model,cif_name,alignn-prediction,min-freqs,cif_path,formation_energy,formula,avg_cn,std_cn
CrystalFlow-gen,formula_EuTmZnFe_relaxed.cif,-0.00062225014,-7.961714556883425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuTmZnFe_relaxed.cif,0.27290854,EuTmZnFe,8.0,0.0
CrystalFlow-gen,formula_FeCu2_relaxed.cif,0.00020963326,-0.1463242601528508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeCu2_relaxed.cif,0.018151462,FeCu2,8.666666666666666,0.4714045207910317
CrystalFlow-gen,formula_GdBrO_relaxed.cif,0.9977015,-0.2730111084547776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdBrO_relaxed.cif,-3.1169128,GdBrO,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_K2AlBr7_relaxed.cif,0.99895835,-0.1270932864868822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2AlBr7_relaxed.cif,-1.583352,K2AlBr7,2.6,2.0591260281974
CrystalFlow-gen,formula_Fe4As13_relaxed.cif,0.01964232,-0.0145496240998636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe4As13_relaxed.cif,-0.10507372,Fe4As13,3.7058823529411766,1.2254509797646858
CrystalFlow-gen,formula_HoTiO4_relaxed.cif,1.0003356,-1.2410180444935237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTiO4_relaxed.cif,-3.2373772,HoTiO4,2.0,1.6666666666666667
CrystalFlow-gen,formula_EuGe4_relaxed.cif,-0.00021023303,-1.0322797092731137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuGe4_relaxed.cif,-0.28000972,EuGe4,4.4,1.9339079605813716
CrystalFlow-gen,formula_Ho2CuRu_relaxed.cif,-0.00068604946,-0.0903537938015449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2CuRu_relaxed.cif,-0.35140547,Ho2CuRu,7.75,0.82915619758885
CrystalFlow-gen,formula_HfTiNi2_relaxed.cif,-0.00016503036,-1.5351555420423584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfTiNi2_relaxed.cif,-0.39234304,HfTiNi2,8.0,0.0
CrystalFlow-gen,formula_HfNi_relaxed.cif,-0.00037407503,-0.0170698225723302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfNi_relaxed.cif,-0.47768593,HfNi,5.65,1.4585952145814822
CrystalFlow-gen,formula_ICl4_relaxed.cif,1.0006114,-3.6435091874929104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_ICl4_relaxed.cif,-0.47284055,ICl4,1.6,0.4898979485566356
CrystalFlow-gen,formula_EuNiO2_relaxed.cif,-0.002667036,-9.727509244319713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuNiO2_relaxed.cif,-2.1731644,EuNiO2,4.25,2.165063509461097
CrystalFlow-gen,formula_EuCu3BiS3_relaxed.cif,0.00021437183,-2.020280677656524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuCu3BiS3_relaxed.cif,-0.8329073,EuCu3BiS3,3.375,1.4947825928876748
CrystalFlow-gen,formula_InSb6Se9Br4_relaxed.cif,0.9979936,-0.8574919616483297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InSb6Se9Br4_relaxed.cif,-0.57788235,InSb6Se9Br4,2.7,1.1874342087037917
CrystalFlow-gen,formula_Ge5W3_relaxed.cif,0.00084841624,-0.956350316946456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge5W3_relaxed.cif,0.019101605,Ge5W3,6.375,1.4947825928876748
CrystalFlow-gen,formula_Hg(Mo3S4)2_relaxed.cif,-0.00046920776,-0.043058112375923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg(Mo3S4)2_relaxed.cif,-0.92332983,Hg(Mo3S4)2,3.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Hf4GaSi_relaxed.cif,-0.00029720739,-0.0393817198986876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4GaSi_relaxed.cif,-0.4190625,Hf4GaSi,10.0,1.1547005383792515
CrystalFlow-gen,formula_HoAl2GaNi_relaxed.cif,-0.0010969751,-0.0661165255144235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoAl2GaNi_relaxed.cif,-0.6327954,HoAl2GaNi,5.2,5.5641710972974225
CrystalFlow-gen,formula_Hf2OsPd_relaxed.cif,-0.0002623871,-5.36059702830004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2OsPd_relaxed.cif,-0.7031667,Hf2OsPd,8.0,0.0
CrystalFlow-gen,formula_K(Ca2H3)3_relaxed.cif,0.99805987,-0.1506252081773173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K(Ca2H3)3_relaxed.cif,-0.45512,K(Ca2H3)3,3.125,0.8569568250501305
CrystalFlow-gen,formula_Hf2O2F5_relaxed.cif,1.0000393,-0.3904865773427914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2O2F5_relaxed.cif,-3.8166368,Hf2O2F5,2.1666666666666665,1.462494064565354
CrystalFlow-gen,formula_GaI4_relaxed.cif,0.9986322,-0.1102382145361651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaI4_relaxed.cif,-0.7972343,GaI4,1.6,1.2
CrystalFlow-gen,formula_IrPt3_relaxed.cif,-0.001739461,-2.526543341778517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_IrPt3_relaxed.cif,0.018751174,IrPt3,12.0,0.0
CrystalFlow-gen,formula_EuPd3_relaxed.cif,-0.0008086264,-5.389520850554471e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuPd3_relaxed.cif,-0.5811589,EuPd3,12.0,0.0
CrystalFlow-gen,formula_Ga3Fe3O8_relaxed.cif,0.998739,-0.4413179533924921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga3Fe3O8_relaxed.cif,-1.9595424,Ga3Fe3O8,3.357142857142857,1.2309777099724346
CrystalFlow-gen,formula_HoSi4O7_relaxed.cif,0.9996854,-0.308306724167882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoSi4O7_relaxed.cif,-2.8157575,HoSi4O7,2.1666666666666665,0.8975274678557508
CrystalFlow-gen,formula_Hf5Bi3(SbPd)2_relaxed.cif,-0.00048118085,-1.0826675981665848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Bi3(SbPd)2_relaxed.cif,-0.48572746,Hf5Bi3(SbPd)2,6.166666666666667,1.9930434571835667
CrystalFlow-gen,formula_FeRh_relaxed.cif,-0.00034474581,2.650168834069526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeRh_relaxed.cif,0.011798114,FeRh,12.0,0.0
CrystalFlow-gen,formula_Ho4Pd3_relaxed.cif,-7.111579e-05,-0.0123111883713126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho4Pd3_relaxed.cif,-0.8083439,Ho4Pd3,5.857142857142857,1.8070158058105026
CrystalFlow-gen,formula_Ho2Si3C_relaxed.cif,0.00062771887,-0.9487785444527592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Si3C_relaxed.cif,-0.54207534,Ho2Si3C,1.8333333333333333,0.6871842709362768
CrystalFlow-gen,formula_FeOF2_relaxed.cif,1.0005702,-0.1525049691722624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeOF2_relaxed.cif,-2.104797,FeOF2,2.5833333333333335,1.4976833963009524
CrystalFlow-gen,formula_Ho(FeSi)2_relaxed.cif,0.00013749301,-0.0767641425254044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho(FeSi)2_relaxed.cif,-0.53884006,Ho(FeSi)2,6.8,4.621688003316537
CrystalFlow-gen,formula_HfAlRh2_relaxed.cif,-0.0009989254,-6.663944814680354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfAlRh2_relaxed.cif,-1.0534542,HfAlRh2,8.0,0.0
CrystalFlow-gen,formula_Fe3Ru_relaxed.cif,-0.00052618235,-1.2762889270769938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe3Ru_relaxed.cif,-0.042521596,Fe3Ru,8.0,0.0
CrystalFlow-gen,formula_EuSbAu2_relaxed.cif,-0.00040509552,-0.4035833623687095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuSbAu2_relaxed.cif,-0.6401455,EuSbAu2,8.0,0.0
CrystalFlow-gen,formula_IrPd6_relaxed.cif,-0.000221055,-4.740892907341295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_IrPd6_relaxed.cif,-0.0024099797,IrPd6,12.0,0.0
CrystalFlow-gen,formula_K(OF2)3_relaxed.cif,0.9989773,-1.762693600544046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K(OF2)3_relaxed.cif,-0.9885969,K(OF2)3,1.5,1.2041594578792296
CrystalFlow-gen,formula_Fe2CoSe4_relaxed.cif,-0.0003888607,-1.48484274389671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2CoSe4_relaxed.cif,-0.085369155,Fe2CoSe4,3.5714285714285716,0.9035079029052513
CrystalFlow-gen,formula_InCuTe2_relaxed.cif,1.0000098,-0.0481897671896253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InCuTe2_relaxed.cif,-0.28512862,InCuTe2,2.625,1.2183492931011204
CrystalFlow-gen,formula_HfSi3W_relaxed.cif,0.0009204149,-4.061852893990023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfSi3W_relaxed.cif,-0.38378775,HfSi3W,6.0,1.0954451150103321
CrystalFlow-gen,formula_GaCu3Se4_relaxed.cif,-0.00031365454,-0.2702510675525054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCu3Se4_relaxed.cif,-0.45140603,GaCu3Se4,4.0,1.0
CrystalFlow-gen,formula_Ho2PClO_relaxed.cif,0.99825907,-0.8255190517554574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2PClO_relaxed.cif,-2.5551682,Ho2PClO,2.6,1.019803902718557
CrystalFlow-gen,formula_Gd2ZnPb_relaxed.cif,-0.0014833845,-7.365098304526416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2ZnPb_relaxed.cif,-0.570647,Gd2ZnPb,8.0,0.0
CrystalFlow-gen,formula_HoPd_relaxed.cif,0.00012465939,-1.2029764074215072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoPd_relaxed.cif,-0.9009342,HoPd,8.0,0.0
CrystalFlow-gen,formula_HfTaBRu_relaxed.cif,-7.244572e-05,-2.458692443533732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfTaBRu_relaxed.cif,0.4874139,HfTaBRu,12.0,0.0
CrystalFlow-gen,formula_Ho3B4Ir3_relaxed.cif,-2.1640211e-05,-0.134258846540871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3B4Ir3_relaxed.cif,-0.77109504,Ho3B4Ir3,4.9,4.323193264243457
CrystalFlow-gen,formula_GdZnHg2_relaxed.cif,-0.0017806776,-6.627586708454053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdZnHg2_relaxed.cif,-0.3964404,GdZnHg2,8.0,0.0
CrystalFlow-gen,formula_HfGe3_relaxed.cif,-0.0008457005,-2.1807819454392927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfGe3_relaxed.cif,-0.37129104,HfGe3,6.166666666666667,2.3392781412697
CrystalFlow-gen,formula_Gd(ThS2)3_relaxed.cif,-0.0010172836,-0.0177552482718424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd(ThS2)3_relaxed.cif,-2.336761,Gd(ThS2)3,4.6,1.2409673645990855
CrystalFlow-gen,formula_Ge2As3Pd5_relaxed.cif,-6.7800283e-06,-0.0131035653723138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2As3Pd5_relaxed.cif,-0.3581931,Ge2As3Pd5,4.7,0.9
CrystalFlow-gen,formula_GdFeS_relaxed.cif,-0.00013803318,-1.2805556270856018e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdFeS_relaxed.cif,-1.2241957,GdFeS,6.0,4.242640687119285
CrystalFlow-gen,formula_Ga(CoSi)2_relaxed.cif,0.0008556992,-0.1258507945018764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga(CoSi)2_relaxed.cif,-0.4563325,Ga(CoSi)2,6.4,1.019803902718557
CrystalFlow-gen,formula_K2(NaSb)3_relaxed.cif,0.00040706247,-0.1312440883865448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2(NaSb)3_relaxed.cif,-0.44174895,K2(NaSb)3,3.625,1.1110243021644486
CrystalFlow-gen,formula_Hf2TlRu(OF)3_relaxed.cif,0.0018507726,-1.2318778981963605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2TlRu(OF)3_relaxed.cif,-2.8735116,Hf2TlRu(OF)3,2.5,0.9219544457292888
CrystalFlow-gen,formula_Ga2AsIr3_relaxed.cif,-0.0006296858,-0.4285751121572532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2AsIr3_relaxed.cif,-0.31839848,Ga2AsIr3,4.75,1.3616778865306827
CrystalFlow-gen,formula_In5Pd3_relaxed.cif,-0.00060597435,-0.4569682927744052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In5Pd3_relaxed.cif,-0.44536734,In5Pd3,5.5,1.7320508075688772
CrystalFlow-gen,formula_InAgTe2_relaxed.cif,0.0041896515,-0.3488367977644936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAgTe2_relaxed.cif,-0.20893854,InAgTe2,5.0,0.0
CrystalFlow-gen,formula_FeSiRuRh_relaxed.cif,3.799796e-06,-1.2275333509454556e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeSiRuRh_relaxed.cif,-0.41583234,FeSiRuRh,7.5,0.8660254037844386
CrystalFlow-gen,formula_GdScNiIr_relaxed.cif,-0.00031343102,-0.7271093695635807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdScNiIr_relaxed.cif,-0.6593592,GdScNiIr,8.0,0.0
CrystalFlow-gen,formula_Ho3As4Se_relaxed.cif,-0.0019477978,-0.0813215220751495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3As4Se_relaxed.cif,-1.1314633,Ho3As4Se,4.0,3.8078865529319543
CrystalFlow-gen,formula_Ho2ZnPd_relaxed.cif,-0.0002367869,-0.076924292359479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2ZnPd_relaxed.cif,-0.62028635,Ho2ZnPd,6.0,1.4142135623730951
CrystalFlow-gen,formula_Ho2AlCu_relaxed.cif,0.0006276369,-0.0717408593315675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2AlCu_relaxed.cif,-0.3441252,Ho2AlCu,4.5,2.5
CrystalFlow-gen,formula_Fe3Sb2_relaxed.cif,0.0003229715,-1.5508469834580791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe3Sb2_relaxed.cif,0.07378538,Fe3Sb2,6.4,1.9595917942265424
CrystalFlow-gen,formula_Fe9SiGe5W3_relaxed.cif,-0.0004538335,-0.1014690139228704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe9SiGe5W3_relaxed.cif,-0.0989841,Fe9SiGe5W3,5.555555555555555,2.1140330656044943
CrystalFlow-gen,formula_Ho4In3Ir_relaxed.cif,0.0005261488,-0.5032873466002715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho4In3Ir_relaxed.cif,-0.600461,Ho4In3Ir,4.9375,2.536452985962878
CrystalFlow-gen,formula_HoBiIr_relaxed.cif,-0.00029727817,-4.630366856372344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoBiIr_relaxed.cif,-0.7181411,HoBiIr,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Ga6Cu_relaxed.cif,-0.0014253482,-0.0510531923494409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga6Cu_relaxed.cif,-0.04171285,Ga6Cu,5.785714285714286,1.2637004294967236
CrystalFlow-gen,formula_HoGa_relaxed.cif,-0.001809895,-1.7170533485259214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoGa_relaxed.cif,-0.587451,HoGa,6.0,0.0
CrystalFlow-gen,formula_In4TeO12_relaxed.cif,0.9996685,-0.7743085383942915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In4TeO12_relaxed.cif,-1.4469137,In4TeO12,2.588235294117647,1.374508405358579
CrystalFlow-gen,formula_HfInN2_relaxed.cif,0.0035289116,-1.931772813529019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfInN2_relaxed.cif,-1.1199965,HfInN2,4.0,1.4142135623730951
CrystalFlow-gen,formula_HoTa2Fe7Co3_relaxed.cif,-0.0011865161,-7.375127717457518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTa2Fe7Co3_relaxed.cif,-0.15053529,HoTa2Fe7Co3,6.384615384615385,1.6426274233894325
CrystalFlow-gen,formula_Ho(Al2Fe)4_relaxed.cif,-0.00025093928,-0.0457366674029057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho(Al2Fe)4_relaxed.cif,-0.38786656,Ho(Al2Fe)4,5.846153846153846,1.8332885058173822
CrystalFlow-gen,formula_FeP2RuRhSe_relaxed.cif,-0.0012279935,-2.605973442311332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeP2RuRhSe_relaxed.cif,-0.51929426,FeP2RuRhSe,3.0,1.5275252316519468
CrystalFlow-gen,formula_IrO_relaxed.cif,-0.0019165166,-1.829815757581012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_IrO_relaxed.cif,-0.6461819,IrO,3.0,0.7071067811865476
CrystalFlow-gen,formula_Hf5Ge6Pd7_relaxed.cif,-1.951307e-05,-0.2870320859340347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Ge6Pd7_relaxed.cif,-0.6832856,Hf5Ge6Pd7,5.833333333333333,1.8929694486000912
CrystalFlow-gen,formula_Ho11Tl5_relaxed.cif,-0.00037460402,-0.0645667214256679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho11Tl5_relaxed.cif,-0.24357674,Ho11Tl5,6.875,1.3169567191065923
CrystalFlow-gen,formula_HgN_relaxed.cif,-0.0005415715,-0.1951648770894298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgN_relaxed.cif,1.5696614,HgN,4.0,0.0
CrystalFlow-gen,formula_HfZrC2_relaxed.cif,-0.000888709,-2.107751807062182e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfZrC2_relaxed.cif,-0.274788,HfZrC2,5.0,0.0
CrystalFlow-gen,formula_HoZnCo4Ni3_relaxed.cif,-0.0012075603,-1.9186155571185768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoZnCo4Ni3_relaxed.cif,-0.0019157827,HoZnCo4Ni3,6.444444444444445,3.467663674294941
CrystalFlow-gen,formula_EuHoSi2(IrC)2_relaxed.cif,0.002045408,-0.7682208699117458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuHoSi2(IrC)2_relaxed.cif,-0.559024,EuHoSi2(IrC)2,1.875,0.5994789404140899
CrystalFlow-gen,formula_GaCuBi2_relaxed.cif,-0.0001968965,-0.5406565248499138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCuBi2_relaxed.cif,0.023401916,GaCuBi2,2.625,0.4841229182759271
CrystalFlow-gen,formula_Gd2HgAs_relaxed.cif,-0.0005017519,-5.8220180003786494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2HgAs_relaxed.cif,-1.0006254,Gd2HgAs,12.0,0.0
CrystalFlow-gen,formula_Ge2Mo4P_relaxed.cif,-0.00074318796,-0.0894328139891872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2Mo4P_relaxed.cif,-0.19828516,Ge2Mo4P,5.0,1.558387444947959
CrystalFlow-gen,formula_Ho2TcPd_relaxed.cif,-0.00028077886,-4.481035110400784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2TcPd_relaxed.cif,-0.40964228,Ho2TcPd,8.0,0.0
CrystalFlow-gen,formula_Hf5Ge3Au4_relaxed.cif,0.0008789301,-0.0502100110027119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Ge3Au4_relaxed.cif,-0.54135704,Hf5Ge3Au4,5.666666666666667,1.247219128924647
CrystalFlow-gen,formula_Ho2ZnIr_relaxed.cif,-0.00062108785,-1.010759345917266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2ZnIr_relaxed.cif,-0.6371903,Ho2ZnIr,4.5,1.5
CrystalFlow-gen,formula_InGa(FeO3)2_relaxed.cif,0.9991416,-0.419304487424933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InGa(FeO3)2_relaxed.cif,-1.8769641,InGa(FeO3)2,3.1,1.3
CrystalFlow-gen,formula_HfCl4_relaxed.cif,0.9982691,-0.795186882238984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCl4_relaxed.cif,-2.3037088,HfCl4,2.4,1.8547236990991407
CrystalFlow-gen,formula_HfTi3O6_relaxed.cif,0.00015878677,-1.7218896684495637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfTi3O6_relaxed.cif,-3.2062597,HfTi3O6,3.45,1.2031209415515967
CrystalFlow-gen,formula_InAg3Ge2Te5_relaxed.cif,1.000029,-0.046364649174699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAg3Ge2Te5_relaxed.cif,-0.152426,InAg3Ge2Te5,3.8181818181818183,0.8331955809010617
CrystalFlow-gen,formula_HoTm2W2O9_relaxed.cif,0.99955773,-0.5914707791163196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTm2W2O9_relaxed.cif,-3.119015,HoTm2W2O9,2.7857142857142856,1.1450871101343856
CrystalFlow-gen,formula_Gd3Pd2F13_relaxed.cif,1.0012202,-0.214391726059747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3Pd2F13_relaxed.cif,-3.3814757,Gd3Pd2F13,3.0555555555555554,1.9285061064121982
CrystalFlow-gen,formula_EuAg3_relaxed.cif,-0.0021654442,-3.3204084704316106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAg3_relaxed.cif,-0.27692077,EuAg3,7.0,0.7071067811865476
CrystalFlow-gen,formula_EuHfGa5Co12_relaxed.cif,-0.0012573823,-0.023591473144734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuHfGa5Co12_relaxed.cif,-0.18207443,EuHfGa5Co12,5.894736842105263,1.7739262680371282
CrystalFlow-gen,formula_Hf2Sc2TiAl3(CuC)2_relaxed.cif,-0.00048994645,-1.893051099542918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2Sc2TiAl3(CuC)2_relaxed.cif,-0.46173668,Hf2Sc2TiAl3(CuC)2,2.5833333333333335,2.2897719440056807
CrystalFlow-gen,formula_In6O8F_relaxed.cif,0.99876916,-0.1193125747961846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In6O8F_relaxed.cif,-1.9995193,In6O8F,3.6,0.8
CrystalFlow-gen,formula_EuDy2CrS3_relaxed.cif,0.00032396242,-0.7971488304191738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuDy2CrS3_relaxed.cif,-1.8333129,EuDy2CrS3,4.571428571428571,1.6781914463529615
CrystalFlow-gen,formula_Hf2MnCu_relaxed.cif,-0.00052836165,-8.257521343930694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2MnCu_relaxed.cif,-0.18245119,Hf2MnCu,8.0,0.0
CrystalFlow-gen,formula_GdThMg2_relaxed.cif,0.00031020492,-1.590443674517404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdThMg2_relaxed.cif,-0.047459617,GdThMg2,8.0,0.0
CrystalFlow-gen,formula_Gd5DyIn2Ge3_relaxed.cif,2.8338283e-05,-0.3906252128698071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd5DyIn2Ge3_relaxed.cif,-0.7162715,Gd5DyIn2Ge3,5.090909090909091,2.0650575802910085
CrystalFlow-gen,formula_Fe2B5_relaxed.cif,-0.00014516711,-0.3987501868760953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2B5_relaxed.cif,-0.19366263,Fe2B5,4.142857142857143,1.551825784457174
CrystalFlow-gen,formula_GaSn_relaxed.cif,0.00036185235,-7.014810525831565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaSn_relaxed.cif,0.009435356,GaSn,8.5,1.5
CrystalFlow-gen,formula_In3SbTe2_relaxed.cif,-0.00091443956,-0.265370091279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3SbTe2_relaxed.cif,-0.22979139,In3SbTe2,4.166666666666667,1.6749792701868151
CrystalFlow-gen,formula_Hf3Os_relaxed.cif,-0.0002233386,-6.421181441380681e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Os_relaxed.cif,-0.38555598,Hf3Os,7.0,3.3166247903554
CrystalFlow-gen,formula_Ho5Pt2_relaxed.cif,-0.00061395764,-0.0075423923899782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho5Pt2_relaxed.cif,-0.82022357,Ho5Pt2,3.9285714285714284,1.9072899889740984
CrystalFlow-gen,formula_HfCdIr2_relaxed.cif,-0.0015777573,-7.43072907560801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCdIr2_relaxed.cif,-0.5368068,HfCdIr2,8.0,0.0
CrystalFlow-gen,formula_FePd_relaxed.cif,-0.00020828843,-5.878892518000554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FePd_relaxed.cif,-0.005523145,FePd,12.0,0.0
CrystalFlow-gen,formula_HfGeRh2_relaxed.cif,-0.0008572191,-8.300720506275651e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfGeRh2_relaxed.cif,-0.823884,HfGeRh2,12.0,0.0
CrystalFlow-gen,formula_Hf3Re(P2W)3_relaxed.cif,-0.0003270656,-0.0953395526163849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Re(P2W)3_relaxed.cif,-0.701632,Hf3Re(P2W)3,4.461538461538462,1.8235799370968766
CrystalFlow-gen,formula_InRh_relaxed.cif,-0.0005310476,-8.749141185133965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InRh_relaxed.cif,-0.39555264,InRh,8.0,0.0
CrystalFlow-gen,formula_GdB2Pd3_relaxed.cif,-0.0009479001,-9.425762231335477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdB2Pd3_relaxed.cif,-0.5147758,GdB2Pd3,7.333333333333333,5.734883511361751
CrystalFlow-gen,formula_Fe2GeO2F_relaxed.cif,0.9995239,-12.001618586482008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2GeO2F_relaxed.cif,-1.6633668,Fe2GeO2F,3.1666666666666665,1.4624940645653537
CrystalFlow-gen,formula_HoMg2Ga3_relaxed.cif,-0.00034429505,-0.7795313569685419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoMg2Ga3_relaxed.cif,-0.3975274,HoMg2Ga3,5.166666666666667,2.192157739660984
CrystalFlow-gen,formula_H2O_relaxed.cif,0.99812675,-1.258095938143715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H2O_relaxed.cif,-1.3204865,H2O,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_HgTe_relaxed.cif,0.0005575307,-5.603535762044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgTe_relaxed.cif,-0.09977744,HgTe,4.0,0.0
CrystalFlow-gen,formula_GaAu_relaxed.cif,5.4035336e-05,-0.0427029349707489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaAu_relaxed.cif,-0.21942057,GaAu,6.333333333333333,1.1055415967851332
CrystalFlow-gen,formula_Hf3As2Se_relaxed.cif,-0.00048846006,-0.047774419737711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3As2Se_relaxed.cif,-1.1603407,Hf3As2Se,6.0,0.0
CrystalFlow-gen,formula_Hf2MnC2_relaxed.cif,-0.002187483,8.110263766046478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2MnC2_relaxed.cif,-0.3166602,Hf2MnC2,4.0,1.0954451150103321
CrystalFlow-gen,formula_Ho4Mn5Sb3_relaxed.cif,-0.0011808053,-0.1296164865001141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho4Mn5Sb3_relaxed.cif,-0.507198,Ho4Mn5Sb3,4.083333333333333,2.253084305765962
CrystalFlow-gen,formula_H3SO7_relaxed.cif,0.99944544,-0.6413924290759676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H3SO7_relaxed.cif,-1.3731756,H3SO7,1.4545454545454546,0.8907235428302467
CrystalFlow-gen,formula_Ho2Zr2S5O3_relaxed.cif,1.0000669,-0.2939907683181439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Zr2S5O3_relaxed.cif,-2.7258997,Ho2Zr2S5O3,2.5833333333333335,1.6051133570215186
CrystalFlow-gen,formula_EuZnSn_relaxed.cif,-0.000679709,-0.0608377414004029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuZnSn_relaxed.cif,-0.5776104,EuZnSn,6.0,4.242640687119285
CrystalFlow-gen,formula_HoZnCdHg_relaxed.cif,-0.0012745894,-4.983293858524813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoZnCdHg_relaxed.cif,-0.32052287,HoZnCdHg,8.0,0.0
CrystalFlow-gen,formula_Hf3Au_relaxed.cif,-0.00076059997,-0.282474179148914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Au_relaxed.cif,-0.26025003,Hf3Au,8.0,2.449489742783178
CrystalFlow-gen,formula_In3GaH4O7_relaxed.cif,0.999761,-0.6519487894341028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3GaH4O7_relaxed.cif,-1.6569073,In3GaH4O7,2.2,1.4696938456699071
CrystalFlow-gen,formula_Ho11Ga(Ni2Pt)2_relaxed.cif,-0.0014249831,-0.0114269732914095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho11Ga(Ni2Pt)2_relaxed.cif,-0.5812512,Ho11Ga(Ni2Pt)2,3.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_EuPt4O9_relaxed.cif,0.0006350428,-0.0818644971905358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuPt4O9_relaxed.cif,-1.3567914,EuPt4O9,3.2857142857142856,1.4356965173029845
CrystalFlow-gen,formula_Ho3Ag2Se7_relaxed.cif,1.0007203,-0.0301184303644927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Ag2Se7_relaxed.cif,-1.3197777,Ho3Ag2Se7,3.6666666666666665,2.173067468400883
CrystalFlow-gen,formula_Fe3B4Sb2O11_relaxed.cif,0.999225,-0.4895402967888183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe3B4Sb2O11_relaxed.cif,-2.1287596,Fe3B4Sb2O11,2.2,1.1224972160321824
CrystalFlow-gen,formula_GaPb3_relaxed.cif,-0.0014152378,-0.6065239917314504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaPb3_relaxed.cif,0.09329027,GaPb3,12.0,0.0
CrystalFlow-gen,formula_Gd3Mg2Pt_relaxed.cif,-0.0004795976,-0.8165221068586772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3Mg2Pt_relaxed.cif,-0.5100604,Gd3Mg2Pt,8.0,1.632993161855452
CrystalFlow-gen,formula_H3Br2_relaxed.cif,0.9981055,-0.0521272424732358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H3Br2_relaxed.cif,-0.5232365,H3Br2,1.0,0.0
CrystalFlow-gen,formula_HgF2_relaxed.cif,1.0001167,-2.745348483244665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgF2_relaxed.cif,-1.6828233,HgF2,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Hf2Al3Cr2In2Co3_relaxed.cif,-0.0006167665,-1.0327652501120632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2Al3Cr2In2Co3_relaxed.cif,-0.26301563,Hf2Al3Cr2In2Co3,4.416666666666667,2.43099202430247
CrystalFlow-gen,formula_HoPt_relaxed.cif,-0.0011976473,-0.5965157456384499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoPt_relaxed.cif,-1.2659502,HoPt,8.0,0.0
CrystalFlow-gen,formula_Ga3Ni5_relaxed.cif,-0.00074088573,-1.3467772183787618e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga3Ni5_relaxed.cif,-0.3360232,Ga3Ni5,10.75,1.479019945774904
CrystalFlow-gen,formula_HoLuIr2_relaxed.cif,-8.253753e-05,-0.749513848715813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoLuIr2_relaxed.cif,-0.9040582,HoLuIr2,8.0,0.0
CrystalFlow-gen,formula_Gd2PO6_relaxed.cif,1.0001436,-0.8817934510033626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2PO6_relaxed.cif,-3.3381355,Gd2PO6,2.7777777777777777,2.042752923427804
CrystalFlow-gen,formula_FeS_relaxed.cif,0.0012544394,-0.7710503447997827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeS_relaxed.cif,-0.67444694,FeS,4.0,0.408248290463863
CrystalFlow-gen,formula_Gd3V4O13_relaxed.cif,1.0002308,-0.1369888679874485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3V4O13_relaxed.cif,-2.9996123,Gd3V4O13,2.2,1.7204650534085253
CrystalFlow-gen,formula_Ho3Mn4Si5_relaxed.cif,-0.00072494894,-0.1918032823727254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Mn4Si5_relaxed.cif,-0.57973605,Ho3Mn4Si5,4.833333333333333,1.4043582955293932
CrystalFlow-gen,formula_Hf3Ru3C4_relaxed.cif,-0.0013997555,-0.4483436252263336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Ru3C4_relaxed.cif,-0.47878835,Hf3Ru3C4,3.8,1.4000000000000001
CrystalFlow-gen,formula_Hf6Mn5Se9_relaxed.cif,-0.00024183095,-0.036075608794441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf6Mn5Se9_relaxed.cif,-0.8406582,Hf6Mn5Se9,4.7,1.3820274961085253
CrystalFlow-gen,formula_HfMg4Ti3_relaxed.cif,-0.00043514743,-0.9772194617958286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfMg4Ti3_relaxed.cif,0.10707387,HfMg4Ti3,6.75,2.436698586202241
CrystalFlow-gen,formula_H3Br_relaxed.cif,0.9986198,-0.8137727782273285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H3Br_relaxed.cif,-0.39054435,H3Br,1.0,0.0
CrystalFlow-gen,formula_EuGdNi4_relaxed.cif,-0.0005050972,-5.004188902338436e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuGdNi4_relaxed.cif,-0.3804261,EuGdNi4,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_EuSiGe_relaxed.cif,0.00034973398,-2.369784480516937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuSiGe_relaxed.cif,-0.5123097,EuSiGe,5.0,3.0
CrystalFlow-gen,formula_HfTiRh2_relaxed.cif,-0.001214236,-0.8182849646879993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfTiRh2_relaxed.cif,-0.81961405,HfTiRh2,8.0,0.0
CrystalFlow-gen,formula_GePRu_relaxed.cif,0.00048727542,-3.0342806048271487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GePRu_relaxed.cif,-0.31725883,GePRu,3.5,1.118033988749895
CrystalFlow-gen,formula_Ge2Te(AsSe2)2_relaxed.cif,0.9993664,-1.3996527409985626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2Te(AsSe2)2_relaxed.cif,-0.11646953,Ge2Te(AsSe2)2,4.333333333333333,1.4907119849998598
CrystalFlow-gen,formula_Ho11Sn4C3_relaxed.cif,0.00030303746,-0.0252100314834845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho11Sn4C3_relaxed.cif,-0.5318005,Ho11Sn4C3,2.8333333333333335,1.4240006242195884
CrystalFlow-gen,formula_Hf3Tc_relaxed.cif,5.048141e-05,-1.1803691052134044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Tc_relaxed.cif,-0.052995175,Hf3Tc,8.0,0.0
CrystalFlow-gen,formula_FeI2_relaxed.cif,-0.00016111508,-0.4088247162308108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeI2_relaxed.cif,-0.025902018,FeI2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Fe4P2N7O5_relaxed.cif,0.99935174,-0.1320884858334961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe4P2N7O5_relaxed.cif,-0.7773787,Fe4P2N7O5,1.9444444444444444,1.078693768830422
CrystalFlow-gen,formula_In5Ag7Sn4_relaxed.cif,0.00031846762,-0.0169712837822751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In5Ag7Sn4_relaxed.cif,-0.013034165,In5Ag7Sn4,7.5625,1.9029171684547912
CrystalFlow-gen,formula_GaCo_relaxed.cif,-0.0001321286,-0.0360539620409539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCo_relaxed.cif,-0.2554803,GaCo,7.0,0.0
CrystalFlow-gen,formula_HoSnPd_relaxed.cif,0.0006004274,-0.654110353746523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoSnPd_relaxed.cif,-0.8682941,HoSnPd,5.083333333333333,1.7057907908715602
CrystalFlow-gen,formula_Ho7Si7Pd2_relaxed.cif,-0.00021938607,-1.2700222302141538e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho7Si7Pd2_relaxed.cif,-0.8541602,Ho7Si7Pd2,4.375,2.315032397181517
CrystalFlow-gen,formula_EuZnCu2Si_relaxed.cif,-0.00069513917,-0.0373268642168009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuZnCu2Si_relaxed.cif,-0.32727012,EuZnCu2Si,6.8,4.621688003316537
CrystalFlow-gen,formula_Hf4VN5_relaxed.cif,0.00031105056,-0.1815367559398542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4VN5_relaxed.cif,-1.7975976,Hf4VN5,4.85,0.3570714214271425
CrystalFlow-gen,formula_Fe8CuO11_relaxed.cif,0.9980428,-0.1732968761794384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe8CuO11_relaxed.cif,-1.3858337,Fe8CuO11,3.0,1.0
CrystalFlow-gen,formula_EuTl2Cl5_relaxed.cif,0.0005593747,-0.2830495952884085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuTl2Cl5_relaxed.cif,-1.9040297,EuTl2Cl5,4.375,1.8666480653835098
CrystalFlow-gen,formula_GdB12_relaxed.cif,-0.0011229292,-4.128599884046247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdB12_relaxed.cif,-0.33261982,GdB12,4.615384615384615,1.5461347109416752
CrystalFlow-gen,formula_EuMgBe2SiO7_relaxed.cif,1.0037029,-0.2310376417814188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuMgBe2SiO7_relaxed.cif,-3.010003,EuMgBe2SiO7,2.5833333333333335,1.114924013354971
CrystalFlow-gen,formula_EuCo5(C2Cl)2_relaxed.cif,0.0006101951,-10.131383744329767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuCo5(C2Cl)2_relaxed.cif,-0.0137384385,EuCo5(C2Cl)2,3.0,1.224744871391589
CrystalFlow-gen,formula_EuMg_relaxed.cif,-0.0006501302,-4.102384010628771e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuMg_relaxed.cif,0.0026384592,EuMg,8.0,0.0
CrystalFlow-gen,formula_EuTl2Ag_relaxed.cif,-0.001430776,-0.2215466619953525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuTl2Ag_relaxed.cif,-0.26163042,EuTl2Ag,8.0,0.0
CrystalFlow-gen,formula_HoBiPt_relaxed.cif,-0.0015369318,-6.213171353937169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoBiPt_relaxed.cif,-1.0048252,HoBiPt,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_HoTlRh2_relaxed.cif,-0.0010819696,-2.789715029676636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTlRh2_relaxed.cif,-0.5477723,HoTlRh2,8.0,0.0
CrystalFlow-gen,formula_HRu_relaxed.cif,-0.0023520999,-2.245425939870513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HRu_relaxed.cif,0.3886051,HRu,6.0,0.0
CrystalFlow-gen,formula_InSn12Rh6I_relaxed.cif,0.0010216869,-0.0749174378325587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InSn12Rh6I_relaxed.cif,-0.43479776,InSn12Rh6I,5.15,2.393219588754864
CrystalFlow-gen,formula_Hf2CrO2_relaxed.cif,-0.0022719242,-1.1588412022044956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2CrO2_relaxed.cif,-1.830263,Hf2CrO2,2.8,0.7483314773547882
CrystalFlow-gen,formula_FeSiO4_relaxed.cif,1.0002792,-0.1764216471954872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeSiO4_relaxed.cif,-2.1047485,FeSiO4,2.388888888888889,1.6034299655179791
CrystalFlow-gen,formula_InSn_relaxed.cif,0.00059302524,-8.666693039561378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InSn_relaxed.cif,0.0013841838,InSn,12.0,0.0
CrystalFlow-gen,formula_Ho3(CdPd2)2_relaxed.cif,0.0001800023,-0.0149806737160917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3(CdPd2)2_relaxed.cif,-0.7923579,Ho3(CdPd2)2,7.111111111111111,2.0245407953653998
CrystalFlow-gen,formula_EuGd2ZnB6_relaxed.cif,0.00011821836,-0.0217202380326953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuGd2ZnB6_relaxed.cif,-0.48345128,EuGd2ZnB6,3.95,1.7457090250096092
CrystalFlow-gen,formula_Ho10In5Co_relaxed.cif,-0.0005425662,-0.0289913442384304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho10In5Co_relaxed.cif,-0.34679258,Ho10In5Co,4.8125,3.225266461860167
CrystalFlow-gen,formula_H3Se3(ClO5)2_relaxed.cif,1.0002098,-0.8959542954395541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H3Se3(ClO5)2_relaxed.cif,-0.95257545,H3Se3(ClO5)2,1.4444444444444444,0.7617394000445604
CrystalFlow-gen,formula_Ho2Co3B_relaxed.cif,-0.0014454424,-0.0246454382797522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Co3B_relaxed.cif,-0.35447663,Ho2Co3B,5.5,4.645786621588784
CrystalFlow-gen,formula_Hf(GeOs)2_relaxed.cif,-4.30122e-05,-0.2564960197877387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf(GeOs)2_relaxed.cif,-0.36733884,Hf(GeOs)2,4.6,2.244994432064365
CrystalFlow-gen,formula_GdAlCo_relaxed.cif,4.2505562e-05,-0.076408116400278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdAlCo_relaxed.cif,-0.39624178,GdAlCo,3.4166666666666665,1.6562172428626494
CrystalFlow-gen,formula_Gd4Ge3AsPt6_relaxed.cif,1.5828758e-05,-0.0226450518752215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd4Ge3AsPt6_relaxed.cif,-1.0317761,Gd4Ge3AsPt6,4.785714285714286,2.5404884633969624
CrystalFlow-gen,formula_GaRh_relaxed.cif,-0.00067610294,-7.523154035792524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaRh_relaxed.cif,-0.70988667,GaRh,8.0,0.0
CrystalFlow-gen,formula_HoPd2Pt3_relaxed.cif,-0.00042234734,-0.0612977519380368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoPd2Pt3_relaxed.cif,-0.65969706,HoPd2Pt3,8.0,2.0
CrystalFlow-gen,formula_EuF2_relaxed.cif,0.00201492,-1.876635289755937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuF2_relaxed.cif,-4.0357947,EuF2,3.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_HfMg3_relaxed.cif,0.00033028424,-1.2510072429120993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfMg3_relaxed.cif,0.14101318,HfMg3,12.0,0.0
CrystalFlow-gen,formula_Fe7O5F4_relaxed.cif,1.0002341,-0.4695661617035009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe7O5F4_relaxed.cif,-1.9036366,Fe7O5F4,3.8125,0.8816709987291178
CrystalFlow-gen,formula_Ho2NiGe3_relaxed.cif,-0.00084753335,-1.2080514484896394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2NiGe3_relaxed.cif,-0.7460371,Ho2NiGe3,4.666666666666667,2.1343747458109497
CrystalFlow-gen,formula_Ho10Sn7C_relaxed.cif,0.00029140338,-0.3724569499660947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho10Sn7C_relaxed.cif,-0.71222246,Ho10Sn7C,4.555555555555555,2.6712922844825124
CrystalFlow-gen,formula_Ho5(GaO4)3_relaxed.cif,1.0007207,-0.0849985063505106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho5(GaO4)3_relaxed.cif,-3.3400257,Ho5(GaO4)3,2.7,1.452583904633395
CrystalFlow-gen,formula_Fe3WO6_relaxed.cif,0.99783885,-0.5075728090269208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe3WO6_relaxed.cif,-1.8873589,Fe3WO6,3.6,1.6248076809271923
CrystalFlow-gen,formula_In3BiSe2_relaxed.cif,-0.0022020265,-0.2339659511500877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3BiSe2_relaxed.cif,-0.3077156,In3BiSe2,3.0,1.2909944487358056
CrystalFlow-gen,formula_Ga2Ge2P3HO12_relaxed.cif,1.0005698,-0.806964215160224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2Ge2P3HO12_relaxed.cif,-2.0656083,Ga2Ge2P3HO12,2.0,1.0954451150103321
CrystalFlow-gen,formula_Fe5Co3_relaxed.cif,-0.00150875,-7.555037346933835e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5Co3_relaxed.cif,-0.009412542,Fe5Co3,8.0,0.0
CrystalFlow-gen,formula_HoInAg_relaxed.cif,-1.5996397e-05,-0.0933673982840738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoInAg_relaxed.cif,-0.40166378,HoInAg,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_Eu5Te4O_relaxed.cif,-0.0011439733,-0.0380014375715425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Eu5Te4O_relaxed.cif,-2.1583266,Eu5Te4O,3.5,2.1563858652847827
CrystalFlow-gen,formula_FePb2IO6_relaxed.cif,0.99893594,-0.2592313152480976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FePb2IO6_relaxed.cif,-1.152873,FePb2IO6,2.3,1.3820274961085255
CrystalFlow-gen,formula_Gd2CdIn_relaxed.cif,-0.0007661469,-6.71696572728717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2CdIn_relaxed.cif,-0.48370618,Gd2CdIn,8.0,0.0
CrystalFlow-gen,formula_In2GaS2_relaxed.cif,0.003939964,-1.434996081379836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2GaS2_relaxed.cif,-0.7797791,In2GaS2,2.4,0.8
CrystalFlow-gen,formula_Hg3Cl4_relaxed.cif,0.9998505,-0.3418042230530841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg3Cl4_relaxed.cif,-0.832482,Hg3Cl4,1.4285714285714286,0.4948716593053935
CrystalFlow-gen,formula_FeCu2O5_relaxed.cif,0.0009121001,-0.4624948152963223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeCu2O5_relaxed.cif,-1.0337962,FeCu2O5,3.0,1.3228756555322954
CrystalFlow-gen,formula_Hg2Bi3(O2F)3_relaxed.cif,1.0017533,-1.4333519955369682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg2Bi3(O2F)3_relaxed.cif,-1.5001278,Hg2Bi3(O2F)3,2.2142857142857144,1.3720980508784675
CrystalFlow-gen,formula_H7CCl4_relaxed.cif,0.9996215,-0.5040423916731306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H7CCl4_relaxed.cif,-0.68996716,H7CCl4,1.3333333333333333,0.8498365855987975
CrystalFlow-gen,formula_HoAl7Fe5_relaxed.cif,2.0101666e-05,-0.0286160454336187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoAl7Fe5_relaxed.cif,-0.3590569,HoAl7Fe5,6.076923076923077,2.2000537917038603
CrystalFlow-gen,formula_In3Cl8_relaxed.cif,0.99925435,-2.467378765652073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3Cl8_relaxed.cif,-1.4551731,In3Cl8,2.0,1.4770978917519928
CrystalFlow-gen,formula_Ge5O9_relaxed.cif,0.99999106,-3.673227006621977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge5O9_relaxed.cif,-1.9568834,Ge5O9,2.2857142857142856,1.0301575072754254
CrystalFlow-gen,formula_In2Cu2O3_relaxed.cif,-7.7053905e-05,-0.6953649106484263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2Cu2O3_relaxed.cif,-1.2447199,In2Cu2O3,2.7142857142857144,1.4846149779161804
CrystalFlow-gen,formula_HoMo5(Se3S)2_relaxed.cif,0.00013106689,-0.0775353896379074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoMo5(Se3S)2_relaxed.cif,-1.0566586,HoMo5(Se3S)2,4.428571428571429,1.3997084244475304
CrystalFlow-gen,formula_Fe2O3_relaxed.cif,0.99780095,-1.182818169153239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2O3_relaxed.cif,-1.7463323,Fe2O3,4.4,1.0198039027185568
CrystalFlow-gen,formula_HfNbSi3Ru4_relaxed.cif,-0.00067161396,-0.1166497509651716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfNbSi3Ru4_relaxed.cif,-0.6866348,HfNbSi3Ru4,4.888888888888889,1.4865653511399612
CrystalFlow-gen,formula_GdRu2_relaxed.cif,-0.0006068945,-5.362263864397666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdRu2_relaxed.cif,-0.24599029,GdRu2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_GdTe2I_relaxed.cif,-0.0018299147,-0.9975317480819422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdTe2I_relaxed.cif,-1.157616,GdTe2I,3.5833333333333335,1.6562172428626494
CrystalFlow-gen,formula_EuIn2_relaxed.cif,-0.0010733791,-1.6310890316729776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuIn2_relaxed.cif,-0.48763463,EuIn2,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_Ge3I3BrCl5_relaxed.cif,1.0008862,-6.2001938652516655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge3I3BrCl5_relaxed.cif,-0.9208169,Ge3I3BrCl5,1.5833333333333333,0.8620067027323834
CrystalFlow-gen,formula_GaS2Cl7_relaxed.cif,1.0001539,-0.3767959862163448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaS2Cl7_relaxed.cif,-1.0001029,GaS2Cl7,1.5,1.02469507659596
CrystalFlow-gen,formula_Ir5W2_relaxed.cif,-0.00060064346,-0.1044748021104971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ir5W2_relaxed.cif,-0.34767276,Ir5W2,9.428571428571429,2.321153829895989
CrystalFlow-gen,formula_GaHg_relaxed.cif,-0.0016943216,-0.2133153410211268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaHg_relaxed.cif,0.0039235204,GaHg,6.0,1.0
CrystalFlow-gen,formula_GeTe3_relaxed.cif,0.0004792139,-0.8548262677509882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeTe3_relaxed.cif,-0.21303353,GeTe3,2.75,0.9682458365518543
CrystalFlow-gen,formula_InSn2Rh5_relaxed.cif,-0.00033599883,-0.0490180118406357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InSn2Rh5_relaxed.cif,-0.3147698,InSn2Rh5,7.875,2.027159342528357
CrystalFlow-gen,formula_Ho(AlFe)6_relaxed.cif,-9.3497336e-05,-0.0402898523265495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho(AlFe)6_relaxed.cif,-0.37177527,Ho(AlFe)6,8.692307692307692,2.365931769112261
CrystalFlow-gen,formula_HoTlCuS2_relaxed.cif,1.0022825,-0.5731461983777519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTlCuS2_relaxed.cif,-1.3867072,HoTlCuS2,3.0,0.0
CrystalFlow-gen,formula_GaGe2Pt3_relaxed.cif,0.00052204356,-0.3215430721170758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaGe2Pt3_relaxed.cif,-0.4656951,GaGe2Pt3,4.416666666666667,0.8620067027323833
CrystalFlow-gen,formula_K2(CuS)3_relaxed.cif,1.0020806,-0.1110262777251748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2(CuS)3_relaxed.cif,-0.8640481,K2(CuS)3,3.75,2.0463381929681126
CrystalFlow-gen,formula_Ho13Os3_relaxed.cif,0.00010740757,-0.1732842738501605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho13Os3_relaxed.cif,-0.19959107,Ho13Os3,2.375,1.79843682124227
CrystalFlow-gen,formula_HgI_relaxed.cif,0.0030752681,-0.2565851098799508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgI_relaxed.cif,-0.16626537,HgI,4.0,1.0
CrystalFlow-gen,formula_HfNiGe_relaxed.cif,-8.983165e-05,-1.1769687328169717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfNiGe_relaxed.cif,-0.6540922,HfNiGe,5.5,3.378855822118882
CrystalFlow-gen,formula_Ge5Ru3_relaxed.cif,-0.0028240085,-1.1505776356063997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge5Ru3_relaxed.cif,-0.22761855,Ge5Ru3,6.75,0.6614378277661477
CrystalFlow-gen,formula_GaWO3_relaxed.cif,0.0002914667,-0.0480394329262437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaWO3_relaxed.cif,-1.5711166,GaWO3,2.0,1.0954451150103321
CrystalFlow-gen,formula_Ho3Fe4O7_relaxed.cif,0.0042599067,-1.0222129603237329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Fe4O7_relaxed.cif,-2.37516,Ho3Fe4O7,2.357142857142857,1.1715156762040515
CrystalFlow-gen,formula_Ge3Sb3Te2Se3_relaxed.cif,0.00070834905,-1.2746859642885748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge3Sb3Te2Se3_relaxed.cif,-0.24913757,Ge3Sb3Te2Se3,4.0,1.7056057308448835
CrystalFlow-gen,formula_EuIn6_relaxed.cif,-0.0011139438,-0.5308648308915794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuIn6_relaxed.cif,-0.23187195,EuIn6,6.0,1.3093073414159542
CrystalFlow-gen,formula_Hf9Ga3N5_relaxed.cif,-0.001530379,-0.0298540768254736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf9Ga3N5_relaxed.cif,-1.3089464,Hf9Ga3N5,3.8823529411764706,2.111100993520748
CrystalFlow-gen,formula_Hf5Se4_relaxed.cif,-0.00013915822,-7.075543408951832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Se4_relaxed.cif,-1.0218362,Hf5Se4,5.166666666666667,1.2583057392117916
CrystalFlow-gen,formula_HCO2_relaxed.cif,0.9978206,-0.7154753557967972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HCO2_relaxed.cif,-1.3073953,HCO2,1.25,0.6614378277661477
CrystalFlow-gen,formula_In3Te4_relaxed.cif,0.99824977,-0.0112629472809497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3Te4_relaxed.cif,-0.4145373,In3Te4,3.4285714285714284,0.49487165930539345
CrystalFlow-gen,formula_FeNiSb3Se_relaxed.cif,-0.0014082491,-2.0247812880973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeNiSb3Se_relaxed.cif,-0.3077547,FeNiSb3Se,4.0,1.4142135623730951
CrystalFlow-gen,formula_Gd3Si6Ni_relaxed.cif,-0.00034712255,-0.0208971360322491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3Si6Ni_relaxed.cif,-0.6724098,Gd3Si6Ni,5.8,4.069397989875161
CrystalFlow-gen,formula_FeAsPbWO6_relaxed.cif,0.999086,-0.1957778651113747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeAsPbWO6_relaxed.cif,-1.7495714,FeAsPbWO6,2.4,1.3564659966250538
CrystalFlow-gen,formula_Ho3(HO2)4_relaxed.cif,0.9994787,-0.498976840638989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3(HO2)4_relaxed.cif,-2.4842737,Ho3(HO2)4,1.9333333333333333,1.4360439485692011
CrystalFlow-gen,formula_Hf4Ta2Si9W_relaxed.cif,0.00045970082,-0.059985396920029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4Ta2Si9W_relaxed.cif,-0.58774745,Hf4Ta2Si9W,5.0,1.9685019685029528
CrystalFlow-gen,formula_HoMg2AlO4_relaxed.cif,0.9994943,-1.631180410275422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoMg2AlO4_relaxed.cif,-3.0036082,HoMg2AlO4,3.25,1.3919410907075054
CrystalFlow-gen,formula_HoIn5Cu7_relaxed.cif,-0.000707075,-0.3236525369784404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoIn5Cu7_relaxed.cif,-0.122455284,HoIn5Cu7,6.3076923076923075,1.635407048113023
CrystalFlow-gen,formula_Fe5Ir2O11_relaxed.cif,-0.0008402467,-0.2053206045791533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5Ir2O11_relaxed.cif,-1.5550169,Fe5Ir2O11,3.7222222222222223,1.0957268290731121
CrystalFlow-gen,formula_Ho11Pt5_relaxed.cif,-0.0006875694,-1.4191301490478377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho11Pt5_relaxed.cif,-0.90569055,Ho11Pt5,4.25,1.920286436967152
CrystalFlow-gen,formula_HfB3C_relaxed.cif,0.00011045486,-0.17459176862285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfB3C_relaxed.cif,-0.40372056,HfB3C,4.0,0.6324555320336759
CrystalFlow-gen,formula_Hf2ZrGe_relaxed.cif,0.00021294132,-2.8841286514405817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2ZrGe_relaxed.cif,-0.45276245,Hf2ZrGe,9.0,1.224744871391589
CrystalFlow-gen,formula_Eu6Au2O11_relaxed.cif,-0.003927853,-0.409884757629156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Eu6Au2O11_relaxed.cif,-2.6334662,Eu6Au2O11,2.9473684210526314,1.4680342822085635
CrystalFlow-gen,formula_Ga2HSeSO7_relaxed.cif,0.9994502,-1.1138542054052316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2HSeSO7_relaxed.cif,-1.7212794,Ga2HSeSO7,1.9166666666666667,0.759202798262025
CrystalFlow-gen,formula_HfAlGa3_relaxed.cif,-0.0013024732,-0.0237609414516906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfAlGa3_relaxed.cif,-0.32519653,HfAlGa3,7.6,1.3564659966250536
CrystalFlow-gen,formula_Ho3Ni8Sn5_relaxed.cif,-0.000116467476,-0.0393663443689118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Ni8Sn5_relaxed.cif,-0.50216675,Ho3Ni8Sn5,5.25,2.5617376914898995
CrystalFlow-gen,formula_K13Sr3_relaxed.cif,-0.0041553825,-0.0042971639646867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K13Sr3_relaxed.cif,-0.12680115,K13Sr3,8.125,0.8569568250501305
CrystalFlow-gen,formula_Ho3Cd2Br9_relaxed.cif,0.9979156,-0.154943428174664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Cd2Br9_relaxed.cif,-1.7127682,Ho3Cd2Br9,2.5,1.349603116263656
CrystalFlow-gen,formula_InAg2Ir_relaxed.cif,-0.0010585189,-7.18091287239818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAg2Ir_relaxed.cif,0.099325806,InAg2Ir,12.0,0.0
CrystalFlow-gen,formula_Ho4Co5Ge11_relaxed.cif,-0.00062068924,-1.2318032872769738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho4Co5Ge11_relaxed.cif,-0.5468882,Ho4Co5Ge11,4.15,2.286372673034735
CrystalFlow-gen,formula_EuIn3_relaxed.cif,-0.00080471486,-5.632679151964605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuIn3_relaxed.cif,-0.41164494,EuIn3,12.0,0.0
CrystalFlow-gen,formula_GaCo11(CuGe)4_relaxed.cif,-7.0139766e-05,-9.241513780573996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCo11(CuGe)4_relaxed.cif,-0.006016001,GaCo11(CuGe)4,10.75,1.6393596310755
CrystalFlow-gen,formula_Hf3Mo2W_relaxed.cif,0.0005358495,-0.4007308761503698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Mo2W_relaxed.cif,-0.08743389,Hf3Mo2W,5.0,3.1622776601683795
CrystalFlow-gen,formula_HgO_relaxed.cif,0.9999714,-0.2500668811513849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgO_relaxed.cif,-0.50175655,HgO,2.0,0.0
CrystalFlow-gen,formula_HgOsO5_relaxed.cif,-0.002470009,-0.8682652294682429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgOsO5_relaxed.cif,-1.2267059,HgOsO5,1.7142857142857142,0.6998542122237652
CrystalFlow-gen,formula_Ho3Ga3CuAu_relaxed.cif,-0.0010665506,-0.0184903071809581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Ga3CuAu_relaxed.cif,-0.66056406,Ho3Ga3CuAu,4.625,2.4717149916606487
CrystalFlow-gen,formula_Fe2Re2WO13_relaxed.cif,0.99941826,-0.3827126005761158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2Re2WO13_relaxed.cif,-1.9314868,Fe2Re2WO13,2.3333333333333335,1.49071198499986
CrystalFlow-gen,formula_EuIn_relaxed.cif,-0.0014054775,-7.042517674845762e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuIn_relaxed.cif,-0.38633543,EuIn,8.0,0.0
CrystalFlow-gen,formula_HoIn(SiO4)2_relaxed.cif,1.0022956,-0.2498078246037273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoIn(SiO4)2_relaxed.cif,-2.773486,HoIn(SiO4)2,2.25,1.689427911059441
CrystalFlow-gen,formula_Fe4BC_relaxed.cif,-0.00075205043,-0.003641553188686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe4BC_relaxed.cif,0.034082532,Fe4BC,3.5,1.6583123951777
CrystalFlow-gen,formula_Fe13Si6Mo_relaxed.cif,4.394725e-05,-1.0958019773645049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe13Si6Mo_relaxed.cif,-0.29079598,Fe13Si6Mo,5.95,2.15580611373101
CrystalFlow-gen,formula_Fe4SO11_relaxed.cif,0.9990381,-0.6549436626555775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe4SO11_relaxed.cif,-1.4833384,Fe4SO11,1.875,0.8569568250501305
CrystalFlow-gen,formula_Ge2Pb3S5_relaxed.cif,0.99821115,-1.3552376176247611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2Pb3S5_relaxed.cif,-0.7943554,Ge2Pb3S5,3.4,1.8547236990991407
CrystalFlow-gen,formula_HoO2_relaxed.cif,1.0022517,-3.8472838027074174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoO2_relaxed.cif,-3.0604153,HoO2,6.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_InCuSeS_relaxed.cif,-0.0012121797,-0.3575555973447416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InCuSeS_relaxed.cif,-0.70925415,InCuSeS,3.25,1.299038105676658
CrystalFlow-gen,formula_Hf2As_relaxed.cif,-0.00046754628,-0.0336345158630009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2As_relaxed.cif,-0.7818401,Hf2As,4.444444444444445,1.7708197167232473
CrystalFlow-gen,formula_FeCu(PO3)3_relaxed.cif,1.0031866,-0.9444241428755084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeCu(PO3)3_relaxed.cif,-2.2788749,FeCu(PO3)3,2.0714285714285716,1.1627728997214075
CrystalFlow-gen,formula_Ga5Ge2O9_relaxed.cif,1.0002093,-0.2645881484436045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga5Ge2O9_relaxed.cif,-2.0124402,Ga5Ge2O9,2.75,0.82915619758885
CrystalFlow-gen,formula_Gd3Ag2S4O_relaxed.cif,1.0003067,-0.4589048026859341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3Ag2S4O_relaxed.cif,-2.140125,Gd3Ag2S4O,2.0,1.0
CrystalFlow-gen,formula_In2Cu5Te6Pd_relaxed.cif,1.000036,-0.0199344583485925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2Cu5Te6Pd_relaxed.cif,-0.2771756,In2Cu5Te6Pd,5.357142857142857,1.7157731642091876
CrystalFlow-gen,formula_GdNiN2Cl_relaxed.cif,0.0009666942,-0.418916989136594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdNiN2Cl_relaxed.cif,-1.1325394,GdNiN2Cl,2.0,1.2649110640673518
CrystalFlow-gen,formula_InBr2_relaxed.cif,0.99811006,-0.442737601325842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InBr2_relaxed.cif,-0.9478358,InBr2,2.5,1.707825127659933
CrystalFlow-gen,formula_H11O2F7_relaxed.cif,1.0004344,-1.3664747358165443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H11O2F7_relaxed.cif,-1.7011889,H11O2F7,1.25,0.6224949798994366
CrystalFlow-gen,formula_HfTl2Zn(TeSe)2_relaxed.cif,0.9985194,-0.3759280600625914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfTl2Zn(TeSe)2_relaxed.cif,-0.8745128,HfTl2Zn(TeSe)2,2.875,1.2183492931011204
CrystalFlow-gen,formula_Ho15Co2RuRh2_relaxed.cif,-0.00035238266,-0.2589993010759236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho15Co2RuRh2_relaxed.cif,-0.3343386,Ho15Co2RuRh2,2.85,1.851350858157362
CrystalFlow-gen,formula_GaGePd6_relaxed.cif,0.00060251355,-5.071519006224049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaGePd6_relaxed.cif,-0.47006473,GaGePd6,7.5,2.8722813232690143
CrystalFlow-gen,formula_EuHo4Mg_relaxed.cif,-0.0002595298,-0.0284581467929793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuHo4Mg_relaxed.cif,-0.0073236674,EuHo4Mg,11.833333333333334,0.37267799624996495
CrystalFlow-gen,formula_EuTmHg2_relaxed.cif,-0.0008264892,-6.240818689449048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuTmHg2_relaxed.cif,-0.48024818,EuTmHg2,8.0,0.0
CrystalFlow-gen,formula_HfRu_relaxed.cif,-0.00011368096,-1.1413701468562045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfRu_relaxed.cif,-0.78818965,HfRu,8.0,0.0
CrystalFlow-gen,formula_Gd(Ga2Fe)4_relaxed.cif,-0.00073318556,-0.0750449658453488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd(Ga2Fe)4_relaxed.cif,-0.28608453,Gd(Ga2Fe)4,7.538461538461538,1.78089798504465
CrystalFlow-gen,formula_Fe3OF5_relaxed.cif,1.0017887,-0.2516251331278019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe3OF5_relaxed.cif,-2.4427335,Fe3OF5,2.7777777777777777,1.4740554623801778
CrystalFlow-gen,formula_Ho4Si10(NiPt)3_relaxed.cif,2.56747e-05,-0.0373967106493592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho4Si10(NiPt)3_relaxed.cif,-0.8095689,Ho4Si10(NiPt)3,4.75,2.021756661915573
CrystalFlow-gen,formula_Ge2SbSe2(IBr)2_relaxed.cif,0.9979179,-0.1067193629734961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2SbSe2(IBr)2_relaxed.cif,-0.40865898,Ge2SbSe2(IBr)2,1.8888888888888888,0.5665577237325317
CrystalFlow-gen,formula_HoCrO3_relaxed.cif,1.0004902,-8.451031585973792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoCrO3_relaxed.cif,-3.245392,HoCrO3,3.2,1.5999999999999999
CrystalFlow-gen,formula_HoTlAu2_relaxed.cif,-0.0005936846,-0.176009346031139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTlAu2_relaxed.cif,-0.5815952,HoTlAu2,8.0,0.0
CrystalFlow-gen,formula_HfThCoSi2_relaxed.cif,0.00033006817,-0.1076674931634308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfThCoSi2_relaxed.cif,-0.6882231,HfThCoSi2,4.8,2.7129319932501077
CrystalFlow-gen,formula_GdIn2Pd_relaxed.cif,-3.715977e-05,-0.8650132112812778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdIn2Pd_relaxed.cif,-0.64132196,GdIn2Pd,3.625,2.4462982238476156
CrystalFlow-gen,formula_EuBPt7_relaxed.cif,-0.0024450682,-0.1136663736239671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuBPt7_relaxed.cif,-0.4429342,EuBPt7,6.777777777777778,4.103596736137642
CrystalFlow-gen,formula_Eu6CoSn7_relaxed.cif,0.00017207861,-0.0181560784354407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Eu6CoSn7_relaxed.cif,-0.63538206,Eu6CoSn7,3.0714285714285716,2.0516295166207246
CrystalFlow-gen,formula_K2Ag2GeSe3_relaxed.cif,0.99867284,-0.1878512205855558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2Ag2GeSe3_relaxed.cif,-0.73158944,K2Ag2GeSe3,3.625,1.2183492931011204
CrystalFlow-gen,formula_Hf3Si4C_relaxed.cif,-7.301569e-06,-3.234009494693629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Si4C_relaxed.cif,-0.59125465,Hf3Si4C,4.5,2.345207879911715
CrystalFlow-gen,formula_Hf5Al3_relaxed.cif,8.558482e-05,-4.7958294365608186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Al3_relaxed.cif,-0.32237008,Hf5Al3,9.5,1.118033988749895
CrystalFlow-gen,formula_Ho2Ni3Ge5_relaxed.cif,-0.0005872138,-0.0860701132010513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Ni3Ge5_relaxed.cif,-0.6348059,Ho2Ni3Ge5,5.5,4.104875150354759
CrystalFlow-gen,formula_GaAgTe2_relaxed.cif,0.009231128,-0.301571390847958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaAgTe2_relaxed.cif,-0.23542348,GaAgTe2,5.0,0.0
CrystalFlow-gen,formula_Ho10CuNi3Pb4_relaxed.cif,-0.00029465556,-0.0166103274850484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho10CuNi3Pb4_relaxed.cif,-0.4495321,Ho10CuNi3Pb4,3.5555555555555554,2.499382639822665
CrystalFlow-gen,formula_HfVGe_relaxed.cif,2.7798116e-05,-0.0495567553466488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfVGe_relaxed.cif,-0.4597248,HfVGe,5.5,1.8929694486000912
CrystalFlow-gen,formula_In(AgO2)2_relaxed.cif,0.00018167868,-2.2787244805819574e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In(AgO2)2_relaxed.cif,-0.95373523,In(AgO2)2,4.0,0.9258200997725514
CrystalFlow-gen,formula_GeAu2O3_relaxed.cif,0.99874437,-0.1340814907217405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeAu2O3_relaxed.cif,-1.0080352,GeAu2O3,1.5,0.7637626158259734
CrystalFlow-gen,formula_Hg5Ge3S4Cl5O3_relaxed.cif,0.9983517,-0.052563936986523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg5Ge3S4Cl5O3_relaxed.cif,-0.9889262,Hg5Ge3S4Cl5O3,1.6,0.7999999999999999
CrystalFlow-gen,formula_Ho(CuGe)2_relaxed.cif,-0.0006172657,-2.2399801772633507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho(CuGe)2_relaxed.cif,-0.40648592,Ho(CuGe)2,4.2,1.32664991614216
CrystalFlow-gen,formula_Ho3(Zn2Ni)2_relaxed.cif,-0.0009998381,-1.0135675582353229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3(Zn2Ni)2_relaxed.cif,-0.43585813,Ho3(Zn2Ni)2,6.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Ho3Ti4Al5_relaxed.cif,0.00018725172,-0.0545554779653779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Ti4Al5_relaxed.cif,-0.3277684,Ho3Ti4Al5,5.666666666666667,1.9720265943665387
CrystalFlow-gen,formula_InTe2(MoSe2)3_relaxed.cif,0.23115043,-3.4187095951166104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InTe2(MoSe2)3_relaxed.cif,-0.6025099,InTe2(MoSe2)3,4.0,1.4142135623730951
CrystalFlow-gen,formula_HfBeAlO3_relaxed.cif,0.9990537,-2.04457428631092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfBeAlO3_relaxed.cif,-2.6967008,HfBeAlO3,2.1666666666666665,1.0671873729054748
CrystalFlow-gen,formula_GaGeSe5O13_relaxed.cif,1.000544,-1.3768647287230082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaGeSe5O13_relaxed.cif,-1.1473608,GaGeSe5O13,1.7,0.9
CrystalFlow-gen,formula_Ga8Pt3_relaxed.cif,-2.578646e-05,-0.0866437234784634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga8Pt3_relaxed.cif,-0.4881655,Ga8Pt3,4.909090909090909,1.5640591394622958
CrystalFlow-gen,formula_Ge3PtRh_relaxed.cif,0.0006146915,-1.405685393472467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge3PtRh_relaxed.cif,-0.36513472,Ge3PtRh,4.8,1.16619037896906
CrystalFlow-gen,formula_Hf2TlPtSe3_relaxed.cif,0.0020218007,-1.29965843765661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2TlPtSe3_relaxed.cif,-1.2944696,Hf2TlPtSe3,4.0,1.5118578920369088
CrystalFlow-gen,formula_GdAl3_relaxed.cif,8.4638596e-05,-9.837589061670597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdAl3_relaxed.cif,-0.33683747,GdAl3,12.0,0.0
CrystalFlow-gen,formula_K(AgS)2_relaxed.cif,0.9979923,-1.2255981982507538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K(AgS)2_relaxed.cif,-0.66829765,K(AgS)2,4.0,2.0976176963403033
CrystalFlow-gen,formula_In3GaP3Cl11_relaxed.cif,1.0008198,-0.4834356077653593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3GaP3Cl11_relaxed.cif,-1.1858847,In3GaP3Cl11,1.6666666666666667,1.0540925533894596
CrystalFlow-gen,formula_GeTe8Mo2W_relaxed.cif,0.00027965754,-3.099370534040736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeTe8Mo2W_relaxed.cif,0.08350499,GeTe8Mo2W,4.666666666666667,2.6246692913372702
CrystalFlow-gen,formula_EuO_relaxed.cif,-0.004675813,-1.3210381807315768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuO_relaxed.cif,-3.0837457,EuO,4.0,0.0
CrystalFlow-gen,formula_GdU3(NiSn7)2_relaxed.cif,0.00024455413,-0.0188310895324193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdU3(NiSn7)2_relaxed.cif,-0.25883907,GdU3(NiSn7)2,3.75,3.1284980421921316
CrystalFlow-gen,formula_In3SnS4_relaxed.cif,0.0037042312,-1.1030166051831114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3SnS4_relaxed.cif,-0.83568645,In3SnS4,3.25,1.299038105676658
CrystalFlow-gen,formula_FeF3_relaxed.cif,1.0003942,-1.5004374172001411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeF3_relaxed.cif,-2.714003,FeF3,3.0,1.7320508075688772
CrystalFlow-gen,formula_InSnAu2_relaxed.cif,0.00093688443,-0.5585130510225951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InSnAu2_relaxed.cif,-0.13474888,InSnAu2,5.5,1.5
CrystalFlow-gen,formula_Ho4(CoB)3_relaxed.cif,-0.0013299733,-0.5135068911876349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho4(CoB)3_relaxed.cif,-0.35681587,Ho4(CoB)3,2.7,1.3453624047073711
CrystalFlow-gen,formula_Ge2RhO7_relaxed.cif,0.9997027,-0.4920804560407132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2RhO7_relaxed.cif,-1.3879007,Ge2RhO7,2.0,1.0954451150103321
CrystalFlow-gen,formula_GeTe4Pb4S_relaxed.cif,0.9976829,-0.5604150776627983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeTe4Pb4S_relaxed.cif,-0.45875597,GeTe4Pb4S,4.2,2.227105745132009
CrystalFlow-gen,formula_HoErAgPd_relaxed.cif,0.00051152706,-0.6551389195099132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoErAgPd_relaxed.cif,-0.6123042,HoErAgPd,8.0,0.0
CrystalFlow-gen,formula_HoErPd2_relaxed.cif,0.00029447675,-1.2410811859664248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoErPd2_relaxed.cif,-0.90617037,HoErPd2,8.0,0.0
CrystalFlow-gen,formula_FeAsS2_relaxed.cif,0.0014265254,-0.0644643072111437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeAsS2_relaxed.cif,-0.54030126,FeAsS2,3.1666666666666665,0.9860132971832694
CrystalFlow-gen,formula_K2AuBr7_relaxed.cif,0.9988916,-0.1677311694758508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2AuBr7_relaxed.cif,-1.1599984,K2AuBr7,2.1,1.7578395831246945
CrystalFlow-gen,formula_EuInAu3_relaxed.cif,0.00020828843,-0.3056779680275129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuInAu3_relaxed.cif,-0.5146147,EuInAu3,5.2,1.469693845669907
CrystalFlow-gen,formula_HgPbF7_relaxed.cif,0.99951506,-1.1525120408680027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgPbF7_relaxed.cif,-1.9251616,HgPbF7,1.7777777777777777,1.227262335243029
CrystalFlow-gen,formula_Gd4In4NiGe3_relaxed.cif,-8.844212e-05,-0.9891994854731332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd4In4NiGe3_relaxed.cif,-0.6320743,Gd4In4NiGe3,3.5,2.29128784747792
CrystalFlow-gen,formula_GdTl_relaxed.cif,-0.00077792257,-5.48637482948716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdTl_relaxed.cif,-0.38958824,GdTl,12.0,0.0
CrystalFlow-gen,formula_Ho3Ge4_relaxed.cif,-0.00057376176,-0.0310393502739571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Ge4_relaxed.cif,-0.8169135,Ho3Ge4,4.0,2.9760952365713798
CrystalFlow-gen,formula_In(NiAs)2_relaxed.cif,-0.0015400462,-1.098890549147998e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In(NiAs)2_relaxed.cif,-0.2452423,In(NiAs)2,6.0,1.6733200530681511
CrystalFlow-gen,formula_Hf5Zr4Nb2Ni2Sn5_relaxed.cif,0.0006602593,-0.0249675139937169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Zr4Nb2Ni2Sn5_relaxed.cif,-0.3803001,Hf5Zr4Nb2Ni2Sn5,7.0,2.4720661623652207
CrystalFlow-gen,formula_Ho3Ga2Ni3_relaxed.cif,-0.0017717257,-0.7909707853643616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Ga2Ni3_relaxed.cif,-0.5725711,Ho3Ga2Ni3,4.375,1.3169567191065923
CrystalFlow-gen,formula_Ho11Pt6_relaxed.cif,-0.00076174736,-0.0162386483551487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho11Pt6_relaxed.cif,-0.9976593,Ho11Pt6,4.470588235294118,1.6130952000943632
CrystalFlow-gen,formula_Eu5Sb3_relaxed.cif,-0.0016793385,-0.1945437465190746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Eu5Sb3_relaxed.cif,-1.1485057,Eu5Sb3,4.75,1.1989578808281798
CrystalFlow-gen,formula_Ho2MnGaFeCo_relaxed.cif,-0.002353415,-0.0430726813738044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2MnGaFeCo_relaxed.cif,-0.2879089,Ho2MnGaFeCo,9.0,4.96655480858378
CrystalFlow-gen,formula_HfZrIn4Sn_relaxed.cif,0.00014918298,-0.0715076262078756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfZrIn4Sn_relaxed.cif,-0.23296921,HfZrIn4Sn,9.571428571428571,0.9035079029052513
CrystalFlow-gen,formula_HfMnP_relaxed.cif,-0.0012676977,-0.9521568545941996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfMnP_relaxed.cif,-0.83472824,HfMnP,7.333333333333333,4.714045207910317
CrystalFlow-gen,formula_GeRh_relaxed.cif,0.0004635863,-0.0630350974718546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeRh_relaxed.cif,-0.4623042,GeRh,5.333333333333333,0.7453559924999298
CrystalFlow-gen,formula_Ho2Ni2Ge_relaxed.cif,-0.00049517676,-7.564368553035616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Ni2Ge_relaxed.cif,-0.6745745,Ho2Ni2Ge,5.2,2.3151673805580453
CrystalFlow-gen,formula_GdB3Rh4_relaxed.cif,-0.0010744259,-2.139462158741676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdB3Rh4_relaxed.cif,-0.5834031,GdB3Rh4,2.8125,1.3792547806696194
CrystalFlow-gen,formula_In3Sn2PS8_relaxed.cif,1.0010489,-0.1534341494005636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3Sn2PS8_relaxed.cif,-0.80435073,In3Sn2PS8,2.7142857142857144,1.3324827218698307
CrystalFlow-gen,formula_Ho5Ge5F6_relaxed.cif,0.0005806014,-1.215895089483027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho5Ge5F6_relaxed.cif,-2.4967327,Ho5Ge5F6,2.75,1.14564392373896
CrystalFlow-gen,formula_K2(CuSe)3_relaxed.cif,0.9991642,-0.6908721396825432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2(CuSe)3_relaxed.cif,-0.74338746,K2(CuSe)3,3.375,1.8666480653835098
CrystalFlow-gen,formula_FeP2O7F_relaxed.cif,1.000624,-0.8954206803588266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeP2O7F_relaxed.cif,-2.0789933,FeP2O7F,1.6363636363636365,0.8813963377120597
CrystalFlow-gen,formula_Ho5V4O11_relaxed.cif,0.9974251,-2.115120396019626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho5V4O11_relaxed.cif,-2.944881,Ho5V4O11,3.8,0.812403840463596
CrystalFlow-gen,formula_Hf2ReOs_relaxed.cif,-0.00047436357,-8.39861976874912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2ReOs_relaxed.cif,-0.5344964,Hf2ReOs,8.0,0.0
CrystalFlow-gen,formula_Hf10Al3FeRu2_relaxed.cif,-0.00048386306,-0.0666711233562451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf10Al3FeRu2_relaxed.cif,-0.3816254,Hf10Al3FeRu2,6.1875,2.068174013471787
CrystalFlow-gen,formula_Hf7Th2Sn5Os6_relaxed.cif,0.0013351552,-0.0284492506442107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf7Th2Sn5Os6_relaxed.cif,-0.44086254,Hf7Th2Sn5Os6,4.8,1.4352700094407325
CrystalFlow-gen,formula_Ga2Ni13B3_relaxed.cif,-0.0012942217,-1.154221162382798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2Ni13B3_relaxed.cif,-0.2952609,Ga2Ni13B3,3.4444444444444446,2.966895538404153
CrystalFlow-gen,formula_Ga6FeNiPt8_relaxed.cif,-0.00081752986,-0.0183737120107981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga6FeNiPt8_relaxed.cif,-0.51394534,Ga6FeNiPt8,6.5625,1.4128318194321643
CrystalFlow-gen,formula_InO_relaxed.cif,0.99885,-1.455043059823902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InO_relaxed.cif,-1.6222588,InO,2.75,1.0897247358851685
CrystalFlow-gen,formula_HgH6PbO4_relaxed.cif,0.99578667,-0.8783686332821723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgH6PbO4_relaxed.cif,-1.2326225,HgH6PbO4,1.3333333333333333,0.6236095644623235
CrystalFlow-gen,formula_Gd3B17_relaxed.cif,-0.0011898801,-0.0862766944426518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3B17_relaxed.cif,-0.5144212,Gd3B17,4.95,2.7834331319433563
CrystalFlow-gen,formula_Fe2B2Pd_relaxed.cif,-0.0008561015,-0.0905347485608113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2B2Pd_relaxed.cif,-0.2740139,Fe2B2Pd,5.6,1.2
CrystalFlow-gen,formula_Hf2UO9_relaxed.cif,0.7222893,-0.2952873019526968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2UO9_relaxed.cif,-3.0367765,Hf2UO9,2.0833333333333335,0.8620067027323833
CrystalFlow-gen,formula_Ho7Cu5_relaxed.cif,0.00033748522,-0.1582746628755164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho7Cu5_relaxed.cif,-0.21930194,Ho7Cu5,4.5,2.101586702153082
CrystalFlow-gen,formula_HoMgAlNi3_relaxed.cif,-0.0015776679,-1.052616427357952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoMgAlNi3_relaxed.cif,-0.44825932,HoMgAlNi3,5.833333333333333,2.733536577809454
CrystalFlow-gen,formula_Hg3Sb3Te_relaxed.cif,-0.0012321658,-0.2456757452297325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg3Sb3Te_relaxed.cif,-0.14423399,Hg3Sb3Te,2.4285714285714284,0.7284313590846836
CrystalFlow-gen,formula_Ge3H7_relaxed.cif,0.9995301,-0.4933762399821521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge3H7_relaxed.cif,0.012590304,Ge3H7,1.5,0.8660254037844386
CrystalFlow-gen,formula_FeCo2Ge_relaxed.cif,-0.00021383911,-1.246948339272559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeCo2Ge_relaxed.cif,-0.107763395,FeCo2Ge,12.0,0.0
CrystalFlow-gen,formula_Gd2YCo5O12_relaxed.cif,-0.0016752966,-0.037176468025026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2YCo5O12_relaxed.cif,-2.2655535,Gd2YCo5O12,3.7,1.8734993995195193
CrystalFlow-gen,formula_Ga2Ni7O11_relaxed.cif,0.002345398,-0.3677178823335144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2Ni7O11_relaxed.cif,-1.1550479,Ga2Ni7O11,3.6,1.019803902718557
CrystalFlow-gen,formula_EuAg2Sn_relaxed.cif,-0.00021158159,-0.5116896391687218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAg2Sn_relaxed.cif,-0.3209368,EuAg2Sn,8.0,0.0
CrystalFlow-gen,formula_Hf3In7Ni_relaxed.cif,-0.00019609928,-0.6561597219071432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3In7Ni_relaxed.cif,-0.19290416,Hf3In7Ni,7.181818181818182,3.432946834272583
CrystalFlow-gen,formula_Gd2CuPt_relaxed.cif,-0.00017745048,-1.5041719993770288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2CuPt_relaxed.cif,-0.64640844,Gd2CuPt,7.0,1.0
CrystalFlow-gen,formula_Ho5H4Cl2O5_relaxed.cif,0.999058,-0.2271248753800328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho5H4Cl2O5_relaxed.cif,-2.550204,Ho5H4Cl2O5,2.625,1.3635890143294642
CrystalFlow-gen,formula_GdSb(TeSe)2_relaxed.cif,0.99525213,-0.2803987142478581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdSb(TeSe)2_relaxed.cif,-1.0364732,GdSb(TeSe)2,1.8333333333333333,0.8975274678557507
CrystalFlow-gen,formula_Hf3CoSi2_relaxed.cif,-6.6526234e-05,-1.742683111806284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3CoSi2_relaxed.cif,-0.74714005,Hf3CoSi2,3.8333333333333335,2.1147629234082532
CrystalFlow-gen,formula_HfCl7_relaxed.cif,1.0001165,-0.0740434447291267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCl7_relaxed.cif,-1.7474688,HfCl7,1.5,1.0
CrystalFlow-gen,formula_EuInAu2_relaxed.cif,-3.0446798e-05,-4.2190181545296734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuInAu2_relaxed.cif,-0.5641426,EuInAu2,8.0,0.0
CrystalFlow-gen,formula_H4I_relaxed.cif,0.99990785,-1.22736077244906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H4I_relaxed.cif,-0.12984842,H4I,1.6,1.2
CrystalFlow-gen,formula_FeNiMo5S7_relaxed.cif,-0.0010054931,-0.0348455393388886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeNiMo5S7_relaxed.cif,-0.81186306,FeNiMo5S7,4.214285714285714,1.2058530725810093
CrystalFlow-gen,formula_Hf4Al5Ir3_relaxed.cif,0.0002968982,-0.2680437784111247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4Al5Ir3_relaxed.cif,-0.8340794,Hf4Al5Ir3,6.5,1.4433756729740645
CrystalFlow-gen,formula_GaAg2S5_relaxed.cif,1.0000324,-0.0894086113920795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaAg2S5_relaxed.cif,-0.531702,GaAg2S5,1.875,0.9270248108869579
CrystalFlow-gen,formula_Ho3Fe2N7_relaxed.cif,0.003225103,-0.4368844044443044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Fe2N7_relaxed.cif,-0.95007896,Ho3Fe2N7,2.5833333333333335,1.6562172428626494
CrystalFlow-gen,formula_Ho(SiPd)2_relaxed.cif,0.00079984963,-0.0872596398786765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho(SiPd)2_relaxed.cif,-0.8877971,Ho(SiPd)2,5.7,3.3481338085566414
CrystalFlow-gen,formula_GdI3_relaxed.cif,0.9999614,-0.4205172181912974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdI3_relaxed.cif,-1.7063321,GdI3,3.0833333333333335,1.8008485654145256
CrystalFlow-gen,formula_HoUSi2Ni_relaxed.cif,8.5454434e-05,-0.5078703921198765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoUSi2Ni_relaxed.cif,-0.636877,HoUSi2Ni,3.0,1.0954451150103321
CrystalFlow-gen,formula_In3SbPPd13_relaxed.cif,-0.0007971972,-0.009586817742342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3SbPPd13_relaxed.cif,-0.47569063,In3SbPPd13,6.444444444444445,3.961231882216864
CrystalFlow-gen,formula_HfBeRh2_relaxed.cif,-0.0017869994,-8.717059260912133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfBeRh2_relaxed.cif,-0.7905543,HfBeRh2,8.0,0.0
CrystalFlow-gen,formula_Gd2In5Pd11_relaxed.cif,-0.00083909556,-0.0159907953247488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2In5Pd11_relaxed.cif,-0.6729578,Gd2In5Pd11,7.333333333333333,1.4529663145135578
CrystalFlow-gen,formula_FeCoTc2_relaxed.cif,-0.0008284189,-8.778036933487434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeCoTc2_relaxed.cif,-0.025416404,FeCoTc2,12.0,0.0
CrystalFlow-gen,formula_HoAlAu_relaxed.cif,0.0004958585,-1.5577651820854094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoAlAu_relaxed.cif,-0.7996789,HoAlAu,6.0,4.242640687119285
CrystalFlow-gen,formula_Hf2Zn3P4_relaxed.cif,-0.0015291795,-0.1045625614000775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2Zn3P4_relaxed.cif,-0.57227147,Hf2Zn3P4,5.777777777777778,1.6850834320114558
CrystalFlow-gen,formula_In2AgSn(MoS3)2_relaxed.cif,0.0030570962,-0.1574152664231436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2AgSn(MoS3)2_relaxed.cif,-0.7819313,In2AgSn(MoS3)2,3.3333333333333335,1.3743685418725535
CrystalFlow-gen,formula_GaCu5GeAu_relaxed.cif,-0.00092314556,-0.0321404485103808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCu5GeAu_relaxed.cif,-0.007901266,GaCu5GeAu,12.0,0.0
CrystalFlow-gen,formula_Ho9Cu2Sb7_relaxed.cif,0.00016353652,-0.0109260676271556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho9Cu2Sb7_relaxed.cif,-0.9946437,Ho9Cu2Sb7,4.444444444444445,1.9499920860871383
CrystalFlow-gen,formula_FePd3_relaxed.cif,0.00027799606,-9.600810772379405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FePd3_relaxed.cif,-0.088485464,FePd3,12.0,0.0
CrystalFlow-gen,formula_In3Pd_relaxed.cif,-0.00052319467,-0.817658529947446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3Pd_relaxed.cif,-0.30673724,In3Pd,4.416666666666667,2.4650332429581736
CrystalFlow-gen,formula_In2Ag2S3_relaxed.cif,0.9996269,-0.1458584399216335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2Ag2S3_relaxed.cif,-0.6267473,In2Ag2S3,3.5714285714285716,0.7284313590846836
CrystalFlow-gen,formula_EuAu2_relaxed.cif,-0.00037781894,-7.593911972142313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAu2_relaxed.cif,-0.7407223,EuAu2,6.0,4.242640687119285
CrystalFlow-gen,formula_Ho10Cu2Ni5Sn_relaxed.cif,0.00010675937,-0.2093676589920247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho10Cu2Ni5Sn_relaxed.cif,-0.40354574,Ho10Cu2Ni5Sn,2.9444444444444446,1.2234841969747354
CrystalFlow-gen,formula_InAg2BiSe4_relaxed.cif,0.99848306,-0.1313241544843446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAg2BiSe4_relaxed.cif,-0.48678267,InAg2BiSe4,3.5,0.5
CrystalFlow-gen,formula_Hf9Si6W_relaxed.cif,0.00044105202,-1.6294913513553305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf9Si6W_relaxed.cif,-0.71215534,Hf9Si6W,5.0625,1.6758859597239903
CrystalFlow-gen,formula_Ho2TlSi3O8_relaxed.cif,1.0005422,-2.336593936844704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2TlSi3O8_relaxed.cif,-2.977854,Ho2TlSi3O8,2.2142857142857144,1.3190132366156704
CrystalFlow-gen,formula_HfGe_relaxed.cif,-0.00037281215,-0.0636101268616459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfGe_relaxed.cif,-0.649674,HfGe,4.666666666666667,1.7950549357115013
CrystalFlow-gen,formula_GdAl6Mo_relaxed.cif,0.0005718097,-3.3286975658656868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdAl6Mo_relaxed.cif,-0.16891548,GdAl6Mo,5.25,1.984313483298443
CrystalFlow-gen,formula_Fe11P6Pb_relaxed.cif,-0.00013893098,-0.7817027535351974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe11P6Pb_relaxed.cif,-0.38032395,Fe11P6Pb,4.5,1.3017082793177757
CrystalFlow-gen,formula_HClO_relaxed.cif,1.0010856,-1.1842578170917586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HClO_relaxed.cif,-0.7709539,HClO,1.5,0.7637626158259734
CrystalFlow-gen,formula_EuTmIrOs_relaxed.cif,-0.0010921061,-4.2941757621161123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuTmIrOs_relaxed.cif,-0.21463679,EuTmIrOs,8.0,0.0
CrystalFlow-gen,formula_K2Bi4S3O11_relaxed.cif,1.0003623,-0.4318423637248409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2Bi4S3O11_relaxed.cif,-1.7655586,K2Bi4S3O11,1.9,0.8306623862918076
CrystalFlow-gen,formula_Ga3Sn4Ir_relaxed.cif,0.0007684976,-0.0839315050643606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga3Sn4Ir_relaxed.cif,-0.19327477,Ga3Sn4Ir,4.125,1.2686114456365274
CrystalFlow-gen,formula_InSn2Rh_relaxed.cif,0.0008276552,-0.3825759270074946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InSn2Rh_relaxed.cif,-0.33058482,InSn2Rh,4.416666666666667,2.253084305765962
CrystalFlow-gen,formula_HoFeO3_relaxed.cif,0.9992727,-0.323285641948116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoFeO3_relaxed.cif,-2.9407578,HoFeO3,3.6,1.9595917942265426
CrystalFlow-gen,formula_Ga3As6Se11_relaxed.cif,1.0000228,-0.2910365771663885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga3As6Se11_relaxed.cif,-0.31657895,Ga3As6Se11,2.5,0.5916079783099616
CrystalFlow-gen,formula_GePdF5_relaxed.cif,0.0013634562,-0.1494632546519551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GePdF5_relaxed.cif,-2.2141724,GePdF5,1.7857142857142858,1.0809104250301111
CrystalFlow-gen,formula_Ho6In(Ge2Ir3)2_relaxed.cif,0.00065950677,-0.4242406427843139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho6In(Ge2Ir3)2_relaxed.cif,-0.87040854,Ho6In(Ge2Ir3)2,4.117647058823529,1.936715015665215
CrystalFlow-gen,formula_Ga_relaxed.cif,-0.0011203997,-1.0112473338353717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga_relaxed.cif,-0.026748225,Ga,5.0,0.0
CrystalFlow-gen,formula_InHg3_relaxed.cif,-0.0019512102,-6.314491797018965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InHg3_relaxed.cif,-0.023040324,InHg3,8.0,0.0
CrystalFlow-gen,formula_Ho3Fe5O12_relaxed.cif,0.99981797,-0.1154345260942203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Fe5O12_relaxed.cif,-2.3967056,Ho3Fe5O12,2.75,1.6695807857064
CrystalFlow-gen,formula_InRh3C_relaxed.cif,-0.0003112629,-1.3903801971676457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InRh3C_relaxed.cif,-0.16789465,InRh3C,4.8,3.919183588453085
CrystalFlow-gen,formula_HoSe2_relaxed.cif,0.99988675,-0.457070917402245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoSe2_relaxed.cif,-1.6321204,HoSe2,3.6666666666666665,2.2852182001336816
CrystalFlow-gen,formula_HfOs_relaxed.cif,-0.00042717904,-1.8806001354633346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfOs_relaxed.cif,-0.6830547,HfOs,8.0,0.0
CrystalFlow-gen,formula_In5Se2S7_relaxed.cif,1.0003465,-0.1042255881010178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In5Se2S7_relaxed.cif,-0.802312,In5Se2S7,2.2142857142857144,0.860113898485164
CrystalFlow-gen,formula_EuMgIrPd_relaxed.cif,-0.00026019663,-0.8111732779607201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuMgIrPd_relaxed.cif,-0.38513374,EuMgIrPd,8.0,0.0
CrystalFlow-gen,formula_Hf2NbAlSi2_relaxed.cif,0.00020002946,-0.0453347640919315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2NbAlSi2_relaxed.cif,-0.5947628,Hf2NbAlSi2,4.166666666666667,1.3437096247164249
CrystalFlow-gen,formula_HoAu3_relaxed.cif,-9.218231e-05,1.5475682739315364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoAu3_relaxed.cif,-0.7132163,HoAu3,12.0,0.0
CrystalFlow-gen,formula_EuCo2NiClO6_relaxed.cif,-0.003179118,-0.1182099033594975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuCo2NiClO6_relaxed.cif,-1.4931664,EuCo2NiClO6,2.6363636363636362,1.1499191491521379
CrystalFlow-gen,formula_EuB3Ir4_relaxed.cif,-0.00034775212,-0.0332133187908322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuB3Ir4_relaxed.cif,-0.5022949,EuB3Ir4,3.25,2.331844763272204
CrystalFlow-gen,formula_FeAu3O5_relaxed.cif,0.000553295,-2.986661115803261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeAu3O5_relaxed.cif,-0.7239697,FeAu3O5,2.7777777777777777,0.7856742013183862
CrystalFlow-gen,formula_Ge2P5Pd11_relaxed.cif,0.00015624613,-1.3624849886345898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2P5Pd11_relaxed.cif,-0.48779926,Ge2P5Pd11,4.0,1.6666666666666667
CrystalFlow-gen,formula_EuAl2Pd3_relaxed.cif,-0.00023514032,-0.0444601102744327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAl2Pd3_relaxed.cif,-0.84144926,EuAl2Pd3,3.8333333333333335,1.2801909579781012
CrystalFlow-gen,formula_Hf4SeS5_relaxed.cif,0.99760604,-0.0157201160078695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4SeS5_relaxed.cif,-1.920586,Hf4SeS5,4.8,1.1661903789690602
CrystalFlow-gen,formula_Hf2CoSi3_relaxed.cif,0.00019008666,-0.0706980108090005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2CoSi3_relaxed.cif,-0.73788834,Hf2CoSi3,4.666666666666667,2.4267032964268394
CrystalFlow-gen,formula_EuGa5Cu3_relaxed.cif,-0.0016065389,-0.6314136512111742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuGa5Cu3_relaxed.cif,-0.2833628,EuGa5Cu3,6.555555555555555,3.337034981706935
CrystalFlow-gen,formula_InCu3_relaxed.cif,-0.0009054877,-1.2584226311020617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InCu3_relaxed.cif,0.05855225,InCu3,9.5,1.6583123951777
CrystalFlow-gen,formula_Hg2As6OsAuSe8_relaxed.cif,0.1435676,-0.7097345803186988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg2As6OsAuSe8_relaxed.cif,-0.18172504,Hg2As6OsAuSe8,2.8333333333333335,1.1666666666666665
CrystalFlow-gen,formula_Gd2Mg2(GaN)3_relaxed.cif,0.0006771125,-1.0719885714915511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2Mg2(GaN)3_relaxed.cif,-0.914703,Gd2Mg2(GaN)3,2.6,0.8
CrystalFlow-gen,formula_Fe5Ni3O9F_relaxed.cif,0.2623855,-2.9056365354080165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5Ni3O9F_relaxed.cif,-1.4645871,Fe5Ni3O9F,4.5,1.3017082793177757
CrystalFlow-gen,formula_In3Cu(AgSn)2_relaxed.cif,0.0004345961,-0.0761208241076781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3Cu(AgSn)2_relaxed.cif,-0.009390771,In3Cu(AgSn)2,4.0,2.23606797749979
CrystalFlow-gen,formula_Hf_relaxed.cif,-4.6171248e-05,-4.8840162240581416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf_relaxed.cif,-0.02553989,Hf,12.0,0.0
CrystalFlow-gen,formula_Fe2NiSeO2_relaxed.cif,-0.00044710562,-0.6200608961985501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2NiSeO2_relaxed.cif,-1.0414281,Fe2NiSeO2,3.6666666666666665,1.2472191289246473
CrystalFlow-gen,formula_Hf4TiCoSi3_relaxed.cif,-2.9362738e-05,-0.0293614413208258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4TiCoSi3_relaxed.cif,-0.71005166,Hf4TiCoSi3,4.777777777777778,2.249828525701843
CrystalFlow-gen,formula_Ga2Fe3Cu_relaxed.cif,-0.0007488057,-0.0230930505454025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2Fe3Cu_relaxed.cif,-0.11548196,Ga2Fe3Cu,9.666666666666666,0.4714045207910317
CrystalFlow-gen,formula_In7Co_relaxed.cif,-0.0006227344,-1.1231414150202603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In7Co_relaxed.cif,0.095817715,In7Co,5.25,2.1065374432940898
CrystalFlow-gen,formula_GePt5Se6_relaxed.cif,0.99992204,-0.1681905881350177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GePt5Se6_relaxed.cif,-0.62667465,GePt5Se6,4.0,1.1547005383792515
CrystalFlow-gen,formula_Fe5S7_relaxed.cif,0.00059914216,-0.0566607107666737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5S7_relaxed.cif,-0.6872791,Fe5S7,4.083333333333333,0.9537935951882998
CrystalFlow-gen,formula_EuDyCdHg_relaxed.cif,-0.00030683726,-6.446800566982309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuDyCdHg_relaxed.cif,-0.40802217,EuDyCdHg,8.0,0.0
CrystalFlow-gen,formula_Ga3H6O7_relaxed.cif,0.9998039,-3.663020557510638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga3H6O7_relaxed.cif,-1.746434,Ga3H6O7,1.8125,1.5090870584562046
CrystalFlow-gen,formula_Hf6Be13Pd_relaxed.cif,-0.001036156,-0.0384280362130995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf6Be13Pd_relaxed.cif,-0.27548584,Hf6Be13Pd,5.0,2.4698178070456938
CrystalFlow-gen,formula_HoTa(SbO3)2_relaxed.cif,1.0003524,-1.077217512229359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTa(SbO3)2_relaxed.cif,-2.6839476,HoTa(SbO3)2,2.4,1.2
CrystalFlow-gen,formula_GaSnSe5_relaxed.cif,0.99920607,-0.8586676078974363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaSnSe5_relaxed.cif,-0.4866804,GaSnSe5,2.7142857142857144,1.1605769149479943
CrystalFlow-gen,formula_GdTi2AgSO7_relaxed.cif,0.009518713,-3.8880607687154254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdTi2AgSO7_relaxed.cif,-2.6759605,GdTi2AgSO7,1.75,0.924211375534118
CrystalFlow-gen,formula_Eu5Pt9_relaxed.cif,-0.0028551966,-0.0129900406758774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Eu5Pt9_relaxed.cif,-0.91808355,Eu5Pt9,4.928571428571429,1.486332289048915
CrystalFlow-gen,formula_HfInTc2_relaxed.cif,-0.00051055476,-9.723139036176801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfInTc2_relaxed.cif,-0.14249453,HfInTc2,8.0,0.0
CrystalFlow-gen,formula_K2C5O12_relaxed.cif,0.99903274,-0.2255679379824504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2C5O12_relaxed.cif,-1.7725662,K2C5O12,1.631578947368421,0.9296590385608259
CrystalFlow-gen,formula_Gd2(BiPd)3_relaxed.cif,-0.00079250336,-0.0400153591228409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2(BiPd)3_relaxed.cif,-0.738796,Gd2(BiPd)3,6.125,2.4206145913796355
CrystalFlow-gen,formula_Gd2Lu(Al2Ni3)3_relaxed.cif,-0.00053189695,-0.038225941152114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2Lu(Al2Ni3)3_relaxed.cif,-0.5961394,Gd2Lu(Al2Ni3)3,6.111111111111111,1.3286956381223776
CrystalFlow-gen,formula_InAgTeSe_relaxed.cif,0.0015895814,-0.174218719305144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAgTeSe_relaxed.cif,-0.4126496,InAgTeSe,3.625,0.6959705453537527
CrystalFlow-gen,formula_Hf2SiNi2_relaxed.cif,-0.00022146851,-1.1695662087629877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2SiNi2_relaxed.cif,-0.71491456,Hf2SiNi2,4.6,2.3748684174075834
CrystalFlow-gen,formula_Gd2InHg_relaxed.cif,-0.0015344061,-7.80775007334492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2InHg_relaxed.cif,-0.574297,Gd2InHg,8.0,0.0
CrystalFlow-gen,formula_EuCoGe3_relaxed.cif,-9.168312e-05,-0.2812103748729139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuCoGe3_relaxed.cif,-0.44104192,EuCoGe3,5.2,1.6
CrystalFlow-gen,formula_EuAgSe_relaxed.cif,-0.0006666854,-0.1770389092012715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAgSe_relaxed.cif,-1.3051889,EuAgSe,5.0,1.0
CrystalFlow-gen,formula_GaIr3_relaxed.cif,-0.00083773583,-0.6697531932080479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaIr3_relaxed.cif,-0.21203546,GaIr3,12.0,0.0
CrystalFlow-gen,formula_EuScC2_relaxed.cif,0.00044198334,-0.0816171797606436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuScC2_relaxed.cif,-0.18046436,EuScC2,3.25,2.8613807855648994
CrystalFlow-gen,formula_Ga2CoGe4O12F_relaxed.cif,1.0013154,-0.2285434277169951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2CoGe4O12F_relaxed.cif,-2.0066311,Ga2CoGe4O12F,2.65,1.0136567466356645
CrystalFlow-gen,formula_Fe3Ni5_relaxed.cif,0.0011631213,-1.1446050659533597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe3Ni5_relaxed.cif,-0.0630076,Fe3Ni5,12.0,0.0
CrystalFlow-gen,formula_HfTlS2_relaxed.cif,7.4230134e-05,-0.1370822542107288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfTlS2_relaxed.cif,-1.5090317,HfTlS2,4.75,3.072051431861127
CrystalFlow-gen,formula_HfScNiRh_relaxed.cif,-0.00049138814,-9.086086176406797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfScNiRh_relaxed.cif,-0.71136034,HfScNiRh,8.0,0.0
CrystalFlow-gen,formula_GePd_relaxed.cif,0.0005660951,-0.4566609979583233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GePd_relaxed.cif,-0.38830954,GePd,5.5,2.345207879911715
CrystalFlow-gen,formula_GdMg2GaNi8_relaxed.cif,-0.0002676025,-0.9843737805225978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdMg2GaNi8_relaxed.cif,-0.31635386,GdMg2GaNi8,7.833333333333333,2.153807997220014
CrystalFlow-gen,formula_GaSnGe2Te4Se_relaxed.cif,1.0002289,-0.7949643749041084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaSnGe2Te4Se_relaxed.cif,-0.2195471,GaSnGe2Te4Se,3.6666666666666665,1.2472191289246473
CrystalFlow-gen,formula_Hf3Ta2(GePd)2_relaxed.cif,0.00065077096,-0.7642708024281214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Ta2(GePd)2_relaxed.cif,-0.6186676,Hf3Ta2(GePd)2,6.777777777777778,2.199887763691481
CrystalFlow-gen,formula_EuV2NiClO7_relaxed.cif,0.0030528344,-0.998779104677336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuV2NiClO7_relaxed.cif,-2.184068,EuV2NiClO7,2.0,1.1547005383792515
CrystalFlow-gen,formula_HfZrSi4W_relaxed.cif,0.0013209879,-0.5853150903401595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfZrSi4W_relaxed.cif,-0.5357971,HfZrSi4W,5.928571428571429,2.1535447759544764
CrystalFlow-gen,formula_Ga5(CoSe4)3_relaxed.cif,0.0004145652,-0.1047390561356338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga5(CoSe4)3_relaxed.cif,-0.6350993,Ga5(CoSe4)3,3.45,0.7399324293474372
CrystalFlow-gen,formula_Ho11Pd5_relaxed.cif,0.00033205748,-0.4551103403591208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho11Pd5_relaxed.cif,-0.5866919,Ho11Pd5,4.125,1.899835519196333
CrystalFlow-gen,formula_K(FeP)2_relaxed.cif,-0.00093618035,-2.931470661474378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K(FeP)2_relaxed.cif,-0.5279445,K(FeP)2,7.2,2.9933259094191533
CrystalFlow-gen,formula_In2Sn12IrRh5_relaxed.cif,0.0011667833,-0.0819794138097286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2Sn12IrRh5_relaxed.cif,-0.36956725,In2Sn12IrRh5,4.45,1.7741194999210173
CrystalFlow-gen,formula_Hf5Si5Rh2_relaxed.cif,-0.0001614131,-2.3390351934304032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Si5Rh2_relaxed.cif,-0.8404454,Hf5Si5Rh2,4.75,1.479019945774904
CrystalFlow-gen,formula_GdCN2_relaxed.cif,0.9999877,-0.6319514648663476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdCN2_relaxed.cif,-0.9877858,GdCN2,1.625,0.8569568250501305
CrystalFlow-gen,formula_Ga(AsBr5)2_relaxed.cif,0.9978765,-0.3175442668530419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga(AsBr5)2_relaxed.cif,-0.9689504,Ga(AsBr5)2,1.5384615384615385,1.0088366960464616
CrystalFlow-gen,formula_Hf4Al2Fe3Si3C2_relaxed.cif,0.00013421476,-2.305724273640305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4Al2Fe3Si3C2_relaxed.cif,-0.61105204,Hf4Al2Fe3Si3C2,2.5,2.0615528128088303
CrystalFlow-gen,formula_EuZn2Sb(IO)2_relaxed.cif,-0.00045403838,-2.5382876071767626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuZn2Sb(IO)2_relaxed.cif,-1.1704102,EuZn2Sb(IO)2,2.375,1.8666480653835098
CrystalFlow-gen,formula_Hf2N2O_relaxed.cif,0.999164,-0.6512766335538963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2N2O_relaxed.cif,-2.3270211,Hf2N2O,4.0,1.0954451150103321
CrystalFlow-gen,formula_EuNi6Ge_relaxed.cif,-0.0007728413,-0.0199411863558679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuNi6Ge_relaxed.cif,-0.2311148,EuNi6Ge,6.25,0.9682458365518543
CrystalFlow-gen,formula_HoScSi3_relaxed.cif,-0.00025508553,-9.235601001379529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoScSi3_relaxed.cif,-0.65273184,HoScSi3,6.2,1.16619037896906
CrystalFlow-gen,formula_HoNb5MoC7_relaxed.cif,0.0014432073,-0.0815060869037666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoNb5MoC7_relaxed.cif,-0.3385623,HoNb5MoC7,3.2857142857142856,1.4356965173029843
CrystalFlow-gen,formula_Ho2GaCo3_relaxed.cif,-0.001242429,-1.0052630890427583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2GaCo3_relaxed.cif,-0.34953552,Ho2GaCo3,3.8333333333333335,1.5723301886761005
CrystalFlow-gen,formula_Hf5AlB14_relaxed.cif,-0.00035373122,-2.180930622952925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5AlB14_relaxed.cif,-0.8225951,Hf5AlB14,4.55,2.9406631905065224
CrystalFlow-gen,formula_HoCo3Ru2_relaxed.cif,-0.0017104372,-0.0372042669881929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoCo3Ru2_relaxed.cif,-0.15334181,HoCo3Ru2,7.0,0.816496580927726
CrystalFlow-gen,formula_H7PtO5_relaxed.cif,0.9967989,-0.3744929655083787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H7PtO5_relaxed.cif,-1.2053063,H7PtO5,1.3846153846153846,0.8355984993230934
CrystalFlow-gen,formula_FeSi2S9_relaxed.cif,0.9999902,-0.0583471281038398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeSi2S9_relaxed.cif,-0.7972419,FeSi2S9,2.5,0.8660254037844386
CrystalFlow-gen,formula_EuCo2S7O6_relaxed.cif,0.0006329119,-1.0201741976907883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuCo2S7O6_relaxed.cif,-1.3528396,EuCo2S7O6,1.5,0.7071067811865476
CrystalFlow-gen,formula_Fe4CoSe5_relaxed.cif,-0.00042936578,-0.1039497665386919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe4CoSe5_relaxed.cif,-0.11898936,Fe4CoSe5,5.0,1.2649110640673518
CrystalFlow-gen,formula_Hf4ZrGa4Pd3_relaxed.cif,0.000161618,-1.1509972968974505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4ZrGa4Pd3_relaxed.cif,-0.6434906,Hf4ZrGa4Pd3,4.833333333333333,1.7716909687891083
CrystalFlow-gen,formula_Hf2CrNiSnP3_relaxed.cif,-0.00068095326,-6.069558820559859e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2CrNiSnP3_relaxed.cif,-0.7151352,Hf2CrNiSnP3,4.125,2.7128168017763383
CrystalFlow-gen,formula_In3Sb5Se12_relaxed.cif,0.996892,-0.5392064676928069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3Sb5Se12_relaxed.cif,-0.4897153,In3Sb5Se12,2.55,1.0712142642814275
CrystalFlow-gen,formula_EuGaCuGe2_relaxed.cif,0.00061040744,-0.0949212234665437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuGaCuGe2_relaxed.cif,-0.4201856,EuGaCuGe2,5.6,5.388877434122992
CrystalFlow-gen,formula_I3O2_relaxed.cif,1.0012904,-0.6951478424137184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_I3O2_relaxed.cif,-0.35973424,I3O2,1.3,0.6403124237432849
CrystalFlow-gen,formula_Ge3Mo_relaxed.cif,-0.00032852218,-0.6497245471683812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge3Mo_relaxed.cif,-0.065024234,Ge3Mo,5.125,0.9270248108869579
CrystalFlow-gen,formula_H2Xe_relaxed.cif,0.99695873,-0.4340934751693334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H2Xe_relaxed.cif,0.33362052,H2Xe,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_Hf7ZrCo_relaxed.cif,0.00013697147,-0.0191328446116135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf7ZrCo_relaxed.cif,-0.07491717,Hf7ZrCo,7.222222222222222,3.9938223901358727
CrystalFlow-gen,formula_Hg3(PO4)2_relaxed.cif,0.99933267,-0.8500342329489321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg3(PO4)2_relaxed.cif,-1.7090828,Hg3(PO4)2,1.8461538461538463,1.2307692307692306
CrystalFlow-gen,formula_EuPbS2_relaxed.cif,0.0022723153,-0.0268276626712957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuPbS2_relaxed.cif,-1.5613956,EuPbS2,6.0,0.0
CrystalFlow-gen,formula_HfIn2SnS6_relaxed.cif,1.0006307,-0.4320622422344446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfIn2SnS6_relaxed.cif,-1.1864743,HfIn2SnS6,4.5,1.284523257866513
CrystalFlow-gen,formula_HfP2_relaxed.cif,-0.0014942065,-0.0592802362311911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfP2_relaxed.cif,-0.6685246,HfP2,3.9166666666666665,3.121386800054674
CrystalFlow-gen,formula_Gd2Al3_relaxed.cif,0.0001880452,-1.300366030531167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2Al3_relaxed.cif,-0.42574182,Gd2Al3,6.0,2.6832815729997477
CrystalFlow-gen,formula_InBF6_relaxed.cif,1.0019265,-1.6163347642340775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InBF6_relaxed.cif,-3.0001087,InBF6,2.125,1.4523687548277813
CrystalFlow-gen,formula_Fe5CuO8_relaxed.cif,0.9996476,-0.4231049435333369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5CuO8_relaxed.cif,-1.559615,Fe5CuO8,3.2142857142857144,0.9394961741404219
CrystalFlow-gen,formula_In2Br5_relaxed.cif,0.99754024,-1.879922969044344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2Br5_relaxed.cif,-1.0533295,In2Br5,2.857142857142857,1.3552618543578767
CrystalFlow-gen,formula_InAu4_relaxed.cif,0.0006624609,-0.3737889285867445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAu4_relaxed.cif,-0.07458137,InAu4,10.6,0.9165151389911681
CrystalFlow-gen,formula_Hf6TiNi5Sb6_relaxed.cif,-0.0005784556,-0.0175150723622323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf6TiNi5Sb6_relaxed.cif,-0.6575191,Hf6TiNi5Sb6,4.444444444444445,2.1914536581462243
CrystalFlow-gen,formula_HfAu_relaxed.cif,-3.6280602e-05,-4.7540871989171545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfAu_relaxed.cif,-0.47255853,HfAu,12.0,0.0
CrystalFlow-gen,formula_GeRhC_relaxed.cif,0.00018241256,-0.9321579450693228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeRhC_relaxed.cif,0.17847249,GeRhC,3.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_EuMg2_relaxed.cif,0.0006560683,-1.3613878003964262e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuMg2_relaxed.cif,0.003958583,EuMg2,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_HoSi3Ir_relaxed.cif,0.00024606287,-9.37893635228194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoSi3Ir_relaxed.cif,-0.76577806,HoSi3Ir,5.2,0.7483314773547882
CrystalFlow-gen,formula_HfTa2W_relaxed.cif,0.00069890544,-4.937698065142805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfTa2W_relaxed.cif,-0.028620884,HfTa2W,8.0,0.0
CrystalFlow-gen,formula_Fe3SiNi7B3_relaxed.cif,-0.0006748922,-2.2189956752942783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe3SiNi7B3_relaxed.cif,-0.24711578,Fe3SiNi7B3,2.7142857142857144,2.084931359903775
CrystalFlow-gen,formula_HfSi2Rh3_relaxed.cif,0.00030733645,-0.0516986971608175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfSi2Rh3_relaxed.cif,-0.9440086,HfSi2Rh3,4.25,2.203217344400381
CrystalFlow-gen,formula_HoGa3O2_relaxed.cif,-0.0005439818,-1.4051717152903942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoGa3O2_relaxed.cif,-1.5807507,HoGa3O2,2.0,1.0
CrystalFlow-gen,formula_Ga5Ge3Ir10_relaxed.cif,-8.635968e-05,-0.0435100974377711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga5Ge3Ir10_relaxed.cif,-0.28270826,Ga5Ge3Ir10,5.166666666666667,1.4624940645653537
CrystalFlow-gen,formula_GdNi7_relaxed.cif,-0.00037948787,-0.0138418564192579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdNi7_relaxed.cif,-0.1480555,GdNi7,7.875,2.9764702249476644
CrystalFlow-gen,formula_Ho2Mn4As5_relaxed.cif,-0.0022640899,-0.0210029448873279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Mn4As5_relaxed.cif,-0.6270875,Ho2Mn4As5,4.363636363636363,1.9198829165402616
CrystalFlow-gen,formula_EuH6BrN2Cl_relaxed.cif,0.9994924,-0.1311029776259765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuH6BrN2Cl_relaxed.cif,-1.0560533,EuH6BrN2Cl,1.5454545454545454,0.7820295697311479
CrystalFlow-gen,formula_InPd(IBr)3_relaxed.cif,0.99970996,-0.071516494610105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InPd(IBr)3_relaxed.cif,-0.91083455,InPd(IBr)3,2.0,1.224744871391589
CrystalFlow-gen,formula_Hf4SnO8_relaxed.cif,0.99826574,-0.1007329039707842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4SnO8_relaxed.cif,-3.585085,Hf4SnO8,4.0,1.6172150801252798
CrystalFlow-gen,formula_Hf7(CrAs2)3_relaxed.cif,-0.00024826452,-0.0851891145836333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf7(CrAs2)3_relaxed.cif,-0.72606504,Hf7(CrAs2)3,5.0625,2.014595182660775
CrystalFlow-gen,formula_HoLuTlHg_relaxed.cif,-0.000774879,-3.7895236322995625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoLuTlHg_relaxed.cif,-0.355485,HoLuTlHg,12.0,0.0
CrystalFlow-gen,formula_Gd5(PdS4)3_relaxed.cif,0.998732,-0.0273060965960709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd5(PdS4)3_relaxed.cif,-1.6923579,Gd5(PdS4)3,3.15,1.9045996954740911
CrystalFlow-gen,formula_GdV4(Co3Mo)2_relaxed.cif,-0.0018678382,-0.0472642166735135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdV4(Co3Mo)2_relaxed.cif,-0.10052556,GdV4(Co3Mo)2,4.923076923076923,1.2686478848054341
CrystalFlow-gen,formula_Ho2MgCd_relaxed.cif,-0.0016692318,-0.0015807232283424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2MgCd_relaxed.cif,-0.14862472,Ho2MgCd,12.0,0.0
CrystalFlow-gen,formula_GdHo6Zn2Os3_relaxed.cif,-0.00047884881,-1.3048758149898705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdHo6Zn2Os3_relaxed.cif,-0.2846995,GdHo6Zn2Os3,4.75,1.5877132402714709
CrystalFlow-gen,formula_Fe5Te2O11_relaxed.cif,0.99810576,-0.8130343182920287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5Te2O11_relaxed.cif,-1.5707021,Fe5Te2O11,3.2222222222222223,0.9162456945817024
CrystalFlow-gen,formula_In(CoN)2_relaxed.cif,-0.00016106293,-0.5615258830576622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In(CoN)2_relaxed.cif,0.16974634,In(CoN)2,4.0,2.0
CrystalFlow-gen,formula_Ga2AgBiSe4_relaxed.cif,0.9996741,-0.5100981274952029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2AgBiSe4_relaxed.cif,-0.5373647,Ga2AgBiSe4,2.75,1.1989578808281798
CrystalFlow-gen,formula_Ho2AgGe3_relaxed.cif,8.624792e-05,-0.0991502978463804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2AgGe3_relaxed.cif,-0.6136323,Ho2AgGe3,4.833333333333333,2.6718699236468995
CrystalFlow-gen,formula_HoFe2_relaxed.cif,-0.00081371143,-0.0277054971553488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoFe2_relaxed.cif,0.012144551,HoFe2,4.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_InBi2SbTe3_relaxed.cif,0.34995735,-0.0307440981798819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InBi2SbTe3_relaxed.cif,-0.58278066,InBi2SbTe3,4.285714285714286,1.1605769149479943
CrystalFlow-gen,formula_EuY2SCl_relaxed.cif,-0.00064422935,-0.0714141628389816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuY2SCl_relaxed.cif,-1.8105881,EuY2SCl,5.2,1.469693845669907
CrystalFlow-gen,formula_InBi4S4I9_relaxed.cif,0.99876547,-2.2781385929995577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InBi4S4I9_relaxed.cif,-0.64934003,InBi4S4I9,1.8333333333333333,1.0137937550497031
CrystalFlow-gen,formula_Gd2F7_relaxed.cif,1.0011579,-0.7105286146315267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2F7_relaxed.cif,-4.0975103,Gd2F7,3.888888888888889,2.3306863292670035
CrystalFlow-gen,formula_GdCu2Sb_relaxed.cif,-0.0008371547,-8.227146052094102e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdCu2Sb_relaxed.cif,-0.3864901,GdCu2Sb,8.0,0.0
CrystalFlow-gen,formula_EuMnCu4O9_relaxed.cif,-0.0029965416,-0.4485041841719989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuMnCu4O9_relaxed.cif,-1.5037569,EuMnCu4O9,3.2,1.1075498483890767
CrystalFlow-gen,formula_K2AgBiF6_relaxed.cif,1.0009441,-0.2448992389392087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2AgBiF6_relaxed.cif,-2.5822098,K2AgBiF6,3.4,2.1540659228538015
CrystalFlow-gen,formula_Ho3Ga2_relaxed.cif,-0.001372058,-0.0973983571486271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Ga2_relaxed.cif,-0.52611136,Ho3Ga2,3.8666666666666667,1.9955506062794353
CrystalFlow-gen,formula_HoB13_relaxed.cif,-0.0014631003,-0.1002450696165681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoB13_relaxed.cif,-0.28291875,HoB13,5.214285714285714,1.0126747770541304
CrystalFlow-gen,formula_K2BiO2_relaxed.cif,-0.00010737777,-1.1179040463087466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2BiO2_relaxed.cif,-1.4540317,K2BiO2,3.2,0.9797958971132712
CrystalFlow-gen,formula_H3C2O3_relaxed.cif,0.9982883,-2.291543108565262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H3C2O3_relaxed.cif,-1.0437828,H3C2O3,1.125,0.33071891388307384
CrystalFlow-gen,formula_Hg5(PS4)3_relaxed.cif,0.9992788,-0.1765164722321734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg5(PS4)3_relaxed.cif,-0.465645,Hg5(PS4)3,1.95,0.9733961166965892
CrystalFlow-gen,formula_InCo3(PS3)3_relaxed.cif,-0.00017724559,-0.0875428223292505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InCo3(PS3)3_relaxed.cif,-0.6890787,InCo3(PS3)3,2.9375,0.9662265521087692
CrystalFlow-gen,formula_Gd2AgRh_relaxed.cif,-0.0004986599,-3.26761793097689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2AgRh_relaxed.cif,-0.5952475,Gd2AgRh,8.0,0.0
CrystalFlow-gen,formula_HfOsPt_relaxed.cif,-0.0009893887,-1.16250823444871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfOsPt_relaxed.cif,-0.7132983,HfOsPt,12.0,0.0
CrystalFlow-gen,formula_In3SnGe7Pd9_relaxed.cif,-0.00037145987,-0.1150197161762654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3SnGe7Pd9_relaxed.cif,-0.42779255,In3SnGe7Pd9,5.3,1.1874342087037917
CrystalFlow-gen,formula_Ga2Hg2SeS3_relaxed.cif,0.9992665,-0.1261101456487016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2Hg2SeS3_relaxed.cif,-0.7314621,Ga2Hg2SeS3,2.625,0.6959705453537527
CrystalFlow-gen,formula_In2Te2Pd3O11_relaxed.cif,1.0006828,-0.063924725604939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2Te2Pd3O11_relaxed.cif,-1.3429469,In2Te2Pd3O11,2.7777777777777777,1.3562839573037448
CrystalFlow-gen,formula_GdGe3_relaxed.cif,-0.0012004375,-2.2440281824873787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdGe3_relaxed.cif,-0.49401242,GdGe3,12.0,0.0
CrystalFlow-gen,formula_Ir2O3F_relaxed.cif,-0.0024201795,-0.0485361887417528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ir2O3F_relaxed.cif,-1.1703473,Ir2O3F,3.6666666666666665,1.4337208778404378
CrystalFlow-gen,formula_GdTiO3_relaxed.cif,1.0020324,-0.0793810522594815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdTiO3_relaxed.cif,-3.5527925,GdTiO3,2.55,1.6575584454250778
CrystalFlow-gen,formula_EuSiHg_relaxed.cif,-0.0003298223,-5.003267537252493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuSiHg_relaxed.cif,-0.44974878,EuSiHg,6.0,4.242640687119285
CrystalFlow-gen,formula_H7Br3(NCl)2_relaxed.cif,0.99914706,-0.7276235548969494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H7Br3(NCl)2_relaxed.cif,-0.51191115,H7Br3(NCl)2,1.5714285714285714,0.9793792286287206
CrystalFlow-gen,formula_EuGePd_relaxed.cif,0.00027105585,-1.0737971065845569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuGePd_relaxed.cif,-0.8504846,EuGePd,6.0,4.242640687119285
CrystalFlow-gen,formula_Ho3Si5Ni2_relaxed.cif,-0.00033494085,-0.1315862399428091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Si5Ni2_relaxed.cif,-0.7991948,Ho3Si5Ni2,6.0,4.381780460041329
CrystalFlow-gen,formula_Gd2ScZn_relaxed.cif,-0.0022131428,-0.0366888556622309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2ScZn_relaxed.cif,-0.1422225,Gd2ScZn,4.0,1.4142135623730951
CrystalFlow-gen,formula_Fe2(CO2)3_relaxed.cif,0.9980078,-1.2057575123819413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2(CO2)3_relaxed.cif,-1.3025888,Fe2(CO2)3,1.8181818181818181,1.1134044285378082
CrystalFlow-gen,formula_HoIn5Ni7_relaxed.cif,-6.748736e-05,-0.0069885893238651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoIn5Ni7_relaxed.cif,-0.24817124,HoIn5Ni7,6.538461538461538,1.5499570522776833
CrystalFlow-gen,formula_HoTc_relaxed.cif,-0.0005722232,-2.32820184523647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTc_relaxed.cif,0.1306602,HoTc,8.0,0.0
CrystalFlow-gen,formula_Ga4Hg(TeSe2)2_relaxed.cif,-0.0256695,-0.3182933969272669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga4Hg(TeSe2)2_relaxed.cif,-0.54352325,Ga4Hg(TeSe2)2,3.0,0.8528028654224418
CrystalFlow-gen,formula_HfCu2Pd_relaxed.cif,-0.00026161224,-1.4497287486105674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCu2Pd_relaxed.cif,-0.34530938,HfCu2Pd,9.0,0.7071067811865476
CrystalFlow-gen,formula_Ge2SbTe5_relaxed.cif,0.9997139,-1.001654587711614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2SbTe5_relaxed.cif,-0.23709807,Ge2SbTe5,4.125,1.4523687548277813
CrystalFlow-gen,formula_GaHgP2Se_relaxed.cif,1.0002455,-0.4091170895706251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaHgP2Se_relaxed.cif,-0.15911348,GaHgP2Se,3.2,0.9797958971132712
CrystalFlow-gen,formula_HoAl3Co_relaxed.cif,-0.00025242567,-0.0215660370660787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoAl3Co_relaxed.cif,-0.5285329,HoAl3Co,3.45,2.2688102609076854
CrystalFlow-gen,formula_Ga3(NiMo)2_relaxed.cif,-0.00015025958,-1.881267575380071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga3(NiMo)2_relaxed.cif,-0.22721088,Ga3(NiMo)2,5.857142857142857,3.0904725218262765
CrystalFlow-gen,formula_Gd2MgIn_relaxed.cif,-0.00063681975,-5.016163320026511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2MgIn_relaxed.cif,-0.39088064,Gd2MgIn,8.0,0.0
CrystalFlow-gen,formula_GdHo_relaxed.cif,-0.00072998554,-5.911432135358223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdHo_relaxed.cif,0.09679437,GdHo,12.0,0.0
CrystalFlow-gen,formula_EuLuGe4_relaxed.cif,-0.00036378577,-0.0691529950193537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuLuGe4_relaxed.cif,-0.5556804,EuLuGe4,5.166666666666667,2.823512391016236
CrystalFlow-gen,formula_EuZnIn2_relaxed.cif,-0.00059279427,-0.9553178926431652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuZnIn2_relaxed.cif,-0.35640225,EuZnIn2,3.25,1.299038105676658
CrystalFlow-gen,formula_HfCo_relaxed.cif,-0.0016047023,-0.0565807082169873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCo_relaxed.cif,-0.35915583,HfCo,4.416666666666667,1.846543317180028
CrystalFlow-gen,formula_Hf2PdRh2_relaxed.cif,-0.00097382814,-0.0348736928948186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2PdRh2_relaxed.cif,-0.8873857,Hf2PdRh2,8.6,3.0724582991474434
CrystalFlow-gen,formula_EuAgHgRh_relaxed.cif,-0.0013496578,-0.018913208881576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAgHgRh_relaxed.cif,-0.2325426,EuAgHgRh,6.0,1.4142135623730951
CrystalFlow-gen,formula_Ho2NpAl5_relaxed.cif,0.00053403527,-1.17249581094374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2NpAl5_relaxed.cif,-0.35222882,Ho2NpAl5,6.875,1.6153559979150107
CrystalFlow-gen,formula_HfCoTeCl_relaxed.cif,0.99666905,-0.1051220917820881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCoTeCl_relaxed.cif,-1.3427014,HfCoTeCl,2.75,2.0463381929681126
CrystalFlow-gen,formula_H6Pb3BrO4_relaxed.cif,0.9984726,-0.4169982868469837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H6Pb3BrO4_relaxed.cif,-1.0823368,H6Pb3BrO4,1.2857142857142858,0.5890150893739515
CrystalFlow-gen,formula_Ga3Pb_relaxed.cif,-0.0009869598,-0.591020220142116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga3Pb_relaxed.cif,0.102369666,Ga3Pb,12.0,0.0
CrystalFlow-gen,formula_Hf4Ni2As3_relaxed.cif,0.0002986081,-8.9118325448651e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4Ni2As3_relaxed.cif,-0.8198389,Hf4Ni2As3,3.9444444444444446,1.8096108305447034
CrystalFlow-gen,formula_HfF3_relaxed.cif,1.0007594,-0.1252606950036494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfF3_relaxed.cif,-3.6651132,HfF3,2.6666666666666665,1.4907119849998598
CrystalFlow-gen,formula_K2Ag5F13_relaxed.cif,0.10942447,-0.730563191355694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2Ag5F13_relaxed.cif,-1.7783192,K2Ag5F13,2.45,1.3219304066402287
CrystalFlow-gen,formula_GdLuIn2_relaxed.cif,-0.00020712242,-7.33201923030899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdLuIn2_relaxed.cif,-0.4656645,GdLuIn2,8.0,0.0
CrystalFlow-gen,formula_FeNiSn3_relaxed.cif,0.0006372556,-0.1477272594118787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeNiSn3_relaxed.cif,-0.027389035,FeNiSn3,5.4,1.3564659966250536
CrystalFlow-gen,formula_FePb3O4_relaxed.cif,0.9986155,-1.382624945576287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FePb3O4_relaxed.cif,-1.2095338,FePb3O4,3.25,0.4330127018922193
CrystalFlow-gen,formula_Fe2Cu2TeSe3_relaxed.cif,0.00047854334,-0.0490346924770257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2Cu2TeSe3_relaxed.cif,-0.3847164,Fe2Cu2TeSe3,4.0,0.0
CrystalFlow-gen,formula_Gd(SiPd)2_relaxed.cif,0.0012013018,-0.2323295670589303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd(SiPd)2_relaxed.cif,-0.8707503,Gd(SiPd)2,5.4,2.4979991993593593
CrystalFlow-gen,formula_Ho2ZnAg_relaxed.cif,0.00021050125,-5.274697252359479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2ZnAg_relaxed.cif,-0.32451344,Ho2ZnAg,8.0,0.0
CrystalFlow-gen,formula_Ge5Pd6_relaxed.cif,0.00059301406,-0.8891914523302252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge5Pd6_relaxed.cif,-0.4378113,Ge5Pd6,5.2727272727272725,0.9620913858416693
CrystalFlow-gen,formula_EuVIn3O8_relaxed.cif,0.0046299733,-0.6613819943111972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuVIn3O8_relaxed.cif,-2.3232942,EuVIn3O8,2.6153846153846154,1.3323467750529825
CrystalFlow-gen,formula_GeRh2F5_relaxed.cif,1.0013505,-0.2329580694072445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeRh2F5_relaxed.cif,-1.8635792,GeRh2F5,2.0,1.0
CrystalFlow-gen,formula_Ga2ClO2_relaxed.cif,0.99935174,-2.458941148662506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2ClO2_relaxed.cif,-2.0616112,Ga2ClO2,2.6,0.8
CrystalFlow-gen,formula_Hf2OsRu_relaxed.cif,8.0455095e-05,-6.537777496340044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2OsRu_relaxed.cif,-0.7554563,Hf2OsRu,8.0,0.0
CrystalFlow-gen,formula_Fe2Co2As2S_relaxed.cif,-0.0009806305,-0.2514369359337532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2Co2As2S_relaxed.cif,-0.3352087,Fe2Co2As2S,4.285714285714286,1.0301575072754257
CrystalFlow-gen,formula_Gd3(ErS3)4_relaxed.cif,1.0002741,-0.3514151881994309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3(ErS3)4_relaxed.cif,-2.273098,Gd3(ErS3)4,4.2631578947368425,1.5163010832513613
CrystalFlow-gen,formula_HoGe_relaxed.cif,-0.00044117123,-1.9123084314882275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoGe_relaxed.cif,-0.6944525,HoGe,9.0,1.0
CrystalFlow-gen,formula_In3GeP2_relaxed.cif,0.00029104203,-0.9803588051780744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3GeP2_relaxed.cif,-0.05743687,In3GeP2,3.5,1.5
CrystalFlow-gen,formula_GaNi5_relaxed.cif,-0.00032352656,-5.1391825569490375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaNi5_relaxed.cif,-0.14426637,GaNi5,12.0,0.0
CrystalFlow-gen,formula_EuIn5Ni4_relaxed.cif,-0.0010907203,-0.9877825427703596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuIn5Ni4_relaxed.cif,-0.24900001,EuIn5Ni4,5.6,3.2
CrystalFlow-gen,formula_HfThRh2_relaxed.cif,-0.0010013431,-5.1195799107053393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfThRh2_relaxed.cif,-0.88504326,HfThRh2,4.5,1.5
CrystalFlow-gen,formula_Hf4Al2(NiGe)3_relaxed.cif,-0.00019901991,-0.0037647994355486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4Al2(NiGe)3_relaxed.cif,-0.67269397,Hf4Al2(NiGe)3,4.833333333333333,1.818118685772619
CrystalFlow-gen,formula_HfMnFePt_relaxed.cif,-0.0012683608,-6.0029054330407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfMnFePt_relaxed.cif,-0.44313756,HfMnFePt,8.0,0.0
CrystalFlow-gen,formula_HfCrB7Os11_relaxed.cif,-0.001569353,-0.0395472377026004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCrB7Os11_relaxed.cif,-0.20641607,HfCrB7Os11,5.3,2.794637722496424
CrystalFlow-gen,formula_HoCd2In_relaxed.cif,-0.0012659244,-3.1429923932919894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoCd2In_relaxed.cif,-0.34288967,HoCd2In,12.0,0.0
CrystalFlow-gen,formula_Fe5(O2F3)3_relaxed.cif,1.0006813,-0.0707322810956668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5(O2F3)3_relaxed.cif,-1.8685577,Fe5(O2F3)3,2.35,1.1521718621802912
CrystalFlow-gen,formula_HoMg_relaxed.cif,-0.00026507676,-0.345739326008119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoMg_relaxed.cif,-0.05000688,HoMg,8.0,0.0
CrystalFlow-gen,formula_Fe2NiGe_relaxed.cif,-0.0011485144,-1.3051618437841216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2NiGe_relaxed.cif,-0.1354112,Fe2NiGe,12.0,0.0
CrystalFlow-gen,formula_Ho2U2Fe2C5_relaxed.cif,-0.00015875697,-0.1818882431116587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2U2Fe2C5_relaxed.cif,-0.26754242,Ho2U2Fe2C5,2.909090909090909,1.6211413181933645
CrystalFlow-gen,formula_HfSiRu_relaxed.cif,-0.00028047338,-1.2530415652231384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfSiRu_relaxed.cif,-0.82316875,HfSiRu,5.083333333333333,2.5317429218272185
CrystalFlow-gen,formula_HfV2ClO7F_relaxed.cif,0.9985697,-3.101064312931206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfV2ClO7F_relaxed.cif,-2.4071984,HfV2ClO7F,2.0,1.6832508230603465
CrystalFlow-gen,formula_Ho8Co3Ge7_relaxed.cif,-0.00037946552,-0.013683524104538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho8Co3Ge7_relaxed.cif,-0.7397412,Ho8Co3Ge7,3.6666666666666665,1.5634719199411433
CrystalFlow-gen,formula_H9Ru_relaxed.cif,0.9964566,-0.4905546032221241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H9Ru_relaxed.cif,-0.1715362,H9Ru,1.4,1.2
CrystalFlow-gen,formula_HoErZn2_relaxed.cif,-0.001357466,-7.284897366659525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoErZn2_relaxed.cif,-0.337967,HoErZn2,8.0,0.0
CrystalFlow-gen,formula_Hf2Bi3NO2_relaxed.cif,-0.0010524765,-1.0903546843812846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2Bi3NO2_relaxed.cif,-1.4891449,Hf2Bi3NO2,2.5,1.7320508075688772
CrystalFlow-gen,formula_Ho7Ge2_relaxed.cif,-0.0003709346,-0.0510036409233578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho7Ge2_relaxed.cif,-0.45048326,Ho7Ge2,4.333333333333333,2.1081851067789197
CrystalFlow-gen,formula_Hf5GeN4_relaxed.cif,0.0010288022,-3.2701065755748218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5GeN4_relaxed.cif,-1.6240305,Hf5GeN4,3.8,1.1661903789690602
CrystalFlow-gen,formula_HgAs2O7_relaxed.cif,0.997188,-0.3348389587403094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HgAs2O7_relaxed.cif,-1.1905171,HgAs2O7,1.9,1.2206555615733703
CrystalFlow-gen,formula_Ga4Fe5B3Rh5F3_relaxed.cif,0.00032056868,-0.0603605951228355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga4Fe5B3Rh5F3_relaxed.cif,-0.7836441,Ga4Fe5B3Rh5F3,3.3,2.0273134932713295
CrystalFlow-gen,formula_He_relaxed.cif,1.0021327,-2.906497640482956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_He_relaxed.cif,-0.0038544834,He,8.0,0.0
CrystalFlow-gen,formula_Ga2As3(SeN2)5_relaxed.cif,1.0009052,-0.7462059245997679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2As3(SeN2)5_relaxed.cif,0.5953988,Ga2As3(SeN2)5,1.95,0.804673846971554
CrystalFlow-gen,formula_GaCoAs_relaxed.cif,-0.0008228719,-1.2230692857391092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCoAs_relaxed.cif,-0.2925314,GaCoAs,6.0,1.632993161855452
CrystalFlow-gen,formula_H3CCl_relaxed.cif,0.99671876,-0.1403486801430303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H3CCl_relaxed.cif,-0.5320273,H3CCl,1.3,0.45825756949558394
CrystalFlow-gen,formula_GeTe5_relaxed.cif,1.0008631,-0.7548996244928187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeTe5_relaxed.cif,-0.24794659,GeTe5,2.1666666666666665,0.6871842709362768
CrystalFlow-gen,formula_Ho11Sb2Pt5_relaxed.cif,-0.00024325028,-5.6926158146420266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho11Sb2Pt5_relaxed.cif,-1.0208517,Ho11Sb2Pt5,4.611111111111111,2.288592213782887
CrystalFlow-gen,formula_InGaRh2_relaxed.cif,-0.0007465482,-8.623416341540425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InGaRh2_relaxed.cif,-0.53111905,InGaRh2,8.0,0.0
CrystalFlow-gen,formula_Hf3V6C7_relaxed.cif,-0.0014913678,-0.17739275336363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3V6C7_relaxed.cif,-0.56947833,Hf3V6C7,4.0,1.695582495781317
CrystalFlow-gen,formula_HoRh_relaxed.cif,-0.0009439476,-6.353800221564096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoRh_relaxed.cif,-0.91885376,HoRh,8.0,0.0
CrystalFlow-gen,formula_FeB3Ir4Pt_relaxed.cif,-0.00064070895,-0.1246686221235384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeB3Ir4Pt_relaxed.cif,-0.21266848,FeB3Ir4Pt,4.055555555555555,1.5801625170364324
CrystalFlow-gen,formula_GdFe3Co11Si5_relaxed.cif,-6.933138e-05,-0.4409654860329332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdFe3Co11Si5_relaxed.cif,-0.35371983,GdFe3Co11Si5,6.4,1.772004514666935
CrystalFlow-gen,formula_K2CaMgAs2_relaxed.cif,0.9987041,-0.3565222250319748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2CaMgAs2_relaxed.cif,-0.7396821,K2CaMgAs2,4.5,1.6072751268321592
CrystalFlow-gen,formula_K(HO)2_relaxed.cif,0.9999372,-1.2161530227769473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K(HO)2_relaxed.cif,-1.4535302,K(HO)2,2.5,2.7658633371878665
CrystalFlow-gen,formula_Fe5O7_relaxed.cif,0.9986447,-0.8689493557467332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5O7_relaxed.cif,-1.498733,Fe5O7,3.6666666666666665,1.4337208778404378
CrystalFlow-gen,formula_EuAl2SiMo_relaxed.cif,0.0017509386,-1.8535843803813985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAl2SiMo_relaxed.cif,-0.39926594,EuAl2SiMo,4.6,3.5552777669262356
CrystalFlow-gen,formula_HoCu5_relaxed.cif,0.00047837198,-1.3423999153355424e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoCu5_relaxed.cif,-0.18282646,HoCu5,7.0,1.0
CrystalFlow-gen,formula_Ho2Ge5_relaxed.cif,-0.00091794506,-0.1844320312153688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Ge5_relaxed.cif,-0.5409093,Ho2Ge5,4.857142857142857,2.531435020952764
CrystalFlow-gen,formula_GeI2_relaxed.cif,1.0010108,-0.7402828494908181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeI2_relaxed.cif,-0.2591011,GeI2,2.0,1.4142135623730951
CrystalFlow-gen,formula_Hf2Co2Se5_relaxed.cif,7.7061355e-05,-0.1740997587378141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2Co2Se5_relaxed.cif,-1.1688982,Hf2Co2Se5,4.444444444444445,1.8324913891634047
CrystalFlow-gen,formula_Hf5Si7Ir6_relaxed.cif,0.000650689,-8.052372826441255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Si7Ir6_relaxed.cif,-0.94244874,Hf5Si7Ir6,4.555555555555555,1.2120791238484128
CrystalFlow-gen,formula_Ho2ReO6_relaxed.cif,0.9974003,-0.4567163896135014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2ReO6_relaxed.cif,-3.1458807,Ho2ReO6,2.3333333333333335,1.8257418583505538
CrystalFlow-gen,formula_HoSnRu2_relaxed.cif,-0.00024174526,-1.013597361216086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoSnRu2_relaxed.cif,-0.3918028,HoSnRu2,8.0,0.0
CrystalFlow-gen,formula_HoLuRu2_relaxed.cif,-0.001061026,-7.620255754347331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoLuRu2_relaxed.cif,-0.41300803,HoLuRu2,8.0,0.0
CrystalFlow-gen,formula_Hg2WCl7_relaxed.cif,1.0006003,-0.0555909722594852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg2WCl7_relaxed.cif,-1.177746,Hg2WCl7,2.5,3.0740852297878796
CrystalFlow-gen,formula_In2Ni_relaxed.cif,-0.00034386665,-1.3760531074177402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2Ni_relaxed.cif,-0.0032530576,In2Ni,6.0,1.4142135623730951
CrystalFlow-gen,formula_Ho2Mo(AuS2)3_relaxed.cif,1.0009118,-0.1271538492647997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Mo(AuS2)3_relaxed.cif,-1.2593876,Ho2Mo(AuS2)3,2.3333333333333335,1.3123346456686351
CrystalFlow-gen,formula_GdCuC2_relaxed.cif,-0.00035077706,-1.97189351989112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdCuC2_relaxed.cif,-0.18281078,GdCuC2,2.0,1.224744871391589
CrystalFlow-gen,formula_InNiAsSe_relaxed.cif,1.0003395,-0.2329602461015792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InNiAsSe_relaxed.cif,-0.37673026,InNiAsSe,2.25,0.82915619758885
CrystalFlow-gen,formula_Fe2CO5_relaxed.cif,0.9986944,-1.3443284455100657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2CO5_relaxed.cif,-1.6011492,Fe2CO5,2.0625,0.9662265521087692
CrystalFlow-gen,formula_Hf11Al5Si2_relaxed.cif,-0.00019056723,-0.0096442416426837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf11Al5Si2_relaxed.cif,-0.45386508,Hf11Al5Si2,4.833333333333333,2.266911751455907
CrystalFlow-gen,formula_Ho2CdAg2Br_relaxed.cif,-0.0011154339,-0.2874849419480475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2CdAg2Br_relaxed.cif,-0.7180443,Ho2CdAg2Br,4.5,2.0615528128088303
CrystalFlow-gen,formula_Hf5UTa4(B4C)2_relaxed.cif,-0.00015817583,-1.3872295049397096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5UTa4(B4C)2_relaxed.cif,-0.73415184,Hf5UTa4(B4C)2,3.25,1.699264546796643
CrystalFlow-gen,formula_Hf4MnS7_relaxed.cif,0.0005015135,-0.2618431720318035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4MnS7_relaxed.cif,-1.8106337,Hf4MnS7,5.333333333333333,1.3123346456686351
CrystalFlow-gen,formula_H11BrN4_relaxed.cif,0.9989847,-0.6510337355532986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H11BrN4_relaxed.cif,-0.36366183,H11BrN4,1.5,1.0606601717798212
CrystalFlow-gen,formula_In2Ag4S_relaxed.cif,0.0038417615,-0.8376366698881543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2Ag4S_relaxed.cif,-0.20143849,In2Ag4S,4.142857142857143,2.2314999074019015
CrystalFlow-gen,formula_HoErSnHg_relaxed.cif,-0.0005400367,-4.33574102204778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoErSnHg_relaxed.cif,-0.61495316,HoErSnHg,8.0,0.0
CrystalFlow-gen,formula_H9N2O4F_relaxed.cif,0.9980836,-0.7268848185070936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H9N2O4F_relaxed.cif,-1.0460403,H9N2O4F,1.1875,0.3903123748998999
CrystalFlow-gen,formula_GdMgHg2_relaxed.cif,-0.0011501089,2.9997143612979145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdMgHg2_relaxed.cif,-0.4511255,GdMgHg2,8.0,0.0
CrystalFlow-gen,formula_HfCr_relaxed.cif,-0.002107948,-0.147875734926887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCr_relaxed.cif,0.070955455,HfCr,4.0,3.366501646120693
CrystalFlow-gen,formula_InTe_relaxed.cif,-0.0012561306,-4.5743344804769886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InTe_relaxed.cif,-0.3167385,InTe,6.0,0.0
CrystalFlow-gen,formula_Fe11Mo2C_relaxed.cif,-0.00036212057,-0.0197074605389344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe11Mo2C_relaxed.cif,0.0301473,Fe11Mo2C,4.785714285714286,3.363216390569587
CrystalFlow-gen,formula_Ho3InN_relaxed.cif,-0.0011098348,-1.362959555491626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3InN_relaxed.cif,-1.0562022,Ho3InN,4.8,3.919183588453085
CrystalFlow-gen,formula_GaCu2_relaxed.cif,-0.00014191121,-1.2364963452505166e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCu2_relaxed.cif,-0.057326764,GaCu2,12.0,0.0
CrystalFlow-gen,formula_IrPbO2_relaxed.cif,-0.0009514466,-0.0442044213651219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_IrPbO2_relaxed.cif,-0.7715694,IrPbO2,2.0,0.8660254037844386
CrystalFlow-gen,formula_Fe3Si_relaxed.cif,-0.0005433634,-9.749232728924749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe3Si_relaxed.cif,-0.25704265,Fe3Si,8.0,0.0
CrystalFlow-gen,formula_EuCdAs_relaxed.cif,-0.0015887767,-6.917469963825142e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuCdAs_relaxed.cif,-0.7717658,EuCdAs,4.0,1.4142135623730951
CrystalFlow-gen,formula_Fe7Co_relaxed.cif,-0.0015132092,-5.177149351647756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe7Co_relaxed.cif,-0.023753807,Fe7Co,8.0,0.0
CrystalFlow-gen,formula_HoV2In_relaxed.cif,-0.0012350902,-2.1214322443530818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoV2In_relaxed.cif,0.38254663,HoV2In,12.0,0.0
CrystalFlow-gen,formula_HoTl_relaxed.cif,-0.0004228875,-7.348793890799448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoTl_relaxed.cif,-0.32219338,HoTl,8.0,0.0
CrystalFlow-gen,formula_Hf4In4Rh_relaxed.cif,4.6096742e-05,-0.068766628257861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf4In4Rh_relaxed.cif,-0.32703972,Hf4In4Rh,5.555555555555555,3.2010800646417628
CrystalFlow-gen,formula_FeS2_relaxed.cif,0.000719931,-4.052936539158861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeS2_relaxed.cif,-0.6765008,FeS2,4.0,1.4142135623730951
CrystalFlow-gen,formula_InAg3_relaxed.cif,-0.0014270023,-6.427023846614004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAg3_relaxed.cif,0.010169268,InAg3,12.0,0.0
CrystalFlow-gen,formula_Ge2Pd_relaxed.cif,0.00056421384,-0.3926703434284761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge2Pd_relaxed.cif,-0.23661952,Ge2Pd,5.0,0.816496580927726
CrystalFlow-gen,formula_H7O5_relaxed.cif,0.9985763,-6.702795371010113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H7O5_relaxed.cif,-1.0599351,H7O5,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_Hf3Re8Ge5_relaxed.cif,-0.00057558715,-9.296737469010693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Re8Ge5_relaxed.cif,-0.23933554,Hf3Re8Ge5,5.625,1.6909686573085854
CrystalFlow-gen,formula_Fe5O9_relaxed.cif,0.0056779087,-0.8634804947463725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5O9_relaxed.cif,-1.4382819,Fe5O9,3.5,1.4516001023501126
CrystalFlow-gen,formula_GePtI_relaxed.cif,0.99694407,-0.2520633877733585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GePtI_relaxed.cif,-0.48764524,GePtI,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_Fe2Si_relaxed.cif,-8.232519e-05,-1.2686605299187428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2Si_relaxed.cif,0.041546524,Fe2Si,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_EuAgTe2_relaxed.cif,-0.00055057555,-1.4719279382923296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAgTe2_relaxed.cif,-1.1036509,EuAgTe2,5.0,1.0
CrystalFlow-gen,formula_Gd(GePd)2_relaxed.cif,0.0006774962,-8.269122250978623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd(GePd)2_relaxed.cif,-0.75865436,Gd(GePd)2,7.2,5.418486873657627
CrystalFlow-gen,formula_Gd2MgSn3_relaxed.cif,-0.00035350025,-0.0979148042465222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2MgSn3_relaxed.cif,-0.6164787,Gd2MgSn3,5.166666666666667,2.034425935955617
CrystalFlow-gen,formula_Hf2Mg2Mn5_relaxed.cif,-0.0021300465,-0.0345282593925118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2Mg2Mn5_relaxed.cif,0.0020987093,Hf2Mg2Mn5,3.3333333333333335,2.0
CrystalFlow-gen,formula_Ho4AlS7_relaxed.cif,1.0021534,-0.402311282749799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho4AlS7_relaxed.cif,-2.1684415,Ho4AlS7,3.75,1.6393596310755
CrystalFlow-gen,formula_K2AgO3_relaxed.cif,-0.00044813007,-2.302777191624589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2AgO3_relaxed.cif,-1.1035267,K2AgO3,3.5,2.362907813126304
CrystalFlow-gen,formula_GdLuIr2_relaxed.cif,-0.00016795099,-0.7777930960958537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdLuIr2_relaxed.cif,-0.8866941,GdLuIr2,8.0,0.0
CrystalFlow-gen,formula_Ho3Al7Br10_relaxed.cif,0.00020914525,-5.192604454277965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Al7Br10_relaxed.cif,-1.344412,Ho3Al7Br10,3.1,1.7578395831246945
CrystalFlow-gen,formula_FeO_relaxed.cif,0.998912,-1.656649178583493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeO_relaxed.cif,-1.5030997,FeO,4.0,0.0
CrystalFlow-gen,formula_GdCoP_relaxed.cif,-0.00042250752,-2.3619069067974787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdCoP_relaxed.cif,-1.1354375,GdCoP,5.166666666666667,2.9107081994288304
CrystalFlow-gen,formula_GaNi3_relaxed.cif,7.215142e-05,-1.0377065470087157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaNi3_relaxed.cif,-0.28088164,GaNi3,12.0,0.0
CrystalFlow-gen,formula_K2AsBr6_relaxed.cif,0.99766266,-8.809757569631597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K2AsBr6_relaxed.cif,-1.2302618,K2AsBr6,2.6666666666666665,2.3570226039551585
CrystalFlow-gen,formula_Gd3(Mg2In)2_relaxed.cif,-0.0005735792,-0.0058749262265989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3(Mg2In)2_relaxed.cif,-0.27911636,Gd3(Mg2In)2,5.888888888888889,1.6629588385661962
CrystalFlow-gen,formula_HoCuAsO4_relaxed.cif,0.018396327,-0.2863852020814887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoCuAsO4_relaxed.cif,-2.1853929,HoCuAsO4,2.7142857142857144,1.4846149779161804
CrystalFlow-gen,formula_Fe2Sn3S_relaxed.cif,-0.000107094646,-0.0252457914268486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2Sn3S_relaxed.cif,-0.28989315,Fe2Sn3S,2.8333333333333335,1.3437096247164249
CrystalFlow-gen,formula_Ho6ZnAu_relaxed.cif,-0.00062087923,-0.0221071691757842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho6ZnAu_relaxed.cif,-0.31350237,Ho6ZnAu,3.375,1.8328597873268975
CrystalFlow-gen,formula_EuBiO3_relaxed.cif,-0.002239123,-1.3820367841748672e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuBiO3_relaxed.cif,-2.326826,EuBiO3,4.8,0.9797958971132713
CrystalFlow-gen,formula_GaTeI_relaxed.cif,0.9994731,-0.0927964878244124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaTeI_relaxed.cif,-0.36369193,GaTeI,2.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_GaFeRu2_relaxed.cif,-0.0012005679,-1.5354836069987606e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaFeRu2_relaxed.cif,-0.15690985,GaFeRu2,8.0,0.0
CrystalFlow-gen,formula_GaCuAu2_relaxed.cif,4.831329e-05,-0.8010855435541445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCuAu2_relaxed.cif,-0.114865586,GaCuAu2,12.0,0.0
CrystalFlow-gen,formula_Gd3NiO6_relaxed.cif,1.0011758,-0.8726369655870467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd3NiO6_relaxed.cif,-3.0851846,Gd3NiO6,3.65,2.0802644062714717
CrystalFlow-gen,formula_GaAgSnS_relaxed.cif,1.0009184,-1.2119562715081238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaAgSnS_relaxed.cif,-0.44099852,GaAgSnS,3.0,1.224744871391589
CrystalFlow-gen,formula_HoSi2RuRh2_relaxed.cif,0.0012014695,-1.004375963104849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoSi2RuRh2_relaxed.cif,-0.9201193,HoSi2RuRh2,4.083333333333333,1.6562172428626494
CrystalFlow-gen,formula_Ga5BO9_relaxed.cif,1.0000536,-0.3925003439050559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga5BO9_relaxed.cif,-2.3735814,Ga5BO9,2.8666666666666667,1.2036980056845192
CrystalFlow-gen,formula_IrW_relaxed.cif,-2.797693e-06,-6.170650391880908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_IrW_relaxed.cif,-0.3249355,IrW,12.0,0.0
CrystalFlow-gen,formula_HoZr_relaxed.cif,0.00015059114,-0.758275093264472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoZr_relaxed.cif,0.052396595,HoZr,12.0,0.0
CrystalFlow-gen,formula_In2PdCl13_relaxed.cif,0.99961936,-0.1280546033534015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In2PdCl13_relaxed.cif,-1.1611772,In2PdCl13,1.75,1.0307764064044151
CrystalFlow-gen,formula_Hf2Cr(SnOs)3_relaxed.cif,-0.00074948743,-1.181494611388349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2Cr(SnOs)3_relaxed.cif,-0.19189617,Hf2Cr(SnOs)3,3.5555555555555554,1.7708197167232473
CrystalFlow-gen,formula_Ho7Lu_relaxed.cif,-0.00084607676,-0.2346262154491716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho7Lu_relaxed.cif,0.01606524,Ho7Lu,12.0,0.0
CrystalFlow-gen,formula_Fe2NiC_relaxed.cif,-7.382035e-05,-1.6515227927909069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2NiC_relaxed.cif,0.1082145,Fe2NiC,3.0,1.7320508075688772
CrystalFlow-gen,formula_Hf6Ga3Ni2_relaxed.cif,-0.000558503,-2.5771379836003767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf6Ga3Ni2_relaxed.cif,-0.47435895,Hf6Ga3Ni2,4.545454545454546,2.2305171175245992
CrystalFlow-gen,formula_Ho2Mn3Ge4_relaxed.cif,-0.0015203357,-0.0154796860685831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2Mn3Ge4_relaxed.cif,-0.48420036,Ho2Mn3Ge4,6.0,3.0912061651652345
CrystalFlow-gen,formula_HoLuAg2_relaxed.cif,-0.00010240078,-5.273769430247336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoLuAg2_relaxed.cif,-0.3459862,HoLuAg2,8.0,0.0
CrystalFlow-gen,formula_EuAlGa2Ni7H_relaxed.cif,-0.0012531579,-1.3341169957676986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAlGa2Ni7H_relaxed.cif,-0.36262244,EuAlGa2Ni7H,3.9166666666666665,3.2776600732161896
CrystalFlow-gen,formula_Fe11P7_relaxed.cif,-0.00088506937,-0.0331846455402834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe11P7_relaxed.cif,-0.39736587,Fe11P7,4.555555555555555,0.8958064164776166
CrystalFlow-gen,formula_HoRu_relaxed.cif,-0.00095402077,-1.0488485214490969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoRu_relaxed.cif,-0.35737598,HoRu,8.0,0.0
CrystalFlow-gen,formula_Hf5Zr4Au_relaxed.cif,0.00013271347,-7.12326513871786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Zr4Au_relaxed.cif,-0.06699176,Hf5Zr4Au,12.0,0.0
CrystalFlow-gen,formula_Hf2Pb_relaxed.cif,-0.0006096512,-0.0362833069223418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2Pb_relaxed.cif,-0.018597797,Hf2Pb,8.11111111111111,0.5665577237325317
CrystalFlow-gen,formula_InAgSn2_relaxed.cif,0.001075495,-0.327937363420935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAgSn2_relaxed.cif,-0.021774098,InAgSn2,8.0,2.8284271247461903
CrystalFlow-gen,formula_EuBiPb2_relaxed.cif,-0.0012196302,-0.1499214391621897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuBiPb2_relaxed.cif,-0.4439866,EuBiPb2,12.0,0.0
CrystalFlow-gen,formula_Ga7Pd3_relaxed.cif,-5.9120357e-05,-0.036916367647843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga7Pd3_relaxed.cif,-0.43279684,Ga7Pd3,4.6,1.3564659966250536
CrystalFlow-gen,formula_Eu6Bi5Sb3_relaxed.cif,-0.00031084567,-2.751445275838553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Eu6Bi5Sb3_relaxed.cif,-0.91056204,Eu6Bi5Sb3,6.285714285714286,1.749635530559413
CrystalFlow-gen,formula_Ge4TeO11_relaxed.cif,0.99970317,-0.4928701287744529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge4TeO11_relaxed.cif,-1.6967082,Ge4TeO11,2.5,1.118033988749895
CrystalFlow-gen,formula_GaBi2Br7_relaxed.cif,0.9984168,-0.3550032148181964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaBi2Br7_relaxed.cif,-0.81110346,GaBi2Br7,2.3,1.1874342087037917
CrystalFlow-gen,formula_Ho2AgPt_relaxed.cif,-0.0006426461,-5.44772237820441e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho2AgPt_relaxed.cif,-0.81119394,Ho2AgPt,8.0,0.0
CrystalFlow-gen,formula_HSe_relaxed.cif,0.8772795,-4.486373946988131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HSe_relaxed.cif,-0.27351442,HSe,1.0,0.0
CrystalFlow-gen,formula_Fe5Si2W_relaxed.cif,0.00026854873,-1.0927383826402817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5Si2W_relaxed.cif,-0.27871627,Fe5Si2W,8.0,0.0
CrystalFlow-gen,formula_HoGe3_relaxed.cif,-0.0014956817,-0.8239054624809501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoGe3_relaxed.cif,-0.41646677,HoGe3,12.0,0.0
CrystalFlow-gen,formula_Ho3Sn5Rh4_relaxed.cif,0.0011036247,-0.0370222034045434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Sn5Rh4_relaxed.cif,-0.7929015,Ho3Sn5Rh4,5.583333333333333,1.6562172428626494
CrystalFlow-gen,formula_HoBi_relaxed.cif,-0.0012896731,-5.6256874500331786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoBi_relaxed.cif,-0.8441223,HoBi,6.0,0.0
CrystalFlow-gen,formula_HoHg_relaxed.cif,-0.0013843365,-5.065048732149834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoHg_relaxed.cif,-0.45764953,HoHg,8.0,0.0
CrystalFlow-gen,formula_Ge3BiTe5As_relaxed.cif,0.9961351,-0.1704128623198131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ge3BiTe5As_relaxed.cif,-0.28293392,Ge3BiTe5As,2.6,0.9165151389911679
CrystalFlow-gen,formula_GeKr_relaxed.cif,-9.17092e-05,-3.439463569058916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeKr_relaxed.cif,0.69868195,GeKr,6.0,0.0
CrystalFlow-gen,formula_FeClO3_relaxed.cif,0.99873555,-0.1370594342974164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeClO3_relaxed.cif,-0.93102634,FeClO3,2.0,1.0
CrystalFlow-gen,formula_GdMnCuSi2_relaxed.cif,-0.00044295192,-0.0506763963860991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdMnCuSi2_relaxed.cif,-0.5340766,GdMnCuSi2,6.0,3.03315017762062
CrystalFlow-gen,formula_H3O2_relaxed.cif,0.9984994,-0.3168738595184439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H3O2_relaxed.cif,-1.1479161,H3O2,1.2,0.4
CrystalFlow-gen,formula_EuZr3O6_relaxed.cif,0.0012841709,-0.0715246127334264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuZr3O6_relaxed.cif,-3.522915,EuZr3O6,4.15,1.4585952145814818
CrystalFlow-gen,formula_EuZn2Ga_relaxed.cif,-0.0001539141,-1.2098679253957634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuZn2Ga_relaxed.cif,-0.341942,EuZn2Ga,6.0,3.4641016151377544
CrystalFlow-gen,formula_EuPd_relaxed.cif,-0.0012366846,-0.2071046286627331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuPd_relaxed.cif,-0.71866393,EuPd,8.0,0.0
CrystalFlow-gen,formula_Hf2CuMo_relaxed.cif,-0.00050700456,-8.580722030176119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2CuMo_relaxed.cif,-0.10899237,Hf2CuMo,8.0,0.0
CrystalFlow-gen,formula_Gd2IrPd_relaxed.cif,-0.00025427341,-4.7167870108097214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2IrPd_relaxed.cif,-0.855587,Gd2IrPd,8.0,0.0
CrystalFlow-gen,formula_Ho3PSO6_relaxed.cif,0.9996892,-1.116642810148789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3PSO6_relaxed.cif,-3.4645102,Ho3PSO6,2.8181818181818183,1.526623238522424
CrystalFlow-gen,formula_InAgSe2_relaxed.cif,-0.001551427,-0.1839469322548082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InAgSe2_relaxed.cif,-0.44752792,InAgSe2,4.0,0.0
CrystalFlow-gen,formula_GaCoBi2_relaxed.cif,0.00036055222,-5.2076930306110767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaCoBi2_relaxed.cif,-0.037583515,GaCoBi2,4.0,2.0
CrystalFlow-gen,formula_GaBiSbO4_relaxed.cif,0.0032636374,-1.1658691544103286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GaBiSbO4_relaxed.cif,-1.7674193,GaBiSbO4,2.5714285714285716,1.2936264483053452
CrystalFlow-gen,formula_GdTmRh2_relaxed.cif,-0.0010726824,-6.34875053806399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdTmRh2_relaxed.cif,-0.9119935,GdTmRh2,8.0,0.0
CrystalFlow-gen,formula_EuAg3Sb2_relaxed.cif,-0.0015918985,-0.6732989744465808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuAg3Sb2_relaxed.cif,-0.335827,EuAg3Sb2,6.5,1.3844373104863459
CrystalFlow-gen,formula_Hg_relaxed.cif,0.00031456724,-0.228980898884877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg_relaxed.cif,0.30883005,Hg,8.0,0.0
CrystalFlow-gen,formula_EuZnGa3_relaxed.cif,-0.0007353462,-0.0439482177396853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuZnGa3_relaxed.cif,-0.4306783,EuZnGa3,6.8,4.621688003316537
CrystalFlow-gen,formula_GeOs2Rh3_relaxed.cif,-0.0006480478,-0.1107911013940069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GeOs2Rh3_relaxed.cif,-0.04095331,GeOs2Rh3,8.0,2.581988897471611
CrystalFlow-gen,formula_Hg5Ge(PbS4)2_relaxed.cif,0.9983058,-0.1979626428734899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hg5Ge(PbS4)2_relaxed.cif,-0.4915254,Hg5Ge(PbS4)2,2.0625,0.7473912964438374
CrystalFlow-gen,formula_K(CO2)2_relaxed.cif,1.000031,-3.4242911832477265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_K(CO2)2_relaxed.cif,-1.921445,K(CO2)2,1.5714285714285714,0.7284313590846835
CrystalFlow-gen,formula_Ga5Fe9_relaxed.cif,-0.0013168417,-0.0536027504425077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga5Fe9_relaxed.cif,-0.050377667,Ga5Fe9,5.785714285714286,2.8329331450074204
CrystalFlow-gen,formula_Gd2Fe11Ni_relaxed.cif,-0.00094562396,-0.0961192470954123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd2Fe11Ni_relaxed.cif,0.08649932,Gd2Fe11Ni,5.5,2.0615528128088303
CrystalFlow-gen,formula_InSb_relaxed.cif,-0.00042813644,-6.350148230603566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InSb_relaxed.cif,-0.035665765,InSb,4.0,0.0
CrystalFlow-gen,formula_Ga3Ni_relaxed.cif,-0.0026585013,-0.0189479480992935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga3Ni_relaxed.cif,-0.23875953,Ga3Ni,3.75,1.920286436967152
CrystalFlow-gen,formula_Hf2AlRu_relaxed.cif,1.334399e-05,-1.2846782815935496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2AlRu_relaxed.cif,-0.54643905,Hf2AlRu,7.0,4.0
CrystalFlow-gen,formula_InGaSe3_relaxed.cif,0.99826944,-0.927128709934393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InGaSe3_relaxed.cif,-0.649398,InGaSe3,3.4,1.624807680927192
CrystalFlow-gen,formula_HfCuGe_relaxed.cif,-0.0007786043,-6.980230606647798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfCuGe_relaxed.cif,-0.47561985,HfCuGe,6.0,4.242640687119285
CrystalFlow-gen,formula_Fe2CoB_relaxed.cif,-0.0012941845,-0.2966826677529263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe2CoB_relaxed.cif,-0.120505676,Fe2CoB,5.583333333333333,2.43099202430247
CrystalFlow-gen,formula_Ho5Co4Si11_relaxed.cif,-0.00019096956,-1.3380984622885822e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho5Co4Si11_relaxed.cif,-0.6814071,Ho5Co4Si11,4.65,2.650943228362313
CrystalFlow-gen,formula_HfIr4_relaxed.cif,-0.0018150546,-0.0258157913103663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfIr4_relaxed.cif,-0.68870366,HfIr4,9.2,0.9797958971132713
CrystalFlow-gen,formula_Hf2As3P_relaxed.cif,-0.0013095811,-0.0963944490469052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2As3P_relaxed.cif,-0.7344084,Hf2As3P,2.6666666666666665,2.3570226039551585
CrystalFlow-gen,formula_Ga2GeB3(PbO6)2_relaxed.cif,1.0009515,-6.002985771301866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2GeB3(PbO6)2_relaxed.cif,-2.2873528,Ga2GeB3(PbO6)2,2.1,1.1789826122551597
CrystalFlow-gen,formula_EuSc2(AlCo2)3_relaxed.cif,-0.00055567175,-0.9875007172326504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuSc2(AlCo2)3_relaxed.cif,-0.3626246,EuSc2(AlCo2)3,4.833333333333333,1.2801909579781012
CrystalFlow-gen,formula_Hf2P7S_relaxed.cif,-0.00015327707,-0.1500524566145583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2P7S_relaxed.cif,-0.55602455,Hf2P7S,3.7,2.3259406699226015
CrystalFlow-gen,formula_HoNi5P3_relaxed.cif,-0.000748042,-0.027845639401962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoNi5P3_relaxed.cif,-0.7856027,HoNi5P3,4.666666666666667,2.516611478423583
CrystalFlow-gen,formula_EuPbO3_relaxed.cif,-0.00015825406,-0.4337539299117345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuPbO3_relaxed.cif,-2.2135766,EuPbO3,4.0,1.6733200530681511
CrystalFlow-gen,formula_HoAu_relaxed.cif,-0.0006541535,-0.3590064097169307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoAu_relaxed.cif,-0.8512801,HoAu,8.0,0.0
CrystalFlow-gen,formula_Ga2Ag_relaxed.cif,-0.00056442246,-0.5461538585908122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2Ag_relaxed.cif,0.06242767,Ga2Ag,12.0,0.0
CrystalFlow-gen,formula_Ga2PbO6_relaxed.cif,1.0018603,-0.0483320844954581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2PbO6_relaxed.cif,-1.6079906,Ga2PbO6,2.6666666666666665,1.5275252316519468
CrystalFlow-gen,formula_HoScZn2_relaxed.cif,-0.0016688332,-7.374681651191673e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoScZn2_relaxed.cif,-0.37129587,HoScZn2,8.0,0.0
CrystalFlow-gen,formula_Ho3Ga2Co9B4_relaxed.cif,-0.0012018383,-0.0244933356655447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Ga2Co9B4_relaxed.cif,-0.45574185,Ho3Ga2Co9B4,3.8333333333333335,2.217355782608345
CrystalFlow-gen,formula_Hf2TaIr_relaxed.cif,0.00021596253,-4.751562810989688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf2TaIr_relaxed.cif,-0.49729872,Hf2TaIr,8.0,0.0
CrystalFlow-gen,formula_H3Pb4S2O9_relaxed.cif,0.99934936,-0.6375243211870357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H3Pb4S2O9_relaxed.cif,-1.5554498,H3Pb4S2O9,1.6666666666666667,0.8819171036881969
CrystalFlow-gen,formula_GdGa5Pt_relaxed.cif,-0.00031138957,-0.4942524487176213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdGa5Pt_relaxed.cif,-0.55829906,GdGa5Pt,6.285714285714286,2.5475077857324298
CrystalFlow-gen,formula_GdHoLuAl2Ga3(CoNi)2_relaxed.cif,-0.0015097484,-0.013226825006709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdHoLuAl2Ga3(CoNi)2_relaxed.cif,-0.54414046,GdHoLuAl2Ga3(CoNi)2,6.166666666666667,1.863389981249825
CrystalFlow-gen,formula_GdTlRu2_relaxed.cif,-0.001390677,-6.142222995385999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdTlRu2_relaxed.cif,0.11434874,GdTlRu2,8.0,0.0
CrystalFlow-gen,formula_In3Au2_relaxed.cif,-8.147955e-05,-0.460336339409872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_In3Au2_relaxed.cif,-0.16407084,In3Au2,5.4,1.624807680927192
CrystalFlow-gen,formula_Hf5TiZn2Cu_relaxed.cif,-0.002421528,-1.628262257532309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5TiZn2Cu_relaxed.cif,-0.13022874,Hf5TiZn2Cu,5.888888888888889,3.1426968052735447
CrystalFlow-gen,formula_GdI7_relaxed.cif,0.9985218,-0.4775006169583475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdI7_relaxed.cif,-1.009147,GdI7,1.625,1.1110243021644486
CrystalFlow-gen,formula_Ho3InNi_relaxed.cif,-0.0011856407,-1.5553205829848078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3InNi_relaxed.cif,-0.38947642,Ho3InNi,3.7,2.8301943396169813
CrystalFlow-gen,formula_Gd5Sb2Se9_relaxed.cif,0.9978887,-0.0571472216847089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd5Sb2Se9_relaxed.cif,-1.7221988,Gd5Sb2Se9,4.375,1.5360257159305635
CrystalFlow-gen,formula_GdHoAgHg_relaxed.cif,-0.0003508292,-3.5239162077765454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdHoAgHg_relaxed.cif,-0.41174042,GdHoAgHg,8.0,0.0
CrystalFlow-gen,formula_HfPd_relaxed.cif,-9.364262e-05,-1.1858173860582026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfPd_relaxed.cif,-0.6959107,HfPd,8.0,0.0
CrystalFlow-gen,formula_GdTh_relaxed.cif,-0.00018445402,-3.5311604346389616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_GdTh_relaxed.cif,0.11413857,GdTh,12.0,0.0
CrystalFlow-gen,formula_InCuAg2(SnSe4)2_relaxed.cif,1.0013646,-0.027334051606172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InCuAg2(SnSe4)2_relaxed.cif,-0.34270507,InCuAg2(SnSe4)2,3.2142857142857144,1.3720980508784675
CrystalFlow-gen,formula_Gd(AlCu)6_relaxed.cif,0.000699766,-0.0546597348548497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Gd(AlCu)6_relaxed.cif,-0.33255267,Gd(AlCu)6,8.461538461538462,2.2400338120863137
CrystalFlow-gen,formula_Ga2Cu_relaxed.cif,-0.0011964552,-1.2322233822699424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ga2Cu_relaxed.cif,-0.06537308,Ga2Cu,6.666666666666667,0.4714045207910317
CrystalFlow-gen,formula_HfMg_relaxed.cif,0.00052307546,-8.690162425577129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HfMg_relaxed.cif,0.17341602,HfMg,12.0,0.0
CrystalFlow-gen,formula_InCo2SiSn_relaxed.cif,0.0014115572,-0.0960909402053008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InCo2SiSn_relaxed.cif,-0.14841628,InCo2SiSn,3.6,1.3564659966250538
CrystalFlow-gen,formula_Ho3Fe5Si4_relaxed.cif,-0.00010338426,-1.4629394817477452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho3Fe5Si4_relaxed.cif,-0.526897,Ho3Fe5Si4,5.25,1.4215601757693317
CrystalFlow-gen,formula_Hf5Tc3(AsRh)2_relaxed.cif,9.9983066e-05,-0.8310910121714649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf5Tc3(AsRh)2_relaxed.cif,-0.63143593,Hf5Tc3(AsRh)2,5.166666666666667,2.3746344747958346
CrystalFlow-gen,formula_Fe4Sn5_relaxed.cif,-0.00045902655,-0.0575161785713041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe4Sn5_relaxed.cif,0.099595666,Fe4Sn5,4.333333333333333,2.0
CrystalFlow-gen,formula_FeBi2C5N8_relaxed.cif,0.9980773,-0.4557557197120035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_FeBi2C5N8_relaxed.cif,0.37762406,FeBi2C5N8,1.875,1.0532687216470449
CrystalFlow-gen,formula_EuRhC2_relaxed.cif,-0.0011032186,-1.3438163780172276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_EuRhC2_relaxed.cif,0.03156951,EuRhC2,4.0,2.449489742783178
CrystalFlow-gen,formula_HoBO3_relaxed.cif,1.0019618,-1.6161541251190792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_HoBO3_relaxed.cif,-3.3995123,HoBO3,2.3,1.345362404707371
CrystalFlow-gen,formula_Ho(TiTe)2_relaxed.cif,-0.0006457791,-0.0622598422693713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Ho(TiTe)2_relaxed.cif,-0.79175043,Ho(TiTe)2,5.6,1.0198039027185568
CrystalFlow-gen,formula_InSn2SbTe_relaxed.cif,-0.0002252236,-0.0051626452218612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_InSn2SbTe_relaxed.cif,-0.24888286,InSn2SbTe,6.0,0.0
CrystalFlow-gen,formula_H2O3_relaxed.cif,0.9982561,-1.2138098547869691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_H2O3_relaxed.cif,-0.60748446,H2O3,1.2,0.4
CrystalFlow-gen,formula_Hf3Ge4N3_relaxed.cif,0.0009055212,-3.8009958040744016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Hf3Ge4N3_relaxed.cif,-1.1316264,Hf3Ge4N3,4.6,2.3748684174075834
CrystalFlow-gen,formula_Fe5Au3O10_relaxed.cif,0.9984083,-0.1440562397250868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part0/formula_Fe5Au3O10_relaxed.cif,-1.1809404,Fe5Au3O10,3.0555555555555554,0.8480187512485416
CrystalFlow-gen,formula_Ag3SbS4_relaxed.cif,0.9973823,-0.1019102623958259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3SbS4_relaxed.cif,-0.36872175,Ag3SbS4,2.375,0.9921567416492215
CrystalFlow-gen,formula_BaY2Ti2O8_relaxed.cif,1.0007536,-2.001106371817518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaY2Ti2O8_relaxed.cif,-3.470947,BaY2Ti2O8,2.1538461538461537,1.3499945211372495
CrystalFlow-gen,formula_Ag3PdOF7_relaxed.cif,1.0001837,-0.1015993920709494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3PdOF7_relaxed.cif,-1.3885951,Ag3PdOF7,2.5,1.8929694486000912
CrystalFlow-gen,formula_BaTlF7_relaxed.cif,0.9993793,-0.5335572468448242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTlF7_relaxed.cif,-2.5055058,BaTlF7,2.111111111111111,1.852592444503674
CrystalFlow-gen,formula_Ba2ThCu2O7_relaxed.cif,1.0015464,-0.059672222500135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2ThCu2O7_relaxed.cif,-2.4232705,Ba2ThCu2O7,2.8333333333333335,2.4094720491334933
CrystalFlow-gen,formula_Ba7MgAg4_relaxed.cif,-0.0010157563,-0.0151268935087692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba7MgAg4_relaxed.cif,-0.23600262,Ba7MgAg4,3.3333333333333335,2.0138409955990957
CrystalFlow-gen,formula_AlH7Ru_relaxed.cif,0.9623965,-0.2857399067347557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlH7Ru_relaxed.cif,-0.15290318,AlH7Ru,2.2222222222222223,1.8121673811444545
CrystalFlow-gen,formula_BaTmVCu2O5_relaxed.cif,1.0005683,-0.1764692594434172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTmVCu2O5_relaxed.cif,-2.3413215,BaTmVCu2O5,2.4,1.42828568570857
CrystalFlow-gen,formula_BaHBr_relaxed.cif,0.9990783,-9.22765177831911e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaHBr_relaxed.cif,-1.4692247,BaHBr,6.0,4.242640687119285
CrystalFlow-gen,formula_BaSr2CaTlO6_relaxed.cif,0.99906874,-1.4410596791352308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr2CaTlO6_relaxed.cif,-2.4942727,BaSr2CaTlO6,3.4545454545454546,2.0610516452281153
CrystalFlow-gen,formula_Ba3Y3(CuS5)2_relaxed.cif,1.0015494,-0.4251780062824767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Y3(CuS5)2_relaxed.cif,-1.9149401,Ba3Y3(CuS5)2,3.111111111111111,2.1573875376608442
CrystalFlow-gen,formula_Ba3NiHgO7_relaxed.cif,0.99916077,-0.1167517977732264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3NiHgO7_relaxed.cif,-1.7416174,Ba3NiHgO7,2.25,1.689427911059441
CrystalFlow-gen,formula_BaCe3(SnRh)4_relaxed.cif,-0.00046119094,-0.0212937787534999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCe3(SnRh)4_relaxed.cif,-0.7852682,BaCe3(SnRh)4,3.3333333333333335,2.494438257849294
CrystalFlow-gen,formula_As2I7Kr3_relaxed.cif,1.0001813,-0.1133279232919891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As2I7Kr3_relaxed.cif,-0.39538306,As2I7Kr3,2.25,1.4215601757693317
CrystalFlow-gen,formula_Ba2LaRe(Se2O)2_relaxed.cif,0.99990225,-0.063785186167935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LaRe(Se2O)2_relaxed.cif,-2.1556268,Ba2LaRe(Se2O)2,1.5,1.2041594578792296
CrystalFlow-gen,formula_Ba3Ce_relaxed.cif,-0.0006024875,-0.555423267059954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ce_relaxed.cif,0.29203492,Ba3Ce,10.25,0.82915619758885
CrystalFlow-gen,formula_AlBRu2_relaxed.cif,-0.00076189265,-2.6647284895863485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlBRu2_relaxed.cif,-0.015271291,AlBRu2,8.0,0.0
CrystalFlow-gen,formula_AgBi2Cl5_relaxed.cif,1.0016152,-0.4184301127626488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgBi2Cl5_relaxed.cif,-1.1405795,AgBi2Cl5,2.0,0.8660254037844386
CrystalFlow-gen,formula_BHO_relaxed.cif,0.99801517,-1.2752949853945623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BHO_relaxed.cif,-1.7910463,BHO,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_BaLi10Tl_relaxed.cif,-0.0021497644,-0.3598538818242539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLi10Tl_relaxed.cif,-0.016759753,BaLi10Tl,5.5,2.0207259421636903
CrystalFlow-gen,formula_BaSr3Zr2CuRuO12_relaxed.cif,0.9999783,-0.1321839751774247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr3Zr2CuRuO12_relaxed.cif,-2.6575494,BaSr3Zr2CuRuO12,2.35,1.82414363469547
CrystalFlow-gen,formula_Ba2O2F_relaxed.cif,-0.0018044338,-0.0866401098617994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2O2F_relaxed.cif,-2.9487126,Ba2O2F,4.6,1.0198039027185568
CrystalFlow-gen,formula_BeAlH8_relaxed.cif,0.99787796,-13.641106602737064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BeAlH8_relaxed.cif,-0.12138356,BeAlH8,1.6,1.2
CrystalFlow-gen,formula_BaHg2_relaxed.cif,-0.00083358586,-0.5738105688809025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaHg2_relaxed.cif,-0.5284437,BaHg2,6.0,4.242640687119285
CrystalFlow-gen,formula_Ba2PrMn3Se8_relaxed.cif,1.0008235,-0.3343862631776437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2PrMn3Se8_relaxed.cif,-1.334681,Ba2PrMn3Se8,3.357142857142857,2.091040166900635
CrystalFlow-gen,formula_Ba3Y3Te8_relaxed.cif,1.0016959,-0.0517205969642693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Y3Te8_relaxed.cif,-1.7635684,Ba3Y3Te8,3.857142857142857,1.5971914124998499
CrystalFlow-gen,formula_BaLa4SmSe8_relaxed.cif,0.9997916,-0.0379610864391635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLa4SmSe8_relaxed.cif,-2.2684708,BaLa4SmSe8,4.571428571428571,0.9035079029052514
CrystalFlow-gen,formula_Ag2SeO4_relaxed.cif,-0.0006671287,-0.3166882951159075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2SeO4_relaxed.cif,-0.8212962,Ag2SeO4,2.0714285714285716,1.2226601977588352
CrystalFlow-gen,formula_BaCo3Se4_relaxed.cif,-0.00014904141,-7.961568697990567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCo3Se4_relaxed.cif,-0.82152855,BaCo3Se4,4.75,2.947456530637899
CrystalFlow-gen,formula_BaEu2NiO7_relaxed.cif,-0.0020965189,-0.0371605809005506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaEu2NiO7_relaxed.cif,-2.1425483,BaEu2NiO7,3.0,2.335496832484569
CrystalFlow-gen,formula_Al3Ni_relaxed.cif,0.00026412308,-1.0409813741767057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Ni_relaxed.cif,-0.38711548,Al3Ni,4.35,2.393219588754864
CrystalFlow-gen,formula_BaYAg3O5_relaxed.cif,1.000643,-0.0889103142686598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaYAg3O5_relaxed.cif,-1.7194827,BaYAg3O5,3.0,1.0954451150103321
CrystalFlow-gen,formula_BaFeCuSeS_relaxed.cif,0.001285363,-0.1160135068037837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaFeCuSeS_relaxed.cif,-1.0341984,BaFeCuSeS,5.6,3.2000000000000006
CrystalFlow-gen,formula_Ba4H8O3F4_relaxed.cif,1.000103,-0.4598324064930077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4H8O3F4_relaxed.cif,-2.0965326,Ba4H8O3F4,2.526315789473684,1.92950555577088
CrystalFlow-gen,formula_B3Ir2Os_relaxed.cif,-0.0012610182,-1.9089668883500708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B3Ir2Os_relaxed.cif,-0.021540552,B3Ir2Os,3.8333333333333335,1.3437096247164249
CrystalFlow-gen,formula_Ac2TlSi_relaxed.cif,0.00036239997,-0.9020106625823496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2TlSi_relaxed.cif,-0.39870024,Ac2TlSi,7.5,1.5
CrystalFlow-gen,formula_Ag3Sb3S4_relaxed.cif,0.0015420653,-0.1324271774037021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Sb3S4_relaxed.cif,-0.4071316,Ag3Sb3S4,3.1,0.7
CrystalFlow-gen,formula_Ba2FeHgO5_relaxed.cif,0.99831843,-0.1416865434821321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2FeHgO5_relaxed.cif,-1.86369,Ba2FeHgO5,3.0,1.9720265943665387
CrystalFlow-gen,formula_Ba4Cl3O8F3_relaxed.cif,1.0017458,-0.2743702042608861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Cl3O8F3_relaxed.cif,-2.1718342,Ba4Cl3O8F3,2.8333333333333335,2.4094720491334933
CrystalFlow-gen,formula_Ba2NbZnO6_relaxed.cif,0.9990399,-0.6977200987656182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2NbZnO6_relaxed.cif,-2.729023,Ba2NbZnO6,2.5,1.8027756377319946
CrystalFlow-gen,formula_Ba2ScMoO6_relaxed.cif,0.9987956,-1.0718116435228304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2ScMoO6_relaxed.cif,-2.9967513,Ba2ScMoO6,2.9,1.445683229480096
CrystalFlow-gen,formula_Ba2IrO2_relaxed.cif,-0.0013795123,-0.2637375866576965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2IrO2_relaxed.cif,-1.7963344,Ba2IrO2,2.4,0.8
CrystalFlow-gen,formula_BaAg2HgAu_relaxed.cif,6.657839e-05,-0.471168356590949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAg2HgAu_relaxed.cif,-0.34805286,BaAg2HgAu,5.4,1.8547236990991407
CrystalFlow-gen,formula_BaSr2Mg2Ti3O12_relaxed.cif,0.99899316,-0.2869810130684824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr2Mg2Ti3O12_relaxed.cif,-2.988007,BaSr2Mg2Ti3O12,2.35,1.4239030865898141
CrystalFlow-gen,formula_Ba2CuN2_relaxed.cif,0.00020130724,-0.905996805455068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CuN2_relaxed.cif,-0.40274632,Ba2CuN2,2.4,0.8
CrystalFlow-gen,formula_Ba2(NCl2)3_relaxed.cif,1.0021544,-0.5040789285108629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2(NCl2)3_relaxed.cif,-1.631774,Ba2(NCl2)3,2.272727272727273,1.28564869306645
CrystalFlow-gen,formula_Ba2SmErCu3O8_relaxed.cif,-0.001222238,-0.9857094806834849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SmErCu3O8_relaxed.cif,-2.4783373,Ba2SmErCu3O8,3.466666666666667,2.41844761962894
CrystalFlow-gen,formula_BaSrHo5ReO11_relaxed.cif,0.9998337,-0.1667283863078092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrHo5ReO11_relaxed.cif,-3.4265301,BaSrHo5ReO11,3.3157894736842106,1.4161709523235484
CrystalFlow-gen,formula_Ac2HgAu_relaxed.cif,-0.00045391917,-5.895087153236934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2HgAu_relaxed.cif,-0.54476345,Ac2HgAu,8.0,0.0
CrystalFlow-gen,formula_Al2Fe2S3_relaxed.cif,0.0038527101,-0.0394961265951514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Fe2S3_relaxed.cif,-0.8295255,Al2Fe2S3,3.857142857142857,1.0594569267279519
CrystalFlow-gen,formula_Ba2Na7InAu10_relaxed.cif,-0.0013454221,-0.0098330075691267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Na7InAu10_relaxed.cif,-0.46793804,Ba2Na7InAu10,4.75,1.5771810295587503
CrystalFlow-gen,formula_BaSrTe2_relaxed.cif,0.9997132,-5.465020213673361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrTe2_relaxed.cif,-1.7574247,BaSrTe2,6.0,0.0
CrystalFlow-gen,formula_AlGa_relaxed.cif,-0.0002904758,-0.277118518256098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlGa_relaxed.cif,-0.008090675,AlGa,10.333333333333334,1.7950549357115013
CrystalFlow-gen,formula_As6Pd3Rh2Se_relaxed.cif,-0.0009407848,-0.0101837057966457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As6Pd3Rh2Se_relaxed.cif,-0.45862183,As6Pd3Rh2Se,4.25,1.2332207155790618
CrystalFlow-gen,formula_Ba4V(TeO5)2_relaxed.cif,0.9994786,-0.4974187289466166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4V(TeO5)2_relaxed.cif,-2.602177,Ba4V(TeO5)2,2.5294117647058822,2.003457219520753
CrystalFlow-gen,formula_Be2BIr_relaxed.cif,0.00043145567,-1.104811271032598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be2BIr_relaxed.cif,-0.44240904,Be2BIr,10.0,1.4142135623730951
CrystalFlow-gen,formula_Ba2GeMoO6_relaxed.cif,0.9982393,-0.8337044069027445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2GeMoO6_relaxed.cif,-2.4650292,Ba2GeMoO6,2.1,1.5132745950421556
CrystalFlow-gen,formula_Ag(HgO)2_relaxed.cif,-0.0015891604,-1.2442867222044756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag(HgO)2_relaxed.cif,-0.4308124,Ag(HgO)2,2.0,0.0
CrystalFlow-gen,formula_As7O12_relaxed.cif,1.0008004,-0.4533516868018733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As7O12_relaxed.cif,-1.6440223,As7O12,2.3157894736842106,0.7292845505553167
CrystalFlow-gen,formula_AcGa7_relaxed.cif,-0.00061380863,-0.0398865648966935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcGa7_relaxed.cif,-0.3235091,AcGa7,6.125,1.7633419974582356
CrystalFlow-gen,formula_Ba3SrInPbO9_relaxed.cif,-0.044537663,-10.813491208510754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3SrInPbO9_relaxed.cif,-2.1720843,Ba3SrInPbO9,2.7333333333333334,2.2939534045447
CrystalFlow-gen,formula_Ba4CS3_relaxed.cif,0.9992167,-2.605571818704171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4CS3_relaxed.cif,-1.6090765,Ba4CS3,6.0,0.0
CrystalFlow-gen,formula_Ac3Dy5_relaxed.cif,-0.00090813637,-0.0472439044457709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac3Dy5_relaxed.cif,0.016756162,Ac3Dy5,3.125,1.899835519196333
CrystalFlow-gen,formula_Ag2Sn(Sb2Te5)2_relaxed.cif,0.0011305101,-0.3887456961128611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2Sn(Sb2Te5)2_relaxed.cif,-0.23046786,Ag2Sn(Sb2Te5)2,3.3529411764705883,1.081457430050014
CrystalFlow-gen,formula_Ba2NaNbRuO6_relaxed.cif,0.99843585,-0.4149006591822265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2NaNbRuO6_relaxed.cif,-2.5829341,Ba2NaNbRuO6,2.8181818181818183,1.6958871005616027
CrystalFlow-gen,formula_BaSnP2_relaxed.cif,0.9996991,-1.5103805215455512e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSnP2_relaxed.cif,-0.64597464,BaSnP2,2.75,2.0463381929681126
CrystalFlow-gen,formula_BaFeAs2Os_relaxed.cif,-0.0019246489,-0.1595414524270357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaFeAs2Os_relaxed.cif,-0.4757623,BaFeAs2Os,6.4,4.800000000000001
CrystalFlow-gen,formula_Ba2LaSbO6_relaxed.cif,1.0000079,-0.6354092101659847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LaSbO6_relaxed.cif,-3.0258298,Ba2LaSbO6,2.8,2.227105745132009
CrystalFlow-gen,formula_AcDyRh2_relaxed.cif,-0.0013465732,-1.297986750954159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcDyRh2_relaxed.cif,-0.69361854,AcDyRh2,8.0,0.0
CrystalFlow-gen,formula_Ba2CaCO6_relaxed.cif,0.9987042,-0.6780350467317051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CaCO6_relaxed.cif,-2.538176,Ba2CaCO6,2.2,1.5362291495737217
CrystalFlow-gen,formula_BSb_relaxed.cif,0.99971914,-1.5339573297109017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BSb_relaxed.cif,0.33936998,BSb,4.0,0.0
CrystalFlow-gen,formula_AlAg2P2S7_relaxed.cif,1.0006037,-0.1545536822959416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlAg2P2S7_relaxed.cif,-0.6439508,AlAg2P2S7,2.0833333333333335,1.114924013354971
CrystalFlow-gen,formula_BaMn4Co2O13_relaxed.cif,1.0151223,-0.0524060443658425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMn4Co2O13_relaxed.cif,-1.5159518,BaMn4Co2O13,2.65,1.3143439428094916
CrystalFlow-gen,formula_BaLaCoBiO7_relaxed.cif,1.0007874,-0.1218223069696823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLaCoBiO7_relaxed.cif,-2.1004126,BaLaCoBiO7,3.1818181818181817,1.849726359034164
CrystalFlow-gen,formula_Ba3Se5_relaxed.cif,0.9995775,-0.1156245549248375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Se5_relaxed.cif,-1.764246,Ba3Se5,4.25,2.331844763272204
CrystalFlow-gen,formula_Be4N3_relaxed.cif,1.0002067,-0.0323554304493909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be4N3_relaxed.cif,-1.2622895,Be4N3,3.4285714285714284,0.4948716593053935
CrystalFlow-gen,formula_BaMg2AlSi_relaxed.cif,-0.002301775,-0.0338131226339667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMg2AlSi_relaxed.cif,-0.28018257,BaMg2AlSi,5.2,5.5641710972974225
CrystalFlow-gen,formula_Ba3TmTe3O13_relaxed.cif,0.9980844,-0.2410852095031211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3TmTe3O13_relaxed.cif,-2.206569,Ba3TmTe3O13,2.4,2.1771541057077237
CrystalFlow-gen,formula_BaSr_relaxed.cif,-0.0018463656,-0.2293455299743014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr_relaxed.cif,-0.032632425,BaSr,8.0,0.0
CrystalFlow-gen,formula_Be2Ag2PbO5_relaxed.cif,1.0011249,-0.4883092726237854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be2Ag2PbO5_relaxed.cif,-1.6077636,Be2Ag2PbO5,2.7,1.1874342087037917
CrystalFlow-gen,formula_BaCa4Ce(Mn2Tl)2_relaxed.cif,-0.0020827502,-0.0190661154295977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCa4Ce(Mn2Tl)2_relaxed.cif,0.0021882802,BaCa4Ce(Mn2Tl)2,4.666666666666667,3.1180478223116177
CrystalFlow-gen,formula_B2Pt3_relaxed.cif,-0.0014908724,-0.2235685547915359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B2Pt3_relaxed.cif,-0.23606074,B2Pt3,4.8,1.16619037896906
CrystalFlow-gen,formula_BeGaNi2_relaxed.cif,-0.0011854172,-5.610373159215256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BeGaNi2_relaxed.cif,-0.42971623,BeGaNi2,8.0,0.0
CrystalFlow-gen,formula_AlSO4_relaxed.cif,0.99779797,-1.8519718584151208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlSO4_relaxed.cif,-1.8327092,AlSO4,1.9166666666666667,1.114924013354971
CrystalFlow-gen,formula_Ba2Nd2CrCuSe8_relaxed.cif,0.25342166,-9.324180262460501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Nd2CrCuSe8_relaxed.cif,-1.5158845,Ba2Nd2CrCuSe8,3.2857142857142856,2.6302789485031384
CrystalFlow-gen,formula_BaSrLiLa2(SbO4)3_relaxed.cif,0.9992503,-0.9298470647084882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrLiLa2(SbO4)3_relaxed.cif,-2.7293582,BaSrLiLa2(SbO4)3,2.7,1.676305461424021
CrystalFlow-gen,formula_Ba5Al2Ga(Bi2N)2_relaxed.cif,0.98439264,-0.0188251138794657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5Al2Ga(Bi2N)2_relaxed.cif,-0.7171433,Ba5Al2Ga(Bi2N)2,1.8571428571428572,1.1866605518454392
CrystalFlow-gen,formula_Al3Co5C4_relaxed.cif,1.8432736e-05,-3.4912706861949725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Co5C4_relaxed.cif,0.1516149,Al3Co5C4,3.3333333333333335,1.3123346456686351
CrystalFlow-gen,formula_Ag4Sn_relaxed.cif,-0.00076049566,-0.1019830906504217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag4Sn_relaxed.cif,0.016145825,Ag4Sn,12.0,0.0
CrystalFlow-gen,formula_Ba2YWO6_relaxed.cif,0.99915636,-0.3698953390281596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YWO6_relaxed.cif,-3.1466289,Ba2YWO6,3.8,2.7129319932501073
CrystalFlow-gen,formula_AlP4Pt_relaxed.cif,0.00037734583,-0.5291636621943464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlP4Pt_relaxed.cif,-0.37697786,AlP4Pt,4.5,1.2583057392117916
CrystalFlow-gen,formula_BaCaTi2O6_relaxed.cif,0.99884236,-0.9635985324838594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCaTi2O6_relaxed.cif,-3.4367669,BaCaTi2O6,2.0,1.1832159566199232
CrystalFlow-gen,formula_BaEuAgBiO6_relaxed.cif,-0.00034940243,-0.0876711533482916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaEuAgBiO6_relaxed.cif,-1.9723965,BaEuAgBiO6,3.3,1.4866068747318506
CrystalFlow-gen,formula_Ac2LaY_relaxed.cif,0.00027503818,-2.8539021524995165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2LaY_relaxed.cif,0.035045058,Ac2LaY,12.0,0.0
CrystalFlow-gen,formula_Ac7Au_relaxed.cif,-0.00088808686,-0.0251240397300237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac7Au_relaxed.cif,-0.2073735,Ac7Au,2.875,2.4717149916606487
CrystalFlow-gen,formula_Ag4Ge2PdSe7_relaxed.cif,0.9977895,-0.1245517426015523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag4Ge2PdSe7_relaxed.cif,-0.15886618,Ag4Ge2PdSe7,3.2857142857142856,0.9583148474999098
CrystalFlow-gen,formula_BaIn2Pd_relaxed.cif,-0.0014896803,-0.0490237977619575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaIn2Pd_relaxed.cif,-0.57586867,BaIn2Pd,2.75,0.82915619758885
CrystalFlow-gen,formula_Ba2Al_relaxed.cif,-0.0012791418,-0.2950093992948239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Al_relaxed.cif,-0.0669168,Ba2Al,3.6666666666666665,2.0548046676563256
CrystalFlow-gen,formula_Ba2Be_relaxed.cif,-0.0016406775,-0.0101685094106381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Be_relaxed.cif,0.61130965,Ba2Be,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Ba2NaYWO5_relaxed.cif,0.9996959,-0.1297966945625931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2NaYWO5_relaxed.cif,-2.5806553,Ba2NaYWO5,3.2,1.1661903789690602
CrystalFlow-gen,formula_Ba2HfGeS4_relaxed.cif,0.99866927,-0.0374782428325354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2HfGeS4_relaxed.cif,-1.8929011,Ba2HfGeS4,2.875,1.653594569415369
CrystalFlow-gen,formula_BaSrYReO6_relaxed.cif,-0.00032690167,-0.9177308146169671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrYReO6_relaxed.cif,-3.0648396,BaSrYReO6,2.9,2.3430749027719964
CrystalFlow-gen,formula_Ba3LaI7_relaxed.cif,1.0003723,-0.0105628848549994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3LaI7_relaxed.cif,-1.6008158,Ba3LaI7,4.545454545454546,1.3726971700492272
CrystalFlow-gen,formula_Ba3Nd(SnAs3)2_relaxed.cif,0.0015771762,-0.0664810058448923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Nd(SnAs3)2_relaxed.cif,-0.8425492,Ba3Nd(SnAs3)2,3.25,2.2407216099581255
CrystalFlow-gen,formula_Al2CuSe5S_relaxed.cif,0.999269,-0.1162312766657165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2CuSe5S_relaxed.cif,-0.75640035,Al2CuSe5S,2.5555555555555554,0.8314794192830981
CrystalFlow-gen,formula_Ba2CeTe4Pt3_relaxed.cif,0.00023080036,-0.4555824129607846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CeTe4Pt3_relaxed.cif,-1.3261728,Ba2CeTe4Pt3,3.9,2.947880594596735
CrystalFlow-gen,formula_BaSrBeWO6_relaxed.cif,0.9979156,-0.5956895542514788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrBeWO6_relaxed.cif,-2.8282394,BaSrBeWO6,2.1,1.445683229480096
CrystalFlow-gen,formula_Ag7S2Cl3_relaxed.cif,1.0013864,-0.5890008786011024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag7S2Cl3_relaxed.cif,-0.49022722,Ag7S2Cl3,2.5,0.8660254037844386
CrystalFlow-gen,formula_Ba2MnClO2_relaxed.cif,0.0002985075,-1.5581388450690272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2MnClO2_relaxed.cif,-2.4465704,Ba2MnClO2,2.6666666666666665,1.1055415967851334
CrystalFlow-gen,formula_AlCoMo_relaxed.cif,7.582456e-05,-0.3294574290798602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCoMo_relaxed.cif,-0.27531898,AlCoMo,8.0,3.265986323710904
CrystalFlow-gen,formula_Ba5Fe4O9_relaxed.cif,0.9972702,-0.0522398721088964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5Fe4O9_relaxed.cif,-2.0313249,Ba5Fe4O9,2.3333333333333335,1.201850425154663
CrystalFlow-gen,formula_BaLu2V2O9_relaxed.cif,1.0001477,-0.7365419544127949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLu2V2O9_relaxed.cif,-3.1829205,BaLu2V2O9,2.142857142857143,1.4568627181693672
CrystalFlow-gen,formula_Ba3Cl7_relaxed.cif,1.002559,-0.241131757989138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Cl7_relaxed.cif,-2.803124,Ba3Cl7,4.2,1.7204650534085253
CrystalFlow-gen,formula_Ba4PrCu2Bi2O11_relaxed.cif,-0.00024943054,-0.1186799974049033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4PrCu2Bi2O11_relaxed.cif,-2.1833963,Ba4PrCu2Bi2O11,2.15,1.388344337691482
CrystalFlow-gen,formula_Ac3Rh5_relaxed.cif,-0.0018399097,-0.1507795912509562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac3Rh5_relaxed.cif,-0.56454885,Ac3Rh5,4.875,0.7806247497997998
CrystalFlow-gen,formula_Ba(CoGe)2_relaxed.cif,0.00016364828,-2.4938696546637412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba(CoGe)2_relaxed.cif,-0.4041974,Ba(CoGe)2,6.4,4.800000000000001
CrystalFlow-gen,formula_AgI3_relaxed.cif,0.99772966,-0.0669327929698976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgI3_relaxed.cif,-0.43219602,AgI3,2.25,0.6614378277661477
CrystalFlow-gen,formula_BaCeTh2_relaxed.cif,0.00012631714,-6.973852239663845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCeTh2_relaxed.cif,0.34321675,BaCeTh2,12.0,0.0
CrystalFlow-gen,formula_AlN_relaxed.cif,1.0001001,-0.198440000893166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlN_relaxed.cif,-1.5235287,AlN,4.0,0.0
CrystalFlow-gen,formula_Al11Ir3_relaxed.cif,0.000389643,-0.2241282408524589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al11Ir3_relaxed.cif,-0.581836,Al11Ir3,7.357142857142857,1.3420210162897097
CrystalFlow-gen,formula_AlCoTe4_relaxed.cif,0.0010095015,-0.0674418335217491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCoTe4_relaxed.cif,-0.46866977,AlCoTe4,2.4166666666666665,1.4409680388158819
CrystalFlow-gen,formula_Ba2PmFeO6_relaxed.cif,0.99892473,-0.3913845224597412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2PmFeO6_relaxed.cif,-2.46831,Ba2PmFeO6,2.6,2.0099751242241783
CrystalFlow-gen,formula_AlSi2Ni_relaxed.cif,-0.00030601025,-0.045715160491357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlSi2Ni_relaxed.cif,-0.2106821,AlSi2Ni,4.875,1.79843682124227
CrystalFlow-gen,formula_Al4B2Os5_relaxed.cif,-0.00050710514,-0.0596620832646112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al4B2Os5_relaxed.cif,-0.38495952,Al4B2Os5,2.909090909090909,2.937362622073366
CrystalFlow-gen,formula_Ba2TbNbO6_relaxed.cif,0.99933815,-0.4349793779163496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TbNbO6_relaxed.cif,-3.3050537,Ba2TbNbO6,2.7,1.7916472867168918
CrystalFlow-gen,formula_AcTmZn2_relaxed.cif,-0.00095127895,-5.975578326958057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcTmZn2_relaxed.cif,-0.2708993,AcTmZn2,8.0,0.0
CrystalFlow-gen,formula_BaV(Co2Pb)4_relaxed.cif,-0.0013616122,-0.0145893413024087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaV(Co2Pb)4_relaxed.cif,0.21651912,BaV(Co2Pb)4,4.857142857142857,1.0594569267279519
CrystalFlow-gen,formula_Ag(SnS2)2_relaxed.cif,0.9999169,-0.0637866645742371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag(SnS2)2_relaxed.cif,-0.58956385,Ag(SnS2)2,2.4285714285714284,1.049781318335648
CrystalFlow-gen,formula_Ag2Ge4O7F5_relaxed.cif,0.9990971,-0.0848983358248521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2Ge4O7F5_relaxed.cif,-1.966983,Ag2Ge4O7F5,2.3333333333333335,1.2909944487358058
CrystalFlow-gen,formula_AlBP2O7_relaxed.cif,0.9996705,-0.9898859343338732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlBP2O7_relaxed.cif,-2.8742497,AlBP2O7,2.0,1.2060453783110545
CrystalFlow-gen,formula_Ba3DySiS7_relaxed.cif,1.000192,-0.0896650409873337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3DySiS7_relaxed.cif,-2.0097678,Ba3DySiS7,2.8333333333333335,2.0749832663314556
CrystalFlow-gen,formula_BaYb3_relaxed.cif,-0.0016160049,-0.0091827565328862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaYb3_relaxed.cif,0.010591924,BaYb3,9.75,1.7853571071357126
CrystalFlow-gen,formula_AuClO2_relaxed.cif,1.0002248,-0.7630479372048246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AuClO2_relaxed.cif,-0.37587827,AuClO2,1.25,0.4330127018922193
CrystalFlow-gen,formula_Ag4Ir2PdS5_relaxed.cif,0.99872637,-0.4427333822374584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag4Ir2PdS5_relaxed.cif,-0.40586317,Ag4Ir2PdS5,2.9166666666666665,0.6400954789890507
CrystalFlow-gen,formula_BaCe4MgS8_relaxed.cif,0.99831855,-0.0198871990119578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCe4MgS8_relaxed.cif,-2.2478745,BaCe4MgS8,3.857142857142857,1.6842608746502281
CrystalFlow-gen,formula_BaSrMgWO6_relaxed.cif,0.99840117,-1.0971283224994572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrMgWO6_relaxed.cif,-2.830039,BaSrMgWO6,3.0,2.04939015319192
CrystalFlow-gen,formula_BaAl2Os2O9F2_relaxed.cif,-0.0006769784,-0.1208367548641622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAl2Os2O9F2_relaxed.cif,-2.4388916,BaAl2Os2O9F2,2.4375,1.1709371246996996
CrystalFlow-gen,formula_Ba2Nb3TlO12_relaxed.cif,1.0002165,-0.3922124282461092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Nb3TlO12_relaxed.cif,-2.6377249,Ba2Nb3TlO12,2.388888888888889,1.736499956454198
CrystalFlow-gen,formula_Ba2ZrAl2N5_relaxed.cif,1.0016965,-0.1047503960963125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2ZrAl2N5_relaxed.cif,-1.3807046,Ba2ZrAl2N5,2.5,0.9219544457292888
CrystalFlow-gen,formula_Ba2TlCuPO9_relaxed.cif,0.9969288,-1.4234778844138956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TlCuPO9_relaxed.cif,-1.9342593,Ba2TlCuPO9,2.0,1.8126539343499315
CrystalFlow-gen,formula_BaSmSbTeO7_relaxed.cif,0.9991746,-0.5369591052155142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSmSbTeO7_relaxed.cif,-2.527496,BaSmSbTeO7,2.3636363636363638,1.8719327529067276
CrystalFlow-gen,formula_AgSb(SCl3)2_relaxed.cif,1.0014414,-0.2008731953215526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgSb(SCl3)2_relaxed.cif,-0.92279685,AgSb(SCl3)2,2.3,1.4177446878757824
CrystalFlow-gen,formula_Ba2FeCu2TeO10_relaxed.cif,0.9989362,-0.2964784320005064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2FeCu2TeO10_relaxed.cif,-1.7606821,Ba2FeCu2TeO10,2.75,1.4361406616345072
CrystalFlow-gen,formula_BeFe3TeO3F10_relaxed.cif,1.0008961,-0.9155896651053088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BeFe3TeO3F10_relaxed.cif,-2.4379225,BeFe3TeO3F10,2.2222222222222223,1.4358719981466763
CrystalFlow-gen,formula_Ba3ZrCu3NiTe9_relaxed.cif,0.99946,-0.6623838564866422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3ZrCu3NiTe9_relaxed.cif,-1.0025994,Ba3ZrCu3NiTe9,3.6470588235294117,1.6428517698551697
CrystalFlow-gen,formula_Ba2LiHg_relaxed.cif,-0.0007913932,-0.0824195935271964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LiHg_relaxed.cif,-0.33011958,Ba2LiHg,3.5,1.5
CrystalFlow-gen,formula_Ba7Pt4N9_relaxed.cif,0.9207796,-0.0273386576173183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba7Pt4N9_relaxed.cif,-0.44006202,Ba7Pt4N9,2.25,1.0897247358851685
CrystalFlow-gen,formula_BaSrI4_relaxed.cif,1.0016432,-0.0376468732454442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrI4_relaxed.cif,-1.7467196,BaSrI4,4.666666666666667,1.699673171197595
CrystalFlow-gen,formula_BaLi4Cu2O5_relaxed.cif,0.998569,-0.2186045309261386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLi4Cu2O5_relaxed.cif,-1.8832315,BaLi4Cu2O5,3.3333333333333335,0.8498365855987975
CrystalFlow-gen,formula_AgTe3_relaxed.cif,-0.00025224313,-0.3629328089859571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgTe3_relaxed.cif,-0.24262369,AgTe3,4.0,0.7071067811865476
CrystalFlow-gen,formula_BaBiRuNO6_relaxed.cif,0.00036064535,-1.079973322657065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaBiRuNO6_relaxed.cif,-1.5565572,BaBiRuNO6,1.6,0.9165151389911681
CrystalFlow-gen,formula_BRu_relaxed.cif,-0.0012253933,-0.1144940888583129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BRu_relaxed.cif,-0.24514134,BRu,5.5,1.707825127659933
CrystalFlow-gen,formula_BaSe_relaxed.cif,0.9997438,-0.1467712323388756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSe_relaxed.cif,-2.1726124,BaSe,5.285714285714286,0.4517539514526257
CrystalFlow-gen,formula_As12Os5_relaxed.cif,0.99696565,-0.0434959911120295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As12Os5_relaxed.cif,-0.10727584,As12Os5,4.0,1.0846522890932808
CrystalFlow-gen,formula_Ba4Nb2Cu3O11_relaxed.cif,0.99984896,-0.0661219416139028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Nb2Cu3O11_relaxed.cif,-2.5593805,Ba4Nb2Cu3O11,2.55,1.6575584454250776
CrystalFlow-gen,formula_Ba2LaAg2IrO8_relaxed.cif,0.0004977286,-0.600296280726043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LaAg2IrO8_relaxed.cif,-1.9602392,Ba2LaAg2IrO8,2.2857142857142856,1.2777531299998799
CrystalFlow-gen,formula_Ag3Bi3NO13_relaxed.cif,0.9994372,-0.1422284163927603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Bi3NO13_relaxed.cif,-0.84446895,Ag3Bi3NO13,2.5,1.2449899597988732
CrystalFlow-gen,formula_Al3Ag2PO10_relaxed.cif,0.9992498,-0.2421553063766338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Ag2PO10_relaxed.cif,-2.0640688,Al3Ag2PO10,2.3125,1.1575161985907585
CrystalFlow-gen,formula_AgMoF7_relaxed.cif,1.0005646,-0.7244187027484786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgMoF7_relaxed.cif,-2.2647169,AgMoF7,2.2222222222222223,2.2986845406196887
CrystalFlow-gen,formula_Ba3SrSmTlCuO8_relaxed.cif,-0.0015643947,-3.351529519318704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3SrSmTlCuO8_relaxed.cif,-2.3872287,Ba3SrSmTlCuO8,2.6666666666666665,1.4452988925785868
CrystalFlow-gen,formula_Ba6PrIn2O9_relaxed.cif,0.99957097,-0.3871088444097766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba6PrIn2O9_relaxed.cif,-2.6613493,Ba6PrIn2O9,2.388888888888889,1.1613636089092707
CrystalFlow-gen,formula_Be5Fe_relaxed.cif,-0.0020610616,-2.379397859891478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be5Fe_relaxed.cif,-0.19312133,Be5Fe,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_AlFe_relaxed.cif,-0.0006974228,-1.761476661067066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlFe_relaxed.cif,-0.37151736,AlFe,8.0,0.0
CrystalFlow-gen,formula_AcMgPt2_relaxed.cif,-0.00040844083,-7.279987810151484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcMgPt2_relaxed.cif,-1.0224332,AcMgPt2,6.5,0.8660254037844386
CrystalFlow-gen,formula_BaNaV2(CoSe4)2_relaxed.cif,0.0011749342,-0.0289792405474966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNaV2(CoSe4)2_relaxed.cif,-0.98001826,BaNaV2(CoSe4)2,3.357142857142857,1.4445534582969062
CrystalFlow-gen,formula_Ba3Sc(Se2O)2_relaxed.cif,0.99962103,-0.7796773203933409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sc(Se2O)2_relaxed.cif,-2.3863504,Ba3Sc(Se2O)2,1.2,0.4
CrystalFlow-gen,formula_BaCo(PbO3)2_relaxed.cif,0.9987323,-2.8159961690723216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCo(PbO3)2_relaxed.cif,-1.6768025,BaCo(PbO3)2,3.0,1.6733200530681511
CrystalFlow-gen,formula_Ba3HfI8_relaxed.cif,0.9997027,-1.407143743151344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3HfI8_relaxed.cif,-1.440508,Ba3HfI8,3.4166666666666665,1.3202482931462383
CrystalFlow-gen,formula_BaCeEuNbO6_relaxed.cif,0.0030839257,-0.0963814772353938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCeEuNbO6_relaxed.cif,-3.3295043,BaCeEuNbO6,2.1,1.2206555615733703
CrystalFlow-gen,formula_As4ICl7_relaxed.cif,1.0009035,-0.323663111123076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As4ICl7_relaxed.cif,-1.052304,As4ICl7,1.25,0.5951190357119042
CrystalFlow-gen,formula_BaPrMgFeO8_relaxed.cif,1.0065244,-0.0914468411479625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPrMgFeO8_relaxed.cif,-1.9994715,BaPrMgFeO8,2.6666666666666665,1.9293061504650377
CrystalFlow-gen,formula_BaY(SO4)2_relaxed.cif,0.99923444,-2.178847722837267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaY(SO4)2_relaxed.cif,-2.6544626,BaY(SO4)2,1.6666666666666667,1.178511301977579
CrystalFlow-gen,formula_AlVFeNi2_relaxed.cif,-0.0003125146,-0.1938648647423325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlVFeNi2_relaxed.cif,-0.3573752,AlVFeNi2,8.4,3.261901286060018
CrystalFlow-gen,formula_Ag3Sb2Au_relaxed.cif,-0.0006906688,-0.1126600889989312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Sb2Au_relaxed.cif,-0.027332753,Ag3Sb2Au,8.777777777777779,2.322727217818541
CrystalFlow-gen,formula_AlAs_relaxed.cif,1.0004454,-0.1870387013634736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlAs_relaxed.cif,-0.341515,AlAs,4.0,0.0
CrystalFlow-gen,formula_BaPbCl3_relaxed.cif,0.9999083,-0.8060091234178682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPbCl3_relaxed.cif,-2.2207108,BaPbCl3,4.0,1.0954451150103321
CrystalFlow-gen,formula_Be2NO2_relaxed.cif,0.9994446,-4.390954744592676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be2NO2_relaxed.cif,-1.5236156,Be2NO2,1.8,0.7483314773547883
CrystalFlow-gen,formula_Ba3TlCuO5_relaxed.cif,0.9983624,-0.8508843451132551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3TlCuO5_relaxed.cif,-2.1109324,Ba3TlCuO5,2.5,1.5652475842498528
CrystalFlow-gen,formula_Ba2PdXe_relaxed.cif,0.0005329177,-1.7178732331127995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2PdXe_relaxed.cif,-0.47617745,Ba2PdXe,8.0,0.0
CrystalFlow-gen,formula_AlZn3O5_relaxed.cif,0.99942076,-0.479322896741257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlZn3O5_relaxed.cif,-2.1520946,AlZn3O5,3.888888888888889,1.286204100310025
CrystalFlow-gen,formula_AgS_relaxed.cif,0.0010469481,-0.8574980812593213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgS_relaxed.cif,-0.24905024,AgS,4.0,0.0
CrystalFlow-gen,formula_Al5Ge3_relaxed.cif,0.0007057935,-1.143987391558598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al5Ge3_relaxed.cif,0.020913169,Al5Ge3,5.875,1.1110243021644486
CrystalFlow-gen,formula_Al6Hg4P7Br2Cl_relaxed.cif,1.00124,-0.6673975023253522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al6Hg4P7Br2Cl_relaxed.cif,-0.5873322,Al6Hg4P7Br2Cl,2.6,0.9695359714832659
CrystalFlow-gen,formula_Ba2LiAcO6_relaxed.cif,0.21848874,-0.2259865036537791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LiAcO6_relaxed.cif,-2.471339,Ba2LiAcO6,2.1,1.5132745950421556
CrystalFlow-gen,formula_Be3W_relaxed.cif,-2.926588e-05,-2.554451198903453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be3W_relaxed.cif,-0.18707772,Be3W,7.5,3.476108935769035
CrystalFlow-gen,formula_Ba2BeV3CrO11_relaxed.cif,0.99909663,-0.3381115743723065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2BeV3CrO11_relaxed.cif,-2.5974178,Ba2BeV3CrO11,2.5,1.674979270186815
CrystalFlow-gen,formula_BaInS3_relaxed.cif,0.9994221,-0.0782610519380567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaInS3_relaxed.cif,-1.4924345,BaInS3,2.45,1.4654350889752845
CrystalFlow-gen,formula_AcHg3_relaxed.cif,-0.0018682964,-0.6550847015241125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcHg3_relaxed.cif,-0.40110004,AcHg3,11.0,0.7071067811865476
CrystalFlow-gen,formula_Ba2Mn2In2BiO9_relaxed.cif,0.99893343,-1.2952084444398042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Mn2In2BiO9_relaxed.cif,-2.1219862,Ba2Mn2In2BiO9,3.0625,1.3905372163304368
CrystalFlow-gen,formula_AcHgRh2_relaxed.cif,-0.0007750541,-0.4230427222198344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcHgRh2_relaxed.cif,-0.394522,AcHgRh2,8.0,0.0
CrystalFlow-gen,formula_BaPd2Pb_relaxed.cif,-0.0011326373,-0.1361854318066712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPd2Pb_relaxed.cif,-0.5716137,BaPd2Pb,5.0,1.7320508075688772
CrystalFlow-gen,formula_Ba2PaWO6_relaxed.cif,0.9990052,-0.2072771041420649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2PaWO6_relaxed.cif,-3.0703495,Ba2PaWO6,2.3,1.4866068747318506
CrystalFlow-gen,formula_BaCl3_relaxed.cif,1.0037171,-0.3278082225706285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCl3_relaxed.cif,-2.3800492,BaCl3,3.5,2.101586702153082
CrystalFlow-gen,formula_BaEr3Cu3S7_relaxed.cif,1.0028747,-0.1804985565021422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaEr3Cu3S7_relaxed.cif,-1.780873,BaEr3Cu3S7,3.2142857142857144,2.144047288543377
CrystalFlow-gen,formula_Ba2HfRuO6_relaxed.cif,0.0032136068,-3.09790852343002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2HfRuO6_relaxed.cif,-2.9807963,Ba2HfRuO6,4.8,3.919183588453085
CrystalFlow-gen,formula_Ba4CaIn5Pd4_relaxed.cif,-0.0013348684,-0.6519328217220296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4CaIn5Pd4_relaxed.cif,-0.598329,Ba4CaIn5Pd4,3.4285714285714284,1.4498416521560313
CrystalFlow-gen,formula_Ba3WO6_relaxed.cif,0.99853873,-0.1675480002699482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3WO6_relaxed.cif,-2.8576097,Ba3WO6,2.8,2.227105745132009
CrystalFlow-gen,formula_Ba2Na3CuTe3Se_relaxed.cif,0.9998945,-0.0306239593258834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Na3CuTe3Se_relaxed.cif,-1.2363851,Ba2Na3CuTe3Se,3.4,1.8547236990991407
CrystalFlow-gen,formula_Ba2Fe3OF10_relaxed.cif,1.0018342,-0.1922207949809517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Fe3OF10_relaxed.cif,-3.1471431,Ba2Fe3OF10,2.125,1.4947825928876748
CrystalFlow-gen,formula_Ba3Na5S8_relaxed.cif,1.0004017,-0.0623930944083619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Na5S8_relaxed.cif,-1.5591898,Ba3Na5S8,3.1875,1.5499495959546556
CrystalFlow-gen,formula_BaLaVF7_relaxed.cif,1.0012339,-0.7240244093807251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLaVF7_relaxed.cif,-3.961931,BaLaVF7,4.2,3.4000000000000004
CrystalFlow-gen,formula_BaNb3Tl4O12_relaxed.cif,0.99994564,-3.441797047681733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNb3Tl4O12_relaxed.cif,-2.270327,BaNb3Tl4O12,2.25,1.0428326807307104
CrystalFlow-gen,formula_Ba2Tm5H9_relaxed.cif,-7.713586e-05,-0.0064350259793987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Tm5H9_relaxed.cif,-0.7275733,Ba2Tm5H9,3.5625,1.1709371246996996
CrystalFlow-gen,formula_Ac2Zr2NbS9_relaxed.cif,0.9997724,-0.0592643827176537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2Zr2NbS9_relaxed.cif,-2.0031605,Ac2Zr2NbS9,3.357142857142857,2.158277847105447
CrystalFlow-gen,formula_Ba4Sr(BiO4)3_relaxed.cif,1.0000609,-0.2403569618895057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Sr(BiO4)3_relaxed.cif,-2.3252943,Ba4Sr(BiO4)3,3.1,2.095232683975696
CrystalFlow-gen,formula_AlNi5_relaxed.cif,-0.00039793178,-1.457537109420283e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlNi5_relaxed.cif,-0.27502447,AlNi5,12.0,0.0
CrystalFlow-gen,formula_Al2V2Pt_relaxed.cif,-0.0003219396,-0.041897823099608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2V2Pt_relaxed.cif,-0.50818634,Al2V2Pt,4.4,2.154065922853802
CrystalFlow-gen,formula_BaSrEuSnO6_relaxed.cif,0.002916634,-0.8346127986699566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrEuSnO6_relaxed.cif,-2.806926,BaSrEuSnO6,3.5,1.857417562100671
CrystalFlow-gen,formula_Ba2DyTeO6_relaxed.cif,0.9997164,-4.900451457906149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2DyTeO6_relaxed.cif,-2.8935554,Ba2DyTeO6,2.2,1.4
CrystalFlow-gen,formula_AlZn2F4_relaxed.cif,0.97256565,-0.2250749379687468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlZn2F4_relaxed.cif,-2.5477545,AlZn2F4,2.0,1.1952286093343936
CrystalFlow-gen,formula_AlVFeCo_relaxed.cif,-0.00025851652,-1.8493565383938648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlVFeCo_relaxed.cif,-0.13693404,AlVFeCo,8.0,0.0
CrystalFlow-gen,formula_BaNaZr2O8_relaxed.cif,0.9996941,-0.5557539831905247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNaZr2O8_relaxed.cif,-2.5308268,BaNaZr2O8,2.8333333333333335,2.034425935955617
CrystalFlow-gen,formula_Ba2YInO6_relaxed.cif,1.000741,-0.158372698429687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YInO6_relaxed.cif,-2.6031857,Ba2YInO6,2.9,1.6401219466856725
CrystalFlow-gen,formula_BaPb_relaxed.cif,-0.0018422976,-4.5062007101643784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPb_relaxed.cif,-0.53729177,BaPb,9.0,1.4142135623730951
CrystalFlow-gen,formula_BaSrLaSmLu(RuO4)3_relaxed.cif,0.000818681,-0.0489503800293007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrLaSmLu(RuO4)3_relaxed.cif,-2.6675735,BaSrLaSmLu(RuO4)3,3.25,1.8674849396983098
CrystalFlow-gen,formula_Ba2GdBiO6_relaxed.cif,0.006668739,-0.1929101915352486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2GdBiO6_relaxed.cif,-2.4927804,Ba2GdBiO6,2.2,1.0770329614269007
CrystalFlow-gen,formula_Ba4TbBi(SbO6)2_relaxed.cif,0.9997115,-0.2226521792803481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4TbBi(SbO6)2_relaxed.cif,-2.444049,Ba4TbBi(SbO6)2,2.3,1.5198684153570663
CrystalFlow-gen,formula_BaTi(CdS)2_relaxed.cif,0.0019883178,-1.004772347898767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTi(CdS)2_relaxed.cif,-1.212142,BaTi(CdS)2,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Ba2SrSm2Cu2S7_relaxed.cif,1.0002165,-0.1585500660486457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrSm2Cu2S7_relaxed.cif,-1.932009,Ba2SrSm2Cu2S7,2.642857142857143,1.7971065179155892
CrystalFlow-gen,formula_BaZr6O11_relaxed.cif,0.9999082,-0.2040440691599974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaZr6O11_relaxed.cif,-3.434333,BaZr6O11,3.7777777777777777,1.314684396244359
CrystalFlow-gen,formula_AgBr_relaxed.cif,0.9982258,-0.4872932520790557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgBr_relaxed.cif,-0.3877114,AgBr,3.0,0.0
CrystalFlow-gen,formula_Ba2NdTa2O8_relaxed.cif,1.0009866,-1.489837174156485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2NdTa2O8_relaxed.cif,-3.4924405,Ba2NdTa2O8,2.6153846153846154,1.8203322409537277
CrystalFlow-gen,formula_Ac5Zn3_relaxed.cif,0.00014673173,-6.027291484569926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac5Zn3_relaxed.cif,-0.12769222,Ac5Zn3,5.5,1.5811388300841898
CrystalFlow-gen,formula_BaSrEuWO6_relaxed.cif,0.99733996,-1.136314278201215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrEuWO6_relaxed.cif,-3.0109174,BaSrEuWO6,2.8,2.227105745132009
CrystalFlow-gen,formula_Be2N_relaxed.cif,0.99791133,-1.4938161816298978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be2N_relaxed.cif,-1.0905774,Be2N,4.0,1.4142135623730951
CrystalFlow-gen,formula_Al2F5_relaxed.cif,1.002273,-0.4547497181135804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2F5_relaxed.cif,-3.5531619,Al2F5,2.857142857142857,1.456862718169367
CrystalFlow-gen,formula_Al3Ge2Ru_relaxed.cif,1.0041519,-0.1390221608994545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Ge2Ru_relaxed.cif,-0.36113232,Al3Ge2Ru,6.666666666666667,2.357022603955158
CrystalFlow-gen,formula_Ba2(HO)5_relaxed.cif,0.99827373,-0.3568797704385872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2(HO)5_relaxed.cif,-2.0226965,Ba2(HO)5,2.3333333333333335,2.981423969999719
CrystalFlow-gen,formula_BMo_relaxed.cif,0.0001424998,-0.1086123304161967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BMo_relaxed.cif,-0.45128438,BMo,3.5,2.247220505424423
CrystalFlow-gen,formula_AgSnI4_relaxed.cif,-0.00051099807,-0.2026112243112849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgSnI4_relaxed.cif,-0.43752515,AgSnI4,2.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_Ba2PrPaO6_relaxed.cif,0.9700105,4.8670528941615863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2PrPaO6_relaxed.cif,-3.6647205,Ba2PrPaO6,3.4,1.7435595774162693
CrystalFlow-gen,formula_BaCu5_relaxed.cif,-0.000101748854,-1.0147769463106365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCu5_relaxed.cif,-0.06300303,BaCu5,9.0,4.123105625617661
CrystalFlow-gen,formula_Ba2BeP2H7_relaxed.cif,0.9983616,-0.0672628952542259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2BeP2H7_relaxed.cif,-0.49159873,Ba2BeP2H7,1.8333333333333333,1.4624940645653537
CrystalFlow-gen,formula_Al2CdSnS6_relaxed.cif,1.0011855,-0.2748776682059565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2CdSnS6_relaxed.cif,-1.0659003,Al2CdSnS6,2.2,1.16619037896906
CrystalFlow-gen,formula_Ba3Sb2Cl2O11_relaxed.cif,1.0008748,-0.5059178036354051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sb2Cl2O11_relaxed.cif,-1.91263,Ba3Sb2Cl2O11,2.111111111111111,1.6629588385661962
CrystalFlow-gen,formula_Ba2Y2IrO7_relaxed.cif,0.99713516,-0.0725649797263549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Y2IrO7_relaxed.cif,-2.9085727,Ba2Y2IrO7,2.4166666666666665,1.4409680388158819
CrystalFlow-gen,formula_BaTi(MoO4)2_relaxed.cif,0.99810755,-1.2453361845645925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTi(MoO4)2_relaxed.cif,-2.6334136,BaTi(MoO4)2,2.0,1.2909944487358056
CrystalFlow-gen,formula_BN3_relaxed.cif,0.99984765,-3.476147919111488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BN3_relaxed.cif,-0.46454346,BN3,2.0,1.0
CrystalFlow-gen,formula_AlCu_relaxed.cif,0.0014585629,-1.1724978504148277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCu_relaxed.cif,-0.18363053,AlCu,8.833333333333334,0.8975274678557508
CrystalFlow-gen,formula_Ac2AlRu_relaxed.cif,-0.0003615953,-0.0330307094382083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2AlRu_relaxed.cif,-0.3394472,Ac2AlRu,3.5,1.5
CrystalFlow-gen,formula_BaNbS3_relaxed.cif,0.0028095767,-0.6752537092398271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNbS3_relaxed.cif,-1.8524514,BaNbS3,4.8,3.919183588453085
CrystalFlow-gen,formula_B4Os5_relaxed.cif,-0.0016886443,-0.0364606059670149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B4Os5_relaxed.cif,-0.08833547,B4Os5,2.888888888888889,1.559518760846467
CrystalFlow-gen,formula_AgTe2_relaxed.cif,-0.00013948232,-0.7087207381652192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgTe2_relaxed.cif,-0.18785226,AgTe2,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_AlF5_relaxed.cif,1.0021967,-0.3305152502519757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlF5_relaxed.cif,-2.4329596,AlF5,2.0,1.8257418583505538
CrystalFlow-gen,formula_Ba2Na2HfF11_relaxed.cif,1.0011898,-1.8680996420731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Na2HfF11_relaxed.cif,-3.7834737,Ba2Na2HfF11,2.9375,2.3040385738958453
CrystalFlow-gen,formula_BaAg3S2_relaxed.cif,1.0008315,-0.9383125245323748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAg3S2_relaxed.cif,-0.8318658,BaAg3S2,3.3333333333333335,1.5986105077709065
CrystalFlow-gen,formula_AlFe11ReW_relaxed.cif,-0.00063546374,-1.1404782230719941e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlFe11ReW_relaxed.cif,-0.06779907,AlFe11ReW,7.428571428571429,0.6226998490772391
CrystalFlow-gen,formula_BaSr2LiCaPm(BiO6)2_relaxed.cif,0.9812832,-0.065208761832051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr2LiCaPm(BiO6)2_relaxed.cif,-2.3936672,BaSr2LiCaPm(BiO6)2,2.75,1.8674849396983098
CrystalFlow-gen,formula_Ba3Sr2YCl14_relaxed.cif,1.0029521,-0.2486393221546748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sr2YCl14_relaxed.cif,-2.8249862,Ba3Sr2YCl14,3.45,2.290742237791062
CrystalFlow-gen,formula_AlCo5Mo2_relaxed.cif,-0.00020032004,-0.0549500172110191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCo5Mo2_relaxed.cif,-0.15064482,AlCo5Mo2,11.625,0.4841229182759271
CrystalFlow-gen,formula_BaNaI4_relaxed.cif,0.99919116,-0.5041981868911933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNaI4_relaxed.cif,-1.6109781,BaNaI4,3.5,1.8929694486000912
CrystalFlow-gen,formula_BaNa(H2O)2_relaxed.cif,1.0006863,-29.55188768877011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNa(H2O)2_relaxed.cif,-1.3567892,BaNa(H2O)2,2.5,2.179449471770337
CrystalFlow-gen,formula_BaCa3Zr4O12_relaxed.cif,0.9992136,-0.2672536707760571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCa3Zr4O12_relaxed.cif,-3.60848,BaCa3Zr4O12,3.4,1.5620499351813308
CrystalFlow-gen,formula_BaPt2_relaxed.cif,-0.0014535785,-0.0442744691553386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPt2_relaxed.cif,-0.7282859,BaPt2,5.333333333333333,0.4714045207910317
CrystalFlow-gen,formula_Ac3Yb2Ce3_relaxed.cif,-0.001328811,-0.4874330520294406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac3Yb2Ce3_relaxed.cif,0.017532066,Ac3Yb2Ce3,5.125,3.3330729064933458
CrystalFlow-gen,formula_BaV3O8_relaxed.cif,1.0003959,-1.4432294640428645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaV3O8_relaxed.cif,-2.6149523,BaV3O8,2.0833333333333335,1.187317237397917
CrystalFlow-gen,formula_BaBe(PbO2)2_relaxed.cif,0.9976902,-0.456049947642912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaBe(PbO2)2_relaxed.cif,-2.1200337,BaBe(PbO2)2,2.375,1.3169567191065923
CrystalFlow-gen,formula_BaMg14B_relaxed.cif,0.00064132735,-0.5224300092803882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMg14B_relaxed.cif,-0.011526644,BaMg14B,6.25,3.913118960624632
CrystalFlow-gen,formula_Ba3LaNb2(CuO5)2_relaxed.cif,-0.00036774576,-0.7366281335906099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3LaNb2(CuO5)2_relaxed.cif,-2.7336056,Ba3LaNb2(CuO5)2,2.9444444444444446,1.9852853761339597
CrystalFlow-gen,formula_Ba2Sr2SnW2O13_relaxed.cif,0.99950397,-0.2296435059859209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Sr2SnW2O13_relaxed.cif,-2.2613685,Ba2Sr2SnW2O13,1.9,1.1357816691600546
CrystalFlow-gen,formula_BPb_relaxed.cif,0.0006503649,-7.704241211917831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BPb_relaxed.cif,1.0305257,BPb,4.0,0.0
CrystalFlow-gen,formula_Ba2SnW2O9_relaxed.cif,0.9989959,-0.6893477579634939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SnW2O9_relaxed.cif,-2.4970212,Ba2SnW2O9,2.5,1.7627089541790095
CrystalFlow-gen,formula_BaGd3Nb3BO12_relaxed.cif,1.0008762,-0.096340531655975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaGd3Nb3BO12_relaxed.cif,-3.2526565,BaGd3Nb3BO12,2.6,1.6552945357246849
CrystalFlow-gen,formula_Ag2Br5_relaxed.cif,0.9981204,-0.306803153665581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2Br5_relaxed.cif,-0.59871835,Ag2Br5,2.2857142857142856,0.4517539514526256
CrystalFlow-gen,formula_AgSn_relaxed.cif,0.00050295517,-0.2281976557787762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgSn_relaxed.cif,0.0154955685,AgSn,9.0,1.0
CrystalFlow-gen,formula_BaCO3_relaxed.cif,0.997615,-0.0866432193484785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCO3_relaxed.cif,-2.6824777,BaCO3,3.0,3.0983866769659336
CrystalFlow-gen,formula_AlBi_relaxed.cif,0.0018351339,-1.0512365993862225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlBi_relaxed.cif,0.16159254,AlBi,8.0,0.0
CrystalFlow-gen,formula_Al3Cu3O8_relaxed.cif,-0.00045403466,-0.1010760223543953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Cu3O8_relaxed.cif,-2.1358595,Al3Cu3O8,3.0714285714285716,0.7985957062499249
CrystalFlow-gen,formula_Ba3Ga2Bi(NF)2_relaxed.cif,1.0000622,-1.0084829239270623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ga2Bi(NF)2_relaxed.cif,-1.7129785,Ba3Ga2Bi(NF)2,3.1,1.8681541692269406
CrystalFlow-gen,formula_Ba3Ag3Te2SeO_relaxed.cif,0.007861529,-0.0469411678179478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ag3Te2SeO_relaxed.cif,-1.4304492,Ba3Ag3Te2SeO,2.4,1.8
CrystalFlow-gen,formula_Al6ZnRh_relaxed.cif,-0.00039857253,-0.0648661490138221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al6ZnRh_relaxed.cif,-0.36440107,Al6ZnRh,6.875,2.4717149916606487
CrystalFlow-gen,formula_BaSr4Zr(RuO6)2_relaxed.cif,0.99819684,-0.1172680559307425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr4Zr(RuO6)2_relaxed.cif,-2.5810053,BaSr4Zr(RuO6)2,2.6,1.9849433241279208
CrystalFlow-gen,formula_Al2OF2_relaxed.cif,1.0009538,-2.715360686691487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2OF2_relaxed.cif,-3.168683,Al2OF2,2.8,1.7204650534085253
CrystalFlow-gen,formula_Al2Cu2F7_relaxed.cif,1.0033915,-1.4893085466142515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Cu2F7_relaxed.cif,-2.8681095,Al2Cu2F7,2.0,1.2792042981336627
CrystalFlow-gen,formula_Ba2SrCe2BeO9_relaxed.cif,0.9889387,-1.3339048200312245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrCe2BeO9_relaxed.cif,-3.1268346,Ba2SrCe2BeO9,2.933333333333333,1.9821424996424675
CrystalFlow-gen,formula_Ba2SrCO6_relaxed.cif,0.9987558,-0.4504164589516804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrCO6_relaxed.cif,-2.4857388,Ba2SrCO6,2.5,1.5652475842498528
CrystalFlow-gen,formula_Ba2(NF)5_relaxed.cif,1.0006377,-1.4296826338491655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2(NF)5_relaxed.cif,-2.087417,Ba2(NF)5,2.5,1.4433756729740645
CrystalFlow-gen,formula_BaCaNb2SeO5_relaxed.cif,0.99934125,-0.1807760139936499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCaNb2SeO5_relaxed.cif,-2.7313764,BaCaNb2SeO5,2.2,1.32664991614216
CrystalFlow-gen,formula_BaSrCa2PrBi(SbO6)2_relaxed.cif,1.0002451,-0.5249030732087141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrCa2PrBi(SbO6)2_relaxed.cif,-2.6337082,BaSrCa2PrBi(SbO6)2,2.7,1.8193405398660252
CrystalFlow-gen,formula_Al2Sb3O11_relaxed.cif,1.0008243,-2.328808254523547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Sb3O11_relaxed.cif,-1.8718243,Al2Sb3O11,2.5,1.224744871391589
CrystalFlow-gen,formula_BaI3_relaxed.cif,1.00032,-0.1772817768153978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaI3_relaxed.cif,-1.6111765,BaI3,3.25,1.75
CrystalFlow-gen,formula_BaSi6Pd5_relaxed.cif,0.0014267303,-0.0119224945381925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSi6Pd5_relaxed.cif,-0.56158257,BaSi6Pd5,5.333333333333333,1.6499158227686113
CrystalFlow-gen,formula_Ac2ScO7_relaxed.cif,0.99999547,-0.7251542123445665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2ScO7_relaxed.cif,-2.558748,Ac2ScO7,2.2,1.8330302779823358
CrystalFlow-gen,formula_Ag6Mo2Se7_relaxed.cif,0.99811435,-0.1061726811246708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag6Mo2Se7_relaxed.cif,-0.4188673,Ag6Mo2Se7,3.1333333333333333,1.14697670227235
CrystalFlow-gen,formula_BaLa2NbNiO7_relaxed.cif,0.9979806,-0.2473988269073612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLa2NbNiO7_relaxed.cif,-3.0833857,BaLa2NbNiO7,2.5833333333333335,1.9346977943739831
CrystalFlow-gen,formula_AcCoCl6_relaxed.cif,1.0019999,-0.4168695203444633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcCoCl6_relaxed.cif,-1.9814389,AcCoCl6,2.375,1.996089927833914
CrystalFlow-gen,formula_Ba3P2Rh3N4_relaxed.cif,-0.0012431666,-0.0665512081422264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3P2Rh3N4_relaxed.cif,-0.70471776,Ba3P2Rh3N4,2.0833333333333335,0.8620067027323834
CrystalFlow-gen,formula_Ag2CO3_relaxed.cif,0.99907553,-0.3451229364520761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2CO3_relaxed.cif,-1.1000204,Ag2CO3,2.0,1.0
CrystalFlow-gen,formula_Al5(SiO4)3_relaxed.cif,1.00027,-0.2635792260438265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al5(SiO4)3_relaxed.cif,-3.1166313,Al5(SiO4)3,2.55,1.2439855304624727
CrystalFlow-gen,formula_BaTb3NbO10_relaxed.cif,0.9982382,-0.2752423948395267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTb3NbO10_relaxed.cif,-3.0174387,BaTb3NbO10,2.4,1.3564659966250538
CrystalFlow-gen,formula_Ba4InCu3O10_relaxed.cif,0.33010045,-0.7132464340824339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4InCu3O10_relaxed.cif,-1.9353373,Ba4InCu3O10,2.888888888888889,1.9404721329525534
CrystalFlow-gen,formula_BaCu2O3_relaxed.cif,-0.0010188967,-0.23512562622781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCu2O3_relaxed.cif,-1.6924165,BaCu2O3,3.0,1.4142135623730951
CrystalFlow-gen,formula_AgPd_relaxed.cif,-4.0352345e-05,-6.316033536744121e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgPd_relaxed.cif,-0.010305509,AgPd,12.0,0.0
CrystalFlow-gen,formula_B4Rh5_relaxed.cif,-0.000992123,-0.2560385612364911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B4Rh5_relaxed.cif,-0.32489598,B4Rh5,2.888888888888889,1.559518760846467
CrystalFlow-gen,formula_BaTh2W2C11_relaxed.cif,0.00054422393,-0.0862249572229611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTh2W2C11_relaxed.cif,-0.11954561,BaTh2W2C11,2.125,1.2183492931011204
CrystalFlow-gen,formula_Ba2ZrUTiFe14Co_relaxed.cif,-0.000886444,-0.0192405205673874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2ZrUTiFe14Co_relaxed.cif,0.18509492,Ba2ZrUTiFe14Co,4.0,1.2649110640673518
CrystalFlow-gen,formula_Ba5Tm2TaO10_relaxed.cif,0.9996042,-0.0551883694302347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5Tm2TaO10_relaxed.cif,-3.3676994,Ba5Tm2TaO10,2.2777777777777777,1.5565473029024335
CrystalFlow-gen,formula_BaFeSiSnO6_relaxed.cif,1.000376,-0.2441712832780613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaFeSiSnO6_relaxed.cif,-2.5170994,BaFeSiSnO6,2.5,1.466287829861518
CrystalFlow-gen,formula_BRh3C4_relaxed.cif,0.0004970655,-0.0505539370256231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BRh3C4_relaxed.cif,0.39127758,BRh3C4,2.875,1.4523687548277813
CrystalFlow-gen,formula_BaGa3Os_relaxed.cif,-0.0014712512,-6.792773662915927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaGa3Os_relaxed.cif,-0.3426165,BaGa3Os,5.4,3.1368774282716245
CrystalFlow-gen,formula_AcZnCd2_relaxed.cif,-0.00068565086,-8.206571145410009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcZnCd2_relaxed.cif,-0.31145,AcZnCd2,5.0,4.123105625617661
CrystalFlow-gen,formula_Al2CrH4O9_relaxed.cif,0.99839354,-0.8629133839638573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2CrH4O9_relaxed.cif,-1.8312567,Al2CrH4O9,1.75,1.14564392373896
CrystalFlow-gen,formula_Ba6P5Pd7_relaxed.cif,0.0006180927,-0.0342674109842609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba6P5Pd7_relaxed.cif,-0.88673246,Ba6P5Pd7,3.4444444444444446,1.892154040658489
CrystalFlow-gen,formula_Ba3LiPb2(CO6)2_relaxed.cif,0.99910307,-0.3134033511231877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3LiPb2(CO6)2_relaxed.cif,-1.9879507,Ba3LiPb2(CO6)2,2.2,2.15870331449229
CrystalFlow-gen,formula_Ba2Ge5CN8_relaxed.cif,1.0002843,-1.0550116562097798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Ge5CN8_relaxed.cif,-0.33646595,Ba2Ge5CN8,2.375,0.9270248108869579
CrystalFlow-gen,formula_Ba3SbN2_relaxed.cif,1.0009412,-0.0371445568488782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3SbN2_relaxed.cif,-0.80890405,Ba3SbN2,2.5555555555555554,1.3833221775543036
CrystalFlow-gen,formula_As2AuI8Cl3_relaxed.cif,0.99894977,-0.0725001799143965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As2AuI8Cl3_relaxed.cif,-0.628012,As2AuI8Cl3,1.3571428571428572,0.8112726208286103
CrystalFlow-gen,formula_Be13Cr_relaxed.cif,-0.002467163,-0.0371058533682278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be13Cr_relaxed.cif,-0.057844773,Be13Cr,11.642857142857142,0.6102859818083951
CrystalFlow-gen,formula_Al4H5O9_relaxed.cif,0.999333,-6.437217412304128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al4H5O9_relaxed.cif,-2.449486,Al4H5O9,2.111111111111111,1.9688939051854832
CrystalFlow-gen,formula_Ba2SrPr2Nd2SbO12_relaxed.cif,1.0006598,-0.0612200404087603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrPr2Nd2SbO12_relaxed.cif,-3.1539474,Ba2SrPr2Nd2SbO12,2.65,1.4239030865898141
CrystalFlow-gen,formula_BaY2Mg5_relaxed.cif,-0.00060232356,-0.0285753250855591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaY2Mg5_relaxed.cif,-0.028269827,BaY2Mg5,11.0,1.6583123951777
CrystalFlow-gen,formula_Ba2Li5Sn2O9_relaxed.cif,0.9986044,-0.1172738243374478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Li5Sn2O9_relaxed.cif,-2.2941835,Ba2Li5Sn2O9,3.1666666666666665,1.674979270186815
CrystalFlow-gen,formula_Ba3Sn2N2F11_relaxed.cif,0.99877024,-0.613278598324065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sn2N2F11_relaxed.cif,-2.7885501,Ba3Sn2N2F11,2.0555555555555554,1.4709113660970807
CrystalFlow-gen,formula_BaNa2SbCl6_relaxed.cif,1.0012958,-0.0824905707659888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNa2SbCl6_relaxed.cif,-2.0532074,BaNa2SbCl6,3.4,1.42828568570857
CrystalFlow-gen,formula_Ba5SrSb8_relaxed.cif,1.0021979,-0.0146754970827936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5SrSb8_relaxed.cif,-0.97782767,Ba5SrSb8,3.357142857142857,2.091040166900635
CrystalFlow-gen,formula_BaAl2H7_relaxed.cif,0.998798,-0.0770650955655036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAl2H7_relaxed.cif,-0.35874963,BaAl2H7,2.0,2.0976176963403033
CrystalFlow-gen,formula_BaTlNF6_relaxed.cif,-0.00042247772,-0.4673891305626346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTlNF6_relaxed.cif,-2.1284592,BaTlNF6,2.2222222222222223,1.8121673811444545
CrystalFlow-gen,formula_Ba2SrCa2Br_relaxed.cif,-0.0013351142,-0.1886664394034696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrCa2Br_relaxed.cif,-0.5435297,Ba2SrCa2Br,3.3333333333333335,2.6874192494328497
CrystalFlow-gen,formula_Al3Ge2_relaxed.cif,0.00055389106,-1.7334791950691055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Ge2_relaxed.cif,0.052722067,Al3Ge2,6.8,0.39999999999999997
CrystalFlow-gen,formula_BaPrTi3Fe(BiO6)2_relaxed.cif,0.99959123,-0.1854695261588591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPrTi3Fe(BiO6)2_relaxed.cif,-2.774426,BaPrTi3Fe(BiO6)2,2.3,1.3453624047073711
CrystalFlow-gen,formula_AgCl_relaxed.cif,1.0009403,-0.3349603458753591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgCl_relaxed.cif,-0.6650076,AgCl,4.0,0.0
CrystalFlow-gen,formula_Al7InO12_relaxed.cif,1.0003154,-1.0340990453827092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al7InO12_relaxed.cif,-3.1025205,Al7InO12,3.05,0.9733961166965893
CrystalFlow-gen,formula_BaRh5O8_relaxed.cif,-0.0048990436,-0.0245177800137246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaRh5O8_relaxed.cif,-1.3335702,BaRh5O8,3.2142857142857144,1.0809104250301111
CrystalFlow-gen,formula_Ba3SrF10_relaxed.cif,1.0020663,-0.508740713682905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3SrF10_relaxed.cif,-3.631297,Ba3SrF10,3.9285714285714284,2.433817862485831
CrystalFlow-gen,formula_AlVCu4_relaxed.cif,6.570667e-05,-0.9006131624991065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlVCu4_relaxed.cif,-0.09444979,AlVCu4,8.0,0.0
CrystalFlow-gen,formula_Ba3H4S2N3O2_relaxed.cif,0.99921536,-0.0967221170379631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3H4S2N3O2_relaxed.cif,-1.0118526,Ba3H4S2N3O2,1.3571428571428572,0.8112726208286103
CrystalFlow-gen,formula_Ba2EuZrIn2MoO12_relaxed.cif,0.18953784,-0.2171902623090907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2EuZrIn2MoO12_relaxed.cif,-2.6069567,Ba2EuZrIn2MoO12,2.5789473684210527,1.3500795093032274
CrystalFlow-gen,formula_AgH5O4_relaxed.cif,0.0008904077,-1.58785027339504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgH5O4_relaxed.cif,-1.1180978,AgH5O4,1.5,0.9219544457292888
CrystalFlow-gen,formula_BaIn_relaxed.cif,-0.00076618046,-0.3694888327796371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaIn_relaxed.cif,-0.40984073,BaIn,8.0,0.0
CrystalFlow-gen,formula_Ba3Rh7_relaxed.cif,-0.0018167421,-0.0214864939970079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Rh7_relaxed.cif,-0.18859181,Ba3Rh7,5.2,0.9797958971132713
CrystalFlow-gen,formula_Ba(TlZn)2_relaxed.cif,-0.0016442612,-0.0355307748137848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba(TlZn)2_relaxed.cif,-0.24637492,Ba(TlZn)2,6.8,4.621688003316537
CrystalFlow-gen,formula_BaZnF5_relaxed.cif,1.0019199,-1.4169293284223076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaZnF5_relaxed.cif,-3.0148919,BaZnF5,3.142857142857143,3.757984696561687
CrystalFlow-gen,formula_Ba2Nb2VCr2O13_relaxed.cif,0.999526,-0.8178800399114043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Nb2VCr2O13_relaxed.cif,-2.5350006,Ba2Nb2VCr2O13,2.3,1.2288205727444506
CrystalFlow-gen,formula_AlTl2ZnS3_relaxed.cif,0.9997418,-0.4952461846267026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlTl2ZnS3_relaxed.cif,-1.0314442,AlTl2ZnS3,2.2857142857142856,0.880630571852711
CrystalFlow-gen,formula_Ba3Li(PbO3)4_relaxed.cif,0.9996666,-0.0427614521599632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Li(PbO3)4_relaxed.cif,-1.9159888,Ba3Li(PbO3)4,3.0,1.7888543819998317
CrystalFlow-gen,formula_Ba4LaI9_relaxed.cif,1.001454,-0.3882195229399132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4LaI9_relaxed.cif,-1.6097317,Ba4LaI9,3.0714285714285716,1.3868919884962572
CrystalFlow-gen,formula_Ag2B2Se3S_relaxed.cif,0.9991517,-0.1621915771535454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2B2Se3S_relaxed.cif,-0.3945933,Ag2B2Se3S,1.875,0.7806247497997998
CrystalFlow-gen,formula_Ag4AuO3_relaxed.cif,-0.0027647987,-2.714963802513229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag4AuO3_relaxed.cif,-0.2962711,Ag4AuO3,3.25,1.6393596310755
CrystalFlow-gen,formula_AcPmInHg_relaxed.cif,-0.0014763251,-5.1570024987179127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcPmInHg_relaxed.cif,-0.46734732,AcPmInHg,8.0,0.0
CrystalFlow-gen,formula_Ba3UO6_relaxed.cif,1.0004071,-1.5042822779185157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3UO6_relaxed.cif,-3.4466715,Ba3UO6,2.8,2.227105745132009
CrystalFlow-gen,formula_BaNaSmNbO6_relaxed.cif,0.999887,-0.0690681062003824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNaSmNbO6_relaxed.cif,-3.0939991,BaNaSmNbO6,2.7,2.147091055358389
CrystalFlow-gen,formula_Ba3Ga2O7_relaxed.cif,0.998127,-1.0075276703906348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ga2O7_relaxed.cif,-2.3436852,Ba3Ga2O7,3.4166666666666665,2.3258809561588105
CrystalFlow-gen,formula_BaGe_relaxed.cif,-0.00012634322,-1.0453338723552508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaGe_relaxed.cif,-0.50241673,BaGe,5.5,4.5
CrystalFlow-gen,formula_AcSm2Fe_relaxed.cif,-0.0009425767,-0.377675085437756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcSm2Fe_relaxed.cif,0.047214493,AcSm2Fe,2.5,0.8660254037844386
CrystalFlow-gen,formula_BaMgFe2CuO7_relaxed.cif,0.0013168827,-0.0878147280424392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMgFe2CuO7_relaxed.cif,-1.8304423,BaMgFe2CuO7,2.6666666666666665,2.0949675149960894
CrystalFlow-gen,formula_Al2FeSe4N_relaxed.cif,-0.0007711202,-0.6495176672579571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2FeSe4N_relaxed.cif,-0.5827496,Al2FeSe4N,2.375,1.2183492931011204
CrystalFlow-gen,formula_B2(HO)7_relaxed.cif,0.99787176,-0.4875767815030621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B2(HO)7_relaxed.cif,-1.786412,B2(HO)7,1.3125,0.6817945071647321
CrystalFlow-gen,formula_AlGa5P9Br_relaxed.cif,0.99906504,-0.0378984778581867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlGa5P9Br_relaxed.cif,-0.27409285,AlGa5P9Br,2.9375,1.1439378261076953
CrystalFlow-gen,formula_Ba2MnCuO4_relaxed.cif,-0.0010689534,-1.0933673956659496e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2MnCuO4_relaxed.cif,-2.2826033,Ba2MnCuO4,3.5,2.7386127875258306
CrystalFlow-gen,formula_Ba2Li2SbO5_relaxed.cif,0.99789333,-5.729879909439222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Li2SbO5_relaxed.cif,-2.463648,Ba2Li2SbO5,3.1,1.3
CrystalFlow-gen,formula_Ba3Hf2Nb3O12_relaxed.cif,0.0037099048,-0.1142215285394153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Hf2Nb3O12_relaxed.cif,-3.2242546,Ba3Hf2Nb3O12,2.85,1.2359207094308275
CrystalFlow-gen,formula_BaZrO3_relaxed.cif,0.9986677,-3.992688429821105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaZrO3_relaxed.cif,-3.3076844,BaZrO3,2.8,1.32664991614216
CrystalFlow-gen,formula_Ba3Ti5O12_relaxed.cif,0.0011675768,-0.4363317808421668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ti5O12_relaxed.cif,-3.4203963,Ba3Ti5O12,2.65,1.6815171720800235
CrystalFlow-gen,formula_Ac3Al2Ga3Ge_relaxed.cif,0.00044192,-0.0092555983206951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac3Al2Ga3Ge_relaxed.cif,-0.5502542,Ac3Al2Ga3Ge,5.222222222222222,2.973130702279923
CrystalFlow-gen,formula_Ag3GeAs4_relaxed.cif,0.0004906878,-0.2093273462451662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3GeAs4_relaxed.cif,0.10568002,Ag3GeAs4,4.75,0.4330127018922193
CrystalFlow-gen,formula_BaSrLi2Sn3B2I5BrN3_relaxed.cif,0.9996344,-0.0838211490539239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrLi2Sn3B2I5BrN3_relaxed.cif,-1.0299424,BaSrLi2Sn3B2I5BrN3,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_AcYbMg2_relaxed.cif,0.00035631284,-9.851492612181378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcYbMg2_relaxed.cif,-0.07961489,AcYbMg2,8.0,0.0
CrystalFlow-gen,formula_Ba3MnNbMo2O13_relaxed.cif,0.999562,-0.9568105201244153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3MnNbMo2O13_relaxed.cif,-2.6312528,Ba3MnNbMo2O13,2.4,1.4966629547095764
CrystalFlow-gen,formula_Ba3Ni(Sn4Pt)2_relaxed.cif,0.0008862503,-7.512515870239631e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ni(Sn4Pt)2_relaxed.cif,-0.60783553,Ba3Ni(Sn4Pt)2,3.642857142857143,2.688790032102673
CrystalFlow-gen,formula_Ba2Ca2Fe3OsO10_relaxed.cif,0.002788201,-0.4675234603796599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Ca2Fe3OsO10_relaxed.cif,-2.277311,Ba2Ca2Fe3OsO10,2.4444444444444446,1.3425606637327303
CrystalFlow-gen,formula_BaAgTe2_relaxed.cif,0.0010886043,-0.861428182057851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAgTe2_relaxed.cif,-1.1208211,BaAgTe2,4.0,1.5811388300841898
CrystalFlow-gen,formula_AcYbAgPb_relaxed.cif,-0.00021881238,-5.703229382404633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcYbAgPb_relaxed.cif,-0.48769593,AcYbAgPb,8.0,0.0
CrystalFlow-gen,formula_Ba2ZnCdGeAu_relaxed.cif,-0.0006081015,-0.3075800060744681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2ZnCdGeAu_relaxed.cif,-0.5292045,Ba2ZnCdGeAu,4.666666666666667,3.0912061651652345
CrystalFlow-gen,formula_AgTe3RhSe_relaxed.cif,-0.0011181794,-0.4044375321747807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgTe3RhSe_relaxed.cif,-0.43742883,AgTe3RhSe,4.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_Ba4W2O9_relaxed.cif,0.99899113,-1.7132838618877722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4W2O9_relaxed.cif,-2.6509893,Ba4W2O9,2.2666666666666666,1.3888444437333105
CrystalFlow-gen,formula_AlV6O_relaxed.cif,-0.0021897256,-0.1409631874258394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlV6O_relaxed.cif,-0.5672442,AlV6O,3.5,3.0413812651491097
CrystalFlow-gen,formula_Ba5Pb3Br_relaxed.cif,1.0100057,-0.0042756217885681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5Pb3Br_relaxed.cif,-0.868449,Ba5Pb3Br,4.555555555555555,1.640535895581489
CrystalFlow-gen,formula_BaCa11_relaxed.cif,-0.0027396306,-7.0009677031489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCa11_relaxed.cif,0.049250156,BaCa11,12.0,0.0
CrystalFlow-gen,formula_AcMg3_relaxed.cif,0.00019267201,-8.357944643283783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcMg3_relaxed.cif,-0.051862985,AcMg3,8.0,0.0
CrystalFlow-gen,formula_As3W2O9_relaxed.cif,0.9974879,-0.7226339146592622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As3W2O9_relaxed.cif,-1.7021384,As3W2O9,2.2857142857142856,0.9583148474999098
CrystalFlow-gen,formula_Ba3Li5GaS9_relaxed.cif,1.0003507,-0.0384636390711008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Li5GaS9_relaxed.cif,-1.6166474,Ba3Li5GaS9,3.3333333333333335,1.563471919941143
CrystalFlow-gen,formula_Ba3Zr2Mo2O13_relaxed.cif,0.9988674,-0.6532605794818794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Zr2Mo2O13_relaxed.cif,-2.8201067,Ba3Zr2Mo2O13,2.25,1.3369741957120937
CrystalFlow-gen,formula_Ba3Mg2Ta2O9_relaxed.cif,0.9993707,-0.0615740606171232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Mg2Ta2O9_relaxed.cif,-3.1378617,Ba3Mg2Ta2O9,2.25,1.14564392373896
CrystalFlow-gen,formula_Ba2Li2Ce3O9_relaxed.cif,0.9990982,-0.6455563570752846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Li2Ce3O9_relaxed.cif,-3.2633307,Ba2Li2Ce3O9,2.75,1.75
CrystalFlow-gen,formula_Ba4SnO4_relaxed.cif,0.99862134,-0.564159604857546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4SnO4_relaxed.cif,-2.4107993,Ba4SnO4,2.7777777777777777,1.314684396244359
CrystalFlow-gen,formula_BaLaFe3Ni2O11_relaxed.cif,0.9989766,-0.0572404363993859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLaFe3Ni2O11_relaxed.cif,-1.7808701,BaLaFe3Ni2O11,2.611111111111111,1.2082535094961968
CrystalFlow-gen,formula_Al5Bi_relaxed.cif,0.0009633675,-0.4824312984824738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al5Bi_relaxed.cif,0.12948659,Al5Bi,6.0,0.5773502691896257
CrystalFlow-gen,formula_Ag5AuSe6_relaxed.cif,0.99962246,-0.0447104385275817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag5AuSe6_relaxed.cif,-0.20453703,Ag5AuSe6,2.8333333333333335,1.0671873729054746
CrystalFlow-gen,formula_Ba2As4Pd3_relaxed.cif,-0.00086777285,-0.0335212337648839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2As4Pd3_relaxed.cif,-0.7312527,Ba2As4Pd3,4.666666666666667,2.9059326290271157
CrystalFlow-gen,formula_BaGa2O3_relaxed.cif,0.99946785,-0.0921616836888525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaGa2O3_relaxed.cif,-2.3787045,BaGa2O3,2.6666666666666665,1.1055415967851334
CrystalFlow-gen,formula_Ba3ScW3N4O9_relaxed.cif,0.9988667,-1.5949762786121364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3ScW3N4O9_relaxed.cif,-2.0335746,Ba3ScW3N4O9,2.55,1.6874537030686203
CrystalFlow-gen,formula_BaCrSe2_relaxed.cif,0.0024667084,-0.108621003791086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCrSe2_relaxed.cif,-1.2703786,BaCrSe2,4.25,2.8613807855648994
CrystalFlow-gen,formula_Ba3In5Ge8_relaxed.cif,0.0003675446,-0.0075418555351975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3In5Ge8_relaxed.cif,-0.24878338,Ba3In5Ge8,3.875,1.3635890143294642
CrystalFlow-gen,formula_AgHg3O4_relaxed.cif,-0.0020147935,-6.043840442615167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgHg3O4_relaxed.cif,-0.519098,AgHg3O4,2.5,0.7071067811865476
CrystalFlow-gen,formula_AlHg7(ClO3)2_relaxed.cif,1.0013213,-0.0586851735702874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlHg7(ClO3)2_relaxed.cif,-0.98887265,AlHg7(ClO3)2,1.875,0.7806247497997998
CrystalFlow-gen,formula_Al3Fe_relaxed.cif,3.9465725e-05,-8.522588081234545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Fe_relaxed.cif,-0.25988352,Al3Fe,8.416666666666666,1.6562172428626494
CrystalFlow-gen,formula_Ba3Tl2VO2_relaxed.cif,-0.0005010776,-0.8872249111012738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Tl2VO2_relaxed.cif,-1.4424498,Ba3Tl2VO2,2.875,1.5360257159305635
CrystalFlow-gen,formula_BaCo4Cu3O11_relaxed.cif,-0.0010839924,-0.0707230991249096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCo4Cu3O11_relaxed.cif,-1.3008333,BaCo4Cu3O11,3.3684210526315788,1.3459696686888867
CrystalFlow-gen,formula_Ba3La(PdSe)5_relaxed.cif,1.001499,-0.2471904624844445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3La(PdSe)5_relaxed.cif,-1.3658615,Ba3La(PdSe)5,3.2142857142857144,1.8965597210502503
CrystalFlow-gen,formula_Al2AgCl7_relaxed.cif,1.001224,-0.2197687275550564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2AgCl7_relaxed.cif,-1.7480831,Al2AgCl7,1.8,0.9797958971132713
CrystalFlow-gen,formula_Ag3Bi3PbSe9_relaxed.cif,0.9971045,-0.3923357238223441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Bi3PbSe9_relaxed.cif,-0.36306733,Ag3Bi3PbSe9,2.6875,1.1575161985907585
CrystalFlow-gen,formula_Ba2SrY2O5_relaxed.cif,1.0005308,-0.07598990244311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrY2O5_relaxed.cif,-3.1537783,Ba2SrY2O5,2.8,1.32664991614216
CrystalFlow-gen,formula_AlS9_relaxed.cif,1.0012959,-0.257538866152698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlS9_relaxed.cif,-0.66083455,AlS9,2.0,0.7745966692414834
CrystalFlow-gen,formula_Ba2H11O7_relaxed.cif,0.9988184,-0.8292842564766925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2H11O7_relaxed.cif,-1.6822098,Ba2H11O7,1.75,1.8131464364468746
CrystalFlow-gen,formula_Ba3Tl2Fe2Cu2O9_relaxed.cif,-0.0009358078,-0.1658325740821224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Tl2Fe2Cu2O9_relaxed.cif,-1.7852181,Ba3Tl2Fe2Cu2O9,2.611111111111111,1.2969575033254168
CrystalFlow-gen,formula_BaMgAl2(B2O5)2_relaxed.cif,1.0005054,-0.1787580288758445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMgAl2(B2O5)2_relaxed.cif,-3.0481882,BaMgAl2(B2O5)2,2.1666666666666665,1.118033988749895
CrystalFlow-gen,formula_Ba2CaNi2(SeO2)3_relaxed.cif,0.9992355,-0.1742577175848396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CaNi2(SeO2)3_relaxed.cif,-1.7146649,Ba2CaNi2(SeO2)3,2.0714285714285716,1.0326308782000686
CrystalFlow-gen,formula_Ba(SnO2)3_relaxed.cif,0.9979671,-1.889421903045034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba(SnO2)3_relaxed.cif,-2.1176684,Ba(SnO2)3,2.7,1.4866068747318506
CrystalFlow-gen,formula_Ba8Mg3Al2Si7_relaxed.cif,-0.0015795901,-0.0052846164835843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba8Mg3Al2Si7_relaxed.cif,-0.34930348,Ba8Mg3Al2Si7,2.75,1.5124483462254175
CrystalFlow-gen,formula_BaCuH3IO3_relaxed.cif,0.02187917,-0.1411770417365348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCuH3IO3_relaxed.cif,-1.3827099,BaCuH3IO3,2.0,2.0548046676563256
CrystalFlow-gen,formula_BaSmCrHgO4_relaxed.cif,0.9992838,-4.767043298914242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSmCrHgO4_relaxed.cif,-2.3632765,BaSmCrHgO4,3.5,1.5
CrystalFlow-gen,formula_BaTa3Bi3O13_relaxed.cif,0.99936783,-0.8355524965066775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTa3Bi3O13_relaxed.cif,-2.6085641,BaTa3Bi3O13,2.3,1.3076696830622023
CrystalFlow-gen,formula_BPO3_relaxed.cif,1.0000598,-0.6411960158451869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BPO3_relaxed.cif,-2.2999673,BPO3,2.1333333333333333,0.7180219742846006
CrystalFlow-gen,formula_Ba2Li4(AuBr2)3_relaxed.cif,0.99917173,-0.0423193542606677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Li4(AuBr2)3_relaxed.cif,-1.4775877,Ba2Li4(AuBr2)3,3.3333333333333335,1.9888578520235063
CrystalFlow-gen,formula_Al2V5Fe_relaxed.cif,-0.0011660643,-0.2922441282913159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2V5Fe_relaxed.cif,-0.22605306,Al2V5Fe,4.875,2.6190408549696205
CrystalFlow-gen,formula_Ba2Au3Br_relaxed.cif,0.0019279756,-0.604733412498411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Au3Br_relaxed.cif,-1.1939645,Ba2Au3Br,4.0,2.160246899469287
CrystalFlow-gen,formula_Al2CdPN_relaxed.cif,0.0024061017,-1.4383093531419078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2CdPN_relaxed.cif,-0.44111708,Al2CdPN,3.6,1.2000000000000002
CrystalFlow-gen,formula_BaCa2Ge4O11_relaxed.cif,0.99972844,-0.1922637500165106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCa2Ge4O11_relaxed.cif,-2.3733284,BaCa2Ge4O11,2.611111111111111,1.704206850019774
CrystalFlow-gen,formula_BaSrHfSbO6_relaxed.cif,-0.0022389628,-14.244388821662794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrHfSbO6_relaxed.cif,-3.1229053,BaSrHfSbO6,3.4,1.7435595774162693
CrystalFlow-gen,formula_Ba2TeCO6_relaxed.cif,1.0000578,-0.9898923165128368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TeCO6_relaxed.cif,-2.4637458,Ba2TeCO6,2.3,1.8466185312619385
CrystalFlow-gen,formula_Ba2SrP5N5O3F4_relaxed.cif,1.0010519,-0.6469660533223573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrP5N5O3F4_relaxed.cif,-2.11875,Ba2SrP5N5O3F4,1.6,0.7999999999999999
CrystalFlow-gen,formula_Ba2LuZnNi2(BiO6)2_relaxed.cif,0.99738216,-0.1418025519540227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LuZnNi2(BiO6)2_relaxed.cif,-1.8317572,Ba2LuZnNi2(BiO6)2,2.75,1.6695807857064
CrystalFlow-gen,formula_Be2Cu_relaxed.cif,-0.0004275553,2.016869056649748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be2Cu_relaxed.cif,-0.13137874,Be2Cu,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Ba3Sm2(NiO4)3_relaxed.cif,0.99867857,-0.990982703731475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sm2(NiO4)3_relaxed.cif,-2.121842,Ba3Sm2(NiO4)3,2.75,1.9716744153130354
CrystalFlow-gen,formula_Al2Cr3O5_relaxed.cif,0.026008058,-0.0476893858086319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Cr3O5_relaxed.cif,-2.3092768,Al2Cr3O5,2.75,1.0897247358851685
CrystalFlow-gen,formula_Ba5Sn9_relaxed.cif,0.0010698959,-0.0145907020473189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5Sn9_relaxed.cif,-0.60426325,Ba5Sn9,4.785714285714286,2.0416579897080647
CrystalFlow-gen,formula_Ba2Sr2LaCu3PbO11_relaxed.cif,-0.0020425841,-1.3783439012274004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Sr2LaCu3PbO11_relaxed.cif,-2.1592424,Ba2Sr2LaCu3PbO11,2.7,2.4103941586387903
CrystalFlow-gen,formula_Ba2YRh5O12_relaxed.cif,1.0024306,-0.0371079444149011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YRh5O12_relaxed.cif,-1.8227161,Ba2YRh5O12,3.6,1.6248076809271923
CrystalFlow-gen,formula_Ba4Al5Si3_relaxed.cif,0.000638403,-0.0155992567159536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Al5Si3_relaxed.cif,-0.29584336,Ba4Al5Si3,5.416666666666667,2.1778557242286634
CrystalFlow-gen,formula_Ba2Fe4PbO7_relaxed.cif,0.99761546,-0.5810074589938451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Fe4PbO7_relaxed.cif,-1.855264,Ba2Fe4PbO7,2.9285714285714284,1.0326308782000686
CrystalFlow-gen,formula_AlCd4Ag3_relaxed.cif,-0.0009999946,-0.3744029796430087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCd4Ag3_relaxed.cif,-0.008251622,AlCd4Ag3,12.0,0.0
CrystalFlow-gen,formula_Ag2SnF8_relaxed.cif,1.0018158,-0.2368152458105369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2SnF8_relaxed.cif,-2.0110555,Ag2SnF8,2.3636363636363638,1.4316377952748747
CrystalFlow-gen,formula_BaMgVO4_relaxed.cif,0.99931645,-0.5494539440174467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMgVO4_relaxed.cif,-2.7463586,BaMgVO4,2.5,1.2392393980641052
CrystalFlow-gen,formula_AuBr2_relaxed.cif,0.9972787,-1.4561307036238835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AuBr2_relaxed.cif,-0.49216768,AuBr2,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Au5Se_relaxed.cif,0.00034224242,-0.9986698986870078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Au5Se_relaxed.cif,0.11131677,Au5Se,8.666666666666666,1.4907119849998598
CrystalFlow-gen,formula_Al10Co3_relaxed.cif,0.00019641966,-0.0394829814841219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al10Co3_relaxed.cif,-0.37102973,Al10Co3,4.3076923076923075,2.2320950966995246
CrystalFlow-gen,formula_BaPr3Cu2(Si2Ag)2_relaxed.cif,0.00014695525,-0.0461380352839055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPr3Cu2(Si2Ag)2_relaxed.cif,-0.45871878,BaPr3Cu2(Si2Ag)2,4.833333333333333,1.51840559652405
CrystalFlow-gen,formula_BaGaAg3O4_relaxed.cif,1.0003626,-0.5771232859361659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaGaAg3O4_relaxed.cif,-1.4372058,BaGaAg3O4,2.388888888888889,1.2533904636309419
CrystalFlow-gen,formula_Al9Cr4Ge5_relaxed.cif,-0.00015749037,-0.0452719875170513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al9Cr4Ge5_relaxed.cif,-0.12021808,Al9Cr4Ge5,7.111111111111111,1.8223577185396362
CrystalFlow-gen,formula_Ba2TlBi_relaxed.cif,-0.00091198087,-0.0272214300486439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TlBi_relaxed.cif,-0.7776865,Ba2TlBi,4.0,1.224744871391589
CrystalFlow-gen,formula_Ba2LaAl2B2O13_relaxed.cif,1.0006886,-0.2810434854415479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LaAl2B2O13_relaxed.cif,-2.6293166,Ba2LaAl2B2O13,2.05,1.3592277219068185
CrystalFlow-gen,formula_Ba2C2O5_relaxed.cif,0.99960506,-0.6138262718189417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2C2O5_relaxed.cif,-2.4105694,Ba2C2O5,2.3333333333333335,1.7950549357115013
CrystalFlow-gen,formula_BaCd(BrCl)2_relaxed.cif,1.0001174,-0.3928311032805648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCd(BrCl)2_relaxed.cif,-2.0274425,BaCd(BrCl)2,2.6666666666666665,2.0548046676563256
CrystalFlow-gen,formula_Al2CrFe2S9_relaxed.cif,-0.0003085807,-0.0400153681208363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2CrFe2S9_relaxed.cif,-0.9304669,Al2CrFe2S9,3.0714285714285716,1.3343958351621004
CrystalFlow-gen,formula_BRh2_relaxed.cif,-0.0012539327,-0.0748542578830419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BRh2_relaxed.cif,-0.3023017,BRh2,4.0,1.632993161855452
CrystalFlow-gen,formula_Ag3HgTe4_relaxed.cif,0.0052352734,-0.3651133137050156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3HgTe4_relaxed.cif,-0.16623595,Ag3HgTe4,4.25,1.1989578808281798
CrystalFlow-gen,formula_Ba4TbErIn2O12_relaxed.cif,0.99818337,-0.1368640668837691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4TbErIn2O12_relaxed.cif,-2.57716,Ba4TbErIn2O12,2.55,1.6271140095272978
CrystalFlow-gen,formula_Ba2Sr2Mn(BiO4)3_relaxed.cif,0.9969492,-0.5727505718010856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Sr2Mn(BiO4)3_relaxed.cif,-1.9441968,Ba2Sr2Mn(BiO4)3,2.35,1.7684739183827392
CrystalFlow-gen,formula_Ba2LiYBiO5_relaxed.cif,0.9953313,-0.1956378220457077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LiYBiO5_relaxed.cif,-2.6628056,Ba2LiYBiO5,2.4,1.2806248474865698
CrystalFlow-gen,formula_Ba2NdCuO5_relaxed.cif,0.0003971085,-2.457794465154713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2NdCuO5_relaxed.cif,-2.4009287,Ba2NdCuO5,2.6666666666666665,1.9436506316151003
CrystalFlow-gen,formula_AgHg2_relaxed.cif,-5.8308244e-05,-0.3948659258466477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgHg2_relaxed.cif,0.05192654,AgHg2,7.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Ba2LuSbO6_relaxed.cif,0.9985664,-1.823252847798696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LuSbO6_relaxed.cif,-3.1148992,Ba2LuSbO6,4.8,3.919183588453085
CrystalFlow-gen,formula_BaNaCr2O6_relaxed.cif,1.0000132,-0.4207085527431081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNaCr2O6_relaxed.cif,-2.217717,BaNaCr2O6,2.1,1.374772708486752
CrystalFlow-gen,formula_Au4IBr3_relaxed.cif,0.99927926,-0.1074195880400293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Au4IBr3_relaxed.cif,-0.29124576,Au4IBr3,2.0,0.0
CrystalFlow-gen,formula_Ag(RhBr)2_relaxed.cif,-0.00086224824,-0.710823073667813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag(RhBr)2_relaxed.cif,-0.28409266,Ag(RhBr)2,4.6,2.65329983228432
CrystalFlow-gen,formula_AgSnTe2_relaxed.cif,0.00030303746,-1.2241237224010533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgSnTe2_relaxed.cif,-0.1485466,AgSnTe2,4.0,0.0
CrystalFlow-gen,formula_Ba4Zn2CdSi2S11_relaxed.cif,1.0005311,-0.9198650652866842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Zn2CdSi2S11_relaxed.cif,-1.6563364,Ba4Zn2CdSi2S11,2.55,1.745709025009609
CrystalFlow-gen,formula_BaCaTlC2F9_relaxed.cif,1.0010241,-0.5792232546679137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCaTlC2F9_relaxed.cif,-2.461508,BaCaTlC2F9,1.5,0.7319250547113999
CrystalFlow-gen,formula_Ba2Tl(OF)2_relaxed.cif,0.9997405,-8.741985187880795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Tl(OF)2_relaxed.cif,-2.8843877,Ba2Tl(OF)2,2.857142857142857,0.6388765649999398
CrystalFlow-gen,formula_Ba3La2Bi2Se9O4_relaxed.cif,0.9993446,-0.0461373219683919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3La2Bi2Se9O4_relaxed.cif,-1.7236274,Ba3La2Bi2Se9O4,1.55,0.7399324293474372
CrystalFlow-gen,formula_Ba3InGa3H8Au2O_relaxed.cif,0.9986049,-0.0176080726858461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3InGa3H8Au2O_relaxed.cif,-0.6428165,Ba3InGa3H8Au2O,1.5555555555555556,1.0122703976826999
CrystalFlow-gen,formula_AgSbIr2_relaxed.cif,0.00041099265,-0.7986744504121763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgSbIr2_relaxed.cif,0.28283912,AgSbIr2,11.5,0.5
CrystalFlow-gen,formula_Ba3AuO6_relaxed.cif,0.9788923,-0.7555870300439533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3AuO6_relaxed.cif,-1.9956948,Ba3AuO6,3.0,2.449489742783178
CrystalFlow-gen,formula_As4P4S3_relaxed.cif,1.0002792,-0.2284017522163577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As4P4S3_relaxed.cif,-0.22323221,As4P4S3,2.4545454545454546,0.49792959773196915
CrystalFlow-gen,formula_BaLi2C2S3N2_relaxed.cif,1.0010599,-0.8091875921411932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLi2C2S3N2_relaxed.cif,-0.9659947,BaLi2C2S3N2,1.3,0.6403124237432849
CrystalFlow-gen,formula_BaNb2BiO8_relaxed.cif,0.99929607,-7.75848663326093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNb2BiO8_relaxed.cif,-2.726643,BaNb2BiO8,2.5833333333333335,1.8008485654145256
CrystalFlow-gen,formula_AlGe2H2F13_relaxed.cif,1.0011612,-0.6326710159715313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlGe2H2F13_relaxed.cif,-2.7006333,AlGe2H2F13,1.6666666666666667,0.9428090415820632
CrystalFlow-gen,formula_BaFeF6_relaxed.cif,0.99629974,-0.1350764693841085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaFeF6_relaxed.cif,-3.0526369,BaFeF6,2.75,3.191786333700926
CrystalFlow-gen,formula_AlSnAu_relaxed.cif,0.0018606819,-9.354133136406209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlSnAu_relaxed.cif,-0.30336398,AlSnAu,4.666666666666667,0.4714045207910317
CrystalFlow-gen,formula_AlV5Zn2_relaxed.cif,-0.000108193606,-1.350238339045089e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlV5Zn2_relaxed.cif,-0.12099138,AlV5Zn2,8.5,0.5
CrystalFlow-gen,formula_Al4NiMo_relaxed.cif,0.0010107271,-0.0723607055591128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al4NiMo_relaxed.cif,-0.3463445,Al4NiMo,7.333333333333333,3.197221015541813
CrystalFlow-gen,formula_BaMg3_relaxed.cif,-0.00074902177,-1.6129405444900575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMg3_relaxed.cif,-0.03709361,BaMg3,8.0,3.6742346141747673
CrystalFlow-gen,formula_Al2V_relaxed.cif,1.0974705e-05,-1.0098979483417529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2V_relaxed.cif,-0.29926318,Al2V,12.0,0.0
CrystalFlow-gen,formula_Ba2LaNb3In2O12_relaxed.cif,1.0005207,-0.7097607342623925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LaNb3In2O12_relaxed.cif,-2.8737612,Ba2LaNb3In2O12,2.1,1.1357816691600549
CrystalFlow-gen,formula_Ba3Nd2Nb2CoO12_relaxed.cif,1.0007751,-1.343232261365732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Nd2Nb2CoO12_relaxed.cif,-3.0619588,Ba3Nd2Nb2CoO12,2.5,1.6881943016134133
CrystalFlow-gen,formula_Ba3Sb2Pt3_relaxed.cif,-0.0007937886,-0.0241368224931762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sb2Pt3_relaxed.cif,-0.8949609,Ba3Sb2Pt3,4.0625,1.8529958850466992
CrystalFlow-gen,formula_Al3Co3C7_relaxed.cif,0.00062970817,-0.0793420245936425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Co3C7_relaxed.cif,0.18258685,Al3Co3C7,2.6153846153846154,1.146128032750103
CrystalFlow-gen,formula_Al2H7N5_relaxed.cif,0.99932563,-0.2995813763726867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2H7N5_relaxed.cif,-0.667469,Al2H7N5,1.5,0.9063269671749657
CrystalFlow-gen,formula_Ba2PSe7_relaxed.cif,0.99989665,-0.036573917146002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2PSe7_relaxed.cif,-1.1115264,Ba2PSe7,2.45,2.060946384552495
CrystalFlow-gen,formula_Ba2SrCaUO5_relaxed.cif,0.99858046,-0.069156371614566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrCaUO5_relaxed.cif,-2.976223,Ba2SrCaUO5,2.8,1.32664991614216
CrystalFlow-gen,formula_Ag4Sb3P2S11_relaxed.cif,0.99977684,-1.1505289578971134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag4Sb3P2S11_relaxed.cif,-0.46109462,Ag4Sb3P2S11,2.35,1.061838029079765
CrystalFlow-gen,formula_Au_relaxed.cif,0.00038141012,-3.9922186531335024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Au_relaxed.cif,0.00076934695,Au,12.0,0.0
CrystalFlow-gen,formula_AgI_relaxed.cif,0.99991417,-0.3067001594690229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgI_relaxed.cif,-0.19728261,AgI,3.5,0.5
CrystalFlow-gen,formula_Ba2SmO6_relaxed.cif,-0.00039907917,-0.8019888433661934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SmO6_relaxed.cif,-2.408253,Ba2SmO6,2.2222222222222223,1.314684396244359
CrystalFlow-gen,formula_Al2HgB2_relaxed.cif,0.0002936907,-0.6011641172250525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2HgB2_relaxed.cif,0.48913786,Al2HgB2,4.0,1.0954451150103321
CrystalFlow-gen,formula_BaAg2S3_relaxed.cif,1.0007136,-0.0759966150581337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAg2S3_relaxed.cif,-0.9875753,BaAg2S3,3.0,1.6832508230603465
CrystalFlow-gen,formula_BaCu(SnO2)2_relaxed.cif,0.0040514804,-6.513797866075644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCu(SnO2)2_relaxed.cif,-1.6745793,BaCu(SnO2)2,2.625,1.9324531042175384
CrystalFlow-gen,formula_BaGa2SiNi2_relaxed.cif,-0.0001693964,-0.0406448146036633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaGa2SiNi2_relaxed.cif,-0.4849072,BaGa2SiNi2,5.666666666666667,1.247219128924647
CrystalFlow-gen,formula_BeIn2GeTe3_relaxed.cif,0.998281,-0.0906561029096358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BeIn2GeTe3_relaxed.cif,-0.30379808,BeIn2GeTe3,1.8571428571428572,0.989743318610787
CrystalFlow-gen,formula_Ba2YCu2S5_relaxed.cif,1.0008436,-0.7790536478744146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YCu2S5_relaxed.cif,-1.748481,Ba2YCu2S5,3.1,1.8138357147217055
CrystalFlow-gen,formula_BaCeCr2O8_relaxed.cif,0.99868083,-0.5868755350882016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCeCr2O8_relaxed.cif,-2.2568474,BaCeCr2O8,3.1666666666666665,2.3746344747958346
CrystalFlow-gen,formula_As6O13_relaxed.cif,1.0003546,-1.0066756384153197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As6O13_relaxed.cif,-1.5285584,As6O13,2.3684210526315788,1.0367218738732742
CrystalFlow-gen,formula_Al3Cu_relaxed.cif,0.0011494607,-9.320586335042376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Cu_relaxed.cif,-0.105273575,Al3Cu,12.0,0.0
CrystalFlow-gen,formula_Al3Te6S_relaxed.cif,0.9993334,-2.649825552867325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Te6S_relaxed.cif,-0.66925764,Al3Te6S,2.9,0.8306623862918074
CrystalFlow-gen,formula_AlSnGeS4_relaxed.cif,1.0011147,-0.664911785135093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlSnGeS4_relaxed.cif,-1.0065364,AlSnGeS4,3.142857142857143,1.1248582677159729
CrystalFlow-gen,formula_AlCuO2_relaxed.cif,0.50469935,-0.758152566127923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCuO2_relaxed.cif,-2.2251184,AlCuO2,3.25,0.9682458365518543
CrystalFlow-gen,formula_AlCr2Co_relaxed.cif,-0.0010048412,-9.351827606703356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCr2Co_relaxed.cif,-0.21937346,AlCr2Co,8.0,0.0
CrystalFlow-gen,formula_BaY2NbO6_relaxed.cif,1.0011576,-0.1131087595455521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaY2NbO6_relaxed.cif,-3.5499501,BaY2NbO6,3.4,1.8547236990991407
CrystalFlow-gen,formula_Ba4Sn2BiPbO12_relaxed.cif,0.0019371286,-0.4360348404422263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Sn2BiPbO12_relaxed.cif,-2.3529117,Ba4Sn2BiPbO12,4.1,2.947880594596735
CrystalFlow-gen,formula_BaNdGaBO6_relaxed.cif,0.9998957,-0.9826843211390592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNdGaBO6_relaxed.cif,-2.8743052,BaNdGaBO6,2.3,1.8734993995195193
CrystalFlow-gen,formula_Ba2GaO4_relaxed.cif,0.9989672,-0.5372740988368105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2GaO4_relaxed.cif,-2.648541,Ba2GaO4,2.5714285714285716,1.8405855323893037
CrystalFlow-gen,formula_Ba2Sm2ThO5_relaxed.cif,0.9992901,-0.0849228218146791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Sm2ThO5_relaxed.cif,-3.200069,Ba2Sm2ThO5,2.5,0.806225774829855
CrystalFlow-gen,formula_Ag3O4_relaxed.cif,-0.0028443746,-0.8122915070999686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3O4_relaxed.cif,-0.32652524,Ag3O4,3.142857142857143,1.355261854357877
CrystalFlow-gen,formula_Ba2Sm2O5_relaxed.cif,1.0007747,-0.1399206623236222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Sm2O5_relaxed.cif,-3.4109871,Ba2Sm2O5,3.0,1.4907119849998598
CrystalFlow-gen,formula_BaSm2BiO6_relaxed.cif,1.0003527,-0.3674382457295617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSm2BiO6_relaxed.cif,-2.919798,BaSm2BiO6,2.75,1.3738631664034087
CrystalFlow-gen,formula_Ba2YBiO6_relaxed.cif,1.0012659,-0.2636157058593537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YBiO6_relaxed.cif,-2.7912796,Ba2YBiO6,3.4,1.7435595774162693
CrystalFlow-gen,formula_Ba3Sn3TeS7_relaxed.cif,1.0006094,-0.0334579033056285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sn3TeS7_relaxed.cif,-1.3655581,Ba3Sn3TeS7,2.5,1.6366341767699428
CrystalFlow-gen,formula_Ba2GdZrO6_relaxed.cif,0.036702193,-1.208663573570967e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2GdZrO6_relaxed.cif,-3.495515,Ba2GdZrO6,3.4,1.7435595774162693
CrystalFlow-gen,formula_Ba2BiI3O2_relaxed.cif,0.9987415,-0.9356692982630976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2BiI3O2_relaxed.cif,-2.0672584,Ba2BiI3O2,2.375,1.5761900266148114
CrystalFlow-gen,formula_BaFe3Sn2S9_relaxed.cif,0.001980424,-0.3047009850285074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaFe3Sn2S9_relaxed.cif,-0.89878106,BaFe3Sn2S9,3.2666666666666666,1.5260697523012796
CrystalFlow-gen,formula_BaZr2Pb(OF6)2_relaxed.cif,1.0012444,-1.913299075666249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaZr2Pb(OF6)2_relaxed.cif,-3.1978643,BaZr2Pb(OF6)2,2.1666666666666665,1.7078251276599332
CrystalFlow-gen,formula_Ba(Mg2Bi3)3_relaxed.cif,-0.000729084,-0.3081789603732454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba(Mg2Bi3)3_relaxed.cif,-0.25377458,Ba(Mg2Bi3)3,5.0,1.1726039399558574
CrystalFlow-gen,formula_AlCo2Cu_relaxed.cif,-0.00049935654,-1.4463535159203934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCo2Cu_relaxed.cif,-0.23301081,AlCo2Cu,12.0,0.0
CrystalFlow-gen,formula_Ba2CoO4_relaxed.cif,0.9993937,-0.3235924197739661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CoO4_relaxed.cif,-2.0742595,Ba2CoO4,2.2857142857142856,1.1605769149479943
CrystalFlow-gen,formula_Ba4Si3C(SO3)3_relaxed.cif,0.9999124,-0.1363918809973512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Si3C(SO3)3_relaxed.cif,-2.6014304,Ba4Si3C(SO3)3,1.8,0.9273618495495705
CrystalFlow-gen,formula_Ba2Li5Pb9_relaxed.cif,-0.0005046278,-1.082235984963518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Li5Pb9_relaxed.cif,-0.3376324,Ba2Li5Pb9,5.0625,1.5995604865087159
CrystalFlow-gen,formula_Ba3CaZr3Bi2O11_relaxed.cif,0.99759674,-0.1081414215648406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3CaZr3Bi2O11_relaxed.cif,-2.9487224,Ba3CaZr3Bi2O11,2.5,1.3601470508735443
CrystalFlow-gen,formula_B7MoIr9_relaxed.cif,-1.7974526e-05,-3.381555769917417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B7MoIr9_relaxed.cif,-0.04074067,B7MoIr9,3.8823529411764706,1.4093115942012868
CrystalFlow-gen,formula_AcNdCd2_relaxed.cif,-0.00039675832,-2.3497751437108464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcNdCd2_relaxed.cif,-0.30824703,AcNdCd2,8.0,0.0
CrystalFlow-gen,formula_BaEuZrWO6_relaxed.cif,0.0014225207,-0.1489143779967299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaEuZrWO6_relaxed.cif,-3.0937905,BaEuZrWO6,3.3,1.7916472867168916
CrystalFlow-gen,formula_BaLaReMoO6_relaxed.cif,-0.001204852,-0.0702463583077904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLaReMoO6_relaxed.cif,-2.6602573,BaLaReMoO6,3.5,1.857417562100671
CrystalFlow-gen,formula_Ba2Br7O11_relaxed.cif,0.046882533,-0.1143901419645888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Br7O11_relaxed.cif,-0.9415207,Ba2Br7O11,1.65,1.152171862180291
CrystalFlow-gen,formula_Ba2CaLuO6_relaxed.cif,1.0005326,-0.0588768197640031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CaLuO6_relaxed.cif,-2.7629614,Ba2CaLuO6,2.6,1.2
CrystalFlow-gen,formula_Ba2Bi5Pd3_relaxed.cif,-0.0006789714,-4.636227803154533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Bi5Pd3_relaxed.cif,-0.5612376,Ba2Bi5Pd3,4.05,1.8296174463531987
CrystalFlow-gen,formula_Ba2FeCu2S4O_relaxed.cif,0.0024376884,-0.5326949307896589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2FeCu2S4O_relaxed.cif,-1.4239634,Ba2FeCu2S4O,2.0,1.0
CrystalFlow-gen,formula_Al9Os4_relaxed.cif,-0.00015572459,-0.03817925520295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al9Os4_relaxed.cif,-0.47896996,Al9Os4,6.076923076923077,1.5913969896597848
CrystalFlow-gen,formula_AlSiH7_relaxed.cif,0.9967146,-0.3433058098952004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlSiH7_relaxed.cif,-0.04787083,AlSiH7,1.5555555555555556,0.6849348892187752
CrystalFlow-gen,formula_Al2Co6Mo7_relaxed.cif,-0.0002497211,-0.0641263309172115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Co6Mo7_relaxed.cif,-0.11037211,Al2Co6Mo7,8.666666666666666,1.6193277068654823
CrystalFlow-gen,formula_Ba2Pr3O8_relaxed.cif,0.837,-0.040652611967247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Pr3O8_relaxed.cif,-2.8067336,Ba2Pr3O8,3.5384615384615383,1.4995068222783021
CrystalFlow-gen,formula_BaSm2CrFeNiPb2O11_relaxed.cif,0.9988476,-0.2088771487669197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSm2CrFeNiPb2O11_relaxed.cif,-2.0869298,BaSm2CrFeNiPb2O11,2.4210526315789473,1.5326547135327406
CrystalFlow-gen,formula_Ba3Sm2(SnO4)3_relaxed.cif,1.0006791,-0.152408499972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sm2(SnO4)3_relaxed.cif,-2.6991017,Ba3Sm2(SnO4)3,2.2,1.568438714135812
CrystalFlow-gen,formula_Ba3SrNdMo2WO12_relaxed.cif,1.000058,-0.0518158296455964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3SrNdMo2WO12_relaxed.cif,-2.8200862,Ba3SrNdMo2WO12,3.1,2.1656407827707715
CrystalFlow-gen,formula_Ba4CeW2O11_relaxed.cif,0.9990767,-0.2958233518643807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4CeW2O11_relaxed.cif,-2.9807408,Ba4CeW2O11,2.388888888888889,1.8299632324445116
CrystalFlow-gen,formula_Ba2SrTaO6_relaxed.cif,0.9984733,-2.4521910931555806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrTaO6_relaxed.cif,-3.196744,Ba2SrTaO6,2.7,2.147091055358389
CrystalFlow-gen,formula_Au3O5_relaxed.cif,1.0002112,-0.8346464300427422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Au3O5_relaxed.cif,-0.46003962,Au3O5,3.0,0.8660254037844386
CrystalFlow-gen,formula_BaNa3UClF10_relaxed.cif,0.99923337,-0.1395367867582806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNa3UClF10_relaxed.cif,-3.423292,BaNa3UClF10,2.0625,1.4776988021921111
CrystalFlow-gen,formula_Ag7O7F6_relaxed.cif,-0.0028084926,-0.0236265583190396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag7O7F6_relaxed.cif,-0.9424865,Ag7O7F6,2.4,1.2409673645990857
CrystalFlow-gen,formula_Al4Ni4SO9_relaxed.cif,1.0001069,-1.477773143899901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al4Ni4SO9_relaxed.cif,-2.1831882,Al4Ni4SO9,3.7777777777777777,1.6850834320114558
CrystalFlow-gen,formula_BaGd2Tl_relaxed.cif,-0.0006920062,-6.118013774594654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaGd2Tl_relaxed.cif,-0.08245887,BaGd2Tl,12.0,0.0
CrystalFlow-gen,formula_Ba3SmBiO5_relaxed.cif,0.99965906,-0.2099516917231904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3SmBiO5_relaxed.cif,-2.7174947,Ba3SmBiO5,2.4,1.42828568570857
CrystalFlow-gen,formula_Al3Ge_relaxed.cif,0.00051027536,-1.012073388936876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Ge_relaxed.cif,0.12327242,Al3Ge,10.0,1.0
CrystalFlow-gen,formula_BaSr2Bi5O12_relaxed.cif,1.0000311,-0.5144874612107584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr2Bi5O12_relaxed.cif,-1.9910579,BaSr2Bi5O12,2.35,1.388344337691482
CrystalFlow-gen,formula_Al2SiRu_relaxed.cif,0.00026889518,-0.397419848033892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2SiRu_relaxed.cif,-0.571508,Al2SiRu,5.5,1.6583123951777
CrystalFlow-gen,formula_BaPS4_relaxed.cif,1.0006028,-0.9998226790615836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPS4_relaxed.cif,-1.2317549,BaPS4,2.5,2.1921577396609844
CrystalFlow-gen,formula_Ba2CeCuO6_relaxed.cif,0.018234437,-0.1907744882435309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CeCuO6_relaxed.cif,-2.5597801,Ba2CeCuO6,2.2,1.661324772583615
CrystalFlow-gen,formula_Ag4AuS5_relaxed.cif,0.99952126,-0.5389608426538437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag4AuS5_relaxed.cif,-0.2427129,Ag4AuS5,2.5,1.02469507659596
CrystalFlow-gen,formula_Ba4ZrSnN4_relaxed.cif,1.0005306,-0.0247672312767617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4ZrSnN4_relaxed.cif,-0.9226171,Ba4ZrSnN4,2.05,0.9205976319760985
CrystalFlow-gen,formula_AlC5_relaxed.cif,0.6640266,-10.109139824793829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlC5_relaxed.cif,0.37581488,AlC5,2.8333333333333335,1.0671873729054748
CrystalFlow-gen,formula_Ba2DyNbO6_relaxed.cif,0.9989507,-0.5870320510477856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2DyNbO6_relaxed.cif,-3.4589977,Ba2DyNbO6,3.4,3.006659275674582
CrystalFlow-gen,formula_BaSm3Ir2Cl5O9_relaxed.cif,0.9999355,-0.0935306891299489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSm3Ir2Cl5O9_relaxed.cif,-2.435579,BaSm3Ir2Cl5O9,2.0,1.0
CrystalFlow-gen,formula_Be3Fe_relaxed.cif,-0.0015376061,-3.4367748377614025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be3Fe_relaxed.cif,-0.21562244,Be3Fe,12.0,0.0
CrystalFlow-gen,formula_Ba3Mn2BO8_relaxed.cif,1.0005809,-0.1530363494347916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Mn2BO8_relaxed.cif,-2.635931,Ba3Mn2BO8,2.357142857142857,1.7157731642091876
CrystalFlow-gen,formula_Ba4Ni3(GeC)3_relaxed.cif,-0.0005456805,-2.1712418538407303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Ni3(GeC)3_relaxed.cif,-0.27662137,Ba4Ni3(GeC)3,2.6153846153846154,1.8621105287554158
CrystalFlow-gen,formula_BaPdBrF5_relaxed.cif,1.0002425,-3.880459594432372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPdBrF5_relaxed.cif,-2.4021008,BaPdBrF5,2.0,1.224744871391589
CrystalFlow-gen,formula_BaSbO3_relaxed.cif,0.99888766,-0.5431421966275547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSbO3_relaxed.cif,-2.3694801,BaSbO3,2.9,1.9209372712298547
CrystalFlow-gen,formula_BaTbZr2TaO9_relaxed.cif,0.99894106,-3.53756490602417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTbZr2TaO9_relaxed.cif,-3.4730196,BaTbZr2TaO9,2.642857142857143,1.3942300925673667
CrystalFlow-gen,formula_Al2Si2Pb2O7_relaxed.cif,1.0012925,-0.12237041036217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Si2Pb2O7_relaxed.cif,-2.4308531,Al2Si2Pb2O7,2.4615384615384617,1.08240363688233
CrystalFlow-gen,formula_Ba5(BiO4)3_relaxed.cif,0.0027214326,-1.0103372616313735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5(BiO4)3_relaxed.cif,-2.3324175,Ba5(BiO4)3,2.95,2.011839953873071
CrystalFlow-gen,formula_Ag2Te_relaxed.cif,7.521734e-05,-0.831420402164961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2Te_relaxed.cif,-0.026156351,Ag2Te,6.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_Ag2Te2O5_relaxed.cif,1.0009743,-0.7336084670481169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2Te2O5_relaxed.cif,-1.0727676,Ag2Te2O5,1.6666666666666667,0.816496580927726
CrystalFlow-gen,formula_Ba3Ho3NbRuO12_relaxed.cif,0.99759805,-0.1613609249970324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ho3NbRuO12_relaxed.cif,-3.2346852,Ba3Ho3NbRuO12,2.6,1.655294535724685
CrystalFlow-gen,formula_BaSr6I9_relaxed.cif,1.0008209,-0.0031332594131136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr6I9_relaxed.cif,-1.5064209,BaSr6I9,4.375,1.1110243021644486
CrystalFlow-gen,formula_BaNaPtCl7_relaxed.cif,1.001762,-0.102551270570582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNaPtCl7_relaxed.cif,-1.7850199,BaNaPtCl7,1.5,1.5
CrystalFlow-gen,formula_Al4Cl11_relaxed.cif,0.99921596,-0.512593865107419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al4Cl11_relaxed.cif,-1.9692072,Al4Cl11,2.2,1.2220201853215573
CrystalFlow-gen,formula_Ba2Tb5(SO2)3_relaxed.cif,1.0012761,-0.2003395275392019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Tb5(SO2)3_relaxed.cif,-3.3315246,Ba2Tb5(SO2)3,2.75,0.75
CrystalFlow-gen,formula_As5Rh7_relaxed.cif,-0.0013908222,-0.9839738612918306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As5Rh7_relaxed.cif,-0.49932203,As5Rh7,4.25,1.1636866703140785
CrystalFlow-gen,formula_BaV2CoO6_relaxed.cif,0.9982265,-0.7325666821801988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaV2CoO6_relaxed.cif,-2.4203644,BaV2CoO6,2.7,1.4866068747318506
CrystalFlow-gen,formula_Ac2YCd_relaxed.cif,-0.00022879988,-0.7196055254371253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2YCd_relaxed.cif,-0.13750383,Ac2YCd,8.0,1.8708286933869707
CrystalFlow-gen,formula_Ag4BNO8_relaxed.cif,-0.0013003498,-0.0882407346717294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag4BNO8_relaxed.cif,-0.8531841,Ag4BNO8,1.8571428571428572,0.9147320339189784
CrystalFlow-gen,formula_BaSrCa2LaNb2CuO12_relaxed.cif,0.998832,-0.1945197382091396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrCa2LaNb2CuO12_relaxed.cif,-2.9313312,BaSrCa2LaNb2CuO12,2.2,1.3638181696985854
CrystalFlow-gen,formula_Ba2NaLa2Mn2V2O11_relaxed.cif,0.999107,-0.4286171322470007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2NaLa2Mn2V2O11_relaxed.cif,-2.7197473,Ba2NaLa2Mn2V2O11,2.8,1.4696938456699071
CrystalFlow-gen,formula_BaSr2MnO6_relaxed.cif,0.9978007,-0.0918390786671949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr2MnO6_relaxed.cif,-2.3803544,BaSr2MnO6,2.0,1.0
CrystalFlow-gen,formula_B3W4_relaxed.cif,0.0017085634,-1.293091306860558e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B3W4_relaxed.cif,-0.34411013,B3W4,4.428571428571429,1.5907898179514348
CrystalFlow-gen,formula_Ba2YFe2CoBiO9_relaxed.cif,-0.00050970167,-11.825925511218808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YFe2CoBiO9_relaxed.cif,-2.1759775,Ba2YFe2CoBiO9,2.5625,1.4986973510352248
CrystalFlow-gen,formula_Ac2TlGe_relaxed.cif,-1.1086464e-05,-1.302738974103924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2TlGe_relaxed.cif,-0.4702257,Ac2TlGe,8.0,0.0
CrystalFlow-gen,formula_Ba5Zr2TlO8_relaxed.cif,-0.04237113,-1.63835266084017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5Zr2TlO8_relaxed.cif,-2.7908397,Ba5Zr2TlO8,2.875,1.3635890143294642
CrystalFlow-gen,formula_AlAu4_relaxed.cif,0.00067264587,-0.1700736785101238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlAu4_relaxed.cif,-0.19774649,AlAu4,6.4,1.019803902718557
CrystalFlow-gen,formula_Ag3Pb2I2O3_relaxed.cif,0.9941244,-0.6107154436900116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Pb2I2O3_relaxed.cif,-0.73332596,Ag3Pb2I2O3,3.2,1.4696938456699067
CrystalFlow-gen,formula_Ba4Sb9Pd5_relaxed.cif,-0.001032766,-0.2627325277089894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Sb9Pd5_relaxed.cif,-0.8174609,Ba4Sb9Pd5,6.0,4.0276819911981905
CrystalFlow-gen,formula_Al5Cr7_relaxed.cif,0.0004184097,-1.5986530685934648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al5Cr7_relaxed.cif,-0.11322518,Al5Cr7,7.833333333333333,0.5527707983925666
CrystalFlow-gen,formula_Ba5Zn11_relaxed.cif,-0.001814574,-0.0540969850977788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5Zn11_relaxed.cif,-0.21876438,Ba5Zn11,5.6875,2.517904634810461
CrystalFlow-gen,formula_BaEuScMnO6_relaxed.cif,0.00066329166,-0.1041079419420943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaEuScMnO6_relaxed.cif,-3.0207987,BaEuScMnO6,3.6,2.727636339397171
CrystalFlow-gen,formula_Au4O5_relaxed.cif,0.9988867,-0.1032317466999681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Au4O5_relaxed.cif,-0.4184849,Au4O5,2.6666666666666665,0.6666666666666666
CrystalFlow-gen,formula_BaSc(PO3)2_relaxed.cif,1.0005652,-0.3794710123777091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSc(PO3)2_relaxed.cif,-3.1238458,BaSc(PO3)2,2.2,1.4696938456699067
CrystalFlow-gen,formula_AlSi3O10_relaxed.cif,0.99726987,-0.1557765128260532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlSi3O10_relaxed.cif,-1.8794428,AlSi3O10,1.9285714285714286,1.2226601977588347
CrystalFlow-gen,formula_AlIn(ClO3)2_relaxed.cif,0.9987439,-0.4339179019192802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlIn(ClO3)2_relaxed.cif,-1.2513301,AlIn(ClO3)2,1.4,0.66332495807108
CrystalFlow-gen,formula_Ag2GeSe2I_relaxed.cif,1.0003778,-0.1180539619983714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2GeSe2I_relaxed.cif,-0.24253905,Ag2GeSe2I,2.5,1.118033988749895
CrystalFlow-gen,formula_BaCu6SiO8_relaxed.cif,-0.00063608587,-0.0876904516462163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCu6SiO8_relaxed.cif,-1.5455904,BaCu6SiO8,2.5625,1.1162856937182344
CrystalFlow-gen,formula_BeCoIr2_relaxed.cif,-0.0015145987,-1.1890462516096713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BeCoIr2_relaxed.cif,-0.27036324,BeCoIr2,8.0,0.0
CrystalFlow-gen,formula_Ba6SrAu7_relaxed.cif,2.483651e-05,-0.1322268689020616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba6SrAu7_relaxed.cif,-0.74340606,Ba6SrAu7,4.214285714285714,2.20967261403686
CrystalFlow-gen,formula_AlGa2(NiPd2)2_relaxed.cif,-0.00031005964,-0.4575772274032347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlGa2(NiPd2)2_relaxed.cif,-0.56821316,AlGa2(NiPd2)2,8.333333333333334,1.7638342073763935
CrystalFlow-gen,formula_Ba3FeWO9_relaxed.cif,0.99855113,-0.5476199561578545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3FeWO9_relaxed.cif,-2.1255229,Ba3FeWO9,2.5,1.8027756377319946
CrystalFlow-gen,formula_Ba2TiCo3O11_relaxed.cif,0.9987644,-0.9629223290662412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TiCo3O11_relaxed.cif,-1.9492327,Ba2TiCo3O11,2.823529411764706,1.886025828456635
CrystalFlow-gen,formula_Ba2Ir2Cl9_relaxed.cif,1.0012276,-0.2844114746463509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Ir2Cl9_relaxed.cif,-1.7781059,Ba2Ir2Cl9,2.3076923076923075,1.5876744185038687
CrystalFlow-gen,formula_BaSrDySbO6_relaxed.cif,0.99726236,-0.4591144145329384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrDySbO6_relaxed.cif,-2.6810517,BaSrDySbO6,2.4,1.624807680927192
CrystalFlow-gen,formula_AcYUH(SeS)3_relaxed.cif,0.0012497343,-0.0984677078264292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcYUH(SeS)3_relaxed.cif,-1.7432543,AcYUH(SeS)3,2.5,1.6881943016134133
CrystalFlow-gen,formula_Ba4(BiSe3)3_relaxed.cif,1.000049,-0.6553854933820223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4(BiSe3)3_relaxed.cif,-1.4006215,Ba4(BiSe3)3,3.125,2.1469455046647083
CrystalFlow-gen,formula_Ba(CuP)2_relaxed.cif,0.001078859,-1.136507202309513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba(CuP)2_relaxed.cif,-0.5638584,Ba(CuP)2,6.4,4.800000000000001
CrystalFlow-gen,formula_Al2Si2Pd5_relaxed.cif,0.00061417744,-1.439350321864091e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Si2Pd5_relaxed.cif,-0.6531161,Al2Si2Pd5,5.222222222222222,1.3966450099973928
CrystalFlow-gen,formula_AlV6Fe5Si4_relaxed.cif,-0.0010126904,-1.6438725375224696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlV6Fe5Si4_relaxed.cif,-0.46537763,AlV6Fe5Si4,7.875,1.5360257159305635
CrystalFlow-gen,formula_BaBi12IF4_relaxed.cif,0.0037155002,-1.5237205524846609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaBi12IF4_relaxed.cif,-1.2467538,BaBi12IF4,3.111111111111111,1.2422599874998832
CrystalFlow-gen,formula_Ba2Ti3Cu2Se11_relaxed.cif,0.9995642,-0.2569267048136456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Ti3Cu2Se11_relaxed.cif,-1.1999861,Ba2Ti3Cu2Se11,3.5555555555555554,1.5713484026367723
CrystalFlow-gen,formula_Ba2NaHfO6_relaxed.cif,0.99860346,-2.6198848117279603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2NaHfO6_relaxed.cif,-2.7859852,Ba2NaHfO6,2.2,1.5362291495737217
CrystalFlow-gen,formula_AlAg10Se2S3_relaxed.cif,1.0011286,-0.0247767552243594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlAg10Se2S3_relaxed.cif,-0.31334713,AlAg10Se2S3,3.25,1.6007810593582121
CrystalFlow-gen,formula_Ba3Se11(Br2O)2_relaxed.cif,0.9996573,-0.0813849881822382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Se11(Br2O)2_relaxed.cif,-1.3425637,Ba3Se11(Br2O)2,1.6,0.7999999999999999
CrystalFlow-gen,formula_BaTb_relaxed.cif,-0.0010174252,-4.661147886769593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTb_relaxed.cif,0.30510846,BaTb,12.0,0.0
CrystalFlow-gen,formula_BaEuNbNiO6_relaxed.cif,0.0008037165,-0.0953147586711793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaEuNbNiO6_relaxed.cif,-2.7778056,BaEuNbNiO6,3.5,1.857417562100671
CrystalFlow-gen,formula_AgAu3_relaxed.cif,0.0005038753,-4.202145970450684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgAu3_relaxed.cif,-0.01925689,AgAu3,12.0,0.0
CrystalFlow-gen,formula_BaLaPrEuO6_relaxed.cif,-0.005259931,-0.0569643688248953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLaPrEuO6_relaxed.cif,-3.3217041,BaLaPrEuO6,3.9,1.374772708486752
CrystalFlow-gen,formula_BaAsO3_relaxed.cif,0.99946094,-0.8545702114775428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAsO3_relaxed.cif,-2.5027008,BaAsO3,2.35,1.6515144564913744
CrystalFlow-gen,formula_Ba2UTeO6_relaxed.cif,0.0019132718,-6.013651551018148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2UTeO6_relaxed.cif,-2.5323625,Ba2UTeO6,2.6,1.4966629547095767
CrystalFlow-gen,formula_Be2CdIr_relaxed.cif,-0.00022096187,-0.9236269656464918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be2CdIr_relaxed.cif,-0.23476052,Be2CdIr,8.0,0.0
CrystalFlow-gen,formula_Ba(In2Pd)5_relaxed.cif,-0.00044992194,-0.0115727263225368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba(In2Pd)5_relaxed.cif,-0.45314628,Ba(In2Pd)5,4.75,1.7853571071357126
CrystalFlow-gen,formula_Ba2CdFe2O5_relaxed.cif,0.9988558,-0.1187244350589917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CdFe2O5_relaxed.cif,-2.078743,Ba2CdFe2O5,2.6,1.2806248474865698
CrystalFlow-gen,formula_Ba3B2C2O11_relaxed.cif,1.0003884,-0.7649162406779748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3B2C2O11_relaxed.cif,-2.538685,Ba3B2C2O11,2.2777777777777777,2.1030548034164114
CrystalFlow-gen,formula_Al5W_relaxed.cif,0.0011369847,-1.3681760326587405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al5W_relaxed.cif,-0.13648593,Al5W,10.5,0.7637626158259734
CrystalFlow-gen,formula_BaCaCdGa_relaxed.cif,-0.0008337125,-6.168330277522257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCaCdGa_relaxed.cif,-0.36703604,BaCaCdGa,8.0,0.0
CrystalFlow-gen,formula_Ba3Tl_relaxed.cif,-0.0014196485,-0.1308484743700661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Tl_relaxed.cif,-0.2560431,Ba3Tl,4.75,1.299038105676658
CrystalFlow-gen,formula_Al2V3O9_relaxed.cif,0.9998925,-2.413591676094802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2V3O9_relaxed.cif,-2.5976615,Al2V3O9,2.5714285714285716,0.9035079029052513
CrystalFlow-gen,formula_Ba2SrMoO6_relaxed.cif,1.00077,-0.6755164577747629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrMoO6_relaxed.cif,-2.8546424,Ba2SrMoO6,2.8,2.227105745132009
CrystalFlow-gen,formula_Ba2Lu4Se7_relaxed.cif,1.000619,-0.3472754399652583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Lu4Se7_relaxed.cif,-2.1055567,Ba2Lu4Se7,4.461538461538462,2.373422864698694
CrystalFlow-gen,formula_Al(Mo3S)2_relaxed.cif,-0.0005221106,-0.1078865690157753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al(Mo3S)2_relaxed.cif,-0.47230375,Al(Mo3S)2,4.333333333333333,1.5634719199411433
CrystalFlow-gen,formula_BaSrTaO5_relaxed.cif,0.997962,-0.2636511114630047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrTaO5_relaxed.cif,-2.8963397,BaSrTaO5,2.625,1.7275343701356567
CrystalFlow-gen,formula_Al3Cu2Se3_relaxed.cif,1.000174,-0.153907813999714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Cu2Se3_relaxed.cif,-0.5094483,Al3Cu2Se3,4.875,0.7806247497997998
CrystalFlow-gen,formula_B_relaxed.cif,0.00026670098,-1.4364435503809083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B_relaxed.cif,0.079224855,B,4.6923076923076925,1.0658774200423862
CrystalFlow-gen,formula_AsRuF7_relaxed.cif,1.0010309,-0.5063698563371244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AsRuF7_relaxed.cif,-2.2313156,AsRuF7,1.7777777777777777,1.227262335243029
CrystalFlow-gen,formula_BaTbSi_relaxed.cif,-0.0008088425,-7.513289501741124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaTbSi_relaxed.cif,-0.110429525,BaTbSi,6.0,4.242640687119285
CrystalFlow-gen,formula_Al2Fe3H7_relaxed.cif,-0.001444608,-0.0564622946856071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Fe3H7_relaxed.cif,-0.21094698,Al2Fe3H7,3.25,1.4215601757693317
CrystalFlow-gen,formula_AgSe3_relaxed.cif,0.9992807,-0.0542159606901783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgSe3_relaxed.cif,-0.26089388,AgSe3,2.1666666666666665,0.9860132971832694
CrystalFlow-gen,formula_Ba13PbAu6_relaxed.cif,-0.0002142787,-4.0085277525928544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba13PbAu6_relaxed.cif,-0.5675969,Ba13PbAu6,4.15,1.6815171720800237
CrystalFlow-gen,formula_BaU2(SeS)3_relaxed.cif,0.0020646602,-0.0530154019949334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaU2(SeS)3_relaxed.cif,-1.5016522,BaU2(SeS)3,2.6666666666666665,2.0
CrystalFlow-gen,formula_Ba3Er2(SbO4)3_relaxed.cif,0.9987638,-0.1146081890203547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Er2(SbO4)3_relaxed.cif,-2.5543451,Ba3Er2(SbO4)3,2.55,1.9358460682605942
CrystalFlow-gen,formula_BaB8S5_relaxed.cif,0.9996556,-0.4647331896767102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaB8S5_relaxed.cif,-0.8081206,BaB8S5,2.9285714285714284,1.4374722712498649
CrystalFlow-gen,formula_BaNaZr2Al4O12_relaxed.cif,1.0012007,-6.48272131531677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNaZr2Al4O12_relaxed.cif,-3.33854,BaNaZr2Al4O12,2.4,1.3190905958272918
CrystalFlow-gen,formula_Ag10P5Rh_relaxed.cif,0.0034702495,-0.0257854212945814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag10P5Rh_relaxed.cif,-0.08648955,Ag10P5Rh,2.9375,1.3448396744593758
CrystalFlow-gen,formula_Ba2InTeO6_relaxed.cif,1.0008371,-5.844805331198826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2InTeO6_relaxed.cif,-2.415558,Ba2InTeO6,4.8,3.919183588453085
CrystalFlow-gen,formula_Ac5YCd2_relaxed.cif,3.5826117e-05,-0.0196966706868308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac5YCd2_relaxed.cif,-0.13731155,Ac5YCd2,6.25,3.072051431861127
CrystalFlow-gen,formula_Ba2VInO6_relaxed.cif,0.9995531,-0.471172412898846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2VInO6_relaxed.cif,-2.310106,Ba2VInO6,2.4,1.854723699099141
CrystalFlow-gen,formula_Al3Zn(CrS4)2_relaxed.cif,-0.00022954494,-0.0999521782452876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Zn(CrS4)2_relaxed.cif,-1.1956389,Al3Zn(CrS4)2,4.428571428571429,0.8206518066482901
CrystalFlow-gen,formula_BaCaHf2F11_relaxed.cif,1.0013769,-0.1966465615215638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCaHf2F11_relaxed.cif,-4.207072,BaCaHf2F11,2.4,1.8184242262647805
CrystalFlow-gen,formula_Ag3AuO4_relaxed.cif,-0.0037022457,-1.2697306400041584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3AuO4_relaxed.cif,-0.43371096,Ag3AuO4,4.0,0.0
CrystalFlow-gen,formula_Al3Se5_relaxed.cif,1.0006804,-0.1068096107204206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Se5_relaxed.cif,-1.0117054,Al3Se5,3.25,0.9682458365518543
CrystalFlow-gen,formula_BaSr3Mn4O12_relaxed.cif,0.99713945,-0.7241077786211281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr3Mn4O12_relaxed.cif,-2.4054048,BaSr3Mn4O12,2.8,1.9390719429665315
CrystalFlow-gen,formula_AgF2_relaxed.cif,0.000668779,-0.9825332961560658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgF2_relaxed.cif,-1.3940538,AgF2,2.6666666666666665,0.9428090415820635
CrystalFlow-gen,formula_Ba4La(Ni2O5)2_relaxed.cif,0.9992007,-0.778007428220699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4La(Ni2O5)2_relaxed.cif,-1.9215297,Ba4La(Ni2O5)2,2.736842105263158,1.408325069501016
CrystalFlow-gen,formula_BaGdAgOsO6_relaxed.cif,0.0031341575,-3.474135758012961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaGdAgOsO6_relaxed.cif,-2.2915707,BaGdAgOsO6,2.4,1.4966629547095767
CrystalFlow-gen,formula_Ba4Bi3S9NF_relaxed.cif,1.0004215,-0.9268635871152592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Bi3S9NF_relaxed.cif,-1.6079208,Ba4Bi3S9NF,2.0555555555555554,1.3111581912451051
CrystalFlow-gen,formula_Ba3Co4W2O11_relaxed.cif,0.99866724,-0.1610548623272316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Co4W2O11_relaxed.cif,-1.9454039,Ba3Co4W2O11,3.0,1.140175425099138
CrystalFlow-gen,formula_AgRu_relaxed.cif,-0.0015806668,-1.869470861833532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgRu_relaxed.cif,0.78058934,AgRu,12.0,0.0
CrystalFlow-gen,formula_BaPr2Tl_relaxed.cif,-0.00013705716,-0.067297155163549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPr2Tl_relaxed.cif,-0.18040054,BaPr2Tl,5.75,2.680951323690902
CrystalFlow-gen,formula_Ba6Be2Bi4N_relaxed.cif,1.0051185,-0.0477307854906785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba6Be2Bi4N_relaxed.cif,-0.7895185,Ba6Be2Bi4N,2.0,1.6172150801252798
CrystalFlow-gen,formula_AlInIr3_relaxed.cif,0.00054315105,-0.0576228215214427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlInIr3_relaxed.cif,-0.37211543,AlInIr3,8.8,1.4696938456699067
CrystalFlow-gen,formula_AcTlXe2_relaxed.cif,-0.0012496933,-0.1776359960540878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcTlXe2_relaxed.cif,-0.5301084,AcTlXe2,2.5,1.6583123951777
CrystalFlow-gen,formula_Ba2YbSnO6_relaxed.cif,0.0010268278,-1.4232694173805194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YbSnO6_relaxed.cif,-2.6968908,Ba2YbSnO6,4.8,3.919183588453085
CrystalFlow-gen,formula_AlCrW2_relaxed.cif,0.00073122606,-1.6305102196496228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCrW2_relaxed.cif,-0.055320308,AlCrW2,8.5,0.5
CrystalFlow-gen,formula_AlSi6Mo11_relaxed.cif,0.00016959384,-2.218196217552842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlSi6Mo11_relaxed.cif,-0.32943577,AlSi6Mo11,7.333333333333333,2.309401076758503
CrystalFlow-gen,formula_AcLuIn2_relaxed.cif,-0.00059679896,-4.867261518564194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcLuIn2_relaxed.cif,-0.3980016,AcLuIn2,8.0,0.0
CrystalFlow-gen,formula_Ba2FeMoO6_relaxed.cif,0.9973345,-0.3910784179138553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2FeMoO6_relaxed.cif,-2.423964,Ba2FeMoO6,2.3,1.4866068747318506
CrystalFlow-gen,formula_BaNiS5_relaxed.cif,0.09645876,-0.1351313728321946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNiS5_relaxed.cif,-1.1076764,BaNiS5,3.142857142857143,2.166535841157586
CrystalFlow-gen,formula_Ba5Tl3O10_relaxed.cif,0.06701679,-0.4150759907527864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba5Tl3O10_relaxed.cif,-2.0325613,Ba5Tl3O10,2.7222222222222223,2.022252747022366
CrystalFlow-gen,formula_AlBO3F_relaxed.cif,1.0004286,-0.3705137499459793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlBO3F_relaxed.cif,-2.7069979,AlBO3F,1.6666666666666667,0.9428090415820634
CrystalFlow-gen,formula_Ag3MoO4_relaxed.cif,0.9988141,-0.2178454281776662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3MoO4_relaxed.cif,-1.1404287,Ag3MoO4,2.125,1.165922381636102
CrystalFlow-gen,formula_Ag2Sb3OsNO12_relaxed.cif,0.9964111,-0.2863815251852567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2Sb3OsNO12_relaxed.cif,-1.2641846,Ag2Sb3OsNO12,1.8421052631578947,1.0888505718724844
CrystalFlow-gen,formula_BaCaH3_relaxed.cif,0.99920714,-0.117559957383319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCaH3_relaxed.cif,-0.59716034,BaCaH3,2.8,0.9797958971132712
CrystalFlow-gen,formula_Ba2TbSbO6_relaxed.cif,0.9995096,-0.9602032983994332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TbSbO6_relaxed.cif,-3.071461,Ba2TbSbO6,4.2,4.354308211415448
CrystalFlow-gen,formula_AgGe2HO6_relaxed.cif,0.9988048,-0.6686012148159507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgGe2HO6_relaxed.cif,-1.4538921,AgGe2HO6,2.05,1.116915395184434
CrystalFlow-gen,formula_BaSmEuFeO5_relaxed.cif,0.0005892664,-0.7751942853699295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSmEuFeO5_relaxed.cif,-2.9624119,BaSmEuFeO5,3.3333333333333335,1.632993161855452
CrystalFlow-gen,formula_Ba7Rh4N7_relaxed.cif,-0.0007865876,-0.0192523074376539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba7Rh4N7_relaxed.cif,-0.6233423,Ba7Rh4N7,2.1666666666666665,0.7637626158259734
CrystalFlow-gen,formula_AlFe6Ge_relaxed.cif,-0.00040902942,-0.0172775431565664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlFe6Ge_relaxed.cif,-0.1527924,AlFe6Ge,12.0,0.0
CrystalFlow-gen,formula_Ba2SrTlBiO7_relaxed.cif,0.9967587,-0.7414413612480955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SrTlBiO7_relaxed.cif,-1.9813563,Ba2SrTlBiO7,2.75,1.920286436967152
CrystalFlow-gen,formula_BaYbSbO5F2_relaxed.cif,1.001245,-0.4941417537602361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaYbSbO5F2_relaxed.cif,-2.4444485,BaYbSbO5F2,2.5,2.202271554554524
CrystalFlow-gen,formula_AsSe_relaxed.cif,0.00039192662,-1.2701660186958317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AsSe_relaxed.cif,-0.1222685,AsSe,6.0,0.0
CrystalFlow-gen,formula_Ba4Li3Te2S3_relaxed.cif,0.99927664,-0.1150237660856486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba4Li3Te2S3_relaxed.cif,-1.7950858,Ba4Li3Te2S3,2.1666666666666665,0.8975274678557507
CrystalFlow-gen,formula_Al2Ga5O13_relaxed.cif,0.99935544,-0.9504988227933042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Ga5O13_relaxed.cif,-2.0905094,Al2Ga5O13,2.9,1.3
CrystalFlow-gen,formula_BaSiP8_relaxed.cif,1.0003498,-0.0207505629207293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSiP8_relaxed.cif,-0.24290548,BaSiP8,3.15,1.2359207094308275
CrystalFlow-gen,formula_AcInAu2_relaxed.cif,4.369393e-05,-5.8105172475218576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcInAu2_relaxed.cif,-0.6482009,AcInAu2,8.0,0.0
CrystalFlow-gen,formula_BaF2_relaxed.cif,1.0005401,-0.1696291257983064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaF2_relaxed.cif,-4.1228876,BaF2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Ba2V4O9F_relaxed.cif,0.99897826,-1.2064247587681094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2V4O9F_relaxed.cif,-2.7450688,Ba2V4O9F,2.5,1.3693063937629153
CrystalFlow-gen,formula_AcLa(AuC2)2_relaxed.cif,0.0008605346,-0.3452360965554428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcLa(AuC2)2_relaxed.cif,0.028495818,AcLa(AuC2)2,2.125,0.9270248108869579
CrystalFlow-gen,formula_BaO_relaxed.cif,-0.0044088364,-0.237111437271881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaO_relaxed.cif,-2.7776005,BaO,6.0,0.0
CrystalFlow-gen,formula_AsPRu_relaxed.cif,0.0028326102,-0.0756842682485957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AsPRu_relaxed.cif,-0.44730455,AsPRu,4.0,0.5773502691896257
CrystalFlow-gen,formula_Ag3S4O3_relaxed.cif,0.008161362,-0.3009100299707155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3S4O3_relaxed.cif,-0.83959365,Ag3S4O3,1.8,1.1661903789690602
CrystalFlow-gen,formula_Ba2Sr5CaSn4_relaxed.cif,0.61128426,-0.9935414647971008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Sr5CaSn4_relaxed.cif,-0.5961499,Ba2Sr5CaSn4,5.333333333333333,1.3743685418725535
CrystalFlow-gen,formula_BaNi4Te7_relaxed.cif,0.00052927434,-0.0557005708289759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNi4Te7_relaxed.cif,-0.59213656,BaNi4Te7,4.416666666666667,2.253084305765962
CrystalFlow-gen,formula_BaLiSm2Fe2(RuO5)2_relaxed.cif,0.0045733936,-0.4065713702910624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLiSm2Fe2(RuO5)2_relaxed.cif,-2.1517076,BaLiSm2Fe2(RuO5)2,2.8333333333333335,1.2133516482134197
CrystalFlow-gen,formula_Ac2AgHg_relaxed.cif,-0.00028720126,-3.8214887784996064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2AgHg_relaxed.cif,-0.34520918,Ac2AgHg,8.0,0.0
CrystalFlow-gen,formula_Ba7Tl2In7(GaGe)2_relaxed.cif,6.0070306e-05,-0.0288481968211532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba7Tl2In7(GaGe)2_relaxed.cif,-0.43052578,Ba7Tl2In7(GaGe)2,4.0,2.258317958127243
CrystalFlow-gen,formula_Ac2AlSi5Ir2_relaxed.cif,0.0013885945,-0.2119711907751833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2AlSi5Ir2_relaxed.cif,-0.72923684,Ac2AlSi5Ir2,5.2,2.227105745132009
CrystalFlow-gen,formula_BaAs2PbO7_relaxed.cif,0.9974879,-0.9032373065195316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAs2PbO7_relaxed.cif,-2.1225805,BaAs2PbO7,2.272727272727273,1.5427784316797402
CrystalFlow-gen,formula_AlCrFeTc_relaxed.cif,-0.00051411614,-6.49531412472607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCrFeTc_relaxed.cif,-0.033037484,AlCrFeTc,8.0,0.0
CrystalFlow-gen,formula_Ba3Ca2Sb2TeO12_relaxed.cif,0.999856,-0.2714717945106679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ca2Sb2TeO12_relaxed.cif,-2.518912,Ba3Ca2Sb2TeO12,2.35,1.6515144564913744
CrystalFlow-gen,formula_Ba3La2Ti2CuO12_relaxed.cif,0.9994694,-0.7817462887783158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3La2Ti2CuO12_relaxed.cif,-3.0601892,Ba3La2Ti2CuO12,2.25,1.4448183276799889
CrystalFlow-gen,formula_BaMg4As5_relaxed.cif,-0.0019806959,-0.3893418558771123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMg4As5_relaxed.cif,-0.64679915,BaMg4As5,4.4,0.8
CrystalFlow-gen,formula_BaHg_relaxed.cif,1.015737,-0.0269426274171412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaHg_relaxed.cif,-0.5133984,BaHg,3.6666666666666665,1.699673171197595
CrystalFlow-gen,formula_Al3WO8_relaxed.cif,1.0000917,-0.1685599062789133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3WO8_relaxed.cif,-2.8348272,Al3WO8,3.5,1.118033988749895
CrystalFlow-gen,formula_BaLaCoPdO6_relaxed.cif,0.9985461,-0.5218406552535672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLaCoPdO6_relaxed.cif,-2.0534837,BaLaCoPdO6,2.7,1.6462077633154328
CrystalFlow-gen,formula_Ba3NbO6_relaxed.cif,1.0002732,-0.2695633288361632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3NbO6_relaxed.cif,-3.0728998,Ba3NbO6,2.7,2.1
CrystalFlow-gen,formula_Ba2Ce4(CuSe3)3_relaxed.cif,0.99906886,-0.0493282311548089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Ce4(CuSe3)3_relaxed.cif,-1.7108544,Ba2Ce4(CuSe3)3,3.8333333333333335,2.362907813126304
CrystalFlow-gen,formula_Ba2CaSnO6_relaxed.cif,0.9981178,-0.3922630351731278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CaSnO6_relaxed.cif,-2.466269,Ba2CaSnO6,2.7,1.9519221295943134
CrystalFlow-gen,formula_Ac3La4Pr_relaxed.cif,-0.00037842244,-0.004194147953009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac3La4Pr_relaxed.cif,0.035356954,Ac3La4Pr,12.0,0.0
CrystalFlow-gen,formula_BaSr2WO6_relaxed.cif,0.9992107,-0.036190980084938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr2WO6_relaxed.cif,-2.9827232,BaSr2WO6,3.0,2.449489742783178
CrystalFlow-gen,formula_BaReO3_relaxed.cif,-0.0013256222,-2.053996028087321e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaReO3_relaxed.cif,-2.471629,BaReO3,4.8,3.919183588453085
CrystalFlow-gen,formula_Ba3Ti2WO8_relaxed.cif,0.99883854,-0.8406541379547419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Ti2WO8_relaxed.cif,-2.7827628,Ba3Ti2WO8,2.142857142857143,1.551825784457174
CrystalFlow-gen,formula_BaSb2P4O13_relaxed.cif,1.0002576,-0.6470039760849237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSb2P4O13_relaxed.cif,-2.1783984,BaSb2P4O13,2.0,1.0954451150103321
CrystalFlow-gen,formula_Ba8Bi2N3O_relaxed.cif,-0.0011333488,-0.1811846211198926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba8Bi2N3O_relaxed.cif,-0.9676007,Ba8Bi2N3O,2.4285714285714284,1.0497813183356477
CrystalFlow-gen,formula_Ac2MgHg_relaxed.cif,0.00026254728,-0.0210794760357668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2MgHg_relaxed.cif,-0.27196416,Ac2MgHg,6.5,3.570714214271425
CrystalFlow-gen,formula_Ba9Ga3Bi3As_relaxed.cif,0.002883941,-0.3903549479018885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba9Ga3Bi3As_relaxed.cif,-0.7512665,Ba9Ga3Bi3As,3.25,1.6007810593582121
CrystalFlow-gen,formula_Ba2O_relaxed.cif,-0.004328236,-8.015503177747285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2O_relaxed.cif,-1.8538648,Ba2O,4.0,1.632993161855452
CrystalFlow-gen,formula_Ba2YbH6O5F2_relaxed.cif,1.0019126,-0.4489516911912181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YbH6O5F2_relaxed.cif,-2.4365823,Ba2YbH6O5F2,2.3125,2.3377005261581303
CrystalFlow-gen,formula_Ag2(HO)3_relaxed.cif,0.99798036,-0.3030480601180013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag2(HO)3_relaxed.cif,-0.9168793,Ag2(HO)3,1.375,0.6959705453537527
CrystalFlow-gen,formula_Al3ZnPt_relaxed.cif,0.0009922162,-0.0450283880839878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3ZnPt_relaxed.cif,-0.5409841,Al3ZnPt,5.6,2.939387691339814
CrystalFlow-gen,formula_BaSr3EuW2O11_relaxed.cif,0.9993807,-0.2938926685405926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr3EuW2O11_relaxed.cif,-2.984299,BaSr3EuW2O11,2.5555555555555554,1.9782770905294282
CrystalFlow-gen,formula_AgBr3_relaxed.cif,-0.0039932057,-0.1851886191940424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgBr3_relaxed.cif,-0.65077955,AgBr3,3.0,0.7071067811865476
CrystalFlow-gen,formula_Ag3Sn4Ir5_relaxed.cif,0.00021480396,-0.9603500238497386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Sn4Ir5_relaxed.cif,-0.09335634,Ag3Sn4Ir5,6.666666666666667,1.7480147469502527
CrystalFlow-gen,formula_Ba2TmNb2O8_relaxed.cif,1.0012479,-0.7069655881470698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TmNb2O8_relaxed.cif,-3.3294258,Ba2TmNb2O8,2.1538461538461537,1.2307692307692308
CrystalFlow-gen,formula_Al2V3H2O9_relaxed.cif,0.99797094,-3.3419317782798426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2V3H2O9_relaxed.cif,-2.4731252,Al2V3H2O9,2.3125,1.3095204274848102
CrystalFlow-gen,formula_Ba3Pb3Cl11_relaxed.cif,1.0023583,-1.346631684215997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Pb3Cl11_relaxed.cif,-2.2204883,Ba3Pb3Cl11,3.8823529411764706,1.7109458320292925
CrystalFlow-gen,formula_AgSnGe_relaxed.cif,0.000291422,-0.6682402780591736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgSnGe_relaxed.cif,0.1782839,AgSnGe,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_BaSmGdPdO6_relaxed.cif,1.0003331,-0.166693444867093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSmGdPdO6_relaxed.cif,-2.8533518,BaSmGdPdO6,3.4,2.3748684174075834
CrystalFlow-gen,formula_AlCu3_relaxed.cif,0.0013388135,-1.0412958483975188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCu3_relaxed.cif,-0.17186595,AlCu3,12.0,0.0
CrystalFlow-gen,formula_Ba(HgGe)2_relaxed.cif,0.0007077642,-0.2486603322184812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba(HgGe)2_relaxed.cif,-0.29807353,Ba(HgGe)2,4.0,1.5491933384829668
CrystalFlow-gen,formula_BaB2F6_relaxed.cif,1.0023452,-1.6523518983506016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaB2F6_relaxed.cif,-3.4105182,BaB2F6,2.1666666666666665,1.9220937657784662
CrystalFlow-gen,formula_Ba2YO5_relaxed.cif,0.7349088,-0.340254184826002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2YO5_relaxed.cif,-2.497297,Ba2YO5,3.5,1.8027756377319946
CrystalFlow-gen,formula_AcTbTlIn_relaxed.cif,-0.0006323084,-2.482000363252403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcTbTlIn_relaxed.cif,-0.39883262,AcTbTlIn,8.0,0.0
CrystalFlow-gen,formula_Al5Tl(Pb2S5)2_relaxed.cif,1.0011679,-0.9767642467748588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al5Tl(Pb2S5)2_relaxed.cif,-1.1586641,Al5Tl(Pb2S5)2,2.7,0.9539392014169457
CrystalFlow-gen,formula_BaNa(BiO3)2_relaxed.cif,0.9984231,-0.6617706738595684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNa(BiO3)2_relaxed.cif,-1.6629754,BaNa(BiO3)2,2.5,1.118033988749895
CrystalFlow-gen,formula_Ac2Si2Ge3Pt4_relaxed.cif,0.00041416287,-0.7030140547078426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ac2Si2Ge3Pt4_relaxed.cif,-0.8499838,Ac2Si2Ge3Pt4,5.0,3.4902461491731755
CrystalFlow-gen,formula_Ba2CeU2Ti3O12_relaxed.cif,0.0030841008,-4.6994217677463446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CeU2Ti3O12_relaxed.cif,-3.3708727,Ba2CeU2Ti3O12,2.8,1.805547008526779
CrystalFlow-gen,formula_As2W_relaxed.cif,-0.0013320893,-3.327938559341786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_As2W_relaxed.cif,-0.09643381,As2W,5.0,1.7320508075688772
CrystalFlow-gen,formula_Ba2Cd2O3_relaxed.cif,0.99831283,-0.6122714031098424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Cd2O3_relaxed.cif,-2.039771,Ba2Cd2O3,2.142857142857143,1.5518257844571737
CrystalFlow-gen,formula_BaSrV3O9_relaxed.cif,1.0006891,-1.0004816785054569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrV3O9_relaxed.cif,-2.7828624,BaSrV3O9,2.142857142857143,1.9219462924391018
CrystalFlow-gen,formula_Ag3Br_relaxed.cif,1.0002471,-1.0073926760758467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Br_relaxed.cif,-0.08600666,Ag3Br,6.5,1.118033988749895
CrystalFlow-gen,formula_Al4B2W3C5_relaxed.cif,0.0021393225,-0.4330315949025524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al4B2W3C5_relaxed.cif,0.007486105,Al4B2W3C5,3.642857142857143,1.5402756180605588
CrystalFlow-gen,formula_AlHgF6_relaxed.cif,1.002118,-0.4591215566305992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlHgF6_relaxed.cif,-2.69124,AlHgF6,2.25,2.165063509461097
CrystalFlow-gen,formula_BaInGeS4_relaxed.cif,0.99981344,-0.2018301531702601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaInGeS4_relaxed.cif,-1.214009,BaInGeS4,2.4285714285714284,2.1285234893930483
CrystalFlow-gen,formula_Al3Si2_relaxed.cif,0.0012380444,-0.4432044415184515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3Si2_relaxed.cif,0.028679252,Al3Si2,4.8,0.9797958971132712
CrystalFlow-gen,formula_Ag3Sb3As2_relaxed.cif,0.002257634,-0.0877395056299471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Sb3As2_relaxed.cif,-0.007773176,Ag3Sb3As2,3.5,0.5
CrystalFlow-gen,formula_AlTl2Si3O10_relaxed.cif,1.0014693,-3.0982735949107267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlTl2Si3O10_relaxed.cif,-2.6008475,AlTl2Si3O10,2.3125,1.1575161985907585
CrystalFlow-gen,formula_Ba2In3Sn7_relaxed.cif,0.0005879402,-0.1651869440236565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2In3Sn7_relaxed.cif,-0.32504922,Ba2In3Sn7,5.5,2.9297326385411577
CrystalFlow-gen,formula_AlGaNi5Pd_relaxed.cif,7.932633e-05,-1.470923821618327e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlGaNi5Pd_relaxed.cif,-0.4064197,AlGaNi5Pd,12.0,0.0
CrystalFlow-gen,formula_AgMoS2_relaxed.cif,0.0016570836,-5.831373082769063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgMoS2_relaxed.cif,-0.8076743,AgMoS2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Ba3SrZr2FeO13_relaxed.cif,0.9988872,-0.7832879532157087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3SrZr2FeO13_relaxed.cif,-2.5310488,Ba3SrZr2FeO13,2.4,1.9595917942265422
CrystalFlow-gen,formula_BaZrPb3Cl13_relaxed.cif,1.0014783,-0.4170839301351741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaZrPb3Cl13_relaxed.cif,-1.9316013,BaZrPb3Cl13,2.2777777777777777,1.6263645742560495
CrystalFlow-gen,formula_B2IrBr7_relaxed.cif,0.99727786,-0.2151945895764887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B2IrBr7_relaxed.cif,-0.64013106,B2IrBr7,1.6,0.8
CrystalFlow-gen,formula_AlCuBiRhO4_relaxed.cif,0.0014229752,-0.0579031209765829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlCuBiRhO4_relaxed.cif,-1.6107309,AlCuBiRhO4,2.375,1.2183492931011204
CrystalFlow-gen,formula_AgH2O3_relaxed.cif,0.0021682754,-1.475807774793432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgH2O3_relaxed.cif,-0.5918544,AgH2O3,1.6666666666666667,1.1055415967851332
CrystalFlow-gen,formula_B3Pd13_relaxed.cif,-6.733462e-05,-0.1030243697627276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B3Pd13_relaxed.cif,-0.1420551,B3Pd13,2.0,1.5
CrystalFlow-gen,formula_AlZn2P2O7_relaxed.cif,0.99932504,-1.588261989047999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlZn2P2O7_relaxed.cif,-2.3969862,AlZn2P2O7,1.75,1.1636866703140785
CrystalFlow-gen,formula_BaCl2_relaxed.cif,1.0022378,-0.2472378591431654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCl2_relaxed.cif,-2.8734422,BaCl2,4.666666666666667,1.699673171197595
CrystalFlow-gen,formula_AlHg5PS9_relaxed.cif,1.0000842,-0.1872707555891953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlHg5PS9_relaxed.cif,-0.5845206,AlHg5PS9,2.1875,0.8816709987291178
CrystalFlow-gen,formula_BaCeUSO5_relaxed.cif,0.8646685,-2.3046103936021507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCeUSO5_relaxed.cif,-3.3000355,BaCeUSO5,2.2222222222222223,1.227262335243029
CrystalFlow-gen,formula_Ba3NaFe3O5F4_relaxed.cif,0.9996673,-0.213442228949064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3NaFe3O5F4_relaxed.cif,-2.722007,Ba3NaFe3O5F4,2.75,1.713913650100261
CrystalFlow-gen,formula_Al2O3_relaxed.cif,1.000421,-0.3132148324511988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2O3_relaxed.cif,-3.289385,Al2O3,3.2,0.7483314773547882
CrystalFlow-gen,formula_Ag4(SnTe2)5_relaxed.cif,0.110680975,-0.7523706098804146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag4(SnTe2)5_relaxed.cif,-0.16741039,Ag4(SnTe2)5,3.5789473684210527,1.1385951396202072
CrystalFlow-gen,formula_Ba3Pd5S8_relaxed.cif,1.0006155,-0.0447734468553081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Pd5S8_relaxed.cif,-1.2525238,Ba3Pd5S8,3.0625,1.818954026356906
CrystalFlow-gen,formula_AcTe_relaxed.cif,0.0007962063,-4.781878552164025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcTe_relaxed.cif,-1.6992394,AcTe,6.0,0.0
CrystalFlow-gen,formula_BaPtO3_relaxed.cif,0.9993372,-0.4572965123275582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaPtO3_relaxed.cif,-1.8969432,BaPtO3,3.0,2.0976176963403033
CrystalFlow-gen,formula_BaSr(SnAs2)2_relaxed.cif,0.99849725,-0.0586117488943732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSr(SnAs2)2_relaxed.cif,-0.6375287,BaSr(SnAs2)2,3.625,1.5761900266148114
CrystalFlow-gen,formula_Ba2PaBiO6_relaxed.cif,1.000407,-0.7028993927806307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2PaBiO6_relaxed.cif,-3.055863,Ba2PaBiO6,2.5,1.4317821063276353
CrystalFlow-gen,formula_Ba2CrWO6_relaxed.cif,0.0021410584,-1.534958505550945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CrWO6_relaxed.cif,-2.7101111,Ba2CrWO6,4.8,3.919183588453085
CrystalFlow-gen,formula_AlMoO4_relaxed.cif,0.9986967,-0.3349028318994597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlMoO4_relaxed.cif,-2.5629957,AlMoO4,2.5,1.1902380714238083
CrystalFlow-gen,formula_Ba2AlS5_relaxed.cif,1.0001318,-0.1241722460027394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2AlS5_relaxed.cif,-1.8164781,Ba2AlS5,2.75,2.384848003542364
CrystalFlow-gen,formula_Ba2SmZrO6_relaxed.cif,0.999027,-2.1304874811756083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2SmZrO6_relaxed.cif,-3.265655,Ba2SmZrO6,3.0,1.8973665961010275
CrystalFlow-gen,formula_Al5AuS10_relaxed.cif,1.0003581,-0.1064315333466171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al5AuS10_relaxed.cif,-1.1921016,Al5AuS10,3.0,1.0
CrystalFlow-gen,formula_Al2ZnPt_relaxed.cif,0.0008386634,-0.0990798108993598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2ZnPt_relaxed.cif,-0.46535313,Al2ZnPt,9.0,3.0
CrystalFlow-gen,formula_Al3FeO6_relaxed.cif,0.9997847,-0.2711513684012439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al3FeO6_relaxed.cif,-2.9884124,Al3FeO6,3.6,0.8
CrystalFlow-gen,formula_Ag3Rh_relaxed.cif,-0.00050236285,-9.113351953958152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag3Rh_relaxed.cif,0.1135658,Ag3Rh,12.0,0.0
CrystalFlow-gen,formula_Ba2CaNi3O8F_relaxed.cif,0.26920444,-7.049744721995986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2CaNi3O8F_relaxed.cif,-1.8607514,Ba2CaNi3O8F,3.2666666666666666,2.0154955277107964
CrystalFlow-gen,formula_Ba2Ti2VO7_relaxed.cif,0.002720002,-0.2947238024047707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Ti2VO7_relaxed.cif,-3.203242,Ba2Ti2VO7,3.5,3.122498999199199
CrystalFlow-gen,formula_Ba2Pr2(PdO3)3_relaxed.cif,1.0012867,-0.0889289050915876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Pr2(PdO3)3_relaxed.cif,-2.148562,Ba2Pr2(PdO3)3,2.625,1.4086784586980805
CrystalFlow-gen,formula_BaCe3Lu2O9_relaxed.cif,1.0004809,-1.5246635780034576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaCe3Lu2O9_relaxed.cif,-3.8271048,BaCe3Lu2O9,3.3333333333333335,1.776388345929897
CrystalFlow-gen,formula_AlV2Re_relaxed.cif,-0.0010700524,-6.730038842247177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlV2Re_relaxed.cif,-0.24461636,AlV2Re,8.0,0.0
CrystalFlow-gen,formula_BaLi3W2N7_relaxed.cif,1.0001979,-0.601161888683531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLi3W2N7_relaxed.cif,-0.83804274,BaLi3W2N7,2.5384615384615383,1.08240363688233
CrystalFlow-gen,formula_BaSrCaCu2O9_relaxed.cif,-0.0008062571,-3.2353712182418954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrCaCu2O9_relaxed.cif,-1.7068561,BaSrCaCu2O9,2.9285714285714284,2.3743957340849513
CrystalFlow-gen,formula_Ag(BrO4)2_relaxed.cif,1.0004971,-0.7561347328540261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ag(BrO4)2_relaxed.cif,-0.20424624,Ag(BrO4)2,1.6363636363636365,1.0679400113155209
CrystalFlow-gen,formula_Ba2LiWO6_relaxed.cif,0.99977374,-0.1545805841442135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2LiWO6_relaxed.cif,-2.6662958,Ba2LiWO6,2.9,1.6401219466856725
CrystalFlow-gen,formula_AgWO4_relaxed.cif,1.0006292,-0.3713936660482644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgWO4_relaxed.cif,-1.2968735,AgWO4,1.6666666666666667,1.0274023338281628
CrystalFlow-gen,formula_Ba2TlPbO2_relaxed.cif,-0.00038505718,-1.1715833817290076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TlPbO2_relaxed.cif,-1.8064301,Ba2TlPbO2,3.1666666666666665,1.0671873729054748
CrystalFlow-gen,formula_B2Mo2Au_relaxed.cif,0.000854373,-0.2395611292748767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_B2Mo2Au_relaxed.cif,0.01150991,B2Mo2Au,2.2,1.16619037896906
CrystalFlow-gen,formula_AlV6Ge_relaxed.cif,-0.0015210696,-6.3121413999854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlV6Ge_relaxed.cif,-0.24750607,AlV6Ge,4.5,4.330127018922194
CrystalFlow-gen,formula_Ba2TlRe(NF2)2_relaxed.cif,1.00022,-0.3331844915009873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2TlRe(NF2)2_relaxed.cif,-2.3380992,Ba2TlRe(NF2)2,2.2,1.1661903789690602
CrystalFlow-gen,formula_Ba2FeO4_relaxed.cif,0.99877703,-0.5159637833087766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2FeO4_relaxed.cif,-2.0782793,Ba2FeO4,3.142857142857143,1.6413036132965795
CrystalFlow-gen,formula_BaLi2Au4(CN2)3_relaxed.cif,1.0000571,-0.0526338178817808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaLi2Au4(CN2)3_relaxed.cif,-0.021995783,BaLi2Au4(CN2)3,1.9375,0.9662265521087692
CrystalFlow-gen,formula_Ba2AcAu_relaxed.cif,-0.0001203008,-0.0379521907599528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2AcAu_relaxed.cif,-0.42442763,Ba2AcAu,2.75,0.82915619758885
CrystalFlow-gen,formula_AlB3_relaxed.cif,1.0045472,-0.2667959654827045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlB3_relaxed.cif,-0.02810575,AlB3,4.125,0.7806247497997998
CrystalFlow-gen,formula_BaAg(Bi2O)2_relaxed.cif,0.0035145953,-1.378029471667971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAg(Bi2O)2_relaxed.cif,-1.0808042,BaAg(Bi2O)2,3.625,1.79843682124227
CrystalFlow-gen,formula_Ba2NdWO6_relaxed.cif,1.0002056,-0.3177067100592273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2NdWO6_relaxed.cif,-3.0942137,Ba2NdWO6,3.0,2.449489742783178
CrystalFlow-gen,formula_BaRh2O3_relaxed.cif,-0.004094232,-1.2817044767299213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaRh2O3_relaxed.cif,-1.4080062,BaRh2O3,3.6666666666666665,2.0548046676563256
CrystalFlow-gen,formula_Be4CrRh_relaxed.cif,-0.00028287992,-0.0833897813951872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Be4CrRh_relaxed.cif,-0.31417453,Be4CrRh,7.833333333333333,1.4624940645653537
CrystalFlow-gen,formula_Al2Tl2VO7_relaxed.cif,-0.075490445,-3.0235316853184777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al2Tl2VO7_relaxed.cif,-2.2725313,Al2Tl2VO7,2.5,1.0408329997330663
CrystalFlow-gen,formula_AcInAg2_relaxed.cif,-0.00073378906,-0.4891917505876143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcInAg2_relaxed.cif,-0.32106626,AcInAg2,8.0,0.0
CrystalFlow-gen,formula_AgAuO2_relaxed.cif,-0.0028318986,-1.966619310207789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgAuO2_relaxed.cif,-0.28859043,AgAuO2,4.0,0.0
CrystalFlow-gen,formula_AcLa8GeBi4_relaxed.cif,-0.00093108416,-4.3824272335264657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AcLa8GeBi4_relaxed.cif,-0.786729,AcLa8GeBi4,4.5,1.880349511584026
CrystalFlow-gen,formula_AsO2_relaxed.cif,1.0009133,-0.816836759772602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AsO2_relaxed.cif,-1.6215261,AsO2,2.111111111111111,1.048220125784067
CrystalFlow-gen,formula_Ba2ZrWO6_relaxed.cif,0.0005524829,-0.259782699021824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2ZrWO6_relaxed.cif,-3.1005921,Ba2ZrWO6,4.8,3.919183588453085
CrystalFlow-gen,formula_BaMnBiO6_relaxed.cif,0.9999025,-0.3381164446770169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaMnBiO6_relaxed.cif,-1.7267625,BaMnBiO6,2.4444444444444446,2.2166597048066667
CrystalFlow-gen,formula_AlAg_relaxed.cif,0.0010627396,-5.53145795433476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlAg_relaxed.cif,-0.047437772,AlAg,12.0,0.0
CrystalFlow-gen,formula_BaAl3In_relaxed.cif,-0.00015292317,-0.0554577704011802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaAl3In_relaxed.cif,-0.26918876,BaAl3In,6.8,2.638181191654584
CrystalFlow-gen,formula_AgBrF7_relaxed.cif,1.0001853,-0.4649406715693131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgBrF7_relaxed.cif,-1.3245884,AgBrF7,1.6666666666666667,0.816496580927726
CrystalFlow-gen,formula_AlRh_relaxed.cif,-0.0006571077,6.23170630943665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AlRh_relaxed.cif,-1.091636,AlRh,8.0,0.0
CrystalFlow-gen,formula_BaThPb3SeO6_relaxed.cif,0.99873877,-0.8914610039402012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaThPb3SeO6_relaxed.cif,-2.151274,BaThPb3SeO6,1.9166666666666667,0.9537935951882998
CrystalFlow-gen,formula_AgBiO2_relaxed.cif,0.9966397,-0.1469790988902776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_AgBiO2_relaxed.cif,-1.0852097,AgBiO2,2.0,1.224744871391589
CrystalFlow-gen,formula_Ba3Sr4B2N7_relaxed.cif,1.0015048,-0.0958188431168375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba3Sr4B2N7_relaxed.cif,-1.029899,Ba3Sr4B2N7,2.3125,1.260890062614501
CrystalFlow-gen,formula_BaSrTbReO6_relaxed.cif,-0.00014806911,-0.1364531048455782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaSrTbReO6_relaxed.cif,-3.0741684,BaSrTbReO6,3.0,2.449489742783178
CrystalFlow-gen,formula_BaNa2La(FeO3)2_relaxed.cif,0.99962103,-0.239691187094062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_BaNa2La(FeO3)2_relaxed.cif,-2.2693043,BaNa2La(FeO3)2,2.5,1.118033988749895
CrystalFlow-gen,formula_Al5Fe9Si2_relaxed.cif,-0.00015291572,-0.0229768888664465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Al5Fe9Si2_relaxed.cif,-0.33894694,Al5Fe9Si2,7.4375,2.060605190229317
CrystalFlow-gen,formula_Ba2H8BrClO4_relaxed.cif,0.9994066,-0.5445186163945321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2H8BrClO4_relaxed.cif,-1.5398722,Ba2H8BrClO4,1.5625,0.7043392293490403
CrystalFlow-gen,formula_Ba2Cu5Ge3_relaxed.cif,-3.794208e-05,-1.4917145363510476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part0/formula_Ba2Cu5Ge3_relaxed.cif,-0.29041308,Ba2Cu5Ge3,4.7,1.676305461424021
CrystalFlow-gen,formula_Cu2Se2O7_relaxed.cif,1.0005908,-0.2647356366354131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2Se2O7_relaxed.cif,-1.0176381,Cu2Se2O7,2.3636363636363638,0.9791208740244552
CrystalFlow-gen,formula_Er8Al5Co3_relaxed.cif,-0.00076265633,-8.239848433577834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er8Al5Co3_relaxed.cif,-0.40594113,Er8Al5Co3,2.0625,1.0288798520721456
CrystalFlow-gen,formula_Eu(NiGe)2_relaxed.cif,6.8455935e-05,-4.2763346120809975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu(NiGe)2_relaxed.cif,-0.55979097,Eu(NiGe)2,6.4,4.800000000000001
CrystalFlow-gen,formula_Er11Ga2Sn5_relaxed.cif,-0.00020650402,-0.0447907026329893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er11Ga2Sn5_relaxed.cif,-0.6294261,Er11Ga2Sn5,4.722222222222222,1.5918387535438228
CrystalFlow-gen,formula_CsCa2Ag2F9_relaxed.cif,0.9996326,-0.2498463598190423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCa2Ag2F9_relaxed.cif,-2.8402276,CsCa2Ag2F9,2.857142857142857,1.4568627181693672
CrystalFlow-gen,formula_Cs2Cd3SO6_relaxed.cif,1.0012227,-0.4862059279255479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Cd3SO6_relaxed.cif,-1.5962614,Cs2Cd3SO6,1.9166666666666667,0.9537935951882998
CrystalFlow-gen,formula_Cs(BiO2)2_relaxed.cif,1.0015385,-0.4178672124224493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs(BiO2)2_relaxed.cif,-1.6341804,Cs(BiO2)2,2.5,1.1801936887041646
CrystalFlow-gen,formula_Cs2La2SbF13_relaxed.cif,1.0005854,-0.9963673980077828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2La2SbF13_relaxed.cif,-3.5785654,Cs2La2SbF13,2.1666666666666665,1.8027756377319948
CrystalFlow-gen,formula_CsLi3Y3Ti2O9_relaxed.cif,0.42479354,-0.056641863912548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLi3Y3Ti2O9_relaxed.cif,-3.1028483,CsLi3Y3Ti2O9,3.0,1.9436506316151
CrystalFlow-gen,formula_CsRbNaAlICl5_relaxed.cif,1.0005746,-0.3899410574765805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRbNaAlICl5_relaxed.cif,-2.0037708,CsRbNaAlICl5,1.6,0.8
CrystalFlow-gen,formula_DyBeS2_relaxed.cif,0.00061639026,-0.0206260556904253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyBeS2_relaxed.cif,-1.784308,DyBeS2,3.5,1.8027756377319946
CrystalFlow-gen,formula_Cs2F_relaxed.cif,0.99329627,-0.179019106403407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2F_relaxed.cif,-2.0207288,Cs2F,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Er2MgCd3_relaxed.cif,-0.0023955293,-1.121119519197154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2MgCd3_relaxed.cif,-0.28000087,Er2MgCd3,11.333333333333334,0.9428090415820634
CrystalFlow-gen,formula_Cs2ZrNb3O12_relaxed.cif,1.0017476,-1.0182307251491776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2ZrNb3O12_relaxed.cif,-2.7507617,Cs2ZrNb3O12,2.0,1.5634719199411433
CrystalFlow-gen,formula_Cu5Sn_relaxed.cif,0.001081448,-1.317670457139961e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu5Sn_relaxed.cif,0.08922364,Cu5Sn,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Dy2Ta10Al7Ge_relaxed.cif,0.00026906654,-6.119547628930522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Ta10Al7Ge_relaxed.cif,-0.29584408,Dy2Ta10Al7Ge,7.2,2.0149441679609885
CrystalFlow-gen,formula_CsTe5I4_relaxed.cif,0.9987551,-0.0396079409375407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTe5I4_relaxed.cif,-0.69282246,CsTe5I4,2.0,1.224744871391589
CrystalFlow-gen,formula_Dy3Si4Rh5_relaxed.cif,0.00045926124,-0.0146261713894169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Si4Rh5_relaxed.cif,-1.0270361,Dy3Si4Rh5,4.833333333333333,1.724013405464767
CrystalFlow-gen,formula_DySbPt2_relaxed.cif,-0.0011356845,-0.1979469030402025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DySbPt2_relaxed.cif,-1.0464056,DySbPt2,5.375,1.5761900266148114
CrystalFlow-gen,formula_ErO2_relaxed.cif,0.7608074,-5.029521603197487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErO2_relaxed.cif,-3.0423362,ErO2,6.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_DyCo5_relaxed.cif,-0.0025295243,-5.932474385588109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCo5_relaxed.cif,0.0018231869,DyCo5,7.0,1.0
CrystalFlow-gen,formula_Cs2BiI7_relaxed.cif,0.9998716,-0.1278542254873043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2BiI7_relaxed.cif,-1.1520255,Cs2BiI7,2.9,2.947880594596735
CrystalFlow-gen,formula_Er3Mg2Ti2Ga2O11_relaxed.cif,1.0002221,-0.4483340132138025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Mg2Ti2Ga2O11_relaxed.cif,-3.0893247,Er3Mg2Ti2Ga2O11,2.7,1.2688577540449522
CrystalFlow-gen,formula_DyY2Tl_relaxed.cif,-0.0011610314,-6.258523028897834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyY2Tl_relaxed.cif,-0.23083282,DyY2Tl,9.0,3.3166247903554
CrystalFlow-gen,formula_Eu2C3_relaxed.cif,0.0013266057,-1.8898233450180242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2C3_relaxed.cif,-0.08450989,Eu2C3,3.2,2.3151673805580453
CrystalFlow-gen,formula_Er2MgIr_relaxed.cif,-5.3275377e-05,-6.043935804062868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2MgIr_relaxed.cif,-0.5221607,Er2MgIr,8.0,0.0
CrystalFlow-gen,formula_CsS3_relaxed.cif,1.0002772,-0.373502400258453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsS3_relaxed.cif,-0.87541854,CsS3,3.125,2.5708704751503917
CrystalFlow-gen,formula_Cs2NaNbCl6_relaxed.cif,-0.0020926297,-1.04233228855033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaNbCl6_relaxed.cif,-2.049539,Cs2NaNbCl6,4.2,4.354308211415448
CrystalFlow-gen,formula_ErSnPt_relaxed.cif,0.00043961033,-8.97936434068289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErSnPt_relaxed.cif,-1.0867038,ErSnPt,8.0,2.943920288775949
CrystalFlow-gen,formula_Dy3Al5Ag4_relaxed.cif,0.0006834939,-0.7635579894299575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Al5Ag4_relaxed.cif,-0.40367305,Dy3Al5Ag4,5.833333333333333,1.7716909687891083
CrystalFlow-gen,formula_DyGa3Rh2_relaxed.cif,-0.0007627234,-0.0632490893197918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyGa3Rh2_relaxed.cif,-0.810532,DyGa3Rh2,6.0,2.8284271247461903
CrystalFlow-gen,formula_Cs3(VCl5)2_relaxed.cif,0.87800074,-1.3494817858022767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3(VCl5)2_relaxed.cif,-1.9528165,Cs3(VCl5)2,2.0,1.3662601021279464
CrystalFlow-gen,formula_Eu(AsRh)4_relaxed.cif,-0.0017076395,-0.9303062322702316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu(AsRh)4_relaxed.cif,-0.70404375,Eu(AsRh)4,4.333333333333333,1.247219128924647
CrystalFlow-gen,formula_CsCrF6_relaxed.cif,0.9809841,-0.8895741236185625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCrF6_relaxed.cif,-2.6478832,CsCrF6,3.0,3.774917217635375
CrystalFlow-gen,formula_Cs2TlPbF6_relaxed.cif,0.00044976175,-6.4130558455783575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2TlPbF6_relaxed.cif,-2.681619,Cs2TlPbF6,4.0,2.5298221281347035
CrystalFlow-gen,formula_Er2H7(NO2)2_relaxed.cif,0.9989228,-0.1230910241024524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2H7(NO2)2_relaxed.cif,-1.691507,Er2H7(NO2)2,1.4,0.6110100926607788
CrystalFlow-gen,formula_ErAlC_relaxed.cif,0.00013490021,-0.0558562617415161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAlC_relaxed.cif,-0.3706422,ErAlC,3.0,0.0
CrystalFlow-gen,formula_Er3Ni4Sn3Ge2_relaxed.cif,0.0005204752,-1.2916920266940477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ni4Sn3Ge2_relaxed.cif,-0.6056299,Er3Ni4Sn3Ge2,4.25,1.920286436967152
CrystalFlow-gen,formula_Dy(YS2)3_relaxed.cif,0.9988874,-0.0936737142829362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy(YS2)3_relaxed.cif,-2.4023457,Dy(YS2)3,4.95,1.6575584454250776
CrystalFlow-gen,formula_DyGa5Rh_relaxed.cif,-0.0009886138,-0.1531693894263206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyGa5Rh_relaxed.cif,-0.5583024,DyGa5Rh,5.571428571428571,4.746642207381757
CrystalFlow-gen,formula_Cs2GdMnCl6_relaxed.cif,1.0017731,-0.0315682559928136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2GdMnCl6_relaxed.cif,-2.2557359,Cs2GdMnCl6,3.4,3.4985711369071804
CrystalFlow-gen,formula_Er4Al4Si3Rh_relaxed.cif,-0.000117551535,-0.1216245455149013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er4Al4Si3Rh_relaxed.cif,-0.72743237,Er4Al4Si3Rh,4.0,1.8257418583505538
CrystalFlow-gen,formula_Cs(NiBr3)2_relaxed.cif,0.9978026,-0.0261417040239098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs(NiBr3)2_relaxed.cif,-1.1970744,Cs(NiBr3)2,2.6666666666666665,2.211083193570267
CrystalFlow-gen,formula_ErP2IrRh_relaxed.cif,-0.00010457635,-0.907484868750388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErP2IrRh_relaxed.cif,-0.9884676,ErP2IrRh,3.6,1.3564659966250538
CrystalFlow-gen,formula_ErCuSb2_relaxed.cif,-0.0006782189,-0.2121781207959321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErCuSb2_relaxed.cif,-0.62709737,ErCuSb2,4.875,3.585997071945263
CrystalFlow-gen,formula_DyCdGa2_relaxed.cif,-0.0013048947,-0.3556848444779191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCdGa2_relaxed.cif,-0.4575391,DyCdGa2,6.5,3.5
CrystalFlow-gen,formula_ErTmPd2_relaxed.cif,0.00047837943,-1.2510090565067784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErTmPd2_relaxed.cif,-0.9180994,ErTmPd2,8.0,0.0
CrystalFlow-gen,formula_Cu5Pd2O7_relaxed.cif,-0.0016397834,-0.0252961940898986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu5Pd2O7_relaxed.cif,-0.86199117,Cu5Pd2O7,3.2857142857142856,0.6998542122237652
CrystalFlow-gen,formula_Cs3GeI6_relaxed.cif,0.9994544,-0.2405770972679022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3GeI6_relaxed.cif,-1.2923979,Cs3GeI6,2.8,1.9390719429665317
CrystalFlow-gen,formula_Cs2LiPbF6_relaxed.cif,-0.002696786,-6.321466779991618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiPbF6_relaxed.cif,-2.8597207,Cs2LiPbF6,4.5,4.05585995813465
CrystalFlow-gen,formula_DyCoO3_relaxed.cif,1.0000422,-0.06515642170688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCoO3_relaxed.cif,-2.5702136,DyCoO3,2.9,1.7291616465790582
CrystalFlow-gen,formula_Cs4Sn(PbCl4)3_relaxed.cif,1.0006024,-0.6614547002760262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs4Sn(PbCl4)3_relaxed.cif,-1.8624042,Cs4Sn(PbCl4)3,2.4,1.6852299546352716
CrystalFlow-gen,formula_Cu5(SeO4)3_relaxed.cif,-7.753074e-05,-0.3502388396761612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu5(SeO4)3_relaxed.cif,-0.9681145,Cu5(SeO4)3,2.55,0.9733961166965892
CrystalFlow-gen,formula_Er(H3C2)3_relaxed.cif,0.99885774,-1.5892736464498034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er(H3C2)3_relaxed.cif,-0.19184482,Er(H3C2)3,1.375,0.8569568250501305
CrystalFlow-gen,formula_CsCl2_relaxed.cif,1.0040567,-5.941997748004502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCl2_relaxed.cif,-1.6271865,CsCl2,4.0,2.8284271247461903
CrystalFlow-gen,formula_DyZr_relaxed.cif,-5.2955e-05,-0.1304717733466054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyZr_relaxed.cif,0.105036765,DyZr,12.0,0.0
CrystalFlow-gen,formula_Cs2InS2_relaxed.cif,0.00063038245,-4.5021795446999295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2InS2_relaxed.cif,-1.1665503,Cs2InS2,3.2,1.6
CrystalFlow-gen,formula_CsRb2ScI6_relaxed.cif,0.99789,-0.0798548808422516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb2ScI6_relaxed.cif,-1.6040089,CsRb2ScI6,2.7,2.147091055358389
CrystalFlow-gen,formula_Er11Fe2CoRu2_relaxed.cif,-0.000977993,-0.0356100707963906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er11Fe2CoRu2_relaxed.cif,-0.21705243,Er11Fe2CoRu2,3.0625,1.4347800354061246
CrystalFlow-gen,formula_Cs3BiCl6_relaxed.cif,1.0017377,-7.52509560833896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3BiCl6_relaxed.cif,-1.984,Cs3BiCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_Dy3Mn2Sn_relaxed.cif,-0.0020804368,-0.0528397133782915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Mn2Sn_relaxed.cif,-0.1573422,Dy3Mn2Sn,6.333333333333333,1.3743685418725535
CrystalFlow-gen,formula_Cs2SrLaO6_relaxed.cif,0.99997187,-1.644561954073956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2SrLaO6_relaxed.cif,-2.0869796,Cs2SrLaO6,3.3,2.3259406699226015
CrystalFlow-gen,formula_Cs2LiSmCl6_relaxed.cif,1.0010293,-0.2688079393951214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiSmCl6_relaxed.cif,-2.4697924,Cs2LiSmCl6,2.6,1.7435595774162693
CrystalFlow-gen,formula_ErIn3_relaxed.cif,0.00045406446,-0.6540444312039156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErIn3_relaxed.cif,-0.34567228,ErIn3,8.5,2.179449471770337
CrystalFlow-gen,formula_Er3Al2Cu7_relaxed.cif,0.00026796386,-0.0255237834701887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Al2Cu7_relaxed.cif,-0.35535198,Er3Al2Cu7,6.416666666666667,2.1392496088322392
CrystalFlow-gen,formula_ErSi3PdRu_relaxed.cif,0.0001969412,-2.596829231515087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErSi3PdRu_relaxed.cif,-0.7675468,ErSi3PdRu,4.833333333333333,1.2133516482134197
CrystalFlow-gen,formula_Cs2P3H2O9_relaxed.cif,1.0010338,-0.5787141470521198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2P3H2O9_relaxed.cif,-2.391219,Cs2P3H2O9,2.25,1.4361406616345072
CrystalFlow-gen,formula_Er2CuSn3Ir_relaxed.cif,0.001716096,-1.990203658996493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2CuSn3Ir_relaxed.cif,-0.6282533,Er2CuSn3Ir,3.857142857142857,2.231499907401901
CrystalFlow-gen,formula_CuAgGe3_relaxed.cif,-0.0002925694,-0.5297625491220952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuAgGe3_relaxed.cif,0.18497202,CuAgGe3,6.2,1.7204650534085253
CrystalFlow-gen,formula_Er3Ga8Co3_relaxed.cif,-0.00081642345,-0.0383546602042765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ga8Co3_relaxed.cif,-0.52181643,Er3Ga8Co3,5.428571428571429,2.9450754468697573
CrystalFlow-gen,formula_DyTm3Cu8_relaxed.cif,7.298961e-05,-0.0249019661592715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyTm3Cu8_relaxed.cif,-0.2796102,DyTm3Cu8,5.5,2.3979157616563596
CrystalFlow-gen,formula_DyCd2Ga_relaxed.cif,-0.0010402426,-0.0233955971943338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCd2Ga_relaxed.cif,-0.39230078,DyCd2Ga,11.375,1.1110243021644486
CrystalFlow-gen,formula_CsRbInBiI6_relaxed.cif,0.9988165,-0.0711612284172218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRbInBiI6_relaxed.cif,-0.9010062,CsRbInBiI6,2.1,1.374772708486752
CrystalFlow-gen,formula_CsNpBi3(OF4)3_relaxed.cif,1.0008839,-0.4771305515782251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNpBi3(OF4)3_relaxed.cif,-2.662243,CsNpBi3(OF4)3,1.75,1.2196310917650468
CrystalFlow-gen,formula_ErInRh_relaxed.cif,0.00012982637,-0.0281577276513679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErInRh_relaxed.cif,-0.7344998,ErInRh,5.111111111111111,1.2862041003100249
CrystalFlow-gen,formula_DySnIr_relaxed.cif,0.0007103719,-0.0656464827842669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DySnIr_relaxed.cif,-0.8189887,DySnIr,4.833333333333333,2.3033791601808753
CrystalFlow-gen,formula_CsEu2CoNiW2O11_relaxed.cif,0.005975783,-0.3269687701478571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsEu2CoNiW2O11_relaxed.cif,-2.2202265,CsEu2CoNiW2O11,2.4444444444444446,1.3425606637327303
CrystalFlow-gen,formula_CsRb2BiCl6_relaxed.cif,1.0007162,-0.0615686930455722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb2BiCl6_relaxed.cif,-1.9483128,CsRb2BiCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_Er2Co2SiGe_relaxed.cif,0.00038445368,-7.840588216353702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Co2SiGe_relaxed.cif,-0.7139069,Er2Co2SiGe,5.333333333333333,1.885618083164127
CrystalFlow-gen,formula_ErCo2_relaxed.cif,-0.0027913004,-5.169568380838316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErCo2_relaxed.cif,-0.22535893,ErCo2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Dy3Ga4Pd3_relaxed.cif,-0.00043946505,-0.6693998438398967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Ga4Pd3_relaxed.cif,-0.83513355,Dy3Ga4Pd3,5.9,2.118962010041709
CrystalFlow-gen,formula_CuGe2Cl7_relaxed.cif,1.0020953,-0.3104882704518311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuGe2Cl7_relaxed.cif,-1.2510207,CuGe2Cl7,1.9,1.044030650891055
CrystalFlow-gen,formula_CsSn2Cl7_relaxed.cif,1.0001094,-0.2203320418437615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsSn2Cl7_relaxed.cif,-1.5972136,CsSn2Cl7,2.0,1.5491933384829668
CrystalFlow-gen,formula_CuBiS3_relaxed.cif,0.99696183,-0.130910621023512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuBiS3_relaxed.cif,-0.54790646,CuBiS3,2.6,2.0591260281974
CrystalFlow-gen,formula_CsRb2TbCl6_relaxed.cif,0.99987984,-0.1776090980487249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb2TbCl6_relaxed.cif,-2.5714633,CsRb2TbCl6,2.7,2.1
CrystalFlow-gen,formula_Er4U3O13_relaxed.cif,0.99848676,-2.074609596673932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er4U3O13_relaxed.cif,-3.7817702,Er4U3O13,3.2,1.2884098726725124
CrystalFlow-gen,formula_Cs(Nb3Br5)2_relaxed.cif,0.998966,-0.1465543337393362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs(Nb3Br5)2_relaxed.cif,-0.71144414,Cs(Nb3Br5)2,4.0588235294117645,2.0427947475512163
CrystalFlow-gen,formula_CsZrTe4_relaxed.cif,1.000923,-0.0208657003425057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsZrTe4_relaxed.cif,-0.98625827,CsZrTe4,4.0,2.48327740429189
CrystalFlow-gen,formula_DyBIr3_relaxed.cif,-0.0009107329,-2.1130978573686066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyBIr3_relaxed.cif,-0.75679386,DyBIr3,4.8,3.919183588453085
CrystalFlow-gen,formula_CsSrTaSbO6_relaxed.cif,0.9982772,-8.532925742840137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsSrTaSbO6_relaxed.cif,-2.7554808,CsSrTaSbO6,2.8,2.3151673805580453
CrystalFlow-gen,formula_Cs2KCoF6_relaxed.cif,1.0013416,-2.1040444896131243e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KCoF6_relaxed.cif,-2.7429876,Cs2KCoF6,4.2,4.354308211415448
CrystalFlow-gen,formula_Dy2TiB3(SbO6)2_relaxed.cif,0.9996704,-0.3429813698256118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2TiB3(SbO6)2_relaxed.cif,-2.8918905,Dy2TiB3(SbO6)2,2.3,1.5198684153570663
CrystalFlow-gen,formula_Er2AlAg_relaxed.cif,0.0004369691,-0.8165881198566308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2AlAg_relaxed.cif,-0.35090294,Er2AlAg,8.0,0.0
CrystalFlow-gen,formula_Er11Pd5_relaxed.cif,0.00039374083,-0.033956464335737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er11Pd5_relaxed.cif,-0.6118072,Er11Pd5,3.9375,1.9515618744994994
CrystalFlow-gen,formula_ErTaRe4_relaxed.cif,-0.0009348467,-0.0386578361939725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErTaRe4_relaxed.cif,-0.10780202,ErTaRe4,6.5,2.140872096444188
CrystalFlow-gen,formula_Cs2TlInCl6_relaxed.cif,1.0006655,-0.1674900553451827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2TlInCl6_relaxed.cif,-1.827773,Cs2TlInCl6,2.4,2.1540659228538015
CrystalFlow-gen,formula_Cu2SeO4_relaxed.cif,-0.0012119375,-0.6033874833523346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2SeO4_relaxed.cif,-1.0531452,Cu2SeO4,2.7142857142857144,1.2777531299998799
CrystalFlow-gen,formula_ErZnCu2Pd_relaxed.cif,-0.00022219867,-0.7242455901255326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErZnCu2Pd_relaxed.cif,-0.45160982,ErZnCu2Pd,6.6,2.244994432064365
CrystalFlow-gen,formula_Cs2NbV2WO12_relaxed.cif,1.0000887,-0.3043887059264119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NbV2WO12_relaxed.cif,-2.4276845,Cs2NbV2WO12,1.8333333333333333,1.0137937550497031
CrystalFlow-gen,formula_Cs2MoCl7_relaxed.cif,1.0008187,-0.0892057293426208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2MoCl7_relaxed.cif,-1.7449931,Cs2MoCl7,1.8,1.5362291495737217
CrystalFlow-gen,formula_CsK2OF_relaxed.cif,0.9983022,-0.5356491574477916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsK2OF_relaxed.cif,-2.0155876,CsK2OF,3.2,0.9797958971132712
CrystalFlow-gen,formula_DyRe3_relaxed.cif,-0.0010308996,-6.546874806724265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyRe3_relaxed.cif,-0.15632686,DyRe3,6.5,1.6583123951777
CrystalFlow-gen,formula_Cu2H6O7_relaxed.cif,0.9994633,-2.97394226663592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2H6O7_relaxed.cif,-1.025218,Cu2H6O7,1.5333333333333334,1.0241527663824812
CrystalFlow-gen,formula_CsTlCl3_relaxed.cif,0.0008036792,-4.772815222047852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTlCl3_relaxed.cif,-1.7317505,CsTlCl3,4.8,3.919183588453085
CrystalFlow-gen,formula_Eu2SbPt_relaxed.cif,-0.0005027205,-0.0558687720161917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2SbPt_relaxed.cif,-1.1174691,Eu2SbPt,3.0,0.7071067811865476
CrystalFlow-gen,formula_Cu5Ge2O9_relaxed.cif,-0.00048979,-0.0689058440292518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu5Ge2O9_relaxed.cif,-1.2870265,Cu5Ge2O9,2.625,1.0532687216470449
CrystalFlow-gen,formula_Dy12Co5Sn_relaxed.cif,-0.00068654865,-6.58623666891171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy12Co5Sn_relaxed.cif,-0.26580867,Dy12Co5Sn,2.9444444444444446,2.1723571995574615
CrystalFlow-gen,formula_Dy2Ge_relaxed.cif,-0.0006485544,-6.507635334533482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Ge_relaxed.cif,-0.72814476,Dy2Ge,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Cs2SI3_relaxed.cif,0.9991498,-0.1434623190724411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2SI3_relaxed.cif,-1.1925951,Cs2SI3,4.666666666666667,2.6246692913372702
CrystalFlow-gen,formula_Eu4UTe5H4_relaxed.cif,-8.264929e-05,-0.019488583567672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu4UTe5H4_relaxed.cif,-1.372386,Eu4UTe5H4,3.5,1.8027756377319946
CrystalFlow-gen,formula_Cs2LiAs3F14_relaxed.cif,1.0021713,-0.8667644987627894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiAs3F14_relaxed.cif,-2.74326,Cs2LiAs3F14,2.35,2.1041625412500817
CrystalFlow-gen,formula_Er2ZnSi2Ge_relaxed.cif,-0.0013909563,-0.0982195923257712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2ZnSi2Ge_relaxed.cif,-0.5034119,Er2ZnSi2Ge,4.833333333333333,2.1147629234082532
CrystalFlow-gen,formula_ErTmTe2_relaxed.cif,-0.0005149245,-8.254065901710517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErTmTe2_relaxed.cif,-1.0159616,ErTmTe2,8.0,0.0
CrystalFlow-gen,formula_ErAl_relaxed.cif,2.944842e-05,-7.372759541081623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAl_relaxed.cif,-0.4125105,ErAl,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Cs2BiCl7_relaxed.cif,1.0018922,-0.3700675722569455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2BiCl7_relaxed.cif,-1.6274389,Cs2BiCl7,2.3,2.051828452868319
CrystalFlow-gen,formula_Cs2Sn3F12_relaxed.cif,1.0017319,-0.5448239070315206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Sn3F12_relaxed.cif,-2.9139137,Cs2Sn3F12,2.235294117647059,2.1012436587637353
CrystalFlow-gen,formula_Er2Ge3Pd_relaxed.cif,-0.0002194941,-7.136599271100994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Ge3Pd_relaxed.cif,-0.7626591,Er2Ge3Pd,5.833333333333333,2.793842435706702
CrystalFlow-gen,formula_ErBi(PdS2)2_relaxed.cif,0.9994694,-0.0941133029665696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErBi(PdS2)2_relaxed.cif,-1.1698176,ErBi(PdS2)2,3.0,1.4142135623730951
CrystalFlow-gen,formula_Er5Fe3P3Pb_relaxed.cif,-0.0011037812,-0.0998811156052163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er5Fe3P3Pb_relaxed.cif,-0.9377619,Er5Fe3P3Pb,4.25,1.963203164898291
CrystalFlow-gen,formula_Er3Ni9Sn3As5_relaxed.cif,-9.8820776e-05,-0.0070816697438945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ni9Sn3As5_relaxed.cif,-0.5766644,Er3Ni9Sn3As5,5.0,1.5491933384829668
CrystalFlow-gen,formula_ErU2WF14_relaxed.cif,0.9996965,-0.1970824034396879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErU2WF14_relaxed.cif,-3.774136,ErU2WF14,2.8333333333333335,2.1666666666666665
CrystalFlow-gen,formula_CsZnIn3_relaxed.cif,-0.0020473748,-0.9195791450627104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsZnIn3_relaxed.cif,-0.078830875,CsZnIn3,8.4,0.7999999999999999
CrystalFlow-gen,formula_DyInPdF_relaxed.cif,-0.0002502948,-1.6673959961387297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyInPdF_relaxed.cif,-1.6374595,DyInPdF,1.5,0.5
CrystalFlow-gen,formula_Eu2Ga3Ag2P2Se9_relaxed.cif,0.9962591,-0.034734809586312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2Ga3Ag2P2Se9_relaxed.cif,-0.93171406,Eu2Ga3Ag2P2Se9,2.5555555555555554,1.2570787221094177
CrystalFlow-gen,formula_Er9Sc3Si6GeC_relaxed.cif,-0.0009606704,-0.0191831697703732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er9Sc3Si6GeC_relaxed.cif,-0.69775295,Er9Sc3Si6GeC,3.85,2.1277922830953213
CrystalFlow-gen,formula_Cs2PdS7_relaxed.cif,1.0001258,-0.1561889107085581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2PdS7_relaxed.cif,-0.86607563,Cs2PdS7,2.6,1.9595917942265428
CrystalFlow-gen,formula_CsK2BrF6_relaxed.cif,0.9994501,-0.9563435812405836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsK2BrF6_relaxed.cif,-2.273874,CsK2BrF6,1.8,0.8717797887081348
CrystalFlow-gen,formula_Er3P4Pd7_relaxed.cif,-0.0006243922,-0.7919999887083974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3P4Pd7_relaxed.cif,-1.0075037,Er3P4Pd7,5.214285714285714,3.027931199175235
CrystalFlow-gen,formula_ErThAgRu_relaxed.cif,-1.2896955e-05,-3.2318158447473255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErThAgRu_relaxed.cif,-0.34496808,ErThAgRu,8.0,0.0
CrystalFlow-gen,formula_Eu4Er8Co5Sb_relaxed.cif,-0.0001976043,-0.2513500956154704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu4Er8Co5Sb_relaxed.cif,-0.2838385,Eu4Er8Co5Sb,2.5,1.3437096247164249
CrystalFlow-gen,formula_CrFe2Ru_relaxed.cif,-0.00039385632,-0.6239727550213466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrFe2Ru_relaxed.cif,0.0007651895,CrFe2Ru,12.0,0.0
CrystalFlow-gen,formula_Cs3LiPaBr5_relaxed.cif,0.9973937,-0.2603208614950768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3LiPaBr5_relaxed.cif,-1.7665352,Cs3LiPaBr5,2.5,1.6881943016134133
CrystalFlow-gen,formula_DyErZn2_relaxed.cif,-0.0012527928,-6.488625507407736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyErZn2_relaxed.cif,-0.3372552,DyErZn2,8.0,0.0
CrystalFlow-gen,formula_CrNiSe2_relaxed.cif,-0.0005756393,-0.1178841100117547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrNiSe2_relaxed.cif,-0.36059946,CrNiSe2,4.375,1.2183492931011204
CrystalFlow-gen,formula_Cu5O3_relaxed.cif,-0.002754189,-0.7034946751601209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu5O3_relaxed.cif,-0.67511916,Cu5O3,3.0,1.118033988749895
CrystalFlow-gen,formula_Cs3NpS5Cl_relaxed.cif,1.000682,-0.1422127413189779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3NpS5Cl_relaxed.cif,-1.4392912,Cs3NpS5Cl,2.2,1.5362291495737217
CrystalFlow-gen,formula_Cs4Sn3Cl13_relaxed.cif,1.0013098,-0.2408686078498091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs4Sn3Cl13_relaxed.cif,-1.7846998,Cs4Sn3Cl13,2.15,1.6515144564913744
CrystalFlow-gen,formula_Cs2CaNdCl6_relaxed.cif,1.0003836,-0.3770059700538723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2CaNdCl6_relaxed.cif,-2.6128542,Cs2CaNdCl6,3.4,1.8
CrystalFlow-gen,formula_CrPd2Pt_relaxed.cif,-0.00086549297,-2.1757013299223552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrPd2Pt_relaxed.cif,-0.122366324,CrPd2Pt,12.0,0.0
CrystalFlow-gen,formula_Cs2NaBiCl6_relaxed.cif,1.0005059,-0.4382702655718088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaBiCl6_relaxed.cif,-1.9598219,Cs2NaBiCl6,3.8,2.227105745132009
CrystalFlow-gen,formula_Dy2Zn3PS8_relaxed.cif,1.0005424,-0.2277598846361881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Zn3PS8_relaxed.cif,-1.4265667,Dy2Zn3PS8,2.5714285714285716,1.4982983545287878
CrystalFlow-gen,formula_ErAg_relaxed.cif,0.00020781904,-0.1955060132916229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAg_relaxed.cif,-0.34310177,ErAg,8.0,0.0
CrystalFlow-gen,formula_Dy5S7_relaxed.cif,0.99859536,-0.0774151927057013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy5S7_relaxed.cif,-2.394281,Dy5S7,4.583333333333333,0.8620067027323832
CrystalFlow-gen,formula_Cs2LiAsBr6_relaxed.cif,0.99907494,-0.53331015305468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiAsBr6_relaxed.cif,-1.5299573,Cs2LiAsBr6,2.8,2.039607805437114
CrystalFlow-gen,formula_DyCuS2_relaxed.cif,1.0020957,-0.8217394144842942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCuS2_relaxed.cif,-1.633388,DyCuS2,3.125,1.79843682124227
CrystalFlow-gen,formula_Cs2I3Br2_relaxed.cif,0.9983307,-0.3498726169337909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2I3Br2_relaxed.cif,-1.1083425,Cs2I3Br2,2.5714285714285716,1.5907898179514348
CrystalFlow-gen,formula_Cs2PtBr7_relaxed.cif,0.9968209,-0.2031424220511473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2PtBr7_relaxed.cif,-1.206383,Cs2PtBr7,2.5,2.202271554554524
CrystalFlow-gen,formula_Cs3Fe(AgS3)2_relaxed.cif,0.99926865,-0.0906803564824674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Fe(AgS3)2_relaxed.cif,-0.9062139,Cs3Fe(AgS3)2,2.75,1.6393596310755
CrystalFlow-gen,formula_Cs3Ba4O7_relaxed.cif,0.999259,-0.0053152641709293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Ba4O7_relaxed.cif,-2.168699,Cs3Ba4O7,3.642857142857143,1.7971065179155892
CrystalFlow-gen,formula_Eu5Ag2As7Rh2_relaxed.cif,-0.0006156191,-0.0241279284019848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu5Ag2As7Rh2_relaxed.cif,-0.8562168,Eu5Ag2As7Rh2,3.75,2.165063509461097
CrystalFlow-gen,formula_Cs3Pb4Se7_relaxed.cif,0.99996686,-0.2502813137752713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Pb4Se7_relaxed.cif,-0.9208567,Cs3Pb4Se7,2.9285714285714284,1.7098156005122607
CrystalFlow-gen,formula_Cu3PH3O7_relaxed.cif,-0.0005077794,-0.2135747952635195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3PH3O7_relaxed.cif,-1.3611693,Cu3PH3O7,1.7857142857142858,1.0809104250301114
CrystalFlow-gen,formula_Er3Sn4Pd3_relaxed.cif,0.0005922839,-0.8050606894652663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Sn4Pd3_relaxed.cif,-0.8308966,Er3Sn4Pd3,5.2,3.31058907144937
CrystalFlow-gen,formula_DyCo2SiNi2_relaxed.cif,-0.0013549849,-1.7049900265064963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCo2SiNi2_relaxed.cif,-0.48859265,DyCo2SiNi2,8.333333333333334,2.6874192494328506
CrystalFlow-gen,formula_Er2MgAl_relaxed.cif,-0.00022782758,-7.972374344953362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2MgAl_relaxed.cif,-0.23553231,Er2MgAl,8.0,0.0
CrystalFlow-gen,formula_Eu5Ga9_relaxed.cif,-0.0010841936,-0.0386405573922702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu5Ga9_relaxed.cif,-0.5800952,Eu5Ga9,4.714285714285714,1.6225452416572212
CrystalFlow-gen,formula_Er3Ga7Fe3_relaxed.cif,-0.0007025488,-0.0333835659508461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ga7Fe3_relaxed.cif,-0.45306948,Er3Ga7Fe3,5.3076923076923075,2.12619614785927
CrystalFlow-gen,formula_Cs3LaCu2(TeSe)2_relaxed.cif,1.0004449,-0.4093610982923404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3LaCu2(TeSe)2_relaxed.cif,-1.1893723,Cs3LaCu2(TeSe)2,2.9,1.6401219466856725
CrystalFlow-gen,formula_Cu3Ag5TeS3_relaxed.cif,1.0015535,-0.1607769581816126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3Ag5TeS3_relaxed.cif,-0.26108187,Cu3Ag5TeS3,2.6666666666666665,1.0274023338281628
CrystalFlow-gen,formula_Cs2Te5O11_relaxed.cif,0.99928045,-0.558912236595414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Te5O11_relaxed.cif,-1.6155114,Cs2Te5O11,1.8888888888888888,1.1493422703098446
CrystalFlow-gen,formula_CsBa4Si8O5_relaxed.cif,0.9988059,-0.0314131086903902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBa4Si8O5_relaxed.cif,-1.5099622,CsBa4Si8O5,1.9444444444444444,0.5241100628920335
CrystalFlow-gen,formula_Dy2GaO3_relaxed.cif,-0.00081315637,-0.3730716002314322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2GaO3_relaxed.cif,-3.1499686,Dy2GaO3,4.666666666666667,1.4907119849998596
CrystalFlow-gen,formula_DyMn2Ga3_relaxed.cif,-0.0015919507,-0.7753830084776089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMn2Ga3_relaxed.cif,-0.34823668,DyMn2Ga3,5.416666666666667,2.5644470922381863
CrystalFlow-gen,formula_CsH3PdCl_relaxed.cif,0.9980242,-0.0962587494784455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsH3PdCl_relaxed.cif,-0.6800666,CsH3PdCl,2.1666666666666665,2.1921577396609844
CrystalFlow-gen,formula_Cs3Sr2Fe2O7_relaxed.cif,0.9985776,-0.1913764034752457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Sr2Fe2O7_relaxed.cif,-2.0128748,Cs3Sr2Fe2O7,2.5714285714285716,1.6781914463529615
CrystalFlow-gen,formula_Eu3Cu5Se8_relaxed.cif,0.9997361,-0.0216410232818573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3Cu5Se8_relaxed.cif,-1.096433,Eu3Cu5Se8,3.8125,1.8445443204217133
CrystalFlow-gen,formula_Cs2ScTlI6_relaxed.cif,0.99839365,-0.0818201801484232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2ScTlI6_relaxed.cif,-1.4244534,Cs2ScTlI6,2.4,1.7435595774162693
CrystalFlow-gen,formula_Dy2CuTe5_relaxed.cif,1.0003322,-0.1347838575444896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2CuTe5_relaxed.cif,-0.8851608,Dy2CuTe5,3.0,2.29128784747792
CrystalFlow-gen,formula_Eu4As3Pt5_relaxed.cif,-0.0010184795,-4.6681294769548174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu4As3Pt5_relaxed.cif,-1.0657874,Eu4As3Pt5,3.8333333333333335,1.7240134054647667
CrystalFlow-gen,formula_CuF3_relaxed.cif,-0.0010056943,-0.892772830536135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuF3_relaxed.cif,-1.623477,CuF3,2.0,0.8660254037844386
CrystalFlow-gen,formula_Eu2Ge_relaxed.cif,-0.0005269572,-0.8833932781458577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2Ge_relaxed.cif,-0.59267217,Eu2Ge,7.333333333333333,3.6817870057290873
CrystalFlow-gen,formula_Er3GaPt4_relaxed.cif,-0.0011499152,-0.8297341077775577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3GaPt4_relaxed.cif,-1.1559768,Er3GaPt4,5.5,3.640054944640259
CrystalFlow-gen,formula_Eu3GaSi2_relaxed.cif,-8.285418e-05,-0.0149292818926965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3GaSi2_relaxed.cif,-0.58719224,Eu3GaSi2,4.166666666666667,2.266911751455907
CrystalFlow-gen,formula_CsNaAlVO5_relaxed.cif,1.000606,-0.5141180158999622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNaAlVO5_relaxed.cif,-2.5533473,CsNaAlVO5,2.4444444444444446,1.5713484026367723
CrystalFlow-gen,formula_CsAu_relaxed.cif,-0.0016192719,-0.0112436686364624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsAu_relaxed.cif,-0.304921,CsAu,3.3333333333333335,2.0548046676563256
CrystalFlow-gen,formula_DyEr3_relaxed.cif,-0.0008515008,-0.0007215463275694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyEr3_relaxed.cif,0.01654245,DyEr3,12.0,0.0
CrystalFlow-gen,formula_Cs2RbAgF6_relaxed.cif,1.000062,-0.446844064000488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbAgF6_relaxed.cif,-2.433476,Cs2RbAgF6,2.8,1.7776388834631176
CrystalFlow-gen,formula_Dy2Cd3Te7_relaxed.cif,0.99811697,-0.5516048303744306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Cd3Te7_relaxed.cif,-0.87534297,Dy2Cd3Te7,3.9166666666666665,1.3819269959814167
CrystalFlow-gen,formula_DyRh2_relaxed.cif,-0.0012661628,-9.156759058844997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyRh2_relaxed.cif,-0.7344223,DyRh2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Cs3Ge5Se8_relaxed.cif,0.29407164,-2.674216513049498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Ge5Se8_relaxed.cif,-0.5071583,Cs3Ge5Se8,2.5,1.1726039399558574
CrystalFlow-gen,formula_Cu2MoO4_relaxed.cif,1.0009898,-0.4145259892056703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2MoO4_relaxed.cif,-1.4009593,Cu2MoO4,2.2857142857142856,0.7953949089757174
CrystalFlow-gen,formula_DyCo3Si2_relaxed.cif,0.0004658103,-1.9023423726413893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCo3Si2_relaxed.cif,-0.7029427,DyCo3Si2,7.0,5.0
CrystalFlow-gen,formula_Cs5Eu2Cl9_relaxed.cif,0.99960756,-0.0213861937856858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5Eu2Cl9_relaxed.cif,-2.5326228,Cs5Eu2Cl9,3.3125,1.9273929931386593
CrystalFlow-gen,formula_Cs2RbTlBr6_relaxed.cif,0.9983535,-0.1713739960259106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbTlBr6_relaxed.cif,-1.6145037,Cs2RbTlBr6,3.0,2.449489742783178
CrystalFlow-gen,formula_Cs3BF6_relaxed.cif,1.0001588,-0.9816204877418452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3BF6_relaxed.cif,-3.129171,Cs3BF6,2.9,1.6401219466856725
CrystalFlow-gen,formula_Eu2CdAg_relaxed.cif,-0.0012800619,-8.635941758560507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2CdAg_relaxed.cif,-0.325281,Eu2CdAg,8.0,0.0
CrystalFlow-gen,formula_Cs2Re2MoO13_relaxed.cif,0.9990628,-0.5354150215692071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Re2MoO13_relaxed.cif,-2.0619187,Cs2Re2MoO13,1.9444444444444444,1.614937983749848
CrystalFlow-gen,formula_Cs2C5S7_relaxed.cif,1.0004132,-0.3721514866696537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2C5S7_relaxed.cif,-0.2199508,Cs2C5S7,1.4285714285714286,0.82065180664829
CrystalFlow-gen,formula_DyBiPt_relaxed.cif,-0.0015890822,-5.5782628492596594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyBiPt_relaxed.cif,-1.006644,DyBiPt,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Dy2Si4Ir_relaxed.cif,8.524582e-05,-0.1224550476919287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Si4Ir_relaxed.cif,-0.7847593,Dy2Si4Ir,5.714285714285714,3.989782869648269
CrystalFlow-gen,formula_Cs2(InBi)3_relaxed.cif,-0.0006450601,-0.0622196711703952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2(InBi)3_relaxed.cif,-0.26481664,Cs2(InBi)3,4.875,2.2603926650031405
CrystalFlow-gen,formula_Cs3PmCl6_relaxed.cif,0.9998822,-0.4703056423105281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3PmCl6_relaxed.cif,-2.5439045,Cs3PmCl6,2.2,1.5362291495737217
CrystalFlow-gen,formula_DyBiSN2_relaxed.cif,0.99837744,-1.88521575427242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyBiSN2_relaxed.cif,-0.8175076,DyBiSN2,2.6,1.624807680927192
CrystalFlow-gen,formula_CrIn2(SO)2_relaxed.cif,0.0003287159,-0.9513169985619608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrIn2(SO)2_relaxed.cif,-1.34653,CrIn2(SO)2,2.5714285714285716,1.049781318335648
CrystalFlow-gen,formula_Er2Ga5_relaxed.cif,-0.00038944185,-0.0368201016841779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Ga5_relaxed.cif,-0.5357859,Er2Ga5,4.785714285714286,1.933855195811555
CrystalFlow-gen,formula_Cs3Rb2Sc3OF11_relaxed.cif,1.000636,-0.1012972443927577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Rb2Sc3OF11_relaxed.cif,-3.6613493,Cs3Rb2Sc3OF11,2.05,1.2439855304624727
CrystalFlow-gen,formula_CuPt_relaxed.cif,-0.0016195178,-7.092889071980653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuPt_relaxed.cif,-0.19906177,CuPt,12.0,0.0
CrystalFlow-gen,formula_Eu(GeIr)2_relaxed.cif,8.364767e-05,-0.2442304961051911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu(GeIr)2_relaxed.cif,-0.65583193,Eu(GeIr)2,5.2,2.4000000000000004
CrystalFlow-gen,formula_CsRbAsSe2O7_relaxed.cif,0.9996549,-0.6453817947231962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRbAsSe2O7_relaxed.cif,-1.6473693,CsRbAsSe2O7,1.8333333333333333,0.7993052538854533
CrystalFlow-gen,formula_Cu2P2(PbO3)3_relaxed.cif,0.9978243,-0.7502491626558291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2P2(PbO3)3_relaxed.cif,-1.9494277,Cu2P2(PbO3)3,1.75,1.0897247358851685
CrystalFlow-gen,formula_Dy2B7Ir9_relaxed.cif,0.00030587614,-0.0648051921683962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2B7Ir9_relaxed.cif,-0.5006006,Dy2B7Ir9,2.888888888888889,1.696037502497083
CrystalFlow-gen,formula_Cs2KTiI6_relaxed.cif,0.0006779134,-0.3551744704112458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KTiI6_relaxed.cif,-1.3907449,Cs2KTiI6,3.0,2.449489742783178
CrystalFlow-gen,formula_Cs3XeCl6_relaxed.cif,0.9999248,-0.1770763851649969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3XeCl6_relaxed.cif,-1.5144824,Cs3XeCl6,2.4,1.2
CrystalFlow-gen,formula_CsKTlBF6_relaxed.cif,1.0006071,-0.9076651864004276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKTlBF6_relaxed.cif,-2.9939811,CsKTlBF6,2.8,1.7204650534085253
CrystalFlow-gen,formula_DyPd3_relaxed.cif,-0.0004763119,-9.039685475004137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyPd3_relaxed.cif,-0.90656304,DyPd3,12.0,0.0
CrystalFlow-gen,formula_DyTmRh2_relaxed.cif,-0.0012204349,-6.789680637271104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyTmRh2_relaxed.cif,-0.9346955,DyTmRh2,8.0,0.0
CrystalFlow-gen,formula_Cs2KF7_relaxed.cif,1.0036273,-0.4444603564088517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KF7_relaxed.cif,-2.0059898,Cs2KF7,2.8,2.3579652245103193
CrystalFlow-gen,formula_Eu3N_relaxed.cif,-0.0021350235,-0.0184705373219318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3N_relaxed.cif,-0.6893163,Eu3N,4.5,1.5
CrystalFlow-gen,formula_Cs2LiSnF6_relaxed.cif,0.9919075,-7.135830108647785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiSnF6_relaxed.cif,-2.9635615,Cs2LiSnF6,2.8,2.3151673805580453
CrystalFlow-gen,formula_Cs5SnTe4(PdI3)2_relaxed.cif,1.000646,-0.0195242126993503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5SnTe4(PdI3)2_relaxed.cif,-1.0354608,Cs5SnTe4(PdI3)2,3.1666666666666665,1.9790570145063195
CrystalFlow-gen,formula_Cs3Zn4I3_relaxed.cif,0.9958317,-0.0881853465290901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Zn4I3_relaxed.cif,-0.85683274,Cs3Zn4I3,3.0,2.280350850198276
CrystalFlow-gen,formula_ErU2Mn3(FeP3)3_relaxed.cif,-9.412691e-05,-1.3020490587931286e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErU2Mn3(FeP3)3_relaxed.cif,-0.80719745,ErU2Mn3(FeP3)3,3.7777777777777777,1.2717247935843996
CrystalFlow-gen,formula_CsTa2S5_relaxed.cif,1.0004182,-0.1739328843283753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTa2S5_relaxed.cif,-1.434166,CsTa2S5,2.875,3.2185982973959333
CrystalFlow-gen,formula_Cs4Sb3ICl12_relaxed.cif,1.0020591,-0.2519826812300778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs4Sb3ICl12_relaxed.cif,-1.689071,Cs4Sb3ICl12,2.1,1.5459624833740306
CrystalFlow-gen,formula_CsCrCl3_relaxed.cif,0.0038959086,-1.7620334175729542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCrCl3_relaxed.cif,-1.8080792,CsCrCl3,4.8,3.919183588453085
CrystalFlow-gen,formula_Cs2CrCl4F_relaxed.cif,0.914191,-1.0808467900581875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2CrCl4F_relaxed.cif,-2.0284367,Cs2CrCl4F,2.0,1.3228756555322954
CrystalFlow-gen,formula_Cs3V3S6(ClO2)2_relaxed.cif,1.0008441,-0.3888161742520193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3V3S6(ClO2)2_relaxed.cif,-1.7255559,Cs3V3S6(ClO2)2,1.3333333333333333,0.5773502691896257
CrystalFlow-gen,formula_CsBaMn3O8_relaxed.cif,0.99938726,-0.7089786680356291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBaMn3O8_relaxed.cif,-1.9541862,CsBaMn3O8,3.0,1.7541160386140584
CrystalFlow-gen,formula_Cs2ScCo3F12_relaxed.cif,1.0014224,-1.087157217431167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2ScCo3F12_relaxed.cif,-2.8924315,Cs2ScCo3F12,2.7777777777777777,1.8121673811444545
CrystalFlow-gen,formula_CsK3FeCl5_relaxed.cif,0.99721074,-0.1093658133973251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsK3FeCl5_relaxed.cif,-1.922987,CsK3FeCl5,2.8,1.2489995996796797
CrystalFlow-gen,formula_Cs7K_relaxed.cif,-0.0027233511,-0.383662836529772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs7K_relaxed.cif,-0.1460442,Cs7K,3.25,1.0897247358851685
CrystalFlow-gen,formula_DyV4O9_relaxed.cif,0.9984944,-0.2799428214595229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyV4O9_relaxed.cif,-2.777044,DyV4O9,3.0,1.6035674514745464
CrystalFlow-gen,formula_DyLu3F12_relaxed.cif,1.0010107,-0.3825758480459038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyLu3F12_relaxed.cif,-4.4905906,DyLu3F12,3.125,1.6909686573085854
CrystalFlow-gen,formula_Cs3(RbSb2)2_relaxed.cif,0.9983249,-0.0192130545239798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3(RbSb2)2_relaxed.cif,-0.43847612,Cs3(RbSb2)2,3.7777777777777777,1.9309052441091963
CrystalFlow-gen,formula_CrF3_relaxed.cif,1.0035546,-0.7761673390416176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrF3_relaxed.cif,-2.9526553,CrF3,2.8333333333333335,1.674979270186815
CrystalFlow-gen,formula_DyAg2Te4Mo_relaxed.cif,-0.0008617677,-0.1092243694563338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAg2Te4Mo_relaxed.cif,-0.68907535,DyAg2Te4Mo,4.0,2.598076211353316
CrystalFlow-gen,formula_Cs3B9S3O_relaxed.cif,0.9991952,-0.0276373092933802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3B9S3O_relaxed.cif,-0.7808384,Cs3B9S3O,2.125,0.8569568250501305
CrystalFlow-gen,formula_CrSnRu_relaxed.cif,-0.0007079989,4.3176543053926095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrSnRu_relaxed.cif,0.31639516,CrSnRu,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_DyGaIr_relaxed.cif,-0.0009936616,-0.0274382520222574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyGaIr_relaxed.cif,-0.87617123,DyGaIr,5.333333333333333,3.299831645537222
CrystalFlow-gen,formula_Cs2NdCuF6_relaxed.cif,1.0001352,-0.4183848983793047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NdCuF6_relaxed.cif,-3.2744,Cs2NdCuF6,2.1,1.5132745950421556
CrystalFlow-gen,formula_Cu5Se4_relaxed.cif,-0.00022720918,-0.0776536415268706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu5Se4_relaxed.cif,-0.26069647,Cu5Se4,4.888888888888889,0.7370277311900888
CrystalFlow-gen,formula_Dy3Mg_relaxed.cif,-0.0008062124,-0.7940734853625052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Mg_relaxed.cif,0.0041920245,Dy3Mg,12.0,0.0
CrystalFlow-gen,formula_CsNa3GdPtO6_relaxed.cif,0.99827063,-0.5349257144944214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNa3GdPtO6_relaxed.cif,-1.8692542,CsNa3GdPtO6,2.9166666666666665,1.4409680388158819
CrystalFlow-gen,formula_Cs3P5Se8S_relaxed.cif,1.0000731,-0.0343933017489734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3P5Se8S_relaxed.cif,-0.7065182,Cs3P5Se8S,2.411764705882353,1.784205986835659
CrystalFlow-gen,formula_Cu(SiNi)2_relaxed.cif,-0.00020551682,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu(SiNi)2_relaxed.cif,-0.29461026,Cu(SiNi)2,7.4,2.33238075793812
CrystalFlow-gen,formula_CrCuS2_relaxed.cif,-0.0017185844,-1.2616218191749955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrCuS2_relaxed.cif,-0.7071872,CrCuS2,4.0,0.0
CrystalFlow-gen,formula_Dy5Pt5Pb6_relaxed.cif,-0.0004314892,-0.018316793662931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy5Pt5Pb6_relaxed.cif,-0.77056026,Dy5Pt5Pb6,5.0625,1.7488835724541527
CrystalFlow-gen,formula_Cs2NaErCl6_relaxed.cif,1.0006759,-0.2837153683121319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaErCl6_relaxed.cif,-2.5271556,Cs2NaErCl6,4.8,3.919183588453085
CrystalFlow-gen,formula_CsTl3_relaxed.cif,-0.00094427913,-0.440379374568088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTl3_relaxed.cif,-0.066801935,CsTl3,5.5,2.179449471770337
CrystalFlow-gen,formula_DyIn_relaxed.cif,0.00020109862,-1.0397000951782946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyIn_relaxed.cif,-0.43197858,DyIn,9.0,1.8257418583505538
CrystalFlow-gen,formula_Cs2HgBr7_relaxed.cif,0.99807763,-0.0591438831320623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2HgBr7_relaxed.cif,-1.1740098,Cs2HgBr7,2.6,2.374868417407584
CrystalFlow-gen,formula_CuSn5S9_relaxed.cif,1.0013032,-1.7516685948837167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuSn5S9_relaxed.cif,-0.64349717,CuSn5S9,2.4,1.2000000000000002
CrystalFlow-gen,formula_Cs2Te3_relaxed.cif,0.997985,-0.0303094924236576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Te3_relaxed.cif,-0.8382963,Cs2Te3,4.6,3.6660605559646724
CrystalFlow-gen,formula_ErUCO_relaxed.cif,-3.514439e-05,-0.2297035528486135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErUCO_relaxed.cif,-1.6529115,ErUCO,6.0,0.0
CrystalFlow-gen,formula_Er2Cu2Ge5_relaxed.cif,-0.00056568533,-0.8740396995169533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Cu2Ge5_relaxed.cif,-0.48048204,Er2Cu2Ge5,6.666666666666667,2.82842712474619
CrystalFlow-gen,formula_CsRb2AgBr6_relaxed.cif,0.99814105,-0.0816888814487991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb2AgBr6_relaxed.cif,-1.3766458,CsRb2AgBr6,2.5,1.8027756377319946
CrystalFlow-gen,formula_DyAgSn_relaxed.cif,-4.4219196e-06,-0.0600821453957333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAgSn_relaxed.cif,-0.5922073,DyAgSn,5.666666666666667,2.4267032964268394
CrystalFlow-gen,formula_Cs2NaAlF6_relaxed.cif,1.0026015,-1.1956083681637613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaAlF6_relaxed.cif,-3.438003,Cs2NaAlF6,4.2,4.354308211415448
CrystalFlow-gen,formula_Er3As4_relaxed.cif,-0.0017155409,6.825350077875153e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3As4_relaxed.cif,-1.151606,Er3As4,3.142857142857143,2.4743582965269675
CrystalFlow-gen,formula_Er3(GaPd2)2_relaxed.cif,-0.0008080527,-0.0511886716507988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3(GaPd2)2_relaxed.cif,-0.9179276,Er3(GaPd2)2,5.444444444444445,1.8324913891634047
CrystalFlow-gen,formula_ErTmUC_relaxed.cif,-0.0006037876,-0.9593771407850404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErTmUC_relaxed.cif,-0.14537638,ErTmUC,1.75,1.299038105676658
CrystalFlow-gen,formula_CsCoCCl2_relaxed.cif,1.0027158,-0.6911031601418293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCoCCl2_relaxed.cif,-0.76723313,CsCoCCl2,1.2,0.4000000000000001
CrystalFlow-gen,formula_Cu6AgSb(S2O)4_relaxed.cif,0.0023401342,-0.0472848016261504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu6AgSb(S2O)4_relaxed.cif,-0.7120849,Cu6AgSb(S2O)4,2.2,1.0770329614269007
CrystalFlow-gen,formula_DyAg2_relaxed.cif,0.0001780875,-0.2276899634523891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAg2_relaxed.cif,-0.29422063,DyAg2,7.833333333333333,0.8975274678557507
CrystalFlow-gen,formula_DyGe3Ru_relaxed.cif,-0.000911016,-0.1164663089596413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyGe3Ru_relaxed.cif,-0.58506346,DyGe3Ru,5.8,1.6613247725836147
CrystalFlow-gen,formula_DyMgBe_relaxed.cif,-0.00094330683,-5.091952443921898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMgBe_relaxed.cif,0.10686651,DyMgBe,6.0,4.242640687119285
CrystalFlow-gen,formula_Er2Co3Si_relaxed.cif,0.00014875457,-0.9943384016441286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Co3Si_relaxed.cif,-0.468857,Er2Co3Si,4.666666666666667,1.247219128924647
CrystalFlow-gen,formula_Cu3PbS4_relaxed.cif,1.0011436,-0.018337820841305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3PbS4_relaxed.cif,-0.5027076,Cu3PbS4,3.125,0.7806247497997998
CrystalFlow-gen,formula_Eu3In3Ga3As7_relaxed.cif,-0.0006023161,-0.2073276476164005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3In3Ga3As7_relaxed.cif,-0.55005205,Eu3In3Ga3As7,3.875,1.165922381636102
CrystalFlow-gen,formula_Cs2NaTlICl5_relaxed.cif,1.0003582,-0.6099497898295034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaTlICl5_relaxed.cif,-1.6963822,Cs2NaTlICl5,2.1,1.0440306508910548
CrystalFlow-gen,formula_Cs3LiI6_relaxed.cif,0.99722254,-0.1369125008586504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3LiI6_relaxed.cif,-1.2958397,Cs3LiI6,2.4,1.4966629547095767
CrystalFlow-gen,formula_CuSn3F8_relaxed.cif,0.99635005,-0.4209179747585007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuSn3F8_relaxed.cif,-2.4243846,CuSn3F8,2.0833333333333335,1.25554326444328
CrystalFlow-gen,formula_Eu3S4_relaxed.cif,-0.0006111078,-0.0315494944398148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3S4_relaxed.cif,-2.037975,Eu3S4,4.5,1.5923926292577109
CrystalFlow-gen,formula_Dy(NiGe)2_relaxed.cif,-0.00076934695,-6.749572493609055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy(NiGe)2_relaxed.cif,-0.70219994,Dy(NiGe)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Cs2BaNaP2O7_relaxed.cif,0.9997637,-1.0455684259262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2BaNaP2O7_relaxed.cif,-2.7981825,Cs2BaNaP2O7,1.9230769230769231,1.071414482860317
CrystalFlow-gen,formula_Dy3Sn3Au4_relaxed.cif,0.00076755136,-0.8241896474459525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Sn3Au4_relaxed.cif,-0.73281324,Dy3Sn3Au4,6.1,1.972308292331602
CrystalFlow-gen,formula_Cs2KSn2C2F13_relaxed.cif,1.0014497,-0.8114850453117534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KSn2C2F13_relaxed.cif,-2.2769759,Cs2KSn2C2F13,2.0,1.449137674618944
CrystalFlow-gen,formula_Cs2PtI5Cl2_relaxed.cif,0.9990256,-0.0576233064839829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2PtI5Cl2_relaxed.cif,-1.1479082,Cs2PtI5Cl2,1.7,1.1874342087037917
CrystalFlow-gen,formula_Cs2ScSe6_relaxed.cif,1.0006504,-1.4316170817550418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2ScSe6_relaxed.cif,-1.1736166,Cs2ScSe6,2.8333333333333335,2.5
CrystalFlow-gen,formula_ErAgHg2_relaxed.cif,-0.00042429566,-0.1539535122552937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAgHg2_relaxed.cif,-0.30748945,ErAgHg2,8.0,0.0
CrystalFlow-gen,formula_Dy2Te3_relaxed.cif,0.99954796,-5.710649354987791e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Te3_relaxed.cif,-1.6790075,Dy2Te3,4.8,0.9797958971132712
CrystalFlow-gen,formula_Cs3KPaO5_relaxed.cif,1.0004243,-1.165946009794088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3KPaO5_relaxed.cif,-2.259853,Cs3KPaO5,2.9,1.9209372712298547
CrystalFlow-gen,formula_Cs2RbGaF6_relaxed.cif,1.0019654,-0.3394226126261275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbGaF6_relaxed.cif,-3.0591865,Cs2RbGaF6,3.0,2.449489742783178
CrystalFlow-gen,formula_Cs2NaLi3P2Se7O_relaxed.cif,0.9987123,-0.0605932400896618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaLi3P2Se7O_relaxed.cif,-1.0160142,Cs2NaLi3P2Se7O,1.8125,1.0135796712641785
CrystalFlow-gen,formula_Cs2LiDyCl6_relaxed.cif,1.0000623,-1.0677696624314406e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiDyCl6_relaxed.cif,-2.5128057,Cs2LiDyCl6,4.8,3.919183588453085
CrystalFlow-gen,formula_Cs3LiF6_relaxed.cif,1.0007999,-0.5648041992702181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3LiF6_relaxed.cif,-2.5274634,Cs3LiF6,2.3,1.6155494421403511
CrystalFlow-gen,formula_CsZnCl3_relaxed.cif,0.99999106,-0.5811162199830977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsZnCl3_relaxed.cif,-1.8921382,CsZnCl3,2.4,1.9595917942265424
CrystalFlow-gen,formula_CsLiNb(TeO4)3_relaxed.cif,0.99931943,-4.544475439135635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLiNb(TeO4)3_relaxed.cif,-1.875757,CsLiNb(TeO4)3,2.6666666666666665,1.5634719199411433
CrystalFlow-gen,formula_Cs2ScInBr6_relaxed.cif,0.9975562,-0.1243996560957178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2ScInBr6_relaxed.cif,-1.9542652,Cs2ScInBr6,2.7,2.147091055358389
CrystalFlow-gen,formula_ErRhC2_relaxed.cif,0.00057599694,-0.1038900055532974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErRhC2_relaxed.cif,-0.3474077,ErRhC2,3.5,2.8722813232690143
CrystalFlow-gen,formula_Dy3B11_relaxed.cif,-0.0014094859,-0.6570703208235764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3B11_relaxed.cif,-0.58224696,Dy3B11,4.357142857142857,2.741405866056498
CrystalFlow-gen,formula_Eu5Cl8_relaxed.cif,0.0018480606,-1.0575781210955301e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu5Cl8_relaxed.cif,-2.655631,Eu5Cl8,5.076923076923077,1.4390989949130546
CrystalFlow-gen,formula_Cs2LiTb2N2F3_relaxed.cif,0.97849524,-0.8446685450051233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiTb2N2F3_relaxed.cif,-2.379409,Cs2LiTb2N2F3,2.2,0.9797958971132713
CrystalFlow-gen,formula_Er4Si10PdPt5_relaxed.cif,0.000298772,7.081729777996143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er4Si10PdPt5_relaxed.cif,-0.8680272,Er4Si10PdPt5,4.95,2.4794152536434875
CrystalFlow-gen,formula_Cu2(HO)3_relaxed.cif,0.0003279373,-2.921083448495025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2(HO)3_relaxed.cif,-1.0054433,Cu2(HO)3,2.0,1.224744871391589
CrystalFlow-gen,formula_Dy2ZnIn_relaxed.cif,-0.0012070499,-6.222843429501969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2ZnIn_relaxed.cif,-0.40083414,Dy2ZnIn,8.0,0.0
CrystalFlow-gen,formula_Dy3Ga5Ru4_relaxed.cif,0.0011059493,-0.0140821856470822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Ga5Ru4_relaxed.cif,-0.52638364,Dy3Ga5Ru4,4.916666666666667,1.552328000849763
CrystalFlow-gen,formula_Cs2Bi3Se7_relaxed.cif,1.0016915,-0.0767996123787673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Bi3Se7_relaxed.cif,-0.8146318,Cs2Bi3Se7,2.75,1.479019945774904
CrystalFlow-gen,formula_ErCoNi_relaxed.cif,-0.0014851019,-8.8393668922834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErCoNi_relaxed.cif,-0.37893814,ErCoNi,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Cs3K3(CO3)2_relaxed.cif,1.0000446,-0.3045656534888513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3K3(CO3)2_relaxed.cif,-1.7577602,Cs3K3(CO3)2,1.8571428571428572,1.1866605518454392
CrystalFlow-gen,formula_Cs2Cl7_relaxed.cif,1.0006591,-0.812320957744854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Cl7_relaxed.cif,-1.3273485,Cs2Cl7,2.0,1.5634719199411433
CrystalFlow-gen,formula_CrCu6Se5_relaxed.cif,0.0020613149,-0.2177680328785138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrCu6Se5_relaxed.cif,-0.3247289,CrCu6Se5,4.666666666666667,0.7453559924999298
CrystalFlow-gen,formula_Er2MnSi3_relaxed.cif,-0.001051709,-9.34492251782013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2MnSi3_relaxed.cif,-0.664307,Er2MnSi3,6.0,2.23606797749979
CrystalFlow-gen,formula_Er3Ge5_relaxed.cif,-0.0011156686,-0.0322273200581201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ge5_relaxed.cif,-0.66906583,Er3Ge5,5.5,2.8284271247461903
CrystalFlow-gen,formula_Er3Cu_relaxed.cif,9.080395e-05,-5.1459163894405806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Cu_relaxed.cif,-0.11611679,Er3Cu,7.0,3.3166247903554
CrystalFlow-gen,formula_CsYI3_relaxed.cif,0.9999871,-0.421227167943921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsYI3_relaxed.cif,-1.6275711,CsYI3,2.0,1.1832159566199232
CrystalFlow-gen,formula_CsY2Mn3(ZnS5)2_relaxed.cif,0.9978851,-0.0742036995096554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsY2Mn3(ZnS5)2_relaxed.cif,-1.3426311,CsY2Mn3(ZnS5)2,3.2777777777777777,1.4065543223524624
CrystalFlow-gen,formula_Eu(GeO4)2_relaxed.cif,-0.002583839,-0.0129881381410984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu(GeO4)2_relaxed.cif,-1.5798892,Eu(GeO4)2,2.1818181818181817,1.6414063713879807
CrystalFlow-gen,formula_Cs2CuCl3_relaxed.cif,1.0001928,-0.2154569651742429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2CuCl3_relaxed.cif,-1.7231727,Cs2CuCl3,3.0,2.23606797749979
CrystalFlow-gen,formula_Cs2Ca3Br11_relaxed.cif,0.9990072,-0.4037315577140488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Ca3Br11_relaxed.cif,-1.844004,Cs2Ca3Br11,2.75,1.6393596310755
CrystalFlow-gen,formula_DyCo4B_relaxed.cif,-0.0016004443,-1.6489475871381676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCo4B_relaxed.cif,-0.27994624,DyCo4B,8.0,4.47213595499958
CrystalFlow-gen,formula_Cs2V3O9_relaxed.cif,1.0004135,-0.8334863880076896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2V3O9_relaxed.cif,-2.341061,Cs2V3O9,2.0,1.0690449676496976
CrystalFlow-gen,formula_Cs2GeF7_relaxed.cif,1.0019345,-0.3706648586278448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2GeF7_relaxed.cif,-2.8866496,Cs2GeF7,2.8,2.5612496949731396
CrystalFlow-gen,formula_CrPt_relaxed.cif,-0.0026654638,-0.8136616925933602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrPt_relaxed.cif,-0.1992935,CrPt,12.0,0.0
CrystalFlow-gen,formula_CsCa7Br12_relaxed.cif,0.99936867,-0.0278985808231039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCa7Br12_relaxed.cif,-1.8970572,CsCa7Br12,4.55,1.3592277219068185
CrystalFlow-gen,formula_Er6MnBi2_relaxed.cif,-0.0015243515,1.4556839831643377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er6MnBi2_relaxed.cif,-0.405168,Er6MnBi2,6.333333333333333,3.197221015541813
CrystalFlow-gen,formula_Er3Ag2(HgGe)2_relaxed.cif,0.0002868995,-0.0243778780703157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ag2(HgGe)2_relaxed.cif,-0.49487603,Er3Ag2(HgGe)2,5.555555555555555,1.892154040658489
CrystalFlow-gen,formula_Dy2Si3Pt4_relaxed.cif,0.0003636554,-0.0207210960030226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Si3Pt4_relaxed.cif,-1.1229461,Dy2Si3Pt4,4.111111111111111,2.0245407953653998
CrystalFlow-gen,formula_CsAg5S3_relaxed.cif,1.000427,-0.0718393111221766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsAg5S3_relaxed.cif,-0.41965875,CsAg5S3,2.888888888888889,1.286204100310025
CrystalFlow-gen,formula_CsBaHfBeO6_relaxed.cif,0.999148,-0.2155956180751811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBaHfBeO6_relaxed.cif,-2.5395114,CsBaHfBeO6,2.0,1.2649110640673518
CrystalFlow-gen,formula_ErAlO3_relaxed.cif,1.0006794,-0.0223166976854794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAlO3_relaxed.cif,-3.758415,ErAlO3,3.2,2.039607805437114
CrystalFlow-gen,formula_Cs2YScCl6_relaxed.cif,0.9974401,-1.1532460492793313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2YScCl6_relaxed.cif,-2.3723145,Cs2YScCl6,4.8,3.919183588453085
CrystalFlow-gen,formula_Dy3MgGe2_relaxed.cif,-0.0013388395,-0.02782228388914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3MgGe2_relaxed.cif,-0.63190645,Dy3MgGe2,2.8333333333333335,1.674979270186815
CrystalFlow-gen,formula_Cs2RbNdF6_relaxed.cif,0.9996736,-0.8101173999988078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbNdF6_relaxed.cif,-3.5851977,Cs2RbNdF6,2.8,2.227105745132009
CrystalFlow-gen,formula_CsV2O6_relaxed.cif,1.0001603,-1.1473252187401315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsV2O6_relaxed.cif,-2.1926658,CsV2O6,2.6666666666666665,2.211083193570267
CrystalFlow-gen,formula_Er2ZnCu_relaxed.cif,-0.00017023832,-8.831590160632228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2ZnCu_relaxed.cif,-0.2998231,Er2ZnCu,8.0,0.0
CrystalFlow-gen,formula_CsZnF3_relaxed.cif,0.9988823,-2.316915944896479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsZnF3_relaxed.cif,-2.7616265,CsZnF3,4.0,4.147288270665544
CrystalFlow-gen,formula_DyAl2Ni3_relaxed.cif,-0.00011301786,-0.3926778055730238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAl2Ni3_relaxed.cif,-0.65013266,DyAl2Ni3,8.0,2.0
CrystalFlow-gen,formula_Er8Si5Hg3_relaxed.cif,-0.0011645928,-0.0162792271162981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er8Si5Hg3_relaxed.cif,-0.6440514,Er8Si5Hg3,3.3125,1.4017288432503627
CrystalFlow-gen,formula_Cs2LiVF6_relaxed.cif,1.0015653,-0.3146667984176263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiVF6_relaxed.cif,-3.1641047,Cs2LiVF6,2.8,1.9899748742132402
CrystalFlow-gen,formula_ErRu_relaxed.cif,-0.000998605,-7.65495304674108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErRu_relaxed.cif,-0.3883304,ErRu,8.0,0.0
CrystalFlow-gen,formula_Cs2K2ReI9_relaxed.cif,0.99848354,-0.1691259716793572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2K2ReI9_relaxed.cif,-0.9838587,Cs2K2ReI9,2.142857142857143,1.4568627181693672
CrystalFlow-gen,formula_Cs3Ag5O4_relaxed.cif,0.9980842,-0.0537575996082338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Ag5O4_relaxed.cif,-0.73889196,Cs3Ag5O4,2.1666666666666665,0.6871842709362768
CrystalFlow-gen,formula_Cs3AsCl6_relaxed.cif,1.0015415,-0.1062386777725601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3AsCl6_relaxed.cif,-1.8703066,Cs3AsCl6,2.7,2.0024984394500787
CrystalFlow-gen,formula_Dy2MgTl_relaxed.cif,-0.0008270927,-1.052855553803105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2MgTl_relaxed.cif,-0.23068567,Dy2MgTl,8.0,0.0
CrystalFlow-gen,formula_DyMgB5Rh11_relaxed.cif,-0.0018665977,-0.0444668027556212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMgB5Rh11_relaxed.cif,-0.4575628,DyMgB5Rh11,3.5555555555555554,2.5867659392939593
CrystalFlow-gen,formula_CrInO4_relaxed.cif,1.0004638,-0.3823499015542148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrInO4_relaxed.cif,-1.8082576,CrInO4,2.0,1.8257418583505538
CrystalFlow-gen,formula_ErV2In2O7_relaxed.cif,1.0126779,-0.1400491912609135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErV2In2O7_relaxed.cif,-2.5538847,ErV2In2O7,3.1666666666666665,1.5184055965240497
CrystalFlow-gen,formula_Cs5Be2Cl11_relaxed.cif,1.0013674,-0.7876370079827825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5Be2Cl11_relaxed.cif,-1.9372823,Cs5Be2Cl11,2.8333333333333335,1.4624940645653537
CrystalFlow-gen,formula_Eu2SiNi3_relaxed.cif,-0.00013492256,-0.0641800294579795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2SiNi3_relaxed.cif,-0.40086442,Eu2SiNi3,6.0,4.242640687119285
CrystalFlow-gen,formula_Cs2MoI6_relaxed.cif,0.999344,-0.1830892210599372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2MoI6_relaxed.cif,-1.0170128,Cs2MoI6,2.0,1.3333333333333333
CrystalFlow-gen,formula_ErCdGe2_relaxed.cif,-0.0014165044,-0.1033275208321833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErCdGe2_relaxed.cif,-0.4392045,ErCdGe2,4.5,1.6583123951777
CrystalFlow-gen,formula_CsCr2BrF7_relaxed.cif,1.0003216,-0.3114353716602873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCr2BrF7_relaxed.cif,-2.7555506,CsCr2BrF7,2.5454545454545454,1.7768018441538238
CrystalFlow-gen,formula_Eu4In3Fe2Ni_relaxed.cif,-0.0009568818,-0.0281383786726788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu4In3Fe2Ni_relaxed.cif,-0.19121343,Eu4In3Fe2Ni,2.1,0.9433981132056604
CrystalFlow-gen,formula_Er2OsRh_relaxed.cif,-0.00066411495,-4.578065872808789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2OsRh_relaxed.cif,-0.569934,Er2OsRh,8.0,0.0
CrystalFlow-gen,formula_Cs(SnSe2)2_relaxed.cif,1.0002594,-0.0805022569712387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs(SnSe2)2_relaxed.cif,-0.7515658,Cs(SnSe2)2,2.5,1.546886273407694
CrystalFlow-gen,formula_DyAlZn2_relaxed.cif,-0.00091063976,-1.1430426644733085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAlZn2_relaxed.cif,-0.35988784,DyAlZn2,8.0,0.0
CrystalFlow-gen,formula_DyTmAgIr_relaxed.cif,-0.00058747083,-8.273162747032375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyTmAgIr_relaxed.cif,-0.6121205,DyTmAgIr,8.0,0.0
CrystalFlow-gen,formula_Cs2Li3F5_relaxed.cif,0.9989327,-0.4078642660859311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Li3F5_relaxed.cif,-3.0026278,Cs2Li3F5,2.8,1.2489995996796797
CrystalFlow-gen,formula_CsBa2Tl2PdC2_relaxed.cif,-0.0012082197,-0.5825210730038393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBa2Tl2PdC2_relaxed.cif,0.6675607,CsBa2Tl2PdC2,3.5,2.5495097567963922
CrystalFlow-gen,formula_Cs2Pt3NF8_relaxed.cif,0.99775803,-0.1890899886140743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Pt3NF8_relaxed.cif,-1.8647039,Cs2Pt3NF8,2.2142857142857144,1.8585159758939551
CrystalFlow-gen,formula_DyU2ReSi2Tc_relaxed.cif,0.000101756305,-0.1615747847917006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyU2ReSi2Tc_relaxed.cif,-0.4067436,DyU2ReSi2Tc,3.4285714285714284,2.3211538298959886
CrystalFlow-gen,formula_DyNiSn2_relaxed.cif,0.0004399605,-0.6730782036259744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyNiSn2_relaxed.cif,-0.5635898,DyNiSn2,3.6666666666666665,1.6499158227686108
CrystalFlow-gen,formula_ErTmIr2_relaxed.cif,-0.00018272176,-0.8099675503000372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErTmIr2_relaxed.cif,-0.90547013,ErTmIr2,8.0,0.0
CrystalFlow-gen,formula_Cs3Y2Ag2Br3ClO4_relaxed.cif,0.99982905,-0.7888049240469499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Y2Ag2Br3ClO4_relaxed.cif,-1.8164213,Cs3Y2Ag2Br3ClO4,2.066666666666667,0.8537498983243799
CrystalFlow-gen,formula_Cu2HgF9_relaxed.cif,0.9810455,-0.1874943708483046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2HgF9_relaxed.cif,-1.6031054,Cu2HgF9,2.0,1.7795130420052185
CrystalFlow-gen,formula_Cs2RbInI6_relaxed.cif,0.99894106,-0.0653394357515986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbInI6_relaxed.cif,-1.3502991,Cs2RbInI6,2.4,1.562049935181331
CrystalFlow-gen,formula_Dy2Ni14B3_relaxed.cif,-0.001130633,-0.4882937789486113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Ni14B3_relaxed.cif,-0.35249376,Dy2Ni14B3,3.3684210526315788,3.1155049656734195
CrystalFlow-gen,formula_Dy8Ge3O4F3_relaxed.cif,0.00056101754,-0.1132566190856615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy8Ge3O4F3_relaxed.cif,-2.749314,Dy8Ge3O4F3,3.1666666666666665,1.1666666666666667
CrystalFlow-gen,formula_Cs3SnBr6_relaxed.cif,1.0004088,-0.6612052388272895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3SnBr6_relaxed.cif,-1.7696203,Cs3SnBr6,2.7,1.8466185312619388
CrystalFlow-gen,formula_Er2Zn3Ni2_relaxed.cif,-0.00060241297,-0.0322329900910911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Zn3Ni2_relaxed.cif,-0.4360097,Er2Zn3Ni2,4.857142857142857,1.6413036132965795
CrystalFlow-gen,formula_CuNi5S8_relaxed.cif,0.0001603812,-0.0197526544690546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuNi5S8_relaxed.cif,-0.5889352,CuNi5S8,3.7142857142857144,0.8806305718527109
CrystalFlow-gen,formula_CsBrF6_relaxed.cif,0.9989991,-1.5467202215890117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBrF6_relaxed.cif,-1.8634983,CsBrF6,3.0,3.774917217635375
CrystalFlow-gen,formula_Cs2Te_relaxed.cif,0.99783194,-6.068601910357309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Te_relaxed.cif,-1.036742,Cs2Te,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Dy7GaS12_relaxed.cif,0.99998295,-0.373185067410508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy7GaS12_relaxed.cif,-2.1930203,Dy7GaS12,3.75,1.699264546796643
CrystalFlow-gen,formula_Dy2Lu5SbO12_relaxed.cif,0.99975145,-0.1390156097466595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Lu5SbO12_relaxed.cif,-3.745027,Dy2Lu5SbO12,3.6,1.3190905958272918
CrystalFlow-gen,formula_Er2Bi3S6O_relaxed.cif,0.9999336,-0.4635845048539761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Bi3S6O_relaxed.cif,-1.5161269,Er2Bi3S6O,3.25,1.5877132402714709
CrystalFlow-gen,formula_ErZrAgHg_relaxed.cif,-0.0014165118,-0.0384758720042601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErZrAgHg_relaxed.cif,-0.2449929,ErZrAgHg,12.0,0.0
CrystalFlow-gen,formula_Eu2MgGa_relaxed.cif,-0.00020986423,-9.770987420668321e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2MgGa_relaxed.cif,-0.30407298,Eu2MgGa,8.0,0.0
CrystalFlow-gen,formula_CsLi2AlF8_relaxed.cif,1.0012659,-1.92025539921778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLi2AlF8_relaxed.cif,-2.9254375,CsLi2AlF8,2.5833333333333335,1.6562172428626494
CrystalFlow-gen,formula_Eu3(Se2O)2_relaxed.cif,-0.0012780055,-0.0510431435736282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3(Se2O)2_relaxed.cif,-2.1327178,Eu3(Se2O)2,1.8888888888888888,1.594744454934147
CrystalFlow-gen,formula_Dy11CuSn4_relaxed.cif,0.0005126372,-0.0215019031740782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy11CuSn4_relaxed.cif,-0.49552414,Dy11CuSn4,4.125,2.54644359843292
CrystalFlow-gen,formula_Er11Ni8_relaxed.cif,-0.00096474215,-0.247693650580293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er11Ni8_relaxed.cif,-0.3775993,Er11Ni8,2.8421052631578947,1.3865199865599462
CrystalFlow-gen,formula_Cs3Li2Mn(PO4)2_relaxed.cif,1.0000666,-0.5283325584496765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Li2Mn(PO4)2_relaxed.cif,-2.5407224,Cs3Li2Mn(PO4)2,2.4375,1.539835624344365
CrystalFlow-gen,formula_Dy3(CuGe)4_relaxed.cif,-0.00017368048,-0.032174373153916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3(CuGe)4_relaxed.cif,-0.56047165,Dy3(CuGe)4,4.7272727272727275,1.6006197146962737
CrystalFlow-gen,formula_CsMn3Co2F14_relaxed.cif,1.0013591,-0.1115119090995553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsMn3Co2F14_relaxed.cif,-2.6045957,CsMn3Co2F14,2.4,1.5620499351813306
CrystalFlow-gen,formula_Dy3Ge2Au_relaxed.cif,-0.00079387426,-6.363962471601318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Ge2Au_relaxed.cif,-0.87519073,Dy3Ge2Au,6.0,0.0
CrystalFlow-gen,formula_CsKLiCl5_relaxed.cif,1.0003822,-0.325018552499325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKLiCl5_relaxed.cif,-1.7349443,CsKLiCl5,2.125,1.165922381636102
CrystalFlow-gen,formula_CuAs(Pd2O5)2_relaxed.cif,-8.507818e-05,-0.1211820284998644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuAs(Pd2O5)2_relaxed.cif,-0.98298395,CuAs(Pd2O5)2,3.25,1.14564392373896
CrystalFlow-gen,formula_Er3V4Ge7_relaxed.cif,-0.0006953776,-1.1561873756160368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3V4Ge7_relaxed.cif,-0.50658023,Er3V4Ge7,5.642857142857143,1.630387458644761
CrystalFlow-gen,formula_CrH3Cl4_relaxed.cif,1.001967,-0.0377326058452327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrH3Cl4_relaxed.cif,-1.064773,CrH3Cl4,1.375,0.9921567416492215
CrystalFlow-gen,formula_CsHo3Te4_relaxed.cif,1.0001988,-0.1161789806083569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsHo3Te4_relaxed.cif,-1.5242295,CsHo3Te4,3.875,0.7806247497997998
CrystalFlow-gen,formula_Dy2Ga3_relaxed.cif,-0.00048440695,-0.0184518867572842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Ga3_relaxed.cif,-0.6570789,Dy2Ga3,4.7,2.41039415863879
CrystalFlow-gen,formula_Dy2CoBi_relaxed.cif,-0.0008955896,-0.1196186180025147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2CoBi_relaxed.cif,-0.5059415,Dy2CoBi,3.4166666666666665,1.552328000849763
CrystalFlow-gen,formula_Eu2Bi5S9ICl_relaxed.cif,0.9991535,-1.0121871857639908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2Bi5S9ICl_relaxed.cif,-1.130357,Eu2Bi5S9ICl,2.2777777777777777,1.1928283640879938
CrystalFlow-gen,formula_Cs3K2Sr3Cl12_relaxed.cif,1.0018266,-0.0897140661311018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3K2Sr3Cl12_relaxed.cif,-2.5905871,Cs3K2Sr3Cl12,3.0,1.8973665961010275
CrystalFlow-gen,formula_Er7Pt5_relaxed.cif,-0.0010178871,-0.050928714421544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er7Pt5_relaxed.cif,-1.1657714,Er7Pt5,5.666666666666667,1.3743685418725535
CrystalFlow-gen,formula_Dy2Cu4O7_relaxed.cif,-0.002212748,-7.865858921006775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Cu4O7_relaxed.cif,-1.9660577,Dy2Cu4O7,3.3076923076923075,1.8967427701443005
CrystalFlow-gen,formula_Cs2AuF7_relaxed.cif,0.99972034,-0.3826586965854646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2AuF7_relaxed.cif,-2.1197677,Cs2AuF7,2.6,2.4166091947189146
CrystalFlow-gen,formula_Cs2TlAsI6_relaxed.cif,0.99807084,-0.4982632295148176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2TlAsI6_relaxed.cif,-0.9955646,Cs2TlAsI6,1.5,0.6708203932499369
CrystalFlow-gen,formula_Cs3Ru2W2O13_relaxed.cif,0.9993715,-0.4443722101133353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Ru2W2O13_relaxed.cif,-1.8750741,Cs3Ru2W2O13,2.4,1.5297058540778354
CrystalFlow-gen,formula_DyYHg2_relaxed.cif,-0.001692161,-3.0803723279477155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyYHg2_relaxed.cif,-0.47691232,DyYHg2,8.0,0.0
CrystalFlow-gen,formula_CuH2O_relaxed.cif,1.0000557,-1.7604619734902855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuH2O_relaxed.cif,-0.69196534,CuH2O,1.5,0.5
CrystalFlow-gen,formula_CsS_relaxed.cif,1.00096,-0.1222739777573971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsS_relaxed.cif,-1.0394402,CsS,2.6666666666666665,2.0548046676563256
CrystalFlow-gen,formula_Dy4Zn5P7_relaxed.cif,1.000739,-0.1312280384286668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy4Zn5P7_relaxed.cif,-0.89593875,Dy4Zn5P7,3.25,1.299038105676658
CrystalFlow-gen,formula_Cs2NaTb_relaxed.cif,0.0009895191,-0.0567112858148565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaTb_relaxed.cif,0.25914848,Cs2NaTb,12.0,0.0
CrystalFlow-gen,formula_DyCdIrRh_relaxed.cif,-0.0011237971,-4.667532180510541e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCdIrRh_relaxed.cif,-0.5425634,DyCdIrRh,8.0,0.0
CrystalFlow-gen,formula_Er2In2Ni_relaxed.cif,-0.0010778978,-0.6057544595696245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2In2Ni_relaxed.cif,-0.49785534,Er2In2Ni,4.7,2.8301943396169813
CrystalFlow-gen,formula_Cs6Te5Pd_relaxed.cif,0.99917555,-0.0752546964774523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs6Te5Pd_relaxed.cif,-1.0328898,Cs6Te5Pd,3.4166666666666665,1.8911342863183696
CrystalFlow-gen,formula_Cs3CoBr6_relaxed.cif,0.99803257,-0.0309075199087208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3CoBr6_relaxed.cif,-1.5621833,Cs3CoBr6,3.3,2.4103941586387903
CrystalFlow-gen,formula_DyYAg2_relaxed.cif,-0.0003787242,-5.703642863750644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyYAg2_relaxed.cif,-0.33791414,DyYAg2,8.0,0.0
CrystalFlow-gen,formula_Eu2ZnHg_relaxed.cif,-0.0009008646,-5.746859440912802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2ZnHg_relaxed.cif,-0.4122826,Eu2ZnHg,8.0,0.0
CrystalFlow-gen,formula_ErHg3_relaxed.cif,-0.0013016574,-0.5893497229396807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErHg3_relaxed.cif,-0.3317164,ErHg3,12.0,0.0
CrystalFlow-gen,formula_CrCu3Se4_relaxed.cif,0.0011447296,-0.0410230583523517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrCu3Se4_relaxed.cif,-0.4376676,CrCu3Se4,4.25,0.4330127018922193
CrystalFlow-gen,formula_CsRb2EuF6_relaxed.cif,0.9965465,-1.18486633147107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb2EuF6_relaxed.cif,-3.3133457,CsRb2EuF6,2.8,2.227105745132009
CrystalFlow-gen,formula_ErHg_relaxed.cif,-0.0013922416,-5.1279535814943263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErHg_relaxed.cif,-0.4566905,ErHg,8.0,0.0
CrystalFlow-gen,formula_Er2FeO4_relaxed.cif,0.9993285,-0.1855113080541842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2FeO4_relaxed.cif,-3.2408805,Er2FeO4,3.5714285714285716,1.4498416521560316
CrystalFlow-gen,formula_Er(SiNi)2_relaxed.cif,-0.0003839098,-1.4235841597836017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er(SiNi)2_relaxed.cif,-0.8322768,Er(SiNi)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Er3In3Co2_relaxed.cif,-0.0006583184,-0.0560044178164723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3In3Co2_relaxed.cif,-0.36712205,Er3In3Co2,4.375,2.595067436503337
CrystalFlow-gen,formula_Cs2In2BiCl7_relaxed.cif,1.0001518,-0.205505942583607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2In2BiCl7_relaxed.cif,-1.6869363,Cs2In2BiCl7,2.6666666666666665,1.699673171197595
CrystalFlow-gen,formula_DySeO2_relaxed.cif,0.99782157,-0.947659782891606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DySeO2_relaxed.cif,-2.3709915,DySeO2,3.0,0.7071067811865476
CrystalFlow-gen,formula_CuI_relaxed.cif,0.0014401078,-5.591762770009949e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuI_relaxed.cif,-0.030440629,CuI,4.0,0.0
CrystalFlow-gen,formula_Dy2Cd2Cu2Ge3_relaxed.cif,-0.0006014034,-0.0234537273879911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Cd2Cu2Ge3_relaxed.cif,-0.42779928,Dy2Cd2Cu2Ge3,5.333333333333333,1.4142135623730951
CrystalFlow-gen,formula_CuAgHg2_relaxed.cif,-0.0005561933,-0.4347273774212782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuAgHg2_relaxed.cif,0.09197536,CuAgHg2,12.0,0.0
CrystalFlow-gen,formula_Dy3AlN_relaxed.cif,-0.00062949583,-2.4658394537379256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3AlN_relaxed.cif,-0.9830388,Dy3AlN,4.8,3.919183588453085
CrystalFlow-gen,formula_CsTb2YbGe3Au_relaxed.cif,0.0021368265,-0.0311765132766648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTb2YbGe3Au_relaxed.cif,-0.71062243,CsTb2YbGe3Au,3.5,1.9364916731037085
CrystalFlow-gen,formula_Cs2KBiI6_relaxed.cif,0.99971807,-0.3977371952014677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KBiI6_relaxed.cif,-1.2870203,Cs2KBiI6,2.2,1.6
CrystalFlow-gen,formula_Dy(Al2Cu)4_relaxed.cif,0.00065446645,-0.4036298032740613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy(Al2Cu)4_relaxed.cif,-0.30529734,Dy(Al2Cu)4,6.230769230769231,2.0059084323700453
CrystalFlow-gen,formula_CsLa8CI10_relaxed.cif,0.00049340725,-8.974563448552947e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLa8CI10_relaxed.cif,-1.2783041,CsLa8CI10,3.5,1.6278820596099706
CrystalFlow-gen,formula_Cs3Mn3S2O5_relaxed.cif,0.99974525,-0.1106240812978267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Mn3S2O5_relaxed.cif,-1.4301547,Cs3Mn3S2O5,1.9230769230769231,0.9970370305242862
CrystalFlow-gen,formula_Er2AlGaSi2_relaxed.cif,-2.4247915e-05,-8.002485542106224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2AlGaSi2_relaxed.cif,-0.615878,Er2AlGaSi2,5.833333333333333,4.017323597731316
CrystalFlow-gen,formula_DyTlPd2_relaxed.cif,-0.00088792667,-2.9130232093875025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyTlPd2_relaxed.cif,-0.6809,DyTlPd2,8.0,0.0
CrystalFlow-gen,formula_Cs3V7Te8_relaxed.cif,0.9992876,-0.0165915352980943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3V7Te8_relaxed.cif,-0.69499433,Cs3V7Te8,3.388888888888889,1.1613636089092707
CrystalFlow-gen,formula_Cs2BaSe5_relaxed.cif,0.9991369,-0.8810881281844679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2BaSe5_relaxed.cif,-1.2285253,Cs2BaSe5,2.875,2.315032397181517
CrystalFlow-gen,formula_Er(CuSi)2_relaxed.cif,-0.00014465302,-0.1240238499219656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er(CuSi)2_relaxed.cif,-0.50894904,Er(CuSi)2,6.4,3.826225293941799
CrystalFlow-gen,formula_Er2Zn5Rh_relaxed.cif,-0.0019919053,-0.057449682194348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Zn5Rh_relaxed.cif,-0.48266497,Er2Zn5Rh,8.0,1.5811388300841898
CrystalFlow-gen,formula_Cs5Cl11_relaxed.cif,1.0020272,-0.6162465888535867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5Cl11_relaxed.cif,-1.5824288,Cs5Cl11,2.5,1.4577379737113252
CrystalFlow-gen,formula_Er3(Ga2Cu)2_relaxed.cif,-0.0006728247,-0.0322808661045189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3(Ga2Cu)2_relaxed.cif,-0.5665444,Er3(Ga2Cu)2,5.555555555555555,1.7708197167232473
CrystalFlow-gen,formula_CuGeIr2_relaxed.cif,-0.0008936189,-1.067102417985991e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuGeIr2_relaxed.cif,-0.08091842,CuGeIr2,8.0,0.0
CrystalFlow-gen,formula_Er5Ni2Sn7_relaxed.cif,0.0004707463,-0.0202495356515759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er5Ni2Sn7_relaxed.cif,-0.6443908,Er5Ni2Sn7,4.714285714285714,1.749635530559413
CrystalFlow-gen,formula_ErHf2F14_relaxed.cif,1.0010142,-0.4681228942154042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErHf2F14_relaxed.cif,-3.719788,ErHf2F14,2.235294117647059,1.698768126846312
CrystalFlow-gen,formula_Er2Ga4CoBr_relaxed.cif,-0.0016321689,-1.6233737035619151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Ga4CoBr_relaxed.cif,-0.694103,Er2Ga4CoBr,3.375,1.9324531042175384
CrystalFlow-gen,formula_Er2B7Ir3RuRh5_relaxed.cif,-0.0007020347,-3.161395021964589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2B7Ir3RuRh5_relaxed.cif,-0.533255,Er2B7Ir3RuRh5,4.111111111111111,3.6038388311615233
CrystalFlow-gen,formula_Er4CoGe6_relaxed.cif,-0.00070347637,-0.0346555864392982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er4CoGe6_relaxed.cif,-0.68412554,Er4CoGe6,3.727272727272727,2.04898684901539
CrystalFlow-gen,formula_Cs3SiCl6_relaxed.cif,1.0016054,-0.7701477718925097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3SiCl6_relaxed.cif,-2.0341122,Cs3SiCl6,2.0,1.0
CrystalFlow-gen,formula_Cs3O2_relaxed.cif,-0.002347365,-0.059101380748453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3O2_relaxed.cif,-1.0689478,Cs3O2,2.4,1.019803902718557
CrystalFlow-gen,formula_Dy2InFe5Co10Te_relaxed.cif,-0.00090011954,-0.0436861858773096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2InFe5Co10Te_relaxed.cif,0.038771525,Dy2InFe5Co10Te,6.526315789473684,2.6231443777636025
CrystalFlow-gen,formula_Cs2Y3Te6Pd_relaxed.cif,1.0005124,-0.1768229183419916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Y3Te6Pd_relaxed.cif,-1.4543577,Cs2Y3Te6Pd,3.1666666666666665,1.2801909579781012
CrystalFlow-gen,formula_CrCuNiS4_relaxed.cif,-0.0002653934,-0.0258882412648979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrCuNiS4_relaxed.cif,-0.69804966,CrCuNiS4,3.4285714285714284,0.9035079029052512
CrystalFlow-gen,formula_CsTlAuCl5_relaxed.cif,0.9991392,-0.0890838715699466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTlAuCl5_relaxed.cif,-1.3225859,CsTlAuCl5,2.0,1.6583123951777
CrystalFlow-gen,formula_Cs5Zr2F13_relaxed.cif,1.0016305,-0.7832061162938727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5Zr2F13_relaxed.cif,-3.6221693,Cs5Zr2F13,2.75,2.426417111710186
CrystalFlow-gen,formula_Cs3SbBr6_relaxed.cif,0.99992037,-0.0901506913920737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3SbBr6_relaxed.cif,-1.7283204,Cs3SbBr6,3.0,2.449489742783178
CrystalFlow-gen,formula_CsLi(NiO2)4_relaxed.cif,0.9994972,-0.0869904313716522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLi(NiO2)4_relaxed.cif,-0.9614788,CsLi(NiO2)4,3.5714285714285716,2.0946968998021687
CrystalFlow-gen,formula_Eu(ZnS)2_relaxed.cif,0.00040066987,-0.4974574478540148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu(ZnS)2_relaxed.cif,-1.4280286,Eu(ZnS)2,3.0,1.2649110640673518
CrystalFlow-gen,formula_CuHO2_relaxed.cif,0.9979197,-0.1681758930268744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuHO2_relaxed.cif,-1.0093317,CuHO2,1.75,1.299038105676658
CrystalFlow-gen,formula_Eu2SO_relaxed.cif,-0.0025656894,-0.3003734781363982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2SO_relaxed.cif,-2.7792797,Eu2SO,3.0,1.8708286933869707
CrystalFlow-gen,formula_ErCdIn2_relaxed.cif,-0.0005587749,-7.660617377098897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErCdIn2_relaxed.cif,-0.3385979,ErCdIn2,12.0,0.0
CrystalFlow-gen,formula_CsGeF3_relaxed.cif,0.99976397,-1.6839426492634693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsGeF3_relaxed.cif,-2.7314634,CsGeF3,3.2,3.4871191548325386
CrystalFlow-gen,formula_Cs2MnCu8Se7_relaxed.cif,0.9995692,-0.0144652330888248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2MnCu8Se7_relaxed.cif,-0.5764502,Cs2MnCu8Se7,4.0,1.3743685418725535
CrystalFlow-gen,formula_CsRb2Sb2F13_relaxed.cif,1.0024514,-0.8103500991172253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb2Sb2F13_relaxed.cif,-2.910533,CsRb2Sb2F13,2.1666666666666665,2.0069324297987157
CrystalFlow-gen,formula_Cs2RbSnF6_relaxed.cif,1.0003785,-2.0219413827250605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbSnF6_relaxed.cif,-2.9565008,Cs2RbSnF6,2.2,1.4000000000000001
CrystalFlow-gen,formula_DySiAsRh2_relaxed.cif,0.00014365837,-1.0875473367714823e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DySiAsRh2_relaxed.cif,-1.0239012,DySiAsRh2,6.0,3.03315017762062
CrystalFlow-gen,formula_Cs3AsF6_relaxed.cif,1.0019889,-0.7732007476634638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3AsF6_relaxed.cif,-2.8052526,Cs3AsF6,3.0,2.449489742783178
CrystalFlow-gen,formula_CsBa2SrTa2O14_relaxed.cif,0.997259,-0.3304595055294171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBa2SrTa2O14_relaxed.cif,-2.237831,CsBa2SrTa2O14,2.1,1.7000000000000002
CrystalFlow-gen,formula_Dy(Ga2Cu)4_relaxed.cif,-0.0014797822,-8.775936602537794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy(Ga2Cu)4_relaxed.cif,-0.2749944,Dy(Ga2Cu)4,7.076923076923077,3.407266860053862
CrystalFlow-gen,formula_Eu2In4Ir3_relaxed.cif,-0.0002264753,-0.0428817941533346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2In4Ir3_relaxed.cif,-0.44388607,Eu2In4Ir3,5.222222222222222,2.249828525701843
CrystalFlow-gen,formula_Eu2SeO2_relaxed.cif,-0.002103068,-0.5191131231217521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2SeO2_relaxed.cif,-2.702684,Eu2SeO2,3.4,1.2000000000000002
CrystalFlow-gen,formula_ErMg(SnGe)2_relaxed.cif,-0.0015220083,-0.1614486981489838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErMg(SnGe)2_relaxed.cif,-0.32459933,ErMg(SnGe)2,7.333333333333333,1.699673171197595
CrystalFlow-gen,formula_Cs4Cu2F7_relaxed.cif,-2.6352704e-05,-0.5237237597038794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs4Cu2F7_relaxed.cif,-2.468069,Cs4Cu2F7,2.6153846153846154,1.3323467750529825
CrystalFlow-gen,formula_Cs2NaIrCl6_relaxed.cif,0.9975027,-1.221590525213495e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaIrCl6_relaxed.cif,-1.7414788,Cs2NaIrCl6,3.6,3.32264954516723
CrystalFlow-gen,formula_DyTi3(FeO4)2_relaxed.cif,0.0017941482,-0.0736758474428428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyTi3(FeO4)2_relaxed.cif,-2.7573824,DyTi3(FeO4)2,3.5714285714285716,1.4498416521560316
CrystalFlow-gen,formula_CsKTlCl7_relaxed.cif,1.0022033,-0.40142498240939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKTlCl7_relaxed.cif,-1.4964317,CsKTlCl7,2.2,1.661324772583615
CrystalFlow-gen,formula_CuSnGeO6_relaxed.cif,1.002629,-0.1212823885758108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuSnGeO6_relaxed.cif,-1.553373,CuSnGeO6,2.6666666666666665,1.7638342073763937
CrystalFlow-gen,formula_Cs3Zr2Ge2F13_relaxed.cif,1.0018574,-0.3115590863808564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Zr2Ge2F13_relaxed.cif,-3.304154,Cs3Zr2Ge2F13,2.05,1.5321553446044562
CrystalFlow-gen,formula_CsKLiSc(ICl)3_relaxed.cif,0.9988313,-0.1819624272880865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKLiSc(ICl)3_relaxed.cif,-2.016119,CsKLiSc(ICl)3,1.8,0.7483314773547883
CrystalFlow-gen,formula_Eu2HgPb_relaxed.cif,-0.0010009557,-5.2878953323717895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2HgPb_relaxed.cif,-0.5363512,Eu2HgPb,8.0,0.0
CrystalFlow-gen,formula_CuPbSeO_relaxed.cif,0.112716205,-6.517578086560453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuPbSeO_relaxed.cif,-0.71276534,CuPbSeO,3.5,0.5
CrystalFlow-gen,formula_ErGa_relaxed.cif,-0.0010271408,-5.3171315220842015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErGa_relaxed.cif,-0.6201079,ErGa,8.0,0.0
CrystalFlow-gen,formula_Dy5Si7_relaxed.cif,-0.00031396002,-0.1297791460675582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy5Si7_relaxed.cif,-0.64319736,Dy5Si7,3.8333333333333335,1.950783318453271
CrystalFlow-gen,formula_CsNaLiH5_relaxed.cif,0.9999869,-0.1875573753883312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNaLiH5_relaxed.cif,-0.3103565,CsNaLiH5,2.375,1.9324531042175384
CrystalFlow-gen,formula_Cs2AgNCl6_relaxed.cif,0.9993497,-0.2400385167588934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2AgNCl6_relaxed.cif,-1.0825406,Cs2AgNCl6,2.0,1.3416407864998738
CrystalFlow-gen,formula_DyInNi_relaxed.cif,-0.0016940609,-7.222747054406697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyInNi_relaxed.cif,-0.49605,DyInNi,3.7777777777777777,1.3966450099973928
CrystalFlow-gen,formula_DyTlCdSeS3_relaxed.cif,1.0005089,-0.4740757632603171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyTlCdSeS3_relaxed.cif,-1.2156324,DyTlCdSeS3,3.7142857142857144,0.4517539514526256
CrystalFlow-gen,formula_Cs2Rb2Bi2I9_relaxed.cif,0.99839413,-0.6180467866805771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Rb2Bi2I9_relaxed.cif,-1.2317973,Cs2Rb2Bi2I9,2.2666666666666666,1.4817407180595246
CrystalFlow-gen,formula_Cu4O3F5_relaxed.cif,-0.0013497621,-0.077907183004182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu4O3F5_relaxed.cif,-1.4402832,Cu4O3F5,2.8333333333333335,1.0671873729054746
CrystalFlow-gen,formula_Er3V(CuSe2)4_relaxed.cif,1.0022548,-0.0324291454274689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3V(CuSe2)4_relaxed.cif,-1.0615152,Er3V(CuSe2)4,3.8125,1.7036266463048764
CrystalFlow-gen,formula_CsV3CuTe7_relaxed.cif,4.049763e-05,-1.6003255306996005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsV3CuTe7_relaxed.cif,-0.6190889,CsV3CuTe7,4.416666666666667,1.8911342863183696
CrystalFlow-gen,formula_Cu2AuCl(OF2)2_relaxed.cif,0.9984783,-0.0763778128155219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2AuCl(OF2)2_relaxed.cif,-1.2204133,Cu2AuCl(OF2)2,2.3,1.1
CrystalFlow-gen,formula_CsTi(NbSe2)4_relaxed.cif,0.00064731017,-1.7649950415125442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTi(NbSe2)4_relaxed.cif,-1.2211193,CsTi(NbSe2)4,4.428571428571429,1.8013600304169273
CrystalFlow-gen,formula_DyMg4Zr_relaxed.cif,-0.0011423603,-8.964368692992117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMg4Zr_relaxed.cif,0.014081478,DyMg4Zr,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Cu(BiSe2)2_relaxed.cif,0.9993055,-0.1155258686012009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu(BiSe2)2_relaxed.cif,-0.3216559,Cu(BiSe2)2,2.142857142857143,1.3552618543578767
CrystalFlow-gen,formula_Er3Ge3Pd2_relaxed.cif,0.00026885048,-0.9847264529250164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ge3Pd2_relaxed.cif,-0.90456676,Er3Ge3Pd2,5.25,3.344772040064913
CrystalFlow-gen,formula_Er2AlCu_relaxed.cif,7.57128e-05,-1.1125756128478648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2AlCu_relaxed.cif,-0.30605924,Er2AlCu,8.0,0.0
CrystalFlow-gen,formula_Cs3O5_relaxed.cif,0.99944735,-0.7011983535057748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3O5_relaxed.cif,-1.3064518,Cs3O5,2.5,1.8027756377319946
CrystalFlow-gen,formula_Cu2HgAu_relaxed.cif,-0.00062689185,-0.4940413669527566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2HgAu_relaxed.cif,0.056520358,Cu2HgAu,8.0,0.0
CrystalFlow-gen,formula_CuWO4_relaxed.cif,0.9998176,-0.1818693523999817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuWO4_relaxed.cif,-1.6158273,CuWO4,2.5833333333333335,0.9537935951882999
CrystalFlow-gen,formula_CsH6F5_relaxed.cif,1.001648,-1.1322897987463658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsH6F5_relaxed.cif,-1.7491441,CsH6F5,1.5833333333333333,1.6562172428626494
CrystalFlow-gen,formula_Er2In3Pt_relaxed.cif,0.0009056255,-0.1195285875706242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2In3Pt_relaxed.cif,-0.68384635,Er2In3Pt,5.166666666666667,1.6244657241348273
CrystalFlow-gen,formula_ErInCu2_relaxed.cif,-0.00055045635,-9.431710633059653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErInCu2_relaxed.cif,-0.30533975,ErInCu2,8.0,0.0
CrystalFlow-gen,formula_CsNaCaScCl6_relaxed.cif,0.9991598,-0.0640461581621839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNaCaScCl6_relaxed.cif,-2.5129528,CsNaCaScCl6,3.9,1.7578395831246945
CrystalFlow-gen,formula_Cs(BH2)3_relaxed.cif,0.9987861,-0.2824232681394115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs(BH2)3_relaxed.cif,-0.34935716,Cs(BH2)3,1.9,1.7578395831246945
CrystalFlow-gen,formula_CsTlBr3_relaxed.cif,0.0020962805,-2.3447695421139527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTlBr3_relaxed.cif,-1.0734327,CsTlBr3,4.8,3.919183588453085
CrystalFlow-gen,formula_Er2(SnPd)3_relaxed.cif,0.0007357076,-0.7346670683496208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2(SnPd)3_relaxed.cif,-0.81071925,Er2(SnPd)3,5.25,1.479019945774904
CrystalFlow-gen,formula_Cs3Ag2Sb3S8_relaxed.cif,1.0012224,-0.0354398529042975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Ag2Sb3S8_relaxed.cif,-0.8352463,Cs3Ag2Sb3S8,2.5625,1.6944302139657448
CrystalFlow-gen,formula_Eu5Ga6NiN4_relaxed.cif,-0.0018326677,-0.2611489746139522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu5Ga6NiN4_relaxed.cif,-0.6740049,Eu5Ga6NiN4,1.6875,0.9164298936634487
CrystalFlow-gen,formula_ErLuRh2_relaxed.cif,-0.00091065094,-6.31891590790691e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErLuRh2_relaxed.cif,-0.9698236,ErLuRh2,8.0,0.0
CrystalFlow-gen,formula_Eu3Ni2Ge9_relaxed.cif,-0.00040678307,-0.7769669813126122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3Ni2Ge9_relaxed.cif,-0.4590853,Eu3Ni2Ge9,3.642857142857143,1.985919824922549
CrystalFlow-gen,formula_CsCuBi4Te9_relaxed.cif,0.99738896,-0.1199430654355945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCuBi4Te9_relaxed.cif,-0.8894,CsCuBi4Te9,2.533333333333333,1.359738536958076
CrystalFlow-gen,formula_Dy2Mg3_relaxed.cif,-0.0005739145,-7.561682833188113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Mg3_relaxed.cif,-0.02702263,Dy2Mg3,8.8,0.9797958971132713
CrystalFlow-gen,formula_Er3Ag4As7_relaxed.cif,6.388873e-05,-1.2203140314572758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ag4As7_relaxed.cif,-0.6181958,Er3Ag4As7,3.9285714285714284,1.4374722712498649
CrystalFlow-gen,formula_Dy2FeSbO8_relaxed.cif,0.007319674,-0.0625206009740005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2FeSbO8_relaxed.cif,-2.5656364,Dy2FeSbO8,2.75,1.963203164898291
CrystalFlow-gen,formula_Dy2PPd13_relaxed.cif,-0.00037905946,-0.0238885706920764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2PPd13_relaxed.cif,-0.5879618,Dy2PPd13,5.5,3.7914377220257753
CrystalFlow-gen,formula_CrPO4_relaxed.cif,0.9989964,-0.2480143460440027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrPO4_relaxed.cif,-2.4895868,CrPO4,2.1666666666666665,1.6749792701868151
CrystalFlow-gen,formula_Cs3DyCl6_relaxed.cif,1.0009935,-0.1630025185227366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3DyCl6_relaxed.cif,-2.5599785,Cs3DyCl6,2.6,2.0099751242241783
CrystalFlow-gen,formula_Cs3Ni2F12_relaxed.cif,0.99945724,-0.0853632583545515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Ni2F12_relaxed.cif,-2.0925212,Cs3Ni2F12,2.6470588235294117,1.6428517698551697
CrystalFlow-gen,formula_Er2TmMg3_relaxed.cif,-0.00086076185,-5.496773990416705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2TmMg3_relaxed.cif,-0.015772954,Er2TmMg3,8.0,0.0
CrystalFlow-gen,formula_Cu3Sn3Se8_relaxed.cif,0.048320524,-0.6044277198443468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3Sn3Se8_relaxed.cif,-0.35222024,Cu3Sn3Se8,3.0714285714285716,0.9609731462195509
CrystalFlow-gen,formula_Cs6RbRh2I4Br7_relaxed.cif,0.9985831,-0.0811483191601365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs6RbRh2I4Br7_relaxed.cif,-1.437517,Cs6RbRh2I4Br7,3.45,1.8834808201837363
CrystalFlow-gen,formula_Er2NiSnPd2_relaxed.cif,-1.1816621e-05,-0.1029321702888482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2NiSnPd2_relaxed.cif,-0.7927933,Er2NiSnPd2,7.0,1.4142135623730951
CrystalFlow-gen,formula_Er2NiGe6Pt_relaxed.cif,-0.0002180934,-0.2561738232093229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2NiGe6Pt_relaxed.cif,-0.5954476,Er2NiGe6Pt,5.0,2.04939015319192
CrystalFlow-gen,formula_CsNaLa2YNi4O11_relaxed.cif,0.9990077,-0.0945935988381316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNaLa2YNi4O11_relaxed.cif,-2.0790887,CsNaLa2YNi4O11,3.0,1.70293863659264
CrystalFlow-gen,formula_ErSiNi4_relaxed.cif,-0.00039687753,-1.182866575987591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErSiNi4_relaxed.cif,-0.5602002,ErSiNi4,5.833333333333333,2.91070819942883
CrystalFlow-gen,formula_CsGeWF7_relaxed.cif,1.0009515,-0.3908740491543871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsGeWF7_relaxed.cif,-2.7866802,CsGeWF7,2.0,1.61245154965971
CrystalFlow-gen,formula_Cs2ScRhBr6_relaxed.cif,0.9988121,-0.1104861992766072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2ScRhBr6_relaxed.cif,-1.6904242,Cs2ScRhBr6,2.8,2.08806130178211
CrystalFlow-gen,formula_Cs2KBiF6_relaxed.cif,1.0018145,-0.2789902980213503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KBiF6_relaxed.cif,-2.893019,Cs2KBiF6,3.0,2.449489742783178
CrystalFlow-gen,formula_Cs3Tl2Cl5_relaxed.cif,1.00104,-0.2682003012601417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Tl2Cl5_relaxed.cif,-2.0152607,Cs3Tl2Cl5,4.3,1.676305461424021
CrystalFlow-gen,formula_CsHoHf2F14_relaxed.cif,1.0015656,-0.7364049147227871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsHoHf2F14_relaxed.cif,-3.8407009,CsHoHf2F14,2.5,1.740051084818425
CrystalFlow-gen,formula_Eu4Ga5Ni9_relaxed.cif,-0.0011477731,-0.0109922686552195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu4Ga5Ni9_relaxed.cif,-0.4002967,Eu4Ga5Ni9,5.5,1.740051084818425
CrystalFlow-gen,formula_Cu4(AsS3)3_relaxed.cif,-0.0036034845,-0.1581466994780209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu4(AsS3)3_relaxed.cif,-0.44547635,Cu4(AsS3)3,2.5,0.6123724356957945
CrystalFlow-gen,formula_Cs3Na3BiO3_relaxed.cif,1.0007718,-2.6726722945243635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Na3BiO3_relaxed.cif,-1.2981269,Cs3Na3BiO3,2.6,0.66332495807108
CrystalFlow-gen,formula_ErLuAl5C6_relaxed.cif,0.0058355704,-3.74297412033507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErLuAl5C6_relaxed.cif,-0.18060356,ErLuAl5C6,2.769230769230769,1.4756404687116058
CrystalFlow-gen,formula_Cs2V2F9_relaxed.cif,1.002024,-0.5457902932450097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2V2F9_relaxed.cif,-3.1565478,Cs2V2F9,2.3076923076923075,1.8138194034694766
CrystalFlow-gen,formula_Dy(CuS)2_relaxed.cif,-0.0004116632,-0.202433085111991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy(CuS)2_relaxed.cif,-1.3331366,Dy(CuS)2,3.4,1.2000000000000002
CrystalFlow-gen,formula_DyMo2O9_relaxed.cif,0.9995247,-1.3601898716683338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMo2O9_relaxed.cif,-2.0739224,DyMo2O9,1.6666666666666667,1.178511301977579
CrystalFlow-gen,formula_Dy2Si3Rh9C2_relaxed.cif,0.00014902651,-1.9738607995967803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Si3Rh9C2_relaxed.cif,-0.65739864,Dy2Si3Rh9C2,4.0625,3.2685767162482207
CrystalFlow-gen,formula_Cu5Hg2Se3Br4_relaxed.cif,0.9995303,-0.1283874856218329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu5Hg2Se3Br4_relaxed.cif,-0.31429994,Cu5Hg2Se3Br4,3.2857142857142856,0.7953949089757174
CrystalFlow-gen,formula_Cs2KYbBr6_relaxed.cif,0.99703026,-0.1526525784914546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KYbBr6_relaxed.cif,-2.0885396,Cs2KYbBr6,3.6,3.32264954516723
CrystalFlow-gen,formula_Er5Co11_relaxed.cif,-0.0019779578,-0.7147332720867148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er5Co11_relaxed.cif,-0.06213127,Er5Co11,4.5625,2.178553132241672
CrystalFlow-gen,formula_Cs5Bi2O7_relaxed.cif,1.0006412,-0.2099823553402721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5Bi2O7_relaxed.cif,-1.6508844,Cs5Bi2O7,2.0714285714285716,1.099628879881475
CrystalFlow-gen,formula_Cs2KY(IBr2)2_relaxed.cif,0.99954,-0.311671091698628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KY(IBr2)2_relaxed.cif,-2.071893,Cs2KY(IBr2)2,2.3,1.7349351572897471
CrystalFlow-gen,formula_DyTmTl2_relaxed.cif,-0.0006775856,-5.8367729335330523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyTmTl2_relaxed.cif,-0.31386137,DyTmTl2,8.0,0.0
CrystalFlow-gen,formula_Dy2GaHg_relaxed.cif,-0.0015036352,-8.226900967886964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2GaHg_relaxed.cif,-0.56010616,Dy2GaHg,8.0,0.0
CrystalFlow-gen,formula_CuSeSO5_relaxed.cif,0.0015486255,-0.8631892342116211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuSeSO5_relaxed.cif,-1.2745016,CuSeSO5,1.75,1.0897247358851685
CrystalFlow-gen,formula_Eu3Pt4Se7_relaxed.cif,0.96334004,-0.3963610993550837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3Pt4Se7_relaxed.cif,-1.3127615,Eu3Pt4Se7,3.0714285714285716,1.5795245991068558
CrystalFlow-gen,formula_Er3In3Co2Ni_relaxed.cif,-0.001494199,4.4946853131365785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3In3Co2Ni_relaxed.cif,-0.39140117,Er3In3Co2Ni,6.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_CuHg5O8_relaxed.cif,-0.00041974708,-2.364873867725214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuHg5O8_relaxed.cif,-0.5491917,CuHg5O8,2.2857142857142856,1.2777531299998799
CrystalFlow-gen,formula_Cs2NaInF6_relaxed.cif,1.001114,-0.4316149735304052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaInF6_relaxed.cif,-2.959247,Cs2NaInF6,2.9,1.6401219466856725
CrystalFlow-gen,formula_CsLu(SO4)2_relaxed.cif,0.99946594,-0.4205016783750154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLu(SO4)2_relaxed.cif,-2.3071513,CsLu(SO4)2,2.3333333333333335,2.0138409955990952
CrystalFlow-gen,formula_Cs2RbCu3(SbSe4)2_relaxed.cif,0.99978626,-0.0389910044716538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbCu3(SbSe4)2_relaxed.cif,-0.63640463,Cs2RbCu3(SbSe4)2,3.4375,2.060605190229317
CrystalFlow-gen,formula_DySn_relaxed.cif,5.1956624e-05,-0.715929829368981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DySn_relaxed.cif,-0.7140981,DySn,6.0,0.0
CrystalFlow-gen,formula_Cs2TeF7_relaxed.cif,1.0022373,-1.063967328431539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2TeF7_relaxed.cif,-2.749695,Cs2TeF7,2.8,2.7495454169735036
CrystalFlow-gen,formula_Cu3Au_relaxed.cif,-0.000987947,-1.1937326414291097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3Au_relaxed.cif,0.0056164563,Cu3Au,12.0,0.0
CrystalFlow-gen,formula_Er5Br7_relaxed.cif,-0.0021393336,-0.0536306922329683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er5Br7_relaxed.cif,-1.2255378,Er5Br7,4.75,1.4215601757693317
CrystalFlow-gen,formula_Dy2In6IrPt3_relaxed.cif,0.00029924884,-8.327333332137868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2In6IrPt3_relaxed.cif,-0.6529603,Dy2In6IrPt3,5.5,1.6583123951777
CrystalFlow-gen,formula_Dy2AlCr2Si_relaxed.cif,-0.001742702,-2.00515481775663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2AlCr2Si_relaxed.cif,-0.21265897,Dy2AlCr2Si,3.3333333333333335,1.7950549357115013
CrystalFlow-gen,formula_CsDyLu3BiS6_relaxed.cif,0.9987937,-0.996511335298842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsDyLu3BiS6_relaxed.cif,-2.042224,CsDyLu3BiS6,4.5,1.3844373104863459
CrystalFlow-gen,formula_Cs2(ZrBr4)3_relaxed.cif,0.9998355,-0.0670375238024729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2(ZrBr4)3_relaxed.cif,-1.8935912,Cs2(ZrBr4)3,2.176470588235294,1.6533493320653172
CrystalFlow-gen,formula_Cs2LiGdBr6_relaxed.cif,0.99696434,-0.072145281728484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiGdBr6_relaxed.cif,-2.1296487,Cs2LiGdBr6,4.8,3.919183588453085
CrystalFlow-gen,formula_Cs3MnF6_relaxed.cif,1.0004014,-0.5851508670547737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3MnF6_relaxed.cif,-2.9858801,Cs3MnF6,2.8,2.2715633383201097
CrystalFlow-gen,formula_CsBa4I13_relaxed.cif,1.0000697,-0.1553769206414997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBa4I13_relaxed.cif,-1.679145,CsBa4I13,2.6666666666666665,1.5634719199411433
CrystalFlow-gen,formula_Eu2Er3Ga4C7N4_relaxed.cif,0.0011682175,-0.0532714008611883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2Er3Ga4C7N4_relaxed.cif,-0.64861786,Eu2Er3Ga4C7N4,2.05,1.1608186766243898
CrystalFlow-gen,formula_Er3Al4Ni5_relaxed.cif,-0.00037173554,-0.0463858252327837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Al4Ni5_relaxed.cif,-0.60302496,Er3Al4Ni5,4.333333333333333,2.321398046197353
CrystalFlow-gen,formula_ErFeSi3_relaxed.cif,-0.00059587136,-0.2421629156493481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErFeSi3_relaxed.cif,-0.590761,ErFeSi3,5.8,2.925747767665559
CrystalFlow-gen,formula_DyMg5_relaxed.cif,-0.00044204667,-1.4579080489615216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMg5_relaxed.cif,-0.031071901,DyMg5,12.0,0.0
CrystalFlow-gen,formula_Eu3LuIn3Rh2_relaxed.cif,-0.001111038,-0.6528422861592181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3LuIn3Rh2_relaxed.cif,-0.5644549,Eu3LuIn3Rh2,3.0,1.699673171197595
CrystalFlow-gen,formula_Er4Zn3Ni5_relaxed.cif,-0.0010094047,-0.0211531912012323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er4Zn3Ni5_relaxed.cif,-0.44704208,Er4Zn3Ni5,4.5,2.101586702153082
CrystalFlow-gen,formula_Dy2MgGa3S8_relaxed.cif,1.0007166,-1.3586247260493047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2MgGa3S8_relaxed.cif,-1.543981,Dy2MgGa3S8,5.142857142857143,0.832993127835043
CrystalFlow-gen,formula_Dy2AlRu_relaxed.cif,-0.00026618317,-8.835365427635073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2AlRu_relaxed.cif,-0.38483995,Dy2AlRu,8.0,0.0
CrystalFlow-gen,formula_ErCuAs2_relaxed.cif,-0.0011233576,-0.1023907611189643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErCuAs2_relaxed.cif,-0.7888974,ErCuAs2,5.5,3.774917217635375
CrystalFlow-gen,formula_Eu2AgRh_relaxed.cif,-0.0016018711,-0.1754764861628291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2AgRh_relaxed.cif,-0.29923666,Eu2AgRh,8.0,0.0
CrystalFlow-gen,formula_Cs2Cl3_relaxed.cif,1.0018768,-0.1195473421061639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Cl3_relaxed.cif,-1.6097673,Cs2Cl3,2.4,1.3564659966250538
CrystalFlow-gen,formula_Dy3Sb4Au3_relaxed.cif,-0.00061904266,-0.0130929808212745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Sb4Au3_relaxed.cif,-0.8689295,Dy3Sb4Au3,4.8,2.08806130178211
CrystalFlow-gen,formula_Cs2NaLaCl6_relaxed.cif,1.0008374,-0.3214331068278509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaLaCl6_relaxed.cif,-2.5102792,Cs2NaLaCl6,2.8,1.5999999999999999
CrystalFlow-gen,formula_Dy4Sc3RuO12_relaxed.cif,0.99931574,-0.1142193257358232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy4Sc3RuO12_relaxed.cif,-3.616813,Dy4Sc3RuO12,4.05,1.3592277219068187
CrystalFlow-gen,formula_CsKSbCl6_relaxed.cif,1.0016093,-0.2627293000487661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKSbCl6_relaxed.cif,-1.791061,CsKSbCl6,2.0,1.699673171197595
CrystalFlow-gen,formula_Cs2Li4H2NCl7_relaxed.cif,1.000163,-0.4195823083929931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Li4H2NCl7_relaxed.cif,-1.7080128,Cs2Li4H2NCl7,3.125,1.4086784586980805
CrystalFlow-gen,formula_CsNaZrSb2F13_relaxed.cif,1.0028249,-5.716577232540466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNaZrSb2F13_relaxed.cif,-3.1434832,CsNaZrSb2F13,2.0555555555555554,1.3933262448871613
CrystalFlow-gen,formula_Cs3HgTe6_relaxed.cif,0.9998064,-0.0945544152353619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3HgTe6_relaxed.cif,-0.61257255,Cs3HgTe6,3.3,1.8466185312619385
CrystalFlow-gen,formula_CuAg2P3Se8_relaxed.cif,0.9994304,-0.118227592124095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuAg2P3Se8_relaxed.cif,-0.11821452,CuAg2P3Se8,2.2142857142857144,0.7726181304565691
CrystalFlow-gen,formula_CuH4Se3_relaxed.cif,0.00059006363,-0.468719300951059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuH4Se3_relaxed.cif,-0.24348107,CuH4Se3,1.625,1.3169567191065923
CrystalFlow-gen,formula_Dy3Co9B5_relaxed.cif,-0.0016614422,-0.1325920027516445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Co9B5_relaxed.cif,-0.44033295,Dy3Co9B5,3.3529411764705883,1.7469696946961761
CrystalFlow-gen,formula_Cs2As(HCl)2_relaxed.cif,0.9992286,-4.334873500582945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2As(HCl)2_relaxed.cif,-1.2490878,Cs2As(HCl)2,3.142857142857143,2.2946254863155735
CrystalFlow-gen,formula_Cu2Hg_relaxed.cif,-0.0016348064,-0.9214352147638896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2Hg_relaxed.cif,0.1864362,Cu2Hg,6.0,4.242640687119285
CrystalFlow-gen,formula_Er5(SbS4)3_relaxed.cif,1.0007527,-0.2274300221064656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er5(SbS4)3_relaxed.cif,-1.6378242,Er5(SbS4)3,3.55,1.5321553446044562
CrystalFlow-gen,formula_CsRb2LiCl6_relaxed.cif,0.999753,-0.5138731108549739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb2LiCl6_relaxed.cif,-1.8387977,CsRb2LiCl6,2.3,1.4866068747318504
CrystalFlow-gen,formula_Cs7I9_relaxed.cif,0.9970218,-0.1374147902010732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs7I9_relaxed.cif,-1.5301503,Cs7I9,5.1875,1.7036266463048764
CrystalFlow-gen,formula_Dy3Al3Pt2_relaxed.cif,-0.0004219748,-0.0346441738954904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Al3Pt2_relaxed.cif,-0.97652817,Dy3Al3Pt2,4.625,1.7275343701356567
CrystalFlow-gen,formula_DyErAgRh_relaxed.cif,-0.00054811314,-8.377774644322566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyErAgRh_relaxed.cif,-0.5904666,DyErAgRh,8.0,0.0
CrystalFlow-gen,formula_Cs2CaF7_relaxed.cif,1.0004827,-0.748313150466817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2CaF7_relaxed.cif,-2.568464,Cs2CaF7,3.1,2.3000000000000003
CrystalFlow-gen,formula_CsSnCl3_relaxed.cif,1.0009758,-0.9058842585310416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsSnCl3_relaxed.cif,-1.8169932,CsSnCl3,4.8,3.919183588453085
CrystalFlow-gen,formula_Cs2Dy2Ag3Te5_relaxed.cif,1.0003657,-0.4421762701924797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Dy2Ag3Te5_relaxed.cif,-1.0960836,Cs2Dy2Ag3Te5,4.0,1.1547005383792515
CrystalFlow-gen,formula_Er2S3_relaxed.cif,1.0005751,-0.057458291524911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2S3_relaxed.cif,-2.3471766,Er2S3,4.35,1.1079259903080168
CrystalFlow-gen,formula_Er5Ge5Pd6_relaxed.cif,0.00013272837,-0.0335871010757205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er5Ge5Pd6_relaxed.cif,-0.9112308,Er5Ge5Pd6,5.1875,1.911110606427582
CrystalFlow-gen,formula_Cs2Nd3UO8_relaxed.cif,1.0001324,-0.1643639320842841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Nd3UO8_relaxed.cif,-3.3067396,Cs2Nd3UO8,2.642857142857143,1.287696884094282
CrystalFlow-gen,formula_Dy4Si7Ir5_relaxed.cif,0.00068376213,-0.0493142261010654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy4Si7Ir5_relaxed.cif,-0.9871656,Dy4Si7Ir5,5.0,2.345207879911715
CrystalFlow-gen,formula_Cs3Ga5Se6_relaxed.cif,0.997996,-0.4238266833004819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Ga5Se6_relaxed.cif,-1.0702225,Cs3Ga5Se6,3.142857142857143,1.6842608746502281
CrystalFlow-gen,formula_CuAgTe3_relaxed.cif,0.0008591302,-0.1544255003654336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuAgTe3_relaxed.cif,-0.20880024,CuAgTe3,4.0,0.8944271909999159
CrystalFlow-gen,formula_CuTeMo2(S2N)2_relaxed.cif,0.00040579215,-0.3020467400672612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuTeMo2(S2N)2_relaxed.cif,-0.58549887,CuTeMo2(S2N)2,1.9,1.044030650891055
CrystalFlow-gen,formula_Cs2YAgF6_relaxed.cif,1.0000254,-1.3274177120680992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2YAgF6_relaxed.cif,-3.3074164,Cs2YAgF6,4.2,4.354308211415448
CrystalFlow-gen,formula_Cu2Cl_relaxed.cif,0.0030178204,-0.0380439264913894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2Cl_relaxed.cif,-0.4848015,Cu2Cl,4.666666666666667,1.8408935028645435
CrystalFlow-gen,formula_DyBOF_relaxed.cif,0.0022591054,-6.669433205377555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyBOF_relaxed.cif,-2.7595966,DyBOF,2.0,1.224744871391589
CrystalFlow-gen,formula_Cs2SrGe2Te3Se2_relaxed.cif,1.0008336,-0.0522420495504128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2SrGe2Te3Se2_relaxed.cif,-1.0880777,Cs2SrGe2Te3Se2,2.6,1.854723699099141
CrystalFlow-gen,formula_DyAl7_relaxed.cif,0.0003518276,-9.409136583887489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAl7_relaxed.cif,-0.23344812,DyAl7,12.0,0.0
CrystalFlow-gen,formula_Er2RuPt_relaxed.cif,-0.00085962564,1.6392622718976126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2RuPt_relaxed.cif,-0.88869023,Er2RuPt,8.0,0.0
CrystalFlow-gen,formula_Cs2GdAuCl6_relaxed.cif,1.0005741,-0.1625603099216928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2GdAuCl6_relaxed.cif,-2.2174258,Cs2GdAuCl6,2.2,1.7204650534085255
CrystalFlow-gen,formula_Cs6Bi5SbTe4_relaxed.cif,0.998106,-0.0235544937309744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs6Bi5SbTe4_relaxed.cif,-0.785777,Cs6Bi5SbTe4,2.4375,1.6571341979453564
CrystalFlow-gen,formula_Cs2LiHgF6_relaxed.cif,0.0035482123,-0.5770058851223162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiHgF6_relaxed.cif,-2.4527571,Cs2LiHgF6,4.0,4.147288270665544
CrystalFlow-gen,formula_CsTm2SbO6_relaxed.cif,0.9990368,-0.2808786524238967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTm2SbO6_relaxed.cif,-2.8639727,CsTm2SbO6,2.25,1.2599603168354152
CrystalFlow-gen,formula_Cs3Sc2N2O7_relaxed.cif,0.99959385,-0.402577932118735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Sc2N2O7_relaxed.cif,-1.8503138,Cs3Sc2N2O7,1.5714285714285714,0.7284313590846836
CrystalFlow-gen,formula_CsRb2MnF6_relaxed.cif,1.00081,-0.5726390268892245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb2MnF6_relaxed.cif,-2.9888928,CsRb2MnF6,2.9,2.4269322199023193
CrystalFlow-gen,formula_Eu2SbO7_relaxed.cif,-0.0013699457,-0.0834533556436751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2SbO7_relaxed.cif,-2.1160426,Eu2SbO7,2.3,2.0024984394500787
CrystalFlow-gen,formula_Eu2PtBr7_relaxed.cif,0.9978429,-0.0407457292654634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2PtBr7_relaxed.cif,-1.8111193,Eu2PtBr7,2.5,1.746424919657298
CrystalFlow-gen,formula_DyCdPdRu_relaxed.cif,-5.8617443e-05,-7.42888043720952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCdPdRu_relaxed.cif,-0.42446288,DyCdPdRu,8.0,0.0
CrystalFlow-gen,formula_Cu(PdO)2_relaxed.cif,-0.0009943917,-0.2032181888492533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu(PdO)2_relaxed.cif,-0.66791797,Cu(PdO)2,3.2,1.16619037896906
CrystalFlow-gen,formula_CsRb3_relaxed.cif,-0.0036797673,-0.3179263556404451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb3_relaxed.cif,0.022919163,CsRb3,6.0,0.0
CrystalFlow-gen,formula_ErMgAg4_relaxed.cif,-0.00018828362,-0.4081483406519485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErMgAg4_relaxed.cif,-0.26154333,ErMgAg4,10.0,0.0
CrystalFlow-gen,formula_Cs5Mn(NbTe5)2_relaxed.cif,1.0001779,-0.3551806918319579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5Mn(NbTe5)2_relaxed.cif,-0.9185684,Cs5Mn(NbTe5)2,3.111111111111111,1.7603310575283178
CrystalFlow-gen,formula_Cu2HgPb3O8_relaxed.cif,0.0008224845,-5.254382210941881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2HgPb3O8_relaxed.cif,-1.0043095,Cu2HgPb3O8,2.5714285714285716,1.6350747346085137
CrystalFlow-gen,formula_Cs2RbScCl6_relaxed.cif,0.9998908,-0.2678935599672758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbScCl6_relaxed.cif,-2.4794393,Cs2RbScCl6,2.8,2.227105745132009
CrystalFlow-gen,formula_ErCrRu2_relaxed.cif,0.0002360791,-8.25968847039629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErCrRu2_relaxed.cif,-0.046474293,ErCrRu2,8.0,0.0
CrystalFlow-gen,formula_CsPdO2_relaxed.cif,-0.0023998283,-0.8745602680087748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsPdO2_relaxed.cif,-1.1285182,CsPdO2,3.0,1.5
CrystalFlow-gen,formula_DyErZnCd_relaxed.cif,-0.0009669289,-5.7975813354115225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyErZnCd_relaxed.cif,-0.32154635,DyErZnCd,8.0,0.0
CrystalFlow-gen,formula_Cs2KSrI6_relaxed.cif,0.9990133,-0.2412593105352599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KSrI6_relaxed.cif,-1.7136228,Cs2KSrI6,3.0,2.0976176963403033
CrystalFlow-gen,formula_DyAl8Fe3Cu_relaxed.cif,0.00034797192,-0.8963611878117251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAl8Fe3Cu_relaxed.cif,-0.4095444,DyAl8Fe3Cu,5.769230769230769,2.0811921936105664
CrystalFlow-gen,formula_Cs3PaF6_relaxed.cif,0.99961174,-1.2314403532275674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3PaF6_relaxed.cif,-3.498534,Cs3PaF6,2.4,1.9595917942265424
CrystalFlow-gen,formula_Cs2Rb3Mn2Te3_relaxed.cif,0.9968562,-0.0340320478980421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Rb3Mn2Te3_relaxed.cif,-0.5840218,Cs2Rb3Mn2Te3,3.2,1.4000000000000001
CrystalFlow-gen,formula_CsLiSc4I9_relaxed.cif,0.4297941,-0.0244041360866658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLiSc4I9_relaxed.cif,-1.4104496,CsLiSc4I9,3.7333333333333334,1.8785337071473829
CrystalFlow-gen,formula_Cs2NaTlInCl5_relaxed.cif,0.99937236,-0.1669390167871093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NaTlInCl5_relaxed.cif,-1.8353932,Cs2NaTlInCl5,3.2,1.2489995996796797
CrystalFlow-gen,formula_Cs2RbHgI6_relaxed.cif,0.99715805,-0.1801426468887273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RbHgI6_relaxed.cif,-1.2549237,Cs2RbHgI6,2.9,2.2113344387495983
CrystalFlow-gen,formula_Eu2Ti(MoO4)3_relaxed.cif,-0.00016066805,-0.1420840213793593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2Ti(MoO4)3_relaxed.cif,-2.6339161,Eu2Ti(MoO4)3,2.1666666666666665,1.3844373104863459
CrystalFlow-gen,formula_Er3GeO6_relaxed.cif,0.99987495,-5.448402518042043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3GeO6_relaxed.cif,-3.4471407,Er3GeO6,3.0,1.4832396974191326
CrystalFlow-gen,formula_DyZnSnP2_relaxed.cif,0.00031991303,-0.5454065074206018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyZnSnP2_relaxed.cif,-0.7023219,DyZnSnP2,4.0,1.8973665961010275
CrystalFlow-gen,formula_Er2Fe3Ru_relaxed.cif,9.506568e-05,-1.0983931831779052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Fe3Ru_relaxed.cif,-0.11430155,Er2Fe3Ru,2.6666666666666665,1.699673171197595
CrystalFlow-gen,formula_Cs3TlCl6_relaxed.cif,0.99992216,-4.9925472070865546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3TlCl6_relaxed.cif,-1.8694955,Cs3TlCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_Dy4Si5Rh3_relaxed.cif,0.0002976805,-1.2208723130400978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy4Si5Rh3_relaxed.cif,-0.96315277,Dy4Si5Rh3,4.666666666666667,1.8408935028645435
CrystalFlow-gen,formula_ErMgTl2_relaxed.cif,-0.0004233271,-8.281037425763745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErMgTl2_relaxed.cif,-0.20228544,ErMgTl2,12.0,0.0
CrystalFlow-gen,formula_DyBIr2_relaxed.cif,-0.00060980394,-1.3000657214829958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyBIr2_relaxed.cif,-0.75345385,DyBIr2,2.625,1.653594569415369
CrystalFlow-gen,formula_ErAl2_relaxed.cif,-0.00012931228,1.7190983903042726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAl2_relaxed.cif,-0.516754,ErAl2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Er2TiSb2_relaxed.cif,-0.0014774203,-0.0328622929067009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2TiSb2_relaxed.cif,-0.77818036,Er2TiSb2,4.8,1.6
CrystalFlow-gen,formula_Er2Si3Pd4_relaxed.cif,0.0007068366,-0.052880510772915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Si3Pd4_relaxed.cif,-0.94544876,Er2Si3Pd4,5.777777777777778,2.9355210696939795
CrystalFlow-gen,formula_ErNbRu2_relaxed.cif,-0.0003466457,-1.051564684736764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErNbRu2_relaxed.cif,-0.350912,ErNbRu2,8.0,0.0
CrystalFlow-gen,formula_Cs2Tl6VO7_relaxed.cif,0.99959433,-0.081753505511455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Tl6VO7_relaxed.cif,-1.4162617,Cs2Tl6VO7,1.9375,0.9662265521087692
CrystalFlow-gen,formula_Er3Ni3Ge2_relaxed.cif,-0.0005646646,-0.029439431169358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ni3Ge2_relaxed.cif,-0.7181909,Er3Ni3Ge2,5.625,2.2878756522153907
CrystalFlow-gen,formula_Er2MgPt_relaxed.cif,-0.00084548444,-0.7344758597770009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2MgPt_relaxed.cif,-0.7649263,Er2MgPt,4.416666666666667,2.1392496088322392
CrystalFlow-gen,formula_CsLi2Nb2Ga2S7_relaxed.cif,0.9997432,-1.5057778469833811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLi2Nb2Ga2S7_relaxed.cif,-1.28595,CsLi2Nb2Ga2S7,2.7857142857142856,1.3190132366156704
CrystalFlow-gen,formula_Dy2MgCd_relaxed.cif,-0.0002225861,-1.0428104028093189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2MgCd_relaxed.cif,-0.20306915,Dy2MgCd,8.0,0.0
CrystalFlow-gen,formula_Dy4Sn7Ir4_relaxed.cif,0.0010503009,-0.0631865068747942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy4Sn7Ir4_relaxed.cif,-0.7442254,Dy4Sn7Ir4,4.0,2.250925735484551
CrystalFlow-gen,formula_Cs3Fe2F7_relaxed.cif,0.999591,-0.5300585690655109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Fe2F7_relaxed.cif,-2.7606473,Cs3Fe2F7,3.25,2.520747243709029
CrystalFlow-gen,formula_Eu15Co4_relaxed.cif,-0.004354473,-6.099282264040553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu15Co4_relaxed.cif,-0.039448097,Eu15Co4,2.1052631578947367,1.7135600627473375
CrystalFlow-gen,formula_CsAgO5_relaxed.cif,-0.001300253,-1.9939283988452403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsAgO5_relaxed.cif,-0.61130846,CsAgO5,2.5714285714285716,2.0603150145508513
CrystalFlow-gen,formula_Cu2Si5O13_relaxed.cif,0.99823475,-0.1386309001606682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2Si5O13_relaxed.cif,-2.5101101,Cu2Si5O13,2.4,1.1575836902790226
CrystalFlow-gen,formula_CsNa2In_relaxed.cif,-0.0028700419,-0.8073729253616088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNa2In_relaxed.cif,0.02399993,CsNa2In,12.0,0.0
CrystalFlow-gen,formula_CsKInAgF6_relaxed.cif,1.0014343,-0.2230060505206846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKInAgF6_relaxed.cif,-2.652161,CsKInAgF6,3.2,2.749545416973504
CrystalFlow-gen,formula_Er2S2O_relaxed.cif,0.9991603,-0.5809156122477995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2S2O_relaxed.cif,-2.9608393,Er2S2O,3.55,1.2031209415515967
CrystalFlow-gen,formula_DyCrC2_relaxed.cif,-0.0004888065,-0.2069030701066686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCrC2_relaxed.cif,-0.2951432,DyCrC2,2.5,1.5811388300841898
CrystalFlow-gen,formula_DyMg2_relaxed.cif,-0.0013661943,-1.3172716034151378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMg2_relaxed.cif,-0.057873204,DyMg2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Cs(BiO)2_relaxed.cif,0.99776316,-0.51133274058799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs(BiO)2_relaxed.cif,-1.334066,Cs(BiO)2,2.4,1.019803902718557
CrystalFlow-gen,formula_DyErMgCd_relaxed.cif,-0.00057721883,-6.560095573625896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyErMgCd_relaxed.cif,-0.19493012,DyErMgCd,8.0,0.0
CrystalFlow-gen,formula_ErAlSi2_relaxed.cif,-3.0897558e-05,-0.1150614291651739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAlSi2_relaxed.cif,-0.396222,ErAlSi2,6.5,2.179449471770337
CrystalFlow-gen,formula_CuSiNi2_relaxed.cif,0.0002145581,-1.147503922419121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuSiNi2_relaxed.cif,-0.3710149,CuSiNi2,8.0,0.0
CrystalFlow-gen,formula_Er11Co5Bi2_relaxed.cif,-0.0018694401,-8.507634759693395e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er11Co5Bi2_relaxed.cif,-0.39430588,Er11Co5Bi2,3.0,1.7638342073763937
CrystalFlow-gen,formula_Eu2TlCd_relaxed.cif,-0.0014045499,-7.100892208565445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2TlCd_relaxed.cif,-0.38412416,Eu2TlCd,8.0,0.0
CrystalFlow-gen,formula_Eu2Be(BO3)2_relaxed.cif,0.99911785,-0.1547741085046036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2Be(BO3)2_relaxed.cif,-3.1168828,Eu2Be(BO3)2,2.4545454545454546,1.671343300986385
CrystalFlow-gen,formula_CuAg5Cl2O8F_relaxed.cif,5.883351e-05,-0.9265884769251784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuAg5Cl2O8F_relaxed.cif,-0.55899644,CuAg5Cl2O8F,2.176470588235294,1.1496953109230625
CrystalFlow-gen,formula_Dy4Mg2Al2Cu_relaxed.cif,2.6050955e-05,-0.0355255651697614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy4Mg2Al2Cu_relaxed.cif,-0.28166598,Dy4Mg2Al2Cu,2.888888888888889,1.286204100310025
CrystalFlow-gen,formula_CuNi2Ge2Se_relaxed.cif,-0.001085408,-0.2189690376078527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuNi2Ge2Se_relaxed.cif,-0.24586827,CuNi2Ge2Se,5.5,1.5
CrystalFlow-gen,formula_Cs5Er3PdCl11_relaxed.cif,0.9993758,-0.1833847521178939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5Er3PdCl11_relaxed.cif,-2.417494,Cs5Er3PdCl11,2.4,1.5937377450509227
CrystalFlow-gen,formula_DySiAu_relaxed.cif,-0.00012109429,-3.883049751184624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DySiAu_relaxed.cif,-0.8322824,DySiAu,6.0,4.242640687119285
CrystalFlow-gen,formula_CsI2_relaxed.cif,0.99672174,-0.6442943989616433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsI2_relaxed.cif,-1.29273,CsI2,3.3333333333333335,1.8856180831641267
CrystalFlow-gen,formula_Er4Ni7C_relaxed.cif,-0.00061397254,-0.0888462912869076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er4Ni7C_relaxed.cif,-0.4650268,Er4Ni7C,3.0833333333333335,2.1392496088322392
CrystalFlow-gen,formula_Eu2Sc2Cu2Ge3_relaxed.cif,-0.0006692745,-0.0838813923346741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2Sc2Cu2Ge3_relaxed.cif,-0.6353816,Eu2Sc2Cu2Ge3,4.0,2.449489742783178
CrystalFlow-gen,formula_CsBiS2_relaxed.cif,0.99836874,-0.2840502816347399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBiS2_relaxed.cif,-1.0712092,CsBiS2,4.5,1.5
CrystalFlow-gen,formula_DyAlNi6_relaxed.cif,-8.523464e-05,-0.3293816770578805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAlNi6_relaxed.cif,-0.3811139,DyAlNi6,7.0625,1.2975337182516684
CrystalFlow-gen,formula_Cs3Pr2SmTa2O12_relaxed.cif,0.9990901,-0.1672554759918307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Pr2SmTa2O12_relaxed.cif,-3.093756,Cs3Pr2SmTa2O12,2.35,1.5580436450882882
CrystalFlow-gen,formula_CsAuSeO_relaxed.cif,0.9990262,-0.1350520997102172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsAuSeO_relaxed.cif,-1.1407812,CsAuSeO,1.75,0.82915619758885
CrystalFlow-gen,formula_Cs3Rh5S8_relaxed.cif,0.0014907867,-0.1797848498636088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Rh5S8_relaxed.cif,-0.9566852,Cs3Rh5S8,3.375,1.3635890143294642
CrystalFlow-gen,formula_Eu2InCuAs2_relaxed.cif,-0.0005143061,-0.0550649092211852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2InCuAs2_relaxed.cif,-0.8300642,Eu2InCuAs2,5.0,2.8284271247461903
CrystalFlow-gen,formula_DyMgAl_relaxed.cif,-0.00111074,-1.0916312397598079e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMgAl_relaxed.cif,-0.28765345,DyMgAl,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Cs2LiPrCl6_relaxed.cif,1.0011001,-0.2732731736602187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2LiPrCl6_relaxed.cif,-2.4555495,Cs2LiPrCl6,2.7,2.147091055358389
CrystalFlow-gen,formula_Dy3Re5Ge4_relaxed.cif,-0.0012390949,-0.055767131927527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Re5Ge4_relaxed.cif,-0.3266049,Dy3Re5Ge4,5.916666666666667,1.6051133570215184
CrystalFlow-gen,formula_Er3Ti4O13_relaxed.cif,1.0007272,-1.0656415251932547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ti4O13_relaxed.cif,-3.6072543,Er3Ti4O13,2.45,1.8020821290940099
CrystalFlow-gen,formula_DyIn2Sn_relaxed.cif,0.00057074055,-3.41928941296039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyIn2Sn_relaxed.cif,-0.42617327,DyIn2Sn,12.0,0.0
CrystalFlow-gen,formula_CsTlInHgF6_relaxed.cif,1.0011582,-2.0961053730456287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTlInHgF6_relaxed.cif,-2.455844,CsTlInHgF6,2.4,1.8547236990991407
CrystalFlow-gen,formula_Eu3Rh2_relaxed.cif,-0.0027365983,-1.1471465463578308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3Rh2_relaxed.cif,-0.46221364,Eu3Rh2,4.4,1.3564659966250536
CrystalFlow-gen,formula_DySn2Au_relaxed.cif,0.0006148331,-1.3648842124778744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DySn2Au_relaxed.cif,-0.58388865,DySn2Au,6.75,2.222048604328897
CrystalFlow-gen,formula_Cs3(NiSe2)4_relaxed.cif,0.9979683,-0.0349099467073084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3(NiSe2)4_relaxed.cif,-0.7863505,Cs3(NiSe2)4,3.2,1.1661903789690602
CrystalFlow-gen,formula_Er3Tl_relaxed.cif,6.9245696e-05,-5.4907907223695854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Tl_relaxed.cif,-0.16518146,Er3Tl,12.0,0.0
CrystalFlow-gen,formula_Dy7NiBr8_relaxed.cif,0.9978601,-6.7049260262857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy7NiBr8_relaxed.cif,-1.6328638,Dy7NiBr8,2.5,1.4577379737113252
CrystalFlow-gen,formula_CrHgF6_relaxed.cif,0.07707761,-0.3962492009704283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrHgF6_relaxed.cif,-2.3227837,CrHgF6,2.25,2.165063509461097
CrystalFlow-gen,formula_Eu2H5_relaxed.cif,-0.0016720928,-0.0422650523461683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2H5_relaxed.cif,-0.75751877,Eu2H5,6.857142857142857,1.7261494247992248
CrystalFlow-gen,formula_CsTa2Cl7_relaxed.cif,1.0001138,-0.1682920313028234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsTa2Cl7_relaxed.cif,-1.9526398,CsTa2Cl7,2.5,1.6881943016134133
CrystalFlow-gen,formula_Cs5(AsCl6)2_relaxed.cif,1.001925,-0.2355426192723377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5(AsCl6)2_relaxed.cif,-1.7774032,Cs5(AsCl6)2,2.1052631578947367,1.333564153612624
CrystalFlow-gen,formula_CsKRbPrF6_relaxed.cif,1.0021089,-0.1247355379608524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKRbPrF6_relaxed.cif,-3.5780141,CsKRbPrF6,3.0,2.449489742783178
CrystalFlow-gen,formula_Cu2(AsSe)3_relaxed.cif,0.9880768,-0.0829977337226069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2(AsSe)3_relaxed.cif,-0.008319229,Cu2(AsSe)3,3.625,0.6959705453537527
CrystalFlow-gen,formula_Dy2Au_relaxed.cif,-0.00043643266,-0.3635264457259869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Au_relaxed.cif,-0.60094786,Dy2Au,4.75,1.963203164898291
CrystalFlow-gen,formula_CsN_relaxed.cif,0.46848264,-1.6702852448421397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsN_relaxed.cif,0.28583416,CsN,1.6666666666666667,1.1055415967851332
CrystalFlow-gen,formula_CsY3(SbSe4)2_relaxed.cif,1.0006889,-0.220027342722825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsY3(SbSe4)2_relaxed.cif,-1.5206068,CsY3(SbSe4)2,3.142857142857143,1.2453996981544782
CrystalFlow-gen,formula_Cu3Bi2Pt2S5_relaxed.cif,0.9967536,-0.5933644462003193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3Bi2Pt2S5_relaxed.cif,-0.54676884,Cu3Bi2Pt2S5,3.25,1.0103629710818451
CrystalFlow-gen,formula_Eu2InGa2_relaxed.cif,-0.0009397343,-1.704540178233816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2InGa2_relaxed.cif,-0.58668983,Eu2InGa2,6.8,3.9191835884530852
CrystalFlow-gen,formula_CrO2_relaxed.cif,0.019361116,-0.0611435077268756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrO2_relaxed.cif,-1.9418529,CrO2,3.6666666666666665,1.0274023338281628
CrystalFlow-gen,formula_CsCoO2_relaxed.cif,0.9993819,-0.0779576370245729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCoO2_relaxed.cif,-1.4289623,CsCoO2,2.3333333333333335,1.1055415967851332
CrystalFlow-gen,formula_ErAlTl2_relaxed.cif,2.6147813e-05,-7.123845042301066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAlTl2_relaxed.cif,-0.2254335,ErAlTl2,12.0,0.0
CrystalFlow-gen,formula_Er2CuOs_relaxed.cif,-0.00027948245,-8.225946853928417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2CuOs_relaxed.cif,-0.27942723,Er2CuOs,8.0,0.0
CrystalFlow-gen,formula_Cs3CuO4_relaxed.cif,0.0034638196,-0.3714956621610532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3CuO4_relaxed.cif,-1.1294547,Cs3CuO4,2.75,1.6393596310755
CrystalFlow-gen,formula_CsPS3_relaxed.cif,1.0016809,-0.1443951273588013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsPS3_relaxed.cif,-0.9605411,CsPS3,2.8,2.749545416973504
CrystalFlow-gen,formula_ErSb2Au_relaxed.cif,-0.0009461157,-0.5215442996566368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErSb2Au_relaxed.cif,-0.6953201,ErSb2Au,5.5,1.6583123951777
CrystalFlow-gen,formula_Cs4K2CuBr4Cl7_relaxed.cif,1.0007218,-0.1375160313538071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs4K2CuBr4Cl7_relaxed.cif,-1.6891676,Cs4K2CuBr4Cl7,2.4444444444444446,1.5713484026367723
CrystalFlow-gen,formula_Er2Al3Cr_relaxed.cif,0.0014173761,-1.2115088965151412e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2Al3Cr_relaxed.cif,-0.34798747,Er2Al3Cr,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_DyMgRh2_relaxed.cif,-0.0007905476,-9.100544136804424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyMgRh2_relaxed.cif,-0.711375,DyMgRh2,8.0,0.0
CrystalFlow-gen,formula_Er4(Ga3Ni)3_relaxed.cif,-0.0015002564,-0.0446167514580684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er4(Ga3Ni)3_relaxed.cif,-0.6241157,Er4(Ga3Ni)3,5.625,3.3330729064933458
CrystalFlow-gen,formula_Cs4ThCl9_relaxed.cif,1.0025053,-0.3436434641112725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs4ThCl9_relaxed.cif,-2.4484167,Cs4ThCl9,2.2142857142857144,1.6115020246683538
CrystalFlow-gen,formula_Cs3InI6_relaxed.cif,0.9982308,-0.0651940318257369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3InI6_relaxed.cif,-1.2613946,Cs3InI6,2.3,1.9519221295943134
CrystalFlow-gen,formula_CsYbGa3(HO4)2_relaxed.cif,0.99839234,-1.425934279927035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsYbGa3(HO4)2_relaxed.cif,-2.0103178,CsYbGa3(HO4)2,2.2666666666666666,1.6519348924485158
CrystalFlow-gen,formula_Eu3C2_relaxed.cif,-0.00068450347,-8.145924144289611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3C2_relaxed.cif,0.31522718,Eu3C2,4.8,1.469693845669907
CrystalFlow-gen,formula_Eu3Ge4Rh5_relaxed.cif,-0.00074414164,-0.0779811404789192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3Ge4Rh5_relaxed.cif,-0.75533843,Eu3Ge4Rh5,5.25,2.384848003542364
CrystalFlow-gen,formula_CuSnTe2_relaxed.cif,0.003249485,-0.6502205118726211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuSnTe2_relaxed.cif,-0.13539238,CuSnTe2,3.0,1.0
CrystalFlow-gen,formula_CsFe(PO4)2_relaxed.cif,1.0009407,-0.3405452376789434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsFe(PO4)2_relaxed.cif,-2.0354154,CsFe(PO4)2,2.1666666666666665,1.6749792701868151
CrystalFlow-gen,formula_Dy3ZnCo15_relaxed.cif,-0.002021268,-7.496636972301484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3ZnCo15_relaxed.cif,0.037979394,Dy3ZnCo15,5.578947368421052,1.4979209969218639
CrystalFlow-gen,formula_DyErCu2_relaxed.cif,-0.00038297102,-0.3450031444603887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyErCu2_relaxed.cif,-0.23896405,DyErCu2,8.0,0.0
CrystalFlow-gen,formula_ErZn2_relaxed.cif,-0.001325585,-0.0597008526894106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErZn2_relaxed.cif,-0.37590772,ErZn2,5.0,1.9148542155126762
CrystalFlow-gen,formula_Cs2AsAu(I2Br)2_relaxed.cif,0.9993881,-0.1276001490529716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2AsAu(I2Br)2_relaxed.cif,-1.098173,Cs2AsAu(I2Br)2,1.9,1.5132745950421556
CrystalFlow-gen,formula_CsCu2NiO8_relaxed.cif,0.0017425492,-0.0917803531210289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCu2NiO8_relaxed.cif,-0.96574974,CsCu2NiO8,2.75,1.963203164898291
CrystalFlow-gen,formula_Cs2NbAgF6_relaxed.cif,0.9991667,-0.195025347112838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NbAgF6_relaxed.cif,-2.811736,Cs2NbAgF6,2.0,1.2649110640673518
CrystalFlow-gen,formula_CrPb2F6_relaxed.cif,1.000027,-0.3792489382420868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrPb2F6_relaxed.cif,-2.7429118,CrPb2F6,2.2222222222222223,1.227262335243029
CrystalFlow-gen,formula_Cu5O3F10_relaxed.cif,0.0017706752,-0.6788338302516469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu5O3F10_relaxed.cif,-1.4294722,Cu5O3F10,2.2777777777777777,1.145307118227128
CrystalFlow-gen,formula_CsRb(BiCl3)2_relaxed.cif,1.0008965,-0.3247080824008878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsRb(BiCl3)2_relaxed.cif,-1.6637899,CsRb(BiCl3)2,1.9,1.044030650891055
CrystalFlow-gen,formula_ErIr_relaxed.cif,-0.00025213882,-1.0264651285147943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErIr_relaxed.cif,-0.88789713,ErIr,8.0,0.0
CrystalFlow-gen,formula_Eu2B3H11_relaxed.cif,0.99760616,-0.0310745485445791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2B3H11_relaxed.cif,-0.4664405,Eu2B3H11,2.5625,2.6450129961873534
CrystalFlow-gen,formula_Eu3N13_relaxed.cif,-0.00053939223,-0.1178865327211356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3N13_relaxed.cif,-0.54337204,Eu3N13,1.625,0.6959705453537527
CrystalFlow-gen,formula_CsK3In3SbAs2_relaxed.cif,0.99885607,-0.0441683224833543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsK3In3SbAs2_relaxed.cif,-0.4459944,CsK3In3SbAs2,3.8,2.181742422927143
CrystalFlow-gen,formula_Dy2CoSn8Rh_relaxed.cif,0.0006608665,-1.3305816662172298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2CoSn8Rh_relaxed.cif,-0.438261,Dy2CoSn8Rh,5.416666666666667,3.522743564641375
CrystalFlow-gen,formula_Cs3KI6_relaxed.cif,0.99778557,-0.1556212283076647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3KI6_relaxed.cif,-1.3874073,Cs3KI6,3.9,2.3853720883753127
CrystalFlow-gen,formula_CsKRb2F6_relaxed.cif,0.99991155,-0.0699570274462785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKRb2F6_relaxed.cif,-2.457881,CsKRb2F6,3.8,2.227105745132009
CrystalFlow-gen,formula_CsMgSi2F8_relaxed.cif,1.0025077,-0.1951849399696505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsMgSi2F8_relaxed.cif,-3.22252,CsMgSi2F8,2.1666666666666665,1.7716909687891083
CrystalFlow-gen,formula_Er(GeIr)2_relaxed.cif,0.0005908944,-1.921135094987397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er(GeIr)2_relaxed.cif,-0.63773036,Er(GeIr)2,4.2,2.85657137141714
CrystalFlow-gen,formula_CuCl_relaxed.cif,0.9998219,-0.3955516628020625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuCl_relaxed.cif,-0.69941866,CuCl,4.0,0.0
CrystalFlow-gen,formula_Er11Co4Sb3_relaxed.cif,-0.0005446747,-0.2227757280342949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er11Co4Sb3_relaxed.cif,-0.548934,Er11Co4Sb3,2.5555555555555554,1.640535895581489
CrystalFlow-gen,formula_Cs2CaTi3F12_relaxed.cif,1.0022618,-0.1411299369626633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2CaTi3F12_relaxed.cif,-3.5480669,Cs2CaTi3F12,2.1666666666666665,1.3844373104863459
CrystalFlow-gen,formula_Cs2KSi(BrCl)3_relaxed.cif,0.9988917,-0.4717837372535106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KSi(BrCl)3_relaxed.cif,-1.8515252,Cs2KSi(BrCl)3,1.5,0.6708203932499369
CrystalFlow-gen,formula_Cs2K2HgAuBr4_relaxed.cif,0.99859285,-0.0528152054443132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2K2HgAuBr4_relaxed.cif,-1.4985887,Cs2K2HgAuBr4,3.1,1.7
CrystalFlow-gen,formula_Dy3UTe8_relaxed.cif,0.00013248622,-1.7197904294119737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3UTe8_relaxed.cif,-1.4164495,Dy3UTe8,4.333333333333333,1.4907119849998598
CrystalFlow-gen,formula_Er2(AlSi)3_relaxed.cif,0.0004863739,-1.0784067858281714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2(AlSi)3_relaxed.cif,-0.44561085,Er2(AlSi)3,5.25,2.817356917396161
CrystalFlow-gen,formula_CsIN3O5_relaxed.cif,0.9995799,-1.0425064595942688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsIN3O5_relaxed.cif,-0.7326888,CsIN3O5,1.65,1.4239030865898141
CrystalFlow-gen,formula_CsPt4_relaxed.cif,-0.0017591789,-0.0143822300335291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsPt4_relaxed.cif,-0.050081775,CsPt4,7.6,3.2000000000000006
CrystalFlow-gen,formula_CrS2O9_relaxed.cif,1.0030109,-0.3779459575025906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrS2O9_relaxed.cif,-1.6720412,CrS2O9,1.75,1.2332207155790618
CrystalFlow-gen,formula_Dy(SiO2)3_relaxed.cif,1.0007907,-2.385247651730165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy(SiO2)3_relaxed.cif,-2.8086846,Dy(SiO2)3,2.0,0.8944271909999159
CrystalFlow-gen,formula_Dy2ZnO5_relaxed.cif,1.0005552,-0.8111963823994087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2ZnO5_relaxed.cif,-2.7081883,Dy2ZnO5,2.75,1.3919410907075054
CrystalFlow-gen,formula_CsLiSb2C2I2O11F_relaxed.cif,0.99929845,-0.2108767966791405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsLiSb2C2I2O11F_relaxed.cif,-1.7253653,CsLiSb2C2I2O11F,1.95,0.9733961166965892
CrystalFlow-gen,formula_CrFe6NiO12_relaxed.cif,0.99998677,-0.4116086885360336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrFe6NiO12_relaxed.cif,-1.5785568,CrFe6NiO12,3.35,1.0136567466356645
CrystalFlow-gen,formula_DyGaNi_relaxed.cif,-0.0016327575,-9.96777259051202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyGaNi_relaxed.cif,-0.6357557,DyGaNi,3.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_Cs2RhF5_relaxed.cif,0.09399201,-0.878927049000648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2RhF5_relaxed.cif,-2.5639932,Cs2RhF5,3.5,3.4641016151377544
CrystalFlow-gen,formula_Eu4Sb3_relaxed.cif,-0.0015918091,-7.10082561962682e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu4Sb3_relaxed.cif,-1.1701952,Eu4Sb3,4.357142857142857,1.540275618060559
CrystalFlow-gen,formula_CuSiAg_relaxed.cif,0.00087323785,-1.8478773324308269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CuSiAg_relaxed.cif,0.02300185,CuSiAg,4.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_Eu4In2Au_relaxed.cif,-0.0013286434,-7.84941353699272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu4In2Au_relaxed.cif,-0.55930436,Eu4In2Au,4.285714285714286,2.343031352408104
CrystalFlow-gen,formula_Cu2CI2_relaxed.cif,0.0006885454,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2CI2_relaxed.cif,0.31599274,Cu2CI2,2.8,1.469693845669907
CrystalFlow-gen,formula_Cs5FeCl10_relaxed.cif,1.0004482,-0.1002337209378959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs5FeCl10_relaxed.cif,-1.8146269,Cs5FeCl10,3.25,1.7853571071357126
CrystalFlow-gen,formula_ErLuTh2_relaxed.cif,-0.0003887117,-0.0216666117326032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErLuTh2_relaxed.cif,-0.0019363016,ErLuTh2,12.0,0.0
CrystalFlow-gen,formula_Dy(SiPd)2_relaxed.cif,0.00040315464,-5.7807988840564177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy(SiPd)2_relaxed.cif,-0.9224824,Dy(SiPd)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Eu3WO6_relaxed.cif,-0.0010376126,-0.0940213224857581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3WO6_relaxed.cif,-3.055646,Eu3WO6,2.6,1.7435595774162695
CrystalFlow-gen,formula_ErAs_relaxed.cif,-0.0033774674,-6.77777932474113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErAs_relaxed.cif,-1.5072659,ErAs,6.0,0.0
CrystalFlow-gen,formula_CsCuF4_relaxed.cif,0.9994291,-0.1902122005652858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCuF4_relaxed.cif,-2.1712291,CsCuF4,2.111111111111111,1.559518760846467
CrystalFlow-gen,formula_Cu3Te2AsS7_relaxed.cif,0.9991348,-0.0148221681809769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3Te2AsS7_relaxed.cif,-0.4698987,Cu3Te2AsS7,2.3076923076923075,0.910166120476864
CrystalFlow-gen,formula_CsScCl3_relaxed.cif,1.0007597,-0.166330923093578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsScCl3_relaxed.cif,-2.4822018,CsScCl3,2.6,1.6248076809271923
CrystalFlow-gen,formula_Dy5Ge5Rh6_relaxed.cif,-0.0004496239,-0.8500661647169139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy5Ge5Rh6_relaxed.cif,-0.9143684,Dy5Ge5Rh6,4.4375,2.0300477211139643
CrystalFlow-gen,formula_Dy4Ge7Pt3_relaxed.cif,-0.0003739521,-0.0372157780456612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy4Ge7Pt3_relaxed.cif,-0.84122145,Dy4Ge7Pt3,4.928571428571429,2.7376811281052573
CrystalFlow-gen,formula_Eu2SnHg_relaxed.cif,-0.00016419962,-6.5619793822886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2SnHg_relaxed.cif,-0.63381785,Eu2SnHg,8.0,0.0
CrystalFlow-gen,formula_Eu2CdWO6_relaxed.cif,0.0012202039,-9.310525697503744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2CdWO6_relaxed.cif,-2.7098467,Eu2CdWO6,2.8,2.227105745132009
CrystalFlow-gen,formula_Cs3PdF6_relaxed.cif,1.0008688,-0.349653125184043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3PdF6_relaxed.cif,-2.5184143,Cs3PdF6,1.8,1.2489995996796797
CrystalFlow-gen,formula_CsCuF3_relaxed.cif,0.00015638024,-1.2504886951124037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCuF3_relaxed.cif,-2.3220003,CsCuF3,3.2,2.6381811916545836
CrystalFlow-gen,formula_CsZr3S5_relaxed.cif,-0.001419425,-0.2403294670673007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsZr3S5_relaxed.cif,-1.8646125,CsZr3S5,4.0,2.160246899469287
CrystalFlow-gen,formula_Cs2NbO4_relaxed.cif,0.9993403,-2.560190609455254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2NbO4_relaxed.cif,-2.5866263,Cs2NbO4,2.857142857142857,2.0995626366712954
CrystalFlow-gen,formula_Cs2SbAuCl6_relaxed.cif,1.0016869,-0.2231667997421009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2SbAuCl6_relaxed.cif,-1.5965743,Cs2SbAuCl6,2.4,2.0591260281974
CrystalFlow-gen,formula_Eu(SiAg)2_relaxed.cif,0.000113304704,5.109557884142247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu(SiAg)2_relaxed.cif,-0.33726114,Eu(SiAg)2,5.2,5.5641710972974225
CrystalFlow-gen,formula_DyB3Rh4_relaxed.cif,-0.0010096096,-0.0051108888578145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyB3Rh4_relaxed.cif,-0.64075184,DyB3Rh4,4.125,3.6550478793033614
CrystalFlow-gen,formula_Cs2KCu2F7_relaxed.cif,0.0021696799,-0.0980830255395238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2KCu2F7_relaxed.cif,-2.4061,Cs2KCu2F7,2.9166666666666665,1.7539637649874324
CrystalFlow-gen,formula_CsNdCuSnO4_relaxed.cif,0.9998112,-10.470031252193532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsNdCuSnO4_relaxed.cif,-2.0931246,CsNdCuSnO4,3.125,1.899835519196333
CrystalFlow-gen,formula_Er2TeSO_relaxed.cif,0.9997498,-0.3084347245994709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2TeSO_relaxed.cif,-2.6551826,Er2TeSO,3.4,2.0591260281974
CrystalFlow-gen,formula_Dy2Lu2MgSe9_relaxed.cif,1.0000093,-0.0698765078313017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Lu2MgSe9_relaxed.cif,-1.7226921,Dy2Lu2MgSe9,3.5,1.917960226013936
CrystalFlow-gen,formula_Er3Ga4Co7B4_relaxed.cif,-0.0009377487,-0.4063922867226168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er3Ga4Co7B4_relaxed.cif,-0.4879947,Er3Ga4Co7B4,2.6666666666666665,1.5275252316519468
CrystalFlow-gen,formula_CsAgBiBr6_relaxed.cif,0.9995022,-0.1575229632012559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsAgBiBr6_relaxed.cif,-1.1816423,CsAgBiBr6,2.7777777777777777,1.617802197617893
CrystalFlow-gen,formula_DyWC_relaxed.cif,-3.620982e-05,-0.3454303035950666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyWC_relaxed.cif,-0.2595374,DyWC,3.0,0.0
CrystalFlow-gen,formula_CrGeF5_relaxed.cif,1.0004076,-0.5789920651770784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrGeF5_relaxed.cif,-2.7384238,CrGeF5,2.5714285714285716,1.498298354528788
CrystalFlow-gen,formula_CsBi3F12_relaxed.cif,1.0025675,-0.5438794047721733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBi3F12_relaxed.cif,-2.5805392,CsBi3F12,1.8125,1.4238482187368147
CrystalFlow-gen,formula_Dy3Ga11_relaxed.cif,-0.0002849549,-0.0237801822598491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy3Ga11_relaxed.cif,-0.46072993,Dy3Ga11,5.285714285714286,2.490799396308956
CrystalFlow-gen,formula_CsW2F9_relaxed.cif,1.0010446,-0.7098155438758514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsW2F9_relaxed.cif,-2.817033,CsW2F9,2.4166666666666665,1.9346977943739836
CrystalFlow-gen,formula_Cs2Ti3Te8_relaxed.cif,0.0004989542,-0.0778522001172939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2Ti3Te8_relaxed.cif,-0.939008,Cs2Ti3Te8,4.230769230769231,2.9911110915728587
CrystalFlow-gen,formula_CsBa3Co3BiO12_relaxed.cif,0.9994235,-0.6700594347520116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsBa3Co3BiO12_relaxed.cif,-1.8369867,CsBa3Co3BiO12,2.5,1.8027756377319946
CrystalFlow-gen,formula_CsSrTh3I14_relaxed.cif,0.9993396,-0.0825009182113484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsSrTh3I14_relaxed.cif,-1.6014993,CsSrTh3I14,2.4210526315789473,1.7863750261554885
CrystalFlow-gen,formula_Er2BO5_relaxed.cif,0.99941695,-1.3193826740633154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er2BO5_relaxed.cif,-3.2762105,Er2BO5,2.75,1.920286436967152
CrystalFlow-gen,formula_DyCu_relaxed.cif,-0.00059590116,-0.3772991829529195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyCu_relaxed.cif,-0.22658524,DyCu,8.0,0.0
CrystalFlow-gen,formula_Cs2InCuCl6_relaxed.cif,1.000641,-0.1753704750009178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2InCuCl6_relaxed.cif,-1.7150049,Cs2InCuCl6,2.5,2.202271554554524
CrystalFlow-gen,formula_Eu2(P5I)3_relaxed.cif,0.9975107,-0.0321655609615852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu2(P5I)3_relaxed.cif,-0.4352962,Eu2(P5I)3,2.9,1.1789826122551597
CrystalFlow-gen,formula_Cs3MoCl6_relaxed.cif,1.0007107,-6.637185710077166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3MoCl6_relaxed.cif,-1.8756443,Cs3MoCl6,2.6,2.0591260281974
CrystalFlow-gen,formula_DyAl2_relaxed.cif,9.9636614e-05,-0.0458951246978397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyAl2_relaxed.cif,-0.48354897,DyAl2,4.666666666666667,2.6246692913372702
CrystalFlow-gen,formula_Cs2FeI7_relaxed.cif,0.93001497,-0.1176747378296716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2FeI7_relaxed.cif,-0.8780768,Cs2FeI7,2.0,2.04939015319192
CrystalFlow-gen,formula_DySn2Ir_relaxed.cif,0.0009107329,-0.4026782226059723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DySn2Ir_relaxed.cif,-0.6909318,DySn2Ir,3.375,2.057759704144291
CrystalFlow-gen,formula_CrSn2P5Cl4_relaxed.cif,1.0002011,-0.1352658061658751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrSn2P5Cl4_relaxed.cif,-0.86192167,CrSn2P5Cl4,2.1666666666666665,1.2801909579781015
CrystalFlow-gen,formula_DyZr5Te13Br_relaxed.cif,-0.00074427575,-0.17681072645893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyZr5Te13Br_relaxed.cif,-0.9514643,DyZr5Te13Br,3.9,1.6703293088490065
CrystalFlow-gen,formula_ErSn2_relaxed.cif,0.00033453107,2.9886091954389225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErSn2_relaxed.cif,-0.53167725,ErSn2,7.333333333333333,0.9428090415820634
CrystalFlow-gen,formula_Cu3Ni(GeO3)4_relaxed.cif,0.00032188743,-0.194180222924017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3Ni(GeO3)4_relaxed.cif,-1.5170076,Cu3Ni(GeO3)4,2.65,1.061838029079765
CrystalFlow-gen,formula_Cs3Bi3(BrF6)2_relaxed.cif,1.0008055,-0.6248499893096267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Bi3(BrF6)2_relaxed.cif,-2.5725558,Cs3Bi3(BrF6)2,2.2,1.4
CrystalFlow-gen,formula_Cu3P2O9_relaxed.cif,0.0010160841,-0.1131755672161633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3P2O9_relaxed.cif,-1.7234162,Cu3P2O9,2.2142857142857144,1.4232042032265193
CrystalFlow-gen,formula_CsCa2Fe3O8_relaxed.cif,1.000671,-0.5712763089277468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCa2Fe3O8_relaxed.cif,-2.0114613,CsCa2Fe3O8,3.0714285714285716,1.579524599106856
CrystalFlow-gen,formula_CsN2O5_relaxed.cif,0.99828637,-3.413968418916188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsN2O5_relaxed.cif,-1.104262,CsN2O5,2.0,1.6583123951777
CrystalFlow-gen,formula_CsAgSb_relaxed.cif,0.997908,-1.9961721959351093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsAgSb_relaxed.cif,-0.36963427,CsAgSb,3.1666666666666665,1.9507833184532708
CrystalFlow-gen,formula_Cu2SnGeSe4_relaxed.cif,0.020744994,-0.0770342055324756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu2SnGeSe4_relaxed.cif,-0.20546854,Cu2SnGeSe4,3.375,0.9921567416492215
CrystalFlow-gen,formula_Cs3Te5Pt2_relaxed.cif,0.9982538,-0.0301660121711969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs3Te5Pt2_relaxed.cif,-0.80509603,Cs3Te5Pt2,3.7,2.4515301344262523
CrystalFlow-gen,formula_Er11In2Co4Sn_relaxed.cif,-0.0014328174,-0.0124770996489549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er11In2Co4Sn_relaxed.cif,-0.35115442,Er11In2Co4Sn,3.0,2.185812841434
CrystalFlow-gen,formula_DyPtS3_relaxed.cif,0.9996252,-1.2010839792675694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_DyPtS3_relaxed.cif,-1.5612494,DyPtS3,3.2,2.039607805437114
CrystalFlow-gen,formula_Cs2SmTe8I_relaxed.cif,1.0000697,-1.0298021303547376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2SmTe8I_relaxed.cif,-0.96085584,Cs2SmTe8I,2.8333333333333335,2.1147629234082532
CrystalFlow-gen,formula_Eu3NbO4F3_relaxed.cif,-0.0021862537,-0.7608232279204213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Eu3NbO4F3_relaxed.cif,-3.5403736,Eu3NbO4F3,3.272727272727273,1.7627926754241197
CrystalFlow-gen,formula_CsAlCl2F_relaxed.cif,1.0008304,-5.075681063718387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsAlCl2F_relaxed.cif,-2.5602627,CsAlCl2F,1.4,0.4898979485566356
CrystalFlow-gen,formula_CsCdHg2_relaxed.cif,-0.0010326356,-0.4310876196542414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsCdHg2_relaxed.cif,-0.14892524,CsCdHg2,5.25,1.299038105676658
CrystalFlow-gen,formula_Cs4LiSb4I5_relaxed.cif,0.9989029,-0.0266319515426143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs4LiSb4I5_relaxed.cif,-1.127321,Cs4LiSb4I5,3.2857142857142856,2.0152479970951265
CrystalFlow-gen,formula_Er5Ge5Ru6_relaxed.cif,-0.0006195009,-0.2797063537120598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er5Ge5Ru6_relaxed.cif,-0.6524191,Er5Ge5Ru6,4.625,1.964529205687714
CrystalFlow-gen,formula_CsKSbBr7_relaxed.cif,0.9996089,-0.1687665950338731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsKSbBr7_relaxed.cif,-1.3419603,CsKSbBr7,1.7,1.1
CrystalFlow-gen,formula_Dy2Ni9B_relaxed.cif,-0.0005004592,-0.6136064058838367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Dy2Ni9B_relaxed.cif,-0.39277625,Dy2Ni9B,3.4166666666666665,2.4986107250941583
CrystalFlow-gen,formula_Cs2PdSe3_relaxed.cif,0.99579895,-0.0377376428523178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cs2PdSe3_relaxed.cif,-0.8152486,Cs2PdSe3,5.333333333333333,4.714045207910317
CrystalFlow-gen,formula_ErZn_relaxed.cif,-0.0014763027,-7.453596236758868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_ErZn_relaxed.cif,-0.3387161,ErZn,8.0,0.0
CrystalFlow-gen,formula_CrNi3B2_relaxed.cif,-0.0010282136,-1.5275017709450258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CrNi3B2_relaxed.cif,-0.311673,CrNi3B2,4.333333333333333,1.5456030825826172
CrystalFlow-gen,formula_CsPdF3_relaxed.cif,0.00013867766,-3.307308843249498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_CsPdF3_relaxed.cif,-2.169863,CsPdF3,3.2,2.6381811916545836
CrystalFlow-gen,formula_Er9Te11_relaxed.cif,0.9996592,-0.0044669291778098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Er9Te11_relaxed.cif,-1.5224857,Er9Te11,4.8,0.812403840463596
CrystalFlow-gen,formula_Cu3P_relaxed.cif,0.00043376535,-0.0873053396077717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part2/formula_Cu3P_relaxed.cif,-0.011119619,Cu3P,6.0,2.5495097567963922
CrystalFlow-gen,formula_La4WO7_relaxed.cif,0.9984375,-4.544738776893694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4WO7_relaxed.cif,-3.2211847,La4WO7,3.8333333333333335,1.6244657241348273
CrystalFlow-gen,formula_KCr4NiO8_relaxed.cif,0.99848366,9.371820200063245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCr4NiO8_relaxed.cif,-1.8678212,KCr4NiO8,3.0,1.1338934190276817
CrystalFlow-gen,formula_K3BaInSbTeO_relaxed.cif,0.99882615,-0.0398727930303122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3BaInSbTeO_relaxed.cif,-1.1965495,K3BaInSbTeO,1.875,1.2686114456365274
CrystalFlow-gen,formula_La3Y3Sc2NiOs2C9_relaxed.cif,-0.0006619245,-0.0096502227697209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Y3Sc2NiOs2C9_relaxed.cif,-0.35025978,La3Y3Sc2NiOs2C9,2.7,1.9000000000000001
CrystalFlow-gen,formula_LaTmHg2_relaxed.cif,-0.0018110275,-5.169233835340075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaTmHg2_relaxed.cif,-0.48102683,LaTmHg2,8.0,0.0
CrystalFlow-gen,formula_La7Sn4Pt5_relaxed.cif,0.00016012788,-0.09849771482663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La7Sn4Pt5_relaxed.cif,-1.0332848,La7Sn4Pt5,3.9375,1.7488835724541527
CrystalFlow-gen,formula_LaLuHg2_relaxed.cif,-0.0017738454,-3.3292149574151234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaLuHg2_relaxed.cif,-0.48689163,LaLuHg2,8.0,0.0
CrystalFlow-gen,formula_KTmSe2_relaxed.cif,0.99963295,-9.984459509753709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTmSe2_relaxed.cif,-1.9245511,KTmSe2,4.5,1.5
CrystalFlow-gen,formula_K3SbI6_relaxed.cif,0.9979738,-0.1885866740512234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3SbI6_relaxed.cif,-1.2769191,K3SbI6,2.8,2.2715633383201097
CrystalFlow-gen,formula_LaLuS2_relaxed.cif,0.0002911389,-5.0315299146871374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaLuS2_relaxed.cif,-2.2756798,LaLuS2,6.0,0.0
CrystalFlow-gen,formula_Li2AgPd_relaxed.cif,-0.0017269105,-1.973344029106081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2AgPd_relaxed.cif,-0.37727022,Li2AgPd,8.0,0.0
CrystalFlow-gen,formula_La3Zn4Ge3_relaxed.cif,-0.0015118793,-0.0447289854111434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Zn4Ge3_relaxed.cif,-0.6260629,La3Zn4Ge3,4.8,1.2489995996796797
CrystalFlow-gen,formula_K3Br7_relaxed.cif,0.9991139,-0.4647218029190001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Br7_relaxed.cif,-1.4204232,K3Br7,2.9,2.0223748416156684
CrystalFlow-gen,formula_La11Ge5P2_relaxed.cif,-0.00015869364,-0.0115640305420335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La11Ge5P2_relaxed.cif,-0.88489306,La11Ge5P2,4.555555555555555,2.2166597048066667
CrystalFlow-gen,formula_K2Sn3I2O2F7_relaxed.cif,1.00123,-0.1028678498811105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Sn3I2O2F7_relaxed.cif,-2.362138,K2Sn3I2O2F7,1.875,0.9921567416492215
CrystalFlow-gen,formula_K3NbF6_relaxed.cif,0.99927723,-0.5956518489943029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3NbF6_relaxed.cif,-3.1530263,K3NbF6,3.1,1.7578395831246947
CrystalFlow-gen,formula_KSc2Cl6_relaxed.cif,0.999172,-0.0613707377217682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSc2Cl6_relaxed.cif,-2.5572062,KSc2Cl6,3.3333333333333335,1.8856180831641267
CrystalFlow-gen,formula_LaGa4Ru_relaxed.cif,-0.001474373,-0.102867862609729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaGa4Ru_relaxed.cif,-0.513942,LaGa4Ru,6.333333333333333,1.247219128924647
CrystalFlow-gen,formula_La5Ga5Ni8_relaxed.cif,-0.0010288209,-9.687908062580109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5Ga5Ni8_relaxed.cif,-0.5161341,La5Ga5Ni8,3.8333333333333335,1.4240006242195884
CrystalFlow-gen,formula_La3(NiGe)4_relaxed.cif,-0.000596568,-1.616834123656365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3(NiGe)4_relaxed.cif,-0.642514,La3(NiGe)4,4.909090909090909,2.778310325442932
CrystalFlow-gen,formula_K5Si2O7_relaxed.cif,1.0004025,-0.1013085416295558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Si2O7_relaxed.cif,-2.4427552,K5Si2O7,2.857142857142857,1.8070158058105024
CrystalFlow-gen,formula_KUTe3Mo4Se5_relaxed.cif,-0.00024855137,-1.4642912579884333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KUTe3Mo4Se5_relaxed.cif,-0.90146565,KUTe3Mo4Se5,3.2857142857142856,1.6659862556700862
CrystalFlow-gen,formula_K3V2Se5_relaxed.cif,0.9972253,-0.0749973637365565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3V2Se5_relaxed.cif,-1.1492786,K3V2Se5,3.1,1.7
CrystalFlow-gen,formula_K2TlVO6_relaxed.cif,0.9983467,-1.3893885490581697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2TlVO6_relaxed.cif,-1.7980837,K2TlVO6,2.4,1.7435595774162693
CrystalFlow-gen,formula_K3B6O5_relaxed.cif,0.99921095,-0.1604814746808085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3B6O5_relaxed.cif,-1.8928233,K3B6O5,2.142857142857143,0.832993127835043
CrystalFlow-gen,formula_K4AgBAuF11_relaxed.cif,0.99527884,-0.8229275132241599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4AgBAuF11_relaxed.cif,-2.5892553,K4AgBAuF11,2.388888888888889,1.947616460328678
CrystalFlow-gen,formula_Li2(MgIn)3_relaxed.cif,-0.0018741228,-2.0165918809638392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2(MgIn)3_relaxed.cif,-0.16065271,Li2(MgIn)3,7.875,2.8034576865007255
CrystalFlow-gen,formula_LaTlNF_relaxed.cif,0.9978137,-0.8507977557397131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaTlNF_relaxed.cif,-2.0256486,LaTlNF,3.5,1.8027756377319946
CrystalFlow-gen,formula_KCaTaSbO6_relaxed.cif,0.9993484,-7.826390366418208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCaTaSbO6_relaxed.cif,-2.7494788,KCaTaSbO6,2.1,1.044030650891055
CrystalFlow-gen,formula_K2Ce(ZrSe4)2_relaxed.cif,0.99977267,-0.4480299810053395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Ce(ZrSe4)2_relaxed.cif,-1.4445397,K2Ce(ZrSe4)2,2.3076923076923075,1.3803352649943355
CrystalFlow-gen,formula_LaYCu4Si5_relaxed.cif,0.00010924786,-0.0276600143059086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaYCu4Si5_relaxed.cif,-0.4712316,LaYCu4Si5,6.090909090909091,2.5028908905338554
CrystalFlow-gen,formula_La2Al5Sn2Pt3_relaxed.cif,0.00069827214,-0.9989351374660638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Al5Sn2Pt3_relaxed.cif,-0.90822554,La2Al5Sn2Pt3,5.083333333333333,3.4990077958695034
CrystalFlow-gen,formula_LaRhAu2_relaxed.cif,8.363277e-06,-3.494961971415914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaRhAu2_relaxed.cif,-0.5684189,LaRhAu2,12.0,0.0
CrystalFlow-gen,formula_K2Nd2S5_relaxed.cif,1.0001369,-0.1401875251914447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Nd2S5_relaxed.cif,-1.8705466,K2Nd2S5,3.4444444444444446,1.9782770905294285
CrystalFlow-gen,formula_KLa2Y2Ti2O11_relaxed.cif,0.9990928,-3.9128051824965127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLa2Y2Ti2O11_relaxed.cif,-3.4898145,KLa2Y2Ti2O11,2.611111111111111,1.799348304522405
CrystalFlow-gen,formula_LaSnPt_relaxed.cif,0.00048062578,-0.0830239607582862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSnPt_relaxed.cif,-1.0535296,LaSnPt,4.666666666666667,2.0548046676563256
CrystalFlow-gen,formula_LaCe(GePd)2_relaxed.cif,-0.00044423714,-0.0495628170759345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCe(GePd)2_relaxed.cif,-0.89441943,LaCe(GePd)2,4.666666666666667,3.2489314482696545
CrystalFlow-gen,formula_Li2BiAu_relaxed.cif,-0.0029999726,-1.3489939955251452e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2BiAu_relaxed.cif,-0.48382178,Li2BiAu,12.0,0.0
CrystalFlow-gen,formula_K4Mn9Sb7_relaxed.cif,0.00020295009,-0.024798395745114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Mn9Sb7_relaxed.cif,-0.13688049,K4Mn9Sb7,5.65,1.5256146302392357
CrystalFlow-gen,formula_La(BIr)4_relaxed.cif,-0.00011519715,-0.0238474001933735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(BIr)4_relaxed.cif,-0.5388336,La(BIr)4,3.611111111111111,2.42988085873656
CrystalFlow-gen,formula_KCrGeO6_relaxed.cif,0.99755657,-1.610591279852514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCrGeO6_relaxed.cif,-1.5833353,KCrGeO6,2.3333333333333335,1.3333333333333333
CrystalFlow-gen,formula_K3PtSe8_relaxed.cif,0.9984076,-0.0546852898762091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3PtSe8_relaxed.cif,-0.70426905,K3PtSe8,2.8333333333333335,1.674979270186815
CrystalFlow-gen,formula_La2V3Cu2Ni5_relaxed.cif,-0.0013821088,-0.0269531187766873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2V3Cu2Ni5_relaxed.cif,-0.26257557,La2V3Cu2Ni5,6.166666666666667,2.5110865288865605
CrystalFlow-gen,formula_K3WBr6_relaxed.cif,0.993726,-0.0675202822869462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3WBr6_relaxed.cif,-1.2858713,K3WBr6,2.7,2.147091055358389
CrystalFlow-gen,formula_La(SiIr)2_relaxed.cif,0.0005121082,-7.994056619197304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(SiIr)2_relaxed.cif,-1.0804057,La(SiIr)2,6.8,4.621688003316537
CrystalFlow-gen,formula_KEuS2_relaxed.cif,-0.00054973364,-8.882312033267175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KEuS2_relaxed.cif,-1.759689,KEuS2,4.5,1.5
CrystalFlow-gen,formula_La2Cu4Ge7_relaxed.cif,-0.0003415048,-0.1802787494257812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Cu4Ge7_relaxed.cif,-0.37500763,La2Cu4Ge7,5.769230769230769,3.117046090669971
CrystalFlow-gen,formula_KFe5AsP2_relaxed.cif,-0.0008997023,-2.059819229586948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KFe5AsP2_relaxed.cif,-0.36692786,KFe5AsP2,5.777777777777778,2.9355210696939795
CrystalFlow-gen,formula_KCuTcF7_relaxed.cif,0.99794185,-0.1523147672336937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCuTcF7_relaxed.cif,-2.4318426,KCuTcF7,2.2,1.5362291495737217
CrystalFlow-gen,formula_K4Sb4TeSe2S5_relaxed.cif,0.9991199,-0.0910811702196683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Sb4TeSe2S5_relaxed.cif,-0.9374435,K4Sb4TeSe2S5,2.375,1.165922381636102
CrystalFlow-gen,formula_K5Cu2F13_relaxed.cif,0.99793684,-1.4450286525739402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Cu2F13_relaxed.cif,-2.2891245,K5Cu2F13,2.85,2.006863224038948
CrystalFlow-gen,formula_K3NaCo2AgCl7_relaxed.cif,1.0006453,-0.4980713650139747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3NaCo2AgCl7_relaxed.cif,-1.589867,K3NaCo2AgCl7,2.642857142857143,1.7569105537498344
CrystalFlow-gen,formula_LaNb2ClO8_relaxed.cif,0.9990127,-0.8757596685237394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaNb2ClO8_relaxed.cif,-2.5499153,LaNb2ClO8,1.9166666666666667,1.2555432644432805
CrystalFlow-gen,formula_K6NaCl11_relaxed.cif,1.0018097,-0.071637538439843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K6NaCl11_relaxed.cif,-1.9279038,K6NaCl11,2.7777777777777777,1.7177360926378118
CrystalFlow-gen,formula_K7Cd_relaxed.cif,-0.0054503605,-0.0129340860798496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K7Cd_relaxed.cif,0.0217174,K7Cd,2.25,2.5860201081971503
CrystalFlow-gen,formula_KRb_relaxed.cif,-0.0033407025,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb_relaxed.cif,,KRb,12.0,0.0
CrystalFlow-gen,formula_LaI2_relaxed.cif,0.009318326,-0.2540526651190304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaI2_relaxed.cif,-1.4621196,LaI2,4.0,1.4142135623730951
CrystalFlow-gen,formula_K2Y2AlO7_relaxed.cif,1.00173,-0.1203897886677719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Y2AlO7_relaxed.cif,-2.5421479,K2Y2AlO7,2.0833333333333335,1.1873172373979173
CrystalFlow-gen,formula_K2LiEuCl6_relaxed.cif,0.0005900413,-0.0514443324479071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2LiEuCl6_relaxed.cif,-2.3798015,K2LiEuCl6,2.5,1.91049731745428
CrystalFlow-gen,formula_LaEuNi5_relaxed.cif,-0.0010814518,-0.0183097496163781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaEuNi5_relaxed.cif,-0.08019525,LaEuNi5,5.214285714285714,0.9394961741404219
CrystalFlow-gen,formula_La2FeCo2_relaxed.cif,-0.0017796904,-2.3371536452608472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2FeCo2_relaxed.cif,-0.022337496,La2FeCo2,5.8,2.5219040425836985
CrystalFlow-gen,formula_LaS_relaxed.cif,-0.0014700703,-7.666050033237317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaS_relaxed.cif,-2.4167802,LaS,6.0,0.0
CrystalFlow-gen,formula_KRb2TmCl6_relaxed.cif,1.0003977,-0.6907764502994403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2TmCl6_relaxed.cif,-2.5315254,KRb2TmCl6,2.8,2.227105745132009
CrystalFlow-gen,formula_La5Se7O2_relaxed.cif,0.998631,-0.1143544360527292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5Se7O2_relaxed.cif,-2.4289463,La5Se7O2,3.0714285714285716,1.9807749462660067
CrystalFlow-gen,formula_KNaBeO2_relaxed.cif,1.0002444,-2.3130279708506856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaBeO2_relaxed.cif,-2.12747,KNaBeO2,2.2,1.469693845669907
CrystalFlow-gen,formula_La2MnSb3Pd_relaxed.cif,-0.00016336143,-0.0440554160572531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2MnSb3Pd_relaxed.cif,-0.9675286,La2MnSb3Pd,3.7142857142857144,1.4846149779161804
CrystalFlow-gen,formula_La3Sb_relaxed.cif,-0.0006605759,-6.595821837909998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Sb_relaxed.cif,-0.64609164,La3Sb,12.0,0.0
CrystalFlow-gen,formula_Li11O4_relaxed.cif,0.99804926,-0.0571305785681656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li11O4_relaxed.cif,-1.5580704,Li11O4,3.066666666666667,1.5260697523012796
CrystalFlow-gen,formula_K2YTaCl6_relaxed.cif,1.0004498,-0.1543918969979539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2YTaCl6_relaxed.cif,-2.1568553,K2YTaCl6,2.4,1.7435595774162693
CrystalFlow-gen,formula_La2ZrAl7Ag2_relaxed.cif,0.0015640222,-0.0285379117660672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2ZrAl7Ag2_relaxed.cif,-0.43619817,La2ZrAl7Ag2,6.0,2.449489742783178
CrystalFlow-gen,formula_La3WO8_relaxed.cif,0.9982809,-2.2173015077873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3WO8_relaxed.cif,-3.0349998,La3WO8,2.5,1.3844373104863459
CrystalFlow-gen,formula_K5Ag3MoSe7_relaxed.cif,0.999913,-0.0435288072488429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Ag3MoSe7_relaxed.cif,-0.8983424,K5Ag3MoSe7,2.8125,1.5499495959546556
CrystalFlow-gen,formula_LaNdTl2_relaxed.cif,-0.00025688112,-3.6769929570200734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaNdTl2_relaxed.cif,-0.40085614,LaNdTl2,8.0,0.0
CrystalFlow-gen,formula_K7Nb2O11_relaxed.cif,0.9977137,-0.5674231882420948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K7Nb2O11_relaxed.cif,-2.151315,K7Nb2O11,2.35,1.6209565077447325
CrystalFlow-gen,formula_K2Rb2Co3O7_relaxed.cif,0.9982405,-0.0695721110704056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Rb2Co3O7_relaxed.cif,-1.4571985,K2Rb2Co3O7,2.9285714285714284,1.1627728997214075
CrystalFlow-gen,formula_K2NaPrCl6_relaxed.cif,0.99927866,-0.3874658921516248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaPrCl6_relaxed.cif,-2.4734967,K2NaPrCl6,3.1,1.8681541692269406
CrystalFlow-gen,formula_KH2S2O7_relaxed.cif,1.0003843,-0.8759484295095098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KH2S2O7_relaxed.cif,-1.8167427,KH2S2O7,1.75,1.299038105676658
CrystalFlow-gen,formula_K3Ba3(As2O5)2_relaxed.cif,0.9990938,-0.2122853619133132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Ba3(As2O5)2_relaxed.cif,-2.1535375,K3Ba3(As2O5)2,2.3,1.004987562112089
CrystalFlow-gen,formula_La2Y2(NiO4)3_relaxed.cif,0.996657,-0.0895474099924989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Y2(NiO4)3_relaxed.cif,-2.3278196,La2Y2(NiO4)3,2.736842105263158,1.9958405500903726
CrystalFlow-gen,formula_K7Ta(AsSe4)2_relaxed.cif,0.99897385,-0.2311920160386993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K7Ta(AsSe4)2_relaxed.cif,-1.1735812,K7Ta(AsSe4)2,2.5555555555555554,1.4614384931073228
CrystalFlow-gen,formula_K4CeEuF12_relaxed.cif,0.9982574,-0.0821349304379664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4CeEuF12_relaxed.cif,-3.4787276,K4CeEuF12,2.611111111111111,2.239516041194042
CrystalFlow-gen,formula_LaGe3Pt_relaxed.cif,-0.0003159605,-0.118891462539287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaGe3Pt_relaxed.cif,-0.70633817,LaGe3Pt,5.6,0.48989794855663565
CrystalFlow-gen,formula_K2OsBr6_relaxed.cif,-0.00010666996,-0.2763402445645654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2OsBr6_relaxed.cif,-1.1101657,K2OsBr6,2.888888888888889,2.6851213274654606
CrystalFlow-gen,formula_KTi6O11_relaxed.cif,0.0011998154,-0.6633417018843384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTi6O11_relaxed.cif,-3.2241178,KTi6O11,2.7777777777777777,1.082977149423218
CrystalFlow-gen,formula_KNa2ScCuSb3_relaxed.cif,0.006531015,-0.0786263831308463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa2ScCuSb3_relaxed.cif,-0.5704481,KNa2ScCuSb3,3.625,2.394655507583502
CrystalFlow-gen,formula_KRbSiF4_relaxed.cif,0.9996233,-1.167728428779117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRbSiF4_relaxed.cif,-3.068691,KRbSiF4,2.5714285714285716,1.4982983545287878
CrystalFlow-gen,formula_K2RbPrCl6_relaxed.cif,0.9997612,-0.0616882867380313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbPrCl6_relaxed.cif,-2.5229464,K2RbPrCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_KNa(CuN)2_relaxed.cif,-0.00080676377,-0.3814892760573659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa(CuN)2_relaxed.cif,0.06096919,KNa(CuN)2,2.6666666666666665,1.1055415967851334
CrystalFlow-gen,formula_K2Cd3(PS2)5_relaxed.cif,0.9999516,-0.0666715028264587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Cd3(PS2)5_relaxed.cif,-0.8030591,K2Cd3(PS2)5,2.3,1.307669683062202
CrystalFlow-gen,formula_K5NaThO5_relaxed.cif,1.0003082,-0.9589758424158588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5NaThO5_relaxed.cif,-2.1351814,K5NaThO5,3.0833333333333335,1.8008485654145256
CrystalFlow-gen,formula_KBaTe8(AsSe)2_relaxed.cif,0.96985877,-0.2877420528809752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KBaTe8(AsSe)2_relaxed.cif,-0.70175385,KBaTe8(AsSe)2,2.0,0.9258200997725514
CrystalFlow-gen,formula_LaEuH5_relaxed.cif,-0.0015237629,-4.627724297085822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaEuH5_relaxed.cif,-0.69210684,LaEuH5,6.857142857142857,1.2453996981544784
CrystalFlow-gen,formula_K4MnSbTe10_relaxed.cif,0.312361,-0.7383951648826287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4MnSbTe10_relaxed.cif,-0.5209697,K4MnSbTe10,3.875,2.496873044429772
CrystalFlow-gen,formula_La3B2Ir7_relaxed.cif,-0.0013885722,-0.088783381638262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3B2Ir7_relaxed.cif,-0.656545,La3B2Ir7,3.0833333333333335,1.114924013354971
CrystalFlow-gen,formula_La3V4O13_relaxed.cif,0.9996035,-0.2556297515971286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3V4O13_relaxed.cif,-3.0380085,La3V4O13,2.35,1.9045996954740911
CrystalFlow-gen,formula_KHo3(CuS3)2_relaxed.cif,1.0009786,-0.6573609010588657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KHo3(CuS3)2_relaxed.cif,-1.7958902,KHo3(CuS3)2,3.25,1.5343293866268306
CrystalFlow-gen,formula_Li2Cu2SO7F_relaxed.cif,0.9960884,-0.2549268315127334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cu2SO7F_relaxed.cif,-1.6301321,Li2Cu2SO7F,2.1538461538461537,1.166596222161777
CrystalFlow-gen,formula_KCdPdS2_relaxed.cif,0.9983839,-1.429311265794286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCdPdS2_relaxed.cif,-0.95827603,KCdPdS2,3.0,0.6324555320336759
CrystalFlow-gen,formula_La10NdAl2P_relaxed.cif,-2.5577843e-05,-0.1974963837024754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La10NdAl2P_relaxed.cif,-0.294217,La10NdAl2P,3.857142857142857,2.721794126179664
CrystalFlow-gen,formula_LaLuZnIr_relaxed.cif,-0.00019354,-0.1572934165007936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaLuZnIr_relaxed.cif,-0.58151776,LaLuZnIr,8.0,0.0
CrystalFlow-gen,formula_K2TlCrI6_relaxed.cif,0.99318814,-4.2144023993126544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2TlCrI6_relaxed.cif,-1.0459585,K2TlCrI6,3.0,2.449489742783178
CrystalFlow-gen,formula_LaN_relaxed.cif,1.0008397,-0.405367819864383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaN_relaxed.cif,-1.5267838,LaN,4.0,0.0
CrystalFlow-gen,formula_KTlSBr2_relaxed.cif,0.9974897,-0.1362115499488354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTlSBr2_relaxed.cif,-1.3079787,KTlSBr2,2.8,1.6613247725836149
CrystalFlow-gen,formula_K2Se5_relaxed.cif,0.9985254,-0.0721697672345494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Se5_relaxed.cif,-0.69606876,K2Se5,2.857142857142857,2.030381486221699
CrystalFlow-gen,formula_K3NaO2_relaxed.cif,0.99992967,-0.1310057920467853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3NaO2_relaxed.cif,-1.3005629,K3NaO2,2.8333333333333335,0.9860132971832694
CrystalFlow-gen,formula_K5Se2_relaxed.cif,0.9972199,-0.2485475285662821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Se2_relaxed.cif,-1.0859088,K5Se2,4.142857142857143,2.166535841157586
CrystalFlow-gen,formula_Li(FeO)2_relaxed.cif,-0.0016873144,-1.188273535512884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li(FeO)2_relaxed.cif,-1.671969,Li(FeO)2,3.4,1.624807680927192
CrystalFlow-gen,formula_K4CaC3O10_relaxed.cif,1.0001525,-0.3539717752694886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4CaC3O10_relaxed.cif,-2.0894227,K4CaC3O10,2.2222222222222223,1.5830896498638898
CrystalFlow-gen,formula_K2RbCaHo2Cl12_relaxed.cif,1.001171,-0.2701507492835848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbCaHo2Cl12_relaxed.cif,-2.5958796,K2RbCaHo2Cl12,2.888888888888889,2.1829869671542776
CrystalFlow-gen,formula_K3TcI6_relaxed.cif,-0.0022043511,-4.7605456531547044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3TcI6_relaxed.cif,-0.84154856,K3TcI6,3.0,2.449489742783178
CrystalFlow-gen,formula_K2YInF6_relaxed.cif,1.0001755,-0.4008790149777483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2YInF6_relaxed.cif,-3.4080591,K2YInF6,2.7,2.238302928559939
CrystalFlow-gen,formula_K2NaSmCl6_relaxed.cif,1.0002247,-0.0288219858096466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaSmCl6_relaxed.cif,-2.4714046,K2NaSmCl6,3.6,1.9595917942265426
CrystalFlow-gen,formula_LaTi2PO7_relaxed.cif,0.9994999,-0.731859693144232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaTi2PO7_relaxed.cif,-3.3077173,LaTi2PO7,2.090909090909091,1.504813214295168
CrystalFlow-gen,formula_La2YMg_relaxed.cif,-3.7394464e-05,-0.0162494640761906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2YMg_relaxed.cif,-0.004627958,La2YMg,12.0,0.0
CrystalFlow-gen,formula_K2Na2Si2H3(O2F)3_relaxed.cif,0.9994848,-1.106897404292076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Na2Si2H3(O2F)3_relaxed.cif,-2.5216546,K2Na2Si2H3(O2F)3,2.111111111111111,1.4487116456005888
CrystalFlow-gen,formula_KU3O8_relaxed.cif,0.9979603,-0.7180444301551479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KU3O8_relaxed.cif,-3.489255,KU3O8,1.6666666666666667,0.7453559924999299
CrystalFlow-gen,formula_La(NiP)2_relaxed.cif,-0.0006744601,-0.1804560929033623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(NiP)2_relaxed.cif,-0.9771197,La(NiP)2,5.6,4.223742416388575
CrystalFlow-gen,formula_La2ClO5_relaxed.cif,0.9982662,-1.7536717981151977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2ClO5_relaxed.cif,-2.518113,La2ClO5,2.75,2.277608394786075
CrystalFlow-gen,formula_KLa(P7Os)2_relaxed.cif,1.0029159,-0.0294826861210721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLa(P7Os)2_relaxed.cif,-0.44896242,KLa(P7Os)2,3.8333333333333335,1.892969448600091
CrystalFlow-gen,formula_LaEr3_relaxed.cif,-0.0006341338,-0.5594908736401637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaEr3_relaxed.cif,0.019432947,LaEr3,12.0,0.0
CrystalFlow-gen,formula_LaPr2Y_relaxed.cif,-0.00064664334,-0.3550094335397521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPr2Y_relaxed.cif,0.022751734,LaPr2Y,12.0,0.0
CrystalFlow-gen,formula_KRb2NaCoCl5_relaxed.cif,0.9987849,-0.0557605712766799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2NaCoCl5_relaxed.cif,-1.8760589,KRb2NaCoCl5,2.5,1.6278820596099706
CrystalFlow-gen,formula_LaGe3_relaxed.cif,-0.0005784109,-0.0117539397847487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaGe3_relaxed.cif,-0.5440211,LaGe3,4.25,2.5860201081971503
CrystalFlow-gen,formula_KTiSO2_relaxed.cif,0.9993601,-11.090494220163428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTiSO2_relaxed.cif,-2.1670678,KTiSO2,2.0,0.8944271909999159
CrystalFlow-gen,formula_Li2Co5O7_relaxed.cif,0.9991846,-0.0959548489744507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Co5O7_relaxed.cif,-1.2412038,Li2Co5O7,3.4285714285714284,1.178030178747903
CrystalFlow-gen,formula_K2Er5S7_relaxed.cif,1.0006058,-0.0365134447896109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Er5S7_relaxed.cif,-2.197879,K2Er5S7,3.857142857142857,0.7423074889580902
CrystalFlow-gen,formula_K3Rb(MnAs2)2_relaxed.cif,-0.002289012,-0.8046818082433954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Rb(MnAs2)2_relaxed.cif,-0.3094877,K3Rb(MnAs2)2,3.3,1.6155494421403511
CrystalFlow-gen,formula_La2CeB4Ru2Rh10O_relaxed.cif,-0.0016580112,-0.515220079436003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2CeB4Ru2Rh10O_relaxed.cif,-0.69717574,La2CeB4Ru2Rh10O,5.45,3.5843409436045564
CrystalFlow-gen,formula_La3Nd2Sc2RuO12_relaxed.cif,0.9994118,-0.0954814182811689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Nd2Sc2RuO12_relaxed.cif,-3.510643,La3Nd2Sc2RuO12,3.1,1.6703293088490065
CrystalFlow-gen,formula_La2CoGe3_relaxed.cif,0.00018372759,-0.0271569939407981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2CoGe3_relaxed.cif,-0.69175375,La2CoGe3,4.0,2.8284271247461903
CrystalFlow-gen,formula_KHoS2_relaxed.cif,0.99911153,-0.2624649691518684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KHoS2_relaxed.cif,-1.9842952,KHoS2,1.5,0.8660254037844386
CrystalFlow-gen,formula_LaTmCoNi2Bi2O3_relaxed.cif,-0.0012354515,-0.056503495526348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaTmCoNi2Bi2O3_relaxed.cif,-1.4546144,LaTmCoNi2Bi2O3,2.5,0.5
CrystalFlow-gen,formula_K2Rb3SnPb2_relaxed.cif,0.99959254,-0.054533150019005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Rb3SnPb2_relaxed.cif,-0.2110694,K2Rb3SnPb2,4.25,2.817356917396161
CrystalFlow-gen,formula_K2NaTa(CoO4)2_relaxed.cif,0.998472,-0.2587598895461199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaTa(CoO4)2_relaxed.cif,-1.8679334,K2NaTa(CoO4)2,2.5714285714285716,1.4982983545287878
CrystalFlow-gen,formula_K2Sm4CuTe5_relaxed.cif,0.99935734,-0.7349500699027015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Sm4CuTe5_relaxed.cif,-1.2917426,K2Sm4CuTe5,4.333333333333333,2.211083193570267
CrystalFlow-gen,formula_KRb3(MoO4)2_relaxed.cif,1.0000297,-0.1923946233468606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb3(MoO4)2_relaxed.cif,-2.229224,KRb3(MoO4)2,2.5714285714285716,1.8405855323893037
CrystalFlow-gen,formula_Li2Be3Hg_relaxed.cif,-0.0016546957,-0.0415387789101793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Be3Hg_relaxed.cif,0.024979785,Li2Be3Hg,4.166666666666667,1.7716909687891083
CrystalFlow-gen,formula_KCaLa4V2O10_relaxed.cif,0.99834025,-0.3350854371433824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCaLa4V2O10_relaxed.cif,-3.1727982,KCaLa4V2O10,3.0,1.632993161855452
CrystalFlow-gen,formula_LaV2O6_relaxed.cif,1.0000468,-0.5016401601715655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaV2O6_relaxed.cif,-2.8481832,LaV2O6,2.0555555555555554,1.4326441064697364
CrystalFlow-gen,formula_K3CuNi4(O2F3)2_relaxed.cif,0.9997519,-0.2249977572323108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3CuNi4(O2F3)2_relaxed.cif,-1.7468857,K3CuNi4(O2F3)2,2.888888888888889,1.286204100310025
CrystalFlow-gen,formula_KCu2(Se2O5)2_relaxed.cif,1.0001206,-0.5029895578648091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCu2(Se2O5)2_relaxed.cif,-1.2380534,KCu2(Se2O5)2,2.0588235294117645,1.1616716269489118
CrystalFlow-gen,formula_K3Tl2I5_relaxed.cif,0.99771166,-0.1257694552737857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Tl2I5_relaxed.cif,-1.378302,K3Tl2I5,6.0,0.0
CrystalFlow-gen,formula_K3Rb_relaxed.cif,-0.0047388673,-1.125627450321489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Rb_relaxed.cif,-0.010439619,K3Rb,12.0,0.0
CrystalFlow-gen,formula_La5Mo2C3N10_relaxed.cif,0.99999964,-0.1610429372194762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5Mo2C3N10_relaxed.cif,-1.0927435,La5Mo2C3N10,2.0,1.140175425099138
CrystalFlow-gen,formula_La2Ni3Ge3As_relaxed.cif,-0.00078364834,-0.047119786951895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Ni3Ge3As_relaxed.cif,-0.70269525,La2Ni3Ge3As,4.0,0.9428090415820634
CrystalFlow-gen,formula_KRb2FeBr6_relaxed.cif,0.99586284,-0.4400696763594262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2FeBr6_relaxed.cif,-1.5082762,KRb2FeBr6,2.4,1.3564659966250538
CrystalFlow-gen,formula_LaTlS2_relaxed.cif,0.03510455,-0.9535248381485096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaTlS2_relaxed.cif,-1.8757375,LaTlS2,5.0,1.224744871391589
CrystalFlow-gen,formula_LaSiGeIr2_relaxed.cif,0.0004665777,-1.344756308964658e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSiGeIr2_relaxed.cif,-0.95309186,LaSiGeIr2,6.6,4.715930449020639
CrystalFlow-gen,formula_LaCoSi2Ir_relaxed.cif,0.00054079667,-0.0732428299072617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCoSi2Ir_relaxed.cif,-0.9064779,LaCoSi2Ir,6.4,4.800000000000001
CrystalFlow-gen,formula_La2Mg2Cu4SbAs5_relaxed.cif,-0.0015656129,-0.8542856407732994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Mg2Cu4SbAs5_relaxed.cif,-0.6004973,La2Mg2Cu4SbAs5,4.285714285714286,1.9430672155336348
CrystalFlow-gen,formula_K3RbTmCl5_relaxed.cif,1.0004958,-0.2173763305309704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3RbTmCl5_relaxed.cif,-2.3708527,K3RbTmCl5,2.6,1.7435595774162695
CrystalFlow-gen,formula_La2Nd3Cr2(SO)6_relaxed.cif,1.0029967,-0.2706442646713573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Nd3Cr2(SO)6_relaxed.cif,-2.6349988,La2Nd3Cr2(SO)6,2.0526315789473686,1.0499967022768422
CrystalFlow-gen,formula_KCd_relaxed.cif,0.0004651919,-8.87873414916849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCd_relaxed.cif,-0.08767773,KCd,7.0,5.0
CrystalFlow-gen,formula_KNa3_relaxed.cif,-0.0011214092,-0.5569425511501581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa3_relaxed.cif,0.01888965,KNa3,5.625,1.4086784586980805
CrystalFlow-gen,formula_KZrCrGeO8_relaxed.cif,0.9983001,-0.3256005660259768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KZrCrGeO8_relaxed.cif,-2.3070939,KZrCrGeO8,2.0,1.5811388300841898
CrystalFlow-gen,formula_La3Ge2Ir5_relaxed.cif,-8.2962215e-05,-0.4114648961415645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Ge2Ir5_relaxed.cif,-0.7372998,La3Ge2Ir5,5.9,2.981610303175115
CrystalFlow-gen,formula_Li2BeTl_relaxed.cif,-0.002266217,-9.232144785394794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2BeTl_relaxed.cif,-0.019647315,Li2BeTl,8.0,0.0
CrystalFlow-gen,formula_K3LiO4_relaxed.cif,0.034027174,-1.2229975697028117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3LiO4_relaxed.cif,-1.4211042,K3LiO4,3.125,2.2043990110685496
CrystalFlow-gen,formula_LaDy2_relaxed.cif,-0.0005567856,-0.7876584382722306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaDy2_relaxed.cif,0.023080602,LaDy2,12.0,0.0
CrystalFlow-gen,formula_KY2Ag2(GeS4)2_relaxed.cif,0.99947643,-6.057945853287906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KY2Ag2(GeS4)2_relaxed.cif,-1.2899077,KY2Ag2(GeS4)2,2.6,1.3564659966250536
CrystalFlow-gen,formula_KTmF6_relaxed.cif,0.9995792,-0.4264470187281465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTmF6_relaxed.cif,-3.0833647,KTmF6,2.875,2.6190408549696205
CrystalFlow-gen,formula_KNa3Cu3AgO8_relaxed.cif,-0.00074436143,-2.740070421180868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa3Cu3AgO8_relaxed.cif,-1.1370745,KNa3Cu3AgO8,2.8125,1.7399263633843818
CrystalFlow-gen,formula_LaAg2Sn_relaxed.cif,0.00057085603,-6.779819677869654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAg2Sn_relaxed.cif,-0.42356253,LaAg2Sn,8.0,0.0
CrystalFlow-gen,formula_Li2CN_relaxed.cif,0.99882483,-3.67403221722273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CN_relaxed.cif,-0.41554093,Li2CN,3.0,2.1213203435596424
CrystalFlow-gen,formula_Li2BeV2F9_relaxed.cif,1.001468,-1.3566454189123272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2BeV2F9_relaxed.cif,-3.193981,Li2BeV2F9,2.857142857142857,1.6413036132965795
CrystalFlow-gen,formula_KSe(BrO2)4_relaxed.cif,0.9780413,-0.7879763153726603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSe(BrO2)4_relaxed.cif,-0.760697,KSe(BrO2)4,1.5714285714285714,0.9035079029052514
CrystalFlow-gen,formula_Li11FeCuTe4O_relaxed.cif,0.9972348,-1.009625546221288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li11FeCuTe4O_relaxed.cif,-0.91950846,Li11FeCuTe4O,3.8333333333333335,2.5
CrystalFlow-gen,formula_Li2Cl3_relaxed.cif,0.9999877,-0.6289682083397213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cl3_relaxed.cif,-1.7331924,Li2Cl3,3.3,0.7810249675906654
CrystalFlow-gen,formula_K5CuAs2_relaxed.cif,0.9976965,-0.046993779197343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5CuAs2_relaxed.cif,-0.29810792,K5CuAs2,2.75,1.7853571071357126
CrystalFlow-gen,formula_KCu2BrCl2_relaxed.cif,1.0000894,-0.2854814755495258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCu2BrCl2_relaxed.cif,-1.1695299,KCu2BrCl2,3.0,1.5275252316519468
CrystalFlow-gen,formula_LaPm2Gd_relaxed.cif,-0.0008567199,-6.046659698619978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPm2Gd_relaxed.cif,0.12844595,LaPm2Gd,12.0,0.0
CrystalFlow-gen,formula_K2Yb2Cu3As2S7_relaxed.cif,1.00053,-0.4806454118218944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Yb2Cu3As2S7_relaxed.cif,-1.086973,K2Yb2Cu3As2S7,2.9375,1.71277370075559
CrystalFlow-gen,formula_KLa6V2O11_relaxed.cif,0.998937,-0.1216478361924475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLa6V2O11_relaxed.cif,-3.1877935,KLa6V2O11,3.2,1.4
CrystalFlow-gen,formula_KNaAg4O3_relaxed.cif,0.9980937,-0.0514500049894318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaAg4O3_relaxed.cif,-0.75555825,KNaAg4O3,2.5,0.6009252125773316
CrystalFlow-gen,formula_K2CeAgI6_relaxed.cif,0.99960744,-0.0800232150077504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CeAgI6_relaxed.cif,-1.4306928,K2CeAgI6,2.7,2.238302928559939
CrystalFlow-gen,formula_Li(AlTl)2_relaxed.cif,-0.0010770783,-1.1139344395512214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li(AlTl)2_relaxed.cif,-0.050886333,Li(AlTl)2,5.8,2.1354156504062622
CrystalFlow-gen,formula_Li2Co5O9_relaxed.cif,0.44743386,-0.7455678873748433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Co5O9_relaxed.cif,-1.4240007,Li2Co5O9,3.875,0.7806247497997998
CrystalFlow-gen,formula_K2Rb3O7F2_relaxed.cif,0.9210825,-0.5865572500768281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Rb3O7F2_relaxed.cif,-1.4771203,K2Rb3O7F2,2.0714285714285716,1.0326308782000686
CrystalFlow-gen,formula_LaCuHg2_relaxed.cif,-0.0017828941,-0.0419645118408312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCuHg2_relaxed.cif,-0.32840353,LaCuHg2,7.75,1.479019945774904
CrystalFlow-gen,formula_La6OsSe7_relaxed.cif,0.004427608,-0.0226343421800448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La6OsSe7_relaxed.cif,-1.9888172,La6OsSe7,4.071428571428571,1.8308579454251854
CrystalFlow-gen,formula_KNaUMoO8_relaxed.cif,1.0005581,-0.6922823780118565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaUMoO8_relaxed.cif,-2.4359748,KNaUMoO8,2.0,1.5811388300841898
CrystalFlow-gen,formula_La2CoRu_relaxed.cif,-0.0011513345,-0.7806906313987695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2CoRu_relaxed.cif,-0.030990973,La2CoRu,8.0,0.0
CrystalFlow-gen,formula_K4Ag2S3_relaxed.cif,1.0001003,-0.0719911482509025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Ag2S3_relaxed.cif,-1.0007367,K4Ag2S3,2.6666666666666665,1.3333333333333333
CrystalFlow-gen,formula_KCeO2_relaxed.cif,0.99873376,-1.549963438735704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCeO2_relaxed.cif,-3.0029266,KCeO2,4.5,1.5
CrystalFlow-gen,formula_K5As7_relaxed.cif,0.9975219,-0.0420356276040083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5As7_relaxed.cif,-0.47265863,K5As7,3.1666666666666665,1.5184055965240497
CrystalFlow-gen,formula_K3Co4O7_relaxed.cif,0.9980955,-0.5834931540644429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Co4O7_relaxed.cif,-1.4643792,K3Co4O7,2.7142857142857144,0.7953949089757174
CrystalFlow-gen,formula_La2ZrI6_relaxed.cif,0.9924096,-0.0153711753550857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2ZrI6_relaxed.cif,-1.330648,La2ZrI6,3.388888888888889,2.0038543107634923
CrystalFlow-gen,formula_K2NaCoF6_relaxed.cif,1.0004963,-0.8156430641056934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaCoF6_relaxed.cif,-2.7779973,K2NaCoF6,4.2,4.354308211415448
CrystalFlow-gen,formula_K2UAg2Pt2Se3S5_relaxed.cif,0.9982544,-0.1144337892200876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2UAg2Pt2Se3S5_relaxed.cif,-0.97614455,K2UAg2Pt2Se3S5,3.066666666666667,1.8061622912192088
CrystalFlow-gen,formula_K2CoAgF6_relaxed.cif,1.0002533,-0.6576370828881779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CoAgF6_relaxed.cif,-2.371912,K2CoAgF6,3.0,2.449489742783178
CrystalFlow-gen,formula_La3U(CO3)4_relaxed.cif,0.9983841,-0.7187332934719508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3U(CO3)4_relaxed.cif,-2.793666,La3U(CO3)4,1.95,1.3219304066402287
CrystalFlow-gen,formula_La2CI3_relaxed.cif,1.0030146,-0.3286421490235554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2CI3_relaxed.cif,-1.2149748,La2CI3,3.0,1.2909944487358056
CrystalFlow-gen,formula_K7NaCr2S9_relaxed.cif,0.9978329,-0.0751523456854162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K7NaCr2S9_relaxed.cif,-1.2055165,K7NaCr2S9,2.9473684210526314,1.8771110000133693
CrystalFlow-gen,formula_K2Na5Ca(SiO5)2_relaxed.cif,0.9999088,-0.4229771150708478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Na5Ca(SiO5)2_relaxed.cif,-2.300802,K2Na5Ca(SiO5)2,2.6,1.4966629547095767
CrystalFlow-gen,formula_La5Zn7Ni4_relaxed.cif,-0.00019947067,-0.2848699269216525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5Zn7Ni4_relaxed.cif,-0.38170785,La5Zn7Ni4,4.4375,1.8016919131749467
CrystalFlow-gen,formula_K6Mn3O4F7_relaxed.cif,0.99977624,-0.1319893143725812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K6Mn3O4F7_relaxed.cif,-2.5658197,K6Mn3O4F7,2.65,1.5256146302392357
CrystalFlow-gen,formula_La2Mn2(AsO)3_relaxed.cif,0.0010124929,-1.7381831850002782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Mn2(AsO)3_relaxed.cif,-1.7365922,La2Mn2(AsO)3,2.0,1.1832159566199232
CrystalFlow-gen,formula_LaB5Pt8_relaxed.cif,-0.0016397797,-0.0197256367614703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaB5Pt8_relaxed.cif,-0.5208287,LaB5Pt8,3.0,2.2038926600773587
CrystalFlow-gen,formula_La11Pb7_relaxed.cif,-0.00069235265,-0.0098739616715237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La11Pb7_relaxed.cif,-0.56703913,La11Pb7,5.833333333333333,1.5
CrystalFlow-gen,formula_La2Ce2ErAgTe8_relaxed.cif,0.99993134,-0.0149848777959154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Ce2ErAgTe8_relaxed.cif,-1.5489523,La2Ce2ErAgTe8,4.357142857142857,2.091040166900635
CrystalFlow-gen,formula_LaEu(InRh3)2_relaxed.cif,-0.0022462867,-0.0592600370739466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaEu(InRh3)2_relaxed.cif,-0.49354613,LaEu(InRh3)2,6.1,1.1357816691600546
CrystalFlow-gen,formula_KLiNiPbF6_relaxed.cif,1.0002497,-0.0533629395048838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLiNiPbF6_relaxed.cif,-2.722247,KLiNiPbF6,3.6,1.9595917942265426
CrystalFlow-gen,formula_K4Ni3H4N2F5_relaxed.cif,0.997404,-0.5305689236076525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Ni3H4N2F5_relaxed.cif,-1.3423992,K4Ni3H4N2F5,2.0555555555555554,1.4326441064697364
CrystalFlow-gen,formula_KY3(BiO4)2_relaxed.cif,1.0013336,-2.627342055721779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KY3(BiO4)2_relaxed.cif,-2.8607383,KY3(BiO4)2,3.642857142857143,1.2876968840942817
CrystalFlow-gen,formula_KLiHgGeF6_relaxed.cif,0.9997078,-0.3103228099225956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLiHgGeF6_relaxed.cif,-2.7030041,KLiHgGeF6,2.0,1.3416407864998738
CrystalFlow-gen,formula_La3(SiSb2)2_relaxed.cif,-0.00014036521,-0.0192471108115924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3(SiSb2)2_relaxed.cif,-0.8837235,La3(SiSb2)2,4.222222222222222,3.0469576001782417
CrystalFlow-gen,formula_LaLu2H5_relaxed.cif,-0.000110868365,-0.0512423267145342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaLu2H5_relaxed.cif,-0.7009282,LaLu2H5,5.125,2.521780125229002
CrystalFlow-gen,formula_Li11FeO8_relaxed.cif,0.99830425,-0.0731293850229482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li11FeO8_relaxed.cif,-1.9224708,Li11FeO8,3.45,1.2835497652993435
CrystalFlow-gen,formula_Li2CrNi2GeO8_relaxed.cif,0.9982486,-0.2007445729349625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CrNi2GeO8_relaxed.cif,-1.5770344,Li2CrNi2GeO8,2.5,1.4015297764534702
CrystalFlow-gen,formula_KFeF6_relaxed.cif,0.9998121,-1.4012730599396226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KFeF6_relaxed.cif,-2.2589898,KFeF6,2.5,2.29128784747792
CrystalFlow-gen,formula_LaErS2_relaxed.cif,-0.00089362264,-7.412822065981764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaErS2_relaxed.cif,-2.3112934,LaErS2,6.0,0.0
CrystalFlow-gen,formula_K2TcI6_relaxed.cif,1.001121,-3.1574728491238534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2TcI6_relaxed.cif,-0.8742384,K2TcI6,3.111111111111111,3.034777840832814
CrystalFlow-gen,formula_Li10Al_relaxed.cif,-0.003480792,-2.072972547686055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li10Al_relaxed.cif,0.0038082898,Li10Al,4.7272727272727275,1.7104443383842527
CrystalFlow-gen,formula_KNaYCl7_relaxed.cif,1.0011822,-0.7189200637030876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaYCl7_relaxed.cif,-2.1161103,KNaYCl7,2.6,1.42828568570857
CrystalFlow-gen,formula_LaPrNbCuO8_relaxed.cif,0.9998833,-0.371088094439613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPrNbCuO8_relaxed.cif,-2.5048974,LaPrNbCuO8,1.4166666666666667,0.6400954789890505
CrystalFlow-gen,formula_LaAl2Pt3_relaxed.cif,-0.0011692569,-0.2688961226206073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAl2Pt3_relaxed.cif,-1.1192918,LaAl2Pt3,9.0,4.123105625617661
CrystalFlow-gen,formula_LaCe(Si2Pd)2_relaxed.cif,7.3771924e-05,-0.0640870220286334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCe(Si2Pd)2_relaxed.cif,-0.86992526,LaCe(Si2Pd)2,5.75,3.665719574653795
CrystalFlow-gen,formula_K2MnI6_relaxed.cif,0.9990238,-0.1110071491787012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2MnI6_relaxed.cif,-1.057715,K2MnI6,2.2222222222222223,1.7497795275581802
CrystalFlow-gen,formula_KGe3HO7_relaxed.cif,0.99923396,-0.5702922399686385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KGe3HO7_relaxed.cif,-2.0271685,KGe3HO7,2.75,1.3616778865306827
CrystalFlow-gen,formula_La3NiPt3Se5_relaxed.cif,-0.0013168491,-0.6748435590583168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3NiPt3Se5_relaxed.cif,-1.5254209,La3NiPt3Se5,4.166666666666667,2.7638539919628333
CrystalFlow-gen,formula_K3Zr2AgTe8_relaxed.cif,1.0014294,-0.096688366873181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Zr2AgTe8_relaxed.cif,-0.9321867,K3Zr2AgTe8,3.142857142857143,1.1866605518454394
CrystalFlow-gen,formula_KH7O2F_relaxed.cif,0.99958825,-0.2253800540727406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KH7O2F_relaxed.cif,-1.0802366,KH7O2F,1.8181818181818181,1.9917183909278766
CrystalFlow-gen,formula_K5Pd4F11_relaxed.cif,0.02033724,-0.0461964454530173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Pd4F11_relaxed.cif,-2.162211,K5Pd4F11,2.35,1.2359207094308275
CrystalFlow-gen,formula_LaGa3Rh_relaxed.cif,0.000385575,-1.1035108016225506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaGa3Rh_relaxed.cif,-0.6938746,LaGa3Rh,4.8,3.3105890714493698
CrystalFlow-gen,formula_K2Tc3O8_relaxed.cif,0.9955069,-0.0976393494561012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Tc3O8_relaxed.cif,-1.9858881,K2Tc3O8,2.4615384615384617,1.2162606385262997
CrystalFlow-gen,formula_K2SmEuO6_relaxed.cif,-0.0024513043,-0.2902341985356374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SmEuO6_relaxed.cif,-2.1941633,K2SmEuO6,3.2,1.5999999999999999
CrystalFlow-gen,formula_La3Sn4Au3_relaxed.cif,0.0011477545,-5.727741531058908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Sn4Au3_relaxed.cif,-0.780887,La3Sn4Au3,4.6,1.5937377450509227
CrystalFlow-gen,formula_K3Li2Cl5_relaxed.cif,1.0001879,-0.4147929110818499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Li2Cl5_relaxed.cif,-2.1827903,K3Li2Cl5,3.7,1.676305461424021
CrystalFlow-gen,formula_LaPb3_relaxed.cif,-0.0010221899,-0.3955444658501868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPb3_relaxed.cif,-0.37785673,LaPb3,7.5,2.5
CrystalFlow-gen,formula_K5N8_relaxed.cif,1.0000107,-0.0997233712144042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5N8_relaxed.cif,-0.1516505,K5N8,2.0,1.1094003924504583
CrystalFlow-gen,formula_KU2H4O9F2_relaxed.cif,0.99993515,-0.6010974456645309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KU2H4O9F2_relaxed.cif,-2.405972,KU2H4O9F2,1.5,1.1666666666666667
CrystalFlow-gen,formula_K5As2F11_relaxed.cif,1.001272,-1.3287832718953334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5As2F11_relaxed.cif,-2.7894723,K5As2F11,2.388888888888889,1.6712898840545918
CrystalFlow-gen,formula_K2CuF5_relaxed.cif,0.0011826716,-1.108198358420135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CuF5_relaxed.cif,-2.482669,K2CuF5,2.625,1.9324531042175384
CrystalFlow-gen,formula_K2Li7Ge2P5_relaxed.cif,0.99627936,-0.074619426906559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Li7Ge2P5_relaxed.cif,-0.5300613,K2Li7Ge2P5,4.375,1.3635890143294642
CrystalFlow-gen,formula_La(BRh)2_relaxed.cif,-0.0015455782,-1.042314319918602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(BRh)2_relaxed.cif,-0.6748748,La(BRh)2,3.2,1.9390719429665317
CrystalFlow-gen,formula_Li2AlPd_relaxed.cif,-0.0013791807,-1.6725018084985845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2AlPd_relaxed.cif,-0.5571803,Li2AlPd,8.0,0.0
CrystalFlow-gen,formula_LaMg2Ru2O_relaxed.cif,0.0004613474,-1.0879948464609197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaMg2Ru2O_relaxed.cif,-1.0176444,LaMg2Ru2O,1.6666666666666667,0.7453559924999299
CrystalFlow-gen,formula_KSrCoTeO6_relaxed.cif,0.9994198,-1.7285560146892726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSrCoTeO6_relaxed.cif,-1.96463,KSrCoTeO6,3.8,2.993325909419153
CrystalFlow-gen,formula_La2Si4SnPt_relaxed.cif,6.542727e-05,-0.0770809261372717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Si4SnPt_relaxed.cif,-0.7621677,La2Si4SnPt,4.625,3.739568825412898
CrystalFlow-gen,formula_KHf3Te8_relaxed.cif,0.9986727,-0.6972056239351506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KHf3Te8_relaxed.cif,-0.8955089,KHf3Te8,3.3333333333333335,1.4907119849998598
CrystalFlow-gen,formula_KGe_relaxed.cif,0.075289816,-2.7428015944575845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KGe_relaxed.cif,-0.08771162,KGe,4.166666666666667,1.3437096247164249
CrystalFlow-gen,formula_La(GeRu)2_relaxed.cif,-0.0013413914,-0.2060335492998022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(GeRu)2_relaxed.cif,-0.52735233,La(GeRu)2,4.4,0.7999999999999999
CrystalFlow-gen,formula_La4Zn2Pt2O11_relaxed.cif,1.0013437,-0.0698787654459889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4Zn2Pt2O11_relaxed.cif,-2.627507,La4Zn2Pt2O11,2.8421052631578947,1.4960705687949363
CrystalFlow-gen,formula_K2NaTbI6_relaxed.cif,0.9988313,-0.0350773255954249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaTbI6_relaxed.cif,-1.6718949,K2NaTbI6,3.4,1.7435595774162693
CrystalFlow-gen,formula_La3Zn5Ga3_relaxed.cif,-0.0006413348,-0.0216218848223282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Zn5Ga3_relaxed.cif,-0.51590073,La3Zn5Ga3,5.636363636363637,3.5232404318320185
CrystalFlow-gen,formula_K3InAs3_relaxed.cif,0.9989449,-0.1975073379441277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3InAs3_relaxed.cif,-0.46777794,K3InAs3,3.142857142857143,1.6413036132965795
CrystalFlow-gen,formula_KGa3Cl2_relaxed.cif,0.997141,-1.0437632206315903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KGa3Cl2_relaxed.cif,-1.2274151,KGa3Cl2,3.3333333333333335,1.7950549357115015
CrystalFlow-gen,formula_Li2(SnAs)3_relaxed.cif,0.0025685057,-0.215568981605105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2(SnAs)3_relaxed.cif,-0.2655877,Li2(SnAs)3,3.875,0.9270248108869579
CrystalFlow-gen,formula_Li2Cr2Cu2(OF2)3_relaxed.cif,1.0000039,-0.2851699093414884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cr2Cu2(OF2)3_relaxed.cif,-2.3274155,Li2Cr2Cu2(OF2)3,2.933333333333333,0.9977753031397177
CrystalFlow-gen,formula_K3Li2(SO4)2_relaxed.cif,0.99967587,-0.5448892801790961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Li2(SO4)2_relaxed.cif,-2.3304157,K3Li2(SO4)2,2.4,1.9252705437591535
CrystalFlow-gen,formula_La7Yb(SiAs3)2_relaxed.cif,-0.00023117661,-7.697524498744808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La7Yb(SiAs3)2_relaxed.cif,-1.3448269,La7Yb(SiAs3)2,4.875,2.057759704144291
CrystalFlow-gen,formula_K3Sb4Se9_relaxed.cif,0.9991957,-0.0812205675385427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Sb4Se9_relaxed.cif,-0.6590253,K3Sb4Se9,2.5,1.3693063937629153
CrystalFlow-gen,formula_K2PrV4O9_relaxed.cif,0.9983506,-0.1465708183608111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2PrV4O9_relaxed.cif,-2.5101821,K2PrV4O9,2.5625,1.1709371246996996
CrystalFlow-gen,formula_La4HoAl3Ge8_relaxed.cif,-0.00019773841,-0.0173412657672311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4HoAl3Ge8_relaxed.cif,-0.67329335,La4HoAl3Ge8,4.875,2.341874249399399
CrystalFlow-gen,formula_K2Li2I3_relaxed.cif,0.99688804,-0.4259899148346683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Li2I3_relaxed.cif,-1.2845987,K2Li2I3,3.857142857142857,1.8070158058105026
CrystalFlow-gen,formula_K2In2(CoS)3_relaxed.cif,0.0011158474,-0.0731740421133478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2In2(CoS)3_relaxed.cif,-0.7535796,K2In2(CoS)3,3.4,1.562049935181331
CrystalFlow-gen,formula_K3NaP2F12_relaxed.cif,1.0017216,-1.185373223758034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3NaP2F12_relaxed.cif,-3.0425196,K3NaP2F12,1.8333333333333333,1.3437096247164249
CrystalFlow-gen,formula_La4YZr2Se13_relaxed.cif,0.99881804,-0.6273643395903221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4YZr2Se13_relaxed.cif,-1.8981388,La4YZr2Se13,2.8,1.913112646970899
CrystalFlow-gen,formula_La2Al9Pd4_relaxed.cif,-0.00039916113,-0.0235739324039851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Al9Pd4_relaxed.cif,-0.72573483,La2Al9Pd4,5.733333333333333,1.4817407180595246
CrystalFlow-gen,formula_La5Si3_relaxed.cif,6.342307e-05,-0.0063753892645745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5Si3_relaxed.cif,-0.5764672,La5Si3,4.0625,1.8529958850466992
CrystalFlow-gen,formula_K2SnAuBrF5_relaxed.cif,1.0016388,-1.1603821770505367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SnAuBrF5_relaxed.cif,-2.363636,K2SnAuBrF5,1.9,1.3747727084867518
CrystalFlow-gen,formula_K4Ba2SmBe(SnS5)2_relaxed.cif,1.0008891,-0.1645009099609743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Ba2SmBe(SnS5)2_relaxed.cif,-1.5970141,K4Ba2SmBe(SnS5)2,2.55,1.4991664350564948
CrystalFlow-gen,formula_KPbAuSe2_relaxed.cif,0.99945605,-0.3989147158990466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KPbAuSe2_relaxed.cif,-0.8209263,KPbAuSe2,3.0,2.0976176963403033
CrystalFlow-gen,formula_K5Co3Cl10_relaxed.cif,1.0007634,-0.0241187913026667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Co3Cl10_relaxed.cif,-1.658092,K5Co3Cl10,2.7222222222222223,1.8198154837954668
CrystalFlow-gen,formula_LaHg2Bi_relaxed.cif,-0.0026771463,-0.0617091618558629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaHg2Bi_relaxed.cif,-0.4963682,LaHg2Bi,12.0,0.0
CrystalFlow-gen,formula_K4Li2MnO8_relaxed.cif,0.9986725,-0.2447116543846714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Li2MnO8_relaxed.cif,-1.6210768,K4Li2MnO8,2.6,1.4047538337136984
CrystalFlow-gen,formula_LaMgCu2_relaxed.cif,-0.0010580793,-7.882002870137271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaMgCu2_relaxed.cif,-0.15375155,LaMgCu2,8.0,0.0
CrystalFlow-gen,formula_KNa2Y_relaxed.cif,-0.0021703541,-0.6601530063717267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa2Y_relaxed.cif,0.0962272,KNa2Y,10.5,1.5
CrystalFlow-gen,formula_KNa3Sm2O6_relaxed.cif,1.0008065,-0.5643373953667786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa3Sm2O6_relaxed.cif,-2.338299,KNa3Sm2O6,3.1666666666666665,1.3437096247164249
CrystalFlow-gen,formula_La2B4IrRh3_relaxed.cif,-0.0010278523,-1.305791578726615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2B4IrRh3_relaxed.cif,-0.70632756,La2B4IrRh3,2.9,2.118962010041709
CrystalFlow-gen,formula_LaEr4V2O13_relaxed.cif,0.9997475,-0.2565164098060707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaEr4V2O13_relaxed.cif,-3.3485496,LaEr4V2O13,2.45,1.499166435056495
CrystalFlow-gen,formula_KLa7I12_relaxed.cif,0.0003127791,-0.009526190350269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLa7I12_relaxed.cif,-1.3572683,KLa7I12,4.65,1.1521718621802912
CrystalFlow-gen,formula_K2RbScCl6_relaxed.cif,1.0005872,-0.2046869848913556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbScCl6_relaxed.cif,-2.4580312,K2RbScCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_K3RbScF5_relaxed.cif,0.99974775,-0.0341843423147989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3RbScF5_relaxed.cif,-3.1007545,K3RbScF5,2.3,1.4866068747318504
CrystalFlow-gen,formula_K2Na2S2N2O3_relaxed.cif,0.99960804,-0.4585524515611084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Na2S2N2O3_relaxed.cif,-1.3881102,K2Na2S2N2O3,2.1818181818181817,1.1922615498730909
CrystalFlow-gen,formula_K2NiF6_relaxed.cif,0.99881387,-0.2367309522458362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NiF6_relaxed.cif,-2.3450847,K2NiF6,2.888888888888889,2.6434171674156266
CrystalFlow-gen,formula_LaCu5_relaxed.cif,0.00029687583,-1.0532165454241292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCu5_relaxed.cif,-0.13753733,LaCu5,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_KAs2H2C2O9_relaxed.cif,0.9983901,-0.5081552931607985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KAs2H2C2O9_relaxed.cif,-1.7330471,KAs2H2C2O9,1.5,0.8660254037844386
CrystalFlow-gen,formula_K2NaAsCl5_relaxed.cif,1.0012285,-0.1524937733618794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaAsCl5_relaxed.cif,-1.7949347,K2NaAsCl5,2.4444444444444446,1.4989708403591155
CrystalFlow-gen,formula_KNd4Mn3O12_relaxed.cif,1.0002061,-0.0826420303062475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNd4Mn3O12_relaxed.cif,-2.8398426,KNd4Mn3O12,2.5,1.466287829861518
CrystalFlow-gen,formula_K2NaMgF6_relaxed.cif,0.0025747567,-0.2499773872431209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaMgF6_relaxed.cif,-3.085023,K2NaMgF6,3.0,2.449489742783178
CrystalFlow-gen,formula_KHf2WO6_relaxed.cif,0.99831927,-0.5023648811086527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KHf2WO6_relaxed.cif,-3.0317252,KHf2WO6,4.2,1.469693845669907
CrystalFlow-gen,formula_LaGe2PdPb_relaxed.cif,-0.00034670532,-0.1274312278846777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaGe2PdPb_relaxed.cif,-0.57548094,LaGe2PdPb,4.4,1.4966629547095764
CrystalFlow-gen,formula_KNaLiInCl6_relaxed.cif,1.0000491,-0.1812284228627559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaLiInCl6_relaxed.cif,-1.89798,KNaLiInCl6,2.6,1.4966629547095767
CrystalFlow-gen,formula_KNa2AgCl6_relaxed.cif,1.0009675,-0.5168129278364566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa2AgCl6_relaxed.cif,-1.6137806,KNa2AgCl6,2.5,1.3601470508735443
CrystalFlow-gen,formula_KRb2TbCl6_relaxed.cif,1.000083,-0.5003790075802481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2TbCl6_relaxed.cif,-2.5351946,KRb2TbCl6,2.8,2.227105745132009
CrystalFlow-gen,formula_La4NiGe3_relaxed.cif,-0.0008686632,-0.2083364835477437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4NiGe3_relaxed.cif,-0.750018,La4NiGe3,2.8125,2.068174013471787
CrystalFlow-gen,formula_K2LaU(Te4Au)2_relaxed.cif,-0.00045190006,-0.319173457925416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2LaU(Te4Au)2_relaxed.cif,-1.0518486,K2LaU(Te4Au)2,3.2142857142857144,2.0763488362498044
CrystalFlow-gen,formula_LaCuSO_relaxed.cif,0.055639774,-0.1756419611095545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCuSO_relaxed.cif,-2.1718216,LaCuSO,2.25,1.0897247358851685
CrystalFlow-gen,formula_KCaH2_relaxed.cif,0.9975511,-2.5914135171502e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCaH2_relaxed.cif,-0.42462596,KCaH2,3.0,1.0
CrystalFlow-gen,formula_LaI2Cl_relaxed.cif,1.0006869,-0.2172644422954354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaI2Cl_relaxed.cif,-2.191982,LaI2Cl,3.0,1.8708286933869707
CrystalFlow-gen,formula_LaNi5_relaxed.cif,-0.0004842691,-0.047972453821123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaNi5_relaxed.cif,-0.23218325,LaNi5,7.833333333333333,2.3392781412696997
CrystalFlow-gen,formula_Li2CdGa_relaxed.cif,-0.0041776076,-1.3432697307360686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CdGa_relaxed.cif,-0.2812133,Li2CdGa,8.0,0.0
CrystalFlow-gen,formula_LaDyMgAl_relaxed.cif,0.00011834502,-1.2539456280289858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaDyMgAl_relaxed.cif,-0.22298288,LaDyMgAl,8.0,0.0
CrystalFlow-gen,formula_KPN3F_relaxed.cif,1.0011442,-1.3124721637416403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KPN3F_relaxed.cif,-0.9934833,KPN3F,1.5833333333333333,1.1149240133549712
CrystalFlow-gen,formula_LaInNi6_relaxed.cif,-0.00012319535,-0.5650907553913886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaInNi6_relaxed.cif,-0.24687782,LaInNi6,6.75,2.436698586202241
CrystalFlow-gen,formula_K3ScF6_relaxed.cif,1.0009843,-1.7043459560251208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3ScF6_relaxed.cif,-3.572903,K3ScF6,2.8,2.227105745132009
CrystalFlow-gen,formula_La4I5_relaxed.cif,-0.00017528236,-0.0600153424081855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4I5_relaxed.cif,-1.1468207,La4I5,4.888888888888889,1.3698697784375502
CrystalFlow-gen,formula_K2SnBiI6_relaxed.cif,0.9980644,-0.0884553954967694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SnBiI6_relaxed.cif,-1.1157671,K2SnBiI6,2.7,1.7916472867168918
CrystalFlow-gen,formula_La2DyAg_relaxed.cif,-0.0001946725,-0.0645880406445722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2DyAg_relaxed.cif,-0.10572052,La2DyAg,5.25,2.7726341266023544
CrystalFlow-gen,formula_Li(NiO2)2_relaxed.cif,-0.0008639544,-0.1068433323611869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li(NiO2)2_relaxed.cif,-1.0014615,Li(NiO2)2,3.857142857142857,1.355261854357877
CrystalFlow-gen,formula_KU2S3_relaxed.cif,-0.0007022582,-0.2454458797863097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KU2S3_relaxed.cif,-1.7027459,KU2S3,3.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_KNaGeF6_relaxed.cif,1.0022678,-0.5719308600734934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaGeF6_relaxed.cif,-3.0103543,KNaGeF6,2.4444444444444446,2.1140330656044943
CrystalFlow-gen,formula_K3WF6_relaxed.cif,1.0003253,-1.754373901011995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3WF6_relaxed.cif,-2.900447,K3WF6,2.8,2.227105745132009
CrystalFlow-gen,formula_LaZn3Sn2_relaxed.cif,-0.0014826767,-0.0326050357674693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaZn3Sn2_relaxed.cif,-0.38519412,LaZn3Sn2,6.0,3.696845502136472
CrystalFlow-gen,formula_KTbSe2_relaxed.cif,0.99960864,-0.6088192623333577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTbSe2_relaxed.cif,-1.8547778,KTbSe2,2.0,1.0
CrystalFlow-gen,formula_La3Zn2Ag7_relaxed.cif,0.0003918782,-0.5489263368994196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Zn2Ag7_relaxed.cif,-0.30004176,La3Zn2Ag7,6.166666666666667,2.034425935955617
CrystalFlow-gen,formula_KNa5S4_relaxed.cif,0.9997293,-0.1332855886612008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa5S4_relaxed.cif,-1.2345161,KNa5S4,3.8,1.7204650534085253
CrystalFlow-gen,formula_K2RbGaAs2_relaxed.cif,0.9965019,-0.0459804091739413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbGaAs2_relaxed.cif,-0.4645569,K2RbGaAs2,2.4166666666666665,1.4409680388158816
CrystalFlow-gen,formula_K3Na2Pt4N2O5_relaxed.cif,0.9972249,-0.1285539246216447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Na2Pt4N2O5_relaxed.cif,-0.93422353,K3Na2Pt4N2O5,2.5,0.9354143466934853
CrystalFlow-gen,formula_KMgU2AgGeS8_relaxed.cif,0.0011363477,-0.0717270801457939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KMgU2AgGeS8_relaxed.cif,-1.372412,KMgU2AgGeS8,3.2857142857142856,1.4356965173029843
CrystalFlow-gen,formula_LaY3Mn2(H2O5)2_relaxed.cif,0.99910915,-0.8580653001976353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaY3Mn2(H2O5)2_relaxed.cif,-2.695058,LaY3Mn2(H2O5)2,2.5,1.5
CrystalFlow-gen,formula_KBO3_relaxed.cif,0.9984931,-0.3537710890489433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KBO3_relaxed.cif,-1.9593983,KBO3,2.3,2.1931712199461306
CrystalFlow-gen,formula_KYCl3_relaxed.cif,1.0007825,-0.6341346651251701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KYCl3_relaxed.cif,-2.464338,KYCl3,2.9,1.5132745950421556
CrystalFlow-gen,formula_KSc4Ge3O10_relaxed.cif,1.0008448,-1.873959959155694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSc4Ge3O10_relaxed.cif,-2.9667192,KSc4Ge3O10,2.1666666666666665,1.0671873729054748
CrystalFlow-gen,formula_K2NaMnCu2F10_relaxed.cif,0.9993185,-0.1364265468494356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaMnCu2F10_relaxed.cif,-2.5574076,K2NaMnCu2F10,2.375,1.653594569415369
CrystalFlow-gen,formula_LaCo12B5_relaxed.cif,-0.0014997274,-0.3047723664313896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCo12B5_relaxed.cif,-0.26321435,LaCo12B5,2.9444444444444446,1.470911366097081
CrystalFlow-gen,formula_La2Ce2ZrGe3Rh2_relaxed.cif,-0.00017437711,-0.4177778324682826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Ce2ZrGe3Rh2_relaxed.cif,-0.79115677,La2Ce2ZrGe3Rh2,4.1,1.374772708486752
CrystalFlow-gen,formula_KTb2NbO5_relaxed.cif,1.0001366,-1.4537471679542346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTb2NbO5_relaxed.cif,-3.2248063,KTb2NbO5,2.7777777777777777,1.4740554623801778
CrystalFlow-gen,formula_Li2CeIn_relaxed.cif,-0.0016920827,-0.6438055988060782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CeIn_relaxed.cif,-0.09153873,Li2CeIn,8.0,0.0
CrystalFlow-gen,formula_K2RbInCl6_relaxed.cif,0.9999443,-0.61892638845597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbInCl6_relaxed.cif,-1.9823442,K2RbInCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_La8CeRu5_relaxed.cif,-0.0010502599,-0.0167230332469988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La8CeRu5_relaxed.cif,-0.32211003,La8CeRu5,2.357142857142857,0.8112726208286104
CrystalFlow-gen,formula_K2H2Se3O11_relaxed.cif,0.9998188,-1.0491332593308031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2H2Se3O11_relaxed.cif,-1.3481168,K2H2Se3O11,1.6111111111111112,0.9509579315902049
CrystalFlow-gen,formula_K2YPdI6_relaxed.cif,0.99647045,-0.03879743049002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2YPdI6_relaxed.cif,-1.3493768,K2YPdI6,2.9,2.4269322199023193
CrystalFlow-gen,formula_LaNd(FeSi)2_relaxed.cif,-0.0005630851,2.8523517492820186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaNd(FeSi)2_relaxed.cif,-0.5058781,LaNd(FeSi)2,5.666666666666667,1.699673171197595
CrystalFlow-gen,formula_KUF5_relaxed.cif,0.9981979,-0.7588222556986147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KUF5_relaxed.cif,-3.7060068,KUF5,3.142857142857143,2.294625486315573
CrystalFlow-gen,formula_K5N5O2_relaxed.cif,-0.0008414835,-0.0433697173297072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5N5O2_relaxed.cif,-0.49382848,K5N5O2,2.8333333333333335,1.5723301886761005
CrystalFlow-gen,formula_KRbNa2_relaxed.cif,-0.0025393032,-6.9151854502945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRbNa2_relaxed.cif,-0.008808926,KRbNa2,12.0,0.0
CrystalFlow-gen,formula_Li2CoNi3O2F5_relaxed.cif,1.0010469,-1.1639942602170512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CoNi3O2F5_relaxed.cif,-2.0070562,Li2CoNi3O2F5,4.153846153846154,1.2307692307692306
CrystalFlow-gen,formula_La3Mg2(AlCo)2_relaxed.cif,0.00031903014,-1.0930443980522364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Mg2(AlCo)2_relaxed.cif,-0.29109883,La3Mg2(AlCo)2,2.111111111111111,1.0999438818457405
CrystalFlow-gen,formula_La3MgSi5Ru_relaxed.cif,-0.00044600666,-0.0876825581464655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3MgSi5Ru_relaxed.cif,-0.7026018,La3MgSi5Ru,3.9,3.014962686336267
CrystalFlow-gen,formula_La3Eu2Ge4Ir5_relaxed.cif,-0.0007175356,-0.0294098693366187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Eu2Ge4Ir5_relaxed.cif,-0.73621583,La3Eu2Ge4Ir5,4.571428571428571,2.0603150145508513
CrystalFlow-gen,formula_KYbHo3F13_relaxed.cif,1.0012051,-5.842735311174457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KYbHo3F13_relaxed.cif,-4.1559944,KYbHo3F13,3.2222222222222223,1.6850834320114556
CrystalFlow-gen,formula_La2Er4Cl3O11_relaxed.cif,0.998579,-0.1318158466372221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Er4Cl3O11_relaxed.cif,-2.8841474,La2Er4Cl3O11,2.6,1.319090595827292
CrystalFlow-gen,formula_KEr2(NiSe2)3_relaxed.cif,0.92263913,-0.1065191864853241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KEr2(NiSe2)3_relaxed.cif,-1.2349986,KEr2(NiSe2)3,3.8333333333333335,2.034425935955617
CrystalFlow-gen,formula_K2GaAs3_relaxed.cif,0.99839056,-0.0996484415894635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2GaAs3_relaxed.cif,-0.40115356,K2GaAs3,3.6666666666666665,1.699673171197595
CrystalFlow-gen,formula_KSiS_relaxed.cif,0.996362,-8.01706659292144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSiS_relaxed.cif,-0.94629943,KSiS,3.3333333333333335,1.8856180831641267
CrystalFlow-gen,formula_KTl2Ga(OF3)2_relaxed.cif,0.9299114,-2.0762635852322746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTl2Ga(OF3)2_relaxed.cif,-2.0529835,KTl2Ga(OF3)2,2.4166666666666665,1.3819269959814167
CrystalFlow-gen,formula_KLiP_relaxed.cif,1.0001428,-1.2169217400463136e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLiP_relaxed.cif,-0.57272416,KLiP,4.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_La3Ge4Pd5_relaxed.cif,0.00034392625,-0.0195479684459257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Ge4Pd5_relaxed.cif,-0.8555131,La3Ge4Pd5,5.0,2.8284271247461903
CrystalFlow-gen,formula_K3PdO2_relaxed.cif,0.9981669,-0.1070533015939777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3PdO2_relaxed.cif,-1.206462,K3PdO2,2.3333333333333335,0.9428090415820634
CrystalFlow-gen,formula_KTiO3_relaxed.cif,1.0000256,-1.0228831469246995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTiO3_relaxed.cif,-2.6906161,KTiO3,2.5,1.4317821063276353
CrystalFlow-gen,formula_K2YBiI6_relaxed.cif,0.9996033,-0.0274808687547068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2YBiI6_relaxed.cif,-1.4603776,K2YBiI6,3.2,1.9899748742132397
CrystalFlow-gen,formula_Li2Cr3O4F3_relaxed.cif,1.0014416,-0.2050125238663349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cr3O4F3_relaxed.cif,-2.577979,Li2Cr3O4F3,4.166666666666667,1.0671873729054748
CrystalFlow-gen,formula_Li2Cr3FeO8_relaxed.cif,0.99757993,-0.2906998978775775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cr3FeO8_relaxed.cif,-1.902024,Li2Cr3FeO8,2.7857142857142856,1.3720980508784675
CrystalFlow-gen,formula_La2AlAgBO8_relaxed.cif,0.99903524,-2.955787283419088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2AlAgBO8_relaxed.cif,-2.6430066,La2AlAgBO8,2.3076923076923075,1.4349813927828945
CrystalFlow-gen,formula_KLiS_relaxed.cif,0.99619603,-0.150888294713071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLiS_relaxed.cif,-1.4263823,KLiS,6.0,4.242640687119285
CrystalFlow-gen,formula_Li2CoBi2O7_relaxed.cif,1.0052775,-0.9611205543210902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CoBi2O7_relaxed.cif,-1.5183468,Li2CoBi2O7,2.5,1.5545631755148024
CrystalFlow-gen,formula_La2Si2Ni_relaxed.cif,-0.00040049106,-0.1306761601004719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Si2Ni_relaxed.cif,-0.7951604,La2Si2Ni,4.8,3.54400902933387
CrystalFlow-gen,formula_La3Sc2V2O12_relaxed.cif,0.9992881,-1.5452129763110671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Sc2V2O12_relaxed.cif,-3.476775,La3Sc2V2O12,3.0,1.8918106058538346
CrystalFlow-gen,formula_K4MgAs2_relaxed.cif,0.998695,-0.1288941134792369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4MgAs2_relaxed.cif,-0.45477512,K4MgAs2,2.857142857142857,2.3560603574958057
CrystalFlow-gen,formula_K3InBr6_relaxed.cif,0.99786925,-0.1058471631142995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3InBr6_relaxed.cif,-1.6998814,K3InBr6,2.4,1.2806248474865698
CrystalFlow-gen,formula_K2Sr5(OF5)2_relaxed.cif,0.99919987,-0.1126913907541112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Sr5(OF5)2_relaxed.cif,-3.667833,K2Sr5(OF5)2,4.578947368421052,1.9280693772646529
CrystalFlow-gen,formula_K2VTeCl6_relaxed.cif,1.0001578,-0.1846805431188241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2VTeCl6_relaxed.cif,-1.7641739,K2VTeCl6,2.5,1.8027756377319946
CrystalFlow-gen,formula_KNa7(AsP)2_relaxed.cif,1.0005531,-2.121669539314945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa7(AsP)2_relaxed.cif,-0.42356884,KNa7(AsP)2,3.6666666666666665,3.064129385141706
CrystalFlow-gen,formula_KRb(GeH2)4_relaxed.cif,0.9984206,-0.084370860147259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb(GeH2)4_relaxed.cif,-0.08374769,KRb(GeH2)4,1.6428571428571428,1.0424656799518874
CrystalFlow-gen,formula_LaY2SiGe_relaxed.cif,-0.0006291121,-0.0149029389437521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaY2SiGe_relaxed.cif,-0.746897,LaY2SiGe,3.2,1.9390719429665315
CrystalFlow-gen,formula_KNa2(CdS2)2_relaxed.cif,0.99983704,-2.964288196262297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa2(CdS2)2_relaxed.cif,-1.1615667,KNa2(CdS2)2,4.111111111111111,1.286204100310025
CrystalFlow-gen,formula_La3Si3Ru4_relaxed.cif,-0.0008824952,-0.1136437367204735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Si3Ru4_relaxed.cif,-0.7047937,La3Si3Ru4,3.8,2.4819347291981715
CrystalFlow-gen,formula_KSm3(MnTe3)2_relaxed.cif,0.9992155,-0.0804921783145951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSm3(MnTe3)2_relaxed.cif,-1.1719159,KSm3(MnTe3)2,3.1666666666666665,1.7716909687891083
CrystalFlow-gen,formula_K2RePW2(NO2)4_relaxed.cif,0.9984157,-0.0923545738958174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RePW2(NO2)4_relaxed.cif,-1.4248203,K2RePW2(NO2)4,2.2777777777777777,1.520436909267112
CrystalFlow-gen,formula_LaMg(CoAs)4_relaxed.cif,-0.00026011094,-0.0172200420916465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaMg(CoAs)4_relaxed.cif,-0.533926,LaMg(CoAs)4,3.7,1.3453624047073711
CrystalFlow-gen,formula_K3SbBr6_relaxed.cif,0.9997791,-0.1917157359492216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3SbBr6_relaxed.cif,-1.6286154,K3SbBr6,2.3,1.3453624047073711
CrystalFlow-gen,formula_LaEu3(CoSi)7_relaxed.cif,0.00033514947,-1.1134160611185389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaEu3(CoSi)7_relaxed.cif,-0.5352464,LaEu3(CoSi)7,5.166666666666667,2.5873624493766707
CrystalFlow-gen,formula_K2PtBr4_relaxed.cif,0.99681556,-1.33280459133614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2PtBr4_relaxed.cif,-1.2537847,K2PtBr4,3.4285714285714284,3.063944369932459
CrystalFlow-gen,formula_LaTh(V2S5)2_relaxed.cif,-6.130338e-05,-0.2781608894260131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaTh(V2S5)2_relaxed.cif,-1.5781742,LaTh(V2S5)2,3.4375,2.090716085459716
CrystalFlow-gen,formula_LaY(B3Rh4)2_relaxed.cif,-0.0011898018,-0.1376792873337799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaY(B3Rh4)2_relaxed.cif,-0.61399686,LaY(B3Rh4)2,3.375,2.1758618981911515
CrystalFlow-gen,formula_LaY2MoO8_relaxed.cif,0.9991596,-4.007977691382577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaY2MoO8_relaxed.cif,-3.0378692,LaY2MoO8,2.75,1.6393596310755
CrystalFlow-gen,formula_K2GeC_relaxed.cif,-0.0005374141,-8.68230099321567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2GeC_relaxed.cif,1.1625388,K2GeC,8.0,2.8284271247461903
CrystalFlow-gen,formula_KLaOF_relaxed.cif,1.0003037,-0.518987142289927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLaOF_relaxed.cif,-3.1444976,KLaOF,4.0,1.7320508075688772
CrystalFlow-gen,formula_KEuBrO2_relaxed.cif,-0.0035977662,-0.4524263322263363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KEuBrO2_relaxed.cif,-2.087778,KEuBrO2,4.8,1.469693845669907
CrystalFlow-gen,formula_LaYCo16_relaxed.cif,-0.002205439,-0.0076152647207569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaYCo16_relaxed.cif,0.12899059,LaYCo16,6.666666666666667,1.8856180831641267
CrystalFlow-gen,formula_KNa4Cl6_relaxed.cif,0.9997617,-1.8433069567215057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa4Cl6_relaxed.cif,-1.9838029,KNa4Cl6,3.8181818181818183,0.8331955809010617
CrystalFlow-gen,formula_La3Br7_relaxed.cif,-0.00088384,-0.8641826861850341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Br7_relaxed.cif,-2.1468358,La3Br7,3.8,1.5362291495737217
CrystalFlow-gen,formula_Li2Cu2S3O11_relaxed.cif,0.0025278777,-0.8257530504670169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cu2S3O11_relaxed.cif,-1.5174987,Li2Cu2S3O11,1.7222222222222223,0.8695819912499182
CrystalFlow-gen,formula_KTiRh3_relaxed.cif,-0.0008781031,-0.1137385907474042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTiRh3_relaxed.cif,-0.17223227,KTiRh3,5.2,3.655133376499413
CrystalFlow-gen,formula_K5Be3F10_relaxed.cif,1.0000086,-0.0582856914030128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Be3F10_relaxed.cif,-3.2735069,K5Be3F10,2.5555555555555554,1.3833221775543036
CrystalFlow-gen,formula_La3Si5Ni6_relaxed.cif,6.336719e-06,-0.0370665030521175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Si5Ni6_relaxed.cif,-0.7140944,La3Si5Ni6,4.357142857142857,1.493181782883348
CrystalFlow-gen,formula_KCu(OF)2_relaxed.cif,1.0006052,-2.60370554472288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCu(OF)2_relaxed.cif,-1.7025597,KCu(OF)2,2.6666666666666665,2.6246692913372707
CrystalFlow-gen,formula_KCu4(HSe2)2_relaxed.cif,0.99987376,-3.758939133008397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCu4(HSe2)2_relaxed.cif,-0.43014795,KCu4(HSe2)2,3.272727272727273,1.9112541856026035
CrystalFlow-gen,formula_K2LiPF6_relaxed.cif,1.0016525,-1.4992013546723628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2LiPF6_relaxed.cif,-2.972111,K2LiPF6,2.0,1.0954451150103321
CrystalFlow-gen,formula_KNaSe3O7_relaxed.cif,0.9997624,-0.6755215916663971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaSe3O7_relaxed.cif,-1.53296,KNaSe3O7,2.0,1.0801234497346435
CrystalFlow-gen,formula_K7Mg2O2F7_relaxed.cif,0.99928355,-0.0546465839582322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K7Mg2O2F7_relaxed.cif,-2.891747,K7Mg2O2F7,2.888888888888889,1.4098419489388356
CrystalFlow-gen,formula_LaCu2Pb2O3_relaxed.cif,-0.000539463,-1.046240625923379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCu2Pb2O3_relaxed.cif,-1.6015468,LaCu2Pb2O3,3.625,1.4947825928876748
CrystalFlow-gen,formula_KBe4B4O11_relaxed.cif,1.000906,-0.2255992608594804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KBe4B4O11_relaxed.cif,-2.7716682,KBe4B4O11,2.3,1.1
CrystalFlow-gen,formula_K2SbBr6_relaxed.cif,0.9984113,-0.4626024582926478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SbBr6_relaxed.cif,-1.2107021,K2SbBr6,2.2222222222222223,1.8121673811444545
CrystalFlow-gen,formula_KLa2V2O9_relaxed.cif,0.99879575,-0.3224719091234599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLa2V2O9_relaxed.cif,-2.9062715,KLa2V2O9,1.7857142857142858,1.5665508713900937
CrystalFlow-gen,formula_K3PH11NCl4_relaxed.cif,0.999691,-0.2901710874970752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3PH11NCl4_relaxed.cif,-0.854265,K3PH11NCl4,1.75,1.1779218989389746
CrystalFlow-gen,formula_K3Li2Te(HO4)2_relaxed.cif,1.0005653,-0.3002460816984327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Li2Te(HO4)2_relaxed.cif,-1.7327292,K3Li2Te(HO4)2,2.5,1.8027756377319946
CrystalFlow-gen,formula_K2LiScF6_relaxed.cif,1.0013765,-1.2856511712045644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2LiScF6_relaxed.cif,-3.6365106,K2LiScF6,4.8,3.919183588453085
CrystalFlow-gen,formula_K4(CuSe)7_relaxed.cif,0.99900484,-0.1891391197542085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4(CuSe)7_relaxed.cif,-0.7042954,K4(CuSe)7,3.2222222222222223,1.3966450099973926
CrystalFlow-gen,formula_LaCr2H6O5_relaxed.cif,0.99849033,-0.1243192382195605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCr2H6O5_relaxed.cif,-1.6408764,LaCr2H6O5,1.6428571428571428,1.1088696211614302
CrystalFlow-gen,formula_K3As4O9_relaxed.cif,1.0003031,-0.5502825355143859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3As4O9_relaxed.cif,-1.8945583,K3As4O9,1.9375,1.197327753791751
CrystalFlow-gen,formula_K2PdF6_relaxed.cif,0.9990555,-3.650757365699605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2PdF6_relaxed.cif,-2.3475463,K2PdF6,2.6666666666666665,1.7638342073763937
CrystalFlow-gen,formula_K2CoN3O10_relaxed.cif,1.0006638,-0.5430464266150911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CoN3O10_relaxed.cif,-1.2343378,K2CoN3O10,1.9375,1.5599979967935855
CrystalFlow-gen,formula_K2Sr2LaCrTe8_relaxed.cif,0.99875844,-0.0580390153747966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Sr2LaCrTe8_relaxed.cif,-1.2581462,K2Sr2LaCrTe8,3.0714285714285716,2.1201174399508327
CrystalFlow-gen,formula_K2RbLiS2_relaxed.cif,0.99742734,-0.0689659816569731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbLiS2_relaxed.cif,-1.3310605,K2RbLiS2,3.5,1.3844373104863459
CrystalFlow-gen,formula_KLi(MoO3)2_relaxed.cif,0.0024860948,-0.1949114937213143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLi(MoO3)2_relaxed.cif,-2.1388652,KLi(MoO3)2,4.1,3.080584360149872
CrystalFlow-gen,formula_Li2Cr2H3O7_relaxed.cif,1.0002636,-0.3616147130918727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cr2H3O7_relaxed.cif,-1.7516525,Li2Cr2H3O7,1.8571428571428572,1.0594569267279519
CrystalFlow-gen,formula_La2TmTaO8_relaxed.cif,0.9976014,-0.1188699769361164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2TmTaO8_relaxed.cif,-3.2717643,La2TmTaO8,3.3333333333333335,2.1343747458109497
CrystalFlow-gen,formula_K3Zn2SbAs2_relaxed.cif,0.9954231,-0.0200051608180294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Zn2SbAs2_relaxed.cif,-0.45097104,K3Zn2SbAs2,3.625,1.79843682124227
CrystalFlow-gen,formula_K3Mn5O5F7_relaxed.cif,1.0002289,-0.1043352462409314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Mn5O5F7_relaxed.cif,-2.4604077,K3Mn5O5F7,2.5,1.161895003862225
CrystalFlow-gen,formula_K2ZrSbO6_relaxed.cif,0.9994062,3.7263986742178213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2ZrSbO6_relaxed.cif,-2.5665007,K2ZrSbO6,4.8,3.919183588453085
CrystalFlow-gen,formula_K3Na2Yb(CoO3)3_relaxed.cif,0.99739075,-0.0565192159558425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Na2Yb(CoO3)3_relaxed.cif,-1.6730065,K3Na2Yb(CoO3)3,2.7777777777777777,1.3966450099973926
CrystalFlow-gen,formula_LaWO5_relaxed.cif,0.99974704,-0.9748235338930528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaWO5_relaxed.cif,-2.4649339,LaWO5,2.2857142857142856,2.21773924232286
CrystalFlow-gen,formula_LaMg2Pd3_relaxed.cif,-9.5285475e-05,-0.0147608624824615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaMg2Pd3_relaxed.cif,-0.732267,LaMg2Pd3,7.166666666666667,4.099457958749614
CrystalFlow-gen,formula_K2Ru(OF2)2_relaxed.cif,1.0006784,-0.7245290397951611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Ru(OF2)2_relaxed.cif,-2.339551,K2Ru(OF2)2,2.888888888888889,3.281071791162978
CrystalFlow-gen,formula_La3Si7Ni8_relaxed.cif,-4.1935593e-05,-0.4545349728728548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Si7Ni8_relaxed.cif,-0.67569685,La3Si7Ni8,4.833333333333333,1.6414763002993507
CrystalFlow-gen,formula_KEuTa2O6_relaxed.cif,0.0013176575,-0.152974276960347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KEuTa2O6_relaxed.cif,-3.2554433,KEuTa2O6,4.8,3.919183588453085
CrystalFlow-gen,formula_K2CrCF6_relaxed.cif,1.0004038,-0.5475554296374152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CrCF6_relaxed.cif,-2.4474425,K2CrCF6,1.8,1.077032961426901
CrystalFlow-gen,formula_La2Al3Ag5_relaxed.cif,0.0004133433,-1.1916262478877409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Al3Ag5_relaxed.cif,-0.32805634,La2Al3Ag5,5.8,1.9390719429665317
CrystalFlow-gen,formula_KBaNb2O6_relaxed.cif,0.0033430457,-2.2677173469756083e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KBaNb2O6_relaxed.cif,-3.0503826,KBaNb2O6,4.8,3.919183588453085
CrystalFlow-gen,formula_K2Cu2BrF5_relaxed.cif,0.9979274,-0.1516523083569264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Cu2BrF5_relaxed.cif,-2.099602,K2Cu2BrF5,2.2,1.32664991614216
CrystalFlow-gen,formula_LaAl(SnH)2_relaxed.cif,-0.00040563568,-0.1842682808386714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAl(SnH)2_relaxed.cif,-0.46310806,LaAl(SnH)2,4.0,3.0
CrystalFlow-gen,formula_K2NaPrI6_relaxed.cif,0.99811184,-0.1557058921578134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaPrI6_relaxed.cif,-1.606473,K2NaPrI6,3.6,1.9595917942265426
CrystalFlow-gen,formula_K3BiS3O11_relaxed.cif,1.0001053,-0.7405288586869837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3BiS3O11_relaxed.cif,-1.837393,K3BiS3O11,1.9444444444444444,1.5446043082730936
CrystalFlow-gen,formula_K2Rb3Na3O5_relaxed.cif,0.99988043,-0.0469010452010242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Rb3Na3O5_relaxed.cif,-1.2551907,K2Rb3Na3O5,3.076923076923077,1.5913969896597844
CrystalFlow-gen,formula_K5NiBiO7_relaxed.cif,0.99991226,-0.5700774283018157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5NiBiO7_relaxed.cif,-1.4757109,K5NiBiO7,2.2857142857142856,1.3850513878332371
CrystalFlow-gen,formula_La2(ZnGe)3_relaxed.cif,-0.0018066317,-0.5823792444609449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2(ZnGe)3_relaxed.cif,-0.57093024,La2(ZnGe)3,5.125,4.428247395979588
CrystalFlow-gen,formula_La3Ga8Ni3_relaxed.cif,-0.0018217117,-9.07123821010281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Ga8Ni3_relaxed.cif,-0.6073632,La3Ga8Ni3,6.285714285714286,1.9430672155336348
CrystalFlow-gen,formula_K5Sm3GaS11_relaxed.cif,1.0003078,-0.8070707713440359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Sm3GaS11_relaxed.cif,-1.6895134,K5Sm3GaS11,3.3,2.0999999999999996
CrystalFlow-gen,formula_LaVO4_relaxed.cif,1.0002495,-0.7017946428330611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaVO4_relaxed.cif,-3.180077,LaVO4,2.6666666666666665,2.6246692913372702
CrystalFlow-gen,formula_La3Bi_relaxed.cif,-0.0016820692,-4.9051957380022454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Bi_relaxed.cif,-0.564517,La3Bi,12.0,0.0
CrystalFlow-gen,formula_KSrGdReO6_relaxed.cif,0.0008497946,-0.1357768952453335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSrGdReO6_relaxed.cif,-2.8545055,KSrGdReO6,3.0,2.449489742783178
CrystalFlow-gen,formula_K2RbI7_relaxed.cif,0.9981754,-0.2266148984649581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbI7_relaxed.cif,-1.0570183,K2RbI7,2.5,1.2041594578792296
CrystalFlow-gen,formula_K4SnSeS3_relaxed.cif,1.0010635,-0.089864242820597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4SnSeS3_relaxed.cif,-1.2655562,K4SnSeS3,2.611111111111111,1.4958791130929177
CrystalFlow-gen,formula_La(NiSb2)2_relaxed.cif,-0.0005994402,-0.0243581201401974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(NiSb2)2_relaxed.cif,-0.6266233,La(NiSb2)2,4.142857142857143,2.899683304312063
CrystalFlow-gen,formula_LaH2(OF)2_relaxed.cif,0.99907243,-0.9347988450525022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaH2(OF)2_relaxed.cif,-2.699614,LaH2(OF)2,2.357142857142857,2.43800688083943
CrystalFlow-gen,formula_K4H3C3O8_relaxed.cif,0.9999143,-1.1913731293500835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4H3C3O8_relaxed.cif,-1.8085551,K4H3C3O8,1.9444444444444444,1.4709113660970805
CrystalFlow-gen,formula_K5Hg3_relaxed.cif,-0.0032322556,-0.0034569475723808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Hg3_relaxed.cif,-0.250972,K5Hg3,2.875,0.9270248108869579
CrystalFlow-gen,formula_K4HSe2N5_relaxed.cif,1.0002216,-0.0411509971774648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4HSe2N5_relaxed.cif,-0.33739322,K4HSe2N5,2.5,1.7559422921421233
CrystalFlow-gen,formula_K2Sr2Ni5Sb_relaxed.cif,0.0021785498,-0.0289251321127142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Sr2Ni5Sb_relaxed.cif,0.17624304,K2Sr2Ni5Sb,3.1,0.9433981132056605
CrystalFlow-gen,formula_LaSc(IF)2_relaxed.cif,0.9995947,-0.8423945049681695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSc(IF)2_relaxed.cif,-2.5859008,LaSc(IF)2,2.3333333333333335,1.1055415967851334
CrystalFlow-gen,formula_K5Pd3O8_relaxed.cif,0.99806345,-0.0482187369902691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Pd3O8_relaxed.cif,-1.2307235,K5Pd3O8,2.8125,1.2854352375751958
CrystalFlow-gen,formula_KCl_relaxed.cif,1.0011504,-8.87337112496408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCl_relaxed.cif,-2.235495,KCl,6.0,0.0
CrystalFlow-gen,formula_K3Mn4OF10_relaxed.cif,1.0001028,-0.5274667040313568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Mn4OF10_relaxed.cif,-2.8771033,K3Mn4OF10,2.8333333333333335,1.6072751268321592
CrystalFlow-gen,formula_Li11Ge7_relaxed.cif,-0.0007464364,-9.163078675824928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li11Ge7_relaxed.cif,-0.31350482,Li11Ge7,5.777777777777778,1.4740554623801778
CrystalFlow-gen,formula_K5Al(Te2S)2_relaxed.cif,1.0009227,-0.1775160917341646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Al(Te2S)2_relaxed.cif,-1.1768842,K5Al(Te2S)2,2.0,1.224744871391589
CrystalFlow-gen,formula_LaNdIr6_relaxed.cif,-0.00016317517,-0.5965305059457683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaNdIr6_relaxed.cif,-0.5382463,LaNdIr6,6.375,1.3169567191065923
CrystalFlow-gen,formula_K6IrSe5_relaxed.cif,0.9982991,-0.0572629449941225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K6IrSe5_relaxed.cif,-1.0968257,K6IrSe5,3.5833333333333335,2.0190069065976197
CrystalFlow-gen,formula_La2Pm3MgS8_relaxed.cif,1.0008019,-0.0810655491035271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Pm3MgS8_relaxed.cif,-2.2664928,La2Pm3MgS8,3.7142857142857144,1.78999486944881
CrystalFlow-gen,formula_Li2CdAg_relaxed.cif,-0.0020784177,-8.699189502475663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CdAg_relaxed.cif,-0.2277391,Li2CdAg,12.0,0.0
CrystalFlow-gen,formula_K4CoP8Cl_relaxed.cif,0.99926114,-0.047379066840294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4CoP8Cl_relaxed.cif,-0.74867487,K4CoP8Cl,3.142857142857143,1.456862718169367
CrystalFlow-gen,formula_Li2Co3O6F5_relaxed.cif,1.0018309,-0.1288034088165471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Co3O6F5_relaxed.cif,-1.6370493,Li2Co3O6F5,2.25,1.1989578808281798
CrystalFlow-gen,formula_Li(Ge5Mo)2_relaxed.cif,0.00035762042,-0.8717888314182085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li(Ge5Mo)2_relaxed.cif,-0.087016806,Li(Ge5Mo)2,4.615384615384615,1.4955555457864294
CrystalFlow-gen,formula_LaNiBi_relaxed.cif,0.000366956,-5.4271422714575694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaNiBi_relaxed.cif,-0.61850977,LaNiBi,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_KInCl3_relaxed.cif,1.0008099,-0.3032212550971315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KInCl3_relaxed.cif,-1.7866585,KInCl3,2.2,1.8867962264113207
CrystalFlow-gen,formula_LaU6H(SO3)3_relaxed.cif,-0.00053134933,-0.0416667113063039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaU6H(SO3)3_relaxed.cif,-2.9413567,LaU6H(SO3)3,2.95,1.3592277219068185
CrystalFlow-gen,formula_KTh3TlCuO6_relaxed.cif,0.9986526,-0.239213853208299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTh3TlCuO6_relaxed.cif,-2.9801557,KTh3TlCuO6,2.5,1.1902380714238083
CrystalFlow-gen,formula_La4Mn3O13_relaxed.cif,1.0003145,-0.1010053996715071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4Mn3O13_relaxed.cif,-2.5028436,La4Mn3O13,2.5,1.5968719422671311
CrystalFlow-gen,formula_LaPrAl6_relaxed.cif,0.0002085939,-0.0329111941174995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPrAl6_relaxed.cif,-0.4513746,LaPrAl6,7.5,2.598076211353316
CrystalFlow-gen,formula_K2NaYI6_relaxed.cif,0.9996451,-0.2100775367248689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaYI6_relaxed.cif,-1.6069227,K2NaYI6,3.2,1.98997487421324
CrystalFlow-gen,formula_KLaTeO5_relaxed.cif,0.9995172,-4.248172078977473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLaTeO5_relaxed.cif,-2.4156964,KLaTeO5,3.0,2.345207879911715
CrystalFlow-gen,formula_KRb4Bi3_relaxed.cif,-0.002927065,-0.2631228115133127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb4Bi3_relaxed.cif,-0.3671173,KRb4Bi3,4.0,1.9364916731037085
CrystalFlow-gen,formula_La3ZnS6_relaxed.cif,0.9981656,-0.7385978952557258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3ZnS6_relaxed.cif,-2.1265464,La3ZnS6,3.35,1.904599695474091
CrystalFlow-gen,formula_KC2O_relaxed.cif,0.9985684,-0.5813654822615504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KC2O_relaxed.cif,-0.5215545,KC2O,1.75,0.924211375534118
CrystalFlow-gen,formula_K3PdF6_relaxed.cif,1.0014719,-0.7880483431066537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3PdF6_relaxed.cif,-2.5837283,K3PdF6,2.4,1.8
CrystalFlow-gen,formula_LaAg2_relaxed.cif,4.3150038e-05,-5.122783234359647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAg2_relaxed.cif,-0.2795762,LaAg2,9.333333333333334,0.4714045207910317
CrystalFlow-gen,formula_K2CuSCl6_relaxed.cif,1.0004656,-0.1409560438358056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CuSCl6_relaxed.cif,-1.3802736,K2CuSCl6,2.3,2.1931712199461306
CrystalFlow-gen,formula_K2CuPdF13_relaxed.cif,1.0004444,-0.0794894971407923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CuPdF13_relaxed.cif,-1.8572748,K2CuPdF13,2.2941176470588234,2.320362696860708
CrystalFlow-gen,formula_KLi2Sn5_relaxed.cif,0.0016429648,-0.4866760972288889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLi2Sn5_relaxed.cif,-0.26067606,KLi2Sn5,8.125,1.899835519196333
CrystalFlow-gen,formula_KScAgF7_relaxed.cif,1.0005764,-0.2540784361421973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KScAgF7_relaxed.cif,-2.8494382,KScAgF7,3.0,1.8973665961010275
CrystalFlow-gen,formula_K4As4Se2S_relaxed.cif,0.99952924,-0.0804124404889461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4As4Se2S_relaxed.cif,-0.7822503,K4As4Se2S,2.727272727272727,1.2856486930664501
CrystalFlow-gen,formula_KSrMg3H13_relaxed.cif,0.9987756,-0.1961280455728186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSrMg3H13_relaxed.cif,-0.34111303,KSrMg3H13,2.7777777777777777,2.593915006650834
CrystalFlow-gen,formula_LaCo(OF2)2_relaxed.cif,1.0007854,-1.17153703767461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCo(OF2)2_relaxed.cif,-2.7246706,LaCo(OF2)2,2.5,2.1213203435596424
CrystalFlow-gen,formula_La(NiGe)2_relaxed.cif,-0.00056602433,-0.0981364660262647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(NiGe)2_relaxed.cif,-0.6221037,La(NiGe)2,6.8,2.638181191654584
CrystalFlow-gen,formula_KNa2CoF6_relaxed.cif,0.999501,-0.0765895671165864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa2CoF6_relaxed.cif,-2.7041903,KNa2CoF6,3.0,2.449489742783178
CrystalFlow-gen,formula_La2Pd2SeN3_relaxed.cif,-0.0010093004,-1.5169624081989688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Pd2SeN3_relaxed.cif,-0.9833722,La2Pd2SeN3,2.125,1.0532687216470449
CrystalFlow-gen,formula_Li2Co5O4F7_relaxed.cif,1.0004954,-0.0895137509695459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Co5O4F7_relaxed.cif,-1.9962295,Li2Co5O4F7,2.888888888888889,1.1493422703098446
CrystalFlow-gen,formula_KScSn_relaxed.cif,0.00012634322,-2.549158493675849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KScSn_relaxed.cif,-0.29489315,KScSn,7.166666666666667,2.7938424357067015
CrystalFlow-gen,formula_KNa6Co2ICl10_relaxed.cif,1.0002269,-0.0715735410384889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa6Co2ICl10_relaxed.cif,-1.6927253,KNa6Co2ICl10,3.0,1.224744871391589
CrystalFlow-gen,formula_KRb2YF6_relaxed.cif,0.9999361,-1.2145045358534623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2YF6_relaxed.cif,-3.618859,KRb2YF6,2.8,2.227105745132009
CrystalFlow-gen,formula_LaAl6(InC2)2_relaxed.cif,0.017790418,-3.4191886009547443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAl6(InC2)2_relaxed.cif,0.19941571,LaAl6(InC2)2,2.6153846153846154,1.5461347109416754
CrystalFlow-gen,formula_K2SnGe(Sb3S)2_relaxed.cif,0.9985757,-1.5169121364015197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SnGe(Sb3S)2_relaxed.cif,-0.5221426,K2SnGe(Sb3S)2,2.5,0.7637626158259734
CrystalFlow-gen,formula_La3Cu(AsO)2_relaxed.cif,0.00040520355,-0.0870763831928485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Cu(AsO)2_relaxed.cif,-2.056028,La3Cu(AsO)2,2.125,0.5994789404140899
CrystalFlow-gen,formula_La7Sb11_relaxed.cif,-0.0009853654,-2.5761896779694343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La7Sb11_relaxed.cif,-1.1202503,La7Sb11,5.222222222222222,2.096440251568134
CrystalFlow-gen,formula_KRbHg4(WO6)2_relaxed.cif,0.9992503,-0.1357689353085913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRbHg4(WO6)2_relaxed.cif,-1.513071,KRbHg4(WO6)2,2.25,1.4097872179871684
CrystalFlow-gen,formula_KInSn2Pb3S13_relaxed.cif,1.0010145,-0.1104270265126353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KInSn2Pb3S13_relaxed.cif,-0.85057104,KInSn2Pb3S13,2.2,1.2083045973594573
CrystalFlow-gen,formula_K5Cr2CoO8_relaxed.cif,0.9991784,-0.2951057531056823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Cr2CoO8_relaxed.cif,-1.7738287,K5Cr2CoO8,2.375,1.165922381636102
CrystalFlow-gen,formula_K2Rb2Cr3O8F_relaxed.cif,0.99888194,-0.4423345971730797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Rb2Cr3O8F_relaxed.cif,-2.1510618,K2Rb2Cr3O8F,2.5,1.541103500742244
CrystalFlow-gen,formula_La2Y3O6_relaxed.cif,0.9996165,-0.058523572069352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Y3O6_relaxed.cif,-3.5955598,La2Y3O6,3.5454545454545454,0.8907235428302466
CrystalFlow-gen,formula_KCeZr3F13_relaxed.cif,1.0020474,-0.1774704862087094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCeZr3F13_relaxed.cif,-3.9529667,KCeZr3F13,3.0,2.211083193570267
CrystalFlow-gen,formula_La(CoGe2)2_relaxed.cif,-7.403642e-05,-0.0540380505390325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(CoGe2)2_relaxed.cif,-0.4685532,La(CoGe2)2,5.428571428571429,3.1102201510110343
CrystalFlow-gen,formula_K4Zr3InS8_relaxed.cif,1.0004956,-0.143178250217384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Zr3InS8_relaxed.cif,-1.7330679,K4Zr3InS8,3.0,1.5811388300841898
CrystalFlow-gen,formula_La2ZrNiO6_relaxed.cif,0.001541391,-3.4070182176643296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2ZrNiO6_relaxed.cif,-3.2242768,La2ZrNiO6,3.0,1.61245154965971
CrystalFlow-gen,formula_La2CuSn2Ge_relaxed.cif,0.0004671216,-0.1828873496238168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2CuSn2Ge_relaxed.cif,-0.6882055,La2CuSn2Ge,3.0,1.5275252316519468
CrystalFlow-gen,formula_K3Rb2Bi3_relaxed.cif,-0.0025989078,-0.033006023128911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Rb2Bi3_relaxed.cif,-0.39926583,K3Rb2Bi3,4.875,3.018174116912409
CrystalFlow-gen,formula_La4SnPd5_relaxed.cif,-0.0002670586,-0.0342774701527515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4SnPd5_relaxed.cif,-0.8938029,La4SnPd5,5.4,1.2806248474865698
CrystalFlow-gen,formula_LaDyTl2_relaxed.cif,-0.0007437393,-5.992769804871091e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaDyTl2_relaxed.cif,-0.371099,LaDyTl2,8.0,0.0
CrystalFlow-gen,formula_K2ZnFeCu2Se3_relaxed.cif,0.00016530603,-0.3021212551164277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2ZnFeCu2Se3_relaxed.cif,-0.6150609,K2ZnFeCu2Se3,4.666666666666667,1.7638342073763937
CrystalFlow-gen,formula_KTlCd2P7H_relaxed.cif,0.99974537,-0.0991482101392342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTlCd2P7H_relaxed.cif,-0.16089831,KTlCd2P7H,2.0833333333333335,0.9537935951882996
CrystalFlow-gen,formula_K2Mn3Si4O11_relaxed.cif,1.000153,-0.2303357366158383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Mn3Si4O11_relaxed.cif,-2.5173023,K2Mn3Si4O11,2.25,1.3369741957120937
CrystalFlow-gen,formula_K2Ti2Sb3IrO12_relaxed.cif,0.99807143,-1.0691991576169513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Ti2Sb3IrO12_relaxed.cif,-2.1419032,K2Ti2Sb3IrO12,2.3,1.0535653752852738
CrystalFlow-gen,formula_KPt2O3_relaxed.cif,0.99838424,-0.0100710033228195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KPt2O3_relaxed.cif,-1.1478516,KPt2O3,2.7777777777777777,0.7856742013183862
CrystalFlow-gen,formula_K5Sb3_relaxed.cif,0.0008306019,-0.0512590636739616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Sb3_relaxed.cif,-0.4735925,K5Sb3,3.375,1.996089927833914
CrystalFlow-gen,formula_KBiTe2_relaxed.cif,0.9979104,-0.6433339837185101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KBiTe2_relaxed.cif,-0.75568604,KBiTe2,4.5,1.5
CrystalFlow-gen,formula_K3YHg5_relaxed.cif,-0.0018402599,-0.013751001769934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3YHg5_relaxed.cif,-0.34078148,K3YHg5,5.111111111111111,1.286204100310025
CrystalFlow-gen,formula_K2SbTe2F5_relaxed.cif,1.0017877,-2.3446100974401167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SbTe2F5_relaxed.cif,-2.3395457,K2SbTe2F5,1.9,1.2206555615733703
CrystalFlow-gen,formula_Li11VS8_relaxed.cif,0.9978446,-0.1390760324668497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li11VS8_relaxed.cif,-1.4340808,Li11VS8,3.55,1.6874537030686205
CrystalFlow-gen,formula_LaGeMoRhC_relaxed.cif,0.0005672425,-0.3088577248272333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaGeMoRhC_relaxed.cif,-0.43146846,LaGeMoRhC,2.8,1.32664991614216
CrystalFlow-gen,formula_La2B3O5_relaxed.cif,1.0001943,-0.2576179058464528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2B3O5_relaxed.cif,-2.8200996,La2B3O5,2.5,1.6278820596099706
CrystalFlow-gen,formula_KNpO3_relaxed.cif,0.0065129623,-1.3583326570565544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNpO3_relaxed.cif,-3.1273067,KNpO3,4.8,3.919183588453085
CrystalFlow-gen,formula_K2SiSbTe_relaxed.cif,0.99854124,-1.839127202231567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SiSbTe_relaxed.cif,-0.62029743,K2SiSbTe,4.2,3.655133376499413
CrystalFlow-gen,formula_KNa(Bi2Au)2_relaxed.cif,-0.0015200451,-0.0867031283863346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa(Bi2Au)2_relaxed.cif,-0.2947454,KNa(Bi2Au)2,4.0,2.7838821814150108
CrystalFlow-gen,formula_KLaScWO6_relaxed.cif,0.9999577,-0.1231696515674081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLaScWO6_relaxed.cif,-3.1046388,KLaScWO6,3.5,2.0615528128088303
CrystalFlow-gen,formula_La2Ni2Sn3_relaxed.cif,7.299706e-05,-0.4365600639877885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Ni2Sn3_relaxed.cif,-0.6126207,La2Ni2Sn3,4.928571428571429,2.603960876222598
CrystalFlow-gen,formula_La2InGa_relaxed.cif,-0.00031343102,-3.4741327106283585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2InGa_relaxed.cif,-0.53274596,La2InGa,8.0,0.0
CrystalFlow-gen,formula_LaB7Ir8_relaxed.cif,-0.00026090443,-0.8289678725567667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaB7Ir8_relaxed.cif,-0.39291096,LaB7Ir8,3.25,2.1937410968480306
CrystalFlow-gen,formula_KY2Al5(FeCu)2_relaxed.cif,0.00012491271,-0.0791123333580971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KY2Al5(FeCu)2_relaxed.cif,-0.29069674,KY2Al5(FeCu)2,5.25,2.0463381929681126
CrystalFlow-gen,formula_KRb2LaCl6_relaxed.cif,1.0011755,-0.1114132852475681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2LaCl6_relaxed.cif,-2.5498934,KRb2LaCl6,2.9,2.3430749027719964
CrystalFlow-gen,formula_LaPb2S3O2_relaxed.cif,0.99879646,-0.990936081705315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPb2S3O2_relaxed.cif,-1.5246191,LaPb2S3O2,2.375,1.1110243021644486
CrystalFlow-gen,formula_KLi2AsF6_relaxed.cif,1.0003905,-0.7552615474255007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLi2AsF6_relaxed.cif,-2.8787644,KLi2AsF6,2.7,1.3453624047073711
CrystalFlow-gen,formula_Li2Cr2GaO8_relaxed.cif,0.99846506,-0.3037025683465085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cr2GaO8_relaxed.cif,-1.7272097,Li2Cr2GaO8,3.230769230769231,1.7608497141937842
CrystalFlow-gen,formula_LaGa5Ge2_relaxed.cif,-0.00017183647,-0.8086126248962063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaGa5Ge2_relaxed.cif,-0.32639262,LaGa5Ge2,6.625,3.998046397929869
CrystalFlow-gen,formula_LaSc2Si3_relaxed.cif,-0.00028655678,-0.0877435449442621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSc2Si3_relaxed.cif,-0.7834568,LaSc2Si3,5.333333333333333,1.247219128924647
CrystalFlow-gen,formula_KRbScTlCl6_relaxed.cif,1.0002038,-0.4480917509561493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRbScTlCl6_relaxed.cif,-2.2736876,KRbScTlCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_LaCu(TeO4)2_relaxed.cif,1.0009757,-0.6604124977136412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCu(TeO4)2_relaxed.cif,-1.9359987,LaCu(TeO4)2,2.5,1.6072751268321592
CrystalFlow-gen,formula_KRbO2_relaxed.cif,-0.003159836,-0.0760466216580291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRbO2_relaxed.cif,-1.1917253,KRbO2,3.0,2.0
CrystalFlow-gen,formula_La4Y2RhI7Br2_relaxed.cif,0.00089596957,-0.1245113368504621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4Y2RhI7Br2_relaxed.cif,-1.5765579,La4Y2RhI7Br2,2.8125,1.184205957593526
CrystalFlow-gen,formula_Kr_relaxed.cif,0.999666,-0.022908614049369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Kr_relaxed.cif,0.26377922,Kr,4.0,0.0
CrystalFlow-gen,formula_La3CeSi5Pt_relaxed.cif,0.00016872957,-1.0463000996405172e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3CeSi5Pt_relaxed.cif,-0.8924202,La3CeSi5Pt,5.2,4.019950248448357
CrystalFlow-gen,formula_La2Fe3MoN4_relaxed.cif,-0.0011642165,-0.1298174527434703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Fe3MoN4_relaxed.cif,-0.8228278,La2Fe3MoN4,3.0,0.8944271909999159
CrystalFlow-gen,formula_K2Cl3_relaxed.cif,1.0017025,-0.2915013642911669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Cl3_relaxed.cif,-1.9409598,K2Cl3,3.0,1.3416407864998738
CrystalFlow-gen,formula_KAs2H5O8_relaxed.cif,1.0001906,-0.713975371542486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KAs2H5O8_relaxed.cif,-1.5990396,KAs2H5O8,1.6875,0.9164298936634487
CrystalFlow-gen,formula_K4Ge5Au7_relaxed.cif,-0.00020110235,-0.0140894428141048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Ge5Au7_relaxed.cif,-0.249801,K4Ge5Au7,3.875,1.6909686573085854
CrystalFlow-gen,formula_KNO2_relaxed.cif,0.9999889,-1.3310160650692155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNO2_relaxed.cif,-1.3695767,KNO2,2.75,2.48746859276655
CrystalFlow-gen,formula_KNb2Al2(GaO4)3_relaxed.cif,1.0007116,-1.2902620656886847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNb2Al2(GaO4)3_relaxed.cif,-2.7318442,KNb2Al2(GaO4)3,2.6,1.019803902718557
CrystalFlow-gen,formula_KTiCrOsWO7_relaxed.cif,1.0080363,-0.0712248626561339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTiCrOsWO7_relaxed.cif,-2.0788062,KTiCrOsWO7,2.75,1.0897247358851685
CrystalFlow-gen,formula_KMg3S4_relaxed.cif,1.000792,-0.1120395721868845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KMg3S4_relaxed.cif,-1.5372314,KMg3S4,3.5,0.5
CrystalFlow-gen,formula_LaCr3O10_relaxed.cif,0.07793376,-0.6319156771519182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCr3O10_relaxed.cif,-1.843477,LaCr3O10,1.7857142857142858,1.0126747770541304
CrystalFlow-gen,formula_La3FeO6_relaxed.cif,0.9989166,-1.132997095517653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3FeO6_relaxed.cif,-3.324703,La3FeO6,3.0,2.449489742783178
CrystalFlow-gen,formula_LaCeGaAg_relaxed.cif,-0.00032763183,-0.8752130545255883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCeGaAg_relaxed.cif,-0.37044278,LaCeGaAg,8.0,0.0
CrystalFlow-gen,formula_La2VAu15_relaxed.cif,0.00097385794,-0.3961729288039033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2VAu15_relaxed.cif,-0.34490192,La2VAu15,7.722222222222222,1.145307118227128
CrystalFlow-gen,formula_La2CdAg_relaxed.cif,-1.501292e-06,-6.890730488787256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2CdAg_relaxed.cif,-0.28354266,La2CdAg,8.0,0.0
CrystalFlow-gen,formula_LaYbY11Ni3_relaxed.cif,-0.00069494545,-0.6124588176556336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaYbY11Ni3_relaxed.cif,-0.16049181,LaYbY11Ni3,2.5625,1.8016919131749467
CrystalFlow-gen,formula_La3In5Ni4_relaxed.cif,-0.00067198277,-0.7599374378004029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3In5Ni4_relaxed.cif,-0.41695946,La3In5Ni4,2.9166666666666665,1.3202482931462383
CrystalFlow-gen,formula_KNaNd2(PS3)2_relaxed.cif,0.9998143,-4.164150335732505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaNd2(PS3)2_relaxed.cif,-1.5580592,KNaNd2(PS3)2,3.3333333333333335,2.321398046197353
CrystalFlow-gen,formula_K3Rb5In3As5Br4_relaxed.cif,0.9969616,-0.0166384330865985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Rb5In3As5Br4_relaxed.cif,-1.0592989,K3Rb5In3As5Br4,3.3,1.4866068747318506
CrystalFlow-gen,formula_La10ScSn2Ge3_relaxed.cif,-0.0002759993,-0.0180611954930574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La10ScSn2Ge3_relaxed.cif,-0.58816737,La10ScSn2Ge3,4.0625,1.8529958850466992
CrystalFlow-gen,formula_K2NaHg3(SO6)2_relaxed.cif,0.99629736,-0.2145973486898483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaHg3(SO6)2_relaxed.cif,-1.1811119,K2NaHg3(SO6)2,1.6,1.0198039027185568
CrystalFlow-gen,formula_La2Lu3O8_relaxed.cif,0.99914,-0.246912609342034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Lu3O8_relaxed.cif,-3.8114598,La2Lu3O8,3.6923076923076925,1.635407048113023
CrystalFlow-gen,formula_K2NaYb_relaxed.cif,-0.0041748583,-0.565561136153853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaYb_relaxed.cif,-0.073975,K2NaYb,8.0,0.0
CrystalFlow-gen,formula_La3Ge3Os4_relaxed.cif,-9.585172e-05,-0.069337190119836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Ge3Os4_relaxed.cif,-0.41291565,La3Ge3Os4,4.9,0.9433981132056604
CrystalFlow-gen,formula_La2CdCuO5_relaxed.cif,0.99970865,-0.080961673616786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2CdCuO5_relaxed.cif,-2.6300488,La2CdCuO5,3.0555555555555554,1.64898023107287
CrystalFlow-gen,formula_K2NaSiF6_relaxed.cif,1.0005711,-1.3596714359640567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaSiF6_relaxed.cif,-3.169764,K2NaSiF6,2.4,1.7435595774162693
CrystalFlow-gen,formula_La4Sb5_relaxed.cif,-0.00042175874,-0.0250855947238914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4Sb5_relaxed.cif,-1.2348546,La4Sb5,5.777777777777778,0.8534606386520677
CrystalFlow-gen,formula_KSiS3_relaxed.cif,1.0007282,-0.7361994694852911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSiS3_relaxed.cif,-1.1877815,KSiS3,2.7,1.6155494421403513
CrystalFlow-gen,formula_KNaY2Hf2(NF5)2_relaxed.cif,1.0011122,-0.3763842729512849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaY2Hf2(NF5)2_relaxed.cif,-3.5614483,KNaY2Hf2(NF5)2,2.5,1.7716909687891083
CrystalFlow-gen,formula_La2FeSi2_relaxed.cif,0.00041094795,-0.0143041076822064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2FeSi2_relaxed.cif,-0.6000136,La2FeSi2,5.6,4.454211490264018
CrystalFlow-gen,formula_KCdHg6_relaxed.cif,-0.0032705143,-6.691001704933308e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCdHg6_relaxed.cif,-0.14731023,KCdHg6,8.875,1.165922381636102
CrystalFlow-gen,formula_K2HoF7_relaxed.cif,0.9998323,-0.353015751326645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2HoF7_relaxed.cif,-3.1852458,K2HoF7,2.1,1.6401219466856727
CrystalFlow-gen,formula_KRbYV3O6_relaxed.cif,0.9977646,-2.57732754694066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRbYV3O6_relaxed.cif,-2.3119566,KRbYV3O6,2.5,1.2583057392117916
CrystalFlow-gen,formula_La(SiPt)2_relaxed.cif,0.00016568974,-0.1379011679249279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(SiPt)2_relaxed.cif,-0.94029903,La(SiPt)2,3.8,1.469693845669907
CrystalFlow-gen,formula_KTbO2_relaxed.cif,0.00150894,-0.8561004173215879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTbO2_relaxed.cif,-2.8926365,KTbO2,2.0,1.0
CrystalFlow-gen,formula_LaAuI_relaxed.cif,0.0077677965,-0.5550752695360344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAuI_relaxed.cif,-1.2524345,LaAuI,4.333333333333333,1.247219128924647
CrystalFlow-gen,formula_K2CaSnAsO2_relaxed.cif,1.0000405,-2.910693741573434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CaSnAsO2_relaxed.cif,-1.6830792,K2CaSnAsO2,1.8571428571428572,0.6388765649999398
CrystalFlow-gen,formula_KRbLiLaCl6_relaxed.cif,1.0008337,-0.2654677302823476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRbLiLaCl6_relaxed.cif,-2.488355,KRbLiLaCl6,2.6,2.0099751242241783
CrystalFlow-gen,formula_K2IClO_relaxed.cif,1.0003908,-0.0802748655066768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2IClO_relaxed.cif,-1.7010747,K2IClO,2.2,1.9390719429665317
CrystalFlow-gen,formula_LaCu3As3F_relaxed.cif,0.0030060522,-0.2909290748787538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCu3As3F_relaxed.cif,-0.9611677,LaCu3As3F,4.125,1.5360257159305635
CrystalFlow-gen,formula_La5V3(CoSb5)2_relaxed.cif,-0.00046714395,-0.0144118639354797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5V3(CoSb5)2_relaxed.cif,-0.73846674,La5V3(CoSb5)2,2.7,1.5842979517754863
CrystalFlow-gen,formula_LaY2N5_relaxed.cif,0.004924752,-1.3612882468272478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaY2N5_relaxed.cif,-1.2543224,LaY2N5,2.25,1.299038105676658
CrystalFlow-gen,formula_K2SnSe3_relaxed.cif,0.99893343,-0.2423365155897383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SnSe3_relaxed.cif,-0.99269843,K2SnSe3,2.8333333333333335,1.5723301886761005
CrystalFlow-gen,formula_K2PmEuLu2(FeO6)2_relaxed.cif,0.0059379265,-0.043139476187854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2PmEuLu2(FeO6)2_relaxed.cif,-2.5791233,K2PmEuLu2(FeO6)2,2.95,1.9358460682605938
CrystalFlow-gen,formula_K2RbBiCl6_relaxed.cif,1.0009557,-0.1274285113211334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbBiCl6_relaxed.cif,-1.9594252,K2RbBiCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_K2Li2AgAuS4_relaxed.cif,0.9972373,-0.0711552800526435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Li2AgAuS4_relaxed.cif,-1.0362197,K2Li2AgAuS4,3.5,0.6708203932499369
CrystalFlow-gen,formula_KLi2NO_relaxed.cif,-0.0012511536,-0.1792627490689946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLi2NO_relaxed.cif,-0.9262389,KLi2NO,4.0,2.6832815729997477
CrystalFlow-gen,formula_KLi(H4O3)2_relaxed.cif,1.0005782,-0.6206880227281997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLi(H4O3)2_relaxed.cif,-1.406599,KLi(H4O3)2,1.875,1.7633419974582356
CrystalFlow-gen,formula_LaSe_relaxed.cif,-0.000313323,-8.469658110161733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSe_relaxed.cif,-2.1541197,LaSe,6.0,0.0
CrystalFlow-gen,formula_K2CuBiCl6_relaxed.cif,1.0006284,-0.1681651743270341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CuBiCl6_relaxed.cif,-1.6508303,K2CuBiCl6,2.6,2.0591260281974
CrystalFlow-gen,formula_La4Sn9Au_relaxed.cif,0.00062378496,-0.0427200889683756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4Sn9Au_relaxed.cif,-0.6455336,La4Sn9Au,8.0,3.251373336211726
CrystalFlow-gen,formula_KNaO_relaxed.cif,0.99826896,-0.1451817889331542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaO_relaxed.cif,-1.3639864,KNaO,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_K2Er3Se7_relaxed.cif,1.0001186,-0.1098831723135341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Er3Se7_relaxed.cif,-1.7790561,K2Er3Se7,3.25,1.479019945774904
CrystalFlow-gen,formula_La7Bi3(ClO)5_relaxed.cif,0.007864427,-1.068264854562183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La7Bi3(ClO)5_relaxed.cif,-2.6818101,La7Bi3(ClO)5,2.7,0.9539392014169458
CrystalFlow-gen,formula_K5C4O7F2_relaxed.cif,1.0001076,-0.090859153665173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5C4O7F2_relaxed.cif,-1.852651,K5C4O7F2,2.0,1.3333333333333333
CrystalFlow-gen,formula_LaZn2Pt5_relaxed.cif,-0.00082642585,-0.8183908479094897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaZn2Pt5_relaxed.cif,-0.6715208,LaZn2Pt5,6.75,1.5612494995995996
CrystalFlow-gen,formula_K2LiMoF6_relaxed.cif,0.9997059,-0.6037723439046474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2LiMoF6_relaxed.cif,-3.0192726,K2LiMoF6,4.0,2.5298221281347035
CrystalFlow-gen,formula_La3Mn2(CoBr2)4_relaxed.cif,0.9910728,-0.1080650189077528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Mn2(CoBr2)4_relaxed.cif,-1.1748637,La3Mn2(CoBr2)4,2.588235294117647,1.5740103717952532
CrystalFlow-gen,formula_LaV2Cu3S8_relaxed.cif,0.0054616407,-0.047816440106615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaV2Cu3S8_relaxed.cif,-1.1945137,LaV2Cu3S8,3.357142857142857,1.2876968840942817
CrystalFlow-gen,formula_K3MnCl5_relaxed.cif,0.99912775,-0.2046806616192009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3MnCl5_relaxed.cif,-1.9793187,K3MnCl5,2.6666666666666665,1.8856180831641267
CrystalFlow-gen,formula_K3AlF6_relaxed.cif,1.000876,-1.000329155524871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3AlF6_relaxed.cif,-3.4611683,K3AlF6,2.8,2.227105745132009
CrystalFlow-gen,formula_KAs_relaxed.cif,0.99709225,-0.0437934684789707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KAs_relaxed.cif,-0.49808818,KAs,3.0625,1.6758859597239903
CrystalFlow-gen,formula_K2EuCu(PbO3)2_relaxed.cif,-0.0027001612,-2.8276269926546456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2EuCu(PbO3)2_relaxed.cif,-1.7080406,K2EuCu(PbO3)2,2.25,1.3616778865306827
CrystalFlow-gen,formula_K4Au3_relaxed.cif,-0.0020850934,-0.6220507196579661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Au3_relaxed.cif,-0.3340581,K4Au3,3.142857142857143,0.989743318610787
CrystalFlow-gen,formula_La4NiSn3Ge_relaxed.cif,-1.7028302e-05,-0.4373494060370675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4NiSn3Ge_relaxed.cif,-0.71792805,La4NiSn3Ge,3.7777777777777777,2.484519974999766
CrystalFlow-gen,formula_La2MnAl3CuSnGe2_relaxed.cif,0.00034731627,-8.689337994924832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2MnAl3CuSnGe2_relaxed.cif,-0.48180068,La2MnAl3CuSnGe2,5.3,3.976179070414209
CrystalFlow-gen,formula_K4F5_relaxed.cif,0.99847186,-2.1070356064872e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4F5_relaxed.cif,-2.6520307,K4F5,4.888888888888889,1.594744454934147
CrystalFlow-gen,formula_La3Mg3Ni4_relaxed.cif,-0.00084298477,-1.5468091937542017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Mg3Ni4_relaxed.cif,-0.28553888,La3Mg3Ni4,3.6,1.4282856857085702
CrystalFlow-gen,formula_KLaO2_relaxed.cif,0.99895537,-0.2522347039682405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLaO2_relaxed.cif,-3.0316067,KLaO2,4.5,1.5
CrystalFlow-gen,formula_KSrMnCrO6_relaxed.cif,0.9969673,-0.295721105202241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSrMnCrO6_relaxed.cif,-1.9553076,KSrMnCrO6,2.5,1.3601470508735443
CrystalFlow-gen,formula_LaZr2TiO6_relaxed.cif,-6.8265945e-05,-0.0612574964837927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaZr2TiO6_relaxed.cif,-3.4124317,LaZr2TiO6,3.35,1.7109938632268673
CrystalFlow-gen,formula_LaSiNi_relaxed.cif,-0.0006631091,-8.713492968505686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSiNi_relaxed.cif,-0.78974235,LaSiNi,6.0,4.242640687119285
CrystalFlow-gen,formula_LaIn3SeS5_relaxed.cif,0.99841356,-1.116323928149956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaIn3SeS5_relaxed.cif,-1.2605317,LaIn3SeS5,2.9,1.445683229480096
CrystalFlow-gen,formula_Li2CdPb_relaxed.cif,-0.0026573613,-5.4143564362895336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CdPb_relaxed.cif,-0.27584025,Li2CdPb,8.0,0.0
CrystalFlow-gen,formula_K3VF6_relaxed.cif,0.004067648,-1.2800976231214056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3VF6_relaxed.cif,-3.190062,K3VF6,2.8,2.227105745132009
CrystalFlow-gen,formula_KSc3Cl6_relaxed.cif,0.9990792,-0.0463971266377923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSc3Cl6_relaxed.cif,-2.2691264,KSc3Cl6,3.5,1.6278820596099706
CrystalFlow-gen,formula_K3(As2Cl5)2_relaxed.cif,1.0008324,-0.2146592961678253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3(As2Cl5)2_relaxed.cif,-1.4192121,K3(As2Cl5)2,1.6470588235294117,0.903664205631601
CrystalFlow-gen,formula_KPSe2_relaxed.cif,0.998665,-0.2668414913121164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KPSe2_relaxed.cif,-0.7193438,KPSe2,2.875,2.2603926650031405
CrystalFlow-gen,formula_KRb2Y4ICl10_relaxed.cif,1.000311,-0.0142778151270535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2Y4ICl10_relaxed.cif,-2.3760579,KRb2Y4ICl10,2.888888888888889,1.3698697784375504
CrystalFlow-gen,formula_KLi2Cu4O7_relaxed.cif,0.013946116,-0.0848643886277116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLi2Cu4O7_relaxed.cif,-1.3061434,KLi2Cu4O7,3.4285714285714284,0.7284313590846836
CrystalFlow-gen,formula_KBaHo(CuO2)3_relaxed.cif,0.99927366,-0.2209593528150014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KBaHo(CuO2)3_relaxed.cif,-1.9980854,KBaHo(CuO2)3,2.6666666666666665,1.4337208778404378
CrystalFlow-gen,formula_LaPd3_relaxed.cif,-0.00091816485,-2.0002561156326584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPd3_relaxed.cif,-0.845737,LaPd3,12.0,0.0
CrystalFlow-gen,formula_K3CuCl6_relaxed.cif,1.0004355,-0.0559769939906165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3CuCl6_relaxed.cif,-1.736567,K3CuCl6,2.7,2.1
CrystalFlow-gen,formula_KRhO3_relaxed.cif,-0.0013122559,-1.6291081200610291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRhO3_relaxed.cif,-1.3669409,KRhO3,3.6,2.5768197453450257
CrystalFlow-gen,formula_La2Cd4MoO11_relaxed.cif,1.0001028,-0.3131043588831638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Cd4MoO11_relaxed.cif,-2.0647178,La2Cd4MoO11,2.5555555555555554,1.3833221775543036
CrystalFlow-gen,formula_KPaO2_relaxed.cif,0.0005354583,-1.325794740154883e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KPaO2_relaxed.cif,-2.7746317,KPaO2,4.5,1.5
CrystalFlow-gen,formula_K3AlTe5_relaxed.cif,1.0014999,-0.0490518791714779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3AlTe5_relaxed.cif,-0.86168873,K3AlTe5,3.6666666666666665,2.5385910352879693
CrystalFlow-gen,formula_K2OsNF4_relaxed.cif,0.9985044,-0.7263728420626564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2OsNF4_relaxed.cif,-2.1255853,K2OsNF4,1.875,1.5360257159305635
CrystalFlow-gen,formula_LaHo7(Te5Se)2_relaxed.cif,1.000451,-0.0219431300883597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaHo7(Te5Se)2_relaxed.cif,-1.742914,LaHo7(Te5Se)2,4.85,1.4239030865898143
CrystalFlow-gen,formula_LaFe2P11_relaxed.cif,0.0028976053,-0.0495756702135498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaFe2P11_relaxed.cif,-0.52620333,LaFe2P11,3.9285714285714284,1.751092953161609
CrystalFlow-gen,formula_Li2BeCo(NiO3)3_relaxed.cif,0.99975455,-0.0920042748420525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2BeCo(NiO3)3_relaxed.cif,-1.3200356,Li2BeCo(NiO3)3,3.125,1.5360257159305635
CrystalFlow-gen,formula_KCaMgF5_relaxed.cif,1.0010678,-2.100186805267361e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCaMgF5_relaxed.cif,-3.743782,KCaMgF5,2.875,1.964529205687714
CrystalFlow-gen,formula_K2Sm7Se11_relaxed.cif,0.99924266,-0.5869086494668896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Sm7Se11_relaxed.cif,-2.0376518,K2Sm7Se11,4.25,1.4097872179871684
CrystalFlow-gen,formula_LaMg2Bi_relaxed.cif,-0.00057093427,-0.364873668239054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaMg2Bi_relaxed.cif,-0.49269778,LaMg2Bi,12.0,0.0
CrystalFlow-gen,formula_Li(BePb)2_relaxed.cif,-0.0019942038,-1.1998597879146065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li(BePb)2_relaxed.cif,-0.005115658,Li(BePb)2,5.8,0.9797958971132712
CrystalFlow-gen,formula_La3CeZr2(CoO6)2_relaxed.cif,0.9993824,-0.1180499395573331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3CeZr2(CoO6)2_relaxed.cif,-3.217332,La3CeZr2(CoO6)2,2.95,1.4991664350564953
CrystalFlow-gen,formula_KTlBr3_relaxed.cif,0.997844,-0.0734472152298114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTlBr3_relaxed.cif,-1.4565382,KTlBr3,2.4,1.9595917942265426
CrystalFlow-gen,formula_La2FeCuO6_relaxed.cif,0.9133655,-2.1257773585708146e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2FeCuO6_relaxed.cif,-2.6510231,La2FeCuO6,2.8,1.5362291495737217
CrystalFlow-gen,formula_La2I_relaxed.cif,-0.00039468706,-2.8139575360654945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2I_relaxed.cif,-0.66748405,La2I,5.333333333333333,0.4714045207910317
CrystalFlow-gen,formula_La2B3Os5_relaxed.cif,-0.0015967973,-0.1861105614820453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2B3Os5_relaxed.cif,-0.30463883,La2B3Os5,5.2,3.9698866482558417
CrystalFlow-gen,formula_K3S4_relaxed.cif,0.9997976,-0.154345096582956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3S4_relaxed.cif,-1.1402389,K3S4,3.7142857142857144,3.1493439550069433
CrystalFlow-gen,formula_K2Na7S5_relaxed.cif,1.0001085,-0.0289282573426179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Na7S5_relaxed.cif,-1.2947387,K2Na7S5,4.142857142857143,1.5971914124998499
CrystalFlow-gen,formula_KBa(SO4)2_relaxed.cif,0.9999716,-2.661577192187676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KBa(SO4)2_relaxed.cif,-2.1686263,KBa(SO4)2,2.1666666666666665,1.9075871903766
CrystalFlow-gen,formula_La4YO7_relaxed.cif,0.9978571,-0.079802355005799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4YO7_relaxed.cif,-3.8406937,La4YO7,4.166666666666667,1.2801909579781012
CrystalFlow-gen,formula_La2TlHg_relaxed.cif,-0.0016744733,-7.624475564442857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2TlHg_relaxed.cif,-0.45154095,La2TlHg,8.0,0.0
CrystalFlow-gen,formula_Li2Co3(SiO4)3_relaxed.cif,0.9986025,-0.4620846522129194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Co3(SiO4)3_relaxed.cif,-2.1311345,Li2Co3(SiO4)3,2.3,1.268857754044952
CrystalFlow-gen,formula_K3FeF6_relaxed.cif,1.0005763,-1.3297999971123786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3FeF6_relaxed.cif,-2.97138,K3FeF6,2.8,2.227105745132009
CrystalFlow-gen,formula_K2O2_relaxed.cif,-0.0025594719,-0.2655833864648977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2O2_relaxed.cif,-1.1218826,K2O2,2.75,1.7853571071357126
CrystalFlow-gen,formula_KZnPd2F6_relaxed.cif,0.9987575,-2.065799945079787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KZnPd2F6_relaxed.cif,-2.0312276,KZnPd2F6,2.6,1.2
CrystalFlow-gen,formula_K6Ge3Te5_relaxed.cif,0.9989722,-0.0336844304675804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K6Ge3Te5_relaxed.cif,-0.8567898,K6Ge3Te5,3.2857142857142856,2.0152479970951265
CrystalFlow-gen,formula_K5Eu3Te10_relaxed.cif,0.9978192,-0.1596892119135738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Eu3Te10_relaxed.cif,-1.2761422,K5Eu3Te10,3.1666666666666665,1.8929694486000912
CrystalFlow-gen,formula_La2BiBO6_relaxed.cif,0.99935114,-0.3620821440367797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2BiBO6_relaxed.cif,-3.0890672,La2BiBO6,2.4,1.7435595774162693
CrystalFlow-gen,formula_K3TlCl6_relaxed.cif,1.0002306,-0.0923127473338678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3TlCl6_relaxed.cif,-1.8488017,K3TlCl6,2.8,2.227105745132009
CrystalFlow-gen,formula_K5Y2H(SeO)2_relaxed.cif,0.9985547,-0.5772137403592569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Y2H(SeO)2_relaxed.cif,-1.6563892,K5Y2H(SeO)2,1.8333333333333333,0.8975274678557508
CrystalFlow-gen,formula_LaAgCl3_relaxed.cif,0.99879193,-0.2305102345593077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAgCl3_relaxed.cif,-2.2095616,LaAgCl3,2.8,1.7204650534085253
CrystalFlow-gen,formula_Li2AgMo2Cl9_relaxed.cif,1.0003265,-0.1458700019044267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2AgMo2Cl9_relaxed.cif,-1.4138647,Li2AgMo2Cl9,2.9285714285714284,1.3343958351621004
CrystalFlow-gen,formula_KSmSe2_relaxed.cif,0.9986706,-8.839086774365397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSmSe2_relaxed.cif,-1.9019711,KSmSe2,4.5,1.5
CrystalFlow-gen,formula_La(ZnGe)2_relaxed.cif,-0.0017083287,-0.0339584942194154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(ZnGe)2_relaxed.cif,-0.47859356,La(ZnGe)2,6.8,4.621688003316537
CrystalFlow-gen,formula_KV5O8_relaxed.cif,0.9978143,-0.5110582001579995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KV5O8_relaxed.cif,-2.2916877,KV5O8,3.0,0.7559289460184544
CrystalFlow-gen,formula_K4AsP3_relaxed.cif,0.9986286,-9.880640074065393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4AsP3_relaxed.cif,-0.4999347,K4AsP3,3.875,2.4717149916606487
CrystalFlow-gen,formula_K2IrF5_relaxed.cif,0.99828696,-0.8997595166972033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2IrF5_relaxed.cif,-2.3552744,K2IrF5,1.75,1.0897247358851685
CrystalFlow-gen,formula_KNa8H3_relaxed.cif,-0.00083407015,-1.8130247922788562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa8H3_relaxed.cif,-0.14066145,KNa8H3,2.5833333333333335,1.5523280008497633
CrystalFlow-gen,formula_Li2CrSb3O2_relaxed.cif,0.998224,-0.0938100566247485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CrSb3O2_relaxed.cif,-1.1398754,Li2CrSb3O2,2.875,1.899835519196333
CrystalFlow-gen,formula_K3In3Sb2_relaxed.cif,0.99887586,-0.5679457300338584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3In3Sb2_relaxed.cif,-0.38471866,K3In3Sb2,4.5,2.7386127875258306
CrystalFlow-gen,formula_KFePb2OF5_relaxed.cif,0.9993373,-0.3958050984366798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KFePb2OF5_relaxed.cif,-2.4687285,KFePb2OF5,2.4,1.6852299546352718
CrystalFlow-gen,formula_La2(BiO3)3_relaxed.cif,0.3664278,-3.4553032647606723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2(BiO3)3_relaxed.cif,-2.325773,La2(BiO3)3,2.357142857142857,1.3420210162897097
CrystalFlow-gen,formula_K3MnCl6_relaxed.cif,1.0005277,-0.9699846476352112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3MnCl6_relaxed.cif,-1.9648148,K3MnCl6,3.0,2.280350850198276
CrystalFlow-gen,formula_LaSm2CuSe6_relaxed.cif,1.0008999,-0.1404535719903935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSm2CuSe6_relaxed.cif,-1.5992223,LaSm2CuSe6,3.5,2.4392621835300936
CrystalFlow-gen,formula_KNaLa3V3O12_relaxed.cif,0.9992256,-0.5290824671437363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaLa3V3O12_relaxed.cif,-3.0087664,KNaLa3V3O12,2.25,1.7284386017443605
CrystalFlow-gen,formula_K3SnSe3_relaxed.cif,0.99793136,-0.2397795755637652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3SnSe3_relaxed.cif,-1.1008223,K3SnSe3,2.7142857142857144,1.577908716741037
CrystalFlow-gen,formula_K2GaCCl6_relaxed.cif,1.0009553,-0.3553290413323879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2GaCCl6_relaxed.cif,-1.4820675,K2GaCCl6,2.0,1.2649110640673518
CrystalFlow-gen,formula_K2Hg6S5Cl3_relaxed.cif,0.99971735,-0.1317528462858271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Hg6S5Cl3_relaxed.cif,-0.88998914,K2Hg6S5Cl3,2.3125,1.1575161985907585
CrystalFlow-gen,formula_LaAg_relaxed.cif,-0.00049411505,-6.8996375368420546e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAg_relaxed.cif,-0.25813714,LaAg,8.0,0.0
CrystalFlow-gen,formula_KLiTbAuO3_relaxed.cif,0.9974562,-0.3496135445749528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLiTbAuO3_relaxed.cif,-2.2154229,KLiTbAuO3,2.4285714285714284,1.178030178747903
CrystalFlow-gen,formula_La5PdO8_relaxed.cif,0.999244,-0.6785011621358504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5PdO8_relaxed.cif,-3.3513799,La5PdO8,2.9285714285714284,0.9609731462195508
CrystalFlow-gen,formula_La5MgO8_relaxed.cif,0.99779665,-0.1461259431661709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5MgO8_relaxed.cif,-3.6323762,La5MgO8,3.2142857142857144,1.520271189556626
CrystalFlow-gen,formula_La2Eu3Nb2BO12_relaxed.cif,0.001824066,-0.1217895224715048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Eu3Nb2BO12_relaxed.cif,-3.3672357,La2Eu3Nb2BO12,2.3,1.6462077633154326
CrystalFlow-gen,formula_K3Rb2Mg2H13_relaxed.cif,0.9991007,-0.068197585993899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Rb2Mg2H13_relaxed.cif,-0.31806237,K3Rb2Mg2H13,2.8,2.15870331449229
CrystalFlow-gen,formula_K5(Co2O5)2_relaxed.cif,1.0000182,-0.0574280380168545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5(Co2O5)2_relaxed.cif,-1.4524152,K5(Co2O5)2,2.736842105263158,1.4452137071311557
CrystalFlow-gen,formula_La3F5_relaxed.cif,1.001249,-0.1733098409658393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3F5_relaxed.cif,-3.791134,La3F5,4.0,1.4142135623730951
CrystalFlow-gen,formula_KC3N4O3F5_relaxed.cif,1.0006381,-1.8638562183115943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KC3N4O3F5_relaxed.cif,-1.34634,KC3N4O3F5,1.75,1.14564392373896
CrystalFlow-gen,formula_La2MgZrAgF12_relaxed.cif,1.0015379,-1.5180749735787678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2MgZrAgF12_relaxed.cif,-3.8927476,La2MgZrAgF12,2.588235294117647,1.5361841008471289
CrystalFlow-gen,formula_K5Sr2LaSmO9_relaxed.cif,0.9998163,-0.0342415092557046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Sr2LaSmO9_relaxed.cif,-2.3422105,K5Sr2LaSmO9,2.5555555555555554,1.2120791238484128
CrystalFlow-gen,formula_K3Sm3Se10_relaxed.cif,0.9990119,-0.0498268205219903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Sm3Se10_relaxed.cif,-1.4927373,K3Sm3Se10,3.0,1.8371173070873836
CrystalFlow-gen,formula_La5Ni2H11_relaxed.cif,0.00085523725,-2.944114083101336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5Ni2H11_relaxed.cif,-0.6410874,La5Ni2H11,4.166666666666667,2.3154073315749675
CrystalFlow-gen,formula_LaLuMg2_relaxed.cif,-0.0004252158,-8.359164829727356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaLuMg2_relaxed.cif,-0.07117577,LaLuMg2,8.0,0.0
CrystalFlow-gen,formula_KFeCuO2_relaxed.cif,0.9975933,-0.408919317966306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KFeCuO2_relaxed.cif,-1.3952317,KFeCuO2,2.0,0.6324555320336759
CrystalFlow-gen,formula_KBaTiSiO6_relaxed.cif,0.9998032,-0.2066070100234169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KBaTiSiO6_relaxed.cif,-3.0102966,KBaTiSiO6,2.5,2.202271554554524
CrystalFlow-gen,formula_LaCeB3O7_relaxed.cif,1.0008901,-0.4850765905197398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCeB3O7_relaxed.cif,-3.2314978,LaCeB3O7,1.6666666666666667,0.7453559924999299
CrystalFlow-gen,formula_K2TbCuO5_relaxed.cif,0.9980205,-0.175560455886115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2TbCuO5_relaxed.cif,-1.8272312,K2TbCuO5,2.111111111111111,1.3698697784375504
CrystalFlow-gen,formula_KTh(WO4)2_relaxed.cif,0.9993011,-3.0611179594350686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTh(WO4)2_relaxed.cif,-2.7035708,KTh(WO4)2,2.1666666666666665,1.51840559652405
CrystalFlow-gen,formula_K2NaScF6_relaxed.cif,1.0012189,-0.1372840404258585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaScF6_relaxed.cif,-3.5574422,K2NaScF6,2.8,2.039607805437114
CrystalFlow-gen,formula_K2RbNdCl6_relaxed.cif,1.0005348,-0.5479514338304914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2RbNdCl6_relaxed.cif,-2.5276403,K2RbNdCl6,2.8,2.227105745132009
CrystalFlow-gen,formula_KH8IN3_relaxed.cif,0.9989557,-0.219953450669491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KH8IN3_relaxed.cif,-0.30553806,KH8IN3,1.8461538461538463,2.142828965720634
CrystalFlow-gen,formula_LaPrRh2_relaxed.cif,-0.0019907877,-1.3426036816928764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPrRh2_relaxed.cif,-0.6340539,LaPrRh2,8.0,0.0
CrystalFlow-gen,formula_La4V3O11_relaxed.cif,0.99752855,-0.2916982159751744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4V3O11_relaxed.cif,-3.260332,La4V3O11,2.4444444444444446,1.5355861067872503
CrystalFlow-gen,formula_KSb2(HO2)5_relaxed.cif,0.99867916,-1.63093886542502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSb2(HO2)5_relaxed.cif,-1.491681,KSb2(HO2)5,1.6666666666666667,1.1055415967851332
CrystalFlow-gen,formula_La2TbSn7Pd_relaxed.cif,0.00042127818,-1.4026037138609224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2TbSn7Pd_relaxed.cif,-0.58308256,La2TbSn7Pd,7.090909090909091,3.5020655062287678
CrystalFlow-gen,formula_K2V5O9_relaxed.cif,0.9970007,-0.0592264231753783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2V5O9_relaxed.cif,-2.2481372,K2V5O9,2.6875,0.9164298936634487
CrystalFlow-gen,formula_K2SeS_relaxed.cif,0.9989072,-0.1737990850495222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SeS_relaxed.cif,-1.1423328,K2SeS,3.0833333333333335,1.8008485654145256
CrystalFlow-gen,formula_LaSmO3_relaxed.cif,0.99903333,-0.3590685473566351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSmO3_relaxed.cif,-3.8714547,LaSmO3,5.6,1.2
CrystalFlow-gen,formula_LaSc2B7_relaxed.cif,-0.00089649856,-0.0972670683260723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaSc2B7_relaxed.cif,-0.6616088,LaSc2B7,3.6,1.7146428199482249
CrystalFlow-gen,formula_La3Si7Ru4W_relaxed.cif,-0.00021661818,-0.1485837705988636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Si7Ru4W_relaxed.cif,-0.7012538,La3Si7Ru4W,5.266666666666667,1.691810338726603
CrystalFlow-gen,formula_LaCd3Ge2_relaxed.cif,-0.0007433444,-0.8980616124858302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCd3Ge2_relaxed.cif,-0.2764197,LaCd3Ge2,3.6666666666666665,1.4907119849998598
CrystalFlow-gen,formula_K2LiSi3O7_relaxed.cif,1.0002786,-1.2983554325246482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2LiSi3O7_relaxed.cif,-2.95234,K2LiSi3O7,2.769230769230769,1.5268794800984005
CrystalFlow-gen,formula_La4Zn3Sb5I2_relaxed.cif,-0.00020555034,-0.3948568325406379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4Zn3Sb5I2_relaxed.cif,-1.0947658,La4Zn3Sb5I2,5.142857142857143,2.3861847269271523
CrystalFlow-gen,formula_KAgPb2AuS4_relaxed.cif,0.9983785,-0.0653001707617788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KAgPb2AuS4_relaxed.cif,-0.7485521,KAgPb2AuS4,2.6666666666666665,0.6666666666666666
CrystalFlow-gen,formula_K2LiNdCl6_relaxed.cif,1.000439,-0.203586733704019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2LiNdCl6_relaxed.cif,-2.464595,K2LiNdCl6,2.6,2.0591260281974
CrystalFlow-gen,formula_K4Pd3O5F8_relaxed.cif,1.00069,-0.5811498978773111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Pd3O5F8_relaxed.cif,-1.816149,K4Pd3O5F8,2.1,1.4798648586948744
CrystalFlow-gen,formula_K5Eu5P2_relaxed.cif,-0.0018424578,-1.210777533619852e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Eu5P2_relaxed.cif,-0.45505688,K5Eu5P2,3.6666666666666665,2.6562295750848715
CrystalFlow-gen,formula_K3Na2BrO6_relaxed.cif,0.7536435,-0.3015035847051242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Na2BrO6_relaxed.cif,-1.20585,K3Na2BrO6,2.5833333333333335,1.114924013354971
CrystalFlow-gen,formula_KZrMoF13_relaxed.cif,1.001232,-0.8449666023105564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KZrMoF13_relaxed.cif,-2.878432,KZrMoF13,1.75,1.4361406616345072
CrystalFlow-gen,formula_LaCdAg2GeTe8As_relaxed.cif,0.99721074,-0.9546000905345338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCdAg2GeTe8As_relaxed.cif,-0.60524666,LaCdAg2GeTe8As,3.0,1.3093073414159542
CrystalFlow-gen,formula_K2ScCr2B2O13_relaxed.cif,0.99845433,-0.3469603326639507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2ScCr2B2O13_relaxed.cif,-2.138817,K2ScCr2B2O13,2.15,1.7109938632268673
CrystalFlow-gen,formula_La3Ge2Rh_relaxed.cif,-0.00027206168,-0.1643606067917954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Ge2Rh_relaxed.cif,-0.8160925,La3Ge2Rh,3.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_KRbF3_relaxed.cif,0.9995737,-0.1392914597947382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRbF3_relaxed.cif,-2.5201843,KRbF3,3.8,1.7776388834631178
CrystalFlow-gen,formula_LaO_relaxed.cif,0.9987986,-0.6773626794520367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaO_relaxed.cif,-3.227977,LaO,3.5,0.6123724356957945
CrystalFlow-gen,formula_KSeO_relaxed.cif,-0.026524998,-3.5200429215189084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSeO_relaxed.cif,-1.2217652,KSeO,2.5555555555555554,1.8324913891634047
CrystalFlow-gen,formula_K2CoRuO4_relaxed.cif,0.008076973,-0.6573032152601236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CoRuO4_relaxed.cif,-1.5506461,K2CoRuO4,2.875,0.9270248108869579
CrystalFlow-gen,formula_Li2Cr2CuS4_relaxed.cif,0.0016537718,-0.0876123740438745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cr2CuS4_relaxed.cif,-1.0366254,Li2Cr2CuS4,3.7777777777777777,0.41573970964154905
CrystalFlow-gen,formula_KIO4_relaxed.cif,0.9990035,-1.2895387247323202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KIO4_relaxed.cif,-1.1424872,KIO4,1.7777777777777777,1.227262335243029
CrystalFlow-gen,formula_LaAl3_relaxed.cif,0.0006875284,-0.0122763972094801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAl3_relaxed.cif,-0.4231162,LaAl3,5.9,2.5278449319529077
CrystalFlow-gen,formula_K2Sr(CoI4)2_relaxed.cif,1.0007395,-0.2540364347767764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Sr(CoI4)2_relaxed.cif,-1.1035216,K2Sr(CoI4)2,2.1538461538461537,1.0986812966989
CrystalFlow-gen,formula_La3OsO6_relaxed.cif,0.2299676,-0.6598426388316125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3OsO6_relaxed.cif,-3.1028252,La3OsO6,2.65,1.6815171720800235
CrystalFlow-gen,formula_KSmS2_relaxed.cif,0.999884,-8.180402555154675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSmS2_relaxed.cif,-2.0692742,KSmS2,4.5,1.5
CrystalFlow-gen,formula_LaYZrAlO6_relaxed.cif,0.9994811,-0.2984389009226847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaYZrAlO6_relaxed.cif,-3.6904287,LaYZrAlO6,3.0,2.1447610589527217
CrystalFlow-gen,formula_La2AlAs2O7_relaxed.cif,0.9994434,-0.2211240470234149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2AlAs2O7_relaxed.cif,-2.8402998,La2AlAs2O7,2.1666666666666665,1.51840559652405
CrystalFlow-gen,formula_KSb_relaxed.cif,-0.0003171116,-0.020800212677691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSb_relaxed.cif,-0.4685338,KSb,4.0,2.0
CrystalFlow-gen,formula_KSm4Se2(SO2)2_relaxed.cif,0.9989011,-1.5107856511677014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSm4Se2(SO2)2_relaxed.cif,-2.765625,KSm4Se2(SO2)2,3.5384615384615383,1.9060787220559796
CrystalFlow-gen,formula_KInI3_relaxed.cif,0.9986445,-0.0548503079094152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KInI3_relaxed.cif,-1.1460401,KInI3,2.2,1.8867962264113207
CrystalFlow-gen,formula_KNaSc2F6_relaxed.cif,1.0018305,-0.0386110200714412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaSc2F6_relaxed.cif,-3.5134375,KNaSc2F6,2.9,1.6093476939431082
CrystalFlow-gen,formula_K5Rb(AsCl6)2_relaxed.cif,1.0014511,-0.3852397188976698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Rb(AsCl6)2_relaxed.cif,-1.8119994,K5Rb(AsCl6)2,2.6,1.4282856857085702
CrystalFlow-gen,formula_LaIr5_relaxed.cif,-0.0007932335,-1.7445632558754531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaIr5_relaxed.cif,-0.3489592,LaIr5,7.0,1.0
CrystalFlow-gen,formula_K2Rb2Cr3S7_relaxed.cif,-0.0132725835,-0.1051803034733313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Rb2Cr3S7_relaxed.cif,-1.0819796,K2Rb2Cr3S7,3.7857142857142856,1.9338551958115549
CrystalFlow-gen,formula_K2Sn5O9_relaxed.cif,1.0000663,-0.168103682788741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Sn5O9_relaxed.cif,-1.9430146,K2Sn5O9,2.875,1.2183492931011204
CrystalFlow-gen,formula_K2LiWF6_relaxed.cif,0.99965525,-0.4613336590268317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2LiWF6_relaxed.cif,-2.9041958,K2LiWF6,2.9,1.5132745950421556
CrystalFlow-gen,formula_K2NaV4F13_relaxed.cif,1.0008045,-0.0409773294733887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NaV4F13_relaxed.cif,-3.0956194,K2NaV4F13,3.2,1.9646882704388502
CrystalFlow-gen,formula_La5Ga4Au3_relaxed.cif,0.0007470511,-6.839901275384997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5Ga4Au3_relaxed.cif,-0.7620269,La5Ga4Au3,4.666666666666667,2.748737083745107
CrystalFlow-gen,formula_La2H7Br4O5_relaxed.cif,0.99906886,-8.391820271198313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2H7Br4O5_relaxed.cif,-1.6938311,La2H7Br4O5,1.5,0.6009252125773316
CrystalFlow-gen,formula_K5La2Sc2Sb9_relaxed.cif,0.99974275,-0.0108134437469375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5La2Sc2Sb9_relaxed.cif,-0.8486682,K5La2Sc2Sb9,3.5,1.6072751268321592
CrystalFlow-gen,formula_LaAg2Bi_relaxed.cif,-0.0009377822,-0.5292018185655577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAg2Bi_relaxed.cif,-0.41230014,LaAg2Bi,12.0,0.0
CrystalFlow-gen,formula_KLiBiCl7_relaxed.cif,0.9999939,-0.3626664759329863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLiBiCl7_relaxed.cif,-1.549618,KLiBiCl7,2.0,1.2649110640673518
CrystalFlow-gen,formula_K3CoCl6_relaxed.cif,1.0001115,-0.4202309784813074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3CoCl6_relaxed.cif,-1.7814751,K3CoCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_KScTa2(CoH5)2_relaxed.cif,0.99545264,-0.0491380762430752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KScTa2(CoH5)2_relaxed.cif,-0.35275316,KScTa2(CoH5)2,2.6875,1.6851835953390955
CrystalFlow-gen,formula_KY5(S2Cl5)2_relaxed.cif,1.0006325,-0.8119144281470542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KY5(S2Cl5)2_relaxed.cif,-2.4760463,KY5(S2Cl5)2,2.8,1.7204650534085255
CrystalFlow-gen,formula_KNaBrCl2_relaxed.cif,1.0004451,-1.5982997089622712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaBrCl2_relaxed.cif,-1.7207799,KNaBrCl2,3.8,0.7483314773547882
CrystalFlow-gen,formula_K8Ca2In5Pb_relaxed.cif,-0.0016871691,-0.01969654742939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K8Ca2In5Pb_relaxed.cif,-0.16739736,K8Ca2In5Pb,4.375,2.315032397181517
CrystalFlow-gen,formula_La3Al_relaxed.cif,-2.8457493e-05,-1.783177281463318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Al_relaxed.cif,-0.10140834,La3Al,7.25,0.4330127018922193
CrystalFlow-gen,formula_La2Ru(NO2)2_relaxed.cif,1.0040916,-1.2805707432421722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Ru(NO2)2_relaxed.cif,-2.0542684,La2Ru(NO2)2,1.8888888888888888,1.7284832429004493
CrystalFlow-gen,formula_La(CuGe)2_relaxed.cif,-0.00019085407,-0.0584907253252652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(CuGe)2_relaxed.cif,-0.50919235,La(CuGe)2,6.8,3.762977544445356
CrystalFlow-gen,formula_La5Te7Pb_relaxed.cif,0.0050561726,-0.0229155561784856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La5Te7Pb_relaxed.cif,-1.673683,La5Te7Pb,5.230769230769231,1.3099527973789538
CrystalFlow-gen,formula_K2H7C2I2O7_relaxed.cif,0.9993006,-1.5260178368142767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2H7C2I2O7_relaxed.cif,-1.4106739,K2H7C2I2O7,1.45,0.5894913061275798
CrystalFlow-gen,formula_K3CuP2O7_relaxed.cif,1.0002221,-0.4480810829460515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3CuP2O7_relaxed.cif,-2.4514165,K3CuP2O7,2.4615384615384617,1.598816130063579
CrystalFlow-gen,formula_K2Cu5Sn4_relaxed.cif,0.0021745823,-0.0670167884240367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2Cu5Sn4_relaxed.cif,-0.0839872,K2Cu5Sn4,5.454545454545454,2.8400907912387834
CrystalFlow-gen,formula_KRb2PmSb2(TeS)3_relaxed.cif,0.99820745,-0.370565694075863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2PmSb2(TeS)3_relaxed.cif,-1.2246107,KRb2PmSb2(TeS)3,2.0833333333333335,1.1873172373979173
CrystalFlow-gen,formula_KCu3SnTe4Se_relaxed.cif,0.98879373,-0.0353229203326148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCu3SnTe4Se_relaxed.cif,-0.32031602,KCu3SnTe4Se,2.6,1.1135528725660044
CrystalFlow-gen,formula_La12FeTe2Ru3_relaxed.cif,-1.9453466e-05,-0.0120860861537492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La12FeTe2Ru3_relaxed.cif,-0.5327027,La12FeTe2Ru3,2.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_KAgAsBr7_relaxed.cif,0.9984722,-0.0994079412800178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KAgAsBr7_relaxed.cif,-0.9572884,KAgAsBr7,1.9,1.2206555615733703
CrystalFlow-gen,formula_Li2Cd5Ag2O11_relaxed.cif,0.99619114,-0.5962338382453345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cd5Ag2O11_relaxed.cif,-1.094642,Li2Cd5Ag2O11,3.1,1.445683229480096
CrystalFlow-gen,formula_Li2CdS_relaxed.cif,0.0005901754,-1.3764276713299004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2CdS_relaxed.cif,-0.93534267,Li2CdS,4.75,1.7853571071357126
CrystalFlow-gen,formula_K3Ni4(AsO3)3_relaxed.cif,0.9989357,-1.0501670163672725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Ni4(AsO3)3_relaxed.cif,-1.4630735,K3Ni4(AsO3)3,2.473684210526316,1.093926825832975
CrystalFlow-gen,formula_LaDyAl4_relaxed.cif,0.00052790716,-6.789340671740955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaDyAl4_relaxed.cif,-0.46263883,LaDyAl4,6.0,3.605551275463989
CrystalFlow-gen,formula_LaYSi3Ni4_relaxed.cif,4.0613115e-05,-1.4756733513616172e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaYSi3Ni4_relaxed.cif,-0.72834396,LaYSi3Ni4,5.0,1.1547005383792515
CrystalFlow-gen,formula_La2Y5Sc4Si7_relaxed.cif,-0.000686381,-0.0145970153273837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Y5Sc4Si7_relaxed.cif,-0.69879425,La2Y5Sc4Si7,3.3333333333333335,1.5275252316519468
CrystalFlow-gen,formula_KTiMoF5_relaxed.cif,0.0023208484,-0.3529850789578126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KTiMoF5_relaxed.cif,-2.8781068,KTiMoF5,2.25,1.3919410907075054
CrystalFlow-gen,formula_LaNi3C_relaxed.cif,-0.0011019334,-1.2720374384690052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaNi3C_relaxed.cif,-0.30238676,LaNi3C,3.0,1.6733200530681511
CrystalFlow-gen,formula_KLaTlGa2Ge5_relaxed.cif,-0.00070884824,-0.4982126996119885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLaTlGa2Ge5_relaxed.cif,-0.2588818,KLaTlGa2Ge5,4.3,1.4177446878757822
CrystalFlow-gen,formula_K3CrBr5_relaxed.cif,0.9943681,-0.1600049088075644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3CrBr5_relaxed.cif,-1.6219208,K3CrBr5,3.2222222222222223,2.042752923427804
CrystalFlow-gen,formula_LaCoRh_relaxed.cif,-0.0018040687,-5.2910275137037973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCoRh_relaxed.cif,-0.4125315,LaCoRh,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_KMnFe2WO13_relaxed.cif,0.9985732,-0.604176521334969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KMnFe2WO13_relaxed.cif,-1.2617645,KMnFe2WO13,1.8888888888888888,1.0999438818457405
CrystalFlow-gen,formula_Li2AcLaSc7N9_relaxed.cif,0.004282031,-0.1264878886413782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2AcLaSc7N9_relaxed.cif,-1.6543381,Li2AcLaSc7N9,3.0,1.3416407864998738
CrystalFlow-gen,formula_KRb2CeCl6_relaxed.cif,1.0019048,-0.0420603479549015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KRb2CeCl6_relaxed.cif,-2.5073674,KRb2CeCl6,2.8,2.227105745132009
CrystalFlow-gen,formula_La3Fe(PN)2_relaxed.cif,9.859353e-05,-0.2194678122488707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Fe(PN)2_relaxed.cif,-1.2376828,La3Fe(PN)2,2.625,1.4086784586980805
CrystalFlow-gen,formula_Li2Cr2Ru2PbO9_relaxed.cif,0.5395672,-0.1016718800886121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cr2Ru2PbO9_relaxed.cif,-1.8326796,Li2Cr2Ru2PbO9,3.5625,0.8637671850678283
CrystalFlow-gen,formula_LaTbDyUO8_relaxed.cif,0.99596846,-4.746867541401382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaTbDyUO8_relaxed.cif,-3.7651942,LaTbDyUO8,4.5,2.8722813232690143
CrystalFlow-gen,formula_La_relaxed.cif,-0.001004491,-4.98340447926468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La_relaxed.cif,0.019334644,La,12.0,0.0
CrystalFlow-gen,formula_LaZn2Si3_relaxed.cif,-0.00093126297,-0.0448811421562075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaZn2Si3_relaxed.cif,-0.34769553,LaZn2Si3,5.833333333333333,3.337497399083464
CrystalFlow-gen,formula_KCuPdF7_relaxed.cif,1.0008636,-0.1112389479879022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KCuPdF7_relaxed.cif,-2.0411587,KCuPdF7,2.4,1.6852299546352716
CrystalFlow-gen,formula_Li(PdBr2)2_relaxed.cif,0.99747,-1.8852018417580545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li(PdBr2)2_relaxed.cif,-0.83376336,Li(PdBr2)2,3.142857142857143,0.8329931278350429
CrystalFlow-gen,formula_K2U3O9F2_relaxed.cif,0.9994185,-1.6931822094815174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2U3O9F2_relaxed.cif,-3.4813902,K2U3O9F2,2.0,1.4577379737113252
CrystalFlow-gen,formula_KY(BiO2)2_relaxed.cif,1.0015621,-4.354518633143193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KY(BiO2)2_relaxed.cif,-2.13084,KY(BiO2)2,2.75,1.0897247358851685
CrystalFlow-gen,formula_LaCd2B2Pt5_relaxed.cif,-0.000682272,-0.172578927723029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCd2B2Pt5_relaxed.cif,-0.561355,LaCd2B2Pt5,4.4,2.727636339397171
CrystalFlow-gen,formula_K3Cr4O9_relaxed.cif,0.99919724,-5.977813859902958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Cr4O9_relaxed.cif,-2.0729027,K3Cr4O9,3.0,1.6583123951777
CrystalFlow-gen,formula_La4Ge3O13_relaxed.cif,0.999696,-1.3868276591679762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4Ge3O13_relaxed.cif,-2.9052908,La4Ge3O13,2.2,1.4352700094407322
CrystalFlow-gen,formula_KDyS2_relaxed.cif,1.0003248,-1.1356068409139905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KDyS2_relaxed.cif,-2.1657505,KDyS2,4.5,1.5
CrystalFlow-gen,formula_KAlGe2H3O7F2_relaxed.cif,1.0000234,-0.4007725512485207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KAlGe2H3O7F2_relaxed.cif,-2.2486,KAlGe2H3O7F2,2.0,1.3693063937629153
CrystalFlow-gen,formula_K2NbCu2F13_relaxed.cif,1.0005944,-0.3894351715002522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2NbCu2F13_relaxed.cif,-2.6557732,K2NbCu2F13,2.111111111111111,1.8525924445036743
CrystalFlow-gen,formula_La(GePt)2_relaxed.cif,-0.00022227317,-0.7692774586908643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La(GePt)2_relaxed.cif,-0.81408,La(GePt)2,4.9,1.9209372712298547
CrystalFlow-gen,formula_LaCuSi2Ge_relaxed.cif,0.0007074252,-1.0311657335405813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaCuSi2Ge_relaxed.cif,-0.4769932,LaCuSi2Ge,6.4,4.923413450036469
CrystalFlow-gen,formula_KLi_relaxed.cif,-0.0031507462,-1.22699154503647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KLi_relaxed.cif,0.021510899,KLi,8.0,0.0
CrystalFlow-gen,formula_La2Cu6S5_relaxed.cif,0.99093854,-1.1766249678317424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Cu6S5_relaxed.cif,-1.0607585,La2Cu6S5,3.230769230769231,0.7994080650317895
CrystalFlow-gen,formula_K5Sr2Mn3O10_relaxed.cif,0.99846375,-5.632448842099931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Sr2Mn3O10_relaxed.cif,-1.9337947,K5Sr2Mn3O10,3.05,1.7457090250096092
CrystalFlow-gen,formula_LaPrCo2SiC2_relaxed.cif,0.00030179322,-0.0885702407846226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPrCo2SiC2_relaxed.cif,-0.38318372,LaPrCo2SiC2,3.2857142857142856,2.3733211036908783
CrystalFlow-gen,formula_KNa2SiClF10_relaxed.cif,1.0011041,-1.1711454697627386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa2SiClF10_relaxed.cif,-2.7375383,KNa2SiClF10,2.1333333333333333,1.5434449203720302
CrystalFlow-gen,formula_LaAg2Pb_relaxed.cif,-0.00053253025,-6.861841649154857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAg2Pb_relaxed.cif,-0.33708513,LaAg2Pb,8.0,0.0
CrystalFlow-gen,formula_KNa2Ga_relaxed.cif,-0.0025235564,-0.0195730815765291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa2Ga_relaxed.cif,-0.08620086,KNa2Ga,2.125,0.7806247497997998
CrystalFlow-gen,formula_La2HfRhO6_relaxed.cif,0.9978341,-0.1507109223667374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2HfRhO6_relaxed.cif,-3.2797651,La2HfRhO6,2.7,1.5842979517754863
CrystalFlow-gen,formula_La4Ce(TmS4)3_relaxed.cif,0.9986452,-0.0440262213534919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La4Ce(TmS4)3_relaxed.cif,-2.4415834,La4Ce(TmS4)3,5.1,1.2999999999999998
CrystalFlow-gen,formula_Li2AsWO7_relaxed.cif,0.997614,-0.6563151784691024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2AsWO7_relaxed.cif,-2.038475,Li2AsWO7,2.090909090909091,1.1642044068059725
CrystalFlow-gen,formula_K2SiAgCl6_relaxed.cif,0.99963164,-2.198358185750814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2SiAgCl6_relaxed.cif,-1.7213069,K2SiAgCl6,1.9,1.2206555615733703
CrystalFlow-gen,formula_Li2Co5(O2F)3_relaxed.cif,1.0009371,-0.2335072835082997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Co5(O2F)3_relaxed.cif,-1.7212027,Li2Co5(O2F)3,3.3125,0.8454843286542927
CrystalFlow-gen,formula_LaAlZnGa2_relaxed.cif,-0.00044099241,-0.0173116837509094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaAlZnGa2_relaxed.cif,-0.49320954,LaAlZnGa2,6.8,4.621688003316537
CrystalFlow-gen,formula_La2GaGe3Se2_relaxed.cif,0.00084050745,-1.4923048130856205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2GaGe3Se2_relaxed.cif,-1.0542551,La2GaGe3Se2,3.875,1.6153559979150107
CrystalFlow-gen,formula_K2UO4_relaxed.cif,1.0006208,-0.9519220770430206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2UO4_relaxed.cif,-3.091464,K2UO4,2.857142857142857,2.030381486221699
CrystalFlow-gen,formula_La3Ce(PS)4_relaxed.cif,0.00044184178,-1.2621238206321097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La3Ce(PS)4_relaxed.cif,-1.6555779,La3Ce(PS)4,3.25,2.0866640042581523
CrystalFlow-gen,formula_K2PdAu2S5_relaxed.cif,0.9995332,-0.0528129401020978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2PdAu2S5_relaxed.cif,-0.82650554,K2PdAu2S5,2.2,1.32664991614216
CrystalFlow-gen,formula_KYPa2_relaxed.cif,-5.3584576e-05,-1.23515418070897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KYPa2_relaxed.cif,0.5332403,KYPa2,3.5,3.774917217635375
CrystalFlow-gen,formula_K3YbZn4(S3O)2_relaxed.cif,1.0005732,-0.6684762178762137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3YbZn4(S3O)2_relaxed.cif,-1.5348586,K3YbZn4(S3O)2,2.6875,1.260890062614501
CrystalFlow-gen,formula_LaMgSO2_relaxed.cif,0.9983915,-6.268853790682567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaMgSO2_relaxed.cif,-2.7438464,LaMgSO2,2.0,0.8944271909999159
CrystalFlow-gen,formula_La2Yb_relaxed.cif,-0.0011797026,-3.9724690037045774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_La2Yb_relaxed.cif,0.0125410855,La2Yb,12.0,0.0
CrystalFlow-gen,formula_LaLuC2_relaxed.cif,-0.000574559,-0.0655764041051277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaLuC2_relaxed.cif,-0.38071412,LaLuC2,1.5,0.8660254037844386
CrystalFlow-gen,formula_LaPt2_relaxed.cif,-0.0008288361,-0.4955507476496523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_LaPt2_relaxed.cif,-1.0915856,LaPt2,5.166666666666667,2.3746344747958346
CrystalFlow-gen,formula_K2CuAgCl6_relaxed.cif,0.9991417,-1.4575858239744606e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K2CuAgCl6_relaxed.cif,-1.4314827,K2CuAgCl6,3.0,2.280350850198276
CrystalFlow-gen,formula_K3Mo3WO13_relaxed.cif,0.999581,-0.8886443904270439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K3Mo3WO13_relaxed.cif,-2.1112084,K3Mo3WO13,2.2,1.6613247725836147
CrystalFlow-gen,formula_KNaTiWO6_relaxed.cif,0.9968946,-0.616562434731326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNaTiWO6_relaxed.cif,-2.5710545,KNaTiWO6,3.7,3.28785644455472
CrystalFlow-gen,formula_KSmB12_relaxed.cif,-0.0007955842,-0.0492274238594146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KSmB12_relaxed.cif,-0.3031726,KSmB12,4.142857142857143,1.9587584572574412
CrystalFlow-gen,formula_K4Si_relaxed.cif,-0.0017810762,-0.836701840899312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K4Si_relaxed.cif,0.25030035,K4Si,4.4,2.4576411454889016
CrystalFlow-gen,formula_K5Cu2O5_relaxed.cif,0.99874973,-0.0877919579410954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_K5Cu2O5_relaxed.cif,-1.4204861,K5Cu2O5,2.4166666666666665,1.3819269959814167
CrystalFlow-gen,formula_KNa2Li(NO4)2_relaxed.cif,1.0000364,-1.199711860077029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_KNa2Li(NO4)2_relaxed.cif,-1.4798795,KNa2Li(NO4)2,2.357142857142857,1.7569105537498348
CrystalFlow-gen,formula_Li2Cr3SbO8_relaxed.cif,1.0000395,-0.5894251464904294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part1/formula_Li2Cr3SbO8_relaxed.cif,-2.0344157,Li2Cr3SbO8,3.2142857142857144,1.2637004294967236
CrystalFlow-gen,formula_Pd3Pt_relaxed.cif,-0.00019189715,-1.1858539971321785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd3Pt_relaxed.cif,-0.04354468,Pd3Pt,12.0,0.0
CrystalFlow-gen,formula_NaLi3Fe3O7_relaxed.cif,0.00045264512,-0.1522747146006966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi3Fe3O7_relaxed.cif,-1.9066235,NaLi3Fe3O7,3.857142857142857,1.1866605518454392
CrystalFlow-gen,formula_NdNiSn_relaxed.cif,0.0004199706,-0.0139526038188386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdNiSn_relaxed.cif,-0.57736504,NdNiSn,4.666666666666667,2.0
CrystalFlow-gen,formula_PmAlFe2_relaxed.cif,-0.0011717789,-1.6279601825676944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmAlFe2_relaxed.cif,-0.1561933,PmAlFe2,4.75,1.299038105676658
CrystalFlow-gen,formula_NaYS2_relaxed.cif,1.0006738,-1.1386306006150457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaYS2_relaxed.cif,-2.1221995,NaYS2,6.0,0.0
CrystalFlow-gen,formula_Pr3Zn2O9_relaxed.cif,1.002842,-0.0732491487640972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Zn2O9_relaxed.cif,-2.4361107,Pr3Zn2O9,2.2857142857142856,1.5319721849662296
CrystalFlow-gen,formula_Nd2Fe3Sb4_relaxed.cif,-0.000956662,-6.082619135704995e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Fe3Sb4_relaxed.cif,-0.46558672,Nd2Fe3Sb4,4.055555555555555,2.0130745479992713
CrystalFlow-gen,formula_Nb4Al2B5W2_relaxed.cif,0.0005996749,-1.802382145905005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb4Al2B5W2_relaxed.cif,-0.59078187,Nb4Al2B5W2,3.769230769230769,2.2241280453539938
CrystalFlow-gen,formula_Nd4CrO9_relaxed.cif,0.9988681,-0.71232187368806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4CrO9_relaxed.cif,-2.9825692,Nd4CrO9,2.7142857142857144,1.9430672155336348
CrystalFlow-gen,formula_NdSn(GePt2)2_relaxed.cif,0.0007078238,-0.0633264813469657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSn(GePt2)2_relaxed.cif,-0.73476195,NdSn(GePt2)2,4.125,1.2686114456365274
CrystalFlow-gen,formula_NiH_relaxed.cif,-0.0016593635,-3.24967592272568e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiH_relaxed.cif,-0.1187246,NiH,6.0,0.0
CrystalFlow-gen,formula_PmDyTe2_relaxed.cif,-0.000792779,-0.6373266189292456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmDyTe2_relaxed.cif,-1.5098608,PmDyTe2,3.0,0.0
CrystalFlow-gen,formula_NdMnO3_relaxed.cif,1.0003108,-0.2669974142950345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdMnO3_relaxed.cif,-2.8637424,NdMnO3,2.8,1.96468827043885
CrystalFlow-gen,formula_NaPmPdRh_relaxed.cif,-0.00049456954,-5.095809579393789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaPmPdRh_relaxed.cif,-0.47525936,NaPmPdRh,8.0,0.0
CrystalFlow-gen,formula_P6S9N5_relaxed.cif,1.0032036,-0.5333043112656232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P6S9N5_relaxed.cif,-0.16010538,P6S9N5,1.8,0.6782329983125269
CrystalFlow-gen,formula_Pr3Al2(Si2Ru3)3_relaxed.cif,-0.0010929257,-0.0409718823868588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Al2(Si2Ru3)3_relaxed.cif,-0.66454804,Pr3Al2(Si2Ru3)3,4.65,1.4585952145814822
CrystalFlow-gen,formula_Ni5Pd_relaxed.cif,0.0009203851,-9.316302663301729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni5Pd_relaxed.cif,-0.019719973,Ni5Pd,12.0,0.0
CrystalFlow-gen,formula_NdLuMgAl_relaxed.cif,0.0002548024,-6.190375573754177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdLuMgAl_relaxed.cif,-0.250972,NdLuMgAl,8.0,0.0
CrystalFlow-gen,formula_Nd4Al4Ge_relaxed.cif,0.00062090904,-9.56255218545176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4Al4Ge_relaxed.cif,-0.5245624,Nd4Al4Ge,4.666666666666667,2.6246692913372702
CrystalFlow-gen,formula_NdFeSe_relaxed.cif,-0.00029477477,-8.612515527742586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdFeSe_relaxed.cif,-0.8674226,NdFeSe,5.666666666666667,2.357022603955158
CrystalFlow-gen,formula_Nb5Al2TlN3O8F_relaxed.cif,0.99865127,-0.0887769572727566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5Al2TlN3O8F_relaxed.cif,-2.3334577,Nb5Al2TlN3O8F,2.8,1.3266499161421599
CrystalFlow-gen,formula_PmTlCd2_relaxed.cif,-0.0013284236,-4.4773636625219375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmTlCd2_relaxed.cif,-0.28664228,PmTlCd2,12.0,0.0
CrystalFlow-gen,formula_Pr6Ga5Co7_relaxed.cif,-0.00044420362,-0.8893329457852908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr6Ga5Co7_relaxed.cif,-0.3196268,Pr6Ga5Co7,3.4444444444444446,1.3005222123021807
CrystalFlow-gen,formula_NdSi3Pt_relaxed.cif,0.00017730519,-0.0796880524858443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSi3Pt_relaxed.cif,-0.70178485,NdSi3Pt,5.4,3.903844259188627
CrystalFlow-gen,formula_NiPt2N_relaxed.cif,-0.0009675734,-1.1868437682067534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiPt2N_relaxed.cif,0.28925115,NiPt2N,4.0,2.449489742783178
CrystalFlow-gen,formula_NdP_relaxed.cif,-0.0007123053,-5.767294809020043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdP_relaxed.cif,-1.5365727,NdP,6.0,0.0
CrystalFlow-gen,formula_NaLi4Fe4(O2F3)2_relaxed.cif,1.0004514,-0.1106839388421245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi4Fe4(O2F3)2_relaxed.cif,-2.4328876,NaLi4Fe4(O2F3)2,3.4210526315789473,0.8775437895017404
CrystalFlow-gen,formula_Ni10HgGe_relaxed.cif,8.9645386e-05,-8.75457011251854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni10HgGe_relaxed.cif,-0.011071101,Ni10HgGe,11.083333333333334,1.1873172373979173
CrystalFlow-gen,formula_PmMnInRu_relaxed.cif,-0.0024862587,-0.1240617888219944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmMnInRu_relaxed.cif,-0.17513117,PmMnInRu,6.25,2.48746859276655
CrystalFlow-gen,formula_PSe3S2_relaxed.cif,1.001126,-2.0392280186618126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PSe3S2_relaxed.cif,-0.4599991,PSe3S2,1.5,0.5
CrystalFlow-gen,formula_NdInAgRu_relaxed.cif,-0.0001863502,-0.5992966450709446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdInAgRu_relaxed.cif,-0.2365569,NdInAgRu,8.0,0.0
CrystalFlow-gen,formula_NaSr4NbN4_relaxed.cif,1.0009003,-0.1339266061222129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSr4NbN4_relaxed.cif,-0.8776765,NaSr4NbN4,2.4,1.3564659966250538
CrystalFlow-gen,formula_NaEr2Ga_relaxed.cif,-0.00025819615,-8.75119793527563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaEr2Ga_relaxed.cif,-0.2985847,NaEr2Ga,7.0,3.3166247903554
CrystalFlow-gen,formula_Nd4Ni3Ge5_relaxed.cif,-0.00026792288,-0.0326232406631566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4Ni3Ge5_relaxed.cif,-0.7349342,Nd4Ni3Ge5,3.1666666666666665,2.6718699236468995
CrystalFlow-gen,formula_NbSnRu2_relaxed.cif,-0.00034930557,-1.747419559422582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbSnRu2_relaxed.cif,-0.30710453,NbSnRu2,8.5,0.5
CrystalFlow-gen,formula_NaTbHoWO8_relaxed.cif,0.99809265,-0.2125899987736194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTbHoWO8_relaxed.cif,-2.5864663,NaTbHoWO8,2.6666666666666665,2.0548046676563256
CrystalFlow-gen,formula_NaTmMg2_relaxed.cif,-9.384751e-05,-6.632209607960358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTmMg2_relaxed.cif,0.124982566,NaTmMg2,8.0,0.0
CrystalFlow-gen,formula_NdSmGe7_relaxed.cif,-0.00019159168,-0.228886691838004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSmGe7_relaxed.cif,-0.45040888,NdSmGe7,5.444444444444445,2.7932900199947857
CrystalFlow-gen,formula_NdS2_relaxed.cif,0.0019818582,-5.82778342853309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdS2_relaxed.cif,-1.9775585,NdS2,6.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_NdZrO3_relaxed.cif,1.0011187,-1.3201774331173113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdZrO3_relaxed.cif,-3.6099608,NdZrO3,2.8,1.5362291495737217
CrystalFlow-gen,formula_NaGa_relaxed.cif,-0.002155237,-1.217843713418144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaGa_relaxed.cif,-0.17461345,NaGa,6.666666666666667,4.268749491621899
CrystalFlow-gen,formula_Nd9Cr3Sb8_relaxed.cif,-0.00083974004,-0.0372466535134981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd9Cr3Sb8_relaxed.cif,-0.86718905,Nd9Cr3Sb8,4.45,2.2242976419535223
CrystalFlow-gen,formula_Os3O7_relaxed.cif,-0.0028500035,-0.4909555537197126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Os3O7_relaxed.cif,-1.3753673,Os3O7,2.7,1.1
CrystalFlow-gen,formula_NaLa2NdAl2SiH2O11_relaxed.cif,0.9997572,-0.3986834198543352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLa2NdAl2SiH2O11_relaxed.cif,-3.1416404,NaLa2NdAl2SiH2O11,1.9,1.2206555615733703
CrystalFlow-gen,formula_Pr(FeGe)2_relaxed.cif,-0.0014206842,-0.9673435782598424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(FeGe)2_relaxed.cif,-0.4139121,Pr(FeGe)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Pr4InSi3Pt4_relaxed.cif,0.00030877814,-0.0170015351348336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4InSi3Pt4_relaxed.cif,-1.0175302,Pr4InSi3Pt4,5.0,2.886751345948129
CrystalFlow-gen,formula_PmThNp2_relaxed.cif,-7.428229e-05,-0.2242208377148366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmThNp2_relaxed.cif,0.07852046,PmThNp2,1.75,0.4330127018922193
CrystalFlow-gen,formula_Nd3S2O_relaxed.cif,0.00049862266,-0.1398203524868177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3S2O_relaxed.cif,-2.5822577,Nd3S2O,3.6666666666666665,1.7950549357115013
CrystalFlow-gen,formula_Ni4PtF13_relaxed.cif,1.0009891,-0.0506056787299289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni4PtF13_relaxed.cif,-1.8825254,Ni4PtF13,2.888888888888889,1.286204100310025
CrystalFlow-gen,formula_NdSi3_relaxed.cif,0.0005809739,-1.2560039531357116e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSi3_relaxed.cif,-0.42978197,NdSi3,7.0,2.9154759474226504
CrystalFlow-gen,formula_Ni4O3_relaxed.cif,0.0004233122,-0.1162626310782398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni4O3_relaxed.cif,-0.5732469,Ni4O3,4.142857142857143,1.1866605518454392
CrystalFlow-gen,formula_NaSn3_relaxed.cif,-0.00012457371,-0.0157292441283853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSn3_relaxed.cif,-0.1317625,NaSn3,12.0,0.0
CrystalFlow-gen,formula_Pr3YAu4_relaxed.cif,-0.00013229996,-0.5931523162107463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3YAu4_relaxed.cif,-0.7609587,Pr3YAu4,6.3125,2.0530084632071053
CrystalFlow-gen,formula_NaZr2P2O11_relaxed.cif,1.0002874,-1.159642418712952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaZr2P2O11_relaxed.cif,-2.750208,NaZr2P2O11,2.1875,1.6286017775994228
CrystalFlow-gen,formula_Pb7O13_relaxed.cif,1.0005893,-0.1192690099587096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pb7O13_relaxed.cif,-1.24056,Pb7O13,2.8,1.2884098726725126
CrystalFlow-gen,formula_Pr3Fe(CuGe2)2_relaxed.cif,-0.0006350167,-0.0483292090843756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Fe(CuGe2)2_relaxed.cif,-0.5980325,Pr3Fe(CuGe2)2,3.2,2.481934729198171
CrystalFlow-gen,formula_Nd4Ag2P2(SO)3_relaxed.cif,0.9993497,-0.3681655428993037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4Ag2P2(SO)3_relaxed.cif,-2.0269418,Nd4Ag2P2(SO)3,2.7857142857142856,1.9704448891619601
CrystalFlow-gen,formula_NdNbGa2_relaxed.cif,0.0018880777,-9.337145680177708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdNbGa2_relaxed.cif,-0.4835313,NdNbGa2,5.5,0.5
CrystalFlow-gen,formula_NdAlGa_relaxed.cif,5.8677047e-05,-8.80487891747581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdAlGa_relaxed.cif,-0.59487265,NdAlGa,6.0,4.242640687119285
CrystalFlow-gen,formula_NaMgZr2O6_relaxed.cif,0.99627507,-0.1238650911159049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaMgZr2O6_relaxed.cif,-3.0740697,NaMgZr2O6,4.4,1.1135528725660042
CrystalFlow-gen,formula_NaLi2CaPr2Se5S3_relaxed.cif,1.0007385,-0.033468687567882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi2CaPr2Se5S3_relaxed.cif,-1.6513882,NaLi2CaPr2Se5S3,2.7857142857142856,1.6552328894652095
CrystalFlow-gen,formula_NbNi2F9_relaxed.cif,1.0005882,-0.6567162588419598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbNi2F9_relaxed.cif,-2.6502516,NbNi2F9,2.6666666666666665,1.4337208778404378
CrystalFlow-gen,formula_PbBr2_relaxed.cif,0.9985775,-0.8490516594934436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PbBr2_relaxed.cif,-0.91116893,PbBr2,3.0,1.4719601443879744
CrystalFlow-gen,formula_Pr(CrSi)2_relaxed.cif,-0.00077884644,-2.358542458611488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(CrSi)2_relaxed.cif,-0.38703656,Pr(CrSi)2,6.4,4.800000000000001
CrystalFlow-gen,formula_NpAl13_relaxed.cif,0.0010080338,-0.0446188128358024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpAl13_relaxed.cif,-0.04683031,NpAl13,8.142857142857142,1.6413036132965795
CrystalFlow-gen,formula_PdPt_relaxed.cif,-0.00033371896,-2.550126467111344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdPt_relaxed.cif,-0.04997936,PdPt,12.0,0.0
CrystalFlow-gen,formula_Ni3Bi5O12_relaxed.cif,0.9994714,-0.1008990286337029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3Bi5O12_relaxed.cif,-1.3802229,Ni3Bi5O12,3.2,1.4
CrystalFlow-gen,formula_NaTbAu_relaxed.cif,-0.0009825081,-0.0313308188480766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTbAu_relaxed.cif,-0.4808462,NaTbAu,4.666666666666667,1.699673171197595
CrystalFlow-gen,formula_Nb7Al4Co9_relaxed.cif,0.0001951456,-0.0192820762151193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb7Al4Co9_relaxed.cif,-0.3272677,Nb7Al4Co9,4.9,2.4474476501040834
CrystalFlow-gen,formula_NbSn2MoS4_relaxed.cif,0.00082135573,-0.5693440860958043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbSn2MoS4_relaxed.cif,-0.9906064,NbSn2MoS4,3.125,1.5360257159305635
CrystalFlow-gen,formula_NaSc_relaxed.cif,-0.001270026,-1.282685030068221e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSc_relaxed.cif,0.38552162,NaSc,6.5,2.958039891549808
CrystalFlow-gen,formula_Pm2AlGe_relaxed.cif,4.094839e-05,-6.192293305380325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2AlGe_relaxed.cif,-0.5587357,Pm2AlGe,4.5,1.5
CrystalFlow-gen,formula_Nd2AgIr_relaxed.cif,3.9570034e-05,-3.070187236179523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2AgIr_relaxed.cif,-0.4175885,Nd2AgIr,8.0,0.0
CrystalFlow-gen,formula_Nb4VTe5_relaxed.cif,0.0008388832,-0.0844591353540458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb4VTe5_relaxed.cif,-0.5521023,Nb4VTe5,5.3,2.0024984394500787
CrystalFlow-gen,formula_Nd4Fe3NiO12_relaxed.cif,0.9990134,-0.2091961971633645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4Fe3NiO12_relaxed.cif,-2.4931955,Nd4Fe3NiO12,2.7,1.452583904633395
CrystalFlow-gen,formula_Nd2CuSn3_relaxed.cif,0.00051528215,-0.4006608107702484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2CuSn3_relaxed.cif,-0.65085083,Nd2CuSn3,5.166666666666667,4.2196629670573875
CrystalFlow-gen,formula_Nd2AlGe_relaxed.cif,0.00016031414,-0.1370746839951788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2AlGe_relaxed.cif,-0.6716323,Nd2AlGe,4.5,2.5
CrystalFlow-gen,formula_Nd2CoSi2_relaxed.cif,0.00032889843,-1.3443752923465376e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2CoSi2_relaxed.cif,-0.5838315,Nd2CoSi2,6.0,4.09878030638384
CrystalFlow-gen,formula_PaGeS_relaxed.cif,-0.0014814362,-2.86367533721521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PaGeS_relaxed.cif,-1.1788338,PaGeS,2.0,1.4142135623730951
CrystalFlow-gen,formula_NaTi2(SO4)2_relaxed.cif,0.9995128,-1.1770683255338608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTi2(SO4)2_relaxed.cif,-2.4893453,NaTi2(SO4)2,1.5384615384615385,0.7457969011409736
CrystalFlow-gen,formula_Nd(BRh)5_relaxed.cif,-0.0003934577,-0.5623430881639491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(BRh)5_relaxed.cif,-0.52751565,Nd(BRh)5,3.272727272727273,1.1354541815269814
CrystalFlow-gen,formula_NaY2SnO6_relaxed.cif,1.0007939,-0.7366118736655509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaY2SnO6_relaxed.cif,-3.0019314,NaY2SnO6,3.5,1.746424919657298
CrystalFlow-gen,formula_Nd3Si2SnIr4_relaxed.cif,0.00088118017,-1.2196002488230997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Si2SnIr4_relaxed.cif,-0.8792467,Nd3Si2SnIr4,3.7,1.7349351572897473
CrystalFlow-gen,formula_NbAl7_relaxed.cif,0.0011345819,-0.0949963169501802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbAl7_relaxed.cif,-0.24675082,NbAl7,9.625,0.8569568250501305
CrystalFlow-gen,formula_NaHfS2_relaxed.cif,5.8293343e-05,-7.823565329898362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaHfS2_relaxed.cif,-1.8062958,NaHfS2,6.0,0.0
CrystalFlow-gen,formula_Pr3Co2Sn2O13_relaxed.cif,0.9977691,-0.0946097724730923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Co2Sn2O13_relaxed.cif,-2.3152475,Pr3Co2Sn2O13,2.8,1.9899748742132397
CrystalFlow-gen,formula_NdCuGe_relaxed.cif,-0.0005580075,-0.0600284080721448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCuGe_relaxed.cif,-0.6252116,NdCuGe,6.0,4.242640687119285
CrystalFlow-gen,formula_NaLa5Sc3O11_relaxed.cif,1.0003345,-0.1159280283968962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLa5Sc3O11_relaxed.cif,-3.6136177,NaLa5Sc3O11,2.5,1.161895003862225
CrystalFlow-gen,formula_PaAsO_relaxed.cif,-0.0019054003,-8.55011651847328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PaAsO_relaxed.cif,-2.3708751,PaAsO,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Nd(As3Os)4_relaxed.cif,-0.00041969866,-0.0237842521727266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(As3Os)4_relaxed.cif,-0.2566061,Nd(As3Os)4,4.0,1.2833778958394957
CrystalFlow-gen,formula_Nd2ZnCrIn_relaxed.cif,0.0003075227,-0.5653503751774133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2ZnCrIn_relaxed.cif,-0.12342997,Nd2ZnCrIn,3.6,2.0591260281974
CrystalFlow-gen,formula_Pd5Cl3_relaxed.cif,0.0033800863,-0.0153852525640071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd5Cl3_relaxed.cif,-0.41534778,Pd5Cl3,2.0625,0.7473912964438374
CrystalFlow-gen,formula_NaTmPb2_relaxed.cif,-0.0012093969,-0.5502777153382594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTmPb2_relaxed.cif,-0.30189747,NaTmPb2,12.0,0.0
CrystalFlow-gen,formula_Nd4SmTl2S7_relaxed.cif,0.9994943,-0.0437674852689411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4SmTl2S7_relaxed.cif,-1.9650184,Nd4SmTl2S7,4.928571428571429,1.386891988496257
CrystalFlow-gen,formula_NaLaB5O7_relaxed.cif,1.0002627,-0.2889519223879286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLaB5O7_relaxed.cif,-2.6536193,NaLaB5O7,1.7857142857142858,0.860113898485164
CrystalFlow-gen,formula_NdBrO_relaxed.cif,1.0002835,-0.5145414842110938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdBrO_relaxed.cif,-3.0957265,NdBrO,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_PmHo_relaxed.cif,-0.00063700974,-0.2155626055802673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmHo_relaxed.cif,0.020007223,PmHo,12.0,0.0
CrystalFlow-gen,formula_NbAgP3Se5_relaxed.cif,0.9986155,-0.1737125904382556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbAgP3Se5_relaxed.cif,-0.50598013,NbAgP3Se5,2.3,1.4177446878757827
CrystalFlow-gen,formula_NdEr(SiAg)2_relaxed.cif,-0.00031825528,-0.2196138644051043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdEr(SiAg)2_relaxed.cif,-0.5020169,NdEr(SiAg)2,5.5,1.8929694486000912
CrystalFlow-gen,formula_NbTl(Te3Pd)4_relaxed.cif,0.0015975833,-0.0457128234083413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbTl(Te3Pd)4_relaxed.cif,-0.51849955,NbTl(Te3Pd)4,3.0,1.2909944487358056
CrystalFlow-gen,formula_NaMnO2_relaxed.cif,0.999601,-5.8701234068194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaMnO2_relaxed.cif,-1.9896498,NaMnO2,3.5,1.6583123951777
CrystalFlow-gen,formula_Nb9Ge2_relaxed.cif,0.00049328804,-1.0288941462657937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb9Ge2_relaxed.cif,-0.24503808,Nb9Ge2,5.636363636363637,2.384523099746182
CrystalFlow-gen,formula_NdSmCd2_relaxed.cif,-0.0006048754,-6.037626444321874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSmCd2_relaxed.cif,-0.3298626,NdSmCd2,8.0,0.0
CrystalFlow-gen,formula_Nb2VZn_relaxed.cif,0.0018023252,-0.0054504500944371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2VZn_relaxed.cif,-0.010122359,Nb2VZn,6.875,2.2603926650031405
CrystalFlow-gen,formula_NaY3F6_relaxed.cif,1.0024916,-0.0365698038236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaY3F6_relaxed.cif,-3.5625145,NaY3F6,3.5,1.284523257866513
CrystalFlow-gen,formula_NdTa2NbO7_relaxed.cif,1.0015367,-0.1349434081227374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdTa2NbO7_relaxed.cif,-3.0971434,NdTa2NbO7,2.909090909090909,1.443137078762504
CrystalFlow-gen,formula_Nd(Ni2Sn)4_relaxed.cif,-0.00022554025,-0.0232312187826858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(Ni2Sn)4_relaxed.cif,-0.29981905,Nd(Ni2Sn)4,6.846153846153846,1.0262818510866412
CrystalFlow-gen,formula_NdInAu2_relaxed.cif,0.00021285191,-3.2022798362265414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdInAu2_relaxed.cif,-0.64347637,NdInAu2,8.0,0.0
CrystalFlow-gen,formula_NaSiIrRh3_relaxed.cif,-0.0014250278,-1.9646558537394307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSiIrRh3_relaxed.cif,-0.20142479,NaSiIrRh3,9.0,2.160246899469287
CrystalFlow-gen,formula_Nd2In3Fe3(CuSi)2_relaxed.cif,-4.7929585e-05,-0.796950818284727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2In3Fe3(CuSi)2_relaxed.cif,-0.28261542,Nd2In3Fe3(CuSi)2,4.5,2.101586702153082
CrystalFlow-gen,formula_NbZn4S7_relaxed.cif,0.99820936,-0.3162546722148017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbZn4S7_relaxed.cif,-1.1231682,NbZn4S7,2.75,0.924211375534118
CrystalFlow-gen,formula_NaTbS2_relaxed.cif,0.9991764,-0.3466117974305167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTbS2_relaxed.cif,-1.8744004,NaTbS2,2.25,1.299038105676658
CrystalFlow-gen,formula_PmTmRu2_relaxed.cif,-0.0013458803,-7.490813733194335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmTmRu2_relaxed.cif,-0.29757583,PmTmRu2,8.0,0.0
CrystalFlow-gen,formula_NdTa2CrGa2_relaxed.cif,0.0013487376,-0.0624141449850087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdTa2CrGa2_relaxed.cif,-0.16845094,NdTa2CrGa2,7.666666666666667,3.7267799624996485
CrystalFlow-gen,formula_Pr5(PdPb)2_relaxed.cif,-0.0004001148,-0.0275993866771247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr5(PdPb)2_relaxed.cif,-0.62238216,Pr5(PdPb)2,3.5555555555555554,2.165954298846436
CrystalFlow-gen,formula_Nb3Tc_relaxed.cif,0.0011395775,-8.674435499172531e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Tc_relaxed.cif,-0.16872098,Nb3Tc,8.0,0.0
CrystalFlow-gen,formula_Pr2Zn3(RuO4)3_relaxed.cif,0.9960921,-0.820551359797365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Zn3(RuO4)3_relaxed.cif,-2.0145025,Pr2Zn3(RuO4)3,2.95,1.16081867662439
CrystalFlow-gen,formula_Pr2ReOs3_relaxed.cif,-0.0013384633,-0.023261012376273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2ReOs3_relaxed.cif,-0.059453025,Pr2ReOs3,6.0,4.242640687119285
CrystalFlow-gen,formula_PdF3_relaxed.cif,0.0017497577,-1.9833788405827868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdF3_relaxed.cif,-1.6344467,PdF3,3.0,1.7320508075688772
CrystalFlow-gen,formula_NbRh4O5_relaxed.cif,0.9988477,-0.0919215997399596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbRh4O5_relaxed.cif,-1.2893595,NbRh4O5,2.6,0.8
CrystalFlow-gen,formula_NaSi2SnP_relaxed.cif,0.001669053,-1.4012041233577963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSi2SnP_relaxed.cif,-0.107135415,NaSi2SnP,3.0,0.0
CrystalFlow-gen,formula_Ni2PbS2_relaxed.cif,-0.0005901791,-9.085405189125516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni2PbS2_relaxed.cif,-0.58830273,Ni2PbS2,4.8,3.6
CrystalFlow-gen,formula_Nb3V9As5_relaxed.cif,-8.035451e-06,-0.0972726499790839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3V9As5_relaxed.cif,-0.4436105,Nb3V9As5,4.9411764705882355,1.8620225636875782
CrystalFlow-gen,formula_NaSi2Br7_relaxed.cif,0.99750173,-0.3326360904489231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSi2Br7_relaxed.cif,-1.2193972,NaSi2Br7,1.8,1.2489995996796797
CrystalFlow-gen,formula_Pr(MnGe)2_relaxed.cif,-0.0011563227,-1.0100793332879689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(MnGe)2_relaxed.cif,-0.4181224,Pr(MnGe)2,5.2,1.469693845669907
CrystalFlow-gen,formula_NaSrZnN2_relaxed.cif,0.008089531,-0.0578593016566956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSrZnN2_relaxed.cif,-0.22655669,NaSrZnN2,3.8,1.16619037896906
CrystalFlow-gen,formula_Nd5(Si3Pd2)3_relaxed.cif,0.0009692237,-0.3323562743613988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd5(Si3Pd2)3_relaxed.cif,-0.8755375,Nd5(Si3Pd2)3,4.75,2.2332711434127295
CrystalFlow-gen,formula_Pr5Ga9_relaxed.cif,-8.992851e-05,-0.0240370060318894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr5Ga9_relaxed.cif,-0.62397367,Pr5Ga9,4.857142857142857,2.19925775976295
CrystalFlow-gen,formula_NdMnNiSn2_relaxed.cif,-1.6916543e-05,-0.0511032022700854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdMnNiSn2_relaxed.cif,-0.3740425,NdMnNiSn2,4.4,1.3564659966250536
CrystalFlow-gen,formula_Pm3Dy_relaxed.cif,-0.00086922944,-0.4380920732724842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm3Dy_relaxed.cif,0.026664212,Pm3Dy,12.0,0.0
CrystalFlow-gen,formula_Nd2In5Ni_relaxed.cif,0.00043177977,-0.9123443721115624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2In5Ni_relaxed.cif,-0.4166865,Nd2In5Ni,12.0,0.0
CrystalFlow-gen,formula_Nb6VGa2NiMo2_relaxed.cif,0.0018329807,-0.0518013624720778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb6VGa2NiMo2_relaxed.cif,-0.20998383,Nb6VGa2NiMo2,7.666666666666667,1.178511301977579
CrystalFlow-gen,formula_NiPb2Br2O7_relaxed.cif,0.999879,-0.1248794619638413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiPb2Br2O7_relaxed.cif,-0.88849795,NiPb2Br2O7,2.3333333333333335,1.3743685418725535
CrystalFlow-gen,formula_Nd4MnSn8_relaxed.cif,0.000809364,-1.3949848058694938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4MnSn8_relaxed.cif,-0.5754928,Nd4MnSn8,4.461538461538462,2.8179475513868004
CrystalFlow-gen,formula_Ni3AsN_relaxed.cif,-6.1392784e-06,-0.0554857148266078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3AsN_relaxed.cif,-0.07008534,Ni3AsN,2.4,1.8
CrystalFlow-gen,formula_P2Pd3PtO12_relaxed.cif,0.0019048415,-0.0537071168442471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P2Pd3PtO12_relaxed.cif,-1.3674748,P2Pd3PtO12,2.2777777777777777,1.520436909267112
CrystalFlow-gen,formula_Pd3Se_relaxed.cif,0.0004923567,-0.0257024232596668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd3Se_relaxed.cif,-0.23323248,Pd3Se,2.5,1.5
CrystalFlow-gen,formula_Nb3Pb3SBr6O7_relaxed.cif,0.99884474,-0.8299386971779199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Pb3SBr6O7_relaxed.cif,-1.8342512,Nb3Pb3SBr6O7,1.45,0.5894913061275798
CrystalFlow-gen,formula_NbV4Cr_relaxed.cif,-0.0022743791,-8.694446735113687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbV4Cr_relaxed.cif,-0.077597655,NbV4Cr,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_NdGa_relaxed.cif,0.00015196577,-0.7366361428612226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGa_relaxed.cif,-0.5666467,NdGa,4.0,2.669269563007828
CrystalFlow-gen,formula_Pr3Pt11_relaxed.cif,-0.0011081696,-0.0147992237026934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Pt11_relaxed.cif,-0.77878344,Pr3Pt11,6.071428571428571,1.3343958351621001
CrystalFlow-gen,formula_Pm5HoTm2_relaxed.cif,-0.00059034675,-0.2590777119522465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm5HoTm2_relaxed.cif,0.111261904,Pm5HoTm2,7.25,0.9682458365518543
CrystalFlow-gen,formula_Nb3FeO8_relaxed.cif,0.99938583,-0.0823234131608714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3FeO8_relaxed.cif,-2.7405343,Nb3FeO8,3.75,1.299038105676658
CrystalFlow-gen,formula_NdCuSi_relaxed.cif,-0.0003034994,-1.134193198210054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCuSi_relaxed.cif,-0.61559725,NdCuSi,6.0,4.242640687119285
CrystalFlow-gen,formula_Nd2YSn4Ir3_relaxed.cif,0.0016953424,-0.0460492866898229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2YSn4Ir3_relaxed.cif,-0.7371619,Nd2YSn4Ir3,4.2,1.6
CrystalFlow-gen,formula_NdCo4Ni_relaxed.cif,-0.0022089481,-7.864952177887975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCo4Ni_relaxed.cif,-0.095322795,NdCo4Ni,7.666666666666667,1.3743685418725535
CrystalFlow-gen,formula_Nd2Ge4Ir3Ru_relaxed.cif,0.0013525486,-0.1947165712844352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Ge4Ir3Ru_relaxed.cif,-0.66114867,Nd2Ge4Ir3Ru,5.1,2.071231517720798
CrystalFlow-gen,formula_Nb8B3N5_relaxed.cif,0.0004128255,-3.2541659499427484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb8B3N5_relaxed.cif,-0.9253087,Nb8B3N5,4.0,1.224744871391589
CrystalFlow-gen,formula_Ni3Se_relaxed.cif,8.3208084e-05,-2.458953910636376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3Se_relaxed.cif,0.055857614,Ni3Se,8.0,1.0
CrystalFlow-gen,formula_Pb2Br9_relaxed.cif,0.9983784,-0.1662124071029781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pb2Br9_relaxed.cif,-0.85534954,Pb2Br9,2.272727272727273,1.4200453956193917
CrystalFlow-gen,formula_NaInAg2_relaxed.cif,-0.001839228,-0.2827658359060082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaInAg2_relaxed.cif,-0.09103057,NaInAg2,8.0,0.0
CrystalFlow-gen,formula_Nb3Si2Ni_relaxed.cif,0.0006732866,-0.0595599715083952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Si2Ni_relaxed.cif,-0.6285189,Nb3Si2Ni,4.25,2.277608394786075
CrystalFlow-gen,formula_PdPtO2_relaxed.cif,-0.0031128824,-8.724377961554216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdPtO2_relaxed.cif,-0.41118598,PdPtO2,5.0,0.0
CrystalFlow-gen,formula_NdTmAgIr_relaxed.cif,-0.00037220865,-7.620686513180285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdTmAgIr_relaxed.cif,-0.53234553,NdTmAgIr,8.0,0.0
CrystalFlow-gen,formula_NaEu_relaxed.cif,-0.002484627,-6.76612703614686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaEu_relaxed.cif,0.016822264,NaEu,10.0,0.0
CrystalFlow-gen,formula_P4SN4O11_relaxed.cif,1.0008723,-0.9064518529803356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P4SN4O11_relaxed.cif,-1.5612888,P4SN4O11,1.7,0.8426149773176358
CrystalFlow-gen,formula_PmMgCd2_relaxed.cif,-0.0009009242,-9.916375879609148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmMgCd2_relaxed.cif,-0.29821014,PmMgCd2,8.0,0.0
CrystalFlow-gen,formula_Ni3Bi3Te3Se_relaxed.cif,-0.00018209964,-0.0562132772979067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3Bi3Te3Se_relaxed.cif,-0.31016958,Ni3Bi3Te3Se,2.2,0.9797958971132713
CrystalFlow-gen,formula_Ni2As3S_relaxed.cif,-0.0012066625,-0.0340712132833385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni2As3S_relaxed.cif,-0.39290726,Ni2As3S,4.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_P3Rh2S_relaxed.cif,0.998731,-0.0640433021103487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P3Rh2S_relaxed.cif,-0.68889,P3Rh2S,2.8333333333333335,2.266911751455907
CrystalFlow-gen,formula_NaNb2Cd2F11_relaxed.cif,1.0006351,-0.435857945524339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaNb2Cd2F11_relaxed.cif,-3.0032682,NaNb2Cd2F11,2.125,1.7633419974582356
CrystalFlow-gen,formula_Ni(TeO3)2_relaxed.cif,1.0004815,-0.8867385473252565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni(TeO3)2_relaxed.cif,-1.3711822,Ni(TeO3)2,2.888888888888889,1.4098419489388356
CrystalFlow-gen,formula_NpSnRuCl_relaxed.cif,0.0013368875,-1.9167771558016884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpSnRuCl_relaxed.cif,-0.8207108,NpSnRuCl,2.75,0.4330127018922193
CrystalFlow-gen,formula_Nb2Rh5Pb3O5_relaxed.cif,-0.00029217452,-1.8206145659445905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2Rh5Pb3O5_relaxed.cif,-1.0869482,Nb2Rh5Pb3O5,2.933333333333333,1.4360439485692011
CrystalFlow-gen,formula_Pr3Er3(BO6)2_relaxed.cif,1.0007695,-0.6141216043715456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Er3(BO6)2_relaxed.cif,-3.6623833,Pr3Er3(BO6)2,2.85,1.82414363469547
CrystalFlow-gen,formula_NaLi2Sb2O7_relaxed.cif,0.9991996,-0.9097069868504318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi2Sb2O7_relaxed.cif,-1.8818934,NaLi2Sb2O7,3.25,1.1636866703140785
CrystalFlow-gen,formula_P10Se7S3_relaxed.cif,1.0008239,-0.3401314777328362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P10Se7S3_relaxed.cif,0.032368183,P10Se7S3,2.5,0.6708203932499369
CrystalFlow-gen,formula_NaMg4Ga_relaxed.cif,-2.6963651e-05,-0.2600351253708904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaMg4Ga_relaxed.cif,-0.10908362,NaMg4Ga,7.333333333333333,0.7453559924999298
CrystalFlow-gen,formula_Pa_relaxed.cif,0.0020136945,-0.440569183378062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pa_relaxed.cif,0.117506295,Pa,12.0,0.0
CrystalFlow-gen,formula_NdFe11Si_relaxed.cif,-0.00018180907,-2.8673326278521893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdFe11Si_relaxed.cif,-0.093696535,NdFe11Si,7.6923076923076925,4.139576629868834
CrystalFlow-gen,formula_Nb3O7F_relaxed.cif,1.0019755,-1.4528983912041231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3O7F_relaxed.cif,-3.048543,Nb3O7F,2.3636363636363638,1.5534552264213692
CrystalFlow-gen,formula_NaCrN2_relaxed.cif,-0.00034653023,-1.8950571510237944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaCrN2_relaxed.cif,-0.15324149,NaCrN2,3.375,1.3169567191065923
CrystalFlow-gen,formula_NbCl3_relaxed.cif,1.0006436,-0.1601406254930074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCl3_relaxed.cif,-1.7259898,NbCl3,3.0,1.7320508075688772
CrystalFlow-gen,formula_Nb3Co_relaxed.cif,0.0018620938,-0.3571209638195426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Co_relaxed.cif,-0.014667004,Nb3Co,8.0,0.0
CrystalFlow-gen,formula_NaGa5_relaxed.cif,-0.0013706088,-0.5818490140385609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaGa5_relaxed.cif,-0.14014807,NaGa5,7.666666666666667,1.7950549357115013
CrystalFlow-gen,formula_Pr3Ge_relaxed.cif,2.0895153e-05,-0.2280078290889219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Ge_relaxed.cif,-0.31408238,Pr3Ge,12.0,0.0
CrystalFlow-gen,formula_Pr3FeSi2_relaxed.cif,0.00010625273,-1.0823614918657865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3FeSi2_relaxed.cif,-0.3257797,Pr3FeSi2,5.0,3.7416573867739413
CrystalFlow-gen,formula_Pm2PdAu_relaxed.cif,-0.00050046295,-7.392200963152869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2PdAu_relaxed.cif,-0.7776942,Pm2PdAu,8.0,0.0
CrystalFlow-gen,formula_Nd2B5PdC3_relaxed.cif,0.0005565062,-0.1667085524626516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2B5PdC3_relaxed.cif,-0.3980893,Nd2B5PdC3,3.090909090909091,2.6095818353467863
CrystalFlow-gen,formula_PmDyPdRh_relaxed.cif,-0.0011028647,-0.5322475260825976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmDyPdRh_relaxed.cif,-0.8437449,PmDyPdRh,8.0,0.0
CrystalFlow-gen,formula_NdRe5P_relaxed.cif,-0.0018435121,-0.0405669537730947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdRe5P_relaxed.cif,-0.25117108,NdRe5P,4.785714285714286,2.1440472885433763
CrystalFlow-gen,formula_Nd2Co7Ge3_relaxed.cif,3.8906932e-05,-0.5363446732990809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Co7Ge3_relaxed.cif,-0.34244627,Nd2Co7Ge3,6.416666666666667,2.43099202430247
CrystalFlow-gen,formula_NaMn4Co2H2O11_relaxed.cif,0.002055589,-6.636278854053825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaMn4Co2H2O11_relaxed.cif,-1.6004791,NaMn4Co2H2O11,3.5,1.857417562100671
CrystalFlow-gen,formula_NaEu3_relaxed.cif,-0.0021114722,-5.6299920051270734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaEu3_relaxed.cif,0.012454525,NaEu3,8.0,0.0
CrystalFlow-gen,formula_NdCo4Pd_relaxed.cif,-0.0007462576,-1.0106350554705198e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCo4Pd_relaxed.cif,-0.1683432,NdCo4Pd,7.0,1.0
CrystalFlow-gen,formula_Pr3UB16_relaxed.cif,-0.000783138,-1.2217632238450878e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3UB16_relaxed.cif,-0.5460469,Pr3UB16,4.45,2.940663190506522
CrystalFlow-gen,formula_Nd2CoNi4O7_relaxed.cif,1.0000685,-0.082645113734665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2CoNi4O7_relaxed.cif,-1.6957823,Nd2CoNi4O7,2.9285714285714284,1.2226601977588347
CrystalFlow-gen,formula_Pr(SiPt)2_relaxed.cif,0.0003478974,-1.056787449366081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(SiPt)2_relaxed.cif,-1.0493675,Pr(SiPt)2,6.8,4.621688003316537
CrystalFlow-gen,formula_PbCO2_relaxed.cif,0.0016057752,-0.9567153100167876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PbCO2_relaxed.cif,-1.2470027,PbCO2,2.5,2.0615528128088303
CrystalFlow-gen,formula_Pr2HgRh_relaxed.cif,-0.0015927292,-0.330249497540021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2HgRh_relaxed.cif,-0.4860234,Pr2HgRh,8.0,0.0
CrystalFlow-gen,formula_Pr3Al5Ru2_relaxed.cif,-0.00082835555,-0.9450209443244176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Al5Ru2_relaxed.cif,-0.51766855,Pr3Al5Ru2,5.3,3.132091952673165
CrystalFlow-gen,formula_Nd3Cu(SiAu)3_relaxed.cif,0.00076024234,-0.4470747961541604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Cu(SiAu)3_relaxed.cif,-0.67945623,Nd3Cu(SiAu)3,4.0,2.0
CrystalFlow-gen,formula_Nb5Al4Si3Mo4_relaxed.cif,0.0011143163,-0.5581600562759004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5Al4Si3Mo4_relaxed.cif,-0.37104744,Nb5Al4Si3Mo4,7.3125,2.3377005261581303
CrystalFlow-gen,formula_Pr(SiPd)2_relaxed.cif,0.0014924034,-0.1926633321137333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(SiPd)2_relaxed.cif,-0.86968327,Pr(SiPd)2,5.4,3.5552777669262356
CrystalFlow-gen,formula_Nb3AlB_relaxed.cif,0.00087745115,-0.058729699999561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3AlB_relaxed.cif,-0.45197135,Nb3AlB,2.4,1.8547236990991407
CrystalFlow-gen,formula_NpB3_relaxed.cif,-0.0009834841,-0.006182648989664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpB3_relaxed.cif,-0.52749753,NpB3,4.5,2.1505813167606567
CrystalFlow-gen,formula_Nb3Rh5_relaxed.cif,-0.0012088418,-0.0606092495662065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Rh5_relaxed.cif,-0.4904762,Nb3Rh5,10.625,1.5761900266148114
CrystalFlow-gen,formula_NaSnXeBrCl6_relaxed.cif,0.99859846,-0.2993903129924841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSnXeBrCl6_relaxed.cif,-1.3086665,NaSnXeBrCl6,2.1,1.2206555615733703
CrystalFlow-gen,formula_POs2F11_relaxed.cif,0.99995327,-0.6610101680659939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_POs2F11_relaxed.cif,-2.3728166,POs2F11,1.5714285714285714,1.1157499537009508
CrystalFlow-gen,formula_NiGePt2_relaxed.cif,0.00043752044,-1.8846592455381483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiGePt2_relaxed.cif,-0.33318752,NiGePt2,12.0,0.0
CrystalFlow-gen,formula_NaTl2Pb_relaxed.cif,7.817894e-05,-0.4652383317389526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTl2Pb_relaxed.cif,-0.08291688,NaTl2Pb,9.0,0.0
CrystalFlow-gen,formula_NaTi2S4Cl3_relaxed.cif,0.9981755,-0.8464513441972625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTi2S4Cl3_relaxed.cif,-1.7005092,NaTi2S4Cl3,2.4,1.6852299546352716
CrystalFlow-gen,formula_NdAl2Au3_relaxed.cif,-3.8247555e-05,-0.0942000042576225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdAl2Au3_relaxed.cif,-0.6841413,NdAl2Au3,4.5,1.5
CrystalFlow-gen,formula_NbNi3_relaxed.cif,-0.0003810078,-0.0683695488972193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbNi3_relaxed.cif,-0.26390105,NbNi3,9.333333333333334,1.0274023338281626
CrystalFlow-gen,formula_NdSb_relaxed.cif,-7.2710216e-05,-5.598983012594383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSb_relaxed.cif,-1.2791373,NdSb,6.0,0.0
CrystalFlow-gen,formula_NbInS2_relaxed.cif,0.0010096878,-1.4859377146291126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbInS2_relaxed.cif,-1.1435771,NbInS2,5.0,4.123105625617661
CrystalFlow-gen,formula_Nd2ThTe4_relaxed.cif,-0.0005813539,-0.0607988968933577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2ThTe4_relaxed.cif,-1.611715,Nd2ThTe4,5.285714285714286,1.1605769149479945
CrystalFlow-gen,formula_NpO_relaxed.cif,-0.0004127361,6.619213868128395e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpO_relaxed.cif,-2.7577868,NpO,6.0,0.0
CrystalFlow-gen,formula_NdGe_relaxed.cif,-0.0005445443,-5.4769265583953256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGe_relaxed.cif,-0.8573501,NdGe,4.5,2.5
CrystalFlow-gen,formula_NaSbO2_relaxed.cif,-0.0025313646,-2.6474383317462897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSbO2_relaxed.cif,-1.8149021,NaSbO2,2.125,0.5994789404140899
CrystalFlow-gen,formula_Nd2Dy(Sn2Pd)2_relaxed.cif,0.0011364035,-0.7641590466695383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Dy(Sn2Pd)2_relaxed.cif,-0.7807474,Nd2Dy(Sn2Pd)2,5.111111111111111,2.4241582476968255
CrystalFlow-gen,formula_NaZrPd4_relaxed.cif,-0.0015707985,-0.0360028630412611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaZrPd4_relaxed.cif,-0.55676746,NaZrPd4,10.333333333333334,0.4714045207910317
CrystalFlow-gen,formula_Nb10Ge3Te4Mo3_relaxed.cif,0.0018722937,-0.7177312685888103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb10Ge3Te4Mo3_relaxed.cif,-0.3157994,Nb10Ge3Te4Mo3,6.5,1.7175564037317668
CrystalFlow-gen,formula_NaTbH3_relaxed.cif,1.0015925,-0.1621407302446202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTbH3_relaxed.cif,-0.51339436,NaTbH3,4.4,1.3564659966250536
CrystalFlow-gen,formula_Pr2Ge6Pd2Pt_relaxed.cif,0.00048475713,-0.0930597638568054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Ge6Pd2Pt_relaxed.cif,-0.6545402,Pr2Ge6Pd2Pt,5.0,2.335496832484569
CrystalFlow-gen,formula_Nb2B3Os_relaxed.cif,-0.0002532117,-0.4187512055722386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2B3Os_relaxed.cif,-0.12080476,Nb2B3Os,2.8333333333333335,1.7716909687891083
CrystalFlow-gen,formula_PbI3_relaxed.cif,1.0006267,-0.5261289112080035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PbI3_relaxed.cif,-0.5538906,PbI3,5.375,2.6896793489187516
CrystalFlow-gen,formula_NaLi5V3InO10_relaxed.cif,0.9992572,-0.1778379731751964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi5V3InO10_relaxed.cif,-2.3104556,NaLi5V3InO10,3.35,1.061838029079765
CrystalFlow-gen,formula_NbGa11Ir4_relaxed.cif,0.00026447326,-0.0304185440161569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbGa11Ir4_relaxed.cif,-0.45010483,NbGa11Ir4,4.875,1.6909686573085854
CrystalFlow-gen,formula_NaV2NiOF7_relaxed.cif,1.0008416,-0.2115693998083813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaV2NiOF7_relaxed.cif,-2.7968252,NaV2NiOF7,3.5,1.3844373104863459
CrystalFlow-gen,formula_NaY_relaxed.cif,-0.0013296753,-0.4216258919675803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaY_relaxed.cif,0.034492567,NaY,8.5,2.5
CrystalFlow-gen,formula_NaLiCoNi3O8_relaxed.cif,0.9995487,-0.0919979956347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLiCoNi3O8_relaxed.cif,-1.0539144,NaLiCoNi3O8,2.9285714285714284,1.486332289048915
CrystalFlow-gen,formula_Pr3B7Ir8_relaxed.cif,-0.00033993274,-0.038334211110242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3B7Ir8_relaxed.cif,-0.64053726,Pr3B7Ir8,3.388888888888889,1.8299632324445114
CrystalFlow-gen,formula_Pr3NdCo5Sn3_relaxed.cif,-0.0003222823,-0.0265836725529608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3NdCo5Sn3_relaxed.cif,-0.32898474,Pr3NdCo5Sn3,3.4166666666666665,1.6051133570215186
CrystalFlow-gen,formula_Nd3Cu4Te7_relaxed.cif,0.999236,-0.0326240261471143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Cu4Te7_relaxed.cif,-0.83141136,Nd3Cu4Te7,4.142857142857143,2.030381486221699
CrystalFlow-gen,formula_NbTe7_relaxed.cif,0.001457531,-1.8404972413880576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbTe7_relaxed.cif,-0.3202902,NbTe7,3.75,1.6393596310755
CrystalFlow-gen,formula_PdO_relaxed.cif,-0.0029721,-1.7425323329877718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdO_relaxed.cif,-0.7445234,PdO,4.0,0.0
CrystalFlow-gen,formula_Nb6O9F4_relaxed.cif,0.0011565126,-1.9276382974606308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb6O9F4_relaxed.cif,-2.8772352,Nb6O9F4,3.1052631578947367,1.1650496642725607
CrystalFlow-gen,formula_Nb5Si4W3_relaxed.cif,0.0017585568,-0.0552167164780536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5Si4W3_relaxed.cif,-0.44432098,Nb5Si4W3,8.083333333333334,1.1873172373979173
CrystalFlow-gen,formula_Ni11Sn5_relaxed.cif,0.0005541481,-1.2231910036728513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni11Sn5_relaxed.cif,-0.11670244,Ni11Sn5,8.0,3.2015621187164243
CrystalFlow-gen,formula_Nb9Al7Sn_relaxed.cif,0.0014545918,-0.6192535936860585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb9Al7Sn_relaxed.cif,-0.30122602,Nb9Al7Sn,7.705882352941177,1.2725475089872904
CrystalFlow-gen,formula_Nb2CrOs_relaxed.cif,0.0012767017,-1.2902667832765506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2CrOs_relaxed.cif,-0.1781982,Nb2CrOs,8.0,0.0
CrystalFlow-gen,formula_Nd2HoCo3Ge2_relaxed.cif,0.0002533272,-0.055525562206928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2HoCo3Ge2_relaxed.cif,-0.5191066,Nd2HoCo3Ge2,5.25,2.0463381929681126
CrystalFlow-gen,formula_NdAu3_relaxed.cif,0.00038101897,-0.6772573014066189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdAu3_relaxed.cif,-0.67123485,NdAu3,11.5,0.5
CrystalFlow-gen,formula_Nd4FeSi8Ni_relaxed.cif,0.00045521185,-0.0752346384241466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4FeSi8Ni_relaxed.cif,-0.6229205,Nd4FeSi8Ni,5.285714285714286,2.864276807966203
CrystalFlow-gen,formula_PmMgPd2_relaxed.cif,-0.00041426346,-0.5193034881590749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmMgPd2_relaxed.cif,-0.7202283,PmMgPd2,8.0,0.0
CrystalFlow-gen,formula_NdU3B16_relaxed.cif,-0.00065632164,-0.0400284139875642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdU3B16_relaxed.cif,-0.53796446,NdU3B16,5.0,3.3166247903554
CrystalFlow-gen,formula_NbMo2S11_relaxed.cif,1.000295,-0.1633776958739893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbMo2S11_relaxed.cif,-0.92304003,NbMo2S11,1.5714285714285714,0.7284313590846836
CrystalFlow-gen,formula_NaDyNbV4O13_relaxed.cif,1.0004663,-0.4852223280710421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaDyNbV4O13_relaxed.cif,-2.700269,NaDyNbV4O13,1.95,1.0712142642814275
CrystalFlow-gen,formula_Pd5O7_relaxed.cif,-0.0017529912,-0.0772423091942337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd5O7_relaxed.cif,-0.77416897,Pd5O7,3.5,0.8660254037844386
CrystalFlow-gen,formula_Pr4Zr3S13_relaxed.cif,1.0001329,-0.8846812329047339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4Zr3S13_relaxed.cif,-2.0528133,Pr4Zr3S13,3.35,1.9306734576307825
CrystalFlow-gen,formula_PIO4_relaxed.cif,0.9980254,-0.6098906930109282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PIO4_relaxed.cif,-1.7576197,PIO4,2.0,1.4142135623730951
CrystalFlow-gen,formula_Ni4Sn15Pt_relaxed.cif,0.0009500943,-0.0192446041769221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni4Sn15Pt_relaxed.cif,-0.17629613,Ni4Sn15Pt,3.35,2.329699551444349
CrystalFlow-gen,formula_NaFeCu5O9_relaxed.cif,0.0005946532,-2.181159578120216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaFeCu5O9_relaxed.cif,-1.1067969,NaFeCu5O9,3.375,0.9270248108869579
CrystalFlow-gen,formula_Np2PaAl3_relaxed.cif,0.0006654896,-0.6796374771942061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Np2PaAl3_relaxed.cif,-0.031782955,Np2PaAl3,2.5,0.5
CrystalFlow-gen,formula_NaLi2Ni2SO6_relaxed.cif,1.0000302,-1.5771999926710845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi2Ni2SO6_relaxed.cif,-1.5978435,NaLi2Ni2SO6,2.5833333333333335,1.1873172373979175
CrystalFlow-gen,formula_PmScZn2_relaxed.cif,-0.0011575967,-6.973796494081969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmScZn2_relaxed.cif,-0.34660268,PmScZn2,8.0,0.0
CrystalFlow-gen,formula_Nb2O5_relaxed.cif,0.9997308,-1.4393490696413491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2O5_relaxed.cif,-2.9246562,Nb2O5,1.7142857142857142,0.880630571852711
CrystalFlow-gen,formula_PmTmTlHg_relaxed.cif,-0.0013001934,-6.087722514290068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmTmTlHg_relaxed.cif,-0.39409405,PmTmTlHg,8.0,0.0
CrystalFlow-gen,formula_NdInRh2_relaxed.cif,-0.00073091313,-8.423394317920242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdInRh2_relaxed.cif,-0.63319254,NdInRh2,8.0,0.0
CrystalFlow-gen,formula_NdH5Pd2_relaxed.cif,-0.0008784756,-0.0298856407870451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdH5Pd2_relaxed.cif,-0.46323967,NdH5Pd2,2.625,1.0532687216470449
CrystalFlow-gen,formula_Pm2AlSi_relaxed.cif,0.0005495697,-2.4012902947540864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2AlSi_relaxed.cif,-0.46614718,Pm2AlSi,12.0,0.0
CrystalFlow-gen,formula_Nd2SiAg2Sn_relaxed.cif,0.0005001016,-0.340012262853566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2SiAg2Sn_relaxed.cif,-0.5410097,Nd2SiAg2Sn,4.0,2.7688746209726918
CrystalFlow-gen,formula_NdScNi4_relaxed.cif,-8.228421e-05,-0.6014631992667027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdScNi4_relaxed.cif,-0.42302135,NdScNi4,6.333333333333333,2.1343747458109497
CrystalFlow-gen,formula_Np2UIn5Sn_relaxed.cif,0.000117219985,-2.698373234559877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Np2UIn5Sn_relaxed.cif,-0.065735534,Np2UIn5Sn,4.444444444444445,2.4993826398226653
CrystalFlow-gen,formula_Pr2Bi2O7_relaxed.cif,0.9988018,-1.6745482213701766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Bi2O7_relaxed.cif,-2.5067232,Pr2Bi2O7,2.909090909090909,1.6211413181933645
CrystalFlow-gen,formula_Pm2Sn3Bi_relaxed.cif,0.00059230626,-0.1296039284355452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2Sn3Bi_relaxed.cif,-0.5726806,Pm2Sn3Bi,4.833333333333333,1.674979270186815
CrystalFlow-gen,formula_Nb2V4SnIr_relaxed.cif,0.00042957067,-0.0154246737758423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2V4SnIr_relaxed.cif,-0.2043522,Nb2V4SnIr,6.625,1.9324531042175384
CrystalFlow-gen,formula_NbSe_relaxed.cif,0.0018434115,-3.219254622690246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbSe_relaxed.cif,-0.12784377,NbSe,6.0,0.0
CrystalFlow-gen,formula_NdCo2Si_relaxed.cif,-0.00011921674,-7.050383215680534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCo2Si_relaxed.cif,-0.42827818,NdCo2Si,6.25,2.7726341266023544
CrystalFlow-gen,formula_NiSn(SbO3)2_relaxed.cif,0.9963474,-0.3601431458286664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiSn(SbO3)2_relaxed.cif,-1.7426529,NiSn(SbO3)2,3.2,0.9797958971132713
CrystalFlow-gen,formula_Ni3Pd_relaxed.cif,0.0010541677,-5.9028157188740895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3Pd_relaxed.cif,-0.01646322,Ni3Pd,12.0,0.0
CrystalFlow-gen,formula_Pr3Ga2Pd3_relaxed.cif,-0.00082112476,-0.0160869166022668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Ga2Pd3_relaxed.cif,-0.8065467,Pr3Ga2Pd3,4.4375,1.9990231989649345
CrystalFlow-gen,formula_Nb2Ru4S11_relaxed.cif,0.0056474246,-0.0889939955190093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2Ru4S11_relaxed.cif,-0.99372935,Nb2Ru4S11,3.411764705882353,1.2394886768062046
CrystalFlow-gen,formula_Ni2SnRu_relaxed.cif,-0.00047294423,-7.205233688787525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni2SnRu_relaxed.cif,-0.1216767,Ni2SnRu,12.0,0.0
CrystalFlow-gen,formula_Pr3Co2Ge4Ir3_relaxed.cif,0.00014935434,-0.0429995779336429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Co2Ge4Ir3_relaxed.cif,-0.6227627,Pr3Co2Ge4Ir3,4.75,1.8314384146529925
CrystalFlow-gen,formula_NaTi3Cl11O_relaxed.cif,1.0000063,-0.7572425799768803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTi3Cl11O_relaxed.cif,-2.1116788,NaTi3Cl11O,1.375,0.8569568250501305
CrystalFlow-gen,formula_Pr2DyFeSeClO2_relaxed.cif,1.7978251e-05,-0.1831092486551393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2DyFeSeClO2_relaxed.cif,-2.292238,Pr2DyFeSeClO2,2.625,1.3169567191065923
CrystalFlow-gen,formula_Nd(SiAu)2_relaxed.cif,0.0018687099,-9.393633596199309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(SiAu)2_relaxed.cif,-0.6064061,Nd(SiAu)2,5.2,5.5641710972974225
CrystalFlow-gen,formula_NdIn4CoSn_relaxed.cif,0.0009613931,-1.1113462228528144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdIn4CoSn_relaxed.cif,-0.163414,NdIn4CoSn,4.142857142857143,2.849991049037143
CrystalFlow-gen,formula_NdGaSe3_relaxed.cif,1.0001475,-0.0818192323393527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGaSe3_relaxed.cif,-1.2225248,NdGaSe3,2.6,1.854723699099141
CrystalFlow-gen,formula_NaPb_relaxed.cif,-0.0024837255,-5.9342152593620137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaPb_relaxed.cif,-0.19891846,NaPb,12.0,0.0
CrystalFlow-gen,formula_NdAlInRh3_relaxed.cif,0.00043068826,-1.233164171584318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdAlInRh3_relaxed.cif,-0.7063955,NdAlInRh3,4.166666666666667,1.9507833184532708
CrystalFlow-gen,formula_NdGe2Os_relaxed.cif,0.00027541816,-1.5610142108832228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGe2Os_relaxed.cif,-0.47009417,NdGe2Os,4.5,2.23606797749979
CrystalFlow-gen,formula_NaY2Sb2PHO11_relaxed.cif,0.99941623,-4.8014843807034575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaY2Sb2PHO11_relaxed.cif,-2.6579568,NaY2Sb2PHO11,2.5555555555555554,1.606314699422329
CrystalFlow-gen,formula_Ni4B3Se2_relaxed.cif,-0.0019047,-2.5193451972994216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni4B3Se2_relaxed.cif,-0.33033073,Ni4B3Se2,2.4444444444444446,1.2570787221094177
CrystalFlow-gen,formula_NbB4C3_relaxed.cif,0.0016048998,-0.1135123718164652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbB4C3_relaxed.cif,0.01633349,NbB4C3,3.25,0.6614378277661477
CrystalFlow-gen,formula_NaPr3Mg2Ti2O12_relaxed.cif,0.99840915,-0.7947281884339343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaPr3Mg2Ti2O12_relaxed.cif,-3.2661467,NaPr3Mg2Ti2O12,3.2,2.0149441679609885
CrystalFlow-gen,formula_NdUO2_relaxed.cif,-0.0005447902,-0.6618290787887285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdUO2_relaxed.cif,-2.8927925,NdUO2,4.0,1.7320508075688772
CrystalFlow-gen,formula_Pr3Ti2Ni(PdO6)2_relaxed.cif,0.9998516,-5.125782819169197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Ti2Ni(PdO6)2_relaxed.cif,-2.6606889,Pr3Ti2Ni(PdO6)2,2.65,1.49248115565993
CrystalFlow-gen,formula_NaSnHg2_relaxed.cif,-0.0005718507,-0.5967815086987968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSnHg2_relaxed.cif,-0.15883869,NaSnHg2,7.0,1.0
CrystalFlow-gen,formula_Pr11GaGe6_relaxed.cif,-0.00047374517,-0.0187100984845151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr11GaGe6_relaxed.cif,-0.6548359,Pr11GaGe6,3.7222222222222223,2.180865158487836
CrystalFlow-gen,formula_Nb2O3_relaxed.cif,0.00070773065,-1.988189073524284e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2O3_relaxed.cif,-2.5781944,Nb2O3,3.85,1.0136567466356647
CrystalFlow-gen,formula_Nd4B13Os3_relaxed.cif,-0.0005737096,-2.2733964238212493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4B13Os3_relaxed.cif,-0.5076642,Nd4B13Os3,4.5,2.6551836094703507
CrystalFlow-gen,formula_NdBRh_relaxed.cif,-0.00085124373,-0.1471219187475047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdBRh_relaxed.cif,-0.6517037,NdBRh,2.8333333333333335,1.6749792701868151
CrystalFlow-gen,formula_Pr2Ni2C_relaxed.cif,-0.0018237084,-2.065503474717475e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Ni2C_relaxed.cif,-0.33306754,Pr2Ni2C,1.6,0.4898979485566356
CrystalFlow-gen,formula_Nd3U3O10_relaxed.cif,0.003609635,-0.2987027251111588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3U3O10_relaxed.cif,-3.565093,Nd3U3O10,3.5,1.3693063937629153
CrystalFlow-gen,formula_NiSnTe2_relaxed.cif,0.0028556883,-4.899327763886373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiSnTe2_relaxed.cif,-0.26968822,NiSnTe2,4.5,1.5
CrystalFlow-gen,formula_Nd5Sn6_relaxed.cif,0.0009706132,-0.0426847267691042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd5Sn6_relaxed.cif,-0.7326168,Nd5Sn6,6.545454545454546,1.9241827716833386
CrystalFlow-gen,formula_NaTe_relaxed.cif,0.0011221543,-5.7778837491341044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTe_relaxed.cif,-0.8970908,NaTe,6.75,1.0897247358851685
CrystalFlow-gen,formula_Nd(AsPd)2_relaxed.cif,0.0002555102,6.052869542628504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(AsPd)2_relaxed.cif,-0.87849844,Nd(AsPd)2,4.4,0.7999999999999999
CrystalFlow-gen,formula_PmMgIn2_relaxed.cif,-0.0009017512,-9.02435803581634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmMgIn2_relaxed.cif,-0.38975167,PmMgIn2,12.0,0.0
CrystalFlow-gen,formula_NaLiSmMnCl6_relaxed.cif,1.0002303,-0.0917153785232559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLiSmMnCl6_relaxed.cif,-2.1905146,NaLiSmMnCl6,4.8,0.9797958971132713
CrystalFlow-gen,formula_NbZnTe2_relaxed.cif,0.0016752221,-1.9379245437368928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbZnTe2_relaxed.cif,-0.24096301,NbZnTe2,4.0,0.0
CrystalFlow-gen,formula_NdSb2Pd_relaxed.cif,-0.00025245547,-0.0230048796228689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSb2Pd_relaxed.cif,-0.95088756,NdSb2Pd,4.2,1.98997487421324
CrystalFlow-gen,formula_NiPd_relaxed.cif,0.00018857047,7.392578313836086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiPd_relaxed.cif,-0.017024294,NiPd,12.0,0.0
CrystalFlow-gen,formula_NaLa2MoO4_relaxed.cif,1.0003247,-0.0773757605095637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLa2MoO4_relaxed.cif,-2.6757348,NaLa2MoO4,3.5625,0.7043392293490403
CrystalFlow-gen,formula_Nd11TlCo2(NiPb)2_relaxed.cif,-0.0005084723,-0.3718914907597784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd11TlCo2(NiPb)2_relaxed.cif,-0.29077083,Nd11TlCo2(NiPb)2,2.9444444444444446,1.9285061064121978
CrystalFlow-gen,formula_NdRu3_relaxed.cif,-0.0011939146,-0.0315069806428082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdRu3_relaxed.cif,-0.07599672,NdRu3,5.583333333333333,1.2555432644432802
CrystalFlow-gen,formula_Ni5OF12_relaxed.cif,1.0009934,-0.1414622118837278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni5OF12_relaxed.cif,-1.7454723,Ni5OF12,2.6666666666666665,1.5275252316519468
CrystalFlow-gen,formula_Ni2N_relaxed.cif,-3.7070364e-05,-0.0444610706936532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni2N_relaxed.cif,0.003529653,Ni2N,3.4,1.4047538337136984
CrystalFlow-gen,formula_Pb2C3O8_relaxed.cif,0.9982281,-0.8553701503845395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pb2C3O8_relaxed.cif,-1.798988,Pb2C3O8,1.9230769230769231,1.3278981924332363
CrystalFlow-gen,formula_Nd3Zn_relaxed.cif,-0.0002959855,-1.3095803448255787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Zn_relaxed.cif,-0.056265518,Nd3Zn,12.0,0.0
CrystalFlow-gen,formula_NdZrRh2_relaxed.cif,-0.0015550181,-4.3343932367746057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdZrRh2_relaxed.cif,-0.78494406,NdZrRh2,7.5,2.8722813232690143
CrystalFlow-gen,formula_Nd3Al7Co9_relaxed.cif,8.940697e-05,-1.7554891258919938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Al7Co9_relaxed.cif,-0.39521265,Nd3Al7Co9,5.473684210526316,1.2718995761678495
CrystalFlow-gen,formula_Pd8PtSe11_relaxed.cif,-0.00037500262,-1.7908145660085395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd8PtSe11_relaxed.cif,-0.45899317,Pd8PtSe11,4.0,0.7745966692414834
CrystalFlow-gen,formula_NdHg3_relaxed.cif,-0.0013717972,-0.2118107390014432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdHg3_relaxed.cif,-0.39731532,NdHg3,8.0,0.0
CrystalFlow-gen,formula_Pr2Ni13B5_relaxed.cif,-0.0018873475,-0.8444692695333481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Ni13B5_relaxed.cif,-0.38227588,Pr2Ni13B5,3.5,3.2171415884290826
CrystalFlow-gen,formula_NpNbB6_relaxed.cif,0.00039428845,-0.1314839536916911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpNbB6_relaxed.cif,-0.5209751,NpNbB6,5.25,2.0463381929681126
CrystalFlow-gen,formula_NbMo_relaxed.cif,0.0015609264,-6.514129141465817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbMo_relaxed.cif,-0.077878706,NbMo,8.0,0.0
CrystalFlow-gen,formula_Ni5As3_relaxed.cif,-0.00031202286,-0.1031708865985408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni5As3_relaxed.cif,-0.24739644,Ni5As3,7.25,1.1989578808281798
CrystalFlow-gen,formula_Nb2Al4Ru3I2_relaxed.cif,0.00093173236,-0.038151611264967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2Al4Ru3I2_relaxed.cif,-0.5610732,Nb2Al4Ru3I2,5.181818181818182,1.526623238522424
CrystalFlow-gen,formula_Pr2H4SeO9_relaxed.cif,0.9992516,-0.9743017239339304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2H4SeO9_relaxed.cif,-2.0015829,Pr2H4SeO9,1.75,1.479019945774904
CrystalFlow-gen,formula_Nb4Tl3Te7_relaxed.cif,0.0012422912,-0.1103444887307149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb4Tl3Te7_relaxed.cif,-0.41847682,Nb4Tl3Te7,5.285714285714286,2.3430313524081035
CrystalFlow-gen,formula_PaH2_relaxed.cif,-0.0007995814,-2.437417811606737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PaH2_relaxed.cif,-0.42706338,PaH2,6.0,1.4142135623730951
CrystalFlow-gen,formula_Nd2ErCo8P_relaxed.cif,-0.0012470074,-0.0320430846747951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2ErCo8P_relaxed.cif,-0.32394212,Nd2ErCo8P,5.916666666666667,1.6562172428626492
CrystalFlow-gen,formula_P5Pd2Rh7_relaxed.cif,-0.0009116903,-1.1124176631514011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P5Pd2Rh7_relaxed.cif,-0.58692646,P5Pd2Rh7,4.285714285714286,1.3850513878332371
CrystalFlow-gen,formula_P2IO7_relaxed.cif,0.99885774,-0.4921892070901778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P2IO7_relaxed.cif,-1.9655548,P2IO7,1.85,1.061838029079765
CrystalFlow-gen,formula_NaP4O9_relaxed.cif,1.0005975,-2.319608546068039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaP4O9_relaxed.cif,-2.48728,NaP4O9,2.0,0.9258200997725514
CrystalFlow-gen,formula_Pm2SmGd_relaxed.cif,-0.0009916946,-5.0229350477436326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2SmGd_relaxed.cif,0.11724359,Pm2SmGd,12.0,0.0
CrystalFlow-gen,formula_Nb3Pd5_relaxed.cif,8.058548e-05,-0.0276880569796791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Pd5_relaxed.cif,-0.4055354,Nb3Pd5,12.0,0.0
CrystalFlow-gen,formula_Nb2Al5ZnMo3P_relaxed.cif,0.0007339418,-0.0715968571588161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2Al5ZnMo3P_relaxed.cif,-0.3716758,Nb2Al5ZnMo3P,5.333333333333333,1.5986105077709065
CrystalFlow-gen,formula_NaNpS2_relaxed.cif,0.97831285,-6.972618656408786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaNpS2_relaxed.cif,-1.6569922,NaNpS2,6.0,0.0
CrystalFlow-gen,formula_Pr4(AlRh3)3_relaxed.cif,-0.0007289499,-0.0450630513908348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4(AlRh3)3_relaxed.cif,-0.78011465,Pr4(AlRh3)3,5.3125,1.8275239396516807
CrystalFlow-gen,formula_Nd2SiGe3_relaxed.cif,-0.00018723682,-6.940757944436127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2SiGe3_relaxed.cif,-0.6835556,Nd2SiGe3,4.666666666666667,2.494438257849294
CrystalFlow-gen,formula_Nd3Cr2Cu(Se3S)2_relaxed.cif,-0.00023730472,-0.0909235424214427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Cr2Cu(Se3S)2_relaxed.cif,-1.3711936,Nd3Cr2Cu(Se3S)2,3.142857142857143,1.8070158058105026
CrystalFlow-gen,formula_NaLiTiV3O10_relaxed.cif,0.9995229,-1.5877081888336215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLiTiV3O10_relaxed.cif,-2.6075058,NaLiTiV3O10,2.125,1.165922381636102
CrystalFlow-gen,formula_NaLiCl2_relaxed.cif,1.000149,-0.1308777388672453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLiCl2_relaxed.cif,-2.049596,NaLiCl2,3.375,1.5761900266148114
CrystalFlow-gen,formula_PdN_relaxed.cif,-0.00045942143,-0.8966153538856959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdN_relaxed.cif,0.87627745,PdN,3.0,0.0
CrystalFlow-gen,formula_Nb4FeNi3Ge4_relaxed.cif,-0.0002919957,-1.1973723200324065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb4FeNi3Ge4_relaxed.cif,-0.40258074,Nb4FeNi3Ge4,4.5,2.179449471770337
CrystalFlow-gen,formula_NdMo(CCl3)2_relaxed.cif,1.0024238,-0.3021253933725336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdMo(CCl3)2_relaxed.cif,-1.3507185,NdMo(CCl3)2,1.2,0.4
CrystalFlow-gen,formula_Ni3OF5_relaxed.cif,1.0017608,-0.0750896015251226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3OF5_relaxed.cif,-1.8067874,Ni3OF5,3.5,1.3017082793177757
CrystalFlow-gen,formula_NdEu2ReW3N13_relaxed.cif,1.0011715,-0.1831857514793341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdEu2ReW3N13_relaxed.cif,-0.84866273,NdEu2ReW3N13,2.4,1.4628738838327795
CrystalFlow-gen,formula_PaRh3_relaxed.cif,-0.0020613223,2.140694105669776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PaRh3_relaxed.cif,-0.8482506,PaRh3,12.0,0.0
CrystalFlow-gen,formula_Nb2SiO9_relaxed.cif,1.000602,-1.163757626164134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2SiO9_relaxed.cif,-2.107254,Nb2SiO9,1.9166666666666667,1.2555432644432802
CrystalFlow-gen,formula_Nd2CdIn_relaxed.cif,-0.00033085793,-4.0268179951670416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2CdIn_relaxed.cif,-0.4231983,Nd2CdIn,8.0,0.0
CrystalFlow-gen,formula_NdBPt4_relaxed.cif,-0.0014163777,-0.6658181293219497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdBPt4_relaxed.cif,-0.75494266,NdBPt4,3.1666666666666665,3.670452590924207
CrystalFlow-gen,formula_Np3Sb3Se6(S2I)2_relaxed.cif,0.99822605,-0.4019970555304469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Np3Sb3Se6(S2I)2_relaxed.cif,-1.0546447,Np3Sb3Se6(S2I)2,2.2222222222222223,1.314684396244359
CrystalFlow-gen,formula_Nb3Si2Ru_relaxed.cif,0.001317516,-0.8474296159039929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Si2Ru_relaxed.cif,-0.6385544,Nb3Si2Ru,4.75,1.8314384146529925
CrystalFlow-gen,formula_NaYSe2_relaxed.cif,1.0004915,-5.255105393254409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaYSe2_relaxed.cif,-1.8213495,NaYSe2,6.0,0.0
CrystalFlow-gen,formula_Nd(Fe5W)2_relaxed.cif,-0.00095406175,-1.360717543989726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(Fe5W)2_relaxed.cif,-0.0133266,Nd(Fe5W)2,7.6923076923076925,4.026539177939201
CrystalFlow-gen,formula_NaLaScUSiTe11_relaxed.cif,0.0003877692,-0.0681738570393284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLaScUSiTe11_relaxed.cif,-1.0435436,NaLaScUSiTe11,3.125,1.8328597873268975
CrystalFlow-gen,formula_Pd2Pb5F9_relaxed.cif,0.002316974,-0.1554311108859498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd2Pb5F9_relaxed.cif,-2.2014186,Pd2Pb5F9,2.9375,1.6381678027601445
CrystalFlow-gen,formula_NiH5NF2_relaxed.cif,0.99739933,-0.8211170509747847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiH5NF2_relaxed.cif,-1.1179588,NiH5NF2,1.3333333333333333,0.6666666666666666
CrystalFlow-gen,formula_PaO4_relaxed.cif,0.00085810944,-5.604160903850297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PaO4_relaxed.cif,-2.5457728,PaO4,2.0,1.0954451150103321
CrystalFlow-gen,formula_PmMg3_relaxed.cif,0.0006130114,-1.523103039517272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmMg3_relaxed.cif,-0.07487053,PmMg3,12.0,0.0
CrystalFlow-gen,formula_NbAu_relaxed.cif,0.0010268837,-0.5463526507980175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbAu_relaxed.cif,-0.011811331,NbAu,12.0,0.0
CrystalFlow-gen,formula_Nd2SN2_relaxed.cif,0.9988941,-0.323836531826542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2SN2_relaxed.cif,-1.6261892,Nd2SN2,2.2,1.6
CrystalFlow-gen,formula_NaHfIr2_relaxed.cif,-0.0011366047,-1.0367196061053657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaHfIr2_relaxed.cif,-0.25790444,NaHfIr2,8.0,0.0
CrystalFlow-gen,formula_Pr2NdTe5_relaxed.cif,0.99991405,-1.3937578637284849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2NdTe5_relaxed.cif,-1.5851874,Pr2NdTe5,4.75,1.479019945774904
CrystalFlow-gen,formula_Nd2Ho4Pd3Pt5_relaxed.cif,-0.0005046688,-4.8731240960267824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Ho4Pd3Pt5_relaxed.cif,-1.1265968,Nd2Ho4Pd3Pt5,7.642857142857143,0.7178482586514922
CrystalFlow-gen,formula_Pm3Al5_relaxed.cif,0.000100348145,-3.150910405389284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm3Al5_relaxed.cif,-0.3975228,Pm3Al5,6.5,4.387482193696061
CrystalFlow-gen,formula_PdAu5_relaxed.cif,0.0008910373,-4.2436996124832384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdAu5_relaxed.cif,-0.03585443,PdAu5,12.0,0.0
CrystalFlow-gen,formula_NdGe3Pt_relaxed.cif,0.000106770545,-6.647988799557621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGe3Pt_relaxed.cif,-0.69212484,NdGe3Pt,6.2,5.5641710972974225
CrystalFlow-gen,formula_NaSr2Ga6O11_relaxed.cif,1.0002692,-0.1099253412365816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSr2Ga6O11_relaxed.cif,-2.450956,NaSr2Ga6O11,2.85,1.0136567466356647
CrystalFlow-gen,formula_Pr2In5Pt3Au2_relaxed.cif,-7.909536e-05,-0.0242849192749093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2In5Pt3Au2_relaxed.cif,-0.66158235,Pr2In5Pt3Au2,4.916666666666667,1.552328000849763
CrystalFlow-gen,formula_NbGa3Si2Ni9Ge_relaxed.cif,-0.00036916882,-0.0753097665467541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbGa3Si2Ni9Ge_relaxed.cif,-0.44222906,NbGa3Si2Ni9Ge,6.375,2.8912583765550943
CrystalFlow-gen,formula_Pm3Sm5_relaxed.cif,-0.0010078736,-0.3706622123305914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm3Sm5_relaxed.cif,0.021350086,Pm3Sm5,12.0,0.0
CrystalFlow-gen,formula_Nb3CrB4_relaxed.cif,0.0005274303,-0.1397059122710898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3CrB4_relaxed.cif,-0.71501946,Nb3CrB4,4.75,2.9895651857753496
CrystalFlow-gen,formula_PPd3N2_relaxed.cif,0.0010817572,-2.0802246519518217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PPd3N2_relaxed.cif,0.023592427,PPd3N2,2.1666666666666665,1.2133516482134197
CrystalFlow-gen,formula_Pr5Be4O11_relaxed.cif,1.0002586,-0.1052033873711977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr5Be4O11_relaxed.cif,-3.3277864,Pr5Be4O11,2.5,1.5329709716755893
CrystalFlow-gen,formula_Ni3Ag2O9_relaxed.cif,-0.0017647222,-0.03440045377422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3Ag2O9_relaxed.cif,-0.58602756,Ni3Ag2O9,3.0,1.4638501094227998
CrystalFlow-gen,formula_PmPt_relaxed.cif,-0.0014237389,-0.7983117728320206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmPt_relaxed.cif,-1.1345334,PmPt,8.0,0.0
CrystalFlow-gen,formula_NaNdO2_relaxed.cif,1.0013326,-1.1143474612007929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaNdO2_relaxed.cif,-3.0247488,NaNdO2,6.0,0.0
CrystalFlow-gen,formula_NdMnSi_relaxed.cif,-0.0005121231,-0.9505418667859388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdMnSi_relaxed.cif,-0.44048148,NdMnSi,5.0,2.70801280154532
CrystalFlow-gen,formula_Pr2AlNi_relaxed.cif,-0.0011874251,-0.1766950936960521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2AlNi_relaxed.cif,-0.38106042,Pr2AlNi,4.0,0.8660254037844386
CrystalFlow-gen,formula_Nb3Pb2S9_relaxed.cif,0.0006821789,-0.1635970538061555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Pb2S9_relaxed.cif,-1.1794726,Nb3Pb2S9,2.7142857142857144,1.3324827218698307
CrystalFlow-gen,formula_Nd3Ti2(SiO4)3_relaxed.cif,1.0008934,-0.1634546856998462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Ti2(SiO4)3_relaxed.cif,-3.288176,Nd3Ti2(SiO4)3,2.0,1.2649110640673518
CrystalFlow-gen,formula_NbS2_relaxed.cif,-0.00025252253,-3.6013037707400875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbS2_relaxed.cif,-1.2672482,NbS2,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_NbAl3Pt2_relaxed.cif,0.0005492754,-0.0408429414309524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbAl3Pt2_relaxed.cif,-0.8300973,NbAl3Pt2,8.0,1.632993161855452
CrystalFlow-gen,formula_NdSmCu4_relaxed.cif,0.0003892146,-6.118643209756895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSmCu4_relaxed.cif,-0.21645126,NdSmCu4,6.0,4.242640687119285
CrystalFlow-gen,formula_NdCdSn2_relaxed.cif,0.00047678873,-5.695396992833635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCdSn2_relaxed.cif,-0.48612812,NdCdSn2,12.0,0.0
CrystalFlow-gen,formula_Nd3Sm2S7_relaxed.cif,0.9985012,-0.0898246563919498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Sm2S7_relaxed.cif,-2.3582904,Nd3Sm2S7,4.833333333333333,1.0671873729054748
CrystalFlow-gen,formula_NdNb2Si3_relaxed.cif,0.0014002286,-0.1177901213689234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdNb2Si3_relaxed.cif,-0.5206245,NdNb2Si3,5.5,3.095695936834452
CrystalFlow-gen,formula_Pm2CdGa_relaxed.cif,-0.0003712587,-5.939692669941877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2CdGa_relaxed.cif,-0.432454,Pm2CdGa,8.0,0.0
CrystalFlow-gen,formula_NiPd3_relaxed.cif,0.000300847,-9.867072836139497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiPd3_relaxed.cif,-0.013114482,NiPd3,12.0,0.0
CrystalFlow-gen,formula_Nd(CoO2)3_relaxed.cif,1.0001287,-0.6033720628494667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(CoO2)3_relaxed.cif,-1.7423476,Nd(CoO2)3,2.9,1.4106735979665883
CrystalFlow-gen,formula_NdW_relaxed.cif,0.00025226548,-2.735139763759583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdW_relaxed.cif,0.623487,NdW,8.0,0.0
CrystalFlow-gen,formula_Pr2AlRu3_relaxed.cif,-0.00078981,-0.7672606378859499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2AlRu3_relaxed.cif,-0.36825377,Pr2AlRu3,8.833333333333334,4.099457958749615
CrystalFlow-gen,formula_NaTe4Rh_relaxed.cif,0.004200265,-1.1098212497971127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTe4Rh_relaxed.cif,-0.68037784,NaTe4Rh,3.3333333333333335,2.0548046676563256
CrystalFlow-gen,formula_Pd5S4_relaxed.cif,-0.0006029308,-0.2105224139003997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd5S4_relaxed.cif,-0.5730685,Pd5S4,4.111111111111111,0.8748897637790901
CrystalFlow-gen,formula_Nb3Ga2BRh2_relaxed.cif,0.0011923797,-0.0780200787837907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Ga2BRh2_relaxed.cif,-0.55339134,Nb3Ga2BRh2,3.5,2.669269563007828
CrystalFlow-gen,formula_NdHo_relaxed.cif,-0.00029472262,-1.252728571578421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdHo_relaxed.cif,0.024170727,NdHo,8.0,3.0
CrystalFlow-gen,formula_P3H3O11_relaxed.cif,0.9995909,-1.0742347583208354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P3H3O11_relaxed.cif,-1.815512,P3H3O11,1.6470588235294117,0.6809315825170721
CrystalFlow-gen,formula_NaP6O13_relaxed.cif,0.9989879,-0.6309109664609294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaP6O13_relaxed.cif,-2.2880254,NaP6O13,1.85,0.7262919523166975
CrystalFlow-gen,formula_NaMgH8O5_relaxed.cif,0.99888957,-0.2471193702346077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaMgH8O5_relaxed.cif,-1.5907413,NaMgH8O5,1.5333333333333334,0.8844332774281067
CrystalFlow-gen,formula_NbV4Ge4W_relaxed.cif,0.00026926398,-0.0341022600615962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbV4Ge4W_relaxed.cif,-0.2598617,NbV4Ge4W,6.2,1.16619037896906
CrystalFlow-gen,formula_Nd4Ge9Rh7_relaxed.cif,0.000103123486,-0.0235483617404263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4Ge9Rh7_relaxed.cif,-0.7862582,Nd4Ge9Rh7,5.4,1.9078784028338915
CrystalFlow-gen,formula_NaTh2HBr2_relaxed.cif,2.3841858e-07,-0.6633528380798766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTh2HBr2_relaxed.cif,-1.2061739,NaTh2HBr2,3.0,1.8257418583505538
CrystalFlow-gen,formula_Pr2(AlPt)3_relaxed.cif,-0.000971403,-0.0322332547753578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2(AlPt)3_relaxed.cif,-1.0757103,Pr2(AlPt)3,4.5,2.449489742783178
CrystalFlow-gen,formula_NbGaTc2_relaxed.cif,0.0008831695,-9.077629252522789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbGaTc2_relaxed.cif,-0.29321045,NbGaTc2,8.0,0.0
CrystalFlow-gen,formula_Pb7Br3_relaxed.cif,-0.0007034987,-0.0190338911988483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pb7Br3_relaxed.cif,-0.43247607,Pb7Br3,5.1,1.8138357147217055
CrystalFlow-gen,formula_Pm2(SiP)3_relaxed.cif,0.79863095,-0.1132844619420576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2(SiP)3_relaxed.cif,-0.7157074,Pm2(SiP)3,3.875,2.1469455046647083
CrystalFlow-gen,formula_Pm3Gd_relaxed.cif,-0.00088627636,-0.0226288960568102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm3Gd_relaxed.cif,0.13439319,Pm3Gd,12.0,0.0
CrystalFlow-gen,formula_Pr(CoAs)2_relaxed.cif,-0.000891611,-0.120537245065579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(CoAs)2_relaxed.cif,-0.70953226,Pr(CoAs)2,5.6,4.223742416388575
CrystalFlow-gen,formula_Nd(Al5Cr)2_relaxed.cif,0.00087305903,-6.161839664005703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(Al5Cr)2_relaxed.cif,-0.24339074,Nd(Al5Cr)2,8.153846153846153,1.2917581249035897
CrystalFlow-gen,formula_Nd6Sm3P5_relaxed.cif,-0.00019674376,-0.0165455371854357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd6Sm3P5_relaxed.cif,-1.2024684,Nd6Sm3P5,4.214285714285714,1.611502024668354
CrystalFlow-gen,formula_PmMg_relaxed.cif,3.2484531e-06,-1.1162589385086881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmMg_relaxed.cif,-0.08241323,PmMg,8.0,0.0
CrystalFlow-gen,formula_Nd3Ag4S5_relaxed.cif,0.99959433,-0.527835736062479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Ag4S5_relaxed.cif,-1.4811699,Nd3Ag4S5,3.5833333333333335,2.0190069065976197
CrystalFlow-gen,formula_Nb2SiNi3_relaxed.cif,-0.0004267767,-1.8890552712921684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2SiNi3_relaxed.cif,-0.4483018,Nb2SiNi3,6.0,2.6457513110645907
CrystalFlow-gen,formula_NiGe3Pt2_relaxed.cif,0.0002937615,-0.1815777554088803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiGe3Pt2_relaxed.cif,-0.34893978,NiGe3Pt2,4.833333333333333,0.6871842709362768
CrystalFlow-gen,formula_Nd2CdPd2_relaxed.cif,0.0004126504,-0.6289682074533369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2CdPd2_relaxed.cif,-0.69641197,Nd2CdPd2,6.0,1.7320508075688772
CrystalFlow-gen,formula_Nd2Si3Ru4C_relaxed.cif,6.224215e-05,-3.4387085552017846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Si3Ru4C_relaxed.cif,-0.65144604,Nd2Si3Ru4C,4.3,2.193171219946131
CrystalFlow-gen,formula_Nb5Ni2N9_relaxed.cif,-0.000106438994,-0.6278324038115435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5Ni2N9_relaxed.cif,-0.70790863,Nb5Ni2N9,3.375,1.4086784586980805
CrystalFlow-gen,formula_P5Pd11_relaxed.cif,-0.00042185187,-1.1499720480739533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P5Pd11_relaxed.cif,-0.48523924,P5Pd11,3.375,1.6153559979150107
CrystalFlow-gen,formula_Nb2Al2CoB3_relaxed.cif,0.0004445538,-2.420089125249179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2Al2CoB3_relaxed.cif,-0.58113366,Nb2Al2CoB3,4.5,2.5495097567963922
CrystalFlow-gen,formula_NdSi2IrRh_relaxed.cif,0.0012746342,-0.2166614722777058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSi2IrRh_relaxed.cif,-0.96394205,NdSi2IrRh,4.8,1.6000000000000003
CrystalFlow-gen,formula_Nb5Ga3_relaxed.cif,0.0012801439,-0.0272115952392803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5Ga3_relaxed.cif,-0.29268438,Nb5Ga3,5.5,1.7320508075688772
CrystalFlow-gen,formula_Nb6SbP2_relaxed.cif,0.0006210692,-0.1436996892508529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb6SbP2_relaxed.cif,-0.5700236,Nb6SbP2,3.7777777777777777,2.199887763691481
CrystalFlow-gen,formula_Nb11Si5_relaxed.cif,0.001028169,-0.0330553377971514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb11Si5_relaxed.cif,-0.52304596,Nb11Si5,5.0,1.5811388300841898
CrystalFlow-gen,formula_Pd7Pt_relaxed.cif,-9.581819e-05,-0.955431688354382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd7Pt_relaxed.cif,0.018062249,Pd7Pt,9.75,1.713913650100261
CrystalFlow-gen,formula_NaPbAu_relaxed.cif,-0.002571445,-0.0399149833109327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaPbAu_relaxed.cif,-0.28174415,NaPbAu,6.666666666666667,2.2852182001336816
CrystalFlow-gen,formula_NaCoO_relaxed.cif,-0.0009098761,-1.9571794735767032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaCoO_relaxed.cif,-1.1912547,NaCoO,2.6666666666666665,0.4714045207910317
CrystalFlow-gen,formula_Pr4Al5Ru2_relaxed.cif,-0.0011240244,-0.5546926065977787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4Al5Ru2_relaxed.cif,-0.47290984,Pr4Al5Ru2,4.909090909090909,1.378704626191191
CrystalFlow-gen,formula_Nd3NiIrAu2S9_relaxed.cif,0.9990295,-0.1264378949754301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3NiIrAu2S9_relaxed.cif,-1.2949309,Nd3NiIrAu2S9,2.75,1.8200274723201295
CrystalFlow-gen,formula_NaFeSe5O13_relaxed.cif,1.0001463,-0.6859643315665948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaFeSe5O13_relaxed.cif,-1.3209108,NaFeSe5O13,1.9,1.3379088160259651
CrystalFlow-gen,formula_Nd3Ge7Rh8_relaxed.cif,0.00023376569,-0.4303048582106852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Ge7Rh8_relaxed.cif,-0.7887945,Nd3Ge7Rh8,5.166666666666667,2.1666666666666665
CrystalFlow-gen,formula_Nd2In5Co_relaxed.cif,0.00012313575,-1.42016802854046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2In5Co_relaxed.cif,-0.3335284,Nd2In5Co,9.75,3.3819373146171707
CrystalFlow-gen,formula_Pr2In3Pd4_relaxed.cif,-0.0008898638,-0.4121499309632693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2In3Pd4_relaxed.cif,-0.73897815,Pr2In3Pd4,5.777777777777778,1.617802197617893
CrystalFlow-gen,formula_NaCuH3_relaxed.cif,-0.0014010295,-3.3186163772281066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaCuH3_relaxed.cif,-0.16015583,NaCuH3,4.8,3.919183588453085
CrystalFlow-gen,formula_NbBIrRh_relaxed.cif,-0.00027777627,-0.1807667146451086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbBIrRh_relaxed.cif,-0.6169566,NbBIrRh,2.5,0.8660254037844386
CrystalFlow-gen,formula_NbCoMo_relaxed.cif,0.0008952357,-2.4481930452291336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCoMo_relaxed.cif,-0.045373917,NbCoMo,8.333333333333334,0.4714045207910317
CrystalFlow-gen,formula_Nb10NiB9_relaxed.cif,0.00037388876,-0.0500288786679646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb10NiB9_relaxed.cif,-0.6889976,Nb10NiB9,3.85,2.056088519495209
CrystalFlow-gen,formula_PmSn3_relaxed.cif,0.00030896068,-5.4948877927673536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmSn3_relaxed.cif,-0.47707283,PmSn3,12.0,0.0
CrystalFlow-gen,formula_NdZn7In4Si_relaxed.cif,-0.00042200089,-0.0308701090791552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdZn7In4Si_relaxed.cif,-0.15183187,NdZn7In4Si,5.3076923076923075,1.7709022204955907
CrystalFlow-gen,formula_NaLiTi3(CoO4)3_relaxed.cif,0.9984436,-0.1989004112120812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLiTi3(CoO4)3_relaxed.cif,-2.3329668,NaLiTi3(CoO4)3,3.05,1.16081867662439
CrystalFlow-gen,formula_NaTl_relaxed.cif,-0.001630269,-7.937606490752493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTl_relaxed.cif,-0.13322727,NaTl,12.0,0.0
CrystalFlow-gen,formula_Nd5BCl6_relaxed.cif,0.00020971522,-0.1094393466558887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd5BCl6_relaxed.cif,-1.9978627,Nd5BCl6,3.3333333333333335,1.5986105077709065
CrystalFlow-gen,formula_Pr10(AlCo)3_relaxed.cif,-0.00090398267,-0.012586981839145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr10(AlCo)3_relaxed.cif,-0.19582874,Pr10(AlCo)3,2.0625,1.3448396744593758
CrystalFlow-gen,formula_NaZn3PbF13_relaxed.cif,1.0004966,-0.5802479138741051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaZn3PbF13_relaxed.cif,-2.363694,NaZn3PbF13,2.8333333333333335,1.5
CrystalFlow-gen,formula_NaTl2RhF6_relaxed.cif,1.0006268,-0.8180396954360454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTl2RhF6_relaxed.cif,-2.2589386,NaTl2RhF6,4.2,4.354308211415448
CrystalFlow-gen,formula_Nd5In2Os5_relaxed.cif,0.003725715,-0.0276392400572488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd5In2Os5_relaxed.cif,-0.18125436,Nd5In2Os5,3.6666666666666665,2.592724864350674
CrystalFlow-gen,formula_Pr5(PdO4)3_relaxed.cif,1.0004108,-0.0371265673613747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr5(PdO4)3_relaxed.cif,-2.669043,Pr5(PdO4)3,3.2,1.7204650534085253
CrystalFlow-gen,formula_PmGdZnHg_relaxed.cif,-0.0015021786,-3.852261312820594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmGdZnHg_relaxed.cif,-0.41256514,PmGdZnHg,8.0,0.0
CrystalFlow-gen,formula_Nb6GaPdC2_relaxed.cif,0.0012547709,-0.2085285954711613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb6GaPdC2_relaxed.cif,-0.31216875,Nb6GaPdC2,4.1,2.5475478405713994
CrystalFlow-gen,formula_NaLiTi4GaCuSe8_relaxed.cif,0.9985198,-0.0558526808446778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLiTi4GaCuSe8_relaxed.cif,-1.0670751,NaLiTi4GaCuSe8,3.875,1.5360257159305635
CrystalFlow-gen,formula_Pr2Si5Ir_relaxed.cif,0.0009068623,-0.321212683704347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Si5Ir_relaxed.cif,-0.696319,Pr2Si5Ir,5.125,1.8328597873268975
CrystalFlow-gen,formula_NdGeMo_relaxed.cif,0.00022398308,-1.1575751031918775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGeMo_relaxed.cif,-0.30906543,NdGeMo,6.0,2.8284271247461903
CrystalFlow-gen,formula_NdCuC_relaxed.cif,0.00034803525,-0.1610464436354397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCuC_relaxed.cif,-0.21235126,NdCuC,2.0,1.1547005383792515
CrystalFlow-gen,formula_P7Ru4S_relaxed.cif,0.9976624,-0.0679272299747534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P7Ru4S_relaxed.cif,-0.5685385,P7Ru4S,4.0,1.0
CrystalFlow-gen,formula_PmSe_relaxed.cif,-0.0006623231,-0.196887512311883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmSe_relaxed.cif,-2.0240579,PmSe,6.0,0.0
CrystalFlow-gen,formula_P4HO11_relaxed.cif,1.0010673,-2.389401133625421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P4HO11_relaxed.cif,-2.434783,P4HO11,1.75,0.9682458365518543
CrystalFlow-gen,formula_NdVFe11_relaxed.cif,-0.0013864934,-0.0195180865367123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdVFe11_relaxed.cif,-0.022508591,NdVFe11,5.769230769230769,1.309952797378954
CrystalFlow-gen,formula_NpRh3_relaxed.cif,-0.0017013922,-1.1395932149974853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpRh3_relaxed.cif,-0.43830237,NpRh3,12.0,0.0
CrystalFlow-gen,formula_Nb2OsRu_relaxed.cif,0.00046239048,-3.055954207276397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2OsRu_relaxed.cif,-0.2910539,Nb2OsRu,8.0,0.0
CrystalFlow-gen,formula_NaLaZnCl4_relaxed.cif,1.0002973,-0.4149576633424558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLaZnCl4_relaxed.cif,-2.2723937,NaLaZnCl4,3.7142857142857144,1.5779087167410373
CrystalFlow-gen,formula_Ni3RhN_relaxed.cif,0.0011531785,-1.115119093760061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3RhN_relaxed.cif,-0.037200302,Ni3RhN,4.8,3.919183588453085
CrystalFlow-gen,formula_Nd4(SnPt)3_relaxed.cif,0.0013401844,-0.4820225949192571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4(SnPt)3_relaxed.cif,-1.0020169,Nd4(SnPt)3,5.6,2.4166091947189146
CrystalFlow-gen,formula_NaTbHg2_relaxed.cif,-0.0025240406,-5.7226998009221945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTbHg2_relaxed.cif,-0.403682,NaTbHg2,8.0,0.0
CrystalFlow-gen,formula_Pr2TiBe(FeO3)4_relaxed.cif,0.9994483,-0.3590418017851217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2TiBe(FeO3)4_relaxed.cif,-2.5186553,Pr2TiBe(FeO3)4,2.65,1.2359207094308275
CrystalFlow-gen,formula_Nd6NiPb2_relaxed.cif,-0.00028070807,-0.0341315690046457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd6NiPb2_relaxed.cif,-0.39469486,Nd6NiPb2,3.5,2.386303510546059
CrystalFlow-gen,formula_NdSiPd_relaxed.cif,0.0007304251,-0.1719549009955777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSiPd_relaxed.cif,-0.8864095,NdSiPd,5.666666666666667,3.0368111930480994
CrystalFlow-gen,formula_NdIn_relaxed.cif,0.0005255975,-0.055499724336246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdIn_relaxed.cif,-0.44716787,NdIn,6.333333333333333,3.34995854037363
CrystalFlow-gen,formula_Pr2Cl2O_relaxed.cif,0.0014698841,-0.1959617832725969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Cl2O_relaxed.cif,-2.7669556,Pr2Cl2O,4.4,3.0066592756745814
CrystalFlow-gen,formula_NaLaS2_relaxed.cif,-0.00140398,-1.2523325315302104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLaS2_relaxed.cif,-2.1164308,NaLaS2,6.0,0.0
CrystalFlow-gen,formula_NdEuTm3SiAgS9_relaxed.cif,0.9974021,-0.0472732557403292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdEuTm3SiAgS9_relaxed.cif,-1.9434164,NdEuTm3SiAgS9,3.3125,1.8614090764794289
CrystalFlow-gen,formula_NbCo_relaxed.cif,0.0010524578,-1.8522383934138185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCo_relaxed.cif,-0.092020325,NbCo,4.416666666666667,2.099933861392359
CrystalFlow-gen,formula_NdI3_relaxed.cif,-0.00024864823,-0.7971321008317506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdI3_relaxed.cif,-1.567587,NdI3,2.25,0.82915619758885
CrystalFlow-gen,formula_NaTbYRh2O7_relaxed.cif,0.99896777,-0.3472344704167954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTbYRh2O7_relaxed.cif,-2.3798006,NaTbYRh2O7,2.6666666666666665,1.8408935028645437
CrystalFlow-gen,formula_NbRh3_relaxed.cif,-0.0020992942,-1.0935861602207009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbRh3_relaxed.cif,-0.42398,NbRh3,9.166666666666666,1.51840559652405
CrystalFlow-gen,formula_Nd6Al9Cu5_relaxed.cif,0.00087336823,-0.0096289723208603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd6Al9Cu5_relaxed.cif,-0.4201936,Nd6Al9Cu5,5.15,2.9542342493444895
CrystalFlow-gen,formula_NbReP_relaxed.cif,0.00024937838,-0.1162699128596566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbReP_relaxed.cif,-0.5588783,NbReP,4.0,1.632993161855452
CrystalFlow-gen,formula_Pm4Bi3S13_relaxed.cif,1.0005255,-0.6494122350752283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm4Bi3S13_relaxed.cif,-1.4589616,Pm4Bi3S13,3.3,1.5198684153570663
CrystalFlow-gen,formula_PmPrZn2_relaxed.cif,-0.0013173334,-8.01496039312258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmPrZn2_relaxed.cif,-0.30232006,PmPrZn2,8.0,0.0
CrystalFlow-gen,formula_NbPt_relaxed.cif,0.00043354928,-1.3605195156239076e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbPt_relaxed.cif,-0.5317063,NbPt,10.0,2.0
CrystalFlow-gen,formula_NdMg_relaxed.cif,-0.00015885383,-9.493281080277888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdMg_relaxed.cif,-0.08875427,NdMg,12.0,0.0
CrystalFlow-gen,formula_NbGa_relaxed.cif,0.001064796,-1.9779277785354188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbGa_relaxed.cif,-0.38661635,NbGa,12.0,0.0
CrystalFlow-gen,formula_Nb2InPb5S12_relaxed.cif,0.9983828,-0.2056407497038012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2InPb5S12_relaxed.cif,-1.0094885,Nb2InPb5S12,2.0,0.8944271909999159
CrystalFlow-gen,formula_Pr13Co2Ni3_relaxed.cif,-0.001124125,-0.0114280023695701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr13Co2Ni3_relaxed.cif,-0.10861316,Pr13Co2Ni3,3.2777777777777777,1.8798804795209592
CrystalFlow-gen,formula_PmDyHoTm_relaxed.cif,-0.00069333613,-0.0965411588367962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmDyHoTm_relaxed.cif,0.03184499,PmDyHoTm,5.5,3.5
CrystalFlow-gen,formula_NbAsPd_relaxed.cif,0.0012405664,-0.0420732052081911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbAsPd_relaxed.cif,-0.51643354,NbAsPd,5.833333333333333,1.5184055965240497
CrystalFlow-gen,formula_Pr3Ti3CrO11_relaxed.cif,0.999444,-0.1523861195757184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Ti3CrO11_relaxed.cif,-3.339282,Pr3Ti3CrO11,2.6666666666666665,1.2909944487358056
CrystalFlow-gen,formula_Pd3F7_relaxed.cif,0.0037314296,-3.538903207877575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd3F7_relaxed.cif,-1.5334488,Pd3F7,2.8,1.2489995996796797
CrystalFlow-gen,formula_NaH2Pb3(OF)5_relaxed.cif,1.0012888,-0.3175285804332103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaH2Pb3(OF)5_relaxed.cif,-1.8378127,NaH2Pb3(OF)5,2.3125,1.5699820858850588
CrystalFlow-gen,formula_Pr2In2RhCl3_relaxed.cif,1.0006608,-0.1989196003395176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2In2RhCl3_relaxed.cif,-1.5443807,Pr2In2RhCl3,2.875,1.3635890143294642
CrystalFlow-gen,formula_Nd3Lu4Se2O11_relaxed.cif,0.99954164,-0.3961071019016375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Lu4Se2O11_relaxed.cif,-3.4466975,Nd3Lu4Se2O11,3.05,1.5960889699512368
CrystalFlow-gen,formula_Nd2Ga7Ni3_relaxed.cif,-0.0013709776,-0.0916232236693986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Ga7Ni3_relaxed.cif,-0.555359,Nd2Ga7Ni3,4.916666666666667,2.1392496088322392
CrystalFlow-gen,formula_NdAlO3_relaxed.cif,1.0011009,-1.742526450476494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdAlO3_relaxed.cif,-3.5293858,NdAlO3,2.7,1.5524174696260025
CrystalFlow-gen,formula_Nb2MoRu_relaxed.cif,0.0009832382,-4.620747934421408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2MoRu_relaxed.cif,-0.22873947,Nb2MoRu,8.0,0.0
CrystalFlow-gen,formula_NbTlNi4_relaxed.cif,-0.0006577149,-0.5088300214551109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbTlNi4_relaxed.cif,-0.045200214,NbTlNi4,8.333333333333334,3.496029493900505
CrystalFlow-gen,formula_PaCrRe2_relaxed.cif,-0.0014671087,-1.2945214879371416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PaCrRe2_relaxed.cif,0.19530198,PaCrRe2,5.0,1.7320508075688772
CrystalFlow-gen,formula_Pr3Mg_relaxed.cif,-0.0006851442,3.685884239777012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Mg_relaxed.cif,-0.007690817,Pr3Mg,12.0,0.0
CrystalFlow-gen,formula_NiSb4O11_relaxed.cif,0.99958456,-0.7078075871593505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiSb4O11_relaxed.cif,-1.642483,NiSb4O11,3.125,1.2686114456365274
CrystalFlow-gen,formula_NaLi2Se5_relaxed.cif,0.9971919,-0.068269377310793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi2Se5_relaxed.cif,-0.89780533,NaLi2Se5,2.875,1.7633419974582356
CrystalFlow-gen,formula_Pr3Se4_relaxed.cif,0.9968724,-0.0189101882052041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Se4_relaxed.cif,-2.0126052,Pr3Se4,5.428571428571429,1.1780301787479033
CrystalFlow-gen,formula_Ni2MoP2S_relaxed.cif,-0.00055962056,-0.0191074598941761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni2MoP2S_relaxed.cif,-0.6527831,Ni2MoP2S,5.333333333333333,0.9428090415820634
CrystalFlow-gen,formula_NaTb2V3FeO13_relaxed.cif,1.0003347,-0.1911969680392276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTb2V3FeO13_relaxed.cif,-2.5295894,NaTb2V3FeO13,2.35,1.7399712641305316
CrystalFlow-gen,formula_Ni(PO3)2_relaxed.cif,-0.0030788742,-1.8558444610929483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni(PO3)2_relaxed.cif,-2.2413008,Ni(PO3)2,2.2222222222222223,1.314684396244359
CrystalFlow-gen,formula_NaGa3Si3SnO12_relaxed.cif,0.99934375,-0.3802316908365206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaGa3Si3SnO12_relaxed.cif,-2.5732334,NaGa3Si3SnO12,2.1,1.1357816691600546
CrystalFlow-gen,formula_Np2Al5As_relaxed.cif,0.00033494085,-0.0240952378395226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Np2Al5As_relaxed.cif,-0.20936522,Np2Al5As,10.5,1.118033988749895
CrystalFlow-gen,formula_Nd2MnCr2Ge5_relaxed.cif,2.9172748e-05,-0.8366057710072075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2MnCr2Ge5_relaxed.cif,-0.38460797,Nd2MnCr2Ge5,4.4,4.199999999999999
CrystalFlow-gen,formula_NaSc3Cl6_relaxed.cif,0.996487,-0.3250726847221326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSc3Cl6_relaxed.cif,-2.237648,NaSc3Cl6,3.6,0.8
CrystalFlow-gen,formula_Pb5(CO4)3_relaxed.cif,0.99961066,-0.4329970670449339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pb5(CO4)3_relaxed.cif,-1.5384895,Pb5(CO4)3,2.05,1.0712142642814273
CrystalFlow-gen,formula_NbCuS2_relaxed.cif,0.0019130483,-0.120902295574561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCuS2_relaxed.cif,-0.90550447,NbCuS2,3.75,1.0897247358851685
CrystalFlow-gen,formula_NdZr10Sn4B_relaxed.cif,0.0012277849,-0.0115663870655435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdZr10Sn4B_relaxed.cif,-0.48136383,NdZr10Sn4B,5.3125,3.422695392523267
CrystalFlow-gen,formula_PmHoPb2_relaxed.cif,-0.0008898489,-4.24362944619654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmHoPb2_relaxed.cif,-0.49978474,PmHoPb2,12.0,0.0
CrystalFlow-gen,formula_NdSi_relaxed.cif,-0.00029283762,3.098870940053055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSi_relaxed.cif,-0.7197697,NdSi,4.5,2.5
CrystalFlow-gen,formula_Ni_relaxed.cif,0.000102341175,-1.049103879751362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni_relaxed.cif,0.022717923,Ni,12.0,0.0
CrystalFlow-gen,formula_NbCoC_relaxed.cif,0.00059383735,-1.2805190774989385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCoC_relaxed.cif,-0.10764733,NbCoC,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_Nb3V(FeSi)2_relaxed.cif,0.00050788,-0.0844838681496499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3V(FeSi)2_relaxed.cif,-0.39485562,Nb3V(FeSi)2,5.375,3.6721077053920954
CrystalFlow-gen,formula_Pm2MgGe_relaxed.cif,7.257238e-05,-1.3196729685514397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2MgGe_relaxed.cif,-0.46912533,Pm2MgGe,8.0,0.0
CrystalFlow-gen,formula_NaLi2ScNiO5_relaxed.cif,0.99787116,-0.3389256446952621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi2ScNiO5_relaxed.cif,-2.1355944,NaLi2ScNiO5,4.2,1.2489995996796797
CrystalFlow-gen,formula_Nd2HgGe_relaxed.cif,-5.13494e-05,-6.12266161226203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2HgGe_relaxed.cif,-0.61307967,Nd2HgGe,8.0,0.0
CrystalFlow-gen,formula_P12Ir2OsCl2O3_relaxed.cif,-0.00010018796,-1.479436288376178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P12Ir2OsCl2O3_relaxed.cif,-0.78358305,P12Ir2OsCl2O3,2.1,1.2999999999999998
CrystalFlow-gen,formula_Pr2InHg_relaxed.cif,-0.0013910681,-3.7534679998411286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2InHg_relaxed.cif,-0.49142745,Pr2InHg,8.0,0.0
CrystalFlow-gen,formula_NaYMgCr4O9_relaxed.cif,0.9997848,-0.1399411335837459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaYMgCr4O9_relaxed.cif,-2.4813547,NaYMgCr4O9,3.5625,1.4563975247163805
CrystalFlow-gen,formula_NdHg2_relaxed.cif,-0.0013852045,-0.7129332330861228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdHg2_relaxed.cif,-0.44491976,NdHg2,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_Nb2SnI_relaxed.cif,0.0006092973,-6.415461913526849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2SnI_relaxed.cif,-0.19461635,Nb2SnI,4.75,2.48746859276655
CrystalFlow-gen,formula_Pr2Co4Sn3_relaxed.cif,0.000105917454,5.47829810445704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Co4Sn3_relaxed.cif,-0.26955673,Pr2Co4Sn3,4.666666666666667,3.0912061651652345
CrystalFlow-gen,formula_P2Ir_relaxed.cif,0.9990101,-0.5488182828054349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P2Ir_relaxed.cif,-0.486004,P2Ir,3.6666666666666665,0.4714045207910317
CrystalFlow-gen,formula_NbGeRu2_relaxed.cif,-0.000526011,-2.84889195712842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbGeRu2_relaxed.cif,-0.34676218,NbGeRu2,12.0,0.0
CrystalFlow-gen,formula_Pr(SiIr)2_relaxed.cif,0.0009741038,-8.12486703281107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(SiIr)2_relaxed.cif,-1.0464165,Pr(SiIr)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Pm2NdSm_relaxed.cif,-0.0005870499,-0.4729332068048148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2NdSm_relaxed.cif,0.025311187,Pm2NdSm,12.0,0.0
CrystalFlow-gen,formula_Nd2Se2O3_relaxed.cif,0.99650776,-0.375845027837014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Se2O3_relaxed.cif,-2.560289,Nd2Se2O3,2.5714285714285716,1.8405855323893037
CrystalFlow-gen,formula_NaGeCO2_relaxed.cif,-0.0005048588,-2.9657284688685817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaGeCO2_relaxed.cif,-1.4048245,NaGeCO2,2.0,1.0954451150103321
CrystalFlow-gen,formula_PmAlCo4_relaxed.cif,-0.0007694587,-6.628930309479256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmAlCo4_relaxed.cif,-0.2558381,PmAlCo4,9.0,4.123105625617661
CrystalFlow-gen,formula_Nd3U3(Br3O4)2_relaxed.cif,0.9987532,-0.0979517509543477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3U3(Br3O4)2_relaxed.cif,-3.0262144,Nd3U3(Br3O4)2,2.8,1.5033296378372911
CrystalFlow-gen,formula_Nd2CdGe_relaxed.cif,-5.742535e-05,-5.090510181730635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2CdGe_relaxed.cif,-0.54305446,Nd2CdGe,8.0,0.0
CrystalFlow-gen,formula_Nb2SiTc_relaxed.cif,0.0016349852,-7.41892853461766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2SiTc_relaxed.cif,-0.5014721,Nb2SiTc,9.0,1.7320508075688772
CrystalFlow-gen,formula_NaScSnCl6_relaxed.cif,1.00035,-0.3018914399763424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaScSnCl6_relaxed.cif,-2.076839,NaScSnCl6,3.0,2.160246899469287
CrystalFlow-gen,formula_Nd7Rh3_relaxed.cif,-0.00019995496,-0.0054588503106798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd7Rh3_relaxed.cif,-0.4843816,Nd7Rh3,2.85,1.2359207094308275
CrystalFlow-gen,formula_NaYTlBi_relaxed.cif,-0.0009450093,-0.0404078491583009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaYTlBi_relaxed.cif,-0.46834782,NaYTlBi,12.0,0.0
CrystalFlow-gen,formula_Nd_relaxed.cif,-0.00016550347,-0.1920072072456794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd_relaxed.cif,0.015096247,Nd,12.0,0.0
CrystalFlow-gen,formula_PmGaTe3_relaxed.cif,0.998382,-0.1836994951107263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmGaTe3_relaxed.cif,-1.0917608,PmGaTe3,3.4,1.624807680927192
CrystalFlow-gen,formula_NdB2Rh2C_relaxed.cif,-0.0002846755,-1.1624225794606309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdB2Rh2C_relaxed.cif,-0.49734625,NdB2Rh2C,3.3333333333333335,2.748737083745107
CrystalFlow-gen,formula_Pr13(InCo2)2_relaxed.cif,-0.0011354461,-0.0130472441637712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr13(InCo2)2_relaxed.cif,-0.15367842,Pr13(InCo2)2,2.3684210526315788,1.6610246145325789
CrystalFlow-gen,formula_PO3F_relaxed.cif,1.0012999,-0.0858575165089801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PO3F_relaxed.cif,-1.9789329,PO3F,1.7,1.0535653752852738
CrystalFlow-gen,formula_PdRh3_relaxed.cif,-0.0011156648,-4.135346566262069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdRh3_relaxed.cif,0.012625784,PdRh3,12.0,0.0
CrystalFlow-gen,formula_Pr2AgIr_relaxed.cif,-0.0006366968,-5.921723222185946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2AgIr_relaxed.cif,-0.3882419,Pr2AgIr,8.0,0.0
CrystalFlow-gen,formula_NbTlSe4_relaxed.cif,0.2429543,-0.7280270624226326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbTlSe4_relaxed.cif,-0.5231721,NbTlSe4,3.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_Ni3O4_relaxed.cif,0.00030004978,-0.3538015962908912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3O4_relaxed.cif,-0.7507051,Ni3O4,4.714285714285714,1.0301575072754257
CrystalFlow-gen,formula_Nd3InC_relaxed.cif,0.00086386874,-7.994155557753601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3InC_relaxed.cif,-0.3490132,Nd3InC,4.8,3.919183588453085
CrystalFlow-gen,formula_Pr2Al6Si5_relaxed.cif,0.0006396845,-0.0534982912866661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Al6Si5_relaxed.cif,-0.2957695,Pr2Al6Si5,5.923076923076923,3.689101171779015
CrystalFlow-gen,formula_Nd5Ni4Sn5_relaxed.cif,0.0001799427,-0.0471979783283099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd5Ni4Sn5_relaxed.cif,-0.6272785,Nd5Ni4Sn5,4.142857142857143,2.474358296526968
CrystalFlow-gen,formula_PdCl3_relaxed.cif,0.9987433,-0.9778614464725632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdCl3_relaxed.cif,-0.82397556,PdCl3,2.5,1.5
CrystalFlow-gen,formula_Nd(ZrSe2)2_relaxed.cif,0.0011572167,-0.0864157193729037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(ZrSe2)2_relaxed.cif,-1.6517208,Nd(ZrSe2)2,4.571428571428571,1.049781318335648
CrystalFlow-gen,formula_NpFeP_relaxed.cif,0.00015426427,-1.334453701268276e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpFeP_relaxed.cif,-0.70750976,NpFeP,3.3333333333333335,0.9428090415820635
CrystalFlow-gen,formula_Pr3Zn11CdRh3_relaxed.cif,-0.0010796376,-0.104603585200208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Zn11CdRh3_relaxed.cif,-0.44018283,Pr3Zn11CdRh3,6.277777777777778,2.206192183518309
CrystalFlow-gen,formula_Nd3Sm5YSb7_relaxed.cif,-0.0004574433,-0.037077355981126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Sm5YSb7_relaxed.cif,-1.1630145,Nd3Sm5YSb7,5.4375,0.9333240326917549
CrystalFlow-gen,formula_NbTcO4_relaxed.cif,-0.0009659752,-1.9085348391422483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbTcO4_relaxed.cif,-2.3199909,NbTcO4,4.0,1.4142135623730951
CrystalFlow-gen,formula_Nb3GaAgSeS6_relaxed.cif,0.736693,-2.387576232920392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3GaAgSeS6_relaxed.cif,-0.9152118,Nb3GaAgSeS6,2.75,1.5343293866268306
CrystalFlow-gen,formula_NaZnN2_relaxed.cif,0.022749051,-0.1819194654234003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaZnN2_relaxed.cif,0.7080153,NaZnN2,3.5,1.8027756377319946
CrystalFlow-gen,formula_Nd2Gd(GePd)4_relaxed.cif,0.0005638711,-0.6499893692131131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Gd(GePd)4_relaxed.cif,-0.86074066,Nd2Gd(GePd)4,4.909090909090909,2.466301812045552
CrystalFlow-gen,formula_OsW2Br13_relaxed.cif,0.99647903,-0.0957959774576414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_OsW2Br13_relaxed.cif,-0.85112536,OsW2Br13,1.875,1.4523687548277813
CrystalFlow-gen,formula_NbWC2_relaxed.cif,0.0013472475,-0.3812880582840323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbWC2_relaxed.cif,0.18984607,NbWC2,4.0,0.0
CrystalFlow-gen,formula_Pm3Pr_relaxed.cif,-0.0010249428,-0.2045830182213715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm3Pr_relaxed.cif,0.029551297,Pm3Pr,12.0,0.0
CrystalFlow-gen,formula_NbIn2F7_relaxed.cif,0.99888647,-0.7734381034461504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbIn2F7_relaxed.cif,-2.9326718,NbIn2F7,1.6,1.4966629547095767
CrystalFlow-gen,formula_Pm3Cd_relaxed.cif,-0.0007769689,-8.647129916501396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm3Cd_relaxed.cif,-0.07518711,Pm3Cd,12.0,0.0
CrystalFlow-gen,formula_NdSm2Pt2O7_relaxed.cif,1.0005355,-0.5153667437002223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSm2Pt2O7_relaxed.cif,-2.6242974,NdSm2Pt2O7,2.8333333333333335,1.2801909579781015
CrystalFlow-gen,formula_Pm2AgHg_relaxed.cif,0.000180237,-3.7823910186071175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2AgHg_relaxed.cif,-0.36762184,Pm2AgHg,8.0,0.0
CrystalFlow-gen,formula_NdEr5MnGa3Ge10_relaxed.cif,-0.00070562214,-0.0597485668449167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdEr5MnGa3Ge10_relaxed.cif,-0.58632606,NdEr5MnGa3Ge10,4.95,2.0609463845524947
CrystalFlow-gen,formula_NpSn2_relaxed.cif,0.0012229271,-6.434170407708269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpSn2_relaxed.cif,-0.11256407,NpSn2,8.333333333333334,3.1446603773522015
CrystalFlow-gen,formula_Nb3Ga2S7_relaxed.cif,0.0005793907,-7.633518393132856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Ga2S7_relaxed.cif,-1.2206832,Nb3Ga2S7,4.416666666666667,2.215789300051388
CrystalFlow-gen,formula_Pr4Zn7Si5_relaxed.cif,-0.0009250194,-0.022184362110337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4Zn7Si5_relaxed.cif,-0.49886012,Pr4Zn7Si5,4.875,2.4462982238476156
CrystalFlow-gen,formula_NaTm3Ta2Cu3S10_relaxed.cif,1.00123,-1.6109037746402597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTm3Ta2Cu3S10_relaxed.cif,-1.5411289,NaTm3Ta2Cu3S10,3.1052631578947367,1.483052926695302
CrystalFlow-gen,formula_NbB3Se3O5_relaxed.cif,0.9983599,-0.852955013316262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbB3Se3O5_relaxed.cif,-1.6199701,NbB3Se3O5,1.5,0.5
CrystalFlow-gen,formula_NdDy7(VSb3)2_relaxed.cif,-0.0005890578,-0.0165889572610215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdDy7(VSb3)2_relaxed.cif,-0.8341099,NdDy7(VSb3)2,4.9375,1.818954026356906
CrystalFlow-gen,formula_NiPPdPt5_relaxed.cif,-0.00080676377,-0.1168233994400436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiPPdPt5_relaxed.cif,-0.24896573,NiPPdPt5,3.125,2.8912583765550943
CrystalFlow-gen,formula_NdSiGeRu2_relaxed.cif,-0.0007762164,-0.0552854675554364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSiGeRu2_relaxed.cif,-0.74196887,NdSiGeRu2,6.6,4.715930449020639
CrystalFlow-gen,formula_NaEr2TlN_relaxed.cif,6.454438e-05,-1.1570737648116458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaEr2TlN_relaxed.cif,-0.8413656,NaEr2TlN,4.8,3.919183588453085
CrystalFlow-gen,formula_Np2SbRu3_relaxed.cif,0.0014234409,-0.3938583832251434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Np2SbRu3_relaxed.cif,-0.24582632,Np2SbRu3,4.416666666666667,1.8008485654145256
CrystalFlow-gen,formula_NbN_relaxed.cif,0.0012694225,-1.0996717856702625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbN_relaxed.cif,-0.5263147,NbN,8.0,0.0
CrystalFlow-gen,formula_NbNiS3_relaxed.cif,0.00027874857,-0.1257873222208117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbNiS3_relaxed.cif,-1.0769879,NbNiS3,3.3333333333333335,1.5347819244295118
CrystalFlow-gen,formula_Nb3Sn_relaxed.cif,0.0016188622,-8.315328605811655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Sn_relaxed.cif,-0.14230457,Nb3Sn,9.5,0.5
CrystalFlow-gen,formula_Nd2CuSi3_relaxed.cif,-0.00033785403,-0.0687047282080674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2CuSi3_relaxed.cif,-0.71438396,Nd2CuSi3,6.0,4.242640687119285
CrystalFlow-gen,formula_Nb5Si4_relaxed.cif,0.00078797713,-7.88789824580772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5Si4_relaxed.cif,-0.56512713,Nb5Si4,5.333333333333333,1.632993161855452
CrystalFlow-gen,formula_Nd2Cu4Si3_relaxed.cif,-0.00015028566,-1.0485259758307637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Cu4Si3_relaxed.cif,-0.49680802,Nd2Cu4Si3,5.333333333333333,2.70801280154532
CrystalFlow-gen,formula_NdSm(Ho4Pb3)2_relaxed.cif,7.28108e-05,-0.014370139614787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSm(Ho4Pb3)2_relaxed.cif,-0.48333374,NdSm(Ho4Pb3)2,5.625,1.4523687548277813
CrystalFlow-gen,formula_Nd5V2P9_relaxed.cif,1.8425286e-05,-0.0947799604238968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd5V2P9_relaxed.cif,-1.132732,Nd5V2P9,3.25,2.222048604328897
CrystalFlow-gen,formula_PaSiB_relaxed.cif,0.00045030937,-1.4601453573421182e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PaSiB_relaxed.cif,-0.6049539,PaSiB,6.0,4.242640687119285
CrystalFlow-gen,formula_Nd2Y2(SiRu)3_relaxed.cif,-1.6249716e-05,-1.00883069052631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Y2(SiRu)3_relaxed.cif,-0.678102,Nd2Y2(SiRu)3,4.4,2.615339366124404
CrystalFlow-gen,formula_PmErIn2_relaxed.cif,-0.0003658086,-8.377859296864198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmErIn2_relaxed.cif,-0.45204014,PmErIn2,8.0,0.0
CrystalFlow-gen,formula_NbSe2_relaxed.cif,0.0020143501,-1.7692604606447218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbSe2_relaxed.cif,-0.7359295,NbSe2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Nb3TlGaS9_relaxed.cif,1.0173216,-0.2184961969315102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3TlGaS9_relaxed.cif,-1.1411711,Nb3TlGaS9,3.142857142857143,1.505093393264677
CrystalFlow-gen,formula_Nd2TiMnO6_relaxed.cif,0.99688196,-2.915439685282758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2TiMnO6_relaxed.cif,-3.3597631,Nd2TiMnO6,3.2,1.9390719429665315
CrystalFlow-gen,formula_NdY3Ru3C2N_relaxed.cif,0.00074055046,-0.1220796622928533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdY3Ru3C2N_relaxed.cif,-0.5872473,NdY3Ru3C2N,2.2,1.077032961426901
CrystalFlow-gen,formula_NdDyCdHg_relaxed.cif,-0.00019447505,-5.4836473270069094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdDyCdHg_relaxed.cif,-0.3854298,NdDyCdHg,8.0,0.0
CrystalFlow-gen,formula_Pr4Ga3Te7_relaxed.cif,0.9994676,-0.1565409005757902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4Ga3Te7_relaxed.cif,-1.1613789,Pr4Ga3Te7,3.9285714285714284,2.186461123573424
CrystalFlow-gen,formula_Nb3(PbS3)4_relaxed.cif,0.9973229,-0.1044987337902569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3(PbS3)4_relaxed.cif,-1.0968047,Nb3(PbS3)4,2.3157894736842106,1.2162336850832993
CrystalFlow-gen,formula_Nb2CuSe4_relaxed.cif,0.001080431,-1.8726438465644184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2CuSe4_relaxed.cif,-0.6674384,Nb2CuSe4,3.7857142857142856,1.8585159758939553
CrystalFlow-gen,formula_Nd2B9Pd8_relaxed.cif,-0.00048975646,-0.0861506709102921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2B9Pd8_relaxed.cif,-0.41334197,Nd2B9Pd8,3.6315789473684212,2.3888012037705724
CrystalFlow-gen,formula_Pr2HoZn_relaxed.cif,-0.0015066676,-1.24956491231167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2HoZn_relaxed.cif,-0.10022074,Pr2HoZn,7.75,1.0897247358851685
CrystalFlow-gen,formula_Nb8Pt7_relaxed.cif,0.0002616383,-0.0486021873029481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb8Pt7_relaxed.cif,-0.5725935,Nb8Pt7,7.266666666666667,2.379542439676633
CrystalFlow-gen,formula_PmVPt2_relaxed.cif,-0.0019887872,-7.651610846448914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmVPt2_relaxed.cif,-0.8486526,PmVPt2,5.0,2.1213203435596424
CrystalFlow-gen,formula_NdAlFeS2O7_relaxed.cif,0.999033,-1.3094270783467614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdAlFeS2O7_relaxed.cif,-2.137772,NdAlFeS2O7,1.9166666666666667,1.0374916331657278
CrystalFlow-gen,formula_Nd2Sb2PRu4_relaxed.cif,-0.00031362474,-0.0594928039542747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Sb2PRu4_relaxed.cif,-0.6371157,Nd2Sb2PRu4,2.888888888888889,1.1967032904743342
CrystalFlow-gen,formula_Pr(AlFe2)4_relaxed.cif,-0.0005554855,-0.5308974213337595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(AlFe2)4_relaxed.cif,-0.20779806,Pr(AlFe2)4,6.076923076923077,1.7303418275695375
CrystalFlow-gen,formula_Pr4Ge3Rh5_relaxed.cif,-0.00012397021,-0.2020593829711382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4Ge3Rh5_relaxed.cif,-0.7962537,Pr4Ge3Rh5,5.416666666666667,2.3614378858841256
CrystalFlow-gen,formula_NaYCrSbO6_relaxed.cif,0.9991107,-0.1392123903216763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaYCrSbO6_relaxed.cif,-2.5082905,NaYCrSbO6,3.15,1.5580436450882884
CrystalFlow-gen,formula_Ni3As5S3_relaxed.cif,-0.00048974156,-0.061379172666315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni3As5S3_relaxed.cif,-0.44749704,Ni3As5S3,3.3636363636363638,0.7713892158398701
CrystalFlow-gen,formula_PS4Cl2O4F_relaxed.cif,1.0039655,-0.7250551644318686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PS4Cl2O4F_relaxed.cif,-1.3412054,PS4Cl2O4F,1.1666666666666667,0.372677996249965
CrystalFlow-gen,formula_NaScCoC2O5_relaxed.cif,0.99946,-1.313682031007168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaScCoC2O5_relaxed.cif,-1.9899075,NaScCoC2O5,2.3,1.6155494421403513
CrystalFlow-gen,formula_PH9Br3N2Cl_relaxed.cif,0.99911296,-0.66835718032371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PH9Br3N2Cl_relaxed.cif,-0.41690361,PH9Br3N2Cl,1.25,0.75
CrystalFlow-gen,formula_Pm2CuIr_relaxed.cif,-0.0013210401,-8.528867852035915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2CuIr_relaxed.cif,-0.4189423,Pm2CuIr,8.0,0.0
CrystalFlow-gen,formula_NdDy2Er_relaxed.cif,-0.00043404102,-0.4693575132906448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdDy2Er_relaxed.cif,0.01973477,NdDy2Er,12.0,0.0
CrystalFlow-gen,formula_Ni5O4F9_relaxed.cif,1.0008909,-0.0368051551127241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni5O4F9_relaxed.cif,-1.6202179,Ni5O4F9,2.9444444444444446,1.4326441064697364
CrystalFlow-gen,formula_NaTl2Pd_relaxed.cif,-0.0012358576,-7.114599258948017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTl2Pd_relaxed.cif,-0.118376136,NaTl2Pd,8.0,0.0
CrystalFlow-gen,formula_Nd(AuS)3_relaxed.cif,0.99972236,-0.4701341679989242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(AuS)3_relaxed.cif,-0.96178424,Nd(AuS)3,2.357142857142857,1.0424656799518874
CrystalFlow-gen,formula_NaLi2ClO2_relaxed.cif,0.9982585,-0.2095121094693457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi2ClO2_relaxed.cif,-1.6970747,NaLi2ClO2,3.1666666666666665,1.0671873729054748
CrystalFlow-gen,formula_Nb11Pb7_relaxed.cif,0.000662297,-0.0291677651171935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb11Pb7_relaxed.cif,0.37308112,Nb11Pb7,4.888888888888889,2.4469683939494713
CrystalFlow-gen,formula_Pr4CrNi2I3_relaxed.cif,0.0008622706,-1.3690094605114538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4CrNi2I3_relaxed.cif,-0.65574396,Pr4CrNi2I3,2.5,1.6881943016134133
CrystalFlow-gen,formula_Nb3F17_relaxed.cif,1.0032619,-1.0491022499667797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3F17_relaxed.cif,-3.0480452,Nb3F17,1.55,1.116915395184434
CrystalFlow-gen,formula_Pr2NdFeCo14_relaxed.cif,-0.002076529,-0.0271494581683035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2NdFeCo14_relaxed.cif,0.07512623,Pr2NdFeCo14,6.5,0.9574271077563381
CrystalFlow-gen,formula_NaSrBiI7_relaxed.cif,0.999863,-0.4012447723760234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSrBiI7_relaxed.cif,-1.0879731,NaSrBiI7,2.8,1.9390719429665317
CrystalFlow-gen,formula_NaNi(HO)7_relaxed.cif,0.99852014,-5.379237266043662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaNi(HO)7_relaxed.cif,-1.2664689,NaNi(HO)7,1.75,1.6770509831248424
CrystalFlow-gen,formula_NaUO2_relaxed.cif,-0.001872044,-5.1552321580757735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaUO2_relaxed.cif,-2.5646281,NaUO2,6.0,0.0
CrystalFlow-gen,formula_NaPCl7_relaxed.cif,1.00049,-0.468925971815584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaPCl7_relaxed.cif,-1.2607708,NaPCl7,1.5555555555555556,1.257078722109418
CrystalFlow-gen,formula_NbCuO_relaxed.cif,-0.001052022,-0.8315886347480823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCuO_relaxed.cif,-1.3325154,NbCuO,2.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_Nb3In2C3_relaxed.cif,0.0003460981,-0.2017965112372314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3In2C3_relaxed.cif,-0.0891033,Nb3In2C3,5.625,2.7810744326608736
CrystalFlow-gen,formula_NdNi9BPd_relaxed.cif,-0.00021172315,-0.8926057084753596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdNi9BPd_relaxed.cif,-0.22766984,NdNi9BPd,3.5,2.8431203515386634
CrystalFlow-gen,formula_Nb5V3SO_relaxed.cif,-0.00023825094,-1.1767513037320243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5V3SO_relaxed.cif,-0.6237056,Nb5V3SO,2.8,1.2489995996796797
CrystalFlow-gen,formula_PbAuO2_relaxed.cif,0.0009835511,-1.0365979474247482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PbAuO2_relaxed.cif,-0.97658646,PbAuO2,2.75,0.82915619758885
CrystalFlow-gen,formula_Nb3V5Fe_relaxed.cif,0.0007215142,-0.0715429768494794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3V5Fe_relaxed.cif,-0.07931065,Nb3V5Fe,3.4444444444444446,2.165954298846436
CrystalFlow-gen,formula_NbIn(Rh2Se5)2_relaxed.cif,0.00023365021,-0.0128575313981015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbIn(Rh2Se5)2_relaxed.cif,-0.78984165,NbIn(Rh2Se5)2,3.375,1.2686114456365274
CrystalFlow-gen,formula_NdUInSn_relaxed.cif,0.00072230026,-0.0117424700852549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdUInSn_relaxed.cif,-0.283158,NdUInSn,12.0,0.0
CrystalFlow-gen,formula_Nb7S9_relaxed.cif,0.000431858,-0.0711502019982311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb7S9_relaxed.cif,-1.3427371,Nb7S9,3.875,0.6959705453537527
CrystalFlow-gen,formula_NaLaPrMgTi2Al2O12_relaxed.cif,0.9995717,-2.0226868443468207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLaPrMgTi2Al2O12_relaxed.cif,-3.2827177,NaLaPrMgTi2Al2O12,3.15,1.5580436450882882
CrystalFlow-gen,formula_Nd(GeRh)2_relaxed.cif,-0.00030424446,-0.1923828183659396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(GeRh)2_relaxed.cif,-0.8006816,Nd(GeRh)2,5.6,4.223742416388575
CrystalFlow-gen,formula_Pr2(ReS3)3_relaxed.cif,1.0019226,-0.7927735726186916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2(ReS3)3_relaxed.cif,-1.3346359,Pr2(ReS3)3,3.142857142857143,1.7670452681218547
CrystalFlow-gen,formula_NdGaCu2_relaxed.cif,-0.0012153313,-0.924458196916983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGaCu2_relaxed.cif,-0.30260473,NdGaCu2,8.0,0.0
CrystalFlow-gen,formula_NbZnAg2(SnS3)3_relaxed.cif,0.99964726,-0.3316500023433865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbZnAg2(SnS3)3_relaxed.cif,-0.7973609,NbZnAg2(SnS3)3,2.5,1.1726039399558574
CrystalFlow-gen,formula_Pm2PbAu_relaxed.cif,-0.00040840358,-3.055551284899721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2PbAu_relaxed.cif,-0.64899737,Pm2PbAu,8.0,0.0
CrystalFlow-gen,formula_NpSb(SeO)2_relaxed.cif,0.0038240403,-1.143847237358363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpSb(SeO)2_relaxed.cif,-1.7769336,NpSb(SeO)2,1.6666666666666667,0.74535599249993
CrystalFlow-gen,formula_NbNi_relaxed.cif,0.0002859831,-1.7799283948731853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbNi_relaxed.cif,-0.15650739,NbNi,12.0,0.0
CrystalFlow-gen,formula_Nb2VO6_relaxed.cif,1.0000762,-0.198507671869093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2VO6_relaxed.cif,-2.8446324,Nb2VO6,2.5,1.2583057392117916
CrystalFlow-gen,formula_Pr3(Ge2Pd)2_relaxed.cif,0.00044887513,-0.7669052907547755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3(Ge2Pd)2_relaxed.cif,-0.859527,Pr3(Ge2Pd)2,3.888888888888889,2.3306863292670035
CrystalFlow-gen,formula_NiSb_relaxed.cif,-0.0006168671,-2.748241729725509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiSb_relaxed.cif,-0.15110263,NiSb,6.0,0.0
CrystalFlow-gen,formula_Ni5N4O9_relaxed.cif,0.0022222511,-0.0524897877812951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni5N4O9_relaxed.cif,-0.6703689,Ni5N4O9,2.2222222222222223,1.511274500970605
CrystalFlow-gen,formula_NdGaAu2_relaxed.cif,0.0005315244,-0.2902922360408081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGaAu2_relaxed.cif,-0.7226896,NdGaAu2,6.75,3.766629793329841
CrystalFlow-gen,formula_Nb(AlNi2)2_relaxed.cif,0.000416141,-0.0469644485218654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb(AlNi2)2_relaxed.cif,-0.49989945,Nb(AlNi2)2,6.571428571428571,2.1285234893930487
CrystalFlow-gen,formula_NdAlRh_relaxed.cif,0.00061101094,-0.0298602818979598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdAlRh_relaxed.cif,-0.76154804,NdAlRh,4.777777777777778,1.7497795275581802
CrystalFlow-gen,formula_Pr2Ga5Co_relaxed.cif,-0.00026497245,-2.010793944270921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Ga5Co_relaxed.cif,-0.5353639,Pr2Ga5Co,4.625,2.394655507583502
CrystalFlow-gen,formula_Pr4InI8_relaxed.cif,-0.0010646097,-0.9945314353093236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4InI8_relaxed.cif,-1.4887706,Pr4InI8,3.769230769230769,1.7166087388016458
CrystalFlow-gen,formula_NaEu2Tl_relaxed.cif,-0.0014236867,-3.10317147162502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaEu2Tl_relaxed.cif,-0.24513435,NaEu2Tl,8.0,0.0
CrystalFlow-gen,formula_Pr3Ni8B_relaxed.cif,-0.0012910701,-0.0414099353850952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Ni8B_relaxed.cif,-0.3477012,Pr3Ni8B,4.75,3.1655699855370965
CrystalFlow-gen,formula_Nd2Cd3O5_relaxed.cif,0.96347296,-1.1728394508274382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Cd3O5_relaxed.cif,-2.3431683,Nd2Cd3O5,3.4,0.8
CrystalFlow-gen,formula_Pr2(WO3)3_relaxed.cif,0.9997158,-0.0948333194819394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2(WO3)3_relaxed.cif,-2.573461,Pr2(WO3)3,3.2142857142857144,1.8196770289795707
CrystalFlow-gen,formula_Nb7P5_relaxed.cif,0.0003353879,-0.18446569300745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb7P5_relaxed.cif,-0.86938727,Nb7P5,5.0,0.816496580927726
CrystalFlow-gen,formula_Nd(GePd)2_relaxed.cif,0.00070048124,-0.2097511098554779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(GePd)2_relaxed.cif,-0.77476454,Nd(GePd)2,6.0,4.147288270665544
CrystalFlow-gen,formula_NdSmSi2SeS_relaxed.cif,0.99676764,-0.362813811778536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSmSi2SeS_relaxed.cif,-1.3596269,NdSmSi2SeS,3.3333333333333335,2.6246692913372702
CrystalFlow-gen,formula_Pm3Ga_relaxed.cif,-0.0013831295,-0.3895713564262327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm3Ga_relaxed.cif,-0.21418042,Pm3Ga,12.0,0.0
CrystalFlow-gen,formula_Nb6CN3_relaxed.cif,2.6762486e-05,-1.9863077789906944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb6CN3_relaxed.cif,-0.8699492,Nb6CN3,4.0,1.8973665961010275
CrystalFlow-gen,formula_NpTcO6_relaxed.cif,0.0019077398,-1.1181759914979847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpTcO6_relaxed.cif,-2.36673,NpTcO6,1.5,0.8660254037844386
CrystalFlow-gen,formula_Pr3Er(BO3)4_relaxed.cif,1.0016061,-0.8331656416143286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Er(BO3)4_relaxed.cif,-3.3944705,Pr3Er(BO3)4,2.3,1.268857754044952
CrystalFlow-gen,formula_Pm2PdRu_relaxed.cif,-0.0007387623,-6.490493765473576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2PdRu_relaxed.cif,-0.4847796,Pm2PdRu,8.0,0.0
CrystalFlow-gen,formula_Nb4(AlPt)3_relaxed.cif,0.0007506311,-5.8313157656653486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb4(AlPt)3_relaxed.cif,-0.6622462,Nb4(AlPt)3,7.1,3.753664875824692
CrystalFlow-gen,formula_Pr2Fe3Pd_relaxed.cif,-0.0011869743,-0.2558934363504578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Fe3Pd_relaxed.cif,-0.051045537,Pr2Fe3Pd,4.333333333333333,3.0912061651652345
CrystalFlow-gen,formula_Nd(NiGe)2_relaxed.cif,-8.2194805e-05,-7.167410521609255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(NiGe)2_relaxed.cif,-0.6903615,Nd(NiGe)2,6.8,4.621688003316537
CrystalFlow-gen,formula_NbAl11Cr4_relaxed.cif,0.00069967285,-0.0316202372113606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbAl11Cr4_relaxed.cif,-0.19505686,NbAl11Cr4,9.25,3.5794552658190883
CrystalFlow-gen,formula_NbRe5Tc2_relaxed.cif,-0.000611566,-0.0950321869286615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbRe5Tc2_relaxed.cif,-0.0992774,NbRe5Tc2,11.25,0.9682458365518543
CrystalFlow-gen,formula_Nb3V3(CrS6)2_relaxed.cif,0.00075053796,-1.876940356408431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3V3(CrS6)2_relaxed.cif,-1.2763922,Nb3V3(CrS6)2,4.1,1.2206555615733703
CrystalFlow-gen,formula_NaH6O2F5_relaxed.cif,1.00104,-0.65475999770117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaH6O2F5_relaxed.cif,-1.7063308,NaH6O2F5,1.4285714285714286,1.049781318335648
CrystalFlow-gen,formula_NaScAgWO6_relaxed.cif,0.9984093,-0.116442468325462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaScAgWO6_relaxed.cif,-2.2847474,NaScAgWO6,3.2,1.8867962264113207
CrystalFlow-gen,formula_NaTbMnO5_relaxed.cif,0.9984963,-0.5972404702226878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTbMnO5_relaxed.cif,-2.1966753,NaTbMnO5,2.5,2.1213203435596424
CrystalFlow-gen,formula_Nd2Al(CuO4)2_relaxed.cif,-0.0006509796,-0.61469645433006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Al(CuO4)2_relaxed.cif,-2.315258,Nd2Al(CuO4)2,3.076923076923077,1.8589301497837802
CrystalFlow-gen,formula_NpUAs4_relaxed.cif,-3.4868717e-06,-0.0884025133520079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpUAs4_relaxed.cif,-0.5783543,NpUAs4,5.333333333333333,1.247219128924647
CrystalFlow-gen,formula_Pr10Tl5Bi2_relaxed.cif,-0.00065402314,-0.0065693508728039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr10Tl5Bi2_relaxed.cif,-0.46890542,Pr10Tl5Bi2,6.411764705882353,1.9721240722635542
CrystalFlow-gen,formula_Nd2V4Fe2NiO11_relaxed.cif,0.9990121,-0.9207035264048088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2V4Fe2NiO11_relaxed.cif,-2.3190897,Nd2V4Fe2NiO11,3.7,1.0049875621120892
CrystalFlow-gen,formula_Pd2I3_relaxed.cif,0.9996797,-0.313129658973342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd2I3_relaxed.cif,-0.23214689,Pd2I3,2.8,0.9797958971132712
CrystalFlow-gen,formula_Nb3Se5_relaxed.cif,0.0006592013,-0.1156370000737593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3Se5_relaxed.cif,-0.81870174,Nb3Se5,3.625,0.8569568250501305
CrystalFlow-gen,formula_NdSiNi_relaxed.cif,-2.739951e-05,-0.0648839953968377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSiNi_relaxed.cif,-0.6992847,NdSiNi,4.916666666666667,1.9346977943739831
CrystalFlow-gen,formula_NaSm(BiO2)2_relaxed.cif,0.9989028,-1.508902840056825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSm(BiO2)2_relaxed.cif,-2.1194367,NaSm(BiO2)2,3.75,1.0897247358851685
CrystalFlow-gen,formula_NaS_relaxed.cif,-0.004297264,-8.609516546321348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaS_relaxed.cif,-1.2137418,NaS,2.0,0.0
CrystalFlow-gen,formula_NdDy3HgI4Br9O2_relaxed.cif,0.99932194,-0.7261200316513935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdDy3HgI4Br9O2_relaxed.cif,-1.9338385,NdDy3HgI4Br9O2,1.9,0.99498743710662
CrystalFlow-gen,formula_NaLiZnB4O9_relaxed.cif,0.99833405,-0.0860254790587394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLiZnB4O9_relaxed.cif,-2.4567983,NaLiZnB4O9,2.4375,1.27322179921646
CrystalFlow-gen,formula_Pr2BrCl5_relaxed.cif,0.99956083,-0.1616355658528495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2BrCl5_relaxed.cif,-2.663363,Pr2BrCl5,3.5,2.0615528128088303
CrystalFlow-gen,formula_NaMgIn2_relaxed.cif,-0.001006037,-0.0062442137589875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaMgIn2_relaxed.cif,-0.11492401,NaMgIn2,9.375,1.996089927833914
CrystalFlow-gen,formula_Pm2TmMg_relaxed.cif,-0.000442259,-0.0166749176462984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2TmMg_relaxed.cif,0.0029618293,Pm2TmMg,12.0,0.0
CrystalFlow-gen,formula_NbCoSb_relaxed.cif,0.0010993853,-0.6037379539148665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCoSb_relaxed.cif,-0.14779845,NbCoSb,4.75,2.5860201081971503
CrystalFlow-gen,formula_NdUGe4_relaxed.cif,0.0005338639,-0.0093402073711886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdUGe4_relaxed.cif,-0.5058758,NdUGe4,5.666666666666667,2.9249881291307074
CrystalFlow-gen,formula_NbAlCo2_relaxed.cif,0.00030628592,-1.3389897248435181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbAlCo2_relaxed.cif,-0.44838533,NbAlCo2,8.0,0.0
CrystalFlow-gen,formula_NaZn2S3_relaxed.cif,1.0007486,-2.944699725898317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaZn2S3_relaxed.cif,-1.1269592,NaZn2S3,3.6666666666666665,1.2472191289246473
CrystalFlow-gen,formula_NpP_relaxed.cif,-0.0012446754,-5.0436097894016816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpP_relaxed.cif,-0.881075,NpP,6.0,0.0
CrystalFlow-gen,formula_Nd3Sn2Cl_relaxed.cif,0.00085007027,-5.369568850189963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Sn2Cl_relaxed.cif,-1.2332739,Nd3Sn2Cl,6.0,0.0
CrystalFlow-gen,formula_Nd2AlN2_relaxed.cif,1.0019276,-0.1479602182329812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2AlN2_relaxed.cif,-1.2326356,Nd2AlN2,2.8,1.16619037896906
CrystalFlow-gen,formula_Nb3In2SnSe5S_relaxed.cif,0.00070908293,-2.641752487001237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3In2SnSe5S_relaxed.cif,-0.9337331,Nb3In2SnSe5S,3.6666666666666665,0.8498365855987975
CrystalFlow-gen,formula_P9Ru8Rh_relaxed.cif,-0.00031952932,-0.0240667735972791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P9Ru8Rh_relaxed.cif,-0.6015043,P9Ru8Rh,4.111111111111111,0.6573421981221795
CrystalFlow-gen,formula_P2Pd2SCl_relaxed.cif,0.9974823,-0.0628907361653787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_P2Pd2SCl_relaxed.cif,-0.70650685,P2Pd2SCl,2.5,1.1902380714238083
CrystalFlow-gen,formula_NaLa2Ni6O11_relaxed.cif,0.9987062,-0.0852365225129232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLa2Ni6O11_relaxed.cif,-1.6118228,NaLa2Ni6O11,3.25,1.299038105676658
CrystalFlow-gen,formula_Nb2AlFe_relaxed.cif,0.0011410266,-0.0243847573678752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2AlFe_relaxed.cif,-0.17789435,Nb2AlFe,7.625,1.1110243021644486
CrystalFlow-gen,formula_NdZnGa2Cu_relaxed.cif,-0.0010417737,-0.6879041516881544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdZnGa2Cu_relaxed.cif,-0.44945794,NdZnGa2Cu,6.8,4.621688003316537
CrystalFlow-gen,formula_Pr2Nb4SeBr13_relaxed.cif,0.016365442,-3.008107419040785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Nb4SeBr13_relaxed.cif,-1.3568014,Pr2Nb4SeBr13,3.0,1.8439088914585775
CrystalFlow-gen,formula_Nd3CoSn8_relaxed.cif,0.0008818172,-0.0084860120604188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3CoSn8_relaxed.cif,-0.47806257,Nd3CoSn8,6.416666666666667,3.661928757119972
CrystalFlow-gen,formula_Nd6Sb11Ru3_relaxed.cif,0.0013601556,-0.0228842299661473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd6Sb11Ru3_relaxed.cif,-0.86037326,Nd6Sb11Ru3,3.8,2.249444375840399
CrystalFlow-gen,formula_NpNi_relaxed.cif,0.00021668524,-1.9853792148005929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NpNi_relaxed.cif,-0.09177259,NpNi,6.0,0.0
CrystalFlow-gen,formula_PmAg3_relaxed.cif,-0.0009873956,-1.167324982886386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmAg3_relaxed.cif,-0.21938503,PmAg3,12.0,0.0
CrystalFlow-gen,formula_Pr(NiP)2_relaxed.cif,-0.0011661984,-1.0845205117486481e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr(NiP)2_relaxed.cif,-0.95426464,Pr(NiP)2,6.8,4.621688003316537
CrystalFlow-gen,formula_NaTl2Hg_relaxed.cif,-0.0012544766,-0.2735287296097988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaTl2Hg_relaxed.cif,-0.12100975,NaTl2Hg,8.0,0.0
CrystalFlow-gen,formula_Nd2Eu2(BC)3_relaxed.cif,0.0016678907,-1.1316481826007993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Eu2(BC)3_relaxed.cif,-0.2974006,Nd2Eu2(BC)3,2.8,1.8867962264113207
CrystalFlow-gen,formula_PmAs3_relaxed.cif,0.99600697,-0.3422558198732211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmAs3_relaxed.cif,-0.7291961,PmAs3,3.0,1.8708286933869707
CrystalFlow-gen,formula_Nb5BO11F_relaxed.cif,0.99783134,-0.1301409429721416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5BO11F_relaxed.cif,-2.8178425,Nb5BO11F,2.4444444444444446,1.0657403385139377
CrystalFlow-gen,formula_Nd2Fe3W_relaxed.cif,-0.0007100627,-0.0491151200625113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Fe3W_relaxed.cif,0.0064918995,Nd2Fe3W,4.333333333333333,1.699673171197595
CrystalFlow-gen,formula_NbCu2Te3_relaxed.cif,0.0010466017,-0.1000924936520656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCu2Te3_relaxed.cif,-0.28485906,NbCu2Te3,4.5,1.5
CrystalFlow-gen,formula_Nd2FeGe6_relaxed.cif,-0.0006555021,-0.0677016099036725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2FeGe6_relaxed.cif,-0.51098263,Nd2FeGe6,5.666666666666667,5.185449728701348
CrystalFlow-gen,formula_NaPt3_relaxed.cif,-0.0034458563,-8.180241584316537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaPt3_relaxed.cif,-0.015362114,NaPt3,12.0,0.0
CrystalFlow-gen,formula_Nd4Ge9Pd4Pt3_relaxed.cif,0.00087213516,-6.310076782757635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4Ge9Pd4Pt3_relaxed.cif,-0.75871444,Nd4Ge9Pd4Pt3,4.8,2.657066051117284
CrystalFlow-gen,formula_NdGa3_relaxed.cif,0.00011074543,-9.59650163971328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdGa3_relaxed.cif,-0.525981,NdGa3,12.0,0.0
CrystalFlow-gen,formula_Nd2Se3_relaxed.cif,0.99918973,-0.6356868947999963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Se3_relaxed.cif,-2.1554449,Nd2Se3,3.75,1.0428326807307104
CrystalFlow-gen,formula_NdCuSn_relaxed.cif,0.0007730536,-0.0212970033541496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCuSn_relaxed.cif,-0.525183,NdCuSn,5.444444444444445,2.832788618662658
CrystalFlow-gen,formula_Pm2EuMg_relaxed.cif,-0.00024303049,-0.0289217697306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2EuMg_relaxed.cif,-0.03441,Pm2EuMg,8.0,0.0
CrystalFlow-gen,formula_NdZn_relaxed.cif,-0.00012145564,-0.4642522639870841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdZn_relaxed.cif,-0.29754117,NdZn,5.666666666666667,1.8856180831641267
CrystalFlow-gen,formula_Nd2Fe7O11_relaxed.cif,1.0003346,-0.1808443504743236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Fe7O11_relaxed.cif,-2.0733712,Nd2Fe7O11,3.25,1.479019945774904
CrystalFlow-gen,formula_NdSm2Mn2GeC2_relaxed.cif,-0.0014046431,-1.1909481893123202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSm2Mn2GeC2_relaxed.cif,-0.33974308,NdSm2Mn2GeC2,2.125,0.7806247497997998
CrystalFlow-gen,formula_Pm3Lu_relaxed.cif,-0.00088198483,-0.0434419710285949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm3Lu_relaxed.cif,0.021651298,Pm3Lu,12.0,0.0
CrystalFlow-gen,formula_Nd2Ge4Au_relaxed.cif,-0.00018713623,-0.0749248858318976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Ge4Au_relaxed.cif,-0.65089077,Nd2Ge4Au,4.857142857142857,3.3986792152486625
CrystalFlow-gen,formula_NdLuIn2_relaxed.cif,0.0002419576,-5.832547807715478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdLuIn2_relaxed.cif,-0.44961947,NdLuIn2,8.0,0.0
CrystalFlow-gen,formula_NiSnF4_relaxed.cif,1.0007845,-1.6828788013010818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NiSnF4_relaxed.cif,-2.3748217,NiSnF4,3.1666666666666665,1.4624940645653537
CrystalFlow-gen,formula_Pr2MgGe3_relaxed.cif,-0.00090834126,-2.172099268272754e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2MgGe3_relaxed.cif,-0.69905055,Pr2MgGe3,9.333333333333334,1.247219128924647
CrystalFlow-gen,formula_NaLi2CoCu2S2O11_relaxed.cif,-0.002433002,-2.0223604192432134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLi2CoCu2S2O11_relaxed.cif,-1.776123,NaLi2CoCu2S2O11,2.210526315789474,1.280581585325941
CrystalFlow-gen,formula_PmSnPd2_relaxed.cif,9.253621e-06,-1.470237155408063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmSnPd2_relaxed.cif,-0.8737403,PmSnPd2,7.0,0.7071067811865476
CrystalFlow-gen,formula_Nb2SiB3Mo_relaxed.cif,0.0009521544,-0.0371858616453622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2SiB3Mo_relaxed.cif,-0.73163223,Nb2SiB3Mo,4.0,2.32992949004287
CrystalFlow-gen,formula_Pr4Ge9Ir5_relaxed.cif,0.0006567277,-0.0717612339557469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4Ge9Ir5_relaxed.cif,-0.63909274,Pr4Ge9Ir5,4.388888888888889,1.975935471530971
CrystalFlow-gen,formula_NdSmCuSi_relaxed.cif,-0.00031733885,-1.6631126412082688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdSmCuSi_relaxed.cif,-0.4370429,NdSmCuSi,9.25,1.0897247358851685
CrystalFlow-gen,formula_Pr3Cu4(SO2)3_relaxed.cif,-3.701076e-05,-1.4473334531917543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Cu4(SO2)3_relaxed.cif,-2.0237322,Pr3Cu4(SO2)3,2.8125,1.2854352375751958
CrystalFlow-gen,formula_Nb4NiSb_relaxed.cif,-0.00021671131,-0.0222610393351243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb4NiSb_relaxed.cif,-0.19251473,Nb4NiSb,5.222222222222222,2.4620577562400374
CrystalFlow-gen,formula_Nb(TlCl2)5_relaxed.cif,0.9985632,-0.3775653123829558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb(TlCl2)5_relaxed.cif,-1.4467775,Nb(TlCl2)5,2.6875,1.529654781315052
CrystalFlow-gen,formula_Nd3H2S3O2_relaxed.cif,0.9723668,-0.5444684711802921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3H2S3O2_relaxed.cif,-2.3562317,Nd3H2S3O2,3.0,1.8973665961010275
CrystalFlow-gen,formula_Nb5VS10_relaxed.cif,0.0017219186,-0.0688276740786913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5VS10_relaxed.cif,-1.3388233,Nb5VS10,3.625,1.4523687548277813
CrystalFlow-gen,formula_PmDy3_relaxed.cif,-0.0010083243,-0.6039724791987361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmDy3_relaxed.cif,0.01965803,PmDy3,12.0,0.0
CrystalFlow-gen,formula_NdRhS3_relaxed.cif,0.99903846,-0.0509454291847829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdRhS3_relaxed.cif,-1.4168873,NdRhS3,3.2,1.8867962264113207
CrystalFlow-gen,formula_Nd(Fe5Mo)2_relaxed.cif,-0.0012948737,5.9229483106317775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(Fe5Mo)2_relaxed.cif,0.0060746074,Nd(Fe5Mo)2,8.153846153846153,3.0343204497409264
CrystalFlow-gen,formula_Nd(SiPd)2_relaxed.cif,0.0010636374,-0.2186598174530855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(SiPd)2_relaxed.cif,-0.88002086,Nd(SiPd)2,6.0,4.242640687119285
CrystalFlow-gen,formula_NaInIr2_relaxed.cif,0.0006894171,-1.1067497930494372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaInIr2_relaxed.cif,0.5143156,NaInIr2,8.0,0.0
CrystalFlow-gen,formula_NbCrTe4Os_relaxed.cif,0.00012216717,-0.0708901264040205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbCrTe4Os_relaxed.cif,-0.48048073,NbCrTe4Os,3.9285714285714284,1.4374722712498649
CrystalFlow-gen,formula_Pr3Mn4Ni_relaxed.cif,-0.0017735809,-0.2404958697879728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3Mn4Ni_relaxed.cif,0.011051774,Pr3Mn4Ni,5.375,3.119995993587171
CrystalFlow-gen,formula_NbAl(TlTe3)2_relaxed.cif,1.0009638,-0.0875550418608464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbAl(TlTe3)2_relaxed.cif,-0.61102104,NbAl(TlTe3)2,2.9,1.374772708486752
CrystalFlow-gen,formula_Nd(PPt)2_relaxed.cif,-0.0015752167,-0.1666605306245022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd(PPt)2_relaxed.cif,-1.0196477,Nd(PPt)2,4.8,2.638181191654584
CrystalFlow-gen,formula_Nd2OF2_relaxed.cif,1.0009304,-2.7604157341411093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2OF2_relaxed.cif,-3.6520288,Nd2OF2,4.4,1.0198039027185568
CrystalFlow-gen,formula_Nd13Ni7_relaxed.cif,-0.00022804737,-0.691514351881338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd13Ni7_relaxed.cif,-0.22012016,Nd13Ni7,3.25,1.3369741957120937
CrystalFlow-gen,formula_Nd3Sm2Tm3_relaxed.cif,-0.00020526722,-0.0138990615512047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Sm2Tm3_relaxed.cif,0.027467474,Nd3Sm2Tm3,7.125,2.027159342528357
CrystalFlow-gen,formula_PmMgHg2_relaxed.cif,-0.0005393326,-5.988730004855758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmMgHg2_relaxed.cif,-0.4391332,PmMgHg2,8.0,0.0
CrystalFlow-gen,formula_PdAu_relaxed.cif,0.0003293343,-6.348454492722537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PdAu_relaxed.cif,-0.07525285,PdAu,12.0,0.0
CrystalFlow-gen,formula_Nd2Mn3(FeO5)2_relaxed.cif,0.9993403,-0.0848353597098051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Mn3(FeO5)2_relaxed.cif,-2.2089288,Nd2Mn3(FeO5)2,3.411764705882353,1.5740103717952532
CrystalFlow-gen,formula_PbSe_relaxed.cif,0.9972044,-4.726051938105472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PbSe_relaxed.cif,-0.40775478,PbSe,6.0,0.0
CrystalFlow-gen,formula_Ni6Sb3As2_relaxed.cif,-0.0005964115,-0.0425879337409584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Ni6Sb3As2_relaxed.cif,-0.21868312,Ni6Sb3As2,5.0,1.2792042981336627
CrystalFlow-gen,formula_Pr3In5Ir2_relaxed.cif,0.00055546314,-0.6928177598145774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3In5Ir2_relaxed.cif,-0.51975864,Pr3In5Ir2,3.1,1.7
CrystalFlow-gen,formula_Nd2Ge2Pt_relaxed.cif,0.00041597337,-1.6544502116236612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Ge2Pt_relaxed.cif,-0.99098074,Nd2Ge2Pt,5.4,3.7735924528226414
CrystalFlow-gen,formula_Pm2AlCd_relaxed.cif,0.00013557076,-9.466208142665017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2AlCd_relaxed.cif,-0.30994767,Pm2AlCd,8.0,0.0
CrystalFlow-gen,formula_NbFe(PS3)2_relaxed.cif,0.9980061,-0.6477086840857251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbFe(PS3)2_relaxed.cif,-0.8671887,NbFe(PS3)2,2.5,1.284523257866513
CrystalFlow-gen,formula_Pr11Nd(GaRu3)2_relaxed.cif,-0.001556024,-0.0684008053931486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr11Nd(GaRu3)2_relaxed.cif,-0.30208784,Pr11Nd(GaRu3)2,2.95,1.2031209415515964
CrystalFlow-gen,formula_NdMo3O8_relaxed.cif,0.9984673,-0.1561030616161333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdMo3O8_relaxed.cif,-2.2197855,NdMo3O8,2.1666666666666665,1.7716909687891083
CrystalFlow-gen,formula_NdTa6NO9_relaxed.cif,0.0023605004,-0.0609977877206931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdTa6NO9_relaxed.cif,-2.670938,NdTa6NO9,3.2941176470588234,1.2254509797646858
CrystalFlow-gen,formula_NaSc2GaAs_relaxed.cif,-0.0017823838,-1.2845043105563023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSc2GaAs_relaxed.cif,-0.74833715,NaSc2GaAs,5.0,1.7888543819998317
CrystalFlow-gen,formula_PmTmIn2_relaxed.cif,-0.00019439682,-7.803070703183318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmTmIn2_relaxed.cif,-0.44182503,PmTmIn2,8.0,0.0
CrystalFlow-gen,formula_Pr3MoO8_relaxed.cif,0.99900734,-0.0546320855619809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3MoO8_relaxed.cif,-3.0322592,Pr3MoO8,2.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_PaInPd2_relaxed.cif,0.00023147091,-6.698433200591115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PaInPd2_relaxed.cif,-0.5734432,PaInPd2,8.0,0.0
CrystalFlow-gen,formula_Pa3Ni5_relaxed.cif,8.261576e-05,-0.0418105487236659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pa3Ni5_relaxed.cif,-0.36227587,Pa3Ni5,6.25,1.713913650100261
CrystalFlow-gen,formula_Nd3(NiGe)4_relaxed.cif,-0.00011808053,-0.0639340326430802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3(NiGe)4_relaxed.cif,-0.6672013,Nd3(NiGe)4,5.0,2.335496832484569
CrystalFlow-gen,formula_Pr2Hg3S2_relaxed.cif,-0.0005288832,-0.4767533786381496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2Hg3S2_relaxed.cif,-1.1500856,Pr2Hg3S2,3.5714285714285716,2.7180425129200643
CrystalFlow-gen,formula_Nd4AgS9_relaxed.cif,0.9997121,-0.0871785217226995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4AgS9_relaxed.cif,-1.7912289,Nd4AgS9,3.142857142857143,2.1333120747240115
CrystalFlow-gen,formula_Pr4Zn3O9_relaxed.cif,1.0004169,-0.674038923306439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr4Zn3O9_relaxed.cif,-2.850564,Pr4Zn3O9,2.6875,1.6092991486979666
CrystalFlow-gen,formula_Nb6(BC)5_relaxed.cif,0.0002571866,-0.2926088130007014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb6(BC)5_relaxed.cif,-0.39993632,Nb6(BC)5,3.8125,2.7436005084559962
CrystalFlow-gen,formula_Nd3AlC_relaxed.cif,0.0010789707,-0.9446324363238968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3AlC_relaxed.cif,-0.22406855,Nd3AlC,4.8,3.919183588453085
CrystalFlow-gen,formula_NaZn4F11_relaxed.cif,1.000865,-0.0139277890841052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaZn4F11_relaxed.cif,-2.4362876,NaZn4F11,3.125,1.6153559979150107
CrystalFlow-gen,formula_Nb2Sn(AsO5)2_relaxed.cif,0.9991529,-0.711729728470186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2Sn(AsO5)2_relaxed.cif,-2.2865078,Nb2Sn(AsO5)2,1.8666666666666667,1.024152766382481
CrystalFlow-gen,formula_Nb7Se9_relaxed.cif,0.0007601045,-0.0067276750426309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb7Se9_relaxed.cif,-0.69436026,Nb7Se9,4.75,1.299038105676658
CrystalFlow-gen,formula_NaLiFeCoNiSnO8_relaxed.cif,0.998953,-0.2320399746299978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaLiFeCoNiSnO8_relaxed.cif,-1.4580833,NaLiFeCoNiSnO8,2.9285714285714284,1.279748061940637
CrystalFlow-gen,formula_PmPrMgGa_relaxed.cif,-0.0002889894,-5.4009261861129486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PmPrMgGa_relaxed.cif,-0.34558654,PmPrMgGa,8.0,0.0
CrystalFlow-gen,formula_Pr_relaxed.cif,-0.00037411973,-0.3915968671306629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr_relaxed.cif,0.013650551,Pr,12.0,0.0
CrystalFlow-gen,formula_Nd4Mn4SiGe3_relaxed.cif,-0.0009118095,-0.7919755745904071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd4Mn4SiGe3_relaxed.cif,-0.48910105,Nd4Mn4SiGe3,3.6666666666666665,2.560381915956203
CrystalFlow-gen,formula_NdCrMoPbSN3_relaxed.cif,-0.00019231066,-2.5130945885317058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCrMoPbSN3_relaxed.cif,-0.6876253,NdCrMoPbSN3,2.875,1.7633419974582356
CrystalFlow-gen,formula_Pm2Fe3O5_relaxed.cif,0.0011195838,-2.001668746084525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2Fe3O5_relaxed.cif,-2.3343475,Pm2Fe3O5,2.8,1.077032961426901
CrystalFlow-gen,formula_NdYSb2_relaxed.cif,-0.0012249202,-0.026608719537364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdYSb2_relaxed.cif,-1.2788572,NdYSb2,6.0,0.0
CrystalFlow-gen,formula_Nd3Tc8Ge7_relaxed.cif,0.00034912303,-0.0277461485647579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Tc8Ge7_relaxed.cif,-0.38811255,Nd3Tc8Ge7,6.111111111111111,3.710179523792
CrystalFlow-gen,formula_Pm2OsAu_relaxed.cif,-0.00063792616,-7.41109069370042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2OsAu_relaxed.cif,-0.32454658,Pm2OsAu,8.0,0.0
CrystalFlow-gen,formula_Nd2CuWO7_relaxed.cif,0.9989681,-0.4557858402785637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2CuWO7_relaxed.cif,-2.6879916,Nd2CuWO7,2.272727272727273,1.6006197146962737
CrystalFlow-gen,formula_Nb5Ga2Ge_relaxed.cif,0.00094395503,-0.0565253845023814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb5Ga2Ge_relaxed.cif,-0.3053107,Nb5Ga2Ge,7.5,0.5
CrystalFlow-gen,formula_Pb2O3_relaxed.cif,0.9994521,-1.467200211911792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pb2O3_relaxed.cif,-1.3220623,Pb2O3,4.0,1.2649110640673518
CrystalFlow-gen,formula_Pr2AlIr_relaxed.cif,0.0001260452,-0.0062162538813199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2AlIr_relaxed.cif,-0.6376711,Pr2AlIr,2.5,0.5
CrystalFlow-gen,formula_NaCu3Cl8_relaxed.cif,-0.00070440024,-0.2126067984961423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaCu3Cl8_relaxed.cif,-1.0205903,NaCu3Cl8,2.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_Nd3B6O11_relaxed.cif,1.0020833,-0.2317280510286435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3B6O11_relaxed.cif,-3.023546,Nd3B6O11,2.0,1.5491933384829668
CrystalFlow-gen,formula_Nd2Ni3_relaxed.cif,-3.6105514e-05,-0.1262810277500569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Ni3_relaxed.cif,-0.33334094,Nd2Ni3,5.6,1.9595917942265424
CrystalFlow-gen,formula_Pm2IrPd_relaxed.cif,-0.0005675256,-2.6166789115025973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pm2IrPd_relaxed.cif,-0.72453964,Pm2IrPd,8.0,0.0
CrystalFlow-gen,formula_NaV7O12_relaxed.cif,0.997579,-0.1331953702571933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaV7O12_relaxed.cif,-2.4101655,NaV7O12,3.25,1.2196310917650468
CrystalFlow-gen,formula_Np2(SiTc)7_relaxed.cif,0.00080851465,-0.0373001856814308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Np2(SiTc)7_relaxed.cif,-0.49067777,Np2(SiTc)7,5.3125,2.4677608777999542
CrystalFlow-gen,formula_NdCr3O8_relaxed.cif,0.9999666,-0.1543104286820529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdCr3O8_relaxed.cif,-2.1943042,NdCr3O8,2.5833333333333335,1.9346977943739831
CrystalFlow-gen,formula_Pr2FeCuAs3O_relaxed.cif,-0.0014932491,-0.4506054460198165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr2FeCuAs3O_relaxed.cif,-1.1706089,Pr2FeCuAs3O,3.125,2.8912583765550943
CrystalFlow-gen,formula_NdAgO2_relaxed.cif,0.99949586,-0.6621761748057002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdAgO2_relaxed.cif,-2.43148,NdAgO2,3.0,1.3228756555322954
CrystalFlow-gen,formula_Nb2Tl3VS8_relaxed.cif,0.38704184,-1.2279838291906828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2Tl3VS8_relaxed.cif,-1.0271724,Nb2Tl3VS8,2.7857142857142856,1.2637004294967236
CrystalFlow-gen,formula_Nb3SnTeSe4_relaxed.cif,0.0009579025,-0.8309653336581969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb3SnTeSe4_relaxed.cif,-0.6162362,Nb3SnTeSe4,4.777777777777778,2.249828525701843
CrystalFlow-gen,formula_Nd3Ga2Pd_relaxed.cif,-0.00023522973,-0.0334522527646896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd3Ga2Pd_relaxed.cif,-0.64521676,Nd3Ga2Pd,4.166666666666667,2.266911751455907
CrystalFlow-gen,formula_NdTmMg4_relaxed.cif,-0.00068227947,-0.0447496466768828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NdTmMg4_relaxed.cif,-0.07829001,NdTmMg4,10.333333333333334,0.4714045207910317
CrystalFlow-gen,formula_NbB12O_relaxed.cif,-0.00075588,-0.1304805031457978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbB12O_relaxed.cif,-0.45785958,NbB12O,3.7857142857142856,1.4232042032265197
CrystalFlow-gen,formula_PbICl2_relaxed.cif,1.0005934,-0.6987297732871752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_PbICl2_relaxed.cif,-1.1270058,PbICl2,4.0,2.449489742783178
CrystalFlow-gen,formula_Pr3In3Rh4_relaxed.cif,-0.0008836165,-0.7915270693078844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pr3In3Rh4_relaxed.cif,-0.6214056,Pr3In3Rh4,5.0,1.7888543819998317
CrystalFlow-gen,formula_NaSbAu_relaxed.cif,-0.0018397495,-5.503629957890279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaSbAu_relaxed.cif,-0.3758886,NaSbAu,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Nd11(Co3Pb)2_relaxed.cif,-0.00043944642,-2.0685790254809666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd11(Co3Pb)2_relaxed.cif,-0.17737037,Nd11(Co3Pb)2,2.1052631578947367,1.020564180508701
CrystalFlow-gen,formula_Nb2Ag3O9F_relaxed.cif,0.00027432293,-0.1190259445401737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nb2Ag3O9F_relaxed.cif,-1.689964,Nb2Ag3O9F,2.533333333333333,0.9568466729604884
CrystalFlow-gen,formula_NbSi4C_relaxed.cif,0.0008066371,-0.4362287332935001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbSi4C_relaxed.cif,-0.2379263,NbSi4C,3.75,2.165063509461097
CrystalFlow-gen,formula_Pd3Se(SO)2_relaxed.cif,-0.00043964759,-2.505399251113944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Pd3Se(SO)2_relaxed.cif,-0.6768538,Pd3Se(SO)2,2.5,1.118033988749895
CrystalFlow-gen,formula_NaMg5Nb2O12_relaxed.cif,1.0006564,-0.4127826737782131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NaMg5Nb2O12_relaxed.cif,-2.6235387,NaMg5Nb2O12,2.95,1.243985530462473
CrystalFlow-gen,formula_NbO2_relaxed.cif,0.9633211,-0.0883047314697087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_NbO2_relaxed.cif,-2.8405128,NbO2,3.2777777777777777,1.6263645742560497
CrystalFlow-gen,formula_Nd2Cu3O8_relaxed.cif,-0.0010023192,-2.116538828706059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part1/formula_Nd2Cu3O8_relaxed.cif,-1.9556502,Nd2Cu3O8,3.4615384615384617,2.4373814642699787
CrystalFlow-gen,formula_Li2MgTl_relaxed.cif,-0.0017871559,-0.0257442084605888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MgTl_relaxed.cif,-0.12108277,Li2MgTl,9.5,0.5
CrystalFlow-gen,formula_Li3Ti2(CO4)3_relaxed.cif,0.99997747,-0.3105010111406276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ti2(CO4)3_relaxed.cif,-2.378856,Li3Ti2(CO4)3,1.75,0.7664854858377946
CrystalFlow-gen,formula_Li4Mg2B4IrRh7_relaxed.cif,-0.00012574345,-0.0849403015427517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mg2B4IrRh7_relaxed.cif,-0.4338352,Li4Mg2B4IrRh7,2.7777777777777777,1.6517854163687227
CrystalFlow-gen,formula_Li4Cr2FeCoO8_relaxed.cif,0.0015984364,-0.0687858957255196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Cr2FeCoO8_relaxed.cif,-2.0692804,Li4Cr2FeCoO8,5.75,0.4330127018922193
CrystalFlow-gen,formula_LiV4CrO12_relaxed.cif,0.99947834,-3.337939806924365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiV4CrO12_relaxed.cif,-2.222174,LiV4CrO12,1.8888888888888888,0.9938079899999066
CrystalFlow-gen,formula_LiErRu2_relaxed.cif,-0.001666598,-1.0712559157667094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiErRu2_relaxed.cif,-0.030498251,LiErRu2,7.0,4.06201920231798
CrystalFlow-gen,formula_Li2MoF6_relaxed.cif,1.000518,-1.2702679820725422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MoF6_relaxed.cif,-2.9938424,Li2MoF6,4.0,1.4142135623730951
CrystalFlow-gen,formula_LiScIn2_relaxed.cif,-0.002407737,-0.0593720467709047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiScIn2_relaxed.cif,-0.36215436,LiScIn2,12.0,0.0
CrystalFlow-gen,formula_LiScPd2_relaxed.cif,-0.001114361,-1.4190412951230166e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiScPd2_relaxed.cif,-0.76376307,LiScPd2,8.0,0.0
CrystalFlow-gen,formula_LiPPd_relaxed.cif,-0.0013894439,-0.3791738471406444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPPd_relaxed.cif,-0.638628,LiPPd,6.0,3.0550504633038935
CrystalFlow-gen,formula_LiCaCoN_relaxed.cif,-0.0017732494,-2.1356132027246155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCaCoN_relaxed.cif,-0.47014374,LiCaCoN,3.0,0.0
CrystalFlow-gen,formula_Li7Mn2FeO10_relaxed.cif,0.9978813,-0.1529306523519687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7Mn2FeO10_relaxed.cif,-1.9411143,Li7Mn2FeO10,3.85,1.3143439428094914
CrystalFlow-gen,formula_Li2SmSn_relaxed.cif,-0.00013712049,-1.3491685216696094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SmSn_relaxed.cif,-0.37489635,Li2SmSn,8.0,0.0
CrystalFlow-gen,formula_Li2N_relaxed.cif,0.011891246,-4.115300067307246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2N_relaxed.cif,-0.18042786,Li2N,4.666666666666667,2.8674417556808756
CrystalFlow-gen,formula_LiInCu2_relaxed.cif,-0.00033921003,-1.341423925656726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiInCu2_relaxed.cif,-0.12606673,LiInCu2,12.0,0.0
CrystalFlow-gen,formula_LiV3OF10_relaxed.cif,1.0002382,-1.6711334612487974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiV3OF10_relaxed.cif,-3.0164802,LiV3OF10,2.066666666666667,1.236482466066094
CrystalFlow-gen,formula_Li5VF6_relaxed.cif,1.0002146,-0.929716241637086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5VF6_relaxed.cif,-2.95421,Li5VF6,4.25,0.924211375534118
CrystalFlow-gen,formula_Li7CuO6_relaxed.cif,0.0011770092,-0.1158040085096368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7CuO6_relaxed.cif,-1.7577057,Li7CuO6,3.4285714285714284,1.4982983545287878
CrystalFlow-gen,formula_LiV5O7F5_relaxed.cif,1.0000203,-3.0728574880793884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiV5O7F5_relaxed.cif,-2.7388425,LiV5O7F5,3.111111111111111,1.3698697784375502
CrystalFlow-gen,formula_Li3Cu4O5_relaxed.cif,-0.0007629581,-0.0463444237385742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cu4O5_relaxed.cif,-1.337786,Li3Cu4O5,3.5833333333333335,0.9537935951882998
CrystalFlow-gen,formula_LiTbBiSe4O13_relaxed.cif,0.99927866,-0.1235400197127775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTbBiSe4O13_relaxed.cif,-1.6692504,LiTbBiSe4O13,2.0,1.378404875209022
CrystalFlow-gen,formula_Li3Mn3(NiO4)2_relaxed.cif,1.0001824,-0.0620882788827002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3(NiO4)2_relaxed.cif,-1.7970896,Li3Mn3(NiO4)2,4.0,0.9354143466934853
CrystalFlow-gen,formula_Li4Fe(NiO4)2_relaxed.cif,0.99701345,-0.1517009887839905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Fe(NiO4)2_relaxed.cif,-1.3115442,Li4Fe(NiO4)2,3.066666666666667,1.2892719737209146
CrystalFlow-gen,formula_Lu2AgPb_relaxed.cif,-0.00047010183,-4.794419840140711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu2AgPb_relaxed.cif,-0.43144006,Lu2AgPb,8.0,0.0
CrystalFlow-gen,formula_Li3EuAs2_relaxed.cif,-0.0013653263,-0.015013521399107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3EuAs2_relaxed.cif,-0.7729206,Li3EuAs2,4.833333333333333,1.2133516482134197
CrystalFlow-gen,formula_LiBC4_relaxed.cif,0.0038120598,-0.6858555245775771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBC4_relaxed.cif,0.12636119,LiBC4,2.1666666666666665,0.8975274678557507
CrystalFlow-gen,formula_LiBC3_relaxed.cif,0.005960889,-5.592272568204034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBC3_relaxed.cif,-0.059347376,LiBC3,2.0,0.6324555320336759
CrystalFlow-gen,formula_Li3CaNi2H2NF7_relaxed.cif,0.99963236,-0.0661458138043572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3CaNi2H2NF7_relaxed.cif,-2.3478434,Li3CaNi2H2NF7,2.3125,1.4017288432503627
CrystalFlow-gen,formula_Li3Mn2Fe2O7F2_relaxed.cif,0.9988558,-0.5753735331726241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn2Fe2O7F2_relaxed.cif,-2.0096197,Li3Mn2Fe2O7F2,3.0,1.118033988749895
CrystalFlow-gen,formula_Li4CaCu4O7_relaxed.cif,0.99766946,-0.2162089873397302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4CaCu4O7_relaxed.cif,-1.7044972,Li4CaCu4O7,3.5,0.7905694150420949
CrystalFlow-gen,formula_Li5Ti2O5_relaxed.cif,0.99707794,-2.517440386698888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Ti2O5_relaxed.cif,-2.4715328,Li5Ti2O5,3.25,0.924211375534118
CrystalFlow-gen,formula_Li4Pb2Se3_relaxed.cif,0.9973576,-0.5936825754313257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Pb2Se3_relaxed.cif,-1.0661871,Li4Pb2Se3,3.888888888888889,1.5234788000891208
CrystalFlow-gen,formula_LiNbVO4_relaxed.cif,0.0009508766,-0.2854061509473368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNbVO4_relaxed.cif,-2.6304574,LiNbVO4,5.142857142857143,0.9897433186107869
CrystalFlow-gen,formula_LiReO3_relaxed.cif,-0.001871489,-1.3592669714571362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiReO3_relaxed.cif,-2.1111026,LiReO3,3.2,0.9797958971132712
CrystalFlow-gen,formula_Li8NiPtO10_relaxed.cif,0.9977709,-0.1930207904903972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li8NiPtO10_relaxed.cif,-1.6299549,Li8NiPtO10,3.9,1.2609520212918492
CrystalFlow-gen,formula_Li4TcSb2O7_relaxed.cif,0.99829817,-0.274220375916041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4TcSb2O7_relaxed.cif,-1.9800855,Li4TcSb2O7,3.0,0.5345224838248488
CrystalFlow-gen,formula_Lu2CdS4_relaxed.cif,1.0008315,-0.434356571864646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu2CdS4_relaxed.cif,-1.8970866,Lu2CdS4,4.571428571428571,1.498298354528788
CrystalFlow-gen,formula_LiSi4O7_relaxed.cif,0.99964666,-0.4929626910665877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSi4O7_relaxed.cif,-2.871642,LiSi4O7,2.5833333333333335,0.7592027982620249
CrystalFlow-gen,formula_LiAcZnPd_relaxed.cif,-0.0018850416,-0.0317890988630679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAcZnPd_relaxed.cif,-0.54584455,LiAcZnPd,6.5,0.8660254037844386
CrystalFlow-gen,formula_LiYIr2_relaxed.cif,-0.0011666194,-7.375912971145055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiYIr2_relaxed.cif,-0.5786047,LiYIr2,8.25,2.277608394786075
CrystalFlow-gen,formula_LiSnPb3O7_relaxed.cif,0.70933175,-7.956840741692022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSnPb3O7_relaxed.cif,-1.697855,LiSnPb3O7,3.1666666666666665,1.4624940645653537
CrystalFlow-gen,formula_LiLaEr2(ReN3)3_relaxed.cif,1.0000131,-0.0795438753686013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLaEr2(ReN3)3_relaxed.cif,-0.93244827,LiLaEr2(ReN3)3,2.375,1.3635890143294642
CrystalFlow-gen,formula_LiPmPd2_relaxed.cif,-0.0014625303,-0.042434481404343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPmPd2_relaxed.cif,-0.7166171,LiPmPd2,12.0,0.0
CrystalFlow-gen,formula_LiCdRh2_relaxed.cif,-0.0014477074,-1.14103559788025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCdRh2_relaxed.cif,-0.18332043,LiCdRh2,12.0,0.0
CrystalFlow-gen,formula_Li3Co3O8_relaxed.cif,0.99926853,-0.4732399538604181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Co3O8_relaxed.cif,-1.3425626,Li3Co3O8,2.2857142857142856,1.1605769149479943
CrystalFlow-gen,formula_Li4MgN_relaxed.cif,-0.0007513575,-0.1936551339409675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MgN_relaxed.cif,-0.38193637,Li4MgN,2.3333333333333335,2.134374745810949
CrystalFlow-gen,formula_LiCr2Fe3O8_relaxed.cif,0.9980247,-0.0606271933797196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCr2Fe3O8_relaxed.cif,-1.76758,LiCr2Fe3O8,3.7857142857142856,1.3720980508784675
CrystalFlow-gen,formula_LiHN2_relaxed.cif,1.0019194,-3.6526402845107215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHN2_relaxed.cif,-0.43562695,LiHN2,2.0,1.7320508075688772
CrystalFlow-gen,formula_LiZn2Pt_relaxed.cif,-0.0012998208,-1.2130407326360204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiZn2Pt_relaxed.cif,-0.52237463,LiZn2Pt,8.0,0.0
CrystalFlow-gen,formula_LiNbReAs_relaxed.cif,0.00068893656,-0.75742117545457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNbReAs_relaxed.cif,-0.05439788,LiNbReAs,12.0,0.0
CrystalFlow-gen,formula_Li4Fe2CoCu2O11_relaxed.cif,0.0025974363,-0.1266693011565347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Fe2CoCu2O11_relaxed.cif,-1.524741,Li4Fe2CoCu2O11,3.5,1.3228756555322954
CrystalFlow-gen,formula_Li3V4O9_relaxed.cif,0.9967041,-0.6383917846089913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V4O9_relaxed.cif,-2.432492,Li3V4O9,3.5,1.695582495781317
CrystalFlow-gen,formula_LiCd_relaxed.cif,-0.0042538345,6.389523098413672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCd_relaxed.cif,-0.2243938,LiCd,8.0,0.0
CrystalFlow-gen,formula_Li3(SiO3)2_relaxed.cif,0.999812,-0.2856645515987593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3(SiO3)2_relaxed.cif,-2.7000349,Li3(SiO3)2,3.727272727272727,1.9112541856026035
CrystalFlow-gen,formula_Li4Fe6O7F_relaxed.cif,0.9979378,-0.2848581261213923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Fe6O7F_relaxed.cif,-1.8206923,Li4Fe6O7F,3.1666666666666665,0.7637626158259733
CrystalFlow-gen,formula_LiCe2Hf2P7_relaxed.cif,-0.0012958646,-0.2078830869367022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCe2Hf2P7_relaxed.cif,-1.0669715,LiCe2Hf2P7,4.083333333333333,2.5644470922381863
CrystalFlow-gen,formula_Li4Er2Si7_relaxed.cif,-0.0011745617,-2.530264765477194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Er2Si7_relaxed.cif,-0.2991979,Li4Er2Si7,5.615384615384615,1.862110528755416
CrystalFlow-gen,formula_Li7(YbS2)3_relaxed.cif,0.99918556,-0.0444095055221964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7(YbS2)3_relaxed.cif,-1.6914138,Li7(YbS2)3,3.5625,0.998044963916957
CrystalFlow-gen,formula_Li4BiS3_relaxed.cif,0.99902344,-1.2630658019573715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4BiS3_relaxed.cif,-1.2234325,Li4BiS3,3.75,0.82915619758885
CrystalFlow-gen,formula_Li3P2O7F_relaxed.cif,1.0006026,-0.5548424372857477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3P2O7F_relaxed.cif,-2.5120034,Li3P2O7F,2.0,1.1094003924504583
CrystalFlow-gen,formula_LiLaSn3F8_relaxed.cif,1.0006243,-2.3727538281512714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLaSn3F8_relaxed.cif,-3.0569868,LiLaSn3F8,2.5384615384615383,1.393136175098064
CrystalFlow-gen,formula_LiFePd2_relaxed.cif,-0.0010029674,-0.4231581085638026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiFePd2_relaxed.cif,-0.297912,LiFePd2,10.0,0.0
CrystalFlow-gen,formula_LiTl3F6_relaxed.cif,1.0008979,-0.468721760305575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTl3F6_relaxed.cif,-2.326218,LiTl3F6,2.6,1.5620499351813308
CrystalFlow-gen,formula_Li2TmCd_relaxed.cif,-0.0026690252,-9.287847312903633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TmCd_relaxed.cif,-0.07980147,Li2TmCd,8.0,0.0
CrystalFlow-gen,formula_LiNiP2H7N_relaxed.cif,0.99818385,-0.210819789816054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNiP2H7N_relaxed.cif,-0.38662332,LiNiP2H7N,1.8333333333333333,1.4043582955293932
CrystalFlow-gen,formula_Li3TiOF5_relaxed.cif,1.0003685,-0.6255153665245474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3TiOF5_relaxed.cif,-3.342512,Li3TiOF5,2.7,1.004987562112089
CrystalFlow-gen,formula_Li2Mn5O6F7_relaxed.cif,0.9975488,-0.1455292165485305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn5O6F7_relaxed.cif,-2.3191729,Li2Mn5O6F7,2.8,1.1224972160321824
CrystalFlow-gen,formula_Li2YbZn_relaxed.cif,-0.0034389906,-1.096013091959188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2YbZn_relaxed.cif,-0.10948408,Li2YbZn,8.0,0.0
CrystalFlow-gen,formula_Li2SiRu_relaxed.cif,-0.0009781122,-1.6940543758387161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SiRu_relaxed.cif,-0.40366596,Li2SiRu,8.0,0.0
CrystalFlow-gen,formula_LiTe2_relaxed.cif,0.99735045,-1.1685695133930114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTe2_relaxed.cif,-0.7536559,LiTe2,4.0,0.0
CrystalFlow-gen,formula_LiLa2Sn_relaxed.cif,0.00075799227,-9.897822632221429e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLa2Sn_relaxed.cif,-0.45223135,LiLa2Sn,12.0,0.0
CrystalFlow-gen,formula_LiNdSmAl_relaxed.cif,-0.0004886165,-7.826396840404159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNdSmAl_relaxed.cif,-0.18507628,LiNdSmAl,8.0,0.0
CrystalFlow-gen,formula_Li2ZrNbMoO9_relaxed.cif,0.99905825,-0.3028688701106373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ZrNbMoO9_relaxed.cif,-2.6907973,Li2ZrNbMoO9,2.5714285714285716,1.2936264483053452
CrystalFlow-gen,formula_LiCe2S2O3_relaxed.cif,0.92454684,-5.3099843959490025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCe2S2O3_relaxed.cif,-2.8539515,LiCe2S2O3,2.25,0.82915619758885
CrystalFlow-gen,formula_LiB9Ir8_relaxed.cif,-0.00019272417,-0.0359269296978677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiB9Ir8_relaxed.cif,-0.2670783,LiB9Ir8,3.6666666666666665,1.6666666666666667
CrystalFlow-gen,formula_Li3Cr2Co2O9_relaxed.cif,0.99893034,-0.1243048575078925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cr2Co2O9_relaxed.cif,-1.7413536,Li3Cr2Co2O9,3.0,1.1726039399558574
CrystalFlow-gen,formula_LiZn2Sn_relaxed.cif,-0.0024431273,-0.2268225599965549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiZn2Sn_relaxed.cif,-0.22247708,LiZn2Sn,6.0,2.449489742783178
CrystalFlow-gen,formula_Li2Ti2Re(BiO4)3_relaxed.cif,-0.0018367767,-0.6289983324128551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Ti2Re(BiO4)3_relaxed.cif,-2.3530734,Li2Ti2Re(BiO4)3,2.45,1.2031209415515964
CrystalFlow-gen,formula_LiTi2Rh_relaxed.cif,-0.0004281029,-1.0398858390315833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTi2Rh_relaxed.cif,-0.43103755,LiTi2Rh,8.0,0.0
CrystalFlow-gen,formula_LiH_relaxed.cif,0.9978801,-3.543636156670279e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiH_relaxed.cif,-0.24866377,LiH,6.0,0.0
CrystalFlow-gen,formula_LiCu3O4_relaxed.cif,-0.0017857775,-0.5462451403936189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCu3O4_relaxed.cif,-1.1769314,LiCu3O4,3.875,0.5994789404140899
CrystalFlow-gen,formula_LiGaPd2_relaxed.cif,-0.0006743409,-9.7769524950674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGaPd2_relaxed.cif,-0.6894269,LiGaPd2,8.0,0.0
CrystalFlow-gen,formula_Li2MnV2CuO8_relaxed.cif,0.0018820539,-0.8034546896917536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnV2CuO8_relaxed.cif,-2.0858426,Li2MnV2CuO8,3.2142857142857144,1.2058530725810095
CrystalFlow-gen,formula_LiMn6OF10_relaxed.cif,1.0002494,-0.0623749975306503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn6OF10_relaxed.cif,-2.7917504,LiMn6OF10,3.388888888888889,1.37997137204158
CrystalFlow-gen,formula_LiHo2Os_relaxed.cif,-0.0006458275,-9.04731441888032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHo2Os_relaxed.cif,-0.22643578,LiHo2Os,8.0,0.0
CrystalFlow-gen,formula_Li5Tb2ReO8_relaxed.cif,-0.0021884143,-0.1831519942392414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Tb2ReO8_relaxed.cif,-2.706469,Li5Tb2ReO8,3.0,1.3228756555322954
CrystalFlow-gen,formula_Li3NpRhO7_relaxed.cif,0.99564564,-0.096153794522858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3NpRhO7_relaxed.cif,-2.342698,Li3NpRhO7,3.8333333333333335,1.0671873729054748
CrystalFlow-gen,formula_LiHO_relaxed.cif,1.0004839,-0.301876663060289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHO_relaxed.cif,-1.7558862,LiHO,1.7777777777777777,1.1331154474650633
CrystalFlow-gen,formula_LiV2Cu2NiO8_relaxed.cif,0.0017593391,-0.071593332887645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiV2Cu2NiO8_relaxed.cif,-1.7061186,LiV2Cu2NiO8,2.357142857142857,1.4445534582969062
CrystalFlow-gen,formula_Li8Ni3N5_relaxed.cif,0.88825953,-0.0575836153082251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li8Ni3N5_relaxed.cif,-0.5029751,Li8Ni3N5,2.3125,0.7680128579652817
CrystalFlow-gen,formula_LiMn(PO4)2_relaxed.cif,1.0006244,-0.3439818466589966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn(PO4)2_relaxed.cif,-2.2026958,LiMn(PO4)2,1.9166666666666667,1.2555432644432805
CrystalFlow-gen,formula_Li3TbSi3O8_relaxed.cif,0.99929476,-0.4067851445473711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3TbSi3O8_relaxed.cif,-2.9974945,Li3TbSi3O8,2.4,1.254325848148452
CrystalFlow-gen,formula_LiMgCdAu_relaxed.cif,-0.0033618324,-7.23998057865591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgCdAu_relaxed.cif,-0.43453822,LiMgCdAu,12.0,0.0
CrystalFlow-gen,formula_Li3V2P3O11F_relaxed.cif,1.0002428,-0.570329708484231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V2P3O11F_relaxed.cif,-2.5944464,Li3V2P3O11F,1.85,1.107925990308017
CrystalFlow-gen,formula_Li3V2O7_relaxed.cif,0.99852157,-0.4909788029638376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V2O7_relaxed.cif,-2.2740655,Li3V2O7,2.0833333333333335,0.8620067027323833
CrystalFlow-gen,formula_LiTi5(SbO6)2_relaxed.cif,0.99923575,-0.2374994763415552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTi5(SbO6)2_relaxed.cif,-2.8919625,LiTi5(SbO6)2,2.55,1.023474474522936
CrystalFlow-gen,formula_Li3Mn3F7_relaxed.cif,1.0005214,-1.0827227042318412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3F7_relaxed.cif,-2.861471,Li3Mn3F7,2.6923076923076925,1.0658774200423862
CrystalFlow-gen,formula_LiFeW3O11_relaxed.cif,0.99910986,-1.200539710984439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiFeW3O11_relaxed.cif,-1.9976157,LiFeW3O11,2.375,1.165922381636102
CrystalFlow-gen,formula_Li3Cu3WO9_relaxed.cif,0.9984102,-0.1026639361369734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cu3WO9_relaxed.cif,-1.4895301,Li3Cu3WO9,2.625,1.2183492931011204
CrystalFlow-gen,formula_Li3V2(NiO4)2_relaxed.cif,0.99866915,-1.7020386081068564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V2(NiO4)2_relaxed.cif,-1.9591702,Li3V2(NiO4)2,2.8666666666666667,1.2578641509408806
CrystalFlow-gen,formula_Li4Sn3PbAu2_relaxed.cif,3.7189573e-05,-0.0598340339291872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Sn3PbAu2_relaxed.cif,-0.40177262,Li4Sn3PbAu2,7.2,2.3151673805580453
CrystalFlow-gen,formula_LiAlNi2_relaxed.cif,0.00084351376,-2.147192772110048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAlNi2_relaxed.cif,-0.41503525,LiAlNi2,8.0,0.0
CrystalFlow-gen,formula_LiTiAg2_relaxed.cif,-0.00034945458,-0.0423646761795893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTiAg2_relaxed.cif,-0.09434745,LiTiAg2,11.5,0.5
CrystalFlow-gen,formula_Li3Ti3VO8_relaxed.cif,-0.00027035177,-2.14180526875704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ti3VO8_relaxed.cif,-2.9342458,Li3Ti3VO8,4.933333333333334,0.9977753031397179
CrystalFlow-gen,formula_Li3Cr2Co3O8_relaxed.cif,1.0027566,-0.0257873879425523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cr2Co3O8_relaxed.cif,-1.9327666,Li3Cr2Co3O8,5.875,0.33071891388307384
CrystalFlow-gen,formula_Li3Ti4O7F2_relaxed.cif,0.0006882511,-1.4904657822953684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ti4O7F2_relaxed.cif,-3.1037295,Li3Ti4O7F2,3.625,1.1110243021644486
CrystalFlow-gen,formula_Li2SbPt_relaxed.cif,-0.0023225844,-1.280575293165259e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SbPt_relaxed.cif,-0.7233399,Li2SbPt,8.0,0.0
CrystalFlow-gen,formula_Li5Fe2Cu3O10_relaxed.cif,0.00067399815,-0.113868377730913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe2Cu3O10_relaxed.cif,-1.5895126,Li5Fe2Cu3O10,3.5,0.6708203932499369
CrystalFlow-gen,formula_Li2TlCd_relaxed.cif,-0.003570646,-0.4215233361976954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TlCd_relaxed.cif,-0.18225776,Li2TlCd,8.0,0.0
CrystalFlow-gen,formula_LiMoWO6_relaxed.cif,0.99894834,-0.5357794144213195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMoWO6_relaxed.cif,-2.1287107,LiMoWO6,2.111111111111111,0.8748897637790901
CrystalFlow-gen,formula_LiRh_relaxed.cif,-0.003092274,-2.3359858272659726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiRh_relaxed.cif,-0.18188348,LiRh,10.0,0.0
CrystalFlow-gen,formula_LiCd2Fe_relaxed.cif,-0.0033186115,-8.215911182246382e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCd2Fe_relaxed.cif,0.08377609,LiCd2Fe,8.0,0.0
CrystalFlow-gen,formula_LiCrAgO4_relaxed.cif,0.997746,-0.2003979811135644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCrAgO4_relaxed.cif,-1.40578,LiCrAgO4,2.2857142857142856,1.2205719636167902
CrystalFlow-gen,formula_Li3V3ReO11_relaxed.cif,0.99829555,-0.1300288820580366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V3ReO11_relaxed.cif,-2.335427,Li3V3ReO11,2.388888888888889,1.1124991330278213
CrystalFlow-gen,formula_Li9Sn7_relaxed.cif,0.0004179515,-0.0288117422422358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li9Sn7_relaxed.cif,-0.33640105,Li9Sn7,11.0625,1.0288798520721456
CrystalFlow-gen,formula_LiNb2O4F13_relaxed.cif,1.0005965,-0.6756865536336638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNb2O4F13_relaxed.cif,-2.2847047,LiNb2O4F13,1.7,1.1874342087037917
CrystalFlow-gen,formula_LiTm2Ir_relaxed.cif,-0.0005318858,-1.0470381489895409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTm2Ir_relaxed.cif,-0.5914985,LiTm2Ir,8.0,0.0
CrystalFlow-gen,formula_Li2Y3Tl2Ge3_relaxed.cif,0.0010551251,-0.9688655881294376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Y3Tl2Ge3_relaxed.cif,-0.5731406,Li2Y3Tl2Ge3,7.5,2.7294688127912363
CrystalFlow-gen,formula_Li3MnCoNi3O8_relaxed.cif,0.9998423,-0.0565747939692881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3MnCoNi3O8_relaxed.cif,-1.3293406,Li3MnCoNi3O8,3.5625,1.3213984069916234
CrystalFlow-gen,formula_LiDy2(BO3)2_relaxed.cif,0.99894166,-1.841940812464382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiDy2(BO3)2_relaxed.cif,-3.238543,LiDy2(BO3)2,2.0,1.044465935734187
CrystalFlow-gen,formula_Li2VF9_relaxed.cif,1.0018718,-0.9976834544068764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2VF9_relaxed.cif,-2.5765991,Li2VF9,1.9166666666666667,1.3819269959814164
CrystalFlow-gen,formula_LiGd2(PdO3)3_relaxed.cif,1.003235,-0.7194197341671372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGd2(PdO3)3_relaxed.cif,-2.0132184,LiGd2(PdO3)3,3.1333333333333333,1.70749979664876
CrystalFlow-gen,formula_Li3ZrV2RuF11_relaxed.cif,1.0010992,-0.1605364814682605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3ZrV2RuF11_relaxed.cif,-3.0628548,Li3ZrV2RuF11,3.2222222222222223,1.3966450099973928
CrystalFlow-gen,formula_LiCd2Ir_relaxed.cif,-0.0017372482,-9.475813864392178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCd2Ir_relaxed.cif,-0.13870949,LiCd2Ir,8.0,0.0
CrystalFlow-gen,formula_LiTm2In_relaxed.cif,-0.001007326,-2.2188981127446084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTm2In_relaxed.cif,-0.21173249,LiTm2In,8.0,0.0
CrystalFlow-gen,formula_Li5Y2O7_relaxed.cif,0.9979669,-0.1484049938558808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Y2O7_relaxed.cif,-2.5686657,Li5Y2O7,3.7857142857142856,1.7799908277681589
CrystalFlow-gen,formula_Li4TiCl11_relaxed.cif,0.9994961,-0.2019216613440063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4TiCl11_relaxed.cif,-1.7698721,Li4TiCl11,2.4375,0.998044963916957
CrystalFlow-gen,formula_Li4Ti4MnO11_relaxed.cif,0.99917126,-0.8179281999946122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Ti4MnO11_relaxed.cif,-3.0005813,Li4Ti4MnO11,3.45,1.116915395184434
CrystalFlow-gen,formula_Li5Co3(OF4)2_relaxed.cif,1.0005273,-1.8637432693293257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Co3(OF4)2_relaxed.cif,-2.5394976,Li5Co3(OF4)2,3.6666666666666665,0.7453559924999298
CrystalFlow-gen,formula_LiMg_relaxed.cif,-0.0014158487,-1.2885925929480226e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMg_relaxed.cif,-0.023338616,LiMg,8.0,0.0
CrystalFlow-gen,formula_Li2MgCu3OF11_relaxed.cif,0.9997966,-0.0569302119216107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MgCu3OF11_relaxed.cif,-2.2621381,Li2MgCu3OF11,2.611111111111111,1.061387398585711
CrystalFlow-gen,formula_LiB2H7O6_relaxed.cif,0.9980744,-0.8634407086736485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiB2H7O6_relaxed.cif,-1.7848872,LiB2H7O6,1.375,0.6959705453537527
CrystalFlow-gen,formula_Li3Mn6O4F7_relaxed.cif,1.0009373,-0.1981232997515791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn6O4F7_relaxed.cif,-2.4983194,Li3Mn6O4F7,3.1,1.1789826122551597
CrystalFlow-gen,formula_Li2V4OF12_relaxed.cif,1.0010394,-0.6116822215481383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V4OF12_relaxed.cif,-3.1118152,Li2V4OF12,2.9473684210526314,1.4680342822085635
CrystalFlow-gen,formula_Li4Cr3F12_relaxed.cif,1.0017763,-0.6278783423810157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Cr3F12_relaxed.cif,-2.961655,Li4Cr3F12,3.1578947368421053,1.2253101817708227
CrystalFlow-gen,formula_Li3Yb2Mo2O11_relaxed.cif,0.9986639,-0.7254006961778371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Yb2Mo2O11_relaxed.cif,-2.375255,Li3Yb2Mo2O11,2.1666666666666665,1.5723301886761007
CrystalFlow-gen,formula_Li2Mn(OF)2_relaxed.cif,0.99603105,-2.4163744219094867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn(OF)2_relaxed.cif,-2.3948724,Li2Mn(OF)2,3.4285714285714284,1.049781318335648
CrystalFlow-gen,formula_LiNbO2_relaxed.cif,1.0033385,-0.2707574743242232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNbO2_relaxed.cif,-2.433271,LiNbO2,3.375,0.4841229182759271
CrystalFlow-gen,formula_LiV5O10_relaxed.cif,0.9992875,-0.6601010113952822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiV5O10_relaxed.cif,-2.3873107,LiV5O10,2.375,0.9921567416492215
CrystalFlow-gen,formula_LiLuCdGa_relaxed.cif,-0.0025579892,-8.593158059483769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLuCdGa_relaxed.cif,-0.39092672,LiLuCdGa,8.0,0.0
CrystalFlow-gen,formula_LiPd2O_relaxed.cif,-0.0020817816,-5.708024178036508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPd2O_relaxed.cif,-0.7759446,LiPd2O,1.75,1.299038105676658
CrystalFlow-gen,formula_LiV2O5_relaxed.cif,1.0014135,-0.2320306555024925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiV2O5_relaxed.cif,-2.4324095,LiV2O5,2.25,1.0897247358851685
CrystalFlow-gen,formula_LiCa3Mn5O11_relaxed.cif,0.62852967,-0.0811687990279842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCa3Mn5O11_relaxed.cif,-2.3935235,LiCa3Mn5O11,2.95,1.2835497652993435
CrystalFlow-gen,formula_LiMn2O5_relaxed.cif,0.99928284,-0.112325337369292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn2O5_relaxed.cif,-1.6324965,LiMn2O5,2.625,1.3169567191065923
CrystalFlow-gen,formula_Li2Mn3CoCO8_relaxed.cif,1.000057,-2.3705036552397494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn3CoCO8_relaxed.cif,-1.6790165,Li2Mn3CoCO8,3.2,1.5577761927397231
CrystalFlow-gen,formula_LiCe2P_relaxed.cif,-0.00019718707,-0.0977219717637181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCe2P_relaxed.cif,-0.7544286,LiCe2P,1.75,0.82915619758885
CrystalFlow-gen,formula_Li3Mn4O7_relaxed.cif,0.00039149076,-0.0887645325504209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn4O7_relaxed.cif,-2.0443356,Li3Mn4O7,4.0,0.6546536707079771
CrystalFlow-gen,formula_Li3TiSi(NiO4)2_relaxed.cif,0.99995637,-0.0958897881393438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3TiSi(NiO4)2_relaxed.cif,-2.2883,Li3TiSi(NiO4)2,3.066666666666667,1.339983416149452
CrystalFlow-gen,formula_Li3Tl3Si10_relaxed.cif,0.0022374168,-0.0274281490567696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Tl3Si10_relaxed.cif,0.12222859,Li3Tl3Si10,4.125,1.7275343701356567
CrystalFlow-gen,formula_Li4Fe2O3F7_relaxed.cif,0.99987066,-0.1841628476593089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Fe2O3F7_relaxed.cif,-2.4220302,Li4Fe2O3F7,2.5625,1.1709371246996996
CrystalFlow-gen,formula_Li5Ge8IrOs2_relaxed.cif,0.0011271797,-0.0114685122118994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Ge8IrOs2_relaxed.cif,-0.30626076,Li5Ge8IrOs2,5.6875,0.982264602843857
CrystalFlow-gen,formula_Li5Co3CuO9_relaxed.cif,9.8671764e-05,-0.0537275328076511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Co3CuO9_relaxed.cif,-1.4978446,Li5Co3CuO9,3.0,1.1547005383792515
CrystalFlow-gen,formula_Li3Fe(CuO2)4_relaxed.cif,0.00036395714,-0.1294491200051822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe(CuO2)4_relaxed.cif,-1.3946851,Li3Fe(CuO2)4,3.6875,0.582961190818051
CrystalFlow-gen,formula_Li3Fe4O7_relaxed.cif,0.9977199,-0.1668565967748985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe4O7_relaxed.cif,-1.9058313,Li3Fe4O7,3.7857142857142856,1.1450871101343854
CrystalFlow-gen,formula_Li4H3S4_relaxed.cif,0.999233,-2.1033432060203507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4H3S4_relaxed.cif,-1.0891268,Li4H3S4,2.3636363636363638,1.5534552264213692
CrystalFlow-gen,formula_LiGaCu2_relaxed.cif,-0.0017954111,-0.3900621558070326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGaCu2_relaxed.cif,-0.16848274,LiGaCu2,8.0,0.0
CrystalFlow-gen,formula_Li2TlPb_relaxed.cif,-0.0017623827,-1.2271714990565404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TlPb_relaxed.cif,-0.26031202,Li2TlPb,8.0,0.0
CrystalFlow-gen,formula_Li3Ga2_relaxed.cif,-0.0037277862,-0.0071686607830591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ga2_relaxed.cif,-0.28597048,Li3Ga2,7.85,1.3518505834595773
CrystalFlow-gen,formula_LiMgGe_relaxed.cif,0.00035715848,-0.1185408714692885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgGe_relaxed.cif,-0.2604766,LiMgGe,6.166666666666667,2.544056253745625
CrystalFlow-gen,formula_LiAs2Pd2BrO10_relaxed.cif,0.96487665,-0.1371603420628107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAs2Pd2BrO10_relaxed.cif,-1.1752607,LiAs2Pd2BrO10,2.0,1.0606601717798212
CrystalFlow-gen,formula_Li6SbP2HO8_relaxed.cif,0.9996859,-0.276056961864176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6SbP2HO8_relaxed.cif,-2.2480202,Li6SbP2HO8,2.111111111111111,1.1493422703098446
CrystalFlow-gen,formula_LiCrFe2(CuO4)2_relaxed.cif,0.0015969798,-0.6753595602614969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCrFe2(CuO4)2_relaxed.cif,-1.5112121,LiCrFe2(CuO4)2,3.357142857142857,0.7178482586514923
CrystalFlow-gen,formula_LiTb3TaO7_relaxed.cif,0.99859905,-2.061509765978281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTb3TaO7_relaxed.cif,-3.5021574,LiTb3TaO7,3.0,1.7795130420052185
CrystalFlow-gen,formula_LiAlIr2_relaxed.cif,-0.00046072155,-7.322504632068318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAlIr2_relaxed.cif,-0.55051446,LiAlIr2,8.0,0.0
CrystalFlow-gen,formula_LiRhPb2_relaxed.cif,-0.00023241341,-4.39173012313546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiRhPb2_relaxed.cif,-0.18627563,LiRhPb2,8.0,0.0
CrystalFlow-gen,formula_Li3Ni5O8_relaxed.cif,0.0002587065,-2.969470700988415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ni5O8_relaxed.cif,-1.1214862,Li3Ni5O8,4.125,1.3635890143294642
CrystalFlow-gen,formula_Lu13Co3SbBr_relaxed.cif,-7.611886e-05,-6.309633593593199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu13Co3SbBr_relaxed.cif,-0.46642643,Lu13Co3SbBr,3.3333333333333335,2.516611478423583
CrystalFlow-gen,formula_LiGdCo2_relaxed.cif,-0.0004258901,-1.3308793102617885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGdCo2_relaxed.cif,-0.11965518,LiGdCo2,5.0,1.7320508075688772
CrystalFlow-gen,formula_Lu2Al2In2Co3_relaxed.cif,-0.00042995065,-0.1032452364782541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu2Al2In2Co3_relaxed.cif,-0.4096226,Lu2Al2In2Co3,4.222222222222222,2.1487866228681907
CrystalFlow-gen,formula_LiHf3N6_relaxed.cif,0.99902034,-0.093251926521806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHf3N6_relaxed.cif,-1.2911154,LiHf3N6,3.2,1.7204650534085253
CrystalFlow-gen,formula_Li2Mn6(OF)5_relaxed.cif,1.0001357,-0.0783985230675884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn6(OF)5_relaxed.cif,-2.4212656,Li2Mn6(OF)5,3.7222222222222223,1.4065543223524626
CrystalFlow-gen,formula_LiHfTi2O6_relaxed.cif,0.9985219,-0.1331174586722567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHfTi2O6_relaxed.cif,-3.4154856,LiHfTi2O6,3.2,1.3266499161421599
CrystalFlow-gen,formula_LiBe4Co_relaxed.cif,-0.0024398416,-0.1089674128091733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBe4Co_relaxed.cif,-0.14300221,LiBe4Co,11.0,1.0
CrystalFlow-gen,formula_Li4Mn4O11_relaxed.cif,0.99881876,-0.0877357700095926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn4O11_relaxed.cif,-1.8676125,Li4Mn4O11,3.3684210526315788,1.4585691011106336
CrystalFlow-gen,formula_LiCoO3_relaxed.cif,0.999773,-0.5963289645759133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCoO3_relaxed.cif,-1.3266098,LiCoO3,2.4,1.4966629547095764
CrystalFlow-gen,formula_Li6B2O7_relaxed.cif,0.9980947,-3.2390188855135302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6B2O7_relaxed.cif,-2.3706133,Li6B2O7,2.6666666666666665,1.3984117975602022
CrystalFlow-gen,formula_Li2FeCoO4_relaxed.cif,0.9964111,-0.3177293196494615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2FeCoO4_relaxed.cif,-1.7418889,Li2FeCoO4,2.5,0.8660254037844386
CrystalFlow-gen,formula_Li3MnCoO7_relaxed.cif,0.9975934,-1.1618130163361298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3MnCoO7_relaxed.cif,-1.6076039,Li3MnCoO7,3.0,1.8708286933869707
CrystalFlow-gen,formula_Li2PHO5_relaxed.cif,1.0000404,-0.2834793449817476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2PHO5_relaxed.cif,-1.9529501,Li2PHO5,1.8888888888888888,1.0999438818457405
CrystalFlow-gen,formula_Li2V3Cu(OF3)3_relaxed.cif,1.0006678,-0.7377458402588761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V3Cu(OF3)3_relaxed.cif,-2.7811444,Li2V3Cu(OF3)3,2.388888888888889,1.1613636089092705
CrystalFlow-gen,formula_Li4Ti3O9_relaxed.cif,0.99874556,-0.7974827761437532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Ti3O9_relaxed.cif,-2.7440178,Li4Ti3O9,2.9375,1.0288798520721456
CrystalFlow-gen,formula_LiGaPt2_relaxed.cif,-0.00180161,-1.9372455600238697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGaPt2_relaxed.cif,-0.7017143,LiGaPt2,12.0,0.0
CrystalFlow-gen,formula_LiLuO2_relaxed.cif,0.9991845,-1.15399342717997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLuO2_relaxed.cif,-3.3020296,LiLuO2,3.75,1.4215601757693317
CrystalFlow-gen,formula_Li3Te2PbS2_relaxed.cif,0.9978665,-0.2165103362644381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Te2PbS2_relaxed.cif,-1.0394859,Li3Te2PbS2,3.375,1.1110243021644486
CrystalFlow-gen,formula_LiInPd2_relaxed.cif,-0.00063340366,2.542773208547434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiInPd2_relaxed.cif,-0.5817566,LiInPd2,12.0,0.0
CrystalFlow-gen,formula_Li3Mn(CoO4)2_relaxed.cif,0.99902534,-0.2189673053258018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn(CoO4)2_relaxed.cif,-1.6179116,Li3Mn(CoO4)2,3.7142857142857144,1.4356965173029845
CrystalFlow-gen,formula_Li3Cl2O_relaxed.cif,0.99609303,-3.687642527980192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cl2O_relaxed.cif,-1.926771,Li3Cl2O,5.166666666666667,1.5723301886761007
CrystalFlow-gen,formula_Li2TiPd2F13_relaxed.cif,1.0010127,-2.2379801276069484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TiPd2F13_relaxed.cif,-2.4844232,Li2TiPd2F13,2.3333333333333335,1.201850425154663
CrystalFlow-gen,formula_Li2Ti(PO4)2_relaxed.cif,1.0007076,-1.642662835361047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Ti(PO4)2_relaxed.cif,-2.8309078,Li2Ti(PO4)2,1.6153846153846154,0.8355984993230935
CrystalFlow-gen,formula_Li3Mn3O7_relaxed.cif,0.99812436,-0.1711772267587847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3O7_relaxed.cif,-1.8716923,Li3Mn3O7,3.3846153846153846,1.1461280327501029
CrystalFlow-gen,formula_Li2O2_relaxed.cif,0.9995556,-0.2317458304173868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2O2_relaxed.cif,-1.6666428,Li2O2,3.0,1.8516401995451028
CrystalFlow-gen,formula_LiAgSeO5_relaxed.cif,0.99890625,-1.1188796427566094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAgSeO5_relaxed.cif,-1.1083483,LiAgSeO5,1.75,0.9682458365518543
CrystalFlow-gen,formula_Li3SnO4_relaxed.cif,0.99917865,-0.2220031831299522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3SnO4_relaxed.cif,-2.014614,Li3SnO4,3.5,1.118033988749895
CrystalFlow-gen,formula_LiGaO2_relaxed.cif,0.9982412,-0.1544230066497445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGaO2_relaxed.cif,-2.2380881,LiGaO2,3.1875,0.6343057228182637
CrystalFlow-gen,formula_LiLa3S2(ClO6)2_relaxed.cif,0.9989414,-0.9164246850411012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLa3S2(ClO6)2_relaxed.cif,-2.5589507,LiLa3S2(ClO6)2,1.6,1.1135528725660042
CrystalFlow-gen,formula_Li2SnPt_relaxed.cif,0.0005178824,-1.50728334053525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SnPt_relaxed.cif,-0.61129236,Li2SnPt,12.0,0.0
CrystalFlow-gen,formula_Li9O4_relaxed.cif,0.99848306,-0.0474955742504681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li9O4_relaxed.cif,-1.8117858,Li9O4,3.076923076923077,1.2064913185660093
CrystalFlow-gen,formula_Li3NdSn2_relaxed.cif,5.5238605e-05,-1.82496604655874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3NdSn2_relaxed.cif,-0.4897897,Li3NdSn2,5.75,1.8314384146529925
CrystalFlow-gen,formula_Li3Eu3BrCl5_relaxed.cif,-0.000839591,-0.1890708925766768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Eu3BrCl5_relaxed.cif,-2.4608364,Li3Eu3BrCl5,2.75,1.1636866703140785
CrystalFlow-gen,formula_Li7MnNb2O10_relaxed.cif,0.9997773,-0.3204806773579654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7MnNb2O10_relaxed.cif,-2.5356848,Li7MnNb2O10,3.65,0.852936105461599
CrystalFlow-gen,formula_LiSb3SeS3_relaxed.cif,0.9993367,-0.2833068886988158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSb3SeS3_relaxed.cif,-0.6421913,LiSb3SeS3,2.75,0.6614378277661477
CrystalFlow-gen,formula_Li3Mn2CoO6_relaxed.cif,0.99975216,-0.3531221552780439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn2CoO6_relaxed.cif,-1.7716407,Li3Mn2CoO6,3.6666666666666665,1.6499158227686108
CrystalFlow-gen,formula_Li4FeF7_relaxed.cif,0.9985987,-1.489204021146919e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4FeF7_relaxed.cif,-3.0482337,Li4FeF7,3.8333333333333335,0.7993052538854533
CrystalFlow-gen,formula_Li3Co2F7_relaxed.cif,1.001295,-0.4717424349402637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Co2F7_relaxed.cif,-2.7026153,Li3Co2F7,3.4166666666666665,0.759202798262025
CrystalFlow-gen,formula_Li3CuNiF7_relaxed.cif,0.9995426,-1.199408946471071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3CuNiF7_relaxed.cif,-2.4952548,Li3CuNiF7,3.1666666666666665,0.8975274678557508
CrystalFlow-gen,formula_Li2ZrCuF8_relaxed.cif,1.0010023,-1.3492424663436933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ZrCuF8_relaxed.cif,-3.1743155,Li2ZrCuF8,2.75,1.4215601757693317
CrystalFlow-gen,formula_Li4CrCo2NiO8_relaxed.cif,0.99977064,-0.0646745845177994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4CrCo2NiO8_relaxed.cif,-1.6933018,Li4CrCo2NiO8,4.4375,1.4986973510352248
CrystalFlow-gen,formula_LiGaRh2_relaxed.cif,-0.0009552464,-1.4322864602382402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGaRh2_relaxed.cif,-0.5439755,LiGaRh2,8.0,0.0
CrystalFlow-gen,formula_Li5TiMn4O9_relaxed.cif,0.0006898828,-0.0941780021156234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5TiMn4O9_relaxed.cif,-2.308135,Li5TiMn4O9,4.421052631578948,1.3500795093032274
CrystalFlow-gen,formula_LiAlF6_relaxed.cif,1.0016824,-0.6121120066123956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAlF6_relaxed.cif,-2.799463,LiAlF6,2.5,1.224744871391589
CrystalFlow-gen,formula_Li2Si3O7_relaxed.cif,0.9989209,-1.6924053784264357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Si3O7_relaxed.cif,-2.771047,Li2Si3O7,2.3333333333333335,1.0274023338281628
CrystalFlow-gen,formula_LiNi2O3F_relaxed.cif,0.010403149,-0.0813839045757639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNi2O3F_relaxed.cif,-1.3115748,LiNi2O3F,3.357142857142857,1.1088696211614302
CrystalFlow-gen,formula_Li3Mn3(CuO4)2_relaxed.cif,-0.00030636787,-0.0453468765537314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3(CuO4)2_relaxed.cif,-1.726343,Li3Mn3(CuO4)2,4.0,0.7071067811865476
CrystalFlow-gen,formula_LiMgH_relaxed.cif,-0.0026030615,-0.0264869750142553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgH_relaxed.cif,-0.1521868,LiMgH,2.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_Li2Hf2PdO5F8_relaxed.cif,1.0003153,-0.6270681845351104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Hf2PdO5F8_relaxed.cif,-2.81981,Li2Hf2PdO5F8,2.3333333333333335,1.0540925533894598
CrystalFlow-gen,formula_Li4VNi2RhO8_relaxed.cif,2.0001084e-05,-3.366532791680575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4VNi2RhO8_relaxed.cif,-1.8537401,Li4VNi2RhO8,5.3125,0.8454843286542927
CrystalFlow-gen,formula_Li4CuSb2F12_relaxed.cif,1.0012413,-0.4656768438816921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4CuSb2F12_relaxed.cif,-2.732081,Li4CuSb2F12,2.6315789473684212,0.871207650381413
CrystalFlow-gen,formula_LiNdEuAg_relaxed.cif,-0.0014298521,-0.0550177610002967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNdEuAg_relaxed.cif,-0.12814948,LiNdEuAg,5.0,3.0
CrystalFlow-gen,formula_LiCaSnIr_relaxed.cif,0.0008723289,-9.448535663197193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCaSnIr_relaxed.cif,-0.5161563,LiCaSnIr,8.0,0.0
CrystalFlow-gen,formula_LiMgO_relaxed.cif,0.00010352582,-0.7572609989067837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgO_relaxed.cif,-1.9936231,LiMgO,4.0,1.4142135623730951
CrystalFlow-gen,formula_Li6FeF7_relaxed.cif,1.0001813,-0.7822174744112935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6FeF7_relaxed.cif,-2.892926,Li6FeF7,3.7142857142857144,0.5890150893739516
CrystalFlow-gen,formula_Li3Mn3O3F5_relaxed.cif,1.0003327,-2.320211281860956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3O3F5_relaxed.cif,-2.5449514,Li3Mn3O3F5,2.7142857142857144,0.5890150893739515
CrystalFlow-gen,formula_Li6Mn2OF9_relaxed.cif,0.9999113,-0.1865798436739361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Mn2OF9_relaxed.cif,-2.9231122,Li6Mn2OF9,3.611111111111111,1.1124991330278213
CrystalFlow-gen,formula_Li7Ni4N_relaxed.cif,-0.0031645223,-2.627128848477669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7Ni4N_relaxed.cif,-0.18949106,Li7Ni4N,4.916666666666667,3.817903729651769
CrystalFlow-gen,formula_LiAl2Ag2HO6_relaxed.cif,0.72244966,-0.6901248110899161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAl2Ag2HO6_relaxed.cif,-1.9980571,LiAl2Ag2HO6,2.4166666666666665,1.1873172373979173
CrystalFlow-gen,formula_LiCdGaAgF6_relaxed.cif,0.9999703,-1.3835718631594596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCdGaAgF6_relaxed.cif,-2.5482955,LiCdGaAgF6,2.9,1.5132745950421556
CrystalFlow-gen,formula_Li3SmV2O7_relaxed.cif,0.9993626,-0.3841437588589194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3SmV2O7_relaxed.cif,-2.6956186,Li3SmV2O7,3.4615384615384617,1.08240363688233
CrystalFlow-gen,formula_Li4MnTe3_relaxed.cif,0.0041438043,-0.061703871304571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MnTe3_relaxed.cif,-0.85403156,Li4MnTe3,5.0,1.3228756555322954
CrystalFlow-gen,formula_LiMn2Ge2O7_relaxed.cif,0.99952316,-0.6886297812770943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn2Ge2O7_relaxed.cif,-2.0716958,LiMn2Ge2O7,2.4166666666666665,1.114924013354971
CrystalFlow-gen,formula_LiEu2Cd_relaxed.cif,-0.002008438,-1.1552295506077925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEu2Cd_relaxed.cif,-0.18884866,LiEu2Cd,8.0,0.0
CrystalFlow-gen,formula_Li3CdS3_relaxed.cif,0.99917257,-0.5252845088726539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3CdS3_relaxed.cif,-1.2300843,Li3CdS3,4.071428571428571,1.5336364681131347
CrystalFlow-gen,formula_LiGe3_relaxed.cif,0.0003514588,-0.443892770972411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGe3_relaxed.cif,-0.008016482,LiGe3,8.0,0.0
CrystalFlow-gen,formula_Li2MgZrH8_relaxed.cif,-0.0016569123,-0.1346382867002627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MgZrH8_relaxed.cif,-0.40772486,Li2MgZrH8,3.25,1.7853571071357126
CrystalFlow-gen,formula_Li3(FeO2)4_relaxed.cif,0.99736273,-0.1941422725588743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3(FeO2)4_relaxed.cif,-1.898487,Li3(FeO2)4,3.8666666666666667,1.14697670227235
CrystalFlow-gen,formula_LiCoIr2_relaxed.cif,-0.0007646531,-0.8446373102487792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCoIr2_relaxed.cif,-0.0078878105,LiCoIr2,8.0,0.0
CrystalFlow-gen,formula_Li4O3_relaxed.cif,0.9998113,-0.1497937028294978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4O3_relaxed.cif,-1.8485132,Li4O3,3.2857142857142856,1.9059520091609048
CrystalFlow-gen,formula_Li5FeCoNiO8_relaxed.cif,0.99934983,-1.9172407348288272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5FeCoNiO8_relaxed.cif,-1.617376,Li5FeCoNiO8,3.5625,1.1709371246996996
CrystalFlow-gen,formula_LiU2Mn2TeO13_relaxed.cif,1.0000784,-0.3349397682564425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiU2Mn2TeO13_relaxed.cif,-2.475528,LiU2Mn2TeO13,2.473684210526316,1.3905099803813588
CrystalFlow-gen,formula_Li2MgHg_relaxed.cif,-0.002318032,-5.0950132775597575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MgHg_relaxed.cif,-0.26570472,Li2MgHg,12.0,0.0
CrystalFlow-gen,formula_Li2Mn3CoOF11_relaxed.cif,1.0003544,-0.1465090813516128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn3CoOF11_relaxed.cif,-2.6707733,Li2Mn3CoOF11,2.611111111111111,0.8906233078822999
CrystalFlow-gen,formula_Li3Ti2GaSi6_relaxed.cif,-0.00043961406,-0.9618524901155806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ti2GaSi6_relaxed.cif,-0.3364112,Li3Ti2GaSi6,8.916666666666666,2.2157893000513886
CrystalFlow-gen,formula_LiHgPd2_relaxed.cif,-0.0008295253,-1.3194613445122868e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHgPd2_relaxed.cif,-0.35658497,LiHgPd2,12.0,0.0
CrystalFlow-gen,formula_Li5Sm3O7_relaxed.cif,0.9995073,-0.1205801851480168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Sm3O7_relaxed.cif,-2.9057941,Li5Sm3O7,3.3333333333333335,1.0749676997731399
CrystalFlow-gen,formula_Li3Mn2In2F11_relaxed.cif,0.9999392,-0.3999607223201176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn2In2F11_relaxed.cif,-2.9017422,Li3Mn2In2F11,2.7777777777777777,1.5830896498638896
CrystalFlow-gen,formula_Li3Cu2Sb2O9_relaxed.cif,0.9989288,-0.073907462675707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cu2Sb2O9_relaxed.cif,-1.702926,Li3Cu2Sb2O9,3.4375,0.9333240326917549
CrystalFlow-gen,formula_Li2La3N4_relaxed.cif,-0.00059357285,-0.2186958861383092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2La3N4_relaxed.cif,-0.9896171,Li2La3N4,2.5555555555555554,1.7069212773041351
CrystalFlow-gen,formula_LiMgMn2OF7_relaxed.cif,0.99987304,-1.1546519143302043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgMn2OF7_relaxed.cif,-2.8887155,LiMgMn2OF7,2.75,1.479019945774904
CrystalFlow-gen,formula_LiYAlIr_relaxed.cif,-0.0010536686,-0.4945229122661875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiYAlIr_relaxed.cif,-0.5337335,LiYAlIr,12.0,0.0
CrystalFlow-gen,formula_LiTiVO4_relaxed.cif,0.9994165,-0.2064375633451483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTiVO4_relaxed.cif,-2.8062851,LiTiVO4,3.142857142857143,1.4069796859708723
CrystalFlow-gen,formula_Li3Yb2Ge7_relaxed.cif,-0.0001794286,-0.0609635092179399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Yb2Ge7_relaxed.cif,-0.40819746,Li3Yb2Ge7,6.166666666666667,1.2801909579781015
CrystalFlow-gen,formula_Li3MnFe3O3F10_relaxed.cif,1.000767,-1.0435304270634662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3MnFe3O3F10_relaxed.cif,-2.397475,Li3MnFe3O3F10,2.6,0.9695359714832658
CrystalFlow-gen,formula_LiEuPt2_relaxed.cif,-0.0017285384,-8.444798149634627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEuPt2_relaxed.cif,-0.82569885,LiEuPt2,6.5,0.8660254037844386
CrystalFlow-gen,formula_LiTl2Br7_relaxed.cif,0.997434,-0.2361801707538743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTl2Br7_relaxed.cif,-1.0243444,LiTl2Br7,2.0,0.7745966692414834
CrystalFlow-gen,formula_Li4Ti3CoO10_relaxed.cif,1.0004199,-0.3763052047935409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Ti3CoO10_relaxed.cif,-2.7701747,Li4Ti3CoO10,3.2222222222222223,1.314684396244359
CrystalFlow-gen,formula_LiInBH7_relaxed.cif,0.9983789,-0.3709162877490021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiInBH7_relaxed.cif,-0.21286899,LiInBH7,2.2,1.3266499161421599
CrystalFlow-gen,formula_LiRh8O11_relaxed.cif,-0.0026607886,-0.1023081558228158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiRh8O11_relaxed.cif,-1.1383104,LiRh8O11,3.85,1.1521718621802912
CrystalFlow-gen,formula_LiAl2_relaxed.cif,-0.0021189228,-1.4304326668318758e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAl2_relaxed.cif,-0.13474771,LiAl2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_LiCd4H5O8_relaxed.cif,0.9989016,-0.0958364671793631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCd4H5O8_relaxed.cif,-1.3401335,LiCd4H5O8,2.0555555555555554,1.3933262448871613
CrystalFlow-gen,formula_Li4Mn5FeO10_relaxed.cif,0.99889827,-0.1210726870638037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn5FeO10_relaxed.cif,-1.966226,Li4Mn5FeO10,3.3,0.714142842854285
CrystalFlow-gen,formula_Li3Mn4CoO10_relaxed.cif,1.000953,-0.0642131790566775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn4CoO10_relaxed.cif,-1.7867903,Li3Mn4CoO10,3.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_Li2PtO3_relaxed.cif,0.9977474,-2.760871210355096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2PtO3_relaxed.cif,-1.6657263,Li2PtO3,5.333333333333333,0.4714045207910317
CrystalFlow-gen,formula_LiAgP_relaxed.cif,-0.00053082407,-0.0925746871502407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAgP_relaxed.cif,-0.38797534,LiAgP,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_LiGeRh2_relaxed.cif,-0.0008390397,-1.874614831163715e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGeRh2_relaxed.cif,-0.59439546,LiGeRh2,8.0,0.0
CrystalFlow-gen,formula_Li2Sc2CoGe4_relaxed.cif,-0.0004926026,-0.0721259125559159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Sc2CoGe4_relaxed.cif,-0.55989635,Li2Sc2CoGe4,4.777777777777778,2.249828525701843
CrystalFlow-gen,formula_LiSmErSn_relaxed.cif,0.00033318996,-0.3863517496626796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSmErSn_relaxed.cif,-0.45145682,LiSmErSn,8.0,0.0
CrystalFlow-gen,formula_LiP_relaxed.cif,-0.0025284775,-7.682452552702719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiP_relaxed.cif,-0.23018001,LiP,12.0,0.0
CrystalFlow-gen,formula_LiZrMo2_relaxed.cif,0.0018282831,-1.0339831811477881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiZrMo2_relaxed.cif,0.052390262,LiZrMo2,8.0,0.0
CrystalFlow-gen,formula_LiMo2(RuO4)2_relaxed.cif,0.010459594,-0.1276681688369373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMo2(RuO4)2_relaxed.cif,-1.7771087,LiMo2(RuO4)2,3.923076923076923,1.327898192433236
CrystalFlow-gen,formula_Li3Cr2SnO9_relaxed.cif,0.99791217,-0.1264327699765671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cr2SnO9_relaxed.cif,-1.9120417,Li3Cr2SnO9,3.6,1.451436070471816
CrystalFlow-gen,formula_LiS3O8_relaxed.cif,0.9999287,-0.5066314242527661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiS3O8_relaxed.cif,-1.7927746,LiS3O8,1.6666666666666667,1.1055415967851332
CrystalFlow-gen,formula_LiNi6BO9_relaxed.cif,0.0007153116,-1.0932432934523324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNi6BO9_relaxed.cif,-1.2846614,LiNi6BO9,3.9411764705882355,1.5518712892085786
CrystalFlow-gen,formula_Li5V2AuO8_relaxed.cif,0.99864817,-0.2422762136585748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5V2AuO8_relaxed.cif,-2.000943,Li5V2AuO8,2.6875,1.1575161985907585
CrystalFlow-gen,formula_LiMn3Cr2C3O11_relaxed.cif,0.99817777,-0.1776311906135445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn3Cr2C3O11_relaxed.cif,-1.8790429,LiMn3Cr2C3O11,2.25,1.1346805717910218
CrystalFlow-gen,formula_Li2ZrNb_relaxed.cif,0.0009617582,-1.1254493510487662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ZrNb_relaxed.cif,0.5629393,Li2ZrNb,8.0,0.0
CrystalFlow-gen,formula_Lu2CN_relaxed.cif,-0.0004556179,-6.00829935799032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu2CN_relaxed.cif,-1.2798569,Lu2CN,6.0,0.0
CrystalFlow-gen,formula_Li2MgAsS2_relaxed.cif,0.99946535,-0.4912782357941736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MgAsS2_relaxed.cif,-1.1407398,Li2MgAsS2,3.6666666666666665,0.7453559924999299
CrystalFlow-gen,formula_Li2TiCr4C5_relaxed.cif,-0.00031692535,-0.7520292254295705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TiCr4C5_relaxed.cif,-0.19586474,Li2TiCr4C5,3.4166666666666665,1.0374916331657278
CrystalFlow-gen,formula_Li5Mn2FeO8_relaxed.cif,0.9985832,-0.1672861537129494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn2FeO8_relaxed.cif,-2.0833068,Li5Mn2FeO8,4.125,1.1110243021644486
CrystalFlow-gen,formula_LiPrNdSN_relaxed.cif,-0.00032411143,-0.0513924263492917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPrNdSN_relaxed.cif,-1.5079296,LiPrNdSN,2.1,0.8306623862918074
CrystalFlow-gen,formula_LiTiV2OF11_relaxed.cif,1.0007879,-1.5860478412436216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTiV2OF11_relaxed.cif,-3.1952066,LiTiV2OF11,1.75,0.6614378277661477
CrystalFlow-gen,formula_LiMn2O2_relaxed.cif,-0.00024018064,-0.7817511909493364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn2O2_relaxed.cif,-1.6595694,LiMn2O2,4.0,1.2649110640673518
CrystalFlow-gen,formula_LiSc2MnO4_relaxed.cif,-0.0009494424,-1.273686584647448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSc2MnO4_relaxed.cif,-3.0418878,LiSc2MnO4,3.0,2.345207879911715
CrystalFlow-gen,formula_Li2Mn3TeO12_relaxed.cif,0.9991429,-0.1666081986750995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn3TeO12_relaxed.cif,-1.5164609,Li2Mn3TeO12,2.9444444444444446,1.64898023107287
CrystalFlow-gen,formula_Li3Fe4Co2O9_relaxed.cif,0.9980849,-1.3271515555115212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe4Co2O9_relaxed.cif,-1.5035201,Li3Fe4Co2O9,3.888888888888889,1.286204100310025
CrystalFlow-gen,formula_LiTi4O7_relaxed.cif,0.0017612427,-1.7097872154831597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTi4O7_relaxed.cif,-3.1719098,LiTi4O7,4.0,0.9128709291752769
CrystalFlow-gen,formula_Li2Mn3O8_relaxed.cif,0.9988831,-0.1433635269803228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn3O8_relaxed.cif,-1.6975337,Li2Mn3O8,3.5384615384615383,1.447299055555906
CrystalFlow-gen,formula_LiTbCd2_relaxed.cif,-0.0029964522,-6.483546925721605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTbCd2_relaxed.cif,-0.31457943,LiTbCd2,8.0,0.0
CrystalFlow-gen,formula_LiSi_relaxed.cif,-0.0010542944,-2.061359312034372e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSi_relaxed.cif,-0.071540765,LiSi,12.0,0.0
CrystalFlow-gen,formula_Li2UCrSiO9_relaxed.cif,0.9988414,-0.1705112094032843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2UCrSiO9_relaxed.cif,-2.7102888,Li2UCrSiO9,2.0714285714285716,1.1627728997214077
CrystalFlow-gen,formula_Li4MnCo2O7_relaxed.cif,0.9998193,-6.862256997788305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MnCo2O7_relaxed.cif,-1.6611243,Li4MnCo2O7,3.2142857142857144,1.0809104250301111
CrystalFlow-gen,formula_LiCa3Te(CO4)3_relaxed.cif,1.0008327,-1.341851675448791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCa3Te(CO4)3_relaxed.cif,-2.3090665,LiCa3Te(CO4)3,2.15,1.6515144564913744
CrystalFlow-gen,formula_LiIn2I7_relaxed.cif,0.9976239,-0.0614861147788717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiIn2I7_relaxed.cif,-0.8968266,LiIn2I7,2.4,1.1135528725660044
CrystalFlow-gen,formula_Li3Te(MoO3)4_relaxed.cif,0.99851024,-0.2229658697388734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Te(MoO3)4_relaxed.cif,-1.9802513,Li3Te(MoO3)4,2.5,1.161895003862225
CrystalFlow-gen,formula_Li2FeF3_relaxed.cif,1.0011876,-2.3470617052784366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2FeF3_relaxed.cif,-2.7157726,Li2FeF3,3.3333333333333335,0.7453559924999299
CrystalFlow-gen,formula_Li2MnCo2O7_relaxed.cif,0.9993359,-0.0927633806114688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnCo2O7_relaxed.cif,-1.5112169,Li2MnCo2O7,3.3333333333333335,1.3123346456686351
CrystalFlow-gen,formula_Lu_relaxed.cif,-0.0002066046,-0.255659939234426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu_relaxed.cif,0.032845333,Lu,6.25,0.4330127018922193
CrystalFlow-gen,formula_Li5Mn4O9_relaxed.cif,0.9978268,-0.1532399908287349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn4O9_relaxed.cif,-1.9312927,Li5Mn4O9,3.388888888888889,1.296957503325417
CrystalFlow-gen,formula_Li3TaReSn2O13_relaxed.cif,0.998917,-0.4292260975047511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3TaReSn2O13_relaxed.cif,-2.138474,Li3TaReSn2O13,2.75,1.479019945774904
CrystalFlow-gen,formula_Li3MnFe2H3O7_relaxed.cif,0.99961126,-0.7897195465687271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3MnFe2H3O7_relaxed.cif,-1.8087068,Li3MnFe2H3O7,2.8125,1.5090870584562046
CrystalFlow-gen,formula_Li3MnO3F_relaxed.cif,0.9999236,-0.369112872405706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3MnO3F_relaxed.cif,-2.2738042,Li3MnO3F,3.375,0.9921567416492215
CrystalFlow-gen,formula_Li2PH7N_relaxed.cif,1.0010046,-2.501578096753895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2PH7N_relaxed.cif,-0.43328986,Li2PH7N,1.5454545454545454,0.9875254992000196
CrystalFlow-gen,formula_Li5Fe3(AgO5)2_relaxed.cif,-0.0026990622,-0.815944131016863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe3(AgO5)2_relaxed.cif,-1.614415,Li5Fe3(AgO5)2,4.15,0.7921489758877431
CrystalFlow-gen,formula_Li2Ho3B2O9_relaxed.cif,1.0008317,-3.244671442421328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Ho3B2O9_relaxed.cif,-3.2758744,Li2Ho3B2O9,2.625,1.79843682124227
CrystalFlow-gen,formula_LiZrPtRh_relaxed.cif,-0.0008964129,-0.0440308779018526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiZrPtRh_relaxed.cif,-0.782954,LiZrPtRh,12.0,0.0
CrystalFlow-gen,formula_Li2MnCr3O8_relaxed.cif,0.99858403,-0.124267388250617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnCr3O8_relaxed.cif,-2.0820146,Li2MnCr3O8,3.642857142857143,1.3942300925673667
CrystalFlow-gen,formula_Li2TiAl4SnO12_relaxed.cif,1.0000534,-0.581553301112058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TiAl4SnO12_relaxed.cif,-2.7545373,Li2TiAl4SnO12,2.6,1.1135528725660044
CrystalFlow-gen,formula_Li5Fe2F8_relaxed.cif,1.0005254,-0.4749906963863683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe2F8_relaxed.cif,-2.86968,Li5Fe2F8,3.1333333333333333,0.9568466729604881
CrystalFlow-gen,formula_LiCrS2_relaxed.cif,-0.00082949176,-1.2192475410124886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCrS2_relaxed.cif,-1.1144377,LiCrS2,4.0,0.0
CrystalFlow-gen,formula_LiCu5F12_relaxed.cif,0.0003527291,-0.0888402455962739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCu5F12_relaxed.cif,-1.9323397,LiCu5F12,2.888888888888889,1.1967032904743342
CrystalFlow-gen,formula_Li4YMg_relaxed.cif,-0.002882775,-2.117936252827416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4YMg_relaxed.cif,-0.0010306537,Li4YMg,7.333333333333333,2.748737083745107
CrystalFlow-gen,formula_Li4Ni3O8_relaxed.cif,0.6051804,-1.4970398273937658e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Ni3O8_relaxed.cif,-1.3203435,Li4Ni3O8,3.7333333333333334,1.6519348924485155
CrystalFlow-gen,formula_Li7Cr3O10_relaxed.cif,0.99904215,-0.7098604652473215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7Cr3O10_relaxed.cif,-2.0664525,Li7Cr3O10,2.6,1.1575836902790226
CrystalFlow-gen,formula_LiTmIr2_relaxed.cif,-0.00081562996,-0.8663649592777759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTmIr2_relaxed.cif,-0.46795633,LiTmIr2,8.0,0.0
CrystalFlow-gen,formula_Li5V4O9_relaxed.cif,0.9985156,-0.1529268049310485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5V4O9_relaxed.cif,-2.362338,Li5V4O9,3.388888888888889,1.0076865081787252
CrystalFlow-gen,formula_Li3Mn3(FeO4)2_relaxed.cif,0.2574622,-0.0761316053274845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3(FeO4)2_relaxed.cif,-1.7635444,Li3Mn3(FeO4)2,3.625,1.3169567191065923
CrystalFlow-gen,formula_LiCeTcF9_relaxed.cif,0.99973047,-0.2721500063348275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCeTcF9_relaxed.cif,-3.260512,LiCeTcF9,2.25,1.5877132402714709
CrystalFlow-gen,formula_LiGdDyAg_relaxed.cif,-0.00076114386,-9.198685579797033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGdDyAg_relaxed.cif,-0.14952266,LiGdDyAg,8.0,0.0
CrystalFlow-gen,formula_Li3In4Sn9_relaxed.cif,0.00035019964,-0.04279191281298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3In4Sn9_relaxed.cif,-0.13904771,Li3In4Sn9,8.6875,1.6476782908080085
CrystalFlow-gen,formula_Li2Ti2N3_relaxed.cif,0.998448,-0.1546016848511495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Ti2N3_relaxed.cif,-1.3563566,Li2Ti2N3,3.0714285714285716,0.7985957062499248
CrystalFlow-gen,formula_Li2LaO2_relaxed.cif,0.9964652,-4.085037599310312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2LaO2_relaxed.cif,-2.5144348,Li2LaO2,3.6,1.2
CrystalFlow-gen,formula_LiCe3Ga2_relaxed.cif,-0.0011059232,-1.5757111378939497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCe3Ga2_relaxed.cif,-0.3138947,LiCe3Ga2,5.666666666666667,3.858612300930075
CrystalFlow-gen,formula_LiErScPt_relaxed.cif,-0.0019038729,-1.162504762303883e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiErScPt_relaxed.cif,-0.7404486,LiErScPt,8.0,0.0
CrystalFlow-gen,formula_Li2SbPd_relaxed.cif,-0.0010284558,-1.466706477595501e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SbPd_relaxed.cif,-0.67964184,Li2SbPd,8.0,0.0
CrystalFlow-gen,formula_Li7Ni3Ge8_relaxed.cif,-0.0009870045,-1.0244558603183058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7Ni3Ge8_relaxed.cif,-0.3326843,Li7Ni3Ge8,5.611111111111111,2.5633937766798507
CrystalFlow-gen,formula_LiFe2SbO6_relaxed.cif,0.9971205,-0.6136760289356399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiFe2SbO6_relaxed.cif,-1.7683533,LiFe2SbO6,3.2,0.8717797887081347
CrystalFlow-gen,formula_Lu11Ga5_relaxed.cif,-0.00093531236,-0.0258113624299147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu11Ga5_relaxed.cif,-0.41162285,Lu11Ga5,4.3125,1.4017288432503627
CrystalFlow-gen,formula_Li2MgAl_relaxed.cif,-0.0005889796,-2.5013676473273104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MgAl_relaxed.cif,-0.055527166,Li2MgAl,8.0,0.0
CrystalFlow-gen,formula_LiErCO4_relaxed.cif,1.0004992,-1.0130070099929684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiErCO4_relaxed.cif,-2.6491704,LiErCO4,2.142857142857143,0.832993127835043
CrystalFlow-gen,formula_Li3Mn5NiO11_relaxed.cif,1.0012089,-0.1462937103860248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn5NiO11_relaxed.cif,-1.8806189,Li3Mn5NiO11,3.85,0.852936105461599
CrystalFlow-gen,formula_Li3Co3PO7_relaxed.cif,0.9998698,-0.2322039338917047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Co3PO7_relaxed.cif,-1.9843501,Li3Co3PO7,2.857142857142857,1.3014905113063284
CrystalFlow-gen,formula_LiV4CoO10_relaxed.cif,0.9986857,-0.8760288916855895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiV4CoO10_relaxed.cif,-2.267942,LiV4CoO10,2.375,1.3169567191065923
CrystalFlow-gen,formula_Li4V3Cu2O11_relaxed.cif,0.999208,-0.2912345129975082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4V3Cu2O11_relaxed.cif,-2.1333992,Li4V3Cu2O11,2.35,1.061838029079765
CrystalFlow-gen,formula_LiEu_relaxed.cif,-0.001416117,-9.391561013124617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEu_relaxed.cif,0.032947168,LiEu,8.0,0.0
CrystalFlow-gen,formula_Li3V3(Ni2O5)2_relaxed.cif,0.99997306,-0.0911517320457993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V3(Ni2O5)2_relaxed.cif,-1.8415571,Li3V3(Ni2O5)2,4.7,1.1874342087037917
CrystalFlow-gen,formula_LiTlHg2_relaxed.cif,-0.0035025142,-0.1869661898274605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTlHg2_relaxed.cif,-0.15760131,LiTlHg2,12.0,0.0
CrystalFlow-gen,formula_Li2La2Mn3BiO12_relaxed.cif,0.9981828,-0.2831333068884724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2La2Mn3BiO12_relaxed.cif,-2.345357,Li2La2Mn3BiO12,3.3,1.705872210923198
CrystalFlow-gen,formula_LiTlO2_relaxed.cif,0.005135834,-0.3043188228583683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTlO2_relaxed.cif,-1.5040114,LiTlO2,3.5,2.5
CrystalFlow-gen,formula_LiZrAgAu_relaxed.cif,-0.0007985346,-1.323011491744453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiZrAgAu_relaxed.cif,-0.348544,LiZrAgAu,8.0,0.0
CrystalFlow-gen,formula_LiMg2Tc_relaxed.cif,0.00033193827,-1.669608042655029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMg2Tc_relaxed.cif,0.25665554,LiMg2Tc,8.0,0.0
CrystalFlow-gen,formula_Li4VSn2H2O7_relaxed.cif,0.9973198,-1.4524306833859757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4VSn2H2O7_relaxed.cif,-1.9158095,Li4VSn2H2O7,2.375,1.0532687216470449
CrystalFlow-gen,formula_Li4FeB3O7F3_relaxed.cif,0.9992677,-0.2683636023816684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4FeB3O7F3_relaxed.cif,-2.6045713,Li4FeB3O7F3,2.1666666666666665,1.2583057392117916
CrystalFlow-gen,formula_Li4SmFeMoWO12_relaxed.cif,0.99697685,-0.1158069723224486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4SmFeMoWO12_relaxed.cif,-2.2438695,Li4SmFeMoWO12,2.65,1.388344337691482
CrystalFlow-gen,formula_LiYMg2_relaxed.cif,-0.0013996437,-0.6694773778247166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiYMg2_relaxed.cif,-0.06362039,LiYMg2,8.0,0.0
CrystalFlow-gen,formula_Lu(MnSn2)2_relaxed.cif,0.00024756044,-0.3010308395281307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu(MnSn2)2_relaxed.cif,-0.18134245,Lu(MnSn2)2,5.428571428571429,3.6589281356759136
CrystalFlow-gen,formula_Li8Nb2BRh5_relaxed.cif,-0.0014220551,-0.1342730368299816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li8Nb2BRh5_relaxed.cif,-0.27364564,Li8Nb2BRh5,3.5,2.29128784747792
CrystalFlow-gen,formula_Li6Fe3O7_relaxed.cif,0.9970174,-0.1170841601198649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Fe3O7_relaxed.cif,-1.9674113,Li6Fe3O7,3.6875,0.6817945071647321
CrystalFlow-gen,formula_LiScAg2_relaxed.cif,-0.00091557205,-0.0573804484175294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiScAg2_relaxed.cif,-0.26455957,LiScAg2,8.0,0.0
CrystalFlow-gen,formula_Li5Fe(SiO3)3_relaxed.cif,0.9987184,-0.7012615637569252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe(SiO3)3_relaxed.cif,-2.7007349,Li5Fe(SiO3)3,2.2777777777777777,1.1928283640879938
CrystalFlow-gen,formula_Li5Fe3OF11_relaxed.cif,1.0007055,-0.1897800189192743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe3OF11_relaxed.cif,-2.8381937,Li5Fe3OF11,3.05,1.0712142642814275
CrystalFlow-gen,formula_Li3Nb2O7_relaxed.cif,1.0005205,-0.7194761604789798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Nb2O7_relaxed.cif,-2.6938033,Li3Nb2O7,3.0833333333333335,0.8620067027323833
CrystalFlow-gen,formula_Li2NbB(RhO4)2_relaxed.cif,0.997206,-0.1915066078756893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2NbB(RhO4)2_relaxed.cif,-2.0384445,Li2NbB(RhO4)2,2.7142857142857144,0.9583148474999099
CrystalFlow-gen,formula_LiSmTl2_relaxed.cif,-0.00084088,-5.018343373940546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSmTl2_relaxed.cif,-0.30913338,LiSmTl2,8.0,0.0
CrystalFlow-gen,formula_Li4FeH2(CO3)3_relaxed.cif,0.99824405,-0.5558565389453929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4FeH2(CO3)3_relaxed.cif,-1.9241701,Li4FeH2(CO3)3,1.9473684210526316,1.190916684103659
CrystalFlow-gen,formula_Li2GeI3_relaxed.cif,0.9983058,-0.7321077200621559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2GeI3_relaxed.cif,-0.96928,Li2GeI3,3.0,0.5773502691896257
CrystalFlow-gen,formula_LiEuCd2_relaxed.cif,-0.0023638569,-0.4943321322964193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEuCd2_relaxed.cif,-0.32968295,LiEuCd2,8.0,0.0
CrystalFlow-gen,formula_LiCo3(Ni3O5)2_relaxed.cif,0.00022022426,-0.5681929414999255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCo3(Ni3O5)2_relaxed.cif,-0.9723544,LiCo3(Ni3O5)2,4.35,1.525614630239236
CrystalFlow-gen,formula_Li2HSe2_relaxed.cif,0.99802756,-0.0959523923845998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2HSe2_relaxed.cif,-0.97476363,Li2HSe2,2.7,1.76351920885484
CrystalFlow-gen,formula_Li5AsSe4_relaxed.cif,0.9967588,-0.1258566940887608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5AsSe4_relaxed.cif,-1.1502737,Li5AsSe4,4.0,0.8366600265340756
CrystalFlow-gen,formula_Li2ScGa6Ge5_relaxed.cif,-0.00079301745,-1.206866662988333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ScGa6Ge5_relaxed.cif,-0.2202366,Li2ScGa6Ge5,8.0,2.951996902824546
CrystalFlow-gen,formula_LiYLuCu_relaxed.cif,-0.0008778833,-5.0809140855935614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiYLuCu_relaxed.cif,-0.08731693,LiYLuCu,8.25,0.4330127018922193
CrystalFlow-gen,formula_Li6CuSi2O9_relaxed.cif,0.9981495,-0.1054477604391845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6CuSi2O9_relaxed.cif,-2.301951,Li6CuSi2O9,2.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_Li5Fe3CoO7_relaxed.cif,0.997138,-0.1153856800793197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe3CoO7_relaxed.cif,-1.8043135,Li5Fe3CoO7,3.6875,1.260890062614501
CrystalFlow-gen,formula_LiB12C5_relaxed.cif,0.0027650334,-0.1930498094519744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiB12C5_relaxed.cif,-0.078401074,LiB12C5,3.5555555555555554,1.6405358955814888
CrystalFlow-gen,formula_LiLa2In_relaxed.cif,-0.0007796362,-8.345982911280133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLa2In_relaxed.cif,-0.23461239,LiLa2In,12.0,0.0
CrystalFlow-gen,formula_Li2V5O8_relaxed.cif,0.99931324,-0.0605953023524822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V5O8_relaxed.cif,-2.3881676,Li2V5O8,5.2,1.0456258094238748
CrystalFlow-gen,formula_LiLaCo2CuBi2O9_relaxed.cif,0.0021300502,-0.1177905637186366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLaCo2CuBi2O9_relaxed.cif,-1.793693,LiLaCo2CuBi2O9,2.6875,1.529654781315052
CrystalFlow-gen,formula_LiAcPbAu_relaxed.cif,-0.0006466694,-0.0490844160039398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAcPbAu_relaxed.cif,-0.6411223,LiAcPbAu,5.75,1.7853571071357126
CrystalFlow-gen,formula_LiCaTiSO6_relaxed.cif,0.99832845,-11.932926310878626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCaTiSO6_relaxed.cif,-2.7327223,LiCaTiSO6,2.3,1.4866068747318506
CrystalFlow-gen,formula_Li2WCO6_relaxed.cif,0.99828327,-0.5608973819812083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2WCO6_relaxed.cif,-2.1720293,Li2WCO6,1.8,0.8717797887081348
CrystalFlow-gen,formula_Li3V3O4F5_relaxed.cif,1.0010531,-1.877437334725177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V3O4F5_relaxed.cif,-2.8312643,Li3V3O4F5,3.1333333333333333,1.5434449203720302
CrystalFlow-gen,formula_Lu2CdAg_relaxed.cif,-0.00061129034,-7.447117043651987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu2CdAg_relaxed.cif,-0.33423322,Lu2CdAg,8.0,0.0
CrystalFlow-gen,formula_Li5Co2CO6_relaxed.cif,0.9997659,-0.6853755911759973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Co2CO6_relaxed.cif,-1.7659793,Li5Co2CO6,2.857142857142857,1.2453996981544782
CrystalFlow-gen,formula_Li4GaAg5As6_relaxed.cif,0.0007686168,-0.4734762315868259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4GaAg5As6_relaxed.cif,-0.27668247,Li4GaAg5As6,5.4375,1.6189792308735773
CrystalFlow-gen,formula_LiBRuO5_relaxed.cif,0.0045349784,-1.0304114136264373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBRuO5_relaxed.cif,-1.9040352,LiBRuO5,1.625,0.8569568250501305
CrystalFlow-gen,formula_Li3Al3OF9_relaxed.cif,1.0008341,-0.5647315399670666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Al3OF9_relaxed.cif,-3.4710062,Li3Al3OF9,2.375,0.8569568250501305
CrystalFlow-gen,formula_LiTiVGa3BO11_relaxed.cif,0.9992595,-0.8557919469449858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTiVGa3BO11_relaxed.cif,-2.5343206,LiTiVGa3BO11,2.611111111111111,1.0076865081787252
CrystalFlow-gen,formula_Li5Mg_relaxed.cif,-0.00016695261,-0.9815950991616382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mg_relaxed.cif,0.014722422,Li5Mg,8.0,0.0
CrystalFlow-gen,formula_Li4MnCoO8_relaxed.cif,1.0010028,-0.1943113385910353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MnCoO8_relaxed.cif,-1.5043398,Li4MnCoO8,2.2142857142857144,1.3190132366156704
CrystalFlow-gen,formula_Li5Mn4(OF)5_relaxed.cif,1.0003784,-0.1530207739426175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn4(OF)5_relaxed.cif,-2.4903293,Li5Mn4(OF)5,3.4210526315789473,0.9902572485382515
CrystalFlow-gen,formula_LiMn4Fe(WO6)2_relaxed.cif,0.9989766,-0.1762098178400303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn4Fe(WO6)2_relaxed.cif,-2.0318608,LiMn4Fe(WO6)2,3.1,1.4106735979665883
CrystalFlow-gen,formula_Li3Ti(FeO4)2_relaxed.cif,-0.00029144064,-6.509322079855314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ti(FeO4)2_relaxed.cif,-2.1361609,Li3Ti(FeO4)2,4.142857142857143,1.059456926727952
CrystalFlow-gen,formula_Li2Mg3V3O12_relaxed.cif,1.0004282,-0.8471523361343258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mg3V3O12_relaxed.cif,-2.5502434,Li2Mg3V3O12,2.2,1.3266499161421599
CrystalFlow-gen,formula_LiTl_relaxed.cif,-0.0013351887,-9.223474174432973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTl_relaxed.cif,-0.21805921,LiTl,8.0,0.0
CrystalFlow-gen,formula_Li3Mn2ZnO8_relaxed.cif,0.99706507,-0.1709337680360651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn2ZnO8_relaxed.cif,-1.7335479,Li3Mn2ZnO8,3.0714285714285716,1.3343958351621004
CrystalFlow-gen,formula_LiMnFeCo3O8_relaxed.cif,0.99955904,-0.0696901830361797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMnFeCo3O8_relaxed.cif,-1.374134,LiMnFeCo3O8,3.357142857142857,1.171515676204052
CrystalFlow-gen,formula_Li2VGaF6_relaxed.cif,1.0009637,-1.2008343531125316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2VGaF6_relaxed.cif,-2.9152906,Li2VGaF6,2.6,0.66332495807108
CrystalFlow-gen,formula_Li8V3O9_relaxed.cif,0.9986943,-0.1135663810595428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li8V3O9_relaxed.cif,-2.3563905,Li8V3O9,4.0,1.378404875209022
CrystalFlow-gen,formula_Li3CuO4_relaxed.cif,-0.00024013221,-2.853651053726143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3CuO4_relaxed.cif,-1.5215881,Li3CuO4,5.5,0.7071067811865476
CrystalFlow-gen,formula_LiCr4NiO8_relaxed.cif,0.99859786,-0.0811427918246061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCr4NiO8_relaxed.cif,-1.81213,LiCr4NiO8,3.5714285714285716,1.3477115902938004
CrystalFlow-gen,formula_Li3V2Fe2O9_relaxed.cif,0.99949324,-0.930386320543937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V2Fe2O9_relaxed.cif,-2.2303898,Li3V2Fe2O9,2.3125,1.2103072956898178
CrystalFlow-gen,formula_LiAl5O9_relaxed.cif,0.9986484,-0.2310332734983852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAl5O9_relaxed.cif,-2.9687617,LiAl5O9,3.3333333333333335,0.9428090415820634
CrystalFlow-gen,formula_LiCrCoO4_relaxed.cif,0.99656,-1.7679715934136468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCrCoO4_relaxed.cif,-1.8773141,LiCrCoO4,4.571428571428571,1.178030178747903
CrystalFlow-gen,formula_Li5(CoO2)3_relaxed.cif,0.9999784,-0.0894237635284837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5(CoO2)3_relaxed.cif,-1.7941282,Li5(CoO2)3,4.428571428571429,1.2936264483053452
CrystalFlow-gen,formula_LiTbThV3O11F_relaxed.cif,1.0012991,-0.3903611245289156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTbThV3O11F_relaxed.cif,-2.7751799,LiTbThV3O11F,1.8333333333333333,1.2583057392117918
CrystalFlow-gen,formula_LiCeSnPd_relaxed.cif,0.0002812408,-7.46762290799066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCeSnPd_relaxed.cif,-0.65420043,LiCeSnPd,8.0,0.0
CrystalFlow-gen,formula_LiAgF6_relaxed.cif,1.0005821,-0.7066323673711563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAgF6_relaxed.cif,-1.5950152,LiAgF6,2.25,1.0897247358851685
CrystalFlow-gen,formula_Li4CuB2OF10_relaxed.cif,1.0002096,-0.4278845708506365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4CuB2OF10_relaxed.cif,-2.8829043,Li4CuB2OF10,2.5,1.3437096247164249
CrystalFlow-gen,formula_Li3Pd_relaxed.cif,-0.00025566667,-1.19244464440176e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Pd_relaxed.cif,-0.29516906,Li3Pd,12.0,0.0
CrystalFlow-gen,formula_LiMnF4_relaxed.cif,0.99977636,-0.2763839059411034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMnF4_relaxed.cif,-2.9145024,LiMnF4,2.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_LiFe4NiO6_relaxed.cif,0.0037624165,-2.532118638340975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiFe4NiO6_relaxed.cif,-1.6007193,LiFe4NiO6,3.9166666666666665,1.2555432644432802
CrystalFlow-gen,formula_LiTb4Tm2O13_relaxed.cif,0.99837697,-0.8628019049761645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTb4Tm2O13_relaxed.cif,-3.0363338,LiTb4Tm2O13,2.65,1.5580436450882884
CrystalFlow-gen,formula_LiNiOsO4_relaxed.cif,-0.0023164675,-0.200292939065569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNiOsO4_relaxed.cif,-1.5436891,LiNiOsO4,3.7142857142857144,1.2777531299998799
CrystalFlow-gen,formula_LiCaF2_relaxed.cif,0.0008472055,-0.7747473515402441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCaF2_relaxed.cif,-3.2137368,LiCaF2,2.5,1.118033988749895
CrystalFlow-gen,formula_Li7TiO6_relaxed.cif,1.0000292,-0.2862117718088584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7TiO6_relaxed.cif,-2.3892353,Li7TiO6,3.857142857142857,0.9147320339189784
CrystalFlow-gen,formula_Li2Ge_relaxed.cif,-0.0013337359,-3.074510635771772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Ge_relaxed.cif,-0.29915547,Li2Ge,8.0,1.5811388300841898
CrystalFlow-gen,formula_Li4Mn(NiO2)4_relaxed.cif,-2.5622547e-05,-0.0955332313154826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn(NiO2)4_relaxed.cif,-1.5101628,Li4Mn(NiO2)4,3.823529411764706,1.5805916285346358
CrystalFlow-gen,formula_Li3WI4_relaxed.cif,0.9969666,-0.0338136873166654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3WI4_relaxed.cif,-0.6747302,Li3WI4,4.5,1.118033988749895
CrystalFlow-gen,formula_LiSiB_relaxed.cif,0.0010419786,-1.325141207420458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSiB_relaxed.cif,-0.17651005,LiSiB,2.1666666666666665,0.8975274678557507
CrystalFlow-gen,formula_LiMn3(PO5)2_relaxed.cif,0.9999187,-0.7764520406575391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn3(PO5)2_relaxed.cif,-2.1945255,LiMn3(PO5)2,2.125,1.5360257159305635
CrystalFlow-gen,formula_Li3Mn3O8_relaxed.cif,0.9993535,-0.1476951065451303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3O8_relaxed.cif,-1.6949768,Li3Mn3O8,3.0714285714285716,1.4374722712498649
CrystalFlow-gen,formula_LiNdAu2_relaxed.cif,-0.0015471689,-8.696891884409878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNdAu2_relaxed.cif,-0.7049664,LiNdAu2,6.5,0.8660254037844386
CrystalFlow-gen,formula_Li3Fe2Ni3O10_relaxed.cif,0.99853694,-0.0606819721203015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe2Ni3O10_relaxed.cif,-1.3321145,Li3Fe2Ni3O10,3.3333333333333335,1.2018504251546631
CrystalFlow-gen,formula_Li2P3H2O9_relaxed.cif,1.0000259,-0.4152808323264322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2P3H2O9_relaxed.cif,-2.220642,Li2P3H2O9,1.625,0.6959705453537527
CrystalFlow-gen,formula_LiEr2Ru_relaxed.cif,-0.00026772916,-1.5846231146969949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEr2Ru_relaxed.cif,-0.30157346,LiEr2Ru,8.0,0.0
CrystalFlow-gen,formula_LiSnO3_relaxed.cif,0.972468,-0.2793488095941298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSnO3_relaxed.cif,-1.8117212,LiSnO3,2.3,1.1874342087037917
CrystalFlow-gen,formula_LiPd2Pb_relaxed.cif,6.792694e-05,-1.5067268449074909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPd2Pb_relaxed.cif,-0.41621557,LiPd2Pb,12.0,0.0
CrystalFlow-gen,formula_Li6Mn(OF2)3_relaxed.cif,0.9977981,-0.6918388684900302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Mn(OF2)3_relaxed.cif,-2.5801215,Li6Mn(OF2)3,2.6875,1.0439558180306292
CrystalFlow-gen,formula_Li3Mn4VO9_relaxed.cif,0.8009418,-0.1476900652177155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn4VO9_relaxed.cif,-2.0922692,Li3Mn4VO9,3.411764705882353,0.8442764761416073
CrystalFlow-gen,formula_Li2ZnGa_relaxed.cif,-0.0019325837,5.0496426662356975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ZnGa_relaxed.cif,-0.27346325,Li2ZnGa,12.0,0.0
CrystalFlow-gen,formula_Li2FeCo4O11_relaxed.cif,0.0020330437,-0.2244529750204356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2FeCo4O11_relaxed.cif,-1.1866289,Li2FeCo4O11,3.0555555555555554,1.3111581912451051
CrystalFlow-gen,formula_LiTm2Ge_relaxed.cif,-0.0006846972,-0.9922641651832844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTm2Ge_relaxed.cif,-0.52483624,LiTm2Ge,8.0,0.0
CrystalFlow-gen,formula_Li3Ag_relaxed.cif,-0.0014866665,-1.397789624769395e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ag_relaxed.cif,-0.13904384,Li3Ag,8.0,0.0
CrystalFlow-gen,formula_Li2SiO4_relaxed.cif,0.99992716,-0.8536758064265654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SiO4_relaxed.cif,-2.1785045,Li2SiO4,2.142857142857143,1.5518257844571737
CrystalFlow-gen,formula_Li5O7_relaxed.cif,0.99989533,-0.755737075638562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5O7_relaxed.cif,-1.3983078,Li5O7,2.6666666666666665,1.5456030825826175
CrystalFlow-gen,formula_Li2TiCo4O9_relaxed.cif,0.9993241,-0.2519753017554978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TiCo4O9_relaxed.cif,-1.8065534,Li2TiCo4O9,2.9375,0.9662265521087692
CrystalFlow-gen,formula_Li2MnAgO4_relaxed.cif,0.9960948,-0.1412902416067962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnAgO4_relaxed.cif,-1.6961184,Li2MnAgO4,4.0,0.8660254037844386
CrystalFlow-gen,formula_Li3Cu3S4_relaxed.cif,1.0002342,-0.0470957630117505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cu3S4_relaxed.cif,-0.92065704,Li3Cu3S4,3.5,0.806225774829855
CrystalFlow-gen,formula_LiMnSb2Ir_relaxed.cif,6.3590705e-05,-0.0929086998416598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMnSb2Ir_relaxed.cif,-0.3444432,LiMnSb2Ir,6.6,1.42828568570857
CrystalFlow-gen,formula_LiHgPt2O3_relaxed.cif,0.9970362,-0.0628722858243352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHgPt2O3_relaxed.cif,-1.0463458,LiHgPt2O3,2.7142857142857144,0.6998542122237653
CrystalFlow-gen,formula_Li3SO4_relaxed.cif,0.99824107,-0.5901516474705659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3SO4_relaxed.cif,-1.9952583,Li3SO4,2.25,1.299038105676658
CrystalFlow-gen,formula_LiGd2Tl_relaxed.cif,-0.0008927919,-6.020596136890653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGd2Tl_relaxed.cif,-0.26529318,LiGd2Tl,8.0,0.0
CrystalFlow-gen,formula_LiNbVGaO6_relaxed.cif,1.0002198,-0.3935283655982204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNbVGaO6_relaxed.cif,-2.6295362,LiNbVGaO6,2.7,1.4866068747318506
CrystalFlow-gen,formula_LiSc2Os_relaxed.cif,-0.0017161258,-1.4295095547868676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSc2Os_relaxed.cif,-0.32675892,LiSc2Os,8.0,0.0
CrystalFlow-gen,formula_Li5Co2Sn5_relaxed.cif,0.001088135,-0.0584881403292419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Co2Sn5_relaxed.cif,-0.26534474,Li5Co2Sn5,4.0,2.48327740429189
CrystalFlow-gen,formula_LiTl(CuO2)2_relaxed.cif,0.99941254,-0.9692384607121904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTl(CuO2)2_relaxed.cif,-1.029257,LiTl(CuO2)2,2.0,1.0
CrystalFlow-gen,formula_Li4Ti3Co(O3F)2_relaxed.cif,0.99942446,-1.456232159831126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Ti3Co(O3F)2_relaxed.cif,-2.8554764,Li4Ti3Co(O3F)2,2.9375,1.0879309490955758
CrystalFlow-gen,formula_LiGeRu2_relaxed.cif,-0.0023954958,-2.317534052648395e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGeRu2_relaxed.cif,-0.055538386,LiGeRu2,8.0,0.0
CrystalFlow-gen,formula_Li2ZnReO6_relaxed.cif,-0.00043699518,-0.3613755231810924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ZnReO6_relaxed.cif,-2.0976124,Li2ZnReO6,3.0,1.3416407864998738
CrystalFlow-gen,formula_LiAc5YAs_relaxed.cif,6.9886446e-05,-0.020634626609151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAc5YAs_relaxed.cif,-0.36681288,LiAc5YAs,2.0,1.118033988749895
CrystalFlow-gen,formula_Li2Rh3_relaxed.cif,-0.0023132637,-0.0281443977717965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Rh3_relaxed.cif,-0.18618573,Li2Rh3,10.8,1.4696938456699067
CrystalFlow-gen,formula_LiEu2Hg_relaxed.cif,-0.0007399842,-1.316177150436225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEu2Hg_relaxed.cif,-0.30803812,LiEu2Hg,8.0,0.0
CrystalFlow-gen,formula_Li2V4(O3F)3_relaxed.cif,1.0013651,-0.4875304961486045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V4(O3F)3_relaxed.cif,-2.5284557,Li2V4(O3F)3,1.8888888888888888,0.8748897637790901
CrystalFlow-gen,formula_Li4Eu3V3O10_relaxed.cif,-0.0008294955,-0.0483581013247734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Eu3V3O10_relaxed.cif,-2.6928718,Li4Eu3V3O10,3.35,1.1079259903080168
CrystalFlow-gen,formula_Li2TiO4_relaxed.cif,1.0001184,-1.579524092343979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TiO4_relaxed.cif,-2.4588904,Li2TiO4,2.7857142857142856,1.0809104250301111
CrystalFlow-gen,formula_Li2Mn2Fe3F10_relaxed.cif,1.0005555,-0.1422764597995812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn2Fe3F10_relaxed.cif,-2.6844594,Li2Mn2Fe3F10,2.8823529411764706,1.3669352986614414
CrystalFlow-gen,formula_Li2FeS3_relaxed.cif,-0.0005602017,-0.5325840977571182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2FeS3_relaxed.cif,-1.0312219,Li2FeS3,3.1666666666666665,1.0671873729054748
CrystalFlow-gen,formula_Li7(SnO3)3_relaxed.cif,1.0001563,-8.931806508542715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7(SnO3)3_relaxed.cif,-2.1514387,Li7(SnO3)3,4.052631578947368,0.9986139979479092
CrystalFlow-gen,formula_Li2ZnPb_relaxed.cif,-0.0031941757,-1.0362988698740217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ZnPb_relaxed.cif,-0.27181247,Li2ZnPb,8.0,0.0
CrystalFlow-gen,formula_Li2InFeSeS3_relaxed.cif,0.00016982853,-0.0984184191345566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2InFeSeS3_relaxed.cif,-1.028564,Li2InFeSeS3,3.625,0.4841229182759271
CrystalFlow-gen,formula_Li2FeSnO3_relaxed.cif,0.023866467,-0.6231169502197119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2FeSnO3_relaxed.cif,-1.8469012,Li2FeSnO3,2.857142857142857,0.989743318610787
CrystalFlow-gen,formula_Li2MnCr2(PO4)3_relaxed.cif,0.9990765,-0.3841704119152986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnCr2(PO4)3_relaxed.cif,-2.477768,Li2MnCr2(PO4)3,2.35,1.3518505834595773
CrystalFlow-gen,formula_LiCuHPdO4_relaxed.cif,-0.0010574982,-1.586045971249486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCuHPdO4_relaxed.cif,-1.2266405,LiCuHPdO4,3.125,1.8328597873268975
CrystalFlow-gen,formula_LiTb2MnW2O11F_relaxed.cif,0.99853003,-0.2722792968824503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTb2MnW2O11F_relaxed.cif,-2.6538093,LiTb2MnW2O11F,2.0,1.1547005383792515
CrystalFlow-gen,formula_LiAg2F4_relaxed.cif,0.00092511997,-0.8044444085529245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAg2F4_relaxed.cif,-1.8496858,LiAg2F4,2.2857142857142856,1.2777531299998799
CrystalFlow-gen,formula_LiInCu2HgS3_relaxed.cif,0.9984993,-0.1914171115725813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiInCu2HgS3_relaxed.cif,-0.6820183,LiInCu2HgS3,2.75,0.6614378277661477
CrystalFlow-gen,formula_LiFe3(OF)4_relaxed.cif,1.0009167,-0.2481789268353794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiFe3(OF)4_relaxed.cif,-2.0861459,LiFe3(OF)4,3.0833333333333335,1.25554326444328
CrystalFlow-gen,formula_Li4TiCr2O9_relaxed.cif,0.998981,-0.4636258916387229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4TiCr2O9_relaxed.cif,-2.3061082,Li4TiCr2O9,2.25,1.3919410907075054
CrystalFlow-gen,formula_Li3NbB2(TeO5)2_relaxed.cif,0.999182,-1.1997414324922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3NbB2(TeO5)2_relaxed.cif,-2.308591,Li3NbB2(TeO5)2,2.1666666666666665,0.7637626158259733
CrystalFlow-gen,formula_Li3CeTi2(AsO6)2_relaxed.cif,0.99912596,-2.737474029739775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3CeTi2(AsO6)2_relaxed.cif,-2.7405922,Li3CeTi2(AsO6)2,2.3,1.3076696830622019
CrystalFlow-gen,formula_Li4MnNiO6_relaxed.cif,0.0014383085,-0.2999993735596075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MnNiO6_relaxed.cif,-1.7433122,Li4MnNiO6,3.8333333333333335,1.404358295529393
CrystalFlow-gen,formula_LiMgCd2_relaxed.cif,-0.0018435083,-8.68130394270204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgCd2_relaxed.cif,-0.1610737,LiMgCd2,8.0,0.0
CrystalFlow-gen,formula_LiCoO2_relaxed.cif,0.000970494,-0.0861962486207147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCoO2_relaxed.cif,-1.7222277,LiCoO2,4.875,0.33071891388307384
CrystalFlow-gen,formula_Li3Mn4O7F2_relaxed.cif,-0.0006358214,-1.145691516804524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn4O7F2_relaxed.cif,-2.202351,Li3Mn4O7F2,3.0,1.118033988749895
CrystalFlow-gen,formula_LiWF6_relaxed.cif,1.0004367,-0.7717447416017726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiWF6_relaxed.cif,-2.9560108,LiWF6,3.0,1.7320508075688772
CrystalFlow-gen,formula_Li4MnNi3O8_relaxed.cif,0.007836532,-2.247465322816237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MnNi3O8_relaxed.cif,-1.6192756,Li4MnNi3O8,5.125,0.7806247497997998
CrystalFlow-gen,formula_Lu11GaGe6_relaxed.cif,-0.0004845932,-0.1155364728538025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu11GaGe6_relaxed.cif,-0.73983896,Lu11GaGe6,4.166666666666667,1.8027756377319948
CrystalFlow-gen,formula_Li5Mn2P3O10_relaxed.cif,0.16334106,-5.814452312671133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn2P3O10_relaxed.cif,-2.2057178,Li5Mn2P3O10,2.4,1.2806248474865698
CrystalFlow-gen,formula_LiGe3Ir_relaxed.cif,-0.00011841208,-0.0685107880674372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGe3Ir_relaxed.cif,-0.34792,LiGe3Ir,4.75,1.6695807857064
CrystalFlow-gen,formula_LiMgCoNi3O8_relaxed.cif,1.010688,-0.0713627940204275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgCoNi3O8_relaxed.cif,-1.2733259,LiMgCoNi3O8,3.642857142857143,1.2876968840942817
CrystalFlow-gen,formula_LiEuGe_relaxed.cif,0.00043760985,-7.212783854210465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEuGe_relaxed.cif,-0.5749299,LiEuGe,6.333333333333333,4.0276819911981905
CrystalFlow-gen,formula_Li5Mn2F9_relaxed.cif,1.0008993,-0.3851256067759959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn2F9_relaxed.cif,-3.0229576,Li5Mn2F9,3.1875,1.184205957593526
CrystalFlow-gen,formula_Li5FeF10_relaxed.cif,0.99973,-0.0847804540934155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5FeF10_relaxed.cif,-2.712129,Li5FeF10,3.25,1.14564392373896
CrystalFlow-gen,formula_LiCaMg4_relaxed.cif,-0.001210399,-0.9469571822818856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCaMg4_relaxed.cif,-0.02185081,LiCaMg4,8.333333333333334,4.189935029992179
CrystalFlow-gen,formula_Li3(TmSi2)2_relaxed.cif,0.00035917386,-0.0464404720774261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3(TmSi2)2_relaxed.cif,-0.5058675,Li3(TmSi2)2,4.777777777777778,1.9876159799998132
CrystalFlow-gen,formula_Li6Mn2(CuO3)3_relaxed.cif,0.0007571243,-0.0751262567213073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Mn2(CuO3)3_relaxed.cif,-1.7183963,Li6Mn2(CuO3)3,3.85,0.5722761571129799
CrystalFlow-gen,formula_Li2P2H5O9_relaxed.cif,1.0010571,-3.1446397987552044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2P2H5O9_relaxed.cif,-2.06999,Li2P2H5O9,1.5555555555555556,1.0657403385139377
CrystalFlow-gen,formula_LiTlPd2_relaxed.cif,-0.0012936145,-2.959042259763204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTlPd2_relaxed.cif,-0.3615271,LiTlPd2,12.0,0.0
CrystalFlow-gen,formula_Li4Fe3O5_relaxed.cif,0.9974061,-1.3065752802381871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Fe3O5_relaxed.cif,-1.8739156,Li4Fe3O5,4.5,0.9574271077563381
CrystalFlow-gen,formula_LiZnNi2F8_relaxed.cif,1.0001485,-0.1846529650733428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiZnNi2F8_relaxed.cif,-2.318171,LiZnNi2F8,2.8333333333333335,0.9860132971832694
CrystalFlow-gen,formula_Li3Co3OF9_relaxed.cif,1.0011369,-0.2427326203120852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Co3OF9_relaxed.cif,-2.4152906,Li3Co3OF9,3.125,0.9921567416492215
CrystalFlow-gen,formula_Li3Be2P3_relaxed.cif,0.99956715,-0.2815613178854003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Be2P3_relaxed.cif,-0.51496273,Li3Be2P3,4.125,1.0532687216470449
CrystalFlow-gen,formula_Li4Mn2CoO9_relaxed.cif,0.9974297,-0.1369850021942274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn2CoO9_relaxed.cif,-1.6349167,Li4Mn2CoO9,2.8125,0.9499177595981665
CrystalFlow-gen,formula_Li3ScCo3NiO8_relaxed.cif,0.9986733,-0.0724452438739767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3ScCo3NiO8_relaxed.cif,-1.8429769,Li3ScCo3NiO8,4.3125,1.529654781315052
CrystalFlow-gen,formula_LiZn2S3_relaxed.cif,0.99932134,-2.485712451810305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiZn2S3_relaxed.cif,-1.0211151,LiZn2S3,3.3333333333333335,1.4907119849998598
CrystalFlow-gen,formula_LiEuAs_relaxed.cif,-0.0016109236,-0.0113466891763173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEuAs_relaxed.cif,-1.0440893,LiEuAs,5.583333333333333,1.70579079087156
CrystalFlow-gen,formula_Li4Cu4F11_relaxed.cif,0.0016754828,-0.0649228899426889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Cu4F11_relaxed.cif,-2.3060124,Li4Cu4F11,3.4210526315789473,0.6740130776245103
CrystalFlow-gen,formula_Li5Fe4O4F7_relaxed.cif,1.0002072,-0.2653111020396837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe4O4F7_relaxed.cif,-2.527222,Li5Fe4O4F7,3.3,0.714142842854285
CrystalFlow-gen,formula_LiScZnPt_relaxed.cif,-0.0024187565,-1.277175683894839e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiScZnPt_relaxed.cif,-0.7456237,LiScZnPt,8.0,0.0
CrystalFlow-gen,formula_Li5Si3Mo_relaxed.cif,0.0036644451,-0.1069487669210776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Si3Mo_relaxed.cif,-0.26400527,Li5Si3Mo,5.0,1.3743685418725535
CrystalFlow-gen,formula_Li4Mn3Co2O11_relaxed.cif,0.999634,-1.4177582290233166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn3Co2O11_relaxed.cif,-1.5754669,Li4Mn3Co2O11,2.9,1.1789826122551597
CrystalFlow-gen,formula_Li6FeO5_relaxed.cif,0.0025201924,-0.0887791189872459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6FeO5_relaxed.cif,-1.9347662,Li6FeO5,3.75,0.5951190357119042
CrystalFlow-gen,formula_LiCaTi2F10_relaxed.cif,1.0007303,-0.4817370595498237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCaTi2F10_relaxed.cif,-3.750165,LiCaTi2F10,2.5714285714285716,1.7612611437054215
CrystalFlow-gen,formula_Li3MnP2_relaxed.cif,0.0039484985,-0.1244228127374008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3MnP2_relaxed.cif,-0.5196761,Li3MnP2,4.666666666666667,2.0548046676563256
CrystalFlow-gen,formula_Li5Ni2O5_relaxed.cif,0.9989469,-0.2628424951897009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Ni2O5_relaxed.cif,-1.6398441,Li5Ni2O5,4.25,1.0103629710818451
CrystalFlow-gen,formula_LiBiHN_relaxed.cif,-0.0004556179,-0.2375164632813322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBiHN_relaxed.cif,-0.031184673,LiBiHN,2.0,1.7320508075688772
CrystalFlow-gen,formula_Li3Sb2O7_relaxed.cif,0.9976326,-2.740438109675136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Sb2O7_relaxed.cif,-2.0591857,Li3Sb2O7,3.75,0.924211375534118
CrystalFlow-gen,formula_Li2V5ClO8_relaxed.cif,0.9980302,-0.2247731273486579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V5ClO8_relaxed.cif,-2.3783014,Li2V5ClO8,3.75,1.14564392373896
CrystalFlow-gen,formula_Li3VFe3O7_relaxed.cif,0.9975121,-0.3189744132024603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3VFe3O7_relaxed.cif,-1.9837877,Li3VFe3O7,2.642857142857143,1.4445534582969062
CrystalFlow-gen,formula_Li7Mn3ReN9_relaxed.cif,0.0006692521,-0.2076471552194306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7Mn3ReN9_relaxed.cif,-0.66613436,Li7Mn3ReN9,2.45,0.9733961166965891
CrystalFlow-gen,formula_Li2RuF6_relaxed.cif,0.9994874,-0.1485235228989904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2RuF6_relaxed.cif,-2.546235,Li2RuF6,2.7777777777777777,1.314684396244359
CrystalFlow-gen,formula_Li4Ca2CoNi(OF5)2_relaxed.cif,0.99981797,-4.466335645445136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Ca2CoNi(OF5)2_relaxed.cif,-2.864235,Li4Ca2CoNi(OF5)2,3.2,1.32664991614216
CrystalFlow-gen,formula_Li2YAs_relaxed.cif,0.99793243,-1.126755472697569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2YAs_relaxed.cif,-0.81458116,Li2YAs,6.5,0.8660254037844386
CrystalFlow-gen,formula_Li3VFe2F12_relaxed.cif,1.0001725,-0.052994386445718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3VFe2F12_relaxed.cif,-2.908063,Li3VFe2F12,2.9444444444444446,1.078693768830422
CrystalFlow-gen,formula_Li2VGa3O8_relaxed.cif,0.9993061,-0.3607076297255921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2VGa3O8_relaxed.cif,-2.053072,Li2VGa3O8,2.857142857142857,1.0594569267279519
CrystalFlow-gen,formula_LiSc2Nb_relaxed.cif,-0.00061354786,-2.269784941627628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSc2Nb_relaxed.cif,0.23303184,LiSc2Nb,8.0,0.0
CrystalFlow-gen,formula_Li3TiBeAl2O7_relaxed.cif,1.0001059,-2.020767675434911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3TiBeAl2O7_relaxed.cif,-2.9791903,Li3TiBeAl2O7,2.642857142857143,1.171515676204052
CrystalFlow-gen,formula_LiV2Se2Br3_relaxed.cif,0.99525464,-0.0889708463023907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiV2Se2Br3_relaxed.cif,-1.251955,LiV2Se2Br3,3.25,0.9682458365518543
CrystalFlow-gen,formula_Li2MnO2F_relaxed.cif,0.011587147,-0.4675690356556711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnO2F_relaxed.cif,-2.3830287,Li2MnO2F,3.1666666666666665,1.2133516482134197
CrystalFlow-gen,formula_Li4Mn2AsN_relaxed.cif,0.0007862188,-0.9745182726065822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn2AsN_relaxed.cif,-0.46390837,Li4Mn2AsN,2.25,2.165063509461097
CrystalFlow-gen,formula_Li4Nb2FeMoO12_relaxed.cif,1.0013254,-2.686988492435176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Nb2FeMoO12_relaxed.cif,-2.4197931,Li4Nb2FeMoO12,2.7,1.0535653752852738
CrystalFlow-gen,formula_Li2ThPb_relaxed.cif,-0.00038702786,-1.5640402562885138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ThPb_relaxed.cif,-0.24228999,Li2ThPb,8.0,0.0
CrystalFlow-gen,formula_LiCa2V3O11_relaxed.cif,0.99987197,-1.456232304436008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCa2V3O11_relaxed.cif,-2.5502393,LiCa2V3O11,2.2941176470588234,1.6365209109698302
CrystalFlow-gen,formula_Li2MnCo3(CuO5)2_relaxed.cif,0.001046434,-0.1370014517019014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnCo3(CuO5)2_relaxed.cif,-1.3568405,Li2MnCo3(CuO5)2,3.388888888888889,1.2969575033254168
CrystalFlow-gen,formula_LiY2Sc3S8_relaxed.cif,1.0008618,-0.4576214177975802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiY2Sc3S8_relaxed.cif,-2.216919,LiY2Sc3S8,3.9285714285714284,1.579524599106856
CrystalFlow-gen,formula_LiTiMnO4_relaxed.cif,0.99895096,-1.2835632782436244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTiMnO4_relaxed.cif,-2.6875296,LiTiMnO4,3.142857142857143,1.124858267715973
CrystalFlow-gen,formula_Li9Ge9S2_relaxed.cif,0.007419899,-1.0775101133792493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li9Ge9S2_relaxed.cif,-0.5032264,Li9Ge9S2,4.25,2.1880356487041066
CrystalFlow-gen,formula_LiPmThTc_relaxed.cif,0.00045551732,-9.649603073928385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPmThTc_relaxed.cif,0.026314303,LiPmThTc,8.0,0.0
CrystalFlow-gen,formula_Li3BeF8_relaxed.cif,1.0000702,-0.1667384662079599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3BeF8_relaxed.cif,-2.629034,Li3BeF8,2.0,1.0801234497346435
CrystalFlow-gen,formula_Li5Fe2O4F5_relaxed.cif,0.99988425,-1.9972373721166377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe2O4F5_relaxed.cif,-2.3929818,Li5Fe2O4F5,3.0,1.4142135623730951
CrystalFlow-gen,formula_Lu2Al5Co8SiB2_relaxed.cif,0.000103805214,-0.0319176736681851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu2Al5Co8SiB2_relaxed.cif,-0.5336962,Lu2Al5Co8SiB2,3.8333333333333335,1.9507833184532706
CrystalFlow-gen,formula_LiDy2Ir_relaxed.cif,-0.0005586073,-1.127801412325346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiDy2Ir_relaxed.cif,-0.5440939,LiDy2Ir,8.0,0.0
CrystalFlow-gen,formula_Li7Au2O7F2_relaxed.cif,0.9967122,-0.1143886900829746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7Au2O7F2_relaxed.cif,-1.7635703,Li7Au2O7F2,3.2777777777777777,1.1928283640879938
CrystalFlow-gen,formula_LiB2Sb2P2O11_relaxed.cif,0.9992299,-1.1389500192608557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiB2Sb2P2O11_relaxed.cif,-2.4660769,LiB2Sb2P2O11,1.9444444444444444,0.9702360664762767
CrystalFlow-gen,formula_Li8CuF7_relaxed.cif,0.9981656,-1.637521160204434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li8CuF7_relaxed.cif,-2.7287898,Li8CuF7,4.5,1.0
CrystalFlow-gen,formula_Li4WO6F_relaxed.cif,0.9983654,-0.4141502372558816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4WO6F_relaxed.cif,-2.0351894,Li4WO6F,2.1666666666666665,1.0671873729054748
CrystalFlow-gen,formula_LiI_relaxed.cif,0.9984869,-0.2056236871228454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiI_relaxed.cif,-1.185989,LiI,3.55,0.7399324293474372
CrystalFlow-gen,formula_Li5Co(NiO4)2_relaxed.cif,0.00018012524,-0.5180185321675488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Co(NiO4)2_relaxed.cif,-1.5210901,Li5Co(NiO4)2,3.9375,1.6381678027601445
CrystalFlow-gen,formula_Li4Mn3Ni2O11_relaxed.cif,0.0009932108,-0.2297648458503703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn3Ni2O11_relaxed.cif,-1.6147572,Li4Mn3Ni2O11,3.55,1.16081867662439
CrystalFlow-gen,formula_LiMgTiCo(BO3)3_relaxed.cif,0.9996363,-0.6427998785112697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgTiCo(BO3)3_relaxed.cif,-2.7525952,LiMgTiCo(BO3)3,2.1875,1.3331705629813464
CrystalFlow-gen,formula_Li2Tm3CuGe4_relaxed.cif,-0.0002193749,-0.061052197816845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Tm3CuGe4_relaxed.cif,-0.64524657,Li2Tm3CuGe4,5.2,1.3266499161421599
CrystalFlow-gen,formula_Li5Mn4Fe2O9_relaxed.cif,0.9983877,-0.1352681486560002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn4Fe2O9_relaxed.cif,-1.9079825,Li5Mn4Fe2O9,4.05,0.5894913061275798
CrystalFlow-gen,formula_Li4MnV5O10_relaxed.cif,0.9978775,-0.1976482418311056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MnV5O10_relaxed.cif,-2.2595212,Li4MnV5O10,3.55,0.8046738469715541
CrystalFlow-gen,formula_Li5ScV4O10_relaxed.cif,0.9990202,-0.2083014538380762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5ScV4O10_relaxed.cif,-2.518665,Li5ScV4O10,3.65,0.852936105461599
CrystalFlow-gen,formula_Li7B2O5_relaxed.cif,0.997275,-0.0957839533183003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7B2O5_relaxed.cif,-2.1267805,Li7B2O5,2.142857142857143,1.3014905113063284
CrystalFlow-gen,formula_Li3Mn5HgO9_relaxed.cif,0.0012475699,-0.5070467191796703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn5HgO9_relaxed.cif,-1.864622,Li3Mn5HgO9,3.388888888888889,0.8258927081843616
CrystalFlow-gen,formula_LiTlCdHgCl6_relaxed.cif,0.9984902,-0.4179271449370115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTlCdHgCl6_relaxed.cif,-1.4052322,LiTlCdHgCl6,2.5,1.284523257866513
CrystalFlow-gen,formula_LiAg_relaxed.cif,-0.0017060563,-1.0781530414428965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAg_relaxed.cif,-0.22453651,LiAg,8.0,0.0
CrystalFlow-gen,formula_Li3Cu3SbO9_relaxed.cif,0.0040046982,-0.0534458648619866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cu3SbO9_relaxed.cif,-1.4292977,Li3Cu3SbO9,3.1875,1.2358574958303243
CrystalFlow-gen,formula_LiTiMnAu_relaxed.cif,-0.00081546605,-1.6205498521491174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTiMnAu_relaxed.cif,-0.21358162,LiTiMnAu,8.0,0.0
CrystalFlow-gen,formula_Li3Gd2Zr2TcO12_relaxed.cif,1.0003604,-0.0824932387742592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Gd2Zr2TcO12_relaxed.cif,-2.9720209,Li3Gd2Zr2TcO12,2.85,1.3143439428094916
CrystalFlow-gen,formula_LiCe2ZnGe2_relaxed.cif,-0.0013793409,-0.1191820922697122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCe2ZnGe2_relaxed.cif,-0.51952624,LiCe2ZnGe2,4.0,1.632993161855452
CrystalFlow-gen,formula_Li3P2H2O9_relaxed.cif,0.9997901,-2.4627552361906915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3P2H2O9_relaxed.cif,-2.1198566,Li3P2H2O9,1.6875,1.1021995055342748
CrystalFlow-gen,formula_Li3Cu(BiO3)3_relaxed.cif,0.0028259233,-0.1237366278305315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cu(BiO3)3_relaxed.cif,-1.5841721,Li3Cu(BiO3)3,2.6875,1.3564084008881692
CrystalFlow-gen,formula_LiPm2In_relaxed.cif,-0.0013402626,-1.253387977428911e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPm2In_relaxed.cif,-0.23805562,LiPm2In,8.0,0.0
CrystalFlow-gen,formula_LiTm2Pb_relaxed.cif,-0.0012890436,-0.2595476986829975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTm2Pb_relaxed.cif,-0.31150144,LiTm2Pb,12.0,0.0
CrystalFlow-gen,formula_Li2V5O9F2_relaxed.cif,0.99905825,-22.624336440916416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V5O9F2_relaxed.cif,-2.405649,Li2V5O9F2,3.1666666666666665,1.536590742882148
CrystalFlow-gen,formula_Li6Mn3O4F7_relaxed.cif,0.9991021,-0.1284386982842718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Mn3O4F7_relaxed.cif,-2.6436906,Li6Mn3O4F7,3.05,0.804673846971554
CrystalFlow-gen,formula_Li7NbO6_relaxed.cif,0.9989636,-0.3984228167475575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7NbO6_relaxed.cif,-2.4384258,Li7NbO6,4.142857142857143,0.9147320339189784
CrystalFlow-gen,formula_Li5Fe2N2O3_relaxed.cif,0.9975246,-0.9379428008724756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe2N2O3_relaxed.cif,-1.2582711,Li5Fe2N2O3,2.75,1.2332207155790618
CrystalFlow-gen,formula_Li3Mn2(CO4)3_relaxed.cif,1.0006201,-0.3410414421629482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn2(CO4)3_relaxed.cif,-1.8484101,Li3Mn2(CO4)3,1.9,1.2206555615733703
CrystalFlow-gen,formula_Li3Fe2Co2O9_relaxed.cif,0.99753094,-0.1480467995283661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe2Co2O9_relaxed.cif,-1.594123,Li3Fe2Co2O9,3.3125,1.6092991486979666
CrystalFlow-gen,formula_LiMnAl2Tl2O8_relaxed.cif,0.99959946,-0.1230105331944058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMnAl2Tl2O8_relaxed.cif,-1.972653,LiMnAl2Tl2O8,2.5,1.0522085616183026
CrystalFlow-gen,formula_Li4Si4PN7_relaxed.cif,0.99893284,-1.3551377691688875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Si4PN7_relaxed.cif,-1.0651594,Li4Si4PN7,2.625,0.7806247497997998
CrystalFlow-gen,formula_Li2Fe4(OF)5_relaxed.cif,0.99988794,-1.750329237628521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Fe4(OF)5_relaxed.cif,-2.2176924,Li2Fe4(OF)5,3.125,0.8569568250501305
CrystalFlow-gen,formula_LiCa2Au3_relaxed.cif,-0.0019792914,-0.3138770145987408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCa2Au3_relaxed.cif,-0.70450246,LiCa2Au3,6.666666666666667,1.8856180831641267
CrystalFlow-gen,formula_Li5Mo3O8_relaxed.cif,0.99895525,-0.2671000158008447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mo3O8_relaxed.cif,-2.1410108,Li5Mo3O8,3.3125,1.4017288432503627
CrystalFlow-gen,formula_LiDyTl2_relaxed.cif,-0.0011526868,-9.408638616196957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiDyTl2_relaxed.cif,-0.3138467,LiDyTl2,8.0,0.0
CrystalFlow-gen,formula_Li3Fe3(OF5)2_relaxed.cif,1.0005888,-0.5250218202691082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe3(OF5)2_relaxed.cif,-2.5601163,Li3Fe3(OF5)2,3.1666666666666665,1.3844373104863459
CrystalFlow-gen,formula_LiH3O2_relaxed.cif,1.0006491,-1.173814059783689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiH3O2_relaxed.cif,-1.586798,LiH3O2,1.6666666666666667,1.1055415967851332
CrystalFlow-gen,formula_LiAlP2F11_relaxed.cif,1.0030972,-2.460732353716484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAlP2F11_relaxed.cif,-3.0162683,LiAlP2F11,1.8,1.2220201853215575
CrystalFlow-gen,formula_LiTmSe2_relaxed.cif,0.99795854,-0.2324213748609356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTmSe2_relaxed.cif,-1.8128488,LiTmSe2,5.0,0.0
CrystalFlow-gen,formula_Li3Fe2Co(OF)3_relaxed.cif,0.9983405,-1.7196544322565863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe2Co(OF)3_relaxed.cif,-2.1647794,Li3Fe2Co(OF)3,3.3333333333333335,1.178511301977579
CrystalFlow-gen,formula_Li4U3H4O9_relaxed.cif,0.99865365,-1.0459753488926289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4U3H4O9_relaxed.cif,-2.3961368,Li4U3H4O9,2.15,1.3518505834595773
CrystalFlow-gen,formula_Li3Ag2Sn2S5_relaxed.cif,1.0008894,-0.9470831553375276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ag2Sn2S5_relaxed.cif,-0.8941835,Li3Ag2Sn2S5,3.25,0.82915619758885
CrystalFlow-gen,formula_Li3Cr4O7F2_relaxed.cif,0.99954855,-0.3276058324186164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cr4O7F2_relaxed.cif,-2.218805,Li3Cr4O7F2,2.9375,1.3905372163304368
CrystalFlow-gen,formula_LiNi2Sn_relaxed.cif,0.0016584992,-1.271715020431945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNi2Sn_relaxed.cif,-0.2596395,LiNi2Sn,12.0,0.0
CrystalFlow-gen,formula_Li2MnPO6_relaxed.cif,0.9991741,-0.2206758993709179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnPO6_relaxed.cif,-2.0861804,Li2MnPO6,2.0,1.2649110640673518
CrystalFlow-gen,formula_Li5Mn(TeO5)2_relaxed.cif,0.99883616,-0.7766865896177816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn(TeO5)2_relaxed.cif,-1.7253146,Li5Mn(TeO5)2,2.5,0.9574271077563381
CrystalFlow-gen,formula_LiAl3_relaxed.cif,-0.0015343428,-2.005000384195153e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAl3_relaxed.cif,-0.12655625,LiAl3,12.0,0.0
CrystalFlow-gen,formula_LiAg3_relaxed.cif,-0.0017908625,-7.356557415822418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAg3_relaxed.cif,-0.11653754,LiAg3,12.0,0.0
CrystalFlow-gen,formula_Li4H2(SeO3)3_relaxed.cif,1.000112,-1.3631126153488575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4H2(SeO3)3_relaxed.cif,-1.6899341,Li4H2(SeO3)3,1.8888888888888888,1.0999438818457405
CrystalFlow-gen,formula_Li4Cu2O7_relaxed.cif,0.00041783229,-0.1214278713416054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Cu2O7_relaxed.cif,-1.4502679,Li4Cu2O7,3.1538461538461537,1.2917581249035897
CrystalFlow-gen,formula_LiLa2Eu2C4O11_relaxed.cif,0.9833728,-2.561235009312491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLa2Eu2C4O11_relaxed.cif,-2.6570659,LiLa2Eu2C4O11,1.85,1.0136567466356647
CrystalFlow-gen,formula_LiCdAgO3_relaxed.cif,0.995401,-0.287284533058501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCdAgO3_relaxed.cif,-1.0693527,LiCdAgO3,2.6666666666666665,1.3743685418725535
CrystalFlow-gen,formula_LiY3MnFe2SbO12_relaxed.cif,1.0009933,-0.7336735582784347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiY3MnFe2SbO12_relaxed.cif,-2.649222,LiY3MnFe2SbO12,2.75,1.5124483462254175
CrystalFlow-gen,formula_Li2Ga3Ge7_relaxed.cif,-0.0008590296,-0.5477442563485823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Ga3Ge7_relaxed.cif,-0.062068343,Li2Ga3Ge7,5.0,1.0801234497346435
CrystalFlow-gen,formula_Li9PdO6_relaxed.cif,0.9988345,-1.616226718426712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li9PdO6_relaxed.cif,-1.896579,Li9PdO6,3.8125,1.2854352375751958
CrystalFlow-gen,formula_Li4Ga11N_relaxed.cif,-0.002337534,-0.0307185274752927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Ga11N_relaxed.cif,-0.3039797,Li4Ga11N,4.9375,2.8824631394000515
CrystalFlow-gen,formula_LiNdCdAu_relaxed.cif,-0.0021612868,-0.0396928950020312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNdCdAu_relaxed.cif,-0.5349784,LiNdCdAu,6.0,1.8708286933869707
CrystalFlow-gen,formula_Li3S3N2_relaxed.cif,0.99950004,-0.9489781931604956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3S3N2_relaxed.cif,-0.9336493,Li3S3N2,2.0,1.3228756555322954
CrystalFlow-gen,formula_Li2Ni2O3_relaxed.cif,-0.0016599894,-0.6585542119722463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Ni2O3_relaxed.cif,-1.3186278,Li2Ni2O3,4.428571428571429,1.761261143705422
CrystalFlow-gen,formula_Li5CrCu2(NF3)2_relaxed.cif,0.99933314,-0.3213279698600391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5CrCu2(NF3)2_relaxed.cif,-2.1065352,Li5CrCu2(NF3)2,2.75,0.5590169943749475
CrystalFlow-gen,formula_Li2TiCdH3CO8_relaxed.cif,0.9986979,-2.4789082669054223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TiCdH3CO8_relaxed.cif,-2.0333433,Li2TiCdH3CO8,1.8125,1.4238482187368147
CrystalFlow-gen,formula_LiHf2Al3_relaxed.cif,-0.00043953583,-5.6800548408862144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHf2Al3_relaxed.cif,-0.28111875,LiHf2Al3,11.166666666666666,1.2133516482134197
CrystalFlow-gen,formula_LiPtO2_relaxed.cif,-0.004503049,-3.162466677201388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPtO2_relaxed.cif,-1.3971047,LiPtO2,4.0,0.0
CrystalFlow-gen,formula_LiLu2Cu(SiO3)4_relaxed.cif,0.9992887,-0.3077592031321514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLu2Cu(SiO3)4_relaxed.cif,-3.1133513,LiLu2Cu(SiO3)4,2.25,1.2599603168354152
CrystalFlow-gen,formula_LiMn2O4_relaxed.cif,0.9987569,-0.0277127677556209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn2O4_relaxed.cif,-1.7605374,LiMn2O4,3.142857142857143,1.1866605518454392
CrystalFlow-gen,formula_Li5Fe2N3ClO4F_relaxed.cif,0.99362755,-0.1930857137532352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Fe2N3ClO4F_relaxed.cif,-1.5230001,Li5Fe2N3ClO4F,2.8125,1.0135796712641785
CrystalFlow-gen,formula_Li3Mn3PO8F_relaxed.cif,1.0006719,-0.2807950553051324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3PO8F_relaxed.cif,-2.3534489,Li3Mn3PO8F,2.875,1.2686114456365274
CrystalFlow-gen,formula_LiMgPd_relaxed.cif,-0.0010855421,-6.352025331568446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgPd_relaxed.cif,-0.5351267,LiMgPd,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_LiGd2Pt_relaxed.cif,-0.0011533275,-7.585959101323509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGd2Pt_relaxed.cif,-0.6764635,LiGd2Pt,8.0,0.0
CrystalFlow-gen,formula_LiAu2C_relaxed.cif,-0.001356706,-0.043052026034128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAu2C_relaxed.cif,0.689718,LiAu2C,2.5,1.5
CrystalFlow-gen,formula_LiCo2O5_relaxed.cif,1.0013995,-0.2923176940505501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCo2O5_relaxed.cif,-1.1438464,LiCo2O5,2.5,1.224744871391589
CrystalFlow-gen,formula_Li2TlHg_relaxed.cif,-0.0019936264,-1.1452118400230373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TlHg_relaxed.cif,-0.28947106,Li2TlHg,8.0,0.0
CrystalFlow-gen,formula_LiBePd2_relaxed.cif,-0.00077488646,-1.5334811795022377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBePd2_relaxed.cif,-0.5267615,LiBePd2,8.0,0.0
CrystalFlow-gen,formula_LiHg_relaxed.cif,-0.0022904724,-1.00755162838048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHg_relaxed.cif,-0.3461058,LiHg,8.0,0.0
CrystalFlow-gen,formula_LiNi4H2O7_relaxed.cif,-0.00029790774,-0.0592428155263021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNi4H2O7_relaxed.cif,-0.9332895,LiNi4H2O7,2.857142857142857,1.4568627181693672
CrystalFlow-gen,formula_Li4V2Cr2O9_relaxed.cif,0.9987551,-1.1296627824842025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4V2Cr2O9_relaxed.cif,-2.329864,Li4V2Cr2O9,3.2941176470588234,1.4043925160368615
CrystalFlow-gen,formula_Li4MgSi2S7_relaxed.cif,0.9999348,-0.3152797065465814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MgSi2S7_relaxed.cif,-1.3660572,Li4MgSi2S7,2.642857142857143,1.540275618060559
CrystalFlow-gen,formula_Li5Mn3(CoO5)2_relaxed.cif,0.9998735,-0.1258815367559675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn3(CoO5)2_relaxed.cif,-1.8685014,Li5Mn3(CoO5)2,3.7,1.004987562112089
CrystalFlow-gen,formula_Li4Mn3O2F5_relaxed.cif,1.0001217,-0.8139692691707435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn3O2F5_relaxed.cif,-2.5843372,Li4Mn3O2F5,3.2857142857142856,1.2777531299998797
CrystalFlow-gen,formula_LiCr7O12_relaxed.cif,0.99958646,-0.070418430526291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCr7O12_relaxed.cif,-2.2010694,LiCr7O12,3.9,1.2609520212918492
CrystalFlow-gen,formula_LiCe3(SnO3)4_relaxed.cif,1.0006766,-0.0669657052787209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCe3(SnO3)4_relaxed.cif,-2.70207,LiCe3(SnO3)4,3.05,1.3955285736952863
CrystalFlow-gen,formula_LiY2Ir_relaxed.cif,-0.0010321029,-8.065634199200811e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiY2Ir_relaxed.cif,-0.5339998,LiY2Ir,8.0,0.0
CrystalFlow-gen,formula_LiNi2O_relaxed.cif,-0.00081618875,-0.8880850191842375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNi2O_relaxed.cif,-0.60030746,LiNi2O,5.25,2.48746859276655
CrystalFlow-gen,formula_Li4Mn3AgO8_relaxed.cif,0.99699545,-0.1608105648330536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn3AgO8_relaxed.cif,-1.8405455,Li4Mn3AgO8,3.5625,0.9333240326917549
CrystalFlow-gen,formula_Li4MnV3O8_relaxed.cif,1.0000224,-2.9004281084273624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4MnV3O8_relaxed.cif,-2.3679943,Li4MnV3O8,4.625,1.2686114456365274
CrystalFlow-gen,formula_LiMgMoWO8_relaxed.cif,0.99982464,-1.2112053246384848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMgMoWO8_relaxed.cif,-2.2188601,LiMgMoWO8,2.4166666666666665,1.2555432644432805
CrystalFlow-gen,formula_LiPdO2_relaxed.cif,-0.0033834763,-1.840877119391044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPdO2_relaxed.cif,-1.3294306,LiPdO2,6.0,0.0
CrystalFlow-gen,formula_Li6Mn3F11_relaxed.cif,1.0004425,-0.1003067540565366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Mn3F11_relaxed.cif,-2.9918787,Li6Mn3F11,3.15,1.3143439428094914
CrystalFlow-gen,formula_Li4Bi3O4F9_relaxed.cif,1.000396,-0.7544235980433077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Bi3O4F9_relaxed.cif,-2.4616802,Li4Bi3O4F9,2.1,1.1357816691600549
CrystalFlow-gen,formula_LiBe2Au_relaxed.cif,-0.002522476,-1.7390436597532484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBe2Au_relaxed.cif,-0.2294373,LiBe2Au,8.0,0.0
CrystalFlow-gen,formula_Li3Fe3OF9_relaxed.cif,1.0011249,-0.1694357037120923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe3OF9_relaxed.cif,-2.772537,Li3Fe3OF9,3.3125,1.1021995055342748
CrystalFlow-gen,formula_LiMn2H6O7_relaxed.cif,0.999452,-0.3952146799281455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn2H6O7_relaxed.cif,-1.609804,LiMn2H6O7,1.75,1.25
CrystalFlow-gen,formula_Li2Ni2BiP2O11_relaxed.cif,0.9989445,-0.1149042554972696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Ni2BiP2O11_relaxed.cif,-1.8539819,Li2Ni2BiP2O11,2.0555555555555554,1.0258991840344105
CrystalFlow-gen,formula_Li6TiFeOF11_relaxed.cif,0.9996649,-1.899167148707204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6TiFeOF11_relaxed.cif,-3.1269138,Li6TiFeOF11,2.95,1.16081867662439
CrystalFlow-gen,formula_LiB3(O3F)2_relaxed.cif,0.9998976,-1.2681889352754587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiB3(O3F)2_relaxed.cif,-2.226984,LiB3(O3F)2,2.1666666666666665,0.8975274678557507
CrystalFlow-gen,formula_LiLuInSb_relaxed.cif,-0.001198832,-0.0560478977441391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLuInSb_relaxed.cif,-0.6030993,LiLuInSb,8.0,4.0
CrystalFlow-gen,formula_Li3Pr2As_relaxed.cif,-0.0018340647,-0.1686135936854113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Pr2As_relaxed.cif,-0.5231601,Li3Pr2As,6.166666666666667,1.8633899812498247
CrystalFlow-gen,formula_Li2VO3_relaxed.cif,0.99927366,-0.7236040677383819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2VO3_relaxed.cif,-2.414583,Li2VO3,3.0,1.3333333333333333
CrystalFlow-gen,formula_Li2InAu_relaxed.cif,-0.002808541,-0.227850894321576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2InAu_relaxed.cif,-0.4505228,Li2InAu,8.0,0.0
CrystalFlow-gen,formula_Li5P3HO11_relaxed.cif,1.0001925,-0.4038192191649309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5P3HO11_relaxed.cif,-2.456631,Li5P3HO11,2.2,1.1224972160321824
CrystalFlow-gen,formula_Li2V2FeCo(NiO6)2_relaxed.cif,1.0005137,-0.8208358669657158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V2FeCo(NiO6)2_relaxed.cif,-1.6943359,Li2V2FeCo(NiO6)2,3.0,1.8973665961010275
CrystalFlow-gen,formula_LiMnTe3_relaxed.cif,0.002231408,-1.1397178148581364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMnTe3_relaxed.cif,-0.52455014,LiMnTe3,4.0,1.0954451150103321
CrystalFlow-gen,formula_Li3TiO3_relaxed.cif,-3.7662685e-05,-0.8805940991098887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3TiO3_relaxed.cif,-2.583123,Li3TiO3,4.0,1.5118578920369088
CrystalFlow-gen,formula_Lu11Pb(WC)2_relaxed.cif,-0.0006940961,-0.0232461375176098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu11Pb(WC)2_relaxed.cif,-0.18982789,Lu11Pb(WC)2,3.125,1.4947825928876748
CrystalFlow-gen,formula_LiTl2Cu2F9_relaxed.cif,1.0003424,-0.1068174162853057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTl2Cu2F9_relaxed.cif,-2.1207898,LiTl2Cu2F9,2.357142857142857,1.3420210162897097
CrystalFlow-gen,formula_Li3Mn4O2F5_relaxed.cif,0.9968456,-2.806558628376238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn4O2F5_relaxed.cif,-2.498659,Li3Mn4O2F5,3.642857142857143,1.7971065179155892
CrystalFlow-gen,formula_LiCu2F6_relaxed.cif,0.00080901757,-0.0648211642475123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCu2F6_relaxed.cif,-2.0581043,LiCu2F6,2.5555555555555554,1.0657403385139377
CrystalFlow-gen,formula_Li7MgF10_relaxed.cif,0.9993875,-0.114620531005883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7MgF10_relaxed.cif,-3.1257422,Li7MgF10,3.611111111111111,0.8906233078822999
CrystalFlow-gen,formula_LiSn3(OF2)3_relaxed.cif,1.0006015,-7.077520525718436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSn3(OF2)3_relaxed.cif,-2.5310528,LiSn3(OF2)3,2.923076923076923,1.4915938022819473
CrystalFlow-gen,formula_Li5Mn2O2F9_relaxed.cif,0.999709,-0.3102946195871573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Mn2O2F9_relaxed.cif,-2.6909668,Li5Mn2O2F9,2.611111111111111,0.8258927081843614
CrystalFlow-gen,formula_Li7Sb(PI)4_relaxed.cif,0.9976469,-0.0442910093275732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7Sb(PI)4_relaxed.cif,-0.85947347,Li7Sb(PI)4,2.875,1.5761900266148114
CrystalFlow-gen,formula_Li4Co3O8_relaxed.cif,-0.000106517226,-0.0966715734501874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Co3O8_relaxed.cif,-1.5894535,Li4Co3O8,3.8666666666666667,1.024152766382481
CrystalFlow-gen,formula_Li3B2HO4_relaxed.cif,0.99854267,-0.8787400793252091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3B2HO4_relaxed.cif,-2.2840927,Li3B2HO4,2.05,1.0712142642814273
CrystalFlow-gen,formula_LiEu3Hg2_relaxed.cif,-0.0009143017,-0.01713675594014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEu3Hg2_relaxed.cif,-0.43724617,LiEu3Hg2,4.5,2.0615528128088303
CrystalFlow-gen,formula_Li3Os_relaxed.cif,-0.0022178926,-1.1126788638707683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Os_relaxed.cif,0.4736702,Li3Os,12.0,0.0
CrystalFlow-gen,formula_Li2SnRh_relaxed.cif,-0.00053532794,-8.356263533113034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SnRh_relaxed.cif,-0.4865769,Li2SnRh,8.0,0.0
CrystalFlow-gen,formula_LiSn2P3_relaxed.cif,0.0018802062,-0.7316680304490835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSn2P3_relaxed.cif,-0.17776224,LiSn2P3,2.3333333333333335,0.9428090415820634
CrystalFlow-gen,formula_Li2GdLu6O11_relaxed.cif,0.9995512,-0.8857740501248321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2GdLu6O11_relaxed.cif,-3.687981,Li2GdLu6O11,3.45,1.499166435056495
CrystalFlow-gen,formula_Li6Mn2O3F7_relaxed.cif,0.99943995,-1.1263305184396522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Mn2O3F7_relaxed.cif,-2.6862085,Li6Mn2O3F7,3.2777777777777777,0.8695819912499182
CrystalFlow-gen,formula_LiMnGeO3_relaxed.cif,0.99946356,-0.14545810188437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMnGeO3_relaxed.cif,-2.0144503,LiMnGeO3,2.6666666666666665,1.1547005383792515
CrystalFlow-gen,formula_LiLa2GeRu2N3_relaxed.cif,0.0040229857,-0.0127349030098496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLa2GeRu2N3_relaxed.cif,-0.75461936,LiLa2GeRu2N3,1.9444444444444444,0.8480187512485415
CrystalFlow-gen,formula_LiEr2Os_relaxed.cif,-0.0006214082,-1.09271837762816e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEr2Os_relaxed.cif,-0.24004713,LiEr2Os,8.0,0.0
CrystalFlow-gen,formula_Li2FeBr6_relaxed.cif,0.9960369,-0.078329778547781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2FeBr6_relaxed.cif,-1.2890155,Li2FeBr6,2.0,1.0540925533894598
CrystalFlow-gen,formula_Li5F7_relaxed.cif,0.9987451,-0.4172729418112232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5F7_relaxed.cif,-2.67991,Li5F7,3.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_Li2ZnHg_relaxed.cif,-0.0038154647,-9.073592179574816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ZnHg_relaxed.cif,-0.26477697,Li2ZnHg,8.0,0.0
CrystalFlow-gen,formula_Li5Co2F11_relaxed.cif,1.0001646,-0.0910082170683579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Co2F11_relaxed.cif,-2.6927428,Li5Co2F11,2.6666666666666665,1.2018504251546631
CrystalFlow-gen,formula_LiTb5Te3_relaxed.cif,-0.0022283867,-0.0188895824678188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTb5Te3_relaxed.cif,-0.9981556,LiTb5Te3,5.0,1.8856180831641267
CrystalFlow-gen,formula_Li3V3BiO7F2_relaxed.cif,1.0000855,-0.6484812847970479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V3BiO7F2_relaxed.cif,-2.4956973,Li3V3BiO7F2,3.5625,1.3213984069916234
CrystalFlow-gen,formula_LiFe2O3_relaxed.cif,0.998279,-0.6868564322361329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiFe2O3_relaxed.cif,-1.8115593,LiFe2O3,4.166666666666667,1.4043582955293932
CrystalFlow-gen,formula_Li2PH6_relaxed.cif,0.9989748,-6.03292239833106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2PH6_relaxed.cif,-0.34959927,Li2PH6,2.6666666666666665,2.3570226039551585
CrystalFlow-gen,formula_Li2InTe3_relaxed.cif,0.99696445,-1.3801151802121088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2InTe3_relaxed.cif,-0.741066,Li2InTe3,4.666666666666667,0.4714045207910317
CrystalFlow-gen,formula_LiNbH2CCl2_relaxed.cif,1.0003166,-1.7925702691667025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNbH2CCl2_relaxed.cif,-0.9539875,LiNbH2CCl2,1.7142857142857142,0.880630571852711
CrystalFlow-gen,formula_LiPm2Cd_relaxed.cif,-0.0017195791,-2.2796482980228745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPm2Cd_relaxed.cif,-0.11463219,LiPm2Cd,8.0,0.0
CrystalFlow-gen,formula_Lu2AlZn3_relaxed.cif,-0.0004467219,-7.472866884361802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu2AlZn3_relaxed.cif,-0.41057554,Lu2AlZn3,6.0,4.242640687119285
CrystalFlow-gen,formula_LiMo3(PO6)2_relaxed.cif,0.9976517,-0.8331939488221438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMo3(PO6)2_relaxed.cif,-2.113392,LiMo3(PO6)2,1.7777777777777777,1.0304020550550783
CrystalFlow-gen,formula_LiMn3O4_relaxed.cif,-0.0009232387,-0.0485097471916267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn3O4_relaxed.cif,-1.9850655,LiMn3O4,4.875,1.2686114456365274
CrystalFlow-gen,formula_Li6In(GeP2)3_relaxed.cif,0.9973546,-0.0585256530109265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6In(GeP2)3_relaxed.cif,-0.37843186,Li6In(GeP2)3,2.75,0.9013878188659973
CrystalFlow-gen,formula_Li2NiSn_relaxed.cif,-0.00029768422,-1.6623519752083884e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2NiSn_relaxed.cif,-0.34841543,Li2NiSn,8.0,0.0
CrystalFlow-gen,formula_Li3Cu4F9_relaxed.cif,0.0012233332,-0.0525460753792492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cu4F9_relaxed.cif,-2.1990118,Li3Cu4F9,3.0,0.7905694150420949
CrystalFlow-gen,formula_Li4FeSb2O13_relaxed.cif,0.99976134,-0.684659994003212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4FeSb2O13_relaxed.cif,-1.4630449,Li4FeSb2O13,2.35,1.1079259903080168
CrystalFlow-gen,formula_Li5V2OF12_relaxed.cif,1.0001448,-0.325216091084347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5V2OF12_relaxed.cif,-3.0342133,Li5V2OF12,2.85,1.4585952145814822
CrystalFlow-gen,formula_LiSm3_relaxed.cif,-0.00068986416,-0.0949821556612738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSm3_relaxed.cif,0.11674464,LiSm3,7.0,1.0
CrystalFlow-gen,formula_Li3Co3(OF4)2_relaxed.cif,0.99988234,-0.1199555251047124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Co3(OF4)2_relaxed.cif,-2.306168,Li3Co3(OF4)2,2.625,0.9921567416492215
CrystalFlow-gen,formula_Lu11Co4Pb3_relaxed.cif,-0.0007890463,-6.417466950202336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu11Co4Pb3_relaxed.cif,-0.36354145,Lu11Co4Pb3,3.111111111111111,2.3306863292670035
CrystalFlow-gen,formula_Li4Mn3OF10_relaxed.cif,1.0000069,-2.5356422121322604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn3OF10_relaxed.cif,-2.8441768,Li4Mn3OF10,3.111111111111111,0.9938079899999066
CrystalFlow-gen,formula_LiNdEu2O3_relaxed.cif,-0.0021554865,-0.5735667157607662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNdEu2O3_relaxed.cif,-2.7543426,LiNdEu2O3,2.7142857142857144,1.4846149779161806
CrystalFlow-gen,formula_LiSe_relaxed.cif,-0.0019553155,-1.532330430576295e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSe_relaxed.cif,-0.8152604,LiSe,8.0,0.0
CrystalFlow-gen,formula_LiNi2F7_relaxed.cif,0.999547,-1.3057854631472818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNi2F7_relaxed.cif,-1.9950923,LiNi2F7,2.6,0.9165151389911679
CrystalFlow-gen,formula_Li6MnVCoO7_relaxed.cif,0.9961666,-1.1387682398231618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6MnVCoO7_relaxed.cif,-2.052986,Li6MnVCoO7,4.0,1.118033988749895
CrystalFlow-gen,formula_Li3Cr2ReSbClO10_relaxed.cif,0.99808145,-0.3650022862661354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Cr2ReSbClO10_relaxed.cif,-1.8865935,Li3Cr2ReSbClO10,2.3333333333333335,1.2018504251546631
CrystalFlow-gen,formula_Li3Fe2F7_relaxed.cif,1.0015211,-0.691441701791649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe2F7_relaxed.cif,-2.9118032,Li3Fe2F7,3.6666666666666665,1.4337208778404378
CrystalFlow-gen,formula_LiAg(BiO2)2_relaxed.cif,0.9964417,-0.9039068534820404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAg(BiO2)2_relaxed.cif,-1.4261756,LiAg(BiO2)2,2.625,0.8569568250501305
CrystalFlow-gen,formula_LiLa(ZnP)2_relaxed.cif,0.9979596,-0.0911612913291698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLa(ZnP)2_relaxed.cif,-0.79058385,LiLa(ZnP)2,4.5,1.8027756377319946
CrystalFlow-gen,formula_Li2CuO2_relaxed.cif,-0.0019006655,-2.569276537057987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2CuO2_relaxed.cif,-1.5714035,Li2CuO2,4.0,1.0954451150103321
CrystalFlow-gen,formula_Li4(FeO3)3_relaxed.cif,0.99695885,-0.0884974908639536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4(FeO3)3_relaxed.cif,-1.743155,Li4(FeO3)3,3.6875,1.529654781315052
CrystalFlow-gen,formula_LiY2In_relaxed.cif,-0.0015673153,-1.18087936036943e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiY2In_relaxed.cif,-0.26205444,LiY2In,8.0,0.0
CrystalFlow-gen,formula_LiRh2Pb_relaxed.cif,3.2804906e-05,-1.4395134730304806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiRh2Pb_relaxed.cif,-0.22389713,LiRh2Pb,8.0,0.0
CrystalFlow-gen,formula_Li5V3O12_relaxed.cif,0.9990965,-0.3747455529655272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5V3O12_relaxed.cif,-2.1031017,Li5V3O12,2.05,1.16081867662439
CrystalFlow-gen,formula_Li2V3F9_relaxed.cif,1.0015993,-0.1941972305614776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V3F9_relaxed.cif,-3.104953,Li2V3F9,3.4285714285714284,1.5452362609131383
CrystalFlow-gen,formula_LiCaAu(SO3)3_relaxed.cif,0.9994769,-0.3356874069307673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCaAu(SO3)3_relaxed.cif,-1.9754151,LiCaAu(SO3)3,2.0,1.505545305418162
CrystalFlow-gen,formula_Li3Sn4Se13_relaxed.cif,0.998006,-0.0359454542381817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Sn4Se13_relaxed.cif,-0.7870755,Li3Sn4Se13,2.7,1.2688577540449522
CrystalFlow-gen,formula_Li3PrO2_relaxed.cif,-0.0016435683,-1.460739106182223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3PrO2_relaxed.cif,-2.042586,Li3PrO2,2.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_LiGaNO_relaxed.cif,0.996171,-0.2246685121689509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGaNO_relaxed.cif,-1.4542984,LiGaNO,3.5,0.5
CrystalFlow-gen,formula_Li3V3(SiO4)2_relaxed.cif,0.99931526,-0.249933660570566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V3(SiO4)2_relaxed.cif,-2.3548863,Li3V3(SiO4)2,2.1875,1.1301963325015703
CrystalFlow-gen,formula_LiSmSiGeO6_relaxed.cif,0.99992156,-0.6285561394992152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSmSiGeO6_relaxed.cif,-2.9221547,LiSmSiGeO6,2.3,1.5842979517754858
CrystalFlow-gen,formula_Li3Mn2O5_relaxed.cif,0.037235457,-0.7466105555657854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn2O5_relaxed.cif,-2.074989,Li3Mn2O5,4.1,1.2206555615733703
CrystalFlow-gen,formula_LiEr5Ir6_relaxed.cif,-0.0007818788,-0.3743492067238896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiEr5Ir6_relaxed.cif,-0.83016455,LiEr5Ir6,5.5,2.140872096444188
CrystalFlow-gen,formula_Li3YTe3Se_relaxed.cif,1.0005333,-0.0958103826789567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3YTe3Se_relaxed.cif,-1.2142757,Li3YTe3Se,5.0,1.118033988749895
CrystalFlow-gen,formula_Li3Fe(NiO2)4_relaxed.cif,0.00126867,-1.9904362166212305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe(NiO2)4_relaxed.cif,-1.450407,Li3Fe(NiO2)4,5.5,0.7905694150420949
CrystalFlow-gen,formula_Li3V2CrFeO9_relaxed.cif,0.9986012,-0.4124793487810799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V2CrFeO9_relaxed.cif,-2.0238228,Li3V2CrFeO9,2.5,1.224744871391589
CrystalFlow-gen,formula_Li3Ag2F7_relaxed.cif,0.9984007,-0.3754256994446373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ag2F7_relaxed.cif,-2.217579,Li3Ag2F7,2.8333333333333335,1.1426091000668408
CrystalFlow-gen,formula_Li2V5CrO8_relaxed.cif,0.99830306,-0.0486354989018665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2V5CrO8_relaxed.cif,-2.1465878,Li2V5CrO8,3.75,1.299038105676658
CrystalFlow-gen,formula_Li4Fe2F9_relaxed.cif,1.0014077,-1.0008809046393907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Fe2F9_relaxed.cif,-2.932904,Li4Fe2F9,3.0,0.8944271909999159
CrystalFlow-gen,formula_LiCd3_relaxed.cif,-0.0025119334,-9.865770999828949e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCd3_relaxed.cif,-0.178932,LiCd3,12.0,0.0
CrystalFlow-gen,formula_LiCoF3_relaxed.cif,1.0004922,-0.3487430203858976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCoF3_relaxed.cif,-2.6491718,LiCoF3,4.3,1.1
CrystalFlow-gen,formula_LiCu3(IO5)2_relaxed.cif,0.00077775493,-0.1123354803580856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCu3(IO5)2_relaxed.cif,-0.9244714,LiCu3(IO5)2,2.375,0.9921567416492215
CrystalFlow-gen,formula_Li2MnF4_relaxed.cif,1.0012717,-0.7489870518402675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2MnF4_relaxed.cif,-3.0322754,Li2MnF4,3.7142857142857144,1.1605769149479945
CrystalFlow-gen,formula_LiGeAu3(SeS)3_relaxed.cif,0.9990845,-0.0223117000401936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGeAu3(SeS)3_relaxed.cif,-0.53209966,LiGeAu3(SeS)3,2.272727272727273,0.7496555682941201
CrystalFlow-gen,formula_LiNi(AsN)3_relaxed.cif,0.9968201,-0.1135839514073342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNi(AsN)3_relaxed.cif,-0.090978794,LiNi(AsN)3,2.375,0.4841229182759271
CrystalFlow-gen,formula_LiAu_relaxed.cif,-0.002081044,2.7593076856601288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAu_relaxed.cif,-0.52974445,LiAu,8.0,0.0
CrystalFlow-gen,formula_LiCuF5_relaxed.cif,1.0004066,-0.3897137820418589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCuF5_relaxed.cif,-1.9419658,LiCuF5,2.357142857142857,1.1715156762040517
CrystalFlow-gen,formula_Li2PrAl2O7_relaxed.cif,0.99967515,-0.1699435111792786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2PrAl2O7_relaxed.cif,-2.5255673,Li2PrAl2O7,2.4166666666666665,1.3819269959814167
CrystalFlow-gen,formula_Li2Fe2NiSb5_relaxed.cif,-0.0016156398,-1.0616726627737187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Fe2NiSb5_relaxed.cif,-0.27929798,Li2Fe2NiSb5,5.1,1.445683229480096
CrystalFlow-gen,formula_LiCd2Sb5_relaxed.cif,0.00441014,-0.4636489536100935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCd2Sb5_relaxed.cif,-0.19241607,LiCd2Sb5,4.625,0.8569568250501305
CrystalFlow-gen,formula_Li5Be4As2N_relaxed.cif,0.9977131,-2.108004173076501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Be4As2N_relaxed.cif,-0.5442148,Li5Be4As2N,3.0,1.8708286933869707
CrystalFlow-gen,formula_Li3Ti4O8_relaxed.cif,0.0023597553,-0.1116880503766617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ti4O8_relaxed.cif,-3.0055726,Li3Ti4O8,3.466666666666667,1.2578641509408803
CrystalFlow-gen,formula_Li8OF7_relaxed.cif,0.9971278,-0.4860379713723474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li8OF7_relaxed.cif,-2.8467703,Li8OF7,4.25,0.4330127018922193
CrystalFlow-gen,formula_LiBe2Mo_relaxed.cif,-0.00084688514,-2.1213115854002047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBe2Mo_relaxed.cif,0.6571914,LiBe2Mo,8.0,0.0
CrystalFlow-gen,formula_Li2VF6_relaxed.cif,0.9996319,-0.6769902915504536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2VF6_relaxed.cif,-3.0159276,Li2VF6,2.5555555555555554,0.8314794192830981
CrystalFlow-gen,formula_LiTlSb2_relaxed.cif,0.0015537553,-6.433787952260162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTlSb2_relaxed.cif,-0.32984686,LiTlSb2,6.5,2.0615528128088303
CrystalFlow-gen,formula_Li6Fe4CoO9_relaxed.cif,0.99867487,-0.2650353510934329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Fe4CoO9_relaxed.cif,-1.8556039,Li6Fe4CoO9,3.9,0.8306623862918074
CrystalFlow-gen,formula_Li3BiHO4_relaxed.cif,0.99959517,-0.1148693082154849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3BiHO4_relaxed.cif,-1.830358,Li3BiHO4,2.6666666666666665,1.1547005383792517
CrystalFlow-gen,formula_Li5CuNi3F11_relaxed.cif,0.99959993,-1.9297978709094248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5CuNi3F11_relaxed.cif,-2.433921,Li5CuNi3F11,3.25,1.0897247358851685
CrystalFlow-gen,formula_LiCa2Mg(SiO3)4_relaxed.cif,0.99941933,-0.4350942595048708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCa2Mg(SiO3)4_relaxed.cif,-3.1239364,LiCa2Mg(SiO3)4,2.3,1.4177446878757827
CrystalFlow-gen,formula_Li3Pm2Zr2O9_relaxed.cif,0.9996395,-1.3348903175793303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Pm2Zr2O9_relaxed.cif,-3.2672167,Li3Pm2Zr2O9,3.125,1.5360257159305635
CrystalFlow-gen,formula_Li5VO6_relaxed.cif,0.9979049,-0.8460340585437138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5VO6_relaxed.cif,-2.148203,Li5VO6,2.3333333333333335,1.3743685418725535
CrystalFlow-gen,formula_LiBeAgCl2O7_relaxed.cif,0.99746513,-0.8570108305960503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiBeAgCl2O7_relaxed.cif,-1.0778698,LiBeAgCl2O7,1.6666666666666667,0.7453559924999299
CrystalFlow-gen,formula_Li3Ce3Nb2O12_relaxed.cif,0.99851084,-0.1368729915809901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ce3Nb2O12_relaxed.cif,-3.2985125,Li3Ce3Nb2O12,3.0,1.378404875209022
CrystalFlow-gen,formula_LiGdCuP2_relaxed.cif,0.00025229156,-1.5429201499804028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGdCuP2_relaxed.cif,-0.8846289,LiGdCuP2,6.8,4.621688003316537
CrystalFlow-gen,formula_Li3Mn3(OF4)2_relaxed.cif,0.9995409,-1.460226222993229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3(OF4)2_relaxed.cif,-2.6890073,Li3Mn3(OF4)2,2.5,1.224744871391589
CrystalFlow-gen,formula_Li2Mn5F13_relaxed.cif,1.0005299,-0.5373327988107459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2Mn5F13_relaxed.cif,-2.8948414,Li2Mn5F13,2.95,1.4654350889752845
CrystalFlow-gen,formula_Lu(GeRu)2_relaxed.cif,-0.0011792853,-1.6121010300446953e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu(GeRu)2_relaxed.cif,-0.6240112,Lu(GeRu)2,6.8,4.621688003316537
CrystalFlow-gen,formula_LiCeTlBi_relaxed.cif,0.0017036833,-5.6283721808063856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCeTlBi_relaxed.cif,-0.4219693,LiCeTlBi,12.0,0.0
CrystalFlow-gen,formula_LiY2Ga_relaxed.cif,-0.0023881719,3.661490732384741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiY2Ga_relaxed.cif,-0.35424435,LiY2Ga,8.0,0.0
CrystalFlow-gen,formula_Li2TiCo2NiO8_relaxed.cif,0.9996252,-0.1160488909455081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TiCo2NiO8_relaxed.cif,-1.7214959,Li2TiCo2NiO8,3.357142857142857,1.2309777099724348
CrystalFlow-gen,formula_LiYbNdRh_relaxed.cif,-0.00089356676,-1.5023055672583806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiYbNdRh_relaxed.cif,-0.39249802,LiYbNdRh,8.0,0.0
CrystalFlow-gen,formula_Li2SbRu_relaxed.cif,-0.00044261664,-7.767437314908865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SbRu_relaxed.cif,-0.36784422,Li2SbRu,8.0,0.0
CrystalFlow-gen,formula_Li3Pr2Co2O9_relaxed.cif,0.99899876,-2.202284575252478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Pr2Co2O9_relaxed.cif,-2.1495109,Li3Pr2Co2O9,2.75,1.6770509831248424
CrystalFlow-gen,formula_Li2GaPd_relaxed.cif,-0.0013009608,-1.493301790676962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2GaPd_relaxed.cif,-0.54743236,Li2GaPd,8.0,0.0
CrystalFlow-gen,formula_LiNdAs_relaxed.cif,-0.0015113354,-0.0141277215990267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNdAs_relaxed.cif,-1.041464,LiNdAs,6.0,4.242640687119285
CrystalFlow-gen,formula_Li6CuSbO6_relaxed.cif,0.99876404,-0.512178541560833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6CuSbO6_relaxed.cif,-1.9720124,Li6CuSbO6,3.5714285714285716,0.9035079029052512
CrystalFlow-gen,formula_Li5Co2O5F2_relaxed.cif,0.9993713,-0.3077873905909697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Co2O5F2_relaxed.cif,-2.0269535,Li5Co2O5F2,3.2142857142857144,1.0126747770541304
CrystalFlow-gen,formula_LiSc2W_relaxed.cif,-0.0016034208,-8.654417327839318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSc2W_relaxed.cif,0.30799073,LiSc2W,8.0,0.0
CrystalFlow-gen,formula_LiMnFeO4_relaxed.cif,0.9988055,-0.169874015365232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMnFeO4_relaxed.cif,-1.7127148,LiMnFeO4,3.142857142857143,1.2453996981544782
CrystalFlow-gen,formula_LiCaGePd_relaxed.cif,-0.000529021,-0.0200019546311543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCaGePd_relaxed.cif,-0.6739346,LiCaGePd,6.0,0.7071067811865476
CrystalFlow-gen,formula_Li4Yb2CuF11_relaxed.cif,1.0009419,-0.0459293677923215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Yb2CuF11_relaxed.cif,-3.3146598,Li4Yb2CuF11,2.6666666666666665,1.6329931618554518
CrystalFlow-gen,formula_Li2LaSm2ErV2O12_relaxed.cif,0.9992459,-0.5294741001029228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2LaSm2ErV2O12_relaxed.cif,-3.0234263,Li2LaSm2ErV2O12,2.5,1.7748239349298849
CrystalFlow-gen,formula_Li3SnS3_relaxed.cif,1.000271,-5.294993215330186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3SnS3_relaxed.cif,-1.2165847,Li3SnS3,4.428571428571429,0.7284313590846836
CrystalFlow-gen,formula_Li2La5Si4Cl3_relaxed.cif,0.00067614764,-0.0798872507752123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2La5Si4Cl3_relaxed.cif,-1.3293756,Li2La5Si4Cl3,4.142857142857143,1.8461211404742979
CrystalFlow-gen,formula_Li3Ho2Ti3O12_relaxed.cif,0.99820983,-0.3697508424455508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ho2Ti3O12_relaxed.cif,-3.0169158,Li3Ho2Ti3O12,2.45,1.3955285736952863
CrystalFlow-gen,formula_Li3Ni_relaxed.cif,0.9717605,-0.3649501900981481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ni_relaxed.cif,0.01377292,Li3Ni,11.0,1.0
CrystalFlow-gen,formula_LiTaTcOs_relaxed.cif,-0.000567317,-7.137544912943438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTaTcOs_relaxed.cif,-0.18354788,LiTaTcOs,8.0,0.0
CrystalFlow-gen,formula_Li3LaAgB2O7_relaxed.cif,0.9991497,-0.5345921209021751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3LaAgB2O7_relaxed.cif,-2.5810895,Li3LaAgB2O7,2.4285714285714284,1.4982983545287878
CrystalFlow-gen,formula_LiGa2Pd_relaxed.cif,-0.0015566722,-0.6429848593676964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGa2Pd_relaxed.cif,-0.53835464,LiGa2Pd,8.0,0.0
CrystalFlow-gen,formula_Li2SmO3_relaxed.cif,0.99653316,-0.4173383229178776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SmO3_relaxed.cif,-2.6276684,Li2SmO3,4.333333333333333,1.7950549357115013
CrystalFlow-gen,formula_LiMn3V3O7_relaxed.cif,0.9995427,-0.6327376697522384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn3V3O7_relaxed.cif,-2.0290396,LiMn3V3O7,3.7142857142857144,0.8806305718527109
CrystalFlow-gen,formula_LiGa2Tc_relaxed.cif,-0.0013027824,-1.0312734162652849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGa2Tc_relaxed.cif,-0.21274602,LiGa2Tc,8.0,0.0
CrystalFlow-gen,formula_Li3Ti3CoIr2O11_relaxed.cif,0.035617717,-0.5340923864952379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ti3CoIr2O11_relaxed.cif,-2.2868128,Li3Ti3CoIr2O11,2.7,0.9539392014169457
CrystalFlow-gen,formula_Li7Ti2PdO8_relaxed.cif,0.9989245,-0.5148830488642349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li7Ti2PdO8_relaxed.cif,-2.5052807,Li7Ti2PdO8,3.2222222222222223,0.7114582486036499
CrystalFlow-gen,formula_LiNdMg2_relaxed.cif,-0.0010460503,-0.8043551798905388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNdMg2_relaxed.cif,-0.073134564,LiNdMg2,8.0,0.0
CrystalFlow-gen,formula_Li3Ni2F7_relaxed.cif,1.0004398,-1.0600317489915905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ni2F7_relaxed.cif,-2.5679135,Li3Ni2F7,3.9166666666666665,0.8620067027323833
CrystalFlow-gen,formula_Li3Ca2O2F5_relaxed.cif,0.99911296,-0.3834446806461234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Ca2O2F5_relaxed.cif,-3.0399249,Li3Ca2O2F5,2.9166666666666665,1.8008485654145259
CrystalFlow-gen,formula_Li3V3(O3F2)2_relaxed.cif,1.0015007,-0.7116111265444243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V3(O3F2)2_relaxed.cif,-2.7026315,Li3V3(O3F2)2,2.25,0.9682458365518543
CrystalFlow-gen,formula_LiMnO2_relaxed.cif,-0.00048757344,-0.2498058149429553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMnO2_relaxed.cif,-2.1056113,LiMnO2,4.0,0.0
CrystalFlow-gen,formula_Li3Be2FeO5_relaxed.cif,0.9964912,-0.1925058217349092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Be2FeO5_relaxed.cif,-2.3650732,Li3Be2FeO5,2.6363636363636362,1.0679400113155209
CrystalFlow-gen,formula_Li2SnS4_relaxed.cif,0.006221488,-0.4307616110705473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2SnS4_relaxed.cif,-0.91774845,Li2SnS4,1.8571428571428572,1.1248582677159729
CrystalFlow-gen,formula_Li3(S2O5)2_relaxed.cif,1.0003284,-0.7568921818062664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3(S2O5)2_relaxed.cif,-1.7385869,Li3(S2O5)2,1.8235294117647058,1.1496953109230628
CrystalFlow-gen,formula_LiPrIr_relaxed.cif,-0.0011364967,-0.0756588288765667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPrIr_relaxed.cif,-0.45910805,LiPrIr,4.833333333333333,1.3437096247164249
CrystalFlow-gen,formula_LiYb2Ru_relaxed.cif,-0.0008232221,-0.9710670835370344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiYb2Ru_relaxed.cif,-0.082690306,LiYb2Ru,8.0,0.0
CrystalFlow-gen,formula_LiMn3F8_relaxed.cif,1.0008307,-0.8899632885377297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn3F8_relaxed.cif,-2.9002607,LiMn3F8,2.75,1.5343293866268306
CrystalFlow-gen,formula_Li5Co(PO5)2_relaxed.cif,0.99980664,-0.2251440198065713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5Co(PO5)2_relaxed.cif,-2.3380682,Li5Co(PO5)2,2.0,1.247219128924647
CrystalFlow-gen,formula_Li2In2Sb_relaxed.cif,0.00037446618,-0.0482734025847225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2In2Sb_relaxed.cif,-0.31183946,Li2In2Sb,10.4,1.3564659966250536
CrystalFlow-gen,formula_LiFe4N2O9_relaxed.cif,0.32793647,-5.522220889872266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiFe4N2O9_relaxed.cif,-1.4764835,LiFe4N2O9,2.375,1.5360257159305635
CrystalFlow-gen,formula_LiYb2Ni_relaxed.cif,-0.0008964762,-9.134068346470485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiYb2Ni_relaxed.cif,-0.15616694,LiYb2Ni,8.0,0.0
CrystalFlow-gen,formula_LiHg3_relaxed.cif,-0.003744375,-0.2408010601139661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiHg3_relaxed.cif,-0.19376945,LiHg3,12.0,0.0
CrystalFlow-gen,formula_LiSc3Ta2O8_relaxed.cif,0.0016754568,-0.0293054050617804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSc3Ta2O8_relaxed.cif,-3.3680475,LiSc3Ta2O8,4.5,1.0522085616183026
CrystalFlow-gen,formula_Li4Mn(CoO4)2_relaxed.cif,0.99897015,-0.1818943734066865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Mn(CoO4)2_relaxed.cif,-1.619266,Li4Mn(CoO4)2,3.1333333333333333,1.2036980056845192
CrystalFlow-gen,formula_Li3V4F11_relaxed.cif,1.0014795,-0.0962976598322936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3V4F11_relaxed.cif,-3.0083368,Li3V4F11,3.4444444444444446,1.606314699422329
CrystalFlow-gen,formula_Li4FeNiO6_relaxed.cif,0.99788284,-0.1000384949745903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4FeNiO6_relaxed.cif,-1.6926106,Li4FeNiO6,3.9166666666666665,1.4976833963009524
CrystalFlow-gen,formula_LiMn3As2H3O11_relaxed.cif,0.99929273,-0.2989890289835143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMn3As2H3O11_relaxed.cif,-1.7868987,LiMn3As2H3O11,2.1,1.3379088160259653
CrystalFlow-gen,formula_LiCl_relaxed.cif,0.9984232,-1.637531852595964e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiCl_relaxed.cif,-2.0977619,LiCl,6.0,0.0
CrystalFlow-gen,formula_Li3NiO5_relaxed.cif,0.0003473945,-0.3287968900295799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3NiO5_relaxed.cif,-1.3973337,Li3NiO5,3.7777777777777777,2.1487866228681907
CrystalFlow-gen,formula_Li2In3Fe2O9_relaxed.cif,0.99806666,-6.8167327902482135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2In3Fe2O9_relaxed.cif,-1.8916565,Li2In3Fe2O9,3.375,1.165922381636102
CrystalFlow-gen,formula_Li3Mn3CoO9_relaxed.cif,0.0009923205,-0.1999065360495799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn3CoO9_relaxed.cif,-1.8292896,Li3Mn3CoO9,3.6875,0.9164298936634487
CrystalFlow-gen,formula_Li3Mn2V2O8_relaxed.cif,0.99948883,-0.1715006954505186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn2V2O8_relaxed.cif,-2.082286,Li3Mn2V2O8,3.066666666666667,1.3888444437333105
CrystalFlow-gen,formula_LiTiGaBO6_relaxed.cif,0.9984015,-0.3651947650238588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiTiGaBO6_relaxed.cif,-2.7154171,LiTiGaBO6,2.4,1.2806248474865698
CrystalFlow-gen,formula_Li2ScFe2O4F3_relaxed.cif,1.0000254,-0.7997535668273554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2ScFe2O4F3_relaxed.cif,-2.6811254,Li2ScFe2O4F3,3.25,0.82915619758885
CrystalFlow-gen,formula_Li5B4Se9_relaxed.cif,0.99731016,-0.2638808459605371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li5B4Se9_relaxed.cif,-0.93018067,Li5B4Se9,2.3333333333333335,1.3333333333333333
CrystalFlow-gen,formula_Li4Co5O7_relaxed.cif,0.9997175,-0.2492207288148918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li4Co5O7_relaxed.cif,-1.5371435,Li4Co5O7,3.875,0.6959705453537527
CrystalFlow-gen,formula_LiAlO3_relaxed.cif,0.9979962,-0.0714829036192276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiAlO3_relaxed.cif,-2.0750558,LiAlO3,3.0,1.6733200530681511
CrystalFlow-gen,formula_Li3Mn6O11_relaxed.cif,0.9982605,-0.0679981221619773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Mn6O11_relaxed.cif,-2.0015986,Li3Mn6O11,3.65,0.792148975887743
CrystalFlow-gen,formula_LiScZnAg_relaxed.cif,-0.0018174611,-0.4361185888388291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiScZnAg_relaxed.cif,-0.2780189,LiScZnAg,8.0,0.0
CrystalFlow-gen,formula_Li6Mn2Cu2Se5N2_relaxed.cif,0.0019915998,-0.0263036319935061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li6Mn2Cu2Se5N2_relaxed.cif,-0.9166279,Li6Mn2Cu2Se5N2,2.0,1.137592917989042
CrystalFlow-gen,formula_LiNiO2_relaxed.cif,0.003660597,-0.2938182280098127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiNiO2_relaxed.cif,-1.3868544,LiNiO2,3.5,1.6583123951777
CrystalFlow-gen,formula_LiMg2Hg_relaxed.cif,-0.0014588982,-1.823852890101733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiMg2Hg_relaxed.cif,-0.25325727,LiMg2Hg,8.0,0.0
CrystalFlow-gen,formula_Li3P2WNO11_relaxed.cif,0.99897575,-1.10417902107982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3P2WNO11_relaxed.cif,-2.2521355,Li3P2WNO11,1.8333333333333333,1.0671873729054748
CrystalFlow-gen,formula_LiGd(Ni5B)2_relaxed.cif,-0.0011031628,-1.289452071194868e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGd(Ni5B)2_relaxed.cif,-0.29166758,LiGd(Ni5B)2,3.0,2.2677868380553634
CrystalFlow-gen,formula_Li2TlPd_relaxed.cif,-0.0016587004,-1.297574478952726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2TlPd_relaxed.cif,-0.3810562,Li2TlPd,12.0,0.0
CrystalFlow-gen,formula_Li2NdTl_relaxed.cif,-0.0010189861,-7.463344797869532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2NdTl_relaxed.cif,-0.24122083,Li2NdTl,8.0,0.0
CrystalFlow-gen,formula_Li3Fe5O8_relaxed.cif,0.9982337,-0.1282857117523938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Fe5O8_relaxed.cif,-1.6191456,Li3Fe5O8,3.375,1.0532687216470449
CrystalFlow-gen,formula_LiGa2HgO4_relaxed.cif,0.9967668,-0.420788831762303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiGa2HgO4_relaxed.cif,-1.9085965,LiGa2HgO4,2.875,0.5994789404140899
CrystalFlow-gen,formula_Lu13Ni3_relaxed.cif,-0.00038911402,-0.3935932671226354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Lu13Ni3_relaxed.cif,-0.206924,Lu13Ni3,2.4375,1.8016919131749467
CrystalFlow-gen,formula_LiPr4Nd2O11_relaxed.cif,0.99997115,-0.6152874429689265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPr4Nd2O11_relaxed.cif,-3.3136837,LiPr4Nd2O11,3.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_LiSiO2_relaxed.cif,0.99725056,-0.3767106021266792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiSiO2_relaxed.cif,-2.480527,LiSiO2,2.0625,0.899218410621135
CrystalFlow-gen,formula_Li2HgAu_relaxed.cif,-0.0033661686,-9.751372429198441e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2HgAu_relaxed.cif,-0.45219797,Li2HgAu,8.0,0.0
CrystalFlow-gen,formula_LiPrCd3_relaxed.cif,-0.0046587214,-0.0536605499659271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiPrCd3_relaxed.cif,-0.2922523,LiPrCd3,5.8,3.867815921162743
CrystalFlow-gen,formula_Li2UFe3PbO9_relaxed.cif,0.99873185,-0.3407076343501005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li2UFe3PbO9_relaxed.cif,-2.2776067,Li2UFe3PbO9,2.875,1.0532687216470449
CrystalFlow-gen,formula_Li3Si2N2O5_relaxed.cif,0.9979782,-1.3111102913775956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_Li3Si2N2O5_relaxed.cif,-2.1138535,Li3Si2N2O5,2.1666666666666665,0.9860132971832694
CrystalFlow-gen,formula_LiLaGd2(RuO3)4_relaxed.cif,0.00036405027,-0.0634892256406611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu1_part2/formula_LiLaGd2(RuO3)4_relaxed.cif,-2.3612244,LiLaGd2(RuO3)4,2.65,1.49248115565993
CrystalFlow-gen,formula_Ti2HgSO_relaxed.cif,-0.0015803427,-0.2444621793144751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2HgSO_relaxed.cif,-1.6799644,Ti2HgSO,3.2,1.7204650534085253
CrystalFlow-gen,formula_Ti3Hg_relaxed.cif,-0.0016168244,-8.775412987177426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Hg_relaxed.cif,0.0033833534,Ti3Hg,12.0,0.0
CrystalFlow-gen,formula_ThGe2Pd_relaxed.cif,0.00046989694,-0.9948353345581084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThGe2Pd_relaxed.cif,-0.7293482,ThGe2Pd,4.75,1.299038105676658
CrystalFlow-gen,formula_Te2Mo3WSe5S_relaxed.cif,-0.0017606653,-5.992757535533836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2Mo3WSe5S_relaxed.cif,-0.55637527,Te2Mo3WSe5S,4.0,1.4142135623730951
CrystalFlow-gen,formula_Ti2NbCo5Ge4_relaxed.cif,-0.00024397671,-2.207149624278269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2NbCo5Ge4_relaxed.cif,-0.41801506,Ti2NbCo5Ge4,5.0,2.614064523559687
CrystalFlow-gen,formula_Te4W4Se3S_relaxed.cif,0.00013780221,-4.511703986738965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te4W4Se3S_relaxed.cif,-0.2011195,Te4W4Se3S,4.083333333333333,1.3819269959814167
CrystalFlow-gen,formula_Ti3MoO6_relaxed.cif,-0.0005836524,-1.1479409854260372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3MoO6_relaxed.cif,-2.7726889,Ti3MoO6,3.7,1.1874342087037917
CrystalFlow-gen,formula_ThAg2_relaxed.cif,0.0010557175,2.2229286016148043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThAg2_relaxed.cif,-0.15335247,ThAg2,8.666666666666666,0.9428090415820634
CrystalFlow-gen,formula_Tm2Al3B3PdPt3_relaxed.cif,-0.0006718226,-1.4659262834346347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Al3B3PdPt3_relaxed.cif,-0.78888166,Tm2Al3B3PdPt3,2.75,2.3139072294858036
CrystalFlow-gen,formula_TmMgNi4_relaxed.cif,-0.00056966767,-1.686694476666339e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmMgNi4_relaxed.cif,-0.3816086,TmMgNi4,7.0,1.0
CrystalFlow-gen,formula_Ti2GeP2O11_relaxed.cif,1.0007138,-1.6078379733348065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2GeP2O11_relaxed.cif,-2.8345592,Ti2GeP2O11,2.0,1.224744871391589
CrystalFlow-gen,formula_Ti5Sn3_relaxed.cif,2.041459e-06,-0.0891025503307535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5Sn3_relaxed.cif,-0.32153594,Ti5Sn3,5.5,2.29128784747792
CrystalFlow-gen,formula_Ti3AlB7C_relaxed.cif,-3.806129e-05,-0.1114240228124104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3AlB7C_relaxed.cif,-0.63337797,Ti3AlB7C,3.5833333333333335,2.3614378858841256
CrystalFlow-gen,formula_Tm2ZnIn2Fe_relaxed.cif,-0.0010009632,-0.6136634379998903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2ZnIn2Fe_relaxed.cif,-0.24762258,Tm2ZnIn2Fe,6.0,2.0
CrystalFlow-gen,formula_TbZrRh2_relaxed.cif,-0.001737155,-0.3906808446578271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbZrRh2_relaxed.cif,-0.8225683,TbZrRh2,8.0,0.0
CrystalFlow-gen,formula_TbEu_relaxed.cif,-0.00090904906,-6.188565881938646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbEu_relaxed.cif,0.014390811,TbEu,12.0,0.0
CrystalFlow-gen,formula_TlPd3_relaxed.cif,-0.00092501566,-7.192413316656475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlPd3_relaxed.cif,-0.20267576,TlPd3,12.0,0.0
CrystalFlow-gen,formula_Th2USb5Rh4_relaxed.cif,-0.00033137575,-0.03652037091049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2USb5Rh4_relaxed.cif,-0.8522068,Th2USb5Rh4,4.416666666666667,1.7057907908715602
CrystalFlow-gen,formula_Ti3Os_relaxed.cif,-0.0011448264,-6.808495807529302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Os_relaxed.cif,-0.37335545,Ti3Os,8.0,0.0
CrystalFlow-gen,formula_Tm4CuSi3_relaxed.cif,0.000121135265,-0.0200229776532316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm4CuSi3_relaxed.cif,-0.69342136,Tm4CuSi3,4.5,2.5
CrystalFlow-gen,formula_TlZn2(TeSe)2_relaxed.cif,0.9974042,-0.4503388892195935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlZn2(TeSe)2_relaxed.cif,-0.58209026,TlZn2(TeSe)2,2.4285714285714284,0.9035079029052513
CrystalFlow-gen,formula_Ti5MnSb2_relaxed.cif,-0.0019571595,-1.735282030875791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5MnSb2_relaxed.cif,-0.22823665,Ti5MnSb2,9.5,1.3228756555322954
CrystalFlow-gen,formula_Tl_relaxed.cif,-0.0006458983,-4.9191907937492573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl_relaxed.cif,0.04305902,Tl,12.0,0.0
CrystalFlow-gen,formula_TbYPdRu_relaxed.cif,-0.00026722997,-9.364317462508544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbYPdRu_relaxed.cif,-0.6314014,TbYPdRu,8.0,0.0
CrystalFlow-gen,formula_TiSiNi_relaxed.cif,-0.0004484728,-0.1582108726875716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiSiNi_relaxed.cif,-0.7324102,TiSiNi,7.166666666666667,2.4094720491334933
CrystalFlow-gen,formula_TlAu3_relaxed.cif,0.0005128309,-0.8649749894432823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlAu3_relaxed.cif,0.024058953,TlAu3,7.5,1.118033988749895
CrystalFlow-gen,formula_Ti3AuN_relaxed.cif,-0.00056816265,-1.6606808284278085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3AuN_relaxed.cif,-1.1446464,Ti3AuN,4.8,3.919183588453085
CrystalFlow-gen,formula_TlBiPd_relaxed.cif,-0.0020712502,-4.1961458489238694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlBiPd_relaxed.cif,-0.21567754,TlBiPd,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_TiMnGaCo_relaxed.cif,-0.0007919073,-9.643879492314365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiMnGaCo_relaxed.cif,-0.40354937,TiMnGaCo,8.0,0.0
CrystalFlow-gen,formula_Te2PdRu2S5_relaxed.cif,0.0005871989,-0.053537638394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2PdRu2S5_relaxed.cif,-0.6933967,Te2PdRu2S5,2.7,1.1
CrystalFlow-gen,formula_Tl3PdF8_relaxed.cif,1.0012823,-4.334112346447072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3PdF8_relaxed.cif,-1.9661767,Tl3PdF8,2.4166666666666665,1.846543317180028
CrystalFlow-gen,formula_Tm2Rh3_relaxed.cif,-0.0013028979,-6.78591031377713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Rh3_relaxed.cif,-0.8697901,Tm2Rh3,5.2,0.7483314773547882
CrystalFlow-gen,formula_ThCoSi_relaxed.cif,0.00030958652,-0.8260253146566761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThCoSi_relaxed.cif,-0.69163513,ThCoSi,4.0,1.5275252316519468
CrystalFlow-gen,formula_Tc4MoAsN2_relaxed.cif,-0.0011236742,-1.230124097013419e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tc4MoAsN2_relaxed.cif,-0.1751409,Tc4MoAsN2,6.0,3.6742346141747673
CrystalFlow-gen,formula_Ti(Mn2Sn3)3_relaxed.cif,-0.00019548088,-0.6874914190515639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti(Mn2Sn3)3_relaxed.cif,0.0072229356,Ti(Mn2Sn3)3,6.75,2.839454172900137
CrystalFlow-gen,formula_Ti2Se3_relaxed.cif,-0.00027902052,-5.308848408218977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Se3_relaxed.cif,-1.4672678,Ti2Se3,4.8,0.9797958971132712
CrystalFlow-gen,formula_Th3Ge4_relaxed.cif,0.00028213486,-3.832092497644899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th3Ge4_relaxed.cif,-0.7315192,Th3Ge4,4.571428571428571,2.4411439272335804
CrystalFlow-gen,formula_Tl2AgRhO4_relaxed.cif,1.0001436,-0.5827405499297171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2AgRhO4_relaxed.cif,-0.85507643,Tl2AgRhO4,2.0,1.3228756555322954
CrystalFlow-gen,formula_TiAgF6_relaxed.cif,1.0031224,-0.4564187132182607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiAgF6_relaxed.cif,-2.906488,TiAgF6,2.0,1.8027756377319946
CrystalFlow-gen,formula_TbSiRh_relaxed.cif,-0.00013720989,-1.490469813139098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbSiRh_relaxed.cif,-1.0029298,TbSiRh,5.0,2.23606797749979
CrystalFlow-gen,formula_Tm5Si7_relaxed.cif,-0.00034841895,-0.0057650203172558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5Si7_relaxed.cif,-0.69504905,Tm5Si7,4.416666666666667,2.253084305765962
CrystalFlow-gen,formula_TbTlAgTe2_relaxed.cif,0.9997765,-0.5227647387215211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbTlAgTe2_relaxed.cif,-0.8021164,TbTlAgTe2,6.0,1.4142135623730951
CrystalFlow-gen,formula_Th2SnAs_relaxed.cif,0.0007703863,-6.389080468434848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2SnAs_relaxed.cif,-1.0036565,Th2SnAs,6.0,0.0
CrystalFlow-gen,formula_ThSiPd_relaxed.cif,-1.2565404e-05,-0.0381275200712821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSiPd_relaxed.cif,-0.8582351,ThSiPd,3.1666666666666665,2.4094720491334938
CrystalFlow-gen,formula_Ti2SnGe2_relaxed.cif,0.0003781356,-0.0400354231761287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2SnGe2_relaxed.cif,-0.4271783,Ti2SnGe2,5.8,3.3704599092705436
CrystalFlow-gen,formula_TiHg_relaxed.cif,-0.0018087067,-6.697180122684787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiHg_relaxed.cif,0.07410507,TiHg,12.0,0.0
CrystalFlow-gen,formula_TlBiSe2_relaxed.cif,0.9989593,-8.515274293865839e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlBiSe2_relaxed.cif,-0.3882538,TlBiSe2,4.5,1.5
CrystalFlow-gen,formula_Te2Pt_relaxed.cif,-0.0006844178,-0.269527138471371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2Pt_relaxed.cif,-0.57248205,Te2Pt,4.0,1.4142135623730951
CrystalFlow-gen,formula_TiZnGe_relaxed.cif,-0.00095770136,-8.787302842177774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiZnGe_relaxed.cif,-0.3812486,TiZnGe,9.5,1.8929694486000912
CrystalFlow-gen,formula_Th4Co3Si8Ni5_relaxed.cif,0.0002523288,-0.0159176076844044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th4Co3Si8Ni5_relaxed.cif,-0.7016617,Th4Co3Si8Ni5,3.7,1.1
CrystalFlow-gen,formula_Tm2BiO5_relaxed.cif,1.0000031,-3.834044255491357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2BiO5_relaxed.cif,-3.0896611,Tm2BiO5,4.875,1.3635890143294642
CrystalFlow-gen,formula_TbZnAgAu_relaxed.cif,-0.001369033,-0.0323588153513025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbZnAgAu_relaxed.cif,-0.526832,TbZnAgAu,7.0,0.7071067811865476
CrystalFlow-gen,formula_TiGaRh2_relaxed.cif,-0.00073532015,-1.314048262327971e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiGaRh2_relaxed.cif,-0.8322258,TiGaRh2,12.0,0.0
CrystalFlow-gen,formula_TlCl3_relaxed.cif,0.9988352,-0.958164049083546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlCl3_relaxed.cif,-1.1303198,TlCl3,2.5,1.5
CrystalFlow-gen,formula_Te3Mo2W2Se2S3_relaxed.cif,0.0010105558,-3.347147771812329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te3Mo2W2Se2S3_relaxed.cif,-0.757781,Te3Mo2W2Se2S3,3.6666666666666665,1.5986105077709065
CrystalFlow-gen,formula_Ti3(BRh2)2_relaxed.cif,-0.0008859299,-0.0799111227432041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3(BRh2)2_relaxed.cif,-0.7323394,Ti3(BRh2)2,3.2222222222222223,3.154459903684087
CrystalFlow-gen,formula_TiCuRh2_relaxed.cif,-0.00062263757,-1.1787300123547934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCuRh2_relaxed.cif,-0.59277016,TiCuRh2,8.0,0.0
CrystalFlow-gen,formula_Te4Mo2WSe_relaxed.cif,-0.00030961633,-2.698758037600354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te4Mo2WSe_relaxed.cif,-0.32088768,Te4Mo2WSe,4.0,1.224744871391589
CrystalFlow-gen,formula_Ti2S3_relaxed.cif,0.0009747185,-1.823335048430111e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2S3_relaxed.cif,-1.7512372,Ti2S3,4.8,1.2489995996796797
CrystalFlow-gen,formula_Ti5Co2O13_relaxed.cif,1.0007775,-0.7979143822605528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5Co2O13_relaxed.cif,-2.759345,Ti5Co2O13,2.9,0.9949874371066199
CrystalFlow-gen,formula_TbNd5Lu2_relaxed.cif,-7.521361e-06,-0.133119674419945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbNd5Lu2_relaxed.cif,0.02268596,TbNd5Lu2,9.75,2.9047375096555625
CrystalFlow-gen,formula_ThCO_relaxed.cif,0.9970231,-0.5854623655525685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThCO_relaxed.cif,-2.312549,ThCO,3.0,1.4142135623730951
CrystalFlow-gen,formula_TeMoW3Se6S_relaxed.cif,0.18504831,-4.033640762208243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeMoW3Se6S_relaxed.cif,-0.53988427,TeMoW3Se6S,4.083333333333333,1.552328000849763
CrystalFlow-gen,formula_TbGaRh_relaxed.cif,-0.0011477768,-0.091760248418706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbGaRh_relaxed.cif,-0.8465966,TbGaRh,5.166666666666667,1.818118685772619
CrystalFlow-gen,formula_ThMn(AgS)2_relaxed.cif,-0.0003130734,-0.8174746772951754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThMn(AgS)2_relaxed.cif,-0.97339606,ThMn(AgS)2,5.0,1.4142135623730951
CrystalFlow-gen,formula_ThRh_relaxed.cif,-0.0007434264,-1.894011888746585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThRh_relaxed.cif,-0.91924393,ThRh,8.0,0.0
CrystalFlow-gen,formula_Tm5(ScS4)3_relaxed.cif,1.0003673,-0.5474334625771687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5(ScS4)3_relaxed.cif,-2.3131402,Tm5(ScS4)3,3.9,1.1357816691600546
CrystalFlow-gen,formula_ThGaPd2_relaxed.cif,0.0005712919,-8.134023056679228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThGaPd2_relaxed.cif,-0.8535454,ThGaPd2,6.5,0.8660254037844386
CrystalFlow-gen,formula_TmMgHg2_relaxed.cif,-0.00054498017,-6.047918508738879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmMgHg2_relaxed.cif,-0.41008407,TmMgHg2,8.0,0.0
CrystalFlow-gen,formula_TbCuHgPt4O7_relaxed.cif,-0.002665095,-0.0652619938419399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCuHgPt4O7_relaxed.cif,-1.3026788,TbCuHgPt4O7,2.7857142857142856,0.9394961741404219
CrystalFlow-gen,formula_Ti3Au_relaxed.cif,-0.0002613552,-9.722808513206989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Au_relaxed.cif,-0.26699457,Ti3Au,7.5,0.5
CrystalFlow-gen,formula_Ti3NiAs4_relaxed.cif,-0.0005506873,-0.0546979629764054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3NiAs4_relaxed.cif,-0.65496206,Ti3NiAs4,6.75,3.4550687402713134
CrystalFlow-gen,formula_Ti3Cr2Se9_relaxed.cif,-0.0029944032,-0.0388177454879581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Cr2Se9_relaxed.cif,-1.0104557,Ti3Cr2Se9,3.4285714285714284,1.1157499537009508
CrystalFlow-gen,formula_TiGePdRu_relaxed.cif,-0.00019156933,-0.050570369852486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiGePdRu_relaxed.cif,-0.63190335,TiGePdRu,12.0,0.0
CrystalFlow-gen,formula_Ti2MnOs_relaxed.cif,-0.0018540509,-7.877237408820734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2MnOs_relaxed.cif,-0.5346192,Ti2MnOs,8.0,0.0
CrystalFlow-gen,formula_TmNi5_relaxed.cif,-0.00056931004,-6.900758907227108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmNi5_relaxed.cif,-0.34501362,TmNi5,7.0,1.0
CrystalFlow-gen,formula_TiCu2Ni4Ag_relaxed.cif,-0.00023778528,-1.0027204034160353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCu2Ni4Ag_relaxed.cif,-0.20954423,TiCu2Ni4Ag,11.5,0.8660254037844386
CrystalFlow-gen,formula_Th2HgPb_relaxed.cif,1.8365681e-06,-2.622345640204948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2HgPb_relaxed.cif,-0.29530412,Th2HgPb,12.0,0.0
CrystalFlow-gen,formula_Tm(Fe5Si)2_relaxed.cif,5.0429255e-05,-0.0201087648505954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm(Fe5Si)2_relaxed.cif,-0.14959267,Tm(Fe5Si)2,6.769230769230769,1.6245163139956058
CrystalFlow-gen,formula_TiZn3FeS7_relaxed.cif,1.0011374,-0.107742683163416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiZn3FeS7_relaxed.cif,-1.1044104,TiZn3FeS7,3.5,0.9574271077563381
CrystalFlow-gen,formula_Tm5Sn3Au_relaxed.cif,0.00043801963,-0.2252946448110935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5Sn3Au_relaxed.cif,-0.71694565,Tm5Sn3Au,4.555555555555555,1.7708197167232473
CrystalFlow-gen,formula_Tl3Sn3GeO7_relaxed.cif,1.0016018,-0.0786977201926512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3Sn3GeO7_relaxed.cif,-1.456262,Tl3Sn3GeO7,1.9285714285714286,1.099628879881475
CrystalFlow-gen,formula_Th3(ZrSb2)2_relaxed.cif,-0.0009568259,-0.0064376473064288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th3(ZrSb2)2_relaxed.cif,-0.879647,Th3(ZrSb2)2,6.0,1.7320508075688772
CrystalFlow-gen,formula_Ti4FeO9_relaxed.cif,0.9996512,-1.2482943444592447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4FeO9_relaxed.cif,-3.167105,Ti4FeO9,2.9285714285714284,0.9609731462195508
CrystalFlow-gen,formula_Ti2Se3O13_relaxed.cif,1.0022664,-1.18690148846202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Se3O13_relaxed.cif,-1.6956415,Ti2Se3O13,1.5555555555555556,0.8958064164776167
CrystalFlow-gen,formula_Tm4Ta3O13_relaxed.cif,0.99903834,-0.0949594579173246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm4Ta3O13_relaxed.cif,-3.7083497,Tm4Ta3O13,3.05,1.7168284713389397
CrystalFlow-gen,formula_TiFe11W_relaxed.cif,-0.0014426969,-1.489046929489509e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFe11W_relaxed.cif,-0.04994051,TiFe11W,6.923076923076923,2.0925339244208376
CrystalFlow-gen,formula_Tm3In4_relaxed.cif,0.00083803385,-0.0383679914724931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3In4_relaxed.cif,-0.40071696,Tm3In4,7.428571428571429,2.2901742202687707
CrystalFlow-gen,formula_Th5Ir3_relaxed.cif,0.00060650706,-0.0412159376190442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th5Ir3_relaxed.cif,-0.7559434,Th5Ir3,4.125,1.6909686573085854
CrystalFlow-gen,formula_TmS_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmS_relaxed.cif,,TmS,,
CrystalFlow-gen,formula_TiMn3SiP4W3_relaxed.cif,-0.00015179813,-0.0153974583804028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiMn3SiP4W3_relaxed.cif,-0.5698153,TiMn3SiP4W3,4.916666666666667,0.8620067027323833
CrystalFlow-gen,formula_TbRu3C_relaxed.cif,-0.0011054091,-1.197878967100788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbRu3C_relaxed.cif,-0.20795497,TbRu3C,4.8,3.919183588453085
CrystalFlow-gen,formula_ThSi2C_relaxed.cif,-0.00018273667,-0.3091389570159613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSi2C_relaxed.cif,-0.5567286,ThSi2C,1.75,0.82915619758885
CrystalFlow-gen,formula_ThNb2O7_relaxed.cif,1.0007515,-0.4048198943556327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThNb2O7_relaxed.cif,-3.3614483,ThNb2O7,2.6,1.854723699099141
CrystalFlow-gen,formula_Te2Mo_relaxed.cif,-0.0024741516,-3.5673224819415545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2Mo_relaxed.cif,-0.1729458,Te2Mo,4.0,1.4142135623730951
CrystalFlow-gen,formula_ThUSi3Ge_relaxed.cif,0.0009430535,-0.1420075347436931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThUSi3Ge_relaxed.cif,-0.3761533,ThUSi3Ge,3.8333333333333335,1.9507833184532706
CrystalFlow-gen,formula_TbNdDyEr_relaxed.cif,-0.00066407025,-0.2356193010328108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbNdDyEr_relaxed.cif,0.020740122,TbNdDyEr,12.0,0.0
CrystalFlow-gen,formula_Tm3Zn2(NiSn)2_relaxed.cif,-0.00025430694,-0.7695055915535367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Zn2(NiSn)2_relaxed.cif,-0.53013515,Tm3Zn2(NiSn)2,3.7777777777777777,1.4740554623801778
CrystalFlow-gen,formula_Ti2Fe3Cu2O13_relaxed.cif,-0.00026140735,-0.3253253129541373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Fe3Cu2O13_relaxed.cif,-1.6439389,Ti2Fe3Cu2O13,2.65,1.061838029079765
CrystalFlow-gen,formula_TbOs2RuRh2_relaxed.cif,-0.0010189675,-0.0766014335820722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbOs2RuRh2_relaxed.cif,-0.2681269,TbOs2RuRh2,6.5,1.6072751268321592
CrystalFlow-gen,formula_Tm2Mg_relaxed.cif,4.2028725e-05,-0.0374955038715899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Mg_relaxed.cif,0.0032631159,Tm2Mg,12.0,0.0
CrystalFlow-gen,formula_TmAg3_relaxed.cif,-0.00090913475,-0.8444891121314377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmAg3_relaxed.cif,-0.270705,TmAg3,12.0,0.0
CrystalFlow-gen,formula_Tm2Ni5Ge3_relaxed.cif,-0.00030508637,-9.670145431671564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Ni5Ge3_relaxed.cif,-0.6071843,Tm2Ni5Ge3,6.0,2.1908902300206643
CrystalFlow-gen,formula_TiAsO4_relaxed.cif,1.0004975,-5.441537559353513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiAsO4_relaxed.cif,-2.4753318,TiAsO4,2.6666666666666665,1.0
CrystalFlow-gen,formula_TiZnRh2_relaxed.cif,-0.0019134991,-8.797539816419014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiZnRh2_relaxed.cif,-0.7391962,TiZnRh2,8.0,0.0
CrystalFlow-gen,formula_Ti4CoO5_relaxed.cif,-0.0007689521,-3.621029273409994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4CoO5_relaxed.cif,-2.5566585,Ti4CoO5,3.8,1.5999999999999999
CrystalFlow-gen,formula_ThB2MoC2_relaxed.cif,0.0010582246,-0.2220436973360584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThB2MoC2_relaxed.cif,-0.3851397,ThB2MoC2,2.6666666666666665,1.699673171197595
CrystalFlow-gen,formula_Te3MoW2S3_relaxed.cif,0.0017011762,-3.2311940239046626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te3MoW2S3_relaxed.cif,-0.63865453,Te3MoW2S3,3.6666666666666665,1.2472191289246473
CrystalFlow-gen,formula_TmH7F10_relaxed.cif,1.0010135,-1.1875304780150724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmH7F10_relaxed.cif,-2.3693173,TmH7F10,1.0555555555555556,0.2290614236454256
CrystalFlow-gen,formula_Tm2VGa5Fe2Cu3_relaxed.cif,-0.000304088,-0.8332673793600243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2VGa5Fe2Cu3_relaxed.cif,-0.34376156,Tm2VGa5Fe2Cu3,6.538461538461538,3.00295712245279
CrystalFlow-gen,formula_Ti2MoRu_relaxed.cif,-0.00048457086,3.0185116727355086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2MoRu_relaxed.cif,-0.4667567,Ti2MoRu,8.0,0.0
CrystalFlow-gen,formula_TbCu2_relaxed.cif,-0.0014459863,-0.5397902822747364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCu2_relaxed.cif,-0.25860557,TbCu2,9.0,3.0
CrystalFlow-gen,formula_Tl2PbI6_relaxed.cif,1.0003777,-0.1828077358146817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2PbI6_relaxed.cif,-0.440155,Tl2PbI6,2.111111111111111,1.4487116456005886
CrystalFlow-gen,formula_Tl2AgSe3Br2_relaxed.cif,0.998772,-0.0535478291491937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2AgSe3Br2_relaxed.cif,-0.57200336,Tl2AgSe3Br2,2.375,1.4086784586980805
CrystalFlow-gen,formula_Th6TiOs2O_relaxed.cif,0.0011413395,-0.0119395408262449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th6TiOs2O_relaxed.cif,-0.7954494,Th6TiOs2O,2.2,1.2884098726725126
CrystalFlow-gen,formula_TbGdCo3Sn5_relaxed.cif,0.0004630983,-0.7560346813101532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbGdCo3Sn5_relaxed.cif,-0.37945116,TbGdCo3Sn5,4.1,2.3430749027719964
CrystalFlow-gen,formula_Ti5Sn2_relaxed.cif,0.00012366474,-0.132802904167712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5Sn2_relaxed.cif,-0.28118587,Ti5Sn2,4.857142857142857,2.695423180587601
CrystalFlow-gen,formula_Th3Ge4PdPt3_relaxed.cif,0.0003694147,-0.0958296015803716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th3Ge4PdPt3_relaxed.cif,-0.9694623,Th3Ge4PdPt3,5.454545454545454,2.934547707557995
CrystalFlow-gen,formula_Th2AuS_relaxed.cif,0.000610061,-0.0290019090478801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2AuS_relaxed.cif,-1.4209528,Th2AuS,6.0,0.0
CrystalFlow-gen,formula_TiFeSb_relaxed.cif,-0.001115948,-3.1248877616369763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFeSb_relaxed.cif,-0.40423375,TiFeSb,6.666666666666667,1.885618083164127
CrystalFlow-gen,formula_ThGa2_relaxed.cif,-6.658211e-05,-1.1956690994061627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThGa2_relaxed.cif,-0.5076928,ThGa2,11.333333333333334,0.9428090415820634
CrystalFlow-gen,formula_TbP_relaxed.cif,-0.0018086061,-4.4285832811083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbP_relaxed.cif,-1.599583,TbP,6.0,0.0
CrystalFlow-gen,formula_TbGaAg2_relaxed.cif,-0.0010817759,-0.8565036834470178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbGaAg2_relaxed.cif,-0.344774,TbGaAg2,8.0,0.0
CrystalFlow-gen,formula_Tl4PO3_relaxed.cif,1.0013682,-0.1035215732171673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4PO3_relaxed.cif,-1.4839027,Tl4PO3,1.75,0.9682458365518543
CrystalFlow-gen,formula_TeS2_relaxed.cif,0.0017050654,-0.7114214056419838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeS2_relaxed.cif,-0.51436126,TeS2,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_TlCuSiTe3_relaxed.cif,0.9996029,-0.0727183355454245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlCuSiTe3_relaxed.cif,-0.37085772,TlCuSiTe3,3.0833333333333335,1.3202482931462383
CrystalFlow-gen,formula_Tl2RhO3_relaxed.cif,-0.0005546063,-4.989003246190444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2RhO3_relaxed.cif,-0.8689381,Tl2RhO3,1.8333333333333333,0.6871842709362768
CrystalFlow-gen,formula_TiNi_relaxed.cif,-0.0010189489,-1.6655972338338534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiNi_relaxed.cif,-0.37656373,TiNi,8.0,0.0
CrystalFlow-gen,formula_TlP3(OF2)4_relaxed.cif,1.0026531,-1.3660047276066791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlP3(OF2)4_relaxed.cif,-2.7352552,TlP3(OF2)4,1.5,0.9354143466934853
CrystalFlow-gen,formula_Tm9Si11_relaxed.cif,6.302819e-05,-0.0593099528893003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm9Si11_relaxed.cif,-0.740047,Tm9Si11,4.0,2.701851217221259
CrystalFlow-gen,formula_Ti(VTe2)2_relaxed.cif,-1.7985702e-05,-0.1852039241320522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti(VTe2)2_relaxed.cif,-0.5849887,Ti(VTe2)2,4.142857142857143,0.9147320339189785
CrystalFlow-gen,formula_TiZn6Ni_relaxed.cif,-8.94703e-05,-0.9154139551518478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiZn6Ni_relaxed.cif,-0.2333317,TiZn6Ni,8.75,2.384848003542364
CrystalFlow-gen,formula_TbFe17C_relaxed.cif,-0.00081851706,-0.5988004849425811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbFe17C_relaxed.cif,0.015339464,TbFe17C,5.2105263157894735,3.269942014107172
CrystalFlow-gen,formula_TlGa(MoCl4)2_relaxed.cif,0.9995425,-0.7081674412775677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlGa(MoCl4)2_relaxed.cif,-1.280905,TlGa(MoCl4)2,2.8333333333333335,1.7716909687891083
CrystalFlow-gen,formula_TlCNO_relaxed.cif,1.0028628,-0.0900187663692677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlCNO_relaxed.cif,-0.6808752,TlCNO,2.5,2.0615528128088303
CrystalFlow-gen,formula_Ti8V3Si5_relaxed.cif,0.00024266541,-0.0698614075640364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti8V3Si5_relaxed.cif,-0.58918893,Ti8V3Si5,7.25,1.8540496217739157
CrystalFlow-gen,formula_Ti4Sn2TeO13_relaxed.cif,0.99961746,-2.0459466569742792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4Sn2TeO13_relaxed.cif,-2.6517994,Ti4Sn2TeO13,2.5,1.284523257866513
CrystalFlow-gen,formula_TbCeS2_relaxed.cif,-0.00038775802,-1.388801380797669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCeS2_relaxed.cif,-2.297525,TbCeS2,6.0,0.0
CrystalFlow-gen,formula_Te3I2_relaxed.cif,0.9993671,-0.0179378342666777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te3I2_relaxed.cif,-0.24862503,Te3I2,1.95,0.6689544080129826
CrystalFlow-gen,formula_TiCoCuSn_relaxed.cif,9.933859e-05,-8.488766019157636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCoCuSn_relaxed.cif,-0.24978334,TiCoCuSn,8.0,0.0
CrystalFlow-gen,formula_TeW2Se3_relaxed.cif,-0.00087572634,-5.428807676863033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeW2Se3_relaxed.cif,-0.07066932,TeW2Se3,3.9166666666666665,1.8911342863183696
CrystalFlow-gen,formula_Tl(AuO3)2_relaxed.cif,1.0025945,-0.1756612024235301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl(AuO3)2_relaxed.cif,-0.5955131,Tl(AuO3)2,1.8888888888888888,0.7370277311900889
CrystalFlow-gen,formula_Ti5(OsN4)3_relaxed.cif,-0.0010991804,-0.1053928719987127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5(OsN4)3_relaxed.cif,-0.6827897,Ti5(OsN4)3,3.0,1.1832159566199232
CrystalFlow-gen,formula_Tm10Ga2CoNi5_relaxed.cif,-0.0016385391,-6.605656488747725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm10Ga2CoNi5_relaxed.cif,-0.44844797,Tm10Ga2CoNi5,3.3333333333333335,0.9999999999999999
CrystalFlow-gen,formula_TbPr4Sn5Au6_relaxed.cif,0.0011940524,-0.0252607704517327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbPr4Sn5Au6_relaxed.cif,-0.73992467,TbPr4Sn5Au6,5.3125,1.757795138803154
CrystalFlow-gen,formula_TiGeRu2_relaxed.cif,-0.00035168976,6.744498516987548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiGeRu2_relaxed.cif,-0.67849934,TiGeRu2,8.0,0.0
CrystalFlow-gen,formula_Ti3Fe3NiO11_relaxed.cif,0.9988308,-0.2431638868660222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Fe3NiO11_relaxed.cif,-2.402822,Ti3Fe3NiO11,3.2222222222222223,1.0829771494232183
CrystalFlow-gen,formula_ThSi3Os_relaxed.cif,0.00085192174,-0.2437545211616132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSi3Os_relaxed.cif,-0.6109805,ThSi3Os,6.4,1.8547236990991407
CrystalFlow-gen,formula_TlNO3_relaxed.cif,0.99940383,-0.0786294410343937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlNO3_relaxed.cif,-1.0004104,TlNO3,3.0,3.0983866769659336
CrystalFlow-gen,formula_TmPd_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmPd_relaxed.cif,,TmPd,,
CrystalFlow-gen,formula_Ti2BiS2N_relaxed.cif,-0.0008479208,-0.4952498681340836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2BiS2N_relaxed.cif,-1.3749188,Ti2BiS2N,3.1666666666666665,1.863389981249825
CrystalFlow-gen,formula_Te11W3_relaxed.cif,0.0019382238,-0.0094928830132113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te11W3_relaxed.cif,-0.16209072,Te11W3,2.642857142857143,1.836422876026063
CrystalFlow-gen,formula_Tl5Cr(InSe3)3_relaxed.cif,0.99813247,-0.365335828195226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl5Cr(InSe3)3_relaxed.cif,-0.49776998,Tl5Cr(InSe3)3,2.4444444444444446,1.3425606637327303
CrystalFlow-gen,formula_Te6Mo3WSeS_relaxed.cif,0.13588984,-3.387147918552225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te6Mo3WSeS_relaxed.cif,-0.50066316,Te6Mo3WSeS,3.9166666666666665,1.2555432644432805
CrystalFlow-gen,formula_TlIn2Rh5Se8_relaxed.cif,-0.00022332743,-0.9127499484612271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlIn2Rh5Se8_relaxed.cif,-0.5614151,TlIn2Rh5Se8,3.5,1.3228756555322954
CrystalFlow-gen,formula_Th5In2Bi_relaxed.cif,-0.00014705211,-4.97986328588593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th5In2Bi_relaxed.cif,-0.27584776,Th5In2Bi,12.0,0.0
CrystalFlow-gen,formula_Th(FeAs)2_relaxed.cif,0.00034929812,-1.3058544071552811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th(FeAs)2_relaxed.cif,-0.7085382,Th(FeAs)2,6.0,3.1622776601683795
CrystalFlow-gen,formula_ThGe_relaxed.cif,9.481609e-05,-0.1141084611192952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThGe_relaxed.cif,-0.848048,ThGe,6.0,0.0
CrystalFlow-gen,formula_Th2SeS_relaxed.cif,-0.0018240772,-6.00219173315296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2SeS_relaxed.cif,-1.9017701,Th2SeS,6.0,0.0
CrystalFlow-gen,formula_Ti3Al6Ni5_relaxed.cif,0.00026698783,-0.0377280960036054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Al6Ni5_relaxed.cif,-0.5742159,Ti3Al6Ni5,6.714285714285714,2.050385727772475
CrystalFlow-gen,formula_TbGdIrPt_relaxed.cif,-0.0008196719,-5.097962119605055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbGdIrPt_relaxed.cif,-1.035954,TbGdIrPt,8.0,0.0
CrystalFlow-gen,formula_Te5W4Se3_relaxed.cif,0.11060831,-3.225052691804732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te5W4Se3_relaxed.cif,0.018421307,Te5W4Se3,4.25,1.920286436967152
CrystalFlow-gen,formula_Tm5Ti2Ga2O11_relaxed.cif,1.0003803,-0.0873336097628108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5Ti2Ga2O11_relaxed.cif,-3.2728207,Tm5Ti2Ga2O11,2.75,1.5771810295587503
CrystalFlow-gen,formula_Ti6O11_relaxed.cif,0.0025130138,-0.1624310410207367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti6O11_relaxed.cif,-3.3286183,Ti6O11,2.764705882352941,1.0017286097603764
CrystalFlow-gen,formula_Ti8N7F3_relaxed.cif,0.00040234625,-0.0355791704956198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti8N7F3_relaxed.cif,-2.124502,Ti8N7F3,3.5,1.2133516482134197
CrystalFlow-gen,formula_ThSe_relaxed.cif,-0.0009056926,-0.4518640112419863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSe_relaxed.cif,-1.7088544,ThSe,6.0,0.0
CrystalFlow-gen,formula_TbEuAl6_relaxed.cif,0.00015975535,-0.0146310083133872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbEuAl6_relaxed.cif,-0.38354576,TbEuAl6,6.375,2.7357585785299112
CrystalFlow-gen,formula_Ti2CoOs_relaxed.cif,-0.0012575686,-9.11634062790645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2CoOs_relaxed.cif,-0.5742095,Ti2CoOs,8.0,0.0
CrystalFlow-gen,formula_TiNbCrCo_relaxed.cif,-0.00026826188,-9.32568455354511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiNbCrCo_relaxed.cif,0.097298235,TiNbCrCo,8.0,0.0
CrystalFlow-gen,formula_Ti4V5SiH2_relaxed.cif,-0.001108177,-0.0716906963846417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4V5SiH2_relaxed.cif,-0.2717663,Ti4V5SiH2,4.416666666666667,2.7826346428439996
CrystalFlow-gen,formula_TlV2Fe2Te3S2_relaxed.cif,0.00018908083,-1.5011127665782182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlV2Fe2Te3S2_relaxed.cif,-0.7405243,TlV2Fe2Te3S2,3.1,1.2206555615733703
CrystalFlow-gen,formula_Tm3Sc_relaxed.cif,-0.00083349645,-0.2860231192944727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Sc_relaxed.cif,0.006734118,Tm3Sc,12.0,0.0
CrystalFlow-gen,formula_Tm2Fe6SiGe4_relaxed.cif,-0.00036051497,-0.1393931651380738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Fe6SiGe4_relaxed.cif,-0.34487623,Tm2Fe6SiGe4,5.384615384615385,1.6888075692384732
CrystalFlow-gen,formula_ThAsSe_relaxed.cif,-0.0007908419,-0.0224522876133068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThAsSe_relaxed.cif,-1.4695752,ThAsSe,7.333333333333333,1.699673171197595
CrystalFlow-gen,formula_Ti2In_relaxed.cif,-0.00085728616,-1.163197863414241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2In_relaxed.cif,-0.09603815,Ti2In,12.0,0.0
CrystalFlow-gen,formula_Tl6Hg4S5Cl3_relaxed.cif,0.9998038,-0.0889014689922769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl6Hg4S5Cl3_relaxed.cif,-0.6466961,Tl6Hg4S5Cl3,2.7777777777777777,1.7497795275581802
CrystalFlow-gen,formula_TmFe(NiO2)2_relaxed.cif,0.3924493,-1.2702786390240923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmFe(NiO2)2_relaxed.cif,-1.9002463,TmFe(NiO2)2,4.0,2.1213203435596424
CrystalFlow-gen,formula_TeCl_relaxed.cif,0.99965525,-0.6647545881459426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeCl_relaxed.cif,-0.7540208,TeCl,1.5,0.7637626158259734
CrystalFlow-gen,formula_TbDySi3_relaxed.cif,0.00040047616,-0.0765152969168828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbDySi3_relaxed.cif,-0.71800005,TbDySi3,4.8,3.54400902933387
CrystalFlow-gen,formula_TiVB11Pt3_relaxed.cif,-0.0012843832,-1.307092219298306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiVB11Pt3_relaxed.cif,-0.41848916,TiVB11Pt3,3.875,1.9324531042175384
CrystalFlow-gen,formula_TlCl6_relaxed.cif,0.9978446,-0.3607876882694321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlCl6_relaxed.cif,-0.8510846,TlCl6,1.4285714285714286,0.7284313590846836
CrystalFlow-gen,formula_TlBNF2_relaxed.cif,1.0001467,-6.779867553558831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlBNF2_relaxed.cif,-1.9000564,TlBNF2,1.8,0.9797958971132713
CrystalFlow-gen,formula_ThSiIr_relaxed.cif,0.0015216991,-7.910257088392007e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSiIr_relaxed.cif,-1.114623,ThSiIr,6.0,4.242640687119285
CrystalFlow-gen,formula_Ti4Al7B5Os4_relaxed.cif,-0.0006668046,-2.270356561117999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4Al7B5Os4_relaxed.cif,-0.6007006,Ti4Al7B5Os4,5.05,4.00593309979086
CrystalFlow-gen,formula_Tm5Re2O13_relaxed.cif,0.9981853,-0.0859458607572998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5Re2O13_relaxed.cif,-3.3060887,Tm5Re2O13,3.25,2.0463381929681126
CrystalFlow-gen,formula_TePtO_relaxed.cif,-0.0005703494,-0.1374500014738526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TePtO_relaxed.cif,-0.62637854,TePtO,2.0,0.816496580927726
CrystalFlow-gen,formula_Tm(SiNi)2_relaxed.cif,-0.00094494596,-5.181533279542787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm(SiNi)2_relaxed.cif,-0.8273699,Tm(SiNi)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Ti5VGe2_relaxed.cif,-0.00061926246,-8.859383377858516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5VGe2_relaxed.cif,-0.43418184,Ti5VGe2,9.625,0.9921567416492215
CrystalFlow-gen,formula_TlCuCl3_relaxed.cif,-0.0008450374,-2.404764527719648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlCuCl3_relaxed.cif,-1.0470636,TlCuCl3,4.8,3.919183588453085
CrystalFlow-gen,formula_TiBeCoGe_relaxed.cif,-7.0765615e-05,-3.317951766995773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiBeCoGe_relaxed.cif,-0.48729733,TiBeCoGe,12.0,0.0
CrystalFlow-gen,formula_Ti4Ag2Sn3_relaxed.cif,0.0001809746,-0.0574395529278908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4Ag2Sn3_relaxed.cif,-0.22185789,Ti4Ag2Sn3,11.11111111111111,0.8748897637790901
CrystalFlow-gen,formula_Tm2Zn11_relaxed.cif,-0.0011417978,-0.8839890978765472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Zn11_relaxed.cif,-0.2705638,Tm2Zn11,5.923076923076923,1.4390989949130546
CrystalFlow-gen,formula_TbGa3Ni_relaxed.cif,-0.0018259771,-0.067905790655092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbGa3Ni_relaxed.cif,-0.5724323,TbGa3Ni,5.15,2.920188350089768
CrystalFlow-gen,formula_ThZr3_relaxed.cif,0.00090184435,-6.681710863342863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThZr3_relaxed.cif,0.05298744,ThZr3,12.0,0.0
CrystalFlow-gen,formula_Ti3CrTe4_relaxed.cif,-0.00016773865,-0.0221301169361962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3CrTe4_relaxed.cif,-0.43006304,Ti3CrTe4,4.75,1.3919410907075054
CrystalFlow-gen,formula_Ti2(CrC)7_relaxed.cif,-0.0009611398,-0.1181912952248101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2(CrC)7_relaxed.cif,-0.24842398,Ti2(CrC)7,4.25,1.3919410907075054
CrystalFlow-gen,formula_TmAl2Tc_relaxed.cif,-0.00017048419,-2.017177597609284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmAl2Tc_relaxed.cif,-0.38591552,TmAl2Tc,8.0,2.449489742783178
CrystalFlow-gen,formula_Tl2P(O2F)2_relaxed.cif,1.0025802,-0.3594287269533118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2P(O2F)2_relaxed.cif,-2.0296736,Tl2P(O2F)2,2.3333333333333335,1.3743685418725538
CrystalFlow-gen,formula_TlRuO3_relaxed.cif,0.0070293695,-0.1920606486511261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlRuO3_relaxed.cif,-1.2536523,TlRuO3,2.1,1.1357816691600546
CrystalFlow-gen,formula_TlV2AsO6_relaxed.cif,0.99934494,-0.3079452367977989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlV2AsO6_relaxed.cif,-2.010321,TlV2AsO6,2.05,1.023474474522936
CrystalFlow-gen,formula_TmCoSi2C3_relaxed.cif,0.0011091009,-4.10878232281589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmCoSi2C3_relaxed.cif,-0.29667553,TmCoSi2C3,1.8571428571428572,0.6388765649999398
CrystalFlow-gen,formula_Ti3NiH2_relaxed.cif,-0.0012719817,-0.0281574524874318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3NiH2_relaxed.cif,-0.40749365,Ti3NiH2,2.3333333333333335,0.7453559924999299
CrystalFlow-gen,formula_ThPd_relaxed.cif,0.0008225441,-0.1524481932615779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThPd_relaxed.cif,-0.7085774,ThPd,6.333333333333333,2.8674417556808756
CrystalFlow-gen,formula_Ti2Be9Nb_relaxed.cif,-0.0014371201,-3.2402456921668152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Be9Nb_relaxed.cif,-0.22185709,Ti2Be9Nb,5.333333333333333,2.2484562605386738
CrystalFlow-gen,formula_Tl4CrCu3S10_relaxed.cif,0.00478331,-0.0373277753638254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4CrCu3S10_relaxed.cif,-0.57402986,Tl4CrCu3S10,2.6666666666666665,1.2909944487358056
CrystalFlow-gen,formula_TiNbSi_relaxed.cif,0.00086742267,-0.063595894857358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiNbSi_relaxed.cif,-0.58729225,TiNbSi,6.666666666666667,1.632993161855452
CrystalFlow-gen,formula_ThFeAs2Se_relaxed.cif,0.0027300455,-0.2751528702397384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThFeAs2Se_relaxed.cif,-0.9408469,ThFeAs2Se,4.4,4.029888335921977
CrystalFlow-gen,formula_TiMn2Cu3NiGe2C_relaxed.cif,-0.0005917996,-0.8317993807942299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiMn2Cu3NiGe2C_relaxed.cif,-0.11183135,TiMn2Cu3NiGe2C,5.8,2.993325909419153
CrystalFlow-gen,formula_Tm3In3Cu4_relaxed.cif,1.2539327e-05,-1.8033448184026872e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3In3Cu4_relaxed.cif,-0.35045934,Tm3In3Cu4,4.7,2.4103941586387903
CrystalFlow-gen,formula_Ti2Ga2Ni5_relaxed.cif,-0.00070468336,-1.6741736128676603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Ga2Ni5_relaxed.cif,-0.47813776,Ti2Ga2Ni5,6.722222222222222,1.8500917561496346
CrystalFlow-gen,formula_TbCo5B3_relaxed.cif,-0.0019350573,-1.118056850116062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCo5B3_relaxed.cif,-0.42286536,TbCo5B3,4.055555555555555,2.5706078447242833
CrystalFlow-gen,formula_Tm5FeGe9_relaxed.cif,-0.0006578602,-0.0467764318155895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5FeGe9_relaxed.cif,-0.58491,Tm5FeGe9,3.3333333333333335,1.8856180831641267
CrystalFlow-gen,formula_TmFe5Ge6_relaxed.cif,1.7039478e-05,-0.0544659353843198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmFe5Ge6_relaxed.cif,-0.17221178,TmFe5Ge6,6.083333333333333,2.177855724228663
CrystalFlow-gen,formula_Ti3B_relaxed.cif,-0.0010625571,-2.8765252189200288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3B_relaxed.cif,-0.41663617,Ti3B,6.0,3.6742346141747673
CrystalFlow-gen,formula_ThF3_relaxed.cif,0.0037114918,-0.5679923228444644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThF3_relaxed.cif,-4.315343,ThF3,5.5,1.5
CrystalFlow-gen,formula_Tm2CdAg_relaxed.cif,-0.0007257275,-6.759048453464941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2CdAg_relaxed.cif,-0.3306365,Tm2CdAg,8.0,0.0
CrystalFlow-gen,formula_Tm4Ti2FeO13_relaxed.cif,0.9990587,-0.20160314638672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm4Ti2FeO13_relaxed.cif,-3.284575,Tm4Ti2FeO13,2.65,1.9045996954740907
CrystalFlow-gen,formula_Ti3Pb5S12_relaxed.cif,0.9993876,-0.4337023461905694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Pb5S12_relaxed.cif,-1.1874306,Ti3Pb5S12,2.75,1.6393596310755
CrystalFlow-gen,formula_Th3As4Pt7_relaxed.cif,-0.0003331676,-0.2821302638707952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th3As4Pt7_relaxed.cif,-1.0181056,Th3As4Pt7,4.642857142857143,1.9496205805651687
CrystalFlow-gen,formula_ThSnAu2_relaxed.cif,0.0006987862,-4.223922035820463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSnAu2_relaxed.cif,-0.5882899,ThSnAu2,8.0,0.0
CrystalFlow-gen,formula_TcSnPd2_relaxed.cif,0.0004852116,-0.2877011948386903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TcSnPd2_relaxed.cif,-0.23131391,TcSnPd2,12.0,0.0
CrystalFlow-gen,formula_TmCd_relaxed.cif,-0.001380261,-6.537971220299864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmCd_relaxed.cif,-0.28962392,TmCd,8.0,0.0
CrystalFlow-gen,formula_Ti3PN_relaxed.cif,-0.0018802881,-2.2494865382916385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3PN_relaxed.cif,-1.3651112,Ti3PN,3.2,2.039607805437114
CrystalFlow-gen,formula_ThNpSnPd_relaxed.cif,0.0016469024,-0.0722887216838234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThNpSnPd_relaxed.cif,-0.45751494,ThNpSnPd,3.75,1.7853571071357126
CrystalFlow-gen,formula_Ti2MnIr_relaxed.cif,-0.0018376485,-1.4596342139992098e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2MnIr_relaxed.cif,-0.7215917,Ti2MnIr,8.0,0.0
CrystalFlow-gen,formula_ThSn_relaxed.cif,0.0017298423,-0.0073782396388729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSn_relaxed.cif,-0.62907594,ThSn,7.333333333333333,1.247219128924647
CrystalFlow-gen,formula_TiFe2Ge_relaxed.cif,-0.00037121773,-9.589742433856581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFe2Ge_relaxed.cif,-0.4426705,TiFe2Ge,8.0,0.0
CrystalFlow-gen,formula_Tm9O11_relaxed.cif,1.0008981,-0.0384644250884633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm9O11_relaxed.cif,-3.6965373,Tm9O11,4.05,0.739932429347437
CrystalFlow-gen,formula_TbMn12_relaxed.cif,-0.0026682578,-0.084133131272893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbMn12_relaxed.cif,-0.0034486353,TbMn12,5.384615384615385,2.1675388928623645
CrystalFlow-gen,formula_TmGe_relaxed.cif,-0.00029551238,-0.0453842426644788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmGe_relaxed.cif,-0.82221186,TmGe,4.2,2.181742422927143
CrystalFlow-gen,formula_TeP2SI2_relaxed.cif,1.0010717,-0.6040187848858285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeP2SI2_relaxed.cif,-0.3625352,TeP2SI2,1.6666666666666667,0.9428090415820634
CrystalFlow-gen,formula_ThPdC_relaxed.cif,0.000540223,-0.8861844800912233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThPdC_relaxed.cif,-0.4813532,ThPdC,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Tl2Se2O_relaxed.cif,1.0008919,-0.0968439666005129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2Se2O_relaxed.cif,-0.74310017,Tl2Se2O,1.4666666666666666,0.618241233033047
CrystalFlow-gen,formula_Tl2BrO3_relaxed.cif,0.05457768,-0.7989334461254138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2BrO3_relaxed.cif,-0.88803184,Tl2BrO3,3.3333333333333335,1.7950549357115015
CrystalFlow-gen,formula_TiFeTe_relaxed.cif,-0.0003197044,-1.432310353944261e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFeTe_relaxed.cif,-0.50132525,TiFeTe,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Th3Al3ReIr3_relaxed.cif,0.0013595484,-0.0224264895351735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th3Al3ReIr3_relaxed.cif,-0.7727071,Th3Al3ReIr3,5.4,2.1540659228538015
CrystalFlow-gen,formula_TiRu_relaxed.cif,-0.0008210167,4.799196093813137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiRu_relaxed.cif,-0.72247005,TiRu,8.0,0.0
CrystalFlow-gen,formula_TbCe_relaxed.cif,-0.00042904913,-4.5870304347161e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCe_relaxed.cif,0.06610654,TbCe,12.0,0.0
CrystalFlow-gen,formula_Te2MoW3(Se2S)2_relaxed.cif,0.24721931,-3.1149094550544256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2MoW3(Se2S)2_relaxed.cif,-0.7196754,Te2MoW3(Se2S)2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Tm5Al5As8_relaxed.cif,0.0001418814,-2.571055655452258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5Al5As8_relaxed.cif,-0.78592277,Tm5Al5As8,4.055555555555555,1.715038782270348
CrystalFlow-gen,formula_Tm2GaO4_relaxed.cif,1.0000844,-5.668543704485897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2GaO4_relaxed.cif,-3.4416049,Tm2GaO4,3.5714285714285716,1.5907898179514348
CrystalFlow-gen,formula_Ti3Cr5FeSi5_relaxed.cif,-0.00021794066,-1.0348463384867623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Cr5FeSi5_relaxed.cif,-0.38779676,Ti3Cr5FeSi5,5.571428571428571,2.1618208500602223
CrystalFlow-gen,formula_Tm4Ga3(AsPd2)3_relaxed.cif,2.7380884e-05,-0.3968884167659704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm4Ga3(AsPd2)3_relaxed.cif,-0.9611044,Tm4Ga3(AsPd2)3,5.125,1.899835519196333
CrystalFlow-gen,formula_Ti2BeAg2Au_relaxed.cif,-0.00018208474,-0.0607244146804763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2BeAg2Au_relaxed.cif,-0.1886169,Ti2BeAg2Au,8.666666666666666,3.5901098714230026
CrystalFlow-gen,formula_TiAg3_relaxed.cif,-0.00083012506,-1.0260856602809357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiAg3_relaxed.cif,0.061424926,TiAg3,12.0,0.0
CrystalFlow-gen,formula_Tm2Lu3(InNi)2_relaxed.cif,-0.0006305799,-0.0358220665988437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Lu3(InNi)2_relaxed.cif,-0.45569032,Tm2Lu3(InNi)2,4.333333333333333,1.8257418583505538
CrystalFlow-gen,formula_TlBiPd2_relaxed.cif,-0.0021028034,-0.8861626278256807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlBiPd2_relaxed.cif,-0.27210855,TlBiPd2,8.0,1.0
CrystalFlow-gen,formula_Ti2Cr(GePd2)2_relaxed.cif,-0.00089846924,-0.0852757753212315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Cr(GePd2)2_relaxed.cif,-0.53284824,Ti2Cr(GePd2)2,8.222222222222221,3.0469576001782417
CrystalFlow-gen,formula_TiGa4Ni_relaxed.cif,-0.001963403,-9.21588939407027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiGa4Ni_relaxed.cif,-0.39341044,TiGa4Ni,10.666666666666666,1.3743685418725535
CrystalFlow-gen,formula_Th2CoGe3_relaxed.cif,0.00029679388,-0.0450932968117601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2CoGe3_relaxed.cif,-0.6212403,Th2CoGe3,2.6666666666666665,1.8856180831641267
CrystalFlow-gen,formula_TbYb3In4O12_relaxed.cif,0.9989494,-0.0663448719393008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbYb3In4O12_relaxed.cif,-2.6314082,TbYb3In4O12,3.25,1.4448183276799889
CrystalFlow-gen,formula_TbTmCdAg_relaxed.cif,-0.00091099367,-6.865493800411568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbTmCdAg_relaxed.cif,-0.3285007,TbTmCdAg,8.0,0.0
CrystalFlow-gen,formula_TiFe(MoO3)2_relaxed.cif,1.0000798,-0.8210809609312899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFe(MoO3)2_relaxed.cif,-2.0418925,TiFe(MoO3)2,3.1,1.7
CrystalFlow-gen,formula_Ti(NiO2)2_relaxed.cif,1.0021783,-1.3964579039535163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti(NiO2)2_relaxed.cif,-2.0140214,Ti(NiO2)2,4.285714285714286,1.6659862556700857
CrystalFlow-gen,formula_Ti5Nb5P6_relaxed.cif,-0.00028089806,-0.0339948399143044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5Nb5P6_relaxed.cif,-1.0333116,Ti5Nb5P6,5.375,1.6153559979150107
CrystalFlow-gen,formula_ThNb2B5_relaxed.cif,0.0017773062,-0.1009914600070901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThNb2B5_relaxed.cif,-0.6548382,ThNb2B5,3.5,2.179449471770337
CrystalFlow-gen,formula_TiReTcW_relaxed.cif,-0.0003776364,-1.3995213061981417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiReTcW_relaxed.cif,-0.34395057,TiReTcW,8.0,0.0
CrystalFlow-gen,formula_Th2TeN2_relaxed.cif,1.000138,-0.5886422492129192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2TeN2_relaxed.cif,-1.9540483,Th2TeN2,4.8,1.6
CrystalFlow-gen,formula_TbSb2AsO6_relaxed.cif,0.99897957,-1.035316805499082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbSb2AsO6_relaxed.cif,-2.2009766,TbSb2AsO6,1.8,1.2489995996796797
CrystalFlow-gen,formula_Ti10AlCr4Sb3_relaxed.cif,-0.00035735965,-1.268085310566708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti10AlCr4Sb3_relaxed.cif,-0.24974275,Ti10AlCr4Sb3,7.888888888888889,2.6223163824902103
CrystalFlow-gen,formula_TbCu8Sn3_relaxed.cif,-0.000547912,-0.0309818778699782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCu8Sn3_relaxed.cif,-0.10864994,TbCu8Sn3,6.583333333333333,2.43099202430247
CrystalFlow-gen,formula_TbYb3Mg2Se7S_relaxed.cif,0.9161701,-0.0940723626107361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbYb3Mg2Se7S_relaxed.cif,-1.6902283,TbYb3Mg2Se7S,2.642857142857143,1.3942300925673667
CrystalFlow-gen,formula_Te2As_relaxed.cif,0.0006420538,-0.3099800634754022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2As_relaxed.cif,-0.12835681,Te2As,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_Th7N9_relaxed.cif,0.99977386,-0.0244585162177416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th7N9_relaxed.cif,-1.7833847,Th7N9,3.8125,1.2358574958303243
CrystalFlow-gen,formula_Tm6As5Pd7_relaxed.cif,-0.0001261048,-0.0072419219637505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm6As5Pd7_relaxed.cif,-1.118985,Tm6As5Pd7,4.888888888888889,1.9116278371205837
CrystalFlow-gen,formula_Th2Se7O_relaxed.cif,0.0010325685,-0.583003343852127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2Se7O_relaxed.cif,-1.5057328,Th2Se7O,1.8,1.16619037896906
CrystalFlow-gen,formula_TbEu3WAu4S9_relaxed.cif,0.0037355274,-0.0330450499984856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbEu3WAu4S9_relaxed.cif,-1.3950255,TbEu3WAu4S9,2.388888888888889,1.5325682471259692
CrystalFlow-gen,formula_Tm2IrF_relaxed.cif,-0.00059707835,-1.5626567500870712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2IrF_relaxed.cif,-2.0717127,Tm2IrF,4.0,2.449489742783178
CrystalFlow-gen,formula_Tl4SbTe3_relaxed.cif,0.99699056,-0.1548121130810197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4SbTe3_relaxed.cif,-0.27064428,Tl4SbTe3,3.375,2.1758618981911515
CrystalFlow-gen,formula_Th2Au5_relaxed.cif,0.0010008812,-0.80752690139829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2Au5_relaxed.cif,-0.67149866,Th2Au5,10.285714285714286,1.2777531299998799
CrystalFlow-gen,formula_Te2Au3(SeI)2_relaxed.cif,0.9580809,-0.3678145454053514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2Au3(SeI)2_relaxed.cif,-0.29023775,Te2Au3(SeI)2,2.6666666666666665,1.0540925533894598
CrystalFlow-gen,formula_Tm2GaAg_relaxed.cif,-0.00041726604,-4.453819011188168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2GaAg_relaxed.cif,-0.471585,Tm2GaAg,8.0,0.0
CrystalFlow-gen,formula_TmC4_relaxed.cif,0.0032963455,-0.617202543281646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmC4_relaxed.cif,-0.01758653,TmC4,2.9,1.8681541692269406
CrystalFlow-gen,formula_Tm(MgGe2)2_relaxed.cif,-0.0014565587,-0.7435550215176705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm(MgGe2)2_relaxed.cif,-0.3360626,Tm(MgGe2)2,6.571428571428571,1.5907898179514348
CrystalFlow-gen,formula_Tm2CuNi3_relaxed.cif,-0.0005305223,-8.046293165956793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2CuNi3_relaxed.cif,-0.43835708,Tm2CuNi3,5.333333333333333,0.4714045207910317
CrystalFlow-gen,formula_TiZnHg4_relaxed.cif,-0.0019339658,-0.427618293153528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiZnHg4_relaxed.cif,-0.036943913,TiZnHg4,7.0,1.9148542155126762
CrystalFlow-gen,formula_Tm5P2Pd5_relaxed.cif,-0.00048215315,-0.0549075252353915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5P2Pd5_relaxed.cif,-1.1329982,Tm5P2Pd5,4.75,2.0866640042581523
CrystalFlow-gen,formula_TeS3(IBr2)2_relaxed.cif,0.99993587,-0.1716154489235586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeS3(IBr2)2_relaxed.cif,-0.4316706,TeS3(IBr2)2,1.3,0.45825756949558394
CrystalFlow-gen,formula_TePtO4_relaxed.cif,0.0034548156,-0.123277800321075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TePtO4_relaxed.cif,-1.2041255,TePtO4,2.5833333333333335,0.9537935951882999
CrystalFlow-gen,formula_TlTcO3_relaxed.cif,0.99812233,-1.0604470414122027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlTcO3_relaxed.cif,-1.6191938,TlTcO3,2.4,1.3564659966250538
CrystalFlow-gen,formula_TmCdPd2_relaxed.cif,-0.000655517,-4.542841252314352e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmCdPd2_relaxed.cif,-0.75639427,TmCdPd2,8.0,0.0
CrystalFlow-gen,formula_Tm3O4_relaxed.cif,1.001218,-1.663651819575395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3O4_relaxed.cif,-3.6658432,Tm3O4,2.857142857142857,1.5518257844571737
CrystalFlow-gen,formula_Tm5Sn3_relaxed.cif,0.00066530704,-0.0414421578244523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5Sn3_relaxed.cif,-0.60042626,Tm5Sn3,6.4375,1.8016919131749467
CrystalFlow-gen,formula_Ti2Cd2MoO11_relaxed.cif,0.99708533,-0.944814503665004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Cd2MoO11_relaxed.cif,-2.1054442,Ti2Cd2MoO11,1.9375,1.248436522214886
CrystalFlow-gen,formula_TmCr3Mo2_relaxed.cif,-0.0010880269,-6.359996805028365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmCr3Mo2_relaxed.cif,0.09550455,TmCr3Mo2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Ti2Zn5O7_relaxed.cif,0.9986365,-2.5378117841013057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Zn5O7_relaxed.cif,-2.15639,Ti2Zn5O7,3.5,0.9063269671749657
CrystalFlow-gen,formula_TbFe(BO3)2_relaxed.cif,0.999864,-0.5087080796285459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbFe(BO3)2_relaxed.cif,-2.833858,TbFe(BO3)2,2.35,1.5256146302392357
CrystalFlow-gen,formula_Tm3Al8Co_relaxed.cif,0.00018596649,-1.0747605384887308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Al8Co_relaxed.cif,-0.48597094,Tm3Al8Co,5.5,2.7838821814150108
CrystalFlow-gen,formula_ThTi2Sb3_relaxed.cif,-0.0011596009,-1.2605305067586912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThTi2Sb3_relaxed.cif,-0.75562227,ThTi2Sb3,6.666666666666667,0.4714045207910317
CrystalFlow-gen,formula_Ti5(FeP)2_relaxed.cif,-0.0011398718,-4.374637339959033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5(FeP)2_relaxed.cif,-0.81158364,Ti5(FeP)2,4.222222222222222,1.7497795275581802
CrystalFlow-gen,formula_TeMoWSe2S_relaxed.cif,-0.00060663,-2.991852218986189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeMoWSe2S_relaxed.cif,-0.74522126,TeMoWSe2S,3.3333333333333335,1.5456030825826175
CrystalFlow-gen,formula_TiBe6_relaxed.cif,-0.0020565465,-4.781323093350987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiBe6_relaxed.cif,-0.19335052,TiBe6,5.5,1.4015297764534702
CrystalFlow-gen,formula_TiFeN_relaxed.cif,-0.0019225143,-3.683347227014896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFeN_relaxed.cif,-0.95303774,TiFeN,3.7777777777777777,1.617802197617893
CrystalFlow-gen,formula_TiVRuRh_relaxed.cif,-0.00039359927,-0.060430141033101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiVRuRh_relaxed.cif,-0.54953504,TiVRuRh,7.0,1.0
CrystalFlow-gen,formula_Ti2Cu7S5_relaxed.cif,0.0016535446,-0.0300343113220825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Cu7S5_relaxed.cif,-0.7883965,Ti2Cu7S5,4.142857142857143,0.9147320339189785
CrystalFlow-gen,formula_Tm10(BiPt)3_relaxed.cif,-0.00043225288,-0.0041121733036673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm10(BiPt)3_relaxed.cif,-0.86647666,Tm10(BiPt)3,3.8125,2.4803918541230536
CrystalFlow-gen,formula_ThInGa_relaxed.cif,0.00047609955,-0.0328984689588544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThInGa_relaxed.cif,-0.4236704,ThInGa,4.0,1.4142135623730951
CrystalFlow-gen,formula_Tm10RuPb6_relaxed.cif,-0.0004123859,-0.0205585346081169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm10RuPb6_relaxed.cif,-0.4683849,Tm10RuPb6,4.176470588235294,2.0069084834390565
CrystalFlow-gen,formula_TiPd2Rh_relaxed.cif,-0.00094647333,-9.486935322047005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiPd2Rh_relaxed.cif,-0.6539705,TiPd2Rh,12.0,0.0
CrystalFlow-gen,formula_Tm(NiGe)2_relaxed.cif,5.427748e-06,-2.48481731857846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm(NiGe)2_relaxed.cif,-0.6275278,Tm(NiGe)2,4.2,1.9390719429665317
CrystalFlow-gen,formula_TiFe13CoC_relaxed.cif,-0.001062125,-0.0057977889109551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFe13CoC_relaxed.cif,-0.050573453,TiFe13CoC,5.3125,3.459023525505428
CrystalFlow-gen,formula_Tl4SCl2_relaxed.cif,0.9997109,-0.9182711551213107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4SCl2_relaxed.cif,-0.9268255,Tl4SCl2,2.7142857142857144,1.0301575072754257
CrystalFlow-gen,formula_TmFe5(BC)2_relaxed.cif,-2.4285167e-05,-8.62849776776919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmFe5(BC)2_relaxed.cif,-0.25153616,TmFe5(BC)2,2.9,1.044030650891055
CrystalFlow-gen,formula_TbCo3B_relaxed.cif,-0.001006078,-1.7657673678753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCo3B_relaxed.cif,-0.32988584,TbCo3B,4.8,2.4819347291981715
CrystalFlow-gen,formula_TmAgSn_relaxed.cif,-0.00013529882,-0.0262647347730894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmAgSn_relaxed.cif,-0.55889416,TmAgSn,5.666666666666667,1.247219128924647
CrystalFlow-gen,formula_Te2Mo2O11_relaxed.cif,0.99912953,-0.9333075818555752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2Mo2O11_relaxed.cif,-1.63842,Te2Mo2O11,1.7333333333333334,0.7717224601860151
CrystalFlow-gen,formula_TbMn5Al3GaSi3_relaxed.cif,-0.0006663203,-0.6974857744109816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbMn5Al3GaSi3_relaxed.cif,-0.3719998,TbMn5Al3GaSi3,4.846153846153846,1.6569737868106167
CrystalFlow-gen,formula_Ti3SnO8_relaxed.cif,1.0013213,-1.6131011586276551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3SnO8_relaxed.cif,-2.995382,Ti3SnO8,2.4166666666666665,1.0374916331657278
CrystalFlow-gen,formula_ThZrInN2_relaxed.cif,-0.001901377,-0.2299624460646891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThZrInN2_relaxed.cif,-1.3603499,ThZrInN2,2.4,1.8547236990991407
CrystalFlow-gen,formula_Ti3CuCO5_relaxed.cif,0.0008492097,-1.232985847835616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3CuCO5_relaxed.cif,-2.2868445,Ti3CuCO5,3.0,1.2649110640673518
CrystalFlow-gen,formula_TmRh_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmRh_relaxed.cif,,TmRh,,
CrystalFlow-gen,formula_Ti5Mn4N3_relaxed.cif,-0.0026425496,-0.0650860946336961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5Mn4N3_relaxed.cif,-0.8806578,Ti5Mn4N3,2.5,1.118033988749895
CrystalFlow-gen,formula_Tm2Co3Si2Ge3_relaxed.cif,5.671382e-05,-0.0592408178689597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Co3Si2Ge3_relaxed.cif,-0.6300699,Tm2Co3Si2Ge3,5.9,3.176476034853718
CrystalFlow-gen,formula_TeAu_relaxed.cif,0.00035247207,-0.3413816246612036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeAu_relaxed.cif,-0.08120658,TeAu,4.666666666666667,0.7453559924999298
CrystalFlow-gen,formula_TmMgAgRu_relaxed.cif,-0.0012741499,-6.55281658485375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmMgAgRu_relaxed.cif,-0.25406033,TmMgAgRu,8.0,0.0
CrystalFlow-gen,formula_Te3Mo2WS2_relaxed.cif,-0.0018633455,-4.558813414021375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te3Mo2WS2_relaxed.cif,-0.5767858,Te3Mo2WS2,3.25,1.7853571071357126
CrystalFlow-gen,formula_ThNiSb_relaxed.cif,0.00070061535,-0.0338687170806154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThNiSb_relaxed.cif,-0.90052545,ThNiSb,4.333333333333333,1.247219128924647
CrystalFlow-gen,formula_TbMn2SiGe_relaxed.cif,-0.0010289252,-0.2458900727662121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbMn2SiGe_relaxed.cif,-0.46413675,TbMn2SiGe,5.6,4.409081537009721
CrystalFlow-gen,formula_Th3Pd_relaxed.cif,0.0015961006,-1.1784426592836754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th3Pd_relaxed.cif,-0.36425957,Th3Pd,3.375,2.54644359843292
CrystalFlow-gen,formula_Tm3Si5Rh_relaxed.cif,0.00036554039,-0.0580491951726083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Si5Rh_relaxed.cif,-0.7726985,Tm3Si5Rh,5.111111111111111,2.6434171674156266
CrystalFlow-gen,formula_TmCdRh2_relaxed.cif,-0.0017136037,-6.49640390347813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmCdRh2_relaxed.cif,-0.6474549,TmCdRh2,8.0,0.0
CrystalFlow-gen,formula_TbSiAg_relaxed.cif,6.400794e-05,-3.745199085695193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbSiAg_relaxed.cif,-0.5974482,TbSiAg,6.0,4.242640687119285
CrystalFlow-gen,formula_TePb3F4_relaxed.cif,0.99932265,-0.9216076357129634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TePb3F4_relaxed.cif,-2.1799126,TePb3F4,2.75,0.6614378277661477
CrystalFlow-gen,formula_TmGe2_relaxed.cif,-0.0006466396,-0.0042607227449187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmGe2_relaxed.cif,-0.5947392,TmGe2,4.333333333333333,3.299831645537222
CrystalFlow-gen,formula_Ti3(Ga3Co)2_relaxed.cif,-0.0009234287,-0.0750827188516555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3(Ga3Co)2_relaxed.cif,-0.4362244,Ti3(Ga3Co)2,6.0,3.330301651638946
CrystalFlow-gen,formula_TmAl2Ga_relaxed.cif,0.00015943497,-2.304924548449094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmAl2Ga_relaxed.cif,-0.44664913,TmAl2Ga,6.5,4.330127018922194
CrystalFlow-gen,formula_Te6Mo2WSe_relaxed.cif,-0.0031485148,-3.984225162357195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te6Mo2WSe_relaxed.cif,0.065869704,Te6Mo2WSe,4.5,2.0124611797498106
CrystalFlow-gen,formula_Te6MoW3Se2_relaxed.cif,-0.0025171489,-3.7951008129721737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te6MoW3Se2_relaxed.cif,-0.24980122,Te6MoW3Se2,4.5,1.5
CrystalFlow-gen,formula_Tm11Ir7_relaxed.cif,-0.00055730715,-5.6436561758403794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm11Ir7_relaxed.cif,-0.8533906,Tm11Ir7,4.333333333333333,1.632993161855452
CrystalFlow-gen,formula_Tm2Co3Sn_relaxed.cif,-0.00087765977,-0.0395585484995063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Co3Sn_relaxed.cif,-0.34620932,Tm2Co3Sn,4.0,2.70801280154532
CrystalFlow-gen,formula_TcBi3(ClO3)2_relaxed.cif,0.99948907,-2.7304280680022046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TcBi3(ClO3)2_relaxed.cif,-1.6958729,TcBi3(ClO3)2,1.8333333333333333,1.0671873729054748
CrystalFlow-gen,formula_TbIrRh_relaxed.cif,-0.00011945143,-6.0487725377447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbIrRh_relaxed.cif,-0.7783476,TbIrRh,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Ti4Mn6VSi_relaxed.cif,-0.001856152,-0.0427990227243279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4Mn6VSi_relaxed.cif,-0.37479067,Ti4Mn6VSi,8.583333333333334,4.768967975941498
CrystalFlow-gen,formula_Tm3Mg_relaxed.cif,-0.0003666468,-0.0266054523134186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Mg_relaxed.cif,0.013682559,Tm3Mg,9.5,1.5
CrystalFlow-gen,formula_TbNiPdSe2_relaxed.cif,-0.00048718601,-0.0302088888405591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbNiPdSe2_relaxed.cif,-1.1430913,TbNiPdSe2,4.0,1.5491933384829668
CrystalFlow-gen,formula_Tl2Co(CuO2)5_relaxed.cif,-0.0015175678,-0.6978807039042904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2Co(CuO2)5_relaxed.cif,-1.0060583,Tl2Co(CuO2)5,3.0555555555555554,1.1772011166898382
CrystalFlow-gen,formula_Ti2VO4_relaxed.cif,-0.00030595064,-0.1763915027391459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2VO4_relaxed.cif,-2.9208498,Ti2VO4,4.857142857142857,0.9897433186107871
CrystalFlow-gen,formula_Tl5Co3O7F2_relaxed.cif,1.0011127,-0.0466423432308828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl5Co3O7F2_relaxed.cif,-1.3084165,Tl5Co3O7F2,2.4705882352941178,1.1939872429520257
CrystalFlow-gen,formula_TmFe2_relaxed.cif,-0.0002368018,-1.4727145529599564e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmFe2_relaxed.cif,-0.13169865,TmFe2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Ti2Ga3Pt_relaxed.cif,9.673089e-05,-0.0396681116313561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Ga3Pt_relaxed.cif,-0.62360215,Ti2Ga3Pt,8.666666666666666,1.8856180831641267
CrystalFlow-gen,formula_TbZrZn11_relaxed.cif,-0.0019430444,-1.553922143664567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbZrZn11_relaxed.cif,-0.2656376,TbZrZn11,5.615384615384615,1.7775723089678994
CrystalFlow-gen,formula_TlPb2F6_relaxed.cif,1.0000172,-8.025608837445125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlPb2F6_relaxed.cif,-2.52018,TlPb2F6,4.666666666666667,2.494438257849294
CrystalFlow-gen,formula_Tl2AsO2F5_relaxed.cif,1.0015709,-0.3983081136393468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2AsO2F5_relaxed.cif,-2.0320723,Tl2AsO2F5,2.1,1.6401219466856727
CrystalFlow-gen,formula_TmAg_relaxed.cif,-0.00017804652,-6.659206482353948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmAg_relaxed.cif,-0.3472857,TmAg,8.0,0.0
CrystalFlow-gen,formula_TiMn2W_relaxed.cif,-0.0013334677,-4.255863051610124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiMn2W_relaxed.cif,-0.2285741,TiMn2W,8.0,0.0
CrystalFlow-gen,formula_ThBi3_relaxed.cif,-0.0010468401,-4.526522751573161e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThBi3_relaxed.cif,-0.38398254,ThBi3,12.0,0.0
CrystalFlow-gen,formula_Ti2Sn2H4WO11_relaxed.cif,0.9994066,-0.3237422409976971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Sn2H4WO11_relaxed.cif,-2.1655867,Ti2Sn2H4WO11,2.4,1.5297058540778357
CrystalFlow-gen,formula_Tm3AlMoO9_relaxed.cif,1.0001284,-0.5501287444506912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3AlMoO9_relaxed.cif,-3.3025153,Tm3AlMoO9,2.357142857142857,1.7569105537498348
CrystalFlow-gen,formula_Ti3(InNi3)4_relaxed.cif,-6.0852617e-05,-1.1790659915438237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3(InNi3)4_relaxed.cif,-0.33740196,Ti3(InNi3)4,7.421052631578948,1.5326547135327406
CrystalFlow-gen,formula_Th3(Ga2Pd)2_relaxed.cif,0.00039678067,-0.004183285902808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th3(Ga2Pd)2_relaxed.cif,-0.7631557,Th3(Ga2Pd)2,6.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Tm7Pd3_relaxed.cif,-0.0002803132,-0.0449515864415843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm7Pd3_relaxed.cif,-0.59611386,Tm7Pd3,3.7,1.7349351572897473
CrystalFlow-gen,formula_TbHo3(Ga2Ag)2_relaxed.cif,-1.7769635e-06,-0.562675759896077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbHo3(Ga2Ag)2_relaxed.cif,-0.58482844,TbHo3(Ga2Ag)2,4.4,2.7640549922170505
CrystalFlow-gen,formula_Tm3Mg2(MnCl5)2_relaxed.cif,0.0033330694,-0.1337181278020991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Mg2(MnCl5)2_relaxed.cif,-1.972433,Tm3Mg2(MnCl5)2,3.2941176470588234,1.4043925160368613
CrystalFlow-gen,formula_Tm2NiRu_relaxed.cif,-0.000502754,-7.503163004406456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2NiRu_relaxed.cif,-0.47643784,Tm2NiRu,8.0,0.0
CrystalFlow-gen,formula_Tm5Lu3_relaxed.cif,-0.0005783029,-0.0386380517937795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5Lu3_relaxed.cif,0.029744431,Tm5Lu3,7.5,1.5
CrystalFlow-gen,formula_Th4SnGe3Rh4_relaxed.cif,0.0008192584,-0.0538428302149171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th4SnGe3Rh4_relaxed.cif,-0.8957759,Th4SnGe3Rh4,4.25,2.1262251370288454
CrystalFlow-gen,formula_Th2Ga2GeO2_relaxed.cif,-0.00017245859,-0.0934745207838833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2Ga2GeO2_relaxed.cif,-2.1281698,Th2Ga2GeO2,4.0,0.0
CrystalFlow-gen,formula_Te5MoW3Se2S_relaxed.cif,-0.00067940727,-3.404432906700684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te5MoW3Se2S_relaxed.cif,-0.46689072,Te5MoW3Se2S,4.333333333333333,1.4337208778404378
CrystalFlow-gen,formula_Ti3Al8P3_relaxed.cif,3.619492e-05,-3.120099171003412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Al8P3_relaxed.cif,-0.44999644,Ti3Al8P3,5.5,3.064776850417848
CrystalFlow-gen,formula_TbP4_relaxed.cif,0.9996747,-0.0248125997682822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbP4_relaxed.cif,-0.6066009,TbP4,3.15,2.17428149051589
CrystalFlow-gen,formula_TiSiRh2_relaxed.cif,-0.00041410327,-9.41347923394924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiSiRh2_relaxed.cif,-0.8422893,TiSiRh2,12.0,0.0
CrystalFlow-gen,formula_Ti7O13_relaxed.cif,1.0024046,-0.1655891722843362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti7O13_relaxed.cif,-3.3630404,Ti7O13,2.9,1.0440306508910548
CrystalFlow-gen,formula_Ti2Al5Ru2_relaxed.cif,-0.00047824532,-0.0395050018996935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Al5Ru2_relaxed.cif,-0.5994351,Ti2Al5Ru2,8.38888888888889,1.1124991330278213
CrystalFlow-gen,formula_TiSiSn_relaxed.cif,0.0006851889,-3.322513924153972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiSiSn_relaxed.cif,-0.45482653,TiSiSn,3.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_TbYbIn3Ir_relaxed.cif,0.00146598,-0.8700473741478233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbYbIn3Ir_relaxed.cif,-0.55371296,TbYbIn3Ir,4.583333333333333,1.846543317180028
CrystalFlow-gen,formula_Tl2Co5F11_relaxed.cif,1.0017725,-0.6636865510174969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2Co5F11_relaxed.cif,-2.1515238,Tl2Co5F11,2.9444444444444446,1.1290223018278651
CrystalFlow-gen,formula_Tm2CoPbI_relaxed.cif,-0.00016731396,-1.5110853585443365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2CoPbI_relaxed.cif,-0.6504069,Tm2CoPbI,4.0,2.756809750418044
CrystalFlow-gen,formula_Tl2PtCl5_relaxed.cif,0.99988854,-0.2992189515482878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2PtCl5_relaxed.cif,-1.1373515,Tl2PtCl5,2.125,1.5360257159305635
CrystalFlow-gen,formula_TbYb3_relaxed.cif,-0.0007256344,-7.308290778868692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbYb3_relaxed.cif,0.05072908,TbYb3,12.0,0.0
CrystalFlow-gen,formula_ThSnRh2_relaxed.cif,0.000195615,-1.5764178128550768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSnRh2_relaxed.cif,-0.8799399,ThSnRh2,7.0,0.7071067811865476
CrystalFlow-gen,formula_Th2GeAu_relaxed.cif,0.0012870207,-0.355732851859778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2GeAu_relaxed.cif,-0.6548128,Th2GeAu,5.5,2.8722813232690143
CrystalFlow-gen,formula_TmB3Os2W3_relaxed.cif,0.0015031137,-0.0065569485592495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmB3Os2W3_relaxed.cif,-0.3107862,TmB3Os2W3,2.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_TiIr_relaxed.cif,-0.001041472,-1.5355708486385835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiIr_relaxed.cif,-0.8961314,TiIr,12.0,0.0
CrystalFlow-gen,formula_TlSbO3_relaxed.cif,0.0047903694,-1.441692627381996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlSbO3_relaxed.cif,-1.6059508,TlSbO3,4.8,3.919183588453085
CrystalFlow-gen,formula_Tm2Al3Ir7Pt5_relaxed.cif,-0.0002510473,-0.5778454905762943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Al3Ir7Pt5_relaxed.cif,-0.69938767,Tm2Al3Ir7Pt5,8.176470588235293,2.549170432943582
CrystalFlow-gen,formula_TiPd3_relaxed.cif,-0.00025295466,-8.705563159073722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiPd3_relaxed.cif,-0.613361,TiPd3,12.0,0.0
CrystalFlow-gen,formula_TbFe9(SiW)2_relaxed.cif,-0.00023823977,-0.9067662021898906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbFe9(SiW)2_relaxed.cif,-0.2125718,TbFe9(SiW)2,5.928571428571429,1.279748061940637
CrystalFlow-gen,formula_Tm2WC4_relaxed.cif,0.00085089356,-0.1644535376943553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2WC4_relaxed.cif,-0.35813808,Tm2WC4,3.142857142857143,2.4159335036125373
CrystalFlow-gen,formula_TmHgRh2_relaxed.cif,-0.0009520799,-5.3532614903087844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmHgRh2_relaxed.cif,-0.58578926,TmHgRh2,12.0,0.0
CrystalFlow-gen,formula_Tm2MgTl_relaxed.cif,0.0002763979,-0.0268422246953391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2MgTl_relaxed.cif,-0.18372175,Tm2MgTl,7.0,4.0
CrystalFlow-gen,formula_TbNiBi_relaxed.cif,0.00760518,-2.2257890127301807e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbNiBi_relaxed.cif,-0.6392934,TbNiBi,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Th(MnAl3)3_relaxed.cif,2.0682812e-05,-0.0457267611630214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th(MnAl3)3_relaxed.cif,-0.28640246,Th(MnAl3)3,6.769230769230769,2.1538461538461537
CrystalFlow-gen,formula_TbHoGaCu_relaxed.cif,-0.0007321164,-1.0425105663168723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbHoGaCu_relaxed.cif,-0.45358297,TbHoGaCu,5.0,2.1213203435596424
CrystalFlow-gen,formula_TiAlFeCo_relaxed.cif,-0.00016473234,-1.1965488285293464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiAlFeCo_relaxed.cif,-0.52583206,TiAlFeCo,8.0,0.0
CrystalFlow-gen,formula_TeMoSe_relaxed.cif,0.20974264,-4.1799381870140575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeMoSe_relaxed.cif,-0.31154716,TeMoSe,4.583333333333333,1.6051133570215186
CrystalFlow-gen,formula_TbNd(GaCu)2_relaxed.cif,-0.00029755384,-0.0867981078872384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbNd(GaCu)2_relaxed.cif,-0.49959132,TbNd(GaCu)2,6.333333333333333,4.027681991198191
CrystalFlow-gen,formula_TlCu2F6_relaxed.cif,-0.00048387796,-0.139019600374511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlCu2F6_relaxed.cif,-1.8769313,TlCu2F6,2.4444444444444446,1.7069212773041351
CrystalFlow-gen,formula_Ti5Al2Cr3Cu2_relaxed.cif,-7.632375e-05,-0.0667789053140395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5Al2Cr3Cu2_relaxed.cif,-0.24925001,Ti5Al2Cr3Cu2,8.583333333333334,4.627064103967246
CrystalFlow-gen,formula_Tl3SiS4_relaxed.cif,1.0000086,-0.2300535870177364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3SiS4_relaxed.cif,-0.80684674,Tl3SiS4,2.25,1.299038105676658
CrystalFlow-gen,formula_Tm3Ir_relaxed.cif,-0.00067884475,-0.0215797229308441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Ir_relaxed.cif,-0.6015982,Tm3Ir,3.5625,2.1203994317109216
CrystalFlow-gen,formula_Tm2CdSn_relaxed.cif,-0.0007044077,-7.957574620644063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2CdSn_relaxed.cif,-0.5266931,Tm2CdSn,12.0,0.0
CrystalFlow-gen,formula_ThSbRh_relaxed.cif,-0.00042109936,-0.0224646565062907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThSbRh_relaxed.cif,-1.0145618,ThSbRh,4.0,2.8284271247461903
CrystalFlow-gen,formula_Te4MoW3S4_relaxed.cif,-0.0006450452,-2.3822726228027524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te4MoW3S4_relaxed.cif,-0.5791524,Te4MoW3S4,3.0,1.5811388300841898
CrystalFlow-gen,formula_TiMnCr3Fe8_relaxed.cif,-0.00094408914,-1.419626774121634e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiMnCr3Fe8_relaxed.cif,-0.042629108,TiMnCr3Fe8,7.153846153846154,2.7413122586469942
CrystalFlow-gen,formula_TiCr_relaxed.cif,-0.0010255314,-8.10131377758903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCr_relaxed.cif,0.035128042,TiCr,8.0,0.0
CrystalFlow-gen,formula_TiCoNi2(CO3)4_relaxed.cif,0.9980234,-0.3453241013003743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCoNi2(CO3)4_relaxed.cif,-1.6882575,TiCoNi2(CO3)4,1.75,1.0897247358851685
CrystalFlow-gen,formula_TbZnSn2_relaxed.cif,-0.0007288791,-0.6881591766036046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbZnSn2_relaxed.cif,-0.43138435,TbZnSn2,4.0,2.449489742783178
CrystalFlow-gen,formula_Te2Se_relaxed.cif,0.0031076148,-0.4166895166420712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2Se_relaxed.cif,-0.3919087,Te2Se,4.0,0.0
CrystalFlow-gen,formula_Tc2N3ClF13_relaxed.cif,0.9996071,-0.3098660215156948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tc2N3ClF13_relaxed.cif,-1.6306722,Tc2N3ClF13,1.3157894736842106,1.1263649767911947
CrystalFlow-gen,formula_Tl3Bi2PbWO11_relaxed.cif,0.9986869,-0.1012862045144142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3Bi2PbWO11_relaxed.cif,-1.3112913,Tl3Bi2PbWO11,2.111111111111111,1.048220125784067
CrystalFlow-gen,formula_Ti2CoSe4_relaxed.cif,-0.00036995113,-0.0236954120494983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2CoSe4_relaxed.cif,-0.9955573,Ti2CoSe4,2.5714285714285716,2.0603150145508513
CrystalFlow-gen,formula_Tm3FeCu3Ru2Pb3_relaxed.cif,-0.00031353533,-0.8470002808146201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3FeCu3Ru2Pb3_relaxed.cif,-0.21081364,Tm3FeCu3Ru2Pb3,4.166666666666667,1.6244657241348273
CrystalFlow-gen,formula_Ti2(GaCo)3_relaxed.cif,-0.0007492751,-8.048038297154868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2(GaCo)3_relaxed.cif,-0.4490525,Ti2(GaCo)3,10.5,1.118033988749895
CrystalFlow-gen,formula_Tl3PbCS3_relaxed.cif,0.9994844,-1.1320716657032228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3PbCS3_relaxed.cif,-0.20732358,Tl3PbCS3,2.875,1.4523687548277813
CrystalFlow-gen,formula_TiZn_relaxed.cif,-0.0007222183,-1.079973621523142e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiZn_relaxed.cif,-0.20853256,TiZn,12.0,0.0
CrystalFlow-gen,formula_TbLuNb2(GaCo)4_relaxed.cif,0.00033971667,-0.0444249515152734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbLuNb2(GaCo)4_relaxed.cif,-0.41592878,TbLuNb2(GaCo)4,3.8333333333333335,1.7716909687891083
CrystalFlow-gen,formula_TiCrCuS4_relaxed.cif,0.005214274,-0.0736712078744665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCrCuS4_relaxed.cif,-1.1545643,TiCrCuS4,3.7857142857142856,1.0126747770541304
CrystalFlow-gen,formula_TlBiO_relaxed.cif,0.0009074472,-1.330375911769056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlBiO_relaxed.cif,-0.89092374,TlBiO,3.3333333333333335,0.9428090415820634
CrystalFlow-gen,formula_ThFe4P_relaxed.cif,0.00036311522,-0.0521049900731645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThFe4P_relaxed.cif,-0.42118078,ThFe4P,4.388888888888889,2.031389477642469
CrystalFlow-gen,formula_Th14OsRu5_relaxed.cif,0.0012094378,-0.029024991457792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th14OsRu5_relaxed.cif,-0.35665855,Th14OsRu5,2.85,1.49248115565993
CrystalFlow-gen,formula_TePt2_relaxed.cif,-0.0008218512,-0.0593111969238156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TePt2_relaxed.cif,-0.040204898,TePt2,6.666666666666667,0.9428090415820632
CrystalFlow-gen,formula_Te2Mo2W(SeS)2_relaxed.cif,-0.0008103624,-4.155974080357038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2Mo2W(SeS)2_relaxed.cif,-0.6334449,Te2Mo2W(SeS)2,4.0,1.4142135623730951
CrystalFlow-gen,formula_TbYbNd_relaxed.cif,2.8774142e-05,-0.0262328001126133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbYbNd_relaxed.cif,0.022723988,TbYbNd,10.666666666666666,0.9428090415820634
CrystalFlow-gen,formula_Tl3GeSe3S_relaxed.cif,1.0012844,-0.144438212307864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3GeSe3S_relaxed.cif,-0.3533231,Tl3GeSe3S,1.875,0.9270248108869579
CrystalFlow-gen,formula_TmHg_relaxed.cif,-0.0007461235,-3.7601614543498854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmHg_relaxed.cif,-0.4574468,TmHg,8.0,0.0
CrystalFlow-gen,formula_Tm2CoGe5_relaxed.cif,-0.00037953258,-1.7856625807124136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2CoGe5_relaxed.cif,-0.5493978,Tm2CoGe5,4.25,2.947456530637899
CrystalFlow-gen,formula_Tl2Pb3O7_relaxed.cif,1.0019056,-0.1649259919405452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2Pb3O7_relaxed.cif,-1.1905688,Tl2Pb3O7,3.3333333333333335,1.1055415967851332
CrystalFlow-gen,formula_Th(BRh)4_relaxed.cif,0.00026167184,-0.0505885582967632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th(BRh)4_relaxed.cif,-0.61723876,Th(BRh)4,3.111111111111111,2.2580446036557307
CrystalFlow-gen,formula_TmFeGeSe4_relaxed.cif,-0.0008335933,-0.2464064164660157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmFeGeSe4_relaxed.cif,-1.022828,TmFeGeSe4,2.5714285714285716,1.7612611437054218
CrystalFlow-gen,formula_Te6Mo3WS2_relaxed.cif,0.0016803257,-3.403814168147349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te6Mo3WS2_relaxed.cif,-0.48858672,Te6Mo3WS2,3.4166666666666665,1.6562172428626494
CrystalFlow-gen,formula_ThS_relaxed.cif,-0.0015273765,-9.585568627449469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThS_relaxed.cif,-2.0297964,ThS,6.0,0.0
CrystalFlow-gen,formula_Te7AsIr4_relaxed.cif,0.998067,-0.0188575572288053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te7AsIr4_relaxed.cif,-0.3585304,Te7AsIr4,3.8333333333333335,1.5184055965240497
CrystalFlow-gen,formula_TbIn5Co_relaxed.cif,-0.0007393919,-0.7530778764109484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbIn5Co_relaxed.cif,-0.22895944,TbIn5Co,5.857142857142857,4.356557337707688
CrystalFlow-gen,formula_TbEu4Ta3O12_relaxed.cif,0.0018816292,-0.7337923036624144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbEu4Ta3O12_relaxed.cif,-3.3842313,TbEu4Ta3O12,2.5,1.3228756555322954
CrystalFlow-gen,formula_TbPr2Al7Cu2_relaxed.cif,-6.645918e-06,-0.0141584626276591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbPr2Al7Cu2_relaxed.cif,-0.43550575,TbPr2Al7Cu2,5.166666666666667,1.9075871903765995
CrystalFlow-gen,formula_Th2SnSb5_relaxed.cif,-0.0015770346,-0.0346790574933743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2SnSb5_relaxed.cif,-0.51560557,Th2SnSb5,10.75,0.4330127018922193
CrystalFlow-gen,formula_Te_relaxed.cif,0.00069453195,-6.474760397775248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te_relaxed.cif,-0.4036715,Te,6.0,0.0
CrystalFlow-gen,formula_Tm2Al3Ge_relaxed.cif,0.00046572834,-0.6307542066979067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Al3Ge_relaxed.cif,-0.56951267,Tm2Al3Ge,6.0,4.242640687119285
CrystalFlow-gen,formula_TlAuSCl7_relaxed.cif,1.0001628,-0.0889292482153215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlAuSCl7_relaxed.cif,-0.87381065,TlAuSCl7,1.6,1.0198039027185568
CrystalFlow-gen,formula_TmAl6Cu5Ni_relaxed.cif,0.0004850775,-1.2941972958449336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmAl6Cu5Ni_relaxed.cif,-0.38010168,TmAl6Cu5Ni,8.153846153846153,2.5972220024821744
CrystalFlow-gen,formula_TmF4_relaxed.cif,0.99990594,-3.1787480256308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmF4_relaxed.cif,-3.603676,TmF4,2.8,2.638181191654584
CrystalFlow-gen,formula_TbN2_relaxed.cif,0.98928976,-1.6163326691116177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbN2_relaxed.cif,-1.1546261,TbN2,3.3333333333333335,3.2998316455372216
CrystalFlow-gen,formula_TmPt_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmPt_relaxed.cif,,TmPt,,
CrystalFlow-gen,formula_TlHgO2_relaxed.cif,0.9980205,-0.8617361753946677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlHgO2_relaxed.cif,-0.9432553,TlHgO2,2.5,2.0615528128088303
CrystalFlow-gen,formula_TmCu_relaxed.cif,-0.0002133362,-3.693860950192939e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmCu_relaxed.cif,-0.26275542,TmCu,8.0,0.0
CrystalFlow-gen,formula_Tm6WO13_relaxed.cif,0.99897397,-0.0647272517230488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm6WO13_relaxed.cif,-3.4283383,Tm6WO13,3.45,1.4309088021254186
CrystalFlow-gen,formula_Tm2CuGe5_relaxed.cif,-0.00029066205,-7.631741572719012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2CuGe5_relaxed.cif,-0.47448987,Tm2CuGe5,9.5,1.9364916731037085
CrystalFlow-gen,formula_Tl2Cu2AuS4_relaxed.cif,0.0050151907,-0.642146297197889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2Cu2AuS4_relaxed.cif,-0.39903003,Tl2Cu2AuS4,3.2222222222222223,1.227262335243029
CrystalFlow-gen,formula_TbV3O7_relaxed.cif,0.999192,-0.507047860925935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbV3O7_relaxed.cif,-2.8009293,TbV3O7,2.727272727272727,2.0928844424038795
CrystalFlow-gen,formula_TiGe2_relaxed.cif,-0.00045798346,-2.312191628639852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiGe2_relaxed.cif,-0.42880896,TiGe2,5.111111111111111,1.6629588385661962
CrystalFlow-gen,formula_Th2BeGe_relaxed.cif,-0.0002850592,-1.8534391664662189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2BeGe_relaxed.cif,-0.3358576,Th2BeGe,12.0,0.0
CrystalFlow-gen,formula_Th2Zr3ReOs6_relaxed.cif,0.0001269579,-1.1698449764147547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th2Zr3ReOs6_relaxed.cif,-0.2745554,Th2Zr3ReOs6,6.333333333333333,2.838231060987733
CrystalFlow-gen,formula_ThMg2As3_relaxed.cif,-0.002818279,-3.7417648273198286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThMg2As3_relaxed.cif,-0.8068366,ThMg2As3,6.0,0.0
CrystalFlow-gen,formula_TiCr6BC2_relaxed.cif,-0.0015188642,-0.0457813092846451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCr6BC2_relaxed.cif,-0.28347102,TiCr6BC2,3.3,1.9
CrystalFlow-gen,formula_Ti6GaN_relaxed.cif,-0.0016441718,-0.0179861809774024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti6GaN_relaxed.cif,-0.73252404,Ti6GaN,4.5,4.6097722286464435
CrystalFlow-gen,formula_Tl3SO6_relaxed.cif,1.0004162,-1.6177215975911947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3SO6_relaxed.cif,-1.4753388,Tl3SO6,2.0,1.0954451150103321
CrystalFlow-gen,formula_TmMg7_relaxed.cif,0.0001723431,-1.4361278921423674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmMg7_relaxed.cif,-0.018594563,TmMg7,12.0,0.0
CrystalFlow-gen,formula_Tm2VH5O7_relaxed.cif,0.9989376,-0.568027115542672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2VH5O7_relaxed.cif,-2.4332008,Tm2VH5O7,1.6666666666666667,1.2472191289246466
CrystalFlow-gen,formula_Tl3ZnCuS3_relaxed.cif,0.8819331,-0.1528396067302593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3ZnCuS3_relaxed.cif,-0.5752499,Tl3ZnCuS3,2.625,0.9921567416492215
CrystalFlow-gen,formula_TlBiPb_relaxed.cif,-0.0001247488,-0.9300043567059686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlBiPb_relaxed.cif,-0.008143991,TlBiPb,12.0,0.0
CrystalFlow-gen,formula_Tm2SnI_relaxed.cif,-0.0010407306,-6.427531458788112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2SnI_relaxed.cif,-0.9424101,Tm2SnI,8.0,0.0
CrystalFlow-gen,formula_Tl2InCl5_relaxed.cif,1.0009049,-0.3306352633316947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2InCl5_relaxed.cif,-1.4167446,Tl2InCl5,2.0,1.224744871391589
CrystalFlow-gen,formula_Tm3In2Te_relaxed.cif,0.00031083077,-0.3999006117090501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3In2Te_relaxed.cif,-0.77891517,Tm3In2Te,5.5,0.5
CrystalFlow-gen,formula_Tm5Al2SnGe2_relaxed.cif,0.00021288171,-0.0406918399608798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm5Al2SnGe2_relaxed.cif,-0.69385123,Tm5Al2SnGe2,6.2,1.4000000000000001
CrystalFlow-gen,formula_ThTi3Se2O7_relaxed.cif,0.99999046,-1.928597557077541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThTi3Se2O7_relaxed.cif,-2.7722657,ThTi3Se2O7,2.0,0.6793662204867574
CrystalFlow-gen,formula_TlCuTeSe2_relaxed.cif,-6.089732e-05,-0.6012442849412876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlCuTeSe2_relaxed.cif,-0.37431878,TlCuTeSe2,3.0,1.6733200530681511
CrystalFlow-gen,formula_TbMg2_relaxed.cif,-6.735325e-06,-4.296976921143796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbMg2_relaxed.cif,-0.05315949,TbMg2,9.333333333333334,1.247219128924647
CrystalFlow-gen,formula_TmSbPd_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmSbPd_relaxed.cif,,TmSbPd,,
CrystalFlow-gen,formula_Tl3Ge_relaxed.cif,-0.00093645975,-1.4375648773270473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3Ge_relaxed.cif,0.11663523,Tl3Ge,10.0,2.0
CrystalFlow-gen,formula_Tl4Cu4PbS9_relaxed.cif,1.0028038,-0.0198626293267249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4Cu4PbS9_relaxed.cif,-0.47480372,Tl4Cu4PbS9,2.611111111111111,0.950957931590205
CrystalFlow-gen,formula_TlSe3O8_relaxed.cif,1.0010962,-4.098342150691421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlSe3O8_relaxed.cif,-1.1609209,TlSe3O8,1.8333333333333333,1.5184055965240497
CrystalFlow-gen,formula_Ti9N3O2_relaxed.cif,-0.0022461414,-2.3207403108589242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti9N3O2_relaxed.cif,-1.6450413,Ti9N3O2,3.357142857142857,1.1088696211614302
CrystalFlow-gen,formula_Tm4MnNi3Ge4_relaxed.cif,-0.001035288,-4.5002768918297464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm4MnNi3Ge4_relaxed.cif,-0.6846739,Tm4MnNi3Ge4,4.416666666666667,2.1778557242286634
CrystalFlow-gen,formula_TePb_relaxed.cif,0.9980651,-0.6357437455317514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TePb_relaxed.cif,-0.5666796,TePb,3.0,0.0
CrystalFlow-gen,formula_TbTiFe11_relaxed.cif,-0.0017486811,-0.0453512968088567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbTiFe11_relaxed.cif,-0.03227219,TbTiFe11,6.076923076923077,2.16480727376466
CrystalFlow-gen,formula_Ti3Se4_relaxed.cif,7.4807554e-05,-0.1727541806961383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Se4_relaxed.cif,-1.0993437,Ti3Se4,5.142857142857143,1.3014905113063284
CrystalFlow-gen,formula_Ti4CrC5_relaxed.cif,-0.0014923587,-0.9214364982798804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4CrC5_relaxed.cif,-0.6465426,Ti4CrC5,3.6,1.9078784028338915
CrystalFlow-gen,formula_Th5CrC8_relaxed.cif,3.8269907e-05,-0.0696098867398753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th5CrC8_relaxed.cif,-0.23311672,Th5CrC8,2.7857142857142856,1.5665508713900935
CrystalFlow-gen,formula_Tm2Mn4Pb2S8O3F_relaxed.cif,1.0002217,-0.1232443676809611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Mn4Pb2S8O3F_relaxed.cif,-1.6355954,Tm2Mn4Pb2S8O3F,2.1,0.8306623862918076
CrystalFlow-gen,formula_Tl4V3O7_relaxed.cif,0.9992366,-0.3674091892314279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4V3O7_relaxed.cif,-1.8230305,Tl4V3O7,2.2857142857142856,0.9583148474999098
CrystalFlow-gen,formula_TmO_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmO_relaxed.cif,,TmO,,
CrystalFlow-gen,formula_Ti2Fe3(GeO4)3_relaxed.cif,1.000729,-0.506122932548897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Fe3(GeO4)3_relaxed.cif,-2.2525578,Ti2Fe3(GeO4)3,2.8,1.0295630140987
CrystalFlow-gen,formula_TmCo7B4_relaxed.cif,-0.0021328405,-0.7993997629378298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmCo7B4_relaxed.cif,-0.38630718,TmCo7B4,3.3333333333333335,2.5276251480171834
CrystalFlow-gen,formula_TmHf3H8_relaxed.cif,-0.0011563003,-0.04252373579235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmHf3H8_relaxed.cif,-0.61867857,TmHf3H8,5.333333333333333,2.494438257849294
CrystalFlow-gen,formula_Tl3O4_relaxed.cif,0.001713749,-0.4331339289662565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3O4_relaxed.cif,-1.1661404,Tl3O4,4.0,0.9258200997725514
CrystalFlow-gen,formula_Tm4Zn4Ge3_relaxed.cif,-0.0005422905,-0.7244793176020354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm4Zn4Ge3_relaxed.cif,-0.5679731,Tm4Zn4Ge3,5.181818181818182,1.8982375470746455
CrystalFlow-gen,formula_Tl3Fe2Se3S4_relaxed.cif,0.049363047,-0.0590183028748482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3Fe2Se3S4_relaxed.cif,-0.56831723,Tl3Fe2Se3S4,2.5833333333333335,0.9537935951882998
CrystalFlow-gen,formula_Ti2OsRu_relaxed.cif,-0.0013993941,-9.405343820897509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2OsRu_relaxed.cif,-0.72294974,Ti2OsRu,8.0,0.0
CrystalFlow-gen,formula_TbCeTl2_relaxed.cif,-0.0003897883,-6.226499843384395e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCeTl2_relaxed.cif,-0.2812542,TbCeTl2,8.0,0.0
CrystalFlow-gen,formula_Tm2AgSe3_relaxed.cif,1.0013497,-0.5006508870788008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2AgSe3_relaxed.cif,-1.6002539,Tm2AgSe3,5.083333333333333,0.4930066485916346
CrystalFlow-gen,formula_TlIn2Bi_relaxed.cif,-0.0008577965,-0.4009383476775103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlIn2Bi_relaxed.cif,0.012416139,TlIn2Bi,12.0,0.0
CrystalFlow-gen,formula_ThN2_relaxed.cif,0.9871224,-0.8184009303095767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThN2_relaxed.cif,-1.4072977,ThN2,3.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_Te7Mo4Se_relaxed.cif,-0.0014170147,-2.910668448438234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te7Mo4Se_relaxed.cif,-0.3331831,Te7Mo4Se,3.8333333333333335,1.7716909687891083
CrystalFlow-gen,formula_Tm3Cr2As5S2_relaxed.cif,0.00015351921,-8.837384887153394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Cr2As5S2_relaxed.cif,-1.1218476,Tm3Cr2As5S2,3.8333333333333335,1.0671873729054748
CrystalFlow-gen,formula_TbMgOsPd_relaxed.cif,-0.0014959499,-0.1469315292952281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbMgOsPd_relaxed.cif,-0.3370152,TbMgOsPd,12.0,0.0
CrystalFlow-gen,formula_TiPO3_relaxed.cif,0.0012494512,-0.2347089831526444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiPO3_relaxed.cif,-2.638376,TiPO3,2.1,1.5132745950421556
CrystalFlow-gen,formula_Te6Mo2W_relaxed.cif,0.106648535,-3.2192459947280496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te6Mo2W_relaxed.cif,-0.22789481,Te6Mo2W,4.222222222222222,1.314684396244359
CrystalFlow-gen,formula_Te7Mo3WSe_relaxed.cif,0.013164282,-3.513045624068142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te7Mo3WSe_relaxed.cif,-0.33951962,Te7Mo3WSe,4.5,1.5
CrystalFlow-gen,formula_TmLu5O9_relaxed.cif,1.0008478,-0.875592699706092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmLu5O9_relaxed.cif,-4.0136695,TmLu5O9,4.6,1.019803902718557
CrystalFlow-gen,formula_TiV(ZnTe)2_relaxed.cif,0.000725884,-1.3061208816133243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiV(ZnTe)2_relaxed.cif,-0.18399888,TiV(ZnTe)2,6.0,2.309401076758503
CrystalFlow-gen,formula_Ti3NiC2_relaxed.cif,-0.0015726015,-2.537692811271667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3NiC2_relaxed.cif,-0.7053685,Ti3NiC2,5.0,1.9148542155126762
CrystalFlow-gen,formula_Tm2In2Co_relaxed.cif,-0.0007560551,-0.0315826490992642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2In2Co_relaxed.cif,-0.3692514,Tm2In2Co,2.4,1.3564659966250536
CrystalFlow-gen,formula_TbTmHg2_relaxed.cif,-0.0011277832,-4.7476326168056153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbTmHg2_relaxed.cif,-0.46231228,TbTmHg2,8.0,0.0
CrystalFlow-gen,formula_TiNb3(TeSe2)2_relaxed.cif,0.001048319,-0.1599795135786575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiNb3(TeSe2)2_relaxed.cif,-1.1002042,TiNb3(TeSe2)2,4.8,1.4000000000000001
CrystalFlow-gen,formula_TbHoMg3_relaxed.cif,-0.0002542436,-7.473465120856228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbHoMg3_relaxed.cif,-0.042562068,TbHoMg3,11.6,0.7999999999999999
CrystalFlow-gen,formula_Tm4Cu3Te7_relaxed.cif,0.99959075,-0.035555916689211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm4Cu3Te7_relaxed.cif,-0.93789315,Tm4Cu3Te7,4.071428571428571,2.5203255377681932
CrystalFlow-gen,formula_Tm2PdAu_relaxed.cif,-0.00012472272,-0.7712688355946843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2PdAu_relaxed.cif,-0.9126526,Tm2PdAu,8.0,0.0
CrystalFlow-gen,formula_TiFePb_relaxed.cif,-0.0008307323,-0.4154358959257269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFePb_relaxed.cif,-0.0072599202,TiFePb,7.0,4.242640687119285
CrystalFlow-gen,formula_TlCuF5_relaxed.cif,0.003286887,-0.2755172636590593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlCuF5_relaxed.cif,-1.9666301,TlCuF5,2.4285714285714284,1.8405855323893037
CrystalFlow-gen,formula_TeMo2Se3_relaxed.cif,-0.0023542456,-5.087349187781645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeMo2Se3_relaxed.cif,0.029894069,TeMo2Se3,4.583333333333333,1.6051133570215186
CrystalFlow-gen,formula_Ti4Cu2O9_relaxed.cif,0.00075817853,-0.9312251775816298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4Cu2O9_relaxed.cif,-2.8082385,Ti4Cu2O9,2.533333333333333,0.9568466729604884
CrystalFlow-gen,formula_TeP3Pd2_relaxed.cif,0.0014658794,-0.0308550931303821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeP3Pd2_relaxed.cif,-0.36376944,TeP3Pd2,3.25,0.7216878364870323
CrystalFlow-gen,formula_TiAgAu2_relaxed.cif,0.0001620911,-9.267495807230449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiAgAu2_relaxed.cif,-0.2510639,TiAgAu2,12.0,0.0
CrystalFlow-gen,formula_TbCeSi2_relaxed.cif,0.00017925724,-0.0481251978832645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCeSi2_relaxed.cif,-0.7288703,TbCeSi2,4.625,2.595067436503337
CrystalFlow-gen,formula_TbTm(FeSi)4_relaxed.cif,0.0007446073,-1.8905583103169723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbTm(FeSi)4_relaxed.cif,-0.52297777,TbTm(FeSi)4,5.6,3.7202150475476548
CrystalFlow-gen,formula_TlF2_relaxed.cif,0.0010897368,-1.0454898396346477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlF2_relaxed.cif,-2.0845773,TlF2,2.1666666666666665,1.7716909687891083
CrystalFlow-gen,formula_Ti3Nb(CdS4)2_relaxed.cif,0.0012669377,-0.1043846511375221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Nb(CdS4)2_relaxed.cif,-1.4431459,Ti3Nb(CdS4)2,3.5,1.5
CrystalFlow-gen,formula_TiMnAl2GaO7_relaxed.cif,1.000801,-0.6999336020994927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiMnAl2GaO7_relaxed.cif,-2.8258853,TiMnAl2GaO7,2.5833333333333335,0.8620067027323834
CrystalFlow-gen,formula_Te5MoCl8_relaxed.cif,1.0000318,-0.0502311647162172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te5MoCl8_relaxed.cif,-0.981632,Te5MoCl8,1.7857142857142858,1.0126747770541304
CrystalFlow-gen,formula_Tm(AlFe)6_relaxed.cif,0.0001704134,-0.0230764253028566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm(AlFe)6_relaxed.cif,-0.37222278,Tm(AlFe)6,8.384615384615385,2.370928462680376
CrystalFlow-gen,formula_ThMnVFe2Cu_relaxed.cif,-8.1948936e-05,-0.0723681256574298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThMnVFe2Cu_relaxed.cif,-0.06932762,ThMnVFe2Cu,4.333333333333333,2.494438257849294
CrystalFlow-gen,formula_TlAs2Pt_relaxed.cif,0.012091409,-0.4706434758641183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlAs2Pt_relaxed.cif,-0.24587469,TlAs2Pt,3.3333333333333335,0.8498365855987975
CrystalFlow-gen,formula_Tl4SnTe9_relaxed.cif,0.99980617,-0.0255878767814406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4SnTe9_relaxed.cif,-0.40016496,Tl4SnTe9,2.642857142857143,1.2876968840942817
CrystalFlow-gen,formula_Ti2Si2Ni9Sn2_relaxed.cif,0.00047267228,-0.0894649552065582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Si2Ni9Sn2_relaxed.cif,-0.46646345,Ti2Si2Ni9Sn2,5.733333333333333,2.2939534045447
CrystalFlow-gen,formula_TbCo2_relaxed.cif,-0.002800241,-1.9493955124196525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCo2_relaxed.cif,-0.15622464,TbCo2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Th3Al5SiGe_relaxed.cif,0.001195237,-0.0901232368166205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th3Al5SiGe_relaxed.cif,-0.48503122,Th3Al5SiGe,4.7,2.6476404589747453
CrystalFlow-gen,formula_Ti3S2_relaxed.cif,-0.00043012947,-2.4221931415792484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3S2_relaxed.cif,-1.4608366,Ti3S2,4.8,1.469693845669907
CrystalFlow-gen,formula_TcF3_relaxed.cif,0.0015921071,-1.6739994061147652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TcF3_relaxed.cif,-2.1672482,TcF3,3.0,1.7320508075688772
CrystalFlow-gen,formula_Th_relaxed.cif,0.0005998127,-5.45793300528485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th_relaxed.cif,0.058124214,Th,12.0,0.0
CrystalFlow-gen,formula_TlAg3HgP2Se9_relaxed.cif,0.9998596,-0.0936137031753764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlAg3HgP2Se9_relaxed.cif,-0.2369763,TlAg3HgP2Se9,2.3125,1.1575161985907585
CrystalFlow-gen,formula_TmMg_relaxed.cif,0.00050426647,-5.348983648850823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmMg_relaxed.cif,-0.01592289,TmMg,12.0,0.0
CrystalFlow-gen,formula_Tl4Ag4Te7_relaxed.cif,0.0044206195,-0.2074193416947423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4Ag4Te7_relaxed.cif,-0.11129336,Tl4Ag4Te7,4.066666666666666,1.5260697523012796
CrystalFlow-gen,formula_TiH2_relaxed.cif,-0.0018909052,-5.641566902056026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiH2_relaxed.cif,-0.62937003,TiH2,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_TbCe2Cu2Ge5_relaxed.cif,-0.00050343573,-1.3117666362239586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCe2Cu2Ge5_relaxed.cif,-0.60715103,TbCe2Cu2Ge5,4.3,2.238302928559939
CrystalFlow-gen,formula_TeMoW3Se5S2_relaxed.cif,0.00013663992,-7.150840463939451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeMoW3Se5S2_relaxed.cif,-0.39188963,TeMoW3Se5S2,3.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_Ti2OsAu_relaxed.cif,-0.0003870763,-0.0624084188258838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2OsAu_relaxed.cif,-0.5074438,Ti2OsAu,8.5,0.5
CrystalFlow-gen,formula_Ti3Mn4P13_relaxed.cif,-0.001361806,-0.474652785810034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Mn4P13_relaxed.cif,-0.6717222,Ti3Mn4P13,4.4,1.392838827718412
CrystalFlow-gen,formula_Tm2MgNi13_relaxed.cif,-0.00012387335,-0.0032375676994668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2MgNi13_relaxed.cif,-0.2757787,Tm2MgNi13,7.8125,2.603333199957316
CrystalFlow-gen,formula_TiCuPd2_relaxed.cif,-0.0005880147,-8.39709732931306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCuPd2_relaxed.cif,-0.4970083,TiCuPd2,12.0,0.0
CrystalFlow-gen,formula_TbSm2(BIr)8_relaxed.cif,-0.00024085864,-0.0512484417980535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbSm2(BIr)8_relaxed.cif,-0.6194631,TbSm2(BIr)8,2.8947368421052633,1.252144974038981
CrystalFlow-gen,formula_Ti2CdFe3_relaxed.cif,-0.0018246546,-8.57386600799437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2CdFe3_relaxed.cif,-0.15775664,Ti2CdFe3,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Tm2TlCd_relaxed.cif,-0.0008856468,-4.743223741172219e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2TlCd_relaxed.cif,-0.3096591,Tm2TlCd,8.0,0.0
CrystalFlow-gen,formula_Ti(SiPt)2_relaxed.cif,-0.00013294071,-0.1343310318864249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti(SiPt)2_relaxed.cif,-0.78019845,Ti(SiPt)2,3.6,1.4966629547095767
CrystalFlow-gen,formula_Te5I7_relaxed.cif,0.9986924,-0.3723759405735537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te5I7_relaxed.cif,-0.3098071,Te5I7,2.3333333333333335,1.4337208778404378
CrystalFlow-gen,formula_TiCo2(HO2)3_relaxed.cif,0.0016918592,-3.9229899299453264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiCo2(HO2)3_relaxed.cif,-1.8157979,TiCo2(HO2)3,2.3333333333333335,1.178511301977579
CrystalFlow-gen,formula_Te7Rh5_relaxed.cif,0.00044784695,-0.0223823637534437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te7Rh5_relaxed.cif,-0.38483524,Te7Rh5,4.166666666666667,0.7993052538854533
CrystalFlow-gen,formula_TmBiPd2_relaxed.cif,-0.0010456704,-0.7766812246322923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmBiPd2_relaxed.cif,-0.76509655,TmBiPd2,8.0,0.0
CrystalFlow-gen,formula_Tl4Ga2Bi3S7_relaxed.cif,0.99989355,-0.0321221690688188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4Ga2Bi3S7_relaxed.cif,-0.7293891,Tl4Ga2Bi3S7,2.375,0.9921567416492215
CrystalFlow-gen,formula_Tm3Si4_relaxed.cif,4.5310706e-05,-0.0850660524321749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Si4_relaxed.cif,-0.7198992,Tm3Si4,4.285714285714286,2.864276807966203
CrystalFlow-gen,formula_TiGa7_relaxed.cif,-0.0010670424,-0.9813874578840636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiGa7_relaxed.cif,-0.22609657,TiGa7,7.0,1.9364916731037085
CrystalFlow-gen,formula_TbEuRuRh_relaxed.cif,-0.0018370599,-8.891360046221115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbEuRuRh_relaxed.cif,-0.36667746,TbEuRuRh,8.0,0.0
CrystalFlow-gen,formula_Tm2CoTc_relaxed.cif,-0.0013468787,-7.640233809848233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2CoTc_relaxed.cif,-0.016369611,Tm2CoTc,8.0,0.0
CrystalFlow-gen,formula_TiPt3_relaxed.cif,-0.001346685,-1.9559848532676447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiPt3_relaxed.cif,-0.72122645,TiPt3,12.0,0.0
CrystalFlow-gen,formula_TiAlC2_relaxed.cif,0.0002735816,-7.6587486342595055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiAlC2_relaxed.cif,-0.4166147,TiAlC2,4.0,1.224744871391589
CrystalFlow-gen,formula_Tm2MoIr_relaxed.cif,-0.00092738867,-6.230993669143388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2MoIr_relaxed.cif,-0.2930872,Tm2MoIr,8.0,0.0
CrystalFlow-gen,formula_TbMnCo4_relaxed.cif,-0.001595825,-0.016833842057956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbMnCo4_relaxed.cif,-0.07068302,TbMnCo4,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_TbCeAl2(TlRh)4_relaxed.cif,-0.0003517568,-0.0428399454315951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCeAl2(TlRh)4_relaxed.cif,-0.5230002,TbCeAl2(TlRh)4,3.5,1.1902380714238083
CrystalFlow-gen,formula_TbY3_relaxed.cif,-0.0006699823,-0.3761167012672757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbY3_relaxed.cif,0.019085065,TbY3,12.0,0.0
CrystalFlow-gen,formula_Te3W4Se2S3_relaxed.cif,-0.00057946146,-1.0897693787386735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te3W4Se2S3_relaxed.cif,-0.52554584,Te3W4Se2S3,3.6666666666666665,1.3743685418725538
CrystalFlow-gen,formula_Tm2Fe4Si3_relaxed.cif,0.00028650835,-0.8793202000422315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Fe4Si3_relaxed.cif,-0.5242759,Tm2Fe4Si3,5.555555555555555,2.006163342807532
CrystalFlow-gen,formula_Te2Mo3(SeS)2_relaxed.cif,0.018961377,-0.317588043073853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te2Mo3(SeS)2_relaxed.cif,-0.86351204,Te2Mo3(SeS)2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Tl3Cr2Te3_relaxed.cif,-0.0005736388,-0.4247478809518807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3Cr2Te3_relaxed.cif,-0.16469921,Tl3Cr2Te3,4.0,1.5811388300841898
CrystalFlow-gen,formula_Tm2Ge3_relaxed.cif,-0.0003046021,-0.0362179886933412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2Ge3_relaxed.cif,-0.7057483,Tm2Ge3,5.2,2.7856776554368237
CrystalFlow-gen,formula_TiSbO3_relaxed.cif,1.0010259,-0.4758492836792433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiSbO3_relaxed.cif,-2.4419844,TiSbO3,2.3,0.9
CrystalFlow-gen,formula_Te4MoW_relaxed.cif,-0.00040315837,-2.890032512850646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te4MoW_relaxed.cif,-0.064861916,Te4MoW,4.083333333333333,1.3202482931462383
CrystalFlow-gen,formula_TiPbO4_relaxed.cif,1.000113,-1.2868500839394803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiPbO4_relaxed.cif,-2.0118368,TiPbO4,2.0,1.1547005383792515
CrystalFlow-gen,formula_Tm3Ni5_relaxed.cif,-0.0006111488,-1.1350893903013573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Ni5_relaxed.cif,-0.48699063,Tm3Ni5,4.875,1.899835519196333
CrystalFlow-gen,formula_Te3MoW3Se2S3_relaxed.cif,-0.0022514388,-2.228512329725004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te3MoW3Se2S3_relaxed.cif,-0.7219753,Te3MoW3Se2S3,3.9166666666666665,1.6051133570215186
CrystalFlow-gen,formula_TiFeRu2_relaxed.cif,-0.0016750544,-6.103776205292998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFeRu2_relaxed.cif,-0.35224637,TiFeRu2,8.0,0.0
CrystalFlow-gen,formula_Ti3Tl(CuO5)2_relaxed.cif,0.00021247938,-1.3109523903353943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Tl(CuO5)2_relaxed.cif,-2.3124974,Ti3Tl(CuO5)2,3.125,1.2686114456365274
CrystalFlow-gen,formula_Ti4Fe7Si5_relaxed.cif,-0.00083196536,8.249456085429566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4Fe7Si5_relaxed.cif,-0.57778037,Ti4Fe7Si5,5.3125,1.4456291882775472
CrystalFlow-gen,formula_TeMoWSeS2_relaxed.cif,-0.0032022037,-0.3237720807082442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeMoWSeS2_relaxed.cif,-0.86613655,TeMoWSeS2,4.0,1.4142135623730951
CrystalFlow-gen,formula_TmMnFe7W3_relaxed.cif,-0.0009396896,-0.7657900604391966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmMnFe7W3_relaxed.cif,-0.003125459,TmMnFe7W3,5.916666666666667,1.4976833963009524
CrystalFlow-gen,formula_Tm2CuIr_relaxed.cif,-0.00052099675,-7.73106993616278e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2CuIr_relaxed.cif,-0.6526136,Tm2CuIr,8.0,0.0
CrystalFlow-gen,formula_TlBiPt_relaxed.cif,-0.001044184,-0.6269883754358953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlBiPt_relaxed.cif,-0.16961071,TlBiPt,4.666666666666667,1.699673171197595
CrystalFlow-gen,formula_TiFe3_relaxed.cif,-0.0013225377,-1.561343124797565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiFe3_relaxed.cif,-0.26496446,TiFe3,8.0,0.0
CrystalFlow-gen,formula_Te5Mo2W2S3_relaxed.cif,-5.2519143e-05,-3.9891348185778432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te5Mo2W2S3_relaxed.cif,-0.4483908,Te5Mo2W2S3,3.6666666666666665,1.7950549357115015
CrystalFlow-gen,formula_ThPt3_relaxed.cif,-0.0007465929,-7.818595573760393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThPt3_relaxed.cif,-1.0999422,ThPt3,12.0,0.0
CrystalFlow-gen,formula_TlVZnF7_relaxed.cif,1.000971,-0.8105039326772832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlVZnF7_relaxed.cif,-2.7489083,TlVZnF7,2.3,1.5524174696260022
CrystalFlow-gen,formula_Tl4O2F_relaxed.cif,0.9974375,-4.716643385883748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4O2F_relaxed.cif,-1.2619684,Tl4O2F,3.0,0.9258200997725514
CrystalFlow-gen,formula_Tl2Cu5S3_relaxed.cif,0.0006192401,-0.1298068445803324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2Cu5S3_relaxed.cif,-0.33299226,Tl2Cu5S3,3.0,0.8944271909999159
CrystalFlow-gen,formula_Ti2C_relaxed.cif,-0.0019219592,-1.4282640197544156e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2C_relaxed.cif,-0.7160338,Ti2C,4.0,1.4142135623730951
CrystalFlow-gen,formula_TbTe2_relaxed.cif,0.8402616,-0.7709165761659507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbTe2_relaxed.cif,-1.3980247,TbTe2,4.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_TmMn2_relaxed.cif,-0.0029233918,-0.690056996799981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmMn2_relaxed.cif,-0.042360738,TmMn2,3.4166666666666665,1.440968038815882
CrystalFlow-gen,formula_Ti2Cr2NiS8_relaxed.cif,-0.001992818,-0.0499738414030606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Cr2NiS8_relaxed.cif,-1.2624836,Ti2Cr2NiS8,3.6923076923076925,1.4349813927828945
CrystalFlow-gen,formula_Ti3Mn5(As2P)2_relaxed.cif,-0.0011068732,-0.1201524376446119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti3Mn5(As2P)2_relaxed.cif,-0.66363835,Ti3Mn5(As2P)2,5.071428571428571,1.3343958351621001
CrystalFlow-gen,formula_TbHf(BiO3)2_relaxed.cif,1.0004526,-1.6548202651480235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbHf(BiO3)2_relaxed.cif,-2.8762786,TbHf(BiO3)2,3.3,1.9519221295943137
CrystalFlow-gen,formula_Ti4N3_relaxed.cif,-0.001751624,-0.1452369741022123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti4N3_relaxed.cif,-1.6966114,Ti4N3,4.785714285714286,1.3720980508784673
CrystalFlow-gen,formula_Tm6(GeRh)5_relaxed.cif,0.0004125312,-0.0628997205565253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm6(GeRh)5_relaxed.cif,-0.93897915,Tm6(GeRh)5,4.25,2.0463381929681126
CrystalFlow-gen,formula_TeWSe2_relaxed.cif,-0.0007844195,-4.07603435815994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TeWSe2_relaxed.cif,0.3404471,TeWSe2,4.5,1.5
CrystalFlow-gen,formula_Ti6CoRu_relaxed.cif,-0.0005583428,-0.7203327999258498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti6CoRu_relaxed.cif,-0.3090833,Ti6CoRu,8.75,2.165063509461097
CrystalFlow-gen,formula_TbGaFeSiGe_relaxed.cif,1.000613e-05,-0.1456963324221409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbGaFeSiGe_relaxed.cif,-0.5208742,TbGaFeSiGe,5.4,2.4166091947189146
CrystalFlow-gen,formula_Ti2Mn3P2CN_relaxed.cif,-0.0019412823,-1.817305882231884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Mn3P2CN_relaxed.cif,-0.82036984,Ti2Mn3P2CN,3.5555555555555554,1.892154040658489
CrystalFlow-gen,formula_TbHo5(BiPt3)2_relaxed.cif,-0.0010113902,-0.5047142797835423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbHo5(BiPt3)2_relaxed.cif,-1.1394949,TbHo5(BiPt3)2,5.571428571428571,1.2936264483053452
CrystalFlow-gen,formula_TbRh_relaxed.cif,-0.0012535118,-1.0763340568699345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbRh_relaxed.cif,-0.8753551,TbRh,8.0,0.0
CrystalFlow-gen,formula_TcN_relaxed.cif,-0.0020350479,-0.1398454579813051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TcN_relaxed.cif,-0.08881882,TcN,4.0,0.0
CrystalFlow-gen,formula_Tm4Sn5Ir3_relaxed.cif,0.00079841167,-0.8305340351433161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm4Sn5Ir3_relaxed.cif,-0.77985525,Tm4Sn5Ir3,3.5833333333333335,2.099933861392359
CrystalFlow-gen,formula_Ti2Co4Ge3_relaxed.cif,-0.00075448304,-0.0608679769788511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Co4Ge3_relaxed.cif,-0.4377743,Ti2Co4Ge3,6.555555555555555,2.114033065604494
CrystalFlow-gen,formula_TlI3_relaxed.cif,1.0000038,-0.3890920667491885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlI3_relaxed.cif,-0.5475469,TlI3,2.5,0.5
CrystalFlow-gen,formula_TiZnCo2_relaxed.cif,-0.00085345656,-5.6954147051093225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TiZnCo2_relaxed.cif,-0.31048453,TiZnCo2,8.0,0.0
CrystalFlow-gen,formula_Tc3N_relaxed.cif,-0.0019203946,-1.2695616623770421e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tc3N_relaxed.cif,-0.14370921,Tc3N,6.0,3.6742346141747673
CrystalFlow-gen,formula_TmInAg2_relaxed.cif,-0.00052298233,-5.9275044412240136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmInAg2_relaxed.cif,-0.3261525,TmInAg2,8.0,0.0
CrystalFlow-gen,formula_TlBrO_relaxed.cif,0.9981612,-0.4428905343359905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlBrO_relaxed.cif,-0.8449104,TlBrO,2.0,1.0
CrystalFlow-gen,formula_Tl3C2O5_relaxed.cif,0.9999757,-2.5981932842659754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl3C2O5_relaxed.cif,-1.1138932,Tl3C2O5,1.6,0.66332495807108
CrystalFlow-gen,formula_TlHg_relaxed.cif,-0.0008991286,-4.247089679681048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlHg_relaxed.cif,-0.04873979,TlHg,8.0,0.0
CrystalFlow-gen,formula_TbInAu2_relaxed.cif,0.00026854128,-6.51642279059929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbInAu2_relaxed.cif,-0.6681187,TbInAu2,8.0,0.0
CrystalFlow-gen,formula_Te4MoW3Se4_relaxed.cif,-0.0011326112,-5.435143964142194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te4MoW3Se4_relaxed.cif,-0.21529266,Te4MoW3Se4,3.3333333333333335,1.4907119849998598
CrystalFlow-gen,formula_Tl2Si2Te3Au7_relaxed.cif,1.0013447,-0.0160523327242355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl2Si2Te3Au7_relaxed.cif,-0.18686338,Tl2Si2Te3Au7,2.9285714285714284,1.533636468113135
CrystalFlow-gen,formula_Tm3Ti3S7_relaxed.cif,-0.0006278083,-2.2561676061687184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Ti3S7_relaxed.cif,-1.9912865,Tm3Ti3S7,4.3076923076923075,1.3803352649943355
CrystalFlow-gen,formula_Ti5(NiO4)3_relaxed.cif,1.001106,-2.342212005179805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti5(NiO4)3_relaxed.cif,-2.7083948,Ti5(NiO4)3,3.05,1.116915395184434
CrystalFlow-gen,formula_Tl4C2NO6_relaxed.cif,0.9992722,-0.2970023338710913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tl4C2NO6_relaxed.cif,-0.92613804,Tl4C2NO6,1.4615384615384615,0.7457969011409737
CrystalFlow-gen,formula_Te7OsW4_relaxed.cif,0.3842868,-3.809688553391189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Te7OsW4_relaxed.cif,0.41718665,Te7OsW4,4.0,1.4142135623730951
CrystalFlow-gen,formula_Tm2ZnCu_relaxed.cif,2.7079135e-05,-9.137038488372273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm2ZnCu_relaxed.cif,-0.30615094,Tm2ZnCu,8.0,0.0
CrystalFlow-gen,formula_TlPbCl6_relaxed.cif,1.0014713,-2.220345794986005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlPbCl6_relaxed.cif,-1.2691772,TlPbCl6,3.0,1.7320508075688772
CrystalFlow-gen,formula_Ti2AlNi_relaxed.cif,-0.00047472492,-0.2150834653562738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2AlNi_relaxed.cif,-0.349808,Ti2AlNi,12.0,0.0
CrystalFlow-gen,formula_Ti2Fe2GePN2_relaxed.cif,-0.0009930134,-0.2087528175212576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2Fe2GePN2_relaxed.cif,-0.8618964,Ti2Fe2GePN2,2.75,1.984313483298443
CrystalFlow-gen,formula_TbCuSi_relaxed.cif,0.00022108853,-0.0657192128847919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TbCuSi_relaxed.cif,-0.5952029,TbCuSi,5.166666666666667,2.3033791601808753
CrystalFlow-gen,formula_TmAlNi4_relaxed.cif,-0.0008442253,-1.3534401747281517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TmAlNi4_relaxed.cif,-0.56158924,TmAlNi4,7.0,1.0
CrystalFlow-gen,formula_ThZr_relaxed.cif,0.00076480955,-5.085018326451605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThZr_relaxed.cif,0.107236356,ThZr,12.0,0.0
CrystalFlow-gen,formula_Tm3Co4CuO12_relaxed.cif,0.99882495,-2.0634491341687866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Tm3Co4CuO12_relaxed.cif,-2.1198936,Tm3Co4CuO12,2.7,1.4177446878757827
CrystalFlow-gen,formula_ThMn5Cu3O11_relaxed.cif,-0.0006496757,-0.009055266293384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_ThMn5Cu3O11_relaxed.cif,-1.9515592,ThMn5Cu3O11,3.2,1.4352700094407322
CrystalFlow-gen,formula_Th(GaNi)2_relaxed.cif,-0.0011890605,-1.6592737061435412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Th(GaNi)2_relaxed.cif,-0.58532387,Th(GaNi)2,7.2,4.48998886412873
CrystalFlow-gen,formula_TlIrF3_relaxed.cif,0.9997128,-2.4357808255704216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_TlIrF3_relaxed.cif,-1.6343242,TlIrF3,4.8,3.919183588453085
CrystalFlow-gen,formula_Ti2RhW_relaxed.cif,-0.00025479496,-1.0453805807007804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part1/formula_Ti2RhW_relaxed.cif,-0.45158553,Ti2RhW,8.0,0.0
CrystalFlow-gen,formula_Ce(CuGe)2_relaxed.cif,0.00013025105,-7.515581892832471e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce(CuGe)2_relaxed.cif,-0.49207857,Ce(CuGe)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Ca3(Fe3O5)2_relaxed.cif,0.99900484,-1.1084748057106106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3(Fe3O5)2_relaxed.cif,-2.058342,Ca3(Fe3O5)2,2.789473684210526,1.0552598766191272
CrystalFlow-gen,formula_Ca2Al3Cd_relaxed.cif,-0.00076370686,-1.5637404884833512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Al3Cd_relaxed.cif,-0.15816905,Ca2Al3Cd,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Co2SnRu_relaxed.cif,-0.00012176484,-1.0264669679447704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2SnRu_relaxed.cif,0.12110481,Co2SnRu,8.0,0.0
CrystalFlow-gen,formula_Ca2LaCuRuO7_relaxed.cif,-0.0010187514,-3.300454063114742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2LaCuRuO7_relaxed.cif,-2.5020742,Ca2LaCuRuO7,2.8333333333333335,1.6244657241348273
CrystalFlow-gen,formula_CIN_relaxed.cif,1.0120912,-0.117213666546282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CIN_relaxed.cif,0.65551305,CIN,1.0,0.0
CrystalFlow-gen,formula_CdAg_relaxed.cif,-0.002078738,-7.714362725391929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdAg_relaxed.cif,-0.013942763,CdAg,12.0,0.0
CrystalFlow-gen,formula_CaTi2CrCu2GeS8_relaxed.cif,0.004484117,-0.0537052473653119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTi2CrCu2GeS8_relaxed.cif,-1.2898216,CaTi2CrCu2GeS8,3.2,1.32664991614216
CrystalFlow-gen,formula_CaWO3_relaxed.cif,0.9987656,-1.2157211835706476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaWO3_relaxed.cif,-2.4851084,CaWO3,3.0,1.7888543819998317
CrystalFlow-gen,formula_BiSbSeS_relaxed.cif,1.0018026,-0.1390076189191596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiSbSeS_relaxed.cif,-0.44750798,BiSbSeS,2.0,0.0
CrystalFlow-gen,formula_CaEu3Al5_relaxed.cif,-0.000150837,-0.0088927304233028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaEu3Al5_relaxed.cif,-0.29010653,CaEu3Al5,4.444444444444445,1.892154040658489
CrystalFlow-gen,formula_CdBr3_relaxed.cif,0.99673855,-0.5339598455594208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdBr3_relaxed.cif,-0.97061634,CdBr3,2.75,1.346291201783626
CrystalFlow-gen,formula_CdHg3_relaxed.cif,-0.00078186765,-0.3865010144260684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdHg3_relaxed.cif,0.016072333,CdHg3,8.0,0.0
CrystalFlow-gen,formula_CeNdV(Co3Ni)4_relaxed.cif,-0.0020284355,-0.0093090116760466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeNdV(Co3Ni)4_relaxed.cif,-0.08664844,CeNdV(Co3Ni)4,7.315789473684211,2.0787808061191053
CrystalFlow-gen,formula_Ce10Fe3C5O2_relaxed.cif,-0.00094576925,-0.1316130316538806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce10Fe3C5O2_relaxed.cif,-0.6683166,Ce10Fe3C5O2,2.4,1.2000000000000002
CrystalFlow-gen,formula_Ca2Ni5Sn_relaxed.cif,-0.00055400655,-0.9743730484995056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Ni5Sn_relaxed.cif,-0.26960555,Ca2Ni5Sn,5.0,1.7320508075688772
CrystalFlow-gen,formula_Br2O3_relaxed.cif,0.9990623,-1.4111538359372346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Br2O3_relaxed.cif,-0.15638712,Br2O3,1.4,0.4898979485566356
CrystalFlow-gen,formula_Cd3F7_relaxed.cif,0.997823,-2.9334864414443604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3F7_relaxed.cif,-2.3081665,Cd3F7,4.8,2.181742422927143
CrystalFlow-gen,formula_Cr3H3O5_relaxed.cif,1.0002427,-0.1999136073244964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3H3O5_relaxed.cif,-1.6719464,Cr3H3O5,2.090909090909091,1.378704626191191
CrystalFlow-gen,formula_CaIn4Sn_relaxed.cif,1.3049692e-05,-3.793355496771868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaIn4Sn_relaxed.cif,-0.24832924,CaIn4Sn,4.0,1.4142135623730951
CrystalFlow-gen,formula_Ca5V3O10_relaxed.cif,0.99907875,-0.1801507377183036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5V3O10_relaxed.cif,-2.8387084,Ca5V3O10,2.5555555555555554,1.3425606637327303
CrystalFlow-gen,formula_Ce2CoSn4_relaxed.cif,0.00084733963,-0.0178519708477386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2CoSn4_relaxed.cif,-0.53181446,Ce2CoSn4,5.714285714285714,4.462999814803802
CrystalFlow-gen,formula_CeAlO3_relaxed.cif,0.9987922,-0.1510013292992793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAlO3_relaxed.cif,-3.606998,CeAlO3,3.4,1.2000000000000002
CrystalFlow-gen,formula_Cr5Ge2Pt_relaxed.cif,-0.0007420331,-2.5176196952395777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr5Ge2Pt_relaxed.cif,-0.02828376,Cr5Ge2Pt,8.0,2.8284271247461903
CrystalFlow-gen,formula_Ce2Mg2Ga2Pt3_relaxed.cif,-0.0006363541,-0.0673928447977946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Mg2Ga2Pt3_relaxed.cif,-0.82296205,Ce2Mg2Ga2Pt3,5.111111111111111,2.282515398241571
CrystalFlow-gen,formula_CaPt2_relaxed.cif,-0.0022396892,-0.487657417412039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaPt2_relaxed.cif,-0.8287846,CaPt2,8.0,2.0
CrystalFlow-gen,formula_Ce(NiGe)2_relaxed.cif,-0.000977546,-1.1985277732765505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce(NiGe)2_relaxed.cif,-0.640575,Ce(NiGe)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Ce9Ti2Pb7_relaxed.cif,-0.00094309077,-0.4807769695572114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce9Ti2Pb7_relaxed.cif,-0.33290493,Ce9Ti2Pb7,4.277777777777778,2.2804861946415325
CrystalFlow-gen,formula_Cd(MoN2)2_relaxed.cif,0.00050370395,-0.1196495067902363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd(MoN2)2_relaxed.cif,-0.3715337,Cd(MoN2)2,2.642857142857143,0.8949974347244049
CrystalFlow-gen,formula_Ca(GaAg)2_relaxed.cif,-0.0007652715,-0.8397176336442459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(GaAg)2_relaxed.cif,-0.30017114,Ca(GaAg)2,5.4,1.2
CrystalFlow-gen,formula_CeAlGaCuSi_relaxed.cif,-0.00035410374,-0.0975105326972216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAlGaCuSi_relaxed.cif,-0.4632612,CeAlGaCuSi,5.2,0.9797958971132712
CrystalFlow-gen,formula_Ca2(NiBi)3_relaxed.cif,-0.0014854148,-0.032207674090093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2(NiBi)3_relaxed.cif,-0.35557082,Ca2(NiBi)3,4.0,0.8660254037844386
CrystalFlow-gen,formula_Ca2BiS4_relaxed.cif,1.0001734,-0.0507653920987788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2BiS4_relaxed.cif,-1.5480508,Ca2BiS4,4.571428571428571,1.1780301787479033
CrystalFlow-gen,formula_CaThBi2_relaxed.cif,-0.0015583485,-6.56033180450927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaThBi2_relaxed.cif,-0.77579784,CaThBi2,6.0,0.0
CrystalFlow-gen,formula_BiClOF_relaxed.cif,1.0018387,-1.3758144456163923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiClOF_relaxed.cif,-1.7533988,BiClOF,2.375,1.2183492931011204
CrystalFlow-gen,formula_Ca3IrO6_relaxed.cif,-0.003224872,-0.3296397733299272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3IrO6_relaxed.cif,-2.4163778,Ca3IrO6,2.45,1.4309088021254184
CrystalFlow-gen,formula_CdInGaTe3Se_relaxed.cif,0.99845505,-0.0993993015131904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdInGaTe3Se_relaxed.cif,-0.60541904,CdInGaTe3Se,3.4285714285714284,0.49487165930539345
CrystalFlow-gen,formula_Ce3Ga10IrW2_relaxed.cif,0.00012113899,-8.10869507721104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Ga10IrW2_relaxed.cif,-0.45539078,Ce3Ga10IrW2,5.0,2.0
CrystalFlow-gen,formula_Ca2(CuSi)3_relaxed.cif,-0.0003133081,-0.0625109362067073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2(CuSi)3_relaxed.cif,-0.42825338,Ca2(CuSi)3,6.375,3.07967124868873
CrystalFlow-gen,formula_Cr10B7N_relaxed.cif,-0.00091568753,-0.0076410657261352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr10B7N_relaxed.cif,-0.428087,Cr10B7N,2.7222222222222223,1.6601725330537704
CrystalFlow-gen,formula_BiPSe3_relaxed.cif,0.99991405,-0.1058096812727232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiPSe3_relaxed.cif,-0.30919704,BiPSe3,2.55,1.2439855304624727
CrystalFlow-gen,formula_Cr_relaxed.cif,-8.855015e-06,-9.09626881222945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr_relaxed.cif,0.08039197,Cr,8.0,0.0
CrystalFlow-gen,formula_Ca(SiRh)2_relaxed.cif,0.0005934574,-0.2894607889963518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(SiRh)2_relaxed.cif,-0.8876654,Ca(SiRh)2,4.9,2.1656407827707715
CrystalFlow-gen,formula_CaEr_relaxed.cif,-0.0012130551,-0.5180860837761262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaEr_relaxed.cif,0.3287361,CaEr,12.0,0.0
CrystalFlow-gen,formula_Bi3TeS4_relaxed.cif,1.0008172,-0.8031182781825933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi3TeS4_relaxed.cif,-0.5963257,Bi3TeS4,3.375,1.4947825928876748
CrystalFlow-gen,formula_Co5Ag2Ge3O10_relaxed.cif,1.0002496,-0.7180069912027931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co5Ag2Ge3O10_relaxed.cif,-1.389182,Co5Ag2Ge3O10,2.65,1.2359207094308275
CrystalFlow-gen,formula_Co3Bi_relaxed.cif,-0.001234293,-1.0382792316693744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Bi_relaxed.cif,0.41693094,Co3Bi,12.0,0.0
CrystalFlow-gen,formula_Cr9Ge5_relaxed.cif,-0.0014629215,-0.0392653943709788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr9Ge5_relaxed.cif,0.020798653,Cr9Ge5,4.428571428571429,2.381904571504724
CrystalFlow-gen,formula_BeOsW2_relaxed.cif,0.00095997006,-0.0614855103778454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BeOsW2_relaxed.cif,0.1581077,BeOsW2,12.0,0.0
CrystalFlow-gen,formula_Cd2AgICl4_relaxed.cif,0.99808526,-0.4678698745982382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd2AgICl4_relaxed.cif,-1.1357404,Cd2AgICl4,3.0,0.7071067811865476
CrystalFlow-gen,formula_CeBN2_relaxed.cif,0.9998207,-0.2639084329605362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeBN2_relaxed.cif,-1.5122572,CeBN2,2.75,1.5612494995995996
CrystalFlow-gen,formula_CaMgHg_relaxed.cif,-0.00153796,-2.050302819334496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMgHg_relaxed.cif,-0.3904928,CaMgHg,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_Ca5Si2B2Pt3_relaxed.cif,5.0969422e-05,-1.4408880406044453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5Si2B2Pt3_relaxed.cif,-0.723029,Ca5Si2B2Pt3,2.9166666666666665,1.9773017529507788
CrystalFlow-gen,formula_CeGdFeCu3_relaxed.cif,0.00074552745,-0.0695377722447888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGdFeCu3_relaxed.cif,-0.21703145,CeGdFeCu3,4.333333333333333,3.0912061651652345
CrystalFlow-gen,formula_Ca2GaH6_relaxed.cif,0.013441198,-0.1089080156370218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2GaH6_relaxed.cif,-0.5124538,Ca2GaH6,3.3333333333333335,2.3570226039551585
CrystalFlow-gen,formula_Ca2ZnHg_relaxed.cif,-0.0016856864,-1.045844175251033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2ZnHg_relaxed.cif,-0.4182843,Ca2ZnHg,8.0,0.0
CrystalFlow-gen,formula_Ce4U2Re5(C2N)3_relaxed.cif,-0.0017208941,-2.59462006119277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4U2Re5(C2N)3_relaxed.cif,-0.50329566,Ce4U2Re5(C2N)3,2.45,1.023474474522936
CrystalFlow-gen,formula_Ce3GeAs2_relaxed.cif,-0.0006132163,-0.1126014726071567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3GeAs2_relaxed.cif,-1.0683216,Ce3GeAs2,5.0,2.160246899469287
CrystalFlow-gen,formula_Cd(SiP2)2_relaxed.cif,0.99955285,-1.067092598594426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd(SiP2)2_relaxed.cif,-0.014530435,Cd(SiP2)2,3.142857142857143,1.124858267715973
CrystalFlow-gen,formula_Cd2SiSb2P3_relaxed.cif,1.001096,-0.6808705662344868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd2SiSb2P3_relaxed.cif,-0.010447025,Cd2SiSb2P3,2.5,1.0
CrystalFlow-gen,formula_Ce5SmS8_relaxed.cif,0.0027136877,-8.3284528299163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce5SmS8_relaxed.cif,-2.344747,Ce5SmS8,5.5,0.823754471047914
CrystalFlow-gen,formula_Co4AsSe4_relaxed.cif,0.00016614795,-1.060335152868246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co4AsSe4_relaxed.cif,-0.21648335,Co4AsSe4,4.555555555555555,0.6849348892187751
CrystalFlow-gen,formula_Ca2PbO4_relaxed.cif,0.9976492,-2.5744338675595664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2PbO4_relaxed.cif,-2.3895867,Ca2PbO4,3.7142857142857144,2.050385727772475
CrystalFlow-gen,formula_CaHo3_relaxed.cif,-0.0011690222,-6.221314278320588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaHo3_relaxed.cif,0.12541667,CaHo3,12.0,0.0
CrystalFlow-gen,formula_Co2Se5_relaxed.cif,0.0005414225,-1.785816130602524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2Se5_relaxed.cif,-0.48754722,Co2Se5,3.142857142857143,1.2453996981544782
CrystalFlow-gen,formula_CaZrMnSn5_relaxed.cif,0.00037581846,-0.1666283421717283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaZrMnSn5_relaxed.cif,-0.29871172,CaZrMnSn5,4.625,2.6427968139832467
CrystalFlow-gen,formula_Co5NiSe8_relaxed.cif,-0.001003921,-0.0082208842542282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co5NiSe8_relaxed.cif,-0.46227357,Co5NiSe8,4.071428571428571,0.9609731462195509
CrystalFlow-gen,formula_BeMoRu2_relaxed.cif,-0.000816226,2.103378509234981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BeMoRu2_relaxed.cif,-0.14504954,BeMoRu2,12.0,0.0
CrystalFlow-gen,formula_CaTa3O8_relaxed.cif,0.9993949,-1.3340158406584466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTa3O8_relaxed.cif,-3.213578,CaTa3O8,2.6666666666666665,1.5456030825826172
CrystalFlow-gen,formula_CeHfO4_relaxed.cif,0.99825764,-1.2911676476045295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeHfO4_relaxed.cif,-3.8420103,CeHfO4,3.0833333333333335,1.0374916331657276
CrystalFlow-gen,formula_Ce2CrTe4Cl3_relaxed.cif,-0.0037482306,-0.0944914231421519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2CrTe4Cl3_relaxed.cif,-1.6843559,Ce2CrTe4Cl3,1.6,0.66332495807108
CrystalFlow-gen,formula_CeDy(SbAu)2_relaxed.cif,-0.00023641065,-0.1005955626875591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeDy(SbAu)2_relaxed.cif,-0.91480625,CeDy(SbAu)2,4.833333333333333,1.5723301886761007
CrystalFlow-gen,formula_CeEuS2_relaxed.cif,-0.00219284,-1.1405232579961918e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeEuS2_relaxed.cif,-2.2463717,CeEuS2,6.0,0.0
CrystalFlow-gen,formula_Cr2Cu3WSe8_relaxed.cif,-0.0028329603,-0.0992523575820653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Cu3WSe8_relaxed.cif,-0.23986354,Cr2Cu3WSe8,4.214285714285714,0.860113898485164
CrystalFlow-gen,formula_CaTa3N4_relaxed.cif,-0.00021949038,-1.331414666815548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTa3N4_relaxed.cif,-1.3166122,CaTa3N4,4.75,0.6614378277661477
CrystalFlow-gen,formula_CaV2O5_relaxed.cif,-0.012433048,-13.367415022639936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaV2O5_relaxed.cif,-2.3818347,CaV2O5,3.0,0.8660254037844386
CrystalFlow-gen,formula_CdInPd2_relaxed.cif,-0.0010143071,-0.0312931395325412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdInPd2_relaxed.cif,-0.44600016,CdInPd2,11.0,0.7071067811865476
CrystalFlow-gen,formula_CdAu2_relaxed.cif,-0.0002824515,-5.6906352964763545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdAu2_relaxed.cif,-0.10983226,CdAu2,12.0,0.0
CrystalFlow-gen,formula_CaFe2CuTe3_relaxed.cif,0.00036973134,-0.095024716112266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaFe2CuTe3_relaxed.cif,-0.4565789,CaFe2CuTe3,4.571428571428571,1.840585532389304
CrystalFlow-gen,formula_Ca2NbCr2O9_relaxed.cif,0.99838316,-0.9820762999744592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2NbCr2O9_relaxed.cif,-2.6024525,Ca2NbCr2O9,2.2857142857142856,1.4846149779161806
CrystalFlow-gen,formula_CrB3Os_relaxed.cif,-0.0018491745,-0.3307245451227568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CrB3Os_relaxed.cif,-0.23137528,CrB3Os,3.8,2.3151673805580453
CrystalFlow-gen,formula_BiPbO4_relaxed.cif,0.0028940402,-0.1092881066145047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiPbO4_relaxed.cif,-1.2961583,BiPbO4,3.0833333333333335,1.3202482931462383
CrystalFlow-gen,formula_Cr2FeSe10S_relaxed.cif,-0.00089525804,-0.2338222378637927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2FeSe10S_relaxed.cif,-0.5832135,Cr2FeSe10S,3.4285714285714284,1.5452362609131383
CrystalFlow-gen,formula_CaIn2SnAu_relaxed.cif,0.0004607439,-0.1208148098918588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaIn2SnAu_relaxed.cif,-0.45562997,CaIn2SnAu,6.0,1.7888543819998317
CrystalFlow-gen,formula_CeCd2B5O12_relaxed.cif,1.0004551,-0.775307896160665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCd2B5O12_relaxed.cif,-2.633701,CeCd2B5O12,2.25,1.2599603168354152
CrystalFlow-gen,formula_CaCuBiAu_relaxed.cif,-0.0018188693,-3.6346365714849976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCuBiAu_relaxed.cif,-0.4197627,CaCuBiAu,8.0,0.0
CrystalFlow-gen,formula_CaAl_relaxed.cif,-0.0011186153,-0.782003080403303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAl_relaxed.cif,-0.14761074,CaAl,8.0,0.0
CrystalFlow-gen,formula_CaCu_relaxed.cif,-0.0015088171,-0.9936135434673112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCu_relaxed.cif,-0.15780792,CaCu,4.0,2.0
CrystalFlow-gen,formula_CoPd5RhO7_relaxed.cif,-0.00033935532,-0.0578512432000215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoPd5RhO7_relaxed.cif,-0.844339,CoPd5RhO7,3.2857142857142856,0.8806305718527108
CrystalFlow-gen,formula_CaSe3O8_relaxed.cif,0.9991995,-0.9252491658975996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSe3O8_relaxed.cif,-1.5971915,CaSe3O8,1.75,1.0897247358851685
CrystalFlow-gen,formula_CaSi_relaxed.cif,-0.0014956929,-2.7950739036940253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSi_relaxed.cif,-0.5129943,CaSi,4.833333333333333,2.266911751455907
CrystalFlow-gen,formula_Ce2B9Ir7_relaxed.cif,-5.267933e-05,-0.1845772252237265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2B9Ir7_relaxed.cif,-0.5213201,Ce2B9Ir7,3.0,1.7638342073763937
CrystalFlow-gen,formula_Ce2SeS_relaxed.cif,-0.0017892122,-1.033029244826012e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2SeS_relaxed.cif,-2.1713479,Ce2SeS,6.0,0.0
CrystalFlow-gen,formula_CdTe2_relaxed.cif,-0.0007872395,-0.3688447900514851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdTe2_relaxed.cif,-0.21152161,CdTe2,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_CaNdIn2_relaxed.cif,-0.00070002675,-3.181467486843218e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaNdIn2_relaxed.cif,-0.48338443,CaNdIn2,8.0,0.0
CrystalFlow-gen,formula_Ce3Si3Ru4_relaxed.cif,-0.0011087321,-0.1440812928929449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Si3Ru4_relaxed.cif,-0.7202983,Ce3Si3Ru4,4.1,1.374772708486752
CrystalFlow-gen,formula_Ce4(AlGe)3_relaxed.cif,0.0005479939,-0.0298415097070994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4(AlGe)3_relaxed.cif,-0.5893469,Ce4(AlGe)3,5.4,3.7469987990390385
CrystalFlow-gen,formula_Ca2InAs_relaxed.cif,-0.002263032,-1.7077217134567289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2InAs_relaxed.cif,-0.86143255,Ca2InAs,4.0,1.224744871391589
CrystalFlow-gen,formula_CeZrCo4_relaxed.cif,-0.0024306476,-1.0674253262302373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeZrCo4_relaxed.cif,-0.30760455,CeZrCo4,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Ce(CuS)2_relaxed.cif,0.0022377744,-0.6000368673863732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce(CuS)2_relaxed.cif,-1.1894553,Ce(CuS)2,3.2,1.7204650534085253
CrystalFlow-gen,formula_Cr4Sb2H3S11_relaxed.cif,-0.0014116243,-2.1606369491414488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr4Sb2H3S11_relaxed.cif,-0.75893295,Cr4Sb2H3S11,2.6,1.624807680927192
CrystalFlow-gen,formula_CrAs_relaxed.cif,0.00022645295,-4.533941064889937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CrAs_relaxed.cif,0.021051094,CrAs,4.333333333333333,3.0912061651652345
CrystalFlow-gen,formula_Ce2MgTl_relaxed.cif,-0.00032999367,-0.3387193728454207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2MgTl_relaxed.cif,-0.072369464,Ce2MgTl,8.0,0.0
CrystalFlow-gen,formula_Co4F11_relaxed.cif,1.0040172,-0.3602905068482243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co4F11_relaxed.cif,-2.0669258,Co4F11,1.9333333333333333,1.3399834161494522
CrystalFlow-gen,formula_Ce(FeSn)2_relaxed.cif,0.0001155138,-9.98679542854143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce(FeSn)2_relaxed.cif,-0.35483998,Ce(FeSn)2,2.8,1.8330302779823362
CrystalFlow-gen,formula_Cd5Hg3_relaxed.cif,-0.0015746094,-0.2361513175773255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd5Hg3_relaxed.cif,-0.032338366,Cd5Hg3,6.0,0.0
CrystalFlow-gen,formula_Cd2Te3O2_relaxed.cif,-0.0031343363,-1.756970250536775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd2Te3O2_relaxed.cif,-0.8478894,Cd2Te3O2,2.2857142857142856,1.2777531299998799
CrystalFlow-gen,formula_Ce3(AlSi)2_relaxed.cif,0.00044091418,-0.1542060367418355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3(AlSi)2_relaxed.cif,-0.6096126,Ce3(AlSi)2,4.285714285714286,3.238795442501324
CrystalFlow-gen,formula_Ca2NbZnO6_relaxed.cif,0.99807084,-0.2890674337397605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2NbZnO6_relaxed.cif,-2.6826947,Ca2NbZnO6,2.5,1.5652475842498528
CrystalFlow-gen,formula_BiPbO2_relaxed.cif,-0.0009453967,-3.422272146667426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiPbO2_relaxed.cif,-1.2667359,BiPbO2,2.75,1.6393596310755
CrystalFlow-gen,formula_Ca5(TeO4)3_relaxed.cif,0.9991286,-0.3739143107467456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5(TeO4)3_relaxed.cif,-2.5398226,Ca5(TeO4)3,2.5,1.7748239349298849
CrystalFlow-gen,formula_Ce2TmTe4_relaxed.cif,0.0003524199,-6.395262139335506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2TmTe4_relaxed.cif,-1.6450044,Ce2TmTe4,5.142857142857143,0.832993127835043
CrystalFlow-gen,formula_Ca2ZrTi2Cu_relaxed.cif,-0.0011200532,-1.7703905424317616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2ZrTi2Cu_relaxed.cif,0.005347401,Ca2ZrTi2Cu,5.833333333333333,1.950783318453271
CrystalFlow-gen,formula_Ca2Al2Ga2BN2O7_relaxed.cif,0.0077237114,-1.292598810819612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Al2Ga2BN2O7_relaxed.cif,-2.181,Ca2Al2Ga2BN2O7,2.25,1.346291201783626
CrystalFlow-gen,formula_Ca4Mn5O11_relaxed.cif,0.9969212,-0.0600264133820101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Mn5O11_relaxed.cif,-2.49266,Ca4Mn5O11,3.05,1.5644487847162014
CrystalFlow-gen,formula_Ce2SnIr2W3C2_relaxed.cif,7.017702e-05,-0.0347903915182851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2SnIr2W3C2_relaxed.cif,-0.39486617,Ce2SnIr2W3C2,2.5,1.4317821063276353
CrystalFlow-gen,formula_Ca7BN2_relaxed.cif,-0.0028549694,-4.6265220602132834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca7BN2_relaxed.cif,-0.49443144,Ca7BN2,2.9,1.8681541692269406
CrystalFlow-gen,formula_CoCuNi2_relaxed.cif,-0.00026603416,-1.0649731153631749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoCuNi2_relaxed.cif,0.023551032,CoCuNi2,12.0,0.0
CrystalFlow-gen,formula_CaGdCu2_relaxed.cif,-0.0009919107,-0.5790438084187314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGdCu2_relaxed.cif,-0.14427768,CaGdCu2,8.0,0.0
CrystalFlow-gen,formula_CaIn5O8_relaxed.cif,0.99940133,-0.1052331773030349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaIn5O8_relaxed.cif,-2.1059434,CaIn5O8,4.0,0.7559289460184544
CrystalFlow-gen,formula_CeZnP_relaxed.cif,0.99721205,-1.04432584861025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeZnP_relaxed.cif,-0.95788336,CeZnP,6.0,4.242640687119285
CrystalFlow-gen,formula_Cd2PtRh_relaxed.cif,-0.0011814572,-5.835886071094973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd2PtRh_relaxed.cif,-0.22233817,Cd2PtRh,12.0,0.0
CrystalFlow-gen,formula_Ce2OsRh_relaxed.cif,-0.001287289,-0.86015141243584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2OsRh_relaxed.cif,-0.4472935,Ce2OsRh,8.0,0.0
CrystalFlow-gen,formula_Cr4NiS9_relaxed.cif,-0.0011675134,-0.0414239684528544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr4NiS9_relaxed.cif,-0.90553725,Cr4NiS9,3.5714285714285716,1.3477115902938006
CrystalFlow-gen,formula_CaEuAg4_relaxed.cif,-0.0015350804,-1.2955160414014226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaEuAg4_relaxed.cif,-0.27317888,CaEuAg4,7.833333333333333,1.7716909687891083
CrystalFlow-gen,formula_Ce2TiV2CN4_relaxed.cif,-0.0016930625,-1.1270236338757402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2TiV2CN4_relaxed.cif,-1.2174004,Ce2TiV2CN4,2.6,1.0198039027185568
CrystalFlow-gen,formula_Cr3Cu(SnSe4)2_relaxed.cif,0.59013116,-0.0144440697435844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Cu(SnSe4)2_relaxed.cif,-0.6797664,Cr3Cu(SnSe4)2,3.5,1.1801936887041646
CrystalFlow-gen,formula_Cr2Fe4(O3F)3_relaxed.cif,-0.00045288727,-0.5268979014538975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Fe4(O3F)3_relaxed.cif,-1.9370741,Cr2Fe4(O3F)3,3.388888888888889,1.4196591487978485
CrystalFlow-gen,formula_CeAgRh2_relaxed.cif,-0.0011530966,-6.009959004645712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAgRh2_relaxed.cif,-0.50839674,CeAgRh2,12.0,0.0
CrystalFlow-gen,formula_CaRh2O4F3_relaxed.cif,0.9828266,-0.340021976990468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaRh2O4F3_relaxed.cif,-1.9178144,CaRh2O4F3,2.5,1.4317821063276353
CrystalFlow-gen,formula_Ca4Cr(IrO4)3_relaxed.cif,-0.0025836453,-0.060584141064283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Cr(IrO4)3_relaxed.cif,-2.2345665,Ca4Cr(IrO4)3,2.95,1.499166435056495
CrystalFlow-gen,formula_Cr3Pb3O10_relaxed.cif,0.6145195,-3.1245276251171457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Pb3O10_relaxed.cif,-1.68577,Cr3Pb3O10,3.0625,1.3448396744593758
CrystalFlow-gen,formula_CeSiRu_relaxed.cif,-0.0009749457,-3.4725382827884426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSiRu_relaxed.cif,-0.7406335,CeSiRu,3.6666666666666665,1.8856180831641267
CrystalFlow-gen,formula_Cl3F7_relaxed.cif,1.0004826,-0.1007866326756154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cl3F7_relaxed.cif,-0.97643983,Cl3F7,1.35,0.653834841531101
CrystalFlow-gen,formula_Co3Sn2Cl15_relaxed.cif,1.0015354,-0.2473662268854723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Sn2Cl15_relaxed.cif,-1.163117,Co3Sn2Cl15,2.0,1.4832396974191326
CrystalFlow-gen,formula_CeSi3Ir2_relaxed.cif,0.0008325651,-0.0847105049896347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSi3Ir2_relaxed.cif,-0.9568144,CeSi3Ir2,6.333333333333333,3.496029493900505
CrystalFlow-gen,formula_Cr2Te3O13_relaxed.cif,0.9993664,-0.2394480547438605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Te3O13_relaxed.cif,-1.441678,Cr2Te3O13,2.7777777777777777,1.3562839573037448
CrystalFlow-gen,formula_Ca4Te5Se_relaxed.cif,1.0013027,-0.4905592386094124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Te5Se_relaxed.cif,-1.4516652,Ca4Te5Se,4.7,2.051828452868319
CrystalFlow-gen,formula_CdI3_relaxed.cif,0.9989183,-1.660782174689816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdI3_relaxed.cif,-0.55999625,CdI3,5.0,4.123105625617661
CrystalFlow-gen,formula_Co3S4_relaxed.cif,0.0004763566,-1.3763756971121426e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3S4_relaxed.cif,-0.69555783,Co3S4,3.5714285714285716,0.6226998490772391
CrystalFlow-gen,formula_Ca(GaNi3)2_relaxed.cif,-0.0012012795,-0.5764276401848235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(GaNi3)2_relaxed.cif,-0.28550515,Ca(GaNi3)2,6.5,2.266911751455907
CrystalFlow-gen,formula_Ca3CeMn3O11_relaxed.cif,0.99658585,-0.4624065282797595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3CeMn3O11_relaxed.cif,-2.6220448,Ca3CeMn3O11,2.4444444444444446,1.6740576859243737
CrystalFlow-gen,formula_Co2Sn3Br2O13_relaxed.cif,0.99975884,-0.5069387731058855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2Sn3Br2O13_relaxed.cif,-1.1800835,Co2Sn3Br2O13,2.45,1.3592277219068187
CrystalFlow-gen,formula_Cd(CuSe)3_relaxed.cif,0.99676216,-0.1555303555887104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd(CuSe)3_relaxed.cif,-0.28129092,Cd(CuSe)3,3.857142857142857,0.7423074889580902
CrystalFlow-gen,formula_Ca2Ni16Sn_relaxed.cif,-0.00034543127,-1.2964408991496753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Ni16Sn_relaxed.cif,-0.062124327,Ca2Ni16Sn,8.105263157894736,1.4830529266953023
CrystalFlow-gen,formula_CaSe_relaxed.cif,0.99922216,-9.382273667051765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSe_relaxed.cif,-2.1133404,CaSe,6.0,0.0
CrystalFlow-gen,formula_CeB4Os3_relaxed.cif,-0.0013508797,-0.0614664888332212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeB4Os3_relaxed.cif,-0.42457592,CeB4Os3,3.4375,2.178553132241672
CrystalFlow-gen,formula_CoGeIr2_relaxed.cif,-0.0004454963,-0.7927847840870481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoGeIr2_relaxed.cif,-0.10225161,CoGeIr2,12.0,0.0
CrystalFlow-gen,formula_Co3H6O11_relaxed.cif,0.99758995,-0.1329676081161588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3H6O11_relaxed.cif,-0.97269166,Co3H6O11,1.5,0.8660254037844386
CrystalFlow-gen,formula_Ce2Al3Fe11_relaxed.cif,-0.000115156174,-0.5637675453548451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Al3Fe11_relaxed.cif,-0.20750716,Ce2Al3Fe11,5.4375,1.8360538526960477
CrystalFlow-gen,formula_CaAg3O5_relaxed.cif,-0.00296795,-0.5799592572039111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAg3O5_relaxed.cif,-0.99223185,CaAg3O5,3.6666666666666665,0.816496580927726
CrystalFlow-gen,formula_CeTh7TiAl6Si5_relaxed.cif,0.00092227384,-0.0188883062769034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTh7TiAl6Si5_relaxed.cif,-0.5535524,CeTh7TiAl6Si5,3.8,2.2494443758403984
CrystalFlow-gen,formula_CaPrZn2O4_relaxed.cif,0.9956881,-4.685703787352466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaPrZn2O4_relaxed.cif,-2.625644,CaPrZn2O4,2.75,1.479019945774904
CrystalFlow-gen,formula_CaCl2_relaxed.cif,1.000668,-1.564495697572036e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCl2_relaxed.cif,-2.742805,CaCl2,4.0,1.4142135623730951
CrystalFlow-gen,formula_CaGe_relaxed.cif,-0.0006109141,-1.382266732923845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGe_relaxed.cif,-0.49592316,CaGe,12.0,0.0
CrystalFlow-gen,formula_CdGaPd2_relaxed.cif,0.0005203113,3.49622768653315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdGaPd2_relaxed.cif,-0.511518,CdGaPd2,7.0,3.0
CrystalFlow-gen,formula_Ca2SmCuO4_relaxed.cif,0.0012538508,-2.508441275595538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2SmCuO4_relaxed.cif,-2.7663524,Ca2SmCuO4,3.5,0.8660254037844386
CrystalFlow-gen,formula_Ca5Mn4O11_relaxed.cif,0.9970522,-0.1870482449173031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5Mn4O11_relaxed.cif,-2.5720572,Ca5Mn4O11,2.75,1.4097872179871684
CrystalFlow-gen,formula_CaTi2BeO6_relaxed.cif,0.9993845,-1.658877924550825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTi2BeO6_relaxed.cif,-3.3577726,CaTi2BeO6,2.5,1.5
CrystalFlow-gen,formula_Ca2La(FeO2)4_relaxed.cif,0.99801207,-0.8597701835715952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2La(FeO2)4_relaxed.cif,-2.366082,Ca2La(FeO2)4,2.8666666666666667,1.1469767022723503
CrystalFlow-gen,formula_CaAl(FeS2)4_relaxed.cif,0.00051596016,-0.0309684506170489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAl(FeS2)4_relaxed.cif,-0.967975,CaAl(FeS2)4,3.5,1.0522085616183026
CrystalFlow-gen,formula_Ca2Si_relaxed.cif,1.0013115,-8.236180297160165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Si_relaxed.cif,-0.4630221,Ca2Si,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Ce2SnPt2_relaxed.cif,1.244992e-05,-5.625785745740222e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2SnPt2_relaxed.cif,-1.0329604,Ce2SnPt2,4.8,1.9390719429665315
CrystalFlow-gen,formula_Ce3SmZrO6_relaxed.cif,0.99918556,-0.5785193978625612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3SmZrO6_relaxed.cif,-3.2854416,Ce3SmZrO6,3.4545454545454546,0.6555547773570889
CrystalFlow-gen,formula_Ce2As2ICl_relaxed.cif,2.5354326e-05,-0.0922602075265607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2As2ICl_relaxed.cif,-1.6503074,Ce2As2ICl,4.5,0.9574271077563381
CrystalFlow-gen,formula_CaNd3HfCr2S11_relaxed.cif,0.005431205,-1.4887430910495612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaNd3HfCr2S11_relaxed.cif,-1.7698332,CaNd3HfCr2S11,3.388888888888889,1.6377114414426304
CrystalFlow-gen,formula_Ca4W3O13_relaxed.cif,0.99957657,-0.7608008034881167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4W3O13_relaxed.cif,-2.7489023,Ca4W3O13,2.5,1.7748239349298849
CrystalFlow-gen,formula_CaAg_relaxed.cif,-0.0019441098,-0.7861538055051344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAg_relaxed.cif,-0.31872892,CaAg,8.0,0.816496580927726
CrystalFlow-gen,formula_Ce2InNi2Ge3_relaxed.cif,-0.00038021803,-0.054250847452625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2InNi2Ge3_relaxed.cif,-0.62283397,Ce2InNi2Ge3,3.25,1.0897247358851685
CrystalFlow-gen,formula_Ca4Hf4Ta2N9_relaxed.cif,0.0006279275,-0.0498191363568986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Hf4Ta2N9_relaxed.cif,-1.5361929,Ca4Hf4Ta2N9,4.526315789473684,1.229823310057676
CrystalFlow-gen,formula_Ce3Ga3Pt5_relaxed.cif,-0.0013361722,-0.0405147869357687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Ga3Pt5_relaxed.cif,-1.0061322,Ce3Ga3Pt5,4.2727272727272725,1.3545149477955765
CrystalFlow-gen,formula_CaF3_relaxed.cif,1.0000042,-6.414270459870076e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaF3_relaxed.cif,-3.24918,CaF3,3.1666666666666665,2.1921577396609844
CrystalFlow-gen,formula_CeMg2ZrO6_relaxed.cif,1.0003785,-0.3298559848800426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeMg2ZrO6_relaxed.cif,-3.4495173,CeMg2ZrO6,4.0,1.1832159566199232
CrystalFlow-gen,formula_CaCeAl2Pd_relaxed.cif,-0.0013805106,-0.0362504898828222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCeAl2Pd_relaxed.cif,-0.58775175,CaCeAl2Pd,5.2,1.6
CrystalFlow-gen,formula_CrCo2(CuS)3_relaxed.cif,0.00071603805,-2.224776931774908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CrCo2(CuS)3_relaxed.cif,-0.49942303,CrCo2(CuS)3,4.888888888888889,1.4487116456005886
CrystalFlow-gen,formula_CoCuSb_relaxed.cif,0.00084620714,-1.3182480681286214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoCuSb_relaxed.cif,-0.04335399,CoCuSb,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_CaMgAu2_relaxed.cif,-0.0007380694,-0.674098718383298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMgAu2_relaxed.cif,-0.712394,CaMgAu2,8.25,0.82915619758885
CrystalFlow-gen,formula_Cd5HgP4_relaxed.cif,-0.0017456152,-0.4026635025990758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd5HgP4_relaxed.cif,-0.02048552,Cd5HgP4,2.95,1.2031209415515967
CrystalFlow-gen,formula_Ce3(AlNi)4_relaxed.cif,-0.0008891672,-0.0641114876535259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3(AlNi)4_relaxed.cif,-0.55027974,Ce3(AlNi)4,4.818181818181818,1.6958871005616027
CrystalFlow-gen,formula_Ce3Sb4PdPt4_relaxed.cif,-0.0011347346,-0.0938750962666664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Sb4PdPt4_relaxed.cif,-0.9379784,Ce3Sb4PdPt4,5.5,1.6072751268321592
CrystalFlow-gen,formula_Ce3In11_relaxed.cif,0.00023724511,-5.5445450649463626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3In11_relaxed.cif,-0.32965833,Ce3In11,9.428571428571429,2.1946130708196026
CrystalFlow-gen,formula_Bi4C3O13_relaxed.cif,0.01002891,-0.758155063540342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi4C3O13_relaxed.cif,-1.6554794,Bi4C3O13,1.9,0.9433981132056604
CrystalFlow-gen,formula_Ca2GaAu2_relaxed.cif,-0.0009758435,-7.030508328688544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2GaAu2_relaxed.cif,-0.71887195,Ca2GaAu2,4.4,1.7435595774162693
CrystalFlow-gen,formula_CePmHg2_relaxed.cif,-0.0018827915,-4.6743972828309465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePmHg2_relaxed.cif,-0.34392482,CePmHg2,5.5,2.5
CrystalFlow-gen,formula_Ce7In5Au8_relaxed.cif,0.00052064285,-5.450860383222746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce7In5Au8_relaxed.cif,-0.5968616,Ce7In5Au8,4.35,1.9817921182606413
CrystalFlow-gen,formula_Ca2TbCu2F13_relaxed.cif,0.99768865,-0.0898937201905647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2TbCu2F13_relaxed.cif,-3.193417,Ca2TbCu2F13,2.2777777777777777,1.879880479520959
CrystalFlow-gen,formula_Ce9CoNiSn7_relaxed.cif,0.0004374571,-3.3791245847507335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce9CoNiSn7_relaxed.cif,-0.596061,Ce9CoNiSn7,2.2777777777777777,2.0764701767811955
CrystalFlow-gen,formula_CoCu2GeTe4_relaxed.cif,0.0009874739,-0.2478080474948717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoCu2GeTe4_relaxed.cif,-0.19781934,CoCu2GeTe4,3.875,1.5360257159305635
CrystalFlow-gen,formula_Ce3Si7NiSn_relaxed.cif,0.000266511,-0.2571378976753862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Si7NiSn_relaxed.cif,-0.5811193,Ce3Si7NiSn,5.25,3.677068578818368
CrystalFlow-gen,formula_Ca4(SiO3)3_relaxed.cif,1.0005534,-0.7367462519388203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4(SiO3)3_relaxed.cif,-3.2552009,Ca4(SiO3)3,2.3125,1.4017288432503627
CrystalFlow-gen,formula_Ce5NiPb3_relaxed.cif,-0.00056888163,-0.0331649309120505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce5NiPb3_relaxed.cif,-0.4128568,Ce5NiPb3,3.2222222222222223,1.9309052441091963
CrystalFlow-gen,formula_Ce2B3Pt4_relaxed.cif,-0.0012950599,-0.0607559894650526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2B3Pt4_relaxed.cif,-0.8106544,Ce2B3Pt4,3.5555555555555554,3.531166351571267
CrystalFlow-gen,formula_C2SO7_relaxed.cif,0.9986739,-0.6186484840677219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_C2SO7_relaxed.cif,-1.571407,C2SO7,1.4,0.66332495807108
CrystalFlow-gen,formula_Cr2Cu4Se7_relaxed.cif,0.00014641881,-0.0545748436720166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Cu4Se7_relaxed.cif,-0.41672918,Cr2Cu4Se7,3.6153846153846154,0.6249260311258431
CrystalFlow-gen,formula_Bi2Pb3S7_relaxed.cif,0.9989927,-0.1330990616946052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi2Pb3S7_relaxed.cif,-0.77063787,Bi2Pb3S7,3.0833333333333335,1.4409680388158819
CrystalFlow-gen,formula_Ce2Al3Pd4_relaxed.cif,-0.00047357008,-0.8716255299731605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Al3Pd4_relaxed.cif,-0.79454184,Ce2Al3Pd4,5.444444444444445,2.6712922844825124
CrystalFlow-gen,formula_Ce3Sn5Pd2_relaxed.cif,0.00046152994,-0.0032784386718257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Sn5Pd2_relaxed.cif,-0.69005406,Ce3Sn5Pd2,3.6,2.5768197453450252
CrystalFlow-gen,formula_CeCdAu2_relaxed.cif,-0.00036076456,-4.7695785482346896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCdAu2_relaxed.cif,-0.5817506,CeCdAu2,8.0,0.0
CrystalFlow-gen,formula_CeHfThZrO5_relaxed.cif,0.0028952137,-0.2101334388876583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeHfThZrO5_relaxed.cif,-3.2502058,CeHfThZrO5,3.2222222222222223,1.227262335243029
CrystalFlow-gen,formula_Ca3Dy2(FeO4)3_relaxed.cif,0.99950755,-0.0803683474061039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Dy2(FeO4)3_relaxed.cif,-2.5660834,Ca3Dy2(FeO4)3,3.0,1.8973665961010275
CrystalFlow-gen,formula_CdAu3_relaxed.cif,-0.0009968281,-5.486509091879552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdAu3_relaxed.cif,-0.1261779,CdAu3,12.0,0.0
CrystalFlow-gen,formula_Ca(PbO2)2_relaxed.cif,-0.023884974,-7.656793621349768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(PbO2)2_relaxed.cif,-1.8216835,Ca(PbO2)2,3.4285714285714284,1.953542047311049
CrystalFlow-gen,formula_Ca7(HN2)3_relaxed.cif,1.0003096,-3.4170776850683096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca7(HN2)3_relaxed.cif,-0.874169,Ca7(HN2)3,3.0625,1.7842628029525247
CrystalFlow-gen,formula_Ce5Sn3F_relaxed.cif,0.00076849014,-0.0064451714862974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce5Sn3F_relaxed.cif,-1.1638058,Ce5Sn3F,3.7222222222222223,2.724488852275384
CrystalFlow-gen,formula_CeY3ErCu(C3N)2_relaxed.cif,0.0009821691,-0.1771991448545593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeY3ErCu(C3N)2_relaxed.cif,-0.6306214,CeY3ErCu(C3N)2,2.9285714285714284,2.016513459070443
CrystalFlow-gen,formula_Ce2USeS2_relaxed.cif,-0.0006323755,-0.0243339693315009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2USeS2_relaxed.cif,-1.962783,Ce2USeS2,5.333333333333333,0.9428090415820634
CrystalFlow-gen,formula_Ce2Er(Cu2N3)2_relaxed.cif,-0.00040238723,-1.3398826455201425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Er(Cu2N3)2_relaxed.cif,-0.72827744,Ce2Er(Cu2N3)2,2.230769230769231,1.049090899768143
CrystalFlow-gen,formula_CeMgHg2_relaxed.cif,-0.0013421364,5.3132827068135546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeMgHg2_relaxed.cif,-0.3253718,CeMgHg2,8.0,0.0
CrystalFlow-gen,formula_BiTe_relaxed.cif,0.003546659,-0.3632680490518827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiTe_relaxed.cif,-0.06031938,BiTe,6.0,0.0
CrystalFlow-gen,formula_CaPAu_relaxed.cif,0.0011167042,-0.1615569267425329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaPAu_relaxed.cif,-0.7990104,CaPAu,4.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Ce2MgBeCl3_relaxed.cif,-0.000266172,-9.083854474753586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2MgBeCl3_relaxed.cif,-1.556537,Ce2MgBeCl3,3.2857142857142856,1.905952009160905
CrystalFlow-gen,formula_Ce2Se2S_relaxed.cif,0.86693275,-0.5464718285654807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Se2S_relaxed.cif,-2.1100025,Ce2Se2S,4.0,0.6324555320336759
CrystalFlow-gen,formula_Ca2AgH2Br_relaxed.cif,-0.0012274347,-13.369906161357992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2AgH2Br_relaxed.cif,-0.84036815,Ca2AgH2Br,4.166666666666667,3.2360813064912666
CrystalFlow-gen,formula_Cr3Cu3Se8_relaxed.cif,-0.0027164817,-0.0264867550309421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Cu3Se8_relaxed.cif,-0.4516164,Cr3Cu3Se8,3.857142857142857,0.8329931278350431
CrystalFlow-gen,formula_CaGd2F6_relaxed.cif,1.0015008,-0.0997226772127801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGd2F6_relaxed.cif,-4.080286,CaGd2F6,4.111111111111111,1.4487116456005886
CrystalFlow-gen,formula_Ce11Ir4Rh3_relaxed.cif,-0.0010867491,-0.523205457877146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce11Ir4Rh3_relaxed.cif,-0.6241833,Ce11Ir4Rh3,3.7222222222222223,1.5918387535438228
CrystalFlow-gen,formula_CaTiSeO7_relaxed.cif,0.99987257,-0.3932099949558659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTiSeO7_relaxed.cif,-2.143397,CaTiSeO7,2.0,1.4832396974191326
CrystalFlow-gen,formula_Cr5S9_relaxed.cif,0.0008343309,-0.0548899337653245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr5S9_relaxed.cif,-0.97371864,Cr5S9,3.642857142857143,1.493181782883348
CrystalFlow-gen,formula_CaLa3Mg2_relaxed.cif,-0.00048028678,-0.0104804587498654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaLa3Mg2_relaxed.cif,-0.04643792,CaLa3Mg2,6.666666666666667,1.4907119849998596
CrystalFlow-gen,formula_Ca3Al3GaAu7_relaxed.cif,-0.0002717115,-0.0655361197854574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Al3GaAu7_relaxed.cif,-0.6460532,Ca3Al3GaAu7,4.857142857142857,2.030381486221699
CrystalFlow-gen,formula_Ce3Ga5Pt4_relaxed.cif,-0.00071780384,-0.1638937232455793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Ga5Pt4_relaxed.cif,-0.93499076,Ce3Ga5Pt4,5.0,3.3416562759605704
CrystalFlow-gen,formula_CaSmGd2In(BO4)3_relaxed.cif,1.0013411,-0.9648960029022404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSmGd2In(BO4)3_relaxed.cif,-3.1635745,CaSmGd2In(BO4)3,2.4,1.8000000000000003
CrystalFlow-gen,formula_CdPd2Pb_relaxed.cif,-0.001143463,-5.0320049465074566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdPd2Pb_relaxed.cif,-0.31297106,CdPd2Pb,8.0,0.0
CrystalFlow-gen,formula_CaBrF_relaxed.cif,1.0002327,-0.0938287792601532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaBrF_relaxed.cif,-3.0692837,CaBrF,3.5,2.6299556396765835
CrystalFlow-gen,formula_Ca3Si3N2_relaxed.cif,0.99653053,-0.1278148338108078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Si3N2_relaxed.cif,-0.84018874,Ca3Si3N2,1.75,0.4330127018922193
CrystalFlow-gen,formula_Ce2MgGa13_relaxed.cif,-0.00013095886,-0.0201648236235701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2MgGa13_relaxed.cif,-0.3778749,Ce2MgGa13,5.375,2.6427968139832467
CrystalFlow-gen,formula_CaMg4_relaxed.cif,-0.000678882,-1.346016748449706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMg4_relaxed.cif,-0.009899631,CaMg4,8.0,0.0
CrystalFlow-gen,formula_Ce4Si3Pd11_relaxed.cif,-3.2190233e-05,-0.5360893188184459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4Si3Pd11_relaxed.cif,-0.8112191,Ce4Si3Pd11,4.388888888888889,2.1638157882389386
CrystalFlow-gen,formula_Ca3Ti3(CO6)2_relaxed.cif,1.0005162,-0.4080060532532966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Ti3(CO6)2_relaxed.cif,-2.8860493,Ca3Ti3(CO6)2,2.05,1.3592277219068185
CrystalFlow-gen,formula_Ca2Sm5TiO12_relaxed.cif,0.9988998,-1.403264759983193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Sm5TiO12_relaxed.cif,-3.6052139,Ca2Sm5TiO12,3.55,1.7457090250096092
CrystalFlow-gen,formula_Ca2Zr_relaxed.cif,-0.0019602329,-7.199330096830876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Zr_relaxed.cif,0.4699557,Ca2Zr,9.333333333333334,1.8856180831641267
CrystalFlow-gen,formula_CaFe2Ni3_relaxed.cif,-0.0003598854,-8.629984657272013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaFe2Ni3_relaxed.cif,-0.07135372,CaFe2Ni3,7.0,1.0
CrystalFlow-gen,formula_Ca(SiPd)2_relaxed.cif,0.00023794919,-9.920404559714508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(SiPd)2_relaxed.cif,-0.7697642,Ca(SiPd)2,6.8,4.621688003316537
CrystalFlow-gen,formula_Ce(NdI)2_relaxed.cif,0.00078686327,-0.0534620875662816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce(NdI)2_relaxed.cif,-0.80611444,Ce(NdI)2,4.8,3.6
CrystalFlow-gen,formula_CaSn4S9_relaxed.cif,0.99995327,-0.0819556726623718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSn4S9_relaxed.cif,-0.88254476,CaSn4S9,2.5,1.546886273407694
CrystalFlow-gen,formula_CeHg_relaxed.cif,-0.0018524677,-0.4408811738234937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeHg_relaxed.cif,-0.29068303,CeHg,8.0,0.0
CrystalFlow-gen,formula_Cr2Fe3CuS8_relaxed.cif,0.0001680702,-0.0305655793708533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Fe3CuS8_relaxed.cif,-0.7584901,Cr2Fe3CuS8,3.857142857142857,1.406979685970872
CrystalFlow-gen,formula_CeTm2Mg_relaxed.cif,-0.0004378818,-5.111547808294661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTm2Mg_relaxed.cif,0.022615328,CeTm2Mg,12.0,0.0
CrystalFlow-gen,formula_Ce2Sn2SbRh_relaxed.cif,0.00013605878,-1.0089677804951861e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Sn2SbRh_relaxed.cif,-0.8321873,Ce2Sn2SbRh,4.5,2.29128784747792
CrystalFlow-gen,formula_CdI2_relaxed.cif,0.9987067,-0.3805695586356402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdI2_relaxed.cif,-0.57899374,CdI2,4.0,1.4142135623730951
CrystalFlow-gen,formula_CePmRh2_relaxed.cif,-0.0019965358,-1.0475295569902463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePmRh2_relaxed.cif,-0.5969177,CePmRh2,8.0,0.0
CrystalFlow-gen,formula_Ce2Fe16C_relaxed.cif,-0.0010470636,-1.0284538546166236e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Fe16C_relaxed.cif,0.023098722,Ce2Fe16C,4.052631578947368,3.086024255635589
CrystalFlow-gen,formula_CaRh2PbC_relaxed.cif,-0.001007922,-1.1993104459137789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaRh2PbC_relaxed.cif,-0.30637604,CaRh2PbC,2.6,1.2000000000000002
CrystalFlow-gen,formula_Ca3CeZr2TiRuO12_relaxed.cif,1.0005572,-0.2641629386696512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3CeZr2TiRuO12_relaxed.cif,-3.3171258,Ca3CeZr2TiRuO12,3.15,1.6209565077447328
CrystalFlow-gen,formula_Ce2(SbAu)3_relaxed.cif,8.40053e-06,-0.6375715771230241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2(SbAu)3_relaxed.cif,-0.7749765,Ce2(SbAu)3,8.0,2.8284271247461903
CrystalFlow-gen,formula_Ca3Ga4Pd3Rh2_relaxed.cif,-0.000512369,-1.3823025009527716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Ga4Pd3Rh2_relaxed.cif,-0.6874739,Ca3Ga4Pd3Rh2,4.75,1.8763883748662837
CrystalFlow-gen,formula_CeCoSiC2_relaxed.cif,0.00045858324,-0.3377656673682951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCoSiC2_relaxed.cif,-0.41454643,CeCoSiC2,4.8,1.6000000000000003
CrystalFlow-gen,formula_CeTe2_relaxed.cif,0.0011449419,-0.0737313866222434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTe2_relaxed.cif,-1.317505,CeTe2,8.0,0.0
CrystalFlow-gen,formula_Ce4(NiSb)7_relaxed.cif,-0.00035198778,-0.0270653415981741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4(NiSb)7_relaxed.cif,-0.741341,Ce4(NiSb)7,3.888888888888889,1.7284832429004493
CrystalFlow-gen,formula_CaHoErIn_relaxed.cif,-0.0011120029,-8.328040892047409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaHoErIn_relaxed.cif,-0.2480131,CaHoErIn,12.0,0.0
CrystalFlow-gen,formula_BiB2Te4PCl2_relaxed.cif,0.99811983,-0.0846065149647178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiB2Te4PCl2_relaxed.cif,-0.5584316,BiB2Te4PCl2,1.3,0.45825756949558394
CrystalFlow-gen,formula_Co4PO9_relaxed.cif,0.001968272,-0.1434620884166216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co4PO9_relaxed.cif,-1.480977,Co4PO9,2.357142857142857,1.0424656799518874
CrystalFlow-gen,formula_Ca2As7Ir3_relaxed.cif,-0.0008450337,-0.0108485327066748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2As7Ir3_relaxed.cif,-0.6178843,Ca2As7Ir3,4.0,2.041241452319315
CrystalFlow-gen,formula_Ca(PRh)2_relaxed.cif,-0.0007282235,-0.6422170466746724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(PRh)2_relaxed.cif,-0.8704208,Ca(PRh)2,3.8,1.6000000000000003
CrystalFlow-gen,formula_CaLa(GaO3)2_relaxed.cif,0.99774563,-0.320173817661968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaLa(GaO3)2_relaxed.cif,-2.8038876,CaLa(GaO3)2,3.1,1.8681541692269406
CrystalFlow-gen,formula_Ca2WN2_relaxed.cif,-0.00034303963,-0.607659703077215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2WN2_relaxed.cif,-0.9596051,Ca2WN2,1.8,0.7483314773547883
CrystalFlow-gen,formula_Ca3EuCo2IrWO12_relaxed.cif,-0.00079895556,-0.0449631141826961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3EuCo2IrWO12_relaxed.cif,-2.3362134,Ca3EuCo2IrWO12,2.5,1.466287829861518
CrystalFlow-gen,formula_CdPbF5_relaxed.cif,0.99953043,-8.486183402271537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdPbF5_relaxed.cif,-2.4464526,CdPbF5,3.4285714285714284,1.6781914463529615
CrystalFlow-gen,formula_CaAs_relaxed.cif,-0.0010327771,-5.032913722141919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAs_relaxed.cif,-1.0493904,CaAs,10.0,0.0
CrystalFlow-gen,formula_Ca3(SnTe3)2_relaxed.cif,1.0011817,-0.4673963983079576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3(SnTe3)2_relaxed.cif,-1.0896481,Ca3(SnTe3)2,3.909090909090909,1.928473039599675
CrystalFlow-gen,formula_CaZr(SnO3)2_relaxed.cif,0.9991598,-0.410958566051613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaZr(SnO3)2_relaxed.cif,-2.6185107,CaZr(SnO3)2,3.2,1.16619037896906
CrystalFlow-gen,formula_BiTe2Pb_relaxed.cif,-0.002457533,-5.983459853963085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiTe2Pb_relaxed.cif,-0.38409567,BiTe2Pb,6.0,0.0
CrystalFlow-gen,formula_CaAl5_relaxed.cif,4.65326e-05,-0.0843081085843739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAl5_relaxed.cif,-0.21675882,CaAl5,7.666666666666667,3.0368111930481
CrystalFlow-gen,formula_Ca3La2Mn3O12_relaxed.cif,0.9963461,-0.7034716494772668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3La2Mn3O12_relaxed.cif,-2.6476657,Ca3La2Mn3O12,2.4,1.7146428199482249
CrystalFlow-gen,formula_Ca3Co2O5_relaxed.cif,0.9983218,-0.5282437439224378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Co2O5_relaxed.cif,-2.3822157,Ca3Co2O5,2.7,1.4177446878757827
CrystalFlow-gen,formula_CeNdHg2_relaxed.cif,-0.001716841,-8.836728615665197e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeNdHg2_relaxed.cif,-0.39334136,CeNdHg2,8.0,0.0
CrystalFlow-gen,formula_Cr2IBr2_relaxed.cif,0.00010360405,-0.9768784439858752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2IBr2_relaxed.cif,-0.012713939,Cr2IBr2,3.2,0.7483314773547882
CrystalFlow-gen,formula_Ca2Ga2SnAs4_relaxed.cif,1.0004538,-0.0768817905332699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Ga2SnAs4_relaxed.cif,-0.6267056,Ca2Ga2SnAs4,3.5555555555555554,1.1653431646335017
CrystalFlow-gen,formula_CaLu3(ScTe4)2_relaxed.cif,1.0015804,-0.025740409349771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaLu3(ScTe4)2_relaxed.cif,-1.5470797,CaLu3(ScTe4)2,5.142857142857143,0.832993127835043
CrystalFlow-gen,formula_Cd7S8_relaxed.cif,0.99989104,-0.1295566444332526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd7S8_relaxed.cif,-0.8365016,Cd7S8,3.6,1.0832051206181281
CrystalFlow-gen,formula_Ca2Ho5FeO12_relaxed.cif,0.99988437,-1.0393937143593135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Ho5FeO12_relaxed.cif,-3.2882638,Ca2Ho5FeO12,3.3,1.7916472867168918
CrystalFlow-gen,formula_Ce2Rh3W_relaxed.cif,-0.0006457567,-6.662192250855242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Rh3W_relaxed.cif,-0.55448616,Ce2Rh3W,7.333333333333333,1.885618083164127
CrystalFlow-gen,formula_Ce5Ge2Pd5_relaxed.cif,-0.00010293722,-0.038130127909923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce5Ge2Pd5_relaxed.cif,-0.77596915,Ce5Ge2Pd5,4.5,2.8136571693556887
CrystalFlow-gen,formula_CdMoSe4_relaxed.cif,0.00081340596,-0.7907700004352026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdMoSe4_relaxed.cif,-0.37263042,CdMoSe4,3.0,2.0
CrystalFlow-gen,formula_Ca2NdCd_relaxed.cif,-0.0007598698,-0.3610988994016927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2NdCd_relaxed.cif,-0.13402678,Ca2NdCd,5.0,3.0
CrystalFlow-gen,formula_CaEu2CrO6_relaxed.cif,-0.0018856972,-0.0809379682840969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaEu2CrO6_relaxed.cif,-2.8721228,CaEu2CrO6,2.3,1.3453624047073711
CrystalFlow-gen,formula_CaMn2H4O7_relaxed.cif,0.9978447,-0.2643857523082281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMn2H4O7_relaxed.cif,-1.85011,CaMn2H4O7,1.9285714285714286,1.751092953161609
CrystalFlow-gen,formula_CaCr5O12_relaxed.cif,0.9996848,-0.1503512158073924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCr5O12_relaxed.cif,-1.9221992,CaCr5O12,1.9444444444444444,1.078693768830422
CrystalFlow-gen,formula_CaAs2Pd3_relaxed.cif,-1.1455268e-05,-0.7698798191802008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAs2Pd3_relaxed.cif,-0.681893,CaAs2Pd3,4.833333333333333,2.939198681424733
CrystalFlow-gen,formula_Ca4Ge4O11_relaxed.cif,0.999015,-12.587486630506572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Ge4O11_relaxed.cif,-2.6235595,Ca4Ge4O11,2.789473684210526,1.3210421471590665
CrystalFlow-gen,formula_CeCu2SF4_relaxed.cif,0.0037722029,-0.6260683408869899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCu2SF4_relaxed.cif,-2.4661434,CeCu2SF4,2.125,1.165922381636102
CrystalFlow-gen,formula_CaZn2Ge4O13_relaxed.cif,0.9988352,-0.1695061964575946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaZn2Ge4O13_relaxed.cif,-1.9319873,CaZn2Ge4O13,2.2,1.2884098726725126
CrystalFlow-gen,formula_Cd(NiH4)2_relaxed.cif,0.99642766,-0.169843306830872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd(NiH4)2_relaxed.cif,-0.08886297,Cd(NiH4)2,2.5454545454545454,1.827250112931071
CrystalFlow-gen,formula_Ce2GdPd3_relaxed.cif,-0.0011387505,-0.0161125670914783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2GdPd3_relaxed.cif,-0.7533722,Ce2GdPd3,5.333333333333333,2.211083193570267
CrystalFlow-gen,formula_Cr7B7Ir6_relaxed.cif,0.00037043542,-1.6461293648342878e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr7B7Ir6_relaxed.cif,-0.36599243,Cr7B7Ir6,4.05,1.909842925478428
CrystalFlow-gen,formula_CeTl_relaxed.cif,0.00012218207,-0.0267597697242736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTl_relaxed.cif,-0.21312597,CeTl,4.833333333333333,3.304037933599835
CrystalFlow-gen,formula_CeCoPbO5_relaxed.cif,0.0070314854,-6.533390748712273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCoPbO5_relaxed.cif,-2.2234974,CeCoPbO5,3.25,1.8540496217739157
CrystalFlow-gen,formula_Cd3SbTe2_relaxed.cif,0.99914587,-0.7706940387933425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3SbTe2_relaxed.cif,-0.29509228,Cd3SbTe2,4.0,0.0
CrystalFlow-gen,formula_CdCu3Mo4_relaxed.cif,-0.0003030114,-0.0346577742636915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdCu3Mo4_relaxed.cif,0.10559031,CdCu3Mo4,7.0,2.8722813232690143
CrystalFlow-gen,formula_Cd2BiPd_relaxed.cif,-0.0014271885,-0.0953718141704539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd2BiPd_relaxed.cif,-0.2274886,Cd2BiPd,4.5,1.8027756377319946
CrystalFlow-gen,formula_CaMg3As2_relaxed.cif,0.0007687211,-0.1785696380537963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMg3As2_relaxed.cif,-0.7254791,CaMg3As2,4.166666666666667,1.0671873729054746
CrystalFlow-gen,formula_BeVGeO4_relaxed.cif,0.9997648,-0.5713991280267134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BeVGeO4_relaxed.cif,-2.3010612,BeVGeO4,2.0,1.0690449676496976
CrystalFlow-gen,formula_CeNi2Pd_relaxed.cif,-0.0007715896,-0.0951757303846158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeNi2Pd_relaxed.cif,-0.5623802,CeNi2Pd,4.75,1.7853571071357126
CrystalFlow-gen,formula_Ce9Sb8Pt_relaxed.cif,-0.000322558,-0.0111253572811568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce9Sb8Pt_relaxed.cif,-1.091731,Ce9Sb8Pt,5.166666666666667,2.1408720964441885
CrystalFlow-gen,formula_CoRhF6_relaxed.cif,0.99865985,-0.4556161974326349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoRhF6_relaxed.cif,-2.0845122,CoRhF6,3.0,1.7320508075688772
CrystalFlow-gen,formula_Ca3Al5Fe4_relaxed.cif,-0.00020674989,-0.0655352489135778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Al5Fe4_relaxed.cif,-0.20521376,Ca3Al5Fe4,3.1666666666666665,1.2133516482134197
CrystalFlow-gen,formula_CoCu(BO3)2_relaxed.cif,0.38652176,-0.1050688400953522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoCu(BO3)2_relaxed.cif,-1.7953937,CoCu(BO3)2,2.2,1.1661903789690602
CrystalFlow-gen,formula_CaMn5V3N11_relaxed.cif,-0.00012845173,-0.4897255573893418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMn5V3N11_relaxed.cif,-0.61214733,CaMn5V3N11,3.15,1.1521718621802912
CrystalFlow-gen,formula_Co(NiO2)2_relaxed.cif,0.99183154,-5.10482196864579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co(NiO2)2_relaxed.cif,-0.9308474,Co(NiO2)2,4.0,2.0701966780270626
CrystalFlow-gen,formula_BiBr3_relaxed.cif,0.99882436,-0.2577059150836923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiBr3_relaxed.cif,-0.9176948,BiBr3,1.5,0.5
CrystalFlow-gen,formula_CeSiPd3_relaxed.cif,0.0001460351,-0.0124469621285255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSiPd3_relaxed.cif,-0.8707963,CeSiPd3,4.4,4.029888335921977
CrystalFlow-gen,formula_CeAu4_relaxed.cif,0.0010845885,-0.3134361505631292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAu4_relaxed.cif,-0.54430825,CeAu4,6.3,2.9342801502242417
CrystalFlow-gen,formula_BeRh2Au_relaxed.cif,-0.0010061674,-6.334773591838667e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BeRh2Au_relaxed.cif,-0.22612876,BeRh2Au,3.5,1.6583123951777
CrystalFlow-gen,formula_CaMgH5Ru_relaxed.cif,0.9985212,-0.5155432433788756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMgH5Ru_relaxed.cif,-0.447124,CaMgH5Ru,2.75,1.3919410907075054
CrystalFlow-gen,formula_CePdC_relaxed.cif,-0.00021130219,-1.3996172764427957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePdC_relaxed.cif,-0.39937449,CePdC,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_CeEuHg2_relaxed.cif,-0.0018135309,-6.138937006498926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeEuHg2_relaxed.cif,-0.415963,CeEuHg2,8.0,0.0
CrystalFlow-gen,formula_CdAg5SnW2Se7_relaxed.cif,0.0025905818,-0.0715964354071496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdAg5SnW2Se7_relaxed.cif,-0.3373125,CdAg5SnW2Se7,3.5625,1.4128318194321643
CrystalFlow-gen,formula_CaMg_relaxed.cif,-0.0020220354,-1.253474159436065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMg_relaxed.cif,-0.0017602891,CaMg,8.0,2.0816659994661326
CrystalFlow-gen,formula_CeGaSe2_relaxed.cif,0.99807894,-0.6491215447843915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGaSe2_relaxed.cif,-1.4668338,CeGaSe2,4.5,1.5
CrystalFlow-gen,formula_CaYb4Mo2IrO12_relaxed.cif,0.00025094673,-0.0917380863501795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaYb4Mo2IrO12_relaxed.cif,-2.7859507,CaYb4Mo2IrO12,2.7,1.7349351572897473
CrystalFlow-gen,formula_CeCuAs_relaxed.cif,-0.0013827719,-1.8946477386566056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCuAs_relaxed.cif,-0.8659648,CeCuAs,4.333333333333333,3.448026810929534
CrystalFlow-gen,formula_Ce3Cd2(SnPd2)2_relaxed.cif,0.00063677505,-0.0637880258937719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Cd2(SnPd2)2_relaxed.cif,-0.6778071,Ce3Cd2(SnPd2)2,5.7272727272727275,2.4896479886598457
CrystalFlow-gen,formula_Ce4Ti5N9_relaxed.cif,-0.00094641745,-0.0334820194305789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4Ti5N9_relaxed.cif,-1.7311344,Ce4Ti5N9,3.0,1.247219128924647
CrystalFlow-gen,formula_CaMnCoHgO5_relaxed.cif,0.00014377013,-1.0294719337982408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMnCoHgO5_relaxed.cif,-1.748008,CaMnCoHgO5,3.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_Ca3P2O9_relaxed.cif,0.9999926,-0.9085993013079984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3P2O9_relaxed.cif,-2.9153771,Ca3P2O9,2.2142857142857144,1.6552328894652093
CrystalFlow-gen,formula_Ca4NbCr2WO12_relaxed.cif,0.99915826,-0.1768166166399968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4NbCr2WO12_relaxed.cif,-2.8820636,Ca4NbCr2WO12,2.5,1.5329709716755893
CrystalFlow-gen,formula_Ce2SnRh3_relaxed.cif,-0.0006988831,-0.0784558677884552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2SnRh3_relaxed.cif,-0.81086135,Ce2SnRh3,4.166666666666667,2.4776781245530843
CrystalFlow-gen,formula_Ca2GdIn_relaxed.cif,-0.0016149357,-0.7060124174310737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2GdIn_relaxed.cif,-0.29545116,Ca2GdIn,12.0,0.0
CrystalFlow-gen,formula_Ce3Si5Rh4_relaxed.cif,0.0006139353,-1.3224849605292224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Si5Rh4_relaxed.cif,-0.91858494,Ce3Si5Rh4,4.833333333333333,1.9075871903765995
CrystalFlow-gen,formula_Co3O5_relaxed.cif,-0.002423387,-0.0588617663314553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3O5_relaxed.cif,-1.1380211,Co3O5,3.25,0.82915619758885
CrystalFlow-gen,formula_Cr3Te10_relaxed.cif,-0.00029199943,-0.2263198543305203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Te10_relaxed.cif,-0.20388648,Cr3Te10,3.5384615384615383,1.393136175098064
CrystalFlow-gen,formula_BiIrO3_relaxed.cif,-0.00096874684,-0.1306619717200836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiIrO3_relaxed.cif,-1.3335134,BiIrO3,2.9,1.445683229480096
CrystalFlow-gen,formula_Ca2Eu4O2F9_relaxed.cif,0.00046064705,-0.0391446643787046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Eu4O2F9_relaxed.cif,-4.0251045,Ca2Eu4O2F9,3.823529411764706,1.4239668749306122
CrystalFlow-gen,formula_Cr3Se5_relaxed.cif,-0.0007362291,-0.1306881396782025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Se5_relaxed.cif,-0.58339185,Cr3Se5,3.8125,1.0734727523323542
CrystalFlow-gen,formula_CeAl6Si_relaxed.cif,0.00055750087,-3.1896360714788887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAl6Si_relaxed.cif,-0.24914597,CeAl6Si,9.5,3.24037034920393
CrystalFlow-gen,formula_CoCuO4_relaxed.cif,-0.001478076,-1.3869624718745817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoCuO4_relaxed.cif,-0.91463375,CoCuO4,2.5,1.118033988749895
CrystalFlow-gen,formula_Cd2AgAu_relaxed.cif,-0.00044799596,-6.534986680726278e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd2AgAu_relaxed.cif,-0.095597446,Cd2AgAu,12.0,0.0
CrystalFlow-gen,formula_CaGdYCuNi9_relaxed.cif,-0.00075834244,-0.0301310365122038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGdYCuNi9_relaxed.cif,-0.28316146,CaGdYCuNi9,6.846153846153846,0.9483713850721502
CrystalFlow-gen,formula_Ca3Al4O9_relaxed.cif,1.0001911,-0.1221733377555249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Al4O9_relaxed.cif,-3.380347,Ca3Al4O9,2.5625,1.0588171466310885
CrystalFlow-gen,formula_Cr3C2_relaxed.cif,-0.00025492162,-0.2471886634783167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3C2_relaxed.cif,-0.10028609,Cr3C2,5.0,1.0954451150103321
CrystalFlow-gen,formula_Ce2Mg_relaxed.cif,-0.00015104935,-0.075835779261327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Mg_relaxed.cif,0.137669,Ce2Mg,4.0,2.8284271247461903
CrystalFlow-gen,formula_CeY2B6Rh7_relaxed.cif,-0.0010507591,-0.0369573139107715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeY2B6Rh7_relaxed.cif,-0.6768451,CeY2B6Rh7,3.75,1.6770509831248424
CrystalFlow-gen,formula_Ca3TaFe2BrCl10_relaxed.cif,0.99848616,-0.0426142509388911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3TaFe2BrCl10_relaxed.cif,-1.9835149,Ca3TaFe2BrCl10,3.235294117647059,1.733049395606616
CrystalFlow-gen,formula_Ca4Sn3Pt2_relaxed.cif,4.2296946e-05,-0.0458915948118235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Sn3Pt2_relaxed.cif,-0.83531785,Ca4Sn3Pt2,4.222222222222222,2.199887763691481
CrystalFlow-gen,formula_Cr3B5_relaxed.cif,-0.0016152784,-0.2226307190605487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3B5_relaxed.cif,-0.49830967,Cr3B5,4.875,2.2603926650031405
CrystalFlow-gen,formula_Cr4Re4P7Ru3_relaxed.cif,0.00026214868,-0.0309865453270949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr4Re4P7Ru3_relaxed.cif,-0.39329594,Cr4Re4P7Ru3,4.277777777777778,0.9891385452647142
CrystalFlow-gen,formula_Ca2YMn2(CoO4)3_relaxed.cif,0.026515752,-0.1536831845612148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2YMn2(CoO4)3_relaxed.cif,-2.1499197,Ca2YMn2(CoO4)3,2.9,1.4798648586948742
CrystalFlow-gen,formula_Ca3Sn(PbO3)3_relaxed.cif,0.9984276,-0.2969234571054654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Sn(PbO3)3_relaxed.cif,-2.1498775,Ca3Sn(PbO3)3,2.75,1.0897247358851685
CrystalFlow-gen,formula_Ca2Cr2Cu3S7_relaxed.cif,1.001753,-0.0604620346636504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Cr2Cu3S7_relaxed.cif,-1.175521,Ca2Cr2Cu3S7,3.7857142857142856,1.0809104250301111
CrystalFlow-gen,formula_CaEuNiGe2_relaxed.cif,-0.0005420409,-0.3091461601997685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaEuNiGe2_relaxed.cif,-0.65724444,CaEuNiGe2,5.0,3.521363372331802
CrystalFlow-gen,formula_Ca2C_relaxed.cif,-0.0015460104,-1.1758932597999845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2C_relaxed.cif,0.47055373,Ca2C,4.0,1.632993161855452
CrystalFlow-gen,formula_Bi_relaxed.cif,0.0022674426,-5.2662438310729913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi_relaxed.cif,0.025649443,Bi,3.0,0.0
CrystalFlow-gen,formula_CeScCo4_relaxed.cif,-0.002009049,-1.130297325438032e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeScCo4_relaxed.cif,-0.30512285,CeScCo4,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_CaTi2Ga4O11_relaxed.cif,1.0001898,-0.6550897838935104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTi2Ga4O11_relaxed.cif,-2.7340658,CaTi2Ga4O11,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Ca5ReO8_relaxed.cif,0.99438536,-0.1231252526504298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5ReO8_relaxed.cif,-2.998749,Ca5ReO8,2.5714285714285716,1.5907898179514348
CrystalFlow-gen,formula_Ce9Ru5_relaxed.cif,-0.0009953007,-0.0221587512678781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce9Ru5_relaxed.cif,-0.32593098,Ce9Ru5,1.9285714285714286,0.7985957062499249
CrystalFlow-gen,formula_Ce2ThMgTi4O12_relaxed.cif,0.004002005,-0.0386063460542586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2ThMgTi4O12_relaxed.cif,-3.5499742,Ce2ThMgTi4O12,3.35,1.7965244223221684
CrystalFlow-gen,formula_CaGe(SeO3)2_relaxed.cif,0.9990039,-0.3408026941692949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGe(SeO3)2_relaxed.cif,-1.8927482,CaGe(SeO3)2,2.05,1.116915395184434
CrystalFlow-gen,formula_CaTl3_relaxed.cif,-0.0017971918,-6.453868151943221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTl3_relaxed.cif,-0.2632227,CaTl3,12.0,0.0
CrystalFlow-gen,formula_Ca2MgZr2Si3_relaxed.cif,0.00036931783,-1.8865224397254072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2MgZr2Si3_relaxed.cif,-0.5912674,Ca2MgZr2Si3,4.0,1.8027756377319946
CrystalFlow-gen,formula_Cd3As2O7_relaxed.cif,0.99799216,-1.3155495601218832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3As2O7_relaxed.cif,-1.5791028,Cd3As2O7,2.0,1.1547005383792515
CrystalFlow-gen,formula_Ca2Pr5(SnPb3)2_relaxed.cif,-0.00091993436,-0.0278629625633436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Pr5(SnPb3)2_relaxed.cif,-0.5744347,Ca2Pr5(SnPb3)2,5.933333333333334,1.7688665548562132
CrystalFlow-gen,formula_Ca3Tb3CeS7_relaxed.cif,1.00018,-0.0182742124821154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Tb3CeS7_relaxed.cif,-2.2569315,Ca3Tb3CeS7,5.142857142857143,0.5150787536377128
CrystalFlow-gen,formula_Ca2Si2N_relaxed.cif,0.00023642182,-0.236412341654632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Si2N_relaxed.cif,-0.8390974,Ca2Si2N,1.4,0.4898979485566356
CrystalFlow-gen,formula_CdAg2Sn3S8_relaxed.cif,0.9993714,-0.4939829637897451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdAg2Sn3S8_relaxed.cif,-0.6662518,CdAg2Sn3S8,3.0714285714285716,0.9609731462195507
CrystalFlow-gen,formula_CeCu2Rh_relaxed.cif,-0.00050723925,-0.1340140010003503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCu2Rh_relaxed.cif,-0.40442628,CeCu2Rh,6.0,0.7071067811865476
CrystalFlow-gen,formula_Ce2Se5_relaxed.cif,0.9975071,-0.0412244727982598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Se5_relaxed.cif,-1.5989294,Ce2Se5,3.2857142857142856,2.0152479970951265
CrystalFlow-gen,formula_Cr2Ni2TeO9_relaxed.cif,1.0016236,-0.1925575322392381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Ni2TeO9_relaxed.cif,-1.334753,Cr2Ni2TeO9,2.7857142857142856,1.4232042032265197
CrystalFlow-gen,formula_CePrSi2_relaxed.cif,0.00012301654,-0.0482849998382142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePrSi2_relaxed.cif,-0.7054986,CePrSi2,4.5,2.5
CrystalFlow-gen,formula_CeGa3Pd_relaxed.cif,-0.00048725307,-0.8677328762458578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGa3Pd_relaxed.cif,-0.6751511,CeGa3Pd,5.2,3.4292856398964497
CrystalFlow-gen,formula_CaSmTmPd_relaxed.cif,-0.0007708818,-0.0650661431373759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSmTmPd_relaxed.cif,-0.42738795,CaSmTmPd,3.0,1.7320508075688772
CrystalFlow-gen,formula_Ce2Sn_relaxed.cif,0.0003922619,-9.339779052202173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Sn_relaxed.cif,-0.49606892,Ce2Sn,4.0,4.242640687119285
CrystalFlow-gen,formula_Cr6GeP2_relaxed.cif,-0.0021553598,-0.0872663689866469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr6GeP2_relaxed.cif,-0.17131284,Cr6GeP2,5.222222222222222,1.227262335243029
CrystalFlow-gen,formula_Ce2Al5Fe_relaxed.cif,-1.9490719e-05,-1.1199554941184735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Al5Fe_relaxed.cif,-0.41759637,Ce2Al5Fe,3.75,3.072051431861127
CrystalFlow-gen,formula_BiBr_relaxed.cif,0.00010719523,-1.9130631595161425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiBr_relaxed.cif,-0.38045734,BiBr,6.0,0.0
CrystalFlow-gen,formula_CaAl3O5_relaxed.cif,1.0010917,-3.789032085073199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAl3O5_relaxed.cif,-3.2349923,CaAl3O5,2.888888888888889,0.7370277311900889
CrystalFlow-gen,formula_Co3Os2O9_relaxed.cif,-0.003447555,-0.148069999097384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Os2O9_relaxed.cif,-1.331079,Co3Os2O9,3.2142857142857144,1.0809104250301111
CrystalFlow-gen,formula_Co(B2Mo)2_relaxed.cif,-0.00033579394,-0.1212040366136246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co(B2Mo)2_relaxed.cif,-0.4438811,Co(B2Mo)2,4.428571428571429,1.6781914463529615
CrystalFlow-gen,formula_CaCd2(SiO4)2_relaxed.cif,0.99996626,-0.1281178231984499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCd2(SiO4)2_relaxed.cif,-2.4040546,CaCd2(SiO4)2,2.3846153846153846,1.6426274233894325
CrystalFlow-gen,formula_CaZn3Cd2_relaxed.cif,-0.0012818202,-0.9722588370631124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaZn3Cd2_relaxed.cif,-0.22883925,CaZn3Cd2,5.166666666666667,2.6087459737497545
CrystalFlow-gen,formula_CdInGa_relaxed.cif,-0.0011608526,-0.0117618214640706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdInGa_relaxed.cif,-0.00019070506,CdInGa,12.0,0.0
CrystalFlow-gen,formula_Cd10AgAs4P5_relaxed.cif,0.9972048,-0.0244476815206949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd10AgAs4P5_relaxed.cif,-0.0423315,Cd10AgAs4P5,3.15,1.2359207094308275
CrystalFlow-gen,formula_Ca3Ta2H4O9_relaxed.cif,0.99965644,-2.2657235187561806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Ta2H4O9_relaxed.cif,-2.6162906,Ca3Ta2H4O9,2.1666666666666665,1.6414763002993507
CrystalFlow-gen,formula_CaB2O3F2_relaxed.cif,1.0010558,-0.9502859380138284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaB2O3F2_relaxed.cif,-3.2849326,CaB2O3F2,2.125,1.2686114456365274
CrystalFlow-gen,formula_CoPt_relaxed.cif,-0.0013641566,-8.69868247188432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoPt_relaxed.cif,-0.079125404,CoPt,12.0,0.0
CrystalFlow-gen,formula_Ca4Cd2C3O7_relaxed.cif,1.0012463,-3.762970319244949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Cd2C3O7_relaxed.cif,-1.9896678,Ca4Cd2C3O7,3.3125,1.757795138803154
CrystalFlow-gen,formula_CaGa2NiGe_relaxed.cif,-0.00058458745,-7.42663911959027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGa2NiGe_relaxed.cif,-0.5180275,CaGa2NiGe,5.2,5.5641710972974225
CrystalFlow-gen,formula_CdNiAs_relaxed.cif,0.0006254874,-0.1622122744767777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdNiAs_relaxed.cif,-0.19178677,CdNiAs,4.0,1.4142135623730951
CrystalFlow-gen,formula_CaNdNi10_relaxed.cif,-0.00044814497,-0.8332101884472698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaNdNi10_relaxed.cif,-0.111222625,CaNdNi10,6.0,2.041241452319315
CrystalFlow-gen,formula_Ce3Sn5Rh4_relaxed.cif,0.00028374046,-0.7787809767801928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Sn5Rh4_relaxed.cif,-0.7250445,Ce3Sn5Rh4,4.916666666666667,1.6051133570215186
CrystalFlow-gen,formula_Ca3Mg_relaxed.cif,-0.0027463771,-1.74659205583542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Mg_relaxed.cif,0.03692445,Ca3Mg,12.0,0.0
CrystalFlow-gen,formula_Ce3Cd3Ni4_relaxed.cif,-0.00047997758,-0.0584337736053699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Cd3Ni4_relaxed.cif,-0.3289538,Ce3Cd3Ni4,3.8,1.16619037896906
CrystalFlow-gen,formula_Cr6GeMo5_relaxed.cif,-0.00064891204,-0.053780851881298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr6GeMo5_relaxed.cif,-0.03862129,Cr6GeMo5,7.416666666666667,0.759202798262025
CrystalFlow-gen,formula_BeSiNi2_relaxed.cif,-0.0006153509,-2.425965019544529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BeSiNi2_relaxed.cif,-0.57320803,BeSiNi2,8.0,0.0
CrystalFlow-gen,formula_Ca2Al3Ga(GeO6)2_relaxed.cif,1.0013342,-0.4060481838033439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Al3Ga(GeO6)2_relaxed.cif,-2.8717391,Ca2Al3Ga(GeO6)2,3.1,1.374772708486752
CrystalFlow-gen,formula_Ca2Hf2TaFeO12_relaxed.cif,0.99827766,-0.2498732718217634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Hf2TaFeO12_relaxed.cif,-2.8519387,Ca2Hf2TaFeO12,2.5555555555555554,1.5713484026367723
CrystalFlow-gen,formula_CdRh_relaxed.cif,-0.002462715,-8.823342191679038e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdRh_relaxed.cif,-0.073297024,CdRh,8.0,0.0
CrystalFlow-gen,formula_CeHfGe4_relaxed.cif,-0.00053039566,-0.0406882997265628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeHfGe4_relaxed.cif,-0.5783877,CeHfGe4,5.666666666666667,1.247219128924647
CrystalFlow-gen,formula_Ca2PO4_relaxed.cif,0.9996524,-1.5791959905728368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2PO4_relaxed.cif,-3.2197597,Ca2PO4,2.2857142857142856,1.3850513878332371
CrystalFlow-gen,formula_CePt5_relaxed.cif,-0.0016306117,-0.8487575764627207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePt5_relaxed.cif,-0.68813133,CePt5,7.5,0.7637626158259734
CrystalFlow-gen,formula_Bi3Br2O3_relaxed.cif,0.99120855,-1.7627490911581605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi3Br2O3_relaxed.cif,-1.1874747,Bi3Br2O3,2.5,0.8660254037844386
CrystalFlow-gen,formula_CaPb3_relaxed.cif,-0.0014618114,-8.951819406097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaPb3_relaxed.cif,-0.2932979,CaPb3,12.0,0.0
CrystalFlow-gen,formula_Ca2Bi3P2O11_relaxed.cif,1.000196,-0.3676214890826367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Bi3P2O11_relaxed.cif,-2.2983887,Ca2Bi3P2O11,2.5,1.2583057392117916
CrystalFlow-gen,formula_CePaPt2_relaxed.cif,-0.0007142909,-4.2095716107085416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePaPt2_relaxed.cif,-1.0506607,CePaPt2,6.0,0.0
CrystalFlow-gen,formula_CaCd_relaxed.cif,-0.0029825382,-5.2132531293032015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCd_relaxed.cif,-0.37869406,CaCd,8.0,0.0
CrystalFlow-gen,formula_BiMoCl3(O3F2)3_relaxed.cif,1.0016992,-0.7314649996299007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiMoCl3(O3F2)3_relaxed.cif,-1.2841052,BiMoCl3(O3F2)3,1.25,0.4330127018922193
CrystalFlow-gen,formula_CaEuInAgTe3_relaxed.cif,1.0022106,-0.0308402349656039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaEuInAgTe3_relaxed.cif,-1.0924013,CaEuInAgTe3,2.7142857142857144,1.0301575072754257
CrystalFlow-gen,formula_Ca2Bi3Rh5_relaxed.cif,-0.0015544258,-0.2735406900273493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Bi3Rh5_relaxed.cif,-0.38109308,Ca2Bi3Rh5,5.3,0.9
CrystalFlow-gen,formula_Cr5S3O7_relaxed.cif,0.9989785,-0.1014549483063038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr5S3O7_relaxed.cif,-1.4532516,Cr5S3O7,2.6666666666666665,1.0749676997731399
CrystalFlow-gen,formula_CeMn2CuSb4_relaxed.cif,0.0006038733,-0.0595078428162466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeMn2CuSb4_relaxed.cif,-0.41791007,CeMn2CuSb4,5.625,2.2878756522153907
CrystalFlow-gen,formula_Ca3TaN3_relaxed.cif,1.0004196,-0.0623151588620442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3TaN3_relaxed.cif,-1.2524608,Ca3TaN3,2.142857142857143,1.0594569267279519
CrystalFlow-gen,formula_Ca2OF3_relaxed.cif,0.9997426,-0.112518006102074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2OF3_relaxed.cif,-3.6749356,Ca2OF3,3.5833333333333335,1.8008485654145259
CrystalFlow-gen,formula_Ce9YBi3Rh3Pb2_relaxed.cif,-0.0004784763,-0.011660109346207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce9YBi3Rh3Pb2_relaxed.cif,-0.6541698,Ce9YBi3Rh3Pb2,3.5,2.544056253745625
CrystalFlow-gen,formula_CoCuO3_relaxed.cif,-0.0009237379,-0.2997822569231511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoCuO3_relaxed.cif,-1.0512019,CoCuO3,3.6,0.9165151389911681
CrystalFlow-gen,formula_CeAlSiSn_relaxed.cif,0.0011052601,-2.699563352956494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAlSiSn_relaxed.cif,-0.50667346,CeAlSiSn,12.0,0.0
CrystalFlow-gen,formula_CeN3_relaxed.cif,0.99836874,-2.2316539169799787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeN3_relaxed.cif,-0.9365711,CeN3,2.0,1.0
CrystalFlow-gen,formula_Ca3Ge3(BiO6)2_relaxed.cif,1.0001462,-0.7229124961550409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Ge3(BiO6)2_relaxed.cif,-2.3984103,Ca3Ge3(BiO6)2,2.2,1.1661903789690602
CrystalFlow-gen,formula_Cr2Fe3O7_relaxed.cif,0.9986298,-0.6948920132324852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Fe3O7_relaxed.cif,-1.7871561,Cr2Fe3O7,3.75,1.0897247358851685
CrystalFlow-gen,formula_Cr7S13_relaxed.cif,0.000400953,-0.0639765779367894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr7S13_relaxed.cif,-0.93268836,Cr7S13,3.35,1.3143439428094914
CrystalFlow-gen,formula_CeGe3Ru2_relaxed.cif,-0.00020201132,-3.311288789182863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGe3Ru2_relaxed.cif,-0.54477566,CeGe3Ru2,3.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Ca4Rh2O5F9_relaxed.cif,0.99681354,-0.2153031789205136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Rh2O5F9_relaxed.cif,-2.7653947,Ca4Rh2O5F9,2.6,1.624807680927192
CrystalFlow-gen,formula_Ce3Re5C2_relaxed.cif,-0.0018709973,-1.0403787468528325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Re5C2_relaxed.cif,-0.23754865,Ce3Re5C2,2.6,1.3564659966250538
CrystalFlow-gen,formula_Ca2La2TiTe2O11_relaxed.cif,0.99973905,-0.8335659544702247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2La2TiTe2O11_relaxed.cif,-2.9480681,Ca2La2TiTe2O11,2.388888888888889,1.4582671942674097
CrystalFlow-gen,formula_Ce3Si5Ir8_relaxed.cif,0.00078457966,-0.2980792188034503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Si5Ir8_relaxed.cif,-0.9416882,Ce3Si5Ir8,4.0625,2.014595182660775
CrystalFlow-gen,formula_CrBi2O5_relaxed.cif,0.9994749,-1.778610188670228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CrBi2O5_relaxed.cif,-1.6912392,CrBi2O5,2.1875,1.2358574958303243
CrystalFlow-gen,formula_CdS_relaxed.cif,0.99858534,-1.4979720107323186e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdS_relaxed.cif,-0.898854,CdS,4.0,0.0
CrystalFlow-gen,formula_CePd3_relaxed.cif,-0.0012519807,-9.334102687749845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePd3_relaxed.cif,-0.821105,CePd3,12.0,0.0
CrystalFlow-gen,formula_CeCoSn3_relaxed.cif,0.0006789118,-0.425131099756934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCoSn3_relaxed.cif,-0.4463055,CeCoSn3,1.4,0.4898979485566356
CrystalFlow-gen,formula_CeTh2Mg3_relaxed.cif,0.00014669076,-9.579212765654205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTh2Mg3_relaxed.cif,0.022464693,CeTh2Mg3,9.0,5.0990195135927845
CrystalFlow-gen,formula_CeNiGe3_relaxed.cif,-0.00062372535,-0.021821795502439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeNiGe3_relaxed.cif,-0.5735965,CeNiGe3,5.4,5.953150426454887
CrystalFlow-gen,formula_Ca6Fe2BiSbS4_relaxed.cif,0.9980098,-0.1036380579551063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca6Fe2BiSbS4_relaxed.cif,-1.4035053,Ca6Fe2BiSbS4,3.142857142857143,1.3014905113063286
CrystalFlow-gen,formula_Co3Se2O7_relaxed.cif,0.9999479,-0.1777163090180234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Se2O7_relaxed.cif,-1.3075627,Co3Se2O7,2.25,1.3616778865306827
CrystalFlow-gen,formula_CaCeLuGa_relaxed.cif,-0.00089079514,-0.554996510799194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCeLuGa_relaxed.cif,-0.2431559,CaCeLuGa,4.0,1.4142135623730951
CrystalFlow-gen,formula_CaTlGaPdRu_relaxed.cif,-0.0013670772,-0.5157781212673558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTlGaPdRu_relaxed.cif,-0.3955829,CaTlGaPdRu,4.6,2.4166091947189146
CrystalFlow-gen,formula_Bi7O9_relaxed.cif,1.0025198,-0.0505511815920505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi7O9_relaxed.cif,-1.5067557,Bi7O9,2.5625,0.7880950133074057
CrystalFlow-gen,formula_CaSc3TiO5_relaxed.cif,0.002416283,-1.0995431090270698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSc3TiO5_relaxed.cif,-3.1090806,CaSc3TiO5,3.5,0.9219544457292888
CrystalFlow-gen,formula_CeAl2Ge_relaxed.cif,0.0007336587,-9.525085519210897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAl2Ge_relaxed.cif,-0.53695464,CeAl2Ge,12.0,0.0
CrystalFlow-gen,formula_CaYbHg2_relaxed.cif,-0.0005961582,-3.7553919213654384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaYbHg2_relaxed.cif,-0.60521865,CaYbHg2,8.0,0.0
CrystalFlow-gen,formula_CaMgUSbO6_relaxed.cif,0.9969424,-1.9126157388057177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMgUSbO6_relaxed.cif,-2.9825819,CaMgUSbO6,3.5,1.118033988749895
CrystalFlow-gen,formula_Ce2Ni3Ge5_relaxed.cif,-0.00037957355,-0.1139736350062126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Ni3Ge5_relaxed.cif,-0.58723694,Ce2Ni3Ge5,3.8,2.227105745132009
CrystalFlow-gen,formula_Ca5Ga3O10_relaxed.cif,0.9975363,-1.7160919609516412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5Ga3O10_relaxed.cif,-2.8521857,Ca5Ga3O10,2.888888888888889,1.6629588385661962
CrystalFlow-gen,formula_Ce2PSe7_relaxed.cif,0.99840915,-0.0378352812730153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2PSe7_relaxed.cif,-1.2041034,Ce2PSe7,2.8,1.9390719429665317
CrystalFlow-gen,formula_CaSmAl2O4_relaxed.cif,0.996315,-4.500922816678111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSmAl2O4_relaxed.cif,-2.8753295,CaSmAl2O4,4.0,2.692582403567252
CrystalFlow-gen,formula_Ce2Rh3_relaxed.cif,-0.0023097172,-0.232407590294519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Rh3_relaxed.cif,-0.7210895,Ce2Rh3,4.1,2.3853720883753127
CrystalFlow-gen,formula_Cr2Ga6GeSe5_relaxed.cif,0.00035635382,-0.0721211557485582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Ga6GeSe5_relaxed.cif,-0.350999,Cr2Ga6GeSe5,4.428571428571429,0.82065180664829
CrystalFlow-gen,formula_Ca3Mn2Fe(RuO6)2_relaxed.cif,-0.00042302907,-0.0492901064446217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Mn2Fe(RuO6)2_relaxed.cif,-2.2269723,Ca3Mn2Fe(RuO6)2,3.1,1.4106735979665883
CrystalFlow-gen,formula_Bi2SbCl7_relaxed.cif,1.0014955,-0.246724274965018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi2SbCl7_relaxed.cif,-1.2627827,Bi2SbCl7,1.45,0.7399324293474372
CrystalFlow-gen,formula_CePdO3_relaxed.cif,0.99944437,-0.4168542195867212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePdO3_relaxed.cif,-2.5514803,CePdO3,3.0,0.8944271909999159
CrystalFlow-gen,formula_CoP_relaxed.cif,-0.00027339906,-1.7484111646073957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoP_relaxed.cif,-0.38793486,CoP,6.0,0.0
CrystalFlow-gen,formula_CeGa3Pt_relaxed.cif,-0.0008148886,-1.0284908220714568e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGa3Pt_relaxed.cif,-0.780563,CeGa3Pt,6.8,4.621688003316537
CrystalFlow-gen,formula_CaSi3O8_relaxed.cif,1.0011013,-1.051401219873067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSi3O8_relaxed.cif,-2.710521,CaSi3O8,1.9166666666666667,1.114924013354971
CrystalFlow-gen,formula_CaMnO3_relaxed.cif,0.996907,-0.1319765671803622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMnO3_relaxed.cif,-2.402509,CaMnO3,2.85,1.6209565077447328
CrystalFlow-gen,formula_Ca3V2O9_relaxed.cif,0.99984086,-0.7721324728907872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3V2O9_relaxed.cif,-2.659875,Ca3V2O9,2.2142857142857144,1.6552328894652093
CrystalFlow-gen,formula_Cr4Fe7W_relaxed.cif,-0.0006303638,-5.732369220652887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr4Fe7W_relaxed.cif,-0.00883083,Cr4Fe7W,8.0,0.0
CrystalFlow-gen,formula_Ca(LaI2)2_relaxed.cif,0.00032422692,-0.3720445212379061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(LaI2)2_relaxed.cif,-1.4559991,Ca(LaI2)2,4.571428571428571,1.2936264483053452
CrystalFlow-gen,formula_Ca2Co3(NO4)3_relaxed.cif,0.9991077,-0.2195244140029556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Co3(NO4)3_relaxed.cif,-1.4585499,Ca2Co3(NO4)3,1.8,0.9797958971132713
CrystalFlow-gen,formula_Cr3Te3WO11_relaxed.cif,0.99938107,-2.0364616167106973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Te3WO11_relaxed.cif,-1.7008109,Cr3Te3WO11,2.2777777777777777,0.9891385452647142
CrystalFlow-gen,formula_Ce2Nd2Ga3Pd5_relaxed.cif,-0.00040493906,-0.0430570887284617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Nd2Ga3Pd5_relaxed.cif,-0.79760647,Ce2Nd2Ga3Pd5,3.5,1.9364916731037085
CrystalFlow-gen,formula_Ce2EuZn2Ga5_relaxed.cif,-0.0007685758,-0.0424211202350006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2EuZn2Ga5_relaxed.cif,-0.5118592,Ce2EuZn2Ga5,4.8,2.785677655436824
CrystalFlow-gen,formula_Cd3CuAs3O11_relaxed.cif,0.99854493,-0.2217816271897874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3CuAs3O11_relaxed.cif,-1.4363439,Cd3CuAs3O11,1.9444444444444444,1.2234841969747354
CrystalFlow-gen,formula_CaBiTe4Se_relaxed.cif,0.00027936324,-0.2990201696779855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaBiTe4Se_relaxed.cif,-0.78228354,CaBiTe4Se,5.571428571428571,1.178030178747903
CrystalFlow-gen,formula_Co9S11_relaxed.cif,0.002073437,-0.0434384570415956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co9S11_relaxed.cif,-0.67750955,Co9S11,4.0,0.7745966692414834
CrystalFlow-gen,formula_CeIn5Rh_relaxed.cif,-0.00025894493,-1.939049744024281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeIn5Rh_relaxed.cif,-0.3787917,CeIn5Rh,2.4285714285714284,1.2936264483053452
CrystalFlow-gen,formula_Ce3Zn4Cu3NiPd_relaxed.cif,-0.0005361922,-0.0178413765184716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Zn4Cu3NiPd_relaxed.cif,-0.36859158,Ce3Zn4Cu3NiPd,5.833333333333333,1.7716909687891083
CrystalFlow-gen,formula_Ce2TePt2_relaxed.cif,0.0006401092,-0.1104864626267373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2TePt2_relaxed.cif,-1.3302089,Ce2TePt2,6.0,1.7888543819998317
CrystalFlow-gen,formula_CdMo3O8_relaxed.cif,0.99897194,-0.2666663907568098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdMo3O8_relaxed.cif,-1.8636761,CdMo3O8,2.25,1.689427911059441
CrystalFlow-gen,formula_Ca4Sb3Ir3Pd2_relaxed.cif,-0.00026092306,-0.0138295316593945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Sb3Ir3Pd2_relaxed.cif,-0.69496596,Ca4Sb3Ir3Pd2,4.416666666666667,1.9773017529507786
CrystalFlow-gen,formula_Cd3Ni_relaxed.cif,0.00021857768,-0.8271909903687257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3Ni_relaxed.cif,0.02218905,Cd3Ni,12.0,0.0
CrystalFlow-gen,formula_CeAg4_relaxed.cif,-0.00017212704,-0.8727967654773163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAg4_relaxed.cif,-0.10567808,CeAg4,8.8,1.469693845669907
CrystalFlow-gen,formula_Ca5Cr2Cu2O11_relaxed.cif,0.9980054,-0.0997832042463926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5Cr2Cu2O11_relaxed.cif,-2.463981,Ca5Cr2Cu2O11,2.3,1.4177446878757824
CrystalFlow-gen,formula_CaWF6_relaxed.cif,1.0015187,-0.4956626486996721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaWF6_relaxed.cif,-3.3780837,CaWF6,2.25,2.165063509461097
CrystalFlow-gen,formula_CaCNO_relaxed.cif,1.0000995,-5.861488717298456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCNO_relaxed.cif,-1.7095113,CaCNO,2.5,2.0615528128088303
CrystalFlow-gen,formula_BiTe3Pb2_relaxed.cif,-0.0001851581,-0.3405636800552737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiTe3Pb2_relaxed.cif,-0.35129607,BiTe3Pb2,5.0,1.4142135623730951
CrystalFlow-gen,formula_Cr2Cu7Si3_relaxed.cif,-0.00086073205,-0.0093099749737921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Cu7Si3_relaxed.cif,-0.037362874,Cr2Cu7Si3,9.833333333333334,2.793842435706702
CrystalFlow-gen,formula_CeCd2_relaxed.cif,-0.0003158301,-1.0709044628638595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCd2_relaxed.cif,-0.20222837,CeCd2,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_Co7O11_relaxed.cif,0.00080761313,-1.385575631966004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co7O11_relaxed.cif,-1.1583283,Co7O11,3.5555555555555554,1.4614384931073228
CrystalFlow-gen,formula_CaTh2P2Se3_relaxed.cif,0.0007500909,-0.4290007646932822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTh2P2Se3_relaxed.cif,-1.7142692,CaTh2P2Se3,3.375,1.653594569415369
CrystalFlow-gen,formula_CaZnS2_relaxed.cif,1.0000062,-1.0386898921090049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaZnS2_relaxed.cif,-1.5935658,CaZnS2,3.0,1.224744871391589
CrystalFlow-gen,formula_Ce3Al5CrCo_relaxed.cif,-0.0001145713,-0.0662628117125633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Al5CrCo_relaxed.cif,-0.3999141,Ce3Al5CrCo,3.5,2.9748949561287032
CrystalFlow-gen,formula_Ca2Zn3S2O9_relaxed.cif,0.9986155,-0.6479626398695741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Zn3S2O9_relaxed.cif,-2.2144554,Ca2Zn3S2O9,2.3125,1.4456291882775472
CrystalFlow-gen,formula_CeGe3Ir_relaxed.cif,0.0003508404,-0.20390597706642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGe3Ir_relaxed.cif,-0.6159582,CeGe3Ir,4.8,1.7204650534085255
CrystalFlow-gen,formula_CaSmNi3O7_relaxed.cif,0.9985442,-1.062353103308474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSmNi3O7_relaxed.cif,-1.7382228,CaSmNi3O7,2.8333333333333335,1.5723301886761005
CrystalFlow-gen,formula_Cr3AgSe3_relaxed.cif,-0.0029357634,-0.9937917510659976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3AgSe3_relaxed.cif,0.10124692,Cr3AgSe3,4.285714285714286,2.249716535431946
CrystalFlow-gen,formula_CeSb3Pd2_relaxed.cif,-0.0002174303,-0.375084743659824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSb3Pd2_relaxed.cif,-0.8201723,CeSb3Pd2,4.75,2.0052015692526606
CrystalFlow-gen,formula_Co3Cu5IrSe7_relaxed.cif,4.4181943e-05,-0.0808106679866442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Cu5IrSe7_relaxed.cif,-0.33414423,Co3Cu5IrSe7,5.0,1.4577379737113252
CrystalFlow-gen,formula_Co4Si3O13_relaxed.cif,1.0003006,-0.6336981715763684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co4Si3O13_relaxed.cif,-1.991232,Co4Si3O13,2.1,1.4106735979665888
CrystalFlow-gen,formula_Ca2MgMn2P3S_relaxed.cif,-0.0010348707,-0.0978378524646253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2MgMn2P3S_relaxed.cif,-0.91426086,Ca2MgMn2P3S,4.222222222222222,1.6850834320114558
CrystalFlow-gen,formula_CeMg_relaxed.cif,-0.00088474527,-0.1480431473822824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeMg_relaxed.cif,0.012889639,CeMg,9.0,0.0
CrystalFlow-gen,formula_Ca2LaZr3O8_relaxed.cif,0.9988158,-0.2718665939621546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2LaZr3O8_relaxed.cif,-3.3651142,Ca2LaZr3O8,2.5714285714285716,1.3477115902938004
CrystalFlow-gen,formula_BeOs_relaxed.cif,-0.001450628,-1.5746317101026453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BeOs_relaxed.cif,0.032893866,BeOs,8.0,0.0
CrystalFlow-gen,formula_CaCdPd2_relaxed.cif,-0.00012287125,-0.9125573283902136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCdPd2_relaxed.cif,-0.5037323,CaCdPd2,8.0,0.0
CrystalFlow-gen,formula_Ca3W(OF)4_relaxed.cif,1.0001903,-0.562088750320638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3W(OF)4_relaxed.cif,-3.4098563,Ca3W(OF)4,2.5,1.8027756377319946
CrystalFlow-gen,formula_Bi2Te2O7_relaxed.cif,1.0005664,-1.6180024093679966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi2Te2O7_relaxed.cif,-1.5860609,Bi2Te2O7,2.272727272727273,1.2856486930664501
CrystalFlow-gen,formula_Ca2SmMg3(RuO6)2_relaxed.cif,1.000908,-0.1342677110695923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2SmMg3(RuO6)2_relaxed.cif,-2.530001,Ca2SmMg3(RuO6)2,3.25,1.6695807857064
CrystalFlow-gen,formula_Cr4Re3Ge7W2_relaxed.cif,-0.00014005974,-0.0592471286768904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr4Re3Ge7W2_relaxed.cif,0.023306519,Cr4Re3Ge7W2,6.125,1.653594569415369
CrystalFlow-gen,formula_CaTe2_relaxed.cif,0.0074054897,-1.202783114751918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTe2_relaxed.cif,-1.2197522,CaTe2,5.333333333333333,1.4907119849998596
CrystalFlow-gen,formula_Ce2Tm3Mg_relaxed.cif,-0.00089424103,-0.0129311600113172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Tm3Mg_relaxed.cif,0.031210437,Ce2Tm3Mg,12.0,0.0
CrystalFlow-gen,formula_Bi5TePbBr9O4_relaxed.cif,0.99994004,-0.2598187471771713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi5TePbBr9O4_relaxed.cif,-1.2707939,Bi5TePbBr9O4,1.9,0.8306623862918076
CrystalFlow-gen,formula_CdBiO3_relaxed.cif,1.0005891,-9.795021233485784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdBiO3_relaxed.cif,-1.4043332,CdBiO3,4.8,0.9797958971132712
CrystalFlow-gen,formula_CaCdSe2_relaxed.cif,0.99873257,-7.55098024955481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCdSe2_relaxed.cif,-1.2398198,CaCdSe2,6.0,0.0
CrystalFlow-gen,formula_Ce4ZnPt4_relaxed.cif,-0.00023098662,-0.271305648830474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4ZnPt4_relaxed.cif,-0.9788612,Ce4ZnPt4,5.444444444444445,2.7125679146074897
CrystalFlow-gen,formula_CaAlSi2_relaxed.cif,-0.00040294975,-0.0704029518484264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAlSi2_relaxed.cif,-0.29977536,CaAlSi2,5.0,2.23606797749979
CrystalFlow-gen,formula_CdClF_relaxed.cif,0.9972193,-0.9143305358180848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdClF_relaxed.cif,-1.8571103,CdClF,2.6666666666666665,0.9428090415820635
CrystalFlow-gen,formula_Co2Te3Mo(CO6)2_relaxed.cif,0.99886024,-0.3515581423292866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2Te3Mo(CO6)2_relaxed.cif,-1.3963921,Co2Te3Mo(CO6)2,1.95,0.739932429347437
CrystalFlow-gen,formula_CeHf5AlS13_relaxed.cif,0.9982779,-0.2227679949328991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeHf5AlS13_relaxed.cif,-1.9604851,CeHf5AlS13,3.3,1.8466185312619388
CrystalFlow-gen,formula_Ca2Fe_relaxed.cif,-0.0019237287,-8.362807482723113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Fe_relaxed.cif,0.68918025,Ca2Fe,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Ca2SnP_relaxed.cif,0.00035607442,-0.1176106643187182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2SnP_relaxed.cif,-0.86492145,Ca2SnP,3.5,2.598076211353316
CrystalFlow-gen,formula_Ce2Th3Co3Sn8_relaxed.cif,0.0011850111,-0.0638416891475396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Th3Co3Sn8_relaxed.cif,-0.568018,Ce2Th3Co3Sn8,2.0625,2.0757152381769517
CrystalFlow-gen,formula_CeDy4(LuS4)3_relaxed.cif,0.99995184,-0.1212935847023632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeDy4(LuS4)3_relaxed.cif,-2.365377,CeDy4(LuS4)3,4.1,1.2609520212918492
CrystalFlow-gen,formula_Ce3(GaCu)5_relaxed.cif,-0.0009412393,-0.0185743903523885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3(GaCu)5_relaxed.cif,-0.40554368,Ce3(GaCu)5,5.461538461538462,2.762813076318149
CrystalFlow-gen,formula_Co3OF5_relaxed.cif,1.0026786,-0.0423632295806458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3OF5_relaxed.cif,-2.0560288,Co3OF5,3.5,1.3017082793177757
CrystalFlow-gen,formula_Ca3Cu5O9_relaxed.cif,-0.00080447644,-0.9843681113803396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Cu5O9_relaxed.cif,-1.732475,Ca3Cu5O9,3.176470588235294,1.2941176470588236
CrystalFlow-gen,formula_Co3Si2S7_relaxed.cif,0.0031277835,-0.0658147689673524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Si2S7_relaxed.cif,-0.75991416,Co3Si2S7,3.1666666666666665,1.3437096247164249
CrystalFlow-gen,formula_CaCoH_relaxed.cif,-0.0017440617,-2.733797474361105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCoH_relaxed.cif,-0.035893574,CaCoH,2.6666666666666665,0.4714045207910317
CrystalFlow-gen,formula_CoGe2_relaxed.cif,-0.00041077286,-0.8717078334666811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoGe2_relaxed.cif,-0.12384322,CoGe2,4.5,1.3844373104863459
CrystalFlow-gen,formula_BiAu(SeO4)2_relaxed.cif,0.9962058,-0.3999550757077634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiAu(SeO4)2_relaxed.cif,-1.0998747,BiAu(SeO4)2,1.9166666666666667,1.1873172373979173
CrystalFlow-gen,formula_BiS_relaxed.cif,-0.0004511401,-1.5775693773800004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiS_relaxed.cif,-0.35177988,BiS,6.0,0.0
CrystalFlow-gen,formula_CeGe3Os_relaxed.cif,0.0004227236,-0.0488204074498596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGe3Os_relaxed.cif,-0.5124248,CeGe3Os,4.6,4.409081537009721
CrystalFlow-gen,formula_Cd2MoAsP7_relaxed.cif,1.0037727,-1.276136463541098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd2MoAsP7_relaxed.cif,-0.1669356,Cd2MoAsP7,2.727272727272727,1.8136306675690912
CrystalFlow-gen,formula_Ca2EuAgO4_relaxed.cif,0.0004733801,-0.0374028849812966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2EuAgO4_relaxed.cif,-2.693546,Ca2EuAgO4,5.5,0.7905694150420949
CrystalFlow-gen,formula_Co2AsN3_relaxed.cif,0.00014159828,-0.1710118853217528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2AsN3_relaxed.cif,0.12297258,Co2AsN3,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_Ca3In(Ge2As3)2_relaxed.cif,0.9974606,-0.1416707299273145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3In(Ge2As3)2_relaxed.cif,-0.473137,Ca3In(Ge2As3)2,3.357142857142857,1.4445534582969062
CrystalFlow-gen,formula_CaMg3CdSi_relaxed.cif,-0.0016639568,-0.0117085583170476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMg3CdSi_relaxed.cif,-0.24349135,CaMg3CdSi,3.1666666666666665,2.4094720491334933
CrystalFlow-gen,formula_CaZnCd2Si_relaxed.cif,-0.0009256676,-1.0073298991059263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaZnCd2Si_relaxed.cif,-0.23383166,CaZnCd2Si,2.8,0.9797958971132712
CrystalFlow-gen,formula_Ca3Al3(RuO6)2_relaxed.cif,0.99765253,-0.1149822230059685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Al3(RuO6)2_relaxed.cif,-2.6885817,Ca3Al3(RuO6)2,2.9,1.4798648586948744
CrystalFlow-gen,formula_CeSi4Ir5_relaxed.cif,0.000767868,-0.093249689868315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSi4Ir5_relaxed.cif,-0.8689221,CeSi4Ir5,4.4,1.4966629547095764
CrystalFlow-gen,formula_CaSiAsOF_relaxed.cif,0.99861085,-0.5876669700809983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSiAsOF_relaxed.cif,-2.1905463,CaSiAsOF,1.6,0.4898979485566356
CrystalFlow-gen,formula_CaMgNiSe4_relaxed.cif,1.0017648,-0.1865257339573328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMgNiSe4_relaxed.cif,-1.1141154,CaMgNiSe4,2.857142857142857,1.7261494247992246
CrystalFlow-gen,formula_CeUO3_relaxed.cif,0.00045913458,-0.0766795979799283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeUO3_relaxed.cif,-3.4699407,CeUO3,3.8,1.7204650534085255
CrystalFlow-gen,formula_CeTiSi_relaxed.cif,-0.00018948689,-0.203756096075982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTiSi_relaxed.cif,0.020681307,CeTiSi,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Ca2BiMoO6_relaxed.cif,0.99828076,-0.5070406552098456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2BiMoO6_relaxed.cif,-2.5015633,Ca2BiMoO6,2.65,1.458595214581482
CrystalFlow-gen,formula_Ca6Ir3O11_relaxed.cif,-0.0029644854,-0.046936025028818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca6Ir3O11_relaxed.cif,-2.3624153,Ca6Ir3O11,2.8,1.503329637837291
CrystalFlow-gen,formula_CeSi2_relaxed.cif,0.00052294135,-1.255996296203697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSi2_relaxed.cif,-0.6111047,CeSi2,6.666666666666667,1.699673171197595
CrystalFlow-gen,formula_CaNd2GaGe_relaxed.cif,-0.00020103157,-0.0494032076991312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaNd2GaGe_relaxed.cif,-0.6788323,CaNd2GaGe,6.4,1.3564659966250536
CrystalFlow-gen,formula_Cd3Ag2N3_relaxed.cif,0.99491656,-0.6785997554602119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3Ag2N3_relaxed.cif,0.6872679,Cd3Ag2N3,2.875,0.7806247497997998
CrystalFlow-gen,formula_CdTeAuSe_relaxed.cif,0.0013071559,-0.1939555522496364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdTeAuSe_relaxed.cif,-0.35465413,CdTeAuSe,3.0,0.7071067811865476
CrystalFlow-gen,formula_CeTm2Ti(FeGe2)2_relaxed.cif,-0.00061550364,-0.0447897757919934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTm2Ti(FeGe2)2_relaxed.cif,-0.6162338,CeTm2Ti(FeGe2)2,4.9,1.8138357147217055
CrystalFlow-gen,formula_CaTh5Se9_relaxed.cif,0.00034171715,4.561879980258246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTh5Se9_relaxed.cif,-2.0072167,CaTh5Se9,5.133333333333334,1.2578641509408806
CrystalFlow-gen,formula_Ce2PrFe4O13_relaxed.cif,0.9992801,-0.1667842060696193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2PrFe4O13_relaxed.cif,-2.3030012,Ce2PrFe4O13,2.5,1.5329709716755893
CrystalFlow-gen,formula_Ca(NiP)2_relaxed.cif,-0.00094195455,-1.2772058895152041e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(NiP)2_relaxed.cif,-0.8099086,Ca(NiP)2,6.8,4.621688003316537
CrystalFlow-gen,formula_CrCoSi2Ge_relaxed.cif,-0.0020406283,-0.1249782651538292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CrCoSi2Ge_relaxed.cif,-0.30334407,CrCoSi2Ge,8.0,1.0954451150103321
CrystalFlow-gen,formula_CePm_relaxed.cif,-0.0013271272,-4.8771231935103844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePm_relaxed.cif,0.14803678,CePm,12.0,0.0
CrystalFlow-gen,formula_Ca4B3O13_relaxed.cif,1.0004027,-0.1293198133617365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4B3O13_relaxed.cif,-2.5068982,Ca4B3O13,2.2,1.7776388834631176
CrystalFlow-gen,formula_Ce4UO9_relaxed.cif,0.9938704,-0.1757323323439438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4UO9_relaxed.cif,-3.8757918,Ce4UO9,3.142857142857143,1.5518257844571737
CrystalFlow-gen,formula_CoPb2O7_relaxed.cif,0.9979764,-0.1625261385550467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoPb2O7_relaxed.cif,-0.98902285,CoPb2O7,1.8,1.1661903789690602
CrystalFlow-gen,formula_Ca3U3Se8_relaxed.cif,0.00046225265,-0.0227695941223878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3U3Se8_relaxed.cif,-1.7984049,Ca3U3Se8,5.071428571428571,0.8835226340609275
CrystalFlow-gen,formula_Cr2CoCuSe3S_relaxed.cif,-0.0019388273,-0.0808665289492523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2CoCuSe3S_relaxed.cif,-0.5411615,Cr2CoCuSe3S,3.625,0.9921567416492215
CrystalFlow-gen,formula_CoCu(PbO4)2_relaxed.cif,-0.0005281046,-2.945752470711271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoCu(PbO4)2_relaxed.cif,-0.98782444,CoCu(PbO4)2,2.5833333333333335,1.4409680388158819
CrystalFlow-gen,formula_Ce(Ga2Fe)4_relaxed.cif,-0.0006864555,-0.0350487275335569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce(Ga2Fe)4_relaxed.cif,-0.34040844,Ce(Ga2Fe)4,5.230769230769231,2.1178307535286467
CrystalFlow-gen,formula_Co13NiGe6_relaxed.cif,-0.0006016232,-4.4939816330998776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co13NiGe6_relaxed.cif,-0.09665767,Co13NiGe6,9.0,2.3874672772626644
CrystalFlow-gen,formula_BePd_relaxed.cif,-0.0005838871,-4.5975121672481415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BePd_relaxed.cif,-0.59630823,BePd,8.0,0.0
CrystalFlow-gen,formula_CeB12C_relaxed.cif,-0.0013381988,-0.0589719178468743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeB12C_relaxed.cif,-0.28480673,CeB12C,4.714285714285714,2.2497165354319457
CrystalFlow-gen,formula_CeHf5Sb7RuRh4_relaxed.cif,0.0004279688,-0.0126316572596284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeHf5Sb7RuRh4_relaxed.cif,-0.81116617,CeHf5Sb7RuRh4,4.611111111111111,2.031389477642469
CrystalFlow-gen,formula_Ca3SeO6_relaxed.cif,0.9990872,-0.7199515025405335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3SeO6_relaxed.cif,-2.5576289,Ca3SeO6,2.4,1.4966629547095767
CrystalFlow-gen,formula_CaAl3Ga_relaxed.cif,-0.0009972975,-7.180590083446734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAl3Ga_relaxed.cif,-0.29356003,CaAl3Ga,6.8,4.621688003316537
CrystalFlow-gen,formula_CaMgMnFe3Ge3O11_relaxed.cif,1.0004423,-0.1209163727299284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMgMnFe3Ge3O11_relaxed.cif,-2.0984674,CaMgMnFe3Ge3O11,2.85,1.3518505834595778
CrystalFlow-gen,formula_Ca2LaTi4MnO12_relaxed.cif,0.9977877,-0.6457427120576923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2LaTi4MnO12_relaxed.cif,-3.400525,Ca2LaTi4MnO12,2.6,1.5620499351813308
CrystalFlow-gen,formula_CaDy2Ga3_relaxed.cif,-0.00150856,-0.6057397942892637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaDy2Ga3_relaxed.cif,-0.56359994,CaDy2Ga3,4.083333333333333,2.2157893000513886
CrystalFlow-gen,formula_Ca2(SnGe)5_relaxed.cif,-0.00012913346,-0.6711730926356473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2(SnGe)5_relaxed.cif,-0.18542424,Ca2(SnGe)5,4.916666666666667,2.628635049264584
CrystalFlow-gen,formula_Ce3Cu4Sn2O_relaxed.cif,0.0012930855,-2.051786947344405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Cu4Sn2O_relaxed.cif,-0.86464465,Ce3Cu4Sn2O,3.1,1.57797338380595
CrystalFlow-gen,formula_Ca3Cr2Ni(WO5)2_relaxed.cif,0.9975027,-0.2659616708790842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Cr2Ni(WO5)2_relaxed.cif,-2.189443,Ca3Cr2Ni(WO5)2,3.0,0.8819171036881969
CrystalFlow-gen,formula_CoAgN2_relaxed.cif,0.0013601035,-1.89895653139512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoAgN2_relaxed.cif,0.12370381,CoAgN2,1.5,0.8660254037844386
CrystalFlow-gen,formula_CeB2C_relaxed.cif,-2.2351742e-07,-0.0547476398404325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeB2C_relaxed.cif,-0.47247884,CeB2C,4.25,3.526683994916471
CrystalFlow-gen,formula_Bi11Te9_relaxed.cif,0.01854034,-0.6965095513560419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi11Te9_relaxed.cif,-0.5004653,Bi11Te9,3.75,1.3738631664034087
CrystalFlow-gen,formula_CeTi4Zn_relaxed.cif,-0.0007868558,-0.1658789595469235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTi4Zn_relaxed.cif,-0.060241595,CeTi4Zn,9.0,1.4142135623730951
CrystalFlow-gen,formula_CeCF_relaxed.cif,0.99925065,-0.2884552245513756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCF_relaxed.cif,-1.3421434,CeCF,5.333333333333333,1.885618083164127
CrystalFlow-gen,formula_Ce(NiAs)2_relaxed.cif,-0.0010123588,-0.0991339521794758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce(NiAs)2_relaxed.cif,-0.8494699,Ce(NiAs)2,5.6,3.2619012860600183
CrystalFlow-gen,formula_CoAs_relaxed.cif,-2.346933e-06,-0.7742613048431808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoAs_relaxed.cif,-0.2873459,CoAs,4.583333333333333,0.759202798262025
CrystalFlow-gen,formula_Ce5Cu3Sn2_relaxed.cif,0.00027801841,-0.0229145555114557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce5Cu3Sn2_relaxed.cif,-0.35024515,Ce5Cu3Sn2,2.9,1.2206555615733703
CrystalFlow-gen,formula_BeZn2Ga3FeCo3_relaxed.cif,-0.00042533502,-0.0492369528536598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BeZn2Ga3FeCo3_relaxed.cif,-0.15242085,BeZn2Ga3FeCo3,7.9,1.2206555615733703
CrystalFlow-gen,formula_Co2Cu3O5_relaxed.cif,0.0001440309,-0.0590198929078873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2Cu3O5_relaxed.cif,-1.0063757,Co2Cu3O5,3.3,0.6403124237432849
CrystalFlow-gen,formula_CeSn_relaxed.cif,0.0007770993,-0.3856447507718977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSn_relaxed.cif,-0.49459216,CeSn,6.0,0.0
CrystalFlow-gen,formula_CaMgPd2_relaxed.cif,-0.0005482957,-0.4978355488495449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMgPd2_relaxed.cif,-0.6031935,CaMgPd2,8.0,0.0
CrystalFlow-gen,formula_Ca4Yb4CuAg3_relaxed.cif,-0.0008831732,-0.3125277328074411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Yb4CuAg3_relaxed.cif,-0.25370878,Ca4Yb4CuAg3,2.5833333333333335,0.7592027982620249
CrystalFlow-gen,formula_Ca2GaO5_relaxed.cif,0.9975562,-1.3027092138514111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2GaO5_relaxed.cif,-2.2951798,Ca2GaO5,2.125,1.6909686573085854
CrystalFlow-gen,formula_Ce2Sn2Pd3Pb2_relaxed.cif,-1.9714236e-05,-0.4337739386097748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Sn2Pd3Pb2_relaxed.cif,-0.62235296,Ce2Sn2Pd3Pb2,4.666666666666667,1.3333333333333333
CrystalFlow-gen,formula_Ca5Cu2Sb2O11_relaxed.cif,1.000271,-0.9254859613429754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5Cu2Sb2O11_relaxed.cif,-2.29301,Ca5Cu2Sb2O11,2.45,1.6874537030686205
CrystalFlow-gen,formula_Co4Si5Ir2Rh_relaxed.cif,0.000703495,-2.303215383489884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co4Si5Ir2Rh_relaxed.cif,-0.57788396,Co4Si5Ir2Rh,5.833333333333333,2.733536577809454
CrystalFlow-gen,formula_Cd3Si2O6F_relaxed.cif,0.9984349,-1.4833355850899532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3Si2O6F_relaxed.cif,-2.3894525,Cd3Si2O6F,2.1666666666666665,1.2801909579781012
CrystalFlow-gen,formula_CoNi2Sb_relaxed.cif,6.452948e-05,-0.0513671548453471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoNi2Sb_relaxed.cif,0.017686635,CoNi2Sb,6.75,2.947456530637899
CrystalFlow-gen,formula_CeMgP3N_relaxed.cif,0.0008545518,-0.1372454333021105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeMgP3N_relaxed.cif,-0.80537033,CeMgP3N,1.8333333333333333,1.0671873729054748
CrystalFlow-gen,formula_Co5Pd2_relaxed.cif,-0.00027758256,-0.00418240001203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co5Pd2_relaxed.cif,0.057931587,Co5Pd2,7.285714285714286,1.979486637221574
CrystalFlow-gen,formula_CeScAl4_relaxed.cif,0.0010385737,-7.444517167513812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeScAl4_relaxed.cif,-0.48589656,CeScAl4,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_CaVRh2_relaxed.cif,-0.0016040578,-0.8373548129497327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaVRh2_relaxed.cif,-0.4551749,CaVRh2,5.5,1.5
CrystalFlow-gen,formula_CeP2O9_relaxed.cif,0.9993739,-1.228557569212587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeP2O9_relaxed.cif,-2.4412713,CeP2O9,1.4166666666666667,0.7592027982620247
CrystalFlow-gen,formula_Co3Bi(AsO3)4_relaxed.cif,0.9983926,-0.4935998768204291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Bi(AsO3)4_relaxed.cif,-1.5386188,Co3Bi(AsO3)4,2.4,1.2000000000000002
CrystalFlow-gen,formula_CaSm2InGeO9_relaxed.cif,0.99922264,-14.474044478162726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSm2InGeO9_relaxed.cif,-2.4614823,CaSm2InGeO9,2.857142857142857,1.9948914348241342
CrystalFlow-gen,formula_Ca2CeCu2Pb3O10_relaxed.cif,0.99915683,-0.5257205416589056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2CeCu2Pb3O10_relaxed.cif,-2.0998135,Ca2CeCu2Pb3O10,2.8333333333333335,1.6072751268321592
CrystalFlow-gen,formula_Ca2Mn3CoO8_relaxed.cif,0.99686825,-0.0568748666970845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Mn3CoO8_relaxed.cif,-2.2832124,Ca2Mn3CoO8,3.4285714285714284,1.5452362609131383
CrystalFlow-gen,formula_Co4S9_relaxed.cif,0.001362823,-0.0437905523626382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co4S9_relaxed.cif,-0.6200149,Co4S9,3.230769230769231,1.309952797378954
CrystalFlow-gen,formula_Ce2Al3Fe_relaxed.cif,1.8633902e-05,-1.3548361319466615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Al3Fe_relaxed.cif,-0.35876614,Ce2Al3Fe,6.0,2.8284271247461903
CrystalFlow-gen,formula_Co2BO5_relaxed.cif,1.0001968,-0.6678759619108819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2BO5_relaxed.cif,-1.6220392,Co2BO5,2.125,1.4523687548277813
CrystalFlow-gen,formula_Ca5Ti3O12_relaxed.cif,1.0000302,-0.7272346738839963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5Ti3O12_relaxed.cif,-3.1306765,Ca5Ti3O12,2.15,1.49248115565993
CrystalFlow-gen,formula_Ce3Si4Ru3_relaxed.cif,-0.0002714619,-0.152957041725831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Si4Ru3_relaxed.cif,-0.76741076,Ce3Si4Ru3,3.9,1.7578395831246945
CrystalFlow-gen,formula_BiSbO4_relaxed.cif,1.0040461,-2.692228828227285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BiSbO4_relaxed.cif,-1.7364831,BiSbO4,2.6666666666666665,1.5986105077709065
CrystalFlow-gen,formula_Ce4Ti3Si3Ge2_relaxed.cif,0.00013140589,-0.0217456560968863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4Ti3Si3Ge2_relaxed.cif,-0.64567196,Ce4Ti3Si3Ge2,4.833333333333333,1.6244657241348273
CrystalFlow-gen,formula_CaCuP3NO9_relaxed.cif,0.99913085,-2.2525918351782366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCuP3NO9_relaxed.cif,-2.2604613,CaCuP3NO9,1.8666666666666667,1.024152766382481
CrystalFlow-gen,formula_Ca4ZnFe3NiO7_relaxed.cif,0.99234176,-2.7785698550534184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4ZnFe3NiO7_relaxed.cif,-2.1235116,Ca4ZnFe3NiO7,3.6875,1.3095204274848102
CrystalFlow-gen,formula_Ce2Al2Ni_relaxed.cif,-0.0008570999,-0.0663698178043368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Al2Ni_relaxed.cif,-0.45844966,Ce2Al2Ni,3.2,0.9797958971132712
CrystalFlow-gen,formula_Ca2Nd2VIn(FeO6)2_relaxed.cif,0.9997572,-0.5669803828654295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Nd2VIn(FeO6)2_relaxed.cif,-2.519556,Ca2Nd2VIn(FeO6)2,2.55,1.6874537030686205
CrystalFlow-gen,formula_Ca3Al4NO8_relaxed.cif,1.0006576,-0.3716830000242497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Al4NO8_relaxed.cif,-3.1212494,Ca3Al4NO8,2.8125,1.2358574958303243
CrystalFlow-gen,formula_CaZn2Mo3O8_relaxed.cif,0.9989332,-0.152681054744453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaZn2Mo3O8_relaxed.cif,-2.0275269,CaZn2Mo3O8,3.2142857142857144,1.2058530725810095
CrystalFlow-gen,formula_Cr3Cu2S6Cl_relaxed.cif,1.1656433e-05,-0.0311003662449278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Cu2S6Cl_relaxed.cif,-0.8628874,Cr3Cu2S6Cl,3.5833333333333335,1.2555432644432805
CrystalFlow-gen,formula_Ca2CuPt3(PbS4)2_relaxed.cif,1.0011442,-0.0310165124055669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2CuPt3(PbS4)2_relaxed.cif,-1.055912,Ca2CuPt3(PbS4)2,2.8125,1.184205957593526
CrystalFlow-gen,formula_Co3Hg2S9_relaxed.cif,-0.0018966757,-0.0381700211976601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Hg2S9_relaxed.cif,-0.6231879,Co3Hg2S9,2.857142857142857,1.0594569267279519
CrystalFlow-gen,formula_Ca2Cl3O10_relaxed.cif,0.9971994,-5.976155618337752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Cl3O10_relaxed.cif,-1.3645139,Ca2Cl3O10,1.6,0.9521904571390465
CrystalFlow-gen,formula_Ca8BiN5_relaxed.cif,-0.001086928,-0.0802024768599648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca8BiN5_relaxed.cif,-0.9493458,Ca8BiN5,3.0714285714285716,1.2797480619406367
CrystalFlow-gen,formula_Ca3Be2C3O11_relaxed.cif,1.0010197,-0.2780369709977689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Be2C3O11_relaxed.cif,-2.649635,Ca3Be2C3O11,2.1052631578947367,1.372463664253189
CrystalFlow-gen,formula_Cd2NCl2_relaxed.cif,0.9909265,-0.6921282834529692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd2NCl2_relaxed.cif,-0.7723069,Cd2NCl2,2.2,0.7483314773547882
CrystalFlow-gen,formula_Ca2AgI(ClF)2_relaxed.cif,1.001245,-0.3701706213431004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2AgI(ClF)2_relaxed.cif,-2.604626,Ca2AgI(ClF)2,3.0,0.8660254037844386
CrystalFlow-gen,formula_Ca_relaxed.cif,-0.002603136,-1.974265719678347e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca_relaxed.cif,0.09627387,Ca,12.0,0.0
CrystalFlow-gen,formula_Ce2As2Rh3C_relaxed.cif,-0.0013651624,-1.951923592941337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2As2Rh3C_relaxed.cif,-0.8917537,Ce2As2Rh3C,3.5,3.3166247903554
CrystalFlow-gen,formula_CeAl3Pt2_relaxed.cif,-0.0008097403,-0.211499363999342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAl3Pt2_relaxed.cif,-0.89471304,CeAl3Pt2,3.75,1.7380544678845176
CrystalFlow-gen,formula_Ca(CrAs)4_relaxed.cif,-0.0009251945,-0.1825788450754366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(CrAs)4_relaxed.cif,-0.32624528,Ca(CrAs)4,4.444444444444445,0.49690399499995325
CrystalFlow-gen,formula_Ca2PdAu_relaxed.cif,-0.0015683696,-0.6545741823285697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2PdAu_relaxed.cif,-0.7396865,Ca2PdAu,8.0,1.0
CrystalFlow-gen,formula_Ca2Be3NiMoN3_relaxed.cif,-0.00028624386,-0.8333083191086437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Be3NiMoN3_relaxed.cif,-0.8868071,Ca2Be3NiMoN3,2.4,1.019803902718557
CrystalFlow-gen,formula_CrCu2(GeRu)2_relaxed.cif,-0.0012485161,-0.0795781274712576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CrCu2(GeRu)2_relaxed.cif,-0.13665673,CrCu2(GeRu)2,7.0,1.3093073414159542
CrystalFlow-gen,formula_BePdSe_relaxed.cif,-0.0017307773,-1.478460244928265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BePdSe_relaxed.cif,-0.61373675,BePdSe,4.0,1.4142135623730951
CrystalFlow-gen,formula_Ca2CoN2_relaxed.cif,-0.00051670894,-0.0979612159648594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2CoN2_relaxed.cif,-0.7147361,Ca2CoN2,2.2,1.077032961426901
CrystalFlow-gen,formula_CoTe3PbO9_relaxed.cif,0.99761355,-1.5067566187567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoTe3PbO9_relaxed.cif,-1.413257,CoTe3PbO9,1.9285714285714286,0.9609731462195507
CrystalFlow-gen,formula_Co2Ni9(BP2)2_relaxed.cif,-0.000823047,-0.1502638785233979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2Ni9(BP2)2_relaxed.cif,-0.40553504,Co2Ni9(BP2)2,3.588235294117647,1.6470588235294117
CrystalFlow-gen,formula_Co5O8_relaxed.cif,1.0001976,-0.0735951803330492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co5O8_relaxed.cif,-1.110697,Co5O8,3.6923076923076925,1.4349813927828945
CrystalFlow-gen,formula_CoO3_relaxed.cif,0.00067284703,-0.0167526565918516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoO3_relaxed.cif,-0.8703617,CoO3,2.0,1.0
CrystalFlow-gen,formula_CeAlI5_relaxed.cif,1.000076,-0.3486730216645385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeAlI5_relaxed.cif,-1.2754372,CeAlI5,2.4285714285714284,1.5452362609131383
CrystalFlow-gen,formula_CaAu3_relaxed.cif,0.000400953,-0.6696132892408464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAu3_relaxed.cif,-0.61759627,CaAu3,12.0,0.0
CrystalFlow-gen,formula_Cr4C_relaxed.cif,-0.002266977,-3.667543476655821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr4C_relaxed.cif,0.018015712,Cr4C,3.0,1.5491933384829668
CrystalFlow-gen,formula_CeNdAl4Cu2Si_relaxed.cif,0.00025730953,-1.5167452949729374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeNdAl4Cu2Si_relaxed.cif,-0.40598392,CeNdAl4Cu2Si,5.0,3.496029493900505
CrystalFlow-gen,formula_Co_relaxed.cif,-0.0015906915,-1.1447178477281459e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co_relaxed.cif,0.04509452,Co,12.0,0.0
CrystalFlow-gen,formula_Ce2SmGe2H_relaxed.cif,-0.00048818067,-0.0243518169766278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2SmGe2H_relaxed.cif,-0.72209156,Ce2SmGe2H,2.0,1.4142135623730951
CrystalFlow-gen,formula_CaHo2_relaxed.cif,-0.0014009736,-0.0310092244698423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaHo2_relaxed.cif,0.02758114,CaHo2,11.333333333333334,0.4714045207910317
CrystalFlow-gen,formula_CeSi2Rh3_relaxed.cif,0.00043097883,-0.1786283469524727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSi2Rh3_relaxed.cif,-1.0107937,CeSi2Rh3,4.166666666666667,1.0671873729054748
CrystalFlow-gen,formula_Cr(SnO2)4_relaxed.cif,0.9992598,-0.1224091633916732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr(SnO2)4_relaxed.cif,-1.9319046,Cr(SnO2)4,3.923076923076923,0.9970370305242862
CrystalFlow-gen,formula_CaLaPr4(TeO6)2_relaxed.cif,1.0001087,-0.300142495650768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaLaPr4(TeO6)2_relaxed.cif,-2.9615347,CaLaPr4(TeO6)2,2.75,1.2196310917650468
CrystalFlow-gen,formula_Ca3Ta3MoO13_relaxed.cif,0.9992671,-1.552317216105546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Ta3MoO13_relaxed.cif,-3.2233744,Ca3Ta3MoO13,2.4,1.42828568570857
CrystalFlow-gen,formula_Ce2UCr2O9_relaxed.cif,0.998947,-0.0864985176420484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2UCr2O9_relaxed.cif,-3.2197146,Ce2UCr2O9,2.7857142857142856,1.6552328894652095
CrystalFlow-gen,formula_Co2Cu2SnSbO8_relaxed.cif,0.0033762082,-0.0750447301000716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2Cu2SnSbO8_relaxed.cif,-1.3864073,Co2Cu2SnSbO8,3.5714285714285716,0.9793792286287205
CrystalFlow-gen,formula_CoBr2_relaxed.cif,-0.0007561892,-0.7381712279006347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoBr2_relaxed.cif,-0.5963961,CoBr2,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Cr2Si(O2F)2_relaxed.cif,1.0009977,-0.1378754029887047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Si(O2F)2_relaxed.cif,-2.6887398,Cr2Si(O2F)2,2.6666666666666665,1.5986105077709065
CrystalFlow-gen,formula_Ca4Zn7Si5_relaxed.cif,-0.0010705739,-0.0190028195890714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Zn7Si5_relaxed.cif,-0.3505911,Ca4Zn7Si5,5.0,2.3979157616563596
CrystalFlow-gen,formula_CdSbPd2_relaxed.cif,-0.00083003566,-2.4144896070510816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdSbPd2_relaxed.cif,-0.42830974,CdSbPd2,8.0,0.0
CrystalFlow-gen,formula_CeB2(MoO)2_relaxed.cif,-0.00043857843,-0.5083286186671557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeB2(MoO)2_relaxed.cif,-1.1290494,CeB2(MoO)2,2.5714285714285716,1.3997084244475304
CrystalFlow-gen,formula_Cd5Ag2Hg3S10_relaxed.cif,0.99980485,-0.4850919573342114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd5Ag2Hg3S10_relaxed.cif,-0.60172755,Cd5Ag2Hg3S10,2.95,0.864580823289529
CrystalFlow-gen,formula_Ce3Pr(InS4)2_relaxed.cif,0.9991987,-0.0623280452908148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Pr(InS4)2_relaxed.cif,-1.9013023,Ce3Pr(InS4)2,4.142857142857143,1.7261494247992248
CrystalFlow-gen,formula_Ce2Mg5Ga2_relaxed.cif,0.00055107847,-0.015376081521809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Mg5Ga2_relaxed.cif,-0.23509234,Ce2Mg5Ga2,6.222222222222222,1.617802197617893
CrystalFlow-gen,formula_Ca3Ga3Si3P11_relaxed.cif,1.0003576,-0.0308087839053264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Ga3Si3P11_relaxed.cif,-0.45798367,Ca3Ga3Si3P11,3.1,0.9433981132056605
CrystalFlow-gen,formula_Cr2W3O13_relaxed.cif,0.999465,-0.4240929674865402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2W3O13_relaxed.cif,-2.0009356,Cr2W3O13,2.111111111111111,1.3286956381223776
CrystalFlow-gen,formula_Ca2Cu2SiPb_relaxed.cif,-0.0005636476,-0.0454591165763856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Cu2SiPb_relaxed.cif,-0.37314767,Ca2Cu2SiPb,5.166666666666667,1.9507833184532708
CrystalFlow-gen,formula_CeGe2Ir_relaxed.cif,-3.8594007e-06,-0.6623855435313047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGe2Ir_relaxed.cif,-0.6935804,CeGe2Ir,3.9166666666666665,1.4409680388158819
CrystalFlow-gen,formula_Ca2Al2Zn3Pt5_relaxed.cif,-0.00075360015,-1.0470368934720995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Al2Zn3Pt5_relaxed.cif,-0.79800725,Ca2Al2Zn3Pt5,6.916666666666667,2.0190069065976193
CrystalFlow-gen,formula_Ce4InSi5_relaxed.cif,0.000151176,-0.0321034126614128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4InSi5_relaxed.cif,-0.66304076,Ce4InSi5,4.7,3.1953090617340916
CrystalFlow-gen,formula_CeCoSi_relaxed.cif,0.0006051138,-2.020475054055343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCoSi_relaxed.cif,-0.69869053,CeCoSi,6.0,4.242640687119285
CrystalFlow-gen,formula_CeMnCoSiP_relaxed.cif,0.00021043792,-2.063272563658155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeMnCoSiP_relaxed.cif,-0.82848024,CeMnCoSiP,2.0,1.0954451150103321
CrystalFlow-gen,formula_BePt_relaxed.cif,-0.0015590154,-1.455798688675429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BePt_relaxed.cif,-0.75902617,BePt,8.0,0.0
CrystalFlow-gen,formula_CeNdThS6_relaxed.cif,0.001624655,-0.1288888422294929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeNdThS6_relaxed.cif,-2.1685848,CeNdThS6,4.111111111111111,2.1314806770278754
CrystalFlow-gen,formula_CdCu3AgGe3Se8_relaxed.cif,0.9987447,-0.0521038606717096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdCu3AgGe3Se8_relaxed.cif,-0.22944385,CdCu3AgGe3Se8,3.3125,0.582961190818051
CrystalFlow-gen,formula_Ce2PrUMn2VC13_relaxed.cif,0.00033199787,-0.0771405095388795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2PrUMn2VC13_relaxed.cif,-0.19722795,Ce2PrUMn2VC13,2.65,1.9817921182606413
CrystalFlow-gen,formula_Cr4GeAs2O_relaxed.cif,-0.0001536049,-2.023799052102193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr4GeAs2O_relaxed.cif,-0.2829817,Cr4GeAs2O,3.0,1.8027756377319946
CrystalFlow-gen,formula_CdHg_relaxed.cif,-0.0014753304,-0.3197809829304037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdHg_relaxed.cif,-0.058374554,CdHg,6.0,0.0
CrystalFlow-gen,formula_Cr3Co2(GeO4)3_relaxed.cif,1.0003536,-0.0604219142319668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Co2(GeO4)3_relaxed.cif,-1.872349,Cr3Co2(GeO4)3,3.2,1.0295630140987
CrystalFlow-gen,formula_CaHf2AlPt_relaxed.cif,-0.0008733496,-0.0252834189798279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaHf2AlPt_relaxed.cif,-0.655535,CaHf2AlPt,5.15,1.851350858157362
CrystalFlow-gen,formula_CeSeN_relaxed.cif,-0.0016361028,-1.392037608190668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSeN_relaxed.cif,-1.7113727,CeSeN,6.0,4.242640687119285
CrystalFlow-gen,formula_CeGaS2_relaxed.cif,0.08370033,-1.089311655628619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGaS2_relaxed.cif,-1.6816583,CeGaS2,3.0,0.0
CrystalFlow-gen,formula_CoNi3_relaxed.cif,0.00041056424,-9.785864102121697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoNi3_relaxed.cif,0.011848003,CoNi3,12.0,0.0
CrystalFlow-gen,formula_CaLaMnCo2Ni7_relaxed.cif,-0.0011602268,-1.6972154792115617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaLaMnCo2Ni7_relaxed.cif,-0.097294696,CaLaMnCo2Ni7,6.416666666666667,0.8620067027323833
CrystalFlow-gen,formula_Ce9Sn7_relaxed.cif,0.0005582161,-0.241552712140844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce9Sn7_relaxed.cif,-0.5332283,Ce9Sn7,4.5,2.9154759474226504
CrystalFlow-gen,formula_Ce3Si4_relaxed.cif,-0.00026209652,-0.0748461313829764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Si4_relaxed.cif,-0.696632,Ce3Si4,4.571428571428571,1.2936264483053452
CrystalFlow-gen,formula_Ca2HfAl5_relaxed.cif,-0.0005333349,-0.0937527316469111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2HfAl5_relaxed.cif,-0.34481663,Ca2HfAl5,6.75,1.1989578808281798
CrystalFlow-gen,formula_CaCoGeS4_relaxed.cif,-0.00071054325,-0.1138551187261271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCoGeS4_relaxed.cif,-1.1357785,CaCoGeS4,3.142857142857143,1.456862718169367
CrystalFlow-gen,formula_CaYb2TaTiO9_relaxed.cif,0.0028294995,-1.056453789807534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaYb2TaTiO9_relaxed.cif,-3.0052297,CaYb2TaTiO9,2.7857142857142856,1.9704448891619604
CrystalFlow-gen,formula_CeGa2NiPd_relaxed.cif,-0.0012776367,-0.5534997153276232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGa2NiPd_relaxed.cif,-0.65111613,CeGa2NiPd,3.8,1.6
CrystalFlow-gen,formula_CaHf6N3_relaxed.cif,-0.0016264841,-0.4783947547897903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaHf6N3_relaxed.cif,-1.0949227,CaHf6N3,2.9,1.5132745950421558
CrystalFlow-gen,formula_CoF2_relaxed.cif,1.0026989,-1.2073240132325906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoF2_relaxed.cif,-2.3234982,CoF2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Ca2Yb2VO5_relaxed.cif,-0.002211228,-1.487365456347684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Yb2VO5_relaxed.cif,-3.1181986,Ca2Yb2VO5,6.0,0.0
CrystalFlow-gen,formula_CeO2_relaxed.cif,1.0030462,-1.4132441631629714e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeO2_relaxed.cif,-3.9102867,CeO2,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_CeZnPb_relaxed.cif,-0.0015715398,-5.112317980341521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeZnPb_relaxed.cif,-0.3161482,CeZnPb,4.0,0.816496580927726
CrystalFlow-gen,formula_Ce4SiGe_relaxed.cif,-0.0007825978,-0.4977899356248941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4SiGe_relaxed.cif,-0.53548884,Ce4SiGe,2.8333333333333335,1.9507833184532708
CrystalFlow-gen,formula_Bi3ClO4_relaxed.cif,1.0012606,-1.051124347069473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi3ClO4_relaxed.cif,-1.626328,Bi3ClO4,3.375,1.653594569415369
CrystalFlow-gen,formula_CrBTeO6_relaxed.cif,0.99866915,-1.1653794830613846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CrBTeO6_relaxed.cif,-1.8356287,CrBTeO6,1.5555555555555556,0.7617394000445605
CrystalFlow-gen,formula_Cr2FeCuAgMo2S7_relaxed.cif,0.0006079227,-0.0495805457071096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2FeCuAgMo2S7_relaxed.cif,-0.79680264,Cr2FeCuAgMo2S7,3.5,1.0522085616183026
CrystalFlow-gen,formula_CaNdMg2_relaxed.cif,-2.430752e-05,-6.040635795768784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaNdMg2_relaxed.cif,-0.101072654,CaNdMg2,8.0,0.0
CrystalFlow-gen,formula_Ce3P5Rh4_relaxed.cif,-0.0009055063,-0.173626047699526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3P5Rh4_relaxed.cif,-1.1620315,Ce3P5Rh4,3.5833333333333335,1.3202482931462383
CrystalFlow-gen,formula_Ca2HfZn2O4F11_relaxed.cif,1.00081,-0.8206548304678737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2HfZn2O4F11_relaxed.cif,-2.8144877,Ca2HfZn2O4F11,1.95,1.2439855304624727
CrystalFlow-gen,formula_Cd3Se2S_relaxed.cif,0.9986812,-0.1545314291332284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3Se2S_relaxed.cif,-0.76855946,Cd3Se2S,4.0,0.0
CrystalFlow-gen,formula_CaAl5Co6_relaxed.cif,-0.0008035749,-0.0543651271858423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAl5Co6_relaxed.cif,-0.401312,CaAl5Co6,6.75,3.2691742076555053
CrystalFlow-gen,formula_CaGe2B2O9_relaxed.cif,1.0001612,-0.6077443452031085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGe2B2O9_relaxed.cif,-2.2861376,CaGe2B2O9,1.9285714285714286,1.0326308782000684
CrystalFlow-gen,formula_Ca6ZrGa3N8_relaxed.cif,1.0010475,-0.0544876077423343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca6ZrGa3N8_relaxed.cif,-0.90635085,Ca6ZrGa3N8,2.2777777777777777,1.0957268290731124
CrystalFlow-gen,formula_Ca2Al7Ge_relaxed.cif,-0.00011052191,-1.5332211932274397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Al7Ge_relaxed.cif,-0.27446443,Ca2Al7Ge,6.5,1.6881943016134133
CrystalFlow-gen,formula_Cr2RhO2F7_relaxed.cif,0.81683874,-0.1546782367159637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2RhO2F7_relaxed.cif,-2.3063905,Cr2RhO2F7,2.4166666666666665,1.3202482931462383
CrystalFlow-gen,formula_Ca2InPb_relaxed.cif,-0.00036670268,-6.65908375258507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2InPb_relaxed.cif,-0.5264097,Ca2InPb,8.0,0.0
CrystalFlow-gen,formula_Ce2Sm2Cu2O7_relaxed.cif,1.0003623,-0.3514228273042602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Sm2Cu2O7_relaxed.cif,-2.994127,Ce2Sm2Cu2O7,2.5384615384615383,1.393136175098064
CrystalFlow-gen,formula_Ca6TaB2O9_relaxed.cif,1.0004734,-0.9912420755381736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca6TaB2O9_relaxed.cif,-3.0762792,Ca6TaB2O9,2.0,1.2018504251546631
CrystalFlow-gen,formula_Ca2HPdNCl_relaxed.cif,-0.0014290325,-0.7137079457701412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2HPdNCl_relaxed.cif,-1.2833599,Ca2HPdNCl,2.5,1.707825127659933
CrystalFlow-gen,formula_Cd(InTe2)2_relaxed.cif,0.0011389926,-0.8253672957854745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd(InTe2)2_relaxed.cif,-0.23097356,Cd(InTe2)2,4.285714285714286,0.880630571852711
CrystalFlow-gen,formula_Ca2Sm3GaS9_relaxed.cif,1.0000037,-0.1159514614214312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Sm3GaS9_relaxed.cif,-1.9609092,Ca2Sm3GaS9,3.4,1.8547236990991407
CrystalFlow-gen,formula_Ca3NdMn4O12_relaxed.cif,0.9929471,-0.1145320631838977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3NdMn4O12_relaxed.cif,-2.2519004,Ca3NdMn4O12,2.55,1.8020821290940099
CrystalFlow-gen,formula_Ca3F7_relaxed.cif,1.0005912,-0.8781364315742571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3F7_relaxed.cif,-3.8061671,Ca3F7,3.0,1.4832396974191326
CrystalFlow-gen,formula_CN2_relaxed.cif,0.99988747,-0.5800877816355406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CN2_relaxed.cif,0.122220814,CN2,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_Ca2CrGeS6_relaxed.cif,0.02254006,-0.0650706373860964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2CrGeS6_relaxed.cif,-1.3901076,Ca2CrGeS6,2.5,1.4317821063276353
CrystalFlow-gen,formula_CeNd_relaxed.cif,-0.00022897497,-5.580450965408064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeNd_relaxed.cif,0.13733396,CeNd,12.0,0.0
CrystalFlow-gen,formula_CaTmRh2_relaxed.cif,-0.0016016811,-9.861801269437225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTmRh2_relaxed.cif,-0.6869453,CaTmRh2,8.0,0.0
CrystalFlow-gen,formula_Ca2Yb2GaN5_relaxed.cif,0.99815774,-1.167144738865037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Yb2GaN5_relaxed.cif,-0.8478745,Ca2Yb2GaN5,2.2,1.469693845669907
CrystalFlow-gen,formula_Ce2(CoSi2)3_relaxed.cif,0.0006164238,-0.20676802146032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2(CoSi2)3_relaxed.cif,-0.6890727,Ce2(CoSi2)3,6.545454545454546,3.114880308911239
CrystalFlow-gen,formula_Ca2ZnOF4_relaxed.cif,1.0007911,-0.8192789982458731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2ZnOF4_relaxed.cif,-3.495414,Ca2ZnOF4,3.25,2.0463381929681126
CrystalFlow-gen,formula_CoB5Mo2_relaxed.cif,-0.00038681552,-0.0863590497324179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CoB5Mo2_relaxed.cif,-0.42167634,CoB5Mo2,4.5,2.3979157616563596
CrystalFlow-gen,formula_CaZn3Hg_relaxed.cif,-0.0017092302,-4.892636007493687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaZn3Hg_relaxed.cif,-0.28453296,CaZn3Hg,6.0,3.03315017762062
CrystalFlow-gen,formula_CdAgO2_relaxed.cif,-0.0012681447,-0.5123952174644468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdAgO2_relaxed.cif,-0.86426187,CdAgO2,5.0,0.7071067811865476
CrystalFlow-gen,formula_CeNd2CrO8_relaxed.cif,0.998301,-3.880901337635117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeNd2CrO8_relaxed.cif,-3.053184,CeNd2CrO8,3.0,2.345207879911715
CrystalFlow-gen,formula_Cr2(AsO3)3_relaxed.cif,0.99804497,-0.625322820760158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2(AsO3)3_relaxed.cif,-1.7162399,Cr2(AsO3)3,2.357142857142857,1.1088696211614302
CrystalFlow-gen,formula_CeGaRu_relaxed.cif,-0.0008775927,-0.0292955990595017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGaRu_relaxed.cif,-0.57948506,CeGaRu,3.0833333333333335,1.4409680388158819
CrystalFlow-gen,formula_BeSnRu2_relaxed.cif,0.00023745745,-8.088217177504864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_BeSnRu2_relaxed.cif,-0.09989032,BeSnRu2,8.0,0.0
CrystalFlow-gen,formula_CaCe3CoCu3O11_relaxed.cif,0.0038687848,-0.1939568764830872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCe3CoCu3O11_relaxed.cif,-2.5253055,CaCe3CoCu3O11,2.8947368421052633,1.2934953397310007
CrystalFlow-gen,formula_CeZn5_relaxed.cif,-0.0013864264,-7.389015421517785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeZn5_relaxed.cif,-0.26723927,CeZn5,7.0,1.0
CrystalFlow-gen,formula_Ce4UAl10_relaxed.cif,0.00054742396,-0.0327766480641648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce4UAl10_relaxed.cif,-0.38360524,Ce4UAl10,5.0,2.250925735484551
CrystalFlow-gen,formula_Cr2Ni3O8_relaxed.cif,0.9987683,-0.4188518523900568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr2Ni3O8_relaxed.cif,-1.4018631,Cr2Ni3O8,2.8461538461538463,1.8747780933775295
CrystalFlow-gen,formula_Co4O5F3_relaxed.cif,1.0014367,-0.1786728899049744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co4O5F3_relaxed.cif,-1.3803324,Co4O5F3,2.9166666666666665,1.3819269959814167
CrystalFlow-gen,formula_CeThFe2CoSi_relaxed.cif,-0.000111635774,-0.7470756764858221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeThFe2CoSi_relaxed.cif,-0.40493166,CeThFe2CoSi,5.166666666666667,2.4094720491334933
CrystalFlow-gen,formula_Ce2In4Rh3_relaxed.cif,-0.0006223656,-0.0901214625578946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2In4Rh3_relaxed.cif,-0.64679676,Ce2In4Rh3,5.555555555555555,1.3425606637327303
CrystalFlow-gen,formula_Ce5Mn2V2Fe3_relaxed.cif,-0.0018622354,-0.0769165220539401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce5Mn2V2Fe3_relaxed.cif,-0.09717746,Ce5Mn2V2Fe3,1.75,0.924211375534118
CrystalFlow-gen,formula_Ca2GaNi_relaxed.cif,-0.00097255036,-0.0455399945989175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2GaNi_relaxed.cif,-0.34756964,Ca2GaNi,3.375,0.6959705453537527
CrystalFlow-gen,formula_CaCeHg2_relaxed.cif,-0.002050124,-9.192101164762405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCeHg2_relaxed.cif,-0.4401571,CaCeHg2,8.0,0.0
CrystalFlow-gen,formula_Ca2AgHg_relaxed.cif,-0.001348719,-5.682118389689165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2AgHg_relaxed.cif,-0.45003203,Ca2AgHg,8.0,0.0
CrystalFlow-gen,formula_CdCO3_relaxed.cif,0.9988208,-1.0046376633287517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdCO3_relaxed.cif,-1.4978507,CdCO3,2.0,1.3416407864998738
CrystalFlow-gen,formula_Ce3(OsC)4_relaxed.cif,-0.0011415072,-0.9170061501718156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3(OsC)4_relaxed.cif,-0.25413203,Ce3(OsC)4,2.727272727272727,0.7496555682941201
CrystalFlow-gen,formula_Ce2Zn3N4O11_relaxed.cif,-0.00033376366,-1.1302535690419144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2Zn3N4O11_relaxed.cif,-1.6831112,Ce2Zn3N4O11,1.6,0.9165151389911681
CrystalFlow-gen,formula_Ca3TbVCr3O12_relaxed.cif,0.99852693,-0.1158721009398568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3TbVCr3O12_relaxed.cif,-2.8143015,Ca3TbVCr3O12,3.0,1.6431676725154984
CrystalFlow-gen,formula_CaMnAlGe_relaxed.cif,-0.0021263175,-2.0561027972171364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMnAlGe_relaxed.cif,-0.31451732,CaMnAlGe,6.0,1.4142135623730951
CrystalFlow-gen,formula_Co3Cl5_relaxed.cif,0.0010735244,-0.0298535969831439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co3Cl5_relaxed.cif,-1.0056329,Co3Cl5,3.0,0.8660254037844386
CrystalFlow-gen,formula_CePdO2_relaxed.cif,-0.0008667372,-1.5736134489874507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePdO2_relaxed.cif,-2.5350244,CePdO2,2.5,2.0615528128088303
CrystalFlow-gen,formula_CaAlPd4_relaxed.cif,-0.0009853579,-0.7660887591323725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAlPd4_relaxed.cif,-0.7926173,CaAlPd4,7.333333333333333,0.7453559924999298
CrystalFlow-gen,formula_CaIn4MoO10_relaxed.cif,1.0001816,-0.4820119698131775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaIn4MoO10_relaxed.cif,-2.2030153,CaIn4MoO10,3.1875,1.589762167747113
CrystalFlow-gen,formula_Ca4Ga5BN7_relaxed.cif,1.001593,-0.0843798753020044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4Ga5BN7_relaxed.cif,-0.8436246,Ca4Ga5BN7,2.2941176470588234,1.0718157151934469
CrystalFlow-gen,formula_Ca2ErSn4Au5_relaxed.cif,0.0009883493,-0.0141909829170568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2ErSn4Au5_relaxed.cif,-0.6220651,Ca2ErSn4Au5,5.916666666666667,2.2530843057659626
CrystalFlow-gen,formula_CeEuCoSi5_relaxed.cif,0.00028775632,-0.5621970484562185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeEuCoSi5_relaxed.cif,-0.5784527,CeEuCoSi5,5.375,4.211220131980754
CrystalFlow-gen,formula_Ca3CdO_relaxed.cif,-0.0018130243,-0.6095954433063757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3CdO_relaxed.cif,-1.3793411,Ca3CdO,3.6,1.4966629547095767
CrystalFlow-gen,formula_Ca2Er3Fe2WO12_relaxed.cif,0.99791694,-1.1847876600464022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Er3Fe2WO12_relaxed.cif,-3.0386848,Ca2Er3Fe2WO12,2.9,1.9209372712298547
CrystalFlow-gen,formula_CaEu2Zn_relaxed.cif,-0.0020896122,-0.0390278548049305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaEu2Zn_relaxed.cif,-0.13806152,CaEu2Zn,3.0,1.7320508075688772
CrystalFlow-gen,formula_CdPbS_relaxed.cif,0.0009739436,-0.8071961904634711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdPbS_relaxed.cif,-0.61227274,CdPbS,5.333333333333333,0.4714045207910317
CrystalFlow-gen,formula_CeCo3B2_relaxed.cif,-0.0014152154,-0.137167491129371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeCo3B2_relaxed.cif,-0.47825393,CeCo3B2,2.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_Ce5Ni7Sb6_relaxed.cif,-0.0004912354,-0.0232873527695972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce5Ni7Sb6_relaxed.cif,-0.812346,Ce5Ni7Sb6,4.388888888888889,2.2395160411940416
CrystalFlow-gen,formula_Ce2ScB5C2_relaxed.cif,-0.0009313673,-1.2283798506630994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2ScB5C2_relaxed.cif,-0.5183485,Ce2ScB5C2,3.8,3.1559467676119
CrystalFlow-gen,formula_Ca7GaF2_relaxed.cif,-0.0023231432,-0.6945721047109457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca7GaF2_relaxed.cif,-1.32372,Ca7GaF2,2.7,1.9
CrystalFlow-gen,formula_Co2Ni2As3S3O2_relaxed.cif,0.0018827803,-0.0545169007787631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Co2Ni2As3S3O2_relaxed.cif,-0.73912,Co2Ni2As3S3O2,2.25,1.2332207155790618
CrystalFlow-gen,formula_CaAl2O4_relaxed.cif,1.0016657,-2.017406665077643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAl2O4_relaxed.cif,-3.3675427,CaAl2O4,2.857142857142857,0.9147320339189784
CrystalFlow-gen,formula_CdP3O8_relaxed.cif,0.99951506,-5.288097585649135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdP3O8_relaxed.cif,-2.3792026,CdP3O8,2.0833333333333335,1.1873172373979173
CrystalFlow-gen,formula_Ca5(OsO4)3_relaxed.cif,-0.00019216165,-0.0336847721670223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5(OsO4)3_relaxed.cif,-2.485255,Ca5(OsO4)3,3.15,2.080264406271472
CrystalFlow-gen,formula_CaBiCl_relaxed.cif,0.0040667243,-0.4240616628685131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaBiCl_relaxed.cif,-1.7041104,CaBiCl,3.6666666666666665,1.5986105077709065
CrystalFlow-gen,formula_Ca3C2N5_relaxed.cif,0.99987066,-0.3023828358390124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3C2N5_relaxed.cif,-0.8852278,Ca3C2N5,2.45,1.9358460682605942
CrystalFlow-gen,formula_CaSmZn2_relaxed.cif,-0.0007920079,-9.883499498285292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaSmZn2_relaxed.cif,-0.26406434,CaSmZn2,8.0,0.0
CrystalFlow-gen,formula_Ca2Nb3Sn(SbO6)2_relaxed.cif,0.99954724,-0.2352323703987287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Nb3Sn(SbO6)2_relaxed.cif,-2.6546822,Ca2Nb3Sn(SbO6)2,2.2,1.2884098726725124
CrystalFlow-gen,formula_CeSmS2_relaxed.cif,-0.001804173,-4.75762858599923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSmS2_relaxed.cif,-2.271699,CeSmS2,6.0,0.0
CrystalFlow-gen,formula_CeTlRh2_relaxed.cif,-0.0013890937,-0.8059149471774895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTlRh2_relaxed.cif,-0.5176059,CeTlRh2,12.0,0.0
CrystalFlow-gen,formula_Ca(SeO2)3_relaxed.cif,0.99997544,-0.4176076773773368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca(SeO2)3_relaxed.cif,-1.6503899,Ca(SeO2)3,1.75,1.1779218989389746
CrystalFlow-gen,formula_CaLa3Br8_relaxed.cif,0.95397687,-0.4570854383103535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaLa3Br8_relaxed.cif,-1.9114141,CaLa3Br8,3.8333333333333335,1.51840559652405
CrystalFlow-gen,formula_Ca3Ho3Mn2O12_relaxed.cif,0.99554205,-2.764715457988884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Ho3Mn2O12_relaxed.cif,-3.065722,Ca3Ho3Mn2O12,2.8,2.2271057451320084
CrystalFlow-gen,formula_Bi3SbTe7Pb_relaxed.cif,0.34814352,-0.3801524204788927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Bi3SbTe7Pb_relaxed.cif,-0.5555154,Bi3SbTe7Pb,3.25,1.4215601757693317
CrystalFlow-gen,formula_Ca2Pt3Pb_relaxed.cif,-0.0012863353,-0.8336550666180473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Pt3Pb_relaxed.cif,-0.7373501,Ca2Pt3Pb,5.5,1.7559422921421233
CrystalFlow-gen,formula_CaGe3(RuN)3_relaxed.cif,0.000231307,-0.0260251358629869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGe3(RuN)3_relaxed.cif,-0.3088905,CaGe3(RuN)3,2.2,1.16619037896906
CrystalFlow-gen,formula_CeSmFe18_relaxed.cif,-0.0010779276,-7.852154495721533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeSmFe18_relaxed.cif,0.028556794,CeSmFe18,6.35,2.2863726730347356
CrystalFlow-gen,formula_CeDyRu3_relaxed.cif,0.000260517,-0.041557083096412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeDyRu3_relaxed.cif,-0.37583798,CeDyRu3,7.0,3.794733192202055
CrystalFlow-gen,formula_Ce2In3Au4_relaxed.cif,0.0006181821,-0.0486035431544389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce2In3Au4_relaxed.cif,-0.55252755,Ce2In3Au4,6.555555555555555,2.2166597048066667
CrystalFlow-gen,formula_CeU(MoO4)2_relaxed.cif,0.9978237,-0.2356070554461606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeU(MoO4)2_relaxed.cif,-2.8793807,CeU(MoO4)2,2.9166666666666665,1.4976833963009524
CrystalFlow-gen,formula_CeTl3_relaxed.cif,0.00010732561,-5.177148003363385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTl3_relaxed.cif,-0.1919758,CeTl3,12.0,0.0
CrystalFlow-gen,formula_Br2Cl_relaxed.cif,0.99844754,-0.1454532522591982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Br2Cl_relaxed.cif,-0.32814586,Br2Cl,1.3333333333333333,0.4714045207910317
CrystalFlow-gen,formula_Ca4ZrCr2AgO12_relaxed.cif,0.9986162,-4.631362585347365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4ZrCr2AgO12_relaxed.cif,-2.4882536,Ca4ZrCr2AgO12,2.45,1.9098429254784284
CrystalFlow-gen,formula_CaCeAu2_relaxed.cif,-0.00037485734,-7.62804624584068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaCeAu2_relaxed.cif,-0.74254,CaCeAu2,8.0,0.0
CrystalFlow-gen,formula_CaGaRh2_relaxed.cif,-0.0018779375,-7.899518256176314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGaRh2_relaxed.cif,-0.5765022,CaGaRh2,8.0,0.0
CrystalFlow-gen,formula_Cd4GeSe5_relaxed.cif,0.99923635,-0.5359086057870106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd4GeSe5_relaxed.cif,-0.5340241,Cd4GeSe5,3.5,1.02469507659596
CrystalFlow-gen,formula_Ca3Cu4O7_relaxed.cif,-9.379536e-05,-0.0803646057753468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Cu4O7_relaxed.cif,-1.9075924,Ca3Cu4O7,2.857142857142857,1.1866605518454392
CrystalFlow-gen,formula_CePd_relaxed.cif,-0.0006335862,-0.0439885496490819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePd_relaxed.cif,-0.6401898,CePd,7.2,1.4
CrystalFlow-gen,formula_CeGe2Rh3_relaxed.cif,-7.4546784e-05,-1.7872317788155525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeGe2Rh3_relaxed.cif,-0.7640338,CeGe2Rh3,6.5,2.140872096444188
CrystalFlow-gen,formula_Ca3NO3_relaxed.cif,0.99789333,-1.593870101051086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3NO3_relaxed.cif,-2.2439303,Ca3NO3,4.285714285714286,2.1852940772540506
CrystalFlow-gen,formula_CdO_relaxed.cif,0.9972074,-0.3886302959428424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdO_relaxed.cif,-1.1291382,CdO,3.375,1.1110243021644486
CrystalFlow-gen,formula_CaPr3Si5O11_relaxed.cif,0.99952817,-0.3340442551746189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaPr3Si5O11_relaxed.cif,-2.9622433,CaPr3Si5O11,2.25,1.5124483462254175
CrystalFlow-gen,formula_CaMgMnSi3WO11_relaxed.cif,1.0002168,-3.0154134821213687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaMgMnSi3WO11_relaxed.cif,-2.8165038,CaMgMnSi3WO11,2.1666666666666665,1.4240006242195884
CrystalFlow-gen,formula_CaAcCdGa_relaxed.cif,-0.0009510778,-6.753219047813252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAcCdGa_relaxed.cif,-0.39972425,CaAcCdGa,8.0,0.0
CrystalFlow-gen,formula_CaPm3_relaxed.cif,-0.0012876391,-6.479462141797441e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaPm3_relaxed.cif,0.041447252,CaPm3,12.0,0.0
CrystalFlow-gen,formula_Ca11Bi2P_relaxed.cif,0.030111324,-0.299864018024258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca11Bi2P_relaxed.cif,-0.54555666,Ca11Bi2P,3.642857142857143,2.8437184624849117
CrystalFlow-gen,formula_CeDy2BeAg4S7_relaxed.cif,1.0001602,-0.4658781245077785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeDy2BeAg4S7_relaxed.cif,-1.3943496,CeDy2BeAg4S7,2.8666666666666667,1.5434449203720302
CrystalFlow-gen,formula_Ca3Pd5O12_relaxed.cif,0.0018997341,-0.0810427550029614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca3Pd5O12_relaxed.cif,-1.5972322,Ca3Pd5O12,3.15,1.4239030865898141
CrystalFlow-gen,formula_CaY2Pb_relaxed.cif,-0.0012615509,-8.034850869794034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaY2Pb_relaxed.cif,-0.36786813,CaY2Pb,12.0,0.0
CrystalFlow-gen,formula_CaTm2WO6_relaxed.cif,0.9992627,-0.1365813686775685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTm2WO6_relaxed.cif,-3.372663,CaTm2WO6,3.9,1.9209372712298547
CrystalFlow-gen,formula_CaTa2Fe2O9_relaxed.cif,0.99970806,-0.4112161583566664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTa2Fe2O9_relaxed.cif,-2.7882204,CaTa2Fe2O9,3.0,1.4142135623730951
CrystalFlow-gen,formula_CaTbPb_relaxed.cif,-0.0015219189,-2.4715790664772683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaTbPb_relaxed.cif,-0.52686316,CaTbPb,5.833333333333333,2.034425935955617
CrystalFlow-gen,formula_Cr3Sn(SCl6)2_relaxed.cif,1.0006306,-0.3783004614809541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3Sn(SCl6)2_relaxed.cif,-1.3736167,Cr3Sn(SCl6)2,1.7777777777777777,1.133115447465063
CrystalFlow-gen,formula_Cd4Sb5S3_relaxed.cif,0.9970654,-0.276867757891729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd4Sb5S3_relaxed.cif,-0.41342473,Cd4Sb5S3,3.0833333333333335,1.2555432644432802
CrystalFlow-gen,formula_CaGa2_relaxed.cif,-0.0018372685,-1.3666133421275316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaGa2_relaxed.cif,-0.52725136,CaGa2,6.666666666666667,3.7712361663282534
CrystalFlow-gen,formula_CaAcPb2_relaxed.cif,-0.00039279833,-3.6986720363123854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaAcPb2_relaxed.cif,-0.5839087,CaAcPb2,7.0,0.7071067811865476
CrystalFlow-gen,formula_CaBi2Sb3Pt2_relaxed.cif,-0.00035284832,-0.2563707082566737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CaBi2Sb3Pt2_relaxed.cif,-0.6608459,CaBi2Sb3Pt2,4.375,2.341874249399399
CrystalFlow-gen,formula_Ca4EuTi(RuO6)2_relaxed.cif,0.00070857257,-0.1417315983343303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca4EuTi(RuO6)2_relaxed.cif,-2.5921285,Ca4EuTi(RuO6)2,2.85,1.956399754651385
CrystalFlow-gen,formula_Ca2V5O9_relaxed.cif,0.9973477,-1.3332897383486326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2V5O9_relaxed.cif,-2.5424228,Ca2V5O9,3.625,1.2183492931011204
CrystalFlow-gen,formula_Cd_relaxed.cif,-0.002714917,-0.4581320900173334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd_relaxed.cif,-0.020525083,Cd,12.0,0.0
CrystalFlow-gen,formula_Cr4O9_relaxed.cif,0.9985682,-0.0723829518992696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr4O9_relaxed.cif,-1.6762887,Cr4O9,2.5384615384615383,1.447299055555906
CrystalFlow-gen,formula_Ca2Ge5_relaxed.cif,-0.00016561896,-0.992957831409612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca2Ge5_relaxed.cif,-0.41751626,Ca2Ge5,3.7142857142857144,1.1605769149479943
CrystalFlow-gen,formula_CePr2Si2Pd3C2_relaxed.cif,0.0005742498,-0.1452483185379397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePr2Si2Pd3C2_relaxed.cif,-0.6827177,CePr2Si2Pd3C2,2.5,1.746424919657298
CrystalFlow-gen,formula_Ca5Cu2SeS7_relaxed.cif,1.0014136,-0.1605653077522169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5Cu2SeS7_relaxed.cif,-1.6693667,Ca5Cu2SeS7,3.066666666666667,1.9136933459209764
CrystalFlow-gen,formula_CePr2Si3_relaxed.cif,0.00035710633,-0.1452630910857105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CePr2Si3_relaxed.cif,-0.68428195,CePr2Si3,3.0,1.1547005383792515
CrystalFlow-gen,formula_Ce3Pd2_relaxed.cif,-0.00043129176,-0.0314795448637534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ce3Pd2_relaxed.cif,-0.54068655,Ce3Pd2,6.15,1.9563997546513854
CrystalFlow-gen,formula_Ca5F9_relaxed.cif,0.6785258,-1.7026922928726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Ca5F9_relaxed.cif,-4.1355896,Ca5F9,4.714285714285714,1.6659862556700855
CrystalFlow-gen,formula_CeHoFe3Pd_relaxed.cif,-9.131059e-05,-0.0223637700465753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeHoFe3Pd_relaxed.cif,-0.3106404,CeHoFe3Pd,8.833333333333334,4.099457958749615
CrystalFlow-gen,formula_Cr3B4_relaxed.cif,-0.00052502006,-2.468233174541267e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cr3B4_relaxed.cif,-0.502859,Cr3B4,5.142857142857143,3.440455593940656
CrystalFlow-gen,formula_CeTmHg2_relaxed.cif,-0.0017564073,-6.972182722885188e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CeTmHg2_relaxed.cif,-0.38430786,CeTmHg2,8.0,0.0
CrystalFlow-gen,formula_Cd3Pt_relaxed.cif,-0.0013911799,-6.625796607899312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_Cd3Pt_relaxed.cif,-0.22419307,Cd3Pt,12.0,0.0
CrystalFlow-gen,formula_CdCu4O3_relaxed.cif,1.0007098,-0.1824997599653471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu0_part1/formula_CdCu4O3_relaxed.cif,-0.8234689,CdCu4O3,2.5,0.7071067811865476
CrystalFlow-gen,formula_Sr2CuSbO6_relaxed.cif,1.0025018,-0.3570213725024288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CuSbO6_relaxed.cif,-2.3235633,Sr2CuSbO6,3.2,1.9899748742132397
CrystalFlow-gen,formula_SrCa3Bi4_relaxed.cif,-0.000861872,-0.0389615613342066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa3Bi4_relaxed.cif,-0.8071954,SrCa3Bi4,6.4375,1.7666617531378213
CrystalFlow-gen,formula_Sr4Ti2SbTeO12_relaxed.cif,1.0005713,-4.338834227413294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Ti2SbTeO12_relaxed.cif,-2.8259556,Sr4Ti2SbTeO12,2.4,1.7435595774162693
CrystalFlow-gen,formula_Sr4AlAs5_relaxed.cif,1.0001715,-0.0761440525390959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4AlAs5_relaxed.cif,-0.9699887,Sr4AlAs5,3.0,1.8439088914585775
CrystalFlow-gen,formula_SrAl4Cu7_relaxed.cif,0.00069404393,-0.0267039131142557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrAl4Cu7_relaxed.cif,-0.24603291,SrAl4Cu7,8.5,1.2583057392117916
CrystalFlow-gen,formula_Sn3Bi2Rh7_relaxed.cif,-0.0001680255,-0.0260936414148036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn3Bi2Rh7_relaxed.cif,-0.28522,Sn3Bi2Rh7,6.666666666666667,0.8498365855987974
CrystalFlow-gen,formula_SrCrFeO4_relaxed.cif,0.9985608,-0.2395317004130967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCrFeO4_relaxed.cif,-2.2083945,SrCrFeO4,3.0714285714285716,1.279748061940637
CrystalFlow-gen,formula_SnTe7Rh8_relaxed.cif,0.00028394908,-0.9166932361683808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnTe7Rh8_relaxed.cif,-0.27608335,SnTe7Rh8,4.9375,0.9662265521087692
CrystalFlow-gen,formula_SmYPdRh_relaxed.cif,-0.00046221167,-7.041803087001805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmYPdRh_relaxed.cif,-0.82670593,SmYPdRh,8.0,0.0
CrystalFlow-gen,formula_Sr4NdTiCr2O12_relaxed.cif,0.9995209,-1.092895876817057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4NdTiCr2O12_relaxed.cif,-2.9687498,Sr4NdTiCr2O12,2.6,1.772004514666935
CrystalFlow-gen,formula_SnPt3_relaxed.cif,0.0002831295,-0.4530647029625209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnPt3_relaxed.cif,-0.20902483,SnPt3,10.0,0.0
CrystalFlow-gen,formula_Sr3Nb3InO13_relaxed.cif,0.9994658,-1.2552419566615296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Nb3InO13_relaxed.cif,-2.8680856,Sr3Nb3InO13,2.4,1.6852299546352718
CrystalFlow-gen,formula_Sr6LiIn2Ga3As8_relaxed.cif,0.96063197,-0.1850123530201989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr6LiIn2Ga3As8_relaxed.cif,-0.8164923,Sr6LiIn2Ga3As8,3.55,1.4654350889752845
CrystalFlow-gen,formula_SrCa2NbCoIr2SO12_relaxed.cif,0.0002686605,-0.0800735153510062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa2NbCoIr2SO12_relaxed.cif,-2.278217,SrCa2NbCoIr2SO12,2.5,1.5329709716755893
CrystalFlow-gen,formula_SnAu2_relaxed.cif,0.0008143708,-0.0169445293512179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnAu2_relaxed.cif,-0.114810586,SnAu2,8.0,0.0
CrystalFlow-gen,formula_Sr2CaFeSeO8_relaxed.cif,0.99721324,-1.798749565846421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaFeSeO8_relaxed.cif,-2.316094,Sr2CaFeSeO8,2.4615384615384617,1.9460170216420793
CrystalFlow-gen,formula_Sr2MgGeO6_relaxed.cif,0.9992088,-2.2737404888635563e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2MgGeO6_relaxed.cif,-2.626983,Sr2MgGeO6,4.8,3.919183588453085
CrystalFlow-gen,formula_Sr4Ti2NbO9_relaxed.cif,0.99955845,-0.1462346712336762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Ti2NbO9_relaxed.cif,-3.1701453,Sr4Ti2NbO9,2.8125,1.775484088917724
CrystalFlow-gen,formula_Sr2Ca2Tl3In_relaxed.cif,-0.0023781657,-0.3790910542170317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ca2Tl3In_relaxed.cif,-0.3770246,Sr2Ca2Tl3In,9.625,0.8569568250501305
CrystalFlow-gen,formula_Sr2Co3(SnS4)3_relaxed.cif,0.0030294582,-0.0473187133476823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Co3(SnS4)3_relaxed.cif,-1.0150417,Sr2Co3(SnS4)3,2.45,1.3219304066402287
CrystalFlow-gen,formula_SmHo_relaxed.cif,-0.0005756542,-0.3115659396750468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmHo_relaxed.cif,0.022207007,SmHo,12.0,0.0
CrystalFlow-gen,formula_Sr2LiNbO6_relaxed.cif,1.0013989,-0.6416443797504404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LiNbO6_relaxed.cif,-2.8524117,Sr2LiNbO6,3.0,1.5491933384829668
CrystalFlow-gen,formula_SrI2_relaxed.cif,1.0021956,-0.3201347914710686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrI2_relaxed.cif,-1.7108886,SrI2,4.333333333333333,1.5986105077709065
CrystalFlow-gen,formula_Sr2RhSeO6_relaxed.cif,0.96109486,-0.1856386020357425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2RhSeO6_relaxed.cif,-2.0321999,Sr2RhSeO6,2.4,1.9595917942265424
CrystalFlow-gen,formula_Sr2MnO4_relaxed.cif,0.99735856,-0.2804734903363056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2MnO4_relaxed.cif,-2.1042938,Sr2MnO4,2.5714285714285716,1.5452362609131383
CrystalFlow-gen,formula_SmV3(BiO5)2_relaxed.cif,1.0003331,-0.2255462953862881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmV3(BiO5)2_relaxed.cif,-2.453672,SmV3(BiO5)2,2.375,1.4086784586980805
CrystalFlow-gen,formula_Sr5Zn2Cd3Ge2_relaxed.cif,-0.0008659102,-0.840929752258215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Zn2Cd3Ge2_relaxed.cif,-0.4187884,Sr5Zn2Cd3Ge2,4.75,2.1262251370288454
CrystalFlow-gen,formula_SnP2_relaxed.cif,0.0025350824,-6.116367560127472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnP2_relaxed.cif,0.11756331,SnP2,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Sr4BeFe2Os2N2O9_relaxed.cif,-0.00068719685,-0.0447670147159598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4BeFe2Os2N2O9_relaxed.cif,-2.0317924,Sr4BeFe2Os2N2O9,2.35,1.5898113095584645
CrystalFlow-gen,formula_SrCa2MnFeSb2O13_relaxed.cif,1.0000577,-0.2245788475449797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa2MnFeSb2O13_relaxed.cif,-2.054656,SrCa2MnFeSb2O13,2.6,1.8275666882497068
CrystalFlow-gen,formula_Sr3ZrO6_relaxed.cif,0.9991828,-0.1049186384849839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3ZrO6_relaxed.cif,-2.9771183,Sr3ZrO6,2.55,1.745709025009609
CrystalFlow-gen,formula_Sr2ZnO2_relaxed.cif,-0.0010187849,-0.95907423019813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2ZnO2_relaxed.cif,-2.3998032,Sr2ZnO2,3.2,1.8330302779823358
CrystalFlow-gen,formula_SrFe2SiS4_relaxed.cif,0.0025105625,-0.0565945496208003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrFe2SiS4_relaxed.cif,-1.1714565,SrFe2SiS4,3.125,1.4947825928876748
CrystalFlow-gen,formula_Sn(BO2)3_relaxed.cif,1.0003512,-1.7510008712275769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn(BO2)3_relaxed.cif,-2.5840392,Sn(BO2)3,2.1,0.8306623862918074
CrystalFlow-gen,formula_Sr2Ti2Zn5_relaxed.cif,-0.0013121478,-0.8728355531059342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ti2Zn5_relaxed.cif,-0.18113017,Sr2Ti2Zn5,4.777777777777778,1.3562839573037448
CrystalFlow-gen,formula_Sr2LiTi3(SiO6)2_relaxed.cif,0.9990504,-0.1587568727163886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LiTi3(SiO6)2_relaxed.cif,-3.262939,Sr2LiTi3(SiO6)2,2.4,1.562049935181331
CrystalFlow-gen,formula_Sn3Pt_relaxed.cif,0.00080339983,-0.0539524199652357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn3Pt_relaxed.cif,-0.3673718,Sn3Pt,3.5,1.8027756377319946
CrystalFlow-gen,formula_SrLi8Rh2IO8_relaxed.cif,1.0047011,-0.052424035663458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLi8Rh2IO8_relaxed.cif,-1.8418568,SrLi8Rh2IO8,3.55,1.0712142642814275
CrystalFlow-gen,formula_SrGe4_relaxed.cif,-0.00031868368,-6.231062433985018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrGe4_relaxed.cif,-0.24016686,SrGe4,7.2,5.418486873657627
CrystalFlow-gen,formula_SmLu2Zn_relaxed.cif,-0.00039449707,-3.79157330859444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmLu2Zn_relaxed.cif,-0.15802713,SmLu2Zn,5.0,2.23606797749979
CrystalFlow-gen,formula_SrCdBiMoO6_relaxed.cif,0.99931085,-0.1452509288513755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCdBiMoO6_relaxed.cif,-2.085535,SrCdBiMoO6,1.7,1.268857754044952
CrystalFlow-gen,formula_Sr4Ta2VRhO12_relaxed.cif,0.9999049,-1.1369032365227196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Ta2VRhO12_relaxed.cif,-2.9403398,Sr4Ta2VRhO12,2.75,1.894069692487581
CrystalFlow-gen,formula_SmLuO3_relaxed.cif,1.000053,-0.7268631056730344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmLuO3_relaxed.cif,-3.9507558,SmLuO3,4.8,0.9797958971132712
CrystalFlow-gen,formula_Sr2Ni3Ge5_relaxed.cif,-0.00026120245,-0.566820943009737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ni3Ge5_relaxed.cif,-0.45135775,Sr2Ni3Ge5,5.6,2.973213749463701
CrystalFlow-gen,formula_Sr3As2O5_relaxed.cif,0.999089,-0.1995491458222987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3As2O5_relaxed.cif,-2.3576937,Sr3As2O5,2.1,1.2206555615733703
CrystalFlow-gen,formula_SrHgPCl_relaxed.cif,0.0025715195,-0.2969333069503796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHgPCl_relaxed.cif,-1.3051881,SrHgPCl,3.0,0.0
CrystalFlow-gen,formula_Sr2CuBiO6_relaxed.cif,-0.00019131601,-0.089316667242473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CuBiO6_relaxed.cif,-1.8538258,Sr2CuBiO6,2.4,1.624807680927192
CrystalFlow-gen,formula_SrRh_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrRh_relaxed.cif,,SrRh,,
CrystalFlow-gen,formula_SnTe7Au4_relaxed.cif,0.0006246343,-0.0715736894223016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnTe7Au4_relaxed.cif,-0.33960372,SnTe7Au4,3.3333333333333335,1.4337208778404378
CrystalFlow-gen,formula_Sr2Pr2Fe2CuO7_relaxed.cif,0.9998238,-0.1856654059247323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Pr2Fe2CuO7_relaxed.cif,-2.5193164,Sr2Pr2Fe2CuO7,2.7857142857142856,1.3720980508784675
CrystalFlow-gen,formula_Sr3InO4_relaxed.cif,0.9988742,-8.687127974335075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3InO4_relaxed.cif,-2.7689395,Sr3InO4,4.0,2.1213203435596424
CrystalFlow-gen,formula_Sr2Gd4Te7I_relaxed.cif,1.0003937,-0.0434756283200158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Gd4Te7I_relaxed.cif,-1.7849457,Sr2Gd4Te7I,4.285714285714286,1.2205719636167902
CrystalFlow-gen,formula_SrClO4_relaxed.cif,0.99995995,-0.8295576269113251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrClO4_relaxed.cif,-1.567564,SrClO4,1.75,1.1636866703140785
CrystalFlow-gen,formula_SrCl_relaxed.cif,1.0003667,-1.082929078874119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCl_relaxed.cif,-2.284084,SrCl,6.0,0.0
CrystalFlow-gen,formula_Sr3CaCr3GaO12_relaxed.cif,0.99854946,-0.2184553699770161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3CaCr3GaO12_relaxed.cif,-2.5238862,Sr3CaCr3GaO12,2.55,1.774119499921017
CrystalFlow-gen,formula_Sr2PbAu_relaxed.cif,-0.001200676,-0.3096186277754613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2PbAu_relaxed.cif,-0.66593266,Sr2PbAu,4.5,1.5
CrystalFlow-gen,formula_Sr2YbIn_relaxed.cif,-0.0011153072,-0.3447039965871662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2YbIn_relaxed.cif,-0.2713389,Sr2YbIn,8.0,0.0
CrystalFlow-gen,formula_SmTe2Cl_relaxed.cif,0.99657047,-0.6663569317482415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTe2Cl_relaxed.cif,-1.7023568,SmTe2Cl,1.5,0.5
CrystalFlow-gen,formula_SrHg3_relaxed.cif,-0.0017916337,-0.4289289979362516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHg3_relaxed.cif,-0.38497657,SrHg3,12.0,0.0
CrystalFlow-gen,formula_SnSb_relaxed.cif,0.0007144958,-8.767817665506484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnSb_relaxed.cif,0.064679965,SnSb,6.0,0.0
CrystalFlow-gen,formula_Sr3V4ZnO12_relaxed.cif,0.9999869,-0.7880881448682066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3V4ZnO12_relaxed.cif,-2.6917353,Sr3V4ZnO12,2.7,1.6155494421403513
CrystalFlow-gen,formula_Sn3(BIr3)2_relaxed.cif,0.00059400126,-0.7988292684745801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn3(BIr3)2_relaxed.cif,-0.26293176,Sn3(BIr3)2,2.727272727272727,1.8136306675690912
CrystalFlow-gen,formula_SmH5Ru2_relaxed.cif,-0.001482226,-0.0895204536861258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmH5Ru2_relaxed.cif,-0.39458042,SmH5Ru2,3.0,1.5811388300841898
CrystalFlow-gen,formula_Sr2As5Pd4I_relaxed.cif,0.0025082007,-0.0540787639890869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2As5Pd4I_relaxed.cif,-0.68830884,Sr2As5Pd4I,3.6666666666666665,1.649915822768611
CrystalFlow-gen,formula_Sr4InFeHgO9_relaxed.cif,0.00024635345,-5.15963246583939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4InFeHgO9_relaxed.cif,-2.2907836,Sr4InFeHgO9,3.5625,2.524102563288584
CrystalFlow-gen,formula_Sr2PmCd_relaxed.cif,-0.0020118728,-0.0683912052587185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2PmCd_relaxed.cif,-0.09857253,Sr2PmCd,3.0,1.8708286933869707
CrystalFlow-gen,formula_Sr2Mn2BiO9_relaxed.cif,0.9978665,-0.0632823284433896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Mn2BiO9_relaxed.cif,-1.9251505,Sr2Mn2BiO9,2.642857142857143,2.021567385440701
CrystalFlow-gen,formula_Sr2LaFeO6_relaxed.cif,-0.00020133331,-0.1110759538910089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LaFeO6_relaxed.cif,-2.621317,Sr2LaFeO6,3.7,2.570992026436488
CrystalFlow-gen,formula_Sr5Ca5(GaGe2)2_relaxed.cif,-0.0008981228,-0.0083153312300838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Ca5(GaGe2)2_relaxed.cif,-0.5156182,Sr5Ca5(GaGe2)2,3.125,1.7633419974582356
CrystalFlow-gen,formula_Sr4Y2TaAuO12_relaxed.cif,0.99986553,-0.926424771069194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Y2TaAuO12_relaxed.cif,-2.9684267,Sr4Y2TaAuO12,2.4,1.6552945357246849
CrystalFlow-gen,formula_SnGe(BiTe2)2_relaxed.cif,0.1765753,-1.3606308964029603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnGe(BiTe2)2_relaxed.cif,-0.21381669,SnGe(BiTe2)2,6.0,0.0
CrystalFlow-gen,formula_SrCr2(SnO6)2_relaxed.cif,0.99801695,-0.6888023733827391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCr2(SnO6)2_relaxed.cif,-1.7743345,SrCr2(SnO6)2,1.9411764705882353,1.4741134218990197
CrystalFlow-gen,formula_Sr3Nb3FeO12_relaxed.cif,0.99842846,-1.3720110166947326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Nb3FeO12_relaxed.cif,-2.4408262,Sr3Nb3FeO12,1.9473684210526316,1.0989796325169001
CrystalFlow-gen,formula_SrCe2O5_relaxed.cif,0.9972892,-0.6042700151788928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCe2O5_relaxed.cif,-3.6470068,SrCe2O5,3.5,1.3228756555322954
CrystalFlow-gen,formula_SmTmCd2_relaxed.cif,-0.00046428666,-0.0170817233786913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTmCd2_relaxed.cif,-0.25748554,SmTmCd2,12.0,0.0
CrystalFlow-gen,formula_Sr3Eu3(SiO6)2_relaxed.cif,-0.00097572803,-0.0307265374840074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Eu3(SiO6)2_relaxed.cif,-3.2724502,Sr3Eu3(SiO6)2,2.65,1.8241436346954698
CrystalFlow-gen,formula_SrHI_relaxed.cif,0.9983257,-0.5307291848087292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHI_relaxed.cif,-1.3235309,SrHI,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_SmNi4Sn_relaxed.cif,-3.0383468e-05,-1.3235318436113823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmNi4Sn_relaxed.cif,-0.34895986,SmNi4Sn,5.583333333333333,1.2555432644432805
CrystalFlow-gen,formula_Sr2AgBr4_relaxed.cif,0.9998169,-1.9859401673038688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2AgBr4_relaxed.cif,-1.7974393,Sr2AgBr4,4.142857142857143,1.7261494247992248
CrystalFlow-gen,formula_Sn2Ge3Se5_relaxed.cif,-0.00038695335,-0.4663387322866884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2Ge3Se5_relaxed.cif,-0.33199266,Sn2Ge3Se5,3.0,0.0
CrystalFlow-gen,formula_SrCuSnTe2_relaxed.cif,1.0002369,-0.4073352102128917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCuSnTe2_relaxed.cif,-0.85562325,SrCuSnTe2,3.0,2.0976176963403033
CrystalFlow-gen,formula_Sr4WO6_relaxed.cif,0.9980265,-0.0566283924706838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4WO6_relaxed.cif,-2.7546775,Sr4WO6,3.272727272727273,2.04898684901539
CrystalFlow-gen,formula_SrCaNdNb3(RuO6)2_relaxed.cif,0.22923654,-0.8124158261285188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaNdNb3(RuO6)2_relaxed.cif,-2.7095938,SrCaNdNb3(RuO6)2,2.35,1.1521718621802912
CrystalFlow-gen,formula_Sr2(CuO)3_relaxed.cif,4.5455992e-05,-4.24471631098883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2(CuO)3_relaxed.cif,-1.6003034,Sr2(CuO)3,2.75,1.6393596310755
CrystalFlow-gen,formula_Sr2Ca2Mn2CoMoO12_relaxed.cif,0.9969394,-0.3765011122976948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ca2Mn2CoMoO12_relaxed.cif,-2.3410983,Sr2Ca2Mn2CoMoO12,2.55,1.4654350889752845
CrystalFlow-gen,formula_Sr5Li3(TiN2)4_relaxed.cif,1.00024,-0.0175816844721573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Li3(TiN2)4_relaxed.cif,-1.2634048,Sr5Li3(TiN2)4,2.5,0.6708203932499369
CrystalFlow-gen,formula_Sr3La2Nb3O10_relaxed.cif,0.00034933165,-1.3653282454021205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3La2Nb3O10_relaxed.cif,-3.024354,Sr3La2Nb3O10,2.8333333333333335,1.4624940645653535
CrystalFlow-gen,formula_SrCa2_relaxed.cif,-0.0020724311,-7.542352482890814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa2_relaxed.cif,0.1076414,SrCa2,12.0,0.0
CrystalFlow-gen,formula_Sr2CaRhO5_relaxed.cif,-0.0030352771,-5.07699218852523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaRhO5_relaxed.cif,-2.5549119,Sr2CaRhO5,3.111111111111111,2.3778816176702997
CrystalFlow-gen,formula_SmGePd2_relaxed.cif,0.0003788732,-9.607109747430709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGePd2_relaxed.cif,-0.8284346,SmGePd2,5.75,2.947456530637899
CrystalFlow-gen,formula_Sr4Eu(BiO4)3_relaxed.cif,0.0012271702,-0.0811348216400183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Eu(BiO4)3_relaxed.cif,-2.333024,Sr4Eu(BiO4)3,2.75,1.699264546796643
CrystalFlow-gen,formula_Sr2Mg2SiCl_relaxed.cif,0.0017426684,-1.963632246580336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Mg2SiCl_relaxed.cif,-0.900352,Sr2Mg2SiCl,3.3333333333333335,1.7950549357115013
CrystalFlow-gen,formula_Sr4TbCe2O9_relaxed.cif,0.99819064,-0.5236114190322643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4TbCe2O9_relaxed.cif,-3.468998,Sr4TbCe2O9,3.4375,1.27322179921646
CrystalFlow-gen,formula_Sr(GeRh)2_relaxed.cif,0.0004958734,-1.497804579425457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr(GeRh)2_relaxed.cif,-0.7275207,Sr(GeRh)2,6.4,4.800000000000001
CrystalFlow-gen,formula_SrHg_relaxed.cif,-0.0015054159,-7.060411479978896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHg_relaxed.cif,-0.5308163,SrHg,8.0,0.0
CrystalFlow-gen,formula_SmGePd_relaxed.cif,0.00024230778,-0.039062896391168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGePd_relaxed.cif,-0.8910438,SmGePd,4.5,2.9297326385411577
CrystalFlow-gen,formula_SrHoRh3_relaxed.cif,-0.0010224208,-0.009617521087033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHoRh3_relaxed.cif,-0.5544808,SrHoRh3,5.2,1.6
CrystalFlow-gen,formula_Sr2OF2_relaxed.cif,0.99886525,-0.4310954904718708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2OF2_relaxed.cif,-3.810955,Sr2OF2,4.4,1.0198039027185568
CrystalFlow-gen,formula_Sr4V2FeO13_relaxed.cif,0.9968616,-0.6762476938228448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4V2FeO13_relaxed.cif,-2.436276,Sr4V2FeO13,2.55,2.1788758569500923
CrystalFlow-gen,formula_SrMoO3_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMoO3_relaxed.cif,,SrMoO3,,
CrystalFlow-gen,formula_Sr5(CuO4)3_relaxed.cif,0.0023475513,-0.0521798667253564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5(CuO4)3_relaxed.cif,-1.8631759,Sr5(CuO4)3,2.7,1.8193405398660252
CrystalFlow-gen,formula_Sr3Ga2(BIr)5_relaxed.cif,-0.0007718876,-0.124863950174155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Ga2(BIr)5_relaxed.cif,-0.5123484,Sr3Ga2(BIr)5,2.933333333333333,2.619584360585133
CrystalFlow-gen,formula_Sr4CaY3O12_relaxed.cif,1.0002701,-0.1627163548401689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4CaY3O12_relaxed.cif,-2.9015577,Sr4CaY3O12,2.6,1.2409673645990857
CrystalFlow-gen,formula_Sr3Li3SnC2O11_relaxed.cif,0.99651766,-0.8256116783753512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Li3SnC2O11_relaxed.cif,-2.430082,Sr3Li3SnC2O11,2.1,1.1789826122551597
CrystalFlow-gen,formula_Sr2Ru3(SeO4)3_relaxed.cif,0.0016561672,-0.1065925081189949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ru3(SeO4)3_relaxed.cif,-1.6817249,Sr2Ru3(SeO4)3,1.95,1.1169153951844337
CrystalFlow-gen,formula_SrAl3_relaxed.cif,-0.00073132664,-0.2998743779083185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrAl3_relaxed.cif,-0.2734813,SrAl3,6.5,0.8660254037844386
CrystalFlow-gen,formula_SmIn3Ge4_relaxed.cif,-0.00011411682,-1.053272007093481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmIn3Ge4_relaxed.cif,-0.1772619,SmIn3Ge4,3.875,2.0879116360612584
CrystalFlow-gen,formula_Sr4Cr3WO12_relaxed.cif,0.998364,-1.1798129900219347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Cr3WO12_relaxed.cif,-2.4700255,Sr4Cr3WO12,3.25,2.118372016431486
CrystalFlow-gen,formula_Sr3HgN2_relaxed.cif,-0.0020665117,-0.4421205926382344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3HgN2_relaxed.cif,-0.6512152,Sr3HgN2,1.8333333333333333,1.21335164821342
CrystalFlow-gen,formula_Sr3Hf8O9_relaxed.cif,-0.00053042173,-1.2981717753062647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Hf8O9_relaxed.cif,-2.612495,Sr3Hf8O9,3.2,1.2884098726725124
CrystalFlow-gen,formula_Sr2Mn3O7_relaxed.cif,0.99551857,-0.0693733423015938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Mn3O7_relaxed.cif,-2.351557,Sr2Mn3O7,2.9166666666666665,1.1873172373979173
CrystalFlow-gen,formula_Sr(Si3Pd2)2_relaxed.cif,0.0011402778,-0.0970080660907381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr(Si3Pd2)2_relaxed.cif,-0.52821505,Sr(Si3Pd2)2,6.0,1.8090680674665818
CrystalFlow-gen,formula_Sr2Al2FeO7_relaxed.cif,0.005333964,-3.167820284828002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Al2FeO7_relaxed.cif,-2.5316918,Sr2Al2FeO7,3.0,1.8708286933869707
CrystalFlow-gen,formula_Sr3PrNbNiO10_relaxed.cif,0.9995705,-1.853345657007256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3PrNbNiO10_relaxed.cif,-2.4903996,Sr3PrNbNiO10,2.5625,1.9354828209002528
CrystalFlow-gen,formula_SrCa4Bi(PO6)2_relaxed.cif,0.9995669,-0.1667962542798191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa4Bi(PO6)2_relaxed.cif,-2.9330668,SrCa4Bi(PO6)2,2.5,1.5968719422671311
CrystalFlow-gen,formula_SrCaI4_relaxed.cif,1.0018616,-0.1711773382040136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaI4_relaxed.cif,-1.6148713,SrCaI4,3.8333333333333335,1.5723301886761005
CrystalFlow-gen,formula_SmH(SeBr)2_relaxed.cif,0.9970145,-3.581613318133434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmH(SeBr)2_relaxed.cif,-1.2484864,SmH(SeBr)2,2.6666666666666665,1.699673171197595
CrystalFlow-gen,formula_Sr3Cu(SeO4)2_relaxed.cif,1.0010655,-0.6110562143924099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Cu(SeO4)2_relaxed.cif,-2.2555783,Sr3Cu(SeO4)2,2.2857142857142856,1.749635530559413
CrystalFlow-gen,formula_Sr7O9F2_relaxed.cif,0.9992788,-0.034345307151585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr7O9F2_relaxed.cif,-2.7895317,Sr7O9F2,4.111111111111111,1.7603310575283178
CrystalFlow-gen,formula_Sn3MoO3F5_relaxed.cif,0.99973726,-0.7349536395240502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn3MoO3F5_relaxed.cif,-2.3127422,Sn3MoO3F5,2.75,1.3616778865306827
CrystalFlow-gen,formula_SrCa2Zr2TiMnO12_relaxed.cif,0.99926853,-0.1579800536091318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa2Zr2TiMnO12_relaxed.cif,-3.0214791,SrCa2Zr2TiMnO12,2.210526315789474,1.5754346891679754
CrystalFlow-gen,formula_Sr6UGaSn9_relaxed.cif,-6.80089e-05,-0.5267140787829853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr6UGaSn9_relaxed.cif,-0.52126557,Sr6UGaSn9,4.647058823529412,1.2338927625531195
CrystalFlow-gen,formula_Sr6Os2RuO11_relaxed.cif,-0.00013582781,-0.077532968106945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr6Os2RuO11_relaxed.cif,-2.33413,Sr6Os2RuO11,2.6,1.7435595774162693
CrystalFlow-gen,formula_SrCaAg_relaxed.cif,-0.0009358078,-7.341407266355892e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaAg_relaxed.cif,-0.27865574,SrCaAg,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Sr4FeCl2O7_relaxed.cif,0.9975631,-0.175362703038639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4FeCl2O7_relaxed.cif,-2.243108,Sr4FeCl2O7,2.5,1.4015297764534702
CrystalFlow-gen,formula_Sr(HO)3_relaxed.cif,0.99846554,-0.2136375025318098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr(HO)3_relaxed.cif,-1.8282363,Sr(HO)3,2.0,2.2038926600773587
CrystalFlow-gen,formula_Sr3Sb7_relaxed.cif,0.00038142502,-0.0481692104114512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Sb7_relaxed.cif,-0.6827719,Sr3Sb7,3.6,2.4779023386727737
CrystalFlow-gen,formula_Sr2PbWO6_relaxed.cif,0.9987109,-0.4288014753712286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2PbWO6_relaxed.cif,-2.482817,Sr2PbWO6,1.8,1.2489995996796799
CrystalFlow-gen,formula_SrEuVCrO6_relaxed.cif,-0.00042790174,-1.1079513195018695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrEuVCrO6_relaxed.cif,-2.9181182,SrEuVCrO6,3.6,2.0099751242241783
CrystalFlow-gen,formula_Sn2WSe6_relaxed.cif,0.9970293,-3.787644510878837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2WSe6_relaxed.cif,-0.59748995,Sn2WSe6,3.111111111111111,1.7284832429004495
CrystalFlow-gen,formula_Sr2AgRhO5_relaxed.cif,-0.0012834407,-1.569268394694591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2AgRhO5_relaxed.cif,-1.9107573,Sr2AgRhO5,3.3333333333333335,2.211083193570267
CrystalFlow-gen,formula_SnRu2Pt_relaxed.cif,-0.00068199635,-6.129754794860474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnRu2Pt_relaxed.cif,-0.007843643,SnRu2Pt,12.0,0.0
CrystalFlow-gen,formula_Sr2TlF6_relaxed.cif,0.9983722,-7.3638478964566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2TlF6_relaxed.cif,-3.5873978,Sr2TlF6,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_SmU(Si3Os)3_relaxed.cif,0.00022740662,-0.0713490572884803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmU(Si3Os)3_relaxed.cif,-0.46413383,SmU(Si3Os)3,4.642857142857143,1.34202101628971
CrystalFlow-gen,formula_SnSO4_relaxed.cif,1.0002139,-1.513196467613996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnSO4_relaxed.cif,-1.587131,SnSO4,1.5833333333333333,0.8620067027323834
CrystalFlow-gen,formula_Sn4Te3Pt7_relaxed.cif,0.0005681254,-4.72750297806207e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn4Te3Pt7_relaxed.cif,-0.4456126,Sn4Te3Pt7,5.571428571428571,1.1157499537009508
CrystalFlow-gen,formula_Sn2Ge2Te5_relaxed.cif,0.0048810877,-1.132834873725277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2Ge2Te5_relaxed.cif,-0.40720606,Sn2Ge2Te5,3.111111111111111,1.0999438818457405
CrystalFlow-gen,formula_SmRh2_relaxed.cif,-0.0016868263,-6.921289852588338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmRh2_relaxed.cif,-0.65400994,SmRh2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_SrEu_relaxed.cif,-0.002475109,-6.82182717240683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrEu_relaxed.cif,-0.048854664,SrEu,8.0,0.0
CrystalFlow-gen,formula_Sr2Ca4NdCrMoO11_relaxed.cif,0.9979578,-0.360161180880658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ca4NdCrMoO11_relaxed.cif,-2.932995,Sr2Ca4NdCrMoO11,3.15,1.3518505834595773
CrystalFlow-gen,formula_Sr4Ta2VZnO12_relaxed.cif,0.99865735,-1.1756949059179185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Ta2VZnO12_relaxed.cif,-3.2115855,Sr4Ta2VZnO12,3.1,1.7578395831246945
CrystalFlow-gen,formula_Sr2LaNdCr4O12_relaxed.cif,0.99927056,-1.8891063622171584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LaNdCr4O12_relaxed.cif,-2.6457016,Sr2LaNdCr4O12,2.45,1.5960889699512368
CrystalFlow-gen,formula_SrCdAu2_relaxed.cif,0.00020138174,-7.439649259291231e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCdAu2_relaxed.cif,-0.58792067,SrCdAu2,6.5,0.8660254037844386
CrystalFlow-gen,formula_SrEu3CuO8_relaxed.cif,-0.0033700168,-0.0428027094014577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrEu3CuO8_relaxed.cif,-2.414723,SrEu3CuO8,2.6923076923076925,1.5384615384615385
CrystalFlow-gen,formula_Sr7Ga2MoN8_relaxed.cif,1.001349,-0.2115453271100988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr7Ga2MoN8_relaxed.cif,-0.92511153,Sr7Ga2MoN8,2.5555555555555554,1.2570787221094177
CrystalFlow-gen,formula_Sr2Tm2TiCrCoCuO12_relaxed.cif,0.99879324,-0.1287090135241584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Tm2TiCrCoCuO12_relaxed.cif,-2.6880229,Sr2Tm2TiCrCoCuO12,2.6,1.7146428199482249
CrystalFlow-gen,formula_SrSe_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrSe_relaxed.cif,,SrSe,,
CrystalFlow-gen,formula_Sr2VRhO5_relaxed.cif,0.9987482,-0.0510825186756689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2VRhO5_relaxed.cif,-2.3531842,Sr2VRhO5,2.5555555555555554,1.5713484026367723
CrystalFlow-gen,formula_SmGa2Fe15C_relaxed.cif,-0.0003048405,-0.0165371838703522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGa2Fe15C_relaxed.cif,-0.023397088,SmGa2Fe15C,5.526315789473684,3.330377267275026
CrystalFlow-gen,formula_SrMg_relaxed.cif,-0.0022413135,-0.0086578383437268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMg_relaxed.cif,-0.09364376,SrMg,4.166666666666667,1.0671873729054748
CrystalFlow-gen,formula_SrLi2CN3_relaxed.cif,1.0000154,-0.0942795279236904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLi2CN3_relaxed.cif,-0.7987678,SrLi2CN3,2.2142857142857144,1.2058530725810093
CrystalFlow-gen,formula_SmSbTe2_relaxed.cif,-0.0005550422,-0.6462317652088289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmSbTe2_relaxed.cif,-1.0942532,SmSbTe2,3.25,1.6393596310755
CrystalFlow-gen,formula_SmYRu2_relaxed.cif,-0.00043995306,-8.750515563355038e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmYRu2_relaxed.cif,-0.26575676,SmYRu2,8.0,0.0
CrystalFlow-gen,formula_Sr2Ca3SmTaSbO12_relaxed.cif,0.9995252,-0.7419401794844992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ca3SmTaSbO12_relaxed.cif,-3.074661,Sr2Ca3SmTaSbO12,2.4,1.624807680927192
CrystalFlow-gen,formula_SrMg2GaGe_relaxed.cif,-0.00057505816,-8.958971906537585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMg2GaGe_relaxed.cif,-0.39799583,SrMg2GaGe,6.0,3.03315017762062
CrystalFlow-gen,formula_SrGd3B3O7_relaxed.cif,1.0005203,-1.0828019503429496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrGd3B3O7_relaxed.cif,-3.0163696,SrGd3B3O7,2.2857142857142856,1.0301575072754254
CrystalFlow-gen,formula_Sr2Ca8In7Cu_relaxed.cif,-0.0020527244,-1.0647444698755786e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ca8In7Cu_relaxed.cif,-0.3729601,Sr2Ca8In7Cu,4.722222222222222,2.9402485827553866
CrystalFlow-gen,formula_SrGaRhPb2_relaxed.cif,-4.399568e-06,-0.0925739924413029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrGaRhPb2_relaxed.cif,-0.41956967,SrGaRhPb2,5.2,5.5641710972974225
CrystalFlow-gen,formula_Sr3Al5Cu4_relaxed.cif,0.00031468645,-0.8628463848491807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Al5Cu4_relaxed.cif,-0.27156135,Sr3Al5Cu4,5.333333333333333,1.9293061504650375
CrystalFlow-gen,formula_Sn5Ge_relaxed.cif,0.00035874546,-1.865781560497063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn5Ge_relaxed.cif,0.09149054,Sn5Ge,5.833333333333333,2.852873794770615
CrystalFlow-gen,formula_SrCd3_relaxed.cif,-0.0030560493,-0.224097325220627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCd3_relaxed.cif,-0.3047838,SrCd3,8.0,0.0
CrystalFlow-gen,formula_Sr2CaCu5O6_relaxed.cif,0.0020728968,-0.969370756593728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaCu5O6_relaxed.cif,-1.6808642,Sr2CaCu5O6,2.7142857142857144,1.385051387833237
CrystalFlow-gen,formula_Sr2Sm2S5_relaxed.cif,0.9994997,-0.6684047115980076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Sm2S5_relaxed.cif,-2.3184924,Sr2Sm2S5,3.0,1.632993161855452
CrystalFlow-gen,formula_Sr3CoSbAsO12_relaxed.cif,0.99851954,-1.066494684785407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3CoSbAsO12_relaxed.cif,-2.0143824,Sr3CoSbAsO12,2.0,1.3743685418725535
CrystalFlow-gen,formula_Sr6HgSb6Au7_relaxed.cif,-1.5359372e-05,-0.0058575653489645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr6HgSb6Au7_relaxed.cif,-0.78774273,Sr6HgSb6Au7,4.95,2.3764469276632285
CrystalFlow-gen,formula_Sn2O3_relaxed.cif,0.99935865,-0.5248837307952788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2O3_relaxed.cif,-1.5743793,Sn2O3,2.65,1.1079259903080168
CrystalFlow-gen,formula_Sn4P5S4O7_relaxed.cif,0.998657,-0.2637326285381604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn4P5S4O7_relaxed.cif,-1.3546934,Sn4P5S4O7,1.3,0.5567764362830021
CrystalFlow-gen,formula_SrCa2Ti2Nb2GeO12_relaxed.cif,0.21210334,-2.508852517890186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa2Ti2Nb2GeO12_relaxed.cif,-3.0880167,SrCa2Ti2Nb2GeO12,2.55,1.3219304066402284
CrystalFlow-gen,formula_Sr2CeSN_relaxed.cif,-0.0022811145,-0.0497709614053952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CeSN_relaxed.cif,-1.3105102,Sr2CeSN,3.0,2.0976176963403033
CrystalFlow-gen,formula_SrCo5O8_relaxed.cif,0.9984541,-0.0879279084666087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCo5O8_relaxed.cif,-1.3734382,SrCo5O8,3.357142857142857,1.3420210162897097
CrystalFlow-gen,formula_SrAl4Ge2O11_relaxed.cif,1.0000386,-0.4471746518353749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrAl4Ge2O11_relaxed.cif,-2.9462984,SrAl4Ge2O11,2.7777777777777777,0.8534606386520676
CrystalFlow-gen,formula_SrLaCeReO6_relaxed.cif,0.0012158938,-0.831423887281462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLaCeReO6_relaxed.cif,-3.1383364,SrLaCeReO6,3.0,2.449489742783178
CrystalFlow-gen,formula_Sr4Fe3OsWO11_relaxed.cif,0.9973314,-0.0756189018966843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Fe3OsWO11_relaxed.cif,-2.093292,Sr4Fe3OsWO11,3.0,1.5811388300841898
CrystalFlow-gen,formula_SmZnIn_relaxed.cif,-0.000647746,-1.9208042429566723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmZnIn_relaxed.cif,-0.41553032,SmZnIn,6.0,4.242640687119285
CrystalFlow-gen,formula_SmMgS2_relaxed.cif,-0.00026251748,-1.0753224307255725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmMgS2_relaxed.cif,-1.9848326,SmMgS2,6.0,0.0
CrystalFlow-gen,formula_Sr4W3N8_relaxed.cif,-0.00092790276,-0.0660284481177696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4W3N8_relaxed.cif,-1.0727038,Sr4W3N8,2.7333333333333334,1.6110727964792761
CrystalFlow-gen,formula_Sr2GaP2_relaxed.cif,0.99936163,-1.710530682564016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2GaP2_relaxed.cif,-0.98576,Sr2GaP2,2.8,1.8330302779823358
CrystalFlow-gen,formula_SrLa4Co2O11_relaxed.cif,0.9982461,-0.4944100818192889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLa4Co2O11_relaxed.cif,-2.7844403,SrLa4Co2O11,2.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_Sr3AgSnGeSe8_relaxed.cif,0.9998208,-0.04660510269601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3AgSnGeSe8_relaxed.cif,-1.1959369,Sr3AgSnGeSe8,2.857142857142857,1.958758457257441
CrystalFlow-gen,formula_Sr2CaPbO8_relaxed.cif,0.99864626,-0.4154551089121797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaPbO8_relaxed.cif,-1.9518625,Sr2CaPbO8,2.9166666666666665,2.099933861392359
CrystalFlow-gen,formula_SrMg2Rh_relaxed.cif,-0.00080304965,-9.194156692131929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMg2Rh_relaxed.cif,-0.34055388,SrMg2Rh,4.0,2.449489742783178
CrystalFlow-gen,formula_Sr4HfCrO12_relaxed.cif,0.9968082,-0.6626389462288245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4HfCrO12_relaxed.cif,-2.4393764,Sr4HfCrO12,2.4444444444444446,2.0336672464136805
CrystalFlow-gen,formula_Sr5ZrTiNbO12_relaxed.cif,0.9994488,-4.510281320200482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5ZrTiNbO12_relaxed.cif,-3.3247237,Sr5ZrTiNbO12,2.45,1.7741194999210173
CrystalFlow-gen,formula_SmZn4Ni_relaxed.cif,-0.00087242573,-7.253806996619862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmZn4Ni_relaxed.cif,-0.3441186,SmZn4Ni,7.0,1.0
CrystalFlow-gen,formula_SmHo6O11_relaxed.cif,0.9996842,-0.2728002509844617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmHo6O11_relaxed.cif,-3.8363507,SmHo6O11,4.166666666666667,1.0137937550497031
CrystalFlow-gen,formula_Sr2NdRuO6_relaxed.cif,0.91338694,-1.9598834928164819e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2NdRuO6_relaxed.cif,-2.7664704,Sr2NdRuO6,3.0,2.449489742783178
CrystalFlow-gen,formula_Sr5Li2Sn5_relaxed.cif,0.0007757656,-0.0254092830060606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Li2Sn5_relaxed.cif,-0.6044559,Sr5Li2Sn5,4.666666666666667,2.1343747458109497
CrystalFlow-gen,formula_Sr3Fe2O7_relaxed.cif,0.99940264,-1.227106325934698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Fe2O7_relaxed.cif,-2.3226442,Sr3Fe2O7,2.5833333333333335,1.7539637649874324
CrystalFlow-gen,formula_SrHf7Sb11_relaxed.cif,-0.001089707,-0.5135419971104743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHf7Sb11_relaxed.cif,-0.4851404,SrHf7Sb11,6.157894736842105,1.842856989474905
CrystalFlow-gen,formula_Sr3ZrBr5_relaxed.cif,0.9996935,-0.0218197155080054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3ZrBr5_relaxed.cif,-1.5142568,Sr3ZrBr5,3.8333333333333335,1.4624940645653537
CrystalFlow-gen,formula_SnRuS2_relaxed.cif,-0.0011498332,-1.497420569734613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnRuS2_relaxed.cif,-0.7670573,SnRuS2,3.0,0.0
CrystalFlow-gen,formula_Sr2CaNdIn2CuGe2O11_relaxed.cif,1.0011137,-0.1176752571454809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaNdIn2CuGe2O11_relaxed.cif,-2.4204755,Sr2CaNdIn2CuGe2O11,2.25,1.1779218989389746
CrystalFlow-gen,formula_SrCaLa2Br9_relaxed.cif,0.9994482,-0.1858523950515418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaLa2Br9_relaxed.cif,-2.2589111,SrCaLa2Br9,3.5384615384615383,1.5499570522776833
CrystalFlow-gen,formula_SmGe2BRu2_relaxed.cif,-0.00032754242,-0.2160156879006739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGe2BRu2_relaxed.cif,-0.54881185,SmGe2BRu2,4.5,3.452052529534663
CrystalFlow-gen,formula_Sn(PtN)2_relaxed.cif,-0.0013086386,-0.0949433917029439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn(PtN)2_relaxed.cif,0.20295268,Sn(PtN)2,2.8,0.39999999999999997
CrystalFlow-gen,formula_Sr2Si2IBr2_relaxed.cif,0.99997115,-0.1899120009172222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Si2IBr2_relaxed.cif,-0.8533615,Sr2Si2IBr2,2.4285714285714284,2.258769757263128
CrystalFlow-gen,formula_Sr4H3CO8_relaxed.cif,0.99864256,-3.104388092052308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4H3CO8_relaxed.cif,-2.4584398,Sr4H3CO8,3.125,2.595067436503337
CrystalFlow-gen,formula_Sr3Li3U2AlO9_relaxed.cif,0.9989872,-0.0742800307791062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Li3U2AlO9_relaxed.cif,-2.9342167,Sr3Li3U2AlO9,2.888888888888889,1.048220125784067
CrystalFlow-gen,formula_Sr3Ga11Ir2_relaxed.cif,-0.0008901283,-0.0178310985110448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Ga11Ir2_relaxed.cif,-0.5088862,Sr3Ga11Ir2,5.0625,2.1350863565673404
CrystalFlow-gen,formula_SmYScCu3_relaxed.cif,0.00067166984,-6.8091748767008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmYScCu3_relaxed.cif,-0.2206,SmYScCu3,5.166666666666667,2.3392781412696997
CrystalFlow-gen,formula_SrLa2Pd3O7_relaxed.cif,0.009273276,-0.0444892336204852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLa2Pd3O7_relaxed.cif,-2.3257954,SrLa2Pd3O7,2.5384615384615383,1.2162606385262997
CrystalFlow-gen,formula_SrAlZn2SO3_relaxed.cif,1.0008732,-2.6629504029715934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrAlZn2SO3_relaxed.cif,-2.2950845,SrAlZn2SO3,2.25,0.82915619758885
CrystalFlow-gen,formula_Sr2Mg3Si3N8_relaxed.cif,1.0008328,-0.2366255377221844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Mg3Si3N8_relaxed.cif,-0.9218135,Sr2Mg3Si3N8,2.625,1.165922381636102
CrystalFlow-gen,formula_Sr3FeP3O11_relaxed.cif,0.99934816,-0.1893521975733805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3FeP3O11_relaxed.cif,-2.892459,Sr3FeP3O11,2.0,1.6666666666666667
CrystalFlow-gen,formula_Sr9Si(PO)4_relaxed.cif,0.9999149,-0.3010435688032662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr9Si(PO)4_relaxed.cif,-1.8725761,Sr9Si(PO)4,2.2222222222222223,1.511274500970605
CrystalFlow-gen,formula_Sr2NdTiO6_relaxed.cif,0.99961555,-0.6285015203969703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2NdTiO6_relaxed.cif,-3.2131205,Sr2NdTiO6,2.45,1.5960889699512368
CrystalFlow-gen,formula_Sr3Li2Ga7_relaxed.cif,-0.002093047,-0.0306966810731648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Li2Ga7_relaxed.cif,-0.4320294,Sr3Li2Ga7,5.75,1.3616778865306827
CrystalFlow-gen,formula_Sr3Ho2Ti3O12_relaxed.cif,1.0004423,-0.7565286373671364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Ho2Ti3O12_relaxed.cif,-3.5574756,Sr3Ho2Ti3O12,2.5,1.8027756377319946
CrystalFlow-gen,formula_Sr4TmTi3O12_relaxed.cif,1.0013512,-1.189913251131374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4TmTi3O12_relaxed.cif,-3.528523,Sr4TmTi3O12,2.7,2.0024984394500787
CrystalFlow-gen,formula_SrCdF3_relaxed.cif,0.9996424,-3.824320568044368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCdF3_relaxed.cif,-3.2605553,SrCdF3,4.0,1.0954451150103321
CrystalFlow-gen,formula_Sr2AgOs_relaxed.cif,-0.0015716292,-5.309148169328814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2AgOs_relaxed.cif,0.27834928,Sr2AgOs,4.5,1.5
CrystalFlow-gen,formula_Sr3LaMn4O12_relaxed.cif,0.9982964,-0.1505451515806578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3LaMn4O12_relaxed.cif,-2.5059774,Sr3LaMn4O12,2.75,1.894069692487581
CrystalFlow-gen,formula_Sr2YNbO6_relaxed.cif,1.0004905,-1.3017074451387007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2YNbO6_relaxed.cif,-3.3134258,Sr2YNbO6,2.1,1.374772708486752
CrystalFlow-gen,formula_Sr2CeFe2O9_relaxed.cif,-0.015651222,-2.3507792231938502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CeFe2O9_relaxed.cif,-2.3484368,Sr2CeFe2O9,2.4285714285714284,1.953542047311049
CrystalFlow-gen,formula_Sr2CaCu3SeO5_relaxed.cif,0.0054695196,-0.4940735445090667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaCu3SeO5_relaxed.cif,-1.9932158,Sr2CaCu3SeO5,2.5,1.6583123951777
CrystalFlow-gen,formula_Sr4Li2HoHf2O11_relaxed.cif,0.9990077,-0.4755626961267902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Li2HoHf2O11_relaxed.cif,-3.262351,Sr4Li2HoHf2O11,3.05,1.5321553446044562
CrystalFlow-gen,formula_SnS2_relaxed.cif,0.9984238,-1.6413275555864473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnS2_relaxed.cif,-0.78938746,SnS2,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_Sr5(Cd2Bi)2_relaxed.cif,-0.0015465505,-0.7004584566119045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5(Cd2Bi)2_relaxed.cif,-0.54625845,Sr5(Cd2Bi)2,5.545454545454546,3.6770451665739423
CrystalFlow-gen,formula_SrEuO3_relaxed.cif,-0.0017986782,-0.2799871155591172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrEuO3_relaxed.cif,-2.7428415,SrEuO3,3.1,1.5132745950421556
CrystalFlow-gen,formula_Sr3CaMgBi_relaxed.cif,0.99866104,-0.0425182733143297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3CaMgBi_relaxed.cif,-0.4074993,Sr3CaMgBi,5.333333333333333,1.247219128924647
CrystalFlow-gen,formula_Sr2Au_relaxed.cif,-0.0013298839,-0.0099133970448524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Au_relaxed.cif,-0.57049793,Sr2Au,4.666666666666667,3.1446603773522015
CrystalFlow-gen,formula_Sr2LuMn2O9_relaxed.cif,1.0017228,-0.1292536260339751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LuMn2O9_relaxed.cif,-2.3509355,Sr2LuMn2O9,2.2857142857142856,1.7083229633001997
CrystalFlow-gen,formula_SrLa2ScTa3O12_relaxed.cif,0.9988338,-0.4174947744646359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLa2ScTa3O12_relaxed.cif,-3.5693555,SrLa2ScTa3O12,2.3157894736842106,1.2999041089714178
CrystalFlow-gen,formula_Sr4Cr3O11_relaxed.cif,0.9994339,-0.1318697682740079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Cr3O11_relaxed.cif,-2.6012044,Sr4Cr3O11,2.4444444444444446,1.9782770905294285
CrystalFlow-gen,formula_SmPb_relaxed.cif,-0.001232136,-0.3086740382516518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmPb_relaxed.cif,-0.5067277,SmPb,12.0,0.0
CrystalFlow-gen,formula_Sr2Zr2(NO)3_relaxed.cif,1.0008777,-0.3084152805938888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Zr2(NO)3_relaxed.cif,-2.2827497,Sr2Zr2(NO)3,2.45,1.3592277219068185
CrystalFlow-gen,formula_SmLuFe9Re2_relaxed.cif,-0.0013712682,-0.0389351680080958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmLuFe9Re2_relaxed.cif,-0.031801194,SmLuFe9Re2,6.461538461538462,2.619905594757908
CrystalFlow-gen,formula_Sr4ReGe2O11_relaxed.cif,0.998423,-0.147528814264578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4ReGe2O11_relaxed.cif,-2.6185946,Sr4ReGe2O11,2.1666666666666665,1.3017082793177757
CrystalFlow-gen,formula_Sr2Sn3Au_relaxed.cif,0.0006697513,-0.0438709502894855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Sn3Au_relaxed.cif,-0.65144116,Sr2Sn3Au,5.0,2.8284271247461903
CrystalFlow-gen,formula_Sr7GaC3N4O5_relaxed.cif,1.000582,-0.8609566352454205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr7GaC3N4O5_relaxed.cif,-1.6648312,Sr7GaC3N4O5,2.3,1.345362404707371
CrystalFlow-gen,formula_SrCeAu2_relaxed.cif,-0.0004355982,-6.132423272068313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCeAu2_relaxed.cif,-0.67546284,SrCeAu2,8.0,0.0
CrystalFlow-gen,formula_Sr4MnNbO9_relaxed.cif,0.9992366,-0.7919085816906485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4MnNbO9_relaxed.cif,-2.9357038,Sr4MnNbO9,2.8,2.0066555924389884
CrystalFlow-gen,formula_Sn2BrN_relaxed.cif,0.99349046,-1.7691822205635703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2BrN_relaxed.cif,0.118017554,Sn2BrN,5.0,4.123105625617661
CrystalFlow-gen,formula_Sr3Th4Ga3Sn8_relaxed.cif,0.0007147491,-0.2366894237655782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Th4Ga3Sn8_relaxed.cif,-0.5617479,Sr3Th4Ga3Sn8,4.222222222222222,1.9594657876164887
CrystalFlow-gen,formula_SmFe17C_relaxed.cif,-0.00082918257,-9.98653043860219e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmFe17C_relaxed.cif,0.056880876,SmFe17C,4.631578947368421,2.639986569259885
CrystalFlow-gen,formula_SmTi3Cr2O12_relaxed.cif,1.0002112,-0.9387657641739384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTi3Cr2O12_relaxed.cif,-2.9037185,SmTi3Cr2O12,2.2222222222222223,1.3966450099973926
CrystalFlow-gen,formula_SrCrO3_relaxed.cif,0.002510611,-11.233630699147332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCrO3_relaxed.cif,-2.5272892,SrCrO3,4.8,3.919183588453085
CrystalFlow-gen,formula_Sn2SbTe10I_relaxed.cif,0.98338854,-0.3816264501709018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2SbTe10I_relaxed.cif,-0.31433946,Sn2SbTe10I,2.5714285714285716,0.7284313590846836
CrystalFlow-gen,formula_SmYCd2_relaxed.cif,-0.00093417615,-6.83343671605713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmYCd2_relaxed.cif,-0.33704045,SmYCd2,8.0,0.0
CrystalFlow-gen,formula_Sr2CdSn_relaxed.cif,-0.0007725209,-7.279406857517713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CdSn_relaxed.cif,-0.54938275,Sr2CdSn,8.0,0.0
CrystalFlow-gen,formula_Sr3In3BiAu5_relaxed.cif,0.00032689795,-0.2763375735979019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3In3BiAu5_relaxed.cif,-0.5771902,Sr3In3BiAu5,4.333333333333333,1.3123346456686351
CrystalFlow-gen,formula_SrMgAu2_relaxed.cif,-0.0012014359,-0.0498348776511205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMgAu2_relaxed.cif,-0.68645155,SrMgAu2,5.5,1.5
CrystalFlow-gen,formula_Sr2Si3_relaxed.cif,-0.00035422668,-0.9132594520617656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Si3_relaxed.cif,-0.40862417,Sr2Si3,4.4,1.3564659966250536
CrystalFlow-gen,formula_SrLi2Mn3O8_relaxed.cif,0.00037220493,-0.1944246804280708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLi2Mn3O8_relaxed.cif,-2.0586033,SrLi2Mn3O8,2.857142857142857,1.0594569267279519
CrystalFlow-gen,formula_Sr2La2NdCu2O11_relaxed.cif,0.0061602443,-0.7620450999772963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2La2NdCu2O11_relaxed.cif,-2.4784567,Sr2La2NdCu2O11,2.2222222222222223,1.6850834320114558
CrystalFlow-gen,formula_SmZnAu2_relaxed.cif,-0.00033794343,-6.110102107886714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmZnAu2_relaxed.cif,-0.6668793,SmZnAu2,5.0,2.1213203435596424
CrystalFlow-gen,formula_SmTa2VO8_relaxed.cif,1.0003849,-0.3579415086452075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTa2VO8_relaxed.cif,-3.2241156,SmTa2VO8,2.75,1.689427911059441
CrystalFlow-gen,formula_SrCaTaNbO6_relaxed.cif,0.9995043,-0.1984286255090949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaTaNbO6_relaxed.cif,-3.162655,SrCaTaNbO6,2.5,1.7748239349298849
CrystalFlow-gen,formula_Sr2LaIr3O13_relaxed.cif,-0.0035529993,-0.0796149444088768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LaIr3O13_relaxed.cif,-1.9409286,Sr2LaIr3O13,2.210526315789474,1.7038330585514363
CrystalFlow-gen,formula_SnN3_relaxed.cif,0.99781597,-2.453174515607148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnN3_relaxed.cif,0.20645702,SnN3,2.0,1.0
CrystalFlow-gen,formula_SmPF2_relaxed.cif,1.0000259,-8.22105606055845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmPF2_relaxed.cif,-2.9888165,SmPF2,3.0,1.224744871391589
CrystalFlow-gen,formula_SmIn_relaxed.cif,0.00041333213,-0.1445283060970091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmIn_relaxed.cif,-0.43398416,SmIn,7.25,1.713913650100261
CrystalFlow-gen,formula_Sr2CoSnO6_relaxed.cif,0.99829125,-0.4249004703576879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CoSnO6_relaxed.cif,-2.0808516,Sr2CoSnO6,2.2,1.32664991614216
CrystalFlow-gen,formula_SrCa2CoMoO5_relaxed.cif,0.9983343,-0.2133023798484248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa2CoMoO5_relaxed.cif,-2.414993,SrCa2CoMoO5,2.9,1.3
CrystalFlow-gen,formula_Sr2CeMg_relaxed.cif,-0.00047427416,-0.0394683665721714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CeMg_relaxed.cif,0.25433683,Sr2CeMg,12.0,0.0
CrystalFlow-gen,formula_Sr3Ta2Ti2O13_relaxed.cif,1.0002162,-0.6907609171509707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Ta2Ti2O13_relaxed.cif,-3.2477462,Sr3Ta2Ti2O13,3.1,1.8138357147217055
CrystalFlow-gen,formula_Sr2LuNbO6_relaxed.cif,1.0003836,-0.7070317279440897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LuNbO6_relaxed.cif,-3.3896263,Sr2LuNbO6,2.65,1.5256146302392357
CrystalFlow-gen,formula_SrCaMn3(NiO4)3_relaxed.cif,0.9966061,-0.0433305409537172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaMn3(NiO4)3_relaxed.cif,-1.6615272,SrCaMn3(NiO4)3,2.85,1.2757350822173075
CrystalFlow-gen,formula_SrAs_relaxed.cif,-0.0014039204,-4.205962090998589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrAs_relaxed.cif,-0.913676,SrAs,10.0,0.0
CrystalFlow-gen,formula_SrLa2Bi3(SbPd)2_relaxed.cif,-1.4908612e-05,-0.0983890144488347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLa2Bi3(SbPd)2_relaxed.cif,-0.8425746,SrLa2Bi3(SbPd)2,5.1,1.57797338380595
CrystalFlow-gen,formula_Sr3Sb3O13_relaxed.cif,0.9989977,-0.3007441698943268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Sb3O13_relaxed.cif,-2.0684807,Sr3Sb3O13,2.526315789473684,1.9020327367992265
CrystalFlow-gen,formula_Sr3LaV2Cr2CoO11_relaxed.cif,0.9986391,-0.0899076712982134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3LaV2Cr2CoO11_relaxed.cif,-2.636083,Sr3LaV2Cr2CoO11,3.1,1.5459624833740306
CrystalFlow-gen,formula_SrCe2(CuSn5)2_relaxed.cif,0.0006081946,-0.7737727255945738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCe2(CuSn5)2_relaxed.cif,-0.3193568,SrCe2(CuSn5)2,6.066666666666666,3.3954217541991585
CrystalFlow-gen,formula_SmYInRu_relaxed.cif,-0.00030185282,-7.308007640476135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmYInRu_relaxed.cif,-0.27155632,SmYInRu,8.0,0.0
CrystalFlow-gen,formula_Sr7H3CN7_relaxed.cif,1.0003793,-0.0738211675059678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr7H3CN7_relaxed.cif,-0.83680356,Sr7H3CN7,2.7222222222222223,1.789026909789402
CrystalFlow-gen,formula_Sn5Ir3_relaxed.cif,0.0016036779,-0.0907676225764105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn5Ir3_relaxed.cif,-0.26196328,Sn5Ir3,4.75,1.479019945774904
CrystalFlow-gen,formula_SmFeO3_relaxed.cif,0.0016231202,-1.069014956112837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmFeO3_relaxed.cif,-2.7323632,SmFeO3,3.2,1.9390719429665315
CrystalFlow-gen,formula_Sr2H3Pd2O7_relaxed.cif,0.9977249,-0.1381229870965611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2H3Pd2O7_relaxed.cif,-1.7441348,Sr2H3Pd2O7,2.357142857142857,1.9126325484279834
CrystalFlow-gen,formula_SmHfPd2_relaxed.cif,-0.0009206161,-0.6743904033554615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmHfPd2_relaxed.cif,-0.78132045,SmHfPd2,6.5,0.8660254037844386
CrystalFlow-gen,formula_Sr2ThFe2AgSe8_relaxed.cif,0.9979116,-0.2316844668130249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2ThFe2AgSe8_relaxed.cif,-1.2717779,Sr2ThFe2AgSe8,3.357142857142857,2.091040166900635
CrystalFlow-gen,formula_Sr2SmWO6_relaxed.cif,0.9998194,-2.424023448218076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2SmWO6_relaxed.cif,-3.0819108,Sr2SmWO6,2.8,2.227105745132009
CrystalFlow-gen,formula_SrHfBe2O3_relaxed.cif,1.0028353,-0.4279228007957012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHfBe2O3_relaxed.cif,-2.4372163,SrHfBe2O3,2.7142857142857144,1.4846149779161804
CrystalFlow-gen,formula_Sr3CdO3_relaxed.cif,0.999207,-0.6267599866969595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3CdO3_relaxed.cif,-2.5320547,Sr3CdO3,3.4285714285714284,1.178030178747903
CrystalFlow-gen,formula_SmN_relaxed.cif,-0.0005309321,-1.4873026474048254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmN_relaxed.cif,-1.591006,SmN,6.0,0.0
CrystalFlow-gen,formula_Sr2TlCr2NiO8_relaxed.cif,0.99689627,-0.6417328082036368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2TlCr2NiO8_relaxed.cif,-2.0612485,Sr2TlCr2NiO8,3.357142857142857,1.5859716650838942
CrystalFlow-gen,formula_SnBi3Pd2_relaxed.cif,0.00065607205,-0.0152077448874877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnBi3Pd2_relaxed.cif,-0.30640334,SnBi3Pd2,4.25,1.7380544678845176
CrystalFlow-gen,formula_Sr2La2NbCu2O7_relaxed.cif,-0.0010153279,-6.583439471613981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2La2NbCu2O7_relaxed.cif,-2.4729095,Sr2La2NbCu2O7,2.9285714285714284,1.486332289048915
CrystalFlow-gen,formula_Sr3Ca3Ce2O12_relaxed.cif,0.9985118,-0.2129739968200995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Ca3Ce2O12_relaxed.cif,-2.9242425,Sr3Ca3Ce2O12,3.5,1.5968719422671311
CrystalFlow-gen,formula_SmTmSn2_relaxed.cif,0.00044561177,-5.860445220028883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTmSn2_relaxed.cif,-0.7197114,SmTmSn2,6.5,0.8660254037844386
CrystalFlow-gen,formula_Sr2CoMoO6_relaxed.cif,0.99893606,-0.77686625444007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CoMoO6_relaxed.cif,-2.4106903,Sr2CoMoO6,2.3,1.345362404707371
CrystalFlow-gen,formula_Sr6Sb5_relaxed.cif,1.0037004,-0.0378093451564782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr6Sb5_relaxed.cif,-1.1043009,Sr6Sb5,5.7272727272727275,2.2193737483152187
CrystalFlow-gen,formula_Sr10Pr3Be(TlIn2)2_relaxed.cif,-0.0010892525,-0.0235917817251128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr10Pr3Be(TlIn2)2_relaxed.cif,-0.2435016,Sr10Pr3Be(TlIn2)2,4.0,2.32379000772445
CrystalFlow-gen,formula_SrCa_relaxed.cif,-0.0023974702,-7.75051897100347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa_relaxed.cif,-0.12890635,SrCa,8.0,0.0
CrystalFlow-gen,formula_Sr2HoHg_relaxed.cif,-0.00032973662,-5.226099292605223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2HoHg_relaxed.cif,-0.27394882,Sr2HoHg,2.0,0.0
CrystalFlow-gen,formula_SnGeH2(IO4)2_relaxed.cif,0.99980116,-0.3153404650158865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnGeH2(IO4)2_relaxed.cif,-1.3414941,SnGeH2(IO4)2,1.7857142857142858,1.0809104250301114
CrystalFlow-gen,formula_Sr2LaCu4(SO2)3_relaxed.cif,0.003000278,-8.714049528159766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LaCu4(SO2)3_relaxed.cif,-1.5756563,Sr2LaCu4(SO2)3,2.25,1.0897247358851685
CrystalFlow-gen,formula_SrMgCoCu3O8_relaxed.cif,0.00024991482,-1.6127532942166485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMgCoCu3O8_relaxed.cif,-1.5391775,SrMgCoCu3O8,3.2142857142857144,1.5202711895566259
CrystalFlow-gen,formula_SnGe2Se5_relaxed.cif,0.9998025,-0.3390249569175605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnGe2Se5_relaxed.cif,-0.24248527,SnGe2Se5,2.25,0.9682458365518543
CrystalFlow-gen,formula_SrCa5(Nb2N5)2_relaxed.cif,0.99936914,-0.236958061053383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa5(Nb2N5)2_relaxed.cif,-1.313245,SrCa5(Nb2N5)2,2.6,1.2806248474865698
CrystalFlow-gen,formula_Sr3LiScCu2O5_relaxed.cif,1.000029,-1.0972935147915528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3LiScCu2O5_relaxed.cif,-2.3939307,Sr3LiScCu2O5,2.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_Sr2TbTaO6_relaxed.cif,0.99882686,-1.5602647691211071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2TbTaO6_relaxed.cif,-3.4329746,Sr2TbTaO6,2.1,1.374772708486752
CrystalFlow-gen,formula_Sr4Tc3Ge2N11_relaxed.cif,0.9992446,-0.0617163913874905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Tc3Ge2N11_relaxed.cif,-0.6842301,Sr4Tc3Ge2N11,2.65,1.8781639970992945
CrystalFlow-gen,formula_SrCdAg5Sb5Te2_relaxed.cif,0.0003924407,-0.0390301108750653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCdAg5Sb5Te2_relaxed.cif,-0.34353286,SrCdAg5Sb5Te2,4.428571428571429,1.2936264483053455
CrystalFlow-gen,formula_Sr4CaSmBiMoO12_relaxed.cif,0.9994316,-1.057904531534557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4CaSmBiMoO12_relaxed.cif,-2.728819,Sr4CaSmBiMoO12,2.55,1.627114009527298
CrystalFlow-gen,formula_Sr3TlCuPb3O10_relaxed.cif,0.9984505,-8.236088270016115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3TlCuPb3O10_relaxed.cif,-1.7445077,Sr3TlCuPb3O10,3.0,1.4142135623730951
CrystalFlow-gen,formula_Sn2PdSe2I_relaxed.cif,0.99948204,-0.0328051584031587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2PdSe2I_relaxed.cif,-0.5744945,Sn2PdSe2I,2.8333333333333335,1.2133516482134197
CrystalFlow-gen,formula_SmSb2Pd_relaxed.cif,-0.00041235238,-1.294140856624592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmSb2Pd_relaxed.cif,-0.50682974,SmSb2Pd,12.0,0.0
CrystalFlow-gen,formula_Sr2CaNi2O7_relaxed.cif,0.9980303,-0.1750720453153851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaNi2O7_relaxed.cif,-1.8268557,Sr2CaNi2O7,2.3333333333333335,1.5986105077709065
CrystalFlow-gen,formula_Sr2Hg3Cl7_relaxed.cif,1.0007536,-0.2552242650817542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Hg3Cl7_relaxed.cif,-1.834525,Sr2Hg3Cl7,2.8333333333333335,1.674979270186815
CrystalFlow-gen,formula_SrCuAu3_relaxed.cif,0.00079067796,-0.0475717614254251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCuAu3_relaxed.cif,-0.46577343,SrCuAu3,4.6,3.9293765408777004
CrystalFlow-gen,formula_SrMgGa_relaxed.cif,-0.0004065372,-2.134708752902271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMgGa_relaxed.cif,-0.2918033,SrMgGa,3.6666666666666665,2.211083193570267
CrystalFlow-gen,formula_Sn5(Te3Au2)3_relaxed.cif,0.0020692423,-7.159891000228014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn5(Te3Au2)3_relaxed.cif,-0.25884354,Sn5(Te3Au2)3,3.6,0.7999999999999999
CrystalFlow-gen,formula_SrCa2TiCr4O12_relaxed.cif,0.99934566,-0.1282091394202777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa2TiCr4O12_relaxed.cif,-2.6241782,SrCa2TiCr4O12,3.25,1.5451537140362444
CrystalFlow-gen,formula_SmVFe3SiC_relaxed.cif,-9.804964e-05,-0.1818321244506447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmVFe3SiC_relaxed.cif,-0.2550577,SmVFe3SiC,2.2857142857142856,1.1605769149479943
CrystalFlow-gen,formula_Sr3LaCu2O7_relaxed.cif,-0.0012016296,-2.4541552858185285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3LaCu2O7_relaxed.cif,-2.4398925,Sr3LaCu2O7,3.5384615384615383,2.2400338120863132
CrystalFlow-gen,formula_Sr2Fe2Cu2PbO7_relaxed.cif,0.00458169,-1.4264876190289002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Fe2Cu2PbO7_relaxed.cif,-1.768289,Sr2Fe2Cu2PbO7,3.0714285714285716,1.751092953161609
CrystalFlow-gen,formula_Sr4LiMo2O11_relaxed.cif,0.9979545,-0.8487806402380991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4LiMo2O11_relaxed.cif,-2.6966827,Sr4LiMo2O11,2.888888888888889,2.23330569358242
CrystalFlow-gen,formula_Sn3Sb2As4Pt3_relaxed.cif,0.00096817315,-0.4112073553754461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn3Sb2As4Pt3_relaxed.cif,-0.3542621,Sn3Sb2As4Pt3,3.9166666666666665,1.0374916331657278
CrystalFlow-gen,formula_SrCaMnInO6_relaxed.cif,0.9996321,-1.6895776531782394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaMnInO6_relaxed.cif,-2.3751705,SrCaMnInO6,3.0,1.9493588689617927
CrystalFlow-gen,formula_Sr2CaSn4O13_relaxed.cif,0.9989672,-1.0870460744621184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaSn4O13_relaxed.cif,-2.12452,Sr2CaSn4O13,2.65,1.49248115565993
CrystalFlow-gen,formula_SnSbSe2_relaxed.cif,0.0021841414,-0.8152022676264898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnSbSe2_relaxed.cif,-0.3699728,SnSbSe2,3.5,0.8660254037844386
CrystalFlow-gen,formula_Sr8Fe3N7O2_relaxed.cif,-0.00019298121,-0.0358176427036976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr8Fe3N7O2_relaxed.cif,-1.1423544,Sr8Fe3N7O2,2.45,1.1169153951844337
CrystalFlow-gen,formula_Sr2Ca3Fe3O10_relaxed.cif,0.9979303,-0.2100893945786673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ca3Fe3O10_relaxed.cif,-2.3973484,Sr2Ca3Fe3O10,2.6666666666666665,1.6666666666666667
CrystalFlow-gen,formula_SrSmBWO6_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrSmBWO6_relaxed.cif,,SrSmBWO6,,
CrystalFlow-gen,formula_SnAs3Pd_relaxed.cif,0.00024435297,-0.4496218310031465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnAs3Pd_relaxed.cif,-0.17482214,SnAs3Pd,4.6,1.7435595774162693
CrystalFlow-gen,formula_Sr2Mn2As3O11_relaxed.cif,0.99910474,-2.18538421800889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Mn2As3O11_relaxed.cif,-2.2694945,Sr2Mn2As3O11,2.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_Sr2BiC_relaxed.cif,-0.016173422,-0.0263861221314462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2BiC_relaxed.cif,-0.428869,Sr2BiC,3.4166666666666665,2.8710721961587025
CrystalFlow-gen,formula_Sn4SbTe5_relaxed.cif,0.0031563006,-0.5335120599118928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn4SbTe5_relaxed.cif,-0.72325516,Sn4SbTe5,3.6,1.2
CrystalFlow-gen,formula_SmTmRu2_relaxed.cif,-0.000776276,-8.898896024482054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTmRu2_relaxed.cif,-0.318487,SmTmRu2,8.0,0.0
CrystalFlow-gen,formula_SmOs_relaxed.cif,-0.005455017,-6.661741649955865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmOs_relaxed.cif,-0.17552179,SmOs,3.0,1.0801234497346435
CrystalFlow-gen,formula_Sr3Nd2Co2PbO12_relaxed.cif,0.9992353,-0.0808994578773316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Nd2Co2PbO12_relaxed.cif,-2.1938753,Sr3Nd2Co2PbO12,2.3,1.8193405398660252
CrystalFlow-gen,formula_Sr2TlCu4Br7O5_relaxed.cif,0.0017316118,-1.8852957901615663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2TlCu4Br7O5_relaxed.cif,-1.2205744,Sr2TlCu4Br7O5,1.631578947368421,0.7405919620773835
CrystalFlow-gen,formula_SmVO4_relaxed.cif,1.0008773,-0.9370485104114732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmVO4_relaxed.cif,-2.972534,SmVO4,1.75,1.0897247358851685
CrystalFlow-gen,formula_Sr3Er3As5O3_relaxed.cif,1.000175,-0.0497616005615275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Er3As5O3_relaxed.cif,-2.061086,Sr3Er3As5O3,1.8571428571428572,0.6388765649999398
CrystalFlow-gen,formula_Sr2Fe4O5F7_relaxed.cif,1.0004777,-0.1746207347481911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Fe4O5F7_relaxed.cif,-2.6135886,Sr2Fe4O5F7,2.611111111111111,1.6377114414426306
CrystalFlow-gen,formula_Sr7Tl2Cd3_relaxed.cif,-0.0037653744,-0.2134646618370891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr7Tl2Cd3_relaxed.cif,-0.31368846,Sr7Tl2Cd3,4.416666666666667,2.099933861392359
CrystalFlow-gen,formula_Sr2NdHoBi(RuO4)3_relaxed.cif,-0.00050308555,-0.0477151581516843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2NdHoBi(RuO4)3_relaxed.cif,-2.4214685,Sr2NdHoBi(RuO4)3,3.3,1.8193405398660252
CrystalFlow-gen,formula_SnSb2AuO4_relaxed.cif,0.00012764707,-1.5901999743131043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnSb2AuO4_relaxed.cif,-1.2787176,SnSb2AuO4,2.25,0.6614378277661477
CrystalFlow-gen,formula_SrBiO4_relaxed.cif,1.0006953,-6.95008848835676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrBiO4_relaxed.cif,-1.811489,SrBiO4,2.6666666666666665,2.0548046676563256
CrystalFlow-gen,formula_SnS2O2F7_relaxed.cif,1.0010419,-10.941728171114384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnS2O2F7_relaxed.cif,-2.1723402,SnS2O2F7,1.1666666666666667,0.37267799624996495
CrystalFlow-gen,formula_SmMgAu4_relaxed.cif,0.0012911223,-0.0618992109559039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmMgAu4_relaxed.cif,-0.680439,SmMgAu4,10.0,0.0
CrystalFlow-gen,formula_SrLa2FeO6_relaxed.cif,0.9974395,-0.0809563469839571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLa2FeO6_relaxed.cif,-2.9647517,SrLa2FeO6,2.8,2.08806130178211
CrystalFlow-gen,formula_SrCrO4_relaxed.cif,0.9991801,-0.9279866447049792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCrO4_relaxed.cif,-2.3807158,SrCrO4,2.1666666666666665,1.724013405464767
CrystalFlow-gen,formula_SrCu2SiIr_relaxed.cif,0.00040714443,-0.1303980409293091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCu2SiIr_relaxed.cif,-0.4166479,SrCu2SiIr,6.4,4.923413450036469
CrystalFlow-gen,formula_SmTm2V2Br2O7_relaxed.cif,0.99927545,-0.9306106506453758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTm2V2Br2O7_relaxed.cif,-2.8043687,SmTm2V2Br2O7,2.2857142857142856,1.2777531299998799
CrystalFlow-gen,formula_Sr5Ca3Bi2_relaxed.cif,-0.0031386837,-0.0916968299369723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Ca3Bi2_relaxed.cif,-0.49745256,Sr5Ca3Bi2,6.3,2.193171219946131
CrystalFlow-gen,formula_Sr2SmCu2O7_relaxed.cif,0.0008602813,-1.921067691381084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2SmCu2O7_relaxed.cif,-1.9737239,Sr2SmCu2O7,2.0833333333333335,1.7539637649874324
CrystalFlow-gen,formula_SmNiGe_relaxed.cif,-0.00036625937,-0.9056966496076728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmNiGe_relaxed.cif,-0.72345006,SmNiGe,5.0,2.0816659994661326
CrystalFlow-gen,formula_SrDyV(FeO4)2_relaxed.cif,0.9980601,-0.1536905752479574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrDyV(FeO4)2_relaxed.cif,-2.5927258,SrDyV(FeO4)2,2.3076923076923075,1.3234346564680963
CrystalFlow-gen,formula_Sr3La(BiO3)4_relaxed.cif,0.9952409,-2.476346599255742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3La(BiO3)4_relaxed.cif,-2.357644,Sr3La(BiO3)4,3.1,1.9209372712298545
CrystalFlow-gen,formula_Sr2HoWO6_relaxed.cif,0.9998319,-0.8802618330163233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2HoWO6_relaxed.cif,-3.0764697,Sr2HoWO6,2.55,1.6575584454250776
CrystalFlow-gen,formula_Sr3AlSiGe_relaxed.cif,-0.0004785657,-0.9686894845493104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3AlSiGe_relaxed.cif,-0.45452568,Sr3AlSiGe,3.6666666666666665,1.1055415967851334
CrystalFlow-gen,formula_SmYRh2_relaxed.cif,-0.0009788498,3.201493268026377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmYRh2_relaxed.cif,-0.80858064,SmYRh2,8.0,0.0
CrystalFlow-gen,formula_SrEuVO5_relaxed.cif,-0.0008386485,-0.6044192846225985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrEuVO5_relaxed.cif,-2.874708,SrEuVO5,2.875,2.2603926650031405
CrystalFlow-gen,formula_SrBiO3_relaxed.cif,0.9989445,-0.6727175237826492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrBiO3_relaxed.cif,-1.9576628,SrBiO3,2.5,1.5652475842498528
CrystalFlow-gen,formula_SrLi2Lu3Cr3O11_relaxed.cif,0.99868226,-1.0542567279020052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLi2Lu3Cr3O11_relaxed.cif,-3.0847461,SrLi2Lu3Cr3O11,3.75,1.1346805717910218
CrystalFlow-gen,formula_Sr2H5PdO6_relaxed.cif,0.99751365,-0.1913280400605494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2H5PdO6_relaxed.cif,-1.8435618,Sr2H5PdO6,1.8571428571428572,1.6842608746502283
CrystalFlow-gen,formula_Sr(SnO2)2_relaxed.cif,0.9996489,-0.2088284684348577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr(SnO2)2_relaxed.cif,-2.1919456,Sr(SnO2)2,2.9285714285714284,1.2226601977588347
CrystalFlow-gen,formula_SmGaPd_relaxed.cif,-0.00023441762,-0.0333853149108236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGaPd_relaxed.cif,-0.7907944,SmGaPd,4.833333333333333,2.823512391016236
CrystalFlow-gen,formula_Sr2GaBiO6_relaxed.cif,0.99989617,-0.0694279874763983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2GaBiO6_relaxed.cif,-2.3506668,Sr2GaBiO6,3.3,1.7916472867168916
CrystalFlow-gen,formula_SrCO2_relaxed.cif,0.9996582,-0.7910409006225311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCO2_relaxed.cif,-2.344509,SrCO2,2.5,2.0615528128088303
CrystalFlow-gen,formula_SrCa3In2_relaxed.cif,-0.0022497922,-0.0868452958676333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa3In2_relaxed.cif,-0.3485704,SrCa3In2,5.333333333333333,2.211083193570267
CrystalFlow-gen,formula_Sr2TaGa2Ge_relaxed.cif,-0.00032649934,-0.4510435792296119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2TaGa2Ge_relaxed.cif,-0.4143085,Sr2TaGa2Ge,5.666666666666667,0.4714045207910317
CrystalFlow-gen,formula_SrCd2Pd_relaxed.cif,-0.0006738156,-0.0421255078552128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCd2Pd_relaxed.cif,-0.47322658,SrCd2Pd,3.0,0.7071067811865476
CrystalFlow-gen,formula_SmGaSi_relaxed.cif,0.00013586879,-1.4258091119786284e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGaSi_relaxed.cif,-0.66556454,SmGaSi,6.0,4.242640687119285
CrystalFlow-gen,formula_SrGeAs2(PPd)2_relaxed.cif,0.00012669712,-0.0577016478927865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrGeAs2(PPd)2_relaxed.cif,-0.54942805,SrGeAs2(PPd)2,3.625,2.341874249399399
CrystalFlow-gen,formula_SrCa2CoN4_relaxed.cif,-0.00032652915,-0.4210359203454726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa2CoN4_relaxed.cif,-0.7544136,SrCa2CoN4,2.5,1.6583123951777
CrystalFlow-gen,formula_Sr5Cl12_relaxed.cif,1.0023931,-0.5651946381434126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Cl12_relaxed.cif,-2.6400735,Sr5Cl12,3.235294117647059,1.436065366556906
CrystalFlow-gen,formula_SmSnAu_relaxed.cif,0.00064084306,-0.0443806319830579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmSnAu_relaxed.cif,-0.80497515,SmSnAu,5.666666666666667,1.247219128924647
CrystalFlow-gen,formula_SrCl2_relaxed.cif,0.99990356,-1.52522194168657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCl2_relaxed.cif,-2.8626165,SrCl2,4.0,1.4142135623730951
CrystalFlow-gen,formula_SnBi2Mo2Au_relaxed.cif,0.00021280348,-2.5703455560160595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnBi2Mo2Au_relaxed.cif,0.18533748,SnBi2Mo2Au,5.666666666666667,2.3570226039551585
CrystalFlow-gen,formula_SrMgRh_relaxed.cif,-0.0010920614,-1.4311856611985314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMgRh_relaxed.cif,-0.381302,SrMgRh,6.0,2.8284271247461903
CrystalFlow-gen,formula_SmHg_relaxed.cif,-0.0017763972,-5.8932769685004086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmHg_relaxed.cif,-0.44018495,SmHg,8.0,0.0
CrystalFlow-gen,formula_SrCaLuIn_relaxed.cif,-0.0016002283,-0.5834340041236398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaLuIn_relaxed.cif,-0.049777627,SrCaLuIn,12.0,0.0
CrystalFlow-gen,formula_SmLu10Co3Sb2_relaxed.cif,-0.0002606772,-0.6649975567333222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmLu10Co3Sb2_relaxed.cif,-0.4672232,SmLu10Co3Sb2,2.875,1.6909686573085854
CrystalFlow-gen,formula_Sr4C3N7_relaxed.cif,1.0003892,-0.2908795974116061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4C3N7_relaxed.cif,-0.85716105,Sr4C3N7,2.0714285714285716,1.4863322890489155
CrystalFlow-gen,formula_SrCa(GePb)2_relaxed.cif,-0.0014048927,-0.1480720372572006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa(GePb)2_relaxed.cif,-0.4508557,SrCa(GePb)2,4.333333333333333,2.1343747458109497
CrystalFlow-gen,formula_Sr3V5O12_relaxed.cif,0.99873185,-0.5860283835055207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3V5O12_relaxed.cif,-2.4871485,Sr3V5O12,3.0,1.6733200530681511
CrystalFlow-gen,formula_SrInF4_relaxed.cif,0.0011135153,-10.974271253194557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrInF4_relaxed.cif,-3.377592,SrInF4,3.6666666666666665,1.699673171197595
CrystalFlow-gen,formula_Sr3Sn3S8_relaxed.cif,0.99957025,-0.4528727210107493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Sn3S8_relaxed.cif,-1.4659268,Sr3Sn3S8,2.4285714285714284,1.7612611437054218
CrystalFlow-gen,formula_Sr3ZnIn3SnO10_relaxed.cif,0.9988053,-7.238710023545844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3ZnIn3SnO10_relaxed.cif,-1.9196137,Sr3ZnIn3SnO10,2.7222222222222223,1.9092044752710648
CrystalFlow-gen,formula_SmTmAg2_relaxed.cif,-2.2225082e-05,-7.24041335567634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTmAg2_relaxed.cif,-0.3166299,SmTmAg2,8.0,0.0
CrystalFlow-gen,formula_SnGe(As3H2)3_relaxed.cif,0.9979837,-0.0453145332831352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnGe(As3H2)3_relaxed.cif,-0.037752107,SnGe(As3H2)3,2.3529411764705883,1.2806788857104259
CrystalFlow-gen,formula_SmFe9(CoB)5_relaxed.cif,-0.0012759902,-0.4280444831706886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmFe9(CoB)5_relaxed.cif,-0.19154873,SmFe9(CoB)5,3.1,2.5079872407968904
CrystalFlow-gen,formula_SrIn2Cu_relaxed.cif,-0.00091065094,-0.0963764934429911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrIn2Cu_relaxed.cif,-0.28960842,SrIn2Cu,5.625,2.7810744326608736
CrystalFlow-gen,formula_Sr2V3Sn2O13_relaxed.cif,0.99977934,-1.011043071175496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2V3Sn2O13_relaxed.cif,-2.4888747,Sr2V3Sn2O13,1.95,1.3592277219068187
CrystalFlow-gen,formula_Sr2SeNO5_relaxed.cif,0.99970293,-1.5808059701801445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2SeNO5_relaxed.cif,-1.82324,Sr2SeNO5,2.4444444444444446,2.454524670486058
CrystalFlow-gen,formula_SrCaYInO4_relaxed.cif,0.9995289,-0.515771219324826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaYInO4_relaxed.cif,-2.9609017,SrCaYInO4,3.0,0.8660254037844386
CrystalFlow-gen,formula_Sr5(CuSb2)3_relaxed.cif,0.00054054335,-0.0737929335491685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5(CuSb2)3_relaxed.cif,-0.8022146,Sr5(CuSb2)3,4.071428571428571,2.86516730287594
CrystalFlow-gen,formula_Sr2YbIrO6_relaxed.cif,-0.0024910942,-1.7063459972470325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2YbIrO6_relaxed.cif,-2.2733274,Sr2YbIrO6,2.6,2.0346989949375804
CrystalFlow-gen,formula_Sr2YMn2Ga2SbI6_relaxed.cif,0.0020283721,-0.0440569919101753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2YMn2Ga2SbI6_relaxed.cif,-1.1063524,Sr2YMn2Ga2SbI6,3.4285714285714284,2.638026473231341
CrystalFlow-gen,formula_SrCaMgWO5_relaxed.cif,0.99887145,-0.2226857252927423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaMgWO5_relaxed.cif,-2.8101807,SrCaMgWO5,2.6666666666666665,1.3333333333333333
CrystalFlow-gen,formula_Sr2CeCr2O9_relaxed.cif,0.9972793,-0.3392707923002651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CeCr2O9_relaxed.cif,-2.6662254,Sr2CeCr2O9,2.0,1.3627702877384937
CrystalFlow-gen,formula_SrHfMnSnO6_relaxed.cif,0.99543214,-0.2161324416508478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHfMnSnO6_relaxed.cif,-2.866699,SrHfMnSnO6,3.6,1.2806248474865698
CrystalFlow-gen,formula_Sr2MnBe3O4_relaxed.cif,0.99880004,-4.679778935640774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2MnBe3O4_relaxed.cif,-2.1538153,Sr2MnBe3O4,2.3,1.7349351572897473
CrystalFlow-gen,formula_Sr5Sn2W2O11_relaxed.cif,0.9984,-0.2208951421765222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Sn2W2O11_relaxed.cif,-2.3893485,Sr5Sn2W2O11,2.6,1.4966629547095764
CrystalFlow-gen,formula_Sr2LiLaCr3O9_relaxed.cif,0.9987557,-0.2333888563154247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LiLaCr3O9_relaxed.cif,-2.706844,Sr2LiLaCr3O9,3.25,1.4361406616345072
CrystalFlow-gen,formula_SrCe2Si5_relaxed.cif,-0.00030890852,-0.0149578817960965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCe2Si5_relaxed.cif,-0.61396337,SrCe2Si5,5.25,3.8649062084350767
CrystalFlow-gen,formula_Sr4Ca3Br11_relaxed.cif,1.0000947,-0.4855128990873781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Ca3Br11_relaxed.cif,-1.9413115,Sr4Ca3Br11,3.7222222222222223,1.0957268290731124
CrystalFlow-gen,formula_SmTmCrB7(MoRu)3_relaxed.cif,-0.000121213496,-1.012675401707097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTmCrB7(MoRu)3_relaxed.cif,-0.4684684,SmTmCrB7(MoRu)3,3.3125,1.6476782908080085
CrystalFlow-gen,formula_Sr2In5(CuAg)3_relaxed.cif,-0.00048744678,-0.0193063255781069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2In5(CuAg)3_relaxed.cif,-0.19755596,Sr2In5(CuAg)3,4.461538461538462,1.1512791959304434
CrystalFlow-gen,formula_SmSn3_relaxed.cif,0.000583034,-2.0625543255338028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmSn3_relaxed.cif,-0.4571529,SmSn3,12.0,0.0
CrystalFlow-gen,formula_SrHf2Cu2O7_relaxed.cif,0.001199007,-2.1487150989793564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHf2Cu2O7_relaxed.cif,-2.7198014,SrHf2Cu2O7,2.8333333333333335,1.0671873729054748
CrystalFlow-gen,formula_Sr4YbMn3O12_relaxed.cif,0.22849576,-0.25161859993905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4YbMn3O12_relaxed.cif,-2.464124,Sr4YbMn3O12,2.7,1.8734993995195195
CrystalFlow-gen,formula_SrLaNiWO6_relaxed.cif,-0.00012928247,-4.838899743355631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrLaNiWO6_relaxed.cif,-2.600907,SrLaNiWO6,3.9,3.176476034853718
CrystalFlow-gen,formula_SmZn2Rh3_relaxed.cif,-0.0011435449,-7.96282501984437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmZn2Rh3_relaxed.cif,-0.5470562,SmZn2Rh3,8.0,2.0
CrystalFlow-gen,formula_Sr2LaEuTi3O11_relaxed.cif,0.07726577,-0.1515831219097461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LaEuTi3O11_relaxed.cif,-3.4577878,Sr2LaEuTi3O11,2.2777777777777777,1.7576991132840416
CrystalFlow-gen,formula_Sn5I5Cl8_relaxed.cif,1.0020701,-0.2642361307794005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn5I5Cl8_relaxed.cif,-1.137651,Sn5I5Cl8,1.5,0.6009252125773316
CrystalFlow-gen,formula_Sr3Sm2In(RuO6)2_relaxed.cif,0.0021741167,-1.4915474988874326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Sm2In(RuO6)2_relaxed.cif,-2.668452,Sr3Sm2In(RuO6)2,2.65,1.8513508581573617
CrystalFlow-gen,formula_Sn4GeTe6Se_relaxed.cif,0.99990535,-0.6400343158913294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn4GeTe6Se_relaxed.cif,-0.37929076,Sn4GeTe6Se,3.75,1.299038105676658
CrystalFlow-gen,formula_Sr3Eu3MnCuO12_relaxed.cif,-0.00014587119,-0.3020824480532282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Eu3MnCuO12_relaxed.cif,-2.3851192,Sr3Eu3MnCuO12,2.75,1.699264546796643
CrystalFlow-gen,formula_SrInCu2Au_relaxed.cif,-0.0010183491,-0.0109120898806515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrInCu2Au_relaxed.cif,-0.3575041,SrInCu2Au,5.8,1.32664991614216
CrystalFlow-gen,formula_Sr2Nb2Cr2FeN2O9_relaxed.cif,0.99903643,-0.3713783243288217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Nb2Cr2FeN2O9_relaxed.cif,-2.3119423,Sr2Nb2Cr2FeN2O9,2.7777777777777777,1.1811273125260722
CrystalFlow-gen,formula_SnAu_relaxed.cif,0.0010148399,-0.8234838092980993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnAu_relaxed.cif,0.031232566,SnAu,8.0,0.0
CrystalFlow-gen,formula_Sr2CaTl(CuO3)2_relaxed.cif,-0.0021355562,-0.4607035389737403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaTl(CuO3)2_relaxed.cif,-2.1164982,Sr2CaTl(CuO3)2,3.0,1.9148542155126762
CrystalFlow-gen,formula_Sr4PrIr2RhO12_relaxed.cif,-0.0029146299,-0.5193379363076659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4PrIr2RhO12_relaxed.cif,-2.2827604,Sr4PrIr2RhO12,2.75,1.894069692487581
CrystalFlow-gen,formula_SrAlGa_relaxed.cif,-0.0012051538,-5.9428223340915094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrAlGa_relaxed.cif,-0.40709537,SrAlGa,6.0,4.242640687119285
CrystalFlow-gen,formula_SmFeCoNiB2_relaxed.cif,-0.0019410551,-3.15543110926069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmFeCoNiB2_relaxed.cif,-0.37953264,SmFeCoNiB2,4.333333333333333,1.247219128924647
CrystalFlow-gen,formula_Sr2CeTi2O9_relaxed.cif,1.0007153,-0.6297641524360746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CeTi2O9_relaxed.cif,-3.1633568,Sr2CeTi2O9,2.142857142857143,1.5971914124998499
CrystalFlow-gen,formula_Sr3Ca2Co(TeO6)2_relaxed.cif,0.99956656,-0.3504498815526335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Ca2Co(TeO6)2_relaxed.cif,-2.1480799,Sr3Ca2Co(TeO6)2,2.1,1.374772708486752
CrystalFlow-gen,formula_Sr2LaY4TeO12_relaxed.cif,1.0001714,-6.850040658884416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2LaY4TeO12_relaxed.cif,-3.3694742,Sr2LaY4TeO12,3.45,1.5321553446044562
CrystalFlow-gen,formula_Sr2Li4Al3O8_relaxed.cif,0.9981823,-1.9482224384185136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Li4Al3O8_relaxed.cif,-2.9092567,Sr2Li4Al3O8,2.823529411764706,0.7848037684780196
CrystalFlow-gen,formula_Sr4Ca2Cd2Cu_relaxed.cif,-0.0010449402,-0.0117043826393625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Ca2Cd2Cu_relaxed.cif,-0.17980446,Sr4Ca2Cd2Cu,2.5555555555555554,1.1653431646335017
CrystalFlow-gen,formula_Sr5Cr2Fe2O11_relaxed.cif,0.9980272,-0.1982429333612734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Cr2Fe2O11_relaxed.cif,-2.5011775,Sr5Cr2Fe2O11,2.8,1.4000000000000001
CrystalFlow-gen,formula_Sr3P5_relaxed.cif,1.00141,-0.0649307162130241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3P5_relaxed.cif,-0.9143337,Sr3P5,3.375,2.394655507583502
CrystalFlow-gen,formula_Sr2Hf4TiIr3N2_relaxed.cif,-0.0014890283,-0.0465591221067173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Hf4TiIr3N2_relaxed.cif,-1.0786002,Sr2Hf4TiIr3N2,3.1666666666666665,1.2133516482134197
CrystalFlow-gen,formula_Sr3Mn3O8_relaxed.cif,0.9969629,-0.2216810198156534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Mn3O8_relaxed.cif,-2.4034584,Sr3Mn3O8,2.4285714285714284,1.5907898179514348
CrystalFlow-gen,formula_Sr2AgBi3_relaxed.cif,0.00059367716,-0.7225971480844582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2AgBi3_relaxed.cif,-0.58204544,Sr2AgBi3,5.166666666666667,2.4094720491334933
CrystalFlow-gen,formula_Sr3LaCo3RuO12_relaxed.cif,0.9988806,-0.2860117955940994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3LaCo3RuO12_relaxed.cif,-2.10369,Sr3LaCo3RuO12,2.5,1.6583123951777
CrystalFlow-gen,formula_SrCa3Mn4O12_relaxed.cif,0.99578345,-0.1115049222601738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa3Mn4O12_relaxed.cif,-2.4121265,SrCa3Mn4O12,2.8,1.913112646970899
CrystalFlow-gen,formula_SnPbO3_relaxed.cif,1.0007902,-0.4915905919703202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnPbO3_relaxed.cif,-1.491114,SnPbO3,2.5,1.284523257866513
CrystalFlow-gen,formula_SrAl3Pd_relaxed.cif,0.00012350082,-0.1178596572878817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrAl3Pd_relaxed.cif,-0.5468463,SrAl3Pd,6.4,0.7999999999999999
CrystalFlow-gen,formula_SrBiF_relaxed.cif,0.0010726675,-0.2839712879479297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrBiF_relaxed.cif,-2.4505749,SrBiF,5.666666666666667,2.357022603955158
CrystalFlow-gen,formula_SrErHg2_relaxed.cif,-0.0012092926,-5.990485963095026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrErHg2_relaxed.cif,-0.48474312,SrErHg2,8.0,0.0
CrystalFlow-gen,formula_Sn2Cl3_relaxed.cif,1.0006752,-1.6312872940417005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2Cl3_relaxed.cif,-1.2953721,Sn2Cl3,2.2,1.16619037896906
CrystalFlow-gen,formula_SrCaCl5_relaxed.cif,1.0007869,-0.3173671342553504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaCl5_relaxed.cif,-2.507783,SrCaCl5,3.2857142857142856,1.905952009160905
CrystalFlow-gen,formula_SrHgGe_relaxed.cif,-0.0010032803,-4.705408459069776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrHgGe_relaxed.cif,-0.4973824,SrHgGe,6.0,4.242640687119285
CrystalFlow-gen,formula_SmGe2_relaxed.cif,-0.00062359124,-1.0656566615968288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGe2_relaxed.cif,-0.6326333,SmGe2,5.166666666666667,3.077697552103231
CrystalFlow-gen,formula_Sr2Te2Pd2(ClO)3_relaxed.cif,1.0003637,-0.1298283437455986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Te2Pd2(ClO)3_relaxed.cif,-1.7998705,Sr2Te2Pd2(ClO)3,1.4166666666666667,0.8620067027323832
CrystalFlow-gen,formula_SnPb3O8_relaxed.cif,0.9915621,-0.2755124392656289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SnPb3O8_relaxed.cif,-1.4900613,SnPb3O8,4.0,1.4142135623730951
CrystalFlow-gen,formula_Sr3Hf5O12_relaxed.cif,0.99830925,-1.0145394307461428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Hf5O12_relaxed.cif,-3.6954544,Sr3Hf5O12,2.95,1.3219304066402287
CrystalFlow-gen,formula_Sr3La2Pd4O11_relaxed.cif,0.99992526,-0.0308058596392401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3La2Pd4O11_relaxed.cif,-2.3075883,Sr3La2Pd4O11,2.75,1.5124483462254175
CrystalFlow-gen,formula_Sr5Lu2OsO12_relaxed.cif,1.0006429,-0.4544224681700771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr5Lu2OsO12_relaxed.cif,-2.9510105,Sr5Lu2OsO12,2.2,1.5362291495737215
CrystalFlow-gen,formula_Sr2Bi(PbO4)2_relaxed.cif,0.9979453,-6.012883795199024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Bi(PbO4)2_relaxed.cif,-1.9977576,Sr2Bi(PbO4)2,3.1538461538461537,1.7473564140923918
CrystalFlow-gen,formula_SrCa3(FeO2)4_relaxed.cif,0.9988704,-0.0792170920022013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCa3(FeO2)4_relaxed.cif,-2.4177423,SrCa3(FeO2)4,3.9375,1.8529958850466992
CrystalFlow-gen,formula_Sr2Ca3(SnI4)3_relaxed.cif,1.0007391,-0.0605642902449955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ca3(SnI4)3_relaxed.cif,-1.3287567,Sr2Ca3(SnI4)3,3.4,1.624807680927192
CrystalFlow-gen,formula_Sr6Os5C9_relaxed.cif,0.0016393773,-0.0486857838186549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr6Os5C9_relaxed.cif,-0.021633342,Sr6Os5C9,2.55,1.3219304066402284
CrystalFlow-gen,formula_Sr4Nb2CoNiO12_relaxed.cif,0.999792,-0.8079380484580083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Nb2CoNiO12_relaxed.cif,-2.716937,Sr4Nb2CoNiO12,3.05,1.9098429254784282
CrystalFlow-gen,formula_SmTmAu2_relaxed.cif,0.00018267706,-4.74951744406646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTmAu2_relaxed.cif,-0.80418193,SmTmAu2,12.0,0.0
CrystalFlow-gen,formula_SrCaHgSb2_relaxed.cif,-0.0005634129,-0.0052458216016463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaHgSb2_relaxed.cif,-0.85499907,SrCaHgSb2,4.4,0.7999999999999999
CrystalFlow-gen,formula_SmY2Rh_relaxed.cif,-0.00063572824,-0.3458922833537858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmY2Rh_relaxed.cif,-0.4848216,SmY2Rh,3.0,1.7320508075688772
CrystalFlow-gen,formula_Sr2Sm3MnNi3O11_relaxed.cif,0.99935687,-0.1885706313391505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Sm3MnNi3O11_relaxed.cif,-2.5399206,Sr2Sm3MnNi3O11,2.9,1.6093476939431084
CrystalFlow-gen,formula_SrMg5InSn_relaxed.cif,0.0007967986,-0.557547039878122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrMg5InSn_relaxed.cif,-0.18429583,SrMg5InSn,8.875,2.027159342528357
CrystalFlow-gen,formula_Sr(NiP)2_relaxed.cif,-1.4394522e-05,-0.955833339800256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr(NiP)2_relaxed.cif,-0.79134655,Sr(NiP)2,5.0,3.03315017762062
CrystalFlow-gen,formula_Sr3CaLaNdMn2O12_relaxed.cif,0.99790454,-0.1831687596373689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3CaLaNdMn2O12_relaxed.cif,-2.7479134,Sr3CaLaNdMn2O12,2.5,1.8303005217723127
CrystalFlow-gen,formula_Sr4InCu2O9_relaxed.cif,0.0005563833,-0.8239568962709732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4InCu2O9_relaxed.cif,-2.163851,Sr4InCu2O9,3.25,2.331844763272204
CrystalFlow-gen,formula_Sr2ZnSi_relaxed.cif,-0.0027280003,-0.1064367032757387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2ZnSi_relaxed.cif,-0.34487897,Sr2ZnSi,4.5,2.5
CrystalFlow-gen,formula_Sr2Y4GeCO12_relaxed.cif,0.9999285,-1.838469977804712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Y4GeCO12_relaxed.cif,-3.0936067,Sr2Y4GeCO12,2.75,1.699264546796643
CrystalFlow-gen,formula_SrCrCdMoO6_relaxed.cif,0.9980024,-0.2943907781115836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCrCdMoO6_relaxed.cif,-2.2222686,SrCrCdMoO6,2.4,1.624807680927192
CrystalFlow-gen,formula_SmInAu2_relaxed.cif,-3.2436103e-05,-8.326209160184693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmInAu2_relaxed.cif,-0.64403045,SmInAu2,8.0,0.0
CrystalFlow-gen,formula_SrBi2O7_relaxed.cif,0.9989345,-0.1966508035135936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrBi2O7_relaxed.cif,-1.5311445,SrBi2O7,2.6,1.42828568570857
CrystalFlow-gen,formula_SmIn5Cu7_relaxed.cif,-0.00040110946,-0.7144099507051989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmIn5Cu7_relaxed.cif,-0.13867927,SmIn5Cu7,6.230769230769231,3.214243448580951
CrystalFlow-gen,formula_Sr2CaPrCu3SnO11_relaxed.cif,0.99815035,-0.3197628974245015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaPrCu3SnO11_relaxed.cif,-2.1947112,Sr2CaPrCu3SnO11,2.736842105263158,1.9958405500903726
CrystalFlow-gen,formula_SmO2_relaxed.cif,0.9989656,-9.1129494975578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmO2_relaxed.cif,-3.2337003,SmO2,4.0,2.449489742783178
CrystalFlow-gen,formula_Sr2Ir2O7_relaxed.cif,-0.002811253,-0.4805672030582557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Ir2O7_relaxed.cif,-1.9882883,Sr2Ir2O7,2.4545454545454546,1.827250112931071
CrystalFlow-gen,formula_Sr2Fe2SeO3_relaxed.cif,0.0013332814,-0.1518403102126807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2Fe2SeO3_relaxed.cif,-2.1179068,Sr2Fe2SeO3,2.75,0.9682458365518543
CrystalFlow-gen,formula_Sr3Mo2(SeO6)2_relaxed.cif,1.0001205,-0.3155541193023499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Mo2(SeO6)2_relaxed.cif,-2.3699405,Sr3Mo2(SeO6)2,2.0,1.4142135623730951
CrystalFlow-gen,formula_SrEuNbCoO6_relaxed.cif,-0.0007206127,-4.992395634752864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrEuNbCoO6_relaxed.cif,-2.7471566,SrEuNbCoO6,3.2,1.98997487421324
CrystalFlow-gen,formula_SrCaEu2_relaxed.cif,-0.0023159795,-5.8569946237831344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaEu2_relaxed.cif,-0.047751963,SrCaEu2,8.0,0.0
CrystalFlow-gen,formula_SmTiCr3Fe2O13_relaxed.cif,1.0009058,-0.2198182887279503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmTiCr3Fe2O13_relaxed.cif,-2.2588646,SmTiCr3Fe2O13,2.7,1.584297951775486
CrystalFlow-gen,formula_Sr2AgRh_relaxed.cif,-0.0017687306,-0.4102109418025226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2AgRh_relaxed.cif,-0.21365848,Sr2AgRh,8.0,0.0
CrystalFlow-gen,formula_Sr4LaFeO7F_relaxed.cif,0.9997417,-0.0890314838773798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4LaFeO7F_relaxed.cif,-3.0855484,Sr4LaFeO7F,3.0714285714285716,1.533636468113135
CrystalFlow-gen,formula_SmNb4V2RuS11O_relaxed.cif,0.0010642037,-0.0282853917721233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmNb4V2RuS11O_relaxed.cif,-1.5179619,SmNb4V2RuS11O,3.1,1.2609520212918492
CrystalFlow-gen,formula_Sr3Sm3Se8_relaxed.cif,0.99972856,-0.0415145010598736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Sm3Se8_relaxed.cif,-2.1036918,Sr3Sm3Se8,5.428571428571429,0.9793792286287208
CrystalFlow-gen,formula_SmGe3Pd_relaxed.cif,0.00024252012,-0.1309182403638672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGe3Pd_relaxed.cif,-0.6249781,SmGe3Pd,5.6,0.48989794855663565
CrystalFlow-gen,formula_Sr7MgAl2_relaxed.cif,-0.0017270967,-0.0209953411326252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr7MgAl2_relaxed.cif,-0.06140373,Sr7MgAl2,2.3,1.4177446878757827
CrystalFlow-gen,formula_SmHg3_relaxed.cif,-0.0020123534,-5.005544279755525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmHg3_relaxed.cif,-0.3722583,SmHg3,8.0,0.0
CrystalFlow-gen,formula_Sr2ZnN2_relaxed.cif,1.0022482,-0.9174080207619784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2ZnN2_relaxed.cif,-0.8001151,Sr2ZnN2,2.0,0.8944271909999159
CrystalFlow-gen,formula_Sr3Mn3(WO6)2_relaxed.cif,0.99987817,-1.3717528925960456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Mn3(WO6)2_relaxed.cif,-2.5751035,Sr3Mn3(WO6)2,3.15,1.82414363469547
CrystalFlow-gen,formula_SmHfFe2S2N3O_relaxed.cif,0.99932873,-1.7675572798420751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmHfFe2S2N3O_relaxed.cif,-1.2719538,SmHfFe2S2N3O,2.4,1.2806248474865698
CrystalFlow-gen,formula_Sr2TaSnO6_relaxed.cif,0.99916196,-0.2840029034529964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2TaSnO6_relaxed.cif,-3.0111768,Sr2TaSnO6,2.6,1.5297058540778357
CrystalFlow-gen,formula_Sr3BiO6_relaxed.cif,0.9996265,-0.0958097623076933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3BiO6_relaxed.cif,-2.2856154,Sr3BiO6,3.0,1.7888543819998317
CrystalFlow-gen,formula_SrEuV2O8_relaxed.cif,0.0011042729,-0.0964786942680448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrEuV2O8_relaxed.cif,-2.774738,SrEuV2O8,2.5,2.29128784747792
CrystalFlow-gen,formula_Sr4Bi5O11_relaxed.cif,0.998749,-0.2967333071791854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr4Bi5O11_relaxed.cif,-2.1675584,Sr4Bi5O11,2.55,1.499166435056495
CrystalFlow-gen,formula_Sr2HoSbO6_relaxed.cif,0.9972669,-0.2181007092054357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2HoSbO6_relaxed.cif,-2.8312824,Sr2HoSbO6,2.5,1.7175564037317668
CrystalFlow-gen,formula_Sr3Bi2(SO4)3_relaxed.cif,1.0003152,-0.2195472754738033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3Bi2(SO4)3_relaxed.cif,-2.3551412,Sr3Bi2(SO4)3,1.9,1.2206555615733703
CrystalFlow-gen,formula_Sr3ZrTa2O10_relaxed.cif,0.9988762,-2.379204262808541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr3ZrTa2O10_relaxed.cif,-3.52985,Sr3ZrTa2O10,3.25,2.6575364531836625
CrystalFlow-gen,formula_Sr2MgMnSbO7_relaxed.cif,0.9995154,-0.7436740399451301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2MgMnSbO7_relaxed.cif,-2.5442054,Sr2MgMnSbO7,2.8333333333333335,1.280190957978101
CrystalFlow-gen,formula_SmSbAu3_relaxed.cif,6.495789e-05,-0.02066768441256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmSbAu3_relaxed.cif,-0.5779253,SmSbAu3,6.0,2.1908902300206643
CrystalFlow-gen,formula_Sr2CaSbO6_relaxed.cif,1.0008137,-2.0347634444964484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sr2CaSbO6_relaxed.cif,-2.8346503,Sr2CaSbO6,2.8,2.227105745132009
CrystalFlow-gen,formula_SmGa3Fe_relaxed.cif,-0.00036675856,3.787636473146738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmGa3Fe_relaxed.cif,-0.4229517,SmGa3Fe,6.8,4.621688003316537
CrystalFlow-gen,formula_Sn2GeAs5_relaxed.cif,0.00012449175,-0.9666145241481136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_Sn2GeAs5_relaxed.cif,0.024193063,Sn2GeAs5,3.5,1.3228756555322954
CrystalFlow-gen,formula_SmSi3P_relaxed.cif,0.00036614388,-1.0625527421605856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SmSi3P_relaxed.cif,-0.24278656,SmSi3P,5.6,2.244994432064365
CrystalFlow-gen,formula_SrCuAs_relaxed.cif,0.00036129355,-9.154509892128416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCuAs_relaxed.cif,-0.8087306,SrCuAs,6.0,4.242640687119285
CrystalFlow-gen,formula_SrCaTl2BC3O8_relaxed.cif,0.9999074,-1.4892532730133134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part0/formula_SrCaTl2BC3O8_relaxed.cif,-1.6933942,SrCaTl2BC3O8,2.0625,1.197327753791751
CrystalFlow-gen,formula_Zn2SO_relaxed.cif,0.9999213,-0.1781182261716303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2SO_relaxed.cif,-1.3227041,Zn2SO,2.9166666666666665,1.3202482931462383
CrystalFlow-gen,formula_Zn5Cd_relaxed.cif,-0.00089378655,-0.9672370457467128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn5Cd_relaxed.cif,0.009437114,Zn5Cd,7.333333333333333,0.9428090415820634
CrystalFlow-gen,formula_Yb3Ce5O12_relaxed.cif,0.9997456,-0.0208455351721644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Ce5O12_relaxed.cif,-3.795698,Yb3Ce5O12,3.8,0.812403840463596
CrystalFlow-gen,formula_YTmZn2_relaxed.cif,-0.0012612641,-9.622422931466165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTmZn2_relaxed.cif,-0.3542689,YTmZn2,8.0,0.0
CrystalFlow-gen,formula_VP11_relaxed.cif,0.002651848,-0.1074884350348836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VP11_relaxed.cif,0.093390465,VP11,3.0,1.2909944487358056
CrystalFlow-gen,formula_VRu_relaxed.cif,-0.0009094812,-0.7707503297434003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VRu_relaxed.cif,-0.2673212,VRu,8.0,0.0
CrystalFlow-gen,formula_Zr2Nb9Ni4Sn5_relaxed.cif,0.0006354973,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Nb9Ni4Sn5_relaxed.cif,-0.24882661,Zr2Nb9Ni4Sn5,3.5,1.9364916731037085
CrystalFlow-gen,formula_Zr(ScSe2)2_relaxed.cif,-0.0011294968,-0.1151824651213188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr(ScSe2)2_relaxed.cif,-1.8731774,Zr(ScSe2)2,4.428571428571429,1.3997084244475304
CrystalFlow-gen,formula_VFeCo2_relaxed.cif,-0.002124302,-1.38689111389813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VFeCo2_relaxed.cif,-0.1217944,VFeCo2,8.0,0.0
CrystalFlow-gen,formula_Yb2Cu5Ag2_relaxed.cif,-0.0011338182,-0.0168076135285034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2Cu5Ag2_relaxed.cif,-0.23664138,Yb2Cu5Ag2,5.444444444444445,2.0875882475617704
CrystalFlow-gen,formula_Zn2PdAu_relaxed.cif,0.0008485317,-0.4586702427663514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2PdAu_relaxed.cif,-0.39712334,Zn2PdAu,12.0,0.0
CrystalFlow-gen,formula_Yb2Ge7_relaxed.cif,-2.4318695e-05,-0.2877547581678596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2Ge7_relaxed.cif,-0.35084763,Yb2Ge7,5.333333333333333,2.70801280154532
CrystalFlow-gen,formula_YMgIn2_relaxed.cif,-0.0010356195,-8.23041146860737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMgIn2_relaxed.cif,-0.3769287,YMgIn2,12.0,0.0
CrystalFlow-gen,formula_Yb(Zn2P)2_relaxed.cif,7.840246e-05,-0.759203069389145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb(Zn2P)2_relaxed.cif,-0.46606606,Yb(Zn2P)2,4.357142857142857,1.4445534582969062
CrystalFlow-gen,formula_YSnAu_relaxed.cif,0.00045619905,-6.95924385954263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSnAu_relaxed.cif,-0.81611836,YSnAu,4.666666666666667,1.699673171197595
CrystalFlow-gen,formula_Y3MnF13_relaxed.cif,1.0013641,-0.8155627380794382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3MnF13_relaxed.cif,-3.8621395,Y3MnF13,2.588235294117647,1.7509265960161433
CrystalFlow-gen,formula_VRh3_relaxed.cif,-0.003331665,-1.5981301152514478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VRh3_relaxed.cif,-0.30258536,VRh3,12.0,0.0
CrystalFlow-gen,formula_Y(CoGe)2_relaxed.cif,-0.00020114332,-1.552700789512873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y(CoGe)2_relaxed.cif,-0.5280405,Y(CoGe)2,6.8,4.621688003316537
CrystalFlow-gen,formula_VFe11Mo_relaxed.cif,-0.0020884015,-1.056721411032083e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VFe11Mo_relaxed.cif,-0.06300296,VFe11Mo,7.384615384615385,0.4865042554105198
CrystalFlow-gen,formula_Yb2HgPb_relaxed.cif,-0.00011956692,-6.53449651998673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2HgPb_relaxed.cif,-0.61035347,Yb2HgPb,8.0,0.0
CrystalFlow-gen,formula_YbCo2Sb5_relaxed.cif,-0.00029231608,-0.0483580508111745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbCo2Sb5_relaxed.cif,-0.4694521,YbCo2Sb5,3.625,2.4206145913796355
CrystalFlow-gen,formula_Yb6Al3O_relaxed.cif,-0.0017651916,-0.0196858237619802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb6Al3O_relaxed.cif,-0.8063303,Yb6Al3O,1.5,1.2041594578792296
CrystalFlow-gen,formula_YbMn3CrSn2N7_relaxed.cif,0.00069835037,-0.2908229102915395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbMn3CrSn2N7_relaxed.cif,-0.274561,YbMn3CrSn2N7,2.2142857142857144,1.3720980508784675
CrystalFlow-gen,formula_Y7Sc3(AlCo)4_relaxed.cif,-0.00045340136,-0.962147634322114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y7Sc3(AlCo)4_relaxed.cif,-0.3635073,Y7Sc3(AlCo)4,2.9444444444444446,1.5446043082730936
CrystalFlow-gen,formula_Zr2MnAu_relaxed.cif,0.0005078949,-5.06602150791547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2MnAu_relaxed.cif,-0.34746993,Zr2MnAu,8.0,0.0
CrystalFlow-gen,formula_Y2Al2CrSnO10_relaxed.cif,1.0010881,-0.4571350898167782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Al2CrSnO10_relaxed.cif,-2.9763477,Y2Al2CrSnO10,2.5625,1.27322179921646
CrystalFlow-gen,formula_YbMn4Ga_relaxed.cif,-0.002313599,-0.0742806565150335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbMn4Ga_relaxed.cif,0.003911957,YbMn4Ga,6.333333333333333,4.784233364802442
CrystalFlow-gen,formula_Zn2S3_relaxed.cif,0.999583,-0.2830990939816462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2S3_relaxed.cif,-1.0162624,Zn2S3,3.1,1.1357816691600546
CrystalFlow-gen,formula_Y5Mg4_relaxed.cif,-0.0014231764,-1.2632561771796271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Mg4_relaxed.cif,-0.04322754,Y5Mg4,4.444444444444445,3.2010800646417628
CrystalFlow-gen,formula_Yb2InAu_relaxed.cif,-0.0007781796,-4.586909848451511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2InAu_relaxed.cif,-0.68129027,Yb2InAu,8.0,0.0
CrystalFlow-gen,formula_YPbS2_relaxed.cif,0.9974437,-0.6539832716236962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YPbS2_relaxed.cif,-1.7990785,YPbS2,4.0,1.224744871391589
CrystalFlow-gen,formula_Yb4Mg3Ag2_relaxed.cif,0.00025871396,-0.720558050316415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4Mg3Ag2_relaxed.cif,-0.22481483,Yb4Mg3Ag2,3.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_YbTmB11_relaxed.cif,6.8463385e-05,-0.0802896576058836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbTmB11_relaxed.cif,-0.502687,YbTmB11,4.538461538461538,1.499506822278302
CrystalFlow-gen,formula_Yb2Cu2B2O5_relaxed.cif,0.0014669597,-1.652039181906113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2Cu2B2O5_relaxed.cif,-2.4905558,Yb2Cu2B2O5,2.090909090909091,1.3111095547141778
CrystalFlow-gen,formula_Zr2Cd_relaxed.cif,-0.000826139,-5.082836439782906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Cd_relaxed.cif,-0.068675175,Zr2Cd,12.0,0.0
CrystalFlow-gen,formula_Zr2Ti(BRh4)2_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Ti(BRh4)2_relaxed.cif,,Zr2Ti(BRh4)2,,
CrystalFlow-gen,formula_Yb3Cd2(InNi)2_relaxed.cif,-0.0008315034,-1.3789485111901716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Cd2(InNi)2_relaxed.cif,-0.4235801,Yb3Cd2(InNi)2,5.777777777777778,3.9659040661277216
CrystalFlow-gen,formula_YCoNiB2_relaxed.cif,-0.0023202896,-0.1424178447271618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCoNiB2_relaxed.cif,-0.5408131,YCoNiB2,4.0,0.0
CrystalFlow-gen,formula_YbCd2_relaxed.cif,-0.0034005307,-0.3952463893076118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbCd2_relaxed.cif,-0.41295058,YbCd2,9.333333333333334,0.4714045207910317
CrystalFlow-gen,formula_YMg2Sc3Se8_relaxed.cif,0.9991324,-0.2642705448860974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMg2Sc3Se8_relaxed.cif,-1.7986584,YMg2Sc3Se8,4.357142857142857,0.9715336077668174
CrystalFlow-gen,formula_VIn(GaCo4)2_relaxed.cif,-0.00025896728,-0.0204589385370605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VIn(GaCo4)2_relaxed.cif,-0.105199635,VIn(GaCo4)2,9.833333333333334,1.0671873729054748
CrystalFlow-gen,formula_Y4F11_relaxed.cif,1.0024701,-1.7266924215404995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4F11_relaxed.cif,-4.420048,Y4F11,3.7333333333333334,2.0154955277107964
CrystalFlow-gen,formula_YErTm2_relaxed.cif,-0.00089514256,-0.1046437328587583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YErTm2_relaxed.cif,0.0039507896,YErTm2,12.0,0.0
CrystalFlow-gen,formula_Zn(GaS2)2_relaxed.cif,1.0010514,-0.2424955087800936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn(GaS2)2_relaxed.cif,-1.0801297,Zn(GaS2)2,3.4285714285714284,0.49487165930539345
CrystalFlow-gen,formula_V3O6F_relaxed.cif,1.0005385,-0.9926294222580448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3O6F_relaxed.cif,-2.433383,V3O6F,1.6,0.9165151389911681
CrystalFlow-gen,formula_ZnGa5Se8_relaxed.cif,1.0004995,-0.1588292972274231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnGa5Se8_relaxed.cif,-0.8079777,ZnGa5Se8,3.4285714285714284,0.49487165930539356
CrystalFlow-gen,formula_YMo4S7_relaxed.cif,-0.0010054745,-0.0599995172340781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMo4S7_relaxed.cif,-1.2729183,YMo4S7,3.9166666666666665,1.1873172373979173
CrystalFlow-gen,formula_Zr2Sb3Te_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Sb3Te_relaxed.cif,,Zr2Sb3Te,,
CrystalFlow-gen,formula_YSnO_relaxed.cif,0.00140398,-1.5230842547013408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSnO_relaxed.cif,-2.4086432,YSnO,4.0,0.0
CrystalFlow-gen,formula_Y2TaNbO8_relaxed.cif,1.0008394,-0.6197939268130414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2TaNbO8_relaxed.cif,-3.5318716,Y2TaNbO8,2.5,1.848422751068236
CrystalFlow-gen,formula_ZnRhO3_relaxed.cif,-0.00092959404,-0.0574956487095332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnRhO3_relaxed.cif,-1.3504994,ZnRhO3,3.9,0.9949874371066199
CrystalFlow-gen,formula_Zr10(BiPd2)3_relaxed.cif,-1.5713274e-05,-0.6165050197223719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr10(BiPd2)3_relaxed.cif,-0.5137688,Zr10(BiPd2)3,5.0,2.0
CrystalFlow-gen,formula_Y3SiGeSb_relaxed.cif,-0.001009997,-0.0393548705690799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3SiGeSb_relaxed.cif,-0.9789033,Y3SiGeSb,3.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_W2Se3S_relaxed.cif,-0.0032343902,-4.0899538444960255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_W2Se3S_relaxed.cif,-0.2709705,W2Se3S,4.333333333333333,1.5986105077709065
CrystalFlow-gen,formula_YbTmIr2_relaxed.cif,8.5532665e-06,-0.8192206673118454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbTmIr2_relaxed.cif,-0.7896898,YbTmIr2,5.75,2.947456530637899
CrystalFlow-gen,formula_V3Ni5O12_relaxed.cif,1.0007257,-0.1867814017371672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3Ni5O12_relaxed.cif,-1.6116331,V3Ni5O12,2.6,1.3928388277184118
CrystalFlow-gen,formula_YbMn5Al7_relaxed.cif,-0.0015169941,-0.0402256215359378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbMn5Al7_relaxed.cif,-0.2712285,YbMn5Al7,7.384615384615385,3.1994822066285264
CrystalFlow-gen,formula_YbHoPt2_relaxed.cif,-0.00066153705,-6.206304304297656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbHoPt2_relaxed.cif,-1.1979778,YbHoPt2,8.0,0.0
CrystalFlow-gen,formula_Zr2GaRu_relaxed.cif,0.0002223812,-0.9481942006125308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2GaRu_relaxed.cif,-0.6050938,Zr2GaRu,12.0,0.0
CrystalFlow-gen,formula_YZn5_relaxed.cif,-0.0011219345,-0.0824871608459893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZn5_relaxed.cif,-0.3201865,YZn5,5.833333333333333,1.6749792701868151
CrystalFlow-gen,formula_V3As(O3F)3_relaxed.cif,1.000822,-0.5132644812016123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3As(O3F)3_relaxed.cif,-2.1755836,V3As(O3F)3,1.6875,1.0439558180306292
CrystalFlow-gen,formula_Zr2CrOs_relaxed.cif,0.00010892004,-1.0736462851714077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2CrOs_relaxed.cif,-0.20734558,Zr2CrOs,8.0,0.0
CrystalFlow-gen,formula_YLuMg2_relaxed.cif,-0.00083489716,-7.814066124397484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YLuMg2_relaxed.cif,-0.05986938,YLuMg2,8.0,0.0
CrystalFlow-gen,formula_YScS2_relaxed.cif,-0.0018886551,-0.1093344286957635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YScS2_relaxed.cif,-2.1856973,YScS2,5.0,1.0
CrystalFlow-gen,formula_Yb2Mg3Si_relaxed.cif,0.00012262166,-0.2938433916608419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2Mg3Si_relaxed.cif,-0.21852642,Yb2Mg3Si,6.333333333333333,2.6874192494328497
CrystalFlow-gen,formula_V5O2F7_relaxed.cif,1.0004158,-0.150608078348268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5O2F7_relaxed.cif,-2.7664394,V5O2F7,3.357142857142857,1.3420210162897097
CrystalFlow-gen,formula_ZnCoRh2_relaxed.cif,0.0012207851,-0.0650931479202403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCoRh2_relaxed.cif,-0.08130628,ZnCoRh2,12.0,0.0
CrystalFlow-gen,formula_VF5_relaxed.cif,1.0023869,-0.7011382039062461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VF5_relaxed.cif,-2.7918265,VF5,1.6666666666666667,1.4907119849998596
CrystalFlow-gen,formula_V5Cl2O11_relaxed.cif,1.0003132,-0.1066686899627696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5Cl2O11_relaxed.cif,-2.1374276,V5Cl2O11,1.6666666666666667,0.74535599249993
CrystalFlow-gen,formula_YbHfMg2_relaxed.cif,0.00038091093,-9.038210248774605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbHfMg2_relaxed.cif,0.29651248,YbHfMg2,8.0,0.0
CrystalFlow-gen,formula_VCrB_relaxed.cif,-0.0004766807,-0.0573716545418373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VCrB_relaxed.cif,-0.45438632,VCrB,4.0,1.247219128924647
CrystalFlow-gen,formula_Yb(SiAu)2_relaxed.cif,0.0021308511,-0.1199742350431945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb(SiAu)2_relaxed.cif,-0.4950624,Yb(SiAu)2,6.0,4.147288270665544
CrystalFlow-gen,formula_YbTmMgPt_relaxed.cif,-6.2625855e-05,-9.503912474067125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbTmMgPt_relaxed.cif,-0.61718595,YbTmMgPt,8.0,0.0
CrystalFlow-gen,formula_Y3VBi3O13_relaxed.cif,1.0008777,-3.8718430693874777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3VBi3O13_relaxed.cif,-2.6076078,Y3VBi3O13,3.15,1.9817921182606413
CrystalFlow-gen,formula_Yb3Ho2(Os2C3)3_relaxed.cif,0.00021837652,-1.372461024528293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Ho2(Os2C3)3_relaxed.cif,-0.19933367,Yb3Ho2(Os2C3)3,2.9,1.4798648586948742
CrystalFlow-gen,formula_YAg2Pd_relaxed.cif,-0.00042018294,-8.420019127505324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAg2Pd_relaxed.cif,-0.48294577,YAg2Pd,10.5,0.5
CrystalFlow-gen,formula_YbSi2Ge2Os7_relaxed.cif,-0.00021686405,-0.1013059063641047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbSi2Ge2Os7_relaxed.cif,-0.24689338,YbSi2Ge2Os7,5.083333333333333,2.4986107250941583
CrystalFlow-gen,formula_YbDy2Ag_relaxed.cif,-0.00034042448,2.2099050582295093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbDy2Ag_relaxed.cif,-0.1809221,YbDy2Ag,4.0,2.449489742783178
CrystalFlow-gen,formula_Yb4(CuSb2)3_relaxed.cif,-5.9388578e-05,-0.4186842098019874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4(CuSb2)3_relaxed.cif,-0.64018685,Yb4(CuSb2)3,4.461538461538462,2.3076923076923075
CrystalFlow-gen,formula_Y2MgCd_relaxed.cif,-0.0013817847,-1.0991242397296757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2MgCd_relaxed.cif,-0.24186543,Y2MgCd,8.0,0.0
CrystalFlow-gen,formula_V4InCuSe8_relaxed.cif,0.0011969358,-0.0201578585437439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4InCuSe8_relaxed.cif,-0.78311455,V4InCuSe8,3.642857142857143,0.9715336077668174
CrystalFlow-gen,formula_YAgOs2_relaxed.cif,0.00052444637,-0.5245655705727288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAgOs2_relaxed.cif,0.27551514,YAgOs2,6.0,4.0
CrystalFlow-gen,formula_Zr11SiGe6_relaxed.cif,0.0007988848,-0.0212237102808243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr11SiGe6_relaxed.cif,-0.74426115,Zr11SiGe6,5.111111111111111,2.469567863432541
CrystalFlow-gen,formula_ZnSiO3_relaxed.cif,0.9995649,-0.202637526492885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnSiO3_relaxed.cif,-2.576419,ZnSiO3,2.35,1.1521718621802912
CrystalFlow-gen,formula_YCuAg2_relaxed.cif,0.0005297363,-0.5669566826259126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCuAg2_relaxed.cif,-0.26003706,YCuAg2,6.0,4.242640687119285
CrystalFlow-gen,formula_ZnCu2I3Cl2_relaxed.cif,0.99920774,-0.2404896484490976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCu2I3Cl2_relaxed.cif,-0.76369524,ZnCu2I3Cl2,1.75,0.4330127018922193
CrystalFlow-gen,formula_YbAu3_relaxed.cif,0.00020416453,2.7022250408752533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbAu3_relaxed.cif,-0.72008455,YbAu3,12.0,0.0
CrystalFlow-gen,formula_ZnFe2WCl2O7_relaxed.cif,1.001198,-0.406929552252518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnFe2WCl2O7_relaxed.cif,-1.5924586,ZnFe2WCl2O7,2.3076923076923075,1.0658774200423862
CrystalFlow-gen,formula_Y2Co7Si3_relaxed.cif,0.0007029027,-1.3357993389187858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Co7Si3_relaxed.cif,-0.53184783,Y2Co7Si3,7.166666666666667,1.2133516482134197
CrystalFlow-gen,formula_YMg5SiGe_relaxed.cif,-0.0010166429,-0.0412470133979108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMg5SiGe_relaxed.cif,-0.3042404,YMg5SiGe,5.75,1.984313483298443
CrystalFlow-gen,formula_Y2Ga3Ge4Ir3_relaxed.cif,0.0002695322,-0.6598360075854247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Ga3Ge4Ir3_relaxed.cif,-0.63399976,Y2Ga3Ge4Ir3,5.083333333333333,1.6051133570215186
CrystalFlow-gen,formula_YIr2_relaxed.cif,-0.000370726,-6.723858506578996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YIr2_relaxed.cif,-0.75409853,YIr2,6.0,4.242640687119285
CrystalFlow-gen,formula_Zn2InCuTe4_relaxed.cif,0.99554,-9.160326700460446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2InCuTe4_relaxed.cif,-0.41808537,Zn2InCuTe4,4.0,0.0
CrystalFlow-gen,formula_YMg3_relaxed.cif,-0.00017340481,-0.0992351611727852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMg3_relaxed.cif,-0.06468953,YMg3,10.625,1.2183492931011204
CrystalFlow-gen,formula_WSe3_relaxed.cif,0.18199869,-5.334492480454947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_WSe3_relaxed.cif,0.25931817,WSe3,4.5,1.5
CrystalFlow-gen,formula_Yb7Si7Pd6_relaxed.cif,0.000708092,-1.354345928481289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb7Si7Pd6_relaxed.cif,-0.8322393,Yb7Si7Pd6,4.9,2.046948949045872
CrystalFlow-gen,formula_VSi3_relaxed.cif,-0.0007012449,-0.0996964359958607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VSi3_relaxed.cif,-0.32683355,VSi3,5.75,1.2332207155790618
CrystalFlow-gen,formula_YGaGe_relaxed.cif,-0.0008543059,-1.9863209869161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YGaGe_relaxed.cif,-0.67252433,YGaGe,4.5,1.5
CrystalFlow-gen,formula_Zn2O3_relaxed.cif,0.99969923,-0.4628654928042245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2O3_relaxed.cif,-1.2631276,Zn2O3,2.6,2.0591260281974
CrystalFlow-gen,formula_YSn3_relaxed.cif,-0.0004444979,-0.9779776248781786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSn3_relaxed.cif,-0.45722982,YSn3,4.0,0.0
CrystalFlow-gen,formula_Yb4Ge_relaxed.cif,0.00048470125,-5.8558978434468426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4Ge_relaxed.cif,-0.38459456,Yb4Ge,2.8,2.1354156504062622
CrystalFlow-gen,formula_Yb(GaCu)6_relaxed.cif,-0.0019152164,-0.0184183927411441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb(GaCu)6_relaxed.cif,-0.26314765,Yb(GaCu)6,7.230769230769231,2.721816309685251
CrystalFlow-gen,formula_Y2GaHg_relaxed.cif,-0.0020014644,-8.246790112088279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2GaHg_relaxed.cif,-0.58945274,Y2GaHg,8.0,0.0
CrystalFlow-gen,formula_V5O2F11_relaxed.cif,1.0015703,-0.2307285194591096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5O2F11_relaxed.cif,-3.0170124,V5O2F11,2.9444444444444446,1.3933262448871613
CrystalFlow-gen,formula_YNb4Cu4Si3_relaxed.cif,-0.000108629465,-1.0751366477988805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YNb4Cu4Si3_relaxed.cif,-0.3749894,YNb4Cu4Si3,5.583333333333333,1.9346977943739831
CrystalFlow-gen,formula_Zn2AgRh_relaxed.cif,-0.0009549074,-1.2972195755060922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2AgRh_relaxed.cif,-0.21965659,Zn2AgRh,8.0,0.0
CrystalFlow-gen,formula_YTi4(CuO4)3_relaxed.cif,0.9979267,-0.1448214532632751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTi4(CuO4)3_relaxed.cif,-2.7242734,YTi4(CuO4)3,2.8,1.4000000000000001
CrystalFlow-gen,formula_ZnCu_relaxed.cif,-0.0012099035,-1.33443779902994e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCu_relaxed.cif,-0.080969125,ZnCu,12.0,0.0
CrystalFlow-gen,formula_YMg2MoC5_relaxed.cif,0.0006603673,-0.4428318806519322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMg2MoC5_relaxed.cif,-0.10154884,YMg2MoC5,2.3333333333333335,1.699673171197595
CrystalFlow-gen,formula_Y2SnMo_relaxed.cif,-0.0004684925,-1.4229956573515143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2SnMo_relaxed.cif,-0.1335816,Y2SnMo,8.0,0.0
CrystalFlow-gen,formula_Zr2Al9Fe2Ru_relaxed.cif,0.0005773306,-0.8178557168899736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Al9Fe2Ru_relaxed.cif,-0.48747247,Zr2Al9Fe2Ru,6.357142857142857,2.9424757034351403
CrystalFlow-gen,formula_Yb5As5Pd6_relaxed.cif,0.00049224123,-9.074985739911017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb5As5Pd6_relaxed.cif,-1.0094912,Yb5As5Pd6,3.8125,1.87812240016459
CrystalFlow-gen,formula_YZrPt2_relaxed.cif,-0.0009435974,-5.8886891177683694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZrPt2_relaxed.cif,-1.1505622,YZrPt2,8.0,1.0
CrystalFlow-gen,formula_YZnPd2_relaxed.cif,-0.0004830025,-1.3220716416741425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZnPd2_relaxed.cif,-0.7652359,YZnPd2,8.0,0.0
CrystalFlow-gen,formula_VSiMoC_relaxed.cif,4.3340027e-05,-2.145370937837574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VSiMoC_relaxed.cif,-0.36739236,VSiMoC,5.0,2.23606797749979
CrystalFlow-gen,formula_YUCo10Ge_relaxed.cif,-0.0008950494,-0.0648524088421067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YUCo10Ge_relaxed.cif,-0.18397872,YUCo10Ge,6.076923076923077,2.5256084860587698
CrystalFlow-gen,formula_YbCeAu2_relaxed.cif,0.00040994957,-0.0552574692953162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbCeAu2_relaxed.cif,-0.7775924,YbCeAu2,12.0,0.0
CrystalFlow-gen,formula_YGa3_relaxed.cif,-0.0012189858,-4.4683721287511866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YGa3_relaxed.cif,-0.557546,YGa3,12.0,0.0
CrystalFlow-gen,formula_YbAgSe2_relaxed.cif,0.00036671013,-0.2504797753662544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbAgSe2_relaxed.cif,-1.0330455,YbAgSe2,3.5,1.6583123951777
CrystalFlow-gen,formula_YC2_relaxed.cif,0.0014858842,-1.0075838112947015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YC2_relaxed.cif,-0.25274795,YC2,3.0,2.449489742783178
CrystalFlow-gen,formula_Y3Pt11_relaxed.cif,-0.0011733621,-0.1987669296650293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Pt11_relaxed.cif,-0.8052535,Y3Pt11,8.5,2.026608708444444
CrystalFlow-gen,formula_V3FeN4_relaxed.cif,-0.00062729046,-0.2382596098159041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3FeN4_relaxed.cif,-0.87938786,V3FeN4,5.75,0.4330127018922193
CrystalFlow-gen,formula_Y5Fe3SbRu_relaxed.cif,-0.0003592819,-1.4460836851450882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Fe3SbRu_relaxed.cif,-0.3779124,Y5Fe3SbRu,3.1,1.8138357147217055
CrystalFlow-gen,formula_VGaIr2_relaxed.cif,-0.0008470416,-7.652500423136699e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VGaIr2_relaxed.cif,-0.5429944,VGaIr2,12.0,0.0
CrystalFlow-gen,formula_YbHoRh2_relaxed.cif,-0.0005893931,-6.597674225918333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbHoRh2_relaxed.cif,-0.78731954,YbHoRh2,8.0,0.0
CrystalFlow-gen,formula_Y2GePBr_relaxed.cif,-0.00055867434,-0.4004285853312327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2GePBr_relaxed.cif,-1.4074796,Y2GePBr,2.8,1.8330302779823362
CrystalFlow-gen,formula_Yb2GaIr_relaxed.cif,-0.0011939928,-0.906714963150396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2GaIr_relaxed.cif,-0.51918584,Yb2GaIr,8.0,0.0
CrystalFlow-gen,formula_Y2HgAs_relaxed.cif,-0.0010899492,-0.8187787417159269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2HgAs_relaxed.cif,-0.901412,Y2HgAs,11.5,0.8660254037844386
CrystalFlow-gen,formula_ZnCu3(PbSe2)2_relaxed.cif,1.0012769,-0.7218820654851108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCu3(PbSe2)2_relaxed.cif,-0.3685004,ZnCu3(PbSe2)2,4.3,1.552417469626002
CrystalFlow-gen,formula_Y5HSeBrCl8_relaxed.cif,0.9994937,-1.6060906357737723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5HSeBrCl8_relaxed.cif,-2.3309948,Y5HSeBrCl8,2.75,1.299038105676658
CrystalFlow-gen,formula_V3Os_relaxed.cif,-0.0012481175,-1.5565087395638017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3Os_relaxed.cif,-0.2689386,V3Os,8.0,0.0
CrystalFlow-gen,formula_YbMgTl2_relaxed.cif,-0.00016301498,-6.839668092504034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbMgTl2_relaxed.cif,-0.25621998,YbMgTl2,8.0,0.0
CrystalFlow-gen,formula_Yb3Al5(GaNi)2_relaxed.cif,-0.0005591661,-0.5044399017027258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Al5(GaNi)2_relaxed.cif,-0.49534735,Yb3Al5(GaNi)2,3.9166666666666665,1.846543317180028
CrystalFlow-gen,formula_Y10InSn6B_relaxed.cif,-0.0010006428,-0.0154713581245542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y10InSn6B_relaxed.cif,-0.69348705,Y10InSn6B,4.0,2.2852182001336816
CrystalFlow-gen,formula_Y2Ni5Bi2O11_relaxed.cif,1.0014366,-0.0605886135721343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Ni5Bi2O11_relaxed.cif,-1.8270835,Y2Ni5Bi2O11,3.35,1.2359207094308275
CrystalFlow-gen,formula_Zn4CdS5_relaxed.cif,1.0006604,-0.8629443036053285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn4CdS5_relaxed.cif,-1.0140465,Zn4CdS5,3.6,1.019803902718557
CrystalFlow-gen,formula_YHgS2_relaxed.cif,0.9996412,-3.8918759409155976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YHgS2_relaxed.cif,-1.5746502,YHgS2,4.0,1.4142135623730951
CrystalFlow-gen,formula_VCu_relaxed.cif,-0.000650838,-5.4344526044931983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VCu_relaxed.cif,0.02463226,VCu,8.0,0.0
CrystalFlow-gen,formula_YCu7(NiAg)2_relaxed.cif,0.00083514303,-0.026209607094867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCu7(NiAg)2_relaxed.cif,-0.11231977,YCu7(NiAg)2,7.583333333333333,1.4409680388158819
CrystalFlow-gen,formula_YSi3Ni_relaxed.cif,-0.0004896149,-0.229746364589064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSi3Ni_relaxed.cif,-0.68058527,YSi3Ni,7.2,3.4292856398964493
CrystalFlow-gen,formula_YbGa3_relaxed.cif,-0.001660049,-1.117269473558334e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbGa3_relaxed.cif,-0.4624524,YbGa3,12.0,0.0
CrystalFlow-gen,formula_Y11As9_relaxed.cif,-0.0022645034,-0.0828994829503906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y11As9_relaxed.cif,-1.435795,Y11As9,4.8,1.0295630140987
CrystalFlow-gen,formula_V4O8F7_relaxed.cif,1.002795,-2.1540379239787275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4O8F7_relaxed.cif,-2.2902768,V4O8F7,1.263157894736842,0.5469634129164876
CrystalFlow-gen,formula_YPd_relaxed.cif,-9.725243e-05,-1.1475876548430026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YPd_relaxed.cif,-0.8744395,YPd,8.0,0.0
CrystalFlow-gen,formula_Zr10Al3BPCN2_relaxed.cif,1.2423843e-05,-0.3227126622000801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr10Al3BPCN2_relaxed.cif,-0.92660546,Zr10Al3BPCN2,2.611111111111111,1.7993483045224052
CrystalFlow-gen,formula_YbMg3Pd2_relaxed.cif,-0.0015063435,-4.357821971314176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbMg3Pd2_relaxed.cif,-0.56780213,YbMg3Pd2,6.0,2.8284271247461903
CrystalFlow-gen,formula_YbAl2Bi_relaxed.cif,0.0005043186,-0.3058207550515035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbAl2Bi_relaxed.cif,-0.3698961,YbAl2Bi,5.75,3.139134700306227
CrystalFlow-gen,formula_Y3Zr3(CoO6)2_relaxed.cif,1.001742,-0.1670267592133134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Zr3(CoO6)2_relaxed.cif,-3.3037188,Y3Zr3(CoO6)2,3.4,1.4628738838327795
CrystalFlow-gen,formula_V5O11_relaxed.cif,0.9953437,-1.310981066203556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5O11_relaxed.cif,-2.2263794,V5O11,2.3125,1.529654781315052
CrystalFlow-gen,formula_Yb10Al5SiC3N_relaxed.cif,0.0011464134,-0.197022153713167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb10Al5SiC3N_relaxed.cif,-0.39828742,Yb10Al5SiC3N,1.55,0.5894913061275798
CrystalFlow-gen,formula_Y3Si9(NiRu3)2_relaxed.cif,-0.0010218024,-0.0216261152013182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Si9(NiRu3)2_relaxed.cif,-0.80166554,Y3Si9(NiRu3)2,4.35,1.4239030865898146
CrystalFlow-gen,formula_YbNd_relaxed.cif,0.0006811097,-7.833943765193228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbNd_relaxed.cif,0.01620759,YbNd,12.0,0.0
CrystalFlow-gen,formula_Y2AgCl7_relaxed.cif,1.0019556,-0.3504990524903647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2AgCl7_relaxed.cif,-2.3078308,Y2AgCl7,2.9,1.374772708486752
CrystalFlow-gen,formula_V5CrO12_relaxed.cif,0.9997226,-0.4041778620614956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5CrO12_relaxed.cif,-2.3623402,V5CrO12,2.3333333333333335,1.452966314513558
CrystalFlow-gen,formula_Zn3Si2CN8_relaxed.cif,1.0000954,-0.2871466645787051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3Si2CN8_relaxed.cif,-0.37046778,Zn3Si2CN8,1.7857142857142858,0.860113898485164
CrystalFlow-gen,formula_ZnBi(PbO3)2_relaxed.cif,0.9975834,-3.0907058864785624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnBi(PbO3)2_relaxed.cif,-1.4592017,ZnBi(PbO3)2,2.9,1.57797338380595
CrystalFlow-gen,formula_ZnRh_relaxed.cif,-0.0019531734,-4.2718981810114206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnRh_relaxed.cif,-0.42489186,ZnRh,8.0,0.0
CrystalFlow-gen,formula_YMnFeCo9_relaxed.cif,-0.0017262436,-0.0250413684686082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMnFeCo9_relaxed.cif,-0.03080669,YMnFeCo9,7.0,3.2914029430219167
CrystalFlow-gen,formula_V7O10F_relaxed.cif,0.9987643,-2.883303008760063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V7O10F_relaxed.cif,-2.4817288,V7O10F,4.111111111111111,1.4098419489388356
CrystalFlow-gen,formula_YGaSe2_relaxed.cif,0.9973419,-0.0688255432510627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YGaSe2_relaxed.cif,-1.4389545,YGaSe2,6.0,0.0
CrystalFlow-gen,formula_VCrO4_relaxed.cif,-0.0013013482,-0.55747115335149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VCrO4_relaxed.cif,-2.1888993,VCrO4,2.5,1.3844373104863459
CrystalFlow-gen,formula_VFe2_relaxed.cif,-0.0016334653,1.6435271819033792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VFe2_relaxed.cif,-0.17274883,VFe2,8.0,0.0
CrystalFlow-gen,formula_Yb3Si5Ag4_relaxed.cif,0.000106010586,-0.0428234601991381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Si5Ag4_relaxed.cif,-0.37423277,Yb3Si5Ag4,4.916666666666667,2.5644470922381863
CrystalFlow-gen,formula_Y2CuAg_relaxed.cif,-0.00017813593,-7.075872456551093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2CuAg_relaxed.cif,-0.26148057,Y2CuAg,8.0,0.0
CrystalFlow-gen,formula_Y_relaxed.cif,-0.0009338334,-1.011736333864724e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y_relaxed.cif,0.030484393,Y,7.0,1.8708286933869707
CrystalFlow-gen,formula_YbTm4Se4O3_relaxed.cif,1.0003234,-0.7119733308827256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbTm4Se4O3_relaxed.cif,-2.8378403,YbTm4Se4O3,2.8333333333333335,0.9860132971832694
CrystalFlow-gen,formula_Y7Cl9_relaxed.cif,0.0001944676,-0.0415536909563476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y7Cl9_relaxed.cif,-2.0937223,Y7Cl9,3.875,0.7806247497997998
CrystalFlow-gen,formula_Y5Mn2CrNiB3Ir8_relaxed.cif,-0.0008565411,-2.0406496236855025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Mn2CrNiB3Ir8_relaxed.cif,-0.64404404,Y5Mn2CrNiB3Ir8,3.75,2.3637893307145625
CrystalFlow-gen,formula_VCr3(CuSe4)2_relaxed.cif,-0.0028997697,-1.11394151976837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VCr3(CuSe4)2_relaxed.cif,-0.68983626,VCr3(CuSe4)2,4.357142857142857,1.171515676204052
CrystalFlow-gen,formula_Y2MgNi5H6_relaxed.cif,-0.0003014095,-0.07342484122986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2MgNi5H6_relaxed.cif,-0.4577915,Y2MgNi5H6,2.5,0.823754471047914
CrystalFlow-gen,formula_VZn2Cr2GaS8_relaxed.cif,-0.0015773922,-0.0275229922197227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VZn2Cr2GaS8_relaxed.cif,-0.90388274,VZn2Cr2GaS8,3.4285714285714284,1.3477115902938006
CrystalFlow-gen,formula_YbHgPt2_relaxed.cif,-0.00030137599,-5.290766654904625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbHgPt2_relaxed.cif,-0.74607146,YbHgPt2,12.0,0.0
CrystalFlow-gen,formula_YScRe(IO3)2_relaxed.cif,1.0011494,-0.6393548645035674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YScRe(IO3)2_relaxed.cif,-2.5493555,YScRe(IO3)2,2.6363636363636362,1.7721444263289026
CrystalFlow-gen,formula_Y5In_relaxed.cif,-0.00068042055,-0.6662025979818452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5In_relaxed.cif,-0.14195314,Y5In,7.333333333333333,4.714045207910317
CrystalFlow-gen,formula_Y5Nb2(Pb2C)2_relaxed.cif,-0.00071039796,-0.5263107244809976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Nb2(Pb2C)2_relaxed.cif,-0.4560693,Y5Nb2(Pb2C)2,2.3846153846153846,0.737820234355803
CrystalFlow-gen,formula_Y4B3Pd2Pt7_relaxed.cif,-0.0014416091,-0.0322977184227511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4B3Pd2Pt7_relaxed.cif,-0.95122623,Y4B3Pd2Pt7,3.3125,2.39057393736316
CrystalFlow-gen,formula_VZnCuS3_relaxed.cif,0.0021169372,-1.0399281754101886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VZnCuS3_relaxed.cif,-0.957556,VZnCuS3,3.6666666666666665,0.4714045207910317
CrystalFlow-gen,formula_YbZr2TlF13_relaxed.cif,1.0020891,-0.5021632483877168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbZr2TlF13_relaxed.cif,-3.6437879,YbZr2TlF13,2.4705882352941178,1.7529016971472164
CrystalFlow-gen,formula_YV2O7_relaxed.cif,1.0015266,-1.2241198762474226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YV2O7_relaxed.cif,-2.6202588,YV2O7,2.2,1.7204650534085253
CrystalFlow-gen,formula_V4PtAu3_relaxed.cif,0.00016906857,-0.0326162037643954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4PtAu3_relaxed.cif,-0.1472704,V4PtAu3,10.5,1.5811388300841898
CrystalFlow-gen,formula_VF3_relaxed.cif,1.000218,-3.387067491318428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VF3_relaxed.cif,-3.1308553,VF3,3.0,1.7320508075688772
CrystalFlow-gen,formula_Y2GaOs_relaxed.cif,-0.0007574409,-0.9500135403504598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2GaOs_relaxed.cif,-0.4559432,Y2GaOs,4.5,1.5
CrystalFlow-gen,formula_ZnMoOs2_relaxed.cif,-0.0016984865,-5.734500815481455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnMoOs2_relaxed.cif,-0.009837359,ZnMoOs2,8.0,0.0
CrystalFlow-gen,formula_YSbAu_relaxed.cif,-0.0013843961,-0.0809714752356361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSbAu_relaxed.cif,-0.99939406,YSbAu,6.333333333333333,0.4714045207910317
CrystalFlow-gen,formula_Zr2Si3Ru4_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Si3Ru4_relaxed.cif,,Zr2Si3Ru4,,
CrystalFlow-gen,formula_Y3Ga5CoNi_relaxed.cif,-0.0015272759,-1.0457251448033642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Ga5CoNi_relaxed.cif,-0.6398174,Y3Ga5CoNi,3.6,1.624807680927192
CrystalFlow-gen,formula_Y2MgSc_relaxed.cif,-0.0009494573,-1.1755587259676353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2MgSc_relaxed.cif,0.019119784,Y2MgSc,8.0,0.0
CrystalFlow-gen,formula_Zn3Cu2Se3_relaxed.cif,1.0010409,-0.5763268174283446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3Cu2Se3_relaxed.cif,-0.45202377,Zn3Cu2Se3,5.0,1.8027756377319946
CrystalFlow-gen,formula_YTa2Ru_relaxed.cif,0.00021840632,-0.3100668629437232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTa2Ru_relaxed.cif,-0.26036006,YTa2Ru,6.5,0.8660254037844386
CrystalFlow-gen,formula_V3(CuAs)4_relaxed.cif,-0.00043220818,-0.0309729381263881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3(CuAs)4_relaxed.cif,-0.2944746,V3(CuAs)4,9.363636363636363,1.966664332071267
CrystalFlow-gen,formula_V6CuAg_relaxed.cif,-0.0011539832,-1.4873251689408645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V6CuAg_relaxed.cif,0.05014643,V6CuAg,4.5,4.330127018922194
CrystalFlow-gen,formula_Zn2(NiO3)3_relaxed.cif,1.002876,-0.0727817714346224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2(NiO3)3_relaxed.cif,-0.8176038,Zn2(NiO3)3,3.142857142857143,1.5518257844571735
CrystalFlow-gen,formula_Zn9S11_relaxed.cif,1.0007385,-0.986830390036476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn9S11_relaxed.cif,-1.0620877,Zn9S11,3.6,0.9165151389911681
CrystalFlow-gen,formula_Y3NbAgTe3O4_relaxed.cif,1.0012909,-4.636666781400272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3NbAgTe3O4_relaxed.cif,-2.3328142,Y3NbAgTe3O4,2.0833333333333335,0.9537935951882996
CrystalFlow-gen,formula_Yb3Si4Os3_relaxed.cif,0.0008261651,-4.417712793475356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Si4Os3_relaxed.cif,-0.53113085,Yb3Si4Os3,5.6,2.4979991993593593
CrystalFlow-gen,formula_V5Fe7(BSb)3_relaxed.cif,-0.0005618371,-1.7086183913268454e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5Fe7(BSb)3_relaxed.cif,-0.31999654,V5Fe7(BSb)3,3.0555555555555554,1.4326441064697364
CrystalFlow-gen,formula_V3GaC_relaxed.cif,0.00023149699,-0.3313140246413164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3GaC_relaxed.cif,-0.40101635,V3GaC,4.8,3.3105890714493698
CrystalFlow-gen,formula_YbNdMg2_relaxed.cif,0.00057399273,-1.393641070074982e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbNdMg2_relaxed.cif,-0.08459447,YbNdMg2,8.0,0.0
CrystalFlow-gen,formula_ZnGaSeS_relaxed.cif,0.999166,-1.0146333287494201e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnGaSeS_relaxed.cif,-0.65604883,ZnGaSeS,6.0,0.0
CrystalFlow-gen,formula_Y7HgIr2PdCl_relaxed.cif,-0.00031270087,-0.6383178521666399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y7HgIr2PdCl_relaxed.cif,-0.8930521,Y7HgIr2PdCl,4.333333333333333,1.178511301977579
CrystalFlow-gen,formula_Zn(InS2)2_relaxed.cif,0.99884415,-0.5174548419599615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn(InS2)2_relaxed.cif,-0.9838662,Zn(InS2)2,3.2142857142857144,1.1450871101343856
CrystalFlow-gen,formula_V3F7_relaxed.cif,1.0018224,-0.2034755989807496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3F7_relaxed.cif,-3.0517673,V3F7,3.4,1.562049935181331
CrystalFlow-gen,formula_Y2Sc3Ti3O12_relaxed.cif,0.0036560223,-5.041218724802413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Sc3Ti3O12_relaxed.cif,-3.60519,Y2Sc3Ti3O12,3.15,1.5580436450882884
CrystalFlow-gen,formula_Zn2IrRh_relaxed.cif,-0.0012472644,-1.1468338286378925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2IrRh_relaxed.cif,-0.30197823,Zn2IrRh,8.0,0.0
CrystalFlow-gen,formula_V4CrO7F4_relaxed.cif,1.0018305,-0.143806699705117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4CrO7F4_relaxed.cif,-2.5586932,V4CrO7F4,2.125,1.0532687216470449
CrystalFlow-gen,formula_Y3In8Co_relaxed.cif,-8.068979e-05,-1.7733959863726343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3In8Co_relaxed.cif,-0.38265276,Y3In8Co,6.0,3.8944404818493075
CrystalFlow-gen,formula_Zr10(SiRu)3_relaxed.cif,0.0010024048,-0.0453533324866179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr10(SiRu)3_relaxed.cif,-0.5938117,Zr10(SiRu)3,3.6875,1.5699820858850588
CrystalFlow-gen,formula_YFeGe3_relaxed.cif,-0.0017396323,-0.7895238823924152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YFeGe3_relaxed.cif,-0.5150124,YFeGe3,4.8,3.4292856398964493
CrystalFlow-gen,formula_WSe2_relaxed.cif,0.9918933,-0.30237138864754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_WSe2_relaxed.cif,-0.71088517,WSe2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Zr2Cu2MoS8_relaxed.cif,1.0024642,-0.087106555372001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Cu2MoS8_relaxed.cif,-1.2519614,Zr2Cu2MoS8,2.8461538461538463,1.4595127662315595
CrystalFlow-gen,formula_Zn4Te3Se_relaxed.cif,0.99839413,-0.0101427851704807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn4Te3Se_relaxed.cif,-0.5905976,Zn4Te3Se,4.0,0.0
CrystalFlow-gen,formula_YTi2Sb2O9_relaxed.cif,1.0010607,-6.366414532294386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTi2Sb2O9_relaxed.cif,-2.7407172,YTi2Sb2O9,1.9285714285714286,1.099628879881475
CrystalFlow-gen,formula_Y3Cd4As5_relaxed.cif,0.99944305,-0.371775305758397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Cd4As5_relaxed.cif,-0.7380675,Y3Cd4As5,4.416666666666667,1.1873172373979173
CrystalFlow-gen,formula_Y4Al2Ni3_relaxed.cif,-0.0008027628,-0.0284720755439578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4Al2Ni3_relaxed.cif,-0.5051148,Y4Al2Ni3,3.6666666666666665,1.4907119849998598
CrystalFlow-gen,formula_Zr2NbOs_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2NbOs_relaxed.cif,,Zr2NbOs,,
CrystalFlow-gen,formula_YMgS2_relaxed.cif,0.99824905,-1.3965944722393685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMgS2_relaxed.cif,-2.005434,YMgS2,6.0,0.0
CrystalFlow-gen,formula_V5Co2PS12_relaxed.cif,0.0023117438,-0.0318881061102422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5Co2PS12_relaxed.cif,-1.0578486,V5Co2PS12,3.2,1.503329637837291
CrystalFlow-gen,formula_ZnFeNi6_relaxed.cif,0.00050955266,-8.768437401285048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnFeNi6_relaxed.cif,-0.04984568,ZnFeNi6,12.0,0.0
CrystalFlow-gen,formula_Y5F13_relaxed.cif,1.0024759,-0.1648929421886152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5F13_relaxed.cif,-4.3226423,Y5F13,3.1666666666666665,1.3017082793177757
CrystalFlow-gen,formula_Zn(FeO2)2_relaxed.cif,0.99960554,-0.2543372904564496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn(FeO2)2_relaxed.cif,-1.6833763,Zn(FeO2)2,3.357142857142857,0.7178482586514923
CrystalFlow-gen,formula_V3O5F2_relaxed.cif,1.0008513,-0.1793872068326812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3O5F2_relaxed.cif,-2.5890212,V3O5F2,1.95,1.3219304066402287
CrystalFlow-gen,formula_Y3Fe3Sn4_relaxed.cif,-0.00013983995,-0.0253632132799518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Fe3Sn4_relaxed.cif,-0.3666802,Y3Fe3Sn4,3.9,2.211334438749598
CrystalFlow-gen,formula_Y13Pt2Rh_relaxed.cif,0.00013367459,-0.029799555052325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y13Pt2Rh_relaxed.cif,-0.47223017,Y13Pt2Rh,2.8125,1.9435389756832766
CrystalFlow-gen,formula_V3(CuO4)2_relaxed.cif,0.9992267,-0.268449413033746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3(CuO4)2_relaxed.cif,-1.9270511,V3(CuO4)2,2.3846153846153846,1.146128032750103
CrystalFlow-gen,formula_YbInPd2_relaxed.cif,-0.0008777678,-0.6942600115379434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbInPd2_relaxed.cif,-0.7817677,YbInPd2,7.5,1.5
CrystalFlow-gen,formula_Zn2TeO3_relaxed.cif,0.9982891,-1.9197742081161604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2TeO3_relaxed.cif,-1.4746064,Zn2TeO3,2.9166666666666665,0.8620067027323834
CrystalFlow-gen,formula_Yb3Sm2Ti2O13_relaxed.cif,0.9154595,-0.1948522234912372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Sm2Ti2O13_relaxed.cif,-3.0304315,Yb3Sm2Ti2O13,2.75,2.021756661915573
CrystalFlow-gen,formula_VOF5_relaxed.cif,1.0017794,-0.7738144399099003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VOF5_relaxed.cif,-2.0971553,VOF5,1.7142857142857142,1.0301575072754254
CrystalFlow-gen,formula_Y7P2ICl10_relaxed.cif,1.0004991,-0.0221017488555607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y7P2ICl10_relaxed.cif,-2.3265314,Y7P2ICl10,3.55,1.16081867662439
CrystalFlow-gen,formula_V4CrNiO12_relaxed.cif,1.0012118,-1.061753709375229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4CrNiO12_relaxed.cif,-2.1375127,V4CrNiO12,2.0555555555555554,1.5082079956109142
CrystalFlow-gen,formula_Y3Ag2As4S11_relaxed.cif,0.9996282,-1.4393391657871146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Ag2As4S11_relaxed.cif,-1.1130298,Y3Ag2As4S11,3.1,1.5459624833740306
CrystalFlow-gen,formula_Zr2CuAgWS7_relaxed.cif,-0.0013874397,-1.3657535495308353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2CuAgWS7_relaxed.cif,-1.2393881,Zr2CuAgWS7,3.1666666666666665,1.6749792701868151
CrystalFlow-gen,formula_ZnCdSe2_relaxed.cif,0.9991518,-0.3153834706511777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCdSe2_relaxed.cif,-0.6394009,ZnCdSe2,4.0,0.0
CrystalFlow-gen,formula_Y3Zn8CoRh3I5_relaxed.cif,0.9988276,-7.275414408381531e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Zn8CoRh3I5_relaxed.cif,-0.7356255,Y3Zn8CoRh3I5,3.6,1.8814887722226779
CrystalFlow-gen,formula_YPt5_relaxed.cif,-0.0010174066,-9.954771054220049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YPt5_relaxed.cif,-0.66754925,YPt5,12.0,0.0
CrystalFlow-gen,formula_Y13Ni6_relaxed.cif,-0.00034296513,-0.0148157220372141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y13Ni6_relaxed.cif,-0.29328853,Y13Ni6,3.263157894736842,1.8018150282761778
CrystalFlow-gen,formula_Zn3NiGe5As2_relaxed.cif,6.5498054e-05,-0.2655161664699906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3NiGe5As2_relaxed.cif,0.015526265,Zn3NiGe5As2,4.181818181818182,1.4658650451451907
CrystalFlow-gen,formula_Zn_relaxed.cif,-0.0011769459,-8.967038245312839e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn_relaxed.cif,0.0057662725,Zn,12.0,0.0
CrystalFlow-gen,formula_YSi2Pt_relaxed.cif,-0.0006241016,-0.090850533524212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSi2Pt_relaxed.cif,-0.90661144,YSi2Pt,4.75,1.7853571071357126
CrystalFlow-gen,formula_Zn(CdN)4_relaxed.cif,0.0009818375,-0.2136873996767387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn(CdN)4_relaxed.cif,0.43861446,Zn(CdN)4,3.111111111111111,0.8748897637790901
CrystalFlow-gen,formula_YCo2Sb_relaxed.cif,6.0230494e-05,-0.7433019076083289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCo2Sb_relaxed.cif,-0.42240614,YCo2Sb,3.9166666666666665,1.114924013354971
CrystalFlow-gen,formula_Zn2IrPd_relaxed.cif,-0.00019089505,-2.133343540242472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2IrPd_relaxed.cif,-0.38635588,Zn2IrPd,8.0,0.0
CrystalFlow-gen,formula_YCdRh2_relaxed.cif,-0.0013156086,-3.221599430470044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCdRh2_relaxed.cif,-0.57849324,YCdRh2,8.0,0.0
CrystalFlow-gen,formula_Y5Er4Te11_relaxed.cif,0.006899908,-0.0764149004429985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Er4Te11_relaxed.cif,-1.4867771,Y5Er4Te11,5.3,0.8426149773176358
CrystalFlow-gen,formula_Yb4In2Ag3_relaxed.cif,-0.0007619485,-0.5023012873096561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4In2Ag3_relaxed.cif,-0.43781573,Yb4In2Ag3,5.0,1.632993161855452
CrystalFlow-gen,formula_YGe3Rh_relaxed.cif,0.00063273683,-0.3414545360056981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YGe3Rh_relaxed.cif,-0.60078907,YGe3Rh,3.8,1.5999999999999999
CrystalFlow-gen,formula_YTe_relaxed.cif,-0.0010918528,-1.809692239815325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTe_relaxed.cif,-1.5079501,YTe,6.0,0.0
CrystalFlow-gen,formula_Y2ZnPd_relaxed.cif,-0.00075022504,-1.0284907736284244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2ZnPd_relaxed.cif,-0.6108154,Y2ZnPd,8.0,0.0
CrystalFlow-gen,formula_YScUO5_relaxed.cif,0.005071435,-0.4879293219281908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YScUO5_relaxed.cif,-3.8362174,YScUO5,4.0,2.0615528128088303
CrystalFlow-gen,formula_V4Cr8MoP4C_relaxed.cif,-0.0011444427,-0.0785380953356008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4Cr8MoP4C_relaxed.cif,-0.42941085,V4Cr8MoP4C,4.0,2.23606797749979
CrystalFlow-gen,formula_Zn2CrSnGeS8_relaxed.cif,0.99781835,-0.0559959830884573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2CrSnGeS8_relaxed.cif,-0.86305475,Zn2CrSnGeS8,2.769230769230769,1.049090899768143
CrystalFlow-gen,formula_VGeRh_relaxed.cif,-0.0005840361,-0.0714505023199275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VGeRh_relaxed.cif,-0.42731777,VGeRh,5.666666666666667,1.8856180831641267
CrystalFlow-gen,formula_YbSc(PbO3)2_relaxed.cif,0.9981518,-9.758333548811276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbSc(PbO3)2_relaxed.cif,-2.5648377,YbSc(PbO3)2,4.2,1.469693845669907
CrystalFlow-gen,formula_YbPr2In_relaxed.cif,-0.0010249056,-6.489267292417147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbPr2In_relaxed.cif,-0.2610367,YbPr2In,12.0,0.0
CrystalFlow-gen,formula_V3(OF3)2_relaxed.cif,1.0019543,-0.6642803438835035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3(OF3)2_relaxed.cif,-2.9084172,V3(OF3)2,2.0,0.7385489458759964
CrystalFlow-gen,formula_YMg2Rh3S8_relaxed.cif,0.9989903,-0.0464435356118995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMg2Rh3S8_relaxed.cif,-1.1803335,YMg2Rh3S8,3.5,1.4516001023501126
CrystalFlow-gen,formula_V5BO10_relaxed.cif,0.9989511,-0.1847327574591458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5BO10_relaxed.cif,-2.45009,V5BO10,2.625,1.3169567191065923
CrystalFlow-gen,formula_V5InS8_relaxed.cif,-0.000119403005,-0.0530261405068319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5InS8_relaxed.cif,-1.218013,V5InS8,3.4285714285714284,1.498298354528788
CrystalFlow-gen,formula_ZnGeTeAs_relaxed.cif,0.9968337,-1.0344191061435213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnGeTeAs_relaxed.cif,-0.26729617,ZnGeTeAs,3.25,0.82915619758885
CrystalFlow-gen,formula_YIr_relaxed.cif,0.00028879195,-3.5075536339575634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YIr_relaxed.cif,-0.7399217,YIr,12.0,0.0
CrystalFlow-gen,formula_Zn3SnWO8_relaxed.cif,1.0001229,-0.3927957767821913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3SnWO8_relaxed.cif,-1.9010481,Zn3SnWO8,3.1538461538461537,0.9483713850721502
CrystalFlow-gen,formula_Zr2CrF13_relaxed.cif,1.0013632,-1.4555877102315182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2CrF13_relaxed.cif,-3.3679986,Zr2CrF13,2.0625,1.4776988021921111
CrystalFlow-gen,formula_Zr10AlSn7_relaxed.cif,0.000986278,-0.0233054049335081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr10AlSn7_relaxed.cif,-0.516386,Zr10AlSn7,9.222222222222221,1.5112745009706048
CrystalFlow-gen,formula_Y5Zn5Ir2_relaxed.cif,-0.00035658106,-2.025804623926836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Zn5Ir2_relaxed.cif,-0.55131733,Y5Zn5Ir2,5.25,2.0866640042581523
CrystalFlow-gen,formula_Zr2AlSi2_relaxed.cif,0.00035299733,-0.0581797152102745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2AlSi2_relaxed.cif,-0.6467583,Zr2AlSi2,8.0,1.4142135623730951
CrystalFlow-gen,formula_Y3MgIn_relaxed.cif,-0.0009510666,-0.0073381598979363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3MgIn_relaxed.cif,-0.24719194,Y3MgIn,6.2,1.9390719429665315
CrystalFlow-gen,formula_YbHoMg4_relaxed.cif,-0.0010769926,-6.0742594406025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbHoMg4_relaxed.cif,-0.053595394,YbHoMg4,12.0,0.0
CrystalFlow-gen,formula_Zn(CrSe2)4_relaxed.cif,-0.0021643937,-0.0294197261087725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn(CrSe2)4_relaxed.cif,-0.56943387,Zn(CrSe2)4,3.769230769230769,0.890448992522325
CrystalFlow-gen,formula_Y2In_relaxed.cif,-0.00054670125,-4.89120565750915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2In_relaxed.cif,-0.39203322,Y2In,8.0,4.242640687119285
CrystalFlow-gen,formula_Y3Au_relaxed.cif,-0.0011591166,-2.5922470837876754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Au_relaxed.cif,-0.30829412,Y3Au,12.0,0.0
CrystalFlow-gen,formula_Yb2PrIn9_relaxed.cif,5.9321523e-05,-0.0106106865166637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2PrIn9_relaxed.cif,-0.39543986,Yb2PrIn9,12.0,0.0
CrystalFlow-gen,formula_V5(OF)6_relaxed.cif,1.0005143,-0.1041768125982335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5(OF)6_relaxed.cif,-2.7699592,V5(OF)6,2.7058823529411766,1.4043925160368613
CrystalFlow-gen,formula_YSbTe2_relaxed.cif,-0.0022199862,-0.6139415273428769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSbTe2_relaxed.cif,-1.0374124,YSbTe2,4.416666666666667,2.1778557242286634
CrystalFlow-gen,formula_YbMg3_relaxed.cif,-0.0009600781,-1.2477113279604736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbMg3_relaxed.cif,-0.026032552,YbMg3,12.0,0.0
CrystalFlow-gen,formula_ZnS_relaxed.cif,1.0010499,-0.252030074160577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnS_relaxed.cif,-1.1521842,ZnS,4.0,0.0
CrystalFlow-gen,formula_V3(FeO4)2_relaxed.cif,0.999308,-0.3605594542692798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3(FeO4)2_relaxed.cif,-2.1153579,V3(FeO4)2,3.0,1.7097008285302207
CrystalFlow-gen,formula_VNi8Ge3_relaxed.cif,0.00015103072,-9.033558655698505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VNi8Ge3_relaxed.cif,-0.26878124,VNi8Ge3,10.0,1.7795130420052185
CrystalFlow-gen,formula_Y2TiZnO6_relaxed.cif,0.99943507,-0.1684802691988712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2TiZnO6_relaxed.cif,-3.4004974,Y2TiZnO6,2.6,1.7435595774162695
CrystalFlow-gen,formula_VHg3Pt4_relaxed.cif,-0.00025504827,-0.0221918497612997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VHg3Pt4_relaxed.cif,-0.10153622,VHg3Pt4,8.5,3.2015621187164243
CrystalFlow-gen,formula_VFeO4_relaxed.cif,0.99942386,-1.7441127566080872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VFeO4_relaxed.cif,-1.9959239,VFeO4,2.25,1.0103629710818451
CrystalFlow-gen,formula_YLuCr8Si3C_relaxed.cif,-0.00087833405,-0.7539837678136391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YLuCr8Si3C_relaxed.cif,-0.26635382,YLuCr8Si3C,3.142857142857143,2.8499910490371434
CrystalFlow-gen,formula_YMgRh2_relaxed.cif,-0.00050514564,-7.457960701372986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMgRh2_relaxed.cif,-0.6794388,YMgRh2,8.0,0.0
CrystalFlow-gen,formula_VOsO4_relaxed.cif,0.00075497106,-2.3728541586757768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VOsO4_relaxed.cif,-1.5407579,VOsO4,2.3333333333333335,0.9428090415820634
CrystalFlow-gen,formula_YbIn3_relaxed.cif,-0.0005200356,-7.034935627730327e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbIn3_relaxed.cif,-0.39016747,YbIn3,12.0,0.0
CrystalFlow-gen,formula_YCrS4_relaxed.cif,0.0005892068,-0.2304714862711047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCrS4_relaxed.cif,-1.4829248,YCrS4,3.0,1.7320508075688772
CrystalFlow-gen,formula_Yb5Ge2Ir3_relaxed.cif,-0.000108312815,-0.0649181692409067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb5Ge2Ir3_relaxed.cif,-0.68532455,Yb5Ge2Ir3,4.7,3.5227829907617076
CrystalFlow-gen,formula_ZnAu3_relaxed.cif,0.0003848411,-0.2567808083305448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnAu3_relaxed.cif,-0.15693016,ZnAu3,12.0,0.0
CrystalFlow-gen,formula_ZnGePSe_relaxed.cif,0.99784994,-0.1145750843884383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnGePSe_relaxed.cif,-0.24203587,ZnGePSe,3.0,1.0
CrystalFlow-gen,formula_VCl4_relaxed.cif,1.0004131,-0.0597792458429117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VCl4_relaxed.cif,-1.5990878,VCl4,1.6,1.2
CrystalFlow-gen,formula_Yb2Zr4FeO13_relaxed.cif,0.9987954,-0.4302036675100452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2Zr4FeO13_relaxed.cif,-3.0793557,Yb2Zr4FeO13,2.7,1.307669683062202
CrystalFlow-gen,formula_YScZn2_relaxed.cif,-0.0013072416,-8.63708462341127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YScZn2_relaxed.cif,-0.38258785,YScZn2,8.0,0.0
CrystalFlow-gen,formula_Yb(AgAu)2_relaxed.cif,-0.0013618767,-0.9274688742241888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb(AgAu)2_relaxed.cif,-0.41130105,Yb(AgAu)2,6.0,1.6733200530681511
CrystalFlow-gen,formula_Y2Nb3O7_relaxed.cif,0.0014126487,-0.0861623436304145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Nb3O7_relaxed.cif,-3.0805867,Y2Nb3O7,3.8333333333333335,1.404358295529393
CrystalFlow-gen,formula_Zr2H3Se2O11_relaxed.cif,0.99836445,-2.6512551893510112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2H3Se2O11_relaxed.cif,-1.9391673,Zr2H3Se2O11,1.7777777777777777,1.4740554623801776
CrystalFlow-gen,formula_Y2GeSe_relaxed.cif,-0.0011281483,-0.1484806705575548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2GeSe_relaxed.cif,-1.5914129,Y2GeSe,6.0,0.0
CrystalFlow-gen,formula_YbZn2Si_relaxed.cif,-0.0006438121,-0.0234997900777157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbZn2Si_relaxed.cif,-0.39695394,YbZn2Si,5.416666666666667,2.2530843057659626
CrystalFlow-gen,formula_YbThCd2_relaxed.cif,-0.0014058314,-5.74070370122476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbThCd2_relaxed.cif,-0.21466969,YbThCd2,8.0,0.0
CrystalFlow-gen,formula_Yb2(AuO)3_relaxed.cif,-0.001506988,-2.3096361941725823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2(AuO)3_relaxed.cif,-1.9013969,Yb2(AuO)3,2.75,1.8540496217739157
CrystalFlow-gen,formula_YCu2Si3_relaxed.cif,0.00028804317,-0.1084437128172386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCu2Si3_relaxed.cif,-0.41494885,YCu2Si3,6.166666666666667,2.2669117514559076
CrystalFlow-gen,formula_Y3Mg2H9_relaxed.cif,-0.001795128,-0.0202557641571429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Mg2H9_relaxed.cif,-0.6196916,Y3Mg2H9,4.714285714285714,2.630278948503139
CrystalFlow-gen,formula_Y2NiOs_relaxed.cif,-0.00046806782,-6.61260323914127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2NiOs_relaxed.cif,-0.24958667,Y2NiOs,8.0,0.0
CrystalFlow-gen,formula_V4F15_relaxed.cif,1.0019621,-2.2303203068110435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4F15_relaxed.cif,-2.993885,V4F15,1.894736842105263,1.0708942078618846
CrystalFlow-gen,formula_YbLuAg2_relaxed.cif,-0.0005290732,-5.5337081779016265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbLuAg2_relaxed.cif,-0.37756962,YbLuAg2,8.0,0.0
CrystalFlow-gen,formula_Y2Se5_relaxed.cif,1.0010253,-0.3236797882525312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Se5_relaxed.cif,-1.5669124,Y2Se5,4.571428571428571,1.1780301787479033
CrystalFlow-gen,formula_Y2CuAs2Se_relaxed.cif,-0.0009575896,-0.6226719693809635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2CuAs2Se_relaxed.cif,-1.2186873,Y2CuAs2Se,3.6666666666666665,2.560381915956203
CrystalFlow-gen,formula_Zn3Tc_relaxed.cif,-0.00077079237,-1.451350214136356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3Tc_relaxed.cif,-0.074160874,Zn3Tc,12.0,0.0
CrystalFlow-gen,formula_Zr2Al5_relaxed.cif,0.0021833032,-0.5038780050282295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Al5_relaxed.cif,-0.50855875,Zr2Al5,10.285714285714286,1.2777531299998799
CrystalFlow-gen,formula_VOF_relaxed.cif,1.0008003,-0.2226274854549978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VOF_relaxed.cif,-2.6739225,VOF,2.5,0.5
CrystalFlow-gen,formula_V5CoO8_relaxed.cif,0.99875784,-0.0800748193640914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5CoO8_relaxed.cif,-2.291649,V5CoO8,4.285714285714286,0.8806305718527108
CrystalFlow-gen,formula_Zr2H4CO7_relaxed.cif,0.99895763,-1.4079627990196744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2H4CO7_relaxed.cif,-2.265664,Zr2H4CO7,1.9285714285714286,1.4374722712498647
CrystalFlow-gen,formula_V3Pd_relaxed.cif,-0.00044120848,-2.368799899283456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3Pd_relaxed.cif,-0.13139617,V3Pd,8.0,0.0
CrystalFlow-gen,formula_YAs2Se_relaxed.cif,0.9958842,-1.4558267663018318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAs2Se_relaxed.cif,-1.1365393,YAs2Se,3.75,1.299038105676658
CrystalFlow-gen,formula_YTm2FeSi3_relaxed.cif,7.326156e-05,-1.0882816144821617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTm2FeSi3_relaxed.cif,-0.73727334,YTm2FeSi3,4.714285714285714,2.710523708715754
CrystalFlow-gen,formula_YTm3_relaxed.cif,-0.00052078813,-0.0125814998534961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTm3_relaxed.cif,0.007784158,YTm3,12.0,0.0
CrystalFlow-gen,formula_V6O11_relaxed.cif,0.9984138,-0.1273711223080266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V6O11_relaxed.cif,-2.438553,V6O11,2.5294117647058822,1.0910139406465533
CrystalFlow-gen,formula_V4O3F13_relaxed.cif,1.001343,-0.3963334145215106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4O3F13_relaxed.cif,-2.6630476,V4O3F13,1.55,0.5894913061275798
CrystalFlow-gen,formula_WO3_relaxed.cif,1.0001988,-1.5429912932069203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_WO3_relaxed.cif,-2.1008391,WO3,2.375,1.4086784586980805
CrystalFlow-gen,formula_Zn(CrS2)4_relaxed.cif,-0.004022602,-1.7013889698565357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn(CrS2)4_relaxed.cif,-0.97153926,Zn(CrS2)4,4.153846153846154,1.2917581249035897
CrystalFlow-gen,formula_Yb7Sb7Au6_relaxed.cif,0.00018142164,-5.2291398760347896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb7Sb7Au6_relaxed.cif,-0.8938627,Yb7Sb7Au6,4.65,1.7965244223221681
CrystalFlow-gen,formula_Yb2MnBi3H4_relaxed.cif,-0.0006864816,-0.023230587825698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2MnBi3H4_relaxed.cif,-0.45819882,Yb2MnBi3H4,3.0,2.3664319132398464
CrystalFlow-gen,formula_YbHg2_relaxed.cif,-0.0005135983,-5.8934078711674484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbHg2_relaxed.cif,-0.50525534,YbHg2,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_WC_relaxed.cif,0.0009501688,-0.2647900341049553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_WC_relaxed.cif,-0.07761108,WC,5.0,0.0
CrystalFlow-gen,formula_YLuAu2_relaxed.cif,-0.00045354664,-0.0124695968598158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YLuAu2_relaxed.cif,-0.8415649,YLuAu2,12.0,0.0
CrystalFlow-gen,formula_YSiNi2Ge_relaxed.cif,-0.00032095984,-0.0466399400923969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSiNi2Ge_relaxed.cif,-0.7671486,YSiNi2Ge,6.8,4.621688003316537
CrystalFlow-gen,formula_Y(RhO2)3_relaxed.cif,0.99823105,-0.3551500833770241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y(RhO2)3_relaxed.cif,-1.7825242,Y(RhO2)3,3.15,1.2359207094308273
CrystalFlow-gen,formula_YbSn2_relaxed.cif,0.0004506521,-1.4075561977379982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbSn2_relaxed.cif,-0.489913,YbSn2,7.0,3.7416573867739413
CrystalFlow-gen,formula_Yb3Y3Ga2_relaxed.cif,-0.0013145395,-1.1715764315917097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Y3Ga2_relaxed.cif,-0.31467193,Yb3Y3Ga2,6.625,1.7275343701356567
CrystalFlow-gen,formula_V5Si2_relaxed.cif,-0.00077518076,-0.303783787215688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5Si2_relaxed.cif,-0.54509366,V5Si2,4.571428571428571,3.499271061118826
CrystalFlow-gen,formula_ZnAu2_relaxed.cif,7.659197e-06,-0.2839071748605603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnAu2_relaxed.cif,-0.16167328,ZnAu2,9.333333333333334,0.4714045207910317
CrystalFlow-gen,formula_ZnFeC2O5_relaxed.cif,0.99734473,-0.9925755944224172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnFeC2O5_relaxed.cif,-1.4724476,ZnFeC2O5,1.7777777777777777,1.0304020550550783
CrystalFlow-gen,formula_Y5Be(TeO6)2_relaxed.cif,1.0005127,-3.2295054847185285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Be(TeO6)2_relaxed.cif,-3.075962,Y5Be(TeO6)2,2.25,1.2196310917650468
CrystalFlow-gen,formula_Y3In2GaSbAs2S11_relaxed.cif,1.0001093,-2.01992150876194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3In2GaSbAs2S11_relaxed.cif,-1.2789894,Y3In2GaSbAs2S11,2.9,1.7
CrystalFlow-gen,formula_YMn2H4O7_relaxed.cif,0.999146,-0.3650411662234062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMn2H4O7_relaxed.cif,-2.0031645,YMn2H4O7,1.6428571428571428,1.3942300925673667
CrystalFlow-gen,formula_Yb2CdGa_relaxed.cif,-0.0012107752,-6.35722529259676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2CdGa_relaxed.cif,-0.4314741,Yb2CdGa,8.0,0.0
CrystalFlow-gen,formula_Y6I11_relaxed.cif,0.0024094433,-6.850159604655505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y6I11_relaxed.cif,-1.2075282,Y6I11,3.6470588235294117,1.3258150199511347
CrystalFlow-gen,formula_Y5Si2C_relaxed.cif,-0.0009774901,-0.0305494648654619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Si2C_relaxed.cif,-0.5531845,Y5Si2C,2.5,1.8027756377319946
CrystalFlow-gen,formula_Y2Cu3Ag_relaxed.cif,0.0008672215,-0.0318533300953174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Cu3Ag_relaxed.cif,-0.2900847,Y2Cu3Ag,4.833333333333333,1.7716909687891083
CrystalFlow-gen,formula_ZnCr4O8_relaxed.cif,0.99521124,-0.1509105225780661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCr4O8_relaxed.cif,-1.9236641,ZnCr4O8,3.230769230769231,0.8904489925223251
CrystalFlow-gen,formula_YCd7_relaxed.cif,-0.0028013252,-0.0274118585267276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCd7_relaxed.cif,-0.1898282,YCd7,9.625,1.5761900266148114
CrystalFlow-gen,formula_ZnFeS2_relaxed.cif,-0.0009365082,-0.1959607903991478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnFeS2_relaxed.cif,-0.8738084,ZnFeS2,4.0,0.0
CrystalFlow-gen,formula_Y2Zn3Se5_relaxed.cif,0.0053361207,-1.0766378867606914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Zn3Se5_relaxed.cif,-1.1552776,Y2Zn3Se5,3.6,1.8
CrystalFlow-gen,formula_V6N2O7F3_relaxed.cif,0.99936044,-2.550872259656672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V6N2O7F3_relaxed.cif,-2.1500688,V6N2O7F3,3.0555555555555554,1.3528661846539913
CrystalFlow-gen,formula_Zr13NiPd5Pb_relaxed.cif,0.00051342696,-0.0119251411331425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr13NiPd5Pb_relaxed.cif,-0.42055535,Zr13NiPd5Pb,5.0,2.073644135332772
CrystalFlow-gen,formula_Yb2TeS_relaxed.cif,-0.00037443638,-5.517061305129017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2TeS_relaxed.cif,-2.1385744,Yb2TeS,6.0,0.0
CrystalFlow-gen,formula_Zn2Sn2P4W5_relaxed.cif,0.0017706081,-0.4766988316341827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2Sn2P4W5_relaxed.cif,-0.12760362,Zn2Sn2P4W5,4.153846153846154,1.4595127662315597
CrystalFlow-gen,formula_Y2ZnAg_relaxed.cif,-0.00068858266,-8.244833849441287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2ZnAg_relaxed.cif,-0.33877772,Y2ZnAg,8.0,0.0
CrystalFlow-gen,formula_Yb4Sn3Sb7Au6_relaxed.cif,0.0009146221,-0.369486270652179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4Sn3Sb7Au6_relaxed.cif,-0.55972064,Yb4Sn3Sb7Au6,4.65,1.49248115565993
CrystalFlow-gen,formula_YGa4_relaxed.cif,-0.0009255335,-8.16276091371154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YGa4_relaxed.cif,-0.47835836,YGa4,7.6,5.388877434122992
CrystalFlow-gen,formula_Y2Al3Ni2Pd_relaxed.cif,-0.0005765073,-8.501581296668408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Al3Ni2Pd_relaxed.cif,-0.6992037,Y2Al3Ni2Pd,4.5,1.6583123951777
CrystalFlow-gen,formula_Yb2Cr4O9_relaxed.cif,0.15986732,-0.1264632279653089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2Cr4O9_relaxed.cif,-2.6258292,Yb2Cr4O9,3.3333333333333335,1.8499249234015478
CrystalFlow-gen,formula_Y2Ti6Sb11_relaxed.cif,-0.00091938674,-0.6351566105063775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Ti6Sb11_relaxed.cif,-0.61634684,Y2Ti6Sb11,4.947368421052632,1.3168416845470319
CrystalFlow-gen,formula_VO_relaxed.cif,0.9384196,-1.367812036119722e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VO_relaxed.cif,-2.0270014,VO,6.0,0.0
CrystalFlow-gen,formula_Y9P3Pd4_relaxed.cif,0.0010367818,-0.0261759378429594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y9P3Pd4_relaxed.cif,-1.033968,Y9P3Pd4,3.9375,1.7488835724541527
CrystalFlow-gen,formula_YSiPt_relaxed.cif,-0.00033588707,-0.0652069506836394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSiPt_relaxed.cif,-1.2046037,YSiPt,4.666666666666667,3.2998316455372216
CrystalFlow-gen,formula_Y3Ir_relaxed.cif,-0.0003317967,-0.0346545412338482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Ir_relaxed.cif,-0.57666403,Y3Ir,3.8333333333333335,1.818118685772619
CrystalFlow-gen,formula_Yb2TlCd_relaxed.cif,-0.0017130524,-6.820467341096789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2TlCd_relaxed.cif,-0.45575845,Yb2TlCd,8.0,0.0
CrystalFlow-gen,formula_VCo(MoO4)2_relaxed.cif,-0.0017096587,-0.0535200470994189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VCo(MoO4)2_relaxed.cif,-2.0719225,VCo(MoO4)2,3.5,1.5545631755148024
CrystalFlow-gen,formula_Y(RuO5)2_relaxed.cif,0.9980923,-0.7400178950087554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y(RuO5)2_relaxed.cif,-1.5959657,Y(RuO5)2,1.7692307692307692,1.4225570776082255
CrystalFlow-gen,formula_Yb4SnPt11_relaxed.cif,-0.0004912615,-0.0225469881134228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4SnPt11_relaxed.cif,-0.86359227,Yb4SnPt11,7.625,1.653594569415369
CrystalFlow-gen,formula_Y2Co3Sn_relaxed.cif,-0.0010943934,-0.0280409916020458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Co3Sn_relaxed.cif,-0.108986855,Y2Co3Sn,6.833333333333333,2.266911751455907
CrystalFlow-gen,formula_YCu4Ag7_relaxed.cif,0.0006836057,-0.0139284736741166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCu4Ag7_relaxed.cif,-0.091824204,YCu4Ag7,7.333333333333333,3.197221015541813
CrystalFlow-gen,formula_Y8Sb11_relaxed.cif,-0.0018672831,-0.1551805826172189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y8Sb11_relaxed.cif,-1.0153536,Y8Sb11,6.842105263157895,0.7443229275647869
CrystalFlow-gen,formula_Zr2Cr2PtW_relaxed.cif,-0.00056870654,-0.029215669569908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Cr2PtW_relaxed.cif,0.16200098,Zr2Cr2PtW,9.0,4.242640687119285
CrystalFlow-gen,formula_Y2Ga9Cu_relaxed.cif,-0.001331374,-0.0242035042884533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Ga9Cu_relaxed.cif,-0.40803123,Y2Ga9Cu,5.333333333333333,2.6246692913372702
CrystalFlow-gen,formula_V3(TeO4)2_relaxed.cif,0.99882185,-1.3941067500107605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3(TeO4)2_relaxed.cif,-1.977002,V3(TeO4)2,2.923076923076923,1.6390212117432705
CrystalFlow-gen,formula_YGa2Pd_relaxed.cif,2.7962029e-05,-0.9498633423020872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YGa2Pd_relaxed.cif,-0.7835592,YGa2Pd,6.25,2.0463381929681126
CrystalFlow-gen,formula_Yb3NdErZn3P4_relaxed.cif,-8.241832e-05,-0.0818017837078471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3NdErZn3P4_relaxed.cif,-1.0074157,Yb3NdErZn3P4,3.8333333333333335,1.4624940645653537
CrystalFlow-gen,formula_Y5Si3_relaxed.cif,-0.00038160756,-0.9146712941816156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Si3_relaxed.cif,-0.69459975,Y5Si3,5.625,1.4947825928876748
CrystalFlow-gen,formula_Zr2In3Co2_relaxed.cif,-0.00055458397,-0.0420718020142145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2In3Co2_relaxed.cif,-0.26607344,Zr2In3Co2,3.142857142857143,1.4568627181693672
CrystalFlow-gen,formula_V3Cd4Se9_relaxed.cif,0.9998146,-0.1569607789517086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3Cd4Se9_relaxed.cif,-0.7456831,V3Cd4Se9,3.0625,0.899218410621135
CrystalFlow-gen,formula_Y2ThCl7_relaxed.cif,0.0013146773,-0.2188715051580196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2ThCl7_relaxed.cif,-2.464675,Y2ThCl7,4.0,1.8439088914585775
CrystalFlow-gen,formula_Zr2CrMo3_relaxed.cif,0.00057372823,-5.2237243279373894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2CrMo3_relaxed.cif,0.11156714,Zr2CrMo3,8.833333333333334,4.099457958749615
CrystalFlow-gen,formula_Yb(Cr2Si)5_relaxed.cif,-0.00087787583,-0.0467639975783122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb(Cr2Si)5_relaxed.cif,-0.14988756,Yb(Cr2Si)5,6.75,2.704163456597992
CrystalFlow-gen,formula_ZnNiF6_relaxed.cif,1.0013475,-1.4584566688377276e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnNiF6_relaxed.cif,-2.0117593,ZnNiF6,3.0,1.7320508075688772
CrystalFlow-gen,formula_Y5Cd2Si5_relaxed.cif,-0.0011185519,-1.691411033425355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Cd2Si5_relaxed.cif,-0.60059446,Y5Cd2Si5,4.166666666666667,1.404358295529393
CrystalFlow-gen,formula_Zn6Rh3O9F2_relaxed.cif,1.000772,-0.0796494973006997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn6Rh3O9F2_relaxed.cif,-1.5654038,Zn6Rh3O9F2,3.3,0.7810249675906654
CrystalFlow-gen,formula_ZnO3_relaxed.cif,1.0005125,-1.2447754225183862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnO3_relaxed.cif,-0.77418745,ZnO3,2.0,1.224744871391589
CrystalFlow-gen,formula_VBr3_relaxed.cif,0.9973085,-0.63334044356045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VBr3_relaxed.cif,-1.1928695,VBr3,2.0,1.224744871391589
CrystalFlow-gen,formula_Y6PbS13_relaxed.cif,1.0001141,-0.0721306606767344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y6PbS13_relaxed.cif,-1.9163103,Y6PbS13,3.85,2.17428149051589
CrystalFlow-gen,formula_YSc(PO3)2_relaxed.cif,1.0011522,-1.5743530883535477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSc(PO3)2_relaxed.cif,-3.053023,YSc(PO3)2,1.9,1.5132745950421556
CrystalFlow-gen,formula_Zr_relaxed.cif,0.0009214841,-1.6300124968485845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr_relaxed.cif,0.015415549,Zr,12.0,0.0
CrystalFlow-gen,formula_Zr2AgGe5_relaxed.cif,-7.638335e-05,-0.1978167674121196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2AgGe5_relaxed.cif,-0.4113044,Zr2AgGe5,5.875,1.964529205687714
CrystalFlow-gen,formula_Y2TiRh6_relaxed.cif,-0.0016273558,-0.046726538657123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2TiRh6_relaxed.cif,-0.6837678,Y2TiRh6,4.888888888888889,1.6629588385661962
CrystalFlow-gen,formula_VNi(PO4)2_relaxed.cif,0.9970267,-0.5567652668409173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VNi(PO4)2_relaxed.cif,-2.2641506,VNi(PO4)2,1.9166666666666667,1.4409680388158819
CrystalFlow-gen,formula_Yb4(MnGe)5_relaxed.cif,-0.00056412816,-0.0746653140699638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4(MnGe)5_relaxed.cif,-0.34734464,Yb4(MnGe)5,4.857142857142857,2.415933503612538
CrystalFlow-gen,formula_YIn(HO)7_relaxed.cif,0.9999883,-0.1712832542373863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YIn(HO)7_relaxed.cif,-1.8673869,YIn(HO)7,1.6875,1.6476782908080085
CrystalFlow-gen,formula_Y2CrWO8_relaxed.cif,1.0000876,-0.4602941008015571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2CrWO8_relaxed.cif,-2.869053,Y2CrWO8,2.4166666666666665,1.8008485654145259
CrystalFlow-gen,formula_YCo3Ni2_relaxed.cif,-0.0022744834,-7.915469633568407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCo3Ni2_relaxed.cif,-0.1899569,YCo3Ni2,7.333333333333333,2.560381915956203
CrystalFlow-gen,formula_YbNiBi_relaxed.cif,0.0030219816,-5.9407426747017633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbNiBi_relaxed.cif,-0.5590576,YbNiBi,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_VZn3(GaS4)2_relaxed.cif,0.055519342,-1.1410645471634244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VZn3(GaS4)2_relaxed.cif,-0.93865883,VZn3(GaS4)2,3.5,1.2955969390869324
CrystalFlow-gen,formula_YAl(VPd3)4_relaxed.cif,-8.3491206e-05,-0.1216247953355856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAl(VPd3)4_relaxed.cif,-0.45354682,YAl(VPd3)4,10.166666666666666,2.773886162848873
CrystalFlow-gen,formula_YSi2IrRh_relaxed.cif,0.00060967356,-0.1065396153965842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSi2IrRh_relaxed.cif,-0.96695423,YSi2IrRh,4.4,2.870540018881465
CrystalFlow-gen,formula_YCu4Ni_relaxed.cif,0.0011523701,6.515165372025862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCu4Ni_relaxed.cif,-0.24453923,YCu4Ni,7.0,1.0
CrystalFlow-gen,formula_VMo2_relaxed.cif,-0.0017041117,-6.711987326497202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VMo2_relaxed.cif,-0.029299662,VMo2,8.0,0.0
CrystalFlow-gen,formula_Yb3Ga4Au5_relaxed.cif,-0.00035455078,-0.0136093476010215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Ga4Au5_relaxed.cif,-0.69940245,Yb3Ga4Au5,5.416666666666667,2.7826346428439996
CrystalFlow-gen,formula_YEr2Cd_relaxed.cif,-0.0017322004,-0.6172728234667533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YEr2Cd_relaxed.cif,-0.13978517,YEr2Cd,12.0,0.0
CrystalFlow-gen,formula_Yb4Zn3NiPd2_relaxed.cif,-0.0004760176,-0.0289566671670338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4Zn3NiPd2_relaxed.cif,-0.5672817,Yb4Zn3NiPd2,3.7,2.1
CrystalFlow-gen,formula_YbGe3Rh_relaxed.cif,0.00035918877,-0.1575483695269804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbGe3Rh_relaxed.cif,-0.60388196,YbGe3Rh,5.2,5.5641710972974225
CrystalFlow-gen,formula_Y3Co5Ge4_relaxed.cif,0.0007174909,-0.3315727184744736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Co5Ge4_relaxed.cif,-0.57049966,Y3Co5Ge4,5.416666666666667,2.564447092238187
CrystalFlow-gen,formula_V3Sn_relaxed.cif,0.00069868565,-7.579966036202269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3Sn_relaxed.cif,-0.042441368,V3Sn,6.25,2.384848003542364
CrystalFlow-gen,formula_Yb3SmInGeSe8_relaxed.cif,0.99877167,-0.0566757594907997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3SmInGeSe8_relaxed.cif,-1.3641058,Yb3SmInGeSe8,2.7857142857142856,1.9704448891619604
CrystalFlow-gen,formula_V3F11_relaxed.cif,1.0024773,-0.8100018524313075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3F11_relaxed.cif,-3.0215886,V3F11,2.0,1.2535663410560174
CrystalFlow-gen,formula_YZn2Au_relaxed.cif,-0.0011235848,-7.563885590788347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZn2Au_relaxed.cif,-0.53724813,YZn2Au,8.0,0.0
CrystalFlow-gen,formula_ZnPtO2_relaxed.cif,-0.0015514679,-0.7725818646100413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnPtO2_relaxed.cif,-1.2135993,ZnPtO2,4.0,0.0
CrystalFlow-gen,formula_YMg2SiO6_relaxed.cif,1.0001268,-0.1178430828994771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMg2SiO6_relaxed.cif,-3.0574977,YMg2SiO6,2.65,1.710993863226867
CrystalFlow-gen,formula_Zn5OF7_relaxed.cif,1.0021749,-1.7840228321451472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn5OF7_relaxed.cif,-2.4138231,Zn5OF7,3.8461538461538463,1.0986812966989001
CrystalFlow-gen,formula_YIn2Sn_relaxed.cif,0.0010970309,-1.382009261037647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YIn2Sn_relaxed.cif,-0.42301834,YIn2Sn,8.0,2.0
CrystalFlow-gen,formula_YV3O7_relaxed.cif,0.99945104,-0.2227474816489306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YV3O7_relaxed.cif,-2.763386,YV3O7,2.4545454545454546,1.6160353486028343
CrystalFlow-gen,formula_Y2Ga4PdRh3_relaxed.cif,0.0002930276,-0.2005344696751551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Ga4PdRh3_relaxed.cif,-0.8260999,Y2Ga4PdRh3,5.1,1.57797338380595
CrystalFlow-gen,formula_VOF2_relaxed.cif,1.0012059,-0.224655914724203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VOF2_relaxed.cif,-2.844158,VOF2,1.8333333333333333,1.404358295529393
CrystalFlow-gen,formula_YbPaAu2_relaxed.cif,0.0005515665,-0.0035843805698958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbPaAu2_relaxed.cif,-0.5815677,YbPaAu2,12.0,0.0
CrystalFlow-gen,formula_VMoSe_relaxed.cif,-0.0012943745,-0.0927193739478869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VMoSe_relaxed.cif,0.08447252,VMoSe,8.0,0.0
CrystalFlow-gen,formula_Y2MgSb_relaxed.cif,-0.0007125363,-0.9081518381368984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2MgSb_relaxed.cif,-0.7066308,Y2MgSb,12.0,0.0
CrystalFlow-gen,formula_Zr2CrFeB2Ru3C_relaxed.cif,-0.00037269667,-0.191173145955489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2CrFeB2Ru3C_relaxed.cif,-0.42853317,Zr2CrFeB2Ru3C,3.7,1.1874342087037917
CrystalFlow-gen,formula_V4CrSe7Br3_relaxed.cif,0.0005735792,-1.3472484234982842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4CrSe7Br3_relaxed.cif,-0.96729195,V4CrSe7Br3,3.2666666666666666,1.2364824660660938
CrystalFlow-gen,formula_V7C_relaxed.cif,-0.0005809255,-0.3504992776205271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V7C_relaxed.cif,-0.24841034,V7C,4.1875,2.429473965697101
CrystalFlow-gen,formula_YZn(CdSe2)2_relaxed.cif,1.0001707,-0.1330852361364747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZn(CdSe2)2_relaxed.cif,-0.9123566,YZn(CdSe2)2,3.25,1.1989578808281798
CrystalFlow-gen,formula_YNbCuPbO5_relaxed.cif,0.9991373,-2.228276271766992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YNbCuPbO5_relaxed.cif,-2.4170759,YNbCuPbO5,2.111111111111111,1.5234788000891208
CrystalFlow-gen,formula_YErCo2_relaxed.cif,-0.0018344745,-1.048368155878791e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YErCo2_relaxed.cif,-0.14146817,YErCo2,8.0,0.0
CrystalFlow-gen,formula_YTlPd2_relaxed.cif,-0.0005287975,-8.75089259820782e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTlPd2_relaxed.cif,-0.66660774,YTlPd2,8.0,0.0
CrystalFlow-gen,formula_V6O7F5_relaxed.cif,0.99984956,-1.2121478989919965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V6O7F5_relaxed.cif,-2.7168489,V6O7F5,3.0,1.3333333333333333
CrystalFlow-gen,formula_YPbAu2_relaxed.cif,-0.00050442666,-6.01849854757225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YPbAu2_relaxed.cif,-0.58801836,YPbAu2,8.0,0.0
CrystalFlow-gen,formula_VFe3O8_relaxed.cif,0.99850106,-0.2067176573995694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VFe3O8_relaxed.cif,-1.5670277,VFe3O8,2.4166666666666665,1.0374916331657278
CrystalFlow-gen,formula_ZnInCu2SeS3_relaxed.cif,0.99890566,-0.1116154509769453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnInCu2SeS3_relaxed.cif,-0.7231771,ZnInCu2SeS3,2.875,0.5994789404140899
CrystalFlow-gen,formula_YbGa_relaxed.cif,-0.001392331,-7.270424759061055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbGa_relaxed.cif,-0.50581825,YbGa,8.0,0.0
CrystalFlow-gen,formula_YNbO5_relaxed.cif,0.9844272,-3.550369307879678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YNbO5_relaxed.cif,-2.8080342,YNbO5,2.142857142857143,1.64130361329658
CrystalFlow-gen,formula_YMoO4_relaxed.cif,0.999084,-0.3445833594398182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMoO4_relaxed.cif,-2.8303382,YMoO4,2.0833333333333335,1.4976833963009522
CrystalFlow-gen,formula_Y2MoPt3_relaxed.cif,-0.0020142794,-9.210660283864678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2MoPt3_relaxed.cif,-0.9084393,Y2MoPt3,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_YRhC3_relaxed.cif,0.00021398067,-0.8087926594430142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YRhC3_relaxed.cif,-0.13314126,YRhC3,2.6,1.8547236990991407
CrystalFlow-gen,formula_YGe(IrO4)2_relaxed.cif,0.00056453794,-0.1419418746797072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YGe(IrO4)2_relaxed.cif,-1.9009783,YGe(IrO4)2,2.5833333333333335,1.6562172428626494
CrystalFlow-gen,formula_VCrFe3NiO7_relaxed.cif,0.99920356,-0.0274562449042397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VCrFe3NiO7_relaxed.cif,-1.7343585,VCrFe3NiO7,4.615384615384615,0.9230769230769231
CrystalFlow-gen,formula_YZrV2O8_relaxed.cif,0.9995018,-1.8794024698459464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZrV2O8_relaxed.cif,-3.0714936,YZrV2O8,2.5,1.5545631755148024
CrystalFlow-gen,formula_YAg2Pb_relaxed.cif,-0.0006729923,-0.7352786979505921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAg2Pb_relaxed.cif,-0.31429648,YAg2Pb,8.0,0.0
CrystalFlow-gen,formula_YbHfAg2_relaxed.cif,-0.0009858161,-7.732524134909654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbHfAg2_relaxed.cif,-0.097444154,YbHfAg2,8.0,0.0
CrystalFlow-gen,formula_YFe12_relaxed.cif,-0.0012106001,-1.1151107608342681e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YFe12_relaxed.cif,0.079666436,YFe12,6.230769230769231,1.7166087388016458
CrystalFlow-gen,formula_YAl8Cr3Cu_relaxed.cif,0.00032477826,-1.249634262495966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAl8Cr3Cu_relaxed.cif,-0.2148502,YAl8Cr3Cu,4.923076923076923,2.555884265513254
CrystalFlow-gen,formula_V6O9F_relaxed.cif,0.9997399,-0.3006865348011123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V6O9F_relaxed.cif,-2.4176404,V6O9F,3.0625,0.899218410621135
CrystalFlow-gen,formula_Zr11Al5_relaxed.cif,0.0010790452,-9.046705745691074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr11Al5_relaxed.cif,-0.3349303,Zr11Al5,11.5625,0.7880950133074057
CrystalFlow-gen,formula_Y4ZnP2O11_relaxed.cif,1.0012777,-0.4582133131580829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4ZnP2O11_relaxed.cif,-3.2478971,Y4ZnP2O11,2.2222222222222223,1.314684396244359
CrystalFlow-gen,formula_YbCe3NiW2N5O8_relaxed.cif,0.9982593,-1.2773064533984675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbCe3NiW2N5O8_relaxed.cif,-2.0893376,YbCe3NiW2N5O8,2.2,1.5684387141358123
CrystalFlow-gen,formula_Y3B4Rh_relaxed.cif,-0.0023108795,-1.101979898958002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3B4Rh_relaxed.cif,-0.605744,Y3B4Rh,2.875,1.4523687548277813
CrystalFlow-gen,formula_Y13Bi5Sb2_relaxed.cif,-0.0017721914,-0.0126812572957739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y13Bi5Sb2_relaxed.cif,-0.7472433,Y13Bi5Sb2,5.8,1.7204650534085253
CrystalFlow-gen,formula_VFe_relaxed.cif,-0.001373224,-9.688374165547456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VFe_relaxed.cif,-0.10679129,VFe,8.0,0.0
CrystalFlow-gen,formula_Yb3CoSi4_relaxed.cif,0.00012143701,-0.3805005479832797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3CoSi4_relaxed.cif,-0.57539076,Yb3CoSi4,4.0,1.5
CrystalFlow-gen,formula_Yb3BiAu4_relaxed.cif,-0.00034034997,-0.2119958099344391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3BiAu4_relaxed.cif,-0.85913527,Yb3BiAu4,7.4375,1.1162856937182344
CrystalFlow-gen,formula_YMgCu2(PbO3)2_relaxed.cif,-0.0003649071,-3.0918240032658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMgCu2(PbO3)2_relaxed.cif,-1.9646859,YMgCu2(PbO3)2,2.9166666666666665,0.9537935951882996
CrystalFlow-gen,formula_Yb10Ge4Rh2Br_relaxed.cif,-0.00015492365,-5.92937015032716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb10Ge4Rh2Br_relaxed.cif,-0.8419936,Yb10Ge4Rh2Br,2.7058823529411766,1.7068962504172833
CrystalFlow-gen,formula_YCu_relaxed.cif,-0.00032332912,-1.5410017855369797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCu_relaxed.cif,-0.24044305,YCu,8.0,0.0
CrystalFlow-gen,formula_ZnCl2_relaxed.cif,0.9995873,-0.7191188484485008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCl2_relaxed.cif,-1.554725,ZnCl2,2.6666666666666665,0.9428090415820635
CrystalFlow-gen,formula_YbAlCo2SiIr_relaxed.cif,0.0001469329,-0.1017994552875398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbAlCo2SiIr_relaxed.cif,-0.5702111,YbAlCo2SiIr,5.333333333333333,2.211083193570267
CrystalFlow-gen,formula_Y4Si6Ru5Rh_relaxed.cif,-0.00024065375,-0.0981114729769304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4Si6Ru5Rh_relaxed.cif,-0.7848506,Y4Si6Ru5Rh,4.75,1.8200274723201295
CrystalFlow-gen,formula_V3Ni2(BO4)2_relaxed.cif,1.0010651,-0.1091593128193808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3Ni2(BO4)2_relaxed.cif,-1.9554846,V3Ni2(BO4)2,2.4,1.3564659966250538
CrystalFlow-gen,formula_ZnInGeRh_relaxed.cif,0.0011551455,-1.2380897852449837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnInGeRh_relaxed.cif,-0.2964332,ZnInGeRh,6.0,0.7071067811865476
CrystalFlow-gen,formula_ZnCuP2Br_relaxed.cif,0.99377334,-0.4883771253877438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCuP2Br_relaxed.cif,-0.314107,ZnCuP2Br,3.2,0.7483314773547882
CrystalFlow-gen,formula_V3O7_relaxed.cif,1.0012141,-1.2792457732937303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3O7_relaxed.cif,-2.2559154,V3O7,1.6,0.9165151389911679
CrystalFlow-gen,formula_YMgPd2_relaxed.cif,-0.00014564022,-1.1282079250637365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMgPd2_relaxed.cif,-0.7821783,YMgPd2,8.0,0.0
CrystalFlow-gen,formula_YCrFeCS_relaxed.cif,-0.00042466074,-0.3849518909077183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCrFeCS_relaxed.cif,-0.72412384,YCrFeCS,3.0,0.8944271909999159
CrystalFlow-gen,formula_Y4Co_relaxed.cif,-0.0012480393,-0.0176815642565352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4Co_relaxed.cif,-0.12067647,Y4Co,2.5,1.8303005217723127
CrystalFlow-gen,formula_VCo6Se11_relaxed.cif,0.00059351325,-0.0260010563394808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VCo6Se11_relaxed.cif,-0.6024886,VCo6Se11,3.9444444444444446,1.2234841969747354
CrystalFlow-gen,formula_V3Fe2F13_relaxed.cif,1.001692,-0.5175821264096642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3Fe2F13_relaxed.cif,-2.951404,V3Fe2F13,2.7777777777777777,1.5830896498638898
CrystalFlow-gen,formula_V5O7F6_relaxed.cif,1.00161,-0.1719073653328761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5O7F6_relaxed.cif,-2.6823452,V5O7F6,2.111111111111111,1.4098419489388356
CrystalFlow-gen,formula_YBiPd_relaxed.cif,-0.00039901212,-6.174278513550309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YBiPd_relaxed.cif,-0.87846744,YBiPd,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Y2CoB_relaxed.cif,-0.001150135,-0.0232772251932533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2CoB_relaxed.cif,-0.35856467,Y2CoB,3.3333333333333335,1.4337208778404378
CrystalFlow-gen,formula_Yb2HgGe_relaxed.cif,0.001185637,-7.181731361809034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2HgGe_relaxed.cif,-0.63372415,Yb2HgGe,8.0,0.0
CrystalFlow-gen,formula_Yb_relaxed.cif,-0.0013960302,-0.0312513251644496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb_relaxed.cif,0.039428145,Yb,4.0,0.0
CrystalFlow-gen,formula_YbIn2_relaxed.cif,-0.00060978904,-0.0302544493651093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbIn2_relaxed.cif,-0.4479003,YbIn2,7.277777777777778,1.9092044752710648
CrystalFlow-gen,formula_Zn3Co2SnO8_relaxed.cif,1.0003705,-0.2969568278679775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3Co2SnO8_relaxed.cif,-1.5030726,Zn3Co2SnO8,3.5,1.118033988749895
CrystalFlow-gen,formula_Y2Ag2SnGe_relaxed.cif,-0.00044590235,-0.0262341978144723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Ag2SnGe_relaxed.cif,-0.5744689,Y2Ag2SnGe,6.333333333333333,1.1055415967851332
CrystalFlow-gen,formula_Yb5Sc2O9_relaxed.cif,-0.0002963841,-0.0997774173932385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb5Sc2O9_relaxed.cif,-3.3465729,Yb5Sc2O9,4.125,1.79843682124227
CrystalFlow-gen,formula_Y2ZrMn2I10O_relaxed.cif,1.0006827,-0.0410042399830417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2ZrMn2I10O_relaxed.cif,-1.457639,Y2ZrMn2I10O,1.9375,1.0288798520721456
CrystalFlow-gen,formula_Yb2ScTcSb2_relaxed.cif,0.00031464174,-0.5010154565837961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2ScTcSb2_relaxed.cif,-0.65145767,Yb2ScTcSb2,4.166666666666667,1.0671873729054748
CrystalFlow-gen,formula_YMgAl5Si3_relaxed.cif,8.067861e-05,-1.1741469749339442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMgAl5Si3_relaxed.cif,-0.15806885,YMgAl5Si3,5.4,1.4966629547095764
CrystalFlow-gen,formula_YbErMgTl_relaxed.cif,-0.00028305128,-0.0344031270176679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbErMgTl_relaxed.cif,-0.23349544,YbErMgTl,8.5,1.6583123951777
CrystalFlow-gen,formula_YCuO2_relaxed.cif,0.99857247,-1.2679324268672665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCuO2_relaxed.cif,-2.487707,YCuO2,3.0,1.0
CrystalFlow-gen,formula_ZnGaO2_relaxed.cif,0.99825203,-0.2062485312453022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnGaO2_relaxed.cif,-1.90134,ZnGaO2,3.25,0.4330127018922193
CrystalFlow-gen,formula_VNi7B2_relaxed.cif,-0.0012829155,-0.7671853751895236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VNi7B2_relaxed.cif,-0.28838754,VNi7B2,2.65,1.8513508581573617
CrystalFlow-gen,formula_YUSi_relaxed.cif,-0.0004635416,-0.0148300473520236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YUSi_relaxed.cif,-0.41685256,YUSi,4.666666666666667,1.699673171197595
CrystalFlow-gen,formula_YAu2_relaxed.cif,-0.00037640333,-3.3480614652195434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAu2_relaxed.cif,-0.8693569,YAu2,10.0,0.0
CrystalFlow-gen,formula_VTe_relaxed.cif,-0.00012913346,-0.028503453095581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VTe_relaxed.cif,-0.42958653,VTe,4.214285714285714,1.8585159758939553
CrystalFlow-gen,formula_Yb2In4Ga5_relaxed.cif,-0.0012290403,-7.248435087419445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2In4Ga5_relaxed.cif,-0.33199945,Yb2In4Ga5,6.818181818181818,5.356698131874995
CrystalFlow-gen,formula_Y3MgTiS7_relaxed.cif,0.99907744,-0.2591513543893036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3MgTiS7_relaxed.cif,-2.0889614,Y3MgTiS7,3.5,1.6072751268321592
CrystalFlow-gen,formula_YGaCuIr_relaxed.cif,0.00039271265,-0.0431052516062259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YGaCuIr_relaxed.cif,-0.63101447,YGaCuIr,5.25,1.920286436967152
CrystalFlow-gen,formula_ZnCo4O7_relaxed.cif,0.99860346,-0.0862200746855248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCo4O7_relaxed.cif,-1.3332915,ZnCo4O7,4.0,1.1547005383792515
CrystalFlow-gen,formula_Y2ScCu2Te5_relaxed.cif,1.0022657,-0.1181260344350934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2ScCu2Te5_relaxed.cif,-1.0691946,Y2ScCu2Te5,3.7,1.7916472867168918
CrystalFlow-gen,formula_YS_relaxed.cif,-0.0027722046,-9.93646421880639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YS_relaxed.cif,-2.2624283,YS,6.0,0.0
CrystalFlow-gen,formula_V5Se8_relaxed.cif,-0.00081118196,-7.124326604499601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5Se8_relaxed.cif,-0.7358384,V5Se8,4.3076923076923075,1.2015768732164085
CrystalFlow-gen,formula_Zr2Mn7Tc3Ge2_relaxed.cif,-0.0013261288,-0.303381678969849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Mn7Tc3Ge2_relaxed.cif,-0.2240324,Zr2Mn7Tc3Ge2,6.285714285714286,1.4356965173029843
CrystalFlow-gen,formula_Yb5Si9Au2_relaxed.cif,0.00077273697,-1.0863856774342653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb5Si9Au2_relaxed.cif,-0.4925778,Yb5Si9Au2,4.4375,2.290435275226087
CrystalFlow-gen,formula_YZr2S5_relaxed.cif,-0.00093352795,-3.018673839998364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZr2S5_relaxed.cif,-1.9245976,YZr2S5,3.875,2.027159342528357
CrystalFlow-gen,formula_ZnCdCu2F11_relaxed.cif,0.99889624,-0.0591757668648397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCdCu2F11_relaxed.cif,-1.9541116,ZnCdCu2F11,2.1333333333333333,1.7838784213679537
CrystalFlow-gen,formula_YB4Pb_relaxed.cif,-0.002635669,-0.835530133130843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YB4Pb_relaxed.cif,-0.4075064,YB4Pb,3.8333333333333335,2.034425935955617
CrystalFlow-gen,formula_Zn3Ni5_relaxed.cif,0.00039415061,-1.0654867355468781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3Ni5_relaxed.cif,-0.12762234,Zn3Ni5,12.0,0.0
CrystalFlow-gen,formula_YbMg2FeCu2_relaxed.cif,-0.00053528696,-0.7964086081049939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbMg2FeCu2_relaxed.cif,-0.07247758,YbMg2FeCu2,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_YbCu5SnS7_relaxed.cif,0.0026337877,-0.0249377593734218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbCu5SnS7_relaxed.cif,-0.76594067,YbCu5SnS7,3.2857142857142856,1.2205719636167902
CrystalFlow-gen,formula_Zr2Ag2O7_relaxed.cif,1.0000879,-0.7911109333033902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Ag2O7_relaxed.cif,-2.0921319,Zr2Ag2O7,2.727272727272727,1.1354541815269814
CrystalFlow-gen,formula_V4CoO9_relaxed.cif,0.9993876,-0.191470140391673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4CoO9_relaxed.cif,-2.242902,V4CoO9,2.4285714285714284,1.2936264483053452
CrystalFlow-gen,formula_Y3Mg_relaxed.cif,-0.0014264546,-7.76322555351227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Mg_relaxed.cif,-0.01863037,Y3Mg,12.0,0.0
CrystalFlow-gen,formula_Y4Ge7_relaxed.cif,-0.0010793284,-1.3297407159821038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4Ge7_relaxed.cif,-0.72682047,Y4Ge7,5.818181818181818,3.5883189738164636
CrystalFlow-gen,formula_ZnGe3Se5_relaxed.cif,1.0002749,-0.0996629718583718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnGe3Se5_relaxed.cif,-0.36497998,ZnGe3Se5,2.888888888888889,0.9938079899999066
CrystalFlow-gen,formula_Y3V5O12_relaxed.cif,0.99953294,-0.1053961513529452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3V5O12_relaxed.cif,-2.825982,Y3V5O12,3.15,1.3518505834595775
CrystalFlow-gen,formula_Y5Rh_relaxed.cif,-0.0009258054,-9.091647607410708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Rh_relaxed.cif,-0.33656198,Y5Rh,4.0,3.5118845842842465
CrystalFlow-gen,formula_Zr2Fe3Co7Mo_relaxed.cif,-0.0012790635,-0.0628645270131565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Fe3Co7Mo_relaxed.cif,-0.0024182647,Zr2Fe3Co7Mo,5.153846153846154,1.6098807335735654
CrystalFlow-gen,formula_Zn2P2S5_relaxed.cif,0.99992895,-0.0757560353481811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2P2S5_relaxed.cif,-0.7438251,Zn2P2S5,2.111111111111111,0.9938079899999066
CrystalFlow-gen,formula_YbCdRh2_relaxed.cif,-0.0017596111,-3.057883795998051e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbCdRh2_relaxed.cif,-0.4942044,YbCdRh2,8.0,0.0
CrystalFlow-gen,formula_ZnCrCo2_relaxed.cif,0.00034671277,-1.0750598261483641e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCrCo2_relaxed.cif,0.03709291,ZnCrCo2,8.0,0.0
CrystalFlow-gen,formula_V4Cr3Ga_relaxed.cif,-0.0019794144,-0.0343573892210506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4Cr3Ga_relaxed.cif,-0.11939925,V4Cr3Ga,8.0,0.0
CrystalFlow-gen,formula_Y2PdPt_relaxed.cif,-0.0008082874,-7.338863545902872e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2PdPt_relaxed.cif,-1.0514563,Y2PdPt,8.0,0.0
CrystalFlow-gen,formula_V3Fe(CuSe3)3_relaxed.cif,0.0006114915,-0.0469054110771722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3Fe(CuSe3)3_relaxed.cif,-0.68756413,V3Fe(CuSe3)3,3.5625,0.8637671850678283
CrystalFlow-gen,formula_Yb2In7Cu4_relaxed.cif,-0.00077501684,-0.0261478715872954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2In7Cu4_relaxed.cif,-0.27162135,Yb2In7Cu4,3.076923076923077,1.2686478848054341
CrystalFlow-gen,formula_Y3(NiSn)4_relaxed.cif,0.0010143481,-0.0631678525208583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3(NiSn)4_relaxed.cif,-0.5704162,Y3(NiSn)4,4.909090909090909,1.9750509984000393
CrystalFlow-gen,formula_Y4RhCl2_relaxed.cif,8.4623694e-05,-0.6017877822024656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4RhCl2_relaxed.cif,-1.351207,Y4RhCl2,3.2857142857142856,1.385051387833237
CrystalFlow-gen,formula_YIn9Ni4_relaxed.cif,-0.0006823912,-0.2858042377620956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YIn9Ni4_relaxed.cif,-0.24723338,YIn9Ni4,3.642857142857143,1.2309777099724348
CrystalFlow-gen,formula_V3As3Pd2_relaxed.cif,0.00014003366,-0.1106478704327653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V3As3Pd2_relaxed.cif,-0.4785786,V3As3Pd2,6.5,2.0615528128088303
CrystalFlow-gen,formula_Y3CuCS4_relaxed.cif,1.00052,-0.7330378828006635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3CuCS4_relaxed.cif,-1.7464966,Y3CuCS4,3.3333333333333335,1.8856180831641267
CrystalFlow-gen,formula_V5O9F4_relaxed.cif,1.002449,-0.4789190945247247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5O9F4_relaxed.cif,-2.5389075,V5O9F4,1.9444444444444444,1.352866184653991
CrystalFlow-gen,formula_YZn12Cd5Pd2_relaxed.cif,-0.00040454417,-0.0269381640671452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZn12Cd5Pd2_relaxed.cif,-0.24434929,YZn12Cd5Pd2,7.35,1.6815171720800237
CrystalFlow-gen,formula_Zn2Cu3Ag2HgS7Cl3_relaxed.cif,1.0003368,-0.0222763204890691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2Cu3Ag2HgS7Cl3_relaxed.cif,-0.7000667,Zn2Cu3Ag2HgS7Cl3,2.611111111111111,1.0076865081787252
CrystalFlow-gen,formula_YFe2_relaxed.cif,-0.00090741366,-0.0374661651680353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YFe2_relaxed.cif,-0.05921808,YFe2,4.333333333333333,1.0274023338281628
CrystalFlow-gen,formula_Yb3Nd(SiNi)3_relaxed.cif,-1.2163073e-05,-0.0191490978636363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb3Nd(SiNi)3_relaxed.cif,-0.5925279,Yb3Nd(SiNi)3,4.0,2.32379000772445
CrystalFlow-gen,formula_YHoPdPt3_relaxed.cif,-0.0008504279,-0.0062061701550761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YHoPdPt3_relaxed.cif,-1.0903093,YHoPdPt3,7.75,1.5877132402714709
CrystalFlow-gen,formula_ZnSi_relaxed.cif,-6.284565e-05,-1.5126901169169036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnSi_relaxed.cif,0.4061555,ZnSi,4.0,0.0
CrystalFlow-gen,formula_YNb2PbO8_relaxed.cif,1.0006553,-6.315564753526366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YNb2PbO8_relaxed.cif,-2.79172,YNb2PbO8,1.9166666666666667,0.8620067027323833
CrystalFlow-gen,formula_YNiGe2_relaxed.cif,-0.00045568496,-0.0567531662484552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YNiGe2_relaxed.cif,-0.6812997,YNiGe2,4.75,2.436698586202241
CrystalFlow-gen,formula_YTe2_relaxed.cif,0.0007353127,-1.3709574314534132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTe2_relaxed.cif,-1.1094177,YTe2,6.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_Zn3GeN_relaxed.cif,0.0013355799,-1.5435933599827822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3GeN_relaxed.cif,-0.017360896,Zn3GeN,3.0,1.6733200530681511
CrystalFlow-gen,formula_VRu2W_relaxed.cif,-0.0012483187,-0.760906285045295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VRu2W_relaxed.cif,-0.16279884,VRu2W,8.0,1.4142135623730951
CrystalFlow-gen,formula_YbIn_relaxed.cif,-0.001207538,-9.344084469652389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbIn_relaxed.cif,-0.48895663,YbIn,8.0,0.0
CrystalFlow-gen,formula_Yb9Pb4Au7_relaxed.cif,0.0008529946,-0.0298781547736754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb9Pb4Au7_relaxed.cif,-0.7948545,Yb9Pb4Au7,5.35,1.7684739183827396
CrystalFlow-gen,formula_Y3Rh3Se14_relaxed.cif,0.0022292323,-0.0580906833361368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Rh3Se14_relaxed.cif,-1.1393807,Y3Rh3Se14,3.2,1.8055470085267786
CrystalFlow-gen,formula_Zn2Ga3_relaxed.cif,-0.00035846233,-0.7307699269454372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2Ga3_relaxed.cif,0.035692573,Zn2Ga3,7.2,1.9390719429665317
CrystalFlow-gen,formula_Y3Cu4F13_relaxed.cif,1.0022223,-0.1475202308730746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Cu4F13_relaxed.cif,-3.1947346,Y3Cu4F13,2.45,1.9098429254784282
CrystalFlow-gen,formula_Y3Rh3Cl8_relaxed.cif,1.0010651,-0.1915683619800272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Rh3Cl8_relaxed.cif,-1.9023532,Y3Rh3Cl8,2.5,1.2392393980641052
CrystalFlow-gen,formula_YMn3(OF3)2_relaxed.cif,1.0016538,-1.5468147952553972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMn3(OF3)2_relaxed.cif,-3.0862358,YMn3(OF3)2,2.9166666666666665,1.1873172373979173
CrystalFlow-gen,formula_Zn3SiP4_relaxed.cif,1.0013041,-0.1527193886083571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn3SiP4_relaxed.cif,-0.31665328,Zn3SiP4,3.75,0.4330127018922193
CrystalFlow-gen,formula_V5O10F3_relaxed.cif,1.0007502,-0.268227874015601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5O10F3_relaxed.cif,-2.4670255,V5O10F3,1.7222222222222223,0.7307192465536614
CrystalFlow-gen,formula_VZnIrRu_relaxed.cif,-0.00083717704,-1.595160584698635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VZnIrRu_relaxed.cif,-0.35807085,VZnIrRu,8.0,0.0
CrystalFlow-gen,formula_YbMo5S6_relaxed.cif,0.0007648915,-0.6266205717514761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbMo5S6_relaxed.cif,-1.1441948,YbMo5S6,4.25,0.924211375534118
CrystalFlow-gen,formula_Yb7Au13_relaxed.cif,6.501004e-05,-6.199130618165589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb7Au13_relaxed.cif,-0.8351468,Yb7Au13,7.45,1.4654350889752845
CrystalFlow-gen,formula_ZnMoPtW_relaxed.cif,0.00034974888,-0.4468484308855373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnMoPtW_relaxed.cif,-0.20916045,ZnMoPtW,11.0,1.0
CrystalFlow-gen,formula_Yb2GaCu2Ag_relaxed.cif,-0.0015033223,-0.0097761990088864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2GaCu2Ag_relaxed.cif,-0.38696104,Yb2GaCu2Ag,5.333333333333333,1.247219128924647
CrystalFlow-gen,formula_ZnICl_relaxed.cif,0.99819636,-0.6269485070831754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnICl_relaxed.cif,-1.138168,ZnICl,2.0,0.0
CrystalFlow-gen,formula_YIn5Pd3_relaxed.cif,-0.00041894615,-0.0454312034658615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YIn5Pd3_relaxed.cif,-0.5736507,YIn5Pd3,5.222222222222222,2.249828525701843
CrystalFlow-gen,formula_V7O8F3_relaxed.cif,0.9986743,-0.1966651347065071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V7O8F3_relaxed.cif,-2.4827054,V7O8F3,3.2222222222222223,0.9749960430435691
CrystalFlow-gen,formula_YCrO4_relaxed.cif,0.011225328,-0.0381750735937489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCrO4_relaxed.cif,-2.609261,YCrO4,4.0,3.559026084010437
CrystalFlow-gen,formula_YTl2Rh_relaxed.cif,-0.0009345673,-1.190226563066903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTl2Rh_relaxed.cif,-0.33243603,YTl2Rh,12.0,0.0
CrystalFlow-gen,formula_Y3Mn6PN3_relaxed.cif,-0.0013645217,-1.0469069275228298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Mn6PN3_relaxed.cif,-0.7802267,Y3Mn6PN3,2.3846153846153846,0.8355984993230934
CrystalFlow-gen,formula_YbCoB2PdC_relaxed.cif,0.00023660064,-0.4613472989366829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbCoB2PdC_relaxed.cif,-0.45477995,YbCoB2PdC,2.6666666666666665,1.3743685418725535
CrystalFlow-gen,formula_V4O5F3_relaxed.cif,0.99972475,-0.2333345784163667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V4O5F3_relaxed.cif,-2.6957042,V4O5F3,3.25,1.479019945774904
CrystalFlow-gen,formula_ZnNi_relaxed.cif,0.00024383515,-1.2711975077836413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnNi_relaxed.cif,-0.17455812,ZnNi,12.0,0.0
CrystalFlow-gen,formula_YCu3Ge2_relaxed.cif,0.00024253502,-0.0983680802933867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCu3Ge2_relaxed.cif,-0.4032755,YCu3Ge2,4.666666666666667,1.3743685418725535
CrystalFlow-gen,formula_Zr11Hg5_relaxed.cif,-0.0006143637,-0.3093745482757697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr11Hg5_relaxed.cif,-0.07739291,Zr11Hg5,5.875,2.0879116360612584
CrystalFlow-gen,formula_Y2MoRh9_relaxed.cif,-0.001686614,-0.04381857877011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2MoRh9_relaxed.cif,-0.43513295,Y2MoRh9,8.166666666666666,1.9075871903765995
CrystalFlow-gen,formula_YAlSeO2_relaxed.cif,0.9993856,-0.2406454682957526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAlSeO2_relaxed.cif,-3.0115817,YAlSeO2,2.6,1.2000000000000002
CrystalFlow-gen,formula_YbV2SbO8_relaxed.cif,0.99785423,-1.6031447829217982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbV2SbO8_relaxed.cif,-2.4476297,YbV2SbO8,2.3333333333333335,1.4907119849998598
CrystalFlow-gen,formula_Yb2AlN2_relaxed.cif,0.001204405,-0.7623959761349192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2AlN2_relaxed.cif,-1.3415588,Yb2AlN2,3.2,0.9797958971132712
CrystalFlow-gen,formula_V5Mo3N_relaxed.cif,-0.0016744956,-0.022712092901531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5Mo3N_relaxed.cif,-0.41298783,V5Mo3N,4.777777777777778,3.083208205669246
CrystalFlow-gen,formula_Y9Ir4_relaxed.cif,-0.00029293448,-7.99945375132051e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y9Ir4_relaxed.cif,-0.6074593,Y9Ir4,3.3076923076923075,1.7709022204955904
CrystalFlow-gen,formula_VZnCuSnSe4_relaxed.cif,-0.00056506693,-0.5929541139750713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VZnCuSnSe4_relaxed.cif,-0.6158922,VZnCuSnSe4,3.0,0.8660254037844386
CrystalFlow-gen,formula_ZnAg2Ge2O5_relaxed.cif,0.99987054,-1.0354330538761134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnAg2Ge2O5_relaxed.cif,-1.4746151,ZnAg2Ge2O5,2.6,1.019803902718557
CrystalFlow-gen,formula_Y5Al_relaxed.cif,-0.0009881556,-0.1877339201218933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y5Al_relaxed.cif,-0.11595459,Y5Al,9.416666666666666,1.753963764987432
CrystalFlow-gen,formula_Yb(Mo2Se3)3_relaxed.cif,0.0005712509,-0.034286052346516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb(Mo2Se3)3_relaxed.cif,-0.92448676,Yb(Mo2Se3)3,4.0,1.224744871391589
CrystalFlow-gen,formula_Y4Ni3B5Pt8_relaxed.cif,-0.0015336275,-0.0153966527238808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4Ni3B5Pt8_relaxed.cif,-0.82209706,Y4Ni3B5Pt8,3.65,3.7185346576306104
CrystalFlow-gen,formula_YAg_relaxed.cif,-0.00016482174,-9.099559855161296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YAg_relaxed.cif,-0.34222764,YAg,8.0,0.0
CrystalFlow-gen,formula_ZnGa3_relaxed.cif,-0.0006225221,-1.0909225927543726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnGa3_relaxed.cif,0.10115576,ZnGa3,12.0,0.0
CrystalFlow-gen,formula_Y2Ag_relaxed.cif,0.00083078444,-9.75757840914544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2Ag_relaxed.cif,-0.22888294,Y2Ag,3.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_WBr6_relaxed.cif,0.99660003,-0.166057413481316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_WBr6_relaxed.cif,-0.5930434,WBr6,1.5714285714285714,1.3997084244475306
CrystalFlow-gen,formula_ZnMoPbO6_relaxed.cif,0.9992292,-0.7783375843355916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnMoPbO6_relaxed.cif,-1.6611301,ZnMoPbO6,2.111111111111111,1.1967032904743342
CrystalFlow-gen,formula_V5O2F13_relaxed.cif,1.0025256,-0.2723060499986807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V5O2F13_relaxed.cif,-3.014664,V5O2F13,2.3,1.6155494421403513
CrystalFlow-gen,formula_Yb8NdAu7_relaxed.cif,9.4272196e-05,-0.0078581346471904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb8NdAu7_relaxed.cif,-0.86275864,Yb8NdAu7,5.8125,1.6286017775994228
CrystalFlow-gen,formula_Y3Co2Si3C2_relaxed.cif,0.00041170418,-0.9523209905659988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Co2Si3C2_relaxed.cif,-0.5956186,Y3Co2Si3C2,2.6,1.42828568570857
CrystalFlow-gen,formula_Y3ZrPd4_relaxed.cif,0.00017262995,-0.9495494207425588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3ZrPd4_relaxed.cif,-0.8318263,Y3ZrPd4,8.0,0.0
CrystalFlow-gen,formula_YInCu3Ni_relaxed.cif,8.684397e-05,3.835561822656552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YInCu3Ni_relaxed.cif,-0.30872554,YInCu3Ni,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Y2OsRh_relaxed.cif,-0.00029736385,-3.573821425903082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2OsRh_relaxed.cif,-0.48878396,Y2OsRh,8.0,0.0
CrystalFlow-gen,formula_Zn(GaAs)2_relaxed.cif,0.9996239,-0.3483592159317316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn(GaAs)2_relaxed.cif,-0.14778662,Zn(GaAs)2,4.0,1.0954451150103321
CrystalFlow-gen,formula_Yb2MgHg_relaxed.cif,0.00011327863,-7.739805635651182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2MgHg_relaxed.cif,-0.364039,Yb2MgHg,8.0,0.0
CrystalFlow-gen,formula_Yb4Eu3O12_relaxed.cif,-0.0018242225,-0.020694377440495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb4Eu3O12_relaxed.cif,-2.631248,Yb4Eu3O12,3.736842105263158,1.742415300762826
CrystalFlow-gen,formula_Zr2GeP_relaxed.cif,0.00046178326,-0.1935935779463226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2GeP_relaxed.cif,-0.7352474,Zr2GeP,4.25,1.299038105676658
CrystalFlow-gen,formula_Y3Ni5Sn3_relaxed.cif,0.0005304031,-1.8780702072052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Ni5Sn3_relaxed.cif,-0.55824053,Y3Ni5Sn3,2.909090909090909,1.504813214295168
CrystalFlow-gen,formula_V7O11_relaxed.cif,0.998062,-0.1503216299275484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_V7O11_relaxed.cif,-2.3283339,V7O11,3.111111111111111,0.9938079899999066
CrystalFlow-gen,formula_Y3Cu2C3O10_relaxed.cif,1.0010866,-0.2720171350166659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Cu2C3O10_relaxed.cif,-2.437155,Y3Cu2C3O10,1.8333333333333333,0.9574271077563381
CrystalFlow-gen,formula_WS2_relaxed.cif,-0.00041523203,-0.0609933985439779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_WS2_relaxed.cif,-0.93107605,WS2,3.1666666666666665,1.2801909579781015
CrystalFlow-gen,formula_Y3Ho_relaxed.cif,-0.00088750944,-0.310054944053874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y3Ho_relaxed.cif,0.0177207,Y3Ho,12.0,0.0
CrystalFlow-gen,formula_YSi3Rh_relaxed.cif,0.0002854988,-0.3040459912464823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSi3Rh_relaxed.cif,-0.8017677,YSi3Rh,7.2,3.4292856398964493
CrystalFlow-gen,formula_Y2MgPt_relaxed.cif,-0.00078644603,-0.5761080219123665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2MgPt_relaxed.cif,-0.6268766,Y2MgPt,8.0,0.0
CrystalFlow-gen,formula_YCO4_relaxed.cif,0.9996871,-0.9906679491761662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCO4_relaxed.cif,-2.596492,YCO4,2.0833333333333335,1.7057907908715602
CrystalFlow-gen,formula_Yb2Sc2Co8Sn5B_relaxed.cif,2.0619482e-05,-0.0174971523018131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2Sc2Co8Sn5B_relaxed.cif,-0.35583684,Yb2Sc2Co8Sn5B,2.9444444444444446,1.614937983749848
CrystalFlow-gen,formula_Y4Si6Ni6P_relaxed.cif,-0.00018441677,-8.55767981976134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4Si6Ni6P_relaxed.cif,-0.80793524,Y4Si6Ni6P,4.9411764705882355,2.838197195721134
CrystalFlow-gen,formula_Zr10SiSn4C3_relaxed.cif,0.0003976822,-0.0247261056579264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr10SiSn4C3_relaxed.cif,-0.7021458,Zr10SiSn4C3,3.3333333333333335,2.260776661041756
CrystalFlow-gen,formula_Zn2S2ClF_relaxed.cif,1.0001839,-0.5129997194248881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2S2ClF_relaxed.cif,-1.249152,Zn2S2ClF,2.1666666666666665,1.0671873729054748
CrystalFlow-gen,formula_Zn(Bi2Pd3)2_relaxed.cif,-0.001663357,-0.4977657404718456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn(Bi2Pd3)2_relaxed.cif,-0.34324515,Zn(Bi2Pd3)2,5.181818181818182,1.5850541612875177
CrystalFlow-gen,formula_YScZnRu_relaxed.cif,-0.0005977601,-3.233217983401141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YScZnRu_relaxed.cif,-0.4076773,YScZnRu,8.0,0.0
CrystalFlow-gen,formula_Zr2(Si3C2)3_relaxed.cif,-0.0011239797,-6.777722183159224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2(Si3C2)3_relaxed.cif,-0.30697936,Zr2(Si3C2)3,3.4705882352941178,1.5384349212496495
CrystalFlow-gen,formula_Zn2CuRu_relaxed.cif,-0.0004282333,-0.0704523448068778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zn2CuRu_relaxed.cif,-0.06280727,Zn2CuRu,12.0,0.0
CrystalFlow-gen,formula_ZnCo3_relaxed.cif,-0.0009158142,-5.3454897505398164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCo3_relaxed.cif,0.013381928,ZnCo3,12.0,0.0
CrystalFlow-gen,formula_YSe7Br4_relaxed.cif,0.9985877,-2.0442548619847942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YSe7Br4_relaxed.cif,-0.9309741,YSe7Br4,2.0833333333333335,1.5523280008497626
CrystalFlow-gen,formula_ZnCu2GeSe4_relaxed.cif,0.9992409,-0.5185491701045876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCu2GeSe4_relaxed.cif,-0.30206823,ZnCu2GeSe4,3.75,0.6614378277661477
CrystalFlow-gen,formula_Zr10AgSn7_relaxed.cif,0.0006587282,-0.0400339061655807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr10AgSn7_relaxed.cif,-0.5000535,Zr10AgSn7,6.111111111111111,2.0245407953653998
CrystalFlow-gen,formula_Yb2EuMg2_relaxed.cif,0.00046978518,-7.163008060805795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2EuMg2_relaxed.cif,-0.0886815,Yb2EuMg2,6.8,2.9257477676655586
CrystalFlow-gen,formula_YCoGe4_relaxed.cif,-0.00051291287,-1.0241473273160735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCoGe4_relaxed.cif,-0.44035608,YCoGe4,4.0,1.632993161855452
CrystalFlow-gen,formula_YCd_relaxed.cif,-0.0020562373,-0.4052081622553382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YCd_relaxed.cif,-0.30865917,YCd,4.5,1.224744871391589
CrystalFlow-gen,formula_YbPt_relaxed.cif,-0.00093337893,-1.1481271106097369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbPt_relaxed.cif,-1.1014341,YbPt,8.0,0.0
CrystalFlow-gen,formula_Y2C3N_relaxed.cif,1.0001541,-0.3349878065238206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2C3N_relaxed.cif,-0.73568785,Y2C3N,3.6666666666666665,2.3570226039551585
CrystalFlow-gen,formula_ZnCd_relaxed.cif,-0.0016416311,-1.0039973859531286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnCd_relaxed.cif,0.02042669,ZnCd,6.0,0.0
CrystalFlow-gen,formula_Yb2YLu5_relaxed.cif,0.00011393428,-3.732439146666337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2YLu5_relaxed.cif,0.019263014,Yb2YLu5,12.0,0.0
CrystalFlow-gen,formula_YPt2_relaxed.cif,-0.001893986,-7.120782551326783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YPt2_relaxed.cif,-1.0979285,YPt2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Y6Te3P2I_relaxed.cif,-0.0013505258,-0.0312684274370388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y6Te3P2I_relaxed.cif,-1.554914,Y6Te3P2I,5.166666666666667,1.3437096247164249
CrystalFlow-gen,formula_Y4Ga10Co3_relaxed.cif,-0.0009362921,-0.0177265377961727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y4Ga10Co3_relaxed.cif,-0.5457621,Y4Ga10Co3,4.352941176470588,1.5696075369560392
CrystalFlow-gen,formula_YbCdHg2_relaxed.cif,-0.0019604564,-5.6796389091872935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbCdHg2_relaxed.cif,-0.43013734,YbCdHg2,8.0,0.0
CrystalFlow-gen,formula_YbPrAu4_relaxed.cif,0.00063275546,-0.0190994307781724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbPrAu4_relaxed.cif,-0.8275337,YbPrAu4,10.0,0.0
CrystalFlow-gen,formula_Zr2Ge3Ir4_relaxed.cif,-8.726865e-05,-0.3178731671450507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2Ge3Ir4_relaxed.cif,-0.6417536,Zr2Ge3Ir4,3.111111111111111,1.0999438818457405
CrystalFlow-gen,formula_YbSnPd2_relaxed.cif,0.00016417354,-9.198948057118073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbSnPd2_relaxed.cif,-0.82329667,YbSnPd2,8.0,0.0
CrystalFlow-gen,formula_VGa3Pt2_relaxed.cif,-0.00068664923,-0.0341235545796212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VGa3Pt2_relaxed.cif,-0.46436954,VGa3Pt2,8.333333333333334,2.6246692913372702
CrystalFlow-gen,formula_YZnBiOs_relaxed.cif,-0.0010616183,-0.3527181976130265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZnBiOs_relaxed.cif,-0.12792033,YZnBiOs,5.75,1.920286436967152
CrystalFlow-gen,formula_Y2CoGe3_relaxed.cif,-2.6304275e-05,-0.8052897061046251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2CoGe3_relaxed.cif,-0.680334,Y2CoGe3,4.166666666666667,2.852873794770615
CrystalFlow-gen,formula_VZnGaO5_relaxed.cif,1.0003144,-1.2147137001575106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_VZnGaO5_relaxed.cif,-2.1398313,VZnGaO5,2.3125,0.9164298936634487
CrystalFlow-gen,formula_YbDy2B17_relaxed.cif,-0.001179792,-0.0662723763455228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbDy2B17_relaxed.cif,-0.47516105,YbDy2B17,5.2,1.4352700094407325
CrystalFlow-gen,formula_Y2As2CN3_relaxed.cif,-0.0014503561,-3.071896790176604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Y2As2CN3_relaxed.cif,-0.86000454,Y2As2CN3,2.0,1.224744871391589
CrystalFlow-gen,formula_Yb2AlCu2As3_relaxed.cif,0.00040314347,-0.2863551837974177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Yb2AlCu2As3_relaxed.cif,-0.6311015,Yb2AlCu2As3,4.625,1.8666480653835098
CrystalFlow-gen,formula_YbSmAgRu_relaxed.cif,-0.0006535277,-5.5648300005741255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YbSmAgRu_relaxed.cif,-0.22520328,YbSmAgRu,8.0,0.0
CrystalFlow-gen,formula_YZn3Rh2_relaxed.cif,-0.0010307878,-0.4901286021539545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YZn3Rh2_relaxed.cif,-0.5695302,YZn3Rh2,6.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_YMg7_relaxed.cif,-0.00014505908,-1.428346069347177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMg7_relaxed.cif,-0.04371871,YMg7,12.0,0.0
CrystalFlow-gen,formula_Zr2ReNi_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_Zr2ReNi_relaxed.cif,,Zr2ReNi,,
CrystalFlow-gen,formula_ZnNiPd6_relaxed.cif,7.357448e-05,-9.872571361796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_ZnNiPd6_relaxed.cif,-0.22726382,ZnNiPd6,12.0,0.0
CrystalFlow-gen,formula_YTmRh2_relaxed.cif,-0.0008347705,-2.676787571863113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YTmRh2_relaxed.cif,-0.9224081,YTmRh2,8.0,0.0
CrystalFlow-gen,formula_YMg2Hg_relaxed.cif,-0.001156792,-1.017273450829182e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu3_part2/formula_YMg2Hg_relaxed.cif,-0.32083502,YMg2Hg,12.0,0.0
CrystalFlow-gen,formula_Na3Co3Ir3O11_relaxed.cif,-0.0024924465,-0.1513613011759759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Co3Ir3O11_relaxed.cif,-1.3649877,Na3Co3Ir3O11,2.9,1.1357816691600546
CrystalFlow-gen,formula_MgHg3_relaxed.cif,-0.0011266097,-0.3272084724734999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgHg3_relaxed.cif,-0.08474971,MgHg3,12.0,0.0
CrystalFlow-gen,formula_Mn3GaC_relaxed.cif,-0.002051767,-8.745009196937438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3GaC_relaxed.cif,-0.114239305,Mn3GaC,4.8,3.919183588453085
CrystalFlow-gen,formula_Na3W2F13_relaxed.cif,1.0019746,-0.6193984558981134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3W2F13_relaxed.cif,-2.9191322,Na3W2F13,2.3333333333333335,2.185812841434
CrystalFlow-gen,formula_Mo2CBr3_relaxed.cif,0.9980786,-3.1648704229083675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo2CBr3_relaxed.cif,-0.718202,Mo2CBr3,2.5,0.7637626158259734
CrystalFlow-gen,formula_LuAl3Pt2_relaxed.cif,-0.00024042651,-0.0147649209183985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAl3Pt2_relaxed.cif,-1.0469282,LuAl3Pt2,4.916666666666667,1.1149240133549712
CrystalFlow-gen,formula_Na4BiF6_relaxed.cif,1.0010436,-1.4489425601826566e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4BiF6_relaxed.cif,-2.8884149,Na4BiF6,4.363636363636363,0.77138921583987
CrystalFlow-gen,formula_Mg3TlC_relaxed.cif,7.395446e-05,-0.6840601665867597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3TlC_relaxed.cif,0.19717553,Mg3TlC,3.2,2.039607805437114
CrystalFlow-gen,formula_Na2PtO4_relaxed.cif,-0.0026854426,-4.318062034846839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2PtO4_relaxed.cif,-1.1382657,Na2PtO4,2.4285714285714284,1.3997084244475304
CrystalFlow-gen,formula_MgHg5_relaxed.cif,-0.0013433509,-0.2054163590547835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgHg5_relaxed.cif,-0.10710181,MgHg5,5.666666666666667,1.8856180831641267
CrystalFlow-gen,formula_MgAl_relaxed.cif,0.0011168942,-1.0752531054529824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAl_relaxed.cif,0.030864432,MgAl,12.0,0.0
CrystalFlow-gen,formula_MoOs2_relaxed.cif,-0.0019149259,-0.5167634734510168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoOs2_relaxed.cif,-0.04181683,MoOs2,12.0,0.0
CrystalFlow-gen,formula_MgCd2Pt_relaxed.cif,-0.0003267452,-0.0219829658410003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCd2Pt_relaxed.cif,-0.38474643,MgCd2Pt,12.0,0.0
CrystalFlow-gen,formula_Na4Cu3Te5_relaxed.cif,0.9991555,-0.357448649458218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Cu3Te5_relaxed.cif,-0.6257343,Na4Cu3Te5,3.6666666666666665,1.8408935028645437
CrystalFlow-gen,formula_Na5Ni2F11_relaxed.cif,0.9992993,-0.0459390488193556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Ni2F11_relaxed.cif,-2.492516,Na5Ni2F11,3.111111111111111,1.3698697784375504
CrystalFlow-gen,formula_Na2Mg_relaxed.cif,-0.0008688122,-1.854789165718076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Mg_relaxed.cif,0.054987907,Na2Mg,9.833333333333334,2.733536577809454
CrystalFlow-gen,formula_Mg4Sn5Au3_relaxed.cif,0.0003760904,-0.6506170789251104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4Sn5Au3_relaxed.cif,-0.29420614,Mg4Sn5Au3,4.916666666666667,2.1778557242286634
CrystalFlow-gen,formula_Mg8USO6_relaxed.cif,0.999321,-0.0514835250225985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg8USO6_relaxed.cif,-2.348372,Mg8USO6,2.9375,1.0288798520721456
CrystalFlow-gen,formula_MgMn3F12_relaxed.cif,1.000684,-0.2609475180340156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgMn3F12_relaxed.cif,-2.8563716,MgMn3F12,2.5,1.3693063937629153
CrystalFlow-gen,formula_Na2Co4Si3O11_relaxed.cif,0.9998033,-0.4212432559604502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Co4Si3O11_relaxed.cif,-2.2793503,Na2Co4Si3O11,2.5,1.3601470508735443
CrystalFlow-gen,formula_Mn5Al8_relaxed.cif,-0.00037525222,-0.0467148616837088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5Al8_relaxed.cif,-0.2446441,Mn5Al8,6.6923076923076925,1.4349813927828945
CrystalFlow-gen,formula_LuAl4V3_relaxed.cif,-8.514896e-05,-1.071080960722817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAl4V3_relaxed.cif,-0.2433399,LuAl4V3,7.375,1.7275343701356567
CrystalFlow-gen,formula_Mn2Te7Ru2Cl5_relaxed.cif,0.022686388,-0.0381522102402667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Te7Ru2Cl5_relaxed.cif,-0.81787884,Mn2Te7Ru2Cl5,2.3125,0.982264602843857
CrystalFlow-gen,formula_Na5Cu(Ag2S)2_relaxed.cif,0.0056378245,-0.0396791008036953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Cu(Ag2S)2_relaxed.cif,-0.540373,Na5Cu(Ag2S)2,4.416666666666667,2.1392496088322392
CrystalFlow-gen,formula_MoPb4O9_relaxed.cif,0.99923813,-0.3000662365735914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoPb4O9_relaxed.cif,-1.620043,MoPb4O9,2.5714285714285716,1.2371791482634837
CrystalFlow-gen,formula_Mn3Bi2O3F8_relaxed.cif,1.0011816,-0.4246578200003217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Bi2O3F8_relaxed.cif,-2.47674,Mn3Bi2O3F8,2.3125,1.4456291882775472
CrystalFlow-gen,formula_MgTl3F10_relaxed.cif,1.0005885,-0.1123554604908367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTl3F10_relaxed.cif,-2.4885201,MgTl3F10,2.7142857142857144,1.6225452416572212
CrystalFlow-gen,formula_MgSb2OsAuSe2Cl2O9_relaxed.cif,0.99996173,-0.1194839449523682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSb2OsAuSe2Cl2O9_relaxed.cif,-1.4563183,MgSb2OsAuSe2Cl2O9,1.6666666666666667,0.9428090415820634
CrystalFlow-gen,formula_MgZn5Hg2_relaxed.cif,-0.0007687919,-0.4812854561872145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZn5Hg2_relaxed.cif,-0.054387257,MgZn5Hg2,7.125,2.6190408549696205
CrystalFlow-gen,formula_Mg2V5O11_relaxed.cif,0.99782646,-0.1058839792989556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2V5O11_relaxed.cif,-2.58318,Mg2V5O11,3.611111111111111,1.6712898840545913
CrystalFlow-gen,formula_Mn5O3F8_relaxed.cif,0.0044650026,-4.230789298581634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5O3F8_relaxed.cif,-2.5609438,Mn5O3F8,2.6875,1.4882351124738322
CrystalFlow-gen,formula_Mn2SbWO6_relaxed.cif,0.9996755,-0.7018797198772574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2SbWO6_relaxed.cif,-1.9201797,Mn2SbWO6,2.8,1.0770329614269007
CrystalFlow-gen,formula_MnNiSe2_relaxed.cif,-0.0018738955,-0.9096045192052196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnNiSe2_relaxed.cif,-0.5768079,MnNiSe2,6.0,2.0
CrystalFlow-gen,formula_Mn7(OF5)2_relaxed.cif,1.0004938,-1.1390892880655612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn7(OF5)2_relaxed.cif,-2.712586,Mn7(OF5)2,3.5789473684210527,1.138595139620207
CrystalFlow-gen,formula_Mn2Al11Fe3_relaxed.cif,-0.0003831461,-0.0176240454798634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Al11Fe3_relaxed.cif,-0.26855817,Mn2Al11Fe3,7.8125,1.9435389756832766
CrystalFlow-gen,formula_MnPd3_relaxed.cif,0.0004712455,-6.396251021277977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnPd3_relaxed.cif,-0.22767732,MnPd3,12.0,0.0
CrystalFlow-gen,formula_Mg4SiAs2P_relaxed.cif,0.22032815,-0.4694716040153756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4SiAs2P_relaxed.cif,-0.4436994,Mg4SiAs2P,3.625,1.4086784586980805
CrystalFlow-gen,formula_LuInCu2_relaxed.cif,-0.00021507964,-8.47572302521879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuInCu2_relaxed.cif,-0.30715328,LuInCu2,8.0,0.0
CrystalFlow-gen,formula_Na3BH8_relaxed.cif,0.99903715,-0.7029923399752308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3BH8_relaxed.cif,-0.34328791,Na3BH8,2.0833333333333335,1.4409680388158819
CrystalFlow-gen,formula_MgTi_relaxed.cif,-2.8781593e-05,-1.4123267313603392e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTi_relaxed.cif,0.12922332,MgTi,12.0,0.0
CrystalFlow-gen,formula_Na5V(CuO3)3_relaxed.cif,0.9983361,-0.0444281708832312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5V(CuO3)3_relaxed.cif,-1.6684968,Na5V(CuO3)3,2.8333333333333335,1.3437096247164249
CrystalFlow-gen,formula_Na4(BiSb)3_relaxed.cif,-0.0020780861,-0.0746826292426416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4(BiSb)3_relaxed.cif,-0.29136515,Na4(BiSb)3,6.0,2.280350850198276
CrystalFlow-gen,formula_Mn(AsSe2)3_relaxed.cif,0.99860394,-1.2769452137101485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn(AsSe2)3_relaxed.cif,-0.26906693,Mn(AsSe2)3,2.6,0.8
CrystalFlow-gen,formula_Mg2ScHg_relaxed.cif,-0.0019230619,-1.170240019925057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2ScHg_relaxed.cif,-0.24274632,Mg2ScHg,12.0,0.0
CrystalFlow-gen,formula_MnGeIr2_relaxed.cif,-0.0010721758,-8.064987550370772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnGeIr2_relaxed.cif,-0.23675358,MnGeIr2,12.0,0.0
CrystalFlow-gen,formula_Mn3Co6NiO10_relaxed.cif,0.9986242,-0.0641671401343536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Co6NiO10_relaxed.cif,-1.3669736,Mn3Co6NiO10,4.0,0.5477225575051661
CrystalFlow-gen,formula_LuAlCo2_relaxed.cif,-0.00024259835,-0.0538993758604637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAlCo2_relaxed.cif,-0.4135151,LuAlCo2,5.375,1.8666480653835098
CrystalFlow-gen,formula_LuIn_relaxed.cif,5.9131533e-05,-0.1926872254947924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuIn_relaxed.cif,-0.37446654,LuIn,8.0,0.0
CrystalFlow-gen,formula_Lu2Ni2Ge_relaxed.cif,-0.0011468157,-0.0805647139897628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Ni2Ge_relaxed.cif,-0.687706,Lu2Ni2Ge,4.8,2.925747767665559
CrystalFlow-gen,formula_Na2NO3_relaxed.cif,0.99629855,-0.7325292216032936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2NO3_relaxed.cif,-1.4269227,Na2NO3,2.0833333333333335,1.1873172373979173
CrystalFlow-gen,formula_LuSi2Ir_relaxed.cif,0.00020625442,-0.2027036988368372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuSi2Ir_relaxed.cif,-0.8990351,LuSi2Ir,5.666666666666667,2.748737083745107
CrystalFlow-gen,formula_Mn3Co2As5_relaxed.cif,-0.0002945438,-1.8709268616603885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Co2As5_relaxed.cif,-0.26064387,Mn3Co2As5,5.4,1.42828568570857
CrystalFlow-gen,formula_MgZnS2_relaxed.cif,0.99932146,-0.259804261716589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZnS2_relaxed.cif,-1.3698059,MgZnS2,4.0,0.0
CrystalFlow-gen,formula_MgZnGa3_relaxed.cif,-0.00073991716,-0.287400522650131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZnGa3_relaxed.cif,-0.07258087,MgZnGa3,5.2,1.469693845669907
CrystalFlow-gen,formula_Na3EuInI5_relaxed.cif,0.9974319,-0.0473126473803387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3EuInI5_relaxed.cif,-1.3639673,Na3EuInI5,4.6,0.66332495807108
CrystalFlow-gen,formula_MgPaMn2_relaxed.cif,-0.00037423894,-1.072006892535666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgPaMn2_relaxed.cif,0.02851811,MgPaMn2,2.5,2.0615528128088303
CrystalFlow-gen,formula_MgTi(PO3)4_relaxed.cif,1.0006816,-1.939849576887162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTi(PO3)4_relaxed.cif,-2.7724967,MgTi(PO3)4,1.9444444444444444,1.1290223018278651
CrystalFlow-gen,formula_MgCo2_relaxed.cif,0.00016444176,-1.0078442757638789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCo2_relaxed.cif,0.06128013,MgCo2,6.0,4.242640687119285
CrystalFlow-gen,formula_Mo3WSe3S5_relaxed.cif,-0.0012192205,-3.4180483358861227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo3WSe3S5_relaxed.cif,-0.75665426,Mo3WSe3S5,2.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_LuIr2_relaxed.cif,-0.00015562028,-0.5106141958587688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuIr2_relaxed.cif,-0.7620524,LuIr2,5.5,2.140872096444188
CrystalFlow-gen,formula_Na3(PtO3)2_relaxed.cif,0.99778247,-0.0742342190236801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3(PtO3)2_relaxed.cif,-1.1640267,Na3(PtO3)2,2.6363636363636362,1.4937887931959075
CrystalFlow-gen,formula_LuCdAgRh_relaxed.cif,0.00027880073,-0.0787381178925727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuCdAgRh_relaxed.cif,-0.45527884,LuCdAgRh,12.0,0.0
CrystalFlow-gen,formula_LuFe12_relaxed.cif,-0.0010958835,-0.0212838424361977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuFe12_relaxed.cif,0.1102905,LuFe12,4.923076923076923,2.0176733920929233
CrystalFlow-gen,formula_MnRe(Bi2O7)2_relaxed.cif,1.0002931,-0.4764189046685074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnRe(Bi2O7)2_relaxed.cif,-1.5233657,MnRe(Bi2O7)2,2.5,1.6278820596099706
CrystalFlow-gen,formula_Mg2TlIn_relaxed.cif,-0.00041837245,-0.1935075019217737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2TlIn_relaxed.cif,-0.041644484,Mg2TlIn,10.5,0.5
CrystalFlow-gen,formula_LuPt_relaxed.cif,-0.000838913,-0.5098544270654224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuPt_relaxed.cif,-1.295094,LuPt,8.0,0.0
CrystalFlow-gen,formula_Mn3(OF2)2_relaxed.cif,1.0006051,-0.0897433055844457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3(OF2)2_relaxed.cif,-2.488837,Mn3(OF2)2,2.8333333333333335,1.3437096247164249
CrystalFlow-gen,formula_Mg2Mn3S8_relaxed.cif,0.0038084388,-0.0815513002494961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Mn3S8_relaxed.cif,-1.029456,Mg2Mn3S8,3.230769230769231,1.2498520622516862
CrystalFlow-gen,formula_Na2FeCoIrO7_relaxed.cif,-0.0023292415,-0.1462867416970587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2FeCoIrO7_relaxed.cif,-1.515798,Na2FeCoIrO7,2.9166666666666665,1.6051133570215186
CrystalFlow-gen,formula_Na3EuF6_relaxed.cif,0.996385,-0.0329237643493937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3EuF6_relaxed.cif,-3.3574028,Na3EuF6,4.0,1.3416407864998738
CrystalFlow-gen,formula_MgSi4Mo11_relaxed.cif,0.0008453764,-0.0542195118802871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSi4Mo11_relaxed.cif,-0.21746351,MgSi4Mo11,5.8125,2.0068242947502903
CrystalFlow-gen,formula_Na7CO5_relaxed.cif,1.0009564,-0.7210349312290156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na7CO5_relaxed.cif,-1.602965,Na7CO5,2.6923076923076925,1.4349813927828947
CrystalFlow-gen,formula_MnCrSiIr_relaxed.cif,-0.0017216504,-1.5463393796417894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCrSiIr_relaxed.cif,-0.43424696,MnCrSiIr,8.0,0.0
CrystalFlow-gen,formula_LuTh_relaxed.cif,0.00014474243,-5.763053761349248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuTh_relaxed.cif,-0.01152049,LuTh,12.0,0.0
CrystalFlow-gen,formula_LuS_relaxed.cif,-0.0015765801,-7.576445150732825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuS_relaxed.cif,-2.1711044,LuS,6.0,0.0
CrystalFlow-gen,formula_Mn3FeCoNi_relaxed.cif,-0.0019698404,-0.9793738409158242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3FeCoNi_relaxed.cif,-0.07275283,Mn3FeCoNi,8.0,0.0
CrystalFlow-gen,formula_Na3Sn5_relaxed.cif,0.0002220124,-0.0159412632001391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Sn5_relaxed.cif,-0.14793628,Na3Sn5,8.6875,1.9911915402592488
CrystalFlow-gen,formula_Mg2Ru2BrO7_relaxed.cif,0.0014662407,-0.1310276597513485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Ru2BrO7_relaxed.cif,-1.8053265,Mg2Ru2BrO7,2.9166666666666665,1.0374916331657276
CrystalFlow-gen,formula_Na3YCr4O12_relaxed.cif,0.9995196,-0.663352632359311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3YCr4O12_relaxed.cif,-2.0305414,Na3YCr4O12,2.15,1.4239030865898141
CrystalFlow-gen,formula_MgIn_relaxed.cif,-0.00038943812,-5.95745328246777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgIn_relaxed.cif,-0.06309163,MgIn,12.0,0.0
CrystalFlow-gen,formula_Mo2W(SeS2)2_relaxed.cif,0.001171086,-10.410431494836326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo2W(SeS2)2_relaxed.cif,-0.2544847,Mo2W(SeS2)2,4.222222222222222,1.3966450099973928
CrystalFlow-gen,formula_MnBeFeCoTe3_relaxed.cif,-0.00030265003,-0.3982060539870407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnBeFeCoTe3_relaxed.cif,0.0049856305,MnBeFeCoTe3,4.571428571428571,0.9035079029052513
CrystalFlow-gen,formula_MgFeRh2_relaxed.cif,-0.0007731095,-1.1824886897005337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgFeRh2_relaxed.cif,-0.32537588,MgFeRh2,8.0,0.0
CrystalFlow-gen,formula_Mg2GaC4_relaxed.cif,0.0016723238,-0.1534732828818655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2GaC4_relaxed.cif,0.10907698,Mg2GaC4,2.0,0.9258200997725514
CrystalFlow-gen,formula_MgTi2_relaxed.cif,-0.00042920932,-2.0603866504693866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTi2_relaxed.cif,0.040097684,MgTi2,6.666666666666667,1.885618083164127
CrystalFlow-gen,formula_MgTlCdCu_relaxed.cif,-0.0008804165,-0.0377056190264334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTlCdCu_relaxed.cif,-0.040122345,MgTlCdCu,4.25,2.277608394786075
CrystalFlow-gen,formula_MnCr2Re_relaxed.cif,-0.0029131882,-1.8350355150991016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCr2Re_relaxed.cif,0.07083973,MnCr2Re,8.0,0.0
CrystalFlow-gen,formula_LuNi3B_relaxed.cif,-0.0015136339,-0.0472032784027073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuNi3B_relaxed.cif,-0.5360935,LuNi3B,4.4,4.029888335921977
CrystalFlow-gen,formula_MoF6_relaxed.cif,0.9995079,-0.9626566761873994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoF6_relaxed.cif,-2.5886736,MoF6,1.7142857142857142,1.7496355305594131
CrystalFlow-gen,formula_Na2CuS2O7_relaxed.cif,0.9977375,-0.2782537899058441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2CuS2O7_relaxed.cif,-1.8806685,Na2CuS2O7,2.1666666666666665,1.4624940645653537
CrystalFlow-gen,formula_MgSi2TeO6_relaxed.cif,0.9991585,-2.850749033657655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSi2TeO6_relaxed.cif,-2.3087714,MgSi2TeO6,2.2,0.9797958971132713
CrystalFlow-gen,formula_MgPt5_relaxed.cif,-0.0025396235,-7.283354945193745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgPt5_relaxed.cif,-0.3844188,MgPt5,12.0,0.0
CrystalFlow-gen,formula_MnFe3_relaxed.cif,-0.001965247,-1.033380032458656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnFe3_relaxed.cif,-0.037441432,MnFe3,8.0,0.0
CrystalFlow-gen,formula_Na2AgSnF6_relaxed.cif,1.0039722,-7.383460722726836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2AgSnF6_relaxed.cif,-2.5498421,Na2AgSnF6,3.6,1.6248076809271923
CrystalFlow-gen,formula_MnV2Cr_relaxed.cif,-0.002226822,-1.0339308757278684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnV2Cr_relaxed.cif,-0.13238989,MnV2Cr,8.0,0.0
CrystalFlow-gen,formula_MnSb3(Te3Br)2_relaxed.cif,0.9991672,-0.0739239863280686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnSb3(Te3Br)2_relaxed.cif,-0.6344971,MnSb3(Te3Br)2,2.0833333333333335,0.759202798262025
CrystalFlow-gen,formula_Mn2Fe3(CuO4)3_relaxed.cif,0.002494961,-0.0516012287540126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Fe3(CuO4)3_relaxed.cif,-1.4393582,Mn2Fe3(CuO4)3,3.85,1.107925990308017
CrystalFlow-gen,formula_Mg2H7O3_relaxed.cif,0.9989189,-0.2783468134624275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2H7O3_relaxed.cif,-1.2175046,Mg2H7O3,1.5,0.5
CrystalFlow-gen,formula_Mg10ScAl3_relaxed.cif,-0.000106319785,-1.229299680513061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg10ScAl3_relaxed.cif,-0.057625517,Mg10ScAl3,7.285714285714286,1.905952009160905
CrystalFlow-gen,formula_MoW3(SeS)4_relaxed.cif,-0.0009733327,-5.69698014587868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoW3(SeS)4_relaxed.cif,-0.7170856,MoW3(SeS)4,3.4166666666666665,1.6562172428626492
CrystalFlow-gen,formula_Mn5O4F7_relaxed.cif,1.0017229,-4.548565904267854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5O4F7_relaxed.cif,-2.4168932,Mn5O4F7,2.8125,1.2358574958303243
CrystalFlow-gen,formula_Na7Nb(CO5)2_relaxed.cif,0.9983026,-0.1972318978634011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na7Nb(CO5)2_relaxed.cif,-2.1922762,Na7Nb(CO5)2,2.6,1.6248076809271923
CrystalFlow-gen,formula_MgH2ClF2_relaxed.cif,0.9994643,-13.534507852988051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgH2ClF2_relaxed.cif,-2.0045495,MgH2ClF2,2.0,1.0
CrystalFlow-gen,formula_LuCd2Cu_relaxed.cif,-0.0019431897,-7.385219610949178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuCd2Cu_relaxed.cif,-0.20908654,LuCd2Cu,8.0,0.0
CrystalFlow-gen,formula_MgTiCo2_relaxed.cif,-7.279217e-05,-1.0385741157126396e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTiCo2_relaxed.cif,-0.23901182,MgTiCo2,8.0,0.0
CrystalFlow-gen,formula_Na2CN_relaxed.cif,-0.0036214888,-36.279886479938064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2CN_relaxed.cif,1.1582577,Na2CN,2.0,0.0
CrystalFlow-gen,formula_LuMgMn2CrSe9_relaxed.cif,0.0013504848,-0.0561999695987665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuMgMn2CrSe9_relaxed.cif,-0.94704735,LuMgMn2CrSe9,3.5714285714285716,1.3997084244475304
CrystalFlow-gen,formula_Lu3Al3C2_relaxed.cif,0.0006372854,-2.7197725977338734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Al3C2_relaxed.cif,-0.3973449,Lu3Al3C2,4.625,3.07967124868873
CrystalFlow-gen,formula_Mg2Pb_relaxed.cif,-0.0010439828,-0.0099542953602435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Pb_relaxed.cif,-0.031185463,Mg2Pb,10.25,1.8314384146529925
CrystalFlow-gen,formula_Na3Sm(SbO3)4_relaxed.cif,0.999761,-1.3942606678561946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Sm(SbO3)4_relaxed.cif,-2.1615696,Na3Sm(SbO3)4,2.6,1.4966629547095764
CrystalFlow-gen,formula_Mg2Si2Os_relaxed.cif,-0.0008124225,-0.9271401762229726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Si2Os_relaxed.cif,-0.13484605,Mg2Si2Os,6.8,4.621688003316537
CrystalFlow-gen,formula_LuMg3Zn2_relaxed.cif,-0.0021376833,-1.4100115084187723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuMg3Zn2_relaxed.cif,-0.1555201,LuMg3Zn2,6.5,2.140872096444188
CrystalFlow-gen,formula_LuP3_relaxed.cif,0.006613601,-0.1177869932798051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuP3_relaxed.cif,-0.79747367,LuP3,3.4166666666666665,2.5317429218272185
CrystalFlow-gen,formula_MgSi2_relaxed.cif,-0.000353463,-0.0724223939532172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSi2_relaxed.cif,0.12335113,MgSi2,4.0,1.3743685418725535
CrystalFlow-gen,formula_Mg2Cu_relaxed.cif,0.0006265901,-1.496224301879729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Cu_relaxed.cif,-0.120825484,Mg2Cu,6.0,2.8284271247461903
CrystalFlow-gen,formula_LuVO4_relaxed.cif,1.0005102,-1.0333809051522207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuVO4_relaxed.cif,-3.1266506,LuVO4,2.6666666666666665,2.6246692913372702
CrystalFlow-gen,formula_Na5VFe3O11_relaxed.cif,0.99860406,-0.4616787070904511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5VFe3O11_relaxed.cif,-1.8416783,Na5VFe3O11,2.4,1.2806248474865698
CrystalFlow-gen,formula_LuO_relaxed.cif,-0.0007284209,-1.893444501918761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuO_relaxed.cif,-3.3320327,LuO,6.0,0.0
CrystalFlow-gen,formula_Mn2CrSe4_relaxed.cif,-0.0018443167,-0.0497246167700402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2CrSe4_relaxed.cif,-0.41974962,Mn2CrSe4,5.142857142857143,0.832993127835043
CrystalFlow-gen,formula_MnCo3O8_relaxed.cif,0.00018801913,-0.2538018483340254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCo3O8_relaxed.cif,-1.1246779,MnCo3O8,3.1666666666666665,1.4043582955293932
CrystalFlow-gen,formula_Na7Ni2F11_relaxed.cif,0.9985113,-0.1524200989356041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na7Ni2F11_relaxed.cif,-2.744262,Na7Ni2F11,3.0,1.9493588689617927
CrystalFlow-gen,formula_Na2CaTe2S2O13_relaxed.cif,0.9992237,-0.8612442617485171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2CaTe2S2O13_relaxed.cif,-1.9589741,Na2CaTe2S2O13,2.0,1.378404875209022
CrystalFlow-gen,formula_Na4CaCu3HO9_relaxed.cif,0.9994402,-0.0817434188997292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4CaCu3HO9_relaxed.cif,-1.442332,Na4CaCu3HO9,2.7222222222222223,1.6601725330537704
CrystalFlow-gen,formula_MnP_relaxed.cif,-0.0010320395,-2.003662341426583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnP_relaxed.cif,-0.5880182,MnP,6.0,0.0
CrystalFlow-gen,formula_Na2CrCl4_relaxed.cif,0.99857736,-0.1764326647049642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2CrCl4_relaxed.cif,-1.7717476,Na2CrCl4,2.2857142857142856,1.4846149779161804
CrystalFlow-gen,formula_Lu5Si2Ir5_relaxed.cif,4.4740736e-05,-1.1431224645210256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu5Si2Ir5_relaxed.cif,-1.0415429,Lu5Si2Ir5,3.5,2.254624876411447
CrystalFlow-gen,formula_Na3LiH3S2O9_relaxed.cif,1.0000578,-12.805728781964577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3LiH3S2O9_relaxed.cif,-1.970677,Na3LiH3S2O9,2.111111111111111,1.559518760846467
CrystalFlow-gen,formula_Lu3Tl_relaxed.cif,-0.00033994392,-4.979822514636566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Tl_relaxed.cif,-0.13841271,Lu3Tl,12.0,0.0
CrystalFlow-gen,formula_MgZr2Re_relaxed.cif,0.0007255599,-1.1642794229826808e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZr2Re_relaxed.cif,-0.13367893,MgZr2Re,8.0,0.0
CrystalFlow-gen,formula_Lu3Ga11_relaxed.cif,-1.0617077e-05,-0.3971648980798473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Ga11_relaxed.cif,-0.41843715,Lu3Ga11,5.0,2.0701966780270626
CrystalFlow-gen,formula_Na2GaH4O5_relaxed.cif,0.9988737,-0.3397654652363537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2GaH4O5_relaxed.cif,-1.7617348,Na2GaH4O5,1.8333333333333333,1.2801909579781015
CrystalFlow-gen,formula_Lu3Al2Fe4Si3_relaxed.cif,0.00018351898,-0.0420969206023736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Al2Fe4Si3_relaxed.cif,-0.54926485,Lu3Al2Fe4Si3,5.166666666666667,2.229848026709942
CrystalFlow-gen,formula_Na2MgCu(MoO3)4_relaxed.cif,0.0039443076,-1.854789165718076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2MgCu(MoO3)4_relaxed.cif,-2.0227182,Na2MgCu(MoO3)4,3.2,1.5033296378372907
CrystalFlow-gen,formula_LuAu_relaxed.cif,-0.00036862493,-5.904738881937017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAu_relaxed.cif,-0.9154184,LuAu,8.0,0.0
CrystalFlow-gen,formula_MgScPd2_relaxed.cif,1.6242266e-05,-1.328309610196287e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgScPd2_relaxed.cif,-0.7826085,MgScPd2,8.0,0.0
CrystalFlow-gen,formula_MgSn3_relaxed.cif,-0.00037998706,-0.1826443163307644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSn3_relaxed.cif,-0.039840654,MgSn3,12.0,0.0
CrystalFlow-gen,formula_Mg7Ga2BN10_relaxed.cif,1.0010532,-0.2707197911278851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg7Ga2BN10_relaxed.cif,-0.7825166,Mg7Ga2BN10,2.85,1.388344337691482
CrystalFlow-gen,formula_Mn3B5_relaxed.cif,-3.892556e-05,-2.2699871710177555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3B5_relaxed.cif,-0.48092467,Mn3B5,4.625,2.54644359843292
CrystalFlow-gen,formula_MgMnO3_relaxed.cif,0.99867964,-0.1599955530772441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgMnO3_relaxed.cif,-2.160711,MgMnO3,3.8666666666666667,1.3597385369580761
CrystalFlow-gen,formula_MgBr_relaxed.cif,1.0022653,-2.613218175799195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgBr_relaxed.cif,-1.1311674,MgBr,3.0,0.0
CrystalFlow-gen,formula_Na4LiCu2O5_relaxed.cif,0.99753225,-0.1313585412394515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4LiCu2O5_relaxed.cif,-1.4996341,Na4LiCu2O5,2.8333333333333335,0.7993052538854533
CrystalFlow-gen,formula_Na4LiUNO6F5_relaxed.cif,0.9993577,-0.5280353782953853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4LiUNO6F5_relaxed.cif,-2.4897125,Na4LiUNO6F5,2.2777777777777777,1.4834477692020767
CrystalFlow-gen,formula_MgSiAu2_relaxed.cif,0.00018170103,-1.285976454558169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSiAu2_relaxed.cif,-0.28414476,MgSiAu2,12.0,0.0
CrystalFlow-gen,formula_MgPt2_relaxed.cif,-0.001978293,-7.544228521896198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgPt2_relaxed.cif,-0.6800692,MgPt2,12.0,0.0
CrystalFlow-gen,formula_MnBiO3_relaxed.cif,1.0021672,-0.2178728581375095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnBiO3_relaxed.cif,-1.674058,MnBiO3,2.55,1.2031209415515967
CrystalFlow-gen,formula_MoO4_relaxed.cif,0.024247227,-5.336127921960386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoO4_relaxed.cif,-1.4892648,MoO4,1.6,0.48989794855663565
CrystalFlow-gen,formula_Na3H11_relaxed.cif,0.9994352,-0.970476128638602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3H11_relaxed.cif,-0.030117065,Na3H11,1.7857142857142858,0.9394961741404219
CrystalFlow-gen,formula_MgUAu4_relaxed.cif,0.0008999929,-0.0712600942734859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgUAu4_relaxed.cif,-0.45890903,MgUAu4,9.333333333333334,0.9428090415820634
CrystalFlow-gen,formula_Na3Sc(Zn2Se3)2_relaxed.cif,0.99884605,-0.3342374794897676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Sc(Zn2Se3)2_relaxed.cif,-1.0564872,Na3Sc(Zn2Se3)2,3.0714285714285716,0.7985957062499249
CrystalFlow-gen,formula_Na2(CuO)5_relaxed.cif,-0.00038142875,-0.8983788225505335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2(CuO)5_relaxed.cif,-1.0629315,Na2(CuO)5,3.25,1.2332207155790618
CrystalFlow-gen,formula_Lu3Re4C5_relaxed.cif,-0.00044341385,-1.7585266720379162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Re4C5_relaxed.cif,-0.3508475,Lu3Re4C5,2.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_MgMn5(SiO6)2_relaxed.cif,0.9992441,-0.2333671098460777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgMn5(SiO6)2_relaxed.cif,-2.3756561,MgMn5(SiO6)2,2.55,1.3592277219068185
CrystalFlow-gen,formula_Mn5Cr2N3_relaxed.cif,-0.0011233166,-0.2306413198921093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5Cr2N3_relaxed.cif,-0.3823802,Mn5Cr2N3,4.4,2.870540018881465
CrystalFlow-gen,formula_Mg3Pd_relaxed.cif,-8.367002e-06,-1.7039533187379918e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Pd_relaxed.cif,-0.3697536,Mg3Pd,12.0,0.0
CrystalFlow-gen,formula_MnZnRh2_relaxed.cif,-0.0022285506,-1.0100167793562457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnZnRh2_relaxed.cif,-0.32998234,MnZnRh2,8.0,0.0
CrystalFlow-gen,formula_Na2CuP_relaxed.cif,0.9938617,-0.1072097825953276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2CuP_relaxed.cif,-0.3143683,Na2CuP,3.25,1.7853571071357126
CrystalFlow-gen,formula_Mg2Bi2NO7_relaxed.cif,0.99915636,-0.1527126532555108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Bi2NO7_relaxed.cif,-1.727036,Mg2Bi2NO7,2.1666666666666665,0.8975274678557508
CrystalFlow-gen,formula_Mg3V5O10_relaxed.cif,0.99878275,-0.1602532922977936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3V5O10_relaxed.cif,-2.411203,Mg3V5O10,3.2222222222222223,0.8534606386520677
CrystalFlow-gen,formula_MgTiCdRe_relaxed.cif,-0.0019385256,-4.7863658044784936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTiCdRe_relaxed.cif,0.2280091,MgTiCdRe,8.0,0.0
CrystalFlow-gen,formula_LuAlHg2_relaxed.cif,-0.0011737719,-0.5345849354305331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAlHg2_relaxed.cif,-0.3225632,LuAlHg2,12.0,0.0
CrystalFlow-gen,formula_Mn2V(FeS2)2_relaxed.cif,-0.001421988,-0.750801864041949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2V(FeS2)2_relaxed.cif,-0.83373165,Mn2V(FeS2)2,4.222222222222222,0.7856742013183862
CrystalFlow-gen,formula_LuMg_relaxed.cif,-0.00048179924,-0.6579897320922018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuMg_relaxed.cif,-0.0117228925,LuMg,8.0,0.0
CrystalFlow-gen,formula_Mg3Mn_relaxed.cif,-0.00023514032,-1.468872370183733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Mn_relaxed.cif,0.14647245,Mg3Mn,12.0,0.0
CrystalFlow-gen,formula_Mn(TlI2)3_relaxed.cif,0.9985279,-0.0586972918795853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn(TlI2)3_relaxed.cif,-0.60417324,Mn(TlI2)3,2.7,1.7916472867168916
CrystalFlow-gen,formula_Mo2H5O7_relaxed.cif,0.99981654,-0.3227548301262372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo2H5O7_relaxed.cif,-1.6028496,Mo2H5O7,1.4285714285714286,1.1157499537009508
CrystalFlow-gen,formula_Lu2SbN3Cl4_relaxed.cif,0.99867654,-0.3699928612482747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2SbN3Cl4_relaxed.cif,-1.7029315,Lu2SbN3Cl4,1.5,0.5
CrystalFlow-gen,formula_Mo3Cl13_relaxed.cif,0.99989724,-0.1581882167611564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo3Cl13_relaxed.cif,-1.3314571,Mo3Cl13,1.8125,1.1301963325015703
CrystalFlow-gen,formula_Mg3Mn3O8_relaxed.cif,0.99843323,-0.1118568607547227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Mn3O8_relaxed.cif,-2.3812358,Mg3Mn3O8,3.642857142857143,0.8112726208286106
CrystalFlow-gen,formula_MnRu_relaxed.cif,-0.0029319637,-2.050682177038523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnRu_relaxed.cif,-0.056686237,MnRu,12.0,0.0
CrystalFlow-gen,formula_MoIr(O2F)2_relaxed.cif,-0.0003656298,-0.1306593927800789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoIr(O2F)2_relaxed.cif,-1.9012353,MoIr(O2F)2,2.75,1.3919410907075054
CrystalFlow-gen,formula_Na2SrV2O7_relaxed.cif,1.0010027,-0.6805663181438268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2SrV2O7_relaxed.cif,-2.5558045,Na2SrV2O7,2.5,2.0207259421636903
CrystalFlow-gen,formula_Na(NbSi)2_relaxed.cif,0.00017772987,-0.2319760631442892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na(NbSi)2_relaxed.cif,-0.326534,Na(NbSi)2,7.0,0.8944271909999159
CrystalFlow-gen,formula_Na(FeO2)2_relaxed.cif,0.9991374,-0.3394910720179369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na(FeO2)2_relaxed.cif,-1.5286231,Na(FeO2)2,2.7857142857142856,1.2058530725810093
CrystalFlow-gen,formula_Mn2FeGe_relaxed.cif,-0.00257032,-3.7817750908956e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2FeGe_relaxed.cif,-0.1043716,Mn2FeGe,8.0,0.0
CrystalFlow-gen,formula_Lu5Sn4_relaxed.cif,0.0004356727,-0.0132003100395748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu5Sn4_relaxed.cif,-0.6068009,Lu5Sn4,7.0,1.2909944487358056
CrystalFlow-gen,formula_Na2Ta2Cl13_relaxed.cif,1.0030947,-0.2087892255211009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Ta2Cl13_relaxed.cif,-1.9316391,Na2Ta2Cl13,1.8235294117647058,1.6173796570432377
CrystalFlow-gen,formula_LuInAu2_relaxed.cif,0.00030510873,-6.643458998646594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuInAu2_relaxed.cif,-0.6616876,LuInAu2,8.0,0.0
CrystalFlow-gen,formula_Lu2InAg_relaxed.cif,-0.0003255494,-8.706784141655828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2InAg_relaxed.cif,-0.38656306,Lu2InAg,8.0,0.0
CrystalFlow-gen,formula_Na5Cu5O8_relaxed.cif,0.00010984391,-0.8832210736747412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Cu5O8_relaxed.cif,-1.2807057,Na5Cu5O8,3.0555555555555554,0.9111788592698181
CrystalFlow-gen,formula_MgZnPd2_relaxed.cif,-0.00035659596,-1.4821779158920825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZnPd2_relaxed.cif,-0.6347913,MgZnPd2,8.0,0.0
CrystalFlow-gen,formula_Na2CaMn2V3O12_relaxed.cif,1.0000907,-0.4446155245871321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2CaMn2V3O12_relaxed.cif,-2.3655677,Na2CaMn2V3O12,2.25,1.4097872179871684
CrystalFlow-gen,formula_Na3Cl14_relaxed.cif,0.99974287,-0.1550552327938006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Cl14_relaxed.cif,-1.0042493,Na3Cl14,1.7647058823529411,0.9411764705882353
CrystalFlow-gen,formula_LuScRuRh_relaxed.cif,-0.00054281205,-1.3589293905288937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuScRuRh_relaxed.cif,-0.7864392,LuScRuRh,8.0,0.0
CrystalFlow-gen,formula_MgBe4(ReN)2_relaxed.cif,-0.0009430796,-0.0854185045457495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgBe4(ReN)2_relaxed.cif,-0.5701827,MgBe4(ReN)2,1.7777777777777777,0.7856742013183862
CrystalFlow-gen,formula_Mg2B11C_relaxed.cif,1.0052307,-0.0949666788674779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2B11C_relaxed.cif,-0.016310528,Mg2B11C,3.857142857142857,1.456862718169367
CrystalFlow-gen,formula_MgTiZnTc_relaxed.cif,-0.00028621405,-1.0452405243150985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTiZnTc_relaxed.cif,-0.16469353,MgTiZnTc,8.0,0.0
CrystalFlow-gen,formula_MnBeF4_relaxed.cif,1.0021657,-1.0173338173216715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnBeF4_relaxed.cif,-3.1714444,MnBeF4,2.5833333333333335,1.6562172428626492
CrystalFlow-gen,formula_Lu3Ge_relaxed.cif,-0.00069871545,-0.0349619064951479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Ge_relaxed.cif,-0.517172,Lu3Ge,3.3125,1.9595519258238603
CrystalFlow-gen,formula_Na3Ta2O7_relaxed.cif,0.9984827,-0.7361367378799436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Ta2O7_relaxed.cif,-2.6844022,Na3Ta2O7,2.5,1.3844373104863459
CrystalFlow-gen,formula_LuFeCo3Ru_relaxed.cif,-0.001415208,-0.0683172033053401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuFeCo3Ru_relaxed.cif,-0.19119823,LuFeCo3Ru,9.166666666666666,4.487637339278753
CrystalFlow-gen,formula_NaAcAu2_relaxed.cif,-0.0012654588,-7.761748820027286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAcAu2_relaxed.cif,-0.61781836,NaAcAu2,8.0,0.0
CrystalFlow-gen,formula_MnAg10Te7_relaxed.cif,0.008441236,-0.2627326041068591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAg10Te7_relaxed.cif,-0.061022997,MnAg10Te7,5.777777777777778,0.8534606386520676
CrystalFlow-gen,formula_MgSc3B6Ir9S_relaxed.cif,0.00012179464,-0.0512015842835367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSc3B6Ir9S_relaxed.cif,-0.71474934,MgSc3B6Ir9S,4.85,3.1507935508376295
CrystalFlow-gen,formula_Na2LiTmICl5_relaxed.cif,0.9996482,-0.1632881594935845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2LiTmICl5_relaxed.cif,-2.2285967,Na2LiTmICl5,2.8,1.5999999999999999
CrystalFlow-gen,formula_LuTe2_relaxed.cif,-0.0003312938,-1.5815213965087498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuTe2_relaxed.cif,-1.0221179,LuTe2,7.333333333333333,1.699673171197595
CrystalFlow-gen,formula_MnBi2(PO4)3_relaxed.cif,1.0007921,-0.953010765450354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnBi2(PO4)3_relaxed.cif,-2.3464851,MnBi2(PO4)3,2.111111111111111,1.3698697784375504
CrystalFlow-gen,formula_NaBi6O7_relaxed.cif,1.0020262,-0.1462417668770701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaBi6O7_relaxed.cif,-1.4454982,NaBi6O7,2.5714285714285716,0.9793792286287206
CrystalFlow-gen,formula_MoW2(Se2S)2_relaxed.cif,0.009914227,-6.094885694111899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoW2(Se2S)2_relaxed.cif,-0.5667169,MoW2(Se2S)2,3.7777777777777777,1.4740554623801778
CrystalFlow-gen,formula_NaAlV2F10_relaxed.cif,1.0029745,-1.0319751469661482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAlV2F10_relaxed.cif,-3.3396666,NaAlV2F10,2.0714285714285716,1.3343958351621004
CrystalFlow-gen,formula_MnInPd2_relaxed.cif,-0.00077645853,-7.172389143734172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnInPd2_relaxed.cif,-0.38448924,MnInPd2,12.0,0.0
CrystalFlow-gen,formula_NaAgTe_relaxed.cif,0.00025284663,-9.9629911156933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAgTe_relaxed.cif,-0.59219086,NaAgTe,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Na3O7_relaxed.cif,0.0041110143,-1.9978417244427789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3O7_relaxed.cif,-1.0861319,Na3O7,2.6,2.2891046284519194
CrystalFlow-gen,formula_MgU2SiO8_relaxed.cif,1.0004812,-0.1134366104833859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgU2SiO8_relaxed.cif,-3.4058144,MgU2SiO8,2.0,1.224744871391589
CrystalFlow-gen,formula_Mg6TiFeH12_relaxed.cif,0.99916637,-0.0469009030806991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg6TiFeH12_relaxed.cif,-0.33846104,Mg6TiFeH12,3.1,1.5132745950421556
CrystalFlow-gen,formula_MgScCu2_relaxed.cif,-0.00042197108,-1.443875059325112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgScCu2_relaxed.cif,-0.23217937,MgScCu2,8.0,0.0
CrystalFlow-gen,formula_Mn4P2O11F_relaxed.cif,0.9979019,-0.1734089031386208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4P2O11F_relaxed.cif,-2.219618,Mn4P2O11F,2.611111111111111,1.5683993570547892
CrystalFlow-gen,formula_NaAs_relaxed.cif,-0.0028791614,-2.516489682882503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAs_relaxed.cif,-0.22014338,NaAs,12.0,0.0
CrystalFlow-gen,formula_Mg5Sc_relaxed.cif,-0.00015392154,-1.128515397882107e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg5Sc_relaxed.cif,-0.014756754,Mg5Sc,12.0,0.0
CrystalFlow-gen,formula_MgGeRh2_relaxed.cif,9.474903e-05,-1.3970131719082122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgGeRh2_relaxed.cif,-0.64843655,MgGeRh2,8.0,0.0
CrystalFlow-gen,formula_MgTi4Rh7_relaxed.cif,-0.0018627495,-0.0317212975996525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTi4Rh7_relaxed.cif,-0.67110217,MgTi4Rh7,5.833333333333333,2.4438130497691963
CrystalFlow-gen,formula_Na3Zr2O7_relaxed.cif,1.0011002,-1.882653174661448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Zr2O7_relaxed.cif,-2.4778192,Na3Zr2O7,2.75,1.5343293866268306
CrystalFlow-gen,formula_Lu3Si2S_relaxed.cif,-0.0015103295,-1.106900626028642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Si2S_relaxed.cif,-1.2593888,Lu3Si2S,5.333333333333333,0.7453559924999298
CrystalFlow-gen,formula_Mo_relaxed.cif,-0.00078285486,-7.977728071999841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo_relaxed.cif,-0.011321753,Mo,8.0,0.0
CrystalFlow-gen,formula_LuS2_relaxed.cif,1.0007329,-0.0223321230440834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuS2_relaxed.cif,-2.062414,LuS2,4.0,2.449489742783178
CrystalFlow-gen,formula_Lu2Ge6Au_relaxed.cif,-0.00047580153,-0.0552191353721918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Ge6Au_relaxed.cif,-0.4171537,Lu2Ge6Au,4.888888888888889,2.8458329944145997
CrystalFlow-gen,formula_MnPb4Se5_relaxed.cif,0.99727213,-0.0437521115782932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnPb4Se5_relaxed.cif,-0.4550125,MnPb4Se5,3.5,1.6278820596099706
CrystalFlow-gen,formula_Na7Sr2O7_relaxed.cif,1.0023293,-0.0263598175544887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na7Sr2O7_relaxed.cif,-1.8951726,Na7Sr2O7,5.0,0.8660254037844386
CrystalFlow-gen,formula_MgTiO3_relaxed.cif,1.0018258,-1.7460973913890667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTiO3_relaxed.cif,-3.282087,MgTiO3,3.1,1.6401219466856727
CrystalFlow-gen,formula_Mn4O6F7_relaxed.cif,0.97015536,-0.2059431009753656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4O6F7_relaxed.cif,-1.8292581,Mn4O6F7,1.9411764705882353,1.2588785034725114
CrystalFlow-gen,formula_Na(AgCl3)2_relaxed.cif,1.001967,-0.8294566463607813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na(AgCl3)2_relaxed.cif,-1.0047921,Na(AgCl3)2,2.6666666666666665,1.5634719199411433
CrystalFlow-gen,formula_LuZrFeIr_relaxed.cif,-0.00090470165,-8.592134097564388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuZrFeIr_relaxed.cif,-0.49752748,LuZrFeIr,8.0,0.0
CrystalFlow-gen,formula_Na5HgO4_relaxed.cif,1.0001885,-1.019867942533652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5HgO4_relaxed.cif,-1.3986303,Na5HgO4,3.2,1.6613247725836149
CrystalFlow-gen,formula_Mn3Co2Te9_relaxed.cif,0.0031144843,-0.1935407368523695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Co2Te9_relaxed.cif,-0.4482575,Mn3Co2Te9,3.5,1.917960226013936
CrystalFlow-gen,formula_Na3Mg3(AgO5)2_relaxed.cif,0.9987922,-0.1907007887798011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Mg3(AgO5)2_relaxed.cif,-1.4726647,Na3Mg3(AgO5)2,2.5555555555555554,1.4229164972072998
CrystalFlow-gen,formula_Mn3FeSeS5_relaxed.cif,-0.00031772256,-2.601826158785993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3FeSeS5_relaxed.cif,-0.8644327,Mn3FeSeS5,4.4,1.3564659966250536
CrystalFlow-gen,formula_Mn2CoNi2OF10_relaxed.cif,1.0005656,-0.1028484826861194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2CoNi2OF10_relaxed.cif,-2.2682302,Mn2CoNi2OF10,2.875,1.4523687548277813
CrystalFlow-gen,formula_Na3AlH5_relaxed.cif,0.9975203,-1.803359969668053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3AlH5_relaxed.cif,-0.22456965,Na3AlH5,2.5555555555555554,1.7708197167232473
CrystalFlow-gen,formula_LuAl3Rh2_relaxed.cif,-0.00038063526,-0.3560505966475981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAl3Rh2_relaxed.cif,-0.9248804,LuAl3Rh2,6.333333333333333,2.1343747458109497
CrystalFlow-gen,formula_MnNi2B3_relaxed.cif,-0.0013845079,-0.1053271287080649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnNi2B3_relaxed.cif,-0.25747645,MnNi2B3,3.5,1.707825127659933
CrystalFlow-gen,formula_MgZn2_relaxed.cif,-0.0016624928,-1.8904281625727104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZn2_relaxed.cif,-0.09770187,MgZn2,12.0,0.0
CrystalFlow-gen,formula_Na2BiMo2O7_relaxed.cif,0.99898076,-1.4857366513441177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2BiMo2O7_relaxed.cif,-1.9603899,Na2BiMo2O7,2.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_MnSiO4_relaxed.cif,0.99839413,-0.3772992396737835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnSiO4_relaxed.cif,-2.2894132,MnSiO4,2.25,1.3616778865306827
CrystalFlow-gen,formula_MgP5Au3_relaxed.cif,0.0032421425,-0.1899031475016962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgP5Au3_relaxed.cif,-0.1274209,MgP5Au3,2.4444444444444446,1.1653431646335017
CrystalFlow-gen,formula_Mg3Au_relaxed.cif,-7.1208924e-05,-0.9835322518735936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Au_relaxed.cif,-0.38865805,Mg3Au,8.0,0.0
CrystalFlow-gen,formula_LuGaAg_relaxed.cif,-0.0002425015,-2.313809734329742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuGaAg_relaxed.cif,-0.51148665,LuGaAg,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_Na15AlBi3P_relaxed.cif,0.99733305,-0.0137382080985312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na15AlBi3P_relaxed.cif,-0.29473996,Na15AlBi3P,3.95,2.2242976419535223
CrystalFlow-gen,formula_MnCu2Tc2(AsO4)3_relaxed.cif,0.000836879,-1.0900707361942936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCu2Tc2(AsO4)3_relaxed.cif,-1.5252724,MnCu2Tc2(AsO4)3,2.05,1.023474474522936
CrystalFlow-gen,formula_Na3TiOF5_relaxed.cif,1.0000517,-0.2592923388620261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3TiOF5_relaxed.cif,-3.2780313,Na3TiOF5,2.5,1.857417562100671
CrystalFlow-gen,formula_Na7Ag2S5Br4_relaxed.cif,0.9992267,-0.0374948462232557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na7Ag2S5Br4_relaxed.cif,-1.2029271,Na7Ag2S5Br4,3.1666666666666665,1.4624940645653537
CrystalFlow-gen,formula_MgTe_relaxed.cif,0.99860466,-4.2634888644222616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTe_relaxed.cif,-0.856663,MgTe,6.0,0.0
CrystalFlow-gen,formula_LuBi2O5_relaxed.cif,0.99967825,-9.787020205668394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuBi2O5_relaxed.cif,-2.3477457,LuBi2O5,3.0,1.0
CrystalFlow-gen,formula_MnFeMoO4_relaxed.cif,0.001611907,-1.7129772895220612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnFeMoO4_relaxed.cif,-1.8477163,MnFeMoO4,3.2857142857142856,0.880630571852711
CrystalFlow-gen,formula_LuCoGe3_relaxed.cif,0.0003310293,-1.0293724184010504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuCoGe3_relaxed.cif,-0.5275054,LuCoGe3,4.8,3.4292856398964493
CrystalFlow-gen,formula_Mn4AlZnS7_relaxed.cif,0.9985677,-1.1305620769321976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4AlZnS7_relaxed.cif,-0.9760965,Mn4AlZnS7,3.6923076923076925,0.7216024245882199
CrystalFlow-gen,formula_Na4CoIr4O11_relaxed.cif,-0.0006952435,-0.038271614978569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4CoIr4O11_relaxed.cif,-1.4162005,Na4CoIr4O11,2.7,1.2688577540449522
CrystalFlow-gen,formula_Lu4MgAgS8_relaxed.cif,1.0013065,-0.052568689833847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4MgAgS8_relaxed.cif,-1.9609542,Lu4MgAgS8,4.714285714285714,0.8806305718527108
CrystalFlow-gen,formula_Mg5Os_relaxed.cif,0.00023151562,-1.9312762725839787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg5Os_relaxed.cif,-0.024413139,Mg5Os,6.0,1.632993161855452
CrystalFlow-gen,formula_Mg2AlRh3_relaxed.cif,-0.0013615415,-0.0411130787188662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2AlRh3_relaxed.cif,-0.55627465,Mg2AlRh3,5.083333333333333,1.3202482931462383
CrystalFlow-gen,formula_Mg2UAs4_relaxed.cif,-0.0024263784,-0.6435528819662528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2UAs4_relaxed.cif,-0.49528408,Mg2UAs4,4.285714285714286,2.602981022612657
CrystalFlow-gen,formula_LuSi2Rh_relaxed.cif,0.0012389645,-0.1996784464761176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuSi2Rh_relaxed.cif,-0.87712467,LuSi2Rh,6.75,2.5860201081971503
CrystalFlow-gen,formula_LuMnSi_relaxed.cif,-0.00085074455,-1.4868342919168709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuMnSi_relaxed.cif,-0.52075773,LuMnSi,4.5,3.095695936834452
CrystalFlow-gen,formula_Mg2Sc_relaxed.cif,-0.00038698316,-1.1309125888991525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Sc_relaxed.cif,0.010123253,Mg2Sc,8.0,0.0
CrystalFlow-gen,formula_Na7F11_relaxed.cif,0.9984627,-0.034074277639248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na7F11_relaxed.cif,-2.4805737,Na7F11,3.111111111111111,1.9969111950679364
CrystalFlow-gen,formula_MnFe3(O3F)2_relaxed.cif,1.0005666,-0.2557875313700177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnFe3(O3F)2_relaxed.cif,-1.7655492,MnFe3(O3F)2,3.0833333333333335,1.114924013354971
CrystalFlow-gen,formula_Na2GaCo11P5_relaxed.cif,-0.00039907545,-2.403493187314452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2GaCo11P5_relaxed.cif,-0.41285667,Na2GaCo11P5,5.315789473684211,2.225513106512208
CrystalFlow-gen,formula_Na3Li3AlHgO8_relaxed.cif,0.99715114,-0.0682846195972293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Li3AlHgO8_relaxed.cif,-1.7776649,Na3Li3AlHgO8,2.4375,1.0588171466310885
CrystalFlow-gen,formula_NaCa2Ta2O7_relaxed.cif,0.99927425,-0.0667049404900745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCa2Ta2O7_relaxed.cif,-3.2491984,NaCa2Ta2O7,2.3333333333333335,1.247219128924647
CrystalFlow-gen,formula_Mn4Fe6SiGe7_relaxed.cif,-0.0023112893,-5.459643354814926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4Fe6SiGe7_relaxed.cif,-0.10536574,Mn4Fe6SiGe7,7.277777777777778,1.3664859862498715
CrystalFlow-gen,formula_MgZr4Zn4Ag_relaxed.cif,-0.00038306788,-0.0460086911006705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZr4Zn4Ag_relaxed.cif,-0.24129888,MgZr4Zn4Ag,5.7,2.1
CrystalFlow-gen,formula_Mn3Si3(PPd5)2_relaxed.cif,-0.000331603,-0.1497815785156822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Si3(PPd5)2_relaxed.cif,-0.53479505,Mn3Si3(PPd5)2,3.888888888888889,2.208289657150199
CrystalFlow-gen,formula_MgBi3F14_relaxed.cif,1.0033554,-6.644874622409454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgBi3F14_relaxed.cif,-2.710535,MgBi3F14,2.8333333333333335,2.29128784747792
CrystalFlow-gen,formula_MgTa3O7_relaxed.cif,1.0048828,-0.1845115749493107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTa3O7_relaxed.cif,-2.9399428,MgTa3O7,3.5454545454545454,1.3047909176733932
CrystalFlow-gen,formula_LuCoNi_relaxed.cif,-0.0012137033,-2.947459673280024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuCoNi_relaxed.cif,-0.42700145,LuCoNi,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Na2La4(PtO3)3_relaxed.cif,0.9989412,-0.1880796095031679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2La4(PtO3)3_relaxed.cif,-2.498048,Na2La4(PtO3)3,2.5,1.0137937550497031
CrystalFlow-gen,formula_Mn6O11F_relaxed.cif,-0.0007037297,-0.1352618281337293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn6O11F_relaxed.cif,-1.7416372,Mn6O11F,3.1666666666666665,1.3437096247164249
CrystalFlow-gen,formula_MoSeS_relaxed.cif,0.21553127,-5.413465673593149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoSeS_relaxed.cif,-0.8640305,MoSeS,4.0,1.4142135623730951
CrystalFlow-gen,formula_MgC3_relaxed.cif,0.00035889447,-7.959017773187908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgC3_relaxed.cif,0.32073224,MgC3,3.5,2.692582403567252
CrystalFlow-gen,formula_Lu2Te_relaxed.cif,-0.0005607903,-0.020917582538724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Te_relaxed.cif,-0.8726853,Lu2Te,5.866666666666666,1.0241527663824812
CrystalFlow-gen,formula_MnGe_relaxed.cif,-0.0015465207,-1.0048636445745888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnGe_relaxed.cif,-0.029515177,MnGe,6.0,0.0
CrystalFlow-gen,formula_Mg2Cu2H3O7_relaxed.cif,0.9979818,-0.0540177372274864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Cu2H3O7_relaxed.cif,-1.6032981,Mg2Cu2H3O7,2.357142857142857,1.444553458296906
CrystalFlow-gen,formula_Mg2Pd_relaxed.cif,-0.0007720776,-0.0192004254883367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Pd_relaxed.cif,-0.48462477,Mg2Pd,6.0,1.632993161855452
CrystalFlow-gen,formula_Na4Cu3Sb2_relaxed.cif,1.0010464,-1.887551429103927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Cu3Sb2_relaxed.cif,-0.25629824,Na4Cu3Sb2,3.7777777777777777,0.7856742013183862
CrystalFlow-gen,formula_MgCd3_relaxed.cif,-0.00231044,-0.0861827791481556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCd3_relaxed.cif,-0.054189533,MgCd3,12.0,0.0
CrystalFlow-gen,formula_MnZn(CuS3)3_relaxed.cif,0.002969578,-0.2136610656193697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnZn(CuS3)3_relaxed.cif,-0.62404585,MnZn(CuS3)3,2.9285714285714284,1.6241167144145818
CrystalFlow-gen,formula_Na3V2O7_relaxed.cif,0.99919844,-0.3613715178770446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3V2O7_relaxed.cif,-2.12945,Na3V2O7,2.0,1.1547005383792515
CrystalFlow-gen,formula_Mg5Sb_relaxed.cif,9.0152025e-07,-9.50975680228192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg5Sb_relaxed.cif,-0.16897783,Mg5Sb,12.0,0.0
CrystalFlow-gen,formula_Lu2TlHg_relaxed.cif,-0.0012290925,-8.027318174569726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2TlHg_relaxed.cif,-0.37154752,Lu2TlHg,8.0,0.0
CrystalFlow-gen,formula_MgGe2F6_relaxed.cif,1.0007238,-0.6656130844402056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgGe2F6_relaxed.cif,-2.8174832,MgGe2F6,2.5555555555555554,1.2120791238484128
CrystalFlow-gen,formula_Mg4Al7Si9_relaxed.cif,-0.00035462528,-1.657548032636302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4Al7Si9_relaxed.cif,0.12623364,Mg4Al7Si9,5.2,2.039607805437114
CrystalFlow-gen,formula_LuInPt_relaxed.cif,0.00056266785,-0.2994778349424079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuInPt_relaxed.cif,-0.9518385,LuInPt,4.888888888888889,1.5947444549341472
CrystalFlow-gen,formula_MnV2(FeO6)2_relaxed.cif,1.0001731,-0.608884682028209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnV2(FeO6)2_relaxed.cif,-1.5374053,MnV2(FeO6)2,1.8235294117647058,0.8564835163859434
CrystalFlow-gen,formula_Na3Ge_relaxed.cif,-0.00084631145,-0.4861961598426075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Ge_relaxed.cif,0.0934377,Na3Ge,8.0,0.0
CrystalFlow-gen,formula_Mn2GaCu_relaxed.cif,-0.0017711483,-1.427636101506499e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2GaCu_relaxed.cif,0.02444747,Mn2GaCu,12.0,0.0
CrystalFlow-gen,formula_Mn3P4O13_relaxed.cif,1.0001597,-1.1124545441283038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3P4O13_relaxed.cif,-2.537843,Mn3P4O13,2.15,1.3143439428094914
CrystalFlow-gen,formula_Mg3As2Br_relaxed.cif,0.99688494,-0.9751306205286396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3As2Br_relaxed.cif,-0.7958983,Mg3As2Br,4.666666666666667,1.4907119849998596
CrystalFlow-gen,formula_Na3Dy3AlSe7_relaxed.cif,0.99953794,-0.0287542704741889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Dy3AlSe7_relaxed.cif,-1.7162442,Na3Dy3AlSe7,3.5714285714285716,1.7202277969703281
CrystalFlow-gen,formula_MgBPd4_relaxed.cif,-0.0012014881,-0.3822138058733118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgBPd4_relaxed.cif,-0.48956805,MgBPd4,2.5,1.8027756377319946
CrystalFlow-gen,formula_MnReBiO7_relaxed.cif,0.998245,-0.6025317086698094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnReBiO7_relaxed.cif,-1.8246998,MnReBiO7,1.8,0.9797958971132713
CrystalFlow-gen,formula_Mg2VCo3S8_relaxed.cif,0.0046607815,-0.0663786160256609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2VCo3S8_relaxed.cif,-1.0301218,Mg2VCo3S8,3.7857142857142856,1.4232042032265197
CrystalFlow-gen,formula_Mg3ClO16_relaxed.cif,0.9977553,-0.0574085992701619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3ClO16_relaxed.cif,-0.94744015,Mg3ClO16,1.55,0.9733961166965891
CrystalFlow-gen,formula_MgSc_relaxed.cif,-0.00040907785,-0.4698994147319518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSc_relaxed.cif,0.018244237,MgSc,8.0,0.0
CrystalFlow-gen,formula_Lu4MgO9_relaxed.cif,0.99970317,-0.0598145660805922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4MgO9_relaxed.cif,-3.1883276,Lu4MgO9,3.5714285714285716,1.3997084244475304
CrystalFlow-gen,formula_Lu2Ga10Ni3_relaxed.cif,-0.0017415024,-0.0247401238720018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Ga10Ni3_relaxed.cif,-0.4675364,Lu2Ga10Ni3,4.866666666666666,1.6679994670929073
CrystalFlow-gen,formula_MgZr3_relaxed.cif,0.0007194914,-1.1192086710305657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZr3_relaxed.cif,0.0935542,MgZr3,12.0,0.0
CrystalFlow-gen,formula_Mg2ZnAg_relaxed.cif,-0.0006126836,-0.4511893724555398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2ZnAg_relaxed.cif,-0.16051121,Mg2ZnAg,8.0,0.0
CrystalFlow-gen,formula_Mn4O3F5_relaxed.cif,0.99868417,-0.0892212871216554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4O3F5_relaxed.cif,-2.4443145,Mn4O3F5,2.8333333333333335,0.9860132971832694
CrystalFlow-gen,formula_MoW3(SeS3)2_relaxed.cif,0.40648586,-6.022490137704538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoW3(SeS3)2_relaxed.cif,-0.8372123,MoW3(SeS3)2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Mn2V2Cr3BAs2_relaxed.cif,-0.0015664436,-0.0397151262669188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2V2Cr3BAs2_relaxed.cif,-0.20118353,Mn2V2Cr3BAs2,3.8,3.059411708155671
CrystalFlow-gen,formula_Na2SmAl2W2O13_relaxed.cif,1.0000027,-0.3086930715412823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2SmAl2W2O13_relaxed.cif,-2.3581812,Na2SmAl2W2O13,2.45,1.4309088021254186
CrystalFlow-gen,formula_Mg3BiO4_relaxed.cif,0.99743974,-1.3886113504267197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3BiO4_relaxed.cif,-2.3412845,Mg3BiO4,3.0,0.5
CrystalFlow-gen,formula_MnCr3N4_relaxed.cif,-1.2855977e-05,-3.957540172211388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCr3N4_relaxed.cif,-0.551687,MnCr3N4,4.0625,1.3448396744593758
CrystalFlow-gen,formula_Mn2WO6_relaxed.cif,0.999905,-0.3284620568176299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2WO6_relaxed.cif,-1.9582547,Mn2WO6,3.0555555555555554,1.4326441064697364
CrystalFlow-gen,formula_Mn2Nb2O7_relaxed.cif,1.0015656,-1.0888286195343353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Nb2O7_relaxed.cif,-2.6107304,Mn2Nb2O7,2.4545454545454546,0.9875254992000196
CrystalFlow-gen,formula_MnTlTe2_relaxed.cif,0.00272502,-0.4170777520282519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnTlTe2_relaxed.cif,-0.11004801,MnTlTe2,2.75,1.0897247358851685
CrystalFlow-gen,formula_MgInCu2_relaxed.cif,-0.00013694167,-0.5679577981787117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgInCu2_relaxed.cif,-0.11397074,MgInCu2,8.0,0.0
CrystalFlow-gen,formula_Lu9Ga7_relaxed.cif,-0.00068707764,-0.0131090999338254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu9Ga7_relaxed.cif,-0.5326296,Lu9Ga7,5.8125,1.2854352375751958
CrystalFlow-gen,formula_MnAg2(SbS2)4_relaxed.cif,0.9997443,-0.038324769129059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAg2(SbS2)4_relaxed.cif,-0.51642066,MnAg2(SbS2)4,2.6,1.0832051206181281
CrystalFlow-gen,formula_Na2ZnGa2_relaxed.cif,-0.0019234084,-0.7819827220097146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2ZnGa2_relaxed.cif,-0.18014118,Na2ZnGa2,4.8,2.9257477676655586
CrystalFlow-gen,formula_Mg3Pb_relaxed.cif,-0.0003085062,-4.872564195344796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Pb_relaxed.cif,-0.016934052,Mg3Pb,12.0,0.0
CrystalFlow-gen,formula_Na3Si5Ru8_relaxed.cif,-0.0018418059,-1.2958934319291224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Si5Ru8_relaxed.cif,-0.27170646,Na3Si5Ru8,4.375,2.1469455046647083
CrystalFlow-gen,formula_Lu5Zn5Ni2_relaxed.cif,-0.00070652366,-1.569693992329622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu5Zn5Ni2_relaxed.cif,-0.4105288,Lu5Zn5Ni2,4.0,2.48327740429189
CrystalFlow-gen,formula_Lu2Ga3Pd4_relaxed.cif,-0.00011155009,-0.0427559639590917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Ga3Pd4_relaxed.cif,-0.83826065,Lu2Ga3Pd4,5.111111111111111,1.852592444503674
CrystalFlow-gen,formula_Lu3Ge8Au3_relaxed.cif,-7.196516e-05,-0.9260784897616596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Ge8Au3_relaxed.cif,-0.4738766,Lu3Ge8Au3,5.428571428571429,2.744196101756935
CrystalFlow-gen,formula_Na5Sb4S4O7_relaxed.cif,0.9999732,-0.0712184349973461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Sb4S4O7_relaxed.cif,-1.6031165,Na5Sb4S4O7,1.75,0.7664854858377946
CrystalFlow-gen,formula_Na3Si5O12_relaxed.cif,0.9911524,-0.36548498886114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Si5O12_relaxed.cif,-2.7152715,Na3Si5O12,2.35,1.1521718621802912
CrystalFlow-gen,formula_MgZn2Cu_relaxed.cif,-0.0005987957,-0.0363828194806018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZn2Cu_relaxed.cif,-0.12054177,MgZn2Cu,12.0,0.0
CrystalFlow-gen,formula_MgZr4Cu_relaxed.cif,0.00055117905,-3.022524993586868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZr4Cu_relaxed.cif,-0.020459756,MgZr4Cu,8.833333333333334,3.4840908267278126
CrystalFlow-gen,formula_Mg(CrS2)2_relaxed.cif,0.9685998,-0.051594989771108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg(CrS2)2_relaxed.cif,-1.1897067,Mg(CrS2)2,4.142857142857143,1.355261854357877
CrystalFlow-gen,formula_MgV5O8_relaxed.cif,0.99724436,-0.1617640076113311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgV5O8_relaxed.cif,-2.458774,MgV5O8,3.7142857142857144,0.9583148474999098
CrystalFlow-gen,formula_Mg4GeMo_relaxed.cif,0.0034957714,-0.0917170149016669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4GeMo_relaxed.cif,0.024947986,Mg4GeMo,5.333333333333333,2.357022603955158
CrystalFlow-gen,formula_MgNi_relaxed.cif,-0.00014604628,-2.416973192427438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgNi_relaxed.cif,-0.17136474,MgNi,7.0,3.3166247903554
CrystalFlow-gen,formula_Mn3Si5O12_relaxed.cif,1.0012615,-0.4675619758885099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Si5O12_relaxed.cif,-2.7351594,Mn3Si5O12,2.4,1.2409673645990857
CrystalFlow-gen,formula_Mg2P3Os_relaxed.cif,-0.0023958087,-3.9236919565206616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2P3Os_relaxed.cif,-0.54078144,Mg2P3Os,5.333333333333333,1.7950549357115013
CrystalFlow-gen,formula_NaCO2_relaxed.cif,0.9998615,-2.3499884711906094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCO2_relaxed.cif,-1.9221838,NaCO2,2.0,1.4719601443879744
CrystalFlow-gen,formula_Mn2CuNi5_relaxed.cif,-0.00039974973,5.936462357464463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2CuNi5_relaxed.cif,-0.097794,Mn2CuNi5,11.5,0.8660254037844386
CrystalFlow-gen,formula_Mg4GaO5_relaxed.cif,0.99847174,-2.2146344754099068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4GaO5_relaxed.cif,-2.7402203,Mg4GaO5,4.7,1.0049875621120892
CrystalFlow-gen,formula_Na4Co4PO11_relaxed.cif,0.99869156,-0.2208334112688534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Co4PO11_relaxed.cif,-1.7454467,Na4Co4PO11,2.3,1.268857754044952
CrystalFlow-gen,formula_MnCrTc2_relaxed.cif,-0.0018464066,-3.2512565105053546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCrTc2_relaxed.cif,-0.05283864,MnCrTc2,8.0,0.0
CrystalFlow-gen,formula_Na3Bi_relaxed.cif,0.00083680823,-0.9110039496324088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Bi_relaxed.cif,-0.29755476,Na3Bi,8.0,0.0
CrystalFlow-gen,formula_MoC_relaxed.cif,-0.00022096187,-2.021600618590772e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoC_relaxed.cif,-0.07984292,MoC,6.0,0.0
CrystalFlow-gen,formula_Na3CaS2_relaxed.cif,0.99975324,-0.1100272596144636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3CaS2_relaxed.cif,-1.4129889,Na3CaS2,4.666666666666667,1.699673171197595
CrystalFlow-gen,formula_Lu3H4O4F_relaxed.cif,1.0000111,-7.473171272037212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3H4O4F_relaxed.cif,-2.5551426,Lu3H4O4F,2.75,2.0463381929681126
CrystalFlow-gen,formula_Na3CuCl4_relaxed.cif,1.0005993,-0.4994341316166129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3CuCl4_relaxed.cif,-1.7771039,Na3CuCl4,4.25,2.277608394786075
CrystalFlow-gen,formula_MnVIr2_relaxed.cif,-0.0023127943,-8.487764185583593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnVIr2_relaxed.cif,-0.43551564,MnVIr2,12.0,0.0
CrystalFlow-gen,formula_Mg3RhO3_relaxed.cif,0.99848497,-0.4470585897103264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3RhO3_relaxed.cif,-2.2126217,Mg3RhO3,4.0,1.4142135623730951
CrystalFlow-gen,formula_Na6Pd2F11_relaxed.cif,1.0013355,-0.074418331514997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na6Pd2F11_relaxed.cif,-2.5300045,Na6Pd2F11,3.1052631578947367,1.943808980275725
CrystalFlow-gen,formula_Mg5Co4O9_relaxed.cif,0.9985421,-0.1505791185081957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg5Co4O9_relaxed.cif,-2.2079966,Mg5Co4O9,4.888888888888889,0.9938079899999065
CrystalFlow-gen,formula_Na5Li2_relaxed.cif,-0.0037106015,-9.970241954518705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Li2_relaxed.cif,0.078163,Na5Li2,7.428571428571429,0.4948716593053935
CrystalFlow-gen,formula_MnAl4_relaxed.cif,0.00038110465,-0.1989218070865162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAl4_relaxed.cif,-0.20999852,MnAl4,10.8,0.9797958971132713
CrystalFlow-gen,formula_MnVCr2_relaxed.cif,-0.0027389415,-5.4900608994674016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnVCr2_relaxed.cif,-0.036404327,MnVCr2,8.0,0.0
CrystalFlow-gen,formula_Lu4Mg2Ni3_relaxed.cif,-0.0010355487,2.575343497098584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4Mg2Ni3_relaxed.cif,-0.32392704,Lu4Mg2Ni3,3.7777777777777777,1.8724777273725242
CrystalFlow-gen,formula_Mg2TiSi3_relaxed.cif,-0.0003720969,-4.266169248718625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2TiSi3_relaxed.cif,-0.26221058,Mg2TiSi3,9.0,3.0
CrystalFlow-gen,formula_Na2H3Cl_relaxed.cif,0.9989641,-2.6328858533349875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2H3Cl_relaxed.cif,-0.7878318,Na2H3Cl,1.6666666666666667,0.7453559924999299
CrystalFlow-gen,formula_Mn2GaCo5_relaxed.cif,-0.0017496049,-1.0881659699832444e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2GaCo5_relaxed.cif,-0.086084,Mn2GaCo5,12.0,0.0
CrystalFlow-gen,formula_MoWSe4_relaxed.cif,-0.0020760521,-0.6418647692711721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoWSe4_relaxed.cif,-0.7132089,MoWSe4,4.0,1.632993161855452
CrystalFlow-gen,formula_MoW_relaxed.cif,-0.0013611428,-5.808921910894008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoW_relaxed.cif,0.028869823,MoW,6.0,0.0
CrystalFlow-gen,formula_Mg2PtAu_relaxed.cif,0.00018333644,-7.72220455328091e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2PtAu_relaxed.cif,-0.7429099,Mg2PtAu,8.0,0.0
CrystalFlow-gen,formula_NaCa2MgAl2O7_relaxed.cif,0.9997144,-0.1021594553082985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCa2MgAl2O7_relaxed.cif,-2.9383337,NaCa2MgAl2O7,2.923076923076923,1.6853001769389728
CrystalFlow-gen,formula_Mn3BeCoCuO8_relaxed.cif,-0.0008324869,-0.0684369563000071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3BeCoCuO8_relaxed.cif,-1.8520346,Mn3BeCoCuO8,3.357142857142857,1.444553458296906
CrystalFlow-gen,formula_MgAlB5PO12_relaxed.cif,0.9999399,-2.1587199622129014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAlB5PO12_relaxed.cif,-2.9380178,MgAlB5PO12,2.15,0.9630680142129111
CrystalFlow-gen,formula_LuV4Co_relaxed.cif,-0.0015479103,-4.063417427563708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuV4Co_relaxed.cif,-0.065790705,LuV4Co,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Mn3Fe4WO12_relaxed.cif,1.0002525,-1.002414434627724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Fe4WO12_relaxed.cif,-1.8011893,Mn3Fe4WO12,3.2,0.9797958971132711
CrystalFlow-gen,formula_Mg3ScTa3O12_relaxed.cif,1.000926,-0.8399134830808977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3ScTa3O12_relaxed.cif,-3.3884497,Mg3ScTa3O12,3.263157894736842,1.481183924154767
CrystalFlow-gen,formula_Na9Mn2S2O7_relaxed.cif,0.9994433,-0.0738725989722532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na9Mn2S2O7_relaxed.cif,-1.5264294,Na9Mn2S2O7,2.7,1.1874342087037917
CrystalFlow-gen,formula_Mg2SiSb_relaxed.cif,-0.000284113,-1.147975398477039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2SiSb_relaxed.cif,-0.05758582,Mg2SiSb,5.625,3.276335605520289
CrystalFlow-gen,formula_MnCuP2_relaxed.cif,-0.00030682236,-0.1990167882686346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCuP2_relaxed.cif,-0.3134489,MnCuP2,6.75,0.82915619758885
CrystalFlow-gen,formula_Na3Cu5O6_relaxed.cif,0.0027506128,-0.0216747840168194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Cu5O6_relaxed.cif,-1.2118883,Na3Cu5O6,3.142857142857143,1.1866605518454392
CrystalFlow-gen,formula_Na2ReAgO6_relaxed.cif,0.99947906,-0.3447709368774441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2ReAgO6_relaxed.cif,-1.6277364,Na2ReAgO6,2.2,1.5362291495737217
CrystalFlow-gen,formula_Mg2PS_relaxed.cif,1.0001134,-2.622367536747336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2PS_relaxed.cif,-1.0915654,Mg2PS,4.0,0.0
CrystalFlow-gen,formula_Na4Ca2EuMgS6_relaxed.cif,1.0016983,-0.0474301856440626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Ca2EuMgS6_relaxed.cif,-1.730821,Na4Ca2EuMgS6,3.7142857142857144,1.3324827218698305
CrystalFlow-gen,formula_Mg3Sn2_relaxed.cif,-0.0007682219,-1.034192625902009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Sn2_relaxed.cif,-0.1224879,Mg3Sn2,8.8,1.6
CrystalFlow-gen,formula_Na4La3Rh2O8F3_relaxed.cif,0.99996877,-0.0971083608923583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4La3Rh2O8F3_relaxed.cif,-2.6844144,Na4La3Rh2O8F3,2.8,1.2083045973594573
CrystalFlow-gen,formula_Mn2RuRh_relaxed.cif,-0.0029123276,-1.2659102963320914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2RuRh_relaxed.cif,-0.15218265,Mn2RuRh,8.0,0.0
CrystalFlow-gen,formula_LuTe5_relaxed.cif,-0.0017817467,-0.3881125927502422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuTe5_relaxed.cif,-0.7793046,LuTe5,4.666666666666667,2.8674417556808756
CrystalFlow-gen,formula_Mg3Co5O12_relaxed.cif,0.9984262,-0.0604920715113017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Co5O12_relaxed.cif,-1.6147996,Mg3Co5O12,2.8,1.32664991614216
CrystalFlow-gen,formula_Mn3BiO5F3_relaxed.cif,1.0012947,-0.1466689023744155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3BiO5F3_relaxed.cif,-2.000981,Mn3BiO5F3,2.9166666666666665,1.5523280008497633
CrystalFlow-gen,formula_MgRh3_relaxed.cif,-0.0010775141,-1.252253279723896e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgRh3_relaxed.cif,-0.31185973,MgRh3,12.0,0.0
CrystalFlow-gen,formula_MgP2WO7_relaxed.cif,0.99957466,-1.1810061301860046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgP2WO7_relaxed.cif,-2.2893326,MgP2WO7,1.8181818181818181,1.113404428537808
CrystalFlow-gen,formula_Na2Al2S2O11F3_relaxed.cif,1.0012094,-0.5190369853640586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Al2S2O11F3_relaxed.cif,-2.1124685,Na2Al2S2O11F3,1.9,1.3747727084867523
CrystalFlow-gen,formula_MnFe2Ge_relaxed.cif,-0.0012591332,-8.236180297160165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnFe2Ge_relaxed.cif,-0.095667556,MnFe2Ge,8.0,0.0
CrystalFlow-gen,formula_MgAlPd2_relaxed.cif,0.0005503185,-1.09563167593237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAlPd2_relaxed.cif,-0.8026943,MgAlPd2,8.0,0.0
CrystalFlow-gen,formula_Lu3Rh_relaxed.cif,-0.0005515255,-0.0115347246166239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Rh_relaxed.cif,-0.5773991,Lu3Rh,3.125,1.9324531042175384
CrystalFlow-gen,formula_MnFe2Co2SbO12_relaxed.cif,0.99888337,-0.0745224843896473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnFe2Co2SbO12_relaxed.cif,-1.3645796,MnFe2Co2SbO12,3.111111111111111,1.3286956381223776
CrystalFlow-gen,formula_LuTlSeS_relaxed.cif,1.000811,-0.0872546949370219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuTlSeS_relaxed.cif,-1.6813775,LuTlSeS,4.5,1.5
CrystalFlow-gen,formula_MgCdAs_relaxed.cif,-0.0014036894,-1.080071557247142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCdAs_relaxed.cif,-0.20736602,MgCdAs,5.0,1.3333333333333333
CrystalFlow-gen,formula_MnZn2Au_relaxed.cif,-0.0009080097,-1.0913039314559692e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnZn2Au_relaxed.cif,-0.013009816,MnZn2Au,12.0,0.0
CrystalFlow-gen,formula_Mg3In7Ir3_relaxed.cif,0.00028724223,-0.0359805812586227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3In7Ir3_relaxed.cif,-0.2680095,Mg3In7Ir3,4.0,2.1838568563966754
CrystalFlow-gen,formula_Lu2FeB2C3_relaxed.cif,0.0014585108,-1.297714474033783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2FeB2C3_relaxed.cif,-0.46922025,Lu2FeB2C3,3.25,2.817356917396161
CrystalFlow-gen,formula_Na3Fe2F7_relaxed.cif,1.0005392,-1.4757522858346368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Fe2F7_relaxed.cif,-2.8057399,Na3Fe2F7,2.6666666666666665,1.4907119849998598
CrystalFlow-gen,formula_Na4ClF15_relaxed.cif,1.0027322,-0.1304628009686214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4ClF15_relaxed.cif,-1.6789917,Na4ClF15,2.0,1.8439088914585775
CrystalFlow-gen,formula_Mn5Si3N_relaxed.cif,-0.00035876036,-1.612239882295305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5Si3N_relaxed.cif,-0.45980257,Mn5Si3N,5.444444444444445,4.085505846855608
CrystalFlow-gen,formula_LuRh3C_relaxed.cif,-0.0010244548,-7.212914810713048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuRh3C_relaxed.cif,-0.54174674,LuRh3C,4.8,3.919183588453085
CrystalFlow-gen,formula_MgSnPd2_relaxed.cif,-7.148832e-05,-1.0612713553629373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSnPd2_relaxed.cif,-0.63880944,MgSnPd2,8.0,0.0
CrystalFlow-gen,formula_Mg2VO5_relaxed.cif,0.99906504,-0.6689896501707785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2VO5_relaxed.cif,-2.39482,Mg2VO5,2.5625,1.539835624344365
CrystalFlow-gen,formula_Mn2InTc_relaxed.cif,-0.0016228072,-0.0974864903924519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2InTc_relaxed.cif,0.117975384,Mn2InTc,6.5,2.598076211353316
CrystalFlow-gen,formula_Na2TlBi_relaxed.cif,0.995298,-0.0398902010289232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2TlBi_relaxed.cif,-0.29352713,Na2TlBi,12.0,0.0
CrystalFlow-gen,formula_Na3Tl3Te8_relaxed.cif,0.9996712,-0.0740230906690211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Tl3Te8_relaxed.cif,-0.6514582,Na3Tl3Te8,2.7142857142857144,1.8294640678379568
CrystalFlow-gen,formula_Mg6GaGe_relaxed.cif,-0.0006800331,-8.995829761621985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg6GaGe_relaxed.cif,-0.13833112,Mg6GaGe,12.0,0.0
CrystalFlow-gen,formula_MgSi3_relaxed.cif,-0.0013684407,-0.7235824852992201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSi3_relaxed.cif,0.20761251,MgSi3,5.75,1.479019945774904
CrystalFlow-gen,formula_Mn3Ga_relaxed.cif,-0.0023589283,-1.9043499969343019e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Ga_relaxed.cif,-0.066440344,Mn3Ga,8.0,0.0
CrystalFlow-gen,formula_Lu3Al2O7_relaxed.cif,1.0016322,-0.1017993364140222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Al2O7_relaxed.cif,-3.7405937,Lu3Al2O7,2.3333333333333335,1.4907119849998598
CrystalFlow-gen,formula_Na2CdCo2ClF6_relaxed.cif,1.0005938,-2.198515648180789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2CdCo2ClF6_relaxed.cif,-2.3738298,Na2CdCo2ClF6,3.0833333333333335,1.3202482931462383
CrystalFlow-gen,formula_Mn2Al2S7_relaxed.cif,1.0028038,-0.1031718767820554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Al2S7_relaxed.cif,-1.0190967,Mn2Al2S7,3.3636363636363638,1.36666330712481
CrystalFlow-gen,formula_Lu2TiO4_relaxed.cif,9.55984e-05,-4.207377921859651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2TiO4_relaxed.cif,-3.4616086,Lu2TiO4,3.0,1.1952286093343936
CrystalFlow-gen,formula_MoS2_relaxed.cif,-0.001663845,-3.809133206727388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoS2_relaxed.cif,-0.8802005,MoS2,2.4444444444444446,1.5713484026367723
CrystalFlow-gen,formula_Lu3Pd_relaxed.cif,0.00030577183,-9.09516113200348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Pd_relaxed.cif,-0.5139015,Lu3Pd,3.5,1.8708286933869707
CrystalFlow-gen,formula_MnV2Ge_relaxed.cif,-0.00095909834,-1.286701785464062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnV2Ge_relaxed.cif,-0.33723077,MnV2Ge,9.0,1.7320508075688772
CrystalFlow-gen,formula_MgAg3_relaxed.cif,-0.00066105276,-1.031104629307009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAg3_relaxed.cif,-0.117632285,MgAg3,11.5,0.8660254037844386
CrystalFlow-gen,formula_Lu2CuSi3_relaxed.cif,-0.00033893436,-3.576575085696887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2CuSi3_relaxed.cif,-0.6294597,Lu2CuSi3,6.0,4.242640687119285
CrystalFlow-gen,formula_MnCrGaRu_relaxed.cif,-0.001403477,-8.797960052953796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCrGaRu_relaxed.cif,-0.111022204,MnCrGaRu,8.0,0.0
CrystalFlow-gen,formula_MgBe6NbN6_relaxed.cif,0.0009913892,-0.2133713192482273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgBe6NbN6_relaxed.cif,-1.2700546,MgBe6NbN6,3.0714285714285716,0.4573660169594893
CrystalFlow-gen,formula_MnVGa2_relaxed.cif,-0.0012721494,-1.0667155416052313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnVGa2_relaxed.cif,-0.13916099,MnVGa2,12.0,0.0
CrystalFlow-gen,formula_Mn2Ni8B7N_relaxed.cif,-0.0017779619,-0.2097351973147318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Ni8B7N_relaxed.cif,-0.28901753,Mn2Ni8B7N,3.3333333333333335,1.4529663145135578
CrystalFlow-gen,formula_MnInBiSb2_relaxed.cif,-0.0007578023,-0.2157468626111194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnInBiSb2_relaxed.cif,-0.021307841,MnInBiSb2,3.4,0.4898979485566356
CrystalFlow-gen,formula_MnAlTc2_relaxed.cif,-0.00068712234,-1.3059777309928376e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAlTc2_relaxed.cif,-0.22832337,MnAlTc2,8.0,0.0
CrystalFlow-gen,formula_Mg3(Ga2Cu)2_relaxed.cif,-0.0003198944,-1.1937704371475288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3(Ga2Cu)2_relaxed.cif,-0.18420948,Mg3(Ga2Cu)2,6.444444444444445,2.0608041101101566
CrystalFlow-gen,formula_Na5CrO4_relaxed.cif,0.9986186,-0.1380999777782976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5CrO4_relaxed.cif,-1.7239118,Na5CrO4,2.6,1.4282856857085702
CrystalFlow-gen,formula_NaAuO_relaxed.cif,-0.00049188733,-3.980695602568929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAuO_relaxed.cif,-1.0957843,NaAuO,2.6666666666666665,0.9428090415820634
CrystalFlow-gen,formula_MgMn6Sn5W2_relaxed.cif,-0.00037482753,-2.126406193000149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgMn6Sn5W2_relaxed.cif,0.08607875,MgMn6Sn5W2,8.0,1.7728105208558367
CrystalFlow-gen,formula_MgHF_relaxed.cif,0.99888575,-1.523707054413996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgHF_relaxed.cif,-2.063018,MgHF,4.0,1.4142135623730951
CrystalFlow-gen,formula_MoP9_relaxed.cif,1.0000472,-0.1464620353305055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoP9_relaxed.cif,-0.20873365,MoP9,2.8,0.9797958971132712
CrystalFlow-gen,formula_Lu2NiO4_relaxed.cif,1.0000339,-0.6034374772031176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2NiO4_relaxed.cif,-3.1730735,Lu2NiO4,3.857142857142857,1.406979685970872
CrystalFlow-gen,formula_Lu4Ga6Ru3Rh4_relaxed.cif,-0.0010228455,-0.3708542141524009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4Ga6Ru3Rh4_relaxed.cif,-0.704139,Lu4Ga6Ru3Rh4,4.529411764705882,1.288758958835685
CrystalFlow-gen,formula_Mg6BiRh2_relaxed.cif,-1.777336e-05,-0.1024106637854925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg6BiRh2_relaxed.cif,-0.31738424,Mg6BiRh2,4.222222222222222,2.9355210696939795
CrystalFlow-gen,formula_Mg3Ga_relaxed.cif,-0.000109981745,-0.0205339252796595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Ga_relaxed.cif,-0.11603987,Mg3Ga,10.375,1.2183492931011204
CrystalFlow-gen,formula_Lu3Si2C_relaxed.cif,-0.00018391013,-0.3832113211537691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Si2C_relaxed.cif,-0.7051151,Lu3Si2C,1.3888888888888888,0.7556372504853024
CrystalFlow-gen,formula_Lu3Mn5O12_relaxed.cif,1.0003358,-0.1060847967124442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Mn5O12_relaxed.cif,-2.801628,Lu3Mn5O12,3.2,1.5362291495737217
CrystalFlow-gen,formula_Na2F3_relaxed.cif,0.99881697,-2.000857391617821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2F3_relaxed.cif,-2.4932225,Na2F3,4.1,1.2206555615733703
CrystalFlow-gen,formula_LuGePt_relaxed.cif,4.081428e-05,-0.0468756575800765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuGePt_relaxed.cif,-1.0230665,LuGePt,5.166666666666667,2.6087459737497545
CrystalFlow-gen,formula_Mo2Se3S_relaxed.cif,0.023154631,-4.879462897342965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo2Se3S_relaxed.cif,-0.7338238,Mo2Se3S,4.0,1.4142135623730951
CrystalFlow-gen,formula_MgP2CO7_relaxed.cif,0.99865556,-0.9173616076475604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgP2CO7_relaxed.cif,-2.471763,MgP2CO7,1.7272727272727273,1.0523488093445659
CrystalFlow-gen,formula_Mg3Hg_relaxed.cif,-0.000312604,-1.115777457037335e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Hg_relaxed.cif,-0.16251935,Mg3Hg,12.0,0.0
CrystalFlow-gen,formula_Na3CdCl5_relaxed.cif,0.99987555,-0.2618023236024358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3CdCl5_relaxed.cif,-1.8204273,Na3CdCl5,4.0,0.816496580927726
CrystalFlow-gen,formula_Mg_relaxed.cif,0.001277715,-3.3620860797831525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg_relaxed.cif,-0.015834019,Mg,12.0,0.0
CrystalFlow-gen,formula_Mg2H5O6_relaxed.cif,0.99843943,-5.0715355647226446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2H5O6_relaxed.cif,-1.7194788,Mg2H5O6,1.4615384615384615,1.08240363688233
CrystalFlow-gen,formula_LuBiO3_relaxed.cif,0.99992085,-3.411096908645537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuBiO3_relaxed.cif,-2.809361,LuBiO3,4.4,0.7999999999999999
CrystalFlow-gen,formula_Na4Eu3Rh2O11_relaxed.cif,-0.0024937056,-0.0570399166723569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Eu3Rh2O11_relaxed.cif,-1.9476577,Na4Eu3Rh2O11,2.45,1.1608186766243898
CrystalFlow-gen,formula_Mn6OF11_relaxed.cif,1.0004766,-0.3922531362086215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn6OF11_relaxed.cif,-2.7710664,Mn6OF11,3.388888888888889,1.4196591487978485
CrystalFlow-gen,formula_Na3Fe3O5_relaxed.cif,0.9979104,-0.3246159628704594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Fe3O5_relaxed.cif,-1.7299459,Na3Fe3O5,2.727272727272727,0.8624393618641035
CrystalFlow-gen,formula_Lu6Si3Pd7_relaxed.cif,0.0005807802,-0.0418601998108517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu6Si3Pd7_relaxed.cif,-0.9784949,Lu6Si3Pd7,4.9375,2.3040385738958453
CrystalFlow-gen,formula_Mn5OF12_relaxed.cif,1.0007855,-0.0946364052036853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5OF12_relaxed.cif,-2.6848207,Mn5OF12,2.3333333333333335,1.2018504251546631
CrystalFlow-gen,formula_Mo3Pt_relaxed.cif,-0.00044506043,-0.0718297402559365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo3Pt_relaxed.cif,-0.18958819,Mo3Pt,12.0,0.0
CrystalFlow-gen,formula_MnNiSb_relaxed.cif,-0.00083579123,-1.152534001215238e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnNiSb_relaxed.cif,-0.15264077,MnNiSb,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Mn(BiTe3)2_relaxed.cif,0.9997883,-0.1099775944836327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn(BiTe3)2_relaxed.cif,-0.6623874,Mn(BiTe3)2,2.5555555555555554,0.8314794192830981
CrystalFlow-gen,formula_Lu3Au5_relaxed.cif,0.0001921542,-6.053452876879832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Au5_relaxed.cif,-0.870113,Lu3Au5,9.5,0.7071067811865476
CrystalFlow-gen,formula_Mn3CoO8_relaxed.cif,-0.0004492849,-2.168582179139617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3CoO8_relaxed.cif,-1.5660536,Mn3CoO8,4.0,1.4142135623730951
CrystalFlow-gen,formula_MgIn3_relaxed.cif,-0.0010078251,-0.0054493154312298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgIn3_relaxed.cif,-0.017287493,MgIn3,12.0,0.0
CrystalFlow-gen,formula_Na5Cu3S4_relaxed.cif,1.0005858,-0.0384997721688061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Cu3S4_relaxed.cif,-0.9172065,Na5Cu3S4,3.6666666666666665,1.8856180831641267
CrystalFlow-gen,formula_Mn5O11F2_relaxed.cif,0.003881611,-0.0542724927950836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5O11F2_relaxed.cif,-1.5471952,Mn5O11F2,2.6666666666666665,1.2909944487358056
CrystalFlow-gen,formula_Mn7O12F_relaxed.cif,0.9978875,-0.0904135251124804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn7O12F_relaxed.cif,-1.828062,Mn7O12F,3.4,1.3564659966250538
CrystalFlow-gen,formula_NaCaCl3_relaxed.cif,1.0006076,-0.0844578386544997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCaCl3_relaxed.cif,-2.4735165,NaCaCl3,4.0,1.0488088481701516
CrystalFlow-gen,formula_Na3WCl6_relaxed.cif,1.0005198,-0.1096625302616701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3WCl6_relaxed.cif,-1.7023842,Na3WCl6,2.8,2.08806130178211
CrystalFlow-gen,formula_LuAs2_relaxed.cif,-0.0020997524,-0.0645323038032336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAs2_relaxed.cif,-0.922179,LuAs2,4.5,1.5
CrystalFlow-gen,formula_LuRh_relaxed.cif,-0.0010639541,-6.034486293274166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuRh_relaxed.cif,-1.0004879,LuRh,8.0,0.0
CrystalFlow-gen,formula_MgTc_relaxed.cif,0.00021665543,-2.3401221191585337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTc_relaxed.cif,0.08142935,MgTc,4.0,0.0
CrystalFlow-gen,formula_LuZnAu2_relaxed.cif,-0.00038695708,-7.700794420178313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuZnAu2_relaxed.cif,-0.6673442,LuZnAu2,8.0,0.0
CrystalFlow-gen,formula_Na6La3Sb5_relaxed.cif,-0.0015696138,-0.0313409158527668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na6La3Sb5_relaxed.cif,-0.8864192,Na6La3Sb5,5.142857142857143,1.4069796859708723
CrystalFlow-gen,formula_MoIr2_relaxed.cif,-0.001351621,-0.0915275237252485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoIr2_relaxed.cif,-0.3533687,MoIr2,10.666666666666666,0.4714045207910317
CrystalFlow-gen,formula_N(ClF)2_relaxed.cif,1.0006236,-0.777547568972278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_N(ClF)2_relaxed.cif,-0.67395115,N(ClF)2,1.2,0.6000000000000001
CrystalFlow-gen,formula_MgAg2P_relaxed.cif,0.90590847,-0.9185173347385605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAg2P_relaxed.cif,-0.26022547,MgAg2P,3.5,2.29128784747792
CrystalFlow-gen,formula_Mn9Cu3As5Pb_relaxed.cif,-0.0013975501,-0.1557451463973006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn9Cu3As5Pb_relaxed.cif,-0.09440394,Mn9Cu3As5Pb,6.111111111111111,1.6292086998461313
CrystalFlow-gen,formula_Lu3Ir2_relaxed.cif,0.00045789406,-0.47721162353113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Ir2_relaxed.cif,-0.8799653,Lu3Ir2,4.866666666666666,1.5434449203720302
CrystalFlow-gen,formula_Lu2Re4Si5P_relaxed.cif,0.00018578768,-0.0941092852046989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Re4Si5P_relaxed.cif,-0.5520036,Lu2Re4Si5P,4.75,1.689427911059441
CrystalFlow-gen,formula_MnO2_relaxed.cif,-0.0016320795,-0.0820297641726666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnO2_relaxed.cif,-1.6213326,MnO2,3.2222222222222223,1.3966450099973928
CrystalFlow-gen,formula_Na5Sr2I2Cl3_relaxed.cif,0.0015552454,-0.0499004825539794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Sr2I2Cl3_relaxed.cif,-1.6403376,Na5Sr2I2Cl3,3.5,1.6583123951777
CrystalFlow-gen,formula_LuB3_relaxed.cif,-0.0009991191,-1.307048046823826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuB3_relaxed.cif,-0.6774999,LuB3,5.0,4.06201920231798
CrystalFlow-gen,formula_LuNi4Sn_relaxed.cif,-0.00014465675,-1.4245336405893572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuNi4Sn_relaxed.cif,-0.37459707,LuNi4Sn,6.083333333333333,2.177855724228663
CrystalFlow-gen,formula_MgMn4O8_relaxed.cif,0.9994253,-1.825306309017564e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgMn4O8_relaxed.cif,-2.059384,MgMn4O8,4.153846153846154,1.4595127662315595
CrystalFlow-gen,formula_Na2Cu5O9_relaxed.cif,0.0025237575,-0.021019642263518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Cu5O9_relaxed.cif,-1.0422207,Na2Cu5O9,2.875,1.0532687216470449
CrystalFlow-gen,formula_LuAg_relaxed.cif,-0.00037854165,-8.486847157476567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAg_relaxed.cif,-0.3502554,LuAg,8.0,0.0
CrystalFlow-gen,formula_NaCa(SO4)2_relaxed.cif,0.9978539,-1.9156662100957067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCa(SO4)2_relaxed.cif,-2.0910847,NaCa(SO4)2,2.0833333333333335,1.552328000849763
CrystalFlow-gen,formula_Mn2Ga5_relaxed.cif,-0.0010932311,-0.1467302769337278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Ga5_relaxed.cif,-0.041928545,Mn2Ga5,8.071428571428571,2.1535447759544764
CrystalFlow-gen,formula_LuMgH5O7_relaxed.cif,0.9989866,-2.641720177604587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuMgH5O7_relaxed.cif,-1.920292,LuMgH5O7,1.5,1.2392393980641052
CrystalFlow-gen,formula_MgS9_relaxed.cif,1.0005822,-1.21909473679063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgS9_relaxed.cif,-0.7051878,MgS9,1.8,0.8717797887081348
CrystalFlow-gen,formula_MgSnO2_relaxed.cif,0.6105747,-0.7212753128868502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSnO2_relaxed.cif,-2.1569273,MgSnO2,4.0,1.4142135623730951
CrystalFlow-gen,formula_MnAlBiO6_relaxed.cif,0.11108938,-0.1197053355958729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAlBiO6_relaxed.cif,-2.0255527,MnAlBiO6,3.3333333333333335,1.8856180831641267
CrystalFlow-gen,formula_Lu3Cd2As3_relaxed.cif,-0.0018436089,-1.536030128481383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Cd2As3_relaxed.cif,-0.9091934,Lu3Cd2As3,5.25,1.299038105676658
CrystalFlow-gen,formula_Mn4O5F4_relaxed.cif,0.9993379,-0.2060192416154863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4O5F4_relaxed.cif,-2.0850568,Mn4O5F4,2.923076923076923,1.2064913185660096
CrystalFlow-gen,formula_MgNb5O8_relaxed.cif,-0.00040632486,-0.1369839753918885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgNb5O8_relaxed.cif,-2.5705338,MgNb5O8,3.4285714285714284,0.9035079029052512
CrystalFlow-gen,formula_MnCoO4_relaxed.cif,-0.00013975799,-1.1238469831363314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCoO4_relaxed.cif,-1.2909472,MnCoO4,3.3333333333333335,0.9428090415820634
CrystalFlow-gen,formula_Mn(AgCl2)3_relaxed.cif,1.002886,-0.1202929282110854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn(AgCl2)3_relaxed.cif,-0.98623323,Mn(AgCl2)3,2.5,1.284523257866513
CrystalFlow-gen,formula_Mg3Al_relaxed.cif,0.00043825805,-1.045966560093362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Al_relaxed.cif,-0.007602036,Mg3Al,7.5,2.9154759474226504
CrystalFlow-gen,formula_LuNi2Sn_relaxed.cif,5.2448362e-05,4.732155462852712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuNi2Sn_relaxed.cif,-0.54125583,LuNi2Sn,8.0,0.0
CrystalFlow-gen,formula_LuFe11Re_relaxed.cif,-0.0015987009,-0.4879436917676945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuFe11Re_relaxed.cif,0.026907355,LuFe11Re,6.6923076923076925,1.135755620017954
CrystalFlow-gen,formula_MgGeTeSe_relaxed.cif,0.9961239,-0.2937410913271675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgGeTeSe_relaxed.cif,-0.5151462,MgGeTeSe,4.0,2.0
CrystalFlow-gen,formula_Mn2Al2H4SO9_relaxed.cif,1.000751,-0.3655909104571409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Al2H4SO9_relaxed.cif,-2.0825994,Mn2Al2H4SO9,1.7222222222222223,1.145307118227128
CrystalFlow-gen,formula_Mn4NiO3F10_relaxed.cif,0.99905264,-0.0944911698318619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4NiO3F10_relaxed.cif,-2.2975526,Mn4NiO3F10,2.5555555555555554,1.34256066373273
CrystalFlow-gen,formula_Mn3Co9B5_relaxed.cif,-0.0012228787,-0.0819982590405768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Co9B5_relaxed.cif,-0.27972072,Mn3Co9B5,2.7058823529411766,1.4456712620522951
CrystalFlow-gen,formula_Na3FeF8_relaxed.cif,0.999704,-1.8691597220753213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3FeF8_relaxed.cif,-2.564545,Na3FeF8,2.8333333333333335,2.608745973749755
CrystalFlow-gen,formula_Lu2RuRh_relaxed.cif,-0.00083643943,-6.816705939655112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2RuRh_relaxed.cif,-0.75901985,Lu2RuRh,8.0,0.0
CrystalFlow-gen,formula_Mg2TlCd_relaxed.cif,-0.00044311583,-0.538216397811339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2TlCd_relaxed.cif,-0.028963313,Mg2TlCd,8.0,0.0
CrystalFlow-gen,formula_Mg3V2In3N8_relaxed.cif,0.9996731,-0.170729068869047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3V2In3N8_relaxed.cif,-0.62148976,Mg3V2In3N8,2.5,1.4142135623730951
CrystalFlow-gen,formula_MgNbIr2_relaxed.cif,0.001915291,-6.283452745751363e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgNbIr2_relaxed.cif,-0.5663097,MgNbIr2,12.0,0.0
CrystalFlow-gen,formula_Mo(WS3)3_relaxed.cif,-0.00079113245,-9.23988925206388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo(WS3)3_relaxed.cif,-0.7064401,Mo(WS3)3,3.3076923076923075,1.9761896274869426
CrystalFlow-gen,formula_Mn7CoO12_relaxed.cif,0.99949145,-0.0861773594692481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn7CoO12_relaxed.cif,-1.8306681,Mn7CoO12,3.35,0.852936105461599
CrystalFlow-gen,formula_LuAl2Te3AuSe_relaxed.cif,0.99979675,-0.1471184717113622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuAl2Te3AuSe_relaxed.cif,-0.74984944,LuAl2Te3AuSe,3.0,1.3228756555322954
CrystalFlow-gen,formula_Lu4MgGa4_relaxed.cif,-0.0010407865,-0.4577709805171616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4MgGa4_relaxed.cif,-0.5338961,Lu4MgGa4,7.222222222222222,1.6850834320114556
CrystalFlow-gen,formula_LuPaAg2_relaxed.cif,-8.5256994e-05,-0.4663606693059846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuPaAg2_relaxed.cif,-0.1102892,LuPaAg2,12.0,0.0
CrystalFlow-gen,formula_Na2Li_relaxed.cif,-0.0038867332,-9.627123427341913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Li_relaxed.cif,0.07348749,Na2Li,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Mn3Co6S11_relaxed.cif,0.0022501051,-0.0428439919428316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Co6S11_relaxed.cif,-0.747475,Mn3Co6S11,3.95,0.5894913061275798
CrystalFlow-gen,formula_Na4Li2SnS5O_relaxed.cif,0.9992932,-0.219009724344744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Li2SnS5O_relaxed.cif,-1.324552,Na4Li2SnS5O,2.230769230769231,1.186711432349347
CrystalFlow-gen,formula_Na2SrLa2Fe(CoO6)2_relaxed.cif,1.0005721,-0.0710109381512962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2SrLa2Fe(CoO6)2_relaxed.cif,-2.1193392,Na2SrLa2Fe(CoO6)2,2.65,1.7684739183827392
CrystalFlow-gen,formula_Mg2Be3Co_relaxed.cif,-0.0010010153,-0.250528628845686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Be3Co_relaxed.cif,0.040614665,Mg2Be3Co,7.333333333333333,3.0912061651652345
CrystalFlow-gen,formula_Lu4Ga7Ir3_relaxed.cif,-0.00057271123,-0.0246051859707024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4Ga7Ir3_relaxed.cif,-0.77592194,Lu4Ga7Ir3,4.928571428571429,2.3134478201002353
CrystalFlow-gen,formula_NaAlAu2_relaxed.cif,-0.0011728071,-0.0720956221748984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAlAu2_relaxed.cif,-0.32291687,NaAlAu2,5.5,2.179449471770337
CrystalFlow-gen,formula_NaCeScMoH6_relaxed.cif,0.99808156,-0.0523134355360277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCeScMoH6_relaxed.cif,-0.5179202,NaCeScMoH6,3.0,2.792848008753788
CrystalFlow-gen,formula_LuHf2Re_relaxed.cif,-0.001599364,-0.4452440881782537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuHf2Re_relaxed.cif,-0.19106826,LuHf2Re,5.0,3.0
CrystalFlow-gen,formula_MnV2O6_relaxed.cif,1.0006496,-1.2469143970137686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnV2O6_relaxed.cif,-2.3074913,MnV2O6,2.111111111111111,1.3286956381223776
CrystalFlow-gen,formula_MoWSeS3_relaxed.cif,0.24254407,-8.930846306287993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoWSeS3_relaxed.cif,-0.85692894,MoWSeS3,4.166666666666667,1.3437096247164249
CrystalFlow-gen,formula_MnAlNi2_relaxed.cif,-0.00014033169,-1.3187716050416394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAlNi2_relaxed.cif,-0.41277835,MnAlNi2,8.0,0.0
CrystalFlow-gen,formula_Mn(AlS2)2_relaxed.cif,0.9921291,-0.0963418705428253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn(AlS2)2_relaxed.cif,-1.2486373,Mn(AlS2)2,4.285714285714286,0.880630571852711
CrystalFlow-gen,formula_LuTiCr2O8_relaxed.cif,0.99840975,-0.2659836509818174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuTiCr2O8_relaxed.cif,-2.628436,LuTiCr2O8,2.1666666666666665,1.3437096247164249
CrystalFlow-gen,formula_Mn5FeSi2_relaxed.cif,-0.0022926405,-1.3080046296872428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5FeSi2_relaxed.cif,-0.3068726,Mn5FeSi2,8.0,0.0
CrystalFlow-gen,formula_Mn3Zn2F9_relaxed.cif,1.0016884,-4.527963239063334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Zn2F9_relaxed.cif,-2.7503474,Mn3Zn2F9,3.642857142857143,1.1088696211614302
CrystalFlow-gen,formula_Na2Sm2CuSiGe3O11_relaxed.cif,1.0007133,-0.1369913841127518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Sm2CuSiGe3O11_relaxed.cif,-2.569357,Na2Sm2CuSiGe3O11,2.3,1.3076696830622019
CrystalFlow-gen,formula_Lu2FeSn9_relaxed.cif,0.0004969053,-0.3213351716463581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2FeSn9_relaxed.cif,-0.2666926,Lu2FeSn9,5.5,2.5
CrystalFlow-gen,formula_Na2V2SiO3F8_relaxed.cif,1.0026686,-0.3953122124968192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2V2SiO3F8_relaxed.cif,-2.9619734,Na2V2SiO3F8,2.0625,1.3905372163304368
CrystalFlow-gen,formula_MgAlCr3(HO4)2_relaxed.cif,0.9995893,-0.1037045773039863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAlCr3(HO4)2_relaxed.cif,-2.3510637,MgAlCr3(HO4)2,3.066666666666667,1.7688665548562132
CrystalFlow-gen,formula_Na3Li(YP3)2_relaxed.cif,0.0069347173,-0.1144984276434068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Li(YP3)2_relaxed.cif,-0.8157935,Na3Li(YP3)2,3.8333333333333335,2.6718699236468995
CrystalFlow-gen,formula_Na3Lu2O5F2_relaxed.cif,1.0015185,-0.1263602584583216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Lu2O5F2_relaxed.cif,-2.8545167,Na3Lu2O5F2,3.1666666666666665,1.6244657241348273
CrystalFlow-gen,formula_Na2AlCl5_relaxed.cif,1.0003628,-0.3835947815139155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2AlCl5_relaxed.cif,-2.0252907,Na2AlCl5,2.5,1.9364916731037085
CrystalFlow-gen,formula_MgCO3_relaxed.cif,1.0000155,-0.7111590635967969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCO3_relaxed.cif,-2.0818453,MgCO3,1.75,1.0428326807307104
CrystalFlow-gen,formula_MgGa4_relaxed.cif,-0.0011900142,-1.0192735729525417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgGa4_relaxed.cif,-0.0479033,MgGa4,12.0,0.0
CrystalFlow-gen,formula_Lu3(AsPd2)2_relaxed.cif,-0.00053328276,-1.3149561631178093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3(AsPd2)2_relaxed.cif,-1.0494522,Lu3(AsPd2)2,5.888888888888889,2.1314806770278754
CrystalFlow-gen,formula_MnNb2O5_relaxed.cif,1.0053092,-0.146035539199411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnNb2O5_relaxed.cif,-2.6858916,MnNb2O5,3.4375,1.3213984069916234
CrystalFlow-gen,formula_Mn3Sn10Pt7_relaxed.cif,0.0008639842,-0.7904445728419959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Sn10Pt7_relaxed.cif,-0.40208316,Mn3Sn10Pt7,6.05,2.178875856950093
CrystalFlow-gen,formula_MnNb5CrS13_relaxed.cif,0.000758037,-1.5831770626759771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnNb5CrS13_relaxed.cif,-1.2280686,MnNb5CrS13,3.05,1.4309088021254184
CrystalFlow-gen,formula_Mg2Al_relaxed.cif,0.0006571263,9.203552549288176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Al_relaxed.cif,-0.024331644,Mg2Al,7.666666666666667,4.109609335312651
CrystalFlow-gen,formula_MgZrPt2_relaxed.cif,0.0003867261,-9.72213347961726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZrPt2_relaxed.cif,-0.97279227,MgZrPt2,8.0,0.0
CrystalFlow-gen,formula_MoW(SeS)2_relaxed.cif,-0.0014625564,-5.655055124221822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoW(SeS)2_relaxed.cif,-0.70818913,MoW(SeS)2,4.333333333333333,1.247219128924647
CrystalFlow-gen,formula_NaAl4Cd(SiP)2_relaxed.cif,0.0030974336,-3.321838089023526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAl4Cd(SiP)2_relaxed.cif,-0.14821169,NaAl4Cd(SiP)2,4.4,1.6852299546352716
CrystalFlow-gen,formula_NaCd2Te4As_relaxed.cif,1.0002745,-1.7537611236755524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCd2Te4As_relaxed.cif,-0.484109,NaCd2Te4As,3.0,1.118033988749895
CrystalFlow-gen,formula_LuWO4_relaxed.cif,0.9991232,-1.0001833257603845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuWO4_relaxed.cif,-3.0556734,LuWO4,3.3333333333333335,2.0548046676563256
CrystalFlow-gen,formula_Mo9WC7_relaxed.cif,-0.00067448616,-0.0915263034133159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo9WC7_relaxed.cif,-0.10793768,Mo9WC7,4.235294117647059,1.3516617991854185
CrystalFlow-gen,formula_Na3LiSb2_relaxed.cif,-0.0015211813,-1.843228177309897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3LiSb2_relaxed.cif,-0.48379117,Na3LiSb2,5.333333333333333,3.681787005729087
CrystalFlow-gen,formula_Na3C2O7_relaxed.cif,0.9986968,-0.2761484119320171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3C2O7_relaxed.cif,-1.7886028,Na3C2O7,2.3333333333333335,1.6499158227686108
CrystalFlow-gen,formula_Na4(SiO3)3_relaxed.cif,1.0009439,-0.217828263157859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4(SiO3)3_relaxed.cif,-2.5827088,Na4(SiO3)3,2.5,1.3693063937629153
CrystalFlow-gen,formula_Lu4BrF13_relaxed.cif,1.0006878,-0.2125733481428948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4BrF13_relaxed.cif,-4.0065303,Lu4BrF13,2.8333333333333335,1.707825127659933
CrystalFlow-gen,formula_MgAl8Fe7_relaxed.cif,0.0004132986,-1.956389379040664e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAl8Fe7_relaxed.cif,-0.28901777,MgAl8Fe7,6.875,2.1469455046647083
CrystalFlow-gen,formula_MnCuSe4_relaxed.cif,-0.0003299378,-0.144267833694441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCuSe4_relaxed.cif,-0.4023099,MnCuSe4,3.6666666666666665,1.1055415967851334
CrystalFlow-gen,formula_Mg2AlCoSi2_relaxed.cif,5.7771802e-05,-1.4006468153374342e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2AlCoSi2_relaxed.cif,-0.2531333,Mg2AlCoSi2,8.333333333333334,3.299831645537222
CrystalFlow-gen,formula_Lu2ThGe3_relaxed.cif,-0.0003605187,-0.0944027766096653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2ThGe3_relaxed.cif,-0.73516643,Lu2ThGe3,5.333333333333333,1.885618083164127
CrystalFlow-gen,formula_Lu2Ru_relaxed.cif,-0.00031297654,-0.0141097641562194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Ru_relaxed.cif,-0.42984965,Lu2Ru,3.4166666666666665,1.4976833963009524
CrystalFlow-gen,formula_Na7Ag2O7_relaxed.cif,0.9961277,-6.304002036284449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na7Ag2O7_relaxed.cif,-1.3573034,Na7Ag2O7,2.9375,1.4347800354061246
CrystalFlow-gen,formula_MgZr(NbAl4)2_relaxed.cif,0.0011340603,-0.0524819576057004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZr(NbAl4)2_relaxed.cif,-0.32482308,MgZr(NbAl4)2,10.25,1.0897247358851685
CrystalFlow-gen,formula_Mn2O3F_relaxed.cif,-0.0017909892,-0.3618642808755068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2O3F_relaxed.cif,-2.0588632,Mn2O3F,4.0,1.4142135623730951
CrystalFlow-gen,formula_MgFe2F13_relaxed.cif,1.0013086,-0.1876466144395151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgFe2F13_relaxed.cif,-2.1270406,MgFe2F13,2.1875,1.589762167747113
CrystalFlow-gen,formula_MnCo2O3_relaxed.cif,0.010766346,-0.5897283730029489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCo2O3_relaxed.cif,-1.4429622,MnCo2O3,2.6666666666666665,2.3570226039551585
CrystalFlow-gen,formula_Mg(AlGa)2_relaxed.cif,7.785484e-05,-0.0328641899413071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg(AlGa)2_relaxed.cif,-0.08595918,Mg(AlGa)2,11.6,0.48989794855663565
CrystalFlow-gen,formula_Lu6FeC9_relaxed.cif,-0.0007009916,-0.0370492075138917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu6FeC9_relaxed.cif,-0.36875322,Lu6FeC9,2.9375,1.9515618744994994
CrystalFlow-gen,formula_Mn4GaB4O11_relaxed.cif,1.0017741,-7.904665138586331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4GaB4O11_relaxed.cif,-2.4103336,Mn4GaB4O11,2.2,1.2489995996796797
CrystalFlow-gen,formula_Na3TiBr6_relaxed.cif,0.99855256,-0.0640812355681584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3TiBr6_relaxed.cif,-1.7462306,Na3TiBr6,2.45,1.6874537030686203
CrystalFlow-gen,formula_Na3CuO4_relaxed.cif,1.0007911,-0.3967301689546325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3CuO4_relaxed.cif,-1.3123565,Na3CuO4,2.375,1.5761900266148114
CrystalFlow-gen,formula_Na3CuO3_relaxed.cif,0.93699205,-2.0632851733469564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3CuO3_relaxed.cif,-1.3837228,Na3CuO3,3.5714285714285716,1.4498416521560313
CrystalFlow-gen,formula_MgNpSi2_relaxed.cif,-8.89115e-05,-2.903825395399224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgNpSi2_relaxed.cif,-0.20631796,MgNpSi2,12.0,0.0
CrystalFlow-gen,formula_Lu4Hg2S3O5_relaxed.cif,0.9996766,-0.5165316986299329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4Hg2S3O5_relaxed.cif,-2.705446,Lu4Hg2S3O5,2.7857142857142856,1.2058530725810095
CrystalFlow-gen,formula_MgScTl2_relaxed.cif,-0.00085188076,-6.3638020542204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgScTl2_relaxed.cif,-0.13823563,MgScTl2,12.0,0.0
CrystalFlow-gen,formula_MgZrMoP4O13_relaxed.cif,1.000398,-1.3493052123305769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZrMoP4O13_relaxed.cif,-2.6419399,MgZrMoP4O13,1.65,0.852936105461599
CrystalFlow-gen,formula_Na2Sr3Sm2(O3F)2_relaxed.cif,1.0011214,-0.2269460165156666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Sr3Sm2(O3F)2_relaxed.cif,-3.2812986,Na2Sr3Sm2(O3F)2,4.266666666666667,0.85374989832438
CrystalFlow-gen,formula_MnNi6(O5F)2_relaxed.cif,0.002367992,-0.1082804509224796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnNi6(O5F)2_relaxed.cif,-0.9875351,MnNi6(O5F)2,3.5789473684210527,1.183918092547578
CrystalFlow-gen,formula_Mg2PdPt_relaxed.cif,9.394437e-05,-3.604523534509737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2PdPt_relaxed.cif,-0.76965296,Mg2PdPt,8.0,0.0
CrystalFlow-gen,formula_Lu4SiB2C3_relaxed.cif,-0.00022566691,-0.1090069419465972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4SiB2C3_relaxed.cif,-0.5955573,Lu4SiB2C3,2.1,1.3
CrystalFlow-gen,formula_Mo6Se7_relaxed.cif,-0.0007446222,-0.0283103620362338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo6Se7_relaxed.cif,-0.63754386,Mo6Se7,4.538461538461538,1.393136175098064
CrystalFlow-gen,formula_LuIr_relaxed.cif,-0.00015767291,-0.4023733210594699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuIr_relaxed.cif,-0.954206,LuIr,8.0,0.0
CrystalFlow-gen,formula_Mn2BiRuN6_relaxed.cif,0.00040162355,-0.1783180999455741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2BiRuN6_relaxed.cif,-0.0025175512,Mn2BiRuN6,2.4,1.3564659966250538
CrystalFlow-gen,formula_Mg2IrRh_relaxed.cif,0.00086183473,-1.8226235801137165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2IrRh_relaxed.cif,-0.44842657,Mg2IrRh,8.0,0.0
CrystalFlow-gen,formula_Na4Sm5S11_relaxed.cif,0.999871,-0.0456267348702871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Sm5S11_relaxed.cif,-1.9421896,Na4Sm5S11,4.6,1.4966629547095767
CrystalFlow-gen,formula_MgAl4Sn_relaxed.cif,0.001132749,-0.0395719237025937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAl4Sn_relaxed.cif,0.024891242,MgAl4Sn,9.833333333333334,1.2133516482134197
CrystalFlow-gen,formula_MgSb_relaxed.cif,-0.0016986728,-2.301674738688424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSb_relaxed.cif,-0.2694155,MgSb,6.0,0.0
CrystalFlow-gen,formula_Mn3Cr2Ge7Mo4_relaxed.cif,-0.00094448775,-0.049480547882219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Cr2Ge7Mo4_relaxed.cif,-0.05516778,Mn3Cr2Ge7Mo4,7.625,1.2686114456365274
CrystalFlow-gen,formula_Mg(TlGe)2_relaxed.cif,2.2090971e-06,-0.2215741910558818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg(TlGe)2_relaxed.cif,0.017659187,Mg(TlGe)2,4.4,2.4979991993593593
CrystalFlow-gen,formula_Mn5O2F9_relaxed.cif,1.0003767,-1.319597809870148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5O2F9_relaxed.cif,-2.6151073,Mn5O2F9,3.0,1.3693063937629153
CrystalFlow-gen,formula_Mg3NbSnGe_relaxed.cif,-0.0001996085,-0.110289230502212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3NbSnGe_relaxed.cif,-0.12285228,Mg3NbSnGe,11.666666666666666,0.4714045207910317
CrystalFlow-gen,formula_MgGeO2_relaxed.cif,0.9991437,-0.2189853507823803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgGeO2_relaxed.cif,-2.2144287,MgGeO2,3.5,0.5
CrystalFlow-gen,formula_Na3In7Ni2_relaxed.cif,-0.0008156523,-0.2963137100351163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3In7Ni2_relaxed.cif,-0.12535594,Na3In7Ni2,3.5833333333333335,2.3258809561588105
CrystalFlow-gen,formula_MnSO4_relaxed.cif,0.8744335,-0.5867914178607831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnSO4_relaxed.cif,-1.7695234,MnSO4,1.75,1.0103629710818451
CrystalFlow-gen,formula_Mn2Ag2OF6_relaxed.cif,0.9977256,-8.716499673549542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2Ag2OF6_relaxed.cif,-2.087928,Mn2Ag2OF6,2.272727272727273,1.3545149477955762
CrystalFlow-gen,formula_Mn4Si3Ni5_relaxed.cif,-0.00056488067,-0.0899698233703591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4Si3Ni5_relaxed.cif,-0.35253578,Mn4Si3Ni5,10.916666666666666,1.7539637649874324
CrystalFlow-gen,formula_MgBi2C4O13_relaxed.cif,0.9994277,-0.3261418420871458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgBi2C4O13_relaxed.cif,-1.7824647,MgBi2C4O13,1.8,1.1661903789690602
CrystalFlow-gen,formula_Lu2CuSnGe2_relaxed.cif,0.00025441125,-0.0770877969069576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2CuSnGe2_relaxed.cif,-0.5856118,Lu2CuSnGe2,6.666666666666667,2.9814239699997196
CrystalFlow-gen,formula_Lu2RhAu_relaxed.cif,-0.0007269867,-4.7912872513707634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2RhAu_relaxed.cif,-0.949424,Lu2RhAu,8.0,0.0
CrystalFlow-gen,formula_Na2Ti(SO4)3_relaxed.cif,0.9998398,-0.3194907857520457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Ti(SO4)3_relaxed.cif,-2.0009215,Na2Ti(SO4)3,1.6666666666666667,1.1055415967851332
CrystalFlow-gen,formula_Mg2Ga2Rh3S5_relaxed.cif,-0.0017348528,-0.0448421935245961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Ga2Rh3S5_relaxed.cif,-0.97466016,Mg2Ga2Rh3S5,4.25,1.0103629710818451
CrystalFlow-gen,formula_MgZrTc2_relaxed.cif,0.00086478516,-1.2541655571943868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZrTc2_relaxed.cif,-0.11907378,MgZrTc2,8.0,0.0
CrystalFlow-gen,formula_NaAlO2_relaxed.cif,1.0007278,-2.729608342554817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAlO2_relaxed.cif,-2.7502484,NaAlO2,4.5,1.5
CrystalFlow-gen,formula_MgPt_relaxed.cif,-0.00046060234,-1.3336339703486984e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgPt_relaxed.cif,-0.835554,MgPt,12.0,0.0
CrystalFlow-gen,formula_Mg4GaPd_relaxed.cif,-0.00011007488,-0.9085957704814978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4GaPd_relaxed.cif,-0.33231178,Mg4GaPd,6.666666666666667,1.247219128924647
CrystalFlow-gen,formula_MgCr4B4Ir4Ru5Rh2_relaxed.cif,-0.00019102544,-0.0376937644303783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCr4B4Ir4Ru5Rh2_relaxed.cif,-0.24672846,MgCr4B4Ir4Ru5Rh2,5.3,3.579106033634656
CrystalFlow-gen,formula_Lu7Ni2Ir3_relaxed.cif,-0.0008251481,-4.813579692953602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu7Ni2Ir3_relaxed.cif,-0.8143494,Lu7Ni2Ir3,6.666666666666667,1.5986105077709065
CrystalFlow-gen,formula_MnCu6Se7_relaxed.cif,0.0011762455,-0.0205225595298647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCu6Se7_relaxed.cif,-0.3306043,MnCu6Se7,4.285714285714286,0.4517539514526257
CrystalFlow-gen,formula_NaBi3Pd2_relaxed.cif,-0.0007842183,-0.7990425966101925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaBi3Pd2_relaxed.cif,-0.24841365,NaBi3Pd2,3.6666666666666665,1.8856180831641267
CrystalFlow-gen,formula_Mn4Cr3Fe5Re_relaxed.cif,-0.0014281496,-0.054803929018092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4Cr3Fe5Re_relaxed.cif,0.07481551,Mn4Cr3Fe5Re,7.076923076923077,2.268904800577327
CrystalFlow-gen,formula_Mn5(SnO4)3_relaxed.cif,1.0011402,-0.0634228879849554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5(SnO4)3_relaxed.cif,-1.9995351,Mn5(SnO4)3,3.7,1.1
CrystalFlow-gen,formula_MnCrTe2P2S3_relaxed.cif,-0.0003394112,-6.052426224821049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCrTe2P2S3_relaxed.cif,-0.6969296,MnCrTe2P2S3,2.7777777777777777,1.9309052441091963
CrystalFlow-gen,formula_Na4TeO5_relaxed.cif,1.001587,-0.1811008729907562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4TeO5_relaxed.cif,-1.8795263,Na4TeO5,2.6,1.6248076809271923
CrystalFlow-gen,formula_Na2Mg2W3O13_relaxed.cif,1.0000831,-0.6085922855428108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Mg2W3O13_relaxed.cif,-2.1797187,Na2Mg2W3O13,2.35,1.49248115565993
CrystalFlow-gen,formula_Na2NiPHO5_relaxed.cif,0.9984759,-0.5282636559562497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2NiPHO5_relaxed.cif,-2.0593076,Na2NiPHO5,2.2,1.469693845669907
CrystalFlow-gen,formula_Na3S2O_relaxed.cif,1.0054306,-3.924323727973416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3S2O_relaxed.cif,-1.4676378,Na3S2O,2.0,1.8257418583505538
CrystalFlow-gen,formula_MgHg2S3_relaxed.cif,1.0010319,-1.3679506018633254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgHg2S3_relaxed.cif,-0.806427,MgHg2S3,3.3333333333333335,0.4714045207910317
CrystalFlow-gen,formula_Mg2Ti(AlGe2)3_relaxed.cif,-0.0004335232,-1.9521254519098248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Ti(AlGe2)3_relaxed.cif,-0.15178157,Mg2Ti(AlGe2)3,6.333333333333333,1.4907119849998598
CrystalFlow-gen,formula_Na2NdTa2O7_relaxed.cif,1.0004864,-0.2643408202039591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2NdTa2O7_relaxed.cif,-3.1351192,Na2NdTa2O7,2.0833333333333335,1.0374916331657276
CrystalFlow-gen,formula_MgPd3_relaxed.cif,-0.00022885203,-7.54586408444963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgPd3_relaxed.cif,-0.5247262,MgPd3,12.0,0.0
CrystalFlow-gen,formula_Mg3P6S_relaxed.cif,1.0006454,-0.148774953569007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3P6S_relaxed.cif,-0.51553017,Mg3P6S,2.4,1.1135528725660042
CrystalFlow-gen,formula_Mg2Zr3Pt4_relaxed.cif,-0.00015470758,-0.6443713018900119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Zr3Pt4_relaxed.cif,-0.90752137,Mg2Zr3Pt4,5.777777777777778,1.4740554623801778
CrystalFlow-gen,formula_LuF3_relaxed.cif,1.0021759,-0.9029911106881148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuF3_relaxed.cif,-4.4453626,LuF3,5.5,2.179449471770337
CrystalFlow-gen,formula_Na2H2O3_relaxed.cif,0.9994978,-0.392497401886051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2H2O3_relaxed.cif,-1.5066645,Na2H2O3,2.0,1.6035674514745464
CrystalFlow-gen,formula_MgCd5_relaxed.cif,-0.00272917,-0.0797066041338278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCd5_relaxed.cif,-0.053317457,MgCd5,10.166666666666666,0.6871842709362768
CrystalFlow-gen,formula_Mg5SnB2O11_relaxed.cif,0.99995613,-0.266761382985395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg5SnB2O11_relaxed.cif,-2.679415,Mg5SnB2O11,2.8421052631578947,1.4960705687949363
CrystalFlow-gen,formula_MgGa_relaxed.cif,-0.00062768906,-0.4492011634225262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgGa_relaxed.cif,-0.16390319,MgGa,6.666666666666667,5.185449728701348
CrystalFlow-gen,formula_MnZn2Cu5_relaxed.cif,-0.0013177767,-1.445529558653903e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnZn2Cu5_relaxed.cif,-0.033997253,MnZn2Cu5,12.0,0.0
CrystalFlow-gen,formula_Na2ZrO2F5_relaxed.cif,1.0017978,-3.0739987340388653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2ZrO2F5_relaxed.cif,-2.9621062,Na2ZrO2F5,2.4,2.2
CrystalFlow-gen,formula_Mn7O10F_relaxed.cif,0.9967084,-0.0789243368183882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn7O10F_relaxed.cif,-1.9438684,Mn7O10F,3.2777777777777777,0.8031573497111644
CrystalFlow-gen,formula_Mg2Si2O7_relaxed.cif,1.0009309,-0.7424529756714529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Si2O7_relaxed.cif,-2.5121875,Mg2Si2O7,2.1818181818181817,1.4658650451451907
CrystalFlow-gen,formula_MgP2IrPt_relaxed.cif,-0.00038975105,-1.159148305004328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgP2IrPt_relaxed.cif,-0.6696315,MgP2IrPt,5.4,1.8547236990991407
CrystalFlow-gen,formula_LuSnRh2_relaxed.cif,-0.0006834306,-5.6343325012696857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuSnRh2_relaxed.cif,-0.82788074,LuSnRh2,8.0,0.0
CrystalFlow-gen,formula_Na4FeCoO6_relaxed.cif,0.99981904,-0.1071597133164546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4FeCoO6_relaxed.cif,-1.6491646,Na4FeCoO6,2.6666666666666665,1.4337208778404378
CrystalFlow-gen,formula_MgMn3(CrS4)2_relaxed.cif,0.0014578924,-0.0452576497696354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgMn3(CrS4)2_relaxed.cif,-1.0061556,MgMn3(CrS4)2,4.0,1.7320508075688772
CrystalFlow-gen,formula_Mn11Sn2BiTe6_relaxed.cif,-0.0011360757,-1.52807205059689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn11Sn2BiTe6_relaxed.cif,0.01086013,Mn11Sn2BiTe6,5.35,2.535251466817444
CrystalFlow-gen,formula_MnFeF6_relaxed.cif,1.001087,-2.280450697256613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnFeF6_relaxed.cif,-2.7225263,MnFeF6,2.5,1.5811388300841898
CrystalFlow-gen,formula_Mo2WSe3S2_relaxed.cif,-0.0030903034,-0.1949592898206733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mo2WSe3S2_relaxed.cif,-0.9095653,Mo2WSe3S2,4.0,1.224744871391589
CrystalFlow-gen,formula_MgZn3Ag2_relaxed.cif,-0.00026883185,-0.0153197802330084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZn3Ag2_relaxed.cif,-0.113779575,MgZn3Ag2,10.0,1.5275252316519468
CrystalFlow-gen,formula_Na5Cr2Cl11_relaxed.cif,0.9992583,-0.3196242834508774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Cr2Cl11_relaxed.cif,-1.8026383,Na5Cr2Cl11,2.888888888888889,1.9688939051854835
CrystalFlow-gen,formula_Mg4Al2Si3O11_relaxed.cif,1.0000808,-0.1658456334212693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4Al2Si3O11_relaxed.cif,-2.9866257,Mg4Al2Si3O11,2.3,1.0535653752852738
CrystalFlow-gen,formula_Mn3ZnO8_relaxed.cif,1.0004481,-0.1194665029844433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3ZnO8_relaxed.cif,-1.5092258,Mn3ZnO8,3.75,1.479019945774904
CrystalFlow-gen,formula_Lu2ZnSn_relaxed.cif,-0.0010344982,-0.4104376876524094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2ZnSn_relaxed.cif,-0.54621714,Lu2ZnSn,8.0,0.0
CrystalFlow-gen,formula_MgTiNi2F10_relaxed.cif,1.0009737,-0.3593333886983753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTiNi2F10_relaxed.cif,-2.9658399,MgTiNi2F10,2.642857142857143,1.3942300925673667
CrystalFlow-gen,formula_MgGe_relaxed.cif,-0.0005723983,-0.0472255127127457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgGe_relaxed.cif,-0.08097614,MgGe,8.0,2.8284271247461903
CrystalFlow-gen,formula_MgTi3Si4_relaxed.cif,2.9563904e-05,-4.211265485457832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTi3Si4_relaxed.cif,-0.41045558,MgTi3Si4,7.875,4.284784125250653
CrystalFlow-gen,formula_Na3Pr3In2_relaxed.cif,-0.0018277578,-0.0186737235906356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Pr3In2_relaxed.cif,-0.1804926,Na3Pr3In2,12.0,0.0
CrystalFlow-gen,formula_Lu3NbO8_relaxed.cif,1.0005171,-0.4422993439162587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3NbO8_relaxed.cif,-3.3207405,Lu3NbO8,2.5833333333333335,1.846543317180028
CrystalFlow-gen,formula_Mn5(VP)2_relaxed.cif,-0.0020474494,-0.1335692827718998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5(VP)2_relaxed.cif,-0.4828752,Mn5(VP)2,7.333333333333333,1.1547005383792515
CrystalFlow-gen,formula_MnNiO4_relaxed.cif,-0.00011920929,-0.4445087840966961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnNiO4_relaxed.cif,-1.0609491,MnNiO4,3.0833333333333335,1.846543317180028
CrystalFlow-gen,formula_Mg2Ta2VSi2HgO12_relaxed.cif,0.9996574,-0.2235646715127812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Ta2VSi2HgO12_relaxed.cif,-2.7889426,Mg2Ta2VSi2HgO12,2.0,1.2649110640673518
CrystalFlow-gen,formula_Lu2Si4Ni3_relaxed.cif,-0.00024949014,-0.0245907403589505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Si4Ni3_relaxed.cif,-0.7358886,Lu2Si4Ni3,4.666666666666667,2.0275875100994067
CrystalFlow-gen,formula_Mg3Fe3O8_relaxed.cif,0.99734056,-0.1252261694053544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Fe3O8_relaxed.cif,-2.3039737,Mg3Fe3O8,3.2857142857142856,1.1605769149479943
CrystalFlow-gen,formula_Na2MnF7_relaxed.cif,1.0005308,-0.2368378080886921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2MnF7_relaxed.cif,-2.5944028,Na2MnF7,2.5,2.1095023109728985
CrystalFlow-gen,formula_Na5O7_relaxed.cif,1.0029011,-0.2674519092739623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5O7_relaxed.cif,-1.2907428,Na5O7,2.8333333333333335,2.0749832663314556
CrystalFlow-gen,formula_Lu5C(Br2O)2_relaxed.cif,-0.0013763979,-0.4685351795604657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu5C(Br2O)2_relaxed.cif,-2.245407,Lu5C(Br2O)2,2.5833333333333335,0.9537935951882998
CrystalFlow-gen,formula_Na7As4_relaxed.cif,0.80891156,-0.051691869803085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na7As4_relaxed.cif,-0.44215098,Na7As4,3.272727272727273,2.004127971368055
CrystalFlow-gen,formula_Mg3(CoO2)5_relaxed.cif,0.99884725,-0.1463804559720615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3(CoO2)5_relaxed.cif,-1.8107752,Mg3(CoO2)5,3.888888888888889,1.3286956381223776
CrystalFlow-gen,formula_Na2NiO3_relaxed.cif,-0.00080194324,-5.379448909005099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2NiO3_relaxed.cif,-1.1331989,Na2NiO3,4.0,1.632993161855452
CrystalFlow-gen,formula_MnInNi2_relaxed.cif,-0.0005045906,-0.3293283780007188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnInNi2_relaxed.cif,-0.021184742,MnInNi2,8.0,0.0
CrystalFlow-gen,formula_Mg2Cd2Pd5_relaxed.cif,-0.00079828873,-6.235672274895065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Cd2Pd5_relaxed.cif,-0.54439247,Mg2Cd2Pd5,8.777777777777779,0.6285393610547089
CrystalFlow-gen,formula_MgAg_relaxed.cif,0.0003039837,-1.1990214414751378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAg_relaxed.cif,-0.18144701,MgAg,8.0,0.0
CrystalFlow-gen,formula_MgAl4VS8_relaxed.cif,0.016637228,-0.1132876325019182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAl4VS8_relaxed.cif,-1.346828,MgAl4VS8,3.0714285714285716,1.1627728997214077
CrystalFlow-gen,formula_Na2Bi5Se7_relaxed.cif,0.998204,-0.0809601152002158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Bi5Se7_relaxed.cif,-0.66440725,Na2Bi5Se7,3.0714285714285716,1.1627728997214075
CrystalFlow-gen,formula_MgAl2GaGe_relaxed.cif,-0.00028646365,-0.3144983510172531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAl2GaGe_relaxed.cif,-0.06849793,MgAl2GaGe,5.0,1.7888543819998317
CrystalFlow-gen,formula_MgNbO3_relaxed.cif,-0.0012675524,-0.1610935946701656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgNbO3_relaxed.cif,-2.9484637,MgNbO3,4.15,1.1521718621802912
CrystalFlow-gen,formula_MgCd_relaxed.cif,-0.0012391545,-0.3489194434699966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCd_relaxed.cif,-0.09456228,MgCd,12.0,0.0
CrystalFlow-gen,formula_LuCu2Sn_relaxed.cif,0.0004031919,-8.550431298225714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuCu2Sn_relaxed.cif,-0.37794876,LuCu2Sn,8.0,0.0
CrystalFlow-gen,formula_LuNiBi_relaxed.cif,0.009711299,-9.321838835884528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuNiBi_relaxed.cif,-0.5983385,LuNiBi,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_MnAl3(SeS2)2_relaxed.cif,1.0009034,-0.1379070175985142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAl3(SeS2)2_relaxed.cif,-1.1859986,MnAl3(SeS2)2,3.3,0.9
CrystalFlow-gen,formula_Mg2Ge3As2_relaxed.cif,-0.0017395988,-0.4261612711982412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Ge3As2_relaxed.cif,-0.13373652,Mg2Ge3As2,4.0,1.2535663410560174
CrystalFlow-gen,formula_Lu4B7Rh6_relaxed.cif,-0.0016674288,-0.0279004212157639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4B7Rh6_relaxed.cif,-0.784891,Lu4B7Rh6,2.8823529411764706,1.4904540540376385
CrystalFlow-gen,formula_MgAu5_relaxed.cif,-0.00013670325,-0.9337356038582724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAu5_relaxed.cif,-0.18684074,MgAu5,8.0,2.0
CrystalFlow-gen,formula_Mn2TlTe3_relaxed.cif,0.99733734,-0.2429281711494687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2TlTe3_relaxed.cif,-0.23219588,Mn2TlTe3,4.0,1.1547005383792515
CrystalFlow-gen,formula_Mn12PN4_relaxed.cif,-0.0024333112,-0.1404887209330564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn12PN4_relaxed.cif,-0.38002694,Mn12PN4,3.3529411764705883,2.4239291503572367
CrystalFlow-gen,formula_MgZr2Nb_relaxed.cif,0.0016827472,-1.121553312047863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZr2Nb_relaxed.cif,0.022962153,MgZr2Nb,7.0,2.9154759474226504
CrystalFlow-gen,formula_Na2Ti3O5_relaxed.cif,-0.0012835339,-0.179682850307004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Ti3O5_relaxed.cif,-2.7115726,Na2Ti3O5,3.3,1.4177446878757827
CrystalFlow-gen,formula_Lu2Ga13Fe_relaxed.cif,-0.0003302917,-0.2582758779988956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Ga13Fe_relaxed.cif,-0.3127678,Lu2Ga13Fe,5.9375,2.1350863565673404
CrystalFlow-gen,formula_MnNi3Sb3O13_relaxed.cif,1.0006989,-0.1418163349821225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnNi3Sb3O13_relaxed.cif,-1.4385483,MnNi3Sb3O13,3.45,1.499166435056495
CrystalFlow-gen,formula_MnCoNiGe_relaxed.cif,-0.0008673556,5.38829962239794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCoNiGe_relaxed.cif,-0.21120495,MnCoNiGe,8.0,0.0
CrystalFlow-gen,formula_Mg2AlZn_relaxed.cif,-0.0018688813,-0.0097196281381573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2AlZn_relaxed.cif,-0.047794297,Mg2AlZn,12.0,0.0
CrystalFlow-gen,formula_N6Cl5O9_relaxed.cif,1.0034592,-2.362492217675206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_N6Cl5O9_relaxed.cif,-0.6407554,N6Cl5O9,1.25,0.5361902647381804
CrystalFlow-gen,formula_Mn3V2Sb3As_relaxed.cif,-0.00082639605,-0.0901787901406978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3V2Sb3As_relaxed.cif,-0.24123447,Mn3V2Sb3As,4.888888888888889,1.1967032904743342
CrystalFlow-gen,formula_Mn2VGa_relaxed.cif,-0.0014357418,-9.196428721901168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2VGa_relaxed.cif,-0.23031954,Mn2VGa,8.0,0.0
CrystalFlow-gen,formula_Na2Cu2SnS4_relaxed.cif,1.0014215,-0.056056354764034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Cu2SnS4_relaxed.cif,-0.8808541,Na2Cu2SnS4,3.0555555555555554,1.3111581912451051
CrystalFlow-gen,formula_Na4CeBiS2O5_relaxed.cif,1.0003467,-0.2054507663110881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4CeBiS2O5_relaxed.cif,-1.9880855,Na4CeBiS2O5,2.4615384615384617,1.08240363688233
CrystalFlow-gen,formula_Lu9Ga3Ge4_relaxed.cif,-0.0006850511,-7.311052913816273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu9Ga3Ge4_relaxed.cif,-0.7317438,Lu9Ga3Ge4,4.9375,1.5194057226429023
CrystalFlow-gen,formula_Mn5FeCu2Sn5_relaxed.cif,-0.00037886947,-0.0275200577396665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5FeCu2Sn5_relaxed.cif,0.08678198,Mn5FeCu2Sn5,6.230769230769231,1.4225570776082253
CrystalFlow-gen,formula_Na2LaRe4N11_relaxed.cif,1.0015564,-0.1072215004267386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2LaRe4N11_relaxed.cif,-0.39184368,Na2LaRe4N11,2.111111111111111,1.286204100310025
CrystalFlow-gen,formula_MnTl4Cl9_relaxed.cif,1.0016128,-0.170770850144566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnTl4Cl9_relaxed.cif,-1.2818409,MnTl4Cl9,2.0,1.3093073414159542
CrystalFlow-gen,formula_Na4CO5_relaxed.cif,0.9992068,-0.2636943474543305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4CO5_relaxed.cif,-1.7133285,Na4CO5,2.4,1.42828568570857
CrystalFlow-gen,formula_MnGa3Rh2(SeS3)2_relaxed.cif,0.99992585,-0.0475080638855701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnGa3Rh2(SeS3)2_relaxed.cif,-0.86540055,MnGa3Rh2(SeS3)2,3.7142857142857144,1.0301575072754254
CrystalFlow-gen,formula_Mn2ZnNi_relaxed.cif,-0.0026590824,-0.0468265458226462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2ZnNi_relaxed.cif,-0.071187235,Mn2ZnNi,11.0,1.7320508075688772
CrystalFlow-gen,formula_Mg2Ta2GaAs3_relaxed.cif,-0.0015523694,-0.0975374066104139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Ta2GaAs3_relaxed.cif,-0.40597045,Mg2Ta2GaAs3,5.375,0.4841229182759271
CrystalFlow-gen,formula_Mn3O5F_relaxed.cif,0.0024331585,-2.612206504700895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3O5F_relaxed.cif,-1.8152286,Mn3O5F,3.2777777777777777,1.2825995978461329
CrystalFlow-gen,formula_Na2Au(OF)2_relaxed.cif,0.99834883,-2.1402022744505325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Au(OF)2_relaxed.cif,-1.8150654,Na2Au(OF)2,4.0,1.3093073414159542
CrystalFlow-gen,formula_MnCrTe2O5_relaxed.cif,0.99825895,-0.0775264820724211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnCrTe2O5_relaxed.cif,-1.7119634,MnCrTe2O5,2.7222222222222223,1.145307118227128
CrystalFlow-gen,formula_Na3Al3O10F3_relaxed.cif,0.9982588,-0.293731052211678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Al3O10F3_relaxed.cif,-2.0188754,Na3Al3O10F3,2.1052631578947367,1.5524085477634344
CrystalFlow-gen,formula_Na6V3O11_relaxed.cif,0.99938476,-0.3555893500646011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na6V3O11_relaxed.cif,-2.2777567,Na6V3O11,2.8,1.6911534525287764
CrystalFlow-gen,formula_NO2_relaxed.cif,0.999241,-2.1816839774146963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NO2_relaxed.cif,-0.7515111,NO2,1.3333333333333333,0.5962847939999438
CrystalFlow-gen,formula_Mn2CoCu_relaxed.cif,-0.0017565712,-2.721393463273163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2CoCu_relaxed.cif,0.0064094365,Mn2CoCu,12.0,0.0
CrystalFlow-gen,formula_Lu5Sb4Rh3_relaxed.cif,-0.0006831512,-0.0643648930790198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu5Sb4Rh3_relaxed.cif,-1.0382721,Lu5Sb4Rh3,5.0,2.041241452319315
CrystalFlow-gen,formula_Na5Ti2O5_relaxed.cif,1.0004344,-0.0455458754204532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Ti2O5_relaxed.cif,-2.3232713,Na5Ti2O5,2.25,1.0103629710818451
CrystalFlow-gen,formula_Lu2MgZn_relaxed.cif,-0.0009087436,-4.8726369758475855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2MgZn_relaxed.cif,-0.20529564,Lu2MgZn,7.0,1.0
CrystalFlow-gen,formula_MgSn_relaxed.cif,-0.00049645454,-0.1548682393728201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgSn_relaxed.cif,-0.14232215,MgSn,6.666666666666667,2.1343747458109497
CrystalFlow-gen,formula_Lu4Al7Fe3_relaxed.cif,-0.00012962893,-0.8221848619488201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu4Al7Fe3_relaxed.cif,-0.40190977,Lu4Al7Fe3,4.928571428571429,3.473661833082237
CrystalFlow-gen,formula_Mn5In2F11_relaxed.cif,0.011157572,-0.9499019405265164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5In2F11_relaxed.cif,-2.6885846,Mn5In2F11,3.111111111111111,1.5947444549341472
CrystalFlow-gen,formula_Na3GeCl6_relaxed.cif,0.9998306,-2.2551508552758137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3GeCl6_relaxed.cif,-1.7367914,Na3GeCl6,2.3,1.1874342087037917
CrystalFlow-gen,formula_MgZn_relaxed.cif,-0.00081629306,-1.45505604432866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZn_relaxed.cif,-0.14220598,MgZn,10.0,1.0
CrystalFlow-gen,formula_Na3Li(AgH)2_relaxed.cif,0.0038942322,-1.657394570700375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Li(AgH)2_relaxed.cif,-0.16582872,Na3Li(AgH)2,2.5,1.224744871391589
CrystalFlow-gen,formula_Na2SeO2_relaxed.cif,0.9992025,-0.3432669410532363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2SeO2_relaxed.cif,-1.68595,Na2SeO2,2.0,0.8944271909999159
CrystalFlow-gen,formula_Mn3In2O7_relaxed.cif,1.0006312,-0.1037913988068773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3In2O7_relaxed.cif,-1.9358413,Mn3In2O7,3.5833333333333335,1.4409680388158819
CrystalFlow-gen,formula_Na2H2Cl3_relaxed.cif,1.0000688,-0.3257609120945007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2H2Cl3_relaxed.cif,-1.5113909,Na2H2Cl3,2.2857142857142856,1.4846149779161806
CrystalFlow-gen,formula_Na3LiMg2(BS3)2_relaxed.cif,1.0002334,-0.1768632325313857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3LiMg2(BS3)2_relaxed.cif,-1.259734,Na3LiMg2(BS3)2,2.5,1.118033988749895
CrystalFlow-gen,formula_Lu3Re5Si4_relaxed.cif,-0.0009808503,-1.5864118350705544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu3Re5Si4_relaxed.cif,-0.5712652,Lu3Re5Si4,5.5,1.5
CrystalFlow-gen,formula_Mg2AlMoO6_relaxed.cif,0.9992087,-0.3039386516514917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2AlMoO6_relaxed.cif,-2.7760105,Mg2AlMoO6,3.5,1.3601470508735443
CrystalFlow-gen,formula_Mg5Cd_relaxed.cif,2.1349639e-05,-1.382582457057374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg5Cd_relaxed.cif,-0.066037476,Mg5Cd,12.0,0.0
CrystalFlow-gen,formula_MgH2F4_relaxed.cif,1.0009252,-0.8140171341038065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgH2F4_relaxed.cif,-2.673368,MgH2F4,1.6428571428571428,1.2309777099724344
CrystalFlow-gen,formula_Mg2CuSi4O13_relaxed.cif,1.0015777,-0.2673353998344702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2CuSi4O13_relaxed.cif,-2.4170322,Mg2CuSi4O13,2.15,1.388344337691482
CrystalFlow-gen,formula_Na(BH4)3_relaxed.cif,0.9975823,-0.7588279605914663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na(BH4)3_relaxed.cif,-0.21416909,Na(BH4)3,1.75,1.299038105676658
CrystalFlow-gen,formula_MnIr_relaxed.cif,-0.003001526,-6.110153667199877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnIr_relaxed.cif,-0.25411868,MnIr,12.0,0.0
CrystalFlow-gen,formula_Na2Y3Mn4O11_relaxed.cif,1.0026118,-0.7834578058662491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Y3Mn4O11_relaxed.cif,-2.6569805,Na2Y3Mn4O11,2.8,1.469693845669907
CrystalFlow-gen,formula_Lu2ZnCuSi2_relaxed.cif,-0.0006229915,-0.0861757622110071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2ZnCuSi2_relaxed.cif,-0.59045887,Lu2ZnCuSi2,3.6666666666666665,1.1055415967851334
CrystalFlow-gen,formula_Na3Cr3CuO8_relaxed.cif,0.99948025,-2.10145841121214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Cr3CuO8_relaxed.cif,-1.8187459,Na3Cr3CuO8,2.8,1.3266499161421599
CrystalFlow-gen,formula_LuCd_relaxed.cif,-0.0012089014,-5.6856440408485494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuCd_relaxed.cif,-0.28176555,LuCd,8.0,0.0
CrystalFlow-gen,formula_Na2ZnCu2F5_relaxed.cif,0.9995718,-2.332866723291376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2ZnCu2F5_relaxed.cif,-2.1714742,Na2ZnCu2F5,3.3,1.7349351572897471
CrystalFlow-gen,formula_Lu2MgMnIr2_relaxed.cif,-0.00084946305,-0.0476659787762621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2MgMnIr2_relaxed.cif,-0.57028276,Lu2MgMnIr2,5.0,2.160246899469287
CrystalFlow-gen,formula_Mg2ScCd3_relaxed.cif,-0.0018906333,-0.0860292465566474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2ScCd3_relaxed.cif,-0.17141339,Mg2ScCd3,10.0,0.0
CrystalFlow-gen,formula_MgTi(SiNi7)2_relaxed.cif,0.00014393777,-0.0281825644513029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgTi(SiNi7)2_relaxed.cif,-0.3147055,MgTi(SiNi7)2,9.38888888888889,2.648666098013382
CrystalFlow-gen,formula_Na3MgV4O12_relaxed.cif,0.9989029,-0.9234210374495114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3MgV4O12_relaxed.cif,-2.0483565,Na3MgV4O12,2.35,1.4239030865898141
CrystalFlow-gen,formula_Mn4CuOF12_relaxed.cif,1.0005506,-0.1031180752417457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4CuOF12_relaxed.cif,-2.4576793,Mn4CuOF12,2.2222222222222223,1.082977149423218
CrystalFlow-gen,formula_Na_relaxed.cif,-0.0037455969,-0.0360028630412611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na_relaxed.cif,0.016762048,Na,8.0,0.0
CrystalFlow-gen,formula_Lu2Cu3Pd_relaxed.cif,-0.0003556274,-5.99418289910799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Cu3Pd_relaxed.cif,-0.500101,Lu2Cu3Pd,6.166666666666667,3.435921354681384
CrystalFlow-gen,formula_MnRhSN2_relaxed.cif,0.00054742396,-0.1709858271700334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnRhSN2_relaxed.cif,-0.31048048,MnRhSN2,2.2,1.16619037896906
CrystalFlow-gen,formula_MgRhF6_relaxed.cif,-0.0017824881,-0.3087612347436592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgRhF6_relaxed.cif,-2.5336032,MgRhF6,2.75,1.6393596310755
CrystalFlow-gen,formula_Mn2FeNi3O8_relaxed.cif,0.0008980483,-2.4103983118920365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2FeNi3O8_relaxed.cif,-1.3445349,Mn2FeNi3O8,3.2142857142857144,0.6738557951469003
CrystalFlow-gen,formula_MgCu3_relaxed.cif,0.0005925633,-1.0587076478610732e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgCu3_relaxed.cif,-0.1026177,MgCu3,12.0,0.0
CrystalFlow-gen,formula_Mn3As5_relaxed.cif,-0.0015029386,-0.1030591985232603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3As5_relaxed.cif,-0.2018565,Mn3As5,5.25,1.7853571071357126
CrystalFlow-gen,formula_Mn3Fe4O13_relaxed.cif,0.99836934,-0.0540205918982989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Fe4O13_relaxed.cif,-1.6672207,Mn3Fe4O13,3.6,1.2806248474865698
CrystalFlow-gen,formula_Na2Ge2Bi3Te7_relaxed.cif,0.9983845,-0.5015926563914077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Ge2Bi3Te7_relaxed.cif,-0.6803682,Na2Ge2Bi3Te7,3.2142857142857144,1.4232042032265195
CrystalFlow-gen,formula_Mg3Mn3BiCO12_relaxed.cif,0.99930716,-0.1134400268414052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg3Mn3BiCO12_relaxed.cif,-2.1189454,Mg3Mn3BiCO12,2.8,1.5033296378372911
CrystalFlow-gen,formula_Na5Hf3Cl12_relaxed.cif,0.9991356,-0.1483557793610324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Hf3Cl12_relaxed.cif,-2.109198,Na5Hf3Cl12,2.5,1.4317821063276353
CrystalFlow-gen,formula_LuB4Ru_relaxed.cif,-0.0026632473,-0.3043349871351697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuB4Ru_relaxed.cif,-0.58325374,LuB4Ru,3.1666666666666665,1.2133516482134197
CrystalFlow-gen,formula_MgZn3_relaxed.cif,-0.0006535724,-1.0937017510482565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgZn3_relaxed.cif,-0.030379519,MgZn3,12.0,0.0
CrystalFlow-gen,formula_MgAlCu2F8_relaxed.cif,0.0039712004,-0.04783353172852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgAlCu2F8_relaxed.cif,-2.9470224,MgAlCu2F8,3.0,1.7320508075688772
CrystalFlow-gen,formula_Mg2Zr_relaxed.cif,-0.0003556423,-7.537332589755258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Zr_relaxed.cif,0.012957871,Mg2Zr,12.0,0.0
CrystalFlow-gen,formula_MgNb4Al(NO5)2_relaxed.cif,1.0009401,-0.2578684725961476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgNb4Al(NO5)2_relaxed.cif,-2.651634,MgNb4Al(NO5)2,2.6666666666666665,1.2909944487358056
CrystalFlow-gen,formula_Na4LiHC2_relaxed.cif,1.0005074,-0.1707396803583305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4LiHC2_relaxed.cif,0.025697142,Na4LiHC2,1.25,0.4330127018922193
CrystalFlow-gen,formula_Mn(Fe4W)3_relaxed.cif,-0.0016147271,-1.3005854406467528e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn(Fe4W)3_relaxed.cif,-0.004839748,Mn(Fe4W)3,8.0,0.0
CrystalFlow-gen,formula_MnAl3_relaxed.cif,-0.00028814375,-2.0303249351268304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAl3_relaxed.cif,-0.17919634,MnAl3,12.0,0.0
CrystalFlow-gen,formula_Mn3Fe(TeSe)2_relaxed.cif,-0.001664143,-1.4023364376622909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Fe(TeSe)2_relaxed.cif,-0.036141217,Mn3Fe(TeSe)2,5.125,1.0532687216470449
CrystalFlow-gen,formula_Mn3BeV3As2_relaxed.cif,-0.0018748045,-0.0564267045656245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3BeV3As2_relaxed.cif,-0.32080698,Mn3BeV3As2,5.333333333333333,2.581988897471611
CrystalFlow-gen,formula_Na3SF2_relaxed.cif,0.99938035,-3.4104835837724754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3SF2_relaxed.cif,-2.190841,Na3SF2,4.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_LuThBO5_relaxed.cif,1.0007603,-0.3847115297065402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuThBO5_relaxed.cif,-3.7984636,LuThBO5,2.875,1.7633419974582356
CrystalFlow-gen,formula_Na4SnO5_relaxed.cif,1.0023806,-0.0880168343283193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4SnO5_relaxed.cif,-1.889016,Na4SnO5,2.9,1.9209372712298547
CrystalFlow-gen,formula_MnRe4NO2_relaxed.cif,-0.0035140216,-1.4535665937072273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnRe4NO2_relaxed.cif,-0.80571854,MnRe4NO2,2.75,1.1989578808281798
CrystalFlow-gen,formula_NaAl3_relaxed.cif,-0.0005543083,-7.546052066816101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAl3_relaxed.cif,0.16583365,NaAl3,12.0,0.0
CrystalFlow-gen,formula_Na4Sb2Cl_relaxed.cif,0.99925625,-1.9409986624499989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Sb2Cl_relaxed.cif,-0.90148115,Na4Sb2Cl,5.571428571428571,1.8405855323893037
CrystalFlow-gen,formula_LuZn7_relaxed.cif,-0.001465261,-0.039533971045373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuZn7_relaxed.cif,-0.22754583,LuZn7,9.25,1.8540496217739157
CrystalFlow-gen,formula_NaCe3Ni2Pt3O11_relaxed.cif,0.99986434,-0.0702359239330799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCe3Ni2Pt3O11_relaxed.cif,-2.1790423,NaCe3Ni2Pt3O11,3.0,1.224744871391589
CrystalFlow-gen,formula_MoI3_relaxed.cif,0.9984027,-0.1385296389709245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoI3_relaxed.cif,-0.5509393,MoI3,1.4166666666666667,0.8620067027323832
CrystalFlow-gen,formula_MoW4O13_relaxed.cif,0.9997015,-0.5144128949167089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoW4O13_relaxed.cif,-1.9303836,MoW4O13,2.1666666666666665,1.0671873729054748
CrystalFlow-gen,formula_Na2LiTl_relaxed.cif,-0.0019474477,-9.627123427341913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2LiTl_relaxed.cif,-0.09101051,Na2LiTl,12.0,0.0
CrystalFlow-gen,formula_Mn2FeSi_relaxed.cif,-0.0015840344,-0.139636280344893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2FeSi_relaxed.cif,-0.30320722,Mn2FeSi,8.0,0.0
CrystalFlow-gen,formula_Mg4Sn_relaxed.cif,-0.00020805001,-0.0429086093451769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4Sn_relaxed.cif,-0.07919494,Mg4Sn,11.2,0.7483314773547882
CrystalFlow-gen,formula_Lu2Zn2BC6_relaxed.cif,0.0010072924,-1.558307946080144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Lu2Zn2BC6_relaxed.cif,-0.07460254,Lu2Zn2BC6,2.6363636363636362,1.7200807207658637
CrystalFlow-gen,formula_MgIr2W_relaxed.cif,0.00020259619,-1.1776038587528577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgIr2W_relaxed.cif,-0.2850515,MgIr2W,12.0,0.0
CrystalFlow-gen,formula_Mg2In9Ge2_relaxed.cif,-0.00051639974,-0.2979639077463823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2In9Ge2_relaxed.cif,-0.04320404,Mg2In9Ge2,6.538461538461538,1.5499570522776833
CrystalFlow-gen,formula_Na2ZnO2_relaxed.cif,0.99880826,-0.0609216598343392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2ZnO2_relaxed.cif,-1.6823431,Na2ZnO2,2.4,0.8
CrystalFlow-gen,formula_MgHg2_relaxed.cif,-0.0019349791,-0.5325051751929045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgHg2_relaxed.cif,-0.20184246,MgHg2,10.0,0.0
CrystalFlow-gen,formula_MoP2PbO8_relaxed.cif,0.99924016,-0.6773499212264432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoP2PbO8_relaxed.cif,-2.3995929,MoP2PbO8,1.5833333333333333,0.9537935951883
CrystalFlow-gen,formula_Mn4Fe2Sn5MoRu5_relaxed.cif,-0.00041551515,-0.0358539204758022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4Fe2Sn5MoRu5_relaxed.cif,-0.011580706,Mn4Fe2Sn5MoRu5,7.0588235294117645,1.211250604822
CrystalFlow-gen,formula_Mg2TiIn3S8_relaxed.cif,0.99907386,-0.0450547593739236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2TiIn3S8_relaxed.cif,-1.2305576,Mg2TiIn3S8,3.5,1.4516001023501126
CrystalFlow-gen,formula_Na6AlCo2O7_relaxed.cif,0.9992881,-0.1541793967239711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na6AlCo2O7_relaxed.cif,-1.8356544,Na6AlCo2O7,2.125,0.9921567416492215
CrystalFlow-gen,formula_MoW3S8_relaxed.cif,-0.0016078278,-4.21290681471702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoW3S8_relaxed.cif,-0.9530479,MoW3S8,3.5833333333333335,1.6562172428626494
CrystalFlow-gen,formula_MoSe2_relaxed.cif,0.9949379,-0.3216314040596368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoSe2_relaxed.cif,-0.92965794,MoSe2,4.0,1.4142135623730951
CrystalFlow-gen,formula_Na3Ta2Co3NiO11_relaxed.cif,0.0025977492,-1.5396012919534765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Ta2Co3NiO11_relaxed.cif,-2.0911794,Na3Ta2Co3NiO11,2.9,1.3379088160259651
CrystalFlow-gen,formula_Mn7O12_relaxed.cif,0.9982047,-0.0383847888260624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn7O12_relaxed.cif,-1.6491336,Mn7O12,3.3684210526315788,1.1792292896004253
CrystalFlow-gen,formula_MoWS4_relaxed.cif,0.48742408,-9.170910899492531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MoWS4_relaxed.cif,-0.8725525,MoWS4,4.166666666666667,1.3437096247164249
CrystalFlow-gen,formula_Na(SnSe2)2_relaxed.cif,0.99954355,-0.9522015818058832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na(SnSe2)2_relaxed.cif,-0.71673906,Na(SnSe2)2,3.4285714285714284,1.8405855323893037
CrystalFlow-gen,formula_Na4Br3F2_relaxed.cif,0.99940085,-0.1916189022817189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na4Br3F2_relaxed.cif,-2.1795762,Na4Br3F2,3.3333333333333335,1.6329931618554518
CrystalFlow-gen,formula_Na5Sc4Cl11_relaxed.cif,0.9991052,-0.0506848677214371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5Sc4Cl11_relaxed.cif,-2.1145122,Na5Sc4Cl11,3.5,1.284523257866513
CrystalFlow-gen,formula_MgMnV3S8_relaxed.cif,0.002006568,-0.0611580942350339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgMnV3S8_relaxed.cif,-1.2537147,MgMnV3S8,4.076923076923077,1.1409536133993328
CrystalFlow-gen,formula_Na6FeTeO8_relaxed.cif,0.9985064,-0.0977255776531446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na6FeTeO8_relaxed.cif,-1.7608538,Na6FeTeO8,2.9375,1.71277370075559
CrystalFlow-gen,formula_Na2V2O5_relaxed.cif,0.999089,-0.1505445100529253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2V2O5_relaxed.cif,-2.3538399,Na2V2O5,2.2222222222222223,0.9749960430435691
CrystalFlow-gen,formula_Mn2AlCo_relaxed.cif,-0.00093308464,-7.695342266319348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn2AlCo_relaxed.cif,-0.26181912,Mn2AlCo,8.0,0.0
CrystalFlow-gen,formula_MnInBr2Cl_relaxed.cif,1.0001143,-0.247995431693912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnInBr2Cl_relaxed.cif,-1.0857669,MnInBr2Cl,2.0,1.2649110640673518
CrystalFlow-gen,formula_Na5As2PO12_relaxed.cif,0.9992081,-0.3493947328427634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na5As2PO12_relaxed.cif,-2.0294766,Na5As2PO12,2.05,1.3592277219068185
CrystalFlow-gen,formula_MgBe4Sb_relaxed.cif,-0.0008492507,-0.2150688008773141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgBe4Sb_relaxed.cif,-0.024812683,MgBe4Sb,6.333333333333333,1.7950549357115013
CrystalFlow-gen,formula_MnAg_relaxed.cif,-0.0017573535,-5.6453667851598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnAg_relaxed.cif,0.42788252,MnAg,8.0,0.0
CrystalFlow-gen,formula_Mg2V4Sb3_relaxed.cif,0.00014879927,-0.134198133326514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2V4Sb3_relaxed.cif,-0.1639608,Mg2V4Sb3,5.222222222222222,1.8121673811444545
CrystalFlow-gen,formula_MgNiO2_relaxed.cif,1.0021812,-1.459606812309267e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgNiO2_relaxed.cif,-2.0513778,MgNiO2,6.0,0.0
CrystalFlow-gen,formula_Na3Co3(ClO2)2_relaxed.cif,0.99954104,-0.1982808019003233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Co3(ClO2)2_relaxed.cif,-1.5108547,Na3Co3(ClO2)2,2.0,0.7071067811865476
CrystalFlow-gen,formula_Na3YNiNO8_relaxed.cif,1.0007248,-0.136732796374522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3YNiNO8_relaxed.cif,-1.5606585,Na3YNiNO8,2.2142857142857144,1.5665508713900933
CrystalFlow-gen,formula_NaAcPt2_relaxed.cif,-0.0016823225,-0.6987850225335217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaAcPt2_relaxed.cif,-0.78073144,NaAcPt2,8.0,1.4142135623730951
CrystalFlow-gen,formula_LuGaCo_relaxed.cif,-0.00047984347,-0.2923489336099878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_LuGaCo_relaxed.cif,-0.48387977,LuGaCo,4.555555555555555,1.4989708403591158
CrystalFlow-gen,formula_MgNi5_relaxed.cif,0.0005160272,-1.2716475235248317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgNi5_relaxed.cif,-0.11739048,MgNi5,11.0,1.0
CrystalFlow-gen,formula_Mg4GaNi3O8_relaxed.cif,1.001997,-1.520266002396952e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg4GaNi3O8_relaxed.cif,-2.2376466,Mg4GaNi3O8,5.9375,0.24206145913796356
CrystalFlow-gen,formula_Mn3Nb3NiGe3_relaxed.cif,-9.753555e-05,-1.3155456891278543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn3Nb3NiGe3_relaxed.cif,-0.24832223,Mn3Nb3NiGe3,5.1,2.2561028345356955
CrystalFlow-gen,formula_Mn5Mo8_relaxed.cif,-9.006262e-05,-0.0602056304359747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5Mo8_relaxed.cif,-0.0061083287,Mn5Mo8,4.384615384615385,2.237390703422921
CrystalFlow-gen,formula_MnVO3_relaxed.cif,0.9975978,-0.2519835475189842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MnVO3_relaxed.cif,-2.3301423,MnVO3,3.0,1.2649110640673518
CrystalFlow-gen,formula_Mg5Pb_relaxed.cif,-0.00037122518,-8.30746133452603e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg5Pb_relaxed.cif,-0.018325359,Mg5Pb,12.0,0.0
CrystalFlow-gen,formula_Mg2Zn_relaxed.cif,-0.00045168027,-7.65975527384863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2Zn_relaxed.cif,-0.092838004,Mg2Zn,5.333333333333333,1.699673171197595
CrystalFlow-gen,formula_MgGa3O4_relaxed.cif,0.002831217,-0.8822298413915776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgGa3O4_relaxed.cif,-2.2087517,MgGa3O4,2.875,1.6909686573085854
CrystalFlow-gen,formula_Mn4Fe5O11_relaxed.cif,0.99928284,-0.0497051290282733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4Fe5O11_relaxed.cif,-1.7326652,Mn4Fe5O11,3.2,0.7483314773547883
CrystalFlow-gen,formula_Na2V5S7_relaxed.cif,-0.00066781044,-3.0147173927259963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2V5S7_relaxed.cif,-1.2858355,Na2V5S7,4.428571428571429,1.4498416521560316
CrystalFlow-gen,formula_NaCl2_relaxed.cif,0.18958561,-7.356147495414012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaCl2_relaxed.cif,-1.5562806,NaCl2,4.666666666666667,0.9428090415820634
CrystalFlow-gen,formula_Na3Ni4S7_relaxed.cif,-0.0016853586,-0.9711373437923712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3Ni4S7_relaxed.cif,-0.85382986,Na3Ni4S7,3.4285714285714284,0.9793792286287205
CrystalFlow-gen,formula_Mn5OF14_relaxed.cif,1.000243,-0.3471571923805803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn5OF14_relaxed.cif,-2.5560977,Mn5OF14,2.1,1.0908712114635717
CrystalFlow-gen,formula_Na3C6O11_relaxed.cif,1.0004634,-0.4778074427955075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3C6O11_relaxed.cif,-1.7725708,Na3C6O11,1.85,1.3143439428094914
CrystalFlow-gen,formula_Mn(GeTe2)3_relaxed.cif,0.9995338,-0.5502236739066739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn(GeTe2)3_relaxed.cif,-0.17548251,Mn(GeTe2)3,3.0,0.6324555320336759
CrystalFlow-gen,formula_Na2CdAu_relaxed.cif,-0.0047073476,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2CdAu_relaxed.cif,-0.28236386,Na2CdAu,12.0,0.0
CrystalFlow-gen,formula_MgUN3_relaxed.cif,0.0004326254,-1.1265350562959004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgUN3_relaxed.cif,-1.331119,MgUN3,4.4,1.0198039027185568
CrystalFlow-gen,formula_Na2Cu(SO2)3_relaxed.cif,0.00077295303,-1.7461816971988011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Cu(SO2)3_relaxed.cif,-1.4351813,Na2Cu(SO2)3,2.25,1.8763883748662837
CrystalFlow-gen,formula_Na3SrLiPd4O11_relaxed.cif,0.012700804,-0.0653806276129208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na3SrLiPd4O11_relaxed.cif,-1.3825582,Na3SrLiPd4O11,2.8,1.2884098726725126
CrystalFlow-gen,formula_MgU3_relaxed.cif,0.001640372,-1.5527556304335688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_MgU3_relaxed.cif,0.48967245,MgU3,12.0,0.0
CrystalFlow-gen,formula_Mn4Si2Tc2Bi_relaxed.cif,-0.0007449761,-2.0967153663936204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mn4Si2Tc2Bi_relaxed.cif,-0.16385993,Mn4Si2Tc2Bi,5.777777777777778,1.8121673811444545
CrystalFlow-gen,formula_Na2Cl3F5_relaxed.cif,0.9996718,-0.1898965834158584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Na2Cl3F5_relaxed.cif,-1.6641994,Na2Cl3F5,1.9,1.3
CrystalFlow-gen,formula_Mg2CdBi_relaxed.cif,-0.0004730448,-4.299327232039874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg2CdBi_relaxed.cif,-0.1008114,Mg2CdBi,12.0,0.0
CrystalFlow-gen,formula_Mg(GePt2)3_relaxed.cif,0.00017787144,-2.5663695065043355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_Mg(GePt2)3_relaxed.cif,-0.44689578,Mg(GePt2)3,3.6,1.1135528725660044
CrystalFlow-gen,formula_NaB2C4O11_relaxed.cif,0.99999154,-0.6341135188812224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part0/formula_NaB2C4O11_relaxed.cif,-2.0115106,NaB2C4O11,1.4444444444444444,0.4969039949999533
CrystalFlow-gen,formula_Rb2InGaCl6_relaxed.cif,1.0003607,-0.3649542352348868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2InGaCl6_relaxed.cif,-1.8341938,Rb2InGaCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_Rb2AgBr7_relaxed.cif,0.9980656,-0.0757271653990613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2AgBr7_relaxed.cif,-1.0609808,Rb2AgBr7,2.4,2.0099751242241783
CrystalFlow-gen,formula_Rb3(LiSe)2_relaxed.cif,0.060513206,-0.0494550683967993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3(LiSe)2_relaxed.cif,-1.1378877,Rb3(LiSe)2,4.142857142857143,2.5314350209527645
CrystalFlow-gen,formula_RbInBr3_relaxed.cif,0.9971216,-0.1599640323576648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbInBr3_relaxed.cif,-1.6078678,RbInBr3,2.4,2.1540659228538015
CrystalFlow-gen,formula_Rb3SbCl6_relaxed.cif,1.0009521,-9.636207414335024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3SbCl6_relaxed.cif,-1.931694,Rb3SbCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_Rb2TaCl6_relaxed.cif,-0.005742103,-0.0636144384787971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2TaCl6_relaxed.cif,-2.1024787,Rb2TaCl6,4.0,4.546060565661952
CrystalFlow-gen,formula_Rb2SmTa2O7_relaxed.cif,0.99781024,-0.8020130652927998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2SmTa2O7_relaxed.cif,-3.0650544,Rb2SmTa2O7,2.5833333333333335,1.3202482931462385
CrystalFlow-gen,formula_PrIn9Ni2_relaxed.cif,-0.00051955134,-0.5208030098846002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrIn9Ni2_relaxed.cif,-0.22805993,PrIn9Ni2,4.0,3.415650255319866
CrystalFlow-gen,formula_RbBi2Te2SO2_relaxed.cif,0.99752796,-0.6473583643674634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbBi2Te2SO2_relaxed.cif,-1.3413196,RbBi2Te2SO2,2.25,0.9682458365518543
CrystalFlow-gen,formula_Rb2BrCl2_relaxed.cif,0.9986532,-0.1563782342251743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2BrCl2_relaxed.cif,-1.7642168,Rb2BrCl2,2.8,1.469693845669907
CrystalFlow-gen,formula_PrNbAsPBr2_relaxed.cif,1.0005741,-0.2606506386295051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrNbAsPBr2_relaxed.cif,-1.332966,PrNbAsPBr2,3.8333333333333335,1.9507833184532706
CrystalFlow-gen,formula_Rb2LiCu3Se4_relaxed.cif,0.014131134,-4.811383802332711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiCu3Se4_relaxed.cif,-0.82077587,Rb2LiCu3Se4,5.3,2.6095976701399777
CrystalFlow-gen,formula_Rb2CeAuBr6_relaxed.cif,0.9971472,-0.114281006334967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2CeAuBr6_relaxed.cif,-1.8787743,Rb2CeAuBr6,2.4,1.9595917942265424
CrystalFlow-gen,formula_Rb2BrClO8_relaxed.cif,2.4281442e-05,-1.9329339891025668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2BrClO8_relaxed.cif,-0.7004204,Rb2BrClO8,2.25,2.203217344400381
CrystalFlow-gen,formula_Ru(W2S5)2_relaxed.cif,-0.00023325533,-0.0382297303036254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Ru(W2S5)2_relaxed.cif,-0.9484594,Ru(W2S5)2,3.533333333333333,1.4544949486180951
CrystalFlow-gen,formula_RbBr_relaxed.cif,0.99601007,-0.3156943536751981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbBr_relaxed.cif,-1.7450734,RbBr,3.0,0.0
CrystalFlow-gen,formula_Rb2In2Sb3_relaxed.cif,0.5734557,-1.874567266054247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2In2Sb3_relaxed.cif,-0.35248262,Rb2In2Sb3,5.428571428571429,1.0497813183356477
CrystalFlow-gen,formula_Rb2BaPaO3_relaxed.cif,0.9977987,-0.3771040008687816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2BaPaO3_relaxed.cif,-2.6343799,Rb2BaPaO3,2.0,0.7559289460184544
CrystalFlow-gen,formula_Rb2TlAgBr6_relaxed.cif,0.9980582,-0.1342621219660537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2TlAgBr6_relaxed.cif,-1.294641,Rb2TlAgBr6,2.3,1.7916472867168916
CrystalFlow-gen,formula_PrNdZnHg_relaxed.cif,-0.0016879141,-7.306426317443022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrNdZnHg_relaxed.cif,-0.3698494,PrNdZnHg,8.0,0.0
CrystalFlow-gen,formula_Rb2BiI6_relaxed.cif,0.99996793,-0.1750360787413825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2BiI6_relaxed.cif,-1.0792924,Rb2BiI6,2.6666666666666665,2.4037008503093262
CrystalFlow-gen,formula_RbP2Cl3O4_relaxed.cif,0.99884236,-0.4635054814634289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbP2Cl3O4_relaxed.cif,-2.1445384,RbP2Cl3O4,1.7,1.1874342087037917
CrystalFlow-gen,formula_PrCo(BS3)2_relaxed.cif,1.0003728,-0.098367951066952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrCo(BS3)2_relaxed.cif,-1.1482769,PrCo(BS3)2,2.35,1.3143439428094914
CrystalFlow-gen,formula_PrSm3Al4_relaxed.cif,-5.8822334e-05,-1.1500039444968189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSm3Al4_relaxed.cif,-0.39037436,PrSm3Al4,4.5,2.5
CrystalFlow-gen,formula_RbPaO2_relaxed.cif,-0.0002424568,-6.993169570291824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbPaO2_relaxed.cif,-2.6617603,RbPaO2,4.5,1.5
CrystalFlow-gen,formula_Rb4SrSe7_relaxed.cif,0.99752915,-0.0765515245081795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4SrSe7_relaxed.cif,-1.2360946,Rb4SrSe7,3.0,2.273030282830976
CrystalFlow-gen,formula_PrGd2Al4Pd_relaxed.cif,-0.00045522675,-0.0320357313533821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGd2Al4Pd_relaxed.cif,-0.56630504,PrGd2Al4Pd,4.75,2.436698586202241
CrystalFlow-gen,formula_RbCl2_relaxed.cif,1.0001001,-5.804452308609313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCl2_relaxed.cif,-1.6018684,RbCl2,4.0,2.8284271247461903
CrystalFlow-gen,formula_Rb2SbCl7_relaxed.cif,0.999797,-0.1111127156220339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2SbCl7_relaxed.cif,-1.6906964,Rb2SbCl7,2.0,1.5491933384829668
CrystalFlow-gen,formula_Rb(PtC)2_relaxed.cif,0.9990375,-0.7300030052581228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb(PtC)2_relaxed.cif,-0.09415585,Rb(PtC)2,2.4,2.8
CrystalFlow-gen,formula_PrMg2_relaxed.cif,-0.0014375038,-1.0512077957720497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMg2_relaxed.cif,-0.10314218,PrMg2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_RbLi3LaTi3O10_relaxed.cif,0.99994457,-3.1183855969632024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLi3LaTi3O10_relaxed.cif,-3.084302,RbLi3LaTi3O10,2.888888888888889,1.286204100310025
CrystalFlow-gen,formula_Rb3PdCl4_relaxed.cif,0.9998534,-0.2118109619071095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3PdCl4_relaxed.cif,-1.8383895,Rb3PdCl4,3.125,1.7633419974582356
CrystalFlow-gen,formula_RbAg2(SnS3)3_relaxed.cif,0.9992844,-0.3611111952252797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbAg2(SnS3)3_relaxed.cif,-0.68873703,RbAg2(SnS3)3,2.533333333333333,1.203698005684519
CrystalFlow-gen,formula_PrTm2Ni3Ge4_relaxed.cif,-0.0004997477,-0.0430031143059977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTm2Ni3Ge4_relaxed.cif,-0.74839234,PrTm2Ni3Ge4,4.55,2.692118125194361
CrystalFlow-gen,formula_Rb2MoBr6_relaxed.cif,0.00010582432,-0.0643217191900282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2MoBr6_relaxed.cif,-1.4601945,Rb2MoBr6,2.4444444444444446,2.060804110110156
CrystalFlow-gen,formula_Pt3Au_relaxed.cif,-0.00072895736,-0.3453618757275694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pt3Au_relaxed.cif,0.0045432746,Pt3Au,12.0,0.0
CrystalFlow-gen,formula_PrY2Al7CrAu_relaxed.cif,-0.00037096068,-1.522674457803197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrY2Al7CrAu_relaxed.cif,-0.49890628,PrY2Al7CrAu,6.25,2.4537386440559095
CrystalFlow-gen,formula_RbLaAg3B2O9_relaxed.cif,-3.2551587e-05,-2.5940698413124226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLaAg3B2O9_relaxed.cif,-1.7433276,RbLaAg3B2O9,2.4375,1.6189792308735773
CrystalFlow-gen,formula_RbN3_relaxed.cif,1.0003796,-4.108134362676651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbN3_relaxed.cif,-0.43353876,RbN3,3.0,2.9154759474226504
CrystalFlow-gen,formula_PrPt_relaxed.cif,-0.0010102578,-0.3311668352709688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrPt_relaxed.cif,-0.9921663,PrPt,4.0,0.0
CrystalFlow-gen,formula_PrTe6I5_relaxed.cif,0.99871516,-0.6652292197209214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTe6I5_relaxed.cif,-0.6133859,PrTe6I5,2.5833333333333335,1.4976833963009524
CrystalFlow-gen,formula_RbNdZn2Se_relaxed.cif,-0.0018381625,-0.990859385331302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNdZn2Se_relaxed.cif,-0.6250556,RbNdZn2Se,7.4,1.2
CrystalFlow-gen,formula_PrV2Co9_relaxed.cif,-0.0022407062,-0.0243253292460286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrV2Co9_relaxed.cif,-0.13343632,PrV2Co9,6.25,4.085033659592048
CrystalFlow-gen,formula_RbSm2O5_relaxed.cif,0.00069251657,-2.86297143919902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbSm2O5_relaxed.cif,-2.6927671,RbSm2O5,4.0,2.345207879911715
CrystalFlow-gen,formula_PrHo6FeBi_relaxed.cif,-0.0011399649,-0.0490234805339115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrHo6FeBi_relaxed.cif,-0.22261587,PrHo6FeBi,5.444444444444445,3.5311663515712675
CrystalFlow-gen,formula_Rb2NaMoBr6_relaxed.cif,0.9988409,-0.0681054734685993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaMoBr6_relaxed.cif,-1.4434105,Rb2NaMoBr6,2.8,2.2715633383201097
CrystalFlow-gen,formula_Rb3AgAsI5_relaxed.cif,0.9989785,-0.0690705553394111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3AgAsI5_relaxed.cif,-1.0673958,Rb3AgAsI5,3.0,2.32379000772445
CrystalFlow-gen,formula_PrZrRh2_relaxed.cif,-0.0019452199,-0.1399790560314227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrZrRh2_relaxed.cif,-0.76861227,PrZrRh2,5.0,2.1213203435596424
CrystalFlow-gen,formula_Rb2InMoCl6_relaxed.cif,0.9998745,-0.4500748853880325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2InMoCl6_relaxed.cif,-1.6866392,Rb2InMoCl6,2.8,2.227105745132009
CrystalFlow-gen,formula_Pr8Mn2As7_relaxed.cif,-0.0011614189,-0.0310296726739308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pr8Mn2As7_relaxed.cif,-1.1129957,Pr8Mn2As7,3.9411764705882355,1.8933502281683625
CrystalFlow-gen,formula_Rb4NbCuSe4_relaxed.cif,0.9971051,-0.0804099763846566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4NbCuSe4_relaxed.cif,-1.1470882,Rb4NbCuSe4,2.5,1.2041594578792296
CrystalFlow-gen,formula_PrCoSi2_relaxed.cif,0.00041115284,-0.0196992577391022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrCoSi2_relaxed.cif,-0.6650301,PrCoSi2,3.95,2.5391927851189244
CrystalFlow-gen,formula_Rb5Eu2I7_relaxed.cif,0.9939281,-0.1969688302664625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb5Eu2I7_relaxed.cif,-1.5937563,Rb5Eu2I7,2.142857142857143,1.124858267715973
CrystalFlow-gen,formula_PrTm6FeRe_relaxed.cif,-0.0008218959,-0.0277903047201502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTm6FeRe_relaxed.cif,-0.058585986,PrTm6FeRe,4.222222222222222,2.8196838978776713
CrystalFlow-gen,formula_PrMg_relaxed.cif,-0.00015097857,-1.3178884485980822e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMg_relaxed.cif,-0.11518407,PrMg,8.0,0.0
CrystalFlow-gen,formula_Rb2ReBN2Cl3_relaxed.cif,0.9981588,-0.162395382470773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2ReBN2Cl3_relaxed.cif,-1.3529024,Rb2ReBN2Cl3,1.7222222222222223,0.9891385452647142
CrystalFlow-gen,formula_PrCo5_relaxed.cif,-0.002264183,-1.6842212381219606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrCo5_relaxed.cif,-0.026159912,PrCo5,7.0,1.0
CrystalFlow-gen,formula_Rb2LuV2O9_relaxed.cif,0.99974716,-0.9550847053846164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LuV2O9_relaxed.cif,-2.2964633,Rb2LuV2O9,2.0714285714285716,1.7510929531616093
CrystalFlow-gen,formula_Rb2YTlF6_relaxed.cif,0.9998106,-1.1803510453140285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2YTlF6_relaxed.cif,-3.405882,Rb2YTlF6,2.8,2.227105745132009
CrystalFlow-gen,formula_RbNa2(Sb2O3)2_relaxed.cif,0.9980571,-0.0775630629480423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNa2(Sb2O3)2_relaxed.cif,-1.6919672,RbNa2(Sb2O3)2,2.3076923076923075,0.8213137116947163
CrystalFlow-gen,formula_PrMnTlNi15_relaxed.cif,3.7811697e-06,-8.138442405009395e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMnTlNi15_relaxed.cif,-0.045619085,PrMnTlNi15,8.833333333333334,2.8136571693556887
CrystalFlow-gen,formula_RbNa7VO5_relaxed.cif,0.9988251,-0.076915369071516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNa7VO5_relaxed.cif,-1.6040481,RbNa7VO5,2.9285714285714284,1.3868919884962572
CrystalFlow-gen,formula_Rb2ScInCl6_relaxed.cif,1.0002482,-0.1325050384679874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2ScInCl6_relaxed.cif,-2.224623,Rb2ScInCl6,2.2,1.8867962264113207
CrystalFlow-gen,formula_RbMgCl3_relaxed.cif,1.000322,-0.610210103051347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbMgCl3_relaxed.cif,-2.2586927,RbMgCl3,3.4,2.244994432064365
CrystalFlow-gen,formula_PrHoZn2_relaxed.cif,-0.0017365888,-7.092982443072341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrHoZn2_relaxed.cif,-0.3175775,PrHoZn2,8.0,0.0
CrystalFlow-gen,formula_Rb2RhF7_relaxed.cif,0.0021528006,-0.6757982654242884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2RhF7_relaxed.cif,-2.3923771,Rb2RhF7,1.8,1.661324772583615
CrystalFlow-gen,formula_Rb4Zn2I9_relaxed.cif,0.9973172,-0.1934631360312972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Zn2I9_relaxed.cif,-1.2796122,Rb4Zn2I9,2.3333333333333335,1.4452988925785866
CrystalFlow-gen,formula_Rb4Bi2P2Se3O2_relaxed.cif,0.9987811,-0.237635910945342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Bi2P2Se3O2_relaxed.cif,-1.4532157,Rb4Bi2P2Se3O2,1.7692307692307692,1.049090899768143
CrystalFlow-gen,formula_PrSn_relaxed.cif,0.00068517774,-1.257630258437788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSn_relaxed.cif,-0.7149457,PrSn,12.0,0.0
CrystalFlow-gen,formula_PrGa_relaxed.cif,-0.00066456944,-1.3425741823148063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGa_relaxed.cif,-0.5700876,PrGa,3.5,1.707825127659933
CrystalFlow-gen,formula_RbTi3MnH3O8_relaxed.cif,0.99847305,-0.8813216120279546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbTi3MnH3O8_relaxed.cif,-2.3650563,RbTi3MnH3O8,2.0,1.224744871391589
CrystalFlow-gen,formula_RhAu_relaxed.cif,0.00093108043,-6.077695313489654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RhAu_relaxed.cif,0.053128377,RhAu,12.0,0.0
CrystalFlow-gen,formula_RbBi_relaxed.cif,0.00059850886,-0.3883577088674548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbBi_relaxed.cif,-0.38426316,RbBi,4.166666666666667,3.0230595245361753
CrystalFlow-gen,formula_RuPt_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RuPt_relaxed.cif,,RuPt,,
CrystalFlow-gen,formula_Rb2NaFeF6_relaxed.cif,0.99844885,-1.8697235480140853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaFeF6_relaxed.cif,-2.995159,Rb2NaFeF6,4.2,4.354308211415448
CrystalFlow-gen,formula_Rb2Ge3H10Pd3_relaxed.cif,0.9960424,-0.0238829638548711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Ge3H10Pd3_relaxed.cif,-0.22544992,Rb2Ge3H10Pd3,2.2222222222222223,1.2717247935843996
CrystalFlow-gen,formula_PrSmSe3_relaxed.cif,1.0003242,-0.1478697116099531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSmSe3_relaxed.cif,-2.148418,PrSmSe3,4.2,1.469693845669907
CrystalFlow-gen,formula_Pt4Au_relaxed.cif,-0.0010334775,-7.208093195462746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pt4Au_relaxed.cif,-0.01399532,Pt4Au,12.0,0.0
CrystalFlow-gen,formula_Rb2HoSbBr5Cl_relaxed.cif,0.99860704,-0.1005295123254699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2HoSbBr5Cl_relaxed.cif,-2.0395212,Rb2HoSbBr5Cl,2.6,1.9078784028338915
CrystalFlow-gen,formula_RbNb4IO8_relaxed.cif,1.002357,-0.6636499427917222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNb4IO8_relaxed.cif,-2.4091594,RbNb4IO8,2.2142857142857144,1.2637004294967236
CrystalFlow-gen,formula_Rb(BiO)2_relaxed.cif,0.996047,-0.8943603731374857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb(BiO)2_relaxed.cif,-1.3698032,Rb(BiO)2,2.0,0.6324555320336759
CrystalFlow-gen,formula_PrPd3_relaxed.cif,-0.00093152374,-7.874933844918416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrPd3_relaxed.cif,-0.78840685,PrPd3,12.0,0.0
CrystalFlow-gen,formula_Rb2Na4Pd2F11_relaxed.cif,1.0003082,-0.3152013227230389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Na4Pd2F11_relaxed.cif,-2.506188,Rb2Na4Pd2F11,2.9473684210526314,1.700578360147738
CrystalFlow-gen,formula_PrCo2_relaxed.cif,-0.0024173185,-9.064042408616836e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrCo2_relaxed.cif,-0.007798493,PrCo2,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_Rb2NaBF6_relaxed.cif,0.9998511,-0.8365039336476566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaBF6_relaxed.cif,-3.1135988,Rb2NaBF6,2.3,1.6155494421403511
CrystalFlow-gen,formula_RbLiInHgI5N_relaxed.cif,0.998237,-0.1689848613873314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLiInHgI5N_relaxed.cif,-0.85384095,RbLiInHgI5N,2.0,1.0954451150103321
CrystalFlow-gen,formula_Rh4C_relaxed.cif,-0.0013649799,-0.1080449930975523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rh4C_relaxed.cif,0.1529969,Rh4C,2.4,1.8547236990991407
CrystalFlow-gen,formula_Rb3LaCl6_relaxed.cif,1.0006106,-0.0748301586482917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3LaCl6_relaxed.cif,-2.582589,Rb3LaCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_RbLi(H3N)2_relaxed.cif,0.999737,-0.2155050267010693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLi(H3N)2_relaxed.cif,-0.48730794,RbLi(H3N)2,2.3,2.0518284528683193
CrystalFlow-gen,formula_Rb3AgI3_relaxed.cif,0.99845946,-0.6497154414778321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3AgI3_relaxed.cif,-1.1957809,Rb3AgI3,4.714285714285714,2.602981022612657
CrystalFlow-gen,formula_Rb3BrCl4_relaxed.cif,0.99978983,-0.1745008007676931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3BrCl4_relaxed.cif,-1.8153931,Rb3BrCl4,3.5,1.7320508075688772
CrystalFlow-gen,formula_Rb3Al4Tl2Te7Br2_relaxed.cif,0.9990393,-0.082640052285544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Al4Tl2Te7Br2_relaxed.cif,-1.0962119,Rb3Al4Tl2Te7Br2,2.4444444444444446,1.1653431646335017
CrystalFlow-gen,formula_Rb2H7_relaxed.cif,0.9986855,-0.0346352954464778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2H7_relaxed.cif,-0.21991213,Rb2H7,2.0,2.0
CrystalFlow-gen,formula_PrHoTlGe_relaxed.cif,-0.00050930306,-0.7486686971059304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrHoTlGe_relaxed.cif,-0.5551851,PrHoTlGe,12.0,0.0
CrystalFlow-gen,formula_PrSm2S3_relaxed.cif,-0.0012585446,-0.6437553214677065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSm2S3_relaxed.cif,-2.2424316,PrSm2S3,5.333333333333333,0.9428090415820634
CrystalFlow-gen,formula_Rb3TiBr6_relaxed.cif,0.9975797,-0.218934444834812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3TiBr6_relaxed.cif,-1.8639745,Rb3TiBr6,2.5,1.5652475842498528
CrystalFlow-gen,formula_Rb3BiCl6_relaxed.cif,1.0010144,-1.1784636503524677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3BiCl6_relaxed.cif,-1.9767638,Rb3BiCl6,2.8,2.227105745132009
CrystalFlow-gen,formula_PrI_relaxed.cif,-9.793416e-05,-6.861995451723832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrI_relaxed.cif,-0.9873718,PrI,6.0,0.0
CrystalFlow-gen,formula_PrLu2Si5Ni4_relaxed.cif,0.00010513514,-0.6015520477145109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrLu2Si5Ni4_relaxed.cif,-0.7715534,PrLu2Si5Ni4,4.666666666666667,2.592724864350674
CrystalFlow-gen,formula_RbNb5S8_relaxed.cif,0.00047793612,-0.1413761320510986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNb5S8_relaxed.cif,-1.4212301,RbNb5S8,4.285714285714286,1.6225452416572212
CrystalFlow-gen,formula_Rb2LiBeTcF13_relaxed.cif,1.0004123,-0.2663231537204289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiBeTcF13_relaxed.cif,-2.6715686,Rb2LiBeTcF13,2.111111111111111,2.131480677027876
CrystalFlow-gen,formula_Pr8(GaN3)3_relaxed.cif,1.0003649,-0.04291458087378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pr8(GaN3)3_relaxed.cif,-1.1770754,Pr8(GaN3)3,2.35,1.1521718621802912
CrystalFlow-gen,formula_RbMnO4_relaxed.cif,0.99820805,-0.3587031433652388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbMnO4_relaxed.cif,-1.278199,RbMnO4,2.25,1.7853571071357126
CrystalFlow-gen,formula_Rb3ErF6_relaxed.cif,1.0000912,-1.2319983634834122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3ErF6_relaxed.cif,-3.6185675,Rb3ErF6,2.8,2.227105745132009
CrystalFlow-gen,formula_ReSe3_relaxed.cif,1.0005332,-0.2645791898146713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReSe3_relaxed.cif,-0.4254491,ReSe3,2.5,0.8660254037844386
CrystalFlow-gen,formula_PrTlAg2_relaxed.cif,-0.0005347803,-0.271689375180483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTlAg2_relaxed.cif,-0.29072922,PrTlAg2,8.0,0.0
CrystalFlow-gen,formula_Rb2IrAu2S7_relaxed.cif,1.0004404,-0.0852004168088543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2IrAu2S7_relaxed.cif,-0.75014114,Rb2IrAu2S7,2.5,1.4433756729740645
CrystalFlow-gen,formula_PrDy(HgSb)2_relaxed.cif,-0.002032645,-0.35079240761846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrDy(HgSb)2_relaxed.cif,-0.726632,PrDy(HgSb)2,4.833333333333333,1.5723301886761005
CrystalFlow-gen,formula_RbAcO2_relaxed.cif,0.0011164844,-2.9400051771409776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbAcO2_relaxed.cif,-2.7423763,RbAcO2,3.0,1.0
CrystalFlow-gen,formula_RbEuSe2_relaxed.cif,5.669892e-05,-1.0288336164740692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbEuSe2_relaxed.cif,-1.8026814,RbEuSe2,5.0,1.0
CrystalFlow-gen,formula_PrNiB4_relaxed.cif,-0.001146853,4.6852600093387296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrNiB4_relaxed.cif,-0.52132285,PrNiB4,6.666666666666667,6.236095644623236
CrystalFlow-gen,formula_Rb3Fe5S8_relaxed.cif,0.0006749183,-0.0275125165461506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Fe5S8_relaxed.cif,-0.9549912,Rb3Fe5S8,3.25,1.0307764064044151
CrystalFlow-gen,formula_Rb2NaMnF6_relaxed.cif,0.99852586,-6.115142877542693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaMnF6_relaxed.cif,-2.9821625,Rb2NaMnF6,4.2,4.190465367951393
CrystalFlow-gen,formula_Rb2YHgCl6_relaxed.cif,1.0009617,-0.6380240880386889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2YHgCl6_relaxed.cif,-2.2154386,Rb2YHgCl6,2.9,1.9209372712298547
CrystalFlow-gen,formula_PrV2O6_relaxed.cif,1.0007197,-1.1339710148547997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrV2O6_relaxed.cif,-2.8112993,PrV2O6,2.2777777777777777,1.5918387535438225
CrystalFlow-gen,formula_RbOsW2(OF6)2_relaxed.cif,1.0001695,-0.614220116084003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbOsW2(OF6)2_relaxed.cif,-2.568618,RbOsW2(OF6)2,2.1666666666666665,1.740051084818425
CrystalFlow-gen,formula_PrLu6S13_relaxed.cif,1.0000998,-0.0679669466419614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrLu6S13_relaxed.cif,-2.1091423,PrLu6S13,3.45,1.627114009527298
CrystalFlow-gen,formula_RbNa_relaxed.cif,0.0005331561,-6.93325210966722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNa_relaxed.cif,0.038021967,RbNa,12.0,0.0
CrystalFlow-gen,formula_Rb3AuF6_relaxed.cif,0.9977417,-0.2502268656957057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3AuF6_relaxed.cif,-2.4414916,Rb3AuF6,3.4,2.7640549922170505
CrystalFlow-gen,formula_Rb(SnTe2)2_relaxed.cif,0.99680305,-0.5637179893618162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb(SnTe2)2_relaxed.cif,-0.6084696,Rb(SnTe2)2,2.857142857142857,0.989743318610787
CrystalFlow-gen,formula_RbLi6CoF7_relaxed.cif,1.0003607,-0.05763649761852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLi6CoF7_relaxed.cif,-2.8665776,RbLi6CoF7,3.2666666666666666,0.7717224601860151
CrystalFlow-gen,formula_PrAg_relaxed.cif,-0.000648316,-5.3764209535349553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAg_relaxed.cif,-0.24114025,PrAg,8.0,0.0
CrystalFlow-gen,formula_PrTl2Sn_relaxed.cif,0.00094213337,-6.91331184815653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTl2Sn_relaxed.cif,-0.41409603,PrTl2Sn,12.0,0.0
CrystalFlow-gen,formula_PrNbV2O7_relaxed.cif,0.999419,-0.9011334986088056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrNbV2O7_relaxed.cif,-2.8626857,PrNbV2O7,2.8181818181818183,1.1922615498730909
CrystalFlow-gen,formula_RbXe2Kr_relaxed.cif,0.9164778,-0.4791655621619496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbXe2Kr_relaxed.cif,0.015320107,RbXe2Kr,2.5,1.5
CrystalFlow-gen,formula_PrAlNi4_relaxed.cif,-0.0007822886,-1.4297935289731545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAlNi4_relaxed.cif,-0.47003892,PrAlNi4,7.0,1.0
CrystalFlow-gen,formula_RbLiSbTeO6_relaxed.cif,0.9981408,-11.445407813192254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLiSbTeO6_relaxed.cif,-1.9271789,RbLiSbTeO6,3.3,1.7916472867168916
CrystalFlow-gen,formula_PrGa3Cu_relaxed.cif,-0.0006926358,-0.045009193501117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGa3Cu_relaxed.cif,-0.5044446,PrGa3Cu,7.2,3.4292856398964493
CrystalFlow-gen,formula_Re3Ag2O9_relaxed.cif,-0.0011127666,-0.1926747088678739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Re3Ag2O9_relaxed.cif,-1.5927848,Re3Ag2O9,2.0,1.0690449676496976
CrystalFlow-gen,formula_Rb3CdCl6_relaxed.cif,0.9989321,-0.252040250651655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3CdCl6_relaxed.cif,-1.9190203,Rb3CdCl6,2.9,2.1656407827707715
CrystalFlow-gen,formula_Rb3Ag2Sb3_relaxed.cif,0.002087593,-0.0488108099812661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Ag2Sb3_relaxed.cif,-0.40760058,Rb3Ag2Sb3,5.0,2.1213203435596424
CrystalFlow-gen,formula_PrAs_relaxed.cif,-0.0017005764,-0.0644222309350502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAs_relaxed.cif,-1.4563956,PrAs,6.0,0.0
CrystalFlow-gen,formula_Rb2MnCuI6_relaxed.cif,1.0002662,-0.0421543772982282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2MnCuI6_relaxed.cif,-0.9805695,Rb2MnCuI6,2.4,1.3564659966250538
CrystalFlow-gen,formula_PrPtS_relaxed.cif,0.0011549704,-1.36890056783397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrPtS_relaxed.cif,-1.5988822,PrPtS,4.0,1.632993161855452
CrystalFlow-gen,formula_PrMn2Ga_relaxed.cif,-0.0015540235,-0.0487444379417272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMn2Ga_relaxed.cif,-0.12789476,PrMn2Ga,3.8333333333333335,2.4776781245530843
CrystalFlow-gen,formula_RbFeO2F_relaxed.cif,-0.0031950027,-0.3291536194269839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbFeO2F_relaxed.cif,-1.9560553,RbFeO2F,3.6,2.5768197453450252
CrystalFlow-gen,formula_PrBiO2_relaxed.cif,1.0005326,-1.6348822486125163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrBiO2_relaxed.cif,-2.4763238,PrBiO2,3.0,0.7071067811865476
CrystalFlow-gen,formula_RbPbO3_relaxed.cif,0.9957231,-3.411059511864276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbPbO3_relaxed.cif,-1.3455836,RbPbO3,2.6,2.244994432064365
CrystalFlow-gen,formula_PrNd2Ho_relaxed.cif,-0.00040204078,-0.4624725546763685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrNd2Ho_relaxed.cif,0.016599923,PrNd2Ho,12.0,0.0
CrystalFlow-gen,formula_RbH3I3O10_relaxed.cif,0.99857426,-0.6789569419983637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbH3I3O10_relaxed.cif,-1.063255,RbH3I3O10,1.4705882352941178,1.0356951095093534
CrystalFlow-gen,formula_RbNb3(AgS4)2_relaxed.cif,0.9997722,-0.3609962839563186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNb3(AgS4)2_relaxed.cif,-1.1869669,RbNb3(AgS4)2,2.7857142857142856,1.1450871101343856
CrystalFlow-gen,formula_Rb3InSbF5_relaxed.cif,0.99964154,-0.3553685095091394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3InSbF5_relaxed.cif,-2.5279388,Rb3InSbF5,3.0,2.0976176963403033
CrystalFlow-gen,formula_Rb2NaErCl6_relaxed.cif,1.000292,-0.4514023446639693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaErCl6_relaxed.cif,-2.495114,Rb2NaErCl6,3.6,1.9595917942265426
CrystalFlow-gen,formula_PrSb_relaxed.cif,-0.0008846298,-4.6064893748439204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSb_relaxed.cif,-1.2793949,PrSb,6.0,0.0
CrystalFlow-gen,formula_Ru(PbO2)3_relaxed.cif,0.99676216,-0.3484536786484969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Ru(PbO2)3_relaxed.cif,-1.3862044,Ru(PbO2)3,2.25,1.0897247358851685
CrystalFlow-gen,formula_Re6As11_relaxed.cif,0.001065731,-0.0313712533384031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Re6As11_relaxed.cif,-0.043492824,Re6As11,4.764705882352941,1.2141039670911935
CrystalFlow-gen,formula_RbLa2C4O9_relaxed.cif,0.9990814,-0.4852645260274038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLa2C4O9_relaxed.cif,-2.354625,RbLa2C4O9,1.375,0.5994789404140899
CrystalFlow-gen,formula_ReIrRuN_relaxed.cif,-0.0017418042,-0.4838274933167022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReIrRuN_relaxed.cif,0.0028413832,ReIrRuN,5.0,4.183300132670378
CrystalFlow-gen,formula_Rb2UCl6_relaxed.cif,-0.0015179142,-0.3796996100182756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2UCl6_relaxed.cif,-2.2717566,Rb2UCl6,2.4444444444444446,2.060804110110156
CrystalFlow-gen,formula_RbCo_relaxed.cif,-0.00068613887,-4.180339372678418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCo_relaxed.cif,1.8273884,RbCo,12.0,0.0
CrystalFlow-gen,formula_RbRhBr3_relaxed.cif,-0.0011922419,-0.7087962344198894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbRhBr3_relaxed.cif,-1.0029976,RbRhBr3,4.8,3.919183588453085
CrystalFlow-gen,formula_Re2Ag4CO13_relaxed.cif,0.98094094,-0.1526906303383532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Re2Ag4CO13_relaxed.cif,-1.2093856,Re2Ag4CO13,1.6,0.8602325267042626
CrystalFlow-gen,formula_RbHoIn3Se5_relaxed.cif,0.99971735,-0.7326557330015296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbHoIn3Se5_relaxed.cif,-1.0884464,RbHoIn3Se5,3.6,1.3564659966250536
CrystalFlow-gen,formula_Rb2Ba4Na4Si2O3F2_relaxed.cif,0.9992355,-0.5787402866124841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Ba4Na4Si2O3F2_relaxed.cif,-1.7649547,Rb2Ba4Na4Si2O3F2,1.411764705882353,0.6910200073218077
CrystalFlow-gen,formula_Rb4Te3Au_relaxed.cif,0.9981667,-0.027482519990503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Te3Au_relaxed.cif,-0.9756255,Rb4Te3Au,2.5,1.3228756555322954
CrystalFlow-gen,formula_ReC2O3_relaxed.cif,0.0002058819,-0.5589170847680959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReC2O3_relaxed.cif,-0.95466876,ReC2O3,1.8333333333333333,0.7993052538854533
CrystalFlow-gen,formula_Pt3Rh_relaxed.cif,2.0824373e-05,-8.856287748922365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pt3Rh_relaxed.cif,-0.031926543,Pt3Rh,12.0,0.0
CrystalFlow-gen,formula_RhSe2Br5_relaxed.cif,0.99655306,-0.1624205012498329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RhSe2Br5_relaxed.cif,-0.66887414,RhSe2Br5,1.875,1.0532687216470449
CrystalFlow-gen,formula_Rb2YHgI6_relaxed.cif,0.0001251027,-0.2926400041048588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2YHgI6_relaxed.cif,-1.404679,Rb2YHgI6,3.0,1.7888543819998317
CrystalFlow-gen,formula_RbCr2F7_relaxed.cif,1.0015076,-1.5537812194405378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCr2F7_relaxed.cif,-3.0077057,RbCr2F7,2.85,1.796524422322168
CrystalFlow-gen,formula_RbLi3F6_relaxed.cif,0.9993988,-0.1263794712758581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLi3F6_relaxed.cif,-2.549611,RbLi3F6,3.5,1.3601470508735443
CrystalFlow-gen,formula_Rb3YF6_relaxed.cif,0.9999057,-1.274196535041934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3YF6_relaxed.cif,-3.591631,Rb3YF6,2.8,2.227105745132009
CrystalFlow-gen,formula_Rb3Al3GaN5_relaxed.cif,0.99963295,-0.1100171942786968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Al3GaN5_relaxed.cif,-0.73307216,Rb3Al3GaN5,2.3333333333333335,0.74535599249993
CrystalFlow-gen,formula_PrAlPd6_relaxed.cif,-0.00020746142,-0.0531542008275319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAlPd6_relaxed.cif,-0.71159494,PrAlPd6,6.375,2.8695600708122493
CrystalFlow-gen,formula_Rb2FeAs2O7_relaxed.cif,0.9971043,-1.027475850009389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2FeAs2O7_relaxed.cif,-1.9005181,Rb2FeAs2O7,2.5833333333333335,1.8911342863183693
CrystalFlow-gen,formula_Rb2CaGa4O7_relaxed.cif,0.99940884,-0.1574249311355784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2CaGa4O7_relaxed.cif,-2.291252,Rb2CaGa4O7,2.5714285714285716,1.1157499537009508
CrystalFlow-gen,formula_Rb6Bi9Sb5_relaxed.cif,1.0149573,-1.2255108790734326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb6Bi9Sb5_relaxed.cif,-0.37071514,Rb6Bi9Sb5,5.4,2.90516780926679
CrystalFlow-gen,formula_Rb2LuCu2BiSe6_relaxed.cif,0.9993744,-0.4839563652000106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LuCu2BiSe6_relaxed.cif,-1.0961205,Rb2LuCu2BiSe6,3.0833333333333335,2.289771944005681
CrystalFlow-gen,formula_PrGa6_relaxed.cif,7.459521e-05,-5.1592414626021096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGa6_relaxed.cif,-0.3614499,PrGa6,6.428571428571429,4.337778985911136
CrystalFlow-gen,formula_Pt3F7_relaxed.cif,0.99997604,-2.3250576437346675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pt3F7_relaxed.cif,-1.3964217,Pt3F7,2.4,1.1135528725660044
CrystalFlow-gen,formula_PrHoCoC2_relaxed.cif,-0.0003889948,-0.6769047516803666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrHoCoC2_relaxed.cif,-0.2910794,PrHoCoC2,2.2,1.16619037896906
CrystalFlow-gen,formula_PrFe4C_relaxed.cif,-0.0002882704,-0.0324246043796533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrFe4C_relaxed.cif,0.015799284,PrFe4C,3.3333333333333335,3.299831645537221
CrystalFlow-gen,formula_RbBaCaNbO6_relaxed.cif,0.9997488,-0.2978766272658389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbBaCaNbO6_relaxed.cif,-2.7525012,RbBaCaNbO6,2.6,2.0591260281974
CrystalFlow-gen,formula_PrAu_relaxed.cif,-0.00021716952,-0.1391165461090608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAu_relaxed.cif,-0.7660923,PrAu,6.875,1.5360257159305635
CrystalFlow-gen,formula_RhCO3_relaxed.cif,0.9982419,-0.1717708451051886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RhCO3_relaxed.cif,-1.3323079,RhCO3,1.6,0.8
CrystalFlow-gen,formula_Rb2U3IrO10_relaxed.cif,0.9990746,-0.1755999963886598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2U3IrO10_relaxed.cif,-3.0108135,Rb2U3IrO10,2.1875,1.0734727523323542
CrystalFlow-gen,formula_PrCo13B5_relaxed.cif,-0.0015089437,-1.6441515249625556e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrCo13B5_relaxed.cif,-0.2510338,PrCo13B5,3.0526315789473686,2.0640706895923766
CrystalFlow-gen,formula_Rb2ScTlF6_relaxed.cif,1.000267,-0.928853691525467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2ScTlF6_relaxed.cif,-3.3332758,Rb2ScTlF6,3.0,2.449489742783178
CrystalFlow-gen,formula_PrSm2GaS6_relaxed.cif,1.0009891,-0.1606901698204691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSm2GaS6_relaxed.cif,-2.0083756,PrSm2GaS6,3.15,1.9306734576307822
CrystalFlow-gen,formula_PrO2_relaxed.cif,0.99911904,-1.7655994038707588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrO2_relaxed.cif,-3.096401,PrO2,3.0,1.632993161855452
CrystalFlow-gen,formula_PrMgNi9_relaxed.cif,-0.0006009564,-1.285653601106736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMgNi9_relaxed.cif,-0.15068871,PrMgNi9,7.090909090909091,2.0650575802910085
CrystalFlow-gen,formula_Rb3Nd4Cl11_relaxed.cif,1.0008056,-0.0173477262900997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Nd4Cl11_relaxed.cif,-2.447611,Rb3Nd4Cl11,3.5,1.8333333333333333
CrystalFlow-gen,formula_PrGa3Ag_relaxed.cif,-8.5461885e-05,-8.566528343274438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGa3Ag_relaxed.cif,-0.48713407,PrGa3Ag,6.0,3.03315017762062
CrystalFlow-gen,formula_PrSiNi_relaxed.cif,-0.00036486238,-4.8800931732031e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSiNi_relaxed.cif,-0.7637118,PrSiNi,6.0,4.242640687119285
CrystalFlow-gen,formula_ReSiSb_relaxed.cif,-0.00097164884,-1.5102317277768644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReSiSb_relaxed.cif,0.52957594,ReSiSb,6.0,4.242640687119285
CrystalFlow-gen,formula_PrScSe3_relaxed.cif,0.99975765,-0.7454519255101016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrScSe3_relaxed.cif,-2.0731704,PrScSe3,3.6,1.2
CrystalFlow-gen,formula_Rb3H11I2N3Cl_relaxed.cif,0.998827,-0.4675986960493916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3H11I2N3Cl_relaxed.cif,-0.55254793,Rb3H11I2N3Cl,1.6,1.0198039027185568
CrystalFlow-gen,formula_PrNi5_relaxed.cif,-0.0007209927,-1.5568682075409045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrNi5_relaxed.cif,-0.26221132,PrNi5,7.0,1.0
CrystalFlow-gen,formula_RbCaS2_relaxed.cif,0.99968517,-1.8876259949579608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCaS2_relaxed.cif,-1.640557,RbCaS2,4.5,1.5
CrystalFlow-gen,formula_RbYInCl7_relaxed.cif,1.0017846,-0.4658740814448593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbYInCl7_relaxed.cif,-1.9739411,RbYInCl7,2.0,1.4142135623730951
CrystalFlow-gen,formula_Rb6Pb5S2O7_relaxed.cif,0.9987682,-0.4673893868971112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb6Pb5S2O7_relaxed.cif,-1.4718832,Rb6Pb5S2O7,2.15,0.7921489758877431
CrystalFlow-gen,formula_PrAl3Si_relaxed.cif,0.00040333718,-0.0514706876923227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAl3Si_relaxed.cif,-0.37963766,PrAl3Si,5.6,2.5377155080899043
CrystalFlow-gen,formula_Rb3Nb3O10_relaxed.cif,0.9985777,-0.6585055160590724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Nb3O10_relaxed.cif,-2.5250626,Rb3Nb3O10,2.375,1.3169567191065923
CrystalFlow-gen,formula_RbSnBrCl2_relaxed.cif,1.0001165,-0.8027006615615665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbSnBrCl2_relaxed.cif,-1.6758463,RbSnBrCl2,2.0,1.2649110640673518
CrystalFlow-gen,formula_PrIn_relaxed.cif,-0.00053251535,-3.3540833056928355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrIn_relaxed.cif,-0.48450202,PrIn,8.0,0.0
CrystalFlow-gen,formula_Rb3Se2I11_relaxed.cif,0.99679434,-0.2110845984760801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Se2I11_relaxed.cif,-0.7810116,Rb3Se2I11,2.25,2.0766559657295187
CrystalFlow-gen,formula_RbHfCuTe3_relaxed.cif,0.9987241,-0.1301548415979058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbHfCuTe3_relaxed.cif,-0.94278824,RbHfCuTe3,3.5833333333333335,1.8911342863183696
CrystalFlow-gen,formula_RbSrLiFeRuO7_relaxed.cif,0.032858036,-0.1663629468571182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbSrLiFeRuO7_relaxed.cif,-1.9298333,RbSrLiFeRuO7,3.25,1.7380544678845176
CrystalFlow-gen,formula_RbH3N_relaxed.cif,0.998785,-0.6059387992021804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbH3N_relaxed.cif,-0.38266492,RbH3N,3.4,3.8781438859330635
CrystalFlow-gen,formula_Rb7Sb(SCl2)2_relaxed.cif,0.9988296,-0.0574404704241129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb7Sb(SCl2)2_relaxed.cif,-1.7711886,Rb7Sb(SCl2)2,3.857142857142857,1.505093393264677
CrystalFlow-gen,formula_ReGe_relaxed.cif,-0.000377737,-0.2648385299038829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReGe_relaxed.cif,0.10979986,ReGe,6.0,0.0
CrystalFlow-gen,formula_Pr7Rh3_relaxed.cif,-0.00077385455,-0.0144568153732113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pr7Rh3_relaxed.cif,-0.4633048,Pr7Rh3,3.25,1.8131464364468746
CrystalFlow-gen,formula_ReN_relaxed.cif,-0.0015428402,-0.3305513069080694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReN_relaxed.cif,-0.113341585,ReN,4.0,0.0
CrystalFlow-gen,formula_PrGe_relaxed.cif,-0.00027529895,-5.8296730924042896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGe_relaxed.cif,-0.882589,PrGe,6.0,0.0
CrystalFlow-gen,formula_RbLa2Te2O7_relaxed.cif,0.9988011,-2.79791495595392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLa2Te2O7_relaxed.cif,-2.627008,RbLa2Te2O7,2.0833333333333335,1.4409680388158819
CrystalFlow-gen,formula_Rb3O2_relaxed.cif,0.9972584,-0.0442270697104906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3O2_relaxed.cif,-1.1394688,Rb3O2,3.6,1.2000000000000002
CrystalFlow-gen,formula_PrInGa_relaxed.cif,-0.00061917305,-4.061264298350815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrInGa_relaxed.cif,-0.5756331,PrInGa,4.0,1.4142135623730951
CrystalFlow-gen,formula_Rb(NiS)4_relaxed.cif,0.0010048896,-0.0152710088787087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb(NiS)4_relaxed.cif,-0.7874174,Rb(NiS)4,3.611111111111111,0.8906233078822998
CrystalFlow-gen,formula_Rb7Li3Sb2Se5N2O_relaxed.cif,0.9988123,-0.0802059203907702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb7Li3Sb2Se5N2O_relaxed.cif,-1.0399139,Rb7Li3Sb2Se5N2O,1.85,1.107925990308017
CrystalFlow-gen,formula_RbHoMn(WO4)3_relaxed.cif,1.0005717,-0.7376893584198361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbHoMn(WO4)3_relaxed.cif,-2.3727012,RbHoMn(WO4)3,2.111111111111111,1.4865653511399612
CrystalFlow-gen,formula_PrB6_relaxed.cif,-0.0009062663,-0.09337758789708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrB6_relaxed.cif,-0.47190696,PrB6,5.142857142857143,2.030381486221699
CrystalFlow-gen,formula_PrCuSe2_relaxed.cif,1.0025322,-7.524455122369626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrCuSe2_relaxed.cif,-1.3631154,PrCuSe2,3.5,1.8027756377319946
CrystalFlow-gen,formula_RbCu5S4_relaxed.cif,-0.0007800944,-0.0713070186154198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCu5S4_relaxed.cif,-0.60252917,RbCu5S4,4.8,2.2715633383201093
CrystalFlow-gen,formula_RbNaInI7_relaxed.cif,0.99810815,-0.3451934026811005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNaInI7_relaxed.cif,-1.0195211,RbNaInI7,2.0,1.3416407864998738
CrystalFlow-gen,formula_PrZnSi_relaxed.cif,-0.001594618,-6.141968636806946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrZnSi_relaxed.cif,-0.5828555,PrZnSi,5.333333333333333,3.299831645537222
CrystalFlow-gen,formula_RbPmS2_relaxed.cif,1.000233,-0.0179832088743248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbPmS2_relaxed.cif,-2.0676434,RbPmS2,4.5,1.5
CrystalFlow-gen,formula_PrTm3(GePt)6_relaxed.cif,0.00086316466,-0.0525694915170798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTm3(GePt)6_relaxed.cif,-0.88450015,PrTm3(GePt)6,4.75,1.6393596310755
CrystalFlow-gen,formula_PrBeFe2(NiO3)4_relaxed.cif,0.9990684,-0.0613230333867086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrBeFe2(NiO3)4_relaxed.cif,-1.546687,PrBeFe2(NiO3)4,2.95,1.5321553446044562
CrystalFlow-gen,formula_Rb2NiCl6_relaxed.cif,1.0039018,-0.1293488803807513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NiCl6_relaxed.cif,-1.5347571,Rb2NiCl6,2.2222222222222223,1.7497795275581802
CrystalFlow-gen,formula_Pr7Gd2Tl5Ni2_relaxed.cif,-0.0009520836,-0.0170345670927885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pr7Gd2Tl5Ni2_relaxed.cif,-0.3169281,Pr7Gd2Tl5Ni2,2.6875,1.757795138803154
CrystalFlow-gen,formula_PrTh2SnC_relaxed.cif,0.000577271,-0.576019797516364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTh2SnC_relaxed.cif,-0.41771948,PrTh2SnC,3.2,2.6381811916545836
CrystalFlow-gen,formula_Rb2LiBrCl6_relaxed.cif,0.99904525,-1.01542427000114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiBrCl6_relaxed.cif,-1.5553939,Rb2LiBrCl6,2.4,1.4966629547095767
CrystalFlow-gen,formula_PrYMgAl5_relaxed.cif,0.00038747117,-1.286891593675473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrYMgAl5_relaxed.cif,-0.42712647,PrYMgAl5,7.375,1.5761900266148114
CrystalFlow-gen,formula_PrMn5Al7_relaxed.cif,-0.0011982247,-0.0544228651778731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMn5Al7_relaxed.cif,-0.29423743,PrMn5Al7,9.076923076923077,3.315732624961893
CrystalFlow-gen,formula_Re3O8_relaxed.cif,-0.0019555949,-1.770028167818407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Re3O8_relaxed.cif,-1.8817265,Re3O8,2.090909090909091,0.9958591954639384
CrystalFlow-gen,formula_PtSe_relaxed.cif,-0.0005303174,-0.7209016276236285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PtSe_relaxed.cif,-0.40431923,PtSe,4.666666666666667,1.699673171197595
CrystalFlow-gen,formula_Rb2CaThI6_relaxed.cif,0.9996064,-0.0354410375688652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2CaThI6_relaxed.cif,-1.4557979,Rb2CaThI6,3.5,1.857417562100671
CrystalFlow-gen,formula_Rb2PrScCl6_relaxed.cif,0.0039476193,-0.0538292212180018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2PrScCl6_relaxed.cif,-2.3808603,Rb2PrScCl6,3.8,2.227105745132009
CrystalFlow-gen,formula_PrEuMg2_relaxed.cif,0.00010676682,-1.0059997904782565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrEuMg2_relaxed.cif,-0.04129991,PrEuMg2,8.0,0.0
CrystalFlow-gen,formula_PrAg3_relaxed.cif,-0.0008654818,-9.412091072428685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAg3_relaxed.cif,-0.2436573,PrAg3,7.0,1.7320508075688772
CrystalFlow-gen,formula_Rb2TlPdF6_relaxed.cif,0.999998,-0.2991221372190935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2TlPdF6_relaxed.cif,-2.3746135,Rb2TlPdF6,1.8,1.661324772583615
CrystalFlow-gen,formula_PrSm3_relaxed.cif,-0.00071823224,-0.5166611388790601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSm3_relaxed.cif,0.015879467,PrSm3,12.0,0.0
CrystalFlow-gen,formula_Rb2NdAs3O4_relaxed.cif,1.0002252,-0.3624845288775657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NdAs3O4_relaxed.cif,-1.8704071,Rb2NdAs3O4,1.4,0.48989794855663565
CrystalFlow-gen,formula_PrHf2Ga3_relaxed.cif,-0.0017912462,-5.90818775295268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrHf2Ga3_relaxed.cif,-0.4435937,PrHf2Ga3,9.333333333333334,4.714045207910316
CrystalFlow-gen,formula_RbTlBr3_relaxed.cif,0.998276,-0.0678356695776193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbTlBr3_relaxed.cif,-1.461226,RbTlBr3,3.0,1.61245154965971
CrystalFlow-gen,formula_Rb2TlFeF6_relaxed.cif,0.99715304,-1.086446722955717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2TlFeF6_relaxed.cif,-2.7428675,Rb2TlFeF6,2.8,2.227105745132009
CrystalFlow-gen,formula_RbVCr3(AsO4)3_relaxed.cif,0.9994962,-1.2072596632570531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbVCr3(AsO4)3_relaxed.cif,-1.8854074,RbVCr3(AsO4)3,2.1,1.3
CrystalFlow-gen,formula_RbLi2Cu2F7_relaxed.cif,0.9989766,-0.1548648299877218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLi2Cu2F7_relaxed.cif,-2.4627836,RbLi2Cu2F7,3.0,1.224744871391589
CrystalFlow-gen,formula_RbAg7_relaxed.cif,-0.0002782829,-0.7063300106180982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbAg7_relaxed.cif,-0.0027576238,RbAg7,6.875,1.6909686573085854
CrystalFlow-gen,formula_Rb3EuLu2Br14_relaxed.cif,0.9988432,-0.4606156138704139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3EuLu2Br14_relaxed.cif,-2.0810635,Rb3EuLu2Br14,2.1,1.5459624833740306
CrystalFlow-gen,formula_PtF_relaxed.cif,-9.407848e-05,-0.9269464521479108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PtF_relaxed.cif,-1.1501272,PtF,2.0,0.0
CrystalFlow-gen,formula_PrTaO4_relaxed.cif,0.9991795,-0.9257006568667534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTaO4_relaxed.cif,-3.515321,PrTaO4,2.5,1.707825127659933
CrystalFlow-gen,formula_ReTcAs2_relaxed.cif,-0.00092719495,-1.4179327155653951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReTcAs2_relaxed.cif,-0.13006753,ReTcAs2,7.0,1.0
CrystalFlow-gen,formula_PrNiGe_relaxed.cif,-0.00046130642,-2.2477723823408843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrNiGe_relaxed.cif,-0.6799151,PrNiGe,4.833333333333333,3.337497399083464
CrystalFlow-gen,formula_Rb2ScF7_relaxed.cif,1.0023462,-0.5428847960959028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2ScF7_relaxed.cif,-3.1691859,Rb2ScF7,2.2,1.661324772583615
CrystalFlow-gen,formula_RbSr2SbO6_relaxed.cif,1.0001273,-0.668338193107591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbSr2SbO6_relaxed.cif,-2.344263,RbSr2SbO6,2.7,2.1
CrystalFlow-gen,formula_Rb3BF7_relaxed.cif,0.99796367,-0.7511095829800559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3BF7_relaxed.cif,-2.8440988,Rb3BF7,2.5454545454545454,1.7248787237282068
CrystalFlow-gen,formula_PrSb3Te2_relaxed.cif,-0.001331903,-0.0450773072769721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSb3Te2_relaxed.cif,-0.58033305,PrSb3Te2,5.0,3.0550504633038935
CrystalFlow-gen,formula_Rb3BiF6_relaxed.cif,0.99993503,-0.912524197835803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3BiF6_relaxed.cif,-2.943956,Rb3BiF6,2.8,2.227105745132009
CrystalFlow-gen,formula_Rb3NdCl6_relaxed.cif,0.9995959,-0.119453234607885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3NdCl6_relaxed.cif,-2.5790863,Rb3NdCl6,3.0,2.449489742783178
CrystalFlow-gen,formula_RbB2F7_relaxed.cif,1.0006846,-1.167096160956377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbB2F7_relaxed.cif,-3.2275336,RbB2F7,2.0,1.5491933384829668
CrystalFlow-gen,formula_Rb3In2Te3_relaxed.cif,0.9839475,-0.0556366002912441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3In2Te3_relaxed.cif,-0.93338966,Rb3In2Te3,3.25,1.0897247358851685
CrystalFlow-gen,formula_Rb2Ag3SnPS7_relaxed.cif,1.0010536,-0.2769676663494214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Ag3SnPS7_relaxed.cif,-0.7816732,Rb2Ag3SnPS7,2.7142857142857144,1.5319721849662298
CrystalFlow-gen,formula_Rb3Y2Nb2O9_relaxed.cif,1.00023,-1.1109540249011856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Y2Nb2O9_relaxed.cif,-2.950133,Rb3Y2Nb2O9,2.25,1.14564392373896
CrystalFlow-gen,formula_Rb3Tm2I9_relaxed.cif,0.99641395,-0.2141673581735908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Tm2I9_relaxed.cif,-1.6335781,Rb3Tm2I9,2.857142857142857,2.0995626366712954
CrystalFlow-gen,formula_Rb2NaS_relaxed.cif,0.07367594,-0.1555574275307787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaS_relaxed.cif,-1.0045545,Rb2NaS,2.25,1.0897247358851685
CrystalFlow-gen,formula_Rb2LiPrI6_relaxed.cif,0.9966823,-0.1687664152219253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiPrI6_relaxed.cif,-1.6164469,Rb2LiPrI6,2.7,2.147091055358389
CrystalFlow-gen,formula_Rb2Eu3Ni2H11_relaxed.cif,-0.0010342859,-0.0135238451702289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Eu3Ni2H11_relaxed.cif,-0.49084315,Rb2Eu3Ni2H11,2.8333333333333335,1.9220937657784658
CrystalFlow-gen,formula_ReSi2S7_relaxed.cif,1.0004046,-0.1698565579405881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReSi2S7_relaxed.cif,-0.8692777,ReSi2S7,2.4,1.1135528725660044
CrystalFlow-gen,formula_Rb_relaxed.cif,-0.0039436594,-0.1716690893068414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb_relaxed.cif,0.032445654,Rb,6.8,1.0295630140987
CrystalFlow-gen,formula_Rb3Te2RhS10_relaxed.cif,1.0001256,-0.031804112318574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Te2RhS10_relaxed.cif,-0.86012363,Rb3Te2RhS10,2.625,1.4947825928876748
CrystalFlow-gen,formula_PrEu11Sb8_relaxed.cif,-0.0021200143,-0.375197869855858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrEu11Sb8_relaxed.cif,-1.173072,PrEu11Sb8,4.95,1.5960889699512368
CrystalFlow-gen,formula_PrNiIr2_relaxed.cif,-0.0009798668,-0.3258119224921236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrNiIr2_relaxed.cif,-0.44178033,PrNiIr2,5.0,1.7320508075688772
CrystalFlow-gen,formula_Rb2NaTlF6_relaxed.cif,0.999776,-0.129889889119254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaTlF6_relaxed.cif,-2.7306533,Rb2NaTlF6,4.0,2.5298221281347035
CrystalFlow-gen,formula_RbTi2O5_relaxed.cif,0.999099,-2.5693661944047674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbTi2O5_relaxed.cif,-2.7800112,RbTi2O5,1.875,0.7806247497997998
CrystalFlow-gen,formula_Rb2(CuSe)3_relaxed.cif,0.9965147,-0.1117700077665129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2(CuSe)3_relaxed.cif,-0.6457681,Rb2(CuSe)3,4.25,2.384848003542364
CrystalFlow-gen,formula_Rb2TlAsCl6_relaxed.cif,0.99989045,-0.8641199108512971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2TlAsCl6_relaxed.cif,-1.5931214,Rb2TlAsCl6,2.7,1.7916472867168918
CrystalFlow-gen,formula_RbSi4(GeAs3)2_relaxed.cif,0.7237407,-1.3722705255378806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbSi4(GeAs3)2_relaxed.cif,-0.026321352,RbSi4(GeAs3)2,3.6153846153846154,1.3888823142513684
CrystalFlow-gen,formula_PrAlSN_relaxed.cif,-0.001601465,-0.0520595477064697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAlSN_relaxed.cif,-1.515277,PrAlSN,3.5,1.8027756377319946
CrystalFlow-gen,formula_Rb3Mn2Cl7_relaxed.cif,0.9993373,-0.1887076145744321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Mn2Cl7_relaxed.cif,-1.8746275,Rb3Mn2Cl7,2.75,2.0052015692526606
CrystalFlow-gen,formula_Rb2NiAgF6_relaxed.cif,0.9987798,-0.4875361227291224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NiAgF6_relaxed.cif,-2.3711236,Rb2NiAgF6,2.9,1.6401219466856725
CrystalFlow-gen,formula_Rb8(CdBi3)3_relaxed.cif,0.9993584,-0.0146520545446207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb8(CdBi3)3_relaxed.cif,-0.34936568,Rb8(CdBi3)3,4.1,2.2561028345356955
CrystalFlow-gen,formula_Rb2ReAgCl6_relaxed.cif,0.0089964345,-0.4581492149430413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2ReAgCl6_relaxed.cif,-1.469911,Rb2ReAgCl6,3.2,2.891366458960192
CrystalFlow-gen,formula_Rb3NbI5_relaxed.cif,1.0013039,-0.0155902441774334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3NbI5_relaxed.cif,-0.8873383,Rb3NbI5,3.6666666666666665,2.788866755113585
CrystalFlow-gen,formula_Rb2NaF3_relaxed.cif,1.0004421,-1.0368172615676623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaF3_relaxed.cif,-2.872627,Rb2NaF3,2.3333333333333335,0.9428090415820634
CrystalFlow-gen,formula_RbEr5(ScS6)2_relaxed.cif,1.0006709,-0.0518898169354215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbEr5(ScS6)2_relaxed.cif,-2.1940749,RbEr5(ScS6)2,3.65,1.4585952145814822
CrystalFlow-gen,formula_Rb(NiS)2_relaxed.cif,-0.00011908263,-1.842804146638048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb(NiS)2_relaxed.cif,-0.91034985,Rb(NiS)2,6.4,4.800000000000001
CrystalFlow-gen,formula_Rb2PbOF_relaxed.cif,0.9967146,-0.7973219630901205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2PbOF_relaxed.cif,-1.966214,Rb2PbOF,2.2,0.9797958971132712
CrystalFlow-gen,formula_Sb_relaxed.cif,,,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Sb_relaxed.cif,,Sb,,
CrystalFlow-gen,formula_Rb2NaPrCl6_relaxed.cif,0.9999269,-0.5398246485441607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaPrCl6_relaxed.cif,-2.4968817,Rb2NaPrCl6,3.6,1.9595917942265426
CrystalFlow-gen,formula_Pr6Ir3O11_relaxed.cif,0.99960804,-0.2090724438734305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pr6Ir3O11_relaxed.cif,-2.7835352,Pr6Ir3O11,3.35,1.5898113095584647
CrystalFlow-gen,formula_Rb2LiMnF6_relaxed.cif,0.996766,-2.739575915512612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiMnF6_relaxed.cif,-3.0202963,Rb2LiMnF6,3.8,4.190465367951393
CrystalFlow-gen,formula_PrTm3ScFe2O13_relaxed.cif,1.0000412,-0.0549673149952953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTm3ScFe2O13_relaxed.cif,-2.9001052,PrTm3ScFe2O13,2.7,1.76351920885484
CrystalFlow-gen,formula_RbV2F9_relaxed.cif,1.0013616,-0.3847795191630592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbV2F9_relaxed.cif,-3.0770574,RbV2F9,2.3333333333333335,1.7950549357115015
CrystalFlow-gen,formula_Rb3PtF6_relaxed.cif,1.0000272,-0.9510187775201888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3PtF6_relaxed.cif,-2.563113,Rb3PtF6,2.8,2.2715633383201097
CrystalFlow-gen,formula_Rb3NaAgI5_relaxed.cif,0.9979656,-0.0774906260696744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3NaAgI5_relaxed.cif,-1.2680261,Rb3NaAgI5,3.0,1.4832396974191326
CrystalFlow-gen,formula_PrAu3_relaxed.cif,0.00029552728,-1.1203562064197974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAu3_relaxed.cif,-0.64095664,PrAu3,12.0,0.0
CrystalFlow-gen,formula_RbCuSe2_relaxed.cif,0.0027679391,-0.7435787571585443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCuSe2_relaxed.cif,-0.62962705,RbCuSe2,4.0,2.449489742783178
CrystalFlow-gen,formula_Rb2HgAuCl6_relaxed.cif,1.0009369,-0.3196379707542632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2HgAuCl6_relaxed.cif,-1.4926202,Rb2HgAuCl6,2.6,2.374868417407584
CrystalFlow-gen,formula_Rb3Ag2Hg2I7_relaxed.cif,0.9987217,-0.043709652444261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Ag2Hg2I7_relaxed.cif,-0.8818898,Rb3Ag2Hg2I7,2.857142857142857,1.64130361329658
CrystalFlow-gen,formula_Ru(AuS)2_relaxed.cif,-0.00023468211,-0.3904319300713251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Ru(AuS)2_relaxed.cif,-0.38479435,Ru(AuS)2,2.2,0.7483314773547882
CrystalFlow-gen,formula_PrMg2Al2Cd3Pd8_relaxed.cif,-0.00048488006,-0.0140402666760058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMg2Al2Cd3Pd8_relaxed.cif,-0.6145098,PrMg2Al2Cd3Pd8,6.9375,2.4101024355823553
CrystalFlow-gen,formula_PrIr_relaxed.cif,-0.00053104386,-1.2051792721345644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrIr_relaxed.cif,-0.47627568,PrIr,8.0,0.0
CrystalFlow-gen,formula_PrSmZnGa_relaxed.cif,-0.0010183938,-6.71043211004744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSmZnGa_relaxed.cif,-0.436305,PrSmZnGa,8.0,0.0
CrystalFlow-gen,formula_Rb2CrI6_relaxed.cif,0.98971653,-1.010550374420225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2CrI6_relaxed.cif,-0.99220407,Rb2CrI6,2.6666666666666665,1.9436506316151
CrystalFlow-gen,formula_Rb2NaMn2P3_relaxed.cif,-0.0005848855,-0.0501532653203645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaMn2P3_relaxed.cif,-0.41307282,Rb2NaMn2P3,4.375,2.4462982238476156
CrystalFlow-gen,formula_RbNd(OF)4_relaxed.cif,1.0008873,-1.011542016292809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNd(OF)4_relaxed.cif,-2.1149213,RbNd(OF)4,1.5,0.806225774829855
CrystalFlow-gen,formula_PrSc2Al_relaxed.cif,-0.00051635876,-0.0466655838315981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSc2Al_relaxed.cif,-0.17269811,PrSc2Al,12.0,0.0
CrystalFlow-gen,formula_Rb2NaP4S11_relaxed.cif,0.9995078,-0.052295228269809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaP4S11_relaxed.cif,-0.9355588,Rb2NaP4S11,2.3333333333333335,1.8856180831641265
CrystalFlow-gen,formula_Rb2InHgBr6_relaxed.cif,-0.002770491,-0.4225297785197591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2InHgBr6_relaxed.cif,-1.44209,Rb2InHgBr6,3.2,2.3151673805580453
CrystalFlow-gen,formula_PrI2_relaxed.cif,-0.0014509037,-0.0108058691513334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrI2_relaxed.cif,-1.3116372,PrI2,4.0,1.6666666666666667
CrystalFlow-gen,formula_RbEuS2_relaxed.cif,0.00020546466,-0.0168792763543377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbEuS2_relaxed.cif,-1.7173688,RbEuS2,4.5,1.5
CrystalFlow-gen,formula_PtW2(Se2O)5_relaxed.cif,0.99626946,-2.0366221301608074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PtW2(Se2O)5_relaxed.cif,-0.7303004,PtW2(Se2O)5,1.7777777777777777,0.8534606386520677
CrystalFlow-gen,formula_Rb4Li7Br8Cl_relaxed.cif,0.9967574,-0.210536295425296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Li7Br8Cl_relaxed.cif,-1.654698,Rb4Li7Br8Cl,2.8,1.0295630140987
CrystalFlow-gen,formula_PrMgTl2_relaxed.cif,1.7855316e-05,-7.38474527143115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMgTl2_relaxed.cif,-0.27052754,PrMgTl2,12.0,0.0
CrystalFlow-gen,formula_RbNdO2_relaxed.cif,1.0004436,-0.916129909419535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNdO2_relaxed.cif,-2.6774173,RbNdO2,2.0,1.0
CrystalFlow-gen,formula_Rb2Nd2Ti3O8_relaxed.cif,-0.0042965747,-6.5988785795579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Nd2Ti3O8_relaxed.cif,-3.1249037,Rb2Nd2Ti3O8,2.7333333333333334,1.6110727964792761
CrystalFlow-gen,formula_PrBAs_relaxed.cif,-0.0016599335,-0.1050150592427709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrBAs_relaxed.cif,-0.8886596,PrBAs,2.6666666666666665,2.0548046676563256
CrystalFlow-gen,formula_Rb2Au_relaxed.cif,-0.002000682,-8.907301253755414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Au_relaxed.cif,-0.30789554,Rb2Au,5.333333333333333,1.8856180831641267
CrystalFlow-gen,formula_Rb2Lu2Se5_relaxed.cif,0.99883306,-0.4464154498272286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Lu2Se5_relaxed.cif,-1.7422985,Rb2Lu2Se5,3.2222222222222223,1.314684396244359
CrystalFlow-gen,formula_RbCo2O3_relaxed.cif,1.0000279,-1.1925449992500377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCo2O3_relaxed.cif,-1.3007858,RbCo2O3,3.0,1.0
CrystalFlow-gen,formula_Rb2TlAgF6_relaxed.cif,1.0005065,-0.0590004457586903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2TlAgF6_relaxed.cif,-2.3613713,Rb2TlAgF6,3.0,2.449489742783178
CrystalFlow-gen,formula_Rb2Nd5O9_relaxed.cif,1.0005822,-0.1152483133396127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Nd5O9_relaxed.cif,-3.1331127,Rb2Nd5O9,3.25,1.0307764064044151
CrystalFlow-gen,formula_Rb2NaSiF6_relaxed.cif,1.0014843,-1.822943421318668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NaSiF6_relaxed.cif,-3.159471,Rb2NaSiF6,1.8,1.4000000000000001
CrystalFlow-gen,formula_ReCl7_relaxed.cif,1.0015991,-0.3236259797727763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReCl7_relaxed.cif,-0.9954741,ReCl7,1.75,1.984313483298443
CrystalFlow-gen,formula_Rb4Br5_relaxed.cif,0.9976295,-8.804959469259309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Br5_relaxed.cif,-1.7773286,Rb4Br5,6.222222222222222,0.7856742013183862
CrystalFlow-gen,formula_Rb5Cd2I7_relaxed.cif,0.99711514,-0.0703534597835558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb5Cd2I7_relaxed.cif,-1.36067,Rb5Cd2I7,3.2857142857142856,1.8294640678379568
CrystalFlow-gen,formula_PrEu(AlRu)2_relaxed.cif,-0.00082454085,-0.390196391492186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrEu(AlRu)2_relaxed.cif,-0.44922572,PrEu(AlRu)2,3.8333333333333335,1.4624940645653537
CrystalFlow-gen,formula_RbTl2InBr6_relaxed.cif,0.99787843,-0.0473262010424082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbTl2InBr6_relaxed.cif,-1.0578284,RbTl2InBr6,2.9,2.2113344387495983
CrystalFlow-gen,formula_Rb2LiScCl6_relaxed.cif,1.0011781,-0.1091311957124703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiScCl6_relaxed.cif,-2.4020877,Rb2LiScCl6,4.2,2.85657137141714
CrystalFlow-gen,formula_Rb3LiCr3Cl9O2_relaxed.cif,0.9996085,-0.169746850178954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3LiCr3Cl9O2_relaxed.cif,-1.8712162,Rb3LiCr3Cl9O2,2.5,1.8929694486000912
CrystalFlow-gen,formula_PrGd4(ErBi)2_relaxed.cif,-0.0013410449,-7.877888307488403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGd4(ErBi)2_relaxed.cif,-0.43843234,PrGd4(ErBi)2,7.0,2.211083193570267
CrystalFlow-gen,formula_PrTm6MnTl_relaxed.cif,-0.00156134,-6.066584776579053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTm6MnTl_relaxed.cif,-0.02530925,PrTm6MnTl,8.11111111111111,1.9688939051854832
CrystalFlow-gen,formula_RbCdF3_relaxed.cif,0.9994118,-0.911128627315054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCdF3_relaxed.cif,-2.663594,RbCdF3,3.4,2.244994432064365
CrystalFlow-gen,formula_Rb3Zn2CuS4_relaxed.cif,0.99768126,-0.106480114078011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Zn2CuS4_relaxed.cif,-1.1423303,Rb3Zn2CuS4,2.5,1.2041594578792296
CrystalFlow-gen,formula_PrZrSn3_relaxed.cif,0.0005751699,-0.3028270067499855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrZrSn3_relaxed.cif,-0.5865711,PrZrSn3,6.8,1.469693845669907
CrystalFlow-gen,formula_PrTl_relaxed.cif,-0.0004390478,-1.555593512706681e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTl_relaxed.cif,-0.38506317,PrTl,12.0,0.0
CrystalFlow-gen,formula_RuCl2O_relaxed.cif,-0.00054388493,-2.054293888583112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RuCl2O_relaxed.cif,-1.115506,RuCl2O,2.0,0.0
CrystalFlow-gen,formula_RhSe2_relaxed.cif,-0.0006577149,-0.0277260541171858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RhSe2_relaxed.cif,-0.5841943,RhSe2,3.4166666666666665,1.1149240133549712
CrystalFlow-gen,formula_RbCeAgCl7_relaxed.cif,1.0002667,-0.1255081649436644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCeAgCl7_relaxed.cif,-1.9544758,RbCeAgCl7,2.5,1.9621416870348585
CrystalFlow-gen,formula_ReP_relaxed.cif,-0.00058485195,-0.2696383829234489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReP_relaxed.cif,-0.3812276,ReP,4.0,0.816496580927726
CrystalFlow-gen,formula_PrVCo2Sn_relaxed.cif,-0.0005301982,-0.0143917594833636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrVCo2Sn_relaxed.cif,-0.24142127,PrVCo2Sn,3.85,1.7399712641305316
CrystalFlow-gen,formula_Rb2NbIrF12_relaxed.cif,1.0001774,-0.8366859643915009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2NbIrF12_relaxed.cif,-2.8668017,Rb2NbIrF12,2.3125,2.3377005261581303
CrystalFlow-gen,formula_Rb2LiZrI6_relaxed.cif,0.9995942,-0.0470311017992995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiZrI6_relaxed.cif,-1.4430351,Rb2LiZrI6,3.8,2.5612496949731396
CrystalFlow-gen,formula_Rb2Ge3I7OF5_relaxed.cif,0.99845684,-0.4504133515497404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Ge3I7OF5_relaxed.cif,-1.7522703,Rb2Ge3I7OF5,1.5,0.8975274678557507
CrystalFlow-gen,formula_Rb5BaPtI7_relaxed.cif,0.99747527,-0.0432324956605436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb5BaPtI7_relaxed.cif,-1.4492422,Rb5BaPtI7,3.857142857142857,1.5971914124998499
CrystalFlow-gen,formula_ReO2_relaxed.cif,-0.0035077892,-0.0755194887067891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReO2_relaxed.cif,-1.7076167,ReO2,2.3333333333333335,0.8498365855987975
CrystalFlow-gen,formula_PrRhO3_relaxed.cif,-0.0011896901,-0.6635994574525845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrRhO3_relaxed.cif,-2.2489104,PrRhO3,2.5,1.3601470508735443
CrystalFlow-gen,formula_Rb3PbS2_relaxed.cif,0.9985074,-0.0454551749777021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3PbS2_relaxed.cif,-1.0928415,Rb3PbS2,2.5,0.7637626158259734
CrystalFlow-gen,formula_RbLa2Mn3Te2SO3_relaxed.cif,0.0023360997,-0.2269568700993974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLa2Mn3Te2SO3_relaxed.cif,-1.9174403,RbLa2Mn3Te2SO3,2.0833333333333335,0.9537935951882998
CrystalFlow-gen,formula_PrErTl2_relaxed.cif,-0.00032135472,-3.457378836353351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrErTl2_relaxed.cif,-0.35144067,PrErTl2,8.0,0.0
CrystalFlow-gen,formula_Rb2ZrF6_relaxed.cif,1.0006918,-1.1267586222667296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2ZrF6_relaxed.cif,-3.7097628,Rb2ZrF6,2.6666666666666665,2.3570226039551585
CrystalFlow-gen,formula_Rb4Zr3F13_relaxed.cif,1.0015516,-0.1324340766424104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Zr3F13_relaxed.cif,-3.551935,Rb4Zr3F13,2.25,1.479019945774904
CrystalFlow-gen,formula_Rb3Na2(SO5)2_relaxed.cif,0.9989766,-0.3229575395208293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Na2(SO5)2_relaxed.cif,-1.9728799,Rb3Na2(SO5)2,2.4705882352941178,1.7861442883163503
CrystalFlow-gen,formula_Rb2Ca(MnS2)3_relaxed.cif,0.99832225,-0.2180762954239518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Ca(MnS2)3_relaxed.cif,-1.2195628,Rb2Ca(MnS2)3,3.3333333333333335,1.5986105077709065
CrystalFlow-gen,formula_Rb3Re2O7_relaxed.cif,0.9962609,-0.0685749033480917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Re2O7_relaxed.cif,-1.8591279,Rb3Re2O7,1.5833333333333333,0.6400954789890506
CrystalFlow-gen,formula_PrYMg2_relaxed.cif,-0.00045267865,-1.1209860484167005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrYMg2_relaxed.cif,-0.10852833,PrYMg2,8.0,0.0
CrystalFlow-gen,formula_Rb2LiTbCl6_relaxed.cif,0.9996067,-0.10029755125294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiTbCl6_relaxed.cif,-2.4854639,Rb2LiTbCl6,2.9,2.2113344387495983
CrystalFlow-gen,formula_Rh9S11_relaxed.cif,-0.0008277558,-0.4011517717496023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rh9S11_relaxed.cif,-0.7092582,Rh9S11,3.35,1.2757350822173072
CrystalFlow-gen,formula_Rb3TaBr6_relaxed.cif,0.9991789,-0.1170114570607863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3TaBr6_relaxed.cif,-1.6463995,Rb3TaBr6,3.2,2.2715633383201093
CrystalFlow-gen,formula_PrCu2SiGe_relaxed.cif,0.00046945363,-1.2725376405250045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrCu2SiGe_relaxed.cif,-0.56834865,PrCu2SiGe,6.8,4.621688003316537
CrystalFlow-gen,formula_Rb2ClF2_relaxed.cif,1.0002179,-0.2904611720040477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2ClF2_relaxed.cif,-1.9797386,Rb2ClF2,2.4,1.3564659966250538
CrystalFlow-gen,formula_Rb3Cl7_relaxed.cif,1.0012639,-0.3385025090619283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Cl7_relaxed.cif,-1.5837944,Rb3Cl7,1.9,0.7
CrystalFlow-gen,formula_RbSmSe2_relaxed.cif,0.9982135,-1.0213179509315725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbSmSe2_relaxed.cif,-1.880975,RbSmSe2,4.5,1.5
CrystalFlow-gen,formula_RbV6O11_relaxed.cif,0.9977286,-0.0373824166912558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbV6O11_relaxed.cif,-2.377111,RbV6O11,2.2222222222222223,1.1331154474650633
CrystalFlow-gen,formula_Rb2LaIrF6_relaxed.cif,0.9992913,-0.7067593678006872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LaIrF6_relaxed.cif,-2.9602675,Rb2LaIrF6,2.5,1.91049731745428
CrystalFlow-gen,formula_RbAcZn2_relaxed.cif,-0.0010095239,1.5510007666216444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbAcZn2_relaxed.cif,0.10242304,RbAcZn2,8.0,0.0
CrystalFlow-gen,formula_PrSmMgAl9_relaxed.cif,0.0004107058,-0.0467391475970745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSmMgAl9_relaxed.cif,-0.29884696,PrSmMgAl9,6.416666666666667,2.3614378858841256
CrystalFlow-gen,formula_Rb2Li2MnO3_relaxed.cif,-5.5324286e-05,-0.8326506784682979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Li2MnO3_relaxed.cif,-1.7243783,Rb2Li2MnO3,3.5,2.1213203435596424
CrystalFlow-gen,formula_RbLiYBr7_relaxed.cif,0.99936163,-0.9326922818749708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLiYBr7_relaxed.cif,-1.7825984,RbLiYBr7,2.9,1.9209372712298547
CrystalFlow-gen,formula_PrCo3B_relaxed.cif,-0.0016507059,-1.707869638286254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrCo3B_relaxed.cif,-0.24064606,PrCo3B,4.8,3.919183588453085
CrystalFlow-gen,formula_Rb(AsPd)2_relaxed.cif,0.00022118166,-0.0183756646776515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb(AsPd)2_relaxed.cif,-0.4062397,Rb(AsPd)2,4.5,0.9219544457292888
CrystalFlow-gen,formula_PrAl3(BrCl2)2_relaxed.cif,0.9990519,-0.2461388832857474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAl3(BrCl2)2_relaxed.cif,-1.7070543,PrAl3(BrCl2)2,1.9,1.0440306508910548
CrystalFlow-gen,formula_PrEr3TlTe7_relaxed.cif,1.0005939,-0.2348294376355686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrEr3TlTe7_relaxed.cif,-1.3673759,PrEr3TlTe7,4.0,1.224744871391589
CrystalFlow-gen,formula_Rb(SbTe)3_relaxed.cif,0.99695194,-0.2804948493699314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb(SbTe)3_relaxed.cif,-0.88195324,Rb(SbTe)3,2.857142857142857,1.4568627181693672
CrystalFlow-gen,formula_RbMgSb_relaxed.cif,0.98456895,-9.108171648430736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbMgSb_relaxed.cif,-0.5490315,RbMgSb,5.666666666666667,2.357022603955158
CrystalFlow-gen,formula_Rb4Dy2WS7_relaxed.cif,0.9992063,-0.0539232234980681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Dy2WS7_relaxed.cif,-1.6806594,Rb4Dy2WS7,2.9285714285714284,1.624116714414582
CrystalFlow-gen,formula_Rb2Ag2Pd3S5_relaxed.cif,0.94275105,-0.0733930578469099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Ag2Pd3S5_relaxed.cif,-0.7477002,Rb2Ag2Pd3S5,3.3333333333333335,1.0274023338281628
CrystalFlow-gen,formula_Rb7Mn3O6_relaxed.cif,0.9974619,-0.6522526697168407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb7Mn3O6_relaxed.cif,-1.4722857,Rb7Mn3O6,2.4375,1.0588171466310885
CrystalFlow-gen,formula_PrAgSnSb_relaxed.cif,-7.520616e-05,-0.0337601588486683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAgSnSb_relaxed.cif,-0.54802364,PrAgSnSb,12.0,0.0
CrystalFlow-gen,formula_Rb2LiAlCl6_relaxed.cif,0.9981519,-0.0577498476925017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiAlCl6_relaxed.cif,-2.2113812,Rb2LiAlCl6,4.2,4.354308211415448
CrystalFlow-gen,formula_Rb2LiEuCl6_relaxed.cif,0.007269107,-0.3044409198000799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiEuCl6_relaxed.cif,-2.358384,Rb2LiEuCl6,2.6,2.0591260281974
CrystalFlow-gen,formula_Rb3Cu4Te7_relaxed.cif,0.0033686198,-0.0567776805175091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3Cu4Te7_relaxed.cif,-0.556857,Rb3Cu4Te7,4.0,1.889822365046136
CrystalFlow-gen,formula_Rb3BiBr6_relaxed.cif,0.9978094,-1.2043604859145478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3BiBr6_relaxed.cif,-1.732737,Rb3BiBr6,3.0,2.449489742783178
CrystalFlow-gen,formula_RbCrBr3_relaxed.cif,0.9963697,-0.0735312903821193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbCrBr3_relaxed.cif,-1.3205749,RbCrBr3,2.7,1.7916472867168918
CrystalFlow-gen,formula_Rb3V6Se11_relaxed.cif,0.99630606,-0.0400529316968741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3V6Se11_relaxed.cif,-1.1171354,Rb3V6Se11,3.1,1.374772708486752
CrystalFlow-gen,formula_RbUGaTe5_relaxed.cif,0.00071689114,-0.2555849915683713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbUGaTe5_relaxed.cif,-1.0606409,RbUGaTe5,3.4375,1.9990231989649345
CrystalFlow-gen,formula_Rb4Tl3Se11_relaxed.cif,0.9973891,-0.2014167090236779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Tl3Se11_relaxed.cif,-0.7070999,Rb4Tl3Se11,2.388888888888889,1.253390463630942
CrystalFlow-gen,formula_RbLiZrF6_relaxed.cif,1.0013434,-0.6506961251315049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLiZrF6_relaxed.cif,-3.638957,RbLiZrF6,2.6666666666666665,2.4037008503093262
CrystalFlow-gen,formula_Rb2Cu3O4_relaxed.cif,0.21488452,-0.625594103553188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Cu3O4_relaxed.cif,-1.249753,Rb2Cu3O4,2.888888888888889,0.7370277311900889
CrystalFlow-gen,formula_RbNaSiO2F3_relaxed.cif,1.000204,-0.7065598320848494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNaSiO2F3_relaxed.cif,-2.8461366,RbNaSiO2F3,2.5,2.179449471770337
CrystalFlow-gen,formula_Rb3AgCl6_relaxed.cif,0.9986694,-0.4852156946274953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3AgCl6_relaxed.cif,-1.6489573,Rb3AgCl6,2.9,1.972308292331602
CrystalFlow-gen,formula_RbZnO6_relaxed.cif,0.80283713,-0.2177711736121986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbZnO6_relaxed.cif,-0.38636923,RbZnO6,1.5,1.0
CrystalFlow-gen,formula_RbAl2PdCl6_relaxed.cif,0.99748516,-0.9672438418437752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbAl2PdCl6_relaxed.cif,-1.850028,RbAl2PdCl6,2.3,1.345362404707371
CrystalFlow-gen,formula_RbNa2ScCl6_relaxed.cif,1.0004123,-0.0462935185117381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbNa2ScCl6_relaxed.cif,-2.3515909,RbNa2ScCl6,2.7,2.238302928559939
CrystalFlow-gen,formula_Rb2LuICl6_relaxed.cif,0.99964416,-0.310996532676475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LuICl6_relaxed.cif,-2.1693358,Rb2LuICl6,2.4,1.562049935181331
CrystalFlow-gen,formula_Rb3As3O8_relaxed.cif,0.99997175,-0.4884399948460137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3As3O8_relaxed.cif,-1.9315225,Rb3As3O8,2.357142857142857,1.444553458296906
CrystalFlow-gen,formula_RbYb(PbCl2)6_relaxed.cif,0.0020234883,-0.6272606308558235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbYb(PbCl2)6_relaxed.cif,-1.6982753,RbYb(PbCl2)6,2.6,1.4966629547095767
CrystalFlow-gen,formula_Rb2RuI6_relaxed.cif,0.996423,-4.2680340813698096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2RuI6_relaxed.cif,-0.96666956,Rb2RuI6,4.0,4.546060565661952
CrystalFlow-gen,formula_Rb2Sr3Sb4O11_relaxed.cif,0.9991373,-0.4866202307326828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Sr3Sb4O11_relaxed.cif,-2.2338297,Rb2Sr3Sb4O11,2.35,1.2757350822173072
CrystalFlow-gen,formula_Ru5F13_relaxed.cif,0.004094295,-0.4432981373344002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Ru5F13_relaxed.cif,-1.8322614,Ru5F13,2.8333333333333335,1.5723301886761007
CrystalFlow-gen,formula_Rb2SbF6_relaxed.cif,1.0011724,-0.8628266680044606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2SbF6_relaxed.cif,-2.9452274,Rb2SbF6,2.6666666666666665,2.3570226039551585
CrystalFlow-gen,formula_Rb2CuSbCl6_relaxed.cif,0.9999367,-0.1294240775960278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2CuSbCl6_relaxed.cif,-1.6487194,Rb2CuSbCl6,2.8,2.4000000000000004
CrystalFlow-gen,formula_RbPrTe4_relaxed.cif,0.99903977,-0.1067354586293709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbPrTe4_relaxed.cif,-1.1779041,RbPrTe4,2.8333333333333335,2.608745973749755
CrystalFlow-gen,formula_ReSb2O9_relaxed.cif,1.0004206,-0.3762027395583879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_ReSb2O9_relaxed.cif,-1.6821222,ReSb2O9,2.5,1.6072751268321592
CrystalFlow-gen,formula_Ru2Rh_relaxed.cif,-0.0009124577,-8.542213483262009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Ru2Rh_relaxed.cif,-0.004160762,Ru2Rh,12.0,0.0
CrystalFlow-gen,formula_RbLi2Dy2Cu4O7_relaxed.cif,0.99959254,-0.0902375157581379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbLi2Dy2Cu4O7_relaxed.cif,-2.0907717,RbLi2Dy2Cu4O7,2.5,1.0606601717798212
CrystalFlow-gen,formula_Re6Tc_relaxed.cif,-0.0016620383,-6.239347999618695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Re6Tc_relaxed.cif,0.0034005046,Re6Tc,8.571428571428571,1.3997084244475306
CrystalFlow-gen,formula_PrDyTlGa(Co3As)2_relaxed.cif,-0.00040312484,-0.3830683653782756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrDyTlGa(Co3As)2_relaxed.cif,-0.33711997,PrDyTlGa(Co3As)2,4.916666666666667,1.7539637649874324
CrystalFlow-gen,formula_PrTmZn2_relaxed.cif,-0.0013119839,-4.234958600939704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTmZn2_relaxed.cif,-0.32305324,PrTmZn2,8.0,0.0
CrystalFlow-gen,formula_PrAl7_relaxed.cif,0.00037274882,-0.6382370998824218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrAl7_relaxed.cif,-0.24594045,PrAl7,7.5,1.3228756555322954
CrystalFlow-gen,formula_Rb5(NbTe4)3_relaxed.cif,0.9998207,-0.0531407524572272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb5(NbTe4)3_relaxed.cif,-0.8669902,Rb5(NbTe4)3,3.7,1.9773719933285188
CrystalFlow-gen,formula_RbBaF3_relaxed.cif,1.0004474,-0.1514448411012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbBaF3_relaxed.cif,-3.6389308,RbBaF3,3.6,1.4966629547095767
CrystalFlow-gen,formula_RbBaEr2SbTe4Se3_relaxed.cif,0.9990423,-0.3100778835109661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbBaEr2SbTe4Se3_relaxed.cif,-1.4658165,RbBaEr2SbTe4Se3,3.25,1.3616778865306827
CrystalFlow-gen,formula_PrGaCo_relaxed.cif,-0.0006509572,-7.269521522125533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGaCo_relaxed.cif,-0.40216017,PrGaCo,5.333333333333333,3.299831645537222
CrystalFlow-gen,formula_RhSe3_relaxed.cif,0.0001523383,-0.0574984985883608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RhSe3_relaxed.cif,-0.6595266,RhSe3,3.6666666666666665,1.247219128924647
CrystalFlow-gen,formula_Rb2Li3W2O8F_relaxed.cif,0.99922395,-0.6379368495924832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2Li3W2O8F_relaxed.cif,-2.3670688,Rb2Li3W2O8F,2.875,1.3169567191065923
CrystalFlow-gen,formula_PrGa3Hg4_relaxed.cif,-0.0016850196,-0.1855207841198231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrGa3Hg4_relaxed.cif,-0.25970072,PrGa3Hg4,5.125,1.4523687548277813
CrystalFlow-gen,formula_Ru_relaxed.cif,-0.0020862892,-6.410442289690991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Ru_relaxed.cif,0.005092174,Ru,12.0,0.0
CrystalFlow-gen,formula_PrMg3_relaxed.cif,2.328679e-05,-1.159988243708739e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrMg3_relaxed.cif,-0.09358547,PrMg3,8.0,0.0
CrystalFlow-gen,formula_RbY(MoO4)2_relaxed.cif,1.000264,-0.3695304301218519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbY(MoO4)2_relaxed.cif,-2.5417316,RbY(MoO4)2,2.3333333333333335,1.9720265943665387
CrystalFlow-gen,formula_PrEuHoTm_relaxed.cif,0.00021664053,-4.35815535271336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrEuHoTm_relaxed.cif,0.0246789,PrEuHoTm,12.0,0.0
CrystalFlow-gen,formula_Rb7SbS2_relaxed.cif,0.9970157,-0.2274140716762115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb7SbS2_relaxed.cif,-0.93399656,Rb7SbS2,3.4,2.1540659228538015
CrystalFlow-gen,formula_Rb4ErCl5_relaxed.cif,0.55934155,-1.4848750808819555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4ErCl5_relaxed.cif,-2.3735828,Rb4ErCl5,3.8,1.5362291495737217
CrystalFlow-gen,formula_Pt_relaxed.cif,-0.0012858473,-0.010006508859186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pt_relaxed.cif,-0.018544793,Pt,12.0,0.0
CrystalFlow-gen,formula_Rb5Te2_relaxed.cif,0.9973582,-0.6139676749665784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb5Te2_relaxed.cif,-0.95927835,Rb5Te2,4.142857142857143,1.456862718169367
CrystalFlow-gen,formula_RbH4NClF2_relaxed.cif,1.0010434,-0.633195804281084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_RbH4NClF2_relaxed.cif,-1.4664463,RbH4NClF2,1.5,1.0137937550497031
CrystalFlow-gen,formula_Rb3PdPtNCl3F_relaxed.cif,0.9924817,-0.0532743708129873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb3PdPtNCl3F_relaxed.cif,-1.5258995,Rb3PdPtNCl3F,1.8,1.469693845669907
CrystalFlow-gen,formula_PrTmB8_relaxed.cif,-0.0010326765,-0.1057704782236177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrTmB8_relaxed.cif,-0.5496158,PrTmB8,5.3,3.1320919526731648
CrystalFlow-gen,formula_Rb4Ag3S3Cl2_relaxed.cif,0.9989412,-0.0212540598290572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb4Ag3S3Cl2_relaxed.cif,-1.2414244,Rb4Ag3S3Cl2,2.6666666666666665,1.4337208778404378
CrystalFlow-gen,formula_PrP13Os4_relaxed.cif,0.9990947,-0.0133795110582608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrP13Os4_relaxed.cif,-0.51398253,PrP13Os4,3.6666666666666665,1.4142135623730951
CrystalFlow-gen,formula_PrSmZrTiO6_relaxed.cif,0.8468667,-2.8383346602052923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrSmZrTiO6_relaxed.cif,-3.601387,PrSmZrTiO6,3.4,1.9595917942265424
CrystalFlow-gen,formula_Rb2CoIrF6_relaxed.cif,-0.011696961,-1.1015740200624873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2CoIrF6_relaxed.cif,-2.2862806,Rb2CoIrF6,3.2,2.5219040425836985
CrystalFlow-gen,formula_Rb2LiSbO5_relaxed.cif,0.998564,-0.1557411558865884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiSbO5_relaxed.cif,-1.7357463,Rb2LiSbO5,3.4444444444444446,1.892154040658489
CrystalFlow-gen,formula_Rb2LiTmAsO8_relaxed.cif,1.0007036,-0.0972719495606689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiTmAsO8_relaxed.cif,-1.9806234,Rb2LiTmAsO8,2.3846153846153846,1.5461347109416754
CrystalFlow-gen,formula_Rb2EuAlCl6_relaxed.cif,1.0000498,-1.218689444348079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2EuAlCl6_relaxed.cif,-2.377667,Rb2EuAlCl6,2.4,2.009975124224178
CrystalFlow-gen,formula_Rb6Fe3O8_relaxed.cif,0.99818504,-0.2511956700012467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb6Fe3O8_relaxed.cif,-1.5998795,Rb6Fe3O8,2.588235294117647,1.3310245292923248
CrystalFlow-gen,formula_Pt3Se4_relaxed.cif,0.9982979,-0.012547574581687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Pt3Se4_relaxed.cif,-0.5807923,Pt3Se4,3.5,0.9063269671749657
CrystalFlow-gen,formula_Rb2LiPO4_relaxed.cif,1.001137,-1.3711568200023825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Rb2LiPO4_relaxed.cif,-2.6373377,Rb2LiPO4,2.75,1.7853571071357126
CrystalFlow-gen,formula_Re3N2(OF2)4_relaxed.cif,0.99832094,-0.4880443707382901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_Re3N2(OF2)4_relaxed.cif,-1.9468689,Re3N2(OF2)4,1.3529411764705883,0.6809315825170721
CrystalFlow-gen,formula_PrU2Al4Si3_relaxed.cif,0.0009363815,-0.0104085628081206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFlow-gen/relaxed/gpu2_part2/formula_PrU2Al4Si3_relaxed.cif,-0.362302,PrU2Al4Si3,5.0,3.5777087639996634
CrystalFormer-alex20,formula_PWO2_gen_output0_spg_19_19_struct_000100_spg19_relaxed.cif,0.99782336,-0.0647428825565262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PWO2_gen_output0_spg_19_19_struct_000100_spg19_relaxed.cif,-0.9720824,PWO2_gen_output0_spg_19_19_struct_000100_spg19,1.5,0.5
CrystalFormer-alex20,formula_NpMnO4_gen_output0_spg_97_97_struct_000034_spg97_relaxed.cif,-0.0003889501,-6.530830895145094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpMnO4_gen_output0_spg_97_97_struct_000034_spg97_relaxed.cif,-2.3322911,NpMnO4_gen_output0_spg_97_97_struct_000034_spg97,2.6666666666666665,2.6246692913372702
CrystalFormer-alex20,formula_NpAl5Rh6_gen_output4_spg_65_65_struct_000001_spg65_relaxed.cif,-0.00059741735,-2.229590414429451e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAl5Rh6_gen_output4_spg_65_65_struct_000001_spg65_relaxed.cif,-0.9110155,NpAl5Rh6_gen_output4_spg_65_65_struct_000001_spg65,8.333333333333334,0.7453559924999299
CrystalFormer-alex20,formula_Pa2BeFe2Co_gen_output0_spg_25_25_struct_000082_spg25_relaxed.cif,3.5472214e-05,-2.961145925772446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2BeFe2Co_gen_output0_spg_25_25_struct_000082_spg25_relaxed.cif,-0.28461063,Pa2BeFe2Co_gen_output0_spg_25_25_struct_000082_spg25,2.3333333333333335,0.7453559924999298
CrystalFormer-alex20,formula_PaAl4Ir_gen_output0_spg_51_51_struct_000023_spg51_relaxed.cif,0.0008893162,-0.4906471402660067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaAl4Ir_gen_output0_spg_51_51_struct_000023_spg51_relaxed.cif,-0.6572327,PaAl4Ir_gen_output0_spg_51_51_struct_000023_spg51,5.166666666666667,2.034425935955617
CrystalFormer-alex20,formula_NpPb2_gen_output0_spg_150_150_struct_000019_spg150_relaxed.cif,0.00015870109,-0.5102303856321768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPb2_gen_output0_spg_150_150_struct_000019_spg150_relaxed.cif,0.1488932,NpPb2_gen_output0_spg_150_150_struct_000019_spg150,10.0,1.4142135623730951
CrystalFormer-alex20,formula_NpBi3PdRh3_gen_output1_spg_31_31_struct_000045_spg31_relaxed.cif,-0.0001443848,-1.0043975241672694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpBi3PdRh3_gen_output1_spg_31_31_struct_000045_spg31_relaxed.cif,-0.28164044,NpBi3PdRh3_gen_output1_spg_31_31_struct_000045_spg31,5.5,2.179449471770337
CrystalFormer-alex20,formula_NpPdPb_gen_output0_spg_186_186_struct_000129_spg186_relaxed.cif,0.00025062636,-7.152243903352399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPdPb_gen_output0_spg_186_186_struct_000129_spg186_relaxed.cif,0.0050629675,NpPdPb_gen_output0_spg_186_186_struct_000129_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_NdCuCl4_gen_output0_spg_141_141_struct_000128_spg141_relaxed.cif,0.99984944,-0.952060537140792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdCuCl4_gen_output0_spg_141_141_struct_000128_spg141_relaxed.cif,-2.04914,NdCuCl4_gen_output0_spg_141_141_struct_000128_spg141,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Pa4MoOs2_gen_output0_spg_122_122_struct_000297_spg122_relaxed.cif,0.00076311827,-0.5697994947941848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4MoOs2_gen_output0_spg_122_122_struct_000297_spg122_relaxed.cif,-0.18320964,Pa4MoOs2_gen_output0_spg_122_122_struct_000297_spg122,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Np3Bi4Rh3_gen_output0_spg_220_220_struct_000047_spg220_relaxed.cif,-0.0017414913,-0.1915453998998491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3Bi4Rh3_gen_output0_spg_220_220_struct_000047_spg220_relaxed.cif,-0.23408744,Np3Bi4Rh3_gen_output0_spg_220_220_struct_000047_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_NpAl2O4_gen_output0_spg_141_141_struct_000082_spg141_relaxed.cif,0.9985354,-0.8727852450445183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAl2O4_gen_output0_spg_141_141_struct_000082_spg141_relaxed.cif,-3.1091266,NpAl2O4_gen_output0_spg_141_141_struct_000082_spg141,4.0,1.3093073414159542
CrystalFormer-alex20,formula_NpSiRh_gen_output0_spg_198_198_struct_000151_spg198_relaxed.cif,0.0011041984,-0.7584696314422025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpSiRh_gen_output0_spg_198_198_struct_000151_spg198_relaxed.cif,-0.07171321,NpSiRh_gen_output0_spg_198_198_struct_000151_spg198,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_NdSm2TmTl2_gen_output0_spg_26_26_struct_000011_spg26_relaxed.cif,-0.00048757344,-5.1340192263981454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdSm2TmTl2_gen_output0_spg_26_26_struct_000011_spg26_relaxed.cif,-0.27345833,NdSm2TmTl2_gen_output0_spg_26_26_struct_000011_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_NpH4Rh3_gen_output0_spg_43_43_struct_000044_spg43_relaxed.cif,-0.0015441887,-1.5647361288614372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpH4Rh3_gen_output0_spg_43_43_struct_000044_spg43_relaxed.cif,-0.36225802,NpH4Rh3_gen_output0_spg_43_43_struct_000044_spg43,3.25,1.1989578808281798
CrystalFormer-alex20,formula_NpTlNiS3_gen_output0_spg_11_11_struct_000017_spg11_relaxed.cif,0.0019691214,-1.0965296813040621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTlNiS3_gen_output0_spg_11_11_struct_000017_spg11_relaxed.cif,-1.1113361,NpTlNiS3_gen_output0_spg_11_11_struct_000017_spg11,4.166666666666667,2.266911751455907
CrystalFormer-alex20,formula_Np(PaSe2)3_gen_output4_spg_11_11_struct_000000_spg11_relaxed.cif,-0.0005260855,5.6558115838475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(PaSe2)3_gen_output4_spg_11_11_struct_000000_spg11_relaxed.cif,-1.6612695,Np(PaSe2)3_gen_output4_spg_11_11_struct_000000_spg11,5.4,1.2806248474865698
CrystalFormer-alex20,formula_PaFeBC_gen_output0_spg_129_129_struct_000104_spg129_relaxed.cif,-0.00034504756,-0.7955600310846206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeBC_gen_output0_spg_129_129_struct_000104_spg129_relaxed.cif,-0.52149904,PaFeBC_gen_output0_spg_129_129_struct_000104_spg129,2.75,1.7853571071357126
CrystalFormer-alex20,formula_Pa2ZnSi4Rh3_gen_output0_spg_115_115_struct_000209_spg115_relaxed.cif,0.00080741197,-0.0640907326389601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2ZnSi4Rh3_gen_output0_spg_115_115_struct_000209_spg115_relaxed.cif,-0.8023658,Pa2ZnSi4Rh3_gen_output0_spg_115_115_struct_000209_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_NpNiP_gen_output2_spg_187_187_struct_000069_spg187_relaxed.cif,-0.0009547919,-2.1568968380013027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpNiP_gen_output2_spg_187_187_struct_000069_spg187_relaxed.cif,-0.73048556,NpNiP_gen_output2_spg_187_187_struct_000069_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_NiH2C_gen_output0_spg_33_33_struct_000028_spg33_relaxed.cif,0.9958366,-0.7244794189663177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiH2C_gen_output0_spg_33_33_struct_000028_spg33_relaxed.cif,-0.18274984,NiH2C_gen_output0_spg_33_33_struct_000028_spg33,1.75,0.82915619758885
CrystalFormer-alex20,formula_Np3Ni3Sb4_gen_output1_spg_220_220_struct_000022_spg220_relaxed.cif,0.0013627112,-6.116518546135672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3Ni3Sb4_gen_output1_spg_220_220_struct_000022_spg220_relaxed.cif,-0.45142838,Np3Ni3Sb4_gen_output1_spg_220_220_struct_000022_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Pa2TlSe4_gen_output1_spg_227_227_struct_000036_spg227_relaxed.cif,0.0016507581,-0.0774457696840629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2TlSe4_gen_output1_spg_227_227_struct_000036_spg227_relaxed.cif,-1.464429,Pa2TlSe4_gen_output1_spg_227_227_struct_000036_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_NdZnIr_gen_output15_spg_194_194_struct_000086_spg194_relaxed.cif,-0.0005065724,-2.1182866208386466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdZnIr_gen_output15_spg_194_194_struct_000086_spg194_relaxed.cif,-0.33809072,NdZnIr_gen_output15_spg_194_194_struct_000086_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_Pa3TiP4_gen_output0_spg_13_13_struct_000026_spg13_relaxed.cif,-0.00078255683,-1.121952666267665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa3TiP4_gen_output0_spg_13_13_struct_000026_spg13_relaxed.cif,-1.264563,Pa3TiP4_gen_output0_spg_13_13_struct_000026_spg13,6.0,0.0
CrystalFormer-alex20,formula_NpPbO4_gen_output0_spg_20_20_struct_000034_spg20_relaxed.cif,0.99730814,-2.6103424710852123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPbO4_gen_output0_spg_20_20_struct_000034_spg20_relaxed.cif,-2.6948917,NpPbO4_gen_output0_spg_20_20_struct_000034_spg20,2.3333333333333335,1.1055415967851334
CrystalFormer-alex20,formula_P4Rh2W_gen_output0_spg_84_84_struct_000018_spg84_relaxed.cif,-0.0011703186,-5.380297919728406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_P4Rh2W_gen_output0_spg_84_84_struct_000018_spg84_relaxed.cif,-0.5168255,P4Rh2W_gen_output0_spg_84_84_struct_000018_spg84,2.857142857142857,0.3499271061118826
CrystalFormer-alex20,formula_Np3(SiRh)4_gen_output0_spg_217_217_struct_000016_spg217_relaxed.cif,0.0008386485,-0.9066114057883214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3(SiRh)4_gen_output0_spg_217_217_struct_000016_spg217_relaxed.cif,-0.6418328,Np3(SiRh)4_gen_output0_spg_217_217_struct_000016_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_Np2(PaGe)3_gen_output3_spg_193_193_struct_000040_spg193_relaxed.cif,0.0008677915,-0.9494072453603372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2(PaGe)3_gen_output3_spg_193_193_struct_000040_spg193_relaxed.cif,-0.32852316,Np2(PaGe)3_gen_output3_spg_193_193_struct_000040_spg193,6.5,1.9364916731037085
CrystalFormer-alex20,formula_Pa2FeRh5_gen_output0_spg_55_55_struct_000029_spg55_relaxed.cif,-0.0019446053,-8.96185334505215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2FeRh5_gen_output0_spg_55_55_struct_000029_spg55_relaxed.cif,-0.78971815,Pa2FeRh5_gen_output0_spg_55_55_struct_000029_spg55,12.0,0.0
CrystalFormer-alex20,formula_Np5Ge4_gen_output0_spg_64_64_struct_000061_spg64_relaxed.cif,0.0003952384,-1.0366157219058862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np5Ge4_gen_output0_spg_64_64_struct_000061_spg64_relaxed.cif,-0.050249815,Np5Ge4_gen_output0_spg_64_64_struct_000061_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Nd5TlPd2_gen_output0_spg_140_140_struct_000000_spg140_relaxed.cif,0.00013308227,-0.3859327832561595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5TlPd2_gen_output0_spg_140_140_struct_000000_spg140_relaxed.cif,-0.5242701,Nd5TlPd2_gen_output0_spg_140_140_struct_000000_spg140,6.5,2.23606797749979
CrystalFormer-alex20,formula_NiPb2_gen_output0_spg_205_205_struct_000012_spg205_relaxed.cif,-0.0004757829,-0.4674985259063924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiPb2_gen_output0_spg_205_205_struct_000012_spg205_relaxed.cif,0.11445922,NiPb2_gen_output0_spg_205_205_struct_000012_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_NpPRh_gen_output1_spg_187_187_struct_000041_spg187_relaxed.cif,-0.00035444647,-1.2219768176488548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPRh_gen_output1_spg_187_187_struct_000041_spg187_relaxed.cif,-0.7846384,NpPRh_gen_output1_spg_187_187_struct_000041_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Np(BRh)4_gen_output0_spg_137_137_struct_000036_spg137_relaxed.cif,0.00040436164,-1.2474867789887856e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(BRh)4_gen_output0_spg_137_137_struct_000036_spg137_relaxed.cif,-0.45581236,Np(BRh)4_gen_output0_spg_137_137_struct_000036_spg137,5.333333333333333,6.863753427324667
CrystalFormer-alex20,formula_Pa2Si4RuPt3_gen_output0_spg_115_115_struct_000226_spg115_relaxed.cif,0.0004204102,-1.289766706672487e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Si4RuPt3_gen_output0_spg_115_115_struct_000226_spg115_relaxed.cif,-0.90161777,Pa2Si4RuPt3_gen_output0_spg_115_115_struct_000226_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Nd8P3AuSe4_gen_output2_spg_166_166_struct_000020_spg166_relaxed.cif,-9.74983e-05,-8.229051599268347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd8P3AuSe4_gen_output2_spg_166_166_struct_000020_spg166_relaxed.cif,-1.8031656,Nd8P3AuSe4_gen_output2_spg_166_166_struct_000020_spg166,6.0,0.0
CrystalFormer-alex20,formula_NdY4Tm2Tl_gen_output0_spg_31_31_struct_000019_spg31_relaxed.cif,0.00021735951,-0.5175750411773165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdY4Tm2Tl_gen_output0_spg_31_31_struct_000019_spg31_relaxed.cif,-0.08336768,NdY4Tm2Tl_gen_output0_spg_31_31_struct_000019_spg31,10.375,1.3169567191065923
CrystalFormer-alex20,formula_NdScSb2_gen_output0_spg_65_65_struct_000055_spg65_relaxed.cif,-0.001484409,-1.1317168038582557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdScSb2_gen_output0_spg_65_65_struct_000055_spg65_relaxed.cif,-1.150763,NdScSb2_gen_output0_spg_65_65_struct_000055_spg65,6.0,0.0
CrystalFormer-alex20,formula_NpPd2Pb_gen_output0_spg_11_11_struct_000185_spg11_relaxed.cif,0.0005872883,-8.560032165141114e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPd2Pb_gen_output0_spg_11_11_struct_000185_spg11_relaxed.cif,-0.100740805,NpPd2Pb_gen_output0_spg_11_11_struct_000185_spg11,6.5,1.118033988749895
CrystalFormer-alex20,formula_Np(AuO2)2_gen_output0_spg_88_88_struct_000025_spg88_relaxed.cif,0.9968121,-3.620373773536637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(AuO2)2_gen_output0_spg_88_88_struct_000025_spg88_relaxed.cif,-1.8270317,Np(AuO2)2_gen_output0_spg_88_88_struct_000025_spg88,2.2857142857142856,0.6998542122237652
CrystalFormer-alex20,formula_Np2Pa2Se7_gen_output0_spg_44_44_struct_000010_spg44_relaxed.cif,-0.0001751408,-0.4199273527143974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Pa2Se7_gen_output0_spg_44_44_struct_000010_spg44_relaxed.cif,-1.6835734,Np2Pa2Se7_gen_output0_spg_44_44_struct_000010_spg44,5.2727272727272725,1.6006197146962735
CrystalFormer-alex20,formula_NdZnSi_gen_output0_spg_198_198_struct_000124_spg198_relaxed.cif,-0.0014896281,-0.2098532543027252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdZnSi_gen_output0_spg_198_198_struct_000124_spg198_relaxed.cif,-0.6132803,NdZnSi_gen_output0_spg_198_198_struct_000124_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_NpAl5Ni2_gen_output0_spg_71_71_struct_000059_spg71_relaxed.cif,0.00032338127,-8.755556559021514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAl5Ni2_gen_output0_spg_71_71_struct_000059_spg71_relaxed.cif,-0.42981368,NpAl5Ni2_gen_output0_spg_71_71_struct_000059_spg71,5.0,3.2015621187164243
CrystalFormer-alex20,formula_NpCr3(BO3)4_gen_output0_spg_155_155_struct_000039_spg155_relaxed.cif,0.9992176,-4.398987042109374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpCr3(BO3)4_gen_output0_spg_155_155_struct_000039_spg155_relaxed.cif,-2.7369998,NpCr3(BO3)4_gen_output0_spg_155_155_struct_000039_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_NpPaAl_gen_output17_spg_62_62_struct_000055_spg62_relaxed.cif,0.0006615035,-0.7889451269585007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPaAl_gen_output17_spg_62_62_struct_000055_spg62_relaxed.cif,-0.11949319,NpPaAl_gen_output17_spg_62_62_struct_000055_spg62,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_PaMn2FeH2_gen_output1_spg_59_59_struct_000051_spg59_relaxed.cif,-0.00065600127,-0.7793799985506468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaMn2FeH2_gen_output1_spg_59_59_struct_000051_spg59_relaxed.cif,-0.23009355,PaMn2FeH2_gen_output1_spg_59_59_struct_000051_spg59,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_NpF4_gen_output0_spg_88_88_struct_000066_spg88_relaxed.cif,1.0013845,-0.0776401019475854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpF4_gen_output0_spg_88_88_struct_000066_spg88_relaxed.cif,-3.807887,NpF4_gen_output0_spg_88_88_struct_000066_spg88,3.2,2.4
CrystalFormer-alex20,formula_Np(TlCd)3_gen_output0_spg_176_176_struct_000047_spg176_relaxed.cif,-0.0012165941,-8.443749055502823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(TlCd)3_gen_output0_spg_176_176_struct_000047_spg176_relaxed.cif,0.007956117,Np(TlCd)3_gen_output0_spg_176_176_struct_000047_spg176,11.142857142857142,0.34992710611188255
CrystalFormer-alex20,formula_P2Ru_gen_output0_spg_58_58_struct_000031_spg58_relaxed.cif,0.99568903,1.1513910344960478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_P2Ru_gen_output0_spg_58_58_struct_000031_spg58_relaxed.cif,-0.6067101,P2Ru_gen_output0_spg_58_58_struct_000031_spg58,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Nd6SbO12_gen_output4_spg_148_148_struct_000007_spg148_relaxed.cif,0.99917054,-3.51776373346944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd6SbO12_gen_output4_spg_148_148_struct_000007_spg148_relaxed.cif,-3.4559045,Nd6SbO12_gen_output4_spg_148_148_struct_000007_spg148,3.789473684210526,2.0667530437970383
CrystalFormer-alex20,formula_NpTcGe2Rh_gen_output0_spg_119_119_struct_000126_spg119_relaxed.cif,0.0009954795,-0.3819504125775009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTcGe2Rh_gen_output0_spg_119_119_struct_000126_spg119_relaxed.cif,-0.38661742,NpTcGe2Rh_gen_output0_spg_119_119_struct_000126_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_NdCoTcPO6_gen_output0_spg_7_7_struct_000022_spg7_relaxed.cif,1.0012279,-0.7600179427743895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdCoTcPO6_gen_output0_spg_7_7_struct_000022_spg7_relaxed.cif,-2.3949063,NdCoTcPO6_gen_output0_spg_7_7_struct_000022_spg7,2.3,1.1874342087037917
CrystalFormer-alex20,formula_NdErMgHg_gen_output0_spg_99_99_struct_000001_spg99_relaxed.cif,-0.00057228655,-0.0039899341997497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdErMgHg_gen_output0_spg_99_99_struct_000001_spg99_relaxed.cif,-0.30267113,NdErMgHg_gen_output0_spg_99_99_struct_000001_spg99,8.25,0.4330127018922193
CrystalFormer-alex20,formula_Np(SiPd2)2_gen_output0_spg_136_136_struct_000166_spg136_relaxed.cif,0.0010556206,-1.876048965710889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(SiPd2)2_gen_output0_spg_136_136_struct_000166_spg136_relaxed.cif,-0.60426396,Np(SiPd2)2_gen_output0_spg_136_136_struct_000166_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_NdCrAs3_gen_output0_spg_57_57_struct_000019_spg57_relaxed.cif,-0.0016907007,-5.6056641852989374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdCrAs3_gen_output0_spg_57_57_struct_000019_spg57_relaxed.cif,-0.709407,NdCrAs3_gen_output0_spg_57_57_struct_000019_spg57,5.0,2.3664319132398464
CrystalFormer-alex20,formula_Pa(FeAs3)4_gen_output0_spg_204_204_struct_000089_spg204_relaxed.cif,0.0011725388,-1.0152149992034012e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(FeAs3)4_gen_output0_spg_204_204_struct_000089_spg204_relaxed.cif,-0.36520672,Pa(FeAs3)4_gen_output0_spg_204_204_struct_000089_spg204,4.235294117647059,2.3143900674007063
CrystalFormer-alex20,formula_NpGe2PdRh_gen_output0_spg_119_119_struct_000272_spg119_relaxed.cif,0.0008529201,-1.2096829853561996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpGe2PdRh_gen_output0_spg_119_119_struct_000272_spg119_relaxed.cif,-0.49192706,NpGe2PdRh_gen_output0_spg_119_119_struct_000272_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pa5(FeC)2_gen_output0_spg_64_64_struct_000085_spg64_relaxed.cif,0.0010461584,-2.273368619814892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa5(FeC)2_gen_output0_spg_64_64_struct_000085_spg64_relaxed.cif,-0.20270222,Pa5(FeC)2_gen_output0_spg_64_64_struct_000085_spg64,5.777777777777778,3.5520816362546173
CrystalFormer-alex20,formula_Np4TlSn12_gen_output0_spg_229_229_struct_000086_spg229_relaxed.cif,0.00015395507,-1.858784628104104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np4TlSn12_gen_output0_spg_229_229_struct_000086_spg229_relaxed.cif,0.012667641,Np4TlSn12_gen_output0_spg_229_229_struct_000086_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_NdTh2Ir_gen_output17_spg_62_62_struct_000008_spg62_relaxed.cif,0.00030772388,-6.650973080327135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdTh2Ir_gen_output17_spg_62_62_struct_000008_spg62_relaxed.cif,-0.5508574,NdTh2Ir_gen_output17_spg_62_62_struct_000008_spg62,2.75,1.299038105676658
CrystalFormer-alex20,formula_NpH9Rh_gen_output0_spg_182_182_struct_000009_spg182_relaxed.cif,-0.0010108724,-18.0577192445182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpH9Rh_gen_output0_spg_182_182_struct_000009_spg182_relaxed.cif,-0.25930732,NpH9Rh_gen_output0_spg_182_182_struct_000009_spg182,2.1818181818181817,1.8497263590341644
CrystalFormer-alex20,formula_NpCd3Pd8_gen_output1_spg_156_156_struct_000017_spg156_relaxed.cif,0.00043892115,-1.677618262038326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpCd3Pd8_gen_output1_spg_156_156_struct_000017_spg156_relaxed.cif,-0.37572086,NpCd3Pd8_gen_output1_spg_156_156_struct_000017_spg156,8.916666666666666,4.172495922373348
CrystalFormer-alex20,formula_Pa4AlH_gen_output0_spg_180_180_struct_000033_spg180_relaxed.cif,0.00042881444,-29.476517162763585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4AlH_gen_output0_spg_180_180_struct_000033_spg180_relaxed.cif,-0.018677399,Pa4AlH_gen_output0_spg_180_180_struct_000033_spg180,3.3333333333333335,2.0548046676563256
CrystalFormer-alex20,formula_NiRh7_gen_output0_spg_200_200_struct_000108_spg200_relaxed.cif,-0.0020431653,-2.154789355656987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiRh7_gen_output0_spg_200_200_struct_000108_spg200_relaxed.cif,0.15403846,NiRh7_gen_output0_spg_200_200_struct_000108_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Pa3Sb4Pd3_gen_output0_spg_220_220_struct_000015_spg220_relaxed.cif,0.0011989549,-1.7208263954767873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa3Sb4Pd3_gen_output0_spg_220_220_struct_000015_spg220_relaxed.cif,-0.77364147,Pa3Sb4Pd3_gen_output0_spg_220_220_struct_000015_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_PO3_gen_output1_spg_4_4_struct_000018_spg4_relaxed.cif,0.9991306,-2.027657301037176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PO3_gen_output1_spg_4_4_struct_000018_spg4_relaxed.cif,-1.0893301,PO3_gen_output1_spg_4_4_struct_000018_spg4,1.75,0.82915619758885
CrystalFormer-alex20,formula_Np2Al3Cu4_gen_output0_spg_64_64_struct_000042_spg64_relaxed.cif,0.00063565373,-1.3921989325687414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Al3Cu4_gen_output0_spg_64_64_struct_000042_spg64_relaxed.cif,-0.130571,Np2Al3Cu4_gen_output0_spg_64_64_struct_000042_spg64,7.333333333333333,3.1269438398822857
CrystalFormer-alex20,formula_Np(CoB)4_gen_output0_spg_137_137_struct_000000_spg137_relaxed.cif,-0.0005004406,-5.6560650975389673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(CoB)4_gen_output0_spg_137_137_struct_000000_spg137_relaxed.cif,-0.43229818,Np(CoB)4_gen_output0_spg_137_137_struct_000000_spg137,5.333333333333333,6.863753427324667
CrystalFormer-alex20,formula_Np2S3_gen_output0_spg_167_167_struct_000109_spg167_relaxed.cif,0.998443,-2.351920360000821e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2S3_gen_output0_spg_167_167_struct_000109_spg167_relaxed.cif,-1.7148967,Np2S3_gen_output0_spg_167_167_struct_000109_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_NdScCdIn_gen_output0_spg_99_99_struct_000073_spg99_relaxed.cif,-0.0010103025,-5.018257867111048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdScCdIn_gen_output0_spg_99_99_struct_000073_spg99_relaxed.cif,-0.38940668,NdScCdIn_gen_output0_spg_99_99_struct_000073_spg99,9.25,1.6393596310755
CrystalFormer-alex20,formula_NpS2_gen_output0_spg_60_60_struct_000011_spg60_relaxed.cif,0.99921024,-0.316544718741473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpS2_gen_output0_spg_60_60_struct_000011_spg60_relaxed.cif,-1.57695,NpS2_gen_output0_spg_60_60_struct_000011_spg60,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Np4As6Ir7_gen_output0_spg_229_229_struct_000077_spg229_relaxed.cif,0.00195783,-0.821658837293516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np4As6Ir7_gen_output0_spg_229_229_struct_000077_spg229_relaxed.cif,-0.64906883,Np4As6Ir7_gen_output0_spg_229_229_struct_000077_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_Pa4SnSe3_gen_output7_spg_221_221_struct_000071_spg221_relaxed.cif,-0.00016483292,-0.4427137650824485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4SnSe3_gen_output7_spg_221_221_struct_000071_spg221_relaxed.cif,-1.0835122,Pa4SnSe3_gen_output7_spg_221_221_struct_000071_spg221,6.0,0.0
CrystalFormer-alex20,formula_Pa2Fe3Ge5_gen_output0_spg_72_72_struct_000016_spg72_relaxed.cif,-0.00027726218,-8.04733636622435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Fe3Ge5_gen_output0_spg_72_72_struct_000016_spg72_relaxed.cif,-0.40412903,Pa2Fe3Ge5_gen_output0_spg_72_72_struct_000016_spg72,5.2,2.6
CrystalFormer-alex20,formula_OsF8_gen_output0_spg_205_205_struct_000041_spg205_relaxed.cif,0.9926013,-2.627035283592837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_OsF8_gen_output0_spg_205_205_struct_000041_spg205_relaxed.cif,-1.6910504,OsF8_gen_output0_spg_205_205_struct_000041_spg205,2.0,1.632993161855452
CrystalFormer-alex20,formula_PaAsRhO_gen_output1_spg_129_129_struct_000034_spg129_relaxed.cif,-0.0009576604,7.503112747799422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaAsRhO_gen_output1_spg_129_129_struct_000034_spg129_relaxed.cif,-2.0319571,PaAsRhO_gen_output1_spg_129_129_struct_000034_spg129,4.0,0.0
CrystalFormer-alex20,formula_Pa2Fe3Si4_gen_output0_spg_64_64_struct_000023_spg64_relaxed.cif,0.00089495257,-2.7692035123224112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Fe3Si4_gen_output0_spg_64_64_struct_000023_spg64_relaxed.cif,-0.59224904,Pa2Fe3Si4_gen_output0_spg_64_64_struct_000023_spg64,5.111111111111111,1.3698697784375502
CrystalFormer-alex20,formula_NdDy2TmSe4_gen_output1_spg_10_10_struct_000015_spg10_relaxed.cif,-0.0011087507,-1.0156920388253483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdDy2TmSe4_gen_output1_spg_10_10_struct_000015_spg10_relaxed.cif,-1.985897,NdDy2TmSe4_gen_output1_spg_10_10_struct_000015_spg10,6.0,0.0
CrystalFormer-alex20,formula_NpMnB_gen_output0_spg_70_70_struct_000059_spg70_relaxed.cif,-0.0007656589,-6.610348503974311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpMnB_gen_output0_spg_70_70_struct_000059_spg70_relaxed.cif,-0.28885874,NpMnB_gen_output0_spg_70_70_struct_000059_spg70,3.6666666666666665,0.4714045207910317
CrystalFormer-alex20,formula_Np2ZnIn3_gen_output0_spg_25_25_struct_000052_spg25_relaxed.cif,-0.00032804534,-1.0904998395997545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2ZnIn3_gen_output0_spg_25_25_struct_000052_spg25_relaxed.cif,0.03131123,Np2ZnIn3_gen_output0_spg_25_25_struct_000052_spg25,6.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_NpTlH2_gen_output0_spg_186_186_struct_000098_spg186_relaxed.cif,-0.0013772845,-3.61220274468581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTlH2_gen_output0_spg_186_186_struct_000098_spg186_relaxed.cif,-0.21338445,NpTlH2_gen_output0_spg_186_186_struct_000098_spg186,3.75,1.7853571071357126
CrystalFormer-alex20,formula_Np(PdRh)3_gen_output0_spg_176_176_struct_000153_spg176_relaxed.cif,-0.0007295534,1.4407564918305882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(PdRh)3_gen_output0_spg_176_176_struct_000153_spg176_relaxed.cif,-0.32910174,Np(PdRh)3_gen_output0_spg_176_176_struct_000153_spg176,12.0,0.0
CrystalFormer-alex20,formula_Pa(FeP)2_gen_output0_spg_139_139_struct_000062_spg139_relaxed.cif,-0.00031408668,3.5500621860221683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(FeP)2_gen_output0_spg_139_139_struct_000062_spg139_relaxed.cif,-0.965755,Pa(FeP)2_gen_output0_spg_139_139_struct_000062_spg139,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pa2VSi3Rh4_gen_output0_spg_115_115_struct_000233_spg115_relaxed.cif,-4.4036657e-05,-0.0667477423279061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2VSi3Rh4_gen_output0_spg_115_115_struct_000233_spg115_relaxed.cif,-0.8772404,Pa2VSi3Rh4_gen_output0_spg_115_115_struct_000233_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_NpCd5Pd6_gen_output2_spg_65_65_struct_000016_spg65_relaxed.cif,-0.00020565465,-1.021597838103198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpCd5Pd6_gen_output2_spg_65_65_struct_000016_spg65_relaxed.cif,-0.4263199,NpCd5Pd6_gen_output2_spg_65_65_struct_000016_spg65,8.0,0.0
CrystalFormer-alex20,formula_Ni2Br_gen_output0_spg_141_141_struct_000025_spg141_relaxed.cif,0.0008494258,-3.432113770536376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni2Br_gen_output0_spg_141_141_struct_000025_spg141_relaxed.cif,0.6343634,Ni2Br_gen_output0_spg_141_141_struct_000025_spg141,6.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_Os_gen_output4_spg_8_8_struct_000006_spg8_relaxed.cif,-0.0023256615,4.0397951735554593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Os_gen_output4_spg_8_8_struct_000006_spg8_relaxed.cif,0.021082655,Os_gen_output4_spg_8_8_struct_000006_spg8,12.0,0.0
CrystalFormer-alex20,formula_PS2_gen_output0_spg_20_20_struct_000047_spg20_relaxed.cif,1.0021547,-1.2042924203645926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PS2_gen_output0_spg_20_20_struct_000047_spg20_relaxed.cif,-0.50575364,PS2_gen_output0_spg_20_20_struct_000047_spg20,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_NpCdInCl6_gen_output0_spg_163_163_struct_000098_spg163_relaxed.cif,0.9995067,-1.293278334840269e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpCdInCl6_gen_output0_spg_163_163_struct_000098_spg163_relaxed.cif,-1.7622236,NpCdInCl6_gen_output0_spg_163_163_struct_000098_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_PaFeNi4_gen_output7_spg_216_216_struct_000007_spg216_relaxed.cif,-0.00089039654,1.6535844210216938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeNi4_gen_output7_spg_216_216_struct_000007_spg216_relaxed.cif,-0.31720367,PaFeNi4_gen_output7_spg_216_216_struct_000007_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_NpPaSeN2_gen_output0_spg_107_107_struct_000142_spg107_relaxed.cif,2.8535724e-05,-1.009001891219426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPaSeN2_gen_output0_spg_107_107_struct_000142_spg107_relaxed.cif,-1.7831999,NpPaSeN2_gen_output0_spg_107_107_struct_000142_spg107,5.6,3.2
CrystalFormer-alex20,formula_NpBe8Rh3_gen_output0_spg_156_156_struct_000028_spg156_relaxed.cif,-0.00041931868,-0.7852239616024289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpBe8Rh3_gen_output0_spg_156_156_struct_000028_spg156_relaxed.cif,-0.40781277,NpBe8Rh3_gen_output0_spg_156_156_struct_000028_spg156,7.916666666666667,3.9042355917074927
CrystalFormer-alex20,formula_NpGa6Rh_gen_output6_spg_123_123_struct_000073_spg123_relaxed.cif,-0.00086329505,-6.70532561118579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpGa6Rh_gen_output6_spg_123_123_struct_000073_spg123_relaxed.cif,-0.3464896,NpGa6Rh_gen_output6_spg_123_123_struct_000073_spg123,5.75,4.437059837324712
CrystalFormer-alex20,formula_PaFeGe_gen_output7_spg_194_194_struct_000081_spg194_relaxed.cif,1.1213124e-06,-2.6140334623251107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeGe_gen_output7_spg_194_194_struct_000081_spg194_relaxed.cif,-0.4975378,PaFeGe_gen_output7_spg_194_194_struct_000081_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_NpAl3Ni2_gen_output1_spg_191_191_struct_000076_spg191_relaxed.cif,-0.0006974712,-1.6563620803937105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAl3Ni2_gen_output1_spg_191_191_struct_000076_spg191_relaxed.cif,-0.41029173,NpAl3Ni2_gen_output1_spg_191_191_struct_000076_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_Np(PaAl2)3_gen_output2_spg_11_11_struct_000008_spg11_relaxed.cif,0.00082704425,-1.2187571214798448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(PaAl2)3_gen_output2_spg_11_11_struct_000008_spg11_relaxed.cif,-0.18419985,Np(PaAl2)3_gen_output2_spg_11_11_struct_000008_spg11,6.0,2.32379000772445
CrystalFormer-alex20,formula_NpTe3Pd6Pb_gen_output0_spg_174_174_struct_000037_spg174_relaxed.cif,-0.00021160766,-1.315432236519364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTe3Pd6Pb_gen_output0_spg_174_174_struct_000037_spg174_relaxed.cif,-0.36402312,NpTe3Pd6Pb_gen_output0_spg_174_174_struct_000037_spg174,5.454545454545454,2.2709083630539633
CrystalFormer-alex20,formula_Np(AlS4)2_gen_output0_spg_114_114_struct_000008_spg114_relaxed.cif,0.81203055,-2.693813069414723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(AlS4)2_gen_output0_spg_114_114_struct_000008_spg114_relaxed.cif,-1.1104189,Np(AlS4)2_gen_output0_spg_114_114_struct_000008_spg114,2.909090909090909,1.781447085660493
CrystalFormer-alex20,formula_NdCd2F8_gen_output0_spg_97_97_struct_000005_spg97_relaxed.cif,1.0017067,-2.782745801098785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdCd2F8_gen_output0_spg_97_97_struct_000005_spg97_relaxed.cif,-3.1211953,NdCd2F8_gen_output0_spg_97_97_struct_000005_spg97,4.363636363636363,2.2268088570756164
CrystalFormer-alex20,formula_Np4As4P_gen_output0_spg_46_46_struct_000039_spg46_relaxed.cif,-0.0008052923,-7.279745582738952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np4As4P_gen_output0_spg_46_46_struct_000039_spg46_relaxed.cif,-0.70420635,Np4As4P_gen_output0_spg_46_46_struct_000039_spg46,4.444444444444445,0.9558139185602919
CrystalFormer-alex20,formula_Np(ZnSe)3_gen_output0_spg_176_176_struct_000184_spg176_relaxed.cif,0.0021758452,-6.820106044243548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(ZnSe)3_gen_output0_spg_176_176_struct_000184_spg176_relaxed.cif,-0.6648929,Np(ZnSe)3_gen_output0_spg_176_176_struct_000184_spg176,3.4285714285714284,0.49487165930539356
CrystalFormer-alex20,formula_NpRh2_gen_output4_spg_227_227_struct_000007_spg227_relaxed.cif,-0.0013395697,-1.898997158677613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpRh2_gen_output4_spg_227_227_struct_000007_spg227_relaxed.cif,-0.37131274,NpRh2_gen_output4_spg_227_227_struct_000007_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Pa2Cu2B_gen_output0_spg_128_128_struct_000038_spg128_relaxed.cif,0.00017774478,-1.6879864809427656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Cu2B_gen_output0_spg_128_128_struct_000038_spg128_relaxed.cif,-0.062480584,Pa2Cu2B_gen_output0_spg_128_128_struct_000038_spg128,4.4,2.2449944320643644
CrystalFormer-alex20,formula_NdTmAl_gen_output2_spg_107_107_struct_000005_spg107_relaxed.cif,0.00015215576,-6.930664547328696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdTmAl_gen_output2_spg_107_107_struct_000005_spg107_relaxed.cif,-0.2708928,NdTmAl_gen_output2_spg_107_107_struct_000005_spg107,6.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_PRh_gen_output0_spg_131_131_struct_000010_spg131_relaxed.cif,-0.0008609295,-6.493620474130196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PRh_gen_output0_spg_131_131_struct_000010_spg131_relaxed.cif,-0.9042897,PRh_gen_output0_spg_131_131_struct_000010_spg131,6.0,0.0
CrystalFormer-alex20,formula_Np2Pd3Pb2_gen_output0_spg_199_199_struct_000036_spg199_relaxed.cif,-0.00014421344,-0.645967671775939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Pd3Pb2_gen_output0_spg_199_199_struct_000036_spg199_relaxed.cif,-0.12919529,Np2Pd3Pb2_gen_output0_spg_199_199_struct_000036_spg199,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Nd5IrRh2_gen_output2_spg_140_140_struct_000013_spg140_relaxed.cif,6.339699e-05,-0.6859274358957506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5IrRh2_gen_output2_spg_140_140_struct_000013_spg140_relaxed.cif,-0.5859461,Nd5IrRh2_gen_output2_spg_140_140_struct_000013_spg140,5.25,1.0897247358851685
CrystalFormer-alex20,formula_PaFeAsH_gen_output3_spg_156_156_struct_000049_spg156_relaxed.cif,-0.0010456145,-7.7428986281194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeAsH_gen_output3_spg_156_156_struct_000049_spg156_relaxed.cif,-0.7154279,PaFeAsH_gen_output3_spg_156_156_struct_000049_spg156,2.5,0.5
CrystalFormer-alex20,formula_Pa6Tl2V_gen_output0_spg_189_189_struct_000189_spg189_relaxed.cif,0.00012309477,-0.6707749597243695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa6Tl2V_gen_output0_spg_189_189_struct_000189_spg189_relaxed.cif,0.1009576,Pa6Tl2V_gen_output0_spg_189_189_struct_000189_spg189,7.444444444444445,4.139541335599368
CrystalFormer-alex20,formula_NdCu(NiH4)2_gen_output0_spg_148_148_struct_000144_spg148_relaxed.cif,9.964779e-05,3.352092442522134e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdCu(NiH4)2_gen_output0_spg_148_148_struct_000144_spg148_relaxed.cif,-0.28804058,NdCu(NiH4)2_gen_output0_spg_148_148_struct_000144_spg148,2.8333333333333335,1.674979270186815
CrystalFormer-alex20,formula_NdScBi_gen_output5_spg_139_139_struct_000012_spg139_relaxed.cif,-0.002070196,-0.8823615408962256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdScBi_gen_output5_spg_139_139_struct_000012_spg139_relaxed.cif,-0.6707989,NdScBi_gen_output5_spg_139_139_struct_000012_spg139,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_NpGeS3_gen_output16_spg_62_62_struct_000027_spg62_relaxed.cif,0.99746764,-0.5654729812838709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpGeS3_gen_output16_spg_62_62_struct_000027_spg62_relaxed.cif,-1.1586736,NpGeS3_gen_output16_spg_62_62_struct_000027_spg62,4.0,2.8284271247461903
CrystalFormer-alex20,formula_OsPd3Pt2F6_gen_output0_spg_2_2_struct_000049_spg2_relaxed.cif,-0.0001604408,-2.483980707252327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_OsPd3Pt2F6_gen_output0_spg_2_2_struct_000049_spg2_relaxed.cif,-1.1901121,OsPd3Pt2F6_gen_output0_spg_2_2_struct_000049_spg2,1.8333333333333333,0.9860132971832694
CrystalFormer-alex20,formula_Np(TcP3)4_gen_output0_spg_204_204_struct_000091_spg204_relaxed.cif,0.0027285554,-1.4022982554637893e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(TcP3)4_gen_output0_spg_204_204_struct_000091_spg204_relaxed.cif,-0.57583445,Np(TcP3)4_gen_output0_spg_204_204_struct_000091_spg204,4.9411764705882355,1.954499732451312
CrystalFormer-alex20,formula_Os8Ru_gen_output4_spg_189_189_struct_000047_spg189_relaxed.cif,-0.0024472103,-8.398547632246233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Os8Ru_gen_output4_spg_189_189_struct_000047_spg189_relaxed.cif,0.031008124,Os8Ru_gen_output4_spg_189_189_struct_000047_spg189,12.0,0.816496580927726
CrystalFormer-alex20,formula_Pa3Sn2_gen_output1_spg_220_220_struct_000064_spg220_relaxed.cif,0.0015389882,-1.394403070852439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa3Sn2_gen_output1_spg_220_220_struct_000064_spg220_relaxed.cif,-0.30593932,Pa3Sn2_gen_output1_spg_220_220_struct_000064_spg220,3.0,2.449489742783178
CrystalFormer-alex20,formula_Nd4YTe5_gen_output1_spg_87_87_struct_000006_spg87_relaxed.cif,0.0013930798,-0.209823618959364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd4YTe5_gen_output1_spg_87_87_struct_000006_spg87_relaxed.cif,-1.6183667,Nd4YTe5_gen_output1_spg_87_87_struct_000006_spg87,6.0,0.0
CrystalFormer-alex20,formula_Pa(Al2Fe)2_gen_output1_spg_136_136_struct_000075_spg136_relaxed.cif,0.0006545931,2.2484710172521387e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(Al2Fe)2_gen_output1_spg_136_136_struct_000075_spg136_relaxed.cif,-0.3918373,Pa(Al2Fe)2_gen_output1_spg_136_136_struct_000075_spg136,6.857142857142857,1.2453996981544782
CrystalFormer-alex20,formula_PaCdGeN_gen_output3_spg_129_129_struct_000042_spg129_relaxed.cif,-0.00079942495,-0.0496784992533876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaCdGeN_gen_output3_spg_129_129_struct_000042_spg129_relaxed.cif,-0.9044347,PaCdGeN_gen_output3_spg_129_129_struct_000042_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_PaMnAl2_gen_output7_spg_63_63_struct_000058_spg63_relaxed.cif,0.00026147068,-0.3617447072538867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaMnAl2_gen_output7_spg_63_63_struct_000058_spg63_relaxed.cif,-0.31825787,PaMnAl2_gen_output7_spg_63_63_struct_000058_spg63,3.0,2.0
CrystalFormer-alex20,formula_NpAl3_gen_output0_spg_213_213_struct_000006_spg213_relaxed.cif,0.0014983043,-3.0444803806669456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAl3_gen_output0_spg_213_213_struct_000006_spg213_relaxed.cif,0.14295599,NpAl3_gen_output0_spg_213_213_struct_000006_spg213,4.5,0.8660254037844386
CrystalFormer-alex20,formula_NiPClO3_gen_output2_spg_5_5_struct_000096_spg5_relaxed.cif,1.0002568,-0.2590167219169921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiPClO3_gen_output2_spg_5_5_struct_000096_spg5_relaxed.cif,-1.1447722,NiPClO3_gen_output2_spg_5_5_struct_000096_spg5,1.6666666666666667,0.7453559924999299
CrystalFormer-alex20,formula_NpNi2_gen_output1_spg_227_227_struct_000033_spg227_relaxed.cif,2.592057e-05,-2.3512073507305464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpNi2_gen_output1_spg_227_227_struct_000033_spg227_relaxed.cif,-0.1634801,NpNi2_gen_output1_spg_227_227_struct_000033_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_PaCu3Cl8_gen_output0_spg_3_3_struct_000034_spg3_relaxed.cif,0.99985003,-0.6553394346248861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaCu3Cl8_gen_output0_spg_3_3_struct_000034_spg3_relaxed.cif,-1.5269889,PaCu3Cl8_gen_output0_spg_3_3_struct_000034_spg3,2.1666666666666665,1.4043582955293932
CrystalFormer-alex20,formula_Np4CoRh3_gen_output1_spg_25_25_struct_000037_spg25_relaxed.cif,-0.0005200729,-1.1889378875226144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np4CoRh3_gen_output1_spg_25_25_struct_000037_spg25_relaxed.cif,0.1085698,Np4CoRh3_gen_output1_spg_25_25_struct_000037_spg25,5.25,2.1065374432940898
CrystalFormer-alex20,formula_NpPa2Al_gen_output0_spg_21_21_struct_000013_spg21_relaxed.cif,0.0010112375,-1.8110319909670447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPa2Al_gen_output0_spg_21_21_struct_000013_spg21_relaxed.cif,-0.07399598,NpPa2Al_gen_output0_spg_21_21_struct_000013_spg21,10.0,0.0
CrystalFormer-alex20,formula_Pa5InTe4_gen_output0_spg_87_87_struct_000025_spg87_relaxed.cif,0.00013569742,-1.2384249254013265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa5InTe4_gen_output0_spg_87_87_struct_000025_spg87_relaxed.cif,-0.6713389,Pa5InTe4_gen_output0_spg_87_87_struct_000025_spg87,6.0,0.0
CrystalFormer-alex20,formula_Ni2B_gen_output0_spg_181_181_struct_000019_spg181_relaxed.cif,-0.0020568408,-3.3705305253103863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni2B_gen_output0_spg_181_181_struct_000019_spg181_relaxed.cif,0.12749347,Ni2B_gen_output0_spg_181_181_struct_000019_spg181,9.333333333333334,0.4714045207910317
CrystalFormer-alex20,formula_NdMnH6Os_gen_output2_spg_187_187_struct_000034_spg187_relaxed.cif,0.0024855211,-4.209318956482539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdMnH6Os_gen_output2_spg_187_187_struct_000034_spg187_relaxed.cif,-0.40456372,NdMnH6Os_gen_output2_spg_187_187_struct_000034_spg187,4.0,3.265986323710904
CrystalFormer-alex20,formula_Pa5SnBi3_gen_output0_spg_193_193_struct_000162_spg193_relaxed.cif,0.00027929246,-3.927229811981092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa5SnBi3_gen_output0_spg_193_193_struct_000162_spg193_relaxed.cif,-0.17450498,Pa5SnBi3_gen_output0_spg_193_193_struct_000162_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_NdZnH6Ir_gen_output2_spg_187_187_struct_000024_spg187_relaxed.cif,0.95835304,-10.754747166847572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdZnH6Ir_gen_output2_spg_187_187_struct_000024_spg187_relaxed.cif,-0.45213163,NdZnH6Ir_gen_output2_spg_187_187_struct_000024_spg187,4.0,3.265986323710904
CrystalFormer-alex20,formula_Np(BRu)4_gen_output0_spg_137_137_struct_000003_spg137_relaxed.cif,5.4180622e-05,-2.7551416015081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(BRu)4_gen_output0_spg_137_137_struct_000003_spg137_relaxed.cif,-0.39908266,Np(BRu)4_gen_output0_spg_137_137_struct_000003_spg137,5.333333333333333,6.863753427324667
CrystalFormer-alex20,formula_PaFeIr2_gen_output0_spg_123_123_struct_000196_spg123_relaxed.cif,-0.00035632774,-6.322401158702263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeIr2_gen_output0_spg_123_123_struct_000196_spg123_relaxed.cif,-0.6676024,PaFeIr2_gen_output0_spg_123_123_struct_000196_spg123,12.0,0.0
CrystalFormer-alex20,formula_PaMnTc_gen_output0_spg_187_187_struct_000187_spg187_relaxed.cif,-0.00021516904,-2.677381278789595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaMnTc_gen_output0_spg_187_187_struct_000187_spg187_relaxed.cif,-0.17892295,PaMnTc_gen_output0_spg_187_187_struct_000187_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Np3Pd11Rh2_gen_output0_spg_38_38_struct_000072_spg38_relaxed.cif,0.00045950338,3.3347832164121555e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3Pd11Rh2_gen_output0_spg_38_38_struct_000072_spg38_relaxed.cif,-0.4002955,Np3Pd11Rh2_gen_output0_spg_38_38_struct_000072_spg38,11.375,1.3635890143294642
CrystalFormer-alex20,formula_Pa2Co4P3Os_gen_output1_spg_115_115_struct_000060_spg115_relaxed.cif,-0.0003768541,-2.152670831064848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Co4P3Os_gen_output1_spg_115_115_struct_000060_spg115_relaxed.cif,-0.88205063,Pa2Co4P3Os_gen_output1_spg_115_115_struct_000060_spg115,5.2,2.6381811916545836
CrystalFormer-alex20,formula_PO_gen_output0_spg_96_96_struct_000000_spg96_relaxed.cif,-0.0017719343,-10.33743569473834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PO_gen_output0_spg_96_96_struct_000000_spg96_relaxed.cif,-0.72540355,PO_gen_output0_spg_96_96_struct_000000_spg96,1.0,0.0
CrystalFormer-alex20,formula_Pa2Al4Cd_gen_output0_spg_70_70_struct_000088_spg70_relaxed.cif,0.00088186935,-3.349054600594965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Al4Cd_gen_output0_spg_70_70_struct_000088_spg70_relaxed.cif,0.38653448,Pa2Al4Cd_gen_output0_spg_70_70_struct_000088_spg70,2.5714285714285716,1.2936264483053452
CrystalFormer-alex20,formula_NpPd4Pb_gen_output5_spg_216_216_struct_000011_spg216_relaxed.cif,0.00045243278,-0.4307718295752295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPd4Pb_gen_output5_spg_216_216_struct_000011_spg216_relaxed.cif,-0.08083984,NpPd4Pb_gen_output5_spg_216_216_struct_000011_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_NiPRh_gen_output0_spg_109_109_struct_000117_spg109_relaxed.cif,-0.0024676844,-2.523113518088463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiPRh_gen_output0_spg_109_109_struct_000117_spg109_relaxed.cif,-0.2114042,NiPRh_gen_output0_spg_109_109_struct_000117_spg109,3.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_Nd6TlGa3_gen_output0_spg_11_11_struct_000205_spg11_relaxed.cif,-0.0003329888,-4.0922248113487255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd6TlGa3_gen_output0_spg_11_11_struct_000205_spg11_relaxed.cif,-0.44246647,Nd6TlGa3_gen_output0_spg_11_11_struct_000205_spg11,6.0,1.0954451150103321
CrystalFormer-alex20,formula_PaMnFeSi2_gen_output1_spg_119_119_struct_000032_spg119_relaxed.cif,-0.0005225614,-1.0140700462105676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaMnFeSi2_gen_output1_spg_119_119_struct_000032_spg119_relaxed.cif,-0.57999754,PaMnFeSi2_gen_output1_spg_119_119_struct_000032_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Np(PbO3)2_gen_output0_spg_162_162_struct_000084_spg162_relaxed.cif,-0.0025666654,-7.231197578092005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(PbO3)2_gen_output0_spg_162_162_struct_000084_spg162_relaxed.cif,-2.300622,Np(PbO3)2_gen_output0_spg_162_162_struct_000084_spg162,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_NpH12Pd3Rh2_gen_output2_spg_5_5_struct_000089_spg5_relaxed.cif,0.00014350563,-1.570270332686455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpH12Pd3Rh2_gen_output2_spg_5_5_struct_000089_spg5_relaxed.cif,-0.22309245,NpH12Pd3Rh2_gen_output2_spg_5_5_struct_000089_spg5,3.6666666666666665,1.7950549357115013
CrystalFormer-alex20,formula_NpTlO3_gen_output0_spg_229_229_struct_000062_spg229_relaxed.cif,0.0030200928,-3.538342644835397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTlO3_gen_output0_spg_229_229_struct_000062_spg229_relaxed.cif,-2.803706,NpTlO3_gen_output0_spg_229_229_struct_000062_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_PaAl4Tc_gen_output0_spg_51_51_struct_000031_spg51_relaxed.cif,0.0010020882,-1.0164110208087648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaAl4Tc_gen_output0_spg_51_51_struct_000031_spg51_relaxed.cif,-0.43894315,PaAl4Tc_gen_output0_spg_51_51_struct_000031_spg51,4.833333333333333,2.91070819942883
CrystalFormer-alex20,formula_PaFe3O8_gen_output9_spg_2_2_struct_000030_spg2_relaxed.cif,0.9995036,-0.5943691377718143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFe3O8_gen_output9_spg_2_2_struct_000030_spg2_relaxed.cif,-1.7482587,PaFe3O8_gen_output9_spg_2_2_struct_000030_spg2,2.5,1.5
CrystalFormer-alex20,formula_Ni3Ge4As2Pd_gen_output2_spg_36_36_struct_000048_spg36_relaxed.cif,0.0005684197,-0.6627344989817261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni3Ge4As2Pd_gen_output2_spg_36_36_struct_000048_spg36_relaxed.cif,-0.19578263,Ni3Ge4As2Pd_gen_output2_spg_36_36_struct_000048_spg36,3.3,1.004987562112089
CrystalFormer-alex20,formula_NpTeI3_gen_output0_spg_13_13_struct_000143_spg13_relaxed.cif,0.99924254,-0.0038636966116619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTeI3_gen_output0_spg_13_13_struct_000143_spg13_relaxed.cif,-1.07861,NpTeI3_gen_output0_spg_13_13_struct_000143_spg13,2.6,2.244994432064365
CrystalFormer-alex20,formula_PaFe(PN3)2_gen_output2_spg_15_15_struct_000061_spg15_relaxed.cif,0.98790944,-5.98957240900507e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFe(PN3)2_gen_output2_spg_15_15_struct_000061_spg15_relaxed.cif,-0.75642836,PaFe(PN3)2_gen_output2_spg_15_15_struct_000061_spg15,2.6,1.6852299546352718
CrystalFormer-alex20,formula_Np(NiSb3)4_gen_output1_spg_204_204_struct_000029_spg204_relaxed.cif,-0.0012356639,-1.1108978338400612e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(NiSb3)4_gen_output1_spg_204_204_struct_000029_spg204_relaxed.cif,-0.32769787,Np(NiSb3)4_gen_output1_spg_204_204_struct_000029_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_NpTiPbO6_gen_output0_spg_163_163_struct_000125_spg163_relaxed.cif,0.9961258,-0.6119518853855682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTiPbO6_gen_output0_spg_163_163_struct_000125_spg163_relaxed.cif,-2.962967,NpTiPbO6_gen_output0_spg_163_163_struct_000125_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_PO5F2_gen_output0_spg_7_7_struct_000070_spg7_relaxed.cif,0.9991517,-0.8110245294571973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PO5F2_gen_output0_spg_7_7_struct_000070_spg7_relaxed.cif,-1.4114891,PO5F2_gen_output0_spg_7_7_struct_000070_spg7,1.5,1.0
CrystalFormer-alex20,formula_Pa(FeH3)2_gen_output1_spg_225_225_struct_000098_spg225_relaxed.cif,-0.0008085184,-29.06033874294141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(FeH3)2_gen_output1_spg_225_225_struct_000098_spg225_relaxed.cif,0.30937615,Pa(FeH3)2_gen_output1_spg_225_225_struct_000098_spg225,6.0,3.265986323710904
CrystalFormer-alex20,formula_Np5(SiSe)2_gen_output0_spg_64_64_struct_000074_spg64_relaxed.cif,-0.0002833493,-2.179295935056977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np5(SiSe)2_gen_output0_spg_64_64_struct_000074_spg64_relaxed.cif,-0.49468124,Np5(SiSe)2_gen_output0_spg_64_64_struct_000074_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_NpRh_gen_output10_spg_225_225_struct_000092_spg225_relaxed.cif,-0.00084818155,-0.8173623401467897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpRh_gen_output10_spg_225_225_struct_000092_spg225_relaxed.cif,-0.14957365,NpRh_gen_output10_spg_225_225_struct_000092_spg225,6.0,0.0
CrystalFormer-alex20,formula_Np3GeSe2_gen_output1_spg_15_15_struct_000004_spg15_relaxed.cif,-0.0006040074,-1.3155830734879892e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3GeSe2_gen_output1_spg_15_15_struct_000004_spg15_relaxed.cif,-0.82858086,Np3GeSe2_gen_output1_spg_15_15_struct_000004_spg15,6.0,0.0
CrystalFormer-alex20,formula_Pa8MnTc5_gen_output1_spg_82_82_struct_000010_spg82_relaxed.cif,0.00040536374,-0.6185396966481025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa8MnTc5_gen_output1_spg_82_82_struct_000010_spg82_relaxed.cif,-0.20898494,Pa8MnTc5_gen_output1_spg_82_82_struct_000010_spg82,3.142857142857143,2.0303814862216996
CrystalFormer-alex20,formula_NdInAu2_gen_output0_spg_51_51_struct_000047_spg51_relaxed.cif,0.00051938,-7.63743478130505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdInAu2_gen_output0_spg_51_51_struct_000047_spg51_relaxed.cif,-0.62683475,NdInAu2_gen_output0_spg_51_51_struct_000047_spg51,4.75,2.384848003542364
CrystalFormer-alex20,formula_Pa2Ga15Sn2_gen_output8_spg_166_166_struct_000056_spg166_relaxed.cif,0.00017673522,-1.191235655543593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Ga15Sn2_gen_output8_spg_166_166_struct_000056_spg166_relaxed.cif,-0.21406919,Pa2Ga15Sn2_gen_output8_spg_166_166_struct_000056_spg166,5.473684210526316,3.7044556536353213
CrystalFormer-alex20,formula_Np2Si5Ir3_gen_output1_spg_72_72_struct_000005_spg72_relaxed.cif,0.0015578903,-2.697824726486592e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Si5Ir3_gen_output1_spg_72_72_struct_000005_spg72_relaxed.cif,-0.6532012,Np2Si5Ir3_gen_output1_spg_72_72_struct_000005_spg72,6.2,2.4413111231467406
CrystalFormer-alex20,formula_Pa5SnSe4_gen_output1_spg_87_87_struct_000009_spg87_relaxed.cif,8.8475645e-05,-1.5144225046686094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa5SnSe4_gen_output1_spg_87_87_struct_000009_spg87_relaxed.cif,-1.1141257,Pa5SnSe4_gen_output1_spg_87_87_struct_000009_spg87,6.0,0.0
CrystalFormer-alex20,formula_PSeN3_gen_output0_spg_4_4_struct_000067_spg4_relaxed.cif,1.0001302,-0.1980303454235763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PSeN3_gen_output0_spg_4_4_struct_000067_spg4_relaxed.cif,0.6124821,PSeN3_gen_output0_spg_4_4_struct_000067_spg4,1.2,0.4
CrystalFormer-alex20,formula_Nd5Tl2Ir_gen_output0_spg_55_55_struct_000027_spg55_relaxed.cif,0.0008487515,-1.1159661800723784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5Tl2Ir_gen_output0_spg_55_55_struct_000027_spg55_relaxed.cif,-0.4381627,Nd5Tl2Ir_gen_output0_spg_55_55_struct_000027_spg55,4.75,3.2307119958300214
CrystalFormer-alex20,formula_NdCuH6Pd_gen_output3_spg_187_187_struct_000039_spg187_relaxed.cif,0.99046123,-3.373649568071664e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdCuH6Pd_gen_output3_spg_187_187_struct_000039_spg187_relaxed.cif,-0.3890664,NdCuH6Pd_gen_output3_spg_187_187_struct_000039_spg187,4.0,3.265986323710904
CrystalFormer-alex20,formula_PaFeN3_gen_output0_spg_161_161_struct_000056_spg161_relaxed.cif,0.0003957674,-0.1907575430380515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeN3_gen_output0_spg_161_161_struct_000056_spg161_relaxed.cif,-1.1330161,PaFeN3_gen_output0_spg_161_161_struct_000056_spg161,3.0,1.5491933384829668
CrystalFormer-alex20,formula_NpAs3W_gen_output0_spg_57_57_struct_000016_spg57_relaxed.cif,-0.00071301684,-1.400793957525289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAs3W_gen_output0_spg_57_57_struct_000016_spg57_relaxed.cif,-0.49736628,NpAs3W_gen_output0_spg_57_57_struct_000016_spg57,5.6,2.33238075793812
CrystalFormer-alex20,formula_NpPaTiO6_gen_output0_spg_102_102_struct_000033_spg102_relaxed.cif,0.0012750328,-0.396404801590037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPaTiO6_gen_output0_spg_102_102_struct_000033_spg102_relaxed.cif,-3.6987424,NpPaTiO6_gen_output0_spg_102_102_struct_000033_spg102,3.5555555555555554,1.7708197167232473
CrystalFormer-alex20,formula_NpAlNi_gen_output4_spg_187_187_struct_000040_spg187_relaxed.cif,6.0379505e-05,-7.10011535906524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAlNi_gen_output4_spg_187_187_struct_000040_spg187_relaxed.cif,-0.13911939,NpAlNi_gen_output4_spg_187_187_struct_000040_spg187,8.0,4.242640687119285
CrystalFormer-alex20,formula_PaFeN2_gen_output1_spg_141_141_struct_000070_spg141_relaxed.cif,-0.00012925267,-3.251718341496602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeN2_gen_output1_spg_141_141_struct_000070_spg141_relaxed.cif,-1.1804572,PaFeN2_gen_output1_spg_141_141_struct_000070_spg141,4.0,0.0
CrystalFormer-alex20,formula_NpSiNi_gen_output0_spg_198_198_struct_000013_spg198_relaxed.cif,-0.00017563254,-0.0317324311652675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpSiNi_gen_output0_spg_198_198_struct_000013_spg198_relaxed.cif,-0.18764019,NpSiNi_gen_output0_spg_198_198_struct_000013_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_NpUMn5CrCo_gen_output0_spg_6_6_struct_000098_spg6_relaxed.cif,-0.0010437891,-2.2425561148530675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpUMn5CrCo_gen_output0_spg_6_6_struct_000098_spg6_relaxed.cif,0.011197969,NpUMn5CrCo_gen_output0_spg_6_6_struct_000098_spg6,4.0,3.073181485764296
CrystalFormer-alex20,formula_PaGa4Sn_gen_output3_spg_191_191_struct_000083_spg191_relaxed.cif,0.0003528446,-0.9051031063464412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaGa4Sn_gen_output3_spg_191_191_struct_000083_spg191_relaxed.cif,-0.29982215,PaGa4Sn_gen_output3_spg_191_191_struct_000083_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Pa4MnGa12_gen_output0_spg_229_229_struct_000002_spg229_relaxed.cif,-0.00032133237,-5.4529445427729944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4MnGa12_gen_output0_spg_229_229_struct_000002_spg229_relaxed.cif,-0.33863115,Pa4MnGa12_gen_output0_spg_229_229_struct_000002_spg229,7.764705882352941,5.185153146126827
CrystalFormer-alex20,formula_NdBeSi2Ni_gen_output0_spg_119_119_struct_000018_spg119_relaxed.cif,-0.0004650876,-0.1589764234257757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdBeSi2Ni_gen_output0_spg_119_119_struct_000018_spg119_relaxed.cif,-0.68709373,NdBeSi2Ni_gen_output0_spg_119_119_struct_000018_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Nd5(ZnTe)2_gen_output0_spg_64_64_struct_000020_spg64_relaxed.cif,0.00045771152,8.383118353740666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5(ZnTe)2_gen_output0_spg_64_64_struct_000020_spg64_relaxed.cif,-0.8523216,Nd5(ZnTe)2_gen_output0_spg_64_64_struct_000020_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Np4SnRh_gen_output2_spg_11_11_struct_000064_spg11_relaxed.cif,0.00053275377,-0.3150285681201862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np4SnRh_gen_output2_spg_11_11_struct_000064_spg11_relaxed.cif,-0.016541928,Np4SnRh_gen_output2_spg_11_11_struct_000064_spg11,3.6666666666666665,2.4944382578492945
CrystalFormer-alex20,formula_NpRe_gen_output0_spg_19_19_struct_000107_spg19_relaxed.cif,0.0005137436,-1.13709223450436e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpRe_gen_output0_spg_19_19_struct_000107_spg19_relaxed.cif,0.022416174,NpRe_gen_output0_spg_19_19_struct_000107_spg19,4.0,0.0
CrystalFormer-alex20,formula_Pa(FeO2)2_gen_output0_spg_88_88_struct_000056_spg88_relaxed.cif,0.9973358,-2.655596704675497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(FeO2)2_gen_output0_spg_88_88_struct_000056_spg88_relaxed.cif,-2.5246358,Pa(FeO2)2_gen_output0_spg_88_88_struct_000056_spg88,3.4285714285714284,2.0603150145508513
CrystalFormer-alex20,formula_Nd8AlCo5_gen_output0_spg_82_82_struct_000033_spg82_relaxed.cif,-0.00030269474,-1.3948972037247982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd8AlCo5_gen_output0_spg_82_82_struct_000033_spg82_relaxed.cif,-0.03586203,Nd8AlCo5_gen_output0_spg_82_82_struct_000033_spg82,4.285714285714286,1.2777531299998797
CrystalFormer-alex20,formula_Nd5(TmCo)4_gen_output1_spg_87_87_struct_000033_spg87_relaxed.cif,-0.00052830204,-6.695068594750107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5(TmCo)4_gen_output1_spg_87_87_struct_000033_spg87_relaxed.cif,-0.114900276,Nd5(TmCo)4_gen_output1_spg_87_87_struct_000033_spg87,3.3846153846153846,1.2113858267710478
CrystalFormer-alex20,formula_Pa3Fe4_gen_output0_spg_220_220_struct_000069_spg220_relaxed.cif,-0.00017268956,-0.868520219654433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa3Fe4_gen_output0_spg_220_220_struct_000069_spg220_relaxed.cif,-0.28239012,Pa3Fe4_gen_output0_spg_220_220_struct_000069_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_NpPd7Rh4_gen_output0_spg_47_47_struct_000067_spg47_relaxed.cif,-0.0007008761,-3.033478390813747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPd7Rh4_gen_output0_spg_47_47_struct_000067_spg47_relaxed.cif,-0.0024526268,NpPd7Rh4_gen_output0_spg_47_47_struct_000067_spg47,7.0,1.6832508230603465
CrystalFormer-alex20,formula_NdHo3Tl2_gen_output0_spg_26_26_struct_000004_spg26_relaxed.cif,-0.00028946623,-7.286357986658456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdHo3Tl2_gen_output0_spg_26_26_struct_000004_spg26_relaxed.cif,-0.28470176,NdHo3Tl2_gen_output0_spg_26_26_struct_000004_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_NpBi2PdRh5_gen_output0_spg_46_46_struct_000028_spg46_relaxed.cif,-0.0013832897,-1.4995718737579171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpBi2PdRh5_gen_output0_spg_46_46_struct_000028_spg46_relaxed.cif,-0.25955135,NpBi2PdRh5_gen_output0_spg_46_46_struct_000028_spg46,4.666666666666667,2.8674417556808756
CrystalFormer-alex20,formula_NpSe2_gen_output0_spg_59_59_struct_000077_spg59_relaxed.cif,-6.3393265e-05,-0.0179684167352996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpSe2_gen_output0_spg_59_59_struct_000077_spg59_relaxed.cif,-1.2884898,NpSe2_gen_output0_spg_59_59_struct_000077_spg59,4.0,1.632993161855452
CrystalFormer-alex20,formula_Np(Ge3Rh)4_gen_output1_spg_204_204_struct_000040_spg204_relaxed.cif,-0.00056599453,8.136096581814792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Ge3Rh)4_gen_output1_spg_204_204_struct_000040_spg204_relaxed.cif,-0.31111872,Np(Ge3Rh)4_gen_output1_spg_204_204_struct_000040_spg204,4.9411764705882355,1.9544997324513118
CrystalFormer-alex20,formula_NdDyCuIr_gen_output2_spg_38_38_struct_000032_spg38_relaxed.cif,0.000103764236,-0.0865862250700753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdDyCuIr_gen_output2_spg_38_38_struct_000032_spg38_relaxed.cif,-0.56908685,NdDyCuIr_gen_output2_spg_38_38_struct_000032_spg38,4.5,2.5
CrystalFormer-alex20,formula_Pa2TlSnN4_gen_output0_spg_119_119_struct_000181_spg119_relaxed.cif,0.0038746484,-8.056549860900358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2TlSnN4_gen_output0_spg_119_119_struct_000181_spg119_relaxed.cif,-0.96378994,Pa2TlSnN4_gen_output0_spg_119_119_struct_000181_spg119,2.0,1.224744871391589
CrystalFormer-alex20,formula_NpSeO_gen_output3_spg_187_187_struct_000082_spg187_relaxed.cif,-0.0013769157,-7.421207492023469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpSeO_gen_output3_spg_187_187_struct_000082_spg187_relaxed.cif,-2.388211,NpSeO_gen_output3_spg_187_187_struct_000082_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Nd6CuTc2_gen_output7_spg_14_14_struct_000050_spg14_relaxed.cif,0.00034318864,-0.9217114677929475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd6CuTc2_gen_output7_spg_14_14_struct_000050_spg14_relaxed.cif,0.023227364,Nd6CuTc2_gen_output7_spg_14_14_struct_000050_spg14,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Np(Pa2Al)2_gen_output0_spg_217_217_struct_000032_spg217_relaxed.cif,0.0017664172,-20.718625193294205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Pa2Al)2_gen_output0_spg_217_217_struct_000032_spg217_relaxed.cif,-4.2134957,Np(Pa2Al)2_gen_output0_spg_217_217_struct_000032_spg217,1.7142857142857142,1.0301575072754254
CrystalFormer-alex20,formula_NdHPd3_gen_output3_spg_221_221_struct_000063_spg221_relaxed.cif,-0.00040113926,-4.433951635923919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdHPd3_gen_output3_spg_221_221_struct_000063_spg221_relaxed.cif,-0.64805984,NdHPd3_gen_output3_spg_221_221_struct_000063_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_NpMnIrO6_gen_output0_spg_163_163_struct_000013_spg163_relaxed.cif,0.00062486157,-2.9114161042752613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpMnIrO6_gen_output0_spg_163_163_struct_000013_spg163_relaxed.cif,-2.2855692,NpMnIrO6_gen_output0_spg_163_163_struct_000013_spg163,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Os(Pd4Se3)2_gen_output1_spg_148_148_struct_000061_spg148_relaxed.cif,-0.0016217977,-0.5903156311592908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Os(Pd4Se3)2_gen_output1_spg_148_148_struct_000061_spg148_relaxed.cif,-0.23866382,Os(Pd4Se3)2_gen_output1_spg_148_148_struct_000061_spg148,4.533333333333333,1.407914138796192
CrystalFormer-alex20,formula_NpTe4Pd_gen_output0_spg_116_116_struct_000023_spg116_relaxed.cif,-0.001295954,-1.3830571324573793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTe4Pd_gen_output0_spg_116_116_struct_000023_spg116_relaxed.cif,-0.8146081,NpTe4Pd_gen_output0_spg_116_116_struct_000023_spg116,2.5,2.4664414311581235
CrystalFormer-alex20,formula_Np(BOs)2_gen_output1_spg_70_70_struct_000013_spg70_relaxed.cif,0.00042959303,-0.5795622507811142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(BOs)2_gen_output1_spg_70_70_struct_000013_spg70_relaxed.cif,-0.23725295,Np(BOs)2_gen_output1_spg_70_70_struct_000013_spg70,5.2,2.4000000000000004
CrystalFormer-alex20,formula_PaFe2_gen_output3_spg_227_227_struct_000045_spg227_relaxed.cif,0.0003458634,-1.13561607856709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFe2_gen_output3_spg_227_227_struct_000045_spg227_relaxed.cif,-0.19499858,PaFe2_gen_output3_spg_227_227_struct_000045_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Nd5IrAu2_gen_output0_spg_55_55_struct_000016_spg55_relaxed.cif,0.0011430271,-1.0298564829849557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5IrAu2_gen_output0_spg_55_55_struct_000016_spg55_relaxed.cif,-0.616315,Nd5IrAu2_gen_output0_spg_55_55_struct_000016_spg55,4.25,2.6339134382131846
CrystalFormer-alex20,formula_NpNiAs2Ru_gen_output0_spg_119_119_struct_000174_spg119_relaxed.cif,0.00036994368,-0.2355749326033525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpNiAs2Ru_gen_output0_spg_119_119_struct_000174_spg119_relaxed.cif,-0.5647776,NpNiAs2Ru_gen_output0_spg_119_119_struct_000174_spg119,4.8,1.6
CrystalFormer-alex20,formula_NdTlO3_gen_output1_spg_31_31_struct_000048_spg31_relaxed.cif,0.99943745,-5.873641085859731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdTlO3_gen_output1_spg_31_31_struct_000048_spg31_relaxed.cif,-2.3497326,NdTlO3_gen_output1_spg_31_31_struct_000048_spg31,2.4,1.3564659966250538
CrystalFormer-alex20,formula_Np(Co2Sn3)2_gen_output0_spg_121_121_struct_000038_spg121_relaxed.cif,-0.00013069436,-1.4138775632124768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Co2Sn3)2_gen_output0_spg_121_121_struct_000038_spg121_relaxed.cif,-0.1530359,Np(Co2Sn3)2_gen_output0_spg_121_121_struct_000038_spg121,6.181818181818182,2.6222191094283556
CrystalFormer-alex20,formula_NdAl2Ir3_gen_output4_spg_191_191_struct_000057_spg191_relaxed.cif,0.00091504306,-0.5727596080653549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdAl2Ir3_gen_output4_spg_191_191_struct_000057_spg191_relaxed.cif,-0.8894471,NdAl2Ir3_gen_output4_spg_191_191_struct_000057_spg191,7.0,5.0
CrystalFormer-alex20,formula_Np(Ni2Ge3)2_gen_output0_spg_121_121_struct_000206_spg121_relaxed.cif,-0.0005031787,-0.0083871399526438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Ni2Ge3)2_gen_output0_spg_121_121_struct_000206_spg121_relaxed.cif,-0.27135712,Np(Ni2Ge3)2_gen_output0_spg_121_121_struct_000206_spg121,5.090909090909091,3.4497574474564137
CrystalFormer-alex20,formula_NpSc2PbO8_gen_output2_spg_65_65_struct_000015_spg65_relaxed.cif,0.9985448,-3.20026335231502e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpSc2PbO8_gen_output2_spg_65_65_struct_000015_spg65_relaxed.cif,-3.071722,NpSc2PbO8_gen_output2_spg_65_65_struct_000015_spg65,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Np(HPd)3_gen_output0_spg_223_223_struct_000033_spg223_relaxed.cif,-0.0012370944,-5.622284905245887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(HPd)3_gen_output0_spg_223_223_struct_000033_spg223_relaxed.cif,-0.3399182,Np(HPd)3_gen_output0_spg_223_223_struct_000033_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_Np2Tc_gen_output5_spg_12_12_struct_000082_spg12_relaxed.cif,0.0010733716,-1.120825118648392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Tc_gen_output5_spg_12_12_struct_000082_spg12_relaxed.cif,0.104558796,Np2Tc_gen_output5_spg_12_12_struct_000082_spg12,6.0,2.8284271247461903
CrystalFormer-alex20,formula_NpZnSn_gen_output1_spg_186_186_struct_000060_spg186_relaxed.cif,-0.0003394857,-0.0498192723375295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpZnSn_gen_output1_spg_186_186_struct_000060_spg186_relaxed.cif,-0.08899591,NpZnSn_gen_output1_spg_186_186_struct_000060_spg186,7.333333333333333,4.714045207910317
CrystalFormer-alex20,formula_Nd5Tl2Pb_gen_output1_spg_140_140_struct_000033_spg140_relaxed.cif,0.0012086332,-1.0388025332997733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5Tl2Pb_gen_output1_spg_140_140_struct_000033_spg140_relaxed.cif,-0.39852798,Nd5Tl2Pb_gen_output1_spg_140_140_struct_000033_spg140,5.5,2.692582403567252
CrystalFormer-alex20,formula_Np(Pd2Rh)2_gen_output1_spg_136_136_struct_000078_spg136_relaxed.cif,-0.0005075447,-0.4745506727846712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Pd2Rh)2_gen_output1_spg_136_136_struct_000078_spg136_relaxed.cif,-0.24229535,Np(Pd2Rh)2_gen_output1_spg_136_136_struct_000078_spg136,3.4285714285714284,1.8405855323893037
CrystalFormer-alex20,formula_NpMn3Te4_gen_output0_spg_215_215_struct_000025_spg215_relaxed.cif,0.0006034598,-3.6417475582788265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpMn3Te4_gen_output0_spg_215_215_struct_000025_spg215_relaxed.cif,-0.41286188,NpMn3Te4_gen_output0_spg_215_215_struct_000025_spg215,4.75,1.984313483298443
CrystalFormer-alex20,formula_Nd8Pt5Au_gen_output0_spg_82_82_struct_000007_spg82_relaxed.cif,1.7113984e-05,-6.843318575154799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd8Pt5Au_gen_output0_spg_82_82_struct_000007_spg82_relaxed.cif,-0.92285967,Nd8Pt5Au_gen_output0_spg_82_82_struct_000007_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_OF_gen_output0_spg_19_19_struct_000019_spg19_relaxed.cif,1.0029154,-0.5552606026425421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_OF_gen_output0_spg_19_19_struct_000019_spg19_relaxed.cif,-0.42016828,OF_gen_output0_spg_19_19_struct_000019_spg19,1.0,0.0
CrystalFormer-alex20,formula_Nd6Tl3Hg_gen_output0_spg_58_58_struct_000013_spg58_relaxed.cif,-0.00041694567,-8.930719043997053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd6Tl3Hg_gen_output0_spg_58_58_struct_000013_spg58_relaxed.cif,-0.33692327,Nd6Tl3Hg_gen_output0_spg_58_58_struct_000013_spg58,4.4,1.9595917942265424
CrystalFormer-alex20,formula_Pa2Be4GePt3_gen_output1_spg_115_115_struct_000051_spg115_relaxed.cif,-0.00012156367,-0.9508717787549202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Be4GePt3_gen_output1_spg_115_115_struct_000051_spg115_relaxed.cif,-0.67218626,Pa2Be4GePt3_gen_output1_spg_115_115_struct_000051_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_NpAlIn_gen_output0_spg_186_186_struct_000070_spg186_relaxed.cif,0.00042849407,-1.1060435622899996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAlIn_gen_output0_spg_186_186_struct_000070_spg186_relaxed.cif,-0.024588406,NpAlIn_gen_output0_spg_186_186_struct_000070_spg186,5.333333333333333,1.885618083164127
CrystalFormer-alex20,formula_Nd5Dy4Tl_gen_output6_spg_123_123_struct_000022_spg123_relaxed.cif,-0.00043999404,-0.4110898637147403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5Dy4Tl_gen_output6_spg_123_123_struct_000022_spg123_relaxed.cif,-0.05752176,Nd5Dy4Tl_gen_output6_spg_123_123_struct_000022_spg123,12.0,0.0
CrystalFormer-alex20,formula_Np3MnC4_gen_output0_spg_42_42_struct_000026_spg42_relaxed.cif,-0.00039168447,-3.047451828150938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3MnC4_gen_output0_spg_42_42_struct_000026_spg42_relaxed.cif,-0.10853778,Np3MnC4_gen_output0_spg_42_42_struct_000026_spg42,2.0,1.224744871391589
CrystalFormer-alex20,formula_PaFe2Ir3_gen_output0_spg_191_191_struct_000183_spg191_relaxed.cif,-0.00011737645,-1.3567658469139203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFe2Ir3_gen_output0_spg_191_191_struct_000183_spg191_relaxed.cif,-0.45464066,PaFe2Ir3_gen_output0_spg_191_191_struct_000183_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_Np2PdRhC_gen_output1_spg_12_12_struct_000099_spg12_relaxed.cif,-0.0002194494,-1.0095702671278817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2PdRhC_gen_output1_spg_12_12_struct_000099_spg12_relaxed.cif,-0.09919726,Np2PdRhC_gen_output1_spg_12_12_struct_000099_spg12,2.6,1.2000000000000002
CrystalFormer-alex20,formula_NpO3_gen_output2_spg_221_221_struct_000091_spg221_relaxed.cif,-0.0025213137,-10.101718504266714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpO3_gen_output2_spg_221_221_struct_000091_spg221_relaxed.cif,-3.3100195,NpO3_gen_output2_spg_221_221_struct_000091_spg221,3.0,1.7320508075688772
CrystalFormer-alex20,formula_NpPd6Rh5_gen_output1_spg_71_71_struct_000069_spg71_relaxed.cif,-0.00084004924,-1.181122022640999e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPd6Rh5_gen_output1_spg_71_71_struct_000069_spg71_relaxed.cif,-0.18516776,NpPd6Rh5_gen_output1_spg_71_71_struct_000069_spg71,11.666666666666666,1.1055415967851332
CrystalFormer-alex20,formula_Pa7(VTc)2_gen_output1_spg_44_44_struct_000020_spg44_relaxed.cif,0.0010215379,-2.0412554034432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa7(VTc)2_gen_output1_spg_44_44_struct_000020_spg44_relaxed.cif,-0.10008855,Pa7(VTc)2_gen_output1_spg_44_44_struct_000020_spg44,2.8181818181818183,1.8497263590341642
CrystalFormer-alex20,formula_Np2Ga2Si3_gen_output4_spg_63_63_struct_000024_spg63_relaxed.cif,0.0006380826,-1.90829240309372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Ga2Si3_gen_output4_spg_63_63_struct_000024_spg63_relaxed.cif,-0.2269581,Np2Ga2Si3_gen_output4_spg_63_63_struct_000024_spg63,5.857142857142857,3.681171064778608
CrystalFormer-alex20,formula_Pa(FeO2)3_gen_output5_spg_2_2_struct_000044_spg2_relaxed.cif,0.0024421364,1.115506399488923e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(FeO2)3_gen_output5_spg_2_2_struct_000044_spg2_relaxed.cif,-2.385134,Pa(FeO2)3_gen_output5_spg_2_2_struct_000044_spg2,3.8,1.1661903789690602
CrystalFormer-alex20,formula_NpAsRhO_gen_output0_spg_129_129_struct_000021_spg129_relaxed.cif,-0.00032622367,-9.698751366329833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAsRhO_gen_output0_spg_129_129_struct_000021_spg129_relaxed.cif,-1.8211263,NpAsRhO_gen_output0_spg_129_129_struct_000021_spg129,4.0,0.0
CrystalFormer-alex20,formula_PaBeCoSi2_gen_output0_spg_119_119_struct_000045_spg119_relaxed.cif,0.00030626357,-1.8571660931461884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaBeCoSi2_gen_output0_spg_119_119_struct_000045_spg119_relaxed.cif,-0.5712682,PaBeCoSi2_gen_output0_spg_119_119_struct_000045_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Nd5Tl3Pb_gen_output0_spg_193_193_struct_000043_spg193_relaxed.cif,0.00084879994,-5.660035303368814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5Tl3Pb_gen_output0_spg_193_193_struct_000043_spg193_relaxed.cif,-0.4082979,Nd5Tl3Pb_gen_output0_spg_193_193_struct_000043_spg193,7.333333333333333,1.6996731711975948
CrystalFormer-alex20,formula_NpAlO2_gen_output0_spg_152_152_struct_000004_spg152_relaxed.cif,1.002917,-0.1031524670144542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAlO2_gen_output0_spg_152_152_struct_000004_spg152_relaxed.cif,-2.613088,NpAlO2_gen_output0_spg_152_152_struct_000004_spg152,3.5,1.6583123951777
CrystalFormer-alex20,formula_Np(ZnGa)6_gen_output2_spg_71_71_struct_000047_spg71_relaxed.cif,-0.0007830411,-1.3301871941422126e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(ZnGa)6_gen_output2_spg_71_71_struct_000047_spg71_relaxed.cif,-0.071454614,Np(ZnGa)6_gen_output2_spg_71_71_struct_000047_spg71,8.615384615384615,1.7337581030130222
CrystalFormer-alex20,formula_Pa3Tl4PdO12_gen_output0_spg_229_229_struct_000087_spg229_relaxed.cif,0.0014165379,-2.319973577838914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa3Tl4PdO12_gen_output0_spg_229_229_struct_000087_spg229_relaxed.cif,-2.5799546,Pa3Tl4PdO12_gen_output0_spg_229_229_struct_000087_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_NiSnO3_gen_output5_spg_14_14_struct_000096_spg14_relaxed.cif,1.0011705,-2.986633589605245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiSnO3_gen_output5_spg_14_14_struct_000096_spg14_relaxed.cif,-1.0138477,NiSnO3_gen_output5_spg_14_14_struct_000096_spg14,2.8,1.6
CrystalFormer-alex20,formula_Np2Pd2PbSe4_gen_output0_spg_3_3_struct_000033_spg3_relaxed.cif,0.00044997782,-0.5794919093656394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Pd2PbSe4_gen_output0_spg_3_3_struct_000033_spg3_relaxed.cif,-1.1818678,Np2Pd2PbSe4_gen_output0_spg_3_3_struct_000033_spg3,3.6666666666666665,2.748737083745107
CrystalFormer-alex20,formula_PCl3F_gen_output0_spg_3_3_struct_000016_spg3_relaxed.cif,1.0011187,-16.043051817758368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PCl3F_gen_output0_spg_3_3_struct_000016_spg3_relaxed.cif,-2.0030417,PCl3F_gen_output0_spg_3_3_struct_000016_spg3,2.4,1.3564659966250538
CrystalFormer-alex20,formula_P3W2_gen_output0_spg_167_167_struct_000137_spg167_relaxed.cif,-0.00043737143,1.494175171694339e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_P3W2_gen_output0_spg_167_167_struct_000137_spg167_relaxed.cif,-0.3528421,P3W2_gen_output0_spg_167_167_struct_000137_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_NpPb4Se5_gen_output6_spg_139_139_struct_000013_spg139_relaxed.cif,-0.0008442849,-1.1736386989723469e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPb4Se5_gen_output6_spg_139_139_struct_000013_spg139_relaxed.cif,-0.76566553,NpPb4Se5_gen_output6_spg_139_139_struct_000013_spg139,5.8,0.39999999999999997
CrystalFormer-alex20,formula_Nd5CuPd2_gen_output1_spg_140_140_struct_000047_spg140_relaxed.cif,-0.0003344044,-0.8456381038317919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd5CuPd2_gen_output1_spg_140_140_struct_000047_spg140_relaxed.cif,-0.43862203,Nd5CuPd2_gen_output1_spg_140_140_struct_000047_spg140,5.25,1.6393596310755
CrystalFormer-alex20,formula_Np(Pa2Al)3_gen_output0_spg_200_200_struct_000067_spg200_relaxed.cif,0.001462169,-5.042950782235229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Pa2Al)3_gen_output0_spg_200_200_struct_000067_spg200_relaxed.cif,1.4141997,Np(Pa2Al)3_gen_output0_spg_200_200_struct_000067_spg200,2.4,1.2000000000000002
CrystalFormer-alex20,formula_NdGaGe2Pd_gen_output0_spg_119_119_struct_000136_spg119_relaxed.cif,0.00033607706,-1.287822263043096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdGaGe2Pd_gen_output0_spg_119_119_struct_000136_spg119_relaxed.cif,-0.68328786,NdGaGe2Pd_gen_output0_spg_119_119_struct_000136_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_NpNi3O4_gen_output0_spg_223_223_struct_000045_spg223_relaxed.cif,0.0013050735,-1.0338193457615237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpNi3O4_gen_output0_spg_223_223_struct_000045_spg223_relaxed.cif,-1.4044658,NpNi3O4_gen_output0_spg_223_223_struct_000045_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_NpPa4O10_gen_output1_spg_87_87_struct_000030_spg87_relaxed.cif,0.0057552382,-1.0338510951230773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPa4O10_gen_output1_spg_87_87_struct_000030_spg87_relaxed.cif,-4.0454774,NpPa4O10_gen_output1_spg_87_87_struct_000030_spg87,5.333333333333333,1.8856180831641265
CrystalFormer-alex20,formula_NdGa2CoPd_gen_output0_spg_119_119_struct_000145_spg119_relaxed.cif,-0.0008451417,-0.0096801076279058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdGa2CoPd_gen_output0_spg_119_119_struct_000145_spg119_relaxed.cif,-0.62252456,NdGa2CoPd_gen_output0_spg_119_119_struct_000145_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_PaAuSe_gen_output0_spg_29_29_struct_000002_spg29_relaxed.cif,0.00079285353,-0.8185652202062624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaAuSe_gen_output0_spg_29_29_struct_000002_spg29_relaxed.cif,-1.1584871,PaAuSe_gen_output0_spg_29_29_struct_000002_spg29,4.0,1.632993161855452
CrystalFormer-alex20,formula_Ni2Os_gen_output2_spg_141_141_struct_000000_spg141_relaxed.cif,-0.0009243302,-1.5784197702245745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni2Os_gen_output2_spg_141_141_struct_000000_spg141_relaxed.cif,0.011247903,Ni2Os_gen_output2_spg_141_141_struct_000000_spg141,12.0,0.0
CrystalFormer-alex20,formula_Np5(SiTe)2_gen_output0_spg_64_64_struct_000073_spg64_relaxed.cif,-0.0009013042,-0.4357214134702638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np5(SiTe)2_gen_output0_spg_64_64_struct_000073_spg64_relaxed.cif,-0.33466035,Np5(SiTe)2_gen_output0_spg_64_64_struct_000073_spg64,4.666666666666667,2.10818510677892
CrystalFormer-alex20,formula_PaBiO3_gen_output1_spg_4_4_struct_000027_spg4_relaxed.cif,0.9983456,-0.7739993882932655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaBiO3_gen_output1_spg_4_4_struct_000027_spg4_relaxed.cif,-3.1091561,PaBiO3_gen_output1_spg_4_4_struct_000027_spg4,2.8,1.1661903789690602
CrystalFormer-alex20,formula_Pa(Mn5Fe)2_gen_output0_spg_69_69_struct_000058_spg69_relaxed.cif,-0.0018731803,-1.759301301282381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(Mn5Fe)2_gen_output0_spg_69_69_struct_000058_spg69_relaxed.cif,-0.044997737,Pa(Mn5Fe)2_gen_output0_spg_69_69_struct_000058_spg69,6.153846153846154,4.896563219335246
CrystalFormer-alex20,formula_NpTiInO5_gen_output7_spg_15_15_struct_000057_spg15_relaxed.cif,0.9991939,-4.338636129713041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTiInO5_gen_output7_spg_15_15_struct_000057_spg15_relaxed.cif,-2.863262,NpTiInO5_gen_output7_spg_15_15_struct_000057_spg15,2.5,1.8027756377319946
CrystalFormer-alex20,formula_Nd7IrBr12_gen_output3_spg_148_148_struct_000000_spg148_relaxed.cif,0.9951987,-8.26794520919227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd7IrBr12_gen_output3_spg_148_148_struct_000000_spg148_relaxed.cif,-2.0029747,Nd7IrBr12_gen_output3_spg_148_148_struct_000000_spg148,3.9,1.1357816691600546
CrystalFormer-alex20,formula_Np(Zn2Ni)4_gen_output0_spg_139_139_struct_000138_spg139_relaxed.cif,-0.00010550395,1.0850993999673537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Zn2Ni)4_gen_output0_spg_139_139_struct_000138_spg139_relaxed.cif,-0.2145102,Np(Zn2Ni)4_gen_output0_spg_139_139_struct_000138_spg139,9.846153846153847,0.7692307692307693
CrystalFormer-alex20,formula_NpAgPb2S5_gen_output1_spg_36_36_struct_000053_spg36_relaxed.cif,1.0001667,-0.1435835626354899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAgPb2S5_gen_output1_spg_36_36_struct_000053_spg36_relaxed.cif,-1.0109851,NpAgPb2S5_gen_output1_spg_36_36_struct_000053_spg36,3.2222222222222223,1.74977952755818
CrystalFormer-alex20,formula_Np5(PdPb)2_gen_output0_spg_64_64_struct_000079_spg64_relaxed.cif,0.0018620938,-1.101648681295204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np5(PdPb)2_gen_output0_spg_64_64_struct_000079_spg64_relaxed.cif,0.104492664,Np5(PdPb)2_gen_output0_spg_64_64_struct_000079_spg64,4.0,3.6514837167011076
CrystalFormer-alex20,formula_Pa(FeGe)3_gen_output4_spg_160_160_struct_000058_spg160_relaxed.cif,-0.0010587126,-2.475760408358398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(FeGe)3_gen_output4_spg_160_160_struct_000058_spg160_relaxed.cif,-0.30386668,Pa(FeGe)3_gen_output4_spg_160_160_struct_000058_spg160,4.285714285714286,0.6998542122237651
CrystalFormer-alex20,formula_Pa2Be4OsPt3_gen_output1_spg_115_115_struct_000058_spg115_relaxed.cif,-0.00034186617,-1.6096838622096392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Be4OsPt3_gen_output1_spg_115_115_struct_000058_spg115_relaxed.cif,-0.6820296,Pa2Be4OsPt3_gen_output1_spg_115_115_struct_000058_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_NpAsSe_gen_output8_spg_62_62_struct_000059_spg62_relaxed.cif,-0.0010133386,-1.0172264449281405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAsSe_gen_output8_spg_62_62_struct_000059_spg62_relaxed.cif,-1.0566888,NpAsSe_gen_output8_spg_62_62_struct_000059_spg62,5.333333333333333,2.8674417556808756
CrystalFormer-alex20,formula_NpMnCo_gen_output1_spg_4_4_struct_000037_spg4_relaxed.cif,-0.0005319193,-0.493985580022832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpMnCo_gen_output1_spg_4_4_struct_000037_spg4_relaxed.cif,0.08859527,NpMnCo_gen_output1_spg_4_4_struct_000037_spg4,8.0,0.0
CrystalFormer-alex20,formula_PaBIr2_gen_output0_spg_180_180_struct_000045_spg180_relaxed.cif,-0.00056800246,-0.7397790302189144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaBIr2_gen_output0_spg_180_180_struct_000045_spg180_relaxed.cif,-0.86306345,PaBIr2_gen_output0_spg_180_180_struct_000045_spg180,5.5,4.9749371855331
CrystalFormer-alex20,formula_PaFeH9_gen_output0_spg_146_146_struct_000098_spg146_relaxed.cif,-0.0006086007,-1.990755933432148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeH9_gen_output0_spg_146_146_struct_000098_spg146_relaxed.cif,-0.27725586,PaFeH9_gen_output0_spg_146_146_struct_000098_spg146,3.272727272727273,2.7990553306073913
CrystalFormer-alex20,formula_NiTe4Rh_gen_output0_spg_109_109_struct_000112_spg109_relaxed.cif,-0.0009747483,-1.3237584221356815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiTe4Rh_gen_output0_spg_109_109_struct_000112_spg109_relaxed.cif,-0.55191624,NiTe4Rh_gen_output0_spg_109_109_struct_000112_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Pa4C3S_gen_output0_spg_13_13_struct_000045_spg13_relaxed.cif,-0.00039518625,-8.346867957059598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4C3S_gen_output0_spg_13_13_struct_000045_spg13_relaxed.cif,-0.7932869,Pa4C3S_gen_output0_spg_13_13_struct_000045_spg13,5.75,0.4330127018922193
CrystalFormer-alex20,formula_NdCu3Ge2_gen_output2_spg_194_194_struct_000039_spg194_relaxed.cif,-6.755814e-05,-1.0696675891978356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdCu3Ge2_gen_output2_spg_194_194_struct_000039_spg194_relaxed.cif,-0.4186761,NdCu3Ge2_gen_output2_spg_194_194_struct_000039_spg194,7.666666666666667,3.2998316455372216
CrystalFormer-alex20,formula_Np3Te4Se3_gen_output1_spg_220_220_struct_000047_spg220_relaxed.cif,0.00078450143,-0.988663896678868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3Te4Se3_gen_output1_spg_220_220_struct_000047_spg220_relaxed.cif,-1.2335156,Np3Te4Se3_gen_output1_spg_220_220_struct_000047_spg220,7.2,0.9797958971132712
CrystalFormer-alex20,formula_NpNiO2_gen_output0_spg_152_152_struct_000009_spg152_relaxed.cif,1.0018305,-0.9813474557239672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpNiO2_gen_output0_spg_152_152_struct_000009_spg152_relaxed.cif,-2.1325645,NpNiO2_gen_output0_spg_152_152_struct_000009_spg152,4.0,0.0
CrystalFormer-alex20,formula_Np(Ge5Pd)2_gen_output0_spg_21_21_struct_000009_spg21_relaxed.cif,-0.00088587403,-1.0117758963506436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Ge5Pd)2_gen_output0_spg_21_21_struct_000009_spg21_relaxed.cif,-0.11009568,Np(Ge5Pd)2_gen_output0_spg_21_21_struct_000009_spg21,5.076923076923077,3.2690045170578115
CrystalFormer-alex20,formula_NdCuPd2_gen_output0_spg_59_59_struct_000041_spg59_relaxed.cif,-0.00029407442,-0.0916950799555219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdCuPd2_gen_output0_spg_59_59_struct_000041_spg59_relaxed.cif,-0.6406093,NdCuPd2_gen_output0_spg_59_59_struct_000041_spg59,7.5,2.598076211353316
CrystalFormer-alex20,formula_NpAlIn2O8_gen_output0_spg_10_10_struct_000065_spg10_relaxed.cif,0.99737763,-2.165523898044724e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAlIn2O8_gen_output0_spg_10_10_struct_000065_spg10_relaxed.cif,-2.5977821,NpAlIn2O8_gen_output0_spg_10_10_struct_000065_spg10,3.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_NdMnAs_gen_output0_spg_109_109_struct_000018_spg109_relaxed.cif,-0.001778353,-0.112244791225932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdMnAs_gen_output0_spg_109_109_struct_000018_spg109_relaxed.cif,-0.73126423,NdMnAs_gen_output0_spg_109_109_struct_000018_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Np(Te3Pb)2_gen_output0_spg_146_146_struct_000090_spg146_relaxed.cif,9.122118e-05,-0.0055861643501624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Te3Pb)2_gen_output0_spg_146_146_struct_000090_spg146_relaxed.cif,-0.6843269,Np(Te3Pb)2_gen_output0_spg_146_146_struct_000090_spg146,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_NdMnOs_gen_output2_spg_74_74_struct_000033_spg74_relaxed.cif,-0.0010880791,-1.2286528975408257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdMnOs_gen_output2_spg_74_74_struct_000033_spg74_relaxed.cif,-0.028378427,NdMnOs_gen_output2_spg_74_74_struct_000033_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Pa(Fe3C2)2_gen_output0_spg_121_121_struct_000155_spg121_relaxed.cif,-8.571893e-05,-3.7582079553765055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(Fe3C2)2_gen_output0_spg_121_121_struct_000155_spg121_relaxed.cif,0.09917256,Pa(Fe3C2)2_gen_output0_spg_121_121_struct_000155_spg121,5.454545454545454,2.5712973861329
CrystalFormer-alex20,formula_Np3CuSe5_gen_output0_spg_36_36_struct_000010_spg36_relaxed.cif,-0.00019503012,-9.86977240695067e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3CuSe5_gen_output0_spg_36_36_struct_000010_spg36_relaxed.cif,-1.1868706,Np3CuSe5_gen_output0_spg_36_36_struct_000010_spg36,4.444444444444445,2.543449587168799
CrystalFormer-alex20,formula_PaCoTe2O_gen_output3_spg_129_129_struct_000033_spg129_relaxed.cif,-0.00054366887,-6.521758892486226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaCoTe2O_gen_output3_spg_129_129_struct_000033_spg129_relaxed.cif,-1.5559682,PaCoTe2O_gen_output3_spg_129_129_struct_000033_spg129,4.0,1.6733200530681511
CrystalFormer-alex20,formula_Pa2InTc_gen_output1_spg_123_123_struct_000064_spg123_relaxed.cif,0.0006170273,-9.06930818878424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2InTc_gen_output1_spg_123_123_struct_000064_spg123_relaxed.cif,-0.21716413,Pa2InTc_gen_output1_spg_123_123_struct_000064_spg123,10.0,2.0
CrystalFormer-alex20,formula_NdThCo2_gen_output0_spg_26_26_struct_000070_spg26_relaxed.cif,-0.0005595125,-0.3179736908303539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdThCo2_gen_output0_spg_26_26_struct_000070_spg26_relaxed.cif,-0.22475296,NdThCo2_gen_output0_spg_26_26_struct_000070_spg26,5.25,0.82915619758885
CrystalFormer-alex20,formula_Np2(AlGa)3_gen_output0_spg_47_47_struct_000045_spg47_relaxed.cif,-0.00010431558,-6.098285337711616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2(AlGa)3_gen_output0_spg_47_47_struct_000045_spg47_relaxed.cif,-0.1501962,Np2(AlGa)3_gen_output0_spg_47_47_struct_000045_spg47,12.0,0.0
CrystalFormer-alex20,formula_NpTe4Pb_gen_output0_spg_125_125_struct_000015_spg125_relaxed.cif,0.0003135167,-0.6549631741605532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTe4Pb_gen_output0_spg_125_125_struct_000015_spg125_relaxed.cif,-0.76435935,NpTe4Pb_gen_output0_spg_125_125_struct_000015_spg125,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Np(TcB)4_gen_output0_spg_86_86_struct_000007_spg86_relaxed.cif,-0.00015227869,-1.2913290538193911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(TcB)4_gen_output0_spg_86_86_struct_000007_spg86_relaxed.cif,-0.41278443,Np(TcB)4_gen_output0_spg_86_86_struct_000007_spg86,4.0,3.39934634239519
CrystalFormer-alex20,formula_Pa4Sn3Au_gen_output0_spg_25_25_struct_000031_spg25_relaxed.cif,0.0014428049,-0.461410425087557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4Sn3Au_gen_output0_spg_25_25_struct_000031_spg25_relaxed.cif,-0.3096138,Pa4Sn3Au_gen_output0_spg_25_25_struct_000031_spg25,5.875,1.6909686573085854
CrystalFormer-alex20,formula_NdGa6_gen_output0_spg_125_125_struct_000024_spg125_relaxed.cif,8.568168e-08,-1.0981427105082602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdGa6_gen_output0_spg_125_125_struct_000024_spg125_relaxed.cif,-0.34004307,NdGa6_gen_output0_spg_125_125_struct_000024_spg125,4.857142857142857,3.0438965360946453
CrystalFormer-alex20,formula_NpTiAlIn_gen_output1_spg_47_47_struct_000013_spg47_relaxed.cif,-1.6354024e-05,-1.0739355697248405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTiAlIn_gen_output1_spg_47_47_struct_000013_spg47_relaxed.cif,-0.03009595,NpTiAlIn_gen_output1_spg_47_47_struct_000013_spg47,12.0,0.0
CrystalFormer-alex20,formula_NpTeSe_gen_output0_spg_9_9_struct_000002_spg9_relaxed.cif,0.99485826,-0.0084412801306578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTeSe_gen_output0_spg_9_9_struct_000002_spg9_relaxed.cif,-0.9872043,NpTeSe_gen_output0_spg_9_9_struct_000002_spg9,2.0,1.1547005383792515
CrystalFormer-alex20,formula_Pa2Al2Cd_gen_output0_spg_127_127_struct_000190_spg127_relaxed.cif,0.0011485815,-7.006849543743261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Al2Cd_gen_output0_spg_127_127_struct_000190_spg127_relaxed.cif,-0.09160244,Pa2Al2Cd_gen_output0_spg_127_127_struct_000190_spg127,4.8,1.8330302779823362
CrystalFormer-alex20,formula_NdIr5_gen_output0_spg_47_47_struct_000014_spg47_relaxed.cif,-0.00025887787,-1.7907104014060542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdIr5_gen_output0_spg_47_47_struct_000014_spg47_relaxed.cif,-0.33280146,NdIr5_gen_output0_spg_47_47_struct_000014_spg47,7.0,1.0
CrystalFormer-alex20,formula_Np2Zn3Ge_gen_output1_spg_25_25_struct_000038_spg25_relaxed.cif,-0.000467211,-2.877075745993694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Zn3Ge_gen_output1_spg_25_25_struct_000038_spg25_relaxed.cif,-0.043238282,Np2Zn3Ge_gen_output1_spg_25_25_struct_000038_spg25,7.333333333333333,2.494438257849294
CrystalFormer-alex20,formula_NdY(HoIn)2_gen_output0_spg_26_26_struct_000034_spg26_relaxed.cif,-6.734952e-05,-7.141826527898276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdY(HoIn)2_gen_output0_spg_26_26_struct_000034_spg26_relaxed.cif,-0.37079114,NdY(HoIn)2_gen_output0_spg_26_26_struct_000034_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_Np2MnCoAs2_gen_output0_spg_72_72_struct_000073_spg72_relaxed.cif,-0.00068015605,-0.5221519095315648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2MnCoAs2_gen_output0_spg_72_72_struct_000073_spg72_relaxed.cif,-0.4174881,Np2MnCoAs2_gen_output0_spg_72_72_struct_000073_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_NpAl2F6_gen_output0_spg_162_162_struct_000041_spg162_relaxed.cif,0.9992899,-7.494598523416964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAl2F6_gen_output0_spg_162_162_struct_000041_spg162_relaxed.cif,-2.9397154,NpAl2F6_gen_output0_spg_162_162_struct_000041_spg162,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Ni2PO2_gen_output0_spg_109_109_struct_000070_spg109_relaxed.cif,0.007950295,-2.0181023849928112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni2PO2_gen_output0_spg_109_109_struct_000070_spg109_relaxed.cif,-0.6887895,Ni2PO2_gen_output0_spg_109_109_struct_000070_spg109,1.2,0.4
CrystalFormer-alex20,formula_Ni6AgRh_gen_output1_spg_187_187_struct_000016_spg187_relaxed.cif,0.00040695816,-9.989621442537245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni6AgRh_gen_output1_spg_187_187_struct_000016_spg187_relaxed.cif,0.07498661,Ni6AgRh_gen_output1_spg_187_187_struct_000016_spg187,11.25,0.9682458365518543
CrystalFormer-alex20,formula_NdMgGaPt2_gen_output0_spg_119_119_struct_000118_spg119_relaxed.cif,-0.0007855408,-0.0353090488815492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdMgGaPt2_gen_output0_spg_119_119_struct_000118_spg119_relaxed.cif,-0.9463136,NdMgGaPt2_gen_output0_spg_119_119_struct_000118_spg119,5.2,1.4696938456699067
CrystalFormer-alex20,formula_Ni10Ge3PdPt3_gen_output0_spg_190_190_struct_000011_spg190_relaxed.cif,0.00020406395,-1.4970953632361603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni10Ge3PdPt3_gen_output0_spg_190_190_struct_000011_spg190_relaxed.cif,-0.2089661,Ni10Ge3PdPt3_gen_output0_spg_190_190_struct_000011_spg190,6.235294117647059,1.8638799432652773
CrystalFormer-alex20,formula_PaFe3_gen_output0_spg_221_221_struct_000078_spg221_relaxed.cif,-0.0002329722,6.292678013054198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFe3_gen_output0_spg_221_221_struct_000078_spg221_relaxed.cif,-0.14119187,PaFe3_gen_output0_spg_221_221_struct_000078_spg221,12.0,0.0
CrystalFormer-alex20,formula_NpPd6Pb_gen_output0_spg_200_200_struct_000046_spg200_relaxed.cif,0.0001468733,-1.0626631048755169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPd6Pb_gen_output0_spg_200_200_struct_000046_spg200_relaxed.cif,-0.41011077,NpPd6Pb_gen_output0_spg_200_200_struct_000046_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_NdVSb3_gen_output0_spg_57_57_struct_000002_spg57_relaxed.cif,0.0001688227,3.93721606480992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdVSb3_gen_output0_spg_57_57_struct_000002_spg57_relaxed.cif,-0.5994634,NdVSb3_gen_output0_spg_57_57_struct_000002_spg57,6.2,3.1240998703626612
CrystalFormer-alex20,formula_NiS2_gen_output0_spg_205_205_struct_000015_spg205_relaxed.cif,-0.001712434,-2.174083715856881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiS2_gen_output0_spg_205_205_struct_000015_spg205_relaxed.cif,-0.56778675,NiS2_gen_output0_spg_205_205_struct_000015_spg205,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_NdSm(DyTl)2_gen_output0_spg_26_26_struct_000009_spg26_relaxed.cif,4.207343e-05,-7.268177616935711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdSm(DyTl)2_gen_output0_spg_26_26_struct_000009_spg26_relaxed.cif,-0.30083868,NdSm(DyTl)2_gen_output0_spg_26_26_struct_000009_spg26,7.333333333333333,1.9720265943665387
CrystalFormer-alex20,formula_NpAlInO6_gen_output3_spg_74_74_struct_000073_spg74_relaxed.cif,1.0015843,-2.503051837629166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAlInO6_gen_output3_spg_74_74_struct_000073_spg74_relaxed.cif,-2.8982854,NpAlInO6_gen_output3_spg_74_74_struct_000073_spg74,2.7777777777777777,1.133115447465063
CrystalFormer-alex20,formula_NpPa2Ti(BiH)4_gen_output0_spg_84_84_struct_000020_spg84_relaxed.cif,-0.0005927123,-1.628585038830723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPa2Ti(BiH)4_gen_output0_spg_84_84_struct_000020_spg84_relaxed.cif,-0.30920148,NpPa2Ti(BiH)4_gen_output0_spg_84_84_struct_000020_spg84,5.0,2.1984843263788196
CrystalFormer-alex20,formula_P2Se2O5_gen_output0_spg_150_150_struct_000029_spg150_relaxed.cif,0.0010756813,-2.0081402181712344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_P2Se2O5_gen_output0_spg_150_150_struct_000029_spg150_relaxed.cif,-1.0992999,P2Se2O5_gen_output0_spg_150_150_struct_000029_spg150,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_NpTlAsO5_gen_output1_spg_15_15_struct_000043_spg15_relaxed.cif,0.99936795,-2.331635898317993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTlAsO5_gen_output1_spg_15_15_struct_000043_spg15_relaxed.cif,-2.3429835,NpTlAsO5_gen_output1_spg_15_15_struct_000043_spg15,1.375,0.4841229182759271
CrystalFormer-alex20,formula_NdInSe3_gen_output0_spg_40_40_struct_000004_spg40_relaxed.cif,0.9992142,-0.1529907983389797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdInSe3_gen_output0_spg_40_40_struct_000004_spg40_relaxed.cif,-1.2702276,NdInSe3_gen_output0_spg_40_40_struct_000004_spg40,2.8,1.9390719429665315
CrystalFormer-alex20,formula_Np2Ge3Ir2_gen_output5_spg_63_63_struct_000033_spg63_relaxed.cif,0.00054178387,-1.4017702949811196e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Ge3Ir2_gen_output5_spg_63_63_struct_000033_spg63_relaxed.cif,-0.4285134,Np2Ge3Ir2_gen_output5_spg_63_63_struct_000033_spg63,5.857142857142857,3.1815796359028696
CrystalFormer-alex20,formula_Pa4AlAu_gen_output0_spg_97_97_struct_000028_spg97_relaxed.cif,0.00076730177,-0.2302146381980583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4AlAu_gen_output0_spg_97_97_struct_000028_spg97_relaxed.cif,-0.16549034,Pa4AlAu_gen_output0_spg_97_97_struct_000028_spg97,4.0,1.4142135623730951
CrystalFormer-alex20,formula_NpH2Rh_gen_output0_spg_154_154_struct_000016_spg154_relaxed.cif,-0.0009927973,-1.540941937204734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpH2Rh_gen_output0_spg_154_154_struct_000016_spg154_relaxed.cif,-0.31351548,NpH2Rh_gen_output0_spg_154_154_struct_000016_spg154,3.0,2.9154759474226504
CrystalFormer-alex20,formula_Pa4TcIr2_gen_output0_spg_122_122_struct_000184_spg122_relaxed.cif,0.0007371083,5.000868109669059e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4TcIr2_gen_output0_spg_122_122_struct_000184_spg122_relaxed.cif,-0.6174027,Pa4TcIr2_gen_output0_spg_122_122_struct_000184_spg122,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Np(AlNi)2_gen_output0_spg_139_139_struct_000172_spg139_relaxed.cif,5.4273754e-05,-0.5626988706964725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(AlNi)2_gen_output0_spg_139_139_struct_000172_spg139_relaxed.cif,-0.40557528,Np(AlNi)2_gen_output0_spg_139_139_struct_000172_spg139,5.2,1.4696938456699067
CrystalFormer-alex20,formula_Np2UPd2Pb_gen_output4_spg_11_11_struct_000008_spg11_relaxed.cif,0.0010935031,-2.664882465777157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2UPd2Pb_gen_output4_spg_11_11_struct_000008_spg11_relaxed.cif,-0.022172391,Np2UPd2Pb_gen_output4_spg_11_11_struct_000008_spg11,4.833333333333333,3.435921354681384
CrystalFormer-alex20,formula_Ni(RhPb)2_gen_output1_spg_9_9_struct_000012_spg9_relaxed.cif,-0.000771977,-0.7318643070077109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni(RhPb)2_gen_output1_spg_9_9_struct_000012_spg9_relaxed.cif,0.016568393,Ni(RhPb)2_gen_output1_spg_9_9_struct_000012_spg9,7.0,0.8944271909999159
CrystalFormer-alex20,formula_NpCoP_gen_output0_spg_198_198_struct_000025_spg198_relaxed.cif,9.838492e-06,-0.3476961679277985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpCoP_gen_output0_spg_198_198_struct_000025_spg198_relaxed.cif,-0.6824542,NpCoP_gen_output0_spg_198_198_struct_000025_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_NpPa2AlO8_gen_output2_spg_5_5_struct_000045_spg5_relaxed.cif,0.99909115,-0.0404661831209989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPa2AlO8_gen_output2_spg_5_5_struct_000045_spg5_relaxed.cif,-3.7860415,NpPa2AlO8_gen_output2_spg_5_5_struct_000045_spg5,3.3333333333333335,2.211083193570267
CrystalFormer-alex20,formula_NpPb_gen_output8_spg_221_221_struct_000081_spg221_relaxed.cif,-0.00019311532,-2.061838249784226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPb_gen_output8_spg_221_221_struct_000081_spg221_relaxed.cif,0.27419227,NpPb_gen_output8_spg_221_221_struct_000081_spg221,8.0,0.0
CrystalFormer-alex20,formula_NdYTmCu_gen_output1_spg_99_99_struct_000003_spg99_relaxed.cif,0.00048405677,-4.562591193935287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdYTmCu_gen_output1_spg_99_99_struct_000003_spg99_relaxed.cif,-0.13040872,NdYTmCu_gen_output1_spg_99_99_struct_000003_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_PaBe2CuS4_gen_output1_spg_10_10_struct_000095_spg10_relaxed.cif,-0.0007996261,-6.407698976148826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaBe2CuS4_gen_output1_spg_10_10_struct_000095_spg10_relaxed.cif,-1.1960049,PaBe2CuS4_gen_output1_spg_10_10_struct_000095_spg10,3.25,1.299038105676658
CrystalFormer-alex20,formula_PaFeP_gen_output2_spg_187_187_struct_000060_spg187_relaxed.cif,-9.614974e-05,-2.511133990513502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeP_gen_output2_spg_187_187_struct_000060_spg187_relaxed.cif,-1.0301578,PaFeP_gen_output2_spg_187_187_struct_000060_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_NpZnGa_gen_output12_spg_194_194_struct_000053_spg194_relaxed.cif,-0.00033531338,-1.6567728279191245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpZnGa_gen_output12_spg_194_194_struct_000053_spg194_relaxed.cif,-0.08216458,NpZnGa_gen_output12_spg_194_194_struct_000053_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_NpI2_gen_output0_spg_41_41_struct_000004_spg41_relaxed.cif,-0.0016134828,-1.072761935843478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpI2_gen_output0_spg_41_41_struct_000004_spg41_relaxed.cif,-0.46554017,NpI2_gen_output0_spg_41_41_struct_000004_spg41,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ni3HPt_gen_output1_spg_123_123_struct_000078_spg123_relaxed.cif,-0.0011142641,-1.4079682550062978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Ni3HPt_gen_output1_spg_123_123_struct_000078_spg123_relaxed.cif,-0.10304579,Ni3HPt_gen_output1_spg_123_123_struct_000078_spg123,4.8,3.919183588453085
CrystalFormer-alex20,formula_NiPb3_gen_output0_spg_182_182_struct_000002_spg182_relaxed.cif,0.00015390664,-0.4770702793513402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiPb3_gen_output0_spg_182_182_struct_000002_spg182_relaxed.cif,0.02610764,NiPb3_gen_output0_spg_182_182_struct_000002_spg182,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Os5Ru_gen_output0_spg_38_38_struct_000056_spg38_relaxed.cif,-0.002577737,-9.622933069453241e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Os5Ru_gen_output0_spg_38_38_struct_000056_spg38_relaxed.cif,0.0075716823,Os5Ru_gen_output0_spg_38_38_struct_000056_spg38,12.0,0.0
CrystalFormer-alex20,formula_NpTc_gen_output0_spg_19_19_struct_000060_spg19_relaxed.cif,0.0011301786,-8.747936925135009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTc_gen_output0_spg_19_19_struct_000060_spg19_relaxed.cif,0.023526296,NpTc_gen_output0_spg_19_19_struct_000060_spg19,4.5,1.118033988749895
CrystalFormer-alex20,formula_NpHgAs_gen_output0_spg_109_109_struct_000128_spg109_relaxed.cif,-0.0015300922,-0.1707067205682344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpHgAs_gen_output0_spg_109_109_struct_000128_spg109_relaxed.cif,-0.1729352,NpHgAs_gen_output0_spg_109_109_struct_000128_spg109,3.6666666666666665,0.4714045207910317
CrystalFormer-alex20,formula_NpIn3Se4_gen_output1_spg_31_31_struct_000036_spg31_relaxed.cif,0.0012927838,-1.362875180750548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpIn3Se4_gen_output1_spg_31_31_struct_000036_spg31_relaxed.cif,-0.9673159,NpIn3Se4_gen_output1_spg_31_31_struct_000036_spg31,5.5,0.7071067811865476
CrystalFormer-alex20,formula_NdSmAu2_gen_output1_spg_6_6_struct_000000_spg6_relaxed.cif,-9.870157e-05,2.2263358710728684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdSmAu2_gen_output1_spg_6_6_struct_000000_spg6_relaxed.cif,-0.79820025,NdSmAu2_gen_output1_spg_6_6_struct_000000_spg6,8.0,1.0
CrystalFormer-alex20,formula_Pa(FeO3)2_gen_output0_spg_162_162_struct_000036_spg162_relaxed.cif,0.0017683357,-3.215430969142542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(FeO3)2_gen_output0_spg_162_162_struct_000036_spg162_relaxed.cif,-2.3940341,Pa(FeO3)2_gen_output0_spg_162_162_struct_000036_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Np(Ni2Ge)2_gen_output1_spg_136_136_struct_000035_spg136_relaxed.cif,-0.00018972158,3.54782136050243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(Ni2Ge)2_gen_output1_spg_136_136_struct_000035_spg136_relaxed.cif,-0.35017264,Np(Ni2Ge)2_gen_output1_spg_136_136_struct_000035_spg136,8.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_NpPbO3_gen_output0_spg_161_161_struct_000069_spg161_relaxed.cif,1.0005192,-0.0416111730717652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPbO3_gen_output0_spg_161_161_struct_000069_spg161_relaxed.cif,-2.7757666,NpPbO3_gen_output0_spg_161_161_struct_000069_spg161,3.6,1.9595917942265426
CrystalFormer-alex20,formula_NiP_gen_output0_spg_131_131_struct_000006_spg131_relaxed.cif,-0.0013992749,-3.252603722378064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NiP_gen_output0_spg_131_131_struct_000006_spg131_relaxed.cif,-0.13411057,NiP_gen_output0_spg_131_131_struct_000006_spg131,4.0,0.0
CrystalFormer-alex20,formula_NdDy2CuSe5_gen_output0_spg_36_36_struct_000009_spg36_relaxed.cif,0.99798584,-0.8042670473257028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdDy2CuSe5_gen_output0_spg_36_36_struct_000009_spg36_relaxed.cif,-1.735577,NdDy2CuSe5_gen_output0_spg_36_36_struct_000009_spg36,4.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Pa(SnSe2)3_gen_output2_spg_11_11_struct_000052_spg11_relaxed.cif,0.0005478896,-1.491909716812449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa(SnSe2)3_gen_output2_spg_11_11_struct_000052_spg11_relaxed.cif,-1.0213133,Pa(SnSe2)3_gen_output2_spg_11_11_struct_000052_spg11,3.1,1.445683229480096
CrystalFormer-alex20,formula_Np2Pb3_gen_output0_spg_213_213_struct_000005_spg213_relaxed.cif,-0.0005056299,-4.006252178984792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2Pb3_gen_output0_spg_213_213_struct_000005_spg213_relaxed.cif,0.14775544,Np2Pb3_gen_output0_spg_213_213_struct_000005_spg213,9.6,2.9393876913398134
CrystalFormer-alex20,formula_NpTiIn3_gen_output0_spg_174_174_struct_000027_spg174_relaxed.cif,-9.37134e-05,-1.041096470390004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpTiIn3_gen_output0_spg_174_174_struct_000027_spg174_relaxed.cif,0.29405403,NpTiIn3_gen_output0_spg_174_174_struct_000027_spg174,5.6,1.9595917942265424
CrystalFormer-alex20,formula_Np3Mn(BO3)4_gen_output0_spg_155_155_struct_000036_spg155_relaxed.cif,1.0008641,-2.919614947264968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np3Mn(BO3)4_gen_output0_spg_155_155_struct_000036_spg155_relaxed.cif,-2.9859357,Np3Mn(BO3)4_gen_output0_spg_155_155_struct_000036_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_NpRh3_gen_output0_spg_223_223_struct_000048_spg223_relaxed.cif,-0.0009730756,-1.6991191826808651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpRh3_gen_output0_spg_223_223_struct_000048_spg223_relaxed.cif,-0.23207113,NpRh3_gen_output0_spg_223_223_struct_000048_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Pa3Tc3Sn_gen_output0_spg_176_176_struct_000180_spg176_relaxed.cif,0.0005732477,-8.053945671976016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa3Tc3Sn_gen_output0_spg_176_176_struct_000180_spg176_relaxed.cif,-0.30982846,Pa3Tc3Sn_gen_output0_spg_176_176_struct_000180_spg176,6.0,2.6186146828319083
CrystalFormer-alex20,formula_NpPd3Rh2_gen_output1_spg_191_191_struct_000071_spg191_relaxed.cif,-0.00022808462,-1.9951965161068608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPd3Rh2_gen_output1_spg_191_191_struct_000071_spg191_relaxed.cif,-0.21379638,NpPd3Rh2_gen_output1_spg_191_191_struct_000071_spg191,7.0,1.0
CrystalFormer-alex20,formula_Pa3Tl4SnO12_gen_output1_spg_229_229_struct_000025_spg229_relaxed.cif,1.0053829,-1.507160149013704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa3Tl4SnO12_gen_output1_spg_229_229_struct_000025_spg229_relaxed.cif,-2.791727,Pa3Tl4SnO12_gen_output1_spg_229_229_struct_000025_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Pa2SnPt16_gen_output4_spg_160_160_struct_000010_spg160_relaxed.cif,-0.0011824109,-2.800770050284684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2SnPt16_gen_output4_spg_160_160_struct_000010_spg160_relaxed.cif,-0.52605593,Pa2SnPt16_gen_output4_spg_160_160_struct_000010_spg160,7.315789473684211,2.249037959918052
CrystalFormer-alex20,formula_Pa2Al2Co15_gen_output4_spg_166_166_struct_000007_spg166_relaxed.cif,-0.0009116009,-9.118027472666042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa2Al2Co15_gen_output4_spg_166_166_struct_000007_spg166_relaxed.cif,-0.26397932,Pa2Al2Co15_gen_output4_spg_166_166_struct_000007_spg166,9.68421052631579,1.8368345649068578
CrystalFormer-alex20,formula_NpAl2_gen_output4_spg_62_62_struct_000070_spg62_relaxed.cif,0.0005720481,-1.1574714946101345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAl2_gen_output4_spg_62_62_struct_000070_spg62_relaxed.cif,-0.08900684,NpAl2_gen_output4_spg_62_62_struct_000070_spg62,6.0,1.4142135623730951
CrystalFormer-alex20,formula_Pa4Co7Ge6_gen_output1_spg_229_229_struct_000003_spg229_relaxed.cif,-0.0008202903,-1.393129491252657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Pa4Co7Ge6_gen_output1_spg_229_229_struct_000003_spg229_relaxed.cif,-0.54403704,Pa4Co7Ge6_gen_output1_spg_229_229_struct_000003_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_NpSiPd_gen_output2_spg_194_194_struct_000079_spg194_relaxed.cif,0.0013679005,-2.1781674002240825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpSiPd_gen_output2_spg_194_194_struct_000079_spg194_relaxed.cif,-0.22248626,NpSiPd_gen_output2_spg_194_194_struct_000079_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_PaAl3Au_gen_output7_spg_62_62_struct_000024_spg62_relaxed.cif,0.0013696998,-1.221518545396251e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaAl3Au_gen_output7_spg_62_62_struct_000024_spg62_relaxed.cif,-0.40531826,PaAl3Au_gen_output7_spg_62_62_struct_000024_spg62,5.4,2.4166091947189146
CrystalFormer-alex20,formula_NpAlO3_gen_output0_spg_161_161_struct_000078_spg161_relaxed.cif,0.99668515,-0.5051379292439566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpAlO3_gen_output0_spg_161_161_struct_000078_spg161_relaxed.cif,-3.2726705,NpAlO3_gen_output0_spg_161_161_struct_000078_spg161,4.2,2.85657137141714
CrystalFormer-alex20,formula_NpRe2_gen_output3_spg_227_227_struct_000056_spg227_relaxed.cif,0.0020456053,-0.6061217006236213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpRe2_gen_output3_spg_227_227_struct_000056_spg227_relaxed.cif,0.09495777,NpRe2_gen_output3_spg_227_227_struct_000056_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_NpO_gen_output0_spg_182_182_struct_000053_spg182_relaxed.cif,-0.00062123686,-1.6726085214171097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpO_gen_output0_spg_182_182_struct_000053_spg182_relaxed.cif,-2.7910194,NpO_gen_output0_spg_182_182_struct_000053_spg182,6.0,0.0
CrystalFormer-alex20,formula_PaMn8Fe3_gen_output1_spg_156_156_struct_000021_spg156_relaxed.cif,-0.0022836104,-0.7459733956041532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaMn8Fe3_gen_output1_spg_156_156_struct_000021_spg156_relaxed.cif,-0.06236197,PaMn8Fe3_gen_output1_spg_156_156_struct_000021_spg156,8.166666666666666,3.9334745737353156
CrystalFormer-alex20,formula_Np(SiPt)4_gen_output0_spg_87_87_struct_000082_spg87_relaxed.cif,0.00012886152,-0.8224493416825962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np(SiPt)4_gen_output0_spg_87_87_struct_000082_spg87_relaxed.cif,-0.7190913,Np(SiPt)4_gen_output0_spg_87_87_struct_000082_spg87,5.777777777777778,0.9162456945817024
CrystalFormer-alex20,formula_NdPIr_gen_output0_spg_198_198_struct_000094_spg198_relaxed.cif,-0.0005382076,-0.036117055762339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdPIr_gen_output0_spg_198_198_struct_000094_spg198_relaxed.cif,-1.2082387,NdPIr_gen_output0_spg_198_198_struct_000094_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_NdEuTm_gen_output0_spg_107_107_struct_000167_spg107_relaxed.cif,0.00036056712,-0.0073940928580727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdEuTm_gen_output0_spg_107_107_struct_000167_spg107_relaxed.cif,-0.0048782676,NdEuTm_gen_output0_spg_107_107_struct_000167_spg107,12.0,0.0
CrystalFormer-alex20,formula_Nd6Al2Co_gen_output1_spg_189_189_struct_000058_spg189_relaxed.cif,-0.00019435585,-1.06204502142345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Nd6Al2Co_gen_output1_spg_189_189_struct_000058_spg189_relaxed.cif,-0.21078737,Nd6Al2Co_gen_output1_spg_189_189_struct_000058_spg189,5.0,2.581988897471611
CrystalFormer-alex20,formula_NpPbF6_gen_output0_spg_132_132_struct_000000_spg132_relaxed.cif,1.0000513,-0.8228435332940194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPbF6_gen_output0_spg_132_132_struct_000000_spg132_relaxed.cif,-3.4306314,NpPbF6_gen_output0_spg_132_132_struct_000000_spg132,2.0,1.8027756377319946
CrystalFormer-alex20,formula_PaFeSi2Ir_gen_output1_spg_119_119_struct_000003_spg119_relaxed.cif,0.00021586567,-0.0543259363943606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_PaFeSi2Ir_gen_output1_spg_119_119_struct_000003_spg119_relaxed.cif,-0.79438555,PaFeSi2Ir_gen_output1_spg_119_119_struct_000003_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Np5(PdRh2)2_gen_output0_spg_157_157_struct_000019_spg157_relaxed.cif,4.8797578e-05,-1.2502625565853065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np5(PdRh2)2_gen_output0_spg_157_157_struct_000019_spg157_relaxed.cif,-0.25376374,Np5(PdRh2)2_gen_output0_spg_157_157_struct_000019_spg157,6.545454545454546,4.397595135435572
CrystalFormer-alex20,formula_NdThPdRh_gen_output1_spg_38_38_struct_000045_spg38_relaxed.cif,0.00030195713,-0.0298312887244994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdThPdRh_gen_output1_spg_38_38_struct_000045_spg38_relaxed.cif,-0.83362365,NdThPdRh_gen_output1_spg_38_38_struct_000045_spg38,6.0,1.0
CrystalFormer-alex20,formula_NdGa2F8_gen_output0_spg_97_97_struct_000032_spg97_relaxed.cif,1.0010209,-5.8074931442804445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NdGa2F8_gen_output0_spg_97_97_struct_000032_spg97_relaxed.cif,-3.4627366,NdGa2F8_gen_output0_spg_97_97_struct_000032_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_O2_gen_output0_spg_180_180_struct_000069_spg180_relaxed.cif,0.99935687,-0.19303709096667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_O2_gen_output0_spg_180_180_struct_000069_spg180_relaxed.cif,1.3318462,O2_gen_output0_spg_180_180_struct_000069_spg180,1.0,0.0
CrystalFormer-alex20,formula_Np2ScCuSe5_gen_output2_spg_36_36_struct_000005_spg36_relaxed.cif,6.907433e-05,-1.1469786586756256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2ScCuSe5_gen_output2_spg_36_36_struct_000005_spg36_relaxed.cif,-1.5343684,Np2ScCuSe5_gen_output2_spg_36_36_struct_000005_spg36,4.111111111111111,2.643417167415626
CrystalFormer-alex20,formula_NpPdRh_gen_output1_spg_107_107_struct_000076_spg107_relaxed.cif,0.0006686412,-1.4386884378709734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_NpPdRh_gen_output1_spg_107_107_struct_000076_spg107_relaxed.cif,-0.3888873,NpPdRh_gen_output1_spg_107_107_struct_000076_spg107,9.333333333333334,0.4714045207910317
CrystalFormer-alex20,formula_Np2TcIrRh_gen_output4_spg_2_2_struct_000081_spg2_relaxed.cif,0.00067868084,-5.115889160842609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part2/formula_Np2TcIrRh_gen_output4_spg_2_2_struct_000081_spg2_relaxed.cif,-0.22459751,Np2TcIrRh_gen_output4_spg_2_2_struct_000081_spg2,2.0,1.0954451150103321
CrystalFormer-alex20,formula_Ce4SiPt_gen_output0_spg_15_15_struct_000145_spg15_relaxed.cif,2.1524727e-05,-6.073346018878807e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4SiPt_gen_output0_spg_15_15_struct_000145_spg15_relaxed.cif,-0.6376204,Ce4SiPt_gen_output0_spg_15_15_struct_000145_spg15,4.666666666666667,2.6874192494328497
CrystalFormer-alex20,formula_Ce2H2SeI_gen_output0_spg_164_164_struct_000150_spg164_relaxed.cif,0.004196141,-6.183073304294984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2H2SeI_gen_output0_spg_164_164_struct_000150_spg164_relaxed.cif,-1.348946,Ce2H2SeI_gen_output0_spg_164_164_struct_000150_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ce2Mg2Zn15_gen_output12_spg_166_166_struct_000002_spg166_relaxed.cif,-0.0017727762,-1.6982644752232078e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Mg2Zn15_gen_output12_spg_166_166_struct_000002_spg166_relaxed.cif,-0.24039999,Ce2Mg2Zn15_gen_output12_spg_166_166_struct_000002_spg166,9.68421052631579,2.6764593968612886
CrystalFormer-alex20,formula_CeY(TmSe3)2_gen_output0_spg_146_146_struct_000108_spg146_relaxed.cif,0.9983853,-1.4836180876873034e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeY(TmSe3)2_gen_output0_spg_146_146_struct_000108_spg146_relaxed.cif,-2.1750965,CeY(TmSe3)2_gen_output0_spg_146_146_struct_000108_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_CeLuS2O_gen_output3_spg_129_129_struct_000013_spg129_relaxed.cif,-0.0033626556,-0.2074009708930258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeLuS2O_gen_output3_spg_129_129_struct_000013_spg129_relaxed.cif,-2.938588,CeLuS2O_gen_output3_spg_129_129_struct_000013_spg129,4.0,1.6733200530681511
CrystalFormer-alex20,formula_CoPt2Rh_gen_output1_spg_25_25_struct_000036_spg25_relaxed.cif,-0.00046446174,-5.467460938782332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoPt2Rh_gen_output1_spg_25_25_struct_000036_spg25_relaxed.cif,-0.05868095,CoPt2Rh_gen_output1_spg_25_25_struct_000036_spg25,12.0,0.0
CrystalFormer-alex20,formula_Ce2SiPt3_gen_output0_spg_36_36_struct_000086_spg36_relaxed.cif,-0.0008908473,-0.0705159787694086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2SiPt3_gen_output0_spg_36_36_struct_000086_spg36_relaxed.cif,-1.0569555,Ce2SiPt3_gen_output0_spg_36_36_struct_000086_spg36,4.0,2.0
CrystalFormer-alex20,formula_Ce3Rh_gen_output1_spg_44_44_struct_000047_spg44_relaxed.cif,-0.0010679886,-0.0315389178549648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Rh_gen_output1_spg_44_44_struct_000047_spg44_relaxed.cif,-0.34422737,Ce3Rh_gen_output1_spg_44_44_struct_000047_spg44,4.0,1.224744871391589
CrystalFormer-alex20,formula_Cs2KWF6_gen_output57_spg_225_225_struct_000047_spg225_relaxed.cif,1.0018953,-1.450672522082434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2KWF6_gen_output57_spg_225_225_struct_000047_spg225_relaxed.cif,-2.9272442,Cs2KWF6_gen_output57_spg_225_225_struct_000047_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Co5Ni_gen_output3_spg_189_189_struct_000035_spg189_relaxed.cif,-0.0009843111,-1.1164234821087225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Co5Ni_gen_output3_spg_189_189_struct_000035_spg189_relaxed.cif,0.032063946,Co5Ni_gen_output3_spg_189_189_struct_000035_spg189,12.0,0.0
CrystalFormer-alex20,formula_Cs2LiMgI5_gen_output0_spg_36_36_struct_000042_spg36_relaxed.cif,0.99802816,-0.0262327793181232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2LiMgI5_gen_output0_spg_36_36_struct_000042_spg36_relaxed.cif,-1.4577268,Cs2LiMgI5_gen_output0_spg_36_36_struct_000042_spg36,3.6666666666666665,2.5819888974716116
CrystalFormer-alex20,formula_CeSeSN_gen_output0_spg_29_29_struct_000012_spg29_relaxed.cif,-0.0005617514,-0.1191105589552464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSeSN_gen_output0_spg_29_29_struct_000012_spg29_relaxed.cif,-1.2751708,CeSeSN_gen_output0_spg_29_29_struct_000012_spg29,1.75,1.299038105676658
CrystalFormer-alex20,formula_Cs2KTbCl6_gen_output9_spg_225_225_struct_000009_spg225_relaxed.cif,0.99970734,-1.0276533192742658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2KTbCl6_gen_output9_spg_225_225_struct_000009_spg225_relaxed.cif,-2.5568168,Cs2KTbCl6_gen_output9_spg_225_225_struct_000009_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_CrNi3_gen_output0_spg_223_223_struct_000035_spg223_relaxed.cif,0.0017838404,-2.4810851067795106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrNi3_gen_output0_spg_223_223_struct_000035_spg223_relaxed.cif,0.079319015,CrNi3_gen_output0_spg_223_223_struct_000035_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Cs2MgAsS4_gen_output0_spg_70_70_struct_000005_spg70_relaxed.cif,0.99887013,-5.430461383394193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2MgAsS4_gen_output0_spg_70_70_struct_000005_spg70_relaxed.cif,-1.2504473,Cs2MgAsS4_gen_output0_spg_70_70_struct_000005_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Ce7ErSe8_gen_output7_spg_166_166_struct_000006_spg166_relaxed.cif,-0.0017571412,-7.281727302010081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce7ErSe8_gen_output7_spg_166_166_struct_000006_spg166_relaxed.cif,-2.0495179,Ce7ErSe8_gen_output7_spg_166_166_struct_000006_spg166,6.0,0.0
CrystalFormer-alex20,formula_CeTl4Pd15_gen_output4_spg_123_123_struct_000001_spg123_relaxed.cif,-0.0010538511,5.4748926162688175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTl4Pd15_gen_output4_spg_123_123_struct_000001_spg123_relaxed.cif,-0.37307006,CeTl4Pd15_gen_output4_spg_123_123_struct_000001_spg123,12.0,0.0
CrystalFormer-alex20,formula_Ce4AlGa12_gen_output0_spg_229_229_struct_000007_spg229_relaxed.cif,-3.7234277e-05,-1.4891458013390944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4AlGa12_gen_output0_spg_229_229_struct_000007_spg229_relaxed.cif,-0.535485,Ce4AlGa12_gen_output0_spg_229_229_struct_000007_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_CeCrH6Pt_gen_output0_spg_187_187_struct_000030_spg187_relaxed.cif,0.00029981136,-1.4322936099700592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeCrH6Pt_gen_output0_spg_187_187_struct_000030_spg187_relaxed.cif,-0.43587524,CeCrH6Pt_gen_output0_spg_187_187_struct_000030_spg187,4.0,3.265986323710904
CrystalFormer-alex20,formula_CoIrRuRh_gen_output0_spg_25_25_struct_000087_spg25_relaxed.cif,-0.0011945665,-1.1471794883653097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoIrRuRh_gen_output0_spg_25_25_struct_000087_spg25_relaxed.cif,-0.0036759675,CoIrRuRh_gen_output0_spg_25_25_struct_000087_spg25,12.0,0.0
CrystalFormer-alex20,formula_CeGaSnI6_gen_output0_spg_163_163_struct_000140_spg163_relaxed.cif,1.0008477,-2.463659009809264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeGaSnI6_gen_output0_spg_163_163_struct_000140_spg163_relaxed.cif,-1.100712,CeGaSnI6_gen_output0_spg_163_163_struct_000140_spg163,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Cs2NaVS4_gen_output0_spg_70_70_struct_000013_spg70_relaxed.cif,0.9989773,-0.8298418532928198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NaVS4_gen_output0_spg_70_70_struct_000013_spg70_relaxed.cif,-1.386833,Cs2NaVS4_gen_output0_spg_70_70_struct_000013_spg70,2.5,1.5
CrystalFormer-alex20,formula_Cs2LiSbBr6_gen_output48_spg_225_225_struct_000008_spg225_relaxed.cif,0.99802125,-0.1071243208122822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2LiSbBr6_gen_output48_spg_225_225_struct_000008_spg225_relaxed.cif,-1.6232712,Cs2LiSbBr6_gen_output48_spg_225_225_struct_000008_spg225,4.8,3.919183588453085
CrystalFormer-alex20,formula_CeAsRhO_gen_output0_spg_129_129_struct_000014_spg129_relaxed.cif,-0.0019710958,-1.091331265745248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeAsRhO_gen_output0_spg_129_129_struct_000014_spg129_relaxed.cif,-2.1205823,CeAsRhO_gen_output0_spg_129_129_struct_000014_spg129,4.0,0.0
CrystalFormer-alex20,formula_Ce4CrGa12_gen_output0_spg_229_229_struct_000022_spg229_relaxed.cif,1.7177314e-05,-2.018198169972328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4CrGa12_gen_output0_spg_229_229_struct_000022_spg229_relaxed.cif,-0.5080615,Ce4CrGa12_gen_output0_spg_229_229_struct_000022_spg229,7.764705882352941,5.185153146126827
CrystalFormer-alex20,formula_CePt_gen_output58_spg_225_225_struct_000065_spg225_relaxed.cif,-0.0014196336,-0.6113358844427111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePt_gen_output58_spg_225_225_struct_000065_spg225_relaxed.cif,-1.0003104,CePt_gen_output58_spg_225_225_struct_000065_spg225,8.0,0.0
CrystalFormer-alex20,formula_CeSmTe2_gen_output2_spg_160_160_struct_000053_spg160_relaxed.cif,0.00029253587,-3.0972919028622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSmTe2_gen_output2_spg_160_160_struct_000053_spg160_relaxed.cif,-1.5217828,CeSmTe2_gen_output2_spg_160_160_struct_000053_spg160,6.0,0.0
CrystalFormer-alex20,formula_Cs2MgCuI5_gen_output2_spg_36_36_struct_000027_spg36_relaxed.cif,0.9985082,-0.0604542586658764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2MgCuI5_gen_output2_spg_36_36_struct_000027_spg36_relaxed.cif,-1.1730386,Cs2MgCuI5_gen_output2_spg_36_36_struct_000027_spg36,3.5555555555555554,2.4088314876309775
CrystalFormer-alex20,formula_Cs2BaInSb2_gen_output0_spg_26_26_struct_000061_spg26_relaxed.cif,1.0000951,-0.0272235200758854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2BaInSb2_gen_output0_spg_26_26_struct_000061_spg26_relaxed.cif,-0.6228005,Cs2BaInSb2_gen_output0_spg_26_26_struct_000061_spg26,4.666666666666667,2.8674417556808756
CrystalFormer-alex20,formula_Ce3Np2Sn3_gen_output2_spg_193_193_struct_000074_spg193_relaxed.cif,0.0009882301,-8.009612400876044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Np2Sn3_gen_output2_spg_193_193_struct_000074_spg193_relaxed.cif,-0.31722295,Ce3Np2Sn3_gen_output2_spg_193_193_struct_000074_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Ce5DyPt4_gen_output0_spg_99_99_struct_000096_spg99_relaxed.cif,-0.0010868125,-1.4028410118823886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5DyPt4_gen_output0_spg_99_99_struct_000096_spg99_relaxed.cif,-1.0778341,Ce5DyPt4_gen_output0_spg_99_99_struct_000096_spg99,4.2,1.469693845669907
CrystalFormer-alex20,formula_CeSm(GdPt4)2_gen_output4_spg_156_156_struct_000004_spg156_relaxed.cif,-0.00064431503,-6.624459333341694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSm(GdPt4)2_gen_output4_spg_156_156_struct_000004_spg156_relaxed.cif,-1.0864333,CeSm(GdPt4)2_gen_output4_spg_156_156_struct_000004_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_CeErTc4_gen_output7_spg_216_216_struct_000006_spg216_relaxed.cif,-0.0004215762,-2.7423081180150537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeErTc4_gen_output7_spg_216_216_struct_000006_spg216_relaxed.cif,-0.17466335,CeErTc4_gen_output7_spg_216_216_struct_000006_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Cs2Na2Mg_gen_output1_spg_72_72_struct_000053_spg72_relaxed.cif,-0.0012084246,-0.0655516388241016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2Na2Mg_gen_output1_spg_72_72_struct_000053_spg72_relaxed.cif,0.025562614,Cs2Na2Mg_gen_output1_spg_72_72_struct_000053_spg72,4.4,1.4966629547095764
CrystalFormer-alex20,formula_Cs2FeSe2_gen_output0_spg_20_20_struct_000041_spg20_relaxed.cif,-0.0006340407,-1.3522793091592784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2FeSe2_gen_output0_spg_20_20_struct_000041_spg20_relaxed.cif,-0.94507027,Cs2FeSe2_gen_output0_spg_20_20_struct_000041_spg20,4.0,3.286335345030997
CrystalFormer-alex20,formula_CrCu2Te4Au_gen_output0_spg_121_121_struct_000127_spg121_relaxed.cif,-0.0017329007,-1.392029669717404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrCu2Te4Au_gen_output0_spg_121_121_struct_000127_spg121_relaxed.cif,-0.18235667,CrCu2Te4Au_gen_output0_spg_121_121_struct_000127_spg121,4.0,0.0
CrystalFormer-alex20,formula_CeEr3(BO3)4_gen_output0_spg_155_155_struct_000102_spg155_relaxed.cif,1.0017347,-1.6690576050646193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeEr3(BO3)4_gen_output0_spg_155_155_struct_000102_spg155_relaxed.cif,-3.4979117,CeEr3(BO3)4_gen_output0_spg_155_155_struct_000102_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Ce2V2Co2Mo_gen_output0_spg_66_66_struct_000026_spg66_relaxed.cif,-0.0018313304,-0.0856825223677424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2V2Co2Mo_gen_output0_spg_66_66_struct_000026_spg66_relaxed.cif,-0.0062731802,Ce2V2Co2Mo_gen_output0_spg_66_66_struct_000026_spg66,2.857142857142857,2.231499907401901
CrystalFormer-alex20,formula_Cr3PdS4_gen_output0_spg_215_215_struct_000021_spg215_relaxed.cif,0.0020818077,-1.6615926014492983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cr3PdS4_gen_output0_spg_215_215_struct_000021_spg215_relaxed.cif,-0.8557582,Cr3PdS4_gen_output0_spg_215_215_struct_000021_spg215,4.0,0.0
CrystalFormer-alex20,formula_Ce2SeSN_gen_output4_spg_11_11_struct_000011_spg11_relaxed.cif,0.9996427,-1.5307398284435905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2SeSN_gen_output4_spg_11_11_struct_000011_spg11_relaxed.cif,-2.1081321,Ce2SeSN_gen_output4_spg_11_11_struct_000011_spg11,2.4,1.2
CrystalFormer-alex20,formula_Ce2PbN6_gen_output0_spg_84_84_struct_000015_spg84_relaxed.cif,-0.00010157004,-4.299060949809679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2PbN6_gen_output0_spg_84_84_struct_000015_spg84_relaxed.cif,0.39474782,Ce2PbN6_gen_output0_spg_84_84_struct_000015_spg84,2.2222222222222223,0.628539361054709
CrystalFormer-alex20,formula_Cs2AlIn3_gen_output0_spg_150_150_struct_000018_spg150_relaxed.cif,-0.0010905601,-0.5127832689174089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2AlIn3_gen_output0_spg_150_150_struct_000018_spg150_relaxed.cif,-0.07908102,Cs2AlIn3_gen_output0_spg_150_150_struct_000018_spg150,4.0,3.605551275463989
CrystalFormer-alex20,formula_Ce4Pt5_gen_output0_spg_64_64_struct_000087_spg64_relaxed.cif,-0.0005036369,-0.9517904994719416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Pt5_gen_output0_spg_64_64_struct_000087_spg64_relaxed.cif,-1.0527749,Ce4Pt5_gen_output0_spg_64_64_struct_000087_spg64,5.777777777777778,1.133115447465063
CrystalFormer-alex20,formula_CeSeI_gen_output0_spg_156_156_struct_000052_spg156_relaxed.cif,0.9975362,-0.125063976551246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSeI_gen_output0_spg_156_156_struct_000052_spg156_relaxed.cif,-1.9652632,CeSeI_gen_output0_spg_156_156_struct_000052_spg156,3.0,0.0
CrystalFormer-alex20,formula_Cs2InBiI6_gen_output3_spg_14_14_struct_000010_spg14_relaxed.cif,0.9989294,-0.1196660250703778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2InBiI6_gen_output3_spg_14_14_struct_000010_spg14_relaxed.cif,-1.065433,Cs2InBiI6_gen_output3_spg_14_14_struct_000010_spg14,4.0,2.5298221281347035
CrystalFormer-alex20,formula_Cs2BaSr_gen_output59_spg_225_225_struct_000056_spg225_relaxed.cif,-0.00301487,-0.0479297244939026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2BaSr_gen_output59_spg_225_225_struct_000056_spg225_relaxed.cif,-0.09593632,Cs2BaSr_gen_output59_spg_225_225_struct_000056_spg225,8.0,0.0
CrystalFormer-alex20,formula_Ce4Bi2Te3_gen_output0_spg_58_58_struct_000080_spg58_relaxed.cif,0.0009300336,-5.399047510431768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Bi2Te3_gen_output0_spg_58_58_struct_000080_spg58_relaxed.cif,-1.2582715,Ce4Bi2Te3_gen_output0_spg_58_58_struct_000080_spg58,5.333333333333333,0.6666666666666666
CrystalFormer-alex20,formula_CoSCl2F_gen_output0_spg_13_13_struct_000188_spg13_relaxed.cif,1.0005357,-0.2290765107417763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoSCl2F_gen_output0_spg_13_13_struct_000188_spg13_relaxed.cif,-1.0417228,CoSCl2F_gen_output0_spg_13_13_struct_000188_spg13,2.2,1.4696938456699067
CrystalFormer-alex20,formula_Cs2NaMgBi2_gen_output1_spg_72_72_struct_000029_spg72_relaxed.cif,0.9966595,-7.990435006610308e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NaMgBi2_gen_output1_spg_72_72_struct_000029_spg72_relaxed.cif,-0.45200098,Cs2NaMgBi2_gen_output1_spg_72_72_struct_000029_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_CeYCS_gen_output0_spg_160_160_struct_000171_spg160_relaxed.cif,-0.00017403066,-0.1257996778003846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeYCS_gen_output0_spg_160_160_struct_000171_spg160_relaxed.cif,-1.3422793,CeYCS_gen_output0_spg_160_160_struct_000171_spg160,5.25,1.299038105676658
CrystalFormer-alex20,formula_Ce2Th_gen_output0_spg_156_156_struct_000142_spg156_relaxed.cif,-3.3583492e-05,-7.740213317830018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Th_gen_output0_spg_156_156_struct_000142_spg156_relaxed.cif,0.19318557,Ce2Th_gen_output0_spg_156_156_struct_000142_spg156,12.0,0.0
CrystalFormer-alex20,formula_Ce2Nd2Ru3_gen_output0_spg_199_199_struct_000025_spg199_relaxed.cif,-0.00025872886,-1.1905498246650832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Nd2Ru3_gen_output0_spg_199_199_struct_000025_spg199_relaxed.cif,-0.27387583,Ce2Nd2Ru3_gen_output0_spg_199_199_struct_000025_spg199,5.142857142857143,1.3552618543578767
CrystalFormer-alex20,formula_CeZnIr2_gen_output3_spg_194_194_struct_000049_spg194_relaxed.cif,0.0003774725,-1.027967505708041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeZnIr2_gen_output3_spg_194_194_struct_000049_spg194_relaxed.cif,-0.6884631,CeZnIr2_gen_output3_spg_194_194_struct_000049_spg194,5.0,2.1213203435596424
CrystalFormer-alex20,formula_Cs2NaAlBi2_gen_output1_spg_72_72_struct_000021_spg72_relaxed.cif,0.99784505,-9.068837040338929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NaAlBi2_gen_output1_spg_72_72_struct_000021_spg72_relaxed.cif,-0.36852008,Cs2NaAlBi2_gen_output1_spg_72_72_struct_000021_spg72,4.666666666666667,2.494438257849294
CrystalFormer-alex20,formula_CeTePd9_gen_output2_spg_74_74_struct_000095_spg74_relaxed.cif,-0.00061347336,-1.5886969568388232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTePd9_gen_output2_spg_74_74_struct_000095_spg74_relaxed.cif,-0.3431037,CeTePd9_gen_output2_spg_74_74_struct_000095_spg74,8.0,0.7385489458759964
CrystalFormer-alex20,formula_CeIr2_gen_output2_spg_227_227_struct_000037_spg227_relaxed.cif,-0.0001575984,-9.96990273271208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeIr2_gen_output2_spg_227_227_struct_000037_spg227_relaxed.cif,-0.80016637,CeIr2_gen_output2_spg_227_227_struct_000037_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Ce7(CoPt)2_gen_output1_spg_44_44_struct_000019_spg44_relaxed.cif,-0.0001841858,-0.0037430071719809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce7(CoPt)2_gen_output1_spg_44_44_struct_000019_spg44_relaxed.cif,-0.47623855,Ce7(CoPt)2_gen_output1_spg_44_44_struct_000019_spg44,4.636363636363637,1.7721444263289028
CrystalFormer-alex20,formula_Ce2CoGe4Sb_gen_output0_spg_180_180_struct_000022_spg180_relaxed.cif,0.0004340522,-2.771803521479863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2CoGe4Sb_gen_output0_spg_180_180_struct_000022_spg180_relaxed.cif,-0.607401,Ce2CoGe4Sb_gen_output0_spg_180_180_struct_000022_spg180,2.5,1.224744871391589
CrystalFormer-alex20,formula_CeZnSi_gen_output13_spg_194_194_struct_000050_spg194_relaxed.cif,-0.0007035211,-3.477708934390157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeZnSi_gen_output13_spg_194_194_struct_000050_spg194_relaxed.cif,-0.56746805,CeZnSi_gen_output13_spg_194_194_struct_000050_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ce3TmPb5_gen_output2_spg_193_193_struct_000012_spg193_relaxed.cif,-0.00084742904,-1.0719584008913409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3TmPb5_gen_output2_spg_193_193_struct_000012_spg193_relaxed.cif,-0.4136316,Ce3TmPb5_gen_output2_spg_193_193_struct_000012_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_Cs2LiGaSb2_gen_output1_spg_72_72_struct_000022_spg72_relaxed.cif,0.99745464,-0.0192160021395691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2LiGaSb2_gen_output1_spg_72_72_struct_000022_spg72_relaxed.cif,-0.55621433,Cs2LiGaSb2_gen_output1_spg_72_72_struct_000022_spg72,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_CeNpTe4Pd_gen_output0_spg_24_24_struct_000013_spg24_relaxed.cif,0.00093540177,-8.522257600097785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNpTe4Pd_gen_output0_spg_24_24_struct_000013_spg24_relaxed.cif,-1.218109,CeNpTe4Pd_gen_output0_spg_24_24_struct_000013_spg24,4.0,2.5071326821120348
CrystalFormer-alex20,formula_Ce2Ga6Rh_gen_output1_spg_164_164_struct_000009_spg164_relaxed.cif,-0.00030890107,-1.154485804593919e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Ga6Rh_gen_output1_spg_164_164_struct_000009_spg164_relaxed.cif,-0.68401825,Ce2Ga6Rh_gen_output1_spg_164_164_struct_000009_spg164,4.0,4.546060565661952
CrystalFormer-alex20,formula_CeAlZn3_gen_output0_spg_107_107_struct_000244_spg107_relaxed.cif,-0.0012916178,-0.0327009599138541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeAlZn3_gen_output0_spg_107_107_struct_000244_spg107_relaxed.cif,-0.31902868,CeAlZn3_gen_output0_spg_107_107_struct_000244_spg107,6.8,4.621688003316537
CrystalFormer-alex20,formula_CeSmTe2I_gen_output0_spg_129_129_struct_000030_spg129_relaxed.cif,0.00056048855,-0.6285396612434392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSmTe2I_gen_output0_spg_129_129_struct_000030_spg129_relaxed.cif,-1.3546188,CeSmTe2I_gen_output0_spg_129_129_struct_000030_spg129,6.6,1.624807680927192
CrystalFormer-alex20,formula_CeSiRh_gen_output0_spg_198_198_struct_000125_spg198_relaxed.cif,0.0005861521,-0.0231093473235218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSiRh_gen_output0_spg_198_198_struct_000125_spg198_relaxed.cif,-0.9732864,CeSiRh_gen_output0_spg_198_198_struct_000125_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ce3Er2Sb3_gen_output0_spg_193_193_struct_000122_spg193_relaxed.cif,-0.0009415075,-1.0640040195797381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Er2Sb3_gen_output0_spg_193_193_struct_000122_spg193_relaxed.cif,-0.9622979,Ce3Er2Sb3_gen_output0_spg_193_193_struct_000122_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_Ce2TiCdN5_gen_output0_spg_36_36_struct_000032_spg36_relaxed.cif,0.9990442,-2.51046491267478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2TiCdN5_gen_output0_spg_36_36_struct_000032_spg36_relaxed.cif,-1.2043011,Ce2TiCdN5_gen_output0_spg_36_36_struct_000032_spg36,3.4444444444444446,1.7069212773041351
CrystalFormer-alex20,formula_CeBiTe3_gen_output12_spg_62_62_struct_000087_spg62_relaxed.cif,-0.0027409382,-8.84678475846678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeBiTe3_gen_output12_spg_62_62_struct_000087_spg62_relaxed.cif,-0.9737787,CeBiTe3_gen_output12_spg_62_62_struct_000087_spg62,3.0,1.0954451150103321
CrystalFormer-alex20,formula_Ce4CoTe2_gen_output0_spg_24_24_struct_000008_spg24_relaxed.cif,0.00043564662,-0.6079986829152562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4CoTe2_gen_output0_spg_24_24_struct_000008_spg24_relaxed.cif,-0.8693075,Ce4CoTe2_gen_output0_spg_24_24_struct_000008_spg24,2.5714285714285716,1.3997084244475302
CrystalFormer-alex20,formula_Cs2CdGaTe4_gen_output0_spg_70_70_struct_000010_spg70_relaxed.cif,0.99914837,-8.389000888019142e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2CdGaTe4_gen_output0_spg_70_70_struct_000010_spg70_relaxed.cif,-0.8672323,Cs2CdGaTe4_gen_output0_spg_70_70_struct_000010_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_CeErSc_gen_output0_spg_156_156_struct_000138_spg156_relaxed.cif,-0.0012632385,-0.0184066000701691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeErSc_gen_output0_spg_156_156_struct_000138_spg156_relaxed.cif,0.025314733,CeErSc_gen_output0_spg_156_156_struct_000138_spg156,12.0,0.0
CrystalFormer-alex20,formula_Cs2ErAuCl6_gen_output0_spg_59_59_struct_000008_spg59_relaxed.cif,1.0012015,-1.231544944821123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2ErAuCl6_gen_output0_spg_59_59_struct_000008_spg59_relaxed.cif,-2.2252247,Cs2ErAuCl6_gen_output0_spg_59_59_struct_000008_spg59,3.8,4.354308211415447
CrystalFormer-alex20,formula_Ce5GaPt2_gen_output0_spg_51_51_struct_000070_spg51_relaxed.cif,-0.0010495,-0.7745545374510088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5GaPt2_gen_output0_spg_51_51_struct_000070_spg51_relaxed.cif,-0.68479276,Ce5GaPt2_gen_output0_spg_51_51_struct_000070_spg51,6.75,3.307189138830738
CrystalFormer-alex20,formula_CeGePd_gen_output0_spg_109_109_struct_000017_spg109_relaxed.cif,-0.00013677403,-0.062367440017819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeGePd_gen_output0_spg_109_109_struct_000017_spg109_relaxed.cif,-0.8457545,CeGePd_gen_output0_spg_109_109_struct_000017_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Cr3B4IO12_gen_output0_spg_155_155_struct_000028_spg155_relaxed.cif,1.0007477,-7.134517056773723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cr3B4IO12_gen_output0_spg_155_155_struct_000028_spg155_relaxed.cif,-2.34225,Cr3B4IO12_gen_output0_spg_155_155_struct_000028_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_CeAlAu_gen_output3_spg_62_62_struct_000045_spg62_relaxed.cif,0.0012110546,-6.858689468690779e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeAlAu_gen_output3_spg_62_62_struct_000045_spg62_relaxed.cif,-0.68201995,CeAlAu_gen_output3_spg_62_62_struct_000045_spg62,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Cs2InSb2_gen_output0_spg_72_72_struct_000082_spg72_relaxed.cif,0.9997841,-0.0084985293963961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2InSb2_gen_output0_spg_72_72_struct_000082_spg72_relaxed.cif,-0.5226182,Cs2InSb2_gen_output0_spg_72_72_struct_000082_spg72,4.8,2.7129319932501077
CrystalFormer-alex20,formula_Ce2TaFe4As3_gen_output1_spg_115_115_struct_000061_spg115_relaxed.cif,-0.00042128935,-0.0356199233967274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2TaFe4As3_gen_output1_spg_115_115_struct_000061_spg115_relaxed.cif,-0.680727,Ce2TaFe4As3_gen_output1_spg_115_115_struct_000061_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Cs2K_gen_output2_spg_140_140_struct_000091_spg140_relaxed.cif,-0.0018925071,-1.4365439717319776e-06,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2K_gen_output2_spg_140_140_struct_000091_spg140_relaxed.cif,-0.25572357,Cs2K_gen_output2_spg_140_140_struct_000091_spg140,4.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_Cs(NaHg)4_gen_output0_spg_86_86_struct_000022_spg86_relaxed.cif,-0.0024181753,-9.364405598380249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs(NaHg)4_gen_output0_spg_86_86_struct_000022_spg86_relaxed.cif,-0.20776461,Cs(NaHg)4_gen_output0_spg_86_86_struct_000022_spg86,7.111111111111111,4.581228472908512
CrystalFormer-alex20,formula_Ce2TlHg2_gen_output3_spg_65_65_struct_000059_spg65_relaxed.cif,-0.0020786114,-8.12320096525757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2TlHg2_gen_output3_spg_65_65_struct_000059_spg65_relaxed.cif,-0.30888805,Ce2TlHg2_gen_output3_spg_65_65_struct_000059_spg65,8.4,4.409081537009721
CrystalFormer-alex20,formula_CeSm2PaS4_gen_output2_spg_10_10_struct_000009_spg10_relaxed.cif,-0.001919046,-1.4608979957654858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSm2PaS4_gen_output2_spg_10_10_struct_000009_spg10_relaxed.cif,-2.1559122,CeSm2PaS4_gen_output2_spg_10_10_struct_000009_spg10,6.0,0.0
CrystalFormer-alex20,formula_Ce2SmAu2_gen_output0_spg_127_127_struct_000152_spg127_relaxed.cif,-0.0001462847,-0.4578045787711693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2SmAu2_gen_output0_spg_127_127_struct_000152_spg127_relaxed.cif,-0.5581887,Ce2SmAu2_gen_output0_spg_127_127_struct_000152_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_CeZn(H4Rh)2_gen_output0_spg_148_148_struct_000129_spg148_relaxed.cif,-0.0024796948,-9.052787125166477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeZn(H4Rh)2_gen_output0_spg_148_148_struct_000129_spg148_relaxed.cif,-0.35452884,CeZn(H4Rh)2_gen_output0_spg_148_148_struct_000129_spg148,2.3333333333333335,1.9720265943665385
CrystalFormer-alex20,formula_Cs2CaGaSe2_gen_output0_spg_72_72_struct_000046_spg72_relaxed.cif,0.9993087,-2.268965153622966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2CaGaSe2_gen_output0_spg_72_72_struct_000046_spg72_relaxed.cif,-1.239055,Cs2CaGaSe2_gen_output0_spg_72_72_struct_000046_spg72,5.0,2.449489742783178
CrystalFormer-alex20,formula_CePbO4_gen_output0_spg_88_88_struct_000003_spg88_relaxed.cif,1.005322,-1.6668191482590926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePbO4_gen_output0_spg_88_88_struct_000003_spg88_relaxed.cif,-2.588699,CePbO4_gen_output0_spg_88_88_struct_000003_spg88,3.3333333333333335,2.2110831935702664
CrystalFormer-alex20,formula_Ce4Te8Ir3_gen_output0_spg_115_115_struct_000241_spg115_relaxed.cif,0.0014693551,-2.8856243404534605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Te8Ir3_gen_output0_spg_115_115_struct_000241_spg115_relaxed.cif,-1.2350107,Ce4Te8Ir3_gen_output0_spg_115_115_struct_000241_spg115,6.8,3.4679484809706542
CrystalFormer-alex20,formula_Ce5PdPt5_gen_output6_spg_1_1_struct_000048_spg1_relaxed.cif,-0.0004457906,-0.4229499822754906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5PdPt5_gen_output6_spg_1_1_struct_000048_spg1_relaxed.cif,-1.0235122,Ce5PdPt5_gen_output6_spg_1_1_struct_000048_spg1,6.818181818181818,1.3360853142453697
CrystalFormer-alex20,formula_Ce4SiSe3_gen_output12_spg_139_139_struct_000033_spg139_relaxed.cif,-0.00012364611,-1.831291227620101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4SiSe3_gen_output12_spg_139_139_struct_000033_spg139_relaxed.cif,-1.6960199,Ce4SiSe3_gen_output12_spg_139_139_struct_000033_spg139,6.0,0.0
CrystalFormer-alex20,formula_CeHfO4_gen_output0_spg_141_141_struct_000114_spg141_relaxed.cif,1.0038644,-5.345151898469863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeHfO4_gen_output0_spg_141_141_struct_000114_spg141_relaxed.cif,-3.8881266,CeHfO4_gen_output0_spg_141_141_struct_000114_spg141,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_CrNi2Pd_gen_output0_spg_47_47_struct_000050_spg47_relaxed.cif,0.00014770031,-2.6391880487566457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrNi2Pd_gen_output0_spg_47_47_struct_000050_spg47_relaxed.cif,-0.101138584,CrNi2Pd_gen_output0_spg_47_47_struct_000050_spg47,11.5,0.5
CrystalFormer-alex20,formula_Ce3PbN3_gen_output0_spg_148_148_struct_000086_spg148_relaxed.cif,-0.0007696189,-2.471073246682249e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3PbN3_gen_output0_spg_148_148_struct_000086_spg148_relaxed.cif,-1.4219208,Ce3PbN3_gen_output0_spg_148_148_struct_000086_spg148,4.285714285714286,0.6998542122237652
CrystalFormer-alex20,formula_Cs2CaCdP2_gen_output0_spg_72_72_struct_000058_spg72_relaxed.cif,1.0001047,-6.074061671561447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2CaCdP2_gen_output0_spg_72_72_struct_000058_spg72_relaxed.cif,-0.5517299,Cs2CaCdP2_gen_output0_spg_72_72_struct_000058_spg72,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ce2Sn2Pb_gen_output2_spg_8_8_struct_000054_spg8_relaxed.cif,0.00012511387,-0.1204629218601855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Sn2Pb_gen_output2_spg_8_8_struct_000054_spg8_relaxed.cif,-0.5043688,Ce2Sn2Pb_gen_output2_spg_8_8_struct_000054_spg8,5.0,2.0
CrystalFormer-alex20,formula_Ce4Ge2Te_gen_output1_spg_122_122_struct_000075_spg122_relaxed.cif,-8.877367e-05,-9.828101493877845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Ge2Te_gen_output1_spg_122_122_struct_000075_spg122_relaxed.cif,-0.92349637,Ce4Ge2Te_gen_output1_spg_122_122_struct_000075_spg122,6.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_CePd6Pb_gen_output0_spg_200_200_struct_000128_spg200_relaxed.cif,-0.0020650588,-1.2678661511619116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePd6Pb_gen_output0_spg_200_200_struct_000128_spg200_relaxed.cif,-0.5589918,CePd6Pb_gen_output0_spg_200_200_struct_000128_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Ce2Si2Se_gen_output0_spg_141_141_struct_000178_spg141_relaxed.cif,0.0005450919,-4.534804332479232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Si2Se_gen_output0_spg_141_141_struct_000178_spg141_relaxed.cif,-1.1618544,Ce2Si2Se_gen_output0_spg_141_141_struct_000178_spg141,4.0,1.6733200530681511
CrystalFormer-alex20,formula_Cs2HfCuS4_gen_output0_spg_70_70_struct_000022_spg70_relaxed.cif,1.000146,9.349930915862156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2HfCuS4_gen_output0_spg_70_70_struct_000022_spg70_relaxed.cif,-1.4989126,Cs2HfCuS4_gen_output0_spg_70_70_struct_000022_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_CoSb2_gen_output0_spg_205_205_struct_000032_spg205_relaxed.cif,0.0009854436,8.928481647141338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoSb2_gen_output0_spg_205_205_struct_000032_spg205_relaxed.cif,-0.29179782,CoSb2_gen_output0_spg_205_205_struct_000032_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ce4Pt13_gen_output0_spg_229_229_struct_000068_spg229_relaxed.cif,-0.00093134865,-1.174187946369323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Pt13_gen_output0_spg_229_229_struct_000068_spg229_relaxed.cif,-0.94977856,Ce4Pt13_gen_output0_spg_229_229_struct_000068_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_CeAgPt3_gen_output8_spg_2_2_struct_000079_spg2_relaxed.cif,-0.00078038126,-4.0408434805157464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeAgPt3_gen_output8_spg_2_2_struct_000079_spg2_relaxed.cif,-0.67651343,CeAgPt3_gen_output8_spg_2_2_struct_000079_spg2,7.8,0.9797958971132713
CrystalFormer-alex20,formula_Ce3Bi4Pd3_gen_output0_spg_220_220_struct_000006_spg220_relaxed.cif,-5.850196e-05,-5.865774848432621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Bi4Pd3_gen_output0_spg_220_220_struct_000006_spg220_relaxed.cif,-0.7894082,Ce3Bi4Pd3_gen_output0_spg_220_220_struct_000006_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Ce4ZnGe8_gen_output0_spg_25_25_struct_000000_spg25_relaxed.cif,-0.00092629343,-0.019824503496822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4ZnGe8_gen_output0_spg_25_25_struct_000000_spg25_relaxed.cif,-0.62930703,Ce4ZnGe8_gen_output0_spg_25_25_struct_000000_spg25,5.6923076923076925,3.51665521558845
CrystalFormer-alex20,formula_CeSmLu_gen_output1_spg_107_107_struct_000019_spg107_relaxed.cif,-0.0002715215,-0.0505650372138194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSmLu_gen_output1_spg_107_107_struct_000019_spg107_relaxed.cif,0.05818896,CeSmLu_gen_output1_spg_107_107_struct_000019_spg107,12.0,0.0
CrystalFormer-alex20,formula_CeTlSe2O_gen_output2_spg_129_129_struct_000017_spg129_relaxed.cif,0.0004182048,-0.5336221558635774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTlSe2O_gen_output2_spg_129_129_struct_000017_spg129_relaxed.cif,-2.1471126,CeTlSe2O_gen_output2_spg_129_129_struct_000017_spg129,4.4,0.4898979485566356
CrystalFormer-alex20,formula_Cs2K2Rb_gen_output0_spg_76_76_struct_000001_spg76_relaxed.cif,0.0029158294,-0.0394014872323005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2K2Rb_gen_output0_spg_76_76_struct_000001_spg76_relaxed.cif,0.022105291,Cs2K2Rb_gen_output0_spg_76_76_struct_000001_spg76,2.8,0.7483314773547883
CrystalFormer-alex20,formula_Cs2KBaNa2Cr_gen_output0_spg_42_42_struct_000058_spg42_relaxed.cif,-0.0022016317,-1.116139380114639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2KBaNa2Cr_gen_output0_spg_42_42_struct_000058_spg42_relaxed.cif,0.4459193,Cs2KBaNa2Cr_gen_output0_spg_42_42_struct_000058_spg42,1.8571428571428572,0.63887656499994
CrystalFormer-alex20,formula_CePb_gen_output0_spg_74_74_struct_000065_spg74_relaxed.cif,-0.00089117885,-1.3181029692721785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePb_gen_output0_spg_74_74_struct_000065_spg74_relaxed.cif,-0.36216053,CePb_gen_output0_spg_74_74_struct_000065_spg74,12.0,0.0
CrystalFormer-alex20,formula_Ce4Pm3Si4_gen_output1_spg_71_71_struct_000049_spg71_relaxed.cif,-1.8693507e-05,-0.1415292451970975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Pm3Si4_gen_output1_spg_71_71_struct_000049_spg71_relaxed.cif,-0.58601207,Ce4Pm3Si4_gen_output1_spg_71_71_struct_000049_spg71,5.636363636363637,2.2672661660618045
CrystalFormer-alex20,formula_CrNi2_gen_output3_spg_227_227_struct_000054_spg227_relaxed.cif,0.00046392158,-1.3671579788217472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrNi2_gen_output3_spg_227_227_struct_000054_spg227_relaxed.cif,0.37311205,CrNi2_gen_output3_spg_227_227_struct_000054_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_CeNpGeSe_gen_output1_spg_160_160_struct_000087_spg160_relaxed.cif,-0.00027065724,5.026205588245606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNpGeSe_gen_output1_spg_160_160_struct_000087_spg160_relaxed.cif,-1.1376559,CeNpGeSe_gen_output1_spg_160_160_struct_000087_spg160,6.0,0.0
CrystalFormer-alex20,formula_Ce3TaGe6_gen_output0_spg_167_167_struct_000097_spg167_relaxed.cif,-0.00028930604,1.1652080059480081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3TaGe6_gen_output0_spg_167_167_struct_000097_spg167_relaxed.cif,-0.6327347,Ce3TaGe6_gen_output0_spg_167_167_struct_000097_spg167,4.2,1.4696938456699071
CrystalFormer-alex20,formula_Cs2LiBi2_gen_output0_spg_72_72_struct_000085_spg72_relaxed.cif,0.09371886,-0.4015993490365092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2LiBi2_gen_output0_spg_72_72_struct_000085_spg72_relaxed.cif,-0.4616603,Cs2LiBi2_gen_output0_spg_72_72_struct_000085_spg72,3.2,1.4696938456699067
CrystalFormer-alex20,formula_Ce2SmRh_gen_output0_spg_13_13_struct_000079_spg13_relaxed.cif,-0.0010229982,-0.3240582102190284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2SmRh_gen_output0_spg_13_13_struct_000079_spg13_relaxed.cif,-0.36094874,Ce2SmRh_gen_output0_spg_13_13_struct_000079_spg13,2.0,1.224744871391589
CrystalFormer-alex20,formula_CeMgPd2_gen_output0_spg_59_59_struct_000030_spg59_relaxed.cif,-0.0003726557,-0.9750318312093192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeMgPd2_gen_output0_spg_59_59_struct_000030_spg59_relaxed.cif,-0.6944667,CeMgPd2_gen_output0_spg_59_59_struct_000030_spg59,7.0,0.7071067811865476
CrystalFormer-alex20,formula_CePIr_gen_output0_spg_198_198_struct_000027_spg198_relaxed.cif,-0.0011441931,-0.0278835123348175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePIr_gen_output0_spg_198_198_struct_000027_spg198_relaxed.cif,-1.1969723,CePIr_gen_output0_spg_198_198_struct_000027_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Co2B2Mo_gen_output1_spg_70_70_struct_000014_spg70_relaxed.cif,-0.002022855,-2.1127818740671422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Co2B2Mo_gen_output1_spg_70_70_struct_000014_spg70_relaxed.cif,-0.29062223,Co2B2Mo_gen_output1_spg_70_70_struct_000014_spg70,3.6,0.8
CrystalFormer-alex20,formula_Cs2LiSb2Au_gen_output0_spg_72_72_struct_000045_spg72_relaxed.cif,0.99553025,-0.3407726229185168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2LiSb2Au_gen_output0_spg_72_72_struct_000045_spg72_relaxed.cif,-0.62214303,Cs2LiSb2Au_gen_output0_spg_72_72_struct_000045_spg72,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_CeBH2_gen_output0_spg_33_33_struct_000068_spg33_relaxed.cif,-0.0014295802,-1.0364715114222002e-06,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeBH2_gen_output0_spg_33_33_struct_000068_spg33_relaxed.cif,-0.4689465,CeBH2_gen_output0_spg_33_33_struct_000068_spg33,4.5,3.570714214271425
CrystalFormer-alex20,formula_Ce4As6Rh7_gen_output0_spg_229_229_struct_000020_spg229_relaxed.cif,-0.001430504,-1.708996389230407e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4As6Rh7_gen_output0_spg_229_229_struct_000020_spg229_relaxed.cif,-1.0255281,Ce4As6Rh7_gen_output0_spg_229_229_struct_000020_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_CeNiBrCl3_gen_output4_spg_1_1_struct_000063_spg1_relaxed.cif,0.007890329,-0.3957393835309045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNiBrCl3_gen_output4_spg_1_1_struct_000063_spg1_relaxed.cif,-1.9353306,CeNiBrCl3_gen_output4_spg_1_1_struct_000063_spg1,2.5,2.140872096444188
CrystalFormer-alex20,formula_Ce5NdPaCo3_gen_output0_spg_11_11_struct_000174_spg11_relaxed.cif,-0.001424402,-0.5651843196382411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5NdPaCo3_gen_output0_spg_11_11_struct_000174_spg11_relaxed.cif,-0.15116926,Ce5NdPaCo3_gen_output0_spg_11_11_struct_000174_spg11,3.4,1.7435595774162693
CrystalFormer-alex20,formula_Cs12Rb_gen_output0_spg_191_191_struct_000099_spg191_relaxed.cif,0.0035013296,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs12Rb_gen_output0_spg_191_191_struct_000099_spg191_relaxed.cif,,Cs12Rb_gen_output0_spg_191_191_struct_000099_spg191,3.6923076923076925,2.9190255324631194
CrystalFormer-alex20,formula_CoTe2Se_gen_output0_spg_29_29_struct_000014_spg29_relaxed.cif,-0.00013170391,-1.5901488921228109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoTe2Se_gen_output0_spg_29_29_struct_000014_spg29_relaxed.cif,-0.42481527,CoTe2Se_gen_output0_spg_29_29_struct_000014_spg29,1.75,0.4330127018922193
CrystalFormer-alex20,formula_Ce3ZnSi3_gen_output1_spg_44_44_struct_000012_spg44_relaxed.cif,-0.0003267154,-1.1362619130211829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3ZnSi3_gen_output1_spg_44_44_struct_000012_spg44_relaxed.cif,-0.63349515,Ce3ZnSi3_gen_output1_spg_44_44_struct_000012_spg44,5.142857142857143,3.440455593940656
CrystalFormer-alex20,formula_Ce2Mg3PtO8_gen_output0_spg_160_160_struct_000041_spg160_relaxed.cif,0.99888253,-2.1301113095377087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Mg3PtO8_gen_output0_spg_160_160_struct_000041_spg160_relaxed.cif,-2.9047487,Ce2Mg3PtO8_gen_output0_spg_160_160_struct_000041_spg160,4.571428571428571,0.9035079029052511
CrystalFormer-alex20,formula_CeSm(YCo)2_gen_output1_spg_26_26_struct_000024_spg26_relaxed.cif,-0.00092993677,-0.2313124609825593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSm(YCo)2_gen_output1_spg_26_26_struct_000024_spg26_relaxed.cif,-0.14084801,CeSm(YCo)2_gen_output1_spg_26_26_struct_000024_spg26,2.6666666666666665,1.49071198499986
CrystalFormer-alex20,formula_CeInPt2_gen_output3_spg_156_156_struct_000096_spg156_relaxed.cif,-0.0008106157,-3.251254401603505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeInPt2_gen_output3_spg_156_156_struct_000096_spg156_relaxed.cif,-0.90922785,CeInPt2_gen_output3_spg_156_156_struct_000096_spg156,6.0,0.0
CrystalFormer-alex20,formula_CeTh3S4_gen_output0_spg_13_13_struct_000012_spg13_relaxed.cif,-0.0014525317,-1.9278875003599706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTh3S4_gen_output0_spg_13_13_struct_000012_spg13_relaxed.cif,-2.1470883,CeTh3S4_gen_output0_spg_13_13_struct_000012_spg13,6.0,0.0
CrystalFormer-alex20,formula_Cs2NpO6_gen_output0_spg_128_128_struct_000039_spg128_relaxed.cif,0.99952173,2.761128607311793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NpO6_gen_output0_spg_128_128_struct_000039_spg128_relaxed.cif,-2.0043027,Cs2NpO6_gen_output0_spg_128_128_struct_000039_spg128,2.6666666666666665,2.8674417556808756
CrystalFormer-alex20,formula_Cs2KSnCl6_gen_output0_spg_146_146_struct_000182_spg146_relaxed.cif,1.0025944,-3.4089760045406035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2KSnCl6_gen_output0_spg_146_146_struct_000182_spg146_relaxed.cif,-2.0029132,Cs2KSnCl6_gen_output0_spg_146_146_struct_000182_spg146,3.0,2.449489742783178
CrystalFormer-alex20,formula_CePt3_gen_output1_spg_119_119_struct_000067_spg119_relaxed.cif,-0.0009899735,-5.4982902016243497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePt3_gen_output1_spg_119_119_struct_000067_spg119_relaxed.cif,-1.0066233,CePt3_gen_output1_spg_119_119_struct_000067_spg119,12.0,0.0
CrystalFormer-alex20,formula_Ce3HfSb4_gen_output0_spg_13_13_struct_000104_spg13_relaxed.cif,-0.00038390607,-9.510631876230205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3HfSb4_gen_output0_spg_13_13_struct_000104_spg13_relaxed.cif,-0.9927975,Ce3HfSb4_gen_output0_spg_13_13_struct_000104_spg13,6.0,0.0
CrystalFormer-alex20,formula_CeMgSn_gen_output3_spg_129_129_struct_000049_spg129_relaxed.cif,6.531924e-05,-8.918709001689563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeMgSn_gen_output3_spg_129_129_struct_000049_spg129_relaxed.cif,-0.4203949,CeMgSn_gen_output3_spg_129_129_struct_000049_spg129,6.0,1.4142135623730951
CrystalFormer-alex20,formula_Ce5ZnBi3_gen_output0_spg_193_193_struct_000037_spg193_relaxed.cif,0.00036538765,-8.849417246138092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5ZnBi3_gen_output0_spg_193_193_struct_000037_spg193_relaxed.cif,-0.5970308,Ce5ZnBi3_gen_output0_spg_193_193_struct_000037_spg193,7.0,2.160246899469287
CrystalFormer-alex20,formula_Ce2YSi3Ir4_gen_output0_spg_115_115_struct_000064_spg115_relaxed.cif,3.3535063e-05,-0.0529388749020226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2YSi3Ir4_gen_output0_spg_115_115_struct_000064_spg115_relaxed.cif,-1.0125647,Ce2YSi3Ir4_gen_output0_spg_115_115_struct_000064_spg115,6.0,3.7416573867739413
CrystalFormer-alex20,formula_Ce6CdCo2Rh3_gen_output0_spg_8_8_struct_000086_spg8_relaxed.cif,-0.001055263,-1.6996404207154263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce6CdCo2Rh3_gen_output0_spg_8_8_struct_000086_spg8_relaxed.cif,-0.471938,Ce6CdCo2Rh3_gen_output0_spg_8_8_struct_000086_spg8,4.5,2.8136571693556887
CrystalFormer-alex20,formula_CeTe2Au_gen_output0_spg_113_113_struct_000000_spg113_relaxed.cif,1.0004494,-0.0053994994757485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTe2Au_gen_output0_spg_113_113_struct_000000_spg113_relaxed.cif,-1.1496437,CeTe2Au_gen_output0_spg_113_113_struct_000000_spg113,4.5,0.8660254037844386
CrystalFormer-alex20,formula_Cr2S_gen_output0_spg_60_60_struct_000018_spg60_relaxed.cif,0.00045635924,-1.5229137527381795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cr2S_gen_output0_spg_60_60_struct_000018_spg60_relaxed.cif,-0.11383101,Cr2S_gen_output0_spg_60_60_struct_000018_spg60,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_CoBOs_gen_output0_spg_72_72_struct_000075_spg72_relaxed.cif,-0.0018006787,-2.360519569103665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoBOs_gen_output0_spg_72_72_struct_000075_spg72_relaxed.cif,-0.2051424,CoBOs_gen_output0_spg_72_72_struct_000075_spg72,4.333333333333333,1.7950549357115013
CrystalFormer-alex20,formula_Cl2_gen_output0_spg_180_180_struct_000047_spg180_relaxed.cif,1.0002843,-1.812463883563973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cl2_gen_output0_spg_180_180_struct_000047_spg180_relaxed.cif,0.49946752,Cl2_gen_output0_spg_180_180_struct_000047_spg180,2.0,0.0
CrystalFormer-alex20,formula_Ce4Te2Se_gen_output0_spg_55_55_struct_000036_spg55_relaxed.cif,-0.00023201853,-6.786991258254701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Te2Se_gen_output0_spg_55_55_struct_000036_spg55_relaxed.cif,-1.4265355,Ce4Te2Se_gen_output0_spg_55_55_struct_000036_spg55,3.7142857142857144,2.6029810226126573
CrystalFormer-alex20,formula_Ce2Th2PaSn3_gen_output5_spg_38_38_struct_000046_spg38_relaxed.cif,0.0006826222,-4.343799868732624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Th2PaSn3_gen_output5_spg_38_38_struct_000046_spg38_relaxed.cif,-0.39977413,Ce2Th2PaSn3_gen_output5_spg_38_38_struct_000046_spg38,10.5,1.9364916731037085
CrystalFormer-alex20,formula_CeBr2_gen_output0_spg_70_70_struct_000068_spg70_relaxed.cif,-0.0013975315,-1.5476441307300604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeBr2_gen_output0_spg_70_70_struct_000068_spg70_relaxed.cif,-1.5703132,CeBr2_gen_output0_spg_70_70_struct_000068_spg70,4.0,1.632993161855452
CrystalFormer-alex20,formula_CePt2_gen_output0_spg_74_74_struct_000050_spg74_relaxed.cif,-0.00054360554,3.5553715030491936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePt2_gen_output0_spg_74_74_struct_000050_spg74_relaxed.cif,-1.030235,CePt2_gen_output0_spg_74_74_struct_000050_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Cs2OsBr6_gen_output40_spg_225_225_struct_000096_spg225_relaxed.cif,0.9947258,-1.27421363952068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2OsBr6_gen_output40_spg_225_225_struct_000096_spg225_relaxed.cif,-1.271002,Cs2OsBr6_gen_output40_spg_225_225_struct_000096_spg225,4.0,4.546060565661952
CrystalFormer-alex20,formula_CeSm14Th_gen_output0_spg_38_38_struct_000003_spg38_relaxed.cif,-0.00080546364,-2.770820919833252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSm14Th_gen_output0_spg_38_38_struct_000003_spg38_relaxed.cif,0.022117496,CeSm14Th_gen_output0_spg_38_38_struct_000003_spg38,12.0,0.0
CrystalFormer-alex20,formula_Cs2NaTiTe4_gen_output0_spg_70_70_struct_000027_spg70_relaxed.cif,0.9983289,-1.0399590164548294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NaTiTe4_gen_output0_spg_70_70_struct_000027_spg70_relaxed.cif,-1.1335789,Cs2NaTiTe4_gen_output0_spg_70_70_struct_000027_spg70,3.0,2.1213203435596424
CrystalFormer-alex20,formula_Ce2DyH8_gen_output0_spg_71_71_struct_000007_spg71_relaxed.cif,4.6085566e-05,-3.325597715911747e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2DyH8_gen_output0_spg_71_71_struct_000007_spg71_relaxed.cif,-0.66864014,Ce2DyH8_gen_output0_spg_71_71_struct_000007_spg71,6.545454545454546,1.9241827716833384
CrystalFormer-alex20,formula_CeGaCo2N_gen_output2_spg_63_63_struct_000027_spg63_relaxed.cif,-0.000893075,-1.9316714087812809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeGaCo2N_gen_output2_spg_63_63_struct_000027_spg63_relaxed.cif,-0.71925557,CeGaCo2N_gen_output2_spg_63_63_struct_000027_spg63,2.8,1.9390719429665317
CrystalFormer-alex20,formula_CeSm(SbO4)2_gen_output1_spg_82_82_struct_000025_spg82_relaxed.cif,1.0001024,-0.9558168337409256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSm(SbO4)2_gen_output1_spg_82_82_struct_000025_spg82_relaxed.cif,-2.8527586,CeSm(SbO4)2_gen_output1_spg_82_82_struct_000025_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Ce3Al3Sn2Ru_gen_output5_spg_189_189_struct_000054_spg189_relaxed.cif,0.00071412325,-0.5846495326035512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Al3Sn2Ru_gen_output5_spg_189_189_struct_000054_spg189_relaxed.cif,-0.6061475,Ce3Al3Sn2Ru_gen_output5_spg_189_189_struct_000054_spg189,5.333333333333333,3.2998316455372216
CrystalFormer-alex20,formula_Ce3(YTe)2_gen_output0_spg_220_220_struct_000094_spg220_relaxed.cif,-0.00031226873,-3.943604117420294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3(YTe)2_gen_output0_spg_220_220_struct_000094_spg220_relaxed.cif,-1.0892972,Ce3(YTe)2_gen_output0_spg_220_220_struct_000094_spg220,2.4285714285714284,1.6781914463529615
CrystalFormer-alex20,formula_Ce2SmDy_gen_output0_spg_160_160_struct_000049_spg160_relaxed.cif,-0.0007761754,-4.904554514737122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2SmDy_gen_output0_spg_160_160_struct_000049_spg160_relaxed.cif,0.11946705,Ce2SmDy_gen_output0_spg_160_160_struct_000049_spg160,12.0,0.0
CrystalFormer-alex20,formula_CeAgBr3_gen_output10_spg_62_62_struct_000089_spg62_relaxed.cif,0.9935496,-1.5809581352794002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeAgBr3_gen_output10_spg_62_62_struct_000089_spg62_relaxed.cif,-1.6238024,CeAgBr3_gen_output10_spg_62_62_struct_000089_spg62,3.2,1.4696938456699067
CrystalFormer-alex20,formula_Ce2Zn(GeAu2)2_gen_output14_spg_139_139_struct_000020_spg139_relaxed.cif,-0.0006129071,-0.8750325932659078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Zn(GeAu2)2_gen_output14_spg_139_139_struct_000020_spg139_relaxed.cif,-0.5482328,Ce2Zn(GeAu2)2_gen_output14_spg_139_139_struct_000020_spg139,5.777777777777778,3.4889596595794625
CrystalFormer-alex20,formula_Cs2NpTe6Pb_gen_output4_spg_148_148_struct_000052_spg148_relaxed.cif,1.0015787,-0.9386649693718996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NpTe6Pb_gen_output4_spg_148_148_struct_000052_spg148_relaxed.cif,-0.89133835,Cs2NpTe6Pb_gen_output4_spg_148_148_struct_000052_spg148,4.2,4.354308211415448
CrystalFormer-alex20,formula_Ce6ErSe8_gen_output35_spg_225_225_struct_000004_spg225_relaxed.cif,-0.0014662705,-1.5977580694296808e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce6ErSe8_gen_output35_spg_225_225_struct_000004_spg225_relaxed.cif,-2.1501908,Ce6ErSe8_gen_output35_spg_225_225_struct_000004_spg225,5.6,0.48989794855663565
CrystalFormer-alex20,formula_Ce2Np2TeSe8_gen_output5_spg_8_8_struct_000079_spg8_relaxed.cif,0.99828625,-0.423502347489238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Np2TeSe8_gen_output5_spg_8_8_struct_000079_spg8_relaxed.cif,-1.5376084,Ce2Np2TeSe8_gen_output5_spg_8_8_struct_000079_spg8,2.923076923076923,2.0554444947519057
CrystalFormer-alex20,formula_CeGa4Pd_gen_output0_spg_51_51_struct_000026_spg51_relaxed.cif,-0.0005319938,-0.75936158377276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeGa4Pd_gen_output0_spg_51_51_struct_000026_spg51_relaxed.cif,-0.6049243,CeGa4Pd_gen_output0_spg_51_51_struct_000026_spg51,5.833333333333333,2.852873794770615
CrystalFormer-alex20,formula_CeYHgTe_gen_output1_spg_99_99_struct_000053_spg99_relaxed.cif,-0.0013214238,-0.9898310535690136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeYHgTe_gen_output1_spg_99_99_struct_000053_spg99_relaxed.cif,-0.98164606,CeYHgTe_gen_output1_spg_99_99_struct_000053_spg99,6.0,0.0
CrystalFormer-alex20,formula_Ce8Ir5Pt_gen_output1_spg_82_82_struct_000008_spg82_relaxed.cif,-0.00081863627,-5.2459144131302144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce8Ir5Pt_gen_output1_spg_82_82_struct_000008_spg82_relaxed.cif,-0.77927387,Ce8Ir5Pt_gen_output1_spg_82_82_struct_000008_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Ce2Se2SN_gen_output3_spg_11_11_struct_000094_spg11_relaxed.cif,0.99730754,-5.954031614914703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Se2SN_gen_output3_spg_11_11_struct_000094_spg11_relaxed.cif,-1.5633187,Ce2Se2SN_gen_output3_spg_11_11_struct_000094_spg11,2.6666666666666665,1.3743685418725535
CrystalFormer-alex20,formula_Ce3In3Ir2_gen_output1_spg_189_189_struct_000013_spg189_relaxed.cif,-8.274615e-05,-0.5750593657208559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3In3Ir2_gen_output1_spg_189_189_struct_000013_spg189_relaxed.cif,-0.6783172,Ce3In3Ir2_gen_output1_spg_189_189_struct_000013_spg189,6.75,1.299038105676658
CrystalFormer-alex20,formula_Ce2ZnIr3_gen_output5_spg_166_166_struct_000076_spg166_relaxed.cif,0.00028719008,8.461512970574344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2ZnIr3_gen_output5_spg_166_166_struct_000076_spg166_relaxed.cif,-0.7672864,Ce2ZnIr3_gen_output5_spg_166_166_struct_000076_spg166,8.333333333333334,3.2998316455372216
CrystalFormer-alex20,formula_Ce5Ge2Bi_gen_output0_spg_140_140_struct_000131_spg140_relaxed.cif,-0.00046620145,-8.513230115314475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5Ge2Bi_gen_output0_spg_140_140_struct_000131_spg140_relaxed.cif,-0.641351,Ce5Ge2Bi_gen_output0_spg_140_140_struct_000131_spg140,5.5,3.0
CrystalFormer-alex20,formula_Ce2SnH2Pb3N_gen_output0_spg_46_46_struct_000078_spg46_relaxed.cif,0.00064394623,-4.9558223012009215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2SnH2Pb3N_gen_output0_spg_46_46_struct_000078_spg46_relaxed.cif,-0.6098858,Ce2SnH2Pb3N_gen_output0_spg_46_46_struct_000078_spg46,2.6666666666666665,1.5634719199411433
CrystalFormer-alex20,formula_Ce2Pb3_gen_output0_spg_43_43_struct_000012_spg43_relaxed.cif,-0.0005149059,-0.2616822065811162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Pb3_gen_output0_spg_43_43_struct_000012_spg43_relaxed.cif,-0.35506445,Ce2Pb3_gen_output0_spg_43_43_struct_000012_spg43,8.0,1.0954451150103321
CrystalFormer-alex20,formula_Ce8PtRh5_gen_output1_spg_82_82_struct_000002_spg82_relaxed.cif,-0.0012776144,-4.8319585253990375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce8PtRh5_gen_output1_spg_82_82_struct_000002_spg82_relaxed.cif,-0.7148471,Ce8PtRh5_gen_output1_spg_82_82_struct_000002_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Co2Ni_gen_output1_spg_141_141_struct_000003_spg141_relaxed.cif,-0.00108096,-1.674281198572003e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Co2Ni_gen_output1_spg_141_141_struct_000003_spg141_relaxed.cif,0.005525917,Co2Ni_gen_output1_spg_141_141_struct_000003_spg141,12.0,0.0
CrystalFormer-alex20,formula_CrNiPd2_gen_output4_spg_129_129_struct_000098_spg129_relaxed.cif,5.1036477e-07,-3.3268261722157937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrNiPd2_gen_output4_spg_129_129_struct_000098_spg129_relaxed.cif,0.06422964,CrNiPd2_gen_output4_spg_129_129_struct_000098_spg129,3.75,2.947456530637899
CrystalFormer-alex20,formula_Ce4Sb3_gen_output0_spg_122_122_struct_000102_spg122_relaxed.cif,-0.00020716712,-1.202035671007887e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Sb3_gen_output0_spg_122_122_struct_000102_spg122_relaxed.cif,-0.999938,Ce4Sb3_gen_output0_spg_122_122_struct_000102_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_CoH3Rh2_gen_output0_spg_36_36_struct_000089_spg36_relaxed.cif,-0.00019394234,-0.4897971313516303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoH3Rh2_gen_output0_spg_36_36_struct_000089_spg36_relaxed.cif,-0.027366087,CoH3Rh2_gen_output0_spg_36_36_struct_000089_spg36,6.0,0.0
CrystalFormer-alex20,formula_CeMgSnHg_gen_output5_spg_216_216_struct_000030_spg216_relaxed.cif,-0.00036177784,-0.714430574418632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeMgSnHg_gen_output5_spg_216_216_struct_000030_spg216_relaxed.cif,-0.45578286,CeMgSnHg_gen_output5_spg_216_216_struct_000030_spg216,8.0,0.0
CrystalFormer-alex20,formula_Ce9(ZnCd)2_gen_output9_spg_2_2_struct_000029_spg2_relaxed.cif,-0.0005204156,-0.7668328219838573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce9(ZnCd)2_gen_output9_spg_2_2_struct_000029_spg2_relaxed.cif,-0.10107078,Ce9(ZnCd)2_gen_output9_spg_2_2_struct_000029_spg2,4.3076923076923075,2.5835162498071793
CrystalFormer-alex20,formula_Ce4HPt4_gen_output0_spg_9_9_struct_000097_spg9_relaxed.cif,-0.001448378,-1.4219347905571658e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4HPt4_gen_output0_spg_9_9_struct_000097_spg9_relaxed.cif,-0.9639094,Ce4HPt4_gen_output0_spg_9_9_struct_000097_spg9,4.0,3.559026084010437
CrystalFormer-alex20,formula_CeNdS2O_gen_output5_spg_129_129_struct_000047_spg129_relaxed.cif,-0.00041426346,-0.7005501997175968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNdS2O_gen_output5_spg_129_129_struct_000047_spg129_relaxed.cif,-2.9239328,CeNdS2O_gen_output5_spg_129_129_struct_000047_spg129,3.0,1.6733200530681511
CrystalFormer-alex20,formula_CeH4Pt_gen_output0_spg_109_109_struct_000180_spg109_relaxed.cif,-0.0006847307,-7.404625396273338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeH4Pt_gen_output0_spg_109_109_struct_000180_spg109_relaxed.cif,-0.56429625,CeH4Pt_gen_output0_spg_109_109_struct_000180_spg109,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_CeTm(NiP)2_gen_output3_spg_164_164_struct_000030_spg164_relaxed.cif,-0.00051625073,-1.011230876223406e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTm(NiP)2_gen_output3_spg_164_164_struct_000030_spg164_relaxed.cif,-1.2167758,CeTm(NiP)2_gen_output3_spg_164_164_struct_000030_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ce2Sc3PtO8_gen_output4_spg_160_160_struct_000031_spg160_relaxed.cif,0.14497402,-2.9568425312520428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Sc3PtO8_gen_output4_spg_160_160_struct_000031_spg160_relaxed.cif,-3.5092719,Ce2Sc3PtO8_gen_output4_spg_160_160_struct_000031_spg160,4.071428571428571,1.4374722712498649
CrystalFormer-alex20,formula_Ce2TePd2_gen_output3_spg_127_127_struct_000046_spg127_relaxed.cif,0.0001674071,-2.2590061276728763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2TePd2_gen_output3_spg_127_127_struct_000046_spg127_relaxed.cif,-0.96929467,Ce2TePd2_gen_output3_spg_127_127_struct_000046_spg127,4.4,1.3564659966250536
CrystalFormer-alex20,formula_Ce2CoCu3Ge4_gen_output0_spg_115_115_struct_000177_spg115_relaxed.cif,-2.6423484e-05,-1.0503669363471773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2CoCu3Ge4_gen_output0_spg_115_115_struct_000177_spg115_relaxed.cif,-0.523353,Ce2CoCu3Ge4_gen_output0_spg_115_115_struct_000177_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ce4Y2Te5_gen_output0_spg_97_97_struct_000037_spg97_relaxed.cif,-0.0005762391,-2.28184439915766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Y2Te5_gen_output0_spg_97_97_struct_000037_spg97_relaxed.cif,-1.3420426,Ce4Y2Te5_gen_output0_spg_97_97_struct_000037_spg97,2.5454545454545454,1.1570838237598051
CrystalFormer-alex20,formula_Cs2BeInS4_gen_output0_spg_70_70_struct_000024_spg70_relaxed.cif,0.99893093,-0.2244344724024695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2BeInS4_gen_output0_spg_70_70_struct_000024_spg70_relaxed.cif,-1.2796212,Cs2BeInS4_gen_output0_spg_70_70_struct_000024_spg70,3.0,2.1213203435596424
CrystalFormer-alex20,formula_CeBPt3_gen_output10_spg_139_139_struct_000098_spg139_relaxed.cif,-0.0017446578,-7.621296234794928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeBPt3_gen_output10_spg_139_139_struct_000098_spg139_relaxed.cif,-0.3251351,CeBPt3_gen_output10_spg_139_139_struct_000098_spg139,3.2,2.4
CrystalFormer-alex20,formula_Ce2YMgC_gen_output4_spg_123_123_struct_000074_spg123_relaxed.cif,-0.00043543428,-1.1898239836616177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2YMgC_gen_output4_spg_123_123_struct_000074_spg123_relaxed.cif,-0.1504614,Ce2YMgC_gen_output4_spg_123_123_struct_000074_spg123,4.8,3.919183588453085
CrystalFormer-alex20,formula_Ce6FeAs2_gen_output1_spg_189_189_struct_000077_spg189_relaxed.cif,-0.00082943216,-0.2558995314662333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce6FeAs2_gen_output1_spg_189_189_struct_000077_spg189_relaxed.cif,-0.62828547,Ce6FeAs2_gen_output1_spg_189_189_struct_000077_spg189,5.333333333333333,2.6246692913372702
CrystalFormer-alex20,formula_Ce2NpS4_gen_output1_spg_122_122_struct_000006_spg122_relaxed.cif,-0.0009170994,-1.5846294039161073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2NpS4_gen_output1_spg_122_122_struct_000006_spg122_relaxed.cif,-2.1185102,Ce2NpS4_gen_output1_spg_122_122_struct_000006_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_CrIr2_gen_output1_spg_141_141_struct_000006_spg141_relaxed.cif,-0.0010261536,2.4073205781272432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrIr2_gen_output1_spg_141_141_struct_000006_spg141_relaxed.cif,-0.26911753,CrIr2_gen_output1_spg_141_141_struct_000006_spg141,12.0,0.0
CrystalFormer-alex20,formula_Ce2PrCu6_gen_output1_spg_191_191_struct_000025_spg191_relaxed.cif,-0.00010909885,-0.7123778710069223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2PrCu6_gen_output1_spg_191_191_struct_000025_spg191_relaxed.cif,-0.16961078,Ce2PrCu6_gen_output1_spg_191_191_struct_000025_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ce2Pr3DyAs6_gen_output15_spg_12_12_struct_000001_spg12_relaxed.cif,-0.0016332939,-8.193640922490706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Pr3DyAs6_gen_output15_spg_12_12_struct_000001_spg12_relaxed.cif,-1.474752,Ce2Pr3DyAs6_gen_output15_spg_12_12_struct_000001_spg12,6.0,0.0
CrystalFormer-alex20,formula_CeTm2Pb3_gen_output0_spg_116_116_struct_000003_spg116_relaxed.cif,-0.00038325787,-1.5540359346354988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTm2Pb3_gen_output0_spg_116_116_struct_000003_spg116_relaxed.cif,-0.4393565,CeTm2Pb3_gen_output0_spg_116_116_struct_000003_spg116,2.3333333333333335,0.74535599249993
CrystalFormer-alex20,formula_Ce2Np2TeSe6_gen_output4_spg_8_8_struct_000092_spg8_relaxed.cif,0.9963409,-0.0658557549736647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Np2TeSe6_gen_output4_spg_8_8_struct_000092_spg8_relaxed.cif,-1.6558355,Ce2Np2TeSe6_gen_output4_spg_8_8_struct_000092_spg8,4.545454545454546,1.1570838237598051
CrystalFormer-alex20,formula_CeMg2InRh2_gen_output0_spg_26_26_struct_000059_spg26_relaxed.cif,-0.0010471083,-0.0610253293234376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeMg2InRh2_gen_output0_spg_26_26_struct_000059_spg26_relaxed.cif,-0.58976173,CeMg2InRh2_gen_output0_spg_26_26_struct_000059_spg26,5.0,1.5275252316519468
CrystalFormer-alex20,formula_Ce5Er_gen_output0_spg_65_65_struct_000032_spg65_relaxed.cif,-0.0007374771,-1.3469208974676364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5Er_gen_output0_spg_65_65_struct_000032_spg65_relaxed.cif,0.19718653,Ce5Er_gen_output0_spg_65_65_struct_000032_spg65,12.0,0.0
CrystalFormer-alex20,formula_Ce7Mg_gen_output9_spg_225_225_struct_000064_spg225_relaxed.cif,-0.00042223185,-3.00637667415943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce7Mg_gen_output9_spg_225_225_struct_000064_spg225_relaxed.cif,0.16459435,Ce7Mg_gen_output9_spg_225_225_struct_000064_spg225,12.0,0.0
CrystalFormer-alex20,formula_CeNdHoAl_gen_output1_spg_99_99_struct_000011_spg99_relaxed.cif,-0.00030694157,-0.0411321035656966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNdHoAl_gen_output1_spg_99_99_struct_000011_spg99_relaxed.cif,-0.15759884,CeNdHoAl_gen_output1_spg_99_99_struct_000011_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_Ce3DyO6_gen_output3_spg_148_148_struct_000012_spg148_relaxed.cif,0.9979038,-1.940547978631247e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3DyO6_gen_output3_spg_148_148_struct_000012_spg148_relaxed.cif,-3.824739,Ce3DyO6_gen_output3_spg_148_148_struct_000012_spg148,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Cs2NpPbCl6_gen_output0_spg_59_59_struct_000010_spg59_relaxed.cif,1.0006891,-1.0087418964741446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NpPbCl6_gen_output0_spg_59_59_struct_000010_spg59_relaxed.cif,-2.0468168,Cs2NpPbCl6_gen_output0_spg_59_59_struct_000010_spg59,4.2,2.85657137141714
CrystalFormer-alex20,formula_Cs2InGaBr5_gen_output0_spg_36_36_struct_000057_spg36_relaxed.cif,0.99889624,-1.4718220014242724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2InGaBr5_gen_output0_spg_36_36_struct_000057_spg36_relaxed.cif,-1.5346953,Cs2InGaBr5_gen_output0_spg_36_36_struct_000057_spg36,3.0,2.581988897471611
CrystalFormer-alex20,formula_CoSi2NiO6_gen_output4_spg_15_15_struct_000028_spg15_relaxed.cif,1.0021884,-0.6848351647515174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoSi2NiO6_gen_output4_spg_15_15_struct_000028_spg15_relaxed.cif,-2.429198,CoSi2NiO6_gen_output4_spg_15_15_struct_000028_spg15,2.6,1.6852299546352718
CrystalFormer-alex20,formula_Ce3Pt2_gen_output9_spg_62_62_struct_000094_spg62_relaxed.cif,-0.0006634332,-0.019056803594997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Pt2_gen_output9_spg_62_62_struct_000094_spg62_relaxed.cif,-0.8218818,Ce3Pt2_gen_output9_spg_62_62_struct_000094_spg62,5.6,1.854723699099141
CrystalFormer-alex20,formula_Ce2InGe4Rh3_gen_output0_spg_115_115_struct_000265_spg115_relaxed.cif,-0.00021983683,-0.0548671517120252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2InGe4Rh3_gen_output0_spg_115_115_struct_000265_spg115_relaxed.cif,-0.7367245,Ce2InGe4Rh3_gen_output0_spg_115_115_struct_000265_spg115,6.0,5.176871642217914
CrystalFormer-alex20,formula_Cs2HgBi2Pb_gen_output0_spg_72_72_struct_000078_spg72_relaxed.cif,0.00017810613,5.4558120717585167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2HgBi2Pb_gen_output0_spg_72_72_struct_000078_spg72_relaxed.cif,-0.34179735,Cs2HgBi2Pb_gen_output0_spg_72_72_struct_000078_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Cs2MnTe2_gen_output0_spg_72_72_struct_000084_spg72_relaxed.cif,0.99651563,-9.92702879084424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2MnTe2_gen_output0_spg_72_72_struct_000084_spg72_relaxed.cif,-0.8479186,Cs2MnTe2_gen_output0_spg_72_72_struct_000084_spg72,4.8,2.7129319932501077
CrystalFormer-alex20,formula_Ce4ErN4_gen_output1_spg_87_87_struct_000010_spg87_relaxed.cif,-0.0004350394,-2.0652784121435306e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4ErN4_gen_output1_spg_87_87_struct_000010_spg87_relaxed.cif,-1.6015681,Ce4ErN4_gen_output1_spg_87_87_struct_000010_spg87,5.333333333333333,0.6666666666666666
CrystalFormer-alex20,formula_Cs2Nd2MnS6_gen_output7_spg_12_12_struct_000040_spg12_relaxed.cif,0.0014851317,-1.6113168493593004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2Nd2MnS6_gen_output7_spg_12_12_struct_000040_spg12_relaxed.cif,-1.7206106,Cs2Nd2MnS6_gen_output7_spg_12_12_struct_000040_spg12,3.272727272727273,2.489647988659846
CrystalFormer-alex20,formula_Cs2InFeI6_gen_output15_spg_225_225_struct_000062_spg225_relaxed.cif,0.0015746132,1.549870082357082e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2InFeI6_gen_output15_spg_225_225_struct_000062_spg225_relaxed.cif,-0.86846423,Cs2InFeI6_gen_output15_spg_225_225_struct_000062_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Ce5PtPb3_gen_output0_spg_193_193_struct_000178_spg193_relaxed.cif,-0.0003738813,-0.3182880503005303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5PtPb3_gen_output0_spg_193_193_struct_000178_spg193_relaxed.cif,-0.5516901,Ce5PtPb3_gen_output0_spg_193_193_struct_000178_spg193,6.111111111111111,3.0347778408328137
CrystalFormer-alex20,formula_Ce4SnRh_gen_output4_spg_15_15_struct_000009_spg15_relaxed.cif,7.6413155e-05,-0.3593572132999689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4SnRh_gen_output4_spg_15_15_struct_000009_spg15_relaxed.cif,-0.51114273,Ce4SnRh_gen_output4_spg_15_15_struct_000009_spg15,3.6666666666666665,3.299831645537222
CrystalFormer-alex20,formula_CeDy2Tm5_gen_output0_spg_42_42_struct_000007_spg42_relaxed.cif,-0.00084784627,-0.0999957435741561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeDy2Tm5_gen_output0_spg_42_42_struct_000007_spg42_relaxed.cif,0.0049528927,CeDy2Tm5_gen_output0_spg_42_42_struct_000007_spg42,12.0,0.0
CrystalFormer-alex20,formula_CeBPd2_gen_output0_spg_181_181_struct_000029_spg181_relaxed.cif,-0.00041218847,-0.0486659722001729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeBPd2_gen_output0_spg_181_181_struct_000029_spg181_relaxed.cif,-0.6712887,CeBPd2_gen_output0_spg_181_181_struct_000029_spg181,5.0,4.123105625617661
CrystalFormer-alex20,formula_Ce4Al2In5_gen_output0_spg_10_10_struct_000107_spg10_relaxed.cif,0.0001415573,-1.5360022298186955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Al2In5_gen_output0_spg_10_10_struct_000107_spg10_relaxed.cif,-0.39906454,Ce4Al2In5_gen_output0_spg_10_10_struct_000107_spg10,10.545454545454545,1.304790917673393
CrystalFormer-alex20,formula_Ce5Pt4_gen_output0_spg_46_46_struct_000059_spg46_relaxed.cif,-0.00032017753,-1.3105083130054265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5Pt4_gen_output0_spg_46_46_struct_000059_spg46_relaxed.cif,-0.8757061,Ce5Pt4_gen_output0_spg_46_46_struct_000059_spg46,4.666666666666667,0.9428090415820635
CrystalFormer-alex20,formula_Ce4Hg4Pb_gen_output1_spg_87_87_struct_000052_spg87_relaxed.cif,-0.0021181665,-1.1519052824964051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Hg4Pb_gen_output1_spg_87_87_struct_000052_spg87_relaxed.cif,-0.1841342,Ce4Hg4Pb_gen_output1_spg_87_87_struct_000052_spg87,9.11111111111111,0.9938079899999065
CrystalFormer-alex20,formula_Cs2EuNpI6_gen_output1_spg_59_59_struct_000006_spg59_relaxed.cif,0.9988729,-0.4143286166111027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2EuNpI6_gen_output1_spg_59_59_struct_000006_spg59_relaxed.cif,-1.5431312,Cs2EuNpI6_gen_output1_spg_59_59_struct_000006_spg59,3.4,1.7435595774162695
CrystalFormer-alex20,formula_Ce2PdRh_gen_output0_spg_51_51_struct_000060_spg51_relaxed.cif,-0.0006836578,-0.5108141646724802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2PdRh_gen_output0_spg_51_51_struct_000060_spg51_relaxed.cif,-0.69423485,Ce2PdRh_gen_output0_spg_51_51_struct_000060_spg51,8.5,1.6583123951777
CrystalFormer-alex20,formula_CeSmPdAu2_gen_output1_spg_4_4_struct_000056_spg4_relaxed.cif,0.001165323,-0.4426172830856085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSmPdAu2_gen_output1_spg_4_4_struct_000056_spg4_relaxed.cif,-0.79661155,CeSmPdAu2_gen_output1_spg_4_4_struct_000056_spg4,5.4,1.3564659966250536
CrystalFormer-alex20,formula_Ce4Pt3_gen_output1_spg_82_82_struct_000072_spg82_relaxed.cif,-0.00032925233,6.337876679330869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Pt3_gen_output1_spg_82_82_struct_000072_spg82_relaxed.cif,-0.9504969,Ce4Pt3_gen_output1_spg_82_82_struct_000072_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Ce3Th2Sn3_gen_output0_spg_193_193_struct_000142_spg193_relaxed.cif,0.0015234612,5.385115664517612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Th2Sn3_gen_output0_spg_193_193_struct_000142_spg193_relaxed.cif,-0.55437696,Ce3Th2Sn3_gen_output0_spg_193_193_struct_000142_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Ce2Mg4Sc4In_gen_output0_spg_71_71_struct_000098_spg71_relaxed.cif,-0.0013321564,-2.801071030468364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Mg4Sc4In_gen_output0_spg_71_71_struct_000098_spg71_relaxed.cif,0.24048221,Ce2Mg4Sc4In_gen_output0_spg_71_71_struct_000098_spg71,2.3636363636363638,2.0123585110162416
CrystalFormer-alex20,formula_Cs2ErFeCl6_gen_output1_spg_164_164_struct_000021_spg164_relaxed.cif,-0.00085324794,-1.4758557853630922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2ErFeCl6_gen_output1_spg_164_164_struct_000021_spg164_relaxed.cif,-2.2151928,Cs2ErFeCl6_gen_output1_spg_164_164_struct_000021_spg164,4.8,3.919183588453085
CrystalFormer-alex20,formula_Ce3(Pr2Dy)2_gen_output0_spg_156_156_struct_000019_spg156_relaxed.cif,-0.0006511137,-0.0144413359454301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3(Pr2Dy)2_gen_output0_spg_156_156_struct_000019_spg156_relaxed.cif,0.113980204,Ce3(Pr2Dy)2_gen_output0_spg_156_156_struct_000019_spg156,11.555555555555555,0.8314794192830981
CrystalFormer-alex20,formula_CeSbTe2O_gen_output5_spg_129_129_struct_000009_spg129_relaxed.cif,0.99955475,-5.0153402019383305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSbTe2O_gen_output5_spg_129_129_struct_000009_spg129_relaxed.cif,-1.771576,CeSbTe2O_gen_output5_spg_129_129_struct_000009_spg129,4.0,1.6733200530681511
CrystalFormer-alex20,formula_Ce3Mg_gen_output0_spg_194_194_struct_000087_spg194_relaxed.cif,-8.1751496e-05,4.5719378204955095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Mg_gen_output0_spg_194_194_struct_000087_spg194_relaxed.cif,0.1330528,Ce3Mg_gen_output0_spg_194_194_struct_000087_spg194,12.0,0.0
CrystalFormer-alex20,formula_Co2ReOs_gen_output0_spg_19_19_struct_000038_spg19_relaxed.cif,-0.003192015,-6.006059308216336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Co2ReOs_gen_output0_spg_19_19_struct_000038_spg19_relaxed.cif,-0.06929386,Co2ReOs_gen_output0_spg_19_19_struct_000038_spg19,11.75,0.4330127018922193
CrystalFormer-alex20,formula_Ce3Nd4TmS8_gen_output6_spg_166_166_struct_000013_spg166_relaxed.cif,-0.0007008277,-9.496837538964425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Nd4TmS8_gen_output6_spg_166_166_struct_000013_spg166_relaxed.cif,-2.2795613,Ce3Nd4TmS8_gen_output6_spg_166_166_struct_000013_spg166,6.0,0.0
CrystalFormer-alex20,formula_Ce2ErZn6_gen_output2_spg_191_191_struct_000011_spg191_relaxed.cif,-0.0014205277,-1.160011119332589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2ErZn6_gen_output2_spg_191_191_struct_000011_spg191_relaxed.cif,-0.34381497,Ce2ErZn6_gen_output2_spg_191_191_struct_000011_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Co2NiH_gen_output0_spg_205_205_struct_000043_spg205_relaxed.cif,0.0002523437,-27.377031397115463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Co2NiH_gen_output0_spg_205_205_struct_000043_spg205_relaxed.cif,0.7286514,Co2NiH_gen_output0_spg_205_205_struct_000043_spg205,8.0,0.0
CrystalFormer-alex20,formula_Cs2Cr2SiSe4_gen_output0_spg_70_70_struct_000057_spg70_relaxed.cif,0.9976814,-0.631505595215221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2Cr2SiSe4_gen_output0_spg_70_70_struct_000057_spg70_relaxed.cif,-0.85689294,Cs2Cr2SiSe4_gen_output0_spg_70_70_struct_000057_spg70,3.7777777777777777,2.8588178511708016
CrystalFormer-alex20,formula_CeNpO4_gen_output0_spg_141_141_struct_000026_spg141_relaxed.cif,0.99918413,-2.2376878448049875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNpO4_gen_output0_spg_141_141_struct_000026_spg141_relaxed.cif,-3.5688803,CeNpO4_gen_output0_spg_141_141_struct_000026_spg141,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Co(NiTe2)2_gen_output2_spg_227_227_struct_000003_spg227_relaxed.cif,0.0016963221,3.371494995069046e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Co(NiTe2)2_gen_output2_spg_227_227_struct_000003_spg227_relaxed.cif,-0.34665424,Co(NiTe2)2_gen_output2_spg_227_227_struct_000003_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_Ce3Sm2Sb3_gen_output2_spg_193_193_struct_000024_spg193_relaxed.cif,-0.0004038401,-9.743781321602489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Sm2Sb3_gen_output2_spg_193_193_struct_000024_spg193_relaxed.cif,-0.9662236,Ce3Sm2Sb3_gen_output2_spg_193_193_struct_000024_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_Ce3Pm2NpRh3_gen_output0_spg_46_46_struct_000014_spg46_relaxed.cif,-0.0012273192,-0.0066593470169457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Pm2NpRh3_gen_output0_spg_46_46_struct_000014_spg46_relaxed.cif,-0.46837932,Ce3Pm2NpRh3_gen_output0_spg_46_46_struct_000014_spg46,2.888888888888889,2.557969874049186
CrystalFormer-alex20,formula_Ce4Ge6Os7_gen_output0_spg_229_229_struct_000061_spg229_relaxed.cif,-0.0009752363,-1.372304416239339e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Ge6Os7_gen_output0_spg_229_229_struct_000061_spg229_relaxed.cif,-0.4584453,Ce4Ge6Os7_gen_output0_spg_229_229_struct_000061_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_Ce5SmAu_gen_output1_spg_9_9_struct_000026_spg9_relaxed.cif,-0.0001957789,-0.0224102466079872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5SmAu_gen_output1_spg_9_9_struct_000026_spg9_relaxed.cif,-0.10843666,Ce5SmAu_gen_output1_spg_9_9_struct_000026_spg9,3.0,2.878491668515698
CrystalFormer-alex20,formula_CeNp(GaO4)2_gen_output0_spg_82_82_struct_000035_spg82_relaxed.cif,0.9999809,-2.0922166230142047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNp(GaO4)2_gen_output0_spg_82_82_struct_000035_spg82_relaxed.cif,-2.9423814,CeNp(GaO4)2_gen_output0_spg_82_82_struct_000035_spg82,2.3333333333333335,2.1343747458109497
CrystalFormer-alex20,formula_Cs2NpF6_gen_output0_spg_164_164_struct_000152_spg164_relaxed.cif,1.0011303,-0.8254646486276075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NpF6_gen_output0_spg_164_164_struct_000152_spg164_relaxed.cif,-3.5387444,Cs2NpF6_gen_output0_spg_164_164_struct_000152_spg164,4.0,4.546060565661952
CrystalFormer-alex20,formula_CeCuRh_gen_output1_spg_187_187_struct_000078_spg187_relaxed.cif,-0.0007836446,-1.548029815504531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeCuRh_gen_output1_spg_187_187_struct_000078_spg187_relaxed.cif,-0.5204316,CeCuRh_gen_output1_spg_187_187_struct_000078_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_CePbO3_gen_output2_spg_227_227_struct_000074_spg227_relaxed.cif,0.0026306808,-3.956444192342909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePbO3_gen_output2_spg_227_227_struct_000074_spg227_relaxed.cif,-2.778798,CePbO3_gen_output2_spg_227_227_struct_000074_spg227,3.6,1.9595917942265428
CrystalFormer-alex20,formula_CeDyPt_gen_output4_spg_189_189_struct_000085_spg189_relaxed.cif,-0.0012578964,-0.3768716146671795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeDyPt_gen_output4_spg_189_189_struct_000085_spg189_relaxed.cif,-0.86335385,CeDyPt_gen_output4_spg_189_189_struct_000085_spg189,5.333333333333333,2.0548046676563256
CrystalFormer-alex20,formula_Cs2Al2InI6_gen_output2_spg_12_12_struct_000049_spg12_relaxed.cif,0.9995247,-0.2233286031075546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2Al2InI6_gen_output2_spg_12_12_struct_000049_spg12_relaxed.cif,-1.241756,Cs2Al2InI6_gen_output2_spg_12_12_struct_000049_spg12,3.090909090909091,2.466301812045552
CrystalFormer-alex20,formula_Ce2Gd3TmIn_gen_output0_spg_9_9_struct_000066_spg9_relaxed.cif,-0.00027556717,-0.423861699546411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Gd3TmIn_gen_output0_spg_9_9_struct_000066_spg9_relaxed.cif,-0.10535066,Ce2Gd3TmIn_gen_output0_spg_9_9_struct_000066_spg9,7.714285714285714,4.365916225696035
CrystalFormer-alex20,formula_Ce3Zn3Sn4_gen_output1_spg_220_220_struct_000006_spg220_relaxed.cif,0.0016639233,-2.1536151404206445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Zn3Sn4_gen_output1_spg_220_220_struct_000006_spg220_relaxed.cif,-0.47732022,Ce3Zn3Sn4_gen_output1_spg_220_220_struct_000006_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Cs2GaWSe4_gen_output0_spg_70_70_struct_000030_spg70_relaxed.cif,0.9985994,-1.7633341080177185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2GaWSe4_gen_output0_spg_70_70_struct_000030_spg70_relaxed.cif,-1.0513977,Cs2GaWSe4_gen_output0_spg_70_70_struct_000030_spg70,3.0,2.1213203435596424
CrystalFormer-alex20,formula_Cs2NpTe4Pb_gen_output0_spg_121_121_struct_000029_spg121_relaxed.cif,1.0006589,-0.5987024370026934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NpTe4Pb_gen_output0_spg_121_121_struct_000029_spg121_relaxed.cif,-1.0888613,Cs2NpTe4Pb_gen_output0_spg_121_121_struct_000029_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_Ce3TlH3_gen_output0_spg_223_223_struct_000018_spg223_relaxed.cif,-0.0005628802,-0.3798371104875141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3TlH3_gen_output0_spg_223_223_struct_000018_spg223_relaxed.cif,-0.5974921,Ce3TlH3_gen_output0_spg_223_223_struct_000018_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_CeAuN2_gen_output0_spg_180_180_struct_000030_spg180_relaxed.cif,0.0014435202,-0.8645947189965089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeAuN2_gen_output0_spg_180_180_struct_000030_spg180_relaxed.cif,-0.48941493,CeAuN2_gen_output0_spg_180_180_struct_000030_spg180,1.5,0.5
CrystalFormer-alex20,formula_Cs2FeGeSe4_gen_output1_spg_70_70_struct_000000_spg70_relaxed.cif,0.9976616,-2.466096601522585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2FeGeSe4_gen_output1_spg_70_70_struct_000000_spg70_relaxed.cif,-0.8826555,Cs2FeGeSe4_gen_output1_spg_70_70_struct_000000_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Ce2Np2Te3As2Se7_gen_output1_spg_1_1_struct_000097_spg1_relaxed.cif,0.9973053,-0.0365485242316235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Np2Te3As2Se7_gen_output1_spg_1_1_struct_000097_spg1_relaxed.cif,-1.2545679,Ce2Np2Te3As2Se7_gen_output1_spg_1_1_struct_000097_spg1,2.4375,1.4128318194321643
CrystalFormer-alex20,formula_CePm2CuS5_gen_output1_spg_36_36_struct_000035_spg36_relaxed.cif,1.0007939,-7.726917652055089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePm2CuS5_gen_output1_spg_36_36_struct_000035_spg36_relaxed.cif,-2.0422356,CePm2CuS5_gen_output1_spg_36_36_struct_000035_spg36,4.333333333333333,2.4037008503093267
CrystalFormer-alex20,formula_Ce5(SbOs)2_gen_output0_spg_64_64_struct_000075_spg64_relaxed.cif,9.23723e-05,-0.6366449006052894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5(SbOs)2_gen_output0_spg_64_64_struct_000075_spg64_relaxed.cif,-0.636565,Ce5(SbOs)2_gen_output0_spg_64_64_struct_000075_spg64,5.555555555555555,2.454524670486058
CrystalFormer-alex20,formula_Ce6DySn10_gen_output0_spg_162_162_struct_000003_spg162_relaxed.cif,0.000731986,-1.2079029082821726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce6DySn10_gen_output0_spg_162_162_struct_000003_spg162_relaxed.cif,-0.60852027,Ce6DySn10_gen_output0_spg_162_162_struct_000003_spg162,6.823529411764706,1.4239668749306122
CrystalFormer-alex20,formula_Ce6Bi10Ir_gen_output0_spg_162_162_struct_000063_spg162_relaxed.cif,-0.0006723888,-3.5981290627031203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce6Bi10Ir_gen_output0_spg_162_162_struct_000063_spg162_relaxed.cif,-0.6276753,Ce6Bi10Ir_gen_output0_spg_162_162_struct_000063_spg162,6.117647058823529,2.3485252679620148
CrystalFormer-alex20,formula_Cs2AlTe2_gen_output0_spg_72_72_struct_000042_spg72_relaxed.cif,0.99977005,-0.9843235704693948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2AlTe2_gen_output0_spg_72_72_struct_000042_spg72_relaxed.cif,-1.0390602,Cs2AlTe2_gen_output0_spg_72_72_struct_000042_spg72,4.8,2.7129319932501077
CrystalFormer-alex20,formula_CeSbRh_gen_output2_spg_186_186_struct_000019_spg186_relaxed.cif,-0.00095499307,-8.304277047148249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSbRh_gen_output2_spg_186_186_struct_000019_spg186_relaxed.cif,-1.0053968,CeSbRh_gen_output2_spg_186_186_struct_000019_spg186,5.0,1.4142135623730951
CrystalFormer-alex20,formula_CeTh3Mg_gen_output0_spg_186_186_struct_000164_spg186_relaxed.cif,0.00061121956,2.8313917179848915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTh3Mg_gen_output0_spg_186_186_struct_000164_spg186_relaxed.cif,0.085997,CeTh3Mg_gen_output0_spg_186_186_struct_000164_spg186,12.0,0.0
CrystalFormer-alex20,formula_Ce2PrTe3_gen_output2_spg_71_71_struct_000036_spg71_relaxed.cif,0.0016210899,-0.0848900735207429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2PrTe3_gen_output2_spg_71_71_struct_000036_spg71_relaxed.cif,-1.556552,Ce2PrTe3_gen_output2_spg_71_71_struct_000036_spg71,6.0,0.0
CrystalFormer-alex20,formula_Ce2MgN2_gen_output0_spg_60_60_struct_000031_spg60_relaxed.cif,0.001544293,-0.1828965017057852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2MgN2_gen_output0_spg_60_60_struct_000031_spg60_relaxed.cif,-1.2963519,Ce2MgN2_gen_output0_spg_60_60_struct_000031_spg60,2.4,1.3564659966250538
CrystalFormer-alex20,formula_Ce2Si4Ni3Pt_gen_output0_spg_115_115_struct_000271_spg115_relaxed.cif,-0.00031080842,8.588797212564177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Si4Ni3Pt_gen_output0_spg_115_115_struct_000271_spg115_relaxed.cif,-0.88580084,Ce2Si4Ni3Pt_gen_output0_spg_115_115_struct_000271_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ce2NpPd4_gen_output0_spg_122_122_struct_000276_spg122_relaxed.cif,-7.5407326e-05,-1.2432472937006437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2NpPd4_gen_output0_spg_122_122_struct_000276_spg122_relaxed.cif,-0.5915375,Ce2NpPd4_gen_output0_spg_122_122_struct_000276_spg122,8.0,0.0
CrystalFormer-alex20,formula_CeEr(ScS2)2_gen_output0_spg_10_10_struct_000235_spg10_relaxed.cif,-0.0015228279,-2.0214724747288008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeEr(ScS2)2_gen_output0_spg_10_10_struct_000235_spg10_relaxed.cif,-2.1920455,CeEr(ScS2)2_gen_output0_spg_10_10_struct_000235_spg10,6.0,0.0
CrystalFormer-alex20,formula_Ce2Zn3Os_gen_output0_spg_69_69_struct_000036_spg69_relaxed.cif,-0.0003429614,-1.8287183897607653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Zn3Os_gen_output0_spg_69_69_struct_000036_spg69_relaxed.cif,-0.30611885,Ce2Zn3Os_gen_output0_spg_69_69_struct_000036_spg69,6.166666666666667,4.487637339278754
CrystalFormer-alex20,formula_CeNpPd3_gen_output6_spg_194_194_struct_000083_spg194_relaxed.cif,0.0001106523,-1.940823151374672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNpPd3_gen_output6_spg_194_194_struct_000083_spg194_relaxed.cif,-0.46900725,CeNpPd3_gen_output6_spg_194_194_struct_000083_spg194,5.2,1.6
CrystalFormer-alex20,formula_CeTh2Rh_gen_output16_spg_62_62_struct_000020_spg62_relaxed.cif,3.7956983e-05,-5.3978415188272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTh2Rh_gen_output16_spg_62_62_struct_000020_spg62_relaxed.cif,-0.44814444,CeTh2Rh_gen_output16_spg_62_62_struct_000020_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Cs(InI)2_gen_output5_spg_15_15_struct_000088_spg15_relaxed.cif,0.994794,-0.2936037725347341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs(InI)2_gen_output5_spg_15_15_struct_000088_spg15_relaxed.cif,-0.93730426,Cs(InI)2_gen_output5_spg_15_15_struct_000088_spg15,3.2,1.9390719429665317
CrystalFormer-alex20,formula_CeTmCuPt_gen_output4_spg_38_38_struct_000049_spg38_relaxed.cif,-0.00075329095,-0.0655741440299633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTmCuPt_gen_output4_spg_38_38_struct_000049_spg38_relaxed.cif,-0.7399318,CeTmCuPt_gen_output4_spg_38_38_struct_000049_spg38,8.0,1.0
CrystalFormer-alex20,formula_CePaOs4_gen_output2_spg_216_216_struct_000003_spg216_relaxed.cif,-0.00077560544,-1.2604190427848837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePaOs4_gen_output2_spg_216_216_struct_000003_spg216_relaxed.cif,-0.25916433,CePaOs4_gen_output2_spg_216_216_struct_000003_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_CeSm4DyTm2_gen_output0_spg_47_47_struct_000025_spg47_relaxed.cif,-0.00051354617,-0.1446288819899682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSm4DyTm2_gen_output0_spg_47_47_struct_000025_spg47_relaxed.cif,0.031396925,CeSm4DyTm2_gen_output0_spg_47_47_struct_000025_spg47,12.0,0.0
CrystalFormer-alex20,formula_CeMgPb_gen_output0_spg_187_187_struct_000197_spg187_relaxed.cif,-0.00072580576,-2.084883190157892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeMgPb_gen_output0_spg_187_187_struct_000197_spg187_relaxed.cif,-0.2932457,CeMgPb_gen_output0_spg_187_187_struct_000197_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_CeSeS2N_gen_output5_spg_14_14_struct_000076_spg14_relaxed.cif,0.079242215,-1.5111229648702438e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSeS2N_gen_output5_spg_14_14_struct_000076_spg14_relaxed.cif,-1.3760127,CeSeS2N_gen_output5_spg_14_14_struct_000076_spg14,1.6,0.7999999999999999
CrystalFormer-alex20,formula_CePaAs2_gen_output0_spg_141_141_struct_000011_spg141_relaxed.cif,-0.0015822053,-8.596771966221297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePaAs2_gen_output0_spg_141_141_struct_000011_spg141_relaxed.cif,-1.245087,CePaAs2_gen_output0_spg_141_141_struct_000011_spg141,6.0,0.0
CrystalFormer-alex20,formula_ClF_gen_output0_spg_88_88_struct_000069_spg88_relaxed.cif,1.000378,-0.4690334278134553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_ClF_gen_output0_spg_88_88_struct_000069_spg88_relaxed.cif,-0.668277,ClF_gen_output0_spg_88_88_struct_000069_spg88,1.0,0.0
CrystalFormer-alex20,formula_CePr3Er4_gen_output0_spg_31_31_struct_000006_spg31_relaxed.cif,-0.0009795912,-0.0151265331249393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePr3Er4_gen_output0_spg_31_31_struct_000006_spg31_relaxed.cif,0.02430515,CePr3Er4_gen_output0_spg_31_31_struct_000006_spg31,12.0,0.0
CrystalFormer-alex20,formula_CeSi(GePt2)2_gen_output1_spg_31_31_struct_000039_spg31_relaxed.cif,1.4103949e-05,-0.1707759502897503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSi(GePt2)2_gen_output1_spg_31_31_struct_000039_spg31_relaxed.cif,-0.7435976,CeSi(GePt2)2_gen_output1_spg_31_31_struct_000039_spg31,4.5,1.6583123951777
CrystalFormer-alex20,formula_Ce5Pt3_gen_output0_spg_69_69_struct_000072_spg69_relaxed.cif,-0.00052889436,-7.962201267731286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5Pt3_gen_output0_spg_69_69_struct_000072_spg69_relaxed.cif,-1.0113798,Ce5Pt3_gen_output0_spg_69_69_struct_000072_spg69,6.0,1.5275252316519468
CrystalFormer-alex20,formula_Ce4PmSe5_gen_output0_spg_87_87_struct_000029_spg87_relaxed.cif,-0.0009760484,-1.1279433586732849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4PmSe5_gen_output0_spg_87_87_struct_000029_spg87_relaxed.cif,-2.0753834,Ce4PmSe5_gen_output0_spg_87_87_struct_000029_spg87,6.0,0.0
CrystalFormer-alex20,formula_Ce2Pt_gen_output0_spg_136_136_struct_000196_spg136_relaxed.cif,-0.0004920475,-1.4535242495549276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Pt_gen_output0_spg_136_136_struct_000196_spg136_relaxed.cif,-0.6666385,Ce2Pt_gen_output0_spg_136_136_struct_000196_spg136,5.333333333333333,1.4907119849998598
CrystalFormer-alex20,formula_Cs(InSn)3_gen_output4_spg_148_148_struct_000070_spg148_relaxed.cif,0.0003748648,-1.9409590226601415e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs(InSn)3_gen_output4_spg_148_148_struct_000070_spg148_relaxed.cif,-0.09605181,Cs(InSn)3_gen_output4_spg_148_148_struct_000070_spg148,6.571428571428571,1.3997084244475304
CrystalFormer-alex20,formula_Ce5Sb3_gen_output1_spg_193_193_struct_000073_spg193_relaxed.cif,-0.00015443191,-1.0681425991834521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5Sb3_gen_output1_spg_193_193_struct_000073_spg193_relaxed.cif,-0.93778753,Ce5Sb3_gen_output1_spg_193_193_struct_000073_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Ce4Al12Zn_gen_output0_spg_229_229_struct_000019_spg229_relaxed.cif,-7.5645745e-05,-1.078981328722634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Al12Zn_gen_output0_spg_229_229_struct_000019_spg229_relaxed.cif,-0.39119416,Ce4Al12Zn_gen_output0_spg_229_229_struct_000019_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_Cs2KWCl6_gen_output1_spg_59_59_struct_000001_spg59_relaxed.cif,1.0026196,-0.4313795111806237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2KWCl6_gen_output1_spg_59_59_struct_000001_spg59_relaxed.cif,-1.859624,Cs2KWCl6_gen_output1_spg_59_59_struct_000001_spg59,4.2,4.354308211415448
CrystalFormer-alex20,formula_CePrGaRh_gen_output4_spg_38_38_struct_000061_spg38_relaxed.cif,-0.00085158646,-0.0961479518903421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePrGaRh_gen_output4_spg_38_38_struct_000061_spg38_relaxed.cif,-0.68621635,CePrGaRh_gen_output4_spg_38_38_struct_000061_spg38,5.75,0.4330127018922193
CrystalFormer-alex20,formula_CeZnBrCl2_gen_output0_spg_40_40_struct_000008_spg40_relaxed.cif,0.99932337,-0.9478224317860298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeZnBrCl2_gen_output0_spg_40_40_struct_000008_spg40_relaxed.cif,-1.8561234,CeZnBrCl2_gen_output0_spg_40_40_struct_000008_spg40,2.6,0.8
CrystalFormer-alex20,formula_CeErCuPt_gen_output0_spg_216_216_struct_000031_spg216_relaxed.cif,-0.0014097989,-0.8122232578022558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeErCuPt_gen_output0_spg_216_216_struct_000031_spg216_relaxed.cif,-0.7088405,CeErCuPt_gen_output0_spg_216_216_struct_000031_spg216,8.0,0.0
CrystalFormer-alex20,formula_CeSbO4_gen_output0_spg_88_88_struct_000009_spg88_relaxed.cif,0.9993367,-1.381308092148568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSbO4_gen_output0_spg_88_88_struct_000009_spg88_relaxed.cif,-2.9062965,CeSbO4_gen_output0_spg_88_88_struct_000009_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_CeErRhAu_gen_output0_spg_99_99_struct_000040_spg99_relaxed.cif,-0.0009168461,-0.5723100682652578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeErRhAu_gen_output0_spg_99_99_struct_000040_spg99_relaxed.cif,-0.81182945,CeErRhAu_gen_output0_spg_99_99_struct_000040_spg99,8.0,0.0
CrystalFormer-alex20,formula_CeAlTe3_gen_output0_spg_40_40_struct_000003_spg40_relaxed.cif,0.9991511,-0.1621129245918899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeAlTe3_gen_output0_spg_40_40_struct_000003_spg40_relaxed.cif,-1.2182568,CeAlTe3_gen_output0_spg_40_40_struct_000003_spg40,2.8,1.9390719429665315
CrystalFormer-alex20,formula_CeSiPt_gen_output2_spg_187_187_struct_000073_spg187_relaxed.cif,-0.0006846972,-8.09309911222115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSiPt_gen_output2_spg_187_187_struct_000073_spg187_relaxed.cif,-1.1199375,CeSiPt_gen_output2_spg_187_187_struct_000073_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_ClO3F_gen_output0_spg_19_19_struct_000142_spg19_relaxed.cif,0.0044562556,-0.9163476345471322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_ClO3F_gen_output0_spg_19_19_struct_000142_spg19_relaxed.cif,-0.6388024,ClO3F_gen_output0_spg_19_19_struct_000142_spg19,1.0,0.0
CrystalFormer-alex20,formula_CrPd5Pt2_gen_output0_spg_55_55_struct_000024_spg55_relaxed.cif,-0.0010889098,-6.67393338100747e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrPd5Pt2_gen_output0_spg_55_55_struct_000024_spg55_relaxed.cif,-0.110558,CrPd5Pt2_gen_output0_spg_55_55_struct_000024_spg55,12.0,0.0
CrystalFormer-alex20,formula_CeCdBiO_gen_output1_spg_129_129_struct_000023_spg129_relaxed.cif,-2.6077032e-05,-0.6461956039805355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeCdBiO_gen_output1_spg_129_129_struct_000023_spg129_relaxed.cif,-1.7920799,CeCdBiO_gen_output1_spg_129_129_struct_000023_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_CePm2Mg_gen_output8_spg_123_123_struct_000047_spg123_relaxed.cif,-0.0009185821,-1.5572140654137906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePm2Mg_gen_output8_spg_123_123_struct_000047_spg123_relaxed.cif,0.024075523,CePm2Mg_gen_output8_spg_123_123_struct_000047_spg123,12.0,0.0
CrystalFormer-alex20,formula_Cs2In3Bi5_gen_output0_spg_72_72_struct_000021_spg72_relaxed.cif,0.8245646,-1.1416718431511697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2In3Bi5_gen_output0_spg_72_72_struct_000021_spg72_relaxed.cif,-0.28494266,Cs2In3Bi5_gen_output0_spg_72_72_struct_000021_spg72,6.8,4.621688003316537
CrystalFormer-alex20,formula_Cl4F_gen_output0_spg_13_13_struct_000171_spg13_relaxed.cif,1.0000974,-4.161210357930471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cl4F_gen_output0_spg_13_13_struct_000171_spg13_relaxed.cif,-0.71472037,Cl4F_gen_output0_spg_13_13_struct_000171_spg13,1.6,0.48989794855663565
CrystalFormer-alex20,formula_CeErNiAu_gen_output4_spg_38_38_struct_000038_spg38_relaxed.cif,-0.0004993379,-0.0222380936339938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeErNiAu_gen_output4_spg_38_38_struct_000038_spg38_relaxed.cif,-0.6262837,CeErNiAu_gen_output4_spg_38_38_struct_000038_spg38,8.0,1.0
CrystalFormer-alex20,formula_Ce6CrCl8_gen_output1_spg_148_148_struct_000036_spg148_relaxed.cif,-0.0002373457,-1.846676684713124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce6CrCl8_gen_output1_spg_148_148_struct_000036_spg148_relaxed.cif,-1.9900246,Ce6CrCl8_gen_output1_spg_148_148_struct_000036_spg148,4.8,1.4696938456699067
CrystalFormer-alex20,formula_Ce3Pr2ErSe6_gen_output7_spg_12_12_struct_000003_spg12_relaxed.cif,-0.0007755086,-8.903026509272593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Pr2ErSe6_gen_output7_spg_12_12_struct_000003_spg12_relaxed.cif,-2.0741792,Ce3Pr2ErSe6_gen_output7_spg_12_12_struct_000003_spg12,6.0,0.0
CrystalFormer-alex20,formula_Ce2NpSi2_gen_output1_spg_127_127_struct_000056_spg127_relaxed.cif,0.00041427836,-0.7960485031067194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2NpSi2_gen_output1_spg_127_127_struct_000056_spg127_relaxed.cif,-0.4535735,Ce2NpSi2_gen_output1_spg_127_127_struct_000056_spg127,3.6,2.244994432064365
CrystalFormer-alex20,formula_Ce2InGa3Ni4_gen_output0_spg_115_115_struct_000026_spg115_relaxed.cif,-0.0009556748,-0.1796469463187808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2InGa3Ni4_gen_output0_spg_115_115_struct_000026_spg115_relaxed.cif,-0.5490741,Ce2InGa3Ni4_gen_output0_spg_115_115_struct_000026_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_CeTm2Te3_gen_output0_spg_167_167_struct_000107_spg167_relaxed.cif,0.00053941086,-1.7799160241833897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTm2Te3_gen_output0_spg_167_167_struct_000107_spg167_relaxed.cif,-1.4927425,CeTm2Te3_gen_output0_spg_167_167_struct_000107_spg167,6.0,0.0
CrystalFormer-alex20,formula_CeMg2Sn2Pb_gen_output11_spg_63_63_struct_000094_spg63_relaxed.cif,-0.00015901402,-2.076783642801568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeMg2Sn2Pb_gen_output11_spg_63_63_struct_000094_spg63_relaxed.cif,-0.3078571,CeMg2Sn2Pb_gen_output11_spg_63_63_struct_000094_spg63,7.0,3.3166247903554
CrystalFormer-alex20,formula_Cs2(Rb3In)3_gen_output0_spg_162_162_struct_000057_spg162_relaxed.cif,-0.001660794,-0.1702029822074523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2(Rb3In)3_gen_output0_spg_162_162_struct_000057_spg162_relaxed.cif,0.365513,Cs2(Rb3In)3_gen_output0_spg_162_162_struct_000057_spg162,2.142857142857143,1.1866605518454392
CrystalFormer-alex20,formula_CeSmInOs_gen_output0_spg_99_99_struct_000058_spg99_relaxed.cif,-0.00061223283,-0.1642948097885826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeSmInOs_gen_output0_spg_99_99_struct_000058_spg99_relaxed.cif,-0.31738174,CeSmInOs_gen_output0_spg_99_99_struct_000058_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_CeTeSe_gen_output3_spg_139_139_struct_000029_spg139_relaxed.cif,-0.0001912564,-1.6961688589527602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTeSe_gen_output3_spg_139_139_struct_000029_spg139_relaxed.cif,-1.4808469,CeTeSe_gen_output3_spg_139_139_struct_000029_spg139,4.666666666666667,0.4714045207910316
CrystalFormer-alex20,formula_CeMg2_gen_output6_spg_129_129_struct_000034_spg129_relaxed.cif,-0.00014703348,-8.115099906044364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeMg2_gen_output6_spg_129_129_struct_000034_spg129_relaxed.cif,-0.017427087,CeMg2_gen_output6_spg_129_129_struct_000034_spg129,9.333333333333334,1.8856180831641267
CrystalFormer-alex20,formula_Ce3Al3Ge2Rh_gen_output1_spg_189_189_struct_000018_spg189_relaxed.cif,0.00047099218,-1.0816218204786621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Al3Ge2Rh_gen_output1_spg_189_189_struct_000018_spg189_relaxed.cif,-0.7871027,Ce3Al3Ge2Rh_gen_output1_spg_189_189_struct_000018_spg189,6.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Ce5Ge2Pb_gen_output1_spg_140_140_struct_000067_spg140_relaxed.cif,-4.737079e-05,-1.1522292274826762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5Ge2Pb_gen_output1_spg_140_140_struct_000067_spg140_relaxed.cif,-0.3753355,Ce5Ge2Pb_gen_output1_spg_140_140_struct_000067_spg140,2.75,2.165063509461097
CrystalFormer-alex20,formula_Ce3Sb4_gen_output0_spg_220_220_struct_000090_spg220_relaxed.cif,-0.00040964037,1.641724072999982e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Sb4_gen_output0_spg_220_220_struct_000090_spg220_relaxed.cif,-1.065325,Ce3Sb4_gen_output0_spg_220_220_struct_000090_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Ce5PtSe4_gen_output0_spg_87_87_struct_000040_spg87_relaxed.cif,-0.00035237893,-5.2885055876745124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce5PtSe4_gen_output0_spg_87_87_struct_000040_spg87_relaxed.cif,-1.853644,Ce5PtSe4_gen_output0_spg_87_87_struct_000040_spg87,6.0,0.0
CrystalFormer-alex20,formula_Cs2KCl2_gen_output0_spg_132_132_struct_000014_spg132_relaxed.cif,-2.4706125e-05,-0.3135206896983009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2KCl2_gen_output0_spg_132_132_struct_000014_spg132_relaxed.cif,-1.8246025,Cs2KCl2_gen_output0_spg_132_132_struct_000014_spg132,1.6,0.48989794855663565
CrystalFormer-alex20,formula_Cs10Rb5Sb_gen_output0_spg_3_3_struct_000060_spg3_relaxed.cif,-0.00094678253,-0.0848631629234894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs10Rb5Sb_gen_output0_spg_3_3_struct_000060_spg3_relaxed.cif,-0.12603313,Cs10Rb5Sb_gen_output0_spg_3_3_struct_000060_spg3,3.0625,1.8529958850466992
CrystalFormer-alex20,formula_Ce3CuSn3Ge2_gen_output0_spg_189_189_struct_000144_spg189_relaxed.cif,0.00031962618,-0.800350199158882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3CuSn3Ge2_gen_output0_spg_189_189_struct_000144_spg189_relaxed.cif,-0.58580464,Ce3CuSn3Ge2_gen_output0_spg_189_189_struct_000144_spg189,6.0,2.160246899469287
CrystalFormer-alex20,formula_Ce7Os2_gen_output0_spg_66_66_struct_000009_spg66_relaxed.cif,-0.00061385706,-0.7487432711391682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce7Os2_gen_output0_spg_66_66_struct_000009_spg66_relaxed.cif,-0.07185992,Ce7Os2_gen_output0_spg_66_66_struct_000009_spg66,3.5555555555555554,1.7708197167232473
CrystalFormer-alex20,formula_CeNd3P4_gen_output0_spg_13_13_struct_000008_spg13_relaxed.cif,-0.00071585923,-1.262206222679065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeNd3P4_gen_output0_spg_13_13_struct_000008_spg13_relaxed.cif,-1.5367905,CeNd3P4_gen_output0_spg_13_13_struct_000008_spg13,6.0,0.0
CrystalFormer-alex20,formula_Cs12Rb6Na_gen_output0_spg_148_148_struct_000053_spg148_relaxed.cif,-0.0006047413,-0.0453860987553312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs12Rb6Na_gen_output0_spg_148_148_struct_000053_spg148_relaxed.cif,0.014820024,Cs12Rb6Na_gen_output0_spg_148_148_struct_000053_spg148,4.105263157894737,2.4256249730111397
CrystalFormer-alex20,formula_CrGa2SiN4_gen_output0_spg_121_121_struct_000142_spg121_relaxed.cif,0.0045247227,2.409730464118177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrGa2SiN4_gen_output0_spg_121_121_struct_000142_spg121_relaxed.cif,-0.867877,CrGa2SiN4_gen_output0_spg_121_121_struct_000142_spg121,2.5,1.5
CrystalFormer-alex20,formula_Ce2Pt3_gen_output0_spg_43_43_struct_000016_spg43_relaxed.cif,-0.00028886646,1.0523073650635465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2Pt3_gen_output0_spg_43_43_struct_000016_spg43_relaxed.cif,-1.0815841,Ce2Pt3_gen_output0_spg_43_43_struct_000016_spg43,6.4,0.48989794855663565
CrystalFormer-alex20,formula_CeP2IrOs_gen_output0_spg_119_119_struct_000254_spg119_relaxed.cif,-0.0010069758,-3.6378925261212855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeP2IrOs_gen_output0_spg_119_119_struct_000254_spg119_relaxed.cif,-0.92630017,CeP2IrOs_gen_output0_spg_119_119_struct_000254_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_CePm3H_gen_output6_spg_221_221_struct_000019_spg221_relaxed.cif,-0.0009708628,-1.646204009719991e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePm3H_gen_output6_spg_221_221_struct_000019_spg221_relaxed.cif,-0.14797851,CePm3H_gen_output6_spg_221_221_struct_000019_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Ce3SiPt6_gen_output3_spg_11_11_struct_000093_spg11_relaxed.cif,-0.0008520745,-7.624097339586366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3SiPt6_gen_output3_spg_11_11_struct_000093_spg11_relaxed.cif,-1.0709091,Ce3SiPt6_gen_output3_spg_11_11_struct_000093_spg11,5.2,3.54400902933387
CrystalFormer-alex20,formula_Co2H2Rh_gen_output10_spg_139_139_struct_000065_spg139_relaxed.cif,0.00010934472,-2.375681848363035e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Co2H2Rh_gen_output10_spg_139_139_struct_000065_spg139_relaxed.cif,-0.11684398,Co2H2Rh_gen_output10_spg_139_139_struct_000065_spg139,5.6,3.2
CrystalFormer-alex20,formula_Cs2NaFeBr6_gen_output34_spg_225_225_struct_000010_spg225_relaxed.cif,0.997182,-1.6756104241325138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NaFeBr6_gen_output34_spg_225_225_struct_000010_spg225_relaxed.cif,-1.4543877,Cs2NaFeBr6_gen_output34_spg_225_225_struct_000010_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Co3OsS4_gen_output0_spg_215_215_struct_000013_spg215_relaxed.cif,-0.0014232248,-1.752137316056245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Co3OsS4_gen_output0_spg_215_215_struct_000013_spg215_relaxed.cif,-0.6913855,Co3OsS4_gen_output0_spg_215_215_struct_000013_spg215,4.0,0.0
CrystalFormer-alex20,formula_Cs2CdInI6_gen_output3_spg_1_1_struct_000028_spg1_relaxed.cif,0.9982377,-0.16132871663674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2CdInI6_gen_output3_spg_1_1_struct_000028_spg1_relaxed.cif,-1.2093734,Cs2CdInI6_gen_output3_spg_1_1_struct_000028_spg1,2.8,1.9390719429665317
CrystalFormer-alex20,formula_Cs2Au2I5_gen_output0_spg_46_46_struct_000024_spg46_relaxed.cif,0.9979253,-1.143761398724717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2Au2I5_gen_output0_spg_46_46_struct_000024_spg46_relaxed.cif,-0.8637055,Cs2Au2I5_gen_output0_spg_46_46_struct_000024_spg46,3.3333333333333335,2.6246692913372702
CrystalFormer-alex20,formula_Cs2NpSnTe4_gen_output0_spg_70_70_struct_000063_spg70_relaxed.cif,1.0003694,-0.8485041212802356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2NpSnTe4_gen_output0_spg_70_70_struct_000063_spg70_relaxed.cif,-0.97875214,Cs2NpSnTe4_gen_output0_spg_70_70_struct_000063_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_CeTh2Ir_gen_output14_spg_62_62_struct_000012_spg62_relaxed.cif,0.0004425496,-6.735994084721377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTh2Ir_gen_output14_spg_62_62_struct_000012_spg62_relaxed.cif,-0.499132,CeTh2Ir_gen_output14_spg_62_62_struct_000012_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_CoO2_gen_output0_spg_141_141_struct_000176_spg141_relaxed.cif,-0.00025937706,-0.3327105112500944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CoO2_gen_output0_spg_141_141_struct_000176_spg141_relaxed.cif,-1.0310093,CoO2_gen_output0_spg_141_141_struct_000176_spg141,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ce2NdHg6_gen_output1_spg_191_191_struct_000015_spg191_relaxed.cif,-0.0020712689,-0.2262069985427546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2NdHg6_gen_output1_spg_191_191_struct_000015_spg191_relaxed.cif,-0.39171922,Ce2NdHg6_gen_output1_spg_191_191_struct_000015_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_CeBrCl2_gen_output0_spg_19_19_struct_000058_spg19_relaxed.cif,0.6241485,-0.0213509680181137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeBrCl2_gen_output0_spg_19_19_struct_000058_spg19_relaxed.cif,-2.4807756,CeBrCl2_gen_output0_spg_19_19_struct_000058_spg19,3.0,1.7320508075688772
CrystalFormer-alex20,formula_CeTm3_gen_output0_spg_221_221_struct_000006_spg221_relaxed.cif,-0.0007315874,-3.045368734124539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeTm3_gen_output0_spg_221_221_struct_000006_spg221_relaxed.cif,0.006701857,CeTm3_gen_output0_spg_221_221_struct_000006_spg221,12.0,0.0
CrystalFormer-alex20,formula_Cs2MnTcO4_gen_output0_spg_59_59_struct_000046_spg59_relaxed.cif,1.0012131,-1.693673738332533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2MnTcO4_gen_output0_spg_59_59_struct_000046_spg59_relaxed.cif,-1.8964527,Cs2MnTcO4_gen_output0_spg_59_59_struct_000046_spg59,3.0,1.5811388300841898
CrystalFormer-alex20,formula_CeMg_gen_output0_spg_51_51_struct_000069_spg51_relaxed.cif,-0.00015667826,-2.128417633590168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeMg_gen_output0_spg_51_51_struct_000069_spg51_relaxed.cif,0.032059535,CeMg_gen_output0_spg_51_51_struct_000069_spg51,4.0,0.0
CrystalFormer-alex20,formula_Cs2FeI4_gen_output0_spg_42_42_struct_000052_spg42_relaxed.cif,0.0061145425,-0.5078674414209926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2FeI4_gen_output0_spg_42_42_struct_000052_spg42_relaxed.cif,-1.0978094,Cs2FeI4_gen_output0_spg_42_42_struct_000052_spg42,3.4285714285714284,3.0639443699324596
CrystalFormer-alex20,formula_CrBrCl_gen_output0_spg_70_70_struct_000092_spg70_relaxed.cif,0.9843236,-0.8040860218676181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrBrCl_gen_output0_spg_70_70_struct_000092_spg70_relaxed.cif,-1.1813619,CrBrCl_gen_output0_spg_70_70_struct_000092_spg70,2.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_Ce3Hg3Pb_gen_output0_spg_176_176_struct_000170_spg176_relaxed.cif,-0.0022132695,-0.957262534225884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Hg3Pb_gen_output0_spg_176_176_struct_000170_spg176_relaxed.cif,-0.2820051,Ce3Hg3Pb_gen_output0_spg_176_176_struct_000170_spg176,11.142857142857142,0.9897433186107868
CrystalFormer-alex20,formula_CeDyPt2_gen_output0_spg_216_216_struct_000092_spg216_relaxed.cif,-0.0016995892,-0.7366873816444846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeDyPt2_gen_output0_spg_216_216_struct_000092_spg216_relaxed.cif,-1.1900592,CeDyPt2_gen_output0_spg_216_216_struct_000092_spg216,8.0,0.0
CrystalFormer-alex20,formula_Ce3Bi4Pt3_gen_output0_spg_220_220_struct_000001_spg220_relaxed.cif,-0.0014481395,-1.7801247557553337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Bi4Pt3_gen_output0_spg_220_220_struct_000001_spg220_relaxed.cif,-0.8733653,Ce3Bi4Pt3_gen_output0_spg_220_220_struct_000001_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Ce3Pm(NdS2)4_gen_output14_spg_166_166_struct_000025_spg166_relaxed.cif,-0.00091034174,-3.683446594611029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Pm(NdS2)4_gen_output14_spg_166_166_struct_000025_spg166_relaxed.cif,-2.2723417,Ce3Pm(NdS2)4_gen_output14_spg_166_166_struct_000025_spg166,6.0,0.0
CrystalFormer-alex20,formula_Cs2CdAuI6_gen_output0_spg_59_59_struct_000012_spg59_relaxed.cif,0.9963181,-2.155472601055637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2CdAuI6_gen_output0_spg_59_59_struct_000012_spg59_relaxed.cif,-1.0309635,Cs2CdAuI6_gen_output0_spg_59_59_struct_000012_spg59,3.6,4.294182110716778
CrystalFormer-alex20,formula_Ce8PbN6_gen_output0_spg_147_147_struct_000054_spg147_relaxed.cif,-0.0006984249,-0.8541548139709872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce8PbN6_gen_output0_spg_147_147_struct_000054_spg147_relaxed.cif,-1.3364815,Ce8PbN6_gen_output0_spg_147_147_struct_000054_spg147,3.6,0.8
CrystalFormer-alex20,formula_Ce3Pt_gen_output3_spg_63_63_struct_000051_spg63_relaxed.cif,-0.00032984465,-0.4748364569889171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3Pt_gen_output3_spg_63_63_struct_000051_spg63_relaxed.cif,-0.47160813,Ce3Pt_gen_output3_spg_63_63_struct_000051_spg63,3.5,1.5
CrystalFormer-alex20,formula_Ce4Si2Se_gen_output0_spg_122_122_struct_000024_spg122_relaxed.cif,-2.9634684e-05,1.1391157805241969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce4Si2Se_gen_output0_spg_122_122_struct_000024_spg122_relaxed.cif,-1.0117382,Ce4Si2Se_gen_output0_spg_122_122_struct_000024_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Cs(InSn)4_gen_output0_spg_137_137_struct_000022_spg137_relaxed.cif,0.00063516945,-0.7919349500753243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs(InSn)4_gen_output0_spg_137_137_struct_000022_spg137_relaxed.cif,-0.11419663,Cs(InSn)4_gen_output0_spg_137_137_struct_000022_spg137,7.555555555555555,5.833068777069638
CrystalFormer-alex20,formula_Ce7Tm2_gen_output0_spg_162_162_struct_000062_spg162_relaxed.cif,-0.0007803105,-7.869451740681036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce7Tm2_gen_output0_spg_162_162_struct_000062_spg162_relaxed.cif,0.16399801,Ce7Tm2_gen_output0_spg_162_162_struct_000062_spg162,12.0,0.0
CrystalFormer-alex20,formula_Ce3PtO6_gen_output0_spg_148_148_struct_000110_spg148_relaxed.cif,0.006290786,-0.6003275253704681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce3PtO6_gen_output0_spg_148_148_struct_000110_spg148_relaxed.cif,-3.3109813,Ce3PtO6_gen_output0_spg_148_148_struct_000110_spg148,3.3,2.4310491562286427
CrystalFormer-alex20,formula_CeZn4Ir_gen_output0_spg_51_51_struct_000019_spg51_relaxed.cif,-0.0010612458,-1.0850949845170649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CeZn4Ir_gen_output0_spg_51_51_struct_000019_spg51_relaxed.cif,-0.4227695,CeZn4Ir_gen_output0_spg_51_51_struct_000019_spg51,4.666666666666667,3.0368111930480994
CrystalFormer-alex20,formula_CePbN2_gen_output0_spg_152_152_struct_000006_spg152_relaxed.cif,0.9985012,-0.1119696807152256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CePbN2_gen_output0_spg_152_152_struct_000006_spg152_relaxed.cif,-0.6515961,CePbN2_gen_output0_spg_152_152_struct_000006_spg152,3.5,0.5
CrystalFormer-alex20,formula_Ce2NpTe2Se_gen_output0_spg_107_107_struct_000196_spg107_relaxed.cif,-0.00060076267,-0.0786894135493698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2NpTe2Se_gen_output0_spg_107_107_struct_000196_spg107_relaxed.cif,-1.4092668,Ce2NpTe2Se_gen_output0_spg_107_107_struct_000196_spg107,3.1666666666666665,2.544056253745625
CrystalFormer-alex20,formula_Cs18Rb_gen_output4_spg_148_148_struct_000071_spg148_relaxed.cif,-0.003509622,-0.0401454014317516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs18Rb_gen_output4_spg_148_148_struct_000071_spg148_relaxed.cif,0.11243248,Cs18Rb_gen_output4_spg_148_148_struct_000071_spg148,6.631578947368421,2.082774624990461
CrystalFormer-alex20,formula_Ce2TeO_gen_output0_spg_152_152_struct_000045_spg152_relaxed.cif,0.0019827485,-0.6875096956514474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Ce2TeO_gen_output0_spg_152_152_struct_000045_spg152_relaxed.cif,-2.4520123,Ce2TeO_gen_output0_spg_152_152_struct_000045_spg152,4.0,2.449489742783178
CrystalFormer-alex20,formula_Cs(KTe)2_gen_output0_spg_33_33_struct_000065_spg33_relaxed.cif,0.9994563,-0.6666591079537832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs(KTe)2_gen_output0_spg_33_33_struct_000065_spg33_relaxed.cif,-1.0871547,Cs(KTe)2_gen_output0_spg_33_33_struct_000065_spg33,4.4,0.4898979485566356
CrystalFormer-alex20,formula_CrNiB_gen_output0_spg_180_180_struct_000073_spg180_relaxed.cif,0.0020225197,-8.259567730436535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_CrNiB_gen_output0_spg_180_180_struct_000073_spg180_relaxed.cif,0.55235314,CrNiB_gen_output0_spg_180_180_struct_000073_spg180,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Cs2CuSbSe4_gen_output0_spg_70_70_struct_000016_spg70_relaxed.cif,0.9993135,-3.2999931158744864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2CuSbSe4_gen_output0_spg_70_70_struct_000016_spg70_relaxed.cif,-0.86703527,Cs2CuSbSe4_gen_output0_spg_70_70_struct_000016_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Cs2InSnS4_gen_output1_spg_82_82_struct_000062_spg82_relaxed.cif,1.0007248,-2.7394701269752555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2InSnS4_gen_output1_spg_82_82_struct_000062_spg82_relaxed.cif,-1.1465324,Cs2InSnS4_gen_output1_spg_82_82_struct_000062_spg82,3.0,1.0
CrystalFormer-alex20,formula_Cs2CaSnCl6_gen_output0_spg_123_123_struct_000166_spg123_relaxed.cif,0.99963796,-1.109640359582626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part0/formula_Cs2CaSnCl6_gen_output0_spg_123_123_struct_000166_spg123_relaxed.cif,-2.2374096,Cs2CaSnCl6_gen_output0_spg_123_123_struct_000166_spg123,4.8,3.919183588453085
CrystalFormer-alex20,formula_Ac5Zn2PtO_gen_output1_spg_36_36_struct_000046_spg36_relaxed.cif,-0.0015725046,-0.0172563380441496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac5Zn2PtO_gen_output1_spg_36_36_struct_000046_spg36_relaxed.cif,-1.0567619,Ac5Zn2PtO_gen_output1_spg_36_36_struct_000046_spg36,3.3333333333333335,2.3094010767585034
CrystalFormer-alex20,formula_Ac4SiTeSeS_gen_output0_spg_10_10_struct_000060_spg10_relaxed.cif,0.0006795339,-4.6022213682047054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4SiTeSeS_gen_output0_spg_10_10_struct_000060_spg10_relaxed.cif,-1.7100798,Ac4SiTeSeS_gen_output0_spg_10_10_struct_000060_spg10,6.0,0.0
CrystalFormer-alex20,formula_Ac2MgIn2_gen_output0_spg_128_128_struct_000021_spg128_relaxed.cif,-0.0005167946,-1.8686870693928644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2MgIn2_gen_output0_spg_128_128_struct_000021_spg128_relaxed.cif,-0.35609168,Ac2MgIn2_gen_output0_spg_128_128_struct_000021_spg128,4.4,1.3564659966250536
CrystalFormer-alex20,formula_Ac2La6Th_gen_output1_spg_187_187_struct_000017_spg187_relaxed.cif,-0.00033106282,-0.5844450212635979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2La6Th_gen_output1_spg_187_187_struct_000017_spg187_relaxed.cif,0.042092666,Ac2La6Th_gen_output1_spg_187_187_struct_000017_spg187,9.555555555555555,4.57313680605704
CrystalFormer-alex20,formula_Al2GaAs2O7_gen_output0_spg_155_155_struct_000071_spg155_relaxed.cif,1.0010749,-5.57149445775136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2GaAs2O7_gen_output0_spg_155_155_struct_000071_spg155_relaxed.cif,-2.2652097,Al2GaAs2O7_gen_output0_spg_155_155_struct_000071_spg155,2.8333333333333335,1.2133516482134197
CrystalFormer-alex20,formula_Al14ZnIn_gen_output2_spg_38_38_struct_000022_spg38_relaxed.cif,0.0010908619,6.964260474960531e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al14ZnIn_gen_output2_spg_38_38_struct_000022_spg38_relaxed.cif,-0.009939313,Al14ZnIn_gen_output2_spg_38_38_struct_000022_spg38,12.0,0.0
CrystalFormer-alex20,formula_AlInAu_gen_output0_spg_131_131_struct_000024_spg131_relaxed.cif,0.0003081225,-2.149144899661415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInAu_gen_output0_spg_131_131_struct_000024_spg131_relaxed.cif,-0.06865049,AlInAu_gen_output0_spg_131_131_struct_000024_spg131,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_AuSe2_gen_output0_spg_61_61_struct_000000_spg61_relaxed.cif,0.00032601878,-0.1239987158484018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AuSe2_gen_output0_spg_61_61_struct_000000_spg61_relaxed.cif,-0.23611534,AuSe2_gen_output0_spg_61_61_struct_000000_spg61,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_Al3W_gen_output0_spg_223_223_struct_000055_spg223_relaxed.cif,0.0015397258,-3.937337090427008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3W_gen_output0_spg_223_223_struct_000055_spg223_relaxed.cif,-0.0936153,Al3W_gen_output0_spg_223_223_struct_000055_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Al2InTe4_gen_output1_spg_122_122_struct_000069_spg122_relaxed.cif,0.9994538,-0.5814354373436185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2InTe4_gen_output1_spg_122_122_struct_000069_spg122_relaxed.cif,-0.5172136,Al2InTe4_gen_output1_spg_122_122_struct_000069_spg122,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Ag2HgGeS4_gen_output0_spg_7_7_struct_000090_spg7_relaxed.cif,0.99731934,-0.1314077455126495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag2HgGeS4_gen_output0_spg_7_7_struct_000090_spg7_relaxed.cif,-0.35678342,Ag2HgGeS4_gen_output0_spg_7_7_struct_000090_spg7,2.125,0.7806247497997998
CrystalFormer-alex20,formula_AlTlH6_gen_output0_spg_7_7_struct_000069_spg7_relaxed.cif,0.99698377,-2.522286577471229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlTlH6_gen_output0_spg_7_7_struct_000069_spg7_relaxed.cif,0.10055515,AlTlH6_gen_output0_spg_7_7_struct_000069_spg7,1.25,0.4330127018922193
CrystalFormer-alex20,formula_AcGa3Tc_gen_output7_spg_221_221_struct_000055_spg221_relaxed.cif,0.00071285665,-0.9763215541275304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcGa3Tc_gen_output7_spg_221_221_struct_000055_spg221_relaxed.cif,-0.44912606,AcGa3Tc_gen_output7_spg_221_221_struct_000055_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Al5Cu2Si_gen_output2_spg_140_140_struct_000058_spg140_relaxed.cif,0.001145862,-1.372556135563182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al5Cu2Si_gen_output2_spg_140_140_struct_000058_spg140_relaxed.cif,-0.011644036,Al5Cu2Si_gen_output2_spg_140_140_struct_000058_spg140,6.25,1.920286436967152
CrystalFormer-alex20,formula_Al4Si3_gen_output0_spg_220_220_struct_000081_spg220_relaxed.cif,0.00035988167,-1.9984266645649813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al4Si3_gen_output0_spg_220_220_struct_000081_spg220_relaxed.cif,0.29824388,Al4Si3_gen_output0_spg_220_220_struct_000081_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Al(ZnIn)4_gen_output0_spg_139_139_struct_000152_spg139_relaxed.cif,-0.00088076666,-0.8605360563767809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(ZnIn)4_gen_output0_spg_139_139_struct_000152_spg139_relaxed.cif,0.010512233,Al(ZnIn)4_gen_output0_spg_139_139_struct_000152_spg139,7.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Ac2Pt3Pb5_gen_output0_spg_72_72_struct_000048_spg72_relaxed.cif,0.0002657324,-0.923857943915597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Pt3Pb5_gen_output0_spg_72_72_struct_000048_spg72_relaxed.cif,-0.53464437,Ac2Pt3Pb5_gen_output0_spg_72_72_struct_000048_spg72,4.6,2.4166091947189146
CrystalFormer-alex20,formula_AlPb2Au3_gen_output0_spg_59_59_struct_000033_spg59_relaxed.cif,-0.00047864392,-0.585489926058947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlPb2Au3_gen_output0_spg_59_59_struct_000033_spg59_relaxed.cif,-0.22478797,AlPb2Au3_gen_output0_spg_59_59_struct_000033_spg59,4.0,1.632993161855452
CrystalFormer-alex20,formula_AcZn2Os_gen_output3_spg_11_11_struct_000055_spg11_relaxed.cif,-0.00038143247,-8.483529184663005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcZn2Os_gen_output3_spg_11_11_struct_000055_spg11_relaxed.cif,-0.17097043,AcZn2Os_gen_output3_spg_11_11_struct_000055_spg11,5.25,0.4330127018922193
CrystalFormer-alex20,formula_Al3ZnIn_gen_output1_spg_7_7_struct_000006_spg7_relaxed.cif,-5.7004392e-05,-0.0017382803297296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3ZnIn_gen_output1_spg_7_7_struct_000006_spg7_relaxed.cif,-0.027168646,Al3ZnIn_gen_output1_spg_7_7_struct_000006_spg7,7.6,1.4966629547095764
CrystalFormer-alex20,formula_AlZn3(PtAu2)2_gen_output1_spg_9_9_struct_000048_spg9_relaxed.cif,0.00055250153,-0.005440918892218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn3(PtAu2)2_gen_output1_spg_9_9_struct_000048_spg9_relaxed.cif,-0.42939904,AlZn3(PtAu2)2_gen_output1_spg_9_9_struct_000048_spg9,7.4,2.2
CrystalFormer-alex20,formula_AcSm2Er5_gen_output0_spg_55_55_struct_000002_spg55_relaxed.cif,-0.00079098344,-0.4241987700411467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcSm2Er5_gen_output0_spg_55_55_struct_000002_spg55_relaxed.cif,0.015574232,AcSm2Er5_gen_output0_spg_55_55_struct_000002_spg55,12.0,0.0
CrystalFormer-alex20,formula_Ac14PmHo_gen_output0_spg_38_38_struct_000002_spg38_relaxed.cif,-0.00085423887,-8.736470924781196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac14PmHo_gen_output0_spg_38_38_struct_000002_spg38_relaxed.cif,0.02083613,Ac14PmHo_gen_output0_spg_38_38_struct_000002_spg38,12.0,0.0
CrystalFormer-alex20,formula_Al2CdS4_gen_output0_spg_122_122_struct_000257_spg122_relaxed.cif,1.00024,-2.501141834444612e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2CdS4_gen_output0_spg_122_122_struct_000257_spg122_relaxed.cif,-1.2939737,Al2CdS4_gen_output0_spg_122_122_struct_000257_spg122,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Al3InAu_gen_output0_spg_20_20_struct_000008_spg20_relaxed.cif,0.0008533187,-1.7088536897260491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3InAu_gen_output0_spg_20_20_struct_000008_spg20_relaxed.cif,-0.110149786,Al3InAu_gen_output0_spg_20_20_struct_000008_spg20,4.4,1.8547236990991407
CrystalFormer-alex20,formula_AlInFe_gen_output0_spg_136_136_struct_000197_spg136_relaxed.cif,0.00028178096,-4.203219514693549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInFe_gen_output0_spg_136_136_struct_000197_spg136_relaxed.cif,0.28568712,AlInFe_gen_output0_spg_136_136_struct_000197_spg136,3.0,2.160246899469287
CrystalFormer-alex20,formula_Al2Cl3_gen_output0_spg_167_167_struct_000156_spg167_relaxed.cif,0.99934554,-2.6319252663851787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2Cl3_gen_output0_spg_167_167_struct_000156_spg167_relaxed.cif,-1.060329,Al2Cl3_gen_output0_spg_167_167_struct_000156_spg167,2.4,0.48989794855663565
CrystalFormer-alex20,formula_Ac2Tc_gen_output1_spg_9_9_struct_000006_spg9_relaxed.cif,-0.0006297529,5.7719244576819684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Tc_gen_output1_spg_9_9_struct_000006_spg9_relaxed.cif,0.27905437,Ac2Tc_gen_output1_spg_9_9_struct_000006_spg9,4.0,1.4142135623730951
CrystalFormer-alex20,formula_AcMnFe2Co2(NiO5)2_gen_output6_spg_1_1_struct_000061_spg1_relaxed.cif,1.0000182,-0.1082402379206828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcMnFe2Co2(NiO5)2_gen_output6_spg_1_1_struct_000061_spg1_relaxed.cif,-1.5350887,AcMnFe2Co2(NiO5)2_gen_output6_spg_1_1_struct_000061_spg1,3.111111111111111,1.1967032904743342
CrystalFormer-alex20,formula_Ac4CeN4_gen_output1_spg_87_87_struct_000026_spg87_relaxed.cif,0.0009970069,8.882408984529873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4CeN4_gen_output1_spg_87_87_struct_000026_spg87_relaxed.cif,-1.1958028,Ac4CeN4_gen_output1_spg_87_87_struct_000026_spg87,3.5555555555555554,0.49690399499995325
CrystalFormer-alex20,formula_AcRh3_gen_output0_spg_42_42_struct_000034_spg42_relaxed.cif,-0.0021947473,1.3582028181379034e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcRh3_gen_output0_spg_42_42_struct_000034_spg42_relaxed.cif,-0.30769706,AcRh3_gen_output0_spg_42_42_struct_000034_spg42,12.0,0.0
CrystalFormer-alex20,formula_Al3Rh4W_gen_output6_spg_123_123_struct_000050_spg123_relaxed.cif,-0.0011863522,-1.4061631035530065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3Rh4W_gen_output6_spg_123_123_struct_000050_spg123_relaxed.cif,-0.8392482,Al3Rh4W_gen_output6_spg_123_123_struct_000050_spg123,8.5,1.3228756555322954
CrystalFormer-alex20,formula_AcAl4In_gen_output0_spg_51_51_struct_000046_spg51_relaxed.cif,0.0002590157,-3.2253929306652567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcAl4In_gen_output0_spg_51_51_struct_000046_spg51_relaxed.cif,-0.2938217,AcAl4In_gen_output0_spg_51_51_struct_000046_spg51,7.166666666666667,1.5723301886761005
CrystalFormer-alex20,formula_Al(In3Sb)2_gen_output4_spg_189_189_struct_000075_spg189_relaxed.cif,-0.00062349066,-0.3019460323593531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(In3Sb)2_gen_output4_spg_189_189_struct_000075_spg189_relaxed.cif,-0.049332395,Al(In3Sb)2_gen_output4_spg_189_189_struct_000075_spg189,6.0,2.160246899469287
CrystalFormer-alex20,formula_AlCdInTe_gen_output0_spg_67_67_struct_000009_spg67_relaxed.cif,0.0003868714,-1.0328283383747157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCdInTe_gen_output0_spg_67_67_struct_000009_spg67_relaxed.cif,0.101323456,AlCdInTe_gen_output0_spg_67_67_struct_000009_spg67,3.5,0.8660254037844386
CrystalFormer-alex20,formula_AcAlIn2_gen_output12_spg_63_63_struct_000017_spg63_relaxed.cif,-0.00023629144,-1.328524330972916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcAlIn2_gen_output12_spg_63_63_struct_000017_spg63_relaxed.cif,-0.3943891,AcAlIn2_gen_output12_spg_63_63_struct_000017_spg63,6.25,2.8613807855648994
CrystalFormer-alex20,formula_Ac3La2Ge3_gen_output2_spg_193_193_struct_000085_spg193_relaxed.cif,5.2914023e-05,-0.0096958468278675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3La2Ge3_gen_output2_spg_193_193_struct_000085_spg193_relaxed.cif,-0.6510348,Ac3La2Ge3_gen_output2_spg_193_193_struct_000085_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_Ac2Hg3Pt4_gen_output0_spg_64_64_struct_000059_spg64_relaxed.cif,-0.0008679889,-0.4033196807293787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Hg3Pt4_gen_output0_spg_64_64_struct_000059_spg64_relaxed.cif,-0.69886553,Ac2Hg3Pt4_gen_output0_spg_64_64_struct_000059_spg64,6.888888888888889,1.3698697784375502
CrystalFormer-alex20,formula_AcLaHoSc_gen_output0_spg_26_26_struct_000076_spg26_relaxed.cif,-0.00094100833,-0.019389323807523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLaHoSc_gen_output0_spg_26_26_struct_000076_spg26_relaxed.cif,0.017756596,AcLaHoSc_gen_output0_spg_26_26_struct_000076_spg26,11.5,0.5
CrystalFormer-alex20,formula_Ac4Tc3_gen_output1_spg_220_220_struct_000058_spg220_relaxed.cif,-0.00043715164,-8.381731666660182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4Tc3_gen_output1_spg_220_220_struct_000058_spg220_relaxed.cif,0.36810926,Ac4Tc3_gen_output1_spg_220_220_struct_000058_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Ac2Pr2Os_gen_output1_spg_5_5_struct_000057_spg5_relaxed.cif,-0.0011231154,-9.573656688258492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Pr2Os_gen_output1_spg_5_5_struct_000057_spg5_relaxed.cif,-0.03702356,Ac2Pr2Os_gen_output1_spg_5_5_struct_000057_spg5,3.6,1.2
CrystalFormer-alex20,formula_AcMgBi3_gen_output0_spg_57_57_struct_000004_spg57_relaxed.cif,-0.00053197145,-1.1786005724585389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcMgBi3_gen_output0_spg_57_57_struct_000004_spg57_relaxed.cif,-0.52023387,AcMgBi3_gen_output0_spg_57_57_struct_000004_spg57,6.6,2.244994432064365
CrystalFormer-alex20,formula_Al4NiGe_gen_output0_spg_97_97_struct_000017_spg97_relaxed.cif,0.00017102063,-0.8275858450907259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al4NiGe_gen_output0_spg_97_97_struct_000017_spg97_relaxed.cif,-0.20077115,Al4NiGe_gen_output0_spg_97_97_struct_000017_spg97,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Al3CdGa5_gen_output0_spg_193_193_struct_000064_spg193_relaxed.cif,9.497255e-05,-1.408903332185705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3CdGa5_gen_output0_spg_193_193_struct_000064_spg193_relaxed.cif,-0.052137375,Al3CdGa5_gen_output0_spg_193_193_struct_000064_spg193,7.333333333333333,3.681787005729087
CrystalFormer-alex20,formula_AlIn3Te4_gen_output3_spg_1_1_struct_000034_spg1_relaxed.cif,0.99877393,-0.6467345275101213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlIn3Te4_gen_output3_spg_1_1_struct_000034_spg1_relaxed.cif,-0.53219724,AlIn3Te4_gen_output3_spg_1_1_struct_000034_spg1,2.875,0.9270248108869579
CrystalFormer-alex20,formula_Ac5(TlSn)2_gen_output0_spg_64_64_struct_000049_spg64_relaxed.cif,0.00013299286,-0.7785856291617271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac5(TlSn)2_gen_output0_spg_64_64_struct_000049_spg64_relaxed.cif,-0.5134629,Ac5(TlSn)2_gen_output0_spg_64_64_struct_000049_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Ac4Al3CoO12_gen_output0_spg_229_229_struct_000070_spg229_relaxed.cif,0.9947543,3.062405976256967e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4Al3CoO12_gen_output0_spg_229_229_struct_000070_spg229_relaxed.cif,-3.4474993,Ac4Al3CoO12_gen_output0_spg_229_229_struct_000070_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Al2SiTe4_gen_output0_spg_121_121_struct_000072_spg121_relaxed.cif,0.9996841,-1.0023621623850605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2SiTe4_gen_output0_spg_121_121_struct_000072_spg121_relaxed.cif,-0.257218,Al2SiTe4_gen_output0_spg_121_121_struct_000072_spg121,3.4285714285714284,0.49487165930539356
CrystalFormer-alex20,formula_AcMg3In4_gen_output0_spg_51_51_struct_000033_spg51_relaxed.cif,-0.0006410815,-1.8078383818496229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcMg3In4_gen_output0_spg_51_51_struct_000033_spg51_relaxed.cif,-0.24816191,AcMg3In4_gen_output0_spg_51_51_struct_000033_spg51,7.25,3.112474899497183
CrystalFormer-alex20,formula_Ac4Al3_gen_output0_spg_220_220_struct_000018_spg220_relaxed.cif,0.00021222979,-0.3385897990119111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4Al3_gen_output0_spg_220_220_struct_000018_spg220_relaxed.cif,-0.19556092,Ac4Al3_gen_output0_spg_220_220_struct_000018_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_AcCrP2Ru_gen_output0_spg_119_119_struct_000149_spg119_relaxed.cif,-0.00077987835,-0.3663045913515445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcCrP2Ru_gen_output0_spg_119_119_struct_000149_spg119_relaxed.cif,-0.9252504,AcCrP2Ru_gen_output0_spg_119_119_struct_000149_spg119,6.4,4.8
CrystalFormer-alex20,formula_Ac2TbGe3Pd4_gen_output0_spg_115_115_struct_000105_spg115_relaxed.cif,0.00040857494,-0.0139526840178983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2TbGe3Pd4_gen_output0_spg_115_115_struct_000105_spg115_relaxed.cif,-0.8917395,Ac2TbGe3Pd4_gen_output0_spg_115_115_struct_000105_spg115,5.2,3.655133376499413
CrystalFormer-alex20,formula_Al5CdIn4_gen_output9_spg_123_123_struct_000024_spg123_relaxed.cif,-0.00053334236,-1.0848239872513723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al5CdIn4_gen_output9_spg_123_123_struct_000024_spg123_relaxed.cif,0.12634206,Al5CdIn4_gen_output9_spg_123_123_struct_000024_spg123,10.0,0.0
CrystalFormer-alex20,formula_Al2ZnIn_gen_output0_spg_33_33_struct_000049_spg33_relaxed.cif,0.000115484,-0.7753492784466944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2ZnIn_gen_output0_spg_33_33_struct_000049_spg33_relaxed.cif,-0.014049411,Al2ZnIn_gen_output0_spg_33_33_struct_000049_spg33,7.5,1.5
CrystalFormer-alex20,formula_Ac3LaN4_gen_output3_spg_221_221_struct_000025_spg221_relaxed.cif,-4.9047172e-05,-5.879861401010759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3LaN4_gen_output3_spg_221_221_struct_000025_spg221_relaxed.cif,-1.2613379,Ac3LaN4_gen_output3_spg_221_221_struct_000025_spg221,6.0,0.0
CrystalFormer-alex20,formula_AcPOs_gen_output0_spg_186_186_struct_000163_spg186_relaxed.cif,-0.0012127161,-0.1530846926603513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcPOs_gen_output0_spg_186_186_struct_000163_spg186_relaxed.cif,-0.8390907,AcPOs_gen_output0_spg_186_186_struct_000163_spg186,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_AcLaNd_gen_output0_spg_107_107_struct_000147_spg107_relaxed.cif,-0.00016717613,-0.0071229859805544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLaNd_gen_output0_spg_107_107_struct_000147_spg107_relaxed.cif,0.030587941,AcLaNd_gen_output0_spg_107_107_struct_000147_spg107,12.0,0.0
CrystalFormer-alex20,formula_AlCuW2_gen_output0_spg_35_35_struct_000009_spg35_relaxed.cif,0.0006793812,-0.0337051654701656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCuW2_gen_output0_spg_35_35_struct_000009_spg35_relaxed.cif,-0.026239797,AlCuW2_gen_output0_spg_35_35_struct_000009_spg35,8.0,0.0
CrystalFormer-alex20,formula_AcLaSn_gen_output8_spg_139_139_struct_000060_spg139_relaxed.cif,0.00024272129,-2.6509593372187412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLaSn_gen_output8_spg_139_139_struct_000060_spg139_relaxed.cif,-0.6008742,AcLaSn_gen_output8_spg_139_139_struct_000060_spg139,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_AlPt_gen_output0_spg_198_198_struct_000052_spg198_relaxed.cif,-0.0002047196,-0.0697945955138466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlPt_gen_output0_spg_198_198_struct_000052_spg198_relaxed.cif,-1.0401058,AlPt_gen_output0_spg_198_198_struct_000052_spg198,7.0,0.0
CrystalFormer-alex20,formula_AlAuS4_gen_output2_spg_1_1_struct_000021_spg1_relaxed.cif,1.0012805,-0.2362985360049748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlAuS4_gen_output2_spg_1_1_struct_000021_spg1_relaxed.cif,-0.78826654,AlAuS4_gen_output2_spg_1_1_struct_000021_spg1,2.6666666666666665,0.7453559924999298
CrystalFormer-alex20,formula_Ag3RhCl6_gen_output8_spg_2_2_struct_000023_spg2_relaxed.cif,1.0030539,-0.546065480495994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag3RhCl6_gen_output8_spg_2_2_struct_000023_spg2_relaxed.cif,-0.7987304,Ag3RhCl6_gen_output8_spg_2_2_struct_000023_spg2,3.0,1.5491933384829668
CrystalFormer-alex20,formula_AcTcGe_gen_output3_spg_129_129_struct_000059_spg129_relaxed.cif,0.0014918447,-3.9525664070327225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcTcGe_gen_output3_spg_129_129_struct_000059_spg129_relaxed.cif,-0.36058444,AcTcGe_gen_output3_spg_129_129_struct_000059_spg129,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_AlTlIn8_gen_output0_spg_22_22_struct_000006_spg22_relaxed.cif,-0.00048744306,-0.5884297217344329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlTlIn8_gen_output0_spg_22_22_struct_000006_spg22_relaxed.cif,-0.02049312,AlTlIn8_gen_output0_spg_22_22_struct_000006_spg22,4.8,1.8330302779823358
CrystalFormer-alex20,formula_AlZnInH_gen_output0_spg_83_83_struct_000020_spg83_relaxed.cif,-0.0005210526,-1.2883746814496888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZnInH_gen_output0_spg_83_83_struct_000020_spg83_relaxed.cif,0.023742452,AlZnInH_gen_output0_spg_83_83_struct_000020_spg83,2.0,0.7071067811865476
CrystalFormer-alex20,formula_AlN2_gen_output0_spg_122_122_struct_000170_spg122_relaxed.cif,0.0011161938,-19.70081553616556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlN2_gen_output0_spg_122_122_struct_000170_spg122_relaxed.cif,-0.031917945,AlN2_gen_output0_spg_122_122_struct_000170_spg122,4.0,0.0
CrystalFormer-alex20,formula_AlCl4_gen_output0_spg_13_13_struct_000161_spg13_relaxed.cif,0.99918234,-0.0711203801420715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCl4_gen_output0_spg_13_13_struct_000161_spg13_relaxed.cif,-1.8482001,AlCl4_gen_output0_spg_13_13_struct_000161_spg13,1.6,1.2
CrystalFormer-alex20,formula_Ac2Ge5Rh3_gen_output0_spg_72_72_struct_000007_spg72_relaxed.cif,0.00059238076,-1.1908307187962721e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Ge5Rh3_gen_output0_spg_72_72_struct_000007_spg72_relaxed.cif,-0.75168777,Ac2Ge5Rh3_gen_output0_spg_72_72_struct_000007_spg72,6.2,3.4292856398964493
CrystalFormer-alex20,formula_Ac4GeI3_gen_output0_spg_13_13_struct_000043_spg13_relaxed.cif,-0.0005339533,-9.14839591540368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4GeI3_gen_output0_spg_13_13_struct_000043_spg13_relaxed.cif,-1.2377633,Ac4GeI3_gen_output0_spg_13_13_struct_000043_spg13,4.5,1.5
CrystalFormer-alex20,formula_BMo4_gen_output0_spg_181_181_struct_000025_spg181_relaxed.cif,0.0007781163,-8.514881560741443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_BMo4_gen_output0_spg_181_181_struct_000025_spg181_relaxed.cif,0.69547963,BMo4_gen_output0_spg_181_181_struct_000025_spg181,2.0,0.8944271909999159
CrystalFormer-alex20,formula_AlInN3_gen_output0_spg_154_154_struct_000026_spg154_relaxed.cif,1.0000205,-4.355714030816549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInN3_gen_output0_spg_154_154_struct_000026_spg154_relaxed.cif,0.2954855,AlInN3_gen_output0_spg_154_154_struct_000026_spg154,1.8,0.7483314773547883
CrystalFormer-alex20,formula_AlInSe2_gen_output0_spg_33_33_struct_000004_spg33_relaxed.cif,1.0011178,-0.0461529173528134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInSe2_gen_output0_spg_33_33_struct_000004_spg33_relaxed.cif,-0.8175001,AlInSe2_gen_output0_spg_33_33_struct_000004_spg33,2.5,1.118033988749895
CrystalFormer-alex20,formula_Ac3TbSe4_gen_output0_spg_13_13_struct_000000_spg13_relaxed.cif,0.9892398,-6.947986226736081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3TbSe4_gen_output0_spg_13_13_struct_000000_spg13_relaxed.cif,-2.125915,Ac3TbSe4_gen_output0_spg_13_13_struct_000000_spg13,6.0,0.0
CrystalFormer-alex20,formula_Ac2(Zn2In3)3_gen_output0_spg_191_191_struct_000065_spg191_relaxed.cif,-0.0015621632,-1.7606984156184369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2(Zn2In3)3_gen_output0_spg_191_191_struct_000065_spg191_relaxed.cif,-0.21988419,Ac2(Zn2In3)3_gen_output0_spg_191_191_struct_000065_spg191,7.764705882352941,3.993073587876974
CrystalFormer-alex20,formula_AlZn3_gen_output5_spg_221_221_struct_000039_spg221_relaxed.cif,-0.00020196289,-0.3258597997693329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn3_gen_output5_spg_221_221_struct_000039_spg221_relaxed.cif,-0.020279005,AlZn3_gen_output5_spg_221_221_struct_000039_spg221,12.0,0.0
CrystalFormer-alex20,formula_AlCdGa_gen_output0_spg_156_156_struct_000161_spg156_relaxed.cif,0.00023216754,-0.0265103095860625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCdGa_gen_output0_spg_156_156_struct_000161_spg156_relaxed.cif,-0.002966106,AlCdGa_gen_output0_spg_156_156_struct_000161_spg156,9.0,0.0
CrystalFormer-alex20,formula_AcHoPb_gen_output0_spg_64_64_struct_000088_spg64_relaxed.cif,-0.0006615892,-0.1365839518142915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcHoPb_gen_output0_spg_64_64_struct_000088_spg64_relaxed.cif,-0.44452316,AcHoPb_gen_output0_spg_64_64_struct_000088_spg64,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Al5In2_gen_output0_spg_66_66_struct_000018_spg66_relaxed.cif,0.00013037026,-1.829872133813225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al5In2_gen_output0_spg_66_66_struct_000018_spg66_relaxed.cif,-0.024268493,Al5In2_gen_output0_spg_66_66_struct_000018_spg66,8.571428571428571,1.178030178747903
CrystalFormer-alex20,formula_AcThGa2_gen_output1_spg_123_123_struct_000091_spg123_relaxed.cif,-0.00034276396,-0.4641507874579331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcThGa2_gen_output1_spg_123_123_struct_000091_spg123_relaxed.cif,-0.5135075,AcThGa2_gen_output1_spg_123_123_struct_000091_spg123,9.0,1.7320508075688772
CrystalFormer-alex20,formula_Al4ZnIn_gen_output2_spg_8_8_struct_000043_spg8_relaxed.cif,0.00026141852,-0.0445983257360968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al4ZnIn_gen_output2_spg_8_8_struct_000043_spg8_relaxed.cif,-0.012862608,Al4ZnIn_gen_output2_spg_8_8_struct_000043_spg8,9.666666666666666,1.1055415967851332
CrystalFormer-alex20,formula_Ac4AlIn4_gen_output0_spg_137_137_struct_000046_spg137_relaxed.cif,-0.00016126409,-0.0874151675298885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4AlIn4_gen_output0_spg_137_137_struct_000046_spg137_relaxed.cif,-0.4103897,Ac4AlIn4_gen_output0_spg_137_137_struct_000046_spg137,1.7777777777777777,0.9162456945817024
CrystalFormer-alex20,formula_AgHg3_gen_output0_spg_99_99_struct_000091_spg99_relaxed.cif,-0.0007444918,-0.4744902746716503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgHg3_gen_output0_spg_99_99_struct_000091_spg99_relaxed.cif,0.060564727,AgHg3_gen_output0_spg_99_99_struct_000091_spg99,10.0,2.0
CrystalFormer-alex20,formula_Ac6IO12_gen_output0_spg_148_148_struct_000107_spg148_relaxed.cif,0.13025028,-3.426565396432477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac6IO12_gen_output0_spg_148_148_struct_000107_spg148_relaxed.cif,-3.246191,Ac6IO12_gen_output0_spg_148_148_struct_000107_spg148,3.473684210526316,1.7582413777357964
CrystalFormer-alex20,formula_AcTb5(SmPt)2_gen_output0_spg_8_8_struct_000002_spg8_relaxed.cif,-0.00047951192,-0.0185043038297192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcTb5(SmPt)2_gen_output0_spg_8_8_struct_000002_spg8_relaxed.cif,-0.52540696,AcTb5(SmPt)2_gen_output0_spg_8_8_struct_000002_spg8,4.4,3.2924155266308657
CrystalFormer-alex20,formula_BCN3_gen_output1_spg_7_7_struct_000018_spg7_relaxed.cif,0.99973774,-0.1773221168997653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_BCN3_gen_output1_spg_7_7_struct_000018_spg7_relaxed.cif,0.0027772337,BCN3_gen_output1_spg_7_7_struct_000018_spg7,2.6,0.48989794855663565
CrystalFormer-alex20,formula_AlCoRhO4_gen_output0_spg_24_24_struct_000006_spg24_relaxed.cif,0.99865127,-1.312533826918241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCoRhO4_gen_output0_spg_24_24_struct_000006_spg24_relaxed.cif,-1.8621157,AlCoRhO4_gen_output0_spg_24_24_struct_000006_spg24,4.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_Ag5Hg3_gen_output0_spg_65_65_struct_000068_spg65_relaxed.cif,0.00034252927,-5.090925412426272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag5Hg3_gen_output0_spg_65_65_struct_000068_spg65_relaxed.cif,0.05262083,Ag5Hg3_gen_output0_spg_65_65_struct_000068_spg65,12.0,0.0
CrystalFormer-alex20,formula_BF_gen_output0_spg_180_180_struct_000051_spg180_relaxed.cif,1.0023732,-15.366008685204278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_BF_gen_output0_spg_180_180_struct_000051_spg180_relaxed.cif,-0.31169957,BF_gen_output0_spg_180_180_struct_000051_spg180,2.5,0.5
CrystalFormer-alex20,formula_Al(AuS3)2_gen_output0_spg_31_31_struct_000052_spg31_relaxed.cif,0.9995446,-0.0692842325439976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(AuS3)2_gen_output0_spg_31_31_struct_000052_spg31_relaxed.cif,-0.62475663,Al(AuS3)2_gen_output0_spg_31_31_struct_000052_spg31,2.2222222222222223,1.0304020550550783
CrystalFormer-alex20,formula_AlHgF5_gen_output0_spg_9_9_struct_000069_spg9_relaxed.cif,1.0008982,-0.3782097546484486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlHgF5_gen_output0_spg_9_9_struct_000069_spg9_relaxed.cif,-2.9962678,AlHgF5_gen_output0_spg_9_9_struct_000069_spg9,2.142857142857143,1.8070158058105026
CrystalFormer-alex20,formula_AlH6AuF24_gen_output0_spg_190_190_struct_000024_spg190_relaxed.cif,0.9995161,-3.467301918441495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlH6AuF24_gen_output0_spg_190_190_struct_000024_spg190_relaxed.cif,-1.5475646,AlH6AuF24_gen_output0_spg_190_190_struct_000024_spg190,1.5,1.224744871391589
CrystalFormer-alex20,formula_AcAlIn_gen_output4_spg_187_187_struct_000051_spg187_relaxed.cif,-0.00018335134,-7.413954570090645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcAlIn_gen_output4_spg_187_187_struct_000051_spg187_relaxed.cif,-0.3721587,AcAlIn_gen_output4_spg_187_187_struct_000051_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Al3InFe_gen_output0_spg_107_107_struct_000198_spg107_relaxed.cif,0.00028797984,-1.144030094248742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3InFe_gen_output0_spg_107_107_struct_000198_spg107_relaxed.cif,-0.21036655,Al3InFe_gen_output0_spg_107_107_struct_000198_spg107,6.8,1.469693845669907
CrystalFormer-alex20,formula_AgHgS2_gen_output3_spg_2_2_struct_000078_spg2_relaxed.cif,0.9990362,-0.0779260508516888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgHgS2_gen_output3_spg_2_2_struct_000078_spg2_relaxed.cif,-0.17036772,AgHgS2_gen_output3_spg_2_2_struct_000078_spg2,1.5,0.5
CrystalFormer-alex20,formula_AlGa2CuSn2_gen_output1_spg_72_72_struct_000047_spg72_relaxed.cif,0.0011794642,-0.0710227369380917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlGa2CuSn2_gen_output1_spg_72_72_struct_000047_spg72_relaxed.cif,-0.071415275,AlGa2CuSn2_gen_output1_spg_72_72_struct_000047_spg72,6.0,1.8257418583505538
CrystalFormer-alex20,formula_Ac4In3Ga_gen_output0_spg_25_25_struct_000026_spg25_relaxed.cif,-0.0005353391,-0.9006577204958873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4In3Ga_gen_output0_spg_25_25_struct_000026_spg25_relaxed.cif,-0.43917847,Ac4In3Ga_gen_output0_spg_25_25_struct_000026_spg25,4.25,2.331844763272204
CrystalFormer-alex20,formula_AlCu2Pd5_gen_output0_spg_55_55_struct_000032_spg55_relaxed.cif,0.0005468279,3.610042857726255e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCu2Pd5_gen_output0_spg_55_55_struct_000032_spg55_relaxed.cif,-0.41663533,AlCu2Pd5_gen_output0_spg_55_55_struct_000032_spg55,7.75,2.48746859276655
CrystalFormer-alex20,formula_AcThCd_gen_output11_spg_139_139_struct_000076_spg139_relaxed.cif,-8.429214e-05,-0.970502677376796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcThCd_gen_output11_spg_139_139_struct_000076_spg139_relaxed.cif,-0.100955375,AcThCd_gen_output11_spg_139_139_struct_000076_spg139,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_Ag5HgF8_gen_output0_spg_82_82_struct_000088_spg82_relaxed.cif,0.00072633475,-0.3094273406107768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag5HgF8_gen_output0_spg_82_82_struct_000088_spg82_relaxed.cif,-1.39847,Ag5HgF8_gen_output0_spg_82_82_struct_000088_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Ac3HgRh8_gen_output0_spg_160_160_struct_000014_spg160_relaxed.cif,-0.0016318932,-1.6581041778059365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3HgRh8_gen_output0_spg_160_160_struct_000014_spg160_relaxed.cif,-0.47431457,Ac3HgRh8_gen_output0_spg_160_160_struct_000014_spg160,8.75,4.14578098794425
CrystalFormer-alex20,formula_B3O4_gen_output0_spg_223_223_struct_000067_spg223_relaxed.cif,0.9846854,-9.359478809996794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_B3O4_gen_output0_spg_223_223_struct_000067_spg223_relaxed.cif,-0.5681809,B3O4_gen_output0_spg_223_223_struct_000067_spg223,3.4285714285714284,0.49487165930539356
CrystalFormer-alex20,formula_AcCeBeN3_gen_output3_spg_11_11_struct_000024_spg11_relaxed.cif,0.9996263,-3.981548470567406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcCeBeN3_gen_output3_spg_11_11_struct_000024_spg11_relaxed.cif,-1.4715736,AcCeBeN3_gen_output3_spg_11_11_struct_000024_spg11,3.3333333333333335,2.357022603955158
CrystalFormer-alex20,formula_Ac2Tl7_gen_output5_spg_164_164_struct_000054_spg164_relaxed.cif,-0.00035195053,-1.3530661270473583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Tl7_gen_output5_spg_164_164_struct_000054_spg164_relaxed.cif,-0.25226927,Ac2Tl7_gen_output5_spg_164_164_struct_000054_spg164,8.0,2.0
CrystalFormer-alex20,formula_AgHgS3_gen_output1_spg_4_4_struct_000068_spg4_relaxed.cif,0.999859,-0.1901624803362277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgHgS3_gen_output1_spg_4_4_struct_000068_spg4_relaxed.cif,-0.2936715,AgHgS3_gen_output1_spg_4_4_struct_000068_spg4,1.8,0.7483314773547883
CrystalFormer-alex20,formula_BH2N2O_gen_output0_spg_152_152_struct_000064_spg152_relaxed.cif,0.99916065,-17.55924842428228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_BH2N2O_gen_output0_spg_152_152_struct_000064_spg152_relaxed.cif,-0.18792005,BH2N2O_gen_output0_spg_152_152_struct_000064_spg152,1.6666666666666667,1.1055415967851332
CrystalFormer-alex20,formula_AcHgPbF_gen_output5_spg_129_129_struct_000077_spg129_relaxed.cif,-0.0014477521,-6.47169132674711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcHgPbF_gen_output5_spg_129_129_struct_000077_spg129_relaxed.cif,-1.593391,AcHgPbF_gen_output5_spg_129_129_struct_000077_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_Ac5Ge2Bi_gen_output3_spg_140_140_struct_000046_spg140_relaxed.cif,0.0004943982,-1.0522349679523837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac5Ge2Bi_gen_output3_spg_140_140_struct_000046_spg140_relaxed.cif,-0.6679442,Ac5Ge2Bi_gen_output3_spg_140_140_struct_000046_spg140,5.5,3.0
CrystalFormer-alex20,formula_Al2In2Au_gen_output0_spg_43_43_struct_000043_spg43_relaxed.cif,0.0004956946,-2.432033168189095e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2In2Au_gen_output0_spg_43_43_struct_000043_spg43_relaxed.cif,-0.19801167,Al2In2Au_gen_output0_spg_43_43_struct_000043_spg43,4.0,0.8944271909999159
CrystalFormer-alex20,formula_AlBiF3_gen_output2_spg_4_4_struct_000016_spg4_relaxed.cif,1.0021552,-0.573771194514318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlBiF3_gen_output2_spg_4_4_struct_000016_spg4_relaxed.cif,-2.7158728,AlBiF3_gen_output2_spg_4_4_struct_000016_spg4,2.0,0.6324555320336759
CrystalFormer-alex20,formula_Al2Cd_gen_output0_spg_60_60_struct_000017_spg60_relaxed.cif,-0.00016634166,-0.8308536563393538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2Cd_gen_output0_spg_60_60_struct_000017_spg60_relaxed.cif,0.043888003,Al2Cd_gen_output0_spg_60_60_struct_000017_spg60,8.666666666666666,0.4714045207910317
CrystalFormer-alex20,formula_AlZnIn_gen_output1_spg_1_1_struct_000026_spg1_relaxed.cif,-6.490946e-05,-0.049185861540303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZnIn_gen_output1_spg_1_1_struct_000026_spg1_relaxed.cif,-0.03182502,AlZnIn_gen_output1_spg_1_1_struct_000026_spg1,7.0,2.160246899469287
CrystalFormer-alex20,formula_AcZn2Au_gen_output2_spg_8_8_struct_000023_spg8_relaxed.cif,-0.0010529645,-0.0705988268584073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcZn2Au_gen_output2_spg_8_8_struct_000023_spg8_relaxed.cif,-0.5592346,AcZn2Au_gen_output2_spg_8_8_struct_000023_spg8,6.5,0.8660254037844386
CrystalFormer-alex20,formula_Ac8Bi3Te4Se_gen_output15_spg_166_166_struct_000017_spg166_relaxed.cif,0.00010171905,-6.7498508299147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac8Bi3Te4Se_gen_output15_spg_166_166_struct_000017_spg166_relaxed.cif,-1.4958295,Ac8Bi3Te4Se_gen_output15_spg_166_166_struct_000017_spg166,6.0,0.0
CrystalFormer-alex20,formula_AgAu5_gen_output0_spg_38_38_struct_000040_spg38_relaxed.cif,0.0008088052,-6.12809218508975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgAu5_gen_output0_spg_38_38_struct_000040_spg38_relaxed.cif,-0.01591292,AgAu5_gen_output0_spg_38_38_struct_000040_spg38,12.0,0.0
CrystalFormer-alex20,formula_Al2Co2Pb_gen_output0_spg_70_70_struct_000056_spg70_relaxed.cif,-7.5336546e-05,-0.680156605426012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2Co2Pb_gen_output0_spg_70_70_struct_000056_spg70_relaxed.cif,-0.22845301,Al2Co2Pb_gen_output0_spg_70_70_struct_000056_spg70,4.0,0.0
CrystalFormer-alex20,formula_Ac2NdSn3Rh4_gen_output0_spg_115_115_struct_000136_spg115_relaxed.cif,-1.823157e-05,-0.2856393909659408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2NdSn3Rh4_gen_output0_spg_115_115_struct_000136_spg115_relaxed.cif,-0.78916895,Ac2NdSn3Rh4_gen_output0_spg_115_115_struct_000136_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_AlCoRh2_gen_output0_spg_47_47_struct_000059_spg47_relaxed.cif,-0.0004241094,-1.7076023103150562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCoRh2_gen_output0_spg_47_47_struct_000059_spg47_relaxed.cif,-0.5372939,AlCoRh2_gen_output0_spg_47_47_struct_000059_spg47,8.0,0.0
CrystalFormer-alex20,formula_AlTl3Br7_gen_output1_spg_8_8_struct_000016_spg8_relaxed.cif,0.998636,-0.7654322276072512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlTl3Br7_gen_output1_spg_8_8_struct_000016_spg8_relaxed.cif,-1.2620193,AlTl3Br7_gen_output1_spg_8_8_struct_000016_spg8,2.3636363636363638,1.9198829165402616
CrystalFormer-alex20,formula_AcTbPr3_gen_output0_spg_14_14_struct_000071_spg14_relaxed.cif,-0.0007163249,-8.875007733951044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcTbPr3_gen_output0_spg_14_14_struct_000071_spg14_relaxed.cif,0.052763566,AcTbPr3_gen_output0_spg_14_14_struct_000071_spg14,6.4,2.244994432064365
CrystalFormer-alex20,formula_AcCoH6Pd_gen_output3_spg_187_187_struct_000038_spg187_relaxed.cif,0.9962772,-3.772461187770398e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcCoH6Pd_gen_output3_spg_187_187_struct_000038_spg187_relaxed.cif,-0.45772892,AcCoH6Pd_gen_output3_spg_187_187_struct_000038_spg187,3.3333333333333335,3.681787005729087
CrystalFormer-alex20,formula_AcThCd4_gen_output0_spg_191_191_struct_000075_spg191_relaxed.cif,-0.0009830408,-8.186747923853802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcThCd4_gen_output0_spg_191_191_struct_000075_spg191_relaxed.cif,-0.27080858,AcThCd4_gen_output0_spg_191_191_struct_000075_spg191,6.333333333333333,4.749268949591669
CrystalFormer-alex20,formula_AlZnIn2_gen_output0_spg_113_113_struct_000081_spg113_relaxed.cif,-0.00049043074,-1.2348600090188642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZnIn2_gen_output0_spg_113_113_struct_000081_spg113_relaxed.cif,0.12680033,AlZnIn2_gen_output0_spg_113_113_struct_000081_spg113,12.0,0.0
CrystalFormer-alex20,formula_Ac2Pr2Tc_gen_output6_spg_2_2_struct_000075_spg2_relaxed.cif,-0.00066461414,-7.08575065557307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Pr2Tc_gen_output6_spg_2_2_struct_000075_spg2_relaxed.cif,0.014021903,Ac2Pr2Tc_gen_output6_spg_2_2_struct_000075_spg2,1.8,1.1661903789690602
CrystalFormer-alex20,formula_Ac2MgGa3Pd4_gen_output0_spg_115_115_struct_000014_spg115_relaxed.cif,-0.00037736073,-0.0350331470216321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2MgGa3Pd4_gen_output0_spg_115_115_struct_000014_spg115_relaxed.cif,-0.79398656,Ac2MgGa3Pd4_gen_output0_spg_115_115_struct_000014_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ac4Tc_gen_output0_spg_43_43_struct_000018_spg43_relaxed.cif,-0.00057724863,-2.3750477992926905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4Tc_gen_output0_spg_43_43_struct_000018_spg43_relaxed.cif,-0.04325679,Ac4Tc_gen_output0_spg_43_43_struct_000018_spg43,2.4,1.8547236990991407
CrystalFormer-alex20,formula_AlTlInHgF6_gen_output6_spg_2_2_struct_000098_spg2_relaxed.cif,1.0021241,-0.2743034826190202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlTlInHgF6_gen_output6_spg_2_2_struct_000098_spg2_relaxed.cif,-2.7510505,AlTlInHgF6_gen_output6_spg_2_2_struct_000098_spg2,2.2,1.16619037896906
CrystalFormer-alex20,formula_Al3B4PtO12_gen_output0_spg_155_155_struct_000014_spg155_relaxed.cif,1.0004174,-5.09157524232337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3B4PtO12_gen_output0_spg_155_155_struct_000014_spg155_relaxed.cif,-2.785831,Al3B4PtO12_gen_output0_spg_155_155_struct_000014_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Ac2HoGe4Pt3_gen_output0_spg_115_115_struct_000171_spg115_relaxed.cif,-0.00037898123,-1.0965075773742777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2HoGe4Pt3_gen_output0_spg_115_115_struct_000171_spg115_relaxed.cif,-0.96559787,Ac2HoGe4Pt3_gen_output0_spg_115_115_struct_000171_spg115,5.2,3.6551333764994123
CrystalFormer-alex20,formula_AlAgAuS2_gen_output1_spg_9_9_struct_000017_spg9_relaxed.cif,1.0001796,-0.3624256318578732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlAgAuS2_gen_output1_spg_9_9_struct_000017_spg9_relaxed.cif,-0.577726,AlAgAuS2_gen_output1_spg_9_9_struct_000017_spg9,2.0,1.0954451150103321
CrystalFormer-alex20,formula_Al3CdGa3_gen_output0_spg_176_176_struct_000128_spg176_relaxed.cif,-0.00010271743,-0.2250928380875579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3CdGa3_gen_output0_spg_176_176_struct_000128_spg176_relaxed.cif,-0.0040028393,Al3CdGa3_gen_output0_spg_176_176_struct_000128_spg176,11.142857142857142,0.34992710611188255
CrystalFormer-alex20,formula_AgHg2_gen_output2_spg_227_227_struct_000083_spg227_relaxed.cif,-0.0010824725,-1.430403474708599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgHg2_gen_output2_spg_227_227_struct_000083_spg227_relaxed.cif,0.04484184,AgHg2_gen_output2_spg_227_227_struct_000083_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_AlBiRh2_gen_output4_spg_194_194_struct_000078_spg194_relaxed.cif,-0.00044865906,-9.834865980328729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlBiRh2_gen_output4_spg_194_194_struct_000078_spg194_relaxed.cif,-0.54822904,AlBiRh2_gen_output4_spg_194_194_struct_000078_spg194,4.5,1.5
CrystalFormer-alex20,formula_AcLa2Pt_gen_output1_spg_62_62_struct_000004_spg62_relaxed.cif,-6.055087e-05,-8.059659114342896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLa2Pt_gen_output1_spg_62_62_struct_000004_spg62_relaxed.cif,-0.6092818,AcLa2Pt_gen_output1_spg_62_62_struct_000004_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Ac3Tc_gen_output9_spg_63_63_struct_000046_spg63_relaxed.cif,-0.00016020983,-5.647633559509924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3Tc_gen_output9_spg_63_63_struct_000046_spg63_relaxed.cif,0.10288459,Ac3Tc_gen_output9_spg_63_63_struct_000046_spg63,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Ac2BeGe4Rh3_gen_output0_spg_115_115_struct_000112_spg115_relaxed.cif,-0.00014362112,-2.292637242334144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2BeGe4Rh3_gen_output0_spg_115_115_struct_000112_spg115_relaxed.cif,-0.75013566,Ac2BeGe4Rh3_gen_output0_spg_115_115_struct_000112_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_AlZn2_gen_output2_spg_140_140_struct_000080_spg140_relaxed.cif,-0.0010743812,-1.2813061866230262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn2_gen_output2_spg_140_140_struct_000080_spg140_relaxed.cif,0.011443168,AlZn2_gen_output2_spg_140_140_struct_000080_spg140,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_AgRh8_gen_output13_spg_139_139_struct_000009_spg139_relaxed.cif,-0.0014079958,-2.099624554579473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgRh8_gen_output13_spg_139_139_struct_000009_spg139_relaxed.cif,0.028583303,AgRh8_gen_output13_spg_139_139_struct_000009_spg139,12.0,0.0
CrystalFormer-alex20,formula_AcTl3Pd_gen_output7_spg_62_62_struct_000006_spg62_relaxed.cif,-0.0013289899,-1.1466871751231717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcTl3Pd_gen_output7_spg_62_62_struct_000006_spg62_relaxed.cif,-0.39499092,AcTl3Pd_gen_output7_spg_62_62_struct_000006_spg62,5.0,2.6076809620810595
CrystalFormer-alex20,formula_AcNd3Co_gen_output0_spg_221_221_struct_000057_spg221_relaxed.cif,0.00037755817,-2.3155875449268604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcNd3Co_gen_output0_spg_221_221_struct_000057_spg221_relaxed.cif,-0.14635833,AcNd3Co_gen_output0_spg_221_221_struct_000057_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Al(In2Au)2_gen_output0_spg_9_9_struct_000043_spg9_relaxed.cif,0.00011882931,-1.282557602323785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(In2Au)2_gen_output0_spg_9_9_struct_000043_spg9_relaxed.cif,-0.11023548,Al(In2Au)2_gen_output0_spg_9_9_struct_000043_spg9,6.571428571428571,1.049781318335648
CrystalFormer-alex20,formula_Al3Ni2Rh3_gen_output1_spg_155_155_struct_000020_spg155_relaxed.cif,-0.0012348741,-9.844805830993013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3Ni2Rh3_gen_output1_spg_155_155_struct_000020_spg155_relaxed.cif,-0.7762977,Al3Ni2Rh3_gen_output1_spg_155_155_struct_000020_spg155,6.0,3.4641016151377544
CrystalFormer-alex20,formula_AcY4Sc3_gen_output0_spg_31_31_struct_000030_spg31_relaxed.cif,-0.001002539,-0.0162101355244065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcY4Sc3_gen_output0_spg_31_31_struct_000030_spg31_relaxed.cif,0.022009775,AcY4Sc3_gen_output0_spg_31_31_struct_000030_spg31,11.75,0.4330127018922193
CrystalFormer-alex20,formula_Ac2NpAlS6_gen_output2_spg_14_14_struct_000040_spg14_relaxed.cif,0.99911714,-1.052418251257646e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2NpAlS6_gen_output2_spg_14_14_struct_000040_spg14_relaxed.cif,-2.0293264,Ac2NpAlS6_gen_output2_spg_14_14_struct_000040_spg14,3.2,2.315167380558045
CrystalFormer-alex20,formula_Al(ZnTe2)2_gen_output0_spg_111_111_struct_000035_spg111_relaxed.cif,0.99908423,-0.2877482751237127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(ZnTe2)2_gen_output0_spg_111_111_struct_000035_spg111_relaxed.cif,-0.57200646,Al(ZnTe2)2_gen_output0_spg_111_111_struct_000035_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_AcF_gen_output0_spg_180_180_struct_000039_spg180_relaxed.cif,-0.00057598576,-4.217774295642293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcF_gen_output0_spg_180_180_struct_000039_spg180_relaxed.cif,-2.9015965,AcF_gen_output0_spg_180_180_struct_000039_spg180,1.0,0.0
CrystalFormer-alex20,formula_AgPb2_gen_output2_spg_140_140_struct_000081_spg140_relaxed.cif,-0.0005883649,-6.231293119514012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgPb2_gen_output2_spg_140_140_struct_000081_spg140_relaxed.cif,-0.02764602,AgPb2_gen_output2_spg_140_140_struct_000081_spg140,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_AcTb(PrP2)2_gen_output0_spg_10_10_struct_000010_spg10_relaxed.cif,-0.00038047507,-1.197838374898277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcTb(PrP2)2_gen_output0_spg_10_10_struct_000010_spg10_relaxed.cif,-1.5181285,AcTb(PrP2)2_gen_output0_spg_10_10_struct_000010_spg10,6.0,0.0
CrystalFormer-alex20,formula_Ag2Te_gen_output5_spg_8_8_struct_000012_spg8_relaxed.cif,0.0001774095,-0.2802270911982643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag2Te_gen_output5_spg_8_8_struct_000012_spg8_relaxed.cif,0.027902722,Ag2Te_gen_output5_spg_8_8_struct_000012_spg8,8.666666666666666,2.0548046676563256
CrystalFormer-alex20,formula_Ac5Pb3O_gen_output0_spg_140_140_struct_000171_spg140_relaxed.cif,0.0009873062,-1.1236777667022118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac5Pb3O_gen_output0_spg_140_140_struct_000171_spg140_relaxed.cif,-1.1188687,Ac5Pb3O_gen_output0_spg_140_140_struct_000171_spg140,2.888888888888889,2.182986967154277
CrystalFormer-alex20,formula_AcPmDyHo_gen_output0_spg_119_119_struct_000278_spg119_relaxed.cif,-0.0012695864,-0.0143316256982457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcPmDyHo_gen_output0_spg_119_119_struct_000278_spg119_relaxed.cif,0.02036576,AcPmDyHo_gen_output0_spg_119_119_struct_000278_spg119,12.0,0.0
CrystalFormer-alex20,formula_AcTb5Ho2_gen_output0_spg_55_55_struct_000008_spg55_relaxed.cif,-0.0010023713,-0.3250765527052776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcTb5Ho2_gen_output0_spg_55_55_struct_000008_spg55_relaxed.cif,0.022573054,AcTb5Ho2_gen_output0_spg_55_55_struct_000008_spg55,12.0,0.0
CrystalFormer-alex20,formula_AcAu5_gen_output4_spg_191_191_struct_000064_spg191_relaxed.cif,0.00042315573,-0.6852403599764194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcAu5_gen_output4_spg_191_191_struct_000064_spg191_relaxed.cif,-0.5237609,AcAu5_gen_output4_spg_191_191_struct_000064_spg191,7.0,1.0
CrystalFormer-alex20,formula_Ac2Zn16Tc_gen_output3_spg_160_160_struct_000028_spg160_relaxed.cif,-0.0018638298,-1.353886992374377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Zn16Tc_gen_output3_spg_160_160_struct_000028_spg160_relaxed.cif,-0.23618425,Ac2Zn16Tc_gen_output3_spg_160_160_struct_000028_spg160,8.263157894736842,3.461701821559021
CrystalFormer-alex20,formula_AlZn2InPt3Au7_gen_output3_spg_1_1_struct_000092_spg1_relaxed.cif,0.00082524866,-6.119960165504884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn2InPt3Au7_gen_output3_spg_1_1_struct_000092_spg1_relaxed.cif,-0.33271533,AlZn2InPt3Au7_gen_output3_spg_1_1_struct_000092_spg1,6.785714285714286,2.1771072363040247
CrystalFormer-alex20,formula_Al5Au_gen_output4_spg_189_189_struct_000083_spg189_relaxed.cif,0.000552088,-0.4184179275672501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al5Au_gen_output4_spg_189_189_struct_000083_spg189_relaxed.cif,-0.104282714,Al5Au_gen_output4_spg_189_189_struct_000083_spg189,12.0,0.0
CrystalFormer-alex20,formula_Ac3ScSn6_gen_output0_spg_167_167_struct_000001_spg167_relaxed.cif,0.00095321983,-1.1624726555047222e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3ScSn6_gen_output0_spg_167_167_struct_000001_spg167_relaxed.cif,-0.6573408,Ac3ScSn6_gen_output0_spg_167_167_struct_000001_spg167,4.2,1.4696938456699071
CrystalFormer-alex20,formula_Ac2TbPrSm_gen_output0_spg_156_156_struct_000078_spg156_relaxed.cif,-0.00056350976,-1.18597993926171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2TbPrSm_gen_output0_spg_156_156_struct_000078_spg156_relaxed.cif,0.10054466,Ac2TbPrSm_gen_output0_spg_156_156_struct_000078_spg156,8.8,1.469693845669907
CrystalFormer-alex20,formula_AgTeSe2Cl_gen_output1_spg_4_4_struct_000057_spg4_relaxed.cif,0.004226856,-0.7084482412733292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgTeSe2Cl_gen_output1_spg_4_4_struct_000057_spg4_relaxed.cif,-0.46572676,AgTeSe2Cl_gen_output1_spg_4_4_struct_000057_spg4,2.8,0.7483314773547882
CrystalFormer-alex20,formula_Ac7(ZnPt)2_gen_output0_spg_44_44_struct_000009_spg44_relaxed.cif,0.0007885881,-0.0151699396677615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac7(ZnPt)2_gen_output0_spg_44_44_struct_000009_spg44_relaxed.cif,-0.51315916,Ac7(ZnPt)2_gen_output0_spg_44_44_struct_000009_spg44,4.363636363636363,1.9666643320712667
CrystalFormer-alex20,formula_Al4ZnIn3_gen_output0_spg_174_174_struct_000032_spg174_relaxed.cif,0.00027368218,-0.5746435243050342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al4ZnIn3_gen_output0_spg_174_174_struct_000032_spg174_relaxed.cif,-0.0027106255,Al4ZnIn3_gen_output0_spg_174_174_struct_000032_spg174,5.25,2.331844763272204
CrystalFormer-alex20,formula_Ac2Al3Si_gen_output0_spg_25_25_struct_000041_spg25_relaxed.cif,-0.00013607368,-1.028677880461572e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Al3Si_gen_output0_spg_25_25_struct_000041_spg25_relaxed.cif,-0.45427415,Ac2Al3Si_gen_output0_spg_25_25_struct_000041_spg25,6.0,4.242640687119285
CrystalFormer-alex20,formula_Al5ZnIn8_gen_output1_spg_82_82_struct_000018_spg82_relaxed.cif,0.00042446703,-1.3835589186652386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al5ZnIn8_gen_output1_spg_82_82_struct_000018_spg82_relaxed.cif,0.023398206,Al5ZnIn8_gen_output1_spg_82_82_struct_000018_spg82,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Ac2Bi2PtRhO14_gen_output3_spg_2_2_struct_000069_spg2_relaxed.cif,0.003356792,-2.114305010500315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Bi2PtRhO14_gen_output3_spg_2_2_struct_000069_spg2_relaxed.cif,-1.5072057,Ac2Bi2PtRhO14_gen_output3_spg_2_2_struct_000069_spg2,2.0,1.4142135623730951
CrystalFormer-alex20,formula_BI_gen_output0_spg_180_180_struct_000013_spg180_relaxed.cif,-0.00039941445,-0.0457904207728313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_BI_gen_output0_spg_180_180_struct_000013_spg180_relaxed.cif,-0.18353887,BI_gen_output0_spg_180_180_struct_000013_spg180,1.0,0.0
CrystalFormer-alex20,formula_AlZn5Rh6_gen_output0_spg_65_65_struct_000006_spg65_relaxed.cif,-0.0005964488,-2.435856107514434e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn5Rh6_gen_output0_spg_65_65_struct_000006_spg65_relaxed.cif,-0.53916645,AlZn5Rh6_gen_output0_spg_65_65_struct_000006_spg65,8.0,0.0
CrystalFormer-alex20,formula_Ac4Ge3_gen_output0_spg_82_82_struct_000026_spg82_relaxed.cif,0.0008235872,1.14761292426608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4Ge3_gen_output0_spg_82_82_struct_000026_spg82_relaxed.cif,-0.6732216,Ac4Ge3_gen_output0_spg_82_82_struct_000026_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Ac2AlIn_gen_output0_spg_44_44_struct_000063_spg44_relaxed.cif,0.00010834262,-0.2186219974317439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2AlIn_gen_output0_spg_44_44_struct_000063_spg44_relaxed.cif,-0.33845598,Ac2AlIn_gen_output0_spg_44_44_struct_000063_spg44,5.5,3.570714214271425
CrystalFormer-alex20,formula_AgSb2_gen_output0_spg_58_58_struct_000051_spg58_relaxed.cif,0.0007722974,5.8153334836738114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgSb2_gen_output0_spg_58_58_struct_000051_spg58_relaxed.cif,-0.056590483,AgSb2_gen_output0_spg_58_58_struct_000051_spg58,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Al4TlIn3O12_gen_output0_spg_155_155_struct_000168_spg155_relaxed.cif,0.99982595,-5.788285923056499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al4TlIn3O12_gen_output0_spg_155_155_struct_000168_spg155_relaxed.cif,-2.4799871,Al4TlIn3O12_gen_output0_spg_155_155_struct_000168_spg155,2.4,1.9595917942265428
CrystalFormer-alex20,formula_AlH2_gen_output0_spg_122_122_struct_000286_spg122_relaxed.cif,0.9979727,-8.781332812549467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlH2_gen_output0_spg_122_122_struct_000286_spg122_relaxed.cif,-0.19214615,AlH2_gen_output0_spg_122_122_struct_000286_spg122,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_AcLa(PrSm)3_gen_output6_spg_2_2_struct_000087_spg2_relaxed.cif,-0.00062518567,-6.155300467596548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLa(PrSm)3_gen_output6_spg_2_2_struct_000087_spg2_relaxed.cif,0.028474629,AcLa(PrSm)3_gen_output6_spg_2_2_struct_000087_spg2,10.0,2.7838821814150108
CrystalFormer-alex20,formula_AlCoRh_gen_output0_spg_99_99_struct_000098_spg99_relaxed.cif,-0.0007731207,-2.218999989249601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCoRh_gen_output0_spg_99_99_struct_000098_spg99_relaxed.cif,-0.48748392,AlCoRh_gen_output0_spg_99_99_struct_000098_spg99,7.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_Ag3Hg(GeS4)2_gen_output1_spg_5_5_struct_000093_spg5_relaxed.cif,0.99909425,-0.028821552303351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag3Hg(GeS4)2_gen_output1_spg_5_5_struct_000093_spg5_relaxed.cif,-0.37213546,Ag3Hg(GeS4)2_gen_output1_spg_5_5_struct_000093_spg5,2.4285714285714284,1.1157499537009508
CrystalFormer-alex20,formula_AcHo3Er_gen_output3_spg_38_38_struct_000025_spg38_relaxed.cif,-0.0012459643,-1.000033837554211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcHo3Er_gen_output3_spg_38_38_struct_000025_spg38_relaxed.cif,0.08528416,AcHo3Er_gen_output3_spg_38_38_struct_000025_spg38,7.1,2.808914381037628
CrystalFormer-alex20,formula_AlAu_gen_output0_spg_198_198_struct_000036_spg198_relaxed.cif,0.0008798018,-0.0402156181602993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlAu_gen_output0_spg_198_198_struct_000036_spg198_relaxed.cif,-0.376589,AlAu_gen_output0_spg_198_198_struct_000036_spg198,7.0,0.0
CrystalFormer-alex20,formula_Al2FeS4_gen_output0_spg_111_111_struct_000007_spg111_relaxed.cif,0.0081072785,-0.0571452013143668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2FeS4_gen_output0_spg_111_111_struct_000007_spg111_relaxed.cif,-1.1780192,Al2FeS4_gen_output0_spg_111_111_struct_000007_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Ac3TcSn6_gen_output0_spg_167_167_struct_000008_spg167_relaxed.cif,0.0016750991,-0.4211673270886483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3TcSn6_gen_output0_spg_167_167_struct_000008_spg167_relaxed.cif,-0.5154653,Ac3TcSn6_gen_output0_spg_167_167_struct_000008_spg167,3.6,1.9595917942265428
CrystalFormer-alex20,formula_AcBMo_gen_output3_spg_129_129_struct_000062_spg129_relaxed.cif,-0.00056094676,-2.1944524580638536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcBMo_gen_output3_spg_129_129_struct_000062_spg129_relaxed.cif,-0.24192566,AcBMo_gen_output3_spg_129_129_struct_000062_spg129,4.0,0.0
CrystalFormer-alex20,formula_Ac5LaSnN_gen_output0_spg_31_31_struct_000067_spg31_relaxed.cif,0.0010407567,-27.447845365378058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac5LaSnN_gen_output0_spg_31_31_struct_000067_spg31_relaxed.cif,0.22781384,Ac5LaSnN_gen_output0_spg_31_31_struct_000067_spg31,1.875,0.9270248108869579
CrystalFormer-alex20,formula_AlHg3Se4_gen_output0_spg_215_215_struct_000007_spg215_relaxed.cif,0.016138064,-0.1676601006994144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlHg3Se4_gen_output0_spg_215_215_struct_000007_spg215_relaxed.cif,-0.51464283,AlHg3Se4_gen_output0_spg_215_215_struct_000007_spg215,2.5,1.5
CrystalFormer-alex20,formula_AcMg7Al5_gen_output1_spg_44_44_struct_000005_spg44_relaxed.cif,-0.00034615397,-1.811439392572885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcMg7Al5_gen_output1_spg_44_44_struct_000005_spg44_relaxed.cif,-0.13091123,AcMg7Al5_gen_output1_spg_44_44_struct_000005_spg44,9.23076923076923,2.153846153846154
CrystalFormer-alex20,formula_Ac2Zn2In15_gen_output13_spg_166_166_struct_000052_spg166_relaxed.cif,0.00036185607,-1.1689819321969648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Zn2In15_gen_output13_spg_166_166_struct_000052_spg166_relaxed.cif,-0.19465497,Ac2Zn2In15_gen_output13_spg_166_166_struct_000052_spg166,7.473684210526316,3.067116270385992
CrystalFormer-alex20,formula_AgHg_gen_output1_spg_166_166_struct_000093_spg166_relaxed.cif,-4.7188252e-05,-0.1137403455135753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgHg_gen_output1_spg_166_166_struct_000093_spg166_relaxed.cif,0.06749022,AgHg_gen_output1_spg_166_166_struct_000093_spg166,12.0,0.0
CrystalFormer-alex20,formula_Ag_gen_output0_spg_180_180_struct_000027_spg180_relaxed.cif,-0.0004102327,-1.356619091411326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag_gen_output0_spg_180_180_struct_000027_spg180_relaxed.cif,0.053479895,Ag_gen_output0_spg_180_180_struct_000027_spg180,5.0,0.0
CrystalFormer-alex20,formula_AsIrSe_gen_output0_spg_198_198_struct_000034_spg198_relaxed.cif,0.99859047,1.2058431020672766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AsIrSe_gen_output0_spg_198_198_struct_000034_spg198_relaxed.cif,-0.64833444,AsIrSe_gen_output0_spg_198_198_struct_000034_spg198,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_AlF2_gen_output0_spg_205_205_struct_000033_spg205_relaxed.cif,1.0030988,-13.451697440138378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlF2_gen_output0_spg_205_205_struct_000033_spg205_relaxed.cif,-2.8391254,AlF2_gen_output0_spg_205_205_struct_000033_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ac3Os2_gen_output0_spg_167_167_struct_000029_spg167_relaxed.cif,-0.0011367574,-0.2942908355833199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3Os2_gen_output0_spg_167_167_struct_000029_spg167_relaxed.cif,-0.031528145,Ac3Os2_gen_output0_spg_167_167_struct_000029_spg167,2.8,1.4696938456699071
CrystalFormer-alex20,formula_Ac2InGe4Rh3_gen_output1_spg_115_115_struct_000018_spg115_relaxed.cif,-8.742511e-05,-0.9070186611572556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2InGe4Rh3_gen_output1_spg_115_115_struct_000018_spg115_relaxed.cif,-0.72644246,Ac2InGe4Rh3_gen_output1_spg_115_115_struct_000018_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ac2PmHo_gen_output0_spg_47_47_struct_000072_spg47_relaxed.cif,-0.0013571307,-0.517709148140805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2PmHo_gen_output0_spg_47_47_struct_000072_spg47_relaxed.cif,0.052817002,Ac2PmHo_gen_output0_spg_47_47_struct_000072_spg47,6.5,2.0615528128088303
CrystalFormer-alex20,formula_AcPmHo_gen_output2_spg_156_156_struct_000043_spg156_relaxed.cif,-0.0013402328,-0.0603671579661881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcPmHo_gen_output2_spg_156_156_struct_000043_spg156_relaxed.cif,0.008886322,AcPmHo_gen_output2_spg_156_156_struct_000043_spg156,8.0,4.242640687119285
CrystalFormer-alex20,formula_Al3Zn2In_gen_output9_spg_2_2_struct_000047_spg2_relaxed.cif,0.00013367087,-0.5966303656667642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3Zn2In_gen_output9_spg_2_2_struct_000047_spg2_relaxed.cif,-0.03204246,Al3Zn2In_gen_output9_spg_2_2_struct_000047_spg2,6.333333333333333,1.7950549357115013
CrystalFormer-alex20,formula_AlAgS2_gen_output0_spg_33_33_struct_000000_spg33_relaxed.cif,1.0013441,-0.0654253222771707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlAgS2_gen_output0_spg_33_33_struct_000000_spg33_relaxed.cif,-1.0610604,AlAgS2_gen_output0_spg_33_33_struct_000000_spg33,3.0,1.0
CrystalFormer-alex20,formula_AlIn2Au_gen_output0_spg_41_41_struct_000007_spg41_relaxed.cif,0.0002822876,-3.1128255534447367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlIn2Au_gen_output0_spg_41_41_struct_000007_spg41_relaxed.cif,-0.100637086,AlIn2Au_gen_output0_spg_41_41_struct_000007_spg41,5.0,3.0
CrystalFormer-alex20,formula_AgAu2_gen_output2_spg_164_164_struct_000089_spg164_relaxed.cif,0.0006624535,-0.6917702665708498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgAu2_gen_output2_spg_164_164_struct_000089_spg164_relaxed.cif,0.027777284,AgAu2_gen_output2_spg_164_164_struct_000089_spg164,8.0,0.0
CrystalFormer-alex20,formula_Al(ZnIn)2_gen_output0_spg_128_128_struct_000026_spg128_relaxed.cif,-0.00026741624,-1.0978760898755469e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(ZnIn)2_gen_output0_spg_128_128_struct_000026_spg128_relaxed.cif,0.006259665,Al(ZnIn)2_gen_output0_spg_128_128_struct_000026_spg128,5.4,2.2449944320643644
CrystalFormer-alex20,formula_AlZnCdGa_gen_output0_spg_8_8_struct_000024_spg8_relaxed.cif,0.00023780018,-0.6627291680964309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZnCdGa_gen_output0_spg_8_8_struct_000024_spg8_relaxed.cif,-0.011275634,AlZnCdGa_gen_output0_spg_8_8_struct_000024_spg8,6.75,1.479019945774904
CrystalFormer-alex20,formula_Ac4Hg2PtRh_gen_output1_spg_10_10_struct_000062_spg10_relaxed.cif,-0.0007310286,-4.78190759047018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4Hg2PtRh_gen_output1_spg_10_10_struct_000062_spg10_relaxed.cif,-0.70696163,Ac4Hg2PtRh_gen_output1_spg_10_10_struct_000062_spg10,4.5,1.5
CrystalFormer-alex20,formula_B4Ir_gen_output0_spg_142_142_struct_000009_spg142_relaxed.cif,0.0017319173,-3.138220214535064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_B4Ir_gen_output0_spg_142_142_struct_000009_spg142_relaxed.cif,0.107379526,B4Ir_gen_output0_spg_142_142_struct_000009_spg142,4.0,2.0
CrystalFormer-alex20,formula_AlAuSe2_gen_output0_spg_154_154_struct_000005_spg154_relaxed.cif,0.0021825954,-0.7772880755672947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlAuSe2_gen_output0_spg_154_154_struct_000005_spg154_relaxed.cif,-0.8510395,AlAuSe2_gen_output0_spg_154_154_struct_000005_spg154,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ac3Pr3Mg_gen_output0_spg_176_176_struct_000054_spg176_relaxed.cif,-0.00018074736,-3.987071877055146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3Pr3Mg_gen_output0_spg_176_176_struct_000054_spg176_relaxed.cif,0.018901989,Ac3Pr3Mg_gen_output0_spg_176_176_struct_000054_spg176,12.0,0.0
CrystalFormer-alex20,formula_B4PtO7_gen_output0_spg_155_155_struct_000091_spg155_relaxed.cif,0.992069,-2.8744288389444126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_B4PtO7_gen_output0_spg_155_155_struct_000091_spg155_relaxed.cif,-2.4416316,B4PtO7_gen_output0_spg_155_155_struct_000091_spg155,2.8333333333333335,1.2133516482134197
CrystalFormer-alex20,formula_Ac(PrS2)3_gen_output1_spg_36_36_struct_000062_spg36_relaxed.cif,0.9997283,-1.4513788440128863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac(PrS2)3_gen_output1_spg_36_36_struct_000062_spg36_relaxed.cif,-2.3833728,Ac(PrS2)3_gen_output1_spg_36_36_struct_000062_spg36,4.8,1.0770329614269007
CrystalFormer-alex20,formula_AlBi2HO4_gen_output0_spg_7_7_struct_000071_spg7_relaxed.cif,1.0000015,-1.068316798079611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlBi2HO4_gen_output0_spg_7_7_struct_000071_spg7_relaxed.cif,-1.6828426,AlBi2HO4_gen_output0_spg_7_7_struct_000071_spg7,2.0,1.118033988749895
CrystalFormer-alex20,formula_AlZn2In2Ga_gen_output2_spg_156_156_struct_000091_spg156_relaxed.cif,-0.0005960278,-0.588111735986886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn2In2Ga_gen_output2_spg_156_156_struct_000091_spg156_relaxed.cif,-0.033932358,AlZn2In2Ga_gen_output2_spg_156_156_struct_000091_spg156,5.166666666666667,1.5723301886761007
CrystalFormer-alex20,formula_Ac7(FePb)2_gen_output1_spg_44_44_struct_000044_spg44_relaxed.cif,0.00039745122,-1.003852593731621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac7(FePb)2_gen_output1_spg_44_44_struct_000044_spg44_relaxed.cif,-0.12586151,Ac7(FePb)2_gen_output1_spg_44_44_struct_000044_spg44,3.8181818181818183,2.2890324203662127
CrystalFormer-alex20,formula_Ac6Rh3S_gen_output0_spg_146_146_struct_000168_spg146_relaxed.cif,-0.0006086454,-7.224322368977499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac6Rh3S_gen_output0_spg_146_146_struct_000168_spg146_relaxed.cif,-0.932583,Ac6Rh3S_gen_output0_spg_146_146_struct_000168_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Al2ZnTe4_gen_output0_spg_111_111_struct_000000_spg111_relaxed.cif,0.999017,-3.55686702802549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2ZnTe4_gen_output0_spg_111_111_struct_000000_spg111_relaxed.cif,-0.52831763,Al2ZnTe4_gen_output0_spg_111_111_struct_000000_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_AcPrMg17_gen_output4_spg_160_160_struct_000000_spg160_relaxed.cif,0.00029630214,-1.881190140464214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcPrMg17_gen_output4_spg_160_160_struct_000000_spg160_relaxed.cif,-0.018973604,AcPrMg17_gen_output4_spg_160_160_struct_000000_spg160,8.894736842105264,2.35963281804841
CrystalFormer-alex20,formula_AcTiSb3_gen_output0_spg_57_57_struct_000009_spg57_relaxed.cif,-0.0005431548,-1.6619107692477528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcTiSb3_gen_output0_spg_57_57_struct_000009_spg57_relaxed.cif,-0.8217088,AcTiSb3_gen_output0_spg_57_57_struct_000009_spg57,5.4,2.33238075793812
CrystalFormer-alex20,formula_AlF3_gen_output0_spg_66_66_struct_000010_spg66_relaxed.cif,1.0020471,-10.500398974579037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlF3_gen_output0_spg_66_66_struct_000010_spg66_relaxed.cif,-3.4125526,AlF3_gen_output0_spg_66_66_struct_000010_spg66,4.0,2.449489742783178
CrystalFormer-alex20,formula_Ac2Pm(HoBi2)3_gen_output8_spg_12_12_struct_000017_spg12_relaxed.cif,-0.0020298585,-8.515191729749672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Pm(HoBi2)3_gen_output8_spg_12_12_struct_000017_spg12_relaxed.cif,-0.87791693,Ac2Pm(HoBi2)3_gen_output8_spg_12_12_struct_000017_spg12,6.0,0.0
CrystalFormer-alex20,formula_AlInTe8_gen_output2_spg_5_5_struct_000063_spg5_relaxed.cif,0.9991044,-0.2149643566476682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInTe8_gen_output2_spg_5_5_struct_000063_spg5_relaxed.cif,-0.31352937,AlInTe8_gen_output2_spg_5_5_struct_000063_spg5,2.2,0.6
CrystalFormer-alex20,formula_AlZn(PtAu2)2_gen_output9_spg_2_2_struct_000054_spg2_relaxed.cif,0.0010784492,-1.0428993703432725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn(PtAu2)2_gen_output9_spg_2_2_struct_000054_spg2_relaxed.cif,-0.3459628,AlZn(PtAu2)2_gen_output9_spg_2_2_struct_000054_spg2,6.0,2.5495097567963922
CrystalFormer-alex20,formula_Al(InPt)2_gen_output0_spg_71_71_struct_000082_spg71_relaxed.cif,5.331263e-05,-0.0750089417563741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(InPt)2_gen_output0_spg_71_71_struct_000082_spg71_relaxed.cif,-0.6229334,Al(InPt)2_gen_output0_spg_71_71_struct_000082_spg71,4.0,1.7888543819998317
CrystalFormer-alex20,formula_AcPbO3_gen_output0_spg_14_14_struct_000187_spg14_relaxed.cif,0.8779416,-11.41549670676326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcPbO3_gen_output0_spg_14_14_struct_000187_spg14_relaxed.cif,-2.6117227,AcPbO3_gen_output0_spg_14_14_struct_000187_spg14,2.8,1.3266499161421599
CrystalFormer-alex20,formula_Al2Zn_gen_output0_spg_227_227_struct_000063_spg227_relaxed.cif,0.00068374723,-3.448143894483376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2Zn_gen_output0_spg_227_227_struct_000063_spg227_relaxed.cif,0.16884562,Al2Zn_gen_output0_spg_227_227_struct_000063_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_AcLaTbTh_gen_output0_spg_119_119_struct_000092_spg119_relaxed.cif,-0.00018819794,4.690648367790032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLaTbTh_gen_output0_spg_119_119_struct_000092_spg119_relaxed.cif,0.05256465,AcLaTbTh_gen_output0_spg_119_119_struct_000092_spg119,12.0,0.0
CrystalFormer-alex20,formula_AcAl(InAg)2_gen_output0_spg_58_58_struct_000056_spg58_relaxed.cif,-0.0006646812,-9.178389356574281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcAl(InAg)2_gen_output0_spg_58_58_struct_000056_spg58_relaxed.cif,-0.30470282,AcAl(InAg)2_gen_output0_spg_58_58_struct_000056_spg58,7.333333333333333,2.211083193570267
CrystalFormer-alex20,formula_AcV2GaO6_gen_output6_spg_1_1_struct_000029_spg1_relaxed.cif,1.0000498,-0.7392936775608479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcV2GaO6_gen_output6_spg_1_1_struct_000029_spg1_relaxed.cif,-2.6581695,AcV2GaO6_gen_output6_spg_1_1_struct_000029_spg1,2.9,1.044030650891055
CrystalFormer-alex20,formula_Ac3Tb_gen_output4_spg_221_221_struct_000007_spg221_relaxed.cif,-0.0006493032,8.185768974340442e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3Tb_gen_output4_spg_221_221_struct_000007_spg221_relaxed.cif,0.027507499,Ac3Tb_gen_output4_spg_221_221_struct_000007_spg221,12.0,0.0
CrystalFormer-alex20,formula_AcPm(SmTl)2_gen_output0_spg_26_26_struct_000010_spg26_relaxed.cif,-0.0004852563,-4.289818553186022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcPm(SmTl)2_gen_output0_spg_26_26_struct_000010_spg26_relaxed.cif,-0.29429913,AcPm(SmTl)2_gen_output0_spg_26_26_struct_000010_spg26,6.666666666666667,2.2852182001336816
CrystalFormer-alex20,formula_Ac6TcPt2_gen_output8_spg_14_14_struct_000013_spg14_relaxed.cif,-0.0001325272,-5.4196587359514164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac6TcPt2_gen_output8_spg_14_14_struct_000013_spg14_relaxed.cif,-0.5487129,Ac6TcPt2_gen_output8_spg_14_14_struct_000013_spg14,3.5555555555555554,1.7708197167232473
CrystalFormer-alex20,formula_AlInBi_gen_output0_spg_109_109_struct_000141_spg109_relaxed.cif,0.0013037771,-1.0196940687333589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInBi_gen_output0_spg_109_109_struct_000141_spg109_relaxed.cif,-0.055161506,AlInBi_gen_output0_spg_109_109_struct_000141_spg109,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Ac2LaTe5Au_gen_output0_spg_36_36_struct_000036_spg36_relaxed.cif,0.2064729,-4.2469413399897255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2LaTe5Au_gen_output0_spg_36_36_struct_000036_spg36_relaxed.cif,-1.6427594,Ac2LaTe5Au_gen_output0_spg_36_36_struct_000036_spg36,4.555555555555555,2.629368792488718
CrystalFormer-alex20,formula_AcZnAu_gen_output0_spg_187_187_struct_000146_spg187_relaxed.cif,-0.0002516769,-5.491297612661424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcZnAu_gen_output0_spg_187_187_struct_000146_spg187_relaxed.cif,-0.6349633,AcZnAu_gen_output0_spg_187_187_struct_000146_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_AlInN_gen_output0_spg_131_131_struct_000050_spg131_relaxed.cif,0.00072045624,-10.278028495139909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInN_gen_output0_spg_131_131_struct_000050_spg131_relaxed.cif,-0.27436137,AlInN_gen_output0_spg_131_131_struct_000050_spg131,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_AlZn(InTe2)2_gen_output0_spg_121_121_struct_000221_spg121_relaxed.cif,0.9979378,-0.439989570690918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn(InTe2)2_gen_output0_spg_121_121_struct_000221_spg121_relaxed.cif,-0.41909182,AlZn(InTe2)2_gen_output0_spg_121_121_struct_000221_spg121,3.0,1.0
CrystalFormer-alex20,formula_AuI2_gen_output0_spg_205_205_struct_000050_spg205_relaxed.cif,-0.001227349,-4.993069209010242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AuI2_gen_output0_spg_205_205_struct_000050_spg205_relaxed.cif,1.2798706,AuI2_gen_output0_spg_205_205_struct_000050_spg205,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Ac2PmYHo2_gen_output1_spg_11_11_struct_000053_spg11_relaxed.cif,-0.001094643,-7.259512069889454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2PmYHo2_gen_output1_spg_11_11_struct_000053_spg11_relaxed.cif,0.022739872,Ac2PmYHo2_gen_output1_spg_11_11_struct_000053_spg11,12.0,0.0
CrystalFormer-alex20,formula_AcIn4Ru_gen_output0_spg_51_51_struct_000037_spg51_relaxed.cif,0.0022275783,-1.1474797253692168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcIn4Ru_gen_output0_spg_51_51_struct_000037_spg51_relaxed.cif,-0.28966585,AcIn4Ru_gen_output0_spg_51_51_struct_000037_spg51,4.833333333333333,1.950783318453271
CrystalFormer-alex20,formula_AcScAlPb2_gen_output0_spg_119_119_struct_000262_spg119_relaxed.cif,-1.9744039e-07,-1.0819258899347914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcScAlPb2_gen_output0_spg_119_119_struct_000262_spg119_relaxed.cif,-0.49537185,AcScAlPb2_gen_output0_spg_119_119_struct_000262_spg119,6.4,1.9595917942265426
CrystalFormer-alex20,formula_Al2InPt2_gen_output0_spg_11_11_struct_000166_spg11_relaxed.cif,-0.00022460893,-5.6492038888200826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2InPt2_gen_output0_spg_11_11_struct_000166_spg11_relaxed.cif,-0.754794,Al2InPt2_gen_output0_spg_11_11_struct_000166_spg11,5.4,1.0198039027185568
CrystalFormer-alex20,formula_Ac5Tl2Tc_gen_output0_spg_55_55_struct_000026_spg55_relaxed.cif,-0.00062095746,-0.8982205921687147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac5Tl2Tc_gen_output0_spg_55_55_struct_000026_spg55_relaxed.cif,-0.16779618,Ac5Tl2Tc_gen_output0_spg_55_55_struct_000026_spg55,4.0,2.7838821814150108
CrystalFormer-alex20,formula_Ac4LaN4_gen_output1_spg_87_87_struct_000027_spg87_relaxed.cif,-0.00051710755,-1.5337525128728858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4LaN4_gen_output1_spg_87_87_struct_000027_spg87_relaxed.cif,-1.1578088,Ac4LaN4_gen_output1_spg_87_87_struct_000027_spg87,4.444444444444445,0.49690399499995325
CrystalFormer-alex20,formula_AcMg2In_gen_output0_spg_51_51_struct_000050_spg51_relaxed.cif,-0.00064677,-1.1640980274772894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcMg2In_gen_output0_spg_51_51_struct_000050_spg51_relaxed.cif,-0.2556825,AcMg2In_gen_output0_spg_51_51_struct_000050_spg51,5.75,1.479019945774904
CrystalFormer-alex20,formula_Al2Co3Ru2_gen_output0_spg_35_35_struct_000015_spg35_relaxed.cif,-0.0008924566,-1.70372735410002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2Co3Ru2_gen_output0_spg_35_35_struct_000015_spg35_relaxed.cif,-0.33412826,Al2Co3Ru2_gen_output0_spg_35_35_struct_000015_spg35,7.428571428571429,1.1780301787479033
CrystalFormer-alex20,formula_Ac4OsPb2_gen_output14_spg_139_139_struct_000058_spg139_relaxed.cif,-0.00044223666,-0.7984248652634522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4OsPb2_gen_output14_spg_139_139_struct_000058_spg139_relaxed.cif,-0.40855312,Ac4OsPb2_gen_output14_spg_139_139_struct_000058_spg139,2.857142857142857,1.6413036132965795
CrystalFormer-alex20,formula_AlRh2W_gen_output10_spg_139_139_struct_000083_spg139_relaxed.cif,-0.0015746355,-2.091269180358196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlRh2W_gen_output10_spg_139_139_struct_000083_spg139_relaxed.cif,-0.5616058,AlRh2W_gen_output10_spg_139_139_struct_000083_spg139,12.0,0.0
CrystalFormer-alex20,formula_Al3ZnIn2_gen_output0_spg_41_41_struct_000008_spg41_relaxed.cif,0.00036951527,-0.4018431394166014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3ZnIn2_gen_output0_spg_41_41_struct_000008_spg41_relaxed.cif,-0.014587328,Al3ZnIn2_gen_output0_spg_41_41_struct_000008_spg41,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Ac2Mg3Pb4_gen_output0_spg_64_64_struct_000030_spg64_relaxed.cif,-0.0008446686,-1.0703514202239248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Mg3Pb4_gen_output0_spg_64_64_struct_000030_spg64_relaxed.cif,-0.33927208,Ac2Mg3Pb4_gen_output0_spg_64_64_struct_000030_spg64,5.333333333333333,2.1081851067789197
CrystalFormer-alex20,formula_AcZnCd_gen_output0_spg_72_72_struct_000060_spg72_relaxed.cif,-1.4550984e-05,-1.1685463024952645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcZnCd_gen_output0_spg_72_72_struct_000060_spg72_relaxed.cif,-0.30452028,AcZnCd_gen_output0_spg_72_72_struct_000060_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Ac2SiGe2Pt_gen_output0_spg_69_69_struct_000034_spg69_relaxed.cif,0.0008402392,-1.2188034670383757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2SiGe2Pt_gen_output0_spg_69_69_struct_000034_spg69_relaxed.cif,-0.86316526,Ac2SiGe2Pt_gen_output0_spg_69_69_struct_000034_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_Al2CdTe4_gen_output1_spg_121_121_struct_000033_spg121_relaxed.cif,0.99890757,-0.083290809075688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2CdTe4_gen_output1_spg_121_121_struct_000033_spg121_relaxed.cif,-0.48789278,Al2CdTe4_gen_output1_spg_121_121_struct_000033_spg121,3.4285714285714284,0.49487165930539356
CrystalFormer-alex20,formula_B2O3_gen_output0_spg_213_213_struct_000004_spg213_relaxed.cif,0.9986696,-1.3560658381409314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_B2O3_gen_output0_spg_213_213_struct_000004_spg213_relaxed.cif,-1.5240769,B2O3_gen_output0_spg_213_213_struct_000004_spg213,2.8,0.9797958971132713
CrystalFormer-alex20,formula_AlPt2_gen_output0_spg_60_60_struct_000008_spg60_relaxed.cif,-0.00017359108,-1.4009809264540038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlPt2_gen_output0_spg_60_60_struct_000008_spg60_relaxed.cif,-0.8175312,AlPt2_gen_output0_spg_60_60_struct_000008_spg60,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_AlInHgF5_gen_output1_spg_9_9_struct_000036_spg9_relaxed.cif,1.002725,-1.3217225020594598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInHgF5_gen_output1_spg_9_9_struct_000036_spg9_relaxed.cif,-2.7957892,AlInHgF5_gen_output1_spg_9_9_struct_000036_spg9,1.375,0.9921567416492215
CrystalFormer-alex20,formula_AlZn2Cd_gen_output0_spg_47_47_struct_000092_spg47_relaxed.cif,-0.00046723336,-0.1288759113070169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn2Cd_gen_output0_spg_47_47_struct_000092_spg47_relaxed.cif,0.021353438,AlZn2Cd_gen_output0_spg_47_47_struct_000092_spg47,12.0,0.0
CrystalFormer-alex20,formula_Ac2HoGa3Ir4_gen_output1_spg_115_115_struct_000010_spg115_relaxed.cif,-0.0005999282,-0.0041722522166531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2HoGa3Ir4_gen_output1_spg_115_115_struct_000010_spg115_relaxed.cif,-0.7600758,Ac2HoGa3Ir4_gen_output1_spg_115_115_struct_000010_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_Ac12Co6Pb_gen_output0_spg_204_204_struct_000026_spg204_relaxed.cif,0.00037232414,6.398943952079954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac12Co6Pb_gen_output0_spg_204_204_struct_000026_spg204_relaxed.cif,-0.0809837,Ac12Co6Pb_gen_output0_spg_204_204_struct_000026_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_Ac6Tl3Pd_gen_output1_spg_14_14_struct_000063_spg14_relaxed.cif,-0.0006674081,-0.404279586048852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac6Tl3Pd_gen_output1_spg_14_14_struct_000063_spg14_relaxed.cif,-0.415315,Ac6Tl3Pd_gen_output1_spg_14_14_struct_000063_spg14,3.6,2.2
CrystalFormer-alex20,formula_Ac2Mg5Hg3_gen_output0_spg_115_115_struct_000294_spg115_relaxed.cif,-0.001131922,-0.3499552393166944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Mg5Hg3_gen_output0_spg_115_115_struct_000294_spg115_relaxed.cif,-0.26796347,Ac2Mg5Hg3_gen_output0_spg_115_115_struct_000294_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_Ac3PmHo3_gen_output0_spg_176_176_struct_000116_spg176_relaxed.cif,-0.0011922643,2.4449224157077613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3PmHo3_gen_output0_spg_176_176_struct_000116_spg176_relaxed.cif,0.021527067,Ac3PmHo3_gen_output0_spg_176_176_struct_000116_spg176,12.0,0.0
CrystalFormer-alex20,formula_AgBi2_gen_output0_spg_58_58_struct_000059_spg58_relaxed.cif,0.0010487735,-5.1101665135680006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgBi2_gen_output0_spg_58_58_struct_000059_spg58_relaxed.cif,0.014369771,AgBi2_gen_output0_spg_58_58_struct_000059_spg58,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Al(CdIn2)2_gen_output0_spg_51_51_struct_000080_spg51_relaxed.cif,-0.002305735,-0.8346375435112298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(CdIn2)2_gen_output0_spg_51_51_struct_000080_spg51_relaxed.cif,-0.0011557341,Al(CdIn2)2_gen_output0_spg_51_51_struct_000080_spg51,3.7142857142857144,0.6998542122237652
CrystalFormer-alex20,formula_Al(CuSe2)2_gen_output0_spg_111_111_struct_000006_spg111_relaxed.cif,-0.0022885837,-0.5233600570489817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(CuSe2)2_gen_output0_spg_111_111_struct_000006_spg111_relaxed.cif,-0.31784245,Al(CuSe2)2_gen_output0_spg_111_111_struct_000006_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_AlCd(InTe2)2_gen_output0_spg_111_111_struct_000026_spg111_relaxed.cif,0.9989022,-0.4104658277213541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCd(InTe2)2_gen_output0_spg_111_111_struct_000026_spg111_relaxed.cif,-0.3913933,AlCd(InTe2)2_gen_output0_spg_111_111_struct_000026_spg111,3.0,1.0
CrystalFormer-alex20,formula_AgBiCl4_gen_output0_spg_88_88_struct_000061_spg88_relaxed.cif,1.0012007,-1.010764578378134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgBiCl4_gen_output0_spg_88_88_struct_000061_spg88_relaxed.cif,-1.1249185,AgBiCl4_gen_output0_spg_88_88_struct_000061_spg88,3.3333333333333335,2.2110831935702664
CrystalFormer-alex20,formula_B3N4_gen_output0_spg_180_180_struct_000079_spg180_relaxed.cif,0.99975896,-12.023260264454562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_B3N4_gen_output0_spg_180_180_struct_000079_spg180_relaxed.cif,-0.8659748,B3N4_gen_output0_spg_180_180_struct_000079_spg180,2.2857142857142856,0.6998542122237651
CrystalFormer-alex20,formula_AlZn2InAu_gen_output0_spg_108_108_struct_000007_spg108_relaxed.cif,-0.00053261966,-0.9832829803346428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn2InAu_gen_output0_spg_108_108_struct_000007_spg108_relaxed.cif,-0.15663423,AlZn2InAu_gen_output0_spg_108_108_struct_000007_spg108,5.6,0.7999999999999999
CrystalFormer-alex20,formula_Ac2ZnTc_gen_output1_spg_38_38_struct_000079_spg38_relaxed.cif,-0.00027730316,-0.0768406321260426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2ZnTc_gen_output1_spg_38_38_struct_000079_spg38_relaxed.cif,-0.008748844,Ac2ZnTc_gen_output1_spg_38_38_struct_000079_spg38,4.0,2.1213203435596424
CrystalFormer-alex20,formula_AlBIr_gen_output0_spg_29_29_struct_000007_spg29_relaxed.cif,0.0004377514,-1.799194184915888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlBIr_gen_output0_spg_29_29_struct_000007_spg29_relaxed.cif,-0.62758964,AlBIr_gen_output0_spg_29_29_struct_000007_spg29,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ac2Si3Ni5_gen_output0_spg_72_72_struct_000015_spg72_relaxed.cif,0.00039149076,-3.764770125062415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Si3Ni5_gen_output0_spg_72_72_struct_000015_spg72_relaxed.cif,-0.6050037,Ac2Si3Ni5_gen_output0_spg_72_72_struct_000015_spg72,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ac3Tb3MgSe8_gen_output6_spg_166_166_struct_000012_spg166_relaxed.cif,1.0001271,-1.08084170251406e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3Tb3MgSe8_gen_output6_spg_166_166_struct_000012_spg166_relaxed.cif,-2.146067,Ac3Tb3MgSe8_gen_output6_spg_166_166_struct_000012_spg166,4.8,1.4696938456699067
CrystalFormer-alex20,formula_AcLaSi2_gen_output12_spg_63_63_struct_000034_spg63_relaxed.cif,0.00084678084,-2.6279671253523256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLaSi2_gen_output12_spg_63_63_struct_000034_spg63_relaxed.cif,-0.63466275,AcLaSi2_gen_output12_spg_63_63_struct_000034_spg63,5.5,2.29128784747792
CrystalFormer-alex20,formula_Al7Au3_gen_output0_spg_186_186_struct_000107_spg186_relaxed.cif,0.0010147206,-9.024134489145849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al7Au3_gen_output0_spg_186_186_struct_000107_spg186_relaxed.cif,-0.3443172,Al7Au3_gen_output0_spg_186_186_struct_000107_spg186,6.3,2.238302928559939
CrystalFormer-alex20,formula_Al2Zn3In_gen_output0_spg_3_3_struct_000004_spg3_relaxed.cif,0.00042454526,-1.1401693740053238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2Zn3In_gen_output0_spg_3_3_struct_000004_spg3_relaxed.cif,-0.04007198,Al2Zn3In_gen_output0_spg_3_3_struct_000004_spg3,6.5,2.140872096444188
CrystalFormer-alex20,formula_AlRh3_gen_output2_spg_221_221_struct_000034_spg221_relaxed.cif,-4.5042485e-05,-1.122335494826393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlRh3_gen_output2_spg_221_221_struct_000034_spg221_relaxed.cif,-0.54283005,AlRh3_gen_output2_spg_221_221_struct_000034_spg221,12.0,0.0
CrystalFormer-alex20,formula_Ac2SmCd3In4_gen_output0_spg_115_115_struct_000074_spg115_relaxed.cif,-0.0002034232,-0.0967284661102626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2SmCd3In4_gen_output0_spg_115_115_struct_000074_spg115_relaxed.cif,-0.39451385,Ac2SmCd3In4_gen_output0_spg_115_115_struct_000074_spg115,6.0,3.7416573867739413
CrystalFormer-alex20,formula_AlGaO6F_gen_output1_spg_4_4_struct_000088_spg4_relaxed.cif,1.0000938,-0.2859735565701784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlGaO6F_gen_output1_spg_4_4_struct_000088_spg4_relaxed.cif,-1.6730589,AlGaO6F_gen_output1_spg_4_4_struct_000088_spg4,1.5555555555555556,0.6849348892187752
CrystalFormer-alex20,formula_AlZn2In3_gen_output0_spg_167_167_struct_000169_spg167_relaxed.cif,-8.381903e-06,-1.214853752772051e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn2In3_gen_output0_spg_167_167_struct_000169_spg167_relaxed.cif,-0.057736084,AlZn2In3_gen_output0_spg_167_167_struct_000169_spg167,4.0,2.0
CrystalFormer-alex20,formula_AcThHS3Cl_gen_output0_spg_46_46_struct_000083_spg46_relaxed.cif,0.9997678,-5.419932801562847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcThHS3Cl_gen_output0_spg_46_46_struct_000083_spg46_relaxed.cif,-2.0859494,AcThHS3Cl_gen_output0_spg_46_46_struct_000083_spg46,2.142857142857143,0.8329931278350429
CrystalFormer-alex20,formula_Ac6Ho2Zn_gen_output3_spg_189_189_struct_000070_spg189_relaxed.cif,-0.0006768778,-0.3908060621590136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac6Ho2Zn_gen_output3_spg_189_189_struct_000070_spg189_relaxed.cif,-0.01667209,Ac6Ho2Zn_gen_output3_spg_189_189_struct_000070_spg189,8.11111111111111,4.771313456351975
CrystalFormer-alex20,formula_AcEr(InSe2)2_gen_output0_spg_10_10_struct_000042_spg10_relaxed.cif,0.998865,-0.5211607899080015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcEr(InSe2)2_gen_output0_spg_10_10_struct_000042_spg10_relaxed.cif,-1.5653788,AcEr(InSe2)2_gen_output0_spg_10_10_struct_000042_spg10,4.5,1.5
CrystalFormer-alex20,formula_Ac2CuAs4Ir3_gen_output1_spg_115_115_struct_000033_spg115_relaxed.cif,-0.00023259223,-1.8729912032595035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2CuAs4Ir3_gen_output1_spg_115_115_struct_000033_spg115_relaxed.cif,-0.78526723,Ac2CuAs4Ir3_gen_output1_spg_115_115_struct_000033_spg115,7.0,5.019960159204453
CrystalFormer-alex20,formula_Ac3PbO6_gen_output0_spg_148_148_struct_000109_spg148_relaxed.cif,1.0021523,-1.7558873727081157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3PbO6_gen_output0_spg_148_148_struct_000109_spg148_relaxed.cif,-3.148002,Ac3PbO6_gen_output0_spg_148_148_struct_000109_spg148,3.9,2.071231517720798
CrystalFormer-alex20,formula_AcCo(NiH4)2_gen_output3_spg_148_148_struct_000049_spg148_relaxed.cif,0.00013598427,-8.429684729752982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcCo(NiH4)2_gen_output3_spg_148_148_struct_000049_spg148_relaxed.cif,-0.36980408,AcCo(NiH4)2_gen_output3_spg_148_148_struct_000049_spg148,3.3333333333333335,2.9533408577782247
CrystalFormer-alex20,formula_AlZn3Rh_gen_output2_spg_186_186_struct_000022_spg186_relaxed.cif,-0.0014914945,-0.9813487466387788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn3Rh_gen_output2_spg_186_186_struct_000022_spg186_relaxed.cif,-0.40441257,AlZn3Rh_gen_output2_spg_186_186_struct_000022_spg186,7.6,2.939387691339814
CrystalFormer-alex20,formula_Al6Zn2Ga_gen_output5_spg_189_189_struct_000057_spg189_relaxed.cif,0.0014186725,-6.324145973329519e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al6Zn2Ga_gen_output5_spg_189_189_struct_000057_spg189_relaxed.cif,-0.021233559,Al6Zn2Ga_gen_output5_spg_189_189_struct_000057_spg189,10.666666666666666,2.0548046676563256
CrystalFormer-alex20,formula_AlCd3In_gen_output0_spg_66_66_struct_000024_spg66_relaxed.cif,-0.0017631538,-1.1309116124293015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCd3In_gen_output0_spg_66_66_struct_000024_spg66_relaxed.cif,-0.01744984,AlCd3In_gen_output0_spg_66_66_struct_000024_spg66,2.4,0.8
CrystalFormer-alex20,formula_Ac5AlIn4_gen_output1_spg_123_123_struct_000004_spg123_relaxed.cif,-0.00038312748,2.5243245082609623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac5AlIn4_gen_output1_spg_123_123_struct_000004_spg123_relaxed.cif,-0.4223865,Ac5AlIn4_gen_output1_spg_123_123_struct_000004_spg123,8.0,0.0
CrystalFormer-alex20,formula_Ag(ICl3)2_gen_output0_spg_13_13_struct_000181_spg13_relaxed.cif,0.00045749173,-2.8199229168085016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag(ICl3)2_gen_output0_spg_13_13_struct_000181_spg13_relaxed.cif,-0.5946654,Ag(ICl3)2_gen_output0_spg_13_13_struct_000181_spg13,1.5555555555555556,0.9558139185602919
CrystalFormer-alex20,formula_Ac2HoZnBr6_gen_output0_spg_59_59_struct_000028_spg59_relaxed.cif,0.99775445,-1.7856162858721791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2HoZnBr6_gen_output0_spg_59_59_struct_000028_spg59_relaxed.cif,-1.58037,Ac2HoZnBr6_gen_output0_spg_59_59_struct_000028_spg59,2.8,1.8867962264113207
CrystalFormer-alex20,formula_Ac8HgPb5_gen_output1_spg_82_82_struct_000019_spg82_relaxed.cif,-0.0007353313,-6.735455944211869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac8HgPb5_gen_output1_spg_82_82_struct_000019_spg82_relaxed.cif,-0.55864704,Ac8HgPb5_gen_output1_spg_82_82_struct_000019_spg82,6.285714285714286,1.3850513878332367
CrystalFormer-alex20,formula_AlZn2In_gen_output0_spg_46_46_struct_000032_spg46_relaxed.cif,-0.00047523156,-0.927991766314132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn2In_gen_output0_spg_46_46_struct_000032_spg46_relaxed.cif,-0.018134639,AlZn2In_gen_output0_spg_46_46_struct_000032_spg46,5.5,1.118033988749895
CrystalFormer-alex20,formula_Ac2Cd5Ag3_gen_output0_spg_72_72_struct_000012_spg72_relaxed.cif,-0.0014408082,-0.0018002065888123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Cd5Ag3_gen_output0_spg_72_72_struct_000012_spg72_relaxed.cif,-0.29141134,Ac2Cd5Ag3_gen_output0_spg_72_72_struct_000012_spg72,6.0,2.04939015319192
CrystalFormer-alex20,formula_AcY2ThRh4_gen_output0_spg_42_42_struct_000009_spg42_relaxed.cif,-0.0011734366,-0.7163037792652052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcY2ThRh4_gen_output0_spg_42_42_struct_000009_spg42_relaxed.cif,-0.82755196,AcY2ThRh4_gen_output0_spg_42_42_struct_000009_spg42,5.75,0.4330127018922193
CrystalFormer-alex20,formula_AlCd2GaS4_gen_output0_spg_82_82_struct_000048_spg82_relaxed.cif,0.99889374,-0.7628373853654887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCd2GaS4_gen_output0_spg_82_82_struct_000048_spg82_relaxed.cif,-0.97842777,AlCd2GaS4_gen_output0_spg_82_82_struct_000048_spg82,2.5,1.5
CrystalFormer-alex20,formula_Al4Tc_gen_output1_spg_136_136_struct_000090_spg136_relaxed.cif,3.475696e-05,-4.152086815743335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al4Tc_gen_output1_spg_136_136_struct_000090_spg136_relaxed.cif,-0.08851132,Al4Tc_gen_output1_spg_136_136_struct_000090_spg136,7.0,1.8973665961010275
CrystalFormer-alex20,formula_AlZn(InGa)2_gen_output0_spg_43_43_struct_000051_spg43_relaxed.cif,2.7090311e-05,-0.5303638677551021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn(InGa)2_gen_output0_spg_43_43_struct_000051_spg43_relaxed.cif,-0.025290295,AlZn(InGa)2_gen_output0_spg_43_43_struct_000051_spg43,4.666666666666667,1.7950549357115013
CrystalFormer-alex20,formula_Al2CdGa_gen_output9_spg_139_139_struct_000084_spg139_relaxed.cif,-0.0003581047,-0.2168501726737962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2CdGa_gen_output9_spg_139_139_struct_000084_spg139_relaxed.cif,0.017108977,Al2CdGa_gen_output9_spg_139_139_struct_000084_spg139,12.0,0.0
CrystalFormer-alex20,formula_AlSe2_gen_output0_spg_205_205_struct_000009_spg205_relaxed.cif,0.8272368,-1.6235374955924709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlSe2_gen_output0_spg_205_205_struct_000009_spg205_relaxed.cif,-0.56781685,AlSe2_gen_output0_spg_205_205_struct_000009_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ac4PmAs5_gen_output0_spg_87_87_struct_000018_spg87_relaxed.cif,-0.000505615,-1.5440853327957292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4PmAs5_gen_output0_spg_87_87_struct_000018_spg87_relaxed.cif,-1.4442614,Ac4PmAs5_gen_output0_spg_87_87_struct_000018_spg87,6.0,0.0
CrystalFormer-alex20,formula_AcTm3Hg2_gen_output0_spg_26_26_struct_000033_spg26_relaxed.cif,-0.00090794265,-0.0313216612964934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcTm3Hg2_gen_output0_spg_26_26_struct_000033_spg26_relaxed.cif,-0.34707028,AcTm3Hg2_gen_output0_spg_26_26_struct_000033_spg26,3.8333333333333335,0.6871842709362768
CrystalFormer-alex20,formula_Ac3PbO_gen_output9_spg_221_221_struct_000056_spg221_relaxed.cif,-0.0011418834,-4.134432498341668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3PbO_gen_output9_spg_221_221_struct_000056_spg221_relaxed.cif,-1.5022192,Ac3PbO_gen_output9_spg_221_221_struct_000056_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Ac8Co_gen_output0_spg_122_122_struct_000096_spg122_relaxed.cif,0.00050476193,-8.60062296499759e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac8Co_gen_output0_spg_122_122_struct_000096_spg122_relaxed.cif,-0.07438907,Ac8Co_gen_output0_spg_122_122_struct_000096_spg122,4.888888888888889,3.784308081316977
CrystalFormer-alex20,formula_Al(ZnIn2)6_gen_output0_spg_148_148_struct_000041_spg148_relaxed.cif,-0.0011860654,-1.1255907151520217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(ZnIn2)6_gen_output0_spg_148_148_struct_000041_spg148_relaxed.cif,-0.006892085,Al(ZnIn2)6_gen_output0_spg_148_148_struct_000041_spg148,4.7368421052631575,2.5719561521832874
CrystalFormer-alex20,formula_AlMo6W_gen_output0_spg_200_200_struct_000095_spg200_relaxed.cif,0.0007902123,-1.009719812540821e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlMo6W_gen_output0_spg_200_200_struct_000095_spg200_relaxed.cif,-0.060371324,AlMo6W_gen_output0_spg_200_200_struct_000095_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Ac3Al3In2_gen_output7_spg_63_63_struct_000016_spg63_relaxed.cif,-6.9539994e-05,-1.452830576003995e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3Al3In2_gen_output7_spg_63_63_struct_000016_spg63_relaxed.cif,-0.39818454,Ac3Al3In2_gen_output7_spg_63_63_struct_000016_spg63,5.375,3.3517719194479807
CrystalFormer-alex20,formula_AcMgPt4_gen_output0_spg_216_216_struct_000053_spg216_relaxed.cif,0.00018912554,-1.709063582519457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcMgPt4_gen_output0_spg_216_216_struct_000053_spg216_relaxed.cif,-0.8478483,AcMgPt4_gen_output0_spg_216_216_struct_000053_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_AsI4_gen_output0_spg_215_215_struct_000043_spg215_relaxed.cif,0.99732625,-0.3531904993495502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AsI4_gen_output0_spg_215_215_struct_000043_spg215_relaxed.cif,-0.3650369,AsI4_gen_output0_spg_215_215_struct_000043_spg215,1.6,1.2000000000000002
CrystalFormer-alex20,formula_Ac(CuGe)2_gen_output0_spg_129_129_struct_000005_spg129_relaxed.cif,0.00042360276,-1.1096253783793004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac(CuGe)2_gen_output0_spg_129_129_struct_000005_spg129_relaxed.cif,-0.49443057,Ac(CuGe)2_gen_output0_spg_129_129_struct_000005_spg129,6.8,4.621688003316537
CrystalFormer-alex20,formula_AcScBe17_gen_output1_spg_160_160_struct_000019_spg160_relaxed.cif,-0.0028441846,-4.92598565255894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcScBe17_gen_output1_spg_160_160_struct_000019_spg160_relaxed.cif,-0.12901652,AcScBe17_gen_output1_spg_160_160_struct_000019_spg160,7.631578947368421,3.8417447559778233
CrystalFormer-alex20,formula_Ac2Co2Pb_gen_output3_spg_65_65_struct_000050_spg65_relaxed.cif,0.0005263798,-0.6673881049311627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Co2Pb_gen_output3_spg_65_65_struct_000050_spg65_relaxed.cif,-0.22353858,Ac2Co2Pb_gen_output3_spg_65_65_struct_000050_spg65,5.2,2.993325909419153
CrystalFormer-alex20,formula_Al5Pb2Au3_gen_output1_spg_36_36_struct_000050_spg36_relaxed.cif,0.00055836886,-0.0286214324276134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al5Pb2Au3_gen_output1_spg_36_36_struct_000050_spg36_relaxed.cif,-0.24086404,Al5Pb2Au3_gen_output1_spg_36_36_struct_000050_spg36,5.6,2.690724809414742
CrystalFormer-alex20,formula_Ac3AgOs_gen_output0_spg_14_14_struct_000075_spg14_relaxed.cif,-0.0014416277,-0.2289728986906786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3AgOs_gen_output0_spg_14_14_struct_000075_spg14_relaxed.cif,-0.14717235,Ac3AgOs_gen_output0_spg_14_14_struct_000075_spg14,1.8,0.7483314773547881
CrystalFormer-alex20,formula_Ac2Er2In3_gen_output0_spg_199_199_struct_000035_spg199_relaxed.cif,-0.0004943833,-0.8582742424270636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Er2In3_gen_output0_spg_199_199_struct_000035_spg199_relaxed.cif,-0.31758153,Ac2Er2In3_gen_output0_spg_199_199_struct_000035_spg199,5.714285714285714,1.1605769149479945
CrystalFormer-alex20,formula_AlCu2AuS4_gen_output0_spg_121_121_struct_000214_spg121_relaxed.cif,0.1371808,-1.0663682731063549e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCu2AuS4_gen_output0_spg_121_121_struct_000214_spg121_relaxed.cif,-0.76455724,AlCu2AuS4_gen_output0_spg_121_121_struct_000214_spg121,4.0,0.0
CrystalFormer-alex20,formula_Ac(TbGa3)2_gen_output3_spg_191_191_struct_000017_spg191_relaxed.cif,-0.0008839108,-8.69218342248902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac(TbGa3)2_gen_output3_spg_191_191_struct_000017_spg191_relaxed.cif,-0.6184914,Ac(TbGa3)2_gen_output3_spg_191_191_struct_000017_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_AlWO4_gen_output0_spg_109_109_struct_000163_spg109_relaxed.cif,0.99860704,-0.0312471844290269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlWO4_gen_output0_spg_109_109_struct_000163_spg109_relaxed.cif,-2.6758895,AlWO4_gen_output0_spg_109_109_struct_000163_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_AuSe2Br_gen_output6_spg_14_14_struct_000089_spg14_relaxed.cif,1.0001044,-1.989102524300764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AuSe2Br_gen_output6_spg_14_14_struct_000089_spg14_relaxed.cif,-0.37284875,AuSe2Br_gen_output6_spg_14_14_struct_000089_spg14,2.0,0.7071067811865476
CrystalFormer-alex20,formula_Ac2Tb7_gen_output0_spg_162_162_struct_000066_spg162_relaxed.cif,-0.0011254475,-7.534432947885441e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2Tb7_gen_output0_spg_162_162_struct_000066_spg162_relaxed.cif,0.020901844,Ac2Tb7_gen_output0_spg_162_162_struct_000066_spg162,12.0,0.0
CrystalFormer-alex20,formula_AcPmYAg_gen_output0_spg_99_99_struct_000044_spg99_relaxed.cif,-0.0004798025,-5.031822234048375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcPmYAg_gen_output0_spg_99_99_struct_000044_spg99_relaxed.cif,-0.1830212,AcPmYAg_gen_output0_spg_99_99_struct_000044_spg99,7.25,3.112474899497183
CrystalFormer-alex20,formula_AlCl3_gen_output0_spg_155_155_struct_000187_spg155_relaxed.cif,0.9984511,-0.6896292969745642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCl3_gen_output0_spg_155_155_struct_000187_spg155_relaxed.cif,-1.818713,AlCl3_gen_output0_spg_155_155_struct_000187_spg155,1.5,0.8660254037844386
CrystalFormer-alex20,formula_AlFe_gen_output8_spg_123_123_struct_000072_spg123_relaxed.cif,-0.0006972812,-3.1198937409024094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlFe_gen_output8_spg_123_123_struct_000072_spg123_relaxed.cif,-0.37157172,AlFe_gen_output8_spg_123_123_struct_000072_spg123,8.0,0.0
CrystalFormer-alex20,formula_Al2ZnGaTe4_gen_output0_spg_121_121_struct_000220_spg121_relaxed.cif,1.0007119,-0.9328171345860408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2ZnGaTe4_gen_output0_spg_121_121_struct_000220_spg121_relaxed.cif,-0.38881236,Al2ZnGaTe4_gen_output0_spg_121_121_struct_000220_spg121,3.5,0.5
CrystalFormer-alex20,formula_AuSe4_gen_output3_spg_62_62_struct_000091_spg62_relaxed.cif,0.9999547,-2.140485633726195e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AuSe4_gen_output3_spg_62_62_struct_000091_spg62_relaxed.cif,-0.35842294,AuSe4_gen_output3_spg_62_62_struct_000091_spg62,2.8,0.7483314773547883
CrystalFormer-alex20,formula_Ac5InRu2_gen_output1_spg_140_140_struct_000065_spg140_relaxed.cif,0.00040870905,-1.0015953534701485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac5InRu2_gen_output1_spg_140_140_struct_000065_spg140_relaxed.cif,-0.24005997,Ac5InRu2_gen_output1_spg_140_140_struct_000065_spg140,2.75,2.277608394786075
CrystalFormer-alex20,formula_AgBi4_gen_output1_spg_87_87_struct_000042_spg87_relaxed.cif,0.002803728,-0.5295400571539229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgBi4_gen_output1_spg_87_87_struct_000042_spg87_relaxed.cif,0.0017014444,AgBi4_gen_output1_spg_87_87_struct_000042_spg87,6.8,1.6
CrystalFormer-alex20,formula_AlAuS2_gen_output0_spg_92_92_struct_000008_spg92_relaxed.cif,-0.0006640926,-8.736121992484046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlAuS2_gen_output0_spg_92_92_struct_000008_spg92_relaxed.cif,-0.73193324,AlAuS2_gen_output0_spg_92_92_struct_000008_spg92,3.0,0.7071067811865476
CrystalFormer-alex20,formula_AlZn_gen_output3_spg_2_2_struct_000028_spg2_relaxed.cif,0.00081882253,-0.3099754758785843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZn_gen_output3_spg_2_2_struct_000028_spg2_relaxed.cif,-0.06374564,AlZn_gen_output3_spg_2_2_struct_000028_spg2,8.0,1.0
CrystalFormer-alex20,formula_AcMg(CoO4)2_gen_output0_spg_12_12_struct_000159_spg12_relaxed.cif,0.999205,-2.413325312167643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcMg(CoO4)2_gen_output0_spg_12_12_struct_000159_spg12_relaxed.cif,-1.8142537,AcMg(CoO4)2_gen_output0_spg_12_12_struct_000159_spg12,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_AlPbF4_gen_output0_spg_140_140_struct_000094_spg140_relaxed.cif,0.9998995,-2.097608942726848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlPbF4_gen_output0_spg_140_140_struct_000094_spg140_relaxed.cif,-3.2856574,AlPbF4_gen_output0_spg_140_140_struct_000094_spg140,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Al3CdS4_gen_output0_spg_215_215_struct_000029_spg215_relaxed.cif,0.9979887,-2.47725562971367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3CdS4_gen_output0_spg_215_215_struct_000029_spg215_relaxed.cif,-1.1208208,Al3CdS4_gen_output0_spg_215_215_struct_000029_spg215,5.5,1.9364916731037085
CrystalFormer-alex20,formula_Ac6Pt3Rh_gen_output0_spg_146_146_struct_000152_spg146_relaxed.cif,0.0005240962,-2.957733093018717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac6Pt3Rh_gen_output0_spg_146_146_struct_000152_spg146_relaxed.cif,-0.88922644,Ac6Pt3Rh_gen_output0_spg_146_146_struct_000152_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_AgRh4_gen_output0_spg_87_87_struct_000060_spg87_relaxed.cif,-0.0009347126,-4.17149097917941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgRh4_gen_output0_spg_87_87_struct_000060_spg87_relaxed.cif,0.06307773,AgRh4_gen_output0_spg_87_87_struct_000060_spg87,12.0,0.0
CrystalFormer-alex20,formula_AlFe3N4_gen_output0_spg_215_215_struct_000023_spg215_relaxed.cif,-0.0012881346,-2.0379882290434894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlFe3N4_gen_output0_spg_215_215_struct_000023_spg215_relaxed.cif,-0.5016131,AlFe3N4_gen_output0_spg_215_215_struct_000023_spg215,4.0,0.0
CrystalFormer-alex20,formula_Al6CdGa2_gen_output5_spg_15_15_struct_000089_spg15_relaxed.cif,0.0010350719,-2.1836756399060497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al6CdGa2_gen_output5_spg_15_15_struct_000089_spg15_relaxed.cif,-0.0036386102,Al6CdGa2_gen_output5_spg_15_15_struct_000089_spg15,8.666666666666666,0.816496580927726
CrystalFormer-alex20,formula_AlV2HF6_gen_output0_spg_4_4_struct_000091_spg4_relaxed.cif,1.0018277,-1.2415007485884828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlV2HF6_gen_output0_spg_4_4_struct_000091_spg4_relaxed.cif,-2.7692251,AlV2HF6_gen_output0_spg_4_4_struct_000091_spg4,2.1,1.57797338380595
CrystalFormer-alex20,formula_Ac4Os3_gen_output0_spg_220_220_struct_000066_spg220_relaxed.cif,-0.0010291748,-3.723938673882615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac4Os3_gen_output0_spg_220_220_struct_000066_spg220_relaxed.cif,0.24237183,Ac4Os3_gen_output0_spg_220_220_struct_000066_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_AlAg2SbS4_gen_output1_spg_31_31_struct_000028_spg31_relaxed.cif,1.0004151,-0.0786122800965364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlAg2SbS4_gen_output1_spg_31_31_struct_000028_spg31_relaxed.cif,-0.7607453,AlAg2SbS4_gen_output1_spg_31_31_struct_000028_spg31,2.625,1.4086784586980805
CrystalFormer-alex20,formula_Ag2PdSeCl_gen_output0_spg_107_107_struct_000298_spg107_relaxed.cif,0.0014097169,-0.9636816112232952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag2PdSeCl_gen_output0_spg_107_107_struct_000298_spg107_relaxed.cif,-0.35459912,Ag2PdSeCl_gen_output0_spg_107_107_struct_000298_spg107,7.6,2.244994432064365
CrystalFormer-alex20,formula_Ac(SmMg3)2_gen_output1_spg_191_191_struct_000012_spg191_relaxed.cif,0.0006968826,-5.6129018294388026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac(SmMg3)2_gen_output1_spg_191_191_struct_000012_spg191_relaxed.cif,-0.08359836,Ac(SmMg3)2_gen_output1_spg_191_191_struct_000012_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Ag5Te_gen_output3_spg_8_8_struct_000011_spg8_relaxed.cif,0.00053938106,-0.002463792831571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag5Te_gen_output3_spg_8_8_struct_000011_spg8_relaxed.cif,0.047905967,Ag5Te_gen_output3_spg_8_8_struct_000011_spg8,10.833333333333334,1.21335164821342
CrystalFormer-alex20,formula_Ac3Pr3Si4_gen_output4_spg_38_38_struct_000018_spg38_relaxed.cif,0.000687547,-1.0924487487703817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3Pr3Si4_gen_output4_spg_38_38_struct_000018_spg38_relaxed.cif,-0.54768974,Ac3Pr3Si4_gen_output4_spg_38_38_struct_000018_spg38,3.6,2.244994432064365
CrystalFormer-alex20,formula_AlInPt_gen_output0_spg_109_109_struct_000186_spg109_relaxed.cif,-3.8716942e-05,-1.2719321766528917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlInPt_gen_output0_spg_109_109_struct_000186_spg109_relaxed.cif,-0.5555285,AlInPt_gen_output0_spg_109_109_struct_000186_spg109,5.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_AgBi3_gen_output0_spg_223_223_struct_000069_spg223_relaxed.cif,0.0015455857,-1.389521937441678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgBi3_gen_output0_spg_223_223_struct_000069_spg223_relaxed.cif,0.2826148,AgBi3_gen_output0_spg_223_223_struct_000069_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Al3Te4_gen_output0_spg_227_227_struct_000019_spg227_relaxed.cif,0.9979404,2.362036110032949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3Te4_gen_output0_spg_227_227_struct_000019_spg227_relaxed.cif,-0.36308536,Al3Te4_gen_output0_spg_227_227_struct_000019_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_Ag2GeMoS4_gen_output0_spg_31_31_struct_000025_spg31_relaxed.cif,0.251694,-0.101368541024776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag2GeMoS4_gen_output0_spg_31_31_struct_000025_spg31_relaxed.cif,-0.58918345,Ag2GeMoS4_gen_output0_spg_31_31_struct_000025_spg31,2.75,1.299038105676658
CrystalFormer-alex20,formula_AlCoSe_gen_output0_spg_131_131_struct_000008_spg131_relaxed.cif,-0.0008983463,-1.1292335027417424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCoSe_gen_output0_spg_131_131_struct_000008_spg131_relaxed.cif,-0.56457996,AlCoSe_gen_output0_spg_131_131_struct_000008_spg131,3.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_AcLaPb_gen_output0_spg_58_58_struct_000060_spg58_relaxed.cif,-0.00038050488,-0.0692891573846004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLaPb_gen_output0_spg_58_58_struct_000060_spg58_relaxed.cif,-0.49764094,AcLaPb_gen_output0_spg_58_58_struct_000060_spg58,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_AgTe2AuSeCl_gen_output1_spg_156_156_struct_000097_spg156_relaxed.cif,-0.00021524727,-2.442775382032212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgTe2AuSeCl_gen_output1_spg_156_156_struct_000097_spg156_relaxed.cif,-0.41858244,AgTe2AuSeCl_gen_output1_spg_156_156_struct_000097_spg156,4.5,1.118033988749895
CrystalFormer-alex20,formula_Ag2(TeAu)3_gen_output0_spg_9_9_struct_000086_spg9_relaxed.cif,0.0008628443,-0.635228370712395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag2(TeAu)3_gen_output0_spg_9_9_struct_000086_spg9_relaxed.cif,-0.040031955,Ag2(TeAu)3_gen_output0_spg_9_9_struct_000086_spg9,4.375,0.9921567416492215
CrystalFormer-alex20,formula_AlZnGa_gen_output0_spg_186_186_struct_000180_spg186_relaxed.cif,0.00062091276,-0.8183522645558802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlZnGa_gen_output0_spg_186_186_struct_000180_spg186_relaxed.cif,-0.025203675,AlZnGa_gen_output0_spg_186_186_struct_000180_spg186,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_AcVO3_gen_output1_spg_7_7_struct_000014_spg7_relaxed.cif,0.9987036,-2.7547280305899293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcVO3_gen_output1_spg_7_7_struct_000014_spg7_relaxed.cif,-3.0976365,AcVO3_gen_output1_spg_7_7_struct_000014_spg7,2.4,1.9595917942265424
CrystalFormer-alex20,formula_Al(In2Ni)6_gen_output0_spg_204_204_struct_000071_spg204_relaxed.cif,-0.0013695098,-1.6633556956438127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(In2Ni)6_gen_output0_spg_204_204_struct_000071_spg204_relaxed.cif,-0.009656146,Al(In2Ni)6_gen_output0_spg_204_204_struct_000071_spg204,3.473684210526316,2.0096719044249247
CrystalFormer-alex20,formula_Al(ZnIn3)2_gen_output0_spg_164_164_struct_000082_spg164_relaxed.cif,-0.0005078949,-0.925110463567874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al(ZnIn3)2_gen_output0_spg_164_164_struct_000082_spg164_relaxed.cif,0.0041176677,Al(ZnIn3)2_gen_output0_spg_164_164_struct_000082_spg164,4.222222222222222,1.8121673811444545
CrystalFormer-alex20,formula_AgHg2F6_gen_output0_spg_136_136_struct_000161_spg136_relaxed.cif,0.0016206279,-2.3433089359340182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AgHg2F6_gen_output0_spg_136_136_struct_000161_spg136_relaxed.cif,-1.5733997,AgHg2F6_gen_output0_spg_136_136_struct_000161_spg136,1.7777777777777777,0.41573970964154905
CrystalFormer-alex20,formula_Ac2NpMn2O10_gen_output3_spg_5_5_struct_000083_spg5_relaxed.cif,0.9998281,-0.2663082432903663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2NpMn2O10_gen_output3_spg_5_5_struct_000083_spg5_relaxed.cif,-2.8213024,Ac2NpMn2O10_gen_output3_spg_5_5_struct_000083_spg5,2.4,2.154065922853802
CrystalFormer-alex20,formula_Ac2PrIO8_gen_output1_spg_65_65_struct_000028_spg65_relaxed.cif,0.9980459,-2.6143415949998348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2PrIO8_gen_output1_spg_65_65_struct_000028_spg65_relaxed.cif,-2.741653,Ac2PrIO8_gen_output1_spg_65_65_struct_000028_spg65,2.6666666666666665,2.0548046676563256
CrystalFormer-alex20,formula_AcLa3(BO3)4_gen_output0_spg_155_155_struct_000111_spg155_relaxed.cif,1.0020226,-2.230959611831692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLa3(BO3)4_gen_output0_spg_155_155_struct_000111_spg155_relaxed.cif,-3.4867144,AcLa3(BO3)4_gen_output0_spg_155_155_struct_000111_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Ac3ErIn_gen_output0_spg_15_15_struct_000083_spg15_relaxed.cif,-0.00024199113,-0.3395624600780462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac3ErIn_gen_output0_spg_15_15_struct_000083_spg15_relaxed.cif,-0.23167765,Ac3ErIn_gen_output0_spg_15_15_struct_000083_spg15,2.8,1.16619037896906
CrystalFormer-alex20,formula_Ac2PdPb3_gen_output2_spg_8_8_struct_000014_spg8_relaxed.cif,-0.00031252578,-0.0373398157330152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac2PdPb3_gen_output2_spg_8_8_struct_000014_spg8_relaxed.cif,-0.5784816,Ac2PdPb3_gen_output2_spg_8_8_struct_000014_spg8,3.5,2.29128784747792
CrystalFormer-alex20,formula_AcMgZn2Au_gen_output2_spg_44_44_struct_000022_spg44_relaxed.cif,-0.0009125285,-0.0557582540778441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcMgZn2Au_gen_output2_spg_44_44_struct_000022_spg44_relaxed.cif,-0.50156343,AcMgZn2Au_gen_output2_spg_44_44_struct_000022_spg44,4.8,1.9390719429665317
CrystalFormer-alex20,formula_Ag(BiTe2)2_gen_output0_spg_111_111_struct_000023_spg111_relaxed.cif,0.9986446,-0.690898873973537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ag(BiTe2)2_gen_output0_spg_111_111_struct_000023_spg111_relaxed.cif,-0.19868904,Ag(BiTe2)2_gen_output0_spg_111_111_struct_000023_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Ac6PmHo_gen_output4_spg_123_123_struct_000035_spg123_relaxed.cif,-0.001095891,-4.7864372673754296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Ac6PmHo_gen_output4_spg_123_123_struct_000035_spg123_relaxed.cif,0.026459381,Ac6PmHo_gen_output4_spg_123_123_struct_000035_spg123,12.0,0.0
CrystalFormer-alex20,formula_Al2WF8_gen_output0_spg_97_97_struct_000025_spg97_relaxed.cif,1.0018935,-2.4865486588683643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2WF8_gen_output0_spg_97_97_struct_000025_spg97_relaxed.cif,-3.1525555,Al2WF8_gen_output0_spg_97_97_struct_000025_spg97,2.1818181818181817,2.16661368869327
CrystalFormer-alex20,formula_AlCd2In_gen_output1_spg_6_6_struct_000011_spg6_relaxed.cif,-0.0009878762,-0.1582856233831778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlCd2In_gen_output1_spg_6_6_struct_000011_spg6_relaxed.cif,0.011760145,AlCd2In_gen_output1_spg_6_6_struct_000011_spg6,12.0,0.0
CrystalFormer-alex20,formula_Al2Zn2In_gen_output0_spg_7_7_struct_000028_spg7_relaxed.cif,-1.6629696e-05,-0.7273597161861389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al2Zn2In_gen_output0_spg_7_7_struct_000028_spg7_relaxed.cif,-0.016589463,Al2Zn2In_gen_output0_spg_7_7_struct_000028_spg7,6.6,0.8
CrystalFormer-alex20,formula_Al3(In2Hg)2_gen_output0_spg_64_64_struct_000082_spg64_relaxed.cif,-0.00016157329,-1.406147409843805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_Al3(In2Hg)2_gen_output0_spg_64_64_struct_000082_spg64_relaxed.cif,0.009026617,Al3(In2Hg)2_gen_output0_spg_64_64_struct_000082_spg64,6.444444444444445,1.5713484026367721
CrystalFormer-alex20,formula_AcDyTlZn_gen_output0_spg_99_99_struct_000026_spg99_relaxed.cif,-0.0015711747,2.8291568598080323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcDyTlZn_gen_output0_spg_99_99_struct_000026_spg99_relaxed.cif,-0.31312275,AcDyTlZn_gen_output0_spg_99_99_struct_000026_spg99,6.5,2.0615528128088303
CrystalFormer-alex20,formula_AcLa(TcO4)2_gen_output1_spg_82_82_struct_000028_spg82_relaxed.cif,0.9990336,-1.9765516847837827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AcLa(TcO4)2_gen_output1_spg_82_82_struct_000028_spg82_relaxed.cif,-2.8357728,AcLa(TcO4)2_gen_output1_spg_82_82_struct_000028_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_AlIrPd_gen_output0_spg_109_109_struct_000202_spg109_relaxed.cif,-0.0001132451,-1.5672391338607647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part0/formula_AlIrPd_gen_output0_spg_109_109_struct_000202_spg109_relaxed.cif,-0.627566,AlIrPd_gen_output0_spg_109_109_struct_000202_spg109,4.0,1.632993161855452
CrystalFormer-alex20,formula_Cd2AgHg3_gen_output0_spg_26_26_struct_000095_spg26_relaxed.cif,-0.00037425756,-0.2681311080151253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2AgHg3_gen_output0_spg_26_26_struct_000095_spg26_relaxed.cif,-0.013007671,Cd2AgHg3_gen_output0_spg_26_26_struct_000095_spg26,6.0,1.8257418583505538
CrystalFormer-alex20,formula_CaYScN_gen_output0_spg_9_9_struct_000012_spg9_relaxed.cif,-0.0020261705,-6.769368674924046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaYScN_gen_output0_spg_9_9_struct_000012_spg9_relaxed.cif,-0.9392729,CaYScN_gen_output0_spg_9_9_struct_000012_spg9,2.0,0.0
CrystalFormer-alex20,formula_CdHgF3_gen_output0_spg_161_161_struct_000026_spg161_relaxed.cif,0.9984714,-5.317460345201228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHgF3_gen_output0_spg_161_161_struct_000026_spg161_relaxed.cif,-2.027654,CdHgF3_gen_output0_spg_161_161_struct_000026_spg161,3.6,1.9595917942265426
CrystalFormer-alex20,formula_CaAcScCd_gen_output2_spg_216_216_struct_000085_spg216_relaxed.cif,-0.0018638894,-1.087767375757533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcScCd_gen_output2_spg_216_216_struct_000085_spg216_relaxed.cif,-0.10720013,CaAcScCd_gen_output2_spg_216_216_struct_000085_spg216,8.0,0.0
CrystalFormer-alex20,formula_CaIn2SnO6_gen_output0_spg_146_146_struct_000142_spg146_relaxed.cif,0.9987606,-3.59916754711139e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaIn2SnO6_gen_output0_spg_146_146_struct_000142_spg146_relaxed.cif,-2.3498507,CaIn2SnO6_gen_output0_spg_146_146_struct_000142_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_Ca6ZnGa3_gen_output0_spg_58_58_struct_000006_spg58_relaxed.cif,-0.0019155256,-1.3225167441476648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca6ZnGa3_gen_output0_spg_58_58_struct_000006_spg58_relaxed.cif,-0.3685466,Ca6ZnGa3_gen_output0_spg_58_58_struct_000006_spg58,6.0,1.2649110640673518
CrystalFormer-alex20,formula_Ce2AlNi3Ge4_gen_output0_spg_115_115_struct_000219_spg115_relaxed.cif,-0.00031173602,-1.716374874995349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce2AlNi3Ge4_gen_output0_spg_115_115_struct_000219_spg115_relaxed.cif,-0.6619804,Ce2AlNi3Ge4_gen_output0_spg_115_115_struct_000219_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_CdSe2_gen_output2_spg_4_4_struct_000004_spg4_relaxed.cif,0.0066947266,-3.865508944343514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdSe2_gen_output2_spg_4_4_struct_000004_spg4_relaxed.cif,-0.6631471,CdSe2_gen_output2_spg_4_4_struct_000004_spg4,4.666666666666667,0.4714045207910317
CrystalFormer-alex20,formula_CaTmIO2_gen_output0_spg_11_11_struct_000150_spg11_relaxed.cif,0.9981489,-0.4528571645613055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTmIO2_gen_output0_spg_11_11_struct_000150_spg11_relaxed.cif,-3.1941066,CaTmIO2_gen_output0_spg_11_11_struct_000150_spg11,3.4,0.8
CrystalFormer-alex20,formula_CaGa2NiRu_gen_output0_spg_119_119_struct_000127_spg119_relaxed.cif,-0.002061367,-0.0318173918481691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGa2NiRu_gen_output0_spg_119_119_struct_000127_spg119_relaxed.cif,-0.4364252,CaGa2NiRu_gen_output0_spg_119_119_struct_000127_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_CaGaRh2N_gen_output3_spg_63_63_struct_000030_spg63_relaxed.cif,-0.0003006421,-1.4056503222386202e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGaRh2N_gen_output3_spg_63_63_struct_000030_spg63_relaxed.cif,-0.746341,CaGaRh2N_gen_output3_spg_63_63_struct_000030_spg63,2.8,1.9390719429665317
CrystalFormer-alex20,formula_CaH3F3_gen_output0_spg_176_176_struct_000073_spg176_relaxed.cif,1.0005399,-32.19540135875614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaH3F3_gen_output0_spg_176_176_struct_000073_spg176_relaxed.cif,-2.549638,CaH3F3_gen_output0_spg_176_176_struct_000073_spg176,2.5714285714285716,2.664965443739662
CrystalFormer-alex20,formula_Ca3NdHg2_gen_output0_spg_26_26_struct_000029_spg26_relaxed.cif,-0.00036146492,-0.0166792900245335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3NdHg2_gen_output0_spg_26_26_struct_000029_spg26_relaxed.cif,-0.3952942,Ca3NdHg2_gen_output0_spg_26_26_struct_000029_spg26,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Cd3Ga3Hg4_gen_output0_spg_220_220_struct_000060_spg220_relaxed.cif,-0.0015606768,-0.0576463542937578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3Ga3Hg4_gen_output0_spg_220_220_struct_000060_spg220_relaxed.cif,-0.03444144,Cd3Ga3Hg4_gen_output0_spg_220_220_struct_000060_spg220,6.0,2.449489742783178
CrystalFormer-alex20,formula_Ce(DyPt)2_gen_output1_spg_186_186_struct_000099_spg186_relaxed.cif,-0.001355812,-1.2711315193592527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(DyPt)2_gen_output1_spg_186_186_struct_000099_spg186_relaxed.cif,-0.97781384,Ce(DyPt)2_gen_output1_spg_186_186_struct_000099_spg186,3.2,1.3266499161421599
CrystalFormer-alex20,formula_Cd2(InHg2)3_gen_output4_spg_1_1_struct_000071_spg1_relaxed.cif,-0.0017619766,-0.1085556922937733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2(InHg2)3_gen_output4_spg_1_1_struct_000071_spg1_relaxed.cif,-0.014797434,Cd2(InHg2)3_gen_output4_spg_1_1_struct_000071_spg1,7.636363636363637,1.2264306875665492
CrystalFormer-alex20,formula_CaTlCd2_gen_output1_spg_6_6_struct_000010_spg6_relaxed.cif,-0.000862509,-5.96945280552222e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTlCd2_gen_output1_spg_6_6_struct_000010_spg6_relaxed.cif,-0.28687036,CaTlCd2_gen_output1_spg_6_6_struct_000010_spg6,12.0,0.0
CrystalFormer-alex20,formula_CaCu3O4_gen_output0_spg_223_223_struct_000000_spg223_relaxed.cif,-0.0011926442,-3.885699344658236e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCu3O4_gen_output0_spg_223_223_struct_000000_spg223_relaxed.cif,-1.5367582,CaCu3O4_gen_output0_spg_223_223_struct_000000_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_CaTb3P4_gen_output4_spg_221_221_struct_000061_spg221_relaxed.cif,-0.0008588582,-1.4880821654813697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTb3P4_gen_output4_spg_221_221_struct_000061_spg221_relaxed.cif,-1.4902537,CaTb3P4_gen_output4_spg_221_221_struct_000061_spg221,6.0,0.0
CrystalFormer-alex20,formula_CdTc2S3_gen_output0_spg_9_9_struct_000028_spg9_relaxed.cif,0.999002,-0.0318289406652957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdTc2S3_gen_output0_spg_9_9_struct_000028_spg9_relaxed.cif,-0.81626415,CdTc2S3_gen_output0_spg_9_9_struct_000028_spg9,3.3333333333333335,1.1055415967851332
CrystalFormer-alex20,formula_CaBr2F3_gen_output0_spg_59_59_struct_000087_spg59_relaxed.cif,0.8254068,-5.414999589586928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaBr2F3_gen_output0_spg_59_59_struct_000087_spg59_relaxed.cif,-2.0408502,CaBr2F3_gen_output0_spg_59_59_struct_000087_spg59,3.3333333333333335,1.49071198499986
CrystalFormer-alex20,formula_Ca7Au3_gen_output1_spg_186_186_struct_000003_spg186_relaxed.cif,-0.0018105656,5.0517959300765895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca7Au3_gen_output1_spg_186_186_struct_000003_spg186_relaxed.cif,-0.5708079,Ca7Au3_gen_output1_spg_186_186_struct_000003_spg186,3.6,1.624807680927192
CrystalFormer-alex20,formula_Cd4In_gen_output0_spg_87_87_struct_000054_spg87_relaxed.cif,-0.003526792,-0.1935294762765249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd4In_gen_output0_spg_87_87_struct_000054_spg87_relaxed.cif,-0.013678953,Cd4In_gen_output0_spg_87_87_struct_000054_spg87,12.0,0.0
CrystalFormer-alex20,formula_CaSn2Pd3_gen_output2_spg_191_191_struct_000073_spg191_relaxed.cif,-0.00021798164,-2.26988505495793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn2Pd3_gen_output2_spg_191_191_struct_000073_spg191_relaxed.cif,-0.7120334,CaSn2Pd3_gen_output2_spg_191_191_struct_000073_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_CaTm(CuGe)2_gen_output3_spg_164_164_struct_000060_spg164_relaxed.cif,-0.0004918575,-1.0388556899599244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTm(CuGe)2_gen_output3_spg_164_164_struct_000060_spg164_relaxed.cif,-0.5925343,CaTm(CuGe)2_gen_output3_spg_164_164_struct_000060_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_CaF5_gen_output0_spg_109_109_struct_000095_spg109_relaxed.cif,0.9987844,-3.1364039741622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaF5_gen_output0_spg_109_109_struct_000095_spg109_relaxed.cif,-2.4102368,CaF5_gen_output0_spg_109_109_struct_000095_spg109,2.0,1.0
CrystalFormer-alex20,formula_CaAc2Cd_gen_output0_spg_99_99_struct_000080_spg99_relaxed.cif,-0.00043143332,-0.021585908424892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc2Cd_gen_output0_spg_99_99_struct_000080_spg99_relaxed.cif,-0.21151507,CaAc2Cd_gen_output0_spg_99_99_struct_000080_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_CaYSn3_gen_output7_spg_12_12_struct_000094_spg12_relaxed.cif,0.00036795437,-7.342632000230162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaYSn3_gen_output7_spg_12_12_struct_000094_spg12_relaxed.cif,-0.6070074,CaYSn3_gen_output7_spg_12_12_struct_000094_spg12,5.6,0.8
CrystalFormer-alex20,formula_Cd2HgSe4_gen_output0_spg_111_111_struct_000017_spg111_relaxed.cif,0.99827087,-2.84366205407247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2HgSe4_gen_output0_spg_111_111_struct_000017_spg111_relaxed.cif,-0.47441584,Cd2HgSe4_gen_output0_spg_111_111_struct_000017_spg111,4.0,0.0
CrystalFormer-alex20,formula_Ca3In3Ge2Ir_gen_output0_spg_189_189_struct_000106_spg189_relaxed.cif,0.0007787198,-6.49464473492268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3In3Ge2Ir_gen_output0_spg_189_189_struct_000106_spg189_relaxed.cif,-0.55577695,Ca3In3Ge2Ir_gen_output0_spg_189_189_struct_000106_spg189,5.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_CaIn2Bi2O7_gen_output0_spg_155_155_struct_000072_spg155_relaxed.cif,0.99688005,-2.433793429098309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaIn2Bi2O7_gen_output0_spg_155_155_struct_000072_spg155_relaxed.cif,-1.979942,CaIn2Bi2O7_gen_output0_spg_155_155_struct_000072_spg155,2.8333333333333335,1.2133516482134197
CrystalFormer-alex20,formula_CdHg3_gen_output0_spg_122_122_struct_000044_spg122_relaxed.cif,-0.0009827577,-0.5439163488344386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHg3_gen_output0_spg_122_122_struct_000044_spg122_relaxed.cif,0.0076161027,CdHg3_gen_output0_spg_122_122_struct_000044_spg122,6.0,0.0
CrystalFormer-alex20,formula_CaClF_gen_output5_spg_129_129_struct_000055_spg129_relaxed.cif,1.0013298,-1.566104557799696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaClF_gen_output5_spg_129_129_struct_000055_spg129_relaxed.cif,-3.5581844,CaClF_gen_output5_spg_129_129_struct_000055_spg129,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_CaNdF10_gen_output3_spg_8_8_struct_000079_spg8_relaxed.cif,1.0027636,-2.574131970880824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNdF10_gen_output3_spg_8_8_struct_000079_spg8_relaxed.cif,-2.5881763,CaNdF10_gen_output3_spg_8_8_struct_000079_spg8,2.5,1.4433756729740645
CrystalFormer-alex20,formula_CaTm(WN3)2_gen_output7_spg_15_15_struct_000004_spg15_relaxed.cif,1.0010657,-5.189194537612163e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTm(WN3)2_gen_output7_spg_15_15_struct_000004_spg15_relaxed.cif,-1.1505455,CaTm(WN3)2_gen_output7_spg_15_15_struct_000004_spg15,2.8,1.9390719429665317
CrystalFormer-alex20,formula_CaSm3Pb5_gen_output3_spg_193_193_struct_000034_spg193_relaxed.cif,-0.0011145063,-9.38281576676514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSm3Pb5_gen_output3_spg_193_193_struct_000034_spg193_relaxed.cif,-0.4906644,CaSm3Pb5_gen_output3_spg_193_193_struct_000034_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_CaAc5Sc4_gen_output0_spg_123_123_struct_000023_spg123_relaxed.cif,-0.00094069913,-8.652382238425037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc5Sc4_gen_output0_spg_123_123_struct_000023_spg123_relaxed.cif,0.029764384,CaAc5Sc4_gen_output0_spg_123_123_struct_000023_spg123,7.6,2.154065922853802
CrystalFormer-alex20,formula_CaCe2MoN5_gen_output3_spg_140_140_struct_000042_spg140_relaxed.cif,1.0000627,-3.355526010289976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCe2MoN5_gen_output3_spg_140_140_struct_000042_spg140_relaxed.cif,-1.3002732,CaCe2MoN5_gen_output3_spg_140_140_struct_000042_spg140,3.3333333333333335,2.748737083745107
CrystalFormer-alex20,formula_CaAc2ScBi4_gen_output0_spg_10_10_struct_000156_spg10_relaxed.cif,-0.0020240545,4.391809745156388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc2ScBi4_gen_output0_spg_10_10_struct_000156_spg10_relaxed.cif,-0.8884132,CaAc2ScBi4_gen_output0_spg_10_10_struct_000156_spg10,5.75,0.4330127018922193
CrystalFormer-alex20,formula_CaTl2F10_gen_output1_spg_8_8_struct_000045_spg8_relaxed.cif,0.9989383,-0.3909767363103753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTl2F10_gen_output1_spg_8_8_struct_000045_spg8_relaxed.cif,-2.3421922,CaTl2F10_gen_output1_spg_8_8_struct_000045_spg8,3.230769230769231,2.292256065500206
CrystalFormer-alex20,formula_Cd2Hg3Bi_gen_output5_spg_8_8_struct_000050_spg8_relaxed.cif,-0.0014788955,-0.6292340040990424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2Hg3Bi_gen_output5_spg_8_8_struct_000050_spg8_relaxed.cif,-0.022749037,Cd2Hg3Bi_gen_output5_spg_8_8_struct_000050_spg8,5.833333333333333,1.5723301886761005
CrystalFormer-alex20,formula_CaMoO4_gen_output0_spg_88_88_struct_000004_spg88_relaxed.cif,1.0007212,-6.689553833013472e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaMoO4_gen_output0_spg_88_88_struct_000004_spg88_relaxed.cif,-2.6925712,CaMoO4_gen_output0_spg_88_88_struct_000004_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_CaSc(AsO4)2_gen_output0_spg_82_82_struct_000022_spg82_relaxed.cif,0.9984889,-0.1515391525889712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSc(AsO4)2_gen_output0_spg_82_82_struct_000022_spg82_relaxed.cif,-2.4721758,CaSc(AsO4)2_gen_output0_spg_82_82_struct_000022_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_CaLaTbO5_gen_output0_spg_9_9_struct_000014_spg9_relaxed.cif,0.99837565,-0.6675330148094769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaLaTbO5_gen_output0_spg_9_9_struct_000014_spg9_relaxed.cif,-3.1449485,CaLaTbO5_gen_output0_spg_9_9_struct_000014_spg9,3.125,1.2686114456365274
CrystalFormer-alex20,formula_CaAcCePmNd3Y7HoScCd3_gen_output3_spg_1_1_struct_000099_spg1_relaxed.cif,-0.0009783991,-0.0189730607449848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcCePmNd3Y7HoScCd3_gen_output3_spg_1_1_struct_000099_spg1_relaxed.cif,-0.06734675,CaAcCePmNd3Y7HoScCd3_gen_output3_spg_1_1_struct_000099_spg1,4.894736842105263,2.0999934045536843
CrystalFormer-alex20,formula_CaNdPa2O8_gen_output1_spg_119_119_struct_000000_spg119_relaxed.cif,0.9980737,-4.165899070352369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNdPa2O8_gen_output1_spg_119_119_struct_000000_spg119_relaxed.cif,-3.843095,CaNdPa2O8_gen_output1_spg_119_119_struct_000000_spg119,6.0,1.4142135623730951
CrystalFormer-alex20,formula_CaAcSe2_gen_output1_spg_141_141_struct_000023_spg141_relaxed.cif,0.99886227,-6.166024023749428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcSe2_gen_output1_spg_141_141_struct_000023_spg141_relaxed.cif,-2.179339,CaAcSe2_gen_output1_spg_141_141_struct_000023_spg141,6.0,0.0
CrystalFormer-alex20,formula_CdAg_gen_output0_spg_136_136_struct_000192_spg136_relaxed.cif,-0.001299791,-1.066049927114735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdAg_gen_output0_spg_136_136_struct_000192_spg136_relaxed.cif,-0.00625436,CdAg_gen_output0_spg_136_136_struct_000192_spg136,6.5,0.5
CrystalFormer-alex20,formula_CdIn3Bi_gen_output0_spg_3_3_struct_000043_spg3_relaxed.cif,-0.004384849,-0.5552889725518662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdIn3Bi_gen_output0_spg_3_3_struct_000043_spg3_relaxed.cif,-0.0611607,CdIn3Bi_gen_output0_spg_3_3_struct_000043_spg3,5.6,1.0198039027185568
CrystalFormer-alex20,formula_Cd2InAu5_gen_output0_spg_42_42_struct_000015_spg42_relaxed.cif,-0.000855308,-0.0097075363725726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2InAu5_gen_output0_spg_42_42_struct_000015_spg42_relaxed.cif,-0.14093399,Cd2InAu5_gen_output0_spg_42_42_struct_000015_spg42,11.25,0.6614378277661477
CrystalFormer-alex20,formula_Cd3SiS8_gen_output0_spg_121_121_struct_000264_spg121_relaxed.cif,-0.0018826686,-6.245099474744393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3SiS8_gen_output0_spg_121_121_struct_000264_spg121_relaxed.cif,-0.798416,Cd3SiS8_gen_output0_spg_121_121_struct_000264_spg121,3.3333333333333335,2.2110831935702664
CrystalFormer-alex20,formula_CaTiMn2O7_gen_output1_spg_5_5_struct_000021_spg5_relaxed.cif,0.9987068,-3.048028665078214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTiMn2O7_gen_output1_spg_5_5_struct_000021_spg5_relaxed.cif,-2.1927114,CaTiMn2O7_gen_output1_spg_5_5_struct_000021_spg5,2.1818181818181817,1.8497263590341644
CrystalFormer-alex20,formula_CaI3_gen_output9_spg_63_63_struct_000054_spg63_relaxed.cif,1.0008545,-2.263742355414408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaI3_gen_output9_spg_63_63_struct_000054_spg63_relaxed.cif,-1.2187788,CaI3_gen_output9_spg_63_63_struct_000054_spg63,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ce(Sb2Rh3)2_gen_output0_spg_187_187_struct_000003_spg187_relaxed.cif,-0.001050178,-2.4000839724630124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(Sb2Rh3)2_gen_output0_spg_187_187_struct_000003_spg187_relaxed.cif,-0.6024311,Ce(Sb2Rh3)2_gen_output0_spg_187_187_struct_000003_spg187,6.0,2.335496832484569
CrystalFormer-alex20,formula_Ca4Sm3Sn_gen_output0_spg_31_31_struct_000029_spg31_relaxed.cif,-0.000255052,-7.399172016372634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca4Sm3Sn_gen_output0_spg_31_31_struct_000029_spg31_relaxed.cif,-0.20324713,Ca4Sm3Sn_gen_output0_spg_31_31_struct_000029_spg31,8.25,1.984313483298443
CrystalFormer-alex20,formula_CaFeO2_gen_output9_spg_2_2_struct_000024_spg2_relaxed.cif,0.9990865,-0.9569058457677044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaFeO2_gen_output9_spg_2_2_struct_000024_spg2_relaxed.cif,-2.3921483,CaFeO2_gen_output9_spg_2_2_struct_000024_spg2,3.5,1.6583123951777
CrystalFormer-alex20,formula_CaTlPbO4_gen_output0_spg_74_74_struct_000018_spg74_relaxed.cif,0.9950893,-12.041914110907513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTlPbO4_gen_output0_spg_74_74_struct_000018_spg74_relaxed.cif,-1.919324,CaTlPbO4_gen_output0_spg_74_74_struct_000018_spg74,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_CaNd(SmSn)2_gen_output0_spg_26_26_struct_000084_spg26_relaxed.cif,0.00029866397,-1.6934007909467508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNd(SmSn)2_gen_output0_spg_26_26_struct_000084_spg26_relaxed.cif,-0.5980152,CaNd(SmSn)2_gen_output0_spg_26_26_struct_000084_spg26,7.666666666666667,1.3743685418725535
CrystalFormer-alex20,formula_Cd2In2Hg7_gen_output6_spg_1_1_struct_000045_spg1_relaxed.cif,-0.0020114146,-0.0074718917761322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2In2Hg7_gen_output6_spg_1_1_struct_000045_spg1_relaxed.cif,-0.024771348,Cd2In2Hg7_gen_output6_spg_1_1_struct_000045_spg1,6.818181818181818,0.8331955809010617
CrystalFormer-alex20,formula_CaTm(PO4)2_gen_output0_spg_147_147_struct_000091_spg147_relaxed.cif,0.998917,-3.095749661824692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTm(PO4)2_gen_output0_spg_147_147_struct_000091_spg147_relaxed.cif,-3.1579995,CaTm(PO4)2_gen_output0_spg_147_147_struct_000091_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_CaSnPd_gen_output1_spg_186_186_struct_000033_spg186_relaxed.cif,-0.00039514154,-1.953004513961856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSnPd_gen_output1_spg_186_186_struct_000033_spg186_relaxed.cif,-0.7799525,CaSnPd_gen_output1_spg_186_186_struct_000033_spg186,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_CdGeAu2_gen_output0_spg_6_6_struct_000006_spg6_relaxed.cif,0.0021388046,-0.4744436573150045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGeAu2_gen_output0_spg_6_6_struct_000006_spg6_relaxed.cif,-0.0669199,CdGeAu2_gen_output0_spg_6_6_struct_000006_spg6,7.0,1.4142135623730951
CrystalFormer-alex20,formula_CaAcSc2_gen_output39_spg_225_225_struct_000086_spg225_relaxed.cif,-0.0014690757,-1.2518734465393746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcSc2_gen_output39_spg_225_225_struct_000086_spg225_relaxed.cif,0.15671086,CaAcSc2_gen_output39_spg_225_225_struct_000086_spg225,8.0,0.0
CrystalFormer-alex20,formula_Ca4Sb2F_gen_output0_spg_36_36_struct_000079_spg36_relaxed.cif,0.001794748,-0.8230631713051935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca4Sb2F_gen_output0_spg_36_36_struct_000079_spg36_relaxed.cif,-1.7746019,Ca4Sb2F_gen_output0_spg_36_36_struct_000079_spg36,3.7142857142857144,1.979486637221574
CrystalFormer-alex20,formula_Ce(ZnOs)2_gen_output6_spg_12_12_struct_000080_spg12_relaxed.cif,-0.00031221285,-0.9929933574241678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(ZnOs)2_gen_output6_spg_12_12_struct_000080_spg12_relaxed.cif,-0.14042059,Ce(ZnOs)2_gen_output6_spg_12_12_struct_000080_spg12,8.0,3.286335345030997
CrystalFormer-alex20,formula_Ca3SmAu8_gen_output4_spg_160_160_struct_000029_spg160_relaxed.cif,-1.2740493e-05,-1.2920460386882355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3SmAu8_gen_output4_spg_160_160_struct_000029_spg160_relaxed.cif,-0.6752888,Ca3SmAu8_gen_output4_spg_160_160_struct_000029_spg160,8.166666666666666,3.0776975521032313
CrystalFormer-alex20,formula_CaSmCuPt_gen_output5_spg_38_38_struct_000030_spg38_relaxed.cif,-0.0014420189,-0.0677641930577744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSmCuPt_gen_output5_spg_38_38_struct_000030_spg38_relaxed.cif,-0.68699217,CaSmCuPt_gen_output5_spg_38_38_struct_000030_spg38,4.5,2.5
CrystalFormer-alex20,formula_CaZn2GaH4CClO_gen_output0_spg_156_156_struct_000200_spg156_relaxed.cif,0.30056486,-21.963282238935427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZn2GaH4CClO_gen_output0_spg_156_156_struct_000200_spg156_relaxed.cif,-0.5085288,CaZn2GaH4CClO_gen_output0_spg_156_156_struct_000200_spg156,1.6363636363636365,1.4937887931959075
CrystalFormer-alex20,formula_CaEr(NiGe)2_gen_output3_spg_164_164_struct_000032_spg164_relaxed.cif,-0.000672698,-0.518688013311043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaEr(NiGe)2_gen_output3_spg_164_164_struct_000032_spg164_relaxed.cif,-0.71017027,CaEr(NiGe)2_gen_output3_spg_164_164_struct_000032_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_CaZnGa2_gen_output1_spg_25_25_struct_000068_spg25_relaxed.cif,-0.00037805736,-0.5991808448037254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZnGa2_gen_output1_spg_25_25_struct_000068_spg25_relaxed.cif,-0.3807189,CaZnGa2_gen_output1_spg_25_25_struct_000068_spg25,7.0,2.1213203435596424
CrystalFormer-alex20,formula_Ca3ZnO_gen_output1_spg_221_221_struct_000047_spg221_relaxed.cif,-0.0052911863,-1.2523918918378385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3ZnO_gen_output1_spg_221_221_struct_000047_spg221_relaxed.cif,-1.4088602,Ca3ZnO_gen_output1_spg_221_221_struct_000047_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Ca6Zn2Rh_gen_output2_spg_38_38_struct_000091_spg38_relaxed.cif,-0.0007542446,-0.3526547150863358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca6Zn2Rh_gen_output2_spg_38_38_struct_000091_spg38_relaxed.cif,-0.2723338,Ca6Zn2Rh_gen_output2_spg_38_38_struct_000091_spg38,6.333333333333333,3.197221015541813
CrystalFormer-alex20,formula_CaGeMoO6_gen_output0_spg_163_163_struct_000023_spg163_relaxed.cif,0.9956132,-1.587779821899157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGeMoO6_gen_output0_spg_163_163_struct_000023_spg163_relaxed.cif,-2.423028,CaGeMoO6_gen_output0_spg_163_163_struct_000023_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_CaFe2_gen_output0_spg_174_174_struct_000025_spg174_relaxed.cif,-0.00080890954,-8.56014485007954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaFe2_gen_output0_spg_174_174_struct_000025_spg174_relaxed.cif,0.5986371,CaFe2_gen_output0_spg_174_174_struct_000025_spg174,6.0,4.242640687119285
CrystalFormer-alex20,formula_CaSnHg2F8_gen_output0_spg_47_47_struct_000060_spg47_relaxed.cif,0.99870026,-1.855489469293404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSnHg2F8_gen_output0_spg_47_47_struct_000060_spg47_relaxed.cif,-2.6144388,CaSnHg2F8_gen_output0_spg_47_47_struct_000060_spg47,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ce(NdSc3)2_gen_output3_spg_191_191_struct_000024_spg191_relaxed.cif,-0.0008279197,-0.7967861519509976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(NdSc3)2_gen_output3_spg_191_191_struct_000024_spg191_relaxed.cif,0.026222467,Ce(NdSc3)2_gen_output3_spg_191_191_struct_000024_spg191,8.0,4.242640687119285
CrystalFormer-alex20,formula_CaMgCu10_gen_output0_spg_47_47_struct_000002_spg47_relaxed.cif,-0.0006895177,-1.6663157466559057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaMgCu10_gen_output0_spg_47_47_struct_000002_spg47_relaxed.cif,-0.08082154,CaMgCu10_gen_output0_spg_47_47_struct_000002_spg47,7.333333333333333,1.2472191289246473
CrystalFormer-alex20,formula_CdPbS4_gen_output7_spg_12_12_struct_000098_spg12_relaxed.cif,0.9995402,-7.59440616188019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdPbS4_gen_output7_spg_12_12_struct_000098_spg12_relaxed.cif,-0.46828505,CdPbS4_gen_output7_spg_12_12_struct_000098_spg12,3.1666666666666665,1.3437096247164249
CrystalFormer-alex20,formula_Ca6BH2O_gen_output0_spg_157_157_struct_000009_spg157_relaxed.cif,-0.0022622123,-5.050312612235719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca6BH2O_gen_output0_spg_157_157_struct_000009_spg157_relaxed.cif,-2.5081022,Ca6BH2O_gen_output0_spg_157_157_struct_000009_spg157,1.4,0.8
CrystalFormer-alex20,formula_CaCd9Hg2_gen_output0_spg_191_191_struct_000114_spg191_relaxed.cif,-0.0022390261,-0.486168699797718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCd9Hg2_gen_output0_spg_191_191_struct_000114_spg191_relaxed.cif,-0.12641156,CaCd9Hg2_gen_output0_spg_191_191_struct_000114_spg191,6.166666666666667,3.5784850922639815
CrystalFormer-alex20,formula_CaAcSc2O4_gen_output0_spg_107_107_struct_000186_spg107_relaxed.cif,0.00079996884,-2.697856038371085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcSc2O4_gen_output0_spg_107_107_struct_000186_spg107_relaxed.cif,-3.16903,CaAcSc2O4_gen_output0_spg_107_107_struct_000186_spg107,4.0,2.449489742783178
CrystalFormer-alex20,formula_CaMgH5Rh_gen_output3_spg_8_8_struct_000034_spg8_relaxed.cif,0.99886763,-0.1498941129697815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaMgH5Rh_gen_output3_spg_8_8_struct_000034_spg8_relaxed.cif,-0.5143292,CaMgH5Rh_gen_output3_spg_8_8_struct_000034_spg8,2.0,1.5
CrystalFormer-alex20,formula_CaYb2Np4N10_gen_output0_spg_3_3_struct_000064_spg3_relaxed.cif,0.99997115,-1.8749697232782343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaYb2Np4N10_gen_output0_spg_3_3_struct_000064_spg3_relaxed.cif,-1.3844373,CaYb2Np4N10_gen_output0_spg_3_3_struct_000064_spg3,2.588235294117647,1.6823940760088345
CrystalFormer-alex20,formula_CaPPd_gen_output0_spg_198_198_struct_000103_spg198_relaxed.cif,0.00021221489,-1.2253200491412062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPPd_gen_output0_spg_198_198_struct_000103_spg198_relaxed.cif,-1.017725,CaPPd_gen_output0_spg_198_198_struct_000103_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_Cd4In3_gen_output0_spg_220_220_struct_000098_spg220_relaxed.cif,-0.0029839836,-0.3545616213347908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd4In3_gen_output0_spg_220_220_struct_000098_spg220_relaxed.cif,0.004014373,Cd4In3_gen_output0_spg_220_220_struct_000098_spg220,8.571428571428571,0.49487165930539345
CrystalFormer-alex20,formula_CaCeZn17_gen_output0_spg_160_160_struct_000002_spg160_relaxed.cif,-0.001560837,-3.941786330105106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCeZn17_gen_output0_spg_160_160_struct_000002_spg160_relaxed.cif,-0.22292581,CaCeZn17_gen_output0_spg_160_160_struct_000002_spg160,8.894736842105264,2.1495345112275936
CrystalFormer-alex20,formula_CdHg_gen_output0_spg_187_187_struct_000072_spg187_relaxed.cif,-0.0017780699,-0.5314982092775757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHg_gen_output0_spg_187_187_struct_000072_spg187_relaxed.cif,-0.05065787,CdHg_gen_output0_spg_187_187_struct_000072_spg187,6.0,0.0
CrystalFormer-alex20,formula_CdHg4_gen_output1_spg_227_227_struct_000084_spg227_relaxed.cif,-0.00062086806,-0.7190662924281924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHg4_gen_output1_spg_227_227_struct_000084_spg227_relaxed.cif,-0.018700376,CdHg4_gen_output1_spg_227_227_struct_000084_spg227,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Ce2Al3Ni4_gen_output0_spg_64_64_struct_000054_spg64_relaxed.cif,-0.00051956624,-1.8965976347568609e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce2Al3Ni4_gen_output0_spg_64_64_struct_000054_spg64_relaxed.cif,-0.5862942,Ce2Al3Ni4_gen_output0_spg_64_64_struct_000054_spg64,5.555555555555555,1.5713484026367721
CrystalFormer-alex20,formula_CaSmSn_gen_output6_spg_194_194_struct_000068_spg194_relaxed.cif,-0.0006978996,-1.0346221364837877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSmSn_gen_output6_spg_194_194_struct_000068_spg194_relaxed.cif,-0.61093414,CaSmSn_gen_output6_spg_194_194_struct_000068_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_CaGa2Pt3_gen_output0_spg_191_191_struct_000130_spg191_relaxed.cif,0.00013761222,-0.958052932218934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGa2Pt3_gen_output0_spg_191_191_struct_000130_spg191_relaxed.cif,-0.8567685,CaGa2Pt3_gen_output0_spg_191_191_struct_000130_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_Ce(SiTc2)2_gen_output2_spg_65_65_struct_000023_spg65_relaxed.cif,-9.69097e-05,-1.472364860748336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(SiTc2)2_gen_output2_spg_65_65_struct_000023_spg65_relaxed.cif,-0.53453505,Ce(SiTc2)2_gen_output2_spg_65_65_struct_000023_spg65,7.142857142857143,3.6421567954234173
CrystalFormer-alex20,formula_CaPm2NpAs4_gen_output0_spg_10_10_struct_000024_spg10_relaxed.cif,-0.0006535612,-9.489642364520698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPm2NpAs4_gen_output0_spg_10_10_struct_000024_spg10_relaxed.cif,-1.1981249,CaPm2NpAs4_gen_output0_spg_10_10_struct_000024_spg10,6.0,0.0
CrystalFormer-alex20,formula_CaTmAg_gen_output0_spg_107_107_struct_000239_spg107_relaxed.cif,-0.000939887,-0.0417737941766572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTmAg_gen_output0_spg_107_107_struct_000239_spg107_relaxed.cif,-0.23839998,CaTmAg_gen_output0_spg_107_107_struct_000239_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_CaZnGa_gen_output15_spg_62_62_struct_000066_spg62_relaxed.cif,-0.00012901798,-1.0353920878453489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZnGa_gen_output15_spg_62_62_struct_000066_spg62_relaxed.cif,-0.41675964,CaZnGa_gen_output15_spg_62_62_struct_000066_spg62,4.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_CaTeF_gen_output4_spg_2_2_struct_000063_spg2_relaxed.cif,0.002086699,-0.1543516352701125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTeF_gen_output4_spg_2_2_struct_000063_spg2_relaxed.cif,-2.7572262,CaTeF_gen_output4_spg_2_2_struct_000063_spg2,2.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_CaMgPb3O4_gen_output1_spg_36_36_struct_000058_spg36_relaxed.cif,0.0013872832,-1.0058553710161575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaMgPb3O4_gen_output1_spg_36_36_struct_000058_spg36_relaxed.cif,-1.942013,CaMgPb3O4_gen_output1_spg_36_36_struct_000058_spg36,2.4444444444444446,1.2570787221094177
CrystalFormer-alex20,formula_CaAgPb_gen_output1_spg_186_186_struct_000042_spg186_relaxed.cif,-0.0017937161,-0.0356775184686905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAgPb_gen_output1_spg_186_186_struct_000042_spg186_relaxed.cif,-0.40299487,CaAgPb_gen_output1_spg_186_186_struct_000042_spg186,5.0,2.8284271247461903
CrystalFormer-alex20,formula_CdAuIO6_gen_output2_spg_5_5_struct_000040_spg5_relaxed.cif,0.9967774,-0.8835186364706058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdAuIO6_gen_output2_spg_5_5_struct_000040_spg5_relaxed.cif,-0.55969906,CdAuIO6_gen_output2_spg_5_5_struct_000040_spg5,2.2222222222222223,1.227262335243029
CrystalFormer-alex20,formula_CdHgPb_gen_output1_spg_2_2_struct_000059_spg2_relaxed.cif,-0.00090890005,-0.0842171405139718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHgPb_gen_output1_spg_2_2_struct_000059_spg2_relaxed.cif,-0.061503105,CdHgPb_gen_output1_spg_2_2_struct_000059_spg2,9.333333333333334,2.0548046676563256
CrystalFormer-alex20,formula_CdIn_gen_output0_spg_198_198_struct_000126_spg198_relaxed.cif,-0.003179703,-0.5234981548784662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdIn_gen_output0_spg_198_198_struct_000126_spg198_relaxed.cif,-0.06264352,CdIn_gen_output0_spg_198_198_struct_000126_spg198,7.0,0.0
CrystalFormer-alex20,formula_CaAc5Sn3_gen_output2_spg_193_193_struct_000016_spg193_relaxed.cif,8.9582056e-05,-0.9672701106190308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc5Sn3_gen_output2_spg_193_193_struct_000016_spg193_relaxed.cif,-0.51081574,CaAc5Sn3_gen_output2_spg_193_193_struct_000016_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_CaAc3Sn2_gen_output0_spg_72_72_struct_000031_spg72_relaxed.cif,0.00064988434,-3.0691893655341963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc3Sn2_gen_output0_spg_72_72_struct_000031_spg72_relaxed.cif,-0.5713824,CaAc3Sn2_gen_output0_spg_72_72_struct_000031_spg72,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_CaSn_gen_output0_spg_220_220_struct_000087_spg220_relaxed.cif,-0.002210021,-0.904816487633294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn_gen_output0_spg_220_220_struct_000087_spg220_relaxed.cif,-0.49743783,CaSn_gen_output0_spg_220_220_struct_000087_spg220,2.0,0.0
CrystalFormer-alex20,formula_CdGa15_gen_output1_spg_187_187_struct_000008_spg187_relaxed.cif,-0.00049617514,-1.2160380806100826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGa15_gen_output1_spg_187_187_struct_000008_spg187_relaxed.cif,0.10806665,CdGa15_gen_output1_spg_187_187_struct_000008_spg187,12.0,0.0
CrystalFormer-alex20,formula_CaSm4Sn_gen_output6_spg_15_15_struct_000035_spg15_relaxed.cif,-0.00023747236,-1.0416607833143809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSm4Sn_gen_output6_spg_15_15_struct_000035_spg15_relaxed.cif,-0.2636733,CaSm4Sn_gen_output6_spg_15_15_struct_000035_spg15,11.0,1.4142135623730951
CrystalFormer-alex20,formula_Ca5Al2F2_gen_output0_spg_64_64_struct_000084_spg64_relaxed.cif,-0.0010213777,-1.0662794253742056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca5Al2F2_gen_output0_spg_64_64_struct_000084_spg64_relaxed.cif,-1.4368943,Ca5Al2F2_gen_output0_spg_64_64_struct_000084_spg64,1.5555555555555556,0.955813918560292
CrystalFormer-alex20,formula_CaZn2Cu3SnPO6_gen_output6_spg_1_1_struct_000063_spg1_relaxed.cif,0.99952674,-0.0913554177709136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZn2Cu3SnPO6_gen_output6_spg_1_1_struct_000063_spg1_relaxed.cif,-1.4492046,CaZn2Cu3SnPO6_gen_output6_spg_1_1_struct_000063_spg1,2.2857142857142856,0.9583148474999099
CrystalFormer-alex20,formula_CdIn2H_gen_output0_spg_129_129_struct_000085_spg129_relaxed.cif,-0.0019251406,-13.083975522316248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdIn2H_gen_output0_spg_129_129_struct_000085_spg129_relaxed.cif,0.089546695,CdIn2H_gen_output0_spg_129_129_struct_000085_spg129,1.75,1.299038105676658
CrystalFormer-alex20,formula_CaNd3SmSn3_gen_output0_spg_9_9_struct_000000_spg9_relaxed.cif,0.00042663515,-0.7781337663883381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNd3SmSn3_gen_output0_spg_9_9_struct_000000_spg9_relaxed.cif,-0.5964138,CaNd3SmSn3_gen_output0_spg_9_9_struct_000000_spg9,4.375,1.4947825928876748
CrystalFormer-alex20,formula_CaTm3Sb4_gen_output0_spg_13_13_struct_000019_spg13_relaxed.cif,0.00013872981,4.308173316059939e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTm3Sb4_gen_output0_spg_13_13_struct_000019_spg13_relaxed.cif,-1.1196014,CaTm3Sb4_gen_output0_spg_13_13_struct_000019_spg13,6.0,0.0
CrystalFormer-alex20,formula_CaYbZnCd3_gen_output3_spg_8_8_struct_000074_spg8_relaxed.cif,-0.0017694682,-8.226044710770977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaYbZnCd3_gen_output3_spg_8_8_struct_000074_spg8_relaxed.cif,-0.36003804,CaYbZnCd3_gen_output3_spg_8_8_struct_000074_spg8,6.166666666666667,3.8042374035044424
CrystalFormer-alex20,formula_CdHRh3_gen_output6_spg_221_221_struct_000016_spg221_relaxed.cif,-0.0013899282,-9.364595169390876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHRh3_gen_output6_spg_221_221_struct_000016_spg221_relaxed.cif,-0.041976184,CdHRh3_gen_output6_spg_221_221_struct_000016_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_CdGaAu_gen_output0_spg_156_156_struct_000151_spg156_relaxed.cif,-0.00036682189,-0.8343941718127869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGaAu_gen_output0_spg_156_156_struct_000151_spg156_relaxed.cif,-0.1591793,CdGaAu_gen_output0_spg_156_156_struct_000151_spg156,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_CaNi2_gen_output1_spg_227_227_struct_000035_spg227_relaxed.cif,-0.0014443472,3.0377420273025577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNi2_gen_output1_spg_227_227_struct_000035_spg227_relaxed.cif,-0.2061418,CaNi2_gen_output1_spg_227_227_struct_000035_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_CdGa_gen_output1_spg_141_141_struct_000049_spg141_relaxed.cif,-0.0011905693,-0.3003651330703439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGa_gen_output1_spg_141_141_struct_000049_spg141_relaxed.cif,0.0045092255,CdGa_gen_output1_spg_141_141_struct_000049_spg141,12.0,0.0
CrystalFormer-alex20,formula_CaTiN2_gen_output0_spg_33_33_struct_000008_spg33_relaxed.cif,5.1259995e-06,-2.965386983633389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTiN2_gen_output0_spg_33_33_struct_000008_spg33_relaxed.cif,-0.5157656,CaTiN2_gen_output0_spg_33_33_struct_000008_spg33,2.0,1.224744871391589
CrystalFormer-alex20,formula_CaCe2F8_gen_output3_spg_12_12_struct_000041_spg12_relaxed.cif,0.999576,-1.725755734982086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCe2F8_gen_output3_spg_12_12_struct_000041_spg12_relaxed.cif,-4.239103,CaCe2F8_gen_output3_spg_12_12_struct_000041_spg12,4.181818181818182,1.465865045145191
CrystalFormer-alex20,formula_Cd_gen_output5_spg_8_8_struct_000013_spg8_relaxed.cif,-0.0027915612,-0.1899818098177903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd_gen_output5_spg_8_8_struct_000013_spg8_relaxed.cif,-0.016122892,Cd_gen_output5_spg_8_8_struct_000013_spg8,6.0,0.0
CrystalFormer-alex20,formula_Cd2AuI2_gen_output0_spg_64_64_struct_000091_spg64_relaxed.cif,0.0026686825,-0.8468505058539437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2AuI2_gen_output0_spg_64_64_struct_000091_spg64_relaxed.cif,-0.3725685,Cd2AuI2_gen_output0_spg_64_64_struct_000091_spg64,2.0,1.0954451150103321
CrystalFormer-alex20,formula_Ca4Ac3Sm_gen_output1_spg_59_59_struct_000008_spg59_relaxed.cif,-0.0011409633,-5.7518981752179615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca4Ac3Sm_gen_output1_spg_59_59_struct_000008_spg59_relaxed.cif,-0.0034309179,Ca4Ac3Sm_gen_output1_spg_59_59_struct_000008_spg59,12.0,0.0
CrystalFormer-alex20,formula_CdAg3Cl5_gen_output0_spg_46_46_struct_000058_spg46_relaxed.cif,0.9979049,-0.5051496253658918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdAg3Cl5_gen_output0_spg_46_46_struct_000058_spg46_relaxed.cif,-0.90051246,CdAg3Cl5_gen_output0_spg_46_46_struct_000058_spg46,2.2222222222222223,0.628539361054709
CrystalFormer-alex20,formula_Cd2HgAu_gen_output1_spg_44_44_struct_000061_spg44_relaxed.cif,-0.00015154481,-0.0146770851851596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2HgAu_gen_output1_spg_44_44_struct_000061_spg44_relaxed.cif,-0.101312034,Cd2HgAu_gen_output1_spg_44_44_struct_000061_spg44,8.0,1.4142135623730951
CrystalFormer-alex20,formula_Ca3Y2Cd3_gen_output0_spg_47_47_struct_000044_spg47_relaxed.cif,-0.00044774637,-0.3231077303447456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3Y2Cd3_gen_output0_spg_47_47_struct_000044_spg47_relaxed.cif,-0.25343716,Ca3Y2Cd3_gen_output0_spg_47_47_struct_000044_spg47,9.0,1.7320508075688772
CrystalFormer-alex20,formula_CdPt_gen_output0_spg_186_186_struct_000082_spg186_relaxed.cif,-0.00073078275,-0.7128332341907858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdPt_gen_output0_spg_186_186_struct_000082_spg186_relaxed.cif,-0.21725,CdPt_gen_output0_spg_186_186_struct_000082_spg186,10.0,0.0
CrystalFormer-alex20,formula_CdSiGe4_gen_output5_spg_63_63_struct_000093_spg63_relaxed.cif,0.0004510805,-0.6645402910982612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdSiGe4_gen_output5_spg_63_63_struct_000093_spg63_relaxed.cif,0.19621626,CdSiGe4_gen_output5_spg_63_63_struct_000093_spg63,5.666666666666667,1.1055415967851332
CrystalFormer-alex20,formula_CaTe4Pd3_gen_output0_spg_223_223_struct_000060_spg223_relaxed.cif,0.00077332556,-2.4424430365911847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTe4Pd3_gen_output0_spg_223_223_struct_000060_spg223_relaxed.cif,-0.8735155,CaTe4Pd3_gen_output0_spg_223_223_struct_000060_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_CaInFe_gen_output3_spg_74_74_struct_000076_spg74_relaxed.cif,-0.0021313876,-0.1148266442375189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaInFe_gen_output3_spg_74_74_struct_000076_spg74_relaxed.cif,0.029013619,CaInFe_gen_output3_spg_74_74_struct_000076_spg74,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_Ca3NdPt2_gen_output0_spg_26_26_struct_000052_spg26_relaxed.cif,-0.0016462281,-0.1589528099313257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3NdPt2_gen_output0_spg_26_26_struct_000052_spg26_relaxed.cif,-0.8096304,Ca3NdPt2_gen_output0_spg_26_26_struct_000052_spg26,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Ca5(CdGe)2_gen_output0_spg_64_64_struct_000015_spg64_relaxed.cif,-0.0013023764,-0.4615356180951641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca5(CdGe)2_gen_output0_spg_64_64_struct_000015_spg64_relaxed.cif,-0.52836084,Ca5(CdGe)2_gen_output0_spg_64_64_struct_000015_spg64,4.666666666666667,2.0548046676563256
CrystalFormer-alex20,formula_Cd(HgCl)4_gen_output0_spg_81_81_struct_000005_spg81_relaxed.cif,0.0012660436,-0.7750095307753855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd(HgCl)4_gen_output0_spg_81_81_struct_000005_spg81_relaxed.cif,-0.91224456,Cd(HgCl)4_gen_output0_spg_81_81_struct_000005_spg81,1.7777777777777777,0.9162456945817024
CrystalFormer-alex20,formula_CaF3_gen_output10_spg_63_63_struct_000071_spg63_relaxed.cif,1.0001179,-4.654665172670177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaF3_gen_output10_spg_63_63_struct_000071_spg63_relaxed.cif,-3.110148,CaF3_gen_output10_spg_63_63_struct_000071_spg63,4.0,2.449489742783178
CrystalFormer-alex20,formula_Cd2HgF6_gen_output0_spg_136_136_struct_000037_spg136_relaxed.cif,0.99856496,-6.175194575771714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2HgF6_gen_output0_spg_136_136_struct_000037_spg136_relaxed.cif,-2.2095282,Cd2HgF6_gen_output0_spg_136_136_struct_000037_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_CaDyAlZn_gen_output4_spg_216_216_struct_000041_spg216_relaxed.cif,-0.0005079545,-1.7049321099425573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaDyAlZn_gen_output4_spg_216_216_struct_000041_spg216_relaxed.cif,-0.29183912,CaDyAlZn_gen_output4_spg_216_216_struct_000041_spg216,8.0,0.0
CrystalFormer-alex20,formula_CaZnIr_gen_output0_spg_72_72_struct_000065_spg72_relaxed.cif,-0.00076799095,8.012511792045196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZnIr_gen_output0_spg_72_72_struct_000065_spg72_relaxed.cif,-0.45409694,CaZnIr_gen_output0_spg_72_72_struct_000065_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Cd2Pb4S3_gen_output0_spg_46_46_struct_000009_spg46_relaxed.cif,0.96936774,-1.5251102201107969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2Pb4S3_gen_output0_spg_46_46_struct_000009_spg46_relaxed.cif,-0.57950914,Cd2Pb4S3_gen_output0_spg_46_46_struct_000009_spg46,3.5555555555555554,1.7069212773041351
CrystalFormer-alex20,formula_CaPmAlZn_gen_output6_spg_216_216_struct_000044_spg216_relaxed.cif,-0.0005694404,1.2615009994709733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPmAlZn_gen_output6_spg_216_216_struct_000044_spg216_relaxed.cif,-0.2883122,CaPmAlZn_gen_output6_spg_216_216_struct_000044_spg216,8.0,0.0
CrystalFormer-alex20,formula_CaCu2PN4_gen_output0_spg_121_121_struct_000145_spg121_relaxed.cif,0.0012116954,-2.466901369863461e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCu2PN4_gen_output0_spg_121_121_struct_000145_spg121_relaxed.cif,-0.4949407,CaCu2PN4_gen_output0_spg_121_121_struct_000145_spg121,3.0,2.345207879911715
CrystalFormer-alex20,formula_CdSi_gen_output0_spg_19_19_struct_000125_spg19_relaxed.cif,-0.0016469583,-0.2753322488714306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdSi_gen_output0_spg_19_19_struct_000125_spg19_relaxed.cif,0.15633488,CdSi_gen_output0_spg_19_19_struct_000125_spg19,2.5,0.8660254037844386
CrystalFormer-alex20,formula_CaTb(TmSe2)2_gen_output0_spg_10_10_struct_000238_spg10_relaxed.cif,-3.8035214e-05,-0.1335552003793386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTb(TmSe2)2_gen_output0_spg_10_10_struct_000238_spg10_relaxed.cif,-2.022608,CaTb(TmSe2)2_gen_output0_spg_10_10_struct_000238_spg10,6.0,0.0
CrystalFormer-alex20,formula_CaY3Sn5_gen_output1_spg_193_193_struct_000076_spg193_relaxed.cif,0.00022673234,-0.880303504465394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaY3Sn5_gen_output1_spg_193_193_struct_000076_spg193_relaxed.cif,-0.68396926,CaY3Sn5_gen_output1_spg_193_193_struct_000076_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_Ca3YGa2_gen_output0_spg_26_26_struct_000030_spg26_relaxed.cif,-0.001668863,-0.016996908195088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3YGa2_gen_output0_spg_26_26_struct_000030_spg26_relaxed.cif,-0.3798818,Ca3YGa2_gen_output0_spg_26_26_struct_000030_spg26,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_CaSn8_gen_output17_spg_139_139_struct_000018_spg139_relaxed.cif,0.00037257373,-0.3443997320718126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn8_gen_output17_spg_139_139_struct_000018_spg139_relaxed.cif,-0.12930432,CaSn8_gen_output17_spg_139_139_struct_000018_spg139,12.0,0.0
CrystalFormer-alex20,formula_CaGaPt_gen_output1_spg_62_62_struct_000036_spg62_relaxed.cif,-0.0012353361,-6.703799861166826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGaPt_gen_output1_spg_62_62_struct_000036_spg62_relaxed.cif,-0.9187771,CaGaPt_gen_output1_spg_62_62_struct_000036_spg62,6.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_Cd16In_gen_output0_spg_162_162_struct_000007_spg162_relaxed.cif,-0.0026024058,-0.8423029292004025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd16In_gen_output0_spg_162_162_struct_000007_spg162_relaxed.cif,-0.044501245,Cd16In_gen_output0_spg_162_162_struct_000007_spg162,7.529411764705882,2.2259868151087647
CrystalFormer-alex20,formula_CaSm(SnO4)2_gen_output1_spg_82_82_struct_000038_spg82_relaxed.cif,0.9929147,-2.6220975039100067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSm(SnO4)2_gen_output1_spg_82_82_struct_000038_spg82_relaxed.cif,-2.295023,CaSm(SnO4)2_gen_output1_spg_82_82_struct_000038_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_CaSmTh_gen_output0_spg_129_129_struct_000080_spg129_relaxed.cif,-0.00042182207,-3.3882825445194753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSmTh_gen_output0_spg_129_129_struct_000080_spg129_relaxed.cif,0.05362895,CaSmTh_gen_output0_spg_129_129_struct_000080_spg129,10.666666666666666,1.8856180831641267
CrystalFormer-alex20,formula_CaErTm14_gen_output3_spg_38_38_struct_000011_spg38_relaxed.cif,-0.00063887984,-0.0095825744873365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaErTm14_gen_output3_spg_38_38_struct_000011_spg38_relaxed.cif,0.013750628,CaErTm14_gen_output3_spg_38_38_struct_000011_spg38,12.0,0.0
CrystalFormer-alex20,formula_CdHg(PbS2)2_gen_output0_spg_42_42_struct_000020_spg42_relaxed.cif,0.97729313,-0.835589525560248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHg(PbS2)2_gen_output0_spg_42_42_struct_000020_spg42_relaxed.cif,-0.6542514,CdHg(PbS2)2_gen_output0_spg_42_42_struct_000020_spg42,3.0,1.0
CrystalFormer-alex20,formula_Ca5(AlSn)2_gen_output0_spg_64_64_struct_000053_spg64_relaxed.cif,0.0006384477,-1.2686654719982684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca5(AlSn)2_gen_output0_spg_64_64_struct_000053_spg64_relaxed.cif,-0.49883777,Ca5(AlSn)2_gen_output0_spg_64_64_struct_000053_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Cd2In_gen_output9_spg_62_62_struct_000068_spg62_relaxed.cif,-0.0034406446,-7.505730560618854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2In_gen_output9_spg_62_62_struct_000068_spg62_relaxed.cif,-0.010892466,Cd2In_gen_output9_spg_62_62_struct_000068_spg62,11.0,0.816496580927726
CrystalFormer-alex20,formula_CaAcMnCoRhO6_gen_output0_spg_1_1_struct_000078_spg1_relaxed.cif,0.998348,-0.0992971824435886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcMnCoRhO6_gen_output0_spg_1_1_struct_000078_spg1_relaxed.cif,-2.1408858,CaAcMnCoRhO6_gen_output0_spg_1_1_struct_000078_spg1,2.5454545454545454,1.0756508696544755
CrystalFormer-alex20,formula_Ca3Sn4Pd3_gen_output0_spg_220_220_struct_000042_spg220_relaxed.cif,0.0004171431,7.907955327878216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3Sn4Pd3_gen_output0_spg_220_220_struct_000042_spg220_relaxed.cif,-0.7735486,Ca3Sn4Pd3_gen_output0_spg_220_220_struct_000042_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_CaGeOsO6_gen_output0_spg_163_163_struct_000034_spg163_relaxed.cif,0.002918046,9.918895625443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGeOsO6_gen_output0_spg_163_163_struct_000034_spg163_relaxed.cif,-2.185516,CaGeOsO6_gen_output0_spg_163_163_struct_000034_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Cd3Hg2_gen_output0_spg_220_220_struct_000084_spg220_relaxed.cif,-0.0011912808,-0.5486768255990642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3Hg2_gen_output0_spg_220_220_struct_000084_spg220_relaxed.cif,-0.03691423,Cd3Hg2_gen_output0_spg_220_220_struct_000084_spg220,5.4,0.48989794855663565
CrystalFormer-alex20,formula_CaInO4_gen_output0_spg_88_88_struct_000031_spg88_relaxed.cif,0.005656466,-1.3955782728909405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaInO4_gen_output0_spg_88_88_struct_000031_spg88_relaxed.cif,-1.7466463,CaInO4_gen_output0_spg_88_88_struct_000031_spg88,6.0,1.4142135623730951
CrystalFormer-alex20,formula_CdPSe2_gen_output1_spg_4_4_struct_000031_spg4_relaxed.cif,1.0000254,-0.8769298906996157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdPSe2_gen_output1_spg_4_4_struct_000031_spg4_relaxed.cif,-0.3620016,CdPSe2_gen_output1_spg_4_4_struct_000031_spg4,2.0,1.224744871391589
CrystalFormer-alex20,formula_CdGaPt2_gen_output0_spg_59_59_struct_000034_spg59_relaxed.cif,-0.00018667802,-4.9056028151762564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGaPt2_gen_output0_spg_59_59_struct_000034_spg59_relaxed.cif,-0.49130788,CdGaPt2_gen_output0_spg_59_59_struct_000034_spg59,5.5,1.6583123951777
CrystalFormer-alex20,formula_Cd2InH3_gen_output0_spg_167_167_struct_000062_spg167_relaxed.cif,-0.0035061948,-20.27656656541569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2InH3_gen_output0_spg_167_167_struct_000062_spg167_relaxed.cif,0.28884166,Cd2InH3_gen_output0_spg_167_167_struct_000062_spg167,4.0,1.0
CrystalFormer-alex20,formula_CaEr5Tl3_gen_output2_spg_193_193_struct_000001_spg193_relaxed.cif,-0.0012125485,-3.5546688763989586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaEr5Tl3_gen_output2_spg_193_193_struct_000001_spg193_relaxed.cif,-0.2606315,CaEr5Tl3_gen_output2_spg_193_193_struct_000001_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_CaAc5Sc6_gen_output1_spg_71_71_struct_000015_spg71_relaxed.cif,-0.00081094727,-8.343978913584006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc5Sc6_gen_output1_spg_71_71_struct_000015_spg71_relaxed.cif,0.0960789,CaAc5Sc6_gen_output1_spg_71_71_struct_000015_spg71,8.0,0.0
CrystalFormer-alex20,formula_Ca5F4_gen_output0_spg_87_87_struct_000078_spg87_relaxed.cif,-0.0005358942,-1.619928235319351e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca5F4_gen_output0_spg_87_87_struct_000078_spg87_relaxed.cif,-2.8414679,Ca5F4_gen_output0_spg_87_87_struct_000078_spg87,4.222222222222222,3.456966485800899
CrystalFormer-alex20,formula_CaAcSc_gen_output15_spg_62_62_struct_000078_spg62_relaxed.cif,-0.0007229075,-0.3895650077585383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcSc_gen_output15_spg_62_62_struct_000078_spg62_relaxed.cif,0.02606666,CaAcSc_gen_output15_spg_62_62_struct_000078_spg62,7.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ce2Al6Pt_gen_output5_spg_164_164_struct_000025_spg164_relaxed.cif,0.00051240623,-9.719014840465593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce2Al6Pt_gen_output5_spg_164_164_struct_000025_spg164_relaxed.cif,-0.6846328,Ce2Al6Pt_gen_output5_spg_164_164_struct_000025_spg164,5.333333333333333,3.681787005729087
CrystalFormer-alex20,formula_CdInIrF6_gen_output0_spg_163_163_struct_000118_spg163_relaxed.cif,0.48575488,-1.156895728926404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdInIrF6_gen_output0_spg_163_163_struct_000118_spg163_relaxed.cif,-2.08532,CdInIrF6_gen_output0_spg_163_163_struct_000118_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_CaZn7Au5_gen_output0_spg_44_44_struct_000002_spg44_relaxed.cif,-0.00036521256,-0.7285995692421398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZn7Au5_gen_output0_spg_44_44_struct_000002_spg44_relaxed.cif,-0.32187954,CaZn7Au5_gen_output0_spg_44_44_struct_000002_spg44,6.615384615384615,1.5461347109416754
CrystalFormer-alex20,formula_CaTeO3_gen_output0_spg_161_161_struct_000090_spg161_relaxed.cif,0.999074,-0.4591586528510093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTeO3_gen_output0_spg_161_161_struct_000090_spg161_relaxed.cif,-2.3581848,CaTeO3_gen_output0_spg_161_161_struct_000090_spg161,1.8,0.9797958971132713
CrystalFormer-alex20,formula_CdHgO3_gen_output1_spg_148_148_struct_000081_spg148_relaxed.cif,0.0013451278,-0.9322590669100632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHgO3_gen_output1_spg_148_148_struct_000081_spg148_relaxed.cif,-0.69669163,CdHgO3_gen_output1_spg_148_148_struct_000081_spg148,4.8,0.9797958971132713
CrystalFormer-alex20,formula_CaAl2C_gen_output1_spg_44_44_struct_000086_spg44_relaxed.cif,0.0040538795,-1.2201866139500957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAl2C_gen_output1_spg_44_44_struct_000086_spg44_relaxed.cif,-0.16710682,CaAl2C_gen_output1_spg_44_44_struct_000086_spg44,2.0,1.224744871391589
CrystalFormer-alex20,formula_Ca3SnTe4_gen_output2_spg_65_65_struct_000054_spg65_relaxed.cif,1.0006214,-9.904950477757793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3SnTe4_gen_output2_spg_65_65_struct_000054_spg65_relaxed.cif,-1.4012729,Ca3SnTe4_gen_output2_spg_65_65_struct_000054_spg65,6.0,0.0
CrystalFormer-alex20,formula_Ca5AcNd2_gen_output0_spg_31_31_struct_000022_spg31_relaxed.cif,-0.00079665333,8.588081334439483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca5AcNd2_gen_output0_spg_31_31_struct_000022_spg31_relaxed.cif,0.013936862,Ca5AcNd2_gen_output0_spg_31_31_struct_000022_spg31,11.75,0.4330127018922193
CrystalFormer-alex20,formula_CaRh3C_gen_output11_spg_221_221_struct_000036_spg221_relaxed.cif,-0.0013696253,-1.1666677681437287e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaRh3C_gen_output11_spg_221_221_struct_000036_spg221_relaxed.cif,-0.28359976,CaRh3C_gen_output11_spg_221_221_struct_000036_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_CaHoMgPd2_gen_output0_spg_119_119_struct_000069_spg119_relaxed.cif,-0.0018816367,-0.082398785062286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaHoMgPd2_gen_output0_spg_119_119_struct_000069_spg119_relaxed.cif,-0.7026013,CaHoMgPd2_gen_output0_spg_119_119_struct_000069_spg119,5.2,1.4696938456699067
CrystalFormer-alex20,formula_Cd2Ir_gen_output0_spg_205_205_struct_000016_spg205_relaxed.cif,-0.0009210445,1.229826138027758e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2Ir_gen_output0_spg_205_205_struct_000016_spg205_relaxed.cif,0.01676765,Cd2Ir_gen_output0_spg_205_205_struct_000016_spg205,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ce(ThOs3)2_gen_output5_spg_191_191_struct_000012_spg191_relaxed.cif,0.00034738332,-0.99825883995901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(ThOs3)2_gen_output5_spg_191_191_struct_000012_spg191_relaxed.cif,-0.31363344,Ce(ThOs3)2_gen_output5_spg_191_191_struct_000012_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ca6ZnGa2_gen_output2_spg_189_189_struct_000064_spg189_relaxed.cif,-0.0025996864,-1.7350129527351392e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca6ZnGa2_gen_output2_spg_189_189_struct_000064_spg189_relaxed.cif,-0.28584027,Ca6ZnGa2_gen_output2_spg_189_189_struct_000064_spg189,6.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ca4SiSbF_gen_output9_spg_63_63_struct_000057_spg63_relaxed.cif,0.99964094,-1.6322132965681937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca4SiSbF_gen_output9_spg_63_63_struct_000057_spg63_relaxed.cif,-1.5867424,Ca4SiSbF_gen_output9_spg_63_63_struct_000057_spg63,3.2857142857142856,2.1852940772540506
CrystalFormer-alex20,formula_CaYbZn_gen_output0_spg_107_107_struct_000169_spg107_relaxed.cif,-0.0004555881,-6.37931552763731e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaYbZn_gen_output0_spg_107_107_struct_000169_spg107_relaxed.cif,-0.19517401,CaYbZn_gen_output0_spg_107_107_struct_000169_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_CdGa5_gen_output1_spg_65_65_struct_000079_spg65_relaxed.cif,-0.00029478222,-0.2740552937138229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGa5_gen_output1_spg_65_65_struct_000079_spg65_relaxed.cif,0.078006,CdGa5_gen_output1_spg_65_65_struct_000079_spg65,12.0,0.0
CrystalFormer-alex20,formula_CaRhPbO6_gen_output0_spg_163_163_struct_000056_spg163_relaxed.cif,-0.0009142831,-3.410694338893674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaRhPbO6_gen_output0_spg_163_163_struct_000056_spg163_relaxed.cif,-1.6790339,CaRhPbO6_gen_output0_spg_163_163_struct_000056_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_CaPmNdS4_gen_output1_spg_74_74_struct_000010_spg74_relaxed.cif,0.9992125,-1.9626625082328386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPmNdS4_gen_output1_spg_74_74_struct_000010_spg74_relaxed.cif,-2.3501945,CaPmNdS4_gen_output1_spg_74_74_struct_000010_spg74,5.142857142857143,0.8329931278350428
CrystalFormer-alex20,formula_Cd3GaPd_gen_output14_spg_62_62_struct_000048_spg62_relaxed.cif,0.00052148104,-0.6955418857799497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3GaPd_gen_output14_spg_62_62_struct_000048_spg62_relaxed.cif,-0.24189739,Cd3GaPd_gen_output14_spg_62_62_struct_000048_spg62,5.8,3.249615361854384
CrystalFormer-alex20,formula_CaAcF6_gen_output0_spg_148_148_struct_000059_spg148_relaxed.cif,0.0021165349,-0.026335662162563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcF6_gen_output0_spg_148_148_struct_000059_spg148_relaxed.cif,-3.8926995,CaAcF6_gen_output0_spg_148_148_struct_000059_spg148,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Ce2Be4GePt3_gen_output0_spg_115_115_struct_000056_spg115_relaxed.cif,-0.0007812157,-0.3273256552604542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce2Be4GePt3_gen_output0_spg_115_115_struct_000056_spg115_relaxed.cif,-0.7767558,Ce2Be4GePt3_gen_output0_spg_115_115_struct_000056_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_CaPmTlGa_gen_output1_spg_99_99_struct_000032_spg99_relaxed.cif,-0.0015700981,-9.110916140148925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPmTlGa_gen_output1_spg_99_99_struct_000032_spg99_relaxed.cif,-0.4703301,CaPmTlGa_gen_output1_spg_99_99_struct_000032_spg99,8.0,0.0
CrystalFormer-alex20,formula_CaTbIn_gen_output1_spg_194_194_struct_000040_spg194_relaxed.cif,-0.0012399517,3.3631798652902215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTbIn_gen_output1_spg_194_194_struct_000040_spg194_relaxed.cif,-0.34130427,CaTbIn_gen_output1_spg_194_194_struct_000040_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_CaMg(InI3)2_gen_output0_spg_146_146_struct_000021_spg146_relaxed.cif,0.998469,-0.0108382550899708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaMg(InI3)2_gen_output0_spg_146_146_struct_000021_spg146_relaxed.cif,-1.0554934,CaMg(InI3)2_gen_output0_spg_146_146_struct_000021_spg146,3.6,1.9595917942265426
CrystalFormer-alex20,formula_CaYInI6_gen_output0_spg_163_163_struct_000078_spg163_relaxed.cif,0.99991083,-6.850975724390266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaYInI6_gen_output0_spg_163_163_struct_000078_spg163_relaxed.cif,-1.4091862,CaYInI6_gen_output0_spg_163_163_struct_000078_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_CaTi3(CO3)4_gen_output0_spg_155_155_struct_000049_spg155_relaxed.cif,0.0019305646,-6.849297863876885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTi3(CO3)4_gen_output0_spg_155_155_struct_000049_spg155_relaxed.cif,-2.4491503,CaTi3(CO3)4_gen_output0_spg_155_155_struct_000049_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Ce(Tm4Os3)2_gen_output4_spg_148_148_struct_000013_spg148_relaxed.cif,-0.00034832582,-9.106923180895889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(Tm4Os3)2_gen_output4_spg_148_148_struct_000013_spg148_relaxed.cif,-0.34965202,Ce(Tm4Os3)2_gen_output4_spg_148_148_struct_000013_spg148,6.4,1.3564659966250538
CrystalFormer-alex20,formula_Cd2GaSn2_gen_output6_spg_194_194_struct_000095_spg194_relaxed.cif,-0.0009813905,-0.4485761690637573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2GaSn2_gen_output6_spg_194_194_struct_000095_spg194_relaxed.cif,-0.037165478,Cd2GaSn2_gen_output6_spg_194_194_struct_000095_spg194,6.0,3.40587727318528
CrystalFormer-alex20,formula_CaSn2Hg5_gen_output1_spg_10_10_struct_000096_spg10_relaxed.cif,-0.0009365678,-0.3611448024222164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn2Hg5_gen_output1_spg_10_10_struct_000096_spg10_relaxed.cif,-0.20821969,CaSn2Hg5_gen_output1_spg_10_10_struct_000096_spg10,10.0,0.0
CrystalFormer-alex20,formula_Cd7Hg_gen_output0_spg_200_200_struct_000027_spg200_relaxed.cif,-0.0018847659,-0.5314966449052755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd7Hg_gen_output0_spg_200_200_struct_000027_spg200_relaxed.cif,-0.040636227,Cd7Hg_gen_output0_spg_200_200_struct_000027_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_CdIn7_gen_output2_spg_140_140_struct_000084_spg140_relaxed.cif,-0.0013811812,-0.4059499848083122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdIn7_gen_output2_spg_140_140_struct_000084_spg140_relaxed.cif,-0.038115084,CdIn7_gen_output2_spg_140_140_struct_000084_spg140,7.5,3.2015621187164243
CrystalFormer-alex20,formula_Ce(Y3Se4)2_gen_output51_spg_225_225_struct_000000_spg225_relaxed.cif,-0.0019993223,-1.1753991403518913e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(Y3Se4)2_gen_output51_spg_225_225_struct_000000_spg225_relaxed.cif,-2.1399817,Ce(Y3Se4)2_gen_output51_spg_225_225_struct_000000_spg225,5.6,0.48989794855663565
CrystalFormer-alex20,formula_CaAl6_gen_output0_spg_125_125_struct_000009_spg125_relaxed.cif,-0.00020402297,-1.0332984220680702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAl6_gen_output0_spg_125_125_struct_000009_spg125_relaxed.cif,-0.15694733,CaAl6_gen_output0_spg_125_125_struct_000009_spg125,5.428571428571429,2.7180425129200643
CrystalFormer-alex20,formula_Ca5(SmSn)4_gen_output0_spg_87_87_struct_000046_spg87_relaxed.cif,-0.00043012947,1.203612431317035e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca5(SmSn)4_gen_output0_spg_87_87_struct_000046_spg87_relaxed.cif,-0.58158046,Ca5(SmSn)4_gen_output0_spg_87_87_struct_000046_spg87,5.538461538461538,1.8652854850741758
CrystalFormer-alex20,formula_CaInPt_gen_output13_spg_62_62_struct_000023_spg62_relaxed.cif,-0.0021008104,-8.555668347328874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaInPt_gen_output13_spg_62_62_struct_000023_spg62_relaxed.cif,-0.82673943,CaInPt_gen_output13_spg_62_62_struct_000023_spg62,6.0,2.8284271247461903
CrystalFormer-alex20,formula_CaSmAgRh_gen_output0_spg_99_99_struct_000041_spg99_relaxed.cif,-0.0005232431,-0.0478659661908243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSmAgRh_gen_output0_spg_99_99_struct_000041_spg99_relaxed.cif,-0.47013706,CaSmAgRh_gen_output0_spg_99_99_struct_000041_spg99,8.25,2.8613807855648994
CrystalFormer-alex20,formula_CaCuH7Pt_gen_output0_spg_7_7_struct_000083_spg7_relaxed.cif,0.0009106174,-0.5701754634607943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCuH7Pt_gen_output0_spg_7_7_struct_000083_spg7_relaxed.cif,-0.35076723,CaCuH7Pt_gen_output0_spg_7_7_struct_000083_spg7,2.5,1.857417562100671
CrystalFormer-alex20,formula_CdGaHg2_gen_output0_spg_11_11_struct_000086_spg11_relaxed.cif,-0.00085096434,-0.1789636024704919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGaHg2_gen_output0_spg_11_11_struct_000086_spg11_relaxed.cif,-0.046421453,CdGaHg2_gen_output0_spg_11_11_struct_000086_spg11,6.25,1.299038105676658
CrystalFormer-alex20,formula_CaAc3_gen_output11_spg_221_221_struct_000013_spg221_relaxed.cif,-0.0003079027,6.82084388839204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc3_gen_output11_spg_221_221_struct_000013_spg221_relaxed.cif,-0.007100314,CaAc3_gen_output11_spg_221_221_struct_000013_spg221,12.0,0.0
CrystalFormer-alex20,formula_CaPm7Te8_gen_output8_spg_166_166_struct_000023_spg166_relaxed.cif,0.001821164,-0.1557037009140391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPm7Te8_gen_output8_spg_166_166_struct_000023_spg166_relaxed.cif,-1.5912555,CaPm7Te8_gen_output8_spg_166_166_struct_000023_spg166,6.0,0.0
CrystalFormer-alex20,formula_CaGa2_gen_output0_spg_141_141_struct_000033_spg141_relaxed.cif,-0.0015187673,4.91554314820619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGa2_gen_output0_spg_141_141_struct_000033_spg141_relaxed.cif,-0.50114393,CaGa2_gen_output0_spg_141_141_struct_000033_spg141,6.0,4.242640687119285
CrystalFormer-alex20,formula_CaH6IrPb2_gen_output5_spg_164_164_struct_000052_spg164_relaxed.cif,0.9968363,-1.5299791508334364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaH6IrPb2_gen_output5_spg_164_164_struct_000052_spg164_relaxed.cif,-0.36119097,CaH6IrPb2_gen_output5_spg_164_164_struct_000052_spg164,3.6,3.32264954516723
CrystalFormer-alex20,formula_CaAc3(ScSe3)2_gen_output8_spg_12_12_struct_000027_spg12_relaxed.cif,0.998567,-1.6070953517861886e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc3(ScSe3)2_gen_output8_spg_12_12_struct_000027_spg12_relaxed.cif,-2.1081371,CaAc3(ScSe3)2_gen_output8_spg_12_12_struct_000027_spg12,4.5,1.5
CrystalFormer-alex20,formula_CaSn3_gen_output3_spg_221_221_struct_000079_spg221_relaxed.cif,0.00068037584,-8.919646976337156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn3_gen_output3_spg_221_221_struct_000079_spg221_relaxed.cif,-0.3752544,CaSn3_gen_output3_spg_221_221_struct_000079_spg221,12.0,0.0
CrystalFormer-alex20,formula_CaErZn_gen_output1_spg_107_107_struct_000009_spg107_relaxed.cif,-0.00081570446,-0.0519134807516609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaErZn_gen_output1_spg_107_107_struct_000009_spg107_relaxed.cif,-0.19296744,CaErZn_gen_output1_spg_107_107_struct_000009_spg107,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Ce10PbS6_gen_output0_spg_162_162_struct_000056_spg162_relaxed.cif,0.00040185824,-2.9152825348507293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce10PbS6_gen_output0_spg_162_162_struct_000056_spg162_relaxed.cif,-1.5059291,Ce10PbS6_gen_output0_spg_162_162_struct_000056_spg162,6.823529411764706,1.4239668749306125
CrystalFormer-alex20,formula_CaScPd2_gen_output0_spg_6_6_struct_000007_spg6_relaxed.cif,-0.001566425,-0.2982019623729943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaScPd2_gen_output0_spg_6_6_struct_000007_spg6_relaxed.cif,-0.8111502,CaScPd2_gen_output0_spg_6_6_struct_000007_spg6,8.0,1.0
CrystalFormer-alex20,formula_CaSnH6Ir_gen_output0_spg_7_7_struct_000085_spg7_relaxed.cif,0.998724,-3.144126607400404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSnH6Ir_gen_output0_spg_7_7_struct_000085_spg7_relaxed.cif,-0.3971303,CaSnH6Ir_gen_output0_spg_7_7_struct_000085_spg7,1.4444444444444444,0.8314794192830981
CrystalFormer-alex20,formula_CaCd2Ga_gen_output0_spg_25_25_struct_000080_spg25_relaxed.cif,7.5511634e-05,-1.0852102232954923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCd2Ga_gen_output0_spg_25_25_struct_000080_spg25_relaxed.cif,-0.3349768,CaCd2Ga_gen_output0_spg_25_25_struct_000080_spg25,9.5,0.8660254037844386
CrystalFormer-alex20,formula_CaCdNi10_gen_output0_spg_47_47_struct_000006_spg47_relaxed.cif,-0.0005896911,-0.9090131995437292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCdNi10_gen_output0_spg_47_47_struct_000006_spg47_relaxed.cif,-0.015896276,CaCdNi10_gen_output0_spg_47_47_struct_000006_spg47,7.0,1.0
CrystalFormer-alex20,formula_CaTb(ZnGe)2_gen_output0_spg_164_164_struct_000045_spg164_relaxed.cif,-0.0015595704,5.081450743347447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTb(ZnGe)2_gen_output0_spg_164_164_struct_000045_spg164_relaxed.cif,-0.6081331,CaTb(ZnGe)2_gen_output0_spg_164_164_struct_000045_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_CaGePb_gen_output17_spg_62_62_struct_000033_spg62_relaxed.cif,-0.0022054985,-6.377218434340542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGePb_gen_output17_spg_62_62_struct_000033_spg62_relaxed.cif,-0.40868318,CaGePb_gen_output17_spg_62_62_struct_000033_spg62,5.333333333333333,1.247219128924647
CrystalFormer-alex20,formula_CdGaHg_gen_output0_spg_9_9_struct_000013_spg9_relaxed.cif,-0.0010940842,-0.4382733778056125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGaHg_gen_output0_spg_9_9_struct_000013_spg9_relaxed.cif,-0.011370689,CdGaHg_gen_output0_spg_9_9_struct_000013_spg9,4.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_CaAlZn_gen_output2_spg_187_187_struct_000043_spg187_relaxed.cif,-0.0014708303,-1.3967494690080746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAlZn_gen_output2_spg_187_187_struct_000043_spg187_relaxed.cif,-0.31102616,CaAlZn_gen_output2_spg_187_187_struct_000043_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Cd2SnTe4_gen_output0_spg_111_111_struct_000016_spg111_relaxed.cif,0.9998659,1.4611478910037138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2SnTe4_gen_output0_spg_111_111_struct_000016_spg111_relaxed.cif,-0.46273768,Cd2SnTe4_gen_output0_spg_111_111_struct_000016_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Ca3SnH3_gen_output8_spg_63_63_struct_000074_spg63_relaxed.cif,0.99601173,-2.849953087264678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3SnH3_gen_output8_spg_63_63_struct_000074_spg63_relaxed.cif,-0.71378946,Ca3SnH3_gen_output8_spg_63_63_struct_000074_spg63,3.0,0.9258200997725514
CrystalFormer-alex20,formula_CaNbGe2Mo_gen_output0_spg_119_119_struct_000054_spg119_relaxed.cif,0.0011593439,-5.113550081280872e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNbGe2Mo_gen_output0_spg_119_119_struct_000054_spg119_relaxed.cif,-0.45800358,CaNbGe2Mo_gen_output0_spg_119_119_struct_000054_spg119,6.8,1.469693845669907
CrystalFormer-alex20,formula_CaPrTm_gen_output1_spg_156_156_struct_000030_spg156_relaxed.cif,-0.001246918,-2.5153369586479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPrTm_gen_output1_spg_156_156_struct_000030_spg156_relaxed.cif,0.023770213,CaPrTm_gen_output1_spg_156_156_struct_000030_spg156,11.0,1.4142135623730951
CrystalFormer-alex20,formula_CaOsO4_gen_output0_spg_82_82_struct_000045_spg82_relaxed.cif,-0.0019473135,-0.691324356139391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaOsO4_gen_output0_spg_82_82_struct_000045_spg82_relaxed.cif,-2.3113964,CaOsO4_gen_output0_spg_82_82_struct_000045_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_CaGe3F3_gen_output0_spg_176_176_struct_000187_spg176_relaxed.cif,0.0031218678,-1.6935102179379375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGe3F3_gen_output0_spg_176_176_struct_000187_spg176_relaxed.cif,-1.9844395,CaGe3F3_gen_output0_spg_176_176_struct_000187_spg176,1.2857142857142858,0.6998542122237652
CrystalFormer-alex20,formula_CaSn4_gen_output0_spg_229_229_struct_000097_spg229_relaxed.cif,0.0004956275,-3.420080826465555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn4_gen_output0_spg_229_229_struct_000097_spg229_relaxed.cif,0.03523931,CaSn4_gen_output0_spg_229_229_struct_000097_spg229,3.2,2.4
CrystalFormer-alex20,formula_CaBe2F6_gen_output7_spg_15_15_struct_000045_spg15_relaxed.cif,1.001472,-0.218229847619375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaBe2F6_gen_output7_spg_15_15_struct_000045_spg15_relaxed.cif,-3.7618225,CaBe2F6_gen_output7_spg_15_15_struct_000045_spg15,2.4444444444444446,1.7069212773041351
CrystalFormer-alex20,formula_CaThCu3_gen_output7_spg_63_63_struct_000018_spg63_relaxed.cif,-0.00020892546,-0.6884244709981223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaThCu3_gen_output7_spg_63_63_struct_000018_spg63_relaxed.cif,-0.19041839,CaThCu3_gen_output7_spg_63_63_struct_000018_spg63,5.2,3.6551333764994123
CrystalFormer-alex20,formula_CaSmYTh_gen_output0_spg_99_99_struct_000097_spg99_relaxed.cif,-0.0009912997,-8.226272396893114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSmYTh_gen_output0_spg_99_99_struct_000097_spg99_relaxed.cif,0.015585884,CaSmYTh_gen_output0_spg_99_99_struct_000097_spg99,12.0,0.0
CrystalFormer-alex20,formula_CdGa2F6_gen_output0_spg_136_136_struct_000017_spg136_relaxed.cif,0.9971467,-13.778923231777275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGa2F6_gen_output0_spg_136_136_struct_000017_spg136_relaxed.cif,-2.5778973,CdGa2F6_gen_output0_spg_136_136_struct_000017_spg136,3.5555555555555554,1.7708197167232473
CrystalFormer-alex20,formula_CaGeF3_gen_output1_spg_31_31_struct_000055_spg31_relaxed.cif,1.001722,-3.861719740805022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGeF3_gen_output1_spg_31_31_struct_000055_spg31_relaxed.cif,-3.1257987,CaGeF3_gen_output1_spg_31_31_struct_000055_spg31,2.6,1.4966629547095767
CrystalFormer-alex20,formula_Cd2InI6_gen_output4_spg_15_15_struct_000082_spg15_relaxed.cif,0.99562514,-0.3052948169409292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2InI6_gen_output4_spg_15_15_struct_000082_spg15_relaxed.cif,-0.5869016,Cd2InI6_gen_output4_spg_15_15_struct_000082_spg15,2.2222222222222223,1.3146843962443593
CrystalFormer-alex20,formula_CaTlAg6_gen_output0_spg_200_200_struct_000063_spg200_relaxed.cif,-0.00075965375,-1.4923582170468792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTlAg6_gen_output0_spg_200_200_struct_000063_spg200_relaxed.cif,-0.09166914,CaTlAg6_gen_output0_spg_200_200_struct_000063_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_CaCd7Au5_gen_output0_spg_44_44_struct_000006_spg44_relaxed.cif,-0.00062616915,-0.0059604049180609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCd7Au5_gen_output0_spg_44_44_struct_000006_spg44_relaxed.cif,-0.2739821,CaCd7Au5_gen_output0_spg_44_44_struct_000006_spg44,8.615384615384615,1.44320484917644
CrystalFormer-alex20,formula_CaZnGaH6_gen_output3_spg_5_5_struct_000039_spg5_relaxed.cif,0.99781644,-1.8660043525511365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZnGaH6_gen_output3_spg_5_5_struct_000039_spg5_relaxed.cif,-0.27862886,CaZnGaH6_gen_output3_spg_5_5_struct_000039_spg5,2.4444444444444446,1.7069212773041351
CrystalFormer-alex20,formula_CdInI4_gen_output0_spg_82_82_struct_000050_spg82_relaxed.cif,0.9984375,-0.4185884643573498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdInI4_gen_output0_spg_82_82_struct_000050_spg82_relaxed.cif,-0.68067753,CdInI4_gen_output0_spg_82_82_struct_000050_spg82,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_CaPm3Al8_gen_output0_spg_156_156_struct_000102_spg156_relaxed.cif,0.00016628206,-9.819831859697685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPm3Al8_gen_output0_spg_156_156_struct_000102_spg156_relaxed.cif,-0.44703394,CaPm3Al8_gen_output0_spg_156_156_struct_000102_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_CaPm5Tl3_gen_output1_spg_193_193_struct_000031_spg193_relaxed.cif,-0.0009922832,-6.024384295658569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPm5Tl3_gen_output1_spg_193_193_struct_000031_spg193_relaxed.cif,-0.28434026,CaPm5Tl3_gen_output1_spg_193_193_struct_000031_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_Ca4Ho3TmTe8_gen_output5_spg_166_166_struct_000061_spg166_relaxed.cif,0.99984443,-2.0616080406754642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca4Ho3TmTe8_gen_output5_spg_166_166_struct_000061_spg166_relaxed.cif,-1.6473645,Ca4Ho3TmTe8_gen_output5_spg_166_166_struct_000061_spg166,6.0,0.0
CrystalFormer-alex20,formula_Cd3In5_gen_output1_spg_65_65_struct_000051_spg65_relaxed.cif,-0.0027576685,-6.978561735796118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3In5_gen_output1_spg_65_65_struct_000051_spg65_relaxed.cif,0.0067880303,Cd3In5_gen_output1_spg_65_65_struct_000051_spg65,12.0,0.0
CrystalFormer-alex20,formula_CdHgPb3_gen_output0_spg_155_155_struct_000199_spg155_relaxed.cif,0.0002749078,-0.4825440226911351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHgPb3_gen_output0_spg_155_155_struct_000199_spg155_relaxed.cif,-0.043912306,CdHgPb3_gen_output0_spg_155_155_struct_000199_spg155,5.2,3.4292856398964484
CrystalFormer-alex20,formula_Ca3HoCd2_gen_output0_spg_26_26_struct_000045_spg26_relaxed.cif,-0.0014770404,-0.0148243977461447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3HoCd2_gen_output0_spg_26_26_struct_000045_spg26_relaxed.cif,-0.2074188,Ca3HoCd2_gen_output0_spg_26_26_struct_000045_spg26,5.666666666666667,1.5986105077709065
CrystalFormer-alex20,formula_CaAc3Cd8_gen_output1_spg_156_156_struct_000004_spg156_relaxed.cif,-0.0023378134,-6.543819417349321e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc3Cd8_gen_output1_spg_156_156_struct_000004_spg156_relaxed.cif,-0.35995913,CaAc3Cd8_gen_output1_spg_156_156_struct_000004_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_CaGeAu_gen_output0_spg_198_198_struct_000116_spg198_relaxed.cif,0.0003581196,-0.3064274521815792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGeAu_gen_output0_spg_198_198_struct_000116_spg198_relaxed.cif,-0.6248492,CaGeAu_gen_output0_spg_198_198_struct_000116_spg198,3.0,0.0
CrystalFormer-alex20,formula_CaHf(SnS3)2_gen_output0_spg_146_146_struct_000053_spg146_relaxed.cif,0.9976523,-0.0437424901477553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaHf(SnS3)2_gen_output0_spg_146_146_struct_000053_spg146_relaxed.cif,-1.4083595,CaHf(SnS3)2_gen_output0_spg_146_146_struct_000053_spg146,3.9,1.7578395831246945
CrystalFormer-alex20,formula_CaPrErTm_gen_output0_spg_99_99_struct_000022_spg99_relaxed.cif,-0.0010279343,-5.8445055326588494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPrErTm_gen_output0_spg_99_99_struct_000022_spg99_relaxed.cif,0.02593118,CaPrErTm_gen_output0_spg_99_99_struct_000022_spg99,12.0,0.0
CrystalFormer-alex20,formula_CaTb3In2_gen_output0_spg_26_26_struct_000049_spg26_relaxed.cif,-0.00077700615,-7.8357501987108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTb3In2_gen_output0_spg_26_26_struct_000049_spg26_relaxed.cif,-0.3541624,CaTb3In2_gen_output0_spg_26_26_struct_000049_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_CaGe2F4_gen_output5_spg_12_12_struct_000084_spg12_relaxed.cif,0.99926734,-4.110555737997825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGe2F4_gen_output5_spg_12_12_struct_000084_spg12_relaxed.cif,-2.7437048,CaGe2F4_gen_output5_spg_12_12_struct_000084_spg12,2.2857142857142856,2.3733211036908783
CrystalFormer-alex20,formula_Ca4FeC_gen_output1_spg_11_11_struct_000089_spg11_relaxed.cif,-0.0017646849,-0.6214293757755054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca4FeC_gen_output1_spg_11_11_struct_000089_spg11_relaxed.cif,0.52248955,Ca4FeC_gen_output1_spg_11_11_struct_000089_spg11,2.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_CaSc3(NO3)4_gen_output0_spg_155_155_struct_000131_spg155_relaxed.cif,1.000429,-25.974111535634385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSc3(NO3)4_gen_output0_spg_155_155_struct_000131_spg155_relaxed.cif,-2.0144472,CaSc3(NO3)4_gen_output0_spg_155_155_struct_000131_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_CaPmTe2_gen_output0_spg_141_141_struct_000012_spg141_relaxed.cif,0.99997425,-1.0533228566340757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPmTe2_gen_output0_spg_141_141_struct_000012_spg141_relaxed.cif,-1.6590484,CaPmTe2_gen_output0_spg_141_141_struct_000012_spg141,6.0,0.0
CrystalFormer-alex20,formula_Ce(BOs)4_gen_output0_spg_137_137_struct_000034_spg137_relaxed.cif,-0.00067771226,-2.206848907522293e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(BOs)4_gen_output0_spg_137_137_struct_000034_spg137_relaxed.cif,-0.39359057,Ce(BOs)4_gen_output0_spg_137_137_struct_000034_spg137,5.333333333333333,6.863753427324667
CrystalFormer-alex20,formula_Cd2TcF6_gen_output0_spg_58_58_struct_000020_spg58_relaxed.cif,0.99716485,-3.23841043783258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2TcF6_gen_output0_spg_58_58_struct_000020_spg58_relaxed.cif,-2.3791726,Cd2TcF6_gen_output0_spg_58_58_struct_000020_spg58,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_CaFeO4_gen_output4_spg_2_2_struct_000071_spg2_relaxed.cif,0.99810934,-3.767644117511412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaFeO4_gen_output4_spg_2_2_struct_000071_spg2_relaxed.cif,-1.6262294,CaFeO4_gen_output4_spg_2_2_struct_000071_spg2,2.1666666666666665,1.724013405464767
CrystalFormer-alex20,formula_Cd3HgPb2_gen_output1_spg_26_26_struct_000022_spg26_relaxed.cif,-0.0008457303,-0.0109579768255813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3HgPb2_gen_output1_spg_26_26_struct_000022_spg26_relaxed.cif,-0.0468421,Cd3HgPb2_gen_output1_spg_26_26_struct_000022_spg26,8.333333333333334,1.1055415967851332
CrystalFormer-alex20,formula_CaTmAg2_gen_output50_spg_225_225_struct_000072_spg225_relaxed.cif,-0.00093223155,-1.1155512626983841e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTmAg2_gen_output50_spg_225_225_struct_000072_spg225_relaxed.cif,-0.32450247,CaTmAg2_gen_output50_spg_225_225_struct_000072_spg225,8.0,0.0
CrystalFormer-alex20,formula_Cd3Pd12Au_gen_output2_spg_123_123_struct_000006_spg123_relaxed.cif,0.00017048046,-7.590548366565661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3Pd12Au_gen_output2_spg_123_123_struct_000006_spg123_relaxed.cif,-0.24704343,Cd3Pd12Au_gen_output2_spg_123_123_struct_000006_spg123,12.0,0.0
CrystalFormer-alex20,formula_CaTiMn2NO4_gen_output1_spg_31_31_struct_000056_spg31_relaxed.cif,0.9976132,-4.585186115642079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTiMn2NO4_gen_output1_spg_31_31_struct_000056_spg31_relaxed.cif,-2.304738,CaTiMn2NO4_gen_output1_spg_31_31_struct_000056_spg31,3.2222222222222223,0.9162456945817024
CrystalFormer-alex20,formula_CaTmAgHg_gen_output6_spg_216_216_struct_000081_spg216_relaxed.cif,0.00014619529,-4.7353476467780344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTmAgHg_gen_output6_spg_216_216_struct_000081_spg216_relaxed.cif,-0.41599232,CaTmAgHg_gen_output6_spg_216_216_struct_000081_spg216,8.0,0.0
CrystalFormer-alex20,formula_CaAcCd3F6_gen_output0_spg_146_146_struct_000197_spg146_relaxed.cif,0.9983928,-0.4549813442354011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcCd3F6_gen_output0_spg_146_146_struct_000197_spg146_relaxed.cif,-2.9426727,CaAcCd3F6_gen_output0_spg_146_146_struct_000197_spg146,3.272727272727273,1.5427784316797402
CrystalFormer-alex20,formula_CaPmAl2_gen_output51_spg_225_225_struct_000057_spg225_relaxed.cif,-0.00041276962,-1.018701565399064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPmAl2_gen_output51_spg_225_225_struct_000057_spg225_relaxed.cif,-0.26941526,CaPmAl2_gen_output51_spg_225_225_struct_000057_spg225,8.0,0.0
CrystalFormer-alex20,formula_CaTb(TcO4)2_gen_output0_spg_82_82_struct_000031_spg82_relaxed.cif,0.99833,-1.1061825112063666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTb(TcO4)2_gen_output0_spg_82_82_struct_000031_spg82_relaxed.cif,-2.700554,CaTb(TcO4)2_gen_output0_spg_82_82_struct_000031_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_CaMg2FeN4_gen_output1_spg_31_31_struct_000016_spg31_relaxed.cif,0.99997663,-0.0963585676662217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaMg2FeN4_gen_output1_spg_31_31_struct_000016_spg31_relaxed.cif,-0.6737851,CaMg2FeN4_gen_output1_spg_31_31_struct_000016_spg31,2.5,1.5
CrystalFormer-alex20,formula_CaCuGe_gen_output3_spg_187_187_struct_000047_spg187_relaxed.cif,-0.00041287392,-7.541648223656711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCuGe_gen_output3_spg_187_187_struct_000047_spg187_relaxed.cif,-0.50285614,CaCuGe_gen_output3_spg_187_187_struct_000047_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_CdGa3_gen_output0_spg_25_25_struct_000073_spg25_relaxed.cif,-0.0010160469,-0.2136152027577181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGa3_gen_output0_spg_25_25_struct_000073_spg25_relaxed.cif,0.006022647,CdGa3_gen_output0_spg_25_25_struct_000073_spg25,12.0,0.0
CrystalFormer-alex20,formula_CdInI3_gen_output0_spg_161_161_struct_000030_spg161_relaxed.cif,0.9954647,-0.0718268368843286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdInI3_gen_output0_spg_161_161_struct_000030_spg161_relaxed.cif,-0.61994886,CdInI3_gen_output0_spg_161_161_struct_000030_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_CaTbO2_gen_output0_spg_7_7_struct_000016_spg7_relaxed.cif,0.99863946,-0.0827187660112027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTbO2_gen_output0_spg_7_7_struct_000016_spg7_relaxed.cif,-3.2492833,CaTbO2_gen_output0_spg_7_7_struct_000016_spg7,4.0,0.0
CrystalFormer-alex20,formula_Cd4Ag_gen_output0_spg_141_141_struct_000097_spg141_relaxed.cif,-0.0016132407,-0.7266912343650559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd4Ag_gen_output0_spg_141_141_struct_000097_spg141_relaxed.cif,-0.03471619,Cd4Ag_gen_output0_spg_141_141_struct_000097_spg141,4.8,1.6
CrystalFormer-alex20,formula_Cd5In2_gen_output0_spg_35_35_struct_000011_spg35_relaxed.cif,-0.0028520003,-1.4013561967450046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd5In2_gen_output0_spg_35_35_struct_000011_spg35_relaxed.cif,-0.007346466,Cd5In2_gen_output0_spg_35_35_struct_000011_spg35,6.0,0.7559289460184544
CrystalFormer-alex20,formula_CaNd3F8_gen_output5_spg_8_8_struct_000074_spg8_relaxed.cif,1.00297,-0.0478936764513307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNd3F8_gen_output5_spg_8_8_struct_000074_spg8_relaxed.cif,-4.0074577,CaNd3F8_gen_output5_spg_8_8_struct_000074_spg8,3.9166666666666665,1.6051133570215186
CrystalFormer-alex20,formula_Ca3Pb2_gen_output3_spg_127_127_struct_000048_spg127_relaxed.cif,-0.0007003993,-0.5244545797294023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3Pb2_gen_output3_spg_127_127_struct_000048_spg127_relaxed.cif,-0.55383396,Ca3Pb2_gen_output3_spg_127_127_struct_000048_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_CdGa(CO3)2_gen_output2_spg_148_148_struct_000040_spg148_relaxed.cif,0.99963725,-6.656883360354663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGa(CO3)2_gen_output2_spg_148_148_struct_000040_spg148_relaxed.cif,-1.8366286,CdGa(CO3)2_gen_output2_spg_148_148_struct_000040_spg148,2.4,1.9595917942265422
CrystalFormer-alex20,formula_CaCuP_gen_output15_spg_194_194_struct_000054_spg194_relaxed.cif,0.0005310178,-1.1577033832399609e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCuP_gen_output15_spg_194_194_struct_000054_spg194_relaxed.cif,-0.82887936,CaCuP_gen_output15_spg_194_194_struct_000054_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_CaHf2Sn5_gen_output2_spg_140_140_struct_000075_spg140_relaxed.cif,0.00074642897,-0.7187560213720964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaHf2Sn5_gen_output2_spg_140_140_struct_000075_spg140_relaxed.cif,-0.38722628,CaHf2Sn5_gen_output2_spg_140_140_struct_000075_spg140,7.0,1.9364916731037085
CrystalFormer-alex20,formula_CaGeRh_gen_output0_spg_198_198_struct_000097_spg198_relaxed.cif,7.531792e-05,-0.2924195375732438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGeRh_gen_output0_spg_198_198_struct_000097_spg198_relaxed.cif,-0.72477233,CaGeRh_gen_output0_spg_198_198_struct_000097_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_CaIrN_gen_output0_spg_131_131_struct_000027_spg131_relaxed.cif,-0.0010350831,-2.740153505424e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaIrN_gen_output0_spg_131_131_struct_000027_spg131_relaxed.cif,-0.7115294,CaIrN_gen_output0_spg_131_131_struct_000027_spg131,2.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_Ca8AcLa2_gen_output0_spg_44_44_struct_000083_spg44_relaxed.cif,-0.0018563643,-0.0407613549478804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca8AcLa2_gen_output0_spg_44_44_struct_000083_spg44_relaxed.cif,0.005517915,Ca8AcLa2_gen_output0_spg_44_44_struct_000083_spg44,5.818181818181818,1.6414063713879807
CrystalFormer-alex20,formula_CaSmZnHg_gen_output0_spg_99_99_struct_000004_spg99_relaxed.cif,-0.0014271438,-5.7470655299878083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSmZnHg_gen_output0_spg_99_99_struct_000004_spg99_relaxed.cif,-0.41454992,CaSmZnHg_gen_output0_spg_99_99_struct_000004_spg99,8.0,0.0
CrystalFormer-alex20,formula_CdGa2_gen_output2_spg_227_227_struct_000058_spg227_relaxed.cif,8.8427216e-05,-1.6276608807945645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGa2_gen_output2_spg_227_227_struct_000058_spg227_relaxed.cif,-0.014508501,CdGa2_gen_output2_spg_227_227_struct_000058_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_CaZn2F7_gen_output3_spg_65_65_struct_000044_spg65_relaxed.cif,1.0028722,-3.2783632735428285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZn2F7_gen_output3_spg_65_65_struct_000044_spg65_relaxed.cif,-2.818324,CaZn2F7_gen_output3_spg_65_65_struct_000044_spg65,3.4,2.497999199359359
CrystalFormer-alex20,formula_CaCe2ErTl4_gen_output12_spg_166_166_struct_000029_spg166_relaxed.cif,-0.0016316473,-1.3442137300023252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaCe2ErTl4_gen_output12_spg_166_166_struct_000029_spg166_relaxed.cif,-0.28485537,CaCe2ErTl4_gen_output12_spg_166_166_struct_000029_spg166,8.0,0.0
CrystalFormer-alex20,formula_Cd3Hg_gen_output2_spg_44_44_struct_000068_spg44_relaxed.cif,-0.0014907792,-0.2393540493154725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3Hg_gen_output2_spg_44_44_struct_000068_spg44_relaxed.cif,-0.018651813,Cd3Hg_gen_output2_spg_44_44_struct_000068_spg44,7.0,0.7071067811865476
CrystalFormer-alex20,formula_CaSnO2_gen_output2_spg_227_227_struct_000082_spg227_relaxed.cif,0.99908864,-4.122488871162588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSnO2_gen_output2_spg_227_227_struct_000082_spg227_relaxed.cif,-2.218749,CaSnO2_gen_output2_spg_227_227_struct_000082_spg227,6.0,0.0
CrystalFormer-alex20,formula_CdInH_gen_output1_spg_4_4_struct_000015_spg4_relaxed.cif,-0.003168527,-0.1005841474702536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdInH_gen_output1_spg_4_4_struct_000015_spg4_relaxed.cif,0.02070418,CdInH_gen_output1_spg_4_4_struct_000015_spg4,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Cd3In_gen_output0_spg_59_59_struct_000036_spg59_relaxed.cif,-0.003054969,-5.29751204066422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3In_gen_output0_spg_59_59_struct_000036_spg59_relaxed.cif,-0.010522693,Cd3In_gen_output0_spg_59_59_struct_000036_spg59,12.0,0.0
CrystalFormer-alex20,formula_CaSn3Ir_gen_output0_spg_4_4_struct_000064_spg4_relaxed.cif,0.00083849207,-0.9828458722064748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn3Ir_gen_output0_spg_4_4_struct_000064_spg4_relaxed.cif,-0.52605116,CaSn3Ir_gen_output0_spg_4_4_struct_000064_spg4,4.6,3.3823069050575527
CrystalFormer-alex20,formula_CaGaCoNiSn10_gen_output1_spg_1_1_struct_000077_spg1_relaxed.cif,0.0008240342,-0.0127387889051585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGaCoNiSn10_gen_output1_spg_1_1_struct_000077_spg1_relaxed.cif,-0.18553159,CaGaCoNiSn10_gen_output1_spg_1_1_struct_000077_spg1,2.9285714285714284,2.3743957340849517
CrystalFormer-alex20,formula_CaTmCu2_gen_output3_spg_225_225_struct_000028_spg225_relaxed.cif,-0.0014581233,-8.23680099850443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTmCu2_gen_output3_spg_225_225_struct_000028_spg225_relaxed.cif,-0.17273965,CaTmCu2_gen_output3_spg_225_225_struct_000028_spg225,8.0,0.0
CrystalFormer-alex20,formula_CdAuF6_gen_output3_spg_148_148_struct_000034_spg148_relaxed.cif,0.99562716,-1.9473558788305505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdAuF6_gen_output3_spg_148_148_struct_000034_spg148_relaxed.cif,-1.81628,CdAuF6_gen_output3_spg_148_148_struct_000034_spg148,3.0,1.7320508075688772
CrystalFormer-alex20,formula_CaSiF4_gen_output6_spg_1_1_struct_000016_spg1_relaxed.cif,1.0011424,-1.080451628608322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSiF4_gen_output6_spg_1_1_struct_000016_spg1_relaxed.cif,-3.3999946,CaSiF4_gen_output6_spg_1_1_struct_000016_spg1,2.1666666666666665,1.4624940645653537
CrystalFormer-alex20,formula_CdHgSe2_gen_output0_spg_122_122_struct_000116_spg122_relaxed.cif,0.00010679662,-1.241769029647957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHgSe2_gen_output0_spg_122_122_struct_000116_spg122_relaxed.cif,-0.45514473,CdHgSe2_gen_output0_spg_122_122_struct_000116_spg122,4.0,0.0
CrystalFormer-alex20,formula_CaGaGe_gen_output9_spg_194_194_struct_000057_spg194_relaxed.cif,0.000517752,-2.237565648560557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGaGe_gen_output9_spg_194_194_struct_000057_spg194_relaxed.cif,-0.52896136,CaGaGe_gen_output9_spg_194_194_struct_000057_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_CaTeIrPbO6_gen_output0_spg_7_7_struct_000011_spg7_relaxed.cif,0.9962357,-0.1319782027237902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTeIrPbO6_gen_output0_spg_7_7_struct_000011_spg7_relaxed.cif,-1.8669989,CaTeIrPbO6_gen_output0_spg_7_7_struct_000011_spg7,2.3,1.6155494421403513
CrystalFormer-alex20,formula_Ca3Tl2_gen_output0_spg_43_43_struct_000019_spg43_relaxed.cif,-0.0028339624,-0.5825290667425201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca3Tl2_gen_output0_spg_43_43_struct_000019_spg43_relaxed.cif,-0.35671735,Ca3Tl2_gen_output0_spg_43_43_struct_000019_spg43,8.0,1.6733200530681511
CrystalFormer-alex20,formula_CaAlTeO6_gen_output0_spg_163_163_struct_000017_spg163_relaxed.cif,1.0003701,-4.060469154836794e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAlTeO6_gen_output0_spg_163_163_struct_000017_spg163_relaxed.cif,-2.48796,CaAlTeO6_gen_output0_spg_163_163_struct_000017_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_CaRhPb_gen_output13_spg_62_62_struct_000039_spg62_relaxed.cif,-0.0011505783,-1.0467957952220213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaRhPb_gen_output13_spg_62_62_struct_000039_spg62_relaxed.cif,-0.45890626,CaRhPb_gen_output13_spg_62_62_struct_000039_spg62,4.333333333333333,0.4714045207910316
CrystalFormer-alex20,formula_CdInGeI5_gen_output0_spg_20_20_struct_000025_spg20_relaxed.cif,0.99694395,-0.9032143866328612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdInGeI5_gen_output0_spg_20_20_struct_000025_spg20_relaxed.cif,-0.44711518,CdInGeI5_gen_output0_spg_20_20_struct_000025_spg20,2.25,0.9682458365518543
CrystalFormer-alex20,formula_Ca4Cd3Pd_gen_output0_spg_25_25_struct_000032_spg25_relaxed.cif,-0.0010009184,-0.8145713127514164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca4Cd3Pd_gen_output0_spg_25_25_struct_000032_spg25_relaxed.cif,-0.42764708,Ca4Cd3Pd_gen_output0_spg_25_25_struct_000032_spg25,4.75,1.8540496217739157
CrystalFormer-alex20,formula_Ce(YTm)4_gen_output3_spg_139_139_struct_000024_spg139_relaxed.cif,-0.00052367896,-0.375683680874895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(YTm)4_gen_output3_spg_139_139_struct_000024_spg139_relaxed.cif,0.010202721,Ce(YTm)4_gen_output3_spg_139_139_struct_000024_spg139,12.0,0.0
CrystalFormer-alex20,formula_CaGa7Pt5_gen_output0_spg_44_44_struct_000001_spg44_relaxed.cif,0.00019514933,-0.5832957033365073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaGa7Pt5_gen_output0_spg_44_44_struct_000001_spg44_relaxed.cif,-0.6605774,CaGa7Pt5_gen_output0_spg_44_44_struct_000001_spg44,6.3076923076923075,2.0147385928782757
CrystalFormer-alex20,formula_Ce2Al6Zn_gen_output6_spg_164_164_struct_000018_spg164_relaxed.cif,0.00038126856,-1.133736221882605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce2Al6Zn_gen_output6_spg_164_164_struct_000018_spg164_relaxed.cif,-0.40370065,Ce2Al6Zn_gen_output6_spg_164_164_struct_000018_spg164,6.0,1.632993161855452
CrystalFormer-alex20,formula_Cd6HgPb2_gen_output0_spg_58_58_struct_000023_spg58_relaxed.cif,-0.0010775961,-0.1551186584402993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd6HgPb2_gen_output0_spg_58_58_struct_000023_spg58_relaxed.cif,-0.023220092,Cd6HgPb2_gen_output0_spg_58_58_struct_000023_spg58,12.0,0.0
CrystalFormer-alex20,formula_CaZnSnTeS3_gen_output0_spg_7_7_struct_000047_spg7_relaxed.cif,1.0001116,-0.5022808380578491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZnSnTeS3_gen_output0_spg_7_7_struct_000047_spg7_relaxed.cif,-1.0642561,CaZnSnTeS3_gen_output0_spg_7_7_struct_000047_spg7,1.7142857142857142,0.6998542122237651
CrystalFormer-alex20,formula_CaSmTm2_gen_output0_spg_99_99_struct_000061_spg99_relaxed.cif,-0.0011701211,-5.63423976113755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSmTm2_gen_output0_spg_99_99_struct_000061_spg99_relaxed.cif,0.03167957,CaSmTm2_gen_output0_spg_99_99_struct_000061_spg99,12.0,0.0
CrystalFormer-alex20,formula_Cd4Hg_gen_output7_spg_194_194_struct_000098_spg194_relaxed.cif,-0.0018946938,-0.1949195263039075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd4Hg_gen_output7_spg_194_194_struct_000098_spg194_relaxed.cif,-0.020053446,Cd4Hg_gen_output7_spg_194_194_struct_000098_spg194,9.6,0.7999999999999999
CrystalFormer-alex20,formula_CdAuI4_gen_output0_spg_13_13_struct_000169_spg13_relaxed.cif,0.99882996,-0.0930671286410414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdAuI4_gen_output0_spg_13_13_struct_000169_spg13_relaxed.cif,-0.5517551,CdAuI4_gen_output0_spg_13_13_struct_000169_spg13,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_CaHoZn_gen_output0_spg_107_107_struct_000152_spg107_relaxed.cif,-0.00081788376,-0.0395526853966521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaHoZn_gen_output0_spg_107_107_struct_000152_spg107_relaxed.cif,-0.1906877,CaHoZn_gen_output0_spg_107_107_struct_000152_spg107,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_CdTc2S5_gen_output6_spg_1_1_struct_000042_spg1_relaxed.cif,0.9985392,-1.7096004039499046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdTc2S5_gen_output6_spg_1_1_struct_000042_spg1_relaxed.cif,-0.8559387,CdTc2S5_gen_output6_spg_1_1_struct_000042_spg1,3.125,1.5360257159305635
CrystalFormer-alex20,formula_CaMgH4Rh_gen_output1_spg_4_4_struct_000075_spg4_relaxed.cif,0.000120684505,-0.0559770813597808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaMgH4Rh_gen_output1_spg_4_4_struct_000075_spg4_relaxed.cif,-0.5371659,CaMgH4Rh_gen_output1_spg_4_4_struct_000075_spg4,2.0,1.3093073414159542
CrystalFormer-alex20,formula_CaF4_gen_output0_spg_88_88_struct_000035_spg88_relaxed.cif,0.9994873,-3.315234658321848e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaF4_gen_output0_spg_88_88_struct_000035_spg88_relaxed.cif,-2.7167232,CaF4_gen_output0_spg_88_88_struct_000035_spg88,2.4,2.8000000000000003
CrystalFormer-alex20,formula_Ce(ZnCo)6_gen_output2_spg_71_71_struct_000028_spg71_relaxed.cif,-0.0016734414,-1.6026171530617653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(ZnCo)6_gen_output2_spg_71_71_struct_000028_spg71_relaxed.cif,-0.17320748,Ce(ZnCo)6_gen_output2_spg_71_71_struct_000028_spg71,8.923076923076923,1.7742403991801223
CrystalFormer-alex20,formula_CaTbPrNd_gen_output1_spg_99_99_struct_000016_spg99_relaxed.cif,-0.0005835369,-4.8507164380139207e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTbPrNd_gen_output1_spg_99_99_struct_000016_spg99_relaxed.cif,0.025887802,CaTbPrNd_gen_output1_spg_99_99_struct_000016_spg99,12.0,0.0
CrystalFormer-alex20,formula_CaB2MoO6_gen_output1_spg_148_148_struct_000025_spg148_relaxed.cif,0.99786055,-2.0407195560861506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaB2MoO6_gen_output1_spg_148_148_struct_000025_spg148_relaxed.cif,-2.825417,CaB2MoO6_gen_output1_spg_148_148_struct_000025_spg148,2.4,1.9595917942265422
CrystalFormer-alex20,formula_CaErZnCd_gen_output4_spg_216_216_struct_000023_spg216_relaxed.cif,-0.0007571988,-4.3504628428773496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaErZnCd_gen_output4_spg_216_216_struct_000023_spg216_relaxed.cif,-0.3083626,CaErZnCd_gen_output4_spg_216_216_struct_000023_spg216,8.0,0.0
CrystalFormer-alex20,formula_Ce11(ZnCd)2_gen_output2_spg_2_2_struct_000053_spg2_relaxed.cif,-0.00080436096,-6.31934392805181e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce11(ZnCd)2_gen_output2_spg_2_2_struct_000053_spg2_relaxed.cif,-0.03922473,Ce11(ZnCd)2_gen_output2_spg_2_2_struct_000053_spg2,6.666666666666667,2.890597785157173
CrystalFormer-alex20,formula_CaNiH3_gen_output0_spg_167_167_struct_000122_spg167_relaxed.cif,-0.0017523319,-5.452076919636448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNiH3_gen_output0_spg_167_167_struct_000122_spg167_relaxed.cif,-0.5230378,CaNiH3_gen_output0_spg_167_167_struct_000122_spg167,4.8,3.9191835884530843
CrystalFormer-alex20,formula_Ce(TmGa)2_gen_output2_spg_36_36_struct_000037_spg36_relaxed.cif,-0.0008318834,-0.0506203984593212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(TmGa)2_gen_output2_spg_36_36_struct_000037_spg36_relaxed.cif,-0.46593374,Ce(TmGa)2_gen_output2_spg_36_36_struct_000037_spg36,3.8,2.3151673805580453
CrystalFormer-alex20,formula_Ca8IrPb2_gen_output3_spg_65_65_struct_000090_spg65_relaxed.cif,-0.0012452081,-2.722439076881033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca8IrPb2_gen_output3_spg_65_65_struct_000090_spg65_relaxed.cif,-0.26035923,Ca8IrPb2_gen_output3_spg_65_65_struct_000090_spg65,3.090909090909091,1.3111095547141778
CrystalFormer-alex20,formula_CaAl4(CuO4)3_gen_output1_spg_204_204_struct_000037_spg204_relaxed.cif,1.0013783,-2.142812963677093e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAl4(CuO4)3_gen_output1_spg_204_204_struct_000037_spg204_relaxed.cif,-2.4037218,CaAl4(CuO4)3_gen_output1_spg_204_204_struct_000037_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_CdGaSb2_gen_output0_spg_122_122_struct_000215_spg122_relaxed.cif,1.0117136,-0.0638377567418892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGaSb2_gen_output0_spg_122_122_struct_000215_spg122_relaxed.cif,-0.11755143,CdGaSb2_gen_output0_spg_122_122_struct_000215_spg122,4.0,0.0
CrystalFormer-alex20,formula_CdInAgClO4_gen_output1_spg_9_9_struct_000044_spg9_relaxed.cif,0.9981625,-0.0185856804268525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdInAgClO4_gen_output1_spg_9_9_struct_000044_spg9_relaxed.cif,-0.84513116,CdInAgClO4_gen_output1_spg_9_9_struct_000044_spg9,1.5,0.8660254037844386
CrystalFormer-alex20,formula_CaF2_gen_output0_spg_136_136_struct_000077_spg136_relaxed.cif,0.035222024,-1.6970023258352614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaF2_gen_output0_spg_136_136_struct_000077_spg136_relaxed.cif,-4.2068996,CaF2_gen_output0_spg_136_136_struct_000077_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Cd3InF8_gen_output2_spg_221_221_struct_000002_spg221_relaxed.cif,0.99806035,-4.383295680701456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd3InF8_gen_output2_spg_221_221_struct_000002_spg221_relaxed.cif,-2.603766,Cd3InF8_gen_output2_spg_221_221_struct_000002_spg221,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_CdIn(GaI4)2_gen_output0_spg_147_147_struct_000077_spg147_relaxed.cif,-0.0011852793,-1.157986996313099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdIn(GaI4)2_gen_output0_spg_147_147_struct_000077_spg147_relaxed.cif,-0.71775424,CdIn(GaI4)2_gen_output0_spg_147_147_struct_000077_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_CaSnTe2_gen_output1_spg_141_141_struct_000046_spg141_relaxed.cif,1.0048171,-0.3364121505263083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSnTe2_gen_output1_spg_141_141_struct_000046_spg141_relaxed.cif,-1.0906196,CaSnTe2_gen_output1_spg_141_141_struct_000046_spg141,6.0,0.0
CrystalFormer-alex20,formula_Ca5Zn3_gen_output0_spg_193_193_struct_000131_spg193_relaxed.cif,-0.0017884634,-0.5212071376838676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca5Zn3_gen_output0_spg_193_193_struct_000131_spg193_relaxed.cif,-0.19811812,Ca5Zn3_gen_output0_spg_193_193_struct_000131_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_CaSn3Pd8_gen_output0_spg_156_156_struct_000113_spg156_relaxed.cif,-0.00052784756,-2.758309209818166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn3Pd8_gen_output0_spg_156_156_struct_000113_spg156_relaxed.cif,-0.3782658,CaSn3Pd8_gen_output0_spg_156_156_struct_000113_spg156,8.916666666666666,4.231987975198207
CrystalFormer-alex20,formula_Ce(ErTm2)2_gen_output0_spg_43_43_struct_000040_spg43_relaxed.cif,-0.00086764246,-0.7202764542695089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(ErTm2)2_gen_output0_spg_43_43_struct_000040_spg43_relaxed.cif,0.023153618,Ce(ErTm2)2_gen_output0_spg_43_43_struct_000040_spg43,10.285714285714286,1.0301575072754257
CrystalFormer-alex20,formula_CaAcNdYSc_gen_output1_spg_8_8_struct_000062_spg8_relaxed.cif,-0.0011185855,-1.1513237359269332e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcNdYSc_gen_output1_spg_8_8_struct_000062_spg8_relaxed.cif,0.031123176,CaAcNdYSc_gen_output1_spg_8_8_struct_000062_spg8,11.4,1.2
CrystalFormer-alex20,formula_CaNiAsH_gen_output3_spg_129_129_struct_000045_spg129_relaxed.cif,-0.00067872927,-2.1905502220723893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaNiAsH_gen_output3_spg_129_129_struct_000045_spg129_relaxed.cif,-0.70758665,CaNiAsH_gen_output3_spg_129_129_struct_000045_spg129,4.0,0.0
CrystalFormer-alex20,formula_CaSn5_gen_output4_spg_8_8_struct_000055_spg8_relaxed.cif,0.0006547794,-0.467956708778148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSn5_gen_output4_spg_8_8_struct_000055_spg8_relaxed.cif,-0.22423366,CaSn5_gen_output4_spg_8_8_struct_000055_spg8,9.666666666666666,1.699673171197595
CrystalFormer-alex20,formula_Cd5InHg3_gen_output2_spg_193_193_struct_000025_spg193_relaxed.cif,-0.0018774793,-0.3607536575519589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd5InHg3_gen_output2_spg_193_193_struct_000025_spg193_relaxed.cif,-0.0426286,Cd5InHg3_gen_output2_spg_193_193_struct_000025_spg193,5.333333333333333,2.0548046676563256
CrystalFormer-alex20,formula_CaTaGa_gen_output3_spg_129_129_struct_000054_spg129_relaxed.cif,-0.0007423535,-6.506943949490755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTaGa_gen_output3_spg_129_129_struct_000054_spg129_relaxed.cif,-0.29479617,CaTaGa_gen_output3_spg_129_129_struct_000054_spg129,6.666666666666667,1.885618083164127
CrystalFormer-alex20,formula_CaZnGaH4_gen_output0_spg_59_59_struct_000084_spg59_relaxed.cif,0.9978626,-4.947497594967577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZnGaH4_gen_output0_spg_59_59_struct_000084_spg59_relaxed.cif,-0.24817213,CaZnGaH4_gen_output0_spg_59_59_struct_000084_spg59,2.0,0.9258200997725514
CrystalFormer-alex20,formula_CaPIr_gen_output0_spg_109_109_struct_000003_spg109_relaxed.cif,0.0006925203,-0.3426735688018566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPIr_gen_output0_spg_109_109_struct_000003_spg109_relaxed.cif,-0.97995925,CaPIr_gen_output0_spg_109_109_struct_000003_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_CaAc5_gen_output1_spg_65_65_struct_000029_spg65_relaxed.cif,-0.00028780475,-9.698031634143749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc5_gen_output1_spg_65_65_struct_000029_spg65_relaxed.cif,-0.010276601,CaAc5_gen_output1_spg_65_65_struct_000029_spg65,12.0,0.0
CrystalFormer-alex20,formula_CaSm2Sn5_gen_output0_spg_107_107_struct_000241_spg107_relaxed.cif,-4.762411e-05,-0.8832927833647178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSm2Sn5_gen_output0_spg_107_107_struct_000241_spg107_relaxed.cif,-0.57367945,CaSm2Sn5_gen_output0_spg_107_107_struct_000241_spg107,12.0,0.0
CrystalFormer-alex20,formula_CaYb2MnAs2P5_gen_output1_spg_7_7_struct_000058_spg7_relaxed.cif,-0.00023270026,-1.479801126994948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaYb2MnAs2P5_gen_output1_spg_7_7_struct_000058_spg7_relaxed.cif,-0.79358244,CaYb2MnAs2P5_gen_output1_spg_7_7_struct_000058_spg7,3.5454545454545454,1.372697170049227
CrystalFormer-alex20,formula_Ca4Sn8Pt_gen_output0_spg_25_25_struct_000003_spg25_relaxed.cif,0.00035859272,-0.8006496417413987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ca4Sn8Pt_gen_output0_spg_25_25_struct_000003_spg25_relaxed.cif,-0.5609939,Ca4Sn8Pt_gen_output0_spg_25_25_struct_000003_spg25,8.0,4.624350266212042
CrystalFormer-alex20,formula_CdAu3_gen_output0_spg_25_25_struct_000055_spg25_relaxed.cif,-0.0008902326,-0.0143167989338603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdAu3_gen_output0_spg_25_25_struct_000055_spg25_relaxed.cif,-0.10407255,CdAu3_gen_output0_spg_25_25_struct_000055_spg25,12.0,0.0
CrystalFormer-alex20,formula_Cd2AgHg5_gen_output4_spg_63_63_struct_000088_spg63_relaxed.cif,-0.00052395463,-0.3404546586585517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2AgHg5_gen_output4_spg_63_63_struct_000088_spg63_relaxed.cif,-0.011308461,Cd2AgHg5_gen_output4_spg_63_63_struct_000088_spg63,7.0,2.179449471770337
CrystalFormer-alex20,formula_CaAcLa4_gen_output0_spg_26_26_struct_000047_spg26_relaxed.cif,-0.0011862479,-7.064302776552913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAcLa4_gen_output0_spg_26_26_struct_000047_spg26_relaxed.cif,0.039354607,CaAcLa4_gen_output0_spg_26_26_struct_000047_spg26,7.666666666666667,4.4969125210773475
CrystalFormer-alex20,formula_CdGaAu4_gen_output0_spg_26_26_struct_000079_spg26_relaxed.cif,0.00021168217,-0.2286880619905192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdGaAu4_gen_output0_spg_26_26_struct_000079_spg26_relaxed.cif,-0.13141638,CdGaAu4_gen_output0_spg_26_26_struct_000079_spg26,7.666666666666667,1.4907119849998596
CrystalFormer-alex20,formula_CaTbTm_gen_output3_spg_156_156_struct_000040_spg156_relaxed.cif,-0.001554586,-5.156575791055391e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaTbTm_gen_output3_spg_156_156_struct_000040_spg156_relaxed.cif,0.029863462,CaTbTm_gen_output3_spg_156_156_struct_000040_spg156,11.0,1.4142135623730951
CrystalFormer-alex20,formula_CaMoBr4_gen_output0_spg_82_82_struct_000076_spg82_relaxed.cif,0.9972141,-0.4610862042151721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaMoBr4_gen_output0_spg_82_82_struct_000076_spg82_relaxed.cif,-1.2276132,CaMoBr4_gen_output0_spg_82_82_struct_000076_spg82,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_CaPbCl3_gen_output0_spg_161_161_struct_000042_spg161_relaxed.cif,0.99956083,-1.5842348060728544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPbCl3_gen_output0_spg_161_161_struct_000042_spg161_relaxed.cif,-2.2362921,CaPbCl3_gen_output0_spg_161_161_struct_000042_spg161,3.6,1.9595917942265426
CrystalFormer-alex20,formula_CdBPt2_gen_output0_spg_180_180_struct_000019_spg180_relaxed.cif,-0.0017188378,-1.710124545325673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdBPt2_gen_output0_spg_180_180_struct_000019_spg180_relaxed.cif,-0.033959746,CdBPt2_gen_output0_spg_180_180_struct_000019_spg180,4.5,3.278719262151
CrystalFormer-alex20,formula_CaPm(BO3)2_gen_output2_spg_15_15_struct_000012_spg15_relaxed.cif,1.0017587,-0.0697602985510693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPm(BO3)2_gen_output2_spg_15_15_struct_000012_spg15_relaxed.cif,-3.2624135,CaPm(BO3)2_gen_output2_spg_15_15_struct_000012_spg15,2.4,1.9595917942265424
CrystalFormer-alex20,formula_CdInAg2_gen_output0_spg_25_25_struct_000068_spg25_relaxed.cif,-0.0022822656,-0.0174587685886792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdInAg2_gen_output0_spg_25_25_struct_000068_spg25_relaxed.cif,0.019175768,CdInAg2_gen_output0_spg_25_25_struct_000068_spg25,10.5,2.0615528128088303
CrystalFormer-alex20,formula_Ce(ErTm)3_gen_output0_spg_176_176_struct_000051_spg176_relaxed.cif,-0.000603538,-0.3692785186923857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Ce(ErTm)3_gen_output0_spg_176_176_struct_000051_spg176_relaxed.cif,0.0058590025,Ce(ErTm)3_gen_output0_spg_176_176_struct_000051_spg176,12.0,0.0
CrystalFormer-alex20,formula_Cd5Pd3Au_gen_output1_spg_193_193_struct_000058_spg193_relaxed.cif,-0.0003577955,-1.167199664805314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd5Pd3Au_gen_output1_spg_193_193_struct_000058_spg193_relaxed.cif,-0.29780066,Cd5Pd3Au_gen_output1_spg_193_193_struct_000058_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_CaPO6_gen_output0_spg_109_109_struct_000203_spg109_relaxed.cif,1.000394,-11.816565788340592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPO6_gen_output0_spg_109_109_struct_000203_spg109_relaxed.cif,-1.8499731,CaPO6_gen_output0_spg_109_109_struct_000203_spg109,1.75,1.6393596310755
CrystalFormer-alex20,formula_CaAlIn_gen_output0_spg_186_186_struct_000047_spg186_relaxed.cif,-0.0016417205,-0.0356175374548618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAlIn_gen_output0_spg_186_186_struct_000047_spg186_relaxed.cif,-0.34588116,CaAlIn_gen_output0_spg_186_186_struct_000047_spg186,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_CaAc2Sc_gen_output2_spg_38_38_struct_000096_spg38_relaxed.cif,-0.0005032383,-0.2376177252030272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc2Sc_gen_output2_spg_38_38_struct_000096_spg38_relaxed.cif,0.08383128,CaAc2Sc_gen_output2_spg_38_38_struct_000096_spg38,8.5,1.6583123951777
CrystalFormer-alex20,formula_CdHOsIBr10_gen_output0_spg_1_1_struct_000088_spg1_relaxed.cif,0.99833906,-0.0370806643487033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdHOsIBr10_gen_output0_spg_1_1_struct_000088_spg1_relaxed.cif,-0.6961621,CdHOsIBr10_gen_output0_spg_1_1_struct_000088_spg1,1.4285714285714286,0.6226998490772392
CrystalFormer-alex20,formula_CaPPt_gen_output0_spg_198_198_struct_000111_spg198_relaxed.cif,-0.000256598,-0.0270177702185164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaPPt_gen_output0_spg_198_198_struct_000111_spg198_relaxed.cif,-1.1426324,CaPPt_gen_output0_spg_198_198_struct_000111_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_CaZnO4_gen_output0_spg_198_198_struct_000068_spg198_relaxed.cif,-0.0029483214,-2.3027547237734587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaZnO4_gen_output0_spg_198_198_struct_000068_spg198_relaxed.cif,-1.3352305,CaZnO4_gen_output0_spg_198_198_struct_000068_spg198,2.8333333333333335,2.9674156357941426
CrystalFormer-alex20,formula_CaV(MoO2)2_gen_output0_spg_3_3_struct_000009_spg3_relaxed.cif,0.0005200282,-1.848936078783953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaV(MoO2)2_gen_output0_spg_3_3_struct_000009_spg3_relaxed.cif,-1.7357813,CaV(MoO2)2_gen_output0_spg_3_3_struct_000009_spg3,3.5,0.5
CrystalFormer-alex20,formula_CaSm3(CO3)4_gen_output0_spg_155_155_struct_000136_spg155_relaxed.cif,1.0002822,-25.025387082331207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaSm3(CO3)4_gen_output0_spg_155_155_struct_000136_spg155_relaxed.cif,-2.830279,CaSm3(CO3)4_gen_output0_spg_155_155_struct_000136_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_CaAc2Mg9_gen_output3_spg_191_191_struct_000046_spg191_relaxed.cif,-0.000934273,-2.7732884209686537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaAc2Mg9_gen_output3_spg_191_191_struct_000046_spg191_relaxed.cif,0.014963508,CaAc2Mg9_gen_output3_spg_191_191_struct_000046_spg191,5.0,2.7386127875258306
CrystalFormer-alex20,formula_Cd2In4GaSn_gen_output0_spg_74_74_struct_000079_spg74_relaxed.cif,-0.000826709,-0.7200654986045864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2In4GaSn_gen_output0_spg_74_74_struct_000079_spg74_relaxed.cif,0.015093163,Cd2In4GaSn_gen_output0_spg_74_74_struct_000079_spg74,5.25,3.072051431861127
CrystalFormer-alex20,formula_CdIn7Ag4_gen_output4_spg_164_164_struct_000017_spg164_relaxed.cif,-0.0013258569,-0.182277373393671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CdIn7Ag4_gen_output4_spg_164_164_struct_000017_spg164_relaxed.cif,0.023804173,CdIn7Ag4_gen_output4_spg_164_164_struct_000017_spg164,10.5,1.5
CrystalFormer-alex20,formula_CaDySn2_gen_output0_spg_26_26_struct_000065_spg26_relaxed.cif,-0.00038309768,-0.0473253054041426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_CaDySn2_gen_output0_spg_26_26_struct_000065_spg26_relaxed.cif,-0.69025934,CaDySn2_gen_output0_spg_26_26_struct_000065_spg26,6.75,0.4330127018922193
CrystalFormer-alex20,formula_Cd2HgSe2_gen_output0_spg_113_113_struct_000019_spg113_relaxed.cif,-0.00017677248,-0.1422038206877889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part2/formula_Cd2HgSe2_gen_output0_spg_113_113_struct_000019_spg113_relaxed.cif,-0.14330463,Cd2HgSe2_gen_output0_spg_113_113_struct_000019_spg113,5.6,3.2
CrystalFormer-alex20,formula_Cs2Tl5Cr_gen_output0_spg_42_42_struct_000039_spg42_relaxed.cif,0.0015060753,-0.2208730452778906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Tl5Cr_gen_output0_spg_42_42_struct_000039_spg42_relaxed.cif,0.055853456,Cs2Tl5Cr_gen_output0_spg_42_42_struct_000039_spg42,5.0,3.0
CrystalFormer-alex20,formula_Dy2Er3Al_gen_output3_spg_74_74_struct_000054_spg74_relaxed.cif,-0.0011350363,-0.7658184364203089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Er3Al_gen_output3_spg_74_74_struct_000054_spg74_relaxed.cif,-0.09242116,Dy2Er3Al_gen_output3_spg_74_74_struct_000054_spg74,7.0,1.8257418583505538
CrystalFormer-alex20,formula_CsLi(SmI4)2_gen_output0_spg_147_147_struct_000062_spg147_relaxed.cif,0.9987503,-0.3501818096361827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsLi(SmI4)2_gen_output0_spg_147_147_struct_000062_spg147_relaxed.cif,-1.576347,CsLi(SmI4)2_gen_output0_spg_147_147_struct_000062_spg147,3.8333333333333335,2.034425935955617
CrystalFormer-alex20,formula_Cs4NaCa3F12_gen_output0_spg_229_229_struct_000014_spg229_relaxed.cif,1.000232,1.9355631166347768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4NaCa3F12_gen_output0_spg_229_229_struct_000014_spg229_relaxed.cif,-3.4427247,Cs4NaCa3F12_gen_output0_spg_229_229_struct_000014_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_CsCaTaS4_gen_output2_spg_11_11_struct_000015_spg11_relaxed.cif,0.9993782,-1.5981803342638157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCaTaS4_gen_output2_spg_11_11_struct_000015_spg11_relaxed.cif,-1.7229702,CsCaTaS4_gen_output2_spg_11_11_struct_000015_spg11,2.5714285714285716,1.9166296949998196
CrystalFormer-alex20,formula_Cu5Ir_gen_output4_spg_38_38_struct_000057_spg38_relaxed.cif,-0.00015650317,-9.25293434166235e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu5Ir_gen_output4_spg_38_38_struct_000057_spg38_relaxed.cif,0.0261828,Cu5Ir_gen_output4_spg_38_38_struct_000057_spg38,12.0,0.0
CrystalFormer-alex20,formula_CsRbInCl6_gen_output0_spg_163_163_struct_000066_spg163_relaxed.cif,1.0010544,-0.0552972660225137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbInCl6_gen_output0_spg_163_163_struct_000066_spg163_relaxed.cif,-1.8927454,CsRbInCl6_gen_output0_spg_163_163_struct_000066_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_CsRbCl4_gen_output0_spg_88_88_struct_000007_spg88_relaxed.cif,0.9991838,-1.9084212524277524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbCl4_gen_output0_spg_88_88_struct_000007_spg88_relaxed.cif,-1.7781563,CsRbCl4_gen_output0_spg_88_88_struct_000007_spg88,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_CsSmTiSe4_gen_output4_spg_11_11_struct_000003_spg11_relaxed.cif,0.9989443,-2.035546219251022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSmTiSe4_gen_output4_spg_11_11_struct_000003_spg11_relaxed.cif,-1.7376442,CsSmTiSe4_gen_output4_spg_11_11_struct_000003_spg11,3.142857142857143,2.6954231805876008
CrystalFormer-alex20,formula_Cs2TiFeTe4_gen_output0_spg_70_70_struct_000023_spg70_relaxed.cif,1.0018373,-0.0429516979603543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TiFeTe4_gen_output0_spg_70_70_struct_000023_spg70_relaxed.cif,-0.97595334,Cs2TiFeTe4_gen_output0_spg_70_70_struct_000023_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_CsRbTe_gen_output0_spg_156_156_struct_000165_spg156_relaxed.cif,0.9981383,-0.2057366642760695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbTe_gen_output0_spg_156_156_struct_000165_spg156_relaxed.cif,-0.94730437,CsRbTe_gen_output0_spg_156_156_struct_000165_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Cs2Se2S2Br3_gen_output0_spg_46_46_struct_000029_spg46_relaxed.cif,0.9990401,-2.922346598687963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Se2S2Br3_gen_output0_spg_46_46_struct_000029_spg46_relaxed.cif,-1.0660231,Cs2Se2S2Br3_gen_output0_spg_46_46_struct_000029_spg46,2.0,1.632993161855452
CrystalFormer-alex20,formula_CsHoZnBr6_gen_output2_spg_5_5_struct_000026_spg5_relaxed.cif,0.99473584,-0.0289975659827963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsHoZnBr6_gen_output2_spg_5_5_struct_000026_spg5_relaxed.cif,-1.869452,CsHoZnBr6_gen_output2_spg_5_5_struct_000026_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_CsRbBiTe4_gen_output4_spg_1_1_struct_000055_spg1_relaxed.cif,0.9998803,-0.1767538284325038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbBiTe4_gen_output4_spg_1_1_struct_000055_spg1_relaxed.cif,-0.71386755,CsRbBiTe4_gen_output4_spg_1_1_struct_000055_spg1,3.142857142857143,1.9587584572574415
CrystalFormer-alex20,formula_Cs2TlSnSe6_gen_output0_spg_59_59_struct_000020_spg59_relaxed.cif,1.0003769,-2.7438272807755326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TlSnSe6_gen_output0_spg_59_59_struct_000020_spg59_relaxed.cif,-0.85237193,Cs2TlSnSe6_gen_output0_spg_59_59_struct_000020_spg59,2.4,1.3564659966250538
CrystalFormer-alex20,formula_Dy2Ho3Er7_gen_output4_spg_2_2_struct_000002_spg2_relaxed.cif,-0.00087174773,-0.296324968133114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Ho3Er7_gen_output4_spg_2_2_struct_000002_spg2_relaxed.cif,0.016637072,Dy2Ho3Er7_gen_output4_spg_2_2_struct_000002_spg2,12.0,0.0
CrystalFormer-alex20,formula_CsH3I_gen_output0_spg_152_152_struct_000055_spg152_relaxed.cif,0.99748373,-1.4235506574869834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsH3I_gen_output0_spg_152_152_struct_000055_spg152_relaxed.cif,-0.539225,CsH3I_gen_output0_spg_152_152_struct_000055_spg152,1.8,1.1661903789690602
CrystalFormer-alex20,formula_Cs3NdTl2Br9_gen_output7_spg_164_164_struct_000006_spg164_relaxed.cif,0.9990481,-1.0919195079290605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3NdTl2Br9_gen_output7_spg_164_164_struct_000006_spg164_relaxed.cif,-1.7816936,Cs3NdTl2Br9_gen_output7_spg_164_164_struct_000006_spg164,3.6,3.49857113690718
CrystalFormer-alex20,formula_Cu2Pt_gen_output0_spg_131_131_struct_000045_spg131_relaxed.cif,-0.0020988882,-1.969880748035068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2Pt_gen_output0_spg_131_131_struct_000045_spg131_relaxed.cif,-0.049495995,Cu2Pt_gen_output0_spg_131_131_struct_000045_spg131,8.0,0.0
CrystalFormer-alex20,formula_CsRbAlF6_gen_output0_spg_149_149_struct_000003_spg149_relaxed.cif,1.0026879,-0.6684724453978538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbAlF6_gen_output0_spg_149_149_struct_000003_spg149_relaxed.cif,-3.3232336,CsRbAlF6_gen_output0_spg_149_149_struct_000003_spg149,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Cs2RbNaF2_gen_output0_spg_59_59_struct_000097_spg59_relaxed.cif,0.017509207,-0.0997810100849512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbNaF2_gen_output0_spg_59_59_struct_000097_spg59_relaxed.cif,-2.0176916,Cs2RbNaF2_gen_output0_spg_59_59_struct_000097_spg59,3.3333333333333335,1.3743685418725535
CrystalFormer-alex20,formula_CsRhCl4_gen_output0_spg_88_88_struct_000054_spg88_relaxed.cif,1.0008881,-0.4949533728341341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRhCl4_gen_output0_spg_88_88_struct_000054_spg88_relaxed.cif,-1.4280142,CsRhCl4_gen_output0_spg_88_88_struct_000054_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Dy2Ga3Ni_gen_output0_spg_25_25_struct_000038_spg25_relaxed.cif,-0.0015657097,-0.7881014816308598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Ga3Ni_gen_output0_spg_25_25_struct_000038_spg25_relaxed.cif,-0.6821165,Dy2Ga3Ni_gen_output0_spg_25_25_struct_000038_spg25,5.666666666666667,3.815174380753199
CrystalFormer-alex20,formula_Cs4In4Ag_gen_output0_spg_137_137_struct_000052_spg137_relaxed.cif,0.0018092766,-1.0919687350460432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4In4Ag_gen_output0_spg_137_137_struct_000052_spg137_relaxed.cif,0.16833183,Cs4In4Ag_gen_output0_spg_137_137_struct_000052_spg137,4.0,2.8284271247461903
CrystalFormer-alex20,formula_Dy12TlPd6_gen_output0_spg_204_204_struct_000034_spg204_relaxed.cif,-0.00032984093,-1.7692739848627296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy12TlPd6_gen_output0_spg_204_204_struct_000034_spg204_relaxed.cif,-0.6389062,Dy12TlPd6_gen_output0_spg_204_204_struct_000034_spg204,2.210526315789474,2.483184444649568
CrystalFormer-alex20,formula_Cs2Ta2MoS6_gen_output0_spg_42_42_struct_000049_spg42_relaxed.cif,0.99963224,-0.0052602753407226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Ta2MoS6_gen_output0_spg_42_42_struct_000049_spg42_relaxed.cif,-1.5238992,Cs2Ta2MoS6_gen_output0_spg_42_42_struct_000049_spg42,3.090909090909091,1.4431370787625042
CrystalFormer-alex20,formula_CsHo(FeBr4)2_gen_output0_spg_155_155_struct_000064_spg155_relaxed.cif,1.0004567,-0.0258461612101452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsHo(FeBr4)2_gen_output0_spg_155_155_struct_000064_spg155_relaxed.cif,-1.5232375,CsHo(FeBr4)2_gen_output0_spg_155_155_struct_000064_spg155,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_Dy2HoEr_gen_output0_spg_59_59_struct_000032_spg59_relaxed.cif,-0.0008442253,-0.0958522525963564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2HoEr_gen_output0_spg_59_59_struct_000032_spg59_relaxed.cif,0.020164788,Dy2HoEr_gen_output0_spg_59_59_struct_000032_spg59,12.0,0.0
CrystalFormer-alex20,formula_CsPdPbCl6_gen_output0_spg_149_149_struct_000000_spg149_relaxed.cif,1.002408,-2.9164621130999304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsPdPbCl6_gen_output0_spg_149_149_struct_000000_spg149_relaxed.cif,-1.4748163,CsPdPbCl6_gen_output0_spg_149_149_struct_000000_spg149,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Dy(YGa3)2_gen_output0_spg_191_191_struct_000010_spg191_relaxed.cif,-0.0011775866,-1.0945812654203956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy(YGa3)2_gen_output0_spg_191_191_struct_000010_spg191_relaxed.cif,-0.64346445,Dy(YGa3)2_gen_output0_spg_191_191_struct_000010_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_CsNaThS2_gen_output0_spg_13_13_struct_000153_spg13_relaxed.cif,0.9989742,-2.619172059401965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNaThS2_gen_output0_spg_13_13_struct_000153_spg13_relaxed.cif,-1.60197,CsNaThS2_gen_output0_spg_13_13_struct_000153_spg13,3.2,1.6
CrystalFormer-alex20,formula_CsBe2MoF8_gen_output0_spg_148_148_struct_000021_spg148_relaxed.cif,1.001716,-2.421994366096481e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsBe2MoF8_gen_output0_spg_148_148_struct_000021_spg148_relaxed.cif,-3.260115,CsBe2MoF8_gen_output0_spg_148_148_struct_000021_spg148,2.3333333333333335,1.9720265943665385
CrystalFormer-alex20,formula_CsTl3(FeBr3)4_gen_output0_spg_155_155_struct_000057_spg155_relaxed.cif,0.9549936,-0.2544626254529417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTl3(FeBr3)4_gen_output0_spg_155_155_struct_000057_spg155_relaxed.cif,-0.9404714,CsTl3(FeBr3)4_gen_output0_spg_155_155_struct_000057_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_CsPd2PbCl8_gen_output0_spg_147_147_struct_000097_spg147_relaxed.cif,1.0013816,-1.215053835530941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsPd2PbCl8_gen_output0_spg_147_147_struct_000097_spg147_relaxed.cif,-1.2570733,CsPd2PbCl8_gen_output0_spg_147_147_struct_000097_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_CuBPd12_gen_output0_spg_97_97_struct_000027_spg97_relaxed.cif,0.00010235235,-5.3145243899057535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuBPd12_gen_output0_spg_97_97_struct_000027_spg97_relaxed.cif,-0.0043620765,CuBPd12_gen_output0_spg_97_97_struct_000027_spg97,4.571428571428571,1.6781914463529615
CrystalFormer-alex20,formula_Cs7K2Rb3_gen_output0_spg_8_8_struct_000070_spg8_relaxed.cif,-0.0009146854,-0.0560613123977692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs7K2Rb3_gen_output0_spg_8_8_struct_000070_spg8_relaxed.cif,-0.019181758,Cs7K2Rb3_gen_output0_spg_8_8_struct_000070_spg8,3.5,1.2583057392117916
CrystalFormer-alex20,formula_Dy(ZnCd)2_gen_output2_spg_74_74_struct_000034_spg74_relaxed.cif,-0.0012003705,-0.1319237735587563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy(ZnCd)2_gen_output2_spg_74_74_struct_000034_spg74_relaxed.cif,-0.29125953,Dy(ZnCd)2_gen_output2_spg_74_74_struct_000034_spg74,5.2,3.0594117081556704
CrystalFormer-alex20,formula_CsMgGaS2_gen_output0_spg_67_67_struct_000001_spg67_relaxed.cif,0.99875283,-1.4332885613210191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMgGaS2_gen_output0_spg_67_67_struct_000001_spg67_relaxed.cif,-1.3465779,CsMgGaS2_gen_output0_spg_67_67_struct_000001_spg67,3.6,1.4966629547095767
CrystalFormer-alex20,formula_CsAl4(TlCl4)3_gen_output0_spg_155_155_struct_000139_spg155_relaxed.cif,1.0013831,-4.828008710918574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsAl4(TlCl4)3_gen_output0_spg_155_155_struct_000139_spg155_relaxed.cif,-1.8979437,CsAl4(TlCl4)3_gen_output0_spg_155_155_struct_000139_spg155,2.4,1.9595917942265428
CrystalFormer-alex20,formula_CsDyCoF6_gen_output2_spg_74_74_struct_000003_spg74_relaxed.cif,1.0009702,-1.2482216521972989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsDyCoF6_gen_output2_spg_74_74_struct_000003_spg74_relaxed.cif,-3.4643402,CsDyCoF6_gen_output2_spg_74_74_struct_000003_spg74,3.2222222222222223,1.74977952755818
CrystalFormer-alex20,formula_Dy2PbAu2_gen_output0_spg_127_127_struct_000040_spg127_relaxed.cif,-1.0799617e-05,-4.049156956584205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2PbAu2_gen_output0_spg_127_127_struct_000040_spg127_relaxed.cif,-0.78255713,Dy2PbAu2_gen_output0_spg_127_127_struct_000040_spg127,6.0,1.0954451150103321
CrystalFormer-alex20,formula_CsLaScF6_gen_output3_spg_74_74_struct_000009_spg74_relaxed.cif,1.0015053,-1.4514359337170113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsLaScF6_gen_output3_spg_74_74_struct_000009_spg74_relaxed.cif,-4.109302,CsLaScF6_gen_output3_spg_74_74_struct_000009_spg74,2.3333333333333335,1.9999999999999998
CrystalFormer-alex20,formula_Cs4K4Na_gen_output0_spg_86_86_struct_000019_spg86_relaxed.cif,0.026845433,-0.0174064012840383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4K4Na_gen_output0_spg_86_86_struct_000019_spg86_relaxed.cif,0.029667467,Cs4K4Na_gen_output0_spg_86_86_struct_000019_spg86,1.7777777777777777,0.9162456945817024
CrystalFormer-alex20,formula_Cs2TmI5_gen_output0_spg_107_107_struct_000016_spg107_relaxed.cif,0.99482524,-0.8594166298748658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TmI5_gen_output0_spg_107_107_struct_000016_spg107_relaxed.cif,-1.7407961,Cs2TmI5_gen_output0_spg_107_107_struct_000016_spg107,3.75,3.832427429188973
CrystalFormer-alex20,formula_Cs4Cd(GaCl4)3_gen_output0_spg_229_229_struct_000034_spg229_relaxed.cif,0.00016012043,-5.747287673743944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Cd(GaCl4)3_gen_output0_spg_229_229_struct_000034_spg229_relaxed.cif,-1.8371506,Cs4Cd(GaCl4)3_gen_output0_spg_229_229_struct_000034_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_CsK3Cl8_gen_output0_spg_148_148_struct_000130_spg148_relaxed.cif,1.0021013,-2.619714181346968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK3Cl8_gen_output0_spg_148_148_struct_000130_spg148_relaxed.cif,-1.0612488,CsK3Cl8_gen_output0_spg_148_148_struct_000130_spg148,4.833333333333333,0.6871842709362769
CrystalFormer-alex20,formula_CsKWO6_gen_output0_spg_182_182_struct_000016_spg182_relaxed.cif,1.0000681,-0.4995956772094843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKWO6_gen_output0_spg_182_182_struct_000016_spg182_relaxed.cif,-1.6041765,CsKWO6_gen_output0_spg_182_182_struct_000016_spg182,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_CsCaSnCl6_gen_output2_spg_74_74_struct_000008_spg74_relaxed.cif,0.9999826,-4.279947190190934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCaSnCl6_gen_output2_spg_74_74_struct_000008_spg74_relaxed.cif,-2.0378213,CsCaSnCl6_gen_output2_spg_74_74_struct_000008_spg74,3.2222222222222223,1.74977952755818
CrystalFormer-alex20,formula_CsNpPbCl6_gen_output0_spg_102_102_struct_000042_spg102_relaxed.cif,1.0009723,-0.5612374941742928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNpPbCl6_gen_output0_spg_102_102_struct_000042_spg102_relaxed.cif,-1.9879243,CsNpPbCl6_gen_output0_spg_102_102_struct_000042_spg102,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_CsTl3AgHgS4_gen_output0_spg_1_1_struct_000256_spg1_relaxed.cif,0.99903774,-0.168081889028766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTl3AgHgS4_gen_output0_spg_1_1_struct_000256_spg1_relaxed.cif,-0.5698795,CsTl3AgHgS4_gen_output0_spg_1_1_struct_000256_spg1,2.2,1.1661903789690602
CrystalFormer-alex20,formula_CsRb(TeO3)2_gen_output4_spg_194_194_struct_000097_spg194_relaxed.cif,-0.00036987662,-4.473369032753013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRb(TeO3)2_gen_output4_spg_194_194_struct_000097_spg194_relaxed.cif,-0.053051695,CsRb(TeO3)2_gen_output4_spg_194_194_struct_000097_spg194,3.5,2.1095023109728985
CrystalFormer-alex20,formula_Cu3Pt4_gen_output0_spg_176_176_struct_000144_spg176_relaxed.cif,-0.001356788,-4.5884464039243604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu3Pt4_gen_output0_spg_176_176_struct_000144_spg176_relaxed.cif,-0.17786598,Cu3Pt4_gen_output0_spg_176_176_struct_000144_spg176,12.0,0.0
CrystalFormer-alex20,formula_CuAgCl2_gen_output0_spg_122_122_struct_000052_spg122_relaxed.cif,1.0028003,-0.0221987517056089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuAgCl2_gen_output0_spg_122_122_struct_000052_spg122_relaxed.cif,-0.71677506,CuAgCl2_gen_output0_spg_122_122_struct_000052_spg122,3.0,1.0
CrystalFormer-alex20,formula_Cs2SrCdSb2_gen_output0_spg_72_72_struct_000025_spg72_relaxed.cif,0.9996083,-7.385202981140996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2SrCdSb2_gen_output0_spg_72_72_struct_000025_spg72_relaxed.cif,-0.6536246,Cs2SrCdSb2_gen_output0_spg_72_72_struct_000025_spg72,4.0,0.0
CrystalFormer-alex20,formula_Cs4SrU3O12_gen_output0_spg_229_229_struct_000003_spg229_relaxed.cif,1.000906,-5.450869797080589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4SrU3O12_gen_output0_spg_229_229_struct_000003_spg229_relaxed.cif,-3.1625838,Cs4SrU3O12_gen_output0_spg_229_229_struct_000003_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_CsK3_gen_output0_spg_6_6_struct_000026_spg6_relaxed.cif,-0.003470581,-0.7149644971588099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK3_gen_output0_spg_6_6_struct_000026_spg6_relaxed.cif,0.020112187,CsK3_gen_output0_spg_6_6_struct_000026_spg6,4.25,0.82915619758885
CrystalFormer-alex20,formula_Cs4TlCl2_gen_output0_spg_122_122_struct_000099_spg122_relaxed.cif,0.9973006,-0.0890761919815155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4TlCl2_gen_output0_spg_122_122_struct_000099_spg122_relaxed.cif,-1.3959881,Cs4TlCl2_gen_output0_spg_122_122_struct_000099_spg122,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_CsRbHgTe_gen_output1_spg_6_6_struct_000059_spg6_relaxed.cif,0.9993532,-0.6143909688190341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbHgTe_gen_output1_spg_6_6_struct_000059_spg6_relaxed.cif,-0.7748786,CsRbHgTe_gen_output1_spg_6_6_struct_000059_spg6,4.25,1.7853571071357126
CrystalFormer-alex20,formula_Cs3(SbSe2)2_gen_output0_spg_46_46_struct_000041_spg46_relaxed.cif,0.99907017,-0.655540353350776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3(SbSe2)2_gen_output0_spg_46_46_struct_000041_spg46_relaxed.cif,-1.0141019,Cs3(SbSe2)2_gen_output0_spg_46_46_struct_000041_spg46,2.7777777777777777,2.0964402515681346
CrystalFormer-alex20,formula_CsAlI4_gen_output0_spg_82_82_struct_000078_spg82_relaxed.cif,0.99830556,-0.0474892515750421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsAlI4_gen_output0_spg_82_82_struct_000078_spg82_relaxed.cif,-1.3409543,CsAlI4_gen_output0_spg_82_82_struct_000078_spg82,3.3333333333333335,4.027681991198191
CrystalFormer-alex20,formula_CsNa2ScI5_gen_output3_spg_5_5_struct_000029_spg5_relaxed.cif,0.9986365,-0.8798128225941154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNa2ScI5_gen_output3_spg_5_5_struct_000029_spg5_relaxed.cif,-1.4600241,CsNa2ScI5_gen_output3_spg_5_5_struct_000029_spg5,2.6666666666666665,1.1547005383792515
CrystalFormer-alex20,formula_Cu3SnO4_gen_output0_spg_121_121_struct_000236_spg121_relaxed.cif,0.00017275661,-2.085774065472865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu3SnO4_gen_output0_spg_121_121_struct_000236_spg121_relaxed.cif,-1.1301248,Cu3SnO4_gen_output0_spg_121_121_struct_000236_spg121,4.0,0.0
CrystalFormer-alex20,formula_CsGaH8_gen_output0_spg_100_100_struct_000020_spg100_relaxed.cif,-0.0008856468,-4.135121724029832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsGaH8_gen_output0_spg_100_100_struct_000020_spg100_relaxed.cif,-0.095490925,CsGaH8_gen_output0_spg_100_100_struct_000020_spg100,2.4,3.32264954516723
CrystalFormer-alex20,formula_CsCu2S_gen_output0_spg_33_33_struct_000003_spg33_relaxed.cif,0.9996605,-0.0517891816479378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCu2S_gen_output0_spg_33_33_struct_000003_spg33_relaxed.cif,-0.5843026,CsCu2S_gen_output0_spg_33_33_struct_000003_spg33,5.25,1.479019945774904
CrystalFormer-alex20,formula_Cs2Rb2Tl3In5_gen_output0_spg_150_150_struct_000031_spg150_relaxed.cif,-0.0010287724,-0.200632056522974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Rb2Tl3In5_gen_output0_spg_150_150_struct_000031_spg150_relaxed.cif,-0.100458585,Cs2Rb2Tl3In5_gen_output0_spg_150_150_struct_000031_spg150,5.166666666666667,1.404358295529393
CrystalFormer-alex20,formula_CuPt_gen_output0_spg_47_47_struct_000058_spg47_relaxed.cif,-0.0019383505,-1.3022544479414274e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuPt_gen_output0_spg_47_47_struct_000058_spg47_relaxed.cif,-0.19901846,CuPt_gen_output0_spg_47_47_struct_000058_spg47,12.0,0.0
CrystalFormer-alex20,formula_CsGa3Hg_gen_output9_spg_221_221_struct_000089_spg221_relaxed.cif,0.00034903735,-1.744493078449605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsGa3Hg_gen_output9_spg_221_221_struct_000089_spg221_relaxed.cif,0.09599438,CsGa3Hg_gen_output9_spg_221_221_struct_000089_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Dy2ErCuSe5_gen_output2_spg_36_36_struct_000006_spg36_relaxed.cif,1.0006526,-0.0463512595420453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2ErCuSe5_gen_output2_spg_36_36_struct_000006_spg36_relaxed.cif,-1.6077722,Dy2ErCuSe5_gen_output2_spg_36_36_struct_000006_spg36,4.333333333333333,2.4037008503093267
CrystalFormer-alex20,formula_Cu3BTe3_gen_output0_spg_182_182_struct_000062_spg182_relaxed.cif,0.9989505,-18.50569546118072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu3BTe3_gen_output0_spg_182_182_struct_000062_spg182_relaxed.cif,1.1761948,Cu3BTe3_gen_output0_spg_182_182_struct_000062_spg182,2.5714285714285716,1.3997084244475304
CrystalFormer-alex20,formula_CsPrV2F8_gen_output0_spg_155_155_struct_000055_spg155_relaxed.cif,0.98471165,-1.7705857717414624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsPrV2F8_gen_output0_spg_155_155_struct_000055_spg155_relaxed.cif,-3.4345696,CsPrV2F8_gen_output0_spg_155_155_struct_000055_spg155,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_Cs4Ga3PbBr12_gen_output1_spg_229_229_struct_000004_spg229_relaxed.cif,1.0001599,-2.9721553864087924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Ga3PbBr12_gen_output1_spg_229_229_struct_000004_spg229_relaxed.cif,-1.3798307,Cs4Ga3PbBr12_gen_output1_spg_229_229_struct_000004_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Cs2RbCe3O8_gen_output3_spg_160_160_struct_000027_spg160_relaxed.cif,1.0001698,-0.0485594433371904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbCe3O8_gen_output3_spg_160_160_struct_000027_spg160_relaxed.cif,-2.9152343,Cs2RbCe3O8_gen_output3_spg_160_160_struct_000027_spg160,3.5,1.679710859472121
CrystalFormer-alex20,formula_Cs4FeF5_gen_output1_spg_87_87_struct_000047_spg87_relaxed.cif,1.0007586,-0.7965769512890158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4FeF5_gen_output1_spg_87_87_struct_000047_spg87_relaxed.cif,-2.656803,Cs4FeF5_gen_output1_spg_87_87_struct_000047_spg87,2.2,1.5362291495737215
CrystalFormer-alex20,formula_Cs3AlI5_gen_output2_spg_140_140_struct_000060_spg140_relaxed.cif,0.999773,-1.153825167623883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3AlI5_gen_output2_spg_140_140_struct_000060_spg140_relaxed.cif,-1.4679888,Cs3AlI5_gen_output2_spg_140_140_struct_000060_spg140,2.6666666666666665,1.7638342073763935
CrystalFormer-alex20,formula_CsZn2CdF8_gen_output0_spg_147_147_struct_000014_spg147_relaxed.cif,0.9996991,-0.2474323039132774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsZn2CdF8_gen_output0_spg_147_147_struct_000014_spg147_relaxed.cif,-2.4779732,CsZn2CdF8_gen_output0_spg_147_147_struct_000014_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_Dy2Mg7_gen_output0_spg_64_64_struct_000071_spg64_relaxed.cif,-0.00068584085,-0.4491355721465381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Mg7_gen_output0_spg_64_64_struct_000071_spg64_relaxed.cif,-0.003227532,Dy2Mg7_gen_output0_spg_64_64_struct_000071_spg64,6.888888888888889,2.3306863292670035
CrystalFormer-alex20,formula_Cs2Rb(CdTe2)2_gen_output3_spg_12_12_struct_000061_spg12_relaxed.cif,0.9979743,-0.2252076023656242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Rb(CdTe2)2_gen_output3_spg_12_12_struct_000061_spg12_relaxed.cif,-0.9476136,Cs2Rb(CdTe2)2_gen_output3_spg_12_12_struct_000061_spg12,4.444444444444445,2.8327886186626583
CrystalFormer-alex20,formula_CsNpTiCl6_gen_output3_spg_5_5_struct_000019_spg5_relaxed.cif,0.9995022,-0.0319382340925086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNpTiCl6_gen_output3_spg_5_5_struct_000019_spg5_relaxed.cif,-2.1023269,CsNpTiCl6_gen_output3_spg_5_5_struct_000019_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Cs3HoFe2F9_gen_output4_spg_164_164_struct_000007_spg164_relaxed.cif,0.9984275,-2.9976652582706964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3HoFe2F9_gen_output4_spg_164_164_struct_000007_spg164_relaxed.cif,-3.1400614,Cs3HoFe2F9_gen_output4_spg_164_164_struct_000007_spg164,4.8,3.9191835884530852
CrystalFormer-alex20,formula_CsHf(SnO2)2_gen_output0_spg_150_150_struct_000016_spg150_relaxed.cif,0.004472427,-0.4076501801093558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsHf(SnO2)2_gen_output0_spg_150_150_struct_000016_spg150_relaxed.cif,-2.0848012,CsHf(SnO2)2_gen_output0_spg_150_150_struct_000016_spg150,3.75,1.299038105676658
CrystalFormer-alex20,formula_CsYTeSe_gen_output3_spg_160_160_struct_000067_spg160_relaxed.cif,0.99970436,8.945903944304217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsYTeSe_gen_output3_spg_160_160_struct_000067_spg160_relaxed.cif,-1.740651,CsYTeSe_gen_output3_spg_160_160_struct_000067_spg160,4.5,1.5
CrystalFormer-alex20,formula_CsRb3Te4_gen_output0_spg_9_9_struct_000083_spg9_relaxed.cif,0.9988705,-0.099041762625834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRb3Te4_gen_output0_spg_9_9_struct_000083_spg9_relaxed.cif,-0.8978934,CsRb3Te4_gen_output0_spg_9_9_struct_000083_spg9,3.5,2.449489742783178
CrystalFormer-alex20,formula_Cu2AgGeSe4_gen_output0_spg_121_121_struct_000207_spg121_relaxed.cif,1.4267862e-05,-6.093176528542351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2AgGeSe4_gen_output0_spg_121_121_struct_000207_spg121_relaxed.cif,-0.29038024,Cu2AgGeSe4_gen_output0_spg_121_121_struct_000207_spg121,4.0,0.0
CrystalFormer-alex20,formula_Dy2Ho6Er_gen_output2_spg_65_65_struct_000056_spg65_relaxed.cif,-0.000876829,-0.7416351219208713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Ho6Er_gen_output2_spg_65_65_struct_000056_spg65_relaxed.cif,0.12347907,Dy2Ho6Er_gen_output2_spg_65_65_struct_000056_spg65,6.666666666666667,2.3570226039551585
CrystalFormer-alex20,formula_Cu3NiTe4_gen_output0_spg_215_215_struct_000000_spg215_relaxed.cif,0.00083691627,-2.7277293557924136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu3NiTe4_gen_output0_spg_215_215_struct_000000_spg215_relaxed.cif,-0.1892757,Cu3NiTe4_gen_output0_spg_215_215_struct_000000_spg215,4.75,1.984313483298443
CrystalFormer-alex20,formula_CsCrS3_gen_output0_spg_136_136_struct_000099_spg136_relaxed.cif,0.99876046,-0.0628630474640723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCrS3_gen_output0_spg_136_136_struct_000099_spg136_relaxed.cif,-1.2104378,CsCrS3_gen_output0_spg_136_136_struct_000099_spg136,3.2,2.638181191654584
CrystalFormer-alex20,formula_CuSnSeO2_gen_output0_spg_7_7_struct_000062_spg7_relaxed.cif,1.0002774,-0.0548280696478851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuSnSeO2_gen_output0_spg_7_7_struct_000062_spg7_relaxed.cif,-1.0468494,CuSnSeO2_gen_output0_spg_7_7_struct_000062_spg7,1.6,0.8
CrystalFormer-alex20,formula_Cs4Rb(YI4)3_gen_output1_spg_229_229_struct_000034_spg229_relaxed.cif,1.0003486,-0.1847529386231934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Rb(YI4)3_gen_output1_spg_229_229_struct_000034_spg229_relaxed.cif,-1.7141044,Cs4Rb(YI4)3_gen_output1_spg_229_229_struct_000034_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_CsRhCl2_gen_output0_spg_122_122_struct_000263_spg122_relaxed.cif,-0.0007960461,-3.67901468535627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRhCl2_gen_output0_spg_122_122_struct_000263_spg122_relaxed.cif,-1.2782288,CsRhCl2_gen_output0_spg_122_122_struct_000263_spg122,4.5,3.278719262151
CrystalFormer-alex20,formula_CuS_gen_output1_spg_6_6_struct_000044_spg6_relaxed.cif,0.006714344,-1.0786967580269249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuS_gen_output1_spg_6_6_struct_000044_spg6_relaxed.cif,-0.449826,CuS_gen_output1_spg_6_6_struct_000044_spg6,3.1666666666666665,1.3437096247164249
CrystalFormer-alex20,formula_Cs4Rb(PdCl4)3_gen_output0_spg_229_229_struct_000065_spg229_relaxed.cif,1.0015615,-4.37189618660624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Rb(PdCl4)3_gen_output0_spg_229_229_struct_000065_spg229_relaxed.cif,-1.583258,Cs4Rb(PdCl4)3_gen_output0_spg_229_229_struct_000065_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_Cs2RbTe_gen_output0_spg_19_19_struct_000061_spg19_relaxed.cif,0.99818015,-0.0089447312280264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbTe_gen_output0_spg_19_19_struct_000061_spg19_relaxed.cif,-0.8140068,Cs2RbTe_gen_output0_spg_19_19_struct_000061_spg19,2.5,1.5
CrystalFormer-alex20,formula_CsNaCuF5_gen_output0_spg_152_152_struct_000058_spg152_relaxed.cif,0.99740934,-3.5483809375729733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNaCuF5_gen_output0_spg_152_152_struct_000058_spg152_relaxed.cif,-2.2273443,CsNaCuF5_gen_output0_spg_152_152_struct_000058_spg152,1.75,1.0897247358851685
CrystalFormer-alex20,formula_Dy(TmS2)2_gen_output7_spg_63_63_struct_000006_spg63_relaxed.cif,-0.0025967471,-1.1697059382389838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy(TmS2)2_gen_output7_spg_63_63_struct_000006_spg63_relaxed.cif,-2.37634,Dy(TmS2)2_gen_output7_spg_63_63_struct_000006_spg63,5.142857142857143,0.8329931278350428
CrystalFormer-alex20,formula_CuPNO_gen_output0_spg_33_33_struct_000057_spg33_relaxed.cif,-0.0006659962,-0.0343270679739687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuPNO_gen_output0_spg_33_33_struct_000057_spg33_relaxed.cif,-0.9133836,CuPNO_gen_output0_spg_33_33_struct_000057_spg33,2.25,0.82915619758885
CrystalFormer-alex20,formula_Dy2Ga3Cu4Pd_gen_output0_spg_115_115_struct_000053_spg115_relaxed.cif,-0.0007382035,-0.0204644793099368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Ga3Cu4Pd_gen_output0_spg_115_115_struct_000053_spg115_relaxed.cif,-0.49250737,Dy2Ga3Cu4Pd_gen_output0_spg_115_115_struct_000053_spg115,6.0,1.6733200530681511
CrystalFormer-alex20,formula_CuAg2Cl5_gen_output0_spg_7_7_struct_000057_spg7_relaxed.cif,1.0005178,-0.0263847984051042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuAg2Cl5_gen_output0_spg_7_7_struct_000057_spg7_relaxed.cif,-0.79142463,CuAg2Cl5_gen_output0_spg_7_7_struct_000057_spg7,2.375,1.4086784586980805
CrystalFormer-alex20,formula_CsNaTe2Pb_gen_output0_spg_67_67_struct_000004_spg67_relaxed.cif,0.99839604,-1.6415300488926454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNaTe2Pb_gen_output0_spg_67_67_struct_000004_spg67_relaxed.cif,-0.90445256,CsNaTe2Pb_gen_output0_spg_67_67_struct_000004_spg67,4.4,1.3564659966250538
CrystalFormer-alex20,formula_Cs4FeP4_gen_output0_spg_137_137_struct_000054_spg137_relaxed.cif,0.9997513,-1.6125447578296292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4FeP4_gen_output0_spg_137_137_struct_000054_spg137_relaxed.cif,-0.38943076,Cs4FeP4_gen_output0_spg_137_137_struct_000054_spg137,4.0,2.8284271247461903
CrystalFormer-alex20,formula_Dy2Os2Pb_gen_output1_spg_65_65_struct_000083_spg65_relaxed.cif,-0.00052507594,-0.7613543183503559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Os2Pb_gen_output1_spg_65_65_struct_000083_spg65_relaxed.cif,-0.28940144,Dy2Os2Pb_gen_output1_spg_65_65_struct_000083_spg65,3.6,1.9595917942265426
CrystalFormer-alex20,formula_CsK2NaCe2O6_gen_output0_spg_150_150_struct_000006_spg150_relaxed.cif,0.99801123,-4.910376310969749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK2NaCe2O6_gen_output0_spg_150_150_struct_000006_spg150_relaxed.cif,-2.2303588,CsK2NaCe2O6_gen_output0_spg_150_150_struct_000006_spg150,2.5,1.8027756377319946
CrystalFormer-alex20,formula_CuAgAs_gen_output0_spg_186_186_struct_000138_spg186_relaxed.cif,-0.00050396845,-0.0987908864526627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuAgAs_gen_output0_spg_186_186_struct_000138_spg186_relaxed.cif,0.07369132,CuAgAs_gen_output0_spg_186_186_struct_000138_spg186,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_Cs2RbNaF4_gen_output6_spg_15_15_struct_000091_spg15_relaxed.cif,1.0007844,-0.4504107696494703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbNaF4_gen_output6_spg_15_15_struct_000091_spg15_relaxed.cif,-2.8286576,Cs2RbNaF4_gen_output6_spg_15_15_struct_000091_spg15,3.0,2.1213203435596424
CrystalFormer-alex20,formula_Cs2PtAuF4_gen_output0_spg_121_121_struct_000097_spg121_relaxed.cif,0.00031103566,-3.076206839011381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2PtAuF4_gen_output0_spg_121_121_struct_000097_spg121_relaxed.cif,-1.8248184,Cs2PtAuF4_gen_output0_spg_121_121_struct_000097_spg121,5.0,4.123105625617661
CrystalFormer-alex20,formula_Cs2RbNdBr6_gen_output0_spg_14_14_struct_000125_spg14_relaxed.cif,0.99759555,-0.31545602732173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbNdBr6_gen_output0_spg_14_14_struct_000125_spg14_relaxed.cif,-2.1967595,Cs2RbNdBr6_gen_output0_spg_14_14_struct_000125_spg14,3.0,2.449489742783178
CrystalFormer-alex20,formula_Cs3CuS7_gen_output0_spg_174_174_struct_000013_spg174_relaxed.cif,0.0016965121,-1.9586755324706744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3CuS7_gen_output0_spg_174_174_struct_000013_spg174_relaxed.cif,-0.8527322,Cs3CuS7_gen_output0_spg_174_174_struct_000013_spg174,3.272727272727273,2.135880022631042
CrystalFormer-alex20,formula_CuTeSe2_gen_output0_spg_9_9_struct_000011_spg9_relaxed.cif,0.0012579188,-0.1128822670184856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuTeSe2_gen_output0_spg_9_9_struct_000011_spg9_relaxed.cif,-0.5106387,CuTeSe2_gen_output0_spg_9_9_struct_000011_spg9,3.25,0.82915619758885
CrystalFormer-alex20,formula_Cs2Rb4Tl3_gen_output1_spg_5_5_struct_000083_spg5_relaxed.cif,-1.7173588e-05,-0.0353816961766735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Rb4Tl3_gen_output1_spg_5_5_struct_000083_spg5_relaxed.cif,-0.10956532,Cs2Rb4Tl3_gen_output1_spg_5_5_struct_000083_spg5,2.0,0.6666666666666666
CrystalFormer-alex20,formula_CsMgNpF6_gen_output0_spg_74_74_struct_000007_spg74_relaxed.cif,1.0015068,-2.124063564274768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMgNpF6_gen_output0_spg_74_74_struct_000007_spg74_relaxed.cif,-3.6979895,CsMgNpF6_gen_output0_spg_74_74_struct_000007_spg74,3.3333333333333335,3.0550504633038935
CrystalFormer-alex20,formula_CsTlCdIn_gen_output1_spg_160_160_struct_000088_spg160_relaxed.cif,-0.0024360344,-0.065778588974631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTlCdIn_gen_output1_spg_160_160_struct_000088_spg160_relaxed.cif,-0.15627022,CsTlCdIn_gen_output1_spg_160_160_struct_000088_spg160,5.5,1.5
CrystalFormer-alex20,formula_Cs2Sr(InCl3)2_gen_output0_spg_147_147_struct_000053_spg147_relaxed.cif,0.99925625,-1.0189383119031305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Sr(InCl3)2_gen_output0_spg_147_147_struct_000053_spg147_relaxed.cif,-2.0042188,Cs2Sr(InCl3)2_gen_output0_spg_147_147_struct_000053_spg147,3.272727272727273,1.7104443383842527
CrystalFormer-alex20,formula_CsNpSnSeS2_gen_output0_spg_11_11_struct_000135_spg11_relaxed.cif,0.9993299,-7.518929811268567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNpSnSeS2_gen_output0_spg_11_11_struct_000135_spg11_relaxed.cif,-1.3878813,CsNpSnSeS2_gen_output0_spg_11_11_struct_000135_spg11,3.8333333333333335,1.2133516482134197
CrystalFormer-alex20,formula_Cu2Se2S_gen_output0_spg_128_128_struct_000011_spg128_relaxed.cif,0.0024689622,-2.818260926503948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2Se2S_gen_output0_spg_128_128_struct_000011_spg128_relaxed.cif,-0.31227317,Cu2Se2S_gen_output0_spg_128_128_struct_000011_spg128,2.4,0.8
CrystalFormer-alex20,formula_CsHoBiTe7_gen_output2_spg_4_4_struct_000024_spg4_relaxed.cif,1.0004294,-0.3001040624241137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsHoBiTe7_gen_output2_spg_4_4_struct_000024_spg4_relaxed.cif,-1.0125792,CsHoBiTe7_gen_output2_spg_4_4_struct_000024_spg4,2.9,1.7
CrystalFormer-alex20,formula_CsRb5Tl3Pb_gen_output0_spg_35_35_struct_000018_spg35_relaxed.cif,0.0004452169,-0.0431058504572268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRb5Tl3Pb_gen_output0_spg_35_35_struct_000018_spg35_relaxed.cif,-0.11249064,CsRb5Tl3Pb_gen_output0_spg_35_35_struct_000018_spg35,2.7,1.2688577540449522
CrystalFormer-alex20,formula_Dy2Ho3ErTe6_gen_output1_spg_12_12_struct_000004_spg12_relaxed.cif,0.0004016608,-1.2688536982177887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Ho3ErTe6_gen_output1_spg_12_12_struct_000004_spg12_relaxed.cif,-1.3818643,Dy2Ho3ErTe6_gen_output1_spg_12_12_struct_000004_spg12,6.0,0.0
CrystalFormer-alex20,formula_CsNpBiO6_gen_output0_spg_74_74_struct_000045_spg74_relaxed.cif,0.99858725,-10.181295497477366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNpBiO6_gen_output0_spg_74_74_struct_000045_spg74_relaxed.cif,-2.4561656,CsNpBiO6_gen_output0_spg_74_74_struct_000045_spg74,2.7777777777777777,2.0964402515681346
CrystalFormer-alex20,formula_Dy12ZnCo6_gen_output0_spg_204_204_struct_000006_spg204_relaxed.cif,-0.0020667575,-1.6175546177977854e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy12ZnCo6_gen_output0_spg_204_204_struct_000006_spg204_relaxed.cif,-0.22296983,Dy12ZnCo6_gen_output0_spg_204_204_struct_000006_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Cs2SbAsSe6_gen_output0_spg_59_59_struct_000054_spg59_relaxed.cif,1.0007122,-0.5496541180263551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2SbAsSe6_gen_output0_spg_59_59_struct_000054_spg59_relaxed.cif,-0.77229035,Cs2SbAsSe6_gen_output0_spg_59_59_struct_000054_spg59,3.0,2.756809750418044
CrystalFormer-alex20,formula_Cs8Rb6I_gen_output0_spg_147_147_struct_000042_spg147_relaxed.cif,-0.0020060241,-0.0454259945739398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs8Rb6I_gen_output0_spg_147_147_struct_000042_spg147_relaxed.cif,-0.38737458,Cs8Rb6I_gen_output0_spg_147_147_struct_000042_spg147,3.2,2.6381811916545845
CrystalFormer-alex20,formula_CsKH6_gen_output0_spg_20_20_struct_000023_spg20_relaxed.cif,0.99892676,-2.417778780615784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKH6_gen_output0_spg_20_20_struct_000023_spg20_relaxed.cif,-0.2172243,CsKH6_gen_output0_spg_20_20_struct_000023_spg20,3.5,2.6457513110645907
CrystalFormer-alex20,formula_CuNi4P2Rh_gen_output0_spg_9_9_struct_000062_spg9_relaxed.cif,0.0006407462,-1.1132346352498588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuNi4P2Rh_gen_output0_spg_9_9_struct_000062_spg9_relaxed.cif,-0.4037497,CuNi4P2Rh_gen_output0_spg_9_9_struct_000062_spg9,3.625,1.79843682124227
CrystalFormer-alex20,formula_CsNaCr2O8_gen_output0_spg_147_147_struct_000095_spg147_relaxed.cif,1.0000718,-3.1149548401555765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNaCr2O8_gen_output0_spg_147_147_struct_000095_spg147_relaxed.cif,-1.8929592,CsNaCr2O8_gen_output0_spg_147_147_struct_000095_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_CsMnTl2F6_gen_output0_spg_59_59_struct_000016_spg59_relaxed.cif,1.0010068,-4.07983104418471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMnTl2F6_gen_output0_spg_59_59_struct_000016_spg59_relaxed.cif,-2.5791104,CsMnTl2F6_gen_output0_spg_59_59_struct_000016_spg59,2.6,2.0099751242241783
CrystalFormer-alex20,formula_CsMnFeCl6_gen_output2_spg_5_5_struct_000013_spg5_relaxed.cif,0.99906945,-0.3691456109334889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMnFeCl6_gen_output2_spg_5_5_struct_000013_spg5_relaxed.cif,-1.5553187,CsMnFeCl6_gen_output2_spg_5_5_struct_000013_spg5,2.4444444444444446,2.165954298846436
CrystalFormer-alex20,formula_Cs3KH4_gen_output0_spg_157_157_struct_000006_spg157_relaxed.cif,0.99787736,-14.321474897474438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3KH4_gen_output0_spg_157_157_struct_000006_spg157_relaxed.cif,0.42251638,Cs3KH4_gen_output0_spg_157_157_struct_000006_spg157,2.5,2.0615528128088303
CrystalFormer-alex20,formula_CsCdIn2_gen_output1_spg_99_99_struct_000046_spg99_relaxed.cif,-0.0015979521,-0.9063061423210858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCdIn2_gen_output1_spg_99_99_struct_000046_spg99_relaxed.cif,-0.09630656,CsCdIn2_gen_output1_spg_99_99_struct_000046_spg99,7.75,3.2691742076555053
CrystalFormer-alex20,formula_Cs2TlSnCl6_gen_output48_spg_225_225_struct_000013_spg225_relaxed.cif,0.0030441135,-3.4733640520428195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TlSnCl6_gen_output48_spg_225_225_struct_000013_spg225_relaxed.cif,-1.7780963,Cs2TlSnCl6_gen_output48_spg_225_225_struct_000013_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_CsNpAlO6_gen_output0_spg_149_149_struct_000016_spg149_relaxed.cif,0.99940693,-0.1162605204910817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNpAlO6_gen_output0_spg_149_149_struct_000016_spg149_relaxed.cif,-2.6916356,CsNpAlO6_gen_output0_spg_149_149_struct_000016_spg149,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_CsNpO3_gen_output0_spg_229_229_struct_000049_spg229_relaxed.cif,0.005579427,-7.24056453403669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNpO3_gen_output0_spg_229_229_struct_000049_spg229_relaxed.cif,-2.9993465,CsNpO3_gen_output0_spg_229_229_struct_000049_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_CuRe2W_gen_output0_spg_40_40_struct_000026_spg40_relaxed.cif,-0.00034244359,-0.0334404395646713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuRe2W_gen_output0_spg_40_40_struct_000026_spg40_relaxed.cif,0.055245742,CuRe2W_gen_output0_spg_40_40_struct_000026_spg40,12.0,0.0
CrystalFormer-alex20,formula_CsEr3Be4F12_gen_output0_spg_155_155_struct_000065_spg155_relaxed.cif,0.999787,-7.455229885020311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsEr3Be4F12_gen_output0_spg_155_155_struct_000065_spg155_relaxed.cif,-3.1610377,CsEr3Be4F12_gen_output0_spg_155_155_struct_000065_spg155,2.1,1.4798648586948742
CrystalFormer-alex20,formula_CsSn2MoCl8_gen_output1_spg_2_2_struct_000018_spg2_relaxed.cif,0.9988811,-0.16505955972504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSn2MoCl8_gen_output1_spg_2_2_struct_000018_spg2_relaxed.cif,-1.4917084,CsSn2MoCl8_gen_output1_spg_2_2_struct_000018_spg2,2.1666666666666665,1.7716909687891087
CrystalFormer-alex20,formula_Dy2Er5Th4Sc_gen_output4_spg_2_2_struct_000043_spg2_relaxed.cif,-0.0008510463,-5.82283392614157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Er5Th4Sc_gen_output4_spg_2_2_struct_000043_spg2_relaxed.cif,0.031035542,Dy2Er5Th4Sc_gen_output4_spg_2_2_struct_000043_spg2,7.166666666666667,3.507927529974865
CrystalFormer-alex20,formula_CsTl3(AuBr3)4_gen_output0_spg_155_155_struct_000133_spg155_relaxed.cif,0.9990336,-1.996871757267004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTl3(AuBr3)4_gen_output0_spg_155_155_struct_000133_spg155_relaxed.cif,-0.89603806,CsTl3(AuBr3)4_gen_output0_spg_155_155_struct_000133_spg155,2.4,1.881488772222678
CrystalFormer-alex20,formula_CsTiF3_gen_output0_spg_7_7_struct_000045_spg7_relaxed.cif,0.003355801,-4.098806157367871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTiF3_gen_output0_spg_7_7_struct_000045_spg7_relaxed.cif,-3.0934005,CsTiF3_gen_output0_spg_7_7_struct_000045_spg7,3.2,2.638181191654584
CrystalFormer-alex20,formula_Dy(Ga3Co2)2_gen_output2_spg_187_187_struct_000000_spg187_relaxed.cif,-0.00046562403,-1.4136194650859853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy(Ga3Co2)2_gen_output2_spg_187_187_struct_000000_spg187_relaxed.cif,-0.343324,Dy(Ga3Co2)2_gen_output2_spg_187_187_struct_000000_spg187,6.545454545454546,2.4995867427031855
CrystalFormer-alex20,formula_Cu2Ni(SnTe)3_gen_output4_spg_189_189_struct_000091_spg189_relaxed.cif,0.00076263025,-2.472894433917199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2Ni(SnTe)3_gen_output4_spg_189_189_struct_000091_spg189_relaxed.cif,0.14658806,Cu2Ni(SnTe)3_gen_output4_spg_189_189_struct_000091_spg189,3.3333333333333335,2.357022603955158
CrystalFormer-alex20,formula_CsMgNpI6_gen_output0_spg_5_5_struct_000028_spg5_relaxed.cif,0.9976524,-0.1047003310936711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMgNpI6_gen_output0_spg_5_5_struct_000028_spg5_relaxed.cif,-1.307092,CsMgNpI6_gen_output0_spg_5_5_struct_000028_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Dy2IrBr4_gen_output8_spg_2_2_struct_000051_spg2_relaxed.cif,-0.0008692667,-0.0192569361318987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2IrBr4_gen_output8_spg_2_2_struct_000051_spg2_relaxed.cif,-1.7385938,Dy2IrBr4_gen_output8_spg_2_2_struct_000051_spg2,3.4285714285714284,1.8405855323893037
CrystalFormer-alex20,formula_Cs8K_gen_output10_spg_139_139_struct_000032_spg139_relaxed.cif,-0.0028821118,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs8K_gen_output10_spg_139_139_struct_000032_spg139_relaxed.cif,,Cs8K_gen_output10_spg_139_139_struct_000032_spg139,12.0,0.0
CrystalFormer-alex20,formula_CsNa(SmI4)2_gen_output0_spg_147_147_struct_000006_spg147_relaxed.cif,0.9989636,-1.0205406189695556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNa(SmI4)2_gen_output0_spg_147_147_struct_000006_spg147_relaxed.cif,-1.5475222,CsNa(SmI4)2_gen_output0_spg_147_147_struct_000006_spg147,4.0,2.273030282830976
CrystalFormer-alex20,formula_Dy12TmMg3_gen_output1_spg_123_123_struct_000005_spg123_relaxed.cif,-0.0009740889,-0.5770518275542971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy12TmMg3_gen_output1_spg_123_123_struct_000005_spg123_relaxed.cif,0.015695646,Dy12TmMg3_gen_output1_spg_123_123_struct_000005_spg123,12.0,0.0
CrystalFormer-alex20,formula_CsHgS5_gen_output2_spg_4_4_struct_000012_spg4_relaxed.cif,0.9994209,-0.8642501101807982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsHgS5_gen_output2_spg_4_4_struct_000012_spg4_relaxed.cif,-0.55739796,CsHgS5_gen_output2_spg_4_4_struct_000012_spg4,2.4285714285714284,1.9166296949998196
CrystalFormer-alex20,formula_CsK3Cl6_gen_output0_spg_15_15_struct_000067_spg15_relaxed.cif,1.0013903,-5.19946979870582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK3Cl6_gen_output0_spg_15_15_struct_000067_spg15_relaxed.cif,-1.6136465,CsK3Cl6_gen_output0_spg_15_15_struct_000067_spg15,2.6,0.8
CrystalFormer-alex20,formula_Cs4WO4_gen_output0_spg_121_121_struct_000259_spg121_relaxed.cif,0.9984814,-0.315065143665473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4WO4_gen_output0_spg_121_121_struct_000259_spg121_relaxed.cif,-1.8558822,Cs4WO4_gen_output0_spg_121_121_struct_000259_spg121,2.2222222222222223,1.314684396244359
CrystalFormer-alex20,formula_Cs4Pa3TlO12_gen_output0_spg_229_229_struct_000048_spg229_relaxed.cif,0.9980742,-2.801608292358545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Pa3TlO12_gen_output0_spg_229_229_struct_000048_spg229_relaxed.cif,-2.7980177,Cs4Pa3TlO12_gen_output0_spg_229_229_struct_000048_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_CuSnSe3_gen_output1_spg_7_7_struct_000012_spg7_relaxed.cif,0.0036345273,-0.7304268462155011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuSnSe3_gen_output1_spg_7_7_struct_000012_spg7_relaxed.cif,-0.28581747,CuSnSe3_gen_output1_spg_7_7_struct_000012_spg7,3.2,0.9797958971132713
CrystalFormer-alex20,formula_Cs6Rb_gen_output0_spg_176_176_struct_000066_spg176_relaxed.cif,-0.0031244978,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs6Rb_gen_output0_spg_176_176_struct_000066_spg176_relaxed.cif,,Cs6Rb_gen_output0_spg_176_176_struct_000066_spg176,6.857142857142857,0.3499271061118826
CrystalFormer-alex20,formula_CsRhCl3_gen_output0_spg_186_186_struct_000121_spg186_relaxed.cif,0.0017251596,-2.432639847047529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRhCl3_gen_output0_spg_186_186_struct_000121_spg186_relaxed.cif,-1.5117096,CsRhCl3_gen_output0_spg_186_186_struct_000121_spg186,4.8,3.919183588453085
CrystalFormer-alex20,formula_Cs2TlFe2CuF5_gen_output0_spg_150_150_struct_000026_spg150_relaxed.cif,1.0068902,-3.0853812603389565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TlFe2CuF5_gen_output0_spg_150_150_struct_000026_spg150_relaxed.cif,-1.9364722,Cs2TlFe2CuF5_gen_output0_spg_150_150_struct_000026_spg150,3.4545454545454546,3.6770451665739423
CrystalFormer-alex20,formula_CsHf(GaBr4)2_gen_output0_spg_147_147_struct_000090_spg147_relaxed.cif,0.99923646,-6.955409848931779e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsHf(GaBr4)2_gen_output0_spg_147_147_struct_000090_spg147_relaxed.cif,-1.5936146,CsHf(GaBr4)2_gen_output0_spg_147_147_struct_000090_spg147,1.8333333333333333,1.8633899812498247
CrystalFormer-alex20,formula_Cs2TlIn3Cl8_gen_output1_spg_160_160_struct_000042_spg160_relaxed.cif,1.0003201,-5.538664686913823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TlIn3Cl8_gen_output1_spg_160_160_struct_000042_spg160_relaxed.cif,-1.6028081,Cs2TlIn3Cl8_gen_output1_spg_160_160_struct_000042_spg160,3.7142857142857144,1.5319721849662298
CrystalFormer-alex20,formula_CsMg3Rh_gen_output0_spg_221_221_struct_000062_spg221_relaxed.cif,0.0011765957,-9.1345541054438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMg3Rh_gen_output0_spg_221_221_struct_000062_spg221_relaxed.cif,-0.17870955,CsMg3Rh_gen_output0_spg_221_221_struct_000062_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_CsTl3(CdBr3)4_gen_output1_spg_155_155_struct_000007_spg155_relaxed.cif,0.9976231,-0.7777352710267901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTl3(CdBr3)4_gen_output1_spg_155_155_struct_000007_spg155_relaxed.cif,-1.2185863,CsTl3(CdBr3)4_gen_output1_spg_155_155_struct_000007_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_CsFeI3_gen_output0_spg_167_167_struct_000139_spg167_relaxed.cif,0.85826385,-0.0842949650505795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsFeI3_gen_output0_spg_167_167_struct_000139_spg167_relaxed.cif,-0.9658632,CsFeI3_gen_output0_spg_167_167_struct_000139_spg167,2.4,1.9595917942265422
CrystalFormer-alex20,formula_Cs2PtAu_gen_output0_spg_122_122_struct_000281_spg122_relaxed.cif,-0.00071434677,-1.1176859617859645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2PtAu_gen_output0_spg_122_122_struct_000281_spg122_relaxed.cif,-0.097182676,Cs2PtAu_gen_output0_spg_122_122_struct_000281_spg122,2.0,0.0
CrystalFormer-alex20,formula_Cs2Tl4BiAu3_gen_output0_spg_115_115_struct_000075_spg115_relaxed.cif,-0.00023011118,-0.549115180450185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Tl4BiAu3_gen_output0_spg_115_115_struct_000075_spg115_relaxed.cif,-0.20440984,Cs2Tl4BiAu3_gen_output0_spg_115_115_struct_000075_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_CsKCaF3_gen_output2_spg_74_74_struct_000096_spg74_relaxed.cif,1.0002719,-0.0472557180043605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKCaF3_gen_output2_spg_74_74_struct_000096_spg74_relaxed.cif,-3.2507744,CsKCaF3_gen_output2_spg_74_74_struct_000096_spg74,3.0,1.8257418583505538
CrystalFormer-alex20,formula_CsNpTe4Pb_gen_output0_spg_74_74_struct_000078_spg74_relaxed.cif,1.0013133,-1.0509227355442243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNpTe4Pb_gen_output0_spg_74_74_struct_000078_spg74_relaxed.cif,-0.95026875,CsNpTe4Pb_gen_output0_spg_74_74_struct_000078_spg74,3.7142857142857144,2.1189138534559038
CrystalFormer-alex20,formula_CsCa3(GaBr3)4_gen_output0_spg_155_155_struct_000142_spg155_relaxed.cif,0.998335,-1.2594431768807697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCa3(GaBr3)4_gen_output0_spg_155_155_struct_000142_spg155_relaxed.cif,-1.3814943,CsCa3(GaBr3)4_gen_output0_spg_155_155_struct_000142_spg155,3.3,1.4177446878757824
CrystalFormer-alex20,formula_Cs6K2Rb_gen_output0_spg_187_187_struct_000133_spg187_relaxed.cif,-0.0024644881,-0.1639696042311564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs6K2Rb_gen_output0_spg_187_187_struct_000133_spg187_relaxed.cif,0.017172635,Cs6K2Rb_gen_output0_spg_187_187_struct_000133_spg187,11.555555555555555,0.8314794192830981
CrystalFormer-alex20,formula_Cs4K2SnAsH6_gen_output1_spg_1_1_struct_000096_spg1_relaxed.cif,0.9972758,-0.0193307098502727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4K2SnAsH6_gen_output1_spg_1_1_struct_000096_spg1_relaxed.cif,-0.33069405,Cs4K2SnAsH6_gen_output1_spg_1_1_struct_000096_spg1,1.9285714285714286,0.8835226340609272
CrystalFormer-alex20,formula_CsScAgCl6_gen_output5_spg_1_1_struct_000007_spg1_relaxed.cif,0.9998857,-0.2532409954766213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsScAgCl6_gen_output5_spg_1_1_struct_000007_spg1_relaxed.cif,-1.9669923,CsScAgCl6_gen_output5_spg_1_1_struct_000007_spg1,2.888888888888889,1.852592444503674
CrystalFormer-alex20,formula_Cs2RbTe2_gen_output1_spg_127_127_struct_000088_spg127_relaxed.cif,0.9988786,-5.5309502577686334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbTe2_gen_output1_spg_127_127_struct_000088_spg127_relaxed.cif,-1.1253622,Cs2RbTe2_gen_output1_spg_127_127_struct_000088_spg127,7.6,2.244994432064365
CrystalFormer-alex20,formula_Cs3K3Rb4_gen_output6_spg_1_1_struct_000041_spg1_relaxed.cif,-0.0021940283,-0.0439806899631866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3K3Rb4_gen_output6_spg_1_1_struct_000041_spg1_relaxed.cif,0.05069746,Cs3K3Rb4_gen_output6_spg_1_1_struct_000041_spg1,3.4,1.019803902718557
CrystalFormer-alex20,formula_CsKScF6_gen_output0_spg_143_143_struct_000005_spg143_relaxed.cif,0.99935424,-0.8149380636878011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKScF6_gen_output0_spg_143_143_struct_000005_spg143_relaxed.cif,-3.396141,CsKScF6_gen_output0_spg_143_143_struct_000005_spg143,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_CsSmTe4_gen_output0_spg_125_125_struct_000007_spg125_relaxed.cif,0.9997835,-1.4724288309383322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSmTe4_gen_output0_spg_125_125_struct_000007_spg125_relaxed.cif,-1.163562,CsSmTe4_gen_output0_spg_125_125_struct_000007_spg125,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_CsSbH7_gen_output3_spg_156_156_struct_000085_spg156_relaxed.cif,0.996817,-98.4171790512851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSbH7_gen_output3_spg_156_156_struct_000085_spg156_relaxed.cif,-0.09328635,CsSbH7_gen_output3_spg_156_156_struct_000085_spg156,2.7777777777777777,1.4740554623801778
CrystalFormer-alex20,formula_CsGaPbBr6_gen_output0_spg_149_149_struct_000002_spg149_relaxed.cif,0.99763215,-0.3310456358881921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsGaPbBr6_gen_output0_spg_149_149_struct_000002_spg149_relaxed.cif,-1.4547411,CsGaPbBr6_gen_output0_spg_149_149_struct_000002_spg149,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_CsK2RbNa2_gen_output1_spg_6_6_struct_000057_spg6_relaxed.cif,0.0028150156,-0.3408407629372061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK2RbNa2_gen_output1_spg_6_6_struct_000057_spg6_relaxed.cif,0.02869223,CsK2RbNa2_gen_output1_spg_6_6_struct_000057_spg6,4.166666666666667,1.5723301886761005
CrystalFormer-alex20,formula_Cs2SrAgF_gen_output2_spg_11_11_struct_000088_spg11_relaxed.cif,-0.00044933334,-0.3784129959400503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2SrAgF_gen_output2_spg_11_11_struct_000088_spg11_relaxed.cif,-1.2881362,Cs2SrAgF_gen_output2_spg_11_11_struct_000088_spg11,3.0,0.6324555320336759
CrystalFormer-alex20,formula_CsPbSe_gen_output0_spg_53_53_struct_000004_spg53_relaxed.cif,0.9982301,-0.6214629647078431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsPbSe_gen_output0_spg_53_53_struct_000004_spg53_relaxed.cif,-0.9591912,CsPbSe_gen_output0_spg_53_53_struct_000004_spg53,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Cs2TlSnSb2_gen_output0_spg_72_72_struct_000037_spg72_relaxed.cif,1.000927,-0.1019712448513173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TlSnSb2_gen_output0_spg_72_72_struct_000037_spg72_relaxed.cif,-0.39405584,Cs2TlSnSb2_gen_output0_spg_72_72_struct_000037_spg72,5.0,2.943920288775949
CrystalFormer-alex20,formula_CsKAsH7_gen_output0_spg_4_4_struct_000095_spg4_relaxed.cif,1.0006683,-0.4707702959502044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKAsH7_gen_output0_spg_4_4_struct_000095_spg4_relaxed.cif,-0.2629872,CsKAsH7_gen_output0_spg_4_4_struct_000095_spg4,1.5,1.2041594578792296
CrystalFormer-alex20,formula_CsKRb_gen_output1_spg_9_9_struct_000008_spg9_relaxed.cif,-0.0024029836,-0.2018890259189714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKRb_gen_output1_spg_9_9_struct_000008_spg9_relaxed.cif,0.050237343,CsKRb_gen_output1_spg_9_9_struct_000008_spg9,4.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_CsTl3(CuBr3)4_gen_output0_spg_155_155_struct_000053_spg155_relaxed.cif,0.9984225,-1.0234559619082817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTl3(CuBr3)4_gen_output0_spg_155_155_struct_000053_spg155_relaxed.cif,-0.9115361,CsTl3(CuBr3)4_gen_output0_spg_155_155_struct_000053_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_CsRbAlTlGeAs_gen_output2_spg_8_8_struct_000081_spg8_relaxed.cif,0.9984617,-0.1210702808435657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbAlTlGeAs_gen_output2_spg_8_8_struct_000081_spg8_relaxed.cif,-0.2727766,CsRbAlTlGeAs_gen_output2_spg_8_8_struct_000081_spg8,4.0,2.0816659994661326
CrystalFormer-alex20,formula_Cs4RbBa(TlAs)2_gen_output6_spg_1_1_struct_000046_spg1_relaxed.cif,0.014020355,-0.0556868684234756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4RbBa(TlAs)2_gen_output6_spg_1_1_struct_000046_spg1_relaxed.cif,-0.36703664,Cs4RbBa(TlAs)2_gen_output6_spg_1_1_struct_000046_spg1,2.0,1.0
CrystalFormer-alex20,formula_CsSr2NpO4_gen_output0_spg_31_31_struct_000068_spg31_relaxed.cif,1.0000534,-0.0530471359692194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSr2NpO4_gen_output0_spg_31_31_struct_000068_spg31_relaxed.cif,-2.8340516,CsSr2NpO4_gen_output0_spg_31_31_struct_000068_spg31,2.5,1.5
CrystalFormer-alex20,formula_Dy2ErScTe6_gen_output0_spg_146_146_struct_000003_spg146_relaxed.cif,0.9974803,-6.3358850395214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2ErScTe6_gen_output0_spg_146_146_struct_000003_spg146_relaxed.cif,-1.526209,Dy2ErScTe6_gen_output0_spg_146_146_struct_000003_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_CsTeO2_gen_output0_spg_33_33_struct_000013_spg33_relaxed.cif,0.9993756,-2.278212753324145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTeO2_gen_output0_spg_33_33_struct_000013_spg33_relaxed.cif,-1.63746,CsTeO2_gen_output0_spg_33_33_struct_000013_spg33,1.75,0.82915619758885
CrystalFormer-alex20,formula_Cs2Tl5Pd_gen_output0_spg_107_107_struct_000049_spg107_relaxed.cif,-0.0018515885,-0.9056558447224032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Tl5Pd_gen_output0_spg_107_107_struct_000049_spg107_relaxed.cif,-0.12841605,Cs2Tl5Pd_gen_output0_spg_107_107_struct_000049_spg107,3.25,3.031088913245535
CrystalFormer-alex20,formula_CsBaTbCl6_gen_output0_spg_163_163_struct_000112_spg163_relaxed.cif,1.0019374,-0.1088843757826617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsBaTbCl6_gen_output0_spg_163_163_struct_000112_spg163_relaxed.cif,-2.7520952,CsBaTbCl6_gen_output0_spg_163_163_struct_000112_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_Cu2BSe4_gen_output0_spg_111_111_struct_000085_spg111_relaxed.cif,0.9102663,-0.0172607371170203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2BSe4_gen_output0_spg_111_111_struct_000085_spg111_relaxed.cif,-0.18267122,Cu2BSe4_gen_output0_spg_111_111_struct_000085_spg111,2.2857142857142856,1.4846149779161804
CrystalFormer-alex20,formula_Cs2RbTeS4_gen_output2_spg_74_74_struct_000064_spg74_relaxed.cif,0.9996654,-5.010157084899179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbTeS4_gen_output2_spg_74_74_struct_000064_spg74_relaxed.cif,-0.9338238,Cs2RbTeS4_gen_output2_spg_74_74_struct_000064_spg74,3.5,2.1213203435596424
CrystalFormer-alex20,formula_CsTe2PbSe_gen_output0_spg_108_108_struct_000001_spg108_relaxed.cif,1.0006657,-1.3328938660679064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTe2PbSe_gen_output0_spg_108_108_struct_000001_spg108_relaxed.cif,-0.5555037,CsTe2PbSe_gen_output0_spg_108_108_struct_000001_spg108,6.0,5.176871642217914
CrystalFormer-alex20,formula_CsCaTl2S3Cl_gen_output1_spg_31_31_struct_000059_spg31_relaxed.cif,1.0005345,-4.715671635024696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCaTl2S3Cl_gen_output1_spg_31_31_struct_000059_spg31_relaxed.cif,-1.302711,CsCaTl2S3Cl_gen_output1_spg_31_31_struct_000059_spg31,3.375,0.9921567416492215
CrystalFormer-alex20,formula_Cs2RbTlAs_gen_output0_spg_4_4_struct_000066_spg4_relaxed.cif,0.98008966,-0.0153646141713611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbTlAs_gen_output0_spg_4_4_struct_000066_spg4_relaxed.cif,-0.27014765,Cs2RbTlAs_gen_output0_spg_4_4_struct_000066_spg4,2.4,1.4966629547095767
CrystalFormer-alex20,formula_Cs4Np(PbCl4)3_gen_output1_spg_229_229_struct_000020_spg229_relaxed.cif,1.0008265,-1.2762509062853908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Np(PbCl4)3_gen_output1_spg_229_229_struct_000020_spg229_relaxed.cif,-1.9785169,Cs4Np(PbCl4)3_gen_output1_spg_229_229_struct_000020_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_CsI_gen_output0_spg_223_223_struct_000059_spg223_relaxed.cif,0.995952,-0.250395638397822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsI_gen_output0_spg_223_223_struct_000059_spg223_relaxed.cif,-1.4716419,CsI_gen_output0_spg_223_223_struct_000059_spg223,4.0,0.0
CrystalFormer-alex20,formula_Cs4K_gen_output0_spg_141_141_struct_000191_spg141_relaxed.cif,0.0045005754,-0.0179065934710557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4K_gen_output0_spg_141_141_struct_000191_spg141_relaxed.cif,0.070008144,Cs4K_gen_output0_spg_141_141_struct_000191_spg141,3.2,2.4
CrystalFormer-alex20,formula_CsSr2FeI8_gen_output3_spg_2_2_struct_000017_spg2_relaxed.cif,0.99932516,-6.273325596861625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSr2FeI8_gen_output3_spg_2_2_struct_000017_spg2_relaxed.cif,-1.2811046,CsSr2FeI8_gen_output3_spg_2_2_struct_000017_spg2,2.8333333333333335,2.266911751455907
CrystalFormer-alex20,formula_CsTlHgCl6_gen_output2_spg_5_5_struct_000024_spg5_relaxed.cif,1.001403,-0.1917862347260921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTlHgCl6_gen_output2_spg_5_5_struct_000024_spg5_relaxed.cif,-1.2015779,CsTlHgCl6_gen_output2_spg_5_5_struct_000024_spg5,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Cs2RbCuTe3_gen_output1_spg_4_4_struct_000081_spg4_relaxed.cif,1.0010655,-0.0479735229621284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbCuTe3_gen_output1_spg_4_4_struct_000081_spg4_relaxed.cif,-0.9352684,Cs2RbCuTe3_gen_output1_spg_4_4_struct_000081_spg4,2.5714285714285716,1.3997084244475304
CrystalFormer-alex20,formula_Dy12Ho2Zn_gen_output0_spg_148_148_struct_000179_spg148_relaxed.cif,-0.0010535344,-5.315729044280417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy12Ho2Zn_gen_output0_spg_148_148_struct_000179_spg148_relaxed.cif,0.013562262,Dy12Ho2Zn_gen_output0_spg_148_148_struct_000179_spg148,6.0,4.2895221179054435
CrystalFormer-alex20,formula_Cs5K2As_gen_output0_spg_9_9_struct_000074_spg9_relaxed.cif,-0.0012963563,-0.3740103346767489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs5K2As_gen_output0_spg_9_9_struct_000074_spg9_relaxed.cif,-0.20705277,Cs5K2As_gen_output0_spg_9_9_struct_000074_spg9,1.625,0.9921567416492215
CrystalFormer-alex20,formula_CsBe2PbF8_gen_output1_spg_155_155_struct_000016_spg155_relaxed.cif,0.9874567,-4.239188675499894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsBe2PbF8_gen_output1_spg_155_155_struct_000016_spg155_relaxed.cif,-3.1596317,CsBe2PbF8_gen_output1_spg_155_155_struct_000016_spg155,2.3333333333333335,1.9720265943665385
CrystalFormer-alex20,formula_Cs4NaIn3_gen_output1_spg_25_25_struct_000055_spg25_relaxed.cif,-0.0017829388,-0.215359030457101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4NaIn3_gen_output1_spg_25_25_struct_000055_spg25_relaxed.cif,0.003251955,Cs4NaIn3_gen_output1_spg_25_25_struct_000055_spg25,4.5,2.5
CrystalFormer-alex20,formula_CuSeSO_gen_output2_spg_8_8_struct_000057_spg8_relaxed.cif,0.0013217852,-0.2869161519108267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuSeSO_gen_output2_spg_8_8_struct_000057_spg8_relaxed.cif,-0.7166687,CuSeSO_gen_output2_spg_8_8_struct_000057_spg8,2.0,1.0
CrystalFormer-alex20,formula_Cs5OsSe4_gen_output0_spg_59_59_struct_000025_spg59_relaxed.cif,0.9996611,-4.5999415047356656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs5OsSe4_gen_output0_spg_59_59_struct_000025_spg59_relaxed.cif,-1.0016392,Cs5OsSe4_gen_output0_spg_59_59_struct_000025_spg59,2.8,1.4696938456699071
CrystalFormer-alex20,formula_Dy(YCd3)2_gen_output0_spg_191_191_struct_000009_spg191_relaxed.cif,-0.0011834837,-0.5043674631136602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy(YCd3)2_gen_output0_spg_191_191_struct_000009_spg191_relaxed.cif,-0.33136624,Dy(YCd3)2_gen_output0_spg_191_191_struct_000009_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Cs2RbTe3_gen_output4_spg_2_2_struct_000085_spg2_relaxed.cif,0.99841,-5.073842171600121e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbTe3_gen_output4_spg_2_2_struct_000085_spg2_relaxed.cif,-0.8305696,Cs2RbTe3_gen_output4_spg_2_2_struct_000085_spg2,4.0,3.0
CrystalFormer-alex20,formula_Cs2Tl5Pb_gen_output2_spg_107_107_struct_000026_spg107_relaxed.cif,0.0021675453,-0.00470912671005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Tl5Pb_gen_output2_spg_107_107_struct_000026_spg107_relaxed.cif,-0.11679183,Cs2Tl5Pb_gen_output2_spg_107_107_struct_000026_spg107,4.25,0.4330127018922193
CrystalFormer-alex20,formula_Cu2GeTe4_gen_output0_spg_111_111_struct_000069_spg111_relaxed.cif,-0.0003298968,-0.0575746659353051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2GeTe4_gen_output0_spg_111_111_struct_000069_spg111_relaxed.cif,-0.15157624,Cu2GeTe4_gen_output0_spg_111_111_struct_000069_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_CuAgHg4_gen_output0_spg_11_11_struct_000191_spg11_relaxed.cif,-6.547943e-05,-0.8843620306257076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuAgHg4_gen_output0_spg_11_11_struct_000191_spg11_relaxed.cif,0.05197981,CuAgHg4_gen_output0_spg_11_11_struct_000191_spg11,3.6666666666666665,1.5986105077709065
CrystalFormer-alex20,formula_Cs3FeSe4_gen_output0_spg_217_217_struct_000023_spg217_relaxed.cif,0.0007205531,-0.7894372076280681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3FeSe4_gen_output0_spg_217_217_struct_000023_spg217_relaxed.cif,-1.01494,Cs3FeSe4_gen_output0_spg_217_217_struct_000023_spg217,2.5,1.5
CrystalFormer-alex20,formula_Cs3RbTe6_gen_output0_spg_167_167_struct_000051_spg167_relaxed.cif,0.9987061,-1.343017788537383e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3RbTe6_gen_output0_spg_167_167_struct_000051_spg167_relaxed.cif,-0.92497385,Cs3RbTe6_gen_output0_spg_167_167_struct_000051_spg167,4.8,3.6000000000000005
CrystalFormer-alex20,formula_Cs4Pa3PbO12_gen_output0_spg_229_229_struct_000033_spg229_relaxed.cif,0.99872553,-1.986195878902545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Pa3PbO12_gen_output0_spg_229_229_struct_000033_spg229_relaxed.cif,-2.9149845,Cs4Pa3PbO12_gen_output0_spg_229_229_struct_000033_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_CsRbTe4_gen_output1_spg_4_4_struct_000062_spg4_relaxed.cif,0.99840474,-0.0590715343892833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbTe4_gen_output1_spg_4_4_struct_000062_spg4_relaxed.cif,-0.66790354,CsRbTe4_gen_output1_spg_4_4_struct_000062_spg4,4.0,2.6457513110645907
CrystalFormer-alex20,formula_Dy(AsIr2)2_gen_output0_spg_136_136_struct_000048_spg136_relaxed.cif,-0.0008160509,-0.9647501915117188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy(AsIr2)2_gen_output0_spg_136_136_struct_000048_spg136_relaxed.cif,-0.48762774,Dy(AsIr2)2_gen_output0_spg_136_136_struct_000048_spg136,4.285714285714286,1.4846149779161808
CrystalFormer-alex20,formula_CuPO3_gen_output0_spg_4_4_struct_000039_spg4_relaxed.cif,1.0018421,-0.6887302348064442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuPO3_gen_output0_spg_4_4_struct_000039_spg4_relaxed.cif,-2.0344164,CuPO3_gen_output0_spg_4_4_struct_000039_spg4,2.0,1.0954451150103321
CrystalFormer-alex20,formula_Dy2ErAl_gen_output0_spg_99_99_struct_000038_spg99_relaxed.cif,-0.00080362335,-3.7678609226004736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2ErAl_gen_output0_spg_99_99_struct_000038_spg99_relaxed.cif,-0.1877276,Dy2ErAl_gen_output0_spg_99_99_struct_000038_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_CsKTe2_gen_output0_spg_108_108_struct_000031_spg108_relaxed.cif,-0.00039234012,-0.9489881097821392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKTe2_gen_output0_spg_108_108_struct_000031_spg108_relaxed.cif,-0.8515918,CsKTe2_gen_output0_spg_108_108_struct_000031_spg108,6.0,2.0
CrystalFormer-alex20,formula_Cu2AgHgBr4_gen_output0_spg_121_121_struct_000269_spg121_relaxed.cif,-0.0008679554,-0.0524097659923997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2AgHgBr4_gen_output0_spg_121_121_struct_000269_spg121_relaxed.cif,-0.4302688,Cu2AgHgBr4_gen_output0_spg_121_121_struct_000269_spg121,3.0,1.0
CrystalFormer-alex20,formula_Dy2AsSe_gen_output1_spg_59_59_struct_000011_spg59_relaxed.cif,-0.0020813197,-6.4543040658723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2AsSe_gen_output1_spg_59_59_struct_000011_spg59_relaxed.cif,-1.8285679,Dy2AsSe_gen_output1_spg_59_59_struct_000011_spg59,6.0,0.0
CrystalFormer-alex20,formula_Cs2TlGaTe4_gen_output0_spg_121_121_struct_000212_spg121_relaxed.cif,0.9997704,-6.508423318531208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TlGaTe4_gen_output0_spg_121_121_struct_000212_spg121_relaxed.cif,-0.7361727,Cs2TlGaTe4_gen_output0_spg_121_121_struct_000212_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_Cs3Cd8In_gen_output0_spg_160_160_struct_000133_spg160_relaxed.cif,-0.0021778345,-0.7841124907288273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3Cd8In_gen_output0_spg_160_160_struct_000133_spg160_relaxed.cif,-0.05191721,Cs3Cd8In_gen_output0_spg_160_160_struct_000133_spg160,8.5,4.444097208657794
CrystalFormer-alex20,formula_Cs2ScInTe4_gen_output0_spg_121_121_struct_000255_spg121_relaxed.cif,1.0008901,-6.44470970158119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2ScInTe4_gen_output0_spg_121_121_struct_000255_spg121_relaxed.cif,-1.1717694,Cs2ScInTe4_gen_output0_spg_121_121_struct_000255_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_CuAg2Hg_gen_output0_spg_6_6_struct_000041_spg6_relaxed.cif,0.00036209822,-6.99411001111547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuAg2Hg_gen_output0_spg_6_6_struct_000041_spg6_relaxed.cif,0.06688866,CuAg2Hg_gen_output0_spg_6_6_struct_000041_spg6,12.0,0.0
CrystalFormer-alex20,formula_CsK2CrI4_gen_output6_spg_15_15_struct_000046_spg15_relaxed.cif,0.99779606,-0.2493986982243914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK2CrI4_gen_output6_spg_15_15_struct_000046_spg15_relaxed.cif,-1.0699233,CsK2CrI4_gen_output6_spg_15_15_struct_000046_spg15,3.5,2.0615528128088303
CrystalFormer-alex20,formula_Cs3RbTe_gen_output2_spg_63_63_struct_000090_spg63_relaxed.cif,1.0054196,-0.8058550516875136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3RbTe_gen_output2_spg_63_63_struct_000090_spg63_relaxed.cif,-0.76084375,Cs3RbTe_gen_output2_spg_63_63_struct_000090_spg63,3.0,1.8973665961010275
CrystalFormer-alex20,formula_Cs2PtRhS4_gen_output0_spg_70_70_struct_000011_spg70_relaxed.cif,1.0002012,-1.0090357926663662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2PtRhS4_gen_output0_spg_70_70_struct_000011_spg70_relaxed.cif,-1.1359055,Cs2PtRhS4_gen_output0_spg_70_70_struct_000011_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_CsScCoCl6_gen_output0_spg_1_1_struct_000103_spg1_relaxed.cif,1.0014424,-0.1463585811944659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsScCoCl6_gen_output0_spg_1_1_struct_000103_spg1_relaxed.cif,-2.005503,CsScCoCl6_gen_output0_spg_1_1_struct_000103_spg1,2.4444444444444446,1.892154040658489
CrystalFormer-alex20,formula_CsSmSe4_gen_output0_spg_125_125_struct_000023_spg125_relaxed.cif,0.9976572,3.055642181465432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSmSe4_gen_output0_spg_125_125_struct_000023_spg125_relaxed.cif,-1.481493,CsSmSe4_gen_output0_spg_125_125_struct_000023_spg125,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_Cs2ZnSiTe4_gen_output0_spg_70_70_struct_000000_spg70_relaxed.cif,0.9976405,-1.14401693252237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2ZnSiTe4_gen_output0_spg_70_70_struct_000000_spg70_relaxed.cif,-0.8519938,Cs2ZnSiTe4_gen_output0_spg_70_70_struct_000000_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Cs3(KAs)2_gen_output0_spg_46_46_struct_000030_spg46_relaxed.cif,-0.0028450862,-0.030803951444525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3(KAs)2_gen_output0_spg_46_46_struct_000030_spg46_relaxed.cif,-0.272947,Cs3(KAs)2_gen_output0_spg_46_46_struct_000030_spg46,3.142857142857143,1.355261854357877
CrystalFormer-alex20,formula_Cu3S2_gen_output0_spg_167_167_struct_000074_spg167_relaxed.cif,0.001977075,-0.5224507634537259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu3S2_gen_output0_spg_167_167_struct_000074_spg167_relaxed.cif,-0.44491705,Cu3S2_gen_output0_spg_167_167_struct_000074_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Cs3(GaHg)4_gen_output0_spg_217_217_struct_000027_spg217_relaxed.cif,-0.0015943125,8.482422440788617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3(GaHg)4_gen_output0_spg_217_217_struct_000027_spg217_relaxed.cif,-0.18759514,Cs3(GaHg)4_gen_output0_spg_217_217_struct_000027_spg217,6.181818181818182,1.6958871005616027
CrystalFormer-alex20,formula_Cs3Np(PaS3)2_gen_output3_spg_12_12_struct_000019_spg12_relaxed.cif,0.0017060824,-5.078164116956989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3Np(PaS3)2_gen_output3_spg_12_12_struct_000019_spg12_relaxed.cif,-1.7715362,Cs3Np(PaS3)2_gen_output3_spg_12_12_struct_000019_spg12,4.5,1.5
CrystalFormer-alex20,formula_CuSe_gen_output0_spg_131_131_struct_000049_spg131_relaxed.cif,-0.0014768802,-1.9386354001599435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuSe_gen_output0_spg_131_131_struct_000049_spg131_relaxed.cif,-0.028358579,CuSe_gen_output0_spg_131_131_struct_000049_spg131,4.0,0.0
CrystalFormer-alex20,formula_CsRb(InI4)2_gen_output0_spg_147_147_struct_000013_spg147_relaxed.cif,0.99743867,-0.4637954856507729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRb(InI4)2_gen_output0_spg_147_147_struct_000013_spg147_relaxed.cif,-1.0971752,CsRb(InI4)2_gen_output0_spg_147_147_struct_000013_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_Cs4ErPa3O12_gen_output0_spg_229_229_struct_000024_spg229_relaxed.cif,0.9991442,-3.5371639557308425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4ErPa3O12_gen_output0_spg_229_229_struct_000024_spg229_relaxed.cif,-3.1648307,Cs4ErPa3O12_gen_output0_spg_229_229_struct_000024_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_CsCaF8_gen_output0_spg_42_42_struct_000047_spg42_relaxed.cif,1.0009223,-5.300511753855437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCaF8_gen_output0_spg_42_42_struct_000047_spg42_relaxed.cif,-1.7366048,CsCaF8_gen_output0_spg_42_42_struct_000047_spg42,2.0,0.8944271909999159
CrystalFormer-alex20,formula_Cu2S_gen_output0_spg_60_60_struct_000019_spg60_relaxed.cif,0.0036468059,-1.926669874042616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2S_gen_output0_spg_60_60_struct_000019_spg60_relaxed.cif,-0.3898307,Cu2S_gen_output0_spg_60_60_struct_000019_spg60,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Cu2Te6AuI3_gen_output0_spg_190_190_struct_000021_spg190_relaxed.cif,0.0026390627,-0.8359453550347002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2Te6AuI3_gen_output0_spg_190_190_struct_000021_spg190_relaxed.cif,-0.32662964,Cu2Te6AuI3_gen_output0_spg_190_190_struct_000021_spg190,3.5,1.5
CrystalFormer-alex20,formula_CsTl2RhF4_gen_output0_spg_42_42_struct_000016_spg42_relaxed.cif,0.9919543,-0.3816319952130303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTl2RhF4_gen_output0_spg_42_42_struct_000016_spg42_relaxed.cif,-1.8644828,CsTl2RhF4_gen_output0_spg_42_42_struct_000016_spg42,2.5,1.5
CrystalFormer-alex20,formula_Cu2Ni2Ag3AuCl10_gen_output0_spg_5_5_struct_000098_spg5_relaxed.cif,1.0020869,-0.0049010800069218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2Ni2Ag3AuCl10_gen_output0_spg_5_5_struct_000098_spg5_relaxed.cif,-0.8149519,Cu2Ni2Ag3AuCl10_gen_output0_spg_5_5_struct_000098_spg5,2.3333333333333335,1.0
CrystalFormer-alex20,formula_Cs3ZnS2_gen_output0_spg_167_167_struct_000128_spg167_relaxed.cif,0.9999573,-1.7546900801849594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3ZnS2_gen_output0_spg_167_167_struct_000128_spg167_relaxed.cif,-1.2137394,Cs3ZnS2_gen_output0_spg_167_167_struct_000128_spg167,2.6666666666666665,1.3743685418725535
CrystalFormer-alex20,formula_CsK3Rb2Na3_gen_output0_spg_46_46_struct_000067_spg46_relaxed.cif,0.0018636882,8.223062539908596e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK3Rb2Na3_gen_output0_spg_46_46_struct_000067_spg46_relaxed.cif,0.017447889,CsK3Rb2Na3_gen_output0_spg_46_46_struct_000067_spg46,5.222222222222222,1.872477727372524
CrystalFormer-alex20,formula_CuSeO2_gen_output0_spg_29_29_struct_000010_spg29_relaxed.cif,2.3070723e-05,-0.0927476840763944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuSeO2_gen_output0_spg_29_29_struct_000010_spg29_relaxed.cif,-0.9285855,CuSeO2_gen_output0_spg_29_29_struct_000010_spg29,1.75,0.82915619758885
CrystalFormer-alex20,formula_CuSe2_gen_output0_spg_205_205_struct_000006_spg205_relaxed.cif,-0.000823535,-1.121937562844084e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuSe2_gen_output0_spg_205_205_struct_000006_spg205_relaxed.cif,-0.22967526,CuSe2_gen_output0_spg_205_205_struct_000006_spg205,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Cs4ThU3O12_gen_output0_spg_229_229_struct_000015_spg229_relaxed.cif,0.9990709,-5.489463255628419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4ThU3O12_gen_output0_spg_229_229_struct_000015_spg229_relaxed.cif,-3.269591,Cs4ThU3O12_gen_output0_spg_229_229_struct_000015_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_CuAgHg2_gen_output0_spg_12_12_struct_000088_spg12_relaxed.cif,0.00018785894,-0.1903768771996479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuAgHg2_gen_output0_spg_12_12_struct_000088_spg12_relaxed.cif,0.07569696,CuAgHg2_gen_output0_spg_12_12_struct_000088_spg12,4.0,2.1213203435596424
CrystalFormer-alex20,formula_CsFeI4_gen_output0_spg_20_20_struct_000039_spg20_relaxed.cif,0.9979681,-0.0856512627355738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsFeI4_gen_output0_spg_20_20_struct_000039_spg20_relaxed.cif,-0.920143,CsFeI4_gen_output0_spg_20_20_struct_000039_spg20,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_CsErTe4_gen_output0_spg_125_125_struct_000006_spg125_relaxed.cif,1.0001103,-1.1565496986364263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsErTe4_gen_output0_spg_125_125_struct_000006_spg125_relaxed.cif,-1.2030485,CsErTe4_gen_output0_spg_125_125_struct_000006_spg125,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_CsFe2SnO4_gen_output0_spg_121_121_struct_000283_spg121_relaxed.cif,0.9974774,-5.782163809016584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsFe2SnO4_gen_output0_spg_121_121_struct_000283_spg121_relaxed.cif,-1.6009827,CsFe2SnO4_gen_output0_spg_121_121_struct_000283_spg121,3.5,0.5
CrystalFormer-alex20,formula_CsFeSe2_gen_output0_spg_33_33_struct_000021_spg33_relaxed.cif,-0.0014454089,-0.0235219222578872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsFeSe2_gen_output0_spg_33_33_struct_000021_spg33_relaxed.cif,-0.8111459,CsFeSe2_gen_output0_spg_33_33_struct_000021_spg33,4.0,2.449489742783178
CrystalFormer-alex20,formula_Dy12Co6Sb_gen_output0_spg_204_204_struct_000019_spg204_relaxed.cif,-0.0008094683,5.007319411383021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy12Co6Sb_gen_output0_spg_204_204_struct_000019_spg204_relaxed.cif,-0.32523975,Dy12Co6Sb_gen_output0_spg_204_204_struct_000019_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_Cu2SbS4_gen_output0_spg_88_88_struct_000030_spg88_relaxed.cif,3.723055e-05,-2.2702962094585546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2SbS4_gen_output0_spg_88_88_struct_000030_spg88_relaxed.cif,-0.5067111,Cu2SbS4_gen_output0_spg_88_88_struct_000030_spg88,3.4285714285714284,2.0603150145508513
CrystalFormer-alex20,formula_CsNa3(CdI3)4_gen_output0_spg_155_155_struct_000012_spg155_relaxed.cif,0.9974381,-0.915953349434237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNa3(CdI3)4_gen_output0_spg_155_155_struct_000012_spg155_relaxed.cif,-1.0732692,CsNa3(CdI3)4_gen_output0_spg_155_155_struct_000012_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_CsHoFeF6_gen_output2_spg_5_5_struct_000008_spg5_relaxed.cif,1.0004843,-0.0645459391305042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsHoFeF6_gen_output2_spg_5_5_struct_000008_spg5_relaxed.cif,-3.4955988,CsHoFeF6_gen_output2_spg_5_5_struct_000008_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Cs8RbTe4_gen_output1_spg_87_87_struct_000051_spg87_relaxed.cif,0.9978397,-1.0647310459306516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs8RbTe4_gen_output1_spg_87_87_struct_000051_spg87_relaxed.cif,-0.97424245,Cs8RbTe4_gen_output1_spg_87_87_struct_000051_spg87,4.923076923076923,2.3684314335908696
CrystalFormer-alex20,formula_Cs5RbTe4_gen_output0_spg_59_59_struct_000057_spg59_relaxed.cif,0.99858916,6.670034877145548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs5RbTe4_gen_output0_spg_59_59_struct_000057_spg59_relaxed.cif,-0.87285507,Cs5RbTe4_gen_output0_spg_59_59_struct_000057_spg59,4.4,0.7999999999999999
CrystalFormer-alex20,formula_CsK3(HgCl6)2_gen_output0_spg_150_150_struct_000030_spg150_relaxed.cif,0.99906933,-6.088292563535775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK3(HgCl6)2_gen_output0_spg_150_150_struct_000030_spg150_relaxed.cif,-1.1831257,CsK3(HgCl6)2_gen_output0_spg_150_150_struct_000030_spg150,2.4444444444444446,2.006163342807532
CrystalFormer-alex20,formula_CsRb_gen_output0_spg_221_221_struct_000073_spg221_relaxed.cif,-0.0039382465,-0.0161945780107773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRb_gen_output0_spg_221_221_struct_000073_spg221_relaxed.cif,-0.057131305,CsRb_gen_output0_spg_221_221_struct_000073_spg221,8.0,0.0
CrystalFormer-alex20,formula_Cs3RhO4_gen_output0_spg_121_121_struct_000164_spg121_relaxed.cif,1.0005857,-0.2825209045157342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3RhO4_gen_output0_spg_121_121_struct_000164_spg121_relaxed.cif,-1.4106622,Cs3RhO4_gen_output0_spg_121_121_struct_000164_spg121,2.5,1.5
CrystalFormer-alex20,formula_CsBaTl2IO5_gen_output0_spg_1_1_struct_000261_spg1_relaxed.cif,1.0008328,-0.2280191243277373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsBaTl2IO5_gen_output0_spg_1_1_struct_000261_spg1_relaxed.cif,-1.3326163,CsBaTl2IO5_gen_output0_spg_1_1_struct_000261_spg1,2.2,1.7776388834631178
CrystalFormer-alex20,formula_CsCaLa2(IBr)4_gen_output2_spg_2_2_struct_000009_spg2_relaxed.cif,0.99937034,-0.3780327281715771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCaLa2(IBr)4_gen_output2_spg_2_2_struct_000009_spg2_relaxed.cif,-1.8473014,CsCaLa2(IBr)4_gen_output2_spg_2_2_struct_000009_spg2,3.5,1.8027756377319946
CrystalFormer-alex20,formula_CsMnHgF6_gen_output0_spg_161_161_struct_000060_spg161_relaxed.cif,1.000025,-14.228269313399483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMnHgF6_gen_output0_spg_161_161_struct_000060_spg161_relaxed.cif,-2.5320277,CsMnHgF6_gen_output0_spg_161_161_struct_000060_spg161,3.0,2.943920288775949
CrystalFormer-alex20,formula_CsInI3_gen_output0_spg_14_14_struct_000088_spg14_relaxed.cif,0.9978422,-1.62399571442113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsInI3_gen_output0_spg_14_14_struct_000088_spg14_relaxed.cif,-1.2059733,CsInI3_gen_output0_spg_14_14_struct_000088_spg14,2.8,1.9390719429665315
CrystalFormer-alex20,formula_Cu2SiPtSe4_gen_output0_spg_121_121_struct_000051_spg121_relaxed.cif,0.99881303,-1.3620049410586708e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2SiPtSe4_gen_output0_spg_121_121_struct_000051_spg121_relaxed.cif,-0.42234328,Cu2SiPtSe4_gen_output0_spg_121_121_struct_000051_spg121,4.0,0.0
CrystalFormer-alex20,formula_CsAgF2_gen_output0_spg_33_33_struct_000038_spg33_relaxed.cif,0.9999521,-1.450863149515141e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsAgF2_gen_output0_spg_33_33_struct_000038_spg33_relaxed.cif,-2.1204567,CsAgF2_gen_output0_spg_33_33_struct_000038_spg33,2.75,2.48746859276655
CrystalFormer-alex20,formula_Dy2ErSn2_gen_output0_spg_127_127_struct_000032_spg127_relaxed.cif,0.00019894168,-7.550336102858533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2ErSn2_gen_output0_spg_127_127_struct_000032_spg127_relaxed.cif,-0.70594,Dy2ErSn2_gen_output0_spg_127_127_struct_000032_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_CsK2MoO4_gen_output0_spg_121_121_struct_000232_spg121_relaxed.cif,0.99904454,-0.8057470682805713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK2MoO4_gen_output0_spg_121_121_struct_000232_spg121_relaxed.cif,-2.0479877,CsK2MoO4_gen_output0_spg_121_121_struct_000232_spg121,3.0,2.345207879911715
CrystalFormer-alex20,formula_Cs4Rb(PbBr4)3_gen_output0_spg_229_229_struct_000055_spg229_relaxed.cif,0.998569,-0.9716801193603232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Rb(PbBr4)3_gen_output0_spg_229_229_struct_000055_spg229_relaxed.cif,-1.3511784,Cs4Rb(PbBr4)3_gen_output0_spg_229_229_struct_000055_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_Cs4Na4Fe_gen_output0_spg_86_86_struct_000020_spg86_relaxed.cif,-0.00097065046,-0.4772713924419428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Na4Fe_gen_output0_spg_86_86_struct_000020_spg86_relaxed.cif,0.17017141,Cs4Na4Fe_gen_output0_spg_86_86_struct_000020_spg86,2.6666666666666665,1.4907119849998598
CrystalFormer-alex20,formula_Cs4NaZn3F12_gen_output0_spg_229_229_struct_000025_spg229_relaxed.cif,0.9997872,-1.7318150904914151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4NaZn3F12_gen_output0_spg_229_229_struct_000025_spg229_relaxed.cif,-2.7686605,Cs4NaZn3F12_gen_output0_spg_229_229_struct_000025_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_Cs2ZnPSe4_gen_output0_spg_70_70_struct_000012_spg70_relaxed.cif,0.99875355,-2.1820699608866825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2ZnPSe4_gen_output0_spg_70_70_struct_000012_spg70_relaxed.cif,-1.0112492,Cs2ZnPSe4_gen_output0_spg_70_70_struct_000012_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_CsFe4(PdO4)3_gen_output0_spg_204_204_struct_000090_spg204_relaxed.cif,0.0049532577,-1.9932167903372058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsFe4(PdO4)3_gen_output0_spg_204_204_struct_000090_spg204_relaxed.cif,-1.2938455,CsFe4(PdO4)3_gen_output0_spg_204_204_struct_000090_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_Cs4Sm(AgCl4)3_gen_output0_spg_229_229_struct_000035_spg229_relaxed.cif,0.00092990696,-2.547653186241058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Sm(AgCl4)3_gen_output0_spg_229_229_struct_000035_spg229_relaxed.cif,-1.8373702,Cs4Sm(AgCl4)3_gen_output0_spg_229_229_struct_000035_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Cs4KHg3_gen_output2_spg_140_140_struct_000082_spg140_relaxed.cif,-0.0018277131,-0.671944818001138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4KHg3_gen_output2_spg_140_140_struct_000082_spg140_relaxed.cif,-0.21411481,Cs4KHg3_gen_output2_spg_140_140_struct_000082_spg140,6.0,1.5811388300841898
CrystalFormer-alex20,formula_Cs2Rb3Tl_gen_output0_spg_58_58_struct_000050_spg58_relaxed.cif,-0.0006709993,-0.0684987402117082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Rb3Tl_gen_output0_spg_58_58_struct_000050_spg58_relaxed.cif,0.03387758,Cs2Rb3Tl_gen_output0_spg_58_58_struct_000050_spg58,2.0,1.4142135623730951
CrystalFormer-alex20,formula_CuSeS_gen_output3_spg_62_62_struct_000082_spg62_relaxed.cif,0.0024480745,-0.551351446171107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuSeS_gen_output3_spg_62_62_struct_000082_spg62_relaxed.cif,-0.46881604,CuSeS_gen_output3_spg_62_62_struct_000082_spg62,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_CuTeSe3_gen_output0_spg_7_7_struct_000060_spg7_relaxed.cif,0.99756193,-0.0378800579070088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuTeSe3_gen_output0_spg_7_7_struct_000060_spg7_relaxed.cif,-0.15995057,CuTeSe3_gen_output0_spg_7_7_struct_000060_spg7,3.2,1.9390719429665317
CrystalFormer-alex20,formula_Cs4KU3O12_gen_output0_spg_229_229_struct_000013_spg229_relaxed.cif,1.0005286,-3.7205710610271705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4KU3O12_gen_output0_spg_229_229_struct_000013_spg229_relaxed.cif,-3.0523684,Cs4KU3O12_gen_output0_spg_229_229_struct_000013_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_CsCa(ZnI4)2_gen_output0_spg_148_148_struct_000030_spg148_relaxed.cif,1.0000457,-0.4804179829597337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCa(ZnI4)2_gen_output0_spg_148_148_struct_000030_spg148_relaxed.cif,-1.0898373,CsCa(ZnI4)2_gen_output0_spg_148_148_struct_000030_spg148,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_CsMn2FeF8_gen_output0_spg_148_148_struct_000147_spg148_relaxed.cif,1.0022788,-0.8078582775061323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMn2FeF8_gen_output0_spg_148_148_struct_000147_spg148_relaxed.cif,-2.8669744,CsMn2FeF8_gen_output0_spg_148_148_struct_000147_spg148,2.8333333333333335,1.674979270186815
CrystalFormer-alex20,formula_CuReRhW_gen_output0_spg_47_47_struct_000090_spg47_relaxed.cif,-0.0003762357,-1.5895694281759465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuReRhW_gen_output0_spg_47_47_struct_000090_spg47_relaxed.cif,-0.07580601,CuReRhW_gen_output0_spg_47_47_struct_000090_spg47,12.0,0.0
CrystalFormer-alex20,formula_CsMnF4_gen_output0_spg_88_88_struct_000039_spg88_relaxed.cif,0.9985081,-4.8550257147387805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMnF4_gen_output0_spg_88_88_struct_000039_spg88_relaxed.cif,-2.8665915,CsMnF4_gen_output0_spg_88_88_struct_000039_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_CsAlCoF6_gen_output1_spg_74_74_struct_000012_spg74_relaxed.cif,0.9987463,-0.2183203778392013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsAlCoF6_gen_output1_spg_74_74_struct_000012_spg74_relaxed.cif,-3.2549157,CsAlCoF6_gen_output1_spg_74_74_struct_000012_spg74,2.7777777777777777,2.0964402515681346
CrystalFormer-alex20,formula_Dy2ErAl9_gen_output11_spg_166_166_struct_000005_spg166_relaxed.cif,0.0002709292,9.003366916676137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2ErAl9_gen_output11_spg_166_166_struct_000005_spg166_relaxed.cif,-0.44252428,Dy2ErAl9_gen_output11_spg_166_166_struct_000005_spg166,8.0,3.1622776601683795
CrystalFormer-alex20,formula_CsLi3(InCl3)4_gen_output1_spg_204_204_struct_000047_spg204_relaxed.cif,1.0002441,-9.175294712270354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsLi3(InCl3)4_gen_output1_spg_204_204_struct_000047_spg204_relaxed.cif,-1.6979485,CsLi3(InCl3)4_gen_output1_spg_204_204_struct_000047_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_CsLi3(CdI3)4_gen_output0_spg_155_155_struct_000138_spg155_relaxed.cif,0.9976659,-1.0762678682348272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsLi3(CdI3)4_gen_output0_spg_155_155_struct_000138_spg155_relaxed.cif,-0.8864356,CsLi3(CdI3)4_gen_output0_spg_155_155_struct_000138_spg155,2.7,1.791647286716892
CrystalFormer-alex20,formula_Cs2SbAsSe4_gen_output1_spg_59_59_struct_000043_spg59_relaxed.cif,0.9998642,-0.7722177750274011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2SbAsSe4_gen_output1_spg_59_59_struct_000043_spg59_relaxed.cif,-0.8367437,Cs2SbAsSe4_gen_output1_spg_59_59_struct_000043_spg59,2.25,1.6393596310755
CrystalFormer-alex20,formula_Cs2TaAuSe4_gen_output0_spg_70_70_struct_000003_spg70_relaxed.cif,0.9988769,-2.788824219029404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TaAuSe4_gen_output0_spg_70_70_struct_000003_spg70_relaxed.cif,-1.1400889,Cs2TaAuSe4_gen_output0_spg_70_70_struct_000003_spg70,3.5,1.6583123951777
CrystalFormer-alex20,formula_CsPAuS3_gen_output5_spg_2_2_struct_000091_spg2_relaxed.cif,0.999763,-0.0205424234031085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsPAuS3_gen_output5_spg_2_2_struct_000091_spg2_relaxed.cif,-0.73106277,CsPAuS3_gen_output5_spg_2_2_struct_000091_spg2,2.1666666666666665,1.7716909687891087
CrystalFormer-alex20,formula_CsRbTe2_gen_output0_spg_13_13_struct_000172_spg13_relaxed.cif,0.9981321,-0.5768957996759378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbTe2_gen_output0_spg_13_13_struct_000172_spg13_relaxed.cif,-0.9841095,CsRbTe2_gen_output0_spg_13_13_struct_000172_spg13,3.0,2.0
CrystalFormer-alex20,formula_CsK2Rb_gen_output2_spg_6_6_struct_000002_spg6_relaxed.cif,-0.0031337813,-0.3720059182654553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK2Rb_gen_output2_spg_6_6_struct_000002_spg6_relaxed.cif,0.041897,CsK2Rb_gen_output2_spg_6_6_struct_000002_spg6,3.75,1.0897247358851685
CrystalFormer-alex20,formula_Cs5(RbTl)2_gen_output0_spg_46_46_struct_000052_spg46_relaxed.cif,0.0004125014,-0.0030881197932234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs5(RbTl)2_gen_output0_spg_46_46_struct_000052_spg46_relaxed.cif,-0.00957422,Cs5(RbTl)2_gen_output0_spg_46_46_struct_000052_spg46,3.3333333333333335,2.309401076758503
CrystalFormer-alex20,formula_CsBr_gen_output1_spg_136_136_struct_000086_spg136_relaxed.cif,0.999176,-0.4384585929064901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsBr_gen_output1_spg_136_136_struct_000086_spg136_relaxed.cif,-1.3722869,CsBr_gen_output1_spg_136_136_struct_000086_spg136,2.0,0.0
CrystalFormer-alex20,formula_CsSr2Fe(PO)2_gen_output0_spg_150_150_struct_000047_spg150_relaxed.cif,-0.0020688474,-3.058424869449475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSr2Fe(PO)2_gen_output0_spg_150_150_struct_000047_spg150_relaxed.cif,-1.1882019,CsSr2Fe(PO)2_gen_output0_spg_150_150_struct_000047_spg150,3.0,3.774917217635375
CrystalFormer-alex20,formula_Cs2Rb2LiTl3_gen_output0_spg_42_42_struct_000035_spg42_relaxed.cif,-0.0011056662,-2.6747040821903907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Rb2LiTl3_gen_output0_spg_42_42_struct_000035_spg42_relaxed.cif,0.002047971,Cs2Rb2LiTl3_gen_output0_spg_42_42_struct_000035_spg42,12.0,0.0
CrystalFormer-alex20,formula_Cs2SnCl6_gen_output0_spg_186_186_struct_000015_spg186_relaxed.cif,1.0016673,-0.0378587305781306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2SnCl6_gen_output0_spg_186_186_struct_000015_spg186_relaxed.cif,-1.8983679,Cs2SnCl6_gen_output0_spg_186_186_struct_000015_spg186,4.0,4.546060565661952
CrystalFormer-alex20,formula_CsS2Cl_gen_output0_spg_33_33_struct_000052_spg33_relaxed.cif,0.99998164,-0.4351681680584637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsS2Cl_gen_output0_spg_33_33_struct_000052_spg33_relaxed.cif,-1.1560811,CsS2Cl_gen_output0_spg_33_33_struct_000052_spg33,2.25,2.165063509461097
CrystalFormer-alex20,formula_Cs3Cd2(InAu2)2_gen_output3_spg_164_164_struct_000047_spg164_relaxed.cif,-0.0010404959,-0.0611388046734271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3Cd2(InAu2)2_gen_output3_spg_164_164_struct_000047_spg164_relaxed.cif,-0.30030978,Cs3Cd2(InAu2)2_gen_output3_spg_164_164_struct_000047_spg164,5.2727272727272725,3.017853213217788
CrystalFormer-alex20,formula_CuS3_gen_output0_spg_154_154_struct_000004_spg154_relaxed.cif,0.72784495,-0.1506988702330421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuS3_gen_output0_spg_154_154_struct_000004_spg154_relaxed.cif,-0.5138122,CuS3_gen_output0_spg_154_154_struct_000004_spg154,2.0,1.224744871391589
CrystalFormer-alex20,formula_CsNpNiS3_gen_output9_spg_63_63_struct_000021_spg63_relaxed.cif,0.9983164,-2.502655603953619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsNpNiS3_gen_output9_spg_63_63_struct_000021_spg63_relaxed.cif,-1.3856183,CsNpNiS3_gen_output9_spg_63_63_struct_000021_spg63,4.0,3.2145502536643185
CrystalFormer-alex20,formula_CuGeTe4Au_gen_output0_spg_7_7_struct_000055_spg7_relaxed.cif,0.0038517527,-0.0719699549741331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuGeTe4Au_gen_output0_spg_7_7_struct_000055_spg7_relaxed.cif,-0.19913667,CuGeTe4Au_gen_output0_spg_7_7_struct_000055_spg7,3.142857142857143,0.989743318610787
CrystalFormer-alex20,formula_Cs3NaMn6_gen_output0_spg_167_167_struct_000084_spg167_relaxed.cif,-0.0010826215,-0.5056663906573978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3NaMn6_gen_output0_spg_167_167_struct_000084_spg167_relaxed.cif,0.5935763,Cs3NaMn6_gen_output0_spg_167_167_struct_000084_spg167,4.2,0.6
CrystalFormer-alex20,formula_Cs2PaTlO6_gen_output41_spg_225_225_struct_000073_spg225_relaxed.cif,0.99627423,-3.09791540429539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2PaTlO6_gen_output41_spg_225_225_struct_000073_spg225_relaxed.cif,-1.9829631,Cs2PaTlO6_gen_output41_spg_225_225_struct_000073_spg225,4.8,3.919183588453085
CrystalFormer-alex20,formula_Cs3Rb4Na_gen_output0_spg_25_25_struct_000065_spg25_relaxed.cif,0.00175488,-0.215702311968897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3Rb4Na_gen_output0_spg_25_25_struct_000065_spg25_relaxed.cif,0.06745581,Cs3Rb4Na_gen_output0_spg_25_25_struct_000065_spg25,6.625,2.394655507583502
CrystalFormer-alex20,formula_CsRb(HgI2)2_gen_output0_spg_23_23_struct_000002_spg23_relaxed.cif,0.99820054,-5.3855934394610655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRb(HgI2)2_gen_output0_spg_23_23_struct_000002_spg23_relaxed.cif,-1.0911623,CsRb(HgI2)2_gen_output0_spg_23_23_struct_000002_spg23,3.25,2.8613807855648994
CrystalFormer-alex20,formula_Cu2AgHgF8_gen_output0_spg_10_10_struct_000085_spg10_relaxed.cif,-0.0014282055,-3.9085276224861913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2AgHgF8_gen_output0_spg_10_10_struct_000085_spg10_relaxed.cif,-1.6718595,Cu2AgHgF8_gen_output0_spg_10_10_struct_000085_spg10,3.3333333333333335,2.0548046676563256
CrystalFormer-alex20,formula_CsRbMnI4_gen_output0_spg_11_11_struct_000036_spg11_relaxed.cif,0.9988084,-0.435310348890824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsRbMnI4_gen_output0_spg_11_11_struct_000036_spg11_relaxed.cif,-1.2575287,CsRbMnI4_gen_output0_spg_11_11_struct_000036_spg11,3.142857142857143,2.6954231805876008
CrystalFormer-alex20,formula_Cs2ZnGeS4_gen_output0_spg_70_70_struct_000004_spg70_relaxed.cif,0.99741125,-1.284734107716496e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2ZnGeS4_gen_output0_spg_70_70_struct_000004_spg70_relaxed.cif,-1.2195344,Cs2ZnGeS4_gen_output0_spg_70_70_struct_000004_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_CsTl2S5_gen_output1_spg_7_7_struct_000048_spg7_relaxed.cif,1.001732,-0.0796404411117857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTl2S5_gen_output1_spg_7_7_struct_000048_spg7_relaxed.cif,-0.76290905,CsTl2S5_gen_output1_spg_7_7_struct_000048_spg7,2.75,2.1065374432940898
CrystalFormer-alex20,formula_CuGeAu2_gen_output5_spg_8_8_struct_000020_spg8_relaxed.cif,0.0009155683,-0.0441531587770726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuGeAu2_gen_output5_spg_8_8_struct_000020_spg8_relaxed.cif,0.060682535,CuGeAu2_gen_output5_spg_8_8_struct_000020_spg8,8.0,0.7071067811865476
CrystalFormer-alex20,formula_CsCe5Te8_gen_output3_spg_8_8_struct_000001_spg8_relaxed.cif,0.00086515024,-0.0063480714783459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCe5Te8_gen_output3_spg_8_8_struct_000001_spg8_relaxed.cif,-1.6397774,CsCe5Te8_gen_output3_spg_8_8_struct_000001_spg8,4.571428571428571,1.2371791482634837
CrystalFormer-alex20,formula_CsTlInTe3PbSe3_gen_output2_spg_4_4_struct_000029_spg4_relaxed.cif,0.999722,-0.0280303396244515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTlInTe3PbSe3_gen_output2_spg_4_4_struct_000029_spg4_relaxed.cif,-0.78456867,CsTlInTe3PbSe3_gen_output2_spg_4_4_struct_000029_spg4,2.3,0.9
CrystalFormer-alex20,formula_CsCaNiCl6_gen_output2_spg_5_5_struct_000003_spg5_relaxed.cif,1.0001405,-2.49266275577096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCaNiCl6_gen_output2_spg_5_5_struct_000003_spg5_relaxed.cif,-1.9137465,CsCaNiCl6_gen_output2_spg_5_5_struct_000003_spg5,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_CsMn2FeCl8_gen_output0_spg_147_147_struct_000093_spg147_relaxed.cif,1.0022969,-0.2156678753535229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsMn2FeCl8_gen_output0_spg_147_147_struct_000093_spg147_relaxed.cif,-1.5145125,CsMn2FeCl8_gen_output0_spg_147_147_struct_000093_spg147,3.3333333333333335,2.9533408577782247
CrystalFormer-alex20,formula_Cs4Na(HgI4)3_gen_output0_spg_229_229_struct_000082_spg229_relaxed.cif,0.9993713,-0.884688646331832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Na(HgI4)3_gen_output0_spg_229_229_struct_000082_spg229_relaxed.cif,-1.016456,Cs4Na(HgI4)3_gen_output0_spg_229_229_struct_000082_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Cu2SI_gen_output1_spg_9_9_struct_000011_spg9_relaxed.cif,0.0051125363,-0.1464643951649907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu2SI_gen_output1_spg_9_9_struct_000011_spg9_relaxed.cif,-0.3684734,Cu2SI_gen_output1_spg_9_9_struct_000011_spg9,2.75,0.82915619758885
CrystalFormer-alex20,formula_Cs2RbYI6_gen_output24_spg_225_225_struct_000043_spg225_relaxed.cif,0.99969184,-0.2676567932671851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RbYI6_gen_output24_spg_225_225_struct_000043_spg225_relaxed.cif,-1.6451843,Cs2RbYI6_gen_output24_spg_225_225_struct_000043_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_CsAlS2_gen_output0_spg_20_20_struct_000036_spg20_relaxed.cif,0.9990903,-2.480267497395533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsAlS2_gen_output0_spg_20_20_struct_000036_spg20_relaxed.cif,-1.5157948,CsAlS2_gen_output0_spg_20_20_struct_000036_spg20,3.0,1.0
CrystalFormer-alex20,formula_CsCdInH_gen_output0_spg_33_33_struct_000058_spg33_relaxed.cif,-0.00275217,-3.876705637215277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCdInH_gen_output0_spg_33_33_struct_000058_spg33_relaxed.cif,-0.17035364,CsCdInH_gen_output0_spg_33_33_struct_000058_spg33,1.5,0.5
CrystalFormer-alex20,formula_Cs3Rb5Au3_gen_output0_spg_189_189_struct_000188_spg189_relaxed.cif,-0.0028199777,-0.3267249608857596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3Rb5Au3_gen_output0_spg_189_189_struct_000188_spg189_relaxed.cif,-0.30044958,Cs3Rb5Au3_gen_output0_spg_189_189_struct_000188_spg189,3.272727272727273,1.7104443383842527
CrystalFormer-alex20,formula_Cs3ErIn2O6_gen_output14_spg_12_12_struct_000020_spg12_relaxed.cif,1.0014889,-9.881946450631917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3ErIn2O6_gen_output14_spg_12_12_struct_000020_spg12_relaxed.cif,-2.1766405,Cs3ErIn2O6_gen_output14_spg_12_12_struct_000020_spg12,4.5,1.5
CrystalFormer-alex20,formula_Dy2(YSb)3_gen_output2_spg_193_193_struct_000052_spg193_relaxed.cif,-0.001539778,-1.332235281688104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2(YSb)3_gen_output2_spg_193_193_struct_000052_spg193_relaxed.cif,-1.017133,Dy2(YSb)3_gen_output2_spg_193_193_struct_000052_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_CuF_gen_output0_spg_180_180_struct_000017_spg180_relaxed.cif,0.0028935745,-2.0751077438566803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuF_gen_output0_spg_180_180_struct_000017_spg180_relaxed.cif,-1.2504138,CuF_gen_output0_spg_180_180_struct_000017_spg180,2.0,0.0
CrystalFormer-alex20,formula_Cu3GeTe5Au_gen_output0_spg_9_9_struct_000090_spg9_relaxed.cif,0.8765749,-0.0279674088284125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu3GeTe5Au_gen_output0_spg_9_9_struct_000090_spg9_relaxed.cif,-0.17196499,Cu3GeTe5Au_gen_output0_spg_9_9_struct_000090_spg9,4.4,1.5620499351813308
CrystalFormer-alex20,formula_CsTlS2Cl_gen_output1_spg_4_4_struct_000063_spg4_relaxed.cif,1.001173,-5.845259359380877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTlS2Cl_gen_output1_spg_4_4_struct_000063_spg4_relaxed.cif,-0.9570966,CsTlS2Cl_gen_output1_spg_4_4_struct_000063_spg4,2.6,1.3564659966250536
CrystalFormer-alex20,formula_Dy2Ho3Zn_gen_output11_spg_12_12_struct_000063_spg12_relaxed.cif,-0.0013743751,-6.319378246238694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Ho3Zn_gen_output11_spg_12_12_struct_000063_spg12_relaxed.cif,-0.08922704,Dy2Ho3Zn_gen_output11_spg_12_12_struct_000063_spg12,5.0,3.7416573867739413
CrystalFormer-alex20,formula_Cu3Pt5_gen_output1_spg_6_6_struct_000077_spg6_relaxed.cif,-0.001667954,-0.0087792507451836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu3Pt5_gen_output1_spg_6_6_struct_000077_spg6_relaxed.cif,-0.1455832,Cu3Pt5_gen_output1_spg_6_6_struct_000077_spg6,9.25,1.479019945774904
CrystalFormer-alex20,formula_CsK3TeSe3_gen_output0_spg_51_51_struct_000082_spg51_relaxed.cif,0.99865997,-1.825896285031889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsK3TeSe3_gen_output0_spg_51_51_struct_000082_spg51_relaxed.cif,-1.0234722,CsK3TeSe3_gen_output0_spg_51_51_struct_000082_spg51,2.625,1.8666480653835098
CrystalFormer-alex20,formula_Cs2ScTlCl6_gen_output14_spg_225_225_struct_000022_spg225_relaxed.cif,1.0000683,-0.9484835563733404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2ScTlCl6_gen_output14_spg_225_225_struct_000022_spg225_relaxed.cif,-2.3034813,Cs2ScTlCl6_gen_output14_spg_225_225_struct_000022_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Cu3SbS4_gen_output0_spg_215_215_struct_000008_spg215_relaxed.cif,1.00157,-4.983533295989527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cu3SbS4_gen_output0_spg_215_215_struct_000008_spg215_relaxed.cif,-0.51162875,Cu3SbS4_gen_output0_spg_215_215_struct_000008_spg215,4.0,0.0
CrystalFormer-alex20,formula_Cs3MoF6_gen_output0_spg_59_59_struct_000009_spg59_relaxed.cif,1.0019721,-0.816598236492983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs3MoF6_gen_output0_spg_59_59_struct_000009_spg59_relaxed.cif,-2.982411,Cs3MoF6_gen_output0_spg_59_59_struct_000009_spg59,3.2,2.7129319932501077
CrystalFormer-alex20,formula_CsI2_gen_output0_spg_182_182_struct_000012_spg182_relaxed.cif,0.99660826,-0.1037646475178286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsI2_gen_output0_spg_182_182_struct_000012_spg182_relaxed.cif,-1.2692333,CsI2_gen_output0_spg_182_182_struct_000012_spg182,3.3333333333333335,3.299831645537221
CrystalFormer-alex20,formula_Cs7Rb(HgAu)2_gen_output2_spg_44_44_struct_000044_spg44_relaxed.cif,-0.000749778,-1.240299717358626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs7Rb(HgAu)2_gen_output2_spg_44_44_struct_000044_spg44_relaxed.cif,-0.30850053,Cs7Rb(HgAu)2_gen_output2_spg_44_44_struct_000044_spg44,2.5,1.848422751068236
CrystalFormer-alex20,formula_Dy2(MgPb)3_gen_output0_spg_47_47_struct_000031_spg47_relaxed.cif,-0.0013812035,-1.0572608449829717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2(MgPb)3_gen_output0_spg_47_47_struct_000031_spg47_relaxed.cif,-0.31208524,Dy2(MgPb)3_gen_output0_spg_47_47_struct_000031_spg47,12.0,0.0
CrystalFormer-alex20,formula_Cs4K3BiCl12_gen_output0_spg_229_229_struct_000040_spg229_relaxed.cif,1.0015527,-1.438346407384314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4K3BiCl12_gen_output0_spg_229_229_struct_000040_spg229_relaxed.cif,-1.959968,Cs4K3BiCl12_gen_output0_spg_229_229_struct_000040_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_Cs4Tl(SnCl4)3_gen_output0_spg_229_229_struct_000000_spg229_relaxed.cif,1.0018408,-1.2434981327458916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4Tl(SnCl4)3_gen_output0_spg_229_229_struct_000000_spg229_relaxed.cif,-1.794282,Cs4Tl(SnCl4)3_gen_output0_spg_229_229_struct_000000_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_CsTiF4_gen_output1_spg_7_7_struct_000034_spg7_relaxed.cif,0.003055986,-1.0753066589540103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsTiF4_gen_output1_spg_7_7_struct_000034_spg7_relaxed.cif,-3.5122428,CsTiF4_gen_output1_spg_7_7_struct_000034_spg7,3.3333333333333335,2.6874192494328497
CrystalFormer-alex20,formula_CsThCoBr6_gen_output1_spg_5_5_struct_000011_spg5_relaxed.cif,0.9974215,-0.0354714771417808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsThCoBr6_gen_output1_spg_5_5_struct_000011_spg5_relaxed.cif,-1.6960158,CsThCoBr6_gen_output1_spg_5_5_struct_000011_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Cs4FeSe4_gen_output0_spg_86_86_struct_000017_spg86_relaxed.cif,0.9968443,6.550745047695698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4FeSe4_gen_output0_spg_86_86_struct_000017_spg86_relaxed.cif,-1.1189048,Cs4FeSe4_gen_output0_spg_86_86_struct_000017_spg86,4.0,2.8284271247461903
CrystalFormer-alex20,formula_Cs2TlCdBi2_gen_output1_spg_72_72_struct_000011_spg72_relaxed.cif,0.99781024,3.5184916611465078e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2TlCdBi2_gen_output1_spg_72_72_struct_000011_spg72_relaxed.cif,-0.32448083,Cs2TlCdBi2_gen_output1_spg_72_72_struct_000011_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_CuHRh_gen_output0_spg_11_11_struct_000074_spg11_relaxed.cif,-0.0020178705,-2.451435362446831e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuHRh_gen_output0_spg_11_11_struct_000074_spg11_relaxed.cif,-0.08772589,CuHRh_gen_output0_spg_11_11_struct_000074_spg11,2.0,0.0
CrystalFormer-alex20,formula_CuAgHg_gen_output1_spg_186_186_struct_000080_spg186_relaxed.cif,-0.0002643913,-0.4887118234631322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CuAgHg_gen_output1_spg_186_186_struct_000080_spg186_relaxed.cif,0.07997064,CuAgHg_gen_output1_spg_186_186_struct_000080_spg186,8.0,4.242640687119285
CrystalFormer-alex20,formula_CsSrAg2F8_gen_output1_spg_82_82_struct_000057_spg82_relaxed.cif,1.0002776,-1.6491553470969748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSrAg2F8_gen_output1_spg_82_82_struct_000057_spg82_relaxed.cif,-2.4608002,CsSrAg2F8_gen_output1_spg_82_82_struct_000057_spg82,3.0,3.415650255319866
CrystalFormer-alex20,formula_Cs2RhCl6_gen_output1_spg_136_136_struct_000055_spg136_relaxed.cif,0.99647343,-0.2392064733585502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2RhCl6_gen_output1_spg_136_136_struct_000055_spg136_relaxed.cif,-1.5674946,Cs2RhCl6_gen_output1_spg_136_136_struct_000055_spg136,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_CsLiPdO2_gen_output0_spg_67_67_struct_000003_spg67_relaxed.cif,0.99540234,-0.4824608373259337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsLiPdO2_gen_output0_spg_67_67_struct_000003_spg67_relaxed.cif,-1.4105682,CsLiPdO2_gen_output0_spg_67_67_struct_000003_spg67,4.0,2.0976176963403033
CrystalFormer-alex20,formula_Cs2Rb_gen_output0_spg_43_43_struct_000054_spg43_relaxed.cif,-0.0014104918,-0.0303306111929434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs2Rb_gen_output0_spg_43_43_struct_000054_spg43_relaxed.cif,-0.018223092,Cs2Rb_gen_output0_spg_43_43_struct_000054_spg43,7.333333333333333,0.8164965809277259
CrystalFormer-alex20,formula_CsAsS3_gen_output9_spg_2_2_struct_000049_spg2_relaxed.cif,1.0012197,-9.94002119255666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsAsS3_gen_output9_spg_2_2_struct_000049_spg2_relaxed.cif,-0.8463402,CsAsS3_gen_output9_spg_2_2_struct_000049_spg2,2.2,1.9390719429665315
CrystalFormer-alex20,formula_CsCdAuIBr4_gen_output4_spg_1_1_struct_000051_spg1_relaxed.cif,0.9984498,-0.0743532408709787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCdAuIBr4_gen_output4_spg_1_1_struct_000051_spg1_relaxed.cif,-1.1205877,CsCdAuIBr4_gen_output4_spg_1_1_struct_000051_spg1,2.625,1.5761900266148114
CrystalFormer-alex20,formula_Cs4KHg4_gen_output0_spg_86_86_struct_000012_spg86_relaxed.cif,-0.0018938035,-0.0810129559202659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4KHg4_gen_output0_spg_86_86_struct_000012_spg86_relaxed.cif,-0.2986077,Cs4KHg4_gen_output0_spg_86_86_struct_000012_spg86,3.111111111111111,1.9116278371205837
CrystalFormer-alex20,formula_Cs4NiTe2_gen_output0_spg_58_58_struct_000079_spg58_relaxed.cif,0.9950844,-6.446305112478526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs4NiTe2_gen_output0_spg_58_58_struct_000079_spg58_relaxed.cif,-0.6699296,Cs4NiTe2_gen_output0_spg_58_58_struct_000079_spg58,2.5714285714285716,1.2936264483053452
CrystalFormer-alex20,formula_CsSc(SeO4)2_gen_output0_spg_147_147_struct_000087_spg147_relaxed.cif,0.9993839,-0.760975280042493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsSc(SeO4)2_gen_output0_spg_147_147_struct_000087_spg147_relaxed.cif,-1.9890163,CsSc(SeO4)2_gen_output0_spg_147_147_struct_000087_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_Dy2Al4CoPt3_gen_output0_spg_115_115_struct_000128_spg115_relaxed.cif,-0.0005598627,-0.0264416577523372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy2Al4CoPt3_gen_output0_spg_115_115_struct_000128_spg115_relaxed.cif,-1.0143303,Dy2Al4CoPt3_gen_output0_spg_115_115_struct_000128_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Cs7RbHg4_gen_output4_spg_8_8_struct_000056_spg8_relaxed.cif,-0.0007971339,-3.1480258915788886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Cs7RbHg4_gen_output4_spg_8_8_struct_000056_spg8_relaxed.cif,-0.2710639,Cs7RbHg4_gen_output4_spg_8_8_struct_000056_spg8,3.25,1.5343293866268306
CrystalFormer-alex20,formula_CsKMoF6_gen_output0_spg_143_143_struct_000022_spg143_relaxed.cif,1.0005729,-0.0269420395057193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKMoF6_gen_output0_spg_143_143_struct_000022_spg143_relaxed.cif,-2.9919174,CsKMoF6_gen_output0_spg_143_143_struct_000022_spg143,3.3333333333333335,3.681787005729087
CrystalFormer-alex20,formula_CsCd(WO4)2_gen_output0_spg_155_155_struct_000070_spg155_relaxed.cif,0.99877393,-0.4540317805409779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsCd(WO4)2_gen_output0_spg_155_155_struct_000070_spg155_relaxed.cif,-2.1085918,CsCd(WO4)2_gen_output0_spg_155_155_struct_000070_spg155,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_Dy12MnCo6_gen_output1_spg_204_204_struct_000004_spg204_relaxed.cif,-0.0016631857,-1.3135373141077154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_Dy12MnCo6_gen_output1_spg_204_204_struct_000004_spg204_relaxed.cif,-0.17102587,Dy12MnCo6_gen_output1_spg_204_204_struct_000004_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_CsKVSe2_gen_output0_spg_67_67_struct_000008_spg67_relaxed.cif,0.9967828,-1.6829439464633318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part1/formula_CsKVSe2_gen_output0_spg_67_67_struct_000008_spg67_relaxed.cif,-1.0404598,CsKVSe2_gen_output0_spg_67_67_struct_000008_spg67,3.6,1.4966629547095767
CrystalFormer-alex20,formula_MgCdAg2_gen_output1_spg_6_6_struct_000009_spg6_relaxed.cif,-0.0016180053,-1.334372384002643e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgCdAg2_gen_output1_spg_6_6_struct_000009_spg6_relaxed.cif,-0.15156554,MgCdAg2_gen_output1_spg_6_6_struct_000009_spg6,8.0,0.0
CrystalFormer-alex20,formula_MgZn6InGa3_gen_output0_spg_174_174_struct_000035_spg174_relaxed.cif,-0.0010994412,-1.2062849400672293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn6InGa3_gen_output0_spg_174_174_struct_000035_spg174_relaxed.cif,-0.060775623,MgZn6InGa3_gen_output0_spg_174_174_struct_000035_spg174,6.545454545454546,3.4208886767685054
CrystalFormer-alex20,formula_MgHRh2_gen_output0_spg_31_31_struct_000093_spg31_relaxed.cif,-0.00032790005,-0.055891861981831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgHRh2_gen_output0_spg_31_31_struct_000093_spg31_relaxed.cif,-0.3612694,MgHRh2_gen_output0_spg_31_31_struct_000093_spg31,1.75,0.9682458365518543
CrystalFormer-alex20,formula_Na2MgPbF6_gen_output0_spg_146_146_struct_000040_spg146_relaxed.cif,0.9980043,-5.5607729828743614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2MgPbF6_gen_output0_spg_146_146_struct_000040_spg146_relaxed.cif,-3.1351457,Na2MgPbF6_gen_output0_spg_146_146_struct_000040_spg146,3.3,2.2383029285599387
CrystalFormer-alex20,formula_MgZn2_gen_output0_spg_227_227_struct_000042_spg227_relaxed.cif,-0.000652194,-1.5413804007926033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn2_gen_output0_spg_227_227_struct_000042_spg227_relaxed.cif,-0.09965166,MgZn2_gen_output0_spg_227_227_struct_000042_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_MnAlInF6_gen_output0_spg_102_102_struct_000055_spg102_relaxed.cif,1.0026573,-0.9309925813791432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAlInF6_gen_output0_spg_102_102_struct_000055_spg102_relaxed.cif,-3.0830991,MnAlInF6_gen_output0_spg_102_102_struct_000055_spg102,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_Mg5In2Cu2Rh_gen_output1_spg_127_127_struct_000015_spg127_relaxed.cif,0.00010178983,-0.8260906824434812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg5In2Cu2Rh_gen_output1_spg_127_127_struct_000015_spg127_relaxed.cif,-0.19241959,Mg5In2Cu2Rh_gen_output1_spg_127_127_struct_000015_spg127,4.4,2.2449944320643644
CrystalFormer-alex20,formula_Na2NpPbO6_gen_output2_spg_14_14_struct_000027_spg14_relaxed.cif,0.9977056,-10.93839485677818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2NpPbO6_gen_output2_spg_14_14_struct_000027_spg14_relaxed.cif,-2.4452496,Na2NpPbO6_gen_output2_spg_14_14_struct_000027_spg14,2.6,2.0591260281974
CrystalFormer-alex20,formula_Na2MnO_gen_output4_spg_8_8_struct_000036_spg8_relaxed.cif,-0.004126858,-0.2477025132252097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2MnO_gen_output4_spg_8_8_struct_000036_spg8_relaxed.cif,-0.91319215,Na2MnO_gen_output4_spg_8_8_struct_000036_spg8,2.0,1.0
CrystalFormer-alex20,formula_MnB2_gen_output0_spg_19_19_struct_000087_spg19_relaxed.cif,-0.0010857992,-0.1228263643785403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnB2_gen_output0_spg_19_19_struct_000087_spg19_relaxed.cif,-0.38609046,MnB2_gen_output0_spg_19_19_struct_000087_spg19,4.0,2.8284271247461903
CrystalFormer-alex20,formula_Mg2SnTe4_gen_output0_spg_9_9_struct_000049_spg9_relaxed.cif,0.99966836,-0.0217580281736359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2SnTe4_gen_output0_spg_9_9_struct_000049_spg9_relaxed.cif,-0.75507665,Mg2SnTe4_gen_output0_spg_9_9_struct_000049_spg9,3.2857142857142856,0.6998542122237651
CrystalFormer-alex20,formula_MgZn10_gen_output0_spg_121_121_struct_000210_spg121_relaxed.cif,-0.0005860105,-1.5038772229177455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn10_gen_output0_spg_121_121_struct_000210_spg121_relaxed.cif,-0.01903224,MgZn10_gen_output0_spg_121_121_struct_000210_spg121,5.454545454545454,2.270908363053963
CrystalFormer-alex20,formula_Mg3Fe(CO3)4_gen_output0_spg_155_155_struct_000106_spg155_relaxed.cif,0.9998481,-0.0458285588240918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Fe(CO3)4_gen_output0_spg_155_155_struct_000106_spg155_relaxed.cif,-2.2786224,Mg3Fe(CO3)4_gen_output0_spg_155_155_struct_000106_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Na2LiAuCl4_gen_output1_spg_15_15_struct_000050_spg15_relaxed.cif,0.9994494,-4.720216290032297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2LiAuCl4_gen_output1_spg_15_15_struct_000050_spg15_relaxed.cif,-1.6874012,Na2LiAuCl4_gen_output1_spg_15_15_struct_000050_spg15,2.25,1.713913650100261
CrystalFormer-alex20,formula_Na(Mn2P)2_gen_output1_spg_136_136_struct_000079_spg136_relaxed.cif,-0.0025782958,-2.154543803235043e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(Mn2P)2_gen_output1_spg_136_136_struct_000079_spg136_relaxed.cif,-0.37451392,Na(Mn2P)2_gen_output1_spg_136_136_struct_000079_spg136,7.142857142857143,0.989743318610787
CrystalFormer-alex20,formula_MgGaH2_gen_output0_spg_173_173_struct_000019_spg173_relaxed.cif,-0.0011624247,-12.014879002135046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgGaH2_gen_output0_spg_173_173_struct_000019_spg173_relaxed.cif,-0.21447295,MgGaH2_gen_output0_spg_173_173_struct_000019_spg173,1.5,0.5
CrystalFormer-alex20,formula_Na(MnP)2_gen_output0_spg_70_70_struct_000082_spg70_relaxed.cif,-0.00020849705,-3.24106496412327e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(MnP)2_gen_output0_spg_70_70_struct_000082_spg70_relaxed.cif,-0.48490816,Na(MnP)2_gen_output0_spg_70_70_struct_000082_spg70,5.2,2.4000000000000004
CrystalFormer-alex20,formula_MgIn3Br4_gen_output0_spg_13_13_struct_000035_spg13_relaxed.cif,-0.00042340532,-0.4574252137076464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgIn3Br4_gen_output0_spg_13_13_struct_000035_spg13_relaxed.cif,-1.0694156,MgIn3Br4_gen_output0_spg_13_13_struct_000035_spg13,3.0,1.7320508075688772
CrystalFormer-alex20,formula_MnBe4Tc_gen_output2_spg_216_216_struct_000008_spg216_relaxed.cif,-0.0011577085,-9.676359296843465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnBe4Tc_gen_output2_spg_216_216_struct_000008_spg216_relaxed.cif,-0.34925753,MnBe4Tc_gen_output2_spg_216_216_struct_000008_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Mg3Sc3Al2_gen_output0_spg_47_47_struct_000057_spg47_relaxed.cif,-0.00081573427,-1.5535416800786153e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Sc3Al2_gen_output0_spg_47_47_struct_000057_spg47_relaxed.cif,-0.2157869,Mg3Sc3Al2_gen_output0_spg_47_47_struct_000057_spg47,8.0,0.0
CrystalFormer-alex20,formula_Mg8ScHg_gen_output0_spg_47_47_struct_000095_spg47_relaxed.cif,-0.00075471774,-2.9261208903837126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg8ScHg_gen_output0_spg_47_47_struct_000095_spg47_relaxed.cif,-0.040177405,Mg8ScHg_gen_output0_spg_47_47_struct_000095_spg47,5.8,2.7856776554368237
CrystalFormer-alex20,formula_Mg7Al3_gen_output0_spg_229_229_struct_000076_spg229_relaxed.cif,0.0011882558,-0.8707074802551736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg7Al3_gen_output0_spg_229_229_struct_000076_spg229_relaxed.cif,0.0005851388,Mg7Al3_gen_output0_spg_229_229_struct_000076_spg229,6.7,1.9519221295943134
CrystalFormer-alex20,formula_MnTlMoO6_gen_output0_spg_143_143_struct_000021_spg143_relaxed.cif,1.0002539,-0.0836651093516205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnTlMoO6_gen_output0_spg_143_143_struct_000021_spg143_relaxed.cif,-1.7596945,MnTlMoO6_gen_output0_spg_143_143_struct_000021_spg143,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_MgH5Rh2_gen_output0_spg_7_7_struct_000013_spg7_relaxed.cif,-0.0017254576,-1.93345094455986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgH5Rh2_gen_output0_spg_7_7_struct_000013_spg7_relaxed.cif,-0.35004726,MgH5Rh2_gen_output0_spg_7_7_struct_000013_spg7,3.375,1.8666480653835098
CrystalFormer-alex20,formula_Mg2Ga4Pd2C_gen_output3_spg_139_139_struct_000097_spg139_relaxed.cif,0.00058376044,-1.7501116718281962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Ga4Pd2C_gen_output3_spg_139_139_struct_000097_spg139_relaxed.cif,-0.2819166,Mg2Ga4Pd2C_gen_output3_spg_139_139_struct_000097_spg139,4.0,4.546060565661952
CrystalFormer-alex20,formula_Na2FeI4_gen_output1_spg_121_121_struct_000026_spg121_relaxed.cif,0.9956747,-0.0197014958404009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2FeI4_gen_output1_spg_121_121_struct_000026_spg121_relaxed.cif,-0.86570656,Na2FeI4_gen_output1_spg_121_121_struct_000026_spg121,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_MnTc3N4_gen_output0_spg_13_13_struct_000126_spg13_relaxed.cif,-0.001591932,-2.3919157567707665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnTc3N4_gen_output0_spg_13_13_struct_000126_spg13_relaxed.cif,0.017319486,MnTc3N4_gen_output0_spg_13_13_struct_000126_spg13,5.25,0.9682458365518543
CrystalFormer-alex20,formula_Na2CaMoO6_gen_output5_spg_14_14_struct_000038_spg14_relaxed.cif,0.9979651,-5.57274206924072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2CaMoO6_gen_output5_spg_14_14_struct_000038_spg14_relaxed.cif,-2.2387528,Na2CaMoO6_gen_output5_spg_14_14_struct_000038_spg14,2.6,2.0591260281974
CrystalFormer-alex20,formula_Na2AgSnF5_gen_output1_spg_36_36_struct_000072_spg36_relaxed.cif,0.9945954,-1.4881512027689383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2AgSnF5_gen_output1_spg_36_36_struct_000072_spg36_relaxed.cif,-2.4873512,Na2AgSnF5_gen_output1_spg_36_36_struct_000072_spg36,4.111111111111111,1.0999438818457408
CrystalFormer-alex20,formula_Mo2IrWO8_gen_output0_spg_16_16_struct_000005_spg16_relaxed.cif,0.99892414,-1.8292938209881835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mo2IrWO8_gen_output0_spg_16_16_struct_000005_spg16_relaxed.cif,-1.3818967,Mo2IrWO8_gen_output0_spg_16_16_struct_000005_spg16,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Mn4FeP6_gen_output0_spg_174_174_struct_000011_spg174_relaxed.cif,-0.0012866855,-6.5962978439920334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn4FeP6_gen_output0_spg_174_174_struct_000011_spg174_relaxed.cif,-0.5032059,Mn4FeP6_gen_output0_spg_174_174_struct_000011_spg174,3.272727272727273,0.44536177141512323
CrystalFormer-alex20,formula_Na2Cd6Hg_gen_output0_spg_3_3_struct_000052_spg3_relaxed.cif,-0.00183703,-0.7012204975352054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Cd6Hg_gen_output0_spg_3_3_struct_000052_spg3_relaxed.cif,-0.107057825,Na2Cd6Hg_gen_output0_spg_3_3_struct_000052_spg3,6.888888888888889,0.8748897637790901
CrystalFormer-alex20,formula_Mg2FeCo2_gen_output0_spg_19_19_struct_000069_spg19_relaxed.cif,0.00022343546,-0.3617057971779557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2FeCo2_gen_output0_spg_19_19_struct_000069_spg19_relaxed.cif,0.07560612,Mg2FeCo2_gen_output0_spg_19_19_struct_000069_spg19,5.4,0.4898979485566356
CrystalFormer-alex20,formula_Na2PrCdSb2_gen_output1_spg_26_26_struct_000016_spg26_relaxed.cif,0.00057343394,-0.7750096072151286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2PrCdSb2_gen_output1_spg_26_26_struct_000016_spg26_relaxed.cif,-0.6846913,Na2PrCdSb2_gen_output1_spg_26_26_struct_000016_spg26,4.833333333333333,1.0671873729054748
CrystalFormer-alex20,formula_MnMoO2_gen_output0_spg_92_92_struct_000003_spg92_relaxed.cif,0.00077079237,-8.631269385752252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnMoO2_gen_output0_spg_92_92_struct_000003_spg92_relaxed.cif,-1.4985722,MnMoO2_gen_output0_spg_92_92_struct_000003_spg92,4.0,0.0
CrystalFormer-alex20,formula_Na(Sb3Rh)4_gen_output1_spg_204_204_struct_000016_spg204_relaxed.cif,-0.00040147826,-7.49778189847942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(Sb3Rh)4_gen_output1_spg_204_204_struct_000016_spg204_relaxed.cif,-0.5238622,Na(Sb3Rh)4_gen_output1_spg_204_204_struct_000016_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Mn(FeO2)3_gen_output0_spg_182_182_struct_000003_spg182_relaxed.cif,0.9975053,-4.939098260873706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn(FeO2)3_gen_output0_spg_182_182_struct_000003_spg182_relaxed.cif,-1.7038633,Mn(FeO2)3_gen_output0_spg_182_182_struct_000003_spg182,3.0,1.5491933384829668
CrystalFormer-alex20,formula_MgCu2Pd9_gen_output5_spg_123_123_struct_000027_spg123_relaxed.cif,-0.00044732913,-8.284540816446997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgCu2Pd9_gen_output5_spg_123_123_struct_000027_spg123_relaxed.cif,-0.25774303,MgCu2Pd9_gen_output5_spg_123_123_struct_000027_spg123,12.0,0.0
CrystalFormer-alex20,formula_Mg2ZnCdAg2_gen_output0_spg_26_26_struct_000054_spg26_relaxed.cif,-0.0007961914,-0.0116893195121251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2ZnCdAg2_gen_output0_spg_26_26_struct_000054_spg26_relaxed.cif,-0.16877133,Mg2ZnCdAg2_gen_output0_spg_26_26_struct_000054_spg26,10.0,0.816496580927726
CrystalFormer-alex20,formula_Na(BiCl3)2_gen_output0_spg_162_162_struct_000024_spg162_relaxed.cif,1.0014669,-1.4312085977980562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(BiCl3)2_gen_output0_spg_162_162_struct_000024_spg162_relaxed.cif,-1.6048884,Na(BiCl3)2_gen_output0_spg_162_162_struct_000024_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_MnMoH5_gen_output0_spg_85_85_struct_000003_spg85_relaxed.cif,0.00023483485,-2.6510638753580915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnMoH5_gen_output0_spg_85_85_struct_000003_spg85_relaxed.cif,0.033215985,MnMoH5_gen_output0_spg_85_85_struct_000003_spg85,6.571428571428571,1.2936264483053452
CrystalFormer-alex20,formula_MgBi2PbO6_gen_output0_spg_146_146_struct_000144_spg146_relaxed.cif,0.99849546,-0.0495878455848425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgBi2PbO6_gen_output0_spg_146_146_struct_000144_spg146_relaxed.cif,-1.876387,MgBi2PbO6_gen_output0_spg_146_146_struct_000144_spg146,3.9,1.7578395831246947
CrystalFormer-alex20,formula_MgSc5Tl3_gen_output1_spg_193_193_struct_000017_spg193_relaxed.cif,-0.0012514777,-1.2041095116219348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSc5Tl3_gen_output1_spg_193_193_struct_000017_spg193_relaxed.cif,-0.2609831,MgSc5Tl3_gen_output1_spg_193_193_struct_000017_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_Mg3NpZn8_gen_output1_spg_156_156_struct_000014_spg156_relaxed.cif,-0.0010821782,-1.035387900134665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3NpZn8_gen_output1_spg_156_156_struct_000014_spg156_relaxed.cif,-0.1314663,Mg3NpZn8_gen_output1_spg_156_156_struct_000014_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Mo2Rh3W_gen_output0_spg_8_8_struct_000007_spg8_relaxed.cif,-0.0019425899,5.997910106280722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mo2Rh3W_gen_output0_spg_8_8_struct_000007_spg8_relaxed.cif,-0.23528413,Mo2Rh3W_gen_output0_spg_8_8_struct_000007_spg8,12.0,0.0
CrystalFormer-alex20,formula_Mg5InSn4_gen_output0_spg_83_83_struct_000008_spg83_relaxed.cif,0.0007953681,-0.8250178827731113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg5InSn4_gen_output0_spg_83_83_struct_000008_spg83_relaxed.cif,-0.07832714,Mg5InSn4_gen_output0_spg_83_83_struct_000008_spg83,8.2,0.6
CrystalFormer-alex20,formula_Mg7Cd2Sb_gen_output3_spg_156_156_struct_000044_spg156_relaxed.cif,-0.0002047047,-1.6483671669499371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg7Cd2Sb_gen_output3_spg_156_156_struct_000044_spg156_relaxed.cif,-0.19735263,Mg7Cd2Sb_gen_output3_spg_156_156_struct_000044_spg156,5.4,2.3748684174075834
CrystalFormer-alex20,formula_Mn2FeSe4_gen_output0_spg_66_66_struct_000006_spg66_relaxed.cif,0.00081685185,-2.3890762690754386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2FeSe4_gen_output0_spg_66_66_struct_000006_spg66_relaxed.cif,-0.015590951,Mn2FeSe4_gen_output0_spg_66_66_struct_000006_spg66,3.4285714285714284,2.0603150145508513
CrystalFormer-alex20,formula_MgCd3Ir2Pb5_gen_output0_spg_6_6_struct_000092_spg6_relaxed.cif,1.6074628e-05,-1.667896305599942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgCd3Ir2Pb5_gen_output0_spg_6_6_struct_000092_spg6_relaxed.cif,0.007866666,MgCd3Ir2Pb5_gen_output0_spg_6_6_struct_000092_spg6,4.7272727272727275,2.4155145919248038
CrystalFormer-alex20,formula_Mg5In2Pd2Au_gen_output2_spg_127_127_struct_000010_spg127_relaxed.cif,-0.0005934723,-1.0512082867809585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg5In2Pd2Au_gen_output2_spg_127_127_struct_000010_spg127_relaxed.cif,-0.44430146,Mg5In2Pd2Au_gen_output2_spg_127_127_struct_000010_spg127,5.0,1.2649110640673518
CrystalFormer-alex20,formula_Mg5Al3_gen_output8_spg_63_63_struct_000095_spg63_relaxed.cif,0.00066401064,-2.2521448502239646e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg5Al3_gen_output8_spg_63_63_struct_000095_spg63_relaxed.cif,0.020599708,Mg5Al3_gen_output8_spg_63_63_struct_000095_spg63,10.75,0.6614378277661477
CrystalFormer-alex20,formula_Na2Mg2TeO6_gen_output12_spg_12_12_struct_000030_spg12_relaxed.cif,0.99629927,-2.6392223297953145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Mg2TeO6_gen_output12_spg_12_12_struct_000030_spg12_relaxed.cif,-2.286214,Na2Mg2TeO6_gen_output12_spg_12_12_struct_000030_spg12,4.0,1.8586407545691703
CrystalFormer-alex20,formula_Mo2S(NO)2_gen_output1_spg_160_160_struct_000084_spg160_relaxed.cif,-0.0004985407,-18.6952293301426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mo2S(NO)2_gen_output1_spg_160_160_struct_000084_spg160_relaxed.cif,-0.7874254,Mo2S(NO)2_gen_output1_spg_160_160_struct_000084_spg160,3.0,1.6035674514745464
CrystalFormer-alex20,formula_Mg3CuO2_gen_output1_spg_44_44_struct_000092_spg44_relaxed.cif,0.0012965277,-1.8874498196244307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3CuO2_gen_output1_spg_44_44_struct_000092_spg44_relaxed.cif,-1.716347,Mg3CuO2_gen_output1_spg_44_44_struct_000092_spg44,4.666666666666667,1.6996731711975952
CrystalFormer-alex20,formula_Mn3AlIn4_gen_output0_spg_215_215_struct_000049_spg215_relaxed.cif,-0.0017695352,-1.906181157523788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn3AlIn4_gen_output0_spg_215_215_struct_000049_spg215_relaxed.cif,0.16197988,Mn3AlIn4_gen_output0_spg_215_215_struct_000049_spg215,5.0,2.345207879911715
CrystalFormer-alex20,formula_Na2Mg3Cd4_gen_output0_spg_64_64_struct_000055_spg64_relaxed.cif,-0.001063183,-0.9264368927924364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Mg3Cd4_gen_output0_spg_64_64_struct_000055_spg64_relaxed.cif,-0.12875362,Na2Mg3Cd4_gen_output0_spg_64_64_struct_000055_spg64,6.888888888888889,0.3142696805273545
CrystalFormer-alex20,formula_MoPt10WAu_gen_output0_spg_6_6_struct_000047_spg6_relaxed.cif,-0.0005373992,-0.0034582712536014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoPt10WAu_gen_output0_spg_6_6_struct_000047_spg6_relaxed.cif,-0.18215577,MoPt10WAu_gen_output0_spg_6_6_struct_000047_spg6,8.307692307692308,1.8138194034694763
CrystalFormer-alex20,formula_Na(AlIn)3_gen_output0_spg_176_176_struct_000053_spg176_relaxed.cif,-0.0007503368,-1.2207648874744397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(AlIn)3_gen_output0_spg_176_176_struct_000053_spg176_relaxed.cif,0.008495554,Na(AlIn)3_gen_output0_spg_176_176_struct_000053_spg176,7.714285714285714,3.282607226593159
CrystalFormer-alex20,formula_MgO_gen_output0_spg_220_220_struct_000095_spg220_relaxed.cif,1.0000528,-7.206411530174471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgO_gen_output0_spg_220_220_struct_000095_spg220_relaxed.cif,-2.4224055,MgO_gen_output0_spg_220_220_struct_000095_spg220,2.0,0.0
CrystalFormer-alex20,formula_MnOs2_gen_output0_spg_141_141_struct_000005_spg141_relaxed.cif,-0.0024084896,-2.220421159054292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnOs2_gen_output0_spg_141_141_struct_000005_spg141_relaxed.cif,-0.044555977,MnOs2_gen_output0_spg_141_141_struct_000005_spg141,12.0,0.0
CrystalFormer-alex20,formula_MnFeO3_gen_output0_spg_33_33_struct_000016_spg33_relaxed.cif,0.0014498681,-0.2031833935668209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFeO3_gen_output0_spg_33_33_struct_000016_spg33_relaxed.cif,-1.797375,MnFeO3_gen_output0_spg_33_33_struct_000016_spg33,3.6,1.3564659966250536
CrystalFormer-alex20,formula_MnCoO4_gen_output0_spg_109_109_struct_000166_spg109_relaxed.cif,-0.0019319989,-0.9722412473560909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnCoO4_gen_output0_spg_109_109_struct_000166_spg109_relaxed.cif,-1.3843371,MnCoO4_gen_output0_spg_109_109_struct_000166_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Na(ZnCd2)4_gen_output13_spg_139_139_struct_000017_spg139_relaxed.cif,-0.0025718957,5.9330435120493824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(ZnCd2)4_gen_output13_spg_139_139_struct_000017_spg139_relaxed.cif,-0.040318683,Na(ZnCd2)4_gen_output13_spg_139_139_struct_000017_spg139,8.615384615384615,3.4980975387390996
CrystalFormer-alex20,formula_Na(AgI2)2_gen_output0_spg_111_111_struct_000008_spg111_relaxed.cif,0.9961417,-0.2050121678205135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(AgI2)2_gen_output0_spg_111_111_struct_000008_spg111_relaxed.cif,-0.6432345,Na(AgI2)2_gen_output0_spg_111_111_struct_000008_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_MgInN3_gen_output0_spg_161_161_struct_000032_spg161_relaxed.cif,0.9871417,8.364239119203378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgInN3_gen_output0_spg_161_161_struct_000032_spg161_relaxed.cif,0.3325727,MgInN3_gen_output0_spg_161_161_struct_000032_spg161,4.8,0.9797958971132713
CrystalFormer-alex20,formula_MnO2_gen_output0_spg_60_60_struct_000000_spg60_relaxed.cif,-0.0020693392,-4.318741161531108e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnO2_gen_output0_spg_60_60_struct_000000_spg60_relaxed.cif,-1.7507448,MnO2_gen_output0_spg_60_60_struct_000000_spg60,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Na2Li2CaGeF9_gen_output3_spg_5_5_struct_000085_spg5_relaxed.cif,1.0000275,-1.8724288294278533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Li2CaGeF9_gen_output3_spg_5_5_struct_000085_spg5_relaxed.cif,-3.19731,Na2Li2CaGeF9_gen_output3_spg_5_5_struct_000085_spg5,2.4,1.451436070471816
CrystalFormer-alex20,formula_Na2FeS2_gen_output1_spg_72_72_struct_000043_spg72_relaxed.cif,-0.0032639205,-1.6027328911223558e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2FeS2_gen_output1_spg_72_72_struct_000043_spg72_relaxed.cif,-1.0646863,Na2FeS2_gen_output1_spg_72_72_struct_000043_spg72,3.6,1.3564659966250538
CrystalFormer-alex20,formula_Na2PrGaSb2_gen_output0_spg_26_26_struct_000057_spg26_relaxed.cif,0.00015683472,-0.0316293309602568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2PrGaSb2_gen_output0_spg_26_26_struct_000057_spg26_relaxed.cif,-0.68972456,Na2PrGaSb2_gen_output0_spg_26_26_struct_000057_spg26,4.166666666666667,1.4624940645653537
CrystalFormer-alex20,formula_Mg4Cd5Ga4_gen_output0_spg_87_87_struct_000042_spg87_relaxed.cif,-0.00078542903,-1.297563122956149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4Cd5Ga4_gen_output0_spg_87_87_struct_000042_spg87_relaxed.cif,-0.11290391,Mg4Cd5Ga4_gen_output0_spg_87_87_struct_000042_spg87,11.076923076923077,0.8284868934053083
CrystalFormer-alex20,formula_Na2Ca5Ni2_gen_output0_spg_64_64_struct_000043_spg64_relaxed.cif,0.00029051304,-9.643565962329621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Ca5Ni2_gen_output0_spg_64_64_struct_000043_spg64_relaxed.cif,-0.01920338,Na2Ca5Ni2_gen_output0_spg_64_64_struct_000043_spg64,4.222222222222222,3.2241373618993134
CrystalFormer-alex20,formula_Mn2TcO4_gen_output2_spg_141_141_struct_000039_spg141_relaxed.cif,0.0030840226,-0.2050330489754589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2TcO4_gen_output2_spg_141_141_struct_000039_spg141_relaxed.cif,-1.7130134,Mn2TcO4_gen_output2_spg_141_141_struct_000039_spg141,2.2857142857142856,1.4846149779161806
CrystalFormer-alex20,formula_MgCu2F8_gen_output0_spg_97_97_struct_000001_spg97_relaxed.cif,1.0022496,-1.1810636150612372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgCu2F8_gen_output0_spg_97_97_struct_000001_spg97_relaxed.cif,-2.2350364,MgCu2F8_gen_output0_spg_97_97_struct_000001_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_Mg4Ga2Pb_gen_output0_spg_42_42_struct_000053_spg42_relaxed.cif,0.0003457442,-1.95564051900336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4Ga2Pb_gen_output0_spg_42_42_struct_000053_spg42_relaxed.cif,-0.08255982,Mg4Ga2Pb_gen_output0_spg_42_42_struct_000053_spg42,9.142857142857142,0.8329931278350428
CrystalFormer-alex20,formula_MnCu2SiS4_gen_output0_spg_121_121_struct_000007_spg121_relaxed.cif,0.0013378412,-0.0342818423145675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnCu2SiS4_gen_output0_spg_121_121_struct_000007_spg121_relaxed.cif,-0.8121506,MnCu2SiS4_gen_output0_spg_121_121_struct_000007_spg121,3.5,0.5
CrystalFormer-alex20,formula_MnV6W_gen_output0_spg_200_200_struct_000015_spg200_relaxed.cif,-0.0014668033,-1.0470340914209729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnV6W_gen_output0_spg_200_200_struct_000015_spg200_relaxed.cif,-0.09090536,MnV6W_gen_output0_spg_200_200_struct_000015_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_MgVO2_gen_output0_spg_33_33_struct_000048_spg33_relaxed.cif,0.97699666,-1.7271896296200107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgVO2_gen_output0_spg_33_33_struct_000048_spg33_relaxed.cif,-2.3959696,MgVO2_gen_output0_spg_33_33_struct_000048_spg33,5.0,0.0
CrystalFormer-alex20,formula_Mg2Sc5InCo2_gen_output2_spg_127_127_struct_000025_spg127_relaxed.cif,-0.0012676306,-1.6264586160688228e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Sc5InCo2_gen_output2_spg_127_127_struct_000025_spg127_relaxed.cif,-0.2720939,Mg2Sc5InCo2_gen_output2_spg_127_127_struct_000025_spg127,4.6,2.3323807579381204
CrystalFormer-alex20,formula_Na2PaGeS5_gen_output1_spg_36_36_struct_000055_spg36_relaxed.cif,0.99858344,-7.248514546933456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2PaGeS5_gen_output1_spg_36_36_struct_000055_spg36_relaxed.cif,-1.4760203,Na2PaGeS5_gen_output1_spg_36_36_struct_000055_spg36,2.5555555555555554,1.7069212773041353
CrystalFormer-alex20,formula_Mg3Ag10Pb3_gen_output2_spg_189_189_struct_000072_spg189_relaxed.cif,-0.00021826476,-1.2450296349395265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Ag10Pb3_gen_output2_spg_189_189_struct_000072_spg189_relaxed.cif,-0.034090832,Mg3Ag10Pb3_gen_output2_spg_189_189_struct_000072_spg189,6.125,3.0388114452858046
CrystalFormer-alex20,formula_Na(P3Rh)4_gen_output1_spg_204_204_struct_000063_spg204_relaxed.cif,-0.0016874373,-1.5207639681696346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(P3Rh)4_gen_output1_spg_204_204_struct_000063_spg204_relaxed.cif,-0.5568001,Na(P3Rh)4_gen_output1_spg_204_204_struct_000063_spg204,4.9411764705882355,1.9544997324513118
CrystalFormer-alex20,formula_Na(CdBi)2_gen_output3_spg_127_127_struct_000037_spg127_relaxed.cif,-0.0039106645,-0.677622135927753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(CdBi)2_gen_output3_spg_127_127_struct_000037_spg127_relaxed.cif,-0.12602837,Na(CdBi)2_gen_output3_spg_127_127_struct_000037_spg127,6.4,1.4966629547095764
CrystalFormer-alex20,formula_Na(GeAu)2_gen_output0_spg_115_115_struct_000238_spg115_relaxed.cif,-0.0008104928,-0.6621212715011882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(GeAu)2_gen_output0_spg_115_115_struct_000238_spg115_relaxed.cif,-0.17782696,Na(GeAu)2_gen_output0_spg_115_115_struct_000238_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Na(Zn3In)2_gen_output0_spg_150_150_struct_000020_spg150_relaxed.cif,-0.00018605217,-0.2209987681741254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(Zn3In)2_gen_output0_spg_150_150_struct_000020_spg150_relaxed.cif,-0.08137486,Na(Zn3In)2_gen_output0_spg_150_150_struct_000020_spg150,6.0,3.265986323710904
CrystalFormer-alex20,formula_MnAlIn6_gen_output0_spg_200_200_struct_000066_spg200_relaxed.cif,-0.00087704137,-1.1717316035587115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAlIn6_gen_output0_spg_200_200_struct_000066_spg200_relaxed.cif,0.15224335,MnAlIn6_gen_output0_spg_200_200_struct_000066_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_MnAlIn2F6_gen_output58_spg_225_225_struct_000087_spg225_relaxed.cif,1.0026927,-2.101382459087392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAlIn2F6_gen_output58_spg_225_225_struct_000087_spg225_relaxed.cif,-2.790854,MnAlIn2F6_gen_output58_spg_225_225_struct_000087_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_MnOs3_gen_output8_spg_194_194_struct_000009_spg194_relaxed.cif,-0.0026270933,-5.3242974349859065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnOs3_gen_output8_spg_194_194_struct_000009_spg194_relaxed.cif,-0.0363743,MnOs3_gen_output8_spg_194_194_struct_000009_spg194,12.0,0.0
CrystalFormer-alex20,formula_MnRh2W_gen_output2_spg_123_123_struct_000096_spg123_relaxed.cif,-0.0016394407,-7.395831555898356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnRh2W_gen_output2_spg_123_123_struct_000096_spg123_relaxed.cif,-0.21582785,MnRh2W_gen_output2_spg_123_123_struct_000096_spg123,12.0,0.0
CrystalFormer-alex20,formula_Mg6In10Si_gen_output0_spg_162_162_struct_000028_spg162_relaxed.cif,-0.0003086403,-1.5602944407348929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg6In10Si_gen_output0_spg_162_162_struct_000028_spg162_relaxed.cif,-0.048711315,Mg6In10Si_gen_output0_spg_162_162_struct_000028_spg162,5.411764705882353,3.2909648778116156
CrystalFormer-alex20,formula_Na2CaMgO4_gen_output1_spg_5_5_struct_000039_spg5_relaxed.cif,0.99909353,-2.059239086185865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2CaMgO4_gen_output1_spg_5_5_struct_000039_spg5_relaxed.cif,-2.1619074,Na2CaMgO4_gen_output1_spg_5_5_struct_000039_spg5,3.75,1.984313483298443
CrystalFormer-alex20,formula_Na2AcTcF8_gen_output0_spg_10_10_struct_000066_spg10_relaxed.cif,0.007968806,-1.275878658021463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2AcTcF8_gen_output0_spg_10_10_struct_000066_spg10_relaxed.cif,-3.2976081,Na2AcTcF8_gen_output0_spg_10_10_struct_000066_spg10,3.0,2.23606797749979
CrystalFormer-alex20,formula_Na2GaGeTe4_gen_output1_spg_31_31_struct_000018_spg31_relaxed.cif,0.9989028,-0.0558588616125957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2GaGeTe4_gen_output1_spg_31_31_struct_000018_spg31_relaxed.cif,-0.7562258,Na2GaGeTe4_gen_output1_spg_31_31_struct_000018_spg31,3.0,1.0
CrystalFormer-alex20,formula_MnFeO4_gen_output1_spg_5_5_struct_000084_spg5_relaxed.cif,0.99854434,-1.01795401949894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFeO4_gen_output1_spg_5_5_struct_000084_spg5_relaxed.cif,-1.0233383,MnFeO4_gen_output1_spg_5_5_struct_000084_spg5,2.3333333333333335,1.3743685418725535
CrystalFormer-alex20,formula_MgSnTe3_gen_output1_spg_36_36_struct_000085_spg36_relaxed.cif,0.99779654,-0.339138617145422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSnTe3_gen_output1_spg_36_36_struct_000085_spg36_relaxed.cif,-0.60794413,MgSnTe3_gen_output1_spg_36_36_struct_000085_spg36,2.8,0.39999999999999997
CrystalFormer-alex20,formula_Mn3Tc_gen_output0_spg_223_223_struct_000039_spg223_relaxed.cif,-0.0029353797,-9.834042637312856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn3Tc_gen_output0_spg_223_223_struct_000039_spg223_relaxed.cif,-0.026601389,Mn3Tc_gen_output0_spg_223_223_struct_000039_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Mg4Ga4Pb_gen_output0_spg_137_137_struct_000014_spg137_relaxed.cif,-5.4825097e-05,-1.901774830732424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4Ga4Pb_gen_output0_spg_137_137_struct_000014_spg137_relaxed.cif,-0.14081344,Mg4Ga4Pb_gen_output0_spg_137_137_struct_000014_spg137,7.555555555555555,1.8324913891634047
CrystalFormer-alex20,formula_MoH4IrRu_gen_output0_spg_24_24_struct_000009_spg24_relaxed.cif,0.00025720894,-1.7389801713885382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoH4IrRu_gen_output0_spg_24_24_struct_000009_spg24_relaxed.cif,-0.0023205131,MoH4IrRu_gen_output0_spg_24_24_struct_000009_spg24,4.0,0.7559289460184544
CrystalFormer-alex20,formula_Na(MgCd5)2_gen_output0_spg_69_69_struct_000041_spg69_relaxed.cif,-0.0017405115,-0.806742077967951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(MgCd5)2_gen_output0_spg_69_69_struct_000041_spg69_relaxed.cif,-0.085727505,Na(MgCd5)2_gen_output0_spg_69_69_struct_000041_spg69,9.23076923076923,2.292256065500206
CrystalFormer-alex20,formula_Na2Li3CdSb4_gen_output0_spg_115_115_struct_000080_spg115_relaxed.cif,0.0034989156,-1.0901360430905949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Li3CdSb4_gen_output0_spg_115_115_struct_000080_spg115_relaxed.cif,-0.4980389,Na2Li3CdSb4_gen_output0_spg_115_115_struct_000080_spg115,7.6,2.576819745345025
CrystalFormer-alex20,formula_Na2MnN_gen_output2_spg_160_160_struct_000090_spg160_relaxed.cif,-0.0018237121,-2.258637330004366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2MnN_gen_output2_spg_160_160_struct_000090_spg160_relaxed.cif,-0.11383736,Na2MnN_gen_output2_spg_160_160_struct_000090_spg160,2.75,2.0463381929681126
CrystalFormer-alex20,formula_Na2PbWN4_gen_output0_spg_121_121_struct_000187_spg121_relaxed.cif,0.994009,-0.0608589316549096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2PbWN4_gen_output0_spg_121_121_struct_000187_spg121_relaxed.cif,-0.41029665,Na2PbWN4_gen_output0_spg_121_121_struct_000187_spg121,2.5,1.5
CrystalFormer-alex20,formula_MgZn2In7_gen_output3_spg_127_127_struct_000053_spg127_relaxed.cif,-0.0019168332,-1.1181953569538507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn2In7_gen_output3_spg_127_127_struct_000053_spg127_relaxed.cif,-0.03707695,MgZn2In7_gen_output3_spg_127_127_struct_000053_spg127,6.0,2.0976176963403033
CrystalFormer-alex20,formula_MgIrPb_gen_output0_spg_5_5_struct_000058_spg5_relaxed.cif,0.0013473593,-0.0206800863055292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgIrPb_gen_output0_spg_5_5_struct_000058_spg5_relaxed.cif,-0.16052689,MgIrPb_gen_output0_spg_5_5_struct_000058_spg5,6.0,2.8284271247461903
CrystalFormer-alex20,formula_Na2MgZn2Pd5_gen_output0_spg_127_127_struct_000125_spg127_relaxed.cif,-0.0016477033,-0.2740212323916697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2MgZn2Pd5_gen_output0_spg_127_127_struct_000125_spg127_relaxed.cif,-0.45358616,Na2MgZn2Pd5_gen_output0_spg_127_127_struct_000125_spg127,4.8,1.7204650534085253
CrystalFormer-alex20,formula_MnCl2_gen_output0_spg_58_58_struct_000072_spg58_relaxed.cif,1.0008167,-0.1081036759285032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnCl2_gen_output0_spg_58_58_struct_000072_spg58_relaxed.cif,-1.5126531,MnCl2_gen_output0_spg_58_58_struct_000072_spg58,4.0,1.4142135623730951
CrystalFormer-alex20,formula_MgSc3AlH4_gen_output0_spg_9_9_struct_000092_spg9_relaxed.cif,-0.0012221821,-3.416391549655202e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSc3AlH4_gen_output0_spg_9_9_struct_000092_spg9_relaxed.cif,-0.57943314,MgSc3AlH4_gen_output0_spg_9_9_struct_000092_spg9,2.888888888888889,1.3698697784375504
CrystalFormer-alex20,formula_Mg2Ga3_gen_output0_spg_213_213_struct_000002_spg213_relaxed.cif,-0.0010441281,6.918007619044453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Ga3_gen_output0_spg_213_213_struct_000002_spg213_relaxed.cif,-0.16523607,Mg2Ga3_gen_output0_spg_213_213_struct_000002_spg213,8.4,2.9393876913398134
CrystalFormer-alex20,formula_MnFeN3_gen_output9_spg_62_62_struct_000092_spg62_relaxed.cif,-0.00012712926,-4.95902708400067e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFeN3_gen_output9_spg_62_62_struct_000092_spg62_relaxed.cif,-0.14157125,MnFeN3_gen_output9_spg_62_62_struct_000092_spg62,2.6,1.624807680927192
CrystalFormer-alex20,formula_Mg3Mn2Hg3_gen_output0_spg_155_155_struct_000185_spg155_relaxed.cif,-0.0019340254,-1.322007769247371e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Mn2Hg3_gen_output0_spg_155_155_struct_000185_spg155_relaxed.cif,0.007793024,Mg3Mn2Hg3_gen_output0_spg_155_155_struct_000185_spg155,5.25,3.992179855667828
CrystalFormer-alex20,formula_MgZn4InGa2_gen_output7_spg_15_15_struct_000071_spg15_relaxed.cif,-0.0003299415,-0.4433497452153469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn4InGa2_gen_output7_spg_15_15_struct_000071_spg15_relaxed.cif,-0.07598745,MgZn4InGa2_gen_output7_spg_15_15_struct_000071_spg15,5.75,2.48746859276655
CrystalFormer-alex20,formula_MgSc_gen_output0_spg_19_19_struct_000140_spg19_relaxed.cif,-0.0004762709,-2.0226203417264345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSc_gen_output0_spg_19_19_struct_000140_spg19_relaxed.cif,0.018202454,MgSc_gen_output0_spg_19_19_struct_000140_spg19,8.0,0.0
CrystalFormer-alex20,formula_Mn3Al_gen_output0_spg_223_223_struct_000027_spg223_relaxed.cif,-0.0011862554,-1.72027926136012e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn3Al_gen_output0_spg_223_223_struct_000027_spg223_relaxed.cif,-0.14170617,Mn3Al_gen_output0_spg_223_223_struct_000027_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_MnCoIr2_gen_output0_spg_47_47_struct_000043_spg47_relaxed.cif,-0.0023212135,-0.4529590231265636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnCoIr2_gen_output0_spg_47_47_struct_000043_spg47_relaxed.cif,-0.1786004,MnCoIr2_gen_output0_spg_47_47_struct_000043_spg47,12.0,0.0
CrystalFormer-alex20,formula_Mg17ScHg_gen_output2_spg_160_160_struct_000029_spg160_relaxed.cif,-0.0008001402,-1.16073202972329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg17ScHg_gen_output2_spg_160_160_struct_000029_spg160_relaxed.cif,-0.017808974,Mg17ScHg_gen_output2_spg_160_160_struct_000029_spg160,5.7894736842105265,2.9304022962263274
CrystalFormer-alex20,formula_Na2CaMg_gen_output0_spg_35_35_struct_000004_spg35_relaxed.cif,-0.0019987784,-1.4079923397418497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2CaMg_gen_output0_spg_35_35_struct_000004_spg35_relaxed.cif,0.014296696,Na2CaMg_gen_output0_spg_35_35_struct_000004_spg35,9.0,1.7320508075688772
CrystalFormer-alex20,formula_MoIrO4_gen_output0_spg_109_109_struct_000007_spg109_relaxed.cif,-0.0013940409,1.9750724870708322e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoIrO4_gen_output0_spg_109_109_struct_000007_spg109_relaxed.cif,-1.6763,MoIrO4_gen_output0_spg_109_109_struct_000007_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Na2PbAuBr6_gen_output0_spg_1_1_struct_000259_spg1_relaxed.cif,0.99999523,-0.3328191883230652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2PbAuBr6_gen_output0_spg_1_1_struct_000259_spg1_relaxed.cif,-1.3912776,Na2PbAuBr6_gen_output0_spg_1_1_struct_000259_spg1,2.7,1.6155494421403511
CrystalFormer-alex20,formula_Na(Cd2Pt)4_gen_output6_spg_139_139_struct_000023_spg139_relaxed.cif,-0.0019204952,4.2644671461466825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(Cd2Pt)4_gen_output6_spg_139_139_struct_000023_spg139_relaxed.cif,-0.3339975,Na(Cd2Pt)4_gen_output6_spg_139_139_struct_000023_spg139,8.615384615384615,1.5461347109416754
CrystalFormer-alex20,formula_Mn3FeSe4_gen_output0_spg_215_215_struct_000001_spg215_relaxed.cif,0.0009143874,-2.988529824616756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn3FeSe4_gen_output0_spg_215_215_struct_000001_spg215_relaxed.cif,-0.46124026,Mn3FeSe4_gen_output0_spg_215_215_struct_000001_spg215,4.0,0.0
CrystalFormer-alex20,formula_MgCd2PH4PdPt_gen_output1_spg_7_7_struct_000049_spg7_relaxed.cif,-0.0010407567,-0.0122074207984197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgCd2PH4PdPt_gen_output1_spg_7_7_struct_000049_spg7_relaxed.cif,-0.3194964,MgCd2PH4PdPt_gen_output1_spg_7_7_struct_000049_spg7,1.3,0.45825756949558394
CrystalFormer-alex20,formula_MnH_gen_output0_spg_46_46_struct_000016_spg46_relaxed.cif,-0.0009126887,-2.888557568912096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnH_gen_output0_spg_46_46_struct_000016_spg46_relaxed.cif,0.15583163,MnH_gen_output0_spg_46_46_struct_000016_spg46,3.0,0.0
CrystalFormer-alex20,formula_Na2(Mg2Cd)3_gen_output0_spg_189_189_struct_000146_spg189_relaxed.cif,-0.00022438169,-1.1849864301657156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2(Mg2Cd)3_gen_output0_spg_189_189_struct_000146_spg189_relaxed.cif,-0.074467026,Na2(Mg2Cd)3_gen_output0_spg_189_189_struct_000146_spg189,7.090909090909091,1.443137078762504
CrystalFormer-alex20,formula_MnFe2WO6_gen_output0_spg_3_3_struct_000021_spg3_relaxed.cif,0.99973035,-0.5667468403711972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFe2WO6_gen_output0_spg_3_3_struct_000021_spg3_relaxed.cif,-1.6904714,MnFe2WO6_gen_output0_spg_3_3_struct_000021_spg3,2.2,1.077032961426901
CrystalFormer-alex20,formula_Mg2CoCu2_gen_output1_spg_6_6_struct_000060_spg6_relaxed.cif,-0.00024161115,-2.0991209420348613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2CoCu2_gen_output1_spg_6_6_struct_000060_spg6_relaxed.cif,-0.048846573,Mg2CoCu2_gen_output1_spg_6_6_struct_000060_spg6,7.6,0.7999999999999999
CrystalFormer-alex20,formula_Mn(MoH2)3_gen_output0_spg_182_182_struct_000066_spg182_relaxed.cif,0.0013053678,-3.0140959234079405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn(MoH2)3_gen_output0_spg_182_182_struct_000066_spg182_relaxed.cif,-0.05921918,Mn(MoH2)3_gen_output0_spg_182_182_struct_000066_spg182,2.4,1.8000000000000003
CrystalFormer-alex20,formula_Na(TiS2)2_gen_output0_spg_43_43_struct_000060_spg43_relaxed.cif,0.9978,-3.57615925592066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(TiS2)2_gen_output0_spg_43_43_struct_000060_spg43_relaxed.cif,-1.6164058,Na(TiS2)2_gen_output0_spg_43_43_struct_000060_spg43,3.7142857142857144,1.4846149779161804
CrystalFormer-alex20,formula_Mn2BeCoB2_gen_output0_spg_9_9_struct_000064_spg9_relaxed.cif,-0.0007006861,-3.110474711780513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2BeCoB2_gen_output0_spg_9_9_struct_000064_spg9_relaxed.cif,-0.39671946,Mn2BeCoB2_gen_output0_spg_9_9_struct_000064_spg9,3.0,1.2909944487358056
CrystalFormer-alex20,formula_Na(CdHg)2_gen_output0_spg_6_6_struct_000055_spg6_relaxed.cif,-0.0017982125,-0.256787836457348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(CdHg)2_gen_output0_spg_6_6_struct_000055_spg6_relaxed.cif,-0.12183964,Na(CdHg)2_gen_output0_spg_6_6_struct_000055_spg6,9.2,1.5999999999999999
CrystalFormer-alex20,formula_MnFeO2_gen_output0_spg_19_19_struct_000078_spg19_relaxed.cif,0.0017829873,-4.453441780501018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFeO2_gen_output0_spg_19_19_struct_000078_spg19_relaxed.cif,-1.7909606,MnFeO2_gen_output0_spg_19_19_struct_000078_spg19,6.0,0.0
CrystalFormer-alex20,formula_Mn2P2PtAu_gen_output1_spg_72_72_struct_000049_spg72_relaxed.cif,-0.0009399578,-1.9316754778475205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2P2PtAu_gen_output1_spg_72_72_struct_000049_spg72_relaxed.cif,-0.3105945,Mn2P2PtAu_gen_output1_spg_72_72_struct_000049_spg72,4.333333333333333,2.1343747458109497
CrystalFormer-alex20,formula_MnMoO6_gen_output0_spg_18_18_struct_000009_spg18_relaxed.cif,0.9972024,-0.8930645284104652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnMoO6_gen_output0_spg_18_18_struct_000009_spg18_relaxed.cif,-1.1914692,MnMoO6_gen_output0_spg_18_18_struct_000009_spg18,2.0,1.8027756377319946
CrystalFormer-alex20,formula_MnAlIn3_gen_output0_spg_161_161_struct_000121_spg161_relaxed.cif,-0.0011720285,-0.2372991118021728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAlIn3_gen_output0_spg_161_161_struct_000121_spg161_relaxed.cif,0.18996182,MnAlIn3_gen_output0_spg_161_161_struct_000121_spg161,3.2,2.4000000000000004
CrystalFormer-alex20,formula_MgAl2ZnGa_gen_output0_spg_6_6_struct_000069_spg6_relaxed.cif,0.00039450452,-0.194421615748872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAl2ZnGa_gen_output0_spg_6_6_struct_000069_spg6_relaxed.cif,-0.067771696,MgAl2ZnGa_gen_output0_spg_6_6_struct_000069_spg6,6.4,2.33238075793812
CrystalFormer-alex20,formula_Mn(BeRh)2_gen_output3_spg_127_127_struct_000014_spg127_relaxed.cif,-0.0019419976,-2.45751552692979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn(BeRh)2_gen_output3_spg_127_127_struct_000014_spg127_relaxed.cif,-0.5183429,Mn(BeRh)2_gen_output3_spg_127_127_struct_000014_spg127,7.6,2.244994432064365
CrystalFormer-alex20,formula_Na2Li2IO_gen_output1_spg_164_164_struct_000086_spg164_relaxed.cif,0.64304054,-0.6756397767621033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Li2IO_gen_output1_spg_164_164_struct_000086_spg164_relaxed.cif,-1.2236369,Na2Li2IO_gen_output1_spg_164_164_struct_000086_spg164,4.0,1.4142135623730951
CrystalFormer-alex20,formula_MnTcW6_gen_output0_spg_200_200_struct_000033_spg200_relaxed.cif,0.0014806986,-1.173846767497425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnTcW6_gen_output0_spg_200_200_struct_000033_spg200_relaxed.cif,-0.0058119297,MnTcW6_gen_output0_spg_200_200_struct_000033_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Mg2Br3_gen_output0_spg_220_220_struct_000088_spg220_relaxed.cif,0.99876666,-0.3880190310232491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Br3_gen_output0_spg_220_220_struct_000088_spg220_relaxed.cif,-1.928785,Mg2Br3_gen_output0_spg_220_220_struct_000088_spg220,2.4,0.4898979485566356
CrystalFormer-alex20,formula_Mg2PtRh_gen_output0_spg_119_119_struct_000276_spg119_relaxed.cif,-6.6746026e-05,8.357974261944201e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2PtRh_gen_output0_spg_119_119_struct_000276_spg119_relaxed.cif,-0.70536387,Mg2PtRh_gen_output0_spg_119_119_struct_000276_spg119,8.0,0.0
CrystalFormer-alex20,formula_Mg4Sc5Fe4_gen_output0_spg_87_87_struct_000064_spg87_relaxed.cif,-0.00067687035,-0.2768869727369289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4Sc5Fe4_gen_output0_spg_87_87_struct_000064_spg87_relaxed.cif,0.009675086,Mg4Sc5Fe4_gen_output0_spg_87_87_struct_000064_spg87,4.3076923076923075,1.9761896274869426
CrystalFormer-alex20,formula_Mn2FeF6_gen_output0_spg_162_162_struct_000074_spg162_relaxed.cif,0.9999256,-1.1278815868012617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2FeF6_gen_output0_spg_162_162_struct_000074_spg162_relaxed.cif,-2.820538,Mn2FeF6_gen_output0_spg_162_162_struct_000074_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Mg2GaSn_gen_output1_spg_70_70_struct_000022_spg70_relaxed.cif,0.0010338426,-1.8773436527353224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2GaSn_gen_output1_spg_70_70_struct_000022_spg70_relaxed.cif,-0.1415087,Mg2GaSn_gen_output1_spg_70_70_struct_000022_spg70,3.75,1.7853571071357126
CrystalFormer-alex20,formula_Na(InPt)4_gen_output0_spg_137_137_struct_000020_spg137_relaxed.cif,-0.0020328313,-1.0910962396174644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(InPt)4_gen_output0_spg_137_137_struct_000020_spg137_relaxed.cif,-0.41459578,Na(InPt)4_gen_output0_spg_137_137_struct_000020_spg137,5.777777777777778,0.9162456945817024
CrystalFormer-alex20,formula_Mg2(ZnIn)3_gen_output0_spg_189_189_struct_000079_spg189_relaxed.cif,-0.0018668994,-0.878082994120811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2(ZnIn)3_gen_output0_spg_189_189_struct_000079_spg189_relaxed.cif,-0.043618068,Mg2(ZnIn)3_gen_output0_spg_189_189_struct_000079_spg189,9.5,1.224744871391589
CrystalFormer-alex20,formula_Na2Cd2Hg3_gen_output0_spg_43_43_struct_000030_spg43_relaxed.cif,-0.0026274398,-1.417412681820344e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Cd2Hg3_gen_output0_spg_43_43_struct_000030_spg43_relaxed.cif,-0.16961935,Na2Cd2Hg3_gen_output0_spg_43_43_struct_000030_spg43,6.857142857142857,0.9897433186107869
CrystalFormer-alex20,formula_Mg3PtRh_gen_output1_spg_59_59_struct_000029_spg59_relaxed.cif,-0.00022025406,-2.025677643065837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3PtRh_gen_output1_spg_59_59_struct_000029_spg59_relaxed.cif,-0.57404566,Mg3PtRh_gen_output1_spg_59_59_struct_000029_spg59,6.4,1.7435595774162693
CrystalFormer-alex20,formula_MgAlZnGa_gen_output0_spg_47_47_struct_000065_spg47_relaxed.cif,0.00039754435,-8.210923188510488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAlZnGa_gen_output0_spg_47_47_struct_000065_spg47_relaxed.cif,-0.0840892,MgAlZnGa_gen_output0_spg_47_47_struct_000065_spg47,12.0,0.0
CrystalFormer-alex20,formula_MnV2ZnO6_gen_output0_spg_1_1_struct_000214_spg1_relaxed.cif,0.9989176,-0.4092430211609473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnV2ZnO6_gen_output0_spg_1_1_struct_000214_spg1_relaxed.cif,-2.201835,MnV2ZnO6_gen_output0_spg_1_1_struct_000214_spg1,3.2,1.5362291495737217
CrystalFormer-alex20,formula_MgZn2InSe4_gen_output0_spg_42_42_struct_000001_spg42_relaxed.cif,0.9995806,-0.4666866227621768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn2InSe4_gen_output0_spg_42_42_struct_000001_spg42_relaxed.cif,-0.6652731,MgZn2InSe4_gen_output0_spg_42_42_struct_000001_spg42,3.5,0.5
CrystalFormer-alex20,formula_MoW4_gen_output0_spg_3_3_struct_000010_spg3_relaxed.cif,-0.00081011653,-3.041100877114859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoW4_gen_output0_spg_3_3_struct_000010_spg3_relaxed.cif,0.024665982,MoW4_gen_output0_spg_3_3_struct_000010_spg3,6.8,0.39999999999999997
CrystalFormer-alex20,formula_Mn3Be8Tc_gen_output0_spg_156_156_struct_000007_spg156_relaxed.cif,-0.0020418651,-2.972827025132955e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn3Be8Tc_gen_output0_spg_156_156_struct_000007_spg156_relaxed.cif,-0.3035273,Mn3Be8Tc_gen_output0_spg_156_156_struct_000007_spg156,9.333333333333334,4.714045207910317
CrystalFormer-alex20,formula_Na(DyEr3)2_gen_output1_spg_136_136_struct_000001_spg136_relaxed.cif,-0.0009154491,-1.2149764517545594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(DyEr3)2_gen_output1_spg_136_136_struct_000001_spg136_relaxed.cif,0.062017813,Na(DyEr3)2_gen_output1_spg_136_136_struct_000001_spg136,12.0,0.0
CrystalFormer-alex20,formula_MnBe_gen_output0_spg_70_70_struct_000065_spg70_relaxed.cif,-0.0029941015,-7.451832198458811e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnBe_gen_output0_spg_70_70_struct_000065_spg70_relaxed.cif,-0.23355335,MnBe_gen_output0_spg_70_70_struct_000065_spg70,8.0,0.0
CrystalFormer-alex20,formula_MgBeCoO4_gen_output1_spg_82_82_struct_000084_spg82_relaxed.cif,0.9997822,-0.1951388491707175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgBeCoO4_gen_output1_spg_82_82_struct_000084_spg82_relaxed.cif,-2.1265543,MgBeCoO4_gen_output1_spg_82_82_struct_000084_spg82,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Na2PaZnS5_gen_output0_spg_36_36_struct_000048_spg36_relaxed.cif,0.99948394,-4.446478151219788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2PaZnS5_gen_output0_spg_36_36_struct_000048_spg36_relaxed.cif,-1.471759,Na2PaZnS5_gen_output0_spg_36_36_struct_000048_spg36,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_MgSc2In_gen_output0_spg_6_6_struct_000013_spg6_relaxed.cif,-0.0015137084,-1.558155573091923e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSc2In_gen_output0_spg_6_6_struct_000013_spg6_relaxed.cif,-0.24686573,MgSc2In_gen_output0_spg_6_6_struct_000013_spg6,8.0,0.0
CrystalFormer-alex20,formula_MnFe2Tc_gen_output1_spg_44_44_struct_000085_spg44_relaxed.cif,-0.0013421103,-0.0714465000459046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFe2Tc_gen_output1_spg_44_44_struct_000085_spg44_relaxed.cif,0.0154360235,MnFe2Tc_gen_output1_spg_44_44_struct_000085_spg44,12.0,0.0
CrystalFormer-alex20,formula_MgH2_gen_output0_spg_83_83_struct_000012_spg83_relaxed.cif,1.0008337,-2.0742615211345297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgH2_gen_output0_spg_83_83_struct_000012_spg83_relaxed.cif,-0.19581059,MgH2_gen_output0_spg_83_83_struct_000012_spg83,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Na(HoPt)2_gen_output0_spg_127_127_struct_000071_spg127_relaxed.cif,-0.0020528361,-0.2536459863492179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(HoPt)2_gen_output0_spg_127_127_struct_000071_spg127_relaxed.cif,-0.9529823,Na(HoPt)2_gen_output0_spg_127_127_struct_000071_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_Na2NdCuCl8_gen_output3_spg_2_2_struct_000015_spg2_relaxed.cif,1.0002954,-0.2399532991792479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2NdCuCl8_gen_output3_spg_2_2_struct_000015_spg2_relaxed.cif,-1.9189461,Na2NdCuCl8_gen_output3_spg_2_2_struct_000015_spg2,2.6666666666666665,1.5456030825826172
CrystalFormer-alex20,formula_Mg2(ScHg)3_gen_output0_spg_71_71_struct_000045_spg71_relaxed.cif,-0.0021099187,-6.914159714687353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2(ScHg)3_gen_output0_spg_71_71_struct_000045_spg71_relaxed.cif,-0.3260554,Mg2(ScHg)3_gen_output0_spg_71_71_struct_000045_spg71,9.0,1.4142135623730951
CrystalFormer-alex20,formula_MnAl(InSn)2_gen_output0_spg_84_84_struct_000008_spg84_relaxed.cif,-0.00012163073,-1.494579069418881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAl(InSn)2_gen_output0_spg_84_84_struct_000008_spg84_relaxed.cif,0.037959233,MnAl(InSn)2_gen_output0_spg_84_84_struct_000008_spg84,6.333333333333333,1.6996731711975952
CrystalFormer-alex20,formula_Na2PaZnSe5_gen_output2_spg_36_36_struct_000018_spg36_relaxed.cif,0.99697375,-1.9135768354529343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2PaZnSe5_gen_output2_spg_36_36_struct_000018_spg36_relaxed.cif,-1.3338596,Na2PaZnSe5_gen_output2_spg_36_36_struct_000018_spg36,3.3333333333333335,2.0548046676563256
CrystalFormer-alex20,formula_Na2CeNiBr2(Cl2O)2_gen_output1_spg_6_6_struct_000099_spg6_relaxed.cif,0.9984714,-0.409869213254643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2CeNiBr2(Cl2O)2_gen_output1_spg_6_6_struct_000099_spg6_relaxed.cif,-1.8371245,Na2CeNiBr2(Cl2O)2_gen_output1_spg_6_6_struct_000099_spg6,2.1666666666666665,1.1426091000668408
CrystalFormer-alex20,formula_Mg3Ga(SnGe)2_gen_output0_spg_113_113_struct_000030_spg113_relaxed.cif,-0.00085705146,-0.8696981687060527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Ga(SnGe)2_gen_output0_spg_113_113_struct_000030_spg113_relaxed.cif,-0.08168798,Mg3Ga(SnGe)2_gen_output0_spg_113_113_struct_000030_spg113,10.5,1.9364916731037085
CrystalFormer-alex20,formula_Na2Li3Pb4_gen_output0_spg_64_64_struct_000066_spg64_relaxed.cif,0.00070202723,-0.8119267314187042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Li3Pb4_gen_output0_spg_64_64_struct_000066_spg64_relaxed.cif,-0.26852953,Na2Li3Pb4_gen_output0_spg_64_64_struct_000066_spg64,6.888888888888889,2.3306863292670035
CrystalFormer-alex20,formula_MgGeO4_gen_output0_spg_109_109_struct_000181_spg109_relaxed.cif,0.99946177,-0.7010708143215967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgGeO4_gen_output0_spg_109_109_struct_000181_spg109_relaxed.cif,-2.0117655,MgGeO4_gen_output0_spg_109_109_struct_000181_spg109,3.6666666666666665,1.699673171197595
CrystalFormer-alex20,formula_MgBe2_gen_output0_spg_227_227_struct_000086_spg227_relaxed.cif,-0.0025686137,-2.493358706295796e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgBe2_gen_output0_spg_227_227_struct_000086_spg227_relaxed.cif,0.13501313,MgBe2_gen_output0_spg_227_227_struct_000086_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_MgAlCu4_gen_output4_spg_216_216_struct_000016_spg216_relaxed.cif,0.0003805831,1.2958649397838226e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAlCu4_gen_output4_spg_216_216_struct_000016_spg216_relaxed.cif,-0.10076303,MgAlCu4_gen_output4_spg_216_216_struct_000016_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_MnAl(InTe)2_gen_output0_spg_132_132_struct_000006_spg132_relaxed.cif,0.0007150918,-15.309983730413482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAl(InTe)2_gen_output0_spg_132_132_struct_000006_spg132_relaxed.cif,-0.25169775,MnAl(InTe)2_gen_output0_spg_132_132_struct_000006_spg132,3.3333333333333335,2.134374745810949
CrystalFormer-alex20,formula_MgAl3Ga8_gen_output2_spg_156_156_struct_000026_spg156_relaxed.cif,8.517131e-05,-2.1203961080457976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAl3Ga8_gen_output2_spg_156_156_struct_000026_spg156_relaxed.cif,0.124233305,MgAl3Ga8_gen_output2_spg_156_156_struct_000026_spg156,7.333333333333333,3.1710495984067415
CrystalFormer-alex20,formula_Mg2Sc_gen_output0_spg_25_25_struct_000042_spg25_relaxed.cif,0.00018067658,-1.7301997411874288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Sc_gen_output0_spg_25_25_struct_000042_spg25_relaxed.cif,0.026379302,Mg2Sc_gen_output0_spg_25_25_struct_000042_spg25,8.0,4.242640687119285
CrystalFormer-alex20,formula_Mg3PdC_gen_output10_spg_221_221_struct_000094_spg221_relaxed.cif,0.0015723854,-1.903185038525071e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3PdC_gen_output10_spg_221_221_struct_000094_spg221_relaxed.cif,-0.008139059,Mg3PdC_gen_output10_spg_221_221_struct_000094_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_MgIn3_gen_output10_spg_194_194_struct_000017_spg194_relaxed.cif,-0.0010454431,-1.1341139996400384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgIn3_gen_output10_spg_194_194_struct_000017_spg194_relaxed.cif,-0.008413732,MgIn3_gen_output10_spg_194_194_struct_000017_spg194,12.0,0.0
CrystalFormer-alex20,formula_MgZn2In_gen_output57_spg_225_225_struct_000052_spg225_relaxed.cif,-0.0014747828,-1.6633237501100422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn2In_gen_output57_spg_225_225_struct_000052_spg225_relaxed.cif,-0.019810155,MgZn2In_gen_output57_spg_225_225_struct_000052_spg225,8.0,0.0
CrystalFormer-alex20,formula_MnAs2_gen_output0_spg_180_180_struct_000007_spg180_relaxed.cif,-0.0015827008,-0.4957999057097981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAs2_gen_output0_spg_180_180_struct_000007_spg180_relaxed.cif,0.108343035,MnAs2_gen_output0_spg_180_180_struct_000007_spg180,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_MgGaPd14_gen_output2_spg_38_38_struct_000010_spg38_relaxed.cif,-0.0010052845,-1.1123206361320289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgGaPd14_gen_output2_spg_38_38_struct_000010_spg38_relaxed.cif,-0.29072183,MgGaPd14_gen_output2_spg_38_38_struct_000010_spg38,12.0,0.0
CrystalFormer-alex20,formula_Mg2H4PdC_gen_output0_spg_107_107_struct_000090_spg107_relaxed.cif,1.0008479,-2.068669726929018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2H4PdC_gen_output0_spg_107_107_struct_000090_spg107_relaxed.cif,-0.08103371,Mg2H4PdC_gen_output0_spg_107_107_struct_000090_spg107,3.125,2.2043990110685496
CrystalFormer-alex20,formula_MgAlZn_gen_output7_spg_194_194_struct_000066_spg194_relaxed.cif,-0.0009040907,-0.5655722932785433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAlZn_gen_output7_spg_194_194_struct_000066_spg194_relaxed.cif,-0.09271579,MgAlZn_gen_output7_spg_194_194_struct_000066_spg194,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Na(NdHg2)3_gen_output0_spg_11_11_struct_000207_spg11_relaxed.cif,-0.0023215078,-5.33709790765056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(NdHg2)3_gen_output0_spg_11_11_struct_000207_spg11_relaxed.cif,-0.4270519,Na(NdHg2)3_gen_output0_spg_11_11_struct_000207_spg11,8.0,0.7745966692414834
CrystalFormer-alex20,formula_MnAl_gen_output2_spg_141_141_struct_000023_spg141_relaxed.cif,-0.00086693093,-5.788098422003316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAl_gen_output2_spg_141_141_struct_000023_spg141_relaxed.cif,-0.198057,MnAl_gen_output2_spg_141_141_struct_000023_spg141,12.0,0.0
CrystalFormer-alex20,formula_Na2LiNpF6_gen_output4_spg_14_14_struct_000022_spg14_relaxed.cif,0.999773,-1.177692842837321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2LiNpF6_gen_output4_spg_14_14_struct_000022_spg14_relaxed.cif,-3.412371,Na2LiNpF6_gen_output4_spg_14_14_struct_000022_spg14,3.2,2.08806130178211
CrystalFormer-alex20,formula_MnCo5Ni_gen_output0_spg_3_3_struct_000037_spg3_relaxed.cif,-0.001550205,-2.6616154235407303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnCo5Ni_gen_output0_spg_3_3_struct_000037_spg3_relaxed.cif,0.2529817,MnCo5Ni_gen_output0_spg_3_3_struct_000037_spg3,7.142857142857143,2.641891715558133
CrystalFormer-alex20,formula_MgZnO3_gen_output0_spg_161_161_struct_000000_spg161_relaxed.cif,0.9930365,-3.665763604622789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnO3_gen_output0_spg_161_161_struct_000000_spg161_relaxed.cif,-1.7118791,MgZnO3_gen_output0_spg_161_161_struct_000000_spg161,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Mn2AlTe4_gen_output2_spg_227_227_struct_000010_spg227_relaxed.cif,0.0005700104,-2.3623702824886174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2AlTe4_gen_output2_spg_227_227_struct_000010_spg227_relaxed.cif,-0.16380572,Mn2AlTe4_gen_output2_spg_227_227_struct_000010_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_Mg9In2_gen_output2_spg_10_10_struct_000013_spg10_relaxed.cif,-3.747642e-05,-1.743794090737649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg9In2_gen_output2_spg_10_10_struct_000013_spg10_relaxed.cif,-0.054819763,Mg9In2_gen_output2_spg_10_10_struct_000013_spg10,9.818181818181818,1.6414063713879807
CrystalFormer-alex20,formula_Mg5Sc3_gen_output0_spg_193_193_struct_000188_spg193_relaxed.cif,-0.0009201057,-1.969195624666136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg5Sc3_gen_output0_spg_193_193_struct_000188_spg193_relaxed.cif,0.048732117,Mg5Sc3_gen_output0_spg_193_193_struct_000188_spg193,8.75,1.7853571071357126
CrystalFormer-alex20,formula_MgAl2Te3_gen_output0_spg_167_167_struct_000160_spg167_relaxed.cif,0.00046715885,1.420197578668204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAl2Te3_gen_output0_spg_167_167_struct_000160_spg167_relaxed.cif,-0.48566425,MgAl2Te3_gen_output0_spg_167_167_struct_000160_spg167,6.0,0.0
CrystalFormer-alex20,formula_Mn3Fe_gen_output0_spg_223_223_struct_000030_spg223_relaxed.cif,-0.0028225332,1.808677163046361e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn3Fe_gen_output0_spg_223_223_struct_000030_spg223_relaxed.cif,-0.012603506,Mn3Fe_gen_output0_spg_223_223_struct_000030_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_MgZnH2Rh_gen_output0_spg_40_40_struct_000020_spg40_relaxed.cif,0.00086769834,-9.658019322229988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnH2Rh_gen_output0_spg_40_40_struct_000020_spg40_relaxed.cif,-0.40695924,MgZnH2Rh_gen_output0_spg_40_40_struct_000020_spg40,2.2,1.1661903789690602
CrystalFormer-alex20,formula_Na(ZnIn)4_gen_output0_spg_86_86_struct_000010_spg86_relaxed.cif,-0.0016626492,-1.5615322696504212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(ZnIn)4_gen_output0_spg_86_86_struct_000010_spg86_relaxed.cif,-0.082521856,Na(ZnIn)4_gen_output0_spg_86_86_struct_000010_spg86,3.5555555555555554,2.454524670486058
CrystalFormer-alex20,formula_Mg7Sc2_gen_output4_spg_191_191_struct_000032_spg191_relaxed.cif,-0.00024922192,-0.1201034414290728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg7Sc2_gen_output4_spg_191_191_struct_000032_spg191_relaxed.cif,0.011999592,Mg7Sc2_gen_output4_spg_191_191_struct_000032_spg191,8.0,4.242640687119285
CrystalFormer-alex20,formula_MnAlInO4_gen_output3_spg_74_74_struct_000027_spg74_relaxed.cif,0.99924815,-3.14334100703265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAlInO4_gen_output3_spg_74_74_struct_000027_spg74_relaxed.cif,-2.5025976,MnAlInO4_gen_output3_spg_74_74_struct_000027_spg74,3.7142857142857144,1.577908716741037
CrystalFormer-alex20,formula_MoW_gen_output0_spg_47_47_struct_000028_spg47_relaxed.cif,-0.00097224116,-9.883805914908905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoW_gen_output0_spg_47_47_struct_000028_spg47_relaxed.cif,-0.04649368,MoW_gen_output0_spg_47_47_struct_000028_spg47,8.0,0.0
CrystalFormer-alex20,formula_MgCu7_gen_output0_spg_51_51_struct_000036_spg51_relaxed.cif,-0.000634931,-1.3647535917753428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgCu7_gen_output0_spg_51_51_struct_000036_spg51_relaxed.cif,-0.05173047,MgCu7_gen_output0_spg_51_51_struct_000036_spg51,12.0,0.0
CrystalFormer-alex20,formula_Na2MnN2_gen_output1_spg_44_44_struct_000095_spg44_relaxed.cif,-0.0013539605,-2.403244842116504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2MnN2_gen_output1_spg_44_44_struct_000095_spg44_relaxed.cif,-0.06788438,Na2MnN2_gen_output1_spg_44_44_struct_000095_spg44,2.0,1.0954451150103321
CrystalFormer-alex20,formula_Mg2GaSn8Pb_gen_output0_spg_132_132_struct_000029_spg132_relaxed.cif,-0.0011387989,-1.6172416300247825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2GaSn8Pb_gen_output0_spg_132_132_struct_000029_spg132_relaxed.cif,0.034850925,Mg2GaSn8Pb_gen_output0_spg_132_132_struct_000029_spg132,3.6666666666666665,1.7480147469502527
CrystalFormer-alex20,formula_MnV(Fe2O5)2_gen_output5_spg_8_8_struct_000036_spg8_relaxed.cif,0.9996283,-9.45488105723094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnV(Fe2O5)2_gen_output5_spg_8_8_struct_000036_spg8_relaxed.cif,-1.262165,MnV(Fe2O5)2_gen_output5_spg_8_8_struct_000036_spg8,2.375,1.0532687216470449
CrystalFormer-alex20,formula_Na(YS2)2_gen_output0_spg_122_122_struct_000186_spg122_relaxed.cif,0.99919593,-2.2936973983276362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(YS2)2_gen_output0_spg_122_122_struct_000186_spg122_relaxed.cif,-2.1493835,Na(YS2)2_gen_output0_spg_122_122_struct_000186_spg122,6.285714285714286,1.4846149779161806
CrystalFormer-alex20,formula_MgIn4_gen_output1_spg_87_87_struct_000028_spg87_relaxed.cif,-0.0011924021,-1.278281653936713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgIn4_gen_output1_spg_87_87_struct_000028_spg87_relaxed.cif,0.0045262724,MgIn4_gen_output1_spg_87_87_struct_000028_spg87,12.0,0.0
CrystalFormer-alex20,formula_MoSe_gen_output2_spg_186_186_struct_000029_spg186_relaxed.cif,-0.0017577335,-0.0516276958088625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoSe_gen_output2_spg_186_186_struct_000029_spg186_relaxed.cif,-0.6043527,MoSe_gen_output2_spg_186_186_struct_000029_spg186,4.0,0.0
CrystalFormer-alex20,formula_MgZnHO2_gen_output0_spg_7_7_struct_000025_spg7_relaxed.cif,0.9982698,-2.9623746259158343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnHO2_gen_output0_spg_7_7_struct_000025_spg7_relaxed.cif,-2.0147843,MgZnHO2_gen_output0_spg_7_7_struct_000025_spg7,2.4,1.3564659966250538
CrystalFormer-alex20,formula_MnMoCl4_gen_output0_spg_112_112_struct_000003_spg112_relaxed.cif,0.99777937,-6.408616292347978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnMoCl4_gen_output0_spg_112_112_struct_000003_spg112_relaxed.cif,-1.3345923,MnMoCl4_gen_output0_spg_112_112_struct_000003_spg112,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_MnAlV(Zn2Ga)2_gen_output7_spg_2_2_struct_000095_spg2_relaxed.cif,-0.00028939173,-8.115459543840182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAlV(Zn2Ga)2_gen_output7_spg_2_2_struct_000095_spg2_relaxed.cif,-0.12540314,MnAlV(Zn2Ga)2_gen_output7_spg_2_2_struct_000095_spg2,7.666666666666667,1.5634719199411433
CrystalFormer-alex20,formula_MnFeH4_gen_output2_spg_141_141_struct_000020_spg141_relaxed.cif,-0.0021627136,-2.162475001238545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFeH4_gen_output2_spg_141_141_struct_000020_spg141_relaxed.cif,-0.037909865,MnFeH4_gen_output2_spg_141_141_struct_000020_spg141,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Mg3Sc2_gen_output8_spg_139_139_struct_000087_spg139_relaxed.cif,-0.00086759403,-2.385342531456462e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Sc2_gen_output8_spg_139_139_struct_000087_spg139_relaxed.cif,-0.0012756288,Mg3Sc2_gen_output8_spg_139_139_struct_000087_spg139,12.0,0.0
CrystalFormer-alex20,formula_Mn3TcSe4_gen_output0_spg_215_215_struct_000012_spg215_relaxed.cif,0.0016814843,-1.6889600995222773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn3TcSe4_gen_output0_spg_215_215_struct_000012_spg215_relaxed.cif,-0.44789127,Mn3TcSe4_gen_output0_spg_215_215_struct_000012_spg215,4.0,0.0
CrystalFormer-alex20,formula_Na(GaPd)2_gen_output0_spg_119_119_struct_000168_spg119_relaxed.cif,-0.0014033318,-1.0914355480017165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(GaPd)2_gen_output0_spg_119_119_struct_000168_spg119_relaxed.cif,-0.4990598,Na(GaPd)2_gen_output0_spg_119_119_struct_000168_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Mo14RhW_gen_output2_spg_187_187_struct_000009_spg187_relaxed.cif,-0.0007516369,-2.246480087697432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mo14RhW_gen_output2_spg_187_187_struct_000009_spg187_relaxed.cif,-0.0036977679,Mo14RhW_gen_output2_spg_187_187_struct_000009_spg187,12.0,0.0
CrystalFormer-alex20,formula_Na2Cd3Au_gen_output1_spg_25_25_struct_000035_spg25_relaxed.cif,-0.0013666488,-1.0534621365938324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Cd3Au_gen_output1_spg_25_25_struct_000035_spg25_relaxed.cif,-0.2109196,Na2Cd3Au_gen_output1_spg_25_25_struct_000035_spg25,6.333333333333333,4.749268949591669
CrystalFormer-alex20,formula_MnNb6Ir_gen_output0_spg_200_200_struct_000074_spg200_relaxed.cif,0.0010562427,8.072970133634734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnNb6Ir_gen_output0_spg_200_200_struct_000074_spg200_relaxed.cif,-0.2328657,MnNb6Ir_gen_output0_spg_200_200_struct_000074_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Na(AlZn)2_gen_output0_spg_69_69_struct_000063_spg69_relaxed.cif,-0.0026349723,-1.015451812887629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(AlZn)2_gen_output0_spg_69_69_struct_000063_spg69_relaxed.cif,-0.05946976,Na(AlZn)2_gen_output0_spg_69_69_struct_000063_spg69,5.2,1.4696938456699067
CrystalFormer-alex20,formula_Na2InBi2_gen_output0_spg_127_127_struct_000177_spg127_relaxed.cif,-0.0010508671,-1.0490094241425407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2InBi2_gen_output0_spg_127_127_struct_000177_spg127_relaxed.cif,-0.24559073,Na2InBi2_gen_output0_spg_127_127_struct_000177_spg127,8.0,3.03315017762062
CrystalFormer-alex20,formula_Na2ICl_gen_output0_spg_122_122_struct_000028_spg122_relaxed.cif,1.0003963,-0.0164800336826702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2ICl_gen_output0_spg_122_122_struct_000028_spg122_relaxed.cif,-1.6557811,Na2ICl_gen_output0_spg_122_122_struct_000028_spg122,3.0,1.0
CrystalFormer-alex20,formula_MnV3CrO6_gen_output0_spg_3_3_struct_000022_spg3_relaxed.cif,0.0010474995,-4.854905727594605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnV3CrO6_gen_output0_spg_3_3_struct_000022_spg3_relaxed.cif,-1.9901863,MnV3CrO6_gen_output0_spg_3_3_struct_000022_spg3,3.272727272727273,0.9620913858416694
CrystalFormer-alex20,formula_MgAlRh_gen_output0_spg_70_70_struct_000053_spg70_relaxed.cif,0.0005476065,-2.507672880234106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAlRh_gen_output0_spg_70_70_struct_000053_spg70_relaxed.cif,-0.627077,MgAlRh_gen_output0_spg_70_70_struct_000053_spg70,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_MgGaPd_gen_output0_spg_189_189_struct_000172_spg189_relaxed.cif,-0.00046413392,-1.0612756928603106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgGaPd_gen_output0_spg_189_189_struct_000172_spg189_relaxed.cif,-0.574636,MgGaPd_gen_output0_spg_189_189_struct_000172_spg189,8.0,2.943920288775949
CrystalFormer-alex20,formula_MgGaHPd_gen_output3_spg_129_129_struct_000091_spg129_relaxed.cif,0.00016650558,-11.165210718169693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgGaHPd_gen_output3_spg_129_129_struct_000091_spg129_relaxed.cif,-0.4349446,MgGaHPd_gen_output3_spg_129_129_struct_000091_spg129,4.0,0.0
CrystalFormer-alex20,formula_Mg2Sc3_gen_output0_spg_11_11_struct_000007_spg11_relaxed.cif,-0.0008292943,-8.180861707827605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Sc3_gen_output0_spg_11_11_struct_000007_spg11_relaxed.cif,0.022378609,Mg2Sc3_gen_output0_spg_11_11_struct_000007_spg11,8.0,0.0
CrystalFormer-alex20,formula_Mg2Zn3In2_gen_output0_spg_199_199_struct_000024_spg199_relaxed.cif,-0.0024679266,-0.9127765481840678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Zn3In2_gen_output0_spg_199_199_struct_000024_spg199_relaxed.cif,-0.096164495,Mg2Zn3In2_gen_output0_spg_199_199_struct_000024_spg199,7.714285714285714,1.1605769149479945
CrystalFormer-alex20,formula_MnICl2_gen_output0_spg_52_52_struct_000004_spg52_relaxed.cif,0.9990754,-0.3630823703891188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnICl2_gen_output0_spg_52_52_struct_000004_spg52_relaxed.cif,-1.090363,MnICl2_gen_output0_spg_52_52_struct_000004_spg52,1.5,0.5
CrystalFormer-alex20,formula_Mg4Tl4PtRh_gen_output0_spg_69_69_struct_000068_spg69_relaxed.cif,0.00058349967,-0.3030582073693109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4Tl4PtRh_gen_output0_spg_69_69_struct_000068_spg69_relaxed.cif,-0.053361982,Mg4Tl4PtRh_gen_output0_spg_69_69_struct_000068_spg69,4.8,3.919183588453085
CrystalFormer-alex20,formula_Mg3In2Bi_gen_output1_spg_26_26_struct_000026_spg26_relaxed.cif,-0.00033648685,-1.588350580351201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3In2Bi_gen_output1_spg_26_26_struct_000026_spg26_relaxed.cif,-0.12361337,Mg3In2Bi_gen_output1_spg_26_26_struct_000026_spg26,6.666666666666667,1.795054935711501
CrystalFormer-alex20,formula_MgSn4Rh_gen_output1_spg_140_140_struct_000055_spg140_relaxed.cif,-3.771484e-05,8.686269381868504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSn4Rh_gen_output1_spg_140_140_struct_000055_spg140_relaxed.cif,-0.28604862,MgSn4Rh_gen_output1_spg_140_140_struct_000055_spg140,7.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Mn2TcSe6_gen_output0_spg_162_162_struct_000100_spg162_relaxed.cif,0.9979687,-7.707277731272237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2TcSe6_gen_output0_spg_162_162_struct_000100_spg162_relaxed.cif,-0.80500245,Mn2TcSe6_gen_output0_spg_162_162_struct_000100_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_MnNi3Te4_gen_output0_spg_215_215_struct_000004_spg215_relaxed.cif,0.00032337382,-1.213770262134232e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnNi3Te4_gen_output0_spg_215_215_struct_000004_spg215_relaxed.cif,-0.36537474,MnNi3Te4_gen_output0_spg_215_215_struct_000004_spg215,4.0,0.0
CrystalFormer-alex20,formula_Na2LiO2_gen_output0_spg_84_84_struct_000007_spg84_relaxed.cif,-0.0007133968,-3.26758741170553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2LiO2_gen_output0_spg_84_84_struct_000007_spg84_relaxed.cif,-1.599327,Na2LiO2_gen_output0_spg_84_84_struct_000007_spg84,4.8,2.7129319932501077
CrystalFormer-alex20,formula_MnFeF4_gen_output0_spg_88_88_struct_000040_spg88_relaxed.cif,1.0002968,-2.679768270630308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFeF4_gen_output0_spg_88_88_struct_000040_spg88_relaxed.cif,-2.8340786,MnFeF4_gen_output0_spg_88_88_struct_000040_spg88,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_MgBe2Co3_gen_output0_spg_191_191_struct_000192_spg191_relaxed.cif,-8.862466e-06,-1.8363135176708256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgBe2Co3_gen_output0_spg_191_191_struct_000192_spg191_relaxed.cif,-0.10189906,MgBe2Co3_gen_output0_spg_191_191_struct_000192_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_MnSe_gen_output0_spg_84_84_struct_000006_spg84_relaxed.cif,-0.00010853633,-2.3121204482337965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnSe_gen_output0_spg_84_84_struct_000006_spg84_relaxed.cif,-0.54949033,MnSe_gen_output0_spg_84_84_struct_000006_spg84,3.0,0.0
CrystalFormer-alex20,formula_Mn2S3_gen_output0_spg_167_167_struct_000100_spg167_relaxed.cif,0.00053690746,1.1548713790620693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2S3_gen_output0_spg_167_167_struct_000100_spg167_relaxed.cif,-0.91767514,Mn2S3_gen_output0_spg_167_167_struct_000100_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Na(Mn2In5)2_gen_output0_spg_121_121_struct_000099_spg121_relaxed.cif,-0.0017968938,-1.1932241504915253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(Mn2In5)2_gen_output0_spg_121_121_struct_000099_spg121_relaxed.cif,0.14701155,Na(Mn2In5)2_gen_output0_spg_121_121_struct_000099_spg121,9.333333333333334,0.7888106377466154
CrystalFormer-alex20,formula_MgInCl4_gen_output0_spg_88_88_struct_000013_spg88_relaxed.cif,1.0001785,-4.69491773680437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgInCl4_gen_output0_spg_88_88_struct_000013_spg88_relaxed.cif,-1.7638106,MgInCl4_gen_output0_spg_88_88_struct_000013_spg88,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Na(TlIn)3_gen_output0_spg_176_176_struct_000085_spg176_relaxed.cif,-0.0012333952,-0.0483131193485211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(TlIn)3_gen_output0_spg_176_176_struct_000085_spg176_relaxed.cif,-0.08086767,Na(TlIn)3_gen_output0_spg_176_176_struct_000085_spg176,11.571428571428571,0.49487165930539345
CrystalFormer-alex20,formula_MnAlIn_gen_output0_spg_57_57_struct_000047_spg57_relaxed.cif,-0.0005511418,-1.8368494944730586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAlIn_gen_output0_spg_57_57_struct_000047_spg57_relaxed.cif,-0.09303082,MnAlIn_gen_output0_spg_57_57_struct_000047_spg57,4.0,2.160246899469287
CrystalFormer-alex20,formula_MgIn3Te4_gen_output0_spg_215_215_struct_000006_spg215_relaxed.cif,-0.0010546446,-1.3436149919788043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgIn3Te4_gen_output0_spg_215_215_struct_000006_spg215_relaxed.cif,-0.28943926,MgIn3Te4_gen_output0_spg_215_215_struct_000006_spg215,4.0,0.0
CrystalFormer-alex20,formula_MgNpHgPt_gen_output5_spg_216_216_struct_000096_spg216_relaxed.cif,3.2000244e-06,3.2868848629219946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgNpHgPt_gen_output5_spg_216_216_struct_000096_spg216_relaxed.cif,-0.26031286,MgNpHgPt_gen_output5_spg_216_216_struct_000096_spg216,8.0,0.0
CrystalFormer-alex20,formula_Mn5FeCo6_gen_output2_spg_65_65_struct_000019_spg65_relaxed.cif,-0.0023873448,-2.278208618282498e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn5FeCo6_gen_output2_spg_65_65_struct_000019_spg65_relaxed.cif,-0.059557423,Mn5FeCo6_gen_output2_spg_65_65_struct_000019_spg65,8.0,0.0
CrystalFormer-alex20,formula_Na(BPt)4_gen_output0_spg_86_86_struct_000004_spg86_relaxed.cif,-0.0032626837,-0.5803783773248754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(BPt)4_gen_output0_spg_86_86_struct_000004_spg86_relaxed.cif,-0.33334637,Na(BPt)4_gen_output0_spg_86_86_struct_000004_spg86,3.5555555555555554,3.3035708327374453
CrystalFormer-alex20,formula_Mn2AlO4_gen_output0_spg_88_88_struct_000063_spg88_relaxed.cif,-0.00040309876,-6.770257294202679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2AlO4_gen_output0_spg_88_88_struct_000063_spg88_relaxed.cif,-2.4602602,Mn2AlO4_gen_output0_spg_88_88_struct_000063_spg88,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_Mg4Ir(RhPb)2_gen_output8_spg_12_12_struct_000066_spg12_relaxed.cif,0.0009358637,-1.9881769779956344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4Ir(RhPb)2_gen_output8_spg_12_12_struct_000066_spg12_relaxed.cif,-0.28400713,Mg4Ir(RhPb)2_gen_output8_spg_12_12_struct_000066_spg12,4.444444444444445,1.7069212773041353
CrystalFormer-alex20,formula_Mg2Ti2Cd3InH_gen_output0_spg_46_46_struct_000065_spg46_relaxed.cif,-0.0010351054,-1.784303681932489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Ti2Cd3InH_gen_output0_spg_46_46_struct_000065_spg46_relaxed.cif,-0.104772344,Mg2Ti2Cd3InH_gen_output0_spg_46_46_struct_000065_spg46,4.666666666666667,4.055175020198813
CrystalFormer-alex20,formula_Na2MnSbS4_gen_output1_spg_31_31_struct_000019_spg31_relaxed.cif,1.0014803,-0.067812916542945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2MnSbS4_gen_output1_spg_31_31_struct_000019_spg31_relaxed.cif,-1.0258956,Na2MnSbS4_gen_output1_spg_31_31_struct_000019_spg31,2.75,1.299038105676658
CrystalFormer-alex20,formula_Na2LiCaPF10_gen_output0_spg_3_3_struct_000065_spg3_relaxed.cif,0.9994515,-2.691665458629504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2LiCaPF10_gen_output0_spg_3_3_struct_000065_spg3_relaxed.cif,-3.2488303,Na2LiCaPF10_gen_output0_spg_3_3_struct_000065_spg3,2.3333333333333335,1.6193277068654826
CrystalFormer-alex20,formula_Mg2In3_gen_output0_spg_167_167_struct_000072_spg167_relaxed.cif,-0.0009519458,-0.683249401791758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2In3_gen_output0_spg_167_167_struct_000072_spg167_relaxed.cif,-0.02328518,Mg2In3_gen_output0_spg_167_167_struct_000072_spg167,5.2,0.9797958971132713
CrystalFormer-alex20,formula_Na(InS2)2_gen_output0_spg_141_141_struct_000193_spg141_relaxed.cif,0.99204624,-2.0705697933284525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(InS2)2_gen_output0_spg_141_141_struct_000193_spg141_relaxed.cif,-0.97784114,Na(InS2)2_gen_output0_spg_141_141_struct_000193_spg141,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Mg2Ga5Rh3_gen_output0_spg_36_36_struct_000023_spg36_relaxed.cif,-0.00032645464,-0.6341437369689603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Ga5Rh3_gen_output0_spg_36_36_struct_000023_spg36_relaxed.cif,-0.548759,Mg2Ga5Rh3_gen_output0_spg_36_36_struct_000023_spg36,5.3,1.7916472867168916
CrystalFormer-alex20,formula_MnAl(InTe2)2_gen_output1_spg_70_70_struct_000010_spg70_relaxed.cif,-0.00035439804,-0.6989034850288446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAl(InTe2)2_gen_output1_spg_70_70_struct_000010_spg70_relaxed.cif,-0.46561012,MnAl(InTe2)2_gen_output1_spg_70_70_struct_000010_spg70,3.0,1.0
CrystalFormer-alex20,formula_MnHg3S4_gen_output0_spg_121_121_struct_000233_spg121_relaxed.cif,0.00068961456,-5.135862089624891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnHg3S4_gen_output0_spg_121_121_struct_000233_spg121_relaxed.cif,-0.5398382,MnHg3S4_gen_output0_spg_121_121_struct_000233_spg121,4.0,0.0
CrystalFormer-alex20,formula_Na(CaPt)4_gen_output1_spg_87_87_struct_000053_spg87_relaxed.cif,-0.0010293722,-8.441897723661936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(CaPt)4_gen_output1_spg_87_87_struct_000053_spg87_relaxed.cif,-0.7518139,Na(CaPt)4_gen_output1_spg_87_87_struct_000053_spg87,7.555555555555555,2.454524670486058
CrystalFormer-alex20,formula_Na2LiSe2_gen_output0_spg_35_35_struct_000025_spg35_relaxed.cif,0.99916875,-1.149850417608176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2LiSe2_gen_output0_spg_35_35_struct_000025_spg35_relaxed.cif,-1.143509,Na2LiSe2_gen_output0_spg_35_35_struct_000025_spg35,3.4,1.624807680927192
CrystalFormer-alex20,formula_Na2NpF6_gen_output0_spg_150_150_struct_000051_spg150_relaxed.cif,1.0001091,-0.4952370648248454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2NpF6_gen_output0_spg_150_150_struct_000051_spg150_relaxed.cif,-3.5667605,Na2NpF6_gen_output0_spg_150_150_struct_000051_spg150,4.0,2.581988897471611
CrystalFormer-alex20,formula_MgZn_gen_output0_spg_198_198_struct_000043_spg198_relaxed.cif,-0.001257211,-1.1070621356039974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn_gen_output0_spg_198_198_struct_000043_spg198_relaxed.cif,-0.10547544,MgZn_gen_output0_spg_198_198_struct_000043_spg198,7.0,0.0
CrystalFormer-alex20,formula_MgSc2AlH_gen_output0_spg_6_6_struct_000050_spg6_relaxed.cif,-9.649247e-05,-8.176606724316715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSc2AlH_gen_output0_spg_6_6_struct_000050_spg6_relaxed.cif,-0.41309273,MgSc2AlH_gen_output0_spg_6_6_struct_000050_spg6,3.6,4.223742416388576
CrystalFormer-alex20,formula_Mg4CO15_gen_output0_spg_155_155_struct_000023_spg155_relaxed.cif,1.0001001,-12.131548367284656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4CO15_gen_output0_spg_155_155_struct_000023_spg155_relaxed.cif,-1.3715069,Mg4CO15_gen_output0_spg_155_155_struct_000023_spg155,1.8,1.4696938456699067
CrystalFormer-alex20,formula_MgSc3_gen_output6_spg_221_221_struct_000008_spg221_relaxed.cif,-0.0013318732,-8.247583900805588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSc3_gen_output6_spg_221_221_struct_000008_spg221_relaxed.cif,0.10921177,MgSc3_gen_output6_spg_221_221_struct_000008_spg221,12.0,0.0
CrystalFormer-alex20,formula_Mg4ZnIn_gen_output0_spg_3_3_struct_000014_spg3_relaxed.cif,-0.002162777,-2.2883433571596035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4ZnIn_gen_output0_spg_3_3_struct_000014_spg3_relaxed.cif,-0.09346325,Mg4ZnIn_gen_output0_spg_3_3_struct_000014_spg3,6.333333333333333,2.0548046676563256
CrystalFormer-alex20,formula_MgZnInO4_gen_output2_spg_74_74_struct_000017_spg74_relaxed.cif,0.9989952,-1.0164750027925376e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnInO4_gen_output2_spg_74_74_struct_000017_spg74_relaxed.cif,-2.1198764,MgZnInO4_gen_output2_spg_74_74_struct_000017_spg74,4.285714285714286,1.1605769149479945
CrystalFormer-alex20,formula_MgZnF3_gen_output0_spg_161_161_struct_000002_spg161_relaxed.cif,1.0006043,-5.856487218546744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnF3_gen_output0_spg_161_161_struct_000002_spg161_relaxed.cif,-2.885782,MgZnF3_gen_output0_spg_161_161_struct_000002_spg161,3.6,1.2000000000000002
CrystalFormer-alex20,formula_MoW2SeS3O2_gen_output3_spg_156_156_struct_000047_spg156_relaxed.cif,0.09217253,4.477475903961458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoW2SeS3O2_gen_output3_spg_156_156_struct_000047_spg156_relaxed.cif,-1.2743274,MoW2SeS3O2_gen_output3_spg_156_156_struct_000047_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_MoF4_gen_output1_spg_141_141_struct_000083_spg141_relaxed.cif,1.0008402,-2.816362760165094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoF4_gen_output1_spg_141_141_struct_000083_spg141_relaxed.cif,-2.6417289,MoF4_gen_output1_spg_141_141_struct_000083_spg141,3.2,2.4
CrystalFormer-alex20,formula_MnVO_gen_output0_spg_46_46_struct_000012_spg46_relaxed.cif,-0.000636138,-0.0895863254451474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnVO_gen_output0_spg_46_46_struct_000012_spg46_relaxed.cif,-0.5259461,MnVO_gen_output0_spg_46_46_struct_000012_spg46,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Mo4S9_gen_output0_spg_8_8_struct_000083_spg8_relaxed.cif,0.00025003403,-1.480485493048744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mo4S9_gen_output0_spg_8_8_struct_000083_spg8_relaxed.cif,-1.0017008,Mo4S9_gen_output0_spg_8_8_struct_000083_spg8,3.4615384615384617,1.692307692307692
CrystalFormer-alex20,formula_MgBi3Pb2_gen_output0_spg_26_26_struct_000072_spg26_relaxed.cif,-0.0018465333,-0.657873452596474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgBi3Pb2_gen_output0_spg_26_26_struct_000072_spg26_relaxed.cif,-0.058344245,MgBi3Pb2_gen_output0_spg_26_26_struct_000072_spg26,6.5,0.5
CrystalFormer-alex20,formula_Mg2Ga2Rh_gen_output1_spg_127_127_struct_000044_spg127_relaxed.cif,-0.00019741058,-2.354135232837052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Ga2Rh_gen_output1_spg_127_127_struct_000044_spg127_relaxed.cif,-0.41077614,Mg2Ga2Rh_gen_output1_spg_127_127_struct_000044_spg127,5.2,0.7483314773547882
CrystalFormer-alex20,formula_MgGa2_gen_output0_spg_141_141_struct_000105_spg141_relaxed.cif,-0.0006275177,-1.1407086336220117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgGa2_gen_output0_spg_141_141_struct_000105_spg141_relaxed.cif,-0.113212824,MgGa2_gen_output0_spg_141_141_struct_000105_spg141,12.0,0.0
CrystalFormer-alex20,formula_MnHgI4_gen_output0_spg_82_82_struct_000087_spg82_relaxed.cif,0.99533033,-0.1577994574397698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnHgI4_gen_output0_spg_82_82_struct_000087_spg82_relaxed.cif,-0.6041605,MnHgI4_gen_output0_spg_82_82_struct_000087_spg82,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Mg2ZnCdAg_gen_output1_spg_11_11_struct_000078_spg11_relaxed.cif,0.00031717867,-0.7627615834136348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2ZnCdAg_gen_output1_spg_11_11_struct_000078_spg11_relaxed.cif,-0.13129675,Mg2ZnCdAg_gen_output1_spg_11_11_struct_000078_spg11,8.8,2.039607805437114
CrystalFormer-alex20,formula_Mg7(Sc2Hg3)2_gen_output0_spg_229_229_struct_000096_spg229_relaxed.cif,-0.001677081,7.749109495733053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg7(Sc2Hg3)2_gen_output0_spg_229_229_struct_000096_spg229_relaxed.cif,-0.2506616,Mg7(Sc2Hg3)2_gen_output0_spg_229_229_struct_000096_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_MgIn2_gen_output0_spg_131_131_struct_000019_spg131_relaxed.cif,-0.002059728,-1.1505314185488824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgIn2_gen_output0_spg_131_131_struct_000019_spg131_relaxed.cif,-0.06430938,MgIn2_gen_output0_spg_131_131_struct_000019_spg131,5.666666666666667,0.4714045207910316
CrystalFormer-alex20,formula_MgMoC2_gen_output0_spg_31_31_struct_000083_spg31_relaxed.cif,0.00021412969,-3.602878000368171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgMoC2_gen_output0_spg_31_31_struct_000083_spg31_relaxed.cif,0.2590913,MgMoC2_gen_output0_spg_31_31_struct_000083_spg31,2.25,1.299038105676658
CrystalFormer-alex20,formula_Na(TmHg4)2_gen_output5_spg_71_71_struct_000074_spg71_relaxed.cif,-0.0016542636,-0.7288207879872182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(TmHg4)2_gen_output5_spg_71_71_struct_000074_spg71_relaxed.cif,-0.2880724,Na(TmHg4)2_gen_output5_spg_71_71_struct_000074_spg71,9.272727272727273,2.259964162664737
CrystalFormer-alex20,formula_Mn2FeMo_gen_output0_spg_35_35_struct_000001_spg35_relaxed.cif,-0.001570046,-3.874599510926303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2FeMo_gen_output0_spg_35_35_struct_000001_spg35_relaxed.cif,-0.0067004114,Mn2FeMo_gen_output0_spg_35_35_struct_000001_spg35,8.0,0.0
CrystalFormer-alex20,formula_Mg2ZnHO4_gen_output0_spg_31_31_struct_000066_spg31_relaxed.cif,0.9979929,-6.422984435743227e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2ZnHO4_gen_output0_spg_31_31_struct_000066_spg31_relaxed.cif,-2.172089,Mg2ZnHO4_gen_output0_spg_31_31_struct_000066_spg31,4.25,1.984313483298443
CrystalFormer-alex20,formula_MnFeSn4_gen_output1_spg_140_140_struct_000071_spg140_relaxed.cif,-0.00039216504,-9.09376402015807e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFeSn4_gen_output1_spg_140_140_struct_000071_spg140_relaxed.cif,0.03581366,MnFeSn4_gen_output1_spg_140_140_struct_000071_spg140,7.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_MnMo2_gen_output0_spg_128_128_struct_000010_spg128_relaxed.cif,-0.00047082454,-3.111521672848012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnMo2_gen_output0_spg_128_128_struct_000010_spg128_relaxed.cif,0.28752542,MnMo2_gen_output0_spg_128_128_struct_000010_spg128,8.0,1.4142135623730951
CrystalFormer-alex20,formula_MgPtRh_gen_output2_spg_74_74_struct_000035_spg74_relaxed.cif,-0.00068050623,-0.8145034989430179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgPtRh_gen_output2_spg_74_74_struct_000035_spg74_relaxed.cif,-0.49804547,MgPtRh_gen_output2_spg_74_74_struct_000035_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Mg2Al5_gen_output2_spg_191_191_struct_000077_spg191_relaxed.cif,-0.00013266131,8.439208954517867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Al5_gen_output2_spg_191_191_struct_000077_spg191_relaxed.cif,0.027272627,Mg2Al5_gen_output2_spg_191_191_struct_000077_spg191,6.571428571428571,5.394630739571202
CrystalFormer-alex20,formula_MnFe3Co4_gen_output0_spg_13_13_struct_000049_spg13_relaxed.cif,-0.0015334077,-1.25155367057412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFe3Co4_gen_output0_spg_13_13_struct_000049_spg13_relaxed.cif,-0.012019023,MnFe3Co4_gen_output0_spg_13_13_struct_000049_spg13,12.0,0.0
CrystalFormer-alex20,formula_Mg2Be2TlPd5_gen_output2_spg_127_127_struct_000018_spg127_relaxed.cif,-0.00046782196,-1.0174427370467127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Be2TlPd5_gen_output2_spg_127_127_struct_000018_spg127_relaxed.cif,-0.5212173,Mg2Be2TlPd5_gen_output2_spg_127_127_struct_000018_spg127,5.0,2.8284271247461903
CrystalFormer-alex20,formula_MgAsO4_gen_output0_spg_109_109_struct_000014_spg109_relaxed.cif,0.99926245,-0.3737777979891608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAsO4_gen_output0_spg_109_109_struct_000014_spg109_relaxed.cif,-2.017268,MgAsO4_gen_output0_spg_109_109_struct_000014_spg109,3.0,1.7320508075688772
CrystalFormer-alex20,formula_MgFe2TcN4_gen_output1_spg_31_31_struct_000029_spg31_relaxed.cif,0.0007339604,-0.0270525963396876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgFe2TcN4_gen_output1_spg_31_31_struct_000029_spg31_relaxed.cif,-0.40801442,MgFe2TcN4_gen_output1_spg_31_31_struct_000029_spg31,3.5,0.5
CrystalFormer-alex20,formula_Mn2FeO4_gen_output1_spg_227_227_struct_000001_spg227_relaxed.cif,0.99400926,-7.5833440666762195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2FeO4_gen_output1_spg_227_227_struct_000001_spg227_relaxed.cif,-1.9233794,Mn2FeO4_gen_output1_spg_227_227_struct_000001_spg227,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_Mg3GaH3Pb_gen_output0_spg_143_143_struct_000014_spg143_relaxed.cif,0.99756205,-0.990461943112187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3GaH3Pb_gen_output0_spg_143_143_struct_000014_spg143_relaxed.cif,-0.22632116,Mg3GaH3Pb_gen_output0_spg_143_143_struct_000014_spg143,4.5,2.598076211353316
CrystalFormer-alex20,formula_Mn2Tc_gen_output2_spg_227_227_struct_000057_spg227_relaxed.cif,-0.0012809746,-2.40782062575822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2Tc_gen_output2_spg_227_227_struct_000057_spg227_relaxed.cif,-0.09430403,Mn2Tc_gen_output2_spg_227_227_struct_000057_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Mg7In_gen_output0_spg_55_55_struct_000031_spg55_relaxed.cif,0.00012335181,-1.866606241222475e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg7In_gen_output0_spg_55_55_struct_000031_spg55_relaxed.cif,-0.0546674,Mg7In_gen_output0_spg_55_55_struct_000031_spg55,12.0,0.0
CrystalFormer-alex20,formula_MgGe_gen_output0_spg_26_26_struct_000087_spg26_relaxed.cif,-0.0008222945,-0.9886641478272268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgGe_gen_output0_spg_26_26_struct_000087_spg26_relaxed.cif,-0.14328372,MgGe_gen_output0_spg_26_26_struct_000087_spg26,5.5,1.5
CrystalFormer-alex20,formula_MnSn2HgS4_gen_output0_spg_42_42_struct_000008_spg42_relaxed.cif,0.00071952865,-1.4862832408948576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnSn2HgS4_gen_output0_spg_42_42_struct_000008_spg42_relaxed.cif,-0.68119013,MnSn2HgS4_gen_output0_spg_42_42_struct_000008_spg42,2.5,1.5
CrystalFormer-alex20,formula_Mn2AlIn6_gen_output0_spg_162_162_struct_000113_spg162_relaxed.cif,-0.0016226694,-2.127715045362537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2AlIn6_gen_output0_spg_162_162_struct_000113_spg162_relaxed.cif,0.1854409,Mn2AlIn6_gen_output0_spg_162_162_struct_000113_spg162,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Mg4CdPd_gen_output0_spg_13_13_struct_000075_spg13_relaxed.cif,-0.0010873228,4.20528176973804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg4CdPd_gen_output0_spg_13_13_struct_000075_spg13_relaxed.cif,-0.35502613,Mg4CdPd_gen_output0_spg_13_13_struct_000075_spg13,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Na2CaZnBr6_gen_output0_spg_146_146_struct_000026_spg146_relaxed.cif,0.99864006,-0.0115233176079355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2CaZnBr6_gen_output0_spg_146_146_struct_000026_spg146_relaxed.cif,-1.653441,Na2CaZnBr6_gen_output0_spg_146_146_struct_000026_spg146,3.6,2.107130750570548
CrystalFormer-alex20,formula_Mg3Pd_gen_output0_spg_200_200_struct_000121_spg200_relaxed.cif,-0.0002533421,-1.860835341940376e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Pd_gen_output0_spg_200_200_struct_000121_spg200_relaxed.cif,-0.36064517,Mg3Pd_gen_output0_spg_200_200_struct_000121_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_MgZnHO5_gen_output0_spg_1_1_struct_000145_spg1_relaxed.cif,0.9958497,-0.2762019985321127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnHO5_gen_output0_spg_1_1_struct_000145_spg1_relaxed.cif,-1.3506798,MgZnHO5_gen_output0_spg_1_1_struct_000145_spg1,1.5,0.7071067811865476
CrystalFormer-alex20,formula_Na(MnIn)2_gen_output1_spg_127_127_struct_000095_spg127_relaxed.cif,-0.0012503266,-2.182413205667462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(MnIn)2_gen_output1_spg_127_127_struct_000095_spg127_relaxed.cif,0.13249254,Na(MnIn)2_gen_output1_spg_127_127_struct_000095_spg127,8.8,1.469693845669907
CrystalFormer-alex20,formula_MgScAl_gen_output0_spg_6_6_struct_000049_spg6_relaxed.cif,-0.00014466792,-0.8465687762875549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgScAl_gen_output0_spg_6_6_struct_000049_spg6_relaxed.cif,-0.25173104,MgScAl_gen_output0_spg_6_6_struct_000049_spg6,9.0,1.1547005383792515
CrystalFormer-alex20,formula_MgIrRhPb_gen_output0_spg_119_119_struct_000288_spg119_relaxed.cif,-9.3150884e-05,-5.636801904103578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgIrRhPb_gen_output0_spg_119_119_struct_000288_spg119_relaxed.cif,-0.21045722,MgIrRhPb_gen_output0_spg_119_119_struct_000288_spg119,8.0,0.0
CrystalFormer-alex20,formula_Na2PmTlCl6_gen_output0_spg_146_146_struct_000111_spg146_relaxed.cif,0.99998546,9.359829074838886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2PmTlCl6_gen_output0_spg_146_146_struct_000111_spg146_relaxed.cif,-2.225692,Na2PmTlCl6_gen_output0_spg_146_146_struct_000111_spg146,3.6,1.624807680927192
CrystalFormer-alex20,formula_Mn6ReOs_gen_output0_spg_200_200_struct_000048_spg200_relaxed.cif,-0.0033263043,-1.3023786868375597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn6ReOs_gen_output0_spg_200_200_struct_000048_spg200_relaxed.cif,-0.026193634,Mn6ReOs_gen_output0_spg_200_200_struct_000048_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Mg2GaPbS4_gen_output1_spg_121_121_struct_000044_spg121_relaxed.cif,0.9992908,-0.1762320703472634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2GaPbS4_gen_output1_spg_121_121_struct_000044_spg121_relaxed.cif,-1.2838974,Mg2GaPbS4_gen_output1_spg_121_121_struct_000044_spg121,3.5,0.5
CrystalFormer-alex20,formula_Mg3Sc_gen_output26_spg_225_225_struct_000051_spg225_relaxed.cif,0.00015166402,2.920204368641407e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Sc_gen_output26_spg_225_225_struct_000051_spg225_relaxed.cif,0.0042133927,Mg3Sc_gen_output26_spg_225_225_struct_000051_spg225,8.0,0.0
CrystalFormer-alex20,formula_Na2InBiF8_gen_output0_spg_10_10_struct_000092_spg10_relaxed.cif,1.0001565,-1.531439269647309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2InBiF8_gen_output0_spg_10_10_struct_000092_spg10_relaxed.cif,-2.9003322,Na2InBiF8_gen_output0_spg_10_10_struct_000092_spg10,5.5,1.8027756377319946
CrystalFormer-alex20,formula_MgZnIn_gen_output5_spg_216_216_struct_000051_spg216_relaxed.cif,-0.0011256561,1.9357544799336002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnIn_gen_output5_spg_216_216_struct_000051_spg216_relaxed.cif,-0.1480045,MgZnIn_gen_output5_spg_216_216_struct_000051_spg216,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Na2CaEr_gen_output0_spg_35_35_struct_000005_spg35_relaxed.cif,-0.0017794184,-0.490566913919487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2CaEr_gen_output0_spg_35_35_struct_000005_spg35_relaxed.cif,0.12319788,Na2CaEr_gen_output0_spg_35_35_struct_000005_spg35,10.0,0.0
CrystalFormer-alex20,formula_MnTcW2_gen_output0_spg_225_225_struct_000070_spg225_relaxed.cif,-0.0003507957,-1.4144253596044687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnTcW2_gen_output0_spg_225_225_struct_000070_spg225_relaxed.cif,-0.012233496,MnTcW2_gen_output0_spg_225_225_struct_000070_spg225,8.0,0.0
CrystalFormer-alex20,formula_MnTc_gen_output0_spg_51_51_struct_000055_spg51_relaxed.cif,-0.0018973798,-1.7792100797984256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnTc_gen_output0_spg_51_51_struct_000055_spg51_relaxed.cif,-0.021688566,MnTc_gen_output0_spg_51_51_struct_000055_spg51,12.0,0.0
CrystalFormer-alex20,formula_MgZn2InGa2_gen_output0_spg_72_72_struct_000094_spg72_relaxed.cif,-0.0009980686,-0.9683295277917252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn2InGa2_gen_output0_spg_72_72_struct_000094_spg72_relaxed.cif,-0.0600442,MgZn2InGa2_gen_output0_spg_72_72_struct_000094_spg72,4.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Na2NpS6_gen_output0_spg_5_5_struct_000035_spg5_relaxed.cif,1.0019777,-0.0381590148088884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2NpS6_gen_output0_spg_5_5_struct_000035_spg5_relaxed.cif,-1.1736203,Na2NpS6_gen_output0_spg_5_5_struct_000035_spg5,4.222222222222222,3.083208205669246
CrystalFormer-alex20,formula_Mg2Pd11_gen_output8_spg_2_2_struct_000039_spg2_relaxed.cif,-0.0017215088,-1.0104743822726309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2Pd11_gen_output8_spg_2_2_struct_000039_spg2_relaxed.cif,-0.36523074,Mg2Pd11_gen_output8_spg_2_2_struct_000039_spg2,12.0,0.0
CrystalFormer-alex20,formula_Mg5(ZnGa2)2_gen_output3_spg_164_164_struct_000055_spg164_relaxed.cif,-0.00022810698,-0.2565206823982222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg5(ZnGa2)2_gen_output3_spg_164_164_struct_000055_spg164_relaxed.cif,-0.1713561,Mg5(ZnGa2)2_gen_output3_spg_164_164_struct_000055_spg164,5.818181818181818,3.098920099828966
CrystalFormer-alex20,formula_Mg2InHg2_gen_output1_spg_36_36_struct_000076_spg36_relaxed.cif,-0.001628127,-0.4163767824491731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2InHg2_gen_output1_spg_36_36_struct_000076_spg36_relaxed.cif,-0.1437311,Mg2InHg2_gen_output1_spg_36_36_struct_000076_spg36,8.0,2.0976176963403033
CrystalFormer-alex20,formula_MgZn4In_gen_output0_spg_47_47_struct_000084_spg47_relaxed.cif,-0.0015221871,-1.2199951748440618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn4In_gen_output0_spg_47_47_struct_000084_spg47_relaxed.cif,-0.063357756,MgZn4In_gen_output0_spg_47_47_struct_000084_spg47,9.333333333333334,1.7950549357115013
CrystalFormer-alex20,formula_MnWAu_gen_output0_spg_129_129_struct_000058_spg129_relaxed.cif,0.00032904372,7.99806298574499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnWAu_gen_output0_spg_129_129_struct_000058_spg129_relaxed.cif,0.013799325,MnWAu_gen_output0_spg_129_129_struct_000058_spg129,8.0,0.0
CrystalFormer-alex20,formula_MgCd2H5PdPt_gen_output0_spg_7_7_struct_000064_spg7_relaxed.cif,-0.0009188615,-0.0036333138539434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgCd2H5PdPt_gen_output0_spg_7_7_struct_000064_spg7_relaxed.cif,-0.2666327,MgCd2H5PdPt_gen_output0_spg_7_7_struct_000064_spg7,1.9,1.044030650891055
CrystalFormer-alex20,formula_Mg5In6_gen_output5_spg_71_71_struct_000071_spg71_relaxed.cif,-0.0008371249,-8.800857124850767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg5In6_gen_output5_spg_71_71_struct_000071_spg71_relaxed.cif,-0.08240331,Mg5In6_gen_output5_spg_71_71_struct_000071_spg71,7.454545454545454,0.49792959773196926
CrystalFormer-alex20,formula_Na2Cd5Hg3_gen_output1_spg_72_72_struct_000014_spg72_relaxed.cif,-0.00064156204,-0.549905591727089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Cd5Hg3_gen_output1_spg_72_72_struct_000014_spg72_relaxed.cif,-0.09382552,Na2Cd5Hg3_gen_output1_spg_72_72_struct_000014_spg72,6.8,1.469693845669907
CrystalFormer-alex20,formula_Mg2CoO4F_gen_output5_spg_1_1_struct_000065_spg1_relaxed.cif,0.9996053,-1.5471454576023471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2CoO4F_gen_output5_spg_1_1_struct_000065_spg1_relaxed.cif,-2.0925815,Mg2CoO4F_gen_output5_spg_1_1_struct_000065_spg1,3.125,1.5360257159305635
CrystalFormer-alex20,formula_MgZn6In_gen_output0_spg_200_200_struct_000038_spg200_relaxed.cif,-0.00058250874,-1.6441417611252127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn6In_gen_output0_spg_200_200_struct_000038_spg200_relaxed.cif,0.0519332,MgZn6In_gen_output0_spg_200_200_struct_000038_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_MnNb3_gen_output0_spg_223_223_struct_000009_spg223_relaxed.cif,0.0010141619,-9.175179854427085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnNb3_gen_output0_spg_223_223_struct_000009_spg223_relaxed.cif,-0.014497027,MnNb3_gen_output0_spg_223_223_struct_000009_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_MgMnO2_gen_output0_spg_122_122_struct_000020_spg122_relaxed.cif,0.99544287,-0.0364875346933844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgMnO2_gen_output0_spg_122_122_struct_000020_spg122_relaxed.cif,-2.4808462,MgMnO2_gen_output0_spg_122_122_struct_000020_spg122,4.0,0.0
CrystalFormer-alex20,formula_Na(MnBr2)2_gen_output0_spg_111_111_struct_000071_spg111_relaxed.cif,0.99893665,-0.0148121910061819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(MnBr2)2_gen_output0_spg_111_111_struct_000071_spg111_relaxed.cif,-1.0175557,Na(MnBr2)2_gen_output0_spg_111_111_struct_000071_spg111,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_MgMoO2_gen_output0_spg_34_34_struct_000000_spg34_relaxed.cif,-4.2323023e-05,-4.691363118503772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgMoO2_gen_output0_spg_34_34_struct_000000_spg34_relaxed.cif,-1.7710215,MgMoO2_gen_output0_spg_34_34_struct_000000_spg34,4.0,0.0
CrystalFormer-alex20,formula_MoF3_gen_output0_spg_167_167_struct_000022_spg167_relaxed.cif,1.0020437,-1.786700453557753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MoF3_gen_output0_spg_167_167_struct_000022_spg167_relaxed.cif,-2.8268945,MoF3_gen_output0_spg_167_167_struct_000022_spg167,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Mg3Zn(In2Sn)2_gen_output0_spg_35_35_struct_000024_spg35_relaxed.cif,0.00050370395,-3.144368721060076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Zn(In2Sn)2_gen_output0_spg_35_35_struct_000024_spg35_relaxed.cif,-0.057111382,Mg3Zn(In2Sn)2_gen_output0_spg_35_35_struct_000024_spg35,5.8,0.8717797887081348
CrystalFormer-alex20,formula_Na2MgBeP2_gen_output0_spg_72_72_struct_000067_spg72_relaxed.cif,1.0008326,-1.1698866601940833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2MgBeP2_gen_output0_spg_72_72_struct_000067_spg72_relaxed.cif,-0.4764163,Na2MgBeP2_gen_output0_spg_72_72_struct_000067_spg72,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Na2DyTlCl6_gen_output0_spg_146_146_struct_000112_spg146_relaxed.cif,1.0002395,-1.1660055901872644e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2DyTlCl6_gen_output0_spg_146_146_struct_000112_spg146_relaxed.cif,-2.2377992,Na2DyTlCl6_gen_output0_spg_146_146_struct_000112_spg146,3.6,1.624807680927192
CrystalFormer-alex20,formula_MnBr3_gen_output0_spg_148_148_struct_000066_spg148_relaxed.cif,0.9973657,-1.490663020127872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnBr3_gen_output0_spg_148_148_struct_000066_spg148_relaxed.cif,-1.1632515,MnBr3_gen_output0_spg_148_148_struct_000066_spg148,3.0,1.7320508075688772
CrystalFormer-alex20,formula_MnVFeRh_gen_output5_spg_216_216_struct_000058_spg216_relaxed.cif,-0.0025092512,9.634631564231713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnVFeRh_gen_output5_spg_216_216_struct_000058_spg216_relaxed.cif,-0.17608811,MnVFeRh_gen_output5_spg_216_216_struct_000058_spg216,8.0,0.0
CrystalFormer-alex20,formula_Na2NdCdPb2_gen_output0_spg_26_26_struct_000041_spg26_relaxed.cif,-0.002184987,-6.651186611191236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2NdCdPb2_gen_output0_spg_26_26_struct_000041_spg26_relaxed.cif,-0.31711245,Na2NdCdPb2_gen_output0_spg_26_26_struct_000041_spg26,5.5,2.753785273643051
CrystalFormer-alex20,formula_Na(Mn3In)2_gen_output0_spg_191_191_struct_000097_spg191_relaxed.cif,-0.0028382093,-1.6583731094821517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(Mn3In)2_gen_output0_spg_191_191_struct_000097_spg191_relaxed.cif,0.38861808,Na(Mn3In)2_gen_output0_spg_191_191_struct_000097_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Mg6AgRh2_gen_output0_spg_191_191_struct_000081_spg191_relaxed.cif,0.00021876395,-4.7039515953363145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg6AgRh2_gen_output0_spg_191_191_struct_000081_spg191_relaxed.cif,-0.24391702,Mg6AgRh2_gen_output0_spg_191_191_struct_000081_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Na(SiPt)3_gen_output0_spg_223_223_struct_000050_spg223_relaxed.cif,-0.0034163743,-3.208390980763936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(SiPt)3_gen_output0_spg_223_223_struct_000050_spg223_relaxed.cif,-0.49671695,Na(SiPt)3_gen_output0_spg_223_223_struct_000050_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_Mg3Hg_gen_output0_spg_82_82_struct_000069_spg82_relaxed.cif,-0.0009527765,-5.688038869664322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3Hg_gen_output0_spg_82_82_struct_000069_spg82_relaxed.cif,-0.18204242,Mg3Hg_gen_output0_spg_82_82_struct_000069_spg82,4.75,2.48746859276655
CrystalFormer-alex20,formula_MnCd3O6_gen_output0_spg_167_167_struct_000071_spg167_relaxed.cif,1.0018849,-1.7005551735238913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnCd3O6_gen_output0_spg_167_167_struct_000071_spg167_relaxed.cif,-1.2190442,MnCd3O6_gen_output0_spg_167_167_struct_000071_spg167,2.4,1.8000000000000003
CrystalFormer-alex20,formula_MgAl2_gen_output0_spg_227_227_struct_000034_spg227_relaxed.cif,-5.0526112e-05,-1.651239603726104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAl2_gen_output0_spg_227_227_struct_000034_spg227_relaxed.cif,0.0055133253,MgAl2_gen_output0_spg_227_227_struct_000034_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Mn8Nb3W_gen_output0_spg_156_156_struct_000107_spg156_relaxed.cif,0.00030424446,-1.1179437533389992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn8Nb3W_gen_output0_spg_156_156_struct_000107_spg156_relaxed.cif,-0.13115141,Mn8Nb3W_gen_output0_spg_156_156_struct_000107_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Na2GeTeS5_gen_output1_spg_36_36_struct_000054_spg36_relaxed.cif,0.9998226,-0.7419145917865007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2GeTeS5_gen_output1_spg_36_36_struct_000054_spg36_relaxed.cif,-0.91309965,Na2GeTeS5_gen_output1_spg_36_36_struct_000054_spg36,2.6666666666666665,1.632993161855452
CrystalFormer-alex20,formula_MnFeW2_gen_output1_spg_6_6_struct_000020_spg6_relaxed.cif,-0.00046183914,-0.0257581031435792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnFeW2_gen_output1_spg_6_6_struct_000020_spg6_relaxed.cif,0.028224781,MnFeW2_gen_output1_spg_6_6_struct_000020_spg6,8.0,0.0
CrystalFormer-alex20,formula_MnAl2In_gen_output0_spg_5_5_struct_000032_spg5_relaxed.cif,-0.0005647801,-1.3745428223518652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAl2In_gen_output0_spg_5_5_struct_000032_spg5_relaxed.cif,-0.05887936,MnAl2In_gen_output0_spg_5_5_struct_000032_spg5,9.5,1.8027756377319946
CrystalFormer-alex20,formula_Mg3As4_gen_output0_spg_220_220_struct_000065_spg220_relaxed.cif,-0.00033116713,-1.4860076871869528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3As4_gen_output0_spg_220_220_struct_000065_spg220_relaxed.cif,-0.16909023,Mg3As4_gen_output0_spg_220_220_struct_000065_spg220,8.571428571428571,0.49487165930539345
CrystalFormer-alex20,formula_Mg2ZnIn_gen_output1_spg_6_6_struct_000030_spg6_relaxed.cif,-0.00010807067,-0.5983391685245295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2ZnIn_gen_output1_spg_6_6_struct_000030_spg6_relaxed.cif,-0.07585545,Mg2ZnIn_gen_output1_spg_6_6_struct_000030_spg6,11.0,1.0
CrystalFormer-alex20,formula_MgHN3_gen_output0_spg_9_9_struct_000027_spg9_relaxed.cif,0.99923575,-0.0251729822693145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgHN3_gen_output0_spg_9_9_struct_000027_spg9_relaxed.cif,-0.4923602,MgHN3_gen_output0_spg_9_9_struct_000027_spg9,1.4,0.8
CrystalFormer-alex20,formula_Mg2In_gen_output0_spg_26_26_struct_000051_spg26_relaxed.cif,-0.00050441176,-9.092232221597689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2In_gen_output0_spg_26_26_struct_000051_spg26_relaxed.cif,-0.06293465,Mg2In_gen_output0_spg_26_26_struct_000051_spg26,12.0,0.0
CrystalFormer-alex20,formula_Mn(Te2Mo)2_gen_output0_spg_227_227_struct_000024_spg227_relaxed.cif,0.0016357377,-0.6067052854586836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn(Te2Mo)2_gen_output0_spg_227_227_struct_000024_spg227_relaxed.cif,-0.09998748,Mn(Te2Mo)2_gen_output0_spg_227_227_struct_000024_spg227,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_MgZn4(InGa)2_gen_output0_spg_58_58_struct_000062_spg58_relaxed.cif,-0.0006525889,-0.1030847405192774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZn4(InGa)2_gen_output0_spg_58_58_struct_000062_spg58_relaxed.cif,-0.057982683,MgZn4(InGa)2_gen_output0_spg_58_58_struct_000062_spg58,5.333333333333333,1.4142135623730951
CrystalFormer-alex20,formula_MgGa3S4_gen_output0_spg_215_215_struct_000010_spg215_relaxed.cif,0.9986291,-8.956993065158064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgGa3S4_gen_output0_spg_215_215_struct_000010_spg215_relaxed.cif,-1.0406777,MgGa3S4_gen_output0_spg_215_215_struct_000010_spg215,4.0,0.0
CrystalFormer-alex20,formula_Na2MnInO6_gen_output0_spg_119_119_struct_000098_spg119_relaxed.cif,-0.002698794,-7.748142284001855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2MnInO6_gen_output0_spg_119_119_struct_000098_spg119_relaxed.cif,-0.68966115,Na2MnInO6_gen_output0_spg_119_119_struct_000098_spg119,4.8,3.9191835884530843
CrystalFormer-alex20,formula_MgAl3_gen_output10_spg_194_194_struct_000018_spg194_relaxed.cif,0.0006306693,-2.2207836401555497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgAl3_gen_output10_spg_194_194_struct_000018_spg194_relaxed.cif,0.017082095,MgAl3_gen_output10_spg_194_194_struct_000018_spg194,12.0,0.0
CrystalFormer-alex20,formula_Mg3MoBr8_gen_output0_spg_21_21_struct_000008_spg21_relaxed.cif,0.99798965,-0.0102519207719969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg3MoBr8_gen_output0_spg_21_21_struct_000008_spg21_relaxed.cif,-1.3063599,Mg3MoBr8_gen_output0_spg_21_21_struct_000008_spg21,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Na2Np3Pb4_gen_output3_spg_14_14_struct_000062_spg14_relaxed.cif,0.0014790706,-0.8145192486780966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2Np3Pb4_gen_output3_spg_14_14_struct_000062_spg14_relaxed.cif,0.10415262,Na2Np3Pb4_gen_output3_spg_14_14_struct_000062_spg14,4.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_Na(P3Pd)4_gen_output0_spg_204_204_struct_000075_spg204_relaxed.cif,-0.00036182627,-2.648765181296831e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na(P3Pd)4_gen_output0_spg_204_204_struct_000075_spg204_relaxed.cif,-0.32163548,Na(P3Pd)4_gen_output0_spg_204_204_struct_000075_spg204,4.9411764705882355,1.9544997324513118
CrystalFormer-alex20,formula_MgSc4AlIn3_gen_output4_spg_156_156_struct_000034_spg156_relaxed.cif,-0.0008620471,-1.976800911369014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgSc4AlIn3_gen_output4_spg_156_156_struct_000034_spg156_relaxed.cif,-0.31414318,MgSc4AlIn3_gen_output4_spg_156_156_struct_000034_spg156,5.777777777777778,1.9876159799998132
CrystalFormer-alex20,formula_Na2FeF6_gen_output0_spg_150_150_struct_000014_spg150_relaxed.cif,1.0003426,-5.684390507208127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Na2FeF6_gen_output0_spg_150_150_struct_000014_spg150_relaxed.cif,-2.4335184,Na2FeF6_gen_output0_spg_150_150_struct_000014_spg150,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Mg2IrRhPb2_gen_output7_spg_15_15_struct_000044_spg15_relaxed.cif,3.066659e-05,-6.858559687361348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2IrRhPb2_gen_output7_spg_15_15_struct_000044_spg15_relaxed.cif,-0.24506648,Mg2IrRhPb2_gen_output7_spg_15_15_struct_000044_spg15,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Mg2ScHg_gen_output5_spg_216_216_struct_000055_spg216_relaxed.cif,3.1642616e-05,-1.908788089716604e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mg2ScHg_gen_output5_spg_216_216_struct_000055_spg216_relaxed.cif,-0.23288876,Mg2ScHg_gen_output5_spg_216_216_struct_000055_spg216,8.0,0.0
CrystalFormer-alex20,formula_MnH2_gen_output0_spg_43_43_struct_000025_spg43_relaxed.cif,-0.00182271,-5.510015695362265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnH2_gen_output0_spg_43_43_struct_000025_spg43_relaxed.cif,-0.058118284,MnH2_gen_output0_spg_43_43_struct_000025_spg43,4.0,1.4142135623730951
CrystalFormer-alex20,formula_MgZnHN2_gen_output0_spg_129_129_struct_000073_spg129_relaxed.cif,0.9970372,-41.27965033371373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnHN2_gen_output0_spg_129_129_struct_000073_spg129_relaxed.cif,0.28735796,MgZnHN2_gen_output0_spg_129_129_struct_000073_spg129,3.8,1.4696938456699067
CrystalFormer-alex20,formula_Mn2VZn2HO3_gen_output0_spg_36_36_struct_000074_spg36_relaxed.cif,0.9962158,-0.223454138370952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_Mn2VZn2HO3_gen_output0_spg_36_36_struct_000074_spg36_relaxed.cif,-1.2971693,Mn2VZn2HO3_gen_output0_spg_36_36_struct_000074_spg36,2.888888888888889,1.2862041003100253
CrystalFormer-alex20,formula_MgZnInF6_gen_output0_spg_143_143_struct_000004_spg143_relaxed.cif,1.000049,-6.485381376381109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgZnInF6_gen_output0_spg_143_143_struct_000004_spg143_relaxed.cif,-2.9710875,MgZnInF6_gen_output0_spg_143_143_struct_000004_spg143,4.0,1.4142135623730951
CrystalFormer-alex20,formula_MnS_gen_output0_spg_223_223_struct_000054_spg223_relaxed.cif,-0.0012657493,-1.913006289798388e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnS_gen_output0_spg_223_223_struct_000054_spg223_relaxed.cif,-0.72051466,MnS_gen_output0_spg_223_223_struct_000054_spg223,4.0,0.0
CrystalFormer-alex20,formula_MgVZnHO5_gen_output6_spg_1_1_struct_000033_spg1_relaxed.cif,0.99788725,-0.2450685887791211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MgVZnHO5_gen_output6_spg_1_1_struct_000033_spg1_relaxed.cif,-1.8676536,MgVZnHO5_gen_output6_spg_1_1_struct_000033_spg1,2.111111111111111,1.286204100310025
CrystalFormer-alex20,formula_MnAlIn4_gen_output1_spg_216_216_struct_000034_spg216_relaxed.cif,-0.0014005303,-3.507919822771957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part0/formula_MnAlIn4_gen_output1_spg_216_216_struct_000034_spg216_relaxed.cif,0.30504102,MnAlIn4_gen_output1_spg_216_216_struct_000034_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Tl2Ag2Hg5_gen_output0_spg_46_46_struct_000055_spg46_relaxed.cif,-0.00073556975,-0.1495966141178539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Ag2Hg5_gen_output0_spg_46_46_struct_000055_spg46_relaxed.cif,0.012626305,Tl2Ag2Hg5_gen_output0_spg_46_46_struct_000055_spg46,5.333333333333333,2.0
CrystalFormer-alex20,formula_ThMgHN2_gen_output0_spg_40_40_struct_000039_spg40_relaxed.cif,1.0028381,-5.34225047478328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThMgHN2_gen_output0_spg_40_40_struct_000039_spg40_relaxed.cif,-0.58140993,ThMgHN2_gen_output0_spg_40_40_struct_000039_spg40,2.4,1.9595917942265422
CrystalFormer-alex20,formula_Ti2VCoTcOsRu_gen_output0_spg_46_46_struct_000079_spg46_relaxed.cif,-0.00067762285,-2.064151906495564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2VCoTcOsRu_gen_output0_spg_46_46_struct_000079_spg46_relaxed.cif,-0.25461227,Ti2VCoTcOsRu_gen_output0_spg_46_46_struct_000079_spg46,4.571428571428571,1.178030178747903
CrystalFormer-alex20,formula_Tl3Cd2HgPd_gen_output0_spg_46_46_struct_000019_spg46_relaxed.cif,-0.0011978783,-1.0203955469178347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3Cd2HgPd_gen_output0_spg_46_46_struct_000019_spg46_relaxed.cif,-0.06329161,Tl3Cd2HgPd_gen_output0_spg_46_46_struct_000019_spg46,3.4285714285714284,1.9166296949998196
CrystalFormer-alex20,formula_Ti6AlCo_gen_output0_spg_139_139_struct_000052_spg139_relaxed.cif,0.00011285022,-1.104146537967887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti6AlCo_gen_output0_spg_139_139_struct_000052_spg139_relaxed.cif,-0.22846353,Ti6AlCo_gen_output0_spg_139_139_struct_000052_spg139,12.0,0.0
CrystalFormer-alex20,formula_Ti2Cd9In_gen_output4_spg_123_123_struct_000030_spg123_relaxed.cif,-0.0022132024,4.857349988195026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2Cd9In_gen_output4_spg_123_123_struct_000030_spg123_relaxed.cif,0.012481734,Ti2Cd9In_gen_output4_spg_123_123_struct_000030_spg123,12.0,0.0
CrystalFormer-alex20,formula_ThMg3Cl5_gen_output2_spg_156_156_struct_000045_spg156_relaxed.cif,0.00029338524,-2.3725871747752083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThMg3Cl5_gen_output2_spg_156_156_struct_000045_spg156_relaxed.cif,-1.6688981,ThMg3Cl5_gen_output2_spg_156_156_struct_000045_spg156,4.555555555555555,3.02254900194121
CrystalFormer-alex20,formula_Ti3TlH3_gen_output0_spg_223_223_struct_000004_spg223_relaxed.cif,-0.001272589,-3.3454043363832934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3TlH3_gen_output0_spg_223_223_struct_000004_spg223_relaxed.cif,-0.39000523,Ti3TlH3_gen_output0_spg_223_223_struct_000004_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_ThCdPb_gen_output2_spg_186_186_struct_000028_spg186_relaxed.cif,-0.0011804216,-2.6150034980769543e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCdPb_gen_output2_spg_186_186_struct_000028_spg186_relaxed.cif,-0.23350967,ThCdPb_gen_output2_spg_186_186_struct_000028_spg186,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Ti3N_gen_output0_spg_182_182_struct_000000_spg182_relaxed.cif,-0.002809994,-0.0156396656589626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3N_gen_output0_spg_182_182_struct_000000_spg182_relaxed.cif,-1.0740551,Ti3N_gen_output0_spg_182_182_struct_000000_spg182,3.0,1.7320508075688772
CrystalFormer-alex20,formula_ThIn2Hg6Bi_gen_output0_spg_164_164_struct_000097_spg164_relaxed.cif,-0.0020111501,-0.8946409769813796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThIn2Hg6Bi_gen_output0_spg_164_164_struct_000097_spg164_relaxed.cif,-0.123311505,ThIn2Hg6Bi_gen_output0_spg_164_164_struct_000097_spg164,4.6,1.7435595774162693
CrystalFormer-alex20,formula_Tl6PbBr2_gen_output0_spg_162_162_struct_000051_spg162_relaxed.cif,1.0011578,-0.5535818639782182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6PbBr2_gen_output0_spg_162_162_struct_000051_spg162_relaxed.cif,-0.18891719,Tl6PbBr2_gen_output0_spg_162_162_struct_000051_spg162,7.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_Tl(In2Hg)6_gen_output3_spg_148_148_struct_000023_spg148_relaxed.cif,-0.0011209175,-0.3591910705439204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(In2Hg)6_gen_output3_spg_148_148_struct_000023_spg148_relaxed.cif,-0.033737272,Tl(In2Hg)6_gen_output3_spg_148_148_struct_000023_spg148,6.631578947368421,1.2230473724865525
CrystalFormer-alex20,formula_ThMg(GaNi)2_gen_output0_spg_164_164_struct_000135_spg164_relaxed.cif,-0.00062055513,-5.1528971168148095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThMg(GaNi)2_gen_output0_spg_164_164_struct_000135_spg164_relaxed.cif,-0.5118414,ThMg(GaNi)2_gen_output0_spg_164_164_struct_000135_spg164,6.333333333333333,4.749268949591669
CrystalFormer-alex20,formula_Tl2RhS12_gen_output0_spg_2_2_struct_000094_spg2_relaxed.cif,1.0037482,-0.6372715828636738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2RhS12_gen_output0_spg_2_2_struct_000094_spg2_relaxed.cif,-0.54946613,Tl2RhS12_gen_output0_spg_2_2_struct_000094_spg2,2.1333333333333333,1.4996295838935991
CrystalFormer-alex20,formula_Th4NpBi3_gen_output0_spg_13_13_struct_000131_spg13_relaxed.cif,-0.00015845895,-1.4364169753248566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4NpBi3_gen_output0_spg_13_13_struct_000131_spg13_relaxed.cif,-0.32868057,Th4NpBi3_gen_output0_spg_13_13_struct_000131_spg13,8.0,0.0
CrystalFormer-alex20,formula_TiCd2In_gen_output17_spg_62_62_struct_000056_spg62_relaxed.cif,-0.0019229762,-5.524445396969457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiCd2In_gen_output17_spg_62_62_struct_000056_spg62_relaxed.cif,0.015319869,TiCd2In_gen_output17_spg_62_62_struct_000056_spg62,12.0,0.0
CrystalFormer-alex20,formula_Tl2PbBr_gen_output0_spg_19_19_struct_000065_spg19_relaxed.cif,0.0033412315,-0.1429338492837562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2PbBr_gen_output0_spg_19_19_struct_000065_spg19_relaxed.cif,-0.3293987,Tl2PbBr_gen_output0_spg_19_19_struct_000065_spg19,4.0,1.0
CrystalFormer-alex20,formula_Th3Mg2Co_gen_output5_spg_63_63_struct_000085_spg63_relaxed.cif,0.001419127,-1.197311089361758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Mg2Co_gen_output5_spg_63_63_struct_000085_spg63_relaxed.cif,-0.117403224,Th3Mg2Co_gen_output5_spg_63_63_struct_000085_spg63,2.5,1.6072751268321592
CrystalFormer-alex20,formula_Th2Ni2Pt_gen_output1_spg_65_65_struct_000047_spg65_relaxed.cif,-0.0002815649,-0.1695063538898971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Ni2Pt_gen_output1_spg_65_65_struct_000047_spg65_relaxed.cif,-0.79718554,Th2Ni2Pt_gen_output1_spg_65_65_struct_000047_spg65,3.6,1.9595917942265426
CrystalFormer-alex20,formula_ThTcGe2Os_gen_output0_spg_119_119_struct_000225_spg119_relaxed.cif,0.0005120523,-1.1077038013586397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThTcGe2Os_gen_output0_spg_119_119_struct_000225_spg119_relaxed.cif,-0.47706443,ThTcGe2Os_gen_output0_spg_119_119_struct_000225_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_TlAgHg2_gen_output0_spg_160_160_struct_000194_spg160_relaxed.cif,-0.0010056496,-0.5850968651393069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TlAgHg2_gen_output0_spg_160_160_struct_000194_spg160_relaxed.cif,0.0619985,TlAgHg2_gen_output0_spg_160_160_struct_000194_spg160,6.0,3.6742346141747673
CrystalFormer-alex20,formula_TiAl_gen_output0_spg_19_19_struct_000121_spg19_relaxed.cif,-9.242818e-05,-0.1216159633889732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiAl_gen_output0_spg_19_19_struct_000121_spg19_relaxed.cif,-0.39140314,TiAl_gen_output0_spg_19_19_struct_000121_spg19,5.75,1.7853571071357126
CrystalFormer-alex20,formula_ThCd8_gen_output0_spg_137_137_struct_000056_spg137_relaxed.cif,-0.0018183552,-0.9202124269778632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCd8_gen_output0_spg_137_137_struct_000056_spg137_relaxed.cif,-0.10440339,ThCd8_gen_output0_spg_137_137_struct_000056_spg137,5.777777777777778,0.9162456945817024
CrystalFormer-alex20,formula_Th2NiPb_gen_output1_spg_62_62_struct_000049_spg62_relaxed.cif,0.0010205582,-7.098101788450485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2NiPb_gen_output1_spg_62_62_struct_000049_spg62_relaxed.cif,-0.46763483,Th2NiPb_gen_output1_spg_62_62_struct_000049_spg62,4.0,2.345207879911715
CrystalFormer-alex20,formula_Th5GaSe4_gen_output0_spg_87_87_struct_000013_spg87_relaxed.cif,-0.0002924353,7.07922781306045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5GaSe4_gen_output0_spg_87_87_struct_000013_spg87_relaxed.cif,-1.5153116,Th5GaSe4_gen_output0_spg_87_87_struct_000013_spg87,6.0,0.0
CrystalFormer-alex20,formula_ThZn3Co2_gen_output0_spg_191_191_struct_000140_spg191_relaxed.cif,-0.0016465373,-1.393944183826987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThZn3Co2_gen_output0_spg_191_191_struct_000140_spg191_relaxed.cif,-0.25344136,ThZn3Co2_gen_output0_spg_191_191_struct_000140_spg191,7.0,1.0
CrystalFormer-alex20,formula_ThZnAsSe_gen_output1_spg_129_129_struct_000060_spg129_relaxed.cif,-0.001379326,-0.746935969522822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThZnAsSe_gen_output1_spg_129_129_struct_000060_spg129_relaxed.cif,-0.98319983,ThZnAsSe_gen_output1_spg_129_129_struct_000060_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_Th(Sn3Ru2)2_gen_output1_spg_121_121_struct_000000_spg121_relaxed.cif,0.0012963787,-1.1701495200881329e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(Sn3Ru2)2_gen_output1_spg_121_121_struct_000000_spg121_relaxed.cif,-0.3467936,Th(Sn3Ru2)2_gen_output1_spg_121_121_struct_000000_spg121,5.454545454545454,2.270908363053963
CrystalFormer-alex20,formula_Tl2PbWO6_gen_output0_spg_14_14_struct_000059_spg14_relaxed.cif,-0.0011112988,-1.0225840497279929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2PbWO6_gen_output0_spg_14_14_struct_000059_spg14_relaxed.cif,-1.6074325,Tl2PbWO6_gen_output0_spg_14_14_struct_000059_spg14,4.2,4.354308211415448
CrystalFormer-alex20,formula_Tl3Cd3In_gen_output0_spg_176_176_struct_000068_spg176_relaxed.cif,-0.003351137,-0.3689332658002339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3Cd3In_gen_output0_spg_176_176_struct_000068_spg176_relaxed.cif,0.0064523965,Tl3Cd3In_gen_output0_spg_176_176_struct_000068_spg176,9.857142857142858,0.9897433186107869
CrystalFormer-alex20,formula_Th4Co3C_gen_output0_spg_9_9_struct_000003_spg9_relaxed.cif,0.00015680492,-0.021127924166035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Co3C_gen_output0_spg_9_9_struct_000003_spg9_relaxed.cif,-0.31803077,Th4Co3C_gen_output0_spg_9_9_struct_000003_spg9,2.75,1.6393596310755
CrystalFormer-alex20,formula_Tl2H8Cl_gen_output0_spg_1_1_struct_000170_spg1_relaxed.cif,0.99738646,-4.920461537365646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2H8Cl_gen_output0_spg_1_1_struct_000170_spg1_relaxed.cif,-0.0050041527,Tl2H8Cl_gen_output0_spg_1_1_struct_000170_spg1,1.5454545454545454,1.1570838237598051
CrystalFormer-alex20,formula_Tl(CuBr2)2_gen_output0_spg_111_111_struct_000050_spg111_relaxed.cif,1.0001022,-0.011622120251848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(CuBr2)2_gen_output0_spg_111_111_struct_000050_spg111_relaxed.cif,-0.5724281,Tl(CuBr2)2_gen_output0_spg_111_111_struct_000050_spg111,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Th5(TeRu)2_gen_output0_spg_64_64_struct_000034_spg64_relaxed.cif,-0.00015500188,1.4750231434788534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5(TeRu)2_gen_output0_spg_64_64_struct_000034_spg64_relaxed.cif,-0.8147404,Th5(TeRu)2_gen_output0_spg_64_64_struct_000034_spg64,5.555555555555555,2.454524670486058
CrystalFormer-alex20,formula_Ti3AlCoH4_gen_output0_spg_140_140_struct_000095_spg140_relaxed.cif,-0.0016298108,-26.301268081495603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3AlCoH4_gen_output0_spg_140_140_struct_000095_spg140_relaxed.cif,-0.0019023418,Ti3AlCoH4_gen_output0_spg_140_140_struct_000095_spg140,4.0,4.055175020198813
CrystalFormer-alex20,formula_ThTcGe2Rh_gen_output0_spg_119_119_struct_000012_spg119_relaxed.cif,0.00092796236,-5.8595708704649664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThTcGe2Rh_gen_output0_spg_119_119_struct_000012_spg119_relaxed.cif,-0.6784247,ThTcGe2Rh_gen_output0_spg_119_119_struct_000012_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Th5N4_gen_output0_spg_87_87_struct_000044_spg87_relaxed.cif,-0.00024398416,-5.980868936786486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5N4_gen_output0_spg_87_87_struct_000044_spg87_relaxed.cif,-1.5619506,Th5N4_gen_output0_spg_87_87_struct_000044_spg87,5.333333333333333,0.6666666666666666
CrystalFormer-alex20,formula_ThAlNi_gen_output0_spg_51_51_struct_000027_spg51_relaxed.cif,-0.0005037263,2.540193931204591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThAlNi_gen_output0_spg_51_51_struct_000027_spg51_relaxed.cif,-0.57417023,ThAlNi_gen_output0_spg_51_51_struct_000027_spg51,5.666666666666667,0.816496580927726
CrystalFormer-alex20,formula_Tl6Cd2In_gen_output0_spg_42_42_struct_000044_spg42_relaxed.cif,-0.0023241118,-1.4263482606936562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6Cd2In_gen_output0_spg_42_42_struct_000044_spg42_relaxed.cif,0.015080333,Tl6Cd2In_gen_output0_spg_42_42_struct_000044_spg42,7.333333333333333,1.0540925533894596
CrystalFormer-alex20,formula_TlAgHg6_gen_output0_spg_13_13_struct_000067_spg13_relaxed.cif,-0.0010431185,-0.3949129589191783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TlAgHg6_gen_output0_spg_13_13_struct_000067_spg13_relaxed.cif,-0.0020714551,TlAgHg6_gen_output0_spg_13_13_struct_000067_spg13,7.5,1.5
CrystalFormer-alex20,formula_Tl(CuCl3)2_gen_output7_spg_14_14_struct_000079_spg14_relaxed.cif,1.0043883,-1.0557148741551605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(CuCl3)2_gen_output7_spg_14_14_struct_000079_spg14_relaxed.cif,-0.99278975,Tl(CuCl3)2_gen_output7_spg_14_14_struct_000079_spg14,2.2222222222222223,1.314684396244359
CrystalFormer-alex20,formula_Th3Fe2_gen_output0_spg_161_161_struct_000118_spg161_relaxed.cif,0.00061931834,-0.405961281507049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Fe2_gen_output0_spg_161_161_struct_000118_spg161_relaxed.cif,-0.043796733,Th3Fe2_gen_output0_spg_161_161_struct_000118_spg161,2.4,0.48989794855663565
CrystalFormer-alex20,formula_Th3Cd_gen_output0_spg_25_25_struct_000071_spg25_relaxed.cif,0.00010741502,-0.0153660691334001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Cd_gen_output0_spg_25_25_struct_000071_spg25_relaxed.cif,-0.0821494,Th3Cd_gen_output0_spg_25_25_struct_000071_spg25,12.0,0.0
CrystalFormer-alex20,formula_Ti3GeH3_gen_output0_spg_198_198_struct_000167_spg198_relaxed.cif,-0.000827197,-4.073751215384834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3GeH3_gen_output0_spg_198_198_struct_000167_spg198_relaxed.cif,-0.5250895,Ti3GeH3_gen_output0_spg_198_198_struct_000167_spg198,3.0,0.0
CrystalFormer-alex20,formula_Th4ScTl5_gen_output5_spg_123_123_struct_000019_spg123_relaxed.cif,1.9676983e-05,-7.066532130010102e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4ScTl5_gen_output5_spg_123_123_struct_000019_spg123_relaxed.cif,-0.15899464,Th4ScTl5_gen_output5_spg_123_123_struct_000019_spg123,10.8,1.8330302779823362
CrystalFormer-alex20,formula_Th3Bi4_gen_output0_spg_122_122_struct_000221_spg122_relaxed.cif,-0.0014526471,4.0539734546139606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Bi4_gen_output0_spg_122_122_struct_000221_spg122_relaxed.cif,-0.6266031,Th3Bi4_gen_output0_spg_122_122_struct_000221_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Tl2(InHg)5_gen_output3_spg_8_8_struct_000093_spg8_relaxed.cif,-0.0013692603,-0.300221535959614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2(InHg)5_gen_output3_spg_8_8_struct_000093_spg8_relaxed.cif,-0.011811122,Tl2(InHg)5_gen_output3_spg_8_8_struct_000093_spg8,8.083333333333334,2.7525240941522906
CrystalFormer-alex20,formula_ThCu3H4_gen_output0_spg_223_223_struct_000064_spg223_relaxed.cif,0.0004056394,-2.610228588127921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCu3H4_gen_output0_spg_223_223_struct_000064_spg223_relaxed.cif,-0.2995903,ThCu3H4_gen_output0_spg_223_223_struct_000064_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_Tl2PbWF6_gen_output0_spg_59_59_struct_000004_spg59_relaxed.cif,1.0006077,-1.2438198230927855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2PbWF6_gen_output0_spg_59_59_struct_000004_spg59_relaxed.cif,-2.2877839,Tl2PbWF6_gen_output0_spg_59_59_struct_000004_spg59,3.2,2.7129319932501077
CrystalFormer-alex20,formula_ThHIrPb_gen_output3_spg_156_156_struct_000055_spg156_relaxed.cif,0.00121722,-1.0311172564181312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThHIrPb_gen_output3_spg_156_156_struct_000055_spg156_relaxed.cif,-0.5200394,ThHIrPb_gen_output3_spg_156_156_struct_000055_spg156,2.5,0.5
CrystalFormer-alex20,formula_ThIn_gen_output0_spg_51_51_struct_000059_spg51_relaxed.cif,0.00012154877,-5.7646134036545814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThIn_gen_output0_spg_51_51_struct_000059_spg51_relaxed.cif,-0.311112,ThIn_gen_output0_spg_51_51_struct_000059_spg51,12.0,0.0
CrystalFormer-alex20,formula_TiZnIn_gen_output1_spg_129_129_struct_000089_spg129_relaxed.cif,-0.0009121001,-1.5570937772558315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZnIn_gen_output1_spg_129_129_struct_000089_spg129_relaxed.cif,-0.13057902,TiZnIn_gen_output1_spg_129_129_struct_000089_spg129,9.333333333333334,0.4714045207910317
CrystalFormer-alex20,formula_Tl2Cd5Pd_gen_output12_spg_139_139_struct_000057_spg139_relaxed.cif,-0.0018066652,-0.5961376322252315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Cd5Pd_gen_output12_spg_139_139_struct_000057_spg139_relaxed.cif,-0.08661778,Tl2Cd5Pd_gen_output12_spg_139_139_struct_000057_spg139,10.0,2.0
CrystalFormer-alex20,formula_Th2Zn2HPt_gen_output0_spg_38_38_struct_000094_spg38_relaxed.cif,-0.00024511293,-9.992549557772168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Zn2HPt_gen_output0_spg_38_38_struct_000094_spg38_relaxed.cif,-0.61403227,Th2Zn2HPt_gen_output0_spg_38_38_struct_000094_spg38,4.666666666666667,2.2110831935702664
CrystalFormer-alex20,formula_Tl2CdPbSe4_gen_output1_spg_82_82_struct_000070_spg82_relaxed.cif,1.0011853,-0.7578631647147366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2CdPbSe4_gen_output1_spg_82_82_struct_000070_spg82_relaxed.cif,-0.61842024,Tl2CdPbSe4_gen_output1_spg_82_82_struct_000070_spg82,3.0,1.0
CrystalFormer-alex20,formula_Th3ScTl5_gen_output2_spg_193_193_struct_000091_spg193_relaxed.cif,8.85576e-05,-0.5419950338856857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3ScTl5_gen_output2_spg_193_193_struct_000091_spg193_relaxed.cif,-0.20843127,Th3ScTl5_gen_output2_spg_193_193_struct_000091_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_Th2GeAu3_gen_output0_spg_69_69_struct_000013_spg69_relaxed.cif,0.0020093285,-1.0106644177314923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2GeAu3_gen_output0_spg_69_69_struct_000013_spg69_relaxed.cif,-0.666196,Th2GeAu3_gen_output0_spg_69_69_struct_000013_spg69,6.166666666666667,4.487637339278754
CrystalFormer-alex20,formula_Ti3Ir_gen_output0_spg_223_223_struct_000001_spg223_relaxed.cif,-0.0008578673,-1.4748396344496157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3Ir_gen_output0_spg_223_223_struct_000001_spg223_relaxed.cif,-0.6200862,Ti3Ir_gen_output0_spg_223_223_struct_000001_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_TiZnIn4_gen_output0_spg_97_97_struct_000030_spg97_relaxed.cif,-0.0019644797,-1.3098985447876288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZnIn4_gen_output0_spg_97_97_struct_000030_spg97_relaxed.cif,-0.102355935,TiZnIn4_gen_output0_spg_97_97_struct_000030_spg97,7.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_TlBiPb2_gen_output0_spg_25_25_struct_000076_spg25_relaxed.cif,-0.001166109,-0.806753900163831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TlBiPb2_gen_output0_spg_25_25_struct_000076_spg25_relaxed.cif,-0.013779372,TlBiPb2_gen_output0_spg_25_25_struct_000076_spg25,12.0,0.0
CrystalFormer-alex20,formula_ThCdS2_gen_output2_spg_160_160_struct_000085_spg160_relaxed.cif,-0.0010717213,-1.3096454557737924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCdS2_gen_output2_spg_160_160_struct_000085_spg160_relaxed.cif,-1.8395194,ThCdS2_gen_output2_spg_160_160_struct_000085_spg160,6.0,3.6742346141747673
CrystalFormer-alex20,formula_ThBi2Rh3_gen_output5_spg_191_191_struct_000023_spg191_relaxed.cif,-0.00038493425,-2.073565803150015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThBi2Rh3_gen_output5_spg_191_191_struct_000023_spg191_relaxed.cif,-0.47239804,ThBi2Rh3_gen_output5_spg_191_191_struct_000023_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_ThGaIr2_gen_output11_spg_62_62_struct_000033_spg62_relaxed.cif,0.0020482913,-0.3904230985188038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThGaIr2_gen_output11_spg_62_62_struct_000033_spg62_relaxed.cif,-0.8535615,ThGaIr2_gen_output11_spg_62_62_struct_000033_spg62,5.75,3.2691742076555053
CrystalFormer-alex20,formula_ThCo5B2_gen_output1_spg_71_71_struct_000039_spg71_relaxed.cif,-0.000674814,-1.5767473678446906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCo5B2_gen_output1_spg_71_71_struct_000039_spg71_relaxed.cif,-0.35597625,ThCo5B2_gen_output1_spg_71_71_struct_000039_spg71,4.75,5.018714974971183
CrystalFormer-alex20,formula_TiCuPd2_gen_output13_spg_139_139_struct_000069_spg139_relaxed.cif,-0.0005181134,-8.954749985631841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiCuPd2_gen_output13_spg_139_139_struct_000069_spg139_relaxed.cif,-0.48537457,TiCuPd2_gen_output13_spg_139_139_struct_000069_spg139,12.0,0.0
CrystalFormer-alex20,formula_Tl(NiSb3)4_gen_output0_spg_204_204_struct_000032_spg204_relaxed.cif,-0.0010223091,-8.022046474236085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(NiSb3)4_gen_output0_spg_204_204_struct_000032_spg204_relaxed.cif,-0.27199134,Tl(NiSb3)4_gen_output0_spg_204_204_struct_000032_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Th4CoPt3_gen_output0_spg_25_25_struct_000024_spg25_relaxed.cif,0.0004741624,-0.1489620129146504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4CoPt3_gen_output0_spg_25_25_struct_000024_spg25_relaxed.cif,-0.9610683,Th4CoPt3_gen_output0_spg_25_25_struct_000024_spg25,7.25,1.1989578808281798
CrystalFormer-alex20,formula_ThInFe2_gen_output0_spg_51_51_struct_000041_spg51_relaxed.cif,0.0003700666,-8.076191296276948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThInFe2_gen_output0_spg_51_51_struct_000041_spg51_relaxed.cif,-0.13889667,ThInFe2_gen_output0_spg_51_51_struct_000041_spg51,4.0,1.8708286933869707
CrystalFormer-alex20,formula_ThSnPt2_gen_output0_spg_51_51_struct_000054_spg51_relaxed.cif,0.00048200786,-0.1728981282794204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThSnPt2_gen_output0_spg_51_51_struct_000054_spg51_relaxed.cif,-1.0045719,ThSnPt2_gen_output0_spg_51_51_struct_000054_spg51,6.25,2.8613807855648994
CrystalFormer-alex20,formula_Th2CdHg3_gen_output0_spg_69_69_struct_000005_spg69_relaxed.cif,-0.00079378486,-0.8730473679009082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2CdHg3_gen_output0_spg_69_69_struct_000005_spg69_relaxed.cif,-0.24309297,Th2CdHg3_gen_output0_spg_69_69_struct_000005_spg69,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Ti4SiNi_gen_output0_spg_97_97_struct_000008_spg97_relaxed.cif,-0.00054457784,-1.185075865185725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti4SiNi_gen_output0_spg_97_97_struct_000008_spg97_relaxed.cif,-0.55864704,Ti4SiNi_gen_output0_spg_97_97_struct_000008_spg97,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_ThCrPd_gen_output3_spg_62_62_struct_000050_spg62_relaxed.cif,0.0009520501,-1.59512096115384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCrPd_gen_output3_spg_62_62_struct_000050_spg62_relaxed.cif,-0.1603029,ThCrPd_gen_output3_spg_62_62_struct_000050_spg62,3.6666666666666665,1.247219128924647
CrystalFormer-alex20,formula_Th3FeN6_gen_output4_spg_148_148_struct_000005_spg148_relaxed.cif,0.99994886,-2.862166687899319e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3FeN6_gen_output4_spg_148_148_struct_000005_spg148_relaxed.cif,-1.3957723,Th3FeN6_gen_output4_spg_148_148_struct_000005_spg148,3.0,2.449489742783178
CrystalFormer-alex20,formula_Th(CuS)3_gen_output4_spg_148_148_struct_000049_spg148_relaxed.cif,0.9975953,-2.3970169449248344e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(CuS)3_gen_output4_spg_148_148_struct_000049_spg148_relaxed.cif,-1.1100675,Th(CuS)3_gen_output4_spg_148_148_struct_000049_spg148,4.285714285714286,0.6998542122237652
CrystalFormer-alex20,formula_Th2Sc(TlSe2)3_gen_output7_spg_12_12_struct_000031_spg12_relaxed.cif,1.0002173,-1.0643447168543997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Sc(TlSe2)3_gen_output7_spg_12_12_struct_000031_spg12_relaxed.cif,-1.4927816,Th2Sc(TlSe2)3_gen_output7_spg_12_12_struct_000031_spg12,4.5,1.5
CrystalFormer-alex20,formula_Th2Fe3Ge5_gen_output1_spg_72_72_struct_000012_spg72_relaxed.cif,-0.0003868267,-3.0012006806179485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Fe3Ge5_gen_output1_spg_72_72_struct_000012_spg72_relaxed.cif,-0.46447578,Th2Fe3Ge5_gen_output1_spg_72_72_struct_000012_spg72,6.2,3.515679166249389
CrystalFormer-alex20,formula_Tl4SbF10_gen_output0_spg_87_87_struct_000053_spg87_relaxed.cif,0.9997096,-3.214756099913969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4SbF10_gen_output0_spg_87_87_struct_000053_spg87_relaxed.cif,-2.308035,Tl4SbF10_gen_output0_spg_87_87_struct_000053_spg87,2.6666666666666665,2.0221001184137464
CrystalFormer-alex20,formula_ThSnTe_gen_output10_spg_139_139_struct_000046_spg139_relaxed.cif,0.0004819408,3.3730104422199084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThSnTe_gen_output10_spg_139_139_struct_000046_spg139_relaxed.cif,-1.0735298,ThSnTe_gen_output10_spg_139_139_struct_000046_spg139,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_ThGaPd_gen_output1_spg_44_44_struct_000039_spg44_relaxed.cif,6.553903e-05,-0.1076163090400714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThGaPd_gen_output1_spg_44_44_struct_000039_spg44_relaxed.cif,-0.802704,ThGaPd_gen_output1_spg_44_44_struct_000039_spg44,6.0,4.242640687119285
CrystalFormer-alex20,formula_Tl2CdGaTe4_gen_output0_spg_121_121_struct_000003_spg121_relaxed.cif,0.99818885,-0.6893145758071072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2CdGaTe4_gen_output0_spg_121_121_struct_000003_spg121_relaxed.cif,-0.32738787,Tl2CdGaTe4_gen_output0_spg_121_121_struct_000003_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_Tl6PbBr8_gen_output0_spg_147_147_struct_000103_spg147_relaxed.cif,1.0016325,-6.065930934752782e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6PbBr8_gen_output0_spg_147_147_struct_000103_spg147_relaxed.cif,-0.8701345,Tl6PbBr8_gen_output0_spg_147_147_struct_000103_spg147,3.6,1.4966629547095767
CrystalFormer-alex20,formula_Tl2GaTcO4_gen_output1_spg_31_31_struct_000047_spg31_relaxed.cif,-0.0012168027,-1.2864982481443843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2GaTcO4_gen_output1_spg_31_31_struct_000047_spg31_relaxed.cif,-1.6286321,Tl2GaTcO4_gen_output1_spg_31_31_struct_000047_spg31,2.75,0.82915619758885
CrystalFormer-alex20,formula_Tl2SnTe2_gen_output0_spg_66_66_struct_000008_spg66_relaxed.cif,1.001413,-0.499964419414394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2SnTe2_gen_output0_spg_66_66_struct_000008_spg66_relaxed.cif,-0.26247543,Tl2SnTe2_gen_output0_spg_66_66_struct_000008_spg66,4.4,0.4898979485566356
CrystalFormer-alex20,formula_Th4Sb3S_gen_output1_spg_65_65_struct_000058_spg65_relaxed.cif,-0.0010252334,-3.37405759427295e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Sb3S_gen_output1_spg_65_65_struct_000058_spg65_relaxed.cif,-1.2617695,Th4Sb3S_gen_output1_spg_65_65_struct_000058_spg65,5.25,0.82915619758885
CrystalFormer-alex20,formula_Th3CdP4_gen_output1_spg_65_65_struct_000061_spg65_relaxed.cif,-0.0004955977,-1.8260295197605842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3CdP4_gen_output1_spg_65_65_struct_000061_spg65_relaxed.cif,-1.21794,Th3CdP4_gen_output1_spg_65_65_struct_000061_spg65,6.0,0.0
CrystalFormer-alex20,formula_Th2(V2N)3_gen_output0_spg_167_167_struct_000089_spg167_relaxed.cif,-0.001940839,-3.0039798285776227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2(V2N)3_gen_output0_spg_167_167_struct_000089_spg167_relaxed.cif,-0.7978271,Th2(V2N)3_gen_output0_spg_167_167_struct_000089_spg167,1.6363636363636365,0.7713892158398701
CrystalFormer-alex20,formula_Tl3(Cd2Hg)2_gen_output0_spg_66_66_struct_000020_spg66_relaxed.cif,-0.0017071366,-0.7174142426315295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3(Cd2Hg)2_gen_output0_spg_66_66_struct_000020_spg66_relaxed.cif,-0.008722022,Tl3(Cd2Hg)2_gen_output0_spg_66_66_struct_000020_spg66,5.333333333333333,3.3665016461206925
CrystalFormer-alex20,formula_Tl3Cd5Hg_gen_output2_spg_193_193_struct_000080_spg193_relaxed.cif,-0.0018724203,-0.7731571581293437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3Cd5Hg_gen_output2_spg_193_193_struct_000080_spg193_relaxed.cif,-0.016054824,Tl3Cd5Hg_gen_output2_spg_193_193_struct_000080_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_TiS2_gen_output0_spg_59_59_struct_000062_spg59_relaxed.cif,0.9799478,-0.553157446752771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiS2_gen_output0_spg_59_59_struct_000062_spg59_relaxed.cif,-1.6021358,TiS2_gen_output0_spg_59_59_struct_000062_spg59,3.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_Tl2HgTe4As_gen_output0_spg_70_70_struct_000066_spg70_relaxed.cif,0.99959636,-0.5984650692948243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2HgTe4As_gen_output0_spg_70_70_struct_000066_spg70_relaxed.cif,-0.25406295,Tl2HgTe4As_gen_output0_spg_70_70_struct_000066_spg70,2.5,0.8660254037844386
CrystalFormer-alex20,formula_TiGaPt_gen_output5_spg_189_189_struct_000026_spg189_relaxed.cif,-0.0005751662,-1.623859915821387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiGaPt_gen_output5_spg_189_189_struct_000026_spg189_relaxed.cif,-0.83843005,TiGaPt_gen_output5_spg_189_189_struct_000026_spg189,8.0,2.943920288775949
CrystalFormer-alex20,formula_Th3In3Pt2_gen_output1_spg_189_189_struct_000032_spg189_relaxed.cif,1.0855496e-05,-1.1987589018090823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3In3Pt2_gen_output1_spg_189_189_struct_000032_spg189_relaxed.cif,-0.87588465,Th3In3Pt2_gen_output1_spg_189_189_struct_000032_spg189,6.0,1.9364916731037085
CrystalFormer-alex20,formula_Th6FeSe8_gen_output0_spg_147_147_struct_000052_spg147_relaxed.cif,0.00021547452,-0.3284371689253661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th6FeSe8_gen_output0_spg_147_147_struct_000052_spg147_relaxed.cif,-1.4771613,Th6FeSe8_gen_output0_spg_147_147_struct_000052_spg147,6.4,0.48989794855663554
CrystalFormer-alex20,formula_TiBeCuAs_gen_output6_spg_129_129_struct_000047_spg129_relaxed.cif,0.0003888458,-2.570458276457998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiBeCuAs_gen_output6_spg_129_129_struct_000047_spg129_relaxed.cif,-0.24825348,TiBeCuAs_gen_output6_spg_129_129_struct_000047_spg129,8.0,2.8284271247461903
CrystalFormer-alex20,formula_ThGa2Cu_gen_output1_spg_59_59_struct_000030_spg59_relaxed.cif,0.000463102,-1.0686669763813834e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThGa2Cu_gen_output1_spg_59_59_struct_000030_spg59_relaxed.cif,-0.4504188,ThGa2Cu_gen_output1_spg_59_59_struct_000030_spg59,6.5,2.0615528128088303
CrystalFormer-alex20,formula_Th(Ga3Cu2)2_gen_output3_spg_187_187_struct_000007_spg187_relaxed.cif,-0.0004150644,-7.240029007963644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(Ga3Cu2)2_gen_output3_spg_187_187_struct_000007_spg187_relaxed.cif,-0.28208625,Th(Ga3Cu2)2_gen_output3_spg_187_187_struct_000007_spg187,6.545454545454546,2.4995867427031855
CrystalFormer-alex20,formula_TiBePt2_gen_output4_spg_123_123_struct_000068_spg123_relaxed.cif,-0.0016940571,-1.481858617791851e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiBePt2_gen_output4_spg_123_123_struct_000068_spg123_relaxed.cif,-0.8539152,TiBePt2_gen_output4_spg_123_123_struct_000068_spg123,7.0,3.3166247903554
CrystalFormer-alex20,formula_Tl3VCl6_gen_output0_spg_146_146_struct_000085_spg146_relaxed.cif,0.001037553,-0.0372227597193072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3VCl6_gen_output0_spg_146_146_struct_000085_spg146_relaxed.cif,-1.4909009,Tl3VCl6_gen_output0_spg_146_146_struct_000085_spg146,3.0,2.449489742783178
CrystalFormer-alex20,formula_Ti2CS_gen_output1_spg_194_194_struct_000033_spg194_relaxed.cif,-0.0014374182,-1.5588635188483497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2CS_gen_output1_spg_194_194_struct_000033_spg194_relaxed.cif,-1.401496,Ti2CS_gen_output1_spg_194_194_struct_000033_spg194,4.5,1.5
CrystalFormer-alex20,formula_Th2SiPt_gen_output0_spg_11_11_struct_000043_spg11_relaxed.cif,3.7409365e-05,-4.804353027187864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2SiPt_gen_output0_spg_11_11_struct_000043_spg11_relaxed.cif,-0.9929153,Th2SiPt_gen_output0_spg_11_11_struct_000043_spg11,4.5,2.5
CrystalFormer-alex20,formula_TiCd3Se4_gen_output0_spg_215_215_struct_000020_spg215_relaxed.cif,0.999061,-9.42687593907562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiCd3Se4_gen_output0_spg_215_215_struct_000020_spg215_relaxed.cif,-0.9198524,TiCd3Se4_gen_output0_spg_215_215_struct_000020_spg215,4.0,0.0
CrystalFormer-alex20,formula_Th6PtPb2_gen_output6_spg_189_189_struct_000008_spg189_relaxed.cif,-0.00026405603,-7.338552873551754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th6PtPb2_gen_output6_spg_189_189_struct_000008_spg189_relaxed.cif,-0.46856824,Th6PtPb2_gen_output6_spg_189_189_struct_000008_spg189,5.666666666666667,2.748737083745107
CrystalFormer-alex20,formula_Ti4AlPd2Au_gen_output0_spg_55_55_struct_000045_spg55_relaxed.cif,0.00019424036,-2.367194153081696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti4AlPd2Au_gen_output0_spg_55_55_struct_000045_spg55_relaxed.cif,-0.48770142,Ti4AlPd2Au_gen_output0_spg_55_55_struct_000045_spg55,7.5,4.636809247747852
CrystalFormer-alex20,formula_ThCoSi2Tc_gen_output0_spg_119_119_struct_000021_spg119_relaxed.cif,0.0016572401,-0.0570813675207944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCoSi2Tc_gen_output0_spg_119_119_struct_000021_spg119_relaxed.cif,-0.7207655,ThCoSi2Tc_gen_output0_spg_119_119_struct_000021_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_TiBP2_gen_output0_spg_113_113_struct_000009_spg113_relaxed.cif,-0.00076784194,-4.862292917120369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiBP2_gen_output0_spg_113_113_struct_000009_spg113_relaxed.cif,-0.4253347,TiBP2_gen_output0_spg_113_113_struct_000009_spg113,3.0,1.0
CrystalFormer-alex20,formula_TiMnGa2Se5_gen_output0_spg_36_36_struct_000045_spg36_relaxed.cif,3.681332e-05,-0.6095835683771232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiMnGa2Se5_gen_output0_spg_36_36_struct_000045_spg36_relaxed.cif,-0.8673055,TiMnGa2Se5_gen_output0_spg_36_36_struct_000045_spg36,3.7777777777777777,1.030402055055078
CrystalFormer-alex20,formula_Tl3HgF4_gen_output0_spg_31_31_struct_000057_spg31_relaxed.cif,0.002412133,-1.6202307065692207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3HgF4_gen_output0_spg_31_31_struct_000057_spg31_relaxed.cif,-1.8129542,Tl3HgF4_gen_output0_spg_31_31_struct_000057_spg31,3.0,0.7071067811865476
CrystalFormer-alex20,formula_ThTiSb3_gen_output0_spg_57_57_struct_000006_spg57_relaxed.cif,-0.0011674464,-1.5311875931072237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThTiSb3_gen_output0_spg_57_57_struct_000006_spg57_relaxed.cif,-0.7652247,ThTiSb3_gen_output0_spg_57_57_struct_000006_spg57,5.8,2.5612496949731396
CrystalFormer-alex20,formula_Ti2MnNO3F_gen_output0_spg_40_40_struct_000044_spg40_relaxed.cif,0.024810538,-1.299171257951775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2MnNO3F_gen_output0_spg_40_40_struct_000044_spg40_relaxed.cif,-1.7137489,Ti2MnNO3F_gen_output0_spg_40_40_struct_000044_spg40,2.125,0.7806247497997998
CrystalFormer-alex20,formula_ThAl(ZnPd)2_gen_output2_spg_164_164_struct_000080_spg164_relaxed.cif,0.0012516268,-4.5665356009328056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThAl(ZnPd)2_gen_output2_spg_164_164_struct_000080_spg164_relaxed.cif,-0.6706157,ThAl(ZnPd)2_gen_output2_spg_164_164_struct_000080_spg164,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_Th2MgH_gen_output6_spg_129_129_struct_000066_spg129_relaxed.cif,-2.4009496e-05,-0.7655584889092364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2MgH_gen_output6_spg_129_129_struct_000066_spg129_relaxed.cif,-0.20273197,Th2MgH_gen_output6_spg_129_129_struct_000066_spg129,5.75,3.960744879438715
CrystalFormer-alex20,formula_Tl2CrTe4Au_gen_output0_spg_70_70_struct_000047_spg70_relaxed.cif,5.679205e-05,-0.1436550687336356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2CrTe4Au_gen_output0_spg_70_70_struct_000047_spg70_relaxed.cif,-0.36073792,Tl2CrTe4Au_gen_output0_spg_70_70_struct_000047_spg70,3.0,2.1213203435596424
CrystalFormer-alex20,formula_Tl2InBrCl4_gen_output0_spg_9_9_struct_000071_spg9_relaxed.cif,1.0011176,-0.1080171377270766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2InBrCl4_gen_output0_spg_9_9_struct_000071_spg9_relaxed.cif,-1.1379124,Tl2InBrCl4_gen_output0_spg_9_9_struct_000071_spg9,2.5,1.118033988749895
CrystalFormer-alex20,formula_Ti3Zn_gen_output0_spg_47_47_struct_000051_spg47_relaxed.cif,-0.00027313828,-1.841527989418089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3Zn_gen_output0_spg_47_47_struct_000051_spg47_relaxed.cif,-0.10858753,Ti3Zn_gen_output0_spg_47_47_struct_000051_spg47,12.0,0.0
CrystalFormer-alex20,formula_Tl2Cd2In_gen_output3_spg_127_127_struct_000052_spg127_relaxed.cif,-0.0022551976,-0.541487626345777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Cd2In_gen_output3_spg_127_127_struct_000052_spg127_relaxed.cif,-0.0007647574,Tl2Cd2In_gen_output3_spg_127_127_struct_000052_spg127,5.2,0.7483314773547882
CrystalFormer-alex20,formula_Ti2VGe6_gen_output0_spg_21_21_struct_000000_spg21_relaxed.cif,-0.0005550571,-0.0262132765182998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2VGe6_gen_output0_spg_21_21_struct_000000_spg21_relaxed.cif,-0.3574132,Ti2VGe6_gen_output0_spg_21_21_struct_000000_spg21,9.777777777777779,0.41573970964154905
CrystalFormer-alex20,formula_Tl3BrClO3_gen_output1_spg_7_7_struct_000054_spg7_relaxed.cif,1.0003147,-10.509642728020935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3BrClO3_gen_output1_spg_7_7_struct_000054_spg7_relaxed.cif,-0.77254665,Tl3BrClO3_gen_output1_spg_7_7_struct_000054_spg7,1.625,0.6959705453537527
CrystalFormer-alex20,formula_Tl(InI4)2_gen_output0_spg_147_147_struct_000040_spg147_relaxed.cif,0.9977944,-0.1903096030183066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(InI4)2_gen_output0_spg_147_147_struct_000040_spg147_relaxed.cif,-0.77717733,Tl(InI4)2_gen_output0_spg_147_147_struct_000040_spg147,2.0,1.7056057308448835
CrystalFormer-alex20,formula_Th2Sb_gen_output13_spg_139_139_struct_000040_spg139_relaxed.cif,-0.0013079718,-0.7408578668711822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Sb_gen_output13_spg_139_139_struct_000040_spg139_relaxed.cif,-0.72401464,Th2Sb_gen_output13_spg_139_139_struct_000040_spg139,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_Th2Tl3Ga_gen_output0_spg_69_69_struct_000031_spg69_relaxed.cif,0.0002956614,-0.6624180236329089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Tl3Ga_gen_output0_spg_69_69_struct_000031_spg69_relaxed.cif,-0.25593135,Th2Tl3Ga_gen_output0_spg_69_69_struct_000031_spg69,4.833333333333333,3.435921354681384
CrystalFormer-alex20,formula_Tl(CoSb3)4_gen_output1_spg_204_204_struct_000036_spg204_relaxed.cif,-0.00087666884,-1.4223936718502486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(CoSb3)4_gen_output1_spg_204_204_struct_000036_spg204_relaxed.cif,-0.24258779,Tl(CoSb3)4_gen_output1_spg_204_204_struct_000036_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Th4Rh_gen_output1_spg_9_9_struct_000009_spg9_relaxed.cif,1.1131167e-05,-0.0021797886442217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Rh_gen_output1_spg_9_9_struct_000009_spg9_relaxed.cif,-0.34544712,Th4Rh_gen_output1_spg_9_9_struct_000009_spg9,2.2,1.4696938456699067
CrystalFormer-alex20,formula_Ti3H3Pb_gen_output0_spg_223_223_struct_000006_spg223_relaxed.cif,-0.0010269508,-1.84635448651645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3H3Pb_gen_output0_spg_223_223_struct_000006_spg223_relaxed.cif,-0.43172917,Ti3H3Pb_gen_output0_spg_223_223_struct_000006_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_TiZn(InTe2)2_gen_output0_spg_10_10_struct_000292_spg10_relaxed.cif,-0.00089794025,-0.908694445885158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZn(InTe2)2_gen_output0_spg_10_10_struct_000292_spg10_relaxed.cif,-0.38791496,TiZn(InTe2)2_gen_output0_spg_10_10_struct_000292_spg10,4.5,1.5
CrystalFormer-alex20,formula_ThCoO4_gen_output0_spg_109_109_struct_000031_spg109_relaxed.cif,0.94850314,-6.950724767782616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCoO4_gen_output0_spg_109_109_struct_000031_spg109_relaxed.cif,-2.5127773,ThCoO4_gen_output0_spg_109_109_struct_000031_spg109,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_Tl2ReBr2Cl4O_gen_output2_spg_1_1_struct_000085_spg1_relaxed.cif,1.0002182,-0.077905550623482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2ReBr2Cl4O_gen_output2_spg_1_1_struct_000085_spg1_relaxed.cif,-1.0317218,Tl2ReBr2Cl4O_gen_output2_spg_1_1_struct_000085_spg1,1.5,1.5
CrystalFormer-alex20,formula_Th4HgOs_gen_output5_spg_15_15_struct_000019_spg15_relaxed.cif,0.00034239888,-0.158277636719501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4HgOs_gen_output5_spg_15_15_struct_000019_spg15_relaxed.cif,-0.27097633,Th4HgOs_gen_output5_spg_15_15_struct_000019_spg15,5.0,3.0
CrystalFormer-alex20,formula_ThCuCl5_gen_output3_spg_15_15_struct_000047_spg15_relaxed.cif,0.9986435,-1.4049933706206665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCuCl5_gen_output3_spg_15_15_struct_000047_spg15_relaxed.cif,-2.0488355,ThCuCl5_gen_output3_spg_15_15_struct_000047_spg15,2.2857142857142856,1.8294640678379563
CrystalFormer-alex20,formula_ThFeP_gen_output0_spg_109_109_struct_000076_spg109_relaxed.cif,0.00033585727,-1.013863568023287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThFeP_gen_output0_spg_109_109_struct_000076_spg109_relaxed.cif,-1.0845972,ThFeP_gen_output0_spg_109_109_struct_000076_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_ThCo3_gen_output9_spg_194_194_struct_000047_spg194_relaxed.cif,-0.0011314675,-0.9944730584426076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCo3_gen_output9_spg_194_194_struct_000047_spg194_relaxed.cif,-0.122630954,ThCo3_gen_output9_spg_194_194_struct_000047_spg194,7.5,2.598076211353316
CrystalFormer-alex20,formula_Th(ZnAu2)4_gen_output12_spg_139_139_struct_000034_spg139_relaxed.cif,0.00017619878,-6.346018429337597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(ZnAu2)4_gen_output12_spg_139_139_struct_000034_spg139_relaxed.cif,-0.36596847,Th(ZnAu2)4_gen_output12_spg_139_139_struct_000034_spg139,8.923076923076923,1.2686478848054341
CrystalFormer-alex20,formula_ThCo_gen_output0_spg_220_220_struct_000032_spg220_relaxed.cif,0.0012633577,-4.994582715101696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCo_gen_output0_spg_220_220_struct_000032_spg220_relaxed.cif,0.8463979,ThCo_gen_output0_spg_220_220_struct_000032_spg220,2.0,0.0
CrystalFormer-alex20,formula_Tl8SnAu2_gen_output0_spg_97_97_struct_000024_spg97_relaxed.cif,0.000966005,-0.6011778054586232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl8SnAu2_gen_output0_spg_97_97_struct_000024_spg97_relaxed.cif,0.035931468,Tl8SnAu2_gen_output0_spg_97_97_struct_000024_spg97,5.818181818181818,1.3360853142453697
CrystalFormer-alex20,formula_Th2GaIr6_gen_output6_spg_164_164_struct_000044_spg164_relaxed.cif,0.00088497996,-9.217125379501586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2GaIr6_gen_output6_spg_164_164_struct_000044_spg164_relaxed.cif,-0.7573552,Th2GaIr6_gen_output6_spg_164_164_struct_000044_spg164,6.0,1.632993161855452
CrystalFormer-alex20,formula_Ti2V2CrSi_gen_output0_spg_59_59_struct_000070_spg59_relaxed.cif,-0.0006043613,-7.034047411085471e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2V2CrSi_gen_output0_spg_59_59_struct_000070_spg59_relaxed.cif,-0.36964533,Ti2V2CrSi_gen_output0_spg_59_59_struct_000070_spg59,8.0,2.0
CrystalFormer-alex20,formula_ThTiAlSi2_gen_output0_spg_119_119_struct_000040_spg119_relaxed.cif,0.0006063506,-0.1022837425248935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThTiAlSi2_gen_output0_spg_119_119_struct_000040_spg119_relaxed.cif,-0.6736083,ThTiAlSi2_gen_output0_spg_119_119_struct_000040_spg119,5.2,1.4696938456699067
CrystalFormer-alex20,formula_Tl4CdInCl2_gen_output2_spg_5_5_struct_000076_spg5_relaxed.cif,0.008205455,-0.1135030355339439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4CdInCl2_gen_output2_spg_5_5_struct_000076_spg5_relaxed.cif,-0.58163714,Tl4CdInCl2_gen_output2_spg_5_5_struct_000076_spg5,4.75,2.537222891273055
CrystalFormer-alex20,formula_Tl6AgHg3_gen_output0_spg_146_146_struct_000187_spg146_relaxed.cif,-0.0003218539,-0.312033891061767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6AgHg3_gen_output0_spg_146_146_struct_000187_spg146_relaxed.cif,0.016692147,Tl6AgHg3_gen_output0_spg_146_146_struct_000187_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_Tl4IrBr2_gen_output0_spg_58_58_struct_000082_spg58_relaxed.cif,0.99954927,-1.2305522434968938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4IrBr2_gen_output0_spg_58_58_struct_000082_spg58_relaxed.cif,-0.29148763,Tl4IrBr2_gen_output0_spg_58_58_struct_000082_spg58,3.4285714285714284,3.063944369932459
CrystalFormer-alex20,formula_ThMnReN3_gen_output1_spg_11_11_struct_000057_spg11_relaxed.cif,-0.0013985187,-2.477998525132884e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThMnReN3_gen_output1_spg_11_11_struct_000057_spg11_relaxed.cif,-0.8399513,ThMnReN3_gen_output1_spg_11_11_struct_000057_spg11,3.1666666666666665,1.0671873729054746
CrystalFormer-alex20,formula_TiMo2W_gen_output6_spg_216_216_struct_000077_spg216_relaxed.cif,-0.00071640685,-1.6523499588645414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiMo2W_gen_output6_spg_216_216_struct_000077_spg216_relaxed.cif,-0.19964017,TiMo2W_gen_output6_spg_216_216_struct_000077_spg216,8.0,0.0
CrystalFormer-alex20,formula_ThCd_gen_output0_spg_129_129_struct_000180_spg129_relaxed.cif,-9.4819814e-05,-0.7378488924044041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCd_gen_output0_spg_129_129_struct_000180_spg129_relaxed.cif,-0.2020418,ThCd_gen_output0_spg_129_129_struct_000180_spg129,8.0,4.0
CrystalFormer-alex20,formula_ThRu2_gen_output0_spg_216_216_struct_000012_spg216_relaxed.cif,0.0005393997,-1.6296149143691286e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThRu2_gen_output0_spg_216_216_struct_000012_spg216_relaxed.cif,-0.3409145,ThRu2_gen_output0_spg_216_216_struct_000012_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_ThSiRu_gen_output3_spg_65_65_struct_000092_spg65_relaxed.cif,0.0016016699,-3.325339212888517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThSiRu_gen_output3_spg_65_65_struct_000092_spg65_relaxed.cif,-0.7776995,ThSiRu_gen_output3_spg_65_65_struct_000092_spg65,6.0,2.8284271247461903
CrystalFormer-alex20,formula_Tl3CdAu2_gen_output0_spg_3_3_struct_000023_spg3_relaxed.cif,0.00054508075,-0.5641380576127355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3CdAu2_gen_output0_spg_3_3_struct_000023_spg3_relaxed.cif,-0.02709581,Tl3CdAu2_gen_output0_spg_3_3_struct_000023_spg3,3.3333333333333335,0.7453559924999298
CrystalFormer-alex20,formula_TlAgBiTe3_gen_output1_spg_11_11_struct_000045_spg11_relaxed.cif,0.9980742,-0.0625239640819916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TlAgBiTe3_gen_output1_spg_11_11_struct_000045_spg11_relaxed.cif,-0.15645958,TlAgBiTe3_gen_output1_spg_11_11_struct_000045_spg11,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Th2Pt2Au_gen_output0_spg_127_127_struct_000026_spg127_relaxed.cif,0.0008347258,-0.5187965387241908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Pt2Au_gen_output0_spg_127_127_struct_000026_spg127_relaxed.cif,-1.0736433,Th2Pt2Au_gen_output0_spg_127_127_struct_000026_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_Th3Zn3Sb4_gen_output0_spg_220_220_struct_000052_spg220_relaxed.cif,0.013772473,-1.3822955298446836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Zn3Sb4_gen_output0_spg_220_220_struct_000052_spg220_relaxed.cif,-0.7068982,Th3Zn3Sb4_gen_output0_spg_220_220_struct_000052_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Ti2(TcIr)3_gen_output0_spg_47_47_struct_000053_spg47_relaxed.cif,-0.0009526536,-4.077135468063139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2(TcIr)3_gen_output0_spg_47_47_struct_000053_spg47_relaxed.cif,-0.41380864,Ti2(TcIr)3_gen_output0_spg_47_47_struct_000053_spg47,7.5,2.9154759474226504
CrystalFormer-alex20,formula_Tl3GeS4_gen_output1_spg_31_31_struct_000032_spg31_relaxed.cif,1.0009235,-2.656291751691485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3GeS4_gen_output1_spg_31_31_struct_000032_spg31_relaxed.cif,-0.6733197,Tl3GeS4_gen_output1_spg_31_31_struct_000032_spg31,2.25,1.299038105676658
CrystalFormer-alex20,formula_ThGa3Co_gen_output0_spg_107_107_struct_000172_spg107_relaxed.cif,-0.00013678893,-0.0427064797687163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThGa3Co_gen_output0_spg_107_107_struct_000172_spg107_relaxed.cif,-0.5038736,ThGa3Co_gen_output0_spg_107_107_struct_000172_spg107,5.2,5.564171097297423
CrystalFormer-alex20,formula_Tl3AgF4_gen_output0_spg_31_31_struct_000053_spg31_relaxed.cif,1.000365,-0.4968600258845299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3AgF4_gen_output0_spg_31_31_struct_000053_spg31_relaxed.cif,-1.7959734,Tl3AgF4_gen_output0_spg_31_31_struct_000053_spg31,2.875,1.5360257159305635
CrystalFormer-alex20,formula_TiZnIn2_gen_output2_spg_74_74_struct_000086_spg74_relaxed.cif,-0.00086411834,-1.8780234303220565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZnIn2_gen_output2_spg_74_74_struct_000086_spg74_relaxed.cif,-0.12535463,TiZnIn2_gen_output2_spg_74_74_struct_000086_spg74,5.5,4.5
CrystalFormer-alex20,formula_Th(Fe2C)2_gen_output1_spg_63_63_struct_000038_spg63_relaxed.cif,0.00030998886,-2.1891714237114748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(Fe2C)2_gen_output1_spg_63_63_struct_000038_spg63_relaxed.cif,-0.031301737,Th(Fe2C)2_gen_output1_spg_63_63_struct_000038_spg63,3.2857142857142856,0.6998542122237651
CrystalFormer-alex20,formula_Th9Mg2In3_gen_output4_spg_8_8_struct_000099_spg8_relaxed.cif,0.0002334714,-0.5974193237080295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th9Mg2In3_gen_output4_spg_8_8_struct_000099_spg8_relaxed.cif,-0.09951233,Th9Mg2In3_gen_output4_spg_8_8_struct_000099_spg8,7.928571428571429,3.127397039855662
CrystalFormer-alex20,formula_Tl3InHgCl4_gen_output1_spg_36_36_struct_000061_spg36_relaxed.cif,0.99076235,-0.3048408475225385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3InHgCl4_gen_output1_spg_36_36_struct_000061_spg36_relaxed.cif,-1.1113137,Tl3InHgCl4_gen_output1_spg_36_36_struct_000061_spg36,4.0,2.211083193570267
CrystalFormer-alex20,formula_Ti3H3Rh_gen_output0_spg_223_223_struct_000019_spg223_relaxed.cif,-0.00036088005,-5.116742939447073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3H3Rh_gen_output0_spg_223_223_struct_000019_spg223_relaxed.cif,-0.6036465,Ti3H3Rh_gen_output0_spg_223_223_struct_000019_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_Ti6SiPt_gen_output0_spg_200_200_struct_000010_spg200_relaxed.cif,-0.001735691,-1.806808959046455e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti6SiPt_gen_output0_spg_200_200_struct_000010_spg200_relaxed.cif,-0.55366516,Ti6SiPt_gen_output0_spg_200_200_struct_000010_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_TiTlInCl6_gen_output0_spg_163_163_struct_000062_spg163_relaxed.cif,0.9984237,-0.0149772184776136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiTlInCl6_gen_output0_spg_163_163_struct_000062_spg163_relaxed.cif,-1.686142,TiTlInCl6_gen_output0_spg_163_163_struct_000062_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_Th6ScTl5_gen_output1_spg_71_71_struct_000017_spg71_relaxed.cif,0.0003845878,-1.0191122028132337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th6ScTl5_gen_output1_spg_71_71_struct_000017_spg71_relaxed.cif,-0.15255031,Th6ScTl5_gen_output1_spg_71_71_struct_000017_spg71,12.0,0.0
CrystalFormer-alex20,formula_Th2ZnIr_gen_output1_spg_11_11_struct_000054_spg11_relaxed.cif,0.00082325935,-6.305299611749333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2ZnIr_gen_output1_spg_11_11_struct_000054_spg11_relaxed.cif,-0.6619922,Th2ZnIr_gen_output1_spg_11_11_struct_000054_spg11,6.25,0.4330127018922193
CrystalFormer-alex20,formula_Tl2ZnHg3_gen_output0_spg_72_72_struct_000071_spg72_relaxed.cif,-0.00154588,-0.4144239651559379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2ZnHg3_gen_output0_spg_72_72_struct_000071_spg72_relaxed.cif,0.0067832023,Tl2ZnHg3_gen_output0_spg_72_72_struct_000071_spg72,5.0,2.449489742783178
CrystalFormer-alex20,formula_ThCoB_gen_output0_spg_70_70_struct_000086_spg70_relaxed.cif,-0.00020829588,-3.55385545767327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCoB_gen_output0_spg_70_70_struct_000086_spg70_relaxed.cif,-0.43704018,ThCoB_gen_output0_spg_70_70_struct_000086_spg70,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Th3Ru2_gen_output0_spg_43_43_struct_000017_spg43_relaxed.cif,0.0015214644,-0.4865309941129909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Ru2_gen_output0_spg_43_43_struct_000017_spg43_relaxed.cif,-0.44016695,Th3Ru2_gen_output0_spg_43_43_struct_000017_spg43,4.0,0.0
CrystalFormer-alex20,formula_TiMnVGaO6_gen_output0_spg_1_1_struct_000104_spg1_relaxed.cif,0.99932826,-0.4863475324007896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiMnVGaO6_gen_output0_spg_1_1_struct_000104_spg1_relaxed.cif,-2.677206,TiMnVGaO6_gen_output0_spg_1_1_struct_000104_spg1,3.4,1.4966629547095767
CrystalFormer-alex20,formula_TiV2Cr(HgSe4)2_gen_output1_spg_5_5_struct_000092_spg5_relaxed.cif,0.042929426,-1.1556089717181457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiV2Cr(HgSe4)2_gen_output1_spg_5_5_struct_000092_spg5_relaxed.cif,-0.70407104,TiV2Cr(HgSe4)2_gen_output1_spg_5_5_struct_000092_spg5,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ti4ZnRh2_gen_output0_spg_43_43_struct_000042_spg43_relaxed.cif,-0.0015913174,-1.8198611711316337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti4ZnRh2_gen_output0_spg_43_43_struct_000042_spg43_relaxed.cif,-0.5607935,Ti4ZnRh2_gen_output0_spg_43_43_struct_000042_spg43,7.428571428571429,2.0603150145508513
CrystalFormer-alex20,formula_Tl12Cd2Hg5_gen_output1_spg_12_12_struct_000070_spg12_relaxed.cif,-0.0005128421,-0.119644168840418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl12Cd2Hg5_gen_output1_spg_12_12_struct_000070_spg12_relaxed.cif,-0.011373669,Tl12Cd2Hg5_gen_output1_spg_12_12_struct_000070_spg12,6.315789473684211,2.249037959918052
CrystalFormer-alex20,formula_Tl2Cd_gen_output4_spg_156_156_struct_000028_spg156_relaxed.cif,-0.0028382987,-0.0090251498175281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Cd_gen_output4_spg_156_156_struct_000028_spg156_relaxed.cif,0.011474952,Tl2Cd_gen_output4_spg_156_156_struct_000028_spg156,12.0,0.0
CrystalFormer-alex20,formula_Th2H3_gen_output3_spg_227_227_struct_000095_spg227_relaxed.cif,0.00021916628,-7.183113923557059e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2H3_gen_output3_spg_227_227_struct_000095_spg227_relaxed.cif,-0.57296884,Th2H3_gen_output3_spg_227_227_struct_000095_spg227,4.8,0.9797958971132713
CrystalFormer-alex20,formula_ThCdRh_gen_output2_spg_74_74_struct_000080_spg74_relaxed.cif,-0.0032595769,-1.6677131655616195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCdRh_gen_output2_spg_74_74_struct_000080_spg74_relaxed.cif,-0.49365237,ThCdRh_gen_output2_spg_74_74_struct_000080_spg74,2.6666666666666665,1.699673171197595
CrystalFormer-alex20,formula_Tl(HgI2)3_gen_output0_spg_146_146_struct_000089_spg146_relaxed.cif,0.99718213,-0.0629654701941882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(HgI2)3_gen_output0_spg_146_146_struct_000089_spg146_relaxed.cif,-0.35589635,Tl(HgI2)3_gen_output0_spg_146_146_struct_000089_spg146,2.4,1.9595917942265422
CrystalFormer-alex20,formula_Ti3PdC_gen_output9_spg_63_63_struct_000059_spg63_relaxed.cif,-0.0020372123,-2.101679421849921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3PdC_gen_output9_spg_63_63_struct_000059_spg63_relaxed.cif,-0.68043196,Ti3PdC_gen_output9_spg_63_63_struct_000059_spg63,3.6,1.9595917942265426
CrystalFormer-alex20,formula_ThFe2Co2B_gen_output1_spg_8_8_struct_000065_spg8_relaxed.cif,-0.00051977485,-0.0290935911888201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThFe2Co2B_gen_output1_spg_8_8_struct_000065_spg8_relaxed.cif,-0.26578954,ThFe2Co2B_gen_output1_spg_8_8_struct_000065_spg8,1.8333333333333333,0.8975274678557507
CrystalFormer-alex20,formula_Th2ScPaN4_gen_output0_spg_10_10_struct_000239_spg10_relaxed.cif,0.0011893138,-7.856783387070648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2ScPaN4_gen_output0_spg_10_10_struct_000239_spg10_relaxed.cif,-1.8186735,Th2ScPaN4_gen_output0_spg_10_10_struct_000239_spg10,4.75,1.299038105676658
CrystalFormer-alex20,formula_Th4RuRh3_gen_output0_spg_47_47_struct_000062_spg47_relaxed.cif,0.00051946566,-1.9461116132743643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4RuRh3_gen_output0_spg_47_47_struct_000062_spg47_relaxed.cif,-0.80901325,Th4RuRh3_gen_output0_spg_47_47_struct_000062_spg47,8.0,0.0
CrystalFormer-alex20,formula_Ti2CuS4_gen_output0_spg_227_227_struct_000020_spg227_relaxed.cif,5.5041164e-05,5.19511269185263e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2CuS4_gen_output0_spg_227_227_struct_000020_spg227_relaxed.cif,-1.4436198,Ti2CuS4_gen_output0_spg_227_227_struct_000020_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_Ti9V2Ge5_gen_output2_spg_38_38_struct_000080_spg38_relaxed.cif,-0.0008543208,8.142421686895731e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti9V2Ge5_gen_output2_spg_38_38_struct_000080_spg38_relaxed.cif,-0.53370464,Ti9V2Ge5_gen_output2_spg_38_38_struct_000080_spg38,6.8125,2.1277555663186503
CrystalFormer-alex20,formula_ThCoRu3_gen_output1_spg_31_31_struct_000042_spg31_relaxed.cif,-0.00079680234,-0.042388225955871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCoRu3_gen_output1_spg_31_31_struct_000042_spg31_relaxed.cif,-0.14791867,ThCoRu3_gen_output1_spg_31_31_struct_000042_spg31,6.8,3.124099870362662
CrystalFormer-alex20,formula_Tl2AgHgS6_gen_output5_spg_15_15_struct_000097_spg15_relaxed.cif,0.9993509,-1.6341890160233292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2AgHgS6_gen_output5_spg_15_15_struct_000097_spg15_relaxed.cif,-0.44386312,Tl2AgHgS6_gen_output5_spg_15_15_struct_000097_spg15,2.0,1.3416407864998738
CrystalFormer-alex20,formula_Th5GaIr2_gen_output3_spg_140_140_struct_000028_spg140_relaxed.cif,0.000757426,-1.0090929010078101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5GaIr2_gen_output3_spg_140_140_struct_000028_spg140_relaxed.cif,-0.6675136,Th5GaIr2_gen_output3_spg_140_140_struct_000028_spg140,6.5,2.23606797749979
CrystalFormer-alex20,formula_Th4Mg_gen_output1_spg_11_11_struct_000072_spg11_relaxed.cif,0.0013045929,-5.1019114672929234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Mg_gen_output1_spg_11_11_struct_000072_spg11_relaxed.cif,0.016912729,Th4Mg_gen_output1_spg_11_11_struct_000072_spg11,12.0,0.0
CrystalFormer-alex20,formula_Th3Mg_gen_output0_spg_55_55_struct_000042_spg55_relaxed.cif,0.0010812841,-7.607754106292191e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Mg_gen_output0_spg_55_55_struct_000042_spg55_relaxed.cif,0.019084588,Th3Mg_gen_output0_spg_55_55_struct_000042_spg55,12.0,0.0
CrystalFormer-alex20,formula_Tl2CdSe5_gen_output0_spg_9_9_struct_000070_spg9_relaxed.cif,1.0006989,-0.0466748711264177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2CdSe5_gen_output0_spg_9_9_struct_000070_spg9_relaxed.cif,-0.5147432,Tl2CdSe5_gen_output0_spg_9_9_struct_000070_spg9,2.25,0.9682458365518543
CrystalFormer-alex20,formula_Tl2ZnCdHg2_gen_output0_spg_26_26_struct_000074_spg26_relaxed.cif,-0.001389131,-0.0124424831309604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2ZnCdHg2_gen_output0_spg_26_26_struct_000074_spg26_relaxed.cif,-0.0041270256,Tl2ZnCdHg2_gen_output0_spg_26_26_struct_000074_spg26,5.333333333333333,3.5433819375782165
CrystalFormer-alex20,formula_Tl5Hg_gen_output3_spg_65_65_struct_000065_spg65_relaxed.cif,-3.4809113e-05,-7.258050153009566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl5Hg_gen_output3_spg_65_65_struct_000065_spg65_relaxed.cif,0.010934994,Tl5Hg_gen_output3_spg_65_65_struct_000065_spg65,8.0,0.0
CrystalFormer-alex20,formula_Ti2P2W_gen_output1_spg_127_127_struct_000067_spg127_relaxed.cif,-0.00092170015,-1.3711122647342685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2P2W_gen_output1_spg_127_127_struct_000067_spg127_relaxed.cif,-1.0028255,Ti2P2W_gen_output1_spg_127_127_struct_000067_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_Ti2IrOs_gen_output0_spg_59_59_struct_000031_spg59_relaxed.cif,-0.0011688322,-0.6725769512695057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2IrOs_gen_output0_spg_59_59_struct_000031_spg59_relaxed.cif,-0.8426672,Ti2IrOs_gen_output0_spg_59_59_struct_000031_spg59,8.0,0.0
CrystalFormer-alex20,formula_Th4Al12Ga_gen_output0_spg_229_229_struct_000057_spg229_relaxed.cif,0.0010936558,-1.4020346960737702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Al12Ga_gen_output0_spg_229_229_struct_000057_spg229_relaxed.cif,-0.3493614,Th4Al12Ga_gen_output0_spg_229_229_struct_000057_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_Th(Tc3P2)2_gen_output2_spg_187_187_struct_000019_spg187_relaxed.cif,0.0006239116,-0.8724720473076574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(Tc3P2)2_gen_output2_spg_187_187_struct_000019_spg187_relaxed.cif,-0.6921625,Th(Tc3P2)2_gen_output2_spg_187_187_struct_000019_spg187,6.0,2.335496832484569
CrystalFormer-alex20,formula_Th2(FeB2)3_gen_output4_spg_164_164_struct_000087_spg164_relaxed.cif,-0.00023071468,-2.0911009162170706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2(FeB2)3_gen_output4_spg_164_164_struct_000087_spg164_relaxed.cif,-0.25079232,Th2(FeB2)3_gen_output4_spg_164_164_struct_000087_spg164,4.0,3.0451153135353137
CrystalFormer-alex20,formula_Ti5CuPd6_gen_output2_spg_71_71_struct_000029_spg71_relaxed.cif,-0.00033623725,-8.15527591395018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti5CuPd6_gen_output2_spg_71_71_struct_000029_spg71_relaxed.cif,-0.5714269,Ti5CuPd6_gen_output2_spg_71_71_struct_000029_spg71,12.0,0.0
CrystalFormer-alex20,formula_ThFe2_gen_output4_spg_74_74_struct_000028_spg74_relaxed.cif,0.0017768741,-5.5799687161260415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThFe2_gen_output4_spg_74_74_struct_000028_spg74_relaxed.cif,-0.022718817,ThFe2_gen_output4_spg_74_74_struct_000028_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Ti3Rh_gen_output0_spg_223_223_struct_000029_spg223_relaxed.cif,-0.0005374998,-4.728365175645764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3Rh_gen_output0_spg_223_223_struct_000029_spg223_relaxed.cif,-0.4647601,Ti3Rh_gen_output0_spg_223_223_struct_000029_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_TiAsO5_gen_output1_spg_4_4_struct_000049_spg4_relaxed.cif,0.9970734,-1.178136647121656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiAsO5_gen_output1_spg_4_4_struct_000049_spg4_relaxed.cif,-1.9255568,TiAsO5_gen_output1_spg_4_4_struct_000049_spg4,2.0,0.9258200997725514
CrystalFormer-alex20,formula_Th2Zn7Ga_gen_output0_spg_115_115_struct_000006_spg115_relaxed.cif,-0.00037758797,-6.253548701928942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Zn7Ga_gen_output0_spg_115_115_struct_000006_spg115_relaxed.cif,-0.3268039,Th2Zn7Ga_gen_output0_spg_115_115_struct_000006_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_ThH3Ru_gen_output9_spg_63_63_struct_000041_spg63_relaxed.cif,-0.0006205775,-11.217125325070857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThH3Ru_gen_output9_spg_63_63_struct_000041_spg63_relaxed.cif,-0.5680758,ThH3Ru_gen_output9_spg_63_63_struct_000041_spg63,3.0,3.03315017762062
CrystalFormer-alex20,formula_Tl4WSe4_gen_output0_spg_137_137_struct_000026_spg137_relaxed.cif,1.0022761,-0.1756643618817705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4WSe4_gen_output0_spg_137_137_struct_000026_spg137_relaxed.cif,-0.5725802,Tl4WSe4_gen_output0_spg_137_137_struct_000026_spg137,3.5555555555555554,2.362254625052144
CrystalFormer-alex20,formula_Th(Mg5Ga)2_gen_output0_spg_69_69_struct_000028_spg69_relaxed.cif,0.00021933019,-1.5382221398568856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(Mg5Ga)2_gen_output0_spg_69_69_struct_000028_spg69_relaxed.cif,-0.088730425,Th(Mg5Ga)2_gen_output0_spg_69_69_struct_000028_spg69,8.923076923076923,2.3684314335908696
CrystalFormer-alex20,formula_TlBrCl2_gen_output0_spg_6_6_struct_000036_spg6_relaxed.cif,0.9998349,-0.9859549500761784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TlBrCl2_gen_output0_spg_6_6_struct_000036_spg6_relaxed.cif,-0.9130964,TlBrCl2_gen_output0_spg_6_6_struct_000036_spg6,3.0,1.0
CrystalFormer-alex20,formula_Tl(InBi)2_gen_output0_spg_83_83_struct_000003_spg83_relaxed.cif,-5.3476542e-05,-0.3700161684287216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(InBi)2_gen_output0_spg_83_83_struct_000003_spg83_relaxed.cif,-0.023582458,Tl(InBi)2_gen_output0_spg_83_83_struct_000003_spg83,11.2,0.9797958971132712
CrystalFormer-alex20,formula_Th4IrPt_gen_output0_spg_124_124_struct_000017_spg124_relaxed.cif,-0.00050333515,-1.0187868255261257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4IrPt_gen_output0_spg_124_124_struct_000017_spg124_relaxed.cif,-0.6974449,Th4IrPt_gen_output0_spg_124_124_struct_000017_spg124,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Th5Ru3_gen_output1_spg_193_193_struct_000083_spg193_relaxed.cif,0.0003031902,-0.7771398570821678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5Ru3_gen_output1_spg_193_193_struct_000083_spg193_relaxed.cif,-0.4538151,Th5Ru3_gen_output1_spg_193_193_struct_000083_spg193,3.5,2.598076211353316
CrystalFormer-alex20,formula_ThFe4B3_gen_output0_spg_6_6_struct_000071_spg6_relaxed.cif,-0.00080023706,-3.020996785971622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThFe4B3_gen_output0_spg_6_6_struct_000071_spg6_relaxed.cif,-0.34124833,ThFe4B3_gen_output0_spg_6_6_struct_000071_spg6,3.875,2.315032397181517
CrystalFormer-alex20,formula_Ti3WSe8_gen_output2_spg_12_12_struct_000043_spg12_relaxed.cif,-0.00036541745,-1.5321171108437144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3WSe8_gen_output2_spg_12_12_struct_000043_spg12_relaxed.cif,-1.3042332,Ti3WSe8_gen_output2_spg_12_12_struct_000043_spg12,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Tl(CuAu)2_gen_output3_spg_127_127_struct_000038_spg127_relaxed.cif,0.0004676096,-0.8967377675626429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(CuAu)2_gen_output3_spg_127_127_struct_000038_spg127_relaxed.cif,0.0562803,Tl(CuAu)2_gen_output3_spg_127_127_struct_000038_spg127,8.0,3.03315017762062
CrystalFormer-alex20,formula_Th2Zn3Cd_gen_output0_spg_69_69_struct_000018_spg69_relaxed.cif,-0.00036366284,-1.8843230563520632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Zn3Cd_gen_output0_spg_69_69_struct_000018_spg69_relaxed.cif,-0.28964004,Th2Zn3Cd_gen_output0_spg_69_69_struct_000018_spg69,6.5,4.958158260214505
CrystalFormer-alex20,formula_ThGaSiN_gen_output15_spg_166_166_struct_000074_spg166_relaxed.cif,0.0009297766,-0.0080264791353441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThGaSiN_gen_output15_spg_166_166_struct_000074_spg166_relaxed.cif,-1.0757915,ThGaSiN_gen_output15_spg_166_166_struct_000074_spg166,4.0,0.0
CrystalFormer-alex20,formula_Ti3Cu3WCl8_gen_output0_spg_174_174_struct_000044_spg174_relaxed.cif,1.0032731,-4.681643689957772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3Cu3WCl8_gen_output0_spg_174_174_struct_000044_spg174_relaxed.cif,-1.2568398,Ti3Cu3WCl8_gen_output0_spg_174_174_struct_000044_spg174,4.666666666666667,2.890597785157173
CrystalFormer-alex20,formula_ThZnS3_gen_output0_spg_40_40_struct_000007_spg40_relaxed.cif,0.99902666,-0.2456580512114862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThZnS3_gen_output0_spg_40_40_struct_000007_spg40_relaxed.cif,-1.8253926,ThZnS3_gen_output0_spg_40_40_struct_000007_spg40,2.8,1.9390719429665315
CrystalFormer-alex20,formula_Ti6ReMo5_gen_output3_spg_65_65_struct_000013_spg65_relaxed.cif,-0.00074280053,-1.2946483490020386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti6ReMo5_gen_output3_spg_65_65_struct_000013_spg65_relaxed.cif,-0.24303314,Ti6ReMo5_gen_output3_spg_65_65_struct_000013_spg65,8.0,0.0
CrystalFormer-alex20,formula_ThBiPd_gen_output1_spg_186_186_struct_000027_spg186_relaxed.cif,0.00026199222,-1.0115084963115506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThBiPd_gen_output1_spg_186_186_struct_000027_spg186_relaxed.cif,-0.75561893,ThBiPd_gen_output1_spg_186_186_struct_000027_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ti2CoO6_gen_output0_spg_121_121_struct_000191_spg121_relaxed.cif,-0.0014962256,-8.324829997081302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2CoO6_gen_output0_spg_121_121_struct_000191_spg121_relaxed.cif,-1.8668535,Ti2CoO6_gen_output0_spg_121_121_struct_000191_spg121,2.6666666666666665,1.4907119849998598
CrystalFormer-alex20,formula_Th2TiSiN5_gen_output2_spg_36_36_struct_000016_spg36_relaxed.cif,1.0012448,-0.0239293335191867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2TiSiN5_gen_output2_spg_36_36_struct_000016_spg36_relaxed.cif,-1.70729,Th2TiSiN5_gen_output2_spg_36_36_struct_000016_spg36,2.6666666666666665,2.054804667656326
CrystalFormer-alex20,formula_Th3(GaPd)4_gen_output0_spg_2_2_struct_000008_spg2_relaxed.cif,0.00048474595,-0.6869596485877921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3(GaPd)4_gen_output0_spg_2_2_struct_000008_spg2_relaxed.cif,-0.79527235,Th3(GaPd)4_gen_output0_spg_2_2_struct_000008_spg2,5.636363636363637,3.3103893556423865
CrystalFormer-alex20,formula_ThZn5Fe7_gen_output1_spg_44_44_struct_000027_spg44_relaxed.cif,0.00014807284,-0.8227708515543917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThZn5Fe7_gen_output1_spg_44_44_struct_000027_spg44_relaxed.cif,-0.06731053,ThZn5Fe7_gen_output1_spg_44_44_struct_000027_spg44,6.384615384615385,4.76426540529293
CrystalFormer-alex20,formula_Ti5In2Ge_gen_output0_spg_140_140_struct_000164_spg140_relaxed.cif,-0.0011035427,-1.1976614457245085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti5In2Ge_gen_output0_spg_140_140_struct_000164_spg140_relaxed.cif,-0.26894695,Ti5In2Ge_gen_output0_spg_140_140_struct_000164_spg140,8.25,1.0897247358851685
CrystalFormer-alex20,formula_ThTc2PC_gen_output4_spg_63_63_struct_000026_spg63_relaxed.cif,0.0003669709,-1.839380174336848e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThTc2PC_gen_output4_spg_63_63_struct_000026_spg63_relaxed.cif,-0.6495845,ThTc2PC_gen_output4_spg_63_63_struct_000026_spg63,2.8,1.9390719429665317
CrystalFormer-alex20,formula_ThWN3_gen_output0_spg_161_161_struct_000034_spg161_relaxed.cif,-0.00010526553,-0.7974252534118852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThWN3_gen_output0_spg_161_161_struct_000034_spg161_relaxed.cif,-1.3167733,ThWN3_gen_output0_spg_161_161_struct_000034_spg161,3.0,1.5491933384829668
CrystalFormer-alex20,formula_Th3Se4_gen_output0_spg_220_220_struct_000036_spg220_relaxed.cif,-0.0006171167,-7.490062697767635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Se4_gen_output0_spg_220_220_struct_000036_spg220_relaxed.cif,-1.7159054,Th3Se4_gen_output0_spg_220_220_struct_000036_spg220,8.571428571428571,0.49487165930539345
CrystalFormer-alex20,formula_Th5SnSe4_gen_output0_spg_87_87_struct_000038_spg87_relaxed.cif,0.00069858134,-1.2552208557261896e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5SnSe4_gen_output0_spg_87_87_struct_000038_spg87_relaxed.cif,-1.5602049,Th5SnSe4_gen_output0_spg_87_87_struct_000038_spg87,6.0,0.0
CrystalFormer-alex20,formula_Tl6AgHg9_gen_output0_spg_87_87_struct_000093_spg87_relaxed.cif,-9.902194e-05,-0.264840946778231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6AgHg9_gen_output0_spg_87_87_struct_000093_spg87_relaxed.cif,-0.04087074,Tl6AgHg9_gen_output0_spg_87_87_struct_000093_spg87,5.5,1.8708286933869707
CrystalFormer-alex20,formula_ThCoSi_gen_output0_spg_198_198_struct_000006_spg198_relaxed.cif,0.00081592053,-8.17354354890621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCoSi_gen_output0_spg_198_198_struct_000006_spg198_relaxed.cif,-0.7195798,ThCoSi_gen_output0_spg_198_198_struct_000006_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_Tl9In2_gen_output0_spg_162_162_struct_000053_spg162_relaxed.cif,-0.00072648004,-5.277526969549407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl9In2_gen_output0_spg_162_162_struct_000053_spg162_relaxed.cif,0.03612049,Tl9In2_gen_output0_spg_162_162_struct_000053_spg162,10.909090909090908,0.9958591954639384
CrystalFormer-alex20,formula_Th(CoSb3)4_gen_output0_spg_204_204_struct_000048_spg204_relaxed.cif,-0.0009099394,-2.0420754102207701e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(CoSb3)4_gen_output0_spg_204_204_struct_000048_spg204_relaxed.cif,-0.40039694,Th(CoSb3)4_gen_output0_spg_204_204_struct_000048_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Th4CoOs2Ru_gen_output0_spg_31_31_struct_000060_spg31_relaxed.cif,8.8658184e-05,-6.61908994133857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4CoOs2Ru_gen_output0_spg_31_31_struct_000060_spg31_relaxed.cif,-0.37890744,Th4CoOs2Ru_gen_output0_spg_31_31_struct_000060_spg31,7.0,1.0
CrystalFormer-alex20,formula_ThIn2Bi5_gen_output2_spg_107_107_struct_000051_spg107_relaxed.cif,0.00024018809,-0.7646102333646378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThIn2Bi5_gen_output2_spg_107_107_struct_000051_spg107_relaxed.cif,-0.22382829,ThIn2Bi5_gen_output2_spg_107_107_struct_000051_spg107,10.0,0.0
CrystalFormer-alex20,formula_Tl(SnPb3)2_gen_output6_spg_15_15_struct_000077_spg15_relaxed.cif,-0.0006428361,-0.4559929955618341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(SnPb3)2_gen_output6_spg_15_15_struct_000077_spg15_relaxed.cif,-0.0006285608,Tl(SnPb3)2_gen_output6_spg_15_15_struct_000077_spg15,6.444444444444445,2.7932900199947857
CrystalFormer-alex20,formula_TiSi2Ru_gen_output16_spg_62_62_struct_000044_spg62_relaxed.cif,0.0007578209,-1.882326952215565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiSi2Ru_gen_output16_spg_62_62_struct_000044_spg62_relaxed.cif,-0.736168,TiSi2Ru_gen_output16_spg_62_62_struct_000044_spg62,5.0,1.8708286933869707
CrystalFormer-alex20,formula_Tl4In6Pb_gen_output0_spg_121_121_struct_000185_spg121_relaxed.cif,0.0014073253,-0.6171509065878905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4In6Pb_gen_output0_spg_121_121_struct_000185_spg121_relaxed.cif,0.0047173947,Tl4In6Pb_gen_output0_spg_121_121_struct_000185_spg121,7.2727272727272725,0.7496555682941201
CrystalFormer-alex20,formula_Th2(TlPb)3_gen_output0_spg_47_47_struct_000026_spg47_relaxed.cif,-0.00028485432,-7.509303224801169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2(TlPb)3_gen_output0_spg_47_47_struct_000026_spg47_relaxed.cif,-0.22131234,Th2(TlPb)3_gen_output0_spg_47_47_struct_000026_spg47,12.0,0.0
CrystalFormer-alex20,formula_Th4FeBr5_gen_output13_spg_12_12_struct_000059_spg12_relaxed.cif,-0.0011920668,-0.8276570717063402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4FeBr5_gen_output13_spg_12_12_struct_000059_spg12_relaxed.cif,-1.3609517,Th4FeBr5_gen_output13_spg_12_12_struct_000059_spg12,4.0,1.4832396974191326
CrystalFormer-alex20,formula_Tl3PbBr_gen_output1_spg_6_6_struct_000084_spg6_relaxed.cif,-0.00016471744,-0.4808174622757034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3PbBr_gen_output1_spg_6_6_struct_000084_spg6_relaxed.cif,-0.22744921,Tl3PbBr_gen_output1_spg_6_6_struct_000084_spg6,4.0,1.6733200530681511
CrystalFormer-alex20,formula_Th2HgPt_gen_output3_spg_160_160_struct_000059_spg160_relaxed.cif,9.9074095e-05,-0.2915784459447564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2HgPt_gen_output3_spg_160_160_struct_000059_spg160_relaxed.cif,-0.79461443,Th2HgPt_gen_output3_spg_160_160_struct_000059_spg160,4.5,1.5
CrystalFormer-alex20,formula_Tl4Cd3Hg13_gen_output0_spg_229_229_struct_000094_spg229_relaxed.cif,-0.00086734444,-1.2769744419091702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4Cd3Hg13_gen_output0_spg_229_229_struct_000094_spg229_relaxed.cif,0.02701591,Tl4Cd3Hg13_gen_output0_spg_229_229_struct_000094_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Tl6PbBr3_gen_output0_spg_167_167_struct_000154_spg167_relaxed.cif,0.9987613,-0.6121394132295376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6PbBr3_gen_output0_spg_167_167_struct_000154_spg167_relaxed.cif,-0.43010893,Tl6PbBr3_gen_output0_spg_167_167_struct_000154_spg167,4.2,1.4696938456699067
CrystalFormer-alex20,formula_Th(FeB)2_gen_output0_spg_46_46_struct_000056_spg46_relaxed.cif,0.002424702,-0.7059065685591486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(FeB)2_gen_output0_spg_46_46_struct_000056_spg46_relaxed.cif,-0.44945416,Th(FeB)2_gen_output0_spg_46_46_struct_000056_spg46,3.2,0.7483314773547883
CrystalFormer-alex20,formula_TiBe2Ga_gen_output0_spg_51_51_struct_000062_spg51_relaxed.cif,-0.0010097362,-1.837865101689033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiBe2Ga_gen_output0_spg_51_51_struct_000062_spg51_relaxed.cif,-0.3519247,TiBe2Ga_gen_output0_spg_51_51_struct_000062_spg51,4.25,1.0897247358851685
CrystalFormer-alex20,formula_Tl4(AgHg)3_gen_output0_spg_220_220_struct_000064_spg220_relaxed.cif,-0.00019947812,-0.1421817581628566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4(AgHg)3_gen_output0_spg_220_220_struct_000064_spg220_relaxed.cif,0.034147307,Tl4(AgHg)3_gen_output0_spg_220_220_struct_000064_spg220,7.2,0.9797958971132712
CrystalFormer-alex20,formula_Tl(NiSn3)4_gen_output0_spg_204_204_struct_000037_spg204_relaxed.cif,0.0018152706,-1.825273747324332e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(NiSn3)4_gen_output0_spg_204_204_struct_000037_spg204_relaxed.cif,-0.08713293,Tl(NiSn3)4_gen_output0_spg_204_204_struct_000037_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Tl(CrBr3)2_gen_output0_spg_162_162_struct_000038_spg162_relaxed.cif,0.9900676,-0.2627518885051901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(CrBr3)2_gen_output0_spg_162_162_struct_000038_spg162_relaxed.cif,-0.9842619,Tl(CrBr3)2_gen_output0_spg_162_162_struct_000038_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Th2Fe_gen_output0_spg_162_162_struct_000107_spg162_relaxed.cif,0.0008149408,-1.0200493556103651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Fe_gen_output0_spg_162_162_struct_000107_spg162_relaxed.cif,-0.1303133,Th2Fe_gen_output0_spg_162_162_struct_000107_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Tl2VOF5_gen_output2_spg_107_107_struct_000027_spg107_relaxed.cif,0.9995575,-0.6048989135600504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2VOF5_gen_output2_spg_107_107_struct_000027_spg107_relaxed.cif,-2.5422027,Tl2VOF5_gen_output2_spg_107_107_struct_000027_spg107,2.5555555555555554,2.910177967490843
CrystalFormer-alex20,formula_Ti6FeOs_gen_output0_spg_200_200_struct_000004_spg200_relaxed.cif,-0.00048530847,-0.8517058721719074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti6FeOs_gen_output0_spg_200_200_struct_000004_spg200_relaxed.cif,-0.30179113,Ti6FeOs_gen_output0_spg_200_200_struct_000004_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Tl8CdIn5_gen_output0_spg_82_82_struct_000021_spg82_relaxed.cif,-0.0012635142,-0.7210639406561345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl8CdIn5_gen_output0_spg_82_82_struct_000021_spg82_relaxed.cif,0.032779038,Tl8CdIn5_gen_output0_spg_82_82_struct_000021_spg82,8.0,1.927248223318863
CrystalFormer-alex20,formula_Th2Co3Ru_gen_output0_spg_26_26_struct_000089_spg26_relaxed.cif,6.9588423e-06,-0.5842598624039563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Co3Ru_gen_output0_spg_26_26_struct_000089_spg26_relaxed.cif,-0.30312002,Th2Co3Ru_gen_output0_spg_26_26_struct_000089_spg26,6.333333333333333,2.8674417556808756
CrystalFormer-alex20,formula_Th2FeSe3_gen_output0_spg_180_180_struct_000023_spg180_relaxed.cif,-0.00017723441,-3.126236416384708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2FeSe3_gen_output0_spg_180_180_struct_000023_spg180_relaxed.cif,-0.79176795,Th2FeSe3_gen_output0_spg_180_180_struct_000023_spg180,5.666666666666667,3.1446603773522015
CrystalFormer-alex20,formula_Ti3Al(ZnNi)2_gen_output15_spg_194_194_struct_000096_spg194_relaxed.cif,-0.00041806325,-0.5708173817538719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3Al(ZnNi)2_gen_output15_spg_194_194_struct_000096_spg194_relaxed.cif,-0.39406544,Ti3Al(ZnNi)2_gen_output15_spg_194_194_struct_000096_spg194,3.25,0.9682458365518543
CrystalFormer-alex20,formula_Tl7Bi_gen_output3_spg_38_38_struct_000020_spg38_relaxed.cif,-0.0003282614,-0.0050716802691411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl7Bi_gen_output3_spg_38_38_struct_000020_spg38_relaxed.cif,0.024150908,Tl7Bi_gen_output3_spg_38_38_struct_000020_spg38,12.0,0.0
CrystalFormer-alex20,formula_Th3InTc_gen_output0_spg_69_69_struct_000052_spg69_relaxed.cif,0.0013519377,-0.5884513313719991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3InTc_gen_output0_spg_69_69_struct_000052_spg69_relaxed.cif,-0.26471668,Th3InTc_gen_output0_spg_69_69_struct_000052_spg69,3.8,2.7129319932501073
CrystalFormer-alex20,formula_Tl2GaSnHg5_gen_output1_spg_36_36_struct_000095_spg36_relaxed.cif,-0.0008272305,-0.6788914034163405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2GaSnHg5_gen_output1_spg_36_36_struct_000095_spg36_relaxed.cif,0.012906432,Tl2GaSnHg5_gen_output1_spg_36_36_struct_000095_spg36,5.333333333333333,2.8284271247461894
CrystalFormer-alex20,formula_Tl3CdPd_gen_output2_spg_11_11_struct_000087_spg11_relaxed.cif,-0.0015837215,-0.8804208986595925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3CdPd_gen_output2_spg_11_11_struct_000087_spg11_relaxed.cif,-0.06856162,Tl3CdPd_gen_output2_spg_11_11_struct_000087_spg11,4.2,2.785677655436824
CrystalFormer-alex20,formula_Th4Ga3_gen_output1_spg_220_220_struct_000056_spg220_relaxed.cif,0.00019003078,-4.3910404605986426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Ga3_gen_output1_spg_220_220_struct_000056_spg220_relaxed.cif,-0.43536294,Th4Ga3_gen_output1_spg_220_220_struct_000056_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Th6Tl2Hg_gen_output0_spg_136_136_struct_000087_spg136_relaxed.cif,4.632026e-05,-5.012219692084468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th6Tl2Hg_gen_output0_spg_136_136_struct_000087_spg136_relaxed.cif,-0.14014995,Th6Tl2Hg_gen_output0_spg_136_136_struct_000087_spg136,12.0,0.0
CrystalFormer-alex20,formula_Tl2Hg_gen_output2_spg_187_187_struct_000031_spg187_relaxed.cif,-0.000672251,-0.4174466206555094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Hg_gen_output2_spg_187_187_struct_000031_spg187_relaxed.cif,0.011180788,Tl2Hg_gen_output2_spg_187_187_struct_000031_spg187,10.222222222222221,3.3259176771323924
CrystalFormer-alex20,formula_Ti2AlVFeCo2OsO12_gen_output0_spg_3_3_struct_000062_spg3_relaxed.cif,8.255243e-06,-2.5761728994787814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2AlVFeCo2OsO12_gen_output0_spg_3_3_struct_000062_spg3_relaxed.cif,-2.2756755,Ti2AlVFeCo2OsO12_gen_output0_spg_3_3_struct_000062_spg3,3.0,1.0488088481701516
CrystalFormer-alex20,formula_ThTlHgPb_gen_output0_spg_47_47_struct_000056_spg47_relaxed.cif,-0.0013246685,-6.084325977080064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThTlHgPb_gen_output0_spg_47_47_struct_000056_spg47_relaxed.cif,-0.23307237,ThTlHgPb_gen_output0_spg_47_47_struct_000056_spg47,12.0,0.0
CrystalFormer-alex20,formula_Th_gen_output0_spg_176_176_struct_000023_spg176_relaxed.cif,0.00056935474,-4.767591966696153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th_gen_output0_spg_176_176_struct_000023_spg176_relaxed.cif,0.058059737,Th_gen_output0_spg_176_176_struct_000023_spg176,12.0,0.0
CrystalFormer-alex20,formula_Tl(SnSe2)2_gen_output1_spg_227_227_struct_000018_spg227_relaxed.cif,-7.8715384e-05,-0.8339414183341257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(SnSe2)2_gen_output1_spg_227_227_struct_000018_spg227_relaxed.cif,-0.51995826,Tl(SnSe2)2_gen_output1_spg_227_227_struct_000018_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_ThCd11_gen_output2_spg_191_191_struct_000020_spg191_relaxed.cif,-0.0022076368,-0.5488488731178103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCd11_gen_output2_spg_191_191_struct_000020_spg191_relaxed.cif,-0.095576026,ThCd11_gen_output2_spg_191_191_struct_000020_spg191,8.166666666666666,3.7601713908928263
CrystalFormer-alex20,formula_ThCoSi2Ru_gen_output0_spg_119_119_struct_000008_spg119_relaxed.cif,0.00084586814,-0.0531398434577297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCoSi2Ru_gen_output0_spg_119_119_struct_000008_spg119_relaxed.cif,-0.82905793,ThCoSi2Ru_gen_output0_spg_119_119_struct_000008_spg119,6.4,4.8
CrystalFormer-alex20,formula_Th(CuO2)2_gen_output0_spg_88_88_struct_000022_spg88_relaxed.cif,-0.0004232563,-1.4848340821257869e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th(CuO2)2_gen_output0_spg_88_88_struct_000022_spg88_relaxed.cif,-2.3234174,Th(CuO2)2_gen_output0_spg_88_88_struct_000022_spg88,3.4285714285714284,2.0603150145508513
CrystalFormer-alex20,formula_Ti2AlCo_gen_output23_spg_225_225_struct_000076_spg225_relaxed.cif,-0.00055069476,-3.033888666544003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2AlCo_gen_output23_spg_225_225_struct_000076_spg225_relaxed.cif,-0.36191386,Ti2AlCo_gen_output23_spg_225_225_struct_000076_spg225,8.0,0.0
CrystalFormer-alex20,formula_Th4SiP3_gen_output1_spg_221_221_struct_000030_spg221_relaxed.cif,6.245077e-05,-9.482798016324669e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4SiP3_gen_output1_spg_221_221_struct_000030_spg221_relaxed.cif,-1.3964754,Th4SiP3_gen_output1_spg_221_221_struct_000030_spg221,6.0,0.0
CrystalFormer-alex20,formula_ThS_gen_output0_spg_13_13_struct_000023_spg13_relaxed.cif,-0.0013526827,-1.0311613465192333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThS_gen_output0_spg_13_13_struct_000023_spg13_relaxed.cif,-2.0297732,ThS_gen_output0_spg_13_13_struct_000023_spg13,6.0,0.0
CrystalFormer-alex20,formula_TiCuPbO3_gen_output2_spg_4_4_struct_000021_spg4_relaxed.cif,1.0001627,-0.584965451288257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiCuPbO3_gen_output2_spg_4_4_struct_000021_spg4_relaxed.cif,-2.0881698,TiCuPbO3_gen_output2_spg_4_4_struct_000021_spg4,2.5,1.2583057392117916
CrystalFormer-alex20,formula_Tl(BrCl)2_gen_output0_spg_72_72_struct_000098_spg72_relaxed.cif,0.9979185,-0.3147672922409414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(BrCl)2_gen_output0_spg_72_72_struct_000098_spg72_relaxed.cif,-0.76182926,Tl(BrCl)2_gen_output0_spg_72_72_struct_000098_spg72,2.0,1.0954451150103321
CrystalFormer-alex20,formula_Tl6Hg3As_gen_output5_spg_14_14_struct_000082_spg14_relaxed.cif,0.00018679723,-0.4901518975072827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6Hg3As_gen_output5_spg_14_14_struct_000082_spg14_relaxed.cif,-0.007038921,Tl6Hg3As_gen_output5_spg_14_14_struct_000082_spg14,3.4,1.3564659966250538
CrystalFormer-alex20,formula_Th4Al12Fe_gen_output1_spg_229_229_struct_000011_spg229_relaxed.cif,0.00045066327,-2.730906957175829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Al12Fe_gen_output1_spg_229_229_struct_000011_spg229_relaxed.cif,-0.36628705,Th4Al12Fe_gen_output1_spg_229_229_struct_000011_spg229,7.764705882352941,5.185153146126827
CrystalFormer-alex20,formula_TiZn3_gen_output0_spg_187_187_struct_000184_spg187_relaxed.cif,-0.0010530092,-1.5362553691491905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZn3_gen_output0_spg_187_187_struct_000184_spg187_relaxed.cif,-0.15389402,TiZn3_gen_output0_spg_187_187_struct_000184_spg187,12.0,0.0
CrystalFormer-alex20,formula_Ti4NO_gen_output0_spg_9_9_struct_000058_spg9_relaxed.cif,-0.0026530884,-0.0259345220197593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti4NO_gen_output0_spg_9_9_struct_000058_spg9_relaxed.cif,-1.7553037,Ti4NO_gen_output0_spg_9_9_struct_000058_spg9,4.0,1.5275252316519468
CrystalFormer-alex20,formula_TiBRh2_gen_output0_spg_180_180_struct_000046_spg180_relaxed.cif,-0.00033520162,-5.295821074490608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiBRh2_gen_output0_spg_180_180_struct_000046_spg180_relaxed.cif,-0.6404745,TiBRh2_gen_output0_spg_180_180_struct_000046_spg180,5.5,4.9749371855331
CrystalFormer-alex20,formula_Tl6BrCl9O_gen_output1_spg_44_44_struct_000099_spg44_relaxed.cif,0.99912727,-1.92045809707705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6BrCl9O_gen_output1_spg_44_44_struct_000099_spg44_relaxed.cif,-1.0433611,Tl6BrCl9O_gen_output1_spg_44_44_struct_000099_spg44,1.8235294117647058,1.7230374724560953
CrystalFormer-alex20,formula_ThBe2FeB6_gen_output0_spg_113_113_struct_000059_spg113_relaxed.cif,0.00012211874,-2.513233076402708e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThBe2FeB6_gen_output0_spg_113_113_struct_000059_spg113_relaxed.cif,-0.46562806,ThBe2FeB6_gen_output0_spg_113_113_struct_000059_spg113,3.3,2.051828452868319
CrystalFormer-alex20,formula_Th4TcGe8_gen_output1_spg_25_25_struct_000001_spg25_relaxed.cif,7.394329e-05,-1.4752129867360952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4TcGe8_gen_output1_spg_25_25_struct_000001_spg25_relaxed.cif,-0.61326563,Th4TcGe8_gen_output1_spg_25_25_struct_000001_spg25,5.846153846153846,3.8996282632727928
CrystalFormer-alex20,formula_Tl2In5Au2_gen_output0_spg_46_46_struct_000047_spg46_relaxed.cif,-0.00037070364,-0.6523323354122437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2In5Au2_gen_output0_spg_46_46_struct_000047_spg46_relaxed.cif,-0.08983438,Tl2In5Au2_gen_output0_spg_46_46_struct_000047_spg46,4.0,1.5634719199411433
CrystalFormer-alex20,formula_Tl2SnTe4_gen_output1_spg_9_9_struct_000025_spg9_relaxed.cif,1.0000966,-0.0439729421951825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2SnTe4_gen_output1_spg_9_9_struct_000025_spg9_relaxed.cif,-0.56863046,Tl2SnTe4_gen_output1_spg_9_9_struct_000025_spg9,3.0,0.7559289460184544
CrystalFormer-alex20,formula_Th4FeSe3_gen_output0_spg_13_13_struct_000042_spg13_relaxed.cif,-0.0006358661,-6.96127911962888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4FeSe3_gen_output0_spg_13_13_struct_000042_spg13_relaxed.cif,-1.3950056,Th4FeSe3_gen_output0_spg_13_13_struct_000042_spg13,4.25,2.0463381929681126
CrystalFormer-alex20,formula_Th3Sb4Pt3_gen_output1_spg_220_220_struct_000001_spg220_relaxed.cif,0.00011159852,-1.514601942769939e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Sb4Pt3_gen_output1_spg_220_220_struct_000001_spg220_relaxed.cif,-1.1438998,Th3Sb4Pt3_gen_output1_spg_220_220_struct_000001_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_TiZnCdIn2O8_gen_output0_spg_3_3_struct_000063_spg3_relaxed.cif,0.9969635,-1.6106492645671548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZnCdIn2O8_gen_output0_spg_3_3_struct_000063_spg3_relaxed.cif,-1.4469547,TiZnCdIn2O8_gen_output0_spg_3_3_struct_000063_spg3,2.0,1.1766968108291043
CrystalFormer-alex20,formula_Th2FeB_gen_output0_spg_156_156_struct_000196_spg156_relaxed.cif,0.00031430274,-0.0246583509004829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2FeB_gen_output0_spg_156_156_struct_000196_spg156_relaxed.cif,-0.31150758,Th2FeB_gen_output0_spg_156_156_struct_000196_spg156,2.75,1.0897247358851685
CrystalFormer-alex20,formula_Th2PtPb8_gen_output5_spg_123_123_struct_000032_spg123_relaxed.cif,-0.00020329654,-7.29169872752485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2PtPb8_gen_output5_spg_123_123_struct_000032_spg123_relaxed.cif,-0.24724555,Th2PtPb8_gen_output5_spg_123_123_struct_000032_spg123,8.363636363636363,4.205466729534683
CrystalFormer-alex20,formula_Th2(GaCu2)3_gen_output0_spg_189_189_struct_000036_spg189_relaxed.cif,-0.0001407601,-1.3966474147623481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2(GaCu2)3_gen_output0_spg_189_189_struct_000036_spg189_relaxed.cif,-0.3382175,Th2(GaCu2)3_gen_output0_spg_189_189_struct_000036_spg189,6.0,1.8090680674665818
CrystalFormer-alex20,formula_Ti6InBi_gen_output0_spg_200_200_struct_000102_spg200_relaxed.cif,-0.0023381934,8.175853745759225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti6InBi_gen_output0_spg_200_200_struct_000102_spg200_relaxed.cif,-0.17564888,Ti6InBi_gen_output0_spg_200_200_struct_000102_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Th2Zn3Ge_gen_output0_spg_25_25_struct_000035_spg25_relaxed.cif,5.4076314e-05,-1.0048169507479333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Zn3Ge_gen_output0_spg_25_25_struct_000035_spg25_relaxed.cif,-0.46301392,Th2Zn3Ge_gen_output0_spg_25_25_struct_000035_spg25,6.0,4.242640687119285
CrystalFormer-alex20,formula_ThAl(ZnPd2)2_gen_output6_spg_166_166_struct_000053_spg166_relaxed.cif,0.00090288743,-9.598555774215886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThAl(ZnPd2)2_gen_output6_spg_166_166_struct_000053_spg166_relaxed.cif,-0.7608496,ThAl(ZnPd2)2_gen_output6_spg_166_166_struct_000053_spg166,6.25,1.3919410907075054
CrystalFormer-alex20,formula_Tl5BrCl2_gen_output0_spg_31_31_struct_000095_spg31_relaxed.cif,1.0000108,-0.3352375741445763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl5BrCl2_gen_output0_spg_31_31_struct_000095_spg31_relaxed.cif,-0.7856916,Tl5BrCl2_gen_output0_spg_31_31_struct_000095_spg31,3.75,2.680951323690902
CrystalFormer-alex20,formula_TlAgHg5_gen_output0_spg_8_8_struct_000069_spg8_relaxed.cif,-0.00037568063,-0.6387493847967641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TlAgHg5_gen_output0_spg_8_8_struct_000069_spg8_relaxed.cif,0.016689718,TlAgHg5_gen_output0_spg_8_8_struct_000069_spg8,5.714285714285714,2.4907993963089563
CrystalFormer-alex20,formula_ThCdCo_gen_output13_spg_62_62_struct_000035_spg62_relaxed.cif,-0.0016649589,-8.831250711339815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCdCo_gen_output13_spg_62_62_struct_000035_spg62_relaxed.cif,-0.24730173,ThCdCo_gen_output13_spg_62_62_struct_000035_spg62,5.333333333333333,1.247219128924647
CrystalFormer-alex20,formula_ThBIrN_gen_output4_spg_129_129_struct_000007_spg129_relaxed.cif,-6.828457e-06,1.0450241244460602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThBIrN_gen_output4_spg_129_129_struct_000007_spg129_relaxed.cif,-1.2567171,ThBIrN_gen_output4_spg_129_129_struct_000007_spg129,1.75,1.299038105676658
CrystalFormer-alex20,formula_Ti3V(BO3)4_gen_output0_spg_155_155_struct_000143_spg155_relaxed.cif,0.0021808818,-0.632532548360679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti3V(BO3)4_gen_output0_spg_155_155_struct_000143_spg155_relaxed.cif,-2.907967,Ti3V(BO3)4_gen_output0_spg_155_155_struct_000143_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_TiRh3_gen_output0_spg_55_55_struct_000041_spg55_relaxed.cif,-0.002213113,-2.416090017901037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiRh3_gen_output0_spg_55_55_struct_000041_spg55_relaxed.cif,-0.58809173,TiRh3_gen_output0_spg_55_55_struct_000041_spg55,12.0,0.0
CrystalFormer-alex20,formula_ThFe_gen_output0_spg_194_194_struct_000073_spg194_relaxed.cif,0.0006426275,-1.240708630525543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThFe_gen_output0_spg_194_194_struct_000073_spg194_relaxed.cif,-0.07548416,ThFe_gen_output0_spg_194_194_struct_000073_spg194,4.5,1.5
CrystalFormer-alex20,formula_Th2(CoH2)3_gen_output0_spg_155_155_struct_000200_spg155_relaxed.cif,-0.00069575757,-9.428652363178502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2(CoH2)3_gen_output0_spg_155_155_struct_000200_spg155_relaxed.cif,-0.4951701,Th2(CoH2)3_gen_output0_spg_155_155_struct_000200_spg155,2.727272727272727,2.987577586391815
CrystalFormer-alex20,formula_Th3CoIr_gen_output0_spg_11_11_struct_000197_spg11_relaxed.cif,0.0009024367,-4.598151870894739e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3CoIr_gen_output0_spg_11_11_struct_000197_spg11_relaxed.cif,-0.5934126,Th3CoIr_gen_output0_spg_11_11_struct_000197_spg11,5.2,2.039607805437114
CrystalFormer-alex20,formula_Th5Mg2In8Ga_gen_output1_spg_6_6_struct_000093_spg6_relaxed.cif,9.7215176e-05,-4.469115375710077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5Mg2In8Ga_gen_output1_spg_6_6_struct_000093_spg6_relaxed.cif,-0.2560825,Th5Mg2In8Ga_gen_output1_spg_6_6_struct_000093_spg6,6.625,2.6896793489187516
CrystalFormer-alex20,formula_Tl2BrCl_gen_output0_spg_119_119_struct_000195_spg119_relaxed.cif,1.0013252,-1.3773757449203643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2BrCl_gen_output0_spg_119_119_struct_000195_spg119_relaxed.cif,-1.1375965,Tl2BrCl_gen_output0_spg_119_119_struct_000195_spg119,4.0,0.0
CrystalFormer-alex20,formula_Tl4Br_gen_output0_spg_109_109_struct_000201_spg109_relaxed.cif,0.0010901578,-0.3847075569296915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4Br_gen_output0_spg_109_109_struct_000201_spg109_relaxed.cif,-0.089194044,Tl4Br_gen_output0_spg_109_109_struct_000201_spg109,6.4,0.7999999999999999
CrystalFormer-alex20,formula_TiCu2TcO4_gen_output1_spg_74_74_struct_000057_spg74_relaxed.cif,-0.0015007183,-4.278608760416052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiCu2TcO4_gen_output1_spg_74_74_struct_000057_spg74_relaxed.cif,-1.6220307,TiCu2TcO4_gen_output1_spg_74_74_struct_000057_spg74,5.0,0.7071067811865476
CrystalFormer-alex20,formula_ThMgRuO6_gen_output0_spg_163_163_struct_000050_spg163_relaxed.cif,0.0074547604,-1.883939808110453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThMgRuO6_gen_output0_spg_163_163_struct_000050_spg163_relaxed.cif,-2.6488545,ThMgRuO6_gen_output0_spg_163_163_struct_000050_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Th4Fe3_gen_output0_spg_122_122_struct_000192_spg122_relaxed.cif,0.0012113787,-0.7261277954778306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Fe3_gen_output0_spg_122_122_struct_000192_spg122_relaxed.cif,-0.076523885,Th4Fe3_gen_output0_spg_122_122_struct_000192_spg122,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Tl3HgO4_gen_output0_spg_121_121_struct_000275_spg121_relaxed.cif,0.9994973,-1.6429086886059608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3HgO4_gen_output0_spg_121_121_struct_000275_spg121_relaxed.cif,-0.9114504,Tl3HgO4_gen_output0_spg_121_121_struct_000275_spg121,3.5,0.5
CrystalFormer-alex20,formula_Th3Cd11_gen_output2_spg_71_71_struct_000019_spg71_relaxed.cif,-0.0013061166,-1.66148187228781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Cd11_gen_output2_spg_71_71_struct_000019_spg71_relaxed.cif,-0.15461385,Th3Cd11_gen_output2_spg_71_71_struct_000019_spg71,6.285714285714286,3.1493439550069438
CrystalFormer-alex20,formula_Tl3Cl_gen_output1_spg_82_82_struct_000099_spg82_relaxed.cif,1.0000118,-0.0156245903981978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3Cl_gen_output1_spg_82_82_struct_000099_spg82_relaxed.cif,-0.54311895,Tl3Cl_gen_output1_spg_82_82_struct_000099_spg82,3.25,1.0897247358851685
CrystalFormer-alex20,formula_Ti2N_gen_output0_spg_60_60_struct_000014_spg60_relaxed.cif,-0.0028527305,-2.931620881926901e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2N_gen_output0_spg_60_60_struct_000014_spg60_relaxed.cif,-1.4434536,Ti2N_gen_output0_spg_60_60_struct_000014_spg60,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Th4Nb2Mo2W_gen_output0_spg_66_66_struct_000021_spg66_relaxed.cif,0.0018625669,-1.7084452829496488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4Nb2Mo2W_gen_output0_spg_66_66_struct_000021_spg66_relaxed.cif,-0.006108418,Th4Nb2Mo2W_gen_output0_spg_66_66_struct_000021_spg66,3.7777777777777777,2.8974232912011773
CrystalFormer-alex20,formula_Ti2B2PbO7_gen_output0_spg_155_155_struct_000087_spg155_relaxed.cif,1.0003483,-1.651100488006066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2B2PbO7_gen_output0_spg_155_155_struct_000087_spg155_relaxed.cif,-2.9749167,Ti2B2PbO7_gen_output0_spg_155_155_struct_000087_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_Tl2H5S_gen_output0_spg_9_9_struct_000093_spg9_relaxed.cif,-0.00034341216,-0.0694397975556737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2H5S_gen_output0_spg_9_9_struct_000093_spg9_relaxed.cif,-0.1391977,Tl2H5S_gen_output0_spg_9_9_struct_000093_spg9,1.25,0.4330127018922193
CrystalFormer-alex20,formula_Th4SiRu3_gen_output0_spg_25_25_struct_000050_spg25_relaxed.cif,0.00015477836,-0.4067078313534096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4SiRu3_gen_output0_spg_25_25_struct_000050_spg25_relaxed.cif,-0.5932335,Th4SiRu3_gen_output0_spg_25_25_struct_000050_spg25,4.0,1.224744871391589
CrystalFormer-alex20,formula_TiNb6Sb_gen_output0_spg_200_200_struct_000079_spg200_relaxed.cif,0.00010421127,-9.614937919585581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiNb6Sb_gen_output0_spg_200_200_struct_000079_spg200_relaxed.cif,-0.19444783,TiNb6Sb_gen_output0_spg_200_200_struct_000079_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Tl2Ag3Hg5_gen_output0_spg_72_72_struct_000066_spg72_relaxed.cif,-0.00023114681,-0.6440790958909455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Ag3Hg5_gen_output0_spg_72_72_struct_000066_spg72_relaxed.cif,0.0637956,Tl2Ag3Hg5_gen_output0_spg_72_72_struct_000066_spg72,6.8,2.993325909419153
CrystalFormer-alex20,formula_Tl2InSnCl5_gen_output2_spg_36_36_struct_000035_spg36_relaxed.cif,1.0016189,-2.2217816376641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2InSnCl5_gen_output2_spg_36_36_struct_000035_spg36_relaxed.cif,-1.3257246,Tl2InSnCl5_gen_output2_spg_36_36_struct_000035_spg36,3.7777777777777777,1.617802197617893
CrystalFormer-alex20,formula_TlBr3Cl_gen_output0_spg_59_59_struct_000091_spg59_relaxed.cif,0.9977783,-0.9852485881644468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TlBr3Cl_gen_output0_spg_59_59_struct_000091_spg59_relaxed.cif,-0.7409439,TlBr3Cl_gen_output0_spg_59_59_struct_000091_spg59,2.0,1.0954451150103321
CrystalFormer-alex20,formula_ThAl2_gen_output3_spg_191_191_struct_000036_spg191_relaxed.cif,0.00059866905,-1.527411056697406e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThAl2_gen_output3_spg_191_191_struct_000036_spg191_relaxed.cif,-0.41683093,ThAl2_gen_output3_spg_191_191_struct_000036_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ti2TlH7_gen_output2_spg_8_8_struct_000087_spg8_relaxed.cif,-0.000567358,-1.5290073202847303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2TlH7_gen_output2_spg_8_8_struct_000087_spg8_relaxed.cif,-0.33714676,Ti2TlH7_gen_output2_spg_8_8_struct_000087_spg8,3.5,2.0124611797498106
CrystalFormer-alex20,formula_Th5FePb3_gen_output3_spg_193_193_struct_000008_spg193_relaxed.cif,0.0011228882,-2.1247262842037027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5FePb3_gen_output3_spg_193_193_struct_000008_spg193_relaxed.cif,-0.3317507,Th5FePb3_gen_output3_spg_193_193_struct_000008_spg193,5.444444444444445,2.499382639822665
CrystalFormer-alex20,formula_Tl2FeBr2_gen_output0_spg_72_72_struct_000097_spg72_relaxed.cif,-0.0003278926,-0.1892438039673469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2FeBr2_gen_output0_spg_72_72_struct_000097_spg72_relaxed.cif,-0.31491143,Tl2FeBr2_gen_output0_spg_72_72_struct_000097_spg72,5.6,3.1368774282716245
CrystalFormer-alex20,formula_Th5FePb2_gen_output0_spg_55_55_struct_000014_spg55_relaxed.cif,0.0011167638,-1.415684166236236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5FePb2_gen_output0_spg_55_55_struct_000014_spg55_relaxed.cif,-0.27981228,Th5FePb2_gen_output0_spg_55_55_struct_000014_spg55,4.75,3.3819373146171707
CrystalFormer-alex20,formula_Ti6Fe5Rh_gen_output2_spg_65_65_struct_000010_spg65_relaxed.cif,-0.00085050985,-2.3066836655455106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti6Fe5Rh_gen_output2_spg_65_65_struct_000010_spg65_relaxed.cif,-0.47781166,Ti6Fe5Rh_gen_output2_spg_65_65_struct_000010_spg65,8.0,0.0
CrystalFormer-alex20,formula_Tl2Cd3Hg4_gen_output1_spg_36_36_struct_000097_spg36_relaxed.cif,-0.0010872111,-0.4901805068851226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Cd3Hg4_gen_output1_spg_36_36_struct_000097_spg36_relaxed.cif,-0.024569169,Tl2Cd3Hg4_gen_output1_spg_36_36_struct_000097_spg36,5.0,2.160246899469287
CrystalFormer-alex20,formula_Ti7W_gen_output8_spg_139_139_struct_000050_spg139_relaxed.cif,-0.00076892227,-0.250706761751968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti7W_gen_output8_spg_139_139_struct_000050_spg139_relaxed.cif,-0.0038340688,Ti7W_gen_output8_spg_139_139_struct_000050_spg139,9.0,1.7320508075688772
CrystalFormer-alex20,formula_Ti6Zn3Rh_gen_output1_spg_11_11_struct_000004_spg11_relaxed.cif,-0.0011041835,-1.427298064617235e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti6Zn3Rh_gen_output1_spg_11_11_struct_000004_spg11_relaxed.cif,-0.32290953,Ti6Zn3Rh_gen_output1_spg_11_11_struct_000004_spg11,10.1,1.6401219466856725
CrystalFormer-alex20,formula_Tl(BrCl3)2_gen_output4_spg_15_15_struct_000078_spg15_relaxed.cif,0.99752104,-0.084704535837213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(BrCl3)2_gen_output4_spg_15_15_struct_000078_spg15_relaxed.cif,-0.78970444,Tl(BrCl3)2_gen_output4_spg_15_15_struct_000078_spg15,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_TlAgHgS2_gen_output0_spg_9_9_struct_000034_spg9_relaxed.cif,0.99730396,-0.1853282557666007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TlAgHgS2_gen_output0_spg_9_9_struct_000034_spg9_relaxed.cif,-0.41150916,TlAgHgS2_gen_output0_spg_9_9_struct_000034_spg9,3.0,0.0
CrystalFormer-alex20,formula_Th6TcTeSe4_gen_output17_spg_12_12_struct_000018_spg12_relaxed.cif,-0.0003453456,-7.477490712954003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th6TcTeSe4_gen_output17_spg_12_12_struct_000018_spg12_relaxed.cif,-1.4680463,Th6TcTeSe4_gen_output17_spg_12_12_struct_000018_spg12,5.666666666666667,0.7453559924999298
CrystalFormer-alex20,formula_Th4H3_gen_output8_spg_221_221_struct_000092_spg221_relaxed.cif,-0.00030562282,-3.534479671492429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4H3_gen_output8_spg_221_221_struct_000092_spg221_relaxed.cif,-0.3756916,Th4H3_gen_output8_spg_221_221_struct_000092_spg221,5.142857142857143,0.9897433186107869
CrystalFormer-alex20,formula_ThPPt_gen_output0_spg_109_109_struct_000157_spg109_relaxed.cif,9.5229596e-05,-1.030513185263344e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThPPt_gen_output0_spg_109_109_struct_000157_spg109_relaxed.cif,-1.3868814,ThPPt_gen_output0_spg_109_109_struct_000157_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Th2Ru_gen_output2_spg_107_107_struct_000037_spg107_relaxed.cif,0.00054721534,-1.2577450277142337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Ru_gen_output2_spg_107_107_struct_000037_spg107_relaxed.cif,-0.32389766,Th2Ru_gen_output2_spg_107_107_struct_000037_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_ThZn5Pt2_gen_output3_spg_71_71_struct_000044_spg71_relaxed.cif,-0.0008118525,-0.8556729737856853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThZn5Pt2_gen_output3_spg_71_71_struct_000044_spg71_relaxed.cif,-0.602512,ThZn5Pt2_gen_output3_spg_71_71_struct_000044_spg71,6.0,1.8027756377319946
CrystalFormer-alex20,formula_Tl4FeHg_gen_output1_spg_6_6_struct_000056_spg6_relaxed.cif,-0.0011653081,-2.6016440658011004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4FeHg_gen_output1_spg_6_6_struct_000056_spg6_relaxed.cif,0.26776665,Tl4FeHg_gen_output1_spg_6_6_struct_000056_spg6,3.1666666666666665,1.8633899812498247
CrystalFormer-alex20,formula_Th2PtRh2_gen_output0_spg_127_127_struct_000042_spg127_relaxed.cif,-1.417473e-05,-0.9216443391653456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2PtRh2_gen_output0_spg_127_127_struct_000042_spg127_relaxed.cif,-1.0509142,Th2PtRh2_gen_output0_spg_127_127_struct_000042_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_ThZn3Ni2_gen_output0_spg_191_191_struct_000128_spg191_relaxed.cif,-0.0013900995,-1.1068069189716825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThZn3Ni2_gen_output0_spg_191_191_struct_000128_spg191_relaxed.cif,-0.40087652,ThZn3Ni2_gen_output0_spg_191_191_struct_000128_spg191,7.0,1.0
CrystalFormer-alex20,formula_Tl6CdIn_gen_output0_spg_162_162_struct_000109_spg162_relaxed.cif,-0.0017139539,-0.7809668709497201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl6CdIn_gen_output0_spg_162_162_struct_000109_spg162_relaxed.cif,0.024382368,Tl6CdIn_gen_output0_spg_162_162_struct_000109_spg162,8.0,0.0
CrystalFormer-alex20,formula_Tl3(CdSe)4_gen_output0_spg_121_121_struct_000096_spg121_relaxed.cif,0.9982853,-1.0783375781092304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl3(CdSe)4_gen_output0_spg_121_121_struct_000096_spg121_relaxed.cif,-0.12775451,Tl3(CdSe)4_gen_output0_spg_121_121_struct_000096_spg121,2.909090909090909,0.9958591954639383
CrystalFormer-alex20,formula_Th5Mg_gen_output3_spg_38_38_struct_000070_spg38_relaxed.cif,0.0011315793,-4.587263151880283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th5Mg_gen_output3_spg_38_38_struct_000070_spg38_relaxed.cif,0.024261534,Th5Mg_gen_output3_spg_38_38_struct_000070_spg38,12.0,0.0
CrystalFormer-alex20,formula_Tl2SnAu2_gen_output0_spg_127_127_struct_000048_spg127_relaxed.cif,0.0003497675,-5.901699646976377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2SnAu2_gen_output0_spg_127_127_struct_000048_spg127_relaxed.cif,-0.05387187,Tl2SnAu2_gen_output0_spg_127_127_struct_000048_spg127,4.4,1.3564659966250536
CrystalFormer-alex20,formula_TiZnAu_gen_output0_spg_107_107_struct_000283_spg107_relaxed.cif,-1.9878149e-05,-1.1585453176742905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZnAu_gen_output0_spg_107_107_struct_000283_spg107_relaxed.cif,-0.33398163,TiZnAu_gen_output0_spg_107_107_struct_000283_spg107,12.0,0.0
CrystalFormer-alex20,formula_Ti2In3Pd4_gen_output0_spg_64_64_struct_000067_spg64_relaxed.cif,-0.0005882792,-1.1056512011419342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Ti2In3Pd4_gen_output0_spg_64_64_struct_000067_spg64_relaxed.cif,-0.47233376,Ti2In3Pd4_gen_output0_spg_64_64_struct_000067_spg64,5.555555555555555,1.949992086087138
CrystalFormer-alex20,formula_Th3Zn8Ga3_gen_output2_spg_71_71_struct_000011_spg71_relaxed.cif,1.5377998e-05,-0.4456656855691741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Zn8Ga3_gen_output2_spg_71_71_struct_000011_spg71_relaxed.cif,-0.36811328,Th3Zn8Ga3_gen_output2_spg_71_71_struct_000011_spg71,6.571428571428571,4.865538961693257
CrystalFormer-alex20,formula_Tl12AgHg7_gen_output1_spg_148_148_struct_000083_spg148_relaxed.cif,0.0007014796,-0.0451035939101262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl12AgHg7_gen_output1_spg_148_148_struct_000083_spg148_relaxed.cif,0.0066214055,Tl12AgHg7_gen_output1_spg_148_148_struct_000083_spg148,5.4,2.0346989949375804
CrystalFormer-alex20,formula_ThV2N5_gen_output2_spg_140_140_struct_000085_spg140_relaxed.cif,0.00028730184,-4.226556540544592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThV2N5_gen_output2_spg_140_140_struct_000085_spg140_relaxed.cif,-1.0499918,ThV2N5_gen_output2_spg_140_140_struct_000085_spg140,2.75,2.9047375096555625
CrystalFormer-alex20,formula_Th4AlGa3_gen_output1_spg_25_25_struct_000016_spg25_relaxed.cif,-0.00030751526,-0.0064782792779002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th4AlGa3_gen_output1_spg_25_25_struct_000016_spg25_relaxed.cif,-0.46462038,Th4AlGa3_gen_output1_spg_25_25_struct_000016_spg25,4.5,2.5
CrystalFormer-alex20,formula_Th3TlC_gen_output4_spg_221_221_struct_000028_spg221_relaxed.cif,-7.455796e-05,-8.731039260062415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3TlC_gen_output4_spg_221_221_struct_000028_spg221_relaxed.cif,-0.3285656,Th3TlC_gen_output4_spg_221_221_struct_000028_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Tl2CdIn_gen_output0_spg_122_122_struct_000150_spg122_relaxed.cif,-0.0020350814,-0.6554469919917675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2CdIn_gen_output0_spg_122_122_struct_000150_spg122_relaxed.cif,0.02084501,Tl2CdIn_gen_output0_spg_122_122_struct_000150_spg122,6.0,0.0
CrystalFormer-alex20,formula_ThGa9Co2_gen_output3_spg_191_191_struct_000014_spg191_relaxed.cif,-0.0009215623,-1.3037295115147327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThGa9Co2_gen_output3_spg_191_191_struct_000014_spg191_relaxed.cif,-0.33284712,ThGa9Co2_gen_output3_spg_191_191_struct_000014_spg191,6.0,3.24037034920393
CrystalFormer-alex20,formula_TiZn5In2_gen_output6_spg_2_2_struct_000067_spg2_relaxed.cif,-0.0012648217,-0.9474441677638422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZn5In2_gen_output6_spg_2_2_struct_000067_spg2_relaxed.cif,-0.1220689,TiZn5In2_gen_output6_spg_2_2_struct_000067_spg2,5.75,1.713913650100261
CrystalFormer-alex20,formula_Tl4SnTe2_gen_output0_spg_113_113_struct_000055_spg113_relaxed.cif,0.9940095,-0.799194370606776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4SnTe2_gen_output0_spg_113_113_struct_000055_spg113_relaxed.cif,-0.20444539,Tl4SnTe2_gen_output0_spg_113_113_struct_000055_spg113,9.142857142857142,0.34992710611188255
CrystalFormer-alex20,formula_Th2Al2GaAu4_gen_output6_spg_139_139_struct_000038_spg139_relaxed.cif,0.0011814162,-0.6634257499083496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2Al2GaAu4_gen_output6_spg_139_139_struct_000038_spg139_relaxed.cif,-0.62333906,Th2Al2GaAu4_gen_output6_spg_139_139_struct_000038_spg139,5.777777777777778,3.4889596595794625
CrystalFormer-alex20,formula_Tl2CdPb_gen_output0_spg_35_35_struct_000003_spg35_relaxed.cif,-0.0013010167,-0.5351407757199746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2CdPb_gen_output0_spg_35_35_struct_000003_spg35_relaxed.cif,-0.0013949871,Tl2CdPb_gen_output0_spg_35_35_struct_000003_spg35,8.0,0.0
CrystalFormer-alex20,formula_ThFeS2_gen_output0_spg_113_113_struct_000045_spg113_relaxed.cif,0.0023830384,-2.098268842010427e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThFeS2_gen_output0_spg_113_113_struct_000045_spg113_relaxed.cif,-1.4524375,ThFeS2_gen_output0_spg_113_113_struct_000045_spg113,3.5,1.6583123951777
CrystalFormer-alex20,formula_Tl2Hg3_gen_output0_spg_9_9_struct_000041_spg9_relaxed.cif,-0.0015573502,-0.0157672298008312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Hg3_gen_output0_spg_9_9_struct_000041_spg9_relaxed.cif,-0.024507657,Tl2Hg3_gen_output0_spg_9_9_struct_000041_spg9,7.2,0.9797958971132713
CrystalFormer-alex20,formula_Th6TlHg_gen_output15_spg_139_139_struct_000042_spg139_relaxed.cif,0.00034022704,6.579737818533594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th6TlHg_gen_output15_spg_139_139_struct_000042_spg139_relaxed.cif,-0.11529836,Th6TlHg_gen_output15_spg_139_139_struct_000042_spg139,12.0,0.0
CrystalFormer-alex20,formula_TiZnAu2_gen_output0_spg_60_60_struct_000021_spg60_relaxed.cif,0.000470981,-0.0349720616863731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_TiZnAu2_gen_output0_spg_60_60_struct_000021_spg60_relaxed.cif,-0.3404771,TiZnAu2_gen_output0_spg_60_60_struct_000021_spg60,8.0,0.0
CrystalFormer-alex20,formula_ThCuSn_gen_output1_spg_186_186_struct_000044_spg186_relaxed.cif,0.0008856207,-0.6414656927517609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThCuSn_gen_output1_spg_186_186_struct_000044_spg186_relaxed.cif,-0.47465777,ThCuSn_gen_output1_spg_186_186_struct_000044_spg186,5.0,2.8284271247461903
CrystalFormer-alex20,formula_Tl4HgF5_gen_output0_spg_87_87_struct_000061_spg87_relaxed.cif,0.0015324727,-5.518239547432335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl4HgF5_gen_output0_spg_87_87_struct_000061_spg87_relaxed.cif,-1.8715513,Tl4HgF5_gen_output0_spg_87_87_struct_000061_spg87,4.0,1.0954451150103321
CrystalFormer-alex20,formula_ThFeC_gen_output0_spg_131_131_struct_000030_spg131_relaxed.cif,0.0010461248,-2.717780485152106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThFeC_gen_output0_spg_131_131_struct_000030_spg131_relaxed.cif,-0.2903444,ThFeC_gen_output0_spg_131_131_struct_000030_spg131,2.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_Tl(CrBr2)2_gen_output0_spg_111_111_struct_000018_spg111_relaxed.cif,-0.0011109076,-0.0114975775835114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl(CrBr2)2_gen_output0_spg_111_111_struct_000018_spg111_relaxed.cif,-0.2964847,Tl(CrBr2)2_gen_output0_spg_111_111_struct_000018_spg111,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Th3Fe_gen_output1_spg_62_62_struct_000028_spg62_relaxed.cif,0.00052165985,-7.332463766108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th3Fe_gen_output1_spg_62_62_struct_000028_spg62_relaxed.cif,-0.07311185,Th3Fe_gen_output1_spg_62_62_struct_000028_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Tl2CdIn3_gen_output1_spg_15_15_struct_000039_spg15_relaxed.cif,-0.0022001266,-0.2730255304502345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2CdIn3_gen_output1_spg_15_15_struct_000039_spg15_relaxed.cif,-0.01453355,Tl2CdIn3_gen_output1_spg_15_15_struct_000039_spg15,9.0,1.0
CrystalFormer-alex20,formula_Th2SiRu3_gen_output16_spg_194_194_struct_000002_spg194_relaxed.cif,0.0006491579,-1.0638811897569919e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Th2SiRu3_gen_output16_spg_194_194_struct_000002_spg194_relaxed.cif,-0.6174128,Th2SiRu3_gen_output16_spg_194_194_struct_000002_spg194,3.3333333333333335,1.49071198499986
CrystalFormer-alex20,formula_Tl2Br2Cl3O_gen_output6_spg_1_1_struct_000040_spg1_relaxed.cif,0.99791026,-4.587672328922086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_Tl2Br2Cl3O_gen_output6_spg_1_1_struct_000040_spg1_relaxed.cif,-0.79903793,Tl2Br2Cl3O_gen_output6_spg_1_1_struct_000040_spg1,1.25,0.4330127018922193
CrystalFormer-alex20,formula_ThH2_gen_output1_spg_141_141_struct_000036_spg141_relaxed.cif,-0.00029989332,-3.761186585970164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part0/formula_ThH2_gen_output1_spg_141_141_struct_000036_spg141_relaxed.cif,-0.6018836,ThH2_gen_output1_spg_141_141_struct_000036_spg141,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Pm4CoCu3_gen_output1_spg_25_25_struct_000015_spg25_relaxed.cif,-0.0019223951,-0.029616949130751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4CoCu3_gen_output1_spg_25_25_struct_000015_spg25_relaxed.cif,-0.16787659,Pm4CoCu3_gen_output1_spg_25_25_struct_000015_spg25,4.625,2.2325713874364688
CrystalFormer-alex20,formula_Pm4HoPa3N8_gen_output12_spg_166_166_struct_000017_spg166_relaxed.cif,0.0013998188,-2.758129606802972e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4HoPa3N8_gen_output12_spg_166_166_struct_000017_spg166_relaxed.cif,-1.7819548,Pm4HoPa3N8_gen_output12_spg_166_166_struct_000017_spg166,6.0,0.0
CrystalFormer-alex20,formula_PaTe3_gen_output4_spg_63_63_struct_000066_spg63_relaxed.cif,0.00044251606,-0.0034119321945385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTe3_gen_output4_spg_63_63_struct_000066_spg63_relaxed.cif,-0.863539,PaTe3_gen_output4_spg_63_63_struct_000066_spg63,6.5,1.5
CrystalFormer-alex20,formula_PmYAl3_gen_output15_spg_62_62_struct_000053_spg62_relaxed.cif,6.9864094e-05,-1.1880234546575625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmYAl3_gen_output15_spg_62_62_struct_000053_spg62_relaxed.cif,-0.43540788,PmYAl3_gen_output15_spg_62_62_struct_000053_spg62,4.6,1.0198039027185568
CrystalFormer-alex20,formula_Pm4Pr3Nd_gen_output0_spg_31_31_struct_000005_spg31_relaxed.cif,-0.0010224283,-0.2915131620235316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Pr3Nd_gen_output0_spg_31_31_struct_000005_spg31_relaxed.cif,0.024082541,Pm4Pr3Nd_gen_output0_spg_31_31_struct_000005_spg31,12.0,0.0
CrystalFormer-alex20,formula_Pm(YHo)3_gen_output0_spg_176_176_struct_000126_spg176_relaxed.cif,-0.0010345429,-0.4599335855505048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(YHo)3_gen_output0_spg_176_176_struct_000126_spg176_relaxed.cif,0.017440155,Pm(YHo)3_gen_output0_spg_176_176_struct_000126_spg176,12.0,0.0
CrystalFormer-alex20,formula_Pm5Al2Tl_gen_output2_spg_140_140_struct_000019_spg140_relaxed.cif,-0.0005240068,-8.226550367616619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5Al2Tl_gen_output2_spg_140_140_struct_000019_spg140_relaxed.cif,-0.28976378,Pm5Al2Tl_gen_output2_spg_140_140_struct_000019_spg140,4.5,2.6457513110645907
CrystalFormer-alex20,formula_PmYPt2_gen_output4_spg_38_38_struct_000030_spg38_relaxed.cif,-0.0009412542,-5.6346109010251625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmYPt2_gen_output4_spg_38_38_struct_000030_spg38_relaxed.cif,-1.1923047,PmYPt2_gen_output4_spg_38_38_struct_000030_spg38,8.0,1.0
CrystalFormer-alex20,formula_Pr2PbWO8_gen_output9_spg_2_2_struct_000016_spg2_relaxed.cif,0.99957836,-1.5710966545908769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2PbWO8_gen_output9_spg_2_2_struct_000016_spg2_relaxed.cif,-2.7068598,Pr2PbWO8_gen_output9_spg_2_2_struct_000016_spg2,2.6666666666666665,2.748737083745107
CrystalFormer-alex20,formula_PmNpSc2O8_gen_output1_spg_65_65_struct_000022_spg65_relaxed.cif,0.9991735,-2.148691067591417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNpSc2O8_gen_output1_spg_65_65_struct_000022_spg65_relaxed.cif,-3.5950577,PmNpSc2O8_gen_output1_spg_65_65_struct_000022_spg65,2.8333333333333335,1.6749792701868151
CrystalFormer-alex20,formula_Pb7Au3_gen_output2_spg_186_186_struct_000005_spg186_relaxed.cif,-0.0004642643,-0.4194196620007909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pb7Au3_gen_output2_spg_186_186_struct_000005_spg186_relaxed.cif,-0.12217936,Pb7Au3_gen_output2_spg_186_186_struct_000005_spg186,3.6,1.624807680927192
CrystalFormer-alex20,formula_Pr3SbSe_gen_output17_spg_62_62_struct_000006_spg62_relaxed.cif,-0.0012630336,-7.628163262713927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3SbSe_gen_output17_spg_62_62_struct_000006_spg62_relaxed.cif,-1.3862679,Pr3SbSe_gen_output17_spg_62_62_struct_000006_spg62,4.8,1.1661903789690602
CrystalFormer-alex20,formula_Pm3Bi4Rh3_gen_output0_spg_220_220_struct_000041_spg220_relaxed.cif,-0.000856746,4.044809547108632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Bi4Rh3_gen_output0_spg_220_220_struct_000041_spg220_relaxed.cif,-0.67011654,Pm3Bi4Rh3_gen_output0_spg_220_220_struct_000041_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_PaSn_gen_output3_spg_164_164_struct_000095_spg164_relaxed.cif,0.0007838346,-0.5846910211173884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSn_gen_output3_spg_164_164_struct_000095_spg164_relaxed.cif,-0.20469156,PaSn_gen_output3_spg_164_164_struct_000095_spg164,2.5,0.5
CrystalFormer-alex20,formula_Pm6Zn2Re_gen_output6_spg_14_14_struct_000046_spg14_relaxed.cif,-0.00074321404,-0.1514008116798302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm6Zn2Re_gen_output6_spg_14_14_struct_000046_spg14_relaxed.cif,-0.10386356,Pm6Zn2Re_gen_output6_spg_14_14_struct_000046_spg14,4.666666666666667,2.6246692913372702
CrystalFormer-alex20,formula_Pr2GdTm_gen_output0_spg_160_160_struct_000063_spg160_relaxed.cif,-0.0008038506,-0.3519270054267158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2GdTm_gen_output0_spg_160_160_struct_000063_spg160_relaxed.cif,0.03375165,Pr2GdTm_gen_output0_spg_160_160_struct_000063_spg160,12.0,0.0
CrystalFormer-alex20,formula_Pr12PbAu6_gen_output0_spg_204_204_struct_000027_spg204_relaxed.cif,0.00028189272,-1.1392217252557997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr12PbAu6_gen_output0_spg_204_204_struct_000027_spg204_relaxed.cif,-0.54949164,Pr12PbAu6_gen_output0_spg_204_204_struct_000027_spg204,2.210526315789474,2.483184444649568
CrystalFormer-alex20,formula_Pm5Al2Cd_gen_output0_spg_140_140_struct_000022_spg140_relaxed.cif,1.1608005e-05,-1.509739898693067e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5Al2Cd_gen_output0_spg_140_140_struct_000022_spg140_relaxed.cif,-0.25218797,Pm5Al2Cd_gen_output0_spg_140_140_struct_000022_spg140,4.5,2.6457513110645907
CrystalFormer-alex20,formula_Pm3CuRh3_gen_output13_spg_12_12_struct_000016_spg12_relaxed.cif,-0.0015345179,-1.4368387877580032e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3CuRh3_gen_output13_spg_12_12_struct_000016_spg12_relaxed.cif,-0.6302082,Pm3CuRh3_gen_output13_spg_12_12_struct_000016_spg12,5.857142857142857,2.3560603574958057
CrystalFormer-alex20,formula_PmFeP2Ru_gen_output0_spg_119_119_struct_000144_spg119_relaxed.cif,-0.0013917424,-0.1411120078180627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmFeP2Ru_gen_output0_spg_119_119_struct_000144_spg119_relaxed.cif,-0.9551209,PmFeP2Ru_gen_output0_spg_119_119_struct_000144_spg119,6.4,4.8
CrystalFormer-alex20,formula_Pm3Th3Sc_gen_output0_spg_176_176_struct_000022_spg176_relaxed.cif,1.2543052e-05,-4.488153631035331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Th3Sc_gen_output0_spg_176_176_struct_000022_spg176_relaxed.cif,0.03273675,Pm3Th3Sc_gen_output0_spg_176_176_struct_000022_spg176,12.0,0.0
CrystalFormer-alex20,formula_Pr3Nd5_gen_output0_spg_53_53_struct_000000_spg53_relaxed.cif,-0.00030089915,-0.0412075174430133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3Nd5_gen_output0_spg_53_53_struct_000000_spg53_relaxed.cif,0.013973296,Pr3Nd5_gen_output0_spg_53_53_struct_000000_spg53,12.0,0.0
CrystalFormer-alex20,formula_Pm(ScAl3)2_gen_output1_spg_191_191_struct_000058_spg191_relaxed.cif,0.00032380223,-1.5459583494061608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(ScAl3)2_gen_output1_spg_191_191_struct_000058_spg191_relaxed.cif,-0.4518638,Pm(ScAl3)2_gen_output1_spg_191_191_struct_000058_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_PmScTaIr2_gen_output0_spg_119_119_struct_000257_spg119_relaxed.cif,-0.00029827654,-0.078152129305939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmScTaIr2_gen_output0_spg_119_119_struct_000257_spg119_relaxed.cif,-0.7467693,PmScTaIr2_gen_output0_spg_119_119_struct_000257_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pr4DyNp3As8_gen_output7_spg_166_166_struct_000041_spg166_relaxed.cif,-0.001292903,1.1304902889349737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr4DyNp3As8_gen_output7_spg_166_166_struct_000041_spg166_relaxed.cif,-1.188801,Pr4DyNp3As8_gen_output7_spg_166_166_struct_000041_spg166,6.0,0.0
CrystalFormer-alex20,formula_Pm4ScP5_gen_output1_spg_87_87_struct_000005_spg87_relaxed.cif,-0.0006750487,-1.8634738416364826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4ScP5_gen_output1_spg_87_87_struct_000005_spg87_relaxed.cif,-1.4777375,Pm4ScP5_gen_output1_spg_87_87_struct_000005_spg87,6.0,0.0
CrystalFormer-alex20,formula_Pm4SiTeSe2_gen_output2_spg_10_10_struct_000010_spg10_relaxed.cif,0.00048950315,-7.187056488435829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4SiTeSe2_gen_output2_spg_10_10_struct_000010_spg10_relaxed.cif,-1.6334811,Pm4SiTeSe2_gen_output2_spg_10_10_struct_000010_spg10,6.0,0.0
CrystalFormer-alex20,formula_Pr2Sm2Rh3_gen_output0_spg_199_199_struct_000001_spg199_relaxed.cif,-0.0009270124,-9.802973084884276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Sm2Rh3_gen_output0_spg_199_199_struct_000001_spg199_relaxed.cif,-0.6144482,Pr2Sm2Rh3_gen_output0_spg_199_199_struct_000001_spg199,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Pr(MgGa)2_gen_output4_spg_139_139_struct_000059_spg139_relaxed.cif,-0.0006863028,-1.6079306582919863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr(MgGa)2_gen_output4_spg_139_139_struct_000059_spg139_relaxed.cif,-0.40039283,Pr(MgGa)2_gen_output4_spg_139_139_struct_000059_spg139,6.0,3.03315017762062
CrystalFormer-alex20,formula_Pm4PrHg3_gen_output0_spg_47_47_struct_000030_spg47_relaxed.cif,-0.001184132,-0.925211573730777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4PrHg3_gen_output0_spg_47_47_struct_000030_spg47_relaxed.cif,-0.35247123,Pm4PrHg3_gen_output0_spg_47_47_struct_000030_spg47,8.0,0.0
CrystalFormer-alex20,formula_Pm3Pt8Au_gen_output0_spg_160_160_struct_000030_spg160_relaxed.cif,-0.0011902377,-1.5322386785478482e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Pt8Au_gen_output0_spg_160_160_struct_000030_spg160_relaxed.cif,-0.9264127,Pm3Pt8Au_gen_output0_spg_160_160_struct_000030_spg160,8.416666666666666,3.6846151615723572
CrystalFormer-alex20,formula_Pr2Sm3In_gen_output0_spg_123_123_struct_000033_spg123_relaxed.cif,-0.0006390214,-3.3227450812017977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Sm3In_gen_output0_spg_123_123_struct_000033_spg123_relaxed.cif,-0.14560014,Pr2Sm3In_gen_output0_spg_123_123_struct_000033_spg123,8.666666666666666,3.5901098714230026
CrystalFormer-alex20,formula_Pm(PrBi)2_gen_output0_spg_40_40_struct_000034_spg40_relaxed.cif,-0.0013462603,4.973860834960957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(PrBi)2_gen_output0_spg_40_40_struct_000034_spg40_relaxed.cif,-0.7953856,Pm(PrBi)2_gen_output0_spg_40_40_struct_000034_spg40,7.2,1.9390719429665315
CrystalFormer-alex20,formula_Pm3ErSe4_gen_output0_spg_13_13_struct_000002_spg13_relaxed.cif,-0.0009554252,-0.032082583227366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3ErSe4_gen_output0_spg_13_13_struct_000002_spg13_relaxed.cif,-2.0277424,Pm3ErSe4_gen_output0_spg_13_13_struct_000002_spg13,6.0,0.0
CrystalFormer-alex20,formula_Pm5ZnIr2_gen_output1_spg_140_140_struct_000004_spg140_relaxed.cif,0.0007497631,-0.6459314470366392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5ZnIr2_gen_output1_spg_140_140_struct_000004_spg140_relaxed.cif,-0.5105449,Pm5ZnIr2_gen_output1_spg_140_140_struct_000004_spg140,5.5,3.0
CrystalFormer-alex20,formula_PmSmY4_gen_output0_spg_47_47_struct_000032_spg47_relaxed.cif,-0.0004914962,-0.6515665512084355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSmY4_gen_output0_spg_47_47_struct_000032_spg47_relaxed.cif,0.016073287,PmSmY4_gen_output0_spg_47_47_struct_000032_spg47,12.0,0.0
CrystalFormer-alex20,formula_Pm4Sb3_gen_output0_spg_122_122_struct_000111_spg122_relaxed.cif,-0.0004990399,-8.975169399025488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Sb3_gen_output0_spg_122_122_struct_000111_spg122_relaxed.cif,-1.0809714,Pm4Sb3_gen_output0_spg_122_122_struct_000111_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Pr2Mg3Hg4_gen_output0_spg_64_64_struct_000028_spg64_relaxed.cif,-0.0023477934,-0.24362220343219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Mg3Hg4_gen_output0_spg_64_64_struct_000028_spg64_relaxed.cif,-0.38915092,Pr2Mg3Hg4_gen_output0_spg_64_64_struct_000028_spg64,5.555555555555555,2.060804110110156
CrystalFormer-alex20,formula_PaTlSn2_gen_output0_spg_51_51_struct_000075_spg51_relaxed.cif,0.0010622554,-1.3229120667757368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTlSn2_gen_output0_spg_51_51_struct_000075_spg51_relaxed.cif,-0.1016637,PaTlSn2_gen_output0_spg_51_51_struct_000075_spg51,10.0,0.0
CrystalFormer-alex20,formula_Pm(Sm2Y)2_gen_output0_spg_43_43_struct_000001_spg43_relaxed.cif,-0.0009829402,-0.572503699272568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(Sm2Y)2_gen_output0_spg_43_43_struct_000001_spg43_relaxed.cif,0.02697733,Pm(Sm2Y)2_gen_output0_spg_43_43_struct_000001_spg43,10.571428571428571,0.7284313590846835
CrystalFormer-alex20,formula_Pr2SnTe4_gen_output0_spg_55_55_struct_000033_spg55_relaxed.cif,1.0003687,-1.141091907639675e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2SnTe4_gen_output0_spg_55_55_struct_000033_spg55_relaxed.cif,-1.1518912,Pr2SnTe4_gen_output0_spg_55_55_struct_000033_spg55,5.428571428571429,1.1780301787479033
CrystalFormer-alex20,formula_Pm2AlSiPt6_gen_output0_spg_59_59_struct_000000_spg59_relaxed.cif,-0.00033682957,-0.0982450806445252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2AlSiPt6_gen_output0_spg_59_59_struct_000000_spg59_relaxed.cif,-1.0610425,Pm2AlSiPt6_gen_output0_spg_59_59_struct_000000_spg59,3.8,2.2271057451320084
CrystalFormer-alex20,formula_PmSm4GaNi2IrRh_gen_output1_spg_1_1_struct_000084_spg1_relaxed.cif,-0.0011496544,-0.0248253252887913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSm4GaNi2IrRh_gen_output1_spg_1_1_struct_000084_spg1_relaxed.cif,-0.55651224,PmSm4GaNi2IrRh_gen_output1_spg_1_1_struct_000084_spg1,3.6,1.4966629547095767
CrystalFormer-alex20,formula_PmEuAu_gen_output0_spg_107_107_struct_000005_spg107_relaxed.cif,-0.0004331097,-0.0303840609785735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmEuAu_gen_output0_spg_107_107_struct_000005_spg107_relaxed.cif,-0.5986503,PmEuAu_gen_output0_spg_107_107_struct_000005_spg107,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Pb6W_gen_output0_spg_150_150_struct_000023_spg150_relaxed.cif,-6.617606e-05,-2.6259107516566373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pb6W_gen_output0_spg_150_150_struct_000023_spg150_relaxed.cif,0.5862931,Pb6W_gen_output0_spg_150_150_struct_000023_spg150,1.7142857142857142,1.749635530559413
CrystalFormer-alex20,formula_Pm3In3Pt2_gen_output1_spg_189_189_struct_000014_spg189_relaxed.cif,-0.00020853058,-3.93317148297404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3In3Pt2_gen_output1_spg_189_189_struct_000014_spg189_relaxed.cif,-0.8436725,Pm3In3Pt2_gen_output1_spg_189_189_struct_000014_spg189,6.0,1.9364916731037085
CrystalFormer-alex20,formula_Pm5ZnIr4_gen_output5_spg_123_123_struct_000010_spg123_relaxed.cif,-0.0003963709,-1.038550954894084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5ZnIr4_gen_output5_spg_123_123_struct_000010_spg123_relaxed.cif,-0.5794776,Pm5ZnIr4_gen_output5_spg_123_123_struct_000010_spg123,8.0,0.0
CrystalFormer-alex20,formula_PmNd2Sc_gen_output2_spg_160_160_struct_000048_spg160_relaxed.cif,-0.00053597614,-9.158516347327933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNd2Sc_gen_output2_spg_160_160_struct_000048_spg160_relaxed.cif,0.017497912,PmNd2Sc_gen_output2_spg_160_160_struct_000048_spg160,12.0,0.0
CrystalFormer-alex20,formula_Pr2Sm2Ho3_gen_output0_spg_199_199_struct_000032_spg199_relaxed.cif,-0.00075402856,-1.5130515550318602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Sm2Ho3_gen_output0_spg_199_199_struct_000032_spg199_relaxed.cif,0.13702908,Pr2Sm2Ho3_gen_output0_spg_199_199_struct_000032_spg199,6.571428571428571,3.7361990944634345
CrystalFormer-alex20,formula_Pm4GaNi3_gen_output0_spg_25_25_struct_000020_spg25_relaxed.cif,-0.001602307,-0.0177727128654716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4GaNi3_gen_output0_spg_25_25_struct_000020_spg25_relaxed.cif,-0.4130342,Pm4GaNi3_gen_output0_spg_25_25_struct_000020_spg25,4.5,2.1213203435596424
CrystalFormer-alex20,formula_PmNdGe2Pd5_gen_output6_spg_123_123_struct_000037_spg123_relaxed.cif,0.00046446174,5.711233225026208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNdGe2Pd5_gen_output6_spg_123_123_struct_000037_spg123_relaxed.cif,-0.82256484,PmNdGe2Pd5_gen_output6_spg_123_123_struct_000037_spg123,6.666666666666667,5.395471352079548
CrystalFormer-alex20,formula_Pm2Mg3Zn4_gen_output0_spg_64_64_struct_000010_spg64_relaxed.cif,-0.0027516112,-0.6538706854394802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Mg3Zn4_gen_output0_spg_64_64_struct_000010_spg64_relaxed.cif,-0.29006314,Pm2Mg3Zn4_gen_output0_spg_64_64_struct_000010_spg64,6.888888888888889,0.3142696805273545
CrystalFormer-alex20,formula_Pr2Cl_gen_output0_spg_60_60_struct_000026_spg60_relaxed.cif,-0.0003983602,-1.04018017103459e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Cl_gen_output0_spg_60_60_struct_000026_spg60_relaxed.cif,-1.1010027,Pr2Cl_gen_output0_spg_60_60_struct_000026_spg60,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Pm3TmTh3_gen_output0_spg_176_176_struct_000113_spg176_relaxed.cif,-0.00031813607,5.302776323575999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3TmTh3_gen_output0_spg_176_176_struct_000113_spg176_relaxed.cif,0.021193728,Pm3TmTh3_gen_output0_spg_176_176_struct_000113_spg176,12.0,0.0
CrystalFormer-alex20,formula_Pm(AlCu)4_gen_output0_spg_137_137_struct_000008_spg137_relaxed.cif,0.00040702894,-2.1571074998799147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(AlCu)4_gen_output0_spg_137_137_struct_000008_spg137_relaxed.cif,-0.3662907,Pm(AlCu)4_gen_output0_spg_137_137_struct_000008_spg137,6.222222222222222,2.096440251568134
CrystalFormer-alex20,formula_PmTm4MgSe8_gen_output3_spg_160_160_struct_000005_spg160_relaxed.cif,1.0003606,-1.322560919622797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmTm4MgSe8_gen_output3_spg_160_160_struct_000005_spg160_relaxed.cif,-2.0250185,PmTm4MgSe8_gen_output3_spg_160_160_struct_000005_spg160,4.357142857142857,1.1088696211614302
CrystalFormer-alex20,formula_Pd3Pt3Au2_gen_output0_spg_47_47_struct_000038_spg47_relaxed.cif,-6.2625855e-05,-1.221051713103735e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pd3Pt3Au2_gen_output0_spg_47_47_struct_000038_spg47_relaxed.cif,-0.03699307,Pd3Pt3Au2_gen_output0_spg_47_47_struct_000038_spg47,12.0,0.0
CrystalFormer-alex20,formula_Pm2Y2HoTm_gen_output0_spg_51_51_struct_000009_spg51_relaxed.cif,-0.00058376044,-0.0573483368520026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Y2HoTm_gen_output0_spg_51_51_struct_000009_spg51_relaxed.cif,0.06461215,Pm2Y2HoTm_gen_output0_spg_51_51_struct_000009_spg51,8.0,3.1622776601683795
CrystalFormer-alex20,formula_Pr2InRuO6_gen_output1_spg_148_148_struct_000039_spg148_relaxed.cif,0.03137041,-0.9639227009379804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2InRuO6_gen_output1_spg_148_148_struct_000039_spg148_relaxed.cif,-2.6407921,Pr2InRuO6_gen_output1_spg_148_148_struct_000039_spg148,3.0,1.5491933384829668
CrystalFormer-alex20,formula_Pm(PPd2)2_gen_output0_spg_136_136_struct_000053_spg136_relaxed.cif,-2.7917325e-05,-5.0841081546455975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(PPd2)2_gen_output0_spg_136_136_struct_000053_spg136_relaxed.cif,-0.8205433,Pm(PPd2)2_gen_output0_spg_136_136_struct_000053_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_PmGaPb_gen_output4_spg_156_156_struct_000022_spg156_relaxed.cif,-6.8258494e-05,-7.932514068008738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmGaPb_gen_output4_spg_156_156_struct_000022_spg156_relaxed.cif,-0.46389475,PmGaPb_gen_output4_spg_156_156_struct_000022_spg156,5.0,1.4142135623730951
CrystalFormer-alex20,formula_PmY(HoSe3)2_gen_output0_spg_146_146_struct_000001_spg146_relaxed.cif,0.99920726,-0.0268366979435869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmY(HoSe3)2_gen_output0_spg_146_146_struct_000001_spg146_relaxed.cif,-2.1667874,PmY(HoSe3)2_gen_output0_spg_146_146_struct_000001_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_PmThZnAu_gen_output3_spg_38_38_struct_000065_spg38_relaxed.cif,0.0008356124,-0.036498534906531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmThZnAu_gen_output3_spg_38_38_struct_000065_spg38_relaxed.cif,-0.5038525,PmThZnAu_gen_output3_spg_38_38_struct_000065_spg38,4.5,2.5
CrystalFormer-alex20,formula_Pm4ZnIn12_gen_output1_spg_229_229_struct_000030_spg229_relaxed.cif,5.5745244e-05,-1.5263612578888903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4ZnIn12_gen_output1_spg_229_229_struct_000030_spg229_relaxed.cif,-0.4018358,Pm4ZnIn12_gen_output1_spg_229_229_struct_000030_spg229,7.764705882352941,5.185153146126827
CrystalFormer-alex20,formula_PmNpO4_gen_output0_spg_88_88_struct_000014_spg88_relaxed.cif,0.99829865,-4.159451712183318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNpO4_gen_output0_spg_88_88_struct_000014_spg88_relaxed.cif,-3.6968725,PmNpO4_gen_output0_spg_88_88_struct_000014_spg88,6.0,1.4142135623730951
CrystalFormer-alex20,formula_Pm2Mn2Ni15_gen_output15_spg_166_166_struct_000000_spg166_relaxed.cif,-0.0006267056,-8.614621540990204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Mn2Ni15_gen_output15_spg_166_166_struct_000000_spg166_relaxed.cif,-0.2296624,Pm2Mn2Ni15_gen_output15_spg_166_166_struct_000000_spg166,9.68421052631579,3.3095178783710506
CrystalFormer-alex20,formula_PmEuRh4_gen_output4_spg_216_216_struct_000000_spg216_relaxed.cif,-0.0031305403,-1.8491093565674933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmEuRh4_gen_output4_spg_216_216_struct_000000_spg216_relaxed.cif,-0.5692658,PmEuRh4_gen_output4_spg_216_216_struct_000000_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Pm2Pt3_gen_output0_spg_190_190_struct_000000_spg190_relaxed.cif,-0.0014882348,-1.2744794838707425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Pt3_gen_output0_spg_190_190_struct_000000_spg190_relaxed.cif,-0.9875306,Pm2Pt3_gen_output0_spg_190_190_struct_000000_spg190,5.2,3.429285639896449
CrystalFormer-alex20,formula_Pr4BiOs_gen_output3_spg_15_15_struct_000024_spg15_relaxed.cif,-0.0013148487,-8.173087561159445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr4BiOs_gen_output3_spg_15_15_struct_000024_spg15_relaxed.cif,-0.41482013,Pr4BiOs_gen_output3_spg_15_15_struct_000024_spg15,4.666666666666667,3.1446603773522015
CrystalFormer-alex20,formula_PmSm(YTl)2_gen_output0_spg_26_26_struct_000015_spg26_relaxed.cif,-6.119162e-05,-1.0961518818947517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSm(YTl)2_gen_output0_spg_26_26_struct_000015_spg26_relaxed.cif,-0.32536694,PmSm(YTl)2_gen_output0_spg_26_26_struct_000015_spg26,7.166666666666667,2.034425935955617
CrystalFormer-alex20,formula_Pr2YPaSb4_gen_output0_spg_10_10_struct_000227_spg10_relaxed.cif,-0.00081957877,5.7403387546033366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2YPaSb4_gen_output0_spg_10_10_struct_000227_spg10_relaxed.cif,-1.0780947,Pr2YPaSb4_gen_output0_spg_10_10_struct_000227_spg10,6.0,0.0
CrystalFormer-alex20,formula_Pm3NpAs4_gen_output0_spg_13_13_struct_000105_spg13_relaxed.cif,-0.00083666295,4.4675242786029534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3NpAs4_gen_output0_spg_13_13_struct_000105_spg13_relaxed.cif,-1.2488388,Pm3NpAs4_gen_output0_spg_13_13_struct_000105_spg13,6.0,0.0
CrystalFormer-alex20,formula_PbO2_gen_output0_spg_29_29_struct_000008_spg29_relaxed.cif,0.99759173,-0.2098449679170325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PbO2_gen_output0_spg_29_29_struct_000008_spg29_relaxed.cif,-0.63925636,PbO2_gen_output0_spg_29_29_struct_000008_spg29,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Pm2Ag3Au_gen_output0_spg_25_25_struct_000036_spg25_relaxed.cif,-0.0006900169,-1.2898108675975934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Ag3Au_gen_output0_spg_25_25_struct_000036_spg25_relaxed.cif,-0.41594097,Pm2Ag3Au_gen_output0_spg_25_25_struct_000036_spg25,6.333333333333333,4.749268949591669
CrystalFormer-alex20,formula_PmY2ScAlCo_gen_output0_spg_6_6_struct_000046_spg6_relaxed.cif,-0.0008612722,-0.5501281898800064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmY2ScAlCo_gen_output0_spg_6_6_struct_000046_spg6_relaxed.cif,-0.27615923,PmY2ScAlCo_gen_output0_spg_6_6_struct_000046_spg6,2.3333333333333335,0.7453559924999299
CrystalFormer-alex20,formula_PmPrNd2_gen_output0_spg_156_156_struct_000072_spg156_relaxed.cif,-0.00046745315,-0.2446174200011523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmPrNd2_gen_output0_spg_156_156_struct_000072_spg156_relaxed.cif,0.019153014,PmPrNd2_gen_output0_spg_156_156_struct_000072_spg156,12.0,0.0
CrystalFormer-alex20,formula_Pm2Al3Ge4_gen_output0_spg_64_64_struct_000001_spg64_relaxed.cif,0.0006303787,-0.9155908558212412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Al3Ge4_gen_output0_spg_64_64_struct_000001_spg64_relaxed.cif,-0.4598757,Pm2Al3Ge4_gen_output0_spg_64_64_struct_000001_spg64,5.333333333333333,2.70801280154532
CrystalFormer-alex20,formula_Pr2BeGa3Cu4_gen_output0_spg_115_115_struct_000042_spg115_relaxed.cif,-0.0008318499,-1.3504296430264662e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2BeGa3Cu4_gen_output0_spg_115_115_struct_000042_spg115_relaxed.cif,-0.37825805,Pr2BeGa3Cu4_gen_output0_spg_115_115_struct_000042_spg115,7.0,5.019960159204453
CrystalFormer-alex20,formula_Pr3TmS4_gen_output0_spg_13_13_struct_000001_spg13_relaxed.cif,-0.0007946305,-6.222402535893839e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3TmS4_gen_output0_spg_13_13_struct_000001_spg13_relaxed.cif,-2.2582653,Pr3TmS4_gen_output0_spg_13_13_struct_000001_spg13,6.0,0.0
CrystalFormer-alex20,formula_Pm2NpO6_gen_output1_spg_136_136_struct_000020_spg136_relaxed.cif,0.9984493,-2.990442003894377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2NpO6_gen_output1_spg_136_136_struct_000020_spg136_relaxed.cif,-3.708453,Pm2NpO6_gen_output1_spg_136_136_struct_000020_spg136,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_PmMg3Hg_gen_output12_spg_62_62_struct_000015_spg62_relaxed.cif,-0.0016837977,-1.2090521031477796e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmMg3Hg_gen_output12_spg_62_62_struct_000015_spg62_relaxed.cif,-0.22571301,PmMg3Hg_gen_output12_spg_62_62_struct_000015_spg62,5.8,2.315167380558045
CrystalFormer-alex20,formula_PaTcGe_gen_output0_spg_198_198_struct_000161_spg198_relaxed.cif,0.0006676167,-1.0991412209252027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTcGe_gen_output0_spg_198_198_struct_000161_spg198_relaxed.cif,-0.17811613,PaTcGe_gen_output0_spg_198_198_struct_000161_spg198,4.0,1.4142135623730951
CrystalFormer-alex20,formula_PbAu2_gen_output1_spg_141_141_struct_000076_spg141_relaxed.cif,0.00020462647,-0.321482827411701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PbAu2_gen_output1_spg_141_141_struct_000076_spg141_relaxed.cif,-0.027258769,PbAu2_gen_output1_spg_141_141_struct_000076_spg141,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_PmYSi_gen_output4_spg_189_189_struct_000042_spg189_relaxed.cif,-0.00039585307,-9.846267239170949e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmYSi_gen_output4_spg_189_189_struct_000042_spg189_relaxed.cif,-0.5538014,PmYSi_gen_output4_spg_189_189_struct_000042_spg189,6.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Pm(Ga3Rh2)2_gen_output3_spg_187_187_struct_000006_spg187_relaxed.cif,-0.0016046837,-1.064567723034152e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(Ga3Rh2)2_gen_output3_spg_187_187_struct_000006_spg187_relaxed.cif,-0.695482,Pm(Ga3Rh2)2_gen_output3_spg_187_187_struct_000006_spg187,6.0,2.335496832484569
CrystalFormer-alex20,formula_PbWO3_gen_output0_spg_161_161_struct_000070_spg161_relaxed.cif,0.996987,-14.959091311579993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PbWO3_gen_output0_spg_161_161_struct_000070_spg161_relaxed.cif,-1.7621769,PbWO3_gen_output0_spg_161_161_struct_000070_spg161,3.0,1.5491933384829668
CrystalFormer-alex20,formula_PmHo2Ir_gen_output13_spg_62_62_struct_000000_spg62_relaxed.cif,1.392141e-05,-2.533957666796025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHo2Ir_gen_output13_spg_62_62_struct_000000_spg62_relaxed.cif,-0.5575422,PmHo2Ir_gen_output13_spg_62_62_struct_000000_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_PmNdSe2O_gen_output0_spg_129_129_struct_000004_spg129_relaxed.cif,0.9998169,-0.9763611896343664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNdSe2O_gen_output0_spg_129_129_struct_000004_spg129_relaxed.cif,-2.7183104,PmNdSe2O_gen_output0_spg_129_129_struct_000004_spg129,3.8,1.4696938456699067
CrystalFormer-alex20,formula_Pm3Eu_gen_output4_spg_221_221_struct_000024_spg221_relaxed.cif,-0.000841856,-6.831468048322908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Eu_gen_output4_spg_221_221_struct_000024_spg221_relaxed.cif,0.040931582,Pm3Eu_gen_output4_spg_221_221_struct_000024_spg221,12.0,0.0
CrystalFormer-alex20,formula_Pm2ZnGe4Pt3_gen_output0_spg_115_115_struct_000003_spg115_relaxed.cif,3.2633543e-05,-1.251693074774974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2ZnGe4Pt3_gen_output0_spg_115_115_struct_000003_spg115_relaxed.cif,-0.8006598,Pm2ZnGe4Pt3_gen_output0_spg_115_115_struct_000003_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pm(PrSm)3_gen_output0_spg_176_176_struct_000006_spg176_relaxed.cif,-0.0009573102,-0.2492551594408066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(PrSm)3_gen_output0_spg_176_176_struct_000006_spg176_relaxed.cif,0.016701415,Pm(PrSm)3_gen_output0_spg_176_176_struct_000006_spg176,12.0,0.0
CrystalFormer-alex20,formula_Pm2Y2Rh3_gen_output0_spg_199_199_struct_000021_spg199_relaxed.cif,-0.002012927,-1.2411660909326564e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Y2Rh3_gen_output0_spg_199_199_struct_000021_spg199_relaxed.cif,-0.6898742,Pm2Y2Rh3_gen_output0_spg_199_199_struct_000021_spg199,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Pr3Ni2Pb3_gen_output5_spg_189_189_struct_000061_spg189_relaxed.cif,-0.0005438328,-1.861679851490008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3Ni2Pb3_gen_output5_spg_189_189_struct_000061_spg189_relaxed.cif,-0.48964968,Pr3Ni2Pb3_gen_output5_spg_189_189_struct_000061_spg189,6.75,3.6996621467371855
CrystalFormer-alex20,formula_Pr3Ge3Rh2_gen_output5_spg_63_63_struct_000005_spg63_relaxed.cif,-6.6906214e-06,-1.220575181000355e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3Ge3Rh2_gen_output5_spg_63_63_struct_000005_spg63_relaxed.cif,-0.8977034,Pr3Ge3Rh2_gen_output5_spg_63_63_struct_000005_spg63,5.375,3.9031237489989987
CrystalFormer-alex20,formula_PmHo_gen_output0_spg_59_59_struct_000027_spg59_relaxed.cif,-0.00049769133,-0.3713462558070071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHo_gen_output0_spg_59_59_struct_000027_spg59_relaxed.cif,0.020097062,PmHo_gen_output0_spg_59_59_struct_000027_spg59,12.0,0.0
CrystalFormer-alex20,formula_Pr2ZnGe_gen_output0_spg_38_38_struct_000054_spg38_relaxed.cif,-0.0009923913,-0.1195033062561891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2ZnGe_gen_output0_spg_38_38_struct_000054_spg38_relaxed.cif,-0.6109972,Pr2ZnGe_gen_output0_spg_38_38_struct_000054_spg38,4.5,2.5
CrystalFormer-alex20,formula_Pm12TlPd6_gen_output1_spg_204_204_struct_000003_spg204_relaxed.cif,-0.0005249232,-0.6860519088985596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm12TlPd6_gen_output1_spg_204_204_struct_000003_spg204_relaxed.cif,-0.56522524,Pm12TlPd6_gen_output1_spg_204_204_struct_000003_spg204,2.210526315789474,2.483184444649568
CrystalFormer-alex20,formula_PmPPt_gen_output0_spg_109_109_struct_000001_spg109_relaxed.cif,-0.0009100251,-5.5478301351538534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmPPt_gen_output0_spg_109_109_struct_000001_spg109_relaxed.cif,-1.2963067,PmPPt_gen_output0_spg_109_109_struct_000001_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Pr2PbWO6_gen_output4_spg_2_2_struct_000026_spg2_relaxed.cif,0.9990959,-2.688941265486069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2PbWO6_gen_output4_spg_2_2_struct_000026_spg2_relaxed.cif,-2.869635,Pr2PbWO6_gen_output4_spg_2_2_struct_000026_spg2,2.8,2.2715633383201097
CrystalFormer-alex20,formula_Pr2MgZn3Ag4_gen_output0_spg_115_115_struct_000173_spg115_relaxed.cif,-0.001286909,-0.8654471901802956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2MgZn3Ag4_gen_output0_spg_115_115_struct_000173_spg115_relaxed.cif,-0.2896022,Pr2MgZn3Ag4_gen_output0_spg_115_115_struct_000173_spg115,6.0,1.6733200530681511
CrystalFormer-alex20,formula_Pr3Er4Tl_gen_output1_spg_31_31_struct_000007_spg31_relaxed.cif,-0.00085332245,-0.5737543900000672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3Er4Tl_gen_output1_spg_31_31_struct_000007_spg31_relaxed.cif,-0.07074156,Pr3Er4Tl_gen_output1_spg_31_31_struct_000007_spg31,10.125,1.7633419974582356
CrystalFormer-alex20,formula_PmNd2ScS6_gen_output0_spg_146_146_struct_000116_spg146_relaxed.cif,0.9997417,-0.0339540935648606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNd2ScS6_gen_output0_spg_146_146_struct_000116_spg146_relaxed.cif,-2.3025641,PmNd2ScS6_gen_output0_spg_146_146_struct_000116_spg146,3.9,1.7578395831246945
CrystalFormer-alex20,formula_PaSiIr_gen_output0_spg_198_198_struct_000132_spg198_relaxed.cif,0.0005928762,-0.0126720962490131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSiIr_gen_output0_spg_198_198_struct_000132_spg198_relaxed.cif,-0.9002435,PaSiIr_gen_output0_spg_198_198_struct_000132_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Pr2Cd5Hg3_gen_output0_spg_72_72_struct_000050_spg72_relaxed.cif,-0.0022225082,-0.3748616538671215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Cd5Hg3_gen_output0_spg_72_72_struct_000050_spg72_relaxed.cif,-0.2646288,Pr2Cd5Hg3_gen_output0_spg_72_72_struct_000050_spg72,6.0,2.04939015319192
CrystalFormer-alex20,formula_PmYTmCd_gen_output1_spg_99_99_struct_000000_spg99_relaxed.cif,-0.00083140284,-5.997107156739457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmYTmCd_gen_output1_spg_99_99_struct_000000_spg99_relaxed.cif,-0.16124904,PmYTmCd_gen_output1_spg_99_99_struct_000000_spg99,8.0,2.8284271247461903
CrystalFormer-alex20,formula_Pm4Pr4Mg_gen_output0_spg_58_58_struct_000008_spg58_relaxed.cif,-0.0007708743,-0.5219111734301581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Pr4Mg_gen_output0_spg_58_58_struct_000008_spg58_relaxed.cif,0.018608704,Pm4Pr4Mg_gen_output0_spg_58_58_struct_000008_spg58,12.0,0.0
CrystalFormer-alex20,formula_PmGa6_gen_output0_spg_125_125_struct_000033_spg125_relaxed.cif,-0.0008010827,-1.061874328609886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmGa6_gen_output0_spg_125_125_struct_000033_spg125_relaxed.cif,-0.32657704,PmGa6_gen_output0_spg_125_125_struct_000033_spg125,4.857142857142857,3.0438965360946453
CrystalFormer-alex20,formula_PmHo2NpO8_gen_output0_spg_47_47_struct_000012_spg47_relaxed.cif,0.99926436,-3.0825480024563414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHo2NpO8_gen_output0_spg_47_47_struct_000012_spg47_relaxed.cif,-3.6480095,PmHo2NpO8_gen_output0_spg_47_47_struct_000012_spg47,4.166666666666667,2.6718699236469
CrystalFormer-alex20,formula_Pr2Sn3Pd4_gen_output0_spg_64_64_struct_000024_spg64_relaxed.cif,0.00088495016,-1.3019337565702738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Sn3Pd4_gen_output0_spg_64_64_struct_000024_spg64_relaxed.cif,-0.8113544,Pr2Sn3Pd4_gen_output0_spg_64_64_struct_000024_spg64,5.555555555555555,1.5713484026367721
CrystalFormer-alex20,formula_Pm2HoScO6_gen_output0_spg_14_14_struct_000023_spg14_relaxed.cif,1.0009016,-0.2925850878340995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2HoScO6_gen_output0_spg_14_14_struct_000023_spg14_relaxed.cif,-3.8920062,Pm2HoScO6_gen_output0_spg_14_14_struct_000023_spg14,3.6,1.3564659966250536
CrystalFormer-alex20,formula_Pr2FeP4Ir3_gen_output0_spg_115_115_struct_000059_spg115_relaxed.cif,-0.0005411655,-0.0714916877323302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2FeP4Ir3_gen_output0_spg_115_115_struct_000059_spg115_relaxed.cif,-0.95802736,Pr2FeP4Ir3_gen_output0_spg_115_115_struct_000059_spg115,7.0,5.019960159204453
CrystalFormer-alex20,formula_Pm(SiRh2)2_gen_output0_spg_136_136_struct_000155_spg136_relaxed.cif,-0.00047498196,-1.3381376730080534e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(SiRh2)2_gen_output0_spg_136_136_struct_000155_spg136_relaxed.cif,-0.91634774,Pm(SiRh2)2_gen_output0_spg_136_136_struct_000155_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_PmDy(YP2)2_gen_output0_spg_10_10_struct_000048_spg10_relaxed.cif,-0.0018938184,-6.538372533054065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmDy(YP2)2_gen_output0_spg_10_10_struct_000048_spg10_relaxed.cif,-1.5791519,PmDy(YP2)2_gen_output0_spg_10_10_struct_000048_spg10,6.0,0.0
CrystalFormer-alex20,formula_PmO_gen_output7_spg_194_194_struct_000080_spg194_relaxed.cif,-2.2042543e-05,-0.0015863793594572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmO_gen_output7_spg_194_194_struct_000080_spg194_relaxed.cif,-1.7259175,PmO_gen_output7_spg_194_194_struct_000080_spg194,2.0,1.0
CrystalFormer-alex20,formula_Pm(Al3Cu2)2_gen_output3_spg_187_187_struct_000004_spg187_relaxed.cif,-3.9450824e-06,-3.5979330099968066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(Al3Cu2)2_gen_output3_spg_187_187_struct_000004_spg187_relaxed.cif,-0.35673413,Pm(Al3Cu2)2_gen_output3_spg_187_187_struct_000004_spg187,6.545454545454546,2.4995867427031855
CrystalFormer-alex20,formula_Pm2Sm2YHo_gen_output0_spg_51_51_struct_000005_spg51_relaxed.cif,-0.00064344704,5.605076068567085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Sm2YHo_gen_output0_spg_51_51_struct_000005_spg51_relaxed.cif,0.040975437,Pm2Sm2YHo_gen_output0_spg_51_51_struct_000005_spg51,7.333333333333333,2.3570226039551585
CrystalFormer-alex20,formula_Pm4Sm5Y4_gen_output1_spg_87_87_struct_000000_spg87_relaxed.cif,-0.00049502775,-0.3379825547483809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Sm5Y4_gen_output1_spg_87_87_struct_000000_spg87_relaxed.cif,0.016433626,Pm4Sm5Y4_gen_output1_spg_87_87_struct_000000_spg87,12.0,0.0
CrystalFormer-alex20,formula_Pm3Hg2Au_gen_output2_spg_164_164_struct_000083_spg164_relaxed.cif,-0.00065741315,-2.8116398872002773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Hg2Au_gen_output2_spg_164_164_struct_000083_spg164_relaxed.cif,-0.5680895,Pm3Hg2Au_gen_output2_spg_164_164_struct_000083_spg164,8.0,0.0
CrystalFormer-alex20,formula_Pm5GeRh2_gen_output0_spg_140_140_struct_000130_spg140_relaxed.cif,-0.00031527132,-0.983305943080826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5GeRh2_gen_output0_spg_140_140_struct_000130_spg140_relaxed.cif,-0.6189935,Pm5GeRh2_gen_output0_spg_140_140_struct_000130_spg140,6.25,1.920286436967152
CrystalFormer-alex20,formula_Pr4DyY2_gen_output0_spg_43_43_struct_000004_spg43_relaxed.cif,-0.001347132,-0.7629233412781999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr4DyY2_gen_output0_spg_43_43_struct_000004_spg43_relaxed.cif,0.023329735,Pr4DyY2_gen_output0_spg_43_43_struct_000004_spg43,10.571428571428571,0.7284313590846836
CrystalFormer-alex20,formula_Pr2Nd2Co3_gen_output0_spg_199_199_struct_000007_spg199_relaxed.cif,-0.0010407753,-1.1172170467345285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Nd2Co3_gen_output0_spg_199_199_struct_000007_spg199_relaxed.cif,-0.0007010102,Pr2Nd2Co3_gen_output0_spg_199_199_struct_000007_spg199,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Pm5ScTe8_gen_output1_spg_82_82_struct_000046_spg82_relaxed.cif,1.0002989,-0.0092192074845823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5ScTe8_gen_output1_spg_82_82_struct_000046_spg82_relaxed.cif,-1.6493349,Pm5ScTe8_gen_output1_spg_82_82_struct_000046_spg82,3.142857142857143,1.5518257844571735
CrystalFormer-alex20,formula_Pr12SmCo6_gen_output0_spg_204_204_struct_000064_spg204_relaxed.cif,-0.001251027,-0.6101659978957332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr12SmCo6_gen_output0_spg_204_204_struct_000064_spg204_relaxed.cif,-0.051309958,Pr12SmCo6_gen_output0_spg_204_204_struct_000064_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Pm4BiTePbSe_gen_output0_spg_10_10_struct_000164_spg10_relaxed.cif,-0.00022313371,-4.5205934919716944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4BiTePbSe_gen_output0_spg_10_10_struct_000164_spg10_relaxed.cif,-1.2654991,Pm4BiTePbSe_gen_output0_spg_10_10_struct_000164_spg10,6.0,0.0
CrystalFormer-alex20,formula_PaSnBi2_gen_output0_spg_123_123_struct_000069_spg123_relaxed.cif,-0.00031632558,-0.240819104165567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSnBi2_gen_output0_spg_123_123_struct_000069_spg123_relaxed.cif,-0.23222727,PaSnBi2_gen_output0_spg_123_123_struct_000069_spg123,10.0,0.0
CrystalFormer-alex20,formula_PmAlGaPd2_gen_output0_spg_119_119_struct_000147_spg119_relaxed.cif,-0.0009218529,-0.2341980350621826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmAlGaPd2_gen_output0_spg_119_119_struct_000147_spg119_relaxed.cif,-0.80730784,PmAlGaPd2_gen_output0_spg_119_119_struct_000147_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pm6TlHg8_gen_output0_spg_147_147_struct_000056_spg147_relaxed.cif,-0.0013234168,-0.0418880596699774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm6TlHg8_gen_output0_spg_147_147_struct_000056_spg147_relaxed.cif,-0.35918337,Pm6TlHg8_gen_output0_spg_147_147_struct_000056_spg147,4.533333333333333,1.4544949486180951
CrystalFormer-alex20,formula_Pr2DyYO6_gen_output0_spg_146_146_struct_000009_spg146_relaxed.cif,0.99950266,-0.0189531673502735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2DyYO6_gen_output0_spg_146_146_struct_000009_spg146_relaxed.cif,-3.8675735,Pr2DyYO6_gen_output0_spg_146_146_struct_000009_spg146,4.2,1.4696938456699067
CrystalFormer-alex20,formula_PmNi3Ge2_gen_output3_spg_191_191_struct_000019_spg191_relaxed.cif,-0.00040360913,-0.7337114637080114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNi3Ge2_gen_output3_spg_191_191_struct_000019_spg191_relaxed.cif,-0.58786315,PmNi3Ge2_gen_output3_spg_191_191_struct_000019_spg191,6.333333333333333,2.924988129130708
CrystalFormer-alex20,formula_Pr3ClO4_gen_output0_spg_9_9_struct_000001_spg9_relaxed.cif,0.9993607,-0.6462224698736491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3ClO4_gen_output0_spg_9_9_struct_000001_spg9_relaxed.cif,-3.5887897,Pr3ClO4_gen_output0_spg_9_9_struct_000001_spg9,3.375,0.4841229182759271
CrystalFormer-alex20,formula_Pm(GeRh)2_gen_output0_spg_119_119_struct_000215_spg119_relaxed.cif,0.0002986826,-6.728751501370244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(GeRh)2_gen_output0_spg_119_119_struct_000215_spg119_relaxed.cif,-0.8633473,Pm(GeRh)2_gen_output0_spg_119_119_struct_000215_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_PdPt2_gen_output17_spg_62_62_struct_000028_spg62_relaxed.cif,-0.000487566,1.3871852564504392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PdPt2_gen_output17_spg_62_62_struct_000028_spg62_relaxed.cif,-0.046863794,PdPt2_gen_output17_spg_62_62_struct_000028_spg62,12.0,0.0
CrystalFormer-alex20,formula_Pm4DyY4_gen_output0_spg_84_84_struct_000003_spg84_relaxed.cif,-0.0015174039,-0.9090999373885418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4DyY4_gen_output0_spg_84_84_struct_000003_spg84_relaxed.cif,0.23292416,Pm4DyY4_gen_output0_spg_84_84_struct_000003_spg84,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Pm2Nd3Tl4_gen_output4_spg_164_164_struct_000016_spg164_relaxed.cif,1.5959144e-05,-2.8769705027295323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Nd3Tl4_gen_output4_spg_164_164_struct_000016_spg164_relaxed.cif,-0.36308455,Pm2Nd3Tl4_gen_output4_spg_164_164_struct_000016_spg164,7.555555555555555,0.49690399499995325
CrystalFormer-alex20,formula_Pm3Cu8_gen_output0_spg_217_217_struct_000024_spg217_relaxed.cif,-0.00040253252,-0.2729410444348974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Cu8_gen_output0_spg_217_217_struct_000024_spg217_relaxed.cif,-0.16674891,Pm3Cu8_gen_output0_spg_217_217_struct_000024_spg217,6.181818181818182,1.6958871005616027
CrystalFormer-alex20,formula_Pm3TmN4_gen_output0_spg_13_13_struct_000099_spg13_relaxed.cif,1.000555,-6.785452919769335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3TmN4_gen_output0_spg_13_13_struct_000099_spg13_relaxed.cif,-1.6625415,Pm3TmN4_gen_output0_spg_13_13_struct_000099_spg13,6.0,0.0
CrystalFormer-alex20,formula_Pm2In2TeSe4_gen_output1_spg_36_36_struct_000092_spg36_relaxed.cif,0.9977088,-1.016602796337341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2In2TeSe4_gen_output1_spg_36_36_struct_000092_spg36_relaxed.cif,-1.2982483,Pm2In2TeSe4_gen_output1_spg_36_36_struct_000092_spg36,3.111111111111111,1.5947444549341472
CrystalFormer-alex20,formula_Pm5(HgPd)2_gen_output0_spg_64_64_struct_000048_spg64_relaxed.cif,0.00014391541,-0.2237978136549885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5(HgPd)2_gen_output0_spg_64_64_struct_000048_spg64_relaxed.cif,-0.5586287,Pm5(HgPd)2_gen_output0_spg_64_64_struct_000048_spg64,5.777777777777778,0.9162456945817022
CrystalFormer-alex20,formula_Pm4SiAs2_gen_output0_spg_122_122_struct_000003_spg122_relaxed.cif,-0.001369752,-9.372116249317977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4SiAs2_gen_output0_spg_122_122_struct_000003_spg122_relaxed.cif,-1.0581897,Pm4SiAs2_gen_output0_spg_122_122_struct_000003_spg122,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_PmY(HoTl)2_gen_output0_spg_26_26_struct_000021_spg26_relaxed.cif,-0.0005832538,-6.268016161010371e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmY(HoTl)2_gen_output0_spg_26_26_struct_000021_spg26_relaxed.cif,-0.29504824,PmY(HoTl)2_gen_output0_spg_26_26_struct_000021_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_PmHo2ScTl2_gen_output0_spg_26_26_struct_000003_spg26_relaxed.cif,-0.00061879307,-8.125967779432028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHo2ScTl2_gen_output0_spg_26_26_struct_000003_spg26_relaxed.cif,-0.27647993,PmHo2ScTl2_gen_output0_spg_26_26_struct_000003_spg26,7.0,5.0
CrystalFormer-alex20,formula_Pm(CuI2)2_gen_output0_spg_97_97_struct_000029_spg97_relaxed.cif,0.99699163,-0.6333993022666284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(CuI2)2_gen_output0_spg_97_97_struct_000029_spg97_relaxed.cif,-0.6388247,Pm(CuI2)2_gen_output0_spg_97_97_struct_000029_spg97,3.4285714285714284,2.060315014550851
CrystalFormer-alex20,formula_Pr2Tl3Pd4_gen_output0_spg_64_64_struct_000037_spg64_relaxed.cif,-0.00076881796,-9.392663154729077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Tl3Pd4_gen_output0_spg_64_64_struct_000037_spg64_relaxed.cif,-0.57807404,Pr2Tl3Pd4_gen_output0_spg_64_64_struct_000037_spg64,6.444444444444445,0.8314794192830981
CrystalFormer-alex20,formula_Pr3GaOs_gen_output0_spg_69_69_struct_000044_spg69_relaxed.cif,-0.0008517429,-0.6341460432574243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3GaOs_gen_output0_spg_69_69_struct_000044_spg69_relaxed.cif,-0.25524354,Pr3GaOs_gen_output0_spg_69_69_struct_000044_spg69,3.4,2.4979991993593593
CrystalFormer-alex20,formula_PmY4Ho_gen_output3_spg_191_191_struct_000043_spg191_relaxed.cif,-0.00081992894,-1.3795288970234345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmY4Ho_gen_output3_spg_191_191_struct_000043_spg191_relaxed.cif,0.031320736,PmY4Ho_gen_output3_spg_191_191_struct_000043_spg191,8.0,4.242640687119285
CrystalFormer-alex20,formula_Pr3HoTl2_gen_output0_spg_26_26_struct_000031_spg26_relaxed.cif,-0.0008661747,2.3163344337237573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3HoTl2_gen_output0_spg_26_26_struct_000031_spg26_relaxed.cif,-0.29754964,Pr3HoTl2_gen_output0_spg_26_26_struct_000031_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_Pr2Ni2Br_gen_output2_spg_166_166_struct_000082_spg166_relaxed.cif,-0.00036084652,-1.1475120997694904e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ni2Br_gen_output2_spg_166_166_struct_000082_spg166_relaxed.cif,-0.8559327,Pr2Ni2Br_gen_output2_spg_166_166_struct_000082_spg166,4.8,1.4696938456699067
CrystalFormer-alex20,formula_Pr3SmSn2_gen_output0_spg_26_26_struct_000063_spg26_relaxed.cif,0.00045300275,-0.0463285768487925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3SmSn2_gen_output0_spg_26_26_struct_000063_spg26_relaxed.cif,-0.5608587,Pr3SmSn2_gen_output0_spg_26_26_struct_000063_spg26,6.5,0.9574271077563381
CrystalFormer-alex20,formula_PaSnO3_gen_output0_spg_148_148_struct_000158_spg148_relaxed.cif,0.0017348863,-2.1507811804958843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSnO3_gen_output0_spg_148_148_struct_000158_spg148_relaxed.cif,-2.9313436,PaSnO3_gen_output0_spg_148_148_struct_000158_spg148,3.6,1.2000000000000002
CrystalFormer-alex20,formula_Pr2Dy2HoEr_gen_output0_spg_58_58_struct_000010_spg58_relaxed.cif,-0.00097472966,-0.9911713642982616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Dy2HoEr_gen_output0_spg_58_58_struct_000010_spg58_relaxed.cif,0.048706904,Pr2Dy2HoEr_gen_output0_spg_58_58_struct_000010_spg58,8.0,4.242640687119285
CrystalFormer-alex20,formula_PmPr(WO4)2_gen_output1_spg_82_82_struct_000034_spg82_relaxed.cif,0.99960434,-1.887730808810422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmPr(WO4)2_gen_output1_spg_82_82_struct_000034_spg82_relaxed.cif,-2.9310987,PmPr(WO4)2_gen_output1_spg_82_82_struct_000034_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Pr3SbP_gen_output11_spg_62_62_struct_000010_spg62_relaxed.cif,-0.0006222129,-1.1195669977778277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3SbP_gen_output11_spg_62_62_struct_000010_spg62_relaxed.cif,-1.1677647,Pr3SbP_gen_output11_spg_62_62_struct_000010_spg62,4.0,2.6076809620810595
CrystalFormer-alex20,formula_Pm3TmTl2_gen_output0_spg_26_26_struct_000058_spg26_relaxed.cif,-0.0003053099,-0.6725344382425428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3TmTl2_gen_output0_spg_26_26_struct_000058_spg26_relaxed.cif,-0.25276574,Pm3TmTl2_gen_output0_spg_26_26_struct_000058_spg26,5.666666666666667,2.3570226039551585
CrystalFormer-alex20,formula_Pr4CdInHg2_gen_output9_spg_166_166_struct_000036_spg166_relaxed.cif,-0.0011264756,-1.4733799140865712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr4CdInHg2_gen_output9_spg_166_166_struct_000036_spg166_relaxed.cif,-0.4397696,Pr4CdInHg2_gen_output9_spg_166_166_struct_000036_spg166,8.0,0.0
CrystalFormer-alex20,formula_PaTl3(AsO4)2_gen_output6_spg_164_164_struct_000011_spg164_relaxed.cif,0.9995289,-2.626525134233097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTl3(AsO4)2_gen_output6_spg_164_164_struct_000011_spg164_relaxed.cif,-2.0854428,PaTl3(AsO4)2_gen_output6_spg_164_164_struct_000011_spg164,2.5714285714285716,3.040542379113252
CrystalFormer-alex20,formula_PmMgBi3_gen_output0_spg_57_57_struct_000001_spg57_relaxed.cif,-0.0014849827,-0.7714173839830608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmMgBi3_gen_output0_spg_57_57_struct_000001_spg57_relaxed.cif,-0.43782586,PmMgBi3_gen_output0_spg_57_57_struct_000001_spg57,7.4,0.8
CrystalFormer-alex20,formula_Pr14SmIn_gen_output0_spg_38_38_struct_000004_spg38_relaxed.cif,-0.0010494217,-0.3193516744745213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr14SmIn_gen_output0_spg_38_38_struct_000004_spg38_relaxed.cif,-0.035399094,Pr14SmIn_gen_output0_spg_38_38_struct_000004_spg38,12.0,0.0
CrystalFormer-alex20,formula_Pm6SmRhCl12_gen_output2_spg_148_148_struct_000011_spg148_relaxed.cif,0.017624116,-1.040740306866069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm6SmRhCl12_gen_output2_spg_148_148_struct_000011_spg148_relaxed.cif,-2.3086667,Pm6SmRhCl12_gen_output2_spg_148_148_struct_000011_spg148,4.2,1.4696938456699071
CrystalFormer-alex20,formula_Pm5In2Ir_gen_output0_spg_55_55_struct_000012_spg55_relaxed.cif,-7.959083e-05,-1.4478048537486718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5In2Ir_gen_output0_spg_55_55_struct_000012_spg55_relaxed.cif,-0.48819083,Pm5In2Ir_gen_output0_spg_55_55_struct_000012_spg55,5.0,3.2015621187164243
CrystalFormer-alex20,formula_Pr2Nd4Pb3O2_gen_output5_spg_139_139_struct_000000_spg139_relaxed.cif,-0.0020243637,-0.2786466762893661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Nd4Pb3O2_gen_output5_spg_139_139_struct_000000_spg139_relaxed.cif,-1.6056131,Pr2Nd4Pb3O2_gen_output5_spg_139_139_struct_000000_spg139,4.181818181818182,3.0396824540546343
CrystalFormer-alex20,formula_PaSnO_gen_output0_spg_70_70_struct_000077_spg70_relaxed.cif,-0.0013673268,-3.6974392569932633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSnO_gen_output0_spg_70_70_struct_000077_spg70_relaxed.cif,-1.8571242,PaSnO_gen_output0_spg_70_70_struct_000077_spg70,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_PaTl2FeO4_gen_output0_spg_42_42_struct_000048_spg42_relaxed.cif,-0.0006828755,-8.300126503253155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTl2FeO4_gen_output0_spg_42_42_struct_000048_spg42_relaxed.cif,-2.0880907,PaTl2FeO4_gen_output0_spg_42_42_struct_000048_spg42,3.0,1.3228756555322954
CrystalFormer-alex20,formula_Pm2NpTe4_gen_output0_spg_122_122_struct_000214_spg122_relaxed.cif,0.00014705956,-1.2864951478684788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2NpTe4_gen_output0_spg_122_122_struct_000214_spg122_relaxed.cif,-1.399277,Pm2NpTe4_gen_output0_spg_122_122_struct_000214_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Pm(Pr2Sm)2_gen_output11_spg_12_12_struct_000044_spg12_relaxed.cif,-0.0010653846,-0.7287784992361565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(Pr2Sm)2_gen_output11_spg_12_12_struct_000044_spg12_relaxed.cif,0.03128332,Pm(Pr2Sm)2_gen_output11_spg_12_12_struct_000044_spg12,8.0,3.779644730092272
CrystalFormer-alex20,formula_Pm4DyY3_gen_output0_spg_107_107_struct_000079_spg107_relaxed.cif,-0.0009727627,-0.3796827219607819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4DyY3_gen_output0_spg_107_107_struct_000079_spg107_relaxed.cif,0.015570834,Pm4DyY3_gen_output0_spg_107_107_struct_000079_spg107,12.0,0.0
CrystalFormer-alex20,formula_Pr2GaCu4Sn3_gen_output1_spg_115_115_struct_000041_spg115_relaxed.cif,0.00032829866,-0.7499920029666229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2GaCu4Sn3_gen_output1_spg_115_115_struct_000041_spg115_relaxed.cif,-0.43529382,Pr2GaCu4Sn3_gen_output1_spg_115_115_struct_000041_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_PmYAlHg_gen_output0_spg_216_216_struct_000039_spg216_relaxed.cif,-0.0008626878,-0.0873678696786117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmYAlHg_gen_output0_spg_216_216_struct_000039_spg216_relaxed.cif,-0.44937995,PmYAlHg_gen_output0_spg_216_216_struct_000039_spg216,8.0,0.0
CrystalFormer-alex20,formula_Pm2AlCo5B2_gen_output3_spg_127_127_struct_000005_spg127_relaxed.cif,-0.001285024,9.769862160784589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2AlCo5B2_gen_output3_spg_127_127_struct_000005_spg127_relaxed.cif,-0.33644032,Pm2AlCo5B2_gen_output3_spg_127_127_struct_000005_spg127,5.8,4.118252056394801
CrystalFormer-alex20,formula_Pm3(PrY)4_gen_output5_spg_2_2_struct_000003_spg2_relaxed.cif,-0.0011603646,-0.3017335596816901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3(PrY)4_gen_output5_spg_2_2_struct_000003_spg2_relaxed.cif,0.034692988,Pm3(PrY)4_gen_output5_spg_2_2_struct_000003_spg2,8.363636363636363,3.9143727530201793
CrystalFormer-alex20,formula_PmCd3Pd4_gen_output0_spg_51_51_struct_000025_spg51_relaxed.cif,-0.00017454103,-0.538803700625016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmCd3Pd4_gen_output0_spg_51_51_struct_000025_spg51_relaxed.cif,-0.5518353,PmCd3Pd4_gen_output0_spg_51_51_struct_000025_spg51,10.0,1.6583123951777
CrystalFormer-alex20,formula_PmNd2ScSe4_gen_output0_spg_10_10_struct_000213_spg10_relaxed.cif,0.0007132217,-0.6545127843106626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNd2ScSe4_gen_output0_spg_10_10_struct_000213_spg10_relaxed.cif,-2.0038671,PmNd2ScSe4_gen_output0_spg_10_10_struct_000213_spg10,6.0,0.0
CrystalFormer-alex20,formula_PmSm2Ni2Rh_gen_output6_spg_1_1_struct_000019_spg1_relaxed.cif,-0.0011818372,-0.0368609982486982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSm2Ni2Rh_gen_output6_spg_1_1_struct_000019_spg1_relaxed.cif,-0.4403206,PmSm2Ni2Rh_gen_output6_spg_1_1_struct_000019_spg1,4.333333333333333,1.4907119849998596
CrystalFormer-alex20,formula_PmHoTcAg_gen_output7_spg_216_216_struct_000084_spg216_relaxed.cif,-0.00053634495,-1.2371341055499086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHoTcAg_gen_output7_spg_216_216_struct_000084_spg216_relaxed.cif,-0.066676475,PmHoTcAg_gen_output7_spg_216_216_struct_000084_spg216,8.0,0.0
CrystalFormer-alex20,formula_PmPaSn3_gen_output0_spg_57_57_struct_000012_spg57_relaxed.cif,0.00062313303,-0.5418912831888322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmPaSn3_gen_output0_spg_57_57_struct_000012_spg57_relaxed.cif,-0.49288583,PmPaSn3_gen_output0_spg_57_57_struct_000012_spg57,6.8,1.16619037896906
CrystalFormer-alex20,formula_Pr3PbN_gen_output7_spg_221_221_struct_000013_spg221_relaxed.cif,-0.0011958554,-2.437939325933149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3PbN_gen_output7_spg_221_221_struct_000013_spg221_relaxed.cif,-0.9738214,Pr3PbN_gen_output7_spg_221_221_struct_000013_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Pm5Rh6_gen_output0_spg_65_65_struct_000042_spg65_relaxed.cif,-0.0019091442,-1.288094396132363e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5Rh6_gen_output0_spg_65_65_struct_000042_spg65_relaxed.cif,-0.6909144,Pm5Rh6_gen_output0_spg_65_65_struct_000042_spg65,5.818181818181818,2.886274157525008
CrystalFormer-alex20,formula_PaSnO4_gen_output0_spg_88_88_struct_000002_spg88_relaxed.cif,0.9993795,-13.385472644600371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSnO4_gen_output0_spg_88_88_struct_000002_spg88_relaxed.cif,-3.0591855,PaSnO4_gen_output0_spg_88_88_struct_000002_spg88,4.0,1.8257418583505538
CrystalFormer-alex20,formula_Pr2Nd6Sm_gen_output0_spg_41_41_struct_000012_spg41_relaxed.cif,-0.00045082718,-7.693411657920099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Nd6Sm_gen_output0_spg_41_41_struct_000012_spg41_relaxed.cif,-0.33247343,Pr2Nd6Sm_gen_output0_spg_41_41_struct_000012_spg41,1.3333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_PmSmMgTlHgRh_gen_output0_spg_6_6_struct_000079_spg6_relaxed.cif,-0.0010289252,-0.3873433466020781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSmMgTlHgRh_gen_output0_spg_6_6_struct_000079_spg6_relaxed.cif,-0.45379913,PmSmMgTlHgRh_gen_output0_spg_6_6_struct_000079_spg6,6.333333333333333,2.1343747458109497
CrystalFormer-alex20,formula_Pm5ScAl4_gen_output7_spg_123_123_struct_000011_spg123_relaxed.cif,-2.2988766e-05,-0.5176724039501126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5ScAl4_gen_output7_spg_123_123_struct_000011_spg123_relaxed.cif,-0.24865635,Pm5ScAl4_gen_output7_spg_123_123_struct_000011_spg123,8.4,1.2
CrystalFormer-alex20,formula_Pr2NdPb3_gen_output0_spg_71_71_struct_000061_spg71_relaxed.cif,-0.0006455146,-1.1131673658786931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2NdPb3_gen_output0_spg_71_71_struct_000061_spg71_relaxed.cif,-0.5957359,Pr2NdPb3_gen_output0_spg_71_71_struct_000061_spg71,6.0,0.0
CrystalFormer-alex20,formula_Pm3Tl(BO3)4_gen_output1_spg_155_155_struct_000010_spg155_relaxed.cif,1.0024393,-2.4631730589364573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Tl(BO3)4_gen_output1_spg_155_155_struct_000010_spg155_relaxed.cif,-3.0480542,Pm3Tl(BO3)4_gen_output1_spg_155_155_struct_000010_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Pr2PaFeO6_gen_output0_spg_14_14_struct_000043_spg14_relaxed.cif,1.0002615,-1.6525189426003077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2PaFeO6_gen_output0_spg_14_14_struct_000043_spg14_relaxed.cif,-3.4161203,Pr2PaFeO6_gen_output0_spg_14_14_struct_000043_spg14,3.2,1.7204650534085255
CrystalFormer-alex20,formula_PaTcSn_gen_output3_spg_2_2_struct_000040_spg2_relaxed.cif,0.0015502386,-0.1224257819384194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTcSn_gen_output3_spg_2_2_struct_000040_spg2_relaxed.cif,-0.30498567,PaTcSn_gen_output3_spg_2_2_struct_000040_spg2,1.6666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Pm3(MgAu)4_gen_output3_spg_71_71_struct_000009_spg71_relaxed.cif,3.772974e-05,-4.834657437162751e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3(MgAu)4_gen_output3_spg_71_71_struct_000009_spg71_relaxed.cif,-0.6264793,Pm3(MgAu)4_gen_output3_spg_71_71_struct_000009_spg71,5.2727272727272725,2.596883064924673
CrystalFormer-alex20,formula_Pm4PtRh_gen_output0_spg_124_124_struct_000020_spg124_relaxed.cif,-0.00053048134,-0.8881617946005422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4PtRh_gen_output0_spg_124_124_struct_000020_spg124_relaxed.cif,-0.62799215,Pm4PtRh_gen_output0_spg_124_124_struct_000020_spg124,6.0,2.8284271247461903
CrystalFormer-alex20,formula_PmSm2N2_gen_output2_spg_71_71_struct_000068_spg71_relaxed.cif,-4.68269e-06,-1.02810893845613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSm2N2_gen_output2_spg_71_71_struct_000068_spg71_relaxed.cif,-1.3179795,PmSm2N2_gen_output2_spg_71_71_struct_000068_spg71,4.8,0.9797958971132713
CrystalFormer-alex20,formula_PaTl6Sn_gen_output0_spg_65_65_struct_000086_spg65_relaxed.cif,0.00078297406,-0.7561937411724965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTl6Sn_gen_output0_spg_65_65_struct_000086_spg65_relaxed.cif,0.010715723,PaTl6Sn_gen_output0_spg_65_65_struct_000086_spg65,10.0,0.0
CrystalFormer-alex20,formula_Pr3YRu_gen_output7_spg_15_15_struct_000019_spg15_relaxed.cif,-0.00071814656,-0.3494635715711467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3YRu_gen_output7_spg_15_15_struct_000019_spg15_relaxed.cif,-0.13474862,Pr3YRu_gen_output7_spg_15_15_struct_000019_spg15,3.8,2.4413111231467406
CrystalFormer-alex20,formula_Pm(ReSb3)4_gen_output1_spg_204_204_struct_000042_spg204_relaxed.cif,5.364418e-06,-0.744185329300737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(ReSb3)4_gen_output1_spg_204_204_struct_000042_spg204_relaxed.cif,-0.091437675,Pm(ReSb3)4_gen_output1_spg_204_204_struct_000042_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Pr2Ni3Ge5_gen_output0_spg_72_72_struct_000005_spg72_relaxed.cif,-0.00022669882,-5.0852277528247376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ni3Ge5_gen_output0_spg_72_72_struct_000005_spg72_relaxed.cif,-0.6508665,Pr2Ni3Ge5_gen_output0_spg_72_72_struct_000005_spg72,5.4,3.9293765408777004
CrystalFormer-alex20,formula_PmSi2IrRu_gen_output0_spg_119_119_struct_000103_spg119_relaxed.cif,-0.0005726963,-1.364666243499238e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSi2IrRu_gen_output0_spg_119_119_struct_000103_spg119_relaxed.cif,-0.9477657,PmSi2IrRu_gen_output0_spg_119_119_struct_000103_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pm5(HgBi)2_gen_output0_spg_64_64_struct_000003_spg64_relaxed.cif,-0.001521524,-0.7985124036714295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5(HgBi)2_gen_output0_spg_64_64_struct_000003_spg64_relaxed.cif,-0.6274245,Pm5(HgBi)2_gen_output0_spg_64_64_struct_000003_spg64,6.888888888888889,1.1967032904743344
CrystalFormer-alex20,formula_Pm3Nd3Cd2Ga_gen_output0_spg_189_189_struct_000160_spg189_relaxed.cif,-0.0006043613,-7.918588519304369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Nd3Cd2Ga_gen_output0_spg_189_189_struct_000160_spg189_relaxed.cif,-0.26588616,Pm3Nd3Cd2Ga_gen_output0_spg_189_189_struct_000160_spg189,7.0,3.8297084310253524
CrystalFormer-alex20,formula_Pr2Sc3_gen_output0_spg_83_83_struct_000002_spg83_relaxed.cif,-0.0014911629,-0.2692373407104516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Sc3_gen_output0_spg_83_83_struct_000002_spg83_relaxed.cif,0.022585452,Pr2Sc3_gen_output0_spg_83_83_struct_000002_spg83,11.2,0.9797958971132712
CrystalFormer-alex20,formula_Pm2YMnSe5_gen_output1_spg_36_36_struct_000001_spg36_relaxed.cif,1.0011395,-0.0461564814799188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2YMnSe5_gen_output1_spg_36_36_struct_000001_spg36_relaxed.cif,-1.7021478,Pm2YMnSe5_gen_output1_spg_36_36_struct_000001_spg36,4.444444444444445,2.5434495871687997
CrystalFormer-alex20,formula_Pm4SiRh3_gen_output1_spg_25_25_struct_000007_spg25_relaxed.cif,-0.0009970143,-0.0123811521724647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4SiRh3_gen_output1_spg_25_25_struct_000007_spg25_relaxed.cif,-0.75437295,Pm4SiRh3_gen_output1_spg_25_25_struct_000007_spg25,4.75,2.436698586202241
CrystalFormer-alex20,formula_Pr3Ir2_gen_output0_spg_167_167_struct_000011_spg167_relaxed.cif,0.00025079772,-7.70169972086642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3Ir2_gen_output0_spg_167_167_struct_000011_spg167_relaxed.cif,-0.4603983,Pr3Ir2_gen_output0_spg_167_167_struct_000011_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_PaZnFeGe2_gen_output0_spg_119_119_struct_000238_spg119_relaxed.cif,-0.0008709207,-1.6181690594783775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaZnFeGe2_gen_output0_spg_119_119_struct_000238_spg119_relaxed.cif,-0.3432888,PaZnFeGe2_gen_output0_spg_119_119_struct_000238_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pm2DyCuSe5_gen_output0_spg_36_36_struct_000002_spg36_relaxed.cif,0.999612,-0.0335080721686179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2DyCuSe5_gen_output0_spg_36_36_struct_000002_spg36_relaxed.cif,-1.8003685,Pm2DyCuSe5_gen_output0_spg_36_36_struct_000002_spg36,4.333333333333333,2.4037008503093267
CrystalFormer-alex20,formula_PmAgAs_gen_output0_spg_186_186_struct_000153_spg186_relaxed.cif,-0.0006963089,-1.572358807040788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmAgAs_gen_output0_spg_186_186_struct_000153_spg186_relaxed.cif,-0.83644617,PmAgAs_gen_output0_spg_186_186_struct_000153_spg186,6.0,4.242640687119285
CrystalFormer-alex20,formula_Pm5Ga2Ru_gen_output0_spg_55_55_struct_000025_spg55_relaxed.cif,-0.0014938861,-0.8057239387054215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5Ga2Ru_gen_output0_spg_55_55_struct_000025_spg55_relaxed.cif,-0.40875337,Pm5Ga2Ru_gen_output0_spg_55_55_struct_000025_spg55,3.5,1.8708286933869707
CrystalFormer-alex20,formula_Pr2NdTmPb2_gen_output0_spg_26_26_struct_000035_spg26_relaxed.cif,-0.00059389696,-5.052810871752069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2NdTmPb2_gen_output0_spg_26_26_struct_000035_spg26_relaxed.cif,-0.50611126,Pr2NdTmPb2_gen_output0_spg_26_26_struct_000035_spg26,7.333333333333333,1.9720265943665387
CrystalFormer-alex20,formula_Pb(AuO2)2_gen_output0_spg_88_88_struct_000000_spg88_relaxed.cif,0.9961151,-3.742700720709961e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pb(AuO2)2_gen_output0_spg_88_88_struct_000000_spg88_relaxed.cif,-0.82412815,Pb(AuO2)2_gen_output0_spg_88_88_struct_000000_spg88,3.4285714285714284,2.0603150145508513
CrystalFormer-alex20,formula_Pm4Te3Os_gen_output0_spg_13_13_struct_000133_spg13_relaxed.cif,-0.00041139126,-5.4659785156841136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Te3Os_gen_output0_spg_13_13_struct_000133_spg13_relaxed.cif,-1.244068,Pm4Te3Os_gen_output0_spg_13_13_struct_000133_spg13,3.25,1.920286436967152
CrystalFormer-alex20,formula_PmScAl6_gen_output1_spg_187_187_struct_000014_spg187_relaxed.cif,0.0006635487,-1.727757683071967e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmScAl6_gen_output1_spg_187_187_struct_000014_spg187_relaxed.cif,-0.38882333,PmScAl6_gen_output1_spg_187_187_struct_000014_spg187,10.5,0.8660254037844386
CrystalFormer-alex20,formula_Pm(GaIr)2_gen_output0_spg_115_115_struct_000138_spg115_relaxed.cif,-0.0008278489,-5.401609412379869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(GaIr)2_gen_output0_spg_115_115_struct_000138_spg115_relaxed.cif,-0.7108544,Pm(GaIr)2_gen_output0_spg_115_115_struct_000138_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pm4Te3Se_gen_output0_spg_13_13_struct_000030_spg13_relaxed.cif,0.00032102317,-9.191741107037749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Te3Se_gen_output0_spg_13_13_struct_000030_spg13_relaxed.cif,-1.687793,Pm4Te3Se_gen_output0_spg_13_13_struct_000030_spg13,5.25,0.82915619758885
CrystalFormer-alex20,formula_Pm3PtRh_gen_output12_spg_62_62_struct_000018_spg62_relaxed.cif,-0.00078594685,-7.81100547079967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3PtRh_gen_output12_spg_62_62_struct_000018_spg62_relaxed.cif,-0.8123052,Pm3PtRh_gen_output12_spg_62_62_struct_000018_spg62,5.0,1.0954451150103321
CrystalFormer-alex20,formula_PmPrCd6_gen_output4_spg_38_38_struct_000021_spg38_relaxed.cif,-0.0022622794,-0.0221060623721586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmPrCd6_gen_output4_spg_38_38_struct_000021_spg38_relaxed.cif,-0.30963853,PmPrCd6_gen_output4_spg_38_38_struct_000021_spg38,10.25,1.0897247358851685
CrystalFormer-alex20,formula_Pm3TmPb2_gen_output1_spg_26_26_struct_000009_spg26_relaxed.cif,-0.00045238435,-4.7513729669526864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3TmPb2_gen_output1_spg_26_26_struct_000009_spg26_relaxed.cif,-0.49174002,Pm3TmPb2_gen_output1_spg_26_26_struct_000009_spg26,7.166666666666667,2.034425935955617
CrystalFormer-alex20,formula_Pm4IrRh2_gen_output1_spg_122_122_struct_000002_spg122_relaxed.cif,-0.0008629672,6.616017577582833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4IrRh2_gen_output1_spg_122_122_struct_000002_spg122_relaxed.cif,-0.6619952,Pm4IrRh2_gen_output1_spg_122_122_struct_000002_spg122,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_PaSnO2_gen_output0_spg_3_3_struct_000015_spg3_relaxed.cif,-0.0005340986,-9.51979291072735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSnO2_gen_output0_spg_3_3_struct_000015_spg3_relaxed.cif,-2.7819335,PaSnO2_gen_output0_spg_3_3_struct_000015_spg3,5.5,0.8660254037844386
CrystalFormer-alex20,formula_PmNi3(PdO3)4_gen_output0_spg_204_204_struct_000076_spg204_relaxed.cif,0.0013768971,-1.4560322806544377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNi3(PdO3)4_gen_output0_spg_204_204_struct_000076_spg204_relaxed.cif,-1.2785147,PmNi3(PdO3)4_gen_output0_spg_204_204_struct_000076_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_Pm3NpPd12_gen_output2_spg_123_123_struct_000008_spg123_relaxed.cif,-0.00037185475,-1.252561360368091e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3NpPd12_gen_output2_spg_123_123_struct_000008_spg123_relaxed.cif,-0.7275151,Pm3NpPd12_gen_output2_spg_123_123_struct_000008_spg123,12.0,0.0
CrystalFormer-alex20,formula_Pm(NdPd3)2_gen_output1_spg_191_191_struct_000059_spg191_relaxed.cif,-0.00034860522,-0.8305240345951213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(NdPd3)2_gen_output1_spg_191_191_struct_000059_spg191_relaxed.cif,-0.8162924,Pm(NdPd3)2_gen_output1_spg_191_191_struct_000059_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_PmAl6_gen_output0_spg_125_125_struct_000025_spg125_relaxed.cif,0.000557892,-1.0435854610910515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmAl6_gen_output0_spg_125_125_struct_000025_spg125_relaxed.cif,-0.24029288,PmAl6_gen_output0_spg_125_125_struct_000025_spg125,5.428571428571429,2.7180425129200643
CrystalFormer-alex20,formula_Pd5PtAu_gen_output0_spg_11_11_struct_000081_spg11_relaxed.cif,8.839369e-05,-9.875707480030925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pd5PtAu_gen_output0_spg_11_11_struct_000081_spg11_relaxed.cif,-0.027170464,Pd5PtAu_gen_output0_spg_11_11_struct_000081_spg11,11.714285714285714,0.45175395145262565
CrystalFormer-alex20,formula_PmNpNiS4_gen_output3_spg_11_11_struct_000012_spg11_relaxed.cif,-0.0005017519,-0.5408580994001111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNpNiS4_gen_output3_spg_11_11_struct_000012_spg11_relaxed.cif,-1.6760057,PmNpNiS4_gen_output3_spg_11_11_struct_000012_spg11,2.857142857142857,2.231499907401901
CrystalFormer-alex20,formula_Pm2Cu3Pt_gen_output0_spg_69_69_struct_000011_spg69_relaxed.cif,-0.002031628,-0.625560057506169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Cu3Pt_gen_output0_spg_69_69_struct_000011_spg69_relaxed.cif,-0.46855992,Pm2Cu3Pt_gen_output0_spg_69_69_struct_000011_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_Pr3Tm3Sc2_gen_output0_spg_31_31_struct_000048_spg31_relaxed.cif,-0.0013420209,-0.2585065356661355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3Tm3Sc2_gen_output0_spg_31_31_struct_000048_spg31_relaxed.cif,0.0025562495,Pr3Tm3Sc2_gen_output0_spg_31_31_struct_000048_spg31,12.0,0.0
CrystalFormer-alex20,formula_PbIO_gen_output0_spg_70_70_struct_000097_spg70_relaxed.cif,0.9990157,-2.700239236310395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PbIO_gen_output0_spg_70_70_struct_000097_spg70_relaxed.cif,-0.9508462,PbIO_gen_output0_spg_70_70_struct_000097_spg70,2.0,0.0
CrystalFormer-alex20,formula_Pm4Bi8Pd3_gen_output1_spg_115_115_struct_000000_spg115_relaxed.cif,-0.00031846017,4.5700000637477696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Bi8Pd3_gen_output1_spg_115_115_struct_000000_spg115_relaxed.cif,-0.65005094,Pm4Bi8Pd3_gen_output1_spg_115_115_struct_000000_spg115,6.4,3.028751117760146
CrystalFormer-alex20,formula_PmNiP_gen_output0_spg_198_198_struct_000020_spg198_relaxed.cif,-0.0014456213,-0.064787755044604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNiP_gen_output0_spg_198_198_struct_000020_spg198_relaxed.cif,-1.1216773,PmNiP_gen_output0_spg_198_198_struct_000020_spg198,3.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Pr3(SiRu)4_gen_output0_spg_217_217_struct_000002_spg217_relaxed.cif,-0.0006118417,1.1520263832264397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3(SiRu)4_gen_output0_spg_217_217_struct_000002_spg217_relaxed.cif,-0.75376475,Pr3(SiRu)4_gen_output0_spg_217_217_struct_000002_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_PmZrNi10_gen_output0_spg_47_47_struct_000007_spg47_relaxed.cif,-0.000573352,-1.6062559638050868e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmZrNi10_gen_output0_spg_47_47_struct_000007_spg47_relaxed.cif,-0.309108,PmZrNi10_gen_output0_spg_47_47_struct_000007_spg47,7.0,1.0
CrystalFormer-alex20,formula_PmDyTh2_gen_output0_spg_51_51_struct_000068_spg51_relaxed.cif,-0.0002412051,-0.8383362307106245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmDyTh2_gen_output0_spg_51_51_struct_000068_spg51_relaxed.cif,0.014134422,PmDyTh2_gen_output0_spg_51_51_struct_000068_spg51,12.0,0.0
CrystalFormer-alex20,formula_PmYAl2_gen_output0_spg_3_3_struct_000001_spg3_relaxed.cif,-0.0012827069,-1.0199640042676717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmYAl2_gen_output0_spg_3_3_struct_000001_spg3_relaxed.cif,-0.36174685,PmYAl2_gen_output0_spg_3_3_struct_000001_spg3,8.0,0.0
CrystalFormer-alex20,formula_Pd(Pt2Rh)2_gen_output0_spg_43_43_struct_000023_spg43_relaxed.cif,-0.0011675134,-2.080143098864273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pd(Pt2Rh)2_gen_output0_spg_43_43_struct_000023_spg43_relaxed.cif,-0.024712041,Pd(Pt2Rh)2_gen_output0_spg_43_43_struct_000023_spg43,10.285714285714286,0.45175395145262565
CrystalFormer-alex20,formula_PmMgRh_gen_output0_spg_189_189_struct_000020_spg189_relaxed.cif,-0.0013708733,-9.022806083249789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmMgRh_gen_output0_spg_189_189_struct_000020_spg189_relaxed.cif,-0.5878992,PmMgRh_gen_output0_spg_189_189_struct_000020_spg189,6.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Pm6Rh2O_gen_output3_spg_14_14_struct_000017_spg14_relaxed.cif,-0.00013878569,-9.443599161884954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm6Rh2O_gen_output3_spg_14_14_struct_000017_spg14_relaxed.cif,-1.0637816,Pm6Rh2O_gen_output3_spg_14_14_struct_000017_spg14,2.888888888888889,2.23330569358242
CrystalFormer-alex20,formula_Pm5(PrY)4_gen_output0_spg_87_87_struct_000022_spg87_relaxed.cif,-0.0011296235,-0.3254442422220595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5(PrY)4_gen_output0_spg_87_87_struct_000022_spg87_relaxed.cif,0.019589126,Pm5(PrY)4_gen_output0_spg_87_87_struct_000022_spg87,12.0,0.0
CrystalFormer-alex20,formula_PaSnPd6_gen_output0_spg_200_200_struct_000100_spg200_relaxed.cif,0.00017290562,-1.2887615064380693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSnPd6_gen_output0_spg_200_200_struct_000100_spg200_relaxed.cif,-0.6546281,PaSnPd6_gen_output0_spg_200_200_struct_000100_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Pm8PdPt5_gen_output0_spg_82_82_struct_000006_spg82_relaxed.cif,-0.00049169734,-1.032811120151886e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm8PdPt5_gen_output0_spg_82_82_struct_000006_spg82_relaxed.cif,-0.9290106,Pm8PdPt5_gen_output0_spg_82_82_struct_000006_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Pr3In3Sn2Ru_gen_output2_spg_189_189_struct_000004_spg189_relaxed.cif,0.00060868263,-5.2559605402042433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3In3Sn2Ru_gen_output2_spg_189_189_struct_000004_spg189_relaxed.cif,-0.5554991,Pr3In3Sn2Ru_gen_output2_spg_189_189_struct_000004_spg189,5.333333333333333,3.2998316455372216
CrystalFormer-alex20,formula_Pr3ErTh3_gen_output0_spg_176_176_struct_000106_spg176_relaxed.cif,-0.00046110526,-0.1144330753186046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3ErTh3_gen_output0_spg_176_176_struct_000106_spg176_relaxed.cif,0.020426318,Pr3ErTh3_gen_output0_spg_176_176_struct_000106_spg176,11.142857142857142,0.9897433186107868
CrystalFormer-alex20,formula_Pr2Ga4GeAu3_gen_output0_spg_115_115_struct_000214_spg115_relaxed.cif,0.00019882247,-1.165244479433012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ga4GeAu3_gen_output0_spg_115_115_struct_000214_spg115_relaxed.cif,-0.63393784,Pr2Ga4GeAu3_gen_output0_spg_115_115_struct_000214_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_PmHoTeAs_gen_output2_spg_160_160_struct_000051_spg160_relaxed.cif,-0.0015700385,-0.0136962338456814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHoTeAs_gen_output2_spg_160_160_struct_000051_spg160_relaxed.cif,-1.5630738,PmHoTeAs_gen_output2_spg_160_160_struct_000051_spg160,4.5,1.5
CrystalFormer-alex20,formula_PdO2_gen_output0_spg_58_58_struct_000047_spg58_relaxed.cif,-0.0014277324,-0.1239820618408193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PdO2_gen_output0_spg_58_58_struct_000047_spg58_relaxed.cif,-0.7641903,PdO2_gen_output0_spg_58_58_struct_000047_spg58,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Pm5TmCd3_gen_output1_spg_193_193_struct_000000_spg193_relaxed.cif,-0.0003131479,-9.18109064954129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5TmCd3_gen_output1_spg_193_193_struct_000000_spg193_relaxed.cif,-0.21341975,Pm5TmCd3_gen_output1_spg_193_193_struct_000000_spg193,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_PmNd(NiAs)2_gen_output0_spg_164_164_struct_000147_spg164_relaxed.cif,-0.0012595877,-1.3331402332550314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNd(NiAs)2_gen_output0_spg_164_164_struct_000147_spg164_relaxed.cif,-1.0237219,PmNd(NiAs)2_gen_output0_spg_164_164_struct_000147_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_PmReSeN_gen_output1_spg_186_186_struct_000055_spg186_relaxed.cif,0.99948025,-0.2105539068727644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmReSeN_gen_output1_spg_186_186_struct_000055_spg186_relaxed.cif,-1.0921116,PmReSeN_gen_output1_spg_186_186_struct_000055_spg186,2.0,1.0
CrystalFormer-alex20,formula_Pm3Sc2Bi3_gen_output2_spg_193_193_struct_000018_spg193_relaxed.cif,-0.0015896372,-6.947265671401186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Sc2Bi3_gen_output2_spg_193_193_struct_000018_spg193_relaxed.cif,-0.6927434,Pm3Sc2Bi3_gen_output2_spg_193_193_struct_000018_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Pm3ReN4_gen_output0_spg_31_31_struct_000033_spg31_relaxed.cif,-0.0014260709,-0.0113673864389623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3ReN4_gen_output0_spg_31_31_struct_000033_spg31_relaxed.cif,-1.2163363,Pm3ReN4_gen_output0_spg_31_31_struct_000033_spg31,2.125,1.165922381636102
CrystalFormer-alex20,formula_Pm2As4Rh3_gen_output0_spg_64_64_struct_000026_spg64_relaxed.cif,-0.0018041208,-0.7361597957767528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2As4Rh3_gen_output0_spg_64_64_struct_000026_spg64_relaxed.cif,-0.9603586,Pm2As4Rh3_gen_output0_spg_64_64_struct_000026_spg64,5.555555555555555,2.499382639822665
CrystalFormer-alex20,formula_PmZrAlIr2_gen_output1_spg_119_119_struct_000020_spg119_relaxed.cif,-0.000248909,-0.1362918663165015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmZrAlIr2_gen_output1_spg_119_119_struct_000020_spg119_relaxed.cif,-0.8758652,PmZrAlIr2_gen_output1_spg_119_119_struct_000020_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pm2Ga5Ir3_gen_output0_spg_72_72_struct_000001_spg72_relaxed.cif,-0.0009609796,-1.4097352891841798e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Ga5Ir3_gen_output0_spg_72_72_struct_000001_spg72_relaxed.cif,-0.7278776,Pm2Ga5Ir3_gen_output0_spg_72_72_struct_000001_spg72,6.6,3.2310988842807027
CrystalFormer-alex20,formula_Pr2NdPb5_gen_output0_spg_107_107_struct_000083_spg107_relaxed.cif,-0.0004105866,-0.2558061569092111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2NdPb5_gen_output0_spg_107_107_struct_000083_spg107_relaxed.cif,-0.46376333,Pr2NdPb5_gen_output0_spg_107_107_struct_000083_spg107,11.0,1.0
CrystalFormer-alex20,formula_Pm3PaN4_gen_output1_spg_65_65_struct_000036_spg65_relaxed.cif,0.00042661652,-2.495089006022388e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3PaN4_gen_output1_spg_65_65_struct_000036_spg65_relaxed.cif,-1.6930578,Pm3PaN4_gen_output1_spg_65_65_struct_000036_spg65,5.75,0.4330127018922193
CrystalFormer-alex20,formula_Pm2(PrSn)3_gen_output0_spg_193_193_struct_000045_spg193_relaxed.cif,0.0008290298,-4.673820573450493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2(PrSn)3_gen_output0_spg_193_193_struct_000045_spg193_relaxed.cif,-0.6733514,Pm2(PrSn)3_gen_output0_spg_193_193_struct_000045_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_PmSm2YRh3_gen_output0_spg_46_46_struct_000077_spg46_relaxed.cif,-0.0015266538,-0.641540444797418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSm2YRh3_gen_output0_spg_46_46_struct_000077_spg46_relaxed.cif,-0.74764013,PmSm2YRh3_gen_output0_spg_46_46_struct_000077_spg46,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_PmMgRhAu_gen_output5_spg_216_216_struct_000070_spg216_relaxed.cif,-0.00031679496,-0.5964236702388612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmMgRhAu_gen_output5_spg_216_216_struct_000070_spg216_relaxed.cif,-0.65914285,PmMgRhAu_gen_output5_spg_216_216_struct_000070_spg216,8.0,0.0
CrystalFormer-alex20,formula_PaNiGeH_gen_output3_spg_156_156_struct_000033_spg156_relaxed.cif,-0.0008190423,-2.867984194526995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaNiGeH_gen_output3_spg_156_156_struct_000033_spg156_relaxed.cif,-0.5608748,PaNiGeH_gen_output3_spg_156_156_struct_000033_spg156,2.0,1.0
CrystalFormer-alex20,formula_Pb2WO6_gen_output0_spg_162_162_struct_000040_spg162_relaxed.cif,0.9901879,-12.458586984455636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pb2WO6_gen_output0_spg_162_162_struct_000040_spg162_relaxed.cif,-1.8019242,Pb2WO6_gen_output0_spg_162_162_struct_000040_spg162,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Pm5SmYAl_gen_output4_spg_123_123_struct_000082_spg123_relaxed.cif,-0.0010738671,-4.124904083723717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5SmYAl_gen_output4_spg_123_123_struct_000082_spg123_relaxed.cif,-0.06511133,Pm5SmYAl_gen_output4_spg_123_123_struct_000082_spg123,12.0,0.0
CrystalFormer-alex20,formula_PmDyZnGe_gen_output3_spg_38_38_struct_000051_spg38_relaxed.cif,-0.0006905943,-0.0878824838490646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmDyZnGe_gen_output3_spg_38_38_struct_000051_spg38_relaxed.cif,-0.63386065,PmDyZnGe_gen_output3_spg_38_38_struct_000051_spg38,4.5,2.5
CrystalFormer-alex20,formula_Pr2TmMg_gen_output25_spg_225_225_struct_000021_spg225_relaxed.cif,0.00016785786,5.9594069898072416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2TmMg_gen_output25_spg_225_225_struct_000021_spg225_relaxed.cif,0.015143141,Pr2TmMg_gen_output25_spg_225_225_struct_000021_spg225,8.0,0.0
CrystalFormer-alex20,formula_Pr2InAu_gen_output6_spg_216_216_struct_000029_spg216_relaxed.cif,-0.000687778,-0.6488545239688703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2InAu_gen_output6_spg_216_216_struct_000029_spg216_relaxed.cif,-0.5653398,Pr2InAu_gen_output6_spg_216_216_struct_000029_spg216,8.0,0.0
CrystalFormer-alex20,formula_Pm5ScAl6_gen_output5_spg_71_71_struct_000004_spg71_relaxed.cif,-0.00012599677,-1.7059721446489666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5ScAl6_gen_output5_spg_71_71_struct_000004_spg71_relaxed.cif,-0.3584916,Pm5ScAl6_gen_output5_spg_71_71_struct_000004_spg71,8.166666666666666,0.3726779962499649
CrystalFormer-alex20,formula_PmScZnN4_gen_output0_spg_11_11_struct_000035_spg11_relaxed.cif,1.0008633,-2.3790457279319908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmScZnN4_gen_output0_spg_11_11_struct_000035_spg11_relaxed.cif,-0.9473243,PmScZnN4_gen_output0_spg_11_11_struct_000035_spg11,2.5714285714285716,1.5907898179514348
CrystalFormer-alex20,formula_PmSnPd_gen_output1_spg_186_186_struct_000026_spg186_relaxed.cif,-0.00023211166,-0.7137185277577198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSnPd_gen_output1_spg_186_186_struct_000026_spg186_relaxed.cif,-0.88192403,PmSnPd_gen_output1_spg_186_186_struct_000026_spg186,5.0,2.8284271247461903
CrystalFormer-alex20,formula_Pm4Al12Tl_gen_output0_spg_229_229_struct_000088_spg229_relaxed.cif,0.00037964433,-1.1835897256356036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Al12Tl_gen_output0_spg_229_229_struct_000088_spg229_relaxed.cif,-0.41596454,Pm4Al12Tl_gen_output0_spg_229_229_struct_000088_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_PmYMgRu_gen_output0_spg_99_99_struct_000028_spg99_relaxed.cif,-0.0005375147,-0.0445560886162041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmYMgRu_gen_output0_spg_99_99_struct_000028_spg99_relaxed.cif,-0.22719091,PmYMgRu_gen_output0_spg_99_99_struct_000028_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_Pr2Ga4CuPt3_gen_output0_spg_115_115_struct_000221_spg115_relaxed.cif,-0.00067527965,-6.939121813536248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ga4CuPt3_gen_output0_spg_115_115_struct_000221_spg115_relaxed.cif,-0.86352897,Pr2Ga4CuPt3_gen_output0_spg_115_115_struct_000221_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pm8InPb5_gen_output2_spg_82_82_struct_000002_spg82_relaxed.cif,0.0005266741,2.432540857832508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm8InPb5_gen_output2_spg_82_82_struct_000002_spg82_relaxed.cif,-0.49867523,Pm8InPb5_gen_output2_spg_82_82_struct_000002_spg82,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_PmY(ErTl)2_gen_output0_spg_26_26_struct_000001_spg26_relaxed.cif,-0.00058460236,-5.218497530946939e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmY(ErTl)2_gen_output0_spg_26_26_struct_000001_spg26_relaxed.cif,-0.28962868,PmY(ErTl)2_gen_output0_spg_26_26_struct_000001_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_Pm5SmY2_gen_output0_spg_55_55_struct_000007_spg55_relaxed.cif,-0.0006618984,-0.4252287656826546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5SmY2_gen_output0_spg_55_55_struct_000007_spg55_relaxed.cif,0.021085277,Pm5SmY2_gen_output0_spg_55_55_struct_000007_spg55,12.0,0.0
CrystalFormer-alex20,formula_PmNpP2_gen_output0_spg_141_141_struct_000157_spg141_relaxed.cif,-0.00082826614,-1.307021397455956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNpP2_gen_output0_spg_141_141_struct_000157_spg141_relaxed.cif,-1.2147114,PmNpP2_gen_output0_spg_141_141_struct_000157_spg141,6.0,0.0
CrystalFormer-alex20,formula_Pr2HoOs_gen_output3_spg_62_62_struct_000014_spg62_relaxed.cif,-0.0004702136,-8.3610783650309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2HoOs_gen_output3_spg_62_62_struct_000014_spg62_relaxed.cif,-0.14314562,Pr2HoOs_gen_output3_spg_62_62_struct_000014_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Pm(Cd5Rh)2_gen_output0_spg_69_69_struct_000032_spg69_relaxed.cif,-0.004310295,-0.931462631543815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(Cd5Rh)2_gen_output0_spg_69_69_struct_000032_spg69_relaxed.cif,-0.20527855,Pm(Cd5Rh)2_gen_output0_spg_69_69_struct_000032_spg69,8.0,2.0
CrystalFormer-alex20,formula_PmHoAl_gen_output0_spg_107_107_struct_000227_spg107_relaxed.cif,-0.0003936626,-9.552646411807432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHoAl_gen_output0_spg_107_107_struct_000227_spg107_relaxed.cif,-0.25338423,PmHoAl_gen_output0_spg_107_107_struct_000227_spg107,6.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_PaSnI2_gen_output7_spg_15_15_struct_000049_spg15_relaxed.cif,-0.0005025938,-1.6167070180781746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaSnI2_gen_output7_spg_15_15_struct_000049_spg15_relaxed.cif,-0.87638056,PaSnI2_gen_output7_spg_15_15_struct_000049_spg15,4.5,3.278719262151
CrystalFormer-alex20,formula_Pr12ScNi6_gen_output0_spg_204_204_struct_000008_spg204_relaxed.cif,-0.0010573938,1.1256736575366181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr12ScNi6_gen_output0_spg_204_204_struct_000008_spg204_relaxed.cif,-0.19200386,Pr12ScNi6_gen_output0_spg_204_204_struct_000008_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_PmSmY_gen_output0_spg_89_89_struct_000002_spg89_relaxed.cif,-0.00056191906,-3.354104842411185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSmY_gen_output0_spg_89_89_struct_000002_spg89_relaxed.cif,-7.750872,PmSmY_gen_output0_spg_89_89_struct_000002_spg89,2.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_Pr2Ni4Sb3Rh_gen_output0_spg_115_115_struct_000084_spg115_relaxed.cif,-0.00093600526,-0.6026043298654808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ni4Sb3Rh_gen_output0_spg_115_115_struct_000084_spg115_relaxed.cif,-0.64301586,Pr2Ni4Sb3Rh_gen_output0_spg_115_115_struct_000084_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pr2Ni3Sn5_gen_output2_spg_36_36_struct_000024_spg36_relaxed.cif,0.0006227046,-2.917318996648857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ni3Sn5_gen_output2_spg_36_36_struct_000024_spg36_relaxed.cif,-0.52669483,Pr2Ni3Sn5_gen_output2_spg_36_36_struct_000024_spg36,4.8,2.749545416973504
CrystalFormer-alex20,formula_Pr2Zn2HgPd5_gen_output0_spg_127_127_struct_000123_spg127_relaxed.cif,-0.0014207102,-0.1482593395472775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Zn2HgPd5_gen_output0_spg_127_127_struct_000123_spg127_relaxed.cif,-0.68318474,Pr2Zn2HgPd5_gen_output0_spg_127_127_struct_000123_spg127,3.8,2.0396078054371136
CrystalFormer-alex20,formula_PaVSb3_gen_output0_spg_57_57_struct_000023_spg57_relaxed.cif,-0.00074642524,4.7485789378753126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaVSb3_gen_output0_spg_57_57_struct_000023_spg57_relaxed.cif,-0.43612948,PaVSb3_gen_output0_spg_57_57_struct_000023_spg57,6.2,3.1240998703626617
CrystalFormer-alex20,formula_Pr12Al6Pb_gen_output1_spg_204_204_struct_000072_spg204_relaxed.cif,-0.00010672212,-1.6101037924609112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr12Al6Pb_gen_output1_spg_204_204_struct_000072_spg204_relaxed.cif,-0.19151857,Pr12Al6Pb_gen_output1_spg_204_204_struct_000072_spg204,5.052631578947368,3.817876017541502
CrystalFormer-alex20,formula_PmHg2_gen_output0_spg_69_69_struct_000019_spg69_relaxed.cif,-0.0010550916,-0.7024358504975395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHg2_gen_output0_spg_69_69_struct_000019_spg69_relaxed.cif,-0.43182206,PmHg2_gen_output0_spg_69_69_struct_000019_spg69,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_PbWO4_gen_output0_spg_141_141_struct_000133_spg141_relaxed.cif,0.99857676,1.590011462558872e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PbWO4_gen_output0_spg_141_141_struct_000133_spg141_relaxed.cif,-2.0135653,PbWO4_gen_output0_spg_141_141_struct_000133_spg141,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Pm2Al4IrAu3_gen_output0_spg_115_115_struct_000123_spg115_relaxed.cif,0.00040594116,-0.0321210693054087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Al4IrAu3_gen_output0_spg_115_115_struct_000123_spg115_relaxed.cif,-0.7706014,Pm2Al4IrAu3_gen_output0_spg_115_115_struct_000123_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Pm5Al2Ge_gen_output1_spg_140_140_struct_000014_spg140_relaxed.cif,-0.00015934184,-0.628262166589847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm5Al2Ge_gen_output1_spg_140_140_struct_000014_spg140_relaxed.cif,-0.3929233,Pm5Al2Ge_gen_output1_spg_140_140_struct_000014_spg140,5.0,2.7838821814150108
CrystalFormer-alex20,formula_Pm4YErTm2_gen_output1_spg_47_47_struct_000002_spg47_relaxed.cif,-0.0005654022,-0.499198205258123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4YErTm2_gen_output1_spg_47_47_struct_000002_spg47_relaxed.cif,0.010953099,Pm4YErTm2_gen_output1_spg_47_47_struct_000002_spg47,12.0,0.0
CrystalFormer-alex20,formula_PmSm(YSe2)2_gen_output2_spg_10_10_struct_000011_spg10_relaxed.cif,-0.0014814958,-1.044828529417137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSm(YSe2)2_gen_output2_spg_10_10_struct_000011_spg10_relaxed.cif,-2.0340118,PmSm(YSe2)2_gen_output2_spg_10_10_struct_000011_spg10,6.0,0.0
CrystalFormer-alex20,formula_PmSn3Rh_gen_output0_spg_31_31_struct_000035_spg31_relaxed.cif,0.0001446493,-1.4740386188143464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSn3Rh_gen_output0_spg_31_31_struct_000035_spg31_relaxed.cif,-0.57916284,PmSn3Rh_gen_output0_spg_31_31_struct_000035_spg31,3.8,2.9257477676655586
CrystalFormer-alex20,formula_Pr2DyZn6_gen_output1_spg_191_191_struct_000005_spg191_relaxed.cif,-0.0020088218,-1.2525080431878872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2DyZn6_gen_output1_spg_191_191_struct_000005_spg191_relaxed.cif,-0.3625404,Pr2DyZn6_gen_output1_spg_191_191_struct_000005_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Pm(TmTh)3_gen_output0_spg_176_176_struct_000008_spg176_relaxed.cif,-0.00025964528,-4.567340832759648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(TmTh)3_gen_output0_spg_176_176_struct_000008_spg176_relaxed.cif,0.00879024,Pm(TmTh)3_gen_output0_spg_176_176_struct_000008_spg176,12.0,0.0
CrystalFormer-alex20,formula_Pb_gen_output0_spg_220_220_struct_000085_spg220_relaxed.cif,-0.0012104958,-0.3713350606575563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pb_gen_output0_spg_220_220_struct_000085_spg220_relaxed.cif,0.03065361,Pb_gen_output0_spg_220_220_struct_000085_spg220,7.0,0.0
CrystalFormer-alex20,formula_Pm7DyY2_gen_output2_spg_2_2_struct_000005_spg2_relaxed.cif,-0.0009132102,-0.4008004259120384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm7DyY2_gen_output2_spg_2_2_struct_000005_spg2_relaxed.cif,0.0221041,Pm7DyY2_gen_output2_spg_2_2_struct_000005_spg2,12.0,0.0
CrystalFormer-alex20,formula_Pr12InRh6_gen_output1_spg_204_204_struct_000022_spg204_relaxed.cif,-0.0009771027,-0.6374388549667531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr12InRh6_gen_output1_spg_204_204_struct_000022_spg204_relaxed.cif,-0.50840163,Pr12InRh6_gen_output1_spg_204_204_struct_000022_spg204,2.210526315789474,2.483184444649568
CrystalFormer-alex20,formula_Pm3Mg2Rh3_gen_output0_spg_193_193_struct_000109_spg193_relaxed.cif,-0.0008608401,-0.0503855346834655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Mg2Rh3_gen_output0_spg_193_193_struct_000109_spg193_relaxed.cif,-0.6006769,Pm3Mg2Rh3_gen_output0_spg_193_193_struct_000109_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_PmY2HoTl2_gen_output0_spg_26_26_struct_000006_spg26_relaxed.cif,-0.0007149689,-8.248979938951288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmY2HoTl2_gen_output0_spg_26_26_struct_000006_spg26_relaxed.cif,-0.30388957,PmY2HoTl2_gen_output0_spg_26_26_struct_000006_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_PmHo(CuGe)2_gen_output0_spg_164_164_struct_000036_spg164_relaxed.cif,0.0003800653,-0.92761903896832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHo(CuGe)2_gen_output0_spg_164_164_struct_000036_spg164_relaxed.cif,-0.62664706,PmHo(CuGe)2_gen_output0_spg_164_164_struct_000036_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_Pm2MnN4_gen_output0_spg_107_107_struct_000125_spg107_relaxed.cif,-0.0005628206,-2.391946239630966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2MnN4_gen_output0_spg_107_107_struct_000125_spg107_relaxed.cif,-1.161308,Pm2MnN4_gen_output0_spg_107_107_struct_000125_spg107,3.142857142857143,2.695423180587601
CrystalFormer-alex20,formula_Pr2EuPb_gen_output2_spg_123_123_struct_000062_spg123_relaxed.cif,-0.00095811114,-3.9277209398275764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2EuPb_gen_output2_spg_123_123_struct_000062_spg123_relaxed.cif,-0.36468843,Pr2EuPb_gen_output2_spg_123_123_struct_000062_spg123,12.0,0.0
CrystalFormer-alex20,formula_Pm2DyNpTe6_gen_output0_spg_146_146_struct_000032_spg146_relaxed.cif,0.012645181,-0.0073006743775001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2DyNpTe6_gen_output0_spg_146_146_struct_000032_spg146_relaxed.cif,-1.5112789,Pm2DyNpTe6_gen_output0_spg_146_146_struct_000032_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Pr2PbBr8_gen_output0_spg_12_12_struct_000153_spg12_relaxed.cif,0.9999629,-0.5174526400210883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2PbBr8_gen_output0_spg_12_12_struct_000153_spg12_relaxed.cif,-1.926828,Pr2PbBr8_gen_output0_spg_12_12_struct_000153_spg12,4.363636363636363,2.346088709193444
CrystalFormer-alex20,formula_Pm6TcO12_gen_output1_spg_148_148_struct_000002_spg148_relaxed.cif,0.99494314,-3.792135831477977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm6TcO12_gen_output1_spg_148_148_struct_000002_spg148_relaxed.cif,-3.4385448,Pm6TcO12_gen_output1_spg_148_148_struct_000002_spg148,3.473684210526316,1.7582413777357964
CrystalFormer-alex20,formula_PaTl2SnTe4_gen_output0_spg_10_10_struct_000059_spg10_relaxed.cif,1.0003245,-0.1323353224064942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTl2SnTe4_gen_output0_spg_10_10_struct_000059_spg10_relaxed.cif,-0.75123525,PaTl2SnTe4_gen_output0_spg_10_10_struct_000059_spg10,4.5,1.5
CrystalFormer-alex20,formula_PmSiIr_gen_output0_spg_198_198_struct_000093_spg198_relaxed.cif,0.00034423545,-0.0200405808147706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSiIr_gen_output0_spg_198_198_struct_000093_spg198_relaxed.cif,-0.9684454,PmSiIr_gen_output0_spg_198_198_struct_000093_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Pm12Ga6Pb_gen_output0_spg_204_204_struct_000011_spg204_relaxed.cif,-0.0012210272,-5.3511517501955534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm12Ga6Pb_gen_output0_spg_204_204_struct_000011_spg204_relaxed.cif,-0.43313166,Pm12Ga6Pb_gen_output0_spg_204_204_struct_000011_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_Pr2Ni3Ge4Pd_gen_output1_spg_115_115_struct_000057_spg115_relaxed.cif,-0.0004255697,-1.1744879131946993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ni3Ge4Pd_gen_output1_spg_115_115_struct_000057_spg115_relaxed.cif,-0.72109294,Pr2Ni3Ge4Pd_gen_output1_spg_115_115_struct_000057_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_PmGe3Rh_gen_output0_spg_31_31_struct_000042_spg31_relaxed.cif,0.00032439828,-0.0246559698164695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmGe3Rh_gen_output0_spg_31_31_struct_000042_spg31_relaxed.cif,-0.6201668,PmGe3Rh_gen_output0_spg_31_31_struct_000042_spg31,3.6,2.5768197453450252
CrystalFormer-alex20,formula_Pm2YAlGa_gen_output7_spg_63_63_struct_000086_spg63_relaxed.cif,-0.0009805858,-2.606339684946222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2YAlGa_gen_output7_spg_63_63_struct_000086_spg63_relaxed.cif,-0.33621168,Pm2YAlGa_gen_output7_spg_63_63_struct_000086_spg63,7.6,0.8
CrystalFormer-alex20,formula_Pr2Ho6N_gen_output7_spg_14_14_struct_000060_spg14_relaxed.cif,-0.0014856122,-7.038595932767078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ho6N_gen_output7_spg_14_14_struct_000060_spg14_relaxed.cif,-0.40134323,Pr2Ho6N_gen_output7_spg_14_14_struct_000060_spg14,4.0,4.546060565661952
CrystalFormer-alex20,formula_Pr2DyTe3_gen_output0_spg_167_167_struct_000010_spg167_relaxed.cif,0.00024010614,-1.0539972654386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2DyTe3_gen_output0_spg_167_167_struct_000010_spg167_relaxed.cif,-1.5992628,Pr2DyTe3_gen_output0_spg_167_167_struct_000010_spg167,6.0,0.0
CrystalFormer-alex20,formula_Pm12Ni6Hg_gen_output0_spg_204_204_struct_000009_spg204_relaxed.cif,-0.0014405698,6.046693577670421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm12Ni6Hg_gen_output0_spg_204_204_struct_000009_spg204_relaxed.cif,-0.27825597,Pm12Ni6Hg_gen_output0_spg_204_204_struct_000009_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_Pm3DyY5_gen_output2_spg_193_193_struct_000022_spg193_relaxed.cif,-0.0010930412,-0.266387091868318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3DyY5_gen_output2_spg_193_193_struct_000022_spg193_relaxed.cif,0.033889905,Pm3DyY5_gen_output2_spg_193_193_struct_000022_spg193,9.333333333333334,2.6246692913372702
CrystalFormer-alex20,formula_PmDy(YTl)2_gen_output0_spg_26_26_struct_000014_spg26_relaxed.cif,-0.0007320121,-6.800751338291881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmDy(YTl)2_gen_output0_spg_26_26_struct_000014_spg26_relaxed.cif,-0.30430752,PmDy(YTl)2_gen_output0_spg_26_26_struct_000014_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_PmPr3Bi4_gen_output5_spg_221_221_struct_000023_spg221_relaxed.cif,-0.0016844831,-1.3029262817182242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmPr3Bi4_gen_output5_spg_221_221_struct_000023_spg221_relaxed.cif,-0.9420967,PmPr3Bi4_gen_output5_spg_221_221_struct_000023_spg221,6.0,0.0
CrystalFormer-alex20,formula_Pr2Nd3Er2Tm_gen_output0_spg_31_31_struct_000012_spg31_relaxed.cif,-0.0005137548,-0.3104225838850651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Nd3Er2Tm_gen_output0_spg_31_31_struct_000012_spg31_relaxed.cif,0.017626941,Pr2Nd3Er2Tm_gen_output0_spg_31_31_struct_000012_spg31,12.0,0.0
CrystalFormer-alex20,formula_PmPr2(NdDy2)3_gen_output15_spg_12_12_struct_000015_spg12_relaxed.cif,-0.00076541305,-0.1834926270863185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmPr2(NdDy2)3_gen_output15_spg_12_12_struct_000015_spg12_relaxed.cif,0.020566091,PmPr2(NdDy2)3_gen_output15_spg_12_12_struct_000015_spg12,12.0,0.0
CrystalFormer-alex20,formula_Pr2Tm_gen_output0_spg_66_66_struct_000001_spg66_relaxed.cif,-0.00057501346,-83.06116897083376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Tm_gen_output0_spg_66_66_struct_000001_spg66_relaxed.cif,0.5009304,Pr2Tm_gen_output0_spg_66_66_struct_000001_spg66,2.0,1.4907119849998598
CrystalFormer-alex20,formula_PmAlSiGe_gen_output0_spg_4_4_struct_000023_spg4_relaxed.cif,-0.00025480986,-0.8448471850743472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmAlSiGe_gen_output0_spg_4_4_struct_000023_spg4_relaxed.cif,-0.4837686,PmAlSiGe_gen_output0_spg_4_4_struct_000023_spg4,4.75,2.5860201081971503
CrystalFormer-alex20,formula_Pm6MgCo2_gen_output3_spg_71_71_struct_000001_spg71_relaxed.cif,-0.0021293685,-1.1132314226766241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm6MgCo2_gen_output3_spg_71_71_struct_000001_spg71_relaxed.cif,-0.079672985,Pm6MgCo2_gen_output3_spg_71_71_struct_000001_spg71,2.888888888888889,3.1249691356500517
CrystalFormer-alex20,formula_PmHoIrAu_gen_output5_spg_38_38_struct_000019_spg38_relaxed.cif,0.00034507364,-0.0303193360168213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHoIrAu_gen_output5_spg_38_38_struct_000019_spg38_relaxed.cif,-0.8463564,PmHoIrAu_gen_output5_spg_38_38_struct_000019_spg38,8.0,1.0
CrystalFormer-alex20,formula_Pm(BiSb)2_gen_output0_spg_57_57_struct_000032_spg57_relaxed.cif,-4.714355e-05,-0.1705093127328639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(BiSb)2_gen_output0_spg_57_57_struct_000032_spg57_relaxed.cif,-0.5533562,Pm(BiSb)2_gen_output0_spg_57_57_struct_000032_spg57,6.8,0.9797958971132713
CrystalFormer-alex20,formula_PmSm2NiRh2_gen_output3_spg_8_8_struct_000063_spg8_relaxed.cif,-0.0012686402,-0.0377765306011745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSm2NiRh2_gen_output3_spg_8_8_struct_000063_spg8_relaxed.cif,-0.5865268,PmSm2NiRh2_gen_output3_spg_8_8_struct_000063_spg8,4.5,1.707825127659933
CrystalFormer-alex20,formula_Pm2(Sc2Al)3_gen_output1_spg_189_189_struct_000086_spg189_relaxed.cif,-0.0006256141,-0.1523428524541996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2(Sc2Al)3_gen_output1_spg_189_189_struct_000086_spg189_relaxed.cif,-0.2577058,Pm2(Sc2Al)3_gen_output1_spg_189_189_struct_000086_spg189,7.090909090909091,1.443137078762504
CrystalFormer-alex20,formula_Pm2Y2Ho2MgAl2_gen_output0_spg_58_58_struct_000074_spg58_relaxed.cif,-0.00074096024,-5.112334055643741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Y2Ho2MgAl2_gen_output0_spg_58_58_struct_000074_spg58_relaxed.cif,-0.19082901,Pm2Y2Ho2MgAl2_gen_output0_spg_58_58_struct_000074_spg58,10.444444444444445,1.4989708403591155
CrystalFormer-alex20,formula_Pd(RhS2)2_gen_output0_spg_227_227_struct_000006_spg227_relaxed.cif,0.99877477,-2.7133882896626245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pd(RhS2)2_gen_output0_spg_227_227_struct_000006_spg227_relaxed.cif,-0.7824122,Pd(RhS2)2_gen_output0_spg_227_227_struct_000006_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_Pr2Ni3P4Os_gen_output0_spg_115_115_struct_000262_spg115_relaxed.cif,-0.00075326115,-1.673794413747058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Ni3P4Os_gen_output0_spg_115_115_struct_000262_spg115_relaxed.cif,-0.93553364,Pr2Ni3P4Os_gen_output0_spg_115_115_struct_000262_spg115,7.0,5.019960159204453
CrystalFormer-alex20,formula_Pm3Y8Tm_gen_output2_spg_12_12_struct_000009_spg12_relaxed.cif,-0.0012292042,-0.2864439729010914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3Y8Tm_gen_output2_spg_12_12_struct_000009_spg12_relaxed.cif,0.017178863,Pm3Y8Tm_gen_output2_spg_12_12_struct_000009_spg12,12.0,0.0
CrystalFormer-alex20,formula_PmY6Tm_gen_output0_spg_31_31_struct_000023_spg31_relaxed.cif,-0.0018061958,-0.3081318316054885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmY6Tm_gen_output0_spg_31_31_struct_000023_spg31_relaxed.cif,0.015521541,PmY6Tm_gen_output0_spg_31_31_struct_000023_spg31,12.0,0.0
CrystalFormer-alex20,formula_PmTmTlHg_gen_output0_spg_99_99_struct_000023_spg99_relaxed.cif,-0.0013464093,-5.045226308352645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmTmTlHg_gen_output0_spg_99_99_struct_000023_spg99_relaxed.cif,-0.40114254,PmTmTlHg_gen_output0_spg_99_99_struct_000023_spg99,8.0,0.0
CrystalFormer-alex20,formula_PdRh3_gen_output1_spg_187_187_struct_000036_spg187_relaxed.cif,-0.0012699291,-7.081009129191546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PdRh3_gen_output1_spg_187_187_struct_000036_spg187_relaxed.cif,0.0025672317,PdRh3_gen_output1_spg_187_187_struct_000036_spg187,12.0,0.0
CrystalFormer-alex20,formula_Pm4AlInHg8_gen_output1_spg_82_82_struct_000064_spg82_relaxed.cif,-0.0014000908,-0.6935248704698889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4AlInHg8_gen_output1_spg_82_82_struct_000064_spg82_relaxed.cif,-0.3313008,Pm4AlInHg8_gen_output1_spg_82_82_struct_000064_spg82,4.0,2.449489742783178
CrystalFormer-alex20,formula_PmMgRh2_gen_output0_spg_51_51_struct_000043_spg51_relaxed.cif,-0.0020599738,9.431578465029476e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmMgRh2_gen_output0_spg_51_51_struct_000043_spg51_relaxed.cif,-0.60207015,PmMgRh2_gen_output0_spg_51_51_struct_000043_spg51,8.0,0.0
CrystalFormer-alex20,formula_PaTlSnBi_gen_output0_spg_47_47_struct_000066_spg47_relaxed.cif,3.6247075e-06,-0.7072604437843105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTlSnBi_gen_output0_spg_47_47_struct_000066_spg47_relaxed.cif,-0.16272165,PaTlSnBi_gen_output0_spg_47_47_struct_000066_spg47,12.0,0.0
CrystalFormer-alex20,formula_PmEr2ThBi4_gen_output0_spg_10_10_struct_000122_spg10_relaxed.cif,-0.0016903393,-4.336857076347765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmEr2ThBi4_gen_output0_spg_10_10_struct_000122_spg10_relaxed.cif,-0.7921871,PmEr2ThBi4_gen_output0_spg_10_10_struct_000122_spg10,6.0,0.0
CrystalFormer-alex20,formula_PmNd2Sm2Ho_gen_output0_spg_51_51_struct_000012_spg51_relaxed.cif,-0.0004541874,-0.7480817062627455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNd2Sm2Ho_gen_output0_spg_51_51_struct_000012_spg51_relaxed.cif,0.046370924,PmNd2Sm2Ho_gen_output0_spg_51_51_struct_000012_spg51,7.333333333333333,4.784233364802441
CrystalFormer-alex20,formula_Pr2AlCoO6_gen_output4_spg_14_14_struct_000045_spg14_relaxed.cif,0.9974848,-0.6964847802715459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2AlCoO6_gen_output4_spg_14_14_struct_000045_spg14_relaxed.cif,-3.100061,Pr2AlCoO6_gen_output4_spg_14_14_struct_000045_spg14,3.6,1.9595917942265426
CrystalFormer-alex20,formula_PmY2Al_gen_output3_spg_38_38_struct_000074_spg38_relaxed.cif,-0.0007959753,-3.999540511811904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmY2Al_gen_output3_spg_38_38_struct_000074_spg38_relaxed.cif,-0.17250048,PmY2Al_gen_output3_spg_38_38_struct_000074_spg38,7.25,1.0897247358851685
CrystalFormer-alex20,formula_PmHoCuIr_gen_output1_spg_38_38_struct_000043_spg38_relaxed.cif,-4.917383e-07,-0.0826380880758044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmHoCuIr_gen_output1_spg_38_38_struct_000043_spg38_relaxed.cif,-0.57992935,PmHoCuIr_gen_output1_spg_38_38_struct_000043_spg38,4.5,2.5
CrystalFormer-alex20,formula_Pm4Ni3Hg_gen_output0_spg_25_25_struct_000013_spg25_relaxed.cif,-0.0013613775,-0.0287115080182782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Ni3Hg_gen_output0_spg_25_25_struct_000013_spg25_relaxed.cif,-0.37425846,Pm4Ni3Hg_gen_output0_spg_25_25_struct_000013_spg25,5.125,1.8328597873268975
CrystalFormer-alex20,formula_Pr3Mg2Pd3_gen_output1_spg_193_193_struct_000081_spg193_relaxed.cif,-0.00117274,-0.2716007715386938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3Mg2Pd3_gen_output1_spg_193_193_struct_000081_spg193_relaxed.cif,-0.63958764,Pr3Mg2Pd3_gen_output1_spg_193_193_struct_000081_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_PmNd2Sm3Rh_gen_output0_spg_9_9_struct_000020_spg9_relaxed.cif,-0.00026468188,-0.1743747187467653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmNd2Sm3Rh_gen_output0_spg_9_9_struct_000020_spg9_relaxed.cif,-0.22122964,PmNd2Sm3Rh_gen_output0_spg_9_9_struct_000020_spg9,4.142857142857143,3.481730744843983
CrystalFormer-alex20,formula_PmPrNd2N4_gen_output0_spg_10_10_struct_000144_spg10_relaxed.cif,-0.00024919212,-1.181932883306248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmPrNd2N4_gen_output0_spg_10_10_struct_000144_spg10_relaxed.cif,-1.5130558,PmPrNd2N4_gen_output0_spg_10_10_struct_000144_spg10,6.0,0.0
CrystalFormer-alex20,formula_Pm2Dy5Y_gen_output0_spg_55_55_struct_000003_spg55_relaxed.cif,-0.0011880621,-0.5412173006231393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Dy5Y_gen_output0_spg_55_55_struct_000003_spg55_relaxed.cif,0.01920706,Pm2Dy5Y_gen_output0_spg_55_55_struct_000003_spg55,12.0,0.0
CrystalFormer-alex20,formula_Pm4IrSe2S_gen_output0_spg_10_10_struct_000140_spg10_relaxed.cif,-0.0015014745,-4.61581765289908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4IrSe2S_gen_output0_spg_10_10_struct_000140_spg10_relaxed.cif,-1.7922566,Pm4IrSe2S_gen_output0_spg_10_10_struct_000140_spg10,6.0,0.0
CrystalFormer-alex20,formula_Pm2ScHg2_gen_output0_spg_58_58_struct_000077_spg58_relaxed.cif,-0.0019494891,-0.2275618945952252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2ScHg2_gen_output0_spg_58_58_struct_000077_spg58_relaxed.cif,-0.36635572,Pm2ScHg2_gen_output0_spg_58_58_struct_000077_spg58,5.2,2.3151673805580453
CrystalFormer-alex20,formula_Pr3Ho3Sc_gen_output0_spg_176_176_struct_000097_spg176_relaxed.cif,-0.0014295727,-0.3844158145416107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr3Ho3Sc_gen_output0_spg_176_176_struct_000097_spg176_relaxed.cif,0.016063005,Pr3Ho3Sc_gen_output0_spg_176_176_struct_000097_spg176,12.0,0.0
CrystalFormer-alex20,formula_Pm4Sm3Hg4_gen_output4_spg_71_71_struct_000054_spg71_relaxed.cif,-0.0007997565,-0.7977289282462297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm4Sm3Hg4_gen_output4_spg_71_71_struct_000054_spg71_relaxed.cif,-0.31828594,Pm4Sm3Hg4_gen_output4_spg_71_71_struct_000054_spg71,5.818181818181818,1.79990817029303
CrystalFormer-alex20,formula_PmSmY17_gen_output1_spg_160_160_struct_000036_spg160_relaxed.cif,-0.0008424558,-9.203509606185293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSmY17_gen_output1_spg_160_160_struct_000036_spg160_relaxed.cif,0.029050335,PmSmY17_gen_output1_spg_160_160_struct_000036_spg160,6.684210526315789,2.4290485808872266
CrystalFormer-alex20,formula_Pr2TmCu2Ni_gen_output5_spg_8_8_struct_000032_spg8_relaxed.cif,-0.0009595305,-0.043014744109003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2TmCu2Ni_gen_output5_spg_8_8_struct_000032_spg8_relaxed.cif,-0.24677597,Pr2TmCu2Ni_gen_output5_spg_8_8_struct_000032_spg8,5.166666666666667,1.0671873729054748
CrystalFormer-alex20,formula_PaTc2Sn_gen_output0_spg_13_13_struct_000166_spg13_relaxed.cif,0.0005464256,-0.9263562183426028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PaTc2Sn_gen_output0_spg_13_13_struct_000166_spg13_relaxed.cif,-0.25843373,PaTc2Sn_gen_output0_spg_13_13_struct_000166_spg13,3.0,1.8708286933869707
CrystalFormer-alex20,formula_Pm2Cu2Au3_gen_output0_spg_199_199_struct_000011_spg199_relaxed.cif,-6.6470355e-05,-1.0838969944302816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2Cu2Au3_gen_output0_spg_199_199_struct_000011_spg199_relaxed.cif,-0.41467062,Pm2Cu2Au3_gen_output0_spg_199_199_struct_000011_spg199,6.857142857142857,1.3552618543578767
CrystalFormer-alex20,formula_Pm3HoBi4_gen_output0_spg_13_13_struct_000110_spg13_relaxed.cif,-0.0014458299,-5.7643503847304164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm3HoBi4_gen_output0_spg_13_13_struct_000110_spg13_relaxed.cif,-0.8846657,Pm3HoBi4_gen_output0_spg_13_13_struct_000110_spg13,6.0,0.0
CrystalFormer-alex20,formula_Pm(Ni2P)2_gen_output0_spg_136_136_struct_000190_spg136_relaxed.cif,-0.00025320798,-4.808391865326693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(Ni2P)2_gen_output0_spg_136_136_struct_000190_spg136_relaxed.cif,0.26749924,Pm(Ni2P)2_gen_output0_spg_136_136_struct_000190_spg136,2.2857142857142856,2.3733211036908783
CrystalFormer-alex20,formula_Pm(PrNd)3_gen_output0_spg_176_176_struct_000111_spg176_relaxed.cif,-0.0006072521,-0.1681957118500865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm(PrNd)3_gen_output0_spg_176_176_struct_000111_spg176_relaxed.cif,0.01679942,Pm(PrNd)3_gen_output0_spg_176_176_struct_000111_spg176,12.0,0.0
CrystalFormer-alex20,formula_PmSc(NiGe)2_gen_output3_spg_164_164_struct_000068_spg164_relaxed.cif,-0.00055914,5.6303850202801735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_PmSc(NiGe)2_gen_output3_spg_164_164_struct_000068_spg164_relaxed.cif,-0.76783895,PmSc(NiGe)2_gen_output3_spg_164_164_struct_000068_spg164,6.333333333333333,4.749268949591669
CrystalFormer-alex20,formula_Pr2Al2W_gen_output0_spg_128_128_struct_000004_spg128_relaxed.cif,0.0006610006,-0.9866707806053612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Al2W_gen_output0_spg_128_128_struct_000004_spg128_relaxed.cif,-0.128512,Pr2Al2W_gen_output0_spg_128_128_struct_000004_spg128,5.4,2.576819745345025
CrystalFormer-alex20,formula_Pr2Sm3Th_gen_output3_spg_11_11_struct_000025_spg11_relaxed.cif,-0.0009588152,-4.9992359430483816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pr2Sm3Th_gen_output3_spg_11_11_struct_000025_spg11_relaxed.cif,0.006649554,Pr2Sm3Th_gen_output3_spg_11_11_struct_000025_spg11,12.0,0.0
CrystalFormer-alex20,formula_Pm7(OsPb)2_gen_output0_spg_44_44_struct_000034_spg44_relaxed.cif,-0.00028108433,-0.9554055003700728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm7(OsPb)2_gen_output0_spg_44_44_struct_000034_spg44_relaxed.cif,-0.31863987,Pm7(OsPb)2_gen_output0_spg_44_44_struct_000034_spg44,4.0,2.174229226018436
CrystalFormer-alex20,formula_Pm2NpZn6_gen_output0_spg_191_191_struct_000143_spg191_relaxed.cif,-0.0006751716,-0.3723565121420401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2NpZn6_gen_output0_spg_191_191_struct_000143_spg191_relaxed.cif,-0.26476052,Pm2NpZn6_gen_output0_spg_191_191_struct_000143_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Pm2CuRh_gen_output1_spg_11_11_struct_000032_spg11_relaxed.cif,-0.0010494068,-9.42338905045052e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part0/formula_Pm2CuRh_gen_output1_spg_11_11_struct_000032_spg11_relaxed.cif,-0.48057696,Pm2CuRh_gen_output1_spg_11_11_struct_000032_spg11,5.0,2.1213203435596424
CrystalFormer-alex20,formula_KAg2MoO4_gen_output0_spg_42_42_struct_000012_spg42_relaxed.cif,0.9971379,-16.374372376700887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAg2MoO4_gen_output0_spg_42_42_struct_000012_spg42_relaxed.cif,-1.4395443,KAg2MoO4_gen_output0_spg_42_42_struct_000012_spg42,3.0,2.345207879911715
CrystalFormer-alex20,formula_K6U4Rh7_gen_output0_spg_229_229_struct_000095_spg229_relaxed.cif,-0.0019607246,-3.1223440785898435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6U4Rh7_gen_output0_spg_229_229_struct_000095_spg229_relaxed.cif,0.65387917,K6U4Rh7_gen_output0_spg_229_229_struct_000095_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_KBiSe2_gen_output1_spg_62_62_struct_000099_spg62_relaxed.cif,0.9974959,-0.2143261637073588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBiSe2_gen_output1_spg_62_62_struct_000099_spg62_relaxed.cif,-0.9254445,KBiSe2_gen_output1_spg_62_62_struct_000099_spg62,3.0,1.8708286933869707
CrystalFormer-alex20,formula_K2VCu3F12_gen_output10_spg_166_166_struct_000045_spg166_relaxed.cif,0.0038825125,-1.7708094026767711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VCu3F12_gen_output10_spg_166_166_struct_000045_spg166_relaxed.cif,-2.4771044,K2VCu3F12_gen_output10_spg_166_166_struct_000045_spg166,2.3333333333333335,1.3743685418725533
CrystalFormer-alex20,formula_K3RbMoO4_gen_output0_spg_81_81_struct_000001_spg81_relaxed.cif,0.9987918,-3.2711006340521615e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3RbMoO4_gen_output0_spg_81_81_struct_000001_spg81_relaxed.cif,-1.7332857,K3RbMoO4_gen_output0_spg_81_81_struct_000001_spg81,2.6666666666666665,1.4907119849998598
CrystalFormer-alex20,formula_KBO_gen_output1_spg_70_70_struct_000019_spg70_relaxed.cif,0.0014759563,-14.440721930844973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBO_gen_output1_spg_70_70_struct_000019_spg70_relaxed.cif,0.646098,KBO_gen_output1_spg_70_70_struct_000019_spg70,3.0,2.160246899469287
CrystalFormer-alex20,formula_K2B(PdO2)2_gen_output0_spg_128_128_struct_000034_spg128_relaxed.cif,-0.0028380565,-9.361612702388664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2B(PdO2)2_gen_output0_spg_128_128_struct_000034_spg128_relaxed.cif,-1.2574637,K2B(PdO2)2_gen_output0_spg_128_128_struct_000034_spg128,2.0,1.4142135623730951
CrystalFormer-alex20,formula_KCeBi3_gen_output0_spg_57_57_struct_000022_spg57_relaxed.cif,-0.0015942156,-0.3150154878682362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCeBi3_gen_output0_spg_57_57_struct_000022_spg57_relaxed.cif,-0.55255103,KCeBi3_gen_output0_spg_57_57_struct_000022_spg57,5.4,2.727636339397171
CrystalFormer-alex20,formula_K2AlCd4Sn3_gen_output0_spg_115_115_struct_000145_spg115_relaxed.cif,0.00037483126,-0.9426768354251552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2AlCd4Sn3_gen_output0_spg_115_115_struct_000145_spg115_relaxed.cif,-0.14732292,K2AlCd4Sn3_gen_output0_spg_115_115_struct_000145_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_K3IrI2_gen_output0_spg_84_84_struct_000016_spg84_relaxed.cif,0.00011858344,-0.8726981179113144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3IrI2_gen_output0_spg_84_84_struct_000016_spg84_relaxed.cif,-0.8827684,K3IrI2_gen_output0_spg_84_84_struct_000016_spg84,2.6666666666666665,1.6996731711975952
CrystalFormer-alex20,formula_K3VTe4_gen_output0_spg_13_13_struct_000142_spg13_relaxed.cif,0.99702203,-1.2787661714402465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3VTe4_gen_output0_spg_13_13_struct_000142_spg13_relaxed.cif,-0.9406123,K3VTe4_gen_output0_spg_13_13_struct_000142_spg13,3.0,2.1213203435596424
CrystalFormer-alex20,formula_KCaSi2O7_gen_output0_spg_5_5_struct_000019_spg5_relaxed.cif,0.9997865,-0.3707604471839514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCaSi2O7_gen_output0_spg_5_5_struct_000019_spg5_relaxed.cif,-2.468642,KCaSi2O7_gen_output0_spg_5_5_struct_000019_spg5,2.727272727272727,2.339032787321565
CrystalFormer-alex20,formula_K2HgIr_gen_output0_spg_25_25_struct_000096_spg25_relaxed.cif,-0.0018790811,-2.0405684676468785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2HgIr_gen_output0_spg_25_25_struct_000096_spg25_relaxed.cif,0.32527494,K2HgIr_gen_output0_spg_25_25_struct_000096_spg25,5.0,1.0
CrystalFormer-alex20,formula_K2RbAlCl5_gen_output3_spg_140_140_struct_000035_spg140_relaxed.cif,0.9984915,-4.958148781158346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbAlCl5_gen_output3_spg_140_140_struct_000035_spg140_relaxed.cif,-2.232455,K2RbAlCl5_gen_output3_spg_140_140_struct_000035_spg140,3.5555555555555554,2.8717439962933526
CrystalFormer-alex20,formula_K4Tb_gen_output1_spg_87_87_struct_000036_spg87_relaxed.cif,-0.0021938235,5.415839195906185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Tb_gen_output1_spg_87_87_struct_000036_spg87_relaxed.cif,-0.022247717,K4Tb_gen_output1_spg_87_87_struct_000036_spg87,12.0,0.0
CrystalFormer-alex20,formula_KBa4(MoO4)3_gen_output1_spg_229_229_struct_000019_spg229_relaxed.cif,0.9985324,-5.927914241909529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBa4(MoO4)3_gen_output1_spg_229_229_struct_000019_spg229_relaxed.cif,-2.6047492,KBa4(MoO4)3_gen_output1_spg_229_229_struct_000019_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_K7Tl8_gen_output4_spg_148_148_struct_000054_spg148_relaxed.cif,-0.0014280565,-0.2477936945067549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K7Tl8_gen_output4_spg_148_148_struct_000054_spg148_relaxed.cif,-0.12815076,K7Tl8_gen_output4_spg_148_148_struct_000054_spg148,2.8,0.9797958971132713
CrystalFormer-alex20,formula_K3I4_gen_output0_spg_173_173_struct_000010_spg173_relaxed.cif,0.99857926,-0.2315514710592815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3I4_gen_output0_spg_173_173_struct_000010_spg173_relaxed.cif,-1.4273734,K3I4_gen_output0_spg_173_173_struct_000010_spg173,2.5714285714285716,0.49487165930539356
CrystalFormer-alex20,formula_K2Na2MnVF8_gen_output5_spg_8_8_struct_000078_spg8_relaxed.cif,0.9998926,-1.1373810702904974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Na2MnVF8_gen_output5_spg_8_8_struct_000078_spg8_relaxed.cif,-2.9816153,K2Na2MnVF8_gen_output5_spg_8_8_struct_000078_spg8,3.5714285714285716,1.590789817951435
CrystalFormer-alex20,formula_K4VS4_gen_output0_spg_137_137_struct_000045_spg137_relaxed.cif,0.99955773,-2.1496392985788722e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4VS4_gen_output0_spg_137_137_struct_000045_spg137_relaxed.cif,-1.4011267,K4VS4_gen_output0_spg_137_137_struct_000045_spg137,4.0,2.8284271247461903
CrystalFormer-alex20,formula_K2GeIO4_gen_output0_spg_42_42_struct_000030_spg42_relaxed.cif,0.99952495,-1.975786023903532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2GeIO4_gen_output0_spg_42_42_struct_000030_spg42_relaxed.cif,-1.6451625,K2GeIO4_gen_output0_spg_42_42_struct_000030_spg42,1.75,0.9682458365518543
CrystalFormer-alex20,formula_K2SbF6_gen_output0_spg_136_136_struct_000135_spg136_relaxed.cif,1.0003515,-2.4299500415890467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2SbF6_gen_output0_spg_136_136_struct_000135_spg136_relaxed.cif,-2.9331334,K2SbF6_gen_output0_spg_136_136_struct_000135_spg136,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_K2Ce(OsO4)3_gen_output15_spg_166_166_struct_000035_spg166_relaxed.cif,-0.002335608,-0.8740270106343933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Ce(OsO4)3_gen_output15_spg_166_166_struct_000035_spg166_relaxed.cif,-2.020938,K2Ce(OsO4)3_gen_output15_spg_166_166_struct_000035_spg166,2.6666666666666665,1.8856180831641265
CrystalFormer-alex20,formula_K2Te4I_gen_output2_spg_8_8_struct_000080_spg8_relaxed.cif,0.9992398,-0.754625061683728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Te4I_gen_output2_spg_8_8_struct_000080_spg8_relaxed.cif,-0.5833106,K2Te4I_gen_output2_spg_8_8_struct_000080_spg8,3.142857142857143,1.9587584572574415
CrystalFormer-alex20,formula_K4TbHo3Te8_gen_output5_spg_166_166_struct_000015_spg166_relaxed.cif,0.9986782,-1.2571851905290885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4TbHo3Te8_gen_output5_spg_166_166_struct_000015_spg166_relaxed.cif,-1.5126827,K4TbHo3Te8_gen_output5_spg_166_166_struct_000015_spg166,4.5,1.5
CrystalFormer-alex20,formula_K3VF3_gen_output0_spg_176_176_struct_000092_spg176_relaxed.cif,1.0000409,-2.234972008022996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3VF3_gen_output0_spg_176_176_struct_000092_spg176_relaxed.cif,-2.2050154,K3VF3_gen_output0_spg_176_176_struct_000092_spg176,3.0,1.3093073414159542
CrystalFormer-alex20,formula_K(PdCl3)4_gen_output0_spg_204_204_struct_000087_spg204_relaxed.cif,0.0003455244,-1.0576057089411562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(PdCl3)4_gen_output0_spg_204_204_struct_000087_spg204_relaxed.cif,-0.9275683,K(PdCl3)4_gen_output0_spg_204_204_struct_000087_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_K2HgAuI5_gen_output0_spg_9_9_struct_000078_spg9_relaxed.cif,1.0006269,-0.0098159291237548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2HgAuI5_gen_output0_spg_9_9_struct_000078_spg9_relaxed.cif,-0.9117279,K2HgAuI5_gen_output0_spg_9_9_struct_000078_spg9,2.3333333333333335,1.5634719199411429
CrystalFormer-alex20,formula_K4TePd3F12_gen_output1_spg_229_229_struct_000041_spg229_relaxed.cif,0.0046268553,-2.218215003099926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4TePd3F12_gen_output1_spg_229_229_struct_000041_spg229_relaxed.cif,-2.2775524,K4TePd3F12_gen_output1_spg_229_229_struct_000041_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_K3As2Ir_gen_output0_spg_72_72_struct_000091_spg72_relaxed.cif,1.0019195,-0.3115847987666915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3As2Ir_gen_output0_spg_72_72_struct_000091_spg72_relaxed.cif,-0.404054,K3As2Ir_gen_output0_spg_72_72_struct_000091_spg72,5.333333333333333,3.39934634239519
CrystalFormer-alex20,formula_K2NaIO4_gen_output0_spg_121_121_struct_000079_spg121_relaxed.cif,0.9994441,-4.796396111337926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaIO4_gen_output0_spg_121_121_struct_000079_spg121_relaxed.cif,-1.570588,K2NaIO4_gen_output0_spg_121_121_struct_000079_spg121,2.5,1.5
CrystalFormer-alex20,formula_K4B_gen_output0_spg_180_180_struct_000011_spg180_relaxed.cif,-0.0030666292,-1.8878024558211224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4B_gen_output0_spg_180_180_struct_000011_spg180_relaxed.cif,0.64342487,K4B_gen_output0_spg_180_180_struct_000011_spg180,1.6,1.2000000000000002
CrystalFormer-alex20,formula_K2RbNaCl4_gen_output1_spg_10_10_struct_000068_spg10_relaxed.cif,1.0009781,-0.1186387259209159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbNaCl4_gen_output1_spg_10_10_struct_000068_spg10_relaxed.cif,-2.2238207,K2RbNaCl4_gen_output1_spg_10_10_struct_000068_spg10,6.0,0.0
CrystalFormer-alex20,formula_K3Pt_gen_output0_spg_173_173_struct_000002_spg173_relaxed.cif,-0.00082051754,-1.4053425835342922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Pt_gen_output0_spg_173_173_struct_000002_spg173_relaxed.cif,-0.009630546,K3Pt_gen_output0_spg_173_173_struct_000002_spg173,4.5,2.598076211353316
CrystalFormer-alex20,formula_K2IrI6_gen_output49_spg_225_225_struct_000024_spg225_relaxed.cif,0.997167,-0.2064526697579442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2IrI6_gen_output49_spg_225_225_struct_000024_spg225_relaxed.cif,-0.91163707,K2IrI6_gen_output49_spg_225_225_struct_000024_spg225,4.0,4.546060565661952
CrystalFormer-alex20,formula_K2RbNa_gen_output28_spg_225_225_struct_000063_spg225_relaxed.cif,-0.0020432174,-0.181570505839544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbNa_gen_output28_spg_225_225_struct_000063_spg225_relaxed.cif,-0.0012024194,K2RbNa_gen_output28_spg_225_225_struct_000063_spg225,8.0,0.0
CrystalFormer-alex20,formula_K2Tb5Ge2_gen_output0_spg_64_64_struct_000057_spg64_relaxed.cif,0.00067217276,-1.2605496010122842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Tb5Ge2_gen_output0_spg_64_64_struct_000057_spg64_relaxed.cif,-0.5080973,K2Tb5Ge2_gen_output0_spg_64_64_struct_000057_spg64,3.7777777777777777,2.4393887111222385
CrystalFormer-alex20,formula_IrRh4_gen_output0_spg_87_87_struct_000032_spg87_relaxed.cif,-0.0022852272,5.458193729516516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrRh4_gen_output0_spg_87_87_struct_000032_spg87_relaxed.cif,-0.016204566,IrRh4_gen_output0_spg_87_87_struct_000032_spg87,12.0,0.0
CrystalFormer-alex20,formula_KCd3O4_gen_output0_spg_223_223_struct_000038_spg223_relaxed.cif,0.9994638,-1.4255299003973586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCd3O4_gen_output0_spg_223_223_struct_000038_spg223_relaxed.cif,-1.2508304,KCd3O4_gen_output0_spg_223_223_struct_000038_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_KBe2VF8_gen_output2_spg_148_148_struct_000038_spg148_relaxed.cif,1.0011322,-0.6831436198887522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBe2VF8_gen_output2_spg_148_148_struct_000038_spg148_relaxed.cif,-3.3546054,KBe2VF8_gen_output2_spg_148_148_struct_000038_spg148,2.3333333333333335,1.9720265943665385
CrystalFormer-alex20,formula_K(MoCl3)2_gen_output0_spg_162_162_struct_000092_spg162_relaxed.cif,0.9983777,-7.246509579084039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(MoCl3)2_gen_output0_spg_162_162_struct_000092_spg162_relaxed.cif,-1.4798208,K(MoCl3)2_gen_output0_spg_162_162_struct_000092_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_K3Rb3Na2_gen_output0_spg_6_6_struct_000088_spg6_relaxed.cif,-0.00076875836,-0.1115947806542917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Rb3Na2_gen_output0_spg_6_6_struct_000088_spg6_relaxed.cif,0.036499217,K3Rb3Na2_gen_output0_spg_6_6_struct_000088_spg6,4.375,1.9324531042175384
CrystalFormer-alex20,formula_KBiSe3S_gen_output0_spg_9_9_struct_000077_spg9_relaxed.cif,0.9996418,-0.6947446329897029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBiSe3S_gen_output0_spg_9_9_struct_000077_spg9_relaxed.cif,-0.722388,KBiSe3S_gen_output0_spg_9_9_struct_000077_spg9,2.5,2.9297326385411577
CrystalFormer-alex20,formula_KBaCd_gen_output3_spg_194_194_struct_000070_spg194_relaxed.cif,-0.0023347288,-8.500859191352932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBaCd_gen_output3_spg_194_194_struct_000070_spg194_relaxed.cif,-0.20473063,KBaCd_gen_output3_spg_194_194_struct_000070_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_K2YMoO4_gen_output0_spg_118_118_struct_000011_spg118_relaxed.cif,1.0002437,-2.455802755241894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2YMoO4_gen_output0_spg_118_118_struct_000011_spg118_relaxed.cif,-2.3630586,K2YMoO4_gen_output0_spg_118_118_struct_000011_spg118,3.0,1.0
CrystalFormer-alex20,formula_K2Rb(PdAu)2_gen_output4_spg_164_164_struct_000094_spg164_relaxed.cif,-0.0021492168,-0.4062385659018651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb(PdAu)2_gen_output4_spg_164_164_struct_000094_spg164_relaxed.cif,-0.22072479,K2Rb(PdAu)2_gen_output4_spg_164_164_struct_000094_spg164,3.7142857142857144,3.493434074467852
CrystalFormer-alex20,formula_KCd6GaO6_gen_output2_spg_2_2_struct_000029_spg2_relaxed.cif,1.0163553,-1.189817561714784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCd6GaO6_gen_output2_spg_2_2_struct_000029_spg2_relaxed.cif,-1.3821692,KCd6GaO6_gen_output2_spg_2_2_struct_000029_spg2,3.142857142857143,2.7737839769925143
CrystalFormer-alex20,formula_K3Al5As2_gen_output0_spg_72_72_struct_000051_spg72_relaxed.cif,0.9957875,-0.6205662613588057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Al5As2_gen_output0_spg_72_72_struct_000051_spg72_relaxed.cif,-0.3309292,K3Al5As2_gen_output0_spg_72_72_struct_000051_spg72,4.0,1.0
CrystalFormer-alex20,formula_K3(PbAu)4_gen_output0_spg_217_217_struct_000020_spg217_relaxed.cif,-0.0004887916,-0.8630519305427619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3(PbAu)4_gen_output0_spg_217_217_struct_000020_spg217_relaxed.cif,-0.2339378,K3(PbAu)4_gen_output0_spg_217_217_struct_000020_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_K2ZnReS4_gen_output0_spg_70_70_struct_000021_spg70_relaxed.cif,0.9995067,-3.5556664056371826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2ZnReS4_gen_output0_spg_70_70_struct_000021_spg70_relaxed.cif,-1.1896079,K2ZnReS4_gen_output0_spg_70_70_struct_000021_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_K2VAgSe4_gen_output0_spg_70_70_struct_000006_spg70_relaxed.cif,0.99961627,-0.2067438263528841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VAgSe4_gen_output0_spg_70_70_struct_000006_spg70_relaxed.cif,-1.0797023,K2VAgSe4_gen_output0_spg_70_70_struct_000006_spg70,2.5,1.5
CrystalFormer-alex20,formula_K2RbCdO4_gen_output1_spg_82_82_struct_000063_spg82_relaxed.cif,0.0021100454,-1.1098717946734005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbCdO4_gen_output1_spg_82_82_struct_000063_spg82_relaxed.cif,-1.1092209,K2RbCdO4_gen_output1_spg_82_82_struct_000063_spg82,3.5,2.8722813232690143
CrystalFormer-alex20,formula_K3YNb2O9_gen_output6_spg_164_164_struct_000001_spg164_relaxed.cif,0.9995917,-0.5578364388855174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3YNb2O9_gen_output6_spg_164_164_struct_000001_spg164_relaxed.cif,-2.801245,K3YNb2O9_gen_output6_spg_164_164_struct_000001_spg164,4.0,4.1952353926806065
CrystalFormer-alex20,formula_K2CrO_gen_output0_spg_19_19_struct_000036_spg19_relaxed.cif,0.9970901,-0.0973130512084408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CrO_gen_output0_spg_19_19_struct_000036_spg19_relaxed.cif,-0.8307909,K2CrO_gen_output0_spg_19_19_struct_000036_spg19,1.5,0.5
CrystalFormer-alex20,formula_KCaBr2F_gen_output8_spg_123_123_struct_000088_spg123_relaxed.cif,0.9990704,-0.7281929479617737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCaBr2F_gen_output8_spg_123_123_struct_000088_spg123_relaxed.cif,-2.6682324,KCaBr2F_gen_output8_spg_123_123_struct_000088_spg123,3.2,2.4000000000000004
CrystalFormer-alex20,formula_K4RbCdHIBr6_gen_output6_spg_1_1_struct_000062_spg1_relaxed.cif,0.9982858,-0.0967398595409145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4RbCdHIBr6_gen_output6_spg_1_1_struct_000062_spg1_relaxed.cif,-1.637058,K4RbCdHIBr6_gen_output6_spg_1_1_struct_000062_spg1,2.9285714285714284,1.6241167144145818
CrystalFormer-alex20,formula_K3Pa2VTe6_gen_output11_spg_12_12_struct_000023_spg12_relaxed.cif,0.0030393563,-1.1649670095093257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Pa2VTe6_gen_output11_spg_12_12_struct_000023_spg12_relaxed.cif,-1.0254949,K3Pa2VTe6_gen_output11_spg_12_12_struct_000023_spg12,4.5,1.5
CrystalFormer-alex20,formula_KCa4(CuO4)3_gen_output1_spg_204_204_struct_000039_spg204_relaxed.cif,0.48915312,-3.1527635970098284e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCa4(CuO4)3_gen_output1_spg_204_204_struct_000039_spg204_relaxed.cif,-1.8443123,KCa4(CuO4)3_gen_output1_spg_204_204_struct_000039_spg204,3.0,2.898275349237888
CrystalFormer-alex20,formula_K2TlSnTe4_gen_output0_spg_121_121_struct_000117_spg121_relaxed.cif,1.0008206,-4.87259497787465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TlSnTe4_gen_output0_spg_121_121_struct_000117_spg121_relaxed.cif,-0.5241891,K2TlSnTe4_gen_output0_spg_121_121_struct_000117_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_K4Pm3YSe8_gen_output2_spg_166_166_struct_000022_spg166_relaxed.cif,0.9986199,-1.0431606880899857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Pm3YSe8_gen_output2_spg_166_166_struct_000022_spg166_relaxed.cif,-1.8955095,K4Pm3YSe8_gen_output2_spg_166_166_struct_000022_spg166,4.5,1.5
CrystalFormer-alex20,formula_K2Rb2Te3_gen_output0_spg_46_46_struct_000074_spg46_relaxed.cif,0.9976016,-0.0260189010975391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb2Te3_gen_output0_spg_46_46_struct_000074_spg46_relaxed.cif,-0.9655669,K2Rb2Te3_gen_output0_spg_46_46_struct_000074_spg46,2.5714285714285716,1.5907898179514348
CrystalFormer-alex20,formula_KCaLaI6_gen_output0_spg_163_163_struct_000100_spg163_relaxed.cif,0.9968525,-1.303242256144515e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCaLaI6_gen_output0_spg_163_163_struct_000100_spg163_relaxed.cif,-1.7623599,KCaLaI6_gen_output0_spg_163_163_struct_000100_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_K(AuCl2)2_gen_output0_spg_97_97_struct_000022_spg97_relaxed.cif,0.99892044,-1.3165074394142755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(AuCl2)2_gen_output0_spg_97_97_struct_000022_spg97_relaxed.cif,-1.1295071,K(AuCl2)2_gen_output0_spg_97_97_struct_000022_spg97,3.4285714285714284,2.060315014550851
CrystalFormer-alex20,formula_K(InAu)4_gen_output0_spg_137_137_struct_000010_spg137_relaxed.cif,-0.00065408647,-0.5124055167070488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(InAu)4_gen_output0_spg_137_137_struct_000010_spg137_relaxed.cif,-0.30180603,K(InAu)4_gen_output0_spg_137_137_struct_000010_spg137,5.777777777777778,0.9162456945817024
CrystalFormer-alex20,formula_K3VS3_gen_output0_spg_182_182_struct_000058_spg182_relaxed.cif,-0.00053466484,-5.3007180239338005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3VS3_gen_output0_spg_182_182_struct_000058_spg182_relaxed.cif,-0.83438516,K3VS3_gen_output0_spg_182_182_struct_000058_spg182,4.285714285714286,1.1605769149479945
CrystalFormer-alex20,formula_K2CdCl4_gen_output0_spg_23_23_struct_000003_spg23_relaxed.cif,0.9988369,-1.0757579938059996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CdCl4_gen_output0_spg_23_23_struct_000003_spg23_relaxed.cif,-1.9554459,K2CdCl4_gen_output0_spg_23_23_struct_000003_spg23,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_K2ScCl4_gen_output1_spg_227_227_struct_000028_spg227_relaxed.cif,0.9994559,-3.688920515526345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2ScCl4_gen_output1_spg_227_227_struct_000028_spg227_relaxed.cif,-2.4077413,K2ScCl4_gen_output1_spg_227_227_struct_000028_spg227,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_K2Sn3Au5_gen_output1_spg_72_72_struct_000006_spg72_relaxed.cif,3.5971403e-05,-0.5518146498452837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Sn3Au5_gen_output1_spg_72_72_struct_000006_spg72_relaxed.cif,-0.3000943,K2Sn3Au5_gen_output1_spg_72_72_struct_000006_spg72,6.6,3.2310988842807027
CrystalFormer-alex20,formula_K5Te_gen_output0_spg_116_116_struct_000022_spg116_relaxed.cif,0.003612049,-0.1221493196107204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5Te_gen_output0_spg_116_116_struct_000022_spg116_relaxed.cif,-0.65421796,K5Te_gen_output0_spg_116_116_struct_000022_spg116,3.0,1.5811388300841898
CrystalFormer-alex20,formula_KBI_gen_output0_spg_113_113_struct_000090_spg113_relaxed.cif,0.61234474,-1.854606371757804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBI_gen_output0_spg_113_113_struct_000090_spg113_relaxed.cif,-0.9716586,KBI_gen_output0_spg_113_113_struct_000090_spg113,4.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_K3Rb5Na_gen_output2_spg_193_193_struct_000082_spg193_relaxed.cif,-0.00031086802,-0.6836891061959072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Rb5Na_gen_output2_spg_193_193_struct_000082_spg193_relaxed.cif,0.020316511,K3Rb5Na_gen_output2_spg_193_193_struct_000082_spg193,7.333333333333333,1.6996731711975948
CrystalFormer-alex20,formula_KAg4(SnI4)3_gen_output0_spg_155_155_struct_000146_spg155_relaxed.cif,1.0006973,-0.3869753060543665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAg4(SnI4)3_gen_output0_spg_155_155_struct_000146_spg155_relaxed.cif,-0.41708148,KAg4(SnI4)3_gen_output0_spg_155_155_struct_000146_spg155,2.4,1.9595917942265428
CrystalFormer-alex20,formula_K2MgSiO4_gen_output0_spg_70_70_struct_000018_spg70_relaxed.cif,1.0002481,-2.7130078325113782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2MgSiO4_gen_output0_spg_70_70_struct_000018_spg70_relaxed.cif,-2.5755727,K2MgSiO4_gen_output0_spg_70_70_struct_000018_spg70,3.0,2.1213203435596424
CrystalFormer-alex20,formula_K9Rb6Se_gen_output0_spg_87_87_struct_000092_spg87_relaxed.cif,-0.0028214753,-0.3776163283050117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K9Rb6Se_gen_output0_spg_87_87_struct_000092_spg87_relaxed.cif,-0.20972884,K9Rb6Se_gen_output0_spg_87_87_struct_000092_spg87,4.5,3.0618621784789726
CrystalFormer-alex20,formula_K3USn2O9_gen_output0_spg_164_164_struct_000111_spg164_relaxed.cif,0.9859148,-2.668896367653996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3USn2O9_gen_output0_spg_164_164_struct_000111_spg164_relaxed.cif,-2.4485102,K3USn2O9_gen_output0_spg_164_164_struct_000111_spg164,4.8,3.9191835884530852
CrystalFormer-alex20,formula_K5Rb2Co_gen_output0_spg_58_58_struct_000058_spg58_relaxed.cif,-0.0018354654,-0.0498771222492847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5Rb2Co_gen_output0_spg_58_58_struct_000058_spg58_relaxed.cif,0.30512026,K5Rb2Co_gen_output0_spg_58_58_struct_000058_spg58,4.75,2.5860201081971503
CrystalFormer-alex20,formula_K2Rb5Na_gen_output0_spg_40_40_struct_000046_spg40_relaxed.cif,-0.00015562773,-0.3712276955112716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb5Na_gen_output0_spg_40_40_struct_000046_spg40_relaxed.cif,0.08214019,K2Rb5Na_gen_output0_spg_40_40_struct_000046_spg40,5.5,2.6457513110645907
CrystalFormer-alex20,formula_K2Al3_gen_output0_spg_43_43_struct_000013_spg43_relaxed.cif,0.00015433505,-2.999663766323492e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Al3_gen_output0_spg_43_43_struct_000013_spg43_relaxed.cif,0.039028943,K2Al3_gen_output0_spg_43_43_struct_000013_spg43,4.4,2.244994432064365
CrystalFormer-alex20,formula_K2Hg4I3_gen_output0_spg_87_87_struct_000098_spg87_relaxed.cif,0.0032695383,-0.808116764933768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Hg4I3_gen_output0_spg_87_87_struct_000098_spg87_relaxed.cif,-0.43934634,K2Hg4I3_gen_output0_spg_87_87_struct_000098_spg87,4.888888888888889,0.9938079899999065
CrystalFormer-alex20,formula_K4Fe2Te5_gen_output0_spg_10_10_struct_000199_spg10_relaxed.cif,-0.0036848001,-0.5976623301739291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Fe2Te5_gen_output0_spg_10_10_struct_000199_spg10_relaxed.cif,-0.59619194,K4Fe2Te5_gen_output0_spg_10_10_struct_000199_spg10,3.4545454545454546,2.01646118298353
CrystalFormer-alex20,formula_K3Rb2AuI6_gen_output5_spg_8_8_struct_000041_spg8_relaxed.cif,0.9973904,-0.5501937765585353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Rb2AuI6_gen_output5_spg_8_8_struct_000041_spg8_relaxed.cif,-1.3053235,K3Rb2AuI6_gen_output5_spg_8_8_struct_000041_spg8,3.0,0.9128709291752769
CrystalFormer-alex20,formula_K2TbHg6_gen_output1_spg_191_191_struct_000048_spg191_relaxed.cif,-0.0028220415,-4.303303635758615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TbHg6_gen_output1_spg_191_191_struct_000048_spg191_relaxed.cif,-0.30553362,K2TbHg6_gen_output1_spg_191_191_struct_000048_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_K2Rb2GeO12_gen_output0_spg_132_132_struct_000008_spg132_relaxed.cif,1.0034493,-3.04162395416703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb2GeO12_gen_output0_spg_132_132_struct_000008_spg132_relaxed.cif,-0.54604584,K2Rb2GeO12_gen_output0_spg_132_132_struct_000008_spg132,1.1764705882352942,0.3812200410828154
CrystalFormer-alex20,formula_K2RbNaF4_gen_output0_spg_42_42_struct_000025_spg42_relaxed.cif,0.9982252,-0.0212275443094392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbNaF4_gen_output0_spg_42_42_struct_000025_spg42_relaxed.cif,-2.9426143,K2RbNaF4_gen_output0_spg_42_42_struct_000025_spg42,3.25,2.331844763272204
CrystalFormer-alex20,formula_K2LiF4_gen_output2_spg_227_227_struct_000026_spg227_relaxed.cif,0.9977845,-0.2944743445751391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiF4_gen_output2_spg_227_227_struct_000026_spg227_relaxed.cif,-2.7410662,K2LiF4_gen_output2_spg_227_227_struct_000026_spg227,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_K2AgRuF6_gen_output0_spg_14_14_struct_000140_spg14_relaxed.cif,0.0014444329,-1.9595400232665705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2AgRuF6_gen_output0_spg_14_14_struct_000140_spg14_relaxed.cif,-2.3335185,K2AgRuF6_gen_output0_spg_14_14_struct_000140_spg14,2.8,2.2271057451320084
CrystalFormer-alex20,formula_K3V_gen_output14_spg_194_194_struct_000069_spg194_relaxed.cif,-0.0024826564,-1.739491845152161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3V_gen_output14_spg_194_194_struct_000069_spg194_relaxed.cif,0.8490654,K3V_gen_output14_spg_194_194_struct_000069_spg194,10.5,0.8660254037844386
CrystalFormer-alex20,formula_K2TbPaO6_gen_output0_spg_146_146_struct_000145_spg146_relaxed.cif,0.75290775,-3.142892229373408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TbPaO6_gen_output0_spg_146_146_struct_000145_spg146_relaxed.cif,-3.0583396,K2TbPaO6_gen_output0_spg_146_146_struct_000145_spg146,4.8,3.9191835884530843
CrystalFormer-alex20,formula_KCaTb2_gen_output0_spg_6_6_struct_000021_spg6_relaxed.cif,-0.002217926,-0.159171818893562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCaTb2_gen_output0_spg_6_6_struct_000021_spg6_relaxed.cif,0.04212284,KCaTb2_gen_output0_spg_6_6_struct_000021_spg6,8.0,2.8284271247461903
CrystalFormer-alex20,formula_IrRh6_gen_output0_spg_176_176_struct_000009_spg176_relaxed.cif,-0.002507668,-6.796271615595937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrRh6_gen_output0_spg_176_176_struct_000009_spg176_relaxed.cif,-0.012072742,IrRh6_gen_output0_spg_176_176_struct_000009_spg176,12.0,0.0
CrystalFormer-alex20,formula_K2V(BO3)2_gen_output0_spg_147_147_struct_000047_spg147_relaxed.cif,0.9992045,-5.238794396364049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2V(BO3)2_gen_output0_spg_147_147_struct_000047_spg147_relaxed.cif,-2.5973184,K2V(BO3)2_gen_output0_spg_147_147_struct_000047_spg147,2.727272727272727,2.1358800226310417
CrystalFormer-alex20,formula_K3Tb3Bi4_gen_output0_spg_220_220_struct_000092_spg220_relaxed.cif,0.99929214,-0.9944517405370964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Tb3Bi4_gen_output0_spg_220_220_struct_000092_spg220_relaxed.cif,-0.6190045,K3Tb3Bi4_gen_output0_spg_220_220_struct_000092_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_K2YInCl6_gen_output0_spg_146_146_struct_000056_spg146_relaxed.cif,1.0014188,-0.2249435688285205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2YInCl6_gen_output0_spg_146_146_struct_000056_spg146_relaxed.cif,-2.3135629,K2YInCl6_gen_output0_spg_146_146_struct_000056_spg146,2.7,2.2383029285599387
CrystalFormer-alex20,formula_K2PrEuF6_gen_output45_spg_225_225_struct_000071_spg225_relaxed.cif,-0.0013740659,-3.461625780599761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2PrEuF6_gen_output45_spg_225_225_struct_000071_spg225_relaxed.cif,-3.6828003,K2PrEuF6_gen_output45_spg_225_225_struct_000071_spg225,4.8,3.919183588453085
CrystalFormer-alex20,formula_K2RbNaHgBr5_gen_output4_spg_8_8_struct_000088_spg8_relaxed.cif,0.998173,-3.0022864925947705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbNaHgBr5_gen_output4_spg_8_8_struct_000088_spg8_relaxed.cif,-1.5287808,K2RbNaHgBr5_gen_output4_spg_8_8_struct_000088_spg8,3.0,1.3416407864998738
CrystalFormer-alex20,formula_K(TlSn)3_gen_output0_spg_176_176_struct_000163_spg176_relaxed.cif,0.0011429638,-0.976335692589591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(TlSn)3_gen_output0_spg_176_176_struct_000163_spg176_relaxed.cif,-0.063256875,K(TlSn)3_gen_output0_spg_176_176_struct_000163_spg176,5.571428571428571,2.664965443739661
CrystalFormer-alex20,formula_K5Tb(TlIn)2_gen_output0_spg_127_127_struct_000092_spg127_relaxed.cif,-0.0020502135,-0.7085354792605654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5Tb(TlIn)2_gen_output0_spg_127_127_struct_000092_spg127_relaxed.cif,0.09426865,K5Tb(TlIn)2_gen_output0_spg_127_127_struct_000092_spg127,3.2,2.3151673805580453
CrystalFormer-alex20,formula_KAc(BO4)2_gen_output0_spg_147_147_struct_000098_spg147_relaxed.cif,0.99976015,-1.3575512964544425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAc(BO4)2_gen_output0_spg_147_147_struct_000098_spg147_relaxed.cif,-2.1245036,KAc(BO4)2_gen_output0_spg_147_147_struct_000098_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_K(AsPd)3_gen_output0_spg_223_223_struct_000042_spg223_relaxed.cif,-0.0012983195,-2.1757201456368342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(AsPd)3_gen_output0_spg_223_223_struct_000042_spg223_relaxed.cif,-0.4941884,K(AsPd)3_gen_output0_spg_223_223_struct_000042_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_K3LiPb3_gen_output0_spg_176_176_struct_000167_spg176_relaxed.cif,0.00044784695,-8.025858912765965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3LiPb3_gen_output0_spg_176_176_struct_000167_spg176_relaxed.cif,-0.1284214,K3LiPb3_gen_output0_spg_176_176_struct_000167_spg176,6.428571428571429,1.049781318335648
CrystalFormer-alex20,formula_K2BiF6_gen_output2_spg_189_189_struct_000092_spg189_relaxed.cif,1.0013605,-6.28638741171322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2BiF6_gen_output2_spg_189_189_struct_000092_spg189_relaxed.cif,-2.7834756,K2BiF6_gen_output2_spg_189_189_struct_000092_spg189,4.666666666666667,3.2998316455372216
CrystalFormer-alex20,formula_K2Tb_gen_output7_spg_139_139_struct_000075_spg139_relaxed.cif,-0.0011505261,-1.6420621234480258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Tb_gen_output7_spg_139_139_struct_000075_spg139_relaxed.cif,0.26934704,K2Tb_gen_output7_spg_139_139_struct_000075_spg139,4.0,0.0
CrystalFormer-alex20,formula_K4Te3_gen_output0_spg_43_43_struct_000055_spg43_relaxed.cif,0.22524452,-2.0436387093696835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Te3_gen_output0_spg_43_43_struct_000055_spg43_relaxed.cif,-1.083191,K4Te3_gen_output0_spg_43_43_struct_000055_spg43,5.428571428571429,1.178030178747903
CrystalFormer-alex20,formula_K3Zn3Se4_gen_output0_spg_186_186_struct_000031_spg186_relaxed.cif,0.9977144,-0.0177078801429342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Zn3Se4_gen_output0_spg_186_186_struct_000031_spg186_relaxed.cif,-0.9982605,K3Zn3Se4_gen_output0_spg_186_186_struct_000031_spg186,3.9,1.374772708486752
CrystalFormer-alex20,formula_K2(SrRh)3_gen_output1_spg_63_63_struct_000073_spg63_relaxed.cif,-0.0011933893,-0.2502699846170118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2(SrRh)3_gen_output1_spg_63_63_struct_000073_spg63_relaxed.cif,0.025660232,K2(SrRh)3_gen_output1_spg_63_63_struct_000073_spg63,3.5,2.5495097567963922
CrystalFormer-alex20,formula_KCa3Tb4_gen_output1_spg_25_25_struct_000059_spg25_relaxed.cif,-0.0015627444,-2.9308226253815057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCa3Tb4_gen_output1_spg_25_25_struct_000059_spg25_relaxed.cif,0.20276767,KCa3Tb4_gen_output1_spg_25_25_struct_000059_spg25,7.0,2.449489742783178
CrystalFormer-alex20,formula_KBiPbSe_gen_output3_spg_156_156_struct_000094_spg156_relaxed.cif,-0.00020007044,-1.9463386084379388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBiPbSe_gen_output3_spg_156_156_struct_000094_spg156_relaxed.cif,-0.59942865,KBiPbSe_gen_output3_spg_156_156_struct_000094_spg156,4.75,4.264680527307995
CrystalFormer-alex20,formula_K3Br(ClF)2_gen_output2_spg_44_44_struct_000084_spg44_relaxed.cif,1.000027,-1.849078743669979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Br(ClF)2_gen_output2_spg_44_44_struct_000084_spg44_relaxed.cif,-2.0645816,K3Br(ClF)2_gen_output2_spg_44_44_struct_000084_spg44,2.75,1.1989578808281798
CrystalFormer-alex20,formula_IrAuS2_gen_output0_spg_19_19_struct_000148_spg19_relaxed.cif,1.0006489,-1.3055948948984045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrAuS2_gen_output0_spg_19_19_struct_000148_spg19_relaxed.cif,-0.5289455,IrAuS2_gen_output0_spg_19_19_struct_000148_spg19,3.5,0.5
CrystalFormer-alex20,formula_K4Rb3Na_gen_output0_spg_9_9_struct_000067_spg9_relaxed.cif,-0.0012754202,-7.902888953191184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Rb3Na_gen_output0_spg_9_9_struct_000067_spg9_relaxed.cif,0.017835513,K4Rb3Na_gen_output0_spg_9_9_struct_000067_spg9,4.5,1.9364916731037085
CrystalFormer-alex20,formula_K3(SnPd)4_gen_output0_spg_217_217_struct_000009_spg217_relaxed.cif,0.00218492,-1.228465175566858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3(SnPd)4_gen_output0_spg_217_217_struct_000009_spg217_relaxed.cif,-0.40929204,K3(SnPd)4_gen_output0_spg_217_217_struct_000009_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_K2BiO4_gen_output0_spg_122_122_struct_000191_spg122_relaxed.cif,0.00029278547,-22.17708844693987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2BiO4_gen_output0_spg_122_122_struct_000191_spg122_relaxed.cif,-1.0977128,K2BiO4_gen_output0_spg_122_122_struct_000191_spg122,3.4285714285714284,2.8713930346059686
CrystalFormer-alex20,formula_K2SrPb6_gen_output3_spg_191_191_struct_000067_spg191_relaxed.cif,-0.00064073503,-0.3069578928680097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2SrPb6_gen_output3_spg_191_191_struct_000067_spg191_relaxed.cif,-0.19534758,K2SrPb6_gen_output3_spg_191_191_struct_000067_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_K2Na2Pt_gen_output0_spg_72_72_struct_000087_spg72_relaxed.cif,-0.0020979121,-1.8524431859541162e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Na2Pt_gen_output0_spg_72_72_struct_000087_spg72_relaxed.cif,-0.14951597,K2Na2Pt_gen_output0_spg_72_72_struct_000087_spg72,3.6,1.4966629547095764
CrystalFormer-alex20,formula_K2LiCeBr6_gen_output0_spg_146_146_struct_000160_spg146_relaxed.cif,0.999418,-0.0111263549897227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiCeBr6_gen_output0_spg_146_146_struct_000160_spg146_relaxed.cif,-2.0281644,K2LiCeBr6_gen_output0_spg_146_146_struct_000160_spg146,3.3,1.7916472867168918
CrystalFormer-alex20,formula_K5RbSnIr_gen_output0_spg_3_3_struct_000041_spg3_relaxed.cif,0.00018136948,-0.8992751228942549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5RbSnIr_gen_output0_spg_3_3_struct_000041_spg3_relaxed.cif,0.44152978,K5RbSnIr_gen_output0_spg_3_3_struct_000041_spg3,11.5,0.5
CrystalFormer-alex20,formula_K2LiPb_gen_output4_spg_38_38_struct_000090_spg38_relaxed.cif,0.00027111918,-0.8071757987335367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiPb_gen_output4_spg_38_38_struct_000090_spg38_relaxed.cif,-0.21960816,K2LiPb_gen_output4_spg_38_38_struct_000090_spg38,2.25,0.4330127018922193
CrystalFormer-alex20,formula_K2TcSe4_gen_output0_spg_121_121_struct_000192_spg121_relaxed.cif,0.999696,-0.7232750528690747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TcSe4_gen_output0_spg_121_121_struct_000192_spg121_relaxed.cif,-1.0230528,K2TcSe4_gen_output0_spg_121_121_struct_000192_spg121,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_K2VB_gen_output0_spg_113_113_struct_000078_spg113_relaxed.cif,-0.00080375373,-12.405145293289566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VB_gen_output0_spg_113_113_struct_000078_spg113_relaxed.cif,1.7356575,K2VB_gen_output0_spg_113_113_struct_000078_spg113,2.0,0.0
CrystalFormer-alex20,formula_KBe2CrCl8_gen_output2_spg_148_148_struct_000016_spg148_relaxed.cif,1.0005018,-1.2796874142497224e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBe2CrCl8_gen_output2_spg_148_148_struct_000016_spg148_relaxed.cif,-1.7775897,KBe2CrCl8_gen_output2_spg_148_148_struct_000016_spg148,2.3333333333333335,1.9720265943665385
CrystalFormer-alex20,formula_KBiSe4_gen_output0_spg_7_7_struct_000068_spg7_relaxed.cif,0.99952054,-0.0697551531859158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBiSe4_gen_output0_spg_7_7_struct_000068_spg7_relaxed.cif,-0.44548595,KBiSe4_gen_output0_spg_7_7_struct_000068_spg7,2.1666666666666665,1.4624940645653537
CrystalFormer-alex20,formula_K2LiMg4Al_gen_output0_spg_43_43_struct_000057_spg43_relaxed.cif,0.0014479682,-1.714275282665902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiMg4Al_gen_output0_spg_43_43_struct_000057_spg43_relaxed.cif,0.05641517,K2LiMg4Al_gen_output0_spg_43_43_struct_000057_spg43,4.25,1.5612494995995996
CrystalFormer-alex20,formula_KCa2VF8_gen_output0_spg_10_10_struct_000177_spg10_relaxed.cif,1.001197,-1.7887235313823098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCa2VF8_gen_output0_spg_10_10_struct_000177_spg10_relaxed.cif,-3.695072,KCa2VF8_gen_output0_spg_10_10_struct_000177_spg10,3.0,2.23606797749979
CrystalFormer-alex20,formula_KBaNaFeBiOF8_gen_output6_spg_1_1_struct_000058_spg1_relaxed.cif,1.0007962,-0.9249119588132948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBaNaFeBiOF8_gen_output6_spg_1_1_struct_000058_spg1_relaxed.cif,-2.9847374,KBaNaFeBiOF8_gen_output6_spg_1_1_struct_000058_spg1,2.2142857142857144,1.6978377605721016
CrystalFormer-alex20,formula_K3Ba3Na_gen_output0_spg_176_176_struct_000151_spg176_relaxed.cif,-0.003406927,-1.0963729066226885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Ba3Na_gen_output0_spg_176_176_struct_000151_spg176_relaxed.cif,-0.11761367,K3Ba3Na_gen_output0_spg_176_176_struct_000151_spg176,11.142857142857142,0.3499271061118826
CrystalFormer-alex20,formula_K3BiAs2_gen_output1_spg_72_72_struct_000055_spg72_relaxed.cif,0.9961039,-0.6288174055657972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3BiAs2_gen_output1_spg_72_72_struct_000055_spg72_relaxed.cif,-0.40992084,K3BiAs2_gen_output1_spg_72_72_struct_000055_spg72,3.0,1.5275252316519468
CrystalFormer-alex20,formula_K2VMoO2_gen_output0_spg_5_5_struct_000059_spg5_relaxed.cif,0.9966239,-2.257186087670485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VMoO2_gen_output0_spg_5_5_struct_000059_spg5_relaxed.cif,-1.1628075,K2VMoO2_gen_output0_spg_5_5_struct_000059_spg5,2.0,0.816496580927726
CrystalFormer-alex20,formula_K4Rb2Br_gen_output4_spg_139_139_struct_000066_spg139_relaxed.cif,0.49957663,-1.0547614559178304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Rb2Br_gen_output4_spg_139_139_struct_000066_spg139_relaxed.cif,-0.7133745,K4Rb2Br_gen_output4_spg_139_139_struct_000066_spg139,4.285714285714286,3.3685217493004562
CrystalFormer-alex20,formula_K2VF4_gen_output3_spg_227_227_struct_000069_spg227_relaxed.cif,0.9748982,-2.365953134838956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VF4_gen_output3_spg_227_227_struct_000069_spg227_relaxed.cif,-3.013891,K2VF4_gen_output3_spg_227_227_struct_000069_spg227,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_K2BiTeSe4_gen_output4_spg_1_1_struct_000061_spg1_relaxed.cif,0.99828136,-0.1807029772332746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2BiTeSe4_gen_output4_spg_1_1_struct_000061_spg1_relaxed.cif,-0.65367013,K2BiTeSe4_gen_output4_spg_1_1_struct_000061_spg1,2.5,1.0
CrystalFormer-alex20,formula_K10Rb4Na_gen_output7_spg_2_2_struct_000076_spg2_relaxed.cif,-0.0021922216,-0.0998495557607616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K10Rb4Na_gen_output7_spg_2_2_struct_000076_spg2_relaxed.cif,0.004731223,K10Rb4Na_gen_output7_spg_2_2_struct_000076_spg2,4.0,0.6324555320336759
CrystalFormer-alex20,formula_K2RbAsI6_gen_output6_spg_1_1_struct_000034_spg1_relaxed.cif,0.9982239,-0.1767286055129667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbAsI6_gen_output6_spg_1_1_struct_000034_spg1_relaxed.cif,-1.120837,K2RbAsI6_gen_output6_spg_1_1_struct_000034_spg1,2.0,0.8944271909999159
CrystalFormer-alex20,formula_K5LiBi3_gen_output0_spg_193_193_struct_000198_spg193_relaxed.cif,0.9971405,-1.0691535094573343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5LiBi3_gen_output0_spg_193_193_struct_000198_spg193_relaxed.cif,-0.39105624,K5LiBi3_gen_output0_spg_193_193_struct_000198_spg193,6.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_K2CuGeS4_gen_output0_spg_121_121_struct_000235_spg121_relaxed.cif,0.99922013,-1.140245243062553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CuGeS4_gen_output0_spg_121_121_struct_000235_spg121_relaxed.cif,-1.0757881,K2CuGeS4_gen_output0_spg_121_121_struct_000235_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_K3VF6_gen_output8_spg_139_139_struct_000081_spg139_relaxed.cif,0.005641237,-3.688430030038103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3VF6_gen_output8_spg_139_139_struct_000081_spg139_relaxed.cif,-3.1808221,K3VF6_gen_output8_spg_139_139_struct_000081_spg139,2.2,1.7204650534085253
CrystalFormer-alex20,formula_K(NaHg)2_gen_output2_spg_127_127_struct_000046_spg127_relaxed.cif,-0.004187759,-0.3846990282327193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(NaHg)2_gen_output2_spg_127_127_struct_000046_spg127_relaxed.cif,-0.25759894,K(NaHg)2_gen_output2_spg_127_127_struct_000046_spg127,8.0,3.03315017762062
CrystalFormer-alex20,formula_K3Rb4LiF12_gen_output0_spg_229_229_struct_000047_spg229_relaxed.cif,1.0002576,-2.771543672661439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Rb4LiF12_gen_output0_spg_229_229_struct_000047_spg229_relaxed.cif,-2.4822357,K3Rb4LiF12_gen_output0_spg_229_229_struct_000047_spg229,4.2,4.106093033529563
CrystalFormer-alex20,formula_K2LiZn3Sb4_gen_output0_spg_115_115_struct_000234_spg115_relaxed.cif,0.99927783,-0.0212756352640873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiZn3Sb4_gen_output0_spg_115_115_struct_000234_spg115_relaxed.cif,-0.37240785,K2LiZn3Sb4_gen_output0_spg_115_115_struct_000234_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_KAlTe2Au_gen_output0_spg_67_67_struct_000000_spg67_relaxed.cif,0.9998902,-1.4265819252334555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAlTe2Au_gen_output0_spg_67_67_struct_000000_spg67_relaxed.cif,-0.79304063,KAlTe2Au_gen_output0_spg_67_67_struct_000000_spg67,3.6,0.48989794855663565
CrystalFormer-alex20,formula_K2RbScF6_gen_output52_spg_225_225_struct_000025_spg225_relaxed.cif,1.0011799,-3.0922955220913564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbScF6_gen_output52_spg_225_225_struct_000025_spg225_relaxed.cif,-3.5085793,K2RbScF6_gen_output52_spg_225_225_struct_000025_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_K2Na2VF7_gen_output1_spg_8_8_struct_000095_spg8_relaxed.cif,1.0011365,-0.7865536378111554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Na2VF7_gen_output1_spg_8_8_struct_000095_spg8_relaxed.cif,-3.0079038,K2Na2VF7_gen_output1_spg_8_8_struct_000095_spg8,2.5,1.1902380714238083
CrystalFormer-alex20,formula_K2CaMoSe4_gen_output0_spg_121_121_struct_000114_spg121_relaxed.cif,0.99771464,-1.4653950032729577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CaMoSe4_gen_output0_spg_121_121_struct_000114_spg121_relaxed.cif,-1.3083522,K2CaMoSe4_gen_output0_spg_121_121_struct_000114_spg121,3.0,2.1213203435596424
CrystalFormer-alex20,formula_K5SeI2F_gen_output1_spg_36_36_struct_000056_spg36_relaxed.cif,0.9980775,-0.0150030816762481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5SeI2F_gen_output1_spg_36_36_struct_000056_spg36_relaxed.cif,-1.772063,K5SeI2F_gen_output1_spg_36_36_struct_000056_spg36,3.111111111111111,2.0245407953653998
CrystalFormer-alex20,formula_KAlAu_gen_output0_spg_57_57_struct_000030_spg57_relaxed.cif,-0.00019479543,-5.1777136359569865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAlAu_gen_output0_spg_57_57_struct_000030_spg57_relaxed.cif,-0.3730585,KAlAu_gen_output0_spg_57_57_struct_000030_spg57,6.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_K2Y7TeI_gen_output0_spg_44_44_struct_000053_spg44_relaxed.cif,-0.00149104,-0.5806331943623005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Y7TeI_gen_output0_spg_44_44_struct_000053_spg44_relaxed.cif,-0.3593306,K2Y7TeI_gen_output0_spg_44_44_struct_000053_spg44,3.6363636363636362,1.9666643320712667
CrystalFormer-alex20,formula_K3Rb(FeBr3)4_gen_output0_spg_155_155_struct_000135_spg155_relaxed.cif,0.9961852,-0.3778461052360205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Rb(FeBr3)4_gen_output0_spg_155_155_struct_000135_spg155_relaxed.cif,-1.3396267,K3Rb(FeBr3)4_gen_output0_spg_155_155_struct_000135_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_K5Te4Mo_gen_output0_spg_79_79_struct_000004_spg79_relaxed.cif,0.9969934,-0.0059868362192579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5Te4Mo_gen_output0_spg_79_79_struct_000004_spg79_relaxed.cif,-0.78719413,K5Te4Mo_gen_output0_spg_79_79_struct_000004_spg79,2.9,1.9209372712298545
CrystalFormer-alex20,formula_K3TbTl2_gen_output1_spg_65_65_struct_000067_spg65_relaxed.cif,9.124726e-05,-1.8505860176488085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3TbTl2_gen_output1_spg_65_65_struct_000067_spg65_relaxed.cif,-0.04938546,K3TbTl2_gen_output1_spg_65_65_struct_000067_spg65,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_K12TlHg6_gen_output0_spg_204_204_struct_000045_spg204_relaxed.cif,-0.0048031323,-4.8597472524531e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K12TlHg6_gen_output0_spg_204_204_struct_000045_spg204_relaxed.cif,-0.22907579,K12TlHg6_gen_output0_spg_204_204_struct_000045_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_K4RbH2_gen_output0_spg_44_44_struct_000096_spg44_relaxed.cif,-0.00087241456,-0.4758091790938034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4RbH2_gen_output0_spg_44_44_struct_000096_spg44_relaxed.cif,-0.1670562,K4RbH2_gen_output0_spg_44_44_struct_000096_spg44,2.5714285714285716,0.9035079029052513
CrystalFormer-alex20,formula_K2LiMgI5_gen_output2_spg_36_36_struct_000011_spg36_relaxed.cif,0.9982295,-6.839233153819755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiMgI5_gen_output2_spg_36_36_struct_000011_spg36_relaxed.cif,-1.4133452,K2LiMgI5_gen_output2_spg_36_36_struct_000011_spg36,3.6666666666666665,2.10818510677892
CrystalFormer-alex20,formula_K7I12_gen_output1_spg_204_204_struct_000069_spg204_relaxed.cif,0.9977113,-1.2141295777659795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K7I12_gen_output1_spg_204_204_struct_000069_spg204_relaxed.cif,-1.0823485,K7I12_gen_output1_spg_204_204_struct_000069_spg204,4.421052631578948,0.8153649149910354
CrystalFormer-alex20,formula_KBHF3_gen_output0_spg_152_152_struct_000061_spg152_relaxed.cif,1.0001355,-19.350273863247526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBHF3_gen_output0_spg_152_152_struct_000061_spg152_relaxed.cif,-2.159456,KBHF3_gen_output0_spg_152_152_struct_000061_spg152,1.1666666666666667,0.3726779962499649
CrystalFormer-alex20,formula_K6NaSe8_gen_output0_spg_147_147_struct_000104_spg147_relaxed.cif,-0.0013247728,-1.325246478632092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6NaSe8_gen_output0_spg_147_147_struct_000104_spg147_relaxed.cif,-0.89831805,K6NaSe8_gen_output0_spg_147_147_struct_000104_spg147,2.933333333333333,0.9285592184789412
CrystalFormer-alex20,formula_K(UTe3)4_gen_output0_spg_204_204_struct_000095_spg204_relaxed.cif,0.0015490279,-0.0191611330251145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(UTe3)4_gen_output0_spg_204_204_struct_000095_spg204_relaxed.cif,-0.7445619,K(UTe3)4_gen_output0_spg_204_204_struct_000095_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_K(Na3In)2_gen_output0_spg_6_6_struct_000085_spg6_relaxed.cif,-0.002937872,-0.2591469527205611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(Na3In)2_gen_output0_spg_6_6_struct_000085_spg6_relaxed.cif,-0.028596908,K(Na3In)2_gen_output0_spg_6_6_struct_000085_spg6,5.666666666666667,2.160246899469287
CrystalFormer-alex20,formula_K3Rb3Na_gen_output0_spg_176_176_struct_000138_spg176_relaxed.cif,0.000315547,-0.0236244283971984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Rb3Na_gen_output0_spg_176_176_struct_000138_spg176_relaxed.cif,0.006878838,K3Rb3Na_gen_output0_spg_176_176_struct_000138_spg176,5.142857142857143,0.9897433186107871
CrystalFormer-alex20,formula_K2CuNi5O4_gen_output1_spg_65_65_struct_000046_spg65_relaxed.cif,0.0008671209,-3.3043823870529923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CuNi5O4_gen_output1_spg_65_65_struct_000046_spg65_relaxed.cif,-0.63360715,K2CuNi5O4_gen_output1_spg_65_65_struct_000046_spg65,3.6666666666666665,2.0548046676563256
CrystalFormer-alex20,formula_K3Hg12Te5_gen_output5_spg_189_189_struct_000096_spg189_relaxed.cif,0.0025892854,-1.0594924671174215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Hg12Te5_gen_output5_spg_189_189_struct_000096_spg189_relaxed.cif,-0.41776878,K3Hg12Te5_gen_output5_spg_189_189_struct_000096_spg189,3.8,1.5684387141358123
CrystalFormer-alex20,formula_K2Te3I_gen_output0_spg_3_3_struct_000025_spg3_relaxed.cif,0.9978787,-0.2090093561482348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Te3I_gen_output0_spg_3_3_struct_000025_spg3_relaxed.cif,-0.90192795,K2Te3I_gen_output0_spg_3_3_struct_000025_spg3,3.6666666666666665,2.0548046676563256
CrystalFormer-alex20,formula_K4CrS4_gen_output0_spg_121_121_struct_000153_spg121_relaxed.cif,0.9954934,-1.4482762753897591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4CrS4_gen_output0_spg_121_121_struct_000153_spg121_relaxed.cif,-1.2997855,K4CrS4_gen_output0_spg_121_121_struct_000153_spg121,2.2222222222222223,1.314684396244359
CrystalFormer-alex20,formula_K2CrSnO10_gen_output1_spg_5_5_struct_000074_spg5_relaxed.cif,0.99802876,-0.4848192046343028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CrSnO10_gen_output1_spg_5_5_struct_000074_spg5_relaxed.cif,-1.3160967,K2CrSnO10_gen_output1_spg_5_5_struct_000074_spg5,2.0,1.647508942095828
CrystalFormer-alex20,formula_KBe2As2O7_gen_output0_spg_155_155_struct_000169_spg155_relaxed.cif,0.9996215,-2.9731328125067145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBe2As2O7_gen_output0_spg_155_155_struct_000169_spg155_relaxed.cif,-2.271641,KBe2As2O7_gen_output0_spg_155_155_struct_000169_spg155,2.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_K(CrTe)2_gen_output0_spg_139_139_struct_000190_spg139_relaxed.cif,0.0012040064,-1.8234006947550202e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(CrTe)2_gen_output0_spg_139_139_struct_000190_spg139_relaxed.cif,-0.3950264,K(CrTe)2_gen_output0_spg_139_139_struct_000190_spg139,4.8,1.6
CrystalFormer-alex20,formula_KCd2F6_gen_output0_spg_162_162_struct_000015_spg162_relaxed.cif,0.9977287,-7.95411589272185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCd2F6_gen_output0_spg_162_162_struct_000015_spg162_relaxed.cif,-2.4900239,KCd2F6_gen_output0_spg_162_162_struct_000015_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_K3Tb(PrSe3)2_gen_output5_spg_12_12_struct_000005_spg12_relaxed.cif,0.9998274,-1.181097676749248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Tb(PrSe3)2_gen_output5_spg_12_12_struct_000005_spg12_relaxed.cif,-1.9215114,K3Tb(PrSe3)2_gen_output5_spg_12_12_struct_000005_spg12,4.5,1.5
CrystalFormer-alex20,formula_K7Co2SeI2_gen_output2_spg_44_44_struct_000057_spg44_relaxed.cif,0.08527981,-0.0916963404197005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K7Co2SeI2_gen_output2_spg_44_44_struct_000057_spg44_relaxed.cif,-0.48833,K7Co2SeI2_gen_output2_spg_44_44_struct_000057_spg44,4.166666666666667,1.7716909687891083
CrystalFormer-alex20,formula_K2LiI4_gen_output0_spg_227_227_struct_000013_spg227_relaxed.cif,0.9974525,2.231947936616902e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiI4_gen_output0_spg_227_227_struct_000013_spg227_relaxed.cif,-1.2892519,K2LiI4_gen_output0_spg_227_227_struct_000013_spg227,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_K4Fe3IrO5_gen_output0_spg_174_174_struct_000019_spg174_relaxed.cif,0.9958688,-10.311039043708242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Fe3IrO5_gen_output0_spg_174_174_struct_000019_spg174_relaxed.cif,-0.015371412,K4Fe3IrO5_gen_output0_spg_174_174_struct_000019_spg174,1.9230769230769231,0.4741856925360751
CrystalFormer-alex20,formula_K2Pt_gen_output0_spg_205_205_struct_000027_spg205_relaxed.cif,-0.0016739853,9.57804354372157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Pt_gen_output0_spg_205_205_struct_000027_spg205_relaxed.cif,0.052135393,K2Pt_gen_output0_spg_205_205_struct_000027_spg205,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_KCdIn2Ir_gen_output8_spg_123_123_struct_000070_spg123_relaxed.cif,-0.0020849332,-0.5485723296663277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCdIn2Ir_gen_output8_spg_123_123_struct_000070_spg123_relaxed.cif,-0.17140205,KCdIn2Ir_gen_output8_spg_123_123_struct_000070_spg123,4.8,3.919183588453085
CrystalFormer-alex20,formula_K6Rb12Bi_gen_output0_spg_204_204_struct_000082_spg204_relaxed.cif,-0.0037926286,-2.480207391504287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6Rb12Bi_gen_output0_spg_204_204_struct_000082_spg204_relaxed.cif,-0.02320464,K6Rb12Bi_gen_output0_spg_204_204_struct_000082_spg204,7.2631578947368425,2.9707717456147544
CrystalFormer-alex20,formula_K2PtRhO4_gen_output0_spg_70_70_struct_000031_spg70_relaxed.cif,0.9975616,-1.831189058516252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2PtRhO4_gen_output0_spg_70_70_struct_000031_spg70_relaxed.cif,-1.3198463,K2PtRhO4_gen_output0_spg_70_70_struct_000031_spg70,2.5,0.8660254037844386
CrystalFormer-alex20,formula_K4Sb_gen_output0_spg_40_40_struct_000011_spg40_relaxed.cif,0.64634037,-0.5461098334274918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Sb_gen_output0_spg_40_40_struct_000011_spg40_relaxed.cif,-0.38996273,K4Sb_gen_output0_spg_40_40_struct_000011_spg40,2.6,1.7435595774162695
CrystalFormer-alex20,formula_K5Tl2_gen_output3_spg_65_65_struct_000076_spg65_relaxed.cif,-0.0032187402,-0.9089006919957292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5Tl2_gen_output3_spg_65_65_struct_000076_spg65_relaxed.cif,-0.030955493,K5Tl2_gen_output3_spg_65_65_struct_000076_spg65,5.142857142857143,1.8070158058105026
CrystalFormer-alex20,formula_K2Hg2I5_gen_output1_spg_59_59_struct_000056_spg59_relaxed.cif,0.99691236,-0.3193144456977116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Hg2I5_gen_output1_spg_59_59_struct_000056_spg59_relaxed.cif,-0.89739895,K2Hg2I5_gen_output1_spg_59_59_struct_000056_spg59,2.0,1.1547005383792515
CrystalFormer-alex20,formula_K3TbI6_gen_output0_spg_146_146_struct_000143_spg146_relaxed.cif,0.99756336,-0.0361907297996436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3TbI6_gen_output0_spg_146_146_struct_000143_spg146_relaxed.cif,-1.6634352,K3TbI6_gen_output0_spg_146_146_struct_000143_spg146,3.0,2.449489742783178
CrystalFormer-alex20,formula_K2VF2_gen_output0_spg_64_64_struct_000086_spg64_relaxed.cif,0.9971516,-2.403119087011853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VF2_gen_output0_spg_64_64_struct_000086_spg64_relaxed.cif,-1.9963852,K2VF2_gen_output0_spg_64_64_struct_000086_spg64,1.6,0.48989794855663565
CrystalFormer-alex20,formula_KCaTb2S5_gen_output1_spg_36_36_struct_000043_spg36_relaxed.cif,1.0003442,-1.6090740970994442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCaTb2S5_gen_output1_spg_36_36_struct_000043_spg36_relaxed.cif,-2.1743078,KCaTb2S5_gen_output1_spg_36_36_struct_000043_spg36,4.222222222222222,1.6178021976178933
CrystalFormer-alex20,formula_K4PtSe4_gen_output0_spg_128_128_struct_000037_spg128_relaxed.cif,0.9976374,-0.6607700250825287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4PtSe4_gen_output0_spg_128_128_struct_000037_spg128_relaxed.cif,-1.0060577,K4PtSe4_gen_output0_spg_128_128_struct_000037_spg128,3.7777777777777777,4.491418429201719
CrystalFormer-alex20,formula_K4Eu3Au4_gen_output0_spg_217_217_struct_000021_spg217_relaxed.cif,-0.0027851537,-1.827078005856888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Eu3Au4_gen_output0_spg_217_217_struct_000021_spg217_relaxed.cif,-0.875152,K4Eu3Au4_gen_output0_spg_217_217_struct_000021_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_KBa3PtRh_gen_output6_spg_1_1_struct_000014_spg1_relaxed.cif,-0.0008718781,-0.1387899683905539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBa3PtRh_gen_output6_spg_1_1_struct_000014_spg1_relaxed.cif,0.017079547,KBa3PtRh_gen_output6_spg_1_1_struct_000014_spg1,3.3333333333333335,1.4907119849998598
CrystalFormer-alex20,formula_K7Rb3(NaHg)2_gen_output0_spg_3_3_struct_000059_spg3_relaxed.cif,-0.0025714189,-0.7725055718300569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K7Rb3(NaHg)2_gen_output0_spg_3_3_struct_000059_spg3_relaxed.cif,-0.118903235,K7Rb3(NaHg)2_gen_output0_spg_3_3_struct_000059_spg3,4.0,1.8126539343499315
CrystalFormer-alex20,formula_K2CrO6_gen_output0_spg_46_46_struct_000020_spg46_relaxed.cif,0.99677515,-4.108370523704405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CrO6_gen_output0_spg_46_46_struct_000020_spg46_relaxed.cif,-1.272099,K2CrO6_gen_output0_spg_46_46_struct_000020_spg46,1.5555555555555556,0.9558139185602919
CrystalFormer-alex20,formula_K2I3_gen_output0_spg_6_6_struct_000064_spg6_relaxed.cif,0.9985981,-0.2866154946125052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2I3_gen_output0_spg_6_6_struct_000064_spg6_relaxed.cif,-1.3005627,K2I3_gen_output0_spg_6_6_struct_000064_spg6,2.4,0.4898979485566356
CrystalFormer-alex20,formula_K2SmInI6_gen_output0_spg_146_146_struct_000119_spg146_relaxed.cif,0.99880946,-0.0220853751657536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2SmInI6_gen_output0_spg_146_146_struct_000119_spg146_relaxed.cif,-1.5319486,K2SmInI6_gen_output0_spg_146_146_struct_000119_spg146,3.3,2.2383029285599387
CrystalFormer-alex20,formula_K4VF4_gen_output0_spg_114_114_struct_000007_spg114_relaxed.cif,0.027068231,-0.9199213368271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4VF4_gen_output0_spg_114_114_struct_000007_spg114_relaxed.cif,-2.3174407,K4VF4_gen_output0_spg_114_114_struct_000007_spg114,1.7777777777777777,0.9162456945817024
CrystalFormer-alex20,formula_K2LiH4Pd_gen_output0_spg_70_70_struct_000049_spg70_relaxed.cif,0.9958353,-5.4987861242619465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiH4Pd_gen_output0_spg_70_70_struct_000049_spg70_relaxed.cif,-0.32358408,K2LiH4Pd_gen_output0_spg_70_70_struct_000049_spg70,2.0,1.224744871391589
CrystalFormer-alex20,formula_K4V3S4_gen_output0_spg_217_217_struct_000026_spg217_relaxed.cif,-0.0037153512,-4.968678376797733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4V3S4_gen_output0_spg_217_217_struct_000026_spg217_relaxed.cif,-0.51443064,K4V3S4_gen_output0_spg_217_217_struct_000026_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_K2RbPtF6_gen_output0_spg_59_59_struct_000011_spg59_relaxed.cif,0.9999312,-1.4833724520922078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbPtF6_gen_output0_spg_59_59_struct_000011_spg59_relaxed.cif,-2.522037,K2RbPtF6_gen_output0_spg_59_59_struct_000011_spg59,2.6,2.0099751242241783
CrystalFormer-alex20,formula_K3Ba2Eu_gen_output0_spg_157_157_struct_000000_spg157_relaxed.cif,0.0005592853,-0.095122358412507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Ba2Eu_gen_output0_spg_157_157_struct_000000_spg157_relaxed.cif,-0.02575779,K3Ba2Eu_gen_output0_spg_157_157_struct_000000_spg157,7.0,1.0
CrystalFormer-alex20,formula_K2(Cd3In2)3_gen_output0_spg_191_191_struct_000150_spg191_relaxed.cif,-0.003284134,-0.398084528348109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2(Cd3In2)3_gen_output0_spg_191_191_struct_000150_spg191_relaxed.cif,-0.08957587,K2(Cd3In2)3_gen_output0_spg_191_191_struct_000150_spg191,7.0588235294117645,0.9982683969692436
CrystalFormer-alex20,formula_K2O2_gen_output0_spg_61_61_struct_000004_spg61_relaxed.cif,1.0004507,-1.7791963959280793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2O2_gen_output0_spg_61_61_struct_000004_spg61_relaxed.cif,-1.3034443,K2O2_gen_output0_spg_61_61_struct_000004_spg61,3.5,2.5
CrystalFormer-alex20,formula_K2Rb2PdCl7_gen_output0_spg_3_3_struct_000057_spg3_relaxed.cif,1.0010452,-1.0799565613609106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb2PdCl7_gen_output0_spg_3_3_struct_000057_spg3_relaxed.cif,-1.7829393,K2Rb2PdCl7_gen_output0_spg_3_3_struct_000057_spg3,2.8333333333333335,1.6244657241348273
CrystalFormer-alex20,formula_KCaCoF6_gen_output0_spg_102_102_struct_000057_spg102_relaxed.cif,0.9977808,-0.8554272843653562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCaCoF6_gen_output0_spg_102_102_struct_000057_spg102_relaxed.cif,-3.02032,KCaCoF6_gen_output0_spg_102_102_struct_000057_spg102,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_K3MoCl8_gen_output0_spg_21_21_struct_000007_spg21_relaxed.cif,1.0009859,-0.6985586760993715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3MoCl8_gen_output0_spg_21_21_struct_000007_spg21_relaxed.cif,-1.8386804,K3MoCl8_gen_output0_spg_21_21_struct_000007_spg21,2.0,1.4142135623730951
CrystalFormer-alex20,formula_K2HgAuI6_gen_output1_spg_9_9_struct_000037_spg9_relaxed.cif,0.9977088,-0.0636353419925547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2HgAuI6_gen_output1_spg_9_9_struct_000037_spg9_relaxed.cif,-0.5457941,K2HgAuI6_gen_output1_spg_9_9_struct_000037_spg9,1.9,0.9433981132056604
CrystalFormer-alex20,formula_K2VF6_gen_output0_spg_136_136_struct_000074_spg136_relaxed.cif,0.002789721,-0.0266025718061713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VF6_gen_output0_spg_136_136_struct_000074_spg136_relaxed.cif,-3.1409762,K2VF6_gen_output0_spg_136_136_struct_000074_spg136,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_IrRh5_gen_output0_spg_47_47_struct_000033_spg47_relaxed.cif,-0.0022897646,-5.697584251746072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrRh5_gen_output0_spg_47_47_struct_000033_spg47_relaxed.cif,-0.012066051,IrRh5_gen_output0_spg_47_47_struct_000033_spg47,12.0,0.0
CrystalFormer-alex20,formula_IrPb2Au_gen_output0_spg_59_59_struct_000060_spg59_relaxed.cif,0.0005873218,-0.6676355640841363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrPb2Au_gen_output0_spg_59_59_struct_000060_spg59_relaxed.cif,0.06857067,IrPb2Au_gen_output0_spg_59_59_struct_000060_spg59,4.5,2.179449471770337
CrystalFormer-alex20,formula_K8Hg2Ir_gen_output2_spg_65_65_struct_000095_spg65_relaxed.cif,-0.0032849163,-0.9453963567774836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K8Hg2Ir_gen_output2_spg_65_65_struct_000095_spg65_relaxed.cif,0.12522313,K8Hg2Ir_gen_output2_spg_65_65_struct_000095_spg65,3.6363636363636362,1.2264306875665492
CrystalFormer-alex20,formula_K2TlWO4_gen_output0_spg_82_82_struct_000051_spg82_relaxed.cif,0.9995024,-1.611363330875384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TlWO4_gen_output0_spg_82_82_struct_000051_spg82_relaxed.cif,-1.9361612,K2TlWO4_gen_output0_spg_82_82_struct_000051_spg82,2.5,1.5
CrystalFormer-alex20,formula_K2CdHg_gen_output0_spg_57_57_struct_000040_spg57_relaxed.cif,-0.0025979094,-0.0565704031612402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CdHg_gen_output0_spg_57_57_struct_000040_spg57_relaxed.cif,-0.16797899,K2CdHg_gen_output0_spg_57_57_struct_000040_spg57,7.0,2.0
CrystalFormer-alex20,formula_K7Na2Hg3_gen_output3_spg_1_1_struct_000070_spg1_relaxed.cif,-0.0021363832,-0.0054106372888121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K7Na2Hg3_gen_output3_spg_1_1_struct_000070_spg1_relaxed.cif,-0.20905279,K7Na2Hg3_gen_output3_spg_1_1_struct_000070_spg1,2.0833333333333335,0.4930066485916347
CrystalFormer-alex20,formula_K2NaScCl6_gen_output3_spg_148_148_struct_000031_spg148_relaxed.cif,1.0002114,-2.15338098280733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaScCl6_gen_output3_spg_148_148_struct_000031_spg148_relaxed.cif,-2.3841732,K2NaScCl6_gen_output3_spg_148_148_struct_000031_spg148,3.0,2.449489742783178
CrystalFormer-alex20,formula_K3Te4Mo_gen_output1_spg_44_44_struct_000058_spg44_relaxed.cif,0.99850667,-0.544759744464693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Te4Mo_gen_output1_spg_44_44_struct_000058_spg44_relaxed.cif,-0.8784975,K3Te4Mo_gen_output1_spg_44_44_struct_000058_spg44,2.25,1.299038105676658
CrystalFormer-alex20,formula_K(BaCd)2_gen_output2_spg_127_127_struct_000069_spg127_relaxed.cif,0.9985018,-0.9667674025739804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(BaCd)2_gen_output2_spg_127_127_struct_000069_spg127_relaxed.cif,-0.2382969,K(BaCd)2_gen_output2_spg_127_127_struct_000069_spg127,6.8,0.9797958971132713
CrystalFormer-alex20,formula_K3I7_gen_output0_spg_229_229_struct_000099_spg229_relaxed.cif,0.9983648,-1.125745154332069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3I7_gen_output0_spg_229_229_struct_000099_spg229_relaxed.cif,-0.9070991,K3I7_gen_output0_spg_229_229_struct_000099_spg229,4.3,3.318132004607412
CrystalFormer-alex20,formula_K8Pb2Se_gen_output15_spg_12_12_struct_000074_spg12_relaxed.cif,0.0023351572,-7.195303495187556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K8Pb2Se_gen_output15_spg_12_12_struct_000074_spg12_relaxed.cif,-0.4497198,K8Pb2Se_gen_output15_spg_12_12_struct_000074_spg12,3.6363636363636362,1.7200807207658635
CrystalFormer-alex20,formula_K12Rb3Na_gen_output3_spg_123_123_struct_000026_spg123_relaxed.cif,-0.003559351,-5.8203080839186697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K12Rb3Na_gen_output3_spg_123_123_struct_000026_spg123_relaxed.cif,0.029622674,K12Rb3Na_gen_output3_spg_123_123_struct_000026_spg123,12.0,0.0
CrystalFormer-alex20,formula_K2NaBiCl6_gen_output1_spg_14_14_struct_000008_spg14_relaxed.cif,1.0017382,-1.678566340523535e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaBiCl6_gen_output1_spg_14_14_struct_000008_spg14_relaxed.cif,-1.9315842,K2NaBiCl6_gen_output1_spg_14_14_struct_000008_spg14,3.6,1.9595917942265426
CrystalFormer-alex20,formula_KAg4Pd_gen_output0_spg_51_51_struct_000040_spg51_relaxed.cif,-0.0006150305,-1.2546797293893345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAg4Pd_gen_output0_spg_51_51_struct_000040_spg51_relaxed.cif,-0.05662118,KAg4Pd_gen_output0_spg_51_51_struct_000040_spg51,6.166666666666667,2.733536577809454
CrystalFormer-alex20,formula_K2Li15In2_gen_output1_spg_166_166_struct_000051_spg166_relaxed.cif,-0.0016837604,-2.548710652353173e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Li15In2_gen_output1_spg_166_166_struct_000051_spg166_relaxed.cif,-0.058985442,K2Li15In2_gen_output1_spg_166_166_struct_000051_spg166,7.473684210526316,4.197347797342502
CrystalFormer-alex20,formula_K2TcSe2_gen_output0_spg_72_72_struct_000052_spg72_relaxed.cif,1.000281,6.340457530670556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TcSe2_gen_output0_spg_72_72_struct_000052_spg72_relaxed.cif,-0.8786038,K2TcSe2_gen_output0_spg_72_72_struct_000052_spg72,4.4,2.244994432064365
CrystalFormer-alex20,formula_K2NaMn2O7_gen_output3_spg_139_139_struct_000099_spg139_relaxed.cif,-0.00082719326,-27.13187584348694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaMn2O7_gen_output3_spg_139_139_struct_000099_spg139_relaxed.cif,-1.2778178,K2NaMn2O7_gen_output3_spg_139_139_struct_000099_spg139,2.3333333333333335,1.0274023338281628
CrystalFormer-alex20,formula_K4ScSe5_gen_output0_spg_79_79_struct_000003_spg79_relaxed.cif,0.99856603,-2.8480631131124805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4ScSe5_gen_output0_spg_79_79_struct_000003_spg79_relaxed.cif,-1.30378,K4ScSe5_gen_output0_spg_79_79_struct_000003_spg79,2.2,1.3266499161421599
CrystalFormer-alex20,formula_K3Li2NiCl9_gen_output1_spg_164_164_struct_000040_spg164_relaxed.cif,-0.00029562414,-1.2363223688404532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Li2NiCl9_gen_output1_spg_164_164_struct_000040_spg164_relaxed.cif,-1.7346745,K3Li2NiCl9_gen_output1_spg_164_164_struct_000040_spg164,4.133333333333334,4.455209185760967
CrystalFormer-alex20,formula_K2Yb3_gen_output0_spg_213_213_struct_000007_spg213_relaxed.cif,-0.0035677403,-1.2439684362166573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Yb3_gen_output0_spg_213_213_struct_000007_spg213_relaxed.cif,0.023202866,K2Yb3_gen_output0_spg_213_213_struct_000007_spg213,9.6,2.9393876913398134
CrystalFormer-alex20,formula_K3MoI3_gen_output7_spg_221_221_struct_000099_spg221_relaxed.cif,0.0038509518,-0.6973873627810535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3MoI3_gen_output7_spg_221_221_struct_000099_spg221_relaxed.cif,-0.6866721,K3MoI3_gen_output7_spg_221_221_struct_000099_spg221,5.142857142857143,0.989743318610787
CrystalFormer-alex20,formula_KBi2Se3_gen_output2_spg_194_194_struct_000055_spg194_relaxed.cif,0.99925077,-7.736253191261026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBi2Se3_gen_output2_spg_194_194_struct_000055_spg194_relaxed.cif,-0.5415662,KBi2Se3_gen_output2_spg_194_194_struct_000055_spg194,5.0,1.4142135623730951
CrystalFormer-alex20,formula_K2IrI4_gen_output0_spg_141_141_struct_000166_spg141_relaxed.cif,0.995733,-0.1246929050625042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2IrI4_gen_output0_spg_141_141_struct_000166_spg141_relaxed.cif,-0.84267056,K2IrI4_gen_output0_spg_141_141_struct_000166_spg141,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_K2RbYF6_gen_output7_spg_2_2_struct_000021_spg2_relaxed.cif,1.0003426,-1.3149685063257874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbYF6_gen_output7_spg_2_2_struct_000021_spg2_relaxed.cif,-3.5888634,K2RbYF6_gen_output7_spg_2_2_struct_000021_spg2,2.8,2.227105745132009
CrystalFormer-alex20,formula_KBaLiAl2_gen_output2_spg_44_44_struct_000040_spg44_relaxed.cif,-0.0006164089,-0.0554203243399168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBaLiAl2_gen_output2_spg_44_44_struct_000040_spg44_relaxed.cif,-0.11499919,KBaLiAl2_gen_output2_spg_44_44_struct_000040_spg44,4.0,2.1908902300206643
CrystalFormer-alex20,formula_K2RbFeO4_gen_output0_spg_121_121_struct_000023_spg121_relaxed.cif,0.9949986,-2.1343458413729013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbFeO4_gen_output0_spg_121_121_struct_000023_spg121_relaxed.cif,-1.5364336,K2RbFeO4_gen_output0_spg_121_121_struct_000023_spg121,2.5,1.5
CrystalFormer-alex20,formula_K2TbF14_gen_output0_spg_69_69_struct_000066_spg69_relaxed.cif,1.0018481,-3.4285572716374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TbF14_gen_output0_spg_69_69_struct_000066_spg69_relaxed.cif,-1.4544654,K2TbF14_gen_output0_spg_69_69_struct_000066_spg69,2.3529411764705883,2.247643902887388
CrystalFormer-alex20,formula_K(NaSn)2_gen_output0_spg_136_136_struct_000080_spg136_relaxed.cif,0.9978676,-0.6802323559263299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(NaSn)2_gen_output0_spg_136_136_struct_000080_spg136_relaxed.cif,-0.14918536,K(NaSn)2_gen_output0_spg_136_136_struct_000080_spg136,4.4,0.7999999999999999
CrystalFormer-alex20,formula_K3MnI4_gen_output0_spg_215_215_struct_000031_spg215_relaxed.cif,0.99764514,-0.1909705830128309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3MnI4_gen_output0_spg_215_215_struct_000031_spg215_relaxed.cif,-1.0270869,K3MnI4_gen_output0_spg_215_215_struct_000031_spg215,2.5,1.5
CrystalFormer-alex20,formula_K2Na6Li_gen_output3_spg_189_189_struct_000094_spg189_relaxed.cif,-0.0032714754,-1.697387187422972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Na6Li_gen_output3_spg_189_189_struct_000094_spg189_relaxed.cif,0.04328738,K2Na6Li_gen_output3_spg_189_189_struct_000094_spg189,5.777777777777778,3.4889596595794625
CrystalFormer-alex20,formula_KCa(ThSe2)2_gen_output0_spg_10_10_struct_000154_spg10_relaxed.cif,0.0018062703,-9.978115097157069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCa(ThSe2)2_gen_output0_spg_10_10_struct_000154_spg10_relaxed.cif,-1.8844727,KCa(ThSe2)2_gen_output0_spg_10_10_struct_000154_spg10,6.0,0.0
CrystalFormer-alex20,formula_K2GaHg7_gen_output0_spg_115_115_struct_000095_spg115_relaxed.cif,-0.0010091439,-0.2582624775954399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2GaHg7_gen_output0_spg_115_115_struct_000095_spg115_relaxed.cif,-0.19268966,K2GaHg7_gen_output0_spg_115_115_struct_000095_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_K2Zr4VO2_gen_output1_spg_47_47_struct_000015_spg47_relaxed.cif,-0.00014384836,-4.965143442031898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Zr4VO2_gen_output1_spg_47_47_struct_000015_spg47_relaxed.cif,-0.19163522,K2Zr4VO2_gen_output1_spg_47_47_struct_000015_spg47,3.3333333333333335,2.494438257849294
CrystalFormer-alex20,formula_KAu3O4_gen_output0_spg_223_223_struct_000023_spg223_relaxed.cif,0.99976194,-1.5389799175279264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAu3O4_gen_output0_spg_223_223_struct_000023_spg223_relaxed.cif,-0.33147928,KAu3O4_gen_output0_spg_223_223_struct_000023_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_K3VF15_gen_output0_spg_190_190_struct_000020_spg190_relaxed.cif,0.9983468,-5.6153291289531015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3VF15_gen_output0_spg_190_190_struct_000020_spg190_relaxed.cif,-1.87279,K3VF15_gen_output0_spg_190_190_struct_000020_spg190,2.8421052631578947,1.81407241469622
CrystalFormer-alex20,formula_K2H3_gen_output0_spg_19_19_struct_000052_spg19_relaxed.cif,0.9990369,-0.1057089980062252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2H3_gen_output0_spg_19_19_struct_000052_spg19_relaxed.cif,-0.20909819,K2H3_gen_output0_spg_19_19_struct_000052_spg19,2.6,1.6248076809271923
CrystalFormer-alex20,formula_K2Rb3Na2_gen_output5_spg_1_1_struct_000035_spg1_relaxed.cif,0.0010813586,-0.0173486525069757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb3Na2_gen_output5_spg_1_1_struct_000035_spg1_relaxed.cif,0.03827332,K2Rb3Na2_gen_output5_spg_1_1_struct_000035_spg1,3.5714285714285716,2.1946130708196026
CrystalFormer-alex20,formula_K4PmS4_gen_output0_spg_137_137_struct_000018_spg137_relaxed.cif,0.99867547,-1.1159781299254709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4PmS4_gen_output0_spg_137_137_struct_000018_spg137_relaxed.cif,-1.5989903,K4PmS4_gen_output0_spg_137_137_struct_000018_spg137,2.2222222222222223,1.133115447465063
CrystalFormer-alex20,formula_K2YbTlF8_gen_output0_spg_155_155_struct_000083_spg155_relaxed.cif,0.99887776,-3.1224614311831163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2YbTlF8_gen_output0_spg_155_155_struct_000083_spg155_relaxed.cif,-2.8385823,K2YbTlF8_gen_output0_spg_155_155_struct_000083_spg155,3.1666666666666665,1.0671873729054748
CrystalFormer-alex20,formula_KCdF4_gen_output0_spg_88_88_struct_000027_spg88_relaxed.cif,0.99842656,-1.0379980173853918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCdF4_gen_output0_spg_88_88_struct_000027_spg88_relaxed.cif,-2.4773684,KCdF4_gen_output0_spg_88_88_struct_000027_spg88,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_K6PrTaO6_gen_output0_spg_150_150_struct_000024_spg150_relaxed.cif,0.9998454,-1.932163949864832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6PrTaO6_gen_output0_spg_150_150_struct_000024_spg150_relaxed.cif,-2.177047,K6PrTaO6_gen_output0_spg_150_150_struct_000024_spg150,1.7142857142857142,0.6998542122237651
CrystalFormer-alex20,formula_K2GaTe3_gen_output0_spg_31_31_struct_000090_spg31_relaxed.cif,0.998093,-0.5540835158272049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2GaTe3_gen_output0_spg_31_31_struct_000090_spg31_relaxed.cif,-0.75891054,K2GaTe3_gen_output0_spg_31_31_struct_000090_spg31,4.0,2.309401076758503
CrystalFormer-alex20,formula_K6Rb12Sc_gen_output4_spg_148_148_struct_000063_spg148_relaxed.cif,-0.004379958,-0.0577938632514037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6Rb12Sc_gen_output4_spg_148_148_struct_000063_spg148_relaxed.cif,0.07820529,K6Rb12Sc_gen_output4_spg_148_148_struct_000063_spg148,4.421052631578948,0.9902572485382515
CrystalFormer-alex20,formula_K2VS4_gen_output0_spg_111_111_struct_000057_spg111_relaxed.cif,0.9968568,-1.2510845798565449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VS4_gen_output0_spg_111_111_struct_000057_spg111_relaxed.cif,-1.3726856,K2VS4_gen_output0_spg_111_111_struct_000057_spg111,2.2857142857142856,1.4846149779161804
CrystalFormer-alex20,formula_K2YI5_gen_output2_spg_107_107_struct_000012_spg107_relaxed.cif,0.9993527,-0.0175522720040417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2YI5_gen_output2_spg_107_107_struct_000012_spg107_relaxed.cif,-1.5909935,K2YI5_gen_output2_spg_107_107_struct_000012_spg107,2.25,1.6393596310755
CrystalFormer-alex20,formula_K4InFe3F12_gen_output0_spg_229_229_struct_000067_spg229_relaxed.cif,0.9982455,-7.697777333400932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4InFe3F12_gen_output0_spg_229_229_struct_000067_spg229_relaxed.cif,-2.8183613,K4InFe3F12_gen_output0_spg_229_229_struct_000067_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_K3RbF5_gen_output0_spg_46_46_struct_000033_spg46_relaxed.cif,0.99942863,-1.713508251487301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3RbF5_gen_output0_spg_46_46_struct_000033_spg46_relaxed.cif,-2.6541805,K3RbF5_gen_output0_spg_46_46_struct_000033_spg46,4.222222222222222,1.8121673811444547
CrystalFormer-alex20,formula_K3V2S3_gen_output3_spg_193_193_struct_000049_spg193_relaxed.cif,-0.0012067817,-4.531710839830356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3V2S3_gen_output3_spg_193_193_struct_000049_spg193_relaxed.cif,-0.3613366,K3V2S3_gen_output3_spg_193_193_struct_000049_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_K2Rb2Na_gen_output0_spg_43_43_struct_000034_spg43_relaxed.cif,0.0052434504,-0.0318727829826809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb2Na_gen_output0_spg_43_43_struct_000034_spg43_relaxed.cif,-0.0008523464,K2Rb2Na_gen_output0_spg_43_43_struct_000034_spg43,2.8,1.469693845669907
CrystalFormer-alex20,formula_K3CdPb2F9_gen_output0_spg_164_164_struct_000008_spg164_relaxed.cif,0.9972826,-3.4309001756879005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3CdPb2F9_gen_output0_spg_164_164_struct_000008_spg164_relaxed.cif,-2.7528985,K3CdPb2F9_gen_output0_spg_164_164_struct_000008_spg164,3.6,2.727636339397171
CrystalFormer-alex20,formula_K3CoCl8_gen_output0_spg_21_21_struct_000005_spg21_relaxed.cif,1.0009239,-0.05926835301193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3CoCl8_gen_output0_spg_21_21_struct_000005_spg21_relaxed.cif,-1.6790867,K3CoCl8_gen_output0_spg_21_21_struct_000005_spg21,3.0,2.23606797749979
CrystalFormer-alex20,formula_K3Mo(AsO4)2_gen_output3_spg_164_164_struct_000012_spg164_relaxed.cif,0.99944425,-2.285903673211331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Mo(AsO4)2_gen_output3_spg_164_164_struct_000012_spg164_relaxed.cif,-1.9958318,K3Mo(AsO4)2_gen_output3_spg_164_164_struct_000012_spg164,2.5714285714285716,3.040542379113252
CrystalFormer-alex20,formula_K2TbMoO4_gen_output0_spg_82_82_struct_000071_spg82_relaxed.cif,0.9948182,-0.4276594424800604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TbMoO4_gen_output0_spg_82_82_struct_000071_spg82_relaxed.cif,-2.3594193,K2TbMoO4_gen_output0_spg_82_82_struct_000071_spg82,3.0,1.0
CrystalFormer-alex20,formula_KBaNaCrO2_gen_output0_spg_6_6_struct_000076_spg6_relaxed.cif,0.98492074,-1.4685110744690526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBaNaCrO2_gen_output0_spg_6_6_struct_000076_spg6_relaxed.cif,-1.383611,KBaNaCrO2_gen_output0_spg_6_6_struct_000076_spg6,2.1666666666666665,0.8975274678557507
CrystalFormer-alex20,formula_K(SnRh)4_gen_output0_spg_86_86_struct_000005_spg86_relaxed.cif,0.0011426881,-0.8516486957893067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(SnRh)4_gen_output0_spg_86_86_struct_000005_spg86_relaxed.cif,-0.42200348,K(SnRh)4_gen_output0_spg_86_86_struct_000005_spg86,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_K2Mn2SnSe6_gen_output14_spg_12_12_struct_000025_spg12_relaxed.cif,0.9976001,-9.4777557566012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Mn2SnSe6_gen_output14_spg_12_12_struct_000025_spg12_relaxed.cif,-0.7513424,K2Mn2SnSe6_gen_output14_spg_12_12_struct_000025_spg12,4.363636363636363,1.4937887931959077
CrystalFormer-alex20,formula_K5TbTl6_gen_output3_spg_71_71_struct_000026_spg71_relaxed.cif,-0.00064956024,-0.5091680204874981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5TbTl6_gen_output3_spg_71_71_struct_000026_spg71_relaxed.cif,-0.13198906,K5TbTl6_gen_output3_spg_71_71_struct_000026_spg71,6.5,3.774917217635375
CrystalFormer-alex20,formula_KCaTbY4_gen_output3_spg_8_8_struct_000052_spg8_relaxed.cif,-0.0020685084,-0.0107582863303561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCaTbY4_gen_output3_spg_8_8_struct_000052_spg8_relaxed.cif,0.24871916,KCaTbY4_gen_output3_spg_8_8_struct_000052_spg8,8.0,1.8516401995451028
CrystalFormer-alex20,formula_KAc2Pt2PbAu2_gen_output1_spg_5_5_struct_000081_spg5_relaxed.cif,0.00014665723,-0.5787326060621322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAc2Pt2PbAu2_gen_output1_spg_5_5_struct_000081_spg5_relaxed.cif,-0.7181046,KAc2Pt2PbAu2_gen_output1_spg_5_5_struct_000081_spg5,2.75,1.479019945774904
CrystalFormer-alex20,formula_IrPb3S_gen_output1_spg_227_227_struct_000091_spg227_relaxed.cif,0.0033737645,-0.1691492464658149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrPb3S_gen_output1_spg_227_227_struct_000091_spg227_relaxed.cif,-0.17893898,IrPb3S_gen_output1_spg_227_227_struct_000091_spg227,3.6,1.9595917942265426
CrystalFormer-alex20,formula_K(Mn3Se4)2_gen_output0_spg_147_147_struct_000109_spg147_relaxed.cif,-0.0013097115,-1.5785049774100033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(Mn3Se4)2_gen_output0_spg_147_147_struct_000109_spg147_relaxed.cif,-0.51751536,K(Mn3Se4)2_gen_output0_spg_147_147_struct_000109_spg147,5.333333333333333,1.1925695879998879
CrystalFormer-alex20,formula_K2LiScCl6_gen_output45_spg_225_225_struct_000002_spg225_relaxed.cif,0.9998927,-1.0573587698406033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiScCl6_gen_output45_spg_225_225_struct_000002_spg225_relaxed.cif,-2.384148,K2LiScCl6_gen_output45_spg_225_225_struct_000002_spg225,4.8,3.919183588453085
CrystalFormer-alex20,formula_IrPb4Au_gen_output0_spg_13_13_struct_000078_spg13_relaxed.cif,-8.5271895e-05,-6.229670340149372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrPb4Au_gen_output0_spg_13_13_struct_000078_spg13_relaxed.cif,0.010034904,IrPb4Au_gen_output0_spg_13_13_struct_000078_spg13,4.333333333333333,2.560381915956203
CrystalFormer-alex20,formula_K2Tb(CuTe2)2_gen_output6_spg_2_2_struct_000014_spg2_relaxed.cif,0.99983907,-8.915259697502568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Tb(CuTe2)2_gen_output6_spg_2_2_struct_000014_spg2_relaxed.cif,-0.96690834,K2Tb(CuTe2)2_gen_output6_spg_2_2_struct_000014_spg2,3.7777777777777777,2.484519974999766
CrystalFormer-alex20,formula_KBiRh_gen_output0_spg_198_198_struct_000061_spg198_relaxed.cif,-0.0011709332,-0.8224950527376017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBiRh_gen_output0_spg_198_198_struct_000061_spg198_relaxed.cif,-0.23885153,KBiRh_gen_output0_spg_198_198_struct_000061_spg198,2.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_KBi_gen_output0_spg_176_176_struct_000179_spg176_relaxed.cif,-0.0018459186,-0.0014388095591273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBi_gen_output0_spg_176_176_struct_000179_spg176_relaxed.cif,-0.37530297,KBi_gen_output0_spg_176_176_struct_000179_spg176,7.0,3.0
CrystalFormer-alex20,formula_KCeEuTm_gen_output6_spg_216_216_struct_000099_spg216_relaxed.cif,-0.00069544464,-0.9864653939173168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCeEuTm_gen_output6_spg_216_216_struct_000099_spg216_relaxed.cif,0.44696215,KCeEuTm_gen_output6_spg_216_216_struct_000099_spg216,8.0,0.0
CrystalFormer-alex20,formula_K10Hg6Ir_gen_output0_spg_162_162_struct_000050_spg162_relaxed.cif,-0.0031111948,-0.4795779457238633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K10Hg6Ir_gen_output0_spg_162_162_struct_000050_spg162_relaxed.cif,-0.099952556,K10Hg6Ir_gen_output0_spg_162_162_struct_000050_spg162,5.411764705882353,3.2909648778116156
CrystalFormer-alex20,formula_K4Ir_gen_output0_spg_86_86_struct_000021_spg86_relaxed.cif,-0.0022734776,-0.8742737848775758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Ir_gen_output0_spg_86_86_struct_000021_spg86_relaxed.cif,0.62202656,K4Ir_gen_output0_spg_86_86_struct_000021_spg86,4.0,1.7888543819998317
CrystalFormer-alex20,formula_IrRh8_gen_output13_spg_139_139_struct_000001_spg139_relaxed.cif,-0.0024439506,-9.558167656394929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrRh8_gen_output13_spg_139_139_struct_000001_spg139_relaxed.cif,-0.008150324,IrRh8_gen_output13_spg_139_139_struct_000001_spg139,12.0,0.0
CrystalFormer-alex20,formula_K4Rb5Na_gen_output10_spg_12_12_struct_000064_spg12_relaxed.cif,-0.001025185,-0.2269465610207137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Rb5Na_gen_output10_spg_12_12_struct_000064_spg12_relaxed.cif,0.049646363,K4Rb5Na_gen_output10_spg_12_12_struct_000064_spg12,7.8,2.4000000000000004
CrystalFormer-alex20,formula_K2YTeO6_gen_output38_spg_225_225_struct_000041_spg225_relaxed.cif,0.0016615838,-2.358096162371569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2YTeO6_gen_output38_spg_225_225_struct_000041_spg225_relaxed.cif,-2.3103397,K2YTeO6_gen_output38_spg_225_225_struct_000041_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_K2IrI8_gen_output5_spg_2_2_struct_000073_spg2_relaxed.cif,0.9972341,-0.5119782033549353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2IrI8_gen_output5_spg_2_2_struct_000073_spg2_relaxed.cif,-0.88830733,K2IrI8_gen_output5_spg_2_2_struct_000073_spg2,2.727272727272727,1.9582417480489105
CrystalFormer-alex20,formula_K2Bi_gen_output0_spg_205_205_struct_000034_spg205_relaxed.cif,0.9896246,-6.855464652401057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Bi_gen_output0_spg_205_205_struct_000034_spg205_relaxed.cif,-0.44668669,K2Bi_gen_output0_spg_205_205_struct_000034_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_K4Ag(RhO4)3_gen_output0_spg_229_229_struct_000084_spg229_relaxed.cif,-0.0010068603,-7.0590441282280985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Ag(RhO4)3_gen_output0_spg_229_229_struct_000084_spg229_relaxed.cif,-1.1806997,K4Ag(RhO4)3_gen_output0_spg_229_229_struct_000084_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_K5Se2ClF_gen_output0_spg_36_36_struct_000078_spg36_relaxed.cif,0.99785256,-0.108830711515404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5Se2ClF_gen_output0_spg_36_36_struct_000078_spg36_relaxed.cif,-1.8715267,K5Se2ClF_gen_output0_spg_36_36_struct_000078_spg36,3.7777777777777777,2.484519974999767
CrystalFormer-alex20,formula_K3(HgI4)2_gen_output0_spg_147_147_struct_000116_spg147_relaxed.cif,0.9976444,-0.6190080378004215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3(HgI4)2_gen_output0_spg_147_147_struct_000116_spg147_relaxed.cif,-1.0394192,K3(HgI4)2_gen_output0_spg_147_147_struct_000116_spg147,2.1538461538461537,1.6098807335735654
CrystalFormer-alex20,formula_K3CdCl5_gen_output0_spg_140_140_struct_000139_spg140_relaxed.cif,0.99648046,-1.6131466946487003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3CdCl5_gen_output0_spg_140_140_struct_000139_spg140_relaxed.cif,-2.0235822,K3CdCl5_gen_output0_spg_140_140_struct_000139_spg140,3.3333333333333335,2.748737083745107
CrystalFormer-alex20,formula_KCa3(CuCl3)4_gen_output0_spg_155_155_struct_000112_spg155_relaxed.cif,1.0008373,-0.5715450532159382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCa3(CuCl3)4_gen_output0_spg_155_155_struct_000112_spg155_relaxed.cif,-1.811273,KCa3(CuCl3)4_gen_output0_spg_155_155_struct_000112_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_K2(LiZn)5_gen_output0_spg_47_47_struct_000027_spg47_relaxed.cif,-0.003754627,6.786593223131404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2(LiZn)5_gen_output0_spg_47_47_struct_000027_spg47_relaxed.cif,-0.12789986,K2(LiZn)5_gen_output0_spg_47_47_struct_000027_spg47,7.0,1.1547005383792515
CrystalFormer-alex20,formula_IrPb2_gen_output0_spg_4_4_struct_000009_spg4_relaxed.cif,-8.6046755e-05,-7.567087373179085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrPb2_gen_output0_spg_4_4_struct_000009_spg4_relaxed.cif,0.06437817,IrPb2_gen_output0_spg_4_4_struct_000009_spg4,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_K(TlZn)6_gen_output2_spg_71_71_struct_000066_spg71_relaxed.cif,-0.0010921173,-0.2480369742664051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(TlZn)6_gen_output2_spg_71_71_struct_000066_spg71_relaxed.cif,-0.0076719224,K(TlZn)6_gen_output2_spg_71_71_struct_000066_spg71,7.230769230769231,1.846153846153846
CrystalFormer-alex20,formula_KCe2SmCl7_gen_output3_spg_8_8_struct_000012_spg8_relaxed.cif,1.0002064,-0.0245845181823806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCe2SmCl7_gen_output3_spg_8_8_struct_000012_spg8_relaxed.cif,-2.4206753,KCe2SmCl7_gen_output3_spg_8_8_struct_000012_spg8,4.181818181818182,1.5266232385224243
CrystalFormer-alex20,formula_K2VB6_gen_output0_spg_191_191_struct_000194_spg191_relaxed.cif,-0.00082560256,-1.5571330737184972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VB6_gen_output0_spg_191_191_struct_000194_spg191_relaxed.cif,-0.09832134,K2VB6_gen_output0_spg_191_191_struct_000194_spg191,5.777777777777778,5.370242654930921
CrystalFormer-alex20,formula_K2NaBi2Au_gen_output1_spg_72_72_struct_000023_spg72_relaxed.cif,0.99669266,-0.1315995726536748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaBi2Au_gen_output1_spg_72_72_struct_000023_spg72_relaxed.cif,-0.43035814,K2NaBi2Au_gen_output1_spg_72_72_struct_000023_spg72,4.0,1.632993161855452
CrystalFormer-alex20,formula_K7(RbHg)2_gen_output0_spg_44_44_struct_000041_spg44_relaxed.cif,-0.0026136339,-0.5094772890212073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K7(RbHg)2_gen_output0_spg_44_44_struct_000041_spg44_relaxed.cif,-0.18135694,K7(RbHg)2_gen_output0_spg_44_44_struct_000041_spg44,4.363636363636363,2.3460887091934435
CrystalFormer-alex20,formula_K2RbPd_gen_output0_spg_6_6_struct_000034_spg6_relaxed.cif,-0.0015371256,-0.0438307972509418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2RbPd_gen_output0_spg_6_6_struct_000034_spg6_relaxed.cif,0.07103348,K2RbPd_gen_output0_spg_6_6_struct_000034_spg6,3.0,1.7320508075688772
CrystalFormer-alex20,formula_KCdO2_gen_output0_spg_152_152_struct_000038_spg152_relaxed.cif,0.99614906,-0.0133518598693094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCdO2_gen_output0_spg_152_152_struct_000038_spg152_relaxed.cif,-1.2220942,KCdO2_gen_output0_spg_152_152_struct_000038_spg152,3.0,1.0
CrystalFormer-alex20,formula_K2NaZnP2_gen_output0_spg_72_72_struct_000026_spg72_relaxed.cif,0.99686205,-1.3420819176149277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaZnP2_gen_output0_spg_72_72_struct_000026_spg72_relaxed.cif,-0.44204488,K2NaZnP2_gen_output0_spg_72_72_struct_000026_spg72,4.666666666666667,2.494438257849294
CrystalFormer-alex20,formula_K2Hg2I7_gen_output2_spg_5_5_struct_000080_spg5_relaxed.cif,0.99818695,-0.0853174773839731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Hg2I7_gen_output2_spg_5_5_struct_000080_spg5_relaxed.cif,-0.88125956,K2Hg2I7_gen_output2_spg_5_5_struct_000080_spg5,2.1818181818181817,1.113404428537808
CrystalFormer-alex20,formula_K3RbBiI8_gen_output3_spg_8_8_struct_000073_spg8_relaxed.cif,-0.004071541,-0.0864698342178379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3RbBiI8_gen_output3_spg_8_8_struct_000073_spg8_relaxed.cif,-1.0084505,K3RbBiI8_gen_output3_spg_8_8_struct_000073_spg8,2.0,1.3587324409735149
CrystalFormer-alex20,formula_KBi(PbSe)2_gen_output0_spg_26_26_struct_000080_spg26_relaxed.cif,0.99936783,-0.2668410746041557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBi(PbSe)2_gen_output0_spg_26_26_struct_000080_spg26_relaxed.cif,-0.6609318,KBi(PbSe)2_gen_output0_spg_26_26_struct_000080_spg26,4.166666666666667,1.4624940645653537
CrystalFormer-alex20,formula_K4InI4_gen_output0_spg_121_121_struct_000160_spg121_relaxed.cif,0.99945366,-0.7286289684747718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4InI4_gen_output0_spg_121_121_struct_000160_spg121_relaxed.cif,-1.1621708,K4InI4_gen_output0_spg_121_121_struct_000160_spg121,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_K3VS4_gen_output0_spg_215_215_struct_000040_spg215_relaxed.cif,0.9965533,-0.1298768487895791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3VS4_gen_output0_spg_215_215_struct_000040_spg215_relaxed.cif,-1.5842965,K3VS4_gen_output0_spg_215_215_struct_000040_spg215,2.5,1.5
CrystalFormer-alex20,formula_K2Rb6Na_gen_output3_spg_15_15_struct_000055_spg15_relaxed.cif,-0.00064662844,-0.0500548706091295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb6Na_gen_output3_spg_15_15_struct_000055_spg15_relaxed.cif,0.01927039,K2Rb6Na_gen_output3_spg_15_15_struct_000055_spg15,3.5555555555555554,1.892154040658489
CrystalFormer-alex20,formula_K2Cu3Sn5_gen_output0_spg_72_72_struct_000013_spg72_relaxed.cif,0.0017230473,-0.6900984265417298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Cu3Sn5_gen_output0_spg_72_72_struct_000013_spg72_relaxed.cif,-0.11403377,K2Cu3Sn5_gen_output0_spg_72_72_struct_000013_spg72,6.0,5.0990195135927845
CrystalFormer-alex20,formula_IrSeS_gen_output0_spg_198_198_struct_000024_spg198_relaxed.cif,-8.008629e-05,-0.0147661054063884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrSeS_gen_output0_spg_198_198_struct_000024_spg198_relaxed.cif,-0.6402349,IrSeS_gen_output0_spg_198_198_struct_000024_spg198,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_K2I5_gen_output0_spg_122_122_struct_000088_spg122_relaxed.cif,0.99908507,-1.0735919188795944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2I5_gen_output0_spg_122_122_struct_000088_spg122_relaxed.cif,-0.6069503,K2I5_gen_output0_spg_122_122_struct_000088_spg122,6.285714285714286,1.4846149779161806
CrystalFormer-alex20,formula_K4I3_gen_output11_spg_139_139_struct_000078_spg139_relaxed.cif,0.9975984,-1.9982490911334003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4I3_gen_output11_spg_139_139_struct_000078_spg139_relaxed.cif,-1.2785414,K4I3_gen_output11_spg_139_139_struct_000078_spg139,1.7142857142857142,1.0301575072754254
CrystalFormer-alex20,formula_K3VAs2_gen_output0_spg_72_72_struct_000068_spg72_relaxed.cif,-9.411946e-05,-2.0986718530041243e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3VAs2_gen_output0_spg_72_72_struct_000068_spg72_relaxed.cif,-0.4060588,K3VAs2_gen_output0_spg_72_72_struct_000068_spg72,4.333333333333333,1.7950549357115013
CrystalFormer-alex20,formula_K3Na(BO3)4_gen_output1_spg_155_155_struct_000005_spg155_relaxed.cif,0.99662554,-1.94203716006764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Na(BO3)4_gen_output1_spg_155_155_struct_000005_spg155_relaxed.cif,-1.8628055,K3Na(BO3)4_gen_output1_spg_155_155_struct_000005_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_K2TcO4_gen_output0_spg_88_88_struct_000059_spg88_relaxed.cif,0.9982126,-1.8491495799082038e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TcO4_gen_output0_spg_88_88_struct_000059_spg88_relaxed.cif,-2.0876582,K2TcO4_gen_output0_spg_88_88_struct_000059_spg88,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_K4Na6Li_gen_output7_spg_2_2_struct_000061_spg2_relaxed.cif,-0.001979962,-0.0183533572901476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4Na6Li_gen_output7_spg_2_2_struct_000061_spg2_relaxed.cif,0.0038941503,K4Na6Li_gen_output7_spg_2_2_struct_000061_spg2,5.090909090909091,1.1642044068059725
CrystalFormer-alex20,formula_K2NaTmF6_gen_output0_spg_14_14_struct_000014_spg14_relaxed.cif,1.0017729,-0.7658731147351725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaTmF6_gen_output0_spg_14_14_struct_000014_spg14_relaxed.cif,-3.6695788,K2NaTmF6_gen_output0_spg_14_14_struct_000014_spg14,3.4,1.7435595774162695
CrystalFormer-alex20,formula_K2LiPb2_gen_output1_spg_65_65_struct_000085_spg65_relaxed.cif,-0.0013857931,-0.4094228623482443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiPb2_gen_output1_spg_65_65_struct_000085_spg65_relaxed.cif,-0.18313172,K2LiPb2_gen_output1_spg_65_65_struct_000085_spg65,6.8,1.4696938456699067
CrystalFormer-alex20,formula_K2Hg2I3_gen_output0_spg_46_46_struct_000076_spg46_relaxed.cif,0.9984987,-1.2676162388124417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Hg2I3_gen_output0_spg_46_46_struct_000076_spg46_relaxed.cif,-0.9940114,K2Hg2I3_gen_output0_spg_46_46_struct_000076_spg46,2.857142857142857,0.8329931278350431
CrystalFormer-alex20,formula_K4HgIr_gen_output0_spg_69_69_struct_000071_spg69_relaxed.cif,-0.0014231503,-3.4685508556389166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4HgIr_gen_output0_spg_69_69_struct_000071_spg69_relaxed.cif,0.30021775,K4HgIr_gen_output0_spg_69_69_struct_000071_spg69,5.0,2.160246899469287
CrystalFormer-alex20,formula_K2LiZnIn2_gen_output1_spg_72_72_struct_000039_spg72_relaxed.cif,0.99513483,-0.2810959322189036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiZnIn2_gen_output1_spg_72_72_struct_000039_spg72_relaxed.cif,-0.14626867,K2LiZnIn2_gen_output1_spg_72_72_struct_000039_spg72,4.666666666666667,2.1343747458109497
CrystalFormer-alex20,formula_K6HgBiSb_gen_output5_spg_8_8_struct_000051_spg8_relaxed.cif,0.99961245,-0.0818084885874974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6HgBiSb_gen_output5_spg_8_8_struct_000051_spg8_relaxed.cif,-0.400909,K6HgBiSb_gen_output5_spg_8_8_struct_000051_spg8,4.444444444444445,2.006163342807532
CrystalFormer-alex20,formula_K12Na4Pt3_gen_output0_spg_218_218_struct_000002_spg218_relaxed.cif,0.0018869564,-0.1165260910133552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K12Na4Pt3_gen_output0_spg_218_218_struct_000002_spg218_relaxed.cif,0.514202,K12Na4Pt3_gen_output0_spg_218_218_struct_000002_spg218,1.894736842105263,1.2093816097974797
CrystalFormer-alex20,formula_KAg2MoS4_gen_output0_spg_23_23_struct_000001_spg23_relaxed.cif,0.9983884,-0.0423062215824357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAg2MoS4_gen_output0_spg_23_23_struct_000001_spg23_relaxed.cif,-0.80946445,KAg2MoS4_gen_output0_spg_23_23_struct_000001_spg23,2.5,1.5
CrystalFormer-alex20,formula_K2ZrF6_gen_output0_spg_163_163_struct_000049_spg163_relaxed.cif,1.0017942,-0.3717817806327044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2ZrF6_gen_output0_spg_163_163_struct_000049_spg163_relaxed.cif,-3.6954083,K2ZrF6_gen_output0_spg_163_163_struct_000049_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_K6RbNa5Hg_gen_output6_spg_1_1_struct_000059_spg1_relaxed.cif,-0.0022000521,-0.0209219209871279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6RbNa5Hg_gen_output6_spg_1_1_struct_000059_spg1_relaxed.cif,-0.06186963,K6RbNa5Hg_gen_output6_spg_1_1_struct_000059_spg1,3.769230769230769,1.6245163139956058
CrystalFormer-alex20,formula_KBiF2_gen_output0_spg_109_109_struct_000197_spg109_relaxed.cif,0.9949033,-0.764595956133687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBiF2_gen_output0_spg_109_109_struct_000197_spg109_relaxed.cif,-2.343727,KBiF2_gen_output0_spg_109_109_struct_000197_spg109,2.0,1.224744871391589
CrystalFormer-alex20,formula_K4V_gen_output0_spg_125_125_struct_000019_spg125_relaxed.cif,-0.0035796873,-0.017361606031937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4V_gen_output0_spg_125_125_struct_000019_spg125_relaxed.cif,0.86925614,K4V_gen_output0_spg_125_125_struct_000019_spg125,3.2,2.4
CrystalFormer-alex20,formula_IrO4_gen_output0_spg_60_60_struct_000027_spg60_relaxed.cif,-0.004803993,-0.1652606681139328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrO4_gen_output0_spg_60_60_struct_000027_spg60_relaxed.cif,-0.88903797,IrO4_gen_output0_spg_60_60_struct_000027_spg60,2.4,1.8547236990991405
CrystalFormer-alex20,formula_K5HgBiSb_gen_output1_spg_8_8_struct_000051_spg8_relaxed.cif,-0.001518108,-0.0469735833687086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5HgBiSb_gen_output1_spg_8_8_struct_000051_spg8_relaxed.cif,-0.44824025,K5HgBiSb_gen_output1_spg_8_8_struct_000051_spg8,4.0,1.5811388300841898
CrystalFormer-alex20,formula_K2Na3MnIn(GaO)4_gen_output8_spg_2_2_struct_000084_spg2_relaxed.cif,0.9974885,-1.0644946408073974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Na3MnIn(GaO)4_gen_output8_spg_2_2_struct_000084_spg2_relaxed.cif,-1.1993124,K2Na3MnIn(GaO)4_gen_output8_spg_2_2_struct_000084_spg2,2.933333333333333,0.9977753031397176
CrystalFormer-alex20,formula_K3Bi_gen_output0_spg_223_223_struct_000052_spg223_relaxed.cif,0.9894899,8.18603243887917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Bi_gen_output0_spg_223_223_struct_000052_spg223_relaxed.cif,-0.36061937,K3Bi_gen_output0_spg_223_223_struct_000052_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_K2LiI3_gen_output0_spg_167_167_struct_000041_spg167_relaxed.cif,0.99769413,-4.095555927831838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiI3_gen_output0_spg_167_167_struct_000041_spg167_relaxed.cif,-1.4154801,K2LiI3_gen_output0_spg_167_167_struct_000041_spg167,6.0,0.0
CrystalFormer-alex20,formula_K2Rb2Pb_gen_output0_spg_57_57_struct_000042_spg57_relaxed.cif,-0.002394423,-0.5227482707303454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb2Pb_gen_output0_spg_57_57_struct_000042_spg57_relaxed.cif,-0.1300097,K2Rb2Pb_gen_output0_spg_57_57_struct_000042_spg57,3.8,2.7129319932501077
CrystalFormer-alex20,formula_K2VCoS4_gen_output0_spg_70_70_struct_000017_spg70_relaxed.cif,1.0006082,-4.4022646674028987e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VCoS4_gen_output0_spg_70_70_struct_000017_spg70_relaxed.cif,-1.2779479,K2VCoS4_gen_output0_spg_70_70_struct_000017_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_K2SiI4_gen_output0_spg_121_121_struct_000181_spg121_relaxed.cif,0.9973042,-0.9348758901274244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2SiI4_gen_output0_spg_121_121_struct_000181_spg121_relaxed.cif,-1.193622,K2SiI4_gen_output0_spg_121_121_struct_000181_spg121,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_K6RbPd_gen_output0_spg_59_59_struct_000069_spg59_relaxed.cif,-0.0013421625,-0.5860841443785021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6RbPd_gen_output0_spg_59_59_struct_000069_spg59_relaxed.cif,0.015136614,K6RbPd_gen_output0_spg_59_59_struct_000069_spg59,2.0,1.8027756377319946
CrystalFormer-alex20,formula_KCdHgSe2_gen_output0_spg_67_67_struct_000002_spg67_relaxed.cif,0.99940157,-2.129199939418689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCdHgSe2_gen_output0_spg_67_67_struct_000002_spg67_relaxed.cif,-0.8175298,KCdHgSe2_gen_output0_spg_67_67_struct_000002_spg67,4.4,1.3564659966250536
CrystalFormer-alex20,formula_K3IrI3_gen_output0_spg_148_148_struct_000176_spg148_relaxed.cif,0.9965966,-1.3778895845805146e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3IrI3_gen_output0_spg_148_148_struct_000176_spg148_relaxed.cif,-0.74549544,K3IrI3_gen_output0_spg_148_148_struct_000176_spg148,2.5714285714285716,1.3997084244475304
CrystalFormer-alex20,formula_K5Ca3Tb_gen_output2_spg_193_193_struct_000095_spg193_relaxed.cif,-0.0021064393,-1.730611109148414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5Ca3Tb_gen_output2_spg_193_193_struct_000095_spg193_relaxed.cif,0.0008891374,K5Ca3Tb_gen_output2_spg_193_193_struct_000095_spg193,7.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_K3NaPt_gen_output0_spg_64_64_struct_000089_spg64_relaxed.cif,0.0010258406,-0.5727786492846819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3NaPt_gen_output0_spg_64_64_struct_000089_spg64_relaxed.cif,-0.14242631,K3NaPt_gen_output0_spg_64_64_struct_000089_spg64,1.8,0.4
CrystalFormer-alex20,formula_IrPb7_gen_output5_spg_123_123_struct_000092_spg123_relaxed.cif,-0.00016660243,-1.6823094826537517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_IrPb7_gen_output5_spg_123_123_struct_000092_spg123_relaxed.cif,0.07360695,IrPb7_gen_output5_spg_123_123_struct_000092_spg123,8.5,3.122498999199199
CrystalFormer-alex20,formula_K2LaHfTe4_gen_output0_spg_10_10_struct_000263_spg10_relaxed.cif,0.9983703,-8.656074603175523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LaHfTe4_gen_output0_spg_10_10_struct_000263_spg10_relaxed.cif,-1.4196618,K2LaHfTe4_gen_output0_spg_10_10_struct_000263_spg10,4.5,1.5
CrystalFormer-alex20,formula_K3ErCl7_gen_output4_spg_8_8_struct_000003_spg8_relaxed.cif,1.0001596,-1.7319090083326978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3ErCl7_gen_output4_spg_8_8_struct_000003_spg8_relaxed.cif,-2.437252,K3ErCl7_gen_output4_spg_8_8_struct_000003_spg8,3.0,2.696799449852968
CrystalFormer-alex20,formula_K2Ce2Se5_gen_output0_spg_64_64_struct_000046_spg64_relaxed.cif,0.6246712,-2.56725774729638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Ce2Se5_gen_output0_spg_64_64_struct_000046_spg64_relaxed.cif,-1.798095,K2Ce2Se5_gen_output0_spg_64_64_struct_000046_spg64,5.333333333333333,2.160246899469287
CrystalFormer-alex20,formula_K8Rb2Hg2I_gen_output0_spg_44_44_struct_000098_spg44_relaxed.cif,-0.0023063421,-0.8240232301879123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K8Rb2Hg2I_gen_output0_spg_44_44_struct_000098_spg44_relaxed.cif,-0.41890875,K8Rb2Hg2I_gen_output0_spg_44_44_struct_000098_spg44,2.3076923076923075,0.9910845174403943
CrystalFormer-alex20,formula_KBi(SeO4)2_gen_output0_spg_148_148_struct_000148_spg148_relaxed.cif,1.0009892,-1.3503603547531386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBi(SeO4)2_gen_output0_spg_148_148_struct_000148_spg148_relaxed.cif,-1.4588416,KBi(SeO4)2_gen_output0_spg_148_148_struct_000148_spg148,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_K3Rb2Na_gen_output3_spg_8_8_struct_000048_spg8_relaxed.cif,-0.0013502836,-0.1824903759029957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3Rb2Na_gen_output3_spg_8_8_struct_000048_spg8_relaxed.cif,0.021028519,K3Rb2Na_gen_output3_spg_8_8_struct_000048_spg8,3.1666666666666665,1.5723301886761005
CrystalFormer-alex20,formula_K2Rb5_gen_output0_spg_43_43_struct_000053_spg43_relaxed.cif,-0.0047452897,-0.155371509105392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb5_gen_output0_spg_43_43_struct_000053_spg43_relaxed.cif,0.021521047,K2Rb5_gen_output0_spg_43_43_struct_000053_spg43,8.571428571428571,1.0497813183356477
CrystalFormer-alex20,formula_K2VS2_gen_output0_spg_128_128_struct_000014_spg128_relaxed.cif,0.0040336773,-1.0972501573261813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2VS2_gen_output0_spg_128_128_struct_000014_spg128_relaxed.cif,-1.286553,K2VS2_gen_output0_spg_128_128_struct_000014_spg128,2.6,1.2
CrystalFormer-alex20,formula_K3SeO6_gen_output0_spg_167_167_struct_000176_spg167_relaxed.cif,-0.00067791715,-2.9483400496187984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3SeO6_gen_output0_spg_167_167_struct_000176_spg167_relaxed.cif,-0.9520345,K3SeO6_gen_output0_spg_167_167_struct_000176_spg167,3.0,2.449489742783178
CrystalFormer-alex20,formula_K2CoSe2_gen_output0_spg_72_72_struct_000096_spg72_relaxed.cif,-0.0012758523,-1.3153258790359545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2CoSe2_gen_output0_spg_72_72_struct_000096_spg72_relaxed.cif,-0.775877,K2CoSe2_gen_output0_spg_72_72_struct_000096_spg72,4.8,2.7129319932501077
CrystalFormer-alex20,formula_K(BaHg3)2_gen_output0_spg_136_136_struct_000056_spg136_relaxed.cif,-0.00090748817,-0.2090437535502335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(BaHg3)2_gen_output0_spg_136_136_struct_000056_spg136_relaxed.cif,-0.412215,K(BaHg3)2_gen_output0_spg_136_136_struct_000056_spg136,4.444444444444445,3.4995590551163605
CrystalFormer-alex20,formula_K2LaThS4_gen_output0_spg_10_10_struct_000229_spg10_relaxed.cif,0.9984995,-1.1827034625834041e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LaThS4_gen_output0_spg_10_10_struct_000229_spg10_relaxed.cif,-2.1462662,K2LaThS4_gen_output0_spg_10_10_struct_000229_spg10,4.5,1.5
CrystalFormer-alex20,formula_K5TbTl4_gen_output1_spg_123_123_struct_000028_spg123_relaxed.cif,-0.0009977892,-0.7408422533952456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K5TbTl4_gen_output1_spg_123_123_struct_000028_spg123_relaxed.cif,-0.037704006,K5TbTl4_gen_output1_spg_123_123_struct_000028_spg123,10.4,2.65329983228432
CrystalFormer-alex20,formula_K6Rb3Na_gen_output0_spg_58_58_struct_000063_spg58_relaxed.cif,0.003225837,-0.1037076386336915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6Rb3Na_gen_output0_spg_58_58_struct_000063_spg58_relaxed.cif,0.035302013,K6Rb3Na_gen_output0_spg_58_58_struct_000063_spg58,4.0,1.8973665961010275
CrystalFormer-alex20,formula_KAgAu_gen_output0_spg_198_198_struct_000070_spg198_relaxed.cif,-0.0015929788,-0.3191892845431729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAgAu_gen_output0_spg_198_198_struct_000070_spg198_relaxed.cif,-0.1684169,KAgAu_gen_output0_spg_198_198_struct_000070_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_KBiI4_gen_output0_spg_88_88_struct_000029_spg88_relaxed.cif,0.99901116,-0.6812819528873989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KBiI4_gen_output0_spg_88_88_struct_000029_spg88_relaxed.cif,-0.91422653,KBiI4_gen_output0_spg_88_88_struct_000029_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_KAcCoI6_gen_output0_spg_163_163_struct_000059_spg163_relaxed.cif,0.999823,3.5329390880588723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KAcCoI6_gen_output0_spg_163_163_struct_000059_spg163_relaxed.cif,-1.2276555,KAcCoI6_gen_output0_spg_163_163_struct_000059_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_K2NaMoO2_gen_output0_spg_22_22_struct_000000_spg22_relaxed.cif,0.0023593158,-6.470668705964056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaMoO2_gen_output0_spg_22_22_struct_000000_spg22_relaxed.cif,-0.634396,K2NaMoO2_gen_output0_spg_22_22_struct_000000_spg22,3.6666666666666665,1.247219128924647
CrystalFormer-alex20,formula_K2NaH6Pt_gen_output4_spg_164_164_struct_000038_spg164_relaxed.cif,0.9982915,-3.574753800043575e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2NaH6Pt_gen_output4_spg_164_164_struct_000038_spg164_relaxed.cif,-0.44553858,K2NaH6Pt_gen_output4_spg_164_164_struct_000038_spg164,3.6,3.32264954516723
CrystalFormer-alex20,formula_K2LiGaAs2_gen_output0_spg_72_72_struct_000036_spg72_relaxed.cif,0.99772334,-1.3019003354411757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2LiGaAs2_gen_output0_spg_72_72_struct_000036_spg72_relaxed.cif,-0.5542507,K2LiGaAs2_gen_output0_spg_72_72_struct_000036_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_K2MoF6_gen_output0_spg_58_58_struct_000028_spg58_relaxed.cif,0.9997966,-3.035055056926951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2MoF6_gen_output0_spg_58_58_struct_000028_spg58_relaxed.cif,-2.9052846,K2MoF6_gen_output0_spg_58_58_struct_000028_spg58,3.3333333333333335,2.5385910352879693
CrystalFormer-alex20,formula_K3IrO12_gen_output0_spg_194_194_struct_000200_spg194_relaxed.cif,1.0018097,-35.15716569136146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3IrO12_gen_output0_spg_194_194_struct_000200_spg194_relaxed.cif,-0.8361566,K3IrO12_gen_output0_spg_194_194_struct_000200_spg194,2.625,1.996089927833914
CrystalFormer-alex20,formula_K(AgCl2)2_gen_output0_spg_111_111_struct_000081_spg111_relaxed.cif,-0.0017652288,-1.5082766381593678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K(AgCl2)2_gen_output0_spg_111_111_struct_000081_spg111_relaxed.cif,-1.1432492,K(AgCl2)2_gen_output0_spg_111_111_struct_000081_spg111,3.4285714285714284,2.060315014550851
CrystalFormer-alex20,formula_K2Rb(HCl2)2_gen_output0_spg_46_46_struct_000080_spg46_relaxed.cif,0.99920034,-0.6256419667261024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2Rb(HCl2)2_gen_output0_spg_46_46_struct_000080_spg46_relaxed.cif,-1.6038501,K2Rb(HCl2)2_gen_output0_spg_46_46_struct_000080_spg46,2.7777777777777777,1.314684396244359
CrystalFormer-alex20,formula_K4SrF12_gen_output0_spg_204_204_struct_000088_spg204_relaxed.cif,0.99617934,2.667826828712649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K4SrF12_gen_output0_spg_204_204_struct_000088_spg204_relaxed.cif,-2.3684375,K4SrF12_gen_output0_spg_204_204_struct_000088_spg204,2.823529411764706,3.110424486212303
CrystalFormer-alex20,formula_K2BO2_gen_output4_spg_227_227_struct_000016_spg227_relaxed.cif,0.0038502514,-2.3344104036261646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2BO2_gen_output4_spg_227_227_struct_000016_spg227_relaxed.cif,-0.14721091,K2BO2_gen_output4_spg_227_227_struct_000016_spg227,2.8,1.8330302779823362
CrystalFormer-alex20,formula_K2TlSn2_gen_output0_spg_127_127_struct_000194_spg127_relaxed.cif,0.0017755367,-0.1854756280505448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K2TlSn2_gen_output0_spg_127_127_struct_000194_spg127_relaxed.cif,-0.2355404,K2TlSn2_gen_output0_spg_127_127_struct_000194_spg127,3.6,2.244994432064365
CrystalFormer-alex20,formula_KCaTbY6_gen_output5_spg_8_8_struct_000059_spg8_relaxed.cif,-0.0017454773,-2.2360947874827306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_KCaTbY6_gen_output5_spg_8_8_struct_000059_spg8_relaxed.cif,0.22403848,KCaTbY6_gen_output5_spg_8_8_struct_000059_spg8,7.333333333333333,1.1547005383792515
CrystalFormer-alex20,formula_K3IrO6_gen_output0_spg_200_200_struct_000139_spg200_relaxed.cif,0.83697176,-6.344270331155885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K3IrO6_gen_output0_spg_200_200_struct_000139_spg200_relaxed.cif,-1.3588682,K3IrO6_gen_output0_spg_200_200_struct_000139_spg200,3.6,3.2310988842807027
CrystalFormer-alex20,formula_K6VRh_gen_output1_spg_38_38_struct_000075_spg38_relaxed.cif,-0.0017723069,-0.3168062545263142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part1/formula_K6VRh_gen_output1_spg_38_38_struct_000075_spg38_relaxed.cif,0.3337756,K6VRh_gen_output1_spg_38_38_struct_000075_spg38,3.375,2.7357585785299112
CrystalFormer-alex20,formula_Eu3(NiSn)4_gen_output0_spg_217_217_struct_000012_spg217_relaxed.cif,-0.0008547418,-2.239754404338708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu3(NiSn)4_gen_output0_spg_217_217_struct_000012_spg217_relaxed.cif,-0.5115243,Eu3(NiSn)4_gen_output0_spg_217_217_struct_000012_spg217,6.181818181818182,1.6958871005616027
CrystalFormer-alex20,formula_ErAlAu2_gen_output0_spg_6_6_struct_000032_spg6_relaxed.cif,0.0006505959,-2.6645280129433515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErAlAu2_gen_output0_spg_6_6_struct_000032_spg6_relaxed.cif,-0.80029404,ErAlAu2_gen_output0_spg_6_6_struct_000032_spg6,5.0,4.123105625617661
CrystalFormer-alex20,formula_ErSe2_gen_output1_spg_156_156_struct_000046_spg156_relaxed.cif,1.000666,-0.5540392193927993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErSe2_gen_output1_spg_156_156_struct_000046_spg156_relaxed.cif,-1.9372606,ErSe2_gen_output1_spg_156_156_struct_000046_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_DyGa2Co_gen_output1_spg_11_11_struct_000042_spg11_relaxed.cif,-0.00062993914,-1.292676085879662e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyGa2Co_gen_output1_spg_11_11_struct_000042_spg11_relaxed.cif,-0.5532085,DyGa2Co_gen_output1_spg_11_11_struct_000042_spg11,5.25,1.299038105676658
CrystalFormer-alex20,formula_DyFeHC_gen_output0_spg_129_129_struct_000136_spg129_relaxed.cif,-0.0009933412,1.567359457062636e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyFeHC_gen_output0_spg_129_129_struct_000136_spg129_relaxed.cif,-0.49160826,DyFeHC_gen_output0_spg_129_129_struct_000136_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_Dy3Tl2Pd3_gen_output0_spg_193_193_struct_000071_spg193_relaxed.cif,-0.0015875846,-0.3579391081417188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3Tl2Pd3_gen_output0_spg_193_193_struct_000071_spg193_relaxed.cif,-0.705197,Dy3Tl2Pd3_gen_output0_spg_193_193_struct_000071_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Fe3TePdSe6_gen_output2_spg_187_187_struct_000042_spg187_relaxed.cif,9.946525e-05,-3.6136781443983166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3TePdSe6_gen_output2_spg_187_187_struct_000042_spg187_relaxed.cif,0.13547933,Fe3TePdSe6_gen_output2_spg_187_187_struct_000042_spg187,3.272727272727273,2.1358800226310417
CrystalFormer-alex20,formula_Eu2TlIn3_gen_output0_spg_157_157_struct_000017_spg157_relaxed.cif,-0.00027022883,-0.5212749863807201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2TlIn3_gen_output0_spg_157_157_struct_000017_spg157_relaxed.cif,-0.4452405,Eu2TlIn3_gen_output0_spg_157_157_struct_000017_spg157,8.0,2.23606797749979
CrystalFormer-alex20,formula_DyHf(FeO3)2_gen_output4_spg_1_1_struct_000000_spg1_relaxed.cif,1.0002362,-0.5394228407580103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyHf(FeO3)2_gen_output4_spg_1_1_struct_000000_spg1_relaxed.cif,-2.898062,DyHf(FeO3)2_gen_output4_spg_1_1_struct_000000_spg1,3.3,1.3453624047073711
CrystalFormer-alex20,formula_FePt4Rh3_gen_output1_spg_31_31_struct_000040_spg31_relaxed.cif,-0.0010919832,-9.786886944349557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FePt4Rh3_gen_output1_spg_31_31_struct_000040_spg31_relaxed.cif,-0.090953745,FePt4Rh3_gen_output1_spg_31_31_struct_000040_spg31,12.0,0.0
CrystalFormer-alex20,formula_DyErThSc_gen_output6_spg_216_216_struct_000076_spg216_relaxed.cif,-0.00077043474,-0.1067109093478269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyErThSc_gen_output6_spg_216_216_struct_000076_spg216_relaxed.cif,0.045449704,DyErThSc_gen_output6_spg_216_216_struct_000076_spg216,8.0,0.0
CrystalFormer-alex20,formula_DyPb2WO6_gen_output0_spg_14_14_struct_000121_spg14_relaxed.cif,0.99758077,-0.5842512950412588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyPb2WO6_gen_output0_spg_14_14_struct_000121_spg14_relaxed.cif,-2.3919253,DyPb2WO6_gen_output0_spg_14_14_struct_000121_spg14,2.6,2.0591260281974
CrystalFormer-alex20,formula_Dy2ZnGaO6_gen_output5_spg_14_14_struct_000009_spg14_relaxed.cif,0.99889433,-1.2829163470219152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2ZnGaO6_gen_output5_spg_14_14_struct_000009_spg14_relaxed.cif,-2.9525015,Dy2ZnGaO6_gen_output5_spg_14_14_struct_000009_spg14,3.2,1.5999999999999999
CrystalFormer-alex20,formula_EuNpIn2_gen_output0_spg_53_53_struct_000007_spg53_relaxed.cif,-0.00055365637,-8.055597976811728e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNpIn2_gen_output0_spg_53_53_struct_000007_spg53_relaxed.cif,-0.16873255,EuNpIn2_gen_output0_spg_53_53_struct_000007_spg53,12.0,0.0
CrystalFormer-alex20,formula_Dy5(HgIr)2_gen_output0_spg_64_64_struct_000009_spg64_relaxed.cif,-0.0014620125,5.1464613816971474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5(HgIr)2_gen_output0_spg_64_64_struct_000009_spg64_relaxed.cif,-0.6799178,Dy5(HgIr)2_gen_output0_spg_64_64_struct_000009_spg64,5.333333333333333,2.4944382578492945
CrystalFormer-alex20,formula_Dy4AsC2_gen_output12_spg_63_63_struct_000000_spg63_relaxed.cif,-0.0008462332,-6.250428913219817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4AsC2_gen_output12_spg_63_63_struct_000000_spg63_relaxed.cif,-0.687083,Dy4AsC2_gen_output12_spg_63_63_struct_000000_spg63,4.285714285714286,1.577908716741037
CrystalFormer-alex20,formula_Er3ScZn2_gen_output0_spg_26_26_struct_000032_spg26_relaxed.cif,-0.0020893738,-7.800862590792511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3ScZn2_gen_output0_spg_26_26_struct_000032_spg26_relaxed.cif,-0.24020883,Er3ScZn2_gen_output0_spg_26_26_struct_000032_spg26,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Eu2Au_gen_output0_spg_205_205_struct_000031_spg205_relaxed.cif,-0.00087079406,-6.302839416288703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2Au_gen_output0_spg_205_205_struct_000031_spg205_relaxed.cif,-0.6491299,Eu2Au_gen_output0_spg_205_205_struct_000031_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Er2Hg3Ru_gen_output0_spg_25_25_struct_000043_spg25_relaxed.cif,-0.00020357594,-0.7159887553944013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2Hg3Ru_gen_output0_spg_25_25_struct_000043_spg25_relaxed.cif,-0.34470534,Er2Hg3Ru_gen_output0_spg_25_25_struct_000043_spg25,4.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_EuPbBr3_gen_output0_spg_161_161_struct_000016_spg161_relaxed.cif,0.9955771,-0.492739881873985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuPbBr3_gen_output0_spg_161_161_struct_000016_spg161_relaxed.cif,-1.8895547,EuPbBr3_gen_output0_spg_161_161_struct_000016_spg161,5.0,1.2649110640673518
CrystalFormer-alex20,formula_DyEr(ScSe3)2_gen_output0_spg_146_146_struct_000120_spg146_relaxed.cif,1.0004501,-0.0081971280310791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyEr(ScSe3)2_gen_output0_spg_146_146_struct_000120_spg146_relaxed.cif,-2.0803297,DyEr(ScSe3)2_gen_output0_spg_146_146_struct_000120_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_ErBeOs_gen_output0_spg_109_109_struct_000187_spg109_relaxed.cif,-0.0010805279,-1.0658944157376258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErBeOs_gen_output0_spg_109_109_struct_000187_spg109_relaxed.cif,-0.34681052,ErBeOs_gen_output0_spg_109_109_struct_000187_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_FePRh_gen_output0_spg_131_131_struct_000039_spg131_relaxed.cif,-0.0011770986,-2.470382121001649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FePRh_gen_output0_spg_131_131_struct_000039_spg131_relaxed.cif,-0.50977254,FePRh_gen_output0_spg_131_131_struct_000039_spg131,8.0,0.0
CrystalFormer-alex20,formula_Er7Au3_gen_output0_spg_186_186_struct_000000_spg186_relaxed.cif,-0.0003938377,-0.0192167270119192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er7Au3_gen_output0_spg_186_186_struct_000000_spg186_relaxed.cif,-0.5483954,Er7Au3_gen_output0_spg_186_186_struct_000000_spg186,3.0,1.3416407864998738
CrystalFormer-alex20,formula_Dy4Ho4Er_gen_output2_spg_139_139_struct_000002_spg139_relaxed.cif,-0.00077694654,-0.3658533436545217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4Ho4Er_gen_output2_spg_139_139_struct_000002_spg139_relaxed.cif,0.016570821,Dy4Ho4Er_gen_output2_spg_139_139_struct_000002_spg139,12.0,0.0
CrystalFormer-alex20,formula_DyYZnCo_gen_output1_spg_38_38_struct_000039_spg38_relaxed.cif,-0.002186235,-0.0376347224960529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyYZnCo_gen_output1_spg_38_38_struct_000039_spg38_relaxed.cif,-0.28042933,DyYZnCo_gen_output1_spg_38_38_struct_000039_spg38,4.5,2.5
CrystalFormer-alex20,formula_Er7Cu3_gen_output0_spg_186_186_struct_000002_spg186_relaxed.cif,0.0005010031,-0.0061388041699767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er7Cu3_gen_output0_spg_186_186_struct_000002_spg186_relaxed.cif,-0.14863992,Er7Cu3_gen_output0_spg_186_186_struct_000002_spg186,3.6,1.624807680927192
CrystalFormer-alex20,formula_EuScRh2_gen_output32_spg_225_225_struct_000046_spg225_relaxed.cif,-0.0017470904,-0.6107638594970346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuScRh2_gen_output32_spg_225_225_struct_000046_spg225_relaxed.cif,-0.665501,EuScRh2_gen_output32_spg_225_225_struct_000046_spg225,8.0,0.0
CrystalFormer-alex20,formula_Dy4OsPb_gen_output7_spg_15_15_struct_000007_spg15_relaxed.cif,7.402897e-05,-0.3452404991320935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4OsPb_gen_output7_spg_15_15_struct_000007_spg15_relaxed.cif,-0.41255167,Dy4OsPb_gen_output7_spg_15_15_struct_000007_spg15,4.333333333333333,3.34995854037363
CrystalFormer-alex20,formula_Fe5GeAsP_gen_output0_spg_152_152_struct_000032_spg152_relaxed.cif,0.00014929846,-3.135640094443425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe5GeAsP_gen_output0_spg_152_152_struct_000032_spg152_relaxed.cif,0.12260297,Fe5GeAsP_gen_output0_spg_152_152_struct_000032_spg152,5.0,1.6583123951777
CrystalFormer-alex20,formula_ErTm3Cd2_gen_output0_spg_26_26_struct_000008_spg26_relaxed.cif,-0.000406079,-4.81553258013627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErTm3Cd2_gen_output0_spg_26_26_struct_000008_spg26_relaxed.cif,-0.18815269,ErTm3Cd2_gen_output0_spg_26_26_struct_000008_spg26,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_EuNpS2_gen_output14_spg_194_194_struct_000077_spg194_relaxed.cif,-0.0010507852,-1.0039713271810672e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNpS2_gen_output14_spg_194_194_struct_000077_spg194_relaxed.cif,-1.9328116,EuNpS2_gen_output14_spg_194_194_struct_000077_spg194,6.0,0.0
CrystalFormer-alex20,formula_Dy3Ho3Er_gen_output0_spg_176_176_struct_000107_spg176_relaxed.cif,-0.0008519739,-0.2908404068168453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3Ho3Er_gen_output0_spg_176_176_struct_000107_spg176_relaxed.cif,0.018343508,Dy3Ho3Er_gen_output0_spg_176_176_struct_000107_spg176,12.0,0.0
CrystalFormer-alex20,formula_FeGe(As2P)2_gen_output0_spg_180_180_struct_000031_spg180_relaxed.cif,0.00261062,-5.789980613925277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeGe(As2P)2_gen_output0_spg_180_180_struct_000031_spg180_relaxed.cif,0.4728994,FeGe(As2P)2_gen_output0_spg_180_180_struct_000031_spg180,1.5,1.0
CrystalFormer-alex20,formula_Fe2Co5OsRh6_gen_output0_spg_3_3_struct_000054_spg3_relaxed.cif,-0.0016148053,-2.4041518268014204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2Co5OsRh6_gen_output0_spg_3_3_struct_000054_spg3_relaxed.cif,0.30122584,Fe2Co5OsRh6_gen_output0_spg_3_3_struct_000054_spg3,5.214285714285714,2.0763488362498044
CrystalFormer-alex20,formula_Dy2SbPt2_gen_output3_spg_127_127_struct_000047_spg127_relaxed.cif,-0.0007952638,-8.950637443731399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2SbPt2_gen_output3_spg_127_127_struct_000047_spg127_relaxed.cif,-1.1930566,Dy2SbPt2_gen_output3_spg_127_127_struct_000047_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_ErFeF6_gen_output0_spg_84_84_struct_000002_spg84_relaxed.cif,0.99966884,-1.2780948538842911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErFeF6_gen_output0_spg_84_84_struct_000002_spg84_relaxed.cif,-3.4714358,ErFeF6_gen_output0_spg_84_84_struct_000002_spg84,2.0,1.8027756377319946
CrystalFormer-alex20,formula_ErFeCo2_gen_output0_spg_194_194_struct_000159_spg194_relaxed.cif,-0.0018675216,-8.281358084404398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErFeCo2_gen_output0_spg_194_194_struct_000159_spg194_relaxed.cif,-0.18186985,ErFeCo2_gen_output0_spg_194_194_struct_000159_spg194,6.5,0.8660254037844386
CrystalFormer-alex20,formula_ErAsRh_gen_output1_spg_189_189_struct_000029_spg189_relaxed.cif,-0.001098197,-5.93316319098953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErAsRh_gen_output1_spg_189_189_struct_000029_spg189_relaxed.cif,-1.1563078,ErAsRh_gen_output1_spg_189_189_struct_000029_spg189,6.666666666666667,2.0548046676563256
CrystalFormer-alex20,formula_Fe(GeSe2)2_gen_output0_spg_111_111_struct_000044_spg111_relaxed.cif,0.00033400208,-0.3617012328897486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe(GeSe2)2_gen_output0_spg_111_111_struct_000044_spg111_relaxed.cif,-0.09984089,Fe(GeSe2)2_gen_output0_spg_111_111_struct_000044_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_DyScZnNi_gen_output3_spg_38_38_struct_000052_spg38_relaxed.cif,-0.001884982,-0.0947208633593642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyScZnNi_gen_output3_spg_38_38_struct_000052_spg38_relaxed.cif,-0.40897036,DyScZnNi_gen_output3_spg_38_38_struct_000052_spg38,5.75,1.0897247358851685
CrystalFormer-alex20,formula_Fe3(IrRh)4_gen_output0_spg_1_1_struct_000073_spg1_relaxed.cif,-0.00055022165,-0.0690618342344925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3(IrRh)4_gen_output0_spg_1_1_struct_000073_spg1_relaxed.cif,-0.04753439,Fe3(IrRh)4_gen_output0_spg_1_1_struct_000073_spg1,9.363636363636363,2.67217062849074
CrystalFormer-alex20,formula_FeCu3Se4_gen_output0_spg_215_215_struct_000002_spg215_relaxed.cif,0.005025018,-1.026051522231608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeCu3Se4_gen_output0_spg_215_215_struct_000002_spg215_relaxed.cif,-0.48847815,FeCu3Se4_gen_output0_spg_215_215_struct_000002_spg215,4.0,0.0
CrystalFormer-alex20,formula_Dy3(MgPd)4_gen_output0_spg_71_71_struct_000024_spg71_relaxed.cif,-0.0009829625,-1.210703959692195e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3(MgPd)4_gen_output0_spg_71_71_struct_000024_spg71_relaxed.cif,-0.67307436,Dy3(MgPd)4_gen_output0_spg_71_71_struct_000024_spg71,4.7272727272727275,1.9582417480489105
CrystalFormer-alex20,formula_Er5Tc2Pb_gen_output2_spg_140_140_struct_000068_spg140_relaxed.cif,0.00028835237,-1.362638577390319e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er5Tc2Pb_gen_output2_spg_140_140_struct_000068_spg140_relaxed.cif,-0.28856647,Er5Tc2Pb_gen_output2_spg_140_140_struct_000068_spg140,3.5,2.6457513110645907
CrystalFormer-alex20,formula_Er3ZnIn8_gen_output1_spg_160_160_struct_000033_spg160_relaxed.cif,-0.00056402385,-1.233090583256674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3ZnIn8_gen_output1_spg_160_160_struct_000033_spg160_relaxed.cif,-0.236837,Er3ZnIn8_gen_output1_spg_160_160_struct_000033_spg160,8.25,4.02336923485777
CrystalFormer-alex20,formula_Er6In3Fe_gen_output1_spg_11_11_struct_000002_spg11_relaxed.cif,-0.0009862073,-1.069761368361591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er6In3Fe_gen_output1_spg_11_11_struct_000002_spg11_relaxed.cif,-0.29053998,Er6In3Fe_gen_output1_spg_11_11_struct_000002_spg11,5.3,3.848376280978772
CrystalFormer-alex20,formula_Eu2Ir_gen_output0_spg_205_205_struct_000020_spg205_relaxed.cif,-0.0013797358,-0.9792624119704476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2Ir_gen_output0_spg_205_205_struct_000020_spg205_relaxed.cif,-0.4800695,Eu2Ir_gen_output0_spg_205_205_struct_000020_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Dy5(TlRh)2_gen_output0_spg_64_64_struct_000027_spg64_relaxed.cif,-0.00036279857,-0.6617820098207114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5(TlRh)2_gen_output0_spg_64_64_struct_000027_spg64_relaxed.cif,-0.62952566,Dy5(TlRh)2_gen_output0_spg_64_64_struct_000027_spg64,5.111111111111111,2.3778816176702997
CrystalFormer-alex20,formula_EuIrO2_gen_output2_spg_62_62_struct_000079_spg62_relaxed.cif,-0.0020432323,-1.635157858407284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuIrO2_gen_output2_spg_62_62_struct_000079_spg62_relaxed.cif,-1.9906032,EuIrO2_gen_output2_spg_62_62_struct_000079_spg62,3.0,1.0
CrystalFormer-alex20,formula_Er4P3_gen_output0_spg_220_220_struct_000056_spg220_relaxed.cif,1.0051303,-8.598885387664114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4P3_gen_output0_spg_220_220_struct_000056_spg220_relaxed.cif,-1.4058145,Er4P3_gen_output0_spg_220_220_struct_000056_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_DyYTh2N6_gen_output0_spg_146_146_struct_000154_spg146_relaxed.cif,1.0057887,1.1577407252997929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyYTh2N6_gen_output0_spg_146_146_struct_000154_spg146_relaxed.cif,-1.6488113,DyYTh2N6_gen_output0_spg_146_146_struct_000154_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Fe(OsS2)2_gen_output1_spg_227_227_struct_000021_spg227_relaxed.cif,-0.0018836148,-3.297920029951538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe(OsS2)2_gen_output1_spg_227_227_struct_000021_spg227_relaxed.cif,-0.7035744,Fe(OsS2)2_gen_output1_spg_227_227_struct_000021_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_FeH2_gen_output0_spg_141_141_struct_000151_spg141_relaxed.cif,-0.0010912046,-9.0872745032355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeH2_gen_output0_spg_141_141_struct_000151_spg141_relaxed.cif,0.01813744,FeH2_gen_output0_spg_141_141_struct_000151_spg141,4.0,0.0
CrystalFormer-alex20,formula_DyTmIr_gen_output6_spg_189_189_struct_000057_spg189_relaxed.cif,-0.00070387125,-0.7807502102824962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTmIr_gen_output6_spg_189_189_struct_000057_spg189_relaxed.cif,-0.76113784,DyTmIr_gen_output6_spg_189_189_struct_000057_spg189,5.333333333333333,2.0548046676563256
CrystalFormer-alex20,formula_EuNpTe4_gen_output0_spg_125_125_struct_000020_spg125_relaxed.cif,0.00035117567,5.49524405683201e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNpTe4_gen_output0_spg_125_125_struct_000020_spg125_relaxed.cif,-1.0495816,EuNpTe4_gen_output0_spg_125_125_struct_000020_spg125,6.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_FeRh7_gen_output0_spg_51_51_struct_000030_spg51_relaxed.cif,-0.0022277273,-1.1822401866802773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeRh7_gen_output0_spg_51_51_struct_000030_spg51_relaxed.cif,-0.025144726,FeRh7_gen_output0_spg_51_51_struct_000030_spg51,12.0,0.0
CrystalFormer-alex20,formula_Dy4Ho4Er5_gen_output0_spg_87_87_struct_000000_spg87_relaxed.cif,-0.0008301139,-0.5247368245023912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4Ho4Er5_gen_output0_spg_87_87_struct_000000_spg87_relaxed.cif,0.016876057,Dy4Ho4Er5_gen_output0_spg_87_87_struct_000000_spg87,12.0,0.0
CrystalFormer-alex20,formula_Fe3Cu2_gen_output0_spg_83_83_struct_000006_spg83_relaxed.cif,-0.00024419278,4.37142713888631e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3Cu2_gen_output0_spg_83_83_struct_000006_spg83_relaxed.cif,0.039320588,Fe3Cu2_gen_output0_spg_83_83_struct_000006_spg83,12.0,0.0
CrystalFormer-alex20,formula_Fe2Os_gen_output0_spg_141_141_struct_000103_spg141_relaxed.cif,-0.0012726523,-1.6939567094969965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2Os_gen_output0_spg_141_141_struct_000103_spg141_relaxed.cif,0.009823203,Fe2Os_gen_output0_spg_141_141_struct_000103_spg141,12.0,0.0
CrystalFormer-alex20,formula_EuAlO3_gen_output16_spg_62_62_struct_000063_spg62_relaxed.cif,-0.002265621,-2.85737199612843e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuAlO3_gen_output16_spg_62_62_struct_000063_spg62_relaxed.cif,-3.3496597,EuAlO3_gen_output16_spg_62_62_struct_000063_spg62,4.0,2.5298221281347035
CrystalFormer-alex20,formula_Fe3Pt4Rh_gen_output0_spg_31_31_struct_000062_spg31_relaxed.cif,-0.0005786605,-0.0330339457794536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3Pt4Rh_gen_output0_spg_31_31_struct_000062_spg31_relaxed.cif,-0.16601728,Fe3Pt4Rh_gen_output0_spg_31_31_struct_000062_spg31,12.0,0.0
CrystalFormer-alex20,formula_ErNp(PbO3)2_gen_output2_spg_14_14_struct_000029_spg14_relaxed.cif,0.9999349,-2.7886143380007816e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErNp(PbO3)2_gen_output2_spg_14_14_struct_000029_spg14_relaxed.cif,-2.867632,ErNp(PbO3)2_gen_output2_spg_14_14_struct_000029_spg14,3.0,1.5491933384829668
CrystalFormer-alex20,formula_DySc2Zn_gen_output0_spg_99_99_struct_000043_spg99_relaxed.cif,-0.002172593,-0.0349230826168445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DySc2Zn_gen_output0_spg_99_99_struct_000043_spg99_relaxed.cif,-0.15721008,DySc2Zn_gen_output0_spg_99_99_struct_000043_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_DyErSn_gen_output3_spg_129_129_struct_000041_spg129_relaxed.cif,-7.3611736e-05,-6.920180662693875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyErSn_gen_output3_spg_129_129_struct_000041_spg129_relaxed.cif,-0.6400534,DyErSn_gen_output3_spg_129_129_struct_000041_spg129,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_Er4AlZn3_gen_output0_spg_25_25_struct_000005_spg25_relaxed.cif,-0.0009327382,-0.0445805085223983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4AlZn3_gen_output0_spg_25_25_struct_000005_spg25_relaxed.cif,-0.36823612,Er4AlZn3_gen_output0_spg_25_25_struct_000005_spg25,4.5,2.5
CrystalFormer-alex20,formula_Er(SiRh)2_gen_output0_spg_115_115_struct_000018_spg115_relaxed.cif,-3.7435442e-05,5.486866547839992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er(SiRh)2_gen_output0_spg_115_115_struct_000018_spg115_relaxed.cif,-1.098731,Er(SiRh)2_gen_output0_spg_115_115_struct_000018_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Dy4Th3Co2_gen_output0_spg_12_12_struct_000138_spg12_relaxed.cif,-4.190579e-05,-0.0354168037806545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4Th3Co2_gen_output0_spg_12_12_struct_000138_spg12_relaxed.cif,-0.2026219,Dy4Th3Co2_gen_output0_spg_12_12_struct_000138_spg12,5.555555555555555,4.2716406192757965
CrystalFormer-alex20,formula_ErMnInSi2_gen_output0_spg_119_119_struct_000280_spg119_relaxed.cif,-0.00047359616,-0.0647049988905653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErMnInSi2_gen_output0_spg_119_119_struct_000280_spg119_relaxed.cif,-0.35158095,ErMnInSi2_gen_output0_spg_119_119_struct_000280_spg119,5.2,3.4292856398964493
CrystalFormer-alex20,formula_DyAlS3_gen_output0_spg_40_40_struct_000000_spg40_relaxed.cif,1.0001379,-0.2635409324915775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyAlS3_gen_output0_spg_40_40_struct_000000_spg40_relaxed.cif,-1.9451593,DyAlS3_gen_output0_spg_40_40_struct_000000_spg40,2.8,1.9390719429665315
CrystalFormer-alex20,formula_Er2Tc3Ge4_gen_output0_spg_14_14_struct_000143_spg14_relaxed.cif,-2.2426248e-05,-1.1836981116501166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2Tc3Ge4_gen_output0_spg_14_14_struct_000143_spg14_relaxed.cif,-0.5179851,Er2Tc3Ge4_gen_output0_spg_14_14_struct_000143_spg14,6.0,1.1547005383792515
CrystalFormer-alex20,formula_EuYOs4_gen_output5_spg_216_216_struct_000015_spg216_relaxed.cif,-0.0018381402,-0.3336842936167892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuYOs4_gen_output5_spg_216_216_struct_000015_spg216_relaxed.cif,-0.10881798,EuYOs4_gen_output5_spg_216_216_struct_000015_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Er2B2Ru5W_gen_output3_spg_127_127_struct_000001_spg127_relaxed.cif,-0.00047630072,-1.5380672210031598e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2B2Ru5W_gen_output3_spg_127_127_struct_000001_spg127_relaxed.cif,-0.45752084,Er2B2Ru5W_gen_output3_spg_127_127_struct_000001_spg127,6.2,4.833218389437829
CrystalFormer-alex20,formula_DyTlCl_gen_output8_spg_63_63_struct_000092_spg63_relaxed.cif,-0.0009506792,-0.1068692677975039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTlCl_gen_output8_spg_63_63_struct_000092_spg63_relaxed.cif,-1.478386,DyTlCl_gen_output8_spg_63_63_struct_000092_spg63,4.0,1.4142135623730951
CrystalFormer-alex20,formula_DyAsIr_gen_output0_spg_109_109_struct_000177_spg109_relaxed.cif,-0.0012892038,-5.227115917617876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyAsIr_gen_output0_spg_109_109_struct_000177_spg109_relaxed.cif,-1.0421368,DyAsIr_gen_output0_spg_109_109_struct_000177_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Dy3TcTe_gen_output3_spg_11_11_struct_000031_spg11_relaxed.cif,-0.0010400154,-6.323315211676713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3TcTe_gen_output3_spg_11_11_struct_000031_spg11_relaxed.cif,-0.7350352,Dy3TcTe_gen_output3_spg_11_11_struct_000031_spg11,4.4,2.2449944320643644
CrystalFormer-alex20,formula_DyCoP_gen_output0_spg_198_198_struct_000089_spg198_relaxed.cif,-0.0013631657,-0.0351448788900256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyCoP_gen_output0_spg_198_198_struct_000089_spg198_relaxed.cif,-1.1177986,DyCoP_gen_output0_spg_198_198_struct_000089_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_ErNpCS_gen_output1_spg_160_160_struct_000082_spg160_relaxed.cif,-0.0010601729,-0.1120072497095902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErNpCS_gen_output1_spg_160_160_struct_000082_spg160_relaxed.cif,-1.1235719,ErNpCS_gen_output1_spg_160_160_struct_000082_spg160,4.5,1.5
CrystalFormer-alex20,formula_Fe2PtRh_gen_output0_spg_59_59_struct_000061_spg59_relaxed.cif,-0.00050304085,-6.38791554531311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2PtRh_gen_output0_spg_59_59_struct_000061_spg59_relaxed.cif,-0.14463037,Fe2PtRh_gen_output0_spg_59_59_struct_000061_spg59,12.0,0.0
CrystalFormer-alex20,formula_Fe2Se2S2Br_gen_output0_spg_13_13_struct_000092_spg13_relaxed.cif,-0.0010197572,-0.1185151839903775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2Se2S2Br_gen_output0_spg_13_13_struct_000092_spg13_relaxed.cif,-0.60260725,Fe2Se2S2Br_gen_output0_spg_13_13_struct_000092_spg13,3.142857142857143,1.2453996981544782
CrystalFormer-alex20,formula_Er2Pt5Au_gen_output0_spg_55_55_struct_000009_spg55_relaxed.cif,-0.0009441003,-7.034477575748476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2Pt5Au_gen_output0_spg_55_55_struct_000009_spg55_relaxed.cif,-1.00346,Er2Pt5Au_gen_output0_spg_55_55_struct_000009_spg55,12.0,0.0
CrystalFormer-alex20,formula_Fe2IrO4_gen_output0_spg_141_141_struct_000146_spg141_relaxed.cif,0.0018360615,-6.628263976130972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2IrO4_gen_output0_spg_141_141_struct_000146_spg141_relaxed.cif,-1.5415874,Fe2IrO4_gen_output0_spg_141_141_struct_000146_spg141,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_DyY3_gen_output1_spg_25_25_struct_000044_spg25_relaxed.cif,-0.00086236745,-0.2010807898177012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyY3_gen_output1_spg_25_25_struct_000044_spg25_relaxed.cif,0.014742985,DyY3_gen_output1_spg_25_25_struct_000044_spg25,12.0,0.0
CrystalFormer-alex20,formula_Dy2TlPd2_gen_output2_spg_127_127_struct_000038_spg127_relaxed.cif,-0.0010908619,-4.33306621173588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2TlPd2_gen_output2_spg_127_127_struct_000038_spg127_relaxed.cif,-0.79430664,Dy2TlPd2_gen_output2_spg_127_127_struct_000038_spg127,6.0,1.0954451150103321
CrystalFormer-alex20,formula_DyTh3Ge4_gen_output0_spg_13_13_struct_000013_spg13_relaxed.cif,-0.00029747188,-8.180535053577139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTh3Ge4_gen_output0_spg_13_13_struct_000013_spg13_relaxed.cif,-0.77007794,DyTh3Ge4_gen_output0_spg_13_13_struct_000013_spg13,6.0,0.0
CrystalFormer-alex20,formula_Eu3Bi4Au3_gen_output0_spg_220_220_struct_000026_spg220_relaxed.cif,-0.00033828244,-9.306462474164453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu3Bi4Au3_gen_output0_spg_220_220_struct_000026_spg220_relaxed.cif,-0.721516,Eu3Bi4Au3_gen_output0_spg_220_220_struct_000026_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Er(Zn2Au)2_gen_output0_spg_136_136_struct_000127_spg136_relaxed.cif,-0.0012808368,-8.045396421914643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er(Zn2Au)2_gen_output0_spg_136_136_struct_000127_spg136_relaxed.cif,-0.4529875,Er(Zn2Au)2_gen_output0_spg_136_136_struct_000127_spg136,8.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_Dy2SbH2_gen_output0_spg_139_139_struct_000049_spg139_relaxed.cif,-0.00088693947,-2.689803883223053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2SbH2_gen_output0_spg_139_139_struct_000049_spg139_relaxed.cif,-1.2651566,Dy2SbH2_gen_output0_spg_139_139_struct_000049_spg139,6.4,4.8
CrystalFormer-alex20,formula_Dy4ErS4_gen_output1_spg_87_87_struct_000017_spg87_relaxed.cif,-0.0015999451,-1.1137860548273822e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4ErS4_gen_output1_spg_87_87_struct_000017_spg87_relaxed.cif,-2.0538118,Dy4ErS4_gen_output1_spg_87_87_struct_000017_spg87,5.333333333333333,0.6666666666666666
CrystalFormer-alex20,formula_Fe3Rh_gen_output0_spg_25_25_struct_000084_spg25_relaxed.cif,-0.0008050427,-1.5219771265355864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3Rh_gen_output0_spg_25_25_struct_000084_spg25_relaxed.cif,-0.02122727,Fe3Rh_gen_output0_spg_25_25_struct_000084_spg25,8.0,0.0
CrystalFormer-alex20,formula_DyTm2CoO6_gen_output0_spg_146_146_struct_000175_spg146_relaxed.cif,0.99923944,-0.0532714590702408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTm2CoO6_gen_output0_spg_146_146_struct_000175_spg146_relaxed.cif,-3.3268292,DyTm2CoO6_gen_output0_spg_146_146_struct_000175_spg146,3.3,2.2383029285599387
CrystalFormer-alex20,formula_DyCuSe2_gen_output0_spg_113_113_struct_000038_spg113_relaxed.cif,1.0009065,-9.838878760863369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyCuSe2_gen_output0_spg_113_113_struct_000038_spg113_relaxed.cif,-1.2106009,DyCuSe2_gen_output0_spg_113_113_struct_000038_spg113,4.5,0.8660254037844386
CrystalFormer-alex20,formula_Dy3CdN_gen_output1_spg_221_221_struct_000005_spg221_relaxed.cif,-0.0021132529,-6.423238799122194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3CdN_gen_output1_spg_221_221_struct_000005_spg221_relaxed.cif,-0.9208623,Dy3CdN_gen_output1_spg_221_221_struct_000005_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Eu3Tl_gen_output0_spg_223_223_struct_000058_spg223_relaxed.cif,-0.0023615062,-6.5136924172966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu3Tl_gen_output0_spg_223_223_struct_000058_spg223_relaxed.cif,-0.21899308,Eu3Tl_gen_output0_spg_223_223_struct_000058_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_FePd4_gen_output0_spg_128_128_struct_000029_spg128_relaxed.cif,7.8231096e-08,-2.580481466083949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FePd4_gen_output0_spg_128_128_struct_000029_spg128_relaxed.cif,0.33200184,FePd4_gen_output0_spg_128_128_struct_000029_spg128,5.6,0.7999999999999999
CrystalFormer-alex20,formula_Fe5(CoCu)2_gen_output0_spg_66_66_struct_000014_spg66_relaxed.cif,-0.00067460537,-2.175233551527682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe5(CoCu)2_gen_output0_spg_66_66_struct_000014_spg66_relaxed.cif,0.048761904,Fe5(CoCu)2_gen_output0_spg_66_66_struct_000014_spg66,5.333333333333333,1.414213562373095
CrystalFormer-alex20,formula_Dy3HoEr4_gen_output0_spg_31_31_struct_000011_spg31_relaxed.cif,-0.0008056499,-0.3539591111124927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3HoEr4_gen_output0_spg_31_31_struct_000011_spg31_relaxed.cif,0.01809074,Dy3HoEr4_gen_output0_spg_31_31_struct_000011_spg31,12.0,0.0
CrystalFormer-alex20,formula_EuCo3B2_gen_output1_spg_191_191_struct_000063_spg191_relaxed.cif,-0.0010573454,-8.498872291491016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuCo3B2_gen_output1_spg_191_191_struct_000063_spg191_relaxed.cif,-0.3614239,EuCo3B2_gen_output1_spg_191_191_struct_000063_spg191,7.333333333333333,5.734883511361751
CrystalFormer-alex20,formula_ErMgSc_gen_output1_spg_107_107_struct_000030_spg107_relaxed.cif,-0.00083006173,-8.966806336944216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErMgSc_gen_output1_spg_107_107_struct_000030_spg107_relaxed.cif,0.020580724,ErMgSc_gen_output1_spg_107_107_struct_000030_spg107,12.0,0.0
CrystalFormer-alex20,formula_Dy4ErAu_gen_output2_spg_15_15_struct_000014_spg15_relaxed.cif,-0.0007837564,-6.147212885905688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4ErAu_gen_output2_spg_15_15_struct_000014_spg15_relaxed.cif,-0.29066348,Dy4ErAu_gen_output2_spg_15_15_struct_000014_spg15,4.0,2.7688746209726918
CrystalFormer-alex20,formula_ErCuS2_gen_output5_spg_14_14_struct_000073_spg14_relaxed.cif,1.0018806,-1.7757725432343214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErCuS2_gen_output5_spg_14_14_struct_000073_spg14_relaxed.cif,-1.6531892,ErCuS2_gen_output5_spg_14_14_struct_000073_spg14,3.0,1.8708286933869707
CrystalFormer-alex20,formula_Dy2ZnSi2Rh5_gen_output2_spg_127_127_struct_000000_spg127_relaxed.cif,-0.001197584,2.5394460289537805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2ZnSi2Rh5_gen_output2_spg_127_127_struct_000000_spg127_relaxed.cif,-0.9642317,Dy2ZnSi2Rh5_gen_output2_spg_127_127_struct_000000_spg127,4.2,2.039607805437114
CrystalFormer-alex20,formula_EuIO4_gen_output0_spg_88_88_struct_000036_spg88_relaxed.cif,-0.0019215457,-5.521682780706107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuIO4_gen_output0_spg_88_88_struct_000036_spg88_relaxed.cif,-1.9658334,EuIO4_gen_output0_spg_88_88_struct_000036_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Er4Ga12Fe_gen_output1_spg_229_229_struct_000005_spg229_relaxed.cif,-0.0010127202,6.559317857583475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4Ga12Fe_gen_output1_spg_229_229_struct_000005_spg229_relaxed.cif,-0.51307654,Er4Ga12Fe_gen_output1_spg_229_229_struct_000005_spg229,7.764705882352941,5.185153146126827
CrystalFormer-alex20,formula_FePO_gen_output0_spg_19_19_struct_000090_spg19_relaxed.cif,0.088221334,-0.3027665542482416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FePO_gen_output0_spg_19_19_struct_000090_spg19_relaxed.cif,-0.573299,FePO_gen_output0_spg_19_19_struct_000090_spg19,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Dy5YSb4_gen_output4_spg_38_38_struct_000053_spg38_relaxed.cif,-0.001662828,-0.478605320538303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5YSb4_gen_output4_spg_38_38_struct_000053_spg38_relaxed.cif,-1.0196533,Dy5YSb4_gen_output4_spg_38_38_struct_000053_spg38,6.0,2.23606797749979
CrystalFormer-alex20,formula_Dy7Pt3_gen_output2_spg_186_186_struct_000000_spg186_relaxed.cif,-0.0011520348,-0.002735293171078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy7Pt3_gen_output2_spg_186_186_struct_000000_spg186_relaxed.cif,-0.84967875,Dy7Pt3_gen_output2_spg_186_186_struct_000000_spg186,3.6,1.624807680927192
CrystalFormer-alex20,formula_ErFe5P3_gen_output10_spg_63_63_struct_000012_spg63_relaxed.cif,0.000811778,-2.750784554416528e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErFe5P3_gen_output10_spg_63_63_struct_000012_spg63_relaxed.cif,-0.74525845,ErFe5P3_gen_output10_spg_63_63_struct_000012_spg63,6.444444444444445,2.165954298846437
CrystalFormer-alex20,formula_ErGeAu_gen_output4_spg_194_194_struct_000052_spg194_relaxed.cif,0.00037948787,-2.979880600716052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErGeAu_gen_output4_spg_194_194_struct_000052_spg194_relaxed.cif,-0.8020028,ErGeAu_gen_output4_spg_194_194_struct_000052_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_DyYMg2_gen_output2_spg_123_123_struct_000034_spg123_relaxed.cif,-0.00060037524,-0.1675635429269582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyYMg2_gen_output2_spg_123_123_struct_000034_spg123_relaxed.cif,-0.0763378,DyYMg2_gen_output2_spg_123_123_struct_000034_spg123,8.0,0.0
CrystalFormer-alex20,formula_FeGe_gen_output0_spg_198_198_struct_000145_spg198_relaxed.cif,-0.0004040189,-1.629346100722062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeGe_gen_output0_spg_198_198_struct_000145_spg198_relaxed.cif,-0.017213717,FeGe_gen_output0_spg_198_198_struct_000145_spg198,7.0,0.0
CrystalFormer-alex20,formula_Fe3HgO4_gen_output0_spg_223_223_struct_000068_spg223_relaxed.cif,-0.0018045641,-2.482487793914817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3HgO4_gen_output0_spg_223_223_struct_000068_spg223_relaxed.cif,-1.1199999,Fe3HgO4_gen_output0_spg_223_223_struct_000068_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_FeS4_gen_output0_spg_215_215_struct_000044_spg215_relaxed.cif,0.0016468205,-4.893886928148212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeS4_gen_output0_spg_215_215_struct_000044_spg215_relaxed.cif,-0.17803492,FeS4_gen_output0_spg_215_215_struct_000044_spg215,2.8,0.9797958971132711
CrystalFormer-alex20,formula_EuNpPa_gen_output0_spg_156_156_struct_000065_spg156_relaxed.cif,-0.00022726133,-0.3371289763777845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNpPa_gen_output0_spg_156_156_struct_000065_spg156_relaxed.cif,0.2793275,EuNpPa_gen_output0_spg_156_156_struct_000065_spg156,10.0,1.4142135623730951
CrystalFormer-alex20,formula_DyCuPt3_gen_output0_spg_127_127_struct_000140_spg127_relaxed.cif,-0.0011053346,-4.456328334064705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyCuPt3_gen_output0_spg_127_127_struct_000140_spg127_relaxed.cif,-0.80091894,DyCuPt3_gen_output0_spg_127_127_struct_000140_spg127,6.0,1.7888543819998317
CrystalFormer-alex20,formula_EuIrF6_gen_output1_spg_148_148_struct_000056_spg148_relaxed.cif,0.00092012435,1.0778069842823032e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuIrF6_gen_output1_spg_148_148_struct_000056_spg148_relaxed.cif,-2.8504407,EuIrF6_gen_output1_spg_148_148_struct_000056_spg148,2.25,2.165063509461097
CrystalFormer-alex20,formula_Er3Ni4_gen_output1_spg_220_220_struct_000028_spg220_relaxed.cif,-0.00067631155,-1.0797336120756948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3Ni4_gen_output1_spg_220_220_struct_000028_spg220_relaxed.cif,-0.39995903,Er3Ni4_gen_output1_spg_220_220_struct_000028_spg220,8.571428571428571,0.49487165930539345
CrystalFormer-alex20,formula_ErTh3Sc4_gen_output0_spg_31_31_struct_000013_spg31_relaxed.cif,-0.00046939403,-0.0096702483554232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErTh3Sc4_gen_output0_spg_31_31_struct_000013_spg31_relaxed.cif,0.019133568,ErTh3Sc4_gen_output0_spg_31_31_struct_000013_spg31,12.0,0.0
CrystalFormer-alex20,formula_Fe5HgH2_gen_output3_spg_140_140_struct_000063_spg140_relaxed.cif,-0.0018640868,-1.3222799534937535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe5HgH2_gen_output3_spg_140_140_struct_000063_spg140_relaxed.cif,0.08224122,Fe5HgH2_gen_output3_spg_140_140_struct_000063_spg140,3.0,2.345207879911715
CrystalFormer-alex20,formula_Er2Ge4Pt3_gen_output0_spg_64_64_struct_000068_spg64_relaxed.cif,-0.00039135292,-1.655422081711532e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2Ge4Pt3_gen_output0_spg_64_64_struct_000068_spg64_relaxed.cif,-0.86215115,Er2Ge4Pt3_gen_output0_spg_64_64_struct_000068_spg64,6.222222222222222,3.2241373618993125
CrystalFormer-alex20,formula_Fe2HgO4_gen_output0_spg_122_122_struct_000288_spg122_relaxed.cif,0.99874735,-4.474511340675932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2HgO4_gen_output0_spg_122_122_struct_000288_spg122_relaxed.cif,-1.3141755,Fe2HgO4_gen_output0_spg_122_122_struct_000288_spg122,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Er6Sc2Pt_gen_output0_spg_58_58_struct_000000_spg58_relaxed.cif,-0.0012442656,3.821331361941572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er6Sc2Pt_gen_output0_spg_58_58_struct_000000_spg58_relaxed.cif,-0.287746,Er6Sc2Pt_gen_output0_spg_58_58_struct_000000_spg58,5.111111111111111,2.078698548207745
CrystalFormer-alex20,formula_FeSeS3_gen_output0_spg_176_176_struct_000183_spg176_relaxed.cif,0.0024877451,-2.415437196924793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSeS3_gen_output0_spg_176_176_struct_000183_spg176_relaxed.cif,-0.46721983,FeSeS3_gen_output0_spg_176_176_struct_000183_spg176,3.6,1.2
CrystalFormer-alex20,formula_Dy2SeN_gen_output9_spg_194_194_struct_000031_spg194_relaxed.cif,-0.00042893738,-1.169866362915857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2SeN_gen_output9_spg_194_194_struct_000031_spg194_relaxed.cif,-1.9240776,Dy2SeN_gen_output9_spg_194_194_struct_000031_spg194,4.5,1.5
CrystalFormer-alex20,formula_EuIO_gen_output0_spg_70_70_struct_000067_spg70_relaxed.cif,-0.001289431,-2.300957103479057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuIO_gen_output0_spg_70_70_struct_000067_spg70_relaxed.cif,-2.3605921,EuIO_gen_output0_spg_70_70_struct_000067_spg70,4.0,2.8284271247461903
CrystalFormer-alex20,formula_Fe(BRh)2_gen_output1_spg_70_70_struct_000015_spg70_relaxed.cif,-0.0008609742,-4.141694992743982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe(BRh)2_gen_output1_spg_70_70_struct_000015_spg70_relaxed.cif,-0.30041406,Fe(BRh)2_gen_output1_spg_70_70_struct_000015_spg70,4.0,1.0954451150103321
CrystalFormer-alex20,formula_ErInNi_gen_output0_spg_51_51_struct_000002_spg51_relaxed.cif,-0.0013876446,2.6637320291917883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErInNi_gen_output0_spg_51_51_struct_000002_spg51_relaxed.cif,-0.5162319,ErInNi_gen_output0_spg_51_51_struct_000002_spg51,4.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_ErFeGe2Pd_gen_output0_spg_119_119_struct_000049_spg119_relaxed.cif,-0.0005030148,-0.1368823649318075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErFeGe2Pd_gen_output0_spg_119_119_struct_000049_spg119_relaxed.cif,-0.6248749,ErFeGe2Pd_gen_output0_spg_119_119_struct_000049_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Eu2MgAu2_gen_output0_spg_127_127_struct_000041_spg127_relaxed.cif,0.0019058809,5.2081912643119686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2MgAu2_gen_output0_spg_127_127_struct_000041_spg127_relaxed.cif,-0.71277845,Eu2MgAu2_gen_output0_spg_127_127_struct_000041_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_Fe2Au_gen_output1_spg_227_227_struct_000050_spg227_relaxed.cif,0.0013877563,1.531834158167548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2Au_gen_output1_spg_227_227_struct_000050_spg227_relaxed.cif,0.07698256,Fe2Au_gen_output1_spg_227_227_struct_000050_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Er4Tl5Hg2_gen_output0_spg_10_10_struct_000004_spg10_relaxed.cif,-0.00066579506,-0.7972306310237689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4Tl5Hg2_gen_output0_spg_10_10_struct_000004_spg10_relaxed.cif,-0.33714592,Er4Tl5Hg2_gen_output0_spg_10_10_struct_000004_spg10,7.636363636363637,2.0123585110162416
CrystalFormer-alex20,formula_Er4Th3Sc_gen_output0_spg_59_59_struct_000001_spg59_relaxed.cif,-0.0006278157,-1.857698851039117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4Th3Sc_gen_output0_spg_59_59_struct_000001_spg59_relaxed.cif,0.0068786293,Er4Th3Sc_gen_output0_spg_59_59_struct_000001_spg59,12.0,0.0
CrystalFormer-alex20,formula_DyYTlZn_gen_output3_spg_216_216_struct_000022_spg216_relaxed.cif,-0.0011508614,-9.53774106346976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyYTlZn_gen_output3_spg_216_216_struct_000022_spg216_relaxed.cif,-0.36881402,DyYTlZn_gen_output3_spg_216_216_struct_000022_spg216,8.0,0.0
CrystalFormer-alex20,formula_Er2Mg3Ag4_gen_output0_spg_64_64_struct_000078_spg64_relaxed.cif,-0.0004948415,-0.9076114778524524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2Mg3Ag4_gen_output0_spg_64_64_struct_000078_spg64_relaxed.cif,-0.2607945,Er2Mg3Ag4_gen_output0_spg_64_64_struct_000078_spg64,5.333333333333333,1.414213562373095
CrystalFormer-alex20,formula_ErVAs3_gen_output0_spg_57_57_struct_000003_spg57_relaxed.cif,-0.0018162504,-2.1334515148865323e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErVAs3_gen_output0_spg_57_57_struct_000003_spg57_relaxed.cif,-0.7891977,ErVAs3_gen_output0_spg_57_57_struct_000003_spg57,6.0,2.280350850198276
CrystalFormer-alex20,formula_EuYPdRh_gen_output3_spg_216_216_struct_000043_spg216_relaxed.cif,-0.0006242655,-1.421732982308376e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuYPdRh_gen_output3_spg_216_216_struct_000043_spg216_relaxed.cif,-0.75205064,EuYPdRh_gen_output3_spg_216_216_struct_000043_spg216,8.0,0.0
CrystalFormer-alex20,formula_Er2CuSi4Ir3_gen_output0_spg_115_115_struct_000212_spg115_relaxed.cif,0.00034703314,-0.0230522413747466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2CuSi4Ir3_gen_output0_spg_115_115_struct_000212_spg115_relaxed.cif,-0.93578804,Er2CuSi4Ir3_gen_output0_spg_115_115_struct_000212_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_FeSe2_gen_output0_spg_43_43_struct_000048_spg43_relaxed.cif,0.001263395,-2.6420633863094816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSe2_gen_output0_spg_43_43_struct_000048_spg43_relaxed.cif,-0.07875526,FeSe2_gen_output0_spg_43_43_struct_000048_spg43,4.0,1.4142135623730951
CrystalFormer-alex20,formula_DyYGaHg_gen_output2_spg_216_216_struct_000047_spg216_relaxed.cif,-0.0016904995,3.641456839714199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyYGaHg_gen_output2_spg_216_216_struct_000047_spg216_relaxed.cif,-0.57600695,DyYGaHg_gen_output2_spg_216_216_struct_000047_spg216,8.0,0.0
CrystalFormer-alex20,formula_Dy3Al3FeSn2_gen_output1_spg_189_189_struct_000028_spg189_relaxed.cif,-0.00031511486,7.64187683666369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3Al3FeSn2_gen_output1_spg_189_189_struct_000028_spg189_relaxed.cif,-0.5811624,Dy3Al3FeSn2_gen_output1_spg_189_189_struct_000028_spg189,4.666666666666667,3.2998316455372216
CrystalFormer-alex20,formula_EuBPt2_gen_output0_spg_181_181_struct_000000_spg181_relaxed.cif,-0.0015619434,-0.0516222450602221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuBPt2_gen_output0_spg_181_181_struct_000000_spg181_relaxed.cif,-0.86821556,EuBPt2_gen_output0_spg_181_181_struct_000000_spg181,5.5,4.9749371855331
CrystalFormer-alex20,formula_DyCoO2_gen_output0_spg_152_152_struct_000000_spg152_relaxed.cif,0.9988351,-1.925421147241312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyCoO2_gen_output0_spg_152_152_struct_000000_spg152_relaxed.cif,-2.4730587,DyCoO2_gen_output0_spg_152_152_struct_000000_spg152,2.0,1.224744871391589
CrystalFormer-alex20,formula_ErFeP2_gen_output0_spg_113_113_struct_000072_spg113_relaxed.cif,0.0007921457,-1.5850368599075313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErFeP2_gen_output0_spg_113_113_struct_000072_spg113_relaxed.cif,-1.0201468,ErFeP2_gen_output0_spg_113_113_struct_000072_spg113,4.0,1.224744871391589
CrystalFormer-alex20,formula_ErSi2OsRh_gen_output0_spg_119_119_struct_000110_spg119_relaxed.cif,3.5874546e-06,-1.0229747811537113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErSi2OsRh_gen_output0_spg_119_119_struct_000110_spg119_relaxed.cif,-0.92209506,ErSi2OsRh_gen_output0_spg_119_119_struct_000110_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_FeSeBr2_gen_output1_spg_4_4_struct_000029_spg4_relaxed.cif,0.994959,-1.109113059943062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSeBr2_gen_output1_spg_4_4_struct_000029_spg4_relaxed.cif,-0.6676341,FeSeBr2_gen_output1_spg_4_4_struct_000029_spg4,2.5,1.118033988749895
CrystalFormer-alex20,formula_Dy3Se4_gen_output1_spg_220_220_struct_000035_spg220_relaxed.cif,-0.0027878433,-0.5477612340542234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3Se4_gen_output1_spg_220_220_struct_000035_spg220_relaxed.cif,-1.7286853,Dy3Se4_gen_output1_spg_220_220_struct_000035_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_FeO2_gen_output0_spg_205_205_struct_000014_spg205_relaxed.cif,0.9908767,-1.54152072590177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeO2_gen_output0_spg_205_205_struct_000014_spg205_relaxed.cif,-0.88980925,FeO2_gen_output0_spg_205_205_struct_000014_spg205,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Fe2BiOF6_gen_output2_spg_1_1_struct_000075_spg1_relaxed.cif,1.0014088,-0.7167396705263079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2BiOF6_gen_output2_spg_1_1_struct_000075_spg1_relaxed.cif,-2.5325532,Fe2BiOF6_gen_output2_spg_1_1_struct_000075_spg1,2.2,1.5362291495737217
CrystalFormer-alex20,formula_Er5FeAu2_gen_output0_spg_55_55_struct_000035_spg55_relaxed.cif,-0.0008731708,-1.5562262967110363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er5FeAu2_gen_output0_spg_55_55_struct_000035_spg55_relaxed.cif,-0.50716543,Er5FeAu2_gen_output0_spg_55_55_struct_000035_spg55,4.25,2.6339134382131846
CrystalFormer-alex20,formula_EuSc2Al_gen_output32_spg_225_225_struct_000097_spg225_relaxed.cif,-0.00039801002,-1.7609101917831147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuSc2Al_gen_output32_spg_225_225_struct_000097_spg225_relaxed.cif,-0.10031059,EuSc2Al_gen_output32_spg_225_225_struct_000097_spg225,8.0,0.0
CrystalFormer-alex20,formula_Fe2IrRh_gen_output0_spg_99_99_struct_000071_spg99_relaxed.cif,-0.0006385185,-0.8136106936429873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2IrRh_gen_output0_spg_99_99_struct_000071_spg99_relaxed.cif,-0.11420196,Fe2IrRh_gen_output0_spg_99_99_struct_000071_spg99,12.0,0.0
CrystalFormer-alex20,formula_DyTlClO6_gen_output1_spg_5_5_struct_000053_spg5_relaxed.cif,0.99829197,-4.863870444397856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTlClO6_gen_output1_spg_5_5_struct_000053_spg5_relaxed.cif,-1.371725,DyTlClO6_gen_output1_spg_5_5_struct_000053_spg5,1.5555555555555556,0.4969039949999533
CrystalFormer-alex20,formula_EuSiPd_gen_output0_spg_198_198_struct_000000_spg198_relaxed.cif,0.00034846365,-1.2512184377385384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuSiPd_gen_output0_spg_198_198_struct_000000_spg198_relaxed.cif,-0.8307767,EuSiPd_gen_output0_spg_198_198_struct_000000_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_ErZn2F8_gen_output0_spg_97_97_struct_000004_spg97_relaxed.cif,1.0022887,-1.845744199806968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErZn2F8_gen_output0_spg_97_97_struct_000004_spg97_relaxed.cif,-3.0691345,ErZn2F8_gen_output0_spg_97_97_struct_000004_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_Er(InPd4)2_gen_output1_spg_71_71_struct_000058_spg71_relaxed.cif,-0.0006216876,-6.69017015921937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er(InPd4)2_gen_output1_spg_71_71_struct_000058_spg71_relaxed.cif,-0.63907397,Er(InPd4)2_gen_output1_spg_71_71_struct_000058_spg71,10.181818181818182,1.1922615498730909
CrystalFormer-alex20,formula_Dy2SbAs_gen_output1_spg_141_141_struct_000015_spg141_relaxed.cif,-0.0021569356,-1.193073859549919e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2SbAs_gen_output1_spg_141_141_struct_000015_spg141_relaxed.cif,-1.3851312,Dy2SbAs_gen_output1_spg_141_141_struct_000015_spg141,6.0,0.0
CrystalFormer-alex20,formula_ErTm4S5_gen_output0_spg_87_87_struct_000011_spg87_relaxed.cif,-0.0016736202,-1.215326557752804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErTm4S5_gen_output0_spg_87_87_struct_000011_spg87_relaxed.cif,-2.2081826,ErTm4S5_gen_output0_spg_87_87_struct_000011_spg87,6.0,0.0
CrystalFormer-alex20,formula_ErZn3Au2_gen_output0_spg_191_191_struct_000028_spg191_relaxed.cif,-0.0012814775,-1.0934988193678748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErZn3Au2_gen_output0_spg_191_191_struct_000028_spg191_relaxed.cif,-0.51325536,ErZn3Au2_gen_output0_spg_191_191_struct_000028_spg191,7.0,1.0
CrystalFormer-alex20,formula_Dy2TlCl2_gen_output4_spg_191_191_struct_000092_spg191_relaxed.cif,-0.0007429123,-0.6475423457256516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2TlCl2_gen_output4_spg_191_191_struct_000092_spg191_relaxed.cif,-1.3549358,Dy2TlCl2_gen_output4_spg_191_191_struct_000092_spg191,2.8,1.6
CrystalFormer-alex20,formula_Fe(BRh2)6_gen_output0_spg_204_204_struct_000013_spg204_relaxed.cif,-0.0012667403,-4.010299027858986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe(BRh2)6_gen_output0_spg_204_204_struct_000013_spg204_relaxed.cif,-0.30537927,Fe(BRh2)6_gen_output0_spg_204_204_struct_000013_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_ErOs2_gen_output2_spg_227_227_struct_000031_spg227_relaxed.cif,-0.0005482547,-7.24680564045296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErOs2_gen_output2_spg_227_227_struct_000031_spg227_relaxed.cif,-0.34621096,ErOs2_gen_output2_spg_227_227_struct_000031_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_EuPPd_gen_output0_spg_198_198_struct_000017_spg198_relaxed.cif,0.00087980554,9.777871533850257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuPPd_gen_output0_spg_198_198_struct_000017_spg198_relaxed.cif,-1.1274039,EuPPd_gen_output0_spg_198_198_struct_000017_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_ErNiP_gen_output0_spg_194_194_struct_000044_spg194_relaxed.cif,-0.00052847713,-1.3659889094748268e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErNiP_gen_output0_spg_194_194_struct_000044_spg194_relaxed.cif,-1.2285937,ErNiP_gen_output0_spg_194_194_struct_000044_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_ErZn2In3_gen_output4_spg_191_191_struct_000078_spg191_relaxed.cif,-0.001402095,-2.051121192775832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErZn2In3_gen_output4_spg_191_191_struct_000078_spg191_relaxed.cif,-0.17989615,ErZn2In3_gen_output4_spg_191_191_struct_000078_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_Eu2CdPd_gen_output0_spg_123_123_struct_000150_spg123_relaxed.cif,-0.00083694234,-7.846086481774114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2CdPd_gen_output0_spg_123_123_struct_000150_spg123_relaxed.cif,-0.5738881,Eu2CdPd_gen_output0_spg_123_123_struct_000150_spg123,9.5,1.5
CrystalFormer-alex20,formula_Er3(InPt2)2_gen_output1_spg_14_14_struct_000033_spg14_relaxed.cif,-0.00024210662,-0.4519675772422755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3(InPt2)2_gen_output1_spg_14_14_struct_000033_spg14_relaxed.cif,-1.05986,Er3(InPt2)2_gen_output1_spg_14_14_struct_000033_spg14,6.222222222222222,1.3966450099973928
CrystalFormer-alex20,formula_FeIr3_gen_output0_spg_139_139_struct_000154_spg139_relaxed.cif,-0.000569731,-5.628398023044835e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeIr3_gen_output0_spg_139_139_struct_000154_spg139_relaxed.cif,-0.087077506,FeIr3_gen_output0_spg_139_139_struct_000154_spg139,12.0,0.0
CrystalFormer-alex20,formula_FeSe6_gen_output0_spg_205_205_struct_000044_spg205_relaxed.cif,0.006769486,-3.140253946250726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSe6_gen_output0_spg_205_205_struct_000044_spg205_relaxed.cif,-0.34249753,FeSe6_gen_output0_spg_205_205_struct_000044_spg205,3.4285714285714284,1.049781318335648
CrystalFormer-alex20,formula_Er4IrS3_gen_output2_spg_65_65_struct_000024_spg65_relaxed.cif,-0.001368247,-1.5710049600124476e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4IrS3_gen_output2_spg_65_65_struct_000024_spg65_relaxed.cif,-1.8860395,Er4IrS3_gen_output2_spg_65_65_struct_000024_spg65,6.0,0.0
CrystalFormer-alex20,formula_Fe3CoRh2_gen_output4_spg_8_8_struct_000005_spg8_relaxed.cif,-0.0006241761,-0.0173047166043817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3CoRh2_gen_output4_spg_8_8_struct_000005_spg8_relaxed.cif,-0.015939444,Fe3CoRh2_gen_output4_spg_8_8_struct_000005_spg8,8.0,0.0
CrystalFormer-alex20,formula_Eu2FeH5_gen_output0_spg_107_107_struct_000233_spg107_relaxed.cif,-0.00061883405,-0.0119439130344015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2FeH5_gen_output0_spg_107_107_struct_000233_spg107_relaxed.cif,-0.64075273,Eu2FeH5_gen_output0_spg_107_107_struct_000233_spg107,3.75,3.832427429188973
CrystalFormer-alex20,formula_Er3Al3Fe_gen_output0_spg_44_44_struct_000024_spg44_relaxed.cif,-0.0006169975,-1.059035518726592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3Al3Fe_gen_output0_spg_44_44_struct_000024_spg44_relaxed.cif,-0.36895373,Er3Al3Fe_gen_output0_spg_44_44_struct_000024_spg44,5.0,3.3806170189140663
CrystalFormer-alex20,formula_DyTm2_gen_output0_spg_13_13_struct_000155_spg13_relaxed.cif,-0.0009614527,-0.8168034931472417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTm2_gen_output0_spg_13_13_struct_000155_spg13_relaxed.cif,0.047164887,DyTm2_gen_output0_spg_13_13_struct_000155_spg13,8.0,4.242640687119285
CrystalFormer-alex20,formula_Eu2InRh2_gen_output2_spg_71_71_struct_000048_spg71_relaxed.cif,-0.0016729608,-4.6241978771465774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2InRh2_gen_output2_spg_71_71_struct_000048_spg71_relaxed.cif,-0.5976499,Eu2InRh2_gen_output2_spg_71_71_struct_000048_spg71,4.4,1.3564659966250536
CrystalFormer-alex20,formula_Fe2NiPd_gen_output0_spg_47_47_struct_000075_spg47_relaxed.cif,-0.00021551922,-7.575264032152544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2NiPd_gen_output0_spg_47_47_struct_000075_spg47_relaxed.cif,0.0015154481,Fe2NiPd_gen_output0_spg_47_47_struct_000075_spg47,11.5,0.5
CrystalFormer-alex20,formula_Fe4B3_gen_output0_spg_9_9_struct_000026_spg9_relaxed.cif,-0.0013548322,-2.587640916020059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe4B3_gen_output0_spg_9_9_struct_000026_spg9_relaxed.cif,-0.2173537,Fe4B3_gen_output0_spg_9_9_struct_000026_spg9,4.285714285714286,2.4327694808466283
CrystalFormer-alex20,formula_Eu(NpS2)4_gen_output7_spg_166_166_struct_000059_spg166_relaxed.cif,0.99712706,-1.1687585006051801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu(NpS2)4_gen_output7_spg_166_166_struct_000059_spg166_relaxed.cif,-1.7770519,Eu(NpS2)4_gen_output7_spg_166_166_struct_000059_spg166,4.615384615384615,1.1461280327501033
CrystalFormer-alex20,formula_Dy2Sc3Ge4_gen_output7_spg_14_14_struct_000007_spg14_relaxed.cif,-0.0019782558,-1.2841675375350008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2Sc3Ge4_gen_output7_spg_14_14_struct_000007_spg14_relaxed.cif,-0.88461494,Dy2Sc3Ge4_gen_output7_spg_14_14_struct_000007_spg14,6.222222222222222,0.7856742013183862
CrystalFormer-alex20,formula_FeReTcIr6OsRuRh2_gen_output1_spg_6_6_struct_000091_spg6_relaxed.cif,-0.0017187968,-4.643230583626924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeReTcIr6OsRuRh2_gen_output1_spg_6_6_struct_000091_spg6_relaxed.cif,-0.06803164,FeReTcIr6OsRuRh2_gen_output1_spg_6_6_struct_000091_spg6,9.923076923076923,1.3278981924332363
CrystalFormer-alex20,formula_DyCo3(IrO3)4_gen_output1_spg_204_204_struct_000049_spg204_relaxed.cif,-0.0037271902,-3.24880144060364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyCo3(IrO3)4_gen_output1_spg_204_204_struct_000049_spg204_relaxed.cif,-1.5573808,DyCo3(IrO3)4_gen_output1_spg_204_204_struct_000049_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_FeRhO4_gen_output0_spg_109_109_struct_000092_spg109_relaxed.cif,-0.0035966113,-4.026035132025385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeRhO4_gen_output0_spg_109_109_struct_000092_spg109_relaxed.cif,-1.362417,FeRhO4_gen_output0_spg_109_109_struct_000092_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_FeCu2GeSe4_gen_output0_spg_121_121_struct_000009_spg121_relaxed.cif,-0.00081089884,-5.8445387454680185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeCu2GeSe4_gen_output0_spg_121_121_struct_000009_spg121_relaxed.cif,-0.19467208,FeCu2GeSe4_gen_output0_spg_121_121_struct_000009_spg121,4.0,0.0
CrystalFormer-alex20,formula_ErFeP_gen_output0_spg_187_187_struct_000080_spg187_relaxed.cif,-0.00028895214,-0.8856805668162427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErFeP_gen_output0_spg_187_187_struct_000080_spg187_relaxed.cif,-1.0267619,ErFeP_gen_output0_spg_187_187_struct_000080_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_DyYSe2_gen_output0_spg_160_160_struct_000155_spg160_relaxed.cif,-0.0014006235,-0.0379883383095434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyYSe2_gen_output0_spg_160_160_struct_000155_spg160_relaxed.cif,-1.9850881,DyYSe2_gen_output0_spg_160_160_struct_000155_spg160,6.0,0.0
CrystalFormer-alex20,formula_ErAl2_gen_output0_spg_141_141_struct_000034_spg141_relaxed.cif,2.2247434e-05,1.0085661747862904e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErAl2_gen_output0_spg_141_141_struct_000034_spg141_relaxed.cif,-0.4394322,ErAl2_gen_output0_spg_141_141_struct_000034_spg141,6.0,4.242640687119285
CrystalFormer-alex20,formula_Dy5(CoAu)2_gen_output0_spg_64_64_struct_000021_spg64_relaxed.cif,-0.0009480193,-1.0646888525201548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5(CoAu)2_gen_output0_spg_64_64_struct_000021_spg64_relaxed.cif,-0.5017823,Dy5(CoAu)2_gen_output0_spg_64_64_struct_000021_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Fe2Ir2Rh_gen_output0_spg_57_57_struct_000029_spg57_relaxed.cif,-0.0006236732,-0.2686001281822613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2Ir2Rh_gen_output0_spg_57_57_struct_000029_spg57_relaxed.cif,-0.08078469,Fe2Ir2Rh_gen_output0_spg_57_57_struct_000029_spg57,9.6,2.2449944320643644
CrystalFormer-alex20,formula_Er3Sb4Au3_gen_output0_spg_220_220_struct_000021_spg220_relaxed.cif,1.0010917,-7.70806567196818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3Sb4Au3_gen_output0_spg_220_220_struct_000021_spg220_relaxed.cif,-0.8813641,Er3Sb4Au3_gen_output0_spg_220_220_struct_000021_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Er(FeB)4_gen_output0_spg_86_86_struct_000001_spg86_relaxed.cif,0.0005879067,-3.061979268079804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er(FeB)4_gen_output0_spg_86_86_struct_000001_spg86_relaxed.cif,-0.5049398,Er(FeB)4_gen_output0_spg_86_86_struct_000001_spg86,3.5555555555555554,3.3035708327374453
CrystalFormer-alex20,formula_Dy3Tm4_gen_output0_spg_176_176_struct_000007_spg176_relaxed.cif,-0.0008675866,-0.1879491864725672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3Tm4_gen_output0_spg_176_176_struct_000007_spg176_relaxed.cif,0.0062789023,Dy3Tm4_gen_output0_spg_176_176_struct_000007_spg176,12.0,0.0
CrystalFormer-alex20,formula_DySbPt_gen_output0_spg_109_109_struct_000190_spg109_relaxed.cif,-0.0011636876,-1.2106506106845518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DySbPt_gen_output0_spg_109_109_struct_000190_spg109_relaxed.cif,-0.7642237,DySbPt_gen_output0_spg_109_109_struct_000190_spg109,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Er2Tm5Sc_gen_output0_spg_31_31_struct_000007_spg31_relaxed.cif,-0.0008363053,-0.4617830332336012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2Tm5Sc_gen_output0_spg_31_31_struct_000007_spg31_relaxed.cif,0.0037865639,Er2Tm5Sc_gen_output0_spg_31_31_struct_000007_spg31,12.0,0.0
CrystalFormer-alex20,formula_Er6Ga3Os_gen_output0_spg_58_58_struct_000029_spg58_relaxed.cif,-0.0012738481,-0.5255907824682001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er6Ga3Os_gen_output0_spg_58_58_struct_000029_spg58_relaxed.cif,-0.4882635,Er6Ga3Os_gen_output0_spg_58_58_struct_000029_spg58,4.8,1.8330302779823362
CrystalFormer-alex20,formula_Fe3Co2Rh3_gen_output0_spg_47_47_struct_000040_spg47_relaxed.cif,-0.0012627617,-1.5540970373753704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3Co2Rh3_gen_output0_spg_47_47_struct_000040_spg47_relaxed.cif,-0.052189857,Fe3Co2Rh3_gen_output0_spg_47_47_struct_000040_spg47,12.0,0.0
CrystalFormer-alex20,formula_Fe2RhO4_gen_output1_spg_227_227_struct_000008_spg227_relaxed.cif,0.81372225,-2.8899961810620697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2RhO4_gen_output1_spg_227_227_struct_000008_spg227_relaxed.cif,-1.5093045,Fe2RhO4_gen_output1_spg_227_227_struct_000008_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_EuNiP_gen_output0_spg_198_198_struct_000014_spg198_relaxed.cif,-0.0007246062,-9.29103230643975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNiP_gen_output0_spg_198_198_struct_000014_spg198_relaxed.cif,-1.0250021,EuNiP_gen_output0_spg_198_198_struct_000014_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_DyTiSi2Os_gen_output1_spg_119_119_struct_000012_spg119_relaxed.cif,-0.00025205687,-0.7480082074174939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTiSi2Os_gen_output1_spg_119_119_struct_000012_spg119_relaxed.cif,-0.8370528,DyTiSi2Os_gen_output1_spg_119_119_struct_000012_spg119,5.2,1.469693845669907
CrystalFormer-alex20,formula_ErMgIrRh_gen_output0_spg_99_99_struct_000047_spg99_relaxed.cif,-0.00090386346,-6.141739084566197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErMgIrRh_gen_output0_spg_99_99_struct_000047_spg99_relaxed.cif,-0.7107333,ErMgIrRh_gen_output0_spg_99_99_struct_000047_spg99,8.5,0.5
CrystalFormer-alex20,formula_Dy9Tm4_gen_output0_spg_87_87_struct_000055_spg87_relaxed.cif,-0.00095338747,-0.3743852133385786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy9Tm4_gen_output0_spg_87_87_struct_000055_spg87_relaxed.cif,0.016253427,Dy9Tm4_gen_output0_spg_87_87_struct_000055_spg87,12.0,0.0
CrystalFormer-alex20,formula_FeB_gen_output0_spg_19_19_struct_000083_spg19_relaxed.cif,-0.0011219457,-4.169276726964091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeB_gen_output0_spg_19_19_struct_000083_spg19_relaxed.cif,-0.3653701,FeB_gen_output0_spg_19_19_struct_000083_spg19,5.75,2.277608394786075
CrystalFormer-alex20,formula_Er12Co6Pt_gen_output1_spg_204_204_struct_000058_spg204_relaxed.cif,-0.0009823926,6.4341967709251e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er12Co6Pt_gen_output1_spg_204_204_struct_000058_spg204_relaxed.cif,-0.34632123,Er12Co6Pt_gen_output1_spg_204_204_struct_000058_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_Er(Si2Ni3)2_gen_output3_spg_187_187_struct_000001_spg187_relaxed.cif,-4.1350722e-07,-1.594177869425382e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er(Si2Ni3)2_gen_output3_spg_187_187_struct_000001_spg187_relaxed.cif,-0.67705584,Er(Si2Ni3)2_gen_output3_spg_187_187_struct_000001_spg187,6.0,2.335496832484569
CrystalFormer-alex20,formula_EuAl2_gen_output4_spg_227_227_struct_000008_spg227_relaxed.cif,-0.0011370331,-2.113068105320229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuAl2_gen_output4_spg_227_227_struct_000008_spg227_relaxed.cif,-0.3594482,EuAl2_gen_output4_spg_227_227_struct_000008_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Fe3Rh2_gen_output12_spg_139_139_struct_000085_spg139_relaxed.cif,-0.0012543201,-1.3774876265824874e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3Rh2_gen_output12_spg_139_139_struct_000085_spg139_relaxed.cif,-0.080276966,Fe3Rh2_gen_output12_spg_139_139_struct_000085_spg139,8.0,0.0
CrystalFormer-alex20,formula_FePtRh_gen_output1_spg_107_107_struct_000045_spg107_relaxed.cif,-0.0009700358,-1.6392433706638971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FePtRh_gen_output1_spg_107_107_struct_000045_spg107_relaxed.cif,-0.1361619,FePtRh_gen_output1_spg_107_107_struct_000045_spg107,12.0,0.0
CrystalFormer-alex20,formula_ErGa2Pt2Au_gen_output0_spg_164_164_struct_000171_spg164_relaxed.cif,-0.0005747527,-1.144234840484867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErGa2Pt2Au_gen_output0_spg_164_164_struct_000171_spg164_relaxed.cif,-0.78256035,ErGa2Pt2Au_gen_output0_spg_164_164_struct_000171_spg164,6.333333333333333,4.74926894959167
CrystalFormer-alex20,formula_DyCo2F8_gen_output0_spg_97_97_struct_000016_spg97_relaxed.cif,1.0011413,-4.594389379155223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyCo2F8_gen_output0_spg_97_97_struct_000016_spg97_relaxed.cif,-2.8870177,DyCo2F8_gen_output0_spg_97_97_struct_000016_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_Dy4Tm3S8_gen_output7_spg_166_166_struct_000049_spg166_relaxed.cif,-0.001829274,-1.7179846077536577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4Tm3S8_gen_output7_spg_166_166_struct_000049_spg166_relaxed.cif,-2.3126802,Dy4Tm3S8_gen_output7_spg_166_166_struct_000049_spg166,5.6,0.48989794855663565
CrystalFormer-alex20,formula_Dy3ErSe4_gen_output8_spg_221_221_struct_000020_spg221_relaxed.cif,-0.0033096224,-0.3198006751717187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3ErSe4_gen_output8_spg_221_221_struct_000020_spg221_relaxed.cif,-1.9115196,Dy3ErSe4_gen_output8_spg_221_221_struct_000020_spg221,6.0,0.0
CrystalFormer-alex20,formula_EuMg3Pd2_gen_output2_spg_191_191_struct_000056_spg191_relaxed.cif,-0.00045834854,-1.4309938238629034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuMg3Pd2_gen_output2_spg_191_191_struct_000056_spg191_relaxed.cif,-0.56046474,EuMg3Pd2_gen_output2_spg_191_191_struct_000056_spg191,7.0,5.0
CrystalFormer-alex20,formula_FeHCl7_gen_output1_spg_7_7_struct_000053_spg7_relaxed.cif,0.9980223,-0.4027891229633727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeHCl7_gen_output1_spg_7_7_struct_000053_spg7_relaxed.cif,-0.8514513,FeHCl7_gen_output1_spg_7_7_struct_000053_spg7,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Er4GaPt3_gen_output0_spg_31_31_struct_000021_spg31_relaxed.cif,-0.001186125,-1.126238244006427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4GaPt3_gen_output0_spg_31_31_struct_000021_spg31_relaxed.cif,-1.1108295,Er4GaPt3_gen_output0_spg_31_31_struct_000021_spg31,5.875,0.5994789404140899
CrystalFormer-alex20,formula_ErBeCo2Os_gen_output0_spg_9_9_struct_000061_spg9_relaxed.cif,-0.00089344755,-0.0147881215524131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErBeCo2Os_gen_output0_spg_9_9_struct_000061_spg9_relaxed.cif,-0.2744066,ErBeCo2Os_gen_output0_spg_9_9_struct_000061_spg9,4.2,1.5999999999999999
CrystalFormer-alex20,formula_Er3AlAg_gen_output7_spg_63_63_struct_000011_spg63_relaxed.cif,0.00060176104,-1.0120213876812806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3AlAg_gen_output7_spg_63_63_struct_000011_spg63_relaxed.cif,-0.28553835,Er3AlAg_gen_output7_spg_63_63_struct_000011_spg63,6.4,1.9595917942265426
CrystalFormer-alex20,formula_Dy5Zn2_gen_output1_spg_72_72_struct_000015_spg72_relaxed.cif,-0.0012694634,-0.8309701007537582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5Zn2_gen_output1_spg_72_72_struct_000015_spg72_relaxed.cif,-0.17476594,Dy5Zn2_gen_output1_spg_72_72_struct_000015_spg72,2.857142857142857,1.6413036132965795
CrystalFormer-alex20,formula_ErMn2InO6_gen_output0_spg_146_146_struct_000047_spg146_relaxed.cif,1.0002635,-0.0776464051484483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErMn2InO6_gen_output0_spg_146_146_struct_000047_spg146_relaxed.cif,-2.5129201,ErMn2InO6_gen_output0_spg_146_146_struct_000047_spg146,3.6,2.1071307505705477
CrystalFormer-alex20,formula_ErAlS3_gen_output0_spg_40_40_struct_000002_spg40_relaxed.cif,1.0010152,-0.2596856236671207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErAlS3_gen_output0_spg_40_40_struct_000002_spg40_relaxed.cif,-1.9432433,ErAlS3_gen_output0_spg_40_40_struct_000002_spg40,2.8,1.9390719429665315
CrystalFormer-alex20,formula_FeTcIr2_gen_output0_spg_25_25_struct_000057_spg25_relaxed.cif,-0.0007879287,-2.424467880158604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeTcIr2_gen_output0_spg_25_25_struct_000057_spg25_relaxed.cif,-0.19695601,FeTcIr2_gen_output0_spg_25_25_struct_000057_spg25,12.0,0.0
CrystalFormer-alex20,formula_Er2TmCo_gen_output14_spg_62_62_struct_000011_spg62_relaxed.cif,-0.0010616556,-9.562267749965621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2TmCo_gen_output14_spg_62_62_struct_000011_spg62_relaxed.cif,-0.2043292,Er2TmCo_gen_output14_spg_62_62_struct_000011_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_ErNpNi10_gen_output0_spg_47_47_struct_000015_spg47_relaxed.cif,9.453297e-05,-1.6636887103052729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErNpNi10_gen_output0_spg_47_47_struct_000015_spg47_relaxed.cif,-0.30681086,ErNpNi10_gen_output0_spg_47_47_struct_000015_spg47,7.0,1.0
CrystalFormer-alex20,formula_Dy4YSc2Co_gen_output0_spg_31_31_struct_000027_spg31_relaxed.cif,-0.0019698404,-3.961200738960528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4YSc2Co_gen_output0_spg_31_31_struct_000027_spg31_relaxed.cif,-0.08148074,Dy4YSc2Co_gen_output0_spg_31_31_struct_000027_spg31,2.375,2.394655507583502
CrystalFormer-alex20,formula_ErHg5Au_gen_output6_spg_123_123_struct_000060_spg123_relaxed.cif,-0.0011399016,-0.3251868983739166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErHg5Au_gen_output6_spg_123_123_struct_000060_spg123_relaxed.cif,-0.24892652,ErHg5Au_gen_output6_spg_123_123_struct_000060_spg123,7.714285714285714,1.0301575072754257
CrystalFormer-alex20,formula_Er10(SbPb)3_gen_output2_spg_189_189_struct_000000_spg189_relaxed.cif,-0.00084643066,-7.620701520299576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er10(SbPb)3_gen_output2_spg_189_189_struct_000000_spg189_relaxed.cif,-0.7479656,Er10(SbPb)3_gen_output2_spg_189_189_struct_000000_spg189,5.75,2.165063509461097
CrystalFormer-alex20,formula_Fe2BrF_gen_output0_spg_122_122_struct_000272_spg122_relaxed.cif,0.9979502,-1.9713009483247008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2BrF_gen_output0_spg_122_122_struct_000272_spg122_relaxed.cif,-1.0857961,Fe2BrF_gen_output0_spg_122_122_struct_000272_spg122,3.0,1.0
CrystalFormer-alex20,formula_Fe3H4Ir_gen_output0_spg_215_215_struct_000022_spg215_relaxed.cif,-0.0012554713,-2.6513499130629503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3H4Ir_gen_output0_spg_215_215_struct_000022_spg215_relaxed.cif,-0.025607139,Fe3H4Ir_gen_output0_spg_215_215_struct_000022_spg215,4.0,0.0
CrystalFormer-alex20,formula_EuAl6_gen_output0_spg_125_125_struct_000008_spg125_relaxed.cif,8.4575266e-05,-1.718282949587247e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuAl6_gen_output0_spg_125_125_struct_000008_spg125_relaxed.cif,-0.19596736,EuAl6_gen_output0_spg_125_125_struct_000008_spg125,4.857142857142857,3.0438965360946453
CrystalFormer-alex20,formula_FePt2Rh_gen_output0_spg_119_119_struct_000050_spg119_relaxed.cif,-0.0005229637,-0.0400724672487724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FePt2Rh_gen_output0_spg_119_119_struct_000050_spg119_relaxed.cif,-0.15510997,FePt2Rh_gen_output0_spg_119_119_struct_000050_spg119,12.0,0.0
CrystalFormer-alex20,formula_ErTmSc3Al_gen_output0_spg_39_39_struct_000003_spg39_relaxed.cif,-0.001096651,-4.64823066761699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErTmSc3Al_gen_output0_spg_39_39_struct_000003_spg39_relaxed.cif,0.06693411,ErTmSc3Al_gen_output0_spg_39_39_struct_000003_spg39,7.166666666666667,3.0230595245361753
CrystalFormer-alex20,formula_EuErAu_gen_output0_spg_107_107_struct_000168_spg107_relaxed.cif,0.00048632175,-0.0056043304615791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuErAu_gen_output0_spg_107_107_struct_000168_spg107_relaxed.cif,-0.65269685,EuErAu_gen_output0_spg_107_107_struct_000168_spg107,4.333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_DyTlSe4_gen_output0_spg_125_125_struct_000011_spg125_relaxed.cif,0.99972165,-1.323385898861309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTlSe4_gen_output0_spg_125_125_struct_000011_spg125_relaxed.cif,-1.1832243,DyTlSe4_gen_output0_spg_125_125_struct_000011_spg125,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_DyErSe3_gen_output1_spg_62_62_struct_000058_spg62_relaxed.cif,0.9994172,-4.281221784829339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyErSe3_gen_output1_spg_62_62_struct_000058_spg62_relaxed.cif,-2.0262158,DyErSe3_gen_output1_spg_62_62_struct_000058_spg62,5.4,1.4966629547095767
CrystalFormer-alex20,formula_ErSc3Au2_gen_output0_spg_26_26_struct_000012_spg26_relaxed.cif,-3.0085444e-05,-0.0186974354570679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErSc3Au2_gen_output0_spg_26_26_struct_000012_spg26_relaxed.cif,-0.6302487,ErSc3Au2_gen_output0_spg_26_26_struct_000012_spg26,4.0,0.816496580927726
CrystalFormer-alex20,formula_FeIr(PbS2)2_gen_output0_spg_70_70_struct_000039_spg70_relaxed.cif,0.002482742,-1.3518631229421212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeIr(PbS2)2_gen_output0_spg_70_70_struct_000039_spg70_relaxed.cif,-0.73021066,FeIr(PbS2)2_gen_output0_spg_70_70_struct_000039_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_DyIrOsRu2_gen_output3_spg_74_74_struct_000081_spg74_relaxed.cif,-0.0007471815,-1.7083747822676327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyIrOsRu2_gen_output3_spg_74_74_struct_000081_spg74_relaxed.cif,-0.30117026,DyIrOsRu2_gen_output3_spg_74_74_struct_000081_spg74,6.6,1.6248076809271923
CrystalFormer-alex20,formula_DyZnCo_gen_output7_spg_62_62_struct_000025_spg62_relaxed.cif,-0.0017686114,-7.993756422941881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyZnCo_gen_output7_spg_62_62_struct_000025_spg62_relaxed.cif,-0.30238444,DyZnCo_gen_output7_spg_62_62_struct_000025_spg62,6.0,2.8284271247461903
CrystalFormer-alex20,formula_Dy2Tm3_gen_output0_spg_15_15_struct_000073_spg15_relaxed.cif,-0.0008757338,-0.3334113388347401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2Tm3_gen_output0_spg_15_15_struct_000073_spg15_relaxed.cif,0.03212461,Dy2Tm3_gen_output0_spg_15_15_struct_000073_spg15,7.2,4.749736834815167
CrystalFormer-alex20,formula_Dy2Zn3Ir4_gen_output0_spg_64_64_struct_000047_spg64_relaxed.cif,0.0001064688,-0.4700471814655851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2Zn3Ir4_gen_output0_spg_64_64_struct_000047_spg64_relaxed.cif,-0.5966403,Dy2Zn3Ir4_gen_output0_spg_64_64_struct_000047_spg64,6.888888888888889,2.3306863292670035
CrystalFormer-alex20,formula_Dy3(ZnCd)4_gen_output3_spg_71_71_struct_000043_spg71_relaxed.cif,-0.0003143847,-0.3947543806025035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3(ZnCd)4_gen_output3_spg_71_71_struct_000043_spg71_relaxed.cif,-0.33379352,Dy3(ZnCd)4_gen_output3_spg_71_71_struct_000043_spg71,5.454545454545454,2.387986461193399
CrystalFormer-alex20,formula_Dy3(CoGe)4_gen_output0_spg_217_217_struct_000001_spg217_relaxed.cif,0.00039416552,-0.1569243311483745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3(CoGe)4_gen_output0_spg_217_217_struct_000001_spg217_relaxed.cif,-0.62211144,Dy3(CoGe)4_gen_output0_spg_217_217_struct_000001_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_EuNi4Au_gen_output4_spg_216_216_struct_000018_spg216_relaxed.cif,-0.0010460652,-1.9008967337381285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNi4Au_gen_output4_spg_216_216_struct_000018_spg216_relaxed.cif,-0.0744658,EuNi4Au_gen_output4_spg_216_216_struct_000018_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_EuZn3Rh2_gen_output1_spg_191_191_struct_000050_spg191_relaxed.cif,-0.002094537,-0.6024300226141784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuZn3Rh2_gen_output1_spg_191_191_struct_000050_spg191_relaxed.cif,-0.5054872,EuZn3Rh2_gen_output1_spg_191_191_struct_000050_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_DyCoB2Ir_gen_output1_spg_119_119_struct_000028_spg119_relaxed.cif,-0.00066726655,-0.056027990395852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyCoB2Ir_gen_output1_spg_119_119_struct_000028_spg119_relaxed.cif,-0.6757183,DyCoB2Ir_gen_output1_spg_119_119_struct_000028_spg119,6.4,4.8
CrystalFormer-alex20,formula_Fe2Ir_gen_output3_spg_227_227_struct_000044_spg227_relaxed.cif,-0.0006504655,-2.258452730270319e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2Ir_gen_output3_spg_227_227_struct_000044_spg227_relaxed.cif,0.048742115,Fe2Ir_gen_output3_spg_227_227_struct_000044_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Er5(TlZn)2_gen_output0_spg_64_64_struct_000014_spg64_relaxed.cif,-0.00023632497,-0.5499172774250835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er5(TlZn)2_gen_output0_spg_64_64_struct_000014_spg64_relaxed.cif,-0.32613593,Er5(TlZn)2_gen_output0_spg_64_64_struct_000014_spg64,4.666666666666667,2.0548046676563256
CrystalFormer-alex20,formula_FeSi_gen_output0_spg_198_198_struct_000117_spg198_relaxed.cif,0.0009585619,-0.0397068312954983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSi_gen_output0_spg_198_198_struct_000117_spg198_relaxed.cif,-0.455064,FeSi_gen_output0_spg_198_198_struct_000117_spg198,7.0,0.0
CrystalFormer-alex20,formula_EuNp(U3Pa)2_gen_output0_spg_183_183_struct_000013_spg183_relaxed.cif,0.00043121353,-1.952804961896302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNp(U3Pa)2_gen_output0_spg_183_183_struct_000013_spg183_relaxed.cif,0.97456765,EuNp(U3Pa)2_gen_output0_spg_183_183_struct_000013_spg183,5.8,1.4000000000000001
CrystalFormer-alex20,formula_Fe3Se4_gen_output1_spg_220_220_struct_000043_spg220_relaxed.cif,-0.0011306405,-2.003581010943728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3Se4_gen_output1_spg_220_220_struct_000043_spg220_relaxed.cif,0.31132212,Fe3Se4_gen_output1_spg_220_220_struct_000043_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Eu2AuS2_gen_output0_spg_113_113_struct_000022_spg113_relaxed.cif,-0.00082993135,-0.3138155734867526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2AuS2_gen_output0_spg_113_113_struct_000022_spg113_relaxed.cif,-1.4385517,Eu2AuS2_gen_output0_spg_113_113_struct_000022_spg113,4.0,1.0954451150103321
CrystalFormer-alex20,formula_Er2Sc8In_gen_output4_spg_2_2_struct_000072_spg2_relaxed.cif,-0.0009097792,-6.326393583567113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2Sc8In_gen_output4_spg_2_2_struct_000072_spg2_relaxed.cif,-0.054199338,Er2Sc8In_gen_output4_spg_2_2_struct_000072_spg2,7.2727272727272725,1.052348809344566
CrystalFormer-alex20,formula_FeSe3S2_gen_output1_spg_7_7_struct_000045_spg7_relaxed.cif,0.0023729727,-0.0336413751283319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSe3S2_gen_output1_spg_7_7_struct_000045_spg7_relaxed.cif,-0.45568836,FeSe3S2_gen_output1_spg_7_7_struct_000045_spg7,2.3333333333333335,1.1055415967851334
CrystalFormer-alex20,formula_FeAsO3_gen_output0_spg_33_33_struct_000042_spg33_relaxed.cif,0.99975204,-0.2062111123660619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeAsO3_gen_output0_spg_33_33_struct_000042_spg33_relaxed.cif,-1.6833891,FeAsO3_gen_output0_spg_33_33_struct_000042_spg33,2.4,0.48989794855663565
CrystalFormer-alex20,formula_DyTmFe2_gen_output0_spg_51_51_struct_000064_spg51_relaxed.cif,-0.0011296943,-1.005387190589441e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTmFe2_gen_output0_spg_51_51_struct_000064_spg51_relaxed.cif,-0.12311557,DyTmFe2_gen_output0_spg_51_51_struct_000064_spg51,4.0,1.8708286933869707
CrystalFormer-alex20,formula_EuTmZn_gen_output0_spg_107_107_struct_000210_spg107_relaxed.cif,0.0009087622,-0.0508490530591017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuTmZn_gen_output0_spg_107_107_struct_000210_spg107_relaxed.cif,-0.18199998,EuTmZn_gen_output0_spg_107_107_struct_000210_spg107,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_DyErAl_gen_output0_spg_194_194_struct_000045_spg194_relaxed.cif,-0.0008164756,-0.2134571997051731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyErAl_gen_output0_spg_194_194_struct_000045_spg194_relaxed.cif,-0.23784652,DyErAl_gen_output0_spg_194_194_struct_000045_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_Fe4Co(IrRh2)2_gen_output6_spg_1_1_struct_000050_spg1_relaxed.cif,-0.0007420927,2.678273591379013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe4Co(IrRh2)2_gen_output6_spg_1_1_struct_000050_spg1_relaxed.cif,-0.060468316,Fe4Co(IrRh2)2_gen_output6_spg_1_1_struct_000050_spg1,12.0,0.0
CrystalFormer-alex20,formula_Eu2CdIn_gen_output17_spg_225_225_struct_000020_spg225_relaxed.cif,-0.0017813072,-1.0258855945064409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2CdIn_gen_output17_spg_225_225_struct_000020_spg225_relaxed.cif,-0.40927285,Eu2CdIn_gen_output17_spg_225_225_struct_000020_spg225,8.0,0.0
CrystalFormer-alex20,formula_Fe2CuRh_gen_output0_spg_119_119_struct_000173_spg119_relaxed.cif,-0.0006999001,-1.1577804366720649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2CuRh_gen_output0_spg_119_119_struct_000173_spg119_relaxed.cif,-0.011577681,Fe2CuRh_gen_output0_spg_119_119_struct_000173_spg119,12.0,0.0
CrystalFormer-alex20,formula_Eu(CoB)4_gen_output0_spg_137_137_struct_000035_spg137_relaxed.cif,-0.0012906715,1.5799391628725136e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu(CoB)4_gen_output0_spg_137_137_struct_000035_spg137_relaxed.cif,-0.40114278,Eu(CoB)4_gen_output0_spg_137_137_struct_000035_spg137,5.333333333333333,6.863753427324667
CrystalFormer-alex20,formula_FeOs3C4_gen_output0_spg_215_215_struct_000039_spg215_relaxed.cif,0.002597347,-1.7290445429813985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeOs3C4_gen_output0_spg_215_215_struct_000039_spg215_relaxed.cif,1.0115654,FeOs3C4_gen_output0_spg_215_215_struct_000039_spg215,4.0,0.0
CrystalFormer-alex20,formula_ErCuGe_gen_output1_spg_44_44_struct_000068_spg44_relaxed.cif,9.4462186e-05,-0.1215180134024591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErCuGe_gen_output1_spg_44_44_struct_000068_spg44_relaxed.cif,-0.6455292,ErCuGe_gen_output1_spg_44_44_struct_000068_spg44,6.0,4.242640687119285
CrystalFormer-alex20,formula_EuSbAu_gen_output11_spg_194_194_struct_000063_spg194_relaxed.cif,-0.0018600225,-1.1459850880123044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuSbAu_gen_output11_spg_194_194_struct_000063_spg194_relaxed.cif,-0.97543633,EuSbAu_gen_output11_spg_194_194_struct_000063_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_FeGeO4_gen_output0_spg_109_109_struct_000048_spg109_relaxed.cif,-0.0017270483,-2.7148016159583405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeGeO4_gen_output0_spg_109_109_struct_000048_spg109_relaxed.cif,-1.7325643,FeGeO4_gen_output0_spg_109_109_struct_000048_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_FeSnBr_gen_output0_spg_70_70_struct_000084_spg70_relaxed.cif,1.011454,-1.9771523038323795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSnBr_gen_output0_spg_70_70_struct_000084_spg70_relaxed.cif,0.14683616,FeSnBr_gen_output0_spg_70_70_struct_000084_spg70,2.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_ErPt2Au_gen_output13_spg_139_139_struct_000064_spg139_relaxed.cif,-0.00059021264,-1.4433255082711423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErPt2Au_gen_output13_spg_139_139_struct_000064_spg139_relaxed.cif,-0.968611,ErPt2Au_gen_output13_spg_139_139_struct_000064_spg139,12.0,0.0
CrystalFormer-alex20,formula_FeSn2_gen_output1_spg_140_140_struct_000069_spg140_relaxed.cif,-0.0002554208,-1.7454823424210508e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSn2_gen_output1_spg_140_140_struct_000069_spg140_relaxed.cif,0.06294361,FeSn2_gen_output1_spg_140_140_struct_000069_spg140,7.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_DyThSn_gen_output11_spg_194_194_struct_000061_spg194_relaxed.cif,0.0003662482,-3.395202743704945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyThSn_gen_output11_spg_194_194_struct_000061_spg194_relaxed.cif,-0.57697165,DyThSn_gen_output11_spg_194_194_struct_000061_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_FeCuS2_gen_output0_spg_122_122_struct_000168_spg122_relaxed.cif,0.0007788986,-7.241200535717863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeCuS2_gen_output0_spg_122_122_struct_000168_spg122_relaxed.cif,-0.6282558,FeCuS2_gen_output0_spg_122_122_struct_000168_spg122,4.0,0.0
CrystalFormer-alex20,formula_ErZnCo_gen_output2_spg_189_189_struct_000031_spg189_relaxed.cif,-0.0017503351,-1.9111406204162434e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErZnCo_gen_output2_spg_189_189_struct_000031_spg189_relaxed.cif,-0.3103906,ErZnCo_gen_output2_spg_189_189_struct_000031_spg189,6.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_EuGaSbO_gen_output5_spg_129_129_struct_000052_spg129_relaxed.cif,-0.00051834434,-0.3186147664401715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuGaSbO_gen_output5_spg_129_129_struct_000052_spg129_relaxed.cif,-1.8456734,EuGaSbO_gen_output5_spg_129_129_struct_000052_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_FeSO_gen_output3_spg_129_129_struct_000096_spg129_relaxed.cif,-0.0016663484,-8.601099227714382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSO_gen_output3_spg_129_129_struct_000096_spg129_relaxed.cif,-1.2706865,FeSO_gen_output3_spg_129_129_struct_000096_spg129,4.333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Fe4Rh9_gen_output0_spg_87_87_struct_000083_spg87_relaxed.cif,-0.0013944358,-3.0617739915840008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe4Rh9_gen_output0_spg_87_87_struct_000083_spg87_relaxed.cif,-0.0054266006,Fe4Rh9_gen_output0_spg_87_87_struct_000083_spg87,9.076923076923077,2.4325212770525995
CrystalFormer-alex20,formula_ErZn11Ni_gen_output15_spg_12_12_struct_000033_spg12_relaxed.cif,-0.00064508617,-9.561754600470902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErZn11Ni_gen_output15_spg_12_12_struct_000033_spg12_relaxed.cif,-0.24078,ErZn11Ni_gen_output15_spg_12_12_struct_000033_spg12,9.23076923076923,3.3317550504165716
CrystalFormer-alex20,formula_DyBPtN_gen_output0_spg_129_129_struct_000116_spg129_relaxed.cif,-0.00014624372,-1.7449984472208338e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyBPtN_gen_output0_spg_129_129_struct_000116_spg129_relaxed.cif,-1.2357249,DyBPtN_gen_output0_spg_129_129_struct_000116_spg129,1.75,1.299038105676658
CrystalFormer-alex20,formula_ErHfCu_gen_output17_spg_62_62_struct_000021_spg62_relaxed.cif,0.00024483353,-8.747521496366302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErHfCu_gen_output17_spg_62_62_struct_000021_spg62_relaxed.cif,-0.14258778,ErHfCu_gen_output17_spg_62_62_struct_000021_spg62,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_Er3Ga3Ge2Os_gen_output5_spg_189_189_struct_000055_spg189_relaxed.cif,-0.00059778616,-6.628220603721597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3Ga3Ge2Os_gen_output5_spg_189_189_struct_000055_spg189_relaxed.cif,-0.67034817,Er3Ga3Ge2Os_gen_output5_spg_189_189_struct_000055_spg189,6.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Dy3TlN_gen_output9_spg_221_221_struct_000036_spg221_relaxed.cif,-0.001149796,-6.25584101317608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3TlN_gen_output9_spg_221_221_struct_000036_spg221_relaxed.cif,-0.95409775,Dy3TlN_gen_output9_spg_221_221_struct_000036_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_EuAsPd_gen_output0_spg_109_109_struct_000195_spg109_relaxed.cif,0.00028441846,-1.28318658944763e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuAsPd_gen_output0_spg_109_109_struct_000195_spg109_relaxed.cif,-1.0598532,EuAsPd_gen_output0_spg_109_109_struct_000195_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Fe5Rh_gen_output0_spg_35_35_struct_000006_spg35_relaxed.cif,-0.0009415783,-0.3507664302728281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe5Rh_gen_output0_spg_35_35_struct_000006_spg35_relaxed.cif,0.45362285,Fe5Rh_gen_output0_spg_35_35_struct_000006_spg35,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_DyAlSe3_gen_output0_spg_40_40_struct_000001_spg40_relaxed.cif,1.0015635,-0.1729238540444607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyAlSe3_gen_output0_spg_40_40_struct_000001_spg40_relaxed.cif,-1.6369833,DyAlSe3_gen_output0_spg_40_40_struct_000001_spg40,2.8,1.9390719429665315
CrystalFormer-alex20,formula_FeF2_gen_output0_spg_152_152_struct_000042_spg152_relaxed.cif,1.0008954,-0.1044262318276469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeF2_gen_output0_spg_152_152_struct_000042_spg152_relaxed.cif,-2.552185,FeF2_gen_output0_spg_152_152_struct_000042_spg152,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_ErSc2Au3_gen_output3_spg_65_65_struct_000041_spg65_relaxed.cif,-0.00022190809,-0.3067171959840195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErSc2Au3_gen_output3_spg_65_65_struct_000041_spg65_relaxed.cif,-0.85084295,ErSc2Au3_gen_output3_spg_65_65_struct_000041_spg65,8.0,0.0
CrystalFormer-alex20,formula_Er5(FeSe)2_gen_output0_spg_64_64_struct_000041_spg64_relaxed.cif,-0.0018322319,-1.664884287716378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er5(FeSe)2_gen_output0_spg_64_64_struct_000041_spg64_relaxed.cif,-0.8907864,Er5(FeSe)2_gen_output0_spg_64_64_struct_000041_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Er4GaPd3_gen_output0_spg_25_25_struct_000027_spg25_relaxed.cif,-0.0001485385,-0.0309977034566503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4GaPd3_gen_output0_spg_25_25_struct_000027_spg25_relaxed.cif,-0.872259,Er4GaPd3_gen_output0_spg_25_25_struct_000027_spg25,8.0,1.0
CrystalFormer-alex20,formula_Fe2Co2Tc2Pb(O5F)2_gen_output5_spg_2_2_struct_000096_spg2_relaxed.cif,0.9980786,-0.1866254566710395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2Co2Tc2Pb(O5F)2_gen_output5_spg_2_2_struct_000096_spg2_relaxed.cif,-1.3552884,Fe2Co2Tc2Pb(O5F)2_gen_output5_spg_2_2_struct_000096_spg2,2.8421052631578947,1.5648493418230007
CrystalFormer-alex20,formula_ErTeAuSe4_gen_output9_spg_63_63_struct_000072_spg63_relaxed.cif,0.9985069,-4.821374355502541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErTeAuSe4_gen_output9_spg_63_63_struct_000072_spg63_relaxed.cif,-0.82084596,ErTeAuSe4_gen_output9_spg_63_63_struct_000072_spg63,3.5714285714285716,0.7284313590846835
CrystalFormer-alex20,formula_Dy5Ga2Sb_gen_output0_spg_140_140_struct_000012_spg140_relaxed.cif,-0.0006997846,-1.2034542447193445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5Ga2Sb_gen_output0_spg_140_140_struct_000012_spg140_relaxed.cif,-0.6876725,Dy5Ga2Sb_gen_output0_spg_140_140_struct_000012_spg140,6.75,2.0463381929681126
CrystalFormer-alex20,formula_FeN_gen_output1_spg_186_186_struct_000065_spg186_relaxed.cif,-0.0019559525,-0.2626276111526704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeN_gen_output1_spg_186_186_struct_000065_spg186_relaxed.cif,-0.15419018,FeN_gen_output1_spg_186_186_struct_000065_spg186,4.0,0.0
CrystalFormer-alex20,formula_Er6NpS12_gen_output2_spg_148_148_struct_000013_spg148_relaxed.cif,1.0003273,-1.4363737096797977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er6NpS12_gen_output2_spg_148_148_struct_000013_spg148_relaxed.cif,-2.179357,Er6NpS12_gen_output2_spg_148_148_struct_000013_spg148,4.105263157894737,1.65098812014296
CrystalFormer-alex20,formula_ErFe2TcPd6_gen_output0_spg_11_11_struct_000016_spg11_relaxed.cif,-0.0003123805,-1.2086001158620736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErFe2TcPd6_gen_output0_spg_11_11_struct_000016_spg11_relaxed.cif,-0.32289153,ErFe2TcPd6_gen_output0_spg_11_11_struct_000016_spg11,10.9,1.2206555615733703
CrystalFormer-alex20,formula_Er4Ni3Pd_gen_output1_spg_25_25_struct_000010_spg25_relaxed.cif,-0.00065947324,-0.010334987684389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4Ni3Pd_gen_output1_spg_25_25_struct_000010_spg25_relaxed.cif,-0.58631504,Er4Ni3Pd_gen_output1_spg_25_25_struct_000010_spg25,6.75,1.7853571071357126
CrystalFormer-alex20,formula_DyCo2_gen_output3_spg_227_227_struct_000039_spg227_relaxed.cif,-0.0025872737,2.425101817734508e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyCo2_gen_output3_spg_227_227_struct_000039_spg227_relaxed.cif,-0.18164583,DyCo2_gen_output3_spg_227_227_struct_000039_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Fe2AuO4_gen_output0_spg_141_141_struct_000145_spg141_relaxed.cif,0.9659773,-1.414412237513123e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2AuO4_gen_output0_spg_141_141_struct_000145_spg141_relaxed.cif,-1.3874261,Fe2AuO4_gen_output0_spg_141_141_struct_000145_spg141,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Er(ZnIn)3_gen_output0_spg_176_176_struct_000063_spg176_relaxed.cif,-0.0006288439,-8.398296571529989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er(ZnIn)3_gen_output0_spg_176_176_struct_000063_spg176_relaxed.cif,-0.24076387,Er(ZnIn)3_gen_output0_spg_176_176_struct_000063_spg176,4.285714285714286,1.9794866372215745
CrystalFormer-alex20,formula_EuCo3B_gen_output10_spg_221_221_struct_000080_spg221_relaxed.cif,-0.0016882718,8.771703148407726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuCo3B_gen_output10_spg_221_221_struct_000080_spg221_relaxed.cif,-0.22243688,EuCo3B_gen_output10_spg_221_221_struct_000080_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_FeIrRh_gen_output3_spg_65_65_struct_000057_spg65_relaxed.cif,-0.00071008503,-1.3567962316475537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeIrRh_gen_output3_spg_65_65_struct_000057_spg65_relaxed.cif,-0.069099784,FeIrRh_gen_output3_spg_65_65_struct_000057_spg65,12.0,0.0
CrystalFormer-alex20,formula_Eu3PbBr3_gen_output1_spg_221_221_struct_000086_spg221_relaxed.cif,0.001481872,-1.204155488152523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu3PbBr3_gen_output1_spg_221_221_struct_000086_spg221_relaxed.cif,-1.7221183,Eu3PbBr3_gen_output1_spg_221_221_struct_000086_spg221,5.142857142857143,0.989743318610787
CrystalFormer-alex20,formula_Er3Fe3P4_gen_output1_spg_220_220_struct_000013_spg220_relaxed.cif,1.0009389,-1.0392121807458017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3Fe3P4_gen_output1_spg_220_220_struct_000013_spg220_relaxed.cif,-0.86119413,Er3Fe3P4_gen_output1_spg_220_220_struct_000013_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Fe_gen_output11_spg_221_221_struct_000055_spg221_relaxed.cif,-0.0012320094,-1.4426692024759966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe_gen_output11_spg_221_221_struct_000055_spg221_relaxed.cif,0.062035397,Fe_gen_output11_spg_221_221_struct_000055_spg221,12.0,0.0
CrystalFormer-alex20,formula_Dy5Tm2S7_gen_output2_spg_160_160_struct_000040_spg160_relaxed.cif,-0.0017604381,-1.2333818026504737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5Tm2S7_gen_output2_spg_160_160_struct_000040_spg160_relaxed.cif,-2.1974475,Dy5Tm2S7_gen_output2_spg_160_160_struct_000040_spg160,4.857142857142857,0.7423074889580902
CrystalFormer-alex20,formula_Eu2NpO8_gen_output0_spg_42_42_struct_000059_spg42_relaxed.cif,-0.0012059473,-4.649560792991406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2NpO8_gen_output0_spg_42_42_struct_000059_spg42_relaxed.cif,-2.5968065,Eu2NpO8_gen_output0_spg_42_42_struct_000059_spg42,1.8181818181818181,1.3360853142453697
CrystalFormer-alex20,formula_EuNpGe4_gen_output0_spg_119_119_struct_000188_spg119_relaxed.cif,-0.00012167916,-0.0180664271507451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNpGe4_gen_output0_spg_119_119_struct_000188_spg119_relaxed.cif,-0.43025297,EuNpGe4_gen_output0_spg_119_119_struct_000188_spg119,5.666666666666667,4.4969125210773475
CrystalFormer-alex20,formula_Er2Fe5B4_gen_output0_spg_69_69_struct_000026_spg69_relaxed.cif,-0.0005270988,-3.406263489228515e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2Fe5B4_gen_output0_spg_69_69_struct_000026_spg69_relaxed.cif,-0.45319635,Er2Fe5B4_gen_output0_spg_69_69_struct_000026_spg69,5.818181818181818,2.9485954073139733
CrystalFormer-alex20,formula_EuGeIr_gen_output0_spg_198_198_struct_000015_spg198_relaxed.cif,0.00046876445,-9.734429321896616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuGeIr_gen_output0_spg_198_198_struct_000015_spg198_relaxed.cif,-0.7152182,EuGeIr_gen_output0_spg_198_198_struct_000015_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Er4InSb3_gen_output0_spg_13_13_struct_000132_spg13_relaxed.cif,-0.0016684234,-0.5052734643613921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er4InSb3_gen_output0_spg_13_13_struct_000132_spg13_relaxed.cif,-0.9956274,Er4InSb3_gen_output0_spg_13_13_struct_000132_spg13,6.0,0.0
CrystalFormer-alex20,formula_ErSc3In3Te8_gen_output0_spg_166_166_struct_000054_spg166_relaxed.cif,1.000706,-1.571766071431087e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErSc3In3Te8_gen_output0_spg_166_166_struct_000054_spg166_relaxed.cif,-1.1181196,ErSc3In3Te8_gen_output0_spg_166_166_struct_000054_spg166,4.4,1.4966629547095767
CrystalFormer-alex20,formula_DyThScCu_gen_output1_spg_99_99_struct_000012_spg99_relaxed.cif,0.00039866567,-0.6750558420057173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyThScCu_gen_output1_spg_99_99_struct_000012_spg99_relaxed.cif,-0.06696949,DyThScCu_gen_output1_spg_99_99_struct_000012_spg99,6.25,3.344772040064913
CrystalFormer-alex20,formula_Dy5(CdGa)2_gen_output0_spg_64_64_struct_000005_spg64_relaxed.cif,-0.0007122718,-0.2646562128897786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5(CdGa)2_gen_output0_spg_64_64_struct_000005_spg64_relaxed.cif,-0.42376286,Dy5(CdGa)2_gen_output0_spg_64_64_struct_000005_spg64,4.666666666666667,2.0548046676563256
CrystalFormer-alex20,formula_Fe3RhSe4_gen_output0_spg_215_215_struct_000015_spg215_relaxed.cif,-0.0017392561,-0.1895636888979664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3RhSe4_gen_output0_spg_215_215_struct_000015_spg215_relaxed.cif,-0.284059,Fe3RhSe4_gen_output0_spg_215_215_struct_000015_spg215,4.75,1.984313483298443
CrystalFormer-alex20,formula_ErAl3Au5_gen_output0_spg_193_193_struct_000156_spg193_relaxed.cif,0.0008115433,-2.2620208834821343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErAl3Au5_gen_output0_spg_193_193_struct_000156_spg193_relaxed.cif,-0.45810607,ErAl3Au5_gen_output0_spg_193_193_struct_000156_spg193,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_DyThGa6_gen_output0_spg_25_25_struct_000044_spg25_relaxed.cif,-0.00037715957,-0.0306438979153117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyThGa6_gen_output0_spg_25_25_struct_000044_spg25_relaxed.cif,-0.51640356,DyThGa6_gen_output0_spg_25_25_struct_000044_spg25,9.0,2.23606797749979
CrystalFormer-alex20,formula_FeSeBr5_gen_output0_spg_7_7_struct_000061_spg7_relaxed.cif,0.99570227,-0.1423551165872216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSeBr5_gen_output0_spg_7_7_struct_000061_spg7_relaxed.cif,-0.743158,FeSeBr5_gen_output0_spg_7_7_struct_000061_spg7,1.8571428571428572,1.355261854357877
CrystalFormer-alex20,formula_Dy3Tl(BO3)4_gen_output0_spg_155_155_struct_000003_spg155_relaxed.cif,1.0020378,-1.6286135984828398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3Tl(BO3)4_gen_output0_spg_155_155_struct_000003_spg155_relaxed.cif,-3.1147401,Dy3Tl(BO3)4_gen_output0_spg_155_155_struct_000003_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_FeSn2IrPb3_gen_output0_spg_31_31_struct_000084_spg31_relaxed.cif,-0.000857722,-0.558773709772399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeSn2IrPb3_gen_output0_spg_31_31_struct_000084_spg31_relaxed.cif,0.07606517,FeSn2IrPb3_gen_output0_spg_31_31_struct_000084_spg31,2.5714285714285716,1.178030178747903
CrystalFormer-alex20,formula_DyErCSe_gen_output3_spg_160_160_struct_000050_spg160_relaxed.cif,-0.0013107359,-1.488924735705206e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyErCSe_gen_output3_spg_160_160_struct_000050_spg160_relaxed.cif,-1.2880034,DyErCSe_gen_output3_spg_160_160_struct_000050_spg160,4.5,1.5
CrystalFormer-alex20,formula_Eu2Ga3Ir_gen_output7_spg_194_194_struct_000003_spg194_relaxed.cif,-0.00093663856,-7.37346446439987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu2Ga3Ir_gen_output7_spg_194_194_struct_000003_spg194_relaxed.cif,-0.66542745,Eu2Ga3Ir_gen_output7_spg_194_194_struct_000003_spg194,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_FeF3_gen_output0_spg_167_167_struct_000015_spg167_relaxed.cif,1.0024297,-2.513080968063533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeF3_gen_output0_spg_167_167_struct_000015_spg167_relaxed.cif,-2.6718717,FeF3_gen_output0_spg_167_167_struct_000015_spg167,3.0,1.7320508075688772
CrystalFormer-alex20,formula_DyTh3Se4_gen_output0_spg_13_13_struct_000011_spg13_relaxed.cif,-0.0015226156,-0.1014104737923145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyTh3Se4_gen_output0_spg_13_13_struct_000011_spg13_relaxed.cif,-1.802395,DyTh3Se4_gen_output0_spg_13_13_struct_000011_spg13,6.0,0.0
CrystalFormer-alex20,formula_Er2FeRe3_gen_output14_spg_166_166_struct_000068_spg166_relaxed.cif,-0.0003328249,-7.809002683147129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er2FeRe3_gen_output14_spg_166_166_struct_000068_spg166_relaxed.cif,-0.23980606,Er2FeRe3_gen_output14_spg_166_166_struct_000068_spg166,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Fe3S4_gen_output2_spg_227_227_struct_000002_spg227_relaxed.cif,0.0009314716,-4.960420401168561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3S4_gen_output2_spg_227_227_struct_000002_spg227_relaxed.cif,-0.74845827,Fe3S4_gen_output2_spg_227_227_struct_000002_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_EuGaIr_gen_output4_spg_187_187_struct_000044_spg187_relaxed.cif,-0.0010372549,-2.926894909417907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuGaIr_gen_output4_spg_187_187_struct_000044_spg187_relaxed.cif,-0.7009634,EuGaIr_gen_output4_spg_187_187_struct_000044_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Eu(AuF4)2_gen_output0_spg_97_97_struct_000010_spg97_relaxed.cif,0.03151828,-0.0701080482577691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Eu(AuF4)2_gen_output0_spg_97_97_struct_000010_spg97_relaxed.cif,-2.3116336,Eu(AuF4)2_gen_output0_spg_97_97_struct_000010_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_Er10(FeSe)3_gen_output1_spg_189_189_struct_000050_spg189_relaxed.cif,-0.0015388094,-2.5523128942386446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er10(FeSe)3_gen_output1_spg_189_189_struct_000050_spg189_relaxed.cif,-0.72554076,Er10(FeSe)3_gen_output1_spg_189_189_struct_000050_spg189,5.5,1.9364916731037085
CrystalFormer-alex20,formula_Er3ScHg2_gen_output1_spg_26_26_struct_000005_spg26_relaxed.cif,-0.0021770522,-0.0262027610215177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3ScHg2_gen_output1_spg_26_26_struct_000005_spg26_relaxed.cif,-0.338836,Er3ScHg2_gen_output1_spg_26_26_struct_000005_spg26,5.833333333333333,1.3437096247164249
CrystalFormer-alex20,formula_Er5(ScAu)4_gen_output0_spg_87_87_struct_000012_spg87_relaxed.cif,-0.00023934245,-1.199931286626525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er5(ScAu)4_gen_output0_spg_87_87_struct_000012_spg87_relaxed.cif,-0.59492564,Er5(ScAu)4_gen_output0_spg_87_87_struct_000012_spg87,3.6923076923076925,0.46153846153846156
CrystalFormer-alex20,formula_Fe3(BRh)4_gen_output0_spg_217_217_struct_000013_spg217_relaxed.cif,-0.0010179579,-4.363075580207997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3(BRh)4_gen_output0_spg_217_217_struct_000013_spg217_relaxed.cif,-0.011048645,Fe3(BRh)4_gen_output0_spg_217_217_struct_000013_spg217,4.7272727272727275,2.0489868490153897
CrystalFormer-alex20,formula_DyHo3Zn_gen_output8_spg_2_2_struct_000065_spg2_relaxed.cif,-0.0011714771,-9.182083626248288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyHo3Zn_gen_output8_spg_2_2_struct_000065_spg2_relaxed.cif,-0.114652276,DyHo3Zn_gen_output8_spg_2_2_struct_000065_spg2,4.0,1.7888543819998317
CrystalFormer-alex20,formula_FeReRh_gen_output0_spg_156_156_struct_000059_spg156_relaxed.cif,-0.0009535253,-2.405223473353855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeReRh_gen_output0_spg_156_156_struct_000059_spg156_relaxed.cif,0.068148404,FeReRh_gen_output0_spg_156_156_struct_000059_spg156,8.0,4.242640687119285
CrystalFormer-alex20,formula_FeCo2BRh_gen_output0_spg_42_42_struct_000057_spg42_relaxed.cif,-0.0015444458,-3.216002216178195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeCo2BRh_gen_output0_spg_42_42_struct_000057_spg42_relaxed.cif,0.25813964,FeCo2BRh_gen_output0_spg_42_42_struct_000057_spg42,3.8,1.661324772583615
CrystalFormer-alex20,formula_Dy3Ho3Zn_gen_output0_spg_176_176_struct_000141_spg176_relaxed.cif,-0.0015123487,-0.9654982968357472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy3Ho3Zn_gen_output0_spg_176_176_struct_000141_spg176_relaxed.cif,-0.028682187,Dy3Ho3Zn_gen_output0_spg_176_176_struct_000141_spg176,12.0,0.0
CrystalFormer-alex20,formula_Dy2TmCd5_gen_output17_spg_139_139_struct_000004_spg139_relaxed.cif,-0.0010263696,-2.2350412177284132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2TmCd5_gen_output17_spg_139_139_struct_000004_spg139_relaxed.cif,-0.3244738,Dy2TmCd5_gen_output17_spg_139_139_struct_000004_spg139,8.0,0.0
CrystalFormer-alex20,formula_FeRh3_gen_output0_spg_59_59_struct_000023_spg59_relaxed.cif,-0.0015492663,-6.010392483105818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeRh3_gen_output0_spg_59_59_struct_000023_spg59_relaxed.cif,-0.058830515,FeRh3_gen_output0_spg_59_59_struct_000023_spg59,12.0,0.0
CrystalFormer-alex20,formula_Fe2Rh_gen_output0_spg_40_40_struct_000013_spg40_relaxed.cif,-0.0004714802,1.0149313315650517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2Rh_gen_output0_spg_40_40_struct_000013_spg40_relaxed.cif,-0.052130222,Fe2Rh_gen_output0_spg_40_40_struct_000013_spg40,8.0,0.0
CrystalFormer-alex20,formula_Er3Bi4Pd3_gen_output0_spg_220_220_struct_000016_spg220_relaxed.cif,-0.00020899996,-1.6854693071799922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3Bi4Pd3_gen_output0_spg_220_220_struct_000016_spg220_relaxed.cif,-0.7376976,Er3Bi4Pd3_gen_output0_spg_220_220_struct_000016_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_EuNpF6_gen_output34_spg_225_225_struct_000044_spg225_relaxed.cif,0.0053333044,1.812874380025877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNpF6_gen_output34_spg_225_225_struct_000044_spg225_relaxed.cif,-3.9446666,EuNpF6_gen_output34_spg_225_225_struct_000044_spg225,3.0,1.7320508075688772
CrystalFormer-alex20,formula_DyYSe_gen_output0_spg_156_156_struct_000038_spg156_relaxed.cif,-0.0022978336,-0.0140211522012705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyYSe_gen_output0_spg_156_156_struct_000038_spg156_relaxed.cif,-1.3597611,DyYSe_gen_output0_spg_156_156_struct_000038_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Dy5Ho6Er_gen_output8_spg_2_2_struct_000006_spg2_relaxed.cif,-0.000714954,-0.3233462544064495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5Ho6Er_gen_output8_spg_2_2_struct_000006_spg2_relaxed.cif,0.018012226,Dy5Ho6Er_gen_output8_spg_2_2_struct_000006_spg2,12.0,0.0
CrystalFormer-alex20,formula_FeReIr2_gen_output0_spg_25_25_struct_000060_spg25_relaxed.cif,-0.00075049326,-0.7778021130930679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeReIr2_gen_output0_spg_25_25_struct_000060_spg25_relaxed.cif,-0.221165,FeReIr2_gen_output0_spg_25_25_struct_000060_spg25,12.0,0.0
CrystalFormer-alex20,formula_ErAu3_gen_output3_spg_221_221_struct_000051_spg221_relaxed.cif,-0.0003657937,-1.1781927186709342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErAu3_gen_output3_spg_221_221_struct_000051_spg221_relaxed.cif,-0.70842564,ErAu3_gen_output3_spg_221_221_struct_000051_spg221,12.0,0.0
CrystalFormer-alex20,formula_Dy2TmSi4_gen_output4_spg_71_71_struct_000022_spg71_relaxed.cif,-0.00032175705,1.0035643615007324e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2TmSi4_gen_output4_spg_71_71_struct_000022_spg71_relaxed.cif,-0.7126794,Dy2TmSi4_gen_output4_spg_71_71_struct_000022_spg71,5.142857142857143,3.440455593940656
CrystalFormer-alex20,formula_ErFeH3_gen_output2_spg_186_186_struct_000016_spg186_relaxed.cif,-0.0017253533,-2.8327750137374923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErFeH3_gen_output2_spg_186_186_struct_000016_spg186_relaxed.cif,-0.5662451,ErFeH3_gen_output2_spg_186_186_struct_000016_spg186,3.6,1.9595917942265426
CrystalFormer-alex20,formula_Dy2Zn3In_gen_output0_spg_69_69_struct_000000_spg69_relaxed.cif,-0.0010491163,-1.635305267373515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy2Zn3In_gen_output0_spg_69_69_struct_000000_spg69_relaxed.cif,-0.40387642,Dy2Zn3In_gen_output0_spg_69_69_struct_000000_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_FeCoTc2S7_gen_output0_spg_1_1_struct_000177_spg1_relaxed.cif,0.0019653738,-0.3382619505312695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeCoTc2S7_gen_output0_spg_1_1_struct_000177_spg1_relaxed.cif,-0.7784296,FeCoTc2S7_gen_output0_spg_1_1_struct_000177_spg1,3.3636363636363638,0.9791208740244551
CrystalFormer-alex20,formula_Fe3O4_gen_output0_spg_88_88_struct_000021_spg88_relaxed.cif,0.99411106,-1.0364386602763437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe3O4_gen_output0_spg_88_88_struct_000021_spg88_relaxed.cif,-1.7859546,Fe3O4_gen_output0_spg_88_88_struct_000021_spg88,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Dy4Co3Au_gen_output0_spg_25_25_struct_000021_spg25_relaxed.cif,-0.0013704337,-0.0241703857509207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy4Co3Au_gen_output0_spg_25_25_struct_000021_spg25_relaxed.cif,-0.3722275,Dy4Co3Au_gen_output0_spg_25_25_struct_000021_spg25,4.5,2.29128784747792
CrystalFormer-alex20,formula_Dy5As4Se_gen_output1_spg_87_87_struct_000008_spg87_relaxed.cif,-0.0028000101,-1.0317368583410649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy5As4Se_gen_output1_spg_87_87_struct_000008_spg87_relaxed.cif,-1.6822913,Dy5As4Se_gen_output1_spg_87_87_struct_000008_spg87,6.0,0.0
CrystalFormer-alex20,formula_EuSc3Al8_gen_output1_spg_156_156_struct_000002_spg156_relaxed.cif,0.00019955635,-1.4150964786312413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuSc3Al8_gen_output1_spg_156_156_struct_000002_spg156_relaxed.cif,-0.4561881,EuSc3Al8_gen_output1_spg_156_156_struct_000002_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Er3TmO6_gen_output0_spg_148_148_struct_000001_spg148_relaxed.cif,1.0005491,-3.100067758564363e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3TmO6_gen_output0_spg_148_148_struct_000001_spg148_relaxed.cif,-4.0805383,Er3TmO6_gen_output0_spg_148_148_struct_000001_spg148,4.8,0.9797958971132713
CrystalFormer-alex20,formula_DyScTcIr_gen_output1_spg_99_99_struct_000014_spg99_relaxed.cif,-0.00034279376,-7.903027350874687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyScTcIr_gen_output1_spg_99_99_struct_000014_spg99_relaxed.cif,-0.5109898,DyScTcIr_gen_output1_spg_99_99_struct_000014_spg99,8.0,0.0
CrystalFormer-alex20,formula_FeGe2_gen_output0_spg_58_58_struct_000034_spg58_relaxed.cif,0.0011715367,-9.995703086301344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeGe2_gen_output0_spg_58_58_struct_000034_spg58_relaxed.cif,0.029084623,FeGe2_gen_output0_spg_58_58_struct_000034_spg58,4.0,1.4142135623730951
CrystalFormer-alex20,formula_DyY3Co8_gen_output1_spg_160_160_struct_000021_spg160_relaxed.cif,-0.0019909926,-1.750663988608754e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_DyY3Co8_gen_output1_spg_160_160_struct_000021_spg160_relaxed.cif,-0.16665423,DyY3Co8_gen_output1_spg_160_160_struct_000021_spg160,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_EuTmCo2_gen_output3_spg_123_123_struct_000093_spg123_relaxed.cif,-0.0018743873,-8.088868208384185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuTmCo2_gen_output3_spg_123_123_struct_000093_spg123_relaxed.cif,0.17191333,EuTmCo2_gen_output3_spg_123_123_struct_000093_spg123,8.0,0.0
CrystalFormer-alex20,formula_Fe7Ir_gen_output21_spg_225_225_struct_000060_spg225_relaxed.cif,-0.0005102083,-0.5518643380799684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe7Ir_gen_output21_spg_225_225_struct_000060_spg225_relaxed.cif,0.008002818,Fe7Ir_gen_output21_spg_225_225_struct_000060_spg225,12.0,0.0
CrystalFormer-alex20,formula_Er(In2Pt)2_gen_output0_spg_136_136_struct_000072_spg136_relaxed.cif,0.0018270761,-1.0244741806257532e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er(In2Pt)2_gen_output0_spg_136_136_struct_000072_spg136_relaxed.cif,-0.6198319,Er(In2Pt)2_gen_output0_spg_136_136_struct_000072_spg136,4.0,1.3093073414159542
CrystalFormer-alex20,formula_Fe2W_gen_output2_spg_227_227_struct_000068_spg227_relaxed.cif,-0.0011080876,1.1869631651898057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Fe2W_gen_output2_spg_227_227_struct_000068_spg227_relaxed.cif,-0.029897928,Fe2W_gen_output2_spg_227_227_struct_000068_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_ErHg2Au_gen_output58_spg_225_225_struct_000048_spg225_relaxed.cif,-0.0009828433,-0.6007810809082934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_ErHg2Au_gen_output58_spg_225_225_struct_000048_spg225_relaxed.cif,-0.4496202,ErHg2Au_gen_output58_spg_225_225_struct_000048_spg225,8.0,0.0
CrystalFormer-alex20,formula_EuNpCl6_gen_output1_spg_148_148_struct_000054_spg148_relaxed.cif,0.99363554,-1.5686547214213002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuNpCl6_gen_output1_spg_148_148_struct_000054_spg148_relaxed.cif,-2.3781817,EuNpCl6_gen_output1_spg_148_148_struct_000054_spg148,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Er12Co6Ir_gen_output1_spg_204_204_struct_000002_spg204_relaxed.cif,-0.0011678226,-1.198326990006937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er12Co6Ir_gen_output1_spg_204_204_struct_000002_spg204_relaxed.cif,-0.30841616,Er12Co6Ir_gen_output1_spg_204_204_struct_000002_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_EuIrN_gen_output0_spg_131_131_struct_000029_spg131_relaxed.cif,-0.0020427592,8.436038909105959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_EuIrN_gen_output0_spg_131_131_struct_000029_spg131_relaxed.cif,-0.7864088,EuIrN_gen_output0_spg_131_131_struct_000029_spg131,2.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_Er3Ga3CoSn2_gen_output6_spg_189_189_struct_000006_spg189_relaxed.cif,-0.0008514598,-4.589180594855912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Er3Ga3CoSn2_gen_output6_spg_189_189_struct_000006_spg189_relaxed.cif,-0.6131129,Er3Ga3CoSn2_gen_output6_spg_189_189_struct_000006_spg189,4.666666666666667,3.2998316455372216
CrystalFormer-alex20,formula_Dy9Ho2Er_gen_output0_spg_191_191_struct_000102_spg191_relaxed.cif,-0.0006080754,-0.3120351064629422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_Dy9Ho2Er_gen_output0_spg_191_191_struct_000102_spg191_relaxed.cif,0.03469199,Dy9Ho2Er_gen_output0_spg_191_191_struct_000102_spg191,9.0,3.082207001484488
CrystalFormer-alex20,formula_FeGeOF5_gen_output1_spg_7_7_struct_000043_spg7_relaxed.cif,1.00265,-1.260642283244756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu1_part2/formula_FeGeOF5_gen_output1_spg_7_7_struct_000043_spg7_relaxed.cif,-2.5814443,FeGeOF5_gen_output1_spg_7_7_struct_000043_spg7,2.125,1.4523687548277813
CrystalFormer-alex20,formula_TbLuRu4_gen_output1_spg_216_216_struct_000001_spg216_relaxed.cif,-0.0016243644,-1.5606509914628704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbLuRu4_gen_output1_spg_216_216_struct_000001_spg216_relaxed.cif,-0.3490789,TbLuRu4_gen_output1_spg_216_216_struct_000001_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_TcS3_gen_output0_spg_41_41_struct_000002_spg41_relaxed.cif,-0.00031844527,-3.4084120486978726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcS3_gen_output0_spg_41_41_struct_000002_spg41_relaxed.cif,-0.5412875,TcS3_gen_output0_spg_41_41_struct_000002_spg41,4.0,0.0
CrystalFormer-alex20,formula_TbSmAu2_gen_output28_spg_225_225_struct_000033_spg225_relaxed.cif,-0.00057541206,-0.1323932670628888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmAu2_gen_output28_spg_225_225_struct_000033_spg225_relaxed.cif,-0.8281586,TbSmAu2_gen_output28_spg_225_225_struct_000033_spg225,8.0,0.0
CrystalFormer-alex20,formula_TaWO3_gen_output0_spg_161_161_struct_000087_spg161_relaxed.cif,0.11594261,-0.818105504190155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaWO3_gen_output0_spg_161_161_struct_000087_spg161_relaxed.cif,-1.9563391,TaWO3_gen_output0_spg_161_161_struct_000087_spg161,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Tb(AlCu2)2_gen_output0_spg_136_136_struct_000046_spg136_relaxed.cif,0.0005968362,-0.1339349420521053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(AlCu2)2_gen_output0_spg_136_136_struct_000046_spg136_relaxed.cif,-0.34258428,Tb(AlCu2)2_gen_output0_spg_136_136_struct_000046_spg136,8.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_TbSmAs2_gen_output1_spg_141_141_struct_000008_spg141_relaxed.cif,-0.0011614747,-1.2002867164103466e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmAs2_gen_output1_spg_141_141_struct_000008_spg141_relaxed.cif,-1.4937091,TbSmAs2_gen_output1_spg_141_141_struct_000008_spg141,6.0,0.0
CrystalFormer-alex20,formula_TaWO4F_gen_output0_spg_9_9_struct_000075_spg9_relaxed.cif,0.99975395,-0.5077282706153208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaWO4F_gen_output0_spg_9_9_struct_000075_spg9_relaxed.cif,-2.542779,TaWO4F_gen_output0_spg_9_9_struct_000075_spg9,2.2857142857142856,1.4846149779161806
CrystalFormer-alex20,formula_Tb14HoSc_gen_output1_spg_38_38_struct_000005_spg38_relaxed.cif,-0.0010487773,-0.5777950448636021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb14HoSc_gen_output1_spg_38_38_struct_000005_spg38_relaxed.cif,0.020172,Tb14HoSc_gen_output1_spg_38_38_struct_000005_spg38,12.0,0.0
CrystalFormer-alex20,formula_Te(PdO3)2_gen_output0_spg_136_136_struct_000010_spg136_relaxed.cif,-0.0022191405,-1.563529249771003e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te(PdO3)2_gen_output0_spg_136_136_struct_000010_spg136_relaxed.cif,-1.0474534,Te(PdO3)2_gen_output0_spg_136_136_struct_000010_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_TbCeSmYCo2_gen_output0_spg_26_26_struct_000086_spg26_relaxed.cif,-0.0012678243,-0.6757726444414279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbCeSmYCo2_gen_output0_spg_26_26_struct_000086_spg26_relaxed.cif,-0.19074015,TbCeSmYCo2_gen_output0_spg_26_26_struct_000086_spg26,2.3333333333333335,1.1055415967851332
CrystalFormer-alex20,formula_TbTlPbF7_gen_output5_spg_1_1_struct_000005_spg1_relaxed.cif,1.0012279,-4.875198892863016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTlPbF7_gen_output5_spg_1_1_struct_000005_spg1_relaxed.cif,-3.2451706,TbTlPbF7_gen_output5_spg_1_1_struct_000005_spg1,3.2,1.98997487421324
CrystalFormer-alex20,formula_Te2Pt_gen_output0_spg_205_205_struct_000001_spg205_relaxed.cif,0.000996992,-1.414317267177842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te2Pt_gen_output0_spg_205_205_struct_000001_spg205_relaxed.cif,-0.50281227,Te2Pt_gen_output0_spg_205_205_struct_000001_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_TaWO4_gen_output0_spg_88_88_struct_000010_spg88_relaxed.cif,0.9993664,-9.143617473291515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaWO4_gen_output0_spg_88_88_struct_000010_spg88_relaxed.cif,-2.4207537,TaWO4_gen_output0_spg_88_88_struct_000010_spg88,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Tb2TiAlRu2_gen_output0_spg_72_72_struct_000079_spg72_relaxed.cif,-0.0016836077,-1.651247057267246e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2TiAlRu2_gen_output0_spg_72_72_struct_000079_spg72_relaxed.cif,-0.5501492,Tb2TiAlRu2_gen_output0_spg_72_72_struct_000079_spg72,6.333333333333333,2.3570226039551585
CrystalFormer-alex20,formula_Tb2CdRh2_gen_output0_spg_127_127_struct_000136_spg127_relaxed.cif,-0.000785701,-3.2540034952337734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2CdRh2_gen_output0_spg_127_127_struct_000136_spg127_relaxed.cif,-0.70913565,Tb2CdRh2_gen_output0_spg_127_127_struct_000136_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_Tb2YEr_gen_output0_spg_55_55_struct_000011_spg55_relaxed.cif,-0.00087708235,-0.4754759505371251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2YEr_gen_output0_spg_55_55_struct_000011_spg55_relaxed.cif,0.016751707,Tb2YEr_gen_output0_spg_55_55_struct_000011_spg55,12.0,0.0
CrystalFormer-alex20,formula_Tb2Cu2Sn_gen_output3_spg_127_127_struct_000044_spg127_relaxed.cif,-0.0007853918,-2.705312348245724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Cu2Sn_gen_output3_spg_127_127_struct_000044_spg127_relaxed.cif,-0.4934877,Tb2Cu2Sn_gen_output3_spg_127_127_struct_000044_spg127,3.6,2.2449944320643644
CrystalFormer-alex20,formula_Tb3VGe6_gen_output0_spg_167_167_struct_000104_spg167_relaxed.cif,0.00022035837,7.500681571487317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3VGe6_gen_output0_spg_167_167_struct_000104_spg167_relaxed.cif,-0.62538266,Tb3VGe6_gen_output0_spg_167_167_struct_000104_spg167,4.8,2.2715633383201097
CrystalFormer-alex20,formula_TbDy(AlZn)2_gen_output4_spg_164_164_struct_000024_spg164_relaxed.cif,-0.00056113675,-2.1511908369932966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbDy(AlZn)2_gen_output4_spg_164_164_struct_000024_spg164_relaxed.cif,-0.45574895,TbDy(AlZn)2_gen_output4_spg_164_164_struct_000024_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_TbEr3Tl2_gen_output0_spg_26_26_struct_000019_spg26_relaxed.cif,-0.00015782192,-6.673516963914888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbEr3Tl2_gen_output0_spg_26_26_struct_000019_spg26_relaxed.cif,-0.28432655,TbEr3Tl2_gen_output0_spg_26_26_struct_000019_spg26,6.833333333333333,2.4776781245530843
CrystalFormer-alex20,formula_Tb3(ScAl)4_gen_output5_spg_71_71_struct_000042_spg71_relaxed.cif,-0.00039460883,-1.5420550851960335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3(ScAl)4_gen_output5_spg_71_71_struct_000042_spg71_relaxed.cif,-0.30089542,Tb3(ScAl)4_gen_output5_spg_71_71_struct_000042_spg71,6.181818181818182,2.5873180855923104
CrystalFormer-alex20,formula_Tb3V3As4_gen_output1_spg_220_220_struct_000044_spg220_relaxed.cif,-0.0017136261,-2.261543301013248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3V3As4_gen_output1_spg_220_220_struct_000044_spg220_relaxed.cif,-0.83019435,Tb3V3As4_gen_output1_spg_220_220_struct_000044_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_TbTh2Ni_gen_output17_spg_62_62_struct_000015_spg62_relaxed.cif,-0.0010107085,-8.595337248664085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTh2Ni_gen_output17_spg_62_62_struct_000015_spg62_relaxed.cif,-0.2344572,TbTh2Ni_gen_output17_spg_62_62_struct_000015_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_TbThCdO2_gen_output2_spg_107_107_struct_000035_spg107_relaxed.cif,0.00038007647,-0.4081045889309797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbThCdO2_gen_output2_spg_107_107_struct_000035_spg107_relaxed.cif,-2.7968986,TbThCdO2_gen_output2_spg_107_107_struct_000035_spg107,5.6,3.2
CrystalFormer-alex20,formula_TbSmO4_gen_output0_spg_88_88_struct_000011_spg88_relaxed.cif,0.00071656704,-1.709246891222755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmO4_gen_output0_spg_88_88_struct_000011_spg88_relaxed.cif,-3.1503117,TbSmO4_gen_output0_spg_88_88_struct_000011_spg88,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_TbGaFe2N_gen_output7_spg_63_63_struct_000032_spg63_relaxed.cif,3.6872923e-05,-0.4467605631754553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbGaFe2N_gen_output7_spg_63_63_struct_000032_spg63_relaxed.cif,-0.6576931,TbGaFe2N_gen_output7_spg_63_63_struct_000032_spg63,2.8,1.9390719429665317
CrystalFormer-alex20,formula_Tb3NpRh8_gen_output2_spg_160_160_struct_000044_spg160_relaxed.cif,-0.0012970343,-0.437143189953343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3NpRh8_gen_output2_spg_160_160_struct_000044_spg160_relaxed.cif,-0.5974335,Tb3NpRh8_gen_output2_spg_160_160_struct_000044_spg160,6.416666666666667,1.9346977943739831
CrystalFormer-alex20,formula_Tb2GdTm5_gen_output0_spg_55_55_struct_000010_spg55_relaxed.cif,-0.00091225654,-7.032409677181047e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2GdTm5_gen_output0_spg_55_55_struct_000010_spg55_relaxed.cif,0.0052312613,Tb2GdTm5_gen_output0_spg_55_55_struct_000010_spg55,12.0,0.0
CrystalFormer-alex20,formula_TbHo(ScBi2)2_gen_output0_spg_10_10_struct_000131_spg10_relaxed.cif,-0.001533933,-4.5468731619216586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbHo(ScBi2)2_gen_output0_spg_10_10_struct_000131_spg10_relaxed.cif,-0.78524804,TbHo(ScBi2)2_gen_output0_spg_10_10_struct_000131_spg10,6.0,0.0
CrystalFormer-alex20,formula_Tb3SmGa6_gen_output0_spg_167_167_struct_000144_spg167_relaxed.cif,-0.0003216453,-2.2934816866256376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3SmGa6_gen_output0_spg_167_167_struct_000144_spg167_relaxed.cif,-0.59527725,Tb3SmGa6_gen_output0_spg_167_167_struct_000144_spg167,2.4,1.8000000000000003
CrystalFormer-alex20,formula_Tb6HoSc2_gen_output0_spg_15_15_struct_000102_spg15_relaxed.cif,-0.001270961,-0.4345989522112914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb6HoSc2_gen_output0_spg_15_15_struct_000102_spg15_relaxed.cif,0.036020607,Tb6HoSc2_gen_output0_spg_15_15_struct_000102_spg15,5.777777777777778,2.148786622868191
CrystalFormer-alex20,formula_Te3Se_gen_output0_spg_83_83_struct_000016_spg83_relaxed.cif,0.9928731,-0.5514355704254263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te3Se_gen_output0_spg_83_83_struct_000016_spg83_relaxed.cif,-0.31807536,Te3Se_gen_output0_spg_83_83_struct_000016_spg83,3.25,1.0897247358851685
CrystalFormer-alex20,formula_TaFe4W3_gen_output0_spg_47_47_struct_000035_spg47_relaxed.cif,-4.2885542e-05,-1.7647043450370552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaFe4W3_gen_output0_spg_47_47_struct_000035_spg47_relaxed.cif,0.08620374,TaFe4W3_gen_output0_spg_47_47_struct_000035_spg47,8.0,0.0
CrystalFormer-alex20,formula_Tb5SmTl3_gen_output1_spg_193_193_struct_000013_spg193_relaxed.cif,-0.00047989562,-6.061079127126611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5SmTl3_gen_output1_spg_193_193_struct_000013_spg193_relaxed.cif,-0.2857013,Tb5SmTl3_gen_output1_spg_193_193_struct_000013_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_TePdRhSe_gen_output0_spg_29_29_struct_000011_spg29_relaxed.cif,-0.0007636547,-6.509918528754279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TePdRhSe_gen_output0_spg_29_29_struct_000011_spg29_relaxed.cif,-0.31148773,TePdRhSe_gen_output0_spg_29_29_struct_000011_spg29,4.25,0.82915619758885
CrystalFormer-alex20,formula_TbZn2Ni3_gen_output4_spg_63_63_struct_000053_spg63_relaxed.cif,0.0001571849,1.679943858460594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbZn2Ni3_gen_output4_spg_63_63_struct_000053_spg63_relaxed.cif,-0.37816852,TbZn2Ni3_gen_output4_spg_63_63_struct_000053_spg63,6.5,1.2583057392117916
CrystalFormer-alex20,formula_Tb2SmRu2_gen_output1_spg_65_65_struct_000034_spg65_relaxed.cif,-0.00052929297,-0.0203454773341613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2SmRu2_gen_output1_spg_65_65_struct_000034_spg65_relaxed.cif,-0.2987244,Tb2SmRu2_gen_output1_spg_65_65_struct_000034_spg65,6.4,1.9595917942265426
CrystalFormer-alex20,formula_TbY2Al9_gen_output2_spg_166_166_struct_000001_spg166_relaxed.cif,0.00016114861,-3.283219420895196e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbY2Al9_gen_output2_spg_166_166_struct_000001_spg166_relaxed.cif,-0.45807597,TbY2Al9_gen_output2_spg_166_166_struct_000001_spg166,8.0,3.1622776601683795
CrystalFormer-alex20,formula_Tb4Sc2Pb_gen_output0_spg_122_122_struct_000157_spg122_relaxed.cif,0.00040635467,-1.6441919022341376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Sc2Pb_gen_output0_spg_122_122_struct_000157_spg122_relaxed.cif,-0.11749305,Tb4Sc2Pb_gen_output0_spg_122_122_struct_000157_spg122,7.428571428571429,0.49487165930539345
CrystalFormer-alex20,formula_Tb3TmP4_gen_output2_spg_221_221_struct_000021_spg221_relaxed.cif,-0.0006517023,-1.5424758218981785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3TmP4_gen_output2_spg_221_221_struct_000021_spg221_relaxed.cif,-1.6033348,Tb3TmP4_gen_output2_spg_221_221_struct_000021_spg221,6.0,0.0
CrystalFormer-alex20,formula_TcIr3_gen_output2_spg_194_194_struct_000010_spg194_relaxed.cif,-0.0013297126,-9.401191460739062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcIr3_gen_output2_spg_194_194_struct_000010_spg194_relaxed.cif,-0.15554339,TcIr3_gen_output2_spg_194_194_struct_000010_spg194,12.0,0.0
CrystalFormer-alex20,formula_Tb4VGa12_gen_output0_spg_229_229_struct_000031_spg229_relaxed.cif,-0.00087949634,9.837141190166317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4VGa12_gen_output0_spg_229_229_struct_000031_spg229_relaxed.cif,-0.53435874,Tb4VGa12_gen_output0_spg_229_229_struct_000031_spg229,7.764705882352941,5.185153146126827
CrystalFormer-alex20,formula_TbSmInAu_gen_output0_spg_99_99_struct_000035_spg99_relaxed.cif,-0.0002823919,-0.0336352049748062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmInAu_gen_output0_spg_99_99_struct_000035_spg99_relaxed.cif,-0.66819394,TbSmInAu_gen_output0_spg_99_99_struct_000035_spg99,8.0,0.0
CrystalFormer-alex20,formula_Tb2PmSmDy4_gen_output0_spg_47_47_struct_000020_spg47_relaxed.cif,-0.0010450967,-0.3496324082099237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2PmSmDy4_gen_output0_spg_47_47_struct_000020_spg47_relaxed.cif,0.019771546,Tb2PmSmDy4_gen_output0_spg_47_47_struct_000020_spg47,12.0,0.0
CrystalFormer-alex20,formula_Tb4Te3Pd_gen_output3_spg_65_65_struct_000031_spg65_relaxed.cif,-0.00054114684,6.796882041071913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Te3Pd_gen_output3_spg_65_65_struct_000031_spg65_relaxed.cif,-1.3587558,Tb4Te3Pd_gen_output3_spg_65_65_struct_000031_spg65,5.5,0.8660254037844386
CrystalFormer-alex20,formula_Tb3Pr3Tm_gen_output0_spg_176_176_struct_000124_spg176_relaxed.cif,-0.000730142,-0.3081376065056376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Pr3Tm_gen_output0_spg_176_176_struct_000124_spg176_relaxed.cif,0.020439506,Tb3Pr3Tm_gen_output0_spg_176_176_struct_000124_spg176,12.0,0.0
CrystalFormer-alex20,formula_Te2Pd_gen_output0_spg_205_205_struct_000023_spg205_relaxed.cif,0.0020337403,-1.0118149166312257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te2Pd_gen_output0_spg_205_205_struct_000023_spg205_relaxed.cif,-0.3932342,Te2Pd_gen_output0_spg_205_205_struct_000023_spg205,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_TbTm3Al2_gen_output0_spg_26_26_struct_000017_spg26_relaxed.cif,-0.00041697547,-3.515345421766726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTm3Al2_gen_output0_spg_26_26_struct_000017_spg26_relaxed.cif,-0.24253458,TbTm3Al2_gen_output0_spg_26_26_struct_000017_spg26,7.833333333333333,3.8042374035044424
CrystalFormer-alex20,formula_TbEr(Tm3Sc)2_gen_output0_spg_58_58_struct_000041_spg58_relaxed.cif,-0.0008147545,-1.0279920339990405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbEr(Tm3Sc)2_gen_output0_spg_58_58_struct_000041_spg58_relaxed.cif,0.02762635,TbEr(Tm3Sc)2_gen_output0_spg_58_58_struct_000041_spg58,6.4,1.8
CrystalFormer-alex20,formula_TbMg2Tl_gen_output0_spg_59_59_struct_000037_spg59_relaxed.cif,-0.00068679824,-3.2977506906170525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbMg2Tl_gen_output0_spg_59_59_struct_000037_spg59_relaxed.cif,-0.20373029,TbMg2Tl_gen_output0_spg_59_59_struct_000037_spg59,12.0,0.0
CrystalFormer-alex20,formula_Te2MoWS2_gen_output1_spg_156_156_struct_000027_spg156_relaxed.cif,-0.0004973486,-0.0024183513209655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te2MoWS2_gen_output1_spg_156_156_struct_000027_spg156_relaxed.cif,-0.68913555,Te2MoWS2_gen_output1_spg_156_156_struct_000027_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Tb3SmTh3_gen_output0_spg_176_176_struct_000002_spg176_relaxed.cif,-0.00038169324,-0.1141776106890764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3SmTh3_gen_output0_spg_176_176_struct_000002_spg176_relaxed.cif,0.007976338,Tb3SmTh3_gen_output0_spg_176_176_struct_000002_spg176,12.0,0.0
CrystalFormer-alex20,formula_Tb2(PmSm)3_gen_output0_spg_31_31_struct_000010_spg31_relaxed.cif,-0.0011871383,-0.2485141017554142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2(PmSm)3_gen_output0_spg_31_31_struct_000010_spg31_relaxed.cif,0.021073177,Tb2(PmSm)3_gen_output0_spg_31_31_struct_000010_spg31,12.0,0.0
CrystalFormer-alex20,formula_TbPrTmTh_gen_output0_spg_160_160_struct_000162_spg160_relaxed.cif,-0.00095538795,-0.0496612150442155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPrTmTh_gen_output0_spg_160_160_struct_000162_spg160_relaxed.cif,0.008785665,TbPrTmTh_gen_output0_spg_160_160_struct_000162_spg160,12.0,0.0
CrystalFormer-alex20,formula_Tb6CS5_gen_output11_spg_12_12_struct_000026_spg12_relaxed.cif,0.000305105,-1.311477606537845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb6CS5_gen_output11_spg_12_12_struct_000026_spg12_relaxed.cif,-1.996773,Tb6CS5_gen_output11_spg_12_12_struct_000026_spg12,5.166666666666667,1.0671873729054748
CrystalFormer-alex20,formula_Tb4Tm5Cu2_gen_output0_spg_10_10_struct_000147_spg10_relaxed.cif,-0.00021615624,-1.4523722900771128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Tm5Cu2_gen_output0_spg_10_10_struct_000147_spg10_relaxed.cif,-0.0734013,Tb4Tm5Cu2_gen_output0_spg_10_10_struct_000147_spg10,5.454545454545454,3.7504820626793216
CrystalFormer-alex20,formula_Tb2SmSc5_gen_output1_spg_107_107_struct_000004_spg107_relaxed.cif,-0.0012611896,-1.0386787038472984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2SmSc5_gen_output1_spg_107_107_struct_000004_spg107_relaxed.cif,0.0127723515,Tb2SmSc5_gen_output1_spg_107_107_struct_000004_spg107,12.0,0.0
CrystalFormer-alex20,formula_TcIrW_gen_output9_spg_2_2_struct_000027_spg2_relaxed.cif,-0.0004291758,-5.3833177986454944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcIrW_gen_output9_spg_2_2_struct_000027_spg2_relaxed.cif,-0.23843002,TcIrW_gen_output9_spg_2_2_struct_000027_spg2,12.0,0.0
CrystalFormer-alex20,formula_TbYEr2Tm_gen_output0_spg_14_14_struct_000194_spg14_relaxed.cif,-0.0013679788,-7.08447354166837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbYEr2Tm_gen_output0_spg_14_14_struct_000194_spg14_relaxed.cif,0.033175573,TbYEr2Tm_gen_output0_spg_14_14_struct_000194_spg14,7.4,3.3823069050575527
CrystalFormer-alex20,formula_Tb5Sm3Sc5_gen_output1_spg_44_44_struct_000021_spg44_relaxed.cif,-0.0011960901,-0.4200500634814722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5Sm3Sc5_gen_output1_spg_44_44_struct_000021_spg44_relaxed.cif,0.027351007,Tb5Sm3Sc5_gen_output1_spg_44_44_struct_000021_spg44,4.461538461538462,3.078845553259923
CrystalFormer-alex20,formula_TeSF_gen_output0_spg_33_33_struct_000059_spg33_relaxed.cif,0.9998026,-2.042781846168343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TeSF_gen_output0_spg_33_33_struct_000059_spg33_relaxed.cif,-1.1730965,TeSF_gen_output0_spg_33_33_struct_000059_spg33,2.0,0.0
CrystalFormer-alex20,formula_TbCeTh2Cd_gen_output0_spg_156_156_struct_000089_spg156_relaxed.cif,-0.00015733391,-1.274398349430723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbCeTh2Cd_gen_output0_spg_156_156_struct_000089_spg156_relaxed.cif,-0.03409438,TbCeTh2Cd_gen_output0_spg_156_156_struct_000089_spg156,10.8,1.4696938456699067
CrystalFormer-alex20,formula_Tb5SbRh2_gen_output1_spg_140_140_struct_000018_spg140_relaxed.cif,0.00017792732,-5.2113392680787416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5SbRh2_gen_output1_spg_140_140_struct_000018_spg140_relaxed.cif,-0.804549,Tb5SbRh2_gen_output1_spg_140_140_struct_000018_spg140,5.5,3.0
CrystalFormer-alex20,formula_Tb2HoSc_gen_output33_spg_225_225_struct_000093_spg225_relaxed.cif,-0.0008528158,-1.0326796625628505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2HoSc_gen_output33_spg_225_225_struct_000093_spg225_relaxed.cif,0.04191841,Tb2HoSc_gen_output33_spg_225_225_struct_000093_spg225,8.0,0.0
CrystalFormer-alex20,formula_Tb2NdYTl2_gen_output0_spg_26_26_struct_000007_spg26_relaxed.cif,-0.00023337454,1.2196992753211162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2NdYTl2_gen_output0_spg_26_26_struct_000007_spg26_relaxed.cif,-0.30794013,Tb2NdYTl2_gen_output0_spg_26_26_struct_000007_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_TbPrAuS_gen_output4_spg_160_160_struct_000059_spg160_relaxed.cif,-0.0012549162,-0.1097269457929644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPrAuS_gen_output4_spg_160_160_struct_000059_spg160_relaxed.cif,-1.5942712,TbPrAuS_gen_output4_spg_160_160_struct_000059_spg160,6.0,0.0
CrystalFormer-alex20,formula_TbEuCuRh_gen_output7_spg_216_216_struct_000050_spg216_relaxed.cif,-0.00240184,1.0114385476062113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbEuCuRh_gen_output7_spg_216_216_struct_000050_spg216_relaxed.cif,-0.418034,TbEuCuRh_gen_output7_spg_216_216_struct_000050_spg216,8.0,0.0
CrystalFormer-alex20,formula_TbTmCu_gen_output0_spg_107_107_struct_000002_spg107_relaxed.cif,-0.00076203793,-5.2840185482772746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTmCu_gen_output0_spg_107_107_struct_000002_spg107_relaxed.cif,-0.15238623,TbTmCu_gen_output0_spg_107_107_struct_000002_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_TcBMo_gen_output0_spg_174_174_struct_000026_spg174_relaxed.cif,-0.00014930218,-10.11725080478973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcBMo_gen_output0_spg_174_174_struct_000026_spg174_relaxed.cif,0.26098087,TcBMo_gen_output0_spg_174_174_struct_000026_spg174,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_TaZnFe_gen_output0_spg_189_189_struct_000076_spg189_relaxed.cif,-0.00021203235,-1.849089354686876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaZnFe_gen_output0_spg_189_189_struct_000076_spg189_relaxed.cif,-0.1406396,TaZnFe_gen_output0_spg_189_189_struct_000076_spg189,8.0,2.943920288775949
CrystalFormer-alex20,formula_TbAl4Rh_gen_output0_spg_51_51_struct_000020_spg51_relaxed.cif,-0.00048033148,-1.562253691558155e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbAl4Rh_gen_output0_spg_51_51_struct_000020_spg51_relaxed.cif,-0.7311628,TbAl4Rh_gen_output0_spg_51_51_struct_000020_spg51,5.166666666666667,2.6718699236468995
CrystalFormer-alex20,formula_TbEuAu_gen_output0_spg_107_107_struct_000116_spg107_relaxed.cif,7.659197e-06,4.436090271492466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbEuAu_gen_output0_spg_107_107_struct_000116_spg107_relaxed.cif,-0.6412324,TbEuAu_gen_output0_spg_107_107_struct_000116_spg107,4.333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_TbSmC_gen_output1_spg_156_156_struct_000035_spg156_relaxed.cif,-0.0006657578,-1.3825956136347612e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmC_gen_output1_spg_156_156_struct_000035_spg156_relaxed.cif,-0.23536383,TbSmC_gen_output1_spg_156_156_struct_000035_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Tb8PmSc3_gen_output0_spg_44_44_struct_000016_spg44_relaxed.cif,-0.0011740625,-0.0761765786107402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb8PmSc3_gen_output0_spg_44_44_struct_000016_spg44_relaxed.cif,0.0062474757,Tb8PmSc3_gen_output0_spg_44_44_struct_000016_spg44,12.0,0.0
CrystalFormer-alex20,formula_Tb2Pm4Sm3_gen_output0_spg_64_64_struct_000083_spg64_relaxed.cif,-0.0009298548,6.13490532489172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Pm4Sm3_gen_output0_spg_64_64_struct_000083_spg64_relaxed.cif,0.12541446,Tb2Pm4Sm3_gen_output0_spg_64_64_struct_000083_spg64,5.555555555555555,0.8314794192830981
CrystalFormer-alex20,formula_Tc2S5_gen_output0_spg_66_66_struct_000011_spg66_relaxed.cif,0.0007766932,-1.207862014757028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tc2S5_gen_output0_spg_66_66_struct_000011_spg66_relaxed.cif,-0.8049278,Tc2S5_gen_output0_spg_66_66_struct_000011_spg66,3.4285714285714284,1.7612611437054222
CrystalFormer-alex20,formula_Tb3Cu3Bi4_gen_output0_spg_220_220_struct_000049_spg220_relaxed.cif,0.9985063,-1.0908315466468397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Cu3Bi4_gen_output0_spg_220_220_struct_000049_spg220_relaxed.cif,-0.547016,Tb3Cu3Bi4_gen_output0_spg_220_220_struct_000049_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Th(CdHg)3_gen_output0_spg_176_176_struct_000062_spg176_relaxed.cif,-0.0005973354,-0.8943638546920739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Th(CdHg)3_gen_output0_spg_176_176_struct_000062_spg176_relaxed.cif,-0.14621831,Th(CdHg)3_gen_output0_spg_176_176_struct_000062_spg176,9.0,1.3093073414159542
CrystalFormer-alex20,formula_TbDyZnIn_gen_output0_spg_99_99_struct_000007_spg99_relaxed.cif,-0.0014738105,-6.444303804417099e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbDyZnIn_gen_output0_spg_99_99_struct_000007_spg99_relaxed.cif,-0.4021271,TbDyZnIn_gen_output0_spg_99_99_struct_000007_spg99,8.0,0.0
CrystalFormer-alex20,formula_Tb2Sm_gen_output1_spg_227_227_struct_000094_spg227_relaxed.cif,-0.0004965365,-1.9263204695432048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Sm_gen_output1_spg_227_227_struct_000094_spg227_relaxed.cif,0.3509362,Tb2Sm_gen_output1_spg_227_227_struct_000094_spg227,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_TbNp(InTe2)2_gen_output1_spg_10_10_struct_000084_spg10_relaxed.cif,1.0000037,-0.2370604961346563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbNp(InTe2)2_gen_output1_spg_10_10_struct_000084_spg10_relaxed.cif,-0.98470616,TbNp(InTe2)2_gen_output1_spg_10_10_struct_000084_spg10,4.75,1.299038105676658
CrystalFormer-alex20,formula_TbPm14Sm_gen_output0_spg_38_38_struct_000001_spg38_relaxed.cif,-0.0009430386,-0.2803617425665914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPm14Sm_gen_output0_spg_38_38_struct_000001_spg38_relaxed.cif,0.030688807,TbPm14Sm_gen_output0_spg_38_38_struct_000001_spg38,12.0,0.0
CrystalFormer-alex20,formula_TbNiGe_gen_output0_spg_198_198_struct_000021_spg198_relaxed.cif,-0.0009697303,-0.4987690609594969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbNiGe_gen_output0_spg_198_198_struct_000021_spg198_relaxed.cif,-0.7542386,TbNiGe_gen_output0_spg_198_198_struct_000021_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Tb2TmCd6_gen_output1_spg_191_191_struct_000033_spg191_relaxed.cif,-0.0019589625,-1.2912260443708846e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2TmCd6_gen_output1_spg_191_191_struct_000033_spg191_relaxed.cif,-0.31695607,Tb2TmCd6_gen_output1_spg_191_191_struct_000033_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Tb8Hg_gen_output5_spg_189_189_struct_000040_spg189_relaxed.cif,-0.001075659,-8.19734581811193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb8Hg_gen_output5_spg_189_189_struct_000040_spg189_relaxed.cif,-0.070155226,Tb8Hg_gen_output5_spg_189_189_struct_000040_spg189,10.0,2.943920288775949
CrystalFormer-alex20,formula_TbSm3In4_gen_output0_spg_51_51_struct_000011_spg51_relaxed.cif,-6.9737434e-05,-9.759029395457989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm3In4_gen_output0_spg_51_51_struct_000011_spg51_relaxed.cif,-0.45905286,TbSm3In4_gen_output0_spg_51_51_struct_000011_spg51,8.0,0.0
CrystalFormer-alex20,formula_Tb2PmSm_gen_output0_spg_8_8_struct_000022_spg8_relaxed.cif,-0.00095930696,-0.1994528127080872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2PmSm_gen_output0_spg_8_8_struct_000022_spg8_relaxed.cif,0.022204429,Tb2PmSm_gen_output0_spg_8_8_struct_000022_spg8,12.0,0.0
CrystalFormer-alex20,formula_Tb6PmSc_gen_output2_spg_187_187_struct_000040_spg187_relaxed.cif,-0.0011292882,-0.8105649584971969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb6PmSc_gen_output2_spg_187_187_struct_000040_spg187_relaxed.cif,0.01822573,Tb6PmSc_gen_output2_spg_187_187_struct_000040_spg187,12.0,0.0
CrystalFormer-alex20,formula_Te2MoW3(Se2S)2_gen_output2_spg_156_156_struct_000032_spg156_relaxed.cif,-0.0015311576,-7.577924046046705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te2MoW3(Se2S)2_gen_output2_spg_156_156_struct_000032_spg156_relaxed.cif,-0.60490483,Te2MoW3(Se2S)2_gen_output2_spg_156_156_struct_000032_spg156,3.75,1.299038105676658
CrystalFormer-alex20,formula_Tb3Sm8Dy_gen_output1_spg_160_160_struct_000034_spg160_relaxed.cif,-0.000582248,-1.0493777289774062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Sm8Dy_gen_output1_spg_160_160_struct_000034_spg160_relaxed.cif,0.13394576,Tb3Sm8Dy_gen_output1_spg_160_160_struct_000034_spg160,7.0,1.4142135623730951
CrystalFormer-alex20,formula_TcPb2O7_gen_output0_spg_9_9_struct_000089_spg9_relaxed.cif,0.99529517,-0.2067837991736604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcPb2O7_gen_output0_spg_9_9_struct_000089_spg9_relaxed.cif,-1.1455605,TcPb2O7_gen_output0_spg_9_9_struct_000089_spg9,1.8,1.32664991614216
CrystalFormer-alex20,formula_TaFe3B_gen_output2_spg_127_127_struct_000004_spg127_relaxed.cif,-0.001292672,-1.368110663351866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaFe3B_gen_output2_spg_127_127_struct_000004_spg127_relaxed.cif,-0.37578094,TaFe3B_gen_output2_spg_127_127_struct_000004_spg127,5.0,2.8284271247461903
CrystalFormer-alex20,formula_TbSeNO_gen_output0_spg_40_40_struct_000033_spg40_relaxed.cif,0.9996308,-6.482953734175111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSeNO_gen_output0_spg_40_40_struct_000033_spg40_relaxed.cif,-1.7452163,TbSeNO_gen_output0_spg_40_40_struct_000033_spg40,2.25,0.4330127018922193
CrystalFormer-alex20,formula_Ta6ReMo_gen_output0_spg_200_200_struct_000013_spg200_relaxed.cif,0.0006312616,-7.51005627564882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Ta6ReMo_gen_output0_spg_200_200_struct_000013_spg200_relaxed.cif,-0.17874174,Ta6ReMo_gen_output0_spg_200_200_struct_000013_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_TbYGeO_gen_output1_spg_129_129_struct_000072_spg129_relaxed.cif,-0.0012198649,-1.1110342716497823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbYGeO_gen_output1_spg_129_129_struct_000072_spg129_relaxed.cif,-1.9427532,TbYGeO_gen_output1_spg_129_129_struct_000072_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_Tb3Sm7Dy2_gen_output0_spg_10_10_struct_000000_spg10_relaxed.cif,-0.0004260689,-0.0299873687705602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Sm7Dy2_gen_output0_spg_10_10_struct_000000_spg10_relaxed.cif,0.11829817,Tb3Sm7Dy2_gen_output0_spg_10_10_struct_000000_spg10,7.333333333333333,3.2231799343022858
CrystalFormer-alex20,formula_TbVSi_gen_output5_spg_129_129_struct_000032_spg129_relaxed.cif,0.00055518,-4.422322504059396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbVSi_gen_output5_spg_129_129_struct_000032_spg129_relaxed.cif,-0.5781675,TbVSi_gen_output5_spg_129_129_struct_000032_spg129,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Tb6B3O4_gen_output0_spg_215_215_struct_000050_spg215_relaxed.cif,0.0035931468,-2.580886694032603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb6B3O4_gen_output0_spg_215_215_struct_000050_spg215_relaxed.cif,-2.7840395,Tb6B3O4_gen_output0_spg_215_215_struct_000050_spg215,2.3076923076923075,0.46153846153846156
CrystalFormer-alex20,formula_TaW3_gen_output0_spg_223_223_struct_000040_spg223_relaxed.cif,0.0012531504,-7.407671663533081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaW3_gen_output0_spg_223_223_struct_000040_spg223_relaxed.cif,-0.073759675,TaW3_gen_output0_spg_223_223_struct_000040_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_TaFeRh_gen_output0_spg_107_107_struct_000262_spg107_relaxed.cif,-0.00118763,-1.5267011172938687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaFeRh_gen_output0_spg_107_107_struct_000262_spg107_relaxed.cif,-0.3610111,TaFeRh_gen_output0_spg_107_107_struct_000262_spg107,9.0,0.816496580927726
CrystalFormer-alex20,formula_TbDy4Tm3_gen_output1_spg_31_31_struct_000014_spg31_relaxed.cif,-0.0010604337,-0.3449794487493192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbDy4Tm3_gen_output1_spg_31_31_struct_000014_spg31_relaxed.cif,0.016247258,TbDy4Tm3_gen_output1_spg_31_31_struct_000014_spg31,12.0,0.0
CrystalFormer-alex20,formula_TbTm2Tl_gen_output2_spg_15_15_struct_000042_spg15_relaxed.cif,-0.0006915629,-0.1961235371609809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTm2Tl_gen_output2_spg_15_15_struct_000042_spg15_relaxed.cif,-0.18206263,TbTm2Tl_gen_output2_spg_15_15_struct_000042_spg15,7.0,2.0
CrystalFormer-alex20,formula_Ta6FeRh5_gen_output0_spg_71_71_struct_000014_spg71_relaxed.cif,-0.0008786693,2.8295135405167202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Ta6FeRh5_gen_output0_spg_71_71_struct_000014_spg71_relaxed.cif,-0.47708717,Ta6FeRh5_gen_output0_spg_71_71_struct_000014_spg71,12.0,0.0
CrystalFormer-alex20,formula_Ta6VCo_gen_output0_spg_200_200_struct_000077_spg200_relaxed.cif,0.0005708635,-9.909465973103829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Ta6VCo_gen_output0_spg_200_200_struct_000077_spg200_relaxed.cif,-0.10462555,Ta6VCo_gen_output0_spg_200_200_struct_000077_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Tb2HoZn4_gen_output3_spg_63_63_struct_000084_spg63_relaxed.cif,-0.0015229359,-1.3001682883350074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2HoZn4_gen_output3_spg_63_63_struct_000084_spg63_relaxed.cif,-0.36254886,Tb2HoZn4_gen_output3_spg_63_63_struct_000084_spg63,4.857142857142857,1.456862718169367
CrystalFormer-alex20,formula_Tb2SmThSc4_gen_output0_spg_123_123_struct_000147_spg123_relaxed.cif,-0.0005957484,-0.8576373921792476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2SmThSc4_gen_output0_spg_123_123_struct_000147_spg123_relaxed.cif,0.011735573,Tb2SmThSc4_gen_output0_spg_123_123_struct_000147_spg123,12.0,0.0
CrystalFormer-alex20,formula_Te2Ru_gen_output0_spg_58_58_struct_000040_spg58_relaxed.cif,0.8906989,-1.1248768966157641e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te2Ru_gen_output0_spg_58_58_struct_000040_spg58_relaxed.cif,-0.4056499,Te2Ru_gen_output0_spg_58_58_struct_000040_spg58,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Tb3PmAlCu_gen_output0_spg_11_11_struct_000161_spg11_relaxed.cif,-0.000116530806,-0.6726495922896426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3PmAlCu_gen_output0_spg_11_11_struct_000161_spg11_relaxed.cif,-0.18279639,Tb3PmAlCu_gen_output0_spg_11_11_struct_000161_spg11,4.0,2.70801280154532
CrystalFormer-alex20,formula_Tb2V_gen_output0_spg_205_205_struct_000038_spg205_relaxed.cif,-0.0016448312,-1.6790337819962442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2V_gen_output0_spg_205_205_struct_000038_spg205_relaxed.cif,0.58009505,Tb2V_gen_output0_spg_205_205_struct_000038_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Tb4Sm_gen_output16_spg_139_139_struct_000026_spg139_relaxed.cif,-0.0005145408,-0.7661306566101753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Sm_gen_output16_spg_139_139_struct_000026_spg139_relaxed.cif,0.022620037,Tb4Sm_gen_output16_spg_139_139_struct_000026_spg139,12.0,0.0
CrystalFormer-alex20,formula_Tb2Sc4Al_gen_output0_spg_9_9_struct_000048_spg9_relaxed.cif,-0.0007661432,-0.9192277831899224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Sc4Al_gen_output0_spg_9_9_struct_000048_spg9_relaxed.cif,-0.07998656,Tb2Sc4Al_gen_output0_spg_9_9_struct_000048_spg9,8.571428571428571,0.49487165930539345
CrystalFormer-alex20,formula_TbSm(DyEr)4_gen_output1_spg_25_25_struct_000079_spg25_relaxed.cif,-0.00076523423,-1.575193475501789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm(DyEr)4_gen_output1_spg_25_25_struct_000079_spg25_relaxed.cif,0.13564977,TbSm(DyEr)4_gen_output1_spg_25_25_struct_000079_spg25,6.6,2.2
CrystalFormer-alex20,formula_Tb3PrHo4_gen_output0_spg_31_31_struct_000002_spg31_relaxed.cif,-0.0007986389,-0.3807266279994532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3PrHo4_gen_output0_spg_31_31_struct_000002_spg31_relaxed.cif,0.02249305,Tb3PrHo4_gen_output0_spg_31_31_struct_000002_spg31,12.0,0.0
CrystalFormer-alex20,formula_Tb4Pr3Th2_gen_output0_spg_156_156_struct_000022_spg156_relaxed.cif,-0.0008122921,-1.887298589539668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Pr3Th2_gen_output0_spg_156_156_struct_000022_spg156_relaxed.cif,0.025769532,Tb4Pr3Th2_gen_output0_spg_156_156_struct_000022_spg156,9.555555555555555,4.57313680605704
CrystalFormer-alex20,formula_TbSm(NiAs)2_gen_output1_spg_164_164_struct_000020_spg164_relaxed.cif,-0.0012576729,-6.635635251744547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm(NiAs)2_gen_output1_spg_164_164_struct_000020_spg164_relaxed.cif,-1.0544231,TbSm(NiAs)2_gen_output1_spg_164_164_struct_000020_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_TbSmIn2_gen_output18_spg_225_225_struct_000023_spg225_relaxed.cif,-0.00030740723,1.1154568641490589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmIn2_gen_output18_spg_225_225_struct_000023_spg225_relaxed.cif,-0.46200296,TbSmIn2_gen_output18_spg_225_225_struct_000023_spg225,8.0,0.0
CrystalFormer-alex20,formula_TaTiAl_gen_output0_spg_46_46_struct_000015_spg46_relaxed.cif,-0.00013605878,-1.2899682725882686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaTiAl_gen_output0_spg_46_46_struct_000015_spg46_relaxed.cif,-0.27716914,TaTiAl_gen_output0_spg_46_46_struct_000015_spg46,6.0,1.4142135623730951
CrystalFormer-alex20,formula_Th(CdCl3)2_gen_output0_spg_136_136_struct_000146_spg136_relaxed.cif,0.99950457,-1.0030238064074093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Th(CdCl3)2_gen_output0_spg_136_136_struct_000146_spg136_relaxed.cif,-1.998494,Th(CdCl3)2_gen_output0_spg_136_136_struct_000146_spg136,2.4444444444444446,1.4229164972072998
CrystalFormer-alex20,formula_Tb4Ho5Sc4_gen_output0_spg_87_87_struct_000027_spg87_relaxed.cif,-0.0011748374,-0.9346863537666458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Ho5Sc4_gen_output0_spg_87_87_struct_000027_spg87_relaxed.cif,0.0043677986,Tb4Ho5Sc4_gen_output0_spg_87_87_struct_000027_spg87,12.0,0.0
CrystalFormer-alex20,formula_TbPrP_gen_output2_spg_129_129_struct_000069_spg129_relaxed.cif,-0.0018237531,-6.778901331656331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPrP_gen_output2_spg_129_129_struct_000069_spg129_relaxed.cif,-0.9893347,TbPrP_gen_output2_spg_129_129_struct_000069_spg129,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_TbHfAlIr2_gen_output0_spg_119_119_struct_000218_spg119_relaxed.cif,-0.0008328371,-0.1439707606282527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbHfAlIr2_gen_output0_spg_119_119_struct_000218_spg119_relaxed.cif,-0.9585351,TbHfAlIr2_gen_output0_spg_119_119_struct_000218_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_TbSmTc4_gen_output4_spg_216_216_struct_000013_spg216_relaxed.cif,-0.0002264306,-2.63012798344358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmTc4_gen_output4_spg_216_216_struct_000013_spg216_relaxed.cif,-0.12356357,TbSmTc4_gen_output4_spg_216_216_struct_000013_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Tb(Mg2Ga)2_gen_output0_spg_136_136_struct_000144_spg136_relaxed.cif,-0.00037334114,-1.2227102034004637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(Mg2Ga)2_gen_output0_spg_136_136_struct_000144_spg136_relaxed.cif,-0.31295347,Tb(Mg2Ga)2_gen_output0_spg_136_136_struct_000144_spg136,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Tb5Se2S5_gen_output0_spg_44_44_struct_000079_spg44_relaxed.cif,1.0007683,-0.3826677722013812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5Se2S5_gen_output0_spg_44_44_struct_000079_spg44_relaxed.cif,-2.35665,Tb5Se2S5_gen_output0_spg_44_44_struct_000079_spg44,3.8333333333333335,0.6871842709362768
CrystalFormer-alex20,formula_TbPm2Sm4Y_gen_output1_spg_31_31_struct_000006_spg31_relaxed.cif,-0.0012112148,-0.3283708504157512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPm2Sm4Y_gen_output1_spg_31_31_struct_000006_spg31_relaxed.cif,0.018194497,TbPm2Sm4Y_gen_output1_spg_31_31_struct_000006_spg31,12.0,0.0
CrystalFormer-alex20,formula_TbSmIn4_gen_output0_spg_3_3_struct_000027_spg3_relaxed.cif,0.00038629025,-0.9778679243792456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmIn4_gen_output0_spg_3_3_struct_000027_spg3_relaxed.cif,-0.38396877,TbSmIn4_gen_output0_spg_3_3_struct_000027_spg3,8.0,1.8257418583505538
CrystalFormer-alex20,formula_TePdPbSe3_gen_output1_spg_7_7_struct_000031_spg7_relaxed.cif,0.0012269244,-0.43779006616578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TePdPbSe3_gen_output1_spg_7_7_struct_000031_spg7_relaxed.cif,-0.53273,TePdPbSe3_gen_output1_spg_7_7_struct_000031_spg7,3.1666666666666665,1.0671873729054748
CrystalFormer-alex20,formula_Tb12TmNi6_gen_output1_spg_204_204_struct_000001_spg204_relaxed.cif,-0.0012014993,-7.354162969752471e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb12TmNi6_gen_output1_spg_204_204_struct_000001_spg204_relaxed.cif,-0.29080963,Tb12TmNi6_gen_output1_spg_204_204_struct_000001_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_TbTlNi_gen_output0_spg_51_51_struct_000003_spg51_relaxed.cif,-0.00225541,-1.1119817900515573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTlNi_gen_output0_spg_51_51_struct_000003_spg51_relaxed.cif,-0.3937325,TbTlNi_gen_output0_spg_51_51_struct_000003_spg51,3.6666666666666665,1.885618083164127
CrystalFormer-alex20,formula_Tb2NpRh2_gen_output0_spg_128_128_struct_000007_spg128_relaxed.cif,-0.0008559115,-1.1863838561651157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2NpRh2_gen_output0_spg_128_128_struct_000007_spg128_relaxed.cif,-0.5626737,Tb2NpRh2_gen_output0_spg_128_128_struct_000007_spg128,6.0,1.0954451150103321
CrystalFormer-alex20,formula_TbGe3W_gen_output6_spg_194_194_struct_000028_spg194_relaxed.cif,-0.00010788813,-1.1048607195584013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbGe3W_gen_output6_spg_194_194_struct_000028_spg194_relaxed.cif,-0.39838076,TbGe3W_gen_output6_spg_194_194_struct_000028_spg194,6.0,3.0983866769659336
CrystalFormer-alex20,formula_TbSmIn_gen_output3_spg_194_194_struct_000036_spg194_relaxed.cif,-0.00019559264,-8.750175219005975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmIn_gen_output3_spg_194_194_struct_000036_spg194_relaxed.cif,-0.3517914,TbSmIn_gen_output3_spg_194_194_struct_000036_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_Tb3ThCd5_gen_output0_spg_193_193_struct_000164_spg193_relaxed.cif,-0.0010670386,-0.5378614319001949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3ThCd5_gen_output0_spg_193_193_struct_000164_spg193_relaxed.cif,-0.28131863,Tb3ThCd5_gen_output0_spg_193_193_struct_000164_spg193,6.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_TbPr2DyTm2_gen_output0_spg_26_26_struct_000044_spg26_relaxed.cif,-0.000623934,-0.4980912772310378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPr2DyTm2_gen_output0_spg_26_26_struct_000044_spg26_relaxed.cif,0.03274378,TbPr2DyTm2_gen_output0_spg_26_26_struct_000044_spg26,8.166666666666666,4.13991411612474
CrystalFormer-alex20,formula_TbPr2YTm2_gen_output0_spg_58_58_struct_000004_spg58_relaxed.cif,-0.00093597174,-0.5710859625955143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPr2YTm2_gen_output0_spg_58_58_struct_000004_spg58_relaxed.cif,0.023919806,TbPr2YTm2_gen_output0_spg_58_58_struct_000004_spg58,8.666666666666666,3.1446603773522015
CrystalFormer-alex20,formula_Tb2ScGa_gen_output3_spg_123_123_struct_000077_spg123_relaxed.cif,-0.0014478117,5.75427209297884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2ScGa_gen_output3_spg_123_123_struct_000077_spg123_relaxed.cif,-0.28758258,Tb2ScGa_gen_output3_spg_123_123_struct_000077_spg123,9.0,1.7320508075688772
CrystalFormer-alex20,formula_Tb3Ni3Te4_gen_output0_spg_220_220_struct_000039_spg220_relaxed.cif,-0.00011849031,-2.0418897015623586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Ni3Te4_gen_output0_spg_220_220_struct_000039_spg220_relaxed.cif,-1.0978148,Tb3Ni3Te4_gen_output0_spg_220_220_struct_000039_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_TbNpMn2O8_gen_output0_spg_82_82_struct_000040_spg82_relaxed.cif,1.0001829,-2.605601221246397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbNpMn2O8_gen_output0_spg_82_82_struct_000040_spg82_relaxed.cif,-2.757097,TbNpMn2O8_gen_output0_spg_82_82_struct_000040_spg82,2.6666666666666665,1.9720265943665387
CrystalFormer-alex20,formula_TbDy3Al2_gen_output0_spg_26_26_struct_000020_spg26_relaxed.cif,-0.0009011924,-5.97556589128013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbDy3Al2_gen_output0_spg_26_26_struct_000020_spg26_relaxed.cif,-0.24665755,TbDy3Al2_gen_output0_spg_26_26_struct_000020_spg26,8.0,3.7416573867739413
CrystalFormer-alex20,formula_Tb7Pm2Sm_gen_output0_spg_59_59_struct_000059_spg59_relaxed.cif,-0.0014951751,-1.463182220122448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb7Pm2Sm_gen_output0_spg_59_59_struct_000059_spg59_relaxed.cif,0.0740526,Tb7Pm2Sm_gen_output0_spg_59_59_struct_000059_spg59,6.4,4.476605857119878
CrystalFormer-alex20,formula_TaCo3S4_gen_output0_spg_215_215_struct_000009_spg215_relaxed.cif,0.00095547736,-1.367437585592265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaCo3S4_gen_output0_spg_215_215_struct_000009_spg215_relaxed.cif,-0.9281411,TaCo3S4_gen_output0_spg_215_215_struct_000009_spg215,4.0,0.0
CrystalFormer-alex20,formula_Tb5HgRu2_gen_output0_spg_140_140_struct_000107_spg140_relaxed.cif,-0.0003283769,-1.379039717305184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5HgRu2_gen_output0_spg_140_140_struct_000107_spg140_relaxed.cif,-0.374565,Tb5HgRu2_gen_output0_spg_140_140_struct_000107_spg140,5.5,3.0
CrystalFormer-alex20,formula_TbTh2UP4_gen_output0_spg_119_119_struct_000213_spg119_relaxed.cif,-0.00074133277,-6.489137400699214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTh2UP4_gen_output0_spg_119_119_struct_000213_spg119_relaxed.cif,-1.474437,TbTh2UP4_gen_output0_spg_119_119_struct_000213_spg119,6.0,0.0
CrystalFormer-alex20,formula_TbSiNi_gen_output0_spg_109_109_struct_000155_spg109_relaxed.cif,-0.00067165494,-1.5370371529882418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSiNi_gen_output0_spg_109_109_struct_000155_spg109_relaxed.cif,-0.8471261,TbSiNi_gen_output0_spg_109_109_struct_000155_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_TaBeOF7_gen_output0_spg_4_4_struct_000094_spg4_relaxed.cif,0.9986423,-0.2990690397256629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaBeOF7_gen_output0_spg_4_4_struct_000094_spg4_relaxed.cif,-3.3420036,TaBeOF7_gen_output0_spg_4_4_struct_000094_spg4,1.6,1.2
CrystalFormer-alex20,formula_TaMnFe_gen_output4_spg_74_74_struct_000010_spg74_relaxed.cif,-0.00029006973,-1.608570147511538e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaMnFe_gen_output4_spg_74_74_struct_000010_spg74_relaxed.cif,-0.22043544,TaMnFe_gen_output4_spg_74_74_struct_000010_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Tb(TmSc3)2_gen_output0_spg_156_156_struct_000180_spg156_relaxed.cif,-0.0012105592,-1.728514521033327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(TmSc3)2_gen_output0_spg_156_156_struct_000180_spg156_relaxed.cif,0.019512042,Tb(TmSc3)2_gen_output0_spg_156_156_struct_000180_spg156,9.555555555555555,4.57313680605704
CrystalFormer-alex20,formula_Tc3PbO3_gen_output3_spg_189_189_struct_000099_spg189_relaxed.cif,0.9846189,-1.5789985482010809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tc3PbO3_gen_output3_spg_189_189_struct_000099_spg189_relaxed.cif,-1.6367556,Tc3PbO3_gen_output3_spg_189_189_struct_000099_spg189,2.142857142857143,1.64130361329658
CrystalFormer-alex20,formula_TbHoSc_gen_output8_spg_63_63_struct_000064_spg63_relaxed.cif,-0.0015171319,-1.0999376754875632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbHoSc_gen_output8_spg_63_63_struct_000064_spg63_relaxed.cif,0.005177185,TbHoSc_gen_output8_spg_63_63_struct_000064_spg63,12.0,0.0
CrystalFormer-alex20,formula_TbBIrN_gen_output0_spg_186_186_struct_000198_spg186_relaxed.cif,0.00012575835,-8.86907788141322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbBIrN_gen_output0_spg_186_186_struct_000198_spg186_relaxed.cif,-0.6452164,TbBIrN_gen_output0_spg_186_186_struct_000198_spg186,3.0,1.0
CrystalFormer-alex20,formula_Tb3HoSc3_gen_output0_spg_176_176_struct_000125_spg176_relaxed.cif,-0.0014022216,-1.6111213660430164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3HoSc3_gen_output0_spg_176_176_struct_000125_spg176_relaxed.cif,0.02870959,Tb3HoSc3_gen_output0_spg_176_176_struct_000125_spg176,8.142857142857142,2.099562636671296
CrystalFormer-alex20,formula_Tb(ThBi2)2_gen_output0_spg_122_122_struct_000106_spg122_relaxed.cif,-0.0014244951,-1.1201667750766917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(ThBi2)2_gen_output0_spg_122_122_struct_000106_spg122_relaxed.cif,-0.70020175,Tb(ThBi2)2_gen_output0_spg_122_122_struct_000106_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_TbSc2Al_gen_output1_spg_6_6_struct_000018_spg6_relaxed.cif,-0.00076995045,-1.1379808211167608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSc2Al_gen_output1_spg_6_6_struct_000018_spg6_relaxed.cif,-0.20046568,TbSc2Al_gen_output1_spg_6_6_struct_000018_spg6,9.0,1.7320508075688772
CrystalFormer-alex20,formula_TbTlPbCl6_gen_output0_spg_163_163_struct_000001_spg163_relaxed.cif,1.0015562,-1.2813537629117556e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTlPbCl6_gen_output0_spg_163_163_struct_000001_spg163_relaxed.cif,-2.0314128,TbTlPbCl6_gen_output0_spg_163_163_struct_000001_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Tb3Al3PtPb2_gen_output3_spg_189_189_struct_000012_spg189_relaxed.cif,-0.00020959601,-1.0147342802178729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Al3PtPb2_gen_output3_spg_189_189_struct_000012_spg189_relaxed.cif,-0.72259295,Tb3Al3PtPb2_gen_output3_spg_189_189_struct_000012_spg189,6.0,2.160246899469287
CrystalFormer-alex20,formula_TbPmSc_gen_output0_spg_156_156_struct_000149_spg156_relaxed.cif,-0.00097449124,-0.2617117852188794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPmSc_gen_output0_spg_156_156_struct_000149_spg156_relaxed.cif,0.0152962655,TbPmSc_gen_output0_spg_156_156_struct_000149_spg156,11.0,1.4142135623730951
CrystalFormer-alex20,formula_Tb2DyThSc4_gen_output6_spg_123_123_struct_000045_spg123_relaxed.cif,-0.0006901771,-0.8319868080314051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2DyThSc4_gen_output6_spg_123_123_struct_000045_spg123_relaxed.cif,0.017317235,Tb2DyThSc4_gen_output6_spg_123_123_struct_000045_spg123,12.0,0.0
CrystalFormer-alex20,formula_TaSe2_gen_output0_spg_205_205_struct_000022_spg205_relaxed.cif,0.0016780049,-7.977199632651744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaSe2_gen_output0_spg_205_205_struct_000022_spg205_relaxed.cif,-0.69841444,TaSe2_gen_output0_spg_205_205_struct_000022_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Tb2NdHoTl2_gen_output0_spg_26_26_struct_000002_spg26_relaxed.cif,-0.00026062876,2.9217987906836808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2NdHoTl2_gen_output0_spg_26_26_struct_000002_spg26_relaxed.cif,-0.2903921,Tb2NdHoTl2_gen_output0_spg_26_26_struct_000002_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_Tb2MgSn3Pt4_gen_output0_spg_115_115_struct_000066_spg115_relaxed.cif,-0.00032947585,-3.6939495349028456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2MgSn3Pt4_gen_output0_spg_115_115_struct_000066_spg115_relaxed.cif,-0.85688794,Tb2MgSn3Pt4_gen_output0_spg_115_115_struct_000066_spg115,6.0,1.6733200530681511
CrystalFormer-alex20,formula_TeSe2O_gen_output0_spg_29_29_struct_000013_spg29_relaxed.cif,1.0014526,-3.577386578965477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TeSe2O_gen_output0_spg_29_29_struct_000013_spg29_relaxed.cif,-0.6755377,TeSe2O_gen_output0_spg_29_29_struct_000013_spg29,1.5,0.5
CrystalFormer-alex20,formula_Te_gen_output0_spg_180_180_struct_000009_spg180_relaxed.cif,0.0011058226,-1.1749980766810095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te_gen_output0_spg_180_180_struct_000009_spg180_relaxed.cif,-0.20692474,Te_gen_output0_spg_180_180_struct_000009_spg180,1.0,0.0
CrystalFormer-alex20,formula_Tb2GdTm9_gen_output0_spg_5_5_struct_000085_spg5_relaxed.cif,-0.0009946711,-1.601523824823157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2GdTm9_gen_output0_spg_5_5_struct_000085_spg5_relaxed.cif,0.019873366,Tb2GdTm9_gen_output0_spg_5_5_struct_000085_spg5,11.666666666666666,0.8498365855987975
CrystalFormer-alex20,formula_TaFeGe_gen_output14_spg_62_62_struct_000056_spg62_relaxed.cif,0.0006147623,-1.6721874828348866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaFeGe_gen_output14_spg_62_62_struct_000056_spg62_relaxed.cif,-0.33709022,TaFeGe_gen_output14_spg_62_62_struct_000056_spg62,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_TbY2Pd3_gen_output0_spg_123_123_struct_000054_spg123_relaxed.cif,-0.0001678355,-1.2085320465941949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbY2Pd3_gen_output0_spg_123_123_struct_000054_spg123_relaxed.cif,-0.8741261,TbY2Pd3_gen_output0_spg_123_123_struct_000054_spg123,8.0,0.0
CrystalFormer-alex20,formula_Tb2ZnAs3Rh4_gen_output0_spg_115_115_struct_000248_spg115_relaxed.cif,-0.0013125464,-0.0136925396890597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2ZnAs3Rh4_gen_output0_spg_115_115_struct_000248_spg115_relaxed.cif,-0.8920498,Tb2ZnAs3Rh4_gen_output0_spg_115_115_struct_000248_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Tb(NiGe)2_gen_output0_spg_119_119_struct_000133_spg119_relaxed.cif,-0.00068523735,-1.3101908736340232e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(NiGe)2_gen_output0_spg_119_119_struct_000133_spg119_relaxed.cif,-0.7076496,Tb(NiGe)2_gen_output0_spg_119_119_struct_000133_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_TbSm3N4_gen_output0_spg_13_13_struct_000101_spg13_relaxed.cif,0.0043793432,-2.092087884309459e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm3N4_gen_output0_spg_13_13_struct_000101_spg13_relaxed.cif,-1.6411341,TbSm3N4_gen_output0_spg_13_13_struct_000101_spg13,6.0,0.0
CrystalFormer-alex20,formula_TcTe2_gen_output0_spg_205_205_struct_000017_spg205_relaxed.cif,0.0025214888,-5.86055105980162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcTe2_gen_output0_spg_205_205_struct_000017_spg205_relaxed.cif,-0.3920068,TcTe2_gen_output0_spg_205_205_struct_000017_spg205,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Tb2SmYSe6_gen_output0_spg_146_146_struct_000110_spg146_relaxed.cif,1.0003266,-0.0324589240791455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2SmYSe6_gen_output0_spg_146_146_struct_000110_spg146_relaxed.cif,-2.1704826,Tb2SmYSe6_gen_output0_spg_146_146_struct_000110_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_TbPa2VN4_gen_output0_spg_42_42_struct_000054_spg42_relaxed.cif,-0.0004374832,-1.496273114929917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPa2VN4_gen_output0_spg_42_42_struct_000054_spg42_relaxed.cif,-1.6714449,TbPa2VN4_gen_output0_spg_42_42_struct_000054_spg42,2.5,1.5
CrystalFormer-alex20,formula_TbAuSe2_gen_output0_spg_113_113_struct_000034_spg113_relaxed.cif,1.0006396,-0.1004261749031696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbAuSe2_gen_output0_spg_113_113_struct_000034_spg113_relaxed.cif,-1.3246565,TbAuSe2_gen_output0_spg_113_113_struct_000034_spg113,4.5,0.8660254037844386
CrystalFormer-alex20,formula_Tb6Au2O_gen_output5_spg_14_14_struct_000041_spg14_relaxed.cif,-0.0014555417,-2.5634192546683407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb6Au2O_gen_output5_spg_14_14_struct_000041_spg14_relaxed.cif,-1.1370064,Tb6Au2O_gen_output5_spg_14_14_struct_000041_spg14,2.6666666666666665,1.9436506316151
CrystalFormer-alex20,formula_TbPm2SmTh_gen_output2_spg_74_74_struct_000069_spg74_relaxed.cif,-0.0010646209,1.5565073589066037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPm2SmTh_gen_output2_spg_74_74_struct_000069_spg74_relaxed.cif,0.08382659,TbPm2SmTh_gen_output2_spg_74_74_struct_000069_spg74,8.4,4.029888335921977
CrystalFormer-alex20,formula_TcNi14Rh_gen_output3_spg_38_38_struct_000008_spg38_relaxed.cif,6.54012e-05,-2.1670325693439082e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcNi14Rh_gen_output3_spg_38_38_struct_000008_spg38_relaxed.cif,-0.018220633,TcNi14Rh_gen_output3_spg_38_38_struct_000008_spg38,12.0,0.0
CrystalFormer-alex20,formula_Tb2Ho2Zn3_gen_output6_spg_166_166_struct_000072_spg166_relaxed.cif,-0.0016922913,-1.0354693323268768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Ho2Zn3_gen_output6_spg_166_166_struct_000072_spg166_relaxed.cif,-0.30573612,Tb2Ho2Zn3_gen_output6_spg_166_166_struct_000072_spg166,6.857142857142857,1.2453996981544782
CrystalFormer-alex20,formula_TbVO4_gen_output0_spg_141_141_struct_000016_spg141_relaxed.cif,1.0001484,-1.0745049229304889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbVO4_gen_output0_spg_141_141_struct_000016_spg141_relaxed.cif,-3.1834624,TbVO4_gen_output0_spg_141_141_struct_000016_spg141,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_TbPm(ScS3)2_gen_output0_spg_146_146_struct_000118_spg146_relaxed.cif,1.0006278,-0.0447943139235058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPm(ScS3)2_gen_output0_spg_146_146_struct_000118_spg146_relaxed.cif,-2.3112316,TbPm(ScS3)2_gen_output0_spg_146_146_struct_000118_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_TbSm(ScS3)2_gen_output0_spg_146_146_struct_000017_spg146_relaxed.cif,1.0000877,-0.038659560982829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm(ScS3)2_gen_output0_spg_146_146_struct_000017_spg146_relaxed.cif,-2.3212507,TbSm(ScS3)2_gen_output0_spg_146_146_struct_000017_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_Tb5VIr2_gen_output0_spg_55_55_struct_000039_spg55_relaxed.cif,-0.0011209175,-1.7706485522758322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5VIr2_gen_output0_spg_55_55_struct_000039_spg55_relaxed.cif,-0.49173632,Tb5VIr2_gen_output0_spg_55_55_struct_000039_spg55,5.5,1.5811388300841898
CrystalFormer-alex20,formula_Tb5DyHg3_gen_output3_spg_193_193_struct_000015_spg193_relaxed.cif,-0.0014841408,-0.7043388278756619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5DyHg3_gen_output3_spg_193_193_struct_000015_spg193_relaxed.cif,-0.3199653,Tb5DyHg3_gen_output3_spg_193_193_struct_000015_spg193,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_TcIr4_gen_output0_spg_87_87_struct_000036_spg87_relaxed.cif,-0.0015535392,-7.002456112105787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcIr4_gen_output0_spg_87_87_struct_000036_spg87_relaxed.cif,-0.13202985,TcIr4_gen_output0_spg_87_87_struct_000036_spg87,12.0,0.0
CrystalFormer-alex20,formula_TaV6W_gen_output0_spg_200_200_struct_000023_spg200_relaxed.cif,-0.0004954599,-1.1278495147122909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaV6W_gen_output0_spg_200_200_struct_000023_spg200_relaxed.cif,-0.05638206,TaV6W_gen_output0_spg_200_200_struct_000023_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Tb5Sm3_gen_output1_spg_25_25_struct_000070_spg25_relaxed.cif,-0.0005736351,-0.7807385643303844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5Sm3_gen_output1_spg_25_25_struct_000070_spg25_relaxed.cif,0.06425387,Tb5Sm3_gen_output1_spg_25_25_struct_000070_spg25,8.5,4.0
CrystalFormer-alex20,formula_TbSi_gen_output0_spg_141_141_struct_000040_spg141_relaxed.cif,-0.0009527877,-1.283996448527213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSi_gen_output0_spg_141_141_struct_000040_spg141_relaxed.cif,-0.78945804,TbSi_gen_output0_spg_141_141_struct_000040_spg141,4.5,2.5
CrystalFormer-alex20,formula_TbSmInHg_gen_output0_spg_99_99_struct_000053_spg99_relaxed.cif,-0.0016289428,4.462987515318279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmInHg_gen_output0_spg_99_99_struct_000053_spg99_relaxed.cif,-0.47959542,TbSmInHg_gen_output0_spg_99_99_struct_000053_spg99,8.0,0.0
CrystalFormer-alex20,formula_Tb2Sm4Th3_gen_output0_spg_66_66_struct_000003_spg66_relaxed.cif,-0.000556197,-0.8680441765923301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Sm4Th3_gen_output0_spg_66_66_struct_000003_spg66_relaxed.cif,0.115752935,Tb2Sm4Th3_gen_output0_spg_66_66_struct_000003_spg66,8.0,4.242640687119285
CrystalFormer-alex20,formula_Tb(Ga2Pt3)2_gen_output0_spg_187_187_struct_000011_spg187_relaxed.cif,-0.0006636679,-1.394000088431511e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(Ga2Pt3)2_gen_output0_spg_187_187_struct_000011_spg187_relaxed.cif,-0.7877455,Tb(Ga2Pt3)2_gen_output0_spg_187_187_struct_000011_spg187,6.0,2.335496832484569
CrystalFormer-alex20,formula_TbSm_gen_output1_spg_59_59_struct_000035_spg59_relaxed.cif,-0.00031754747,-3.9407029390255815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm_gen_output1_spg_59_59_struct_000035_spg59_relaxed.cif,0.021900177,TbSm_gen_output1_spg_59_59_struct_000035_spg59,12.0,0.0
CrystalFormer-alex20,formula_Te3Pt2_gen_output0_spg_220_220_struct_000080_spg220_relaxed.cif,-0.0013937242,-1.0307954484173625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te3Pt2_gen_output0_spg_220_220_struct_000080_spg220_relaxed.cif,0.051873386,Te3Pt2_gen_output0_spg_220_220_struct_000080_spg220,4.8,0.9797958971132712
CrystalFormer-alex20,formula_TbYbGe2O7_gen_output2_spg_5_5_struct_000000_spg5_relaxed.cif,1.0006169,-1.5928694957832463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbYbGe2O7_gen_output2_spg_5_5_struct_000000_spg5_relaxed.cif,-2.7572546,TbYbGe2O7_gen_output2_spg_5_5_struct_000000_spg5,2.5454545454545454,1.9708621262435273
CrystalFormer-alex20,formula_Tb2TmRh3_gen_output1_spg_36_36_struct_000084_spg36_relaxed.cif,-0.0011626668,-0.4781889256427368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2TmRh3_gen_output1_spg_36_36_struct_000084_spg36_relaxed.cif,-0.83342135,Tb2TmRh3_gen_output1_spg_36_36_struct_000084_spg36,4.666666666666667,2.808716591058786
CrystalFormer-alex20,formula_Tb(CeSi3)2_gen_output2_spg_191_191_struct_000006_spg191_relaxed.cif,0.00018399581,-2.5953195998550065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(CeSi3)2_gen_output2_spg_191_191_struct_000006_spg191_relaxed.cif,-0.6212519,Tb(CeSi3)2_gen_output2_spg_191_191_struct_000006_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_TbSc2Ni_gen_output16_spg_62_62_struct_000013_spg62_relaxed.cif,-0.0009049885,-6.691922026596118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSc2Ni_gen_output16_spg_62_62_struct_000013_spg62_relaxed.cif,-0.2662282,TbSc2Ni_gen_output16_spg_62_62_struct_000013_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_TbSc7Al_gen_output0_spg_4_4_struct_000079_spg4_relaxed.cif,-0.00085394457,-0.0737866534602347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSc7Al_gen_output0_spg_4_4_struct_000079_spg4_relaxed.cif,-0.0620965,TbSc7Al_gen_output0_spg_4_4_struct_000079_spg4,4.0,2.260776661041756
CrystalFormer-alex20,formula_Tb3SmHo2_gen_output1_spg_15_15_struct_000005_spg15_relaxed.cif,-0.0007125512,-0.3989100567182135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3SmHo2_gen_output1_spg_15_15_struct_000005_spg15_relaxed.cif,0.023939952,Tb3SmHo2_gen_output1_spg_15_15_struct_000005_spg15,12.0,0.0
CrystalFormer-alex20,formula_TbSm5Er2_gen_output0_spg_55_55_struct_000005_spg55_relaxed.cif,-0.00038260967,-0.3190518924626165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm5Er2_gen_output0_spg_55_55_struct_000005_spg55_relaxed.cif,0.01799734,TbSm5Er2_gen_output0_spg_55_55_struct_000005_spg55,12.0,0.0
CrystalFormer-alex20,formula_Tb3SmP4_gen_output7_spg_221_221_struct_000022_spg221_relaxed.cif,-0.0016312413,-8.763822512182855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3SmP4_gen_output7_spg_221_221_struct_000022_spg221_relaxed.cif,-1.5820639,Tb3SmP4_gen_output7_spg_221_221_struct_000022_spg221,6.0,0.0
CrystalFormer-alex20,formula_TbYGa_gen_output0_spg_107_107_struct_000129_spg107_relaxed.cif,-0.0014164969,-8.987725753701024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbYGa_gen_output0_spg_107_107_struct_000129_spg107_relaxed.cif,-0.43243867,TbYGa_gen_output0_spg_107_107_struct_000129_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_TaAlRe_gen_output3_spg_129_129_struct_000084_spg129_relaxed.cif,0.00022654235,-0.6973477804899298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaAlRe_gen_output3_spg_129_129_struct_000084_spg129_relaxed.cif,-0.28114724,TaAlRe_gen_output3_spg_129_129_struct_000084_spg129,10.666666666666666,1.8856180831641267
CrystalFormer-alex20,formula_TcH2_gen_output0_spg_33_33_struct_000040_spg33_relaxed.cif,-0.00010186434,-4.164106314485734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcH2_gen_output0_spg_33_33_struct_000040_spg33_relaxed.cif,0.18302435,TcH2_gen_output0_spg_33_33_struct_000040_spg33,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_TbYSn2_gen_output0_spg_47_47_struct_000096_spg47_relaxed.cif,0.0004362464,-1.2329250913293957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbYSn2_gen_output0_spg_47_47_struct_000096_spg47_relaxed.cif,-0.7435378,TbYSn2_gen_output0_spg_47_47_struct_000096_spg47,12.0,0.0
CrystalFormer-alex20,formula_Tb5Tl2Sn_gen_output0_spg_140_140_struct_000031_spg140_relaxed.cif,0.00016593188,-0.2262894502514811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5Tl2Sn_gen_output0_spg_140_140_struct_000031_spg140_relaxed.cif,-0.4544291,Tb5Tl2Sn_gen_output0_spg_140_140_struct_000031_spg140,7.25,1.6393596310755
CrystalFormer-alex20,formula_Tb3PmSm2Th_gen_output0_spg_9_9_struct_000063_spg9_relaxed.cif,-0.0010629669,-0.028558963477251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3PmSm2Th_gen_output0_spg_9_9_struct_000063_spg9_relaxed.cif,0.12816253,Tb3PmSm2Th_gen_output0_spg_9_9_struct_000063_spg9,6.142857142857143,1.5518257844571737
CrystalFormer-alex20,formula_TeAuS2_gen_output0_spg_154_154_struct_000020_spg154_relaxed.cif,0.9987416,-0.202438512613461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TeAuS2_gen_output0_spg_154_154_struct_000020_spg154_relaxed.cif,-0.4279837,TeAuS2_gen_output0_spg_154_154_struct_000020_spg154,2.0,0.0
CrystalFormer-alex20,formula_TeSe5Br_gen_output3_spg_2_2_struct_000082_spg2_relaxed.cif,0.99846184,-0.3534272324607503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TeSe5Br_gen_output3_spg_2_2_struct_000082_spg2_relaxed.cif,-0.4194773,TeSe5Br_gen_output3_spg_2_2_struct_000082_spg2,1.8571428571428572,0.3499271061118826
CrystalFormer-alex20,formula_Tb2Cu3Hg_gen_output0_spg_69_69_struct_000001_spg69_relaxed.cif,-0.0012610592,-1.2364131375555718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Cu3Hg_gen_output0_spg_69_69_struct_000001_spg69_relaxed.cif,-0.3077702,Tb2Cu3Hg_gen_output0_spg_69_69_struct_000001_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_TbTh3N4_gen_output0_spg_13_13_struct_000020_spg13_relaxed.cif,0.00063026696,-1.774748947167404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTh3N4_gen_output0_spg_13_13_struct_000020_spg13_relaxed.cif,-1.8064055,TbTh3N4_gen_output0_spg_13_13_struct_000020_spg13,6.0,0.0
CrystalFormer-alex20,formula_Tb4TmMg3_gen_output0_spg_47_47_struct_000034_spg47_relaxed.cif,-0.0008743219,-1.0066365960490857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4TmMg3_gen_output0_spg_47_47_struct_000034_spg47_relaxed.cif,-0.020643964,Tb4TmMg3_gen_output0_spg_47_47_struct_000034_spg47,8.0,0.0
CrystalFormer-alex20,formula_TbTm3Sb4_gen_output2_spg_65_65_struct_000026_spg65_relaxed.cif,-0.0013581365,-1.202468930959855e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTm3Sb4_gen_output2_spg_65_65_struct_000026_spg65_relaxed.cif,-1.1207733,TbTm3Sb4_gen_output2_spg_65_65_struct_000026_spg65,6.0,0.0
CrystalFormer-alex20,formula_TbBPt2_gen_output0_spg_181_181_struct_000004_spg181_relaxed.cif,-0.0024521574,-0.0526882866005027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbBPt2_gen_output0_spg_181_181_struct_000004_spg181_relaxed.cif,-1.0027168,TbBPt2_gen_output0_spg_181_181_struct_000004_spg181,5.5,4.9749371855331
CrystalFormer-alex20,formula_Te4Rh3_gen_output0_spg_220_220_struct_000040_spg220_relaxed.cif,0.00080315396,-2.7978759669282462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te4Rh3_gen_output0_spg_220_220_struct_000040_spg220_relaxed.cif,-0.12482013,Te4Rh3_gen_output0_spg_220_220_struct_000040_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_TaZn2CoN4_gen_output0_spg_121_121_struct_000045_spg121_relaxed.cif,-0.0012575164,-0.0319204198777759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaZn2CoN4_gen_output0_spg_121_121_struct_000045_spg121_relaxed.cif,-0.39322025,TaZn2CoN4_gen_output0_spg_121_121_struct_000045_spg121,4.0,0.0
CrystalFormer-alex20,formula_Tb3CdC_gen_output1_spg_227_227_struct_000087_spg227_relaxed.cif,-0.00055509433,-3.182923044704038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3CdC_gen_output1_spg_227_227_struct_000087_spg227_relaxed.cif,-0.32281953,Tb3CdC_gen_output1_spg_227_227_struct_000087_spg227,3.6,1.9595917942265424
CrystalFormer-alex20,formula_TbEuRh2_gen_output0_spg_225_225_struct_000042_spg225_relaxed.cif,-0.0027958155,-1.005367292988337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbEuRh2_gen_output0_spg_225_225_struct_000042_spg225_relaxed.cif,-0.63573647,TbEuRh2_gen_output0_spg_225_225_struct_000042_spg225,8.0,0.0
CrystalFormer-alex20,formula_TbAl2CuSi_gen_output2_spg_44_44_struct_000025_spg44_relaxed.cif,0.0002488196,-0.104149981574241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbAl2CuSi_gen_output2_spg_44_44_struct_000025_spg44_relaxed.cif,-0.47799927,TbAl2CuSi_gen_output2_spg_44_44_struct_000025_spg44,6.0,3.03315017762062
CrystalFormer-alex20,formula_Tb2Y3Pd2_gen_output6_spg_12_12_struct_000029_spg12_relaxed.cif,0.000678543,-1.0866994856080205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Y3Pd2_gen_output6_spg_12_12_struct_000029_spg12_relaxed.cif,-0.5285678,Tb2Y3Pd2_gen_output6_spg_12_12_struct_000029_spg12,4.0,2.0
CrystalFormer-alex20,formula_Tb3YAu2_gen_output0_spg_26_26_struct_000018_spg26_relaxed.cif,-6.2048435e-05,-5.56470740709924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3YAu2_gen_output0_spg_26_26_struct_000018_spg26_relaxed.cif,-0.6302412,Tb3YAu2_gen_output0_spg_26_26_struct_000018_spg26,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_TbPm2Si_gen_output7_spg_62_62_struct_000016_spg62_relaxed.cif,-0.0006073974,-1.132132053059329e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPm2Si_gen_output7_spg_62_62_struct_000016_spg62_relaxed.cif,-0.39279962,TbPm2Si_gen_output7_spg_62_62_struct_000016_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_TbHgO_gen_output5_spg_129_129_struct_000044_spg129_relaxed.cif,-0.0011695512,-0.5846359873197344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbHgO_gen_output5_spg_129_129_struct_000044_spg129_relaxed.cif,-2.3729122,TbHgO_gen_output5_spg_129_129_struct_000044_spg129,4.333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_TbNi2PN4_gen_output0_spg_121_121_struct_000251_spg121_relaxed.cif,-0.0017730556,-2.1202924610565602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbNi2PN4_gen_output0_spg_121_121_struct_000251_spg121_relaxed.cif,-0.6235492,TbNi2PN4_gen_output0_spg_121_121_struct_000251_spg121,3.0,2.345207879911715
CrystalFormer-alex20,formula_Tb2Pr4YEr_gen_output0_spg_47_47_struct_000022_spg47_relaxed.cif,-0.0008030459,-0.4663437188318657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Pr4YEr_gen_output0_spg_47_47_struct_000022_spg47_relaxed.cif,0.019136831,Tb2Pr4YEr_gen_output0_spg_47_47_struct_000022_spg47,12.0,0.0
CrystalFormer-alex20,formula_Te3Au2_gen_output0_spg_167_167_struct_000025_spg167_relaxed.cif,0.00030081347,-7.723587527277178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te3Au2_gen_output0_spg_167_167_struct_000025_spg167_relaxed.cif,0.09392443,Te3Au2_gen_output0_spg_167_167_struct_000025_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Tb2CdC_gen_output0_spg_122_122_struct_000050_spg122_relaxed.cif,-0.0010137632,-0.6818533175965804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2CdC_gen_output0_spg_122_122_struct_000050_spg122_relaxed.cif,0.208969,Tb2CdC_gen_output0_spg_122_122_struct_000050_spg122,3.0,1.0
CrystalFormer-alex20,formula_Tb2Al4Pt3Rh_gen_output0_spg_115_115_struct_000230_spg115_relaxed.cif,-0.00033731014,-7.83798039636179e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Al4Pt3Rh_gen_output0_spg_115_115_struct_000230_spg115_relaxed.cif,-1.0955153,Tb2Al4Pt3Rh_gen_output0_spg_115_115_struct_000230_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Tb2SmY2_gen_output11_spg_63_63_struct_000097_spg63_relaxed.cif,-0.0012532361,-2.235197900302748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2SmY2_gen_output11_spg_63_63_struct_000097_spg63_relaxed.cif,0.14549163,Tb2SmY2_gen_output11_spg_63_63_struct_000097_spg63,6.8,1.4696938456699071
CrystalFormer-alex20,formula_Tb5SmMg6_gen_output2_spg_65_65_struct_000001_spg65_relaxed.cif,-0.0005823225,-1.1035172636146633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5SmMg6_gen_output2_spg_65_65_struct_000001_spg65_relaxed.cif,-0.07404033,Tb5SmMg6_gen_output2_spg_65_65_struct_000001_spg65,8.0,0.0
CrystalFormer-alex20,formula_Tb(ThSi)2_gen_output1_spg_127_127_struct_000052_spg127_relaxed.cif,0.0008248426,-5.818862073395514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(ThSi)2_gen_output1_spg_127_127_struct_000052_spg127_relaxed.cif,-0.66151214,Tb(ThSi)2_gen_output1_spg_127_127_struct_000052_spg127,3.6,2.2449944320643644
CrystalFormer-alex20,formula_Tb6SmEr2_gen_output3_spg_12_12_struct_000013_spg12_relaxed.cif,-0.0004599318,-0.3204587317582026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb6SmEr2_gen_output3_spg_12_12_struct_000013_spg12_relaxed.cif,0.023553878,Tb6SmEr2_gen_output3_spg_12_12_struct_000013_spg12,12.0,0.0
CrystalFormer-alex20,formula_TcIr5_gen_output4_spg_189_189_struct_000033_spg189_relaxed.cif,-0.0016106665,-1.295079418455523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcIr5_gen_output4_spg_189_189_struct_000033_spg189_relaxed.cif,-0.1121984,TcIr5_gen_output4_spg_189_189_struct_000033_spg189,12.0,0.0
CrystalFormer-alex20,formula_Te3I_gen_output0_spg_19_19_struct_000027_spg19_relaxed.cif,0.9999833,-0.0211857646591034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te3I_gen_output0_spg_19_19_struct_000027_spg19_relaxed.cif,-0.2653081,Te3I_gen_output0_spg_19_19_struct_000027_spg19,2.0,0.7071067811865476
CrystalFormer-alex20,formula_TbSmGa4_gen_output0_spg_119_119_struct_000206_spg119_relaxed.cif,-0.000615485,2.2695349141531044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmGa4_gen_output0_spg_119_119_struct_000206_spg119_relaxed.cif,-0.6312774,TbSmGa4_gen_output0_spg_119_119_struct_000206_spg119,6.0,4.242640687119285
CrystalFormer-alex20,formula_TaV2HO4_gen_output0_spg_31_31_struct_000081_spg31_relaxed.cif,0.99827945,-0.7409769867959614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaV2HO4_gen_output0_spg_31_31_struct_000081_spg31_relaxed.cif,-2.210204,TaV2HO4_gen_output0_spg_31_31_struct_000081_spg31,2.0,0.8660254037844386
CrystalFormer-alex20,formula_TbTi3(BO3)4_gen_output0_spg_155_155_struct_000119_spg155_relaxed.cif,0.0022243448,-5.340814381382517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTi3(BO3)4_gen_output0_spg_155_155_struct_000119_spg155_relaxed.cif,-3.107381,TbTi3(BO3)4_gen_output0_spg_155_155_struct_000119_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_TbCuSi_gen_output0_spg_109_109_struct_000025_spg109_relaxed.cif,0.0009380542,-0.0561909266619495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbCuSi_gen_output0_spg_109_109_struct_000025_spg109_relaxed.cif,-0.6641984,TbCuSi_gen_output0_spg_109_109_struct_000025_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_TbCd2In2Bi_gen_output2_spg_6_6_struct_000006_spg6_relaxed.cif,-0.0031667762,-0.013223910615098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbCd2In2Bi_gen_output2_spg_6_6_struct_000006_spg6_relaxed.cif,-0.28593618,TbCd2In2Bi_gen_output2_spg_6_6_struct_000006_spg6,11.333333333333334,0.9428090415820634
CrystalFormer-alex20,formula_Tb2Ni3As4Rh_gen_output0_spg_115_115_struct_000106_spg115_relaxed.cif,-0.0014505759,-0.0256793902192692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Ni3As4Rh_gen_output0_spg_115_115_struct_000106_spg115_relaxed.cif,-0.860844,Tb2Ni3As4Rh_gen_output0_spg_115_115_struct_000106_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Tb2ErScS6_gen_output0_spg_146_146_struct_000104_spg146_relaxed.cif,1.0010258,-0.0439767089062616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2ErScS6_gen_output0_spg_146_146_struct_000104_spg146_relaxed.cif,-2.3800435,Tb2ErScS6_gen_output0_spg_146_146_struct_000104_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_TbNd2Co_gen_output4_spg_63_63_struct_000091_spg63_relaxed.cif,-0.000637494,-0.9818305111846742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbNd2Co_gen_output4_spg_63_63_struct_000091_spg63_relaxed.cif,-0.07867503,TbNd2Co_gen_output4_spg_63_63_struct_000091_spg63,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Tb5(SmTl)4_gen_output0_spg_87_87_struct_000017_spg87_relaxed.cif,-0.0001425147,-8.547584330848465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5(SmTl)4_gen_output0_spg_87_87_struct_000017_spg87_relaxed.cif,-0.2866033,Tb5(SmTl)4_gen_output0_spg_87_87_struct_000017_spg87,5.538461538461538,1.8652854850741758
CrystalFormer-alex20,formula_TbTm2Ni9_gen_output11_spg_166_166_struct_000004_spg166_relaxed.cif,-0.00083308294,5.198673926068217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTm2Ni9_gen_output11_spg_166_166_struct_000004_spg166_relaxed.cif,-0.45503655,TbTm2Ni9_gen_output11_spg_166_166_struct_000004_spg166,7.5,2.0615528128088303
CrystalFormer-alex20,formula_Tb2SmY_gen_output0_spg_6_6_struct_000015_spg6_relaxed.cif,-0.00027928874,-0.4098231916846034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2SmY_gen_output0_spg_6_6_struct_000015_spg6_relaxed.cif,0.018461958,Tb2SmY_gen_output0_spg_6_6_struct_000015_spg6,12.0,0.0
CrystalFormer-alex20,formula_TbY4Er7_gen_output5_spg_2_2_struct_000000_spg2_relaxed.cif,-0.0015751347,-0.316431472376813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbY4Er7_gen_output5_spg_2_2_struct_000000_spg2_relaxed.cif,0.014219269,TbY4Er7_gen_output5_spg_2_2_struct_000000_spg2,12.0,0.0
CrystalFormer-alex20,formula_Tb8Sm3Er_gen_output0_spg_6_6_struct_000052_spg6_relaxed.cif,-0.00046361238,-0.1480090469525648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb8Sm3Er_gen_output0_spg_6_6_struct_000052_spg6_relaxed.cif,0.025603563,Tb8Sm3Er_gen_output0_spg_6_6_struct_000052_spg6,9.916666666666666,2.099933861392359
CrystalFormer-alex20,formula_Tb(Ni2P)2_gen_output1_spg_136_136_struct_000041_spg136_relaxed.cif,-0.0006862916,8.52091467945529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(Ni2P)2_gen_output1_spg_136_136_struct_000041_spg136_relaxed.cif,-0.81873035,Tb(Ni2P)2_gen_output1_spg_136_136_struct_000041_spg136,6.0,3.3806170189140663
CrystalFormer-alex20,formula_Tb3DyTm4_gen_output1_spg_31_31_struct_000004_spg31_relaxed.cif,-0.0011094622,-0.273597860302275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3DyTm4_gen_output1_spg_31_31_struct_000004_spg31_relaxed.cif,0.01616177,Tb3DyTm4_gen_output1_spg_31_31_struct_000004_spg31,12.0,0.0
CrystalFormer-alex20,formula_TbCo3Ge2_gen_output13_spg_194_194_struct_000029_spg194_relaxed.cif,0.0007862635,-1.3481481494254006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbCo3Ge2_gen_output13_spg_194_194_struct_000029_spg194_relaxed.cif,-0.467179,TbCo3Ge2_gen_output13_spg_194_194_struct_000029_spg194,8.0,3.7859388972001824
CrystalFormer-alex20,formula_Th(Cd3Se2)3_gen_output0_spg_87_87_struct_000097_spg87_relaxed.cif,0.006441064,-0.9835429753087644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Th(Cd3Se2)3_gen_output0_spg_87_87_struct_000097_spg87_relaxed.cif,-0.7362026,Th(Cd3Se2)3_gen_output0_spg_87_87_struct_000097_spg87,3.0,1.8371173070873836
CrystalFormer-alex20,formula_TbNd(YTm2)2_gen_output2_spg_65_65_struct_000089_spg65_relaxed.cif,-0.0015448779,-0.5822182559294524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbNd(YTm2)2_gen_output2_spg_65_65_struct_000089_spg65_relaxed.cif,0.0104254335,TbNd(YTm2)2_gen_output2_spg_65_65_struct_000089_spg65,12.0,0.0
CrystalFormer-alex20,formula_TbSmNiRu_gen_output4_spg_216_216_struct_000027_spg216_relaxed.cif,-0.00065721944,3.786381584952068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmNiRu_gen_output4_spg_216_216_struct_000027_spg216_relaxed.cif,-0.32018363,TbSmNiRu_gen_output4_spg_216_216_struct_000027_spg216,8.0,0.0
CrystalFormer-alex20,formula_Tb(NiP)2_gen_output2_spg_140_140_struct_000092_spg140_relaxed.cif,-0.0008802824,-4.844564903061947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(NiP)2_gen_output2_spg_140_140_struct_000092_spg140_relaxed.cif,-1.0290891,Tb(NiP)2_gen_output2_spg_140_140_struct_000092_spg140,6.0,6.0
CrystalFormer-alex20,formula_TbPr14Tm_gen_output0_spg_38_38_struct_000006_spg38_relaxed.cif,-0.00070494786,-0.3434393500257868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPr14Tm_gen_output0_spg_38_38_struct_000006_spg38_relaxed.cif,0.012142375,TbPr14Tm_gen_output0_spg_38_38_struct_000006_spg38,12.0,0.0
CrystalFormer-alex20,formula_Tb2ErTe3_gen_output0_spg_167_167_struct_000007_spg167_relaxed.cif,-0.0005653016,-0.4527505232725077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2ErTe3_gen_output0_spg_167_167_struct_000007_spg167_relaxed.cif,-1.474681,Tb2ErTe3_gen_output0_spg_167_167_struct_000007_spg167,6.0,0.0
CrystalFormer-alex20,formula_Tb5ErIn3_gen_output0_spg_193_193_struct_000005_spg193_relaxed.cif,-0.00028823316,-9.204115729738708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5ErIn3_gen_output0_spg_193_193_struct_000005_spg193_relaxed.cif,-0.3535357,Tb5ErIn3_gen_output0_spg_193_193_struct_000005_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_Tb(AlGe)2_gen_output2_spg_164_164_struct_000064_spg164_relaxed.cif,0.00039535388,-8.00893447060193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(AlGe)2_gen_output2_spg_164_164_struct_000064_spg164_relaxed.cif,-0.49869525,Tb(AlGe)2_gen_output2_spg_164_164_struct_000064_spg164,4.4,0.7999999999999999
CrystalFormer-alex20,formula_Tb3Cd3Hg2_gen_output0_spg_189_189_struct_000019_spg189_relaxed.cif,-0.0019509085,-6.394505593780635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Cd3Hg2_gen_output0_spg_189_189_struct_000019_spg189_relaxed.cif,-0.4031409,Tb3Cd3Hg2_gen_output0_spg_189_189_struct_000019_spg189,8.25,0.4330127018922193
CrystalFormer-alex20,formula_TeAuI_gen_output0_spg_131_131_struct_000032_spg131_relaxed.cif,0.0024098456,2.8946915658249014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TeAuI_gen_output0_spg_131_131_struct_000032_spg131_relaxed.cif,-0.066509776,TeAuI_gen_output0_spg_131_131_struct_000032_spg131,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_TeAsHI_gen_output0_spg_4_4_struct_000034_spg4_relaxed.cif,0.99836063,-1.496696890907649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TeAsHI_gen_output0_spg_4_4_struct_000034_spg4_relaxed.cif,-0.17207119,TeAsHI_gen_output0_spg_4_4_struct_000034_spg4,1.0,0.0
CrystalFormer-alex20,formula_Tb3SmIn3_gen_output0_spg_176_176_struct_000033_spg176_relaxed.cif,0.0003345497,-9.461062585600597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3SmIn3_gen_output0_spg_176_176_struct_000033_spg176_relaxed.cif,-0.40492207,Tb3SmIn3_gen_output0_spg_176_176_struct_000033_spg176,9.428571428571429,1.049781318335648
CrystalFormer-alex20,formula_TbHoTm(ZnCu)2_gen_output0_spg_9_9_struct_000056_spg9_relaxed.cif,-0.00028446317,-0.7832700484698886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbHoTm(ZnCu)2_gen_output0_spg_9_9_struct_000056_spg9_relaxed.cif,-0.31079656,TbHoTm(ZnCu)2_gen_output0_spg_9_9_struct_000056_spg9,4.714285714285714,1.665986255670086
CrystalFormer-alex20,formula_TbHo3TmZnCuNi3_gen_output0_spg_1_1_struct_000138_spg1_relaxed.cif,-0.00058187544,-0.0382083749790198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbHo3TmZnCuNi3_gen_output0_spg_1_1_struct_000138_spg1_relaxed.cif,-0.38167334,TbHo3TmZnCuNi3_gen_output0_spg_1_1_struct_000138_spg1,3.7,0.9
CrystalFormer-alex20,formula_Tb4PmSm3_gen_output9_spg_2_2_struct_000053_spg2_relaxed.cif,-0.00089899823,-0.081083126115929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4PmSm3_gen_output9_spg_2_2_struct_000053_spg2_relaxed.cif,0.11159536,Tb4PmSm3_gen_output9_spg_2_2_struct_000053_spg2,8.0,1.0
CrystalFormer-alex20,formula_Tb3NiPb_gen_output2_spg_11_11_struct_000051_spg11_relaxed.cif,-0.0012393519,-5.130865372816652e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3NiPb_gen_output2_spg_11_11_struct_000051_spg11_relaxed.cif,-0.47484323,Tb3NiPb_gen_output2_spg_11_11_struct_000051_spg11,3.6,2.3323807579381204
CrystalFormer-alex20,formula_TcIrRu_gen_output0_spg_9_9_struct_000016_spg9_relaxed.cif,-0.0018222183,-1.09483106821704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcIrRu_gen_output0_spg_9_9_struct_000016_spg9_relaxed.cif,-0.18429412,TcIrRu_gen_output0_spg_9_9_struct_000016_spg9,12.0,0.0
CrystalFormer-alex20,formula_Tb4CS2Cl_gen_output0_spg_10_10_struct_000054_spg10_relaxed.cif,-0.0013807565,-1.0950819945484234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4CS2Cl_gen_output0_spg_10_10_struct_000054_spg10_relaxed.cif,-1.7845689,Tb4CS2Cl_gen_output0_spg_10_10_struct_000054_spg10,4.5,1.5
CrystalFormer-alex20,formula_TbSm(WN3)2_gen_output4_spg_15_15_struct_000000_spg15_relaxed.cif,1.0003685,-0.4176199879378725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm(WN3)2_gen_output4_spg_15_15_struct_000000_spg15_relaxed.cif,-1.2112494,TbSm(WN3)2_gen_output4_spg_15_15_struct_000000_spg15,2.8,1.9390719429665317
CrystalFormer-alex20,formula_TcOs2Rh_gen_output0_spg_25_25_struct_000075_spg25_relaxed.cif,-0.0014776252,-2.223025142509312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcOs2Rh_gen_output0_spg_25_25_struct_000075_spg25_relaxed.cif,0.017019272,TcOs2Rh_gen_output0_spg_25_25_struct_000075_spg25,7.5,2.598076211353316
CrystalFormer-alex20,formula_Tb3Y_gen_output1_spg_44_44_struct_000017_spg44_relaxed.cif,-0.0008855313,-0.1608776862669446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Y_gen_output1_spg_44_44_struct_000017_spg44_relaxed.cif,0.020470396,Tb3Y_gen_output1_spg_44_44_struct_000017_spg44,12.0,0.0
CrystalFormer-alex20,formula_Tb2TmCu2_gen_output3_spg_127_127_struct_000057_spg127_relaxed.cif,-0.00038266554,-1.0553454901518102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2TmCu2_gen_output3_spg_127_127_struct_000057_spg127_relaxed.cif,-0.18055922,Tb2TmCu2_gen_output3_spg_127_127_struct_000057_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_TaFeRh2_gen_output1_spg_6_6_struct_000017_spg6_relaxed.cif,-0.0017084591,-0.6300141125774389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaFeRh2_gen_output1_spg_6_6_struct_000017_spg6_relaxed.cif,-0.33668736,TaFeRh2_gen_output1_spg_6_6_struct_000017_spg6,11.0,1.0
CrystalFormer-alex20,formula_Tb12SmNi6_gen_output1_spg_204_204_struct_000013_spg204_relaxed.cif,-0.00093317777,-1.0177931862605565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb12SmNi6_gen_output1_spg_204_204_struct_000013_spg204_relaxed.cif,-0.28617933,Tb12SmNi6_gen_output1_spg_204_204_struct_000013_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Tb3YHoTm4Sc_gen_output4_spg_1_1_struct_000032_spg1_relaxed.cif,-0.0011109933,-0.2253605620268507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3YHoTm4Sc_gen_output4_spg_1_1_struct_000032_spg1_relaxed.cif,0.010678679,Tb3YHoTm4Sc_gen_output4_spg_1_1_struct_000032_spg1,12.0,0.0
CrystalFormer-alex20,formula_Tb12TlCu6_gen_output1_spg_204_204_struct_000026_spg204_relaxed.cif,0.0012992732,-3.1480700848206584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb12TlCu6_gen_output1_spg_204_204_struct_000026_spg204_relaxed.cif,-0.19769926,Tb12TlCu6_gen_output1_spg_204_204_struct_000026_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_TbHfCu_gen_output6_spg_62_62_struct_000046_spg62_relaxed.cif,-0.00030328333,-9.400960588954277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbHfCu_gen_output6_spg_62_62_struct_000046_spg62_relaxed.cif,-0.1258166,TbHfCu_gen_output6_spg_62_62_struct_000046_spg62,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_Te4Pt3_gen_output3_spg_227_227_struct_000004_spg227_relaxed.cif,-0.00016840175,1.839922545067461e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te4Pt3_gen_output3_spg_227_227_struct_000004_spg227_relaxed.cif,-0.5106214,Te4Pt3_gen_output3_spg_227_227_struct_000004_spg227,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Tb3ThRh8_gen_output3_spg_156_156_struct_000003_spg156_relaxed.cif,-0.0018380322,-9.14657395246513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3ThRh8_gen_output3_spg_156_156_struct_000003_spg156_relaxed.cif,-0.7400081,Tb3ThRh8_gen_output3_spg_156_156_struct_000003_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_TbHoZnCu_gen_output0_spg_31_31_struct_000086_spg31_relaxed.cif,-0.00042421743,-2.141675776912044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbHoZnCu_gen_output0_spg_31_31_struct_000086_spg31_relaxed.cif,-0.29719967,TbHoZnCu_gen_output0_spg_31_31_struct_000086_spg31,8.0,0.0
CrystalFormer-alex20,formula_TbMg(CuGe)2_gen_output1_spg_164_164_struct_000050_spg164_relaxed.cif,-0.0014151111,-1.0639509476487676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbMg(CuGe)2_gen_output1_spg_164_164_struct_000050_spg164_relaxed.cif,-0.4732143,TbMg(CuGe)2_gen_output1_spg_164_164_struct_000050_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_TbPm3Hg2_gen_output0_spg_26_26_struct_000013_spg26_relaxed.cif,-0.00094839185,-3.634720241290186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPm3Hg2_gen_output0_spg_26_26_struct_000013_spg26_relaxed.cif,-0.3237579,TbPm3Hg2_gen_output0_spg_26_26_struct_000013_spg26,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Tb(YEr8)2_gen_output4_spg_2_2_struct_000016_spg2_relaxed.cif,-0.0012710243,-0.6404531548737393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(YEr8)2_gen_output4_spg_2_2_struct_000016_spg2_relaxed.cif,0.028007597,Tb(YEr8)2_gen_output4_spg_2_2_struct_000016_spg2,6.526315789473684,2.435881361138134
CrystalFormer-alex20,formula_Tb(DyY2)2_gen_output0_spg_43_43_struct_000006_spg43_relaxed.cif,-0.0012539923,-0.6271231848588963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(DyY2)2_gen_output0_spg_43_43_struct_000006_spg43_relaxed.cif,0.024127826,Tb(DyY2)2_gen_output0_spg_43_43_struct_000006_spg43,10.285714285714286,1.0301575072754257
CrystalFormer-alex20,formula_TbPm3NdY3_gen_output0_spg_31_31_struct_000016_spg31_relaxed.cif,-0.00069787353,-0.1695914588841251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPm3NdY3_gen_output0_spg_31_31_struct_000016_spg31_relaxed.cif,0.017743006,TbPm3NdY3_gen_output0_spg_31_31_struct_000016_spg31,12.0,0.0
CrystalFormer-alex20,formula_TbTm2Ni_gen_output17_spg_62_62_struct_000002_spg62_relaxed.cif,-0.0012150817,-7.242954599969668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTm2Ni_gen_output17_spg_62_62_struct_000002_spg62_relaxed.cif,-0.2716056,TbTm2Ni_gen_output17_spg_62_62_struct_000002_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_TbSmTeP_gen_output2_spg_160_160_struct_000047_spg160_relaxed.cif,-0.0005870648,-1.1061920038608793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmTeP_gen_output2_spg_160_160_struct_000047_spg160_relaxed.cif,-1.6602179,TbSmTeP_gen_output2_spg_160_160_struct_000047_spg160,4.5,1.5
CrystalFormer-alex20,formula_TbBO_gen_output0_spg_136_136_struct_000097_spg136_relaxed.cif,-0.00077490136,-16.24576447871972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbBO_gen_output0_spg_136_136_struct_000097_spg136_relaxed.cif,-1.5348148,TbBO_gen_output0_spg_136_136_struct_000097_spg136,4.666666666666667,0.4714045207910316
CrystalFormer-alex20,formula_TbSm5Tl8_gen_output0_spg_82_82_struct_000011_spg82_relaxed.cif,8.937344e-05,-6.621133170906821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSm5Tl8_gen_output0_spg_82_82_struct_000011_spg82_relaxed.cif,-0.33048868,TbSm5Tl8_gen_output0_spg_82_82_struct_000011_spg82,7.714285714285714,0.45175395145262565
CrystalFormer-alex20,formula_TcIrO2_gen_output0_spg_109_109_struct_000196_spg109_relaxed.cif,-0.0012303144,-2.2663882087396674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcIrO2_gen_output0_spg_109_109_struct_000196_spg109_relaxed.cif,-0.16043134,TcIrO2_gen_output0_spg_109_109_struct_000196_spg109,1.5,0.5
CrystalFormer-alex20,formula_Ta6VRu_gen_output0_spg_200_200_struct_000001_spg200_relaxed.cif,0.0015373714,-7.52376035102875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Ta6VRu_gen_output0_spg_200_200_struct_000001_spg200_relaxed.cif,-0.17942753,Ta6VRu_gen_output0_spg_200_200_struct_000001_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_TbPr2Tm5_gen_output0_spg_55_55_struct_000006_spg55_relaxed.cif,-0.0010079034,-0.2032086112852321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPr2Tm5_gen_output0_spg_55_55_struct_000006_spg55_relaxed.cif,0.018144697,TbPr2Tm5_gen_output0_spg_55_55_struct_000006_spg55,12.0,0.0
CrystalFormer-alex20,formula_Tb2NpRh9_gen_output15_spg_166_166_struct_000007_spg166_relaxed.cif,-0.0020846203,-0.4965250576408822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2NpRh9_gen_output15_spg_166_166_struct_000007_spg166_relaxed.cif,-0.5026165,Tb2NpRh9_gen_output15_spg_166_166_struct_000007_spg166,7.5,2.0615528128088303
CrystalFormer-alex20,formula_Tb(YHo)3_gen_output0_spg_176_176_struct_000013_spg176_relaxed.cif,-0.0010434166,-0.4195603674923214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(YHo)3_gen_output0_spg_176_176_struct_000013_spg176_relaxed.cif,0.02032353,Tb(YHo)3_gen_output0_spg_176_176_struct_000013_spg176,12.0,0.0
CrystalFormer-alex20,formula_Tb3Sm_gen_output4_spg_194_194_struct_000007_spg194_relaxed.cif,-0.00047403201,-0.4421638101518452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Sm_gen_output4_spg_194_194_struct_000007_spg194_relaxed.cif,0.023062468,Tb3Sm_gen_output4_spg_194_194_struct_000007_spg194,12.0,0.0
CrystalFormer-alex20,formula_TbTe2Au_gen_output0_spg_113_113_struct_000012_spg113_relaxed.cif,1.0003736,-9.098685540694113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTe2Au_gen_output0_spg_113_113_struct_000012_spg113_relaxed.cif,-1.0364863,TbTe2Au_gen_output0_spg_113_113_struct_000012_spg113,4.0,0.0
CrystalFormer-alex20,formula_TePd_gen_output0_spg_223_223_struct_000062_spg223_relaxed.cif,-0.0013683997,-0.6158172544103226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TePd_gen_output0_spg_223_223_struct_000062_spg223_relaxed.cif,-0.4723651,TePd_gen_output0_spg_223_223_struct_000062_spg223,4.0,0.0
CrystalFormer-alex20,formula_TbSiPt_gen_output3_spg_187_187_struct_000053_spg187_relaxed.cif,-0.00012847036,-4.7314882157566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSiPt_gen_output3_spg_187_187_struct_000053_spg187_relaxed.cif,-1.2141324,TbSiPt_gen_output3_spg_187_187_struct_000053_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Tb8SmTl4_gen_output0_spg_87_87_struct_000016_spg87_relaxed.cif,-0.0004098788,-7.661819150450453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb8SmTl4_gen_output0_spg_87_87_struct_000016_spg87_relaxed.cif,-0.25365603,Tb8SmTl4_gen_output0_spg_87_87_struct_000016_spg87,9.846153846153847,1.3499945211372495
CrystalFormer-alex20,formula_Tb9Pr2Er_gen_output2_spg_123_123_struct_000012_spg123_relaxed.cif,-0.00054192916,-0.2924634076762253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb9Pr2Er_gen_output2_spg_123_123_struct_000012_spg123_relaxed.cif,0.01986137,Tb9Pr2Er_gen_output2_spg_123_123_struct_000012_spg123,12.0,0.0
CrystalFormer-alex20,formula_Tb4SmIn4_gen_output0_spg_58_58_struct_000053_spg58_relaxed.cif,0.00048333406,-8.798165773322634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4SmIn4_gen_output0_spg_58_58_struct_000053_spg58_relaxed.cif,-0.41978112,Tb4SmIn4_gen_output0_spg_58_58_struct_000053_spg58,7.111111111111111,1.1967032904743342
CrystalFormer-alex20,formula_TbSmI6_gen_output1_spg_148_148_struct_000033_spg148_relaxed.cif,-0.0007557757,-6.893841733933301e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmI6_gen_output1_spg_148_148_struct_000033_spg148_relaxed.cif,-1.2956897,TbSmI6_gen_output1_spg_148_148_struct_000033_spg148,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Tb3Pr2Er3_gen_output5_spg_71_71_struct_000031_spg71_relaxed.cif,-0.0007149577,-0.3307713725166199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Pr2Er3_gen_output5_spg_71_71_struct_000031_spg71_relaxed.cif,0.016916111,Tb3Pr2Er3_gen_output5_spg_71_71_struct_000031_spg71,12.0,0.0
CrystalFormer-alex20,formula_TbPm4(AlRh)4_gen_output0_spg_87_87_struct_000070_spg87_relaxed.cif,-0.00021674111,-9.418667184711177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPm4(AlRh)4_gen_output0_spg_87_87_struct_000070_spg87_relaxed.cif,-0.7625506,TbPm4(AlRh)4_gen_output0_spg_87_87_struct_000070_spg87,4.0,1.3587324409735149
CrystalFormer-alex20,formula_Te2Rh_gen_output0_spg_205_205_struct_000004_spg205_relaxed.cif,0.00086098164,-1.051778294532594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te2Rh_gen_output0_spg_205_205_struct_000004_spg205_relaxed.cif,-0.4233718,Te2Rh_gen_output0_spg_205_205_struct_000004_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_TbSmTe6_gen_output4_spg_38_38_struct_000036_spg38_relaxed.cif,-0.0005942285,-0.0187576572224336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSmTe6_gen_output4_spg_38_38_struct_000036_spg38_relaxed.cif,-0.9996443,TbSmTe6_gen_output4_spg_38_38_struct_000036_spg38,6.5,1.5
CrystalFormer-alex20,formula_Tb(YAg)2_gen_output12_spg_63_63_struct_000005_spg63_relaxed.cif,-0.0003891997,-6.386216391592239e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(YAg)2_gen_output12_spg_63_63_struct_000005_spg63_relaxed.cif,-0.28672844,Tb(YAg)2_gen_output12_spg_63_63_struct_000005_spg63,7.2,0.9797958971132713
CrystalFormer-alex20,formula_Tb4TmCu2_gen_output0_spg_43_43_struct_000007_spg43_relaxed.cif,-0.0004944056,-0.9107434344430656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4TmCu2_gen_output0_spg_43_43_struct_000007_spg43_relaxed.cif,-0.10981819,Tb4TmCu2_gen_output0_spg_43_43_struct_000007_spg43,4.571428571428571,1.9166296949998198
CrystalFormer-alex20,formula_Tb3HoSc5_gen_output0_spg_193_193_struct_000092_spg193_relaxed.cif,-0.0010229498,-1.1213608799848013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3HoSc5_gen_output0_spg_193_193_struct_000092_spg193_relaxed.cif,0.038596705,Tb3HoSc5_gen_output0_spg_193_193_struct_000092_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_TbCePO2_gen_output0_spg_107_107_struct_000240_spg107_relaxed.cif,0.0003246218,-1.6028029398741588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbCePO2_gen_output0_spg_107_107_struct_000240_spg107_relaxed.cif,-3.0319867,TbCePO2_gen_output0_spg_107_107_struct_000240_spg107,4.8,1.6
CrystalFormer-alex20,formula_Tb3TmIn3_gen_output1_spg_65_65_struct_000048_spg65_relaxed.cif,-0.0001947619,3.538332678901637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3TmIn3_gen_output1_spg_65_65_struct_000048_spg65_relaxed.cif,-0.40855426,Tb3TmIn3_gen_output1_spg_65_65_struct_000048_spg65,7.428571428571429,0.9035079029052513
CrystalFormer-alex20,formula_TcIr2_gen_output0_spg_40_40_struct_000012_spg40_relaxed.cif,-0.0015563816,-1.823173925895544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcIr2_gen_output0_spg_40_40_struct_000012_spg40_relaxed.cif,-0.17237948,TcIr2_gen_output0_spg_40_40_struct_000012_spg40,12.0,0.0
CrystalFormer-alex20,formula_TePb5Se4_gen_output1_spg_9_9_struct_000046_spg9_relaxed.cif,0.9982879,-0.2997399710941961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TePb5Se4_gen_output1_spg_9_9_struct_000046_spg9_relaxed.cif,-0.38611853,TePb5Se4_gen_output1_spg_9_9_struct_000046_spg9,3.9,0.8306623862918076
CrystalFormer-alex20,formula_Tb5YIn3_gen_output0_spg_193_193_struct_000108_spg193_relaxed.cif,-9.164587e-05,6.232508958377851e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5YIn3_gen_output0_spg_193_193_struct_000108_spg193_relaxed.cif,-0.36226267,Tb5YIn3_gen_output0_spg_193_193_struct_000108_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_TbBRh2_gen_output0_spg_180_180_struct_000003_spg180_relaxed.cif,-0.0011408925,-0.3329646086085531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbBRh2_gen_output0_spg_180_180_struct_000003_spg180_relaxed.cif,-0.82879317,TbBRh2_gen_output0_spg_180_180_struct_000003_spg180,5.5,4.9749371855331
CrystalFormer-alex20,formula_TbTm2HfN4_gen_output0_spg_10_10_struct_000115_spg10_relaxed.cif,1.0003465,-1.249156104297105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTm2HfN4_gen_output0_spg_10_10_struct_000115_spg10_relaxed.cif,-1.9356676,TbTm2HfN4_gen_output0_spg_10_10_struct_000115_spg10,6.0,0.0
CrystalFormer-alex20,formula_Tb12Ni6Pb_gen_output0_spg_204_204_struct_000025_spg204_relaxed.cif,-0.00064406544,-9.219867519097089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb12Ni6Pb_gen_output0_spg_204_204_struct_000025_spg204_relaxed.cif,-0.37114197,Tb12Ni6Pb_gen_output0_spg_204_204_struct_000025_spg204,3.473684210526316,2.0096719044249247
CrystalFormer-alex20,formula_TePdPbSe_gen_output3_spg_1_1_struct_000050_spg1_relaxed.cif,0.00061008707,-0.2465528993504697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TePdPbSe_gen_output3_spg_1_1_struct_000050_spg1_relaxed.cif,-0.47562656,TePdPbSe_gen_output3_spg_1_1_struct_000050_spg1,3.0,1.118033988749895
CrystalFormer-alex20,formula_Tb3TmH_gen_output10_spg_221_221_struct_000010_spg221_relaxed.cif,0.0004889183,-8.395507096061742e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3TmH_gen_output10_spg_221_221_struct_000010_spg221_relaxed.cif,-0.11641042,Tb3TmH_gen_output10_spg_221_221_struct_000010_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Tb3SmGe6_gen_output0_spg_167_167_struct_000003_spg167_relaxed.cif,3.613159e-05,-2.677817534903642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3SmGe6_gen_output0_spg_167_167_struct_000003_spg167_relaxed.cif,-0.73202527,Tb3SmGe6_gen_output0_spg_167_167_struct_000003_spg167,3.6,1.9595917942265428
CrystalFormer-alex20,formula_TbTmTlCu_gen_output1_spg_99_99_struct_000018_spg99_relaxed.cif,-0.00053766,-0.4349063085697298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbTmTlCu_gen_output1_spg_99_99_struct_000018_spg99_relaxed.cif,-0.30718595,TbTmTlCu_gen_output1_spg_99_99_struct_000018_spg99,8.25,2.8613807855648994
CrystalFormer-alex20,formula_Te2Au_gen_output0_spg_205_205_struct_000002_spg205_relaxed.cif,-0.00060563534,-0.4806390882567617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te2Au_gen_output0_spg_205_205_struct_000002_spg205_relaxed.cif,-0.07047904,Te2Au_gen_output0_spg_205_205_struct_000002_spg205,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Tb5TlZn2_gen_output0_spg_140_140_struct_000125_spg140_relaxed.cif,-0.0010227859,6.205175828770345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5TlZn2_gen_output0_spg_140_140_struct_000125_spg140_relaxed.cif,-0.28820384,Tb5TlZn2_gen_output0_spg_140_140_struct_000125_spg140,6.75,2.0463381929681126
CrystalFormer-alex20,formula_TbSi2Pt_gen_output0_spg_71_71_struct_000013_spg71_relaxed.cif,0.00016915798,-2.089529486843142e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbSi2Pt_gen_output0_spg_71_71_struct_000013_spg71_relaxed.cif,-0.973721,TbSi2Pt_gen_output0_spg_71_71_struct_000013_spg71,6.5,4.387482193696061
CrystalFormer-alex20,formula_TePdS_gen_output0_spg_198_198_struct_000123_spg198_relaxed.cif,-0.0011444837,-0.0215310152648145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TePdS_gen_output0_spg_198_198_struct_000123_spg198_relaxed.cif,-0.54346037,TePdS_gen_output0_spg_198_198_struct_000123_spg198,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_TbNi2_gen_output2_spg_227_227_struct_000066_spg227_relaxed.cif,-0.00012879446,-2.0008881346905818e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbNi2_gen_output2_spg_227_227_struct_000066_spg227_relaxed.cif,-0.45007885,TbNi2_gen_output2_spg_227_227_struct_000066_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_TbYInRh_gen_output0_spg_99_99_struct_000062_spg99_relaxed.cif,-0.0005347356,-0.936014357745904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbYInRh_gen_output0_spg_99_99_struct_000062_spg99_relaxed.cif,-0.69159186,TbYInRh_gen_output0_spg_99_99_struct_000062_spg99,8.25,2.8613807855648994
CrystalFormer-alex20,formula_TbPr4Tm3_gen_output0_spg_13_13_struct_000046_spg13_relaxed.cif,-0.0006254576,-0.4113792960510987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbPr4Tm3_gen_output0_spg_13_13_struct_000046_spg13_relaxed.cif,0.016188666,TbPr4Tm3_gen_output0_spg_13_13_struct_000046_spg13,12.0,0.0
CrystalFormer-alex20,formula_Tb2NpScP4_gen_output0_spg_10_10_struct_000016_spg10_relaxed.cif,-0.0009170249,-7.36956689651831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2NpScP4_gen_output0_spg_10_10_struct_000016_spg10_relaxed.cif,-1.4127073,Tb2NpScP4_gen_output0_spg_10_10_struct_000016_spg10,6.0,0.0
CrystalFormer-alex20,formula_Tb(CoB)2_gen_output0_spg_70_70_struct_000044_spg70_relaxed.cif,-0.0015226938,6.406394083553224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(CoB)2_gen_output0_spg_70_70_struct_000044_spg70_relaxed.cif,-0.5316811,Tb(CoB)2_gen_output0_spg_70_70_struct_000044_spg70,5.2,2.4000000000000004
CrystalFormer-alex20,formula_TbCeTlRu_gen_output0_spg_99_99_struct_000013_spg99_relaxed.cif,-0.0011420026,-0.1993071629944781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbCeTlRu_gen_output0_spg_99_99_struct_000013_spg99_relaxed.cif,-0.36433354,TbCeTlRu_gen_output0_spg_99_99_struct_000013_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_Tb(Tm2Ni)6_gen_output0_spg_204_204_struct_000040_spg204_relaxed.cif,-0.0011961535,1.1824137804114669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb(Tm2Ni)6_gen_output0_spg_204_204_struct_000040_spg204_relaxed.cif,-0.3371932,Tb(Tm2Ni)6_gen_output0_spg_204_204_struct_000040_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_TcPbO3_gen_output0_spg_4_4_struct_000060_spg4_relaxed.cif,0.99866486,-0.0577060225315693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TcPbO3_gen_output0_spg_4_4_struct_000060_spg4_relaxed.cif,-1.4236393,TcPbO3_gen_output0_spg_4_4_struct_000060_spg4,1.8,0.9797958971132713
CrystalFormer-alex20,formula_TbYSiS_gen_output0_spg_160_160_struct_000056_spg160_relaxed.cif,-0.000571914,-1.175044066516175e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbYSiS_gen_output0_spg_160_160_struct_000056_spg160_relaxed.cif,-1.5589066,TbYSiS_gen_output0_spg_160_160_struct_000056_spg160,6.0,0.0
CrystalFormer-alex20,formula_TbNiP_gen_output1_spg_194_194_struct_000059_spg194_relaxed.cif,-0.0010324717,-8.059435331697812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbNiP_gen_output1_spg_194_194_struct_000059_spg194_relaxed.cif,-1.2249442,TbNiP_gen_output1_spg_194_194_struct_000059_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_Tb4Si3Rh_gen_output0_spg_25_25_struct_000023_spg25_relaxed.cif,-7.688999e-05,-0.0296763439395365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Si3Rh_gen_output0_spg_25_25_struct_000023_spg25_relaxed.cif,-0.851768,Tb4Si3Rh_gen_output0_spg_25_25_struct_000023_spg25,4.5,2.5
CrystalFormer-alex20,formula_TaCoAs4_gen_output0_spg_180_180_struct_000062_spg180_relaxed.cif,-0.001779452,-3.311470484386696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaCoAs4_gen_output0_spg_180_180_struct_000062_spg180_relaxed.cif,-0.13263333,TaCoAs4_gen_output0_spg_180_180_struct_000062_spg180,6.333333333333333,2.6246692913372702
CrystalFormer-alex20,formula_Te2Pd2Pb2Se3_gen_output6_spg_1_1_struct_000047_spg1_relaxed.cif,0.8918693,-0.2353511651178283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Te2Pd2Pb2Se3_gen_output6_spg_1_1_struct_000047_spg1_relaxed.cif,-0.39555687,Te2Pd2Pb2Se3_gen_output6_spg_1_1_struct_000047_spg1,2.7777777777777777,0.9162456945817024
CrystalFormer-alex20,formula_Tb2ScCuS5_gen_output0_spg_36_36_struct_000005_spg36_relaxed.cif,1.0008601,-0.0247291697373292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2ScCuS5_gen_output0_spg_36_36_struct_000005_spg36_relaxed.cif,-2.051883,Tb2ScCuS5_gen_output0_spg_36_36_struct_000005_spg36,4.222222222222222,2.57240820062005
CrystalFormer-alex20,formula_Tb4Pm2SmTh2_gen_output4_spg_2_2_struct_000010_spg2_relaxed.cif,-0.0015002936,-0.0828756867748486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Pm2SmTh2_gen_output4_spg_2_2_struct_000010_spg2_relaxed.cif,0.016395167,Tb4Pm2SmTh2_gen_output4_spg_2_2_struct_000010_spg2,12.0,0.0
CrystalFormer-alex20,formula_TbYSi2_gen_output3_spg_38_38_struct_000033_spg38_relaxed.cif,-0.00035204366,-7.021710984185973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbYSi2_gen_output3_spg_38_38_struct_000033_spg38_relaxed.cif,-0.792801,TbYSi2_gen_output3_spg_38_38_struct_000033_spg38,4.5,2.5
CrystalFormer-alex20,formula_Tb3W2_gen_output0_spg_167_167_struct_000059_spg167_relaxed.cif,-0.0015847608,-1.9396539442004104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3W2_gen_output0_spg_167_167_struct_000059_spg167_relaxed.cif,0.35582158,Tb3W2_gen_output0_spg_167_167_struct_000059_spg167,4.0,2.449489742783178
CrystalFormer-alex20,formula_Tb2Sc6Al_gen_output0_spg_58_58_struct_000025_spg58_relaxed.cif,-0.0012618974,-0.9352978526898318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Sc6Al_gen_output0_spg_58_58_struct_000025_spg58_relaxed.cif,-0.047866866,Tb2Sc6Al_gen_output0_spg_58_58_struct_000025_spg58,11.333333333333334,0.816496580927726
CrystalFormer-alex20,formula_TbDyCdOs_gen_output0_spg_99_99_struct_000017_spg99_relaxed.cif,-0.001039952,-5.5113171103807656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbDyCdOs_gen_output0_spg_99_99_struct_000017_spg99_relaxed.cif,-0.26856858,TbDyCdOs_gen_output0_spg_99_99_struct_000017_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_Tb2(DyY)3_gen_output0_spg_31_31_struct_000028_spg31_relaxed.cif,-0.0010473169,-0.2373625914778795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2(DyY)3_gen_output0_spg_31_31_struct_000028_spg31_relaxed.cif,0.021340266,Tb2(DyY)3_gen_output0_spg_31_31_struct_000028_spg31,12.0,0.0
CrystalFormer-alex20,formula_Tb5SiSn2_gen_output0_spg_140_140_struct_000039_spg140_relaxed.cif,0.0001847297,-6.355532023149516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5SiSn2_gen_output0_spg_140_140_struct_000039_spg140_relaxed.cif,-0.6309226,Tb5SiSn2_gen_output0_spg_140_140_struct_000039_spg140,7.0,1.9364916731037085
CrystalFormer-alex20,formula_Ta6Nb2V2Mo3_gen_output0_spg_3_3_struct_000046_spg3_relaxed.cif,0.0007638335,-2.467361774127417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Ta6Nb2V2Mo3_gen_output0_spg_3_3_struct_000046_spg3_relaxed.cif,0.072402924,Ta6Nb2V2Mo3_gen_output0_spg_3_3_struct_000046_spg3,4.0,1.1766968108291043
CrystalFormer-alex20,formula_Tb5SiTe4_gen_output0_spg_87_87_struct_000007_spg87_relaxed.cif,-0.0008297786,-1.5633578698164977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb5SiTe4_gen_output0_spg_87_87_struct_000007_spg87_relaxed.cif,-1.4540372,Tb5SiTe4_gen_output0_spg_87_87_struct_000007_spg87,4.8,1.4696938456699067
CrystalFormer-alex20,formula_Tb4Pr4Tm5_gen_output0_spg_87_87_struct_000005_spg87_relaxed.cif,-0.0007726513,6.521248242929099e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Pr4Tm5_gen_output0_spg_87_87_struct_000005_spg87_relaxed.cif,0.01272963,Tb4Pr4Tm5_gen_output0_spg_87_87_struct_000005_spg87,11.692307692307692,0.46153846153846156
CrystalFormer-alex20,formula_Tb4Tm3Tl_gen_output0_spg_31_31_struct_000014_spg31_relaxed.cif,-0.0006568469,-0.3319775621227782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb4Tm3Tl_gen_output0_spg_31_31_struct_000014_spg31_relaxed.cif,-0.068074964,Tb4Tm3Tl_gen_output0_spg_31_31_struct_000014_spg31,10.625,1.79843682124227
CrystalFormer-alex20,formula_Tb2Dy6Tl_gen_output1_spg_136_136_struct_000004_spg136_relaxed.cif,-0.00026722997,-0.8350079420538198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2Dy6Tl_gen_output1_spg_136_136_struct_000004_spg136_relaxed.cif,-0.048055023,Tb2Dy6Tl_gen_output1_spg_136_136_struct_000004_spg136,12.0,0.0
CrystalFormer-alex20,formula_Tc(Os2Ru)2_gen_output0_spg_46_46_struct_000070_spg46_relaxed.cif,-0.0023294166,-1.3835401094304716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tc(Os2Ru)2_gen_output0_spg_46_46_struct_000070_spg46_relaxed.cif,0.19389254,Tc(Os2Ru)2_gen_output0_spg_46_46_struct_000070_spg46,4.285714285714286,0.6998542122237651
CrystalFormer-alex20,formula_TbCe3P4_gen_output9_spg_221_221_struct_000068_spg221_relaxed.cif,-0.0015732124,-1.557521232961168e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbCe3P4_gen_output9_spg_221_221_struct_000068_spg221_relaxed.cif,-1.5249246,TbCe3P4_gen_output9_spg_221_221_struct_000068_spg221,6.0,0.0
CrystalFormer-alex20,formula_Tb3SmAl8_gen_output0_spg_156_156_struct_000101_spg156_relaxed.cif,0.0001347065,5.176182300252623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3SmAl8_gen_output0_spg_156_156_struct_000101_spg156_relaxed.cif,-0.5183191,Tb3SmAl8_gen_output0_spg_156_156_struct_000101_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_TbThScZn_gen_output0_spg_99_99_struct_000056_spg99_relaxed.cif,-0.0016256161,-0.0303707116180818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TbThScZn_gen_output0_spg_99_99_struct_000056_spg99_relaxed.cif,-0.15257582,TbThScZn_gen_output0_spg_99_99_struct_000056_spg99,8.0,2.8284271247461903
CrystalFormer-alex20,formula_Tb2SmZn6_gen_output4_spg_191_191_struct_000008_spg191_relaxed.cif,-0.0019459352,-1.4932725403097489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb2SmZn6_gen_output4_spg_191_191_struct_000008_spg191_relaxed.cif,-0.366885,Tb2SmZn6_gen_output4_spg_191_191_struct_000008_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_TaV2(TeSe2)2_gen_output1_spg_156_156_struct_000024_spg156_relaxed.cif,-1.0784715e-05,-0.8930387779529647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaV2(TeSe2)2_gen_output1_spg_156_156_struct_000024_spg156_relaxed.cif,-0.92228997,TaV2(TeSe2)2_gen_output1_spg_156_156_struct_000024_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_TePd2_gen_output3_spg_227_227_struct_000072_spg227_relaxed.cif,-0.0020774454,-2.800164139086581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TePd2_gen_output3_spg_227_227_struct_000072_spg227_relaxed.cif,0.2615282,TePd2_gen_output3_spg_227_227_struct_000072_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Tb6HoSc5_gen_output1_spg_71_71_struct_000012_spg71_relaxed.cif,-0.0008337237,-1.0534194622530648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb6HoSc5_gen_output1_spg_71_71_struct_000012_spg71_relaxed.cif,0.007304445,Tb6HoSc5_gen_output1_spg_71_71_struct_000012_spg71,12.0,0.0
CrystalFormer-alex20,formula_TaFeRuRh_gen_output0_spg_40_40_struct_000021_spg40_relaxed.cif,-0.0013036467,-0.0179542139585092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_TaFeRuRh_gen_output0_spg_40_40_struct_000021_spg40_relaxed.cif,-0.31990576,TaFeRuRh_gen_output0_spg_40_40_struct_000021_spg40,5.0,1.0
CrystalFormer-alex20,formula_Tc3Ir_gen_output0_spg_25_25_struct_000063_spg25_relaxed.cif,-0.00067657605,-1.198131862160012e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tc3Ir_gen_output0_spg_25_25_struct_000063_spg25_relaxed.cif,-0.19795123,Tc3Ir_gen_output0_spg_25_25_struct_000063_spg25,12.0,0.0
CrystalFormer-alex20,formula_Tb3Y5_gen_output0_spg_31_31_struct_000003_spg31_relaxed.cif,-0.0009448528,-0.3351155577964744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part2/formula_Tb3Y5_gen_output0_spg_31_31_struct_000003_spg31_relaxed.cif,0.020362109,Tb3Y5_gen_output0_spg_31_31_struct_000003_spg31,12.0,0.0
CrystalFormer-alex20,formula_Sc(BRu)4_gen_output0_spg_86_86_struct_000014_spg86_relaxed.cif,-0.00087248534,-1.8479322290329552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc(BRu)4_gen_output0_spg_86_86_struct_000014_spg86_relaxed.cif,-0.53005123,Sc(BRu)4_gen_output0_spg_86_86_struct_000014_spg86,3.5555555555555554,2.454524670486058
CrystalFormer-alex20,formula_RbNa3Te4_gen_output9_spg_194_194_struct_000076_spg194_relaxed.cif,-0.0016606413,-1.561066594493157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa3Te4_gen_output9_spg_194_194_struct_000076_spg194_relaxed.cif,-1.0089126,RbNa3Te4_gen_output9_spg_194_194_struct_000076_spg194,6.0,1.6583123951777
CrystalFormer-alex20,formula_RbAlGeO2_gen_output0_spg_92_92_struct_000013_spg92_relaxed.cif,0.9962665,-3.855497016517016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlGeO2_gen_output0_spg_92_92_struct_000013_spg92_relaxed.cif,-1.9250587,RbAlGeO2_gen_output0_spg_92_92_struct_000013_spg92,2.4,0.8
CrystalFormer-alex20,formula_RbF3_gen_output0_spg_33_33_struct_000029_spg33_relaxed.cif,1.000664,-5.067921677062904e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbF3_gen_output0_spg_33_33_struct_000029_spg33_relaxed.cif,-1.8722767,RbF3_gen_output0_spg_33_33_struct_000029_spg33,3.0,2.9154759474226504
CrystalFormer-alex20,formula_RbNa2AuO2_gen_output0_spg_58_58_struct_000017_spg58_relaxed.cif,0.99794805,-2.735349008941047e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa2AuO2_gen_output0_spg_58_58_struct_000017_spg58_relaxed.cif,-1.2996812,RbNa2AuO2_gen_output0_spg_58_58_struct_000017_spg58,2.3333333333333335,1.1055415967851334
CrystalFormer-alex20,formula_RbTh2CuTe5_gen_output0_spg_140_140_struct_000149_spg140_relaxed.cif,0.9958403,-8.69460897216651e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTh2CuTe5_gen_output0_spg_140_140_struct_000149_spg140_relaxed.cif,-1.3400716,RbTh2CuTe5_gen_output0_spg_140_140_struct_000149_spg140,4.222222222222222,3.3920750049941666
CrystalFormer-alex20,formula_RbAuO_gen_output0_spg_173_173_struct_000014_spg173_relaxed.cif,0.9965615,-0.0443039049305733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAuO_gen_output0_spg_173_173_struct_000014_spg173_relaxed.cif,-0.9898981,RbAuO_gen_output0_spg_173_173_struct_000014_spg173,1.6666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_RbFeS2_gen_output0_spg_33_33_struct_000010_spg33_relaxed.cif,0.99948597,-0.0512595964139288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbFeS2_gen_output0_spg_33_33_struct_000010_spg33_relaxed.cif,-1.0720291,RbFeS2_gen_output0_spg_33_33_struct_000010_spg33,3.5,1.6583123951777
CrystalFormer-alex20,formula_RbNa3(PaS3)4_gen_output1_spg_204_204_struct_000048_spg204_relaxed.cif,0.00027113035,-1.3599000300301467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa3(PaS3)4_gen_output1_spg_204_204_struct_000048_spg204_relaxed.cif,-1.7734393,RbNa3(PaS3)4_gen_output1_spg_204_204_struct_000048_spg204,3.6,2.4979991993593593
CrystalFormer-alex20,formula_RbCu4(TeO4)3_gen_output0_spg_155_155_struct_000066_spg155_relaxed.cif,0.0054714866,-0.0169710716846322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCu4(TeO4)3_gen_output0_spg_155_155_struct_000066_spg155_relaxed.cif,-1.2249058,RbCu4(TeO4)3_gen_output0_spg_155_155_struct_000066_spg155,3.0,1.5491933384829668
CrystalFormer-alex20,formula_RbMg3(PdBr3)4_gen_output0_spg_155_155_struct_000056_spg155_relaxed.cif,0.98829293,-1.494444607918789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMg3(PdBr3)4_gen_output0_spg_155_155_struct_000056_spg155_relaxed.cif,-1.2534016,RbMg3(PdBr3)4_gen_output0_spg_155_155_struct_000056_spg155,3.0,0.9486832980505138
CrystalFormer-alex20,formula_RhPbW_gen_output2_spg_186_186_struct_000057_spg186_relaxed.cif,-0.000109840184,-1.587017272827638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RhPbW_gen_output2_spg_186_186_struct_000057_spg186_relaxed.cif,0.47803584,RhPbW_gen_output2_spg_186_186_struct_000057_spg186,7.0,1.4142135623730951
CrystalFormer-alex20,formula_RbPd2_gen_output1_spg_191_191_struct_000088_spg191_relaxed.cif,-0.0003897138,-9.5864694563848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPd2_gen_output1_spg_191_191_struct_000088_spg191_relaxed.cif,0.08394264,RbPd2_gen_output1_spg_191_191_struct_000088_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_RbCd2Sn_gen_output0_spg_122_122_struct_000097_spg122_relaxed.cif,1.0001191,-1.7708621787585377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCd2Sn_gen_output0_spg_122_122_struct_000097_spg122_relaxed.cif,-0.051785886,RbCd2Sn_gen_output0_spg_122_122_struct_000097_spg122,4.5,3.278719262151
CrystalFormer-alex20,formula_RbYI8_gen_output8_spg_14_14_struct_000039_spg14_relaxed.cif,0.8881252,-0.1861242104930882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYI8_gen_output8_spg_14_14_struct_000039_spg14_relaxed.cif,-1.1635277,RbYI8_gen_output8_spg_14_14_struct_000039_spg14,2.2,1.5362291495737217
CrystalFormer-alex20,formula_RbLiSiSeBr6_gen_output1_spg_7_7_struct_000027_spg7_relaxed.cif,0.9975916,-0.2043026395143861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiSiSeBr6_gen_output1_spg_7_7_struct_000027_spg7_relaxed.cif,-1.3446642,RbLiSiSeBr6_gen_output1_spg_7_7_struct_000027_spg7,1.6,0.9165151389911679
CrystalFormer-alex20,formula_RbSnH7Pd_gen_output0_spg_1_1_struct_000269_spg1_relaxed.cif,0.99675775,-0.4851963663052593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSnH7Pd_gen_output0_spg_1_1_struct_000269_spg1_relaxed.cif,-0.17556274,RbSnH7Pd_gen_output0_spg_1_1_struct_000269_spg1,1.3,0.6403124237432849
CrystalFormer-alex20,formula_RbScI4_gen_output1_spg_141_141_struct_000059_spg141_relaxed.cif,0.9968895,-0.1365772210844164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScI4_gen_output1_spg_141_141_struct_000059_spg141_relaxed.cif,-1.6600914,RbScI4_gen_output1_spg_141_141_struct_000059_spg141,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_SbIrS_gen_output0_spg_198_198_struct_000035_spg198_relaxed.cif,0.9980875,-0.0138146376968278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbIrS_gen_output0_spg_198_198_struct_000035_spg198_relaxed.cif,-0.69028234,SbIrS_gen_output0_spg_198_198_struct_000035_spg198,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Sc(TlBr2)3_gen_output3_spg_14_14_struct_000036_spg14_relaxed.cif,0.998765,-0.4695973044070434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc(TlBr2)3_gen_output3_spg_14_14_struct_000036_spg14_relaxed.cif,-1.5721155,Sc(TlBr2)3_gen_output3_spg_14_14_struct_000036_spg14,2.8,2.2271057451320084
CrystalFormer-alex20,formula_RbMgSnS3_gen_output0_spg_11_11_struct_000097_spg11_relaxed.cif,1.0000334,-0.7053177024620992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMgSnS3_gen_output0_spg_11_11_struct_000097_spg11_relaxed.cif,-1.2466671,RbMgSnS3_gen_output0_spg_11_11_struct_000097_spg11,3.8333333333333335,1.7716909687891083
CrystalFormer-alex20,formula_RbNd4Hg5_gen_output4_spg_123_123_struct_000020_spg123_relaxed.cif,-0.0014194176,-8.173166981765981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNd4Hg5_gen_output4_spg_123_123_struct_000020_spg123_relaxed.cif,-0.43077958,RbNd4Hg5_gen_output4_spg_123_123_struct_000020_spg123,7.6,2.154065922853802
CrystalFormer-alex20,formula_SbH(Pd4Pb)2_gen_output4_spg_2_2_struct_000066_spg2_relaxed.cif,-0.00014834106,-14.399789090155624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbH(Pd4Pb)2_gen_output4_spg_2_2_struct_000066_spg2_relaxed.cif,-0.2963908,SbH(Pd4Pb)2_gen_output4_spg_2_2_struct_000066_spg2,4.0,2.5495097567963922
CrystalFormer-alex20,formula_RbPtF4_gen_output0_spg_88_88_struct_000058_spg88_relaxed.cif,0.9975889,-0.478910830907452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPtF4_gen_output0_spg_88_88_struct_000058_spg88_relaxed.cif,-2.2122424,RbPtF4_gen_output0_spg_88_88_struct_000058_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_RbAs2_gen_output0_spg_58_58_struct_000069_spg58_relaxed.cif,0.0018990114,-3.1540640322420144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAs2_gen_output0_spg_58_58_struct_000069_spg58_relaxed.cif,-0.268798,RbAs2_gen_output0_spg_58_58_struct_000069_spg58,7.333333333333333,4.714045207910317
CrystalFormer-alex20,formula_RbTl4_gen_output1_spg_72_72_struct_000020_spg72_relaxed.cif,0.00041738153,-9.669403900051357e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTl4_gen_output1_spg_72_72_struct_000020_spg72_relaxed.cif,-0.0913854,RbTl4_gen_output1_spg_72_72_struct_000020_spg72,6.8,4.621688003316537
CrystalFormer-alex20,formula_RbCeF9_gen_output0_spg_5_5_struct_000034_spg5_relaxed.cif,1.0047698,-1.599375348454282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCeF9_gen_output0_spg_5_5_struct_000034_spg5_relaxed.cif,-2.4580793,RbCeF9_gen_output0_spg_5_5_struct_000034_spg5,1.6363636363636365,0.8813963377120598
CrystalFormer-alex20,formula_RbPmSnO3_gen_output4_spg_11_11_struct_000007_spg11_relaxed.cif,0.9997467,-0.5078964283223865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPmSnO3_gen_output4_spg_11_11_struct_000007_spg11_relaxed.cif,-2.5045927,RbPmSnO3_gen_output4_spg_11_11_struct_000007_spg11,2.5,1.3844373104863459
CrystalFormer-alex20,formula_RbHg3_gen_output2_spg_63_63_struct_000042_spg63_relaxed.cif,-0.0011476316,-9.801288703954893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg3_gen_output2_spg_63_63_struct_000042_spg63_relaxed.cif,-0.2408121,RbHg3_gen_output2_spg_63_63_struct_000042_spg63,6.125,3.950870157319777
CrystalFormer-alex20,formula_RbPtF3_gen_output0_spg_161_161_struct_000073_spg161_relaxed.cif,0.994609,-4.938034861989054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPtF3_gen_output0_spg_161_161_struct_000073_spg161_relaxed.cif,-2.032833,RbPtF3_gen_output0_spg_161_161_struct_000073_spg161,4.8,3.9191835884530843
CrystalFormer-alex20,formula_RbScF5_gen_output7_spg_15_15_struct_000021_spg15_relaxed.cif,1.0003941,-0.8540159302986011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScF5_gen_output7_spg_15_15_struct_000021_spg15_relaxed.cif,-3.4290068,RbScF5_gen_output7_spg_15_15_struct_000021_spg15,2.857142857142857,2.695423180587601
CrystalFormer-alex20,formula_RbHg2_gen_output7_spg_15_15_struct_000050_spg15_relaxed.cif,-0.00086214393,-6.17446310607012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg2_gen_output7_spg_15_15_struct_000050_spg15_relaxed.cif,-0.26932225,RbHg2_gen_output7_spg_15_15_struct_000050_spg15,5.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_RbInHgF5_gen_output0_spg_7_7_struct_000067_spg7_relaxed.cif,1.0000846,-2.8698388119741645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbInHgF5_gen_output0_spg_7_7_struct_000067_spg7_relaxed.cif,-2.555323,RbInHgF5_gen_output0_spg_7_7_struct_000067_spg7,2.5,1.8708286933869707
CrystalFormer-alex20,formula_RbNiBrCl5_gen_output0_spg_7_7_struct_000075_spg7_relaxed.cif,0.99939764,-0.0298482057949527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNiBrCl5_gen_output0_spg_7_7_struct_000075_spg7_relaxed.cif,-1.2269495,RbNiBrCl5_gen_output0_spg_7_7_struct_000075_spg7,2.25,2.384848003542364
CrystalFormer-alex20,formula_ReNiBrCl3_gen_output4_spg_8_8_struct_000076_spg8_relaxed.cif,1.0023001,-1.8726494604539463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReNiBrCl3_gen_output4_spg_8_8_struct_000076_spg8_relaxed.cif,-0.8054038,ReNiBrCl3_gen_output4_spg_8_8_struct_000076_spg8,2.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_RbNa3(CuCl3)4_gen_output0_spg_155_155_struct_000122_spg155_relaxed.cif,0.9992764,-1.024134759723662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa3(CuCl3)4_gen_output0_spg_155_155_struct_000122_spg155_relaxed.cif,-1.3586645,RbNa3(CuCl3)4_gen_output0_spg_155_155_struct_000122_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_RbAuI3_gen_output1_spg_186_186_struct_000025_spg186_relaxed.cif,0.9970002,-1.3108814807516476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAuI3_gen_output1_spg_186_186_struct_000025_spg186_relaxed.cif,-0.67888355,RbAuI3_gen_output1_spg_186_186_struct_000025_spg186,4.8,3.919183588453085
CrystalFormer-alex20,formula_RbLiSeBr6_gen_output0_spg_7_7_struct_000077_spg7_relaxed.cif,0.9962827,-0.3530143713595069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiSeBr6_gen_output0_spg_7_7_struct_000077_spg7_relaxed.cif,-1.1756233,RbLiSeBr6_gen_output0_spg_7_7_struct_000077_spg7,2.0,1.5634719199411433
CrystalFormer-alex20,formula_RbLiSeBr4_gen_output9_spg_2_2_struct_000056_spg2_relaxed.cif,0.99664724,-0.1617951978552797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiSeBr4_gen_output9_spg_2_2_struct_000056_spg2_relaxed.cif,-1.1838576,RbLiSeBr4_gen_output9_spg_2_2_struct_000056_spg2,2.2857142857142856,1.0301575072754254
CrystalFormer-alex20,formula_RbZn3(CO3)4_gen_output0_spg_155_155_struct_000117_spg155_relaxed.cif,1.0005311,-0.0182573557219714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbZn3(CO3)4_gen_output0_spg_155_155_struct_000117_spg155_relaxed.cif,-1.7714632,RbZn3(CO3)4_gen_output0_spg_155_155_struct_000117_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_RbBaAu17_gen_output0_spg_160_160_struct_000009_spg160_relaxed.cif,-0.0006726235,-0.0237763419541668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBaAu17_gen_output0_spg_160_160_struct_000009_spg160_relaxed.cif,-0.16283552,RbBaAu17_gen_output0_spg_160_160_struct_000009_spg160,9.526315789473685,2.9085793430838107
CrystalFormer-alex20,formula_RbPaFeF6_gen_output0_spg_74_74_struct_000030_spg74_relaxed.cif,1.000855,-1.311444244517507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPaFeF6_gen_output0_spg_74_74_struct_000030_spg74_relaxed.cif,-3.2705297,RbPaFeF6_gen_output0_spg_74_74_struct_000030_spg74,2.7777777777777777,1.7497795275581802
CrystalFormer-alex20,formula_RbYCdTe3_gen_output0_spg_11_11_struct_000114_spg11_relaxed.cif,0.9990963,-0.0142455819445022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYCdTe3_gen_output0_spg_11_11_struct_000114_spg11_relaxed.cif,-1.1902777,RbYCdTe3_gen_output0_spg_11_11_struct_000114_spg11,3.5,1.3844373104863459
CrystalFormer-alex20,formula_RbSnI4_gen_output0_spg_88_88_struct_000057_spg88_relaxed.cif,0.9997941,-0.3494942243041506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSnI4_gen_output0_spg_88_88_struct_000057_spg88_relaxed.cif,-1.1151937,RbSnI4_gen_output0_spg_88_88_struct_000057_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_RbCrBr3_gen_output6_spg_14_14_struct_000094_spg14_relaxed.cif,0.0014606044,-0.1530991607132033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCrBr3_gen_output6_spg_14_14_struct_000094_spg14_relaxed.cif,-1.0192909,RbCrBr3_gen_output6_spg_14_14_struct_000094_spg14,4.8,3.9191835884530843
CrystalFormer-alex20,formula_RbGeOsSe5_gen_output1_spg_9_9_struct_000041_spg9_relaxed.cif,0.99814665,-0.1607521212938681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGeOsSe5_gen_output1_spg_9_9_struct_000041_spg9_relaxed.cif,-0.70606136,RbGeOsSe5_gen_output1_spg_9_9_struct_000041_spg9,3.0,1.118033988749895
CrystalFormer-alex20,formula_Sc2AlCo2_gen_output2_spg_127_127_struct_000062_spg127_relaxed.cif,-7.922202e-05,-1.0542704197490198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2AlCo2_gen_output2_spg_127_127_struct_000062_spg127_relaxed.cif,-0.4846375,Sc2AlCo2_gen_output2_spg_127_127_struct_000062_spg127,3.6,2.244994432064365
CrystalFormer-alex20,formula_Sb2Se3_gen_output1_spg_220_220_struct_000045_spg220_relaxed.cif,0.9818344,-0.9763279414574711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sb2Se3_gen_output1_spg_220_220_struct_000045_spg220_relaxed.cif,-0.20102786,Sb2Se3_gen_output1_spg_220_220_struct_000045_spg220,2.4,0.4898979485566356
CrystalFormer-alex20,formula_RhS2_gen_output0_spg_205_205_struct_000021_spg205_relaxed.cif,-0.0014482364,2.536901736969663e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RhS2_gen_output0_spg_205_205_struct_000021_spg205_relaxed.cif,-0.79166305,RhS2_gen_output0_spg_205_205_struct_000021_spg205,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_RbNaTi2F8_gen_output0_spg_150_150_struct_000002_spg150_relaxed.cif,1.0020834,-2.1646131479005133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaTi2F8_gen_output0_spg_150_150_struct_000002_spg150_relaxed.cif,-3.3997443,RbNaTi2F8_gen_output0_spg_150_150_struct_000002_spg150,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_RbNaCl2_gen_output0_spg_122_122_struct_000247_spg122_relaxed.cif,0.99957097,-0.687600410521008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaCl2_gen_output0_spg_122_122_struct_000247_spg122_relaxed.cif,-2.058652,RbNaCl2_gen_output0_spg_122_122_struct_000247_spg122,3.0,1.0
CrystalFormer-alex20,formula_RbCdInAu2_gen_output0_spg_119_119_struct_000231_spg119_relaxed.cif,-0.001032196,7.269538143295592e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCdInAu2_gen_output0_spg_119_119_struct_000231_spg119_relaxed.cif,-0.29259387,RbCdInAu2_gen_output0_spg_119_119_struct_000231_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_RbNa2_gen_output0_spg_156_156_struct_000119_spg156_relaxed.cif,0.00069484115,-1.435961204138845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa2_gen_output0_spg_156_156_struct_000119_spg156_relaxed.cif,0.02065979,RbNa2_gen_output0_spg_156_156_struct_000119_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Re9Tc_gen_output0_spg_186_186_struct_000108_spg186_relaxed.cif,-0.0017627291,-0.8645505052350279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re9Tc_gen_output0_spg_186_186_struct_000108_spg186_relaxed.cif,0.2258386,Re9Tc_gen_output0_spg_186_186_struct_000108_spg186,7.5,1.5
CrystalFormer-alex20,formula_RbSbBr3_gen_output1_spg_9_9_struct_000023_spg9_relaxed.cif,0.9982829,-0.123794709338634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSbBr3_gen_output1_spg_9_9_struct_000023_spg9_relaxed.cif,-1.4292917,RbSbBr3_gen_output1_spg_9_9_struct_000023_spg9,2.6,1.8547236990991407
CrystalFormer-alex20,formula_Re2MoW_gen_output0_spg_38_38_struct_000085_spg38_relaxed.cif,-0.0010569692,-2.413638585452803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re2MoW_gen_output0_spg_38_38_struct_000085_spg38_relaxed.cif,-0.0009084046,Re2MoW_gen_output0_spg_38_38_struct_000085_spg38,11.0,1.0
CrystalFormer-alex20,formula_RbZnIn3_gen_output4_spg_221_221_struct_000074_spg221_relaxed.cif,-0.0010622665,-1.6505368961622082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbZnIn3_gen_output4_spg_221_221_struct_000074_spg221_relaxed.cif,-0.021159008,RbZnIn3_gen_output4_spg_221_221_struct_000074_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Rb7(HgAu)2_gen_output12_spg_12_12_struct_000083_spg12_relaxed.cif,0.0028474927,-7.410640659178963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rb7(HgAu)2_gen_output12_spg_12_12_struct_000083_spg12_relaxed.cif,-0.2792863,Rb7(HgAu)2_gen_output12_spg_12_12_struct_000083_spg12,2.727272727272727,0.7496555682941202
CrystalFormer-alex20,formula_ReBN3_gen_output0_spg_9_9_struct_000040_spg9_relaxed.cif,7.89389e-06,-0.0846435484423871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReBN3_gen_output0_spg_9_9_struct_000040_spg9_relaxed.cif,-0.27847484,ReBN3_gen_output0_spg_9_9_struct_000040_spg9,1.6,0.7999999999999999
CrystalFormer-alex20,formula_RbIrO6_gen_output0_spg_159_159_struct_000006_spg159_relaxed.cif,0.0021983646,-2.542124729713414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbIrO6_gen_output0_spg_159_159_struct_000006_spg159_relaxed.cif,-0.7408111,RbIrO6_gen_output0_spg_159_159_struct_000006_spg159,2.625,3.6033838263498934
CrystalFormer-alex20,formula_RbH3_gen_output0_spg_56_56_struct_000003_spg56_relaxed.cif,0.9982966,-9.310323470987328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbH3_gen_output0_spg_56_56_struct_000003_spg56_relaxed.cif,-0.22059256,RbH3_gen_output0_spg_56_56_struct_000003_spg56,4.0,4.636809247747852
CrystalFormer-alex20,formula_RbCdOsSe5_gen_output2_spg_4_4_struct_000025_spg4_relaxed.cif,0.99884796,-0.0151988626298535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCdOsSe5_gen_output2_spg_4_4_struct_000025_spg4_relaxed.cif,-0.6431898,RbCdOsSe5_gen_output2_spg_4_4_struct_000025_spg4,2.75,2.331844763272204
CrystalFormer-alex20,formula_RbLiF2_gen_output1_spg_122_122_struct_000030_spg122_relaxed.cif,0.9995917,-1.281179701268788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiF2_gen_output1_spg_122_122_struct_000030_spg122_relaxed.cif,-3.051976,RbLiF2_gen_output1_spg_122_122_struct_000030_spg122,3.0,1.0
CrystalFormer-alex20,formula_Re3W5_gen_output1_spg_65_65_struct_000045_spg65_relaxed.cif,0.0007969551,-1.5855340302476564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re3W5_gen_output1_spg_65_65_struct_000045_spg65_relaxed.cif,-0.045127228,Re3W5_gen_output1_spg_65_65_struct_000045_spg65,8.0,0.0
CrystalFormer-alex20,formula_RbZnAu2_gen_output0_spg_59_59_struct_000079_spg59_relaxed.cif,-0.0013542473,-5.008684796479956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbZnAu2_gen_output0_spg_59_59_struct_000079_spg59_relaxed.cif,-0.2934493,RbZnAu2_gen_output0_spg_59_59_struct_000079_spg59,5.5,0.8660254037844386
CrystalFormer-alex20,formula_RbTl3Pd_gen_output1_spg_221_221_struct_000043_spg221_relaxed.cif,-0.00039447844,-0.7776200162469844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTl3Pd_gen_output1_spg_221_221_struct_000043_spg221_relaxed.cif,-0.15723285,RbTl3Pd_gen_output1_spg_221_221_struct_000043_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_RbMn2CdI8_gen_output0_spg_147_147_struct_000000_spg147_relaxed.cif,0.9998183,-1.540480495150277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMn2CdI8_gen_output0_spg_147_147_struct_000000_spg147_relaxed.cif,-0.8266022,RbMn2CdI8_gen_output0_spg_147_147_struct_000000_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_Re3W_gen_output1_spg_44_44_struct_000048_spg44_relaxed.cif,-0.00047702342,-0.059397893508725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re3W_gen_output1_spg_44_44_struct_000048_spg44_relaxed.cif,0.0048172474,Re3W_gen_output1_spg_44_44_struct_000048_spg44,12.0,0.0
CrystalFormer-alex20,formula_Re2TcIr_gen_output0_spg_19_19_struct_000011_spg19_relaxed.cif,-0.0011695065,-0.1640124650841407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re2TcIr_gen_output0_spg_19_19_struct_000011_spg19_relaxed.cif,-0.16745406,Re2TcIr_gen_output0_spg_19_19_struct_000011_spg19,9.0,2.1213203435596424
CrystalFormer-alex20,formula_RbAuO4_gen_output0_spg_13_13_struct_000073_spg13_relaxed.cif,0.9987501,-1.032025677653646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAuO4_gen_output0_spg_13_13_struct_000073_spg13_relaxed.cif,-0.81209135,RbAuO4_gen_output0_spg_13_13_struct_000073_spg13,3.3333333333333335,4.027681991198191
CrystalFormer-alex20,formula_RbScO2_gen_output0_spg_213_213_struct_000008_spg213_relaxed.cif,-0.0045185685,-6.20236405988186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScO2_gen_output0_spg_213_213_struct_000008_spg213_relaxed.cif,-0.19346704,RbScO2_gen_output0_spg_213_213_struct_000008_spg213,2.5,1.6583123951777
CrystalFormer-alex20,formula_Sc2(Co3B2)3_gen_output1_spg_191_191_struct_000070_spg191_relaxed.cif,-0.0011237934,-2.484148675942008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2(Co3B2)3_gen_output1_spg_191_191_struct_000070_spg191_relaxed.cif,-0.5638262,Sc2(Co3B2)3_gen_output1_spg_191_191_struct_000070_spg191,6.352941176470588,4.351351060919277
CrystalFormer-alex20,formula_RbCaScIn_gen_output0_spg_119_119_struct_000298_spg119_relaxed.cif,-0.0019671582,-1.1253455145235138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCaScIn_gen_output0_spg_119_119_struct_000298_spg119_relaxed.cif,0.4123884,RbCaScIn_gen_output0_spg_119_119_struct_000298_spg119,12.0,0.0
CrystalFormer-alex20,formula_SbPtO4_gen_output0_spg_109_109_struct_000119_spg109_relaxed.cif,-0.0018022731,-0.0335531557905421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbPtO4_gen_output0_spg_109_109_struct_000119_spg109_relaxed.cif,-1.4440187,SbPtO4_gen_output0_spg_109_109_struct_000119_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_RbHg2Au2F3_gen_output3_spg_1_1_struct_000066_spg1_relaxed.cif,0.00057508796,-0.4993919175164046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg2Au2F3_gen_output3_spg_1_1_struct_000066_spg1_relaxed.cif,-1.4230144,RbHg2Au2F3_gen_output3_spg_1_1_struct_000066_spg1,2.5,1.5811388300841898
CrystalFormer-alex20,formula_SbAu3Se4_gen_output0_spg_215_215_struct_000018_spg215_relaxed.cif,-0.00024737045,-0.2226001499510531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbAu3Se4_gen_output0_spg_215_215_struct_000018_spg215_relaxed.cif,0.030503467,SbAu3Se4_gen_output0_spg_215_215_struct_000018_spg215,4.75,1.984313483298443
CrystalFormer-alex20,formula_RbTl_gen_output5_spg_71_71_struct_000092_spg71_relaxed.cif,-0.0014631227,-9.84639715136489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTl_gen_output5_spg_71_71_struct_000092_spg71_relaxed.cif,-0.16489758,RbTl_gen_output5_spg_71_71_struct_000092_spg71,4.5,2.5
CrystalFormer-alex20,formula_RbGaS3_gen_output0_spg_4_4_struct_000033_spg4_relaxed.cif,0.9994881,-0.3343873941777234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGaS3_gen_output0_spg_4_4_struct_000033_spg4_relaxed.cif,-1.1323025,RbGaS3_gen_output0_spg_4_4_struct_000033_spg4,3.6,2.3323807579381204
CrystalFormer-alex20,formula_RbLi2P2O7_gen_output0_spg_155_155_struct_000162_spg155_relaxed.cif,1.0019404,-2.0654733735091697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLi2P2O7_gen_output0_spg_155_155_struct_000162_spg155_relaxed.cif,-2.5499046,RbLi2P2O7_gen_output0_spg_155_155_struct_000162_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_RbNp(AsO4)2_gen_output3_spg_164_164_struct_000043_spg164_relaxed.cif,0.9987626,-1.7862912443568206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNp(AsO4)2_gen_output3_spg_164_164_struct_000043_spg164_relaxed.cif,-2.3070312,RbNp(AsO4)2_gen_output3_spg_164_164_struct_000043_spg164,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_Sc(NiB3)2_gen_output0_spg_77_77_struct_000000_spg77_relaxed.cif,-0.0018716678,-5.675321651878875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc(NiB3)2_gen_output0_spg_77_77_struct_000000_spg77_relaxed.cif,-0.34327897,Sc(NiB3)2_gen_output0_spg_77_77_struct_000000_spg77,3.7777777777777777,1.930905244109196
CrystalFormer-alex20,formula_RbNpBrCl2_gen_output1_spg_4_4_struct_000070_spg4_relaxed.cif,0.9992181,-6.63756847675826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNpBrCl2_gen_output1_spg_4_4_struct_000070_spg4_relaxed.cif,-2.0440757,RbNpBrCl2_gen_output1_spg_4_4_struct_000070_spg4,3.2,1.3266499161421599
CrystalFormer-alex20,formula_RbMgPdCl4_gen_output3_spg_74_74_struct_000084_spg74_relaxed.cif,1.0011944,-1.1458141628780958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMgPdCl4_gen_output3_spg_74_74_struct_000084_spg74_relaxed.cif,-1.7589605,RbMgPdCl4_gen_output3_spg_74_74_struct_000084_spg74,3.142857142857143,1.8070158058105026
CrystalFormer-alex20,formula_RbAs2P_gen_output0_spg_19_19_struct_000054_spg19_relaxed.cif,0.99852383,-0.2726121920765429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAs2P_gen_output0_spg_19_19_struct_000054_spg19_relaxed.cif,-0.32465696,RbAs2P_gen_output0_spg_19_19_struct_000054_spg19,3.25,2.165063509461097
CrystalFormer-alex20,formula_RbNa3P2O9_gen_output0_spg_164_164_struct_000170_spg164_relaxed.cif,0.0023387894,-14.610388705270834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa3P2O9_gen_output0_spg_164_164_struct_000170_spg164_relaxed.cif,-2.0342174,RbNa3P2O9_gen_output0_spg_164_164_struct_000170_spg164,2.8,2.785677655436823
CrystalFormer-alex20,formula_RbY(SO4)2_gen_output0_spg_147_147_struct_000009_spg147_relaxed.cif,0.9997088,-1.434630673576638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbY(SO4)2_gen_output0_spg_147_147_struct_000009_spg147_relaxed.cif,-2.5440748,RbY(SO4)2_gen_output0_spg_147_147_struct_000009_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_ReMoW2_gen_output1_spg_63_63_struct_000067_spg63_relaxed.cif,-0.0008214116,-4.64834278803405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReMoW2_gen_output1_spg_63_63_struct_000067_spg63_relaxed.cif,0.015091196,ReMoW2_gen_output1_spg_63_63_struct_000067_spg63,7.5,2.8722813232690143
CrystalFormer-alex20,formula_RbCo2PdF8_gen_output6_spg_2_2_struct_000012_spg2_relaxed.cif,1.0019399,-0.5334081518048329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCo2PdF8_gen_output6_spg_2_2_struct_000012_spg2_relaxed.cif,-2.2504005,RbCo2PdF8_gen_output6_spg_2_2_struct_000012_spg2,3.1666666666666665,1.6749792701868151
CrystalFormer-alex20,formula_RbGe3_gen_output0_spg_19_19_struct_000026_spg19_relaxed.cif,0.99409556,-0.0181820257922081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGe3_gen_output0_spg_19_19_struct_000026_spg19_relaxed.cif,-0.110792786,RbGe3_gen_output0_spg_19_19_struct_000026_spg19,4.5,2.0615528128088303
CrystalFormer-alex20,formula_RbAuI6_gen_output0_spg_176_176_struct_000189_spg176_relaxed.cif,0.99895394,-0.2532410076663455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAuI6_gen_output0_spg_176_176_struct_000189_spg176_relaxed.cif,-0.7086184,RbAuI6_gen_output0_spg_176_176_struct_000189_spg176,3.25,2.384848003542364
CrystalFormer-alex20,formula_RbGe2AsAu5_gen_output5_spg_63_63_struct_000025_spg63_relaxed.cif,0.00012645125,-0.5316521955919494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGe2AsAu5_gen_output5_spg_63_63_struct_000025_spg63_relaxed.cif,-0.102116324,RbGe2AsAu5_gen_output5_spg_63_63_struct_000025_spg63,5.666666666666667,4.055175020198813
CrystalFormer-alex20,formula_RbMn2TlBr8_gen_output0_spg_148_148_struct_000024_spg148_relaxed.cif,0.9987047,-1.1610527184386757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMn2TlBr8_gen_output0_spg_148_148_struct_000024_spg148_relaxed.cif,-1.3040783,RbMn2TlBr8_gen_output0_spg_148_148_struct_000024_spg148,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_RhS6_gen_output0_spg_43_43_struct_000062_spg43_relaxed.cif,1.0000483,-3.0602238576272263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RhS6_gen_output0_spg_43_43_struct_000062_spg43_relaxed.cif,-0.5274353,RhS6_gen_output0_spg_43_43_struct_000062_spg43,1.7142857142857142,1.0301575072754254
CrystalFormer-alex20,formula_RbNpF6_gen_output43_spg_225_225_struct_000079_spg225_relaxed.cif,1.0003047,-0.5450020825628275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNpF6_gen_output43_spg_225_225_struct_000079_spg225_relaxed.cif,-3.4968448,RbNpF6_gen_output43_spg_225_225_struct_000079_spg225,2.25,2.165063509461097
CrystalFormer-alex20,formula_RbTbTeO6_gen_output3_spg_5_5_struct_000015_spg5_relaxed.cif,0.9982599,-0.0972223809971687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTbTeO6_gen_output3_spg_5_5_struct_000015_spg5_relaxed.cif,-2.058153,RbTbTeO6_gen_output3_spg_5_5_struct_000015_spg5,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_RbSbS3_gen_output0_spg_174_174_struct_000029_spg174_relaxed.cif,1.0001373,-0.8283375805736565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSbS3_gen_output0_spg_174_174_struct_000029_spg174_relaxed.cif,-0.94767046,RbSbS3_gen_output0_spg_174_174_struct_000029_spg174,2.4,1.9595917942265424
CrystalFormer-alex20,formula_RbSn2(HgAu)3_gen_output0_spg_1_1_struct_000130_spg1_relaxed.cif,0.00018965453,-0.0413783505701404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSn2(HgAu)3_gen_output0_spg_1_1_struct_000130_spg1_relaxed.cif,-0.16760325,RbSn2(HgAu)3_gen_output0_spg_1_1_struct_000130_spg1,5.888888888888889,1.1967032904743342
CrystalFormer-alex20,formula_RbZnInI4_gen_output2_spg_107_107_struct_000034_spg107_relaxed.cif,0.9963716,-1.068790406981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbZnInI4_gen_output2_spg_107_107_struct_000034_spg107_relaxed.cif,-0.93783474,RbZnInI4_gen_output2_spg_107_107_struct_000034_spg107,3.0,2.7774602993176543
CrystalFormer-alex20,formula_RbSc(TlI3)2_gen_output0_spg_146_146_struct_000025_spg146_relaxed.cif,0.99893045,-0.0376413747911206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSc(TlI3)2_gen_output0_spg_146_146_struct_000025_spg146_relaxed.cif,-1.3037502,RbSc(TlI3)2_gen_output0_spg_146_146_struct_000025_spg146,3.0,2.449489742783178
CrystalFormer-alex20,formula_RbScTaF6_gen_output3_spg_5_5_struct_000017_spg5_relaxed.cif,0.99886036,-0.112782747853627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScTaF6_gen_output3_spg_5_5_struct_000017_spg5_relaxed.cif,-3.31659,RbScTaF6_gen_output3_spg_5_5_struct_000017_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbNiBrCl4_gen_output1_spg_7_7_struct_000052_spg7_relaxed.cif,1.0002537,-0.2810941787992992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNiBrCl4_gen_output1_spg_7_7_struct_000052_spg7_relaxed.cif,-1.2798285,RbNiBrCl4_gen_output1_spg_7_7_struct_000052_spg7,2.142857142857143,1.7261494247992248
CrystalFormer-alex20,formula_RbAsPd_gen_output1_spg_187_187_struct_000087_spg187_relaxed.cif,0.002818048,-5.6326467403665255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAsPd_gen_output1_spg_187_187_struct_000087_spg187_relaxed.cif,-0.4900945,RbAsPd_gen_output1_spg_187_187_struct_000087_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_RbInF3_gen_output0_spg_161_161_struct_000029_spg161_relaxed.cif,0.00290104,-12.79385308410622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbInF3_gen_output0_spg_161_161_struct_000029_spg161_relaxed.cif,-2.853391,RbInF3_gen_output0_spg_161_161_struct_000029_spg161,4.2,2.85657137141714
CrystalFormer-alex20,formula_RbScInF6_gen_output0_spg_102_102_struct_000052_spg102_relaxed.cif,1.0004661,-8.155447015931758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScInF6_gen_output0_spg_102_102_struct_000052_spg102_relaxed.cif,-3.4710832,RbScInF6_gen_output0_spg_102_102_struct_000052_spg102,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_RbAlHO_gen_output0_spg_76_76_struct_000002_spg76_relaxed.cif,0.99813867,-0.0189244139140445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlHO_gen_output0_spg_76_76_struct_000002_spg76_relaxed.cif,-1.230208,RbAlHO_gen_output0_spg_76_76_struct_000002_spg76,2.0,1.7320508075688772
CrystalFormer-alex20,formula_Rb8H_gen_output0_spg_85_85_struct_000004_spg85_relaxed.cif,-0.0013319924,-0.0500360753673222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rb8H_gen_output0_spg_85_85_struct_000004_spg85_relaxed.cif,0.13034165,Rb8H_gen_output0_spg_85_85_struct_000004_spg85,3.111111111111111,1.9116278371205837
CrystalFormer-alex20,formula_RbSrTmI6_gen_output0_spg_163_163_struct_000111_spg163_relaxed.cif,0.99836445,-7.28846404844323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSrTmI6_gen_output0_spg_163_163_struct_000111_spg163_relaxed.cif,-1.7772913,RbSrTmI6_gen_output0_spg_163_163_struct_000111_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SbPb4Au_gen_output0_spg_124_124_struct_000026_spg124_relaxed.cif,-0.0017923415,-0.1634043166096556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbPb4Au_gen_output0_spg_124_124_struct_000026_spg124_relaxed.cif,-0.0792417,SbPb4Au_gen_output0_spg_124_124_struct_000026_spg124,5.333333333333333,2.3570226039551585
CrystalFormer-alex20,formula_RbGaCl8_gen_output0_spg_7_7_struct_000080_spg7_relaxed.cif,1.0004016,-0.2916794045835897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGaCl8_gen_output0_spg_7_7_struct_000080_spg7_relaxed.cif,-1.3401513,RbGaCl8_gen_output0_spg_7_7_struct_000080_spg7,1.7,1.4177446878757827
CrystalFormer-alex20,formula_RbLiSeIBr2_gen_output8_spg_2_2_struct_000090_spg2_relaxed.cif,0.99757767,-1.0346046893922477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiSeIBr2_gen_output8_spg_2_2_struct_000090_spg2_relaxed.cif,-1.4187844,RbLiSeIBr2_gen_output8_spg_2_2_struct_000090_spg2,2.1666666666666665,1.4624940645653537
CrystalFormer-alex20,formula_Re4Si3Mo4_gen_output0_spg_183_183_struct_000010_spg183_relaxed.cif,0.0008751899,-2.94973100874614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re4Si3Mo4_gen_output0_spg_183_183_struct_000010_spg183_relaxed.cif,0.19900113,Re4Si3Mo4_gen_output0_spg_183_183_struct_000010_spg183,7.2727272727272725,2.6998622554395455
CrystalFormer-alex20,formula_RbCdIrO4_gen_output0_spg_107_107_struct_000043_spg107_relaxed.cif,-0.0033721216,-6.877137204036612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCdIrO4_gen_output0_spg_107_107_struct_000043_spg107_relaxed.cif,-1.2866846,RbCdIrO4_gen_output0_spg_107_107_struct_000043_spg107,3.5714285714285716,2.55550625999976
CrystalFormer-alex20,formula_RbNaAuSe2_gen_output0_spg_13_13_struct_000147_spg13_relaxed.cif,-0.001544781,-1.1322532314474997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaAuSe2_gen_output0_spg_13_13_struct_000147_spg13_relaxed.cif,-0.8400048,RbNaAuSe2_gen_output0_spg_13_13_struct_000147_spg13,3.6,3.3823069050575527
CrystalFormer-alex20,formula_RbCaSnBr6_gen_output0_spg_5_5_struct_000014_spg5_relaxed.cif,0.9971262,-1.3832528204355066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCaSnBr6_gen_output0_spg_5_5_struct_000014_spg5_relaxed.cif,-1.7138784,RbCaSnBr6_gen_output0_spg_5_5_struct_000014_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Sc12Fe6Au_gen_output0_spg_204_204_struct_000047_spg204_relaxed.cif,-0.0011930615,-1.220611272346568e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc12Fe6Au_gen_output0_spg_204_204_struct_000047_spg204_relaxed.cif,-0.2339055,Sc12Fe6Au_gen_output0_spg_204_204_struct_000047_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_RbPbWCl6_gen_output3_spg_5_5_struct_000023_spg5_relaxed.cif,0.9995662,-0.048822567600517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPbWCl6_gen_output3_spg_5_5_struct_000023_spg5_relaxed.cif,-1.549943,RbPbWCl6_gen_output3_spg_5_5_struct_000023_spg5,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_RbYF4_gen_output0_spg_141_141_struct_000136_spg141_relaxed.cif,0.99859583,-2.578229539451302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYF4_gen_output0_spg_141_141_struct_000136_spg141_relaxed.cif,-3.9548805,RbYF4_gen_output0_spg_141_141_struct_000136_spg141,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_RbTe3_gen_output0_spg_4_4_struct_000022_spg4_relaxed.cif,0.9985833,-0.0607377163826715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTe3_gen_output0_spg_4_4_struct_000022_spg4_relaxed.cif,-0.44024953,RbTe3_gen_output0_spg_4_4_struct_000022_spg4,3.75,3.031088913245535
CrystalFormer-alex20,formula_RbSiTe2_gen_output1_spg_70_70_struct_000007_spg70_relaxed.cif,0.99787974,-1.535648844478954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSiTe2_gen_output1_spg_70_70_struct_000007_spg70_relaxed.cif,-0.78931785,RbSiTe2_gen_output1_spg_70_70_struct_000007_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_RbNpCuTe4_gen_output2_spg_11_11_struct_000022_spg11_relaxed.cif,0.0015872307,-6.30350452430201e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNpCuTe4_gen_output2_spg_11_11_struct_000022_spg11_relaxed.cif,-1.1157445,RbNpCuTe4_gen_output2_spg_11_11_struct_000022_spg11,3.142857142857143,2.6954231805876008
CrystalFormer-alex20,formula_RuSe2_gen_output0_spg_58_58_struct_000066_spg58_relaxed.cif,0.0024123304,-1.6615524440670078e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RuSe2_gen_output0_spg_58_58_struct_000066_spg58_relaxed.cif,-0.6762723,RuSe2_gen_output0_spg_58_58_struct_000066_spg58,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_RbH3Pd_gen_output0_spg_198_198_struct_000074_spg198_relaxed.cif,-0.00025894865,-4.305260966701888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbH3Pd_gen_output0_spg_198_198_struct_000074_spg198_relaxed.cif,-0.24851553,RbH3Pd_gen_output0_spg_198_198_struct_000074_spg198,3.0,3.0983866769659336
CrystalFormer-alex20,formula_RbTm2Sc5_gen_output0_spg_42_42_struct_000004_spg42_relaxed.cif,-0.0007202625,-1.309984291423122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTm2Sc5_gen_output0_spg_42_42_struct_000004_spg42_relaxed.cif,0.42741188,RbTm2Sc5_gen_output0_spg_42_42_struct_000004_spg42,10.75,0.82915619758885
CrystalFormer-alex20,formula_RbSnCl7_gen_output1_spg_7_7_struct_000029_spg7_relaxed.cif,0.99980783,-0.4383237550213394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSnCl7_gen_output1_spg_7_7_struct_000029_spg7_relaxed.cif,-1.1723627,RbSnCl7_gen_output1_spg_7_7_struct_000029_spg7,2.2222222222222223,1.6850834320114556
CrystalFormer-alex20,formula_RbCdAuF6_gen_output3_spg_74_74_struct_000011_spg74_relaxed.cif,0.9987067,-6.388432528064861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCdAuF6_gen_output3_spg_74_74_struct_000011_spg74_relaxed.cif,-2.168072,RbCdAuF6_gen_output3_spg_74_74_struct_000011_spg74,2.7777777777777777,1.7497795275581802
CrystalFormer-alex20,formula_Sc2Al3Ru2_gen_output9_spg_12_12_struct_000051_spg12_relaxed.cif,-0.0005888343,-9.834409696369048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2Al3Ru2_gen_output9_spg_12_12_struct_000051_spg12_relaxed.cif,-0.6756059,Sc2Al3Ru2_gen_output9_spg_12_12_struct_000051_spg12,4.571428571428571,1.178030178747903
CrystalFormer-alex20,formula_Sc2AgBiO8_gen_output3_spg_65_65_struct_000060_spg65_relaxed.cif,-0.0026652478,-1.1193970030171869e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2AgBiO8_gen_output3_spg_65_65_struct_000060_spg65_relaxed.cif,-1.9985387,Sc2AgBiO8_gen_output3_spg_65_65_struct_000060_spg65,4.0,1.4142135623730951
CrystalFormer-alex20,formula_RbNa2Pb2Cl7_gen_output2_spg_44_44_struct_000061_spg44_relaxed.cif,1.0002431,-0.4642890365364849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa2Pb2Cl7_gen_output2_spg_44_44_struct_000061_spg44_relaxed.cif,-1.8629746,RbNa2Pb2Cl7_gen_output2_spg_44_44_struct_000061_spg44,4.333333333333333,1.4337208778404378
CrystalFormer-alex20,formula_RbYMnI6_gen_output0_spg_163_163_struct_000127_spg163_relaxed.cif,0.007366214,-7.788893908397448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYMnI6_gen_output0_spg_163_163_struct_000127_spg163_relaxed.cif,-1.336252,RbYMnI6_gen_output0_spg_163_163_struct_000127_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbNp(OsO4)2_gen_output0_spg_148_148_struct_000159_spg148_relaxed.cif,0.99692357,-3.4175820429959503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNp(OsO4)2_gen_output0_spg_148_148_struct_000159_spg148_relaxed.cif,-2.1244364,RbNp(OsO4)2_gen_output0_spg_148_148_struct_000159_spg148,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_ReRhW_gen_output0_spg_107_107_struct_000258_spg107_relaxed.cif,-0.00045027956,-0.0939447293710874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReRhW_gen_output0_spg_107_107_struct_000258_spg107_relaxed.cif,-0.14504214,ReRhW_gen_output0_spg_107_107_struct_000258_spg107,12.0,0.0
CrystalFormer-alex20,formula_Rb7Hg3_gen_output0_spg_220_220_struct_000076_spg220_relaxed.cif,-0.0032709725,-3.5465806694972705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rb7Hg3_gen_output0_spg_220_220_struct_000076_spg220_relaxed.cif,-0.2381516,Rb7Hg3_gen_output0_spg_220_220_struct_000076_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_RbSc2SnF8_gen_output0_spg_150_150_struct_000034_spg150_relaxed.cif,0.99074805,-2.642278992709404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSc2SnF8_gen_output0_spg_150_150_struct_000034_spg150_relaxed.cif,-3.6725657,RbSc2SnF8_gen_output0_spg_150_150_struct_000034_spg150,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_RbPaPbBr6_gen_output0_spg_163_163_struct_000043_spg163_relaxed.cif,0.99736285,-1.3056475440517184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPaPbBr6_gen_output0_spg_163_163_struct_000043_spg163_relaxed.cif,-1.7894491,RbPaPbBr6_gen_output0_spg_163_163_struct_000043_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SbAuSe2_gen_output0_spg_20_20_struct_000028_spg20_relaxed.cif,0.021755287,-2.387941921945644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbAuSe2_gen_output0_spg_20_20_struct_000028_spg20_relaxed.cif,-0.37696666,SbAuSe2_gen_output0_spg_20_20_struct_000028_spg20,2.0,1.224744871391589
CrystalFormer-alex20,formula_RbSbBr5_gen_output0_spg_1_1_struct_000132_spg1_relaxed.cif,0.99808836,-0.2009420874041591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSbBr5_gen_output0_spg_1_1_struct_000132_spg1_relaxed.cif,-1.1455523,RbSbBr5_gen_output0_spg_1_1_struct_000132_spg1,2.142857142857143,1.7261494247992248
CrystalFormer-alex20,formula_RbCd2GaI6_gen_output0_spg_146_146_struct_000176_spg146_relaxed.cif,0.9969832,-0.5765930839309148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCd2GaI6_gen_output0_spg_146_146_struct_000176_spg146_relaxed.cif,-0.7636956,RbCd2GaI6_gen_output0_spg_146_146_struct_000176_spg146,3.6,1.624807680927192
CrystalFormer-alex20,formula_ReOsRhW_gen_output2_spg_107_107_struct_000050_spg107_relaxed.cif,-0.0008912273,-1.337214627281856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReOsRhW_gen_output2_spg_107_107_struct_000050_spg107_relaxed.cif,-0.17984754,ReOsRhW_gen_output2_spg_107_107_struct_000050_spg107,7.5,4.716990566028302
CrystalFormer-alex20,formula_RbTlAs_gen_output1_spg_72_72_struct_000030_spg72_relaxed.cif,0.00032559782,-5.444534127209148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTlAs_gen_output1_spg_72_72_struct_000030_spg72_relaxed.cif,-0.349925,RbTlAs_gen_output1_spg_72_72_struct_000030_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_RbYPt4_gen_output1_spg_216_216_struct_000019_spg216_relaxed.cif,-0.002414275,-1.782001959085536e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYPt4_gen_output1_spg_216_216_struct_000019_spg216_relaxed.cif,-0.6026486,RbYPt4_gen_output1_spg_216_216_struct_000019_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_RbLiSiAs2_gen_output0_spg_67_67_struct_000005_spg67_relaxed.cif,0.99675894,-3.89607726457752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiSiAs2_gen_output0_spg_67_67_struct_000005_spg67_relaxed.cif,-0.23727411,RbLiSiAs2_gen_output0_spg_67_67_struct_000005_spg67,2.8,0.7483314773547883
CrystalFormer-alex20,formula_ReMoW_gen_output0_spg_40_40_struct_000018_spg40_relaxed.cif,0.0008175336,-0.0249705341611316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReMoW_gen_output0_spg_40_40_struct_000018_spg40_relaxed.cif,0.030760422,ReMoW_gen_output0_spg_40_40_struct_000018_spg40,6.0,0.0
CrystalFormer-alex20,formula_RbAsPt_gen_output0_spg_198_198_struct_000033_spg198_relaxed.cif,-0.0004366003,-0.0111014597048806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAsPt_gen_output0_spg_198_198_struct_000033_spg198_relaxed.cif,-0.523321,RbAsPt_gen_output0_spg_198_198_struct_000033_spg198,3.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_RbHg_gen_output2_spg_227_227_struct_000075_spg227_relaxed.cif,0.9821427,-0.6342206125696997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg_gen_output2_spg_227_227_struct_000075_spg227_relaxed.cif,-0.048670843,RbHg_gen_output2_spg_227_227_struct_000075_spg227,12.0,0.0
CrystalFormer-alex20,formula_RbSnH5Pd_gen_output6_spg_1_1_struct_000038_spg1_relaxed.cif,0.99692667,-0.141105253543519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSnH5Pd_gen_output6_spg_1_1_struct_000038_spg1_relaxed.cif,-0.25329065,RbSnH5Pd_gen_output6_spg_1_1_struct_000038_spg1,2.125,2.6190408549696205
CrystalFormer-alex20,formula_RbSbF3_gen_output0_spg_161_161_struct_000047_spg161_relaxed.cif,1.0007914,-0.2596287606818136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSbF3_gen_output0_spg_161_161_struct_000047_spg161_relaxed.cif,-2.6983008,RbSbF3_gen_output0_spg_161_161_struct_000047_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_RbYP_gen_output17_spg_62_62_struct_000037_spg62_relaxed.cif,0.99900424,-0.2919355531670415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYP_gen_output17_spg_62_62_struct_000037_spg62_relaxed.cif,-0.79847,RbYP_gen_output17_spg_62_62_struct_000037_spg62,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sb2O3_gen_output0_spg_167_167_struct_000121_spg167_relaxed.cif,1.0022329,-1.270728672745099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sb2O3_gen_output0_spg_167_167_struct_000121_spg167_relaxed.cif,-1.5993098,Sb2O3_gen_output0_spg_167_167_struct_000121_spg167,2.4,0.48989794855663565
CrystalFormer-alex20,formula_RbBrCl2_gen_output0_spg_6_6_struct_000042_spg6_relaxed.cif,1.0001904,-1.861409239366152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBrCl2_gen_output0_spg_6_6_struct_000042_spg6_relaxed.cif,-1.3779823,RbBrCl2_gen_output0_spg_6_6_struct_000042_spg6,3.0,1.0
CrystalFormer-alex20,formula_RbNaPS2_gen_output1_spg_4_4_struct_000058_spg4_relaxed.cif,1.0000242,-0.437671549769888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaPS2_gen_output1_spg_4_4_struct_000058_spg4_relaxed.cif,-1.1044937,RbNaPS2_gen_output1_spg_4_4_struct_000058_spg4,3.0,2.280350850198276
CrystalFormer-alex20,formula_RbFeTe3Au_gen_output2_spg_11_11_struct_000046_spg11_relaxed.cif,-6.2927604e-05,-6.029866563402214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbFeTe3Au_gen_output2_spg_11_11_struct_000046_spg11_relaxed.cif,-0.39241546,RbFeTe3Au_gen_output2_spg_11_11_struct_000046_spg11,3.8333333333333335,1.3437096247164249
CrystalFormer-alex20,formula_RbAuI2_gen_output0_spg_122_122_struct_000167_spg122_relaxed.cif,0.9969132,-0.0086029661527276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAuI2_gen_output0_spg_122_122_struct_000167_spg122_relaxed.cif,-0.67001843,RbAuI2_gen_output0_spg_122_122_struct_000167_spg122,3.0,1.0
CrystalFormer-alex20,formula_RbScAl2_gen_output0_spg_182_182_struct_000022_spg182_relaxed.cif,-0.0010187402,-1.4978383519900045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScAl2_gen_output0_spg_182_182_struct_000022_spg182_relaxed.cif,0.022815228,RbScAl2_gen_output0_spg_182_182_struct_000022_spg182,5.0,1.7320508075688772
CrystalFormer-alex20,formula_RbGaSe2S_gen_output2_spg_4_4_struct_000011_spg4_relaxed.cif,0.999058,-0.7170995974185516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGaSe2S_gen_output2_spg_4_4_struct_000011_spg4_relaxed.cif,-0.7908913,RbGaSe2S_gen_output2_spg_4_4_struct_000011_spg4,2.4,1.8547236990991407
CrystalFormer-alex20,formula_RbTl2TeO6_gen_output0_spg_146_146_struct_000072_spg146_relaxed.cif,1.0000395,-4.171470803015999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTl2TeO6_gen_output0_spg_146_146_struct_000072_spg146_relaxed.cif,-1.3986523,RbTl2TeO6_gen_output0_spg_146_146_struct_000072_spg146,2.4,1.9595917942265422
CrystalFormer-alex20,formula_RbNd(PN3)2_gen_output2_spg_15_15_struct_000033_spg15_relaxed.cif,1.0002122,-2.772490557100483e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNd(PN3)2_gen_output2_spg_15_15_struct_000033_spg15_relaxed.cif,-0.72787976,RbNd(PN3)2_gen_output2_spg_15_15_struct_000033_spg15,2.6,2.0591260281974
CrystalFormer-alex20,formula_Sc2Al2CuAu_gen_output0_spg_99_99_struct_000079_spg99_relaxed.cif,1.15297735e-05,-6.888443621640068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2Al2CuAu_gen_output0_spg_99_99_struct_000079_spg99_relaxed.cif,-0.5747071,Sc2Al2CuAu_gen_output0_spg_99_99_struct_000079_spg99,9.5,2.9297326385411577
CrystalFormer-alex20,formula_RbNa3(CdS3)4_gen_output0_spg_155_155_struct_000063_spg155_relaxed.cif,0.9995333,-5.2987308201828425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa3(CdS3)4_gen_output0_spg_155_155_struct_000063_spg155_relaxed.cif,-0.915884,RbNa3(CdS3)4_gen_output0_spg_155_155_struct_000063_spg155,3.0,1.816590212458495
CrystalFormer-alex20,formula_SbAuS3_gen_output1_spg_7_7_struct_000022_spg7_relaxed.cif,0.9977138,-0.4042145590517421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbAuS3_gen_output1_spg_7_7_struct_000022_spg7_relaxed.cif,-0.512573,SbAuS3_gen_output1_spg_7_7_struct_000022_spg7,2.0,1.0954451150103321
CrystalFormer-alex20,formula_RbZn2AgCl8_gen_output0_spg_148_148_struct_000118_spg148_relaxed.cif,0.9993719,-0.3043509300372336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbZn2AgCl8_gen_output0_spg_148_148_struct_000118_spg148_relaxed.cif,-1.4234645,RbZn2AgCl8_gen_output0_spg_148_148_struct_000118_spg148,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_RbCa6Ir_gen_output0_spg_200_200_struct_000061_spg200_relaxed.cif,-0.0013165697,-2.494846802049903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCa6Ir_gen_output0_spg_200_200_struct_000061_spg200_relaxed.cif,0.27368325,RbCa6Ir_gen_output0_spg_200_200_struct_000061_spg200,3.75,4.763139720814412
CrystalFormer-alex20,formula_RbScI3_gen_output2_spg_186_186_struct_000023_spg186_relaxed.cif,-0.0014533959,-0.1178829396871911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScI3_gen_output2_spg_186_186_struct_000023_spg186_relaxed.cif,-1.412924,RbScI3_gen_output2_spg_186_186_struct_000023_spg186,3.0,1.5491933384829668
CrystalFormer-alex20,formula_RbThCoF6_gen_output0_spg_74_74_struct_000004_spg74_relaxed.cif,0.9994999,-1.911414349909521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbThCoF6_gen_output0_spg_74_74_struct_000004_spg74_relaxed.cif,-3.5816188,RbThCoF6_gen_output0_spg_74_74_struct_000004_spg74,3.7777777777777777,2.0427529234278046
CrystalFormer-alex20,formula_RbMgCrCdO4_gen_output1_spg_7_7_struct_000046_spg7_relaxed.cif,0.99882483,-0.0778639391038622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMgCrCdO4_gen_output1_spg_7_7_struct_000046_spg7_relaxed.cif,-2.0915608,RbMgCrCdO4_gen_output1_spg_7_7_struct_000046_spg7,2.875,0.9270248108869579
CrystalFormer-alex20,formula_RbMg4(PdO4)3_gen_output1_spg_204_204_struct_000071_spg204_relaxed.cif,-0.0024732836,-2.450291618175209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMg4(PdO4)3_gen_output1_spg_204_204_struct_000071_spg204_relaxed.cif,-1.6613712,RbMg4(PdO4)3_gen_output1_spg_204_204_struct_000071_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_RbScHg6_gen_output0_spg_84_84_struct_000013_spg84_relaxed.cif,-0.0025907233,-0.4387918032897014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScHg6_gen_output0_spg_84_84_struct_000013_spg84_relaxed.cif,-0.21746227,RbScHg6_gen_output0_spg_84_84_struct_000013_spg84,6.0,2.179449471770337
CrystalFormer-alex20,formula_RbU2CuTe6_gen_output0_spg_15_15_struct_000030_spg15_relaxed.cif,6.225705e-05,-8.570268354927124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbU2CuTe6_gen_output0_spg_15_15_struct_000030_spg15_relaxed.cif,-1.1234648,RbU2CuTe6_gen_output0_spg_15_15_struct_000030_spg15,4.0,2.6457513110645907
CrystalFormer-alex20,formula_RbNaP9_gen_output0_spg_187_187_struct_000057_spg187_relaxed.cif,0.9989071,-4.313522528860875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaP9_gen_output0_spg_187_187_struct_000057_spg187_relaxed.cif,-0.20836332,RbNaP9_gen_output0_spg_187_187_struct_000057_spg187,3.272727272727273,2.699862255439545
CrystalFormer-alex20,formula_Sc2AlAu9_gen_output0_spg_100_100_struct_000004_spg100_relaxed.cif,0.00047872216,-1.050330457240571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2AlAu9_gen_output0_spg_100_100_struct_000004_spg100_relaxed.cif,-0.55668163,Sc2AlAu9_gen_output0_spg_100_100_struct_000004_spg100,5.5,1.3844373104863459
CrystalFormer-alex20,formula_RbMgInSn2Pb_gen_output2_spg_5_5_struct_000095_spg5_relaxed.cif,-0.00028777495,-0.0257461849371878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMgInSn2Pb_gen_output2_spg_5_5_struct_000095_spg5_relaxed.cif,-0.14171666,RbMgInSn2Pb_gen_output2_spg_5_5_struct_000095_spg5,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_RbLi2AsS4_gen_output0_spg_121_121_struct_000112_spg121_relaxed.cif,0.9987217,-0.0213283562184218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLi2AsS4_gen_output0_spg_121_121_struct_000112_spg121_relaxed.cif,-1.1235623,RbLi2AsS4_gen_output0_spg_121_121_struct_000112_spg121,3.0,2.345207879911715
CrystalFormer-alex20,formula_RbNa3Cd_gen_output2_spg_62_62_struct_000057_spg62_relaxed.cif,-0.0027564615,-5.967493199782895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa3Cd_gen_output2_spg_62_62_struct_000057_spg62_relaxed.cif,-0.06850684,RbNa3Cd_gen_output2_spg_62_62_struct_000057_spg62,3.2,1.9390719429665317
CrystalFormer-alex20,formula_RbPdF4_gen_output1_spg_140_140_struct_000078_spg140_relaxed.cif,0.99828804,-0.9298611545593904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPdF4_gen_output1_spg_140_140_struct_000078_spg140_relaxed.cif,-2.158886,RbPdF4_gen_output1_spg_140_140_struct_000078_spg140,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_RbSmPbF6_gen_output0_spg_143_143_struct_000034_spg143_relaxed.cif,1.0011355,-0.1066024317534946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSmPbF6_gen_output0_spg_143_143_struct_000034_spg143_relaxed.cif,-3.5340493,RbSmPbF6_gen_output0_spg_143_143_struct_000034_spg143,3.0,2.160246899469287
CrystalFormer-alex20,formula_RbPrTe4_gen_output0_spg_125_125_struct_000028_spg125_relaxed.cif,0.99906933,-0.8041892957267825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPrTe4_gen_output0_spg_125_125_struct_000028_spg125_relaxed.cif,-1.1488378,RbPrTe4_gen_output0_spg_125_125_struct_000028_spg125,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_RbTbCl4_gen_output0_spg_141_141_struct_000153_spg141_relaxed.cif,0.99957573,-2.324457962535212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTbCl4_gen_output0_spg_141_141_struct_000153_spg141_relaxed.cif,-2.547302,RbTbCl4_gen_output0_spg_141_141_struct_000153_spg141,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_RbSr2LiBr6_gen_output0_spg_146_146_struct_000177_spg146_relaxed.cif,0.99898136,-0.004035544956524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSr2LiBr6_gen_output0_spg_146_146_struct_000177_spg146_relaxed.cif,-1.9427888,RbSr2LiBr6_gen_output0_spg_146_146_struct_000177_spg146,3.9,1.7578395831246945
CrystalFormer-alex20,formula_RbTl2PbAu_gen_output2_spg_44_44_struct_000028_spg44_relaxed.cif,0.0014727786,-0.0189972110335991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTl2PbAu_gen_output2_spg_44_44_struct_000028_spg44_relaxed.cif,-0.19986542,RbTl2PbAu_gen_output2_spg_44_44_struct_000028_spg44,5.6,4.409081537009721
CrystalFormer-alex20,formula_RbNdHgCl6_gen_output0_spg_163_163_struct_000103_spg163_relaxed.cif,1.0000072,-1.5623778435889415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNdHgCl6_gen_output0_spg_163_163_struct_000103_spg163_relaxed.cif,-2.0691977,RbNdHgCl6_gen_output0_spg_163_163_struct_000103_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbYPb2F4_gen_output2_spg_5_5_struct_000068_spg5_relaxed.cif,1.0000824,-1.3594332097110502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYPb2F4_gen_output2_spg_5_5_struct_000068_spg5_relaxed.cif,-2.7427993,RbYPb2F4_gen_output2_spg_5_5_struct_000068_spg5,2.0,1.224744871391589
CrystalFormer-alex20,formula_ReW_gen_output0_spg_51_51_struct_000056_spg51_relaxed.cif,0.00030819327,-1.744543020734931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReW_gen_output0_spg_51_51_struct_000056_spg51_relaxed.cif,-0.05320181,ReW_gen_output0_spg_51_51_struct_000056_spg51,8.0,0.0
CrystalFormer-alex20,formula_RbBe2PdF8_gen_output2_spg_148_148_struct_000026_spg148_relaxed.cif,0.9998162,-1.2132951811621384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBe2PdF8_gen_output2_spg_148_148_struct_000026_spg148_relaxed.cif,-2.8957312,RbBe2PdF8_gen_output2_spg_148_148_struct_000026_spg148,2.3333333333333335,1.9720265943665385
CrystalFormer-alex20,formula_RbTlHg5Au2_gen_output3_spg_8_8_struct_000077_spg8_relaxed.cif,-0.000985194,-0.136645021788365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTlHg5Au2_gen_output3_spg_8_8_struct_000077_spg8_relaxed.cif,-0.10006341,RbTlHg5Au2_gen_output3_spg_8_8_struct_000077_spg8,5.666666666666667,2.494438257849294
CrystalFormer-alex20,formula_RbAl2HO2_gen_output0_spg_180_180_struct_000036_spg180_relaxed.cif,0.9975908,-20.724937981825303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAl2HO2_gen_output0_spg_180_180_struct_000036_spg180_relaxed.cif,-1.3467011,RbAl2HO2_gen_output0_spg_180_180_struct_000036_spg180,5.0,2.886751345948129
CrystalFormer-alex20,formula_RbPb(SeO4)2_gen_output0_spg_147_147_struct_000088_spg147_relaxed.cif,0.9989797,-4.2662767544241005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPb(SeO4)2_gen_output0_spg_147_147_struct_000088_spg147_relaxed.cif,-1.4230064,RbPb(SeO4)2_gen_output0_spg_147_147_struct_000088_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_RbPbWO6_gen_output0_spg_143_143_struct_000028_spg143_relaxed.cif,0.9988102,-0.1837524053407041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPbWO6_gen_output0_spg_143_143_struct_000028_spg143_relaxed.cif,-1.8039366,RbPbWO6_gen_output0_spg_143_143_struct_000028_spg143,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_SbAuS4_gen_output1_spg_4_4_struct_000059_spg4_relaxed.cif,0.9995178,-1.3546253839467794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbAuS4_gen_output1_spg_4_4_struct_000059_spg4_relaxed.cif,-0.4683005,SbAuS4_gen_output1_spg_4_4_struct_000059_spg4,2.3333333333333335,1.1055415967851334
CrystalFormer-alex20,formula_RbCd3Hg_gen_output4_spg_8_8_struct_000038_spg8_relaxed.cif,-0.0008214116,-3.1636219489132165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCd3Hg_gen_output4_spg_8_8_struct_000038_spg8_relaxed.cif,-0.14651553,RbCd3Hg_gen_output4_spg_8_8_struct_000038_spg8,6.0,3.03315017762062
CrystalFormer-alex20,formula_RbIrO4_gen_output0_spg_18_18_struct_000010_spg18_relaxed.cif,-0.002053082,-2.369143447936512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbIrO4_gen_output0_spg_18_18_struct_000010_spg18_relaxed.cif,-1.3260368,RbIrO4_gen_output0_spg_18_18_struct_000010_spg18,3.0,2.449489742783178
CrystalFormer-alex20,formula_RbH4Pd3_gen_output0_spg_223_223_struct_000065_spg223_relaxed.cif,-1.7624348e-05,-8.244031211445654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbH4Pd3_gen_output0_spg_223_223_struct_000065_spg223_relaxed.cif,0.13879201,RbH4Pd3_gen_output0_spg_223_223_struct_000065_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_RbFeN2_gen_output0_spg_122_122_struct_000132_spg122_relaxed.cif,0.99688864,-0.0862615225339236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbFeN2_gen_output0_spg_122_122_struct_000132_spg122_relaxed.cif,-0.2748324,RbFeN2_gen_output0_spg_122_122_struct_000132_spg122,7.0,7.54983443527075
CrystalFormer-alex20,formula_RuRh2_gen_output1_spg_2_2_struct_000035_spg2_relaxed.cif,-0.0015914179,-7.390124118415909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RuRh2_gen_output1_spg_2_2_struct_000035_spg2_relaxed.cif,0.0077377707,RuRh2_gen_output1_spg_2_2_struct_000035_spg2,12.0,0.0
CrystalFormer-alex20,formula_RbBa2O3_gen_output0_spg_167_167_struct_000134_spg167_relaxed.cif,0.9989573,-0.5797623933278461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBa2O3_gen_output0_spg_167_167_struct_000134_spg167_relaxed.cif,-2.1114295,RbBa2O3_gen_output0_spg_167_167_struct_000134_spg167,6.0,0.0
CrystalFormer-alex20,formula_RbHg16_gen_output1_spg_204_204_struct_000057_spg204_relaxed.cif,-0.00023405254,-0.336101204238578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg16_gen_output1_spg_204_204_struct_000057_spg204_relaxed.cif,-0.039031625,RbHg16_gen_output1_spg_204_204_struct_000057_spg204,4.9411764705882355,1.954499732451312
CrystalFormer-alex20,formula_ReW2_gen_output0_spg_51_51_struct_000042_spg51_relaxed.cif,-0.0007000193,-2.868189087024178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReW2_gen_output0_spg_51_51_struct_000042_spg51_relaxed.cif,0.02572748,ReW2_gen_output0_spg_51_51_struct_000042_spg51,10.444444444444445,2.4088314876309775
CrystalFormer-alex20,formula_RbCaNdI6_gen_output0_spg_163_163_struct_000031_spg163_relaxed.cif,0.99767244,-9.354609686198338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCaNdI6_gen_output0_spg_163_163_struct_000031_spg163_relaxed.cif,-1.7403731,RbCaNdI6_gen_output0_spg_163_163_struct_000031_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbLi2HoCl6_gen_output6_spg_1_1_struct_000001_spg1_relaxed.cif,1.0005103,-0.2264710086324912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLi2HoCl6_gen_output6_spg_1_1_struct_000001_spg1_relaxed.cif,-2.3930132,RbLi2HoCl6_gen_output6_spg_1_1_struct_000001_spg1,2.8,1.7776388834631178
CrystalFormer-alex20,formula_Sc(BIr)4_gen_output0_spg_137_137_struct_000002_spg137_relaxed.cif,0.0011723489,-2.1807225053099524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc(BIr)4_gen_output0_spg_137_137_struct_000002_spg137_relaxed.cif,-0.5122415,Sc(BIr)4_gen_output0_spg_137_137_struct_000002_spg137,4.444444444444445,4.499657051403686
CrystalFormer-alex20,formula_RbScTe4_gen_output0_spg_125_125_struct_000026_spg125_relaxed.cif,0.9984082,-0.0021112429772003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScTe4_gen_output0_spg_125_125_struct_000026_spg125_relaxed.cif,-1.1296506,RbScTe4_gen_output0_spg_125_125_struct_000026_spg125,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_RbFe(ReO4)2_gen_output0_spg_147_147_struct_000015_spg147_relaxed.cif,0.91015124,-1.207126270293793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbFe(ReO4)2_gen_output0_spg_147_147_struct_000015_spg147_relaxed.cif,-2.140049,RbFe(ReO4)2_gen_output0_spg_147_147_struct_000015_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_RbBa3H_gen_output6_spg_221_221_struct_000053_spg221_relaxed.cif,0.98408985,-13.353738604240489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBa3H_gen_output6_spg_221_221_struct_000053_spg221_relaxed.cif,-0.22228196,RbBa3H_gen_output6_spg_221_221_struct_000053_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_RbYO3_gen_output0_spg_167_167_struct_000035_spg167_relaxed.cif,-0.001210358,-2.402266740740193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYO3_gen_output0_spg_167_167_struct_000035_spg167_relaxed.cif,-2.287148,RbYO3_gen_output0_spg_167_167_struct_000035_spg167,4.8,3.9191835884530843
CrystalFormer-alex20,formula_RbAlSn_gen_output8_spg_12_12_struct_000081_spg12_relaxed.cif,0.99870527,-0.274279085144796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlSn_gen_output8_spg_12_12_struct_000081_spg12_relaxed.cif,-0.17926754,RbAlSn_gen_output8_spg_12_12_struct_000081_spg12,6.0,1.4142135623730951
CrystalFormer-alex20,formula_Rh2W_gen_output0_spg_141_141_struct_000120_spg141_relaxed.cif,-0.0014447682,6.144443124485824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rh2W_gen_output0_spg_141_141_struct_000120_spg141_relaxed.cif,-0.27804878,Rh2W_gen_output0_spg_141_141_struct_000120_spg141,12.0,0.0
CrystalFormer-alex20,formula_RbYF3_gen_output0_spg_161_161_struct_000099_spg161_relaxed.cif,1.0008357,-3.20440662090101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYF3_gen_output0_spg_161_161_struct_000099_spg161_relaxed.cif,-3.6021528,RbYF3_gen_output0_spg_161_161_struct_000099_spg161,3.6,1.9595917942265426
CrystalFormer-alex20,formula_RbMgSb2Pd_gen_output0_spg_119_119_struct_000068_spg119_relaxed.cif,-0.00016697869,-0.7102927862757507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMgSb2Pd_gen_output0_spg_119_119_struct_000068_spg119_relaxed.cif,-0.5341083,RbMgSb2Pd_gen_output0_spg_119_119_struct_000068_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Rb9ZnIn6_gen_output0_spg_87_87_struct_000099_spg87_relaxed.cif,0.9677347,-1.1547254536816307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rb9ZnIn6_gen_output0_spg_87_87_struct_000099_spg87_relaxed.cif,-0.03484422,Rb9ZnIn6_gen_output0_spg_87_87_struct_000099_spg87,2.875,1.6153559979150107
CrystalFormer-alex20,formula_RbAlTlGeAs_gen_output5_spg_8_8_struct_000069_spg8_relaxed.cif,-0.00028447062,-0.0544691249121363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlTlGeAs_gen_output5_spg_8_8_struct_000069_spg8_relaxed.cif,-0.23735219,RbAlTlGeAs_gen_output5_spg_8_8_struct_000069_spg8,4.4,2.4979991993593593
CrystalFormer-alex20,formula_RbBr3_gen_output0_spg_19_19_struct_000126_spg19_relaxed.cif,0.9966787,-0.3606470427945091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBr3_gen_output0_spg_19_19_struct_000126_spg19_relaxed.cif,-1.2890097,RbBr3_gen_output0_spg_19_19_struct_000126_spg19,2.0,1.224744871391589
CrystalFormer-alex20,formula_RbAlH4_gen_output1_spg_7_7_struct_000024_spg7_relaxed.cif,0.90907836,-1.408444100874409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlH4_gen_output1_spg_7_7_struct_000024_spg7_relaxed.cif,-0.12227082,RbAlH4_gen_output1_spg_7_7_struct_000024_spg7,2.0,1.1547005383792515
CrystalFormer-alex20,formula_ReMo2W_gen_output7_spg_194_194_struct_000092_spg194_relaxed.cif,-0.0010956079,-1.329262051297475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReMo2W_gen_output7_spg_194_194_struct_000092_spg194_relaxed.cif,0.48541686,ReMo2W_gen_output7_spg_194_194_struct_000092_spg194,7.5,0.5
CrystalFormer-alex20,formula_RbTePbO6_gen_output0_spg_163_163_struct_000064_spg163_relaxed.cif,0.99761426,-0.0721612810226631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTePbO6_gen_output0_spg_163_163_struct_000064_spg163_relaxed.cif,-1.5099771,RbTePbO6_gen_output0_spg_163_163_struct_000064_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_Sc2AlH2_gen_output15_spg_139_139_struct_000045_spg139_relaxed.cif,-0.0008953512,-3.085586885502387e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2AlH2_gen_output15_spg_139_139_struct_000045_spg139_relaxed.cif,-0.7051408,Sc2AlH2_gen_output15_spg_139_139_struct_000045_spg139,4.8,1.6
CrystalFormer-alex20,formula_RbMgAlAu2_gen_output0_spg_119_119_struct_000266_spg119_relaxed.cif,-0.00047799945,-0.1047637312483216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMgAlAu2_gen_output0_spg_119_119_struct_000266_spg119_relaxed.cif,-0.3952366,RbMgAlAu2_gen_output0_spg_119_119_struct_000266_spg119,6.4,4.8
CrystalFormer-alex20,formula_RbLi4(PbCl4)3_gen_output0_spg_155_155_struct_000118_spg155_relaxed.cif,0.9988892,-1.2437567929176947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLi4(PbCl4)3_gen_output0_spg_155_155_struct_000118_spg155_relaxed.cif,-1.7557122,RbLi4(PbCl4)3_gen_output0_spg_155_155_struct_000118_spg155,2.4,1.9595917942265428
CrystalFormer-alex20,formula_RbSnPdAu_gen_output2_spg_8_8_struct_000035_spg8_relaxed.cif,0.000762634,-0.0111528337394925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSnPdAu_gen_output2_spg_8_8_struct_000035_spg8_relaxed.cif,-0.38887697,RbSnPdAu_gen_output2_spg_8_8_struct_000035_spg8,5.0,1.7320508075688772
CrystalFormer-alex20,formula_Rb7NaAu2_gen_output3_spg_65_65_struct_000049_spg65_relaxed.cif,-0.0005362034,-2.881493167184777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rb7NaAu2_gen_output3_spg_65_65_struct_000049_spg65_relaxed.cif,-0.24784333,Rb7NaAu2_gen_output3_spg_65_65_struct_000049_spg65,3.6,2.4576411454889016
CrystalFormer-alex20,formula_RbNa5_gen_output0_spg_47_47_struct_000055_spg47_relaxed.cif,-0.002139166,-1.575592438541363e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa5_gen_output0_spg_47_47_struct_000055_spg47_relaxed.cif,0.0024116188,RbNa5_gen_output0_spg_47_47_struct_000055_spg47,7.0,1.0
CrystalFormer-alex20,formula_RbHgAu_gen_output7_spg_14_14_struct_000070_spg14_relaxed.cif,-0.0013186708,-1.0659669292328165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHgAu_gen_output7_spg_14_14_struct_000070_spg14_relaxed.cif,-0.29281905,RbHgAu_gen_output7_spg_14_14_struct_000070_spg14,5.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_RbNa_gen_output0_spg_19_19_struct_000092_spg19_relaxed.cif,-4.446134e-05,-0.0650339572411581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa_gen_output0_spg_19_19_struct_000092_spg19_relaxed.cif,0.03340675,RbNa_gen_output0_spg_19_19_struct_000092_spg19,3.75,2.0463381929681126
CrystalFormer-alex20,formula_RbSc(MoO4)2_gen_output2_spg_164_164_struct_000003_spg164_relaxed.cif,0.9986328,-0.6602930662503085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSc(MoO4)2_gen_output2_spg_164_164_struct_000003_spg164_relaxed.cif,-2.5708039,RbSc(MoO4)2_gen_output2_spg_164_164_struct_000003_spg164,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_RbIn(GaI4)2_gen_output0_spg_147_147_struct_000012_spg147_relaxed.cif,0.998453,-0.316749331044358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbIn(GaI4)2_gen_output0_spg_147_147_struct_000012_spg147_relaxed.cif,-0.89440453,RbIn(GaI4)2_gen_output0_spg_147_147_struct_000012_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_RbHg4(PtPb3)2_gen_output0_spg_65_65_struct_000096_spg65_relaxed.cif,-0.0012523197,-1.400066886076775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg4(PtPb3)2_gen_output0_spg_65_65_struct_000096_spg65_relaxed.cif,-0.1332601,RbHg4(PtPb3)2_gen_output0_spg_65_65_struct_000096_spg65,3.230769230769231,2.912937881347921
CrystalFormer-alex20,formula_RbSmSe4_gen_output0_spg_125_125_struct_000027_spg125_relaxed.cif,0.996349,-1.0991698399343093e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSmSe4_gen_output0_spg_125_125_struct_000027_spg125_relaxed.cif,-1.4519236,RbSmSe4_gen_output0_spg_125_125_struct_000027_spg125,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_Rb8AsAu_gen_output1_spg_107_107_struct_000091_spg107_relaxed.cif,0.8553455,-0.2797772201663512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rb8AsAu_gen_output1_spg_107_107_struct_000091_spg107_relaxed.cif,-0.15426907,Rb8AsAu_gen_output1_spg_107_107_struct_000091_spg107,4.8,3.919183588453085
CrystalFormer-alex20,formula_Re3Mo2W_gen_output0_spg_19_19_struct_000074_spg19_relaxed.cif,-0.00014325976,-1.135938142792945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re3Mo2W_gen_output0_spg_19_19_struct_000074_spg19_relaxed.cif,-0.009364963,Re3Mo2W_gen_output0_spg_19_19_struct_000074_spg19,8.333333333333334,0.4714045207910317
CrystalFormer-alex20,formula_RbCu3(TeO3)4_gen_output0_spg_204_204_struct_000080_spg204_relaxed.cif,0.0007485151,-7.496492059183145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCu3(TeO3)4_gen_output0_spg_204_204_struct_000080_spg204_relaxed.cif,-1.2880464,RbCu3(TeO3)4_gen_output0_spg_204_204_struct_000080_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_RbMgPd_gen_output0_spg_187_187_struct_000091_spg187_relaxed.cif,-0.00056872517,-0.0684029524853639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMgPd_gen_output0_spg_187_187_struct_000091_spg187_relaxed.cif,-0.24968301,RbMgPd_gen_output0_spg_187_187_struct_000091_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Re2TcIr5_gen_output0_spg_42_42_struct_000000_spg42_relaxed.cif,-0.001474537,-0.0388523504660255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re2TcIr5_gen_output0_spg_42_42_struct_000000_spg42_relaxed.cif,-0.24376841,Re2TcIr5_gen_output0_spg_42_42_struct_000000_spg42,12.0,0.0
CrystalFormer-alex20,formula_RbAl2H3_gen_output0_spg_41_41_struct_000013_spg41_relaxed.cif,-0.0014857315,-21.577357761389457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAl2H3_gen_output0_spg_41_41_struct_000013_spg41_relaxed.cif,-0.26318896,RbAl2H3_gen_output0_spg_41_41_struct_000013_spg41,3.0,4.041451884327381
CrystalFormer-alex20,formula_RbY(MnCl4)2_gen_output0_spg_155_155_struct_000144_spg155_relaxed.cif,1.000078,-0.6571490619702309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbY(MnCl4)2_gen_output0_spg_155_155_struct_000144_spg155_relaxed.cif,-1.9996971,RbY(MnCl4)2_gen_output0_spg_155_155_struct_000144_spg155,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_RbNaPd2_gen_output1_spg_59_59_struct_000036_spg59_relaxed.cif,-0.001274988,1.1186242740008092e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaPd2_gen_output1_spg_59_59_struct_000036_spg59_relaxed.cif,-0.10528687,RbNaPd2_gen_output1_spg_59_59_struct_000036_spg59,5.0,1.7320508075688772
CrystalFormer-alex20,formula_RbY2O4_gen_output0_spg_227_227_struct_000014_spg227_relaxed.cif,1.0005941,-1.2502596128828818e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbY2O4_gen_output0_spg_227_227_struct_000014_spg227_relaxed.cif,-3.0409963,RbY2O4_gen_output0_spg_227_227_struct_000014_spg227,4.0,1.3093073414159542
CrystalFormer-alex20,formula_RbIrO2_gen_output0_spg_154_154_struct_000010_spg154_relaxed.cif,0.9950141,-0.1183444152151295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbIrO2_gen_output0_spg_154_154_struct_000010_spg154_relaxed.cif,-1.4300758,RbIrO2_gen_output0_spg_154_154_struct_000010_spg154,2.0,1.224744871391589
CrystalFormer-alex20,formula_RbSrPrI6_gen_output0_spg_163_163_struct_000006_spg163_relaxed.cif,0.9962083,-5.2426121332998746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSrPrI6_gen_output0_spg_163_163_struct_000006_spg163_relaxed.cif,-1.808341,RbSrPrI6_gen_output0_spg_163_163_struct_000006_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbSmO2_gen_output0_spg_194_194_struct_000127_spg194_relaxed.cif,1.0000747,-8.665639070476572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSmO2_gen_output0_spg_194_194_struct_000127_spg194_relaxed.cif,-2.9553685,RbSmO2_gen_output0_spg_194_194_struct_000127_spg194,4.5,1.5
CrystalFormer-alex20,formula_RbCu(TeSe2)2_gen_output0_spg_121_121_struct_000156_spg121_relaxed.cif,0.9983444,-2.2231444656123265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCu(TeSe2)2_gen_output0_spg_121_121_struct_000156_spg121_relaxed.cif,-0.63718396,RbCu(TeSe2)2_gen_output0_spg_121_121_struct_000156_spg121,3.0,2.345207879911715
CrystalFormer-alex20,formula_RbOF2_gen_output0_spg_83_83_struct_000011_spg83_relaxed.cif,0.012804002,-19.667681667999013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbOF2_gen_output0_spg_83_83_struct_000011_spg83_relaxed.cif,-1.1576297,RbOF2_gen_output0_spg_83_83_struct_000011_spg83,3.75,2.0463381929681126
CrystalFormer-alex20,formula_RbFeRhCl6_gen_output2_spg_5_5_struct_000012_spg5_relaxed.cif,0.99620724,-0.075917101974961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbFeRhCl6_gen_output2_spg_5_5_struct_000012_spg5_relaxed.cif,-1.3262887,RbFeRhCl6_gen_output2_spg_5_5_struct_000012_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbNa(CeI4)2_gen_output0_spg_147_147_struct_000079_spg147_relaxed.cif,0.99940395,-0.3140289556941896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa(CeI4)2_gen_output0_spg_147_147_struct_000079_spg147_relaxed.cif,-1.5853846,RbNa(CeI4)2_gen_output0_spg_147_147_struct_000079_spg147,3.8333333333333335,2.034425935955617
CrystalFormer-alex20,formula_RbScAsO10_gen_output0_spg_105_105_struct_000001_spg105_relaxed.cif,0.99835455,-3.886350897272137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScAsO10_gen_output0_spg_105_105_struct_000001_spg105_relaxed.cif,-1.3703144,RbScAsO10_gen_output0_spg_105_105_struct_000001_spg105,2.0,1.9215378456610457
CrystalFormer-alex20,formula_RbTcS2_gen_output1_spg_160_160_struct_000064_spg160_relaxed.cif,0.998963,-1.4610718035525148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTcS2_gen_output1_spg_160_160_struct_000064_spg160_relaxed.cif,-1.0848807,RbTcS2_gen_output1_spg_160_160_struct_000064_spg160,4.5,1.5
CrystalFormer-alex20,formula_Sc2Al3Cu5_gen_output0_spg_72_72_struct_000011_spg72_relaxed.cif,-6.042421e-05,-1.3365118050880085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2Al3Cu5_gen_output0_spg_72_72_struct_000011_spg72_relaxed.cif,-0.3572165,Sc2Al3Cu5_gen_output0_spg_72_72_struct_000011_spg72,5.8,1.469693845669907
CrystalFormer-alex20,formula_RbHg2TePb_gen_output0_spg_119_119_struct_000190_spg119_relaxed.cif,-0.0014400892,-1.1061299631196646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg2TePb_gen_output0_spg_119_119_struct_000190_spg119_relaxed.cif,-0.30924475,RbHg2TePb_gen_output0_spg_119_119_struct_000190_spg119,6.8,1.469693845669907
CrystalFormer-alex20,formula_Sc(BIr)2_gen_output1_spg_70_70_struct_000012_spg70_relaxed.cif,0.00031726807,-3.541417900680841e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc(BIr)2_gen_output1_spg_70_70_struct_000012_spg70_relaxed.cif,-0.7227148,Sc(BIr)2_gen_output1_spg_70_70_struct_000012_spg70,6.8,5.6
CrystalFormer-alex20,formula_Sc(Al2Ni)4_gen_output2_spg_139_139_struct_000015_spg139_relaxed.cif,-9.678677e-05,-5.3280880365320434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc(Al2Ni)4_gen_output2_spg_139_139_struct_000015_spg139_relaxed.cif,-0.5529407,Sc(Al2Ni)4_gen_output2_spg_139_139_struct_000015_spg139,8.615384615384615,1.902971827208151
CrystalFormer-alex20,formula_RbAlGeO_gen_output0_spg_113_113_struct_000025_spg113_relaxed.cif,0.9886377,-8.5330537944341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlGeO_gen_output0_spg_113_113_struct_000025_spg113_relaxed.cif,-0.6225327,RbAlGeO_gen_output0_spg_113_113_struct_000025_spg113,1.75,1.299038105676658
CrystalFormer-alex20,formula_Sb2TeAsI4_gen_output1_spg_9_9_struct_000043_spg9_relaxed.cif,0.99977803,-0.3019308842462666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sb2TeAsI4_gen_output1_spg_9_9_struct_000043_spg9_relaxed.cif,-0.5007943,Sb2TeAsI4_gen_output1_spg_9_9_struct_000043_spg9,1.875,0.7806247497997998
CrystalFormer-alex20,formula_Sc2Al3(Sn2Pb)2_gen_output6_spg_2_2_struct_000042_spg2_relaxed.cif,0.0002426058,-0.7202166033710667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2Al3(Sn2Pb)2_gen_output6_spg_2_2_struct_000042_spg2_relaxed.cif,-0.24308515,Sc2Al3(Sn2Pb)2_gen_output6_spg_2_2_struct_000042_spg2,4.545454545454546,2.4629485789352845
CrystalFormer-alex20,formula_RbHO2_gen_output0_spg_20_20_struct_000005_spg20_relaxed.cif,-0.00017440319,-2.6719336578518374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHO2_gen_output0_spg_20_20_struct_000005_spg20_relaxed.cif,-0.4882885,RbHO2_gen_output0_spg_20_20_struct_000005_spg20,3.0,2.1213203435596424
CrystalFormer-alex20,formula_SbPtS2_gen_output0_spg_154_154_struct_000034_spg154_relaxed.cif,0.00023841858,-0.9732907008861575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbPtS2_gen_output0_spg_154_154_struct_000034_spg154_relaxed.cif,-0.71540534,SbPtS2_gen_output0_spg_154_154_struct_000034_spg154,3.5,0.5
CrystalFormer-alex20,formula_RbHo(MnBr4)2_gen_output0_spg_155_155_struct_000044_spg155_relaxed.cif,0.9994583,-0.2876757034582328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHo(MnBr4)2_gen_output0_spg_155_155_struct_000044_spg155_relaxed.cif,-1.6228245,RbHo(MnBr4)2_gen_output0_spg_155_155_struct_000044_spg155,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_RbSrYI2_gen_output0_spg_42_42_struct_000046_spg42_relaxed.cif,1.0005091,-1.2436461967549146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSrYI2_gen_output0_spg_42_42_struct_000046_spg42_relaxed.cif,-0.6481069,RbSrYI2_gen_output0_spg_42_42_struct_000046_spg42,4.0,0.0
CrystalFormer-alex20,formula_RbPd4_gen_output0_spg_87_87_struct_000081_spg87_relaxed.cif,-0.00059043616,-1.1219664686139274e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPd4_gen_output0_spg_87_87_struct_000081_spg87_relaxed.cif,0.090970755,RbPd4_gen_output0_spg_87_87_struct_000081_spg87,4.0,2.0
CrystalFormer-alex20,formula_RbTl3Cd_gen_output3_spg_127_127_struct_000022_spg127_relaxed.cif,-0.0020325966,-0.4578487696945796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTl3Cd_gen_output3_spg_127_127_struct_000022_spg127_relaxed.cif,-0.0968014,RbTl3Cd_gen_output3_spg_127_127_struct_000022_spg127,5.4,1.4966629547095764
CrystalFormer-alex20,formula_RbSmHg6_gen_output0_spg_200_200_struct_000028_spg200_relaxed.cif,-0.001211632,-0.778726308197863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSmHg6_gen_output0_spg_200_200_struct_000028_spg200_relaxed.cif,-0.307841,RbSmHg6_gen_output0_spg_200_200_struct_000028_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_RbMg2PdO4_gen_output0_spg_121_121_struct_000184_spg121_relaxed.cif,0.9969393,-1.6284062986977834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMg2PdO4_gen_output0_spg_121_121_struct_000184_spg121_relaxed.cif,-2.0487335,RbMg2PdO4_gen_output0_spg_121_121_struct_000184_spg121,3.5,0.5
CrystalFormer-alex20,formula_RbTb(TeO4)2_gen_output0_spg_147_147_struct_000017_spg147_relaxed.cif,0.99865913,-1.1056059198883057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTb(TeO4)2_gen_output0_spg_147_147_struct_000017_spg147_relaxed.cif,-2.0536993,RbTb(TeO4)2_gen_output0_spg_147_147_struct_000017_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_RbGeCl3_gen_output0_spg_33_33_struct_000060_spg33_relaxed.cif,1.0003198,-0.3641366942182056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGeCl3_gen_output0_spg_33_33_struct_000060_spg33_relaxed.cif,-1.7113007,RbGeCl3_gen_output0_spg_33_33_struct_000060_spg33,2.4,1.9595917942265422
CrystalFormer-alex20,formula_Re3Tc2Ir3W_gen_output1_spg_6_6_struct_000082_spg6_relaxed.cif,-0.0006303936,-0.7454208770069294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Re3Tc2Ir3W_gen_output1_spg_6_6_struct_000082_spg6_relaxed.cif,-0.241038,Re3Tc2Ir3W_gen_output1_spg_6_6_struct_000082_spg6,10.666666666666666,1.3333333333333333
CrystalFormer-alex20,formula_RbNa3Au_gen_output7_spg_221_221_struct_000026_spg221_relaxed.cif,-0.0012668632,1.3928982536423028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa3Au_gen_output7_spg_221_221_struct_000026_spg221_relaxed.cif,-0.21979669,RbNa3Au_gen_output7_spg_221_221_struct_000026_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_RbTb2Cl6_gen_output0_spg_162_162_struct_000073_spg162_relaxed.cif,1.0010829,-0.1722205482674055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTb2Cl6_gen_output0_spg_162_162_struct_000073_spg162_relaxed.cif,-2.6764526,RbTb2Cl6_gen_output0_spg_162_162_struct_000073_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbHg2GeO4_gen_output0_spg_121_121_struct_000087_spg121_relaxed.cif,0.99798465,-1.3132733799014682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg2GeO4_gen_output0_spg_121_121_struct_000087_spg121_relaxed.cif,-1.4095597,RbHg2GeO4_gen_output0_spg_121_121_struct_000087_spg121,3.0,2.345207879911715
CrystalFormer-alex20,formula_RbSrNpCl6_gen_output0_spg_163_163_struct_000102_spg163_relaxed.cif,1.0006616,-1.535943829533834e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSrNpCl6_gen_output0_spg_163_163_struct_000102_spg163_relaxed.cif,-2.4153485,RbSrNpCl6_gen_output0_spg_163_163_struct_000102_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbCu(OsO4)2_gen_output0_spg_147_147_struct_000084_spg147_relaxed.cif,0.993989,-0.9626165319512824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCu(OsO4)2_gen_output0_spg_147_147_struct_000084_spg147_relaxed.cif,-1.4479043,RbCu(OsO4)2_gen_output0_spg_147_147_struct_000084_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_RhSe_gen_output0_spg_131_131_struct_000036_spg131_relaxed.cif,-0.0031498559,-0.8662971184170972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RhSe_gen_output0_spg_131_131_struct_000036_spg131_relaxed.cif,-0.41406256,RhSe_gen_output0_spg_131_131_struct_000036_spg131,2.0,0.0
CrystalFormer-alex20,formula_RbTb(MnBr4)2_gen_output0_spg_155_155_struct_000147_spg155_relaxed.cif,0.99934316,-0.3131991066223831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTb(MnBr4)2_gen_output0_spg_155_155_struct_000147_spg155_relaxed.cif,-1.6255748,RbTb(MnBr4)2_gen_output0_spg_155_155_struct_000147_spg155,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_RbCuSiI_gen_output0_spg_173_173_struct_000015_spg173_relaxed.cif,0.99421966,-1.1115035241856468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCuSiI_gen_output0_spg_173_173_struct_000015_spg173_relaxed.cif,-0.42318735,RbCuSiI_gen_output0_spg_173_173_struct_000015_spg173,6.0,3.0
CrystalFormer-alex20,formula_RbZnSe2_gen_output0_spg_33_33_struct_000009_spg33_relaxed.cif,0.99817216,-1.2208654379851474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbZnSe2_gen_output0_spg_33_33_struct_000009_spg33_relaxed.cif,-0.9116155,RbZnSe2_gen_output0_spg_33_33_struct_000009_spg33,3.5,1.6583123951777
CrystalFormer-alex20,formula_RbNaCaI5_gen_output6_spg_15_15_struct_000051_spg15_relaxed.cif,0.9981009,-0.4513048693624679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaCaI5_gen_output6_spg_15_15_struct_000051_spg15_relaxed.cif,-1.4154801,RbNaCaI5_gen_output6_spg_15_15_struct_000051_spg15,3.125,1.5360257159305635
CrystalFormer-alex20,formula_RbNaCl4_gen_output0_spg_88_88_struct_000038_spg88_relaxed.cif,0.11249595,-5.865929016686053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaCl4_gen_output0_spg_88_88_struct_000038_spg88_relaxed.cif,-1.58494,RbNaCl4_gen_output0_spg_88_88_struct_000038_spg88,4.0,2.8284271247461903
CrystalFormer-alex20,formula_RbTe3Pb_gen_output0_spg_161_161_struct_000116_spg161_relaxed.cif,0.99775827,-0.0315255338375962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTe3Pb_gen_output0_spg_161_161_struct_000116_spg161_relaxed.cif,-0.6068523,RbTe3Pb_gen_output0_spg_161_161_struct_000116_spg161,4.2,2.4000000000000004
CrystalFormer-alex20,formula_RbLiSeBr5_gen_output3_spg_1_1_struct_000046_spg1_relaxed.cif,0.99694,-0.1327956869739578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiSeBr5_gen_output3_spg_1_1_struct_000046_spg1_relaxed.cif,-1.0940622,RbLiSeBr5_gen_output3_spg_1_1_struct_000046_spg1,2.875,1.165922381636102
CrystalFormer-alex20,formula_RbCaNiF6_gen_output0_spg_74_74_struct_000001_spg74_relaxed.cif,1.0000033,-2.138350495071709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCaNiF6_gen_output0_spg_74_74_struct_000001_spg74_relaxed.cif,-2.97621,RbCaNiF6_gen_output0_spg_74_74_struct_000001_spg74,2.7777777777777777,2.6573912762447556
CrystalFormer-alex20,formula_RbTbNiBr6_gen_output1_spg_5_5_struct_000006_spg5_relaxed.cif,0.9968518,-0.0397048246632667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTbNiBr6_gen_output1_spg_5_5_struct_000006_spg5_relaxed.cif,-1.6742423,RbTbNiBr6_gen_output1_spg_5_5_struct_000006_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbAlH_gen_output1_spg_4_4_struct_000013_spg4_relaxed.cif,0.9971491,-0.0222627285916481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlH_gen_output1_spg_4_4_struct_000013_spg4_relaxed.cif,-0.052703083,RbAlH_gen_output1_spg_4_4_struct_000013_spg4,1.6666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_RbNaIn6_gen_output3_spg_187_187_struct_000025_spg187_relaxed.cif,-0.002934467,-0.2579765331382808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaIn6_gen_output3_spg_187_187_struct_000025_spg187_relaxed.cif,-0.09366327,RbNaIn6_gen_output3_spg_187_187_struct_000025_spg187,7.5,2.598076211353316
CrystalFormer-alex20,formula_RbSrHgF6_gen_output1_spg_7_7_struct_000051_spg7_relaxed.cif,1.0000627,-0.7967667034921615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSrHgF6_gen_output1_spg_7_7_struct_000051_spg7_relaxed.cif,-2.7500536,RbSrHgF6_gen_output1_spg_7_7_struct_000051_spg7,3.111111111111111,2.3778816176702997
CrystalFormer-alex20,formula_RbNpO3_gen_output6_spg_221_221_struct_000058_spg221_relaxed.cif,0.0043251067,-4.895401666672088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNpO3_gen_output6_spg_221_221_struct_000058_spg221_relaxed.cif,-3.103697,RbNpO3_gen_output6_spg_221_221_struct_000058_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_RbIn2Hg8Bi_gen_output0_spg_147_147_struct_000108_spg147_relaxed.cif,-0.0018863939,-0.3686098069169682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbIn2Hg8Bi_gen_output0_spg_147_147_struct_000108_spg147_relaxed.cif,-0.06447278,RbIn2Hg8Bi_gen_output0_spg_147_147_struct_000108_spg147,5.333333333333333,2.0949675149960894
CrystalFormer-alex20,formula_RbNaP_gen_output0_spg_198_198_struct_000063_spg198_relaxed.cif,0.9907925,-4.146016596470507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaP_gen_output0_spg_198_198_struct_000063_spg198_relaxed.cif,-0.3982184,RbNaP_gen_output0_spg_198_198_struct_000063_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_RbGaS2_gen_output0_spg_33_33_struct_000054_spg33_relaxed.cif,0.99869955,-0.3260987206294636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGaS2_gen_output0_spg_33_33_struct_000054_spg33_relaxed.cif,-1.3262413,RbGaS2_gen_output0_spg_33_33_struct_000054_spg33,3.25,1.299038105676658
CrystalFormer-alex20,formula_RbAlI3_gen_output4_spg_14_14_struct_000049_spg14_relaxed.cif,0.997939,-5.1115157337090114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlI3_gen_output4_spg_14_14_struct_000049_spg14_relaxed.cif,-1.1302208,RbAlI3_gen_output4_spg_14_14_struct_000049_spg14,4.0,2.5298221281347035
CrystalFormer-alex20,formula_RbScF3_gen_output0_spg_161_161_struct_000096_spg161_relaxed.cif,1.0005869,-2.091093671438403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbScF3_gen_output0_spg_161_161_struct_000096_spg161_relaxed.cif,-3.462092,RbScF3_gen_output0_spg_161_161_struct_000096_spg161,4.8,3.9191835884530843
CrystalFormer-alex20,formula_RbY5Tl3_gen_output2_spg_193_193_struct_000078_spg193_relaxed.cif,-0.0015369691,-9.642463584179176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbY5Tl3_gen_output2_spg_193_193_struct_000078_spg193_relaxed.cif,-0.23838133,RbY5Tl3_gen_output2_spg_193_193_struct_000078_spg193,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_RbH3S2_gen_output0_spg_40_40_struct_000032_spg40_relaxed.cif,0.9989158,-6.832431161031977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbH3S2_gen_output0_spg_40_40_struct_000032_spg40_relaxed.cif,-0.7022064,RbH3S2_gen_output0_spg_40_40_struct_000032_spg40,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_RbSb2F6_gen_output6_spg_1_1_struct_000005_spg1_relaxed.cif,1.0004874,-0.7015895831408413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSb2F6_gen_output6_spg_1_1_struct_000005_spg1_relaxed.cif,-2.77709,RbSb2F6_gen_output6_spg_1_1_struct_000005_spg1,1.8888888888888888,1.286204100310025
CrystalFormer-alex20,formula_RbTbBe2F8_gen_output2_spg_148_148_struct_000035_spg148_relaxed.cif,0.99947476,-0.7637652384088379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTbBe2F8_gen_output2_spg_148_148_struct_000035_spg148_relaxed.cif,-3.8142757,RbTbBe2F8_gen_output2_spg_148_148_struct_000035_spg148,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_RbBaNa2_gen_output1_spg_44_44_struct_000074_spg44_relaxed.cif,-3.5874546e-05,-0.0168691509638329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBaNa2_gen_output1_spg_44_44_struct_000074_spg44_relaxed.cif,-0.058876902,RbBaNa2_gen_output1_spg_44_44_struct_000074_spg44,4.0,2.0
CrystalFormer-alex20,formula_RbCe2O3_gen_output0_spg_152_152_struct_000059_spg152_relaxed.cif,1.0004132,-2.268922430013786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCe2O3_gen_output0_spg_152_152_struct_000059_spg152_relaxed.cif,-2.9523046,RbCe2O3_gen_output0_spg_152_152_struct_000059_spg152,3.3333333333333335,0.7453559924999298
CrystalFormer-alex20,formula_RbNa(PS2)2_gen_output1_spg_5_5_struct_000066_spg5_relaxed.cif,0.9982022,-0.2006979397100827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa(PS2)2_gen_output1_spg_5_5_struct_000066_spg5_relaxed.cif,-1.0378331,RbNa(PS2)2_gen_output1_spg_5_5_struct_000066_spg5,2.0,1.224744871391589
CrystalFormer-alex20,formula_RbBaTl10_gen_output0_spg_47_47_struct_000016_spg47_relaxed.cif,0.00013398379,-0.3698244561170997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBaTl10_gen_output0_spg_47_47_struct_000016_spg47_relaxed.cif,-0.13642406,RbBaTl10_gen_output0_spg_47_47_struct_000016_spg47,6.666666666666667,0.7453559924999298
CrystalFormer-alex20,formula_Sc2Al3_gen_output15_spg_166_166_struct_000092_spg166_relaxed.cif,0.0001771748,-1.8905332430535242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2Al3_gen_output15_spg_166_166_struct_000092_spg166_relaxed.cif,-0.34831572,Sc2Al3_gen_output15_spg_166_166_struct_000092_spg166,8.4,2.9393876913398143
CrystalFormer-alex20,formula_RuS2_gen_output0_spg_205_205_struct_000005_spg205_relaxed.cif,1.000534,-1.138648300164012e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RuS2_gen_output0_spg_205_205_struct_000005_spg205_relaxed.cif,-0.82265234,RuS2_gen_output0_spg_205_205_struct_000005_spg205,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_RbAlF3_gen_output0_spg_40_40_struct_000022_spg40_relaxed.cif,1.0001714,-4.5940173357127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAlF3_gen_output0_spg_40_40_struct_000022_spg40_relaxed.cif,-3.1939468,RbAlF3_gen_output0_spg_40_40_struct_000022_spg40,2.6,2.244994432064365
CrystalFormer-alex20,formula_Rb7Sb(AuBr)2_gen_output0_spg_44_44_struct_000043_spg44_relaxed.cif,0.01052133,-0.0192977838346954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rb7Sb(AuBr)2_gen_output0_spg_44_44_struct_000043_spg44_relaxed.cif,-0.9171233,Rb7Sb(AuBr)2_gen_output0_spg_44_44_struct_000043_spg44,4.166666666666667,0.9860132971832694
CrystalFormer-alex20,formula_RbHg2Ge_gen_output0_spg_181_181_struct_000014_spg181_relaxed.cif,-0.00014027953,-1.3578239531657887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg2Ge_gen_output0_spg_181_181_struct_000014_spg181_relaxed.cif,-0.11750281,RbHg2Ge_gen_output0_spg_181_181_struct_000014_spg181,5.0,3.3166247903554
CrystalFormer-alex20,formula_Rb8Te5Se_gen_output1_spg_82_82_struct_000016_spg82_relaxed.cif,0.99821365,-1.964013922148152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Rb8Te5Se_gen_output1_spg_82_82_struct_000016_spg82_relaxed.cif,-0.9144225,Rb8Te5Se_gen_output1_spg_82_82_struct_000016_spg82,5.714285714285714,2.050385727772475
CrystalFormer-alex20,formula_RbGa2AuI8_gen_output0_spg_147_147_struct_000004_spg147_relaxed.cif,0.44344664,-0.0381262666103886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbGa2AuI8_gen_output0_spg_147_147_struct_000004_spg147_relaxed.cif,-0.77673185,RbGa2AuI8_gen_output0_spg_147_147_struct_000004_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_RbTbVF6_gen_output3_spg_5_5_struct_000016_spg5_relaxed.cif,0.0021285564,-0.0562753760465908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTbVF6_gen_output3_spg_5_5_struct_000016_spg5_relaxed.cif,-3.6055567,RbTbVF6_gen_output3_spg_5_5_struct_000016_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbCuWO5_gen_output1_spg_5_5_struct_000052_spg5_relaxed.cif,0.9976332,-2.7973090068317914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCuWO5_gen_output1_spg_5_5_struct_000052_spg5_relaxed.cif,-1.7150686,RbCuWO5_gen_output1_spg_5_5_struct_000052_spg5,2.75,1.6393596310755
CrystalFormer-alex20,formula_RbVCuCl6_gen_output0_spg_1_1_struct_000203_spg1_relaxed.cif,0.9987544,-0.0969830255242864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbVCuCl6_gen_output0_spg_1_1_struct_000203_spg1_relaxed.cif,-1.5907283,RbVCuCl6_gen_output0_spg_1_1_struct_000203_spg1,2.111111111111111,1.1967032904743342
CrystalFormer-alex20,formula_RbNpHgTe3_gen_output4_spg_63_63_struct_000031_spg63_relaxed.cif,0.9972018,-8.295495291302805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNpHgTe3_gen_output4_spg_63_63_struct_000031_spg63_relaxed.cif,-0.97115326,RbNpHgTe3_gen_output4_spg_63_63_struct_000031_spg63,4.0,2.516611478423583
CrystalFormer-alex20,formula_RbHoFeF6_gen_output1_spg_5_5_struct_000004_spg5_relaxed.cif,1.0009096,-0.0666281537972164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHoFeF6_gen_output1_spg_5_5_struct_000004_spg5_relaxed.cif,-3.4829137,RbHoFeF6_gen_output1_spg_5_5_struct_000004_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_RbNa2NdCl6_gen_output0_spg_146_146_struct_000106_spg146_relaxed.cif,1.0003655,-0.0190245434233131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNa2NdCl6_gen_output0_spg_146_146_struct_000106_spg146_relaxed.cif,-2.4107165,RbNa2NdCl6_gen_output0_spg_146_146_struct_000106_spg146,4.2,1.4696938456699067
CrystalFormer-alex20,formula_RbCdHg_gen_output9_spg_2_2_struct_000020_spg2_relaxed.cif,-0.0005701594,-5.828347569342341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCdHg_gen_output9_spg_2_2_struct_000020_spg2_relaxed.cif,-0.21192704,RbCdHg_gen_output9_spg_2_2_struct_000020_spg2,6.333333333333333,2.6246692913372702
CrystalFormer-alex20,formula_RbYF6_gen_output0_spg_200_200_struct_000062_spg200_relaxed.cif,1.0062984,-4.5677742436429005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYF6_gen_output0_spg_200_200_struct_000062_spg200_relaxed.cif,-2.9063096,RbYF6_gen_output0_spg_200_200_struct_000062_spg200,3.75,4.763139720814412
CrystalFormer-alex20,formula_RbNd(CO3)2_gen_output7_spg_15_15_struct_000005_spg15_relaxed.cif,0.9998604,-7.117436076272113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNd(CO3)2_gen_output7_spg_15_15_struct_000005_spg15_relaxed.cif,-2.5180795,RbNd(CO3)2_gen_output7_spg_15_15_struct_000005_spg15,2.8,2.7129319932501077
CrystalFormer-alex20,formula_RbNp2ScO9_gen_output0_spg_150_150_struct_000039_spg150_relaxed.cif,0.99845576,-11.271189697167166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNp2ScO9_gen_output0_spg_150_150_struct_000039_spg150_relaxed.cif,-1.6397223,RbNp2ScO9_gen_output0_spg_150_150_struct_000039_spg150,2.1538461538461537,1.8332885058173825
CrystalFormer-alex20,formula_RbAc2CrS4_gen_output6_spg_63_63_struct_000003_spg63_relaxed.cif,0.000234209,-4.7797023939764895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAc2CrS4_gen_output6_spg_63_63_struct_000003_spg63_relaxed.cif,-1.9411037,RbAc2CrS4_gen_output6_spg_63_63_struct_000003_spg63,3.75,2.0463381929681126
CrystalFormer-alex20,formula_RbSnHgPb2_gen_output1_spg_119_119_struct_000043_spg119_relaxed.cif,-0.0019579194,-0.1089727743907045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSnHgPb2_gen_output1_spg_119_119_struct_000043_spg119_relaxed.cif,-0.20190054,RbSnHgPb2_gen_output1_spg_119_119_struct_000043_spg119,7.2,5.418486873657627
CrystalFormer-alex20,formula_RbCu2HgCl6_gen_output3_spg_15_15_struct_000034_spg15_relaxed.cif,0.9981289,-9.407351954937625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCu2HgCl6_gen_output3_spg_15_15_struct_000034_spg15_relaxed.cif,-1.1688061,RbCu2HgCl6_gen_output3_spg_15_15_struct_000034_spg15,2.6,1.4966629547095764
CrystalFormer-alex20,formula_RbPd(CO3)2_gen_output4_spg_148_148_struct_000050_spg148_relaxed.cif,0.99656713,-0.2216476156096808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPd(CO3)2_gen_output4_spg_148_148_struct_000050_spg148_relaxed.cif,-1.6824503,RbPd(CO3)2_gen_output4_spg_148_148_struct_000050_spg148,2.4,1.9595917942265422
CrystalFormer-alex20,formula_Sc12AlCo6_gen_output0_spg_204_204_struct_000024_spg204_relaxed.cif,-0.00018251687,-2.42465805603059e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc12AlCo6_gen_output0_spg_204_204_struct_000024_spg204_relaxed.cif,-0.30558237,Sc12AlCo6_gen_output0_spg_204_204_struct_000024_spg204,1.5789473684210527,2.456265660963796
CrystalFormer-alex20,formula_RbMnAs_gen_output0_spg_194_194_struct_000183_spg194_relaxed.cif,-0.001654733,-8.889116408547425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMnAs_gen_output0_spg_194_194_struct_000183_spg194_relaxed.cif,-0.14042702,RbMnAs_gen_output0_spg_194_194_struct_000183_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_RbLi2YI6_gen_output0_spg_148_148_struct_000171_spg148_relaxed.cif,0.9979508,-9.325140800108225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLi2YI6_gen_output0_spg_148_148_struct_000171_spg148_relaxed.cif,-1.5310209,RbLi2YI6_gen_output0_spg_148_148_struct_000171_spg148,4.2,1.4696938456699067
CrystalFormer-alex20,formula_RbLiAlSb2_gen_output1_spg_119_119_struct_000042_spg119_relaxed.cif,-0.0010813922,-1.758094542781654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiAlSb2_gen_output1_spg_119_119_struct_000042_spg119_relaxed.cif,-0.49565786,RbLiAlSb2_gen_output1_spg_119_119_struct_000042_spg119,6.4,4.8
CrystalFormer-alex20,formula_RbPaCuTe4_gen_output0_spg_11_11_struct_000216_spg11_relaxed.cif,0.0016302206,-0.4116482118965851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPaCuTe4_gen_output0_spg_11_11_struct_000216_spg11_relaxed.cif,-1.0587674,RbPaCuTe4_gen_output0_spg_11_11_struct_000216_spg11,2.5714285714285716,1.9166296949998196
CrystalFormer-alex20,formula_RbVTe3Pb_gen_output3_spg_11_11_struct_000050_spg11_relaxed.cif,0.9978417,-5.831431361831728e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbVTe3Pb_gen_output3_spg_11_11_struct_000050_spg11_relaxed.cif,-0.76789474,RbVTe3Pb_gen_output3_spg_11_11_struct_000050_spg11,3.6666666666666665,2.211083193570267
CrystalFormer-alex20,formula_RbYAgI6_gen_output3_spg_1_1_struct_000013_spg1_relaxed.cif,0.99914634,-0.2249387161767603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbYAgI6_gen_output3_spg_1_1_struct_000013_spg1_relaxed.cif,-1.2667171,RbYAgI6_gen_output3_spg_1_1_struct_000013_spg1,2.4444444444444446,1.4229164972072998
CrystalFormer-alex20,formula_RbBrCl3_gen_output0_spg_11_11_struct_000297_spg11_relaxed.cif,1.0010018,-2.3652109845336327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbBrCl3_gen_output0_spg_11_11_struct_000297_spg11_relaxed.cif,-1.1045251,RbBrCl3_gen_output0_spg_11_11_struct_000297_spg11,2.2,0.39999999999999997
CrystalFormer-alex20,formula_SbTeAsI5_gen_output0_spg_9_9_struct_000082_spg9_relaxed.cif,0.998526,-0.8910759096057072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbTeAsI5_gen_output0_spg_9_9_struct_000082_spg9_relaxed.cif,-0.47475627,SbTeAsI5_gen_output0_spg_9_9_struct_000082_spg9,1.75,0.82915619758885
CrystalFormer-alex20,formula_RbCu2PdCl6_gen_output3_spg_15_15_struct_000022_spg15_relaxed.cif,0.99964213,-1.1405109586515405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCu2PdCl6_gen_output3_spg_15_15_struct_000022_spg15_relaxed.cif,-1.1820728,RbCu2PdCl6_gen_output3_spg_15_15_struct_000022_spg15,3.2,1.8330302779823362
CrystalFormer-alex20,formula_ReRh2W_gen_output1_spg_44_44_struct_000080_spg44_relaxed.cif,-0.0010941066,-2.506268085974171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReRh2W_gen_output1_spg_44_44_struct_000080_spg44_relaxed.cif,-0.23882239,ReRh2W_gen_output1_spg_44_44_struct_000080_spg44,12.0,0.0
CrystalFormer-alex20,formula_RbSm(SO4)2_gen_output4_spg_148_148_struct_000016_spg148_relaxed.cif,1.0000895,-0.9082746727955134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSm(SO4)2_gen_output4_spg_148_148_struct_000016_spg148_relaxed.cif,-2.5136583,RbSm(SO4)2_gen_output4_spg_148_148_struct_000016_spg148,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_RbMgS2_gen_output1_spg_186_186_struct_000094_spg186_relaxed.cif,1.0004312,-2.164770040376822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbMgS2_gen_output1_spg_186_186_struct_000094_spg186_relaxed.cif,-1.433177,RbMgS2_gen_output1_spg_186_186_struct_000094_spg186,3.0,1.224744871391589
CrystalFormer-alex20,formula_RbHBr3_gen_output0_spg_4_4_struct_000050_spg4_relaxed.cif,0.996997,-0.6938076245549917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHBr3_gen_output0_spg_4_4_struct_000050_spg4_relaxed.cif,-1.1872287,RbHBr3_gen_output0_spg_4_4_struct_000050_spg4,2.4,2.8
CrystalFormer-alex20,formula_RbNaBeCl4_gen_output0_spg_11_11_struct_000134_spg11_relaxed.cif,0.9993783,-0.6812769036601332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaBeCl4_gen_output0_spg_11_11_struct_000134_spg11_relaxed.cif,-2.0824468,RbNaBeCl4_gen_output0_spg_11_11_struct_000134_spg11,3.142857142857143,2.6954231805876008
CrystalFormer-alex20,formula_RbTePb_gen_output2_spg_186_186_struct_000053_spg186_relaxed.cif,0.9971318,-0.3169008545205571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTePb_gen_output2_spg_186_186_struct_000053_spg186_relaxed.cif,-0.67696524,RbTePb_gen_output2_spg_186_186_struct_000053_spg186,6.0,4.242640687119285
CrystalFormer-alex20,formula_RbSb2F5_gen_output2_spg_1_1_struct_000017_spg1_relaxed.cif,1.0010293,-0.5358290935890953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSb2F5_gen_output2_spg_1_1_struct_000017_spg1_relaxed.cif,-2.6788645,RbSb2F5_gen_output2_spg_1_1_struct_000017_spg1,2.125,1.899835519196333
CrystalFormer-alex20,formula_RbSr(ZnCl4)2_gen_output0_spg_147_147_struct_000007_spg147_relaxed.cif,0.99802005,-0.8945467893278383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSr(ZnCl4)2_gen_output0_spg_147_147_struct_000007_spg147_relaxed.cif,-1.9849982,RbSr(ZnCl4)2_gen_output0_spg_147_147_struct_000007_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_RbAgCl3_gen_output1_spg_221_221_struct_000084_spg221_relaxed.cif,-0.0007664822,-1.8840465149476584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAgCl3_gen_output1_spg_221_221_struct_000084_spg221_relaxed.cif,-1.422001,RbAgCl3_gen_output1_spg_221_221_struct_000084_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_RbCuTe2_gen_output0_spg_122_122_struct_000147_spg122_relaxed.cif,0.99830484,-0.0089490005461097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCuTe2_gen_output0_spg_122_122_struct_000147_spg122_relaxed.cif,-0.48696688,RbCuTe2_gen_output0_spg_122_122_struct_000147_spg122,4.5,3.278719262151
CrystalFormer-alex20,formula_RbAs3Pt_gen_output0_spg_109_109_struct_000209_spg109_relaxed.cif,0.0005909689,-3.126317524863937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbAs3Pt_gen_output0_spg_109_109_struct_000209_spg109_relaxed.cif,-0.30793667,RbAs3Pt_gen_output0_spg_109_109_struct_000209_spg109,4.4,3.8781438859330635
CrystalFormer-alex20,formula_RbPa2HgTe5_gen_output1_spg_140_140_struct_000053_spg140_relaxed.cif,-0.00021871552,-0.7620743217909798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbPa2HgTe5_gen_output1_spg_140_140_struct_000053_spg140_relaxed.cif,-1.1030339,RbPa2HgTe5_gen_output1_spg_140_140_struct_000053_spg140,5.777777777777778,2.739739556875101
CrystalFormer-alex20,formula_RbLiGaSe3_gen_output0_spg_9_9_struct_000037_spg9_relaxed.cif,0.9968277,-1.7486074018950382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbLiGaSe3_gen_output0_spg_9_9_struct_000037_spg9_relaxed.cif,-1.1296909,RbLiGaSe3_gen_output0_spg_9_9_struct_000037_spg9,3.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_RhW2_gen_output6_spg_129_129_struct_000056_spg129_relaxed.cif,-0.0013579912,-2.4527642454716574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RhW2_gen_output6_spg_129_129_struct_000056_spg129_relaxed.cif,-0.08183404,RhW2_gen_output6_spg_129_129_struct_000056_spg129,7.0,2.160246899469287
CrystalFormer-alex20,formula_RbNpVF6_gen_output4_spg_74_74_struct_000011_spg74_relaxed.cif,1.0013293,-1.204144975379568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNpVF6_gen_output4_spg_74_74_struct_000011_spg74_relaxed.cif,-3.353503,RbNpVF6_gen_output4_spg_74_74_struct_000011_spg74,2.7777777777777777,1.7497795275581802
CrystalFormer-alex20,formula_RbHg3Pt_gen_output4_spg_221_221_struct_000041_spg221_relaxed.cif,-0.0013469532,7.512955917504637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbHg3Pt_gen_output4_spg_221_221_struct_000041_spg221_relaxed.cif,-0.24273586,RbHg3Pt_gen_output4_spg_221_221_struct_000041_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_RbY3I4_gen_output0_spg_215_215_struct_000034_spg215_relaxed.cif,0.99832046,-1.1102875670258389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbY3I4_gen_output0_spg_215_215_struct_000034_spg215_relaxed.cif,-0.8498813,RbY3I4_gen_output0_spg_215_215_struct_000034_spg215,4.75,1.984313483298443
CrystalFormer-alex20,formula_RbCuTeO4_gen_output0_spg_82_82_struct_000083_spg82_relaxed.cif,0.76395607,-0.5724938341357003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCuTeO4_gen_output0_spg_82_82_struct_000083_spg82_relaxed.cif,-1.4265827,RbCuTeO4_gen_output0_spg_82_82_struct_000083_spg82,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Sc(PPd2)2_gen_output1_spg_136_136_struct_000051_spg136_relaxed.cif,-0.00033470243,-1.9236506543350645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc(PPd2)2_gen_output1_spg_136_136_struct_000051_spg136_relaxed.cif,-0.76301587,Sc(PPd2)2_gen_output1_spg_136_136_struct_000051_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_Sb12Ir4Pb_gen_output0_spg_204_204_struct_000044_spg204_relaxed.cif,0.0011217296,8.895622349551412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sb12Ir4Pb_gen_output0_spg_204_204_struct_000044_spg204_relaxed.cif,-0.40108788,Sb12Ir4Pb_gen_output0_spg_204_204_struct_000044_spg204,4.235294117647059,2.3143900674007063
CrystalFormer-alex20,formula_RbTl2BrCl6_gen_output2_spg_1_1_struct_000019_spg1_relaxed.cif,1.0009847,-0.2693585513242097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTl2BrCl6_gen_output2_spg_1_1_struct_000019_spg1_relaxed.cif,-1.1903459,RbTl2BrCl6_gen_output2_spg_1_1_struct_000019_spg1,2.1,1.374772708486752
CrystalFormer-alex20,formula_Sc2Al5Au3_gen_output0_spg_36_36_struct_000014_spg36_relaxed.cif,0.00046627223,-2.434544047901522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2Al5Au3_gen_output0_spg_36_36_struct_000014_spg36_relaxed.cif,-0.63816065,Sc2Al5Au3_gen_output0_spg_36_36_struct_000014_spg36,5.7,2.6851443164195103
CrystalFormer-alex20,formula_Sc(Ga2Pt3)2_gen_output3_spg_187_187_struct_000020_spg187_relaxed.cif,-0.0013178363,-1.0687386424190253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc(Ga2Pt3)2_gen_output3_spg_187_187_struct_000020_spg187_relaxed.cif,-0.73025405,Sc(Ga2Pt3)2_gen_output3_spg_187_187_struct_000020_spg187,6.0,2.335496832484569
CrystalFormer-alex20,formula_RbNaSr2Cl6_gen_output0_spg_146_146_struct_000023_spg146_relaxed.cif,1.0008522,-0.0465416819177814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaSr2Cl6_gen_output0_spg_146_146_struct_000023_spg146_relaxed.cif,-2.5804203,RbNaSr2Cl6_gen_output0_spg_146_146_struct_000023_spg146,3.9,1.374772708486752
CrystalFormer-alex20,formula_RbNaAu10_gen_output0_spg_47_47_struct_000013_spg47_relaxed.cif,-0.0013307333,-7.757412923092718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbNaAu10_gen_output0_spg_47_47_struct_000013_spg47_relaxed.cif,-0.16189721,RbNaAu10_gen_output0_spg_47_47_struct_000013_spg47,8.0,3.1622776601683795
CrystalFormer-alex20,formula_SbAsBr3_gen_output8_spg_2_2_struct_000054_spg2_relaxed.cif,0.9982463,-0.0311271331240821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_SbAsBr3_gen_output8_spg_2_2_struct_000054_spg2_relaxed.cif,-0.62945145,SbAsBr3_gen_output8_spg_2_2_struct_000054_spg2,1.6,0.8
CrystalFormer-alex20,formula_RbTl2As_gen_output0_spg_19_19_struct_000031_spg19_relaxed.cif,0.0012832731,-0.0196777270684875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTl2As_gen_output0_spg_19_19_struct_000031_spg19_relaxed.cif,-0.257688,RbTl2As_gen_output0_spg_19_19_struct_000031_spg19,3.5,1.6583123951777
CrystalFormer-alex20,formula_RbSrHoF6_gen_output0_spg_163_163_struct_000106_spg163_relaxed.cif,0.9993311,-2.045064522849366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbSrHoF6_gen_output0_spg_163_163_struct_000106_spg163_relaxed.cif,-4.033141,RbSrHoF6_gen_output0_spg_163_163_struct_000106_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_Sc2AlAu_gen_output5_spg_216_216_struct_000026_spg216_relaxed.cif,-0.00046335906,-1.3998639011529894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_Sc2AlAu_gen_output5_spg_216_216_struct_000026_spg216_relaxed.cif,-0.672745,Sc2AlAu_gen_output5_spg_216_216_struct_000026_spg216,8.0,0.0
CrystalFormer-alex20,formula_ReMo2W5_gen_output0_spg_42_42_struct_000002_spg42_relaxed.cif,-0.00074521825,-9.824498591917521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_ReMo2W5_gen_output0_spg_42_42_struct_000002_spg42_relaxed.cif,-0.045319363,ReMo2W5_gen_output0_spg_42_42_struct_000002_spg42,8.0,0.0
CrystalFormer-alex20,formula_S_gen_output0_spg_220_220_struct_000093_spg220_relaxed.cif,0.002964951,-11.466830883304157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_S_gen_output0_spg_220_220_struct_000093_spg220_relaxed.cif,-0.3661477,S_gen_output0_spg_220_220_struct_000093_spg220,3.0,0.0
CrystalFormer-alex20,formula_RbCaMoF6_gen_output3_spg_74_74_struct_000002_spg74_relaxed.cif,1.0003335,-1.2634926494938106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbCaMoF6_gen_output3_spg_74_74_struct_000002_spg74_relaxed.cif,-3.3800712,RbCaMoF6_gen_output3_spg_74_74_struct_000002_spg74,2.7777777777777777,1.7497795275581802
CrystalFormer-alex20,formula_RbZnH4_gen_output0_spg_88_88_struct_000062_spg88_relaxed.cif,0.9973706,-17.25905695935639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbZnH4_gen_output0_spg_88_88_struct_000062_spg88_relaxed.cif,-0.23949724,RbZnH4_gen_output0_spg_88_88_struct_000062_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_RbIrI4_gen_output0_spg_112_112_struct_000006_spg112_relaxed.cif,0.99825406,-0.4933586858963452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbIrI4_gen_output0_spg_112_112_struct_000006_spg112_relaxed.cif,-0.79074204,RbIrI4_gen_output0_spg_112_112_struct_000006_spg112,2.0,1.4142135623730951
CrystalFormer-alex20,formula_RbTlO2_gen_output0_spg_33_33_struct_000017_spg33_relaxed.cif,0.9984473,-0.0305968462622205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part2/formula_RbTlO2_gen_output0_spg_33_33_struct_000017_spg33_relaxed.cif,-1.2983781,RbTlO2_gen_output0_spg_33_33_struct_000017_spg33,3.5,1.6583123951777
CrystalFormer-alex20,formula_Li4Zn2HS2_gen_output0_spg_6_6_struct_000094_spg6_relaxed.cif,-0.0015563592,-1.865739224660645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Zn2HS2_gen_output0_spg_6_6_struct_000094_spg6_relaxed.cif,-0.89012337,Li4Zn2HS2_gen_output0_spg_6_6_struct_000094_spg6,3.5555555555555554,1.892154040658489
CrystalFormer-alex20,formula_Li2LaScF12_gen_output0_spg_100_100_struct_000000_spg100_relaxed.cif,1.0018828,-3.318201882908876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2LaScF12_gen_output0_spg_100_100_struct_000000_spg100_relaxed.cif,-3.0866334,Li2LaScF12_gen_output0_spg_100_100_struct_000000_spg100,2.5,2.29128784747792
CrystalFormer-alex20,formula_Li2GaF4_gen_output0_spg_88_88_struct_000044_spg88_relaxed.cif,0.99935997,-6.653320741853215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GaF4_gen_output0_spg_88_88_struct_000044_spg88_relaxed.cif,-3.0406945,Li2GaF4_gen_output0_spg_88_88_struct_000044_spg88,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Li2ScPd3_gen_output0_spg_183_183_struct_000000_spg183_relaxed.cif,-0.0008561723,-1.8873487264668307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2ScPd3_gen_output0_spg_183_183_struct_000000_spg183_relaxed.cif,-0.7151059,Li2ScPd3_gen_output0_spg_183_183_struct_000000_spg183,8.0,2.0
CrystalFormer-alex20,formula_Li3LuPd2_gen_output1_spg_26_26_struct_000019_spg26_relaxed.cif,-0.0027195327,-0.0257357441357395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3LuPd2_gen_output1_spg_26_26_struct_000019_spg26_relaxed.cif,-0.5256051,Li3LuPd2_gen_output1_spg_26_26_struct_000019_spg26,7.0,1.632993161855452
CrystalFormer-alex20,formula_Li3CuO6_gen_output2_spg_14_14_struct_000064_spg14_relaxed.cif,0.9975189,-1.4736824883080255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3CuO6_gen_output2_spg_14_14_struct_000064_spg14_relaxed.cif,-1.2164226,Li3CuO6_gen_output2_spg_14_14_struct_000064_spg14,2.2,1.2489995996796797
CrystalFormer-alex20,formula_Li2Zn3(In3Sn)2_gen_output0_spg_42_42_struct_000060_spg42_relaxed.cif,-0.0004765764,-0.7981962181380744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Zn3(In3Sn)2_gen_output0_spg_42_42_struct_000060_spg42_relaxed.cif,-0.090145595,Li2Zn3(In3Sn)2_gen_output0_spg_42_42_struct_000060_spg42,4.153846153846154,3.008862648555068
CrystalFormer-alex20,formula_LiCdGaHg2_gen_output1_spg_44_44_struct_000089_spg44_relaxed.cif,-0.0032370016,-0.4632813385005969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCdGaHg2_gen_output1_spg_44_44_struct_000089_spg44_relaxed.cif,-0.16020659,LiCdGaHg2_gen_output1_spg_44_44_struct_000089_spg44,7.6,1.854723699099141
CrystalFormer-alex20,formula_LiAcRh_gen_output1_spg_129_129_struct_000076_spg129_relaxed.cif,-0.0011230856,-1.3193345848181949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAcRh_gen_output1_spg_129_129_struct_000076_spg129_relaxed.cif,-0.44573525,LiAcRh_gen_output1_spg_129_129_struct_000076_spg129,7.0,1.4142135623730951
CrystalFormer-alex20,formula_Li6Mg7Hg6_gen_output2_spg_148_148_struct_000063_spg148_relaxed.cif,-0.0033183098,-1.5589354423338785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6Mg7Hg6_gen_output2_spg_148_148_struct_000063_spg148_relaxed.cif,-0.25324234,Li6Mg7Hg6_gen_output2_spg_148_148_struct_000063_spg148,8.842105263157896,1.8140724146962195
CrystalFormer-alex20,formula_LiCd4Pd5_gen_output1_spg_47_47_struct_000003_spg47_relaxed.cif,-0.0015906207,-0.2562747518805996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCd4Pd5_gen_output1_spg_47_47_struct_000003_spg47_relaxed.cif,-0.41022104,LiCd4Pd5_gen_output1_spg_47_47_struct_000003_spg47,9.6,0.4898979485566356
CrystalFormer-alex20,formula_LiAc3FeTc_gen_output1_spg_4_4_struct_000032_spg4_relaxed.cif,-8.803606e-05,-0.1719563797556643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAc3FeTc_gen_output1_spg_4_4_struct_000032_spg4_relaxed.cif,0.06507245,LiAc3FeTc_gen_output1_spg_4_4_struct_000032_spg4,1.8333333333333333,1.0671873729054748
CrystalFormer-alex20,formula_Li5Ni2Rh_gen_output2_spg_65_65_struct_000074_spg65_relaxed.cif,-0.00095035136,-1.3112908008132258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Ni2Rh_gen_output2_spg_65_65_struct_000074_spg65_relaxed.cif,-0.06705232,Li5Ni2Rh_gen_output2_spg_65_65_struct_000074_spg65,9.75,0.4330127018922193
CrystalFormer-alex20,formula_Li2Cu7SiO8_gen_output0_spg_81_81_struct_000002_spg81_relaxed.cif,0.9925796,-0.0621405368962056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Cu7SiO8_gen_output0_spg_81_81_struct_000002_spg81_relaxed.cif,-1.3851014,Li2Cu7SiO8_gen_output0_spg_81_81_struct_000002_spg81,2.4444444444444446,1.0657403385139377
CrystalFormer-alex20,formula_Li2CrTeO5_gen_output1_spg_7_7_struct_000042_spg7_relaxed.cif,0.9973986,-0.1955071979626767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2CrTeO5_gen_output1_spg_7_7_struct_000042_spg7_relaxed.cif,-1.7211417,Li2CrTeO5_gen_output1_spg_7_7_struct_000042_spg7,3.0,1.247219128924647
CrystalFormer-alex20,formula_Li3Tl2_gen_output0_spg_213_213_struct_000003_spg213_relaxed.cif,0.99520636,-2.0877220624547483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Tl2_gen_output0_spg_213_213_struct_000003_spg213_relaxed.cif,-0.5295992,Li3Tl2_gen_output0_spg_213_213_struct_000003_spg213,3.6,1.9595917942265426
CrystalFormer-alex20,formula_Li5(CdHg)4_gen_output1_spg_87_87_struct_000048_spg87_relaxed.cif,-0.0044092983,-4.7187702130882806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5(CdHg)4_gen_output1_spg_87_87_struct_000048_spg87_relaxed.cif,-0.23947838,Li5(CdHg)4_gen_output1_spg_87_87_struct_000048_spg87,7.384615384615385,3.6698032128850957
CrystalFormer-alex20,formula_Li3MnNiO5_gen_output0_spg_31_31_struct_000096_spg31_relaxed.cif,0.99792767,-1.4797444992039546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3MnNiO5_gen_output0_spg_31_31_struct_000096_spg31_relaxed.cif,-1.6186988,Li3MnNiO5_gen_output0_spg_31_31_struct_000096_spg31,3.9,1.5132745950421558
CrystalFormer-alex20,formula_LiAcV2GaO9_gen_output1_spg_1_1_struct_000086_spg1_relaxed.cif,1.0005448,-0.8274770222600977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAcV2GaO9_gen_output1_spg_1_1_struct_000086_spg1_relaxed.cif,-2.4879346,LiAcV2GaO9_gen_output1_spg_1_1_struct_000086_spg1,2.2857142857142856,1.4846149779161806
CrystalFormer-alex20,formula_Li2Mg2Al_gen_output0_spg_3_3_struct_000018_spg3_relaxed.cif,-0.00013771653,-9.59475502242148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg2Al_gen_output0_spg_3_3_struct_000018_spg3_relaxed.cif,-0.009591907,Li2Mg2Al_gen_output0_spg_3_3_struct_000018_spg3,6.4,4.409081537009721
CrystalFormer-alex20,formula_Li3SiTe4_gen_output0_spg_215_215_struct_000024_spg215_relaxed.cif,0.9989387,-1.769883905102655e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3SiTe4_gen_output0_spg_215_215_struct_000024_spg215_relaxed.cif,-0.8775313,Li3SiTe4_gen_output0_spg_215_215_struct_000024_spg215,2.5,1.5
CrystalFormer-alex20,formula_Li4Np(HI3)4_gen_output0_spg_100_100_struct_000015_spg100_relaxed.cif,1.000001,-0.0847435040994194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Np(HI3)4_gen_output0_spg_100_100_struct_000015_spg100_relaxed.cif,-1.0223521,Li4Np(HI3)4_gen_output0_spg_100_100_struct_000015_spg100,1.7142857142857142,0.9331389496316868
CrystalFormer-alex20,formula_Li2PtCl6_gen_output0_spg_162_162_struct_000035_spg162_relaxed.cif,1.0011772,7.89070875710831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PtCl6_gen_output0_spg_162_162_struct_000035_spg162_relaxed.cif,-1.4722422,Li2PtCl6_gen_output0_spg_162_162_struct_000035_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Li5TlIn2_gen_output6_spg_139_139_struct_000056_spg139_relaxed.cif,-0.0027942136,-1.6353365882983793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5TlIn2_gen_output6_spg_139_139_struct_000056_spg139_relaxed.cif,-0.25092083,Li5TlIn2_gen_output6_spg_139_139_struct_000056_spg139,8.0,0.0
CrystalFormer-alex20,formula_Li8MgAl6_gen_output3_spg_148_148_struct_000084_spg148_relaxed.cif,-0.0022481717,-1.6701016210094453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li8MgAl6_gen_output3_spg_148_148_struct_000084_spg148_relaxed.cif,-0.1503405,Li8MgAl6_gen_output3_spg_148_148_struct_000084_spg148,6.0,2.6832815729997477
CrystalFormer-alex20,formula_Li2PtCl4_gen_output2_spg_141_141_struct_000044_spg141_relaxed.cif,0.999884,-1.6361364993831804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PtCl4_gen_output2_spg_141_141_struct_000044_spg141_relaxed.cif,-1.4789171,Li2PtCl4_gen_output2_spg_141_141_struct_000044_spg141,4.0,1.3093073414159542
CrystalFormer-alex20,formula_Li8GaSn2_gen_output17_spg_12_12_struct_000047_spg12_relaxed.cif,-0.00091778487,-2.409942956808637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li8GaSn2_gen_output17_spg_12_12_struct_000047_spg12_relaxed.cif,-0.32299477,Li8GaSn2_gen_output17_spg_12_12_struct_000047_spg12,7.090909090909091,1.8807418968706546
CrystalFormer-alex20,formula_LiAg2SnCl5_gen_output2_spg_36_36_struct_000033_spg36_relaxed.cif,1.002433,-1.1364632300739368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAg2SnCl5_gen_output2_spg_36_36_struct_000033_spg36_relaxed.cif,-1.1919806,LiAg2SnCl5_gen_output2_spg_36_36_struct_000033_spg36,3.6666666666666665,1.4907119849998596
CrystalFormer-alex20,formula_Li2Mg5Hg2_gen_output0_spg_12_12_struct_000264_spg12_relaxed.cif,-0.0009901188,-2.6556729554697527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg5Hg2_gen_output0_spg_12_12_struct_000264_spg12_relaxed.cif,-0.19114065,Li2Mg5Hg2_gen_output0_spg_12_12_struct_000264_spg12,8.0,0.6666666666666666
CrystalFormer-alex20,formula_Li3Sn4Pd3_gen_output0_spg_220_220_struct_000045_spg220_relaxed.cif,0.0017509982,-0.9303575822809655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Sn4Pd3_gen_output0_spg_220_220_struct_000045_spg220_relaxed.cif,-0.54400164,Li3Sn4Pd3_gen_output0_spg_220_220_struct_000045_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Li4Al2Tl_gen_output0_spg_43_43_struct_000058_spg43_relaxed.cif,-0.0031693205,-2.539761533275516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Al2Tl_gen_output0_spg_43_43_struct_000058_spg43_relaxed.cif,-0.1789322,Li4Al2Tl_gen_output0_spg_43_43_struct_000058_spg43,9.428571428571429,1.0497813183356477
CrystalFormer-alex20,formula_LiAl4Cu2PdAu5_gen_output0_spg_156_156_struct_000077_spg156_relaxed.cif,0.00021680444,-0.8742051338678688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl4Cu2PdAu5_gen_output0_spg_156_156_struct_000077_spg156_relaxed.cif,-0.39517796,LiAl4Cu2PdAu5_gen_output0_spg_156_156_struct_000077_spg156,6.846153846153846,1.166596222161777
CrystalFormer-alex20,formula_Li4Mn(Fe2O5)2_gen_output3_spg_8_8_struct_000068_spg8_relaxed.cif,-0.00026692823,-1.6776995848180145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Mn(Fe2O5)2_gen_output3_spg_8_8_struct_000068_spg8_relaxed.cif,-1.8238758,Li4Mn(Fe2O5)2_gen_output3_spg_8_8_struct_000068_spg8,2.9473684210526314,1.0989796325169001
CrystalFormer-alex20,formula_LiCeSmDyS4_gen_output1_spg_10_10_struct_000051_spg10_relaxed.cif,-0.00055041164,-1.647966903330099e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCeSmDyS4_gen_output1_spg_10_10_struct_000051_spg10_relaxed.cif,-2.21644,LiCeSmDyS4_gen_output1_spg_10_10_struct_000051_spg10,6.0,0.0
CrystalFormer-alex20,formula_LiAlN2_gen_output0_spg_122_122_struct_000236_spg122_relaxed.cif,0.99472594,-4.642711123248605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlN2_gen_output0_spg_122_122_struct_000236_spg122_relaxed.cif,-0.56757843,LiAlN2_gen_output0_spg_122_122_struct_000236_spg122,3.0,1.0
CrystalFormer-alex20,formula_Li6Cu2Rh_gen_output0_spg_69_69_struct_000059_spg69_relaxed.cif,-0.0020972341,-3.110464041775219e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6Cu2Rh_gen_output0_spg_69_69_struct_000059_spg69_relaxed.cif,-0.058796138,Li6Cu2Rh_gen_output0_spg_69_69_struct_000059_spg69,9.333333333333334,1.885618083164127
CrystalFormer-alex20,formula_Li2GaF6_gen_output1_spg_136_136_struct_000009_spg136_relaxed.cif,1.0014054,-0.0074624368021924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GaF6_gen_output1_spg_136_136_struct_000009_spg136_relaxed.cif,-2.929511,Li2GaF6_gen_output1_spg_136_136_struct_000009_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Li4Mn(NiO3)2_gen_output2_spg_6_6_struct_000009_spg6_relaxed.cif,5.8360398e-05,-2.8132840281952403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Mn(NiO3)2_gen_output2_spg_6_6_struct_000009_spg6_relaxed.cif,-1.7199371,Li4Mn(NiO3)2_gen_output2_spg_6_6_struct_000009_spg6,4.538461538461538,0.8426500884694864
CrystalFormer-alex20,formula_Li7Mg5_gen_output1_spg_38_38_struct_000095_spg38_relaxed.cif,-0.0014331527,-6.251251053115995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li7Mg5_gen_output1_spg_38_38_struct_000095_spg38_relaxed.cif,0.00053304434,Li7Mg5_gen_output1_spg_38_38_struct_000095_spg38,8.0,2.886751345948129
CrystalFormer-alex20,formula_Li3AuSe4_gen_output0_spg_215_215_struct_000019_spg215_relaxed.cif,0.9989202,-0.3728385409318107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3AuSe4_gen_output0_spg_215_215_struct_000019_spg215_relaxed.cif,-1.0487008,Li3AuSe4_gen_output0_spg_215_215_struct_000019_spg215,4.0,0.0
CrystalFormer-alex20,formula_LiAc4(OsN4)3_gen_output0_spg_229_229_struct_000085_spg229_relaxed.cif,-0.0009686537,-5.7222687830700485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAc4(OsN4)3_gen_output0_spg_229_229_struct_000085_spg229_relaxed.cif,-0.64149415,LiAc4(OsN4)3_gen_output0_spg_229_229_struct_000085_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_Li2SmGaCl6_gen_output0_spg_146_146_struct_000169_spg146_relaxed.cif,0.9998803,-0.0895357167093451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SmGaCl6_gen_output0_spg_146_146_struct_000169_spg146_relaxed.cif,-2.16274,Li2SmGaCl6_gen_output0_spg_146_146_struct_000169_spg146,3.3,1.4177446878757827
CrystalFormer-alex20,formula_Li2Dy2ThMg5_gen_output0_spg_127_127_struct_000122_spg127_relaxed.cif,0.00052281097,-5.3857808846445785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Dy2ThMg5_gen_output0_spg_127_127_struct_000122_spg127_relaxed.cif,-0.02930595,Li2Dy2ThMg5_gen_output0_spg_127_127_struct_000122_spg127,5.2,1.9390719429665315
CrystalFormer-alex20,formula_Li3(AlGe)4_gen_output2_spg_71_71_struct_000087_spg71_relaxed.cif,0.00036694482,-3.1138263491643805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3(AlGe)4_gen_output2_spg_71_71_struct_000087_spg71_relaxed.cif,-0.17161818,Li3(AlGe)4_gen_output2_spg_71_71_struct_000087_spg71,5.636363636363637,2.267266166061805
CrystalFormer-alex20,formula_LiB(Te2Se)2_gen_output0_spg_23_23_struct_000004_spg23_relaxed.cif,0.99620235,-1.1278407247888294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiB(Te2Se)2_gen_output0_spg_23_23_struct_000004_spg23_relaxed.cif,-0.63701254,LiB(Te2Se)2_gen_output0_spg_23_23_struct_000004_spg23,2.0,1.224744871391589
CrystalFormer-alex20,formula_Li2PbO4_gen_output0_spg_88_88_struct_000042_spg88_relaxed.cif,-0.00073774904,-5.0969460905436845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PbO4_gen_output0_spg_88_88_struct_000042_spg88_relaxed.cif,-1.3888537,Li2PbO4_gen_output0_spg_88_88_struct_000042_spg88,3.4285714285714284,2.0603150145508513
CrystalFormer-alex20,formula_Li2NiPdO4_gen_output0_spg_13_13_struct_000044_spg13_relaxed.cif,0.002138842,-2.896146796681983e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2NiPdO4_gen_output0_spg_13_13_struct_000044_spg13_relaxed.cif,-1.4932292,Li2NiPdO4_gen_output0_spg_13_13_struct_000044_spg13,5.0,0.7071067811865476
CrystalFormer-alex20,formula_Li3MnNi_gen_output1_spg_4_4_struct_000008_spg4_relaxed.cif,0.0001681149,-2.2300433097017174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3MnNi_gen_output1_spg_4_4_struct_000008_spg4_relaxed.cif,0.04039301,Li3MnNi_gen_output1_spg_4_4_struct_000008_spg4,5.2,2.1354156504062622
CrystalFormer-alex20,formula_LiCd5Hg_gen_output4_spg_15_15_struct_000085_spg15_relaxed.cif,-0.0031036288,-1.9912935690182287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCd5Hg_gen_output4_spg_15_15_struct_000085_spg15_relaxed.cif,-0.102164194,LiCd5Hg_gen_output4_spg_15_15_struct_000085_spg15,5.714285714285714,2.8139593719417437
CrystalFormer-alex20,formula_Li3Ti(O3F)2_gen_output0_spg_7_7_struct_000082_spg7_relaxed.cif,1.0010239,-0.8842716283124339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Ti(O3F)2_gen_output0_spg_7_7_struct_000082_spg7_relaxed.cif,-2.0762875,Li3Ti(O3F)2_gen_output0_spg_7_7_struct_000082_spg7,2.0833333333333335,0.9537935951882998
CrystalFormer-alex20,formula_Li3(ErIn2)2_gen_output0_spg_64_64_struct_000065_spg64_relaxed.cif,-0.0023577437,-0.5756396601596752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3(ErIn2)2_gen_output0_spg_64_64_struct_000065_spg64_relaxed.cif,-0.37300116,Li3(ErIn2)2_gen_output0_spg_64_64_struct_000065_spg64,6.0,2.1081851067789197
CrystalFormer-alex20,formula_Li5Se2_gen_output1_spg_155_155_struct_000023_spg155_relaxed.cif,0.9960058,-1.3093342149220923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Se2_gen_output1_spg_155_155_struct_000023_spg155_relaxed.cif,-0.9817704,Li5Se2_gen_output1_spg_155_155_struct_000023_spg155,4.0,0.0
CrystalFormer-alex20,formula_LiCaSe2_gen_output1_spg_5_5_struct_000071_spg5_relaxed.cif,0.99862623,-1.1183585597796377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaSe2_gen_output1_spg_5_5_struct_000071_spg5_relaxed.cif,-1.5347145,LiCaSe2_gen_output1_spg_5_5_struct_000071_spg5,3.25,1.7853571071357126
CrystalFormer-alex20,formula_Li5Mn2_gen_output0_spg_12_12_struct_000271_spg12_relaxed.cif,-0.0009668544,-1.83476268482575e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Mn2_gen_output0_spg_12_12_struct_000271_spg12_relaxed.cif,0.26315582,Li5Mn2_gen_output0_spg_12_12_struct_000271_spg12,12.0,0.0
CrystalFormer-alex20,formula_Li2TiZn2Pt_gen_output0_spg_26_26_struct_000091_spg26_relaxed.cif,-0.00264211,-1.4423377133995504e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TiZn2Pt_gen_output0_spg_26_26_struct_000091_spg26_relaxed.cif,-0.45225415,Li2TiZn2Pt_gen_output0_spg_26_26_struct_000091_spg26,12.0,0.0
CrystalFormer-alex20,formula_Li3Mg4Al3_gen_output0_spg_186_186_struct_000017_spg186_relaxed.cif,0.00076856464,2.754576609101671e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Mg4Al3_gen_output0_spg_186_186_struct_000017_spg186_relaxed.cif,-0.10262527,Li3Mg4Al3_gen_output0_spg_186_186_struct_000017_spg186,7.2,3.249615361854384
CrystalFormer-alex20,formula_Li5MgS4_gen_output0_spg_59_59_struct_000048_spg59_relaxed.cif,0.9979886,-2.574296006324238e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5MgS4_gen_output0_spg_59_59_struct_000048_spg59_relaxed.cif,-1.549207,Li5MgS4_gen_output0_spg_59_59_struct_000048_spg59,4.4,0.7999999999999999
CrystalFormer-alex20,formula_LiAlIr2_gen_output23_spg_225_225_struct_000078_spg225_relaxed.cif,-0.00039110333,1.525564826754173e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlIr2_gen_output23_spg_225_225_struct_000078_spg225_relaxed.cif,-0.55044854,LiAlIr2_gen_output23_spg_225_225_struct_000078_spg225,8.0,0.0
CrystalFormer-alex20,formula_Li5Mg3_gen_output1_spg_140_140_struct_000066_spg140_relaxed.cif,0.00068414584,-2.5911042121277648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Mg3_gen_output1_spg_140_140_struct_000066_spg140_relaxed.cif,0.00804241,Li5Mg3_gen_output1_spg_140_140_struct_000066_spg140,8.0,1.0
CrystalFormer-alex20,formula_Li5Mn(FeO2)6_gen_output0_spg_2_2_struct_000086_spg2_relaxed.cif,0.99841833,-2.2055005069991258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Mn(FeO2)6_gen_output0_spg_2_2_struct_000086_spg2_relaxed.cif,-1.9286668,Li5Mn(FeO2)6_gen_output0_spg_2_2_struct_000086_spg2,4.25,0.8779711460710616
CrystalFormer-alex20,formula_LiCdTe2_gen_output0_spg_49_49_struct_000000_spg49_relaxed.cif,0.99789846,-4.769220070389266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCdTe2_gen_output0_spg_49_49_struct_000000_spg49_relaxed.cif,-0.37103218,LiCdTe2_gen_output0_spg_49_49_struct_000000_spg49,1.5,0.5
CrystalFormer-alex20,formula_Li3Ni2_gen_output0_spg_83_83_struct_000007_spg83_relaxed.cif,4.1570514e-05,-2.113140003077058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Ni2_gen_output0_spg_83_83_struct_000007_spg83_relaxed.cif,-0.0012411624,Li3Ni2_gen_output0_spg_83_83_struct_000007_spg83,7.6,2.0591260281974
CrystalFormer-alex20,formula_Li2TbSmIn4_gen_output3_spg_166_166_struct_000044_spg166_relaxed.cif,-0.0010801516,-0.5799301774921289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TbSmIn4_gen_output3_spg_166_166_struct_000044_spg166_relaxed.cif,-0.4170478,Li2TbSmIn4_gen_output3_spg_166_166_struct_000044_spg166,8.0,0.0
CrystalFormer-alex20,formula_Li2La(Zn4Ga)2_gen_output0_spg_69_69_struct_000030_spg69_relaxed.cif,-0.0023255274,-0.5375843332040675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2La(Zn4Ga)2_gen_output0_spg_69_69_struct_000030_spg69_relaxed.cif,-0.26830488,Li2La(Zn4Ga)2_gen_output0_spg_69_69_struct_000030_spg69,7.6923076923076925,4.285657931441267
CrystalFormer-alex20,formula_Li4CaSn_gen_output3_spg_216_216_struct_000017_spg216_relaxed.cif,0.0004197769,2.355577546948084e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4CaSn_gen_output3_spg_216_216_struct_000017_spg216_relaxed.cif,-0.31774616,Li4CaSn_gen_output3_spg_216_216_struct_000017_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_LiCaGe2Ir_gen_output0_spg_119_119_struct_000239_spg119_relaxed.cif,-0.00040415674,-0.2116045589229747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaGe2Ir_gen_output0_spg_119_119_struct_000239_spg119_relaxed.cif,-0.6386595,LiCaGe2Ir_gen_output0_spg_119_119_struct_000239_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Li2Sn3_gen_output0_spg_43_43_struct_000011_spg43_relaxed.cif,8.843839e-05,-1.6479478079437138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Sn3_gen_output0_spg_43_43_struct_000011_spg43_relaxed.cif,-0.27079242,Li2Sn3_gen_output0_spg_43_43_struct_000011_spg43,8.0,1.0954451150103321
CrystalFormer-alex20,formula_Li6CaIn4_gen_output4_spg_187_187_struct_000008_spg187_relaxed.cif,-0.003917601,-1.2879401758784528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6CaIn4_gen_output4_spg_187_187_struct_000008_spg187_relaxed.cif,-0.28772825,Li6CaIn4_gen_output4_spg_187_187_struct_000008_spg187,6.545454545454546,2.01646118298353
CrystalFormer-alex20,formula_LiCa2AlIr2_gen_output1_spg_72_72_struct_000025_spg72_relaxed.cif,0.00020050257,-1.6894314157354148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCa2AlIr2_gen_output1_spg_72_72_struct_000025_spg72_relaxed.cif,-0.5262536,LiCa2AlIr2_gen_output1_spg_72_72_struct_000025_spg72,6.333333333333333,2.3570226039551585
CrystalFormer-alex20,formula_Li2Sn_gen_output0_spg_19_19_struct_000007_spg19_relaxed.cif,0.00032547116,-1.7061935130744845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Sn_gen_output0_spg_19_19_struct_000007_spg19_relaxed.cif,-0.35589528,Li2Sn_gen_output0_spg_19_19_struct_000007_spg19,6.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_LiCd(CoO2)2_gen_output0_spg_31_31_struct_000034_spg31_relaxed.cif,-1.1429191e-05,-13.683646069224228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCd(CoO2)2_gen_output0_spg_31_31_struct_000034_spg31_relaxed.cif,-1.4820106,LiCd(CoO2)2_gen_output0_spg_31_31_struct_000034_spg31,3.5,0.5
CrystalFormer-alex20,formula_Li3ScAl2O2_gen_output0_spg_10_10_struct_000194_spg10_relaxed.cif,0.0007587522,-3.181655868004884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3ScAl2O2_gen_output0_spg_10_10_struct_000194_spg10_relaxed.cif,-1.6447045,Li3ScAl2O2_gen_output0_spg_10_10_struct_000194_spg10,4.25,2.8613807855648994
CrystalFormer-alex20,formula_Li2MgIn6_gen_output12_spg_12_12_struct_000053_spg12_relaxed.cif,-0.0012050159,-1.0757821224978229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2MgIn6_gen_output12_spg_12_12_struct_000053_spg12_relaxed.cif,-0.16376159,Li2MgIn6_gen_output12_spg_12_12_struct_000053_spg12,12.0,0.0
CrystalFormer-alex20,formula_Li3PdCl8_gen_output0_spg_21_21_struct_000006_spg21_relaxed.cif,1.0011569,-0.5584669868698445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3PdCl8_gen_output0_spg_21_21_struct_000006_spg21_relaxed.cif,-1.4900376,Li3PdCl8_gen_output0_spg_21_21_struct_000006_spg21,2.3333333333333335,1.7950549357115015
CrystalFormer-alex20,formula_Li3Mn2SnF6_gen_output0_spg_150_150_struct_000007_spg150_relaxed.cif,0.9995682,-2.980533064944811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Mn2SnF6_gen_output0_spg_150_150_struct_000007_spg150_relaxed.cif,-2.6532311,Li3Mn2SnF6_gen_output0_spg_150_150_struct_000007_spg150,5.166666666666667,1.2801909579781015
CrystalFormer-alex20,formula_LiCeTlI6_gen_output0_spg_163_163_struct_000020_spg163_relaxed.cif,0.9967723,-6.40848058408013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCeTlI6_gen_output0_spg_163_163_struct_000020_spg163_relaxed.cif,-1.3249379,LiCeTlI6_gen_output0_spg_163_163_struct_000020_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Li2Pt3_gen_output0_spg_43_43_struct_000005_spg43_relaxed.cif,-0.004256651,-1.935302241192836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Pt3_gen_output0_spg_43_43_struct_000005_spg43_relaxed.cif,-0.49937135,Li2Pt3_gen_output0_spg_43_43_struct_000005_spg43,10.0,0.0
CrystalFormer-alex20,formula_Li2Mn2O5_gen_output0_spg_46_46_struct_000051_spg46_relaxed.cif,0.0024524257,-4.949784161512454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mn2O5_gen_output0_spg_46_46_struct_000051_spg46_relaxed.cif,-1.9491948,Li2Mn2O5_gen_output0_spg_46_46_struct_000051_spg46,4.0,1.3333333333333333
CrystalFormer-alex20,formula_LiCd8Pd_gen_output9_spg_2_2_struct_000022_spg2_relaxed.cif,-0.0021951795,-8.510909803935705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCd8Pd_gen_output9_spg_2_2_struct_000022_spg2_relaxed.cif,-0.17191002,LiCd8Pd_gen_output9_spg_2_2_struct_000022_spg2,10.6,1.2
CrystalFormer-alex20,formula_Li5MnCl8_gen_output0_spg_82_82_struct_000093_spg82_relaxed.cif,0.99910605,-5.278208339675408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5MnCl8_gen_output0_spg_82_82_struct_000093_spg82_relaxed.cif,-1.8848997,Li5MnCl8_gen_output0_spg_82_82_struct_000093_spg82,2.5714285714285716,1.761261143705422
CrystalFormer-alex20,formula_Li5VNiO2F7_gen_output6_spg_1_1_struct_000055_spg1_relaxed.cif,0.9997016,-0.471182913388127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5VNiO2F7_gen_output6_spg_1_1_struct_000055_spg1_relaxed.cif,-2.7714176,Li5VNiO2F7_gen_output6_spg_1_1_struct_000055_spg1,3.125,1.2686114456365274
CrystalFormer-alex20,formula_Li5(AlGe2)2_gen_output1_spg_10_10_struct_000079_spg10_relaxed.cif,0.00022548437,-0.7579109265685291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5(AlGe2)2_gen_output1_spg_10_10_struct_000079_spg10_relaxed.cif,-0.24255812,Li5(AlGe2)2_gen_output1_spg_10_10_struct_000079_spg10,9.636363636363637,0.9791208740244551
CrystalFormer-alex20,formula_Li3Ni_gen_output0_spg_66_66_struct_000019_spg66_relaxed.cif,-0.0010661148,-5.83187325184147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Ni_gen_output0_spg_66_66_struct_000019_spg66_relaxed.cif,0.004495129,Li3Ni_gen_output0_spg_66_66_struct_000019_spg66,6.0,2.8284271247461903
CrystalFormer-alex20,formula_LiBiPb4_gen_output3_spg_15_15_struct_000058_spg15_relaxed.cif,-0.00095026195,-9.099200169652316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBiPb4_gen_output3_spg_15_15_struct_000058_spg15_relaxed.cif,-0.096435405,LiBiPb4_gen_output3_spg_15_15_struct_000058_spg15,5.333333333333333,1.7950549357115013
CrystalFormer-alex20,formula_Li2GeSbCl6_gen_output0_spg_146_146_struct_000074_spg146_relaxed.cif,1.0000703,-0.6722063910938068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GeSbCl6_gen_output0_spg_146_146_struct_000074_spg146_relaxed.cif,-1.5972377,Li2GeSbCl6_gen_output0_spg_146_146_struct_000074_spg146,3.0,1.0954451150103321
CrystalFormer-alex20,formula_LiAcOs_gen_output0_spg_131_131_struct_000041_spg131_relaxed.cif,-0.0009206496,-3.405093400503887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAcOs_gen_output0_spg_131_131_struct_000041_spg131_relaxed.cif,0.13907966,LiAcOs_gen_output0_spg_131_131_struct_000041_spg131,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Li3OsN6_gen_output0_spg_182_182_struct_000023_spg182_relaxed.cif,1.021082,-1.7305570058313418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3OsN6_gen_output0_spg_182_182_struct_000023_spg182_relaxed.cif,-0.31327105,Li3OsN6_gen_output0_spg_182_182_struct_000023_spg182,2.4,1.9595917942265422
CrystalFormer-alex20,formula_Li2Tl2Sn_gen_output5_spg_15_15_struct_000054_spg15_relaxed.cif,0.0014030784,-1.2335922583475953e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Tl2Sn_gen_output5_spg_15_15_struct_000054_spg15_relaxed.cif,-0.22619696,Li2Tl2Sn_gen_output5_spg_15_15_struct_000054_spg15,11.2,0.9797958971132712
CrystalFormer-alex20,formula_Li6Zn6Ga_gen_output12_spg_166_166_struct_000064_spg166_relaxed.cif,-0.0017660558,-1.3535641588377806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6Zn6Ga_gen_output12_spg_166_166_struct_000064_spg166_relaxed.cif,-0.13746294,Li6Zn6Ga_gen_output12_spg_166_166_struct_000064_spg166,6.461538461538462,1.5499570522776833
CrystalFormer-alex20,formula_Li2La2Sc_gen_output0_spg_37_37_struct_000002_spg37_relaxed.cif,-0.00067131966,-0.8592337489537023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2La2Sc_gen_output0_spg_37_37_struct_000002_spg37_relaxed.cif,0.15976635,Li2La2Sc_gen_output0_spg_37_37_struct_000002_spg37,5.2,4.069397989875161
CrystalFormer-alex20,formula_Li2CoPO4_gen_output1_spg_7_7_struct_000032_spg7_relaxed.cif,0.9998882,-0.7040255527521934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2CoPO4_gen_output1_spg_7_7_struct_000032_spg7_relaxed.cif,-2.068495,Li2CoPO4_gen_output1_spg_7_7_struct_000032_spg7,1.75,0.82915619758885
CrystalFormer-alex20,formula_Li5Ni2Pd_gen_output0_spg_55_55_struct_000043_spg55_relaxed.cif,0.99638164,-1.7259280735936437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Ni2Pd_gen_output0_spg_55_55_struct_000043_spg55_relaxed.cif,-0.12109813,Li5Ni2Pd_gen_output0_spg_55_55_struct_000043_spg55,12.0,0.0
CrystalFormer-alex20,formula_LiCdPd_gen_output0_spg_63_63_struct_000056_spg63_relaxed.cif,-0.00046432763,-1.3605326933465224e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCdPd_gen_output0_spg_63_63_struct_000056_spg63_relaxed.cif,-0.41506642,LiCdPd_gen_output0_spg_63_63_struct_000056_spg63,10.666666666666666,0.9428090415820632
CrystalFormer-alex20,formula_Li2MgAl6_gen_output1_spg_191_191_struct_000053_spg191_relaxed.cif,-2.4210662e-05,-1.5255834484671438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2MgAl6_gen_output1_spg_191_191_struct_000053_spg191_relaxed.cif,-0.069192454,Li2MgAl6_gen_output1_spg_191_191_struct_000053_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Li6Mg2AgSn2_gen_output2_spg_1_1_struct_000049_spg1_relaxed.cif,0.002106104,-0.0240600050123308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6Mg2AgSn2_gen_output2_spg_1_1_struct_000049_spg1_relaxed.cif,-0.2784866,Li6Mg2AgSn2_gen_output2_spg_1_1_struct_000049_spg1,6.0,1.7056057308448835
CrystalFormer-alex20,formula_Li2MgPd2_gen_output0_spg_51_51_struct_000076_spg51_relaxed.cif,-0.0017650053,-2.01446736003995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2MgPd2_gen_output0_spg_51_51_struct_000076_spg51_relaxed.cif,-0.43855014,Li2MgPd2_gen_output0_spg_51_51_struct_000076_spg51,4.4,2.5768197453450252
CrystalFormer-alex20,formula_Li6ThCd_gen_output4_spg_187_187_struct_000012_spg187_relaxed.cif,-0.0025614426,-2.061389380290809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6ThCd_gen_output4_spg_187_187_struct_000012_spg187_relaxed.cif,0.25879008,Li6ThCd_gen_output4_spg_187_187_struct_000012_spg187,9.75,2.9047375096555625
CrystalFormer-alex20,formula_Li4CeSb2_gen_output0_spg_136_136_struct_000067_spg136_relaxed.cif,-0.0011174604,-1.609172201043172e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4CeSb2_gen_output0_spg_136_136_struct_000067_spg136_relaxed.cif,-0.74161375,Li4CeSb2_gen_output0_spg_136_136_struct_000067_spg136,6.0,1.6903085094570331
CrystalFormer-alex20,formula_Li2Tl3Ga_gen_output0_spg_69_69_struct_000033_spg69_relaxed.cif,-0.0017340519,-1.2742523918228752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Tl3Ga_gen_output0_spg_69_69_struct_000033_spg69_relaxed.cif,-0.17431928,Li2Tl3Ga_gen_output0_spg_69_69_struct_000033_spg69,5.833333333333333,1.343709624716425
CrystalFormer-alex20,formula_Li2PtPbO4_gen_output0_spg_121_121_struct_000245_spg121_relaxed.cif,0.99492383,-3.8142190593202288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PtPbO4_gen_output0_spg_121_121_struct_000245_spg121_relaxed.cif,-1.6187193,Li2PtPbO4_gen_output0_spg_121_121_struct_000245_spg121,3.5,0.5
CrystalFormer-alex20,formula_Li3CdH_gen_output10_spg_221_221_struct_000038_spg221_relaxed.cif,-0.0038541108,-2.3340054737608245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3CdH_gen_output10_spg_221_221_struct_000038_spg221_relaxed.cif,-0.17345376,Li3CdH_gen_output10_spg_221_221_struct_000038_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_LiBCl_gen_output0_spg_113_113_struct_000021_spg113_relaxed.cif,-0.0007772036,-0.0139742577300419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBCl_gen_output0_spg_113_113_struct_000021_spg113_relaxed.cif,-1.0988715,LiBCl_gen_output0_spg_113_113_struct_000021_spg113,3.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_Li2TmHg5_gen_output3_spg_140_140_struct_000043_spg140_relaxed.cif,-0.0030091666,-0.3340118863034757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TmHg5_gen_output3_spg_140_140_struct_000043_spg140_relaxed.cif,-0.33065376,Li2TmHg5_gen_output3_spg_140_140_struct_000043_spg140,5.75,2.947456530637899
CrystalFormer-alex20,formula_Li3Te2SeI4_gen_output1_spg_8_8_struct_000072_spg8_relaxed.cif,0.9974649,-3.2167801158875315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Te2SeI4_gen_output1_spg_8_8_struct_000072_spg8_relaxed.cif,-0.94828486,Li3Te2SeI4_gen_output1_spg_8_8_struct_000072_spg8,2.8,0.8717797887081348
CrystalFormer-alex20,formula_Li5SiPb6_gen_output2_spg_65_65_struct_000038_spg65_relaxed.cif,0.00088299066,-3.0966407494828885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5SiPb6_gen_output2_spg_65_65_struct_000038_spg65_relaxed.cif,-0.22265631,Li5SiPb6_gen_output2_spg_65_65_struct_000038_spg65,8.0,0.0
CrystalFormer-alex20,formula_Li2Ni6IrPt_gen_output6_spg_1_1_struct_000032_spg1_relaxed.cif,-0.00040572137,-0.0936003738275811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Ni6IrPt_gen_output6_spg_1_1_struct_000032_spg1_relaxed.cif,-0.100729086,Li2Ni6IrPt_gen_output6_spg_1_1_struct_000032_spg1,6.0,3.5496478698597698
CrystalFormer-alex20,formula_LiBiSe2_gen_output0_spg_160_160_struct_000158_spg160_relaxed.cif,0.9993341,-0.552000111335855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBiSe2_gen_output0_spg_160_160_struct_000158_spg160_relaxed.cif,-0.8372054,LiBiSe2_gen_output0_spg_160_160_struct_000158_spg160,5.25,1.299038105676658
CrystalFormer-alex20,formula_Li3DySc4_gen_output0_spg_53_53_struct_000006_spg53_relaxed.cif,-0.0020752177,-1.3657489025599978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3DySc4_gen_output0_spg_53_53_struct_000006_spg53_relaxed.cif,0.14285171,Li3DySc4_gen_output0_spg_53_53_struct_000006_spg53,12.0,0.0
CrystalFormer-alex20,formula_Li2SnI4_gen_output0_spg_111_111_struct_000075_spg111_relaxed.cif,0.9976578,-0.5027834459651378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SnI4_gen_output0_spg_111_111_struct_000075_spg111_relaxed.cif,-1.0082065,Li2SnI4_gen_output0_spg_111_111_struct_000075_spg111,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_LiAl3_gen_output15_spg_194_194_struct_000032_spg194_relaxed.cif,-0.0010874718,-1.394851484945751e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl3_gen_output15_spg_194_194_struct_000032_spg194_relaxed.cif,-0.1283694,LiAl3_gen_output15_spg_194_194_struct_000032_spg194,12.0,0.0
CrystalFormer-alex20,formula_Li2ErMnCl6_gen_output0_spg_146_146_struct_000065_spg146_relaxed.cif,1.0001774,-0.0853756503753959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2ErMnCl6_gen_output0_spg_146_146_struct_000065_spg146_relaxed.cif,-2.1607363,Li2ErMnCl6_gen_output0_spg_146_146_struct_000065_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Li2SmAu3_gen_output12_spg_194_194_struct_000019_spg194_relaxed.cif,-0.0011762828,-1.655666909721125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SmAu3_gen_output12_spg_194_194_struct_000019_spg194_relaxed.cif,-0.64863265,Li2SmAu3_gen_output12_spg_194_194_struct_000019_spg194,6.0,1.5275252316519468
CrystalFormer-alex20,formula_LiAl2(GaAu)2_gen_output0_spg_69_69_struct_000070_spg69_relaxed.cif,8.203462e-05,-1.8432942473206413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl2(GaAu)2_gen_output0_spg_69_69_struct_000070_spg69_relaxed.cif,-0.37332684,LiAl2(GaAu)2_gen_output0_spg_69_69_struct_000070_spg69,5.142857142857143,1.3552618543578767
CrystalFormer-alex20,formula_Li4MgMnZnRh2_gen_output2_spg_36_36_struct_000043_spg36_relaxed.cif,-0.0014262795,-4.204511826778984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4MgMnZnRh2_gen_output2_spg_36_36_struct_000043_spg36_relaxed.cif,-0.17863318,Li4MgMnZnRh2_gen_output2_spg_36_36_struct_000043_spg36,7.111111111111111,1.8525924445036737
CrystalFormer-alex20,formula_Li3Mn4Rh_gen_output1_spg_139_139_struct_000082_spg139_relaxed.cif,-0.002428554,-3.7238849452681215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Mn4Rh_gen_output1_spg_139_139_struct_000082_spg139_relaxed.cif,0.011429608,Li3Mn4Rh_gen_output1_spg_139_139_struct_000082_spg139,4.0,0.0
CrystalFormer-alex20,formula_Li2Se3_gen_output0_spg_3_3_struct_000013_spg3_relaxed.cif,-0.0022376701,-2.271373651723123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Se3_gen_output0_spg_3_3_struct_000013_spg3_relaxed.cif,-0.9016142,Li2Se3_gen_output0_spg_3_3_struct_000013_spg3,6.0,0.0
CrystalFormer-alex20,formula_Li2Cd4Au3_gen_output5_spg_2_2_struct_000022_spg2_relaxed.cif,-0.0035537519,-0.4708929368260567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Cd4Au3_gen_output5_spg_2_2_struct_000022_spg2_relaxed.cif,-0.32245365,Li2Cd4Au3_gen_output5_spg_2_2_struct_000022_spg2,7.555555555555555,1.3425606637327303
CrystalFormer-alex20,formula_Li2LaSc3(WN4)2_gen_output0_spg_3_3_struct_000061_spg3_relaxed.cif,0.0008157976,-2.011936645875277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2LaSc3(WN4)2_gen_output0_spg_3_3_struct_000061_spg3_relaxed.cif,-0.24700563,Li2LaSc3(WN4)2_gen_output0_spg_3_3_struct_000061_spg3,2.125,2.1758618981911515
CrystalFormer-alex20,formula_LiCaPm_gen_output0_spg_107_107_struct_000112_spg107_relaxed.cif,-0.0023014322,-0.0458993125318416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaPm_gen_output0_spg_107_107_struct_000112_spg107_relaxed.cif,0.05522178,LiCaPm_gen_output0_spg_107_107_struct_000112_spg107,5.333333333333333,1.885618083164127
CrystalFormer-alex20,formula_LiCaScTeSe2_gen_output0_spg_11_11_struct_000130_spg11_relaxed.cif,0.99925005,-0.1872402832274443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaScTeSe2_gen_output0_spg_11_11_struct_000130_spg11_relaxed.cif,-1.7398458,LiCaScTeSe2_gen_output0_spg_11_11_struct_000130_spg11,4.166666666666667,1.950783318453271
CrystalFormer-alex20,formula_Li6ZnIn2_gen_output14_spg_12_12_struct_000087_spg12_relaxed.cif,-0.002437599,-1.390729339382993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6ZnIn2_gen_output14_spg_12_12_struct_000087_spg12_relaxed.cif,-0.20099345,Li6ZnIn2_gen_output14_spg_12_12_struct_000087_spg12,8.0,0.0
CrystalFormer-alex20,formula_Li2TmI4_gen_output0_spg_22_22_struct_000005_spg22_relaxed.cif,0.9956795,-0.4865136369063873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TmI4_gen_output0_spg_22_22_struct_000005_spg22_relaxed.cif,-1.4559399,Li2TmI4_gen_output0_spg_22_22_struct_000005_spg22,4.571428571428571,4.746642207381757
CrystalFormer-alex20,formula_Li2Mg3_gen_output3_spg_71_71_struct_000086_spg71_relaxed.cif,-0.00018835068,-3.840844881059653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg3_gen_output3_spg_71_71_struct_000086_spg71_relaxed.cif,-0.008793831,Li2Mg3_gen_output3_spg_71_71_struct_000086_spg71,4.8,1.8330302779823362
CrystalFormer-alex20,formula_LiAl3S4_gen_output0_spg_215_215_struct_000011_spg215_relaxed.cif,1.0002484,-4.034997198865765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl3S4_gen_output0_spg_215_215_struct_000011_spg215_relaxed.cif,-1.4743606,LiAl3S4_gen_output0_spg_215_215_struct_000011_spg215,4.0,0.0
CrystalFormer-alex20,formula_Li5VOF9_gen_output4_spg_1_1_struct_000089_spg1_relaxed.cif,1.000619,-0.1299046781895226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5VOF9_gen_output4_spg_1_1_struct_000089_spg1_relaxed.cif,-2.9194593,Li5VOF9_gen_output4_spg_1_1_struct_000089_spg1,2.75,1.0897247358851685
CrystalFormer-alex20,formula_LiCa3NiF_gen_output0_spg_51_51_struct_000084_spg51_relaxed.cif,0.0012613423,-4.2245858196682535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCa3NiF_gen_output0_spg_51_51_struct_000084_spg51_relaxed.cif,-1.0513275,LiCa3NiF_gen_output0_spg_51_51_struct_000084_spg51,2.5,0.7637626158259734
CrystalFormer-alex20,formula_Li4Te2SeI4_gen_output5_spg_8_8_struct_000048_spg8_relaxed.cif,0.99693596,-0.5665602482960668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Te2SeI4_gen_output5_spg_8_8_struct_000048_spg8_relaxed.cif,-1.0597618,Li4Te2SeI4_gen_output5_spg_8_8_struct_000048_spg8,2.727272727272727,0.9620913858416692
CrystalFormer-alex20,formula_Li3Sc_gen_output7_spg_194_194_struct_000024_spg194_relaxed.cif,-0.004041314,-1.3116594993773167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Sc_gen_output7_spg_194_194_struct_000024_spg194_relaxed.cif,0.32663232,Li3Sc_gen_output7_spg_194_194_struct_000024_spg194,12.0,0.0
CrystalFormer-alex20,formula_Li2GeAuSe4_gen_output0_spg_31_31_struct_000061_spg31_relaxed.cif,0.9971566,-0.6326868905841423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GeAuSe4_gen_output0_spg_31_31_struct_000061_spg31_relaxed.cif,-0.82863426,Li2GeAuSe4_gen_output0_spg_31_31_struct_000061_spg31,3.875,1.4523687548277813
CrystalFormer-alex20,formula_Li2MnHRh_gen_output0_spg_156_156_struct_000093_spg156_relaxed.cif,-0.000922516,-0.1882389471068673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2MnHRh_gen_output0_spg_156_156_struct_000093_spg156_relaxed.cif,-0.16249381,Li2MnHRh_gen_output0_spg_156_156_struct_000093_spg156,5.8,4.069397989875161
CrystalFormer-alex20,formula_LiCdPO4F_gen_output1_spg_7_7_struct_000028_spg7_relaxed.cif,0.99849844,-0.2936014158566864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCdPO4F_gen_output1_spg_7_7_struct_000028_spg7_relaxed.cif,-2.3902068,LiCdPO4F_gen_output1_spg_7_7_struct_000028_spg7,1.75,1.299038105676658
CrystalFormer-alex20,formula_Li2Si4Ge3_gen_output0_spg_46_46_struct_000031_spg46_relaxed.cif,0.00074872375,-1.0985248915109345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Si4Ge3_gen_output0_spg_46_46_struct_000031_spg46_relaxed.cif,0.035879403,Li2Si4Ge3_gen_output0_spg_46_46_struct_000031_spg46,5.222222222222222,1.4740554623801776
CrystalFormer-alex20,formula_Li6MgHg4_gen_output0_spg_121_121_struct_000060_spg121_relaxed.cif,-0.004289057,-0.8586175269481047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6MgHg4_gen_output0_spg_121_121_struct_000060_spg121_relaxed.cif,-0.3063318,Li6MgHg4_gen_output0_spg_121_121_struct_000060_spg121,6.181818181818182,1.4658650451451907
CrystalFormer-alex20,formula_Li4Au_gen_output0_spg_124_124_struct_000032_spg124_relaxed.cif,0.9979439,-0.7032727862337063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Au_gen_output0_spg_124_124_struct_000032_spg124_relaxed.cif,-0.29526788,Li4Au_gen_output0_spg_124_124_struct_000032_spg124,4.4,2.8000000000000003
CrystalFormer-alex20,formula_Li2YbZnF8_gen_output0_spg_2_2_struct_000011_spg2_relaxed.cif,0.9975748,-0.96974288984518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2YbZnF8_gen_output0_spg_2_2_struct_000011_spg2_relaxed.cif,-2.9509273,Li2YbZnF8_gen_output0_spg_2_2_struct_000011_spg2,3.8333333333333335,1.674979270186815
CrystalFormer-alex20,formula_Li3Mg_gen_output7_spg_221_221_struct_000059_spg221_relaxed.cif,-0.0017995723,1.1779013759927781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Mg_gen_output7_spg_221_221_struct_000059_spg221_relaxed.cif,0.006449461,Li3Mg_gen_output7_spg_221_221_struct_000059_spg221,12.0,0.0
CrystalFormer-alex20,formula_Li2GaHgSe4_gen_output1_spg_31_31_struct_000024_spg31_relaxed.cif,0.9976853,-0.0208494014967456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GaHgSe4_gen_output1_spg_31_31_struct_000024_spg31_relaxed.cif,-1.0317016,Li2GaHgSe4_gen_output1_spg_31_31_struct_000024_spg31,3.625,0.4841229182759271
CrystalFormer-alex20,formula_LiBH8_gen_output0_spg_85_85_struct_000005_spg85_relaxed.cif,0.9078945,-1.740195293680024e-06,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBH8_gen_output0_spg_85_85_struct_000005_spg85_relaxed.cif,0.007866815,LiBH8_gen_output0_spg_85_85_struct_000005_spg85,1.6,1.4966629547095767
CrystalFormer-alex20,formula_LiBi2Pb_gen_output0_spg_10_10_struct_000094_spg10_relaxed.cif,-0.0002651587,-0.6129635014476231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBi2Pb_gen_output0_spg_10_10_struct_000094_spg10_relaxed.cif,-0.20328134,LiBi2Pb_gen_output0_spg_10_10_struct_000094_spg10,8.5,1.5
CrystalFormer-alex20,formula_Li2Mg3Hg2_gen_output6_spg_166_166_struct_000075_spg166_relaxed.cif,-0.0022128187,-0.6288163616597278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg3Hg2_gen_output6_spg_166_166_struct_000075_spg166_relaxed.cif,-0.2553635,Li2Mg3Hg2_gen_output6_spg_166_166_struct_000075_spg166,8.0,0.0
CrystalFormer-alex20,formula_Li7Mg2Sn_gen_output6_spg_1_1_struct_000010_spg1_relaxed.cif,-0.00015025586,-0.034938531102478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li7Mg2Sn_gen_output6_spg_1_1_struct_000010_spg1_relaxed.cif,-0.14415137,Li7Mg2Sn_gen_output6_spg_1_1_struct_000010_spg1,8.1,0.3
CrystalFormer-alex20,formula_Li2NiN2_gen_output0_spg_20_20_struct_000018_spg20_relaxed.cif,0.87542844,-2.8938300251514457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2NiN2_gen_output0_spg_20_20_struct_000018_spg20_relaxed.cif,-0.21860081,Li2NiN2_gen_output0_spg_20_20_struct_000018_spg20,2.0,1.0954451150103321
CrystalFormer-alex20,formula_LiAl2GaSn4_gen_output0_spg_42_42_struct_000022_spg42_relaxed.cif,0.0039049238,-1.351403568624006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl2GaSn4_gen_output0_spg_42_42_struct_000022_spg42_relaxed.cif,-0.08495651,LiAl2GaSn4_gen_output0_spg_42_42_struct_000022_spg42,3.0,1.224744871391589
CrystalFormer-alex20,formula_LiAcTbTl_gen_output1_spg_99_99_struct_000028_spg99_relaxed.cif,-0.0017121248,-0.0215233147659481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAcTbTl_gen_output1_spg_99_99_struct_000028_spg99_relaxed.cif,-0.18492095,LiAcTbTl_gen_output1_spg_99_99_struct_000028_spg99,7.5,1.5
CrystalFormer-alex20,formula_Li6La2Cd3_gen_output0_spg_189_189_struct_000065_spg189_relaxed.cif,-0.0014288127,-1.1565862758902898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6La2Cd3_gen_output0_spg_189_189_struct_000065_spg189_relaxed.cif,-0.16089824,Li6La2Cd3_gen_output0_spg_189_189_struct_000065_spg189,7.090909090909091,1.443137078762504
CrystalFormer-alex20,formula_Li2CoNi10IrPt_gen_output0_spg_1_1_struct_000188_spg1_relaxed.cif,0.00018581003,-2.7073290909502765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2CoNi10IrPt_gen_output0_spg_1_1_struct_000188_spg1_relaxed.cif,-0.056253225,Li2CoNi10IrPt_gen_output0_spg_1_1_struct_000188_spg1,12.0,0.0
CrystalFormer-alex20,formula_Li2PbCl6_gen_output0_spg_162_162_struct_000032_spg162_relaxed.cif,1.0012134,-0.0656480623859932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PbCl6_gen_output0_spg_162_162_struct_000032_spg162_relaxed.cif,-1.6396858,Li2PbCl6_gen_output0_spg_162_162_struct_000032_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Li2MnVNiO7_gen_output0_spg_143_143_struct_000017_spg143_relaxed.cif,0.99849296,-0.8081739879531422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2MnVNiO7_gen_output0_spg_143_143_struct_000017_spg143_relaxed.cif,-1.7777687,Li2MnVNiO7_gen_output0_spg_143_143_struct_000017_spg143,2.4166666666666665,1.4409680388158819
CrystalFormer-alex20,formula_LiAl2AuS4_gen_output1_spg_82_82_struct_000089_spg82_relaxed.cif,1.00116,-0.4043608349137675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl2AuS4_gen_output1_spg_82_82_struct_000089_spg82_relaxed.cif,-1.277897,LiAl2AuS4_gen_output1_spg_82_82_struct_000089_spg82,3.5,0.5
CrystalFormer-alex20,formula_Li3PtPb3_gen_output0_spg_176_176_struct_000036_spg176_relaxed.cif,-0.0015998557,-1.2655951365488578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3PtPb3_gen_output0_spg_176_176_struct_000036_spg176_relaxed.cif,-0.29610357,Li3PtPb3_gen_output0_spg_176_176_struct_000036_spg176,6.0,0.0
CrystalFormer-alex20,formula_LiAlSb_gen_output1_spg_129_129_struct_000092_spg129_relaxed.cif,-0.0009350702,8.593962879433646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlSb_gen_output1_spg_129_129_struct_000092_spg129_relaxed.cif,-0.32182536,LiAlSb_gen_output1_spg_129_129_struct_000092_spg129,10.0,1.4142135623730951
CrystalFormer-alex20,formula_Li2RhCl6_gen_output0_spg_136_136_struct_000008_spg136_relaxed.cif,-0.00048172846,-0.9722101470535536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2RhCl6_gen_output0_spg_136_136_struct_000008_spg136_relaxed.cif,-1.3926964,Li2RhCl6_gen_output0_spg_136_136_struct_000008_spg136,3.111111111111111,2.078698548207745
CrystalFormer-alex20,formula_Li2GaS4_gen_output0_spg_122_122_struct_000274_spg122_relaxed.cif,0.99862194,-7.425222915315018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GaS4_gen_output0_spg_122_122_struct_000274_spg122_relaxed.cif,-1.0800713,Li2GaS4_gen_output0_spg_122_122_struct_000274_spg122,4.0,0.0
CrystalFormer-alex20,formula_LiCdGaSiO6_gen_output0_spg_7_7_struct_000009_spg7_relaxed.cif,0.99871063,-0.3952911457090717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCdGaSiO6_gen_output0_spg_7_7_struct_000009_spg7_relaxed.cif,-1.9969625,LiCdGaSiO6_gen_output0_spg_7_7_struct_000009_spg7,2.1,1.2206555615733703
CrystalFormer-alex20,formula_LiAlIr_gen_output0_spg_107_107_struct_000065_spg107_relaxed.cif,-0.00012103468,-0.0483824579582906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlIr_gen_output0_spg_107_107_struct_000065_spg107_relaxed.cif,-0.65192264,LiAlIr_gen_output0_spg_107_107_struct_000065_spg107,9.333333333333334,0.4714045207910317
CrystalFormer-alex20,formula_Li2TmMgAu2_gen_output1_spg_164_164_struct_000027_spg164_relaxed.cif,-0.0006635636,-0.7232910675733067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TmMgAu2_gen_output1_spg_164_164_struct_000027_spg164_relaxed.cif,-0.5831507,Li2TmMgAu2_gen_output1_spg_164_164_struct_000027_spg164,8.0,3.7859388972001824
CrystalFormer-alex20,formula_Li3CoNiPSO7_gen_output3_spg_1_1_struct_000080_spg1_relaxed.cif,0.99927473,-0.2693786029019063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3CoNiPSO7_gen_output3_spg_1_1_struct_000080_spg1_relaxed.cif,-1.7114475,Li3CoNiPSO7_gen_output3_spg_1_1_struct_000080_spg1,2.0714285714285716,1.1627728997214077
CrystalFormer-alex20,formula_Li2NiN4_gen_output0_spg_13_13_struct_000081_spg13_relaxed.cif,0.9982588,-7.49375015607625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2NiN4_gen_output0_spg_13_13_struct_000081_spg13_relaxed.cif,-0.25965422,Li2NiN4_gen_output0_spg_13_13_struct_000081_spg13,2.0,1.6903085094570331
CrystalFormer-alex20,formula_Li2TlPd_gen_output0_spg_35_35_struct_000008_spg35_relaxed.cif,-0.0024085455,-1.2444867287822317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TlPd_gen_output0_spg_35_35_struct_000008_spg35_relaxed.cif,-0.31802142,Li2TlPd_gen_output0_spg_35_35_struct_000008_spg35,9.0,0.0
CrystalFormer-alex20,formula_LiAc2ErSe5_gen_output0_spg_36_36_struct_000006_spg36_relaxed.cif,1.0000595,-9.054274628448657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAc2ErSe5_gen_output0_spg_36_36_struct_000006_spg36_relaxed.cif,-2.1656368,LiAc2ErSe5_gen_output0_spg_36_36_struct_000006_spg36,3.888888888888889,2.5579698740491863
CrystalFormer-alex20,formula_Li3Ga3Hg_gen_output0_spg_176_176_struct_000040_spg176_relaxed.cif,-0.0024418607,-1.3272433712524734e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Ga3Hg_gen_output0_spg_176_176_struct_000040_spg176_relaxed.cif,-0.30596206,Li3Ga3Hg_gen_output0_spg_176_176_struct_000040_spg176,12.0,0.0
CrystalFormer-alex20,formula_Li2Ni(Bi2Pd)2_gen_output0_spg_156_156_struct_000167_spg156_relaxed.cif,-0.0011926368,-2.5339186170236423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Ni(Bi2Pd)2_gen_output0_spg_156_156_struct_000167_spg156_relaxed.cif,-0.17399296,Li2Ni(Bi2Pd)2_gen_output0_spg_156_156_struct_000167_spg156,4.111111111111111,1.3698697784375504
CrystalFormer-alex20,formula_Li3Mn_gen_output1_spg_25_25_struct_000074_spg25_relaxed.cif,-0.0005745888,-0.0544927078833891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Mn_gen_output1_spg_25_25_struct_000074_spg25_relaxed.cif,0.19541377,Li3Mn_gen_output1_spg_25_25_struct_000074_spg25,12.0,0.0
CrystalFormer-alex20,formula_Li2Zn_gen_output0_spg_141_141_struct_000017_spg141_relaxed.cif,-0.0026283003,-1.793244183942478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Zn_gen_output0_spg_141_141_struct_000017_spg141_relaxed.cif,-0.114749745,Li2Zn_gen_output0_spg_141_141_struct_000017_spg141,8.0,0.0
CrystalFormer-alex20,formula_Li3TcCl8_gen_output0_spg_21_21_struct_000002_spg21_relaxed.cif,1.0010023,-0.0108198497918156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3TcCl8_gen_output0_spg_21_21_struct_000002_spg21_relaxed.cif,-1.6092702,Li3TcCl8_gen_output0_spg_21_21_struct_000002_spg21,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Li3Al2AgAu2_gen_output1_spg_25_25_struct_000080_spg25_relaxed.cif,-0.0016965792,-2.849458252126985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Al2AgAu2_gen_output1_spg_25_25_struct_000080_spg25_relaxed.cif,-0.34235424,Li3Al2AgAu2_gen_output1_spg_25_25_struct_000080_spg25,5.75,1.479019945774904
CrystalFormer-alex20,formula_Li2Mg3Pb_gen_output1_spg_6_6_struct_000051_spg6_relaxed.cif,-4.7259033e-05,-0.0328351130640246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg3Pb_gen_output1_spg_6_6_struct_000051_spg6_relaxed.cif,-0.1314004,Li2Mg3Pb_gen_output1_spg_6_6_struct_000051_spg6,7.666666666666667,0.7453559924999298
CrystalFormer-alex20,formula_Li4Sm3Pd4_gen_output0_spg_71_71_struct_000018_spg71_relaxed.cif,-0.0011186078,-0.7466435717707919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Sm3Pd4_gen_output0_spg_71_71_struct_000018_spg71_relaxed.cif,-0.5660132,Li4Sm3Pd4_gen_output0_spg_71_71_struct_000018_spg71,6.181818181818182,2.917601188342039
CrystalFormer-alex20,formula_Li3(Hg2Au)2_gen_output0_spg_64_64_struct_000077_spg64_relaxed.cif,-0.0042771846,-0.4602690975541372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3(Hg2Au)2_gen_output0_spg_64_64_struct_000077_spg64_relaxed.cif,-0.32527214,Li3(Hg2Au)2_gen_output0_spg_64_64_struct_000077_spg64,7.555555555555555,1.5713484026367721
CrystalFormer-alex20,formula_LiCaAs2Rh_gen_output0_spg_119_119_struct_000019_spg119_relaxed.cif,-0.0006641261,-0.3908123212618896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaAs2Rh_gen_output0_spg_119_119_struct_000019_spg119_relaxed.cif,-0.8330265,LiCaAs2Rh_gen_output0_spg_119_119_struct_000019_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Li2ZnI4_gen_output0_spg_121_121_struct_000021_spg121_relaxed.cif,0.9974855,-0.0393666330195086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2ZnI4_gen_output0_spg_121_121_struct_000021_spg121_relaxed.cif,-1.0212969,Li2ZnI4_gen_output0_spg_121_121_struct_000021_spg121,3.4285714285714284,0.49487165930539356
CrystalFormer-alex20,formula_Li2WSe4_gen_output0_spg_111_111_struct_000054_spg111_relaxed.cif,0.9981561,-0.0025960350386867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2WSe4_gen_output0_spg_111_111_struct_000054_spg111_relaxed.cif,-1.0751871,Li2WSe4_gen_output0_spg_111_111_struct_000054_spg111,2.2857142857142856,1.4846149779161804
CrystalFormer-alex20,formula_Li5MgAl3_gen_output0_spg_46_46_struct_000053_spg46_relaxed.cif,-0.00047926977,-3.79532301052179e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5MgAl3_gen_output0_spg_46_46_struct_000053_spg46_relaxed.cif,-0.11595537,Li5MgAl3_gen_output0_spg_46_46_struct_000053_spg46,8.222222222222221,2.57240820062005
CrystalFormer-alex20,formula_Li4Mg2Hg3_gen_output0_spg_156_156_struct_000029_spg156_relaxed.cif,-0.004246313,-1.827950664455965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Mg2Hg3_gen_output0_spg_156_156_struct_000029_spg156_relaxed.cif,-0.24168602,Li4Mg2Hg3_gen_output0_spg_156_156_struct_000029_spg156,6.555555555555555,3.095197394929804
CrystalFormer-alex20,formula_Li5Tl2Hg_gen_output13_spg_139_139_struct_000093_spg139_relaxed.cif,-0.002001144,-1.4226101421741205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Tl2Hg_gen_output13_spg_139_139_struct_000093_spg139_relaxed.cif,-0.26395342,Li5Tl2Hg_gen_output13_spg_139_139_struct_000093_spg139,8.0,0.0
CrystalFormer-alex20,formula_Li4Ni3_gen_output0_spg_176_176_struct_000044_spg176_relaxed.cif,-0.002407007,-1.5827941023439785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Ni3_gen_output0_spg_176_176_struct_000044_spg176_relaxed.cif,-0.011064127,Li4Ni3_gen_output0_spg_176_176_struct_000044_spg176,9.857142857142858,0.9897433186107872
CrystalFormer-alex20,formula_LiAcH6Os_gen_output3_spg_187_187_struct_000027_spg187_relaxed.cif,0.9954854,-4.688223069095225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAcH6Os_gen_output3_spg_187_187_struct_000027_spg187_relaxed.cif,-0.54279876,LiAcH6Os_gen_output3_spg_187_187_struct_000027_spg187,3.3333333333333335,3.681787005729087
CrystalFormer-alex20,formula_Li3PmTe3_gen_output2_spg_148_148_struct_000052_spg148_relaxed.cif,0.9991493,-1.5650440238610373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3PmTe3_gen_output2_spg_148_148_struct_000052_spg148_relaxed.cif,-1.3211969,Li3PmTe3_gen_output2_spg_148_148_struct_000052_spg148,4.285714285714286,0.6998542122237652
CrystalFormer-alex20,formula_LiAlTlGa2_gen_output1_spg_119_119_struct_000050_spg119_relaxed.cif,-0.0019230805,-0.2843637366255512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlTlGa2_gen_output1_spg_119_119_struct_000050_spg119_relaxed.cif,-0.12731579,LiAlTlGa2_gen_output1_spg_119_119_struct_000050_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_LiBiCl3_gen_output0_spg_161_161_struct_000106_spg161_relaxed.cif,1.0008453,-5.151918785889076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBiCl3_gen_output0_spg_161_161_struct_000106_spg161_relaxed.cif,-1.5492973,LiBiCl3_gen_output0_spg_161_161_struct_000106_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_LiCdInI4_gen_output1_spg_11_11_struct_000047_spg11_relaxed.cif,0.9967102,-0.1445894158049628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCdInI4_gen_output1_spg_11_11_struct_000047_spg11_relaxed.cif,-0.81008446,LiCdInI4_gen_output1_spg_11_11_struct_000047_spg11,3.2857142857142856,1.749635530559413
CrystalFormer-alex20,formula_Li2PbCl4_gen_output0_spg_121_121_struct_000078_spg121_relaxed.cif,1.0012157,-1.2624794499864191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PbCl4_gen_output0_spg_121_121_struct_000078_spg121_relaxed.cif,-1.848726,Li2PbCl4_gen_output0_spg_121_121_struct_000078_spg121,2.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Li3(SiTc)4_gen_output0_spg_217_217_struct_000015_spg217_relaxed.cif,0.0047379322,-2.384280188484998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3(SiTc)4_gen_output0_spg_217_217_struct_000015_spg217_relaxed.cif,-0.37948978,Li3(SiTc)4_gen_output0_spg_217_217_struct_000015_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_Li3Tl(CrBr3)4_gen_output0_spg_155_155_struct_000148_spg155_relaxed.cif,0.9975054,-0.6971424326418872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Tl(CrBr3)4_gen_output0_spg_155_155_struct_000148_spg155_relaxed.cif,-1.1186154,Li3Tl(CrBr3)4_gen_output0_spg_155_155_struct_000148_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Li3Sn2Rh_gen_output0_spg_194_194_struct_000185_spg194_relaxed.cif,0.001372084,-3.0143553825582736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Sn2Rh_gen_output0_spg_194_194_struct_000185_spg194_relaxed.cif,-0.42831588,Li3Sn2Rh_gen_output0_spg_194_194_struct_000185_spg194,7.333333333333333,4.714045207910317
CrystalFormer-alex20,formula_Li4Si8Pd_gen_output0_spg_25_25_struct_000034_spg25_relaxed.cif,0.0005399734,-2.2540476932930704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Si8Pd_gen_output0_spg_25_25_struct_000034_spg25_relaxed.cif,-0.008240536,Li4Si8Pd_gen_output0_spg_25_25_struct_000034_spg25,8.153846153846153,3.5267364265685077
CrystalFormer-alex20,formula_Li3TmSe3_gen_output4_spg_148_148_struct_000058_spg148_relaxed.cif,1.0004942,-2.0562721387396685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3TmSe3_gen_output4_spg_148_148_struct_000058_spg148_relaxed.cif,-1.6736051,Li3TmSe3_gen_output4_spg_148_148_struct_000058_spg148,4.285714285714286,0.6998542122237652
CrystalFormer-alex20,formula_Li2ScAlI6_gen_output0_spg_146_146_struct_000129_spg146_relaxed.cif,0.99739563,-0.024616078754515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2ScAlI6_gen_output0_spg_146_146_struct_000129_spg146_relaxed.cif,-1.0912766,Li2ScAlI6_gen_output0_spg_146_146_struct_000129_spg146,4.2,1.4696938456699067
CrystalFormer-alex20,formula_Li2GaI4_gen_output0_spg_121_121_struct_000128_spg121_relaxed.cif,0.998147,-0.0581264057712859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GaI4_gen_output0_spg_121_121_struct_000128_spg121_relaxed.cif,-1.0674924,Li2GaI4_gen_output0_spg_121_121_struct_000128_spg121,3.4285714285714284,0.49487165930539356
CrystalFormer-alex20,formula_LiBH3_gen_output0_spg_173_173_struct_000007_spg173_relaxed.cif,0.99475014,-16.505673922144908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBH3_gen_output0_spg_173_173_struct_000007_spg173_relaxed.cif,-0.30707204,LiBH3_gen_output0_spg_173_173_struct_000007_spg173,2.4,1.9595917942265424
CrystalFormer-alex20,formula_Li2Tl6Sn_gen_output2_spg_136_136_struct_000011_spg136_relaxed.cif,0.0010582544,-4.852096593203638e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Tl6Sn_gen_output2_spg_136_136_struct_000011_spg136_relaxed.cif,-0.099463135,Li2Tl6Sn_gen_output2_spg_136_136_struct_000011_spg136,12.0,0.0
CrystalFormer-alex20,formula_Li2NbV2WO12_gen_output0_spg_1_1_struct_000039_spg1_relaxed.cif,0.9999654,-0.5210056145206228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2NbV2WO12_gen_output0_spg_1_1_struct_000039_spg1_relaxed.cif,-2.277865,Li2NbV2WO12_gen_output0_spg_1_1_struct_000039_spg1,2.0555555555555554,1.2234841969747356
CrystalFormer-alex20,formula_Li2CuTcO5_gen_output1_spg_7_7_struct_000016_spg7_relaxed.cif,0.000400953,-0.7345124275364238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2CuTcO5_gen_output1_spg_7_7_struct_000016_spg7_relaxed.cif,-1.82965,Li2CuTcO5_gen_output1_spg_7_7_struct_000016_spg7,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Li2VNO_gen_output0_spg_9_9_struct_000024_spg9_relaxed.cif,0.93108726,-0.0108142740147253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2VNO_gen_output0_spg_9_9_struct_000024_spg9_relaxed.cif,-1.5820342,Li2VNO_gen_output0_spg_9_9_struct_000024_spg9,3.8,0.7483314773547882
CrystalFormer-alex20,formula_LiBe17Al_gen_output2_spg_160_160_struct_000007_spg160_relaxed.cif,-0.0019330755,-3.513396476565119e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBe17Al_gen_output2_spg_160_160_struct_000007_spg160_relaxed.cif,-0.021331325,LiBe17Al_gen_output2_spg_160_160_struct_000007_spg160,9.526315789473685,2.908579343083811
CrystalFormer-alex20,formula_LiCaSiF5_gen_output1_spg_9_9_struct_000040_spg9_relaxed.cif,1.0001125,-0.3035850190844759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaSiF5_gen_output1_spg_9_9_struct_000040_spg9_relaxed.cif,-3.3443224,LiCaSiF5_gen_output1_spg_9_9_struct_000040_spg9,2.25,1.479019945774904
CrystalFormer-alex20,formula_Li5(CaHg2)2_gen_output0_spg_69_69_struct_000040_spg69_relaxed.cif,-0.001269795,-1.0962632639756107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5(CaHg2)2_gen_output0_spg_69_69_struct_000040_spg69_relaxed.cif,-0.38899022,Li5(CaHg2)2_gen_output0_spg_69_69_struct_000040_spg69,6.909090909090909,1.8807418968706546
CrystalFormer-alex20,formula_Li2Sm2TmMg5_gen_output0_spg_127_127_struct_000103_spg127_relaxed.cif,-0.00030649826,-6.007571673262905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Sm2TmMg5_gen_output0_spg_127_127_struct_000103_spg127_relaxed.cif,-0.03982888,Li2Sm2TmMg5_gen_output0_spg_127_127_struct_000103_spg127,4.8,2.2271057451320084
CrystalFormer-alex20,formula_Li2TlGa_gen_output0_spg_51_51_struct_000057_spg51_relaxed.cif,-0.002979651,-3.0607438177131435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TlGa_gen_output0_spg_51_51_struct_000057_spg51_relaxed.cif,-0.26613316,Li2TlGa_gen_output0_spg_51_51_struct_000057_spg51,8.0,0.0
CrystalFormer-alex20,formula_Li3H2Pd2Rh_gen_output0_spg_43_43_struct_000037_spg43_relaxed.cif,0.00017369539,-0.2986455947557374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3H2Pd2Rh_gen_output0_spg_43_43_struct_000037_spg43_relaxed.cif,-0.43950197,Li3H2Pd2Rh_gen_output0_spg_43_43_struct_000037_spg43,1.75,0.4330127018922193
CrystalFormer-alex20,formula_LiCd8_gen_output3_spg_65_65_struct_000094_spg65_relaxed.cif,-0.0043633394,-1.066914886389948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCd8_gen_output3_spg_65_65_struct_000094_spg65_relaxed.cif,-0.054937348,LiCd8_gen_output3_spg_65_65_struct_000094_spg65,4.444444444444445,1.257078722109418
CrystalFormer-alex20,formula_Li2Cu2Si_gen_output0_spg_150_150_struct_000038_spg150_relaxed.cif,7.701665e-05,-1.2111354926234223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Cu2Si_gen_output0_spg_150_150_struct_000038_spg150_relaxed.cif,-0.2394484,Li2Cu2Si_gen_output0_spg_150_150_struct_000038_spg150,5.6,1.3564659966250536
CrystalFormer-alex20,formula_Li2TiVO5F3_gen_output1_spg_7_7_struct_000047_spg7_relaxed.cif,0.9999287,-0.8351782140681024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TiVO5F3_gen_output1_spg_7_7_struct_000047_spg7_relaxed.cif,-2.4445806,Li2TiVO5F3_gen_output1_spg_7_7_struct_000047_spg7,2.5,1.3228756555322954
CrystalFormer-alex20,formula_Li2MnNi(PO4)2_gen_output2_spg_5_5_struct_000070_spg5_relaxed.cif,1.0006481,-0.5022558039774306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2MnNi(PO4)2_gen_output2_spg_5_5_struct_000070_spg5_relaxed.cif,-2.4393678,Li2MnNi(PO4)2_gen_output2_spg_5_5_struct_000070_spg5,2.2857142857142856,1.4846149779161806
CrystalFormer-alex20,formula_Li2ScInSe4_gen_output0_spg_10_10_struct_000284_spg10_relaxed.cif,0.9998596,4.782962972119915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2ScInSe4_gen_output0_spg_10_10_struct_000284_spg10_relaxed.cif,-1.31825,Li2ScInSe4_gen_output0_spg_10_10_struct_000284_spg10,6.0,0.0
CrystalFormer-alex20,formula_Li3MgF6_gen_output0_spg_167_167_struct_000125_spg167_relaxed.cif,1.000913,-0.8941786520191131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3MgF6_gen_output0_spg_167_167_struct_000125_spg167_relaxed.cif,-3.174113,Li3MgF6_gen_output0_spg_167_167_struct_000125_spg167,3.6,0.9165151389911681
CrystalFormer-alex20,formula_Li5GaPd6_gen_output1_spg_65_65_struct_000012_spg65_relaxed.cif,-0.001643043,-1.487810425563151e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5GaPd6_gen_output1_spg_65_65_struct_000012_spg65_relaxed.cif,-0.5362183,Li5GaPd6_gen_output1_spg_65_65_struct_000012_spg65,8.0,0.0
CrystalFormer-alex20,formula_Li4Rh5_gen_output1_spg_193_193_struct_000075_spg193_relaxed.cif,-0.0018304512,-2.563186552903342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Rh5_gen_output1_spg_193_193_struct_000075_spg193_relaxed.cif,-0.15501897,Li4Rh5_gen_output1_spg_193_193_struct_000075_spg193,6.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_LiAlS2_gen_output1_spg_141_141_struct_000041_spg141_relaxed.cif,0.99708354,-8.480089294889898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlS2_gen_output1_spg_141_141_struct_000041_spg141_relaxed.cif,-1.5137053,LiAlS2_gen_output1_spg_141_141_struct_000041_spg141,5.0,0.7071067811865476
CrystalFormer-alex20,formula_Li2Mn2SnSe6_gen_output0_spg_147_147_struct_000046_spg147_relaxed.cif,0.99958503,-1.5360441192507418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mn2SnSe6_gen_output0_spg_147_147_struct_000046_spg147_relaxed.cif,-0.75358856,Li2Mn2SnSe6_gen_output0_spg_147_147_struct_000046_spg147,5.454545454545454,0.49792959773196915
CrystalFormer-alex20,formula_Li2TbSmAu4_gen_output10_spg_166_166_struct_000047_spg166_relaxed.cif,-0.0032204315,-0.6970966357856102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TbSmAu4_gen_output10_spg_166_166_struct_000047_spg166_relaxed.cif,-0.7105911,Li2TbSmAu4_gen_output10_spg_166_166_struct_000047_spg166,5.5,2.598076211353316
CrystalFormer-alex20,formula_Li2LaAlF8_gen_output0_spg_82_82_struct_000047_spg82_relaxed.cif,1.0002551,-5.22128024470365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2LaAlF8_gen_output0_spg_82_82_struct_000047_spg82_relaxed.cif,-3.74133,Li2LaAlF8_gen_output0_spg_82_82_struct_000047_spg82,2.3333333333333335,2.1343747458109497
CrystalFormer-alex20,formula_Li2PaS4_gen_output1_spg_7_7_struct_000044_spg7_relaxed.cif,1.0012722,-7.663910865873551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PaS4_gen_output1_spg_7_7_struct_000044_spg7_relaxed.cif,-1.5982294,Li2PaS4_gen_output1_spg_7_7_struct_000044_spg7,4.857142857142857,0.8329931278350431
CrystalFormer-alex20,formula_Li2GaSe4_gen_output0_spg_141_141_struct_000095_spg141_relaxed.cif,0.9975529,-4.873171127383948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GaSe4_gen_output0_spg_141_141_struct_000095_spg141_relaxed.cif,-0.7600417,Li2GaSe4_gen_output0_spg_141_141_struct_000095_spg141,4.0,1.6903085094570331
CrystalFormer-alex20,formula_Li2SmPd_gen_output1_spg_99_99_struct_000037_spg99_relaxed.cif,-0.0017075837,-1.0363922049928165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SmPd_gen_output1_spg_99_99_struct_000037_spg99_relaxed.cif,-0.40141732,Li2SmPd_gen_output1_spg_99_99_struct_000037_spg99,7.0,2.0
CrystalFormer-alex20,formula_Li2Mg4Hg3_gen_output3_spg_189_189_struct_000084_spg189_relaxed.cif,-0.0026200563,-0.1771281813075109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg4Hg3_gen_output3_spg_189_189_struct_000084_spg189_relaxed.cif,-0.25021774,Li2Mg4Hg3_gen_output3_spg_189_189_struct_000084_spg189,9.555555555555555,2.9101779674908435
CrystalFormer-alex20,formula_Li3NpSe4_gen_output0_spg_13_13_struct_000063_spg13_relaxed.cif,0.97331345,-9.866120342718945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3NpSe4_gen_output0_spg_13_13_struct_000063_spg13_relaxed.cif,-1.4781309,Li3NpSe4_gen_output0_spg_13_13_struct_000063_spg13,4.125,1.3635890143294642
CrystalFormer-alex20,formula_Li2La2Tl_gen_output0_spg_84_84_struct_000014_spg84_relaxed.cif,-0.00049011037,-5.1245067750564886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2La2Tl_gen_output0_spg_84_84_struct_000014_spg84_relaxed.cif,-0.1607232,Li2La2Tl_gen_output0_spg_84_84_struct_000014_spg84,9.2,0.7483314773547883
CrystalFormer-alex20,formula_LiBe4Pd_gen_output5_spg_216_216_struct_000014_spg216_relaxed.cif,-0.001844652,-3.6968989020711813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBe4Pd_gen_output5_spg_216_216_struct_000014_spg216_relaxed.cif,-0.30182517,LiBe4Pd_gen_output5_spg_216_216_struct_000014_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_LiCa2BPt6_gen_output1_spg_59_59_struct_000010_spg59_relaxed.cif,-0.002361495,-0.4720599515981734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCa2BPt6_gen_output1_spg_59_59_struct_000010_spg59_relaxed.cif,-0.7376721,LiCa2BPt6_gen_output1_spg_59_59_struct_000010_spg59,3.4,3.0066592756745814
CrystalFormer-alex20,formula_Li4PmAs2_gen_output1_spg_136_136_struct_000019_spg136_relaxed.cif,3.0204654e-05,-5.3101697327287927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4PmAs2_gen_output1_spg_136_136_struct_000019_spg136_relaxed.cif,-0.84278,Li4PmAs2_gen_output1_spg_136_136_struct_000019_spg136,6.571428571428571,4.746642207381757
CrystalFormer-alex20,formula_Li4SmBi2_gen_output0_spg_136_136_struct_000128_spg136_relaxed.cif,-0.0017194785,-6.186072225820646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4SmBi2_gen_output0_spg_136_136_struct_000128_spg136_relaxed.cif,-0.5956031,Li4SmBi2_gen_output0_spg_136_136_struct_000128_spg136,6.0,1.6903085094570331
CrystalFormer-alex20,formula_Li2MnNi_gen_output2_spg_62_62_struct_000090_spg62_relaxed.cif,-0.0015759543,9.173556478519062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2MnNi_gen_output2_spg_62_62_struct_000090_spg62_relaxed.cif,0.016902164,Li2MnNi_gen_output2_spg_62_62_struct_000090_spg62,8.5,1.118033988749895
CrystalFormer-alex20,formula_Li2Mg3(Hg2Pb)2_gen_output7_spg_2_2_struct_000030_spg2_relaxed.cif,-0.0014685243,-0.3782430526466144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg3(Hg2Pb)2_gen_output7_spg_2_2_struct_000030_spg2_relaxed.cif,-0.20123625,Li2Mg3(Hg2Pb)2_gen_output7_spg_2_2_struct_000030_spg2,6.545454545454546,0.9875254992000195
CrystalFormer-alex20,formula_Li3Pb_gen_output0_spg_223_223_struct_000025_spg223_relaxed.cif,0.002665788,8.970997194718894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Pb_gen_output0_spg_223_223_struct_000025_spg223_relaxed.cif,-0.32508117,Li3Pb_gen_output0_spg_223_223_struct_000025_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_LiAlZnIn_gen_output1_spg_99_99_struct_000047_spg99_relaxed.cif,-0.0022919662,-2.7578069522491684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlZnIn_gen_output1_spg_99_99_struct_000047_spg99_relaxed.cif,-0.12044203,LiAlZnIn_gen_output1_spg_99_99_struct_000047_spg99,6.5,3.774917217635375
CrystalFormer-alex20,formula_Li2PSeS4_gen_output0_spg_7_7_struct_000074_spg7_relaxed.cif,0.9983349,-0.111570625068805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PSeS4_gen_output0_spg_7_7_struct_000074_spg7_relaxed.cif,-0.9004297,Li2PSeS4_gen_output0_spg_7_7_struct_000074_spg7,2.125,1.165922381636102
CrystalFormer-alex20,formula_Li3(SmTl2)2_gen_output0_spg_64_64_struct_000025_spg64_relaxed.cif,-0.00097130984,-0.1048308082737631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3(SmTl2)2_gen_output0_spg_64_64_struct_000025_spg64_relaxed.cif,-0.3200286,Li3(SmTl2)2_gen_output0_spg_64_64_struct_000025_spg64,5.777777777777778,3.488959659579463
CrystalFormer-alex20,formula_LiCaPbCl6_gen_output0_spg_163_163_struct_000105_spg163_relaxed.cif,0.999308,-4.577695871856953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaPbCl6_gen_output0_spg_163_163_struct_000105_spg163_relaxed.cif,-1.9892879,LiCaPbCl6_gen_output0_spg_163_163_struct_000105_spg163,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LiAc(PrSe3)2_gen_output0_spg_146_146_struct_000136_spg146_relaxed.cif,0.9982083,-0.9349641439827578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAc(PrSe3)2_gen_output0_spg_146_146_struct_000136_spg146_relaxed.cif,-1.990348,LiAc(PrSe3)2_gen_output0_spg_146_146_struct_000136_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_Li3Mg4In_gen_output0_spg_25_25_struct_000054_spg25_relaxed.cif,-0.00089523196,-0.4400662673478657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Mg4In_gen_output0_spg_25_25_struct_000054_spg25_relaxed.cif,-0.082936175,Li3Mg4In_gen_output0_spg_25_25_struct_000054_spg25,6.125,3.7228181529588578
CrystalFormer-alex20,formula_Li3In18Pb_gen_output0_spg_200_200_struct_000140_spg200_relaxed.cif,-0.0010668337,-2.10671138597649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3In18Pb_gen_output0_spg_200_200_struct_000140_spg200_relaxed.cif,-0.07286099,Li3In18Pb_gen_output0_spg_200_200_struct_000140_spg200,3.272727272727273,2.1358800226310417
CrystalFormer-alex20,formula_Li3VTe4_gen_output0_spg_215_215_struct_000017_spg215_relaxed.cif,0.9993087,-0.996708934140121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3VTe4_gen_output0_spg_215_215_struct_000017_spg215_relaxed.cif,-0.87334645,Li3VTe4_gen_output0_spg_215_215_struct_000017_spg215,4.0,0.0
CrystalFormer-alex20,formula_Li2MgTlSn_gen_output9_spg_2_2_struct_000039_spg2_relaxed.cif,0.9949384,-7.088373013557023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2MgTlSn_gen_output9_spg_2_2_struct_000039_spg2_relaxed.cif,-0.24518327,Li2MgTlSn_gen_output9_spg_2_2_struct_000039_spg2,9.8,0.9797958971132711
CrystalFormer-alex20,formula_Li2Tl2Ga_gen_output0_spg_72_72_struct_000090_spg72_relaxed.cif,-0.0020310804,-1.2879607520209525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Tl2Ga_gen_output0_spg_72_72_struct_000090_spg72_relaxed.cif,-0.20774278,Li2Tl2Ga_gen_output0_spg_72_72_struct_000090_spg72,5.2,2.712931993250107
CrystalFormer-alex20,formula_Li2ZnRh_gen_output1_spg_25_25_struct_000062_spg25_relaxed.cif,-0.001836285,-0.1107508244996401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2ZnRh_gen_output1_spg_25_25_struct_000062_spg25_relaxed.cif,-0.29455113,Li2ZnRh_gen_output1_spg_25_25_struct_000062_spg25,6.0,3.3166247903554
CrystalFormer-alex20,formula_Li5MnPt_gen_output1_spg_6_6_struct_000070_spg6_relaxed.cif,-0.0015305318,-4.436629027516113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5MnPt_gen_output1_spg_6_6_struct_000070_spg6_relaxed.cif,-0.13295351,Li5MnPt_gen_output1_spg_6_6_struct_000070_spg6,5.714285714285714,2.962348764761103
CrystalFormer-alex20,formula_LiAlAg2F4_gen_output0_spg_121_121_struct_000279_spg121_relaxed.cif,0.0035959631,-0.7727226772772146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlAg2F4_gen_output0_spg_121_121_struct_000279_spg121_relaxed.cif,-2.6181731,LiAlAg2F4_gen_output0_spg_121_121_struct_000279_spg121,3.0,1.0
CrystalFormer-alex20,formula_Li3Al3Tl_gen_output0_spg_176_176_struct_000157_spg176_relaxed.cif,-0.0024565011,-9.379846718227592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Al3Tl_gen_output0_spg_176_176_struct_000157_spg176_relaxed.cif,-0.17619424,Li3Al3Tl_gen_output0_spg_176_176_struct_000157_spg176,11.142857142857142,0.3499271061118826
CrystalFormer-alex20,formula_Li4DySn2_gen_output0_spg_136_136_struct_000016_spg136_relaxed.cif,-0.0011438951,-0.7705918820668265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4DySn2_gen_output0_spg_136_136_struct_000016_spg136_relaxed.cif,-0.5200811,Li4DySn2_gen_output0_spg_136_136_struct_000016_spg136,6.0,1.6903085094570331
CrystalFormer-alex20,formula_Li2CdInSe4_gen_output0_spg_121_121_struct_000125_spg121_relaxed.cif,0.9958335,-0.1878731360663276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2CdInSe4_gen_output0_spg_121_121_struct_000125_spg121_relaxed.cif,-0.95907533,Li2CdInSe4_gen_output0_spg_121_121_struct_000125_spg121,4.0,0.0
CrystalFormer-alex20,formula_Li2LaPtO6_gen_output0_spg_118_118_struct_000010_spg118_relaxed.cif,0.0032925233,-3.725743316982873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2LaPtO6_gen_output0_spg_118_118_struct_000010_spg118_relaxed.cif,-2.0131445,Li2LaPtO6_gen_output0_spg_118_118_struct_000010_spg118,3.6,2.154065922853802
CrystalFormer-alex20,formula_Li4Si6Pt7_gen_output0_spg_229_229_struct_000041_spg229_relaxed.cif,-0.00104874,-0.9883736086478864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Si6Pt7_gen_output0_spg_229_229_struct_000041_spg229_relaxed.cif,-0.7056171,Li4Si6Pt7_gen_output0_spg_229_229_struct_000041_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_LiAlIrAu_gen_output1_spg_44_44_struct_000090_spg44_relaxed.cif,-0.0004792884,-1.0000360688270722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlIrAu_gen_output1_spg_44_44_struct_000090_spg44_relaxed.cif,-0.43702364,LiAlIrAu_gen_output1_spg_44_44_struct_000090_spg44,5.5,3.2015621187164243
CrystalFormer-alex20,formula_LiBeF3_gen_output0_spg_33_33_struct_000025_spg33_relaxed.cif,1.0004307,-1.0014993455213963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiBeF3_gen_output0_spg_33_33_struct_000025_spg33_relaxed.cif,-3.3366675,LiBeF3_gen_output0_spg_33_33_struct_000025_spg33,2.0,0.8944271909999159
CrystalFormer-alex20,formula_Li2TlF4_gen_output1_spg_141_141_struct_000051_spg141_relaxed.cif,0.99820125,-3.8613305510274216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TlF4_gen_output1_spg_141_141_struct_000051_spg141_relaxed.cif,-2.7883422,Li2TlF4_gen_output1_spg_141_141_struct_000051_spg141,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Li3Zn2In3_gen_output0_spg_155_155_struct_000082_spg155_relaxed.cif,-0.003521029,-1.663442211600401e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Zn2In3_gen_output0_spg_155_155_struct_000082_spg155_relaxed.cif,-0.21210039,Li3Zn2In3_gen_output0_spg_155_155_struct_000082_spg155,6.0,3.4641016151377544
CrystalFormer-alex20,formula_Li3(Mn2Rh)2_gen_output0_spg_128_128_struct_000019_spg128_relaxed.cif,-0.00081798434,-3.8520163826532734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3(Mn2Rh)2_gen_output0_spg_128_128_struct_000019_spg128_relaxed.cif,0.08150059,Li3(Mn2Rh)2_gen_output0_spg_128_128_struct_000019_spg128,3.5555555555555554,2.499382639822665
CrystalFormer-alex20,formula_Li3Zr2ScS6_gen_output0_spg_12_12_struct_000156_spg12_relaxed.cif,0.0010936968,-2.424336370375341e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Zr2ScS6_gen_output0_spg_12_12_struct_000156_spg12_relaxed.cif,-1.8676564,Li3Zr2ScS6_gen_output0_spg_12_12_struct_000156_spg12,6.0,0.0
CrystalFormer-alex20,formula_Li2NiPN_gen_output1_spg_9_9_struct_000015_spg9_relaxed.cif,0.01688811,-0.0293296886085546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2NiPN_gen_output1_spg_9_9_struct_000015_spg9_relaxed.cif,-0.65525186,Li2NiPN_gen_output1_spg_9_9_struct_000015_spg9,1.4,0.48989794855663565
CrystalFormer-alex20,formula_Li6Ga_gen_output0_spg_3_3_struct_000030_spg3_relaxed.cif,-0.0028304607,-5.11312580993336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6Ga_gen_output0_spg_3_3_struct_000030_spg3_relaxed.cif,-0.088631906,Li6Ga_gen_output0_spg_3_3_struct_000030_spg3,5.0,2.7774602993176543
CrystalFormer-alex20,formula_Li5(SiPd)2_gen_output0_spg_64_64_struct_000081_spg64_relaxed.cif,-0.0022537746,-2.57959736078404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5(SiPd)2_gen_output0_spg_64_64_struct_000081_spg64_relaxed.cif,-0.48057386,Li5(SiPd)2_gen_output0_spg_64_64_struct_000081_spg64,7.555555555555555,0.8314794192830981
CrystalFormer-alex20,formula_Li3(SiNi)4_gen_output0_spg_217_217_struct_000004_spg217_relaxed.cif,0.0024801493,-0.3707492813759078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3(SiNi)4_gen_output0_spg_217_217_struct_000004_spg217_relaxed.cif,-0.42919233,Li3(SiNi)4_gen_output0_spg_217_217_struct_000004_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_LiAc2OsO6_gen_output1_spg_87_87_struct_000040_spg87_relaxed.cif,-0.0004997179,-1.6305172601479023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAc2OsO6_gen_output1_spg_87_87_struct_000040_spg87_relaxed.cif,-2.8221288,LiAc2OsO6_gen_output1_spg_87_87_struct_000040_spg87,4.0,2.5298221281347035
CrystalFormer-alex20,formula_LiCaLa_gen_output0_spg_129_129_struct_000187_spg129_relaxed.cif,-0.0017608479,-4.762195870402977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaLa_gen_output0_spg_129_129_struct_000187_spg129_relaxed.cif,7.1525574e-05,LiCaLa_gen_output0_spg_129_129_struct_000187_spg129,8.333333333333334,3.2998316455372216
CrystalFormer-alex20,formula_Li2ScPd2_gen_output2_spg_127_127_struct_000073_spg127_relaxed.cif,-0.0010271221,-1.9127016769802844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2ScPd2_gen_output2_spg_127_127_struct_000073_spg127_relaxed.cif,-0.6043963,Li2ScPd2_gen_output2_spg_127_127_struct_000073_spg127,5.6,4.758150901348127
CrystalFormer-alex20,formula_Li2SiGeO4_gen_output0_spg_20_20_struct_000021_spg20_relaxed.cif,0.99860394,-5.822795376878379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SiGeO4_gen_output0_spg_20_20_struct_000021_spg20_relaxed.cif,-2.1662729,Li2SiGeO4_gen_output0_spg_20_20_struct_000021_spg20,2.25,0.6614378277661477
CrystalFormer-alex20,formula_Li2SmGe2_gen_output16_spg_139_139_struct_000041_spg139_relaxed.cif,-0.0010154173,-2.189219488342251e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SmGe2_gen_output16_spg_139_139_struct_000041_spg139_relaxed.cif,-0.59579647,Li2SmGe2_gen_output16_spg_139_139_struct_000041_spg139,6.8,4.621688003316537
CrystalFormer-alex20,formula_Li6GaSn2_gen_output0_spg_2_2_struct_000033_spg2_relaxed.cif,-0.0006699711,-1.421878429777635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li6GaSn2_gen_output0_spg_2_2_struct_000033_spg2_relaxed.cif,-0.33830673,Li6GaSn2_gen_output0_spg_2_2_struct_000033_spg2,9.11111111111111,1.852592444503674
CrystalFormer-alex20,formula_Li4ZnRh2_gen_output3_spg_65_65_struct_000088_spg65_relaxed.cif,-0.0029421896,-2.9349160220343884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4ZnRh2_gen_output3_spg_65_65_struct_000088_spg65_relaxed.cif,-0.27389708,Li4ZnRh2_gen_output3_spg_65_65_struct_000088_spg65,6.0,2.0701966780270626
CrystalFormer-alex20,formula_Li4Ga(IrO4)3_gen_output0_spg_155_155_struct_000163_spg155_relaxed.cif,-0.0023982897,-5.559813526745353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Ga(IrO4)3_gen_output0_spg_155_155_struct_000163_spg155_relaxed.cif,-1.5031453,Li4Ga(IrO4)3_gen_output0_spg_155_155_struct_000163_spg155,3.3,1.4177446878757824
CrystalFormer-alex20,formula_Li3(SnPd2)2_gen_output0_spg_164_164_struct_000019_spg164_relaxed.cif,0.0008728802,-1.0880952663177386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3(SnPd2)2_gen_output0_spg_164_164_struct_000019_spg164_relaxed.cif,-0.6119709,Li3(SnPd2)2_gen_output0_spg_164_164_struct_000019_spg164,8.0,0.0
CrystalFormer-alex20,formula_Li3Sb_gen_output0_spg_223_223_struct_000037_spg223_relaxed.cif,0.8716773,-2.484367722969726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Sb_gen_output0_spg_223_223_struct_000037_spg223_relaxed.cif,-0.59158236,Li3Sb_gen_output0_spg_223_223_struct_000037_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_LiCaMg2_gen_output2_spg_8_8_struct_000028_spg8_relaxed.cif,-0.0021298751,-0.0346268007373574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaMg2_gen_output2_spg_8_8_struct_000028_spg8_relaxed.cif,0.011401072,LiCaMg2_gen_output2_spg_8_8_struct_000028_spg8,8.0,0.0
CrystalFormer-alex20,formula_Li2Si3_gen_output0_spg_213_213_struct_000000_spg213_relaxed.cif,0.0009552464,-0.0037386898561429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Si3_gen_output0_spg_213_213_struct_000000_spg213_relaxed.cif,-0.023282543,Li2Si3_gen_output0_spg_213_213_struct_000000_spg213,8.4,2.9393876913398134
CrystalFormer-alex20,formula_Li2TlSnF6_gen_output0_spg_146_146_struct_000188_spg146_relaxed.cif,0.99512815,-8.674420483660924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TlSnF6_gen_output0_spg_146_146_struct_000188_spg146_relaxed.cif,-2.770081,Li2TlSnF6_gen_output0_spg_146_146_struct_000188_spg146,3.0,1.5491933384829668
CrystalFormer-alex20,formula_Li2Tm(CuO3)2_gen_output11_spg_12_12_struct_000077_spg12_relaxed.cif,0.9976058,-1.1094452873948468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Tm(CuO3)2_gen_output11_spg_12_12_struct_000077_spg12_relaxed.cif,-1.9496719,Li2Tm(CuO3)2_gen_output11_spg_12_12_struct_000077_spg12,2.727272727272727,1.6564424689353268
CrystalFormer-alex20,formula_LiCd2Au_gen_output0_spg_99_99_struct_000076_spg99_relaxed.cif,-0.0038954467,-0.56445779070852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCd2Au_gen_output0_spg_99_99_struct_000076_spg99_relaxed.cif,-0.30116636,LiCd2Au_gen_output0_spg_99_99_struct_000076_spg99,9.0,0.0
CrystalFormer-alex20,formula_Li4ScGa2F2_gen_output0_spg_77_77_struct_000003_spg77_relaxed.cif,0.004005894,-1.3871308771749076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4ScGa2F2_gen_output0_spg_77_77_struct_000003_spg77_relaxed.cif,-1.5101335,Li4ScGa2F2_gen_output0_spg_77_77_struct_000003_spg77,2.6666666666666665,1.4142135623730951
CrystalFormer-alex20,formula_Li4Ga2Hg3Au2_gen_output3_spg_2_2_struct_000050_spg2_relaxed.cif,-0.0020986423,-9.716846934004545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Ga2Hg3Au2_gen_output3_spg_2_2_struct_000050_spg2_relaxed.cif,-0.33929914,Li4Ga2Hg3Au2_gen_output3_spg_2_2_struct_000050_spg2,5.2727272727272725,1.8136306675690912
CrystalFormer-alex20,formula_Li2SbF6_gen_output0_spg_162_162_struct_000021_spg162_relaxed.cif,1.001314,-10.303525729610955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SbF6_gen_output0_spg_162_162_struct_000021_spg162_relaxed.cif,-2.9404073,Li2SbF6_gen_output0_spg_162_162_struct_000021_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Li2DyScF8_gen_output0_spg_119_119_struct_000015_spg119_relaxed.cif,1.0027212,-0.0280348182239329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2DyScF8_gen_output0_spg_119_119_struct_000015_spg119_relaxed.cif,-3.9591248,Li2DyScF8_gen_output0_spg_119_119_struct_000015_spg119,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Li2Zn5In2_gen_output1_spg_71_71_struct_000094_spg71_relaxed.cif,-0.0033459514,-1.78894583880026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Zn5In2_gen_output1_spg_71_71_struct_000094_spg71_relaxed.cif,-0.15465678,Li2Zn5In2_gen_output1_spg_71_71_struct_000094_spg71,4.444444444444445,2.454524670486058
CrystalFormer-alex20,formula_Li3Mg3Pb2_gen_output4_spg_1_1_struct_000056_spg1_relaxed.cif,0.00087880343,-0.0270327870057817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Mg3Pb2_gen_output4_spg_1_1_struct_000056_spg1_relaxed.cif,-0.17633216,Li3Mg3Pb2_gen_output4_spg_1_1_struct_000056_spg1,10.75,1.3919410907075054
CrystalFormer-alex20,formula_Li3Zn_gen_output15_spg_194_194_struct_000012_spg194_relaxed.cif,-0.0025658906,-2.019206593849318e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Zn_gen_output15_spg_194_194_struct_000012_spg194_relaxed.cif,-0.11543022,Li3Zn_gen_output15_spg_194_194_struct_000012_spg194,12.0,0.0
CrystalFormer-alex20,formula_Li2V4Si2Ni2B6W_gen_output0_spg_3_3_struct_000067_spg3_relaxed.cif,0.00011360645,-5.4874877175766406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2V4Si2Ni2B6W_gen_output0_spg_3_3_struct_000067_spg3_relaxed.cif,-0.34700912,Li2V4Si2Ni2B6W_gen_output0_spg_3_3_struct_000067_spg3,2.588235294117647,1.816875907233
CrystalFormer-alex20,formula_Li5Mn2Rh_gen_output5_spg_166_166_struct_000091_spg166_relaxed.cif,-0.00036762655,-1.4508428593396607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Mn2Rh_gen_output5_spg_166_166_struct_000091_spg166_relaxed.cif,0.13987005,Li5Mn2Rh_gen_output5_spg_166_166_struct_000091_spg166,6.75,3.072051431861127
CrystalFormer-alex20,formula_Li4Al4Tl_gen_output0_spg_87_87_struct_000096_spg87_relaxed.cif,-0.0018769726,-1.0690761963292557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Al4Tl_gen_output0_spg_87_87_struct_000096_spg87_relaxed.cif,-0.1518177,Li4Al4Tl_gen_output0_spg_87_87_struct_000096_spg87,9.11111111111111,0.9938079899999065
CrystalFormer-alex20,formula_Li2CaVO4_gen_output0_spg_31_31_struct_000041_spg31_relaxed.cif,0.99745095,-0.2137061455291831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2CaVO4_gen_output0_spg_31_31_struct_000041_spg31_relaxed.cif,-2.6806734,Li2CaVO4_gen_output0_spg_31_31_struct_000041_spg31,3.25,0.9682458365518543
CrystalFormer-alex20,formula_LiAlTl_gen_output11_spg_63_63_struct_000081_spg63_relaxed.cif,-0.0019689798,-0.200103365927372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAlTl_gen_output11_spg_63_63_struct_000081_spg63_relaxed.cif,-0.13491382,LiAlTl_gen_output11_spg_63_63_struct_000081_spg63,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_LiAl2TlI8_gen_output0_spg_147_147_struct_000069_spg147_relaxed.cif,0.99818003,-0.700477434838036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl2TlI8_gen_output0_spg_147_147_struct_000069_spg147_relaxed.cif,-1.0578341,LiAl2TlI8_gen_output0_spg_147_147_struct_000069_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_Li3CdCuF4_gen_output0_spg_215_215_struct_000032_spg215_relaxed.cif,-0.0017883703,-4.549905268688092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3CdCuF4_gen_output0_spg_215_215_struct_000032_spg215_relaxed.cif,-2.1294246,Li3CdCuF4_gen_output0_spg_215_215_struct_000032_spg215,2.6666666666666665,1.4907119849998598
CrystalFormer-alex20,formula_Li3OsN4_gen_output0_spg_121_121_struct_000169_spg121_relaxed.cif,0.9964745,-0.0652170138657534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3OsN4_gen_output0_spg_121_121_struct_000169_spg121_relaxed.cif,-0.4155406,Li3OsN4_gen_output0_spg_121_121_struct_000169_spg121,2.5,1.5
CrystalFormer-alex20,formula_Li2SmIn2_gen_output6_spg_139_139_struct_000054_spg139_relaxed.cif,-0.002104506,-1.0077967862210306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SmIn2_gen_output6_spg_139_139_struct_000054_spg139_relaxed.cif,-0.34500557,Li2SmIn2_gen_output6_spg_139_139_struct_000054_spg139,6.8,1.4696938456699067
CrystalFormer-alex20,formula_Li2PrF6_gen_output0_spg_162_162_struct_000014_spg162_relaxed.cif,0.99946153,-1.718324761067049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2PrF6_gen_output0_spg_162_162_struct_000014_spg162_relaxed.cif,-3.4841359,Li2PrF6_gen_output0_spg_162_162_struct_000014_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Li4Mg5Hg4_gen_output0_spg_87_87_struct_000056_spg87_relaxed.cif,-0.0024732351,-1.4975800478797926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Mg5Hg4_gen_output0_spg_87_87_struct_000056_spg87_relaxed.cif,-0.23151833,Li4Mg5Hg4_gen_output0_spg_87_87_struct_000056_spg87,9.846153846153847,1.7473564140923918
CrystalFormer-alex20,formula_Li5La2Sc_gen_output10_spg_139_139_struct_000030_spg139_relaxed.cif,-0.0015121624,-1.4850839308708906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5La2Sc_gen_output10_spg_139_139_struct_000030_spg139_relaxed.cif,0.16100842,Li5La2Sc_gen_output10_spg_139_139_struct_000030_spg139,7.5,0.5
CrystalFormer-alex20,formula_Li2FeTcO5F_gen_output0_spg_7_7_struct_000044_spg7_relaxed.cif,0.9985287,-0.5562746546557742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2FeTcO5F_gen_output0_spg_7_7_struct_000044_spg7_relaxed.cif,-2.041174,Li2FeTcO5F_gen_output0_spg_7_7_struct_000044_spg7,2.2,0.9797958971132712
CrystalFormer-alex20,formula_Li3MgZn3_gen_output0_spg_182_182_struct_000039_spg182_relaxed.cif,-0.0038006492,-4.845794187751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3MgZn3_gen_output0_spg_182_182_struct_000039_spg182_relaxed.cif,-0.10120017,Li3MgZn3_gen_output0_spg_182_182_struct_000039_spg182,7.714285714285714,0.6998542122237652
CrystalFormer-alex20,formula_LiCa2Sn_gen_output1_spg_6_6_struct_000024_spg6_relaxed.cif,-0.0009998567,-0.0717196295910636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCa2Sn_gen_output1_spg_6_6_struct_000024_spg6_relaxed.cif,-0.4996885,LiCa2Sn_gen_output1_spg_6_6_struct_000024_spg6,4.5,2.5
CrystalFormer-alex20,formula_Li3Au_gen_output0_spg_223_223_struct_000014_spg223_relaxed.cif,-0.00589104,-2.1830208181638546e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Au_gen_output0_spg_223_223_struct_000014_spg223_relaxed.cif,-0.4161326,Li3Au_gen_output0_spg_223_223_struct_000014_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Li2Tb2UTe6_gen_output7_spg_12_12_struct_000021_spg12_relaxed.cif,0.99641526,-1.4000628514890897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Tb2UTe6_gen_output7_spg_12_12_struct_000021_spg12_relaxed.cif,-1.448683,Li2Tb2UTe6_gen_output7_spg_12_12_struct_000021_spg12,5.454545454545454,0.49792959773196926
CrystalFormer-alex20,formula_Li3GaTe4_gen_output0_spg_121_121_struct_000071_spg121_relaxed.cif,1.0000167,-1.0462357653483352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3GaTe4_gen_output0_spg_121_121_struct_000071_spg121_relaxed.cif,-0.7755438,Li3GaTe4_gen_output0_spg_121_121_struct_000071_spg121,4.0,0.0
CrystalFormer-alex20,formula_Li3Mg3Sn4_gen_output0_spg_220_220_struct_000048_spg220_relaxed.cif,0.00023251027,-2.1793680690997426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Mg3Sn4_gen_output0_spg_220_220_struct_000048_spg220_relaxed.cif,-0.15704693,Li3Mg3Sn4_gen_output0_spg_220_220_struct_000048_spg220,6.0,2.449489742783178
CrystalFormer-alex20,formula_Li3Al2Tl_gen_output1_spg_65_65_struct_000075_spg65_relaxed.cif,-0.0024390593,-1.806353679829243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Al2Tl_gen_output1_spg_65_65_struct_000075_spg65_relaxed.cif,-0.16964234,Li3Al2Tl_gen_output1_spg_65_65_struct_000075_spg65,8.666666666666666,0.9428090415820632
CrystalFormer-alex20,formula_Li2Sm(Zn4Ga)2_gen_output0_spg_69_69_struct_000022_spg69_relaxed.cif,-0.0027083382,-0.3307103199903035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Sm(Zn4Ga)2_gen_output0_spg_69_69_struct_000022_spg69_relaxed.cif,-0.24952686,Li2Sm(Zn4Ga)2_gen_output0_spg_69_69_struct_000022_spg69,7.6923076923076925,4.285657931441267
CrystalFormer-alex20,formula_Li3MgPb2_gen_output0_spg_51_51_struct_000066_spg51_relaxed.cif,0.9952749,-0.3524422027320623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3MgPb2_gen_output0_spg_51_51_struct_000066_spg51_relaxed.cif,-0.17916156,Li3MgPb2_gen_output0_spg_51_51_struct_000066_spg51,5.333333333333333,2.054804667656325
CrystalFormer-alex20,formula_Li2Si_gen_output2_spg_227_227_struct_000080_spg227_relaxed.cif,-0.0007828772,-5.572188840979061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Si_gen_output2_spg_227_227_struct_000080_spg227_relaxed.cif,-0.06909777,Li2Si_gen_output2_spg_227_227_struct_000080_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Li4Er3ScS8_gen_output13_spg_166_166_struct_000008_spg166_relaxed.cif,1.000218,-2.55184940865662e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Er3ScS8_gen_output13_spg_166_166_struct_000008_spg166_relaxed.cif,-2.1322975,Li4Er3ScS8_gen_output13_spg_166_166_struct_000008_spg166,6.0,0.0
CrystalFormer-alex20,formula_Li3AlI_gen_output1_spg_31_31_struct_000046_spg31_relaxed.cif,-0.002238959,-4.476970688732727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3AlI_gen_output1_spg_31_31_struct_000046_spg31_relaxed.cif,-0.61350083,Li3AlI_gen_output1_spg_31_31_struct_000046_spg31,4.2,1.9390719429665317
CrystalFormer-alex20,formula_LiAuI2_gen_output1_spg_122_122_struct_000033_spg122_relaxed.cif,1.001509,-8.165514827912718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAuI2_gen_output1_spg_122_122_struct_000033_spg122_relaxed.cif,-0.74274004,LiAuI2_gen_output1_spg_122_122_struct_000033_spg122,4.0,0.0
CrystalFormer-alex20,formula_Li4SmCu2_gen_output1_spg_65_65_struct_000037_spg65_relaxed.cif,-0.0012234524,-1.1002740888140896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4SmCu2_gen_output1_spg_65_65_struct_000037_spg65_relaxed.cif,-0.041256964,Li4SmCu2_gen_output1_spg_65_65_struct_000037_spg65,6.0,0.9258200997725514
CrystalFormer-alex20,formula_Li3Si_gen_output2_spg_38_38_struct_000029_spg38_relaxed.cif,-0.00047381595,-3.239888653234999e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Si_gen_output2_spg_38_38_struct_000029_spg38_relaxed.cif,-0.24430437,Li3Si_gen_output2_spg_38_38_struct_000029_spg38,10.5,0.8660254037844386
CrystalFormer-alex20,formula_Li2O_gen_output0_spg_56_56_struct_000000_spg56_relaxed.cif,0.9958409,-3.413396438103006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2O_gen_output0_spg_56_56_struct_000000_spg56_relaxed.cif,-1.9769816,Li2O_gen_output0_spg_56_56_struct_000000_spg56,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Li2O2_gen_output0_spg_138_138_struct_000009_spg138_relaxed.cif,-0.002874758,-24.32012732846512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2O2_gen_output0_spg_138_138_struct_000009_spg138_relaxed.cif,-1.0971588,Li2O2_gen_output0_spg_138_138_struct_000009_spg138,5.0,1.0
CrystalFormer-alex20,formula_Li5PaCd7_gen_output2_spg_44_44_struct_000007_spg44_relaxed.cif,-0.0027979016,-1.303994764690115e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5PaCd7_gen_output2_spg_44_44_struct_000007_spg44_relaxed.cif,-0.142147,Li5PaCd7_gen_output2_spg_44_44_struct_000007_spg44,8.0,1.2403473458920846
CrystalFormer-alex20,formula_Li4Ce3TlO12_gen_output0_spg_155_155_struct_000128_spg155_relaxed.cif,1.003496,-4.046642776269895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Ce3TlO12_gen_output0_spg_155_155_struct_000128_spg155_relaxed.cif,-2.5092952,Li4Ce3TlO12_gen_output0_spg_155_155_struct_000128_spg155,2.4,1.9595917942265428
CrystalFormer-alex20,formula_Li2NpGaIr_gen_output0_spg_59_59_struct_000094_spg59_relaxed.cif,0.00039876997,-2.6241368619863272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2NpGaIr_gen_output0_spg_59_59_struct_000094_spg59_relaxed.cif,-0.22642213,Li2NpGaIr_gen_output0_spg_59_59_struct_000094_spg59,6.0,1.6733200530681511
CrystalFormer-alex20,formula_Li2NiRh3_gen_output5_spg_8_8_struct_000006_spg8_relaxed.cif,-0.0016602203,-0.0930860650434497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2NiRh3_gen_output5_spg_8_8_struct_000006_spg8_relaxed.cif,-0.16412245,Li2NiRh3_gen_output5_spg_8_8_struct_000006_spg8,11.666666666666666,0.4714045207910317
CrystalFormer-alex20,formula_Li2Zn(GaPd)2_gen_output0_spg_26_26_struct_000097_spg26_relaxed.cif,-0.0005281493,-1.2471195059704303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Zn(GaPd)2_gen_output0_spg_26_26_struct_000097_spg26_relaxed.cif,-0.50890386,Li2Zn(GaPd)2_gen_output0_spg_26_26_struct_000097_spg26,8.428571428571429,1.498298354528788
CrystalFormer-alex20,formula_LiCd2SbSe4_gen_output0_spg_42_42_struct_000050_spg42_relaxed.cif,0.99564064,-2.0209184770234647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCd2SbSe4_gen_output0_spg_42_42_struct_000050_spg42_relaxed.cif,-0.6771877,LiCd2SbSe4_gen_output0_spg_42_42_struct_000050_spg42,3.0,0.7071067811865476
CrystalFormer-alex20,formula_Li2CdCl4_gen_output0_spg_111_111_struct_000043_spg111_relaxed.cif,1.0000643,-1.9252622286174765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2CdCl4_gen_output0_spg_111_111_struct_000043_spg111_relaxed.cif,-1.8336774,Li2CdCl4_gen_output0_spg_111_111_struct_000043_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Li2Sc2ZnCd2H(SCl2)3_gen_output5_spg_8_8_struct_000081_spg8_relaxed.cif,0.9997988,-1.594394092826018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Sc2ZnCd2H(SCl2)3_gen_output5_spg_8_8_struct_000081_spg8_relaxed.cif,-1.7254661,Li2Sc2ZnCd2H(SCl2)3_gen_output5_spg_8_8_struct_000081_spg8,2.9411764705882355,1.5893242454242702
CrystalFormer-alex20,formula_Li3Pr(RhO3)4_gen_output0_spg_204_204_struct_000074_spg204_relaxed.cif,-0.0030858591,-2.3817032788699266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Pr(RhO3)4_gen_output0_spg_204_204_struct_000074_spg204_relaxed.cif,-1.7942915,Li3Pr(RhO3)4_gen_output0_spg_204_204_struct_000074_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_Li2Mg(ZnGa)2_gen_output12_spg_166_166_struct_000088_spg166_relaxed.cif,-0.001227878,-0.648574226919503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg(ZnGa)2_gen_output12_spg_166_166_struct_000088_spg166_relaxed.cif,-0.25039235,Li2Mg(ZnGa)2_gen_output12_spg_166_166_struct_000088_spg166,8.0,3.6645015252516173
CrystalFormer-alex20,formula_Li2YFeTcO5_gen_output6_spg_1_1_struct_000015_spg1_relaxed.cif,-0.0010084659,-0.2227914340621071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2YFeTcO5_gen_output6_spg_1_1_struct_000015_spg1_relaxed.cif,-2.3433275,Li2YFeTcO5_gen_output6_spg_1_1_struct_000015_spg1,3.6,0.9165151389911681
CrystalFormer-alex20,formula_Li2Tl7_gen_output0_spg_162_162_struct_000010_spg162_relaxed.cif,-0.001285106,-0.0047439571035913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Tl7_gen_output0_spg_162_162_struct_000010_spg162_relaxed.cif,-0.080914184,Li2Tl7_gen_output0_spg_162_162_struct_000010_spg162,12.0,0.0
CrystalFormer-alex20,formula_Li3TlH24_gen_output0_spg_132_132_struct_000012_spg132_relaxed.cif,-0.00198178,-4.593075408318062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3TlH24_gen_output0_spg_132_132_struct_000012_spg132_relaxed.cif,-0.11265561,Li3TlH24_gen_output0_spg_132_132_struct_000012_spg132,2.142857142857143,3.7389292366578286
CrystalFormer-alex20,formula_LiAl2GaSn2_gen_output1_spg_5_5_struct_000062_spg5_relaxed.cif,-0.00025172532,-0.0609788972870901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl2GaSn2_gen_output1_spg_5_5_struct_000062_spg5_relaxed.cif,-0.18388477,LiAl2GaSn2_gen_output1_spg_5_5_struct_000062_spg5,7.0,2.449489742783178
CrystalFormer-alex20,formula_Li2La3Sc_gen_output1_spg_6_6_struct_000078_spg6_relaxed.cif,-0.00090168417,-6.72061423185314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2La3Sc_gen_output1_spg_6_6_struct_000078_spg6_relaxed.cif,0.18483889,Li2La3Sc_gen_output1_spg_6_6_struct_000078_spg6,9.333333333333334,1.8856180831641267
CrystalFormer-alex20,formula_Li2WO5_gen_output0_spg_19_19_struct_000076_spg19_relaxed.cif,0.9972744,-0.3388360011448939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2WO5_gen_output0_spg_19_19_struct_000076_spg19_relaxed.cif,-1.7684624,Li2WO5_gen_output0_spg_19_19_struct_000076_spg19,2.5,1.0
CrystalFormer-alex20,formula_Li4CuNi2SO6_gen_output1_spg_6_6_struct_000097_spg6_relaxed.cif,1.0000012,-3.5756368314482243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4CuNi2SO6_gen_output1_spg_6_6_struct_000097_spg6_relaxed.cif,-0.9973755,Li4CuNi2SO6_gen_output1_spg_6_6_struct_000097_spg6,2.0,0.7559289460184544
CrystalFormer-alex20,formula_Li4La3Mg4_gen_output3_spg_71_71_struct_000078_spg71_relaxed.cif,-0.00039824098,-1.3164603024168626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4La3Mg4_gen_output3_spg_71_71_struct_000078_spg71_relaxed.cif,-0.058602855,Li4La3Mg4_gen_output3_spg_71_71_struct_000078_spg71,6.363636363636363,3.2828127427759615
CrystalFormer-alex20,formula_Li3MnPd2_gen_output5_spg_38_38_struct_000050_spg38_relaxed.cif,-0.00077134,-3.768303519277976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3MnPd2_gen_output5_spg_38_38_struct_000050_spg38_relaxed.cif,-0.17259866,Li3MnPd2_gen_output5_spg_38_38_struct_000050_spg38,4.666666666666667,1.7950549357115013
CrystalFormer-alex20,formula_Li2TiAlGa2CuW2O11_gen_output0_spg_1_1_struct_000093_spg1_relaxed.cif,0.99890935,-0.0884341900325554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2TiAlGa2CuW2O11_gen_output0_spg_1_1_struct_000093_spg1_relaxed.cif,-2.214538,Li2TiAlGa2CuW2O11_gen_output0_spg_1_1_struct_000093_spg1,2.9,1.2609520212918492
CrystalFormer-alex20,formula_Li3SbO10_gen_output0_spg_3_3_struct_000017_spg3_relaxed.cif,0.0051276833,-0.5450032838720845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3SbO10_gen_output0_spg_3_3_struct_000017_spg3_relaxed.cif,-1.0409808,Li3SbO10_gen_output0_spg_3_3_struct_000017_spg3,1.8571428571428572,0.9147320339189784
CrystalFormer-alex20,formula_LiCdSnSbAu3_gen_output1_spg_59_59_struct_000057_spg59_relaxed.cif,0.0008397475,-1.031205810343722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCdSnSbAu3_gen_output1_spg_59_59_struct_000057_spg59_relaxed.cif,-0.30415088,LiCdSnSbAu3_gen_output1_spg_59_59_struct_000057_spg59,5.714285714285714,3.282607226593159
CrystalFormer-alex20,formula_Li3Ac(NpSe3)4_gen_output0_spg_204_204_struct_000085_spg204_relaxed.cif,1.0010948,-1.9325480668283024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Ac(NpSe3)4_gen_output0_spg_204_204_struct_000085_spg204_relaxed.cif,-1.4766312,Li3Ac(NpSe3)4_gen_output0_spg_204_204_struct_000085_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_Li2In3Sn_gen_output0_spg_162_162_struct_000120_spg162_relaxed.cif,0.00029573962,-35.52321489608454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2In3Sn_gen_output0_spg_162_162_struct_000120_spg162_relaxed.cif,-0.25533232,Li2In3Sn_gen_output0_spg_162_162_struct_000120_spg162,1.3333333333333333,0.7453559924999299
CrystalFormer-alex20,formula_Li2GaIrF6_gen_output0_spg_146_146_struct_000163_spg146_relaxed.cif,1.0004673,-0.1009263228116507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2GaIrF6_gen_output0_spg_146_146_struct_000163_spg146_relaxed.cif,-2.3369894,Li2GaIrF6_gen_output0_spg_146_146_struct_000163_spg146,3.3,1.4177446878757822
CrystalFormer-alex20,formula_Li5NiN8_gen_output1_spg_82_82_struct_000080_spg82_relaxed.cif,0.9981531,-0.0412673028426918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5NiN8_gen_output1_spg_82_82_struct_000080_spg82_relaxed.cif,-0.32767802,Li5NiN8_gen_output1_spg_82_82_struct_000080_spg82,2.0,1.8516401995451028
CrystalFormer-alex20,formula_Li8GaSn6_gen_output0_spg_148_148_struct_000093_spg148_relaxed.cif,0.00088381395,-1.9227006525949202e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li8GaSn6_gen_output0_spg_148_148_struct_000093_spg148_relaxed.cif,-0.3096698,Li8GaSn6_gen_output0_spg_148_148_struct_000093_spg148,6.533333333333333,2.15612821717283
CrystalFormer-alex20,formula_Li3PtF12_gen_output0_spg_16_16_struct_000000_spg16_relaxed.cif,1.0001941,-1.0772280694530696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3PtF12_gen_output0_spg_16_16_struct_000000_spg16_relaxed.cif,-1.9149547,Li3PtF12_gen_output0_spg_16_16_struct_000000_spg16,3.0,1.5
CrystalFormer-alex20,formula_Li4SmSn2_gen_output0_spg_136_136_struct_000153_spg136_relaxed.cif,-0.0008363463,-0.5811987932194145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4SmSn2_gen_output0_spg_136_136_struct_000153_spg136_relaxed.cif,-0.5546464,Li4SmSn2_gen_output0_spg_136_136_struct_000153_spg136,6.0,1.6903085094570331
CrystalFormer-alex20,formula_Li4WO5_gen_output1_spg_9_9_struct_000032_spg9_relaxed.cif,0.9985509,-0.7288592607166613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4WO5_gen_output1_spg_9_9_struct_000032_spg9_relaxed.cif,-2.2776017,Li4WO5_gen_output1_spg_9_9_struct_000032_spg9,3.7,0.9
CrystalFormer-alex20,formula_Li4Mg2Tl2Sn_gen_output0_spg_58_58_struct_000057_spg58_relaxed.cif,0.0010007322,-1.290858369803587e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Mg2Tl2Sn_gen_output0_spg_58_58_struct_000057_spg58_relaxed.cif,-0.24177635,Li4Mg2Tl2Sn_gen_output0_spg_58_58_struct_000057_spg58,7.777777777777778,1.3966450099973926
CrystalFormer-alex20,formula_Li4In5Sn4_gen_output0_spg_87_87_struct_000067_spg87_relaxed.cif,-0.00013057142,-0.4572975999142591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4In5Sn4_gen_output0_spg_87_87_struct_000067_spg87_relaxed.cif,-0.22679442,Li4In5Sn4_gen_output0_spg_87_87_struct_000067_spg87,4.615384615384615,0.4865042554105199
CrystalFormer-alex20,formula_Li4Sb_gen_output0_spg_43_43_struct_000021_spg43_relaxed.cif,0.9973804,-1.6320366903459158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Sb_gen_output0_spg_43_43_struct_000021_spg43_relaxed.cif,-0.541001,Li4Sb_gen_output0_spg_43_43_struct_000021_spg43,10.0,0.0
CrystalFormer-alex20,formula_Li3WSe4_gen_output0_spg_215_215_struct_000003_spg215_relaxed.cif,1.0024848,-0.3917339658409791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3WSe4_gen_output0_spg_215_215_struct_000003_spg215_relaxed.cif,-1.1020069,Li3WSe4_gen_output0_spg_215_215_struct_000003_spg215,4.0,0.0
CrystalFormer-alex20,formula_LiCaMnSi2_gen_output0_spg_119_119_struct_000047_spg119_relaxed.cif,0.0003054589,-6.999868314063283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCaMnSi2_gen_output0_spg_119_119_struct_000047_spg119_relaxed.cif,-0.36925533,LiCaMnSi2_gen_output0_spg_119_119_struct_000047_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Li3Sn_gen_output1_spg_194_194_struct_000015_spg194_relaxed.cif,-0.0017126761,-1.843152533855757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3Sn_gen_output1_spg_194_194_struct_000015_spg194_relaxed.cif,-0.38364804,Li3Sn_gen_output1_spg_194_194_struct_000015_spg194,10.5,0.8660254037844386
CrystalFormer-alex20,formula_Li7TbSe6_gen_output0_spg_146_146_struct_000191_spg146_relaxed.cif,0.9964472,-1.20501265208188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li7TbSe6_gen_output0_spg_146_146_struct_000191_spg146_relaxed.cif,-1.5271565,Li7TbSe6_gen_output0_spg_146_146_struct_000191_spg146,4.285714285714286,0.6998542122237652
CrystalFormer-alex20,formula_LiCd2Cu_gen_output0_spg_25_25_struct_000094_spg25_relaxed.cif,-0.0025739335,-1.1227834010809772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiCd2Cu_gen_output0_spg_25_25_struct_000094_spg25_relaxed.cif,-0.11070733,LiCd2Cu_gen_output0_spg_25_25_struct_000094_spg25,11.0,1.7320508075688772
CrystalFormer-alex20,formula_LiAl_gen_output0_spg_198_198_struct_000138_spg198_relaxed.cif,-0.0026894286,-1.2308542117645973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAl_gen_output0_spg_198_198_struct_000138_spg198_relaxed.cif,-0.19416697,LiAl_gen_output0_spg_198_198_struct_000138_spg198,7.0,0.0
CrystalFormer-alex20,formula_Li3MnRh_gen_output0_spg_36_36_struct_000093_spg36_relaxed.cif,-0.0002296567,-0.8263601858649974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li3MnRh_gen_output0_spg_36_36_struct_000093_spg36_relaxed.cif,-0.035448223,Li3MnRh_gen_output0_spg_36_36_struct_000093_spg36,6.0,1.7888543819998317
CrystalFormer-alex20,formula_Li2Mg3Hg4_gen_output3_spg_14_14_struct_000085_spg14_relaxed.cif,-0.0025641173,-0.5587449544764297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Mg3Hg4_gen_output3_spg_14_14_struct_000085_spg14_relaxed.cif,-0.26166654,Li2Mg3Hg4_gen_output3_spg_14_14_struct_000085_spg14,4.888888888888889,1.286204100310025
CrystalFormer-alex20,formula_Li2Ge_gen_output0_spg_19_19_struct_000079_spg19_relaxed.cif,0.0006024018,-3.922961726944395e-06,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2Ge_gen_output0_spg_19_19_struct_000079_spg19_relaxed.cif,-0.32614458,Li2Ge_gen_output0_spg_19_19_struct_000079_spg19,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Li2SiTe4_gen_output0_spg_111_111_struct_000049_spg111_relaxed.cif,0.9961531,-1.4485868286204806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li2SiTe4_gen_output0_spg_111_111_struct_000049_spg111_relaxed.cif,-0.66500974,Li2SiTe4_gen_output0_spg_111_111_struct_000049_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Li5Ga6Hg_gen_output0_spg_71_71_struct_000035_spg71_relaxed.cif,-0.0029926673,-1.695611542189272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li5Ga6Hg_gen_output0_spg_71_71_struct_000035_spg71_relaxed.cif,-0.2822125,Li5Ga6Hg_gen_output0_spg_71_71_struct_000035_spg71,11.0,1.2909944487358056
CrystalFormer-alex20,formula_LiAsWO7_gen_output0_spg_4_4_struct_000089_spg4_relaxed.cif,0.9969132,-0.7031841346838652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_LiAsWO7_gen_output0_spg_4_4_struct_000089_spg4_relaxed.cif,-1.2543504,LiAsWO7_gen_output0_spg_4_4_struct_000089_spg4,2.0,1.0
CrystalFormer-alex20,formula_Li4Mg2Sn_gen_output1_spg_6_6_struct_000061_spg6_relaxed.cif,-0.0004733689,-0.0428995034412296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part1/formula_Li4Mg2Sn_gen_output1_spg_6_6_struct_000061_spg6_relaxed.cif,-0.15375572,Li4Mg2Sn_gen_output1_spg_6_6_struct_000061_spg6,6.285714285714286,2.4327694808466287
CrystalFormer-alex20,formula_BaSr4O6_gen_output0_spg_9_9_struct_000088_spg9_relaxed.cif,0.99866843,-0.0351000766531868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSr4O6_gen_output0_spg_9_9_struct_000088_spg9_relaxed.cif,-2.6954978,BaSr4O6_gen_output0_spg_9_9_struct_000088_spg9,3.5454545454545454,1.304790917673393
CrystalFormer-alex20,formula_Ca2Si5Pt3_gen_output0_spg_72_72_struct_000049_spg72_relaxed.cif,-0.00011115521,-2.486969204817108e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Si5Pt3_gen_output0_spg_72_72_struct_000049_spg72_relaxed.cif,-0.81687534,Ca2Si5Pt3_gen_output0_spg_72_72_struct_000049_spg72,6.8,3.627671429443411
CrystalFormer-alex20,formula_Ba4Hf3CuO12_gen_output1_spg_229_229_struct_000023_spg229_relaxed.cif,0.99770975,-2.219992048047767e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Hf3CuO12_gen_output1_spg_229_229_struct_000023_spg229_relaxed.cif,-3.268369,Ba4Hf3CuO12_gen_output1_spg_229_229_struct_000023_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_BaO3_gen_output0_spg_33_33_struct_000037_spg33_relaxed.cif,8.627772e-06,-3.6352090520001e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaO3_gen_output0_spg_33_33_struct_000037_spg33_relaxed.cif,-1.6953156,BaO3_gen_output0_spg_33_33_struct_000037_spg33,3.0,2.9154759474226504
CrystalFormer-alex20,formula_Ca(Sm3Se4)2_gen_output10_spg_225_225_struct_000012_spg225_relaxed.cif,-0.00062824786,5.844174467932095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Sm3Se4)2_gen_output10_spg_225_225_struct_000012_spg225_relaxed.cif,-2.1266077,Ca(Sm3Se4)2_gen_output10_spg_225_225_struct_000012_spg225,5.6,0.48989794855663565
CrystalFormer-alex20,formula_BiPtPb4_gen_output0_spg_7_7_struct_000086_spg7_relaxed.cif,-0.0013543069,-0.1220246100220839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BiPtPb4_gen_output0_spg_7_7_struct_000086_spg7_relaxed.cif,-0.08912316,BiPtPb4_gen_output0_spg_7_7_struct_000086_spg7,3.1666666666666665,2.511086528886561
CrystalFormer-alex20,formula_Ba8CdAu5_gen_output0_spg_82_82_struct_000015_spg82_relaxed.cif,0.0002775751,3.516177575362358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba8CdAu5_gen_output0_spg_82_82_struct_000015_spg82_relaxed.cif,-0.60115147,Ba8CdAu5_gen_output0_spg_82_82_struct_000015_spg82,4.571428571428571,1.5907898179514348
CrystalFormer-alex20,formula_Ba7SrCl12_gen_output0_spg_148_148_struct_000095_spg148_relaxed.cif,1.0027175,-1.898452335395804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba7SrCl12_gen_output0_spg_148_148_struct_000095_spg148_relaxed.cif,-2.7723258,Ba7SrCl12_gen_output0_spg_148_148_struct_000095_spg148,5.4,1.2000000000000002
CrystalFormer-alex20,formula_Bi4H2Pb3_gen_output5_spg_15_15_struct_000071_spg15_relaxed.cif,-0.0017750263,-0.3151886779521848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Bi4H2Pb3_gen_output5_spg_15_15_struct_000071_spg15_relaxed.cif,-0.031991646,Bi4H2Pb3_gen_output5_spg_15_15_struct_000071_spg15,2.6666666666666665,1.9436506316151
CrystalFormer-alex20,formula_Ca(Ga2Pd3)2_gen_output0_spg_121_121_struct_000103_spg121_relaxed.cif,8.6996704e-05,-1.3639511260305806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Ga2Pd3)2_gen_output0_spg_121_121_struct_000103_spg121_relaxed.cif,-0.69024813,Ca(Ga2Pd3)2_gen_output0_spg_121_121_struct_000103_spg121,5.454545454545454,2.2709083630539624
CrystalFormer-alex20,formula_Ba2MgSn3Pt4_gen_output1_spg_115_115_struct_000020_spg115_relaxed.cif,-0.00070199743,-0.7156640780153163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2MgSn3Pt4_gen_output1_spg_115_115_struct_000020_spg115_relaxed.cif,-0.80000913,Ba2MgSn3Pt4_gen_output1_spg_115_115_struct_000020_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ba2Sr3_gen_output0_spg_19_19_struct_000066_spg19_relaxed.cif,-0.0019184984,-6.649633525765514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Sr3_gen_output0_spg_19_19_struct_000066_spg19_relaxed.cif,-0.035403937,Ba2Sr3_gen_output0_spg_19_19_struct_000066_spg19,7.6,1.0198039027185568
CrystalFormer-alex20,formula_Ba2Li3Sb4Pd_gen_output0_spg_115_115_struct_000281_spg115_relaxed.cif,-0.00058254227,-0.9342070214456776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Li3Sb4Pd_gen_output0_spg_115_115_struct_000281_spg115_relaxed.cif,-0.87821126,Ba2Li3Sb4Pd_gen_output0_spg_115_115_struct_000281_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ba3PtAu_gen_output0_spg_146_146_struct_000064_spg146_relaxed.cif,-0.00013615191,-7.084769012194062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3PtAu_gen_output0_spg_146_146_struct_000064_spg146_relaxed.cif,-0.6761215,Ba3PtAu_gen_output0_spg_146_146_struct_000064_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_BaLi(SO4)2_gen_output0_spg_147_147_struct_000094_spg147_relaxed.cif,0.99804425,-2.4882556854325485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaLi(SO4)2_gen_output0_spg_147_147_struct_000094_spg147_relaxed.cif,-2.4256527,BaLi(SO4)2_gen_output0_spg_147_147_struct_000094_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_Ba2Na5Bi_gen_output0_spg_107_107_struct_000290_spg107_relaxed.cif,1.0011145,-0.3544390045698839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Na5Bi_gen_output0_spg_107_107_struct_000290_spg107_relaxed.cif,-0.19605991,Ba2Na5Bi_gen_output0_spg_107_107_struct_000290_spg107,11.0,1.224744871391589
CrystalFormer-alex20,formula_Ca(Tm2Cu)6_gen_output1_spg_204_204_struct_000028_spg204_relaxed.cif,-0.000116080046,-7.887028904244742e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Tm2Cu)6_gen_output1_spg_204_204_struct_000028_spg204_relaxed.cif,-0.15473002,Ca(Tm2Cu)6_gen_output1_spg_204_204_struct_000028_spg204,1.5789473684210527,2.4562656609637963
CrystalFormer-alex20,formula_Ba4SmCl10_gen_output0_spg_87_87_struct_000069_spg87_relaxed.cif,1.0029181,4.2027216035006633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4SmCl10_gen_output0_spg_87_87_struct_000069_spg87_relaxed.cif,-2.8639007,Ba4SmCl10_gen_output0_spg_87_87_struct_000069_spg87,4.266666666666667,2.7194770739161522
CrystalFormer-alex20,formula_BaCoPb_gen_output0_spg_198_198_struct_000016_spg198_relaxed.cif,-0.0011348426,-0.1283861853732879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCoPb_gen_output0_spg_198_198_struct_000016_spg198_relaxed.cif,0.03887853,BaCoPb_gen_output0_spg_198_198_struct_000016_spg198,2.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_Ca2MoPN4_gen_output0_spg_31_31_struct_000054_spg31_relaxed.cif,1.0012977,-0.5740380383633534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2MoPN4_gen_output0_spg_31_31_struct_000054_spg31_relaxed.cif,-1.0129869,Ca2MoPN4_gen_output0_spg_31_31_struct_000054_spg31,2.125,1.2686114456365274
CrystalFormer-alex20,formula_BaTlCl_gen_output5_spg_129_129_struct_000082_spg129_relaxed.cif,0.0011641942,-1.0377956941498137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaTlCl_gen_output5_spg_129_129_struct_000082_spg129_relaxed.cif,-1.6279216,BaTlCl_gen_output5_spg_129_129_struct_000082_spg129,4.666666666666667,0.4714045207910317
CrystalFormer-alex20,formula_BeV6Os_gen_output0_spg_200_200_struct_000136_spg200_relaxed.cif,5.210191e-05,-2.8130464466437656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeV6Os_gen_output0_spg_200_200_struct_000136_spg200_relaxed.cif,-0.24937691,BeV6Os_gen_output0_spg_200_200_struct_000136_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_BeAgRh_gen_output0_spg_107_107_struct_000256_spg107_relaxed.cif,-0.00025283918,-0.0563180652203873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeAgRh_gen_output0_spg_107_107_struct_000256_spg107_relaxed.cif,-0.24211168,BeAgRh_gen_output0_spg_107_107_struct_000256_spg107,7.0,4.242640687119285
CrystalFormer-alex20,formula_Ba2InSbTe5_gen_output2_spg_36_36_struct_000007_spg36_relaxed.cif,0.99991167,-0.944677145886372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2InSbTe5_gen_output2_spg_36_36_struct_000007_spg36_relaxed.cif,-1.1568037,Ba2InSbTe5_gen_output2_spg_36_36_struct_000007_spg36,3.3333333333333335,2.6666666666666665
CrystalFormer-alex20,formula_BaCaAsH_gen_output0_spg_186_186_struct_000036_spg186_relaxed.cif,1.0003864,-0.0825994387884207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCaAsH_gen_output0_spg_186_186_struct_000036_spg186_relaxed.cif,-1.0257994,BaCaAsH_gen_output0_spg_186_186_struct_000036_spg186,2.0,1.0
CrystalFormer-alex20,formula_Ca3Ac2Nd2Sc_gen_output0_spg_59_59_struct_000022_spg59_relaxed.cif,-0.00058373436,-7.616135552681392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3Ac2Nd2Sc_gen_output0_spg_59_59_struct_000022_spg59_relaxed.cif,0.0052005053,Ca3Ac2Nd2Sc_gen_output0_spg_59_59_struct_000022_spg59,11.5,0.7071067811865476
CrystalFormer-alex20,formula_BaAl2As2O7_gen_output0_spg_155_155_struct_000153_spg155_relaxed.cif,0.99961376,-0.1034466859584986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaAl2As2O7_gen_output0_spg_155_155_struct_000153_spg155_relaxed.cif,-2.7467258,BaAl2As2O7_gen_output0_spg_155_155_struct_000153_spg155,2.8333333333333335,1.2133516482134197
CrystalFormer-alex20,formula_Be4Os_gen_output0_spg_87_87_struct_000062_spg87_relaxed.cif,-0.0006747022,-2.3699009381600653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be4Os_gen_output0_spg_87_87_struct_000062_spg87_relaxed.cif,-0.2601536,Be4Os_gen_output0_spg_87_87_struct_000062_spg87,8.8,1.5999999999999999
CrystalFormer-alex20,formula_Ca2TbBO_gen_output0_spg_60_60_struct_000030_spg60_relaxed.cif,-0.0019578636,-2.112957829608012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2TbBO_gen_output0_spg_60_60_struct_000030_spg60_relaxed.cif,-1.2473834,Ca2TbBO_gen_output0_spg_60_60_struct_000030_spg60,2.4,1.9595917942265424
CrystalFormer-alex20,formula_BaSrLiAg_gen_output4_spg_216_216_struct_000072_spg216_relaxed.cif,-0.0017662048,-0.5292094000492911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSrLiAg_gen_output4_spg_216_216_struct_000072_spg216_relaxed.cif,-0.11317232,BaSrLiAg_gen_output4_spg_216_216_struct_000072_spg216,8.0,0.0
CrystalFormer-alex20,formula_BaSrSm_gen_output0_spg_156_156_struct_000143_spg156_relaxed.cif,-0.00085050985,-3.5737163751214205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSrSm_gen_output0_spg_156_156_struct_000143_spg156_relaxed.cif,0.12872708,BaSrSm_gen_output0_spg_156_156_struct_000143_spg156,10.0,1.4142135623730951
CrystalFormer-alex20,formula_BaSrCl4_gen_output0_spg_109_109_struct_000168_spg109_relaxed.cif,1.0021923,-0.1413259605259157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSrCl4_gen_output0_spg_109_109_struct_000168_spg109_relaxed.cif,-2.8833663,BaSrCl4_gen_output0_spg_109_109_struct_000168_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_BaMnO4_gen_output0_spg_88_88_struct_000037_spg88_relaxed.cif,0.9980861,-0.5337533528918702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaMnO4_gen_output0_spg_88_88_struct_000037_spg88_relaxed.cif,-2.0586178,BaMnO4_gen_output0_spg_88_88_struct_000037_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Ba2SrCd2_gen_output2_spg_127_127_struct_000053_spg127_relaxed.cif,-0.0025342107,-1.0165950824619745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2SrCd2_gen_output2_spg_127_127_struct_000053_spg127_relaxed.cif,-0.27938488,Ba2SrCd2_gen_output2_spg_127_127_struct_000053_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_Ba4SiP4_gen_output0_spg_137_137_struct_000009_spg137_relaxed.cif,0.99979174,-9.813750090252085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4SiP4_gen_output0_spg_137_137_struct_000009_spg137_relaxed.cif,-0.94911635,Ba4SiP4_gen_output0_spg_137_137_struct_000009_spg137,4.0,2.8284271247461903
CrystalFormer-alex20,formula_Ca(ErZn3)2_gen_output0_spg_191_191_struct_000108_spg191_relaxed.cif,-0.0014971495,-1.4959365465928285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(ErZn3)2_gen_output0_spg_191_191_struct_000108_spg191_relaxed.cif,-0.33806795,Ca(ErZn3)2_gen_output0_spg_191_191_struct_000108_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ca(TmGa2)2_gen_output1_spg_71_71_struct_000030_spg71_relaxed.cif,-0.00134141,-1.638821590042278e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(TmGa2)2_gen_output1_spg_71_71_struct_000030_spg71_relaxed.cif,-0.5914446,Ca(TmGa2)2_gen_output1_spg_71_71_struct_000030_spg71,5.142857142857143,3.4404555939406563
CrystalFormer-alex20,formula_Ba2In4Pt5_gen_output0_spg_69_69_struct_000048_spg69_relaxed.cif,6.668642e-05,-0.7630188574425749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2In4Pt5_gen_output0_spg_69_69_struct_000048_spg69_relaxed.cif,-0.70530677,Ba2In4Pt5_gen_output0_spg_69_69_struct_000048_spg69,7.2727272727272725,4.329411236287513
CrystalFormer-alex20,formula_Ba2Sr2Ca3_gen_output0_spg_199_199_struct_000004_spg199_relaxed.cif,-0.0027229488,-1.4230063801243522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Sr2Ca3_gen_output0_spg_199_199_struct_000004_spg199_relaxed.cif,-0.033482343,Ba2Sr2Ca3_gen_output0_spg_199_199_struct_000004_spg199,7.714285714285714,1.1605769149479945
CrystalFormer-alex20,formula_Ba4Sc3InO12_gen_output0_spg_229_229_struct_000044_spg229_relaxed.cif,0.26335794,-1.713005677888125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Sc3InO12_gen_output0_spg_229_229_struct_000044_spg229_relaxed.cif,-2.993624,Ba4Sc3InO12_gen_output0_spg_229_229_struct_000044_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_BaIrO3_gen_output0_spg_161_161_struct_000021_spg161_relaxed.cif,0.0021397471,-1.326680008849178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaIrO3_gen_output0_spg_161_161_struct_000021_spg161_relaxed.cif,-2.053627,BaIrO3_gen_output0_spg_161_161_struct_000021_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_Ca(GaGe)3_gen_output0_spg_176_176_struct_000154_spg176_relaxed.cif,0.00081561506,-0.3124296342231523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(GaGe)3_gen_output0_spg_176_176_struct_000154_spg176_relaxed.cif,-0.12264229,Ca(GaGe)3_gen_output0_spg_176_176_struct_000154_spg176,12.0,0.0
CrystalFormer-alex20,formula_Ca(Zn2Au)2_gen_output1_spg_136_136_struct_000024_spg136_relaxed.cif,-0.0007699169,1.1004951627596213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Zn2Au)2_gen_output1_spg_136_136_struct_000024_spg136_relaxed.cif,-0.4149468,Ca(Zn2Au)2_gen_output1_spg_136_136_struct_000024_spg136,8.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_Ba4Li(WO4)3_gen_output1_spg_229_229_struct_000018_spg229_relaxed.cif,1.0002528,-2.5319459384498185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Li(WO4)3_gen_output1_spg_229_229_struct_000018_spg229_relaxed.cif,-2.747167,Ba4Li(WO4)3_gen_output1_spg_229_229_struct_000018_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_BiPbO3_gen_output0_spg_161_161_struct_000077_spg161_relaxed.cif,0.9964471,-12.971819237870198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BiPbO3_gen_output0_spg_161_161_struct_000077_spg161_relaxed.cif,-1.5544958,BiPbO3_gen_output0_spg_161_161_struct_000077_spg161,3.6,1.2000000000000002
CrystalFormer-alex20,formula_Ba(InSn)4_gen_output0_spg_137_137_struct_000011_spg137_relaxed.cif,0.0010833889,-0.9076854606930862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba(InSn)4_gen_output0_spg_137_137_struct_000011_spg137_relaxed.cif,-0.21732277,Ba(InSn)4_gen_output0_spg_137_137_struct_000011_spg137,6.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_Ca(MoN2)2_gen_output2_spg_227_227_struct_000022_spg227_relaxed.cif,0.0067623034,-6.014493301253816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(MoN2)2_gen_output2_spg_227_227_struct_000022_spg227_relaxed.cif,-0.87695324,Ca(MoN2)2_gen_output2_spg_227_227_struct_000022_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_BeSiOs_gen_output2_spg_129_129_struct_000087_spg129_relaxed.cif,-0.0008729622,-1.1398205928431049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeSiOs_gen_output2_spg_129_129_struct_000087_spg129_relaxed.cif,-0.38356304,BeSiOs_gen_output2_spg_129_129_struct_000087_spg129,6.0,1.4142135623730951
CrystalFormer-alex20,formula_Ba2CdAu_gen_output3_spg_8_8_struct_000031_spg8_relaxed.cif,-0.0017162152,-0.5204614262272896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2CdAu_gen_output3_spg_8_8_struct_000031_spg8_relaxed.cif,-0.5110415,Ba2CdAu_gen_output3_spg_8_8_struct_000031_spg8,5.0,3.0
CrystalFormer-alex20,formula_BS3_gen_output0_spg_33_33_struct_000026_spg33_relaxed.cif,0.9983493,-0.3638060232182565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BS3_gen_output0_spg_33_33_struct_000026_spg33_relaxed.cif,-0.7047019,BS3_gen_output0_spg_33_33_struct_000026_spg33,2.5,0.8660254037844386
CrystalFormer-alex20,formula_Ba2Sn2Te5_gen_output0_spg_46_46_struct_000001_spg46_relaxed.cif,0.9997698,-0.7890214306729063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Sn2Te5_gen_output0_spg_46_46_struct_000001_spg46_relaxed.cif,-1.1316452,Ba2Sn2Te5_gen_output0_spg_46_46_struct_000001_spg46,3.7777777777777777,2.6988795114424713
CrystalFormer-alex20,formula_Be2TcW2_gen_output0_spg_127_127_struct_000146_spg127_relaxed.cif,0.0014308915,-2.15503086151554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be2TcW2_gen_output0_spg_127_127_struct_000146_spg127_relaxed.cif,-0.22283165,Be2TcW2_gen_output0_spg_127_127_struct_000146_spg127,3.6,2.244994432064365
CrystalFormer-alex20,formula_Ba2Cd3Pb_gen_output0_spg_69_69_struct_000014_spg69_relaxed.cif,-0.00037746876,-0.868162077031944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Cd3Pb_gen_output0_spg_69_69_struct_000014_spg69_relaxed.cif,-0.4315557,Ba2Cd3Pb_gen_output0_spg_69_69_struct_000014_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ba5Sb4I_gen_output10_spg_139_139_struct_000031_spg139_relaxed.cif,1.0013874,-1.039747154031604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba5Sb4I_gen_output10_spg_139_139_struct_000031_spg139_relaxed.cif,-1.3643799,Ba5Sb4I_gen_output10_spg_139_139_struct_000031_spg139,5.4,0.66332495807108
CrystalFormer-alex20,formula_Ba4Ca(OsO4)3_gen_output0_spg_229_229_struct_000038_spg229_relaxed.cif,0.0002696216,-3.016408540941127e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Ca(OsO4)3_gen_output0_spg_229_229_struct_000038_spg229_relaxed.cif,-2.4128451,Ba4Ca(OsO4)3_gen_output0_spg_229_229_struct_000038_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_BaSrO2_gen_output1_spg_74_74_struct_000042_spg74_relaxed.cif,0.9990922,-7.03131829242616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSrO2_gen_output1_spg_74_74_struct_000042_spg74_relaxed.cif,-2.935378,BaSrO2_gen_output1_spg_74_74_struct_000042_spg74,6.0,0.0
CrystalFormer-alex20,formula_Ba3Ca2Au3_gen_output2_spg_193_193_struct_000079_spg193_relaxed.cif,-0.00010647997,-0.1752096033008881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Ca2Au3_gen_output2_spg_193_193_struct_000079_spg193_relaxed.cif,-0.59415966,Ba3Ca2Au3_gen_output2_spg_193_193_struct_000079_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_Ca(Sn3Rh2)2_gen_output0_spg_121_121_struct_000001_spg121_relaxed.cif,8.452311e-05,-0.0060402028311372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Sn3Rh2)2_gen_output0_spg_121_121_struct_000001_spg121_relaxed.cif,-0.54953355,Ca(Sn3Rh2)2_gen_output0_spg_121_121_struct_000001_spg121,5.454545454545454,2.270908363053963
CrystalFormer-alex20,formula_BeF4_gen_output0_spg_215_215_struct_000026_spg215_relaxed.cif,1.0007708,-3.539821822725192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeF4_gen_output0_spg_215_215_struct_000026_spg215_relaxed.cif,-2.582731,BeF4_gen_output0_spg_215_215_struct_000026_spg215,1.6,1.2000000000000002
CrystalFormer-alex20,formula_Ba4SrCa3_gen_output0_spg_25_25_struct_000048_spg25_relaxed.cif,-0.0022245906,-0.022809263025659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4SrCa3_gen_output0_spg_25_25_struct_000048_spg25_relaxed.cif,-0.009274036,Ba4SrCa3_gen_output0_spg_25_25_struct_000048_spg25,9.0,2.0
CrystalFormer-alex20,formula_Be2S2BrCl5_gen_output0_spg_59_59_struct_000095_spg59_relaxed.cif,-0.0011372156,-7.071535371245674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be2S2BrCl5_gen_output0_spg_59_59_struct_000095_spg59_relaxed.cif,-1.3447564,Be2S2BrCl5_gen_output0_spg_59_59_struct_000095_spg59,1.8,1.077032961426901
CrystalFormer-alex20,formula_Ba4SeS2Br_gen_output0_spg_10_10_struct_000159_spg10_relaxed.cif,0.99866676,-9.953426872008236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4SeS2Br_gen_output0_spg_10_10_struct_000159_spg10_relaxed.cif,-2.2201357,Ba4SeS2Br_gen_output0_spg_10_10_struct_000159_spg10,6.0,0.0
CrystalFormer-alex20,formula_Ba2CaMoO6_gen_output42_spg_225_225_struct_000011_spg225_relaxed.cif,1.0006068,-2.374913535940689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2CaMoO6_gen_output42_spg_225_225_struct_000011_spg225_relaxed.cif,-2.8948824,Ba2CaMoO6_gen_output42_spg_225_225_struct_000011_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_BaNaMn_gen_output1_spg_187_187_struct_000098_spg187_relaxed.cif,-0.0015767366,-1.7488909389169616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaNaMn_gen_output1_spg_187_187_struct_000098_spg187_relaxed.cif,0.6635349,BaNaMn_gen_output1_spg_187_187_struct_000098_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ba5SrAg3_gen_output0_spg_46_46_struct_000008_spg46_relaxed.cif,-0.0006860383,-7.634744620780065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba5SrAg3_gen_output0_spg_46_46_struct_000008_spg46_relaxed.cif,-0.18900199,Ba5SrAg3_gen_output0_spg_46_46_struct_000008_spg46,5.666666666666667,1.4907119849998596
CrystalFormer-alex20,formula_BaCaPb2_gen_output0_spg_47_47_struct_000078_spg47_relaxed.cif,-0.0032312647,-0.96892267765761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCaPb2_gen_output0_spg_47_47_struct_000078_spg47_relaxed.cif,-0.57651615,BaCaPb2_gen_output0_spg_47_47_struct_000078_spg47,12.0,0.0
CrystalFormer-alex20,formula_Ba2AlCd3In4_gen_output0_spg_115_115_struct_000047_spg115_relaxed.cif,-0.0016945526,-0.5894308462870688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2AlCd3In4_gen_output0_spg_115_115_struct_000047_spg115_relaxed.cif,-0.31985313,Ba2AlCd3In4_gen_output0_spg_115_115_struct_000047_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_BaBeTeF_gen_output6_spg_129_129_struct_000068_spg129_relaxed.cif,0.00043382123,-0.982919549558933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaBeTeF_gen_output6_spg_129_129_struct_000068_spg129_relaxed.cif,-2.0042343,BaBeTeF_gen_output6_spg_129_129_struct_000068_spg129,4.0,0.0
CrystalFormer-alex20,formula_Ba9Sr3Au4_gen_output3_spg_5_5_struct_000090_spg5_relaxed.cif,-0.00032993406,-7.891980049123371e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba9Sr3Au4_gen_output3_spg_5_5_struct_000090_spg5_relaxed.cif,-0.45485133,Ba9Sr3Au4_gen_output3_spg_5_5_struct_000090_spg5,3.125,2.057759704144291
CrystalFormer-alex20,formula_Be6Co2Os_gen_output1_spg_136_136_struct_000098_spg136_relaxed.cif,-0.0011769459,-4.438872352213467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be6Co2Os_gen_output1_spg_136_136_struct_000098_spg136_relaxed.cif,-0.2565297,Be6Co2Os_gen_output1_spg_136_136_struct_000098_spg136,6.888888888888889,1.286204100310025
CrystalFormer-alex20,formula_CO2_gen_output0_spg_154_154_struct_000025_spg154_relaxed.cif,0.9962934,-4.684055955158469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_CO2_gen_output0_spg_154_154_struct_000025_spg154_relaxed.cif,0.22490299,CO2_gen_output0_spg_154_154_struct_000025_spg154,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_BaSr2LaTe4_gen_output0_spg_10_10_struct_000231_spg10_relaxed.cif,0.99885285,-7.3524171504649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSr2LaTe4_gen_output0_spg_10_10_struct_000231_spg10_relaxed.cif,-1.8058625,BaSr2LaTe4_gen_output0_spg_10_10_struct_000231_spg10,6.0,0.0
CrystalFormer-alex20,formula_Bi9Sb4Au_gen_output0_spg_82_82_struct_000030_spg82_relaxed.cif,0.003058333,-0.4825352664706223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Bi9Sb4Au_gen_output0_spg_82_82_struct_000030_spg82_relaxed.cif,-0.08968644,Bi9Sb4Au_gen_output0_spg_82_82_struct_000030_spg82,3.4285714285714284,1.8405855323893034
CrystalFormer-alex20,formula_BeGeAuF5_gen_output0_spg_9_9_struct_000080_spg9_relaxed.cif,0.99907064,-0.0497708241755346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeGeAuF5_gen_output0_spg_9_9_struct_000080_spg9_relaxed.cif,-2.59232,BeGeAuF5_gen_output0_spg_9_9_struct_000080_spg9,1.75,0.9682458365518543
CrystalFormer-alex20,formula_Ca2CdGa5Ni2_gen_output0_spg_127_127_struct_000017_spg127_relaxed.cif,-0.0020374618,-0.267535200094919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2CdGa5Ni2_gen_output0_spg_127_127_struct_000017_spg127_relaxed.cif,-0.44207075,Ca2CdGa5Ni2_gen_output0_spg_127_127_struct_000017_spg127,4.2,1.7204650534085255
CrystalFormer-alex20,formula_Ba6SrCa2_gen_output7_spg_2_2_struct_000045_spg2_relaxed.cif,-0.002065014,-9.984375816323069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba6SrCa2_gen_output7_spg_2_2_struct_000045_spg2_relaxed.cif,-0.052166954,Ba6SrCa2_gen_output7_spg_2_2_struct_000045_spg2,12.0,0.0
CrystalFormer-alex20,formula_Ca(Sn4Hg3)2_gen_output0_spg_148_148_struct_000152_spg148_relaxed.cif,-0.0018598065,-0.368141328715203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Sn4Hg3)2_gen_output0_spg_148_148_struct_000152_spg148_relaxed.cif,-0.105553955,Ca(Sn4Hg3)2_gen_output0_spg_148_148_struct_000152_spg148,5.6,1.9595917942265426
CrystalFormer-alex20,formula_Ca2MnIrO6_gen_output3_spg_14_14_struct_000002_spg14_relaxed.cif,-0.0021089502,-1.2090395701967653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2MnIrO6_gen_output3_spg_14_14_struct_000002_spg14_relaxed.cif,-2.3518732,Ca2MnIrO6_gen_output3_spg_14_14_struct_000002_spg14,3.2,1.5999999999999999
CrystalFormer-alex20,formula_Ba3Sn2_gen_output0_spg_155_155_struct_000189_spg155_relaxed.cif,0.00022221357,-8.425921254060721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Sn2_gen_output0_spg_155_155_struct_000189_spg155_relaxed.cif,-0.6697619,Ba3Sn2_gen_output0_spg_155_155_struct_000189_spg155,2.8,1.4696938456699067
CrystalFormer-alex20,formula_Ca3AcAu2_gen_output0_spg_26_26_struct_000040_spg26_relaxed.cif,-0.000624951,-0.0057298917549764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3AcAu2_gen_output0_spg_26_26_struct_000040_spg26_relaxed.cif,-0.6278509,Ca3AcAu2_gen_output0_spg_26_26_struct_000040_spg26,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ca(NiB)2_gen_output0_spg_70_70_struct_000051_spg70_relaxed.cif,-0.0015270188,-4.631803586759275e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(NiB)2_gen_output0_spg_70_70_struct_000051_spg70_relaxed.cif,-0.3735184,Ca(NiB)2_gen_output0_spg_70_70_struct_000051_spg70,6.0,4.0
CrystalFormer-alex20,formula_Ba5Cu2I_gen_output1_spg_140_140_struct_000051_spg140_relaxed.cif,0.0008315481,-0.5589229189910903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba5Cu2I_gen_output1_spg_140_140_struct_000051_spg140_relaxed.cif,-0.42906007,Ba5Cu2I_gen_output1_spg_140_140_struct_000051_spg140,3.25,2.0463381929681126
CrystalFormer-alex20,formula_Ba8Na3PdI4_gen_output11_spg_166_166_struct_000070_spg166_relaxed.cif,0.9960624,-0.1299389970247962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba8Na3PdI4_gen_output11_spg_166_166_struct_000070_spg166_relaxed.cif,-0.9057276,Ba8Na3PdI4_gen_output11_spg_166_166_struct_000070_spg166,4.875,1.4523687548277813
CrystalFormer-alex20,formula_Ca2LaWN4_gen_output0_spg_31_31_struct_000024_spg31_relaxed.cif,1.000169,-1.958741714534673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2LaWN4_gen_output0_spg_31_31_struct_000024_spg31_relaxed.cif,-1.2690465,Ca2LaWN4_gen_output0_spg_31_31_struct_000024_spg31,2.5,1.5
CrystalFormer-alex20,formula_C2N3_gen_output0_spg_7_7_struct_000034_spg7_relaxed.cif,1.0004574,-0.4423676860381048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_C2N3_gen_output0_spg_7_7_struct_000034_spg7_relaxed.cif,0.55056083,C2N3_gen_output0_spg_7_7_struct_000034_spg7,1.4,0.48989794855663565
CrystalFormer-alex20,formula_Ca2Zn3Sn_gen_output0_spg_69_69_struct_000003_spg69_relaxed.cif,-0.0015263744,-1.861592911251111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Zn3Sn_gen_output0_spg_69_69_struct_000003_spg69_relaxed.cif,-0.42685157,Ca2Zn3Sn_gen_output0_spg_69_69_struct_000003_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ca2Tb(CeSb2)3_gen_output16_spg_12_12_struct_000014_spg12_relaxed.cif,-0.0009365082,-5.459355752232418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Tb(CeSb2)3_gen_output16_spg_12_12_struct_000014_spg12_relaxed.cif,-1.1606628,Ca2Tb(CeSb2)3_gen_output16_spg_12_12_struct_000014_spg12,6.0,0.0
CrystalFormer-alex20,formula_Ca(Mg2Cd)2_gen_output1_spg_136_136_struct_000070_spg136_relaxed.cif,-0.00039960817,-1.0602811425042538e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Mg2Cd)2_gen_output1_spg_136_136_struct_000070_spg136_relaxed.cif,-0.16375443,Ca(Mg2Cd)2_gen_output1_spg_136_136_struct_000070_spg136,6.0,1.6903085094570331
CrystalFormer-alex20,formula_BeCo3H_gen_output0_spg_221_221_struct_000090_spg221_relaxed.cif,-0.0019757375,-2.0895029014184727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeCo3H_gen_output0_spg_221_221_struct_000090_spg221_relaxed.cif,-0.14445998,BeCo3H_gen_output0_spg_221_221_struct_000090_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_BaCoBiSb_gen_output4_spg_129_129_struct_000051_spg129_relaxed.cif,0.0005103946,-0.4524608297660479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCoBiSb_gen_output4_spg_129_129_struct_000051_spg129_relaxed.cif,-0.58035916,BaCoBiSb_gen_output4_spg_129_129_struct_000051_spg129,6.25,3.897114317029974
CrystalFormer-alex20,formula_BO_gen_output0_spg_138_138_struct_000005_spg138_relaxed.cif,0.99902415,-27.866648060931944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BO_gen_output0_spg_138_138_struct_000005_spg138_relaxed.cif,-1.8169664,BO_gen_output0_spg_138_138_struct_000005_spg138,2.0,0.0
CrystalFormer-alex20,formula_Ca2BHO_gen_output0_spg_46_46_struct_000049_spg46_relaxed.cif,0.8905773,-12.942415192877355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2BHO_gen_output0_spg_46_46_struct_000049_spg46_relaxed.cif,-0.7712079,Ca2BHO_gen_output0_spg_46_46_struct_000049_spg46,2.0,1.0954451150103321
CrystalFormer-alex20,formula_Ba2AlGa4Hg3_gen_output0_spg_115_115_struct_000043_spg115_relaxed.cif,-0.0014339238,-0.0386562628362641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2AlGa4Hg3_gen_output0_spg_115_115_struct_000043_spg115_relaxed.cif,-0.39019477,Ba2AlGa4Hg3_gen_output0_spg_115_115_struct_000043_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_BaBO4_gen_output0_spg_88_88_struct_000060_spg88_relaxed.cif,0.9994631,-15.265543705440988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaBO4_gen_output0_spg_88_88_struct_000060_spg88_relaxed.cif,-1.9972532,BaBO4_gen_output0_spg_88_88_struct_000060_spg88,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Ca2Ag5Au3_gen_output0_spg_36_36_struct_000038_spg36_relaxed.cif,-0.00029587,-0.4524120051525771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Ag5Au3_gen_output0_spg_36_36_struct_000038_spg36_relaxed.cif,-0.35350806,Ca2Ag5Au3_gen_output0_spg_36_36_struct_000038_spg36,6.3,1.4866068747318506
CrystalFormer-alex20,formula_Ca2Te_gen_output0_spg_141_141_struct_000072_spg141_relaxed.cif,-0.0009320453,-9.885794000542212e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Te_gen_output0_spg_141_141_struct_000072_spg141_relaxed.cif,-1.185211,Ca2Te_gen_output0_spg_141_141_struct_000072_spg141,6.0,1.4142135623730951
CrystalFormer-alex20,formula_Ca2Sn3_gen_output0_spg_167_167_struct_000060_spg167_relaxed.cif,0.0001370199,-2.4036390297894408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Sn3_gen_output0_spg_167_167_struct_000060_spg167_relaxed.cif,-0.5784983,Ca2Sn3_gen_output0_spg_167_167_struct_000060_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Ca(SmSn)2_gen_output8_spg_166_166_struct_000098_spg166_relaxed.cif,0.00012819469,-1.1622378196983756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(SmSn)2_gen_output8_spg_166_166_struct_000098_spg166_relaxed.cif,-0.49142122,Ca(SmSn)2_gen_output8_spg_166_166_struct_000098_spg166,7.2,0.39999999999999997
CrystalFormer-alex20,formula_BeTlHgF5_gen_output6_spg_15_15_struct_000013_spg15_relaxed.cif,1.0008575,-0.9096668585659144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeTlHgF5_gen_output6_spg_15_15_struct_000013_spg15_relaxed.cif,-2.5018818,BeTlHgF5_gen_output6_spg_15_15_struct_000013_spg15,2.125,1.4523687548277813
CrystalFormer-alex20,formula_Ca2NiGe2Ir_gen_output1_spg_72_72_struct_000010_spg72_relaxed.cif,-0.0007329732,-4.917548795556981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2NiGe2Ir_gen_output1_spg_72_72_struct_000010_spg72_relaxed.cif,-0.64392185,Ca2NiGe2Ir_gen_output1_spg_72_72_struct_000010_spg72,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ca3Hg2F2_gen_output8_spg_14_14_struct_000056_spg14_relaxed.cif,0.00097263977,-1.0511626559933532e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3Hg2F2_gen_output8_spg_14_14_struct_000056_spg14_relaxed.cif,-2.1133456,Ca3Hg2F2_gen_output8_spg_14_14_struct_000056_spg14,3.4285714285714284,1.6781914463529617
CrystalFormer-alex20,formula_BeH2OF_gen_output0_spg_33_33_struct_000067_spg33_relaxed.cif,0.9989933,-0.5620426021387523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeH2OF_gen_output0_spg_33_33_struct_000067_spg33_relaxed.cif,-2.0985193,BeH2OF_gen_output0_spg_33_33_struct_000067_spg33,1.6,1.2
CrystalFormer-alex20,formula_BaCoMoO6_gen_output0_spg_149_149_struct_000019_spg149_relaxed.cif,0.00055300444,-1.594657671498642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCoMoO6_gen_output0_spg_149_149_struct_000019_spg149_relaxed.cif,-2.0791478,BaCoMoO6_gen_output0_spg_149_149_struct_000019_spg149,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Ba4MgZn4_gen_output0_spg_137_137_struct_000048_spg137_relaxed.cif,-0.0021748766,-9.615692878191592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4MgZn4_gen_output0_spg_137_137_struct_000048_spg137_relaxed.cif,-0.16672054,Ba4MgZn4_gen_output0_spg_137_137_struct_000048_spg137,4.0,2.8284271247461903
CrystalFormer-alex20,formula_Ca(PaTe2)2_gen_output0_spg_122_122_struct_000126_spg122_relaxed.cif,0.00067961216,5.178665718901984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(PaTe2)2_gen_output0_spg_122_122_struct_000126_spg122_relaxed.cif,-1.1573832,Ca(PaTe2)2_gen_output0_spg_122_122_struct_000126_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_BSCl_gen_output0_spg_179_179_struct_000000_spg179_relaxed.cif,0.99775803,-7.048768107283697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BSCl_gen_output0_spg_179_179_struct_000000_spg179_relaxed.cif,-0.9609169,BSCl_gen_output0_spg_179_179_struct_000000_spg179,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Ba6NaPt_gen_output0_spg_163_163_struct_000143_spg163_relaxed.cif,0.05256057,-1.0491164274329921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba6NaPt_gen_output0_spg_163_163_struct_000143_spg163_relaxed.cif,-0.2699292,Ba6NaPt_gen_output0_spg_163_163_struct_000143_spg163,2.25,2.165063509461097
CrystalFormer-alex20,formula_Ca(CoP)2_gen_output0_spg_40_40_struct_000037_spg40_relaxed.cif,9.595603e-05,-1.87490189909796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(CoP)2_gen_output0_spg_40_40_struct_000037_spg40_relaxed.cif,-0.7848996,Ca(CoP)2_gen_output0_spg_40_40_struct_000037_spg40,7.2,4.48998886412873
CrystalFormer-alex20,formula_Be4Cu2Ni5_gen_output0_spg_69_69_struct_000056_spg69_relaxed.cif,-0.0007465854,-4.822986767147011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be4Cu2Ni5_gen_output0_spg_69_69_struct_000056_spg69_relaxed.cif,-0.23460427,Be4Cu2Ni5_gen_output0_spg_69_69_struct_000056_spg69,7.636363636363637,4.205466729534683
CrystalFormer-alex20,formula_Ba3Pd2_gen_output0_spg_167_167_struct_000158_spg167_relaxed.cif,-0.00031549484,-2.4361752424390304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Pd2_gen_output0_spg_167_167_struct_000158_spg167_relaxed.cif,-0.4865308,Ba3Pd2_gen_output0_spg_167_167_struct_000158_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_BaCoAs2Rh_gen_output1_spg_119_119_struct_000029_spg119_relaxed.cif,-0.001290366,-0.1382824441632395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCoAs2Rh_gen_output1_spg_119_119_struct_000029_spg119_relaxed.cif,-0.7318709,BaCoAs2Rh_gen_output1_spg_119_119_struct_000029_spg119,4.8,1.6
CrystalFormer-alex20,formula_Ba12NaPd6_gen_output0_spg_204_204_struct_000050_spg204_relaxed.cif,0.0005879514,-0.382728718689459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba12NaPd6_gen_output0_spg_204_204_struct_000050_spg204_relaxed.cif,-0.40625733,Ba12NaPd6_gen_output0_spg_204_204_struct_000050_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Ba6Ge2AuN_gen_output6_spg_14_14_struct_000028_spg14_relaxed.cif,0.0021062829,-1.0311236625242117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba6Ge2AuN_gen_output6_spg_14_14_struct_000028_spg14_relaxed.cif,-0.5592041,Ba6Ge2AuN_gen_output6_spg_14_14_struct_000028_spg14,3.0,2.449489742783178
CrystalFormer-alex20,formula_BaSc3H16_gen_output0_spg_155_155_struct_000076_spg155_relaxed.cif,0.9974475,-18.14681877518473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSc3H16_gen_output0_spg_155_155_struct_000076_spg155_relaxed.cif,-0.46727246,BaSc3H16_gen_output0_spg_155_155_struct_000076_spg155,2.1,1.4798648586948744
CrystalFormer-alex20,formula_BaSrIr3Rh_gen_output2_spg_156_156_struct_000086_spg156_relaxed.cif,-0.00070504844,-0.1289870001540799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSrIr3Rh_gen_output2_spg_156_156_struct_000086_spg156_relaxed.cif,-0.11357492,BaSrIr3Rh_gen_output2_spg_156_156_struct_000086_spg156,3.8333333333333335,1.462494064565354
CrystalFormer-alex20,formula_Ba2MgZnHg2_gen_output0_spg_72_72_struct_000029_spg72_relaxed.cif,-0.0027558804,-9.305813359416361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2MgZnHg2_gen_output0_spg_72_72_struct_000029_spg72_relaxed.cif,-0.38255584,Ba2MgZnHg2_gen_output0_spg_72_72_struct_000029_spg72,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ca(AcSm)3_gen_output0_spg_176_176_struct_000115_spg176_relaxed.cif,-0.00092209876,-5.2184810146902664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(AcSm)3_gen_output0_spg_176_176_struct_000115_spg176_relaxed.cif,0.017759264,Ca(AcSm)3_gen_output0_spg_176_176_struct_000115_spg176,12.0,0.0
CrystalFormer-alex20,formula_BaNaCaBr4_gen_output0_spg_51_51_struct_000077_spg51_relaxed.cif,0.99887717,-1.9275050510635023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaNaCaBr4_gen_output0_spg_51_51_struct_000077_spg51_relaxed.cif,-1.8634609,BaNaCaBr4_gen_output0_spg_51_51_struct_000077_spg51,3.142857142857143,1.245399698154478
CrystalFormer-alex20,formula_BaNa2I3_gen_output0_spg_71_71_struct_000084_spg71_relaxed.cif,0.9988158,-0.7886813722015256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaNa2I3_gen_output0_spg_71_71_struct_000084_spg71_relaxed.cif,-1.5495933,BaNa2I3_gen_output0_spg_71_71_struct_000084_spg71,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_BaNaTa(S5I)2_gen_output0_spg_3_3_struct_000066_spg3_relaxed.cif,1.0005599,-1.768907878559942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaNaTa(S5I)2_gen_output0_spg_3_3_struct_000066_spg3_relaxed.cif,-0.99384093,BaNaTa(S5I)2_gen_output0_spg_3_3_struct_000066_spg3,2.1333333333333333,1.7074997966487597
CrystalFormer-alex20,formula_BaSrLi_gen_output8_spg_62_62_struct_000054_spg62_relaxed.cif,-0.0036933199,-1.2299500399296416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSrLi_gen_output8_spg_62_62_struct_000054_spg62_relaxed.cif,-0.0038520694,BaSrLi_gen_output8_spg_62_62_struct_000054_spg62,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Ba2ScAl4Pb3_gen_output0_spg_115_115_struct_000190_spg115_relaxed.cif,-0.0008219741,-2.087550745342196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2ScAl4Pb3_gen_output0_spg_115_115_struct_000190_spg115_relaxed.cif,-0.34719634,Ba2ScAl4Pb3_gen_output0_spg_115_115_struct_000190_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ca(Sn2Pd3)2_gen_output0_spg_187_187_struct_000106_spg187_relaxed.cif,0.00021448731,-9.98824435109466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Sn2Pd3)2_gen_output0_spg_187_187_struct_000106_spg187_relaxed.cif,-0.62773377,Ca(Sn2Pd3)2_gen_output0_spg_187_187_struct_000106_spg187,6.0,2.335496832484569
CrystalFormer-alex20,formula_Ba2Li3CdSb4_gen_output1_spg_115_115_struct_000043_spg115_relaxed.cif,-0.0019914657,-0.6601157176429401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Li3CdSb4_gen_output1_spg_115_115_struct_000043_spg115_relaxed.cif,-0.7824793,Ba2Li3CdSb4_gen_output1_spg_115_115_struct_000043_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ca2ZnGa_gen_output25_spg_225_225_struct_000040_spg225_relaxed.cif,-0.0021802671,2.037675026544585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2ZnGa_gen_output25_spg_225_225_struct_000040_spg225_relaxed.cif,-0.37926465,Ca2ZnGa_gen_output25_spg_225_225_struct_000040_spg225,8.0,0.0
CrystalFormer-alex20,formula_BeBrCl2_gen_output0_spg_14_14_struct_000196_spg14_relaxed.cif,0.99847734,-0.0924094143801089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeBrCl2_gen_output0_spg_14_14_struct_000196_spg14_relaxed.cif,-1.3888756,BeBrCl2_gen_output0_spg_14_14_struct_000196_spg14,1.25,0.4330127018922193
CrystalFormer-alex20,formula_Ca(PmAl3)2_gen_output2_spg_191_191_struct_000016_spg191_relaxed.cif,-9.730458e-06,-5.284187502180317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(PmAl3)2_gen_output2_spg_191_191_struct_000016_spg191_relaxed.cif,-0.3721618,Ca(PmAl3)2_gen_output2_spg_191_191_struct_000016_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ca(AcSc)3_gen_output0_spg_176_176_struct_000131_spg176_relaxed.cif,-0.0008082725,-7.198696399282065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(AcSc)3_gen_output0_spg_176_176_struct_000131_spg176_relaxed.cif,0.051932678,Ca(AcSc)3_gen_output0_spg_176_176_struct_000131_spg176,10.285714285714286,1.160576914947994
CrystalFormer-alex20,formula_BaBiPbO6_gen_output0_spg_7_7_struct_000001_spg7_relaxed.cif,-0.0010917671,-0.1253718226601541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaBiPbO6_gen_output0_spg_7_7_struct_000001_spg7_relaxed.cif,-1.5949377,BaBiPbO6_gen_output0_spg_7_7_struct_000001_spg7,3.3333333333333335,2.0
CrystalFormer-alex20,formula_Ca(Zn2Cu)4_gen_output12_spg_139_139_struct_000011_spg139_relaxed.cif,-0.0009971336,-8.267045825569184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Zn2Cu)4_gen_output12_spg_139_139_struct_000011_spg139_relaxed.cif,-0.20637932,Ca(Zn2Cu)4_gen_output12_spg_139_139_struct_000011_spg139,10.461538461538462,2.7905164841872394
CrystalFormer-alex20,formula_BaTc2MoO12_gen_output0_spg_114_114_struct_000009_spg114_relaxed.cif,-0.00017685816,-7.6041581435603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaTc2MoO12_gen_output0_spg_114_114_struct_000009_spg114_relaxed.cif,-1.4469972,BaTc2MoO12_gen_output0_spg_114_114_struct_000009_spg114,2.0,1.3228756555322954
CrystalFormer-alex20,formula_Ba4LiMg_gen_output4_spg_15_15_struct_000040_spg15_relaxed.cif,-0.000943806,-1.2366099219627845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4LiMg_gen_output4_spg_15_15_struct_000040_spg15_relaxed.cif,-0.014462471,Ba4LiMg_gen_output4_spg_15_15_struct_000040_spg15,8.0,0.0
CrystalFormer-alex20,formula_Ca(Ac3Sm)2_gen_output0_spg_187_187_struct_000028_spg187_relaxed.cif,-0.00063334405,-0.0161350625476264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Ac3Sm)2_gen_output0_spg_187_187_struct_000028_spg187_relaxed.cif,0.01854986,Ca(Ac3Sm)2_gen_output0_spg_187_187_struct_000028_spg187,11.333333333333334,1.247219128924647
CrystalFormer-alex20,formula_Ca3(SiNi)4_gen_output0_spg_217_217_struct_000000_spg217_relaxed.cif,-0.00080568716,-2.3092456883569338e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3(SiNi)4_gen_output0_spg_217_217_struct_000000_spg217_relaxed.cif,-0.5619528,Ca3(SiNi)4_gen_output0_spg_217_217_struct_000000_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_Ca(ThTe2)2_gen_output0_spg_122_122_struct_000208_spg122_relaxed.cif,0.0012530982,-1.3648536445796802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(ThTe2)2_gen_output0_spg_122_122_struct_000208_spg122_relaxed.cif,-1.4676442,Ca(ThTe2)2_gen_output0_spg_122_122_struct_000208_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_BaNa6Ca_gen_output0_spg_200_200_struct_000035_spg200_relaxed.cif,-0.001595676,-0.6574882180554505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaNa6Ca_gen_output0_spg_200_200_struct_000035_spg200_relaxed.cif,0.009442717,BaNa6Ca_gen_output0_spg_200_200_struct_000035_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_BeCoOsO6_gen_output0_spg_3_3_struct_000032_spg3_relaxed.cif,1.000768,-1.3347875699281264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeCoOsO6_gen_output0_spg_3_3_struct_000032_spg3_relaxed.cif,-1.7072616,BeCoOsO6_gen_output0_spg_3_3_struct_000032_spg3,1.7777777777777777,0.9162456945817024
CrystalFormer-alex20,formula_Ba4Tl4Sn_gen_output0_spg_137_137_struct_000021_spg137_relaxed.cif,-3.8247555e-05,-0.4822218960148631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Tl4Sn_gen_output0_spg_137_137_struct_000021_spg137_relaxed.cif,-0.4394131,Ba4Tl4Sn_gen_output0_spg_137_137_struct_000021_spg137,4.0,2.8284271247461903
CrystalFormer-alex20,formula_BaAc5Ir3_gen_output1_spg_10_10_struct_000081_spg10_relaxed.cif,-0.00072740763,-0.4771951888739409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaAc5Ir3_gen_output1_spg_10_10_struct_000081_spg10_relaxed.cif,-0.5625986,BaAc5Ir3_gen_output1_spg_10_10_struct_000081_spg10,3.5555555555555554,1.4229164972072996
CrystalFormer-alex20,formula_Ba6TlCl12_gen_output2_spg_148_148_struct_000019_spg148_relaxed.cif,1.0022459,-8.665675264253834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba6TlCl12_gen_output2_spg_148_148_struct_000019_spg148_relaxed.cif,-2.773496,Ba6TlCl12_gen_output2_spg_148_148_struct_000019_spg148,5.052631578947368,1.3944885578412392
CrystalFormer-alex20,formula_BaTl4In5Au_gen_output6_spg_1_1_struct_000056_spg1_relaxed.cif,-0.0001442954,-0.0245228307074557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaTl4In5Au_gen_output6_spg_1_1_struct_000056_spg1_relaxed.cif,-0.19505186,BaTl4In5Au_gen_output6_spg_1_1_struct_000056_spg1,4.909090909090909,1.6211413181933643
CrystalFormer-alex20,formula_Ba2In3Sn4_gen_output0_spg_64_64_struct_000076_spg64_relaxed.cif,0.0013557747,-0.8461110281186929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2In3Sn4_gen_output0_spg_64_64_struct_000076_spg64_relaxed.cif,-0.41803688,Ba2In3Sn4_gen_output0_spg_64_64_struct_000076_spg64,5.777777777777778,2.4393887111222385
CrystalFormer-alex20,formula_Bi2Ir_gen_output0_spg_205_205_struct_000000_spg205_relaxed.cif,0.00079969317,-7.302461541986937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Bi2Ir_gen_output0_spg_205_205_struct_000000_spg205_relaxed.cif,-0.07515699,Bi2Ir_gen_output0_spg_205_205_struct_000000_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ba(SrMg)2_gen_output3_spg_164_164_struct_000081_spg164_relaxed.cif,-0.0016977489,-4.891521022207645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba(SrMg)2_gen_output3_spg_164_164_struct_000081_spg164_relaxed.cif,-0.043743238,Ba(SrMg)2_gen_output3_spg_164_164_struct_000081_spg164,6.4,1.3564659966250536
CrystalFormer-alex20,formula_Be2NbMo2W_gen_output0_spg_3_3_struct_000000_spg3_relaxed.cif,0.000976894,-0.0702152646509914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be2NbMo2W_gen_output0_spg_3_3_struct_000000_spg3_relaxed.cif,-0.13181734,Be2NbMo2W_gen_output0_spg_3_3_struct_000000_spg3,5.666666666666667,3.7267799624996494
CrystalFormer-alex20,formula_BaTl2AgPb_gen_output1_spg_44_44_struct_000037_spg44_relaxed.cif,8.939952e-05,-0.0283657520068945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaTl2AgPb_gen_output1_spg_44_44_struct_000037_spg44_relaxed.cif,-0.3073662,BaTl2AgPb_gen_output1_spg_44_44_struct_000037_spg44,6.0,5.176871642217914
CrystalFormer-alex20,formula_BaMg3Ir_gen_output0_spg_221_221_struct_000031_spg221_relaxed.cif,0.00047500804,-1.3986824568718328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaMg3Ir_gen_output0_spg_221_221_struct_000031_spg221_relaxed.cif,-0.284261,BaMg3Ir_gen_output0_spg_221_221_struct_000031_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Ca(TmAl3)2_gen_output2_spg_191_191_struct_000055_spg191_relaxed.cif,6.377697e-06,-1.5209620006491766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(TmAl3)2_gen_output2_spg_191_191_struct_000055_spg191_relaxed.cif,-0.39785808,Ca(TmAl3)2_gen_output2_spg_191_191_struct_000055_spg191,6.222222222222222,4.589305872902974
CrystalFormer-alex20,formula_BeH3OF_gen_output0_spg_7_7_struct_000066_spg7_relaxed.cif,0.99818325,-2.152143316124268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeH3OF_gen_output0_spg_7_7_struct_000066_spg7_relaxed.cif,-1.7080842,BeH3OF_gen_output0_spg_7_7_struct_000066_spg7,1.6666666666666667,1.1055415967851332
CrystalFormer-alex20,formula_BaMoO4_gen_output0_spg_88_88_struct_000043_spg88_relaxed.cif,0.9978256,-4.74121614311363e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaMoO4_gen_output0_spg_88_88_struct_000043_spg88_relaxed.cif,-2.6833262,BaMoO4_gen_output0_spg_88_88_struct_000043_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_BRhW_gen_output9_spg_62_62_struct_000052_spg62_relaxed.cif,-2.5149435e-05,-1.0381929435865697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BRhW_gen_output9_spg_62_62_struct_000052_spg62_relaxed.cif,-0.30358124,BRhW_gen_output9_spg_62_62_struct_000052_spg62,3.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_BaCaZn2_gen_output7_spg_123_123_struct_000043_spg123_relaxed.cif,-0.001582861,-7.824167724991539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCaZn2_gen_output7_spg_123_123_struct_000043_spg123_relaxed.cif,-0.19083706,BaCaZn2_gen_output7_spg_123_123_struct_000043_spg123,8.0,3.6742346141747673
CrystalFormer-alex20,formula_Be17AlOs_gen_output0_spg_160_160_struct_000119_spg160_relaxed.cif,-0.0014499091,-2.162538480379575e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be17AlOs_gen_output0_spg_160_160_struct_000119_spg160_relaxed.cif,-0.11443177,Be17AlOs_gen_output0_spg_160_160_struct_000119_spg160,9.052631578947368,2.874089040310747
CrystalFormer-alex20,formula_Bi4PbAu2_gen_output5_spg_139_139_struct_000092_spg139_relaxed.cif,0.0009512082,-0.5826149085463579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Bi4PbAu2_gen_output5_spg_139_139_struct_000092_spg139_relaxed.cif,-0.0848333,Bi4PbAu2_gen_output5_spg_139_139_struct_000092_spg139,10.571428571428571,1.3997084244475302
CrystalFormer-alex20,formula_Ca(Sn3Pt)4_gen_output0_spg_204_204_struct_000053_spg204_relaxed.cif,6.549433e-05,-2.152770454906909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Sn3Pt)4_gen_output0_spg_204_204_struct_000053_spg204_relaxed.cif,-0.41545638,Ca(Sn3Pt)4_gen_output0_spg_204_204_struct_000053_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Ca(GaGe)2_gen_output0_spg_43_43_struct_000032_spg43_relaxed.cif,3.8020313e-05,-0.6813801135172531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(GaGe)2_gen_output0_spg_43_43_struct_000032_spg43_relaxed.cif,-0.34300032,Ca(GaGe)2_gen_output0_spg_43_43_struct_000032_spg43,4.4,1.8547236990991407
CrystalFormer-alex20,formula_Be2O3F4_gen_output0_spg_46_46_struct_000072_spg46_relaxed.cif,0.9993936,-3.8441467928026025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be2O3F4_gen_output0_spg_46_46_struct_000072_spg46_relaxed.cif,-2.241408,Be2O3F4_gen_output0_spg_46_46_struct_000072_spg46,1.8888888888888888,0.9938079899999067
CrystalFormer-alex20,formula_Ca2PdPb_gen_output0_spg_6_6_struct_000037_spg6_relaxed.cif,-0.0010421462,-0.0151084539032979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2PdPb_gen_output0_spg_6_6_struct_000037_spg6_relaxed.cif,-0.5884923,Ca2PdPb_gen_output0_spg_6_6_struct_000037_spg6,8.0,1.4142135623730951
CrystalFormer-alex20,formula_BaCd2InPt_gen_output1_spg_44_44_struct_000018_spg44_relaxed.cif,-0.00062965974,-0.0519072133325739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCd2InPt_gen_output1_spg_44_44_struct_000018_spg44_relaxed.cif,-0.5188386,BaCd2InPt_gen_output1_spg_44_44_struct_000018_spg44,5.2,3.5440090293338704
CrystalFormer-alex20,formula_BaCd5_gen_output0_spg_182_182_struct_000041_spg182_relaxed.cif,-0.0026952624,-0.7348147645785886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCd5_gen_output0_spg_182_182_struct_000041_spg182_relaxed.cif,-0.22438374,BaCd5_gen_output0_spg_182_182_struct_000041_spg182,4.333333333333333,0.7453559924999298
CrystalFormer-alex20,formula_Ba2Li3GaBi4_gen_output0_spg_115_115_struct_000250_spg115_relaxed.cif,0.00044410676,-0.0527415188252998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Li3GaBi4_gen_output0_spg_115_115_struct_000250_spg115_relaxed.cif,-0.6801108,Ba2Li3GaBi4_gen_output0_spg_115_115_struct_000250_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ca2(BiPb)3_gen_output0_spg_1_1_struct_000045_spg1_relaxed.cif,-0.0015615933,-0.0370293960526492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2(BiPb)3_gen_output0_spg_1_1_struct_000045_spg1_relaxed.cif,-0.36771232,Ca2(BiPb)3_gen_output0_spg_1_1_struct_000045_spg1,7.125,1.6153559979150107
CrystalFormer-alex20,formula_Ca2AcLaNd2Y3Sc_gen_output7_spg_2_2_struct_000097_spg2_relaxed.cif,-0.0005513802,1.1991989549736966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2AcLaNd2Y3Sc_gen_output7_spg_2_2_struct_000097_spg2_relaxed.cif,0.010995269,Ca2AcLaNd2Y3Sc_gen_output7_spg_2_2_struct_000097_spg2,5.2,1.8330302779823362
CrystalFormer-alex20,formula_Ba2Ca7_gen_output5_spg_189_189_struct_000052_spg189_relaxed.cif,-0.0027856752,-6.276162040722242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Ca7_gen_output5_spg_189_189_struct_000052_spg189_relaxed.cif,0.015309349,Ba2Ca7_gen_output5_spg_189_189_struct_000052_spg189,10.666666666666666,0.4714045207910317
CrystalFormer-alex20,formula_BaCaAl2_gen_output3_spg_123_123_struct_000061_spg123_relaxed.cif,-0.00086565316,-0.8863202574227791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCaAl2_gen_output3_spg_123_123_struct_000061_spg123_relaxed.cif,-0.077581435,BaCaAl2_gen_output3_spg_123_123_struct_000061_spg123,8.0,3.6742346141747673
CrystalFormer-alex20,formula_Ca(ClF)2_gen_output0_spg_141_141_struct_000093_spg141_relaxed.cif,1.0010035,-4.290610202805316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(ClF)2_gen_output0_spg_141_141_struct_000093_spg141_relaxed.cif,-2.2416356,Ca(ClF)2_gen_output0_spg_141_141_struct_000093_spg141,1.6,0.48989794855663565
CrystalFormer-alex20,formula_Ca(SmSn)3_gen_output0_spg_176_176_struct_000039_spg176_relaxed.cif,0.00033291057,-3.606704551342593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(SmSn)3_gen_output0_spg_176_176_struct_000039_spg176_relaxed.cif,-0.64571965,Ca(SmSn)3_gen_output0_spg_176_176_struct_000039_spg176,7.714285714285714,2.5475077857324293
CrystalFormer-alex20,formula_Ba3Sn3Pt2_gen_output3_spg_63_63_struct_000007_spg63_relaxed.cif,0.0005481504,2.7212849145473685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Sn3Pt2_gen_output3_spg_63_63_struct_000007_spg63_relaxed.cif,-0.81797206,Ba3Sn3Pt2_gen_output3_spg_63_63_struct_000007_spg63,4.75,2.1065374432940898
CrystalFormer-alex20,formula_BaSr_gen_output0_spg_6_6_struct_000023_spg6_relaxed.cif,-0.0018537715,-0.1697840602571087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSr_gen_output0_spg_6_6_struct_000023_spg6_relaxed.cif,-0.023360372,BaSr_gen_output0_spg_6_6_struct_000023_spg6,8.333333333333334,1.247219128924647
CrystalFormer-alex20,formula_Ba5Sr_gen_output5_spg_8_8_struct_000007_spg8_relaxed.cif,-0.0019211434,-7.941599351401252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba5Sr_gen_output5_spg_8_8_struct_000007_spg8_relaxed.cif,-0.076740295,Ba5Sr_gen_output5_spg_8_8_struct_000007_spg8,12.0,0.0
CrystalFormer-alex20,formula_BaInSb_gen_output4_spg_129_129_struct_000061_spg129_relaxed.cif,0.00057271123,-1.4272218485597303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaInSb_gen_output4_spg_129_129_struct_000061_spg129_relaxed.cif,-0.77713954,BaInSb_gen_output4_spg_129_129_struct_000061_spg129,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Ca(LaGa)2_gen_output0_spg_127_127_struct_000131_spg127_relaxed.cif,-0.0011199899,-0.8844114485629201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(LaGa)2_gen_output0_spg_127_127_struct_000131_spg127_relaxed.cif,-0.50598764,Ca(LaGa)2_gen_output0_spg_127_127_struct_000131_spg127,3.6,2.2449944320643644
CrystalFormer-alex20,formula_BPt2_gen_output0_spg_19_19_struct_000020_spg19_relaxed.cif,-0.0021644644,-1.377166364392461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BPt2_gen_output0_spg_19_19_struct_000020_spg19_relaxed.cif,-0.21594664,BPt2_gen_output0_spg_19_19_struct_000020_spg19,3.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_BaLaGaS4_gen_output0_spg_11_11_struct_000220_spg11_relaxed.cif,1.000182,-1.9438896423357264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaLaGaS4_gen_output0_spg_11_11_struct_000220_spg11_relaxed.cif,-2.0046394,BaLaGaS4_gen_output0_spg_11_11_struct_000220_spg11,2.857142857142857,2.231499907401901
CrystalFormer-alex20,formula_Ba4Sr_gen_output7_spg_15_15_struct_000034_spg15_relaxed.cif,-0.0016882494,-0.0446801068657425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Sr_gen_output7_spg_15_15_struct_000034_spg15_relaxed.cif,-0.055370077,Ba4Sr_gen_output7_spg_15_15_struct_000034_spg15,5.6,0.7999999999999999
CrystalFormer-alex20,formula_BaBPtN_gen_output2_spg_129_129_struct_000031_spg129_relaxed.cif,0.0004192628,-2.47629454989272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaBPtN_gen_output2_spg_129_129_struct_000031_spg129_relaxed.cif,-0.9036788,BaBPtN_gen_output2_spg_129_129_struct_000031_spg129,2.75,1.7853571071357126
CrystalFormer-alex20,formula_Be3Os_gen_output8_spg_63_63_struct_000082_spg63_relaxed.cif,7.247552e-05,-5.613226679777691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be3Os_gen_output8_spg_63_63_struct_000082_spg63_relaxed.cif,-0.26965618,Be3Os_gen_output8_spg_63_63_struct_000082_spg63,6.5,1.6583123951777
CrystalFormer-alex20,formula_Ca2NpSiN5_gen_output1_spg_36_36_struct_000025_spg36_relaxed.cif,0.9989239,-1.5077841878487754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2NpSiN5_gen_output1_spg_36_36_struct_000025_spg36_relaxed.cif,-1.2852057,Ca2NpSiN5_gen_output1_spg_36_36_struct_000025_spg36,2.4444444444444446,1.4989708403591155
CrystalFormer-alex20,formula_BeOF2_gen_output0_spg_19_19_struct_000046_spg19_relaxed.cif,0.9982933,-14.69880896551564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeOF2_gen_output0_spg_19_19_struct_000046_spg19_relaxed.cif,-1.8534195,BeOF2_gen_output0_spg_19_19_struct_000046_spg19,2.0,0.7071067811865476
CrystalFormer-alex20,formula_Ba3Ca4Pt_gen_output1_spg_25_25_struct_000047_spg25_relaxed.cif,-0.001799386,-0.0281315761111593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Ca4Pt_gen_output1_spg_25_25_struct_000047_spg25_relaxed.cif,-0.28988177,Ba3Ca4Pt_gen_output1_spg_25_25_struct_000047_spg25,6.0,3.427827300200522
CrystalFormer-alex20,formula_Ca2CeHfSb4_gen_output0_spg_10_10_struct_000219_spg10_relaxed.cif,-0.00066542625,-9.13249146058482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2CeHfSb4_gen_output0_spg_10_10_struct_000219_spg10_relaxed.cif,-1.0019131,Ca2CeHfSb4_gen_output0_spg_10_10_struct_000219_spg10,6.0,0.0
CrystalFormer-alex20,formula_BaLiRhO5_gen_output6_spg_15_15_struct_000011_spg15_relaxed.cif,-0.0041572005,-1.557325272208654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaLiRhO5_gen_output6_spg_15_15_struct_000011_spg15_relaxed.cif,-1.7681068,BaLiRhO5_gen_output6_spg_15_15_struct_000011_spg15,3.375,1.9324531042175384
CrystalFormer-alex20,formula_Ca(HoMg3)2_gen_output4_spg_191_191_struct_000095_spg191_relaxed.cif,-0.00058396906,-2.45230095598991e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(HoMg3)2_gen_output4_spg_191_191_struct_000095_spg191_relaxed.cif,-0.049257174,Ca(HoMg3)2_gen_output4_spg_191_191_struct_000095_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Ca2TbDyS4_gen_output0_spg_10_10_struct_000221_spg10_relaxed.cif,-0.0021649003,-1.8295952261705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2TbDyS4_gen_output0_spg_10_10_struct_000221_spg10_relaxed.cif,-2.3346748,Ca2TbDyS4_gen_output0_spg_10_10_struct_000221_spg10,6.0,0.0
CrystalFormer-alex20,formula_BaCaPtSe2Br3_gen_output1_spg_6_6_struct_000087_spg6_relaxed.cif,0.9965111,-0.1805886933347829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCaPtSe2Br3_gen_output1_spg_6_6_struct_000087_spg6_relaxed.cif,-1.8693926,BaCaPtSe2Br3_gen_output1_spg_6_6_struct_000087_spg6,2.5,1.3228756555322954
CrystalFormer-alex20,formula_Ba(CeTe)2_gen_output0_spg_108_108_struct_000013_spg108_relaxed.cif,0.00024509802,-0.8598196795986573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba(CeTe)2_gen_output0_spg_108_108_struct_000013_spg108_relaxed.cif,-1.2940404,Ba(CeTe)2_gen_output0_spg_108_108_struct_000013_spg108,6.8,1.4696938456699067
CrystalFormer-alex20,formula_BaMgZn2_gen_output1_spg_6_6_struct_000043_spg6_relaxed.cif,-0.0013635531,-0.0277080698768686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaMgZn2_gen_output1_spg_6_6_struct_000043_spg6_relaxed.cif,-0.20440173,BaMgZn2_gen_output1_spg_6_6_struct_000043_spg6,4.25,2.277608394786075
CrystalFormer-alex20,formula_Ba5Tl2Sn_gen_output3_spg_140_140_struct_000020_spg140_relaxed.cif,-0.0013978109,-0.416112227553041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba5Tl2Sn_gen_output3_spg_140_140_struct_000020_spg140_relaxed.cif,-0.40396404,Ba5Tl2Sn_gen_output3_spg_140_140_struct_000020_spg140,5.5,2.1213203435596424
CrystalFormer-alex20,formula_Ca(ZnGe)2_gen_output0_spg_115_115_struct_000188_spg115_relaxed.cif,-0.00068282336,8.626396408137175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(ZnGe)2_gen_output0_spg_115_115_struct_000188_spg115_relaxed.cif,-0.3341028,Ca(ZnGe)2_gen_output0_spg_115_115_struct_000188_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ba5CaZnGa_gen_output1_spg_6_6_struct_000083_spg6_relaxed.cif,-0.0024659187,-0.0280866778081361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba5CaZnGa_gen_output1_spg_6_6_struct_000083_spg6_relaxed.cif,-0.17406806,Ba5CaZnGa_gen_output1_spg_6_6_struct_000083_spg6,3.375,2.341874249399399
CrystalFormer-alex20,formula_Ba2LiMg_gen_output11_spg_225_225_struct_000054_spg225_relaxed.cif,-0.002220124,5.03671454745469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2LiMg_gen_output11_spg_225_225_struct_000054_spg225_relaxed.cif,-0.04379286,Ba2LiMg_gen_output11_spg_225_225_struct_000054_spg225,8.0,0.0
CrystalFormer-alex20,formula_Ba2TlIO4_gen_output0_spg_9_9_struct_000085_spg9_relaxed.cif,0.9977366,-0.2063760326152671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2TlIO4_gen_output0_spg_9_9_struct_000085_spg9_relaxed.cif,-1.6242785,Ba2TlIO4_gen_output0_spg_9_9_struct_000085_spg9,2.0,1.5
CrystalFormer-alex20,formula_BaSrCd6_gen_output0_spg_38_38_struct_000024_spg38_relaxed.cif,-0.0022879578,-0.3674942022284428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSrCd6_gen_output0_spg_38_38_struct_000024_spg38_relaxed.cif,-0.32259038,BaSrCd6_gen_output0_spg_38_38_struct_000024_spg38,7.5,2.598076211353316
CrystalFormer-alex20,formula_BaSb2Rh_gen_output10_spg_63_63_struct_000061_spg63_relaxed.cif,-0.0018299296,-9.738847521991745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSb2Rh_gen_output10_spg_63_63_struct_000061_spg63_relaxed.cif,-0.8688563,BaSb2Rh_gen_output10_spg_63_63_struct_000061_spg63,6.25,5.261891294962297
CrystalFormer-alex20,formula_Ca2ScZnTe5_gen_output1_spg_36_36_struct_000004_spg36_relaxed.cif,1.0005867,-0.0259286886431768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2ScZnTe5_gen_output1_spg_36_36_struct_000004_spg36_relaxed.cif,-1.1335347,Ca2ScZnTe5_gen_output1_spg_36_36_struct_000004_spg36,3.5555555555555554,2.165954298846436
CrystalFormer-alex20,formula_Ba2SrLi_gen_output2_spg_44_44_struct_000049_spg44_relaxed.cif,-0.0029895455,-0.0288531109852682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2SrLi_gen_output2_spg_44_44_struct_000049_spg44_relaxed.cif,-0.025690258,Ba2SrLi_gen_output2_spg_44_44_struct_000049_spg44,3.5,1.6583123951777
CrystalFormer-alex20,formula_Ca2SmOsO6_gen_output0_spg_146_146_struct_000073_spg146_relaxed.cif,0.93499076,-0.0490761174741055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2SmOsO6_gen_output0_spg_146_146_struct_000073_spg146_relaxed.cif,-2.874045,Ca2SmOsO6_gen_output0_spg_146_146_struct_000073_spg146,3.0,2.449489742783178
CrystalFormer-alex20,formula_Ba2Sn5Au4_gen_output0_spg_69_69_struct_000050_spg69_relaxed.cif,0.0016700849,-0.4769676803951264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Sn5Au4_gen_output0_spg_69_69_struct_000050_spg69_relaxed.cif,-0.52544755,Ba2Sn5Au4_gen_output0_spg_69_69_struct_000050_spg69,6.545454545454546,3.822508371205206
CrystalFormer-alex20,formula_Ca(Cd2Ge)2_gen_output3_spg_65_65_struct_000062_spg65_relaxed.cif,-0.00047682598,-0.3972033757373009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Cd2Ge)2_gen_output3_spg_65_65_struct_000062_spg65_relaxed.cif,-0.20273712,Ca(Cd2Ge)2_gen_output3_spg_65_65_struct_000062_spg65,3.7142857142857144,3.5742845723419436
CrystalFormer-alex20,formula_BaNa2LiTl2_gen_output2_spg_11_11_struct_000091_spg11_relaxed.cif,-0.0014069527,-1.1464736514670381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaNa2LiTl2_gen_output2_spg_11_11_struct_000091_spg11_relaxed.cif,-0.19705905,BaNa2LiTl2_gen_output2_spg_11_11_struct_000091_spg11,4.5,1.5
CrystalFormer-alex20,formula_Ca2Sn7Pb2_gen_output4_spg_38_38_struct_000093_spg38_relaxed.cif,-0.0008347742,-1.671262231607793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Sn7Pb2_gen_output4_spg_38_38_struct_000093_spg38_relaxed.cif,-0.1819858,Ca2Sn7Pb2_gen_output4_spg_38_38_struct_000093_spg38,6.0,1.8090680674665818
CrystalFormer-alex20,formula_Ca2SnMoO6_gen_output0_spg_146_146_struct_000184_spg146_relaxed.cif,0.99936604,-0.4714260105232246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2SnMoO6_gen_output0_spg_146_146_struct_000184_spg146_relaxed.cif,-2.650548,Ca2SnMoO6_gen_output0_spg_146_146_struct_000184_spg146,3.6,1.9595917942265426
CrystalFormer-alex20,formula_Ba4NaTi3O12_gen_output0_spg_229_229_struct_000010_spg229_relaxed.cif,0.99982655,-4.859610566352933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4NaTi3O12_gen_output0_spg_229_229_struct_000010_spg229_relaxed.cif,-3.089776,Ba4NaTi3O12_gen_output0_spg_229_229_struct_000010_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_Ba2ScTlTe5_gen_output0_spg_36_36_struct_000011_spg36_relaxed.cif,1.0000122,-0.1113864266045914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2ScTlTe5_gen_output0_spg_36_36_struct_000011_spg36_relaxed.cif,-1.3536787,Ba2ScTlTe5_gen_output0_spg_36_36_struct_000011_spg36,3.5555555555555554,2.2166597048066667
CrystalFormer-alex20,formula_Ba2Ca5Sn_gen_output0_spg_115_115_struct_000098_spg115_relaxed.cif,-0.0021525212,-0.7297435471885174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Ca5Sn_gen_output0_spg_115_115_struct_000098_spg115_relaxed.cif,-0.1642363,Ba2Ca5Sn_gen_output0_spg_115_115_struct_000098_spg115,11.0,1.7320508075688772
CrystalFormer-alex20,formula_Ca2F3_gen_output0_spg_167_167_struct_000110_spg167_relaxed.cif,0.9985943,-2.6739524994383816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2F3_gen_output0_spg_167_167_struct_000110_spg167_relaxed.cif,-3.8197703,Ca2F3_gen_output0_spg_167_167_struct_000110_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Ba6PdAu2Se_gen_output0_spg_146_146_struct_000078_spg146_relaxed.cif,-0.00045204535,-9.260492924732718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba6PdAu2Se_gen_output0_spg_146_146_struct_000078_spg146_relaxed.cif,-0.899842,Ba6PdAu2Se_gen_output0_spg_146_146_struct_000078_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Ba4Dy(WO4)3_gen_output1_spg_229_229_struct_000009_spg229_relaxed.cif,-5.748123e-05,-1.688195380334705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Dy(WO4)3_gen_output1_spg_229_229_struct_000009_spg229_relaxed.cif,-2.865852,Ba4Dy(WO4)3_gen_output1_spg_229_229_struct_000009_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_Ba2PmGaS5_gen_output2_spg_36_36_struct_000009_spg36_relaxed.cif,1.000918,-0.1552471337361081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2PmGaS5_gen_output2_spg_36_36_struct_000009_spg36_relaxed.cif,-2.02524,Ba2PmGaS5_gen_output2_spg_36_36_struct_000009_spg36,3.0,1.8856180831641267
CrystalFormer-alex20,formula_Ca2Al3Zn_gen_output1_spg_25_25_struct_000030_spg25_relaxed.cif,-0.0014114752,-1.021856727794337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Al3Zn_gen_output1_spg_25_25_struct_000030_spg25_relaxed.cif,-0.29587924,Ca2Al3Zn_gen_output1_spg_25_25_struct_000030_spg25,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ba3In2Pb3_gen_output0_spg_63_63_struct_000020_spg63_relaxed.cif,-0.000518769,-7.785916224941036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3In2Pb3_gen_output0_spg_63_63_struct_000020_spg63_relaxed.cif,-0.49646077,Ba3In2Pb3_gen_output0_spg_63_63_struct_000020_spg63,5.0,2.3979157616563596
CrystalFormer-alex20,formula_Ca3Ac2La2NdSc_gen_output0_spg_46_46_struct_000034_spg46_relaxed.cif,-0.00087157264,-5.360310485062095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3Ac2La2NdSc_gen_output0_spg_46_46_struct_000034_spg46_relaxed.cif,0.02803275,Ca3Ac2La2NdSc_gen_output0_spg_46_46_struct_000034_spg46,5.111111111111111,1.6629588385661962
CrystalFormer-alex20,formula_Ca2Al3In_gen_output0_spg_69_69_struct_000009_spg69_relaxed.cif,-0.0014317334,-1.5793865388112516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Al3In_gen_output0_spg_69_69_struct_000009_spg69_relaxed.cif,-0.33154562,Ca2Al3In_gen_output0_spg_69_69_struct_000009_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_BaSbPt_gen_output0_spg_131_131_struct_000038_spg131_relaxed.cif,0.0012141131,-3.537988090414938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSbPt_gen_output0_spg_131_131_struct_000038_spg131_relaxed.cif,-0.59905446,BaSbPt_gen_output0_spg_131_131_struct_000038_spg131,2.0,0.0
CrystalFormer-alex20,formula_Ba4Ca(MoO4)3_gen_output0_spg_229_229_struct_000004_spg229_relaxed.cif,0.9952245,-16.41927059782994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Ca(MoO4)3_gen_output0_spg_229_229_struct_000004_spg229_relaxed.cif,-2.768558,Ba4Ca(MoO4)3_gen_output0_spg_229_229_struct_000004_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_Ca2SbRh2_gen_output0_spg_10_10_struct_000091_spg10_relaxed.cif,-0.0015399642,-1.117340868805285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2SbRh2_gen_output0_spg_10_10_struct_000091_spg10_relaxed.cif,-0.7006084,Ca2SbRh2_gen_output0_spg_10_10_struct_000091_spg10,4.0,1.6733200530681511
CrystalFormer-alex20,formula_Ca(NiSn3)4_gen_output1_spg_204_204_struct_000023_spg204_relaxed.cif,0.0009553805,-2.0099425700821178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(NiSn3)4_gen_output1_spg_204_204_struct_000023_spg204_relaxed.cif,-0.18178947,Ca(NiSn3)4_gen_output1_spg_204_204_struct_000023_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Ca(CuAs)3_gen_output0_spg_223_223_struct_000031_spg223_relaxed.cif,-0.0007220395,-1.861764935126748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(CuAs)3_gen_output0_spg_223_223_struct_000031_spg223_relaxed.cif,-0.13777965,Ca(CuAs)3_gen_output0_spg_223_223_struct_000031_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_BaMoO3_gen_output0_spg_161_161_struct_000066_spg161_relaxed.cif,-0.00081801414,-11.568050309447983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaMoO3_gen_output0_spg_161_161_struct_000066_spg161_relaxed.cif,-2.58388,BaMoO3_gen_output0_spg_161_161_struct_000066_spg161,4.8,3.9191835884530843
CrystalFormer-alex20,formula_Ba2HfCdTe5_gen_output2_spg_36_36_struct_000013_spg36_relaxed.cif,0.9980669,-0.022182256353955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2HfCdTe5_gen_output2_spg_36_36_struct_000013_spg36_relaxed.cif,-1.3777432,Ba2HfCdTe5_gen_output2_spg_36_36_struct_000013_spg36,3.6666666666666665,2.211083193570267
CrystalFormer-alex20,formula_BiPb_gen_output1_spg_10_10_struct_000099_spg10_relaxed.cif,0.00027506053,-0.6013230168411678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BiPb_gen_output1_spg_10_10_struct_000099_spg10_relaxed.cif,0.030897215,BiPb_gen_output1_spg_10_10_struct_000099_spg10,4.75,0.82915619758885
CrystalFormer-alex20,formula_BiAuSe2_gen_output0_spg_122_122_struct_000253_spg122_relaxed.cif,0.00719849,-0.3909490104794283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BiAuSe2_gen_output0_spg_122_122_struct_000253_spg122_relaxed.cif,-0.21174936,BiAuSe2_gen_output0_spg_122_122_struct_000253_spg122,4.0,0.0
CrystalFormer-alex20,formula_BeGeF3_gen_output1_spg_4_4_struct_000012_spg4_relaxed.cif,0.9969586,-0.9869227725339516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeGeF3_gen_output1_spg_4_4_struct_000012_spg4_relaxed.cif,-2.8533897,BeGeF3_gen_output1_spg_4_4_struct_000012_spg4,1.8,1.1661903789690602
CrystalFormer-alex20,formula_BeVB_gen_output1_spg_70_70_struct_000018_spg70_relaxed.cif,-0.00021518394,-9.633336709206072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeVB_gen_output1_spg_70_70_struct_000018_spg70_relaxed.cif,-0.5116067,BeVB_gen_output1_spg_70_70_struct_000018_spg70,5.0,0.816496580927726
CrystalFormer-alex20,formula_Ca2GePd3_gen_output0_spg_69_69_struct_000057_spg69_relaxed.cif,-9.641051e-05,-2.319270106273387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2GePd3_gen_output0_spg_69_69_struct_000057_spg69_relaxed.cif,-0.7631706,Ca2GePd3_gen_output0_spg_69_69_struct_000057_spg69,5.0,5.0
CrystalFormer-alex20,formula_Ba2SrLi16_gen_output0_spg_160_160_struct_000111_spg160_relaxed.cif,-0.005075954,6.740263142002844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2SrLi16_gen_output0_spg_160_160_struct_000111_spg160_relaxed.cif,0.09347895,Ba2SrLi16_gen_output0_spg_160_160_struct_000111_spg160,9.210526315789474,1.9888888029148617
CrystalFormer-alex20,formula_Ca2Cd3Pt_gen_output1_spg_25_25_struct_000023_spg25_relaxed.cif,-0.0017595887,-0.0509491334185839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Cd3Pt_gen_output1_spg_25_25_struct_000023_spg25_relaxed.cif,-0.53767097,Ca2Cd3Pt_gen_output1_spg_25_25_struct_000023_spg25,4.666666666666667,2.6246692913372702
CrystalFormer-alex20,formula_Ba3Ga(SbAu3)2_gen_output5_spg_164_164_struct_000033_spg164_relaxed.cif,0.0013375953,-0.5646205738197903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Ga(SbAu3)2_gen_output5_spg_164_164_struct_000033_spg164_relaxed.cif,-0.67577267,Ba3Ga(SbAu3)2_gen_output5_spg_164_164_struct_000033_spg164,4.0,2.6457513110645907
CrystalFormer-alex20,formula_Ca2Al5Au3_gen_output0_spg_72_72_struct_000000_spg72_relaxed.cif,-0.00012237951,-1.5626520614253146e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Al5Au3_gen_output0_spg_72_72_struct_000000_spg72_relaxed.cif,-0.58160776,Ca2Al5Au3_gen_output0_spg_72_72_struct_000000_spg72,6.0,3.03315017762062
CrystalFormer-alex20,formula_BaBiSbO6_gen_output0_spg_9_9_struct_000068_spg9_relaxed.cif,0.9968257,-0.282352297981058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaBiSbO6_gen_output0_spg_9_9_struct_000068_spg9_relaxed.cif,-1.3634881,BaBiSbO6_gen_output0_spg_9_9_struct_000068_spg9,2.2222222222222223,1.872477727372524
CrystalFormer-alex20,formula_Ba4Sr5Ca4_gen_output1_spg_87_87_struct_000016_spg87_relaxed.cif,-0.0021444336,6.001301711005841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Sr5Ca4_gen_output1_spg_87_87_struct_000016_spg87_relaxed.cif,-0.0067254007,Ba4Sr5Ca4_gen_output1_spg_87_87_struct_000016_spg87,11.692307692307692,0.46153846153846156
CrystalFormer-alex20,formula_Ba4Zn3Au_gen_output0_spg_25_25_struct_000030_spg25_relaxed.cif,-0.0015559457,-0.014315025052982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Zn3Au_gen_output0_spg_25_25_struct_000030_spg25_relaxed.cif,-0.34386343,Ba4Zn3Au_gen_output0_spg_25_25_struct_000030_spg25,4.125,2.1469455046647083
CrystalFormer-alex20,formula_Ca2(ZnCd2)3_gen_output4_spg_189_189_struct_000030_spg189_relaxed.cif,-0.001603838,-7.342982765514504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2(ZnCd2)3_gen_output4_spg_189_189_struct_000030_spg189_relaxed.cif,-0.24701235,Ca2(ZnCd2)3_gen_output4_spg_189_189_struct_000030_spg189,6.0,4.30644337539164
CrystalFormer-alex20,formula_Ba2EuIrO6_gen_output18_spg_225_225_struct_000014_spg225_relaxed.cif,-0.00081365556,-1.6789911754173714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2EuIrO6_gen_output18_spg_225_225_struct_000014_spg225_relaxed.cif,-2.565272,Ba2EuIrO6_gen_output18_spg_225_225_struct_000014_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Ba4Pa(FeO4)3_gen_output0_spg_229_229_struct_000083_spg229_relaxed.cif,0.9985353,-3.439144121134889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4Pa(FeO4)3_gen_output0_spg_229_229_struct_000083_spg229_relaxed.cif,-2.7430277,Ba4Pa(FeO4)3_gen_output0_spg_229_229_struct_000083_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_BePd2Au_gen_output0_spg_181_181_struct_000026_spg181_relaxed.cif,-0.0006204918,-5.38720504245756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BePd2Au_gen_output0_spg_181_181_struct_000026_spg181_relaxed.cif,-0.23756851,BePd2Au_gen_output0_spg_181_181_struct_000026_spg181,5.0,4.123105625617661
CrystalFormer-alex20,formula_BaCaGe_gen_output0_spg_129_129_struct_000039_spg129_relaxed.cif,0.998894,-9.814507516910701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCaGe_gen_output0_spg_129_129_struct_000039_spg129_relaxed.cif,-0.54960614,BaCaGe_gen_output0_spg_129_129_struct_000039_spg129,4.333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Ba2PaFeCo4Rh2(S3O5)2_gen_output0_spg_47_47_struct_000099_spg47_relaxed.cif,-0.00065350905,-8.074797425394381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2PaFeCo4Rh2(S3O5)2_gen_output0_spg_47_47_struct_000099_spg47_relaxed.cif,-1.1662017,Ba2PaFeCo4Rh2(S3O5)2_gen_output0_spg_47_47_struct_000099_spg47,1.5384615384615385,0.7956984948298924
CrystalFormer-alex20,formula_Ca2Cd5Pd_gen_output0_spg_107_107_struct_000086_spg107_relaxed.cif,-0.00086729974,-1.0864828854825794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Cd5Pd_gen_output0_spg_107_107_struct_000086_spg107_relaxed.cif,-0.36926222,Ca2Cd5Pd_gen_output0_spg_107_107_struct_000086_spg107,11.0,1.224744871391589
CrystalFormer-alex20,formula_Ca(Tb2Co)6_gen_output1_spg_204_204_struct_000052_spg204_relaxed.cif,-0.0015258603,-0.2832574778606075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Tb2Co)6_gen_output1_spg_204_204_struct_000052_spg204_relaxed.cif,-0.15161748,Ca(Tb2Co)6_gen_output1_spg_204_204_struct_000052_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Ca(Sm2Sn)3_gen_output0_spg_11_11_struct_000020_spg11_relaxed.cif,0.00031704083,-4.442888559374213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Sm2Sn)3_gen_output0_spg_11_11_struct_000020_spg11_relaxed.cif,-0.5064032,Ca(Sm2Sn)3_gen_output0_spg_11_11_struct_000020_spg11,5.0,2.1447610589527217
CrystalFormer-alex20,formula_Ba5SrCa3_gen_output0_spg_193_193_struct_000187_spg193_relaxed.cif,-0.002224762,-5.32269571398376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba5SrCa3_gen_output0_spg_193_193_struct_000187_spg193_relaxed.cif,-0.044049904,Ba5SrCa3_gen_output0_spg_193_193_struct_000187_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_BiTe_gen_output0_spg_131_131_struct_000042_spg131_relaxed.cif,0.004669562,-0.8411002475499326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BiTe_gen_output0_spg_131_131_struct_000042_spg131_relaxed.cif,-0.37267965,BiTe_gen_output0_spg_131_131_struct_000042_spg131,5.0,0.0
CrystalFormer-alex20,formula_BaSb3Au_gen_output0_spg_57_57_struct_000013_spg57_relaxed.cif,-0.00078288466,-2.721685902831118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSb3Au_gen_output0_spg_57_57_struct_000013_spg57_relaxed.cif,-0.5324932,BaSb3Au_gen_output0_spg_57_57_struct_000013_spg57,5.8,2.7856776554368237
CrystalFormer-alex20,formula_Ca3(TlHg2)2_gen_output2_spg_189_189_struct_000089_spg189_relaxed.cif,-0.0011239536,-0.5795504382981183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3(TlHg2)2_gen_output2_spg_189_189_struct_000089_spg189_relaxed.cif,-0.41540712,Ca3(TlHg2)2_gen_output2_spg_189_189_struct_000089_spg189,7.333333333333333,2.357022603955158
CrystalFormer-alex20,formula_Ba2LaTeO_gen_output0_spg_108_108_struct_000030_spg108_relaxed.cif,-0.00024394691,-3.122258407014316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2LaTeO_gen_output0_spg_108_108_struct_000030_spg108_relaxed.cif,-1.8944511,Ba2LaTeO_gen_output0_spg_108_108_struct_000030_spg108,3.2,2.4
CrystalFormer-alex20,formula_Ba6RhAu2Cl_gen_output0_spg_146_146_struct_000062_spg146_relaxed.cif,0.008464806,-1.1199042876553065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba6RhAu2Cl_gen_output0_spg_146_146_struct_000062_spg146_relaxed.cif,-0.8492669,Ba6RhAu2Cl_gen_output0_spg_146_146_struct_000062_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_Ba2ScGe3Au4_gen_output0_spg_115_115_struct_000256_spg115_relaxed.cif,0.0005598888,-0.030752902120608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2ScGe3Au4_gen_output0_spg_115_115_struct_000256_spg115_relaxed.cif,-0.64069444,Ba2ScGe3Au4_gen_output0_spg_115_115_struct_000256_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_Ba3Sr_gen_output0_spg_58_58_struct_000049_spg58_relaxed.cif,-0.001766257,-0.1698427360884646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Sr_gen_output0_spg_58_58_struct_000049_spg58_relaxed.cif,-0.04307328,Ba3Sr_gen_output0_spg_58_58_struct_000049_spg58,7.0,1.0
CrystalFormer-alex20,formula_BaLiMg_gen_output0_spg_74_74_struct_000053_spg74_relaxed.cif,0.005050961,-1.4113592704582885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaLiMg_gen_output0_spg_74_74_struct_000053_spg74_relaxed.cif,-0.007911205,BaLiMg_gen_output0_spg_74_74_struct_000053_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Ba3CaGe6_gen_output0_spg_167_167_struct_000093_spg167_relaxed.cif,-0.0005796701,5.964375480220535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3CaGe6_gen_output0_spg_167_167_struct_000093_spg167_relaxed.cif,-0.55603635,Ba3CaGe6_gen_output0_spg_167_167_struct_000093_spg167,4.8,3.6000000000000005
CrystalFormer-alex20,formula_BaLiSnCl6_gen_output0_spg_149_149_struct_000015_spg149_relaxed.cif,1.0005393,-5.058289209432904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaLiSnCl6_gen_output0_spg_149_149_struct_000015_spg149_relaxed.cif,-2.0773187,BaLiSnCl6_gen_output0_spg_149_149_struct_000015_spg149,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Ca(ScPd)2_gen_output0_spg_127_127_struct_000161_spg127_relaxed.cif,-0.0005555935,-0.9976099994866896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(ScPd)2_gen_output0_spg_127_127_struct_000161_spg127_relaxed.cif,-0.72541547,Ca(ScPd)2_gen_output0_spg_127_127_struct_000161_spg127,6.8,0.9797958971132713
CrystalFormer-alex20,formula_BeCuBW3_gen_output6_spg_1_1_struct_000023_spg1_relaxed.cif,0.0020760745,-0.2450014289745846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeCuBW3_gen_output6_spg_1_1_struct_000023_spg1_relaxed.cif,-0.10814141,BeCuBW3_gen_output6_spg_1_1_struct_000023_spg1,2.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_BeS2_gen_output0_spg_205_205_struct_000010_spg205_relaxed.cif,0.9976244,-2.932537136062479e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeS2_gen_output0_spg_205_205_struct_000010_spg205_relaxed.cif,-0.789559,BeS2_gen_output0_spg_205_205_struct_000010_spg205,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_BaLi6Ca_gen_output0_spg_200_200_struct_000043_spg200_relaxed.cif,0.99875593,-1.8527423834742704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaLi6Ca_gen_output0_spg_200_200_struct_000043_spg200_relaxed.cif,0.056363598,BaLi6Ca_gen_output0_spg_200_200_struct_000043_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_BeInSe2_gen_output1_spg_122_122_struct_000020_spg122_relaxed.cif,0.9984089,-2.4913662721946954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeInSe2_gen_output1_spg_122_122_struct_000020_spg122_relaxed.cif,-0.6798525,BeInSe2_gen_output1_spg_122_122_struct_000020_spg122,3.0,1.0
CrystalFormer-alex20,formula_BO2_gen_output0_spg_142_142_struct_000004_spg142_relaxed.cif,0.9983436,-1.1170804271111143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BO2_gen_output0_spg_142_142_struct_000004_spg142_relaxed.cif,-2.139313,BO2_gen_output0_spg_142_142_struct_000004_spg142,2.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_Bi2PbSe4_gen_output6_spg_63_63_struct_000019_spg63_relaxed.cif,0.9976076,-2.354674048008909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Bi2PbSe4_gen_output6_spg_63_63_struct_000019_spg63_relaxed.cif,-0.4160247,Bi2PbSe4_gen_output6_spg_63_63_struct_000019_spg63,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ca(Cd2Au)2_gen_output1_spg_65_65_struct_000039_spg65_relaxed.cif,-0.0018253364,-6.030490018410632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Cd2Au)2_gen_output1_spg_65_65_struct_000039_spg65_relaxed.cif,-0.3567229,Ca(Cd2Au)2_gen_output1_spg_65_65_struct_000039_spg65,6.0,0.9258200997725514
CrystalFormer-alex20,formula_BRh2_gen_output0_spg_181_181_struct_000006_spg181_relaxed.cif,-0.0012110136,-8.77921982442148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BRh2_gen_output0_spg_181_181_struct_000006_spg181_relaxed.cif,1.0324249,BRh2_gen_output0_spg_181_181_struct_000006_spg181,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_Be3Co2Os_gen_output2_spg_65_65_struct_000073_spg65_relaxed.cif,-0.001788877,-0.8266115383613184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be3Co2Os_gen_output2_spg_65_65_struct_000073_spg65_relaxed.cif,-0.24853742,Be3Co2Os_gen_output2_spg_65_65_struct_000073_spg65,8.0,0.0
CrystalFormer-alex20,formula_Ca3(RhPb)4_gen_output0_spg_217_217_struct_000010_spg217_relaxed.cif,-0.0019495003,9.977817796765069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3(RhPb)4_gen_output0_spg_217_217_struct_000010_spg217_relaxed.cif,-0.3736686,Ca3(RhPb)4_gen_output0_spg_217_217_struct_000010_spg217,6.181818181818182,1.6958871005616027
CrystalFormer-alex20,formula_BiPdPtPb_gen_output2_spg_129_129_struct_000088_spg129_relaxed.cif,-0.000544779,-0.930810773112245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BiPdPtPb_gen_output2_spg_129_129_struct_000088_spg129_relaxed.cif,-0.19386593,BiPdPtPb_gen_output2_spg_129_129_struct_000088_spg129,4.5,0.5
CrystalFormer-alex20,formula_Ba3Sr2CaAu3_gen_output0_spg_46_46_struct_000002_spg46_relaxed.cif,-5.6006014e-05,-8.131813080424629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Sr2CaAu3_gen_output0_spg_46_46_struct_000002_spg46_relaxed.cif,-0.5542437,Ba3Sr2CaAu3_gen_output0_spg_46_46_struct_000002_spg46,4.444444444444445,1.4989708403591155
CrystalFormer-alex20,formula_Ca2Pr5Dy_gen_output4_spg_139_139_struct_000007_spg139_relaxed.cif,-0.0010394491,-8.890106618143984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Pr5Dy_gen_output4_spg_139_139_struct_000007_spg139_relaxed.cif,0.019522578,Ca2Pr5Dy_gen_output4_spg_139_139_struct_000007_spg139,12.0,0.0
CrystalFormer-alex20,formula_Ca(AcSc)4_gen_output2_spg_139_139_struct_000019_spg139_relaxed.cif,-0.0007354431,4.5365186207149374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(AcSc)4_gen_output2_spg_139_139_struct_000019_spg139_relaxed.cif,0.02596642,Ca(AcSc)4_gen_output2_spg_139_139_struct_000019_spg139,8.88888888888889,3.478327964999673
CrystalFormer-alex20,formula_Ca(OsO3)2_gen_output0_spg_162_162_struct_000034_spg162_relaxed.cif,-0.0023722947,-8.93678657498705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(OsO3)2_gen_output0_spg_162_162_struct_000034_spg162_relaxed.cif,-1.944406,Ca(OsO3)2_gen_output0_spg_162_162_struct_000034_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Bi2Pd_gen_output0_spg_205_205_struct_000003_spg205_relaxed.cif,0.0006770119,3.0077278655639104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Bi2Pd_gen_output0_spg_205_205_struct_000003_spg205_relaxed.cif,-0.26311952,Bi2Pd_gen_output0_spg_205_205_struct_000003_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_BPdPt_gen_output0_spg_70_70_struct_000058_spg70_relaxed.cif,-0.0013541579,-2.3931717479137298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BPdPt_gen_output0_spg_70_70_struct_000058_spg70_relaxed.cif,-0.20710027,BPdPt_gen_output0_spg_70_70_struct_000058_spg70,4.0,1.632993161855452
CrystalFormer-alex20,formula_Ba2IN2_gen_output7_spg_15_15_struct_000026_spg15_relaxed.cif,1.0001884,-1.4148236132709078e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2IN2_gen_output7_spg_15_15_struct_000026_spg15_relaxed.cif,-1.1889263,Ba2IN2_gen_output7_spg_15_15_struct_000026_spg15,2.8,2.6381811916545845
CrystalFormer-alex20,formula_Be(TlS2)2_gen_output1_spg_82_82_struct_000082_spg82_relaxed.cif,1.0032792,-0.1630446365090092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be(TlS2)2_gen_output1_spg_82_82_struct_000082_spg82_relaxed.cif,-0.7228234,Be(TlS2)2_gen_output1_spg_82_82_struct_000082_spg82,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_BeF2_gen_output0_spg_205_205_struct_000035_spg205_relaxed.cif,0.9992647,-7.741660236851064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeF2_gen_output0_spg_205_205_struct_000035_spg205_relaxed.cif,-2.8561814,BeF2_gen_output0_spg_205_205_struct_000035_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ca12ZnNi6_gen_output0_spg_204_204_struct_000054_spg204_relaxed.cif,-0.0015668906,-0.5471922809718007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca12ZnNi6_gen_output0_spg_204_204_struct_000054_spg204_relaxed.cif,-0.07345496,Ca12ZnNi6_gen_output0_spg_204_204_struct_000054_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Ba2TmSnSe5_gen_output1_spg_36_36_struct_000012_spg36_relaxed.cif,1.0000496,-3.598781814318213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2TmSnSe5_gen_output1_spg_36_36_struct_000012_spg36_relaxed.cif,-1.7651384,Ba2TmSnSe5_gen_output1_spg_36_36_struct_000012_spg36,3.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Ba2ThMnTe5_gen_output0_spg_36_36_struct_000007_spg36_relaxed.cif,0.9996997,-0.0733027498680264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2ThMnTe5_gen_output0_spg_36_36_struct_000007_spg36_relaxed.cif,-1.4974306,Ba2ThMnTe5_gen_output0_spg_36_36_struct_000007_spg36,3.4444444444444446,2.4545246704860584
CrystalFormer-alex20,formula_Bi2S3_gen_output3_spg_62_62_struct_000088_spg62_relaxed.cif,1.0000024,-1.7896430920683064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Bi2S3_gen_output3_spg_62_62_struct_000088_spg62_relaxed.cif,-0.5309824,Bi2S3_gen_output3_spg_62_62_struct_000088_spg62,2.8,1.4696938456699071
CrystalFormer-alex20,formula_BeCu2_gen_output3_spg_227_227_struct_000078_spg227_relaxed.cif,-0.0004345216,-4.74065850391634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeCu2_gen_output3_spg_227_227_struct_000078_spg227_relaxed.cif,0.011566654,BeCu2_gen_output3_spg_227_227_struct_000078_spg227,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Be2CrNi_gen_output0_spg_47_47_struct_000077_spg47_relaxed.cif,-0.0010892488,-2.667725632672866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be2CrNi_gen_output0_spg_47_47_struct_000077_spg47_relaxed.cif,-0.2553492,Be2CrNi_gen_output0_spg_47_47_struct_000077_spg47,12.0,0.0
CrystalFormer-alex20,formula_BaYbErTaO6_gen_output0_spg_7_7_struct_000000_spg7_relaxed.cif,1.0011255,-1.1438961996440244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaYbErTaO6_gen_output0_spg_7_7_struct_000000_spg7_relaxed.cif,-3.659172,BaYbErTaO6_gen_output0_spg_7_7_struct_000000_spg7,2.9,2.211334438749598
CrystalFormer-alex20,formula_Ba2InSb2_gen_output0_spg_36_36_struct_000067_spg36_relaxed.cif,0.001477696,-0.010767842551077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2InSb2_gen_output0_spg_36_36_struct_000067_spg36_relaxed.cif,-0.89942646,Ba2InSb2_gen_output0_spg_36_36_struct_000067_spg36,3.8,1.9390719429665315
CrystalFormer-alex20,formula_Ca2Mn2Fe3As3P_gen_output0_spg_46_46_struct_000082_spg46_relaxed.cif,-0.0006627217,-0.0091755346840215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Mn2Fe3As3P_gen_output0_spg_46_46_struct_000082_spg46_relaxed.cif,-0.54469615,Ca2Mn2Fe3As3P_gen_output0_spg_46_46_struct_000082_spg46,5.2727272727272725,2.5616368733827946
CrystalFormer-alex20,formula_Ba2SmRhO6_gen_output46_spg_225_225_struct_000001_spg225_relaxed.cif,-0.00041812658,-1.2779013536918191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2SmRhO6_gen_output46_spg_225_225_struct_000001_spg225_relaxed.cif,-2.669962,Ba2SmRhO6_gen_output46_spg_225_225_struct_000001_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Ba12Pd6I_gen_output1_spg_204_204_struct_000046_spg204_relaxed.cif,0.00049455464,-2.18156035604646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba12Pd6I_gen_output1_spg_204_204_struct_000046_spg204_relaxed.cif,-0.5610651,Ba12Pd6I_gen_output1_spg_204_204_struct_000046_spg204,3.473684210526316,2.0096719044249247
CrystalFormer-alex20,formula_Ba3(CoGe)4_gen_output0_spg_217_217_struct_000005_spg217_relaxed.cif,-0.0006901771,1.861647451362619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3(CoGe)4_gen_output0_spg_217_217_struct_000005_spg217_relaxed.cif,-0.34516817,Ba3(CoGe)4_gen_output0_spg_217_217_struct_000005_spg217,6.181818181818182,1.6958871005616027
CrystalFormer-alex20,formula_BaNa2InSb2_gen_output0_spg_26_26_struct_000067_spg26_relaxed.cif,-0.0017382428,-8.479360356688753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaNa2InSb2_gen_output0_spg_26_26_struct_000067_spg26_relaxed.cif,-0.5092958,BaNa2InSb2_gen_output0_spg_26_26_struct_000067_spg26,4.333333333333333,2.5603819159562025
CrystalFormer-alex20,formula_Ba3Au_gen_output0_spg_52_52_struct_000003_spg52_relaxed.cif,0.00010401383,-3.845219535513916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Au_gen_output0_spg_52_52_struct_000003_spg52_relaxed.cif,-0.4036742,Ba3Au_gen_output0_spg_52_52_struct_000003_spg52,3.0,1.7320508075688772
CrystalFormer-alex20,formula_BeH2Os_gen_output1_spg_122_122_struct_000086_spg122_relaxed.cif,-0.0009896904,-9.876699986649564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeH2Os_gen_output1_spg_122_122_struct_000086_spg122_relaxed.cif,0.043767914,BeH2Os_gen_output1_spg_122_122_struct_000086_spg122,4.0,0.0
CrystalFormer-alex20,formula_Ca3(NdGe2)2_gen_output0_spg_64_64_struct_000069_spg64_relaxed.cif,-0.00052753836,-3.066571109333644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3(NdGe2)2_gen_output0_spg_64_64_struct_000069_spg64_relaxed.cif,-0.71085024,Ca3(NdGe2)2_gen_output0_spg_64_64_struct_000069_spg64,4.222222222222222,1.227262335243029
CrystalFormer-alex20,formula_BeCoOs_gen_output1_spg_194_194_struct_000088_spg194_relaxed.cif,-0.0017511696,-3.207476106681788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeCoOs_gen_output1_spg_194_194_struct_000088_spg194_relaxed.cif,-0.0763846,BeCoOs_gen_output1_spg_194_194_struct_000088_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_BaPb_gen_output1_spg_141_141_struct_000043_spg141_relaxed.cif,-0.001059074,-1.0817879030268545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaPb_gen_output1_spg_141_141_struct_000043_spg141_relaxed.cif,-0.5145321,BaPb_gen_output1_spg_141_141_struct_000043_spg141,7.0,2.0
CrystalFormer-alex20,formula_Ca3(ClF)2_gen_output0_spg_14_14_struct_000091_spg14_relaxed.cif,0.9995749,-2.3584573614775458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3(ClF)2_gen_output0_spg_14_14_struct_000091_spg14_relaxed.cif,-3.1416144,Ca3(ClF)2_gen_output0_spg_14_14_struct_000091_spg14,2.2857142857142856,1.1605769149479943
CrystalFormer-alex20,formula_BaLi2YGe2_gen_output2_spg_164_164_struct_000058_spg164_relaxed.cif,-0.0011085048,-1.932925251286145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaLi2YGe2_gen_output2_spg_164_164_struct_000058_spg164_relaxed.cif,-0.5926924,BaLi2YGe2_gen_output2_spg_164_164_struct_000058_spg164,6.333333333333333,4.749268949591669
CrystalFormer-alex20,formula_Ba2LiTlHg6_gen_output0_spg_12_12_struct_000068_spg12_relaxed.cif,-0.0017061494,-0.4105393385203931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2LiTlHg6_gen_output0_spg_12_12_struct_000068_spg12_relaxed.cif,-0.39579982,Ba2LiTlHg6_gen_output0_spg_12_12_struct_000068_spg12,4.0,1.6733200530681511
CrystalFormer-alex20,formula_Ba3(InBi)4_gen_output0_spg_217_217_struct_000014_spg217_relaxed.cif,-3.726408e-05,-0.4570598057688421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3(InBi)4_gen_output0_spg_217_217_struct_000014_spg217_relaxed.cif,-0.49400222,Ba3(InBi)4_gen_output0_spg_217_217_struct_000014_spg217,4.0,2.76339711883103
CrystalFormer-alex20,formula_Ca3Cu3Ge4_gen_output0_spg_220_220_struct_000050_spg220_relaxed.cif,0.00044410303,-0.9740327599909115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3Cu3Ge4_gen_output0_spg_220_220_struct_000050_spg220_relaxed.cif,-0.46041277,Ca3Cu3Ge4_gen_output0_spg_220_220_struct_000050_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Ca2(Sn2Pd)3_gen_output0_spg_189_189_struct_000168_spg189_relaxed.cif,-4.068017e-05,-8.03859966787718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2(Sn2Pd)3_gen_output0_spg_189_189_struct_000168_spg189_relaxed.cif,-0.57483673,Ca2(Sn2Pd)3_gen_output0_spg_189_189_struct_000168_spg189,5.454545454545454,4.63903666260839
CrystalFormer-alex20,formula_BaDy3(BO3)4_gen_output0_spg_155_155_struct_000101_spg155_relaxed.cif,1.0024439,-2.6275730718231577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaDy3(BO3)4_gen_output0_spg_155_155_struct_000101_spg155_relaxed.cif,-3.4302945,BaDy3(BO3)4_gen_output0_spg_155_155_struct_000101_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Ca(AcSc3)2_gen_output1_spg_191_191_struct_000054_spg191_relaxed.cif,-0.0013369732,-1.442171382926986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(AcSc3)2_gen_output1_spg_191_191_struct_000054_spg191_relaxed.cif,0.13114917,Ca(AcSc3)2_gen_output1_spg_191_191_struct_000054_spg191,8.0,4.242640687119285
CrystalFormer-alex20,formula_BiPtSe_gen_output0_spg_198_198_struct_000136_spg198_relaxed.cif,-0.0018687733,1.3704811645894944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BiPtSe_gen_output0_spg_198_198_struct_000136_spg198_relaxed.cif,-0.53436625,BiPtSe_gen_output0_spg_198_198_struct_000136_spg198,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Bi4SbTePb8_gen_output0_spg_82_82_struct_000023_spg82_relaxed.cif,-0.00029692054,-0.2806024534180795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Bi4SbTePb8_gen_output0_spg_82_82_struct_000023_spg82_relaxed.cif,-0.045505956,Bi4SbTePb8_gen_output0_spg_82_82_struct_000023_spg82,6.857142857142857,1.5518257844571737
CrystalFormer-alex20,formula_Ca(Ga3Pd2)2_gen_output1_spg_187_187_struct_000022_spg187_relaxed.cif,4.7259033e-05,-1.378397317164576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Ga3Pd2)2_gen_output1_spg_187_187_struct_000022_spg187_relaxed.cif,-0.5457146,Ca(Ga3Pd2)2_gen_output1_spg_187_187_struct_000022_spg187,1.8181818181818181,2.0368505911280073
CrystalFormer-alex20,formula_Ba4SrCa2_gen_output0_spg_43_43_struct_000003_spg43_relaxed.cif,-0.0019234903,-1.3662768589645445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4SrCa2_gen_output0_spg_43_43_struct_000003_spg43_relaxed.cif,-0.042465195,Ba4SrCa2_gen_output0_spg_43_43_struct_000003_spg43,10.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_Ba6TlAu2_gen_output2_spg_71_71_struct_000003_spg71_relaxed.cif,-0.0003563501,-0.5575775050443249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba6TlAu2_gen_output2_spg_71_71_struct_000003_spg71_relaxed.cif,-0.44663972,Ba6TlAu2_gen_output2_spg_71_71_struct_000003_spg71,4.222222222222222,2.5507200629442215
CrystalFormer-alex20,formula_Ca(CdAg)6_gen_output3_spg_71_71_struct_000032_spg71_relaxed.cif,-0.00073222443,-1.1581565704695201e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(CdAg)6_gen_output3_spg_71_71_struct_000032_spg71_relaxed.cif,-0.15152429,Ca(CdAg)6_gen_output3_spg_71_71_struct_000032_spg71,8.923076923076923,1.7742403991801223
CrystalFormer-alex20,formula_Ba3I2_gen_output0_spg_167_167_struct_000026_spg167_relaxed.cif,0.9978529,-0.1162122917627942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3I2_gen_output0_spg_167_167_struct_000026_spg167_relaxed.cif,-1.1441559,Ba3I2_gen_output0_spg_167_167_struct_000026_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Ba2SrSe4_gen_output0_spg_122_122_struct_000109_spg122_relaxed.cif,1.0000746,-3.725874775276108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2SrSe4_gen_output0_spg_122_122_struct_000109_spg122_relaxed.cif,-1.881366,Ba2SrSe4_gen_output0_spg_122_122_struct_000109_spg122,5.142857142857143,2.4743582965269675
CrystalFormer-alex20,formula_Ba2In5Au3_gen_output0_spg_72_72_struct_000008_spg72_relaxed.cif,-3.080815e-05,-0.2366903460259009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2In5Au3_gen_output0_spg_72_72_struct_000008_spg72_relaxed.cif,-0.5178163,Ba2In5Au3_gen_output0_spg_72_72_struct_000008_spg72,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ba2Na5Mg_gen_output0_spg_107_107_struct_000242_spg107_relaxed.cif,0.9139192,-0.2830166752690764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Na5Mg_gen_output0_spg_107_107_struct_000242_spg107_relaxed.cif,-0.00053435564,Ba2Na5Mg_gen_output0_spg_107_107_struct_000242_spg107,12.0,0.0
CrystalFormer-alex20,formula_Ba2YPd_gen_output1_spg_160_160_struct_000083_spg160_relaxed.cif,-0.0013458133,-0.2851726101544302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2YPd_gen_output1_spg_160_160_struct_000083_spg160_relaxed.cif,-0.39863014,Ba2YPd_gen_output1_spg_160_160_struct_000083_spg160,4.5,2.598076211353316
CrystalFormer-alex20,formula_BPd2_gen_output0_spg_181_181_struct_000021_spg181_relaxed.cif,1.4796853e-05,-8.398303454634227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BPd2_gen_output0_spg_181_181_struct_000021_spg181_relaxed.cif,1.0083029,BPd2_gen_output0_spg_181_181_struct_000021_spg181,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_Ca(Sm3Sn)2_gen_output0_spg_136_136_struct_000165_spg136_relaxed.cif,-0.00014267862,-5.8581365091381634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Sm3Sn)2_gen_output0_spg_136_136_struct_000165_spg136_relaxed.cif,-0.38036126,Ca(Sm3Sn)2_gen_output0_spg_136_136_struct_000165_spg136,12.0,0.0
CrystalFormer-alex20,formula_Ca2LaO4_gen_output0_spg_55_55_struct_000034_spg55_relaxed.cif,0.9969908,-1.4639216101659804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2LaO4_gen_output0_spg_55_55_struct_000034_spg55_relaxed.cif,-3.238528,Ca2LaO4_gen_output0_spg_55_55_struct_000034_spg55,5.142857142857143,0.8329931278350429
CrystalFormer-alex20,formula_BeCoH_gen_output1_spg_4_4_struct_000020_spg4_relaxed.cif,-0.0010784604,-0.2978066912297964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeCoH_gen_output1_spg_4_4_struct_000020_spg4_relaxed.cif,-0.22628014,BeCoH_gen_output1_spg_4_4_struct_000020_spg4,2.6666666666666665,1.247219128924647
CrystalFormer-alex20,formula_Ba3Li2Mg_gen_output0_spg_167_167_struct_000066_spg167_relaxed.cif,-0.0017151237,2.3623136537841298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Li2Mg_gen_output0_spg_167_167_struct_000066_spg167_relaxed.cif,-0.03518276,Ba3Li2Mg_gen_output0_spg_167_167_struct_000066_spg167,4.0,2.0
CrystalFormer-alex20,formula_Ba2Sr_gen_output0_spg_14_14_struct_000191_spg14_relaxed.cif,-0.0017853305,-8.987105489475316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Sr_gen_output0_spg_14_14_struct_000191_spg14_relaxed.cif,-0.04839526,Ba2Sr_gen_output0_spg_14_14_struct_000191_spg14,7.666666666666667,0.4714045207910316
CrystalFormer-alex20,formula_Ca(FeP)2_gen_output0_spg_70_70_struct_000064_spg70_relaxed.cif,-0.0007617399,-4.964108975182104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(FeP)2_gen_output0_spg_70_70_struct_000064_spg70_relaxed.cif,-0.77643204,Ca(FeP)2_gen_output0_spg_70_70_struct_000064_spg70,5.2,2.4000000000000004
CrystalFormer-alex20,formula_Ca(OsN2)2_gen_output1_spg_227_227_struct_000099_spg227_relaxed.cif,0.0006970987,-19.32557261188456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(OsN2)2_gen_output1_spg_227_227_struct_000099_spg227_relaxed.cif,0.7238388,Ca(OsN2)2_gen_output1_spg_227_227_struct_000099_spg227,6.857142857142857,8.675557971822272
CrystalFormer-alex20,formula_Ba2Cd5Hg3_gen_output0_spg_72_72_struct_000003_spg72_relaxed.cif,-0.001000002,-6.206296316500521e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Cd5Hg3_gen_output0_spg_72_72_struct_000003_spg72_relaxed.cif,-0.3258352,Ba2Cd5Hg3_gen_output0_spg_72_72_struct_000003_spg72,6.6,3.2310988842807027
CrystalFormer-alex20,formula_Ca2Ag3Hg_gen_output0_spg_69_69_struct_000015_spg69_relaxed.cif,-0.000769563,-1.005599356710868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Ag3Hg_gen_output0_spg_69_69_struct_000015_spg69_relaxed.cif,-0.35227013,Ca2Ag3Hg_gen_output0_spg_69_69_struct_000015_spg69,6.5,4.958158260214505
CrystalFormer-alex20,formula_B_gen_output0_spg_180_180_struct_000014_spg180_relaxed.cif,0.00019218773,-12.897419577709243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_B_gen_output0_spg_180_180_struct_000014_spg180_relaxed.cif,0.88177145,B_gen_output0_spg_180_180_struct_000014_spg180,3.0,0.0
CrystalFormer-alex20,formula_Ba2SrLiCl6_gen_output0_spg_146_146_struct_000046_spg146_relaxed.cif,1.0005244,-0.0346126632798877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2SrLiCl6_gen_output0_spg_146_146_struct_000046_spg146_relaxed.cif,-2.6476293,Ba2SrLiCl6_gen_output0_spg_146_146_struct_000046_spg146,3.3,1.951922129594313
CrystalFormer-alex20,formula_Ca(AcSe2)2_gen_output1_spg_122_122_struct_000053_spg122_relaxed.cif,0.9991995,-2.8947787882135724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(AcSe2)2_gen_output1_spg_122_122_struct_000053_spg122_relaxed.cif,-2.2787895,Ca(AcSe2)2_gen_output1_spg_122_122_struct_000053_spg122,5.142857142857143,1.8070158058105026
CrystalFormer-alex20,formula_Ba2LiTl_gen_output0_spg_5_5_struct_000036_spg5_relaxed.cif,-0.00089805573,-0.6249164287472833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2LiTl_gen_output0_spg_5_5_struct_000036_spg5_relaxed.cif,-0.22902802,Ba2LiTl_gen_output0_spg_5_5_struct_000036_spg5,3.5,1.5
CrystalFormer-alex20,formula_Ca(ZnCu2)2_gen_output1_spg_136_136_struct_000040_spg136_relaxed.cif,8.255243e-06,-7.310146772009655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(ZnCu2)2_gen_output1_spg_136_136_struct_000040_spg136_relaxed.cif,-0.18124665,Ca(ZnCu2)2_gen_output1_spg_136_136_struct_000040_spg136,8.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_Ca3(SmSn2)2_gen_output3_spg_164_164_struct_000088_spg164_relaxed.cif,3.9115548e-05,-2.7864204921500253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3(SmSn2)2_gen_output3_spg_164_164_struct_000088_spg164_relaxed.cif,-0.5944985,Ca3(SmSn2)2_gen_output3_spg_164_164_struct_000088_spg164,5.333333333333333,1.247219128924647
CrystalFormer-alex20,formula_Be2Nb2AlNi5_gen_output2_spg_127_127_struct_000023_spg127_relaxed.cif,-0.00051706284,-1.91947636795858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be2Nb2AlNi5_gen_output2_spg_127_127_struct_000023_spg127_relaxed.cif,-0.43612394,Be2Nb2AlNi5_gen_output2_spg_127_127_struct_000023_spg127,4.2,2.039607805437114
CrystalFormer-alex20,formula_Ca3Ge4Pt3_gen_output0_spg_220_220_struct_000082_spg220_relaxed.cif,-9.49353e-05,-1.3592566288424828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3Ge4Pt3_gen_output0_spg_220_220_struct_000082_spg220_relaxed.cif,-0.83528566,Ca3Ge4Pt3_gen_output0_spg_220_220_struct_000082_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_Ca2Pb2O4F_gen_output0_spg_46_46_struct_000005_spg46_relaxed.cif,0.99803126,-1.3563073016607945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2Pb2O4F_gen_output0_spg_46_46_struct_000005_spg46_relaxed.cif,-2.4149728,Ca2Pb2O4F_gen_output0_spg_46_46_struct_000005_spg46,3.111111111111111,0.8748897637790903
CrystalFormer-alex20,formula_Ca3AcSe4_gen_output9_spg_194_194_struct_000014_spg194_relaxed.cif,0.99926233,-1.3820097668879298e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3AcSe4_gen_output9_spg_194_194_struct_000014_spg194_relaxed.cif,-2.2089512,Ca3AcSe4_gen_output9_spg_194_194_struct_000014_spg194,6.0,0.0
CrystalFormer-alex20,formula_Ba3Hg3Bi4_gen_output0_spg_220_220_struct_000019_spg220_relaxed.cif,-0.00022599101,3.999142943511093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Hg3Bi4_gen_output0_spg_220_220_struct_000019_spg220_relaxed.cif,-0.65158814,Ba3Hg3Bi4_gen_output0_spg_220_220_struct_000019_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_BaNaH3Pt_gen_output2_spg_186_186_struct_000045_spg186_relaxed.cif,0.9997188,-1.5906771072623014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaNaH3Pt_gen_output2_spg_186_186_struct_000045_spg186_relaxed.cif,-0.5477629,BaNaH3Pt_gen_output2_spg_186_186_struct_000045_spg186,3.3333333333333335,2.748737083745107
CrystalFormer-alex20,formula_Ca3EuF_gen_output10_spg_221_221_struct_000072_spg221_relaxed.cif,-0.0019043982,-4.023363359259763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3EuF_gen_output10_spg_221_221_struct_000072_spg221_relaxed.cif,-1.4094949,Ca3EuF_gen_output10_spg_221_221_struct_000072_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Ca2TbTh_gen_output0_spg_160_160_struct_000052_spg160_relaxed.cif,-0.0014297664,-7.92488321947408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2TbTh_gen_output0_spg_160_160_struct_000052_spg160_relaxed.cif,0.104186624,Ca2TbTh_gen_output0_spg_160_160_struct_000052_spg160,12.0,0.0
CrystalFormer-alex20,formula_Ba5Na4Ag2I_gen_output2_spg_44_44_struct_000078_spg44_relaxed.cif,0.9813795,-3.045407275742254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba5Na4Ag2I_gen_output2_spg_44_44_struct_000078_spg44_relaxed.cif,-0.35330975,Ba5Na4Ag2I_gen_output2_spg_44_44_struct_000078_spg44,3.6666666666666665,1.8856180831641267
CrystalFormer-alex20,formula_Ba2Na3LiAu2_gen_output0_spg_21_21_struct_000011_spg21_relaxed.cif,-0.001774326,-1.2882631120044643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba2Na3LiAu2_gen_output0_spg_21_21_struct_000011_spg21_relaxed.cif,-0.31515348,Ba2Na3LiAu2_gen_output0_spg_21_21_struct_000011_spg21,8.0,0.0
CrystalFormer-alex20,formula_Ca3CdHg_gen_output0_spg_57_57_struct_000039_spg57_relaxed.cif,0.9917735,-1.074341772361059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3CdHg_gen_output0_spg_57_57_struct_000039_spg57_relaxed.cif,-0.332758,Ca3CdHg_gen_output0_spg_57_57_struct_000039_spg57,3.6,1.4966629547095764
CrystalFormer-alex20,formula_BeOs_gen_output1_spg_141_141_struct_000066_spg141_relaxed.cif,-0.00079420954,-2.4162999233393245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeOs_gen_output1_spg_141_141_struct_000066_spg141_relaxed.cif,-0.19117793,BeOs_gen_output1_spg_141_141_struct_000066_spg141,4.0,0.0
CrystalFormer-alex20,formula_BeO3_gen_output0_spg_33_33_struct_000018_spg33_relaxed.cif,-0.0017570369,-0.1200636099365648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeO3_gen_output0_spg_33_33_struct_000018_spg33_relaxed.cif,-1.0975351,BeO3_gen_output0_spg_33_33_struct_000018_spg33,2.0,1.224744871391589
CrystalFormer-alex20,formula_Ba7Sr5_gen_output0_spg_12_12_struct_000035_spg12_relaxed.cif,-0.0019248873,-5.96545705250857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba7Sr5_gen_output0_spg_12_12_struct_000035_spg12_relaxed.cif,-0.058725864,Ba7Sr5_gen_output0_spg_12_12_struct_000035_spg12,12.0,0.0
CrystalFormer-alex20,formula_BaCdIn2Pd_gen_output1_spg_44_44_struct_000038_spg44_relaxed.cif,-0.0011554845,-5.7922157952893465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaCdIn2Pd_gen_output1_spg_44_44_struct_000038_spg44_relaxed.cif,-0.48063424,BaCdIn2Pd_gen_output1_spg_44_44_struct_000038_spg44,5.6,5.388877434122992
CrystalFormer-alex20,formula_BaSi2Hg2O7_gen_output1_spg_155_155_struct_000012_spg155_relaxed.cif,1.0000933,-0.6295729298578511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSi2Hg2O7_gen_output1_spg_155_155_struct_000012_spg155_relaxed.cif,-2.3028183,BaSi2Hg2O7_gen_output1_spg_155_155_struct_000012_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_Ca2PmScSe4_gen_output2_spg_10_10_struct_000001_spg10_relaxed.cif,0.018380387,-9.378716687685653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2PmScSe4_gen_output2_spg_10_10_struct_000001_spg10_relaxed.cif,-2.0607934,Ca2PmScSe4_gen_output2_spg_10_10_struct_000001_spg10,6.0,0.0
CrystalFormer-alex20,formula_Ca3Cu3Bi4_gen_output0_spg_220_220_struct_000038_spg220_relaxed.cif,1.0032722,-1.4838565234111933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3Cu3Bi4_gen_output0_spg_220_220_struct_000038_spg220_relaxed.cif,-0.47448424,Ca3Cu3Bi4_gen_output0_spg_220_220_struct_000038_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_Ca3Ac4_gen_output14_spg_139_139_struct_000079_spg139_relaxed.cif,-0.0010174401,8.439932964555794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3Ac4_gen_output14_spg_139_139_struct_000079_spg139_relaxed.cif,-0.008033469,Ca3Ac4_gen_output14_spg_139_139_struct_000079_spg139,12.0,0.0
CrystalFormer-alex20,formula_BaSrO_gen_output0_spg_15_15_struct_000049_spg15_relaxed.cif,-0.003085766,-1.1794888835021613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaSrO_gen_output0_spg_15_15_struct_000049_spg15_relaxed.cif,-2.092439,BaSrO_gen_output0_spg_15_15_struct_000049_spg15,3.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_BaLi2As2O7_gen_output0_spg_155_155_struct_000155_spg155_relaxed.cif,0.9998262,-3.301041056192619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BaLi2As2O7_gen_output0_spg_155_155_struct_000155_spg155_relaxed.cif,-2.3338795,BaLi2As2O7_gen_output0_spg_155_155_struct_000155_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_Ca(Cu2Pb)2_gen_output2_spg_140_140_struct_000090_spg140_relaxed.cif,-0.001684837,-0.3717181131041939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(Cu2Pb)2_gen_output2_spg_140_140_struct_000090_spg140_relaxed.cif,-0.09303246,Ca(Cu2Pb)2_gen_output2_spg_140_140_struct_000090_spg140,7.428571428571429,0.49487165930539345
CrystalFormer-alex20,formula_Be2AgHgF8_gen_output6_spg_164_164_struct_000066_spg164_relaxed.cif,1.0004297,-3.017659958306516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be2AgHgF8_gen_output6_spg_164_164_struct_000066_spg164_relaxed.cif,-2.567027,Be2AgHgF8_gen_output6_spg_164_164_struct_000066_spg164,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_BeSi4Os_gen_output0_spg_140_140_struct_000088_spg140_relaxed.cif,0.000816185,-2.53505880304094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_BeSi4Os_gen_output0_spg_140_140_struct_000088_spg140_relaxed.cif,-0.212743,BeSi4Os_gen_output0_spg_140_140_struct_000088_spg140,6.0,2.309401076758503
CrystalFormer-alex20,formula_Ca2SiPN2_gen_output0_spg_9_9_struct_000030_spg9_relaxed.cif,-0.0013321862,-0.0113286048274722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2SiPN2_gen_output0_spg_9_9_struct_000030_spg9_relaxed.cif,-0.8897587,Ca2SiPN2_gen_output0_spg_9_9_struct_000030_spg9,2.1666666666666665,0.3726779962499649
CrystalFormer-alex20,formula_Ca(SiOs)2_gen_output0_spg_119_119_struct_000028_spg119_relaxed.cif,-0.0014676675,-1.5887835826382485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca(SiOs)2_gen_output0_spg_119_119_struct_000028_spg119_relaxed.cif,-0.5285146,Ca(SiOs)2_gen_output0_spg_119_119_struct_000028_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ca2SmP_gen_output1_spg_160_160_struct_000076_spg160_relaxed.cif,-0.0019394532,-7.508280917140134e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca2SmP_gen_output1_spg_160_160_struct_000076_spg160_relaxed.cif,-0.777531,Ca2SmP_gen_output1_spg_160_160_struct_000076_spg160,6.0,3.6742346141747673
CrystalFormer-alex20,formula_Ba3Sr4Ca_gen_output0_spg_31_31_struct_000039_spg31_relaxed.cif,-0.0020233765,-9.024922023816125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba3Sr4Ca_gen_output0_spg_31_31_struct_000039_spg31_relaxed.cif,-0.033134356,Ba3Sr4Ca_gen_output0_spg_31_31_struct_000039_spg31,12.0,0.0
CrystalFormer-alex20,formula_Ca3ErIn2_gen_output0_spg_26_26_struct_000023_spg26_relaxed.cif,-0.0019239187,-0.0219444128303459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ca3ErIn2_gen_output0_spg_26_26_struct_000023_spg26_relaxed.cif,-0.35439932,Ca3ErIn2_gen_output0_spg_26_26_struct_000023_spg26,5.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_Be3Cu4_gen_output0_spg_215_215_struct_000045_spg215_relaxed.cif,-0.001135081,-8.617934652820495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Be3Cu4_gen_output0_spg_215_215_struct_000045_spg215_relaxed.cif,0.44980755,Be3Cu4_gen_output0_spg_215_215_struct_000045_spg215,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Ba4H4Au_gen_output0_spg_114_114_struct_000023_spg114_relaxed.cif,0.99972916,-0.8485296380016573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu0_part1/formula_Ba4H4Au_gen_output0_spg_114_114_struct_000023_spg114_relaxed.cif,-0.62328297,Ba4H4Au_gen_output0_spg_114_114_struct_000023_spg114,4.444444444444445,0.49690399499995325
CrystalFormer-alex20,formula_Sc3(BIr)4_gen_output0_spg_217_217_struct_000011_spg217_relaxed.cif,-7.997453e-05,-2.0224039456871354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3(BIr)4_gen_output0_spg_217_217_struct_000011_spg217_relaxed.cif,-0.85433495,Sc3(BIr)4_gen_output0_spg_217_217_struct_000011_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_Se2SBr2F_gen_output0_spg_109_109_struct_000061_spg109_relaxed.cif,0.9992244,-7.146946257617327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Se2SBr2F_gen_output0_spg_109_109_struct_000061_spg109_relaxed.cif,-0.79745245,Se2SBr2F_gen_output0_spg_109_109_struct_000061_spg109,1.6666666666666667,1.1055415967851332
CrystalFormer-alex20,formula_Sc5Al2Pb_gen_output2_spg_140_140_struct_000059_spg140_relaxed.cif,5.8710575e-06,1.4113031066411698e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5Al2Pb_gen_output2_spg_140_140_struct_000059_spg140_relaxed.cif,-0.40328586,Sc5Al2Pb_gen_output2_spg_140_140_struct_000059_spg140,6.5,2.23606797749979
CrystalFormer-alex20,formula_Sc2InNi2_gen_output0_spg_11_11_struct_000083_spg11_relaxed.cif,-0.00024142116,-1.4598791434286342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2InNi2_gen_output0_spg_11_11_struct_000083_spg11_relaxed.cif,-0.48852634,Sc2InNi2_gen_output0_spg_11_11_struct_000083_spg11,6.0,1.7888543819998317
CrystalFormer-alex20,formula_SeBr_gen_output0_spg_92_92_struct_000002_spg92_relaxed.cif,0.99677,-0.0053393285535351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SeBr_gen_output0_spg_92_92_struct_000002_spg92_relaxed.cif,-0.54019064,SeBr_gen_output0_spg_92_92_struct_000002_spg92,1.5,0.5
CrystalFormer-alex20,formula_Sm3Ag2Au3_gen_output1_spg_193_193_struct_000070_spg193_relaxed.cif,0.0005136728,-0.2116075397513002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Ag2Au3_gen_output1_spg_193_193_struct_000070_spg193_relaxed.cif,-0.601428,Sm3Ag2Au3_gen_output1_spg_193_193_struct_000070_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_ScAlH_gen_output0_spg_46_46_struct_000017_spg46_relaxed.cif,-0.00064402074,-1.1241199799547306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAlH_gen_output0_spg_46_46_struct_000017_spg46_relaxed.cif,-0.60891724,ScAlH_gen_output0_spg_46_46_struct_000017_spg46,2.6666666666666665,1.247219128924647
CrystalFormer-alex20,formula_Sm3Al2Au9_gen_output3_spg_71_71_struct_000005_spg71_relaxed.cif,0.00026968867,-0.626131790863569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Al2Au9_gen_output3_spg_71_71_struct_000005_spg71_relaxed.cif,-0.6720346,Sm3Al2Au9_gen_output3_spg_71_71_struct_000005_spg71,7.142857142857143,2.6418917155581325
CrystalFormer-alex20,formula_Sm2Au_gen_output2_spg_4_4_struct_000007_spg4_relaxed.cif,0.00023256615,-0.287208493243608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Au_gen_output2_spg_4_4_struct_000007_spg4_relaxed.cif,-0.53680503,Sm2Au_gen_output2_spg_4_4_struct_000007_spg4,4.0,1.632993161855452
CrystalFormer-alex20,formula_Si(NiH)3_gen_output0_spg_198_198_struct_000080_spg198_relaxed.cif,-0.0009509474,-3.0741610036195255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Si(NiH)3_gen_output0_spg_198_198_struct_000080_spg198_relaxed.cif,-0.30284262,Si(NiH)3_gen_output0_spg_198_198_struct_000080_spg198,3.0,0.0
CrystalFormer-alex20,formula_Sc2Ga3Hg_gen_output0_spg_69_69_struct_000004_spg69_relaxed.cif,-0.0016346052,-1.6685012551025786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Ga3Hg_gen_output0_spg_69_69_struct_000004_spg69_relaxed.cif,-0.49301067,Sc2Ga3Hg_gen_output0_spg_69_69_struct_000004_spg69,6.5,4.958158260214505
CrystalFormer-alex20,formula_Sm4MnO5_gen_output0_spg_79_79_struct_000005_spg79_relaxed.cif,1.0008309,-1.454397215640114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4MnO5_gen_output0_spg_79_79_struct_000005_spg79_relaxed.cif,-2.9104486,Sm4MnO5_gen_output0_spg_79_79_struct_000005_spg79,3.0,1.0954451150103321
CrystalFormer-alex20,formula_ScV3Se4_gen_output0_spg_174_174_struct_000041_spg174_relaxed.cif,-0.00022907555,-3.827739497221002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScV3Se4_gen_output0_spg_174_174_struct_000041_spg174_relaxed.cif,-0.9169736,ScV3Se4_gen_output0_spg_174_174_struct_000041_spg174,4.5,1.7320508075688772
CrystalFormer-alex20,formula_Sc5Ga2Sn_gen_output0_spg_140_140_struct_000036_spg140_relaxed.cif,-0.0004976578,6.027166278971689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5Ga2Sn_gen_output0_spg_140_140_struct_000036_spg140_relaxed.cif,-0.60270256,Sc5Ga2Sn_gen_output0_spg_140_140_struct_000036_spg140,6.5,2.23606797749979
CrystalFormer-alex20,formula_SiBiRh_gen_output0_spg_198_198_struct_000141_spg198_relaxed.cif,0.0005267784,-0.01739800933186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiBiRh_gen_output0_spg_198_198_struct_000141_spg198_relaxed.cif,-0.40577418,SiBiRh_gen_output0_spg_198_198_struct_000141_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_Sc4Ga3Ag_gen_output1_spg_25_25_struct_000013_spg25_relaxed.cif,-0.00038693473,-1.6055924216760515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4Ga3Ag_gen_output1_spg_25_25_struct_000013_spg25_relaxed.cif,-0.5493808,Sc4Ga3Ag_gen_output1_spg_25_25_struct_000013_spg25,8.0,1.0
CrystalFormer-alex20,formula_Sc3Fe8Os_gen_output2_spg_160_160_struct_000039_spg160_relaxed.cif,-0.00018502772,-5.5879394746835064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Fe8Os_gen_output2_spg_160_160_struct_000039_spg160_relaxed.cif,-0.08795557,Sc3Fe8Os_gen_output2_spg_160_160_struct_000039_spg160,8.0,3.1622776601683795
CrystalFormer-alex20,formula_ScNi3_gen_output0_spg_223_223_struct_000022_spg223_relaxed.cif,-6.169081e-05,-2.6407990514630657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScNi3_gen_output0_spg_223_223_struct_000022_spg223_relaxed.cif,-0.3166636,ScNi3_gen_output0_spg_223_223_struct_000022_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Sc2Cd4Hg2Au_gen_output8_spg_12_12_struct_000073_spg12_relaxed.cif,-0.0011110008,-1.0529173819785147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Cd4Hg2Au_gen_output8_spg_12_12_struct_000073_spg12_relaxed.cif,-0.2579212,Sc2Cd4Hg2Au_gen_output8_spg_12_12_struct_000073_spg12,7.777777777777778,0.7856742013183862
CrystalFormer-alex20,formula_Sm2TmNpSb4_gen_output0_spg_10_10_struct_000224_spg10_relaxed.cif,-0.0002618879,-4.118374664630835e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2TmNpSb4_gen_output0_spg_10_10_struct_000224_spg10_relaxed.cif,-1.0163637,Sm2TmNpSb4_gen_output0_spg_10_10_struct_000224_spg10,6.0,0.0
CrystalFormer-alex20,formula_Sm3Sb4Pd3_gen_output1_spg_220_220_struct_000027_spg220_relaxed.cif,0.001591973,-1.7773720310135977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Sb4Pd3_gen_output1_spg_220_220_struct_000027_spg220_relaxed.cif,-1.0460525,Sm3Sb4Pd3_gen_output1_spg_220_220_struct_000027_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Sm5In3_gen_output2_spg_193_193_struct_000039_spg193_relaxed.cif,9.060651e-05,-0.8048997280188127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5In3_gen_output2_spg_193_193_struct_000039_spg193_relaxed.cif,-0.3706106,Sm5In3_gen_output2_spg_193_193_struct_000039_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_ScSe4_gen_output0_spg_18_18_struct_000001_spg18_relaxed.cif,0.99979496,-0.1447631299999786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScSe4_gen_output0_spg_18_18_struct_000001_spg18_relaxed.cif,-1.0372295,ScSe4_gen_output0_spg_18_18_struct_000001_spg18,2.4,2.8
CrystalFormer-alex20,formula_Sc3Al4_gen_output0_spg_43_43_struct_000024_spg43_relaxed.cif,0.0005966835,-2.0841715170158848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Al4_gen_output0_spg_43_43_struct_000024_spg43_relaxed.cif,-0.49458718,Sc3Al4_gen_output0_spg_43_43_struct_000024_spg43,9.714285714285714,0.4517539514526256
CrystalFormer-alex20,formula_Sc3AlAu5_gen_output1_spg_193_193_struct_000050_spg193_relaxed.cif,0.00048635527,-0.8190698795510623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3AlAu5_gen_output1_spg_193_193_struct_000050_spg193_relaxed.cif,-0.7728188,Sc3AlAu5_gen_output1_spg_193_193_struct_000050_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_Si2Hg2BiO7_gen_output0_spg_155_155_struct_000080_spg155_relaxed.cif,1.0006933,-2.704082703091813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Si2Hg2BiO7_gen_output0_spg_155_155_struct_000080_spg155_relaxed.cif,-2.1571097,Si2Hg2BiO7_gen_output0_spg_155_155_struct_000080_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_Sc3CdIr_gen_output0_spg_69_69_struct_000035_spg69_relaxed.cif,3.5006553e-05,-9.241980745963309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3CdIr_gen_output0_spg_69_69_struct_000035_spg69_relaxed.cif,-0.6056297,Sc3CdIr_gen_output0_spg_69_69_struct_000035_spg69,3.4,2.4979991993593593
CrystalFormer-alex20,formula_SiGeSbS3_gen_output2_spg_4_4_struct_000022_spg4_relaxed.cif,0.99850976,-3.534394205651428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiGeSbS3_gen_output2_spg_4_4_struct_000022_spg4_relaxed.cif,-0.49252605,SiGeSbS3_gen_output2_spg_4_4_struct_000022_spg4,2.0,0.816496580927726
CrystalFormer-alex20,formula_ScAlAu_gen_output1_spg_187_187_struct_000055_spg187_relaxed.cif,-0.00020035356,-2.0770473549476884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAlAu_gen_output1_spg_187_187_struct_000055_spg187_relaxed.cif,-0.7366046,ScAlAu_gen_output1_spg_187_187_struct_000055_spg187,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Sm6IrAu2_gen_output8_spg_14_14_struct_000011_spg14_relaxed.cif,0.00038848817,-0.4766418036575123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm6IrAu2_gen_output8_spg_14_14_struct_000011_spg14_relaxed.cif,-0.57803684,Sm6IrAu2_gen_output8_spg_14_14_struct_000011_spg14,3.3333333333333335,2.0
CrystalFormer-alex20,formula_Sc3AlH4_gen_output0_spg_31_31_struct_000050_spg31_relaxed.cif,-0.00011674687,-1.165135193725678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3AlH4_gen_output0_spg_31_31_struct_000050_spg31_relaxed.cif,-0.64331454,Sc3AlH4_gen_output0_spg_31_31_struct_000050_spg31,3.125,0.9270248108869579
CrystalFormer-alex20,formula_ScBe8Os3_gen_output1_spg_156_156_struct_000011_spg156_relaxed.cif,-0.0008523762,8.52035077780788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScBe8Os3_gen_output1_spg_156_156_struct_000011_spg156_relaxed.cif,-0.35128447,ScBe8Os3_gen_output1_spg_156_156_struct_000011_spg156,9.25,4.602988159880492
CrystalFormer-alex20,formula_Sm6InBi2_gen_output4_spg_189_189_struct_000009_spg189_relaxed.cif,-0.0012719855,-9.745049014408133e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm6InBi2_gen_output4_spg_189_189_struct_000009_spg189_relaxed.cif,-0.5203024,Sm6InBi2_gen_output4_spg_189_189_struct_000009_spg189,7.666666666666667,2.9814239699997196
CrystalFormer-alex20,formula_Sm2ScCuS5_gen_output2_spg_36_36_struct_000002_spg36_relaxed.cif,0.9995825,-0.021149918528329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2ScCuS5_gen_output2_spg_36_36_struct_000002_spg36_relaxed.cif,-2.027993,Sm2ScCuS5_gen_output2_spg_36_36_struct_000002_spg36,3.888888888888889,2.643417167415626
CrystalFormer-alex20,formula_ScAl3Ni8_gen_output2_spg_160_160_struct_000025_spg160_relaxed.cif,-0.00050100684,-2.4843846435997854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl3Ni8_gen_output2_spg_160_160_struct_000025_spg160_relaxed.cif,-0.4065801,ScAl3Ni8_gen_output2_spg_160_160_struct_000025_spg160,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Sm12TlIr6_gen_output1_spg_204_204_struct_000011_spg204_relaxed.cif,0.00012874603,-0.6579568221563713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm12TlIr6_gen_output1_spg_204_204_struct_000011_spg204_relaxed.cif,-0.5654378,Sm12TlIr6_gen_output1_spg_204_204_struct_000011_spg204,2.210526315789474,2.483184444649568
CrystalFormer-alex20,formula_ScZn2Si_gen_output6_spg_63_63_struct_000049_spg63_relaxed.cif,-0.0012449808,-1.6638165871023505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScZn2Si_gen_output6_spg_63_63_struct_000049_spg63_relaxed.cif,-0.42380202,ScZn2Si_gen_output6_spg_63_63_struct_000049_spg63,6.75,2.48746859276655
CrystalFormer-alex20,formula_Sm4Zn3Ru_gen_output0_spg_25_25_struct_000015_spg25_relaxed.cif,0.0006967597,-0.0094777778764721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4Zn3Ru_gen_output0_spg_25_25_struct_000015_spg25_relaxed.cif,-0.32349747,Sm4Zn3Ru_gen_output0_spg_25_25_struct_000015_spg25,5.5,1.8027756377319946
CrystalFormer-alex20,formula_ScSeS2_gen_output0_spg_108_108_struct_000029_spg108_relaxed.cif,0.99637175,-5.48969475087173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScSeS2_gen_output0_spg_108_108_struct_000029_spg108_relaxed.cif,-1.0952972,ScSeS2_gen_output0_spg_108_108_struct_000029_spg108,4.0,0.0
CrystalFormer-alex20,formula_Sc2Ir5_gen_output0_spg_66_66_struct_000023_spg66_relaxed.cif,0.00024326146,-0.6009435811133808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Ir5_gen_output0_spg_66_66_struct_000023_spg66_relaxed.cif,-0.77692187,Sc2Ir5_gen_output0_spg_66_66_struct_000023_spg66,7.142857142857143,1.9587584572574415
CrystalFormer-alex20,formula_Sm3Bi4Pd3_gen_output0_spg_220_220_struct_000030_spg220_relaxed.cif,0.00030813366,-1.469893470710154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Bi4Pd3_gen_output0_spg_220_220_struct_000030_spg220_relaxed.cif,-0.7741573,Sm3Bi4Pd3_gen_output0_spg_220_220_struct_000030_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Sc6Cd2Au_gen_output1_spg_136_136_struct_000013_spg136_relaxed.cif,-0.0009623803,6.603511711105369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6Cd2Au_gen_output1_spg_136_136_struct_000013_spg136_relaxed.cif,-0.33303487,Sc6Cd2Au_gen_output1_spg_136_136_struct_000013_spg136,6.666666666666667,1.9999999999999998
CrystalFormer-alex20,formula_Sc3Pa(TlSe2)4_gen_output5_spg_166_166_struct_000032_spg166_relaxed.cif,0.9977486,-1.6542544546470225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Pa(TlSe2)4_gen_output5_spg_166_166_struct_000032_spg166_relaxed.cif,-1.347185,Sc3Pa(TlSe2)4_gen_output5_spg_166_166_struct_000032_spg166,4.5,1.5
CrystalFormer-alex20,formula_Sc4AlHIrRh2_gen_output0_spg_7_7_struct_000081_spg7_relaxed.cif,-0.0007363744,-1.5255986343190386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4AlHIrRh2_gen_output0_spg_7_7_struct_000081_spg7_relaxed.cif,-0.8456656,Sc4AlHIrRh2_gen_output0_spg_7_7_struct_000081_spg7,2.888888888888889,1.7916128329552332
CrystalFormer-alex20,formula_Sm3TlRh8_gen_output0_spg_160_160_struct_000113_spg160_relaxed.cif,-0.0014198944,3.364915170669162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3TlRh8_gen_output0_spg_160_160_struct_000113_spg160_relaxed.cif,-0.53606,Sm3TlRh8_gen_output0_spg_160_160_struct_000113_spg160,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Sc4PtAu_gen_output0_spg_97_97_struct_000015_spg97_relaxed.cif,0.00029473752,-0.9744134341103432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4PtAu_gen_output0_spg_97_97_struct_000015_spg97_relaxed.cif,-0.7740928,Sc4PtAu_gen_output0_spg_97_97_struct_000015_spg97,6.0,2.8284271247461903
CrystalFormer-alex20,formula_ScCoAs2_gen_output4_spg_129_129_struct_000020_spg129_relaxed.cif,-0.0013892613,5.15492210123791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCoAs2_gen_output4_spg_129_129_struct_000020_spg129_relaxed.cif,-0.80152404,ScCoAs2_gen_output4_spg_129_129_struct_000020_spg129,7.0,3.3166247903554
CrystalFormer-alex20,formula_Sc5(AlHg)2_gen_output0_spg_64_64_struct_000022_spg64_relaxed.cif,-0.0010142028,-1.5034348365756252e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5(AlHg)2_gen_output0_spg_64_64_struct_000022_spg64_relaxed.cif,-0.40592307,Sc5(AlHg)2_gen_output0_spg_64_64_struct_000022_spg64,4.666666666666667,2.0548046676563256
CrystalFormer-alex20,formula_Sc7Fe3_gen_output0_spg_186_186_struct_000105_spg186_relaxed.cif,-0.0012222566,-0.4595167507751519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc7Fe3_gen_output0_spg_186_186_struct_000105_spg186_relaxed.cif,-0.12697172,Sc7Fe3_gen_output0_spg_186_186_struct_000105_spg186,3.6,1.624807680927192
CrystalFormer-alex20,formula_Sm(YTm)3_gen_output0_spg_176_176_struct_000101_spg176_relaxed.cif,-0.0004191734,-0.3608875572760511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(YTm)3_gen_output0_spg_176_176_struct_000101_spg176_relaxed.cif,0.01849316,Sm(YTm)3_gen_output0_spg_176_176_struct_000101_spg176,12.0,0.0
CrystalFormer-alex20,formula_Sc3InS4_gen_output2_spg_65_65_struct_000066_spg65_relaxed.cif,-0.00079586357,-1.5438047364857456e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3InS4_gen_output2_spg_65_65_struct_000066_spg65_relaxed.cif,-1.8807482,Sc3InS4_gen_output2_spg_65_65_struct_000066_spg65,5.5,0.8660254037844386
CrystalFormer-alex20,formula_Sc2AlInCo2Ni3H5_gen_output1_spg_1_1_struct_000095_spg1_relaxed.cif,-0.00011944771,-0.007815955072098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2AlInCo2Ni3H5_gen_output1_spg_1_1_struct_000095_spg1_relaxed.cif,-0.46672648,Sc2AlInCo2Ni3H5_gen_output1_spg_1_1_struct_000095_spg1,2.0,0.6546536707079771
CrystalFormer-alex20,formula_Sm3Pd_gen_output6_spg_62_62_struct_000037_spg62_relaxed.cif,-0.00028473884,-7.786055224632958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Pd_gen_output6_spg_62_62_struct_000037_spg62_relaxed.cif,-0.4021173,Sm3Pd_gen_output6_spg_62_62_struct_000037_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Sm3ErAs4_gen_output2_spg_10_10_struct_000017_spg10_relaxed.cif,-0.0016669482,-1.1795231357248997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3ErAs4_gen_output2_spg_10_10_struct_000017_spg10_relaxed.cif,-1.4745195,Sm3ErAs4_gen_output2_spg_10_10_struct_000017_spg10,6.0,0.0
CrystalFormer-alex20,formula_Sc3B_gen_output0_spg_182_182_struct_000006_spg182_relaxed.cif,-0.00027086586,-2.787497751208629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3B_gen_output0_spg_182_182_struct_000006_spg182_relaxed.cif,-0.27392668,Sc3B_gen_output0_spg_182_182_struct_000006_spg182,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Sc4AlH_gen_output0_spg_15_15_struct_000068_spg15_relaxed.cif,-0.0005708188,-8.953103756329511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4AlH_gen_output0_spg_15_15_struct_000068_spg15_relaxed.cif,-0.3501521,Sc4AlH_gen_output0_spg_15_15_struct_000068_spg15,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Sc5(SiHg)2_gen_output0_spg_64_64_struct_000029_spg64_relaxed.cif,-0.002155669,1.3005019044125086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5(SiHg)2_gen_output0_spg_64_64_struct_000029_spg64_relaxed.cif,-0.617211,Sc5(SiHg)2_gen_output0_spg_64_64_struct_000029_spg64,4.666666666666667,2.0548046676563256
CrystalFormer-alex20,formula_Sm4InFe_gen_output7_spg_15_15_struct_000012_spg15_relaxed.cif,-0.0011295229,-0.3839654577772663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4InFe_gen_output7_spg_15_15_struct_000012_spg15_relaxed.cif,-0.17163299,Sm4InFe_gen_output7_spg_15_15_struct_000012_spg15,4.0,2.7688746209726918
CrystalFormer-alex20,formula_SiN2_gen_output0_spg_180_180_struct_000070_spg180_relaxed.cif,-0.00023466349,-7.94260544807675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiN2_gen_output0_spg_180_180_struct_000070_spg180_relaxed.cif,-0.17292975,SiN2_gen_output0_spg_180_180_struct_000070_spg180,2.0,1.4142135623730951
CrystalFormer-alex20,formula_ScGeCl6_gen_output2_spg_2_2_struct_000093_spg2_relaxed.cif,0.9999919,-0.4876062378863549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScGeCl6_gen_output2_spg_2_2_struct_000093_spg2_relaxed.cif,-1.8226197,ScGeCl6_gen_output2_spg_2_2_struct_000093_spg2,2.0,1.224744871391589
CrystalFormer-alex20,formula_Sm2DyCo3_gen_output0_spg_26_26_struct_000085_spg26_relaxed.cif,-0.0014831387,-0.95090333463456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2DyCo3_gen_output0_spg_26_26_struct_000085_spg26_relaxed.cif,-0.12777087,Sm2DyCo3_gen_output0_spg_26_26_struct_000085_spg26,3.1666666666666665,1.3437096247164249
CrystalFormer-alex20,formula_Sm12InCo6_gen_output0_spg_204_204_struct_000001_spg204_relaxed.cif,-0.0016977899,-1.009713649124888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm12InCo6_gen_output0_spg_204_204_struct_000001_spg204_relaxed.cif,-0.13515267,Sm12InCo6_gen_output0_spg_204_204_struct_000001_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Sc5Tl4Hg_gen_output4_spg_123_123_struct_000016_spg123_relaxed.cif,-0.0015090555,-9.670014515855829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5Tl4Hg_gen_output4_spg_123_123_struct_000016_spg123_relaxed.cif,-0.32782286,Sc5Tl4Hg_gen_output4_spg_123_123_struct_000016_spg123,8.0,0.0
CrystalFormer-alex20,formula_ScTlAg_gen_output0_spg_186_186_struct_000131_spg186_relaxed.cif,-0.00039178878,-6.279870843996574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScTlAg_gen_output0_spg_186_186_struct_000131_spg186_relaxed.cif,-0.22389083,ScTlAg_gen_output0_spg_186_186_struct_000131_spg186,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Sm3Zn3Bi4_gen_output0_spg_220_220_struct_000043_spg220_relaxed.cif,-0.0008736104,-1.6569352429977766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Zn3Bi4_gen_output0_spg_220_220_struct_000043_spg220_relaxed.cif,-0.57245195,Sm3Zn3Bi4_gen_output0_spg_220_220_struct_000043_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Sc2AlHPb_gen_output1_spg_4_4_struct_000048_spg4_relaxed.cif,-0.0002966933,-0.0987333264306313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2AlHPb_gen_output1_spg_4_4_struct_000048_spg4_relaxed.cif,-0.52005637,Sc2AlHPb_gen_output1_spg_4_4_struct_000048_spg4,2.2,1.9390719429665317
CrystalFormer-alex20,formula_ScIn_gen_output8_spg_221_221_struct_000052_spg221_relaxed.cif,-0.0009878576,-0.4750231966671464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScIn_gen_output8_spg_221_221_struct_000052_spg221_relaxed.cif,-0.42694744,ScIn_gen_output8_spg_221_221_struct_000052_spg221,8.0,0.0
CrystalFormer-alex20,formula_SiTeAsI_gen_output0_spg_19_19_struct_000149_spg19_relaxed.cif,0.9998101,-0.1471287968415863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiTeAsI_gen_output0_spg_19_19_struct_000149_spg19_relaxed.cif,-0.24948587,SiTeAsI_gen_output0_spg_19_19_struct_000149_spg19,1.75,0.82915619758885
CrystalFormer-alex20,formula_Sc4AlIn3_gen_output0_spg_156_156_struct_000081_spg156_relaxed.cif,-0.00021190196,-2.250202721342536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4AlIn3_gen_output0_spg_156_156_struct_000081_spg156_relaxed.cif,-0.39602244,Sc4AlIn3_gen_output0_spg_156_156_struct_000081_spg156,6.375,1.3169567191065923
CrystalFormer-alex20,formula_Sc2FeNi_gen_output0_spg_51_51_struct_000053_spg51_relaxed.cif,-0.0006018318,-5.955809907111978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2FeNi_gen_output0_spg_51_51_struct_000053_spg51_relaxed.cif,-0.34964433,Sc2FeNi_gen_output0_spg_51_51_struct_000053_spg51,8.0,0.0
CrystalFormer-alex20,formula_Sm4AgRhAu2_gen_output7_spg_166_166_struct_000042_spg166_relaxed.cif,0.00031989068,-0.1826506192829462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4AgRhAu2_gen_output7_spg_166_166_struct_000042_spg166_relaxed.cif,-0.6566623,Sm4AgRhAu2_gen_output7_spg_166_166_struct_000042_spg166,8.0,0.0
CrystalFormer-alex20,formula_Sm4CdTc_gen_output7_spg_15_15_struct_000006_spg15_relaxed.cif,0.00031137466,-0.1464376920847285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4CdTc_gen_output7_spg_15_15_struct_000006_spg15_relaxed.cif,-0.122485474,Sm4CdTc_gen_output7_spg_15_15_struct_000006_spg15,3.6666666666666665,2.0548046676563256
CrystalFormer-alex20,formula_ScPa3N4_gen_output0_spg_13_13_struct_000024_spg13_relaxed.cif,-0.0001719594,-1.367889913609783e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScPa3N4_gen_output0_spg_13_13_struct_000024_spg13_relaxed.cif,-1.9265037,ScPa3N4_gen_output0_spg_13_13_struct_000024_spg13,6.0,0.0
CrystalFormer-alex20,formula_Sm2Ga5Rh3_gen_output1_spg_72_72_struct_000002_spg72_relaxed.cif,-0.00012097135,-1.5567731947714106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Ga5Rh3_gen_output1_spg_72_72_struct_000002_spg72_relaxed.cif,-0.79880047,Sm2Ga5Rh3_gen_output1_spg_72_72_struct_000002_spg72,6.6,3.2310988842807027
CrystalFormer-alex20,formula_Sc3AlAu_gen_output0_spg_198_198_struct_000156_spg198_relaxed.cif,-0.00017251447,-1.4839979342867848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3AlAu_gen_output0_spg_198_198_struct_000156_spg198_relaxed.cif,-0.37421793,Sc3AlAu_gen_output0_spg_198_198_struct_000156_spg198,5.2,1.4696938456699071
CrystalFormer-alex20,formula_ScZn2PtAu_gen_output0_spg_59_59_struct_000075_spg59_relaxed.cif,-0.00060607493,-1.5496319005417385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScZn2PtAu_gen_output0_spg_59_59_struct_000075_spg59_relaxed.cif,-0.66223156,ScZn2PtAu_gen_output0_spg_59_59_struct_000075_spg59,5.6,3.1999999999999997
CrystalFormer-alex20,formula_SiGeSeS3_gen_output0_spg_7_7_struct_000052_spg7_relaxed.cif,1.0001132,-0.0818548592179434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiGeSeS3_gen_output0_spg_7_7_struct_000052_spg7_relaxed.cif,-0.38361144,SiGeSeS3_gen_output0_spg_7_7_struct_000052_spg7,2.1666666666666665,0.6871842709362768
CrystalFormer-alex20,formula_Sc6Cd5Tc_gen_output1_spg_65_65_struct_000004_spg65_relaxed.cif,-0.00031147897,-2.282094843445936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6Cd5Tc_gen_output1_spg_65_65_struct_000004_spg65_relaxed.cif,-0.27045575,Sc6Cd5Tc_gen_output1_spg_65_65_struct_000004_spg65,7.833333333333333,0.6871842709362768
CrystalFormer-alex20,formula_Sm(GaAu)2_gen_output18_spg_139_139_struct_000009_spg139_relaxed.cif,3.898889e-05,-9.976477042750182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(GaAu)2_gen_output18_spg_139_139_struct_000009_spg139_relaxed.cif,-0.61189306,Sm(GaAu)2_gen_output18_spg_139_139_struct_000009_spg139,6.8,4.621688003316537
CrystalFormer-alex20,formula_Sm2MgAl2Rh5_gen_output0_spg_127_127_struct_000110_spg127_relaxed.cif,-0.0008745268,-1.7133224139368674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2MgAl2Rh5_gen_output0_spg_127_127_struct_000110_spg127_relaxed.cif,-0.825927,Sm2MgAl2Rh5_gen_output0_spg_127_127_struct_000110_spg127,4.2,2.039607805437114
CrystalFormer-alex20,formula_Sc5Zn2Si_gen_output0_spg_140_140_struct_000141_spg140_relaxed.cif,-0.002172403,-1.7795639406626048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5Zn2Si_gen_output0_spg_140_140_struct_000141_spg140_relaxed.cif,-0.40887842,Sc5Zn2Si_gen_output0_spg_140_140_struct_000141_spg140,5.25,1.6393596310755
CrystalFormer-alex20,formula_Sm3InFe3_gen_output0_spg_176_176_struct_000145_spg176_relaxed.cif,-0.0011297092,-0.7442175772214525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3InFe3_gen_output0_spg_176_176_struct_000145_spg176_relaxed.cif,-0.1336271,Sm3InFe3_gen_output0_spg_176_176_struct_000145_spg176,5.142857142857143,0.9897433186107871
CrystalFormer-alex20,formula_Sm3In5_gen_output0_spg_189_189_struct_000068_spg189_relaxed.cif,0.00019758567,-2.256595342360689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3In5_gen_output0_spg_189_189_struct_000068_spg189_relaxed.cif,-0.49173725,Sm3In5_gen_output0_spg_189_189_struct_000068_spg189,7.5,1.224744871391589
CrystalFormer-alex20,formula_Sc4AlH5_gen_output0_spg_87_87_struct_000057_spg87_relaxed.cif,-0.0009935871,-13.645375647282282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4AlH5_gen_output0_spg_87_87_struct_000057_spg87_relaxed.cif,-0.65435785,Sc4AlH5_gen_output0_spg_87_87_struct_000057_spg87,3.6,0.8
CrystalFormer-alex20,formula_ScCdPdAu_gen_output0_spg_47_47_struct_000069_spg47_relaxed.cif,-0.0009871833,-0.8103649769381568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCdPdAu_gen_output0_spg_47_47_struct_000069_spg47_relaxed.cif,-0.6573159,ScCdPdAu_gen_output0_spg_47_47_struct_000069_spg47,8.0,0.0
CrystalFormer-alex20,formula_Sm3Ge6Rh_gen_output0_spg_167_167_struct_000004_spg167_relaxed.cif,0.00035064667,-2.1170885029038705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Ge6Rh_gen_output0_spg_167_167_struct_000004_spg167_relaxed.cif,-0.68501925,Sm3Ge6Rh_gen_output0_spg_167_167_struct_000004_spg167,4.2,2.7495454169735045
CrystalFormer-alex20,formula_Sc4In_gen_output3_spg_74_74_struct_000055_spg74_relaxed.cif,-0.0011817738,-8.81729827230021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4In_gen_output3_spg_74_74_struct_000055_spg74_relaxed.cif,-0.14253893,Sc4In_gen_output3_spg_74_74_struct_000055_spg74,8.4,5.238320341483519
CrystalFormer-alex20,formula_ScPtAu_gen_output10_spg_194_194_struct_000065_spg194_relaxed.cif,-0.00029383972,-0.966884277765398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScPtAu_gen_output10_spg_194_194_struct_000065_spg194_relaxed.cif,-0.9376179,ScPtAu_gen_output10_spg_194_194_struct_000065_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_ScInCu2_gen_output14_spg_225_225_struct_000031_spg225_relaxed.cif,-0.00036080182,2.477764191489648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScInCu2_gen_output14_spg_225_225_struct_000031_spg225_relaxed.cif,-0.3005232,ScInCu2_gen_output14_spg_225_225_struct_000031_spg225,8.0,0.0
CrystalFormer-alex20,formula_Sm4PtRh_gen_output0_spg_124_124_struct_000007_spg124_relaxed.cif,-0.0009048544,-0.9059450757528684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4PtRh_gen_output0_spg_124_124_struct_000007_spg124_relaxed.cif,-0.6648818,Sm4PtRh_gen_output0_spg_124_124_struct_000007_spg124,6.0,2.8284271247461903
CrystalFormer-alex20,formula_Sm(GdY)2_gen_output0_spg_105_105_struct_000014_spg105_relaxed.cif,-0.00062904507,-0.8921303631789945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(GdY)2_gen_output0_spg_105_105_struct_000014_spg105_relaxed.cif,0.661294,Sm(GdY)2_gen_output0_spg_105_105_struct_000014_spg105,6.4,2.8000000000000003
CrystalFormer-alex20,formula_Sc2Sn_gen_output0_spg_193_193_struct_000006_spg193_relaxed.cif,-0.00013711303,-1.602362644120384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Sn_gen_output0_spg_193_193_struct_000006_spg193_relaxed.cif,-0.58828264,Sc2Sn_gen_output0_spg_193_193_struct_000006_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_Sm3Sn2Hg3_gen_output0_spg_189_189_struct_000149_spg189_relaxed.cif,-3.9480627e-05,-0.5429866051444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Sn2Hg3_gen_output0_spg_189_189_struct_000149_spg189_relaxed.cif,-0.5860829,Sm3Sn2Hg3_gen_output0_spg_189_189_struct_000149_spg189,8.25,0.4330127018922193
CrystalFormer-alex20,formula_ScCl3_gen_output0_spg_19_19_struct_000035_spg19_relaxed.cif,0.0037048534,-0.9481322560813088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCl3_gen_output0_spg_19_19_struct_000035_spg19_relaxed.cif,-2.4954522,ScCl3_gen_output0_spg_19_19_struct_000035_spg19,3.0,1.7320508075688772
CrystalFormer-alex20,formula_ScSe3_gen_output0_spg_108_108_struct_000028_spg108_relaxed.cif,-0.0018298402,-1.895664481921152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScSe3_gen_output0_spg_108_108_struct_000028_spg108_relaxed.cif,-1.0889952,ScSe3_gen_output0_spg_108_108_struct_000028_spg108,4.0,0.0
CrystalFormer-alex20,formula_SiP_gen_output2_spg_186_186_struct_000038_spg186_relaxed.cif,-0.0007127747,-3.682445349774484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiP_gen_output2_spg_186_186_struct_000038_spg186_relaxed.cif,-0.0926238,SiP_gen_output2_spg_186_186_struct_000038_spg186,3.0,0.0
CrystalFormer-alex20,formula_Sm(PRu2)2_gen_output0_spg_136_136_struct_000039_spg136_relaxed.cif,-0.0016223826,-1.7017501200525902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(PRu2)2_gen_output0_spg_136_136_struct_000039_spg136_relaxed.cif,-0.7288159,Sm(PRu2)2_gen_output0_spg_136_136_struct_000039_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_SiGeS4_gen_output1_spg_1_1_struct_000023_spg1_relaxed.cif,0.9991307,-1.401089042932187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiGeS4_gen_output1_spg_1_1_struct_000023_spg1_relaxed.cif,-0.77486813,SiGeS4_gen_output1_spg_1_1_struct_000023_spg1,2.1666666666666665,1.0671873729054748
CrystalFormer-alex20,formula_Sc2FeAu_gen_output0_spg_99_99_struct_000063_spg99_relaxed.cif,-0.00011096895,-1.1610397936742693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2FeAu_gen_output0_spg_99_99_struct_000063_spg99_relaxed.cif,-0.50519466,Sc2FeAu_gen_output0_spg_99_99_struct_000063_spg99,9.5,1.5
CrystalFormer-alex20,formula_Sc2P_gen_output0_spg_92_92_struct_000010_spg92_relaxed.cif,-0.0014659986,-2.891542558681576e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2P_gen_output0_spg_92_92_struct_000010_spg92_relaxed.cif,-1.1012965,Sc2P_gen_output0_spg_92_92_struct_000010_spg92,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Sc3InNi_gen_output0_spg_7_7_struct_000026_spg7_relaxed.cif,-0.0013912097,-1.305493053637016e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3InNi_gen_output0_spg_7_7_struct_000026_spg7_relaxed.cif,-0.42911255,Sc3InNi_gen_output0_spg_7_7_struct_000026_spg7,4.4,3.006659275674582
CrystalFormer-alex20,formula_Sm5Ni2Bi_gen_output0_spg_140_140_struct_000102_spg140_relaxed.cif,-0.0011492893,6.962973271014885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Ni2Bi_gen_output0_spg_140_140_struct_000102_spg140_relaxed.cif,-0.41408387,Sm5Ni2Bi_gen_output0_spg_140_140_struct_000102_spg140,5.5,3.0
CrystalFormer-alex20,formula_ScAlCo_gen_output1_spg_74_74_struct_000032_spg74_relaxed.cif,0.000655815,1.3202650585777798e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAlCo_gen_output1_spg_74_74_struct_000032_spg74_relaxed.cif,-0.551208,ScAlCo_gen_output1_spg_74_74_struct_000032_spg74,8.0,1.632993161855452
CrystalFormer-alex20,formula_Sm2TmMgTl4_gen_output13_spg_166_166_struct_000038_spg166_relaxed.cif,-0.00073988736,-2.4411536484897882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2TmMgTl4_gen_output13_spg_166_166_struct_000038_spg166_relaxed.cif,-0.30605674,Sm2TmMgTl4_gen_output13_spg_166_166_struct_000038_spg166,8.0,0.0
CrystalFormer-alex20,formula_Sc2Cd2Au_gen_output0_spg_65_65_struct_000069_spg65_relaxed.cif,-0.0011694431,-0.7542870780112151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Cd2Au_gen_output0_spg_65_65_struct_000069_spg65_relaxed.cif,-0.51110196,Sc2Cd2Au_gen_output0_spg_65_65_struct_000069_spg65,7.2,0.9797958971132713
CrystalFormer-alex20,formula_Sm12Ni6Hg_gen_output1_spg_204_204_struct_000015_spg204_relaxed.cif,-0.0014944747,-9.382329704806785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm12Ni6Hg_gen_output1_spg_204_204_struct_000015_spg204_relaxed.cif,-0.281751,Sm12Ni6Hg_gen_output1_spg_204_204_struct_000015_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_ScCl7_gen_output0_spg_7_7_struct_000051_spg7_relaxed.cif,0.9999919,-0.5852319417691194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCl7_gen_output0_spg_7_7_struct_000051_spg7_relaxed.cif,-1.4956139,ScCl7_gen_output0_spg_7_7_struct_000051_spg7,1.375,0.6959705453537527
CrystalFormer-alex20,formula_Sc2AlIn_gen_output1_spg_25_25_struct_000061_spg25_relaxed.cif,-0.00065408647,2.121827983056929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2AlIn_gen_output1_spg_25_25_struct_000061_spg25_relaxed.cif,-0.48294422,Sc2AlIn_gen_output1_spg_25_25_struct_000061_spg25,12.0,0.0
CrystalFormer-alex20,formula_ScCl2F_gen_output9_spg_2_2_struct_000040_spg2_relaxed.cif,1.0012761,-0.482764689423218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCl2F_gen_output9_spg_2_2_struct_000040_spg2_relaxed.cif,-3.1842616,ScCl2F_gen_output9_spg_2_2_struct_000040_spg2,2.0,0.0
CrystalFormer-alex20,formula_Sc2InBr6_gen_output0_spg_136_136_struct_000158_spg136_relaxed.cif,0.99713695,-0.6200935134223508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2InBr6_gen_output0_spg_136_136_struct_000158_spg136_relaxed.cif,-1.6730592,Sc2InBr6_gen_output0_spg_136_136_struct_000158_spg136,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Sm2AgRh_gen_output1_spg_225_225_struct_000068_spg225_relaxed.cif,-0.00056521595,8.141524263131939e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2AgRh_gen_output1_spg_225_225_struct_000068_spg225_relaxed.cif,-0.46401978,Sm2AgRh_gen_output1_spg_225_225_struct_000068_spg225,8.0,0.0
CrystalFormer-alex20,formula_Sm12Fe6Sn_gen_output1_spg_204_204_struct_000006_spg204_relaxed.cif,-0.0011686012,6.069577252630098e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm12Fe6Sn_gen_output1_spg_204_204_struct_000006_spg204_relaxed.cif,-0.059950024,Sm12Fe6Sn_gen_output1_spg_204_204_struct_000006_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_Sm5(ErAu)4_gen_output0_spg_87_87_struct_000009_spg87_relaxed.cif,-4.6283007e-05,-5.35262328248967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5(ErAu)4_gen_output0_spg_87_87_struct_000009_spg87_relaxed.cif,-0.54809076,Sm5(ErAu)4_gen_output0_spg_87_87_struct_000009_spg87,4.0,0.7844645405527362
CrystalFormer-alex20,formula_Sc6AlAu3_gen_output0_spg_167_167_struct_000064_spg167_relaxed.cif,-0.00043414906,-1.7404250430068515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6AlAu3_gen_output0_spg_167_167_struct_000064_spg167_relaxed.cif,-0.0040676445,Sc6AlAu3_gen_output0_spg_167_167_struct_000064_spg167,4.8,0.9797958971132711
CrystalFormer-alex20,formula_Sm12AgRh6_gen_output0_spg_204_204_struct_000028_spg204_relaxed.cif,9.421259e-05,-0.8524973906732218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm12AgRh6_gen_output0_spg_204_204_struct_000028_spg204_relaxed.cif,-0.5201558,Sm12AgRh6_gen_output0_spg_204_204_struct_000028_spg204,2.210526315789474,2.483184444649568
CrystalFormer-alex20,formula_ScAl3B2_gen_output0_spg_191_191_struct_000197_spg191_relaxed.cif,0.00042438135,-4.372329189823383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl3B2_gen_output0_spg_191_191_struct_000197_spg191_relaxed.cif,-0.25157392,ScAl3B2_gen_output0_spg_191_191_struct_000197_spg191,7.333333333333333,5.734883511361751
CrystalFormer-alex20,formula_Sc3P4_gen_output1_spg_220_220_struct_000020_spg220_relaxed.cif,0.0006746501,-3.112840026175552e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3P4_gen_output1_spg_220_220_struct_000020_spg220_relaxed.cif,-1.1490009,Sc3P4_gen_output1_spg_220_220_struct_000020_spg220,8.571428571428571,0.49487165930539345
CrystalFormer-alex20,formula_Sc3In7_gen_output0_spg_186_186_struct_000011_spg186_relaxed.cif,4.246831e-07,-1.4627823735322645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3In7_gen_output0_spg_186_186_struct_000011_spg186_relaxed.cif,-0.30872843,Sc3In7_gen_output0_spg_186_186_struct_000011_spg186,8.4,1.4282856857085702
CrystalFormer-alex20,formula_Si2Sn_gen_output0_spg_11_11_struct_000186_spg11_relaxed.cif,0.0016928539,-4.082122525672602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Si2Sn_gen_output0_spg_11_11_struct_000186_spg11_relaxed.cif,0.20975769,Si2Sn_gen_output0_spg_11_11_struct_000186_spg11,3.0,1.4142135623730951
CrystalFormer-alex20,formula_Sm3Ni8Rh_gen_output2_spg_156_156_struct_000010_spg156_relaxed.cif,0.00032455474,-0.0190033136118115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Ni8Rh_gen_output2_spg_156_156_struct_000010_spg156_relaxed.cif,-0.3689945,Sm3Ni8Rh_gen_output2_spg_156_156_struct_000010_spg156,8.5,3.427827300200522
CrystalFormer-alex20,formula_Sc3AlPb6_gen_output3_spg_148_148_struct_000094_spg148_relaxed.cif,-0.0004916638,-1.3315442340248107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3AlPb6_gen_output3_spg_148_148_struct_000094_spg148_relaxed.cif,-0.18870665,Sc3AlPb6_gen_output3_spg_148_148_struct_000094_spg148,6.0,3.5071355833500366
CrystalFormer-alex20,formula_Sm5(InBi)2_gen_output0_spg_64_64_struct_000000_spg64_relaxed.cif,-0.0006341003,-0.8339817178450591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5(InBi)2_gen_output0_spg_64_64_struct_000000_spg64_relaxed.cif,-0.6284495,Sm5(InBi)2_gen_output0_spg_64_64_struct_000000_spg64,5.777777777777778,1.0304020550550783
CrystalFormer-alex20,formula_Sm5Te4Rh_gen_output1_spg_87_87_struct_000003_spg87_relaxed.cif,0.0005386546,-1.6338548411871472e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Te4Rh_gen_output1_spg_87_87_struct_000003_spg87_relaxed.cif,-1.4078159,Sm5Te4Rh_gen_output1_spg_87_87_struct_000003_spg87,3.8,2.3579652245103193
CrystalFormer-alex20,formula_ScNi2_gen_output0_spg_212_212_struct_000001_spg212_relaxed.cif,0.0004779026,-2.170718834562793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScNi2_gen_output0_spg_212_212_struct_000001_spg212_relaxed.cif,0.18120873,ScNi2_gen_output0_spg_212_212_struct_000001_spg212,4.0,1.4142135623730951
CrystalFormer-alex20,formula_ScH2_gen_output0_spg_60_60_struct_000001_spg60_relaxed.cif,-0.0015450455,-2.1175140057866585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScH2_gen_output0_spg_60_60_struct_000001_spg60_relaxed.cif,-0.7625258,ScH2_gen_output0_spg_60_60_struct_000001_spg60,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sc2CdAu_gen_output15_spg_225_225_struct_000032_spg225_relaxed.cif,-0.0010292605,1.938930583804389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2CdAu_gen_output15_spg_225_225_struct_000032_spg225_relaxed.cif,-0.56923765,Sc2CdAu_gen_output15_spg_225_225_struct_000032_spg225,8.0,0.0
CrystalFormer-alex20,formula_Sm(RhO2)3_gen_output3_spg_65_65_struct_000063_spg65_relaxed.cif,0.0031520464,8.435212729629298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(RhO2)3_gen_output3_spg_65_65_struct_000063_spg65_relaxed.cif,-1.8598894,Sm(RhO2)3_gen_output3_spg_65_65_struct_000063_spg65,4.0,1.8973665961010275
CrystalFormer-alex20,formula_Sc3InCu8_gen_output0_spg_156_156_struct_000008_spg156_relaxed.cif,-0.00014007837,-0.0241334244705205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3InCu8_gen_output0_spg_156_156_struct_000008_spg156_relaxed.cif,-0.29637542,Sc3InCu8_gen_output0_spg_156_156_struct_000008_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Sm4Ni2Rh_gen_output17_spg_12_12_struct_000060_spg12_relaxed.cif,-0.0012894943,-3.7980341177116534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4Ni2Rh_gen_output17_spg_12_12_struct_000060_spg12_relaxed.cif,-0.37539566,Sm4Ni2Rh_gen_output17_spg_12_12_struct_000060_spg12,5.714285714285714,1.4846149779161806
CrystalFormer-alex20,formula_Sm3AgRh_gen_output0_spg_167_167_struct_000050_spg167_relaxed.cif,0.0007827878,-1.5483651994062195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3AgRh_gen_output0_spg_167_167_struct_000050_spg167_relaxed.cif,-0.40553248,Sm3AgRh_gen_output0_spg_167_167_struct_000050_spg167,3.6,1.2
CrystalFormer-alex20,formula_Sm2ThN4_gen_output0_spg_55_55_struct_000030_spg55_relaxed.cif,0.9998586,-2.353360890276395e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2ThN4_gen_output0_spg_55_55_struct_000030_spg55_relaxed.cif,-1.6392355,Sm2ThN4_gen_output0_spg_55_55_struct_000030_spg55,5.142857142857143,0.8329931278350429
CrystalFormer-alex20,formula_Sm13Au2_gen_output0_spg_2_2_struct_000004_spg2_relaxed.cif,-0.0005796626,-5.83427363995356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm13Au2_gen_output0_spg_2_2_struct_000004_spg2_relaxed.cif,-0.19640608,Sm13Au2_gen_output0_spg_2_2_struct_000004_spg2,4.533333333333333,3.0081371127142607
CrystalFormer-alex20,formula_Sc2PtAuO6_gen_output2_spg_148_148_struct_000060_spg148_relaxed.cif,0.999086,-1.5412263711211678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2PtAuO6_gen_output2_spg_148_148_struct_000060_spg148_relaxed.cif,-2.203098,Sc2PtAuO6_gen_output2_spg_148_148_struct_000060_spg148,4.2,1.4696938456699067
CrystalFormer-alex20,formula_Sm12InNi6_gen_output0_spg_204_204_struct_000007_spg204_relaxed.cif,-0.0012162179,-9.600137040498853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm12InNi6_gen_output0_spg_204_204_struct_000007_spg204_relaxed.cif,-0.29291794,Sm12InNi6_gen_output0_spg_204_204_struct_000007_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_ScZnPtAu_gen_output0_spg_119_119_struct_000286_spg119_relaxed.cif,-0.00040553138,-0.0202961815529138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScZnPtAu_gen_output0_spg_119_119_struct_000286_spg119_relaxed.cif,-0.7768928,ScZnPtAu_gen_output0_spg_119_119_struct_000286_spg119,8.0,0.0
CrystalFormer-alex20,formula_SiRu2_gen_output0_spg_37_37_struct_000000_spg37_relaxed.cif,-0.00095914304,6.653244192900787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiRu2_gen_output0_spg_37_37_struct_000000_spg37_relaxed.cif,-0.38029718,SiRu2_gen_output0_spg_37_37_struct_000000_spg37,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_ScTl4_gen_output0_spg_87_87_struct_000072_spg87_relaxed.cif,7.928535e-05,-8.238463461075058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScTl4_gen_output0_spg_87_87_struct_000072_spg87_relaxed.cif,-0.082314186,ScTl4_gen_output0_spg_87_87_struct_000072_spg87,11.2,0.4
CrystalFormer-alex20,formula_Sc6PtAu_gen_output0_spg_200_200_struct_000103_spg200_relaxed.cif,-0.0006572157,-2.4015383621937114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6PtAu_gen_output0_spg_200_200_struct_000103_spg200_relaxed.cif,-0.5880607,Sc6PtAu_gen_output0_spg_200_200_struct_000103_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Se_gen_output0_spg_180_180_struct_000061_spg180_relaxed.cif,0.00089395046,-4.2615824645375815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Se_gen_output0_spg_180_180_struct_000061_spg180_relaxed.cif,-0.18851875,Se_gen_output0_spg_180_180_struct_000061_spg180,4.0,0.0
CrystalFormer-alex20,formula_ScB2Ru3_gen_output0_spg_191_191_struct_000142_spg191_relaxed.cif,-0.00057037175,-1.1648806662869349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScB2Ru3_gen_output0_spg_191_191_struct_000142_spg191_relaxed.cif,-0.4954018,ScB2Ru3_gen_output0_spg_191_191_struct_000142_spg191,7.333333333333333,5.734883511361751
CrystalFormer-alex20,formula_Si_gen_output0_spg_142_142_struct_000001_spg142_relaxed.cif,0.0003395751,-1.1695645889144584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Si_gen_output0_spg_142_142_struct_000001_spg142_relaxed.cif,0.25878903,Si_gen_output0_spg_142_142_struct_000001_spg142,6.0,0.0
CrystalFormer-alex20,formula_Sm5Y2Tm_gen_output0_spg_55_55_struct_000004_spg55_relaxed.cif,-0.0004695505,-0.4589293443358568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Y2Tm_gen_output0_spg_55_55_struct_000004_spg55_relaxed.cif,0.018307656,Sm5Y2Tm_gen_output0_spg_55_55_struct_000004_spg55,12.0,0.0
CrystalFormer-alex20,formula_Sc2InNi_gen_output0_spg_160_160_struct_000198_spg160_relaxed.cif,-0.00052819774,-1.8969646706955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2InNi_gen_output0_spg_160_160_struct_000198_spg160_relaxed.cif,-0.31313998,Sc2InNi_gen_output0_spg_160_160_struct_000198_spg160,8.0,0.0
CrystalFormer-alex20,formula_Sm2Ag7Rh2_gen_output2_spg_12_12_struct_000096_spg12_relaxed.cif,0.00039803982,-1.4848255779342483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Ag7Rh2_gen_output2_spg_12_12_struct_000096_spg12_relaxed.cif,-0.2176753,Sm2Ag7Rh2_gen_output2_spg_12_12_struct_000096_spg12,4.7272727272727275,0.9620913858416694
CrystalFormer-alex20,formula_Sc5(CdAu)2_gen_output0_spg_64_64_struct_000052_spg64_relaxed.cif,-0.0008295439,-0.744382128387443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5(CdAu)2_gen_output0_spg_64_64_struct_000052_spg64_relaxed.cif,-0.5149074,Sc5(CdAu)2_gen_output0_spg_64_64_struct_000052_spg64,6.444444444444445,1.4989708403591155
CrystalFormer-alex20,formula_ScAlHPb_gen_output0_spg_8_8_struct_000061_spg8_relaxed.cif,0.00016389787,-2.481470460098014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAlHPb_gen_output0_spg_8_8_struct_000061_spg8_relaxed.cif,-0.37629765,ScAlHPb_gen_output0_spg_8_8_struct_000061_spg8,5.25,2.48746859276655
CrystalFormer-alex20,formula_Sm3Ag(BO3)4_gen_output0_spg_155_155_struct_000120_spg155_relaxed.cif,1.0035863,-2.1747255696508816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Ag(BO3)4_gen_output0_spg_155_155_struct_000120_spg155_relaxed.cif,-3.002472,Sm3Ag(BO3)4_gen_output0_spg_155_155_struct_000120_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Sm3CdTc_gen_output0_spg_69_69_struct_000029_spg69_relaxed.cif,0.0002140738,4.433720287728361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3CdTc_gen_output0_spg_69_69_struct_000029_spg69_relaxed.cif,-0.09810505,Sm3CdTc_gen_output0_spg_69_69_struct_000029_spg69,3.8,2.7129319932501073
CrystalFormer-alex20,formula_ScInO3_gen_output1_spg_227_227_struct_000079_spg227_relaxed.cif,0.99812603,-4.790635382246534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScInO3_gen_output1_spg_227_227_struct_000079_spg227_relaxed.cif,-2.858844,ScInO3_gen_output1_spg_227_227_struct_000079_spg227,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Sc2Hg_gen_output0_spg_28_28_struct_000000_spg28_relaxed.cif,-0.0018368252,-3.12475999483506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Hg_gen_output0_spg_28_28_struct_000000_spg28_relaxed.cif,-0.2651677,Sc2Hg_gen_output0_spg_28_28_struct_000000_spg28,4.666666666666667,2.8674417556808756
CrystalFormer-alex20,formula_Sm3GeI3_gen_output2_spg_11_11_struct_000030_spg11_relaxed.cif,-5.4035336e-05,-6.2586041454974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3GeI3_gen_output2_spg_11_11_struct_000030_spg11_relaxed.cif,-1.3375448,Sm3GeI3_gen_output2_spg_11_11_struct_000030_spg11,3.4285714285714284,1.5907898179514348
CrystalFormer-alex20,formula_Sc5InCu2_gen_output0_spg_140_140_struct_000041_spg140_relaxed.cif,0.00014196336,-1.4939433106644868e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5InCu2_gen_output0_spg_140_140_struct_000041_spg140_relaxed.cif,-0.27622813,Sc5InCu2_gen_output0_spg_140_140_struct_000041_spg140,5.5,3.0
CrystalFormer-alex20,formula_Sm3Sb4Rh3_gen_output0_spg_220_220_struct_000003_spg220_relaxed.cif,0.0007269792,-1.5753900599036054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Sb4Rh3_gen_output0_spg_220_220_struct_000003_spg220_relaxed.cif,-1.0078719,Sm3Sb4Rh3_gen_output0_spg_220_220_struct_000003_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_Sm4AgPd3_gen_output0_spg_25_25_struct_000012_spg25_relaxed.cif,-0.0006118193,-6.506456794398538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4AgPd3_gen_output0_spg_25_25_struct_000012_spg25_relaxed.cif,-0.6922482,Sm4AgPd3_gen_output0_spg_25_25_struct_000012_spg25,8.0,1.0
CrystalFormer-alex20,formula_Sm5(InGe)2_gen_output0_spg_64_64_struct_000011_spg64_relaxed.cif,0.0003689304,-0.317614164325094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5(InGe)2_gen_output0_spg_64_64_struct_000011_spg64_relaxed.cif,-0.6313576,Sm5(InGe)2_gen_output0_spg_64_64_struct_000011_spg64,4.888888888888889,2.23330569358242
CrystalFormer-alex20,formula_SiTeF_gen_output0_spg_8_8_struct_000058_spg8_relaxed.cif,0.013546845,-0.7185202060503231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiTeF_gen_output0_spg_8_8_struct_000058_spg8_relaxed.cif,-1.3528553,SiTeF_gen_output0_spg_8_8_struct_000058_spg8,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Sc3Ga3CoNi2_gen_output0_spg_189_189_struct_000063_spg189_relaxed.cif,-0.0018892288,-1.3254108966358489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Ga3CoNi2_gen_output0_spg_189_189_struct_000063_spg189_relaxed.cif,-0.61297214,Sc3Ga3CoNi2_gen_output0_spg_189_189_struct_000063_spg189,7.666666666666667,2.9814239699997196
CrystalFormer-alex20,formula_Sm3HoCu2_gen_output0_spg_26_26_struct_000028_spg26_relaxed.cif,0.00016501918,-0.0039741006665438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3HoCu2_gen_output0_spg_26_26_struct_000028_spg26_relaxed.cif,-0.10805158,Sm3HoCu2_gen_output0_spg_26_26_struct_000028_spg26,4.0,1.8257418583505538
CrystalFormer-alex20,formula_ScNiBr_gen_output1_spg_164_164_struct_000023_spg164_relaxed.cif,-0.00063877925,-1.1536010704048497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScNiBr_gen_output1_spg_164_164_struct_000023_spg164_relaxed.cif,-1.2385025,ScNiBr_gen_output1_spg_164_164_struct_000023_spg164,5.0,2.8284271247461903
CrystalFormer-alex20,formula_SeO_gen_output0_spg_61_61_struct_000005_spg61_relaxed.cif,1.0002983,-0.5465227653095954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SeO_gen_output0_spg_61_61_struct_000005_spg61_relaxed.cif,-0.7288482,SeO_gen_output0_spg_61_61_struct_000005_spg61,1.0,0.0
CrystalFormer-alex20,formula_Sc3Pt2Au3_gen_output4_spg_189_189_struct_000027_spg189_relaxed.cif,0.00036052242,-1.354579606331425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Pt2Au3_gen_output4_spg_189_189_struct_000027_spg189_relaxed.cif,-0.991943,Sc3Pt2Au3_gen_output4_spg_189_189_struct_000027_spg189,8.25,0.4330127018922193
CrystalFormer-alex20,formula_ScH2Pd3_gen_output0_spg_224_224_struct_000000_spg224_relaxed.cif,-0.0025168732,-24.47601768672028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScH2Pd3_gen_output0_spg_224_224_struct_000000_spg224_relaxed.cif,0.12960693,ScH2Pd3_gen_output0_spg_224_224_struct_000000_spg224,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sm3AsSN_gen_output0_spg_11_11_struct_000230_spg11_relaxed.cif,1.0003759,-7.06506790924946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3AsSN_gen_output0_spg_11_11_struct_000230_spg11_relaxed.cif,-1.7419323,Sm3AsSN_gen_output0_spg_11_11_struct_000230_spg11,3.6666666666666665,1.3743685418725535
CrystalFormer-alex20,formula_Sm5Cu2Pt_gen_output0_spg_140_140_struct_000042_spg140_relaxed.cif,-0.00031214952,-1.0179395649524681e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Cu2Pt_gen_output0_spg_140_140_struct_000042_spg140_relaxed.cif,-0.39870167,Sm5Cu2Pt_gen_output0_spg_140_140_struct_000042_spg140,4.75,2.384848003542364
CrystalFormer-alex20,formula_Sm2YCu6_gen_output1_spg_191_191_struct_000003_spg191_relaxed.cif,0.00020724535,-0.8676623320181318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2YCu6_gen_output1_spg_191_191_struct_000003_spg191_relaxed.cif,-0.23437035,Sm2YCu6_gen_output1_spg_191_191_struct_000003_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Sm4ZnPd3_gen_output1_spg_25_25_struct_000009_spg25_relaxed.cif,-3.8184226e-05,-0.0260191888629158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4ZnPd3_gen_output1_spg_25_25_struct_000009_spg25_relaxed.cif,-0.71083796,Sm4ZnPd3_gen_output1_spg_25_25_struct_000009_spg25,7.875,0.9270248108869579
CrystalFormer-alex20,formula_Sm2AsSe_gen_output0_spg_59_59_struct_000005_spg59_relaxed.cif,-0.0011243112,-1.0160199853149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2AsSe_gen_output0_spg_59_59_struct_000005_spg59_relaxed.cif,-1.8068,Sm2AsSe_gen_output0_spg_59_59_struct_000005_spg59,6.0,0.0
CrystalFormer-alex20,formula_Sm6PtRh5_gen_output0_spg_162_162_struct_000104_spg162_relaxed.cif,-0.0010900758,-8.141669431291968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm6PtRh5_gen_output0_spg_162_162_struct_000104_spg162_relaxed.cif,-0.776785,Sm6PtRh5_gen_output0_spg_162_162_struct_000104_spg162,7.0,1.0
CrystalFormer-alex20,formula_Sc2PtAu4_gen_output2_spg_71_71_struct_000091_spg71_relaxed.cif,0.00071329623,-1.1932590392187072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2PtAu4_gen_output2_spg_71_71_struct_000091_spg71_relaxed.cif,-0.6101843,Sc2PtAu4_gen_output2_spg_71_71_struct_000091_spg71,7.428571428571429,1.8405855323893037
CrystalFormer-alex20,formula_Sc3Sn4Pd3_gen_output0_spg_220_220_struct_000074_spg220_relaxed.cif,0.0010513738,-0.3272505238021092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Sn4Pd3_gen_output0_spg_220_220_struct_000074_spg220_relaxed.cif,-0.78165925,Sc3Sn4Pd3_gen_output0_spg_220_220_struct_000074_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_ScAlNiH6Rh_gen_output0_spg_1_1_struct_000154_spg1_relaxed.cif,-0.0004124008,-0.1180016825287689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAlNiH6Rh_gen_output0_spg_1_1_struct_000154_spg1_relaxed.cif,-0.46519387,ScAlNiH6Rh_gen_output0_spg_1_1_struct_000154_spg1,2.2,1.077032961426901
CrystalFormer-alex20,formula_ScAl3(BO3)4_gen_output0_spg_155_155_struct_000033_spg155_relaxed.cif,1.0007191,-0.0465892927094485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl3(BO3)4_gen_output0_spg_155_155_struct_000033_spg155_relaxed.cif,-3.2594855,ScAl3(BO3)4_gen_output0_spg_155_155_struct_000033_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_SiNi2_gen_output0_spg_60_60_struct_000013_spg60_relaxed.cif,0.0003178902,-2.153447669498785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiNi2_gen_output0_spg_60_60_struct_000013_spg60_relaxed.cif,-0.39246446,SiNi2_gen_output0_spg_60_60_struct_000013_spg60,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_ScTlS2_gen_output3_spg_194_194_struct_000035_spg194_relaxed.cif,1.0003833,-0.5757524024223244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScTlS2_gen_output3_spg_194_194_struct_000035_spg194_relaxed.cif,-1.7018921,ScTlS2_gen_output3_spg_194_194_struct_000035_spg194,4.5,1.5
CrystalFormer-alex20,formula_Sm5Cu2Ag_gen_output3_spg_140_140_struct_000029_spg140_relaxed.cif,0.001089599,-0.2861324857245499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Cu2Ag_gen_output3_spg_140_140_struct_000029_spg140_relaxed.cif,-0.16758893,Sm5Cu2Ag_gen_output3_spg_140_140_struct_000029_spg140,5.75,2.947456530637899
CrystalFormer-alex20,formula_Sc6CrSb2_gen_output0_spg_189_189_struct_000011_spg189_relaxed.cif,0.000637535,-5.916433149495981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6CrSb2_gen_output0_spg_189_189_struct_000011_spg189_relaxed.cif,-0.5810901,Sc6CrSb2_gen_output0_spg_189_189_struct_000011_spg189,6.333333333333333,3.197221015541813
CrystalFormer-alex20,formula_Sc3AlH_gen_output0_spg_176_176_struct_000186_spg176_relaxed.cif,-0.0007250197,-18.058036043673585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3AlH_gen_output0_spg_176_176_struct_000186_spg176_relaxed.cif,-0.32710087,Sc3AlH_gen_output0_spg_176_176_struct_000186_spg176,2.8,2.7129319932501077
CrystalFormer-alex20,formula_Sc4Al3_gen_output0_spg_70_70_struct_000074_spg70_relaxed.cif,0.00064919516,-1.812418487955549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4Al3_gen_output0_spg_70_70_struct_000074_spg70_relaxed.cif,-0.3314013,Sc4Al3_gen_output0_spg_70_70_struct_000074_spg70,2.2857142857142856,0.880630571852711
CrystalFormer-alex20,formula_Sc2AlRh_gen_output2_spg_194_194_struct_000075_spg194_relaxed.cif,0.0002406016,-3.79150370490836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2AlRh_gen_output2_spg_194_194_struct_000075_spg194_relaxed.cif,-0.7826741,Sc2AlRh_gen_output2_spg_194_194_struct_000075_spg194,7.5,3.570714214271425
CrystalFormer-alex20,formula_Sm2Ho3Er7_gen_output0_spg_10_10_struct_000203_spg10_relaxed.cif,-0.0007574558,-5.658602557933346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Ho3Er7_gen_output0_spg_10_10_struct_000203_spg10_relaxed.cif,0.0538366,Sm2Ho3Er7_gen_output0_spg_10_10_struct_000203_spg10,7.833333333333333,3.6016971308290517
CrystalFormer-alex20,formula_Sc5(TlGe)2_gen_output0_spg_64_64_struct_000036_spg64_relaxed.cif,-0.0011741072,-2.104966855095865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5(TlGe)2_gen_output0_spg_64_64_struct_000036_spg64_relaxed.cif,-0.59559965,Sc5(TlGe)2_gen_output0_spg_64_64_struct_000036_spg64,4.444444444444445,0.8314794192830981
CrystalFormer-alex20,formula_Sc2MnSe4_gen_output0_spg_122_122_struct_000017_spg122_relaxed.cif,0.00414519,-1.6397724850734423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2MnSe4_gen_output0_spg_122_122_struct_000017_spg122_relaxed.cif,-1.4984858,Sc2MnSe4_gen_output0_spg_122_122_struct_000017_spg122,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_ScBRu3_gen_output2_spg_221_221_struct_000035_spg221_relaxed.cif,-0.0011353008,-2.2948480436296801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScBRu3_gen_output2_spg_221_221_struct_000035_spg221_relaxed.cif,-0.5128057,ScBRu3_gen_output2_spg_221_221_struct_000035_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Sm2(GaTe)3_gen_output0_spg_47_47_struct_000071_spg47_relaxed.cif,5.6661665e-06,-1.4464435845088053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2(GaTe)3_gen_output0_spg_47_47_struct_000071_spg47_relaxed.cif,-0.64552844,Sm2(GaTe)3_gen_output0_spg_47_47_struct_000071_spg47,6.5,2.7838821814150108
CrystalFormer-alex20,formula_Sc2PtAu5_gen_output0_spg_139_139_struct_000181_spg139_relaxed.cif,0.0013229102,-0.451543619831862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2PtAu5_gen_output0_spg_139_139_struct_000181_spg139_relaxed.cif,-0.70295596,Sc2PtAu5_gen_output0_spg_139_139_struct_000181_spg139,12.0,0.0
CrystalFormer-alex20,formula_Sc5Al3_gen_output0_spg_47_47_struct_000041_spg47_relaxed.cif,-0.0004837662,-1.745921055616215e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5Al3_gen_output0_spg_47_47_struct_000041_spg47_relaxed.cif,-0.3889727,Sc5Al3_gen_output0_spg_47_47_struct_000041_spg47,12.0,0.0
CrystalFormer-alex20,formula_Sm(CoB)2_gen_output1_spg_70_70_struct_000009_spg70_relaxed.cif,-0.0016098246,-4.0247748003888443e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(CoB)2_gen_output1_spg_70_70_struct_000009_spg70_relaxed.cif,-0.49178734,Sm(CoB)2_gen_output1_spg_70_70_struct_000009_spg70,6.0,4.0
CrystalFormer-alex20,formula_ScSe2_gen_output0_spg_84_84_struct_000010_spg84_relaxed.cif,0.99844325,-2.0754139123426407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScSe2_gen_output0_spg_84_84_struct_000010_spg84_relaxed.cif,-1.6056831,ScSe2_gen_output0_spg_84_84_struct_000010_spg84,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Sm4DyEr3_gen_output1_spg_31_31_struct_000000_spg31_relaxed.cif,-0.0005819537,-0.3141637338005633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4DyEr3_gen_output1_spg_31_31_struct_000000_spg31_relaxed.cif,0.017225638,Sm4DyEr3_gen_output1_spg_31_31_struct_000000_spg31,12.0,0.0
CrystalFormer-alex20,formula_Sc3PtAu4_gen_output5_spg_221_221_struct_000097_spg221_relaxed.cif,-1.4856458e-05,-2.463430847568667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3PtAu4_gen_output5_spg_221_221_struct_000097_spg221_relaxed.cif,-0.2608486,Sc3PtAu4_gen_output5_spg_221_221_struct_000097_spg221,6.0,0.0
CrystalFormer-alex20,formula_Sm5(RuAu)2_gen_output0_spg_64_64_struct_000012_spg64_relaxed.cif,0.00033043325,-0.2575834230522333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5(RuAu)2_gen_output0_spg_64_64_struct_000012_spg64_relaxed.cif,-0.49317446,Sm5(RuAu)2_gen_output0_spg_64_64_struct_000012_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Sm2CdHg_gen_output3_spg_123_123_struct_000052_spg123_relaxed.cif,-0.0016060732,-6.191340307195824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2CdHg_gen_output3_spg_123_123_struct_000052_spg123_relaxed.cif,-0.37816173,Sm2CdHg_gen_output3_spg_123_123_struct_000052_spg123,8.0,0.0
CrystalFormer-alex20,formula_SiRu2W_gen_output45_spg_225_225_struct_000055_spg225_relaxed.cif,-0.00070556253,-4.295635874427183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiRu2W_gen_output45_spg_225_225_struct_000055_spg225_relaxed.cif,-0.30918005,SiRu2W_gen_output45_spg_225_225_struct_000055_spg225,8.0,0.0
CrystalFormer-alex20,formula_Sm5Ni6Rh_gen_output0_spg_71_71_struct_000033_spg71_relaxed.cif,-0.00086629763,-2.194497849948581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Ni6Rh_gen_output0_spg_71_71_struct_000033_spg71_relaxed.cif,-0.262793,Sm5Ni6Rh_gen_output0_spg_71_71_struct_000033_spg71,7.833333333333333,1.3437096247164249
CrystalFormer-alex20,formula_Sm2Er2Sc4In_gen_output0_spg_12_12_struct_000177_spg12_relaxed.cif,-0.001034677,8.38459117593069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Er2Sc4In_gen_output0_spg_12_12_struct_000177_spg12_relaxed.cif,-0.06617784,Sm2Er2Sc4In_gen_output0_spg_12_12_struct_000177_spg12,11.333333333333334,0.4714045207910317
CrystalFormer-alex20,formula_Sm2Rh_gen_output0_spg_58_58_struct_000032_spg58_relaxed.cif,-0.0007487312,-5.2794588049549626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Rh_gen_output0_spg_58_58_struct_000032_spg58_relaxed.cif,-0.5656514,Sm2Rh_gen_output0_spg_58_58_struct_000032_spg58,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Sc3Zn2Rh3_gen_output1_spg_193_193_struct_000033_spg193_relaxed.cif,-0.0002605915,-1.1665902753943069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Zn2Rh3_gen_output1_spg_193_193_struct_000033_spg193_relaxed.cif,-0.77958083,Sc3Zn2Rh3_gen_output1_spg_193_193_struct_000033_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Sc2AlIr3_gen_output4_spg_65_65_struct_000000_spg65_relaxed.cif,0.0007351041,-2.0952916640514178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2AlIr3_gen_output4_spg_65_65_struct_000000_spg65_relaxed.cif,-1.0057112,Sc2AlIr3_gen_output4_spg_65_65_struct_000000_spg65,8.0,0.0
CrystalFormer-alex20,formula_Sm(AuO3)2_gen_output0_spg_162_162_struct_000087_spg162_relaxed.cif,0.9972849,5.070388592963552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(AuO3)2_gen_output0_spg_162_162_struct_000087_spg162_relaxed.cif,-1.3328673,Sm(AuO3)2_gen_output0_spg_162_162_struct_000087_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_ScAl3_gen_output16_spg_62_62_struct_000067_spg62_relaxed.cif,0.00079868734,-2.464323017301872e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl3_gen_output16_spg_62_62_struct_000067_spg62_relaxed.cif,-0.40495276,ScAl3_gen_output16_spg_62_62_struct_000067_spg62,8.0,1.5811388300841898
CrystalFormer-alex20,formula_Sc4InBi2_gen_output2_spg_15_15_struct_000093_spg15_relaxed.cif,0.0001536645,-0.0173274122142122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4InBi2_gen_output2_spg_15_15_struct_000093_spg15_relaxed.cif,-1.3842431,Sc4InBi2_gen_output2_spg_15_15_struct_000093_spg15,2.857142857142857,1.355261854357877
CrystalFormer-alex20,formula_Sc6CdPd_gen_output0_spg_200_200_struct_000088_spg200_relaxed.cif,-0.0013492778,-2.719667285544102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6CdPd_gen_output0_spg_200_200_struct_000088_spg200_relaxed.cif,-0.30476436,Sc6CdPd_gen_output0_spg_200_200_struct_000088_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Sc5InHg3_gen_output2_spg_193_193_struct_000069_spg193_relaxed.cif,-0.0015335456,-0.5241945679798699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5InHg3_gen_output2_spg_193_193_struct_000069_spg193_relaxed.cif,-0.38523555,Sc5InHg3_gen_output2_spg_193_193_struct_000069_spg193,6.666666666666667,4.189935029992179
CrystalFormer-alex20,formula_Sm2AgRh2_gen_output3_spg_71_71_struct_000067_spg71_relaxed.cif,-0.00029818714,-1.179746023791109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2AgRh2_gen_output3_spg_71_71_struct_000067_spg71_relaxed.cif,-0.6077039,Sm2AgRh2_gen_output3_spg_71_71_struct_000067_spg71,4.4,1.3564659966250536
CrystalFormer-alex20,formula_Sm4HgTe2As_gen_output0_spg_10_10_struct_000056_spg10_relaxed.cif,9.755418e-05,-7.832908134254379e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4HgTe2As_gen_output0_spg_10_10_struct_000056_spg10_relaxed.cif,-1.300052,Sm4HgTe2As_gen_output0_spg_10_10_struct_000056_spg10,6.0,0.0
CrystalFormer-alex20,formula_Sc3(GaCo)4_gen_output0_spg_217_217_struct_000007_spg217_relaxed.cif,-0.0007690415,-0.845815077925651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3(GaCo)4_gen_output0_spg_217_217_struct_000007_spg217_relaxed.cif,-0.48830044,Sc3(GaCo)4_gen_output0_spg_217_217_struct_000007_spg217,6.181818181818182,1.695887100561603
CrystalFormer-alex20,formula_Sc2Zn4GaPt3_gen_output0_spg_36_36_struct_000052_spg36_relaxed.cif,-0.00057722256,-0.9538955503420512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Zn4GaPt3_gen_output0_spg_36_36_struct_000052_spg36_relaxed.cif,-0.7591586,Sc2Zn4GaPt3_gen_output0_spg_36_36_struct_000052_spg36,6.0,2.280350850198276
CrystalFormer-alex20,formula_Sm(CdAu)6_gen_output3_spg_71_71_struct_000023_spg71_relaxed.cif,-0.00085721165,-1.0496655271038189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(CdAu)6_gen_output3_spg_71_71_struct_000023_spg71_relaxed.cif,-0.28330356,Sm(CdAu)6_gen_output3_spg_71_71_struct_000023_spg71,8.923076923076923,1.5913969896597846
CrystalFormer-alex20,formula_ScGaHgPb_gen_output0_spg_47_47_struct_000082_spg47_relaxed.cif,-0.0015049502,-0.5554531229085568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScGaHgPb_gen_output0_spg_47_47_struct_000082_spg47_relaxed.cif,-0.26330525,ScGaHgPb_gen_output0_spg_47_47_struct_000082_spg47,12.0,0.0
CrystalFormer-alex20,formula_Sm3Sc3In_gen_output0_spg_176_176_struct_000171_spg176_relaxed.cif,-0.0010093302,2.458944673823989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Sc3In_gen_output0_spg_176_176_struct_000171_spg176_relaxed.cif,-0.0938912,Sm3Sc3In_gen_output0_spg_176_176_struct_000171_spg176,11.142857142857142,0.9897433186107868
CrystalFormer-alex20,formula_ScAl14Pb_gen_output3_spg_38_38_struct_000027_spg38_relaxed.cif,0.00017098337,-1.20235357084164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl14Pb_gen_output3_spg_38_38_struct_000027_spg38_relaxed.cif,-0.092247,ScAl14Pb_gen_output3_spg_38_38_struct_000027_spg38,12.0,0.0
CrystalFormer-alex20,formula_Sm5(CoAu)2_gen_output0_spg_64_64_struct_000004_spg64_relaxed.cif,-0.0008375868,-0.8728434564271559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5(CoAu)2_gen_output0_spg_64_64_struct_000004_spg64_relaxed.cif,-0.4262134,Sm5(CoAu)2_gen_output0_spg_64_64_struct_000004_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Sm3PdAu3_gen_output1_spg_44_44_struct_000011_spg44_relaxed.cif,-6.5203756e-05,-0.3545769175676744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3PdAu3_gen_output1_spg_44_44_struct_000011_spg44_relaxed.cif,-0.8354063,Sm3PdAu3_gen_output1_spg_44_44_struct_000011_spg44,6.285714285714286,2.312344865176949
CrystalFormer-alex20,formula_Sm4As6Rh7_gen_output0_spg_229_229_struct_000023_spg229_relaxed.cif,-0.0010320768,-1.6871887843681677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4As6Rh7_gen_output0_spg_229_229_struct_000023_spg229_relaxed.cif,-0.96868944,Sm4As6Rh7_gen_output0_spg_229_229_struct_000023_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_ScInIr2_gen_output0_spg_51_51_struct_000058_spg51_relaxed.cif,0.0005937442,-1.3508634062265226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScInIr2_gen_output0_spg_51_51_struct_000058_spg51_relaxed.cif,-0.60588634,ScInIr2_gen_output0_spg_51_51_struct_000058_spg51,5.5,2.29128784747792
CrystalFormer-alex20,formula_Sm2SiO9_gen_output0_spg_36_36_struct_000096_spg36_relaxed.cif,0.005895961,-5.812833451225673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2SiO9_gen_output0_spg_36_36_struct_000096_spg36_relaxed.cif,-2.1247287,Sm2SiO9_gen_output0_spg_36_36_struct_000096_spg36,1.75,1.1636866703140785
CrystalFormer-alex20,formula_Sm3Au_gen_output2_spg_62_62_struct_000032_spg62_relaxed.cif,0.00065368786,-2.5953860397709425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Au_gen_output2_spg_62_62_struct_000032_spg62_relaxed.cif,-0.4031207,Sm3Au_gen_output2_spg_62_62_struct_000032_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Sm4TlInO_gen_output1_spg_63_63_struct_000034_spg63_relaxed.cif,-0.0018357635,-4.239605929599275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4TlInO_gen_output1_spg_63_63_struct_000034_spg63_relaxed.cif,-1.164884,Sm4TlInO_gen_output1_spg_63_63_struct_000034_spg63,4.714285714285714,3.057276365576099
CrystalFormer-alex20,formula_Sm2ThCd5_gen_output0_spg_107_107_struct_000048_spg107_relaxed.cif,-0.0006050542,-0.0202136132369636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2ThCd5_gen_output0_spg_107_107_struct_000048_spg107_relaxed.cif,-0.28996155,Sm2ThCd5_gen_output0_spg_107_107_struct_000048_spg107,11.25,1.299038105676658
CrystalFormer-alex20,formula_Sm(AuSe4)2_gen_output0_spg_97_97_struct_000033_spg97_relaxed.cif,-0.0016550571,-4.012571076660373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(AuSe4)2_gen_output0_spg_97_97_struct_000033_spg97_relaxed.cif,-0.78949666,Sm(AuSe4)2_gen_output0_spg_97_97_struct_000033_spg97,2.5454545454545454,2.01646118298353
CrystalFormer-alex20,formula_SiSbS3_gen_output0_spg_4_4_struct_000047_spg4_relaxed.cif,0.99804187,-1.8382925226820552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiSbS3_gen_output0_spg_4_4_struct_000047_spg4_relaxed.cif,-0.699376,SiSbS3_gen_output0_spg_4_4_struct_000047_spg4,2.2,0.7483314773547882
CrystalFormer-alex20,formula_Sm5Tl3Rh_gen_output1_spg_193_193_struct_000066_spg193_relaxed.cif,-0.0002573505,-0.8157265041520008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Tl3Rh_gen_output1_spg_193_193_struct_000066_spg193_relaxed.cif,-0.43307126,Sm5Tl3Rh_gen_output1_spg_193_193_struct_000066_spg193,5.444444444444445,2.4993826398226653
CrystalFormer-alex20,formula_Sc3AlO6_gen_output0_spg_146_146_struct_000013_spg146_relaxed.cif,1.0002942,-0.034931301627052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3AlO6_gen_output0_spg_146_146_struct_000013_spg146_relaxed.cif,-3.80928,Sc3AlO6_gen_output0_spg_146_146_struct_000013_spg146,3.9,1.7578395831246945
CrystalFormer-alex20,formula_Sc2Al_gen_output0_spg_136_136_struct_000148_spg136_relaxed.cif,-0.0002335608,-2.432490273915727e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Al_gen_output0_spg_136_136_struct_000148_spg136_relaxed.cif,-0.3541456,Sc2Al_gen_output0_spg_136_136_struct_000148_spg136,11.11111111111111,1.3698697784375504
CrystalFormer-alex20,formula_Sm2YTm_gen_output0_spg_160_160_struct_000147_spg160_relaxed.cif,-0.0002571121,-0.4737488644355286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2YTm_gen_output0_spg_160_160_struct_000147_spg160_relaxed.cif,0.020351648,Sm2YTm_gen_output0_spg_160_160_struct_000147_spg160,12.0,0.0
CrystalFormer-alex20,formula_Sm(DyEr3)2_gen_output0_spg_136_136_struct_000101_spg136_relaxed.cif,-0.0007049851,-0.4551878904418528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(DyEr3)2_gen_output0_spg_136_136_struct_000101_spg136_relaxed.cif,0.012256876,Sm(DyEr3)2_gen_output0_spg_136_136_struct_000101_spg136,12.0,0.0
CrystalFormer-alex20,formula_ScSnAu6_gen_output0_spg_200_200_struct_000091_spg200_relaxed.cif,0.002077859,-0.9268419284479577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScSnAu6_gen_output0_spg_200_200_struct_000091_spg200_relaxed.cif,-0.34047014,ScSnAu6_gen_output0_spg_200_200_struct_000091_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Sm2HfPdS5_gen_output0_spg_36_36_struct_000013_spg36_relaxed.cif,0.008686513,-0.0517826305287647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2HfPdS5_gen_output0_spg_36_36_struct_000013_spg36_relaxed.cif,-1.9711121,Sm2HfPdS5_gen_output0_spg_36_36_struct_000013_spg36,3.888888888888889,2.23330569358242
CrystalFormer-alex20,formula_Sm2ThTaN5_gen_output1_spg_36_36_struct_000020_spg36_relaxed.cif,1.0004053,-0.0293428204313554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2ThTaN5_gen_output1_spg_36_36_struct_000020_spg36_relaxed.cif,-1.5786033,Sm2ThTaN5_gen_output1_spg_36_36_struct_000020_spg36,3.0,1.699673171197595
CrystalFormer-alex20,formula_Sc4In5Ir_gen_output0_spg_58_58_struct_000085_spg58_relaxed.cif,0.00015264377,-0.4927245360481163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4In5Ir_gen_output0_spg_58_58_struct_000085_spg58_relaxed.cif,-0.54627097,Sc4In5Ir_gen_output0_spg_58_58_struct_000085_spg58,5.8,3.789459064299283
CrystalFormer-alex20,formula_Sc3Al3CuAu2_gen_output1_spg_189_189_struct_000041_spg189_relaxed.cif,-0.00012419745,-1.1668316346188689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Al3CuAu2_gen_output1_spg_189_189_struct_000041_spg189_relaxed.cif,-0.67845595,Sc3Al3CuAu2_gen_output1_spg_189_189_struct_000041_spg189,7.666666666666667,2.9814239699997196
CrystalFormer-alex20,formula_Sc5Ga2Hg_gen_output1_spg_140_140_struct_000028_spg140_relaxed.cif,-0.0009886846,-2.1480038232162805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc5Ga2Hg_gen_output1_spg_140_140_struct_000028_spg140_relaxed.cif,-0.47735718,Sc5Ga2Hg_gen_output1_spg_140_140_struct_000028_spg140,6.5,2.23606797749979
CrystalFormer-alex20,formula_ScPaAs2_gen_output0_spg_141_141_struct_000110_spg141_relaxed.cif,-0.0015935339,-1.338004129110667e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScPaAs2_gen_output0_spg_141_141_struct_000110_spg141_relaxed.cif,-1.1907401,ScPaAs2_gen_output0_spg_141_141_struct_000110_spg141,6.0,0.0
CrystalFormer-alex20,formula_Sc3Ni2Sb3_gen_output3_spg_63_63_struct_000036_spg63_relaxed.cif,-0.0011275858,-1.3767564618768657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Ni2Sb3_gen_output3_spg_63_63_struct_000036_spg63_relaxed.cif,-0.84034324,Sc3Ni2Sb3_gen_output3_spg_63_63_struct_000036_spg63,5.375,2.8695600708122493
CrystalFormer-alex20,formula_Sm3Er2In3_gen_output0_spg_47_47_struct_000046_spg47_relaxed.cif,-3.3773482e-05,-1.498090375875052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Er2In3_gen_output0_spg_47_47_struct_000046_spg47_relaxed.cif,-0.36695826,Sm3Er2In3_gen_output0_spg_47_47_struct_000046_spg47,12.0,0.0
CrystalFormer-alex20,formula_ScAl2Pb3_gen_output1_spg_11_11_struct_000059_spg11_relaxed.cif,-0.0005668178,-6.732208411646163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl2Pb3_gen_output1_spg_11_11_struct_000059_spg11_relaxed.cif,-0.15115632,ScAl2Pb3_gen_output1_spg_11_11_struct_000059_spg11,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Sc3Al_gen_output2_spg_107_107_struct_000038_spg107_relaxed.cif,-0.0006745197,-2.3470123420200617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Al_gen_output2_spg_107_107_struct_000038_spg107_relaxed.cif,-0.23822036,Sc3Al_gen_output2_spg_107_107_struct_000038_spg107,12.0,0.0
CrystalFormer-alex20,formula_Sm3Y3Tm_gen_output0_spg_176_176_struct_000130_spg176_relaxed.cif,-0.00027219206,-0.4672351559616315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Y3Tm_gen_output0_spg_176_176_struct_000130_spg176_relaxed.cif,0.01753658,Sm3Y3Tm_gen_output0_spg_176_176_struct_000130_spg176,12.0,0.0
CrystalFormer-alex20,formula_Sm(Zn2Pd)2_gen_output2_spg_136_136_struct_000016_spg136_relaxed.cif,-0.00026421994,-1.2613238710221658e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(Zn2Pd)2_gen_output2_spg_136_136_struct_000016_spg136_relaxed.cif,-0.5364884,Sm(Zn2Pd)2_gen_output2_spg_136_136_struct_000016_spg136,8.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_ScB_gen_output0_spg_205_205_struct_000046_spg205_relaxed.cif,-0.00019527599,-0.9160709039355897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScB_gen_output0_spg_205_205_struct_000046_spg205_relaxed.cif,-0.43401936,ScB_gen_output0_spg_205_205_struct_000046_spg205,2.5,1.5
CrystalFormer-alex20,formula_Sm(BOs)4_gen_output0_spg_86_86_struct_000000_spg86_relaxed.cif,0.00020336732,8.327264785479011e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(BOs)4_gen_output0_spg_86_86_struct_000000_spg86_relaxed.cif,-0.39499038,Sm(BOs)4_gen_output0_spg_86_86_struct_000000_spg86,3.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Sm2Mg3Zn4_gen_output0_spg_64_64_struct_000045_spg64_relaxed.cif,-0.0023018979,-0.711841619803299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Mg3Zn4_gen_output0_spg_64_64_struct_000045_spg64_relaxed.cif,-0.28278747,Sm2Mg3Zn4_gen_output0_spg_64_64_struct_000045_spg64,7.333333333333333,0.9428090415820632
CrystalFormer-alex20,formula_Sm2AgHg8_gen_output3_spg_71_71_struct_000063_spg71_relaxed.cif,-0.0006057359,-0.499356505860338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2AgHg8_gen_output3_spg_71_71_struct_000063_spg71_relaxed.cif,-0.25091735,Sm2AgHg8_gen_output3_spg_71_71_struct_000063_spg71,6.7272727272727275,4.0919190672461445
CrystalFormer-alex20,formula_Sm2Ga5Ni4_gen_output0_spg_69_69_struct_000047_spg69_relaxed.cif,-0.0021480806,-1.720135790479743e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Ga5Ni4_gen_output0_spg_69_69_struct_000047_spg69_relaxed.cif,-0.5759444,Sm2Ga5Ni4_gen_output0_spg_69_69_struct_000047_spg69,6.181818181818182,2.2489667048823603
CrystalFormer-alex20,formula_ScCo3B_gen_output8_spg_221_221_struct_000066_spg221_relaxed.cif,-0.0013013147,1.3472430741199477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCo3B_gen_output8_spg_221_221_struct_000066_spg221_relaxed.cif,-0.47312057,ScCo3B_gen_output8_spg_221_221_struct_000066_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Sc2Mn_gen_output0_spg_136_136_struct_000184_spg136_relaxed.cif,-0.0018162988,-2.3500368829105227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Mn_gen_output0_spg_136_136_struct_000184_spg136_relaxed.cif,0.12547976,Sc2Mn_gen_output0_spg_136_136_struct_000184_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Sm3CoI_gen_output18_spg_12_12_struct_000072_spg12_relaxed.cif,7.010251e-05,-1.6033594173920611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3CoI_gen_output18_spg_12_12_struct_000072_spg12_relaxed.cif,-0.54503566,Sm3CoI_gen_output18_spg_12_12_struct_000072_spg12,2.8,2.4
CrystalFormer-alex20,formula_Sm4MgIn3_gen_output1_spg_25_25_struct_000028_spg25_relaxed.cif,-0.0004985966,-0.8352604621769152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4MgIn3_gen_output1_spg_25_25_struct_000028_spg25_relaxed.cif,-0.39139843,Sm4MgIn3_gen_output1_spg_25_25_struct_000028_spg25,6.375,2.394655507583502
CrystalFormer-alex20,formula_ScZnPt2_gen_output0_spg_25_25_struct_000072_spg25_relaxed.cif,-0.0016633682,-0.7665816308730541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScZnPt2_gen_output0_spg_25_25_struct_000072_spg25_relaxed.cif,-0.94671404,ScZnPt2_gen_output0_spg_25_25_struct_000072_spg25,12.0,0.0
CrystalFormer-alex20,formula_ScI_gen_output0_spg_138_138_struct_000007_spg138_relaxed.cif,-0.0023361817,-3.9112954651066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScI_gen_output0_spg_138_138_struct_000007_spg138_relaxed.cif,-0.8219563,ScI_gen_output0_spg_138_138_struct_000007_spg138,4.0,2.0
CrystalFormer-alex20,formula_Si3(GeN)2_gen_output0_spg_105_105_struct_000010_spg105_relaxed.cif,0.0018317103,-11.79579662763273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Si3(GeN)2_gen_output0_spg_105_105_struct_000010_spg105_relaxed.cif,0.25841925,Si3(GeN)2_gen_output0_spg_105_105_struct_000010_spg105,1.2857142857142858,0.45175395145262565
CrystalFormer-alex20,formula_Sm2Ni2Rh_gen_output3_spg_15_15_struct_000015_spg15_relaxed.cif,-0.00021147728,-1.2807749977390978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Ni2Rh_gen_output3_spg_15_15_struct_000015_spg15_relaxed.cif,-0.49029687,Sm2Ni2Rh_gen_output3_spg_15_15_struct_000015_spg15,5.2,1.4696938456699067
CrystalFormer-alex20,formula_Sc6AlSb2_gen_output4_spg_189_189_struct_000007_spg189_relaxed.cif,6.695464e-05,-6.176777929042239e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6AlSb2_gen_output4_spg_189_189_struct_000007_spg189_relaxed.cif,-0.6977284,Sc6AlSb2_gen_output4_spg_189_189_struct_000007_spg189,7.0,2.309401076758503
CrystalFormer-alex20,formula_Sm(AlNi)2_gen_output5_spg_139_139_struct_000043_spg139_relaxed.cif,-0.00032130256,-2.159097042079725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(AlNi)2_gen_output5_spg_139_139_struct_000043_spg139_relaxed.cif,-0.6151824,Sm(AlNi)2_gen_output5_spg_139_139_struct_000043_spg139,7.0,4.560701700396552
CrystalFormer-alex20,formula_Sm3Zn2Rh_gen_output3_spg_164_164_struct_000022_spg164_relaxed.cif,-0.0005958006,-1.0478780396029333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Zn2Rh_gen_output3_spg_164_164_struct_000022_spg164_relaxed.cif,-0.42623052,Sm3Zn2Rh_gen_output3_spg_164_164_struct_000022_spg164,8.0,0.0
CrystalFormer-alex20,formula_Sm3Sc3In2_gen_output2_spg_189_189_struct_000093_spg189_relaxed.cif,-0.00084427744,-0.3197690059277134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Sc3In2_gen_output2_spg_189_189_struct_000093_spg189_relaxed.cif,-0.2493131,Sm3Sc3In2_gen_output2_spg_189_189_struct_000093_spg189,8.25,0.4330127018922193
CrystalFormer-alex20,formula_Sm(CuAu5)2_gen_output0_spg_69_69_struct_000020_spg69_relaxed.cif,0.00075025856,-0.4461949398945241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(CuAu5)2_gen_output0_spg_69_69_struct_000020_spg69_relaxed.cif,-0.23858392,Sm(CuAu5)2_gen_output0_spg_69_69_struct_000020_spg69,8.307692307692308,1.7269187938956654
CrystalFormer-alex20,formula_Sc3B4PtO12_gen_output0_spg_155_155_struct_000013_spg155_relaxed.cif,1.0026602,-4.547105130109916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3B4PtO12_gen_output0_spg_155_155_struct_000013_spg155_relaxed.cif,-3.0134115,Sc3B4PtO12_gen_output0_spg_155_155_struct_000013_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Sc2Zn3Ga2Pt3_gen_output2_spg_36_36_struct_000019_spg36_relaxed.cif,-0.00052708015,-0.9158885460801306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Zn3Ga2Pt3_gen_output2_spg_36_36_struct_000019_spg36_relaxed.cif,-0.78929603,Sc2Zn3Ga2Pt3_gen_output2_spg_36_36_struct_000019_spg36,5.9,2.3430749027719964
CrystalFormer-alex20,formula_ScInCo_gen_output0_spg_70_70_struct_000081_spg70_relaxed.cif,0.00056358427,-1.663318532921545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScInCo_gen_output0_spg_70_70_struct_000081_spg70_relaxed.cif,-0.21488538,ScInCo_gen_output0_spg_70_70_struct_000081_spg70,4.0,1.632993161855452
CrystalFormer-alex20,formula_Sm3Pb4Au3_gen_output0_spg_220_220_struct_000028_spg220_relaxed.cif,0.00061090663,-3.449623062503132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Pb4Au3_gen_output0_spg_220_220_struct_000028_spg220_relaxed.cif,-0.5622773,Sm3Pb4Au3_gen_output0_spg_220_220_struct_000028_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_ScPbO3_gen_output0_spg_227_227_struct_000085_spg227_relaxed.cif,1.0003016,-7.326564699173909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScPbO3_gen_output0_spg_227_227_struct_000085_spg227_relaxed.cif,-2.5429375,ScPbO3_gen_output0_spg_227_227_struct_000085_spg227,3.6,1.9595917942265428
CrystalFormer-alex20,formula_ScAlPb_gen_output1_spg_65_65_struct_000099_spg65_relaxed.cif,-0.0012955517,-3.640572753467602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAlPb_gen_output1_spg_65_65_struct_000099_spg65_relaxed.cif,0.013789028,ScAlPb_gen_output1_spg_65_65_struct_000099_spg65,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Sm(PtO3)2_gen_output0_spg_162_162_struct_000065_spg162_relaxed.cif,0.9995419,-2.3046302096959346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(PtO3)2_gen_output0_spg_162_162_struct_000065_spg162_relaxed.cif,-1.7771575,Sm(PtO3)2_gen_output0_spg_162_162_struct_000065_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Sm5Mg2Rh_gen_output2_spg_139_139_struct_000074_spg139_relaxed.cif,-0.00061256066,-1.616975215866151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Mg2Rh_gen_output2_spg_139_139_struct_000074_spg139_relaxed.cif,-0.14284295,Sm5Mg2Rh_gen_output2_spg_139_139_struct_000074_spg139,12.0,0.0
CrystalFormer-alex20,formula_ScAl2H5_gen_output1_spg_5_5_struct_000065_spg5_relaxed.cif,-0.0014945269,-19.04900066260528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl2H5_gen_output1_spg_5_5_struct_000065_spg5_relaxed.cif,-0.35067493,ScAl2H5_gen_output1_spg_5_5_struct_000065_spg5,1.75,1.0897247358851685
CrystalFormer-alex20,formula_SiSnGeS4_gen_output1_spg_9_9_struct_000035_spg9_relaxed.cif,1.0006875,-2.058342783994992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiSnGeS4_gen_output1_spg_9_9_struct_000035_spg9_relaxed.cif,-0.6710423,SiSnGeS4_gen_output1_spg_9_9_struct_000035_spg9,2.2857142857142856,0.6998542122237651
CrystalFormer-alex20,formula_Sm5Cu4Pt_gen_output4_spg_123_123_struct_000018_spg123_relaxed.cif,-0.00082079694,-0.3173452513751196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5Cu4Pt_gen_output4_spg_123_123_struct_000018_spg123_relaxed.cif,-0.33918124,Sm5Cu4Pt_gen_output4_spg_123_123_struct_000018_spg123,8.0,0.0
CrystalFormer-alex20,formula_Sm4AgRh2_gen_output1_spg_227_227_struct_000064_spg227_relaxed.cif,0.00013160706,-0.3337022663300398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4AgRh2_gen_output1_spg_227_227_struct_000064_spg227_relaxed.cif,-0.5726012,Sm4AgRh2_gen_output1_spg_227_227_struct_000064_spg227,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_ScTiCr_gen_output3_spg_74_74_struct_000047_spg74_relaxed.cif,-0.00041685253,-1.7598165779378363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScTiCr_gen_output3_spg_74_74_struct_000047_spg74_relaxed.cif,-0.028963357,ScTiCr_gen_output3_spg_74_74_struct_000047_spg74,8.666666666666666,3.7712361663282534
CrystalFormer-alex20,formula_Sm5(InOs)2_gen_output0_spg_64_64_struct_000060_spg64_relaxed.cif,0.000617519,-0.684692505037195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm5(InOs)2_gen_output0_spg_64_64_struct_000060_spg64_relaxed.cif,-0.2871197,Sm5(InOs)2_gen_output0_spg_64_64_struct_000060_spg64,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_Sm11ZnAu2_gen_output3_spg_1_1_struct_000030_spg1_relaxed.cif,-0.00010835007,-0.0131475941532732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm11ZnAu2_gen_output3_spg_1_1_struct_000030_spg1_relaxed.cif,-0.24975112,Sm11ZnAu2_gen_output3_spg_1_1_struct_000030_spg1,2.857142857142857,2.3560603574958057
CrystalFormer-alex20,formula_ScCdAu_gen_output1_spg_107_107_struct_000050_spg107_relaxed.cif,-0.002405513,-0.0380497611209408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCdAu_gen_output1_spg_107_107_struct_000050_spg107_relaxed.cif,-0.58849454,ScCdAu_gen_output1_spg_107_107_struct_000050_spg107,9.333333333333334,0.4714045207910317
CrystalFormer-alex20,formula_Sm4Y4Tm5_gen_output0_spg_87_87_struct_000021_spg87_relaxed.cif,-0.0006083846,-0.3300283953659505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4Y4Tm5_gen_output0_spg_87_87_struct_000021_spg87_relaxed.cif,0.01696603,Sm4Y4Tm5_gen_output0_spg_87_87_struct_000021_spg87,12.0,0.0
CrystalFormer-alex20,formula_Sc3In2_gen_output0_spg_167_167_struct_000152_spg167_relaxed.cif,0.00021182,-1.526570997442812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3In2_gen_output0_spg_167_167_struct_000152_spg167_relaxed.cif,-0.329486,Sc3In2_gen_output0_spg_167_167_struct_000152_spg167,5.6,1.9595917942265426
CrystalFormer-alex20,formula_Sm2Zn5Ir3_gen_output0_spg_115_115_struct_000292_spg115_relaxed.cif,-0.0011711158,-0.0242553828934485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Zn5Ir3_gen_output0_spg_115_115_struct_000292_spg115_relaxed.cif,-0.48688143,Sm2Zn5Ir3_gen_output0_spg_115_115_struct_000292_spg115,6.0,1.6733200530681511
CrystalFormer-alex20,formula_Sm3Ni3Rh_gen_output0_spg_176_176_struct_000050_spg176_relaxed.cif,-0.00010689348,-0.6022146346127949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Ni3Rh_gen_output0_spg_176_176_struct_000050_spg176_relaxed.cif,-0.42771685,Sm3Ni3Rh_gen_output0_spg_176_176_struct_000050_spg176,6.0,0.0
CrystalFormer-alex20,formula_SeIBr_gen_output0_spg_20_20_struct_000013_spg20_relaxed.cif,0.9996737,-0.0324410326099047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SeIBr_gen_output0_spg_20_20_struct_000013_spg20_relaxed.cif,-0.5156142,SeIBr_gen_output0_spg_20_20_struct_000013_spg20,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Sc3In_gen_output3_spg_194_194_struct_000021_spg194_relaxed.cif,-0.0010504127,-8.019352333727605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3In_gen_output3_spg_194_194_struct_000021_spg194_relaxed.cif,-0.26306713,Sc3In_gen_output3_spg_194_194_struct_000021_spg194,12.0,0.0
CrystalFormer-alex20,formula_ScCuOF2_gen_output0_spg_180_180_struct_000078_spg180_relaxed.cif,0.9973695,-9.915628571339507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCuOF2_gen_output0_spg_180_180_struct_000078_spg180_relaxed.cif,-2.1127687,ScCuOF2_gen_output0_spg_180_180_struct_000078_spg180,3.2,2.3151673805580453
CrystalFormer-alex20,formula_Sm2Si3Ni_gen_output0_spg_69_69_struct_000017_spg69_relaxed.cif,-0.00065187365,-4.2629320150918253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Si3Ni_gen_output0_spg_69_69_struct_000017_spg69_relaxed.cif,-0.8135333,Sm2Si3Ni_gen_output0_spg_69_69_struct_000017_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_Sm12InFe6_gen_output0_spg_204_204_struct_000023_spg204_relaxed.cif,-0.0013114214,-1.1888166158685621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm12InFe6_gen_output0_spg_204_204_struct_000023_spg204_relaxed.cif,-0.02220507,Sm12InFe6_gen_output0_spg_204_204_struct_000023_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Sc3AlNi2_gen_output1_spg_26_26_struct_000021_spg26_relaxed.cif,-1.06059015e-05,-1.4835733853059243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3AlNi2_gen_output1_spg_26_26_struct_000021_spg26_relaxed.cif,-0.4913688,Sc3AlNi2_gen_output1_spg_26_26_struct_000021_spg26,6.0,1.4142135623730951
CrystalFormer-alex20,formula_ScTl4InBr8_gen_output0_spg_82_82_struct_000097_spg82_relaxed.cif,0.9987005,-1.1312860924045802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScTl4InBr8_gen_output0_spg_82_82_struct_000097_spg82_relaxed.cif,-1.39163,ScTl4InBr8_gen_output0_spg_82_82_struct_000097_spg82,2.2857142857142856,1.0301575072754257
CrystalFormer-alex20,formula_ScOs2_gen_output1_spg_227_227_struct_000052_spg227_relaxed.cif,0.00048796088,1.4206714818782853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScOs2_gen_output1_spg_227_227_struct_000052_spg227_relaxed.cif,-0.40722173,ScOs2_gen_output1_spg_227_227_struct_000052_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_ScInCu_gen_output10_spg_194_194_struct_000041_spg194_relaxed.cif,-0.001032427,-0.6430537731918767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScInCu_gen_output10_spg_194_194_struct_000041_spg194_relaxed.cif,-0.34227446,ScInCu_gen_output10_spg_194_194_struct_000041_spg194,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_ScAl2Ru_gen_output2_spg_160_160_struct_000069_spg160_relaxed.cif,-0.00036861375,-1.5839312076367027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl2Ru_gen_output2_spg_160_160_struct_000069_spg160_relaxed.cif,-0.69712067,ScAl2Ru_gen_output2_spg_160_160_struct_000069_spg160,5.5,2.0615528128088303
CrystalFormer-alex20,formula_Sm2Y3Ho4Al_gen_output0_spg_58_58_struct_000011_spg58_relaxed.cif,-0.0010763556,-8.54916395957544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Y3Ho4Al_gen_output0_spg_58_58_struct_000011_spg58_relaxed.cif,-0.014111251,Sm2Y3Ho4Al_gen_output0_spg_58_58_struct_000011_spg58,5.8,2.7856776554368237
CrystalFormer-alex20,formula_SiBiO4_gen_output0_spg_109_109_struct_000102_spg109_relaxed.cif,0.9993956,-9.156872488448794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiBiO4_gen_output0_spg_109_109_struct_000102_spg109_relaxed.cif,-2.0680997,SiBiO4_gen_output0_spg_109_109_struct_000102_spg109,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_Sm2ScIn_gen_output1_spg_123_123_struct_000076_spg123_relaxed.cif,-0.0007266216,-6.517349174241795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2ScIn_gen_output1_spg_123_123_struct_000076_spg123_relaxed.cif,-0.21632405,Sm2ScIn_gen_output1_spg_123_123_struct_000076_spg123,12.0,0.0
CrystalFormer-alex20,formula_Sm6InFe2_gen_output7_spg_15_15_struct_000070_spg15_relaxed.cif,-0.001133576,-0.9839027285848364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm6InFe2_gen_output7_spg_15_15_struct_000070_spg15_relaxed.cif,-0.06660806,Sm6InFe2_gen_output7_spg_15_15_struct_000070_spg15,2.0,1.1547005383792515
CrystalFormer-alex20,formula_SiS2_gen_output0_spg_205_205_struct_000008_spg205_relaxed.cif,0.0021319129,1.16059634345457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiS2_gen_output0_spg_205_205_struct_000008_spg205_relaxed.cif,-0.75625384,SiS2_gen_output0_spg_205_205_struct_000008_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Sm2Sc3Hg4_gen_output0_spg_64_64_struct_000018_spg64_relaxed.cif,-0.002579514,-0.3428039856834513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Sc3Hg4_gen_output0_spg_64_64_struct_000018_spg64_relaxed.cif,-0.3820817,Sm2Sc3Hg4_gen_output0_spg_64_64_struct_000018_spg64,5.555555555555555,2.060804110110156
CrystalFormer-alex20,formula_Sm2Tm3Bi2_gen_output3_spg_12_12_struct_000028_spg12_relaxed.cif,-0.0016566738,-3.2940626421539535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Tm3Bi2_gen_output3_spg_12_12_struct_000028_spg12_relaxed.cif,-0.523541,Sm2Tm3Bi2_gen_output3_spg_12_12_struct_000028_spg12,5.714285714285714,1.4846149779161806
CrystalFormer-alex20,formula_Sm3MnO6_gen_output2_spg_36_36_struct_000020_spg36_relaxed.cif,0.99869573,-0.0222217553670339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3MnO6_gen_output2_spg_36_36_struct_000020_spg36_relaxed.cif,-3.3931031,Sm3MnO6_gen_output2_spg_36_36_struct_000020_spg36,3.1,1.7578395831246947
CrystalFormer-alex20,formula_Sc6BPd2_gen_output0_spg_14_14_struct_000052_spg14_relaxed.cif,-5.825609e-05,-1.0426791543041668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6BPd2_gen_output0_spg_14_14_struct_000052_spg14_relaxed.cif,-0.52249914,Sc6BPd2_gen_output0_spg_14_14_struct_000052_spg14,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Sc2In_gen_output2_spg_62_62_struct_000060_spg62_relaxed.cif,-0.0009613894,-1.415900123308962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2In_gen_output2_spg_62_62_struct_000060_spg62_relaxed.cif,-0.34483552,Sc2In_gen_output2_spg_62_62_struct_000060_spg62,8.0,4.242640687119285
CrystalFormer-alex20,formula_ScPPt_gen_output0_spg_109_109_struct_000149_spg109_relaxed.cif,-0.0013861172,-0.7945352926568933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScPPt_gen_output0_spg_109_109_struct_000149_spg109_relaxed.cif,-1.3159996,ScPPt_gen_output0_spg_109_109_struct_000149_spg109,5.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_Sc3In3Ni2_gen_output6_spg_63_63_struct_000029_spg63_relaxed.cif,-0.00085198134,-1.2764562307700036e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3In3Ni2_gen_output6_spg_63_63_struct_000029_spg63_relaxed.cif,-0.45248392,Sc3In3Ni2_gen_output6_spg_63_63_struct_000029_spg63,3.375,1.996089927833914
CrystalFormer-alex20,formula_Sc6Cd5Au_gen_output0_spg_10_10_struct_000204_spg10_relaxed.cif,-0.0013764985,-1.3145303204130912e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6Cd5Au_gen_output0_spg_10_10_struct_000204_spg10_relaxed.cif,-0.38375384,Sc6Cd5Au_gen_output0_spg_10_10_struct_000204_spg10,8.0,0.0
CrystalFormer-alex20,formula_Sm2DyTc_gen_output12_spg_62_62_struct_000009_spg62_relaxed.cif,-0.00045679882,1.6003496345616753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2DyTc_gen_output12_spg_62_62_struct_000009_spg62_relaxed.cif,-0.033432916,Sm2DyTc_gen_output12_spg_62_62_struct_000009_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Sc3AlCo3_gen_output4_spg_63_63_struct_000037_spg63_relaxed.cif,-1.28299e-05,-1.442050454300265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3AlCo3_gen_output4_spg_63_63_struct_000037_spg63_relaxed.cif,-0.4535182,Sc3AlCo3_gen_output4_spg_63_63_struct_000037_spg63,3.5714285714285716,1.7612611437054218
CrystalFormer-alex20,formula_Sc3Al2Pb_gen_output1_spg_44_44_struct_000060_spg44_relaxed.cif,-0.0004101023,-2.784927576642636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Al2Pb_gen_output1_spg_44_44_struct_000060_spg44_relaxed.cif,-0.42037606,Sc3Al2Pb_gen_output1_spg_44_44_struct_000060_spg44,4.5,2.362907813126304
CrystalFormer-alex20,formula_Sc4Ga7Pt6_gen_output1_spg_229_229_struct_000032_spg229_relaxed.cif,-0.0020596385,-1.6727524566354672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc4Ga7Pt6_gen_output1_spg_229_229_struct_000032_spg229_relaxed.cif,-0.9349512,Sc4Ga7Pt6_gen_output1_spg_229_229_struct_000032_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_Sc2MnI6_gen_output0_spg_162_162_struct_000090_spg162_relaxed.cif,0.00075120106,-0.0020052376219049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2MnI6_gen_output0_spg_162_162_struct_000090_spg162_relaxed.cif,-1.1889384,Sc2MnI6_gen_output0_spg_162_162_struct_000090_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Sm4Zn3Co_gen_output1_spg_25_25_struct_000014_spg25_relaxed.cif,-0.0012080818,-0.2480343250018009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4Zn3Co_gen_output1_spg_25_25_struct_000014_spg25_relaxed.cif,-0.264782,Sm4Zn3Co_gen_output1_spg_25_25_struct_000014_spg25,4.5,2.0615528128088303
CrystalFormer-alex20,formula_Sc6CdAu_gen_output4_spg_139_139_struct_000016_spg139_relaxed.cif,-0.0013525449,-1.3086011736765102e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6CdAu_gen_output4_spg_139_139_struct_000016_spg139_relaxed.cif,-0.2823054,Sc6CdAu_gen_output4_spg_139_139_struct_000016_spg139,11.0,1.0
CrystalFormer-alex20,formula_ScAg5Hg7_gen_output1_spg_44_44_struct_000003_spg44_relaxed.cif,0.0002481751,-8.949528889128542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAg5Hg7_gen_output1_spg_44_44_struct_000003_spg44_relaxed.cif,-0.03339392,ScAg5Hg7_gen_output1_spg_44_44_struct_000003_spg44,7.384615384615385,0.4865042554105199
CrystalFormer-alex20,formula_Sc2PtAu_gen_output25_spg_225_225_struct_000029_spg225_relaxed.cif,8.022785e-05,-0.236460846032245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2PtAu_gen_output25_spg_225_225_struct_000029_spg225_relaxed.cif,-1.0229238,Sc2PtAu_gen_output25_spg_225_225_struct_000029_spg225,8.0,0.0
CrystalFormer-alex20,formula_Sc2Co2Cl_gen_output15_spg_194_194_struct_000062_spg194_relaxed.cif,0.009601988,-1.1308178771967712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2Co2Cl_gen_output15_spg_194_194_struct_000062_spg194_relaxed.cif,-0.98087835,Sc2Co2Cl_gen_output15_spg_194_194_struct_000062_spg194,4.8,1.469693845669907
CrystalFormer-alex20,formula_ScAl2Pb_gen_output0_spg_216_216_struct_000097_spg216_relaxed.cif,-0.00013834238,-3.7480439899856153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl2Pb_gen_output0_spg_216_216_struct_000097_spg216_relaxed.cif,-0.17293839,ScAl2Pb_gen_output0_spg_216_216_struct_000097_spg216,8.0,0.0
CrystalFormer-alex20,formula_SiSn4O_gen_output0_spg_141_141_struct_000079_spg141_relaxed.cif,-0.0011114739,-1.2514992813263268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiSn4O_gen_output0_spg_141_141_struct_000079_spg141_relaxed.cif,-0.23190197,SiSn4O_gen_output0_spg_141_141_struct_000079_spg141,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Sc6AlH2_gen_output0_spg_58_58_struct_000027_spg58_relaxed.cif,-0.00036060065,-15.021699468002131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc6AlH2_gen_output0_spg_58_58_struct_000027_spg58_relaxed.cif,-0.3606065,Sc6AlH2_gen_output0_spg_58_58_struct_000027_spg58,2.4444444444444446,1.7069212773041353
CrystalFormer-alex20,formula_Sm(DySc)3_gen_output0_spg_176_176_struct_000016_spg176_relaxed.cif,-0.0013197511,-8.634466710124457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(DySc)3_gen_output0_spg_176_176_struct_000016_spg176_relaxed.cif,0.00083066523,Sm(DySc)3_gen_output0_spg_176_176_struct_000016_spg176,12.0,0.0
CrystalFormer-alex20,formula_Sm3Ho4Cd_gen_output1_spg_31_31_struct_000011_spg31_relaxed.cif,-0.0012612566,-0.5171841567417477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Ho4Cd_gen_output1_spg_31_31_struct_000011_spg31_relaxed.cif,-0.050738826,Sm3Ho4Cd_gen_output1_spg_31_31_struct_000011_spg31,11.875,0.33071891388307384
CrystalFormer-alex20,formula_ScAl2SnHPb_gen_output2_spg_156_156_struct_000098_spg156_relaxed.cif,6.076321e-05,-2.260566735447249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScAl2SnHPb_gen_output2_spg_156_156_struct_000098_spg156_relaxed.cif,-0.22375494,ScAl2SnHPb_gen_output2_spg_156_156_struct_000098_spg156,7.5,4.8218253804964775
CrystalFormer-alex20,formula_Sm2Al3Zn5_gen_output1_spg_72_72_struct_000000_spg72_relaxed.cif,-0.0014152452,-2.416364692552191e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Al3Zn5_gen_output1_spg_72_72_struct_000000_spg72_relaxed.cif,-0.38131505,Sm2Al3Zn5_gen_output1_spg_72_72_struct_000000_spg72,6.8,4.621688003316537
CrystalFormer-alex20,formula_Si3Ge_gen_output0_spg_19_19_struct_000040_spg19_relaxed.cif,0.00046306103,-1.7418055001404469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Si3Ge_gen_output0_spg_19_19_struct_000040_spg19_relaxed.cif,0.2559762,Si3Ge_gen_output0_spg_19_19_struct_000040_spg19,3.75,0.4330127018922193
CrystalFormer-alex20,formula_Sc3Al3CuSi2_gen_output4_spg_189_189_struct_000022_spg189_relaxed.cif,-0.0007089898,-7.751457734337579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3Al3CuSi2_gen_output4_spg_189_189_struct_000022_spg189_relaxed.cif,-0.6255174,Sc3Al3CuSi2_gen_output4_spg_189_189_struct_000022_spg189,6.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Sm2Gd2Pt3_gen_output0_spg_199_199_struct_000003_spg199_relaxed.cif,-0.0007481426,-1.3880015992291322e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Gd2Pt3_gen_output0_spg_199_199_struct_000003_spg199_relaxed.cif,-1.0293757,Sm2Gd2Pt3_gen_output0_spg_199_199_struct_000003_spg199,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_ScCu2F8_gen_output0_spg_97_97_struct_000003_spg97_relaxed.cif,1.0029405,-2.819363888516669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCu2F8_gen_output0_spg_97_97_struct_000003_spg97_relaxed.cif,-2.7023838,ScCu2F8_gen_output0_spg_97_97_struct_000003_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_ScGe2_gen_output0_spg_212_212_struct_000000_spg212_relaxed.cif,-0.0015656166,-4.449248600313798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScGe2_gen_output0_spg_212_212_struct_000000_spg212_relaxed.cif,-0.529185,ScGe2_gen_output0_spg_212_212_struct_000000_spg212,4.0,1.4142135623730951
CrystalFormer-alex20,formula_ScGePd_gen_output0_spg_153_153_struct_000000_spg153_relaxed.cif,5.362183e-05,-1.5509431460093313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScGePd_gen_output0_spg_153_153_struct_000000_spg153_relaxed.cif,-0.8427527,ScGePd_gen_output0_spg_153_153_struct_000000_spg153,10.666666666666666,0.9428090415820634
CrystalFormer-alex20,formula_ScCd2Hg3_gen_output4_spg_194_194_struct_000056_spg194_relaxed.cif,-0.0009901859,-0.4938914755392219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCd2Hg3_gen_output4_spg_194_194_struct_000056_spg194_relaxed.cif,-0.1616236,ScCd2Hg3_gen_output4_spg_194_194_struct_000056_spg194,7.333333333333333,4.714045207910317
CrystalFormer-alex20,formula_Sc3S4_gen_output1_spg_227_227_struct_000027_spg227_relaxed.cif,1.0021783,4.694240402938316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3S4_gen_output1_spg_227_227_struct_000027_spg227_relaxed.cif,-2.2412858,Sc3S4_gen_output1_spg_227_227_struct_000027_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_ScCo2AsC_gen_output6_spg_63_63_struct_000028_spg63_relaxed.cif,-0.00066558644,-4.079193557749976e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScCo2AsC_gen_output6_spg_63_63_struct_000028_spg63_relaxed.cif,-0.5333564,ScCo2AsC_gen_output6_spg_63_63_struct_000028_spg63,2.8,1.9390719429665317
CrystalFormer-alex20,formula_Sm2Si3Pt4Au_gen_output0_spg_115_115_struct_000259_spg115_relaxed.cif,0.00014016032,-0.7884400195476773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Si3Pt4Au_gen_output0_spg_115_115_struct_000259_spg115_relaxed.cif,-1.0059322,Sm2Si3Pt4Au_gen_output0_spg_115_115_struct_000259_spg115,5.2,2.6381811916545836
CrystalFormer-alex20,formula_Sc2InS4_gen_output0_spg_122_122_struct_000181_spg122_relaxed.cif,1.0013629,-3.111092998409632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2InS4_gen_output0_spg_122_122_struct_000181_spg122_relaxed.cif,-1.8345939,Sc2InS4_gen_output0_spg_122_122_struct_000181_spg122,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Sm2SnAu5_gen_output2_spg_107_107_struct_000030_spg107_relaxed.cif,0.00087920576,-1.0849117552491814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2SnAu5_gen_output2_spg_107_107_struct_000030_spg107_relaxed.cif,-0.6540404,Sm2SnAu5_gen_output2_spg_107_107_struct_000030_spg107,9.75,2.384848003542364
CrystalFormer-alex20,formula_Sm2TcIr2_gen_output0_spg_15_15_struct_000037_spg15_relaxed.cif,0.00019634515,-8.027328985056908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2TcIr2_gen_output0_spg_15_15_struct_000037_spg15_relaxed.cif,-0.57211375,Sm2TcIr2_gen_output0_spg_15_15_struct_000037_spg15,5.2,2.3151673805580453
CrystalFormer-alex20,formula_Sm(CrC)2_gen_output0_spg_70_70_struct_000036_spg70_relaxed.cif,0.00047039613,-4.094217773559852e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(CrC)2_gen_output0_spg_70_70_struct_000036_spg70_relaxed.cif,-0.14437431,Sm(CrC)2_gen_output0_spg_70_70_struct_000036_spg70,4.4,0.7999999999999999
CrystalFormer-alex20,formula_Sm6Cu2Pt_gen_output5_spg_71_71_struct_000020_spg71_relaxed.cif,0.0003691055,-0.97394156042286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm6Cu2Pt_gen_output5_spg_71_71_struct_000020_spg71_relaxed.cif,-0.36347765,Sm6Cu2Pt_gen_output5_spg_71_71_struct_000020_spg71,2.888888888888889,1.6629588385661962
CrystalFormer-alex20,formula_ScInCuNi_gen_output5_spg_216_216_struct_000025_spg216_relaxed.cif,-0.00087136775,-1.4141939784701165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScInCuNi_gen_output5_spg_216_216_struct_000025_spg216_relaxed.cif,-0.3787374,ScInCuNi_gen_output5_spg_216_216_struct_000025_spg216,8.0,0.0
CrystalFormer-alex20,formula_Sm3InBi4_gen_output7_spg_221_221_struct_000082_spg221_relaxed.cif,-0.0006957017,-9.243462264223373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3InBi4_gen_output7_spg_221_221_struct_000082_spg221_relaxed.cif,-0.70004475,Sm3InBi4_gen_output7_spg_221_221_struct_000082_spg221,6.0,0.0
CrystalFormer-alex20,formula_Sm3Co_gen_output17_spg_62_62_struct_000011_spg62_relaxed.cif,-0.0012953877,-1.0159127059597765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3Co_gen_output17_spg_62_62_struct_000011_spg62_relaxed.cif,-0.07823671,Sm3Co_gen_output17_spg_62_62_struct_000011_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_SiGeS3_gen_output0_spg_9_9_struct_000033_spg9_relaxed.cif,1.0000417,-0.0399086849205638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiGeS3_gen_output0_spg_9_9_struct_000033_spg9_relaxed.cif,-0.64325064,SiGeS3_gen_output0_spg_9_9_struct_000033_spg9,2.2,0.7483314773547882
CrystalFormer-alex20,formula_ScZn3Pt4_gen_output0_spg_47_47_struct_000068_spg47_relaxed.cif,-0.0016914122,-4.620358838623103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScZn3Pt4_gen_output0_spg_47_47_struct_000068_spg47_relaxed.cif,-0.75745296,ScZn3Pt4_gen_output0_spg_47_47_struct_000068_spg47,12.0,0.0
CrystalFormer-alex20,formula_Sm2Ni4Ge3Rh_gen_output1_spg_115_115_struct_000011_spg115_relaxed.cif,-0.00045523047,-0.0567340014607846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Ni4Ge3Rh_gen_output1_spg_115_115_struct_000011_spg115_relaxed.cif,-0.6576682,Sm2Ni4Ge3Rh_gen_output1_spg_115_115_struct_000011_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_SiCl_gen_output0_spg_138_138_struct_000010_spg138_relaxed.cif,0.99807084,-8.685993009879128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiCl_gen_output0_spg_138_138_struct_000010_spg138_relaxed.cif,-1.0428516,SiCl_gen_output0_spg_138_138_struct_000010_spg138,4.0,2.0
CrystalFormer-alex20,formula_Sm2GePd_gen_output3_spg_11_11_struct_000038_spg11_relaxed.cif,-0.0004300028,-7.267081041180091e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2GePd_gen_output3_spg_11_11_struct_000038_spg11_relaxed.cif,-0.85080683,Sm2GePd_gen_output3_spg_11_11_struct_000038_spg11,7.0,0.0
CrystalFormer-alex20,formula_Sm3AgRh3_gen_output0_spg_176_176_struct_000072_spg176_relaxed.cif,1.3127923e-05,-0.3329122915001073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3AgRh3_gen_output0_spg_176_176_struct_000072_spg176_relaxed.cif,-0.5171609,Sm3AgRh3_gen_output0_spg_176_176_struct_000072_spg176,7.285714285714286,2.864276807966203
CrystalFormer-alex20,formula_ScPIr_gen_output0_spg_109_109_struct_000084_spg109_relaxed.cif,-0.0005576052,-1.2182847141087003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScPIr_gen_output0_spg_109_109_struct_000084_spg109_relaxed.cif,-1.21592,ScPIr_gen_output0_spg_109_109_struct_000084_spg109,5.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_Sm2ThTc_gen_output17_spg_62_62_struct_000005_spg62_relaxed.cif,0.00028967485,-3.653137615120586e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2ThTc_gen_output17_spg_62_62_struct_000005_spg62_relaxed.cif,-0.11957909,Sm2ThTc_gen_output17_spg_62_62_struct_000005_spg62,2.5,0.5
CrystalFormer-alex20,formula_Sc3InH3_gen_output0_spg_223_223_struct_000008_spg223_relaxed.cif,-0.0017189384,-4.815765131537729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3InH3_gen_output0_spg_223_223_struct_000008_spg223_relaxed.cif,-0.6199502,Sc3InH3_gen_output0_spg_223_223_struct_000008_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_SiO3_gen_output0_spg_33_33_struct_000014_spg33_relaxed.cif,0.999465,-0.6319710456347444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiO3_gen_output0_spg_33_33_struct_000014_spg33_relaxed.cif,-1.4363916,SiO3_gen_output0_spg_33_33_struct_000014_spg33,2.0,1.224744871391589
CrystalFormer-alex20,formula_ScTlZn_gen_output5_spg_62_62_struct_000069_spg62_relaxed.cif,-0.0010864995,-1.0368178667263821e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScTlZn_gen_output5_spg_62_62_struct_000069_spg62_relaxed.cif,-0.2790385,ScTlZn_gen_output5_spg_62_62_struct_000069_spg62,6.0,4.242640687119285
CrystalFormer-alex20,formula_Si4Ge2S11_gen_output0_spg_3_3_struct_000036_spg3_relaxed.cif,0.9997115,-5.941739021344187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Si4Ge2S11_gen_output0_spg_3_3_struct_000036_spg3_relaxed.cif,-0.8353194,Si4Ge2S11_gen_output0_spg_3_3_struct_000036_spg3,2.4705882352941178,1.2422771812907574
CrystalFormer-alex20,formula_ScPt2Au_gen_output0_spg_51_51_struct_000073_spg51_relaxed.cif,-5.7011843e-05,-6.235901091453363e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_ScPt2Au_gen_output0_spg_51_51_struct_000073_spg51_relaxed.cif,-0.7918322,ScPt2Au_gen_output0_spg_51_51_struct_000073_spg51,10.5,1.6583123951777
CrystalFormer-alex20,formula_Sm4Zn12In_gen_output0_spg_229_229_struct_000050_spg229_relaxed.cif,-0.001062192,-0.7060935822709137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4Zn12In_gen_output0_spg_229_229_struct_000050_spg229_relaxed.cif,-0.35787612,Sm4Zn12In_gen_output0_spg_229_229_struct_000050_spg229,6.0,3.3606722016672235
CrystalFormer-alex20,formula_Sm2Ga4Ag3_gen_output0_spg_64_64_struct_000058_spg64_relaxed.cif,0.00012908131,-0.6954043634529068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm2Ga4Ag3_gen_output0_spg_64_64_struct_000058_spg64_relaxed.cif,-0.44040018,Sm2Ga4Ag3_gen_output0_spg_64_64_struct_000058_spg64,6.0,2.1081851067789197
CrystalFormer-alex20,formula_Sm3(Y2Tm)2_gen_output0_spg_66_66_struct_000004_spg66_relaxed.cif,-0.0006451309,-0.7681172922641827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3(Y2Tm)2_gen_output0_spg_66_66_struct_000004_spg66_relaxed.cif,0.109934926,Sm3(Y2Tm)2_gen_output0_spg_66_66_struct_000004_spg66,4.444444444444445,1.6405358955814888
CrystalFormer-alex20,formula_Sc2ZnOs_gen_output29_spg_225_225_struct_000015_spg225_relaxed.cif,-0.0008034669,-1.780826281529215e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc2ZnOs_gen_output29_spg_225_225_struct_000015_spg225_relaxed.cif,-0.44218445,Sc2ZnOs_gen_output29_spg_225_225_struct_000015_spg225,8.0,0.0
CrystalFormer-alex20,formula_Sm4AgRh5_gen_output6_spg_123_123_struct_000029_spg123_relaxed.cif,-0.0007873252,-1.2240657684582696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm4AgRh5_gen_output6_spg_123_123_struct_000029_spg123_relaxed.cif,-0.62370473,Sm4AgRh5_gen_output6_spg_123_123_struct_000029_spg123,8.6,0.66332495807108
CrystalFormer-alex20,formula_Sm(AuO2)2_gen_output0_spg_88_88_struct_000008_spg88_relaxed.cif,0.99715984,-0.4004840073043942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(AuO2)2_gen_output0_spg_88_88_struct_000008_spg88_relaxed.cif,-1.5910195,Sm(AuO2)2_gen_output0_spg_88_88_struct_000008_spg88,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_SiSn2GeSe5_gen_output0_spg_4_4_struct_000090_spg4_relaxed.cif,0.9991164,-0.5787619261643778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_SiSn2GeSe5_gen_output0_spg_4_4_struct_000090_spg4_relaxed.cif,-0.48622534,SiSn2GeSe5_gen_output0_spg_4_4_struct_000090_spg4,2.4444444444444446,1.1653431646335017
CrystalFormer-alex20,formula_Sm(AlAu)4_gen_output0_spg_137_137_struct_000004_spg137_relaxed.cif,0.000285469,-1.1696173208670877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(AlAu)4_gen_output0_spg_137_137_struct_000004_spg137_relaxed.cif,-0.5544977,Sm(AlAu)4_gen_output0_spg_137_137_struct_000004_spg137,5.333333333333333,0.6666666666666666
CrystalFormer-alex20,formula_Sm(GdZn3)2_gen_output4_spg_191_191_struct_000047_spg191_relaxed.cif,-0.001388412,-1.572334472353312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm(GdZn3)2_gen_output4_spg_191_191_struct_000047_spg191_relaxed.cif,-0.36075807,Sm(GdZn3)2_gen_output4_spg_191_191_struct_000047_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Sc3ZnN_gen_output9_spg_221_221_struct_000017_spg221_relaxed.cif,-0.0028474405,-1.6714344809635536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sc3ZnN_gen_output9_spg_221_221_struct_000017_spg221_relaxed.cif,-1.0122436,Sc3ZnN_gen_output9_spg_221_221_struct_000017_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Sm3ThAs4_gen_output0_spg_13_13_struct_000025_spg13_relaxed.cif,-0.001236923,5.70667877127438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part0/formula_Sm3ThAs4_gen_output0_spg_13_13_struct_000025_spg13_relaxed.cif,-1.4675267,Sm3ThAs4_gen_output0_spg_13_13_struct_000025_spg13,6.0,0.0
CrystalFormer-alex20,formula_Rb4CaU3O12_gen_output0_spg_229_229_struct_000016_spg229_relaxed.cif,1.0003401,-3.359689563321444e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4CaU3O12_gen_output0_spg_229_229_struct_000016_spg229_relaxed.cif,-3.2329888,Rb4CaU3O12_gen_output0_spg_229_229_struct_000016_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_Rb(BiPd2)2_gen_output0_spg_65_65_struct_000072_spg65_relaxed.cif,-0.0004392676,-0.5321778703958319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(BiPd2)2_gen_output0_spg_65_65_struct_000072_spg65_relaxed.cif,-0.29606652,Rb(BiPd2)2_gen_output0_spg_65_65_struct_000072_spg65,8.571428571428571,2.9692299558323616
CrystalFormer-alex20,formula_Pr5(SiSe)2_gen_output0_spg_64_64_struct_000007_spg64_relaxed.cif,0.00030653924,-1.4266254280794978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr5(SiSe)2_gen_output0_spg_64_64_struct_000007_spg64_relaxed.cif,-1.2751476,Pr5(SiSe)2_gen_output0_spg_64_64_struct_000007_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_PtAu3Se4_gen_output0_spg_215_215_struct_000005_spg215_relaxed.cif,0.0005379133,-0.2271816233670553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtAu3Se4_gen_output0_spg_215_215_struct_000005_spg215_relaxed.cif,-0.3787707,PtAu3Se4_gen_output0_spg_215_215_struct_000005_spg215,4.0,0.0
CrystalFormer-alex20,formula_PrMg7Cu5_gen_output1_spg_44_44_struct_000004_spg44_relaxed.cif,-0.00019274652,-5.7715508963587984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrMg7Cu5_gen_output1_spg_44_44_struct_000004_spg44_relaxed.cif,-0.11917481,PrMg7Cu5_gen_output1_spg_44_44_struct_000004_spg44,8.307692307692308,1.2639751327042295
CrystalFormer-alex20,formula_Rb2ScIn3_gen_output14_spg_194_194_struct_000091_spg194_relaxed.cif,-0.0019194335,-6.51735847423451e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ScIn3_gen_output14_spg_194_194_struct_000091_spg194_relaxed.cif,-0.10260294,Rb2ScIn3_gen_output14_spg_194_194_struct_000091_spg194,7.333333333333333,4.068851871911234
CrystalFormer-alex20,formula_Rb4Cd3HgF12_gen_output0_spg_229_229_struct_000072_spg229_relaxed.cif,0.999465,-1.878950272043863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Cd3HgF12_gen_output0_spg_229_229_struct_000072_spg229_relaxed.cif,-2.566827,Rb4Cd3HgF12_gen_output0_spg_229_229_struct_000072_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Rb2BrCl_gen_output0_spg_122_122_struct_000244_spg122_relaxed.cif,1.0000887,-0.434333885240693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2BrCl_gen_output0_spg_122_122_struct_000244_spg122_relaxed.cif,-1.9349092,Rb2BrCl_gen_output0_spg_122_122_struct_000244_spg122,4.0,0.0
CrystalFormer-alex20,formula_Rb4Ir_gen_output0_spg_114_114_struct_000019_spg114_relaxed.cif,0.0024606436,-0.0606296887361721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Ir_gen_output0_spg_114_114_struct_000019_spg114_relaxed.cif,1.2962902,Rb4Ir_gen_output0_spg_114_114_struct_000019_spg114,1.6,1.2
CrystalFormer-alex20,formula_Rb2Te3_gen_output1_spg_9_9_struct_000013_spg9_relaxed.cif,0.9988388,-0.0735080483716089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Te3_gen_output1_spg_9_9_struct_000013_spg9_relaxed.cif,-0.73679125,Rb2Te3_gen_output1_spg_9_9_struct_000013_spg9,2.4,1.4966629547095767
CrystalFormer-alex20,formula_Rb2CdBiS_gen_output3_spg_11_11_struct_000061_spg11_relaxed.cif,0.996979,-0.9141333342002116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CdBiS_gen_output3_spg_11_11_struct_000061_spg11_relaxed.cif,-0.8481076,Rb2CdBiS_gen_output3_spg_11_11_struct_000061_spg11,1.8,0.7483314773547883
CrystalFormer-alex20,formula_PrNdCd2_gen_output0_spg_99_99_struct_000064_spg99_relaxed.cif,-0.0006904602,5.6217456140695123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNdCd2_gen_output0_spg_99_99_struct_000064_spg99_relaxed.cif,-0.3351184,PrNdCd2_gen_output0_spg_99_99_struct_000064_spg99,8.0,0.0
CrystalFormer-alex20,formula_Rb2BrCl4_gen_output0_spg_42_42_struct_000056_spg42_relaxed.cif,0.9992012,-0.5233032233692444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2BrCl4_gen_output0_spg_42_42_struct_000056_spg42_relaxed.cif,-1.3330953,Rb2BrCl4_gen_output0_spg_42_42_struct_000056_spg42,3.7142857142857144,3.3685217493004553
CrystalFormer-alex20,formula_Rb4CoBr2Cl_gen_output0_spg_42_42_struct_000037_spg42_relaxed.cif,-0.005077701,-1.2802011204153554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4CoBr2Cl_gen_output0_spg_42_42_struct_000037_spg42_relaxed.cif,-1.359177,Rb4CoBr2Cl_gen_output0_spg_42_42_struct_000037_spg42,6.0,0.0
CrystalFormer-alex20,formula_Rb3CdIr2S9_gen_output5_spg_164_164_struct_000037_spg164_relaxed.cif,0.01078102,-6.479574948185308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3CdIr2S9_gen_output5_spg_164_164_struct_000037_spg164_relaxed.cif,-0.9644064,Rb3CdIr2S9_gen_output5_spg_164_164_struct_000037_spg164,3.6,3.49857113690718
CrystalFormer-alex20,formula_Rb3Sn5Pb_gen_output0_spg_42_42_struct_000040_spg42_relaxed.cif,0.32715863,3.4307406269418166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Sn5Pb_gen_output0_spg_42_42_struct_000040_spg42_relaxed.cif,-0.260802,Rb3Sn5Pb_gen_output0_spg_42_42_struct_000040_spg42,6.0,3.265986323710904
CrystalFormer-alex20,formula_PrDy4Y3_gen_output1_spg_31_31_struct_000001_spg31_relaxed.cif,-0.001160536,-0.2072318303729823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDy4Y3_gen_output1_spg_31_31_struct_000001_spg31_relaxed.cif,0.01871939,PrDy4Y3_gen_output1_spg_31_31_struct_000001_spg31,12.0,0.0
CrystalFormer-alex20,formula_Rb3PdO2_gen_output0_spg_58_58_struct_000046_spg58_relaxed.cif,0.9968189,-1.132008109127128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3PdO2_gen_output0_spg_58_58_struct_000046_spg58_relaxed.cif,-1.0921663,Rb3PdO2_gen_output0_spg_58_58_struct_000046_spg58,2.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_PrSmTm3_gen_output1_spg_36_36_struct_000069_spg36_relaxed.cif,-0.00074638426,-0.6521192246372435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSmTm3_gen_output1_spg_36_36_struct_000069_spg36_relaxed.cif,0.021475792,PrSmTm3_gen_output1_spg_36_36_struct_000069_spg36,8.0,4.147288270665544
CrystalFormer-alex20,formula_Rb4Ac3NpO8_gen_output4_spg_166_166_struct_000057_spg166_relaxed.cif,0.99991894,-1.41946880535675e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Ac3NpO8_gen_output4_spg_166_166_struct_000057_spg166_relaxed.cif,-2.9052236,Rb4Ac3NpO8_gen_output4_spg_166_166_struct_000057_spg166,3.75,2.331844763272204
CrystalFormer-alex20,formula_Rb2SrRhCl6_gen_output53_spg_225_225_struct_000085_spg225_relaxed.cif,0.9960673,-1.6087344643682082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2SrRhCl6_gen_output53_spg_225_225_struct_000085_spg225_relaxed.cif,-2.0428774,Rb2SrRhCl6_gen_output53_spg_225_225_struct_000085_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Rb2LiSeBr5_gen_output6_spg_1_1_struct_000031_spg1_relaxed.cif,0.99594355,-0.2104262394030471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiSeBr5_gen_output6_spg_1_1_struct_000031_spg1_relaxed.cif,-1.5400944,Rb2LiSeBr5_gen_output6_spg_1_1_struct_000031_spg1,2.5555555555555554,1.4229164972072998
CrystalFormer-alex20,formula_PrTcRu_gen_output2_spg_74_74_struct_000036_spg74_relaxed.cif,-0.0016609877,-1.944244364993904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrTcRu_gen_output2_spg_74_74_struct_000036_spg74_relaxed.cif,-0.094205774,PrTcRu_gen_output2_spg_74_74_struct_000036_spg74,8.666666666666666,3.7712361663282534
CrystalFormer-alex20,formula_PrDyZnHg_gen_output0_spg_99_99_struct_000002_spg99_relaxed.cif,-0.0015932098,-0.0213876538666516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDyZnHg_gen_output0_spg_99_99_struct_000002_spg99_relaxed.cif,-0.40300697,PrDyZnHg_gen_output0_spg_99_99_struct_000002_spg99,8.5,0.5
CrystalFormer-alex20,formula_Rb3BeBr5Cl_gen_output1_spg_36_36_struct_000063_spg36_relaxed.cif,0.998536,-1.0954034680639033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3BeBr5Cl_gen_output1_spg_36_36_struct_000063_spg36_relaxed.cif,-1.9345729,Rb3BeBr5Cl_gen_output1_spg_36_36_struct_000063_spg36,3.0,2.0976176963403033
CrystalFormer-alex20,formula_PrDyTlTc_gen_output0_spg_99_99_struct_000051_spg99_relaxed.cif,-0.0011047684,-0.1221614860931222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDyTlTc_gen_output0_spg_99_99_struct_000051_spg99_relaxed.cif,-0.098740995,PrDyTlTc_gen_output0_spg_99_99_struct_000051_spg99,7.25,3.112474899497183
CrystalFormer-alex20,formula_Pr4Ge3_gen_output0_spg_220_220_struct_000004_spg220_relaxed.cif,-0.0007045604,8.576747438153736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4Ge3_gen_output0_spg_220_220_struct_000004_spg220_relaxed.cif,-0.77775073,Pr4Ge3_gen_output0_spg_220_220_struct_000004_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Rb2AlF3_gen_output0_spg_20_20_struct_000004_spg20_relaxed.cif,0.9967023,-0.9379691691894362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2AlF3_gen_output0_spg_20_20_struct_000004_spg20_relaxed.cif,-2.810104,Rb2AlF3_gen_output0_spg_20_20_struct_000004_spg20,2.6666666666666665,1.3743685418725535
CrystalFormer-alex20,formula_PrCdSi_gen_output12_spg_63_63_struct_000032_spg63_relaxed.cif,-0.0008074492,-0.3205884613706214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrCdSi_gen_output12_spg_63_63_struct_000032_spg63_relaxed.cif,-0.5306908,PrCdSi_gen_output12_spg_63_63_struct_000032_spg63,5.0,2.160246899469287
CrystalFormer-alex20,formula_Rb(CdHg3)4_gen_output0_spg_204_204_struct_000062_spg204_relaxed.cif,-0.0010769889,-0.3463720294784175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(CdHg3)4_gen_output0_spg_204_204_struct_000062_spg204_relaxed.cif,-0.05446893,Rb(CdHg3)4_gen_output0_spg_204_204_struct_000062_spg204,4.9411764705882355,1.954499732451312
CrystalFormer-alex20,formula_Rb(H2Pd)2_gen_output0_spg_122_122_struct_000098_spg122_relaxed.cif,-0.000997059,-2.895878727053021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(H2Pd)2_gen_output0_spg_122_122_struct_000098_spg122_relaxed.cif,-0.17134644,Rb(H2Pd)2_gen_output0_spg_122_122_struct_000098_spg122,4.0,1.3093073414159542
CrystalFormer-alex20,formula_PrHoAlHg_gen_output0_spg_99_99_struct_000048_spg99_relaxed.cif,-0.0015059039,-0.0182677027208788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrHoAlHg_gen_output0_spg_99_99_struct_000048_spg99_relaxed.cif,-0.43885568,PrHoAlHg_gen_output0_spg_99_99_struct_000048_spg99,8.0,0.0
CrystalFormer-alex20,formula_Pr8InSi5_gen_output0_spg_82_82_struct_000017_spg82_relaxed.cif,-5.2034855e-05,-4.883841416770764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr8InSi5_gen_output0_spg_82_82_struct_000017_spg82_relaxed.cif,-0.6012817,Pr8InSi5_gen_output0_spg_82_82_struct_000017_spg82,4.0,1.1952286093343936
CrystalFormer-alex20,formula_Rb3LiVZn4O8_gen_output0_spg_100_100_struct_000016_spg100_relaxed.cif,0.99675643,-4.958704795607125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3LiVZn4O8_gen_output0_spg_100_100_struct_000016_spg100_relaxed.cif,-1.006071,Rb3LiVZn4O8_gen_output0_spg_100_100_struct_000016_spg100,2.6470588235294117,1.4927738282881786
CrystalFormer-alex20,formula_PrP3W_gen_output0_spg_57_57_struct_000021_spg57_relaxed.cif,-0.0012201294,-5.328919242736411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrP3W_gen_output0_spg_57_57_struct_000021_spg57_relaxed.cif,-0.7993319,PrP3W_gen_output0_spg_57_57_struct_000021_spg57,5.4,2.0591260281974
CrystalFormer-alex20,formula_Rb3SbAs2_gen_output0_spg_26_26_struct_000094_spg26_relaxed.cif,0.996608,-0.1820487845300631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3SbAs2_gen_output0_spg_26_26_struct_000094_spg26_relaxed.cif,-0.47967666,Rb3SbAs2_gen_output0_spg_26_26_struct_000094_spg26,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_PrPAu_gen_output0_spg_109_109_struct_000082_spg109_relaxed.cif,-0.00054011494,-0.0385285505335618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrPAu_gen_output0_spg_109_109_struct_000082_spg109_relaxed.cif,-1.0056463,PrPAu_gen_output0_spg_109_109_struct_000082_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Rb(NdY)3_gen_output0_spg_176_176_struct_000173_spg176_relaxed.cif,-0.0011971258,-1.490774695599936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(NdY)3_gen_output0_spg_176_176_struct_000173_spg176_relaxed.cif,0.23228914,Rb(NdY)3_gen_output0_spg_176_176_struct_000173_spg176,9.857142857142858,0.9897433186107872
CrystalFormer-alex20,formula_PrNiHg_gen_output1_spg_189_189_struct_000034_spg189_relaxed.cif,-0.0014539473,-4.798861848049846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNiHg_gen_output1_spg_189_189_struct_000034_spg189_relaxed.cif,-0.4120438,PrNiHg_gen_output1_spg_189_189_struct_000034_spg189,7.666666666666667,2.9814239699997196
CrystalFormer-alex20,formula_PrNd5Te8_gen_output1_spg_82_82_struct_000013_spg82_relaxed.cif,0.0009903535,-8.241045933920807e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNd5Te8_gen_output1_spg_82_82_struct_000013_spg82_relaxed.cif,-1.4747169,PrNd5Te8_gen_output1_spg_82_82_struct_000013_spg82,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_PrCdCuHg_gen_output6_spg_216_216_struct_000069_spg216_relaxed.cif,-0.0015386641,1.0042509838245957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrCdCuHg_gen_output6_spg_216_216_struct_000069_spg216_relaxed.cif,-0.2645009,PrCdCuHg_gen_output6_spg_216_216_struct_000069_spg216,8.0,0.0
CrystalFormer-alex20,formula_Rb2TlH4_gen_output0_spg_43_43_struct_000052_spg43_relaxed.cif,1.0069034,-5.08075422428236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2TlH4_gen_output0_spg_43_43_struct_000052_spg43_relaxed.cif,-0.21600659,Rb2TlH4_gen_output0_spg_43_43_struct_000052_spg43,1.4285714285714286,0.4948716593053935
CrystalFormer-alex20,formula_Pr6Ho2Sc_gen_output2_spg_136_136_struct_000001_spg136_relaxed.cif,-0.0017164052,-0.6875986594547999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr6Ho2Sc_gen_output2_spg_136_136_struct_000001_spg136_relaxed.cif,0.017066896,Pr6Ho2Sc_gen_output2_spg_136_136_struct_000001_spg136,12.0,0.0
CrystalFormer-alex20,formula_Rb2YSbSe4_gen_output3_spg_74_74_struct_000024_spg74_relaxed.cif,0.99675953,-1.6951273518505898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2YSbSe4_gen_output3_spg_74_74_struct_000024_spg74_relaxed.cif,-1.4569075,Rb2YSbSe4_gen_output3_spg_74_74_struct_000024_spg74,4.5,1.5
CrystalFormer-alex20,formula_PrGdTm_gen_output0_spg_107_107_struct_000235_spg107_relaxed.cif,-0.0005538836,-0.0141448472752773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrGdTm_gen_output0_spg_107_107_struct_000235_spg107_relaxed.cif,0.030218825,PrGdTm_gen_output0_spg_107_107_struct_000235_spg107,12.0,0.0
CrystalFormer-alex20,formula_Rb(TlCd)2_gen_output1_spg_74_74_struct_000061_spg74_relaxed.cif,-0.0014097467,-0.8016486885907814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(TlCd)2_gen_output1_spg_74_74_struct_000061_spg74_relaxed.cif,-0.10076228,Rb(TlCd)2_gen_output1_spg_74_74_struct_000061_spg74,6.0,2.280350850198276
CrystalFormer-alex20,formula_PrHo2Rh_gen_output13_spg_62_62_struct_000003_spg62_relaxed.cif,-0.0003894195,-8.336864215485916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrHo2Rh_gen_output13_spg_62_62_struct_000003_spg62_relaxed.cif,-0.5024469,PrHo2Rh_gen_output13_spg_62_62_struct_000003_spg62,2.75,1.299038105676658
CrystalFormer-alex20,formula_Pt5Au_gen_output4_spg_38_38_struct_000050_spg38_relaxed.cif,-0.00083278865,4.96131417083264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt5Au_gen_output4_spg_38_38_struct_000050_spg38_relaxed.cif,0.0066933334,Pt5Au_gen_output4_spg_38_38_struct_000050_spg38,12.0,0.0
CrystalFormer-alex20,formula_Rb3Ho3IrO8_gen_output2_spg_166_166_struct_000021_spg166_relaxed.cif,0.9990605,1.434847899244935e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Ho3IrO8_gen_output2_spg_166_166_struct_000021_spg166_relaxed.cif,-2.746299,Rb3Ho3IrO8_gen_output2_spg_166_166_struct_000021_spg166,4.4,1.4966629547095767
CrystalFormer-alex20,formula_PrBPt2_gen_output0_spg_180_180_struct_000002_spg180_relaxed.cif,-0.0017470233,-0.0659489150695304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrBPt2_gen_output0_spg_180_180_struct_000002_spg180_relaxed.cif,-0.9292965,PrBPt2_gen_output0_spg_180_180_struct_000002_spg180,5.5,4.9749371855331
CrystalFormer-alex20,formula_Rb3NaCd8_gen_output0_spg_156_156_struct_000121_spg156_relaxed.cif,-0.0041440427,-6.637518719903019e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3NaCd8_gen_output0_spg_156_156_struct_000121_spg156_relaxed.cif,-0.12561111,Rb3NaCd8_gen_output0_spg_156_156_struct_000121_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Rb2CaTiS4_gen_output0_spg_70_70_struct_000007_spg70_relaxed.cif,0.99871445,-0.8238644533795243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CaTiS4_gen_output0_spg_70_70_struct_000007_spg70_relaxed.cif,-1.7067829,Rb2CaTiS4_gen_output0_spg_70_70_struct_000007_spg70,2.5,1.5
CrystalFormer-alex20,formula_Rb3AlH_gen_output6_spg_63_63_struct_000087_spg63_relaxed.cif,-0.0031902455,-4.238328566502999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3AlH_gen_output6_spg_63_63_struct_000087_spg63_relaxed.cif,0.07127257,Rb3AlH_gen_output6_spg_63_63_struct_000087_spg63,4.4,2.576819745345025
CrystalFormer-alex20,formula_Rb4Tm(CuBr4)3_gen_output0_spg_229_229_struct_000066_spg229_relaxed.cif,-0.00035264716,-2.325521612779103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Tm(CuBr4)3_gen_output0_spg_229_229_struct_000066_spg229_relaxed.cif,-1.3442414,Rb4Tm(CuBr4)3_gen_output0_spg_229_229_struct_000066_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_PrHo2ErSc3_gen_output1_spg_9_9_struct_000016_spg9_relaxed.cif,-0.0013964213,-0.0460045064125902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrHo2ErSc3_gen_output1_spg_9_9_struct_000016_spg9_relaxed.cif,0.02860494,PrHo2ErSc3_gen_output1_spg_9_9_struct_000016_spg9,6.0,0.7559289460184544
CrystalFormer-alex20,formula_Rb2TlCd_gen_output1_spg_44_44_struct_000072_spg44_relaxed.cif,-0.002326291,-0.0541606584344007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2TlCd_gen_output1_spg_44_44_struct_000072_spg44_relaxed.cif,-0.08565885,Rb2TlCd_gen_output1_spg_44_44_struct_000072_spg44,7.0,5.0
CrystalFormer-alex20,formula_Rb4DyF5_gen_output0_spg_87_87_struct_000051_spg87_relaxed.cif,0.998086,-0.2479157983321123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4DyF5_gen_output0_spg_87_87_struct_000051_spg87_relaxed.cif,-3.2214983,Rb4DyF5_gen_output0_spg_87_87_struct_000051_spg87,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Rb4TbU3O12_gen_output0_spg_229_229_struct_000064_spg229_relaxed.cif,0.9992633,-3.457738674154532e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4TbU3O12_gen_output0_spg_229_229_struct_000064_spg229_relaxed.cif,-3.3029718,Rb4TbU3O12_gen_output0_spg_229_229_struct_000064_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_PrNdDyTl_gen_output0_spg_47_47_struct_000049_spg47_relaxed.cif,-0.0006005876,-4.688232440542813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNdDyTl_gen_output0_spg_47_47_struct_000049_spg47_relaxed.cif,-0.2043649,PrNdDyTl_gen_output0_spg_47_47_struct_000049_spg47,12.0,0.0
CrystalFormer-alex20,formula_Rb4Np3ScS8_gen_output15_spg_166_166_struct_000008_spg166_relaxed.cif,0.9987353,1.6128031698678018e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Np3ScS8_gen_output15_spg_166_166_struct_000008_spg166_relaxed.cif,-1.7399998,Rb4Np3ScS8_gen_output15_spg_166_166_struct_000008_spg166,4.5,1.5
CrystalFormer-alex20,formula_PrEr3Al_gen_output2_spg_63_63_struct_000044_spg63_relaxed.cif,-0.0010730065,-0.7637912789068358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrEr3Al_gen_output2_spg_63_63_struct_000044_spg63_relaxed.cif,-0.1295383,PrEr3Al_gen_output2_spg_63_63_struct_000044_spg63,12.0,0.0
CrystalFormer-alex20,formula_PrPRuF_gen_output1_spg_129_129_struct_000057_spg129_relaxed.cif,0.000516288,-8.01722156658671e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrPRuF_gen_output1_spg_129_129_struct_000057_spg129_relaxed.cif,-2.2065284,PrPRuF_gen_output1_spg_129_129_struct_000057_spg129,4.0,0.0
CrystalFormer-alex20,formula_Rb4Np3CuO12_gen_output0_spg_229_229_struct_000074_spg229_relaxed.cif,0.9987571,-2.2396977347224816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Np3CuO12_gen_output0_spg_229_229_struct_000074_spg229_relaxed.cif,-2.714297,Rb4Np3CuO12_gen_output0_spg_229_229_struct_000074_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_Pr8AlPb5_gen_output2_spg_82_82_struct_000006_spg82_relaxed.cif,-0.00025533512,7.541151444382877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr8AlPb5_gen_output2_spg_82_82_struct_000006_spg82_relaxed.cif,-0.53403616,Pr8AlPb5_gen_output2_spg_82_82_struct_000006_spg82,5.428571428571429,1.7612611437054215
CrystalFormer-alex20,formula_Rb(CuTe)3_gen_output0_spg_223_223_struct_000021_spg223_relaxed.cif,0.0013744198,1.055661191742162e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(CuTe)3_gen_output0_spg_223_223_struct_000021_spg223_relaxed.cif,-0.4375767,Rb(CuTe)3_gen_output0_spg_223_223_struct_000021_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_PtPb4_gen_output0_spg_122_122_struct_000194_spg122_relaxed.cif,-0.0011340864,-0.0057986109964035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtPb4_gen_output0_spg_122_122_struct_000194_spg122_relaxed.cif,-0.09739976,PtPb4_gen_output0_spg_122_122_struct_000194_spg122,3.2,2.4
CrystalFormer-alex20,formula_Rb4Cu3PbCl12_gen_output0_spg_229_229_struct_000009_spg229_relaxed.cif,0.9998498,-4.356122288390688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Cu3PbCl12_gen_output0_spg_229_229_struct_000009_spg229_relaxed.cif,-1.5487046,Rb4Cu3PbCl12_gen_output0_spg_229_229_struct_000009_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_PrAl2Au_gen_output0_spg_57_57_struct_000035_spg57_relaxed.cif,-0.00011352822,-8.700927304979396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrAl2Au_gen_output0_spg_57_57_struct_000035_spg57_relaxed.cif,-0.63349205,PrAl2Au_gen_output0_spg_57_57_struct_000035_spg57,5.25,1.479019945774904
CrystalFormer-alex20,formula_Pr6Tl3Cu_gen_output0_spg_58_58_struct_000009_spg58_relaxed.cif,-0.0012392849,-0.8731385680188553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr6Tl3Cu_gen_output0_spg_58_58_struct_000009_spg58_relaxed.cif,-0.2683035,Pr6Tl3Cu_gen_output0_spg_58_58_struct_000009_spg58,3.2,1.886796226411321
CrystalFormer-alex20,formula_Rb(HgPd2)2_gen_output0_spg_140_140_struct_000188_spg140_relaxed.cif,-0.00067961216,-0.6846481912605197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(HgPd2)2_gen_output0_spg_140_140_struct_000188_spg140_relaxed.cif,-0.101526074,Rb(HgPd2)2_gen_output0_spg_140_140_struct_000188_spg140,7.428571428571429,0.49487165930539345
CrystalFormer-alex20,formula_Rb2SbAsPb_gen_output1_spg_36_36_struct_000080_spg36_relaxed.cif,0.9934375,-1.827487570324116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2SbAsPb_gen_output1_spg_36_36_struct_000080_spg36_relaxed.cif,-0.34277916,Rb2SbAsPb_gen_output1_spg_36_36_struct_000080_spg36,5.0,2.0976176963403033
CrystalFormer-alex20,formula_Rb3Tb(TeO3)2_gen_output1_spg_164_164_struct_000014_spg164_relaxed.cif,0.9885769,-3.051763615229727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Tb(TeO3)2_gen_output1_spg_164_164_struct_000014_spg164_relaxed.cif,-2.2349901,Rb3Tb(TeO3)2_gen_output1_spg_164_164_struct_000014_spg164,3.5,3.0413812651491097
CrystalFormer-alex20,formula_Rb2AlCoF6_gen_output5_spg_225_225_struct_000077_spg225_relaxed.cif,1.0000093,-2.209293262301966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2AlCoF6_gen_output5_spg_225_225_struct_000077_spg225_relaxed.cif,-3.147426,Rb2AlCoF6_gen_output5_spg_225_225_struct_000077_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Rb3SmCl6_gen_output4_spg_14_14_struct_000000_spg14_relaxed.cif,1.0004929,-0.4129572759349469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3SmCl6_gen_output4_spg_14_14_struct_000000_spg14_relaxed.cif,-2.5070379,Rb3SmCl6_gen_output4_spg_14_14_struct_000000_spg14,3.0,2.449489742783178
CrystalFormer-alex20,formula_Rb(GeAs)2_gen_output0_spg_70_70_struct_000069_spg70_relaxed.cif,-0.00035841763,-1.2925380457729536e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(GeAs)2_gen_output0_spg_70_70_struct_000069_spg70_relaxed.cif,-0.24595074,Rb(GeAs)2_gen_output0_spg_70_70_struct_000069_spg70,6.8,5.6
CrystalFormer-alex20,formula_PtPb2_gen_output0_spg_3_3_struct_000005_spg3_relaxed.cif,-0.00087434426,-0.6386338277146719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtPb2_gen_output0_spg_3_3_struct_000005_spg3_relaxed.cif,0.017078727,PtPb2_gen_output0_spg_3_3_struct_000005_spg3,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Rb2AlH2_gen_output0_spg_40_40_struct_000030_spg40_relaxed.cif,0.9949956,-0.0698926826807839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2AlH2_gen_output0_spg_40_40_struct_000030_spg40_relaxed.cif,-0.24545714,Rb2AlH2_gen_output0_spg_40_40_struct_000030_spg40,2.4,1.019803902718557
CrystalFormer-alex20,formula_PrCuTe_gen_output0_spg_180_180_struct_000057_spg180_relaxed.cif,1.0005969,-1.32514165238456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrCuTe_gen_output0_spg_180_180_struct_000057_spg180_relaxed.cif,-0.6880671,PrCuTe_gen_output0_spg_180_180_struct_000057_spg180,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Rb3Hg5Sb2_gen_output1_spg_72_72_struct_000038_spg72_relaxed.cif,0.0006831549,-5.833898366984949e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Hg5Sb2_gen_output1_spg_72_72_struct_000038_spg72_relaxed.cif,-0.35864365,Rb3Hg5Sb2_gen_output1_spg_72_72_struct_000038_spg72,4.0,1.9493588689617927
CrystalFormer-alex20,formula_Rb(CuTe3)2_gen_output0_spg_227_227_struct_000096_spg227_relaxed.cif,-0.0010077581,-1.3901133857343722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(CuTe3)2_gen_output0_spg_227_227_struct_000096_spg227_relaxed.cif,-0.5019753,Rb(CuTe3)2_gen_output0_spg_227_227_struct_000096_spg227,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Rb3PdAu4_gen_output0_spg_25_25_struct_000093_spg25_relaxed.cif,-0.0015252642,-1.4306767546315526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3PdAu4_gen_output0_spg_25_25_struct_000093_spg25_relaxed.cif,-0.24697615,Rb3PdAu4_gen_output0_spg_25_25_struct_000093_spg25,3.125,1.4523687548277813
CrystalFormer-alex20,formula_PrDyTlGa_gen_output7_spg_216_216_struct_000073_spg216_relaxed.cif,-0.00084520876,-6.690385602179804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDyTlGa_gen_output7_spg_216_216_struct_000073_spg216_relaxed.cif,-0.461422,PrDyTlGa_gen_output7_spg_216_216_struct_000073_spg216,8.0,0.0
CrystalFormer-alex20,formula_PrYZnPd_gen_output0_spg_99_99_struct_000016_spg99_relaxed.cif,-0.0008165762,-0.0398833969535699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrYZnPd_gen_output0_spg_99_99_struct_000016_spg99_relaxed.cif,-0.58615744,PrYZnPd_gen_output0_spg_99_99_struct_000016_spg99,8.75,0.4330127018922193
CrystalFormer-alex20,formula_Pr4IrOs_gen_output0_spg_109_109_struct_000173_spg109_relaxed.cif,-0.0007060841,-1.606027729634086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4IrOs_gen_output0_spg_109_109_struct_000173_spg109_relaxed.cif,-0.20720734,Pr4IrOs_gen_output0_spg_109_109_struct_000173_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Rb(YI3)2_gen_output0_spg_136_136_struct_000068_spg136_relaxed.cif,0.9982929,-0.3266946695082226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(YI3)2_gen_output0_spg_136_136_struct_000068_spg136_relaxed.cif,-1.3770757,Rb(YI3)2_gen_output0_spg_136_136_struct_000068_spg136,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_PrPbBr_gen_output0_spg_176_176_struct_000175_spg176_relaxed.cif,-0.001507055,-0.9380223137801872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrPbBr_gen_output0_spg_176_176_struct_000175_spg176_relaxed.cif,-1.1421298,PrPbBr_gen_output0_spg_176_176_struct_000175_spg176,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Rb2Na16Cd_gen_output2_spg_160_160_struct_000038_spg160_relaxed.cif,-0.0036390983,-1.6973214948877249e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Na16Cd_gen_output2_spg_160_160_struct_000038_spg160_relaxed.cif,0.038607687,Rb2Na16Cd_gen_output2_spg_160_160_struct_000038_spg160,8.263157894736842,3.7253343935129237
CrystalFormer-alex20,formula_Pt3Rh_gen_output0_spg_156_156_struct_000083_spg156_relaxed.cif,-0.00065707415,-9.004215825520725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt3Rh_gen_output0_spg_156_156_struct_000083_spg156_relaxed.cif,-0.021886736,Pt3Rh_gen_output0_spg_156_156_struct_000083_spg156,12.0,0.0
CrystalFormer-alex20,formula_Rb2NbAuS4_gen_output0_spg_70_70_struct_000002_spg70_relaxed.cif,0.9984909,-2.332283778678665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2NbAuS4_gen_output0_spg_70_70_struct_000002_spg70_relaxed.cif,-1.2541906,Rb2NbAuS4_gen_output0_spg_70_70_struct_000002_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Rb2NaSbSe4_gen_output0_spg_74_74_struct_000016_spg74_relaxed.cif,0.99821603,-0.7756661373408472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2NaSbSe4_gen_output0_spg_74_74_struct_000016_spg74_relaxed.cif,-0.9643723,Rb2NaSbSe4_gen_output0_spg_74_74_struct_000016_spg74,3.75,2.277608394786075
CrystalFormer-alex20,formula_Pt2Au7_gen_output0_spg_42_42_struct_000033_spg42_relaxed.cif,0.0004915148,5.845876980642049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt2Au7_gen_output0_spg_42_42_struct_000033_spg42_relaxed.cif,0.0038953573,Pt2Au7_gen_output0_spg_42_42_struct_000033_spg42,7.555555555555555,0.8314794192830981
CrystalFormer-alex20,formula_Rb2CaZn2F7_gen_output12_spg_139_139_struct_000008_spg139_relaxed.cif,1.0012914,-5.4433980167718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CaZn2F7_gen_output12_spg_139_139_struct_000008_spg139_relaxed.cif,-2.984098,Rb2CaZn2F7_gen_output12_spg_139_139_struct_000008_spg139,3.5,2.254624876411447
CrystalFormer-alex20,formula_Rb(Cu2Te)2_gen_output0_spg_70_70_struct_000091_spg70_relaxed.cif,-1.38655305e-05,-1.6833133826724798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(Cu2Te)2_gen_output0_spg_70_70_struct_000091_spg70_relaxed.cif,0.25921318,Rb(Cu2Te)2_gen_output0_spg_70_70_struct_000091_spg70,3.142857142857143,1.3552618543578767
CrystalFormer-alex20,formula_Pr6DyY_gen_output0_spg_47_47_struct_000019_spg47_relaxed.cif,-0.0008559227,-0.2736819994368229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr6DyY_gen_output0_spg_47_47_struct_000019_spg47_relaxed.cif,0.017603084,Pr6DyY_gen_output0_spg_47_47_struct_000019_spg47,12.0,0.0
CrystalFormer-alex20,formula_Rb2HfGeTe5_gen_output0_spg_36_36_struct_000034_spg36_relaxed.cif,0.99874985,-0.5465266304325427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2HfGeTe5_gen_output0_spg_36_36_struct_000034_spg36_relaxed.cif,-0.977965,Rb2HfGeTe5_gen_output0_spg_36_36_struct_000034_spg36,2.7777777777777777,1.7497795275581802
CrystalFormer-alex20,formula_Rb(YI2)3_gen_output4_spg_14_14_struct_000061_spg14_relaxed.cif,0.99961746,-0.1358531694165481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(YI2)3_gen_output4_spg_14_14_struct_000061_spg14_relaxed.cif,-1.3162861,Rb(YI2)3_gen_output4_spg_14_14_struct_000061_spg14,4.2,1.4696938456699067
CrystalFormer-alex20,formula_Rb2MgSnBr5_gen_output0_spg_36_36_struct_000039_spg36_relaxed.cif,0.997059,-2.667752005947429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2MgSnBr5_gen_output0_spg_36_36_struct_000039_spg36_relaxed.cif,-1.7971224,Rb2MgSnBr5_gen_output0_spg_36_36_struct_000039_spg36,2.6666666666666665,2.0000000000000004
CrystalFormer-alex20,formula_Rb4Mg3MnCl12_gen_output0_spg_229_229_struct_000028_spg229_relaxed.cif,0.9977766,-1.15306326571591e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Mg3MnCl12_gen_output0_spg_229_229_struct_000028_spg229_relaxed.cif,-2.17243,Rb4Mg3MnCl12_gen_output0_spg_229_229_struct_000028_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Rb(PtCl3)2_gen_output1_spg_5_5_struct_000029_spg5_relaxed.cif,1.0006843,-0.0745677539944474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(PtCl3)2_gen_output1_spg_5_5_struct_000029_spg5_relaxed.cif,-1.202813,Rb(PtCl3)2_gen_output1_spg_5_5_struct_000029_spg5,2.2222222222222223,1.314684396244359
CrystalFormer-alex20,formula_Rb(AsPt)3_gen_output0_spg_223_223_struct_000051_spg223_relaxed.cif,-0.0006773919,-1.5272075442317476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(AsPt)3_gen_output0_spg_223_223_struct_000051_spg223_relaxed.cif,-0.5517093,Rb(AsPt)3_gen_output0_spg_223_223_struct_000051_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_Rb4LiSe4_gen_output0_spg_137_137_struct_000041_spg137_relaxed.cif,0.99744666,-0.3800867026607623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4LiSe4_gen_output0_spg_137_137_struct_000041_spg137_relaxed.cif,-1.0242989,Rb4LiSe4_gen_output0_spg_137_137_struct_000041_spg137,4.0,2.8284271247461903
CrystalFormer-alex20,formula_Rb2CaSnSb2_gen_output0_spg_72_72_struct_000032_spg72_relaxed.cif,1.0002548,-0.1143044411872169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CaSnSb2_gen_output0_spg_72_72_struct_000032_spg72_relaxed.cif,-0.6470624,Rb2CaSnSb2_gen_output0_spg_72_72_struct_000032_spg72,5.0,1.4142135623730951
CrystalFormer-alex20,formula_Rb2BrCl2_gen_output0_spg_46_46_struct_000037_spg46_relaxed.cif,0.99975884,-2.282844197274513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2BrCl2_gen_output0_spg_46_46_struct_000037_spg46_relaxed.cif,-1.5810736,Rb2BrCl2_gen_output0_spg_46_46_struct_000037_spg46,3.2,0.7483314773547883
CrystalFormer-alex20,formula_Rb4Sb3As_gen_output0_spg_31_31_struct_000091_spg31_relaxed.cif,0.9981642,-0.2283993213208636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Sb3As_gen_output0_spg_31_31_struct_000091_spg31_relaxed.cif,-0.45341313,Rb4Sb3As_gen_output0_spg_31_31_struct_000091_spg31,2.625,1.8666480653835098
CrystalFormer-alex20,formula_PrHo(ErSe3)2_gen_output0_spg_146_146_struct_000124_spg146_relaxed.cif,0.9997984,-6.990407486493073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrHo(ErSe3)2_gen_output0_spg_146_146_struct_000124_spg146_relaxed.cif,-2.16111,PrHo(ErSe3)2_gen_output0_spg_146_146_struct_000124_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Rb(AuI4)2_gen_output0_spg_97_97_struct_000011_spg97_relaxed.cif,-9.290874e-06,-0.1542719898221787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(AuI4)2_gen_output0_spg_97_97_struct_000011_spg97_relaxed.cif,-0.5224358,Rb(AuI4)2_gen_output0_spg_97_97_struct_000011_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_Rb2HfUO10_gen_output0_spg_3_3_struct_000056_spg3_relaxed.cif,0.00036680326,-3.3217844078794023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2HfUO10_gen_output0_spg_3_3_struct_000056_spg3_relaxed.cif,-1.7144315,Rb2HfUO10_gen_output0_spg_3_3_struct_000056_spg3,1.9285714285714286,1.751092953161609
CrystalFormer-alex20,formula_Rb3LaI3_gen_output2_spg_160_160_struct_000099_spg160_relaxed.cif,0.46120825,-0.7324619710537104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3LaI3_gen_output2_spg_160_160_struct_000099_spg160_relaxed.cif,-1.5194099,Rb3LaI3_gen_output2_spg_160_160_struct_000099_spg160,3.0,0.0
CrystalFormer-alex20,formula_Rb2CeI5Cl_gen_output0_spg_107_107_struct_000102_spg107_relaxed.cif,0.99933064,-0.7412186787073584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CeI5Cl_gen_output0_spg_107_107_struct_000102_spg107_relaxed.cif,-1.7780752,Rb2CeI5Cl_gen_output0_spg_107_107_struct_000102_spg107,3.4444444444444446,4.57313680605704
CrystalFormer-alex20,formula_Rb3Tl5Se2_gen_output0_spg_72_72_struct_000053_spg72_relaxed.cif,0.0011894591,-0.3233703194265629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Tl5Se2_gen_output0_spg_72_72_struct_000053_spg72_relaxed.cif,-0.61051404,Rb3Tl5Se2_gen_output0_spg_72_72_struct_000053_spg72,3.2,0.9797958971132712
CrystalFormer-alex20,formula_Pr5DyZn3_gen_output3_spg_193_193_struct_000003_spg193_relaxed.cif,-0.0017927289,-1.0650461003743428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr5DyZn3_gen_output3_spg_193_193_struct_000003_spg193_relaxed.cif,-0.19572447,Pr5DyZn3_gen_output3_spg_193_193_struct_000003_spg193,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Rb2NaSnBi2_gen_output0_spg_72_72_struct_000043_spg72_relaxed.cif,0.9967824,-8.8009812943579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2NaSnBi2_gen_output0_spg_72_72_struct_000043_spg72_relaxed.cif,-0.36964333,Rb2NaSnBi2_gen_output0_spg_72_72_struct_000043_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Rb4NaTh3Te8_gen_output0_spg_166_166_struct_000125_spg166_relaxed.cif,0.9972755,-1.390383048693814e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4NaTh3Te8_gen_output0_spg_166_166_struct_000125_spg166_relaxed.cif,-1.5032704,Rb4NaTh3Te8_gen_output0_spg_166_166_struct_000125_spg166,4.5,1.5
CrystalFormer-alex20,formula_Rb2BaLiTl_gen_output9_spg_2_2_struct_000051_spg2_relaxed.cif,-0.002576951,-1.0106762379511989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2BaLiTl_gen_output9_spg_2_2_struct_000051_spg2_relaxed.cif,-0.09057181,Rb2BaLiTl_gen_output9_spg_2_2_struct_000051_spg2,2.8,1.9390719429665317
CrystalFormer-alex20,formula_Rb2NaSnH5_gen_output0_spg_36_36_struct_000065_spg36_relaxed.cif,0.99849224,-26.57860943470312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2NaSnH5_gen_output0_spg_36_36_struct_000065_spg36_relaxed.cif,-0.18700328,Rb2NaSnH5_gen_output0_spg_36_36_struct_000065_spg36,2.2222222222222223,1.133115447465063
CrystalFormer-alex20,formula_PtPb_gen_output0_spg_19_19_struct_000037_spg19_relaxed.cif,-0.00048012286,-0.0099791953543782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtPb_gen_output0_spg_19_19_struct_000037_spg19_relaxed.cif,-0.16675328,PtPb_gen_output0_spg_19_19_struct_000037_spg19,6.5,1.8027756377319946
CrystalFormer-alex20,formula_Rb4TbTh3Te8_gen_output13_spg_166_166_struct_000027_spg166_relaxed.cif,0.997702,-1.8337266046150014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4TbTh3Te8_gen_output13_spg_166_166_struct_000027_spg166_relaxed.cif,-1.5528795,Rb4TbTh3Te8_gen_output13_spg_166_166_struct_000027_spg166,4.5,1.5
CrystalFormer-alex20,formula_Rb4CdHg_gen_output1_spg_15_15_struct_000031_spg15_relaxed.cif,0.00073163584,-1.111834755797085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4CdHg_gen_output1_spg_15_15_struct_000031_spg15_relaxed.cif,-0.1263911,Rb4CdHg_gen_output1_spg_15_15_struct_000031_spg15,6.333333333333333,1.9720265943665387
CrystalFormer-alex20,formula_PrAlAu_gen_output0_spg_109_109_struct_000028_spg109_relaxed.cif,-0.00032117218,-1.173066844025056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrAlAu_gen_output0_spg_109_109_struct_000028_spg109_relaxed.cif,-0.7431923,PrAlAu_gen_output0_spg_109_109_struct_000028_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Rb(YCd3)2_gen_output0_spg_191_191_struct_000173_spg191_relaxed.cif,-0.0019638017,-6.08590477357176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(YCd3)2_gen_output0_spg_191_191_struct_000173_spg191_relaxed.cif,-0.23510247,Rb(YCd3)2_gen_output0_spg_191_191_struct_000173_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_PrDyTm3_gen_output2_spg_36_36_struct_000038_spg36_relaxed.cif,-0.0009102002,-0.8273983518084645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDyTm3_gen_output2_spg_36_36_struct_000038_spg36_relaxed.cif,0.10345343,PrDyTm3_gen_output2_spg_36_36_struct_000038_spg36,7.2,1.5999999999999999
CrystalFormer-alex20,formula_Rb2HgCl5_gen_output0_spg_15_15_struct_000127_spg15_relaxed.cif,1.0013518,-1.2174387745178834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2HgCl5_gen_output0_spg_15_15_struct_000127_spg15_relaxed.cif,-1.5973699,Rb2HgCl5_gen_output0_spg_15_15_struct_000127_spg15,2.375,1.7275343701356567
CrystalFormer-alex20,formula_Rb2Ir_gen_output0_spg_60_60_struct_000025_spg60_relaxed.cif,0.0013811402,-1.1069034298347645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Ir_gen_output0_spg_60_60_struct_000025_spg60_relaxed.cif,0.61185026,Rb2Ir_gen_output0_spg_60_60_struct_000025_spg60,4.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_Rb2MnMoSe4_gen_output1_spg_70_70_struct_000002_spg70_relaxed.cif,0.9965137,-7.916749927037014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2MnMoSe4_gen_output1_spg_70_70_struct_000002_spg70_relaxed.cif,-1.0118791,Rb2MnMoSe4_gen_output1_spg_70_70_struct_000002_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Pt2Au_gen_output1_spg_63_63_struct_000077_spg63_relaxed.cif,-0.0005030371,-1.0327274116195781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt2Au_gen_output1_spg_63_63_struct_000077_spg63_relaxed.cif,-0.004694104,Pt2Au_gen_output1_spg_63_63_struct_000077_spg63,12.0,0.0
CrystalFormer-alex20,formula_Rb3Ce2SmTe6_gen_output15_spg_12_12_struct_000008_spg12_relaxed.cif,0.9983227,-1.4650204762897414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Ce2SmTe6_gen_output15_spg_12_12_struct_000008_spg12_relaxed.cif,-1.552766,Rb3Ce2SmTe6_gen_output15_spg_12_12_struct_000008_spg12,4.5,1.5
CrystalFormer-alex20,formula_Rb2CaSnTe4_gen_output0_spg_70_70_struct_000026_spg70_relaxed.cif,0.9996445,-1.339056480347449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CaSnTe4_gen_output0_spg_70_70_struct_000026_spg70_relaxed.cif,-1.0423362,Rb2CaSnTe4_gen_output0_spg_70_70_struct_000026_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_PrSm4Gd3_gen_output0_spg_53_53_struct_000001_spg53_relaxed.cif,-0.0007199794,-3.054366047377452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSm4Gd3_gen_output0_spg_53_53_struct_000001_spg53_relaxed.cif,0.117364794,PrSm4Gd3_gen_output0_spg_53_53_struct_000001_spg53,12.0,0.0
CrystalFormer-alex20,formula_Rb2ScInBr6_gen_output2_spg_14_14_struct_000019_spg14_relaxed.cif,0.99575686,-0.3959263397949372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ScInBr6_gen_output2_spg_14_14_struct_000019_spg14_relaxed.cif,-1.9641689,Rb2ScInBr6_gen_output2_spg_14_14_struct_000019_spg14,3.0,2.449489742783178
CrystalFormer-alex20,formula_Rb2Na6CdHg_gen_output50_spg_225_225_struct_000056_spg225_relaxed.cif,-0.0019238889,-0.4272668362458527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Na6CdHg_gen_output50_spg_225_225_struct_000056_spg225_relaxed.cif,-0.13913734,Rb2Na6CdHg_gen_output50_spg_225_225_struct_000056_spg225,4.8,3.919183588453085
CrystalFormer-alex20,formula_PrErAlIr_gen_output0_spg_38_38_struct_000055_spg38_relaxed.cif,-0.00044289976,-0.0500923974068515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrErAlIr_gen_output0_spg_38_38_struct_000055_spg38_relaxed.cif,-0.7257327,PrErAlIr_gen_output0_spg_38_38_struct_000055_spg38,4.0,2.1213203435596424
CrystalFormer-alex20,formula_Rb2FeRhS4_gen_output0_spg_70_70_struct_000045_spg70_relaxed.cif,-0.0005870126,-2.79774793781645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2FeRhS4_gen_output0_spg_70_70_struct_000045_spg70_relaxed.cif,-1.0843316,Rb2FeRhS4_gen_output0_spg_70_70_struct_000045_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_PtRh4_gen_output0_spg_87_87_struct_000041_spg87_relaxed.cif,-0.0018196814,-9.613671325510589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtRh4_gen_output0_spg_87_87_struct_000041_spg87_relaxed.cif,-0.025971398,PtRh4_gen_output0_spg_87_87_struct_000041_spg87,12.0,0.0
CrystalFormer-alex20,formula_Rb2Na3Pb_gen_output1_spg_25_25_struct_000045_spg25_relaxed.cif,-0.0026827827,-0.862157953940498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Na3Pb_gen_output1_spg_25_25_struct_000045_spg25_relaxed.cif,-0.08420857,Rb2Na3Pb_gen_output1_spg_25_25_struct_000045_spg25,4.833333333333333,3.7155828016013257
CrystalFormer-alex20,formula_Pr5Si2Sb_gen_output0_spg_140_140_struct_000009_spg140_relaxed.cif,-0.00014433265,-9.011064448741337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr5Si2Sb_gen_output0_spg_140_140_struct_000009_spg140_relaxed.cif,-0.74371314,Pr5Si2Sb_gen_output0_spg_140_140_struct_000009_spg140,4.5,2.6457513110645907
CrystalFormer-alex20,formula_Rb2(TlHg)5_gen_output0_spg_47_47_struct_000042_spg47_relaxed.cif,0.00054430217,-0.5127081433761622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2(TlHg)5_gen_output0_spg_47_47_struct_000042_spg47_relaxed.cif,-0.1157992,Rb2(TlHg)5_gen_output0_spg_47_47_struct_000042_spg47,7.666666666666667,3.1972210155418126
CrystalFormer-alex20,formula_Pt2Au3_gen_output0_spg_31_31_struct_000073_spg31_relaxed.cif,0.0004844144,-0.6326187024151364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt2Au3_gen_output0_spg_31_31_struct_000073_spg31_relaxed.cif,-0.028650194,Pt2Au3_gen_output0_spg_31_31_struct_000073_spg31,6.4,1.4966629547095764
CrystalFormer-alex20,formula_Rb3In_gen_output1_spg_44_44_struct_000054_spg44_relaxed.cif,-0.0030321628,-1.0414520868857469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3In_gen_output1_spg_44_44_struct_000054_spg44_relaxed.cif,0.055166826,Rb3In_gen_output1_spg_44_44_struct_000054_spg44,4.5,2.598076211353316
CrystalFormer-alex20,formula_Rb3PtO2_gen_output0_spg_58_58_struct_000026_spg58_relaxed.cif,0.9981767,-1.862825337121227e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3PtO2_gen_output0_spg_58_58_struct_000026_spg58_relaxed.cif,-1.1965767,Rb3PtO2_gen_output0_spg_58_58_struct_000026_spg58,2.3333333333333335,1.1055415967851334
CrystalFormer-alex20,formula_Rb2NaF4_gen_output0_spg_58_58_struct_000070_spg58_relaxed.cif,0.99975073,-1.650871532922169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2NaF4_gen_output0_spg_58_58_struct_000070_spg58_relaxed.cif,-2.6023147,Rb2NaF4_gen_output0_spg_58_58_struct_000070_spg58,3.142857142857143,1.5518257844571737
CrystalFormer-alex20,formula_Pt2RhSe4_gen_output3_spg_227_227_struct_000005_spg227_relaxed.cif,-0.00033194572,-3.591402899954117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt2RhSe4_gen_output3_spg_227_227_struct_000005_spg227_relaxed.cif,-0.49592397,Pt2RhSe4_gen_output3_spg_227_227_struct_000005_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_Rb2NpBr6_gen_output7_spg_14_14_struct_000051_spg14_relaxed.cif,0.9986874,-6.894902020623461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2NpBr6_gen_output7_spg_14_14_struct_000051_spg14_relaxed.cif,-1.9629087,Rb2NpBr6_gen_output7_spg_14_14_struct_000051_spg14,3.111111111111111,3.034777840832814
CrystalFormer-alex20,formula_Rb2AlCoO4_gen_output0_spg_70_70_struct_000019_spg70_relaxed.cif,0.9985969,-1.3519307043846356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2AlCoO4_gen_output0_spg_70_70_struct_000019_spg70_relaxed.cif,-2.1028416,Rb2AlCoO4_gen_output0_spg_70_70_struct_000019_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Rb2LiLaCl6_gen_output0_spg_14_14_struct_000006_spg14_relaxed.cif,1.0007714,-0.5129672303855524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiLaCl6_gen_output0_spg_14_14_struct_000006_spg14_relaxed.cif,-2.5018094,Rb2LiLaCl6_gen_output0_spg_14_14_struct_000006_spg14,4.0,2.5298221281347035
CrystalFormer-alex20,formula_Rb2ICl6_gen_output0_spg_46_46_struct_000064_spg46_relaxed.cif,1.0000327,-6.909437471033236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ICl6_gen_output0_spg_46_46_struct_000064_spg46_relaxed.cif,-1.3247176,Rb2ICl6_gen_output0_spg_46_46_struct_000064_spg46,2.2222222222222223,1.3966450099973926
CrystalFormer-alex20,formula_Rb2NaHg6_gen_output3_spg_191_191_struct_000045_spg191_relaxed.cif,-0.0019669347,-0.4901072696077631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2NaHg6_gen_output3_spg_191_191_struct_000045_spg191_relaxed.cif,-0.2595501,Rb2NaHg6_gen_output3_spg_191_191_struct_000045_spg191,6.444444444444445,4.901498888913951
CrystalFormer-alex20,formula_PrInSn3_gen_output0_spg_57_57_struct_000015_spg57_relaxed.cif,0.0012855828,-0.7047859199793781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrInSn3_gen_output0_spg_57_57_struct_000015_spg57_relaxed.cif,-0.41873512,PrInSn3_gen_output0_spg_57_57_struct_000015_spg57,8.8,1.7204650534085253
CrystalFormer-alex20,formula_Rb3NaF8_gen_output0_spg_121_121_struct_000177_spg121_relaxed.cif,0.07869679,-2.066718558990441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3NaF8_gen_output0_spg_121_121_struct_000177_spg121_relaxed.cif,-2.030637,Rb3NaF8_gen_output0_spg_121_121_struct_000177_spg121,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Rb3(PtPb)4_gen_output0_spg_217_217_struct_000006_spg217_relaxed.cif,-0.00017853081,8.847381296613943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3(PtPb)4_gen_output0_spg_217_217_struct_000006_spg217_relaxed.cif,-0.19252595,Rb3(PtPb)4_gen_output0_spg_217_217_struct_000006_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_Rb2ScInS4_gen_output1_spg_82_82_struct_000065_spg82_relaxed.cif,0.9993986,-1.00874937071821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ScInS4_gen_output1_spg_82_82_struct_000065_spg82_relaxed.cif,-1.5491798,Rb2ScInS4_gen_output1_spg_82_82_struct_000065_spg82,3.0,1.0
CrystalFormer-alex20,formula_Rb3NaPSe4_gen_output0_spg_46_46_struct_000043_spg46_relaxed.cif,0.9979553,-0.0112355783864372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3NaPSe4_gen_output0_spg_46_46_struct_000043_spg46_relaxed.cif,-1.0284431,Rb3NaPSe4_gen_output0_spg_46_46_struct_000043_spg46,3.2222222222222223,2.57240820062005
CrystalFormer-alex20,formula_Rb3SbAs_gen_output6_spg_1_1_struct_000011_spg1_relaxed.cif,0.99896693,-0.0599142848054521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3SbAs_gen_output6_spg_1_1_struct_000011_spg1_relaxed.cif,-0.42089918,Rb3SbAs_gen_output6_spg_1_1_struct_000011_spg1,3.4,1.4966629547095764
CrystalFormer-alex20,formula_Rb(Tl2Pb)4_gen_output14_spg_139_139_struct_000036_spg139_relaxed.cif,0.009379577,-0.4206410363256683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(Tl2Pb)4_gen_output14_spg_139_139_struct_000036_spg139_relaxed.cif,-0.063933305,Rb(Tl2Pb)4_gen_output14_spg_139_139_struct_000036_spg139,10.461538461538462,2.7905164841872394
CrystalFormer-alex20,formula_Rb2Te4PbW_gen_output0_spg_70_70_struct_000042_spg70_relaxed.cif,0.9978825,-0.5483332103952677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Te4PbW_gen_output0_spg_70_70_struct_000042_spg70_relaxed.cif,-0.7714317,Rb2Te4PbW_gen_output0_spg_70_70_struct_000042_spg70,3.0,2.1213203435596424
CrystalFormer-alex20,formula_Pr4Gd2Tm_gen_output0_spg_43_43_struct_000002_spg43_relaxed.cif,-0.0007901713,-0.8964771305875168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4Gd2Tm_gen_output0_spg_43_43_struct_000002_spg43_relaxed.cif,0.042150572,Pr4Gd2Tm_gen_output0_spg_43_43_struct_000002_spg43,10.571428571428571,0.7284313590846836
CrystalFormer-alex20,formula_Pr6Ho12Er_gen_output3_spg_148_148_struct_000010_spg148_relaxed.cif,-0.0009532608,-0.3776869878681681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr6Ho12Er_gen_output3_spg_148_148_struct_000010_spg148_relaxed.cif,0.016706616,Pr6Ho12Er_gen_output3_spg_148_148_struct_000010_spg148,12.0,0.0
CrystalFormer-alex20,formula_Rb4Ag(HgCl4)3_gen_output0_spg_229_229_struct_000046_spg229_relaxed.cif,-0.00092700496,-1.4451959315045793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Ag(HgCl4)3_gen_output0_spg_229_229_struct_000046_spg229_relaxed.cif,-1.4938565,Rb4Ag(HgCl4)3_gen_output0_spg_229_229_struct_000046_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Pr4ScN5_gen_output0_spg_79_79_struct_000002_spg79_relaxed.cif,1.0020822,-1.3550469793720554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4ScN5_gen_output0_spg_79_79_struct_000002_spg79_relaxed.cif,-1.5361005,Pr4ScN5_gen_output0_spg_79_79_struct_000002_spg79,4.2,1.8330302779823362
CrystalFormer-alex20,formula_Rb4YTm3Te8_gen_output9_spg_166_166_struct_000026_spg166_relaxed.cif,0.99763036,-1.4059493515883945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4YTm3Te8_gen_output9_spg_166_166_struct_000026_spg166_relaxed.cif,-1.4953165,Rb4YTm3Te8_gen_output9_spg_166_166_struct_000026_spg166,4.5,1.5
CrystalFormer-alex20,formula_Rb3IrF6_gen_output3_spg_14_14_struct_000026_spg14_relaxed.cif,1.000154,-0.3883438224820387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3IrF6_gen_output3_spg_14_14_struct_000026_spg14_relaxed.cif,-2.5726724,Rb3IrF6_gen_output3_spg_14_14_struct_000026_spg14,3.0,2.449489742783178
CrystalFormer-alex20,formula_Rb2Cd2Hg_gen_output0_spg_127_127_struct_000156_spg127_relaxed.cif,-0.0020167492,-0.3229371058532028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Cd2Hg_gen_output0_spg_127_127_struct_000156_spg127_relaxed.cif,-0.13006833,Rb2Cd2Hg_gen_output0_spg_127_127_struct_000156_spg127,4.4,1.3564659966250536
CrystalFormer-alex20,formula_Rb2SrPaSe4_gen_output0_spg_10_10_struct_000153_spg10_relaxed.cif,0.99636805,-5.461235529641922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2SrPaSe4_gen_output0_spg_10_10_struct_000153_spg10_relaxed.cif,-1.7765929,Rb2SrPaSe4_gen_output0_spg_10_10_struct_000153_spg10,4.5,1.5
CrystalFormer-alex20,formula_Rb2Sn2Hg2Pb3_gen_output0_spg_66_66_struct_000028_spg66_relaxed.cif,-0.0007401332,-7.064585458695477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Sn2Hg2Pb3_gen_output0_spg_66_66_struct_000028_spg66_relaxed.cif,-0.19544552,Rb2Sn2Hg2Pb3_gen_output0_spg_66_66_struct_000028_spg66,4.888888888888889,2.424158247696825
CrystalFormer-alex20,formula_Rb6Hg2PtO_gen_output8_spg_14_14_struct_000024_spg14_relaxed.cif,0.0008473955,-9.890493932295034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb6Hg2PtO_gen_output8_spg_14_14_struct_000024_spg14_relaxed.cif,-0.44687745,Rb6Hg2PtO_gen_output8_spg_14_14_struct_000024_spg14,3.6,3.3226495451672298
CrystalFormer-alex20,formula_Rb4Ag(BiBr4)3_gen_output0_spg_229_229_struct_000081_spg229_relaxed.cif,0.9970093,-0.9648587526898068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Ag(BiBr4)3_gen_output0_spg_229_229_struct_000081_spg229_relaxed.cif,-1.0726707,Rb4Ag(BiBr4)3_gen_output0_spg_229_229_struct_000081_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_PrTmPb_gen_output6_spg_63_63_struct_000070_spg63_relaxed.cif,-0.0006147884,-0.2544722545785569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrTmPb_gen_output6_spg_63_63_struct_000070_spg63_relaxed.cif,-0.44352287,PrTmPb_gen_output6_spg_63_63_struct_000070_spg63,7.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_Rb4TlCu3F12_gen_output1_spg_229_229_struct_000022_spg229_relaxed.cif,0.00014724582,-6.897670909783778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4TlCu3F12_gen_output1_spg_229_229_struct_000022_spg229_relaxed.cif,-2.390709,Rb4TlCu3F12_gen_output1_spg_229_229_struct_000022_spg229,4.5,4.153311931459037
CrystalFormer-alex20,formula_PrSm(TcO4)2_gen_output1_spg_82_82_struct_000029_spg82_relaxed.cif,1.0008937,-2.924483654040086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSm(TcO4)2_gen_output1_spg_82_82_struct_000029_spg82_relaxed.cif,-2.7762835,PrSm(TcO4)2_gen_output1_spg_82_82_struct_000029_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Rb2SmO12_gen_output0_spg_150_150_struct_000059_spg150_relaxed.cif,0.9981549,-0.0601349081929706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2SmO12_gen_output0_spg_150_150_struct_000059_spg150_relaxed.cif,-1.2662861,Rb2SmO12_gen_output0_spg_150_150_struct_000059_spg150,2.0,1.2649110640673518
CrystalFormer-alex20,formula_PtWAu_gen_output0_spg_129_129_struct_000151_spg129_relaxed.cif,7.6167285e-05,-0.2326342782780917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtWAu_gen_output0_spg_129_129_struct_000151_spg129_relaxed.cif,-0.2047347,PtWAu_gen_output0_spg_129_129_struct_000151_spg129,12.0,0.0
CrystalFormer-alex20,formula_Rb3Pr2ScS6_gen_output0_spg_12_12_struct_000107_spg12_relaxed.cif,0.9996053,-1.3639763572090413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Pr2ScS6_gen_output0_spg_12_12_struct_000107_spg12_relaxed.cif,-2.0662208,Rb3Pr2ScS6_gen_output0_spg_12_12_struct_000107_spg12,4.5,1.5
CrystalFormer-alex20,formula_PrSmGeTe_gen_output0_spg_160_160_struct_000156_spg160_relaxed.cif,0.00071444735,5.8986828326175344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSmGeTe_gen_output0_spg_160_160_struct_000156_spg160_relaxed.cif,-1.3140317,PrSmGeTe_gen_output0_spg_160_160_struct_000156_spg160,6.0,0.0
CrystalFormer-alex20,formula_Pt3Se4_gen_output0_spg_215_215_struct_000030_spg215_relaxed.cif,0.98128116,-1.082021893371972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt3Se4_gen_output0_spg_215_215_struct_000030_spg215_relaxed.cif,-0.54750496,Pt3Se4_gen_output0_spg_215_215_struct_000030_spg215,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Rb2BaIrO8_gen_output0_spg_118_118_struct_000008_spg118_relaxed.cif,-0.0024419762,-15.407931672563713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2BaIrO8_gen_output0_spg_118_118_struct_000008_spg118_relaxed.cif,-0.9574779,Rb2BaIrO8_gen_output0_spg_118_118_struct_000008_spg118,2.1666666666666665,1.21335164821342
CrystalFormer-alex20,formula_Pt_gen_output0_spg_142_142_struct_000000_spg142_relaxed.cif,-0.001650922,-1.54409058486589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt_gen_output0_spg_142_142_struct_000000_spg142_relaxed.cif,0.06050408,Pt_gen_output0_spg_142_142_struct_000000_spg142,7.0,0.0
CrystalFormer-alex20,formula_Rb3NaBr4_gen_output0_spg_13_13_struct_000041_spg13_relaxed.cif,0.99849594,-0.1464261037350587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3NaBr4_gen_output0_spg_13_13_struct_000041_spg13_relaxed.cif,-1.8708507,Rb3NaBr4_gen_output0_spg_13_13_struct_000041_spg13,5.25,0.82915619758885
CrystalFormer-alex20,formula_Rb2LiGeCl5_gen_output2_spg_36_36_struct_000029_spg36_relaxed.cif,0.9983269,-1.012601893253485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiGeCl5_gen_output2_spg_36_36_struct_000029_spg36_relaxed.cif,-1.9234364,Rb2LiGeCl5_gen_output2_spg_36_36_struct_000029_spg36,3.0,2.211083193570267
CrystalFormer-alex20,formula_Rb(Na5Hg)2_gen_output0_spg_69_69_struct_000046_spg69_relaxed.cif,-0.001958035,-1.429387862395667e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(Na5Hg)2_gen_output0_spg_69_69_struct_000046_spg69_relaxed.cif,-0.09303051,Rb(Na5Hg)2_gen_output0_spg_69_69_struct_000046_spg69,7.6923076923076925,3.830738337842687
CrystalFormer-alex20,formula_Pt5(Pb3Au)2_gen_output4_spg_8_8_struct_000090_spg8_relaxed.cif,-0.0011326894,-0.3763071445867668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt5(Pb3Au)2_gen_output4_spg_8_8_struct_000090_spg8_relaxed.cif,-0.122615606,Pt5(Pb3Au)2_gen_output4_spg_8_8_struct_000090_spg8,5.6923076923076925,1.6817854699288803
CrystalFormer-alex20,formula_Rb(CdSn)3_gen_output0_spg_176_176_struct_000148_spg176_relaxed.cif,0.0012807436,-5.012470065228406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(CdSn)3_gen_output0_spg_176_176_struct_000148_spg176_relaxed.cif,-0.087838225,Rb(CdSn)3_gen_output0_spg_176_176_struct_000148_spg176,6.285714285714286,2.3733211036908783
CrystalFormer-alex20,formula_Rb3Na_gen_output0_spg_167_167_struct_000178_spg167_relaxed.cif,0.0007954538,-0.0714694983377764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Na_gen_output0_spg_167_167_struct_000178_spg167_relaxed.cif,0.05199586,Rb3Na_gen_output0_spg_167_167_struct_000178_spg167,1.75,1.299038105676658
CrystalFormer-alex20,formula_Rb2SmO6_gen_output0_spg_128_128_struct_000006_spg128_relaxed.cif,0.0024891272,-4.850681804672314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2SmO6_gen_output0_spg_128_128_struct_000006_spg128_relaxed.cif,-1.2436935,Rb2SmO6_gen_output0_spg_128_128_struct_000006_spg128,3.3333333333333335,2.9059326290271157
CrystalFormer-alex20,formula_PrMg7_gen_output0_spg_51_51_struct_000038_spg51_relaxed.cif,0.00037587062,-2.1252464007719e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrMg7_gen_output0_spg_51_51_struct_000038_spg51_relaxed.cif,-0.051362485,PrMg7_gen_output0_spg_51_51_struct_000038_spg51,12.0,0.0
CrystalFormer-alex20,formula_PrSn3Au_gen_output0_spg_57_57_struct_000017_spg57_relaxed.cif,0.00093480945,-0.169693786939415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSn3Au_gen_output0_spg_57_57_struct_000017_spg57_relaxed.cif,-0.51225054,PrSn3Au_gen_output0_spg_57_57_struct_000017_spg57,6.2,3.1240998703626612
CrystalFormer-alex20,formula_Rb3TaWO3_gen_output0_spg_182_182_struct_000011_spg182_relaxed.cif,0.0010011755,-1.4568467336649202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3TaWO3_gen_output0_spg_182_182_struct_000011_spg182_relaxed.cif,-1.7002107,Rb3TaWO3_gen_output0_spg_182_182_struct_000011_spg182,3.75,1.5612494995995996
CrystalFormer-alex20,formula_Rb(HgI2)2_gen_output0_spg_97_97_struct_000021_spg97_relaxed.cif,0.9961803,-1.1193517329336642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(HgI2)2_gen_output0_spg_97_97_struct_000021_spg97_relaxed.cif,-0.85018575,Rb(HgI2)2_gen_output0_spg_97_97_struct_000021_spg97,3.4285714285714284,2.060315014550851
CrystalFormer-alex20,formula_Rb3SmO8_gen_output0_spg_121_121_struct_000056_spg121_relaxed.cif,1.0006484,-1.3382386214249449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3SmO8_gen_output0_spg_121_121_struct_000056_spg121_relaxed.cif,-1.4803468,Rb3SmO8_gen_output0_spg_121_121_struct_000056_spg121,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Rb2NaNpF6_gen_output1_spg_2_2_struct_000019_spg2_relaxed.cif,0.9992292,-0.8380166263212994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2NaNpF6_gen_output1_spg_2_2_struct_000019_spg2_relaxed.cif,-3.3357186,Rb2NaNpF6_gen_output1_spg_2_2_struct_000019_spg2,3.6,1.9595917942265426
CrystalFormer-alex20,formula_PrGeHRu_gen_output6_spg_129_129_struct_000018_spg129_relaxed.cif,0.70227194,-1.272438186380632e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrGeHRu_gen_output6_spg_129_129_struct_000018_spg129_relaxed.cif,-0.67744184,PrGeHRu_gen_output6_spg_129_129_struct_000018_spg129,4.0,0.0
CrystalFormer-alex20,formula_PrEuTmMg_gen_output2_spg_216_216_struct_000057_spg216_relaxed.cif,-0.00024230778,-1.7621579358288606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrEuTmMg_gen_output2_spg_216_216_struct_000057_spg216_relaxed.cif,0.016289875,PrEuTmMg_gen_output2_spg_216_216_struct_000057_spg216,8.0,0.0
CrystalFormer-alex20,formula_Rb4Na_gen_output1_spg_87_87_struct_000038_spg87_relaxed.cif,0.0030138046,-3.68062850745305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Na_gen_output1_spg_87_87_struct_000038_spg87_relaxed.cif,0.022011414,Rb4Na_gen_output1_spg_87_87_struct_000038_spg87,3.2,2.4
CrystalFormer-alex20,formula_Rb6PtAu2O_gen_output7_spg_14_14_struct_000035_spg14_relaxed.cif,0.0014473088,-6.385303803793113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb6PtAu2O_gen_output7_spg_14_14_struct_000035_spg14_relaxed.cif,-0.44178128,Rb6PtAu2O_gen_output7_spg_14_14_struct_000035_spg14,3.0,2.449489742783178
CrystalFormer-alex20,formula_PrTmCd_gen_output5_spg_129_129_struct_000038_spg129_relaxed.cif,-0.000732746,-5.266464417786772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrTmCd_gen_output5_spg_129_129_struct_000038_spg129_relaxed.cif,-0.19854714,PrTmCd_gen_output5_spg_129_129_struct_000038_spg129,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_PrTm3Pb2_gen_output1_spg_26_26_struct_000012_spg26_relaxed.cif,-0.0005505793,-9.92002571794826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrTm3Pb2_gen_output1_spg_26_26_struct_000012_spg26_relaxed.cif,-0.4452401,PrTm3Pb2_gen_output1_spg_26_26_struct_000012_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_Pr8Sm5_gen_output1_spg_87_87_struct_000001_spg87_relaxed.cif,-0.0006459132,-0.2292184467332792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr8Sm5_gen_output1_spg_87_87_struct_000001_spg87_relaxed.cif,0.014362961,Pr8Sm5_gen_output1_spg_87_87_struct_000001_spg87,12.0,0.0
CrystalFormer-alex20,formula_Pt7Rh4Au_gen_output3_spg_164_164_struct_000039_spg164_relaxed.cif,-0.00119536,-5.8011152052701726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt7Rh4Au_gen_output3_spg_164_164_struct_000039_spg164_relaxed.cif,-0.014135405,Pt7Rh4Au_gen_output3_spg_164_164_struct_000039_spg164,12.0,0.0
CrystalFormer-alex20,formula_Rb2ScAlS4_gen_output0_spg_22_22_struct_000003_spg22_relaxed.cif,0.99942434,-2.314191751399972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ScAlS4_gen_output0_spg_22_22_struct_000003_spg22_relaxed.cif,-1.757739,Rb2ScAlS4_gen_output0_spg_22_22_struct_000003_spg22,7.0,7.54983443527075
CrystalFormer-alex20,formula_Rb2ScF6_gen_output0_spg_162_162_struct_000086_spg162_relaxed.cif,1.0008168,-1.2710196885863965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ScF6_gen_output0_spg_162_162_struct_000086_spg162_relaxed.cif,-3.2769706,Rb2ScF6_gen_output0_spg_162_162_struct_000086_spg162,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_PrSmInAu_gen_output1_spg_99_99_struct_000004_spg99_relaxed.cif,-0.00034978986,-0.0347228927578783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSmInAu_gen_output1_spg_99_99_struct_000004_spg99_relaxed.cif,-0.6375818,PrSmInAu_gen_output1_spg_99_99_struct_000004_spg99,8.0,0.0
CrystalFormer-alex20,formula_Rb2MgBeO4_gen_output0_spg_70_70_struct_000028_spg70_relaxed.cif,1.0002042,-1.418708176968866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2MgBeO4_gen_output0_spg_70_70_struct_000028_spg70_relaxed.cif,-1.8263395,Rb2MgBeO4_gen_output0_spg_70_70_struct_000028_spg70,2.5,1.5
CrystalFormer-alex20,formula_Rb2CaInAs2_gen_output0_spg_72_72_struct_000038_spg72_relaxed.cif,0.009514868,1.0308555836451296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CaInAs2_gen_output0_spg_72_72_struct_000038_spg72_relaxed.cif,-0.6192956,Rb2CaInAs2_gen_output0_spg_72_72_struct_000038_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Rb2AgHgBr4_gen_output0_spg_70_70_struct_000060_spg70_relaxed.cif,0.00088777766,-1.0755808178669677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2AgHgBr4_gen_output0_spg_70_70_struct_000060_spg70_relaxed.cif,-1.2911788,Rb2AgHgBr4_gen_output0_spg_70_70_struct_000060_spg70,3.5,1.6583123951777
CrystalFormer-alex20,formula_Rb2Tl(IO)2_gen_output8_spg_139_139_struct_000088_spg139_relaxed.cif,-0.0032843426,-9.072201277291455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Tl(IO)2_gen_output8_spg_139_139_struct_000088_spg139_relaxed.cif,-1.2535465,Rb2Tl(IO)2_gen_output8_spg_139_139_struct_000088_spg139,3.7142857142857144,1.1605769149479943
CrystalFormer-alex20,formula_PrTmZnHg_gen_output0_spg_99_99_struct_000021_spg99_relaxed.cif,-0.0012288652,-0.0306294329333743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrTmZnHg_gen_output0_spg_99_99_struct_000021_spg99_relaxed.cif,-0.40518677,PrTmZnHg_gen_output0_spg_99_99_struct_000021_spg99,8.5,0.5
CrystalFormer-alex20,formula_Rb3Al2H_gen_output0_spg_108_108_struct_000035_spg108_relaxed.cif,0.99676335,-0.0185872780327248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Al2H_gen_output0_spg_108_108_struct_000035_spg108_relaxed.cif,0.2066007,Rb3Al2H_gen_output0_spg_108_108_struct_000035_spg108,2.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_PtPb3_gen_output0_spg_1_1_struct_000220_spg1_relaxed.cif,-0.0007622577,-0.4464334834955256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtPb3_gen_output0_spg_1_1_struct_000220_spg1_relaxed.cif,-0.12238237,PtPb3_gen_output0_spg_1_1_struct_000220_spg1,3.5,2.692582403567252
CrystalFormer-alex20,formula_Pr8Ge5Pb_gen_output0_spg_82_82_struct_000003_spg82_relaxed.cif,-0.0005381219,-4.679649609636985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr8Ge5Pb_gen_output0_spg_82_82_struct_000003_spg82_relaxed.cif,-0.7463378,Pr8Ge5Pb_gen_output0_spg_82_82_struct_000003_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Rb2BeF_gen_output0_spg_181_181_struct_000027_spg181_relaxed.cif,0.9943118,-17.108360991445956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2BeF_gen_output0_spg_181_181_struct_000027_spg181_relaxed.cif,-1.1801548,Rb2BeF_gen_output0_spg_181_181_struct_000027_spg181,3.0,1.0
CrystalFormer-alex20,formula_Rb5(HgTe)4_gen_output1_spg_87_87_struct_000044_spg87_relaxed.cif,0.99304557,-1.2330857815711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb5(HgTe)4_gen_output1_spg_87_87_struct_000044_spg87_relaxed.cif,-0.74027,Rb5(HgTe)4_gen_output1_spg_87_87_struct_000044_spg87,3.3846153846153846,2.527950265408459
CrystalFormer-alex20,formula_Rb2CeI5F_gen_output2_spg_107_107_struct_000002_spg107_relaxed.cif,0.9997164,-1.0549637662122875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CeI5F_gen_output2_spg_107_107_struct_000002_spg107_relaxed.cif,-1.997341,Rb2CeI5F_gen_output2_spg_107_107_struct_000002_spg107,2.5555555555555554,2.910177967490843
CrystalFormer-alex20,formula_PrSm(SbO4)2_gen_output1_spg_82_82_struct_000014_spg82_relaxed.cif,1.0001223,-0.3176483481654406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSm(SbO4)2_gen_output1_spg_82_82_struct_000014_spg82_relaxed.cif,-2.7391193,PrSm(SbO4)2_gen_output1_spg_82_82_struct_000014_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Rb2CeSnTe5_gen_output2_spg_36_36_struct_000012_spg36_relaxed.cif,0.9985486,-1.2871148885657255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CeSnTe5_gen_output2_spg_36_36_struct_000012_spg36_relaxed.cif,-1.1574373,Rb2CeSnTe5_gen_output2_spg_36_36_struct_000012_spg36,2.888888888888889,1.9688939051854832
CrystalFormer-alex20,formula_Rb(AsP)2_gen_output0_spg_4_4_struct_000046_spg4_relaxed.cif,0.9999474,-0.0549409328368027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(AsP)2_gen_output0_spg_4_4_struct_000046_spg4_relaxed.cif,-0.3214704,Rb(AsP)2_gen_output0_spg_4_4_struct_000046_spg4,4.0,3.03315017762062
CrystalFormer-alex20,formula_Pr8Tl5Sn_gen_output1_spg_82_82_struct_000027_spg82_relaxed.cif,0.00077787787,7.49872863486629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr8Tl5Sn_gen_output1_spg_82_82_struct_000027_spg82_relaxed.cif,-0.4210397,Pr8Tl5Sn_gen_output1_spg_82_82_struct_000027_spg82,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Rb3GeS4_gen_output0_spg_215_215_struct_000038_spg215_relaxed.cif,0.99968636,-0.0947303596618266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3GeS4_gen_output0_spg_215_215_struct_000038_spg215_relaxed.cif,-1.1507431,Rb3GeS4_gen_output0_spg_215_215_struct_000038_spg215,2.5,1.5
CrystalFormer-alex20,formula_Rb3SrCd2H9_gen_output4_spg_164_164_struct_000013_spg164_relaxed.cif,0.99837875,-10.556685414506823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3SrCd2H9_gen_output4_spg_164_164_struct_000013_spg164_relaxed.cif,-0.3030125,Rb3SrCd2H9_gen_output4_spg_164_164_struct_000013_spg164,4.0,3.5777087639996634
CrystalFormer-alex20,formula_PrDy2_gen_output2_spg_107_107_struct_000007_spg107_relaxed.cif,-0.00086165965,-0.263831540873103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDy2_gen_output2_spg_107_107_struct_000007_spg107_relaxed.cif,0.019726455,PrDy2_gen_output2_spg_107_107_struct_000007_spg107,12.0,0.0
CrystalFormer-alex20,formula_Rb3Na2Hg9_gen_output5_spg_71_71_struct_000070_spg71_relaxed.cif,-0.002022855,1.8017679460508427e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Na2Hg9_gen_output5_spg_71_71_struct_000070_spg71_relaxed.cif,-0.25652128,Rb3Na2Hg9_gen_output5_spg_71_71_struct_000070_spg71,7.142857142857143,2.1665358411575855
CrystalFormer-alex20,formula_Rb2CeErO4_gen_output1_spg_10_10_struct_000049_spg10_relaxed.cif,0.99883866,-1.358863679443805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CeErO4_gen_output1_spg_10_10_struct_000049_spg10_relaxed.cif,-3.0424762,Rb2CeErO4_gen_output1_spg_10_10_struct_000049_spg10,4.5,1.5
CrystalFormer-alex20,formula_PrHoInGa_gen_output0_spg_99_99_struct_000010_spg99_relaxed.cif,-0.0008392446,-6.516253577210104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrHoInGa_gen_output0_spg_99_99_struct_000010_spg99_relaxed.cif,-0.5463098,PrHoInGa_gen_output0_spg_99_99_struct_000010_spg99,8.0,0.0
CrystalFormer-alex20,formula_Pr4IrRh2_gen_output0_spg_24_24_struct_000000_spg24_relaxed.cif,-0.0007990375,7.298578402348412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4IrRh2_gen_output0_spg_24_24_struct_000000_spg24_relaxed.cif,-0.5925843,Pr4IrRh2_gen_output0_spg_24_24_struct_000000_spg24,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Rb2Na(UTe3)2_gen_output0_spg_12_12_struct_000032_spg12_relaxed.cif,-0.0012015253,-5.8303086849119583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Na(UTe3)2_gen_output0_spg_12_12_struct_000032_spg12_relaxed.cif,-1.4025967,Rb2Na(UTe3)2_gen_output0_spg_12_12_struct_000032_spg12,4.363636363636363,1.4937887931959077
CrystalFormer-alex20,formula_Rb3Y2FeO6_gen_output2_spg_12_12_struct_000034_spg12_relaxed.cif,0.99879897,-1.9871833603538734e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Y2FeO6_gen_output2_spg_12_12_struct_000034_spg12_relaxed.cif,-2.5337071,Rb3Y2FeO6_gen_output2_spg_12_12_struct_000034_spg12,4.5,1.5
CrystalFormer-alex20,formula_PrSm3In4_gen_output0_spg_51_51_struct_000006_spg51_relaxed.cif,-0.00015972182,-6.630453378912629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSm3In4_gen_output0_spg_51_51_struct_000006_spg51_relaxed.cif,-0.46217978,PrSm3In4_gen_output0_spg_51_51_struct_000006_spg51,8.0,0.0
CrystalFormer-alex20,formula_Rb3CdHg_gen_output0_spg_40_40_struct_000038_spg40_relaxed.cif,0.0014540404,-0.2273444508533119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3CdHg_gen_output0_spg_40_40_struct_000038_spg40_relaxed.cif,-0.17527378,Rb3CdHg_gen_output0_spg_40_40_struct_000038_spg40,2.8,0.7483314773547883
CrystalFormer-alex20,formula_PrZnSi2_gen_output12_spg_63_63_struct_000025_spg63_relaxed.cif,-0.0006251484,-5.990887135887385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrZnSi2_gen_output12_spg_63_63_struct_000025_spg63_relaxed.cif,-0.5064453,PrZnSi2_gen_output12_spg_63_63_struct_000025_spg63,6.5,4.387482193696061
CrystalFormer-alex20,formula_Rb2ZnCd3In4_gen_output1_spg_115_115_struct_000044_spg115_relaxed.cif,-0.00255768,-0.7961948709586574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ZnCd3In4_gen_output1_spg_115_115_struct_000044_spg115_relaxed.cif,-0.10617341,Rb2ZnCd3In4_gen_output1_spg_115_115_struct_000044_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Rb2HN2O3_gen_output0_spg_224_224_struct_000001_spg224_relaxed.cif,-0.000483796,-10.781852874882832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2HN2O3_gen_output0_spg_224_224_struct_000001_spg224_relaxed.cif,0.6393688,Rb2HN2O3_gen_output0_spg_224_224_struct_000001_spg224,8.0,0.0
CrystalFormer-alex20,formula_Rb2CuWO4_gen_output0_spg_70_70_struct_000033_spg70_relaxed.cif,0.99440813,-2.247743491759022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CuWO4_gen_output0_spg_70_70_struct_000033_spg70_relaxed.cif,-1.6792399,Rb2CuWO4_gen_output0_spg_70_70_struct_000033_spg70,2.5,1.5
CrystalFormer-alex20,formula_Rb2LiIO6_gen_output1_spg_31_31_struct_000061_spg31_relaxed.cif,0.9977479,-0.1279512081340602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiIO6_gen_output1_spg_31_31_struct_000061_spg31_relaxed.cif,-1.4644154,Rb2LiIO6_gen_output1_spg_31_31_struct_000061_spg31,2.2,0.9797958971132711
CrystalFormer-alex20,formula_Rb2SrH6Rh_gen_output6_spg_164_164_struct_000076_spg164_relaxed.cif,0.0003651455,-4.1068646997151533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2SrH6Rh_gen_output6_spg_164_164_struct_000076_spg164_relaxed.cif,-0.49968317,Rb2SrH6Rh_gen_output6_spg_164_164_struct_000076_spg164,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Rb6NaLiTl_gen_output0_spg_146_146_struct_000096_spg146_relaxed.cif,-0.0010550283,-1.109123841102212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb6NaLiTl_gen_output0_spg_146_146_struct_000096_spg146_relaxed.cif,-0.020600915,Rb6NaLiTl_gen_output0_spg_146_146_struct_000096_spg146,5.222222222222222,3.258417399692262
CrystalFormer-alex20,formula_Pr4Er2Sc3_gen_output0_spg_66_66_struct_000002_spg66_relaxed.cif,-0.0017758049,-0.9380604668515666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4Er2Sc3_gen_output0_spg_66_66_struct_000002_spg66_relaxed.cif,0.10412997,Pr4Er2Sc3_gen_output0_spg_66_66_struct_000002_spg66,8.0,3.4318767136623336
CrystalFormer-alex20,formula_PrNdAuS3_gen_output0_spg_40_40_struct_000043_spg40_relaxed.cif,0.9985361,-1.7424994169740822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNdAuS3_gen_output0_spg_40_40_struct_000043_spg40_relaxed.cif,-1.8445842,PrNdAuS3_gen_output0_spg_40_40_struct_000043_spg40,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_PrDyZn2_gen_output0_spg_123_123_struct_000067_spg123_relaxed.cif,-0.001573801,-6.310062219685813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDyZn2_gen_output0_spg_123_123_struct_000067_spg123_relaxed.cif,-0.313092,PrDyZn2_gen_output0_spg_123_123_struct_000067_spg123,8.0,0.0
CrystalFormer-alex20,formula_PrNdIr_gen_output0_spg_43_43_struct_000045_spg43_relaxed.cif,0.00020466745,-0.1958085192206073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNdIr_gen_output0_spg_43_43_struct_000045_spg43_relaxed.cif,-0.5212442,PrNdIr_gen_output0_spg_43_43_struct_000045_spg43,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Rb2YI6_gen_output0_spg_186_186_struct_000117_spg186_relaxed.cif,0.9981339,-2.593975173894745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2YI6_gen_output0_spg_186_186_struct_000117_spg186_relaxed.cif,-1.6165993,Rb2YI6_gen_output0_spg_186_186_struct_000117_spg186,2.0,1.632993161855452
CrystalFormer-alex20,formula_Rb(PdO2)2_gen_output0_spg_88_88_struct_000053_spg88_relaxed.cif,0.001077421,-1.5306269379422282e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(PdO2)2_gen_output0_spg_88_88_struct_000053_spg88_relaxed.cif,-1.0275131,Rb(PdO2)2_gen_output0_spg_88_88_struct_000053_spg88,3.4285714285714284,2.0603150145508513
CrystalFormer-alex20,formula_Rb2LiOsN4_gen_output0_spg_70_70_struct_000034_spg70_relaxed.cif,0.9965422,-1.4440460477588306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiOsN4_gen_output0_spg_70_70_struct_000034_spg70_relaxed.cif,-0.28810787,Rb2LiOsN4_gen_output0_spg_70_70_struct_000034_spg70,3.5,2.8722813232690143
CrystalFormer-alex20,formula_PrZnSn_gen_output6_spg_139_139_struct_000070_spg139_relaxed.cif,-0.000414446,-6.606349444478668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrZnSn_gen_output6_spg_139_139_struct_000070_spg139_relaxed.cif,-0.609588,PrZnSn_gen_output6_spg_139_139_struct_000070_spg139,9.666666666666666,1.699673171197595
CrystalFormer-alex20,formula_Rb2SiPtSe4_gen_output0_spg_70_70_struct_000035_spg70_relaxed.cif,0.9979054,-0.7322323400333294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2SiPtSe4_gen_output0_spg_70_70_struct_000035_spg70_relaxed.cif,-1.0682855,Rb2SiPtSe4_gen_output0_spg_70_70_struct_000035_spg70,3.25,1.299038105676658
CrystalFormer-alex20,formula_Pr4TmS5_gen_output0_spg_87_87_struct_000003_spg87_relaxed.cif,-0.00074018165,-1.615558210993485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4TmS5_gen_output0_spg_87_87_struct_000003_spg87_relaxed.cif,-2.2653384,Pr4TmS5_gen_output0_spg_87_87_struct_000003_spg87,6.0,0.0
CrystalFormer-alex20,formula_PtRh_gen_output0_spg_187_187_struct_000169_spg187_relaxed.cif,-0.002022706,-7.06734380896328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtRh_gen_output0_spg_187_187_struct_000169_spg187_relaxed.cif,-0.013520226,PtRh_gen_output0_spg_187_187_struct_000169_spg187,12.0,0.0
CrystalFormer-alex20,formula_Pr4Nd2HoEr_gen_output0_spg_47_47_struct_000021_spg47_relaxed.cif,-0.00048432127,-0.2660766551676383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4Nd2HoEr_gen_output0_spg_47_47_struct_000021_spg47_relaxed.cif,0.014674768,Pr4Nd2HoEr_gen_output0_spg_47_47_struct_000021_spg47,12.0,0.0
CrystalFormer-alex20,formula_Rb3Li2YCl9_gen_output0_spg_164_164_struct_000004_spg164_relaxed.cif,1.0005679,-0.4894554223055569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Li2YCl9_gen_output0_spg_164_164_struct_000004_spg164_relaxed.cif,-2.309481,Rb3Li2YCl9_gen_output0_spg_164_164_struct_000004_spg164,4.8,3.9191835884530852
CrystalFormer-alex20,formula_Rb2Cu2Se5_gen_output0_spg_46_46_struct_000006_spg46_relaxed.cif,0.9990231,-0.7775586772470535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Cu2Se5_gen_output0_spg_46_46_struct_000006_spg46_relaxed.cif,-0.7092608,Rb2Cu2Se5_gen_output0_spg_46_46_struct_000006_spg46,4.888888888888889,2.9228769862146455
CrystalFormer-alex20,formula_Rb2TlCr2(CuCl)2_gen_output0_spg_150_150_struct_000061_spg150_relaxed.cif,0.002594512,-1.2823138414578568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2TlCr2(CuCl)2_gen_output0_spg_150_150_struct_000061_spg150_relaxed.cif,-0.6840745,Rb2TlCr2(CuCl)2_gen_output0_spg_150_150_struct_000061_spg150,4.888888888888889,1.7284832429004495
CrystalFormer-alex20,formula_PrAgS2_gen_output0_spg_113_113_struct_000036_spg113_relaxed.cif,0.99982417,-1.277979479762021e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrAgS2_gen_output0_spg_113_113_struct_000036_spg113_relaxed.cif,-1.5036975,PrAgS2_gen_output0_spg_113_113_struct_000036_spg113,5.0,0.7071067811865476
CrystalFormer-alex20,formula_Rb5NaCd2_gen_output0_spg_140_140_struct_000057_spg140_relaxed.cif,-0.00430369,-4.369809553587209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb5NaCd2_gen_output0_spg_140_140_struct_000057_spg140_relaxed.cif,-0.0010470003,Rb5NaCd2_gen_output0_spg_140_140_struct_000057_spg140,4.25,2.165063509461097
CrystalFormer-alex20,formula_Rb2UGeSe4_gen_output1_spg_10_10_struct_000071_spg10_relaxed.cif,-0.0012410507,-1.7298230423431054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2UGeSe4_gen_output1_spg_10_10_struct_000071_spg10_relaxed.cif,-1.2814128,Rb2UGeSe4_gen_output1_spg_10_10_struct_000071_spg10,4.5,1.5
CrystalFormer-alex20,formula_Rb(ZnAu)3_gen_output0_spg_223_223_struct_000041_spg223_relaxed.cif,-0.0018169098,-1.4152527970568654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(ZnAu)3_gen_output0_spg_223_223_struct_000041_spg223_relaxed.cif,-0.25835544,Rb(ZnAu)3_gen_output0_spg_223_223_struct_000041_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_PrDyZn_gen_output0_spg_107_107_struct_000121_spg107_relaxed.cif,-0.00092227757,-2.634271962630905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDyZn_gen_output0_spg_107_107_struct_000121_spg107_relaxed.cif,-0.20540354,PrDyZn_gen_output0_spg_107_107_struct_000121_spg107,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Rb2HgTe3_gen_output0_spg_69_69_struct_000054_spg69_relaxed.cif,0.99764454,-0.5450106125482895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2HgTe3_gen_output0_spg_69_69_struct_000054_spg69_relaxed.cif,-0.56922144,Rb2HgTe3_gen_output0_spg_69_69_struct_000054_spg69,5.5,4.9916597106239795
CrystalFormer-alex20,formula_Rb(Na2Tl)2_gen_output1_spg_136_136_struct_000058_spg136_relaxed.cif,-0.0010805689,-1.0493088843166897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(Na2Tl)2_gen_output1_spg_136_136_struct_000058_spg136_relaxed.cif,-0.09386438,Rb(Na2Tl)2_gen_output1_spg_136_136_struct_000058_spg136,6.0,1.6903085094570331
CrystalFormer-alex20,formula_Pr4Pt2Au_gen_output0_spg_122_122_struct_000245_spg122_relaxed.cif,-0.0006877035,-0.0644308780415525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4Pt2Au_gen_output0_spg_122_122_struct_000245_spg122_relaxed.cif,-0.85247886,Pr4Pt2Au_gen_output0_spg_122_122_struct_000245_spg122,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Rb2GeS3_gen_output1_spg_36_36_struct_000088_spg36_relaxed.cif,0.9986044,-0.1627509606982888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2GeS3_gen_output1_spg_36_36_struct_000088_spg36_relaxed.cif,-1.0531434,Rb2GeS3_gen_output1_spg_36_36_struct_000088_spg36,3.0,3.0550504633038935
CrystalFormer-alex20,formula_Rb(AlSb)3_gen_output0_spg_223_223_struct_000053_spg223_relaxed.cif,0.99726915,-0.0999842282798893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(AlSb)3_gen_output0_spg_223_223_struct_000053_spg223_relaxed.cif,-0.28581706,Rb(AlSb)3_gen_output0_spg_223_223_struct_000053_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_PrHoCuHg_gen_output0_spg_99_99_struct_000029_spg99_relaxed.cif,-0.0016002953,-0.0105140369848004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrHoCuHg_gen_output0_spg_99_99_struct_000029_spg99_relaxed.cif,-0.31780127,PrHoCuHg_gen_output0_spg_99_99_struct_000029_spg99,8.5,0.5
CrystalFormer-alex20,formula_PrHf2CoN4_gen_output7_spg_63_63_struct_000000_spg63_relaxed.cif,0.0008925609,-4.270298451931937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrHf2CoN4_gen_output7_spg_63_63_struct_000000_spg63_relaxed.cif,-1.494329,PrHf2CoN4_gen_output7_spg_63_63_struct_000000_spg63,3.75,1.479019945774904
CrystalFormer-alex20,formula_Rb2CuClF5_gen_output0_spg_107_107_struct_000127_spg107_relaxed.cif,0.014984591,-0.0216839025571988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CuClF5_gen_output0_spg_107_107_struct_000127_spg107_relaxed.cif,-2.2297876,Rb2CuClF5_gen_output0_spg_107_107_struct_000127_spg107,3.888888888888889,4.507880616689065
CrystalFormer-alex20,formula_Rb2Sc(AsSe3)2_gen_output0_spg_147_147_struct_000107_spg147_relaxed.cif,0.99873257,-8.610552491925428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Sc(AsSe3)2_gen_output0_spg_147_147_struct_000107_spg147_relaxed.cif,-1.0522208,Rb2Sc(AsSe3)2_gen_output0_spg_147_147_struct_000107_spg147,3.4545454545454546,3.4208886767685054
CrystalFormer-alex20,formula_Rb2As2Ir_gen_output0_spg_205_205_struct_000039_spg205_relaxed.cif,0.99673784,-1.9660940722965896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2As2Ir_gen_output0_spg_205_205_struct_000039_spg205_relaxed.cif,-0.44701424,Rb2As2Ir_gen_output0_spg_205_205_struct_000039_spg205,2.4,1.3564659966250534
CrystalFormer-alex20,formula_Pr4Ho4Zn_gen_output0_spg_58_58_struct_000016_spg58_relaxed.cif,-0.0013867505,-0.7431661743433927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4Ho4Zn_gen_output0_spg_58_58_struct_000016_spg58_relaxed.cif,-0.032386735,Pr4Ho4Zn_gen_output0_spg_58_58_struct_000016_spg58,9.555555555555555,3.4995590551163605
CrystalFormer-alex20,formula_PrErInAu_gen_output0_spg_99_99_struct_000015_spg99_relaxed.cif,-0.00038846955,-0.0555020519316148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrErInAu_gen_output0_spg_99_99_struct_000015_spg99_relaxed.cif,-0.6687629,PrErInAu_gen_output0_spg_99_99_struct_000015_spg99,8.5,3.2015621187164243
CrystalFormer-alex20,formula_PrNdCo4_gen_output1_spg_47_47_struct_000011_spg47_relaxed.cif,-0.002066031,-5.0042611551646855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNdCo4_gen_output1_spg_47_47_struct_000011_spg47_relaxed.cif,-0.12959899,PrNdCo4_gen_output1_spg_47_47_struct_000011_spg47,6.0,4.242640687119285
CrystalFormer-alex20,formula_PrTl2BiTe4_gen_output0_spg_10_10_struct_000275_spg10_relaxed.cif,1.0001901,-0.2574526295798273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrTl2BiTe4_gen_output0_spg_10_10_struct_000275_spg10_relaxed.cif,-0.81673396,PrTl2BiTe4_gen_output0_spg_10_10_struct_000275_spg10,6.0,0.0
CrystalFormer-alex20,formula_Pt7Au2_gen_output0_spg_162_162_struct_000000_spg162_relaxed.cif,-0.0011154078,-0.062547328632971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt7Au2_gen_output0_spg_162_162_struct_000000_spg162_relaxed.cif,0.0010139793,Pt7Au2_gen_output0_spg_162_162_struct_000000_spg162,12.0,0.0
CrystalFormer-alex20,formula_Pt2Rh_gen_output1_spg_141_141_struct_000000_spg141_relaxed.cif,-0.0006840266,-6.881906642497512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt2Rh_gen_output1_spg_141_141_struct_000000_spg141_relaxed.cif,-0.030406311,Pt2Rh_gen_output1_spg_141_141_struct_000000_spg141,12.0,0.0
CrystalFormer-alex20,formula_Pr8Ge3PtI4_gen_output7_spg_166_166_struct_000016_spg166_relaxed.cif,0.000531476,-1.1545649525696945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr8Ge3PtI4_gen_output7_spg_166_166_struct_000016_spg166_relaxed.cif,-1.1799252,Pr8Ge3PtI4_gen_output7_spg_166_166_struct_000016_spg166,4.5,1.5
CrystalFormer-alex20,formula_Rb5Sb2As_gen_output1_spg_59_59_struct_000039_spg59_relaxed.cif,0.99785113,-0.7937086045301104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb5Sb2As_gen_output1_spg_59_59_struct_000039_spg59_relaxed.cif,-0.38507885,Rb5Sb2As_gen_output1_spg_59_59_struct_000039_spg59,2.0,1.224744871391589
CrystalFormer-alex20,formula_Rb2CdGaSb2_gen_output0_spg_72_72_struct_000020_spg72_relaxed.cif,0.99657345,-1.1929972569478137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CdGaSb2_gen_output0_spg_72_72_struct_000020_spg72_relaxed.cif,-0.37532616,Rb2CdGaSb2_gen_output0_spg_72_72_struct_000020_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Rb2In4Hg5_gen_output0_spg_69_69_struct_000043_spg69_relaxed.cif,-0.0018544048,-0.6550656334147906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2In4Hg5_gen_output0_spg_69_69_struct_000043_spg69_relaxed.cif,-0.13833505,Rb2In4Hg5_gen_output0_spg_69_69_struct_000043_spg69,6.909090909090909,4.337040160682386
CrystalFormer-alex20,formula_Rb4CaF4_gen_output0_spg_87_87_struct_000079_spg87_relaxed.cif,0.99940944,-9.036465870661237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4CaF4_gen_output0_spg_87_87_struct_000079_spg87_relaxed.cif,-2.8761308,Rb4CaF4_gen_output0_spg_87_87_struct_000079_spg87,2.2222222222222223,1.133115447465063
CrystalFormer-alex20,formula_Rb2CdAuS4_gen_output1_spg_5_5_struct_000060_spg5_relaxed.cif,0.99650955,-0.0174331928342157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CdAuS4_gen_output1_spg_5_5_struct_000060_spg5_relaxed.cif,-0.91675496,Rb2CdAuS4_gen_output1_spg_5_5_struct_000060_spg5,2.5,1.5
CrystalFormer-alex20,formula_PrDy4Er_gen_output0_spg_51_51_struct_000018_spg51_relaxed.cif,-0.000787884,-1.192810208135005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDy4Er_gen_output0_spg_51_51_struct_000018_spg51_relaxed.cif,0.050887346,PrDy4Er_gen_output0_spg_51_51_struct_000018_spg51,8.0,4.242640687119285
CrystalFormer-alex20,formula_Rb4Cd3AuF12_gen_output0_spg_229_229_struct_000029_spg229_relaxed.cif,0.9976529,-1.6943329628961088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Cd3AuF12_gen_output0_spg_229_229_struct_000029_spg229_relaxed.cif,-2.5220742,Rb4Cd3AuF12_gen_output0_spg_229_229_struct_000029_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Rb(TlTe)6_gen_output2_spg_71_71_struct_000090_spg71_relaxed.cif,-0.0012469403,-1.1279220487519537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(TlTe)6_gen_output2_spg_71_71_struct_000090_spg71_relaxed.cif,-0.30471945,Rb(TlTe)6_gen_output2_spg_71_71_struct_000090_spg71,8.615384615384615,1.902971827208151
CrystalFormer-alex20,formula_Rb(PtPb3)4_gen_output1_spg_204_204_struct_000020_spg204_relaxed.cif,-0.0015209429,-1.0414578541985098e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(PtPb3)4_gen_output1_spg_204_204_struct_000020_spg204_relaxed.cif,-0.1482327,Rb(PtPb3)4_gen_output1_spg_204_204_struct_000020_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_PrI2BrCl_gen_output0_spg_70_70_struct_000096_spg70_relaxed.cif,0.9984766,-0.366205676708207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrI2BrCl_gen_output0_spg_70_70_struct_000096_spg70_relaxed.cif,-1.9052509,PrI2BrCl_gen_output0_spg_70_70_struct_000096_spg70,1.6,0.8
CrystalFormer-alex20,formula_Rb2Te5_gen_output0_spg_72_72_struct_000077_spg72_relaxed.cif,0.999485,-1.0588908278629503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Te5_gen_output0_spg_72_72_struct_000077_spg72_relaxed.cif,-0.582839,Rb2Te5_gen_output0_spg_72_72_struct_000077_spg72,3.7142857142857144,0.880630571852711
CrystalFormer-alex20,formula_Rb2Hg2TeCl2_gen_output0_spg_109_109_struct_000208_spg109_relaxed.cif,0.997753,-1.5886229664934546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Hg2TeCl2_gen_output0_spg_109_109_struct_000208_spg109_relaxed.cif,-1.3516855,Rb2Hg2TeCl2_gen_output0_spg_109_109_struct_000208_spg109,2.857142857142857,0.63887656499994
CrystalFormer-alex20,formula_Rb2LiSiTe2_gen_output1_spg_72_72_struct_000037_spg72_relaxed.cif,0.995008,-5.730256278563541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiSiTe2_gen_output1_spg_72_72_struct_000037_spg72_relaxed.cif,-0.8909738,Rb2LiSiTe2_gen_output1_spg_72_72_struct_000037_spg72,4.666666666666667,2.1343747458109497
CrystalFormer-alex20,formula_PrNiP_gen_output4_spg_187_187_struct_000038_spg187_relaxed.cif,-0.0010981858,-7.65510831730249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNiP_gen_output4_spg_187_187_struct_000038_spg187_relaxed.cif,-1.1413754,PrNiP_gen_output4_spg_187_187_struct_000038_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Rb2ScGaI6_gen_output8_spg_14_14_struct_000008_spg14_relaxed.cif,0.9981785,-0.0213612907942015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ScGaI6_gen_output8_spg_14_14_struct_000008_spg14_relaxed.cif,-1.4694513,Rb2ScGaI6_gen_output8_spg_14_14_struct_000008_spg14,3.2,2.7129319932501077
CrystalFormer-alex20,formula_Rb2IrO_gen_output0_spg_16_16_struct_000002_spg16_relaxed.cif,0.00032766908,-2.290264723764697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2IrO_gen_output0_spg_16_16_struct_000002_spg16_relaxed.cif,0.6067877,Rb2IrO_gen_output0_spg_16_16_struct_000002_spg16,2.0,0.0
CrystalFormer-alex20,formula_Rb3NaHg6_gen_output0_spg_167_167_struct_000096_spg167_relaxed.cif,-0.0013201796,-0.2264967380638529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3NaHg6_gen_output0_spg_167_167_struct_000096_spg167_relaxed.cif,-0.2649025,Rb3NaHg6_gen_output0_spg_167_167_struct_000096_spg167,3.6,1.9595917942265428
CrystalFormer-alex20,formula_Rb2HoThTe4_gen_output1_spg_10_10_struct_000064_spg10_relaxed.cif,0.9969009,-6.10669761204318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2HoThTe4_gen_output1_spg_10_10_struct_000064_spg10_relaxed.cif,-1.564289,Rb2HoThTe4_gen_output1_spg_10_10_struct_000064_spg10,4.5,1.5
CrystalFormer-alex20,formula_PrMgAlSn_gen_output0_spg_99_99_struct_000077_spg99_relaxed.cif,0.000118557364,-2.079734850603507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrMgAlSn_gen_output0_spg_99_99_struct_000077_spg99_relaxed.cif,-0.4122791,PrMgAlSn_gen_output0_spg_99_99_struct_000077_spg99,6.75,1.7853571071357126
CrystalFormer-alex20,formula_Rb5Na3_gen_output0_spg_51_51_struct_000067_spg51_relaxed.cif,-0.0014122948,-0.5620003834568165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb5Na3_gen_output0_spg_51_51_struct_000067_spg51_relaxed.cif,0.0073935688,Rb5Na3_gen_output0_spg_51_51_struct_000067_spg51,8.75,2.165063509461097
CrystalFormer-alex20,formula_Rb4Hg12Ir_gen_output0_spg_229_229_struct_000079_spg229_relaxed.cif,-0.00031021237,-0.640833527233691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb4Hg12Ir_gen_output0_spg_229_229_struct_000079_spg229_relaxed.cif,-0.1170128,Rb4Hg12Ir_gen_output0_spg_229_229_struct_000079_spg229,7.764705882352941,5.185153146126827
CrystalFormer-alex20,formula_Rb2CdBi2Pd_gen_output0_spg_72_72_struct_000041_spg72_relaxed.cif,-0.0008289106,-1.108257085380289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CdBi2Pd_gen_output0_spg_72_72_struct_000041_spg72_relaxed.cif,-0.29802024,Rb2CdBi2Pd_gen_output0_spg_72_72_struct_000041_spg72,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Rb5(TeCl)2_gen_output0_spg_64_64_struct_000072_spg64_relaxed.cif,0.9989543,-2.2672066178726022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb5(TeCl)2_gen_output0_spg_64_64_struct_000072_spg64_relaxed.cif,-1.649007,Rb5(TeCl)2_gen_output0_spg_64_64_struct_000072_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_PtSe2_gen_output0_spg_205_205_struct_000013_spg205_relaxed.cif,-0.0016477257,7.211842338053729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtSe2_gen_output0_spg_205_205_struct_000013_spg205_relaxed.cif,-0.41236347,PtSe2_gen_output0_spg_205_205_struct_000013_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Rb(YI3)4_gen_output1_spg_204_204_struct_000065_spg204_relaxed.cif,-0.0019428581,-6.015767728199513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(YI3)4_gen_output1_spg_204_204_struct_000065_spg204_relaxed.cif,-1.3754182,Rb(YI3)4_gen_output1_spg_204_204_struct_000065_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_Rb2CuWSe4_gen_output0_spg_70_70_struct_000001_spg70_relaxed.cif,0.9982835,-2.7189720914576413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CuWSe4_gen_output0_spg_70_70_struct_000001_spg70_relaxed.cif,-1.0270872,Rb2CuWSe4_gen_output0_spg_70_70_struct_000001_spg70,3.5,1.6583123951777
CrystalFormer-alex20,formula_Pt3AuF8_gen_output1_spg_10_10_struct_000089_spg10_relaxed.cif,0.92331696,-7.466137216729419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt3AuF8_gen_output1_spg_10_10_struct_000089_spg10_relaxed.cif,-1.1472592,Pt3AuF8_gen_output1_spg_10_10_struct_000089_spg10,2.6666666666666665,1.1055415967851334
CrystalFormer-alex20,formula_PrNd2Dy5_gen_output0_spg_55_55_struct_000001_spg55_relaxed.cif,-0.0006609,-0.3780038705095391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNd2Dy5_gen_output0_spg_55_55_struct_000001_spg55_relaxed.cif,0.022094965,PrNd2Dy5_gen_output0_spg_55_55_struct_000001_spg55,12.0,0.0
CrystalFormer-alex20,formula_Rb2AlGeTe4_gen_output0_spg_34_34_struct_000002_spg34_relaxed.cif,0.99971104,-0.0009537176616331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2AlGeTe4_gen_output0_spg_34_34_struct_000002_spg34_relaxed.cif,-0.8056289,Rb2AlGeTe4_gen_output0_spg_34_34_struct_000002_spg34,3.0,1.0
CrystalFormer-alex20,formula_Rb2HgSbBr6_gen_output6_spg_1_1_struct_000051_spg1_relaxed.cif,0.9978312,-0.1644158698923775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2HgSbBr6_gen_output6_spg_1_1_struct_000051_spg1_relaxed.cif,-1.2741828,Rb2HgSbBr6_gen_output6_spg_1_1_struct_000051_spg1,2.1,1.445683229480096
CrystalFormer-alex20,formula_Rb3Au_gen_output1_spg_44_44_struct_000062_spg44_relaxed.cif,0.0013424382,-0.1853362393262578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Au_gen_output1_spg_44_44_struct_000062_spg44_relaxed.cif,-0.056851372,Rb3Au_gen_output1_spg_44_44_struct_000062_spg44,2.0,1.224744871391589
CrystalFormer-alex20,formula_PrNd3Au2_gen_output0_spg_26_26_struct_000026_spg26_relaxed.cif,0.0001369901,-6.221486858979182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrNd3Au2_gen_output0_spg_26_26_struct_000026_spg26_relaxed.cif,-0.5333028,PrNd3Au2_gen_output0_spg_26_26_struct_000026_spg26,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Rb2FeIrS4_gen_output0_spg_70_70_struct_000009_spg70_relaxed.cif,0.00068823993,-3.325130877464888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2FeIrS4_gen_output0_spg_70_70_struct_000009_spg70_relaxed.cif,-1.0334803,Rb2FeIrS4_gen_output0_spg_70_70_struct_000009_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Rb6Sb3As_gen_output1_spg_31_31_struct_000060_spg31_relaxed.cif,0.99715996,-0.0249634203995459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb6Sb3As_gen_output1_spg_31_31_struct_000060_spg31_relaxed.cif,-0.48353058,Rb6Sb3As_gen_output1_spg_31_31_struct_000060_spg31,2.2,1.1661903789690602
CrystalFormer-alex20,formula_Pr4Te3_gen_output0_spg_220_220_struct_000034_spg220_relaxed.cif,-0.00022401288,1.1533404796470684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4Te3_gen_output0_spg_220_220_struct_000034_spg220_relaxed.cif,-1.3969477,Pr4Te3_gen_output0_spg_220_220_struct_000034_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Rb2TbPS4_gen_output0_spg_70_70_struct_000038_spg70_relaxed.cif,0.99993515,-4.699431705746548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2TbPS4_gen_output0_spg_70_70_struct_000038_spg70_relaxed.cif,-1.545113,Rb2TbPS4_gen_output0_spg_70_70_struct_000038_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_PrDy5Pb8_gen_output1_spg_82_82_struct_000012_spg82_relaxed.cif,-0.0008540377,-0.238618775054915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDy5Pb8_gen_output1_spg_82_82_struct_000012_spg82_relaxed.cif,-0.48344758,PrDy5Pb8_gen_output1_spg_82_82_struct_000012_spg82,7.142857142857143,0.832993127835043
CrystalFormer-alex20,formula_Pt2I3_gen_output0_spg_167_167_struct_000130_spg167_relaxed.cif,7.647276e-05,-0.0437414216984323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt2I3_gen_output0_spg_167_167_struct_000130_spg167_relaxed.cif,0.45381984,Pt2I3_gen_output0_spg_167_167_struct_000130_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_PtPbO4_gen_output7_spg_15_15_struct_000051_spg15_relaxed.cif,-0.0034371056,-1.538088379930399e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtPbO4_gen_output7_spg_15_15_struct_000051_spg15_relaxed.cif,-0.9969268,PtPbO4_gen_output7_spg_15_15_struct_000051_spg15,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_PrAlCd_gen_output0_spg_57_57_struct_000028_spg57_relaxed.cif,-0.0007025972,-9.535711076702004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrAlCd_gen_output0_spg_57_57_struct_000028_spg57_relaxed.cif,-0.3487934,PrAlCd_gen_output0_spg_57_57_struct_000028_spg57,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_Pt4Au_gen_output0_spg_186_186_struct_000155_spg186_relaxed.cif,1.5489757e-05,-2.144911866214399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt4Au_gen_output0_spg_186_186_struct_000155_spg186_relaxed.cif,0.1738866,Pt4Au_gen_output0_spg_186_186_struct_000155_spg186,5.2,1.6
CrystalFormer-alex20,formula_Rb2AlH3_gen_output2_spg_4_4_struct_000018_spg4_relaxed.cif,0.99554324,-2.523919622686361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2AlH3_gen_output2_spg_4_4_struct_000018_spg4_relaxed.cif,0.023186162,Rb2AlH3_gen_output2_spg_4_4_struct_000018_spg4,1.1666666666666667,0.372677996249965
CrystalFormer-alex20,formula_Rb2LiPbSe4_gen_output0_spg_121_121_struct_000148_spg121_relaxed.cif,0.9959948,-0.0023606352505221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiPbSe4_gen_output0_spg_121_121_struct_000148_spg121_relaxed.cif,-1.1018196,Rb2LiPbSe4_gen_output0_spg_121_121_struct_000148_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_Pr4GeSb2_gen_output0_spg_122_122_struct_000101_spg122_relaxed.cif,-0.0001912117,-1.695938277601611e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4GeSb2_gen_output0_spg_122_122_struct_000101_spg122_relaxed.cif,-1.0276802,Pr4GeSb2_gen_output0_spg_122_122_struct_000101_spg122,4.571428571428571,2.1946130708196026
CrystalFormer-alex20,formula_PrCu5Au7_gen_output0_spg_44_44_struct_000000_spg44_relaxed.cif,-0.00020529702,5.2457044725941016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrCu5Au7_gen_output0_spg_44_44_struct_000000_spg44_relaxed.cif,-0.26870626,PrCu5Au7_gen_output0_spg_44_44_struct_000000_spg44,8.76923076923077,1.4756404687116063
CrystalFormer-alex20,formula_Rb2AgHg7_gen_output0_spg_59_59_struct_000055_spg59_relaxed.cif,0.00022765994,-0.6922773203835952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2AgHg7_gen_output0_spg_59_59_struct_000055_spg59_relaxed.cif,-0.17696968,Rb2AgHg7_gen_output0_spg_59_59_struct_000055_spg59,4.2,2.6758176320519307
CrystalFormer-alex20,formula_Pr5InIr2_gen_output3_spg_140_140_struct_000002_spg140_relaxed.cif,-0.0006167069,-9.055386427848825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr5InIr2_gen_output3_spg_140_140_struct_000002_spg140_relaxed.cif,-0.5353553,Pr5InIr2_gen_output3_spg_140_140_struct_000002_spg140,5.5,3.0
CrystalFormer-alex20,formula_PrCuS2_gen_output0_spg_113_113_struct_000003_spg113_relaxed.cif,0.9989375,-2.787261655054778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrCuS2_gen_output0_spg_113_113_struct_000003_spg113_relaxed.cif,-1.64316,PrCuS2_gen_output0_spg_113_113_struct_000003_spg113,3.5,1.6583123951777
CrystalFormer-alex20,formula_Rb2ScInSe4_gen_output0_spg_74_74_struct_000025_spg74_relaxed.cif,0.99804103,-3.2048946437765765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ScInSe4_gen_output0_spg_74_74_struct_000025_spg74_relaxed.cif,-1.3490216,Rb2ScInSe4_gen_output0_spg_74_74_struct_000025_spg74,4.5,1.5
CrystalFormer-alex20,formula_Pt(AuF3)2_gen_output1_spg_136_136_struct_000049_spg136_relaxed.cif,0.00054392964,-1.933794585739772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt(AuF3)2_gen_output1_spg_136_136_struct_000049_spg136_relaxed.cif,-1.2501179,Pt(AuF3)2_gen_output1_spg_136_136_struct_000049_spg136,2.4444444444444446,2.060804110110156
CrystalFormer-alex20,formula_PrScSb3_gen_output0_spg_57_57_struct_000000_spg57_relaxed.cif,-0.0012052283,-0.9036855102840858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrScSb3_gen_output0_spg_57_57_struct_000000_spg57_relaxed.cif,-0.9484658,PrScSb3_gen_output0_spg_57_57_struct_000000_spg57,6.6,2.244994432064365
CrystalFormer-alex20,formula_Rb2ScMnTe4_gen_output0_spg_70_70_struct_000020_spg70_relaxed.cif,0.7928779,-5.7328049337817056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2ScMnTe4_gen_output0_spg_70_70_struct_000020_spg70_relaxed.cif,-1.1616606,Rb2ScMnTe4_gen_output0_spg_70_70_struct_000020_spg70,4.0,2.449489742783178
CrystalFormer-alex20,formula_Rb2TcCl5O_gen_output1_spg_107_107_struct_000006_spg107_relaxed.cif,0.99955153,-0.5872382905075783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2TcCl5O_gen_output1_spg_107_107_struct_000006_spg107_relaxed.cif,-1.8172301,Rb2TcCl5O_gen_output1_spg_107_107_struct_000006_spg107,3.4444444444444446,4.57313680605704
CrystalFormer-alex20,formula_Pr6Cd5In_gen_output5_spg_12_12_struct_000022_spg12_relaxed.cif,-0.00076700747,4.6697243936176494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr6Cd5In_gen_output5_spg_12_12_struct_000022_spg12_relaxed.cif,-0.3656366,Pr6Cd5In_gen_output5_spg_12_12_struct_000022_spg12,8.0,0.0
CrystalFormer-alex20,formula_Rb(CdHg)2_gen_output6_spg_14_14_struct_000099_spg14_relaxed.cif,-0.0016347691,-5.157084807252588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(CdHg)2_gen_output6_spg_14_14_struct_000099_spg14_relaxed.cif,-0.14422616,Rb(CdHg)2_gen_output6_spg_14_14_struct_000099_spg14,6.6,1.0198039027185568
CrystalFormer-alex20,formula_Rb2LiYBr6_gen_output7_spg_14_14_struct_000003_spg14_relaxed.cif,0.99924004,-0.2346288883145059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiYBr6_gen_output7_spg_14_14_struct_000003_spg14_relaxed.cif,-2.060536,Rb2LiYBr6_gen_output7_spg_14_14_struct_000003_spg14,4.0,2.5298221281347035
CrystalFormer-alex20,formula_Rb2LiYCl5_gen_output0_spg_36_36_struct_000029_spg36_relaxed.cif,0.99997973,-1.686482194265362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2LiYCl5_gen_output0_spg_36_36_struct_000029_spg36_relaxed.cif,-2.3731093,Rb2LiYCl5_gen_output0_spg_36_36_struct_000029_spg36,3.111111111111111,2.0245407953653993
CrystalFormer-alex20,formula_Rb2CaF6_gen_output8_spg_12_12_struct_000057_spg12_relaxed.cif,0.9991597,-1.4754648788349558e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2CaF6_gen_output8_spg_12_12_struct_000057_spg12_relaxed.cif,-2.8559952,Rb2CaF6_gen_output8_spg_12_12_struct_000057_spg12,3.5555555555555554,3.1661792997277796
CrystalFormer-alex20,formula_Rb2(TlHg2)3_gen_output0_spg_189_189_struct_000038_spg189_relaxed.cif,1.8931925e-05,-0.3245104452918045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2(TlHg2)3_gen_output0_spg_189_189_struct_000038_spg189_relaxed.cif,-0.15045202,Rb2(TlHg2)3_gen_output0_spg_189_189_struct_000038_spg189,4.909090909090909,2.0650575802910085
CrystalFormer-alex20,formula_Rb5ScO4_gen_output0_spg_59_59_struct_000039_spg59_relaxed.cif,0.99913394,-1.5887957911400416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb5ScO4_gen_output0_spg_59_59_struct_000039_spg59_relaxed.cif,-1.9872178,Rb5ScO4_gen_output0_spg_59_59_struct_000039_spg59,2.6,1.4282856857085702
CrystalFormer-alex20,formula_Rb(HPd)3_gen_output0_spg_176_176_struct_000082_spg176_relaxed.cif,-0.0010330155,-1.3264736844727926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(HPd)3_gen_output0_spg_176_176_struct_000082_spg176_relaxed.cif,-0.17517805,Rb(HPd)3_gen_output0_spg_176_176_struct_000082_spg176,3.7142857142857144,1.7496355305594127
CrystalFormer-alex20,formula_Rb3Tl5Hg2_gen_output1_spg_72_72_struct_000016_spg72_relaxed.cif,0.00027168915,-6.190016278681998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Tl5Hg2_gen_output1_spg_72_72_struct_000016_spg72_relaxed.cif,-0.17007267,Rb3Tl5Hg2_gen_output1_spg_72_72_struct_000016_spg72,3.8,1.9390719429665317
CrystalFormer-alex20,formula_Pt11Au5_gen_output6_spg_1_1_struct_000007_spg1_relaxed.cif,-0.00024896115,-3.015131091303748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt11Au5_gen_output6_spg_1_1_struct_000007_spg1_relaxed.cif,-0.01977244,Pt11Au5_gen_output6_spg_1_1_struct_000007_spg1,12.0,0.0
CrystalFormer-alex20,formula_PrDyZn4_gen_output0_spg_44_44_struct_000036_spg44_relaxed.cif,-0.001914721,-1.401190680261419e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDyZn4_gen_output0_spg_44_44_struct_000036_spg44_relaxed.cif,-0.3781401,PrDyZn4_gen_output0_spg_44_44_struct_000036_spg44,6.333333333333333,4.027681991198191
CrystalFormer-alex20,formula_PrTmGa6_gen_output2_spg_187_187_struct_000012_spg187_relaxed.cif,-0.00078687817,-1.617908767352097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrTmGa6_gen_output2_spg_187_187_struct_000012_spg187_relaxed.cif,-0.54079276,PrTmGa6_gen_output2_spg_187_187_struct_000012_spg187,8.25,2.331844763272204
CrystalFormer-alex20,formula_PrDy3Te4_gen_output11_spg_194_194_struct_000008_spg194_relaxed.cif,-0.00049292296,-1.0332898550623844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDy3Te4_gen_output11_spg_194_194_struct_000008_spg194_relaxed.cif,-1.5258172,PrDy3Te4_gen_output11_spg_194_194_struct_000008_spg194,6.0,0.0
CrystalFormer-alex20,formula_PrScNi10_gen_output1_spg_47_47_struct_000000_spg47_relaxed.cif,-0.00023591891,-1.5215890045988538e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrScNi10_gen_output1_spg_47_47_struct_000000_spg47_relaxed.cif,-0.2825633,PrScNi10_gen_output1_spg_47_47_struct_000000_spg47,7.333333333333333,1.2472191289246473
CrystalFormer-alex20,formula_Rb3Hg2_gen_output1_spg_127_127_struct_000094_spg127_relaxed.cif,-0.0014944784,-5.27154420311536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Hg2_gen_output1_spg_127_127_struct_000094_spg127_relaxed.cif,-0.27283517,Rb3Hg2_gen_output1_spg_127_127_struct_000094_spg127,3.6,2.2449944320643644
CrystalFormer-alex20,formula_PrCuSn2_gen_output4_spg_129_129_struct_000036_spg129_relaxed.cif,0.0006383918,-1.5954356606660504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrCuSn2_gen_output4_spg_129_129_struct_000036_spg129_relaxed.cif,-0.5225235,PrCuSn2_gen_output4_spg_129_129_struct_000036_spg129,7.0,3.3166247903554
CrystalFormer-alex20,formula_Rb2In3BiPb4_gen_output0_spg_115_115_struct_000038_spg115_relaxed.cif,0.00094395503,-0.3333431520768761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2In3BiPb4_gen_output0_spg_115_115_struct_000038_spg115_relaxed.cif,-0.18052489,Rb2In3BiPb4_gen_output0_spg_115_115_struct_000038_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Rb2TcBrCl9_gen_output1_spg_107_107_struct_000044_spg107_relaxed.cif,0.9991461,-0.3253240543280122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2TcBrCl9_gen_output1_spg_107_107_struct_000044_spg107_relaxed.cif,-1.3833876,Rb2TcBrCl9_gen_output1_spg_107_107_struct_000044_spg107,2.6153846153846154,2.6176460811036244
CrystalFormer-alex20,formula_Rb(Mg2Sn)2_gen_output1_spg_136_136_struct_000029_spg136_relaxed.cif,4.7322363e-05,-1.2275865386875154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(Mg2Sn)2_gen_output1_spg_136_136_struct_000029_spg136_relaxed.cif,-0.17515758,Rb(Mg2Sn)2_gen_output1_spg_136_136_struct_000029_spg136,4.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Pr6SmIn5_gen_output0_spg_71_71_struct_000002_spg71_relaxed.cif,-0.0003322512,-0.5215473263621901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr6SmIn5_gen_output0_spg_71_71_struct_000002_spg71_relaxed.cif,-0.42204526,Pr6SmIn5_gen_output0_spg_71_71_struct_000002_spg71,9.333333333333334,1.247219128924647
CrystalFormer-alex20,formula_PtRh2_gen_output2_spg_227_227_struct_000062_spg227_relaxed.cif,-0.0034549572,-3.657928524303093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtRh2_gen_output2_spg_227_227_struct_000062_spg227_relaxed.cif,0.37321714,PtRh2_gen_output2_spg_227_227_struct_000062_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_PrSmSe3_gen_output16_spg_62_62_struct_000007_spg62_relaxed.cif,0.9996315,-9.812764962256077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrSmSe3_gen_output16_spg_62_62_struct_000007_spg62_relaxed.cif,-2.1255262,PrSmSe3_gen_output16_spg_62_62_struct_000007_spg62,5.6,1.2
CrystalFormer-alex20,formula_Rb2H_gen_output0_spg_96_96_struct_000001_spg96_relaxed.cif,0.9970373,-4.829995400800491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2H_gen_output0_spg_96_96_struct_000001_spg96_relaxed.cif,-0.22582187,Rb2H_gen_output0_spg_96_96_struct_000001_spg96,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Pr4Nd2Sm_gen_output0_spg_43_43_struct_000000_spg43_relaxed.cif,-0.00063500553,-1.298144662774812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pr4Nd2Sm_gen_output0_spg_43_43_struct_000000_spg43_relaxed.cif,0.02255088,Pr4Nd2Sm_gen_output0_spg_43_43_struct_000000_spg43,10.571428571428571,0.7284313590846836
CrystalFormer-alex20,formula_Rb2TbTmO4_gen_output0_spg_10_10_struct_000044_spg10_relaxed.cif,0.99795926,-1.241311994579154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2TbTmO4_gen_output0_spg_10_10_struct_000044_spg10_relaxed.cif,-3.1012654,Rb2TbTmO4_gen_output0_spg_10_10_struct_000044_spg10,4.5,1.5
CrystalFormer-alex20,formula_PrGa2Sn_gen_output0_spg_51_51_struct_000061_spg51_relaxed.cif,0.000598941,-0.888239570681503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrGa2Sn_gen_output0_spg_51_51_struct_000061_spg51_relaxed.cif,-0.5572411,PrGa2Sn_gen_output0_spg_51_51_struct_000061_spg51,5.75,2.48746859276655
CrystalFormer-alex20,formula_Rb3Th3FeSe8_gen_output9_spg_166_166_struct_000043_spg166_relaxed.cif,0.99175,-1.3802128797066873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3Th3FeSe8_gen_output9_spg_166_166_struct_000043_spg166_relaxed.cif,-1.6896557,Rb3Th3FeSe8_gen_output9_spg_166_166_struct_000043_spg166,4.4,1.4966629547095767
CrystalFormer-alex20,formula_PrErFePd_gen_output2_spg_38_38_struct_000077_spg38_relaxed.cif,-0.0012966543,-0.0703576214827405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrErFePd_gen_output2_spg_38_38_struct_000077_spg38_relaxed.cif,-0.43246663,PrErFePd_gen_output2_spg_38_38_struct_000077_spg38,4.5,2.5
CrystalFormer-alex20,formula_Pt4Au3_gen_output0_spg_176_176_struct_000026_spg176_relaxed.cif,-0.000115741044,-6.845330019178664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt4Au3_gen_output0_spg_176_176_struct_000026_spg176_relaxed.cif,-0.03412868,Pt4Au3_gen_output0_spg_176_176_struct_000026_spg176,12.0,0.0
CrystalFormer-alex20,formula_PrThRu_gen_output0_spg_72_72_struct_000088_spg72_relaxed.cif,-0.00010884926,-1.4477893559542951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrThRu_gen_output0_spg_72_72_struct_000088_spg72_relaxed.cif,-0.39338517,PrThRu_gen_output0_spg_72_72_struct_000088_spg72,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_PrDyZnPt_gen_output5_spg_216_216_struct_000037_spg216_relaxed.cif,-0.0014529936,-0.6791949542814718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PrDyZnPt_gen_output5_spg_216_216_struct_000037_spg216_relaxed.cif,-0.7184596,PrDyZnPt_gen_output5_spg_216_216_struct_000037_spg216,8.0,0.0
CrystalFormer-alex20,formula_Rb2SbPt2_gen_output1_spg_12_12_struct_000086_spg12_relaxed.cif,-0.0012840219,-1.1988072568692214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2SbPt2_gen_output1_spg_12_12_struct_000086_spg12_relaxed.cif,-0.4135677,Rb2SbPt2_gen_output1_spg_12_12_struct_000086_spg12,4.6,1.3564659966250536
CrystalFormer-alex20,formula_Rb2Tl6AgPt_gen_output7_spg_166_166_struct_000011_spg166_relaxed.cif,-0.00028697774,-0.8085055618649956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb2Tl6AgPt_gen_output7_spg_166_166_struct_000011_spg166_relaxed.cif,-0.1044588,Rb2Tl6AgPt_gen_output7_spg_166_166_struct_000011_spg166,5.1,4.194043395102153
CrystalFormer-alex20,formula_PtPbO3_gen_output0_spg_161_161_struct_000044_spg161_relaxed.cif,0.99774873,-1.2662385101460685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtPbO3_gen_output0_spg_161_161_struct_000044_spg161_relaxed.cif,-0.8822069,PtPbO3_gen_output0_spg_161_161_struct_000044_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_PtRhO4_gen_output0_spg_109_109_struct_000078_spg109_relaxed.cif,-0.0041811913,-1.7012380018891358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_PtRhO4_gen_output0_spg_109_109_struct_000078_spg109_relaxed.cif,-1.0762515,PtRhO4_gen_output0_spg_109_109_struct_000078_spg109,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Pt2Pb3_gen_output1_spg_7_7_struct_000011_spg7_relaxed.cif,-0.00035525858,-0.4525536317493635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Pt2Pb3_gen_output1_spg_7_7_struct_000011_spg7_relaxed.cif,-0.096315205,Pt2Pb3_gen_output1_spg_7_7_struct_000011_spg7,5.6,1.9595917942265426
CrystalFormer-alex20,formula_Rb3TbCl6_gen_output1_spg_14_14_struct_000004_spg14_relaxed.cif,0.99930894,-1.0406822091152497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb3TbCl6_gen_output1_spg_14_14_struct_000004_spg14_relaxed.cif,-2.500289,Rb3TbCl6_gen_output1_spg_14_14_struct_000004_spg14,3.0,2.449489742783178
CrystalFormer-alex20,formula_Rb(Tl2Hg)2_gen_output0_spg_65_65_struct_000070_spg65_relaxed.cif,0.0011763386,-2.6043006324788923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu5_part1/formula_Rb(Tl2Hg)2_gen_output0_spg_65_65_struct_000070_spg65_relaxed.cif,-0.11690667,Rb(Tl2Hg)2_gen_output0_spg_65_65_struct_000070_spg65,7.142857142857143,3.6421567954234177
CrystalFormer-alex20,formula_Li(Ca3Hg)2_gen_output0_spg_58_58_struct_000067_spg58_relaxed.cif,-0.0009970292,-0.229672962441547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(Ca3Hg)2_gen_output0_spg_58_58_struct_000067_spg58_relaxed.cif,-0.30295467,Li(Ca3Hg)2_gen_output0_spg_58_58_struct_000067_spg58,4.444444444444445,2.4088314876309775
CrystalFormer-alex20,formula_Li11Mn6_gen_output0_spg_162_162_struct_000083_spg162_relaxed.cif,-0.0011057481,-1.7857342068743336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li11Mn6_gen_output0_spg_162_162_struct_000083_spg162_relaxed.cif,0.3189893,Li11Mn6_gen_output0_spg_162_162_struct_000083_spg162,8.235294117647058,1.2616241523251304
CrystalFormer-alex20,formula_La4Pd3_gen_output1_spg_220_220_struct_000059_spg220_relaxed.cif,-0.0003869459,6.344218773511914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Pd3_gen_output1_spg_220_220_struct_000059_spg220_relaxed.cif,-0.6953454,La4Pd3_gen_output1_spg_220_220_struct_000059_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_LaDy2Sc3_gen_output5_spg_8_8_struct_000008_spg8_relaxed.cif,-0.0016575456,-0.7298379590013998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaDy2Sc3_gen_output5_spg_8_8_struct_000008_spg8_relaxed.cif,0.0073824823,LaDy2Sc3_gen_output5_spg_8_8_struct_000008_spg8,11.666666666666666,0.4714045207910317
CrystalFormer-alex20,formula_La6Pd3C_gen_output0_spg_14_14_struct_000159_spg14_relaxed.cif,-0.00027300417,-0.2408260724141894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6Pd3C_gen_output0_spg_14_14_struct_000159_spg14_relaxed.cif,-0.54241395,La6Pd3C_gen_output0_spg_14_14_struct_000159_spg14,3.2,2.08806130178211
CrystalFormer-alex20,formula_Li(BRh)4_gen_output0_spg_86_86_struct_000011_spg86_relaxed.cif,0.0004937239,-3.102089008139162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(BRh)4_gen_output0_spg_86_86_struct_000011_spg86_relaxed.cif,-0.3970648,Li(BRh)4_gen_output0_spg_86_86_struct_000011_spg86,3.5555555555555554,2.454524670486058
CrystalFormer-alex20,formula_Li2Al2AgAu_gen_output0_spg_25_25_struct_000099_spg25_relaxed.cif,-0.00096443295,-5.645829383189153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2Al2AgAu_gen_output0_spg_25_25_struct_000099_spg25_relaxed.cif,-0.2790627,Li2Al2AgAu_gen_output0_spg_25_25_struct_000099_spg25,6.333333333333333,2.494438257849294
CrystalFormer-alex20,formula_LaHoRuRh_gen_output0_spg_99_99_struct_000055_spg99_relaxed.cif,-6.9871545e-05,-0.0152149974910375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHoRuRh_gen_output0_spg_99_99_struct_000055_spg99_relaxed.cif,-0.54545057,LaHoRuRh_gen_output0_spg_99_99_struct_000055_spg99,8.0,0.0
CrystalFormer-alex20,formula_Li(MgCd)3_gen_output0_spg_176_176_struct_000137_spg176_relaxed.cif,-0.0016275309,-1.057213690179659e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(MgCd)3_gen_output0_spg_176_176_struct_000137_spg176_relaxed.cif,-0.116759464,Li(MgCd)3_gen_output0_spg_176_176_struct_000137_spg176,12.0,0.0
CrystalFormer-alex20,formula_La3Yb(BO3)4_gen_output0_spg_155_155_struct_000002_spg155_relaxed.cif,1.0017695,-2.6117197694359047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Yb(BO3)4_gen_output0_spg_155_155_struct_000002_spg155_relaxed.cif,-3.414313,La3Yb(BO3)4_gen_output0_spg_155_155_struct_000002_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_La3Pr3Sm_gen_output0_spg_176_176_struct_000003_spg176_relaxed.cif,-0.00079936534,-3.5072994361275775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Pr3Sm_gen_output0_spg_176_176_struct_000003_spg176_relaxed.cif,0.017237723,La3Pr3Sm_gen_output0_spg_176_176_struct_000003_spg176,12.0,0.0
CrystalFormer-alex20,formula_Li2(PrAu)3_gen_output1_spg_193_193_struct_000056_spg193_relaxed.cif,-0.0025650524,-0.5038056399946499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2(PrAu)3_gen_output1_spg_193_193_struct_000056_spg193_relaxed.cif,-0.61675227,Li2(PrAu)3_gen_output1_spg_193_193_struct_000056_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Li(Sm2Pd)2_gen_output0_spg_24_24_struct_000004_spg24_relaxed.cif,-0.00031246245,-1.0129841498948735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(Sm2Pd)2_gen_output0_spg_24_24_struct_000004_spg24_relaxed.cif,-0.4515733,Li(Sm2Pd)2_gen_output0_spg_24_24_struct_000004_spg24,2.5714285714285716,1.3997084244475304
CrystalFormer-alex20,formula_LaHfO4_gen_output0_spg_141_141_struct_000148_spg141_relaxed.cif,1.000446,-6.581508287290631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHfO4_gen_output0_spg_141_141_struct_000148_spg141_relaxed.cif,-3.4261444,LaHfO4_gen_output0_spg_141_141_struct_000148_spg141,6.0,1.4142135623730951
CrystalFormer-alex20,formula_LaHf2O6_gen_output0_spg_162_162_struct_000088_spg162_relaxed.cif,1.0001662,-1.0926347059540273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHf2O6_gen_output0_spg_162_162_struct_000088_spg162_relaxed.cif,-3.9020722,LaHf2O6_gen_output0_spg_162_162_struct_000088_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_La3Tb_gen_output10_spg_166_166_struct_000086_spg166_relaxed.cif,-0.0007730052,-0.4723867062694725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Tb_gen_output10_spg_166_166_struct_000086_spg166_relaxed.cif,0.0180974,La3Tb_gen_output10_spg_166_166_struct_000086_spg166,12.0,0.0
CrystalFormer-alex20,formula_Li(SiI3)2_gen_output0_spg_143_143_struct_000030_spg143_relaxed.cif,0.99991953,-0.125598099876529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(SiI3)2_gen_output0_spg_143_143_struct_000030_spg143_relaxed.cif,-0.3840921,Li(SiI3)2_gen_output0_spg_143_143_struct_000030_spg143,2.0,0.816496580927726
CrystalFormer-alex20,formula_La5(CdOs)2_gen_output0_spg_64_64_struct_000056_spg64_relaxed.cif,-0.0005143024,-0.3156039305075196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5(CdOs)2_gen_output0_spg_64_64_struct_000056_spg64_relaxed.cif,-0.22648261,La5(CdOs)2_gen_output0_spg_64_64_struct_000056_spg64,4.888888888888889,2.3778816176702997
CrystalFormer-alex20,formula_LaPRu_gen_output0_spg_109_109_struct_000026_spg109_relaxed.cif,-9.6876174e-05,-0.1407148983596672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPRu_gen_output0_spg_109_109_struct_000026_spg109_relaxed.cif,-1.0745349,LaPRu_gen_output0_spg_109_109_struct_000026_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_La4NdHo3_gen_output1_spg_31_31_struct_000008_spg31_relaxed.cif,-0.00037685037,-0.349814650526573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4NdHo3_gen_output1_spg_31_31_struct_000008_spg31_relaxed.cif,0.025134817,La4NdHo3_gen_output1_spg_31_31_struct_000008_spg31,12.0,0.0
CrystalFormer-alex20,formula_La5SiSe4_gen_output1_spg_87_87_struct_000013_spg87_relaxed.cif,-3.857538e-05,-2.302255060200635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5SiSe4_gen_output1_spg_87_87_struct_000013_spg87_relaxed.cif,-1.9416375,La5SiSe4_gen_output1_spg_87_87_struct_000013_spg87,6.0,0.0
CrystalFormer-alex20,formula_Li2AlTl_gen_output2_spg_44_44_struct_000058_spg44_relaxed.cif,-0.0026358888,-0.4651347332721972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2AlTl_gen_output2_spg_44_44_struct_000058_spg44_relaxed.cif,-0.18964876,Li2AlTl_gen_output2_spg_44_44_struct_000058_spg44,12.0,0.0
CrystalFormer-alex20,formula_LaAl6Sn_gen_output0_spg_25_25_struct_000070_spg25_relaxed.cif,0.0009653494,-0.0692238089855166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAl6Sn_gen_output0_spg_25_25_struct_000070_spg25_relaxed.cif,-0.29004854,LaAl6Sn_gen_output0_spg_25_25_struct_000070_spg25,7.0,1.7320508075688772
CrystalFormer-alex20,formula_La8Tb_gen_output3_spg_187_187_struct_000015_spg187_relaxed.cif,-0.00084298104,-0.1540299524749783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La8Tb_gen_output3_spg_187_187_struct_000015_spg187_relaxed.cif,0.027291447,La8Tb_gen_output3_spg_187_187_struct_000015_spg187,9.555555555555555,4.57313680605704
CrystalFormer-alex20,formula_La3Al3Ge2W_gen_output5_spg_189_189_struct_000046_spg189_relaxed.cif,0.000488393,-7.953754597434611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Al3Ge2W_gen_output5_spg_189_189_struct_000046_spg189_relaxed.cif,-0.51936114,La3Al3Ge2W_gen_output5_spg_189_189_struct_000046_spg189,5.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_LaGdTm_gen_output3_spg_156_156_struct_000034_spg156_relaxed.cif,-0.0005525723,-0.5593095671626535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGdTm_gen_output3_spg_156_156_struct_000034_spg156_relaxed.cif,0.029668853,LaGdTm_gen_output3_spg_156_156_struct_000034_spg156,12.0,0.0
CrystalFormer-alex20,formula_LaSi2HgGe2_gen_output0_spg_6_6_struct_000048_spg6_relaxed.cif,-0.0006987192,-1.0869883245755263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSi2HgGe2_gen_output0_spg_6_6_struct_000048_spg6_relaxed.cif,-0.28661415,LaSi2HgGe2_gen_output0_spg_6_6_struct_000048_spg6,4.0,1.5275252316519468
CrystalFormer-alex20,formula_LaSi2Hg_gen_output2_spg_6_6_struct_000004_spg6_relaxed.cif,-0.0011071041,-1.0713516573243027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSi2Hg_gen_output2_spg_6_6_struct_000004_spg6_relaxed.cif,-0.37292844,LaSi2Hg_gen_output2_spg_6_6_struct_000004_spg6,3.5,2.0615528128088303
CrystalFormer-alex20,formula_LaDy2ScC_gen_output0_spg_183_183_struct_000004_spg183_relaxed.cif,-0.00059635565,-0.1179189212159827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaDy2ScC_gen_output0_spg_183_183_struct_000004_spg183_relaxed.cif,-0.93597066,LaDy2ScC_gen_output0_spg_183_183_struct_000004_spg183,4.2,2.6381811916545836
CrystalFormer-alex20,formula_La2YIr_gen_output0_spg_62_62_struct_000005_spg62_relaxed.cif,-0.00031286478,-6.961811383886417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La2YIr_gen_output0_spg_62_62_struct_000005_spg62_relaxed.cif,-0.51766473,La2YIr_gen_output0_spg_62_62_struct_000005_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Li(NiPd2)6_gen_output0_spg_148_148_struct_000198_spg148_relaxed.cif,-0.00026658922,-4.775994570724269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(NiPd2)6_gen_output0_spg_148_148_struct_000198_spg148_relaxed.cif,0.01607199,Li(NiPd2)6_gen_output0_spg_148_148_struct_000198_spg148,5.684210526315789,1.656013970794976
CrystalFormer-alex20,formula_La4TlHg2_gen_output0_spg_122_122_struct_000073_spg122_relaxed.cif,-0.00066931173,-0.7204745193621299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4TlHg2_gen_output0_spg_122_122_struct_000073_spg122_relaxed.cif,-0.43198827,La4TlHg2_gen_output0_spg_122_122_struct_000073_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_La3TbH_gen_output1_spg_221_221_struct_000045_spg221_relaxed.cif,-0.0004295148,-7.132741386521778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3TbH_gen_output1_spg_221_221_struct_000045_spg221_relaxed.cif,-0.17382509,La3TbH_gen_output1_spg_221_221_struct_000045_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_LaNpO4_gen_output0_spg_13_13_struct_000145_spg13_relaxed.cif,0.99882853,-1.5232345581402105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaNpO4_gen_output0_spg_13_13_struct_000145_spg13_relaxed.cif,-3.7447667,LaNpO4_gen_output0_spg_13_13_struct_000145_spg13,2.6666666666666665,1.7950549357115013
CrystalFormer-alex20,formula_La3Pm6PrTm2_gen_output0_spg_12_12_struct_000111_spg12_relaxed.cif,-0.0005783886,-0.0397331280473123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Pm6PrTm2_gen_output0_spg_12_12_struct_000111_spg12_relaxed.cif,0.025767982,La3Pm6PrTm2_gen_output0_spg_12_12_struct_000111_spg12,12.0,0.0
CrystalFormer-alex20,formula_LaTbSc6_gen_output5_spg_38_38_struct_000015_spg38_relaxed.cif,-0.0012167543,-0.7875422591635425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbSc6_gen_output5_spg_38_38_struct_000015_spg38_relaxed.cif,0.018891156,LaTbSc6_gen_output5_spg_38_38_struct_000015_spg38,11.0,0.7071067811865476
CrystalFormer-alex20,formula_La3Si_gen_output0_spg_52_52_struct_000001_spg52_relaxed.cif,-0.00010190159,-1.9889321441439167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Si_gen_output0_spg_52_52_struct_000001_spg52_relaxed.cif,-0.38534564,La3Si_gen_output0_spg_52_52_struct_000001_spg52,3.0,1.7320508075688772
CrystalFormer-alex20,formula_La3Pr2Nd_gen_output0_spg_26_26_struct_000060_spg26_relaxed.cif,-0.0007010214,-0.1967309760022231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Pr2Nd_gen_output0_spg_26_26_struct_000060_spg26_relaxed.cif,0.015718564,La3Pr2Nd_gen_output0_spg_26_26_struct_000060_spg26,12.0,0.0
CrystalFormer-alex20,formula_La5ThSn2_gen_output0_spg_55_55_struct_000023_spg55_relaxed.cif,9.671599e-05,-1.1375440952152038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5ThSn2_gen_output0_spg_55_55_struct_000023_spg55_relaxed.cif,-0.41639155,La5ThSn2_gen_output0_spg_55_55_struct_000023_spg55,12.0,0.0
CrystalFormer-alex20,formula_LaGdCuHg_gen_output3_spg_216_216_struct_000042_spg216_relaxed.cif,-0.001434274,4.1007883088443857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGdCuHg_gen_output3_spg_216_216_struct_000042_spg216_relaxed.cif,-0.3365821,LaGdCuHg_gen_output3_spg_216_216_struct_000042_spg216,8.0,0.0
CrystalFormer-alex20,formula_LaBPt_gen_output1_spg_9_9_struct_000004_spg9_relaxed.cif,-0.0013542399,-0.0537535954927515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaBPt_gen_output1_spg_9_9_struct_000004_spg9_relaxed.cif,-0.83315873,LaBPt_gen_output1_spg_9_9_struct_000004_spg9,6.0,4.242640687119285
CrystalFormer-alex20,formula_La3Tb2Tl3_gen_output0_spg_189_189_struct_000161_spg189_relaxed.cif,-0.0005039051,-0.6899684603944861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Tb2Tl3_gen_output0_spg_189_189_struct_000161_spg189_relaxed.cif,-0.31916624,La3Tb2Tl3_gen_output0_spg_189_189_struct_000161_spg189,9.75,1.7853571071357126
CrystalFormer-alex20,formula_La5CuSn_gen_output1_spg_9_9_struct_000021_spg9_relaxed.cif,0.0003075935,-0.0578719591961678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5CuSn_gen_output1_spg_9_9_struct_000021_spg9_relaxed.cif,-0.28820565,La5CuSn_gen_output1_spg_9_9_struct_000021_spg9,3.142857142857143,3.270149469217028
CrystalFormer-alex20,formula_Li2AlSnSe4_gen_output0_spg_31_31_struct_000046_spg31_relaxed.cif,0.9978955,-0.0375376827584565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2AlSnSe4_gen_output0_spg_31_31_struct_000046_spg31_relaxed.cif,-0.932371,Li2AlSnSe4_gen_output0_spg_31_31_struct_000046_spg31,3.0,1.8708286933869707
CrystalFormer-alex20,formula_LaTh3Pt4_gen_output0_spg_13_13_struct_000022_spg13_relaxed.cif,-0.00010139868,-6.177648720688245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTh3Pt4_gen_output0_spg_13_13_struct_000022_spg13_relaxed.cif,-1.179041,LaTh3Pt4_gen_output0_spg_13_13_struct_000022_spg13,6.0,0.0
CrystalFormer-alex20,formula_La4Pr3Sm_gen_output0_spg_59_59_struct_000002_spg59_relaxed.cif,-0.0007691793,-8.610340450404876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Pr3Sm_gen_output0_spg_59_59_struct_000002_spg59_relaxed.cif,0.017020613,La4Pr3Sm_gen_output0_spg_59_59_struct_000002_spg59,12.0,0.0
CrystalFormer-alex20,formula_La5Tb_gen_output0_spg_191_191_struct_000185_spg191_relaxed.cif,-0.0009937659,-1.024279959588651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5Tb_gen_output0_spg_191_191_struct_000185_spg191_relaxed.cif,0.051233456,La5Tb_gen_output0_spg_191_191_struct_000185_spg191,8.0,4.242640687119285
CrystalFormer-alex20,formula_La8RuRh5_gen_output1_spg_82_82_struct_000004_spg82_relaxed.cif,-0.0008758381,-8.302639847886468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La8RuRh5_gen_output1_spg_82_82_struct_000004_spg82_relaxed.cif,-0.6378548,La8RuRh5_gen_output1_spg_82_82_struct_000004_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_LaPtC_gen_output0_spg_131_131_struct_000028_spg131_relaxed.cif,0.00027363747,-1.5419136619416177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPtC_gen_output0_spg_131_131_struct_000028_spg131_relaxed.cif,-0.70821834,LaPtC_gen_output0_spg_131_131_struct_000028_spg131,2.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_LaPrGeRu_gen_output5_spg_62_62_struct_000077_spg62_relaxed.cif,-0.0009106621,-5.537162156853285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPrGeRu_gen_output5_spg_62_62_struct_000077_spg62_relaxed.cif,-0.56640077,LaPrGeRu_gen_output5_spg_62_62_struct_000077_spg62,3.0,1.4142135623730951
CrystalFormer-alex20,formula_La5Tb4Mg2Sc_gen_output3_spg_2_2_struct_000027_spg2_relaxed.cif,-0.00038861856,-1.1985226034599965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5Tb4Mg2Sc_gen_output3_spg_2_2_struct_000027_spg2_relaxed.cif,0.014032647,La5Tb4Mg2Sc_gen_output3_spg_2_2_struct_000027_spg2,9.666666666666666,2.3921166824012206
CrystalFormer-alex20,formula_LaSc5Pt2_gen_output1_spg_63_63_struct_000055_spg63_relaxed.cif,-0.00011010468,-3.4500273689415245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSc5Pt2_gen_output1_spg_63_63_struct_000055_spg63_relaxed.cif,-0.6824329,LaSc5Pt2_gen_output1_spg_63_63_struct_000055_spg63,3.25,1.713913650100261
CrystalFormer-alex20,formula_LaAlSi_gen_output0_spg_187_187_struct_000049_spg187_relaxed.cif,0.00034937635,-3.6327641017601246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAlSi_gen_output0_spg_187_187_struct_000049_spg187_relaxed.cif,-0.6630784,LaAlSi_gen_output0_spg_187_187_struct_000049_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Li(AlSe2)2_gen_output0_spg_111_111_struct_000063_spg111_relaxed.cif,0.9987688,-0.7418080528423558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(AlSe2)2_gen_output0_spg_111_111_struct_000063_spg111_relaxed.cif,-1.2541914,Li(AlSe2)2_gen_output0_spg_111_111_struct_000063_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_LaSiIrN_gen_output5_spg_129_129_struct_000002_spg129_relaxed.cif,0.00065757707,-1.715698463060313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSiIrN_gen_output5_spg_129_129_struct_000002_spg129_relaxed.cif,-1.3220668,LaSiIrN_gen_output5_spg_129_129_struct_000002_spg129,1.75,1.299038105676658
CrystalFormer-alex20,formula_LaTaAlWO5_gen_output0_spg_7_7_struct_000056_spg7_relaxed.cif,0.9984298,-0.6862090390535925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTaAlWO5_gen_output0_spg_7_7_struct_000056_spg7_relaxed.cif,-2.4548612,LaTaAlWO5_gen_output0_spg_7_7_struct_000056_spg7,2.3333333333333335,1.4142135623730951
CrystalFormer-alex20,formula_La6CdGa_gen_output5_spg_123_123_struct_000036_spg123_relaxed.cif,-0.0007352084,-0.517285496117917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6CdGa_gen_output5_spg_123_123_struct_000036_spg123_relaxed.cif,-0.15440503,La6CdGa_gen_output5_spg_123_123_struct_000036_spg123,12.0,0.0
CrystalFormer-alex20,formula_La5(TbSc)4_gen_output0_spg_87_87_struct_000037_spg87_relaxed.cif,-0.00071424246,-5.311804036816468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5(TbSc)4_gen_output0_spg_87_87_struct_000037_spg87_relaxed.cif,0.022051468,La5(TbSc)4_gen_output0_spg_87_87_struct_000037_spg87,11.384615384615385,0.9230769230769231
CrystalFormer-alex20,formula_La3Dy2Sc2In_gen_output0_spg_31_31_struct_000059_spg31_relaxed.cif,-0.0009213388,-0.0068740812585096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Dy2Sc2In_gen_output0_spg_31_31_struct_000059_spg31_relaxed.cif,-0.07106524,La3Dy2Sc2In_gen_output0_spg_31_31_struct_000059_spg31,11.625,0.6959705453537527
CrystalFormer-alex20,formula_La4PrRh4_gen_output0_spg_86_86_struct_000003_spg86_relaxed.cif,-0.001956895,-1.0467156656284769e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4PrRh4_gen_output0_spg_86_86_struct_000003_spg86_relaxed.cif,-0.6686475,La4PrRh4_gen_output0_spg_86_86_struct_000003_spg86,5.333333333333333,0.6666666666666666
CrystalFormer-alex20,formula_La4Si3_gen_output0_spg_220_220_struct_000014_spg220_relaxed.cif,-0.00014306977,7.217681075093127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Si3_gen_output0_spg_220_220_struct_000014_spg220_relaxed.cif,-0.6346944,La4Si3_gen_output0_spg_220_220_struct_000014_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_LaSc3_gen_output2_spg_44_44_struct_000020_spg44_relaxed.cif,-0.0020465888,-0.7543801197876516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSc3_gen_output2_spg_44_44_struct_000020_spg44_relaxed.cif,0.02256897,LaSc3_gen_output2_spg_44_44_struct_000020_spg44,12.0,0.0
CrystalFormer-alex20,formula_La3(Sn2Ge)2_gen_output2_spg_12_12_struct_000045_spg12_relaxed.cif,0.00011157617,-6.009652037995143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3(Sn2Ge)2_gen_output2_spg_12_12_struct_000045_spg12_relaxed.cif,-0.66991806,La3(Sn2Ge)2_gen_output2_spg_12_12_struct_000045_spg12,2.888888888888889,1.852592444503674
CrystalFormer-alex20,formula_La4CoCu3_gen_output1_spg_25_25_struct_000025_spg25_relaxed.cif,-0.0009594783,-0.9535200853196732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4CoCu3_gen_output1_spg_25_25_struct_000025_spg25_relaxed.cif,-0.17103213,La4CoCu3_gen_output1_spg_25_25_struct_000025_spg25,4.625,2.2325713874364688
CrystalFormer-alex20,formula_La5Te4O_gen_output0_spg_79_79_struct_000000_spg79_relaxed.cif,0.00030647963,-2.540614471912604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5Te4O_gen_output0_spg_79_79_struct_000000_spg79_relaxed.cif,-2.0444293,La5Te4O_gen_output0_spg_79_79_struct_000000_spg79,3.0,2.449489742783178
CrystalFormer-alex20,formula_LaTb11(PmY)2_gen_output2_spg_38_38_struct_000009_spg38_relaxed.cif,-0.00090322644,-0.3232115308774025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb11(PmY)2_gen_output2_spg_38_38_struct_000009_spg38_relaxed.cif,0.020861194,LaTb11(PmY)2_gen_output2_spg_38_38_struct_000009_spg38,12.0,0.0
CrystalFormer-alex20,formula_La3PrDy4_gen_output0_spg_31_31_struct_000001_spg31_relaxed.cif,-0.00062197074,-0.3687699955546054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3PrDy4_gen_output0_spg_31_31_struct_000001_spg31_relaxed.cif,0.026049197,La3PrDy4_gen_output0_spg_31_31_struct_000001_spg31,12.0,0.0
CrystalFormer-alex20,formula_La3Pr4Nd_gen_output0_spg_53_53_struct_000005_spg53_relaxed.cif,-0.0007341355,-0.3265473663318949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Pr4Nd_gen_output0_spg_53_53_struct_000005_spg53_relaxed.cif,0.01575476,La3Pr4Nd_gen_output0_spg_53_53_struct_000005_spg53,12.0,0.0
CrystalFormer-alex20,formula_La3Sm4In_gen_output0_spg_31_31_struct_000017_spg31_relaxed.cif,-0.00024658442,-0.496793538246037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Sm4In_gen_output0_spg_31_31_struct_000017_spg31_relaxed.cif,-0.088551685,La3Sm4In_gen_output0_spg_31_31_struct_000017_spg31,10.375,1.3169567191065923
CrystalFormer-alex20,formula_LaPmDy2_gen_output0_spg_187_187_struct_000046_spg187_relaxed.cif,-0.0011516362,-0.5275847787548761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPmDy2_gen_output0_spg_187_187_struct_000046_spg187_relaxed.cif,0.024916023,LaPmDy2_gen_output0_spg_187_187_struct_000046_spg187,12.0,0.0
CrystalFormer-alex20,formula_LaCeMg17_gen_output0_spg_160_160_struct_000101_spg160_relaxed.cif,-0.00028122962,1.2015665781883938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaCeMg17_gen_output0_spg_160_160_struct_000101_spg160_relaxed.cif,-0.0029050857,LaCeMg17_gen_output0_spg_160_160_struct_000101_spg160,8.894736842105264,2.1495345112275936
CrystalFormer-alex20,formula_LaSmVTcO6_gen_output1_spg_7_7_struct_000019_spg7_relaxed.cif,-0.0011190064,-0.030785762230661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSmVTcO6_gen_output1_spg_7_7_struct_000019_spg7_relaxed.cif,-3.040815,LaSmVTcO6_gen_output1_spg_7_7_struct_000019_spg7,3.4,1.8000000000000003
CrystalFormer-alex20,formula_Li2(MnSe)3_gen_output1_spg_31_31_struct_000037_spg31_relaxed.cif,0.0014676675,-0.3474494928772657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2(MnSe)3_gen_output1_spg_31_31_struct_000037_spg31_relaxed.cif,-0.636501,Li2(MnSe)3_gen_output1_spg_31_31_struct_000037_spg31,5.5,1.5811388300841898
CrystalFormer-alex20,formula_LaGaB_gen_output0_spg_180_180_struct_000067_spg180_relaxed.cif,0.00031906366,-5.0240007371853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGaB_gen_output0_spg_180_180_struct_000067_spg180_relaxed.cif,0.18541273,LaGaB_gen_output0_spg_180_180_struct_000067_spg180,2.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_La4Tb3_gen_output2_spg_160_160_struct_000096_spg160_relaxed.cif,-0.00092806295,-0.2505218031063491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Tb3_gen_output2_spg_160_160_struct_000096_spg160_relaxed.cif,0.12883887,La4Tb3_gen_output2_spg_160_160_struct_000096_spg160,9.0,1.3093073414159542
CrystalFormer-alex20,formula_LaAl2Cu3_gen_output12_spg_63_63_struct_000015_spg63_relaxed.cif,0.00017677248,1.1103603070764333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAl2Cu3_gen_output12_spg_63_63_struct_000015_spg63_relaxed.cif,-0.40253204,LaAl2Cu3_gen_output12_spg_63_63_struct_000015_spg63,6.833333333333333,1.5723301886761007
CrystalFormer-alex20,formula_La2Zn3Ge4Ir_gen_output0_spg_115_115_struct_000083_spg115_relaxed.cif,-0.0009786412,-2.0574904866765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La2Zn3Ge4Ir_gen_output0_spg_115_115_struct_000083_spg115_relaxed.cif,-0.57735693,La2Zn3Ge4Ir_gen_output0_spg_115_115_struct_000083_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Li2(ZrAu)3_gen_output0_spg_193_193_struct_000088_spg193_relaxed.cif,-0.0004054904,-0.4140077309194336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2(ZrAu)3_gen_output0_spg_193_193_struct_000088_spg193_relaxed.cif,-0.4972943,Li2(ZrAu)3_gen_output0_spg_193_193_struct_000088_spg193,8.0,2.598076211353316
CrystalFormer-alex20,formula_LaMgAl_gen_output0_spg_74_74_struct_000043_spg74_relaxed.cif,0.00034582987,-1.0942037080154878e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaMgAl_gen_output0_spg_74_74_struct_000043_spg74_relaxed.cif,-0.301088,LaMgAl_gen_output0_spg_74_74_struct_000043_spg74,8.666666666666666,3.7712361663282534
CrystalFormer-alex20,formula_La2VSi3Rh4_gen_output1_spg_115_115_struct_000026_spg115_relaxed.cif,-0.0002227202,-0.0868228037624073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La2VSi3Rh4_gen_output1_spg_115_115_struct_000026_spg115_relaxed.cif,-0.96001315,La2VSi3Rh4_gen_output1_spg_115_115_struct_000026_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Li(HfSi)2_gen_output0_spg_127_127_struct_000043_spg127_relaxed.cif,-0.0011249483,-9.556745976744385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(HfSi)2_gen_output0_spg_127_127_struct_000043_spg127_relaxed.cif,-0.66082585,Li(HfSi)2_gen_output0_spg_127_127_struct_000043_spg127,3.6,2.2449944320643644
CrystalFormer-alex20,formula_LaInAu_gen_output3_spg_216_216_struct_000038_spg216_relaxed.cif,0.00044870004,-1.436718865476997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaInAu_gen_output3_spg_216_216_struct_000038_spg216_relaxed.cif,-0.7563069,LaInAu_gen_output3_spg_216_216_struct_000038_spg216,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_La6Te2Rh_gen_output4_spg_189_189_struct_000006_spg189_relaxed.cif,0.00010092184,-0.7338650277896765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6Te2Rh_gen_output4_spg_189_189_struct_000006_spg189_relaxed.cif,-0.99313235,La6Te2Rh_gen_output4_spg_189_189_struct_000006_spg189,5.333333333333333,2.6246692913372702
CrystalFormer-alex20,formula_La4TbAl_gen_output5_spg_15_15_struct_000032_spg15_relaxed.cif,0.00024428964,-0.720966143663284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4TbAl_gen_output5_spg_15_15_struct_000032_spg15_relaxed.cif,-0.051246315,La4TbAl_gen_output5_spg_15_15_struct_000032_spg15,9.666666666666666,1.247219128924647
CrystalFormer-alex20,formula_LaDyPt_gen_output0_spg_190_190_struct_000003_spg190_relaxed.cif,-0.0010906495,-0.6037643391467694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaDyPt_gen_output0_spg_190_190_struct_000003_spg190_relaxed.cif,-0.8820647,LaDyPt_gen_output0_spg_190_190_struct_000003_spg190,4.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_Li(MgPd)2_gen_output2_spg_127_127_struct_000057_spg127_relaxed.cif,-0.0011543483,-1.368956631126018e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(MgPd)2_gen_output2_spg_127_127_struct_000057_spg127_relaxed.cif,-0.5537931,Li(MgPd)2_gen_output2_spg_127_127_struct_000057_spg127,6.8,0.9797958971132713
CrystalFormer-alex20,formula_Li(Al3Cu)2_gen_output7_spg_12_12_struct_000089_spg12_relaxed.cif,0.0004279241,-1.114537039043578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(Al3Cu)2_gen_output7_spg_12_12_struct_000089_spg12_relaxed.cif,-0.13843954,Li(Al3Cu)2_gen_output7_spg_12_12_struct_000089_spg12,6.888888888888889,1.7916128329552332
CrystalFormer-alex20,formula_Li(AcRh)2_gen_output4_spg_71_71_struct_000093_spg71_relaxed.cif,8.548424e-05,-1.4625579135907256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(AcRh)2_gen_output4_spg_71_71_struct_000093_spg71_relaxed.cif,-0.5351497,Li(AcRh)2_gen_output4_spg_71_71_struct_000093_spg71,6.0,1.6733200530681511
CrystalFormer-alex20,formula_La3Ge4Ir3_gen_output1_spg_220_220_struct_000010_spg220_relaxed.cif,0.0009473637,-0.5799583046772335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Ge4Ir3_gen_output1_spg_220_220_struct_000010_spg220_relaxed.cif,-0.82985294,La3Ge4Ir3_gen_output1_spg_220_220_struct_000010_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_Li2CaLaF8_gen_output2_spg_82_82_struct_000008_spg82_relaxed.cif,1.0033247,-0.0464767779365166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2CaLaF8_gen_output2_spg_82_82_struct_000008_spg82_relaxed.cif,-3.7183316,Li2CaLaF8_gen_output2_spg_82_82_struct_000008_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_La8PdPt3_gen_output0_spg_21_21_struct_000003_spg21_relaxed.cif,-0.0004372932,-7.277133001068183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La8PdPt3_gen_output0_spg_21_21_struct_000003_spg21_relaxed.cif,-0.7263715,La8PdPt3_gen_output0_spg_21_21_struct_000003_spg21,4.0,1.4142135623730951
CrystalFormer-alex20,formula_La4Tl5Hg2_gen_output2_spg_10_10_struct_000003_spg10_relaxed.cif,-0.0014183894,-0.6477909749699251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Tl5Hg2_gen_output2_spg_10_10_struct_000003_spg10_relaxed.cif,-0.43914935,La4Tl5Hg2_gen_output2_spg_10_10_struct_000003_spg10,6.363636363636363,3.023325299693798
CrystalFormer-alex20,formula_La4TbHg3_gen_output0_spg_47_47_struct_000036_spg47_relaxed.cif,-0.001258038,-0.81282745300484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4TbHg3_gen_output0_spg_47_47_struct_000036_spg47_relaxed.cif,-0.3430654,La4TbHg3_gen_output0_spg_47_47_struct_000036_spg47,8.0,0.0
CrystalFormer-alex20,formula_LaHf5(SnSb)2_gen_output1_spg_59_59_struct_000054_spg59_relaxed.cif,0.00034846365,-1.0325868727191625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHf5(SnSb)2_gen_output1_spg_59_59_struct_000054_spg59_relaxed.cif,-0.54133004,LaHf5(SnSb)2_gen_output1_spg_59_59_struct_000054_spg59,6.0,1.7320508075688772
CrystalFormer-alex20,formula_Li(PbAu)2_gen_output1_spg_127_127_struct_000063_spg127_relaxed.cif,-0.0011188686,-9.826087825433549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(PbAu)2_gen_output1_spg_127_127_struct_000063_spg127_relaxed.cif,-0.27327913,Li(PbAu)2_gen_output1_spg_127_127_struct_000063_spg127,5.2,0.7483314773547882
CrystalFormer-alex20,formula_LaPm3PrHo2Sc_gen_output0_spg_53_53_struct_000003_spg53_relaxed.cif,-0.0012492314,-0.7440360033757558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPm3PrHo2Sc_gen_output0_spg_53_53_struct_000003_spg53_relaxed.cif,0.021307096,LaPm3PrHo2Sc_gen_output0_spg_53_53_struct_000003_spg53,12.0,0.0
CrystalFormer-alex20,formula_La3PtI_gen_output3_spg_227_227_struct_000089_spg227_relaxed.cif,0.0012270324,8.922796238633431e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3PtI_gen_output3_spg_227_227_struct_000089_spg227_relaxed.cif,-1.2915244,La3PtI_gen_output3_spg_227_227_struct_000089_spg227,3.6,1.9595917942265424
CrystalFormer-alex20,formula_LaMg2Pd3_gen_output0_spg_26_26_struct_000083_spg26_relaxed.cif,-0.00034242123,-1.0510341110831978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaMg2Pd3_gen_output0_spg_26_26_struct_000083_spg26_relaxed.cif,-0.7215878,LaMg2Pd3_gen_output0_spg_26_26_struct_000083_spg26,6.166666666666667,1.2133516482134197
CrystalFormer-alex20,formula_La3Pb4Au3_gen_output1_spg_220_220_struct_000007_spg220_relaxed.cif,0.00020135939,8.615846084040197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Pb4Au3_gen_output1_spg_220_220_struct_000007_spg220_relaxed.cif,-0.6568216,La3Pb4Au3_gen_output1_spg_220_220_struct_000007_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_La4AgRhCl2_gen_output0_spg_10_10_struct_000078_spg10_relaxed.cif,0.00093057007,-5.6864544820038054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4AgRhCl2_gen_output0_spg_10_10_struct_000078_spg10_relaxed.cif,-1.2590126,La4AgRhCl2_gen_output0_spg_10_10_struct_000078_spg10,5.25,0.82915619758885
CrystalFormer-alex20,formula_Li(InRh)2_gen_output1_spg_127_127_struct_000050_spg127_relaxed.cif,-0.001268141,6.545406927886165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(InRh)2_gen_output1_spg_127_127_struct_000050_spg127_relaxed.cif,-0.43060273,Li(InRh)2_gen_output1_spg_127_127_struct_000050_spg127,6.8,0.9797958971132713
CrystalFormer-alex20,formula_La6CdGa2_gen_output0_spg_189_189_struct_000073_spg189_relaxed.cif,-4.7851354e-05,-6.331963690764358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6CdGa2_gen_output0_spg_189_189_struct_000073_spg189_relaxed.cif,-0.31703287,La6CdGa2_gen_output0_spg_189_189_struct_000073_spg189,5.666666666666667,1.4907119849998598
CrystalFormer-alex20,formula_LaSnPt10_gen_output0_spg_47_47_struct_000010_spg47_relaxed.cif,-0.0016417839,-1.0873353910406989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSnPt10_gen_output0_spg_47_47_struct_000010_spg47_relaxed.cif,-0.45817596,LaSnPt10_gen_output0_spg_47_47_struct_000010_spg47,7.666666666666667,2.1343747458109497
CrystalFormer-alex20,formula_LaTbDy8Sc_gen_output0_spg_42_42_struct_000043_spg42_relaxed.cif,-0.0012840144,-1.2258827887285504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbDy8Sc_gen_output0_spg_42_42_struct_000043_spg42_relaxed.cif,0.022500232,LaTbDy8Sc_gen_output0_spg_42_42_struct_000043_spg42,8.727272727272727,2.7990553306073918
CrystalFormer-alex20,formula_La3Pm2Sn3_gen_output0_spg_193_193_struct_000112_spg193_relaxed.cif,0.00045115128,-5.7124652166595934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Pm2Sn3_gen_output0_spg_193_193_struct_000112_spg193_relaxed.cif,-0.69353485,La3Pm2Sn3_gen_output0_spg_193_193_struct_000112_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_LaAl4Rh_gen_output0_spg_51_51_struct_000028_spg51_relaxed.cif,0.00015398487,-5.816587966430965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAl4Rh_gen_output0_spg_51_51_struct_000028_spg51_relaxed.cif,-0.7178726,LaAl4Rh_gen_output0_spg_51_51_struct_000028_spg51,4.833333333333333,2.733536577809454
CrystalFormer-alex20,formula_Li(SnPd3)2_gen_output18_spg_12_12_struct_000075_spg12_relaxed.cif,0.0008068383,-1.0340669650499393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(SnPd3)2_gen_output18_spg_12_12_struct_000075_spg12_relaxed.cif,-0.5105736,Li(SnPd3)2_gen_output18_spg_12_12_struct_000075_spg12,10.0,0.6666666666666666
CrystalFormer-alex20,formula_LaPmHo3TmSc2_gen_output0_spg_144_144_struct_000006_spg144_relaxed.cif,-0.0013348535,-0.4676352134929276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPmHo3TmSc2_gen_output0_spg_144_144_struct_000006_spg144_relaxed.cif,0.039037928,LaPmHo3TmSc2_gen_output0_spg_144_144_struct_000006_spg144,6.0,2.345207879911715
CrystalFormer-alex20,formula_La5Al2In_gen_output1_spg_140_140_struct_000046_spg140_relaxed.cif,0.00042319298,-0.2537821708281609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5Al2In_gen_output1_spg_140_140_struct_000046_spg140_relaxed.cif,-0.3136692,La5Al2In_gen_output1_spg_140_140_struct_000046_spg140,4.5,2.6457513110645907
CrystalFormer-alex20,formula_LaScCdIn_gen_output0_spg_216_216_struct_000036_spg216_relaxed.cif,-0.0010739416,-1.5802628564493305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaScCdIn_gen_output0_spg_216_216_struct_000036_spg216_relaxed.cif,-0.40266913,LaScCdIn_gen_output0_spg_216_216_struct_000036_spg216,8.0,0.0
CrystalFormer-alex20,formula_LaSm2TmTl2_gen_output0_spg_26_26_struct_000016_spg26_relaxed.cif,-0.00082691386,-9.022990933124377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSm2TmTl2_gen_output0_spg_26_26_struct_000016_spg26_relaxed.cif,-0.2709066,LaSm2TmTl2_gen_output0_spg_26_26_struct_000016_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_Li(SiPt2)2_gen_output1_spg_136_136_struct_000069_spg136_relaxed.cif,-0.0011364073,-1.0734154311338913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(SiPt2)2_gen_output1_spg_136_136_struct_000069_spg136_relaxed.cif,-0.69902694,Li(SiPt2)2_gen_output1_spg_136_136_struct_000069_spg136,3.7142857142857144,1.4846149779161808
CrystalFormer-alex20,formula_La4Zn2CdGa_gen_output10_spg_166_166_struct_000040_spg166_relaxed.cif,-0.0006122254,8.289702495668022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Zn2CdGa_gen_output10_spg_166_166_struct_000040_spg166_relaxed.cif,-0.386455,La4Zn2CdGa_gen_output10_spg_166_166_struct_000040_spg166,8.0,0.0
CrystalFormer-alex20,formula_LaSm2In_gen_output0_spg_123_123_struct_000044_spg123_relaxed.cif,-0.00044545904,-8.751765752923357e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSm2In_gen_output0_spg_123_123_struct_000044_spg123_relaxed.cif,-0.24754423,LaSm2In_gen_output0_spg_123_123_struct_000044_spg123,7.0,3.3166247903554
CrystalFormer-alex20,formula_Li2Ca2FePO9_gen_output0_spg_3_3_struct_000048_spg3_relaxed.cif,1.0001212,-6.080866660780234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2Ca2FePO9_gen_output0_spg_3_3_struct_000048_spg3_relaxed.cif,-2.1777096,Li2Ca2FePO9_gen_output0_spg_3_3_struct_000048_spg3,1.7333333333333334,0.85374989832438
CrystalFormer-alex20,formula_La3Tb3(PrEr)2_gen_output0_spg_58_58_struct_000075_spg58_relaxed.cif,-0.00059084594,-2.9764164532856384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Tb3(PrEr)2_gen_output0_spg_58_58_struct_000075_spg58_relaxed.cif,0.1350457,La3Tb3(PrEr)2_gen_output0_spg_58_58_struct_000075_spg58,6.0,2.1908902300206643
CrystalFormer-alex20,formula_LaSc3In4_gen_output0_spg_51_51_struct_000022_spg51_relaxed.cif,-0.0007022433,-1.4435505833791148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSc3In4_gen_output0_spg_51_51_struct_000022_spg51_relaxed.cif,-0.4402306,LaSc3In4_gen_output0_spg_51_51_struct_000022_spg51,11.5,0.5
CrystalFormer-alex20,formula_La3Ho3Tl_gen_output0_spg_176_176_struct_000100_spg176_relaxed.cif,7.329509e-05,-0.9522184237684006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Ho3Tl_gen_output0_spg_176_176_struct_000100_spg176_relaxed.cif,-0.062080227,La3Ho3Tl_gen_output0_spg_176_176_struct_000100_spg176,9.857142857142858,2.4743582965269675
CrystalFormer-alex20,formula_LaTbTl_gen_output4_spg_62_62_struct_000071_spg62_relaxed.cif,0.00026546046,-7.82495096034801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbTl_gen_output4_spg_62_62_struct_000071_spg62_relaxed.cif,-0.30516067,LaTbTl_gen_output4_spg_62_62_struct_000071_spg62,6.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_La5SmPb3_gen_output3_spg_193_193_struct_000000_spg193_relaxed.cif,-0.0013073012,-7.15512573990234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5SmPb3_gen_output3_spg_193_193_struct_000000_spg193_relaxed.cif,-0.52128875,La5SmPb3_gen_output3_spg_193_193_struct_000000_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_La4ZnSi3_gen_output0_spg_25_25_struct_000010_spg25_relaxed.cif,-0.0005386919,-0.0383300751782313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4ZnSi3_gen_output0_spg_25_25_struct_000010_spg25_relaxed.cif,-0.64848703,La4ZnSi3_gen_output0_spg_25_25_struct_000010_spg25,4.5,2.5
CrystalFormer-alex20,formula_LaPrDy_gen_output4_spg_187_187_struct_000050_spg187_relaxed.cif,-0.0007796101,-1.0117394866037857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPrDy_gen_output4_spg_187_187_struct_000050_spg187_relaxed.cif,0.04017724,LaPrDy_gen_output4_spg_187_187_struct_000050_spg187,8.0,4.242640687119285
CrystalFormer-alex20,formula_La5SiPb3_gen_output2_spg_193_193_struct_000036_spg193_relaxed.cif,-8.177012e-05,-0.8447047543967211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5SiPb3_gen_output2_spg_193_193_struct_000036_spg193_relaxed.cif,-0.66561794,La5SiPb3_gen_output2_spg_193_193_struct_000036_spg193,5.444444444444445,2.499382639822665
CrystalFormer-alex20,formula_La3Ir_gen_output0_spg_52_52_struct_000005_spg52_relaxed.cif,-0.00058496743,-6.473926302914505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Ir_gen_output0_spg_52_52_struct_000005_spg52_relaxed.cif,-0.5159677,La3Ir_gen_output0_spg_52_52_struct_000005_spg52,3.0,1.7320508075688772
CrystalFormer-alex20,formula_LaNpV2O8_gen_output1_spg_82_82_struct_000043_spg82_relaxed.cif,0.9994881,-0.0512130945057583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaNpV2O8_gen_output1_spg_82_82_struct_000043_spg82_relaxed.cif,-3.052315,LaNpV2O8_gen_output1_spg_82_82_struct_000043_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_LaTb2YTm_gen_output0_spg_82_82_struct_000098_spg82_relaxed.cif,-0.00093086064,5.6464815562239626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb2YTm_gen_output0_spg_82_82_struct_000098_spg82_relaxed.cif,0.128196,LaTb2YTm_gen_output0_spg_82_82_struct_000098_spg82,5.8,2.4000000000000004
CrystalFormer-alex20,formula_LaTbSmTh_gen_output1_spg_99_99_struct_000051_spg99_relaxed.cif,-0.00013298541,-0.5392874442555639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbSmTh_gen_output1_spg_99_99_struct_000051_spg99_relaxed.cif,0.018458635,LaTbSmTh_gen_output1_spg_99_99_struct_000051_spg99,12.0,0.0
CrystalFormer-alex20,formula_La4ScHg6_gen_output0_spg_89_89_struct_000001_spg89_relaxed.cif,-0.002078332,-1.870426194659517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4ScHg6_gen_output0_spg_89_89_struct_000001_spg89_relaxed.cif,-0.9992937,La4ScHg6_gen_output0_spg_89_89_struct_000001_spg89,2.3636363636363638,1.4316377952748747
CrystalFormer-alex20,formula_La3Pr3Dy_gen_output0_spg_176_176_struct_000012_spg176_relaxed.cif,-0.0008748397,-0.1727191868693635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Pr3Dy_gen_output0_spg_176_176_struct_000012_spg176_relaxed.cif,0.017820656,La3Pr3Dy_gen_output0_spg_176_176_struct_000012_spg176,12.0,0.0
CrystalFormer-alex20,formula_La3PtAu_gen_output0_spg_161_161_struct_000115_spg161_relaxed.cif,0.0001443252,-0.3028463313105779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3PtAu_gen_output0_spg_161_161_struct_000115_spg161_relaxed.cif,-0.844609,La3PtAu_gen_output0_spg_161_161_struct_000115_spg161,3.6,1.2000000000000002
CrystalFormer-alex20,formula_LaHfNpO6_gen_output0_spg_163_163_struct_000042_spg163_relaxed.cif,0.9998814,-2.7197855028841134e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHfNpO6_gen_output0_spg_163_163_struct_000042_spg163_relaxed.cif,-3.8134196,LaHfNpO6_gen_output0_spg_163_163_struct_000042_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_LaPIr_gen_output0_spg_198_198_struct_000003_spg198_relaxed.cif,-0.00078597665,-0.0408745284887139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPIr_gen_output0_spg_198_198_struct_000003_spg198_relaxed.cif,-1.2163934,LaPIr_gen_output0_spg_198_198_struct_000003_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_LaTbBi2_gen_output0_spg_6_6_struct_000014_spg6_relaxed.cif,-0.00096347556,-6.48851299714301e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbBi2_gen_output0_spg_6_6_struct_000014_spg6_relaxed.cif,-0.9487951,LaTbBi2_gen_output0_spg_6_6_struct_000014_spg6,6.0,0.0
CrystalFormer-alex20,formula_La4ScSe5_gen_output0_spg_79_79_struct_000001_spg79_relaxed.cif,-0.0006081909,-1.82697031740844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4ScSe5_gen_output0_spg_79_79_struct_000001_spg79_relaxed.cif,-2.122551,La4ScSe5_gen_output0_spg_79_79_struct_000001_spg79,6.0,0.0
CrystalFormer-alex20,formula_La3Sn4Rh3_gen_output1_spg_220_220_struct_000040_spg220_relaxed.cif,-1.4126301e-05,-1.1743586929026765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Sn4Rh3_gen_output1_spg_220_220_struct_000040_spg220_relaxed.cif,-0.88074625,La3Sn4Rh3_gen_output1_spg_220_220_struct_000040_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_La5InSn3_gen_output0_spg_193_193_struct_000042_spg193_relaxed.cif,0.001184456,-6.622435235485764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5InSn3_gen_output0_spg_193_193_struct_000042_spg193_relaxed.cif,-0.71146524,La5InSn3_gen_output0_spg_193_193_struct_000042_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_LaGaSiW_gen_output0_spg_129_129_struct_000095_spg129_relaxed.cif,0.0006615296,-0.4829126980028712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGaSiW_gen_output0_spg_129_129_struct_000095_spg129_relaxed.cif,-0.51993775,LaGaSiW_gen_output0_spg_129_129_struct_000095_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_LaSc5Tl2_gen_output0_spg_71_71_struct_000064_spg71_relaxed.cif,-0.0009631403,-1.1366824355488945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSc5Tl2_gen_output0_spg_71_71_struct_000064_spg71_relaxed.cif,-0.21052206,LaSc5Tl2_gen_output0_spg_71_71_struct_000064_spg71,7.25,3.031088913245535
CrystalFormer-alex20,formula_LaPm2AlSi_gen_output0_spg_9_9_struct_000047_spg9_relaxed.cif,-0.000111468136,-0.6370513157394815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPm2AlSi_gen_output0_spg_9_9_struct_000047_spg9_relaxed.cif,-0.43484485,LaPm2AlSi_gen_output0_spg_9_9_struct_000047_spg9,4.4,2.8000000000000003
CrystalFormer-alex20,formula_Li(MgCd2)6_gen_output4_spg_148_148_struct_000057_spg148_relaxed.cif,-0.0011743233,-1.784531945858088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(MgCd2)6_gen_output4_spg_148_148_struct_000057_spg148_relaxed.cif,-0.10811007,Li(MgCd2)6_gen_output4_spg_148_148_struct_000057_spg148,8.842105263157896,1.5308462707630515
CrystalFormer-alex20,formula_LaTb2Tm_gen_output0_spg_25_25_struct_000081_spg25_relaxed.cif,-0.00067959353,-0.8932233232655533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb2Tm_gen_output0_spg_25_25_struct_000081_spg25_relaxed.cif,0.02248244,LaTb2Tm_gen_output0_spg_25_25_struct_000081_spg25,12.0,0.0
CrystalFormer-alex20,formula_LaTb2Hf_gen_output3_spg_160_160_struct_000072_spg160_relaxed.cif,-0.0018151924,-7.4099138107957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb2Hf_gen_output3_spg_160_160_struct_000072_spg160_relaxed.cif,0.114569604,LaTb2Hf_gen_output3_spg_160_160_struct_000072_spg160,10.5,1.5
CrystalFormer-alex20,formula_LaNpSbO2_gen_output0_spg_107_107_struct_000237_spg107_relaxed.cif,0.0009099096,-0.6991905008523887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaNpSbO2_gen_output0_spg_107_107_struct_000237_spg107_relaxed.cif,-2.7275498,LaNpSbO2_gen_output0_spg_107_107_struct_000237_spg107,5.6,3.2
CrystalFormer-alex20,formula_LaScPb_gen_output17_spg_62_62_struct_000024_spg62_relaxed.cif,-0.00067284703,5.366302074498634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaScPb_gen_output17_spg_62_62_struct_000024_spg62_relaxed.cif,-0.543567,LaScPb_gen_output17_spg_62_62_struct_000024_spg62,6.0,1.632993161855452
CrystalFormer-alex20,formula_LaAg2Hg_gen_output2_spg_38_38_struct_000087_spg38_relaxed.cif,-9.7990036e-05,-0.8599829902455757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAg2Hg_gen_output2_spg_38_38_struct_000087_spg38_relaxed.cif,-0.329508,LaAg2Hg_gen_output2_spg_38_38_struct_000087_spg38,4.0,1.224744871391589
CrystalFormer-alex20,formula_Li15MgHg4_gen_output6_spg_123_123_struct_000009_spg123_relaxed.cif,-0.0019237846,-8.180407488420823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li15MgHg4_gen_output6_spg_123_123_struct_000009_spg123_relaxed.cif,-0.2093887,Li15MgHg4_gen_output6_spg_123_123_struct_000009_spg123,12.0,0.0
CrystalFormer-alex20,formula_LaHf(GaSn)2_gen_output7_spg_164_164_struct_000053_spg164_relaxed.cif,0.00039273128,-0.5233617867258066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHf(GaSn)2_gen_output7_spg_164_164_struct_000053_spg164_relaxed.cif,-0.5105753,LaHf(GaSn)2_gen_output7_spg_164_164_struct_000053_spg164,7.0,4.281744192888376
CrystalFormer-alex20,formula_La4PrHo7_gen_output4_spg_2_2_struct_000001_spg2_relaxed.cif,-0.00058504194,-0.513235769524717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4PrHo7_gen_output4_spg_2_2_struct_000001_spg2_relaxed.cif,0.02268073,La4PrHo7_gen_output4_spg_2_2_struct_000001_spg2,12.0,0.0
CrystalFormer-alex20,formula_LaPr3Sm4_gen_output0_spg_31_31_struct_000004_spg31_relaxed.cif,-0.00074323267,-0.2430474030215348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPr3Sm4_gen_output0_spg_31_31_struct_000004_spg31_relaxed.cif,0.016666204,LaPr3Sm4_gen_output0_spg_31_31_struct_000004_spg31,12.0,0.0
CrystalFormer-alex20,formula_LaSnNO_gen_output0_spg_26_26_struct_000098_spg26_relaxed.cif,0.9968754,-0.3208761155929554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSnNO_gen_output0_spg_26_26_struct_000098_spg26_relaxed.cif,-1.4374955,LaSnNO_gen_output0_spg_26_26_struct_000098_spg26,3.5,1.6583123951777
CrystalFormer-alex20,formula_Li2AsO5_gen_output0_spg_9_9_struct_000051_spg9_relaxed.cif,1.0010726,-3.5273669923974253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2AsO5_gen_output0_spg_9_9_struct_000051_spg9_relaxed.cif,-1.5099251,Li2AsO5_gen_output0_spg_9_9_struct_000051_spg9,1.75,1.299038105676658
CrystalFormer-alex20,formula_La3SmIn_gen_output0_spg_9_9_struct_000038_spg9_relaxed.cif,-0.00016667321,-0.0148523649618325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3SmIn_gen_output0_spg_9_9_struct_000038_spg9_relaxed.cif,-0.1815417,La3SmIn_gen_output0_spg_9_9_struct_000038_spg9,9.6,1.2
CrystalFormer-alex20,formula_La3PrH_gen_output1_spg_221_221_struct_000009_spg221_relaxed.cif,-0.0006343201,-2.6642430304912107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3PrH_gen_output1_spg_221_221_struct_000009_spg221_relaxed.cif,-0.19492802,La3PrH_gen_output1_spg_221_221_struct_000009_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_La4Pd2Pt_gen_output0_spg_24_24_struct_000001_spg24_relaxed.cif,-0.00035041943,-7.298915205603397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Pd2Pt_gen_output0_spg_24_24_struct_000001_spg24_relaxed.cif,-0.8027725,La4Pd2Pt_gen_output0_spg_24_24_struct_000001_spg24,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Li2Be2AlPd5_gen_output0_spg_127_127_struct_000033_spg127_relaxed.cif,-0.0013011321,-1.7752995204849082e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2Be2AlPd5_gen_output0_spg_127_127_struct_000033_spg127_relaxed.cif,-0.6547075,Li2Be2AlPd5_gen_output0_spg_127_127_struct_000033_spg127,5.0,2.8284271247461903
CrystalFormer-alex20,formula_LaAlIn_gen_output1_spg_62_62_struct_000098_spg62_relaxed.cif,0.0005611293,-1.0327718588777997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAlIn_gen_output1_spg_62_62_struct_000098_spg62_relaxed.cif,-0.49701694,LaAlIn_gen_output1_spg_62_62_struct_000098_spg62,5.0,1.632993161855452
CrystalFormer-alex20,formula_LaFe2AsO6_gen_output2_spg_1_1_struct_000004_spg1_relaxed.cif,0.99941564,-0.7847456660954547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaFe2AsO6_gen_output2_spg_1_1_struct_000004_spg1_relaxed.cif,-2.253217,LaFe2AsO6_gen_output2_spg_1_1_struct_000004_spg1,2.8,1.7204650534085255
CrystalFormer-alex20,formula_LaAl6_gen_output0_spg_125_125_struct_000013_spg125_relaxed.cif,0.0006825179,9.493145323621621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAl6_gen_output0_spg_125_125_struct_000013_spg125_relaxed.cif,-0.26417696,LaAl6_gen_output0_spg_125_125_struct_000013_spg125,4.857142857142857,3.0438965360946453
CrystalFormer-alex20,formula_La4TbTm4_gen_output8_spg_139_139_struct_000010_spg139_relaxed.cif,-0.0005797595,-0.1992390450741011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4TbTm4_gen_output8_spg_139_139_struct_000010_spg139_relaxed.cif,0.023257494,La4TbTm4_gen_output8_spg_139_139_struct_000010_spg139,12.0,0.0
CrystalFormer-alex20,formula_LaTb4PmY8_gen_output0_spg_1_1_struct_000009_spg1_relaxed.cif,-0.0009514317,-0.0112829168786975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb4PmY8_gen_output0_spg_1_1_struct_000009_spg1_relaxed.cif,0.03123808,LaTb4PmY8_gen_output0_spg_1_1_struct_000009_spg1,8.857142857142858,1.245399698154478
CrystalFormer-alex20,formula_LaSiO4_gen_output1_spg_141_141_struct_000024_spg141_relaxed.cif,0.9982836,1.843903463204872e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSiO4_gen_output1_spg_141_141_struct_000024_spg141_relaxed.cif,-3.2242694,LaSiO4_gen_output1_spg_141_141_struct_000024_spg141,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_LaTb2Y5TmSc_gen_output0_spg_4_4_struct_000085_spg4_relaxed.cif,-0.00082854554,-0.0157830331777008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb2Y5TmSc_gen_output0_spg_4_4_struct_000085_spg4_relaxed.cif,0.032012865,LaTb2Y5TmSc_gen_output0_spg_4_4_struct_000085_spg4,9.5,1.91049731745428
CrystalFormer-alex20,formula_LaPr2SmBi4_gen_output0_spg_10_10_struct_000222_spg10_relaxed.cif,-0.0014750436,-6.120270376405432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPr2SmBi4_gen_output0_spg_10_10_struct_000222_spg10_relaxed.cif,-0.95162046,LaPr2SmBi4_gen_output0_spg_10_10_struct_000222_spg10,6.0,0.0
CrystalFormer-alex20,formula_LaSc2In_gen_output2_spg_164_164_struct_000098_spg164_relaxed.cif,-0.00019904226,-1.5568282660071309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSc2In_gen_output2_spg_164_164_struct_000098_spg164_relaxed.cif,-0.19343083,LaSc2In_gen_output2_spg_164_164_struct_000098_spg164,7.75,0.4330127018922193
CrystalFormer-alex20,formula_Li(Dy2Ni)6_gen_output0_spg_204_204_struct_000051_spg204_relaxed.cif,-0.0009131916,-4.119390578865156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(Dy2Ni)6_gen_output0_spg_204_204_struct_000051_spg204_relaxed.cif,-0.30578503,Li(Dy2Ni)6_gen_output0_spg_204_204_struct_000051_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_LaDy2YEr2_gen_output0_spg_58_58_struct_000001_spg58_relaxed.cif,-0.0011476018,-0.9878033487775324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaDy2YEr2_gen_output0_spg_58_58_struct_000001_spg58_relaxed.cif,0.03626454,LaDy2YEr2_gen_output0_spg_58_58_struct_000001_spg58,8.0,4.242640687119285
CrystalFormer-alex20,formula_LaInPt2_gen_output0_spg_51_51_struct_000045_spg51_relaxed.cif,-0.0008003861,-1.0028842315821281e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaInPt2_gen_output0_spg_51_51_struct_000045_spg51_relaxed.cif,-0.90775025,LaInPt2_gen_output0_spg_51_51_struct_000045_spg51,5.25,2.7726341266023544
CrystalFormer-alex20,formula_La3TcPb_gen_output13_spg_62_62_struct_000038_spg62_relaxed.cif,-0.00035279244,-0.7485117319244398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3TcPb_gen_output13_spg_62_62_struct_000038_spg62_relaxed.cif,-0.3248902,La3TcPb_gen_output13_spg_62_62_struct_000038_spg62,3.2,2.993325909419153
CrystalFormer-alex20,formula_Li(BPd)4_gen_output0_spg_86_86_struct_000009_spg86_relaxed.cif,-0.0025639534,-1.7129224555577252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(BPd)4_gen_output0_spg_86_86_struct_000009_spg86_relaxed.cif,-0.10728429,Li(BPd)4_gen_output0_spg_86_86_struct_000009_spg86,3.5555555555555554,2.454524670486058
CrystalFormer-alex20,formula_LaGdTl_gen_output2_spg_107_107_struct_000043_spg107_relaxed.cif,-5.8181584e-05,-0.8760157051528316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGdTl_gen_output2_spg_107_107_struct_000043_spg107_relaxed.cif,-0.30936214,LaGdTl_gen_output2_spg_107_107_struct_000043_spg107,8.666666666666666,0.4714045207910317
CrystalFormer-alex20,formula_LaAl4Ru_gen_output0_spg_51_51_struct_000015_spg51_relaxed.cif,-0.00034207478,-1.521109056118629e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAl4Ru_gen_output0_spg_51_51_struct_000015_spg51_relaxed.cif,-0.6181809,LaAl4Ru_gen_output0_spg_51_51_struct_000015_spg51,4.833333333333333,2.733536577809454
CrystalFormer-alex20,formula_La5GaSe4_gen_output0_spg_87_87_struct_000031_spg87_relaxed.cif,-0.00012540817,-5.788694315197496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5GaSe4_gen_output0_spg_87_87_struct_000031_spg87_relaxed.cif,-1.8987674,La5GaSe4_gen_output0_spg_87_87_struct_000031_spg87,6.0,0.0
CrystalFormer-alex20,formula_LaPr2Pt_gen_output10_spg_62_62_struct_000008_spg62_relaxed.cif,-0.0008493811,-9.655308095714306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPr2Pt_gen_output10_spg_62_62_struct_000008_spg62_relaxed.cif,-0.59262246,LaPr2Pt_gen_output10_spg_62_62_struct_000008_spg62,2.5,1.5
CrystalFormer-alex20,formula_LaThH4_gen_output1_spg_141_141_struct_000038_spg141_relaxed.cif,-7.2781e-05,-2.762340539143674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaThH4_gen_output1_spg_141_141_struct_000038_spg141_relaxed.cif,-0.63463104,LaThH4_gen_output1_spg_141_141_struct_000038_spg141,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_La5Pr3Sc2_gen_output0_spg_199_199_struct_000034_spg199_relaxed.cif,-0.0012061633,-1.100450274940365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5Pr3Sc2_gen_output0_spg_199_199_struct_000034_spg199_relaxed.cif,0.1082654,La5Pr3Sc2_gen_output0_spg_199_199_struct_000034_spg199,5.8,2.85657137141714
CrystalFormer-alex20,formula_Li2CaAcSn2_gen_output6_spg_164_164_struct_000057_spg164_relaxed.cif,-0.00054889545,-7.859602073404197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2CaAcSn2_gen_output6_spg_164_164_struct_000057_spg164_relaxed.cif,-0.62124395,Li2CaAcSn2_gen_output6_spg_164_164_struct_000057_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_LaSi3_gen_output0_spg_113_113_struct_000042_spg113_relaxed.cif,7.186085e-06,-6.067334515597167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSi3_gen_output0_spg_113_113_struct_000042_spg113_relaxed.cif,0.0048278123,LaSi3_gen_output0_spg_113_113_struct_000042_spg113,12.0,0.0
CrystalFormer-alex20,formula_Li2CaFeO4_gen_output1_spg_31_31_struct_000020_spg31_relaxed.cif,0.99845743,-1.0504536720672248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2CaFeO4_gen_output1_spg_31_31_struct_000020_spg31_relaxed.cif,-2.2156472,Li2CaFeO4_gen_output1_spg_31_31_struct_000020_spg31,3.25,0.9682458365518543
CrystalFormer-alex20,formula_La2ZnCd3_gen_output1_spg_25_25_struct_000031_spg25_relaxed.cif,-0.0005803555,-1.1965131491542675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La2ZnCd3_gen_output1_spg_25_25_struct_000031_spg25_relaxed.cif,-0.3738309,La2ZnCd3_gen_output1_spg_25_25_struct_000031_spg25,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_La3ThRh_gen_output0_spg_14_14_struct_000065_spg14_relaxed.cif,-0.000502117,-8.6136339512874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3ThRh_gen_output0_spg_14_14_struct_000065_spg14_relaxed.cif,-0.38286662,La3ThRh_gen_output0_spg_14_14_struct_000065_spg14,3.0,1.7888543819998317
CrystalFormer-alex20,formula_LaZnPd2Rh_gen_output6_spg_63_63_struct_000060_spg63_relaxed.cif,-0.0004944019,-0.470437450990609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaZnPd2Rh_gen_output6_spg_63_63_struct_000060_spg63_relaxed.cif,-0.6734625,LaZnPd2Rh_gen_output6_spg_63_63_struct_000060_spg63,3.6,1.7435595774162693
CrystalFormer-alex20,formula_LaPrHoTh_gen_output0_spg_99_99_struct_000037_spg99_relaxed.cif,-0.00082755834,-0.0276629796576252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPrHoTh_gen_output0_spg_99_99_struct_000037_spg99_relaxed.cif,0.015795633,LaPrHoTh_gen_output0_spg_99_99_struct_000037_spg99,12.0,0.0
CrystalFormer-alex20,formula_La3Si2_gen_output0_spg_167_167_struct_000033_spg167_relaxed.cif,-0.00014099479,-8.052279887983809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Si2_gen_output0_spg_167_167_struct_000033_spg167_relaxed.cif,-0.6675122,La3Si2_gen_output0_spg_167_167_struct_000033_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_La3Sb4Au3_gen_output0_spg_220_220_struct_000000_spg220_relaxed.cif,1.0008487,-1.401491650252256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Sb4Au3_gen_output0_spg_220_220_struct_000000_spg220_relaxed.cif,-1.0210958,La3Sb4Au3_gen_output0_spg_220_220_struct_000000_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_La3In2_gen_output0_spg_220_220_struct_000079_spg220_relaxed.cif,-6.144866e-05,-1.1970644931539536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3In2_gen_output0_spg_220_220_struct_000079_spg220_relaxed.cif,-0.35424358,La3In2_gen_output0_spg_220_220_struct_000079_spg220,5.4,0.48989794855663565
CrystalFormer-alex20,formula_LaO_gen_output0_spg_220_220_struct_000099_spg220_relaxed.cif,-0.0009848848,-5.9918811286089495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaO_gen_output0_spg_220_220_struct_000099_spg220_relaxed.cif,-3.2490218,LaO_gen_output0_spg_220_220_struct_000099_spg220,2.0,0.0
CrystalFormer-alex20,formula_La3Pm3Si4_gen_output3_spg_38_38_struct_000028_spg38_relaxed.cif,0.00015455484,-1.4272593448089713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Pm3Si4_gen_output3_spg_38_38_struct_000028_spg38_relaxed.cif,-0.58281547,La3Pm3Si4_gen_output3_spg_38_38_struct_000028_spg38,3.6,2.244994432064365
CrystalFormer-alex20,formula_La3Ag3Bi4_gen_output0_spg_220_220_struct_000011_spg220_relaxed.cif,1.0027206,-1.442711493729093e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Ag3Bi4_gen_output0_spg_220_220_struct_000011_spg220_relaxed.cif,-0.66165483,La3Ag3Bi4_gen_output0_spg_220_220_struct_000011_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_LaMo2WN4_gen_output1_spg_31_31_struct_000049_spg31_relaxed.cif,-0.0003886521,-4.777727230283066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaMo2WN4_gen_output1_spg_31_31_struct_000049_spg31_relaxed.cif,-0.969442,LaMo2WN4_gen_output1_spg_31_31_struct_000049_spg31,3.75,1.0897247358851685
CrystalFormer-alex20,formula_La2YTe4_gen_output4_spg_63_63_struct_000009_spg63_relaxed.cif,0.0017520636,-0.982139200705689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La2YTe4_gen_output4_spg_63_63_struct_000009_spg63_relaxed.cif,-1.7971903,La2YTe4_gen_output4_spg_63_63_struct_000009_spg63,5.142857142857143,0.8329931278350428
CrystalFormer-alex20,formula_Li2Bi2Pb_gen_output1_spg_127_127_struct_000068_spg127_relaxed.cif,-0.0003015101,-0.5704870283498953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2Bi2Pb_gen_output1_spg_127_127_struct_000068_spg127_relaxed.cif,-0.2779597,Li2Bi2Pb_gen_output1_spg_127_127_struct_000068_spg127,8.0,1.0954451150103321
CrystalFormer-alex20,formula_LaTaCo_gen_output3_spg_129_129_struct_000048_spg129_relaxed.cif,-0.00020366907,-8.216744953586123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTaCo_gen_output3_spg_129_129_struct_000048_spg129_relaxed.cif,-0.16548821,LaTaCo_gen_output3_spg_129_129_struct_000048_spg129,3.0,1.4142135623730951
CrystalFormer-alex20,formula_LaDyScHg_gen_output0_spg_46_46_struct_000062_spg46_relaxed.cif,-0.0018205494,-1.710860551520271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaDyScHg_gen_output0_spg_46_46_struct_000062_spg46_relaxed.cif,-0.04307662,LaDyScHg_gen_output0_spg_46_46_struct_000062_spg46,4.75,1.7853571071357126
CrystalFormer-alex20,formula_LaTb2Sc_gen_output7_spg_62_62_struct_000062_spg62_relaxed.cif,-0.00054085255,-0.5728243711887544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb2Sc_gen_output7_spg_62_62_struct_000062_spg62_relaxed.cif,0.008781448,LaTb2Sc_gen_output7_spg_62_62_struct_000062_spg62,12.0,0.0
CrystalFormer-alex20,formula_La3Ho12Th_gen_output3_spg_123_123_struct_000014_spg123_relaxed.cif,-0.0010919571,-0.4974443741521177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Ho12Th_gen_output3_spg_123_123_struct_000014_spg123_relaxed.cif,0.015021056,La3Ho12Th_gen_output3_spg_123_123_struct_000014_spg123,12.0,0.0
CrystalFormer-alex20,formula_La8Pt3Au2_gen_output3_spg_65_65_struct_000033_spg65_relaxed.cif,-0.00024093688,-0.7837286766778374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La8Pt3Au2_gen_output3_spg_65_65_struct_000033_spg65_relaxed.cif,-0.8755312,La8Pt3Au2_gen_output3_spg_65_65_struct_000033_spg65,4.3076923076923075,1.4349813927828945
CrystalFormer-alex20,formula_La3GaN_gen_output5_spg_221_221_struct_000012_spg221_relaxed.cif,-0.00025320426,-0.214389304982295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3GaN_gen_output5_spg_221_221_struct_000012_spg221_relaxed.cif,-0.9024267,La3GaN_gen_output5_spg_221_221_struct_000012_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_LaScZn_gen_output2_spg_107_107_struct_000024_spg107_relaxed.cif,-0.0020059906,-7.631344832456987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaScZn_gen_output2_spg_107_107_struct_000024_spg107_relaxed.cif,-0.20055708,LaScZn_gen_output2_spg_107_107_struct_000024_spg107,7.0,4.242640687119285
CrystalFormer-alex20,formula_LaGa4(CuO4)3_gen_output1_spg_204_204_struct_000041_spg204_relaxed.cif,0.9981142,-2.997782346740029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGa4(CuO4)3_gen_output1_spg_204_204_struct_000041_spg204_relaxed.cif,-1.9647864,LaGa4(CuO4)3_gen_output1_spg_204_204_struct_000041_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_LaScHg_gen_output3_spg_129_129_struct_000024_spg129_relaxed.cif,-0.0020115972,-1.1695889476626953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaScHg_gen_output3_spg_129_129_struct_000024_spg129_relaxed.cif,-0.3404588,LaScHg_gen_output3_spg_129_129_struct_000024_spg129,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_Li(NiO)2_gen_output0_spg_180_180_struct_000025_spg180_relaxed.cif,0.0035742633,-6.885602174835678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(NiO)2_gen_output0_spg_180_180_struct_000025_spg180_relaxed.cif,-0.5775408,Li(NiO)2_gen_output0_spg_180_180_struct_000025_spg180,2.4,0.8
CrystalFormer-alex20,formula_La5PrDy3_gen_output3_spg_15_15_struct_000029_spg15_relaxed.cif,-0.00055579096,-0.3477317115442807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5PrDy3_gen_output3_spg_15_15_struct_000029_spg15_relaxed.cif,0.110382855,La5PrDy3_gen_output3_spg_15_15_struct_000029_spg15,6.666666666666667,2.211083193570267
CrystalFormer-alex20,formula_LaEuCdGa_gen_output6_spg_216_216_struct_000059_spg216_relaxed.cif,-0.0001591891,4.8159585179325166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaEuCdGa_gen_output6_spg_216_216_struct_000059_spg216_relaxed.cif,-0.44831157,LaEuCdGa_gen_output6_spg_216_216_struct_000059_spg216,8.0,0.0
CrystalFormer-alex20,formula_LaGa2(SnSe)2_gen_output0_spg_66_66_struct_000012_spg66_relaxed.cif,-0.0011066943,9.743382337107284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGa2(SnSe)2_gen_output0_spg_66_66_struct_000012_spg66_relaxed.cif,-0.87046397,LaGa2(SnSe)2_gen_output0_spg_66_66_struct_000012_spg66,3.4285714285714284,2.0603150145508513
CrystalFormer-alex20,formula_La2Th_gen_output1_spg_187_187_struct_000013_spg187_relaxed.cif,5.4392964e-05,-1.3214791797327183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La2Th_gen_output1_spg_187_187_struct_000013_spg187_relaxed.cif,0.027055115,La2Th_gen_output1_spg_187_187_struct_000013_spg187,11.333333333333334,1.247219128924647
CrystalFormer-alex20,formula_LaSi2Ru_gen_output0_spg_62_62_struct_000019_spg62_relaxed.cif,2.56598e-05,-1.6311040776732149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSi2Ru_gen_output0_spg_62_62_struct_000019_spg62_relaxed.cif,-0.86272883,LaSi2Ru_gen_output0_spg_62_62_struct_000019_spg62,5.5,2.692582403567252
CrystalFormer-alex20,formula_LaGePd_gen_output1_spg_186_186_struct_000069_spg186_relaxed.cif,-0.00014878064,-5.875839502744954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGePd_gen_output1_spg_186_186_struct_000069_spg186_relaxed.cif,-0.9650519,LaGePd_gen_output1_spg_186_186_struct_000069_spg186,6.0,4.242640687119285
CrystalFormer-alex20,formula_LaCeTlZn_gen_output0_spg_99_99_struct_000052_spg99_relaxed.cif,-0.00070375204,-0.3816815337876257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaCeTlZn_gen_output0_spg_99_99_struct_000052_spg99_relaxed.cif,-0.30260217,LaCeTlZn_gen_output0_spg_99_99_struct_000052_spg99,9.0,1.7320508075688772
CrystalFormer-alex20,formula_LaTbDyCu_gen_output0_spg_99_99_struct_000050_spg99_relaxed.cif,-0.00082187355,-6.217462841364769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbDyCu_gen_output0_spg_99_99_struct_000050_spg99_relaxed.cif,-0.101433314,LaTbDyCu_gen_output0_spg_99_99_struct_000050_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_La3(TbDy2)2_gen_output0_spg_66_66_struct_000000_spg66_relaxed.cif,-0.0011176392,8.401690573647146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3(TbDy2)2_gen_output0_spg_66_66_struct_000000_spg66_relaxed.cif,0.026462331,La3(TbDy2)2_gen_output0_spg_66_66_struct_000000_spg66,8.0,4.242640687119285
CrystalFormer-alex20,formula_LaTbZn2_gen_output24_spg_225_225_struct_000069_spg225_relaxed.cif,-0.0016019829,9.762855613386078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbZn2_gen_output24_spg_225_225_struct_000069_spg225_relaxed.cif,-0.31919193,LaTbZn2_gen_output24_spg_225_225_struct_000069_spg225,8.0,0.0
CrystalFormer-alex20,formula_LaSmAs2_gen_output1_spg_141_141_struct_000010_spg141_relaxed.cif,-0.00087242946,-8.903311834794732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSmAs2_gen_output1_spg_141_141_struct_000010_spg141_relaxed.cif,-1.5239487,LaSmAs2_gen_output1_spg_141_141_struct_000010_spg141,6.0,0.0
CrystalFormer-alex20,formula_La4Si_gen_output0_spg_114_114_struct_000029_spg114_relaxed.cif,-0.00012854114,-0.4851311915102688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Si_gen_output0_spg_114_114_struct_000029_spg114_relaxed.cif,-0.31896436,La4Si_gen_output0_spg_114_114_struct_000029_spg114,3.2,2.4
CrystalFormer-alex20,formula_Li(NiO2)2_gen_output0_spg_43_43_struct_000035_spg43_relaxed.cif,1.0020666,-1.2723439143129975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(NiO2)2_gen_output0_spg_43_43_struct_000035_spg43_relaxed.cif,-0.8558533,Li(NiO2)2_gen_output0_spg_43_43_struct_000035_spg43,3.7142857142857144,0.4517539514526256
CrystalFormer-alex20,formula_LaFeH3_gen_output5_spg_221_221_struct_000048_spg221_relaxed.cif,-0.0016015396,1.2827521998569105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaFeH3_gen_output5_spg_221_221_struct_000048_spg221_relaxed.cif,-0.468568,LaFeH3_gen_output5_spg_221_221_struct_000048_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_La3In_gen_output0_spg_194_194_struct_000121_spg194_relaxed.cif,-0.00083455443,3.3155462410420547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3In_gen_output0_spg_194_194_struct_000121_spg194_relaxed.cif,-0.2563614,La3In_gen_output0_spg_194_194_struct_000121_spg194,12.0,0.0
CrystalFormer-alex20,formula_LaTl(H4Pt)2_gen_output0_spg_44_44_struct_000097_spg44_relaxed.cif,0.0012693517,-11.27789127241503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTl(H4Pt)2_gen_output0_spg_44_44_struct_000097_spg44_relaxed.cif,-0.3698898,LaTl(H4Pt)2_gen_output0_spg_44_44_struct_000097_spg44,3.5,2.362907813126304
CrystalFormer-alex20,formula_LaInSn_gen_output1_spg_156_156_struct_000068_spg156_relaxed.cif,0.0012124255,-0.0461147035351291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaInSn_gen_output1_spg_156_156_struct_000068_spg156_relaxed.cif,-0.5676385,LaInSn_gen_output1_spg_156_156_struct_000068_spg156,5.0,1.4142135623730951
CrystalFormer-alex20,formula_La4PrDy_gen_output1_spg_65_65_struct_000027_spg65_relaxed.cif,-0.00077827275,-0.3552410605959003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4PrDy_gen_output1_spg_65_65_struct_000027_spg65_relaxed.cif,0.019042969,La4PrDy_gen_output1_spg_65_65_struct_000027_spg65,12.0,0.0
CrystalFormer-alex20,formula_La5(GaAu)2_gen_output0_spg_64_64_struct_000050_spg64_relaxed.cif,0.0005686842,-1.3878576439781225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5(GaAu)2_gen_output0_spg_64_64_struct_000050_spg64_relaxed.cif,-0.6487639,La5(GaAu)2_gen_output0_spg_64_64_struct_000050_spg64,4.888888888888889,2.0786985482077447
CrystalFormer-alex20,formula_La3(SiGe)2_gen_output0_spg_43_43_struct_000038_spg43_relaxed.cif,-0.00025279075,-0.0885388619962553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3(SiGe)2_gen_output0_spg_43_43_struct_000038_spg43_relaxed.cif,-0.8619511,La3(SiGe)2_gen_output0_spg_43_43_struct_000038_spg43,4.285714285714286,3.282607226593159
CrystalFormer-alex20,formula_Li(NiI2)2_gen_output0_spg_111_111_struct_000082_spg111_relaxed.cif,0.043840107,4.71917837440848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(NiI2)2_gen_output0_spg_111_111_struct_000082_spg111_relaxed.cif,-0.5086529,Li(NiI2)2_gen_output0_spg_111_111_struct_000082_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Li(PaSi)2_gen_output0_spg_128_128_struct_000022_spg128_relaxed.cif,0.0012368336,-9.901111260209517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(PaSi)2_gen_output0_spg_128_128_struct_000022_spg128_relaxed.cif,-0.38736653,Li(PaSi)2_gen_output0_spg_128_128_struct_000022_spg128,3.6,2.244994432064365
CrystalFormer-alex20,formula_Li10In6Ga_gen_output0_spg_162_162_struct_000020_spg162_relaxed.cif,-0.0019612573,-1.133320795490523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li10In6Ga_gen_output0_spg_162_162_struct_000020_spg162_relaxed.cif,-0.2554597,Li10In6Ga_gen_output0_spg_162_162_struct_000020_spg162,7.882352941176471,1.1314931800983143
CrystalFormer-alex20,formula_Li2AlCuF6_gen_output2_spg_1_1_struct_000010_spg1_relaxed.cif,1.0009618,-0.7171967296465852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2AlCuF6_gen_output2_spg_1_1_struct_000010_spg1_relaxed.cif,-3.009908,Li2AlCuF6_gen_output2_spg_1_1_struct_000010_spg1,2.1,1.044030650891055
CrystalFormer-alex20,formula_LaCu2Si_gen_output3_spg_11_11_struct_000041_spg11_relaxed.cif,0.00027505308,-1.4352668389852842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaCu2Si_gen_output3_spg_11_11_struct_000041_spg11_relaxed.cif,-0.48569077,LaCu2Si_gen_output3_spg_11_11_struct_000041_spg11,5.75,2.0463381929681126
CrystalFormer-alex20,formula_La3SmCu2_gen_output1_spg_26_26_struct_000010_spg26_relaxed.cif,-0.0007000752,-0.0085483953984881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3SmCu2_gen_output1_spg_26_26_struct_000010_spg26_relaxed.cif,-0.08714473,La3SmCu2_gen_output1_spg_26_26_struct_000010_spg26,3.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_LaIn_gen_output6_spg_63_63_struct_000068_spg63_relaxed.cif,-0.0001103282,-9.222149699704137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaIn_gen_output6_spg_63_63_struct_000068_spg63_relaxed.cif,-0.5278283,LaIn_gen_output6_spg_63_63_struct_000068_spg63,8.5,1.118033988749895
CrystalFormer-alex20,formula_La6TaSb2_gen_output2_spg_189_189_struct_000049_spg189_relaxed.cif,0.00055471435,-0.7416585174077237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6TaSb2_gen_output2_spg_189_189_struct_000049_spg189_relaxed.cif,-0.54089165,La6TaSb2_gen_output2_spg_189_189_struct_000049_spg189,7.666666666666667,2.9814239699997196
CrystalFormer-alex20,formula_La4SiTe3_gen_output10_spg_221_221_struct_000077_spg221_relaxed.cif,0.00069534406,-5.4369583538170105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4SiTe3_gen_output10_spg_221_221_struct_000077_spg221_relaxed.cif,-1.5099232,La4SiTe3_gen_output10_spg_221_221_struct_000077_spg221,6.0,0.0
CrystalFormer-alex20,formula_Li2B_gen_output0_spg_181_181_struct_000008_spg181_relaxed.cif,-0.0012105517,-8.52938442645894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2B_gen_output0_spg_181_181_struct_000008_spg181_relaxed.cif,0.55701244,Li2B_gen_output0_spg_181_181_struct_000008_spg181,10.0,0.0
CrystalFormer-alex20,formula_Li(SiIr)2_gen_output0_spg_181_181_struct_000028_spg181_relaxed.cif,1.0016205,-3.270251206294496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(SiIr)2_gen_output0_spg_181_181_struct_000028_spg181_relaxed.cif,-0.15919308,Li(SiIr)2_gen_output0_spg_181_181_struct_000028_spg181,1.2,0.4
CrystalFormer-alex20,formula_La5(TlSn)2_gen_output0_spg_64_64_struct_000040_spg64_relaxed.cif,0.001222346,-0.4521883749829413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5(TlSn)2_gen_output0_spg_64_64_struct_000040_spg64_relaxed.cif,-0.60627496,La5(TlSn)2_gen_output0_spg_64_64_struct_000040_spg64,5.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Li(Tl3Cd)2_gen_output3_spg_187_187_struct_000023_spg187_relaxed.cif,-0.0024978444,-0.4245751911100932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(Tl3Cd)2_gen_output3_spg_187_187_struct_000023_spg187_relaxed.cif,-0.045729965,Li(Tl3Cd)2_gen_output3_spg_187_187_struct_000023_spg187,8.88888888888889,3.634539385288028
CrystalFormer-alex20,formula_La3ScAs4_gen_output0_spg_13_13_struct_000007_spg13_relaxed.cif,-0.001280874,-1.44138781880791e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3ScAs4_gen_output0_spg_13_13_struct_000007_spg13_relaxed.cif,-1.5241786,La3ScAs4_gen_output0_spg_13_13_struct_000007_spg13,6.0,0.0
CrystalFormer-alex20,formula_La3PrDy_gen_output0_spg_13_13_struct_000165_spg13_relaxed.cif,-0.00068676844,-0.4555421406951331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3PrDy_gen_output0_spg_13_13_struct_000165_spg13_relaxed.cif,0.12038788,La3PrDy_gen_output0_spg_13_13_struct_000165_spg13,5.2,2.3151673805580453
CrystalFormer-alex20,formula_LaTbZnPb_gen_output4_spg_216_216_struct_000087_spg216_relaxed.cif,-0.0015820451,-0.1287568588377741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbZnPb_gen_output4_spg_216_216_struct_000087_spg216_relaxed.cif,-0.50707746,LaTbZnPb_gen_output4_spg_216_216_struct_000087_spg216,8.0,0.0
CrystalFormer-alex20,formula_LaAsHRu_gen_output2_spg_129_129_struct_000056_spg129_relaxed.cif,-0.0009940565,-1.25966397777915e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAsHRu_gen_output2_spg_129_129_struct_000056_spg129_relaxed.cif,-0.8639606,LaAsHRu_gen_output2_spg_129_129_struct_000056_spg129,4.0,0.0
CrystalFormer-alex20,formula_LaAlZnIn_gen_output0_spg_47_47_struct_000081_spg47_relaxed.cif,-0.00094892085,-1.4226332657226073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaAlZnIn_gen_output0_spg_47_47_struct_000081_spg47_relaxed.cif,-0.3815,LaAlZnIn_gen_output0_spg_47_47_struct_000081_spg47,12.0,0.0
CrystalFormer-alex20,formula_LaHfPd6_gen_output8_spg_123_123_struct_000051_spg123_relaxed.cif,-0.00040630996,-1.0070084651379804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHfPd6_gen_output8_spg_123_123_struct_000051_spg123_relaxed.cif,-0.8511207,LaHfPd6_gen_output8_spg_123_123_struct_000051_spg123,12.0,0.0
CrystalFormer-alex20,formula_LaPmMgAg_gen_output0_spg_99_99_struct_000027_spg99_relaxed.cif,-0.0003849417,-0.1857655815515912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPmMgAg_gen_output0_spg_99_99_struct_000027_spg99_relaxed.cif,-0.19777004,LaPmMgAg_gen_output0_spg_99_99_struct_000027_spg99,8.25,0.4330127018922193
CrystalFormer-alex20,formula_La7SiI12_gen_output2_spg_148_148_struct_000003_spg148_relaxed.cif,0.00022555143,-1.901073967562536e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La7SiI12_gen_output2_spg_148_148_struct_000003_spg148_relaxed.cif,-1.6364352,La7SiI12_gen_output2_spg_148_148_struct_000003_spg148,2.7,1.4177446878757827
CrystalFormer-alex20,formula_Li2B(Te2I)4_gen_output0_spg_132_132_struct_000015_spg132_relaxed.cif,0.9986547,-9.543440046520857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2B(Te2I)4_gen_output0_spg_132_132_struct_000015_spg132_relaxed.cif,-0.685907,Li2B(Te2I)4_gen_output0_spg_132_132_struct_000015_spg132,2.8,1.5577761927397231
CrystalFormer-alex20,formula_La5(RuAu)2_gen_output0_spg_64_64_struct_000051_spg64_relaxed.cif,-0.0001205802,-0.4819019865102573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5(RuAu)2_gen_output0_spg_64_64_struct_000051_spg64_relaxed.cif,-0.5180748,La5(RuAu)2_gen_output0_spg_64_64_struct_000051_spg64,4.222222222222222,1.7497795275581802
CrystalFormer-alex20,formula_LaPtAu_gen_output4_spg_187_187_struct_000047_spg187_relaxed.cif,-0.00011892244,-1.1952352786350977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPtAu_gen_output4_spg_187_187_struct_000047_spg187_relaxed.cif,-0.9569826,LaPtAu_gen_output4_spg_187_187_struct_000047_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_LaTb3Sc4_gen_output0_spg_31_31_struct_000064_spg31_relaxed.cif,-0.0013726279,-0.9471842671953562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb3Sc4_gen_output0_spg_31_31_struct_000064_spg31_relaxed.cif,0.036895618,LaTb3Sc4_gen_output0_spg_31_31_struct_000064_spg31,4.5,1.6583123951777
CrystalFormer-alex20,formula_LaH12Rh_gen_output9_spg_2_2_struct_000050_spg2_relaxed.cif,1.0007473,-2.4968971253278087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaH12Rh_gen_output9_spg_2_2_struct_000050_spg2_relaxed.cif,-0.35618854,LaH12Rh_gen_output9_spg_2_2_struct_000050_spg2,1.8571428571428572,1.7261494247992242
CrystalFormer-alex20,formula_La6PtAu2_gen_output5_spg_14_14_struct_000034_spg14_relaxed.cif,0.00020117313,-0.2632714785640149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6PtAu2_gen_output5_spg_14_14_struct_000034_spg14_relaxed.cif,-0.6379524,La6PtAu2_gen_output5_spg_14_14_struct_000034_spg14,3.7777777777777777,1.617802197617893
CrystalFormer-alex20,formula_LaHfO2_gen_output4_spg_166_166_struct_000092_spg166_relaxed.cif,-0.001720868,-1.995790382255937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHfO2_gen_output4_spg_166_166_struct_000092_spg166_relaxed.cif,-2.9891188,LaHfO2_gen_output4_spg_166_166_struct_000092_spg166,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LaSiPt_gen_output0_spg_198_198_struct_000096_spg198_relaxed.cif,-0.0003460124,-0.0162358041435781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSiPt_gen_output0_spg_198_198_struct_000096_spg198_relaxed.cif,-1.1215334,LaSiPt_gen_output0_spg_198_198_struct_000096_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_La4IrPt_gen_output0_spg_124_124_struct_000022_spg124_relaxed.cif,-0.00071683526,-0.2057383288520148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4IrPt_gen_output0_spg_124_124_struct_000022_spg124_relaxed.cif,-0.68919885,La4IrPt_gen_output0_spg_124_124_struct_000022_spg124,6.0,2.8284271247461903
CrystalFormer-alex20,formula_La5TbTl3_gen_output2_spg_193_193_struct_000029_spg193_relaxed.cif,-0.0005126558,-8.200058310225857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5TbTl3_gen_output2_spg_193_193_struct_000029_spg193_relaxed.cif,-0.3100011,La5TbTl3_gen_output2_spg_193_193_struct_000029_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_La4Pr2Sc_gen_output0_spg_37_37_struct_000001_spg37_relaxed.cif,-0.0007526353,-0.1395679456034639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Pr2Sc_gen_output0_spg_37_37_struct_000001_spg37_relaxed.cif,0.1076816,La4Pr2Sc_gen_output0_spg_37_37_struct_000001_spg37,6.0,3.4641016151377544
CrystalFormer-alex20,formula_La3PrTm3_gen_output0_spg_176_176_struct_000134_spg176_relaxed.cif,-0.0006797761,-0.2841788286482921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3PrTm3_gen_output0_spg_176_176_struct_000134_spg176_relaxed.cif,0.022346213,La3PrTm3_gen_output0_spg_176_176_struct_000134_spg176,12.0,0.0
CrystalFormer-alex20,formula_LaGe2Ru_gen_output17_spg_62_62_struct_000022_spg62_relaxed.cif,-0.00059150904,-8.13137531321081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGe2Ru_gen_output17_spg_62_62_struct_000022_spg62_relaxed.cif,-0.7285547,LaGe2Ru_gen_output17_spg_62_62_struct_000022_spg62,5.25,3.491060010942235
CrystalFormer-alex20,formula_La3ScTe4_gen_output3_spg_65_65_struct_000035_spg65_relaxed.cif,0.0005948581,-7.778069898372694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3ScTe4_gen_output3_spg_65_65_struct_000035_spg65_relaxed.cif,-1.6751366,La3ScTe4_gen_output3_spg_65_65_struct_000035_spg65,6.0,0.0
CrystalFormer-alex20,formula_La5As3_gen_output1_spg_193_193_struct_000060_spg193_relaxed.cif,-0.00024340302,3.01284296760199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5As3_gen_output1_spg_193_193_struct_000060_spg193_relaxed.cif,-1.1703833,La5As3_gen_output1_spg_193_193_struct_000060_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_LaHfTlSnO6_gen_output0_spg_146_146_struct_000195_spg146_relaxed.cif,0.9999263,-0.0297583143139575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHfTlSnO6_gen_output0_spg_146_146_struct_000195_spg146_relaxed.cif,-2.869942,LaHfTlSnO6_gen_output0_spg_146_146_struct_000195_spg146,3.3,1.4177446878757827
CrystalFormer-alex20,formula_La6RuPt2_gen_output7_spg_14_14_struct_000030_spg14_relaxed.cif,-0.00065101683,-5.7818385863275183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6RuPt2_gen_output7_spg_14_14_struct_000030_spg14_relaxed.cif,-0.661337,La6RuPt2_gen_output7_spg_14_14_struct_000030_spg14,3.7777777777777777,1.617802197617893
CrystalFormer-alex20,formula_LaHf2_gen_output0_spg_227_227_struct_000077_spg227_relaxed.cif,-0.0008392632,-2.126422601070488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHf2_gen_output0_spg_227_227_struct_000077_spg227_relaxed.cif,0.12799573,LaHf2_gen_output0_spg_227_227_struct_000077_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Li(ErI3)2_gen_output2_spg_136_136_struct_000006_spg136_relaxed.cif,0.9960215,-1.5164178700371151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(ErI3)2_gen_output2_spg_136_136_struct_000006_spg136_relaxed.cif,-1.3479406,Li(ErI3)2_gen_output2_spg_136_136_struct_000006_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LaSc(GaSn)2_gen_output2_spg_44_44_struct_000076_spg44_relaxed.cif,0.0004686527,-1.3265888515001094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSc(GaSn)2_gen_output2_spg_44_44_struct_000076_spg44_relaxed.cif,-0.6358294,LaSc(GaSn)2_gen_output2_spg_44_44_struct_000076_spg44,5.333333333333333,3.0912061651652345
CrystalFormer-alex20,formula_La3HfO3_gen_output6_spg_63_63_struct_000065_spg63_relaxed.cif,0.0014665276,-3.9151074601498888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3HfO3_gen_output6_spg_63_63_struct_000065_spg63_relaxed.cif,-2.735216,La3HfO3_gen_output6_spg_63_63_struct_000065_spg63,1.8571428571428572,0.63887656499994
CrystalFormer-alex20,formula_LaThBi3_gen_output0_spg_57_57_struct_000018_spg57_relaxed.cif,-0.0013469644,-3.0378058998287145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaThBi3_gen_output0_spg_57_57_struct_000018_spg57_relaxed.cif,-0.6757237,LaThBi3_gen_output0_spg_57_57_struct_000018_spg57,7.2,0.7483314773547883
CrystalFormer-alex20,formula_LaTbTmSc_gen_output1_spg_44_44_struct_000091_spg44_relaxed.cif,-0.0010939017,-2.7928860544001943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbTmSc_gen_output1_spg_44_44_struct_000091_spg44_relaxed.cif,0.06564115,LaTbTmSc_gen_output1_spg_44_44_struct_000091_spg44,7.0,3.6742346141747673
CrystalFormer-alex20,formula_La2ZnCu2Pt5_gen_output2_spg_127_127_struct_000006_spg127_relaxed.cif,-0.0009663403,-6.273320947241709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La2ZnCu2Pt5_gen_output2_spg_127_127_struct_000006_spg127_relaxed.cif,-0.8034347,La2ZnCu2Pt5_gen_output2_spg_127_127_struct_000006_spg127,5.6,1.6248076809271923
CrystalFormer-alex20,formula_LaScCd2_gen_output34_spg_225_225_struct_000030_spg225_relaxed.cif,-0.0012771413,-5.894718584048477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaScCd2_gen_output34_spg_225_225_struct_000030_spg225_relaxed.cif,-0.32387656,LaScCd2_gen_output34_spg_225_225_struct_000030_spg225,8.0,0.0
CrystalFormer-alex20,formula_Li(SiO3)2_gen_output0_spg_182_182_struct_000025_spg182_relaxed.cif,0.99959207,-0.0992971204570016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(SiO3)2_gen_output0_spg_182_182_struct_000025_spg182_relaxed.cif,-1.8882667,Li(SiO3)2_gen_output0_spg_182_182_struct_000025_spg182,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_La4Ge6Rh7_gen_output1_spg_229_229_struct_000015_spg229_relaxed.cif,-0.00030238926,-5.7950155349343723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Ge6Rh7_gen_output1_spg_229_229_struct_000015_spg229_relaxed.cif,-0.84560454,La4Ge6Rh7_gen_output1_spg_229_229_struct_000015_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_LaTb3O6_gen_output0_spg_146_146_struct_000186_spg146_relaxed.cif,0.9994576,-0.0449850075939869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb3O6_gen_output0_spg_146_146_struct_000186_spg146_relaxed.cif,-3.9620452,LaTb3O6_gen_output0_spg_146_146_struct_000186_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_LaGd2Th_gen_output10_spg_166_166_struct_000081_spg166_relaxed.cif,-0.00059432164,4.070784338463788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGd2Th_gen_output10_spg_166_166_struct_000081_spg166_relaxed.cif,0.13528499,LaGd2Th_gen_output10_spg_166_166_struct_000081_spg166,12.0,0.0
CrystalFormer-alex20,formula_La4ErTl_gen_output0_spg_26_26_struct_000077_spg26_relaxed.cif,-0.00010033324,-0.331111855391768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4ErTl_gen_output0_spg_26_26_struct_000077_spg26_relaxed.cif,-0.10067823,La4ErTl_gen_output0_spg_26_26_struct_000077_spg26,10.5,1.5
CrystalFormer-alex20,formula_LaTbTl2_gen_output2_spg_123_123_struct_000056_spg123_relaxed.cif,-0.00036155432,-7.626221310415305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbTl2_gen_output2_spg_123_123_struct_000056_spg123_relaxed.cif,-0.3825059,LaTbTl2_gen_output2_spg_123_123_struct_000056_spg123,8.0,0.0
CrystalFormer-alex20,formula_LaSiRh_gen_output0_spg_198_198_struct_000092_spg198_relaxed.cif,0.0006273836,4.437530468644159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSiRh_gen_output0_spg_198_198_struct_000092_spg198_relaxed.cif,-0.9662478,LaSiRh_gen_output0_spg_198_198_struct_000092_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_LaZn16CdGa_gen_output0_spg_160_160_struct_000035_spg160_relaxed.cif,-0.001176022,-2.264999919106929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaZn16CdGa_gen_output0_spg_160_160_struct_000035_spg160_relaxed.cif,-0.1638521,LaZn16CdGa_gen_output0_spg_160_160_struct_000035_spg160,8.736842105263158,2.9351249460207764
CrystalFormer-alex20,formula_La6TcSn2_gen_output4_spg_38_38_struct_000058_spg38_relaxed.cif,0.000260327,-1.253634986148035e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6TcSn2_gen_output4_spg_38_38_struct_000058_spg38_relaxed.cif,-0.42153665,La6TcSn2_gen_output4_spg_38_38_struct_000058_spg38,6.333333333333333,3.197221015541813
CrystalFormer-alex20,formula_La4Pr2Dy_gen_output0_spg_66_66_struct_000015_spg66_relaxed.cif,-0.00074402615,-1.220707696634385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Pr2Dy_gen_output0_spg_66_66_struct_000015_spg66_relaxed.cif,0.13201842,La4Pr2Dy_gen_output0_spg_66_66_struct_000015_spg66,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Li2AcTbGe2_gen_output5_spg_164_164_struct_000048_spg164_relaxed.cif,-0.0006023273,-1.396140704827137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2AcTbGe2_gen_output5_spg_164_164_struct_000048_spg164_relaxed.cif,-0.6372663,Li2AcTbGe2_gen_output5_spg_164_164_struct_000048_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_La3CdH_gen_output6_spg_221_221_struct_000015_spg221_relaxed.cif,-0.0015439056,5.8411686066665655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3CdH_gen_output6_spg_221_221_struct_000015_spg221_relaxed.cif,-0.36489853,La3CdH_gen_output6_spg_221_221_struct_000015_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_LaSnSb3_gen_output0_spg_57_57_struct_000020_spg57_relaxed.cif,-0.00022422522,-2.1327940889965533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSnSb3_gen_output0_spg_57_57_struct_000020_spg57_relaxed.cif,-0.6136893,LaSnSb3_gen_output0_spg_57_57_struct_000020_spg57,6.0,2.280350850198276
CrystalFormer-alex20,formula_Li(PdO2)2_gen_output2_spg_227_227_struct_000011_spg227_relaxed.cif,-0.00024144351,5.04604434532026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(PdO2)2_gen_output2_spg_227_227_struct_000011_spg227_relaxed.cif,-1.2486271,Li(PdO2)2_gen_output2_spg_227_227_struct_000011_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_LaH8Rh_gen_output6_spg_2_2_struct_000060_spg2_relaxed.cif,-0.0014037825,-1.8159730390352669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaH8Rh_gen_output6_spg_2_2_struct_000060_spg2_relaxed.cif,-0.42089042,LaH8Rh_gen_output6_spg_2_2_struct_000060_spg2,2.6,3.9038442591886273
CrystalFormer-alex20,formula_Li(ThPt)3_gen_output2_spg_44_44_struct_000026_spg44_relaxed.cif,-0.00026667118,-0.0433534799918146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(ThPt)3_gen_output2_spg_44_44_struct_000026_spg44_relaxed.cif,-1.0130851,Li(ThPt)3_gen_output2_spg_44_44_struct_000026_spg44,4.571428571428571,2.4989793835051284
CrystalFormer-alex20,formula_LaTb(DyTe3)2_gen_output0_spg_146_146_struct_000015_spg146_relaxed.cif,0.0023182146,-8.917897693778862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb(DyTe3)2_gen_output0_spg_146_146_struct_000015_spg146_relaxed.cif,-1.6527948,LaTb(DyTe3)2_gen_output0_spg_146_146_struct_000015_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Li(RhO2)2_gen_output2_spg_227_227_struct_000012_spg227_relaxed.cif,0.00043048337,-7.604241541681019e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(RhO2)2_gen_output2_spg_227_227_struct_000012_spg227_relaxed.cif,-1.4444276,Li(RhO2)2_gen_output2_spg_227_227_struct_000012_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_La3(GaCo)4_gen_output0_spg_217_217_struct_000008_spg217_relaxed.cif,-0.00045203045,-1.301352414465269e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3(GaCo)4_gen_output0_spg_217_217_struct_000008_spg217_relaxed.cif,-0.44389948,La3(GaCo)4_gen_output0_spg_217_217_struct_000008_spg217,6.181818181818182,1.695887100561603
CrystalFormer-alex20,formula_La5ZnSn_gen_output0_spg_9_9_struct_000053_spg9_relaxed.cif,-9.5032156e-05,-1.0329404260470942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5ZnSn_gen_output0_spg_9_9_struct_000053_spg9_relaxed.cif,-0.3337996,La5ZnSn_gen_output0_spg_9_9_struct_000053_spg9,5.714285714285714,2.4327694808466283
CrystalFormer-alex20,formula_La3TlH3_gen_output0_spg_223_223_struct_000020_spg223_relaxed.cif,-0.0004147701,-0.2036270925072132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3TlH3_gen_output0_spg_223_223_struct_000020_spg223_relaxed.cif,-0.6680229,La3TlH3_gen_output0_spg_223_223_struct_000020_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_La3Ag_gen_output0_spg_62_62_struct_000017_spg62_relaxed.cif,-0.00015763938,-9.897134566121701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3Ag_gen_output0_spg_62_62_struct_000017_spg62_relaxed.cif,-0.13820142,La3Ag_gen_output0_spg_62_62_struct_000017_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_LaSiO3_gen_output0_spg_161_161_struct_000031_spg161_relaxed.cif,0.9988096,-2.1233256990969536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSiO3_gen_output0_spg_161_161_struct_000031_spg161_relaxed.cif,-3.4855282,LaSiO3_gen_output0_spg_161_161_struct_000031_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_LaThSe2_gen_output4_spg_166_166_struct_000035_spg166_relaxed.cif,-0.00045490265,-1.5455992559229948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaThSe2_gen_output4_spg_166_166_struct_000035_spg166_relaxed.cif,-1.9678863,LaThSe2_gen_output4_spg_166_166_struct_000035_spg166,6.0,0.0
CrystalFormer-alex20,formula_La3In3Pd8_gen_output1_spg_71_71_struct_000027_spg71_relaxed.cif,-0.0005055666,-0.8734655591258783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3In3Pd8_gen_output1_spg_71_71_struct_000027_spg71_relaxed.cif,-0.7709954,La3In3Pd8_gen_output1_spg_71_71_struct_000027_spg71,5.428571428571429,0.7284313590846836
CrystalFormer-alex20,formula_LaRuI_gen_output7_spg_164_164_struct_000036_spg164_relaxed.cif,-0.0010052733,-2.2608504556440034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaRuI_gen_output7_spg_164_164_struct_000036_spg164_relaxed.cif,-0.98969436,LaRuI_gen_output7_spg_164_164_struct_000036_spg164,5.0,2.8284271247461903
CrystalFormer-alex20,formula_LaPm2Tm3_gen_output0_spg_58_58_struct_000005_spg58_relaxed.cif,-0.0009041615,-0.0857802330442668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPm2Tm3_gen_output0_spg_58_58_struct_000005_spg58_relaxed.cif,0.034043103,LaPm2Tm3_gen_output0_spg_58_58_struct_000005_spg58,8.0,2.7688746209726918
CrystalFormer-alex20,formula_La4PtAu_gen_output1_spg_74_74_struct_000087_spg74_relaxed.cif,-0.00051740184,-1.5574390085835177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4PtAu_gen_output1_spg_74_74_struct_000087_spg74_relaxed.cif,-0.5391119,La4PtAu_gen_output1_spg_74_74_struct_000087_spg74,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LaNd2InO_gen_output1_spg_123_123_struct_000059_spg123_relaxed.cif,0.00064695626,-1.268587813993532e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaNd2InO_gen_output1_spg_123_123_struct_000059_spg123_relaxed.cif,-1.5411786,LaNd2InO_gen_output1_spg_123_123_struct_000059_spg123,4.8,3.919183588453085
CrystalFormer-alex20,formula_La4NiIr_gen_output0_spg_124_124_struct_000006_spg124_relaxed.cif,-0.0012122244,-0.6141631233770464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4NiIr_gen_output0_spg_124_124_struct_000006_spg124_relaxed.cif,-0.38387167,La4NiIr_gen_output0_spg_124_124_struct_000006_spg124,6.0,2.8284271247461903
CrystalFormer-alex20,formula_Li(SmIn)2_gen_output12_spg_12_12_struct_000024_spg12_relaxed.cif,-0.0014154539,-1.291444188032141e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(SmIn)2_gen_output12_spg_12_12_struct_000024_spg12_relaxed.cif,-0.39751524,Li(SmIn)2_gen_output12_spg_12_12_struct_000024_spg12,5.4,3.49857113690718
CrystalFormer-alex20,formula_Li2CaSn_gen_output0_spg_59_59_struct_000068_spg59_relaxed.cif,0.0005388148,-8.485468047107256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2CaSn_gen_output0_spg_59_59_struct_000068_spg59_relaxed.cif,-0.47308823,Li2CaSn_gen_output0_spg_59_59_struct_000068_spg59,6.0,0.0
CrystalFormer-alex20,formula_LaHfGaIr2_gen_output0_spg_119_119_struct_000061_spg119_relaxed.cif,-0.0012183934,-0.2362428082340486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaHfGaIr2_gen_output0_spg_119_119_struct_000061_spg119_relaxed.cif,-0.8842933,LaHfGaIr2_gen_output0_spg_119_119_struct_000061_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_LaScBi3_gen_output0_spg_57_57_struct_000005_spg57_relaxed.cif,-0.0013372079,-0.3680899759598917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaScBi3_gen_output0_spg_57_57_struct_000005_spg57_relaxed.cif,-0.72416854,LaScBi3_gen_output0_spg_57_57_struct_000005_spg57,5.8,2.5612496949731396
CrystalFormer-alex20,formula_Li(Pd3Pb)2_gen_output3_spg_65_65_struct_000087_spg65_relaxed.cif,-0.00035139173,-1.986337627964461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(Pd3Pb)2_gen_output3_spg_65_65_struct_000087_spg65_relaxed.cif,-0.2548704,Li(Pd3Pb)2_gen_output3_spg_65_65_struct_000087_spg65,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Li13MnPd2_gen_output4_spg_38_38_struct_000083_spg38_relaxed.cif,0.9852662,-4.286761079771481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li13MnPd2_gen_output4_spg_38_38_struct_000083_spg38_relaxed.cif,-0.08737013,Li13MnPd2_gen_output4_spg_38_38_struct_000083_spg38,5.625,1.2183492931011204
CrystalFormer-alex20,formula_LaTb2Y3Tm_gen_output3_spg_12_12_struct_000097_spg12_relaxed.cif,-0.0018678494,-0.5003461558666312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb2Y3Tm_gen_output3_spg_12_12_struct_000097_spg12_relaxed.cif,0.16534212,LaTb2Y3Tm_gen_output3_spg_12_12_struct_000097_spg12,4.0,1.0690449676496976
CrystalFormer-alex20,formula_La4Y2Tm_gen_output0_spg_156_156_struct_000154_spg156_relaxed.cif,-0.0004242845,-0.2219262822340816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4Y2Tm_gen_output0_spg_156_156_struct_000154_spg156_relaxed.cif,0.022239864,La4Y2Tm_gen_output0_spg_156_156_struct_000154_spg156,12.0,0.0
CrystalFormer-alex20,formula_La8CuIr5_gen_output1_spg_82_82_struct_000005_spg82_relaxed.cif,-0.000497438,6.735354879844779e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La8CuIr5_gen_output1_spg_82_82_struct_000005_spg82_relaxed.cif,-0.660017,La8CuIr5_gen_output1_spg_82_82_struct_000005_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_LaIrRh_gen_output0_spg_29_29_struct_000004_spg29_relaxed.cif,-0.0015370473,-8.868777167138495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaIrRh_gen_output0_spg_29_29_struct_000004_spg29_relaxed.cif,-0.60662365,LaIrRh_gen_output0_spg_29_29_struct_000004_spg29,8.333333333333334,0.4714045207910317
CrystalFormer-alex20,formula_La6InSn2_gen_output0_spg_58_58_struct_000022_spg58_relaxed.cif,2.7537346e-05,-1.508795908412874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6InSn2_gen_output0_spg_58_58_struct_000022_spg58_relaxed.cif,-0.536374,La6InSn2_gen_output0_spg_58_58_struct_000022_spg58,5.777777777777778,1.617802197617893
CrystalFormer-alex20,formula_LaGaSn_gen_output15_spg_194_194_struct_000067_spg194_relaxed.cif,0.0014839172,5.2370050473399363e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGaSn_gen_output15_spg_194_194_struct_000067_spg194_relaxed.cif,-0.7339158,LaGaSn_gen_output15_spg_194_194_struct_000067_spg194,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LaScSe3_gen_output4_spg_148_148_struct_000072_spg148_relaxed.cif,0.9979727,-0.4991516357774098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaScSe3_gen_output4_spg_148_148_struct_000072_spg148_relaxed.cif,-2.171191,LaScSe3_gen_output4_spg_148_148_struct_000072_spg148,4.2,1.4696938456699067
CrystalFormer-alex20,formula_LaPtSe_gen_output0_spg_29_29_struct_000005_spg29_relaxed.cif,-0.00047602504,-0.5804427252891475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPtSe_gen_output0_spg_29_29_struct_000005_spg29_relaxed.cif,-1.7085778,LaPtSe_gen_output0_spg_29_29_struct_000005_spg29,3.6666666666666665,2.4944382578492945
CrystalFormer-alex20,formula_LaSm3ErTh_gen_output4_spg_11_11_struct_000002_spg11_relaxed.cif,-0.0005930066,-0.055736248854494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSm3ErTh_gen_output4_spg_11_11_struct_000002_spg11_relaxed.cif,0.016441762,LaSm3ErTh_gen_output4_spg_11_11_struct_000002_spg11,12.0,0.0
CrystalFormer-alex20,formula_LaCuSi_gen_output0_spg_154_154_struct_000011_spg154_relaxed.cif,-0.0011689812,-1.6755988132786517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaCuSi_gen_output0_spg_154_154_struct_000011_spg154_relaxed.cif,-0.52486295,LaCuSi_gen_output0_spg_154_154_struct_000011_spg154,4.0,1.632993161855452
CrystalFormer-alex20,formula_LaYMnO5_gen_output1_spg_7_7_struct_000010_spg7_relaxed.cif,1.0015025,-0.7064662155263132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaYMnO5_gen_output1_spg_7_7_struct_000010_spg7_relaxed.cif,-2.6959605,LaYMnO5_gen_output1_spg_7_7_struct_000010_spg7,2.625,1.2183492931011204
CrystalFormer-alex20,formula_LaDy2MgSc2_gen_output0_spg_8_8_struct_000015_spg8_relaxed.cif,-0.0010606684,-0.031931884566747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaDy2MgSc2_gen_output0_spg_8_8_struct_000015_spg8_relaxed.cif,0.016568884,LaDy2MgSc2_gen_output0_spg_8_8_struct_000015_spg8,9.5,2.0615528128088303
CrystalFormer-alex20,formula_La5(ScCd2)2_gen_output0_spg_21_21_struct_000014_spg21_relaxed.cif,-0.00061395764,-0.7418209396905605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5(ScCd2)2_gen_output0_spg_21_21_struct_000014_spg21_relaxed.cif,-0.1885531,La5(ScCd2)2_gen_output0_spg_21_21_struct_000014_spg21,5.454545454545454,1.9241827716833388
CrystalFormer-alex20,formula_La5(HgPt)2_gen_output0_spg_64_64_struct_000031_spg64_relaxed.cif,-0.00079284236,-0.4771684872784998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5(HgPt)2_gen_output0_spg_64_64_struct_000031_spg64_relaxed.cif,-0.78161216,La5(HgPt)2_gen_output0_spg_64_64_struct_000031_spg64,6.222222222222222,1.7497795275581802
CrystalFormer-alex20,formula_Li2CaMg2In_gen_output0_spg_58_58_struct_000054_spg58_relaxed.cif,-0.001962524,-1.1374897845516636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2CaMg2In_gen_output0_spg_58_58_struct_000054_spg58_relaxed.cif,-0.16341724,Li2CaMg2In_gen_output0_spg_58_58_struct_000054_spg58,8.0,2.7688746209726918
CrystalFormer-alex20,formula_LaDy2Er_gen_output2_spg_123_123_struct_000039_spg123_relaxed.cif,-0.0003797263,-0.7408819343096339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaDy2Er_gen_output2_spg_123_123_struct_000039_spg123_relaxed.cif,0.02433379,LaDy2Er_gen_output2_spg_123_123_struct_000039_spg123,12.0,0.0
CrystalFormer-alex20,formula_LaTbAsO_gen_output1_spg_186_186_struct_000043_spg186_relaxed.cif,0.0002130717,-0.2251424563995143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbAsO_gen_output1_spg_186_186_struct_000043_spg186_relaxed.cif,-2.4192626,LaTbAsO_gen_output1_spg_186_186_struct_000043_spg186,2.75,2.0463381929681126
CrystalFormer-alex20,formula_LaTbDySc_gen_output4_spg_160_160_struct_000072_spg160_relaxed.cif,-0.001106631,-0.376165509389922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbDySc_gen_output4_spg_160_160_struct_000072_spg160_relaxed.cif,0.02752015,LaTbDySc_gen_output4_spg_160_160_struct_000072_spg160,12.0,0.0
CrystalFormer-alex20,formula_La3SmPt4_gen_output0_spg_13_13_struct_000016_spg13_relaxed.cif,-0.0005085319,-9.95483605227963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3SmPt4_gen_output0_spg_13_13_struct_000016_spg13_relaxed.cif,-1.1480358,La3SmPt4_gen_output0_spg_13_13_struct_000016_spg13,6.0,0.0
CrystalFormer-alex20,formula_LaTb5Sm3_gen_output1_spg_193_193_struct_000032_spg193_relaxed.cif,-0.00042334944,-0.5710207874572418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTb5Sm3_gen_output1_spg_193_193_struct_000032_spg193_relaxed.cif,0.038982436,LaTb5Sm3_gen_output1_spg_193_193_struct_000032_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_La5Hg2Rh_gen_output0_spg_55_55_struct_000021_spg55_relaxed.cif,-0.00092516094,-0.4274855607282418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5Hg2Rh_gen_output0_spg_55_55_struct_000021_spg55_relaxed.cif,-0.4819543,La5Hg2Rh_gen_output0_spg_55_55_struct_000021_spg55,5.0,3.2015621187164243
CrystalFormer-alex20,formula_LaGdGaSn_gen_output4_spg_216_216_struct_000060_spg216_relaxed.cif,0.000120684505,-2.419795622230845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaGdGaSn_gen_output4_spg_216_216_struct_000060_spg216_relaxed.cif,-0.71201944,LaGdGaSn_gen_output4_spg_216_216_struct_000060_spg216,8.0,0.0
CrystalFormer-alex20,formula_La6H2Rh_gen_output3_spg_14_14_struct_000056_spg14_relaxed.cif,-0.00033340603,8.774272057463547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6H2Rh_gen_output3_spg_14_14_struct_000056_spg14_relaxed.cif,-0.4343085,La6H2Rh_gen_output3_spg_14_14_struct_000056_spg14,2.4444444444444446,1.1653431646335017
CrystalFormer-alex20,formula_Li(CuO2)2_gen_output0_spg_88_88_struct_000006_spg88_relaxed.cif,0.007406138,-4.632401105489112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(CuO2)2_gen_output0_spg_88_88_struct_000006_spg88_relaxed.cif,-1.132286,Li(CuO2)2_gen_output0_spg_88_88_struct_000006_spg88,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_La5In2Ag_gen_output3_spg_140_140_struct_000038_spg140_relaxed.cif,0.0008804649,-0.2722655371105646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5In2Ag_gen_output3_spg_140_140_struct_000038_spg140_relaxed.cif,-0.30979204,La5In2Ag_gen_output3_spg_140_140_struct_000038_spg140,4.75,2.384848003542364
CrystalFormer-alex20,formula_LaScCd_gen_output0_spg_107_107_struct_000263_spg107_relaxed.cif,-0.0012370609,-6.417803900467017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaScCd_gen_output0_spg_107_107_struct_000263_spg107_relaxed.cif,-0.2063892,LaScCd_gen_output0_spg_107_107_struct_000263_spg107,6.666666666666667,3.7712361663282534
CrystalFormer-alex20,formula_LaDyYCd_gen_output1_spg_99_99_struct_000007_spg99_relaxed.cif,-0.0010112375,-0.0218395241693371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaDyYCd_gen_output1_spg_99_99_struct_000007_spg99_relaxed.cif,-0.16567929,LaDyYCd_gen_output1_spg_99_99_struct_000007_spg99,8.0,2.8284271247461903
CrystalFormer-alex20,formula_Li(CdPd2)2_gen_output0_spg_47_47_struct_000097_spg47_relaxed.cif,6.264448e-05,-2.185236153895751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(CdPd2)2_gen_output0_spg_47_47_struct_000097_spg47_relaxed.cif,-0.20085885,Li(CdPd2)2_gen_output0_spg_47_47_struct_000097_spg47,5.142857142857143,0.9897433186107869
CrystalFormer-alex20,formula_La4PrSc3_gen_output0_spg_53_53_struct_000002_spg53_relaxed.cif,-0.0011440776,-0.1825349143421665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4PrSc3_gen_output0_spg_53_53_struct_000002_spg53_relaxed.cif,0.03235379,La4PrSc3_gen_output0_spg_53_53_struct_000002_spg53,12.0,0.0
CrystalFormer-alex20,formula_LaPmAlSi_gen_output0_spg_64_64_struct_000095_spg64_relaxed.cif,7.116422e-05,-2.4135949629354587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPmAlSi_gen_output0_spg_64_64_struct_000095_spg64_relaxed.cif,-0.520823,LaPmAlSi_gen_output0_spg_64_64_struct_000095_spg64,7.75,3.897114317029974
CrystalFormer-alex20,formula_LaPrHoErSc2_gen_output0_spg_9_9_struct_000059_spg9_relaxed.cif,-0.0015302263,-0.0614165790733241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPrHoErSc2_gen_output0_spg_9_9_struct_000059_spg9_relaxed.cif,0.03071633,LaPrHoErSc2_gen_output0_spg_9_9_struct_000059_spg9,4.833333333333333,1.5723301886761005
CrystalFormer-alex20,formula_Li2CaInS4_gen_output0_spg_121_121_struct_000234_spg121_relaxed.cif,0.99913764,-1.914986135547171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li2CaInS4_gen_output0_spg_121_121_struct_000234_spg121_relaxed.cif,-1.4621373,Li2CaInS4_gen_output0_spg_121_121_struct_000234_spg121,3.5,0.5
CrystalFormer-alex20,formula_La5ZnPt2_gen_output0_spg_46_46_struct_000045_spg46_relaxed.cif,-0.000521332,-1.0263378657963826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5ZnPt2_gen_output0_spg_46_46_struct_000045_spg46_relaxed.cif,-0.74965656,La5ZnPt2_gen_output0_spg_46_46_struct_000045_spg46,2.375,0.9921567416492215
CrystalFormer-alex20,formula_LaCeVGaO4_gen_output0_spg_7_7_struct_000018_spg7_relaxed.cif,0.007862113,-0.0672930132749531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaCeVGaO4_gen_output0_spg_7_7_struct_000018_spg7_relaxed.cif,-2.7801027,LaCeVGaO4_gen_output0_spg_7_7_struct_000018_spg7,2.25,1.0897247358851685
CrystalFormer-alex20,formula_Li(PaIn4)2_gen_output3_spg_123_123_struct_000024_spg123_relaxed.cif,-0.0014038123,-8.149755821428974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(PaIn4)2_gen_output3_spg_123_123_struct_000024_spg123_relaxed.cif,-0.19932377,Li(PaIn4)2_gen_output3_spg_123_123_struct_000024_spg123,8.0,4.670993664969138
CrystalFormer-alex20,formula_LaPr(NdTl)2_gen_output0_spg_26_26_struct_000037_spg26_relaxed.cif,-0.00055322424,-7.110208954505878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPr(NdTl)2_gen_output0_spg_26_26_struct_000037_spg26_relaxed.cif,-0.2955981,LaPr(NdTl)2_gen_output0_spg_26_26_struct_000037_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_LaPmBi_gen_output3_spg_129_129_struct_000026_spg129_relaxed.cif,-0.0019864812,-4.8289347974775896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaPmBi_gen_output3_spg_129_129_struct_000026_spg129_relaxed.cif,-0.70834017,LaPmBi_gen_output3_spg_129_129_struct_000026_spg129,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_LaTbPI_gen_output1_spg_160_160_struct_000066_spg160_relaxed.cif,-0.0010249019,-0.060047150516711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTbPI_gen_output1_spg_160_160_struct_000066_spg160_relaxed.cif,-1.5589981,LaTbPI_gen_output1_spg_160_160_struct_000066_spg160,4.5,1.5
CrystalFormer-alex20,formula_LaCoGe3_gen_output1_spg_31_31_struct_000034_spg31_relaxed.cif,-0.00031210482,-0.034854833094593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaCoGe3_gen_output1_spg_31_31_struct_000034_spg31_relaxed.cif,-0.5493726,LaCoGe3_gen_output1_spg_31_31_struct_000034_spg31,3.6,2.5768197453450252
CrystalFormer-alex20,formula_LaZnRh_gen_output0_spg_74_74_struct_000044_spg74_relaxed.cif,-0.00059968233,-7.178083834632831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaZnRh_gen_output0_spg_74_74_struct_000044_spg74_relaxed.cif,-0.6334741,LaZnRh_gen_output0_spg_74_74_struct_000044_spg74,5.333333333333333,2.494438257849294
CrystalFormer-alex20,formula_LaTm2O_gen_output0_spg_66_66_struct_000016_spg66_relaxed.cif,-0.0018786862,-57.9782224633647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTm2O_gen_output0_spg_66_66_struct_000016_spg66_relaxed.cif,-2.949548,LaTm2O_gen_output0_spg_66_66_struct_000016_spg66,2.0,0.0
CrystalFormer-alex20,formula_LaSmAu_gen_output1_spg_107_107_struct_000034_spg107_relaxed.cif,-0.00048084185,-0.0613909712480205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSmAu_gen_output1_spg_107_107_struct_000034_spg107_relaxed.cif,-0.5359727,LaSmAu_gen_output1_spg_107_107_struct_000034_spg107,5.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_La4ThCo2_gen_output0_spg_58_58_struct_000073_spg58_relaxed.cif,-0.00064083934,-6.764598346499254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La4ThCo2_gen_output0_spg_58_58_struct_000073_spg58_relaxed.cif,-0.075379185,La4ThCo2_gen_output0_spg_58_58_struct_000073_spg58,1.7142857142857142,0.45175395145262565
CrystalFormer-alex20,formula_La6Te2Ru_gen_output0_spg_189_189_struct_000145_spg189_relaxed.cif,-0.00010186806,-0.26535871569681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La6Te2Ru_gen_output0_spg_189_189_struct_000145_spg189_relaxed.cif,-0.9065455,La6Te2Ru_gen_output0_spg_189_189_struct_000145_spg189,4.666666666666667,2.6246692913372702
CrystalFormer-alex20,formula_La5Pt3_gen_output2_spg_193_193_struct_000038_spg193_relaxed.cif,-0.0010167435,-0.8631555186676088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5Pt3_gen_output2_spg_193_193_struct_000038_spg193_relaxed.cif,-0.9405868,La5Pt3_gen_output2_spg_193_193_struct_000038_spg193,5.25,1.7853571071357126
CrystalFormer-alex20,formula_La5TlPt2_gen_output0_spg_140_140_struct_000126_spg140_relaxed.cif,-0.0007577799,-9.511203617535257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5TlPt2_gen_output0_spg_140_140_struct_000126_spg140_relaxed.cif,-0.76461315,La5TlPt2_gen_output0_spg_140_140_struct_000126_spg140,5.5,3.0
CrystalFormer-alex20,formula_LaTeNO2_gen_output0_spg_40_40_struct_000041_spg40_relaxed.cif,0.9972656,-3.176534098005027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaTeNO2_gen_output0_spg_40_40_struct_000041_spg40_relaxed.cif,-1.4355066,LaTeNO2_gen_output0_spg_40_40_struct_000041_spg40,1.8,0.7483314773547883
CrystalFormer-alex20,formula_Li10TlHg6_gen_output0_spg_162_162_struct_000016_spg162_relaxed.cif,-0.004035011,-2.015481572244889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li10TlHg6_gen_output0_spg_162_162_struct_000016_spg162_relaxed.cif,-0.3028078,Li10TlHg6_gen_output0_spg_162_162_struct_000016_spg162,7.529411764705882,1.333621652794663
CrystalFormer-alex20,formula_LaSmTlRu_gen_output0_spg_99_99_struct_000003_spg99_relaxed.cif,-0.0010376051,-0.7994983848913848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_LaSmTlRu_gen_output0_spg_99_99_struct_000003_spg99_relaxed.cif,-0.29770702,LaSmTlRu_gen_output0_spg_99_99_struct_000003_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_La3ErSn6_gen_output0_spg_167_167_struct_000091_spg167_relaxed.cif,0.00071354955,-9.905802940982449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La3ErSn6_gen_output0_spg_167_167_struct_000091_spg167_relaxed.cif,-0.7418449,La3ErSn6_gen_output0_spg_167_167_struct_000091_spg167,4.8,2.2715633383201097
CrystalFormer-alex20,formula_Li(SmI3)2_gen_output1_spg_136_136_struct_000023_spg136_relaxed.cif,0.9972137,-2.2972970969137645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(SmI3)2_gen_output1_spg_136_136_struct_000023_spg136_relaxed.cif,-1.3888769,Li(SmI3)2_gen_output1_spg_136_136_struct_000023_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_La5Ge2Au_gen_output2_spg_140_140_struct_000017_spg140_relaxed.cif,0.0006428063,-0.4949536388802935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_La5Ge2Au_gen_output2_spg_140_140_struct_000017_spg140_relaxed.cif,-0.6615337,La5Ge2Au_gen_output2_spg_140_140_struct_000017_spg140,4.75,2.384848003542364
CrystalFormer-alex20,formula_Li(Mg3Pd)2_gen_output0_spg_136_136_struct_000084_spg136_relaxed.cif,0.0010555498,6.267023843391349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part0/formula_Li(Mg3Pd)2_gen_output0_spg_136_136_struct_000084_spg136_relaxed.cif,-0.36610478,Li(Mg3Pd)2_gen_output0_spg_136_136_struct_000084_spg136,7.111111111111111,2.0245407953653998
CrystalFormer-alex20,formula_Nb6PbW_gen_output0_spg_200_200_struct_000012_spg200_relaxed.cif,0.003769163,-9.904294901186653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb6PbW_gen_output0_spg_200_200_struct_000012_spg200_relaxed.cif,0.0012306869,Nb6PbW_gen_output0_spg_200_200_struct_000012_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_NaBiCl4_gen_output0_spg_109_109_struct_000116_spg109_relaxed.cif,1.0007287,-0.1594523343749817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaBiCl4_gen_output0_spg_109_109_struct_000116_spg109_relaxed.cif,-1.6351962,NaBiCl4_gen_output0_spg_109_109_struct_000116_spg109,3.6666666666666665,1.1055415967851334
CrystalFormer-alex20,formula_Nb2Ga_gen_output0_spg_70_70_struct_000070_spg70_relaxed.cif,0.0011028908,-1.782813976181686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb2Ga_gen_output0_spg_70_70_struct_000070_spg70_relaxed.cif,-0.33919853,Nb2Ga_gen_output0_spg_70_70_struct_000070_spg70,10.0,0.0
CrystalFormer-alex20,formula_NaLa2CuSe5_gen_output2_spg_36_36_struct_000015_spg36_relaxed.cif,0.9980446,-0.0678480579900589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLa2CuSe5_gen_output2_spg_36_36_struct_000015_spg36_relaxed.cif,-1.5453314,NaLa2CuSe5_gen_output2_spg_36_36_struct_000015_spg36,4.777777777777778,2.4845199749997664
CrystalFormer-alex20,formula_Nd2YAl4_gen_output1_spg_71_71_struct_000060_spg71_relaxed.cif,0.00013496727,-1.5699206075282008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2YAl4_gen_output1_spg_71_71_struct_000060_spg71_relaxed.cif,-0.41767812,Nd2YAl4_gen_output1_spg_71_71_struct_000060_spg71,5.142857142857143,3.440455593940656
CrystalFormer-alex20,formula_Nd2YSb3_gen_output2_spg_71_71_struct_000040_spg71_relaxed.cif,-0.00019154698,-1.1316389692325221e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2YSb3_gen_output2_spg_71_71_struct_000040_spg71_relaxed.cif,-1.2680708,Nd2YSb3_gen_output2_spg_71_71_struct_000040_spg71,6.0,0.0
CrystalFormer-alex20,formula_Na3ZnI4_gen_output0_spg_31_31_struct_000047_spg31_relaxed.cif,0.9988395,-5.343395696477738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3ZnI4_gen_output0_spg_31_31_struct_000047_spg31_relaxed.cif,-0.7071636,Na3ZnI4_gen_output0_spg_31_31_struct_000047_spg31,2.5,1.8027756377319946
CrystalFormer-alex20,formula_NaTb(DyS2)4_gen_output3_spg_160_160_struct_000013_spg160_relaxed.cif,1.0007682,-1.074474123015261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTb(DyS2)4_gen_output3_spg_160_160_struct_000013_spg160_relaxed.cif,-2.1113117,NaTb(DyS2)4_gen_output3_spg_160_160_struct_000013_spg160,3.642857142857143,1.394230092567367
CrystalFormer-alex20,formula_NaNbS6_gen_output0_spg_108_108_struct_000010_spg108_relaxed.cif,0.99885404,-4.662089654576238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNbS6_gen_output0_spg_108_108_struct_000010_spg108_relaxed.cif,-0.98168564,NaNbS6_gen_output0_spg_108_108_struct_000010_spg108,2.375,1.9324531042175384
CrystalFormer-alex20,formula_NaTl2RuO2_gen_output0_spg_58_58_struct_000036_spg58_relaxed.cif,0.0009805784,-2.04272046429416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTl2RuO2_gen_output0_spg_58_58_struct_000036_spg58_relaxed.cif,-0.9327904,NaTl2RuO2_gen_output0_spg_58_58_struct_000036_spg58,2.0,1.0
CrystalFormer-alex20,formula_Na3(ZnIn)4_gen_output0_spg_217_217_struct_000019_spg217_relaxed.cif,-0.00083461404,-0.856988897047959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3(ZnIn)4_gen_output0_spg_217_217_struct_000019_spg217_relaxed.cif,-0.0981275,Na3(ZnIn)4_gen_output0_spg_217_217_struct_000019_spg217,6.181818181818182,1.6958871005616027
CrystalFormer-alex20,formula_NaRh2F6_gen_output0_spg_162_162_struct_000017_spg162_relaxed.cif,0.99981344,9.196083607021437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaRh2F6_gen_output0_spg_162_162_struct_000017_spg162_relaxed.cif,-2.0944316,NaRh2F6_gen_output0_spg_162_162_struct_000017_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Nd3Sm2Bi3_gen_output0_spg_193_193_struct_000110_spg193_relaxed.cif,-0.0018071048,-8.345023072455559e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Sm2Bi3_gen_output0_spg_193_193_struct_000110_spg193_relaxed.cif,-0.7429335,Nd3Sm2Bi3_gen_output0_spg_193_193_struct_000110_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_Nd2CdSiPt6_gen_output1_spg_59_59_struct_000013_spg59_relaxed.cif,1.064688e-05,-0.7645086468018812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2CdSiPt6_gen_output1_spg_59_59_struct_000013_spg59_relaxed.cif,-0.8838408,Nd2CdSiPt6_gen_output1_spg_59_59_struct_000013_spg59,2.8,2.2271057451320084
CrystalFormer-alex20,formula_NaCe(SiS3)2_gen_output0_spg_15_15_struct_000041_spg15_relaxed.cif,0.9981543,-2.790179812349112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCe(SiS3)2_gen_output0_spg_15_15_struct_000041_spg15_relaxed.cif,-1.452956,NaCe(SiS3)2_gen_output0_spg_15_15_struct_000041_spg15,2.4,1.5620499351813308
CrystalFormer-alex20,formula_NaFe(MoO3)2_gen_output7_spg_15_15_struct_000031_spg15_relaxed.cif,0.99719715,-3.865823879914326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaFe(MoO3)2_gen_output7_spg_15_15_struct_000031_spg15_relaxed.cif,-1.9061042,NaFe(MoO3)2_gen_output7_spg_15_15_struct_000031_spg15,3.0,1.3416407864998738
CrystalFormer-alex20,formula_NaNpO3_gen_output0_spg_161_161_struct_000012_spg161_relaxed.cif,0.9989592,-1.5235472825754445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNpO3_gen_output0_spg_161_161_struct_000012_spg161_relaxed.cif,-3.144138,NaNpO3_gen_output0_spg_161_161_struct_000012_spg161,3.0,1.5491933384829668
CrystalFormer-alex20,formula_Nd4Bi2Pb_gen_output0_spg_122_122_struct_000004_spg122_relaxed.cif,-0.000388138,-1.184156974165235e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4Bi2Pb_gen_output0_spg_122_122_struct_000004_spg122_relaxed.cif,-0.7570262,Nd4Bi2Pb_gen_output0_spg_122_122_struct_000004_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_NaZnInF6_gen_output0_spg_5_5_struct_000010_spg5_relaxed.cif,1.0006535,-0.0647015608109825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZnInF6_gen_output0_spg_5_5_struct_000010_spg5_relaxed.cif,-2.8385572,NaZnInF6_gen_output0_spg_5_5_struct_000010_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_NaCaAgI3_gen_output0_spg_11_11_struct_000246_spg11_relaxed.cif,1.0000192,-0.4942477413290807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaAgI3_gen_output0_spg_11_11_struct_000246_spg11_relaxed.cif,-1.145406,NaCaAgI3_gen_output0_spg_11_11_struct_000246_spg11,4.0,1.8257418583505538
CrystalFormer-alex20,formula_NaMnAs_gen_output3_spg_38_38_struct_000097_spg38_relaxed.cif,-0.0002445802,-5.960608488321682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnAs_gen_output3_spg_38_38_struct_000097_spg38_relaxed.cif,0.45778617,NaMnAs_gen_output3_spg_38_38_struct_000097_spg38,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Na2SmInSn2_gen_output0_spg_26_26_struct_000043_spg26_relaxed.cif,0.0011320151,-0.0952693946524424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2SmInSn2_gen_output0_spg_26_26_struct_000043_spg26_relaxed.cif,-0.39256257,Na2SmInSn2_gen_output0_spg_26_26_struct_000043_spg26,5.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_NaTm2Cu_gen_output4_spg_216_216_struct_000091_spg216_relaxed.cif,-7.99261e-05,-1.2711757432806457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTm2Cu_gen_output4_spg_216_216_struct_000091_spg216_relaxed.cif,0.018435061,NaTm2Cu_gen_output4_spg_216_216_struct_000091_spg216,8.0,0.0
CrystalFormer-alex20,formula_Na3GaBr6_gen_output0_spg_146_146_struct_000130_spg146_relaxed.cif,0.9996114,-0.0236164911840196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3GaBr6_gen_output0_spg_146_146_struct_000130_spg146_relaxed.cif,-1.5786637,Na3GaBr6_gen_output0_spg_146_146_struct_000130_spg146,3.0,2.449489742783178
CrystalFormer-alex20,formula_Na2YMg_gen_output0_spg_25_25_struct_000086_spg25_relaxed.cif,-0.0016456135,-0.7997212014616847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2YMg_gen_output0_spg_25_25_struct_000086_spg25_relaxed.cif,0.05012688,Na2YMg_gen_output0_spg_25_25_struct_000086_spg25,8.0,2.8284271247461903
CrystalFormer-alex20,formula_NaHgTe2_gen_output0_spg_140_140_struct_000096_spg140_relaxed.cif,0.99542546,-2.455209301761803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHgTe2_gen_output0_spg_140_140_struct_000096_spg140_relaxed.cif,-0.5000323,NaHgTe2_gen_output0_spg_140_140_struct_000096_spg140,4.5,3.278719262151
CrystalFormer-alex20,formula_Nd(Mg2Au)2_gen_output1_spg_136_136_struct_000042_spg136_relaxed.cif,-0.000109452754,-7.246737992936387e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd(Mg2Au)2_gen_output1_spg_136_136_struct_000042_spg136_relaxed.cif,-0.51682746,Nd(Mg2Au)2_gen_output1_spg_136_136_struct_000042_spg136,4.857142857142857,1.2453996981544782
CrystalFormer-alex20,formula_Nd3Ir3Pb4_gen_output0_spg_220_220_struct_000009_spg220_relaxed.cif,0.0010775551,2.8361753105248823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Ir3Pb4_gen_output0_spg_220_220_struct_000009_spg220_relaxed.cif,-0.5037484,Nd3Ir3Pb4_gen_output0_spg_220_220_struct_000009_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_Na3Cd5Pt2_gen_output1_spg_72_72_struct_000028_spg72_relaxed.cif,-0.0016360804,-3.795307790684795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3Cd5Pt2_gen_output1_spg_72_72_struct_000028_spg72_relaxed.cif,-0.23966509,Na3Cd5Pt2_gen_output1_spg_72_72_struct_000028_spg72,3.4,1.6852299546352718
CrystalFormer-alex20,formula_NaNpHgBr6_gen_output0_spg_163_163_struct_000041_spg163_relaxed.cif,0.9993448,-6.589880477527716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNpHgBr6_gen_output0_spg_163_163_struct_000041_spg163_relaxed.cif,-1.4650398,NaNpHgBr6_gen_output0_spg_163_163_struct_000041_spg163,4.0,1.4142135623730951
CrystalFormer-alex20,formula_NaPrF4_gen_output0_spg_141_141_struct_000123_spg141_relaxed.cif,0.9965584,-2.1565206407897866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPrF4_gen_output0_spg_141_141_struct_000123_spg141_relaxed.cif,-3.954586,NaPrF4_gen_output0_spg_141_141_struct_000123_spg141,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_NaAl(InS)4_gen_output0_spg_132_132_struct_000010_spg132_relaxed.cif,-0.0006321147,-6.508580074277033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAl(InS)4_gen_output0_spg_132_132_struct_000010_spg132_relaxed.cif,-0.7525157,NaAl(InS)4_gen_output0_spg_132_132_struct_000010_spg132,2.8,1.9390719429665315
CrystalFormer-alex20,formula_NaMnS4_gen_output0_spg_4_4_struct_000072_spg4_relaxed.cif,1.0009466,-0.6145105186960541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnS4_gen_output0_spg_4_4_struct_000072_spg4_relaxed.cif,-0.8870884,NaMnS4_gen_output0_spg_4_4_struct_000072_spg4,2.6666666666666665,1.4907119849998598
CrystalFormer-alex20,formula_NaTcO4_gen_output0_spg_33_33_struct_000063_spg33_relaxed.cif,0.9954345,-0.1291503304971155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTcO4_gen_output0_spg_33_33_struct_000063_spg33_relaxed.cif,-1.5166179,NaTcO4_gen_output0_spg_33_33_struct_000063_spg33,1.8333333333333333,1.462494064565354
CrystalFormer-alex20,formula_Na2PtF6_gen_output0_spg_136_136_struct_000021_spg136_relaxed.cif,0.9994614,-3.65484064564928e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2PtF6_gen_output0_spg_136_136_struct_000021_spg136_relaxed.cif,-2.4271781,Na2PtF6_gen_output0_spg_136_136_struct_000021_spg136,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_Nd3NpIr4_gen_output0_spg_13_13_struct_000128_spg13_relaxed.cif,-0.0002345927,-1.0217030781602634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3NpIr4_gen_output0_spg_13_13_struct_000128_spg13_relaxed.cif,-0.57907695,Nd3NpIr4_gen_output0_spg_13_13_struct_000128_spg13,4.75,1.299038105676658
CrystalFormer-alex20,formula_NaHoCu2F8_gen_output0_spg_82_82_struct_000041_spg82_relaxed.cif,1.0005178,-0.0351345879976628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHoCu2F8_gen_output0_spg_82_82_struct_000041_spg82_relaxed.cif,-2.935778,NaHoCu2F8_gen_output0_spg_82_82_struct_000041_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_NaLi2ErBr6_gen_output0_spg_146_146_struct_000041_spg146_relaxed.cif,0.9983808,-0.0192758245243729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLi2ErBr6_gen_output0_spg_146_146_struct_000041_spg146_relaxed.cif,-1.8753141,NaLi2ErBr6_gen_output0_spg_146_146_struct_000041_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_NbMoW_gen_output0_spg_107_107_struct_000148_spg107_relaxed.cif,0.0008193143,-5.420938964334557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NbMoW_gen_output0_spg_107_107_struct_000148_spg107_relaxed.cif,-0.09037753,NbMoW_gen_output0_spg_107_107_struct_000148_spg107,8.0,0.0
CrystalFormer-alex20,formula_NaTiF3_gen_output0_spg_161_161_struct_000088_spg161_relaxed.cif,0.0015690848,-0.0159897967991962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTiF3_gen_output0_spg_161_161_struct_000088_spg161_relaxed.cif,-3.0415475,NaTiF3_gen_output0_spg_161_161_struct_000088_spg161,4.2,1.4696938456699067
CrystalFormer-alex20,formula_NaTmZn10_gen_output0_spg_47_47_struct_000011_spg47_relaxed.cif,-0.0017000325,-8.669241371529662e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTmZn10_gen_output0_spg_47_47_struct_000011_spg47_relaxed.cif,-0.19674945,NaTmZn10_gen_output0_spg_47_47_struct_000011_spg47,7.666666666666667,2.1343747458109497
CrystalFormer-alex20,formula_Nd2Si3_gen_output0_spg_83_83_struct_000001_spg83_relaxed.cif,0.00012149662,-2.3381703432115226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Si3_gen_output0_spg_83_83_struct_000001_spg83_relaxed.cif,-0.5867099,Nd2Si3_gen_output0_spg_83_83_struct_000001_spg83,6.0,1.6733200530681511
CrystalFormer-alex20,formula_NaIn5_gen_output1_spg_65_65_struct_000091_spg65_relaxed.cif,-0.0017083138,-1.4141592858402477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaIn5_gen_output1_spg_65_65_struct_000091_spg65_relaxed.cif,-0.08441361,NaIn5_gen_output1_spg_65_65_struct_000091_spg65,12.0,0.0
CrystalFormer-alex20,formula_Nd3SmTm4_gen_output0_spg_31_31_struct_000008_spg31_relaxed.cif,-0.00013355911,-0.0982261899630178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3SmTm4_gen_output0_spg_31_31_struct_000008_spg31_relaxed.cif,0.0147655755,Nd3SmTm4_gen_output0_spg_31_31_struct_000008_spg31,12.0,0.0
CrystalFormer-alex20,formula_Nd2GdY_gen_output3_spg_123_123_struct_000071_spg123_relaxed.cif,-0.00039206818,-7.663008364921244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2GdY_gen_output3_spg_123_123_struct_000071_spg123_relaxed.cif,0.059247777,Nd2GdY_gen_output3_spg_123_123_struct_000071_spg123,12.0,0.0
CrystalFormer-alex20,formula_Nb6AlCo_gen_output0_spg_200_200_struct_000041_spg200_relaxed.cif,0.00082063675,-1.4512483393010038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb6AlCo_gen_output0_spg_200_200_struct_000041_spg200_relaxed.cif,-0.17222328,Nb6AlCo_gen_output0_spg_200_200_struct_000041_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_NaMgRhF6_gen_output0_spg_163_163_struct_000048_spg163_relaxed.cif,0.9978452,-3.221516713042133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMgRhF6_gen_output0_spg_163_163_struct_000048_spg163_relaxed.cif,-2.7996135,NaMgRhF6_gen_output0_spg_163_163_struct_000048_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Na4FeS4_gen_output0_spg_137_137_struct_000042_spg137_relaxed.cif,0.99778366,-2.0965143072640145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4FeS4_gen_output0_spg_137_137_struct_000042_spg137_relaxed.cif,-1.1297585,Na4FeS4_gen_output0_spg_137_137_struct_000042_spg137,3.5555555555555554,2.362254625052144
CrystalFormer-alex20,formula_Nd3Cu3Bi4_gen_output0_spg_220_220_struct_000013_spg220_relaxed.cif,1.0002104,-2.0036102071606738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Cu3Bi4_gen_output0_spg_220_220_struct_000013_spg220_relaxed.cif,-0.5809346,Nd3Cu3Bi4_gen_output0_spg_220_220_struct_000013_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Nd4Te3Pt_gen_output0_spg_13_13_struct_000017_spg13_relaxed.cif,0.00060737506,-1.3804334427947556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4Te3Pt_gen_output0_spg_13_13_struct_000017_spg13_relaxed.cif,-1.5343958,Nd4Te3Pt_gen_output0_spg_13_13_struct_000017_spg13,4.75,1.6393596310755
CrystalFormer-alex20,formula_NaCrCuSe2_gen_output0_spg_13_13_struct_000157_spg13_relaxed.cif,-0.0017245188,-1.083769160723424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCrCuSe2_gen_output0_spg_13_13_struct_000157_spg13_relaxed.cif,-0.73277736,NaCrCuSe2_gen_output0_spg_13_13_struct_000157_spg13,2.8,1.9390719429665317
CrystalFormer-alex20,formula_NaZn2_gen_output3_spg_227_227_struct_000043_spg227_relaxed.cif,-0.0019052699,5.8102327377468535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZn2_gen_output3_spg_227_227_struct_000043_spg227_relaxed.cif,-0.073423475,NaZn2_gen_output3_spg_227_227_struct_000043_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Nd4Ga6Ir7_gen_output0_spg_229_229_struct_000011_spg229_relaxed.cif,0.0002999194,9.68889704573455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4Ga6Ir7_gen_output0_spg_229_229_struct_000011_spg229_relaxed.cif,-0.734218,Nd4Ga6Ir7_gen_output0_spg_229_229_struct_000011_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_Nd3Zn8Ir3_gen_output3_spg_71_71_struct_000010_spg71_relaxed.cif,-0.00066099316,-1.3921552658153377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Zn8Ir3_gen_output3_spg_71_71_struct_000010_spg71_relaxed.cif,-0.49262834,Nd3Zn8Ir3_gen_output3_spg_71_71_struct_000010_spg71,6.857142857142857,2.747912008810192
CrystalFormer-alex20,formula_NaTb(VCl3)2_gen_output0_spg_146_146_struct_000183_spg146_relaxed.cif,0.36607665,-0.0495429002203337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTb(VCl3)2_gen_output0_spg_146_146_struct_000183_spg146_relaxed.cif,-1.8969525,NaTb(VCl3)2_gen_output0_spg_146_146_struct_000183_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Na3AuS2_gen_output0_spg_72_72_struct_000069_spg72_relaxed.cif,1.0000821,-2.028710378465389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3AuS2_gen_output0_spg_72_72_struct_000069_spg72_relaxed.cif,-1.068953,Na3AuS2_gen_output0_spg_72_72_struct_000069_spg72,2.6666666666666665,1.3743685418725535
CrystalFormer-alex20,formula_NaAg2SnCl5_gen_output0_spg_36_36_struct_000060_spg36_relaxed.cif,0.99938107,-1.420292758192598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAg2SnCl5_gen_output0_spg_36_36_struct_000060_spg36_relaxed.cif,-1.189627,NaAg2SnCl5_gen_output0_spg_36_36_struct_000060_spg36,3.111111111111111,1.0999438818457408
CrystalFormer-alex20,formula_Nd2CuS_gen_output6_spg_63_63_struct_000040_spg63_relaxed.cif,-0.0012333579,-6.034555662837665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2CuS_gen_output6_spg_63_63_struct_000040_spg63_relaxed.cif,-1.242839,Nd2CuS_gen_output6_spg_63_63_struct_000040_spg63,5.0,1.8708286933869707
CrystalFormer-alex20,formula_Na4Ag2I3_gen_output0_spg_46_46_struct_000035_spg46_relaxed.cif,0.99762464,-0.7261092556315102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4Ag2I3_gen_output0_spg_46_46_struct_000035_spg46_relaxed.cif,-0.87981606,Na4Ag2I3_gen_output0_spg_46_46_struct_000035_spg46,3.5555555555555554,1.4229164972072998
CrystalFormer-alex20,formula_Nb3W_gen_output0_spg_223_223_struct_000047_spg223_relaxed.cif,0.0041975826,7.819972679550057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb3W_gen_output0_spg_223_223_struct_000047_spg223_relaxed.cif,-0.07773387,Nb3W_gen_output0_spg_223_223_struct_000047_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_NaFe(PO3)2_gen_output3_spg_15_15_struct_000020_spg15_relaxed.cif,1.0008118,-19.69422999434488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaFe(PO3)2_gen_output3_spg_15_15_struct_000020_spg15_relaxed.cif,-2.4174812,NaFe(PO3)2_gen_output3_spg_15_15_struct_000020_spg15,2.6,1.8547236990991407
CrystalFormer-alex20,formula_Na3In2Fe_gen_output0_spg_59_59_struct_000045_spg59_relaxed.cif,-0.003134217,-0.5348660600368397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3In2Fe_gen_output0_spg_59_59_struct_000045_spg59_relaxed.cif,0.3274926,Na3In2Fe_gen_output0_spg_59_59_struct_000045_spg59,6.0,3.6514837167011076
CrystalFormer-alex20,formula_Na2TiPbBr6_gen_output0_spg_146_146_struct_000031_spg146_relaxed.cif,0.99827063,-0.0189236581809809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2TiPbBr6_gen_output0_spg_146_146_struct_000031_spg146_relaxed.cif,-1.5347384,Na2TiPbBr6_gen_output0_spg_146_146_struct_000031_spg146,3.6,1.9595917942265426
CrystalFormer-alex20,formula_Na3ReCl8_gen_output0_spg_21_21_struct_000001_spg21_relaxed.cif,1.0007674,-0.005512074064299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3ReCl8_gen_output0_spg_21_21_struct_000001_spg21_relaxed.cif,-1.6057595,Na3ReCl8_gen_output0_spg_21_21_struct_000001_spg21,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Na3NpF6_gen_output0_spg_167_167_struct_000168_spg167_relaxed.cif,1.0012187,-2.088169684980704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3NpF6_gen_output0_spg_167_167_struct_000168_spg167_relaxed.cif,-3.2558632,Na3NpF6_gen_output0_spg_167_167_struct_000168_spg167,3.6,0.9165151389911681
CrystalFormer-alex20,formula_Nb2GaSe4_gen_output3_spg_227_227_struct_000017_spg227_relaxed.cif,0.0042839423,-5.008752146093684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb2GaSe4_gen_output3_spg_227_227_struct_000017_spg227_relaxed.cif,-0.7178415,Nb2GaSe4_gen_output3_spg_227_227_struct_000017_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_NaMn2_gen_output2_spg_189_189_struct_000097_spg189_relaxed.cif,-0.0025968999,-1.6003126341474876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMn2_gen_output2_spg_189_189_struct_000097_spg189_relaxed.cif,0.8107194,NaMn2_gen_output2_spg_189_189_struct_000097_spg189,4.0,0.816496580927726
CrystalFormer-alex20,formula_Na2Tl5Cd2_gen_output0_spg_15_15_struct_000191_spg15_relaxed.cif,-0.0015634298,-0.475105204049461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2Tl5Cd2_gen_output0_spg_15_15_struct_000191_spg15_relaxed.cif,-0.066537686,Na2Tl5Cd2_gen_output0_spg_15_15_struct_000191_spg15,6.0,0.9428090415820634
CrystalFormer-alex20,formula_NaPW_gen_output2_spg_129_129_struct_000093_spg129_relaxed.cif,-0.0014656708,-1.084979168167781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPW_gen_output2_spg_129_129_struct_000093_spg129_relaxed.cif,-0.29701808,NaPW_gen_output2_spg_129_129_struct_000093_spg129,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Na3(PrPd2)2_gen_output0_spg_64_64_struct_000064_spg64_relaxed.cif,-0.0014757998,-0.6949667770503478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3(PrPd2)2_gen_output0_spg_64_64_struct_000064_spg64_relaxed.cif,-0.47955644,Na3(PrPd2)2_gen_output0_spg_64_64_struct_000064_spg64,6.222222222222222,1.8121673811444547
CrystalFormer-alex20,formula_NaMnAgBr5_gen_output0_spg_1_1_struct_000043_spg1_relaxed.cif,0.99803424,-0.1506234858059464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnAgBr5_gen_output0_spg_1_1_struct_000043_spg1_relaxed.cif,-1.1905121,NaMnAgBr5_gen_output0_spg_1_1_struct_000043_spg1,2.0,1.224744871391589
CrystalFormer-alex20,formula_Na4I3O2_gen_output5_spg_15_15_struct_000096_spg15_relaxed.cif,0.99747825,-4.495347255799436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4I3O2_gen_output5_spg_15_15_struct_000096_spg15_relaxed.cif,-1.2209255,Na4I3O2_gen_output5_spg_15_15_struct_000096_spg15,2.4444444444444446,1.3425606637327303
CrystalFormer-alex20,formula_Nb3Ga_gen_output0_spg_223_223_struct_000024_spg223_relaxed.cif,0.002178453,-1.537222082407457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb3Ga_gen_output0_spg_223_223_struct_000024_spg223_relaxed.cif,-0.24301746,Nb3Ga_gen_output0_spg_223_223_struct_000024_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_NaPbI6_gen_output0_spg_24_24_struct_000014_spg24_relaxed.cif,0.9968306,-0.027399911091159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPbI6_gen_output0_spg_24_24_struct_000014_spg24_relaxed.cif,-0.81172824,NaPbI6_gen_output0_spg_24_24_struct_000014_spg24,2.25,1.0897247358851685
CrystalFormer-alex20,formula_NaZnCl3_gen_output0_spg_161_161_struct_000112_spg161_relaxed.cif,1.0011352,-1.509089237996932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZnCl3_gen_output0_spg_161_161_struct_000112_spg161_relaxed.cif,-1.8314852,NaZnCl3_gen_output0_spg_161_161_struct_000112_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_NaAl(InTe4)2_gen_output0_spg_81_81_struct_000000_spg81_relaxed.cif,0.9975121,-1.106054864595975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAl(InTe4)2_gen_output0_spg_81_81_struct_000000_spg81_relaxed.cif,-0.7324319,NaAl(InTe4)2_gen_output0_spg_81_81_struct_000000_spg81,2.1666666666666665,1.2133516482134197
CrystalFormer-alex20,formula_Na6Cd3Sn2_gen_output1_spg_8_8_struct_000082_spg8_relaxed.cif,1.0079843,-0.0108943022202598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na6Cd3Sn2_gen_output1_spg_8_8_struct_000082_spg8_relaxed.cif,-0.1486071,Na6Cd3Sn2_gen_output1_spg_8_8_struct_000082_spg8,5.818181818181818,2.690663379445226
CrystalFormer-alex20,formula_NaFeO4_gen_output0_spg_82_82_struct_000073_spg82_relaxed.cif,0.997784,-0.3045969267775219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaFeO4_gen_output0_spg_82_82_struct_000073_spg82_relaxed.cif,-1.3323026,NaFeO4_gen_output0_spg_82_82_struct_000073_spg82,2.0,1.4142135623730951
CrystalFormer-alex20,formula_NaHO2_gen_output0_spg_66_66_struct_000007_spg66_relaxed.cif,0.002557747,-45.638035661600895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHO2_gen_output0_spg_66_66_struct_000007_spg66_relaxed.cif,-1.1662261,NaHO2_gen_output0_spg_66_66_struct_000007_spg66,3.5,0.5
CrystalFormer-alex20,formula_Na2TmAgCl6_gen_output0_spg_146_146_struct_000134_spg146_relaxed.cif,1.0015697,-0.0272910417375933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2TmAgCl6_gen_output0_spg_146_146_struct_000134_spg146_relaxed.cif,-2.1259315,Na2TmAgCl6_gen_output0_spg_146_146_struct_000134_spg146,3.9,1.7578395831246945
CrystalFormer-alex20,formula_Na3Pb7_gen_output0_spg_72_72_struct_000022_spg72_relaxed.cif,-0.0008266419,-0.8066174718824944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3Pb7_gen_output0_spg_72_72_struct_000022_spg72_relaxed.cif,-0.06647555,Na3Pb7_gen_output0_spg_72_72_struct_000022_spg72,6.8,1.469693845669907
CrystalFormer-alex20,formula_Nd2YHoEr2_gen_output0_spg_51_51_struct_000016_spg51_relaxed.cif,-0.00053200126,-1.490344887870034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2YHoEr2_gen_output0_spg_51_51_struct_000016_spg51_relaxed.cif,0.041454047,Nd2YHoEr2_gen_output0_spg_51_51_struct_000016_spg51,8.0,4.242640687119285
CrystalFormer-alex20,formula_Nd(GaPd2)2_gen_output0_spg_136_136_struct_000015_spg136_relaxed.cif,1.2680888e-05,8.95389309456018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd(GaPd2)2_gen_output0_spg_136_136_struct_000015_spg136_relaxed.cif,-0.78594434,Nd(GaPd2)2_gen_output0_spg_136_136_struct_000015_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_NaTiF4_gen_output0_spg_88_88_struct_000028_spg88_relaxed.cif,0.004127875,-3.855502347500437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTiF4_gen_output0_spg_88_88_struct_000028_spg88_relaxed.cif,-3.3395796,NaTiF4_gen_output0_spg_88_88_struct_000028_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_NaErMgCl6_gen_output0_spg_163_163_struct_000016_spg163_relaxed.cif,1.0007558,-1.5179455558128294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaErMgCl6_gen_output0_spg_163_163_struct_000016_spg163_relaxed.cif,-2.4583313,NaErMgCl6_gen_output0_spg_163_163_struct_000016_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_NaLiTlHgCl4_gen_output0_spg_1_1_struct_000016_spg1_relaxed.cif,0.9992821,-0.3135119005591126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiTlHgCl4_gen_output0_spg_1_1_struct_000016_spg1_relaxed.cif,-1.4771149,NaLiTlHgCl4_gen_output0_spg_1_1_struct_000016_spg1,2.25,1.299038105676658
CrystalFormer-alex20,formula_Nb6FeHg_gen_output0_spg_200_200_struct_000113_spg200_relaxed.cif,0.0006514266,-1.1223286077673753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb6FeHg_gen_output0_spg_200_200_struct_000113_spg200_relaxed.cif,0.085356206,Nb6FeHg_gen_output0_spg_200_200_struct_000113_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Nd2Pt3Au5_gen_output1_spg_127_127_struct_000097_spg127_relaxed.cif,0.0004978739,-1.341182711567646e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Pt3Au5_gen_output1_spg_127_127_struct_000097_spg127_relaxed.cif,-0.69211125,Nd2Pt3Au5_gen_output1_spg_127_127_struct_000097_spg127,6.0,1.7888543819998317
CrystalFormer-alex20,formula_Na4Pt_gen_output0_spg_114_114_struct_000028_spg114_relaxed.cif,-0.00204226,5.942302192429322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4Pt_gen_output0_spg_114_114_struct_000028_spg114_relaxed.cif,-0.19864632,Na4Pt_gen_output0_spg_114_114_struct_000028_spg114,3.2,2.4
CrystalFormer-alex20,formula_Nb4AlCo_gen_output0_spg_124_124_struct_000004_spg124_relaxed.cif,0.0008315779,7.231193319663257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb4AlCo_gen_output0_spg_124_124_struct_000004_spg124_relaxed.cif,-0.2416039,Nb4AlCo_gen_output0_spg_124_124_struct_000004_spg124,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_NaCaSiF5_gen_output1_spg_1_1_struct_000048_spg1_relaxed.cif,0.9991716,-0.6323802874791692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaSiF5_gen_output1_spg_1_1_struct_000048_spg1_relaxed.cif,-3.2864993,NaCaSiF5_gen_output1_spg_1_1_struct_000048_spg1,2.375,1.1110243021644486
CrystalFormer-alex20,formula_NaPd3O4_gen_output0_spg_223_223_struct_000007_spg223_relaxed.cif,0.001572486,-3.145363792886926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPd3O4_gen_output0_spg_223_223_struct_000007_spg223_relaxed.cif,-1.0810268,NaPd3O4_gen_output0_spg_223_223_struct_000007_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_NaNpO2_gen_output0_spg_141_141_struct_000061_spg141_relaxed.cif,0.005640246,5.2121069250098183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNpO2_gen_output0_spg_141_141_struct_000061_spg141_relaxed.cif,-2.6201947,NaNpO2_gen_output0_spg_141_141_struct_000061_spg141,5.0,0.7071067811865476
CrystalFormer-alex20,formula_Na4MgSc3S8_gen_output4_spg_166_166_struct_000028_spg166_relaxed.cif,1.0006952,1.6591822774826977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4MgSc3S8_gen_output4_spg_166_166_struct_000028_spg166_relaxed.cif,-1.8953153,Na4MgSc3S8_gen_output4_spg_166_166_struct_000028_spg166,5.25,0.9682458365518543
CrystalFormer-alex20,formula_NaSrTlIn2_gen_output1_spg_36_36_struct_000082_spg36_relaxed.cif,-0.0014347062,-0.1300964476876875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSrTlIn2_gen_output1_spg_36_36_struct_000082_spg36_relaxed.cif,-0.27869123,NaSrTlIn2_gen_output1_spg_36_36_struct_000082_spg36,5.2,2.1354156504062622
CrystalFormer-alex20,formula_NaMgCd4_gen_output1_spg_164_164_struct_000078_spg164_relaxed.cif,-0.0017424449,-9.669835193365682e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMgCd4_gen_output1_spg_164_164_struct_000078_spg164_relaxed.cif,-0.062100522,NaMgCd4_gen_output1_spg_164_164_struct_000078_spg164,7.333333333333333,4.714045207910317
CrystalFormer-alex20,formula_NaTl3V2F9_gen_output5_spg_164_164_struct_000005_spg164_relaxed.cif,1.0001371,-8.19232462595598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTl3V2F9_gen_output5_spg_164_164_struct_000005_spg164_relaxed.cif,-2.7580183,NaTl3V2F9_gen_output5_spg_164_164_struct_000005_spg164,4.4,4.223742416388575
CrystalFormer-alex20,formula_NaMnI2_gen_output0_spg_31_31_struct_000087_spg31_relaxed.cif,-0.000592567,-0.1748815733379759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnI2_gen_output0_spg_31_31_struct_000087_spg31_relaxed.cif,-0.6916127,NaMnI2_gen_output0_spg_31_31_struct_000087_spg31,2.25,2.165063509461097
CrystalFormer-alex20,formula_Na2PrI3_gen_output0_spg_59_59_struct_000088_spg59_relaxed.cif,-0.00011461601,-1.4485864430940878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2PrI3_gen_output0_spg_59_59_struct_000088_spg59_relaxed.cif,-1.393111,Na2PrI3_gen_output0_spg_59_59_struct_000088_spg59,4.666666666666667,0.4714045207910316
CrystalFormer-alex20,formula_Na2Th(BO3)2_gen_output0_spg_147_147_struct_000033_spg147_relaxed.cif,0.9996946,-1.1864117661387332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2Th(BO3)2_gen_output0_spg_147_147_struct_000033_spg147_relaxed.cif,-3.0729418,Na2Th(BO3)2_gen_output0_spg_147_147_struct_000033_spg147,2.1818181818181817,1.526623238522424
CrystalFormer-alex20,formula_NaP2O3_gen_output2_spg_36_36_struct_000045_spg36_relaxed.cif,1.0014586,-4.502270353627174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaP2O3_gen_output2_spg_36_36_struct_000045_spg36_relaxed.cif,-1.8553438,NaP2O3_gen_output2_spg_36_36_struct_000045_spg36,1.6666666666666667,1.1055415967851332
CrystalFormer-alex20,formula_NaYMgI6_gen_output0_spg_163_163_struct_000014_spg163_relaxed.cif,0.9965215,-8.62087319453319e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaYMgI6_gen_output0_spg_163_163_struct_000014_spg163_relaxed.cif,-1.4070977,NaYMgI6_gen_output0_spg_163_163_struct_000014_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Na4Cd3Hg_gen_output0_spg_140_140_struct_000165_spg140_relaxed.cif,-0.0027342439,-0.7602233300763525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4Cd3Hg_gen_output0_spg_140_140_struct_000165_spg140_relaxed.cif,-0.14464852,Na4Cd3Hg_gen_output0_spg_140_140_struct_000165_spg140,5.25,1.0897247358851685
CrystalFormer-alex20,formula_NaCaCuSe3_gen_output0_spg_11_11_struct_000040_spg11_relaxed.cif,0.9987551,-0.7165141219098329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaCuSe3_gen_output0_spg_11_11_struct_000040_spg11_relaxed.cif,-1.0913296,NaCaCuSe3_gen_output0_spg_11_11_struct_000040_spg11,3.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_NaS2_gen_output0_spg_76_76_struct_000000_spg76_relaxed.cif,-0.0014805235,-2.924032487817984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaS2_gen_output0_spg_76_76_struct_000000_spg76_relaxed.cif,-0.81758034,NaS2_gen_output0_spg_76_76_struct_000000_spg76,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Nb2MoW_gen_output1_spg_6_6_struct_000001_spg6_relaxed.cif,0.001333788,-8.23800013096501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb2MoW_gen_output1_spg_6_6_struct_000001_spg6_relaxed.cif,-0.08502773,Nb2MoW_gen_output1_spg_6_6_struct_000001_spg6,8.0,0.0
CrystalFormer-alex20,formula_Na3PbI6_gen_output0_spg_167_167_struct_000079_spg167_relaxed.cif,0.9980495,-1.259635142240289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3PbI6_gen_output0_spg_167_167_struct_000079_spg167_relaxed.cif,-1.1064466,Na3PbI6_gen_output0_spg_167_167_struct_000079_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Na7MnHg_gen_output1_spg_74_74_struct_000098_spg74_relaxed.cif,-0.00076296926,-1.5279897633848951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na7MnHg_gen_output1_spg_74_74_struct_000098_spg74_relaxed.cif,0.06090142,Na7MnHg_gen_output1_spg_74_74_struct_000098_spg74,3.4444444444444446,3.235604395235786
CrystalFormer-alex20,formula_NaNd2In_gen_output44_spg_225_225_struct_000094_spg225_relaxed.cif,-0.00074983016,6.51453941205784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNd2In_gen_output44_spg_225_225_struct_000094_spg225_relaxed.cif,-0.20114775,NaNd2In_gen_output44_spg_225_225_struct_000094_spg225,8.0,0.0
CrystalFormer-alex20,formula_Nd2Dy7_gen_output4_spg_191_191_struct_000030_spg191_relaxed.cif,-0.00058848783,-1.1056528273663533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Dy7_gen_output4_spg_191_191_struct_000030_spg191_relaxed.cif,0.07319915,Nd2Dy7_gen_output4_spg_191_191_struct_000030_spg191,8.0,4.242640687119285
CrystalFormer-alex20,formula_NaIn3_gen_output0_spg_59_59_struct_000067_spg59_relaxed.cif,-0.0015186854,-4.106952305727667e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaIn3_gen_output0_spg_59_59_struct_000067_spg59_relaxed.cif,-0.108630806,NaIn3_gen_output0_spg_59_59_struct_000067_spg59,12.0,0.0
CrystalFormer-alex20,formula_Nd3Mg2Rh3_gen_output0_spg_193_193_struct_000141_spg193_relaxed.cif,1.2375414e-05,-1.1381200856152337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Mg2Rh3_gen_output0_spg_193_193_struct_000141_spg193_relaxed.cif,-0.5850594,Nd3Mg2Rh3_gen_output0_spg_193_193_struct_000141_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_NaTl2AuI5_gen_output0_spg_36_36_struct_000049_spg36_relaxed.cif,0.9988837,-0.0584494225046484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTl2AuI5_gen_output0_spg_36_36_struct_000049_spg36_relaxed.cif,-0.80524397,NaTl2AuI5_gen_output0_spg_36_36_struct_000049_spg36,3.2222222222222223,2.199887763691481
CrystalFormer-alex20,formula_Na2SnPb_gen_output1_spg_25_25_struct_000071_spg25_relaxed.cif,1.0006468,-1.1558453596454142e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2SnPb_gen_output1_spg_25_25_struct_000071_spg25_relaxed.cif,-0.16786134,Na2SnPb_gen_output1_spg_25_25_struct_000071_spg25,12.0,0.0
CrystalFormer-alex20,formula_NaSn6_gen_output0_spg_125_125_struct_000037_spg125_relaxed.cif,0.0009238161,-0.2529878649006253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSn6_gen_output0_spg_125_125_struct_000037_spg125_relaxed.cif,-0.019877285,NaSn6_gen_output0_spg_125_125_struct_000037_spg125,5.428571428571429,2.7180425129200643
CrystalFormer-alex20,formula_NaSiHgOF4_gen_output0_spg_7_7_struct_000079_spg7_relaxed.cif,0.9993042,-8.978862580724414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSiHgOF4_gen_output0_spg_7_7_struct_000079_spg7_relaxed.cif,-2.8005002,NaSiHgOF4_gen_output0_spg_7_7_struct_000079_spg7,2.375,1.5761900266148114
CrystalFormer-alex20,formula_Na3AuSe2_gen_output0_spg_167_167_struct_000020_spg167_relaxed.cif,0.9992212,-1.4056099202762522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3AuSe2_gen_output0_spg_167_167_struct_000020_spg167_relaxed.cif,-0.9795488,Na3AuSe2_gen_output0_spg_167_167_struct_000020_spg167,3.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Na3LiPb6_gen_output0_spg_167_167_struct_000129_spg167_relaxed.cif,0.9992088,-1.0051413939973996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3LiPb6_gen_output0_spg_167_167_struct_000129_spg167_relaxed.cif,-0.14055231,Na3LiPb6_gen_output0_spg_167_167_struct_000129_spg167,4.2,0.6
CrystalFormer-alex20,formula_Nd4GaSi3_gen_output0_spg_25_25_struct_000008_spg25_relaxed.cif,0.00036435202,-0.0048272346065918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4GaSi3_gen_output0_spg_25_25_struct_000008_spg25_relaxed.cif,-0.6971108,Nd4GaSi3_gen_output0_spg_25_25_struct_000008_spg25,4.5,2.5
CrystalFormer-alex20,formula_NaLiNiSbO10_gen_output0_spg_81_81_struct_000003_spg81_relaxed.cif,0.0011313036,-5.3836454410706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiNiSbO10_gen_output0_spg_81_81_struct_000003_spg81_relaxed.cif,-0.8316848,NaLiNiSbO10_gen_output0_spg_81_81_struct_000003_spg81,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_NaIO2_gen_output0_spg_19_19_struct_000025_spg19_relaxed.cif,0.123810634,-0.7100339699197791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaIO2_gen_output0_spg_19_19_struct_000025_spg19_relaxed.cif,-0.6543081,NaIO2_gen_output0_spg_19_19_struct_000025_spg19,1.5,0.8660254037844386
CrystalFormer-alex20,formula_NaLiZn2O6_gen_output5_spg_8_8_struct_000077_spg8_relaxed.cif,0.9982542,-20.74983273397427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiZn2O6_gen_output5_spg_8_8_struct_000077_spg8_relaxed.cif,-1.1726768,NaLiZn2O6_gen_output5_spg_8_8_struct_000077_spg8,2.4,1.2000000000000002
CrystalFormer-alex20,formula_Nd2Si3Ir_gen_output0_spg_69_69_struct_000023_spg69_relaxed.cif,0.00034790486,-1.4457529625796642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Si3Ir_gen_output0_spg_69_69_struct_000023_spg69_relaxed.cif,-0.9042851,Nd2Si3Ir_gen_output0_spg_69_69_struct_000023_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_Nd2PbSe4_gen_output0_spg_122_122_struct_000082_spg122_relaxed.cif,0.99877846,-0.0223924096216681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2PbSe4_gen_output0_spg_122_122_struct_000082_spg122_relaxed.cif,-1.475928,Nd2PbSe4_gen_output0_spg_122_122_struct_000082_spg122,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Na6CaF12_gen_output0_spg_148_148_struct_000145_spg148_relaxed.cif,0.9970541,-1.9253438213146584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na6CaF12_gen_output0_spg_148_148_struct_000145_spg148_relaxed.cif,-2.722871,Na6CaF12_gen_output0_spg_148_148_struct_000145_spg148,3.473684210526316,1.7582413777357964
CrystalFormer-alex20,formula_NaCe2(YTe2)3_gen_output4_spg_12_12_struct_000011_spg12_relaxed.cif,0.00086632,-8.84878923144793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCe2(YTe2)3_gen_output4_spg_12_12_struct_000011_spg12_relaxed.cif,-1.5647343,NaCe2(YTe2)3_gen_output4_spg_12_12_struct_000011_spg12,6.0,0.0
CrystalFormer-alex20,formula_Na3CuGe6_gen_output0_spg_115_115_struct_000301_spg115_relaxed.cif,-0.0021496937,-0.0166725083933602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3CuGe6_gen_output0_spg_115_115_struct_000301_spg115_relaxed.cif,-0.02327539,Na3CuGe6_gen_output0_spg_115_115_struct_000301_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_NaYTlAu_gen_output0_spg_99_99_struct_000082_spg99_relaxed.cif,-0.0013230667,-5.2914245734769015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaYTlAu_gen_output0_spg_99_99_struct_000082_spg99_relaxed.cif,-0.50294805,NaYTlAu_gen_output0_spg_99_99_struct_000082_spg99,7.5,3.774917217635375
CrystalFormer-alex20,formula_Nd3(GaAg)4_gen_output2_spg_71_71_struct_000021_spg71_relaxed.cif,0.00044761598,3.333458786573584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3(GaAg)4_gen_output2_spg_71_71_struct_000021_spg71_relaxed.cif,-0.4812253,Nd3(GaAg)4_gen_output2_spg_71_71_struct_000021_spg71,6.181818181818182,2.9176011883420383
CrystalFormer-alex20,formula_NaMn4(CuO4)3_gen_output0_spg_204_204_struct_000066_spg204_relaxed.cif,0.00083906204,2.2850901413488682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMn4(CuO4)3_gen_output0_spg_204_204_struct_000066_spg204_relaxed.cif,-1.5231208,NaMn4(CuO4)3_gen_output0_spg_204_204_struct_000066_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_Nd3Al3Si2Ir_gen_output3_spg_189_189_struct_000016_spg189_relaxed.cif,0.0010617822,-1.0743332056473229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Al3Si2Ir_gen_output3_spg_189_189_struct_000016_spg189_relaxed.cif,-0.7870424,Nd3Al3Si2Ir_gen_output3_spg_189_189_struct_000016_spg189,6.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Nd4Ir3_gen_output0_spg_220_220_struct_000071_spg220_relaxed.cif,0.00025973842,9.891322538899456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4Ir3_gen_output0_spg_220_220_struct_000071_spg220_relaxed.cif,-0.6306115,Nd4Ir3_gen_output0_spg_220_220_struct_000071_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_NaHoTi2O8_gen_output0_spg_119_119_struct_000157_spg119_relaxed.cif,1.0013175,-2.111133324008532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHoTi2O8_gen_output0_spg_119_119_struct_000157_spg119_relaxed.cif,-2.7689483,NaHoTi2O8_gen_output0_spg_119_119_struct_000157_spg119,2.3333333333333335,2.1343747458109497
CrystalFormer-alex20,formula_Na4Hg3Bi_gen_output0_spg_25_25_struct_000056_spg25_relaxed.cif,-0.0034312531,-0.071959012166184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4Hg3Bi_gen_output0_spg_25_25_struct_000056_spg25_relaxed.cif,-0.2884075,Na4Hg3Bi_gen_output0_spg_25_25_struct_000056_spg25,8.25,0.9682458365518543
CrystalFormer-alex20,formula_Nd3SnTe6_gen_output2_spg_36_36_struct_000032_spg36_relaxed.cif,1.0006386,-0.0065103052624702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3SnTe6_gen_output2_spg_36_36_struct_000032_spg36_relaxed.cif,-1.3103639,Nd3SnTe6_gen_output2_spg_36_36_struct_000032_spg36,4.0,2.32379000772445
CrystalFormer-alex20,formula_NaMg5Ag6_gen_output0_spg_71_71_struct_000037_spg71_relaxed.cif,-0.00077525526,-1.243280037345697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMg5Ag6_gen_output0_spg_71_71_struct_000037_spg71_relaxed.cif,-0.16367625,NaMg5Ag6_gen_output0_spg_71_71_struct_000037_spg71,8.0,0.0
CrystalFormer-alex20,formula_NaSr2Mg2In5_gen_output0_spg_127_127_struct_000012_spg127_relaxed.cif,-0.0017075166,-7.526717953340241e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSr2Mg2In5_gen_output0_spg_127_127_struct_000012_spg127_relaxed.cif,-0.30603284,NaSr2Mg2In5_gen_output0_spg_127_127_struct_000012_spg127,5.0,1.4142135623730951
CrystalFormer-alex20,formula_Na3ZnI6_gen_output1_spg_36_36_struct_000059_spg36_relaxed.cif,0.9983736,-1.6577245644884615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3ZnI6_gen_output1_spg_36_36_struct_000059_spg36_relaxed.cif,-1.092435,Na3ZnI6_gen_output1_spg_36_36_struct_000059_spg36,3.6,2.2
CrystalFormer-alex20,formula_Nb2Tl2Te6W_gen_output16_spg_12_12_struct_000054_spg12_relaxed.cif,-0.00050999597,-2.297635993078045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb2Tl2Te6W_gen_output16_spg_12_12_struct_000054_spg12_relaxed.cif,-0.5463598,Nb2Tl2Te6W_gen_output16_spg_12_12_struct_000054_spg12,4.909090909090909,2.1513017393089515
CrystalFormer-alex20,formula_Nd2CuAs3Rh4_gen_output0_spg_115_115_struct_000001_spg115_relaxed.cif,-0.0014218614,-1.7423969149152703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2CuAs3Rh4_gen_output0_spg_115_115_struct_000001_spg115_relaxed.cif,-0.8597032,Nd2CuAs3Rh4_gen_output0_spg_115_115_struct_000001_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_NaLi(SnSe2)2_gen_output0_spg_42_42_struct_000017_spg42_relaxed.cif,0.0010965355,-1.874280729151735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLi(SnSe2)2_gen_output0_spg_42_42_struct_000017_spg42_relaxed.cif,-0.90536153,NaLi(SnSe2)2_gen_output0_spg_42_42_struct_000017_spg42,6.0,0.0
CrystalFormer-alex20,formula_NaTm5In3_gen_output0_spg_193_193_struct_000124_spg193_relaxed.cif,-0.0005786158,-7.51556018185367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTm5In3_gen_output0_spg_193_193_struct_000124_spg193_relaxed.cif,-0.30828667,NaTm5In3_gen_output0_spg_193_193_struct_000124_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_Nd2IrS_gen_output6_spg_63_63_struct_000039_spg63_relaxed.cif,-0.00058305636,2.6464464249788786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2IrS_gen_output6_spg_63_63_struct_000039_spg63_relaxed.cif,-1.4732015,Nd2IrS_gen_output6_spg_63_63_struct_000039_spg63,7.0,1.224744871391589
CrystalFormer-alex20,formula_NaPtCl8_gen_output3_spg_15_15_struct_000070_spg15_relaxed.cif,1.0029899,-0.3849837000863818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPtCl8_gen_output3_spg_15_15_struct_000070_spg15_relaxed.cif,-0.99973094,NaPtCl8_gen_output3_spg_15_15_struct_000070_spg15,1.6,1.2000000000000002
CrystalFormer-alex20,formula_Na6IrF12_gen_output3_spg_148_148_struct_000004_spg148_relaxed.cif,1.001223,-3.0174235572287625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na6IrF12_gen_output3_spg_148_148_struct_000004_spg148_relaxed.cif,-2.6076329,Na6IrF12_gen_output3_spg_148_148_struct_000004_spg148,3.1578947368421053,1.5308462707630515
CrystalFormer-alex20,formula_NaCdSe2_gen_output0_spg_33_33_struct_000002_spg33_relaxed.cif,1.0014455,-1.6660868329947105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCdSe2_gen_output0_spg_33_33_struct_000002_spg33_relaxed.cif,-0.7154708,NaCdSe2_gen_output0_spg_33_33_struct_000002_spg33,3.75,1.299038105676658
CrystalFormer-alex20,formula_NaLaTlSnTe4_gen_output1_spg_74_74_struct_000048_spg74_relaxed.cif,0.99922526,-1.527195441523732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLaTlSnTe4_gen_output1_spg_74_74_struct_000048_spg74_relaxed.cif,-1.0500118,NaLaTlSnTe4_gen_output1_spg_74_74_struct_000048_spg74,5.75,0.4330127018922193
CrystalFormer-alex20,formula_NaTh(CuCl4)2_gen_output1_spg_82_82_struct_000044_spg82_relaxed.cif,0.99900186,-0.0413840934277828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTh(CuCl4)2_gen_output1_spg_82_82_struct_000044_spg82_relaxed.cif,-1.8281314,NaTh(CuCl4)2_gen_output1_spg_82_82_struct_000044_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_NaCd2(InHg2)2_gen_output0_spg_46_46_struct_000054_spg46_relaxed.cif,-0.002180107,-0.3638789195793498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCd2(InHg2)2_gen_output0_spg_46_46_struct_000054_spg46_relaxed.cif,-0.08053086,NaCd2(InHg2)2_gen_output0_spg_46_46_struct_000054_spg46,5.777777777777778,1.3966450099973926
CrystalFormer-alex20,formula_NaNp(TlSe2)2_gen_output2_spg_10_10_struct_000025_spg10_relaxed.cif,1.000432,-9.40680552510291e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNp(TlSe2)2_gen_output2_spg_10_10_struct_000025_spg10_relaxed.cif,-1.1403863,NaNp(TlSe2)2_gen_output2_spg_10_10_struct_000025_spg10,4.0,2.1213203435596424
CrystalFormer-alex20,formula_Na3NpI7_gen_output3_spg_8_8_struct_000049_spg8_relaxed.cif,0.9980602,-0.4126064763401386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3NpI7_gen_output3_spg_8_8_struct_000049_spg8_relaxed.cif,-1.2508368,Na3NpI7_gen_output3_spg_8_8_struct_000049_spg8,2.909090909090909,1.311109554714178
CrystalFormer-alex20,formula_Nd4Sm2Y2Ir_gen_output0_spg_58_58_struct_000081_spg58_relaxed.cif,0.00044432655,-0.9656291496690677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4Sm2Y2Ir_gen_output0_spg_58_58_struct_000081_spg58_relaxed.cif,-0.1822756,Nd4Sm2Y2Ir_gen_output0_spg_58_58_struct_000081_spg58,3.111111111111111,3.6951753662924203
CrystalFormer-alex20,formula_NaMnIn_gen_output0_spg_107_107_struct_000296_spg107_relaxed.cif,-0.002182562,-0.0992703028018989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnIn_gen_output0_spg_107_107_struct_000296_spg107_relaxed.cif,0.21112117,NaMnIn_gen_output0_spg_107_107_struct_000296_spg107,6.666666666666667,3.7712361663282534
CrystalFormer-alex20,formula_NaLiEuTe4Pb_gen_output1_spg_82_82_struct_000091_spg82_relaxed.cif,0.99726236,-0.0439754405433564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiEuTe4Pb_gen_output1_spg_82_82_struct_000091_spg82_relaxed.cif,-1.1891637,NaLiEuTe4Pb_gen_output1_spg_82_82_struct_000091_spg82,3.0,1.0
CrystalFormer-alex20,formula_NaTmTcS6_gen_output0_spg_7_7_struct_000089_spg7_relaxed.cif,1.0016199,-0.1416524759923945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTmTcS6_gen_output0_spg_7_7_struct_000089_spg7_relaxed.cif,-1.2729343,NaTmTcS6_gen_output0_spg_7_7_struct_000089_spg7,2.2222222222222223,1.8121673811444545
CrystalFormer-alex20,formula_NaCo4(AuO4)3_gen_output1_spg_204_204_struct_000056_spg204_relaxed.cif,-0.00065115094,-4.493367677146035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCo4(AuO4)3_gen_output1_spg_204_204_struct_000056_spg204_relaxed.cif,-1.000458,NaCo4(AuO4)3_gen_output1_spg_204_204_struct_000056_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_NaZnInCl6_gen_output0_spg_163_163_struct_000057_spg163_relaxed.cif,1.0000365,-2.292204911976274e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZnInCl6_gen_output0_spg_163_163_struct_000057_spg163_relaxed.cif,-1.6194214,NaZnInCl6_gen_output0_spg_163_163_struct_000057_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Nd2Sm3_gen_output0_spg_83_83_struct_000000_spg83_relaxed.cif,-0.00056276843,-0.3170186149528465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Sm3_gen_output0_spg_83_83_struct_000000_spg83_relaxed.cif,0.015917495,Nd2Sm3_gen_output0_spg_83_83_struct_000000_spg83,12.0,0.0
CrystalFormer-alex20,formula_Na2Sr4Rh_gen_output11_spg_12_12_struct_000067_spg12_relaxed.cif,-0.00019676611,-4.356655441592329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2Sr4Rh_gen_output11_spg_12_12_struct_000067_spg12_relaxed.cif,-0.13180886,Na2Sr4Rh_gen_output11_spg_12_12_struct_000067_spg12,2.0,1.6903085094570331
CrystalFormer-alex20,formula_NaHo2Mg_gen_output39_spg_225_225_struct_000084_spg225_relaxed.cif,-0.00046386197,-9.481713798324817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHo2Mg_gen_output39_spg_225_225_struct_000084_spg225_relaxed.cif,0.31461036,NaHo2Mg_gen_output39_spg_225_225_struct_000084_spg225,8.0,0.0
CrystalFormer-alex20,formula_NaCaCeCl6_gen_output0_spg_163_163_struct_000019_spg163_relaxed.cif,1.0010504,-1.718777529672344e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaCeCl6_gen_output0_spg_163_163_struct_000019_spg163_relaxed.cif,-2.5866084,NaCaCeCl6_gen_output0_spg_163_163_struct_000019_spg163,4.0,1.4142135623730951
CrystalFormer-alex20,formula_NaNpSe3_gen_output0_spg_36_36_struct_000087_spg36_relaxed.cif,-0.00097268075,-2.323538132037966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNpSe3_gen_output0_spg_36_36_struct_000087_spg36_relaxed.cif,-1.2259141,NaNpSe3_gen_output0_spg_36_36_struct_000087_spg36,4.4,1.6248076809271923
CrystalFormer-alex20,formula_NaAc2Sn4Rh3_gen_output0_spg_115_115_struct_000231_spg115_relaxed.cif,-0.0001081489,-0.0513377900500024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAc2Sn4Rh3_gen_output0_spg_115_115_struct_000231_spg115_relaxed.cif,-0.6711025,NaAc2Sn4Rh3_gen_output0_spg_115_115_struct_000231_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_NaCu3Ag4F12_gen_output0_spg_204_204_struct_000083_spg204_relaxed.cif,0.00017242879,-2.6816971494023005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCu3Ag4F12_gen_output0_spg_204_204_struct_000083_spg204_relaxed.cif,-1.6814009,NaCu3Ag4F12_gen_output0_spg_204_204_struct_000083_spg204,3.0,2.898275349237888
CrystalFormer-alex20,formula_NaTl2Hg3_gen_output0_spg_26_26_struct_000081_spg26_relaxed.cif,-0.002250135,-0.2488398908137422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTl2Hg3_gen_output0_spg_26_26_struct_000081_spg26_relaxed.cif,-0.09681955,NaTl2Hg3_gen_output0_spg_26_26_struct_000081_spg26,9.166666666666666,1.674979270186815
CrystalFormer-alex20,formula_NaFeSb2_gen_output0_spg_160_160_struct_000058_spg160_relaxed.cif,0.0008301027,-0.1633527724560702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaFeSb2_gen_output0_spg_160_160_struct_000058_spg160_relaxed.cif,-0.26502967,NaFeSb2_gen_output0_spg_160_160_struct_000058_spg160,4.75,1.7853571071357126
CrystalFormer-alex20,formula_Nd2Gd(TmAs)3_gen_output0_spg_46_46_struct_000004_spg46_relaxed.cif,-0.0008350238,-8.519403470446836e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Gd(TmAs)3_gen_output0_spg_46_46_struct_000004_spg46_relaxed.cif,-1.0353402,Nd2Gd(TmAs)3_gen_output0_spg_46_46_struct_000004_spg46,6.666666666666667,2.054804667656326
CrystalFormer-alex20,formula_NaCdIn2_gen_output0_spg_99_99_struct_000088_spg99_relaxed.cif,-0.0016637594,-0.7913637493067612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCdIn2_gen_output0_spg_99_99_struct_000088_spg99_relaxed.cif,-0.11325432,NaCdIn2_gen_output0_spg_99_99_struct_000088_spg99,9.25,0.4330127018922193
CrystalFormer-alex20,formula_NaNiBr2Cl5_gen_output6_spg_1_1_struct_000054_spg1_relaxed.cif,1.0004694,-1.6990052604991113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNiBr2Cl5_gen_output6_spg_1_1_struct_000054_spg1_relaxed.cif,-1.0272712,NaNiBr2Cl5_gen_output6_spg_1_1_struct_000054_spg1,1.8888888888888888,1.6629588385661962
CrystalFormer-alex20,formula_NaThPt10_gen_output0_spg_47_47_struct_000037_spg47_relaxed.cif,-0.0025673173,-0.4657900617567005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaThPt10_gen_output0_spg_47_47_struct_000037_spg47_relaxed.cif,-0.49778882,NaThPt10_gen_output0_spg_47_47_struct_000037_spg47,7.0,1.0
CrystalFormer-alex20,formula_NaGePO4_gen_output1_spg_82_82_struct_000053_spg82_relaxed.cif,0.99576306,-3.5676758540322577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaGePO4_gen_output1_spg_82_82_struct_000053_spg82_relaxed.cif,-2.3359268,NaGePO4_gen_output1_spg_82_82_struct_000053_spg82,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_Na3Tl4Cd_gen_output0_spg_6_6_struct_000080_spg6_relaxed.cif,-0.0015227273,-0.253689132690153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3Tl4Cd_gen_output0_spg_6_6_struct_000080_spg6_relaxed.cif,-0.1057782,Na3Tl4Cd_gen_output0_spg_6_6_struct_000080_spg6,11.75,0.6614378277661477
CrystalFormer-alex20,formula_NaAc2Pb_gen_output42_spg_225_225_struct_000074_spg225_relaxed.cif,-0.0004183948,-0.223323385629454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAc2Pb_gen_output42_spg_225_225_struct_000074_spg225_relaxed.cif,-0.2856787,NaAc2Pb_gen_output42_spg_225_225_struct_000074_spg225,8.0,0.0
CrystalFormer-alex20,formula_NaAgSnIF6_gen_output6_spg_1_1_struct_000052_spg1_relaxed.cif,1.0005335,-1.08182149006552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAgSnIF6_gen_output6_spg_1_1_struct_000052_spg1_relaxed.cif,-2.067408,NaAgSnIF6_gen_output6_spg_1_1_struct_000052_spg1,1.9,1.044030650891055
CrystalFormer-alex20,formula_Nd4InSb2_gen_output0_spg_24_24_struct_000002_spg24_relaxed.cif,0.0005043,-1.6097928365750704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4InSb2_gen_output0_spg_24_24_struct_000002_spg24_relaxed.cif,-0.90236545,Nd4InSb2_gen_output0_spg_24_24_struct_000002_spg24,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_NaPt_gen_output8_spg_63_63_struct_000063_spg63_relaxed.cif,-0.0031790584,-0.3607185896419129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPt_gen_output8_spg_63_63_struct_000063_spg63_relaxed.cif,-0.34274176,NaPt_gen_output8_spg_63_63_struct_000063_spg63,4.5,2.5
CrystalFormer-alex20,formula_NaCaAcMg_gen_output1_spg_99_99_struct_000027_spg99_relaxed.cif,-0.0011917762,-0.0095878702009632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaAcMg_gen_output1_spg_99_99_struct_000027_spg99_relaxed.cif,-0.004534602,NaCaAcMg_gen_output1_spg_99_99_struct_000027_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_Nd(YSi3)2_gen_output4_spg_191_191_struct_000004_spg191_relaxed.cif,-0.00024332106,-0.7942020592309474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd(YSi3)2_gen_output4_spg_191_191_struct_000004_spg191_relaxed.cif,-0.60421646,Nd(YSi3)2_gen_output4_spg_191_191_struct_000004_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_NaY3Te4_gen_output0_spg_13_13_struct_000040_spg13_relaxed.cif,0.9988986,-9.405182075935581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaY3Te4_gen_output0_spg_13_13_struct_000040_spg13_relaxed.cif,-1.5347494,NaY3Te4_gen_output0_spg_13_13_struct_000040_spg13,6.0,0.0
CrystalFormer-alex20,formula_Nd2ScCuSe5_gen_output1_spg_36_36_struct_000000_spg36_relaxed.cif,1.0008332,-0.0271523407045418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2ScCuSe5_gen_output1_spg_36_36_struct_000000_spg36_relaxed.cif,-1.76921,Nd2ScCuSe5_gen_output1_spg_36_36_struct_000000_spg36,4.111111111111111,2.643417167415626
CrystalFormer-alex20,formula_NaS3_gen_output0_spg_34_34_struct_000001_spg34_relaxed.cif,0.99926853,-1.028612774039483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaS3_gen_output0_spg_34_34_struct_000001_spg34_relaxed.cif,-0.82208693,NaS3_gen_output0_spg_34_34_struct_000001_spg34,2.5,2.0615528128088303
CrystalFormer-alex20,formula_NaMnInF6_gen_output2_spg_5_5_struct_000023_spg5_relaxed.cif,1.0006922,-0.0709102241415225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnInF6_gen_output2_spg_5_5_struct_000023_spg5_relaxed.cif,-2.9536266,NaMnInF6_gen_output2_spg_5_5_struct_000023_spg5,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_NaMnHg2_gen_output0_spg_26_26_struct_000092_spg26_relaxed.cif,-0.0023726784,3.939473318884289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnHg2_gen_output0_spg_26_26_struct_000092_spg26_relaxed.cif,-0.013411954,NaMnHg2_gen_output0_spg_26_26_struct_000092_spg26,10.0,0.0
CrystalFormer-alex20,formula_Nd2Sm5Dy_gen_output0_spg_55_55_struct_000000_spg55_relaxed.cif,-0.00065243617,-0.2640045874767946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Sm5Dy_gen_output0_spg_55_55_struct_000000_spg55_relaxed.cif,0.018039376,Nd2Sm5Dy_gen_output0_spg_55_55_struct_000000_spg55,12.0,0.0
CrystalFormer-alex20,formula_NaCo2F6_gen_output5_spg_15_15_struct_000081_spg15_relaxed.cif,1.0008278,-1.0330501059597994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCo2F6_gen_output5_spg_15_15_struct_000081_spg15_relaxed.cif,-2.2776337,NaCo2F6_gen_output5_spg_15_15_struct_000081_spg15,2.0,1.0540925533894598
CrystalFormer-alex20,formula_NaCd6Pd_gen_output3_spg_38_38_struct_000042_spg38_relaxed.cif,-0.0012159608,-0.2241801365011907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCd6Pd_gen_output3_spg_38_38_struct_000042_spg38_relaxed.cif,-0.15708356,NaCd6Pd_gen_output3_spg_38_38_struct_000042_spg38,12.0,0.0
CrystalFormer-alex20,formula_NaSiPt_gen_output0_spg_198_198_struct_000108_spg198_relaxed.cif,-0.0003219135,-0.0232829152119501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSiPt_gen_output0_spg_198_198_struct_000108_spg198_relaxed.cif,-0.51405036,NaSiPt_gen_output0_spg_198_198_struct_000108_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_NaCd3Hg2_gen_output5_spg_166_166_struct_000099_spg166_relaxed.cif,-0.0012108162,-0.7054605622337924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCd3Hg2_gen_output5_spg_166_166_struct_000099_spg166_relaxed.cif,-0.10849188,NaCd3Hg2_gen_output5_spg_166_166_struct_000099_spg166,5.5,3.593976442141304
CrystalFormer-alex20,formula_Nd4Pb3Au_gen_output1_spg_25_25_struct_000018_spg25_relaxed.cif,0.00021332875,-0.6105356005444769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4Pb3Au_gen_output1_spg_25_25_struct_000018_spg25_relaxed.cif,-0.6335024,Nd4Pb3Au_gen_output1_spg_25_25_struct_000018_spg25,6.75,1.1989578808281798
CrystalFormer-alex20,formula_NaTaI4_gen_output6_spg_2_2_struct_000089_spg2_relaxed.cif,0.9989351,-8.779578166639307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTaI4_gen_output6_spg_2_2_struct_000089_spg2_relaxed.cif,-0.89393735,NaTaI4_gen_output6_spg_2_2_struct_000089_spg2,3.0,1.9148542155126762
CrystalFormer-alex20,formula_NaLiMgCl5_gen_output6_spg_1_1_struct_000026_spg1_relaxed.cif,0.9989556,-4.816458175990027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiMgCl5_gen_output6_spg_1_1_struct_000026_spg1_relaxed.cif,-1.8514215,NaLiMgCl5_gen_output6_spg_1_1_struct_000026_spg1,2.875,1.165922381636102
CrystalFormer-alex20,formula_NaIn_gen_output1_spg_186_186_struct_000096_spg186_relaxed.cif,0.9951649,-49.2175319620242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaIn_gen_output1_spg_186_186_struct_000096_spg186_relaxed.cif,0.87872756,NaIn_gen_output1_spg_186_186_struct_000096_spg186,2.0,0.0
CrystalFormer-alex20,formula_NaBrF4_gen_output0_spg_41_41_struct_000016_spg41_relaxed.cif,0.9989673,-0.0424425537887437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaBrF4_gen_output0_spg_41_41_struct_000016_spg41_relaxed.cif,-1.8711092,NaBrF4_gen_output0_spg_41_41_struct_000016_spg41,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_NaZnPS4_gen_output1_spg_82_82_struct_000060_spg82_relaxed.cif,0.9984418,-0.7888430046010564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZnPS4_gen_output1_spg_82_82_struct_000060_spg82_relaxed.cif,-0.94691527,NaZnPS4_gen_output1_spg_82_82_struct_000060_spg82,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_NaPr2US6_gen_output0_spg_146_146_struct_000105_spg146_relaxed.cif,0.9992056,-0.1071505172671129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPr2US6_gen_output0_spg_146_146_struct_000105_spg146_relaxed.cif,-1.9035314,NaPr2US6_gen_output0_spg_146_146_struct_000105_spg146,4.2,1.4696938456699067
CrystalFormer-alex20,formula_Na4YTh3Te8_gen_output1_spg_166_166_struct_000065_spg166_relaxed.cif,0.9992726,-9.89461734542022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4YTh3Te8_gen_output1_spg_166_166_struct_000065_spg166_relaxed.cif,-1.4312538,Na4YTh3Te8_gen_output1_spg_166_166_struct_000065_spg166,6.0,0.0
CrystalFormer-alex20,formula_NaSr6CeOs_gen_output0_spg_59_59_struct_000065_spg59_relaxed.cif,-0.00032576174,-0.0298267106367018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSr6CeOs_gen_output0_spg_59_59_struct_000065_spg59_relaxed.cif,0.5466962,NaSr6CeOs_gen_output0_spg_59_59_struct_000065_spg59,2.3333333333333335,2.0548046676563256
CrystalFormer-alex20,formula_NbFe(SeS2)2_gen_output0_spg_7_7_struct_000063_spg7_relaxed.cif,0.9980234,-0.0948703966216083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NbFe(SeS2)2_gen_output0_spg_7_7_struct_000063_spg7_relaxed.cif,-0.85559,NbFe(SeS2)2_gen_output0_spg_7_7_struct_000063_spg7,3.0,1.5
CrystalFormer-alex20,formula_NaPd6Pt_gen_output0_spg_174_174_struct_000040_spg174_relaxed.cif,-0.0017549321,-0.5192021912417677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPd6Pt_gen_output0_spg_174_174_struct_000040_spg174_relaxed.cif,-0.05927743,NaPd6Pt_gen_output0_spg_174_174_struct_000040_spg174,10.25,0.4330127018922193
CrystalFormer-alex20,formula_Nd2Zn2Ir3_gen_output16_spg_12_12_struct_000056_spg12_relaxed.cif,0.00068645924,-1.274034148711945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Zn2Ir3_gen_output16_spg_12_12_struct_000056_spg12_relaxed.cif,-0.6067103,Nd2Zn2Ir3_gen_output16_spg_12_12_struct_000056_spg12,6.0,1.3093073414159542
CrystalFormer-alex20,formula_NaTl12In7_gen_output1_spg_148_148_struct_000042_spg148_relaxed.cif,-0.00037703663,-8.9641877817617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTl12In7_gen_output1_spg_148_148_struct_000042_spg148_relaxed.cif,-0.0014240146,NaTl12In7_gen_output1_spg_148_148_struct_000042_spg148,9.0,3.286335345030997
CrystalFormer-alex20,formula_Na3MnIn_gen_output6_spg_221_221_struct_000096_spg221_relaxed.cif,-0.0025644451,-2.0625680540746125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3MnIn_gen_output6_spg_221_221_struct_000096_spg221_relaxed.cif,0.56021273,Na3MnIn_gen_output6_spg_221_221_struct_000096_spg221,7.466666666666667,0.498887651569859
CrystalFormer-alex20,formula_NaThGa6F8_gen_output0_spg_200_200_struct_000123_spg200_relaxed.cif,-0.0011979155,-1.8635449385440657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaThGa6F8_gen_output0_spg_200_200_struct_000123_spg200_relaxed.cif,-2.2563214,NaThGa6F8_gen_output0_spg_200_200_struct_000123_spg200,5.25,3.929058411375428
CrystalFormer-alex20,formula_NaNd5Pb3_gen_output0_spg_193_193_struct_000115_spg193_relaxed.cif,-0.00084315985,5.1999513586897664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNd5Pb3_gen_output0_spg_193_193_struct_000115_spg193_relaxed.cif,-0.4707395,NaNd5Pb3_gen_output0_spg_193_193_struct_000115_spg193,6.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_Na3Np(TlSe3)2_gen_output15_spg_12_12_struct_000039_spg12_relaxed.cif,0.9996754,-1.0913229014336422e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3Np(TlSe3)2_gen_output15_spg_12_12_struct_000039_spg12_relaxed.cif,-1.1765882,Na3Np(TlSe3)2_gen_output15_spg_12_12_struct_000039_spg12,4.0,1.8708286933869707
CrystalFormer-alex20,formula_NaLiLaTbTe4_gen_output0_spg_10_10_struct_000057_spg10_relaxed.cif,0.99826884,-2.873239302741633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiLaTbTe4_gen_output0_spg_10_10_struct_000057_spg10_relaxed.cif,-1.5266186,NaLiLaTbTe4_gen_output0_spg_10_10_struct_000057_spg10,6.0,0.0
CrystalFormer-alex20,formula_NaTmCuTe3_gen_output4_spg_11_11_struct_000001_spg11_relaxed.cif,0.99998474,-5.963575188463192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTmCuTe3_gen_output4_spg_11_11_struct_000001_spg11_relaxed.cif,-1.0275894,NaTmCuTe3_gen_output4_spg_11_11_struct_000001_spg11,4.5,1.8929694486000912
CrystalFormer-alex20,formula_NaPtF3_gen_output2_spg_227_227_struct_000081_spg227_relaxed.cif,-0.00029750168,-1.3267157438201145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPtF3_gen_output2_spg_227_227_struct_000081_spg227_relaxed.cif,-1.9785087,NaPtF3_gen_output2_spg_227_227_struct_000081_spg227,3.6,1.9595917942265428
CrystalFormer-alex20,formula_Nd2Sn3Ir4Pb_gen_output0_spg_115_115_struct_000293_spg115_relaxed.cif,0.00074586645,-0.934168282657764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Sn3Ir4Pb_gen_output0_spg_115_115_struct_000293_spg115_relaxed.cif,-0.5299614,Nd2Sn3Ir4Pb_gen_output0_spg_115_115_struct_000293_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Na3ZnAs2_gen_output0_spg_72_72_struct_000054_spg72_relaxed.cif,0.9959502,1.5127583602866698e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3ZnAs2_gen_output0_spg_72_72_struct_000054_spg72_relaxed.cif,-0.4413197,Na3ZnAs2_gen_output0_spg_72_72_struct_000054_spg72,3.6666666666666665,1.3743685418725535
CrystalFormer-alex20,formula_Nd2Ga3Co_gen_output0_spg_69_69_struct_000024_spg69_relaxed.cif,-0.0006695762,-2.085485404133568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Ga3Co_gen_output0_spg_69_69_struct_000024_spg69_relaxed.cif,-0.564082,Nd2Ga3Co_gen_output0_spg_69_69_struct_000024_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_Nd4GaSeI2_gen_output2_spg_10_10_struct_000022_spg10_relaxed.cif,-0.00048669428,-4.849948385004724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4GaSeI2_gen_output2_spg_10_10_struct_000022_spg10_relaxed.cif,-1.3419927,Nd4GaSeI2_gen_output2_spg_10_10_struct_000022_spg10,4.5,1.5
CrystalFormer-alex20,formula_NaAl_gen_output0_spg_19_19_struct_000081_spg19_relaxed.cif,-0.0016323924,-2.560908977751159e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAl_gen_output0_spg_19_19_struct_000081_spg19_relaxed.cif,0.24877495,NaAl_gen_output0_spg_19_19_struct_000081_spg19,8.0,0.0
CrystalFormer-alex20,formula_Nd2SmDyEr2_gen_output0_spg_58_58_struct_000003_spg58_relaxed.cif,-0.00054074824,2.641825703348673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2SmDyEr2_gen_output0_spg_58_58_struct_000003_spg58_relaxed.cif,0.05595179,Nd2SmDyEr2_gen_output0_spg_58_58_struct_000003_spg58,8.0,2.160246899469287
CrystalFormer-alex20,formula_NaTi(AgO2)2_gen_output0_spg_121_121_struct_000040_spg121_relaxed.cif,0.99631953,-0.071009870095328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTi(AgO2)2_gen_output0_spg_121_121_struct_000040_spg121_relaxed.cif,-1.7953212,NaTi(AgO2)2_gen_output0_spg_121_121_struct_000040_spg121,2.5,1.5
CrystalFormer-alex20,formula_Na2TlCl3_gen_output0_spg_157_157_struct_000002_spg157_relaxed.cif,0.9985497,-0.0540792408009245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2TlCl3_gen_output0_spg_157_157_struct_000002_spg157_relaxed.cif,-1.6875488,Na2TlCl3_gen_output0_spg_157_157_struct_000002_spg157,2.5,0.5
CrystalFormer-alex20,formula_NaTcS6_gen_output1_spg_7_7_struct_000033_spg7_relaxed.cif,1.0018257,-0.0459010471009717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTcS6_gen_output1_spg_7_7_struct_000033_spg7_relaxed.cif,-0.76078403,NaTcS6_gen_output1_spg_7_7_struct_000033_spg7,2.25,1.0897247358851685
CrystalFormer-alex20,formula_Na3S4_gen_output0_spg_220_220_struct_000083_spg220_relaxed.cif,-0.0012240559,-5.65662061794442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3S4_gen_output0_spg_220_220_struct_000083_spg220_relaxed.cif,-0.4772813,Na3S4_gen_output0_spg_220_220_struct_000083_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Na3YF6_gen_output6_spg_14_14_struct_000032_spg14_relaxed.cif,1.0013907,-0.9021135090537012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3YF6_gen_output6_spg_14_14_struct_000032_spg14_relaxed.cif,-3.605874,Na3YF6_gen_output6_spg_14_14_struct_000032_spg14,3.6,0.9165151389911681
CrystalFormer-alex20,formula_Nd3TmSb4_gen_output0_spg_13_13_struct_000005_spg13_relaxed.cif,0.0003834851,8.864909707909444e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3TmSb4_gen_output0_spg_13_13_struct_000005_spg13_relaxed.cif,-1.250108,Nd3TmSb4_gen_output0_spg_13_13_struct_000005_spg13,6.0,0.0
CrystalFormer-alex20,formula_NaCd8CuNiAg2Hg_gen_output0_spg_1_1_struct_000192_spg1_relaxed.cif,-0.0012998581,-0.4344290371876215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCd8CuNiAg2Hg_gen_output0_spg_1_1_struct_000192_spg1_relaxed.cif,-0.033953622,NaCd8CuNiAg2Hg_gen_output0_spg_1_1_struct_000192_spg1,5.785714285714286,2.5961116921980354
CrystalFormer-alex20,formula_Nd2ScZn3Pt4_gen_output1_spg_115_115_struct_000059_spg115_relaxed.cif,-0.0009864718,-0.017070827093866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2ScZn3Pt4_gen_output1_spg_115_115_struct_000059_spg115_relaxed.cif,-0.9051142,Nd2ScZn3Pt4_gen_output1_spg_115_115_struct_000059_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_NaPrEuIn_gen_output0_spg_216_216_struct_000049_spg216_relaxed.cif,-0.0011459179,8.241571608827358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPrEuIn_gen_output0_spg_216_216_struct_000049_spg216_relaxed.cif,-0.22554292,NaPrEuIn_gen_output0_spg_216_216_struct_000049_spg216,8.0,0.0
CrystalFormer-alex20,formula_NaZn3(NO3)4_gen_output1_spg_155_155_struct_000017_spg155_relaxed.cif,0.9991305,-12.307967284747916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZn3(NO3)4_gen_output1_spg_155_155_struct_000017_spg155_relaxed.cif,-1.268822,NaZn3(NO3)4_gen_output1_spg_155_155_struct_000017_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_NaIn2_gen_output2_spg_227_227_struct_000076_spg227_relaxed.cif,-0.0031213872,-0.5263559066672211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaIn2_gen_output2_spg_227_227_struct_000076_spg227_relaxed.cif,-0.09082293,NaIn2_gen_output2_spg_227_227_struct_000076_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Nd4TeSe3_gen_output0_spg_13_13_struct_000116_spg13_relaxed.cif,0.00025336444,-9.326512200468532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4TeSe3_gen_output0_spg_13_13_struct_000116_spg13_relaxed.cif,-1.9534717,Nd4TeSe3_gen_output0_spg_13_13_struct_000116_spg13,6.0,0.0
CrystalFormer-alex20,formula_NaWF5_gen_output5_spg_71_71_struct_000083_spg71_relaxed.cif,1.0023966,-2.1981034266245354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaWF5_gen_output5_spg_71_71_struct_000083_spg71_relaxed.cif,-2.8904057,NaWF5_gen_output5_spg_71_71_struct_000083_spg71,2.0,1.6903085094570331
CrystalFormer-alex20,formula_NaLi(NiCl3)2_gen_output7_spg_15_15_struct_000002_spg15_relaxed.cif,1.0021006,-2.139450287561789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLi(NiCl3)2_gen_output7_spg_15_15_struct_000002_spg15_relaxed.cif,-1.4203634,NaLi(NiCl3)2_gen_output7_spg_15_15_struct_000002_spg15,3.0,1.3416407864998738
CrystalFormer-alex20,formula_NaZn2InCl8_gen_output0_spg_147_147_struct_000086_spg147_relaxed.cif,0.99711585,-3.1256378858331724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZn2InCl8_gen_output0_spg_147_147_struct_000086_spg147_relaxed.cif,-1.5859236,NaZn2InCl8_gen_output0_spg_147_147_struct_000086_spg147,3.3333333333333335,2.9533408577782247
CrystalFormer-alex20,formula_Nd4MgZn12_gen_output0_spg_229_229_struct_000056_spg229_relaxed.cif,-0.001588203,5.782100964702106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4MgZn12_gen_output0_spg_229_229_struct_000056_spg229_relaxed.cif,-0.34510666,Nd4MgZn12_gen_output0_spg_229_229_struct_000056_spg229,6.0,3.3606722016672235
CrystalFormer-alex20,formula_NaLiAgI5_gen_output0_spg_7_7_struct_000033_spg7_relaxed.cif,0.9986017,-0.342030467614774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiAgI5_gen_output0_spg_7_7_struct_000033_spg7_relaxed.cif,-0.8257735,NaLiAgI5_gen_output0_spg_7_7_struct_000033_spg7,3.125,0.7806247497997998
CrystalFormer-alex20,formula_NaPr(TmS2)2_gen_output0_spg_10_10_struct_000272_spg10_relaxed.cif,-0.00069980696,-1.2962637064824685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPr(TmS2)2_gen_output0_spg_10_10_struct_000272_spg10_relaxed.cif,-2.1649413,NaPr(TmS2)2_gen_output0_spg_10_10_struct_000272_spg10,6.0,0.0
CrystalFormer-alex20,formula_NaMn3(BO3)4_gen_output0_spg_155_155_struct_000029_spg155_relaxed.cif,1.0009557,-10.348476079400236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMn3(BO3)4_gen_output0_spg_155_155_struct_000029_spg155_relaxed.cif,-2.3350916,NaMn3(BO3)4_gen_output0_spg_155_155_struct_000029_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_NaMoPS5_gen_output1_spg_7_7_struct_000038_spg7_relaxed.cif,0.9994259,-0.8060783647119762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMoPS5_gen_output1_spg_7_7_struct_000038_spg7_relaxed.cif,-0.97073877,NaMoPS5_gen_output1_spg_7_7_struct_000038_spg7,2.125,1.4523687548277813
CrystalFormer-alex20,formula_NaNpF6_gen_output33_spg_225_225_struct_000034_spg225_relaxed.cif,1.0012869,-8.132663199082937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNpF6_gen_output33_spg_225_225_struct_000034_spg225_relaxed.cif,-3.5818927,NaNpF6_gen_output33_spg_225_225_struct_000034_spg225,2.25,2.165063509461097
CrystalFormer-alex20,formula_Nb3GaIr3_gen_output0_spg_176_176_struct_000060_spg176_relaxed.cif,0.00093984976,-1.0554713581926977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb3GaIr3_gen_output0_spg_176_176_struct_000060_spg176_relaxed.cif,-0.53279245,Nb3GaIr3_gen_output0_spg_176_176_struct_000060_spg176,9.428571428571429,2.1285234893930487
CrystalFormer-alex20,formula_Na2ThF6_gen_output0_spg_162_162_struct_000079_spg162_relaxed.cif,0.9980433,-2.0996068598653414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2ThF6_gen_output0_spg_162_162_struct_000079_spg162_relaxed.cif,-3.867759,Na2ThF6_gen_output0_spg_162_162_struct_000079_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_NaLiAg2I7_gen_output5_spg_1_1_struct_000072_spg1_relaxed.cif,1.0005033,-0.0608805179222402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiAg2I7_gen_output5_spg_1_1_struct_000072_spg1_relaxed.cif,-0.7219833,NaLiAg2I7_gen_output5_spg_1_1_struct_000072_spg1,2.727272727272727,0.8624393618641034
CrystalFormer-alex20,formula_Nb6CrIr_gen_output0_spg_200_200_struct_000022_spg200_relaxed.cif,0.0020515583,-1.1651328772624565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb6CrIr_gen_output0_spg_200_200_struct_000022_spg200_relaxed.cif,-0.21794248,Nb6CrIr_gen_output0_spg_200_200_struct_000022_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Nd3Ga8Pb_gen_output0_spg_156_156_struct_000016_spg156_relaxed.cif,0.00011052191,-0.0283078949932266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Ga8Pb_gen_output0_spg_156_156_struct_000016_spg156_relaxed.cif,-0.5155019,Nd3Ga8Pb_gen_output0_spg_156_156_struct_000016_spg156,8.583333333333334,4.2906552206186666
CrystalFormer-alex20,formula_NaMgF2_gen_output0_spg_84_84_struct_000004_spg84_relaxed.cif,1.0001868,-0.4995478258767366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMgF2_gen_output0_spg_84_84_struct_000004_spg84_relaxed.cif,-2.9425886,NaMgF2_gen_output0_spg_84_84_struct_000004_spg84,2.5,0.8660254037844386
CrystalFormer-alex20,formula_NaZnGaI3_gen_output0_spg_12_12_struct_000196_spg12_relaxed.cif,0.9950602,-0.6587081972815576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZnGaI3_gen_output0_spg_12_12_struct_000196_spg12_relaxed.cif,-0.90650284,NaZnGaI3_gen_output0_spg_12_12_struct_000196_spg12,2.6666666666666665,0.7453559924999298
CrystalFormer-alex20,formula_Nd3Sc4_gen_output0_spg_176_176_struct_000121_spg176_relaxed.cif,-0.0008770004,-0.3500129050387153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Sc4_gen_output0_spg_176_176_struct_000121_spg176_relaxed.cif,0.020403832,Nd3Sc4_gen_output0_spg_176_176_struct_000121_spg176,9.428571428571429,1.3997084244475304
CrystalFormer-alex20,formula_Na3(CeAu2)2_gen_output0_spg_64_64_struct_000080_spg64_relaxed.cif,-0.00093316287,-0.319526771482874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3(CeAu2)2_gen_output0_spg_64_64_struct_000080_spg64_relaxed.cif,-0.43506283,Na3(CeAu2)2_gen_output0_spg_64_64_struct_000080_spg64,5.777777777777778,0.7856742013183862
CrystalFormer-alex20,formula_Na4PrI5_gen_output0_spg_87_87_struct_000052_spg87_relaxed.cif,0.9980737,-7.9794993774551e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4PrI5_gen_output0_spg_87_87_struct_000052_spg87_relaxed.cif,-1.3803511,Na4PrI5_gen_output0_spg_87_87_struct_000052_spg87,6.0,0.0
CrystalFormer-alex20,formula_Nb3Mo4W_gen_output0_spg_229_229_struct_000091_spg229_relaxed.cif,0.0003103204,1.574973635163027e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb3Mo4W_gen_output0_spg_229_229_struct_000091_spg229_relaxed.cif,-0.09496956,Nb3Mo4W_gen_output0_spg_229_229_struct_000091_spg229,8.0,0.0
CrystalFormer-alex20,formula_Nd4CdAu3_gen_output1_spg_25_25_struct_000005_spg25_relaxed.cif,0.00023464859,-0.0172739301373061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4CdAu3_gen_output1_spg_25_25_struct_000005_spg25_relaxed.cif,-0.6669915,Nd4CdAu3_gen_output1_spg_25_25_struct_000005_spg25,8.0,1.0
CrystalFormer-alex20,formula_NaLaPrHoS4_gen_output0_spg_74_74_struct_000037_spg74_relaxed.cif,-0.00044082105,-2.17142336076488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLaPrHoS4_gen_output0_spg_74_74_struct_000037_spg74_relaxed.cif,-2.2207365,NaLaPrHoS4_gen_output0_spg_74_74_struct_000037_spg74,6.0,0.0
CrystalFormer-alex20,formula_Nd2MgAs3Rh4_gen_output0_spg_115_115_struct_000211_spg115_relaxed.cif,-0.002107948,-1.0158637493635145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2MgAs3Rh4_gen_output0_spg_115_115_struct_000211_spg115_relaxed.cif,-0.915635,Nd2MgAs3Rh4_gen_output0_spg_115_115_struct_000211_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Na7Mn2_gen_output0_spg_72_72_struct_000099_spg72_relaxed.cif,-0.0015975051,-2.8466099001793927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na7Mn2_gen_output0_spg_72_72_struct_000099_spg72_relaxed.cif,0.43725672,Na7Mn2_gen_output0_spg_72_72_struct_000099_spg72,3.111111111111111,1.1967032904743342
CrystalFormer-alex20,formula_NaCaI3_gen_output2_spg_62_62_struct_000080_spg62_relaxed.cif,0.99957097,-1.048980030575274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaI3_gen_output2_spg_62_62_struct_000080_spg62_relaxed.cif,-1.2209703,NaCaI3_gen_output2_spg_62_62_struct_000080_spg62,1.4,0.8
CrystalFormer-alex20,formula_NbFeSe4_gen_output1_spg_9_9_struct_000018_spg9_relaxed.cif,0.0015091076,-0.0506517901477372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NbFeSe4_gen_output1_spg_9_9_struct_000018_spg9_relaxed.cif,-0.43352824,NbFeSe4_gen_output1_spg_9_9_struct_000018_spg9,2.5,1.8929694486000912
CrystalFormer-alex20,formula_NaLi2UAg4I10Br3_gen_output0_spg_9_9_struct_000098_spg9_relaxed.cif,0.99908423,-0.11447772955657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLi2UAg4I10Br3_gen_output0_spg_9_9_struct_000098_spg9_relaxed.cif,-1.0177264,NaLi2UAg4I10Br3_gen_output0_spg_9_9_struct_000098_spg9,2.4761904761904763,1.096272803163937
CrystalFormer-alex20,formula_Na6Tl8Hg_gen_output1_spg_148_148_struct_000090_spg148_relaxed.cif,-0.0010939017,-7.55252834473124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na6Tl8Hg_gen_output1_spg_148_148_struct_000090_spg148_relaxed.cif,-0.11891796,Na6Tl8Hg_gen_output1_spg_148_148_struct_000090_spg148,6.133333333333334,1.7074997966487595
CrystalFormer-alex20,formula_Na3HgI5_gen_output0_spg_156_156_struct_000092_spg156_relaxed.cif,0.2719643,-3.636274938896832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3HgI5_gen_output0_spg_156_156_struct_000092_spg156_relaxed.cif,-0.8322996,Na3HgI5_gen_output0_spg_156_156_struct_000092_spg156,3.111111111111111,1.852592444503674
CrystalFormer-alex20,formula_Na4TlCl3_gen_output0_spg_13_13_struct_000055_spg13_relaxed.cif,0.006271459,-0.9931052856486426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4TlCl3_gen_output0_spg_13_13_struct_000055_spg13_relaxed.cif,-1.5947727,Na4TlCl3_gen_output0_spg_13_13_struct_000055_spg13,3.75,1.1989578808281798
CrystalFormer-alex20,formula_NaCd2Hg_gen_output1_spg_99_99_struct_000050_spg99_relaxed.cif,-0.0030099861,-0.5335373498618745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCd2Hg_gen_output1_spg_99_99_struct_000050_spg99_relaxed.cif,-0.17147487,NaCd2Hg_gen_output1_spg_99_99_struct_000050_spg99,9.75,0.4330127018922193
CrystalFormer-alex20,formula_Nd2Sm2YTm3_gen_output0_spg_58_58_struct_000019_spg58_relaxed.cif,-0.0002525039,-1.6439755978568618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Sm2YTm3_gen_output0_spg_58_58_struct_000019_spg58_relaxed.cif,0.11619452,Nd2Sm2YTm3_gen_output0_spg_58_58_struct_000019_spg58,7.25,0.82915619758885
CrystalFormer-alex20,formula_NaTl4_gen_output0_spg_72_72_struct_000039_spg72_relaxed.cif,-0.00021147355,-0.5725328935613258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTl4_gen_output0_spg_72_72_struct_000039_spg72_relaxed.cif,-0.03339535,NaTl4_gen_output0_spg_72_72_struct_000039_spg72,6.8,1.469693845669907
CrystalFormer-alex20,formula_Nd2Al_gen_output1_spg_26_26_struct_000004_spg26_relaxed.cif,0.00011032075,-0.0055099866218876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Al_gen_output1_spg_26_26_struct_000004_spg26_relaxed.cif,-0.22057885,Nd2Al_gen_output1_spg_26_26_struct_000004_spg26,7.0,2.449489742783178
CrystalFormer-alex20,formula_NaTaI4Br2OF_gen_output5_spg_8_8_struct_000068_spg8_relaxed.cif,0.9968035,-0.1980725975409519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTaI4Br2OF_gen_output5_spg_8_8_struct_000068_spg8_relaxed.cif,-1.583074,NaTaI4Br2OF_gen_output5_spg_8_8_struct_000068_spg8,1.2,0.4
CrystalFormer-alex20,formula_NaTiInF6_gen_output0_spg_143_143_struct_000032_spg143_relaxed.cif,0.99759924,-0.5236138312235934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTiInF6_gen_output0_spg_143_143_struct_000032_spg143_relaxed.cif,-3.2338893,NaTiInF6_gen_output0_spg_143_143_struct_000032_spg143,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_NaMnAgBr3_gen_output6_spg_1_1_struct_000018_spg1_relaxed.cif,0.99876606,-1.6175303009486328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnAgBr3_gen_output6_spg_1_1_struct_000018_spg1_relaxed.cif,-1.1106809,NaMnAgBr3_gen_output6_spg_1_1_struct_000018_spg1,2.6666666666666665,1.4907119849998598
CrystalFormer-alex20,formula_Nb6ZnFe_gen_output0_spg_200_200_struct_000076_spg200_relaxed.cif,0.0015755333,6.05174866193203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nb6ZnFe_gen_output0_spg_200_200_struct_000076_spg200_relaxed.cif,-0.059699148,Nb6ZnFe_gen_output0_spg_200_200_struct_000076_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_NaCeOsN2_gen_output7_spg_15_15_struct_000056_spg15_relaxed.cif,0.008363634,-0.522227075652495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCeOsN2_gen_output7_spg_15_15_struct_000056_spg15_relaxed.cif,-0.6337201,NaCeOsN2_gen_output7_spg_15_15_struct_000056_spg15,3.2,0.9797958971132713
CrystalFormer-alex20,formula_NaThCd10_gen_output0_spg_47_47_struct_000017_spg47_relaxed.cif,-0.0015635081,-1.4242089959383877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaThCd10_gen_output0_spg_47_47_struct_000017_spg47_relaxed.cif,-0.08954074,NaThCd10_gen_output0_spg_47_47_struct_000017_spg47,7.666666666666667,2.1343747458109497
CrystalFormer-alex20,formula_NaTh2Cu3_gen_output0_spg_69_69_struct_000045_spg69_relaxed.cif,0.0007181987,-1.3177927751137115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTh2Cu3_gen_output0_spg_69_69_struct_000045_spg69_relaxed.cif,-0.01744622,NaTh2Cu3_gen_output0_spg_69_69_struct_000045_spg69,6.5,4.958158260214505
CrystalFormer-alex20,formula_NaHo(PO4)2_gen_output0_spg_147_147_struct_000096_spg147_relaxed.cif,0.84429455,-1.7671177456104306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHo(PO4)2_gen_output0_spg_147_147_struct_000096_spg147_relaxed.cif,-2.7604814,NaHo(PO4)2_gen_output0_spg_147_147_struct_000096_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_NaNd(InCl3)2_gen_output0_spg_146_146_struct_000067_spg146_relaxed.cif,1.0008298,-0.0611078188371194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNd(InCl3)2_gen_output0_spg_146_146_struct_000067_spg146_relaxed.cif,-2.051496,NaNd(InCl3)2_gen_output0_spg_146_146_struct_000067_spg146,3.6,1.9595917942265426
CrystalFormer-alex20,formula_NaNpTl2F6_gen_output1_spg_59_59_struct_000004_spg59_relaxed.cif,1.0012064,-0.3348792423448133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNpTl2F6_gen_output1_spg_59_59_struct_000004_spg59_relaxed.cif,-2.9622543,NaNpTl2F6_gen_output1_spg_59_59_struct_000004_spg59,3.0,1.5491933384829668
CrystalFormer-alex20,formula_Na2TmTlPb2_gen_output0_spg_26_26_struct_000046_spg26_relaxed.cif,-0.0006088801,-5.293216900948474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2TmTlPb2_gen_output0_spg_26_26_struct_000046_spg26_relaxed.cif,-0.27434534,Na2TmTlPb2_gen_output0_spg_26_26_struct_000046_spg26,9.166666666666666,2.967415635794143
CrystalFormer-alex20,formula_Na5InI8_gen_output0_spg_82_82_struct_000039_spg82_relaxed.cif,0.9996016,-0.4462002039722711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na5InI8_gen_output0_spg_82_82_struct_000039_spg82_relaxed.cif,-1.2186891,Na5InI8_gen_output0_spg_82_82_struct_000039_spg82,3.142857142857143,1.355261854357877
CrystalFormer-alex20,formula_NaNd2HoTe4_gen_output0_spg_10_10_struct_000170_spg10_relaxed.cif,0.0041846707,-9.688155254573685e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNd2HoTe4_gen_output0_spg_10_10_struct_000170_spg10_relaxed.cif,-1.5667747,NaNd2HoTe4_gen_output0_spg_10_10_struct_000170_spg10,6.0,0.0
CrystalFormer-alex20,formula_Na2ZnCu2Pd5_gen_output1_spg_127_127_struct_000020_spg127_relaxed.cif,-0.0015596487,1.376000442810544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2ZnCu2Pd5_gen_output1_spg_127_127_struct_000020_spg127_relaxed.cif,-0.2577018,Na2ZnCu2Pd5_gen_output1_spg_127_127_struct_000020_spg127,5.6,1.6248076809271923
CrystalFormer-alex20,formula_NaTmCoF6_gen_output0_spg_163_163_struct_000097_spg163_relaxed.cif,1.0011355,-2.51436000857254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTmCoF6_gen_output0_spg_163_163_struct_000097_spg163_relaxed.cif,-3.4606447,NaTmCoF6_gen_output0_spg_163_163_struct_000097_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Nd3TlAg_gen_output7_spg_63_63_struct_000017_spg63_relaxed.cif,0.0014295354,5.3135626670430224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3TlAg_gen_output7_spg_63_63_struct_000017_spg63_relaxed.cif,-0.24957831,Nd3TlAg_gen_output7_spg_63_63_struct_000017_spg63,6.4,1.9595917942265426
CrystalFormer-alex20,formula_NaCoH2_gen_output0_spg_122_122_struct_000237_spg122_relaxed.cif,0.0017641112,-3.117068573586112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCoH2_gen_output0_spg_122_122_struct_000237_spg122_relaxed.cif,-0.0649456,NaCoH2_gen_output0_spg_122_122_struct_000237_spg122,3.0,1.0
CrystalFormer-alex20,formula_NaUSeO5_gen_output4_spg_15_15_struct_000038_spg15_relaxed.cif,0.99851024,-8.608802546240574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaUSeO5_gen_output4_spg_15_15_struct_000038_spg15_relaxed.cif,-2.5291345,NaUSeO5_gen_output4_spg_15_15_struct_000038_spg15,1.875,1.0532687216470449
CrystalFormer-alex20,formula_NaPtS6_gen_output0_spg_159_159_struct_000007_spg159_relaxed.cif,1.0025752,-1.6451778786611645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPtS6_gen_output0_spg_159_159_struct_000007_spg159_relaxed.cif,-0.7961333,NaPtS6_gen_output0_spg_159_159_struct_000007_spg159,2.25,2.165063509461097
CrystalFormer-alex20,formula_NaY(InI3)2_gen_output0_spg_146_146_struct_000107_spg146_relaxed.cif,0.99874926,-0.0464310515301335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaY(InI3)2_gen_output0_spg_146_146_struct_000107_spg146_relaxed.cif,-1.2689073,NaY(InI3)2_gen_output0_spg_146_146_struct_000107_spg146,3.3,2.2383029285599387
CrystalFormer-alex20,formula_NaS4_gen_output2_spg_4_4_struct_000013_spg4_relaxed.cif,0.99929523,-0.1418753701979558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaS4_gen_output2_spg_4_4_struct_000013_spg4_relaxed.cif,-0.7530979,NaS4_gen_output2_spg_4_4_struct_000013_spg4,2.4,1.8547236990991405
CrystalFormer-alex20,formula_NaEr4S5_gen_output1_spg_71_71_struct_000016_spg71_relaxed.cif,0.9966475,-1.5202474802961637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaEr4S5_gen_output1_spg_71_71_struct_000016_spg71_relaxed.cif,-2.184934,NaEr4S5_gen_output1_spg_71_71_struct_000016_spg71,6.0,0.0
CrystalFormer-alex20,formula_Nd4YSe5_gen_output0_spg_87_87_struct_000033_spg87_relaxed.cif,-0.000854671,-1.026861765402582e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4YSe5_gen_output0_spg_87_87_struct_000033_spg87_relaxed.cif,-2.0519013,Nd4YSe5_gen_output0_spg_87_87_struct_000033_spg87,6.0,0.0
CrystalFormer-alex20,formula_NaCaNbMoO4_gen_output0_spg_5_5_struct_000037_spg5_relaxed.cif,0.9970926,-0.0784876362624391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaNbMoO4_gen_output0_spg_5_5_struct_000037_spg5_relaxed.cif,-2.3131156,NaCaNbMoO4_gen_output0_spg_5_5_struct_000037_spg5,2.5,1.5
CrystalFormer-alex20,formula_Na3MnTe_gen_output1_spg_4_4_struct_000073_spg4_relaxed.cif,-0.0006741807,-0.0160289179838539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3MnTe_gen_output1_spg_4_4_struct_000073_spg4_relaxed.cif,-0.3035134,Na3MnTe_gen_output1_spg_4_4_struct_000073_spg4,5.0,1.4142135623730951
CrystalFormer-alex20,formula_Nd2Zn3Ag_gen_output0_spg_69_69_struct_000006_spg69_relaxed.cif,0.0009855404,-1.3736968216337535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Zn3Ag_gen_output0_spg_69_69_struct_000006_spg69_relaxed.cif,-0.35338497,Nd2Zn3Ag_gen_output0_spg_69_69_struct_000006_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_NaMnP_gen_output5_spg_62_62_struct_000093_spg62_relaxed.cif,-0.001419805,-1.2496929229996598e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMnP_gen_output5_spg_62_62_struct_000093_spg62_relaxed.cif,-0.18187489,NaMnP_gen_output5_spg_62_62_struct_000093_spg62,6.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_NaCaCrF6_gen_output0_spg_163_163_struct_000021_spg163_relaxed.cif,0.9983152,-3.347998529882096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaCrF6_gen_output0_spg_163_163_struct_000021_spg163_relaxed.cif,-3.44023,NaCaCrF6_gen_output0_spg_163_163_struct_000021_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_NbGaIr_gen_output0_spg_107_107_struct_000074_spg107_relaxed.cif,0.0011916161,-2.492062153397019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NbGaIr_gen_output0_spg_107_107_struct_000074_spg107_relaxed.cif,-0.5490957,NbGaIr_gen_output0_spg_107_107_struct_000074_spg107,9.333333333333334,1.8856180831641267
CrystalFormer-alex20,formula_Na3TmCl6_gen_output0_spg_146_146_struct_000058_spg146_relaxed.cif,1.00022,-0.0421740909540963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3TmCl6_gen_output0_spg_146_146_struct_000058_spg146_relaxed.cif,-2.3623524,Na3TmCl6_gen_output0_spg_146_146_struct_000058_spg146,3.9,1.7578395831246945
CrystalFormer-alex20,formula_NaAlInF6_gen_output0_spg_143_143_struct_000031_spg143_relaxed.cif,1.0025316,-8.51604555277574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAlInF6_gen_output0_spg_143_143_struct_000031_spg143_relaxed.cif,-3.3077147,NaAlInF6_gen_output0_spg_143_143_struct_000031_spg143,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Na2VFeSe4_gen_output1_spg_5_5_struct_000054_spg5_relaxed.cif,-0.0023320504,-0.0240908627764469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2VFeSe4_gen_output1_spg_5_5_struct_000054_spg5_relaxed.cif,-0.69719505,Na2VFeSe4_gen_output1_spg_5_5_struct_000054_spg5,3.0,1.0
CrystalFormer-alex20,formula_Na2ThCl6_gen_output2_spg_14_14_struct_000047_spg14_relaxed.cif,1.0008157,-0.1322307166627626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2ThCl6_gen_output2_spg_14_14_struct_000047_spg14_relaxed.cif,-2.4087546,Na2ThCl6_gen_output2_spg_14_14_struct_000047_spg14,4.0,1.4142135623730951
CrystalFormer-alex20,formula_NaMg(InTe2)2_gen_output0_spg_42_42_struct_000027_spg42_relaxed.cif,0.9994973,-1.0771093088600163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMg(InTe2)2_gen_output0_spg_42_42_struct_000027_spg42_relaxed.cif,-0.7369944,NaMg(InTe2)2_gen_output0_spg_42_42_struct_000027_spg42,4.0,0.0
CrystalFormer-alex20,formula_NaLa2CrO5_gen_output1_spg_36_36_struct_000037_spg36_relaxed.cif,0.99882174,-1.8870114187389144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLa2CrO5_gen_output1_spg_36_36_struct_000037_spg36_relaxed.cif,-3.083155,NaLa2CrO5_gen_output1_spg_36_36_struct_000037_spg36,2.5555555555555554,1.7708197167232476
CrystalFormer-alex20,formula_Na2ZnInF6_gen_output0_spg_146_146_struct_000035_spg146_relaxed.cif,0.9983207,-8.612077688603842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2ZnInF6_gen_output0_spg_146_146_struct_000035_spg146_relaxed.cif,-2.8451037,Na2ZnInF6_gen_output0_spg_146_146_struct_000035_spg146,3.6,2.1071307505705477
CrystalFormer-alex20,formula_Na3Mn2InCl8_gen_output4_spg_164_164_struct_000084_spg164_relaxed.cif,0.99997437,-0.9096584344859964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3Mn2InCl8_gen_output4_spg_164_164_struct_000084_spg164_relaxed.cif,-1.653157,Na3Mn2InCl8_gen_output4_spg_164_164_struct_000084_spg164,2.142857142857143,1.8844151368961315
CrystalFormer-alex20,formula_Nd2SmErTl2_gen_output0_spg_26_26_struct_000005_spg26_relaxed.cif,-0.0003196448,-7.440825574149346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2SmErTl2_gen_output0_spg_26_26_struct_000005_spg26_relaxed.cif,-0.28551614,Nd2SmErTl2_gen_output0_spg_26_26_struct_000005_spg26,7.0,5.0
CrystalFormer-alex20,formula_Na2TcAsPO11_gen_output0_spg_1_1_struct_000283_spg1_relaxed.cif,-0.0014633983,-0.5705560618426591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2TcAsPO11_gen_output0_spg_1_1_struct_000283_spg1_relaxed.cif,-1.6858951,Na2TcAsPO11_gen_output0_spg_1_1_struct_000283_spg1,2.0,1.5811388300841898
CrystalFormer-alex20,formula_Na2Tl7Cd2_gen_output4_spg_164_164_struct_000063_spg164_relaxed.cif,-0.0007045083,-0.0915108257150418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2Tl7Cd2_gen_output4_spg_164_164_struct_000063_spg164_relaxed.cif,-0.056535333,Na2Tl7Cd2_gen_output4_spg_164_164_struct_000063_spg164,6.7272727272727275,1.3545149477955765
CrystalFormer-alex20,formula_NaIn6_gen_output0_spg_125_125_struct_000012_spg125_relaxed.cif,-0.0012944825,-6.408301939077044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaIn6_gen_output0_spg_125_125_struct_000012_spg125_relaxed.cif,-0.06807074,NaIn6_gen_output0_spg_125_125_struct_000012_spg125,5.428571428571429,2.7180425129200643
CrystalFormer-alex20,formula_Nd4Tl3_gen_output0_spg_220_220_struct_000067_spg220_relaxed.cif,0.0008227527,4.105069929845088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd4Tl3_gen_output0_spg_220_220_struct_000067_spg220_relaxed.cif,-0.3247491,Nd4Tl3_gen_output0_spg_220_220_struct_000067_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_NaLiSe2_gen_output0_spg_4_4_struct_000025_spg4_relaxed.cif,0.9973388,-0.3260000150288433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaLiSe2_gen_output0_spg_4_4_struct_000025_spg4_relaxed.cif,-1.0207098,NaLiSe2_gen_output0_spg_4_4_struct_000025_spg4,3.5,0.5
CrystalFormer-alex20,formula_NaCaI2_gen_output5_spg_14_14_struct_000098_spg14_relaxed.cif,0.9985957,-0.2469351921296267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaI2_gen_output5_spg_14_14_struct_000098_spg14_relaxed.cif,-1.2620159,NaCaI2_gen_output5_spg_14_14_struct_000098_spg14,2.25,1.0897247358851685
CrystalFormer-alex20,formula_Na3TcO6_gen_output0_spg_31_31_struct_000098_spg31_relaxed.cif,1.0015397,-1.014989040871819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3TcO6_gen_output0_spg_31_31_struct_000098_spg31_relaxed.cif,-1.6747023,Na3TcO6_gen_output0_spg_31_31_struct_000098_spg31,2.5,1.91049731745428
CrystalFormer-alex20,formula_Nd2DyYSc2_gen_output0_spg_51_51_struct_000014_spg51_relaxed.cif,-0.000551112,-0.3075825579902541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2DyYSc2_gen_output0_spg_51_51_struct_000014_spg51_relaxed.cif,0.025278017,Nd2DyYSc2_gen_output0_spg_51_51_struct_000014_spg51,8.0,4.242640687119285
CrystalFormer-alex20,formula_NaNd3Hg5_gen_output0_spg_193_193_struct_000190_spg193_relaxed.cif,-0.0031280182,-6.490138809274485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNd3Hg5_gen_output0_spg_193_193_struct_000190_spg193_relaxed.cif,-0.42488244,NaNd3Hg5_gen_output0_spg_193_193_struct_000190_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_NaHoScF6_gen_output0_spg_163_163_struct_000065_spg163_relaxed.cif,1.0028694,-1.5312674201879666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHoScF6_gen_output0_spg_163_163_struct_000065_spg163_relaxed.cif,-3.9534903,NaHoScF6_gen_output0_spg_163_163_struct_000065_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Nd3Sm2Tm_gen_output0_spg_51_51_struct_000010_spg51_relaxed.cif,-0.00018071383,-0.7723562940022337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Sm2Tm_gen_output0_spg_51_51_struct_000010_spg51_relaxed.cif,0.043618083,Nd3Sm2Tm_gen_output0_spg_51_51_struct_000010_spg51,7.333333333333333,4.784233364802441
CrystalFormer-alex20,formula_NaPtCl4_gen_output0_spg_85_85_struct_000000_spg85_relaxed.cif,1.0012692,-1.7205581095720484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPtCl4_gen_output0_spg_85_85_struct_000000_spg85_relaxed.cif,-1.2117302,NaPtCl4_gen_output0_spg_85_85_struct_000000_spg85,2.6666666666666665,2.6246692913372702
CrystalFormer-alex20,formula_Na3In3Au2_gen_output10_spg_63_63_struct_000069_spg63_relaxed.cif,-0.0011705942,-0.7367078351707409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3In3Au2_gen_output10_spg_63_63_struct_000069_spg63_relaxed.cif,-0.28604832,Na3In3Au2_gen_output10_spg_63_63_struct_000069_spg63,5.5,1.8708286933869707
CrystalFormer-alex20,formula_NaCd3Ga2_gen_output0_spg_26_26_struct_000064_spg26_relaxed.cif,-0.0013755932,-0.2193314170127335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCd3Ga2_gen_output0_spg_26_26_struct_000064_spg26_relaxed.cif,-0.11576375,NaCd3Ga2_gen_output0_spg_26_26_struct_000064_spg26,5.333333333333333,1.7950549357115015
CrystalFormer-alex20,formula_NaPtCl2_gen_output0_spg_154_154_struct_000019_spg154_relaxed.cif,3.6593527e-05,-2.7349383747241025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPtCl2_gen_output0_spg_154_154_struct_000019_spg154_relaxed.cif,-1.294505,NaPtCl2_gen_output0_spg_154_154_struct_000019_spg154,2.5,2.0615528128088303
CrystalFormer-alex20,formula_Nd2YTlN_gen_output2_spg_123_123_struct_000053_spg123_relaxed.cif,-0.0007554889,-2.97844372178642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2YTlN_gen_output2_spg_123_123_struct_000053_spg123_relaxed.cif,-0.8927915,Nd2YTlN_gen_output2_spg_123_123_struct_000053_spg123,4.8,3.919183588453085
CrystalFormer-alex20,formula_NaTh(AsIr)2_gen_output1_spg_164_164_struct_000079_spg164_relaxed.cif,0.0007771626,-0.1689286098017565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTh(AsIr)2_gen_output1_spg_164_164_struct_000079_spg164_relaxed.cif,-0.75763273,NaTh(AsIr)2_gen_output1_spg_164_164_struct_000079_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_NaNdTmIn_gen_output6_spg_216_216_struct_000093_spg216_relaxed.cif,-0.00044014305,-1.099720457147534e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNdTmIn_gen_output6_spg_216_216_struct_000093_spg216_relaxed.cif,-0.18925801,NaNdTmIn_gen_output6_spg_216_216_struct_000093_spg216,8.0,0.0
CrystalFormer-alex20,formula_NaCu2F4_gen_output0_spg_111_111_struct_000042_spg111_relaxed.cif,-0.00063123927,-1.6028870639197228e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCu2F4_gen_output0_spg_111_111_struct_000042_spg111_relaxed.cif,-2.070594,NaCu2F4_gen_output0_spg_111_111_struct_000042_spg111,3.4285714285714284,2.060315014550851
CrystalFormer-alex20,formula_NaMn2InI2_gen_output2_spg_15_15_struct_000084_spg15_relaxed.cif,0.003656283,-2.1797490613499177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMn2InI2_gen_output2_spg_15_15_struct_000084_spg15_relaxed.cif,-0.3344854,NaMn2InI2_gen_output2_spg_15_15_struct_000084_spg15,4.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_NaCdBi_gen_output0_spg_186_186_struct_000172_spg186_relaxed.cif,-0.0014421828,-0.3217941921451179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCdBi_gen_output0_spg_186_186_struct_000172_spg186_relaxed.cif,-0.21558903,NaCdBi_gen_output0_spg_186_186_struct_000172_spg186,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_Nd3(Gd3Tm)2_gen_output6_spg_189_189_struct_000068_spg189_relaxed.cif,-0.00036344677,-1.8453697092516803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3(Gd3Tm)2_gen_output6_spg_189_189_struct_000068_spg189_relaxed.cif,0.7368835,Nd3(Gd3Tm)2_gen_output6_spg_189_189_struct_000068_spg189,6.909090909090909,1.9284730395996752
CrystalFormer-alex20,formula_Na3Bi3Pd4_gen_output0_spg_220_220_struct_000053_spg220_relaxed.cif,-0.0016122088,-1.0532767263071672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3Bi3Pd4_gen_output0_spg_220_220_struct_000053_spg220_relaxed.cif,-0.279966,Na3Bi3Pd4_gen_output0_spg_220_220_struct_000053_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_Na6LiCl6_gen_output0_spg_150_150_struct_000056_spg150_relaxed.cif,0.9989991,-2.6427108894204903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na6LiCl6_gen_output0_spg_150_150_struct_000056_spg150_relaxed.cif,-1.8486029,Na6LiCl6_gen_output0_spg_150_150_struct_000056_spg150,3.6923076923076925,0.8213137116947163
CrystalFormer-alex20,formula_NaVCoMoO6_gen_output1_spg_7_7_struct_000023_spg7_relaxed.cif,1.0006305,-0.2110210534377662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaVCoMoO6_gen_output1_spg_7_7_struct_000023_spg7_relaxed.cif,-2.0030394,NaVCoMoO6_gen_output1_spg_7_7_struct_000023_spg7,2.6,1.2000000000000002
CrystalFormer-alex20,formula_NaSr(LiH2)2_gen_output1_spg_31_31_struct_000051_spg31_relaxed.cif,0.9987403,-1.7094530073683598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSr(LiH2)2_gen_output1_spg_31_31_struct_000051_spg31_relaxed.cif,-0.30267102,NaSr(LiH2)2_gen_output1_spg_31_31_struct_000051_spg31,2.625,1.4947825928876748
CrystalFormer-alex20,formula_NbGaMo6_gen_output0_spg_200_200_struct_000115_spg200_relaxed.cif,0.00059467554,-1.5451416134321733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NbGaMo6_gen_output0_spg_200_200_struct_000115_spg200_relaxed.cif,-0.07807002,NbGaMo6_gen_output0_spg_200_200_struct_000115_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Na2ZnGeS4_gen_output0_spg_121_121_struct_000115_spg121_relaxed.cif,0.999248,1.321846939730258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2ZnGeS4_gen_output0_spg_121_121_struct_000115_spg121_relaxed.cif,-1.1223178,Na2ZnGeS4_gen_output0_spg_121_121_struct_000115_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_Nd2Cd3In_gen_output0_spg_69_69_struct_000016_spg69_relaxed.cif,-0.0007059127,-1.393058896815165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2Cd3In_gen_output0_spg_69_69_struct_000016_spg69_relaxed.cif,-0.39276743,Nd2Cd3In_gen_output0_spg_69_69_struct_000016_spg69,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Nd2ScAl2_gen_output0_spg_127_127_struct_000160_spg127_relaxed.cif,4.9211085e-06,-0.0628825186994028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2ScAl2_gen_output0_spg_127_127_struct_000160_spg127_relaxed.cif,-0.34794623,Nd2ScAl2_gen_output0_spg_127_127_struct_000160_spg127,3.6,2.244994432064365
CrystalFormer-alex20,formula_NaTaI4Br4OF_gen_output1_spg_8_8_struct_000097_spg8_relaxed.cif,0.99808645,-1.1582429488022452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTaI4Br4OF_gen_output1_spg_8_8_struct_000097_spg8_relaxed.cif,-1.5004112,NaTaI4Br4OF_gen_output1_spg_8_8_struct_000097_spg8,1.6666666666666667,1.1055415967851332
CrystalFormer-alex20,formula_Na2Sr3Rh2_gen_output0_spg_46_46_struct_000061_spg46_relaxed.cif,0.0032512993,-0.575128173967638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2Sr3Rh2_gen_output0_spg_46_46_struct_000061_spg46_relaxed.cif,-0.09180737,Na2Sr3Rh2_gen_output0_spg_46_46_struct_000061_spg46,2.5714285714285716,0.9035079029052513
CrystalFormer-alex20,formula_Na3PtO6_gen_output0_spg_167_167_struct_000081_spg167_relaxed.cif,-0.004479967,-0.4308886060254766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3PtO6_gen_output0_spg_167_167_struct_000081_spg167_relaxed.cif,-1.1544468,Na3PtO6_gen_output0_spg_167_167_struct_000081_spg167,2.4,1.8000000000000003
CrystalFormer-alex20,formula_Na2TbGeS4_gen_output2_spg_74_74_struct_000015_spg74_relaxed.cif,0.9979248,-5.1736384607892365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na2TbGeS4_gen_output2_spg_74_74_struct_000015_spg74_relaxed.cif,-1.5330117,Na2TbGeS4_gen_output2_spg_74_74_struct_000015_spg74,5.25,0.82915619758885
CrystalFormer-alex20,formula_NaCu2H8Au_gen_output0_spg_132_132_struct_000019_spg132_relaxed.cif,0.00039542094,-9.655802646674733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCu2H8Au_gen_output0_spg_132_132_struct_000019_spg132_relaxed.cif,0.02451475,NaCu2H8Au_gen_output0_spg_132_132_struct_000019_spg132,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_NaHoMgCl6_gen_output0_spg_163_163_struct_000085_spg163_relaxed.cif,1.0008093,-1.7754032583276936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHoMgCl6_gen_output0_spg_163_163_struct_000085_spg163_relaxed.cif,-2.4642458,NaHoMgCl6_gen_output0_spg_163_163_struct_000085_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_NaIn2(Sn2Pb)2_gen_output5_spg_2_2_struct_000037_spg2_relaxed.cif,-0.0011695996,-5.564440073726464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaIn2(Sn2Pb)2_gen_output5_spg_2_2_struct_000037_spg2_relaxed.cif,-0.039626673,NaIn2(Sn2Pb)2_gen_output5_spg_2_2_struct_000037_spg2,12.0,0.0
CrystalFormer-alex20,formula_NaHoRhF6_gen_output0_spg_102_102_struct_000011_spg102_relaxed.cif,0.9988588,-3.487471864965187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHoRhF6_gen_output0_spg_102_102_struct_000011_spg102_relaxed.cif,-3.1762176,NaHoRhF6_gen_output0_spg_102_102_struct_000011_spg102,3.7777777777777777,1.617802197617893
CrystalFormer-alex20,formula_Nd2AlAu3_gen_output0_spg_58_58_struct_000071_spg58_relaxed.cif,0.0001440756,-1.0548233528591469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2AlAu3_gen_output0_spg_58_58_struct_000071_spg58_relaxed.cif,-0.735883,Nd2AlAu3_gen_output0_spg_58_58_struct_000071_spg58,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_NaPrSnBi_gen_output0_spg_47_47_struct_000073_spg47_relaxed.cif,0.00014350563,-2.05864070004059e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPrSnBi_gen_output0_spg_47_47_struct_000073_spg47_relaxed.cif,-0.6235417,NaPrSnBi_gen_output0_spg_47_47_struct_000073_spg47,12.0,0.0
CrystalFormer-alex20,formula_Nd3Sm2Tl_gen_output0_spg_65_65_struct_000020_spg65_relaxed.cif,-9.762868e-05,-0.4505333430300044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Sm2Tl_gen_output0_spg_65_65_struct_000020_spg65_relaxed.cif,-0.09507989,Nd3Sm2Tl_gen_output0_spg_65_65_struct_000020_spg65,12.0,0.0
CrystalFormer-alex20,formula_NaHg2Pt_gen_output9_spg_63_63_struct_000052_spg63_relaxed.cif,-0.0016030744,-6.078734982037929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaHg2Pt_gen_output9_spg_63_63_struct_000052_spg63_relaxed.cif,-0.26507422,NaHg2Pt_gen_output9_spg_63_63_struct_000052_spg63,5.5,1.5
CrystalFormer-alex20,formula_NaI3_gen_output0_spg_33_33_struct_000051_spg33_relaxed.cif,0.9988985,-0.2126385471747708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaI3_gen_output0_spg_33_33_struct_000051_spg33_relaxed.cif,-0.8425728,NaI3_gen_output0_spg_33_33_struct_000051_spg33,2.0,1.224744871391589
CrystalFormer-alex20,formula_NaF2_gen_output0_spg_33_33_struct_000047_spg33_relaxed.cif,0.056685816,-8.695169678132895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaF2_gen_output0_spg_33_33_struct_000047_spg33_relaxed.cif,-2.2161508,NaF2_gen_output0_spg_33_33_struct_000047_spg33,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_NaMn4O5_gen_output0_spg_87_87_struct_000086_spg87_relaxed.cif,0.0016103573,1.2356785371679674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaMn4O5_gen_output0_spg_87_87_struct_000086_spg87_relaxed.cif,-1.9392443,NaMn4O5_gen_output0_spg_87_87_struct_000086_spg87,5.6,0.4898979485566356
CrystalFormer-alex20,formula_NaScTlHg_gen_output1_spg_99_99_struct_000021_spg99_relaxed.cif,-0.0020444095,-6.036694652271127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaScTlHg_gen_output1_spg_99_99_struct_000021_spg99_relaxed.cif,-0.278697,NaScTlHg_gen_output1_spg_99_99_struct_000021_spg99,8.0,0.0
CrystalFormer-alex20,formula_NaCaTlGa_gen_output5_spg_216_216_struct_000067_spg216_relaxed.cif,-0.0012663007,-0.5403150901948109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaTlGa_gen_output5_spg_216_216_struct_000067_spg216_relaxed.cif,-0.25844982,NaCaTlGa_gen_output5_spg_216_216_struct_000067_spg216,8.0,0.0
CrystalFormer-alex20,formula_NaAlZnGa2_gen_output0_spg_119_119_struct_000134_spg119_relaxed.cif,-0.002546087,-0.0519590289275056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAlZnGa2_gen_output0_spg_119_119_struct_000134_spg119_relaxed.cif,-0.18611374,NaAlZnGa2_gen_output0_spg_119_119_struct_000134_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_NaSr3Pt_gen_output2_spg_221_221_struct_000046_spg221_relaxed.cif,0.0015030727,6.67925465149185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSr3Pt_gen_output2_spg_221_221_struct_000046_spg221_relaxed.cif,-0.46687263,NaSr3Pt_gen_output2_spg_221_221_struct_000046_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_NaF_gen_output0_spg_217_217_struct_000022_spg217_relaxed.cif,0.9999186,2.0882339359855283e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaF_gen_output0_spg_217_217_struct_000022_spg217_relaxed.cif,-2.8830445,NaF_gen_output0_spg_217_217_struct_000022_spg217,4.0,0.0
CrystalFormer-alex20,formula_NaZn2Fe_gen_output0_spg_125_125_struct_000021_spg125_relaxed.cif,-0.0008829199,-3.3329184200132933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZn2Fe_gen_output0_spg_125_125_struct_000021_spg125_relaxed.cif,0.61609054,NaZn2Fe_gen_output0_spg_125_125_struct_000021_spg125,6.0,2.449489742783178
CrystalFormer-alex20,formula_NaPm2PaS6_gen_output0_spg_146_146_struct_000122_spg146_relaxed.cif,1.0002327,-0.0384192029181091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaPm2PaS6_gen_output0_spg_146_146_struct_000122_spg146_relaxed.cif,-2.0034208,NaPm2PaS6_gen_output0_spg_146_146_struct_000122_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_Nd2SmYTm4_gen_output1_spg_31_31_struct_000005_spg31_relaxed.cif,-0.0004225634,-0.2801754065791107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd2SmYTm4_gen_output1_spg_31_31_struct_000005_spg31_relaxed.cif,0.011362314,Nd2SmYTm4_gen_output1_spg_31_31_struct_000005_spg31,12.0,0.0
CrystalFormer-alex20,formula_NaTaTlCl6_gen_output0_spg_163_163_struct_000003_spg163_relaxed.cif,0.99937713,-0.1931182729895134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTaTlCl6_gen_output0_spg_163_163_struct_000003_spg163_relaxed.cif,-1.8089398,NaTaTlCl6_gen_output0_spg_163_163_struct_000003_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_NaTl(VAg)2_gen_output0_spg_150_150_struct_000037_spg150_relaxed.cif,-0.002059482,-7.47218064285295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaTl(VAg)2_gen_output0_spg_150_150_struct_000037_spg150_relaxed.cif,0.2752428,NaTl(VAg)2_gen_output0_spg_150_150_struct_000037_spg150,7.333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Na4La3NpTe8_gen_output7_spg_166_166_struct_000046_spg166_relaxed.cif,0.9989002,-2.000977281354984e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na4La3NpTe8_gen_output7_spg_166_166_struct_000046_spg166_relaxed.cif,-1.4981372,Na4La3NpTe8_gen_output7_spg_166_166_struct_000046_spg166,6.0,0.0
CrystalFormer-alex20,formula_NaCa5Sb2OF_gen_output2_spg_36_36_struct_000044_spg36_relaxed.cif,0.0011873916,-0.0379533195056814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCa5Sb2OF_gen_output2_spg_36_36_struct_000044_spg36_relaxed.cif,-1.8332261,NaCa5Sb2OF_gen_output2_spg_36_36_struct_000044_spg36,3.0,2.280350850198276
CrystalFormer-alex20,formula_Na3CaF6_gen_output7_spg_14_14_struct_000067_spg14_relaxed.cif,0.99980974,-1.7517270377205365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Na3CaF6_gen_output7_spg_14_14_struct_000067_spg14_relaxed.cif,-3.1863918,Na3CaF6_gen_output7_spg_14_14_struct_000067_spg14,4.2,0.9797958971132711
CrystalFormer-alex20,formula_Nd3Cd3Hg2_gen_output1_spg_189_189_struct_000053_spg189_relaxed.cif,-0.00091884285,-0.4701849380553816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Cd3Hg2_gen_output1_spg_189_189_struct_000053_spg189_relaxed.cif,-0.419966,Nd3Cd3Hg2_gen_output1_spg_189_189_struct_000053_spg189,8.25,0.4330127018922193
CrystalFormer-alex20,formula_NbMo4W_gen_output1_spg_5_5_struct_000051_spg5_relaxed.cif,3.7234277e-05,-1.0461077192508069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NbMo4W_gen_output1_spg_5_5_struct_000051_spg5_relaxed.cif,-0.007866129,NbMo4W_gen_output1_spg_5_5_struct_000051_spg5,6.0,0.0
CrystalFormer-alex20,formula_NaAlInH3F6_gen_output0_spg_173_173_struct_000012_spg173_relaxed.cif,1.0004914,-30.37951747929987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaAlInH3F6_gen_output0_spg_173_173_struct_000012_spg173_relaxed.cif,-2.4814796,NaAlInH3F6_gen_output0_spg_173_173_struct_000012_spg173,2.0,1.8708286933869707
CrystalFormer-alex20,formula_NaSc3(BO3)4_gen_output0_spg_155_155_struct_000105_spg155_relaxed.cif,1.0017092,-4.576987846355194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaSc3(BO3)4_gen_output0_spg_155_155_struct_000105_spg155_relaxed.cif,-3.21987,NaSc3(BO3)4_gen_output0_spg_155_155_struct_000105_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_NaNdIn_gen_output1_spg_194_194_struct_000094_spg194_relaxed.cif,-0.0012455434,-8.828721019817264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaNdIn_gen_output1_spg_194_194_struct_000094_spg194_relaxed.cif,-0.21892324,NaNdIn_gen_output1_spg_194_194_struct_000094_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_NaZnIn2F6_gen_output0_spg_146_146_struct_000071_spg146_relaxed.cif,1.000702,-6.399501445125535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaZnIn2F6_gen_output0_spg_146_146_struct_000071_spg146_relaxed.cif,-2.577231,NaZnIn2F6_gen_output0_spg_146_146_struct_000071_spg146,3.3,2.2383029285599387
CrystalFormer-alex20,formula_Nd3Cu2_gen_output0_spg_167_167_struct_000023_spg167_relaxed.cif,3.7029386e-06,-1.2336886702317469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_Nd3Cu2_gen_output0_spg_167_167_struct_000023_spg167_relaxed.cif,-0.14135072,Nd3Cu2_gen_output0_spg_167_167_struct_000023_spg167,2.8,1.4696938456699071
CrystalFormer-alex20,formula_NaCaF2_gen_output0_spg_58_58_struct_000039_spg58_relaxed.cif,0.9981475,-2.021280663599497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu4_part1/formula_NaCaF2_gen_output0_spg_58_58_struct_000039_spg58_relaxed.cif,-3.1287997,NaCaF2_gen_output0_spg_58_58_struct_000039_spg58,2.0,0.0
CrystalFormer-alex20,formula_Ta(WO3)2_gen_output0_spg_58_58_struct_000015_spg58_relaxed.cif,0.9990734,-2.888908259710104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta(WO3)2_gen_output0_spg_58_58_struct_000015_spg58_relaxed.cif,-2.4060264,Ta(WO3)2_gen_output0_spg_58_58_struct_000015_spg58,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SmYPdPt_gen_output4_spg_38_38_struct_000035_spg38_relaxed.cif,-0.00067587197,-0.0161597789663746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmYPdPt_gen_output4_spg_38_38_struct_000035_spg38_relaxed.cif,-1.0505008,SmYPdPt_gen_output4_spg_38_38_struct_000035_spg38,8.0,1.0
CrystalFormer-alex20,formula_SnTe2_gen_output0_spg_33_33_struct_000041_spg33_relaxed.cif,1.0039701,-0.3315048394698315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnTe2_gen_output0_spg_33_33_struct_000041_spg33_relaxed.cif,-0.18696676,SnTe2_gen_output0_spg_33_33_struct_000041_spg33,4.0,0.816496580927726
CrystalFormer-alex20,formula_SmAgPbF6_gen_output0_spg_102_102_struct_000000_spg102_relaxed.cif,0.9995185,-0.1874682831403445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAgPbF6_gen_output0_spg_102_102_struct_000000_spg102_relaxed.cif,-3.1008391,SmAgPbF6_gen_output0_spg_102_102_struct_000000_spg102,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SrCuP_gen_output0_spg_198_198_struct_000115_spg198_relaxed.cif,-0.0002728179,-0.0195072539897906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCuP_gen_output0_spg_198_198_struct_000115_spg198_relaxed.cif,-0.7710974,SrCuP_gen_output0_spg_198_198_struct_000115_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_Ta2CoB4_gen_output0_spg_97_97_struct_000026_spg97_relaxed.cif,-0.0008798726,-9.993515076003874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2CoB4_gen_output0_spg_97_97_struct_000026_spg97_relaxed.cif,-0.1910883,Ta2CoB4_gen_output0_spg_97_97_struct_000026_spg97,3.142857142857143,3.0904725218262765
CrystalFormer-alex20,formula_SrScAl3_gen_output0_spg_107_107_struct_000277_spg107_relaxed.cif,-9.305775e-05,-0.4195081995855232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrScAl3_gen_output0_spg_107_107_struct_000277_spg107_relaxed.cif,-0.2904426,SrScAl3_gen_output0_spg_107_107_struct_000277_spg107,6.0,3.03315017762062
CrystalFormer-alex20,formula_SrUNiSe3_gen_output0_spg_11_11_struct_000120_spg11_relaxed.cif,-0.0002566725,-5.012944227575029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrUNiSe3_gen_output0_spg_11_11_struct_000120_spg11_relaxed.cif,-1.3830993,SrUNiSe3_gen_output0_spg_11_11_struct_000120_spg11,4.5,2.217355782608345
CrystalFormer-alex20,formula_SrO4_gen_output0_spg_20_20_struct_000000_spg20_relaxed.cif,0.83383346,-14.066048411213377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrO4_gen_output0_spg_20_20_struct_000000_spg20_relaxed.cif,-1.11342,SrO4_gen_output0_spg_20_20_struct_000000_spg20,2.4,1.8547236990991405
CrystalFormer-alex20,formula_SmGd3H8_gen_output1_spg_221_221_struct_000001_spg221_relaxed.cif,8.5461885e-05,-2.978470806017241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGd3H8_gen_output1_spg_221_221_struct_000001_spg221_relaxed.cif,-0.66915894,SmGd3H8_gen_output1_spg_221_221_struct_000001_spg221,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sr4Ag3Au_gen_output1_spg_25_25_struct_000002_spg25_relaxed.cif,-0.0013339818,-7.982326753804356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr4Ag3Au_gen_output1_spg_25_25_struct_000002_spg25_relaxed.cif,-0.44893906,Sr4Ag3Au_gen_output1_spg_25_25_struct_000002_spg25,4.5,2.5
CrystalFormer-alex20,formula_SrZnRh_gen_output0_spg_187_187_struct_000189_spg187_relaxed.cif,-0.0009166673,-6.419271340612988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZnRh_gen_output0_spg_187_187_struct_000189_spg187_relaxed.cif,-0.40184695,SrZnRh_gen_output0_spg_187_187_struct_000189_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_SrLiDyBr6_gen_output0_spg_163_163_struct_000026_spg163_relaxed.cif,0.99857605,-1.5657224350992168e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLiDyBr6_gen_output0_spg_163_163_struct_000026_spg163_relaxed.cif,-1.8741097,SrLiDyBr6_gen_output0_spg_163_163_struct_000026_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SrGaP_gen_output0_spg_109_109_struct_000032_spg109_relaxed.cif,0.0006016046,-1.7125862295779792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrGaP_gen_output0_spg_109_109_struct_000032_spg109_relaxed.cif,-0.8424885,SrGaP_gen_output0_spg_109_109_struct_000032_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_SmScIn_gen_output0_spg_26_26_struct_000053_spg26_relaxed.cif,-0.00083137676,-8.071959076453185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmScIn_gen_output0_spg_26_26_struct_000053_spg26_relaxed.cif,-0.33921248,SmScIn_gen_output0_spg_26_26_struct_000053_spg26,7.0,5.0
CrystalFormer-alex20,formula_SmDyNpO6_gen_output0_spg_163_163_struct_000077_spg163_relaxed.cif,0.9989482,-1.926834329464403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyNpO6_gen_output0_spg_163_163_struct_000077_spg163_relaxed.cif,-3.7341354,SmDyNpO6_gen_output0_spg_163_163_struct_000077_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Sr4Li2Tl_gen_output1_spg_74_74_struct_000097_spg74_relaxed.cif,-0.0021138117,-0.7811741636973087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr4Li2Tl_gen_output1_spg_74_74_struct_000097_spg74_relaxed.cif,-0.14264041,Sr4Li2Tl_gen_output1_spg_74_74_struct_000097_spg74,2.2857142857142856,1.0301575072754254
CrystalFormer-alex20,formula_Ta4FeGe_gen_output0_spg_97_97_struct_000013_spg97_relaxed.cif,0.00039194524,-0.0080292620750196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta4FeGe_gen_output0_spg_97_97_struct_000013_spg97_relaxed.cif,-0.2680872,Ta4FeGe_gen_output0_spg_97_97_struct_000013_spg97,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_SmMg2InBi2_gen_output0_spg_26_26_struct_000055_spg26_relaxed.cif,-0.0018202662,-7.621575966186524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmMg2InBi2_gen_output0_spg_26_26_struct_000055_spg26_relaxed.cif,-0.34741116,SmMg2InBi2_gen_output0_spg_26_26_struct_000055_spg26,6.5,1.9790570145063195
CrystalFormer-alex20,formula_SmPaCu10_gen_output0_spg_47_47_struct_000001_spg47_relaxed.cif,0.00024800003,-1.6128800840823313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmPaCu10_gen_output0_spg_47_47_struct_000001_spg47_relaxed.cif,-0.116302475,SmPaCu10_gen_output0_spg_47_47_struct_000001_spg47,7.0,1.0
CrystalFormer-alex20,formula_Sr2ZnIn4Pt3_gen_output0_spg_115_115_struct_000033_spg115_relaxed.cif,-0.0007923357,-1.5011737748332228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2ZnIn4Pt3_gen_output0_spg_115_115_struct_000033_spg115_relaxed.cif,-0.6191412,Sr2ZnIn4Pt3_gen_output0_spg_115_115_struct_000033_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_SnPb3S5_gen_output2_spg_36_36_struct_000026_spg36_relaxed.cif,0.99913144,-0.2930549529913215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnPb3S5_gen_output2_spg_36_36_struct_000026_spg36_relaxed.cif,-0.83197236,SnPb3S5_gen_output2_spg_36_36_struct_000026_spg36,2.888888888888889,1.4487116456005888
CrystalFormer-alex20,formula_SrZn2Si_gen_output2_spg_62_62_struct_000075_spg62_relaxed.cif,-0.002027534,-1.7637372034165149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZn2Si_gen_output2_spg_62_62_struct_000075_spg62_relaxed.cif,-0.34108108,SrZn2Si_gen_output2_spg_62_62_struct_000075_spg62,5.25,2.165063509461097
CrystalFormer-alex20,formula_SmBeGe2Pd_gen_output0_spg_119_119_struct_000125_spg119_relaxed.cif,-0.00017087907,-1.7391480970340407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmBeGe2Pd_gen_output0_spg_119_119_struct_000125_spg119_relaxed.cif,-0.66620255,SmBeGe2Pd_gen_output0_spg_119_119_struct_000125_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_SmDy2HoTl2_gen_output0_spg_26_26_struct_000025_spg26_relaxed.cif,-0.00014866516,-4.755754916128122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDy2HoTl2_gen_output0_spg_26_26_struct_000025_spg26_relaxed.cif,-0.29286528,SmDy2HoTl2_gen_output0_spg_26_26_struct_000025_spg26,6.833333333333333,2.4776781245530843
CrystalFormer-alex20,formula_SmTm15_gen_output5_spg_38_38_struct_000008_spg38_relaxed.cif,-0.0006196946,-0.3283771872755112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTm15_gen_output5_spg_38_38_struct_000008_spg38_relaxed.cif,0.0060192347,SmTm15_gen_output5_spg_38_38_struct_000008_spg38,12.0,0.0
CrystalFormer-alex20,formula_Ta2FeRh_gen_output9_spg_225_225_struct_000067_spg225_relaxed.cif,7.549673e-05,-1.860431229967737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2FeRh_gen_output9_spg_225_225_struct_000067_spg225_relaxed.cif,-0.3305009,Ta2FeRh_gen_output9_spg_225_225_struct_000067_spg225,8.0,0.0
CrystalFormer-alex20,formula_SrAc7RhAu2_gen_output0_spg_44_44_struct_000075_spg44_relaxed.cif,-0.000972677,-0.0204788181004597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrAc7RhAu2_gen_output0_spg_44_44_struct_000075_spg44_relaxed.cif,-0.4438811,SrAc7RhAu2_gen_output0_spg_44_44_struct_000075_spg44,4.454545454545454,2.31059364129797
CrystalFormer-alex20,formula_Sr(SbAu)2_gen_output0_spg_129_129_struct_000117_spg129_relaxed.cif,8.204579e-05,-0.6181935204744844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(SbAu)2_gen_output0_spg_129_129_struct_000117_spg129_relaxed.cif,-0.5903118,Sr(SbAu)2_gen_output0_spg_129_129_struct_000117_spg129,6.8,4.621688003316537
CrystalFormer-alex20,formula_SmSiNi_gen_output0_spg_198_198_struct_000086_spg198_relaxed.cif,-0.0011292621,-0.0203096150775348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSiNi_gen_output0_spg_198_198_struct_000086_spg198_relaxed.cif,-0.7646961,SmSiNi_gen_output0_spg_198_198_struct_000086_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_SrCa7_gen_output0_spg_42_42_struct_000006_spg42_relaxed.cif,-0.002514977,-1.1388956358637337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCa7_gen_output0_spg_42_42_struct_000006_spg42_relaxed.cif,0.051288486,SrCa7_gen_output0_spg_42_42_struct_000006_spg42,12.0,0.0
CrystalFormer-alex20,formula_SmLuO3_gen_output0_spg_40_40_struct_000009_spg40_relaxed.cif,1.0013667,-1.043088215771198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmLuO3_gen_output0_spg_40_40_struct_000009_spg40_relaxed.cif,-3.904449,SmLuO3_gen_output0_spg_40_40_struct_000009_spg40,2.8,1.1661903789690602
CrystalFormer-alex20,formula_Sr2Ge3PdPt4_gen_output1_spg_115_115_struct_000053_spg115_relaxed.cif,-0.00032009184,-0.4415166798547822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Ge3PdPt4_gen_output1_spg_115_115_struct_000053_spg115_relaxed.cif,-0.76411414,Sr2Ge3PdPt4_gen_output1_spg_115_115_struct_000053_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_SrEu3H_gen_output2_spg_221_221_struct_000083_spg221_relaxed.cif,-0.0015268624,-1.0128484935009628e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrEu3H_gen_output2_spg_221_221_struct_000083_spg221_relaxed.cif,-0.26000762,SrEu3H_gen_output2_spg_221_221_struct_000083_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Sr12LiPd6_gen_output0_spg_204_204_struct_000073_spg204_relaxed.cif,0.00073600933,-0.7086181815454848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr12LiPd6_gen_output0_spg_204_204_struct_000073_spg204_relaxed.cif,-0.42968717,Sr12LiPd6_gen_output0_spg_204_204_struct_000073_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_SrFeNiHgO6_gen_output1_spg_7_7_struct_000055_spg7_relaxed.cif,0.00013844669,-0.0455485019505295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrFeNiHgO6_gen_output1_spg_7_7_struct_000055_spg7_relaxed.cif,-1.3294003,SrFeNiHgO6_gen_output1_spg_7_7_struct_000055_spg7,2.8,1.4000000000000001
CrystalFormer-alex20,formula_SrAlSn_gen_output3_spg_129_129_struct_000067_spg129_relaxed.cif,0.0014361367,-1.454381094727182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrAlSn_gen_output3_spg_129_129_struct_000067_spg129_relaxed.cif,-0.43859246,SrAlSn_gen_output3_spg_129_129_struct_000067_spg129,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_SmSiHRh2_gen_output10_spg_63_63_struct_000010_spg63_relaxed.cif,-0.00068514794,-0.6626502950095664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSiHRh2_gen_output10_spg_63_63_struct_000010_spg63_relaxed.cif,-0.8794924,SmSiHRh2_gen_output10_spg_63_63_struct_000010_spg63,2.8,1.9390719429665315
CrystalFormer-alex20,formula_Sr3TmAs6_gen_output0_spg_167_167_struct_000012_spg167_relaxed.cif,0.99926674,-0.6224806043183437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3TmAs6_gen_output0_spg_167_167_struct_000012_spg167_relaxed.cif,-1.0084807,Sr3TmAs6_gen_output0_spg_167_167_struct_000012_spg167,3.0,2.449489742783178
CrystalFormer-alex20,formula_Sr6Zn2H_gen_output2_spg_14_14_struct_000057_spg14_relaxed.cif,0.0005597994,-9.71587623807484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr6Zn2H_gen_output2_spg_14_14_struct_000057_spg14_relaxed.cif,-0.19277413,Sr6Zn2H_gen_output2_spg_14_14_struct_000057_spg14,2.6666666666666665,1.9999999999999998
CrystalFormer-alex20,formula_Sr2O3_gen_output0_spg_60_60_struct_000028_spg60_relaxed.cif,0.9994656,-11.292093684155477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2O3_gen_output0_spg_60_60_struct_000028_spg60_relaxed.cif,-2.0152125,Sr2O3_gen_output0_spg_60_60_struct_000028_spg60,2.8,1.8330302779823362
CrystalFormer-alex20,formula_SrMg5Ir7_gen_output1_spg_44_44_struct_000015_spg44_relaxed.cif,-0.00040625036,-1.170154725311194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMg5Ir7_gen_output1_spg_44_44_struct_000015_spg44_relaxed.cif,-0.27994853,SrMg5Ir7_gen_output1_spg_44_44_struct_000015_spg44,6.769230769230769,3.6617323801267396
CrystalFormer-alex20,formula_SrTmCuTe3_gen_output1_spg_11_11_struct_000009_spg11_relaxed.cif,1.000144,-7.000021623765196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrTmCuTe3_gen_output1_spg_11_11_struct_000009_spg11_relaxed.cif,-1.2550646,SrTmCuTe3_gen_output1_spg_11_11_struct_000009_spg11,4.5,2.362907813126304
CrystalFormer-alex20,formula_Ta3InH3_gen_output0_spg_223_223_struct_000016_spg223_relaxed.cif,0.00053509325,-4.40301077723275e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta3InH3_gen_output0_spg_223_223_struct_000016_spg223_relaxed.cif,-0.16725145,Ta3InH3_gen_output0_spg_223_223_struct_000016_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_Sm8(PdAu)3_gen_output6_spg_1_1_struct_000025_spg1_relaxed.cif,-0.00014566258,-0.0073664748010014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sm8(PdAu)3_gen_output6_spg_1_1_struct_000025_spg1_relaxed.cif,-0.71259487,Sm8(PdAu)3_gen_output6_spg_1_1_struct_000025_spg1,5.214285714285714,1.697837760572102
CrystalFormer-alex20,formula_SnBiTe_gen_output1_spg_82_82_struct_000096_spg82_relaxed.cif,-0.0017656907,-0.5015721443691237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnBiTe_gen_output1_spg_82_82_struct_000096_spg82_relaxed.cif,-0.2744026,SnBiTe_gen_output1_spg_82_82_struct_000096_spg82,3.6666666666666665,0.4714045207910317
CrystalFormer-alex20,formula_Sn3(Pt2Pb)2_gen_output0_spg_46_46_struct_000038_spg46_relaxed.cif,0.00054100156,-0.7938051478073161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sn3(Pt2Pb)2_gen_output0_spg_46_46_struct_000038_spg46_relaxed.cif,-0.3101476,Sn3(Pt2Pb)2_gen_output0_spg_46_46_struct_000038_spg46,4.0,1.5634719199411433
CrystalFormer-alex20,formula_SmAlAu_gen_output17_spg_62_62_struct_000017_spg62_relaxed.cif,0.0007118955,-1.0841749581974192e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAlAu_gen_output17_spg_62_62_struct_000017_spg62_relaxed.cif,-0.7671683,SmAlAu_gen_output17_spg_62_62_struct_000017_spg62,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Ta12CdIn3_gen_output0_spg_47_47_struct_000000_spg47_relaxed.cif,-2.3398548e-05,-0.5998342497695605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta12CdIn3_gen_output0_spg_47_47_struct_000000_spg47_relaxed.cif,0.070901975,Ta12CdIn3_gen_output0_spg_47_47_struct_000000_spg47,4.5,4.330127018922194
CrystalFormer-alex20,formula_SrLiCa_gen_output0_spg_107_107_struct_000216_spg107_relaxed.cif,-0.0034220815,-1.848290757719756e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLiCa_gen_output0_spg_107_107_struct_000216_spg107_relaxed.cif,-0.019740418,SrLiCa_gen_output0_spg_107_107_struct_000216_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ta2Al2VFe_gen_output4_spg_38_38_struct_000019_spg38_relaxed.cif,-0.0003205575,-0.0216913071336978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2Al2VFe_gen_output4_spg_38_38_struct_000019_spg38_relaxed.cif,-0.35153407,Ta2Al2VFe_gen_output4_spg_38_38_struct_000019_spg38,9.166666666666666,4.844813951249544
CrystalFormer-alex20,formula_Sr6Hg2Rh_gen_output5_spg_14_14_struct_000037_spg14_relaxed.cif,-0.0028319135,-1.0345450730828638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr6Hg2Rh_gen_output5_spg_14_14_struct_000037_spg14_relaxed.cif,-0.38641703,Sr6Hg2Rh_gen_output5_spg_14_14_struct_000037_spg14,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Sm_gen_output5_spg_2_2_struct_000024_spg2_relaxed.cif,-0.0008007586,-6.770059271787414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sm_gen_output5_spg_2_2_struct_000024_spg2_relaxed.cif,0.014322817,Sm_gen_output5_spg_2_2_struct_000024_spg2,12.0,0.0
CrystalFormer-alex20,formula_SmDyAlS4_gen_output4_spg_74_74_struct_000000_spg74_relaxed.cif,0.9997095,-8.50915225032456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyAlS4_gen_output4_spg_74_74_struct_000000_spg74_relaxed.cif,-2.065304,SmDyAlS4_gen_output4_spg_74_74_struct_000000_spg74,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_SmGeRh_gen_output0_spg_198_198_struct_000005_spg198_relaxed.cif,0.00058847666,-0.0191890744022834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGeRh_gen_output0_spg_198_198_struct_000005_spg198_relaxed.cif,-0.87719846,SmGeRh_gen_output0_spg_198_198_struct_000005_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sn3Te4_gen_output0_spg_215_215_struct_000033_spg215_relaxed.cif,0.99926174,-0.5245723375866445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sn3Te4_gen_output0_spg_215_215_struct_000033_spg215_relaxed.cif,-0.12838154,Sn3Te4_gen_output0_spg_215_215_struct_000033_spg215,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_SmYTm2_gen_output0_spg_13_13_struct_000069_spg13_relaxed.cif,-0.00087985396,-1.6702650660511529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmYTm2_gen_output0_spg_13_13_struct_000069_spg13_relaxed.cif,0.023779884,SmYTm2_gen_output0_spg_13_13_struct_000069_spg13,11.0,0.0
CrystalFormer-alex20,formula_Sr4Al3Ir_gen_output0_spg_25_25_struct_000028_spg25_relaxed.cif,0.00014963374,-0.0522329174834104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr4Al3Ir_gen_output0_spg_25_25_struct_000028_spg25_relaxed.cif,-0.31669298,Sr4Al3Ir_gen_output0_spg_25_25_struct_000028_spg25,4.25,2.277608394786075
CrystalFormer-alex20,formula_Sr(NiO3)2_gen_output0_spg_108_108_struct_000037_spg108_relaxed.cif,0.67695117,-5.714380775392756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(NiO3)2_gen_output0_spg_108_108_struct_000037_spg108_relaxed.cif,-0.8864038,Sr(NiO3)2_gen_output0_spg_108_108_struct_000037_spg108,2.4444444444444446,2.3147407395555177
CrystalFormer-alex20,formula_SmGdAg_gen_output0_spg_107_107_struct_000111_spg107_relaxed.cif,0.00070189685,-6.931244622079119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGdAg_gen_output0_spg_107_107_struct_000111_spg107_relaxed.cif,-0.17323592,SmGdAg_gen_output0_spg_107_107_struct_000111_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sr2Al4InAg3_gen_output0_spg_115_115_struct_000025_spg115_relaxed.cif,-0.0006237924,-6.82915207290426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Al4InAg3_gen_output0_spg_115_115_struct_000025_spg115_relaxed.cif,-0.29847008,Sr2Al4InAg3_gen_output0_spg_115_115_struct_000025_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Sr2TlSn4Pt3_gen_output0_spg_115_115_struct_000117_spg115_relaxed.cif,0.0008027777,-0.9516063415146698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2TlSn4Pt3_gen_output0_spg_115_115_struct_000117_spg115_relaxed.cif,-0.63369775,Sr2TlSn4Pt3_gen_output0_spg_115_115_struct_000117_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_SmIn2PbO6_gen_output0_spg_146_146_struct_000039_spg146_relaxed.cif,0.9985179,-10.035118519275692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmIn2PbO6_gen_output0_spg_146_146_struct_000039_spg146_relaxed.cif,-2.343983,SmIn2PbO6_gen_output0_spg_146_146_struct_000039_spg146,4.2,1.4696938456699067
CrystalFormer-alex20,formula_SrAgPd_gen_output3_spg_62_62_struct_000030_spg62_relaxed.cif,5.9977174e-05,1.2961318565667032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrAgPd_gen_output3_spg_62_62_struct_000030_spg62_relaxed.cif,-0.49390018,SrAgPd_gen_output3_spg_62_62_struct_000030_spg62,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sr2CdSb3Pd4_gen_output1_spg_115_115_struct_000014_spg115_relaxed.cif,-0.00058071315,-0.0462461404472709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2CdSb3Pd4_gen_output1_spg_115_115_struct_000014_spg115_relaxed.cif,-0.77248824,Sr2CdSb3Pd4_gen_output1_spg_115_115_struct_000014_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Ta2CoSi3_gen_output0_spg_35_35_struct_000012_spg35_relaxed.cif,0.00020807609,-1.958283023590056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2CoSi3_gen_output0_spg_35_35_struct_000012_spg35_relaxed.cif,-0.39815497,Ta2CoSi3_gen_output0_spg_35_35_struct_000012_spg35,3.3333333333333335,1.3743685418725535
CrystalFormer-alex20,formula_Sr3Li2Ga_gen_output0_spg_167_167_struct_000075_spg167_relaxed.cif,-0.002290748,-8.864319760543978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3Li2Ga_gen_output0_spg_167_167_struct_000075_spg167_relaxed.cif,-0.14124942,Sr3Li2Ga_gen_output0_spg_167_167_struct_000075_spg167,4.0,2.0
CrystalFormer-alex20,formula_SrHoIrO4_gen_output2_spg_107_107_struct_000006_spg107_relaxed.cif,-0.000116080046,-4.4574706223974925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrHoIrO4_gen_output2_spg_107_107_struct_000006_spg107_relaxed.cif,-2.6139932,SrHoIrO4_gen_output2_spg_107_107_struct_000006_spg107,2.142857142857143,1.64130361329658
CrystalFormer-alex20,formula_SmYNiRh_gen_output4_spg_38_38_struct_000037_spg38_relaxed.cif,-0.0005380064,-0.0064662079778957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmYNiRh_gen_output4_spg_38_38_struct_000037_spg38_relaxed.cif,-0.6062763,SmYNiRh_gen_output4_spg_38_38_struct_000037_spg38,5.5,2.0615528128088303
CrystalFormer-alex20,formula_SmSc2_gen_output3_spg_227_227_struct_000041_spg227_relaxed.cif,-0.0018441342,-2.434164903659928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSc2_gen_output3_spg_227_227_struct_000041_spg227_relaxed.cif,-0.022712022,SmSc2_gen_output3_spg_227_227_struct_000041_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_SrLi2Si_gen_output1_spg_59_59_struct_000015_spg59_relaxed.cif,-0.0009468049,-9.687673162247897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLi2Si_gen_output1_spg_59_59_struct_000015_spg59_relaxed.cif,-0.2766224,SrLi2Si_gen_output1_spg_59_59_struct_000015_spg59,7.5,2.598076211353316
CrystalFormer-alex20,formula_Sr2V2O3_gen_output0_spg_46_46_struct_000040_spg46_relaxed.cif,0.0022575632,-3.917495976378081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2V2O3_gen_output0_spg_46_46_struct_000040_spg46_relaxed.cif,-2.1388752,Sr2V2O3_gen_output0_spg_46_46_struct_000040_spg46,3.142857142857143,3.6811710647786073
CrystalFormer-alex20,formula_SrCaRhO4_gen_output0_spg_107_107_struct_000202_spg107_relaxed.cif,-0.0038298145,-6.647138003909403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCaRhO4_gen_output0_spg_107_107_struct_000202_spg107_relaxed.cif,-2.343048,SrCaRhO4_gen_output0_spg_107_107_struct_000202_spg107,2.0,1.6903085094570331
CrystalFormer-alex20,formula_SmGdY2_gen_output0_spg_166_166_struct_000077_spg166_relaxed.cif,-0.0004936904,-0.6425862201704705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGdY2_gen_output0_spg_166_166_struct_000077_spg166_relaxed.cif,0.033909574,SmGdY2_gen_output0_spg_166_166_struct_000077_spg166,12.0,0.0
CrystalFormer-alex20,formula_SmRh_gen_output17_spg_62_62_struct_000018_spg62_relaxed.cif,-0.0011725575,-7.045363920225027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmRh_gen_output17_spg_62_62_struct_000018_spg62_relaxed.cif,-0.72071254,SmRh_gen_output17_spg_62_62_struct_000018_spg62,7.0,0.0
CrystalFormer-alex20,formula_SmSi_gen_output1_spg_38_38_struct_000041_spg38_relaxed.cif,-0.00025746226,-1.2330775426189368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSi_gen_output1_spg_38_38_struct_000041_spg38_relaxed.cif,-0.723418,SmSi_gen_output1_spg_38_38_struct_000041_spg38,4.5,2.5
CrystalFormer-alex20,formula_SmIn_gen_output0_spg_51_51_struct_000049_spg51_relaxed.cif,-0.00025697798,-1.2279286006330322e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmIn_gen_output0_spg_51_51_struct_000049_spg51_relaxed.cif,-0.45547494,SmIn_gen_output0_spg_51_51_struct_000049_spg51,8.0,0.0
CrystalFormer-alex20,formula_SmYRh_gen_output6_spg_14_14_struct_000072_spg14_relaxed.cif,-0.00028523803,-1.055303019059956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmYRh_gen_output6_spg_14_14_struct_000072_spg14_relaxed.cif,-0.6359898,SmYRh_gen_output6_spg_14_14_struct_000072_spg14,3.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_Sr(LiCd)2_gen_output13_spg_139_139_struct_000055_spg139_relaxed.cif,-0.0021815486,-0.8330982416188464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(LiCd)2_gen_output13_spg_139_139_struct_000055_spg139_relaxed.cif,-0.22798748,Sr(LiCd)2_gen_output13_spg_139_139_struct_000055_spg139,7.2,5.418486873657627
CrystalFormer-alex20,formula_Sr3Zn3Pt_gen_output5_spg_12_12_struct_000007_spg12_relaxed.cif,-0.0009802505,-6.644010651985532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3Zn3Pt_gen_output5_spg_12_12_struct_000007_spg12_relaxed.cif,-0.46130884,Sr3Zn3Pt_gen_output5_spg_12_12_struct_000007_spg12,4.857142857142857,2.5314350209527645
CrystalFormer-alex20,formula_SrRhCl4_gen_output2_spg_141_141_struct_000015_spg141_relaxed.cif,-0.001966752,-1.856368389631984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrRhCl4_gen_output2_spg_141_141_struct_000015_spg141_relaxed.cif,-1.9029975,SrRhCl4_gen_output2_spg_141_141_struct_000015_spg141,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_SrErAu_gen_output2_spg_129_129_struct_000029_spg129_relaxed.cif,-9.679794e-05,-5.327551520247087e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrErAu_gen_output2_spg_129_129_struct_000029_spg129_relaxed.cif,-0.63161683,SrErAu_gen_output2_spg_129_129_struct_000029_spg129,3.0,1.4142135623730951
CrystalFormer-alex20,formula_Sr(Li5Cd)2_gen_output0_spg_69_69_struct_000037_spg69_relaxed.cif,-0.004834406,-1.1097972707029368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(Li5Cd)2_gen_output0_spg_69_69_struct_000037_spg69_relaxed.cif,-0.056994066,Sr(Li5Cd)2_gen_output0_spg_69_69_struct_000037_spg69,7.6923076923076925,4.285657931441267
CrystalFormer-alex20,formula_SmCuSn3_gen_output0_spg_57_57_struct_000011_spg57_relaxed.cif,0.0010812543,-1.18869327143579e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmCuSn3_gen_output0_spg_57_57_struct_000011_spg57_relaxed.cif,-0.38728052,SmCuSn3_gen_output0_spg_57_57_struct_000011_spg57,6.2,3.1240998703626612
CrystalFormer-alex20,formula_SrScAlGe2_gen_output0_spg_119_119_struct_000236_spg119_relaxed.cif,-0.0007984787,-0.2771439141283746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrScAlGe2_gen_output0_spg_119_119_struct_000236_spg119_relaxed.cif,-0.6399678,SrScAlGe2_gen_output0_spg_119_119_struct_000236_spg119,4.8,1.6
CrystalFormer-alex20,formula_SmSnAuSe5_gen_output0_spg_9_9_struct_000044_spg9_relaxed.cif,0.99878836,-0.0236554917193535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSnAuSe5_gen_output0_spg_9_9_struct_000044_spg9_relaxed.cif,-0.97924984,SmSnAuSe5_gen_output0_spg_9_9_struct_000044_spg9,3.0,1.6583123951777
CrystalFormer-alex20,formula_Sm8CdSn5_gen_output1_spg_82_82_struct_000000_spg82_relaxed.cif,0.00042875856,5.1338660722320936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sm8CdSn5_gen_output1_spg_82_82_struct_000000_spg82_relaxed.cif,-0.6509127,Sm8CdSn5_gen_output1_spg_82_82_struct_000000_spg82,6.571428571428571,1.293626448305345
CrystalFormer-alex20,formula_SmAu_gen_output8_spg_221_221_struct_000027_spg221_relaxed.cif,-0.00037277862,-5.9416967515762975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAu_gen_output8_spg_221_221_struct_000027_spg221_relaxed.cif,-0.7824899,SmAu_gen_output8_spg_221_221_struct_000027_spg221,8.0,0.0
CrystalFormer-alex20,formula_Sr2LiPd6_gen_output4_spg_65_65_struct_000009_spg65_relaxed.cif,-0.00085081905,-0.670919485254539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2LiPd6_gen_output4_spg_65_65_struct_000009_spg65_relaxed.cif,-0.5144967,Sr2LiPd6_gen_output4_spg_65_65_struct_000009_spg65,6.888888888888889,3.813556067051225
CrystalFormer-alex20,formula_SmSc2In_gen_output0_spg_119_119_struct_000192_spg119_relaxed.cif,-0.00058608875,-0.0696263304370203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSc2In_gen_output0_spg_119_119_struct_000192_spg119_relaxed.cif,-0.2386049,SmSc2In_gen_output0_spg_119_119_struct_000192_spg119,12.0,0.0
CrystalFormer-alex20,formula_SmHgPt2_gen_output12_spg_62_62_struct_000084_spg62_relaxed.cif,-0.00087444857,-1.2604579615020897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmHgPt2_gen_output12_spg_62_62_struct_000084_spg62_relaxed.cif,-0.78246033,SmHgPt2_gen_output12_spg_62_62_struct_000084_spg62,7.5,1.5
CrystalFormer-alex20,formula_Sr(LiCd)3_gen_output0_spg_176_176_struct_000142_spg176_relaxed.cif,-0.002744168,-1.596421927602458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(LiCd)3_gen_output0_spg_176_176_struct_000142_spg176_relaxed.cif,-0.21000831,Sr(LiCd)3_gen_output0_spg_176_176_struct_000142_spg176,4.285714285714286,3.1493439550069433
CrystalFormer-alex20,formula_SrMoO6_gen_output0_spg_9_9_struct_000079_spg9_relaxed.cif,0.99935937,-0.0765012599222083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMoO6_gen_output0_spg_9_9_struct_000079_spg9_relaxed.cif,-1.6050073,SrMoO6_gen_output0_spg_9_9_struct_000079_spg9,2.0,1.8027756377319946
CrystalFormer-alex20,formula_Sr3CaO4_gen_output0_spg_13_13_struct_000134_spg13_relaxed.cif,0.99782205,-0.0562376839575366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3CaO4_gen_output0_spg_13_13_struct_000134_spg13_relaxed.cif,-3.155706,Sr3CaO4_gen_output0_spg_13_13_struct_000134_spg13,6.0,0.0
CrystalFormer-alex20,formula_SmPPd_gen_output0_spg_109_109_struct_000074_spg109_relaxed.cif,0.00019041821,-0.0501274013233104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmPPd_gen_output0_spg_109_109_struct_000074_spg109_relaxed.cif,-1.2126173,SmPPd_gen_output0_spg_109_109_struct_000074_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_SnIrAuS4_gen_output0_spg_9_9_struct_000008_spg9_relaxed.cif,1.0011445,-0.6984328244144434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnIrAuS4_gen_output0_spg_9_9_struct_000008_spg9_relaxed.cif,-0.51681185,SnIrAuS4_gen_output0_spg_9_9_struct_000008_spg9,2.0,1.4142135623730951
CrystalFormer-alex20,formula_SmDyCuPd_gen_output3_spg_216_216_struct_000032_spg216_relaxed.cif,-0.00036764145,-0.6089697553832193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyCuPd_gen_output3_spg_216_216_struct_000032_spg216_relaxed.cif,-0.52670777,SmDyCuPd_gen_output3_spg_216_216_struct_000032_spg216,8.0,0.0
CrystalFormer-alex20,formula_SmTm3In2_gen_output0_spg_26_26_struct_000027_spg26_relaxed.cif,0.00016780198,-5.773186436194079e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTm3In2_gen_output0_spg_26_26_struct_000027_spg26_relaxed.cif,-0.3466069,SmTm3In2_gen_output0_spg_26_26_struct_000027_spg26,8.0,4.242640687119285
CrystalFormer-alex20,formula_SmMg6Rh_gen_output0_spg_200_200_struct_000129_spg200_relaxed.cif,-4.07435e-05,-3.116336960913218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmMg6Rh_gen_output0_spg_200_200_struct_000129_spg200_relaxed.cif,-0.097562134,SmMg6Rh_gen_output0_spg_200_200_struct_000129_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_SrCuS_gen_output0_spg_109_109_struct_000182_spg109_relaxed.cif,0.9958744,-0.0886654633625037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCuS_gen_output0_spg_109_109_struct_000182_spg109_relaxed.cif,-1.3278674,SrCuS_gen_output0_spg_109_109_struct_000182_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_SmAgAu_gen_output2_spg_194_194_struct_000071_spg194_relaxed.cif,-0.00023498014,-0.9190552526692978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAgAu_gen_output2_spg_194_194_struct_000071_spg194_relaxed.cif,-0.5273053,SmAgAu_gen_output2_spg_194_194_struct_000071_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_SrCaYFeO4_gen_output1_spg_7_7_struct_000000_spg7_relaxed.cif,0.99959624,-0.0907972489001283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCaYFeO4_gen_output1_spg_7_7_struct_000000_spg7_relaxed.cif,-2.8425982,SrCaYFeO4_gen_output1_spg_7_7_struct_000000_spg7,3.0,1.0
CrystalFormer-alex20,formula_Sr2Zn16Ag_gen_output3_spg_160_160_struct_000020_spg160_relaxed.cif,-0.0015604198,6.894302142639565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Zn16Ag_gen_output3_spg_160_160_struct_000020_spg160_relaxed.cif,-0.19940712,Sr2Zn16Ag_gen_output3_spg_160_160_struct_000020_spg160,9.368421052631579,2.6199744136112932
CrystalFormer-alex20,formula_SmTe_gen_output0_spg_13_13_struct_000034_spg13_relaxed.cif,0.0012806393,-0.4606070802412697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTe_gen_output0_spg_13_13_struct_000034_spg13_relaxed.cif,-1.5349705,SmTe_gen_output0_spg_13_13_struct_000034_spg13,6.0,0.0
CrystalFormer-alex20,formula_SrCdIn_gen_output1_spg_8_8_struct_000027_spg8_relaxed.cif,-0.002780255,-0.0196083608588516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCdIn_gen_output1_spg_8_8_struct_000027_spg8_relaxed.cif,-0.39862615,SrCdIn_gen_output1_spg_8_8_struct_000027_spg8,6.666666666666667,3.7712361663282534
CrystalFormer-alex20,formula_SmAlAu3_gen_output0_spg_108_108_struct_000032_spg108_relaxed.cif,0.0003452599,-0.0547288819489298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAlAu3_gen_output0_spg_108_108_struct_000032_spg108_relaxed.cif,-0.6680243,SmAlAu3_gen_output0_spg_108_108_struct_000032_spg108,3.6,1.3564659966250538
CrystalFormer-alex20,formula_Ta2ReMo_gen_output56_spg_225_225_struct_000059_spg225_relaxed.cif,0.00094463304,-1.1841578190847197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2ReMo_gen_output56_spg_225_225_struct_000059_spg225_relaxed.cif,-0.34560388,Ta2ReMo_gen_output56_spg_225_225_struct_000059_spg225,8.0,0.0
CrystalFormer-alex20,formula_Ta4AlB_gen_output0_spg_124_124_struct_000025_spg124_relaxed.cif,-6.63735e-05,2.3738975826636404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta4AlB_gen_output0_spg_124_124_struct_000025_spg124_relaxed.cif,-0.3706087,Ta4AlB_gen_output0_spg_124_124_struct_000025_spg124,4.666666666666667,3.7712361663282534
CrystalFormer-alex20,formula_SrRhF4_gen_output0_spg_88_88_struct_000047_spg88_relaxed.cif,-0.00037764385,-2.009625619803864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrRhF4_gen_output0_spg_88_88_struct_000047_spg88_relaxed.cif,-2.8474152,SrRhF4_gen_output0_spg_88_88_struct_000047_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_SrH8Rh3_gen_output2_spg_148_148_struct_000045_spg148_relaxed.cif,-0.0004563518,-6.163012701436882e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrH8Rh3_gen_output2_spg_148_148_struct_000045_spg148_relaxed.cif,-0.37333518,SrH8Rh3_gen_output2_spg_148_148_struct_000045_spg148,2.8333333333333335,1.6749792701868151
CrystalFormer-alex20,formula_SmCuSn_gen_output1_spg_186_186_struct_000022_spg186_relaxed.cif,0.0005808808,-0.0202187571271129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmCuSn_gen_output1_spg_186_186_struct_000022_spg186_relaxed.cif,-0.5981331,SmCuSn_gen_output1_spg_186_186_struct_000022_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SrNiO7_gen_output0_spg_3_3_struct_000045_spg3_relaxed.cif,0.9991534,-5.576483510394851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrNiO7_gen_output0_spg_3_3_struct_000045_spg3_relaxed.cif,-0.8087368,SrNiO7_gen_output0_spg_3_3_struct_000045_spg3,1.7777777777777777,0.9162456945817024
CrystalFormer-alex20,formula_SmGdZn_gen_output2_spg_107_107_struct_000003_spg107_relaxed.cif,-0.0006403737,-0.0069470107741789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGdZn_gen_output2_spg_107_107_struct_000003_spg107_relaxed.cif,-0.18591212,SmGdZn_gen_output2_spg_107_107_struct_000003_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_SrZn2P2H_gen_output0_spg_180_180_struct_000076_spg180_relaxed.cif,1.0004565,-18.872745572696164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZn2P2H_gen_output0_spg_180_180_struct_000076_spg180_relaxed.cif,-0.55751514,SrZn2P2H_gen_output0_spg_180_180_struct_000076_spg180,3.6666666666666665,0.4714045207910317
CrystalFormer-alex20,formula_SrYCoCuO7_gen_output0_spg_9_9_struct_000091_spg9_relaxed.cif,0.99909246,-0.9138309489243548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrYCoCuO7_gen_output0_spg_9_9_struct_000091_spg9_relaxed.cif,-1.90467,SrYCoCuO7_gen_output0_spg_9_9_struct_000091_spg9,2.5454545454545454,2.0610516452281153
CrystalFormer-alex20,formula_SmSnPb_gen_output2_spg_63_63_struct_000043_spg63_relaxed.cif,-0.000111967325,-0.0137394658965203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSnPb_gen_output2_spg_63_63_struct_000043_spg63_relaxed.cif,-0.51638144,SmSnPb_gen_output2_spg_63_63_struct_000043_spg63,8.0,1.632993161855452
CrystalFormer-alex20,formula_Sr12BiPt6_gen_output0_spg_204_204_struct_000015_spg204_relaxed.cif,-0.0003145449,-0.8031448633980944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr12BiPt6_gen_output0_spg_204_204_struct_000015_spg204_relaxed.cif,-0.7248472,Sr12BiPt6_gen_output0_spg_204_204_struct_000015_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_SmScInRu_gen_output0_spg_9_9_struct_000046_spg9_relaxed.cif,0.005550768,-9.394242775394424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmScInRu_gen_output0_spg_9_9_struct_000046_spg9_relaxed.cif,-1.9318793,SmScInRu_gen_output0_spg_9_9_struct_000046_spg9,1.75,0.82915619758885
CrystalFormer-alex20,formula_Sr2InBiO6_gen_output1_spg_14_14_struct_000031_spg14_relaxed.cif,1.0003496,-1.8356176234121057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2InBiO6_gen_output1_spg_14_14_struct_000031_spg14_relaxed.cif,-2.3501458,Sr2InBiO6_gen_output1_spg_14_14_struct_000031_spg14,3.2,1.5999999999999999
CrystalFormer-alex20,formula_SmSi2TcRu_gen_output0_spg_119_119_struct_000212_spg119_relaxed.cif,-0.0005518086,-1.17300290251563e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSi2TcRu_gen_output0_spg_119_119_struct_000212_spg119_relaxed.cif,-0.7458391,SmSi2TcRu_gen_output0_spg_119_119_struct_000212_spg119,7.2,5.418486873657627
CrystalFormer-alex20,formula_Ta2FeB2_gen_output0_spg_127_127_struct_000137_spg127_relaxed.cif,0.00032320246,-1.632035967775143e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2FeB2_gen_output0_spg_127_127_struct_000137_spg127_relaxed.cif,-0.67841613,Ta2FeB2_gen_output0_spg_127_127_struct_000137_spg127,3.6,2.244994432064365
CrystalFormer-alex20,formula_Sr2AgHg2Bi5_gen_output0_spg_72_72_struct_000059_spg72_relaxed.cif,0.00021702051,-0.7944685670631573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2AgHg2Bi5_gen_output0_spg_72_72_struct_000059_spg72_relaxed.cif,-0.32527667,Sr2AgHg2Bi5_gen_output0_spg_72_72_struct_000059_spg72,5.0,1.0954451150103321
CrystalFormer-alex20,formula_SmAgP2O7_gen_output0_spg_5_5_struct_000033_spg5_relaxed.cif,0.9984591,-0.2927619028428885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAgP2O7_gen_output0_spg_5_5_struct_000033_spg5_relaxed.cif,-1.7213335,SmAgP2O7_gen_output0_spg_5_5_struct_000033_spg5,2.0,1.5374122295716148
CrystalFormer-alex20,formula_SrLaSi2(NO2)2_gen_output0_spg_118_118_struct_000012_spg118_relaxed.cif,0.9986526,-10.476283022687117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLaSi2(NO2)2_gen_output0_spg_118_118_struct_000012_spg118_relaxed.cif,-1.9646949,SrLaSi2(NO2)2_gen_output0_spg_118_118_struct_000012_spg118,2.2,2.1354156504062622
CrystalFormer-alex20,formula_SmYAgHg_gen_output5_spg_216_216_struct_000056_spg216_relaxed.cif,-0.000413388,-7.704241211917831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmYAgHg_gen_output5_spg_216_216_struct_000056_spg216_relaxed.cif,-0.3877647,SmYAgHg_gen_output5_spg_216_216_struct_000056_spg216,8.0,0.0
CrystalFormer-alex20,formula_SrCl2_gen_output0_spg_58_58_struct_000035_spg58_relaxed.cif,1.0000122,7.79788925583649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCl2_gen_output0_spg_58_58_struct_000035_spg58_relaxed.cif,-2.8628626,SrCl2_gen_output0_spg_58_58_struct_000035_spg58,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SrLi4Cu3F12_gen_output1_spg_204_204_struct_000024_spg204_relaxed.cif,1.0001435,3.257342156042118e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLi4Cu3F12_gen_output1_spg_204_204_struct_000024_spg204_relaxed.cif,-2.7430801,SrLi4Cu3F12_gen_output1_spg_204_204_struct_000024_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_SmDy3Al8_gen_output3_spg_156_156_struct_000005_spg156_relaxed.cif,0.00032382458,8.055869313101319e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDy3Al8_gen_output3_spg_156_156_struct_000005_spg156_relaxed.cif,-0.5175767,SmDy3Al8_gen_output3_spg_156_156_struct_000005_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_SrCa2FeO5_gen_output2_spg_140_140_struct_000032_spg140_relaxed.cif,0.99804735,-1.4114379216668655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCa2FeO5_gen_output2_spg_140_140_struct_000032_spg140_relaxed.cif,-2.594776,SrCa2FeO5_gen_output2_spg_140_140_struct_000032_spg140,3.3333333333333335,2.748737083745107
CrystalFormer-alex20,formula_Ta4BeSi_gen_output0_spg_124_124_struct_000001_spg124_relaxed.cif,-2.4557114e-05,-2.03223804111872e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta4BeSi_gen_output0_spg_124_124_struct_000001_spg124_relaxed.cif,-0.38792765,Ta4BeSi_gen_output0_spg_124_124_struct_000001_spg124,6.0,2.8284271247461903
CrystalFormer-alex20,formula_SmHo9Er2_gen_output0_spg_191_191_struct_000000_spg191_relaxed.cif,-0.0008950159,-0.8230670927286765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmHo9Er2_gen_output0_spg_191_191_struct_000000_spg191_relaxed.cif,0.029021591,SmHo9Er2_gen_output0_spg_191_191_struct_000000_spg191,8.0,3.24037034920393
CrystalFormer-alex20,formula_SmAl2Au3_gen_output2_spg_63_63_struct_000045_spg63_relaxed.cif,0.00014863908,-0.3114922104515156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAl2Au3_gen_output2_spg_63_63_struct_000045_spg63_relaxed.cif,-0.62983185,SmAl2Au3_gen_output2_spg_63_63_struct_000045_spg63,4.166666666666667,2.034425935955617
CrystalFormer-alex20,formula_Sr3CaO12_gen_output0_spg_3_3_struct_000049_spg3_relaxed.cif,0.9971591,-2.060025202383636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3CaO12_gen_output0_spg_3_3_struct_000049_spg3_relaxed.cif,-1.6555669,Sr3CaO12_gen_output0_spg_3_3_struct_000049_spg3,2.5,2.0615528128088303
CrystalFormer-alex20,formula_SmPOsF_gen_output6_spg_129_129_struct_000015_spg129_relaxed.cif,0.0009941608,-1.237925744623425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmPOsF_gen_output6_spg_129_129_struct_000015_spg129_relaxed.cif,-2.0029545,SmPOsF_gen_output6_spg_129_129_struct_000015_spg129,4.0,0.0
CrystalFormer-alex20,formula_Sr2RhF6_gen_output0_spg_136_136_struct_000038_spg136_relaxed.cif,-0.0016222559,-1.6781413114303505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2RhF6_gen_output0_spg_136_136_struct_000038_spg136_relaxed.cif,-3.3608947,Sr2RhF6_gen_output0_spg_136_136_struct_000038_spg136,3.5555555555555554,1.892154040658489
CrystalFormer-alex20,formula_SrLiGaO4_gen_output0_spg_107_107_struct_000238_spg107_relaxed.cif,1.0000653,-9.05758224726362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLiGaO4_gen_output0_spg_107_107_struct_000238_spg107_relaxed.cif,-1.7767706,SrLiGaO4_gen_output0_spg_107_107_struct_000238_spg107,1.8571428571428572,1.3552618543578767
CrystalFormer-alex20,formula_SrSmTcO4_gen_output2_spg_107_107_struct_000000_spg107_relaxed.cif,-0.00012714043,-5.119214775617945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrSmTcO4_gen_output2_spg_107_107_struct_000000_spg107_relaxed.cif,-2.8335743,SrSmTcO4_gen_output2_spg_107_107_struct_000000_spg107,2.0,1.3093073414159542
CrystalFormer-alex20,formula_SrCa2Cl6_gen_output0_spg_162_162_struct_000009_spg162_relaxed.cif,1.0001651,-0.5320144811614141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCa2Cl6_gen_output0_spg_162_162_struct_000009_spg162_relaxed.cif,-2.7920303,SrCa2Cl6_gen_output0_spg_162_162_struct_000009_spg162,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SmHoAgRh_gen_output6_spg_216_216_struct_000062_spg216_relaxed.cif,-0.0002688095,-8.766322732011499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmHoAgRh_gen_output6_spg_216_216_struct_000062_spg216_relaxed.cif,-0.52475756,SmHoAgRh_gen_output6_spg_216_216_struct_000062_spg216,8.0,0.0
CrystalFormer-alex20,formula_Sr3Cu3Pb4_gen_output0_spg_220_220_struct_000044_spg220_relaxed.cif,-0.00076427683,1.420611329479457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3Cu3Pb4_gen_output0_spg_220_220_struct_000044_spg220_relaxed.cif,-0.29351893,Sr3Cu3Pb4_gen_output0_spg_220_220_struct_000044_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_SrLi2Cd5_gen_output3_spg_71_71_struct_000041_spg71_relaxed.cif,-0.0026909783,-1.1205403643517521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLi2Cd5_gen_output3_spg_71_71_struct_000041_spg71_relaxed.cif,-0.2825515,SrLi2Cd5_gen_output3_spg_71_71_struct_000041_spg71,5.0,3.2015621187164243
CrystalFormer-alex20,formula_Sr(IrPb)2_gen_output1_spg_129_129_struct_000019_spg129_relaxed.cif,-0.00015941262,-0.6445844001533514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(IrPb)2_gen_output1_spg_129_129_struct_000019_spg129_relaxed.cif,0.0011993796,Sr(IrPb)2_gen_output1_spg_129_129_struct_000019_spg129,6.8,4.621688003316537
CrystalFormer-alex20,formula_SmNi2_gen_output0_spg_227_227_struct_000030_spg227_relaxed.cif,0.0005500987,1.1505716887374182e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmNi2_gen_output0_spg_227_227_struct_000030_spg227_relaxed.cif,-0.36309883,SmNi2_gen_output0_spg_227_227_struct_000030_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_SrF2_gen_output0_spg_136_136_struct_000183_spg136_relaxed.cif,0.0053866915,-1.299875046849715e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrF2_gen_output0_spg_136_136_struct_000183_spg136_relaxed.cif,-4.1556945,SrF2_gen_output0_spg_136_136_struct_000183_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SrAl3(ZnIn)2_gen_output6_spg_1_1_struct_000027_spg1_relaxed.cif,-0.0003753081,-0.714931072572007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrAl3(ZnIn)2_gen_output6_spg_1_1_struct_000027_spg1_relaxed.cif,-0.23530012,SrAl3(ZnIn)2_gen_output6_spg_1_1_struct_000027_spg1,4.875,0.5994789404140899
CrystalFormer-alex20,formula_SrZn2Rh_gen_output7_spg_166_166_struct_000087_spg166_relaxed.cif,-0.00039104372,-0.710710655381246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZn2Rh_gen_output7_spg_166_166_struct_000087_spg166_relaxed.cif,-0.43769634,SrZn2Rh_gen_output7_spg_166_166_struct_000087_spg166,6.5,0.8660254037844386
CrystalFormer-alex20,formula_SnF4_gen_output0_spg_19_19_struct_000057_spg19_relaxed.cif,1.0003229,-0.7117767277483372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnF4_gen_output0_spg_19_19_struct_000057_spg19_relaxed.cif,-2.693823,SnF4_gen_output0_spg_19_19_struct_000057_spg19,2.2,1.4696938456699067
CrystalFormer-alex20,formula_SmScInGe_gen_output1_spg_38_38_struct_000068_spg38_relaxed.cif,-0.00026033074,-0.0531253084956465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmScInGe_gen_output1_spg_38_38_struct_000068_spg38_relaxed.cif,-0.6388373,SmScInGe_gen_output1_spg_38_38_struct_000068_spg38,5.25,2.0463381929681126
CrystalFormer-alex20,formula_Sr2Ni4SnSb3_gen_output0_spg_115_115_struct_000159_spg115_relaxed.cif,-0.00017797574,-0.4087534440196264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Ni4SnSb3_gen_output0_spg_115_115_struct_000159_spg115_relaxed.cif,-0.55716753,Sr2Ni4SnSb3_gen_output0_spg_115_115_struct_000159_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Sn2Pd_gen_output0_spg_205_205_struct_000045_spg205_relaxed.cif,0.00041045994,-4.2223128101682674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sn2Pd_gen_output0_spg_205_205_struct_000045_spg205_relaxed.cif,-0.3877306,Sn2Pd_gen_output0_spg_205_205_struct_000045_spg205,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sr4GeRh3_gen_output0_spg_25_25_struct_000061_spg25_relaxed.cif,-0.0007116683,-0.1017255152489043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr4GeRh3_gen_output0_spg_25_25_struct_000061_spg25_relaxed.cif,-0.4575374,Sr4GeRh3_gen_output0_spg_25_25_struct_000061_spg25,4.25,2.277608394786075
CrystalFormer-alex20,formula_Sr2NdZn6_gen_output0_spg_191_191_struct_000040_spg191_relaxed.cif,-0.0019278899,-0.6526757693282744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2NdZn6_gen_output0_spg_191_191_struct_000040_spg191_relaxed.cif,-0.2781932,Sr2NdZn6_gen_output0_spg_191_191_struct_000040_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Ta(CoAs2)2_gen_output0_spg_122_122_struct_000265_spg122_relaxed.cif,0.0009351112,-2.3659335357421667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta(CoAs2)2_gen_output0_spg_122_122_struct_000265_spg122_relaxed.cif,-0.354078,Ta(CoAs2)2_gen_output0_spg_122_122_struct_000265_spg122,4.571428571428571,1.9166296949998196
CrystalFormer-alex20,formula_SrLi2TiO4_gen_output0_spg_121_121_struct_000116_spg121_relaxed.cif,1.0003189,-2.9456894650859094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLi2TiO4_gen_output0_spg_121_121_struct_000116_spg121_relaxed.cif,-3.0687563,SrLi2TiO4_gen_output0_spg_121_121_struct_000116_spg121,2.5,1.5
CrystalFormer-alex20,formula_SrTiO4_gen_output0_spg_88_88_struct_000005_spg88_relaxed.cif,1.0002118,-1.6245887244812225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrTiO4_gen_output0_spg_88_88_struct_000005_spg88_relaxed.cif,-2.828202,SrTiO4_gen_output0_spg_88_88_struct_000005_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_SrLi7Cd2_gen_output0_spg_157_157_struct_000001_spg157_relaxed.cif,-0.003973078,-0.0341504821979583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLi7Cd2_gen_output0_spg_157_157_struct_000001_spg157_relaxed.cif,-0.080302685,SrLi7Cd2_gen_output0_spg_157_157_struct_000001_spg157,6.5,2.5787593916455256
CrystalFormer-alex20,formula_SmAu3_gen_output0_spg_223_223_struct_000034_spg223_relaxed.cif,0.00097623095,-6.713333786544645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAu3_gen_output0_spg_223_223_struct_000034_spg223_relaxed.cif,-0.66279054,SmAu3_gen_output0_spg_223_223_struct_000034_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Ta2Te5WSe_gen_output2_spg_156_156_struct_000036_spg156_relaxed.cif,-0.0133974105,-1.2360699553204946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2Te5WSe_gen_output2_spg_156_156_struct_000036_spg156_relaxed.cif,-0.43758795,Ta2Te5WSe_gen_output2_spg_156_156_struct_000036_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SrBiO3_gen_output0_spg_161_161_struct_000074_spg161_relaxed.cif,0.00021559373,-11.998322270060248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrBiO3_gen_output0_spg_161_161_struct_000074_spg161_relaxed.cif,-2.2417667,SrBiO3_gen_output0_spg_161_161_struct_000074_spg161,3.6,1.9595917942265426
CrystalFormer-alex20,formula_SmGd2Y3_gen_output0_spg_224_224_struct_000002_spg224_relaxed.cif,-0.0010992177,-7.122812646459114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGd2Y3_gen_output0_spg_224_224_struct_000002_spg224_relaxed.cif,-0.0032316893,SmGd2Y3_gen_output0_spg_224_224_struct_000002_spg224,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Sr8AlPb2_gen_output2_spg_71_71_struct_000052_spg71_relaxed.cif,-0.0012955703,-0.4751535464202085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr8AlPb2_gen_output2_spg_71_71_struct_000052_spg71_relaxed.cif,-0.2559238,Sr8AlPb2_gen_output2_spg_71_71_struct_000052_spg71,6.7272727272727275,1.7104443383842527
CrystalFormer-alex20,formula_Sn3I2Cl3_gen_output0_spg_155_155_struct_000190_spg155_relaxed.cif,1.0025125,-0.2658672219471691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sn3I2Cl3_gen_output0_spg_155_155_struct_000190_spg155_relaxed.cif,-1.0620836,Sn3I2Cl3_gen_output0_spg_155_155_struct_000190_spg155,2.25,0.4330127018922193
CrystalFormer-alex20,formula_Sr3UP4_gen_output0_spg_13_13_struct_000029_spg13_relaxed.cif,0.0007388629,-8.33394300681402e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3UP4_gen_output0_spg_13_13_struct_000029_spg13_relaxed.cif,-1.0566218,Sr3UP4_gen_output0_spg_13_13_struct_000029_spg13,3.25,2.165063509461097
CrystalFormer-alex20,formula_SrAl4Fe_gen_output0_spg_51_51_struct_000065_spg51_relaxed.cif,-0.00012136251,-2.2084850007383402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrAl4Fe_gen_output0_spg_51_51_struct_000065_spg51_relaxed.cif,-0.31866074,SrAl4Fe_gen_output0_spg_51_51_struct_000065_spg51,5.833333333333333,2.9674156357941426
CrystalFormer-alex20,formula_SmSnAu_gen_output0_spg_62_62_struct_000042_spg62_relaxed.cif,0.0013314597,-7.1019604743412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSnAu_gen_output0_spg_62_62_struct_000042_spg62_relaxed.cif,-0.7795918,SmSnAu_gen_output0_spg_62_62_struct_000042_spg62,6.666666666666667,3.7712361663282534
CrystalFormer-alex20,formula_SmAgCl5_gen_output1_spg_15_15_struct_000017_spg15_relaxed.cif,0.99945486,-1.2747117394320608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAgCl5_gen_output1_spg_15_15_struct_000017_spg15_relaxed.cif,-1.9282057,SmAgCl5_gen_output1_spg_15_15_struct_000017_spg15,2.857142857142857,1.4568627181693672
CrystalFormer-alex20,formula_Sr2TiGe3Ir4_gen_output0_spg_115_115_struct_000146_spg115_relaxed.cif,-0.00034075603,-0.0756670037177289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2TiGe3Ir4_gen_output0_spg_115_115_struct_000146_spg115_relaxed.cif,-0.6662569,Sr2TiGe3Ir4_gen_output0_spg_115_115_struct_000146_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_SmAu5_gen_output3_spg_8_8_struct_000032_spg8_relaxed.cif,0.0004951954,-0.6113111888276305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAu5_gen_output3_spg_8_8_struct_000032_spg8_relaxed.cif,-0.4658142,SmAu5_gen_output3_spg_8_8_struct_000032_spg8,8.666666666666666,2.2110831935702664
CrystalFormer-alex20,formula_SnTeO3_gen_output0_spg_198_198_struct_000152_spg198_relaxed.cif,0.99886215,-0.0800387267155288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnTeO3_gen_output0_spg_198_198_struct_000152_spg198_relaxed.cif,-1.5293332,SnTeO3_gen_output0_spg_198_198_struct_000152_spg198,1.8,0.9797958971132713
CrystalFormer-alex20,formula_SmDyH4_gen_output1_spg_141_141_struct_000014_spg141_relaxed.cif,2.9753894e-05,-6.213717393754573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyH4_gen_output1_spg_141_141_struct_000014_spg141_relaxed.cif,-0.74278784,SmDyH4_gen_output1_spg_141_141_struct_000014_spg141,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ta2InCo2_gen_output3_spg_127_127_struct_000045_spg127_relaxed.cif,-2.8289855e-05,-1.5043376067727765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2InCo2_gen_output3_spg_127_127_struct_000045_spg127_relaxed.cif,-0.1530215,Ta2InCo2_gen_output3_spg_127_127_struct_000045_spg127,8.0,3.03315017762062
CrystalFormer-alex20,formula_SnGeSe2S_gen_output0_spg_59_59_struct_000047_spg59_relaxed.cif,0.99971306,-1.3719877358980177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnGeSe2S_gen_output0_spg_59_59_struct_000047_spg59_relaxed.cif,-0.2865063,SnGeSe2S_gen_output0_spg_59_59_struct_000047_spg59,2.2,0.7483314773547883
CrystalFormer-alex20,formula_SmBiAu_gen_output0_spg_198_198_struct_000042_spg198_relaxed.cif,4.354492e-05,-0.6318695751295931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmBiAu_gen_output0_spg_198_198_struct_000042_spg198_relaxed.cif,-0.6874075,SmBiAu_gen_output0_spg_198_198_struct_000042_spg198,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SmThCdN_gen_output6_spg_129_129_struct_000063_spg129_relaxed.cif,0.00017575547,3.2398504839584906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmThCdN_gen_output6_spg_129_129_struct_000063_spg129_relaxed.cif,-0.9374435,SmThCdN_gen_output6_spg_129_129_struct_000063_spg129,5.75,1.299038105676658
CrystalFormer-alex20,formula_SmHg2Au_gen_output1_spg_225_225_struct_000049_spg225_relaxed.cif,-0.0014105402,-0.2419711499653946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmHg2Au_gen_output1_spg_225_225_struct_000049_spg225_relaxed.cif,-0.439226,SmHg2Au_gen_output1_spg_225_225_struct_000049_spg225,8.0,0.0
CrystalFormer-alex20,formula_Sr2MgZrS5_gen_output1_spg_36_36_struct_000024_spg36_relaxed.cif,0.9999509,-0.57545801534876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2MgZrS5_gen_output1_spg_36_36_struct_000024_spg36_relaxed.cif,-2.0575168,Sr2MgZrS5_gen_output1_spg_36_36_struct_000024_spg36,3.6666666666666665,2.10818510677892
CrystalFormer-alex20,formula_SmPbAu_gen_output0_spg_186_186_struct_000077_spg186_relaxed.cif,-0.00015128031,-5.803816019754999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmPbAu_gen_output0_spg_186_186_struct_000077_spg186_relaxed.cif,-0.6244695,SmPbAu_gen_output0_spg_186_186_struct_000077_spg186,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_Sr2ZnGaIr2_gen_output0_spg_72_72_struct_000035_spg72_relaxed.cif,0.00075529143,-1.2319501541180734e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2ZnGaIr2_gen_output0_spg_72_72_struct_000035_spg72_relaxed.cif,-0.46704015,Sr2ZnGaIr2_gen_output0_spg_72_72_struct_000035_spg72,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_SrLaVO4_gen_output0_spg_107_107_struct_000108_spg107_relaxed.cif,-0.00044853985,-3.618565016738882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLaVO4_gen_output0_spg_107_107_struct_000108_spg107_relaxed.cif,-3.2020092,SrLaVO4_gen_output0_spg_107_107_struct_000108_spg107,2.0,1.3093073414159542
CrystalFormer-alex20,formula_Sr5AlSn2_gen_output2_spg_140_140_struct_000043_spg140_relaxed.cif,0.0007439181,7.306406931664783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr5AlSn2_gen_output2_spg_140_140_struct_000043_spg140_relaxed.cif,-0.46137917,Sr5AlSn2_gen_output2_spg_140_140_struct_000043_spg140,4.5,2.6457513110645907
CrystalFormer-alex20,formula_SrMnFeAs2_gen_output1_spg_119_119_struct_000024_spg119_relaxed.cif,-0.0016214028,-0.1113132356014933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMnFeAs2_gen_output1_spg_119_119_struct_000024_spg119_relaxed.cif,-0.5789749,SrMnFeAs2_gen_output1_spg_119_119_struct_000024_spg119,4.8,1.6
CrystalFormer-alex20,formula_Sr2InBi3Au4_gen_output0_spg_115_115_struct_000174_spg115_relaxed.cif,0.00039720163,-0.6900803179753022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2InBi3Au4_gen_output0_spg_115_115_struct_000174_spg115_relaxed.cif,-0.46580407,Sr2InBi3Au4_gen_output0_spg_115_115_struct_000174_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_Sr6Cd3In_gen_output0_spg_58_58_struct_000021_spg58_relaxed.cif,-0.0019895919,-0.3465377557179475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr6Cd3In_gen_output0_spg_58_58_struct_000021_spg58_relaxed.cif,-0.2934197,Sr6Cd3In_gen_output0_spg_58_58_struct_000021_spg58,6.0,1.2649110640673518
CrystalFormer-alex20,formula_Sr(InRh)2_gen_output7_spg_139_139_struct_000025_spg139_relaxed.cif,-0.00086287037,-8.815119852963613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(InRh)2_gen_output7_spg_139_139_struct_000025_spg139_relaxed.cif,-0.46176955,Sr(InRh)2_gen_output7_spg_139_139_struct_000025_spg139,6.2,2.9933259094191524
CrystalFormer-alex20,formula_SmCd2Ag3_gen_output7_spg_194_194_struct_000030_spg194_relaxed.cif,-0.00085573643,-1.199856266019254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmCd2Ag3_gen_output7_spg_194_194_struct_000030_spg194_relaxed.cif,-0.22242631,SmCd2Ag3_gen_output7_spg_194_194_struct_000030_spg194,7.666666666666667,3.0368111930481
CrystalFormer-alex20,formula_Ta2Nb3MoW3_gen_output0_spg_46_46_struct_000044_spg46_relaxed.cif,0.0018275976,-0.7666425030745871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2Nb3MoW3_gen_output0_spg_46_46_struct_000044_spg46_relaxed.cif,-0.023403928,Ta2Nb3MoW3_gen_output0_spg_46_46_struct_000044_spg46,3.3333333333333335,1.0540925533894598
CrystalFormer-alex20,formula_SrCd2_gen_output2_spg_227_227_struct_000040_spg227_relaxed.cif,-0.0020858087,2.9015826569404972e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCd2_gen_output2_spg_227_227_struct_000040_spg227_relaxed.cif,-0.3527069,SrCd2_gen_output2_spg_227_227_struct_000040_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Sr4LiP4_gen_output0_spg_137_137_struct_000024_spg137_relaxed.cif,1.0019109,-1.230651595833716e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr4LiP4_gen_output0_spg_137_137_struct_000024_spg137_relaxed.cif,-1.0913984,Sr4LiP4_gen_output0_spg_137_137_struct_000024_spg137,4.0,2.8284271247461903
CrystalFormer-alex20,formula_SrZn2RhS4_gen_output0_spg_121_121_struct_000199_spg121_relaxed.cif,0.9989836,-0.672067856017329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZn2RhS4_gen_output0_spg_121_121_struct_000199_spg121_relaxed.cif,-1.2668604,SrZn2RhS4_gen_output0_spg_121_121_struct_000199_spg121,3.5,0.5
CrystalFormer-alex20,formula_SmInSb_gen_output9_spg_139_139_struct_000067_spg139_relaxed.cif,-0.00010744855,-0.2725107314249517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmInSb_gen_output9_spg_139_139_struct_000067_spg139_relaxed.cif,-0.77333665,SmInSb_gen_output9_spg_139_139_struct_000067_spg139,4.666666666666667,0.4714045207910316
CrystalFormer-alex20,formula_SmTlCdBr6_gen_output0_spg_163_163_struct_000088_spg163_relaxed.cif,0.9943663,-9.769100113978349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTlCdBr6_gen_output0_spg_163_163_struct_000088_spg163_relaxed.cif,-1.6728352,SmTlCdBr6_gen_output0_spg_163_163_struct_000088_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SmErScIn_gen_output2_spg_8_8_struct_000030_spg8_relaxed.cif,-0.00050775334,-0.0619806360844336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmErScIn_gen_output2_spg_8_8_struct_000030_spg8_relaxed.cif,-0.24593195,SmErScIn_gen_output2_spg_8_8_struct_000030_spg8,5.5,2.179449471770337
CrystalFormer-alex20,formula_SrMg2OsN4_gen_output0_spg_31_31_struct_000044_spg31_relaxed.cif,0.00014561415,-0.1234367233532246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMg2OsN4_gen_output0_spg_31_31_struct_000044_spg31_relaxed.cif,-0.637898,SrMg2OsN4_gen_output0_spg_31_31_struct_000044_spg31,2.375,1.4086784586980805
CrystalFormer-alex20,formula_SrZn3(CuCl3)4_gen_output0_spg_155_155_struct_000127_spg155_relaxed.cif,0.9989768,-4.368176857523549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZn3(CuCl3)4_gen_output0_spg_155_155_struct_000127_spg155_relaxed.cif,-1.3532649,SrZn3(CuCl3)4_gen_output0_spg_155_155_struct_000127_spg155,2.85,1.7684739183827396
CrystalFormer-alex20,formula_Sr3Rh2_gen_output0_spg_167_167_struct_000123_spg167_relaxed.cif,-0.0012156442,-1.271650512807457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3Rh2_gen_output0_spg_167_167_struct_000123_spg167_relaxed.cif,-0.29873013,Sr3Rh2_gen_output0_spg_167_167_struct_000123_spg167,5.2,1.4696938456699071
CrystalFormer-alex20,formula_SmSn2Rh3_gen_output6_spg_194_194_struct_000027_spg194_relaxed.cif,0.00017341226,-8.848788766166347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSn2Rh3_gen_output6_spg_194_194_struct_000027_spg194_relaxed.cif,-0.7056179,SmSn2Rh3_gen_output6_spg_194_194_struct_000027_spg194,7.0,2.70801280154532
CrystalFormer-alex20,formula_SnHS5Cl2_gen_output0_spg_7_7_struct_000099_spg7_relaxed.cif,0.9992218,-0.1394674845996814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnHS5Cl2_gen_output0_spg_7_7_struct_000099_spg7_relaxed.cif,-0.71000123,SnHS5Cl2_gen_output0_spg_7_7_struct_000099_spg7,1.4444444444444444,0.6849348892187752
CrystalFormer-alex20,formula_Sm6TmSe8_gen_output52_spg_225_225_struct_000005_spg225_relaxed.cif,-0.00085940585,-1.0375656819719517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sm6TmSe8_gen_output52_spg_225_225_struct_000005_spg225_relaxed.cif,-2.0961833,Sm6TmSe8_gen_output52_spg_225_225_struct_000005_spg225,5.6,0.48989794855663565
CrystalFormer-alex20,formula_SmYHgPt_gen_output0_spg_99_99_struct_000036_spg99_relaxed.cif,-0.0014613718,-0.0247783861127378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmYHgPt_gen_output0_spg_99_99_struct_000036_spg99_relaxed.cif,-0.8556955,SmYHgPt_gen_output0_spg_99_99_struct_000036_spg99,8.25,0.4330127018922193
CrystalFormer-alex20,formula_SmY4Ho_gen_output0_spg_58_58_struct_000002_spg58_relaxed.cif,-0.0005939454,-1.3948171086897858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmY4Ho_gen_output0_spg_58_58_struct_000002_spg58_relaxed.cif,0.035869822,SmY4Ho_gen_output0_spg_58_58_struct_000002_spg58,8.0,4.242640687119285
CrystalFormer-alex20,formula_SrCd6In_gen_output4_spg_38_38_struct_000059_spg38_relaxed.cif,-0.0027330741,-0.5306402697731187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCd6In_gen_output4_spg_38_38_struct_000059_spg38_relaxed.cif,-0.20447347,SrCd6In_gen_output4_spg_38_38_struct_000059_spg38,9.25,0.82915619758885
CrystalFormer-alex20,formula_SrRhO3_gen_output0_spg_161_161_struct_000001_spg161_relaxed.cif,-0.0016549155,-0.2393041113618121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrRhO3_gen_output0_spg_161_161_struct_000001_spg161_relaxed.cif,-2.035763,SrRhO3_gen_output0_spg_161_161_struct_000001_spg161,3.0,1.5491933384829668
CrystalFormer-alex20,formula_SrMnInF6_gen_output0_spg_163_163_struct_000126_spg163_relaxed.cif,0.01038789,-8.79753674200224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMnInF6_gen_output0_spg_163_163_struct_000126_spg163_relaxed.cif,-3.2944405,SrMnInF6_gen_output0_spg_163_163_struct_000126_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SrLaMgGa_gen_output0_spg_99_99_struct_000078_spg99_relaxed.cif,-0.00055976585,-6.906532521895597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLaMgGa_gen_output0_spg_99_99_struct_000078_spg99_relaxed.cif,-0.30908033,SrLaMgGa_gen_output0_spg_99_99_struct_000078_spg99,8.5,0.5
CrystalFormer-alex20,formula_SrZnHS_gen_output0_spg_33_33_struct_000020_spg33_relaxed.cif,0.99735606,-13.477429821745872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZnHS_gen_output0_spg_33_33_struct_000020_spg33_relaxed.cif,-1.1530297,SrZnHS_gen_output0_spg_33_33_struct_000020_spg33,1.5,0.5
CrystalFormer-alex20,formula_SrV(AsO4)2_gen_output0_spg_147_147_struct_000021_spg147_relaxed.cif,0.9996488,-2.615025421301147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrV(AsO4)2_gen_output0_spg_147_147_struct_000021_spg147_relaxed.cif,-2.2738302,SrV(AsO4)2_gen_output0_spg_147_147_struct_000021_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_SmGa4Pd2Au_gen_output0_spg_166_166_struct_000161_spg166_relaxed.cif,0.00021946803,-1.1184514567152236e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGa4Pd2Au_gen_output0_spg_166_166_struct_000161_spg166_relaxed.cif,-0.6033537,SmGa4Pd2Au_gen_output0_spg_166_166_struct_000161_spg166,5.75,1.1989578808281798
CrystalFormer-alex20,formula_Sr2LiPd2_gen_output3_spg_127_127_struct_000051_spg127_relaxed.cif,-0.00072614104,-0.3463929244301662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2LiPd2_gen_output3_spg_127_127_struct_000051_spg127_relaxed.cif,-0.5066966,Sr2LiPd2_gen_output3_spg_127_127_struct_000051_spg127,3.6,2.244994432064365
CrystalFormer-alex20,formula_SmEr4Au5_gen_output2_spg_123_123_struct_000002_spg123_relaxed.cif,-0.0005555935,-5.1913122689292624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmEr4Au5_gen_output2_spg_123_123_struct_000002_spg123_relaxed.cif,-0.87157166,SmEr4Au5_gen_output2_spg_123_123_struct_000002_spg123,8.0,0.0
CrystalFormer-alex20,formula_SmYSbSe_gen_output1_spg_160_160_struct_000074_spg160_relaxed.cif,-0.0018497035,-5.97457991684957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmYSbSe_gen_output1_spg_160_160_struct_000074_spg160_relaxed.cif,-1.6612123,SmYSbSe_gen_output1_spg_160_160_struct_000074_spg160,6.0,0.0
CrystalFormer-alex20,formula_SmEr3Pt2_gen_output0_spg_26_26_struct_000056_spg26_relaxed.cif,-0.0008399077,-0.0116893887379304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmEr3Pt2_gen_output0_spg_26_26_struct_000056_spg26_relaxed.cif,-0.9293661,SmEr3Pt2_gen_output0_spg_26_26_struct_000056_spg26,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_SrRh2_gen_output16_spg_194_194_struct_000015_spg194_relaxed.cif,-0.0017611682,-1.1784325659765356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrRh2_gen_output16_spg_194_194_struct_000015_spg194_relaxed.cif,-0.27461883,SrRh2_gen_output16_spg_194_194_struct_000015_spg194,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_SrLi17Mg_gen_output2_spg_160_160_struct_000011_spg160_relaxed.cif,-0.001670368,-0.2397732349398787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLi17Mg_gen_output2_spg_160_160_struct_000011_spg160_relaxed.cif,0.026235849,SrLi17Mg_gen_output2_spg_160_160_struct_000011_spg160,7.105263157894737,2.5524959269436085
CrystalFormer-alex20,formula_Sr3Ag3Sb4_gen_output0_spg_220_220_struct_000055_spg220_relaxed.cif,0.0013211966,-1.9420014107732899e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3Ag3Sb4_gen_output0_spg_220_220_struct_000055_spg220_relaxed.cif,-0.6713016,Sr3Ag3Sb4_gen_output0_spg_220_220_struct_000055_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_SrZnAg2Ge_gen_output1_spg_44_44_struct_000022_spg44_relaxed.cif,-0.0013507828,-1.2604110908333265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZnAg2Ge_gen_output1_spg_44_44_struct_000022_spg44_relaxed.cif,-0.32096687,SrZnAg2Ge_gen_output1_spg_44_44_struct_000022_spg44,6.8,4.621688003316537
CrystalFormer-alex20,formula_SmAu6_gen_output0_spg_66_66_struct_000027_spg66_relaxed.cif,0.0009492859,-0.7824491493930799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAu6_gen_output0_spg_66_66_struct_000027_spg66_relaxed.cif,-0.4004743,SmAu6_gen_output0_spg_66_66_struct_000027_spg66,6.285714285714286,1.0301575072754257
CrystalFormer-alex20,formula_SmMgNiRh_gen_output0_spg_47_47_struct_000085_spg47_relaxed.cif,-0.00049595535,-2.083269420119267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmMgNiRh_gen_output0_spg_47_47_struct_000085_spg47_relaxed.cif,-0.43736568,SmMgNiRh_gen_output0_spg_47_47_struct_000085_spg47,8.0,0.0
CrystalFormer-alex20,formula_SmThRu_gen_output3_spg_156_156_struct_000070_spg156_relaxed.cif,0.0005636029,-0.1989471053442165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmThRu_gen_output3_spg_156_156_struct_000070_spg156_relaxed.cif,-0.27075776,SmThRu_gen_output3_spg_156_156_struct_000070_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SmAu4_gen_output0_spg_114_114_struct_000027_spg114_relaxed.cif,0.0018167123,-0.6085901098868931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAu4_gen_output0_spg_114_114_struct_000027_spg114_relaxed.cif,-0.55635643,SmAu4_gen_output0_spg_114_114_struct_000027_spg114,6.4,2.8000000000000003
CrystalFormer-alex20,formula_SrMnSeO_gen_output1_spg_186_186_struct_000023_spg186_relaxed.cif,0.997416,-0.1191440210318054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMnSeO_gen_output1_spg_186_186_struct_000023_spg186_relaxed.cif,-2.0485811,SrMnSeO_gen_output1_spg_186_186_struct_000023_spg186,2.0,1.0
CrystalFormer-alex20,formula_SrCa3_gen_output0_spg_99_99_struct_000032_spg99_relaxed.cif,-0.0025056899,-7.448204283816194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCa3_gen_output0_spg_99_99_struct_000032_spg99_relaxed.cif,0.067338526,SrCa3_gen_output0_spg_99_99_struct_000032_spg99,12.0,0.0
CrystalFormer-alex20,formula_SrPr3Ru_gen_output3_spg_221_221_struct_000037_spg221_relaxed.cif,-0.0005579367,-4.1785013616588655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrPr3Ru_gen_output3_spg_221_221_struct_000037_spg221_relaxed.cif,-0.11237727,SrPr3Ru_gen_output3_spg_221_221_struct_000037_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_SrLi4CdAg2_gen_output1_spg_166_166_struct_000063_spg166_relaxed.cif,-0.002643615,-0.2357411271356199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLi4CdAg2_gen_output1_spg_166_166_struct_000063_spg166_relaxed.cif,-0.21566999,SrLi4CdAg2_gen_output1_spg_166_166_struct_000063_spg166,6.0,1.3228756555322954
CrystalFormer-alex20,formula_SnAu_gen_output0_spg_107_107_struct_000291_spg107_relaxed.cif,0.00070194155,-0.4399717077739863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnAu_gen_output0_spg_107_107_struct_000291_spg107_relaxed.cif,-0.13611871,SnAu_gen_output0_spg_107_107_struct_000291_spg107,5.0,0.0
CrystalFormer-alex20,formula_Sr2TlNi3Sn4_gen_output1_spg_115_115_struct_000048_spg115_relaxed.cif,0.00034487993,-0.6802185557298079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2TlNi3Sn4_gen_output1_spg_115_115_struct_000048_spg115_relaxed.cif,-0.37907845,Sr2TlNi3Sn4_gen_output1_spg_115_115_struct_000048_spg115,6.0,5.176871642217914
CrystalFormer-alex20,formula_SrMg4NiO6_gen_output0_spg_100_100_struct_000023_spg100_relaxed.cif,0.9982003,-5.232605559427283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMg4NiO6_gen_output0_spg_100_100_struct_000023_spg100_relaxed.cif,-1.4691906,SrMg4NiO6_gen_output0_spg_100_100_struct_000023_spg100,2.75,1.3616778865306827
CrystalFormer-alex20,formula_SmY2(HoSb2)3_gen_output14_spg_12_12_struct_000012_spg12_relaxed.cif,-0.0013770238,-5.625759632221888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmY2(HoSb2)3_gen_output14_spg_12_12_struct_000012_spg12_relaxed.cif,-1.1928316,SmY2(HoSb2)3_gen_output14_spg_12_12_struct_000012_spg12,6.0,0.0
CrystalFormer-alex20,formula_SmAu2_gen_output0_spg_60_60_struct_000015_spg60_relaxed.cif,0.00018005073,-0.0848762123766855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAu2_gen_output0_spg_60_60_struct_000015_spg60_relaxed.cif,-0.8216623,SmAu2_gen_output0_spg_60_60_struct_000015_spg60,8.0,0.0
CrystalFormer-alex20,formula_Sn2GeS4_gen_output0_spg_9_9_struct_000076_spg9_relaxed.cif,0.99976313,-7.3839010443564765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sn2GeS4_gen_output0_spg_9_9_struct_000076_spg9_relaxed.cif,-0.52889204,Sn2GeS4_gen_output0_spg_9_9_struct_000076_spg9,1.8571428571428572,0.832993127835043
CrystalFormer-alex20,formula_SmTl2RhF8_gen_output0_spg_10_10_struct_000189_spg10_relaxed.cif,0.98873997,-1.041531892105687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTl2RhF8_gen_output0_spg_10_10_struct_000189_spg10_relaxed.cif,-2.700617,SmTl2RhF8_gen_output0_spg_10_10_struct_000189_spg10,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_SmGa2Pd2Au_gen_output4_spg_164_164_struct_000073_spg164_relaxed.cif,-0.00039679185,-8.023653490463502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGa2Pd2Au_gen_output4_spg_164_164_struct_000073_spg164_relaxed.cif,-0.70231056,SmGa2Pd2Au_gen_output4_spg_164_164_struct_000073_spg164,7.0,4.281744192888376
CrystalFormer-alex20,formula_SrGeAu4_gen_output0_spg_51_51_struct_000034_spg51_relaxed.cif,0.0012499876,-0.5874874086009437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrGeAu4_gen_output0_spg_51_51_struct_000034_spg51_relaxed.cif,-0.4001419,SrGeAu4_gen_output0_spg_51_51_struct_000034_spg51,6.166666666666667,3.2871804872193366
CrystalFormer-alex20,formula_SmCu3Au5_gen_output0_spg_174_174_struct_000001_spg174_relaxed.cif,-0.00058636814,-2.486459977992732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmCu3Au5_gen_output0_spg_174_174_struct_000001_spg174_relaxed.cif,-0.16114028,SmCu3Au5_gen_output0_spg_174_174_struct_000001_spg174,5.777777777777778,1.1331154474650633
CrystalFormer-alex20,formula_SmDyCu_gen_output2_spg_107_107_struct_000001_spg107_relaxed.cif,-0.00049009547,-0.0252011260015439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyCu_gen_output2_spg_107_107_struct_000001_spg107_relaxed.cif,-0.10420687,SmDyCu_gen_output2_spg_107_107_struct_000001_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_SmDy5Pd6_gen_output0_spg_65_65_struct_000002_spg65_relaxed.cif,-0.00057040155,-1.185377204562256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDy5Pd6_gen_output0_spg_65_65_struct_000002_spg65_relaxed.cif,-0.87991464,SmDy5Pd6_gen_output0_spg_65_65_struct_000002_spg65,8.0,0.0
CrystalFormer-alex20,formula_Sr3Tl3Ir2_gen_output2_spg_189_189_struct_000039_spg189_relaxed.cif,-0.00046247616,-3.810171063338182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3Tl3Ir2_gen_output2_spg_189_189_struct_000039_spg189_relaxed.cif,-0.28245842,Sr3Tl3Ir2_gen_output2_spg_189_189_struct_000039_spg189,5.25,3.6996621467371855
CrystalFormer-alex20,formula_Sr2AlIn_gen_output5_spg_8_8_struct_000017_spg8_relaxed.cif,-0.0011790358,-1.4751002900535617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2AlIn_gen_output5_spg_8_8_struct_000017_spg8_relaxed.cif,-0.29659352,Sr2AlIn_gen_output5_spg_8_8_struct_000017_spg8,4.5,1.5
CrystalFormer-alex20,formula_SrCa2SmRh_gen_output0_spg_123_123_struct_000089_spg123_relaxed.cif,-0.0013735667,-1.1988364112542578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCa2SmRh_gen_output0_spg_123_123_struct_000089_spg123_relaxed.cif,-0.27464336,SrCa2SmRh_gen_output0_spg_123_123_struct_000089_spg123,4.8,3.919183588453085
CrystalFormer-alex20,formula_SrCa5Cd6_gen_output1_spg_65_65_struct_000000_spg65_relaxed.cif,-0.0025361255,-1.063951369857212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCa5Cd6_gen_output1_spg_65_65_struct_000000_spg65_relaxed.cif,-0.36075217,SrCa5Cd6_gen_output1_spg_65_65_struct_000000_spg65,8.0,0.0
CrystalFormer-alex20,formula_SmDyTm14_gen_output4_spg_38_38_struct_000007_spg38_relaxed.cif,-0.00066845864,-0.0306276366761602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyTm14_gen_output4_spg_38_38_struct_000007_spg38_relaxed.cif,0.027038053,SmDyTm14_gen_output4_spg_38_38_struct_000007_spg38,8.0,2.9154759474226504
CrystalFormer-alex20,formula_SmTmCu2_gen_output0_spg_6_6_struct_000002_spg6_relaxed.cif,-0.00052551925,-0.0142129402942262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTmCu2_gen_output0_spg_6_6_struct_000002_spg6_relaxed.cif,-0.2463386,SmTmCu2_gen_output0_spg_6_6_struct_000002_spg6,5.5,1.5
CrystalFormer-alex20,formula_Sr4Al3_gen_output0_spg_220_220_struct_000058_spg220_relaxed.cif,-0.0012997612,-1.5137121274899663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr4Al3_gen_output0_spg_220_220_struct_000058_spg220_relaxed.cif,-0.0134194195,Sr4Al3_gen_output0_spg_220_220_struct_000058_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_SnTe_gen_output0_spg_20_20_struct_000033_spg20_relaxed.cif,0.9985856,-0.648780101093414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SnTe_gen_output0_spg_20_20_struct_000033_spg20_relaxed.cif,-0.13271017,SnTe_gen_output0_spg_20_20_struct_000033_spg20,4.5,0.5
CrystalFormer-alex20,formula_SmAgRh_gen_output2_spg_74_74_struct_000068_spg74_relaxed.cif,0.0013133436,-1.247047641355904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAgRh_gen_output2_spg_74_74_struct_000068_spg74_relaxed.cif,-0.46006,SmAgRh_gen_output2_spg_74_74_struct_000068_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_SmCdHgPb_gen_output4_spg_216_216_struct_000083_spg216_relaxed.cif,-0.0012834668,-1.2484073659001491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmCdHgPb_gen_output4_spg_216_216_struct_000083_spg216_relaxed.cif,-0.35010153,SmCdHgPb_gen_output4_spg_216_216_struct_000083_spg216,8.0,0.0
CrystalFormer-alex20,formula_SmAuO3_gen_output0_spg_161_161_struct_000041_spg161_relaxed.cif,0.99711263,-8.644041413132749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAuO3_gen_output0_spg_161_161_struct_000041_spg161_relaxed.cif,-2.0609336,SmAuO3_gen_output0_spg_161_161_struct_000041_spg161,4.2,1.4696938456699067
CrystalFormer-alex20,formula_SrCaMnCl6_gen_output0_spg_163_163_struct_000095_spg163_relaxed.cif,0.9978498,5.854537774050188e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCaMnCl6_gen_output0_spg_163_163_struct_000095_spg163_relaxed.cif,-2.3460903,SrCaMnCl6_gen_output0_spg_163_163_struct_000095_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SmTl8HgRh_gen_output0_spg_3_3_struct_000040_spg3_relaxed.cif,-0.00014135987,-0.7919487350348305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTl8HgRh_gen_output0_spg_3_3_struct_000040_spg3_relaxed.cif,-0.08675679,SmTl8HgRh_gen_output0_spg_3_3_struct_000040_spg3,4.0,2.486326242032244
CrystalFormer-alex20,formula_Sr2Cd5In3_gen_output0_spg_72_72_struct_000017_spg72_relaxed.cif,-0.002341129,8.509256489002058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Cd5In3_gen_output0_spg_72_72_struct_000017_spg72_relaxed.cif,-0.28447616,Sr2Cd5In3_gen_output0_spg_72_72_struct_000017_spg72,6.2,2.9597297173897483
CrystalFormer-alex20,formula_SrMn3(BO3)4_gen_output0_spg_155_155_struct_000015_spg155_relaxed.cif,0.99983597,-8.067247558437499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMn3(BO3)4_gen_output0_spg_155_155_struct_000015_spg155_relaxed.cif,-2.5327601,SrMn3(BO3)4_gen_output0_spg_155_155_struct_000015_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_SmCoAs_gen_output0_spg_198_198_struct_000113_spg198_relaxed.cif,-0.00022216141,-0.0204761305201779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmCoAs_gen_output0_spg_198_198_struct_000113_spg198_relaxed.cif,-0.79782104,SmCoAs_gen_output0_spg_198_198_struct_000113_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Sr5Cd3_gen_output0_spg_55_55_struct_000038_spg55_relaxed.cif,-0.0021991208,-1.2016142576718897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr5Cd3_gen_output0_spg_55_55_struct_000038_spg55_relaxed.cif,-0.22758004,Sr5Cd3_gen_output0_spg_55_55_struct_000038_spg55,5.25,1.479019945774904
CrystalFormer-alex20,formula_Sr(GeAu)2_gen_output1_spg_115_115_struct_000003_spg115_relaxed.cif,0.0011648498,-8.61197724750136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(GeAu)2_gen_output1_spg_115_115_struct_000003_spg115_relaxed.cif,-0.45916528,Sr(GeAu)2_gen_output1_spg_115_115_struct_000003_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Sr3EuIr_gen_output3_spg_221_221_struct_000088_spg221_relaxed.cif,-0.0007711351,-6.193721217516266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3EuIr_gen_output3_spg_221_221_struct_000088_spg221_relaxed.cif,-0.26273644,Sr3EuIr_gen_output3_spg_221_221_struct_000088_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_SrAl2Pt3_gen_output3_spg_191_191_struct_000035_spg191_relaxed.cif,-0.00035173446,-7.569507326542499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrAl2Pt3_gen_output3_spg_191_191_struct_000035_spg191_relaxed.cif,-1.0395496,SrAl2Pt3_gen_output3_spg_191_191_struct_000035_spg191,7.0,5.0
CrystalFormer-alex20,formula_SmDyEr6_gen_output0_spg_42_42_struct_000019_spg42_relaxed.cif,-0.00077335536,-0.4071765001027464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyEr6_gen_output0_spg_42_42_struct_000019_spg42_relaxed.cif,0.013316095,SmDyEr6_gen_output0_spg_42_42_struct_000019_spg42,12.0,0.0
CrystalFormer-alex20,formula_Sn2PtRh8_gen_output2_spg_71_71_struct_000025_spg71_relaxed.cif,-0.0013160817,-1.0822843518739088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sn2PtRh8_gen_output2_spg_71_71_struct_000025_spg71_relaxed.cif,-0.20490944,Sn2PtRh8_gen_output2_spg_71_71_struct_000025_spg71,10.909090909090908,0.7925270806437588
CrystalFormer-alex20,formula_Sr(SiIr)2_gen_output0_spg_70_70_struct_000043_spg70_relaxed.cif,0.0018449724,-2.975480574218286e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(SiIr)2_gen_output0_spg_70_70_struct_000043_spg70_relaxed.cif,-0.9008075,Sr(SiIr)2_gen_output0_spg_70_70_struct_000043_spg70,6.0,4.0
CrystalFormer-alex20,formula_SmMgCrCdO5_gen_output0_spg_7_7_struct_000058_spg7_relaxed.cif,0.99972,-0.0436833201153187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmMgCrCdO5_gen_output0_spg_7_7_struct_000058_spg7_relaxed.cif,-2.675338,SmMgCrCdO5_gen_output0_spg_7_7_struct_000058_spg7,4.0,1.8856180831641267
CrystalFormer-alex20,formula_SmPd4(AuO4)3_gen_output0_spg_204_204_struct_000057_spg204_relaxed.cif,0.0026813634,-3.645967994578582e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmPd4(AuO4)3_gen_output0_spg_204_204_struct_000057_spg204_relaxed.cif,-1.1501907,SmPd4(AuO4)3_gen_output0_spg_204_204_struct_000057_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_SrTlCu2F8_gen_output0_spg_82_82_struct_000042_spg82_relaxed.cif,-0.0003443733,-0.8890880505580725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrTlCu2F8_gen_output0_spg_82_82_struct_000042_spg82_relaxed.cif,-2.545676,SrTlCu2F8_gen_output0_spg_82_82_struct_000042_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Sr3LiIn6_gen_output0_spg_167_167_struct_000017_spg167_relaxed.cif,-0.001212962,-1.3255790865358505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3LiIn6_gen_output0_spg_167_167_struct_000017_spg167_relaxed.cif,-0.38867658,Sr3LiIn6_gen_output0_spg_167_167_struct_000017_spg167,3.6,0.9165151389911681
CrystalFormer-alex20,formula_Ta4BeGaCu2(HW)4_gen_output1_spg_6_6_struct_000068_spg6_relaxed.cif,0.0004734695,-3.872990416898698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta4BeGaCu2(HW)4_gen_output1_spg_6_6_struct_000068_spg6_relaxed.cif,-0.01839839,Ta4BeGaCu2(HW)4_gen_output1_spg_6_6_struct_000068_spg6,3.125,1.4947825928876748
CrystalFormer-alex20,formula_Sm6TeP2Se3_gen_output8_spg_12_12_struct_000002_spg12_relaxed.cif,-0.00056311116,-5.675833946609868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sm6TeP2Se3_gen_output8_spg_12_12_struct_000002_spg12_relaxed.cif,-1.8634267,Sm6TeP2Se3_gen_output8_spg_12_12_struct_000002_spg12,6.0,0.0
CrystalFormer-alex20,formula_SrNi2P2O7_gen_output0_spg_155_155_struct_000059_spg155_relaxed.cif,0.9986135,-1.7782957020778651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrNi2P2O7_gen_output0_spg_155_155_struct_000059_spg155_relaxed.cif,-2.5175095,SrNi2P2O7_gen_output0_spg_155_155_struct_000059_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_SrH2Rh_gen_output1_spg_122_122_struct_000049_spg122_relaxed.cif,-0.0019196346,-8.00016343949213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrH2Rh_gen_output1_spg_122_122_struct_000049_spg122_relaxed.cif,-0.5310914,SrH2Rh_gen_output1_spg_122_122_struct_000049_spg122,4.0,2.449489742783178
CrystalFormer-alex20,formula_Sr(CuP)3_gen_output0_spg_223_223_struct_000028_spg223_relaxed.cif,0.00012320653,-2.800638263215299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(CuP)3_gen_output0_spg_223_223_struct_000028_spg223_relaxed.cif,-0.45185068,Sr(CuP)3_gen_output0_spg_223_223_struct_000028_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_SmRhO3_gen_output0_spg_161_161_struct_000005_spg161_relaxed.cif,0.99917626,-1.997511304960036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmRhO3_gen_output0_spg_161_161_struct_000005_spg161_relaxed.cif,-2.4500206,SmRhO3_gen_output0_spg_161_161_struct_000005_spg161,3.0,1.5491933384829668
CrystalFormer-alex20,formula_SrLiO8_gen_output4_spg_38_38_struct_000098_spg38_relaxed.cif,-0.002916012,-6.358089568424656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLiO8_gen_output4_spg_38_38_struct_000098_spg38_relaxed.cif,-1.1256816,SrLiO8_gen_output4_spg_38_38_struct_000098_spg38,2.0,2.04939015319192
CrystalFormer-alex20,formula_Sr4Ca3Zn4_gen_output0_spg_71_71_struct_000053_spg71_relaxed.cif,-0.002318181,-1.0074260662344988e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr4Ca3Zn4_gen_output0_spg_71_71_struct_000053_spg71_relaxed.cif,-0.13895616,Sr4Ca3Zn4_gen_output0_spg_71_71_struct_000053_spg71,6.0,1.8586407545691703
CrystalFormer-alex20,formula_Sr2LiSc3O8_gen_output0_spg_160_160_struct_000144_spg160_relaxed.cif,0.9909184,-2.682284277422624e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2LiSc3O8_gen_output0_spg_160_160_struct_000144_spg160_relaxed.cif,-3.3563426,Sr2LiSc3O8_gen_output0_spg_160_160_struct_000144_spg160,3.7142857142857144,1.5319721849662298
CrystalFormer-alex20,formula_Sr2Pt3Pb5_gen_output0_spg_36_36_struct_000027_spg36_relaxed.cif,-0.00033601746,4.044013160439649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Pt3Pb5_gen_output0_spg_36_36_struct_000027_spg36_relaxed.cif,-0.46943647,Sr2Pt3Pb5_gen_output0_spg_36_36_struct_000027_spg36,5.0,2.6076809620810595
CrystalFormer-alex20,formula_SmTlRhF6_gen_output1_spg_5_5_struct_000022_spg5_relaxed.cif,0.99991167,-2.8546154399303068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTlRhF6_gen_output1_spg_5_5_struct_000022_spg5_relaxed.cif,-2.9261918,SmTlRhF6_gen_output1_spg_5_5_struct_000022_spg5,3.111111111111111,2.078698548207745
CrystalFormer-alex20,formula_Sr2Zn5Rh3_gen_output0_spg_72_72_struct_000004_spg72_relaxed.cif,-0.00082300603,-1.457031761273467e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Zn5Rh3_gen_output0_spg_72_72_struct_000004_spg72_relaxed.cif,-0.42310438,Sr2Zn5Rh3_gen_output0_spg_72_72_struct_000004_spg72,6.8,3.627671429443411
CrystalFormer-alex20,formula_SmGdYMg_gen_output5_spg_216_216_struct_000086_spg216_relaxed.cif,-0.00029747188,-1.5007742475770914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGdYMg_gen_output5_spg_216_216_struct_000086_spg216_relaxed.cif,0.015523195,SmGdYMg_gen_output5_spg_216_216_struct_000086_spg216,8.0,0.0
CrystalFormer-alex20,formula_SrIn2HgSb2_gen_output1_spg_26_26_struct_000018_spg26_relaxed.cif,-0.00038683042,-0.5831715575296157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrIn2HgSb2_gen_output1_spg_26_26_struct_000018_spg26_relaxed.cif,-0.36073643,SrIn2HgSb2_gen_output1_spg_26_26_struct_000018_spg26,5.5,1.8929694486000912
CrystalFormer-alex20,formula_SmY2TmCo2_gen_output0_spg_144_144_struct_000000_spg144_relaxed.cif,-0.0012868121,-0.0280729745252218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmY2TmCo2_gen_output0_spg_144_144_struct_000000_spg144_relaxed.cif,-0.1695224,SmY2TmCo2_gen_output0_spg_144_144_struct_000000_spg144,3.8333333333333335,1.5723301886761007
CrystalFormer-alex20,formula_Sr2GaCu4Sn3_gen_output0_spg_115_115_struct_000166_spg115_relaxed.cif,0.00031118467,-0.8983449835301258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2GaCu4Sn3_gen_output0_spg_115_115_struct_000166_spg115_relaxed.cif,-0.36065257,Sr2GaCu4Sn3_gen_output0_spg_115_115_struct_000166_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_SmY3Bi4_gen_output6_spg_221_221_struct_000011_spg221_relaxed.cif,-0.0016557202,3.65971726457634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmY3Bi4_gen_output6_spg_221_221_struct_000011_spg221_relaxed.cif,-0.89546263,SmY3Bi4_gen_output6_spg_221_221_struct_000011_spg221,6.0,0.0
CrystalFormer-alex20,formula_SmTm3In_gen_output11_spg_63_63_struct_000004_spg63_relaxed.cif,-2.30968e-06,-0.9400848803704922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTm3In_gen_output11_spg_63_63_struct_000004_spg63_relaxed.cif,-0.19256122,SmTm3In_gen_output11_spg_63_63_struct_000004_spg63,12.0,0.0
CrystalFormer-alex20,formula_Sr3(LiPd)2_gen_output0_spg_199_199_struct_000029_spg199_relaxed.cif,-0.00059924275,-0.5109792656887296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3(LiPd)2_gen_output0_spg_199_199_struct_000029_spg199_relaxed.cif,-0.39121038,Sr3(LiPd)2_gen_output0_spg_199_199_struct_000029_spg199,3.142857142857143,2.4743582965269675
CrystalFormer-alex20,formula_Ta2TiAlH4_gen_output0_spg_121_121_struct_000193_spg121_relaxed.cif,0.00011696294,-10.488012713251374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2TiAlH4_gen_output0_spg_121_121_struct_000193_spg121_relaxed.cif,-0.36811674,Ta2TiAlH4_gen_output0_spg_121_121_struct_000193_spg121,3.5,0.5
CrystalFormer-alex20,formula_SmMgSb3_gen_output0_spg_57_57_struct_000014_spg57_relaxed.cif,-0.00084398314,-0.2037295343802804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmMgSb3_gen_output0_spg_57_57_struct_000014_spg57_relaxed.cif,-0.6612152,SmMgSb3_gen_output0_spg_57_57_struct_000014_spg57,6.8,1.9390719429665315
CrystalFormer-alex20,formula_Sr2Np2Te7_gen_output0_spg_35_35_struct_000013_spg35_relaxed.cif,-0.0016080588,-1.1949600197867765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Np2Te7_gen_output0_spg_35_35_struct_000013_spg35_relaxed.cif,-1.1347739,Sr2Np2Te7_gen_output0_spg_35_35_struct_000013_spg35,3.272727272727273,0.8624393618641034
CrystalFormer-alex20,formula_Ta2TiAl_gen_output0_spg_47_47_struct_000087_spg47_relaxed.cif,0.00016392022,-0.7790583316573253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2TiAl_gen_output0_spg_47_47_struct_000087_spg47_relaxed.cif,-0.215891,Ta2TiAl_gen_output0_spg_47_47_struct_000087_spg47,12.0,0.0
CrystalFormer-alex20,formula_SrInPd_gen_output0_spg_198_198_struct_000010_spg198_relaxed.cif,-0.0003538169,-1.0155004162859238e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrInPd_gen_output0_spg_198_198_struct_000010_spg198_relaxed.cif,-0.59460264,SrInPd_gen_output0_spg_198_198_struct_000010_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_SrCa(MnCl4)2_gen_output0_spg_147_147_struct_000070_spg147_relaxed.cif,0.9982238,-1.353313954664903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCa(MnCl4)2_gen_output0_spg_147_147_struct_000070_spg147_relaxed.cif,-2.0989387,SrCa(MnCl4)2_gen_output0_spg_147_147_struct_000070_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_SmHAuO_gen_output0_spg_152_152_struct_000013_spg152_relaxed.cif,0.0017915741,-16.63007441182859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmHAuO_gen_output0_spg_152_152_struct_000013_spg152_relaxed.cif,-1.3778236,SmHAuO_gen_output0_spg_152_152_struct_000013_spg152,2.0,0.0
CrystalFormer-alex20,formula_Ta3Pt_gen_output0_spg_223_223_struct_000003_spg223_relaxed.cif,0.00043878332,8.888800859296504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta3Pt_gen_output0_spg_223_223_struct_000003_spg223_relaxed.cif,-0.41862163,Ta3Pt_gen_output0_spg_223_223_struct_000003_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Sr3Zn3Rh_gen_output0_spg_176_176_struct_000086_spg176_relaxed.cif,-0.00044472516,-1.9893236596780448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3Zn3Rh_gen_output0_spg_176_176_struct_000086_spg176_relaxed.cif,-0.27302024,Sr3Zn3Rh_gen_output0_spg_176_176_struct_000086_spg176,3.0,1.8516401995451028
CrystalFormer-alex20,formula_Sr5(HgIr)2_gen_output0_spg_64_64_struct_000039_spg64_relaxed.cif,-0.0010776669,-0.1906121582209868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr5(HgIr)2_gen_output0_spg_64_64_struct_000039_spg64_relaxed.cif,-0.4038846,Sr5(HgIr)2_gen_output0_spg_64_64_struct_000039_spg64,4.888888888888889,2.23330569358242
CrystalFormer-alex20,formula_Sr3MgSc3Te8_gen_output9_spg_166_166_struct_000034_spg166_relaxed.cif,1.000802,-1.5370896607096225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3MgSc3Te8_gen_output9_spg_166_166_struct_000034_spg166_relaxed.cif,-1.5564328,Sr3MgSc3Te8_gen_output9_spg_166_166_struct_000034_spg166,4.4,1.4966629547095767
CrystalFormer-alex20,formula_Sr3Tl(CuBr3)4_gen_output0_spg_155_155_struct_000149_spg155_relaxed.cif,0.9994297,-0.3613342053096153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3Tl(CuBr3)4_gen_output0_spg_155_155_struct_000149_spg155_relaxed.cif,-1.364954,Sr3Tl(CuBr3)4_gen_output0_spg_155_155_struct_000149_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_SmPd3O4_gen_output0_spg_223_223_struct_000002_spg223_relaxed.cif,0.0032390654,-1.6250753790336556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmPd3O4_gen_output0_spg_223_223_struct_000002_spg223_relaxed.cif,-1.7385875,SmPd3O4_gen_output0_spg_223_223_struct_000002_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_Sr2TlGa3Pd4_gen_output0_spg_115_115_struct_000040_spg115_relaxed.cif,-0.001776021,-0.2352715957626679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2TlGa3Pd4_gen_output0_spg_115_115_struct_000040_spg115_relaxed.cif,-0.66680586,Sr2TlGa3Pd4_gen_output0_spg_115_115_struct_000040_spg115,6.2,5.5641710972974225
CrystalFormer-alex20,formula_Sr6LiPd2_gen_output0_spg_162_162_struct_000094_spg162_relaxed.cif,0.0040031075,-8.673266595284265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr6LiPd2_gen_output0_spg_162_162_struct_000094_spg162_relaxed.cif,-0.3779561,Sr6LiPd2_gen_output0_spg_162_162_struct_000094_spg162,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SmAl3Ni2_gen_output8_spg_63_63_struct_000023_spg63_relaxed.cif,-0.00084031373,-1.8499569954113498e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAl3Ni2_gen_output8_spg_63_63_struct_000023_spg63_relaxed.cif,-0.619969,SmAl3Ni2_gen_output8_spg_63_63_struct_000023_spg63,6.833333333333333,1.5723301886761005
CrystalFormer-alex20,formula_SmHo(TmTl)2_gen_output1_spg_26_26_struct_000001_spg26_relaxed.cif,9.7475946e-05,-2.9267727265439562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmHo(TmTl)2_gen_output1_spg_26_26_struct_000001_spg26_relaxed.cif,-0.27813488,SmHo(TmTl)2_gen_output1_spg_26_26_struct_000001_spg26,6.833333333333333,2.4776781245530843
CrystalFormer-alex20,formula_Ta4FeO5_gen_output1_spg_87_87_struct_000037_spg87_relaxed.cif,0.00012680888,-5.640732939393077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta4FeO5_gen_output1_spg_87_87_struct_000037_spg87_relaxed.cif,-1.6659888,Ta4FeO5_gen_output1_spg_87_87_struct_000037_spg87,5.6,1.2
CrystalFormer-alex20,formula_Sr2EuIrO6_gen_output18_spg_225_225_struct_000006_spg225_relaxed.cif,-0.0014944822,-4.955057156050172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2EuIrO6_gen_output18_spg_225_225_struct_000006_spg225_relaxed.cif,-2.490648,Sr2EuIrO6_gen_output18_spg_225_225_struct_000006_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_Sr3(ZnIn)4_gen_output0_spg_217_217_struct_000017_spg217_relaxed.cif,-0.0022187456,-0.9907056287177318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3(ZnIn)4_gen_output0_spg_217_217_struct_000017_spg217_relaxed.cif,-0.2954573,Sr3(ZnIn)4_gen_output0_spg_217_217_struct_000017_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_SmDyY2Ho5_gen_output9_spg_2_2_struct_000019_spg2_relaxed.cif,-0.0012907423,-0.3223644084899836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyY2Ho5_gen_output9_spg_2_2_struct_000019_spg2_relaxed.cif,0.01589045,SmDyY2Ho5_gen_output9_spg_2_2_struct_000019_spg2,12.0,0.0
CrystalFormer-alex20,formula_Ta2Be2VFe5_gen_output0_spg_127_127_struct_000016_spg127_relaxed.cif,-0.00046852604,-2.096914613894551e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2Be2VFe5_gen_output0_spg_127_127_struct_000016_spg127_relaxed.cif,-0.27495977,Ta2Be2VFe5_gen_output0_spg_127_127_struct_000016_spg127,5.0,2.8284271247461903
CrystalFormer-alex20,formula_SmGdY4_gen_output3_spg_187_187_struct_000085_spg187_relaxed.cif,-0.0002679862,-0.4716130459170033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGdY4_gen_output3_spg_187_187_struct_000085_spg187_relaxed.cif,0.028118417,SmGdY4_gen_output3_spg_187_187_struct_000085_spg187,12.0,0.0
CrystalFormer-alex20,formula_SrSmSe2F_gen_output3_spg_129_129_struct_000010_spg129_relaxed.cif,1.0009537,-0.4080970093091969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrSmSe2F_gen_output3_spg_129_129_struct_000010_spg129_relaxed.cif,-2.7492557,SrSmSe2F_gen_output3_spg_129_129_struct_000010_spg129,3.0,1.6733200530681511
CrystalFormer-alex20,formula_SmGa2Rh_gen_output0_spg_166_166_struct_000071_spg166_relaxed.cif,-0.0006033778,-0.6918853996840312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGa2Rh_gen_output0_spg_166_166_struct_000071_spg166_relaxed.cif,-0.7907686,SmGa2Rh_gen_output0_spg_166_166_struct_000071_spg166,4.5,1.5
CrystalFormer-alex20,formula_SmPd2_gen_output0_spg_212_212_struct_000002_spg212_relaxed.cif,0.0002550818,-2.173281395454162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmPd2_gen_output0_spg_212_212_struct_000002_spg212_relaxed.cif,-0.73488605,SmPd2_gen_output0_spg_212_212_struct_000002_spg212,4.0,1.4142135623730951
CrystalFormer-alex20,formula_SmAgSb2_gen_output0_spg_129_129_struct_000018_spg129_relaxed.cif,-0.0009019822,-4.659040445126805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAgSb2_gen_output0_spg_129_129_struct_000018_spg129_relaxed.cif,-0.72504556,SmAgSb2_gen_output0_spg_129_129_struct_000018_spg129,7.0,1.7320508075688772
CrystalFormer-alex20,formula_SrIrPb2F8_gen_output0_spg_10_10_struct_000181_spg10_relaxed.cif,0.99895453,-6.550978967926878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrIrPb2F8_gen_output0_spg_10_10_struct_000181_spg10_relaxed.cif,-2.7057714,SrIrPb2F8_gen_output0_spg_10_10_struct_000181_spg10,4.0,2.48327740429189
CrystalFormer-alex20,formula_SmDyF6_gen_output0_spg_84_84_struct_000000_spg84_relaxed.cif,1.0012877,-1.887140550328227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDyF6_gen_output0_spg_84_84_struct_000000_spg84_relaxed.cif,-4.4150276,SmDyF6_gen_output0_spg_84_84_struct_000000_spg84,3.0,1.3228756555322954
CrystalFormer-alex20,formula_SmZn2(H2Pd)2_gen_output0_spg_77_77_struct_000001_spg77_relaxed.cif,-0.0018296055,-0.6384763508421456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmZn2(H2Pd)2_gen_output0_spg_77_77_struct_000001_spg77_relaxed.cif,-0.4212417,SmZn2(H2Pd)2_gen_output0_spg_77_77_struct_000001_spg77,4.222222222222222,2.3465235646603193
CrystalFormer-alex20,formula_SmY3Tm5_gen_output1_spg_2_2_struct_000034_spg2_relaxed.cif,-0.0005435012,-0.2376928409809202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmY3Tm5_gen_output1_spg_2_2_struct_000034_spg2_relaxed.cif,0.0080281645,SmY3Tm5_gen_output1_spg_2_2_struct_000034_spg2,12.0,0.0
CrystalFormer-alex20,formula_SrO2_gen_output0_spg_109_109_struct_000139_spg109_relaxed.cif,0.99975336,-1.723415482318312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrO2_gen_output0_spg_109_109_struct_000139_spg109_relaxed.cif,-1.9897662,SrO2_gen_output0_spg_109_109_struct_000139_spg109,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Sr2Ir3Pb5_gen_output1_spg_36_36_struct_000022_spg36_relaxed.cif,0.00037453696,-9.018025459163989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Ir3Pb5_gen_output1_spg_36_36_struct_000022_spg36_relaxed.cif,-0.16429369,Sr2Ir3Pb5_gen_output1_spg_36_36_struct_000022_spg36,5.0,2.6076809620810595
CrystalFormer-alex20,formula_Sr4NpTi3O12_gen_output1_spg_229_229_struct_000029_spg229_relaxed.cif,0.9993479,-5.737021208622962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr4NpTi3O12_gen_output1_spg_229_229_struct_000029_spg229_relaxed.cif,-3.4944973,Sr4NpTi3O12_gen_output1_spg_229_229_struct_000029_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_Sr2IrRh2_gen_output2_spg_71_71_struct_000072_spg71_relaxed.cif,-0.0022249147,1.4845459453060661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2IrRh2_gen_output2_spg_71_71_struct_000072_spg71_relaxed.cif,-0.2921582,Sr2IrRh2_gen_output2_spg_71_71_struct_000072_spg71,5.6,1.9595917942265426
CrystalFormer-alex20,formula_SmIn2_gen_output3_spg_227_227_struct_000051_spg227_relaxed.cif,0.00080652535,-1.2961319866487548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmIn2_gen_output3_spg_227_227_struct_000051_spg227_relaxed.cif,-0.36654,SmIn2_gen_output3_spg_227_227_struct_000051_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Sr5NiO5_gen_output1_spg_9_9_struct_000030_spg9_relaxed.cif,0.9989655,-0.0441771813631393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr5NiO5_gen_output1_spg_9_9_struct_000030_spg9_relaxed.cif,-2.4757235,Sr5NiO5_gen_output1_spg_9_9_struct_000030_spg9,3.5454545454545454,1.4993111365882401
CrystalFormer-alex20,formula_SmI3_gen_output2_spg_44_44_struct_000063_spg44_relaxed.cif,0.98266804,-0.3408268591700437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmI3_gen_output2_spg_44_44_struct_000063_spg44_relaxed.cif,-1.7095778,SmI3_gen_output2_spg_44_44_struct_000063_spg44,2.0,1.224744871391589
CrystalFormer-alex20,formula_Sm6TlSn2_gen_output0_spg_136_136_struct_000160_spg136_relaxed.cif,0.00045549124,-9.856185059676645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sm6TlSn2_gen_output0_spg_136_136_struct_000160_spg136_relaxed.cif,-0.48729178,Sm6TlSn2_gen_output0_spg_136_136_struct_000160_spg136,5.777777777777778,1.617802197617893
CrystalFormer-alex20,formula_Sr2Mg(ClO)2_gen_output14_spg_139_139_struct_000039_spg139_relaxed.cif,0.99634516,-3.025985128910928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2Mg(ClO)2_gen_output14_spg_139_139_struct_000039_spg139_relaxed.cif,-3.0330608,Sr2Mg(ClO)2_gen_output14_spg_139_139_struct_000039_spg139,2.5714285714285716,1.2936264483053452
CrystalFormer-alex20,formula_Sr6Zn2Rh_gen_output0_spg_69_69_struct_000055_spg69_relaxed.cif,-0.0025940463,-7.310675971175884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr6Zn2Rh_gen_output0_spg_69_69_struct_000055_spg69_relaxed.cif,-0.1508787,Sr6Zn2Rh_gen_output0_spg_69_69_struct_000055_spg69,5.555555555555555,1.7708197167232473
CrystalFormer-alex20,formula_SrZn4Rh_gen_output0_spg_140_140_struct_000093_spg140_relaxed.cif,-0.00091543794,-1.0687267141217611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrZn4Rh_gen_output0_spg_140_140_struct_000093_spg140_relaxed.cif,-0.37863952,SrZn4Rh_gen_output0_spg_140_140_struct_000093_spg140,5.666666666666667,2.4267032964268394
CrystalFormer-alex20,formula_SmErCo2(SiO4)4_gen_output3_spg_5_5_struct_000082_spg5_relaxed.cif,1.0004064,-1.8763796027214497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmErCo2(SiO4)4_gen_output3_spg_5_5_struct_000082_spg5_relaxed.cif,-2.1358638,SmErCo2(SiO4)4_gen_output3_spg_5_5_struct_000082_spg5,2.0833333333333335,1.4695993407123664
CrystalFormer-alex20,formula_SrMg3_gen_output0_spg_160_160_struct_000124_spg160_relaxed.cif,-0.0012316704,-1.4304417130994672e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrMg3_gen_output0_spg_160_160_struct_000124_spg160_relaxed.cif,-0.06473058,SrMg3_gen_output0_spg_160_160_struct_000124_spg160,9.25,4.602988159880492
CrystalFormer-alex20,formula_Sr12BiAu6_gen_output0_spg_204_204_struct_000039_spg204_relaxed.cif,-0.000456661,-0.5185759395445617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr12BiAu6_gen_output0_spg_204_204_struct_000039_spg204_relaxed.cif,-0.6503705,Sr12BiAu6_gen_output0_spg_204_204_struct_000039_spg204,3.473684210526316,2.0096719044249243
CrystalFormer-alex20,formula_SmCuAgCl4_gen_output1_spg_82_82_struct_000059_spg82_relaxed.cif,1.0032881,-0.2484623716494555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmCuAgCl4_gen_output1_spg_82_82_struct_000059_spg82_relaxed.cif,-1.6312841,SmCuAgCl4_gen_output1_spg_82_82_struct_000059_spg82,2.2857142857142856,1.4846149779161808
CrystalFormer-alex20,formula_SmAuO_gen_output0_spg_131_131_struct_000047_spg131_relaxed.cif,-0.00081055984,-4.395982827134346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAuO_gen_output0_spg_131_131_struct_000047_spg131_relaxed.cif,-1.6879569,SmAuO_gen_output0_spg_131_131_struct_000047_spg131,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_SmBiO4_gen_output0_spg_109_109_struct_000088_spg109_relaxed.cif,-0.0002630949,-1.008298606131525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmBiO4_gen_output0_spg_109_109_struct_000088_spg109_relaxed.cif,-2.378866,SmBiO4_gen_output0_spg_109_109_struct_000088_spg109,3.6666666666666665,1.699673171197595
CrystalFormer-alex20,formula_Sr(CaCd3)2_gen_output0_spg_191_191_struct_000119_spg191_relaxed.cif,-0.0015995726,-0.762737056259984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr(CaCd3)2_gen_output0_spg_191_191_struct_000119_spg191_relaxed.cif,-0.34098023,Sr(CaCd3)2_gen_output0_spg_191_191_struct_000119_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Ta2ZnRh3_gen_output3_spg_123_123_struct_000040_spg123_relaxed.cif,-0.0009401664,-9.177055654284045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2ZnRh3_gen_output3_spg_123_123_struct_000040_spg123_relaxed.cif,-0.57880324,Ta2ZnRh3_gen_output3_spg_123_123_struct_000040_spg123,10.0,2.0
CrystalFormer-alex20,formula_SmTlCrBr6_gen_output0_spg_163_163_struct_000051_spg163_relaxed.cif,0.0013105124,-0.7545057086896368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmTlCrBr6_gen_output0_spg_163_163_struct_000051_spg163_relaxed.cif,-1.6556312,SmTlCrBr6_gen_output0_spg_163_163_struct_000051_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_SmGaAu_gen_output0_spg_187_187_struct_000054_spg187_relaxed.cif,0.00015297905,-1.1912440703203897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGaAu_gen_output0_spg_187_187_struct_000054_spg187_relaxed.cif,-0.7844306,SmGaAu_gen_output0_spg_187_187_struct_000054_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_SrLiCd_gen_output1_spg_187_187_struct_000051_spg187_relaxed.cif,-0.0034275353,-0.6789441610751742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLiCd_gen_output1_spg_187_187_struct_000051_spg187_relaxed.cif,-0.24687968,SrLiCd_gen_output1_spg_187_187_struct_000051_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_SmPd4Au3_gen_output0_spg_217_217_struct_000025_spg217_relaxed.cif,0.00013176724,-1.3868670825118756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmPd4Au3_gen_output0_spg_217_217_struct_000025_spg217_relaxed.cif,-0.49818936,SmPd4Au3_gen_output0_spg_217_217_struct_000025_spg217,8.0,0.0
CrystalFormer-alex20,formula_Sr3CaMn2O9_gen_output3_spg_164_164_struct_000002_spg164_relaxed.cif,-0.0010673553,-3.982085564795415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3CaMn2O9_gen_output3_spg_164_164_struct_000002_spg164_relaxed.cif,-2.4605203,Sr3CaMn2O9_gen_output3_spg_164_164_struct_000002_spg164,4.0,3.5777087639996634
CrystalFormer-alex20,formula_SmCd2Ag_gen_output0_spg_119_119_struct_000180_spg119_relaxed.cif,-0.0004810132,-0.0417654934286032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmCd2Ag_gen_output0_spg_119_119_struct_000180_spg119_relaxed.cif,-0.29365823,SmCd2Ag_gen_output0_spg_119_119_struct_000180_spg119,8.0,0.0
CrystalFormer-alex20,formula_Sr2TlCu2_gen_output0_spg_84_84_struct_000009_spg84_relaxed.cif,-0.0014621541,-0.5493725556401589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2TlCu2_gen_output0_spg_84_84_struct_000009_spg84_relaxed.cif,-0.16810307,Sr2TlCu2_gen_output0_spg_84_84_struct_000009_spg84,4.0,1.7888543819998317
CrystalFormer-alex20,formula_SmErMgBe_gen_output0_spg_99_99_struct_000065_spg99_relaxed.cif,-0.00074870884,-2.3099818348886426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmErMgBe_gen_output0_spg_99_99_struct_000065_spg99_relaxed.cif,0.012504876,SmErMgBe_gen_output0_spg_99_99_struct_000065_spg99,7.25,3.112474899497183
CrystalFormer-alex20,formula_SmDy2ScS6_gen_output0_spg_146_146_struct_000100_spg146_relaxed.cif,0.9993955,-1.4823526635792845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmDy2ScS6_gen_output0_spg_146_146_struct_000100_spg146_relaxed.cif,-2.336602,SmDy2ScS6_gen_output0_spg_146_146_struct_000100_spg146,4.5,1.284523257866513
CrystalFormer-alex20,formula_SmAsRuF_gen_output0_spg_129_129_struct_000128_spg129_relaxed.cif,0.00020606443,5.334758415924611e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAsRuF_gen_output0_spg_129_129_struct_000128_spg129_relaxed.cif,-1.9743108,SmAsRuF_gen_output0_spg_129_129_struct_000128_spg129,4.0,0.0
CrystalFormer-alex20,formula_SmGe3Ir_gen_output0_spg_31_31_struct_000032_spg31_relaxed.cif,0.00059174746,-0.0398452286194477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGe3Ir_gen_output0_spg_31_31_struct_000032_spg31_relaxed.cif,-0.62330407,SmGe3Ir_gen_output0_spg_31_31_struct_000032_spg31,3.6,2.5768197453450252
CrystalFormer-alex20,formula_SmAgHg2_gen_output1_spg_62_62_struct_000085_spg62_relaxed.cif,-0.00063459575,-0.7674654323627019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAgHg2_gen_output1_spg_62_62_struct_000085_spg62_relaxed.cif,-0.30979937,SmAgHg2_gen_output1_spg_62_62_struct_000085_spg62,9.75,2.48746859276655
CrystalFormer-alex20,formula_SrNiHgO6_gen_output0_spg_7_7_struct_000072_spg7_relaxed.cif,-0.0008237809,-0.3924320367480555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrNiHgO6_gen_output0_spg_7_7_struct_000072_spg7_relaxed.cif,-1.2085093,SrNiHgO6_gen_output0_spg_7_7_struct_000072_spg7,2.2222222222222223,1.547598697464902
CrystalFormer-alex20,formula_SrFeIrO4_gen_output1_spg_74_74_struct_000070_spg74_relaxed.cif,0.99895954,-1.079168524604573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrFeIrO4_gen_output1_spg_74_74_struct_000070_spg74_relaxed.cif,-1.9010636,SrFeIrO4_gen_output1_spg_74_74_struct_000070_spg74,4.0,1.3093073414159542
CrystalFormer-alex20,formula_Ta2Si_gen_output0_spg_124_124_struct_000002_spg124_relaxed.cif,0.0007920861,-1.327874580561511e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Ta2Si_gen_output0_spg_124_124_struct_000002_spg124_relaxed.cif,-0.5379276,Ta2Si_gen_output0_spg_124_124_struct_000002_spg124,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Sr2(LiMn)5_gen_output0_spg_47_47_struct_000039_spg47_relaxed.cif,-0.0014174879,-0.4604095742825734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr2(LiMn)5_gen_output0_spg_47_47_struct_000039_spg47_relaxed.cif,0.33779985,Sr2(LiMn)5_gen_output0_spg_47_47_struct_000039_spg47,7.333333333333333,2.3570226039551585
CrystalFormer-alex20,formula_SrCaCd10_gen_output0_spg_47_47_struct_000003_spg47_relaxed.cif,-0.0015869215,-2.595388571942334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCaCd10_gen_output0_spg_47_47_struct_000003_spg47_relaxed.cif,-0.20708257,SrCaCd10_gen_output0_spg_47_47_struct_000003_spg47,7.0,1.0
CrystalFormer-alex20,formula_SmAl3Au2_gen_output2_spg_191_191_struct_000037_spg191_relaxed.cif,0.0001519993,-4.763944960839719e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmAl3Au2_gen_output2_spg_191_191_struct_000037_spg191_relaxed.cif,-0.6455484,SmAl3Au2_gen_output2_spg_191_191_struct_000037_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_SrSm4Cd5_gen_output9_spg_123_123_struct_000003_spg123_relaxed.cif,-0.0009444915,-9.441760109103113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrSm4Cd5_gen_output9_spg_123_123_struct_000003_spg123_relaxed.cif,-0.3237995,SrSm4Cd5_gen_output9_spg_123_123_struct_000003_spg123,8.4,1.2
CrystalFormer-alex20,formula_SrCdIr2_gen_output4_spg_160_160_struct_000062_spg160_relaxed.cif,-0.0010783523,-0.0357228590369525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrCdIr2_gen_output4_spg_160_160_struct_000062_spg160_relaxed.cif,-0.23840064,SrCdIr2_gen_output4_spg_160_160_struct_000062_spg160,5.75,3.2691742076555053
CrystalFormer-alex20,formula_SmSc3(BO3)4_gen_output0_spg_155_155_struct_000108_spg155_relaxed.cif,1.0025532,-1.1684247306155158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmSc3(BO3)4_gen_output0_spg_155_155_struct_000108_spg155_relaxed.cif,-3.4564562,SmSc3(BO3)4_gen_output0_spg_155_155_struct_000108_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_SmGd3Tm4_gen_output1_spg_59_59_struct_000016_spg59_relaxed.cif,-0.00047163293,-6.244941729755645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmGd3Tm4_gen_output1_spg_59_59_struct_000016_spg59_relaxed.cif,0.030021071,SmGd3Tm4_gen_output1_spg_59_59_struct_000016_spg59,12.0,0.0
CrystalFormer-alex20,formula_SrLiSmO4_gen_output2_spg_107_107_struct_000020_spg107_relaxed.cif,0.00055912137,-1.682216730417168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrLiSmO4_gen_output2_spg_107_107_struct_000020_spg107_relaxed.cif,-2.655478,SrLiSmO4_gen_output2_spg_107_107_struct_000020_spg107,4.142857142857143,2.587252896610691
CrystalFormer-alex20,formula_SrSiPt_gen_output0_spg_198_198_struct_000087_spg198_relaxed.cif,0.0015919134,-0.0098325608969296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SrSiPt_gen_output0_spg_198_198_struct_000087_spg198_relaxed.cif,-0.96307397,SrSiPt_gen_output0_spg_198_198_struct_000087_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_SmY4Pd5_gen_output8_spg_123_123_struct_000021_spg123_relaxed.cif,-9.1306865e-06,-1.1019718701242296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_SmY4Pd5_gen_output8_spg_123_123_struct_000021_spg123_relaxed.cif,-0.8621404,SmY4Pd5_gen_output8_spg_123_123_struct_000021_spg123,8.0,0.0
CrystalFormer-alex20,formula_Sr3MnAlZn3In(CoO4)3_gen_output0_spg_143_143_struct_000019_spg143_relaxed.cif,0.99823475,-2.0259975427348538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu6_part1/formula_Sr3MnAlZn3In(CoO4)3_gen_output0_spg_143_143_struct_000019_spg143_relaxed.cif,-1.8166807,Sr3MnAlZn3In(CoO4)3_gen_output0_spg_143_143_struct_000019_spg143,2.7083333333333335,1.1718634258687692
CrystalFormer-alex20,formula_Yb4Mn_gen_output0_spg_114_114_struct_000030_spg114_relaxed.cif,-0.0007997304,-5.760465646492303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb4Mn_gen_output0_spg_114_114_struct_000030_spg114_relaxed.cif,0.12640643,Yb4Mn_gen_output0_spg_114_114_struct_000030_spg114,3.2,2.4
CrystalFormer-alex20,formula_Yb3Ga3Ge2Os_gen_output3_spg_189_189_struct_000021_spg189_relaxed.cif,-0.00037317723,-7.911310234570219e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb3Ga3Ge2Os_gen_output3_spg_189_189_struct_000021_spg189_relaxed.cif,-0.5626364,Yb3Ga3Ge2Os_gen_output3_spg_189_189_struct_000021_spg189,6.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_Zr2Sc2Rh3_gen_output10_spg_166_166_struct_000062_spg166_relaxed.cif,-0.00059632957,-1.7673616721065521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr2Sc2Rh3_gen_output10_spg_166_166_struct_000062_spg166_relaxed.cif,-0.7993945,Zr2Sc2Rh3_gen_output10_spg_166_166_struct_000062_spg166,6.857142857142857,1.2453996981544782
CrystalFormer-alex20,formula_Y2Sc2Pd3_gen_output0_spg_199_199_struct_000033_spg199_relaxed.cif,-0.00013210252,-0.8502832373809522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Sc2Pd3_gen_output0_spg_199_199_struct_000033_spg199_relaxed.cif,-0.7794453,Y2Sc2Pd3_gen_output0_spg_199_199_struct_000033_spg199,5.142857142857143,1.3552618543578767
CrystalFormer-alex20,formula_Y2Al3_gen_output0_spg_43_43_struct_000014_spg43_relaxed.cif,0.00012965128,-2.280940565929564e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Al3_gen_output0_spg_43_43_struct_000014_spg43_relaxed.cif,-0.4913894,Y2Al3_gen_output0_spg_43_43_struct_000014_spg43,5.6,1.9595917942265424
CrystalFormer-alex20,formula_Zn2PtRh_gen_output17_spg_225_225_struct_000061_spg225_relaxed.cif,-0.001107797,-1.1739207354466389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2PtRh_gen_output17_spg_225_225_struct_000061_spg225_relaxed.cif,-0.48982993,Zn2PtRh_gen_output17_spg_225_225_struct_000061_spg225,8.0,0.0
CrystalFormer-alex20,formula_Y3Mg2Pt3_gen_output0_spg_193_193_struct_000121_spg193_relaxed.cif,-0.0010281987,8.07023586338488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Mg2Pt3_gen_output0_spg_193_193_struct_000121_spg193_relaxed.cif,-1.0039885,Y3Mg2Pt3_gen_output0_spg_193_193_struct_000121_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Zn2Ga2Hg_gen_output0_spg_127_127_struct_000181_spg127_relaxed.cif,-0.0007036403,-0.5179998594514894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Ga2Hg_gen_output0_spg_127_127_struct_000181_spg127_relaxed.cif,0.018100545,Zn2Ga2Hg_gen_output0_spg_127_127_struct_000181_spg127,6.8,2.4
CrystalFormer-alex20,formula_Zn3InH_gen_output9_spg_221_221_struct_000069_spg221_relaxed.cif,-0.0014744401,-14.89482240205439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3InH_gen_output9_spg_221_221_struct_000069_spg221_relaxed.cif,0.11579698,Zn3InH_gen_output9_spg_221_221_struct_000069_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Zn3Ga2HO3_gen_output0_spg_46_46_struct_000063_spg46_relaxed.cif,0.0010656454,-0.6193091780960446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3Ga2HO3_gen_output0_spg_46_46_struct_000063_spg46_relaxed.cif,-1.0682775,Zn3Ga2HO3_gen_output0_spg_46_46_struct_000063_spg46,2.6666666666666665,1.05409255338946
CrystalFormer-alex20,formula_Zn6Cd8In_gen_output0_spg_148_148_struct_000128_spg148_relaxed.cif,-0.0018981881,-0.8039808670220496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn6Cd8In_gen_output0_spg_148_148_struct_000128_spg148_relaxed.cif,-0.006303489,Zn6Cd8In_gen_output0_spg_148_148_struct_000128_spg148,4.8,1.4696938456699067
CrystalFormer-alex20,formula_Y2Fe3Ge4_gen_output0_spg_14_14_struct_000167_spg14_relaxed.cif,-0.0015231818,4.98442559900753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Fe3Ge4_gen_output0_spg_14_14_struct_000167_spg14_relaxed.cif,-0.47382453,Y2Fe3Ge4_gen_output0_spg_14_14_struct_000167_spg14,5.333333333333333,1.632993161855452
CrystalFormer-alex20,formula_YGeIr_gen_output0_spg_46_46_struct_000000_spg46_relaxed.cif,0.00016757846,1.0254666726215645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YGeIr_gen_output0_spg_46_46_struct_000000_spg46_relaxed.cif,-0.92400324,YGeIr_gen_output0_spg_46_46_struct_000000_spg46,7.0,1.1547005383792515
CrystalFormer-alex20,formula_Zn2In2H_gen_output0_spg_154_154_struct_000036_spg154_relaxed.cif,-0.0014725924,-1.4698916547828291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2In2H_gen_output0_spg_154_154_struct_000036_spg154_relaxed.cif,0.016464353,Zn2In2H_gen_output0_spg_154_154_struct_000036_spg154,2.8,1.8330302779823362
CrystalFormer-alex20,formula_ZnCrNiO4_gen_output0_spg_74_74_struct_000074_spg74_relaxed.cif,0.0070123672,1.3041693744116245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCrNiO4_gen_output0_spg_74_74_struct_000074_spg74_relaxed.cif,-1.7418687,ZnCrNiO4_gen_output0_spg_74_74_struct_000074_spg74,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_ZnFeHRh2_gen_output8_spg_123_123_struct_000080_spg123_relaxed.cif,-0.001014933,-0.3908836061648234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFeHRh2_gen_output8_spg_123_123_struct_000080_spg123_relaxed.cif,-0.22027835,ZnFeHRh2_gen_output8_spg_123_123_struct_000080_spg123,4.0,4.0
CrystalFormer-alex20,formula_Y2Fe5HgB2_gen_output3_spg_127_127_struct_000050_spg127_relaxed.cif,-0.0010219626,-0.0250083079992496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Fe5HgB2_gen_output3_spg_127_127_struct_000050_spg127_relaxed.cif,-0.2555067,Y2Fe5HgB2_gen_output3_spg_127_127_struct_000050_spg127,6.2,4.1182520563948
CrystalFormer-alex20,formula_YbAlZn2Au_gen_output0_spg_44_44_struct_000033_spg44_relaxed.cif,-0.00016932562,-0.0607459921556194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbAlZn2Au_gen_output0_spg_44_44_struct_000033_spg44_relaxed.cif,-0.5255879,YbAlZn2Au_gen_output0_spg_44_44_struct_000033_spg44,6.0,1.6733200530681511
CrystalFormer-alex20,formula_Y3AgHg3_gen_output0_spg_176_176_struct_000056_spg176_relaxed.cif,-0.00070077553,-1.010617338185807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3AgHg3_gen_output0_spg_176_176_struct_000056_spg176_relaxed.cif,-0.3757584,Y3AgHg3_gen_output0_spg_176_176_struct_000056_spg176,9.428571428571429,2.9692299558323616
CrystalFormer-alex20,formula_Zn(FeB)2_gen_output0_spg_4_4_struct_000042_spg4_relaxed.cif,-0.00141472,-0.0574577211395017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn(FeB)2_gen_output0_spg_4_4_struct_000042_spg4_relaxed.cif,-0.2694956,Zn(FeB)2_gen_output0_spg_4_4_struct_000042_spg4,2.8,1.1661903789690602
CrystalFormer-alex20,formula_Y6AgHg2_gen_output3_spg_189_189_struct_000051_spg189_relaxed.cif,-0.00025087968,-7.833956363421388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6AgHg2_gen_output3_spg_189_189_struct_000051_spg189_relaxed.cif,-0.32337475,Y6AgHg2_gen_output3_spg_189_189_struct_000051_spg189,5.666666666666667,2.748737083745107
CrystalFormer-alex20,formula_ZnCd5In2_gen_output1_spg_1_1_struct_000038_spg1_relaxed.cif,-0.0027210377,-0.0618060401505929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCd5In2_gen_output1_spg_1_1_struct_000038_spg1_relaxed.cif,-0.019305468,ZnCd5In2_gen_output1_spg_1_1_struct_000038_spg1,5.0,2.345207879911715
CrystalFormer-alex20,formula_YGaRh_gen_output13_spg_62_62_struct_000021_spg62_relaxed.cif,-0.0010552555,-1.5067672660148138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YGaRh_gen_output13_spg_62_62_struct_000021_spg62_relaxed.cif,-0.8984778,YGaRh_gen_output13_spg_62_62_struct_000021_spg62,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_ZnI_gen_output0_spg_220_220_struct_000072_spg220_relaxed.cif,0.99500644,-0.8270084485346052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnI_gen_output0_spg_220_220_struct_000072_spg220_relaxed.cif,-0.43747792,ZnI_gen_output0_spg_220_220_struct_000072_spg220,2.0,0.0
CrystalFormer-alex20,formula_Yb5ZnCd4_gen_output0_spg_123_123_struct_000025_spg123_relaxed.cif,-0.0016160496,-8.733103832421796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb5ZnCd4_gen_output0_spg_123_123_struct_000025_spg123_relaxed.cif,-0.38894874,Yb5ZnCd4_gen_output0_spg_123_123_struct_000025_spg123,8.2,0.4
CrystalFormer-alex20,formula_Y4Ir3_gen_output1_spg_220_220_struct_000046_spg220_relaxed.cif,-3.735721e-05,7.77891804661151e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4Ir3_gen_output1_spg_220_220_struct_000046_spg220_relaxed.cif,-0.79473054,Y4Ir3_gen_output1_spg_220_220_struct_000046_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_Zn2RhO3_gen_output2_spg_36_36_struct_000039_spg36_relaxed.cif,1.0014198,-0.1427702228955529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2RhO3_gen_output2_spg_36_36_struct_000039_spg36_relaxed.cif,-1.4504826,Zn2RhO3_gen_output2_spg_36_36_struct_000039_spg36,3.3333333333333335,0.7453559924999298
CrystalFormer-alex20,formula_ZnRhS_gen_output0_spg_198_198_struct_000049_spg198_relaxed.cif,0.99640155,-0.0237294045217133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnRhS_gen_output0_spg_198_198_struct_000049_spg198_relaxed.cif,-0.7028302,ZnRhS_gen_output0_spg_198_198_struct_000049_spg198,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_Y6CdNi2_gen_output1_spg_71_71_struct_000000_spg71_relaxed.cif,-0.0012594685,-6.705961254407572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6CdNi2_gen_output1_spg_71_71_struct_000000_spg71_relaxed.cif,-0.29299724,Y6CdNi2_gen_output1_spg_71_71_struct_000000_spg71,3.7777777777777777,2.7799991118215117
CrystalFormer-alex20,formula_YbLuNiO8_gen_output0_spg_4_4_struct_000096_spg4_relaxed.cif,-0.001260072,-0.0258045961250352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbLuNiO8_gen_output0_spg_4_4_struct_000096_spg4_relaxed.cif,-1.7252299,YbLuNiO8_gen_output0_spg_4_4_struct_000096_spg4,2.1818181818181817,1.6958871005616027
CrystalFormer-alex20,formula_Y3AlAg_gen_output0_spg_63_63_struct_000008_spg63_relaxed.cif,-0.0002297312,-1.1035616173652164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3AlAg_gen_output0_spg_63_63_struct_000008_spg63_relaxed.cif,-0.30397272,Y3AlAg_gen_output0_spg_63_63_struct_000008_spg63,6.4,1.9595917942265426
CrystalFormer-alex20,formula_WO3_gen_output1_spg_7_7_struct_000002_spg7_relaxed.cif,1.0001751,-1.096033937834695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_WO3_gen_output1_spg_7_7_struct_000002_spg7_relaxed.cif,-2.143658,WO3_gen_output1_spg_7_7_struct_000002_spg7,2.5,1.5
CrystalFormer-alex20,formula_YbZn2_gen_output2_spg_227_227_struct_000048_spg227_relaxed.cif,-0.0030159093,4.7288162947724775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZn2_gen_output2_spg_227_227_struct_000048_spg227_relaxed.cif,-0.343575,YbZn2_gen_output2_spg_227_227_struct_000048_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Y8Pt5Rh_gen_output0_spg_82_82_struct_000001_spg82_relaxed.cif,-0.0003883466,-4.155824536141837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y8Pt5Rh_gen_output0_spg_82_82_struct_000001_spg82_relaxed.cif,-1.0390157,Y8Pt5Rh_gen_output0_spg_82_82_struct_000001_spg82,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_YTeI_gen_output0_spg_59_59_struct_000086_spg59_relaxed.cif,-0.0010901242,-0.2800972476493899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YTeI_gen_output0_spg_59_59_struct_000086_spg59_relaxed.cif,-1.6408277,YTeI_gen_output0_spg_59_59_struct_000086_spg59,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Y5Ga2Te_gen_output2_spg_140_140_struct_000027_spg140_relaxed.cif,-0.0018639863,-0.6443841382591294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y5Ga2Te_gen_output2_spg_140_140_struct_000027_spg140_relaxed.cif,-0.7778467,Y5Ga2Te_gen_output2_spg_140_140_struct_000027_spg140,6.5,2.23606797749979
CrystalFormer-alex20,formula_Zn3PtRh5_gen_output0_spg_193_193_struct_000054_spg193_relaxed.cif,-0.000844039,-1.7984368135877964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3PtRh5_gen_output0_spg_193_193_struct_000054_spg193_relaxed.cif,-0.2790327,Zn3PtRh5_gen_output0_spg_193_193_struct_000054_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_Y12GaNi6_gen_output1_spg_204_204_struct_000019_spg204_relaxed.cif,-0.00072226673,-1.455964736355489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y12GaNi6_gen_output1_spg_204_204_struct_000019_spg204_relaxed.cif,-0.3724519,Y12GaNi6_gen_output1_spg_204_204_struct_000019_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Y10(AlBi)3_gen_output6_spg_189_189_struct_000000_spg189_relaxed.cif,-0.0020674914,-6.39420059290792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y10(AlBi)3_gen_output6_spg_189_189_struct_000000_spg189_relaxed.cif,-0.5567963,Y10(AlBi)3_gen_output6_spg_189_189_struct_000000_spg189,5.125,2.0879116360612584
CrystalFormer-alex20,formula_YbZnCd6_gen_output3_spg_166_166_struct_000084_spg166_relaxed.cif,-0.0026828982,-1.051552040954318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnCd6_gen_output3_spg_166_166_struct_000084_spg166_relaxed.cif,-0.20052066,YbZnCd6_gen_output3_spg_166_166_struct_000084_spg166,7.25,2.9895651857753496
CrystalFormer-alex20,formula_Zn2I3_gen_output0_spg_167_167_struct_000070_spg167_relaxed.cif,0.9988661,-0.1000936438789907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2I3_gen_output0_spg_167_167_struct_000070_spg167_relaxed.cif,-0.6975286,Zn2I3_gen_output0_spg_167_167_struct_000070_spg167,2.4,0.48989794855663565
CrystalFormer-alex20,formula_Zn2CdIn_gen_output0_spg_194_194_struct_000064_spg194_relaxed.cif,-0.0022773705,-0.7058413902481844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2CdIn_gen_output0_spg_194_194_struct_000064_spg194_relaxed.cif,0.018202081,Zn2CdIn_gen_output0_spg_194_194_struct_000064_spg194,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Zn2IrPt_gen_output1_spg_59_59_struct_000046_spg59_relaxed.cif,-0.000778798,-1.4897694188875008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2IrPt_gen_output1_spg_59_59_struct_000046_spg59_relaxed.cif,-0.32026052,Zn2IrPt_gen_output1_spg_59_59_struct_000046_spg59,8.0,0.0
CrystalFormer-alex20,formula_YbPrPdAu_gen_output3_spg_38_38_struct_000069_spg38_relaxed.cif,-0.00072928146,-0.0270786828506989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbPrPdAu_gen_output3_spg_38_38_struct_000069_spg38_relaxed.cif,-0.8687103,YbPrPdAu_gen_output3_spg_38_38_struct_000069_spg38,8.0,1.0
CrystalFormer-alex20,formula_Zn8Pd6Rh_gen_output0_spg_148_148_struct_000079_spg148_relaxed.cif,-0.00033973157,-0.6821172123837694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn8Pd6Rh_gen_output0_spg_148_148_struct_000079_spg148_relaxed.cif,-0.46182898,Zn8Pd6Rh_gen_output0_spg_148_148_struct_000079_spg148,6.266666666666667,1.236482466066094
CrystalFormer-alex20,formula_Zn2CdSnAu5_gen_output0_spg_36_36_struct_000071_spg36_relaxed.cif,0.00053727627,-0.6038105247788614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2CdSnAu5_gen_output0_spg_36_36_struct_000071_spg36_relaxed.cif,-0.15984526,Zn2CdSnAu5_gen_output0_spg_36_36_struct_000071_spg36,6.111111111111111,1.2862041003100253
CrystalFormer-alex20,formula_YAg3Hg2_gen_output1_spg_74_74_struct_000071_spg74_relaxed.cif,-0.00075311214,-0.4667252288934916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAg3Hg2_gen_output1_spg_74_74_struct_000071_spg74_relaxed.cif,-0.20292461,YAg3Hg2_gen_output1_spg_74_74_struct_000071_spg74,7.666666666666667,1.3743685418725535
CrystalFormer-alex20,formula_YEr3Ni8_gen_output0_spg_160_160_struct_000017_spg160_relaxed.cif,-5.9083104e-06,-2.701146939797898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YEr3Ni8_gen_output0_spg_160_160_struct_000017_spg160_relaxed.cif,-0.486465,YEr3Ni8_gen_output0_spg_160_160_struct_000017_spg160,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_YThGaSn_gen_output2_spg_38_38_struct_000067_spg38_relaxed.cif,0.00067353994,-0.1034665889615443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YThGaSn_gen_output2_spg_38_38_struct_000067_spg38_relaxed.cif,-0.65937877,YThGaSn_gen_output2_spg_38_38_struct_000067_spg38,4.25,1.920286436967152
CrystalFormer-alex20,formula_Zn2GaIr_gen_output0_spg_6_6_struct_000003_spg6_relaxed.cif,-0.000593096,-0.0687571347081946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2GaIr_gen_output0_spg_6_6_struct_000003_spg6_relaxed.cif,-0.21621142,Zn2GaIr_gen_output0_spg_6_6_struct_000003_spg6,10.0,0.0
CrystalFormer-alex20,formula_Y6Cd5Sb_gen_output2_spg_65_65_struct_000005_spg65_relaxed.cif,-0.0018186383,-8.543843744419548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6Cd5Sb_gen_output2_spg_65_65_struct_000005_spg65_relaxed.cif,-0.5272238,Y6Cd5Sb_gen_output2_spg_65_65_struct_000005_spg65,8.0,0.0
CrystalFormer-alex20,formula_Zr3Tl_gen_output0_spg_200_200_struct_000009_spg200_relaxed.cif,-0.0005221367,-4.622939363043324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr3Tl_gen_output0_spg_200_200_struct_000009_spg200_relaxed.cif,-0.09254802,Zr3Tl_gen_output0_spg_200_200_struct_000009_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_YScCdAu_gen_output0_spg_99_99_struct_000009_spg99_relaxed.cif,-0.0011409447,5.1689796248813284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YScCdAu_gen_output0_spg_99_99_struct_000009_spg99_relaxed.cif,-0.6107733,YScCdAu_gen_output0_spg_99_99_struct_000009_spg99,8.5,0.5
CrystalFormer-alex20,formula_W2S3_gen_output0_spg_220_220_struct_000097_spg220_relaxed.cif,0.009235293,-3.674899010770512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_W2S3_gen_output0_spg_220_220_struct_000097_spg220_relaxed.cif,-0.6240493,W2S3_gen_output0_spg_220_220_struct_000097_spg220,7.2,0.9797958971132712
CrystalFormer-alex20,formula_Y2MgZn_gen_output0_spg_99_99_struct_000049_spg99_relaxed.cif,-0.0017583035,4.048169247016646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2MgZn_gen_output0_spg_99_99_struct_000049_spg99_relaxed.cif,-0.23603994,Y2MgZn_gen_output0_spg_99_99_struct_000049_spg99,9.0,1.7320508075688772
CrystalFormer-alex20,formula_ZnInSn3_gen_output0_spg_57_57_struct_000033_spg57_relaxed.cif,-0.0012844466,-0.5048005213546037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnInSn3_gen_output0_spg_57_57_struct_000033_spg57_relaxed.cif,-0.0043451935,ZnInSn3_gen_output0_spg_57_57_struct_000033_spg57,5.4,2.6532998322843198
CrystalFormer-alex20,formula_YbZnCd3_gen_output12_spg_194_194_struct_000048_spg194_relaxed.cif,-0.003652323,-1.4168526914882995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnCd3_gen_output12_spg_194_194_struct_000048_spg194_relaxed.cif,-0.26819733,YbZnCd3_gen_output12_spg_194_194_struct_000048_spg194,6.4,3.2
CrystalFormer-alex20,formula_ZnIn6Sn_gen_output0_spg_200_200_struct_000047_spg200_relaxed.cif,0.0021584928,-0.8539061179067927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnIn6Sn_gen_output0_spg_200_200_struct_000047_spg200_relaxed.cif,-0.019331485,ZnIn6Sn_gen_output0_spg_200_200_struct_000047_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Zn2HS2_gen_output0_spg_40_40_struct_000042_spg40_relaxed.cif,0.9989059,-2.869319027061218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2HS2_gen_output0_spg_40_40_struct_000042_spg40_relaxed.cif,-0.7904713,Zn2HS2_gen_output0_spg_40_40_struct_000042_spg40,2.8,0.9797958971132713
CrystalFormer-alex20,formula_Y4Sb3Te_gen_output4_spg_221_221_struct_000018_spg221_relaxed.cif,-0.0003433749,-1.2041024549946088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4Sb3Te_gen_output4_spg_221_221_struct_000018_spg221_relaxed.cif,-1.3478514,Y4Sb3Te_gen_output4_spg_221_221_struct_000018_spg221,6.0,0.0
CrystalFormer-alex20,formula_Zn2Cd2Pt5Au_gen_output1_spg_44_44_struct_000093_spg44_relaxed.cif,0.00014895201,-1.1619078379028114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Cd2Pt5Au_gen_output1_spg_44_44_struct_000093_spg44_relaxed.cif,-0.31234065,Zn2Cd2Pt5Au_gen_output1_spg_44_44_struct_000093_spg44,4.4,1.854723699099141
CrystalFormer-alex20,formula_Yb(Zn2Cd)2_gen_output0_spg_11_11_struct_000080_spg11_relaxed.cif,-0.0020273589,-0.1977771733147791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb(Zn2Cd)2_gen_output0_spg_11_11_struct_000080_spg11_relaxed.cif,-0.2591197,Yb(Zn2Cd)2_gen_output0_spg_11_11_struct_000080_spg11,6.0,2.138089935299395
CrystalFormer-alex20,formula_Yb3Zn3Sn4_gen_output0_spg_220_220_struct_000033_spg220_relaxed.cif,0.0009152517,-1.634303266576624e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb3Zn3Sn4_gen_output0_spg_220_220_struct_000033_spg220_relaxed.cif,-0.50806713,Yb3Zn3Sn4_gen_output0_spg_220_220_struct_000033_spg220,3.6,0.4898979485566356
CrystalFormer-alex20,formula_Y5Th_gen_output0_spg_3_3_struct_000026_spg3_relaxed.cif,-0.0008592233,-1.4521674529054407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y5Th_gen_output0_spg_3_3_struct_000026_spg3_relaxed.cif,0.030305192,Y5Th_gen_output0_spg_3_3_struct_000026_spg3,6.0,4.242640687119285
CrystalFormer-alex20,formula_ZnCuPdRh_gen_output0_spg_6_6_struct_000008_spg6_relaxed.cif,-0.00036071986,-0.0356968110616269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCuPdRh_gen_output0_spg_6_6_struct_000008_spg6_relaxed.cif,-0.25535896,ZnCuPdRh_gen_output0_spg_6_6_struct_000008_spg6,9.5,0.8660254037844386
CrystalFormer-alex20,formula_YbZnCd2_gen_output51_spg_225_225_struct_000088_spg225_relaxed.cif,-0.0025571212,-1.4369458192700417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnCd2_gen_output51_spg_225_225_struct_000088_spg225_relaxed.cif,-0.3102388,YbZnCd2_gen_output51_spg_225_225_struct_000088_spg225,8.0,0.0
CrystalFormer-alex20,formula_Y2Fe3Ir_gen_output14_spg_194_194_struct_000000_spg194_relaxed.cif,-2.2750348e-05,-5.694005267219196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Fe3Ir_gen_output14_spg_194_194_struct_000000_spg194_relaxed.cif,-0.33407736,Y2Fe3Ir_gen_output14_spg_194_194_struct_000000_spg194,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_VTe4Mo(WSe2)2_gen_output3_spg_156_156_struct_000031_spg156_relaxed.cif,0.35195398,-0.0970172214632839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_VTe4Mo(WSe2)2_gen_output3_spg_156_156_struct_000031_spg156_relaxed.cif,-0.58574754,VTe4Mo(WSe2)2_gen_output3_spg_156_156_struct_000031_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Y(Mg2Rh)2_gen_output0_spg_136_136_struct_000066_spg136_relaxed.cif,-0.00064380467,1.6136661795245385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y(Mg2Rh)2_gen_output0_spg_136_136_struct_000066_spg136_relaxed.cif,-0.4704009,Y(Mg2Rh)2_gen_output0_spg_136_136_struct_000066_spg136,5.142857142857143,1.8070158058105026
CrystalFormer-alex20,formula_YAlIn_gen_output0_spg_46_46_struct_000010_spg46_relaxed.cif,-0.00024098903,-1.0915110092527909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAlIn_gen_output0_spg_46_46_struct_000010_spg46_relaxed.cif,-0.48284173,YAlIn_gen_output0_spg_46_46_struct_000010_spg46,6.0,4.242640687119285
CrystalFormer-alex20,formula_YIrPb_gen_output0_spg_187_187_struct_000191_spg187_relaxed.cif,0.00036467612,-1.1051779030957558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YIrPb_gen_output0_spg_187_187_struct_000191_spg187_relaxed.cif,-0.5468371,YIrPb_gen_output0_spg_187_187_struct_000191_spg187,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Y3Te4_gen_output0_spg_148_148_struct_000156_spg148_relaxed.cif,-0.0012569763,4.542788553945172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Te4_gen_output0_spg_148_148_struct_000156_spg148_relaxed.cif,-1.6474607,Y3Te4_gen_output0_spg_148_148_struct_000156_spg148,4.285714285714286,0.6998542122237651
CrystalFormer-alex20,formula_ZnPtRh2_gen_output1_spg_160_160_struct_000060_spg160_relaxed.cif,-0.00057311356,-9.60597309856565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnPtRh2_gen_output1_spg_160_160_struct_000060_spg160_relaxed.cif,-0.1669532,ZnPtRh2_gen_output1_spg_160_160_struct_000060_spg160,12.0,0.0
CrystalFormer-alex20,formula_Y6ThTe8_gen_output6_spg_225_225_struct_000003_spg225_relaxed.cif,-0.00052030385,-2.121267224593753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6ThTe8_gen_output6_spg_225_225_struct_000003_spg225_relaxed.cif,-1.562395,Y6ThTe8_gen_output6_spg_225_225_struct_000003_spg225,5.6,0.48989794855663565
CrystalFormer-alex20,formula_YbMn4Si_gen_output0_spg_28_28_struct_000001_spg28_relaxed.cif,-0.00034336746,-5.682793112610204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbMn4Si_gen_output0_spg_28_28_struct_000001_spg28_relaxed.cif,0.32012782,YbMn4Si_gen_output0_spg_28_28_struct_000001_spg28,3.6666666666666665,1.3743685418725538
CrystalFormer-alex20,formula_YAgHg_gen_output1_spg_187_187_struct_000070_spg187_relaxed.cif,-0.0004873164,-3.0442460997757864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAgHg_gen_output1_spg_187_187_struct_000070_spg187_relaxed.cif,-0.38450813,YAgHg_gen_output1_spg_187_187_struct_000070_spg187,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Y4Hg2Te_gen_output0_spg_55_55_struct_000046_spg55_relaxed.cif,-0.0016417876,-1.10934472602694e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4Hg2Te_gen_output0_spg_55_55_struct_000046_spg55_relaxed.cif,-0.72380173,Y4Hg2Te_gen_output0_spg_55_55_struct_000046_spg55,5.142857142857143,0.8329931278350429
CrystalFormer-alex20,formula_Y3IrPb_gen_output0_spg_9_9_struct_000029_spg9_relaxed.cif,0.00138795,-0.0432197837943153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3IrPb_gen_output0_spg_9_9_struct_000029_spg9_relaxed.cif,-0.6697762,Y3IrPb_gen_output0_spg_9_9_struct_000029_spg9,3.0,1.5491933384829668
CrystalFormer-alex20,formula_Y5Hg2Ir_gen_output0_spg_55_55_struct_000017_spg55_relaxed.cif,-0.0012856349,-1.789717809619795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y5Hg2Ir_gen_output0_spg_55_55_struct_000017_spg55_relaxed.cif,-0.5447796,Y5Hg2Ir_gen_output0_spg_55_55_struct_000017_spg55,4.0,2.598076211353316
CrystalFormer-alex20,formula_YNiH6Ir_gen_output2_spg_187_187_struct_000026_spg187_relaxed.cif,-0.0004974343,-7.164298182352034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YNiH6Ir_gen_output2_spg_187_187_struct_000026_spg187_relaxed.cif,-0.46851504,YNiH6Ir_gen_output2_spg_187_187_struct_000026_spg187,4.0,3.265986323710904
CrystalFormer-alex20,formula_YTe2Pd_gen_output0_spg_113_113_struct_000005_spg113_relaxed.cif,0.9996028,-0.4117120405660922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YTe2Pd_gen_output0_spg_113_113_struct_000005_spg113_relaxed.cif,-1.1993791,YTe2Pd_gen_output0_spg_113_113_struct_000005_spg113,4.0,1.224744871391589
CrystalFormer-alex20,formula_ZnFeRh2_gen_output0_spg_47_47_struct_000086_spg47_relaxed.cif,-0.0012306795,-1.1044456614358482e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFeRh2_gen_output0_spg_47_47_struct_000086_spg47_relaxed.cif,-0.2525981,ZnFeRh2_gen_output0_spg_47_47_struct_000086_spg47,8.0,0.0
CrystalFormer-alex20,formula_Y3I7_gen_output2_spg_186_186_struct_000027_spg186_relaxed.cif,0.99953854,-0.0558329558293439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3I7_gen_output2_spg_186_186_struct_000027_spg186_relaxed.cif,-1.4391562,Y3I7_gen_output2_spg_186_186_struct_000027_spg186,3.0,1.3416407864998738
CrystalFormer-alex20,formula_ZnFe(GeS2)2_gen_output0_spg_31_31_struct_000056_spg31_relaxed.cif,0.002315767,-2.527806626301621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe(GeS2)2_gen_output0_spg_31_31_struct_000056_spg31_relaxed.cif,-0.6959013,ZnFe(GeS2)2_gen_output0_spg_31_31_struct_000056_spg31,2.75,1.299038105676658
CrystalFormer-alex20,formula_Y2Te3_gen_output3_spg_194_194_struct_000074_spg194_relaxed.cif,0.0025779754,-0.0101521064087305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Te3_gen_output3_spg_194_194_struct_000074_spg194_relaxed.cif,-1.6241025,Y2Te3_gen_output3_spg_194_194_struct_000074_spg194,4.8,1.4696938456699067
CrystalFormer-alex20,formula_Zn3CdSe4_gen_output0_spg_1_1_struct_000142_spg1_relaxed.cif,0.99961746,-0.1853084354613971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3CdSe4_gen_output0_spg_1_1_struct_000142_spg1_relaxed.cif,-0.66108775,Zn3CdSe4_gen_output0_spg_1_1_struct_000142_spg1,4.0,0.0
CrystalFormer-alex20,formula_ZnIn2Fe_gen_output0_spg_136_136_struct_000093_spg136_relaxed.cif,-0.0021244995,-2.133937689369049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnIn2Fe_gen_output0_spg_136_136_struct_000093_spg136_relaxed.cif,0.018877804,ZnIn2Fe_gen_output0_spg_136_136_struct_000093_spg136,3.25,1.0897247358851685
CrystalFormer-alex20,formula_Yb2Zn_gen_output5_spg_164_164_struct_000093_spg164_relaxed.cif,-0.0012040362,-0.4581986620990341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2Zn_gen_output5_spg_164_164_struct_000093_spg164_relaxed.cif,-0.19133507,Yb2Zn_gen_output5_spg_164_164_struct_000093_spg164,4.0,1.4142135623730951
CrystalFormer-alex20,formula_ZnFe14Ir_gen_output4_spg_38_38_struct_000023_spg38_relaxed.cif,-0.001162272,-9.111228279011149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe14Ir_gen_output4_spg_38_38_struct_000023_spg38_relaxed.cif,-0.049935192,ZnFe14Ir_gen_output4_spg_38_38_struct_000023_spg38,8.0,0.0
CrystalFormer-alex20,formula_ZnGa8Hg7_gen_output7_spg_166_166_struct_000097_spg166_relaxed.cif,-0.0020926297,-0.4746183764215871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnGa8Hg7_gen_output7_spg_166_166_struct_000097_spg166_relaxed.cif,0.010335892,ZnGa8Hg7_gen_output7_spg_166_166_struct_000097_spg166,5.625,0.4841229182759271
CrystalFormer-alex20,formula_Zr2Cd2Hg_gen_output3_spg_65_65_struct_000064_spg65_relaxed.cif,-0.0006493665,-2.320599236557477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr2Cd2Hg_gen_output3_spg_65_65_struct_000064_spg65_relaxed.cif,-0.10950023,Zr2Cd2Hg_gen_output3_spg_65_65_struct_000064_spg65,7.2,4.749736834815167
CrystalFormer-alex20,formula_YBPt2_gen_output0_spg_180_180_struct_000001_spg180_relaxed.cif,-0.002485726,-0.0534295369986371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YBPt2_gen_output0_spg_180_180_struct_000001_spg180_relaxed.cif,-0.99313617,YBPt2_gen_output0_spg_180_180_struct_000001_spg180,5.5,4.9749371855331
CrystalFormer-alex20,formula_YAlZn_gen_output5_spg_189_189_struct_000037_spg189_relaxed.cif,-0.00041919202,-6.573431969489919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAlZn_gen_output5_spg_189_189_struct_000037_spg189_relaxed.cif,-0.48046777,YAlZn_gen_output5_spg_189_189_struct_000037_spg189,7.333333333333333,1.247219128924647
CrystalFormer-alex20,formula_Zn2Pt3Au5_gen_output4_spg_15_15_struct_000086_spg15_relaxed.cif,0.0012351759,-0.2584317865706973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Pt3Au5_gen_output4_spg_15_15_struct_000086_spg15_relaxed.cif,-0.2222937,Zn2Pt3Au5_gen_output4_spg_15_15_struct_000086_spg15,8.1,1.445683229480096
CrystalFormer-alex20,formula_Zn2InGeN4_gen_output1_spg_31_31_struct_000030_spg31_relaxed.cif,1.000054,-0.0223806559773421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2InGeN4_gen_output1_spg_31_31_struct_000030_spg31_relaxed.cif,-0.03023912,Zn2InGeN4_gen_output1_spg_31_31_struct_000030_spg31,3.5,0.5
CrystalFormer-alex20,formula_Y2Ni3P4Os_gen_output1_spg_115_115_struct_000040_spg115_relaxed.cif,-0.0003016293,9.91538203878155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Ni3P4Os_gen_output1_spg_115_115_struct_000040_spg115_relaxed.cif,-0.9668416,Y2Ni3P4Os_gen_output1_spg_115_115_struct_000040_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Zr2(ScAu)3_gen_output0_spg_193_193_struct_000072_spg193_relaxed.cif,0.0003573224,-6.286012672624344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr2(ScAu)3_gen_output0_spg_193_193_struct_000072_spg193_relaxed.cif,-0.6123159,Zr2(ScAu)3_gen_output0_spg_193_193_struct_000072_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Zn2H5Rh_gen_output0_spg_107_107_struct_000052_spg107_relaxed.cif,-0.0026578866,-15.910936393124995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2H5Rh_gen_output0_spg_107_107_struct_000052_spg107_relaxed.cif,-0.16746604,Zn2H5Rh_gen_output0_spg_107_107_struct_000052_spg107,3.75,3.832427429188973
CrystalFormer-alex20,formula_ZnHO_gen_output1_spg_31_31_struct_000057_spg31_relaxed.cif,0.9982399,-2.655535349369414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnHO_gen_output1_spg_31_31_struct_000057_spg31_relaxed.cif,-1.2179092,ZnHO_gen_output1_spg_31_31_struct_000057_spg31,1.6666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_YCoBC_gen_output1_spg_129_129_struct_000011_spg129_relaxed.cif,-0.0010720901,-1.0206716543822832e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YCoBC_gen_output1_spg_129_129_struct_000011_spg129_relaxed.cif,-0.4787449,YCoBC_gen_output1_spg_129_129_struct_000011_spg129,2.75,1.7853571071357126
CrystalFormer-alex20,formula_Y3TmH8_gen_output0_spg_221_221_struct_000000_spg221_relaxed.cif,-0.00035735965,-3.187030400662614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3TmH8_gen_output0_spg_221_221_struct_000000_spg221_relaxed.cif,-0.77959764,Y3TmH8_gen_output0_spg_221_221_struct_000000_spg221,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_ZnAu5_gen_output4_spg_38_38_struct_000047_spg38_relaxed.cif,0.0007758029,-6.230150034823393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnAu5_gen_output4_spg_38_38_struct_000047_spg38_relaxed.cif,-0.08112746,ZnAu5_gen_output4_spg_38_38_struct_000047_spg38,11.666666666666666,0.74535599249993
CrystalFormer-alex20,formula_YbMgSbTe2As_gen_output0_spg_113_113_struct_000061_spg113_relaxed.cif,-0.0016611293,-1.1687460411388242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbMgSbTe2As_gen_output0_spg_113_113_struct_000061_spg113_relaxed.cif,-0.819237,YbMgSbTe2As_gen_output0_spg_113_113_struct_000061_spg113,4.166666666666667,1.4624940645653537
CrystalFormer-alex20,formula_Zr2Ta2FeRh2_gen_output0_spg_43_43_struct_000039_spg43_relaxed.cif,-0.0008891523,-2.468441717228864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr2Ta2FeRh2_gen_output0_spg_43_43_struct_000039_spg43_relaxed.cif,-0.44951603,Zr2Ta2FeRh2_gen_output0_spg_43_43_struct_000039_spg43,3.4285714285714284,1.5907898179514348
CrystalFormer-alex20,formula_YReMo_gen_output3_spg_74_74_struct_000038_spg74_relaxed.cif,7.517263e-05,6.878815160797837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YReMo_gen_output3_spg_74_74_struct_000038_spg74_relaxed.cif,-0.09994185,YReMo_gen_output3_spg_74_74_struct_000038_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_YBRhN_gen_output0_spg_129_129_struct_000101_spg129_relaxed.cif,-0.00065402687,-1.793396442907127e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YBRhN_gen_output0_spg_129_129_struct_000101_spg129_relaxed.cif,-1.2371097,YBRhN_gen_output0_spg_129_129_struct_000101_spg129,1.75,1.299038105676658
CrystalFormer-alex20,formula_ZnPt4Au3_gen_output1_spg_7_7_struct_000057_spg7_relaxed.cif,0.0014337488,-5.576888780507026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnPt4Au3_gen_output1_spg_7_7_struct_000057_spg7_relaxed.cif,-0.16587979,ZnPt4Au3_gen_output1_spg_7_7_struct_000057_spg7,11.875,0.33071891388307384
CrystalFormer-alex20,formula_Y3SnC_gen_output4_spg_62_62_struct_000026_spg62_relaxed.cif,-0.001202181,-8.537380089969781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3SnC_gen_output4_spg_62_62_struct_000026_spg62_relaxed.cif,-0.6137004,Y3SnC_gen_output4_spg_62_62_struct_000026_spg62,4.0,2.6076809620810595
CrystalFormer-alex20,formula_YbScGaO6_gen_output0_spg_7_7_struct_000048_spg7_relaxed.cif,1.0019343,-0.1273446507964472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbScGaO6_gen_output0_spg_7_7_struct_000048_spg7_relaxed.cif,-2.2706757,YbScGaO6_gen_output0_spg_7_7_struct_000048_spg7,2.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_YbGa2Pd3_gen_output1_spg_194_194_struct_000037_spg194_relaxed.cif,-0.00023189932,-9.719758190728512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbGa2Pd3_gen_output1_spg_194_194_struct_000037_spg194_relaxed.cif,-0.7999903,YbGa2Pd3_gen_output1_spg_194_194_struct_000037_spg194,8.0,3.7859388972001824
CrystalFormer-alex20,formula_YAl4Rh_gen_output0_spg_51_51_struct_000013_spg51_relaxed.cif,-0.0007224381,-1.122905107633103e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAl4Rh_gen_output0_spg_51_51_struct_000013_spg51_relaxed.cif,-0.72940373,YAl4Rh_gen_output0_spg_51_51_struct_000013_spg51,5.166666666666667,2.6718699236468995
CrystalFormer-alex20,formula_Y2CdGaSe5_gen_output0_spg_36_36_struct_000033_spg36_relaxed.cif,0.99881625,-0.3304568250923222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2CdGaSe5_gen_output0_spg_36_36_struct_000033_spg36_relaxed.cif,-1.1439332,Y2CdGaSe5_gen_output0_spg_36_36_struct_000033_spg36,3.5555555555555554,2.1140330656044943
CrystalFormer-alex20,formula_Y4Ir_gen_output0_spg_141_141_struct_000165_spg141_relaxed.cif,-4.188344e-05,-0.8691047275154931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4Ir_gen_output0_spg_141_141_struct_000165_spg141_relaxed.cif,-0.44847277,Y4Ir_gen_output0_spg_141_141_struct_000165_spg141,1.6,1.2
CrystalFormer-alex20,formula_Zn3Ga(Pt2Au3)2_gen_output6_spg_1_1_struct_000044_spg1_relaxed.cif,0.00092162937,-0.0073153380810237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3Ga(Pt2Au3)2_gen_output6_spg_1_1_struct_000044_spg1_relaxed.cif,-0.3073191,Zn3Ga(Pt2Au3)2_gen_output6_spg_1_1_struct_000044_spg1,7.428571428571429,1.5452362609131383
CrystalFormer-alex20,formula_Zn2Pt2Au_gen_output1_spg_31_31_struct_000052_spg31_relaxed.cif,0.00083938614,-1.5310416022790516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Pt2Au_gen_output1_spg_31_31_struct_000052_spg31_relaxed.cif,-0.33375162,Zn2Pt2Au_gen_output1_spg_31_31_struct_000052_spg31,5.6,1.4966629547095764
CrystalFormer-alex20,formula_Zn2Cd4In_gen_output0_spg_166_166_struct_000174_spg166_relaxed.cif,-0.0023733675,-0.7980022675987988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Cd4In_gen_output0_spg_166_166_struct_000174_spg166_relaxed.cif,-0.008274227,Zn2Cd4In_gen_output0_spg_166_166_struct_000174_spg166,4.285714285714286,4.130523512800274
CrystalFormer-alex20,formula_Zn2Pt3Au4_gen_output16_spg_12_12_struct_000036_spg12_relaxed.cif,0.0007262714,-8.605736184097727e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Pt3Au4_gen_output16_spg_12_12_struct_000036_spg12_relaxed.cif,-0.2538957,Zn2Pt3Au4_gen_output16_spg_12_12_struct_000036_spg12,12.0,0.0
CrystalFormer-alex20,formula_Y4Sc3_gen_output2_spg_71_71_struct_000062_spg71_relaxed.cif,-0.0011513643,-1.068302499763042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4Sc3_gen_output2_spg_71_71_struct_000062_spg71_relaxed.cif,0.007583365,Y4Sc3_gen_output2_spg_71_71_struct_000062_spg71,11.714285714285714,0.45175395145262565
CrystalFormer-alex20,formula_YbZnAu_gen_output13_spg_62_62_struct_000022_spg62_relaxed.cif,-7.401034e-05,-6.447530445401918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnAu_gen_output13_spg_62_62_struct_000022_spg62_relaxed.cif,-0.72454774,YbZnAu_gen_output13_spg_62_62_struct_000022_spg62,6.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_Y2Cd6Pd_gen_output8_spg_14_14_struct_000051_spg14_relaxed.cif,-0.0011488646,-1.4949139809547811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Cd6Pd_gen_output8_spg_14_14_struct_000051_spg14_relaxed.cif,-0.3546602,Y2Cd6Pd_gen_output8_spg_14_14_struct_000051_spg14,5.333333333333333,2.6246692913372702
CrystalFormer-alex20,formula_Zn(PtAu)2_gen_output1_spg_4_4_struct_000003_spg4_relaxed.cif,0.0014434829,-0.7819010680487036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn(PtAu)2_gen_output1_spg_4_4_struct_000003_spg4_relaxed.cif,-0.23153538,Zn(PtAu)2_gen_output1_spg_4_4_struct_000003_spg4,8.8,1.7204650534085253
CrystalFormer-alex20,formula_YTlPd_gen_output2_spg_189_189_struct_000023_spg189_relaxed.cif,-0.0012246408,-2.736791758142864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YTlPd_gen_output2_spg_189_189_struct_000023_spg189_relaxed.cif,-0.6668974,YTlPd_gen_output2_spg_189_189_struct_000023_spg189,6.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_ZnS_gen_output1_spg_186_186_struct_000049_spg186_relaxed.cif,1.001051,-0.2521392306444397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnS_gen_output1_spg_186_186_struct_000049_spg186_relaxed.cif,-1.1521672,ZnS_gen_output1_spg_186_186_struct_000049_spg186,4.0,0.0
CrystalFormer-alex20,formula_WClO3_gen_output0_spg_33_33_struct_000056_spg33_relaxed.cif,1.0010612,-0.310622895963014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_WClO3_gen_output0_spg_33_33_struct_000056_spg33_relaxed.cif,-1.0662812,WClO3_gen_output0_spg_33_33_struct_000056_spg33,1.8,1.1661903789690602
CrystalFormer-alex20,formula_YbEuO2_gen_output0_spg_19_19_struct_000050_spg19_relaxed.cif,-0.0016985312,-0.0650731041591392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbEuO2_gen_output0_spg_19_19_struct_000050_spg19_relaxed.cif,-3.2612135,YbEuO2_gen_output0_spg_19_19_struct_000050_spg19,4.0,0.0
CrystalFormer-alex20,formula_Zn4Cd4In_gen_output2_spg_139_139_struct_000028_spg139_relaxed.cif,-0.001852423,-0.7817186202088805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn4Cd4In_gen_output2_spg_139_139_struct_000028_spg139_relaxed.cif,0.010999322,Zn4Cd4In_gen_output2_spg_139_139_struct_000028_spg139,8.88888888888889,3.478327964999673
CrystalFormer-alex20,formula_ZnCu6Au_gen_output15_spg_194_194_struct_000090_spg194_relaxed.cif,0.00030596927,-3.1699898611245048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCu6Au_gen_output15_spg_194_194_struct_000090_spg194_relaxed.cif,0.3887132,ZnCu6Au_gen_output15_spg_194_194_struct_000090_spg194,6.25,0.6614378277661477
CrystalFormer-alex20,formula_W_gen_output0_spg_20_20_struct_000019_spg20_relaxed.cif,-0.00077421963,-3.71537393426568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_W_gen_output0_spg_20_20_struct_000019_spg20_relaxed.cif,0.7353692,W_gen_output0_spg_20_20_struct_000019_spg20,6.0,0.0
CrystalFormer-alex20,formula_YSnO3_gen_output0_spg_4_4_struct_000051_spg4_relaxed.cif,1.0018729,-7.11210834763079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YSnO3_gen_output0_spg_4_4_struct_000051_spg4_relaxed.cif,-2.920287,YSnO3_gen_output0_spg_4_4_struct_000051_spg4,3.4,1.019803902718557
CrystalFormer-alex20,formula_Zn2Ge2Rh_gen_output2_spg_127_127_struct_000096_spg127_relaxed.cif,-0.00021388382,-3.005995552304711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Ge2Rh_gen_output2_spg_127_127_struct_000096_spg127_relaxed.cif,-0.120061636,Zn2Ge2Rh_gen_output2_spg_127_127_struct_000096_spg127,5.2,0.7483314773547882
CrystalFormer-alex20,formula_ZnInI_gen_output3_spg_164_164_struct_000091_spg164_relaxed.cif,-0.0014441423,-0.9678888508509126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnInI_gen_output3_spg_164_164_struct_000091_spg164_relaxed.cif,-0.40964815,ZnInI_gen_output3_spg_164_164_struct_000091_spg164,5.0,1.4142135623730951
CrystalFormer-alex20,formula_Yb2HgPd2_gen_output2_spg_127_127_struct_000047_spg127_relaxed.cif,-0.00033145398,3.707808281507869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2HgPd2_gen_output2_spg_127_127_struct_000047_spg127_relaxed.cif,-0.79585075,Yb2HgPd2_gen_output2_spg_127_127_struct_000047_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_YEr2Ir_gen_output1_spg_62_62_struct_000001_spg62_relaxed.cif,-0.00042840838,-6.624142255837518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YEr2Ir_gen_output1_spg_62_62_struct_000001_spg62_relaxed.cif,-0.5953506,YEr2Ir_gen_output1_spg_62_62_struct_000001_spg62,3.0,1.7320508075688772
CrystalFormer-alex20,formula_ZnInN_gen_output0_spg_205_205_struct_000049_spg205_relaxed.cif,0.32304645,-4.700533395234347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnInN_gen_output0_spg_205_205_struct_000049_spg205_relaxed.cif,0.22903043,ZnInN_gen_output0_spg_205_205_struct_000049_spg205,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Zn2Co3Ni7_gen_output0_spg_38_38_struct_000089_spg38_relaxed.cif,-2.7656555e-05,-2.4169333885222315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Co3Ni7_gen_output0_spg_38_38_struct_000089_spg38_relaxed.cif,0.029779285,Zn2Co3Ni7_gen_output0_spg_38_38_struct_000089_spg38,10.333333333333334,1.5986105077709065
CrystalFormer-alex20,formula_YAsRh_gen_output0_spg_109_109_struct_000072_spg109_relaxed.cif,-0.0015410669,-1.311668437042549e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAsRh_gen_output0_spg_109_109_struct_000072_spg109_relaxed.cif,-1.1594019,YAsRh_gen_output0_spg_109_109_struct_000072_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_YPaGa4_gen_output3_spg_191_191_struct_000079_spg191_relaxed.cif,-0.0006684959,-8.888074345086578e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YPaGa4_gen_output3_spg_191_191_struct_000079_spg191_relaxed.cif,-0.51809365,YPaGa4_gen_output3_spg_191_191_struct_000079_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_Y2NpRh3_gen_output5_spg_164_164_struct_000041_spg164_relaxed.cif,-0.0010254532,-0.6635082112450853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2NpRh3_gen_output5_spg_164_164_struct_000041_spg164_relaxed.cif,-0.6168561,Y2NpRh3_gen_output5_spg_164_164_struct_000041_spg164,8.0,0.0
CrystalFormer-alex20,formula_ZrCuIr_gen_output2_spg_74_74_struct_000039_spg74_relaxed.cif,-0.0003098175,-1.0485562807382407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZrCuIr_gen_output2_spg_74_74_struct_000039_spg74_relaxed.cif,-0.60263,ZrCuIr_gen_output2_spg_74_74_struct_000039_spg74,8.666666666666666,3.7712361663282534
CrystalFormer-alex20,formula_YbMn_gen_output0_spg_67_67_struct_000007_spg67_relaxed.cif,-0.0020398572,-3.1490565601236216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbMn_gen_output0_spg_67_67_struct_000007_spg67_relaxed.cif,0.1635809,YbMn_gen_output0_spg_67_67_struct_000007_spg67,4.5,0.5
CrystalFormer-alex20,formula_YCuSe2_gen_output0_spg_113_113_struct_000071_spg113_relaxed.cif,1.0020983,-8.152901250194167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YCuSe2_gen_output0_spg_113_113_struct_000071_spg113_relaxed.cif,-1.2040435,YCuSe2_gen_output0_spg_113_113_struct_000071_spg113,4.5,0.8660254037844386
CrystalFormer-alex20,formula_YTlCdIn_gen_output0_spg_47_47_struct_000074_spg47_relaxed.cif,-0.0004595667,-0.4406587436959397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YTlCdIn_gen_output0_spg_47_47_struct_000074_spg47_relaxed.cif,-0.33368903,YTlCdIn_gen_output0_spg_47_47_struct_000074_spg47,12.0,0.0
CrystalFormer-alex20,formula_YbZnCd_gen_output11_spg_63_63_struct_000083_spg63_relaxed.cif,-0.001962319,-1.082647633341733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnCd_gen_output11_spg_63_63_struct_000083_spg63_relaxed.cif,-0.31725773,YbZnCd_gen_output11_spg_63_63_struct_000083_spg63,6.333333333333333,1.247219128924647
CrystalFormer-alex20,formula_Zn2CdInHS4Cl_gen_output0_spg_1_1_struct_000284_spg1_relaxed.cif,0.99971116,-0.571504872820942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2CdInHS4Cl_gen_output0_spg_1_1_struct_000284_spg1_relaxed.cif,-0.95202005,Zn2CdInHS4Cl_gen_output0_spg_1_1_struct_000284_spg1,2.7,1.004987562112089
CrystalFormer-alex20,formula_YScAu_gen_output0_spg_189_189_struct_000025_spg189_relaxed.cif,-9.690225e-05,-0.8626270339128068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YScAu_gen_output0_spg_189_189_struct_000025_spg189_relaxed.cif,-0.65966916,YScAu_gen_output0_spg_189_189_struct_000025_spg189,2.6666666666666665,2.357022603955159
CrystalFormer-alex20,formula_Y3I2_gen_output0_spg_167_167_struct_000115_spg167_relaxed.cif,-0.0020057037,-0.0061660728091154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3I2_gen_output0_spg_167_167_struct_000115_spg167_relaxed.cif,-0.89681876,Y3I2_gen_output0_spg_167_167_struct_000115_spg167,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Zn2InGa2H_gen_output0_spg_66_66_struct_000029_spg66_relaxed.cif,-0.00087945536,-3.865655461056287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2InGa2H_gen_output0_spg_66_66_struct_000029_spg66_relaxed.cif,-0.020166561,Zn2InGa2H_gen_output0_spg_66_66_struct_000029_spg66,3.3333333333333335,2.0548046676563256
CrystalFormer-alex20,formula_YbScSi2O7_gen_output3_spg_5_5_struct_000002_spg5_relaxed.cif,1.0003642,-0.0564481927844779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbScSi2O7_gen_output3_spg_5_5_struct_000002_spg5_relaxed.cif,-3.3577945,YbScSi2O7_gen_output3_spg_5_5_struct_000002_spg5,2.5454545454545454,1.9708621262435273
CrystalFormer-alex20,formula_Yb2H6Rh_gen_output44_spg_225_225_struct_000007_spg225_relaxed.cif,-0.001016669,-7.994194902566076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2H6Rh_gen_output44_spg_225_225_struct_000007_spg225_relaxed.cif,-0.7508272,Yb2H6Rh_gen_output44_spg_225_225_struct_000007_spg225,4.0,4.546060565661952
CrystalFormer-alex20,formula_Y7(PtRh)2_gen_output0_spg_44_44_struct_000008_spg44_relaxed.cif,-0.00038594007,-0.0564387075245872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y7(PtRh)2_gen_output0_spg_44_44_struct_000008_spg44_relaxed.cif,-0.84260607,Y7(PtRh)2_gen_output0_spg_44_44_struct_000008_spg44,5.090909090909091,1.6762808104168887
CrystalFormer-alex20,formula_Zn3BrCl7_gen_output0_spg_156_156_struct_000159_spg156_relaxed.cif,0.9968116,-1.5179212940855449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3BrCl7_gen_output0_spg_156_156_struct_000159_spg156_relaxed.cif,-1.3342018,Zn3BrCl7_gen_output0_spg_156_156_struct_000159_spg156,3.0,1.2792042981336627
CrystalFormer-alex20,formula_VZnTcRh_gen_output3_spg_216_216_struct_000088_spg216_relaxed.cif,-0.0006407611,6.339856952651467e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_VZnTcRh_gen_output3_spg_216_216_struct_000088_spg216_relaxed.cif,-0.26942283,VZnTcRh_gen_output3_spg_216_216_struct_000088_spg216,8.0,0.0
CrystalFormer-alex20,formula_YSnO5_gen_output0_spg_31_31_struct_000089_spg31_relaxed.cif,0.0018049702,-3.695921504893159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YSnO5_gen_output0_spg_31_31_struct_000089_spg31_relaxed.cif,-1.834571,YSnO5_gen_output0_spg_31_31_struct_000089_spg31,2.142857142857143,1.7261494247992248
CrystalFormer-alex20,formula_ZnInSn_gen_output4_spg_156_156_struct_000032_spg156_relaxed.cif,0.00082610175,-1.0768203144610358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnInSn_gen_output4_spg_156_156_struct_000032_spg156_relaxed.cif,0.091924876,ZnInSn_gen_output4_spg_156_156_struct_000032_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_YSiSnO_gen_output0_spg_186_186_struct_000188_spg186_relaxed.cif,0.0007282607,-1.6766856258113176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YSiSnO_gen_output0_spg_186_186_struct_000188_spg186_relaxed.cif,-1.5214418,YSiSnO_gen_output0_spg_186_186_struct_000188_spg186,2.0,1.0
CrystalFormer-alex20,formula_YO4_gen_output0_spg_9_9_struct_000021_spg9_relaxed.cif,0.0048865005,-1.5544822276312484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YO4_gen_output0_spg_9_9_struct_000021_spg9_relaxed.cif,-1.6502441,YO4_gen_output0_spg_9_9_struct_000021_spg9,2.4,2.8000000000000003
CrystalFormer-alex20,formula_YbH6Pd_gen_output0_spg_205_205_struct_000029_spg205_relaxed.cif,-0.00012926385,-1.907853022785356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbH6Pd_gen_output0_spg_205_205_struct_000029_spg205_relaxed.cif,-0.463626,YbH6Pd_gen_output0_spg_205_205_struct_000029_spg205,3.0,3.774917217635375
CrystalFormer-alex20,formula_YBi5_gen_output0_spg_26_26_struct_000075_spg26_relaxed.cif,0.0009914599,-0.0166363472035759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YBi5_gen_output0_spg_26_26_struct_000075_spg26_relaxed.cif,-0.29317987,YBi5_gen_output0_spg_26_26_struct_000075_spg26,6.5,1.707825127659933
CrystalFormer-alex20,formula_ZnCuRh_gen_output6_spg_15_15_struct_000036_spg15_relaxed.cif,-0.00075448304,4.59663887224826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCuRh_gen_output6_spg_15_15_struct_000036_spg15_relaxed.cif,-0.22621772,ZnCuRh_gen_output6_spg_15_15_struct_000036_spg15,12.0,0.0
CrystalFormer-alex20,formula_Zr6TlIn_gen_output0_spg_200_200_struct_000090_spg200_relaxed.cif,-0.00032220036,-9.927277825184109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr6TlIn_gen_output0_spg_200_200_struct_000090_spg200_relaxed.cif,-0.15908593,Zr6TlIn_gen_output0_spg_200_200_struct_000090_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Zn3CdAu2_gen_output4_spg_8_8_struct_000039_spg8_relaxed.cif,-0.00026804954,-0.1452511990678658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3CdAu2_gen_output4_spg_8_8_struct_000039_spg8_relaxed.cif,-0.13989112,Zn3CdAu2_gen_output4_spg_8_8_struct_000039_spg8,7.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_YbZnSn_gen_output0_spg_186_186_struct_000158_spg186_relaxed.cif,-0.0006080903,-0.1848673721954689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnSn_gen_output0_spg_186_186_struct_000158_spg186_relaxed.cif,-0.5297218,YbZnSn_gen_output0_spg_186_186_struct_000158_spg186,4.333333333333333,1.885618083164127
CrystalFormer-alex20,formula_Zn4Cu4Rh_gen_output0_spg_87_87_struct_000077_spg87_relaxed.cif,-0.0019959584,-5.799264675578828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn4Cu4Rh_gen_output0_spg_87_87_struct_000077_spg87_relaxed.cif,-0.18733151,Zn4Cu4Rh_gen_output0_spg_87_87_struct_000077_spg87,12.0,0.0
CrystalFormer-alex20,formula_Y3I4_gen_output1_spg_186_186_struct_000083_spg186_relaxed.cif,-0.0017203018,-1.076771068825087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3I4_gen_output1_spg_186_186_struct_000083_spg186_relaxed.cif,-0.9852859,Y3I4_gen_output1_spg_186_186_struct_000083_spg186,2.5714285714285716,0.49487165930539356
CrystalFormer-alex20,formula_Zn(HO)2_gen_output0_spg_46_46_struct_000050_spg46_relaxed.cif,0.9968419,-6.365356947821815e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn(HO)2_gen_output0_spg_46_46_struct_000050_spg46_relaxed.cif,-0.29340643,Zn(HO)2_gen_output0_spg_46_46_struct_000050_spg46,1.2,0.4
CrystalFormer-alex20,formula_ZnFe2H_gen_output0_spg_70_70_struct_000089_spg70_relaxed.cif,-0.00033794343,-19.10195801148173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe2H_gen_output0_spg_70_70_struct_000089_spg70_relaxed.cif,-0.07234674,ZnFe2H_gen_output0_spg_70_70_struct_000089_spg70,2.75,1.299038105676658
CrystalFormer-alex20,formula_ZnGa2Pt3_gen_output0_spg_57_57_struct_000037_spg57_relaxed.cif,-5.134195e-05,-0.8997332124429794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnGa2Pt3_gen_output0_spg_57_57_struct_000037_spg57_relaxed.cif,-0.5762229,ZnGa2Pt3_gen_output0_spg_57_57_struct_000037_spg57,9.0,1.9148542155126762
CrystalFormer-alex20,formula_Y2MgAl_gen_output58_spg_225_225_struct_000016_spg225_relaxed.cif,-0.00059049577,-1.650756544610574e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2MgAl_gen_output58_spg_225_225_struct_000016_spg225_relaxed.cif,-0.2744399,Y2MgAl_gen_output58_spg_225_225_struct_000016_spg225,8.0,0.0
CrystalFormer-alex20,formula_Y(PPd2)2_gen_output0_spg_136_136_struct_000062_spg136_relaxed.cif,0.0004946403,-4.28479128741591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y(PPd2)2_gen_output0_spg_136_136_struct_000062_spg136_relaxed.cif,-0.8253424,Y(PPd2)2_gen_output0_spg_136_136_struct_000062_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_ZnFe2Ir_gen_output0_spg_35_35_struct_000014_spg35_relaxed.cif,0.00012075156,-1.450725163615212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe2Ir_gen_output0_spg_35_35_struct_000014_spg35_relaxed.cif,-0.069361486,ZnFe2Ir_gen_output0_spg_35_35_struct_000014_spg35,12.0,0.0
CrystalFormer-alex20,formula_ZnCu4Rh_gen_output6_spg_216_216_struct_000009_spg216_relaxed.cif,-0.0011464953,-0.7418978211653932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCu4Rh_gen_output6_spg_216_216_struct_000009_spg216_relaxed.cif,-0.07489831,ZnCu4Rh_gen_output6_spg_216_216_struct_000009_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_YErPtRh_gen_output1_spg_99_99_struct_000005_spg99_relaxed.cif,-0.00041309,-7.93832505991402e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YErPtRh_gen_output1_spg_99_99_struct_000005_spg99_relaxed.cif,-1.0965624,YErPtRh_gen_output1_spg_99_99_struct_000005_spg99,8.0,0.0
CrystalFormer-alex20,formula_Y2AgHg_gen_output45_spg_225_225_struct_000066_spg225_relaxed.cif,-0.00085335225,2.2076677767881328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2AgHg_gen_output45_spg_225_225_struct_000066_spg225_relaxed.cif,-0.42219242,Y2AgHg_gen_output45_spg_225_225_struct_000066_spg225,8.0,0.0
CrystalFormer-alex20,formula_YCd(InCl3)2_gen_output0_spg_146_146_struct_000181_spg146_relaxed.cif,0.998371,-2.0128306788313264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YCd(InCl3)2_gen_output0_spg_146_146_struct_000181_spg146_relaxed.cif,-1.8587925,YCd(InCl3)2_gen_output0_spg_146_146_struct_000181_spg146,3.3,2.238302928559939
CrystalFormer-alex20,formula_YbYZn17_gen_output0_spg_160_160_struct_000003_spg160_relaxed.cif,-0.0020895228,6.928066176293991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbYZn17_gen_output0_spg_160_160_struct_000003_spg160_relaxed.cif,-0.24001867,YbYZn17_gen_output0_spg_160_160_struct_000003_spg160,8.894736842105264,2.1495345112275936
CrystalFormer-alex20,formula_Zr4BeCu_gen_output0_spg_97_97_struct_000002_spg97_relaxed.cif,0.00013709813,-0.0093761696786001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr4BeCu_gen_output0_spg_97_97_struct_000002_spg97_relaxed.cif,-0.12876604,Zr4BeCu_gen_output0_spg_97_97_struct_000002_spg97,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_YbNd2MnO6_gen_output0_spg_7_7_struct_000012_spg7_relaxed.cif,1.0004382,-0.5921559663039493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbNd2MnO6_gen_output0_spg_7_7_struct_000012_spg7_relaxed.cif,-2.8142138,YbNd2MnO6_gen_output0_spg_7_7_struct_000012_spg7,2.6,1.2806248474865698
CrystalFormer-alex20,formula_Zn5GaHg8_gen_output0_spg_82_82_struct_000032_spg82_relaxed.cif,-0.0012164041,-0.3307269428774245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn5GaHg8_gen_output0_spg_82_82_struct_000032_spg82_relaxed.cif,0.021523848,Zn5GaHg8_gen_output0_spg_82_82_struct_000032_spg82,6.857142857142857,1.2453996981544784
CrystalFormer-alex20,formula_Zn4CdIn_gen_output5_spg_216_216_struct_000005_spg216_relaxed.cif,-0.0021293722,-0.7647920600856263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn4CdIn_gen_output5_spg_216_216_struct_000005_spg216_relaxed.cif,0.07676698,Zn4CdIn_gen_output5_spg_216_216_struct_000005_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Y3Si2Ir3_gen_output7_spg_63_63_struct_000013_spg63_relaxed.cif,0.00047880784,-1.5221244256475088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Si2Ir3_gen_output7_spg_63_63_struct_000013_spg63_relaxed.cif,-1.03409,Y3Si2Ir3_gen_output7_spg_63_63_struct_000013_spg63,5.625,3.1991209730174317
CrystalFormer-alex20,formula_Yb2ZnCd6_gen_output1_spg_136_136_struct_000071_spg136_relaxed.cif,-0.003161043,-1.4183351691397867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2ZnCd6_gen_output1_spg_136_136_struct_000071_spg136_relaxed.cif,-0.32360214,Yb2ZnCd6_gen_output1_spg_136_136_struct_000071_spg136,12.0,0.0
CrystalFormer-alex20,formula_Zn3CrO6_gen_output0_spg_161_161_struct_000059_spg161_relaxed.cif,1.0005976,-0.0185183020966185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3CrO6_gen_output0_spg_161_161_struct_000059_spg161_relaxed.cif,-1.5695002,Zn3CrO6_gen_output0_spg_161_161_struct_000059_spg161,3.0,1.3416407864998738
CrystalFormer-alex20,formula_YbGa2Pd_gen_output4_spg_63_63_struct_000047_spg63_relaxed.cif,-0.0011656582,-5.585179714780595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbGa2Pd_gen_output4_spg_63_63_struct_000047_spg63_relaxed.cif,-0.75606525,YbGa2Pd_gen_output4_spg_63_63_struct_000047_spg63,6.0,1.0
CrystalFormer-alex20,formula_WO4_gen_output0_spg_4_4_struct_000024_spg4_relaxed.cif,-0.0012236834,-1.27025528552937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_WO4_gen_output0_spg_4_4_struct_000024_spg4_relaxed.cif,-1.0343407,WO4_gen_output0_spg_4_4_struct_000024_spg4,1.2,0.4
CrystalFormer-alex20,formula_Y5AlRh2_gen_output3_spg_140_140_struct_000006_spg140_relaxed.cif,-0.0010384619,-5.143347536102934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y5AlRh2_gen_output3_spg_140_140_struct_000006_spg140_relaxed.cif,-0.59039164,Y5AlRh2_gen_output3_spg_140_140_struct_000006_spg140,5.5,3.0
CrystalFormer-alex20,formula_Y2Cd3Pd5_gen_output0_spg_36_36_struct_000064_spg36_relaxed.cif,-0.00014655292,-2.7713685414154416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Cd3Pd5_gen_output0_spg_36_36_struct_000064_spg36_relaxed.cif,-0.66635704,Y2Cd3Pd5_gen_output0_spg_36_36_struct_000064_spg36,6.4,1.42828568570857
CrystalFormer-alex20,formula_Y3TmPt2_gen_output0_spg_26_26_struct_000038_spg26_relaxed.cif,-0.0005555898,-6.512865576718265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3TmPt2_gen_output0_spg_26_26_struct_000038_spg26_relaxed.cif,-0.9396583,Y3TmPt2_gen_output0_spg_26_26_struct_000038_spg26,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_YbY3Zn_gen_output0_spg_59_59_struct_000092_spg59_relaxed.cif,-0.0008212179,-0.7924280400223229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbY3Zn_gen_output0_spg_59_59_struct_000092_spg59_relaxed.cif,-0.121023744,YbY3Zn_gen_output0_spg_59_59_struct_000092_spg59,3.6,2.244994432064365
CrystalFormer-alex20,formula_Yb5Zn3_gen_output0_spg_140_140_struct_000077_spg140_relaxed.cif,-0.0012841299,-0.7295893980624939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb5Zn3_gen_output0_spg_140_140_struct_000077_spg140_relaxed.cif,-0.2242012,Yb5Zn3_gen_output0_spg_140_140_struct_000077_spg140,5.5,1.9364916731037085
CrystalFormer-alex20,formula_Zn6Fe2Rh_gen_output0_spg_162_162_struct_000044_spg162_relaxed.cif,-0.0007591024,-2.621341915161174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn6Fe2Rh_gen_output0_spg_162_162_struct_000044_spg162_relaxed.cif,-0.0024674386,Zn6Fe2Rh_gen_output0_spg_162_162_struct_000044_spg162,8.0,0.0
CrystalFormer-alex20,formula_Zn6InGa2Si_gen_output1_spg_59_59_struct_000023_spg59_relaxed.cif,0.00032625347,-0.4070107143485947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn6InGa2Si_gen_output1_spg_59_59_struct_000023_spg59_relaxed.cif,0.024217352,Zn6InGa2Si_gen_output1_spg_59_59_struct_000023_spg59,5.6,1.7435595774162693
CrystalFormer-alex20,formula_ZnHO2_gen_output0_spg_19_19_struct_000096_spg19_relaxed.cif,0.9966949,-1.9820754212168987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnHO2_gen_output0_spg_19_19_struct_000096_spg19_relaxed.cif,-0.71343076,ZnHO2_gen_output0_spg_19_19_struct_000096_spg19,1.5,0.5
CrystalFormer-alex20,formula_YCoP_gen_output0_spg_109_109_struct_000008_spg109_relaxed.cif,-0.0011557415,-0.0458052816027104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YCoP_gen_output0_spg_109_109_struct_000008_spg109_relaxed.cif,-1.1282355,YCoP_gen_output0_spg_109_109_struct_000008_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_Y3Ir3Pb4_gen_output0_spg_220_220_struct_000025_spg220_relaxed.cif,0.0017089099,-0.502170316405179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Ir3Pb4_gen_output0_spg_220_220_struct_000025_spg220_relaxed.cif,-0.52474546,Y3Ir3Pb4_gen_output0_spg_220_220_struct_000025_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_YCdPd2_gen_output0_spg_6_6_struct_000016_spg6_relaxed.cif,-0.00017057359,-1.1603484815755554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YCdPd2_gen_output0_spg_6_6_struct_000016_spg6_relaxed.cif,-0.7299111,YCdPd2_gen_output0_spg_6_6_struct_000016_spg6,8.0,1.0
CrystalFormer-alex20,formula_Y3AgHg5_gen_output0_spg_193_193_struct_000160_spg193_relaxed.cif,-0.0012304783,-0.158145691221677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3AgHg5_gen_output0_spg_193_193_struct_000160_spg193_relaxed.cif,-0.39936173,Y3AgHg5_gen_output0_spg_193_193_struct_000160_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_Zn4Cd2In_gen_output0_spg_136_136_struct_000076_spg136_relaxed.cif,-0.0018554777,-0.6669300338617467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn4Cd2In_gen_output0_spg_136_136_struct_000076_spg136_relaxed.cif,0.0074101686,Zn4Cd2In_gen_output0_spg_136_136_struct_000076_spg136,4.857142857142857,0.9897433186107871
CrystalFormer-alex20,formula_Zn3H3Rh_gen_output9_spg_221_221_struct_000098_spg221_relaxed.cif,0.00047652423,-30.56041287901976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3H3Rh_gen_output9_spg_221_221_struct_000098_spg221_relaxed.cif,-0.09932704,Zn3H3Rh_gen_output9_spg_221_221_struct_000098_spg221,5.142857142857143,0.9897433186107869
CrystalFormer-alex20,formula_Y2Zn4Pt3_gen_output0_spg_64_64_struct_000044_spg64_relaxed.cif,-0.00040002167,-1.183404848790875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Zn4Pt3_gen_output0_spg_64_64_struct_000044_spg64_relaxed.cif,-0.81153214,Y2Zn4Pt3_gen_output0_spg_64_64_struct_000044_spg64,6.222222222222222,2.4393887111222385
CrystalFormer-alex20,formula_YTh2Rh9_gen_output4_spg_160_160_struct_000034_spg160_relaxed.cif,-0.0018408075,-0.8064775788185903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YTh2Rh9_gen_output4_spg_160_160_struct_000034_spg160_relaxed.cif,-0.49447167,YTh2Rh9_gen_output4_spg_160_160_struct_000034_spg160,5.0,0.7071067811865476
CrystalFormer-alex20,formula_Yb2Tm_gen_output0_spg_191_191_struct_000087_spg191_relaxed.cif,-0.00029191375,-1.2137532200371883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2Tm_gen_output0_spg_191_191_struct_000087_spg191_relaxed.cif,-0.0024613142,Yb2Tm_gen_output0_spg_191_191_struct_000087_spg191,8.0,4.242640687119285
CrystalFormer-alex20,formula_Zn2Pt3Au2_gen_output0_spg_43_43_struct_000059_spg43_relaxed.cif,0.00018067658,-1.988223034487143e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Pt3Au2_gen_output0_spg_43_43_struct_000059_spg43_relaxed.cif,-0.321026,Zn2Pt3Au2_gen_output0_spg_43_43_struct_000059_spg43,7.714285714285714,1.749635530559413
CrystalFormer-alex20,formula_YbDyYTm_gen_output0_spg_119_119_struct_000191_spg119_relaxed.cif,0.00018466264,-2.9959228605943816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbDyYTm_gen_output0_spg_119_119_struct_000191_spg119_relaxed.cif,0.10414472,YbDyYTm_gen_output0_spg_119_119_struct_000191_spg119,12.0,0.0
CrystalFormer-alex20,formula_Y2Te_gen_output0_spg_205_205_struct_000036_spg205_relaxed.cif,-0.0026270822,-0.9429756254301886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Te_gen_output0_spg_205_205_struct_000036_spg205_relaxed.cif,-0.74111223,Y2Te_gen_output0_spg_205_205_struct_000036_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Zn6TcRh_gen_output0_spg_200_200_struct_000051_spg200_relaxed.cif,-0.0017141551,-0.6265999226784118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn6TcRh_gen_output0_spg_200_200_struct_000051_spg200_relaxed.cif,-0.19840336,Zn6TcRh_gen_output0_spg_200_200_struct_000051_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_YbSn_gen_output0_spg_218_218_struct_000001_spg218_relaxed.cif,0.0003087595,-0.3500073338896589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbSn_gen_output0_spg_218_218_struct_000001_spg218_relaxed.cif,-0.62237597,YbSn_gen_output0_spg_218_218_struct_000001_spg218,5.0,1.0
CrystalFormer-alex20,formula_YbPd_gen_output1_spg_62_62_struct_000064_spg62_relaxed.cif,-0.0008086562,5.33845391034352e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbPd_gen_output1_spg_62_62_struct_000064_spg62_relaxed.cif,-0.86787915,YbPd_gen_output1_spg_62_62_struct_000064_spg62,8.0,1.0
CrystalFormer-alex20,formula_YbZn2Cu3_gen_output4_spg_191_191_struct_000038_spg191_relaxed.cif,-0.00052248687,-2.741342359358301e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZn2Cu3_gen_output4_spg_191_191_struct_000038_spg191_relaxed.cif,-0.27625766,YbZn2Cu3_gen_output4_spg_191_191_struct_000038_spg191,7.0,1.0
CrystalFormer-alex20,formula_ZnFe5Co3_gen_output0_spg_25_25_struct_000090_spg25_relaxed.cif,-0.0005239807,-3.296350850004533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe5Co3_gen_output0_spg_25_25_struct_000090_spg25_relaxed.cif,0.13468346,ZnFe5Co3_gen_output0_spg_25_25_struct_000090_spg25,8.666666666666666,1.3333333333333333
CrystalFormer-alex20,formula_YThTeC_gen_output3_spg_160_160_struct_000068_spg160_relaxed.cif,-0.00030321628,-0.0767348126069681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YThTeC_gen_output3_spg_160_160_struct_000068_spg160_relaxed.cif,-0.93089914,YThTeC_gen_output3_spg_160_160_struct_000068_spg160,4.5,1.5
CrystalFormer-alex20,formula_Y3GaNi3_gen_output3_spg_63_63_struct_000015_spg63_relaxed.cif,-0.0010547191,7.760520614656885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3GaNi3_gen_output3_spg_63_63_struct_000015_spg63_relaxed.cif,-0.53220046,Y3GaNi3_gen_output3_spg_63_63_struct_000015_spg63,4.428571428571429,1.761261143705422
CrystalFormer-alex20,formula_YAlCo_gen_output0_spg_109_109_struct_000183_spg109_relaxed.cif,-0.00036260858,-1.1210037383950855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAlCo_gen_output0_spg_109_109_struct_000183_spg109_relaxed.cif,-0.47115862,YAlCo_gen_output0_spg_109_109_struct_000183_spg109,5.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_Y8Co6Pb_gen_output0_spg_204_204_struct_000099_spg204_relaxed.cif,-0.0008719489,-0.02669830379496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y8Co6Pb_gen_output0_spg_204_204_struct_000099_spg204_relaxed.cif,-0.19424179,Y8Co6Pb_gen_output0_spg_204_204_struct_000099_spg204,4.0,1.0954451150103321
CrystalFormer-alex20,formula_Zr3TlH3_gen_output0_spg_223_223_struct_000013_spg223_relaxed.cif,-0.0012884177,-1.3405085986693812e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr3TlH3_gen_output0_spg_223_223_struct_000013_spg223_relaxed.cif,-0.3666544,Zr3TlH3_gen_output0_spg_223_223_struct_000013_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_Y5TlNi2_gen_output0_spg_140_140_struct_000010_spg140_relaxed.cif,-0.00043600053,-4.3973072183154526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y5TlNi2_gen_output0_spg_140_140_struct_000010_spg140_relaxed.cif,-0.3638883,Y5TlNi2_gen_output0_spg_140_140_struct_000010_spg140,4.5,2.23606797749979
CrystalFormer-alex20,formula_Zn4FeRh_gen_output0_spg_97_97_struct_000023_spg97_relaxed.cif,-0.0017026886,4.5301186177702665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn4FeRh_gen_output0_spg_97_97_struct_000023_spg97_relaxed.cif,-0.19576085,Zn4FeRh_gen_output0_spg_97_97_struct_000023_spg97,7.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Zn3Fe_gen_output0_spg_200_200_struct_000034_spg200_relaxed.cif,-0.000797905,-0.2814518285464979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3Fe_gen_output0_spg_200_200_struct_000034_spg200_relaxed.cif,0.02848725,Zn3Fe_gen_output0_spg_200_200_struct_000034_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_VZnHO5_gen_output0_spg_7_7_struct_000030_spg7_relaxed.cif,0.99821556,-0.6996842472027109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_VZnHO5_gen_output0_spg_7_7_struct_000030_spg7_relaxed.cif,-0.95148313,VZnHO5_gen_output0_spg_7_7_struct_000030_spg7,1.625,0.9921567416492215
CrystalFormer-alex20,formula_YAlSi_gen_output15_spg_62_62_struct_000043_spg62_relaxed.cif,-3.0748546e-05,-1.5571171563345802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAlSi_gen_output15_spg_62_62_struct_000043_spg62_relaxed.cif,-0.6386696,YAlSi_gen_output15_spg_62_62_struct_000043_spg62,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Zn2RhS3_gen_output0_spg_36_36_struct_000073_spg36_relaxed.cif,1.0009264,-0.9894804479385508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2RhS3_gen_output0_spg_36_36_struct_000073_spg36_relaxed.cif,-0.9502256,Zn2RhS3_gen_output0_spg_36_36_struct_000073_spg36,4.0,0.0
CrystalFormer-alex20,formula_Y3CdIr8_gen_output3_spg_160_160_struct_000026_spg160_relaxed.cif,0.00011732057,-1.885005083710258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3CdIr8_gen_output3_spg_160_160_struct_000026_spg160_relaxed.cif,-0.6435113,Y3CdIr8_gen_output3_spg_160_160_struct_000026_spg160,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Y4Ge6Ir7_gen_output0_spg_229_229_struct_000001_spg229_relaxed.cif,0.00014643371,-1.710623689332969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4Ge6Ir7_gen_output0_spg_229_229_struct_000001_spg229_relaxed.cif,-0.8135731,Y4Ge6Ir7_gen_output0_spg_229_229_struct_000001_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_Zn3(GaSi)2_gen_output0_spg_24_24_struct_000011_spg24_relaxed.cif,0.00087142736,-1.3667780957408702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3(GaSi)2_gen_output0_spg_24_24_struct_000011_spg24_relaxed.cif,0.14768815,Zn3(GaSi)2_gen_output0_spg_24_24_struct_000011_spg24,5.714285714285714,0.45175395145262565
CrystalFormer-alex20,formula_Zn2InSi_gen_output0_spg_92_92_struct_000007_spg92_relaxed.cif,-0.0018747747,-2.2649117395262204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2InSi_gen_output0_spg_92_92_struct_000007_spg92_relaxed.cif,0.17474225,Zn2InSi_gen_output0_spg_92_92_struct_000007_spg92,5.0,1.4142135623730951
CrystalFormer-alex20,formula_ZnRhO3_gen_output0_spg_146_146_struct_000138_spg146_relaxed.cif,0.9991063,-3.747263203037679e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnRhO3_gen_output0_spg_146_146_struct_000138_spg146_relaxed.cif,-1.4489752,ZnRhO3_gen_output0_spg_146_146_struct_000138_spg146,3.6,1.2000000000000002
CrystalFormer-alex20,formula_Y6AgHg_gen_output5_spg_139_139_struct_000021_spg139_relaxed.cif,-0.0009959787,-6.207464227146165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6AgHg_gen_output5_spg_139_139_struct_000021_spg139_relaxed.cif,-0.2534666,Y6AgHg_gen_output5_spg_139_139_struct_000021_spg139,7.0,3.3166247903554
CrystalFormer-alex20,formula_Y3Al3Pb4_gen_output0_spg_220_220_struct_000023_spg220_relaxed.cif,1.44355e-05,-3.140069867873249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Al3Pb4_gen_output0_spg_220_220_struct_000023_spg220_relaxed.cif,-0.41022027,Y3Al3Pb4_gen_output0_spg_220_220_struct_000023_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_YTl(PbBr4)2_gen_output0_spg_10_10_struct_000240_spg10_relaxed.cif,0.9989619,-0.1607763383662061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YTl(PbBr4)2_gen_output0_spg_10_10_struct_000240_spg10_relaxed.cif,-1.5395384,YTl(PbBr4)2_gen_output0_spg_10_10_struct_000240_spg10,3.1666666666666665,2.034425935955617
CrystalFormer-alex20,formula_Zn2Ga4Hg_gen_output2_spg_227_227_struct_000070_spg227_relaxed.cif,-5.300343e-05,-1.5537463769705333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Ga4Hg_gen_output2_spg_227_227_struct_000070_spg227_relaxed.cif,-0.012650639,Zn2Ga4Hg_gen_output2_spg_227_227_struct_000070_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_YSiHIr_gen_output0_spg_129_129_struct_000129_spg129_relaxed.cif,-0.00016565621,-3.446941170791189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YSiHIr_gen_output0_spg_129_129_struct_000129_spg129_relaxed.cif,-0.9918475,YSiHIr_gen_output0_spg_129_129_struct_000129_spg129,4.0,0.0
CrystalFormer-alex20,formula_ZnCd4In_gen_output1_spg_7_7_struct_000020_spg7_relaxed.cif,-0.0023596324,-0.5738179183042094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCd4In_gen_output1_spg_7_7_struct_000020_spg7_relaxed.cif,-0.017702788,ZnCd4In_gen_output1_spg_7_7_struct_000020_spg7,8.0,1.632993161855452
CrystalFormer-alex20,formula_YSbRh_gen_output3_spg_62_62_struct_000029_spg62_relaxed.cif,-0.0009381324,-3.144433339686894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YSbRh_gen_output3_spg_62_62_struct_000029_spg62_relaxed.cif,-1.0438617,YSbRh_gen_output3_spg_62_62_struct_000029_spg62,6.666666666666667,3.7712361663282534
CrystalFormer-alex20,formula_Zn2InGaH_gen_output1_spg_11_11_struct_000099_spg11_relaxed.cif,-0.0010833666,-4.94084398450148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2InGaH_gen_output1_spg_11_11_struct_000099_spg11_relaxed.cif,-0.024814859,Zn2InGaH_gen_output1_spg_11_11_struct_000099_spg11,2.8,2.2271057451320084
CrystalFormer-alex20,formula_ZnBRh_gen_output0_spg_70_70_struct_000062_spg70_relaxed.cif,-0.0014828071,-6.277111860566552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnBRh_gen_output0_spg_70_70_struct_000062_spg70_relaxed.cif,-0.15235867,ZnBRh_gen_output0_spg_70_70_struct_000062_spg70,4.0,1.632993161855452
CrystalFormer-alex20,formula_Yb2ZnS4_gen_output0_spg_227_227_struct_000023_spg227_relaxed.cif,0.0051586702,-1.010464128721237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2ZnS4_gen_output0_spg_227_227_struct_000023_spg227_relaxed.cif,-1.7051963,Yb2ZnS4_gen_output0_spg_227_227_struct_000023_spg227,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_Zn3Cd5In_gen_output2_spg_193_193_struct_000068_spg193_relaxed.cif,-0.0020620786,-0.7801433113071002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3Cd5In_gen_output2_spg_193_193_struct_000068_spg193_relaxed.cif,-0.0072627664,Zn3Cd5In_gen_output2_spg_193_193_struct_000068_spg193,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_ZnHS2_gen_output0_spg_19_19_struct_000072_spg19_relaxed.cif,0.9994719,-6.203016966172787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnHS2_gen_output0_spg_19_19_struct_000072_spg19_relaxed.cif,-0.6714939,ZnHS2_gen_output0_spg_19_19_struct_000072_spg19,2.0,1.0
CrystalFormer-alex20,formula_YbZnCd4_gen_output1_spg_5_5_struct_000050_spg5_relaxed.cif,-0.002860941,-0.8863070033730563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnCd4_gen_output1_spg_5_5_struct_000050_spg5_relaxed.cif,-0.24278018,YbZnCd4_gen_output1_spg_5_5_struct_000050_spg5,4.666666666666667,0.7453559924999298
CrystalFormer-alex20,formula_Y2AgHg2_gen_output1_spg_127_127_struct_000061_spg127_relaxed.cif,-0.0009211898,-0.880338321577238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2AgHg2_gen_output1_spg_127_127_struct_000061_spg127_relaxed.cif,-0.40296507,Y2AgHg2_gen_output1_spg_127_127_struct_000061_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_YHo2TmTl2_gen_output0_spg_26_26_struct_000000_spg26_relaxed.cif,-7.003918e-05,-6.859884332943876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YHo2TmTl2_gen_output0_spg_26_26_struct_000000_spg26_relaxed.cif,-0.29803026,YHo2TmTl2_gen_output0_spg_26_26_struct_000000_spg26,6.666666666666667,2.1343747458109497
CrystalFormer-alex20,formula_Y4HoPt5_gen_output0_spg_87_87_struct_000035_spg87_relaxed.cif,-0.0008614138,-3.4088415025792945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4HoPt5_gen_output0_spg_87_87_struct_000035_spg87_relaxed.cif,-1.2247397,Y4HoPt5_gen_output0_spg_87_87_struct_000035_spg87,6.0,0.0
CrystalFormer-alex20,formula_Zn2Pt3Au_gen_output7_spg_15_15_struct_000043_spg15_relaxed.cif,-0.00034580752,-1.3004120617399355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Pt3Au_gen_output7_spg_15_15_struct_000043_spg15_relaxed.cif,-0.32703227,Zn2Pt3Au_gen_output7_spg_15_15_struct_000043_spg15,8.333333333333334,1.247219128924647
CrystalFormer-alex20,formula_Y6BCl2_gen_output0_spg_164_164_struct_000072_spg164_relaxed.cif,-0.0017334521,-8.372626586829494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6BCl2_gen_output0_spg_164_164_struct_000072_spg164_relaxed.cif,-0.9330065,Y6BCl2_gen_output0_spg_164_164_struct_000072_spg164,6.0,3.4641016151377544
CrystalFormer-alex20,formula_YFe2SnO6_gen_output0_spg_1_1_struct_000107_spg1_relaxed.cif,0.9996654,-0.327291333002626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YFe2SnO6_gen_output0_spg_1_1_struct_000107_spg1_relaxed.cif,-1.8379723,YFe2SnO6_gen_output0_spg_1_1_struct_000107_spg1,2.4,1.2
CrystalFormer-alex20,formula_Y4Tm_gen_output0_spg_166_166_struct_000168_spg166_relaxed.cif,-0.0008263737,-0.0114171159822021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4Tm_gen_output0_spg_166_166_struct_000168_spg166_relaxed.cif,0.017044395,Y4Tm_gen_output0_spg_166_166_struct_000168_spg166,12.0,0.0
CrystalFormer-alex20,formula_ZnPt2Au_gen_output0_spg_69_69_struct_000065_spg69_relaxed.cif,0.00038917735,-2.7059771603209096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnPt2Au_gen_output0_spg_69_69_struct_000065_spg69_relaxed.cif,-0.29864573,ZnPt2Au_gen_output0_spg_69_69_struct_000065_spg69,12.0,0.0
CrystalFormer-alex20,formula_Y2Pd5Rh_gen_output0_spg_55_55_struct_000019_spg55_relaxed.cif,8.236617e-06,-9.83800127243151e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Pd5Rh_gen_output0_spg_55_55_struct_000019_spg55_relaxed.cif,-0.8295224,Y2Pd5Rh_gen_output0_spg_55_55_struct_000019_spg55,12.0,0.0
CrystalFormer-alex20,formula_YHo2Ir_gen_output6_spg_63_63_struct_000022_spg63_relaxed.cif,-0.00087974593,-0.535081323191004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YHo2Ir_gen_output6_spg_63_63_struct_000022_spg63_relaxed.cif,-0.5869398,YHo2Ir_gen_output6_spg_63_63_struct_000022_spg63,3.0,1.7320508075688772
CrystalFormer-alex20,formula_Y2AgHg5_gen_output1_spg_107_107_struct_000063_spg107_relaxed.cif,0.00012412667,-1.2150862319574605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2AgHg5_gen_output1_spg_107_107_struct_000063_spg107_relaxed.cif,-0.35199636,Y2AgHg5_gen_output1_spg_107_107_struct_000063_spg107,12.0,0.0
CrystalFormer-alex20,formula_ZnFe3B_gen_output2_spg_4_4_struct_000009_spg4_relaxed.cif,-0.00070277974,-0.6089234430116816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe3B_gen_output2_spg_4_4_struct_000009_spg4_relaxed.cif,-0.10546836,ZnFe3B_gen_output2_spg_4_4_struct_000009_spg4,3.8,2.4
CrystalFormer-alex20,formula_Zr4PIr_gen_output0_spg_124_124_struct_000010_spg124_relaxed.cif,0.00042291358,-1.9317689126410927e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr4PIr_gen_output0_spg_124_124_struct_000010_spg124_relaxed.cif,-0.8795198,Zr4PIr_gen_output0_spg_124_124_struct_000010_spg124,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Yb3MnO6_gen_output0_spg_167_167_struct_000027_spg167_relaxed.cif,-0.0007404499,-3.796618442734673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb3MnO6_gen_output0_spg_167_167_struct_000027_spg167_relaxed.cif,-2.7388697,Yb3MnO6_gen_output0_spg_167_167_struct_000027_spg167,3.6,3.2310988842807027
CrystalFormer-alex20,formula_YbZnCd2O4_gen_output0_spg_121_121_struct_000058_spg121_relaxed.cif,0.0027403906,-1.227909949310761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnCd2O4_gen_output0_spg_121_121_struct_000058_spg121_relaxed.cif,-2.0484445,YbZnCd2O4_gen_output0_spg_121_121_struct_000058_spg121,2.5,1.5
CrystalFormer-alex20,formula_Y6Er2Ir_gen_output0_spg_58_58_struct_000024_spg58_relaxed.cif,-0.00035849214,-1.2398279634057443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6Er2Ir_gen_output0_spg_58_58_struct_000024_spg58_relaxed.cif,-0.2329249,Y6Er2Ir_gen_output0_spg_58_58_struct_000024_spg58,3.5555555555555554,3.7745083892140068
CrystalFormer-alex20,formula_Y3Mg2Pd3_gen_output3_spg_193_193_struct_000014_spg193_relaxed.cif,-0.0008392967,-1.665079091955517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Mg2Pd3_gen_output3_spg_193_193_struct_000014_spg193_relaxed.cif,-0.7285117,Y3Mg2Pd3_gen_output3_spg_193_193_struct_000014_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Y12Ni6Pt_gen_output0_spg_204_204_struct_000012_spg204_relaxed.cif,-0.0008471161,-1.0174006149755952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y12Ni6Pt_gen_output0_spg_204_204_struct_000012_spg204_relaxed.cif,-0.4223466,Y12Ni6Pt_gen_output0_spg_204_204_struct_000012_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_ZnFe(AgS2)2_gen_output1_spg_31_31_struct_000035_spg31_relaxed.cif,0.0032775104,-0.0171914229609399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe(AgS2)2_gen_output1_spg_31_31_struct_000035_spg31_relaxed.cif,-0.5892989,ZnFe(AgS2)2_gen_output1_spg_31_31_struct_000035_spg31,3.0,1.0
CrystalFormer-alex20,formula_YB2IO6_gen_output2_spg_15_15_struct_000027_spg15_relaxed.cif,1.0009815,-6.545858118496069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YB2IO6_gen_output2_spg_15_15_struct_000027_spg15_relaxed.cif,-2.6027122,YB2IO6_gen_output2_spg_15_15_struct_000027_spg15,2.2,2.0880613017821097
CrystalFormer-alex20,formula_Y3AlO_gen_output2_spg_44_44_struct_000070_spg44_relaxed.cif,-0.0018440709,-2.667016953259524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3AlO_gen_output2_spg_44_44_struct_000070_spg44_relaxed.cif,-1.4066625,Y3AlO_gen_output2_spg_44_44_struct_000070_spg44,5.6,2.939387691339814
CrystalFormer-alex20,formula_Y5SbOs2_gen_output1_spg_140_140_struct_000037_spg140_relaxed.cif,-0.0002637729,-1.1314492519320837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y5SbOs2_gen_output1_spg_140_140_struct_000037_spg140_relaxed.cif,-0.52544326,Y5SbOs2_gen_output1_spg_140_140_struct_000037_spg140,5.5,3.0
CrystalFormer-alex20,formula_Zn3Ga3H4_gen_output1_spg_186_186_struct_000061_spg186_relaxed.cif,-0.0002380535,-6.824347217245168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3Ga3H4_gen_output1_spg_186_186_struct_000061_spg186_relaxed.cif,-0.028062016,Zn3Ga3H4_gen_output1_spg_186_186_struct_000061_spg186,1.8,0.9797958971132713
CrystalFormer-alex20,formula_Y2(AlIr)5_gen_output1_spg_47_47_struct_000004_spg47_relaxed.cif,0.0003354326,-1.1508313828982025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2(AlIr)5_gen_output1_spg_47_47_struct_000004_spg47_relaxed.cif,-0.940591,Y2(AlIr)5_gen_output1_spg_47_47_struct_000004_spg47,7.333333333333333,2.1343747458109497
CrystalFormer-alex20,formula_YbZn2Cd_gen_output3_spg_156_156_struct_000084_spg156_relaxed.cif,-0.0017647892,-0.271194558590931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZn2Cd_gen_output3_spg_156_156_struct_000084_spg156_relaxed.cif,-0.29506987,YbZn2Cd_gen_output3_spg_156_156_struct_000084_spg156,5.0,2.1213203435596424
CrystalFormer-alex20,formula_Y3Fe3I_gen_output0_spg_176_176_struct_000081_spg176_relaxed.cif,0.00025351346,1.9097671195531737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Fe3I_gen_output0_spg_176_176_struct_000081_spg176_relaxed.cif,-0.45151868,Y3Fe3I_gen_output0_spg_176_176_struct_000081_spg176,4.714285714285714,1.1605769149479943
CrystalFormer-alex20,formula_Zn6Fe5Rh_gen_output4_spg_71_71_struct_000056_spg71_relaxed.cif,-0.00077093765,-5.917542765922494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn6Fe5Rh_gen_output4_spg_71_71_struct_000056_spg71_relaxed.cif,-0.0010647923,Zn6Fe5Rh_gen_output4_spg_71_71_struct_000056_spg71,12.0,0.0
CrystalFormer-alex20,formula_Zn3AgCl4_gen_output0_spg_31_31_struct_000074_spg31_relaxed.cif,1.0010648,-0.0423684342655706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3AgCl4_gen_output0_spg_31_31_struct_000074_spg31_relaxed.cif,-1.1806724,Zn3AgCl4_gen_output0_spg_31_31_struct_000074_spg31,2.875,1.0532687216470449
CrystalFormer-alex20,formula_Zn2RhF4_gen_output0_spg_141_141_struct_000181_spg141_relaxed.cif,0.0007661693,-1.6964384049574666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2RhF4_gen_output0_spg_141_141_struct_000181_spg141_relaxed.cif,-1.8885899,Zn2RhF4_gen_output0_spg_141_141_struct_000181_spg141,4.0,1.3093073414159542
CrystalFormer-alex20,formula_Zn3CdSe3_gen_output0_spg_7_7_struct_000091_spg7_relaxed.cif,1.0007905,-0.5893880973333026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3CdSe3_gen_output0_spg_7_7_struct_000091_spg7_relaxed.cif,-0.57172865,Zn3CdSe3_gen_output0_spg_7_7_struct_000091_spg7,2.857142857142857,0.3499271061118826
CrystalFormer-alex20,formula_ZnI2_gen_output0_spg_113_113_struct_000020_spg113_relaxed.cif,0.9994314,-2.0101552515425807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnI2_gen_output0_spg_113_113_struct_000020_spg113_relaxed.cif,-0.4444416,ZnI2_gen_output0_spg_113_113_struct_000020_spg113,2.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_Yb2ZnCu2_gen_output2_spg_15_15_struct_000008_spg15_relaxed.cif,6.0595572e-05,-7.240101770096015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2ZnCu2_gen_output2_spg_15_15_struct_000008_spg15_relaxed.cif,-0.29920936,Yb2ZnCu2_gen_output2_spg_15_15_struct_000008_spg15,4.4,1.3564659966250536
CrystalFormer-alex20,formula_Yb3(CoSi)4_gen_output0_spg_217_217_struct_000018_spg217_relaxed.cif,0.0007049665,-1.764057941846625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb3(CoSi)4_gen_output0_spg_217_217_struct_000018_spg217_relaxed.cif,-0.5804521,Yb3(CoSi)4_gen_output0_spg_217_217_struct_000018_spg217,5.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_Y6TmTl5_gen_output0_spg_10_10_struct_000209_spg10_relaxed.cif,-0.0008477643,-0.4991553991994871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6TmTl5_gen_output0_spg_10_10_struct_000209_spg10_relaxed.cif,-0.35652024,Y6TmTl5_gen_output0_spg_10_10_struct_000209_spg10,8.333333333333334,1.699673171197595
CrystalFormer-alex20,formula_Y5Ni2Ir_gen_output0_spg_140_140_struct_000108_spg140_relaxed.cif,-0.0008018762,-1.1558414161982889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y5Ni2Ir_gen_output0_spg_140_140_struct_000108_spg140_relaxed.cif,-0.47455826,Y5Ni2Ir_gen_output0_spg_140_140_struct_000108_spg140,4.25,2.165063509461097
CrystalFormer-alex20,formula_Y2CuSi4Ir3_gen_output1_spg_115_115_struct_000007_spg115_relaxed.cif,0.00037408248,-0.0210622720457443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2CuSi4Ir3_gen_output1_spg_115_115_struct_000007_spg115_relaxed.cif,-0.94414616,Y2CuSi4Ir3_gen_output1_spg_115_115_struct_000007_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_ZnFeOF4_gen_output0_spg_4_4_struct_000082_spg4_relaxed.cif,1.0012896,-0.2173805894725404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFeOF4_gen_output0_spg_4_4_struct_000082_spg4_relaxed.cif,-2.3337176,ZnFeOF4_gen_output0_spg_4_4_struct_000082_spg4,2.5714285714285716,1.3997084244475304
CrystalFormer-alex20,formula_Y2AlSi3Rh4_gen_output0_spg_115_115_struct_000210_spg115_relaxed.cif,-0.00012741983,-1.5953875037227149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2AlSi3Rh4_gen_output0_spg_115_115_struct_000210_spg115_relaxed.cif,-1.0794438,Y2AlSi3Rh4_gen_output0_spg_115_115_struct_000210_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Y2NpGa2Rh5_gen_output2_spg_127_127_struct_000014_spg127_relaxed.cif,-0.0005204156,-1.3821265229688068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2NpGa2Rh5_gen_output2_spg_127_127_struct_000014_spg127_relaxed.cif,-0.7546394,Y2NpGa2Rh5_gen_output2_spg_127_127_struct_000014_spg127,5.0,1.2649110640673518
CrystalFormer-alex20,formula_Zn3I4_gen_output0_spg_215_215_struct_000037_spg215_relaxed.cif,1.0003697,-1.6545478141494936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3I4_gen_output0_spg_215_215_struct_000037_spg215_relaxed.cif,-0.46843502,Zn3I4_gen_output0_spg_215_215_struct_000037_spg215,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_YFeGe3_gen_output0_spg_57_57_struct_000031_spg57_relaxed.cif,-0.00256446,-3.1664564317082142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YFeGe3_gen_output0_spg_57_57_struct_000031_spg57_relaxed.cif,-0.4823305,YFeGe3_gen_output0_spg_57_57_struct_000031_spg57,4.0,2.3664319132398464
CrystalFormer-alex20,formula_Zn3Rh_gen_output2_spg_194_194_struct_000011_spg194_relaxed.cif,-0.0008833036,-6.384932401912827e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3Rh_gen_output2_spg_194_194_struct_000011_spg194_relaxed.cif,-0.31616476,Zn3Rh_gen_output2_spg_194_194_struct_000011_spg194,12.0,0.0
CrystalFormer-alex20,formula_WN2_gen_output0_spg_60_60_struct_000010_spg60_relaxed.cif,0.99975085,-4.330345067433202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_WN2_gen_output0_spg_60_60_struct_000010_spg60_relaxed.cif,-0.4861984,WN2_gen_output0_spg_60_60_struct_000010_spg60,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_YbZnBr6_gen_output3_spg_148_148_struct_000062_spg148_relaxed.cif,1.0006973,-1.4991395523845263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnBr6_gen_output3_spg_148_148_struct_000062_spg148_relaxed.cif,-1.0570807,YbZnBr6_gen_output3_spg_148_148_struct_000062_spg148,2.25,2.165063509461097
CrystalFormer-alex20,formula_Zn2CdInS4_gen_output0_spg_42_42_struct_000023_spg42_relaxed.cif,0.9996972,-3.7391491706967774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2CdInS4_gen_output0_spg_42_42_struct_000023_spg42_relaxed.cif,-1.0215477,Zn2CdInS4_gen_output0_spg_42_42_struct_000023_spg42,3.5,0.5
CrystalFormer-alex20,formula_ZnCdGaSn2Pt_gen_output0_spg_26_26_struct_000090_spg26_relaxed.cif,0.00073567405,-0.5249170219719311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCdGaSn2Pt_gen_output0_spg_26_26_struct_000090_spg26_relaxed.cif,-0.26176572,ZnCdGaSn2Pt_gen_output0_spg_26_26_struct_000090_spg26,5.5,1.8929694486000912
CrystalFormer-alex20,formula_Y3In3FeGe2_gen_output6_spg_189_189_struct_000002_spg189_relaxed.cif,-0.000590045,-3.9953113503829855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3In3FeGe2_gen_output6_spg_189_189_struct_000002_spg189_relaxed.cif,-0.5351808,Y3In3FeGe2_gen_output6_spg_189_189_struct_000002_spg189,6.0,2.160246899469287
CrystalFormer-alex20,formula_ZnInI2Cl_gen_output0_spg_6_6_struct_000053_spg6_relaxed.cif,0.9994247,-1.6884999925916802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnInI2Cl_gen_output0_spg_6_6_struct_000053_spg6_relaxed.cif,-0.85800767,ZnInI2Cl_gen_output0_spg_6_6_struct_000053_spg6,2.4,1.4966629547095764
CrystalFormer-alex20,formula_YAlSe3_gen_output17_spg_62_62_struct_000036_spg62_relaxed.cif,1.0005819,-1.0938339296260182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAlSe3_gen_output17_spg_62_62_struct_000036_spg62_relaxed.cif,-1.2559074,YAlSe3_gen_output17_spg_62_62_struct_000036_spg62,3.4,2.244994432064365
CrystalFormer-alex20,formula_ZnFeRhS4_gen_output1_spg_74_74_struct_000014_spg74_relaxed.cif,-0.000503391,-3.2935605755652e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFeRhS4_gen_output1_spg_74_74_struct_000014_spg74_relaxed.cif,-0.85410774,ZnFeRhS4_gen_output1_spg_74_74_struct_000014_spg74,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_ZnCo2Os_gen_output0_spg_152_152_struct_000019_spg152_relaxed.cif,-0.0017470904,-4.522846040550689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCo2Os_gen_output0_spg_152_152_struct_000019_spg152_relaxed.cif,0.9535725,ZnCo2Os_gen_output0_spg_152_152_struct_000019_spg152,4.5,2.958039891549808
CrystalFormer-alex20,formula_ZrHg2_gen_output0_spg_189_189_struct_000082_spg189_relaxed.cif,-0.0015255362,-0.4841871035727977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZrHg2_gen_output0_spg_189_189_struct_000082_spg189_relaxed.cif,-0.06565946,ZrHg2_gen_output0_spg_189_189_struct_000082_spg189,9.555555555555555,2.9101779674908435
CrystalFormer-alex20,formula_ZnFe4Co2B_gen_output2_spg_36_36_struct_000047_spg36_relaxed.cif,-0.00021741539,-1.805262252314265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe4Co2B_gen_output2_spg_36_36_struct_000047_spg36_relaxed.cif,-0.019257665,ZnFe4Co2B_gen_output2_spg_36_36_struct_000047_spg36,2.0,1.8027756377319946
CrystalFormer-alex20,formula_Y5Si2Sb_gen_output1_spg_140_140_struct_000015_spg140_relaxed.cif,-0.0007007271,1.087083939990146e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y5Si2Sb_gen_output1_spg_140_140_struct_000015_spg140_relaxed.cif,-0.8403832,Y5Si2Sb_gen_output1_spg_140_140_struct_000015_spg140,6.0,1.8027756377319946
CrystalFormer-alex20,formula_Y12AgRu6_gen_output0_spg_204_204_struct_000041_spg204_relaxed.cif,-0.0011664443,-1.1002590190849022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y12AgRu6_gen_output0_spg_204_204_struct_000041_spg204_relaxed.cif,-0.32228535,Y12AgRu6_gen_output0_spg_204_204_struct_000041_spg204,2.210526315789474,2.483184444649568
CrystalFormer-alex20,formula_ZnGa5Ir6_gen_output2_spg_71_71_struct_000006_spg71_relaxed.cif,0.00026388466,1.0733476138291437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnGa5Ir6_gen_output2_spg_71_71_struct_000006_spg71_relaxed.cif,-0.40085596,ZnGa5Ir6_gen_output2_spg_71_71_struct_000006_spg71,8.0,0.0
CrystalFormer-alex20,formula_Y3Tm_gen_output0_spg_123_123_struct_000101_spg123_relaxed.cif,-0.0011023544,-0.5128566256605283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Tm_gen_output0_spg_123_123_struct_000101_spg123_relaxed.cif,0.014462277,Y3Tm_gen_output0_spg_123_123_struct_000101_spg123,12.0,0.0
CrystalFormer-alex20,formula_YMnMoO6_gen_output0_spg_149_149_struct_000007_spg149_relaxed.cif,0.0028694384,-14.203274424382151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YMnMoO6_gen_output0_spg_149_149_struct_000007_spg149_relaxed.cif,-2.5745802,YMnMoO6_gen_output0_spg_149_149_struct_000007_spg149,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_VZnFe2_gen_output1_spg_216_216_struct_000068_spg216_relaxed.cif,-0.0017813407,-2.126088583448821e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_VZnFe2_gen_output1_spg_216_216_struct_000068_spg216_relaxed.cif,-0.06371928,VZnFe2_gen_output1_spg_216_216_struct_000068_spg216,8.0,0.0
CrystalFormer-alex20,formula_Y3Zn2Co_gen_output2_spg_65_65_struct_000007_spg65_relaxed.cif,-0.0016954765,-3.1423032869818094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Zn2Co_gen_output2_spg_65_65_struct_000007_spg65_relaxed.cif,-0.2875936,Y3Zn2Co_gen_output2_spg_65_65_struct_000007_spg65,8.0,0.0
CrystalFormer-alex20,formula_ZnCd2Hg_gen_output0_spg_99_99_struct_000081_spg99_relaxed.cif,-0.0014418885,-0.72961754361428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCd2Hg_gen_output0_spg_99_99_struct_000081_spg99_relaxed.cif,0.010523692,ZnCd2Hg_gen_output0_spg_99_99_struct_000081_spg99,11.0,1.7320508075688772
CrystalFormer-alex20,formula_Yb(Sb3Os)2_gen_output0_spg_150_150_struct_000049_spg150_relaxed.cif,-0.0005718395,-9.233550508217517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb(Sb3Os)2_gen_output0_spg_150_150_struct_000049_spg150_relaxed.cif,-0.3461975,Yb(Sb3Os)2_gen_output0_spg_150_150_struct_000049_spg150,3.7777777777777777,2.199887763691481
CrystalFormer-alex20,formula_ZnIn2Sn5_gen_output0_spg_3_3_struct_000031_spg3_relaxed.cif,0.00025399774,-1.1371515909063137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnIn2Sn5_gen_output0_spg_3_3_struct_000031_spg3_relaxed.cif,0.0001424551,ZnIn2Sn5_gen_output0_spg_3_3_struct_000031_spg3,4.75,1.984313483298443
CrystalFormer-alex20,formula_YAgHg2_gen_output0_spg_119_119_struct_000088_spg119_relaxed.cif,-7.534027e-05,-0.3029701921493714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YAgHg2_gen_output0_spg_119_119_struct_000088_spg119_relaxed.cif,-0.3077246,YAgHg2_gen_output0_spg_119_119_struct_000088_spg119,8.0,0.0
CrystalFormer-alex20,formula_Zr6CdIn_gen_output0_spg_200_200_struct_000089_spg200_relaxed.cif,-0.001662463,-4.472040839519622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr6CdIn_gen_output0_spg_200_200_struct_000089_spg200_relaxed.cif,-0.13709801,Zr6CdIn_gen_output0_spg_200_200_struct_000089_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Y2Ni4Ge3Rh_gen_output0_spg_115_115_struct_000021_spg115_relaxed.cif,-0.00014655292,-0.0384730193787422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Ni4Ge3Rh_gen_output0_spg_115_115_struct_000021_spg115_relaxed.cif,-0.6855092,Y2Ni4Ge3Rh_gen_output0_spg_115_115_struct_000021_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_ZnICl2_gen_output0_spg_141_141_struct_000099_spg141_relaxed.cif,0.9953829,-1.390686777975829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnICl2_gen_output0_spg_141_141_struct_000099_spg141_relaxed.cif,-1.1357567,ZnICl2_gen_output0_spg_141_141_struct_000099_spg141,1.25,0.4330127018922193
CrystalFormer-alex20,formula_VZn2Ga3_gen_output3_spg_8_8_struct_000019_spg8_relaxed.cif,0.000118240714,-0.519002130153348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_VZn2Ga3_gen_output3_spg_8_8_struct_000019_spg8_relaxed.cif,-0.12806898,VZn2Ga3_gen_output3_spg_8_8_struct_000019_spg8,9.666666666666666,1.247219128924647
CrystalFormer-alex20,formula_ZnCu2Rh_gen_output0_spg_47_47_struct_000054_spg47_relaxed.cif,-0.0004981831,-1.104242662526792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCu2Rh_gen_output0_spg_47_47_struct_000054_spg47_relaxed.cif,-0.13801274,ZnCu2Rh_gen_output0_spg_47_47_struct_000054_spg47,12.0,0.0
CrystalFormer-alex20,formula_Y3ErFe_gen_output6_spg_221_221_struct_000087_spg221_relaxed.cif,-0.0010148771,-1.0342069616177447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3ErFe_gen_output6_spg_221_221_struct_000087_spg221_relaxed.cif,-0.06297196,Y3ErFe_gen_output6_spg_221_221_struct_000087_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_YMnO3_gen_output0_spg_40_40_struct_000006_spg40_relaxed.cif,0.99965703,-0.4617818829980568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YMnO3_gen_output0_spg_40_40_struct_000006_spg40_relaxed.cif,-2.9135728,YMnO3_gen_output0_spg_40_40_struct_000006_spg40,2.6,1.6248076809271923
CrystalFormer-alex20,formula_Y6Pd2N_gen_output3_spg_14_14_struct_000044_spg14_relaxed.cif,-0.00015386939,-1.7786773877212338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6Pd2N_gen_output3_spg_14_14_struct_000044_spg14_relaxed.cif,-0.8295218,Y6Pd2N_gen_output3_spg_14_14_struct_000044_spg14,2.6666666666666665,1.9436506316151
CrystalFormer-alex20,formula_Y7Pt3_gen_output1_spg_186_186_struct_000014_spg186_relaxed.cif,0.00014060736,-1.144479555285395e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y7Pt3_gen_output1_spg_186_186_struct_000014_spg186_relaxed.cif,-0.8445252,Y7Pt3_gen_output1_spg_186_186_struct_000014_spg186,3.6,1.624807680927192
CrystalFormer-alex20,formula_YZrIrPd_gen_output4_spg_38_38_struct_000063_spg38_relaxed.cif,2.4072826e-05,-0.8910408722417918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YZrIrPd_gen_output4_spg_38_38_struct_000063_spg38_relaxed.cif,-0.8609438,YZrIrPd_gen_output4_spg_38_38_struct_000063_spg38,8.0,1.0
CrystalFormer-alex20,formula_YbEu4(HgO)2_gen_output0_spg_46_46_struct_000023_spg46_relaxed.cif,-0.0020297617,-0.5777903154837087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbEu4(HgO)2_gen_output0_spg_46_46_struct_000023_spg46_relaxed.cif,-1.6040596,YbEu4(HgO)2_gen_output0_spg_46_46_struct_000023_spg46,3.3333333333333335,2.211083193570267
CrystalFormer-alex20,formula_Y3Ga3ReGe2_gen_output6_spg_189_189_struct_000014_spg189_relaxed.cif,-0.00028845668,-8.227635358003017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Ga3ReGe2_gen_output6_spg_189_189_struct_000014_spg189_relaxed.cif,-0.63835716,Y3Ga3ReGe2_gen_output6_spg_189_189_struct_000014_spg189,6.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_ZnCdSe2_gen_output5_spg_14_14_struct_000092_spg14_relaxed.cif,0.99956095,-0.0573963052792198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCdSe2_gen_output5_spg_14_14_struct_000092_spg14_relaxed.cif,-0.6845212,ZnCdSe2_gen_output5_spg_14_14_struct_000092_spg14,3.75,0.4330127018922193
CrystalFormer-alex20,formula_Y2Ir_gen_output0_spg_140_140_struct_000074_spg140_relaxed.cif,-2.111867e-05,-2.0228176508413386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2Ir_gen_output0_spg_140_140_struct_000074_spg140_relaxed.cif,-0.65904486,Y2Ir_gen_output0_spg_140_140_struct_000074_spg140,6.0,2.8284271247461903
CrystalFormer-alex20,formula_Y2AlCo2_gen_output0_spg_71_71_struct_000050_spg71_relaxed.cif,-0.00073445216,-1.8189711434773817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2AlCo2_gen_output0_spg_71_71_struct_000050_spg71_relaxed.cif,-0.36956388,Y2AlCo2_gen_output0_spg_71_71_struct_000050_spg71,4.4,1.3564659966250536
CrystalFormer-alex20,formula_ZnHS3_gen_output0_spg_3_3_struct_000042_spg3_relaxed.cif,0.00023895502,-11.215593445458335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnHS3_gen_output0_spg_3_3_struct_000042_spg3_relaxed.cif,-0.53983986,ZnHS3_gen_output0_spg_3_3_struct_000042_spg3,2.0,1.2649110640673518
CrystalFormer-alex20,formula_YbInHg_gen_output2_spg_186_186_struct_000033_spg186_relaxed.cif,-0.0005775802,-2.90015548774612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbInHg_gen_output2_spg_186_186_struct_000033_spg186_relaxed.cif,-0.49298576,YbInHg_gen_output2_spg_186_186_struct_000033_spg186,8.0,4.242640687119285
CrystalFormer-alex20,formula_Y3CuIr8_gen_output4_spg_160_160_struct_000004_spg160_relaxed.cif,0.00081565604,-0.6359461503437839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3CuIr8_gen_output4_spg_160_160_struct_000004_spg160_relaxed.cif,-0.62769866,Y3CuIr8_gen_output4_spg_160_160_struct_000004_spg160,8.416666666666666,3.4024092770989336
CrystalFormer-alex20,formula_ZnCd(PtAu)2_gen_output1_spg_6_6_struct_000045_spg6_relaxed.cif,0.0004812479,-0.3544940142975963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCd(PtAu)2_gen_output1_spg_6_6_struct_000045_spg6_relaxed.cif,-0.24265605,ZnCd(PtAu)2_gen_output1_spg_6_6_struct_000045_spg6,11.666666666666666,0.74535599249993
CrystalFormer-alex20,formula_Y4Sb3_gen_output1_spg_220_220_struct_000024_spg220_relaxed.cif,-0.002005022,-1.1278939813137644e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4Sb3_gen_output1_spg_220_220_struct_000024_spg220_relaxed.cif,-1.142257,Y4Sb3_gen_output1_spg_220_220_struct_000024_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_YbZnH3_gen_output7_spg_221_221_struct_000075_spg221_relaxed.cif,-0.0018496998,-12.331441779546171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbZnH3_gen_output7_spg_221_221_struct_000075_spg221_relaxed.cif,-0.504037,YbZnH3_gen_output7_spg_221_221_struct_000075_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_YTmAlHg_gen_output1_spg_99_99_struct_000013_spg99_relaxed.cif,-0.0015019625,-7.243754996988877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YTmAlHg_gen_output1_spg_99_99_struct_000013_spg99_relaxed.cif,-0.46936247,YTmAlHg_gen_output1_spg_99_99_struct_000013_spg99,8.0,0.0
CrystalFormer-alex20,formula_ZnHN_gen_output0_spg_29_29_struct_000001_spg29_relaxed.cif,0.9983225,-0.1536593323738753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnHN_gen_output0_spg_29_29_struct_000001_spg29_relaxed.cif,-0.32388526,ZnHN_gen_output0_spg_29_29_struct_000001_spg29,1.6666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_ZnCdIn_gen_output2_spg_186_186_struct_000044_spg186_relaxed.cif,-0.001719188,-0.7052695157255789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCdIn_gen_output2_spg_186_186_struct_000044_spg186_relaxed.cif,-0.0037439615,ZnCdIn_gen_output2_spg_186_186_struct_000044_spg186,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Zn(InI2)2_gen_output0_spg_55_55_struct_000044_spg55_relaxed.cif,0.99754465,-1.6755626642384915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn(InI2)2_gen_output0_spg_55_55_struct_000044_spg55_relaxed.cif,-0.55741274,Zn(InI2)2_gen_output0_spg_55_55_struct_000044_spg55,2.2857142857142856,1.1605769149479943
CrystalFormer-alex20,formula_YCo2H2O_gen_output0_spg_180_180_struct_000059_spg180_relaxed.cif,-0.0011624172,-20.355431969551606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YCo2H2O_gen_output0_spg_180_180_struct_000059_spg180_relaxed.cif,-0.687796,YCo2H2O_gen_output0_spg_180_180_struct_000059_spg180,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_Yb2Ir_gen_output0_spg_205_205_struct_000030_spg205_relaxed.cif,-0.0008194223,5.8238589391969864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2Ir_gen_output0_spg_205_205_struct_000030_spg205_relaxed.cif,-0.62044394,Yb2Ir_gen_output0_spg_205_205_struct_000030_spg205,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_ZnIn2SnN4_gen_output1_spg_121_121_struct_000039_spg121_relaxed.cif,1.003881,-0.0109951873004434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnIn2SnN4_gen_output1_spg_121_121_struct_000039_spg121_relaxed.cif,-0.010577649,ZnIn2SnN4_gen_output1_spg_121_121_struct_000039_spg121,4.0,0.0
CrystalFormer-alex20,formula_Y3TmGe2_gen_output0_spg_71_71_struct_000051_spg71_relaxed.cif,-0.0010553859,-1.511635379009341e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3TmGe2_gen_output0_spg_71_71_struct_000051_spg71_relaxed.cif,-0.7160406,Y3TmGe2_gen_output0_spg_71_71_struct_000051_spg71,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_ZnCd2AsSe_gen_output0_spg_9_9_struct_000022_spg9_relaxed.cif,0.9999424,-1.0019387229875316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCd2AsSe_gen_output0_spg_9_9_struct_000022_spg9_relaxed.cif,-0.40385062,ZnCd2AsSe_gen_output0_spg_9_9_struct_000022_spg9,3.4,0.48989794855663565
CrystalFormer-alex20,formula_ZnCdGa3Cu_gen_output2_spg_38_38_struct_000084_spg38_relaxed.cif,-0.0015085563,-1.5188898660659371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCdGa3Cu_gen_output2_spg_38_38_struct_000084_spg38_relaxed.cif,0.038344383,ZnCdGa3Cu_gen_output2_spg_38_38_struct_000084_spg38,8.666666666666666,0.9428090415820632
CrystalFormer-alex20,formula_Zn2FeH5_gen_output2_spg_107_107_struct_000028_spg107_relaxed.cif,-0.0029038452,-11.27121953706249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2FeH5_gen_output2_spg_107_107_struct_000028_spg107_relaxed.cif,-0.094113894,Zn2FeH5_gen_output2_spg_107_107_struct_000028_spg107,3.75,3.832427429188973
CrystalFormer-alex20,formula_Zn(PtAu2)2_gen_output0_spg_9_9_struct_000015_spg9_relaxed.cif,0.0014150627,-0.5350714147855465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn(PtAu2)2_gen_output0_spg_9_9_struct_000015_spg9_relaxed.cif,-0.14344291,Zn(PtAu2)2_gen_output0_spg_9_9_struct_000015_spg9,7.0,0.7559289460184544
CrystalFormer-alex20,formula_Zn3Cd_gen_output0_spg_71_71_struct_000097_spg71_relaxed.cif,-0.0011034235,-1.0766135247214297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3Cd_gen_output0_spg_71_71_struct_000097_spg71_relaxed.cif,-0.015051484,Zn3Cd_gen_output0_spg_71_71_struct_000097_spg71,8.5,0.8660254037844386
CrystalFormer-alex20,formula_Y6TeRh2_gen_output7_spg_14_14_struct_000055_spg14_relaxed.cif,-0.0009425618,-0.6559827423570936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6TeRh2_gen_output7_spg_14_14_struct_000055_spg14_relaxed.cif,-0.7672591,Y6TeRh2_gen_output7_spg_14_14_struct_000055_spg14,3.5555555555555554,1.3425606637327303
CrystalFormer-alex20,formula_Y8Th_gen_output0_spg_136_136_struct_000106_spg136_relaxed.cif,-0.0010072254,-0.6189625922574234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y8Th_gen_output0_spg_136_136_struct_000106_spg136_relaxed.cif,0.011162311,Y8Th_gen_output0_spg_136_136_struct_000106_spg136,12.0,0.0
CrystalFormer-alex20,formula_Zr4CrPd_gen_output0_spg_97_97_struct_000018_spg97_relaxed.cif,0.001415018,-0.0092540785820728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr4CrPd_gen_output0_spg_97_97_struct_000018_spg97_relaxed.cif,-0.20976956,Zr4CrPd_gen_output0_spg_97_97_struct_000018_spg97,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Zn(CdSe)2_gen_output0_spg_4_4_struct_000036_spg4_relaxed.cif,0.9984375,-0.954740848947705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn(CdSe)2_gen_output0_spg_4_4_struct_000036_spg4_relaxed.cif,-0.6176647,Zn(CdSe)2_gen_output0_spg_4_4_struct_000036_spg4,2.6,0.8
CrystalFormer-alex20,formula_YGa3Ir_gen_output9_spg_221_221_struct_000003_spg221_relaxed.cif,-0.0003851317,-1.7104403992196176e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YGa3Ir_gen_output9_spg_221_221_struct_000003_spg221_relaxed.cif,-0.70650125,YGa3Ir_gen_output9_spg_221_221_struct_000003_spg221,10.133333333333333,2.3626726862225804
CrystalFormer-alex20,formula_Y4ZnSe2_gen_output0_spg_122_122_struct_000213_spg122_relaxed.cif,-0.0016984753,-8.20865137822828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4ZnSe2_gen_output0_spg_122_122_struct_000213_spg122_relaxed.cif,-1.2463475,Y4ZnSe2_gen_output0_spg_122_122_struct_000213_spg122,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_Y(TmPb)5_gen_output1_spg_25_25_struct_000063_spg25_relaxed.cif,-0.00054514036,-1.4096647173758794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y(TmPb)5_gen_output1_spg_25_25_struct_000063_spg25_relaxed.cif,-0.47307464,Y(TmPb)5_gen_output1_spg_25_25_struct_000063_spg25,6.545454545454546,2.0610516452281153
CrystalFormer-alex20,formula_Yb3ZnCd4_gen_output0_spg_229_229_struct_000098_spg229_relaxed.cif,-0.003578335,-1.0290017393105189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb3ZnCd4_gen_output0_spg_229_229_struct_000098_spg229_relaxed.cif,-0.39817947,Yb3ZnCd4_gen_output0_spg_229_229_struct_000098_spg229,8.0,0.0
CrystalFormer-alex20,formula_Y4ZnSe3_gen_output5_spg_139_139_struct_000027_spg139_relaxed.cif,-0.0017410852,-1.6684170166326373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4ZnSe3_gen_output5_spg_139_139_struct_000027_spg139_relaxed.cif,-1.6171364,Y4ZnSe3_gen_output5_spg_139_139_struct_000027_spg139,6.0,0.0
CrystalFormer-alex20,formula_ZnO2F_gen_output0_spg_31_31_struct_000079_spg31_relaxed.cif,1.0005962,-0.9107662237001326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnO2F_gen_output0_spg_31_31_struct_000079_spg31_relaxed.cif,-1.0097153,ZnO2F_gen_output0_spg_31_31_struct_000079_spg31,1.5,0.5
CrystalFormer-alex20,formula_Y6IrPb3_gen_output0_spg_11_11_struct_000006_spg11_relaxed.cif,3.7360936e-05,-1.1576017220581063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y6IrPb3_gen_output0_spg_11_11_struct_000006_spg11_relaxed.cif,-0.6182821,Y6IrPb3_gen_output0_spg_11_11_struct_000006_spg11,4.6,2.8354893757515653
CrystalFormer-alex20,formula_ZnFe4Co2B3_gen_output0_spg_36_36_struct_000091_spg36_relaxed.cif,0.00032017753,-2.048338184144462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnFe4Co2B3_gen_output0_spg_36_36_struct_000091_spg36_relaxed.cif,-0.08520965,ZnFe4Co2B3_gen_output0_spg_36_36_struct_000091_spg36,2.8,1.0770329614269007
CrystalFormer-alex20,formula_YbCuF4_gen_output0_spg_88_88_struct_000019_spg88_relaxed.cif,0.15524235,-3.221100206545024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbCuF4_gen_output0_spg_88_88_struct_000019_spg88_relaxed.cif,-3.1835423,YbCuF4_gen_output0_spg_88_88_struct_000019_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_ZnCdFeHg_gen_output0_spg_3_3_struct_000024_spg3_relaxed.cif,-0.0008853227,-2.934248445881614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCdFeHg_gen_output0_spg_3_3_struct_000024_spg3_relaxed.cif,0.13219291,ZnCdFeHg_gen_output0_spg_3_3_struct_000024_spg3,7.0,1.0
CrystalFormer-alex20,formula_Zn2HO_gen_output0_spg_60_60_struct_000020_spg60_relaxed.cif,0.0021072552,-9.303860928043976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2HO_gen_output0_spg_60_60_struct_000020_spg60_relaxed.cif,-0.34874475,Zn2HO_gen_output0_spg_60_60_struct_000020_spg60,2.5,2.0615528128088303
CrystalFormer-alex20,formula_Y2InSi4Pt3_gen_output0_spg_115_115_struct_000162_spg115_relaxed.cif,-0.00035256147,-0.0488552084085892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2InSi4Pt3_gen_output0_spg_115_115_struct_000162_spg115_relaxed.cif,-0.9066721,Y2InSi4Pt3_gen_output0_spg_115_115_struct_000162_spg115,6.0,5.176871642217914
CrystalFormer-alex20,formula_Zn2Fe2O3_gen_output0_spg_182_182_struct_000027_spg182_relaxed.cif,0.0029469468,-8.54121939737977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Fe2O3_gen_output0_spg_182_182_struct_000027_spg182_relaxed.cif,-0.990026,Zn2Fe2O3_gen_output0_spg_182_182_struct_000027_spg182,2.857142857142857,2.2946254863155726
CrystalFormer-alex20,formula_YBRh2_gen_output0_spg_181_181_struct_000001_spg181_relaxed.cif,-0.0011421926,-0.4951735452135484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YBRh2_gen_output0_spg_181_181_struct_000001_spg181_relaxed.cif,-0.82542944,YBRh2_gen_output0_spg_181_181_struct_000001_spg181,5.5,4.9749371855331
CrystalFormer-alex20,formula_YbTiSi2O7_gen_output1_spg_5_5_struct_000001_spg5_relaxed.cif,0.99944925,-0.9209660908115608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbTiSi2O7_gen_output1_spg_5_5_struct_000001_spg5_relaxed.cif,-3.4377694,YbTiSi2O7_gen_output1_spg_5_5_struct_000001_spg5,2.3636363636363638,1.7200807207658637
CrystalFormer-alex20,formula_Y2AlRh3_gen_output15_spg_194_194_struct_000006_spg194_relaxed.cif,0.0004032515,-1.181575836751145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2AlRh3_gen_output15_spg_194_194_struct_000006_spg194_relaxed.cif,-0.9241128,Y2AlRh3_gen_output15_spg_194_194_struct_000006_spg194,4.333333333333333,0.7453559924999298
CrystalFormer-alex20,formula_Y2MgAl2_gen_output0_spg_127_127_struct_000150_spg127_relaxed.cif,-0.00053260475,-1.2118926449080797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2MgAl2_gen_output0_spg_127_127_struct_000150_spg127_relaxed.cif,-0.36500844,Y2MgAl2_gen_output0_spg_127_127_struct_000150_spg127,4.4,1.3564659966250536
CrystalFormer-alex20,formula_YSbH_gen_output0_spg_187_187_struct_000062_spg187_relaxed.cif,-0.00043907017,-28.72297290230496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YSbH_gen_output0_spg_187_187_struct_000062_spg187_relaxed.cif,-0.43492523,YSbH_gen_output0_spg_187_187_struct_000062_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_Y2In3Pt4_gen_output0_spg_64_64_struct_000013_spg64_relaxed.cif,-0.00048165396,-1.1922998460634262e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y2In3Pt4_gen_output0_spg_64_64_struct_000013_spg64_relaxed.cif,-0.8517573,Y2In3Pt4_gen_output0_spg_64_64_struct_000013_spg64,5.555555555555555,1.5713484026367721
CrystalFormer-alex20,formula_Zn3InI5_gen_output0_spg_40_40_struct_000045_spg40_relaxed.cif,0.99754655,-0.0996490279846586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn3InI5_gen_output0_spg_40_40_struct_000045_spg40_relaxed.cif,-0.66904545,Zn3InI5_gen_output0_spg_40_40_struct_000045_spg40,3.111111111111111,2.6434171674156266
CrystalFormer-alex20,formula_Zn2FeRh_gen_output12_spg_139_139_struct_000094_spg139_relaxed.cif,-0.00049962103,-1.1197640132543209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2FeRh_gen_output12_spg_139_139_struct_000094_spg139_relaxed.cif,-0.11602846,Zn2FeRh_gen_output12_spg_139_139_struct_000094_spg139,12.0,0.0
CrystalFormer-alex20,formula_Zn2BrN_gen_output0_spg_122_122_struct_000261_spg122_relaxed.cif,0.996259,-0.7510431505804651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2BrN_gen_output0_spg_122_122_struct_000261_spg122_relaxed.cif,-0.5322679,Zn2BrN_gen_output0_spg_122_122_struct_000261_spg122,3.0,1.0
CrystalFormer-alex20,formula_Y4TmSe5_gen_output0_spg_87_87_struct_000010_spg87_relaxed.cif,-0.0016796589,-1.12503183506922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4TmSe5_gen_output0_spg_87_87_struct_000010_spg87_relaxed.cif,-1.9879996,Y4TmSe5_gen_output0_spg_87_87_struct_000010_spg87,6.0,0.0
CrystalFormer-alex20,formula_Y3Tm3Mg_gen_output0_spg_176_176_struct_000096_spg176_relaxed.cif,-0.0010177828,-0.1835636631905725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3Tm3Mg_gen_output0_spg_176_176_struct_000096_spg176_relaxed.cif,0.009635851,Y3Tm3Mg_gen_output0_spg_176_176_struct_000096_spg176,12.0,0.0
CrystalFormer-alex20,formula_Y4IrRh2_gen_output15_spg_166_166_struct_000029_spg166_relaxed.cif,-0.0003194809,-0.4178216826771445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4IrRh2_gen_output15_spg_166_166_struct_000029_spg166_relaxed.cif,-0.83586943,Y4IrRh2_gen_output15_spg_166_166_struct_000029_spg166,6.857142857142857,1.2453996981544782
CrystalFormer-alex20,formula_Y(CrC)2_gen_output0_spg_70_70_struct_000050_spg70_relaxed.cif,-0.00085999817,-2.541258916580265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y(CrC)2_gen_output0_spg_70_70_struct_000050_spg70_relaxed.cif,-0.21733128,Y(CrC)2_gen_output0_spg_70_70_struct_000050_spg70,4.4,0.7999999999999999
CrystalFormer-alex20,formula_Y4H_gen_output11_spg_221_221_struct_000004_spg221_relaxed.cif,-0.0013249442,-1.11966761759458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y4H_gen_output11_spg_221_221_struct_000004_spg221_relaxed.cif,-0.20776412,Y4H_gen_output11_spg_221_221_struct_000004_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_ZnInH_gen_output8_spg_2_2_struct_000057_spg2_relaxed.cif,-0.0019945279,-7.211807947315336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnInH_gen_output8_spg_2_2_struct_000057_spg2_relaxed.cif,0.0036852658,ZnInH_gen_output8_spg_2_2_struct_000057_spg2,3.6666666666666665,0.9428090415820635
CrystalFormer-alex20,formula_ZnCdIn2_gen_output1_spg_119_119_struct_000049_spg119_relaxed.cif,-0.0024005063,-0.4573213140610811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnCdIn2_gen_output1_spg_119_119_struct_000049_spg119_relaxed.cif,0.025191724,ZnCdIn2_gen_output1_spg_119_119_struct_000049_spg119,12.0,0.0
CrystalFormer-alex20,formula_YHoMg2_gen_output4_spg_216_216_struct_000028_spg216_relaxed.cif,-0.0005696863,6.243944435062642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YHoMg2_gen_output4_spg_216_216_struct_000028_spg216_relaxed.cif,-0.07313922,YHoMg2_gen_output4_spg_216_216_struct_000028_spg216,8.0,0.0
CrystalFormer-alex20,formula_Y3AlHg2_gen_output1_spg_59_59_struct_000012_spg59_relaxed.cif,-0.0024358928,-8.629643054216438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Y3AlHg2_gen_output1_spg_59_59_struct_000012_spg59_relaxed.cif,-0.49648497,Y3AlHg2_gen_output1_spg_59_59_struct_000012_spg59,8.0,0.0
CrystalFormer-alex20,formula_ZnPt7Au3_gen_output0_spg_7_7_struct_000094_spg7_relaxed.cif,0.0008677542,-0.6481832218647893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnPt7Au3_gen_output0_spg_7_7_struct_000094_spg7_relaxed.cif,-0.13540119,ZnPt7Au3_gen_output0_spg_7_7_struct_000094_spg7,8.727272727272727,0.9620913858416692
CrystalFormer-alex20,formula_YbEuZnCd_gen_output2_spg_38_38_struct_000088_spg38_relaxed.cif,-0.0018817037,-3.0071827711830967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YbEuZnCd_gen_output2_spg_38_38_struct_000088_spg38_relaxed.cif,-0.3023047,YbEuZnCd_gen_output2_spg_38_38_struct_000088_spg38,3.5,1.6583123951777
CrystalFormer-alex20,formula_Zr2Be2CuNi5_gen_output0_spg_127_127_struct_000019_spg127_relaxed.cif,-0.0006018914,-1.8682348452111626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr2Be2CuNi5_gen_output0_spg_127_127_struct_000019_spg127_relaxed.cif,-0.44943658,Zr2Be2CuNi5_gen_output0_spg_127_127_struct_000019_spg127,3.8,2.0396078054371136
CrystalFormer-alex20,formula_YIO_gen_output5_spg_166_166_struct_000080_spg166_relaxed.cif,0.99946773,-0.3450149977531952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YIO_gen_output5_spg_166_166_struct_000080_spg166_relaxed.cif,-2.9499896,YIO_gen_output5_spg_166_166_struct_000080_spg166,3.6666666666666665,0.4714045207910317
CrystalFormer-alex20,formula_YGa4Os_gen_output0_spg_51_51_struct_000029_spg51_relaxed.cif,-0.00019849092,-0.1526622431834938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YGa4Os_gen_output0_spg_51_51_struct_000029_spg51_relaxed.cif,-0.44648105,YGa4Os_gen_output0_spg_51_51_struct_000029_spg51,3.8333333333333335,2.034425935955617
CrystalFormer-alex20,formula_ZnH2_gen_output4_spg_8_8_struct_000046_spg8_relaxed.cif,-0.002919007,-5.52767355518344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZnH2_gen_output4_spg_8_8_struct_000046_spg8_relaxed.cif,-0.094759054,ZnH2_gen_output4_spg_8_8_struct_000046_spg8,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_Zr6PtPb_gen_output0_spg_200_200_struct_000021_spg200_relaxed.cif,-0.00012736768,-8.140675550142399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zr6PtPb_gen_output0_spg_200_200_struct_000021_spg200_relaxed.cif,-0.42777166,Zr6PtPb_gen_output0_spg_200_200_struct_000021_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_YMnFe2_gen_output0_spg_51_51_struct_000063_spg51_relaxed.cif,-0.0014424957,-9.913303591859373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_YMnFe2_gen_output0_spg_51_51_struct_000063_spg51_relaxed.cif,-0.030478224,YMnFe2_gen_output0_spg_51_51_struct_000063_spg51,5.25,1.920286436967152
CrystalFormer-alex20,formula_ZrPIr_gen_output0_spg_109_109_struct_000087_spg109_relaxed.cif,-0.00011596084,-1.7943879227418624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZrPIr_gen_output0_spg_109_109_struct_000087_spg109_relaxed.cif,-1.1266794,ZrPIr_gen_output0_spg_109_109_struct_000087_spg109,5.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_ZrNp2CuS5_gen_output2_spg_36_36_struct_000010_spg36_relaxed.cif,0.96185124,-1.0154371186150516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_ZrNp2CuS5_gen_output2_spg_36_36_struct_000010_spg36_relaxed.cif,-1.6644555,ZrNp2CuS5_gen_output2_spg_36_36_struct_000010_spg36,4.111111111111111,2.643417167415626
CrystalFormer-alex20,formula_Zn2Fe3Ir_gen_output1_spg_26_26_struct_000025_spg26_relaxed.cif,1.783669e-05,-0.023362028123915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Zn2Fe3Ir_gen_output1_spg_26_26_struct_000025_spg26_relaxed.cif,-0.046348378,Zn2Fe3Ir_gen_output1_spg_26_26_struct_000025_spg26,10.833333333333334,1.8633899812498245
CrystalFormer-alex20,formula_Yb2MnAs3P2_gen_output0_spg_37_37_struct_000003_spg37_relaxed.cif,-0.0006681271,-4.750625353395674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part2/formula_Yb2MnAs3P2_gen_output0_spg_37_37_struct_000003_spg37_relaxed.cif,-0.7594353,Yb2MnAs3P2_gen_output0_spg_37_37_struct_000003_spg37,3.0,2.0
CrystalFormer-alex20,formula_LiSb2WAu4_gen_output0_spg_42_42_struct_000045_spg42_relaxed.cif,-0.00039128214,-0.8023612174442555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSb2WAu4_gen_output0_spg_42_42_struct_000045_spg42_relaxed.cif,-0.1236165,LiSb2WAu4_gen_output0_spg_42_42_struct_000045_spg42,7.25,0.82915619758885
CrystalFormer-alex20,formula_LiLaSc_gen_output0_spg_156_156_struct_000082_spg156_relaxed.cif,-0.0013924465,-8.224465939117932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaSc_gen_output0_spg_156_156_struct_000082_spg156_relaxed.cif,0.14245921,LiLaSc_gen_output0_spg_156_156_struct_000082_spg156,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_LiTl2PbBr5_gen_output1_spg_36_36_struct_000026_spg36_relaxed.cif,0.99908364,-0.0197244817676243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTl2PbBr5_gen_output1_spg_36_36_struct_000026_spg36_relaxed.cif,-1.1873465,LiTl2PbBr5_gen_output1_spg_36_36_struct_000026_spg36,3.111111111111111,2.0245407953653993
CrystalFormer-alex20,formula_LiWO2_gen_output0_spg_152_152_struct_000037_spg152_relaxed.cif,0.9971559,-0.1339226254585814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiWO2_gen_output0_spg_152_152_struct_000037_spg152_relaxed.cif,-1.7377138,LiWO2_gen_output0_spg_152_152_struct_000037_spg152,4.0,0.0
CrystalFormer-alex20,formula_LiTh2Al4Au3_gen_output0_spg_115_115_struct_000251_spg115_relaxed.cif,0.00050231814,-0.0209643373130832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTh2Al4Au3_gen_output0_spg_115_115_struct_000251_spg115_relaxed.cif,-0.62018085,LiTh2Al4Au3_gen_output0_spg_115_115_struct_000251_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_Lu(AlAu)2_gen_output3_spg_129_129_struct_000006_spg129_relaxed.cif,6.95996e-05,-0.8628332337967912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Lu(AlAu)2_gen_output3_spg_129_129_struct_000006_spg129_relaxed.cif,-0.68605435,Lu(AlAu)2_gen_output3_spg_129_129_struct_000006_spg129,6.8,4.621688003316537
CrystalFormer-alex20,formula_LiGaSe2_gen_output0_spg_156_156_struct_000170_spg156_relaxed.cif,1.0040153,-0.833390049233164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaSe2_gen_output0_spg_156_156_struct_000170_spg156_relaxed.cif,-0.9242922,LiGaSe2_gen_output0_spg_156_156_struct_000170_spg156,5.0,1.0
CrystalFormer-alex20,formula_LiF4_gen_output0_spg_125_125_struct_000018_spg125_relaxed.cif,1.0011559,-3.382961292935285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiF4_gen_output0_spg_125_125_struct_000018_spg125_relaxed.cif,-1.4128908,LiF4_gen_output0_spg_125_125_struct_000018_spg125,2.4,2.8
CrystalFormer-alex20,formula_LiGaIr2_gen_output55_spg_225_225_struct_000090_spg225_relaxed.cif,-0.0011524111,-4.762241549175606e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaIr2_gen_output55_spg_225_225_struct_000090_spg225_relaxed.cif,-0.32513717,LiGaIr2_gen_output55_spg_225_225_struct_000090_spg225,8.0,0.0
CrystalFormer-alex20,formula_LiLaF6_gen_output0_spg_84_84_struct_000001_spg84_relaxed.cif,1.000357,-5.0337811645921535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaF6_gen_output0_spg_84_84_struct_000001_spg84_relaxed.cif,-3.0529492,LiLaF6_gen_output0_spg_84_84_struct_000001_spg84,3.25,1.920286436967152
CrystalFormer-alex20,formula_LiHf6Os_gen_output0_spg_200_200_struct_000055_spg200_relaxed.cif,-0.0003187172,-0.7596926283108967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHf6Os_gen_output0_spg_200_200_struct_000055_spg200_relaxed.cif,-0.16069038,LiHf6Os_gen_output0_spg_200_200_struct_000055_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_LiSmSe2_gen_output0_spg_113_113_struct_000011_spg113_relaxed.cif,0.9984486,-1.0251333221497273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSmSe2_gen_output0_spg_113_113_struct_000011_spg113_relaxed.cif,-1.825648,LiSmSe2_gen_output0_spg_113_113_struct_000011_spg113,5.0,0.7071067811865476
CrystalFormer-alex20,formula_LiMg5Pb_gen_output0_spg_9_9_struct_000055_spg9_relaxed.cif,0.00026155263,-0.9927284351364586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg5Pb_gen_output0_spg_9_9_struct_000055_spg9_relaxed.cif,-0.068893,LiMg5Pb_gen_output0_spg_9_9_struct_000055_spg9,9.0,1.6035674514745464
CrystalFormer-alex20,formula_LiMgAl14_gen_output1_spg_38_38_struct_000016_spg38_relaxed.cif,0.00079808384,-3.251025695798465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgAl14_gen_output1_spg_38_38_struct_000016_spg38_relaxed.cif,-0.012413651,LiMgAl14_gen_output1_spg_38_38_struct_000016_spg38,12.0,0.0
CrystalFormer-alex20,formula_LiScCrCl6_gen_output0_spg_163_163_struct_000120_spg163_relaxed.cif,0.99822867,-1.2818799219628934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiScCrCl6_gen_output0_spg_163_163_struct_000120_spg163_relaxed.cif,-2.0313206,LiScCrCl6_gen_output0_spg_163_163_struct_000120_spg163,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Mg(AlGa4)2_gen_output0_spg_65_65_struct_000093_spg65_relaxed.cif,-0.00049432367,-0.228643402494718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(AlGa4)2_gen_output0_spg_65_65_struct_000093_spg65_relaxed.cif,-0.085687555,Mg(AlGa4)2_gen_output0_spg_65_65_struct_000093_spg65,9.818181818181818,1.8982375470746458
CrystalFormer-alex20,formula_LiPa4Si_gen_output0_spg_124_124_struct_000012_spg124_relaxed.cif,0.0015100464,-8.01789992918685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPa4Si_gen_output0_spg_124_124_struct_000012_spg124_relaxed.cif,-0.0941984,LiPa4Si_gen_output0_spg_124_124_struct_000012_spg124,5.333333333333333,2.357022603955158
CrystalFormer-alex20,formula_LiCuAuO2_gen_output0_spg_24_24_struct_000003_spg24_relaxed.cif,-0.003519155,-5.020063830728571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCuAuO2_gen_output0_spg_24_24_struct_000003_spg24_relaxed.cif,-1.0240607,LiCuAuO2_gen_output0_spg_24_24_struct_000003_spg24,2.8,0.7483314773547883
CrystalFormer-alex20,formula_LiSi2Ge_gen_output0_spg_92_92_struct_000009_spg92_relaxed.cif,0.00093171,-2.15456995220488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSi2Ge_gen_output0_spg_92_92_struct_000009_spg92_relaxed.cif,0.12570605,LiSi2Ge_gen_output0_spg_92_92_struct_000009_spg92,4.0,1.0
CrystalFormer-alex20,formula_LiRhF6_gen_output1_spg_148_148_struct_000076_spg148_relaxed.cif,0.00092785433,-4.844085625643449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiRhF6_gen_output1_spg_148_148_struct_000076_spg148_relaxed.cif,-2.174247,LiRhF6_gen_output1_spg_148_148_struct_000076_spg148,3.0,1.7320508075688772
CrystalFormer-alex20,formula_LiPt3Pb_gen_output3_spg_74_74_struct_000082_spg74_relaxed.cif,-0.0007715337,3.2841277996227115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPt3Pb_gen_output3_spg_74_74_struct_000082_spg74_relaxed.cif,-0.3161276,LiPt3Pb_gen_output3_spg_74_74_struct_000082_spg74,9.2,0.9797958971132712
CrystalFormer-alex20,formula_Lu2NiO5_gen_output0_spg_19_19_struct_000075_spg19_relaxed.cif,1.0011933,-0.4164269835496074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Lu2NiO5_gen_output0_spg_19_19_struct_000075_spg19_relaxed.cif,-2.6610823,Lu2NiO5_gen_output0_spg_19_19_struct_000075_spg19,2.625,1.2183492931011204
CrystalFormer-alex20,formula_LiPr2Sb4Pd3_gen_output1_spg_115_115_struct_000039_spg115_relaxed.cif,-0.0007499568,-0.069585032591341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPr2Sb4Pd3_gen_output1_spg_115_115_struct_000039_spg115_relaxed.cif,-0.8855567,LiPr2Sb4Pd3_gen_output1_spg_115_115_struct_000039_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_LiGa2CuWO5_gen_output3_spg_8_8_struct_000071_spg8_relaxed.cif,0.9996364,-4.817374177432275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa2CuWO5_gen_output3_spg_8_8_struct_000071_spg8_relaxed.cif,-1.307554,LiGa2CuWO5_gen_output3_spg_8_8_struct_000071_spg8,1.8,1.077032961426901
CrystalFormer-alex20,formula_LiMg2Hg_gen_output5_spg_62_62_struct_000083_spg62_relaxed.cif,-0.001289174,-1.0695249148440049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2Hg_gen_output5_spg_62_62_struct_000083_spg62_relaxed.cif,-0.25327486,LiMg2Hg_gen_output5_spg_62_62_struct_000083_spg62,8.0,0.0
CrystalFormer-alex20,formula_LiZnCuWO6_gen_output1_spg_7_7_struct_000041_spg7_relaxed.cif,0.99848235,-0.263280774660765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZnCuWO6_gen_output1_spg_7_7_struct_000041_spg7_relaxed.cif,-1.5919698,LiZnCuWO6_gen_output1_spg_7_7_struct_000041_spg7,2.5,1.118033988749895
CrystalFormer-alex20,formula_Mg(GaS2)2_gen_output0_spg_111_111_struct_000062_spg111_relaxed.cif,1.0013878,-0.0920094111381323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(GaS2)2_gen_output0_spg_111_111_struct_000062_spg111_relaxed.cif,-1.255153,Mg(GaS2)2_gen_output0_spg_111_111_struct_000062_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_LiSc4Ni2Pd_gen_output0_spg_166_166_struct_000050_spg166_relaxed.cif,-0.0010003373,-5.997544343964934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSc4Ni2Pd_gen_output0_spg_166_166_struct_000050_spg166_relaxed.cif,-0.46871063,LiSc4Ni2Pd_gen_output0_spg_166_166_struct_000050_spg166,8.0,0.0
CrystalFormer-alex20,formula_LiMnNiO3_gen_output0_spg_7_7_struct_000038_spg7_relaxed.cif,1.0020175,-0.7877398984989796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMnNiO3_gen_output0_spg_7_7_struct_000038_spg7_relaxed.cif,-1.5272657,LiMnNiO3_gen_output0_spg_7_7_struct_000038_spg7,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_LiSnO2_gen_output1_spg_122_122_struct_000037_spg122_relaxed.cif,0.0045048334,-11.669545565594907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSnO2_gen_output1_spg_122_122_struct_000037_spg122_relaxed.cif,-2.075183,LiSnO2_gen_output1_spg_122_122_struct_000037_spg122,4.0,0.0
CrystalFormer-alex20,formula_Mg(AlSb)2_gen_output0_spg_72_72_struct_000093_spg72_relaxed.cif,0.00063277036,-2.648912989983951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(AlSb)2_gen_output0_spg_72_72_struct_000093_spg72_relaxed.cif,-0.045520082,Mg(AlSb)2_gen_output0_spg_72_72_struct_000093_spg72,4.8,4.621688003316536
CrystalFormer-alex20,formula_LiTlNiPd_gen_output0_spg_119_119_struct_000099_spg119_relaxed.cif,-0.0008116029,-0.0388485407105172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlNiPd_gen_output0_spg_119_119_struct_000099_spg119_relaxed.cif,-0.23062052,LiTlNiPd_gen_output0_spg_119_119_struct_000099_spg119,12.0,0.0
CrystalFormer-alex20,formula_LiPrBi3_gen_output0_spg_57_57_struct_000007_spg57_relaxed.cif,-0.00094072893,-0.8100863180620415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPrBi3_gen_output0_spg_57_57_struct_000007_spg57_relaxed.cif,-0.5718857,LiPrBi3_gen_output0_spg_57_57_struct_000007_spg57,6.6,2.0591260281974
CrystalFormer-alex20,formula_LiSm2PaSe4_gen_output0_spg_10_10_struct_000018_spg10_relaxed.cif,5.465001e-06,-1.0737201346926029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSm2PaSe4_gen_output0_spg_10_10_struct_000018_spg10_relaxed.cif,-1.7707602,LiSm2PaSe4_gen_output0_spg_10_10_struct_000018_spg10,6.0,0.0
CrystalFormer-alex20,formula_LiO3_gen_output0_spg_41_41_struct_000001_spg41_relaxed.cif,0.0023961104,-0.6055196231166821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiO3_gen_output0_spg_41_41_struct_000001_spg41_relaxed.cif,-0.7843511,LiO3_gen_output0_spg_41_41_struct_000001_spg41,2.0,1.224744871391589
CrystalFormer-alex20,formula_LiTl2Pd_gen_output58_spg_225_225_struct_000038_spg225_relaxed.cif,-0.0015140474,1.453015118309889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTl2Pd_gen_output58_spg_225_225_struct_000038_spg225_relaxed.cif,-0.29093075,LiTl2Pd_gen_output58_spg_225_225_struct_000038_spg225,8.0,0.0
CrystalFormer-alex20,formula_LiLa2Sc_gen_output4_spg_216_216_struct_000078_spg216_relaxed.cif,-0.0016540214,2.7395902403997305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLa2Sc_gen_output4_spg_216_216_struct_000078_spg216_relaxed.cif,0.13772443,LiLa2Sc_gen_output4_spg_216_216_struct_000078_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiHgS2_gen_output0_spg_141_141_struct_000168_spg141_relaxed.cif,0.9983983,-5.664177713046311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHgS2_gen_output0_spg_141_141_struct_000168_spg141_relaxed.cif,-0.74631584,LiHgS2_gen_output0_spg_141_141_struct_000168_spg141,6.0,1.224744871391589
CrystalFormer-alex20,formula_LuZnIn2_gen_output2_spg_123_123_struct_000081_spg123_relaxed.cif,-0.00012118369,-1.303493494525649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LuZnIn2_gen_output2_spg_123_123_struct_000081_spg123_relaxed.cif,-0.28815275,LuZnIn2_gen_output2_spg_123_123_struct_000081_spg123,9.5,0.5
CrystalFormer-alex20,formula_LiSmGe_gen_output4_spg_187_187_struct_000014_spg187_relaxed.cif,-0.0008332804,-1.723350185111123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSmGe_gen_output4_spg_187_187_struct_000014_spg187_relaxed.cif,-0.65598196,LiSmGe_gen_output4_spg_187_187_struct_000014_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_LiMg3O4_gen_output0_spg_121_121_struct_000241_spg121_relaxed.cif,0.98540854,-0.1421539207335587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg3O4_gen_output0_spg_121_121_struct_000241_spg121_relaxed.cif,-2.6363907,LiMg3O4_gen_output0_spg_121_121_struct_000241_spg121,4.0,0.0
CrystalFormer-alex20,formula_LiTlZn6_gen_output0_spg_200_200_struct_000040_spg200_relaxed.cif,-0.0035810694,-1.539984455898191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlZn6_gen_output0_spg_200_200_struct_000040_spg200_relaxed.cif,-0.0016001165,LiTlZn6_gen_output0_spg_200_200_struct_000040_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_LiOsRh_gen_output0_spg_107_107_struct_000179_spg107_relaxed.cif,-0.0012943409,-1.2018832041581151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiOsRh_gen_output0_spg_107_107_struct_000179_spg107_relaxed.cif,-0.13492753,LiOsRh_gen_output0_spg_107_107_struct_000179_spg107,12.0,0.0
CrystalFormer-alex20,formula_LiCeY2TmMg2Fe_gen_output2_spg_6_6_struct_000008_spg6_relaxed.cif,-0.00088614225,-2.77779874672913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCeY2TmMg2Fe_gen_output2_spg_6_6_struct_000008_spg6_relaxed.cif,-0.053996503,LiCeY2TmMg2Fe_gen_output2_spg_6_6_struct_000008_spg6,3.5,2.5495097567963922
CrystalFormer-alex20,formula_LiGa(SnO3)2_gen_output3_spg_15_15_struct_000052_spg15_relaxed.cif,0.99804664,-2.455737873043548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa(SnO3)2_gen_output3_spg_15_15_struct_000052_spg15_relaxed.cif,-1.4369626,LiGa(SnO3)2_gen_output3_spg_15_15_struct_000052_spg15,1.8,1.1661903789690604
CrystalFormer-alex20,formula_LiTl2Ga2Te4(PdSe2)2_gen_output0_spg_132_132_struct_000016_spg132_relaxed.cif,0.00036715344,-6.114503281927487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTl2Ga2Te4(PdSe2)2_gen_output0_spg_132_132_struct_000016_spg132_relaxed.cif,-0.41111088,LiTl2Ga2Te4(PdSe2)2_gen_output0_spg_132_132_struct_000016_spg132,3.066666666666667,1.3888444437333105
CrystalFormer-alex20,formula_LiMn2NiO8_gen_output0_spg_150_150_struct_000044_spg150_relaxed.cif,0.99860334,-2.663870802301905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn2NiO8_gen_output0_spg_150_150_struct_000044_spg150_relaxed.cif,-1.2094852,LiMn2NiO8_gen_output0_spg_150_150_struct_000044_spg150,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_LiDyTl_gen_output5_spg_189_189_struct_000056_spg189_relaxed.cif,-0.0011850521,-7.85078680327262e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiDyTl_gen_output5_spg_189_189_struct_000056_spg189_relaxed.cif,-0.33140895,LiDyTl_gen_output5_spg_189_189_struct_000056_spg189,5.666666666666667,1.4907119849998598
CrystalFormer-alex20,formula_LiMg3Pd5_gen_output0_spg_193_193_struct_000149_spg193_relaxed.cif,-0.0014935993,-1.3419778851479631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg3Pd5_gen_output0_spg_193_193_struct_000149_spg193_relaxed.cif,-0.62350553,LiMg3Pd5_gen_output0_spg_193_193_struct_000149_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_LiMg2Ga2Pd_gen_output0_spg_72_72_struct_000081_spg72_relaxed.cif,-0.00050791353,-0.5586695156213363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2Ga2Pd_gen_output0_spg_72_72_struct_000081_spg72_relaxed.cif,-0.41862267,LiMg2Ga2Pd_gen_output0_spg_72_72_struct_000081_spg72,7.333333333333333,1.3743685418725535
CrystalFormer-alex20,formula_LiDy4ErSe8_gen_output0_spg_160_160_struct_000107_spg160_relaxed.cif,1.0009061,-1.0607368230406518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiDy4ErSe8_gen_output0_spg_160_160_struct_000107_spg160_relaxed.cif,-2.112664,LiDy4ErSe8_gen_output0_spg_160_160_struct_000107_spg160,4.571428571428571,0.9035079029052511
CrystalFormer-alex20,formula_LiCoPO4_gen_output0_spg_9_9_struct_000081_spg9_relaxed.cif,0.9996145,-0.178307543063177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCoPO4_gen_output0_spg_9_9_struct_000081_spg9_relaxed.cif,-1.60445,LiCoPO4_gen_output0_spg_9_9_struct_000081_spg9,1.8571428571428572,1.1248582677159733
CrystalFormer-alex20,formula_LiOsO4_gen_output0_spg_88_88_struct_000064_spg88_relaxed.cif,0.99762917,-1.925963209207693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiOsO4_gen_output0_spg_88_88_struct_000064_spg88_relaxed.cif,-1.7665604,LiOsO4_gen_output0_spg_88_88_struct_000064_spg88,2.0,1.4142135623730951
CrystalFormer-alex20,formula_LiTcO_gen_output0_spg_59_59_struct_000083_spg59_relaxed.cif,-0.00025194138,-0.314328229439262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTcO_gen_output0_spg_59_59_struct_000083_spg59_relaxed.cif,-1.449854,LiTcO_gen_output0_spg_59_59_struct_000083_spg59,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_LiSm2Al3_gen_output0_spg_69_69_struct_000025_spg69_relaxed.cif,-0.0011155829,-2.377663922028552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSm2Al3_gen_output0_spg_69_69_struct_000025_spg69_relaxed.cif,-0.3623609,LiSm2Al3_gen_output0_spg_69_69_struct_000025_spg69,6.5,4.958158260214505
CrystalFormer-alex20,formula_LiCuI2_gen_output0_spg_132_132_struct_000025_spg132_relaxed.cif,0.99798036,-1.1955215191929205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCuI2_gen_output0_spg_132_132_struct_000025_spg132_relaxed.cif,-0.8051406,LiCuI2_gen_output0_spg_132_132_struct_000025_spg132,2.0,1.224744871391589
CrystalFormer-alex20,formula_LiMgO2_gen_output0_spg_186_186_struct_000173_spg186_relaxed.cif,0.00059495866,-0.6957993367243219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgO2_gen_output0_spg_186_186_struct_000173_spg186_relaxed.cif,-2.3542006,LiMgO2_gen_output0_spg_186_186_struct_000173_spg186,4.25,2.0463381929681126
CrystalFormer-alex20,formula_LiPr4Cd5_gen_output7_spg_123_123_struct_000015_spg123_relaxed.cif,-0.0018966943,-3.9795371880716724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPr4Cd5_gen_output7_spg_123_123_struct_000015_spg123_relaxed.cif,-0.33583513,LiPr4Cd5_gen_output7_spg_123_123_struct_000015_spg123,7.6,1.3564659966250536
CrystalFormer-alex20,formula_LiMnTcF6_gen_output0_spg_143_143_struct_000029_spg143_relaxed.cif,1.0000684,-0.0777579506631189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMnTcF6_gen_output0_spg_143_143_struct_000029_spg143_relaxed.cif,-2.702405,LiMnTcF6_gen_output0_spg_143_143_struct_000029_spg143,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LiSbAuS3_gen_output4_spg_2_2_struct_000092_spg2_relaxed.cif,0.998212,-3.5336723456585872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSbAuS3_gen_output4_spg_2_2_struct_000092_spg2_relaxed.cif,-0.7056731,LiSbAuS3_gen_output4_spg_2_2_struct_000092_spg2,2.6666666666666665,1.0274023338281628
CrystalFormer-alex20,formula_LiSiCl2_gen_output0_spg_18_18_struct_000000_spg18_relaxed.cif,0.0012867711,-7.119293481845564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiCl2_gen_output0_spg_18_18_struct_000000_spg18_relaxed.cif,-1.2890817,LiSiCl2_gen_output0_spg_18_18_struct_000000_spg18,2.0,0.0
CrystalFormer-alex20,formula_LiSiO2_gen_output0_spg_152_152_struct_000051_spg152_relaxed.cif,-0.002882503,-17.763912139781684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiO2_gen_output0_spg_152_152_struct_000051_spg152_relaxed.cif,-1.2807714,LiSiO2_gen_output0_spg_152_152_struct_000051_spg152,1.75,0.82915619758885
CrystalFormer-alex20,formula_LiMn3V3Os4_gen_output0_spg_174_174_struct_000043_spg174_relaxed.cif,-0.0018528402,-1.7351630780427427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn3V3Os4_gen_output0_spg_174_174_struct_000043_spg174_relaxed.cif,-0.0966717,LiMn3V3Os4_gen_output0_spg_174_174_struct_000043_spg174,10.181818181818182,1.6958871005616027
CrystalFormer-alex20,formula_LiNp(TlSe2)2_gen_output0_spg_10_10_struct_000075_spg10_relaxed.cif,0.9987614,-9.752231839463493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNp(TlSe2)2_gen_output0_spg_10_10_struct_000075_spg10_relaxed.cif,-1.1393768,LiNp(TlSe2)2_gen_output0_spg_10_10_struct_000075_spg10,4.5,1.5
CrystalFormer-alex20,formula_Mg(ZnH)3_gen_output0_spg_223_223_struct_000044_spg223_relaxed.cif,-0.00084266067,-14.289177347697384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(ZnH)3_gen_output0_spg_223_223_struct_000044_spg223_relaxed.cif,0.17317721,Mg(ZnH)3_gen_output0_spg_223_223_struct_000044_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_Mg(AlPd2)6_gen_output3_spg_148_148_struct_000014_spg148_relaxed.cif,9.446964e-05,-2.2602613775601045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(AlPd2)6_gen_output3_spg_148_148_struct_000014_spg148_relaxed.cif,-0.7739779,Mg(AlPd2)6_gen_output3_spg_148_148_struct_000014_spg148,8.210526315789474,2.2844773067590216
CrystalFormer-alex20,formula_LiCu(TeSe)2_gen_output1_spg_9_9_struct_000001_spg9_relaxed.cif,0.99997437,-0.0287522167606377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu(TeSe)2_gen_output1_spg_9_9_struct_000001_spg9_relaxed.cif,-0.7021339,LiCu(TeSe)2_gen_output1_spg_9_9_struct_000001_spg9,3.5,0.5
CrystalFormer-alex20,formula_LiLaCdPd2_gen_output0_spg_119_119_struct_000053_spg119_relaxed.cif,-7.933751e-05,-0.0108446668216296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaCdPd2_gen_output0_spg_119_119_struct_000053_spg119_relaxed.cif,-0.6345662,LiLaCdPd2_gen_output0_spg_119_119_struct_000053_spg119,6.8,1.4696938456699067
CrystalFormer-alex20,formula_LiCu2(NiPd3)2_gen_output5_spg_8_8_struct_000055_spg8_relaxed.cif,-2.5313348e-05,-1.488015023358038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu2(NiPd3)2_gen_output5_spg_8_8_struct_000055_spg8_relaxed.cif,-0.15979274,LiCu2(NiPd3)2_gen_output5_spg_8_8_struct_000055_spg8,8.363636363636363,0.8813963377120598
CrystalFormer-alex20,formula_LiPb_gen_output0_spg_163_163_struct_000071_spg163_relaxed.cif,-0.0002052337,-0.8070419547044545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPb_gen_output0_spg_163_163_struct_000071_spg163_relaxed.cif,-0.22715242,LiPb_gen_output0_spg_163_163_struct_000071_spg163,6.0,0.0
CrystalFormer-alex20,formula_LiNd3Zr3Se8_gen_output9_spg_166_166_struct_000048_spg166_relaxed.cif,0.0014294647,-2.852820748866104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNd3Zr3Se8_gen_output9_spg_166_166_struct_000048_spg166_relaxed.cif,-1.7250702,LiNd3Zr3Se8_gen_output9_spg_166_166_struct_000048_spg166,5.6,0.48989794855663565
CrystalFormer-alex20,formula_LiSn3Pt2_gen_output0_spg_11_11_struct_000058_spg11_relaxed.cif,0.0017400496,-6.250643090708622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSn3Pt2_gen_output0_spg_11_11_struct_000058_spg11_relaxed.cif,-0.5445301,LiSn3Pt2_gen_output0_spg_11_11_struct_000058_spg11,5.5,1.6072751268321592
CrystalFormer-alex20,formula_LiPr2Cd5_gen_output2_spg_107_107_struct_000039_spg107_relaxed.cif,-0.0033958852,-8.988947720908643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPr2Cd5_gen_output2_spg_107_107_struct_000039_spg107_relaxed.cif,-0.33370996,LiPr2Cd5_gen_output2_spg_107_107_struct_000039_spg107,9.25,0.82915619758885
CrystalFormer-alex20,formula_LiPrAl_gen_output0_spg_187_187_struct_000065_spg187_relaxed.cif,-0.0013535172,-3.177893495905589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPrAl_gen_output0_spg_187_187_struct_000065_spg187_relaxed.cif,-0.24869484,LiPrAl_gen_output0_spg_187_187_struct_000065_spg187,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_LiGaCuSiPd_gen_output1_spg_44_44_struct_000073_spg44_relaxed.cif,-0.00036260113,-1.9952744769260216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaCuSiPd_gen_output1_spg_44_44_struct_000073_spg44_relaxed.cif,-0.3714528,LiGaCuSiPd_gen_output1_spg_44_44_struct_000073_spg44,5.6,1.019803902718557
CrystalFormer-alex20,formula_LiScPaO6_gen_output0_spg_102_102_struct_000023_spg102_relaxed.cif,1.0004234,-0.0834843431684003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiScPaO6_gen_output0_spg_102_102_struct_000023_spg102_relaxed.cif,-2.6526268,LiScPaO6_gen_output0_spg_102_102_struct_000023_spg102,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LiGaF3_gen_output0_spg_161_161_struct_000020_spg161_relaxed.cif,1.0010681,-14.00465609187897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaF3_gen_output0_spg_161_161_struct_000020_spg161_relaxed.cif,-2.8206775,LiGaF3_gen_output0_spg_161_161_struct_000020_spg161,3.6,1.2000000000000002
CrystalFormer-alex20,formula_LiZnCd2H(S2Cl)2_gen_output4_spg_8_8_struct_000098_spg8_relaxed.cif,0.99906564,-6.492342446089864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZnCd2H(S2Cl)2_gen_output4_spg_8_8_struct_000098_spg8_relaxed.cif,-0.8894192,LiZnCd2H(S2Cl)2_gen_output4_spg_8_8_struct_000098_spg8,2.4545454545454546,1.1570838237598051
CrystalFormer-alex20,formula_LiVO8_gen_output0_spg_159_159_struct_000003_spg159_relaxed.cif,0.99972653,-16.771848293102835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiVO8_gen_output0_spg_159_159_struct_000003_spg159_relaxed.cif,-0.8809029,LiVO8_gen_output0_spg_159_159_struct_000003_spg159,2.1,0.8306623862918074
CrystalFormer-alex20,formula_LiMg2Al5_gen_output7_spg_139_139_struct_000035_spg139_relaxed.cif,-0.00012866408,-3.235894577566297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2Al5_gen_output7_spg_139_139_struct_000035_spg139_relaxed.cif,-0.036815017,LiMg2Al5_gen_output7_spg_139_139_struct_000035_spg139,12.0,0.0
CrystalFormer-alex20,formula_LiMgAlO4_gen_output3_spg_74_74_struct_000040_spg74_relaxed.cif,0.9992317,-2.3862392530871365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgAlO4_gen_output3_spg_74_74_struct_000040_spg74_relaxed.cif,-2.5497162,LiMgAlO4_gen_output3_spg_74_74_struct_000040_spg74,4.285714285714286,1.1605769149479945
CrystalFormer-alex20,formula_LiTlZnHS4_gen_output6_spg_1_1_struct_000049_spg1_relaxed.cif,0.99825835,-0.3498109066691716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlZnHS4_gen_output6_spg_1_1_struct_000049_spg1_relaxed.cif,-0.64707774,LiTlZnHS4_gen_output6_spg_1_1_struct_000049_spg1,2.375,1.2183492931011204
CrystalFormer-alex20,formula_LiMg2Si4Pt3_gen_output0_spg_115_115_struct_000283_spg115_relaxed.cif,-0.0007152334,-0.0832860333574222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2Si4Pt3_gen_output0_spg_115_115_struct_000283_spg115_relaxed.cif,-0.61332893,LiMg2Si4Pt3_gen_output0_spg_115_115_struct_000283_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_LiGa4Hg_gen_output1_spg_191_191_struct_000098_spg191_relaxed.cif,-0.0010026954,-0.1150747922455481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa4Hg_gen_output1_spg_191_191_struct_000098_spg191_relaxed.cif,-0.17700846,LiGa4Hg_gen_output1_spg_191_191_struct_000098_spg191,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LiZnAsNO5_gen_output2_spg_4_4_struct_000030_spg4_relaxed.cif,0.9975841,-0.9425549296333132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZnAsNO5_gen_output2_spg_4_4_struct_000030_spg4_relaxed.cif,-1.1172394,LiZnAsNO5_gen_output2_spg_4_4_struct_000030_spg4,1.7777777777777777,1.030402055055078
CrystalFormer-alex20,formula_LiScPd_gen_output0_spg_107_107_struct_000055_spg107_relaxed.cif,-0.0021686256,-0.7522520714375353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiScPd_gen_output0_spg_107_107_struct_000055_spg107_relaxed.cif,-0.6095456,LiScPd_gen_output0_spg_107_107_struct_000055_spg107,8.666666666666666,0.4714045207910317
CrystalFormer-alex20,formula_LiSe3_gen_output0_spg_41_41_struct_000005_spg41_relaxed.cif,0.99721205,-2.20598176670601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSe3_gen_output0_spg_41_41_struct_000005_spg41_relaxed.cif,-0.5828519,LiSe3_gen_output0_spg_41_41_struct_000005_spg41,2.0,1.224744871391589
CrystalFormer-alex20,formula_LiPr(SiPt)2_gen_output4_spg_164_164_struct_000035_spg164_relaxed.cif,-0.0007219352,-1.0578825648983744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPr(SiPt)2_gen_output4_spg_164_164_struct_000035_spg164_relaxed.cif,-0.981089,LiPr(SiPt)2_gen_output4_spg_164_164_struct_000035_spg164,7.0,4.281744192888376
CrystalFormer-alex20,formula_LiYSb3_gen_output0_spg_57_57_struct_000008_spg57_relaxed.cif,-0.003146533,-0.8589332182828351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiYSb3_gen_output0_spg_57_57_struct_000008_spg57_relaxed.cif,-0.7413068,LiYSb3_gen_output0_spg_57_57_struct_000008_spg57,7.2,1.7204650534085253
CrystalFormer-alex20,formula_LiTbNdS3_gen_output0_spg_11_11_struct_000011_spg11_relaxed.cif,1.0012898,-1.6105063832595004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTbNdS3_gen_output0_spg_11_11_struct_000011_spg11_relaxed.cif,-2.1296496,LiTbNdS3_gen_output0_spg_11_11_struct_000011_spg11,4.333333333333333,1.9720265943665387
CrystalFormer-alex20,formula_LiMgO6_gen_output1_spg_141_141_struct_000091_spg141_relaxed.cif,0.0011812933,-7.492038300563642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgO6_gen_output1_spg_141_141_struct_000091_spg141_relaxed.cif,-1.2102275,LiMgO6_gen_output1_spg_141_141_struct_000091_spg141,2.5,1.5
CrystalFormer-alex20,formula_LiSiRh_gen_output2_spg_107_107_struct_000036_spg107_relaxed.cif,0.0006330088,-0.8024515899443062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiRh_gen_output2_spg_107_107_struct_000036_spg107_relaxed.cif,-0.6764355,LiSiRh_gen_output2_spg_107_107_struct_000036_spg107,9.0,0.816496580927726
CrystalFormer-alex20,formula_LiPd8_gen_output12_spg_139_139_struct_000005_spg139_relaxed.cif,-0.00060456246,1.399352177819573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd8_gen_output12_spg_139_139_struct_000005_spg139_relaxed.cif,-0.16874284,LiPd8_gen_output12_spg_139_139_struct_000005_spg139,12.0,0.0
CrystalFormer-alex20,formula_LiSnPd_gen_output5_spg_194_194_struct_000038_spg194_relaxed.cif,0.001353763,-0.8278233791041041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSnPd_gen_output5_spg_194_194_struct_000038_spg194_relaxed.cif,-0.60252297,LiSnPd_gen_output5_spg_194_194_struct_000038_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_LiMn(TlSe2)2_gen_output0_spg_70_70_struct_000025_spg70_relaxed.cif,0.0028578416,-1.531195207776143e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn(TlSe2)2_gen_output0_spg_70_70_struct_000025_spg70_relaxed.cif,-0.6573464,LiMn(TlSe2)2_gen_output0_spg_70_70_struct_000025_spg70,3.5,1.6583123951777
CrystalFormer-alex20,formula_LiPrCuGe2_gen_output0_spg_119_119_struct_000106_spg119_relaxed.cif,0.0008277595,-0.0794996784029593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPrCuGe2_gen_output0_spg_119_119_struct_000106_spg119_relaxed.cif,-0.596816,LiPrCuGe2_gen_output0_spg_119_119_struct_000106_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Mg(ZnIn)3_gen_output0_spg_148_148_struct_000050_spg148_relaxed.cif,-0.0017568283,-0.3685160163333705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(ZnIn)3_gen_output0_spg_148_148_struct_000050_spg148_relaxed.cif,-0.022013754,Mg(ZnIn)3_gen_output0_spg_148_148_struct_000050_spg148,6.857142857142857,1.8844151368961315
CrystalFormer-alex20,formula_LiZnH2_gen_output0_spg_122_122_struct_000122_spg122_relaxed.cif,0.99503326,-19.101501520217056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZnH2_gen_output0_spg_122_122_struct_000122_spg122_relaxed.cif,-0.10986638,LiZnH2_gen_output0_spg_122_122_struct_000122_spg122,4.0,0.0
CrystalFormer-alex20,formula_LiThSn2Ir_gen_output0_spg_119_119_struct_000176_spg119_relaxed.cif,0.0020253137,-1.0953163132145356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiThSn2Ir_gen_output0_spg_119_119_struct_000176_spg119_relaxed.cif,-0.54133177,LiThSn2Ir_gen_output0_spg_119_119_struct_000176_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_Mg(Be2Co3)2_gen_output0_spg_187_187_struct_000029_spg187_relaxed.cif,-0.00048675016,-2.608031175265837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(Be2Co3)2_gen_output0_spg_187_187_struct_000029_spg187_relaxed.cif,-0.099324636,Mg(Be2Co3)2_gen_output0_spg_187_187_struct_000029_spg187,7.090909090909091,2.0650575802910085
CrystalFormer-alex20,formula_LiHfCuHgCl6_gen_output0_spg_1_1_struct_000180_spg1_relaxed.cif,1.0001514,-0.1069746740221256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHfCuHgCl6_gen_output0_spg_1_1_struct_000180_spg1_relaxed.cif,-1.7489575,LiHfCuHgCl6_gen_output0_spg_1_1_struct_000180_spg1,2.8,1.8330302779823362
CrystalFormer-alex20,formula_Mg(BeH3)4_gen_output0_spg_204_204_struct_000098_spg204_relaxed.cif,0.99805295,-5.179304781756688e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(BeH3)4_gen_output0_spg_204_204_struct_000098_spg204_relaxed.cif,-0.092751674,Mg(BeH3)4_gen_output0_spg_204_204_struct_000098_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_LiTlSnBi3Pb2_gen_output0_spg_31_31_struct_000051_spg31_relaxed.cif,0.00043918192,-0.2700437536063265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlSnBi3Pb2_gen_output0_spg_31_31_struct_000051_spg31_relaxed.cif,-0.021787018,LiTlSnBi3Pb2_gen_output0_spg_31_31_struct_000051_spg31,1.875,1.6153559979150107
CrystalFormer-alex20,formula_LiMn2Ni(PO6)2_gen_output5_spg_2_2_struct_000048_spg2_relaxed.cif,0.9991262,-5.398775035907875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn2Ni(PO6)2_gen_output5_spg_2_2_struct_000048_spg2_relaxed.cif,-1.6562505,LiMn2Ni(PO6)2_gen_output5_spg_2_2_struct_000048_spg2,1.8888888888888888,1.4098419489388356
CrystalFormer-alex20,formula_LiSmSn_gen_output2_spg_187_187_struct_000081_spg187_relaxed.cif,0.0010073818,-0.3142050857254609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSmSn_gen_output2_spg_187_187_struct_000081_spg187_relaxed.cif,-0.607301,LiSmSn_gen_output2_spg_187_187_struct_000081_spg187,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_LiMn2NiO4_gen_output2_spg_44_44_struct_000080_spg44_relaxed.cif,1.000071,-6.2652333610660405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn2NiO4_gen_output2_spg_44_44_struct_000080_spg44_relaxed.cif,-1.481418,LiMn2NiO4_gen_output2_spg_44_44_struct_000080_spg44,2.75,1.1989578808281798
CrystalFormer-alex20,formula_LiHg4_gen_output0_spg_125_125_struct_000039_spg125_relaxed.cif,-0.002267845,-0.179405818321421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHg4_gen_output0_spg_125_125_struct_000039_spg125_relaxed.cif,-0.16798018,LiHg4_gen_output0_spg_125_125_struct_000039_spg125,4.8,1.6
CrystalFormer-alex20,formula_LiPaPdO6_gen_output0_spg_102_102_struct_000024_spg102_relaxed.cif,0.9941287,-0.97188661387092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPaPdO6_gen_output0_spg_102_102_struct_000024_spg102_relaxed.cif,-2.062573,LiPaPdO6_gen_output0_spg_102_102_struct_000024_spg102,3.7777777777777777,1.617802197617893
CrystalFormer-alex20,formula_LiZnIn2_gen_output0_spg_11_11_struct_000077_spg11_relaxed.cif,-0.0021345615,-1.220109346148838e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZnIn2_gen_output0_spg_11_11_struct_000077_spg11_relaxed.cif,-0.16353647,LiZnIn2_gen_output0_spg_11_11_struct_000077_spg11,5.0,2.345207879911715
CrystalFormer-alex20,formula_LiHoScSe4_gen_output0_spg_74_74_struct_000022_spg74_relaxed.cif,1.0020438,-1.700740209080261e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHoScSe4_gen_output0_spg_74_74_struct_000022_spg74_relaxed.cif,-1.9227679,LiHoScSe4_gen_output0_spg_74_74_struct_000022_spg74,3.7142857142857144,1.577908716741037
CrystalFormer-alex20,formula_Mg(Zn3In)2_gen_output0_spg_191_191_struct_000069_spg191_relaxed.cif,-0.0009388104,-0.9165384965506826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(Zn3In)2_gen_output0_spg_191_191_struct_000069_spg191_relaxed.cif,-0.058021396,Mg(Zn3In)2_gen_output0_spg_191_191_struct_000069_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_LiGeN2_gen_output0_spg_33_33_struct_000015_spg33_relaxed.cif,0.9979907,-2.327226843513708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGeN2_gen_output0_spg_33_33_struct_000015_spg33_relaxed.cif,-0.18124555,LiGeN2_gen_output0_spg_33_33_struct_000015_spg33,2.0,1.224744871391589
CrystalFormer-alex20,formula_LiPd3Se4_gen_output0_spg_215_215_struct_000016_spg215_relaxed.cif,0.995553,-0.889585182050463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd3Se4_gen_output0_spg_215_215_struct_000016_spg215_relaxed.cif,-0.7421955,LiPd3Se4_gen_output0_spg_215_215_struct_000016_spg215,4.0,0.0
CrystalFormer-alex20,formula_LiHg9_gen_output0_spg_107_107_struct_000200_spg107_relaxed.cif,-0.0023625009,-0.2614356506909406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHg9_gen_output0_spg_107_107_struct_000200_spg107_relaxed.cif,-0.085498445,LiHg9_gen_output0_spg_107_107_struct_000200_spg107,3.0,2.0
CrystalFormer-alex20,formula_LiMg6Al_gen_output0_spg_200_200_struct_000039_spg200_relaxed.cif,5.6549907e-06,1.0492936146729661e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg6Al_gen_output0_spg_200_200_struct_000039_spg200_relaxed.cif,0.018058553,LiMg6Al_gen_output0_spg_200_200_struct_000039_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_LuNiO3_gen_output8_spg_14_14_struct_000058_spg14_relaxed.cif,1.0006114,-1.8548130382095328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LuNiO3_gen_output8_spg_14_14_struct_000058_spg14_relaxed.cif,-2.4232981,LuNiO3_gen_output8_spg_14_14_struct_000058_spg14,4.0,1.6733200530681511
CrystalFormer-alex20,formula_LiTm4Pd3_gen_output0_spg_25_25_struct_000025_spg25_relaxed.cif,-0.00011843443,-0.0894554227383752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTm4Pd3_gen_output0_spg_25_25_struct_000025_spg25_relaxed.cif,-0.7373421,LiTm4Pd3_gen_output0_spg_25_25_struct_000025_spg25,7.875,0.9270248108869579
CrystalFormer-alex20,formula_LiGa(HgO2)2_gen_output0_spg_74_74_struct_000060_spg74_relaxed.cif,0.99723566,-5.161667033088842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa(HgO2)2_gen_output0_spg_74_74_struct_000060_spg74_relaxed.cif,-1.4026221,LiGa(HgO2)2_gen_output0_spg_74_74_struct_000060_spg74,3.0,1.5811388300841898
CrystalFormer-alex20,formula_LiFeCuNi(OF)4_gen_output0_spg_7_7_struct_000096_spg7_relaxed.cif,0.9989414,-1.6757366830664615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiFeCuNi(OF)4_gen_output0_spg_7_7_struct_000096_spg7_relaxed.cif,-1.7523886,LiFeCuNi(OF)4_gen_output0_spg_7_7_struct_000096_spg7,2.6666666666666665,1.1785113019775793
CrystalFormer-alex20,formula_LiInPbO4_gen_output1_spg_74_74_struct_000023_spg74_relaxed.cif,1.0040716,-1.366601519232615e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiInPbO4_gen_output1_spg_74_74_struct_000023_spg74_relaxed.cif,-1.80594,LiInPbO4_gen_output1_spg_74_74_struct_000023_spg74,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_LiGaHg5_gen_output1_spg_82_82_struct_000092_spg82_relaxed.cif,-0.0013139658,-0.4350720669577768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaHg5_gen_output1_spg_82_82_struct_000092_spg82_relaxed.cif,-0.022237822,LiGaHg5_gen_output1_spg_82_82_struct_000092_spg82,4.571428571428571,4.746642207381756
CrystalFormer-alex20,formula_LiWO3_gen_output2_spg_227_227_struct_000073_spg227_relaxed.cif,1.0063784,-9.28476685561396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiWO3_gen_output2_spg_227_227_struct_000073_spg227_relaxed.cif,-2.2068503,LiWO3_gen_output2_spg_227_227_struct_000073_spg227,3.6,1.9595917942265428
CrystalFormer-alex20,formula_LiGaSnIr_gen_output2_spg_160_160_struct_000089_spg160_relaxed.cif,0.0015509799,-1.0349092261371011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaSnIr_gen_output2_spg_160_160_struct_000089_spg160_relaxed.cif,-0.4366142,LiGaSnIr_gen_output2_spg_160_160_struct_000089_spg160,5.5,1.6583123951777
CrystalFormer-alex20,formula_LiYNp2S5_gen_output1_spg_36_36_struct_000021_spg36_relaxed.cif,0.0025604032,-1.3043687537588454e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiYNp2S5_gen_output1_spg_36_36_struct_000021_spg36_relaxed.cif,-1.9585168,LiYNp2S5_gen_output1_spg_36_36_struct_000021_spg36,4.111111111111111,2.643417167415626
CrystalFormer-alex20,formula_LiMg3Hg2_gen_output0_spg_15_15_struct_000166_spg15_relaxed.cif,-0.0014589168,-1.9147691701347096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg3Hg2_gen_output0_spg_15_15_struct_000166_spg15_relaxed.cif,-0.23965421,LiMg3Hg2_gen_output0_spg_15_15_struct_000166_spg15,6.0,2.516611478423583
CrystalFormer-alex20,formula_Mg(ZnS2)2_gen_output0_spg_111_111_struct_000010_spg111_relaxed.cif,0.999899,-5.10503679022155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(ZnS2)2_gen_output0_spg_111_111_struct_000010_spg111_relaxed.cif,-1.1120025,Mg(ZnS2)2_gen_output0_spg_111_111_struct_000010_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_LiMgI2_gen_output1_spg_122_122_struct_000015_spg122_relaxed.cif,0.99848187,-1.4271402546899856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgI2_gen_output1_spg_122_122_struct_000015_spg122_relaxed.cif,-1.053907,LiMgI2_gen_output1_spg_122_122_struct_000015_spg122,3.0,1.0
CrystalFormer-alex20,formula_LiTlSn_gen_output0_spg_131_131_struct_000044_spg131_relaxed.cif,0.0024993792,-2.133167365468704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlSn_gen_output0_spg_131_131_struct_000044_spg131_relaxed.cif,-0.24067001,LiTlSn_gen_output0_spg_131_131_struct_000044_spg131,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_LiPbAuSe2_gen_output0_spg_13_13_struct_000149_spg13_relaxed.cif,0.9943,-0.3078785839913815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPbAuSe2_gen_output0_spg_13_13_struct_000149_spg13_relaxed.cif,-0.794526,LiPbAuSe2_gen_output0_spg_13_13_struct_000149_spg13,2.8,1.9390719429665317
CrystalFormer-alex20,formula_LiPa(TlSn)2_gen_output0_spg_26_26_struct_000066_spg26_relaxed.cif,-6.8590045e-05,-0.2484499260921236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPa(TlSn)2_gen_output0_spg_26_26_struct_000066_spg26_relaxed.cif,-0.23388651,LiPa(TlSn)2_gen_output0_spg_26_26_struct_000066_spg26,5.333333333333333,3.590109871423003
CrystalFormer-alex20,formula_LiTm(SbRh)2_gen_output3_spg_164_164_struct_000074_spg164_relaxed.cif,-0.0017730892,-1.0326728697024188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTm(SbRh)2_gen_output3_spg_164_164_struct_000074_spg164_relaxed.cif,-0.85108876,LiTm(SbRh)2_gen_output3_spg_164_164_struct_000074_spg164,7.333333333333333,4.714045207910317
CrystalFormer-alex20,formula_LiNdTeO_gen_output4_spg_129_129_struct_000037_spg129_relaxed.cif,-0.00080493465,-1.0688846925672345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNdTeO_gen_output4_spg_129_129_struct_000037_spg129_relaxed.cif,-2.4270368,LiNdTeO_gen_output4_spg_129_129_struct_000037_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_Mg(TePd)2_gen_output0_spg_142_142_struct_000002_spg142_relaxed.cif,-0.00019632652,-0.3296864821304784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(TePd)2_gen_output0_spg_142_142_struct_000002_spg142_relaxed.cif,-0.6191423,Mg(TePd)2_gen_output0_spg_142_142_struct_000002_spg142,5.2,0.39999999999999997
CrystalFormer-alex20,formula_LiRh_gen_output1_spg_221_221_struct_000060_spg221_relaxed.cif,-0.00087431446,-2.1730383752773417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiRh_gen_output1_spg_221_221_struct_000060_spg221_relaxed.cif,-0.025384247,LiRh_gen_output1_spg_221_221_struct_000060_spg221,8.0,0.0
CrystalFormer-alex20,formula_LiMn3Tl4F12_gen_output1_spg_229_229_struct_000006_spg229_relaxed.cif,0.99900866,-3.9940195246798544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn3Tl4F12_gen_output1_spg_229_229_struct_000006_spg229_relaxed.cif,-2.5979981,LiMn3Tl4F12_gen_output1_spg_229_229_struct_000006_spg229,4.8,3.919183588453085
CrystalFormer-alex20,formula_LiPbI2_gen_output0_spg_122_122_struct_000267_spg122_relaxed.cif,0.9975903,-0.94124474617361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPbI2_gen_output0_spg_122_122_struct_000267_spg122_relaxed.cif,-1.0235703,LiPbI2_gen_output0_spg_122_122_struct_000267_spg122,3.0,1.0
CrystalFormer-alex20,formula_Lu4As3_gen_output1_spg_220_220_struct_000066_spg220_relaxed.cif,-0.002313152,-2.332591507643635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Lu4As3_gen_output1_spg_220_220_struct_000066_spg220_relaxed.cif,-1.2838935,Lu4As3_gen_output1_spg_220_220_struct_000066_spg220,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_LiSiNiO7_gen_output0_spg_173_173_struct_000025_spg173_relaxed.cif,0.99755013,-14.105587416947856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiNiO7_gen_output0_spg_173_173_struct_000025_spg173_relaxed.cif,-1.1510605,LiSiNiO7_gen_output0_spg_173_173_struct_000025_spg173,2.1,0.8306623862918074
CrystalFormer-alex20,formula_LiYHoOs_gen_output4_spg_216_216_struct_000035_spg216_relaxed.cif,-0.00081998855,-1.104722533804832e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiYHoOs_gen_output4_spg_216_216_struct_000035_spg216_relaxed.cif,-0.21764615,LiYHoOs_gen_output4_spg_216_216_struct_000035_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiSnI3_gen_output0_spg_161_161_struct_000051_spg161_relaxed.cif,0.9990709,-0.0889717142683292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSnI3_gen_output0_spg_161_161_struct_000051_spg161_relaxed.cif,-0.7790239,LiSnI3_gen_output0_spg_161_161_struct_000051_spg161,4.2,1.4696938456699067
CrystalFormer-alex20,formula_LiY2PbO6_gen_output0_spg_146_146_struct_000149_spg146_relaxed.cif,0.9919908,-0.0510952675953616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiY2PbO6_gen_output0_spg_146_146_struct_000149_spg146_relaxed.cif,-2.7210627,LiY2PbO6_gen_output0_spg_146_146_struct_000149_spg146,4.2,1.2489995996796794
CrystalFormer-alex20,formula_LiTl(TeSe2)2_gen_output1_spg_121_121_struct_000029_spg121_relaxed.cif,0.9957596,-2.738962908898618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTl(TeSe2)2_gen_output1_spg_121_121_struct_000029_spg121_relaxed.cif,-0.66486573,LiTl(TeSe2)2_gen_output1_spg_121_121_struct_000029_spg121,4.0,1.5811388300841898
CrystalFormer-alex20,formula_LiTm2Be2Pd5_gen_output1_spg_127_127_struct_000007_spg127_relaxed.cif,-0.00091745704,-2.1019959136520965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTm2Be2Pd5_gen_output1_spg_127_127_struct_000007_spg127_relaxed.cif,-0.7818103,LiTm2Be2Pd5_gen_output1_spg_127_127_struct_000007_spg127,4.2,2.039607805437114
CrystalFormer-alex20,formula_Mg(InTe2)2_gen_output0_spg_141_141_struct_000086_spg141_relaxed.cif,0.0075976104,-1.458353470651544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(InTe2)2_gen_output0_spg_141_141_struct_000086_spg141_relaxed.cif,-0.35087442,Mg(InTe2)2_gen_output0_spg_141_141_struct_000086_spg141,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_LiSe_gen_output0_spg_20_20_struct_000010_spg20_relaxed.cif,-0.0011071078,-3.92224428213842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSe_gen_output0_spg_20_20_struct_000010_spg20_relaxed.cif,-1.0621855,LiSe_gen_output0_spg_20_20_struct_000010_spg20,5.0,0.0
CrystalFormer-alex20,formula_LiTl2SnSe4_gen_output1_spg_121_121_struct_000025_spg121_relaxed.cif,0.9971864,-0.0882128167644504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTl2SnSe4_gen_output1_spg_121_121_struct_000025_spg121_relaxed.cif,-0.4922878,LiTl2SnSe4_gen_output1_spg_121_121_struct_000025_spg121,3.0,1.0
CrystalFormer-alex20,formula_LiTlI4_gen_output0_spg_82_82_struct_000055_spg82_relaxed.cif,0.99582994,-0.0595728284111544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlI4_gen_output0_spg_82_82_struct_000055_spg82_relaxed.cif,-0.7670895,LiTlI4_gen_output0_spg_82_82_struct_000055_spg82,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_LiNi2O7_gen_output0_spg_18_18_struct_000005_spg18_relaxed.cif,0.9997475,-1.8577711994330048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi2O7_gen_output0_spg_18_18_struct_000005_spg18_relaxed.cif,-0.5129777,LiNi2O7_gen_output0_spg_18_18_struct_000005_spg18,2.0,1.3416407864998738
CrystalFormer-alex20,formula_Lu(NiGe)2_gen_output4_spg_129_129_struct_000012_spg129_relaxed.cif,-0.0005749613,-1.2886642358752345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Lu(NiGe)2_gen_output4_spg_129_129_struct_000012_spg129_relaxed.cif,-0.66527975,Lu(NiGe)2_gen_output4_spg_129_129_struct_000012_spg129,6.8,4.621688003316537
CrystalFormer-alex20,formula_LiZnHS4_gen_output0_spg_4_4_struct_000084_spg4_relaxed.cif,0.999622,-0.3673249874557587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZnHS4_gen_output0_spg_4_4_struct_000084_spg4_relaxed.cif,-0.8319484,LiZnHS4_gen_output0_spg_4_4_struct_000084_spg4,1.8571428571428572,1.3552618543578767
CrystalFormer-alex20,formula_LiS2_gen_output0_spg_156_156_struct_000163_spg156_relaxed.cif,0.0003589876,-5.215127119165138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiS2_gen_output0_spg_156_156_struct_000163_spg156_relaxed.cif,-1.0278566,LiS2_gen_output0_spg_156_156_struct_000163_spg156,6.0,0.0
CrystalFormer-alex20,formula_LiMgCl3_gen_output0_spg_146_146_struct_000061_spg146_relaxed.cif,0.9983932,-0.0338527534598383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgCl3_gen_output0_spg_146_146_struct_000061_spg146_relaxed.cif,-2.163711,LiMgCl3_gen_output0_spg_146_146_struct_000061_spg146,4.8,0.9797958971132713
CrystalFormer-alex20,formula_LiHg2O3_gen_output1_spg_36_36_struct_000077_spg36_relaxed.cif,1.0029855,-1.6866193969567618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHg2O3_gen_output1_spg_36_36_struct_000077_spg36_relaxed.cif,-1.0045232,LiHg2O3_gen_output1_spg_36_36_struct_000077_spg36,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_LiCu2GeSbW(AuS6)2_gen_output0_spg_3_3_struct_000069_spg3_relaxed.cif,0.9992193,-1.4493097886685655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu2GeSbW(AuS6)2_gen_output0_spg_3_3_struct_000069_spg3_relaxed.cif,-0.6114063,LiCu2GeSbW(AuS6)2_gen_output0_spg_3_3_struct_000069_spg3,2.1,0.8888194417315589
CrystalFormer-alex20,formula_LiLaTaWO4_gen_output1_spg_7_7_struct_000039_spg7_relaxed.cif,1.0009522,-0.06258164481911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaTaWO4_gen_output1_spg_7_7_struct_000039_spg7_relaxed.cif,-2.162514,LiLaTaWO4_gen_output1_spg_7_7_struct_000039_spg7,2.5,0.8660254037844386
CrystalFormer-alex20,formula_LiCu2SiSe4_gen_output1_spg_121_121_struct_000005_spg121_relaxed.cif,0.9964025,-0.0028674178128105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu2SiSe4_gen_output1_spg_121_121_struct_000005_spg121_relaxed.cif,-0.752434,LiCu2SiSe4_gen_output1_spg_121_121_struct_000005_spg121,3.5,0.5
CrystalFormer-alex20,formula_LiLa3PtRh_gen_output4_spg_11_11_struct_000010_spg11_relaxed.cif,-0.00039115176,-0.4036586848092114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLa3PtRh_gen_output4_spg_11_11_struct_000010_spg11_relaxed.cif,-0.6872436,LiLa3PtRh_gen_output4_spg_11_11_struct_000010_spg11,5.5,1.2583057392117916
CrystalFormer-alex20,formula_LiV2FeO5F_gen_output6_spg_1_1_struct_000008_spg1_relaxed.cif,1.0000334,-0.4664030072516066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiV2FeO5F_gen_output6_spg_1_1_struct_000008_spg1_relaxed.cif,-2.380608,LiV2FeO5F_gen_output6_spg_1_1_struct_000008_spg1,2.6,1.2
CrystalFormer-alex20,formula_Mg(ZnOs)2_gen_output3_spg_127_127_struct_000054_spg127_relaxed.cif,-0.0017520115,-2.9684229323759403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(ZnOs)2_gen_output3_spg_127_127_struct_000054_spg127_relaxed.cif,0.19528195,Mg(ZnOs)2_gen_output3_spg_127_127_struct_000054_spg127,8.8,1.469693845669907
CrystalFormer-alex20,formula_LiNi2F8_gen_output0_spg_97_97_struct_000020_spg97_relaxed.cif,1.0005242,-3.6938007965085977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi2F8_gen_output0_spg_97_97_struct_000020_spg97_relaxed.cif,-1.808521,LiNi2F8_gen_output0_spg_97_97_struct_000020_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_LiWS3_gen_output0_spg_162_162_struct_000106_spg162_relaxed.cif,0.9982195,-1.0566882753902213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiWS3_gen_output0_spg_162_162_struct_000106_spg162_relaxed.cif,-1.0755657,LiWS3_gen_output0_spg_162_162_struct_000106_spg162,2.4,1.9595917942265424
CrystalFormer-alex20,formula_LiYbZnCdO4_gen_output0_spg_82_82_struct_000079_spg82_relaxed.cif,0.88988566,-0.2858166633406773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiYbZnCdO4_gen_output0_spg_82_82_struct_000079_spg82_relaxed.cif,-2.1750944,LiYbZnCdO4_gen_output0_spg_82_82_struct_000079_spg82,3.0,1.0
CrystalFormer-alex20,formula_LiMg5_gen_output0_spg_5_5_struct_000038_spg5_relaxed.cif,-0.00023681298,-1.2176444495960397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg5_gen_output0_spg_5_5_struct_000038_spg5_relaxed.cif,-0.008584067,LiMg5_gen_output0_spg_5_5_struct_000038_spg5,8.0,0.0
CrystalFormer-alex20,formula_LiLa2ScSe4_gen_output0_spg_42_42_struct_000003_spg42_relaxed.cif,0.99964297,-1.7773313250755124e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLa2ScSe4_gen_output0_spg_42_42_struct_000003_spg42_relaxed.cif,-2.0127366,LiLa2ScSe4_gen_output0_spg_42_42_struct_000003_spg42,5.75,0.4330127018922193
CrystalFormer-alex20,formula_LiSm2MnSe5_gen_output0_spg_36_36_struct_000031_spg36_relaxed.cif,0.9985969,-0.1176192010133615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSm2MnSe5_gen_output0_spg_36_36_struct_000031_spg36_relaxed.cif,-1.4512945,LiSm2MnSe5_gen_output0_spg_36_36_struct_000031_spg36,3.888888888888889,2.3778816176702997
CrystalFormer-alex20,formula_LiCeTl_gen_output2_spg_156_156_struct_000063_spg156_relaxed.cif,-0.00015401095,-1.2230276565853406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCeTl_gen_output2_spg_156_156_struct_000063_spg156_relaxed.cif,-0.14159366,LiCeTl_gen_output2_spg_156_156_struct_000063_spg156,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_LiYNi4_gen_output4_spg_216_216_struct_000002_spg216_relaxed.cif,-0.0013393499,-3.219799410437142e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiYNi4_gen_output4_spg_216_216_struct_000002_spg216_relaxed.cif,-0.32200286,LiYNi4_gen_output4_spg_216_216_struct_000002_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_LiVBH_gen_output0_spg_100_100_struct_000021_spg100_relaxed.cif,-0.00092081726,-27.643225456834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiVBH_gen_output0_spg_100_100_struct_000021_spg100_relaxed.cif,0.4615349,LiVBH_gen_output0_spg_100_100_struct_000021_spg100,1.5,0.5
CrystalFormer-alex20,formula_LiZn5In2_gen_output0_spg_69_69_struct_000061_spg69_relaxed.cif,-0.0020086467,-1.0451296576642113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZn5In2_gen_output0_spg_69_69_struct_000061_spg69_relaxed.cif,-0.09036009,LiZn5In2_gen_output0_spg_69_69_struct_000061_spg69,9.75,0.82915619758885
CrystalFormer-alex20,formula_Mg(ScSe2)2_gen_output2_spg_227_227_struct_000000_spg227_relaxed.cif,0.9994246,6.7359230338882804e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(ScSe2)2_gen_output2_spg_227_227_struct_000000_spg227_relaxed.cif,-1.5366396,Mg(ScSe2)2_gen_output2_spg_227_227_struct_000000_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_LiPm2Cu3Ge4_gen_output1_spg_115_115_struct_000001_spg115_relaxed.cif,0.00022967905,-0.0454478474613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPm2Cu3Ge4_gen_output1_spg_115_115_struct_000001_spg115_relaxed.cif,-0.53166217,LiPm2Cu3Ge4_gen_output1_spg_115_115_struct_000001_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_LiPd2_gen_output13_spg_62_62_struct_000072_spg62_relaxed.cif,-0.0011384785,-1.2575806864132045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd2_gen_output13_spg_62_62_struct_000072_spg62_relaxed.cif,-0.35814297,LiPd2_gen_output13_spg_62_62_struct_000072_spg62,12.0,0.0
CrystalFormer-alex20,formula_LiPr2Ru_gen_output58_spg_225_225_struct_000027_spg225_relaxed.cif,-0.0013765544,-1.963415001658676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPr2Ru_gen_output58_spg_225_225_struct_000027_spg225_relaxed.cif,-0.057169124,LiPr2Ru_gen_output58_spg_225_225_struct_000027_spg225,8.0,0.0
CrystalFormer-alex20,formula_LiMg3_gen_output1_spg_25_25_struct_000039_spg25_relaxed.cif,-0.0006946996,-1.983965896307925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg3_gen_output1_spg_25_25_struct_000039_spg25_relaxed.cif,-0.0178843,LiMg3_gen_output1_spg_25_25_struct_000039_spg25,12.0,0.0
CrystalFormer-alex20,formula_LiNi2Pt5_gen_output0_spg_55_55_struct_000022_spg55_relaxed.cif,-0.0015892796,2.3017074254840616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi2Pt5_gen_output0_spg_55_55_struct_000022_spg55_relaxed.cif,-0.23036495,LiNi2Pt5_gen_output0_spg_55_55_struct_000022_spg55,12.0,0.0
CrystalFormer-alex20,formula_LiPrGa_gen_output4_spg_187_187_struct_000049_spg187_relaxed.cif,-0.0022487491,-2.532582131674992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPrGa_gen_output4_spg_187_187_struct_000049_spg187_relaxed.cif,-0.4085158,LiPrGa_gen_output4_spg_187_187_struct_000049_spg187,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_LiSm(CuGe)2_gen_output5_spg_164_164_struct_000029_spg164_relaxed.cif,0.00022561476,-6.354581041654729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSm(CuGe)2_gen_output5_spg_164_164_struct_000029_spg164_relaxed.cif,-0.5013175,LiSm(CuGe)2_gen_output5_spg_164_164_struct_000029_spg164,8.0,3.7859388972001824
CrystalFormer-alex20,formula_LiFeNiO3_gen_output0_spg_53_53_struct_000009_spg53_relaxed.cif,0.99974597,-3.2453947822353872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiFeNiO3_gen_output0_spg_53_53_struct_000009_spg53_relaxed.cif,-0.549237,LiFeNiO3_gen_output0_spg_53_53_struct_000009_spg53,2.1666666666666665,1.0671873729054748
CrystalFormer-alex20,formula_Mg(AlTe2)2_gen_output0_spg_111_111_struct_000001_spg111_relaxed.cif,1.0008587,5.32407254107706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(AlTe2)2_gen_output0_spg_111_111_struct_000001_spg111_relaxed.cif,-0.51508766,Mg(AlTe2)2_gen_output0_spg_111_111_struct_000001_spg111,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_LiP2RuO6_gen_output5_spg_15_15_struct_000045_spg15_relaxed.cif,0.99892163,-2.6220586882413666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiP2RuO6_gen_output5_spg_15_15_struct_000045_spg15_relaxed.cif,-2.2756295,LiP2RuO6_gen_output5_spg_15_15_struct_000045_spg15,1.8,0.7483314773547883
CrystalFormer-alex20,formula_LiTm5Tl8_gen_output1_spg_82_82_struct_000024_spg82_relaxed.cif,-0.00081548095,-0.3446998788951326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTm5Tl8_gen_output1_spg_82_82_struct_000024_spg82_relaxed.cif,-0.26692137,LiTm5Tl8_gen_output1_spg_82_82_struct_000024_spg82,7.714285714285714,0.45175395145262565
CrystalFormer-alex20,formula_LuAsRh_gen_output0_spg_187_187_struct_000064_spg187_relaxed.cif,-0.0010649338,-6.268800863728361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LuAsRh_gen_output0_spg_187_187_struct_000064_spg187_relaxed.cif,-1.1467273,LuAsRh_gen_output0_spg_187_187_struct_000064_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_LiNiI4_gen_output0_spg_215_215_struct_000027_spg215_relaxed.cif,0.9986558,-0.8972510014726239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNiI4_gen_output0_spg_215_215_struct_000027_spg215_relaxed.cif,-0.63893205,LiNiI4_gen_output0_spg_215_215_struct_000027_spg215,2.0,1.4142135623730951
CrystalFormer-alex20,formula_LiMg2Pd_gen_output5_spg_225_225_struct_000036_spg225_relaxed.cif,-0.00050227717,8.60905453997459e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2Pd_gen_output5_spg_225_225_struct_000036_spg225_relaxed.cif,-0.42811152,LiMg2Pd_gen_output5_spg_225_225_struct_000036_spg225,8.0,0.0
CrystalFormer-alex20,formula_LiTlI2_gen_output0_spg_122_122_struct_000027_spg122_relaxed.cif,0.9972216,-0.0407876947030067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlI2_gen_output0_spg_122_122_struct_000027_spg122_relaxed.cif,-0.9463028,LiTlI2_gen_output0_spg_122_122_struct_000027_spg122,3.0,1.0
CrystalFormer-alex20,formula_LiScMo_gen_output6_spg_129_129_struct_000046_spg129_relaxed.cif,-0.001706779,-6.790714224455527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiScMo_gen_output6_spg_129_129_struct_000046_spg129_relaxed.cif,-0.03604713,LiScMo_gen_output6_spg_129_129_struct_000046_spg129,7.0,1.4142135623730951
CrystalFormer-alex20,formula_LiPtCl4_gen_output0_spg_112_112_struct_000000_spg112_relaxed.cif,1.0006689,-1.7621489142996922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPtCl4_gen_output0_spg_112_112_struct_000000_spg112_relaxed.cif,-1.2275271,LiPtCl4_gen_output0_spg_112_112_struct_000000_spg112,2.0,1.4142135623730951
CrystalFormer-alex20,formula_LiNiRh_gen_output4_spg_8_8_struct_000008_spg8_relaxed.cif,-0.0013415962,-0.0971250502391191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNiRh_gen_output4_spg_8_8_struct_000008_spg8_relaxed.cif,-0.13207941,LiNiRh_gen_output4_spg_8_8_struct_000008_spg8,11.666666666666666,0.74535599249993
CrystalFormer-alex20,formula_LiNi3_gen_output0_spg_59_59_struct_000043_spg59_relaxed.cif,-0.00056758896,-1.864469467629602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi3_gen_output0_spg_59_59_struct_000043_spg59_relaxed.cif,-0.021975085,LiNi3_gen_output0_spg_59_59_struct_000043_spg59,12.0,0.0
CrystalFormer-alex20,formula_LiPdPt_gen_output0_spg_9_9_struct_000006_spg9_relaxed.cif,-0.0031396523,-1.21067291306096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPdPt_gen_output0_spg_9_9_struct_000006_spg9_relaxed.cif,-0.42234826,LiPdPt_gen_output0_spg_9_9_struct_000006_spg9,12.0,0.0
CrystalFormer-alex20,formula_Mg12AgHg3_gen_output6_spg_123_123_struct_000017_spg123_relaxed.cif,-0.00047986954,9.887102506927213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg12AgHg3_gen_output6_spg_123_123_struct_000017_spg123_relaxed.cif,-0.1698384,Mg12AgHg3_gen_output6_spg_123_123_struct_000017_spg123,12.0,0.0
CrystalFormer-alex20,formula_LiMn2Ni(PO3)2_gen_output9_spg_2_2_struct_000036_spg2_relaxed.cif,0.9996513,-1.548496835710769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn2Ni(PO3)2_gen_output9_spg_2_2_struct_000036_spg2_relaxed.cif,-1.9854529,LiMn2Ni(PO3)2_gen_output9_spg_2_2_struct_000036_spg2,2.3333333333333335,1.3743685418725535
CrystalFormer-alex20,formula_LiTl9Pd4_gen_output0_spg_174_174_struct_000015_spg174_relaxed.cif,-0.0016400293,-5.388989751665277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTl9Pd4_gen_output0_spg_174_174_struct_000015_spg174_relaxed.cif,-0.07356933,LiTl9Pd4_gen_output0_spg_174_174_struct_000015_spg174,3.857142857142857,1.505093393264677
CrystalFormer-alex20,formula_LiNO4_gen_output1_spg_9_9_struct_000027_spg9_relaxed.cif,0.9959922,-0.1845070065924675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNO4_gen_output1_spg_9_9_struct_000027_spg9_relaxed.cif,-1.080576,LiNO4_gen_output1_spg_9_9_struct_000027_spg9,1.5,0.7637626158259734
CrystalFormer-alex20,formula_LiMnCrNiO8_gen_output0_spg_22_22_struct_000004_spg22_relaxed.cif,1.0023687,-13.532640662917345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMnCrNiO8_gen_output0_spg_22_22_struct_000004_spg22_relaxed.cif,-1.2101349,LiMnCrNiO8_gen_output0_spg_22_22_struct_000004_spg22,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_LiHoEr_gen_output0_spg_107_107_struct_000214_spg107_relaxed.cif,-0.0026006252,8.131296527758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHoEr_gen_output0_spg_107_107_struct_000214_spg107_relaxed.cif,0.15482643,LiHoEr_gen_output0_spg_107_107_struct_000214_spg107,8.0,0.0
CrystalFormer-alex20,formula_LiSn4Pt_gen_output3_spg_140_140_struct_000052_spg140_relaxed.cif,0.0014847182,-1.0580082374993857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSn4Pt_gen_output3_spg_140_140_struct_000052_spg140_relaxed.cif,-0.37912816,LiSn4Pt_gen_output3_spg_140_140_struct_000052_spg140,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_LiRh2W_gen_output39_spg_225_225_struct_000050_spg225_relaxed.cif,-0.000868991,-2.36684848492019e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiRh2W_gen_output39_spg_225_225_struct_000050_spg225_relaxed.cif,-0.2544369,LiRh2W_gen_output39_spg_225_225_struct_000050_spg225,8.0,0.0
CrystalFormer-alex20,formula_LiMgAl_gen_output2_spg_187_187_struct_000077_spg187_relaxed.cif,-0.0011906885,-3.8631128277947657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgAl_gen_output2_spg_187_187_struct_000077_spg187_relaxed.cif,-0.076283656,LiMgAl_gen_output2_spg_187_187_struct_000077_spg187,8.0,4.242640687119285
CrystalFormer-alex20,formula_LiTiCuWO6_gen_output0_spg_7_7_struct_000007_spg7_relaxed.cif,1.0010954,-0.171643078312204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTiCuWO6_gen_output0_spg_7_7_struct_000007_spg7_relaxed.cif,-2.3479018,LiTiCuWO6_gen_output0_spg_7_7_struct_000007_spg7,2.1,0.7000000000000001
CrystalFormer-alex20,formula_LiTm4Si_gen_output0_spg_97_97_struct_000019_spg97_relaxed.cif,0.0022770092,-0.1330892240375714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTm4Si_gen_output0_spg_97_97_struct_000019_spg97_relaxed.cif,-0.26376903,LiTm4Si_gen_output0_spg_97_97_struct_000019_spg97,8.0,1.4142135623730951
CrystalFormer-alex20,formula_LiPr3Nd3Te8_gen_output2_spg_166_166_struct_000030_spg166_relaxed.cif,0.06890939,-1.006563239522521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPr3Nd3Te8_gen_output2_spg_166_166_struct_000030_spg166_relaxed.cif,-1.6665057,LiPr3Nd3Te8_gen_output2_spg_166_166_struct_000030_spg166,5.6,0.48989794855663565
CrystalFormer-alex20,formula_LiSi_gen_output0_spg_213_213_struct_000001_spg213_relaxed.cif,6.251037e-06,-3.532656692946204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSi_gen_output0_spg_213_213_struct_000001_spg213_relaxed.cif,-0.016806155,LiSi_gen_output0_spg_213_213_struct_000001_spg213,8.0,0.0
CrystalFormer-alex20,formula_LiGa3Ir_gen_output0_spg_46_46_struct_000057_spg46_relaxed.cif,-0.0019771606,-0.4177042304222132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa3Ir_gen_output0_spg_46_46_struct_000057_spg46_relaxed.cif,-0.46268252,LiGa3Ir_gen_output0_spg_46_46_struct_000057_spg46,5.2,1.4696938456699071
CrystalFormer-alex20,formula_LiZn3Pd2_gen_output0_spg_191_191_struct_000068_spg191_relaxed.cif,-0.0006336756,-0.8195584082408871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZn3Pd2_gen_output0_spg_191_191_struct_000068_spg191_relaxed.cif,-0.43181586,LiZn3Pd2_gen_output0_spg_191_191_struct_000068_spg191,7.0,1.0
CrystalFormer-alex20,formula_Mg(Zn2In3)2_gen_output1_spg_121_121_struct_000043_spg121_relaxed.cif,-0.0020133108,-1.1831737620486305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(Zn2In3)2_gen_output1_spg_121_121_struct_000043_spg121_relaxed.cif,-0.01588276,Mg(Zn2In3)2_gen_output1_spg_121_121_struct_000043_spg121,5.818181818181818,4.260136186858175
CrystalFormer-alex20,formula_LiHoZnIn_gen_output4_spg_216_216_struct_000045_spg216_relaxed.cif,-0.0023565032,-1.368938584409009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHoZnIn_gen_output4_spg_216_216_struct_000045_spg216_relaxed.cif,-0.36421216,LiHoZnIn_gen_output4_spg_216_216_struct_000045_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiGa4Si_gen_output0_spg_132_132_struct_000027_spg132_relaxed.cif,-0.00029318407,-3.075403207192436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa4Si_gen_output0_spg_132_132_struct_000027_spg132_relaxed.cif,-0.07455427,LiGa4Si_gen_output0_spg_132_132_struct_000027_spg132,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_LiLaSc2_gen_output2_spg_6_6_struct_000001_spg6_relaxed.cif,-0.0022438765,-0.9490251231675804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaSc2_gen_output2_spg_6_6_struct_000001_spg6_relaxed.cif,0.13178852,LiLaSc2_gen_output2_spg_6_6_struct_000001_spg6,9.0,3.3166247903554
CrystalFormer-alex20,formula_LiV2Co2WO12F_gen_output0_spg_1_1_struct_000262_spg1_relaxed.cif,0.99987924,-0.8603252033444302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiV2Co2WO12F_gen_output0_spg_1_1_struct_000262_spg1_relaxed.cif,-1.8013657,LiV2Co2WO12F_gen_output0_spg_1_1_struct_000262_spg1,2.1578947368421053,1.0888505718724844
CrystalFormer-alex20,formula_LiSmHoPd_gen_output2_spg_216_216_struct_000024_spg216_relaxed.cif,-0.0007268712,-1.979441993254162e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSmHoPd_gen_output2_spg_216_216_struct_000024_spg216_relaxed.cif,-0.43732324,LiSmHoPd_gen_output2_spg_216_216_struct_000024_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiSn3Pd5_gen_output2_spg_193_193_struct_000065_spg193_relaxed.cif,0.0008792132,-0.5267297234675107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSn3Pd5_gen_output2_spg_193_193_struct_000065_spg193_relaxed.cif,-0.5863161,LiSn3Pd5_gen_output2_spg_193_193_struct_000065_spg193,8.0,3.366501646120693
CrystalFormer-alex20,formula_LiMg3Hg_gen_output0_spg_7_7_struct_000037_spg7_relaxed.cif,-0.0022776425,-3.0001936999987224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg3Hg_gen_output0_spg_7_7_struct_000037_spg7_relaxed.cif,-0.20167176,LiMg3Hg_gen_output0_spg_7_7_struct_000037_spg7,8.0,2.0
CrystalFormer-alex20,formula_LiTeSe2_gen_output2_spg_4_4_struct_000010_spg4_relaxed.cif,0.99506915,-0.6600053714407526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTeSe2_gen_output2_spg_4_4_struct_000010_spg4_relaxed.cif,-0.9170356,LiTeSe2_gen_output2_spg_4_4_struct_000010_spg4,2.75,0.82915619758885
CrystalFormer-alex20,formula_LiCu2Si_gen_output1_spg_139_139_struct_000091_spg139_relaxed.cif,-0.0003411658,-1.2537230391308008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu2Si_gen_output1_spg_139_139_struct_000091_spg139_relaxed.cif,-0.21880496,LiCu2Si_gen_output1_spg_139_139_struct_000091_spg139,8.0,0.0
CrystalFormer-alex20,formula_LiMgAl4_gen_output4_spg_216_216_struct_000010_spg216_relaxed.cif,5.763024e-05,-2.479793620845408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgAl4_gen_output4_spg_216_216_struct_000010_spg216_relaxed.cif,-0.09093693,LiMgAl4_gen_output4_spg_216_216_struct_000010_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_LiSm2RhO6_gen_output4_spg_14_14_struct_000013_spg14_relaxed.cif,0.99740076,-1.5536097227652776e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSm2RhO6_gen_output4_spg_14_14_struct_000013_spg14_relaxed.cif,-2.7270293,LiSm2RhO6_gen_output4_spg_14_14_struct_000013_spg14,3.6,1.9595917942265426
CrystalFormer-alex20,formula_LiHgTe2_gen_output0_spg_122_122_struct_000240_spg122_relaxed.cif,0.9970566,-0.4524724271212722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHgTe2_gen_output0_spg_122_122_struct_000240_spg122_relaxed.cif,-0.65256596,LiHgTe2_gen_output0_spg_122_122_struct_000240_spg122,4.0,0.0
CrystalFormer-alex20,formula_LiSiCl4_gen_output0_spg_112_112_struct_000007_spg112_relaxed.cif,1.0015578,-2.9304206390866026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiCl4_gen_output0_spg_112_112_struct_000007_spg112_relaxed.cif,-1.747091,LiSiCl4_gen_output0_spg_112_112_struct_000007_spg112,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_LiSnPtRh_gen_output0_spg_216_216_struct_000061_spg216_relaxed.cif,-0.0006858818,-0.127682285697769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSnPtRh_gen_output0_spg_216_216_struct_000061_spg216_relaxed.cif,-0.55935,LiSnPtRh_gen_output0_spg_216_216_struct_000061_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiTlZnInHS5_gen_output1_spg_7_7_struct_000060_spg7_relaxed.cif,0.9982797,-0.3200034245850048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlZnInHS5_gen_output1_spg_7_7_struct_000060_spg7_relaxed.cif,-0.79135454,LiTlZnInHS5_gen_output1_spg_7_7_struct_000060_spg7,2.1,1.2206555615733703
CrystalFormer-alex20,formula_LiTb(Nd2Y)2_gen_output0_spg_47_47_struct_000080_spg47_relaxed.cif,-0.0012167357,-6.281802093553404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTb(Nd2Y)2_gen_output0_spg_47_47_struct_000080_spg47_relaxed.cif,0.033666626,LiTb(Nd2Y)2_gen_output0_spg_47_47_struct_000080_spg47,12.0,0.0
CrystalFormer-alex20,formula_LiIn2Pb_gen_output0_spg_47_47_struct_000091_spg47_relaxed.cif,-9.762123e-05,-4.528465114759946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiIn2Pb_gen_output0_spg_47_47_struct_000091_spg47_relaxed.cif,-0.15716584,LiIn2Pb_gen_output0_spg_47_47_struct_000091_spg47,10.5,1.5
CrystalFormer-alex20,formula_LiY2Br6_gen_output1_spg_136_136_struct_000007_spg136_relaxed.cif,0.99829257,-0.6375810185590146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiY2Br6_gen_output1_spg_136_136_struct_000007_spg136_relaxed.cif,-1.7642783,LiY2Br6_gen_output1_spg_136_136_struct_000007_spg136,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LiZnIn_gen_output2_spg_160_160_struct_000092_spg160_relaxed.cif,-0.0021099262,-0.3704148871205243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiZnIn_gen_output2_spg_160_160_struct_000092_spg160_relaxed.cif,-0.19050452,LiZnIn_gen_output2_spg_160_160_struct_000092_spg160,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_LiMg3Sc3Tl_gen_output0_spg_6_6_struct_000075_spg6_relaxed.cif,-0.0017518811,-2.1481753196185247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg3Sc3Tl_gen_output0_spg_6_6_struct_000075_spg6_relaxed.cif,-0.12341009,LiMg3Sc3Tl_gen_output0_spg_6_6_struct_000075_spg6,6.75,2.0463381929681126
CrystalFormer-alex20,formula_LiNp(NiP)2_gen_output1_spg_164_164_struct_000077_spg164_relaxed.cif,-0.00019777566,-8.035853271286312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNp(NiP)2_gen_output1_spg_164_164_struct_000077_spg164_relaxed.cif,-0.7593372,LiNp(NiP)2_gen_output1_spg_164_164_struct_000077_spg164,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_LiIn2PbS4_gen_output0_spg_42_42_struct_000005_spg42_relaxed.cif,0.9993787,-0.5099992858726328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiIn2PbS4_gen_output0_spg_42_42_struct_000005_spg42_relaxed.cif,-0.9811988,LiIn2PbS4_gen_output0_spg_42_42_struct_000005_spg42,3.5,0.5
CrystalFormer-alex20,formula_LiSCl_gen_output0_spg_96_96_struct_000003_spg96_relaxed.cif,0.9987806,-0.6639369095437536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSCl_gen_output0_spg_96_96_struct_000003_spg96_relaxed.cif,-1.456936,LiSCl_gen_output0_spg_96_96_struct_000003_spg96,2.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_LiMg4Hg3_gen_output0_spg_31_31_struct_000058_spg31_relaxed.cif,-0.0018612295,-0.0124998090991421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg4Hg3_gen_output0_spg_31_31_struct_000058_spg31_relaxed.cif,-0.22895582,LiMg4Hg3_gen_output0_spg_31_31_struct_000058_spg31,8.125,2.2603926650031405
CrystalFormer-alex20,formula_LiPd6Pt_gen_output0_spg_200_200_struct_000045_spg200_relaxed.cif,-0.0012700818,-1.2153901431221348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd6Pt_gen_output0_spg_200_200_struct_000045_spg200_relaxed.cif,-0.16859783,LiPd6Pt_gen_output0_spg_200_200_struct_000045_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_LiMg2Al_gen_output3_spg_63_63_struct_000078_spg63_relaxed.cif,-0.00064967945,-2.603214931319094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2Al_gen_output3_spg_63_63_struct_000078_spg63_relaxed.cif,-0.06909342,LiMg2Al_gen_output3_spg_63_63_struct_000078_spg63,7.5,3.570714214271425
CrystalFormer-alex20,formula_LiMgRhPb_gen_output5_spg_216_216_struct_000048_spg216_relaxed.cif,0.0002522096,1.4916048313715186e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgRhPb_gen_output5_spg_216_216_struct_000048_spg216_relaxed.cif,-0.33048537,LiMgRhPb_gen_output5_spg_216_216_struct_000048_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiYScAu_gen_output3_spg_216_216_struct_000021_spg216_relaxed.cif,-0.0016858727,1.1603911498439529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiYScAu_gen_output3_spg_216_216_struct_000021_spg216_relaxed.cif,-0.5064976,LiYScAu_gen_output3_spg_216_216_struct_000021_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiLaNdTmF8_gen_output1_spg_82_82_struct_000086_spg82_relaxed.cif,1.0005381,-2.404935312665724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaNdTmF8_gen_output1_spg_82_82_struct_000086_spg82_relaxed.cif,-4.0237722,LiLaNdTmF8_gen_output1_spg_82_82_struct_000086_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_LiEr2In3_gen_output0_spg_69_69_struct_000002_spg69_relaxed.cif,-0.0014237277,-1.2809978351008038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiEr2In3_gen_output0_spg_69_69_struct_000002_spg69_relaxed.cif,-0.40880334,LiEr2In3_gen_output0_spg_69_69_struct_000002_spg69,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_LiTlGaCl4_gen_output2_spg_74_74_struct_000067_spg74_relaxed.cif,0.996845,-7.275709393874369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlGaCl4_gen_output2_spg_74_74_struct_000067_spg74_relaxed.cif,-1.5365944,LiTlGaCl4_gen_output2_spg_74_74_struct_000067_spg74,3.4285714285714284,1.2936264483053452
CrystalFormer-alex20,formula_LiV3WO14_gen_output6_spg_1_1_struct_000057_spg1_relaxed.cif,1.0007552,-0.5979385459100127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiV3WO14_gen_output6_spg_1_1_struct_000057_spg1_relaxed.cif,-1.5794806,LiV3WO14_gen_output6_spg_1_1_struct_000057_spg1,1.736842105263158,1.1164843913471802
CrystalFormer-alex20,formula_LiNi2PdPb2_gen_output0_spg_183_183_struct_000009_spg183_relaxed.cif,0.00024335459,-1.6176370349484104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi2PdPb2_gen_output0_spg_183_183_struct_000009_spg183_relaxed.cif,0.2612299,LiNi2PdPb2_gen_output0_spg_183_183_struct_000009_spg183,1.6666666666666667,0.4714045207910317
CrystalFormer-alex20,formula_LiSiP2_gen_output1_spg_122_122_struct_000029_spg122_relaxed.cif,0.9937942,-2.839541198353377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiP2_gen_output1_spg_122_122_struct_000029_spg122_relaxed.cif,-0.3227749,LiSiP2_gen_output1_spg_122_122_struct_000029_spg122,3.0,1.0
CrystalFormer-alex20,formula_LiPb3S4_gen_output0_spg_121_121_struct_000050_spg121_relaxed.cif,0.021755837,-0.899352610225275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPb3S4_gen_output0_spg_121_121_struct_000050_spg121_relaxed.cif,-0.7687491,LiPb3S4_gen_output0_spg_121_121_struct_000050_spg121,3.5,0.5
CrystalFormer-alex20,formula_LiNi2O3_gen_output4_spg_74_74_struct_000052_spg74_relaxed.cif,-0.0002593398,-2.4775337565694664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi2O3_gen_output4_spg_74_74_struct_000052_spg74_relaxed.cif,-1.1572418,LiNi2O3_gen_output4_spg_74_74_struct_000052_spg74,4.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_Mg(ZnIn)2_gen_output0_spg_84_84_struct_000012_spg84_relaxed.cif,-0.002327159,-2.737455598405869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(ZnIn)2_gen_output0_spg_84_84_struct_000012_spg84_relaxed.cif,-0.023657426,Mg(ZnIn)2_gen_output0_spg_84_84_struct_000012_spg84,3.2,1.4696938456699067
CrystalFormer-alex20,formula_LiScPd6_gen_output1_spg_123_123_struct_000031_spg123_relaxed.cif,-0.0003602393,7.237447275115901e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiScPd6_gen_output1_spg_123_123_struct_000031_spg123_relaxed.cif,-0.5938413,LiScPd6_gen_output1_spg_123_123_struct_000031_spg123,12.0,0.0
CrystalFormer-alex20,formula_LiMnOs2_gen_output0_spg_42_42_struct_000042_spg42_relaxed.cif,-0.002370678,-5.796965838314884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMnOs2_gen_output0_spg_42_42_struct_000042_spg42_relaxed.cif,0.0006913841,LiMnOs2_gen_output0_spg_42_42_struct_000042_spg42,8.0,1.224744871391589
CrystalFormer-alex20,formula_LiTbAlGa2_gen_output0_spg_119_119_struct_000108_spg119_relaxed.cif,-0.0019377321,-0.0130111871720918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTbAlGa2_gen_output0_spg_119_119_struct_000108_spg119_relaxed.cif,-0.5071919,LiTbAlGa2_gen_output0_spg_119_119_struct_000108_spg119,5.2,1.4696938456699067
CrystalFormer-alex20,formula_LiSn_gen_output6_spg_129_129_struct_000040_spg129_relaxed.cif,0.0023013726,-1.604708496454248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSn_gen_output6_spg_129_129_struct_000040_spg129_relaxed.cif,-0.28565687,LiSn_gen_output6_spg_129_129_struct_000040_spg129,6.0,0.0
CrystalFormer-alex20,formula_Mg(H2Rh)2_gen_output0_spg_9_9_struct_000036_spg9_relaxed.cif,-0.0014080778,-3.063772931448347e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(H2Rh)2_gen_output0_spg_9_9_struct_000036_spg9_relaxed.cif,-0.35087958,Mg(H2Rh)2_gen_output0_spg_9_9_struct_000036_spg9,3.0,1.3093073414159542
CrystalFormer-alex20,formula_LiLaPt_gen_output0_spg_74_74_struct_000062_spg74_relaxed.cif,-0.00050573424,-0.8279468937290096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaPt_gen_output0_spg_74_74_struct_000062_spg74_relaxed.cif,-0.74952507,LiLaPt_gen_output0_spg_74_74_struct_000062_spg74,6.666666666666667,3.39934634239519
CrystalFormer-alex20,formula_LiTmRhO6_gen_output0_spg_102_102_struct_000025_spg102_relaxed.cif,-0.0015286729,-1.064783823121166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTmRhO6_gen_output0_spg_102_102_struct_000025_spg102_relaxed.cif,-1.8910465,LiTmRhO6_gen_output0_spg_102_102_struct_000025_spg102,3.111111111111111,2.078698548207745
CrystalFormer-alex20,formula_LiSiSnPO4_gen_output1_spg_7_7_struct_000035_spg7_relaxed.cif,0.99955916,-0.4603965333912502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiSnPO4_gen_output1_spg_7_7_struct_000035_spg7_relaxed.cif,-2.0305743,LiSiSnPO4_gen_output1_spg_7_7_struct_000035_spg7,1.75,0.82915619758885
CrystalFormer-alex20,formula_LiOsO2_gen_output1_spg_140_140_struct_000089_spg140_relaxed.cif,-0.0039459094,-5.017870842743755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiOsO2_gen_output1_spg_140_140_struct_000089_spg140_relaxed.cif,-1.2182119,LiOsO2_gen_output1_spg_140_140_struct_000089_spg140,5.0,4.123105625617661
CrystalFormer-alex20,formula_LiCu2SiS4_gen_output1_spg_121_121_struct_000006_spg121_relaxed.cif,1.0000697,-1.922997339144713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu2SiS4_gen_output1_spg_121_121_struct_000006_spg121_relaxed.cif,-0.9091772,LiCu2SiS4_gen_output1_spg_121_121_struct_000006_spg121,3.5,0.5
CrystalFormer-alex20,formula_LiCu2As2O6F_gen_output0_spg_3_3_struct_000068_spg3_relaxed.cif,0.00015369058,-11.255197950626632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu2As2O6F_gen_output0_spg_3_3_struct_000068_spg3_relaxed.cif,-1.1991706,LiCu2As2O6F_gen_output0_spg_3_3_struct_000068_spg3,2.0833333333333335,0.8620067027323834
CrystalFormer-alex20,formula_LiMn2Rh3_gen_output0_spg_83_83_struct_000010_spg83_relaxed.cif,-0.0011502355,-4.072826510241101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn2Rh3_gen_output0_spg_83_83_struct_000010_spg83_relaxed.cif,0.11922163,LiMn2Rh3_gen_output0_spg_83_83_struct_000010_spg83,2.0,1.0
CrystalFormer-alex20,formula_LiV4WO13_gen_output5_spg_1_1_struct_000094_spg1_relaxed.cif,0.9989977,-0.1409541498659262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiV4WO13_gen_output5_spg_1_1_struct_000094_spg1_relaxed.cif,-1.9638462,LiV4WO13_gen_output5_spg_1_1_struct_000094_spg1,1.736842105263158,0.9647527778854399
CrystalFormer-alex20,formula_LiNi2F5_gen_output12_spg_63_63_struct_000027_spg63_relaxed.cif,1.0002869,-4.022057034431527e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi2F5_gen_output12_spg_63_63_struct_000027_spg63_relaxed.cif,-2.3937027,LiNi2F5_gen_output12_spg_63_63_struct_000027_spg63,3.75,1.3919410907075054
CrystalFormer-alex20,formula_LiScGaF6_gen_output0_spg_102_102_struct_000050_spg102_relaxed.cif,1.0009106,-9.74780471000404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiScGaF6_gen_output0_spg_102_102_struct_000050_spg102_relaxed.cif,-3.5064747,LiScGaF6_gen_output0_spg_102_102_struct_000050_spg102,3.7777777777777777,1.617802197617893
CrystalFormer-alex20,formula_LiLa2AlPt2_gen_output0_spg_72_72_struct_000024_spg72_relaxed.cif,-0.0015486553,-5.0689835168333216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLa2AlPt2_gen_output0_spg_72_72_struct_000024_spg72_relaxed.cif,-0.94480073,LiLa2AlPt2_gen_output0_spg_72_72_struct_000024_spg72,6.333333333333333,2.3570226039551585
CrystalFormer-alex20,formula_LiMgTlSn_gen_output7_spg_216_216_struct_000074_spg216_relaxed.cif,-0.00013215467,9.919815541464501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgTlSn_gen_output7_spg_216_216_struct_000074_spg216_relaxed.cif,-0.21678951,LiMgTlSn_gen_output7_spg_216_216_struct_000074_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiMg3Pb5_gen_output0_spg_193_193_struct_000062_spg193_relaxed.cif,-0.0021676011,-0.6227885336922718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg3Pb5_gen_output0_spg_193_193_struct_000062_spg193_relaxed.cif,-0.04086317,LiMg3Pb5_gen_output0_spg_193_193_struct_000062_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_LiGdYPd_gen_output4_spg_216_216_struct_000063_spg216_relaxed.cif,-0.00076177716,-1.284649645073916e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGdYPd_gen_output4_spg_216_216_struct_000063_spg216_relaxed.cif,-0.48092324,LiGdYPd_gen_output4_spg_216_216_struct_000063_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiPd4_gen_output0_spg_87_87_struct_000043_spg87_relaxed.cif,-0.001266744,-1.5387996376964698e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd4_gen_output0_spg_87_87_struct_000043_spg87_relaxed.cif,-0.25615278,LiPd4_gen_output0_spg_87_87_struct_000043_spg87,12.0,0.0
CrystalFormer-alex20,formula_LiNd2Sn3Pt4_gen_output0_spg_115_115_struct_000236_spg115_relaxed.cif,0.00029088557,-0.0096880690300684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNd2Sn3Pt4_gen_output0_spg_115_115_struct_000236_spg115_relaxed.cif,-0.86539614,LiNd2Sn3Pt4_gen_output0_spg_115_115_struct_000236_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_Mg(CoH)3_gen_output0_spg_223_223_struct_000056_spg223_relaxed.cif,2.1766871e-05,-3.028684147254209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(CoH)3_gen_output0_spg_223_223_struct_000056_spg223_relaxed.cif,-0.1692469,Mg(CoH)3_gen_output0_spg_223_223_struct_000056_spg223,6.857142857142857,6.998542122237651
CrystalFormer-alex20,formula_LiVSe2_gen_output0_spg_83_83_struct_000022_spg83_relaxed.cif,0.00063371286,-0.0771523794936725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiVSe2_gen_output0_spg_83_83_struct_000022_spg83_relaxed.cif,-1.0455191,LiVSe2_gen_output0_spg_83_83_struct_000022_spg83,4.0,0.0
CrystalFormer-alex20,formula_LiV(HgSe2)2_gen_output0_spg_31_31_struct_000036_spg31_relaxed.cif,-0.0025491081,-0.0253936155177254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiV(HgSe2)2_gen_output0_spg_31_31_struct_000036_spg31_relaxed.cif,-0.7369133,LiV(HgSe2)2_gen_output0_spg_31_31_struct_000036_spg31,3.0,1.0
CrystalFormer-alex20,formula_LiMg4Al_gen_output0_spg_6_6_struct_000035_spg6_relaxed.cif,0.00026721507,-1.827539941349634e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg4Al_gen_output0_spg_6_6_struct_000035_spg6_relaxed.cif,-0.04068111,LiMg4Al_gen_output0_spg_6_6_struct_000035_spg6,11.666666666666666,0.74535599249993
CrystalFormer-alex20,formula_LiIn_gen_output0_spg_215_215_struct_000046_spg215_relaxed.cif,-0.0024195276,-2.07594609265177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiIn_gen_output0_spg_215_215_struct_000046_spg215_relaxed.cif,-0.117473066,LiIn_gen_output0_spg_215_215_struct_000046_spg215,6.5,1.3228756555322954
CrystalFormer-alex20,formula_LiGaIrCl6_gen_output0_spg_163_163_struct_000046_spg163_relaxed.cif,1.0010381,-1.4778562483548618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaIrCl6_gen_output0_spg_163_163_struct_000046_spg163_relaxed.cif,-1.3066877,LiGaIrCl6_gen_output0_spg_163_163_struct_000046_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_LiPO_gen_output0_spg_39_39_struct_000001_spg39_relaxed.cif,-0.0011073202,-5.42155531706479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPO_gen_output0_spg_39_39_struct_000001_spg39_relaxed.cif,-1.4678012,LiPO_gen_output0_spg_39_39_struct_000001_spg39,2.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_LiCu2Si4Ge2O3_gen_output0_spg_157_157_struct_000016_spg157_relaxed.cif,0.004451111,-6.027646534681221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu2Si4Ge2O3_gen_output0_spg_157_157_struct_000016_spg157_relaxed.cif,-0.7336366,LiCu2Si4Ge2O3_gen_output0_spg_157_157_struct_000016_spg157,2.8333333333333335,1.1426091000668406
CrystalFormer-alex20,formula_LiSiNiPHO_gen_output0_spg_152_152_struct_000065_spg152_relaxed.cif,0.998111,-19.836653263029348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiNiPHO_gen_output0_spg_152_152_struct_000065_spg152_relaxed.cif,-0.7663208,LiSiNiPHO_gen_output0_spg_152_152_struct_000065_spg152,1.6666666666666667,0.4714045207910317
CrystalFormer-alex20,formula_LiMn(TcO3)2_gen_output0_spg_146_146_struct_000166_spg146_relaxed.cif,-0.0018089451,-0.0514944188552679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn(TcO3)2_gen_output0_spg_146_146_struct_000166_spg146_relaxed.cif,-1.9824265,LiMn(TcO3)2_gen_output0_spg_146_146_struct_000166_spg146,3.6,1.2000000000000002
CrystalFormer-alex20,formula_LiPd6_gen_output0_spg_176_176_struct_000123_spg176_relaxed.cif,-0.0009528734,-8.249010980101296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd6_gen_output0_spg_176_176_struct_000123_spg176_relaxed.cif,-0.19189885,LiPd6_gen_output0_spg_176_176_struct_000123_spg176,12.0,0.0
CrystalFormer-alex20,formula_LiRhO2_gen_output0_spg_205_205_struct_000037_spg205_relaxed.cif,0.62807214,-7.762166309590647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiRhO2_gen_output0_spg_205_205_struct_000037_spg205_relaxed.cif,-0.9799895,LiRhO2_gen_output0_spg_205_205_struct_000037_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LiPd3O4_gen_output0_spg_223_223_struct_000036_spg223_relaxed.cif,-0.0014188737,-5.290859869845627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd3O4_gen_output0_spg_223_223_struct_000036_spg223_relaxed.cif,-1.0373598,LiPd3O4_gen_output0_spg_223_223_struct_000036_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_LiTlV2O6_gen_output4_spg_15_15_struct_000003_spg15_relaxed.cif,0.9995965,-0.7838393085258581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlV2O6_gen_output4_spg_15_15_struct_000003_spg15_relaxed.cif,-2.233513,LiTlV2O6_gen_output4_spg_15_15_struct_000003_spg15,2.4,1.3564659966250538
CrystalFormer-alex20,formula_LiY2IO6_gen_output0_spg_146_146_struct_000127_spg146_relaxed.cif,-0.0024419948,-0.3198962573141362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiY2IO6_gen_output0_spg_146_146_struct_000127_spg146_relaxed.cif,-2.5787523,LiY2IO6_gen_output0_spg_146_146_struct_000127_spg146,3.6,1.624807680927192
CrystalFormer-alex20,formula_LiSm2Sb4Pd3_gen_output0_spg_115_115_struct_000156_spg115_relaxed.cif,-0.00031321496,-0.0692091217144435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSm2Sb4Pd3_gen_output0_spg_115_115_struct_000156_spg115_relaxed.cif,-0.8373462,LiSm2Sb4Pd3_gen_output0_spg_115_115_struct_000156_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_LiPr2SmIn4_gen_output13_spg_166_166_struct_000039_spg166_relaxed.cif,-0.00048710778,-1.0458639719501625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPr2SmIn4_gen_output13_spg_166_166_struct_000039_spg166_relaxed.cif,-0.44953674,LiPr2SmIn4_gen_output13_spg_166_166_struct_000039_spg166,8.0,0.0
CrystalFormer-alex20,formula_LuBIr2_gen_output0_spg_180_180_struct_000000_spg180_relaxed.cif,-0.0010910407,-1.1600356056596162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LuBIr2_gen_output0_spg_180_180_struct_000000_spg180_relaxed.cif,-0.8516818,LuBIr2_gen_output0_spg_180_180_struct_000000_spg180,5.0,4.123105625617661
CrystalFormer-alex20,formula_LiDyErOs_gen_output0_spg_99_99_struct_000069_spg99_relaxed.cif,-0.0011809394,-1.4739048775219303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiDyErOs_gen_output0_spg_99_99_struct_000069_spg99_relaxed.cif,-0.17661105,LiDyErOs_gen_output0_spg_99_99_struct_000069_spg99,7.0,3.3166247903554
CrystalFormer-alex20,formula_LiTmHgRh_gen_output1_spg_47_47_struct_000014_spg47_relaxed.cif,-0.00040997192,-1.1042893181459994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTmHgRh_gen_output1_spg_47_47_struct_000014_spg47_relaxed.cif,-0.5403163,LiTmHgRh_gen_output1_spg_47_47_struct_000014_spg47,4.0,0.0
CrystalFormer-alex20,formula_LiYCd4_gen_output0_spg_51_51_struct_000039_spg51_relaxed.cif,-0.004574798,-1.3943991587680297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiYCd4_gen_output0_spg_51_51_struct_000039_spg51_relaxed.cif,-0.27358288,LiYCd4_gen_output0_spg_51_51_struct_000039_spg51,4.833333333333333,2.266911751455907
CrystalFormer-alex20,formula_LiFeTcH3_gen_output3_spg_8_8_struct_000067_spg8_relaxed.cif,-0.00088116527,-0.0934961712074911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiFeTcH3_gen_output3_spg_8_8_struct_000067_spg8_relaxed.cif,-0.25063956,LiFeTcH3_gen_output3_spg_8_8_struct_000067_spg8,4.833333333333333,1.2133516482134197
CrystalFormer-alex20,formula_LiMgF4_gen_output0_spg_88_88_struct_000026_spg88_relaxed.cif,0.9997003,-3.2288806637567125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgF4_gen_output0_spg_88_88_struct_000026_spg88_relaxed.cif,-3.058047,LiMgF4_gen_output0_spg_88_88_struct_000026_spg88,3.3333333333333335,2.2110831935702664
CrystalFormer-alex20,formula_LiMg2_gen_output15_spg_194_194_struct_000051_spg194_relaxed.cif,-0.0009154901,-1.806913611713436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2_gen_output15_spg_194_194_struct_000051_spg194_relaxed.cif,-0.032803386,LiMg2_gen_output15_spg_194_194_struct_000051_spg194,8.0,4.242640687119285
CrystalFormer-alex20,formula_LiOsO3_gen_output0_spg_161_161_struct_000045_spg161_relaxed.cif,-8.711964e-05,-0.2114544338219554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiOsO3_gen_output0_spg_161_161_struct_000045_spg161_relaxed.cif,-1.3911686,LiOsO3_gen_output0_spg_161_161_struct_000045_spg161,1.0,0.0
CrystalFormer-alex20,formula_LiGa2Ir_gen_output2_spg_44_44_struct_000052_spg44_relaxed.cif,-0.0019325502,-0.3515595056315322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa2Ir_gen_output2_spg_44_44_struct_000052_spg44_relaxed.cif,-0.49989963,LiGa2Ir_gen_output2_spg_44_44_struct_000052_spg44,12.0,0.0
CrystalFormer-alex20,formula_LiPPd_gen_output0_spg_198_198_struct_000046_spg198_relaxed.cif,-0.0011605099,-1.3257815219034522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPPd_gen_output0_spg_198_198_struct_000046_spg198_relaxed.cif,-0.66391337,LiPPd_gen_output0_spg_198_198_struct_000046_spg198,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Mg(NO)2_gen_output0_spg_152_152_struct_000052_spg152_relaxed.cif,1.0004777,-4.4098483810416615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(NO)2_gen_output0_spg_152_152_struct_000052_spg152_relaxed.cif,-0.9604958,Mg(NO)2_gen_output0_spg_152_152_struct_000052_spg152,2.0,1.0954451150103321
CrystalFormer-alex20,formula_LiCl2F_gen_output0_spg_52_52_struct_000000_spg52_relaxed.cif,1.0000626,-0.6893134223762392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCl2F_gen_output0_spg_52_52_struct_000000_spg52_relaxed.cif,-1.6034402,LiCl2F_gen_output0_spg_52_52_struct_000000_spg52,1.5,0.5
CrystalFormer-alex20,formula_LiNiTe2_gen_output0_spg_33_33_struct_000007_spg33_relaxed.cif,-0.0010209233,-0.0368531124633619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNiTe2_gen_output0_spg_33_33_struct_000007_spg33_relaxed.cif,-0.6558565,LiNiTe2_gen_output0_spg_33_33_struct_000007_spg33,2.5,0.8660254037844386
CrystalFormer-alex20,formula_LiLaSc3_gen_output1_spg_31_31_struct_000043_spg31_relaxed.cif,-0.0011538044,-1.4585875111753388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaSc3_gen_output1_spg_31_31_struct_000043_spg31_relaxed.cif,0.03053455,LiLaSc3_gen_output1_spg_31_31_struct_000043_spg31,3.6,2.3323807579381204
CrystalFormer-alex20,formula_LiGaI4_gen_output1_spg_82_82_struct_000058_spg82_relaxed.cif,0.9981047,-0.0831805829331006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaI4_gen_output1_spg_82_82_struct_000058_spg82_relaxed.cif,-0.9889493,LiGaI4_gen_output1_spg_82_82_struct_000058_spg82,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_LiNp3S4_gen_output0_spg_42_42_struct_000029_spg42_relaxed.cif,0.0017034225,-1.6205261737528524e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNp3S4_gen_output0_spg_42_42_struct_000029_spg42_relaxed.cif,-1.6493737,LiNp3S4_gen_output0_spg_42_42_struct_000029_spg42,6.0,0.0
CrystalFormer-alex20,formula_LiNi3O4_gen_output0_spg_223_223_struct_000046_spg223_relaxed.cif,-2.5458634e-05,-4.390863569640524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi3O4_gen_output0_spg_223_223_struct_000046_spg223_relaxed.cif,-0.73630476,LiNi3O4_gen_output0_spg_223_223_struct_000046_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_LiNi_gen_output0_spg_198_198_struct_000139_spg198_relaxed.cif,-0.00047416985,-1.8877378695492315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi_gen_output0_spg_198_198_struct_000139_spg198_relaxed.cif,-0.020986736,LiNi_gen_output0_spg_198_198_struct_000139_spg198,7.0,0.0
CrystalFormer-alex20,formula_LiSc3Pd8_gen_output2_spg_160_160_struct_000022_spg160_relaxed.cif,-0.00018613413,-2.1809299707220364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSc3Pd8_gen_output2_spg_160_160_struct_000022_spg160_relaxed.cif,-0.7123678,LiSc3Pd8_gen_output2_spg_160_160_struct_000022_spg160,8.5,3.774917217635375
CrystalFormer-alex20,formula_LiPm2YSe5_gen_output2_spg_36_36_struct_000001_spg36_relaxed.cif,0.9978174,-1.698524304250272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPm2YSe5_gen_output2_spg_36_36_struct_000001_spg36_relaxed.cif,-1.9713935,LiPm2YSe5_gen_output2_spg_36_36_struct_000001_spg36,4.111111111111111,2.557969874049186
CrystalFormer-alex20,formula_LiLaCdIn2_gen_output0_spg_119_119_struct_000164_spg119_relaxed.cif,-0.00017135218,-0.0105800170178215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaCdIn2_gen_output0_spg_119_119_struct_000164_spg119_relaxed.cif,-0.3834285,LiLaCdIn2_gen_output0_spg_119_119_struct_000164_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_LiNpPb2O5_gen_output0_spg_36_36_struct_000047_spg36_relaxed.cif,0.9971106,-1.0011917388918543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNpPb2O5_gen_output0_spg_36_36_struct_000047_spg36_relaxed.cif,-2.3621106,LiNpPb2O5_gen_output0_spg_36_36_struct_000047_spg36,3.111111111111111,1.594744454934147
CrystalFormer-alex20,formula_LiTmRh_gen_output1_spg_74_74_struct_000059_spg74_relaxed.cif,-0.001062274,-1.398943514935549e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTmRh_gen_output1_spg_74_74_struct_000059_spg74_relaxed.cif,-0.60529757,LiTmRh_gen_output1_spg_74_74_struct_000059_spg74,6.0,3.265986323710904
CrystalFormer-alex20,formula_LiLaPtCl6_gen_output0_spg_102_102_struct_000027_spg102_relaxed.cif,1.0032476,-1.4751093050556672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLaPtCl6_gen_output0_spg_102_102_struct_000027_spg102_relaxed.cif,-1.9749887,LiLaPtCl6_gen_output0_spg_102_102_struct_000027_spg102,2.2222222222222223,1.314684396244359
CrystalFormer-alex20,formula_LiTlCl2_gen_output0_spg_75_75_struct_000000_spg75_relaxed.cif,0.6990466,-0.9375298848221892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlCl2_gen_output0_spg_75_75_struct_000000_spg75_relaxed.cif,-1.5860372,LiTlCl2_gen_output0_spg_75_75_struct_000000_spg75,4.0,0.0
CrystalFormer-alex20,formula_LiWO4_gen_output0_spg_88_88_struct_000032_spg88_relaxed.cif,1.0000253,-2.230701377648008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiWO4_gen_output0_spg_88_88_struct_000032_spg88_relaxed.cif,-2.0867689,LiWO4_gen_output0_spg_88_88_struct_000032_spg88,2.0,1.4142135623730951
CrystalFormer-alex20,formula_LiGdPb_gen_output2_spg_187_187_struct_000059_spg187_relaxed.cif,0.00073477626,-1.3116246431741223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGdPb_gen_output2_spg_187_187_struct_000059_spg187_relaxed.cif,-0.49957493,LiGdPb_gen_output2_spg_187_187_struct_000059_spg187,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_LiPd2F8_gen_output0_spg_97_97_struct_000009_spg97_relaxed.cif,1.0007728,-5.5937218152268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd2F8_gen_output0_spg_97_97_struct_000009_spg97_relaxed.cif,-1.8296921,LiPd2F8_gen_output0_spg_97_97_struct_000009_spg97,2.1818181818181817,2.1666136886932703
CrystalFormer-alex20,formula_LiTlSb2_gen_output5_spg_8_8_struct_000038_spg8_relaxed.cif,0.00039242953,-0.1262719700284821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlSb2_gen_output5_spg_8_8_struct_000038_spg8_relaxed.cif,-0.33887964,LiTlSb2_gen_output5_spg_8_8_struct_000038_spg8,5.75,0.82915619758885
CrystalFormer-alex20,formula_LiSmSnCl6_gen_output0_spg_163_163_struct_000002_spg163_relaxed.cif,1.0033491,-9.485293763939668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSmSnCl6_gen_output0_spg_163_163_struct_000002_spg163_relaxed.cif,-2.1712587,LiSmSnCl6_gen_output0_spg_163_163_struct_000002_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_LiMn2NiO2_gen_output0_spg_113_113_struct_000092_spg113_relaxed.cif,0.0022646748,-3.337114434005481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMn2NiO2_gen_output0_spg_113_113_struct_000092_spg113_relaxed.cif,-0.76295125,LiMn2NiO2_gen_output0_spg_113_113_struct_000092_spg113,4.333333333333333,1.1055415967851332
CrystalFormer-alex20,formula_LiInBi_gen_output0_spg_70_70_struct_000095_spg70_relaxed.cif,-0.0008748397,-0.7696887478173359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiInBi_gen_output0_spg_70_70_struct_000095_spg70_relaxed.cif,-0.23380011,LiInBi_gen_output0_spg_70_70_struct_000095_spg70,3.6666666666666665,1.247219128924647
CrystalFormer-alex20,formula_LiDy2TmRh4_gen_output7_spg_166_166_struct_000055_spg166_relaxed.cif,-0.00069342554,-8.257641942253666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiDy2TmRh4_gen_output7_spg_166_166_struct_000055_spg166_relaxed.cif,-0.7656226,LiDy2TmRh4_gen_output7_spg_166_166_struct_000055_spg166,7.75,0.4330127018922193
CrystalFormer-alex20,formula_LiTmGa2Rh_gen_output0_spg_119_119_struct_000071_spg119_relaxed.cif,-0.0015783235,-0.518018965679497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTmGa2Rh_gen_output0_spg_119_119_struct_000071_spg119_relaxed.cif,-0.6543944,LiTmGa2Rh_gen_output0_spg_119_119_struct_000071_spg119,5.2,1.469693845669907
CrystalFormer-alex20,formula_LiTl4(As2P)2_gen_output0_spg_58_58_struct_000086_spg58_relaxed.cif,6.583333e-05,-1.1277779490865003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTl4(As2P)2_gen_output0_spg_58_58_struct_000086_spg58_relaxed.cif,-0.070918016,LiTl4(As2P)2_gen_output0_spg_58_58_struct_000086_spg58,2.5454545454545454,1.304790917673393
CrystalFormer-alex20,formula_LiO2_gen_output0_spg_60_60_struct_000007_spg60_relaxed.cif,0.99663234,-4.201814069833408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiO2_gen_output0_spg_60_60_struct_000007_spg60_relaxed.cif,-1.2131411,LiO2_gen_output0_spg_60_60_struct_000007_spg60,2.0,1.4142135623730951
CrystalFormer-alex20,formula_LiNp2AlS5_gen_output2_spg_36_36_struct_000025_spg36_relaxed.cif,0.9988934,-0.0279676269933941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNp2AlS5_gen_output2_spg_36_36_struct_000025_spg36_relaxed.cif,-1.6607847,LiNp2AlS5_gen_output2_spg_36_36_struct_000025_spg36,3.5555555555555554,2.060804110110156
CrystalFormer-alex20,formula_LiMnCl4_gen_output0_spg_88_88_struct_000020_spg88_relaxed.cif,0.99732184,-0.6007366702156574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMnCl4_gen_output0_spg_88_88_struct_000020_spg88_relaxed.cif,-1.6391943,LiMnCl4_gen_output0_spg_88_88_struct_000020_spg88,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_LiSc_gen_output1_spg_186_186_struct_000095_spg186_relaxed.cif,-0.0025248379,-2.419776163845831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSc_gen_output1_spg_186_186_struct_000095_spg186_relaxed.cif,0.12855023,LiSc_gen_output1_spg_186_186_struct_000095_spg186,10.0,0.0
CrystalFormer-alex20,formula_LiMgScTe2_gen_output0_spg_3_3_struct_000053_spg3_relaxed.cif,0.98424745,-0.0391689273783479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgScTe2_gen_output0_spg_3_3_struct_000053_spg3_relaxed.cif,-1.0878594,LiMgScTe2_gen_output0_spg_3_3_struct_000053_spg3,4.8,0.9797958971132713
CrystalFormer-alex20,formula_LiS_gen_output0_spg_83_83_struct_000014_spg83_relaxed.cif,1.0015272,-2.125627962239295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiS_gen_output0_spg_83_83_struct_000014_spg83_relaxed.cif,-1.1769606,LiS_gen_output0_spg_83_83_struct_000014_spg83,2.75,1.299038105676658
CrystalFormer-alex20,formula_LiIO6_gen_output1_spg_5_5_struct_000086_spg5_relaxed.cif,0.99935627,-1.161883095244634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiIO6_gen_output1_spg_5_5_struct_000086_spg5_relaxed.cif,-0.5551425,LiIO6_gen_output1_spg_5_5_struct_000086_spg5,1.75,0.9682458365518543
CrystalFormer-alex20,formula_LiGaS4_gen_output1_spg_82_82_struct_000077_spg82_relaxed.cif,0.0068185143,-1.9940911313339784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaS4_gen_output1_spg_82_82_struct_000077_spg82_relaxed.cif,-0.76737547,LiGaS4_gen_output1_spg_82_82_struct_000077_spg82,2.0,1.4142135623730951
CrystalFormer-alex20,formula_LiTm2Si_gen_output19_spg_225_225_struct_000083_spg225_relaxed.cif,-0.0003838688,-1.7961143175496337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTm2Si_gen_output19_spg_225_225_struct_000083_spg225_relaxed.cif,-0.4366107,LiTm2Si_gen_output19_spg_225_225_struct_000083_spg225,8.0,0.0
CrystalFormer-alex20,formula_LiDySc2_gen_output0_spg_35_35_struct_000002_spg35_relaxed.cif,-0.0021748096,-0.0241034009883814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiDySc2_gen_output0_spg_35_35_struct_000002_spg35_relaxed.cif,0.06402995,LiDySc2_gen_output0_spg_35_35_struct_000002_spg35,10.0,2.0
CrystalFormer-alex20,formula_Mg(H2Pd3)2_gen_output0_spg_121_121_struct_000167_spg121_relaxed.cif,-0.0022694953,-3.868585719394027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(H2Pd3)2_gen_output0_spg_121_121_struct_000167_spg121_relaxed.cif,-0.30408394,Mg(H2Pd3)2_gen_output0_spg_121_121_struct_000167_spg121,3.6363636363636362,1.4316377952748744
CrystalFormer-alex20,formula_LiSmTl_gen_output6_spg_189_189_struct_000059_spg189_relaxed.cif,-0.0011746846,-1.0529513131251773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSmTl_gen_output6_spg_189_189_struct_000059_spg189_relaxed.cif,-0.28620785,LiSmTl_gen_output6_spg_189_189_struct_000059_spg189,5.333333333333333,2.0548046676563256
CrystalFormer-alex20,formula_LiNiO2_gen_output0_spg_122_122_struct_000123_spg122_relaxed.cif,0.99650896,-0.1255589075008497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNiO2_gen_output0_spg_122_122_struct_000123_spg122_relaxed.cif,-1.2723516,LiNiO2_gen_output0_spg_122_122_struct_000123_spg122,4.0,0.0
CrystalFormer-alex20,formula_LiNi7_gen_output0_spg_35_35_struct_000020_spg35_relaxed.cif,0.00023756549,-3.0843191950244853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi7_gen_output0_spg_35_35_struct_000020_spg35_relaxed.cif,0.13313714,LiNi7_gen_output0_spg_35_35_struct_000020_spg35,9.5,0.7071067811865476
CrystalFormer-alex20,formula_LiPd4PtAu2_gen_output0_spg_43_43_struct_000046_spg43_relaxed.cif,-0.001299087,-1.3702273151034892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPd4PtAu2_gen_output0_spg_43_43_struct_000046_spg43_relaxed.cif,-0.19032335,LiPd4PtAu2_gen_output0_spg_43_43_struct_000046_spg43,9.0,1.0
CrystalFormer-alex20,formula_LiLa3Sc_gen_output0_spg_13_13_struct_000178_spg13_relaxed.cif,-0.00058189034,-0.0130292335720279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiLa3Sc_gen_output0_spg_13_13_struct_000178_spg13_relaxed.cif,0.13952997,LiLa3Sc_gen_output0_spg_13_13_struct_000178_spg13,4.0,1.4142135623730951
CrystalFormer-alex20,formula_LiPrNdAl_gen_output5_spg_216_216_struct_000033_spg216_relaxed.cif,-0.00076416135,5.9249888203859623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPrNdAl_gen_output5_spg_216_216_struct_000033_spg216_relaxed.cif,-0.18217482,LiPrNdAl_gen_output5_spg_216_216_struct_000033_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiInO2_gen_output0_spg_33_33_struct_000066_spg33_relaxed.cif,0.99645543,-0.3861719066195196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiInO2_gen_output0_spg_33_33_struct_000066_spg33_relaxed.cif,-2.0081034,LiInO2_gen_output0_spg_33_33_struct_000066_spg33,2.75,0.82915619758885
CrystalFormer-alex20,formula_LiGa2Hg_gen_output0_spg_225_225_struct_000082_spg225_relaxed.cif,-0.002952274,-1.8752689155917703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa2Hg_gen_output0_spg_225_225_struct_000082_spg225_relaxed.cif,-0.194594,LiGa2Hg_gen_output0_spg_225_225_struct_000082_spg225,8.0,0.0
CrystalFormer-alex20,formula_LiEu(CoP)2_gen_output0_spg_164_164_struct_000154_spg164_relaxed.cif,-0.0008942187,-1.6993384072477281e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiEu(CoP)2_gen_output0_spg_164_164_struct_000154_spg164_relaxed.cif,-0.8374803,LiEu(CoP)2_gen_output0_spg_164_164_struct_000154_spg164,6.666666666666667,2.6874192494328497
CrystalFormer-alex20,formula_LiPtCl2_gen_output0_spg_20_20_struct_000029_spg20_relaxed.cif,1.0002841,-0.0401324497353589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPtCl2_gen_output0_spg_20_20_struct_000029_spg20_relaxed.cif,-1.2794815,LiPtCl2_gen_output0_spg_20_20_struct_000029_spg20,2.0,0.0
CrystalFormer-alex20,formula_LiNi2_gen_output0_spg_141_141_struct_000161_spg141_relaxed.cif,-0.001661554,-3.1890803519267483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNi2_gen_output0_spg_141_141_struct_000161_spg141_relaxed.cif,0.31295967,LiNi2_gen_output0_spg_141_141_struct_000161_spg141,10.666666666666666,0.9428090415820632
CrystalFormer-alex20,formula_LiMgAl2_gen_output0_spg_6_6_struct_000028_spg6_relaxed.cif,-0.00023335218,-0.0390100851908106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMgAl2_gen_output0_spg_6_6_struct_000028_spg6_relaxed.cif,-0.062287755,LiMgAl2_gen_output0_spg_6_6_struct_000028_spg6,12.0,0.0
CrystalFormer-alex20,formula_LiHoSb_gen_output0_spg_186_186_struct_000045_spg186_relaxed.cif,-0.0011981502,-1.3987739697343389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHoSb_gen_output0_spg_186_186_struct_000045_spg186_relaxed.cif,-0.8851211,LiHoSb_gen_output0_spg_186_186_struct_000045_spg186,6.0,4.242640687119285
CrystalFormer-alex20,formula_LiSmGe2Au_gen_output1_spg_119_119_struct_000023_spg119_relaxed.cif,-0.0011681095,-0.0795676884433664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSmGe2Au_gen_output1_spg_119_119_struct_000023_spg119_relaxed.cif,-0.64940554,LiSmGe2Au_gen_output1_spg_119_119_struct_000023_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_LiFeF5_gen_output0_spg_7_7_struct_000049_spg7_relaxed.cif,0.9994159,-0.931209247069434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiFeF5_gen_output0_spg_7_7_struct_000049_spg7_relaxed.cif,-2.6131268,LiFeF5_gen_output0_spg_7_7_struct_000049_spg7,2.2857142857142856,1.2777531299998799
CrystalFormer-alex20,formula_LiTlSn2_gen_output0_spg_44_44_struct_000057_spg44_relaxed.cif,0.0010290407,-0.0138310550747373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTlSn2_gen_output0_spg_44_44_struct_000057_spg44_relaxed.cif,-0.13493492,LiTlSn2_gen_output0_spg_44_44_struct_000057_spg44,12.0,0.0
CrystalFormer-alex20,formula_Mg(AlGa)2_gen_output16_spg_139_139_struct_000048_spg139_relaxed.cif,-0.0005651489,-0.1919757248049236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_Mg(AlGa)2_gen_output16_spg_139_139_struct_000048_spg139_relaxed.cif,-0.12645938,Mg(AlGa)2_gen_output16_spg_139_139_struct_000048_spg139,5.2,1.4696938456699067
CrystalFormer-alex20,formula_LiHoScRu_gen_output3_spg_216_216_struct_000052_spg216_relaxed.cif,-0.0013915263,-1.2692807150064933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiHoScRu_gen_output3_spg_216_216_struct_000052_spg216_relaxed.cif,-0.33143848,LiHoScRu_gen_output3_spg_216_216_struct_000052_spg216,8.0,0.0
CrystalFormer-alex20,formula_LiNd2Cd5Ir2_gen_output2_spg_127_127_struct_000028_spg127_relaxed.cif,0.00015689433,-1.0911517452134881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiNd2Cd5Ir2_gen_output2_spg_127_127_struct_000028_spg127_relaxed.cif,-0.37118304,LiNd2Cd5Ir2_gen_output2_spg_127_127_struct_000028_spg127,6.8,2.039607805437114
CrystalFormer-alex20,formula_LiCu(NiPd2)3_gen_output4_spg_8_8_struct_000060_spg8_relaxed.cif,0.0005537346,-1.644091063795847e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiCu(NiPd2)3_gen_output4_spg_8_8_struct_000060_spg8_relaxed.cif,-0.13794154,LiCu(NiPd2)3_gen_output4_spg_8_8_struct_000060_spg8,11.909090909090908,0.2874797872880345
CrystalFormer-alex20,formula_LiSiSnSe4_gen_output2_spg_11_11_struct_000027_spg11_relaxed.cif,0.99654114,-4.03297376585569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSiSnSe4_gen_output2_spg_11_11_struct_000027_spg11_relaxed.cif,-0.7508522,LiSiSnSe4_gen_output2_spg_11_11_struct_000027_spg11,1.7142857142857142,1.0301575072754254
CrystalFormer-alex20,formula_LiWN2_gen_output0_spg_122_122_struct_000141_spg122_relaxed.cif,0.00058589876,-0.048674855355707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiWN2_gen_output0_spg_122_122_struct_000141_spg122_relaxed.cif,-0.78242934,LiWN2_gen_output0_spg_122_122_struct_000141_spg122,3.0,1.0
CrystalFormer-alex20,formula_LiPaTlI6_gen_output0_spg_163_163_struct_000010_spg163_relaxed.cif,0.9967054,-1.1385060385000157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPaTlI6_gen_output0_spg_163_163_struct_000010_spg163_relaxed.cif,-1.248106,LiPaTlI6_gen_output0_spg_163_163_struct_000010_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_LiDy2Os_gen_output37_spg_225_225_struct_000053_spg225_relaxed.cif,-0.00048306584,-2.995866285134129e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiDy2Os_gen_output37_spg_225_225_struct_000053_spg225_relaxed.cif,-0.21548727,LiDy2Os_gen_output37_spg_225_225_struct_000053_spg225,8.0,0.0
CrystalFormer-alex20,formula_LiTi2IO6_gen_output0_spg_31_31_struct_000097_spg31_relaxed.cif,0.8409655,-0.5859757702180571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTi2IO6_gen_output0_spg_31_31_struct_000097_spg31_relaxed.cif,-1.8204209,LiTi2IO6_gen_output0_spg_31_31_struct_000097_spg31,2.3,1.268857754044952
CrystalFormer-alex20,formula_LiGa(PdAu)2_gen_output0_spg_58_58_struct_000068_spg58_relaxed.cif,-0.00041309372,-0.8261506115439454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGa(PdAu)2_gen_output0_spg_58_58_struct_000068_spg58_relaxed.cif,-0.45801315,LiGa(PdAu)2_gen_output0_spg_58_58_struct_000068_spg58,6.666666666666667,3.3499585403736303
CrystalFormer-alex20,formula_LiMg2TiTe4_gen_output1_spg_10_10_struct_000086_spg10_relaxed.cif,0.002897106,-1.0099786430853137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2TiTe4_gen_output1_spg_10_10_struct_000086_spg10_relaxed.cif,-0.81233776,LiMg2TiTe4_gen_output1_spg_10_10_struct_000086_spg10,6.0,0.0
CrystalFormer-alex20,formula_LiMnTlCl6_gen_output0_spg_149_149_struct_000001_spg149_relaxed.cif,1.0021075,-0.1088184734107633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMnTlCl6_gen_output0_spg_149_149_struct_000001_spg149_relaxed.cif,-1.5487157,LiMnTlCl6_gen_output0_spg_149_149_struct_000001_spg149,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_LiPa(InTe2)2_gen_output0_spg_10_10_struct_000173_spg10_relaxed.cif,0.9969462,-0.3629781162472721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiPa(InTe2)2_gen_output0_spg_10_10_struct_000173_spg10_relaxed.cif,-0.91109645,LiPa(InTe2)2_gen_output0_spg_10_10_struct_000173_spg10,4.75,1.299038105676658
CrystalFormer-alex20,formula_LiMg2O4_gen_output1_spg_74_74_struct_000013_spg74_relaxed.cif,0.9995452,-4.941289686489504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiMg2O4_gen_output1_spg_74_74_struct_000013_spg74_relaxed.cif,-2.0292087,LiMg2O4_gen_output1_spg_74_74_struct_000013_spg74,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_LiGaHg2_gen_output0_spg_119_119_struct_000184_spg119_relaxed.cif,-0.0018612072,-0.1237487334208784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiGaHg2_gen_output0_spg_119_119_struct_000184_spg119_relaxed.cif,-0.21555549,LiGaHg2_gen_output0_spg_119_119_struct_000184_spg119,12.0,0.0
CrystalFormer-alex20,formula_LiTl(CrCl3)2_gen_output0_spg_146_146_struct_000059_spg146_relaxed.cif,0.0013631023,-2.152951397302436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiTl(CrCl3)2_gen_output0_spg_146_146_struct_000059_spg146_relaxed.cif,-1.5013794,LiTl(CrCl3)2_gen_output0_spg_146_146_struct_000059_spg146,3.3,1.4177446878757827
CrystalFormer-alex20,formula_LiScCl4_gen_output0_spg_88_88_struct_000016_spg88_relaxed.cif,1.0009367,-2.115893993327956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiScCl4_gen_output0_spg_88_88_struct_000016_spg88_relaxed.cif,-2.3163292,LiScCl4_gen_output0_spg_88_88_struct_000016_spg88,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_LiSmGePt2_gen_output1_spg_119_119_struct_000016_spg119_relaxed.cif,-0.00046167895,-0.2780577868485726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu3_part2/formula_LiSmGePt2_gen_output1_spg_119_119_struct_000016_spg119_relaxed.cif,-0.9080905,LiSmGePt2_gen_output1_spg_119_119_struct_000016_spg119,6.8,1.4696938456699067
CrystalFormer-alex20,formula_H5IrPb2_gen_output0_spg_107_107_struct_000118_spg107_relaxed.cif,0.9968759,-0.0166668323467311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H5IrPb2_gen_output0_spg_107_107_struct_000118_spg107_relaxed.cif,-0.048906237,H5IrPb2_gen_output0_spg_107_107_struct_000118_spg107,2.75,2.277608394786075
CrystalFormer-alex20,formula_InAu_gen_output4_spg_14_14_struct_000081_spg14_relaxed.cif,0.00043296814,-5.1800128564593016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAu_gen_output4_spg_14_14_struct_000081_spg14_relaxed.cif,-0.14529474,InAu_gen_output4_spg_14_14_struct_000081_spg14,6.25,2.165063509461097
CrystalFormer-alex20,formula_Gd3Tm2As3_gen_output2_spg_193_193_struct_000093_spg193_relaxed.cif,-0.000828173,4.30081961334795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd3Tm2As3_gen_output2_spg_193_193_struct_000093_spg193_relaxed.cif,-1.2577049,Gd3Tm2As3_gen_output2_spg_193_193_struct_000093_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_HfMgSc14_gen_output0_spg_38_38_struct_000012_spg38_relaxed.cif,-0.0014203563,-0.3384385717035814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfMgSc14_gen_output0_spg_38_38_struct_000012_spg38_relaxed.cif,0.043082252,HfMgSc14_gen_output0_spg_38_38_struct_000012_spg38,12.0,0.0
CrystalFormer-alex20,formula_HfCuRh2_gen_output6_spg_225_225_struct_000037_spg225_relaxed.cif,-0.0010867491,-0.85276547479256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuRh2_gen_output6_spg_225_225_struct_000037_spg225_relaxed.cif,-0.68546104,HfCuRh2_gen_output6_spg_225_225_struct_000037_spg225,8.0,0.0
CrystalFormer-alex20,formula_GaCu2O5_gen_output0_spg_31_31_struct_000078_spg31_relaxed.cif,-0.0009589866,-1.0049318401872709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaCu2O5_gen_output0_spg_31_31_struct_000078_spg31_relaxed.cif,-0.94870996,GaCu2O5_gen_output0_spg_31_31_struct_000078_spg31,2.5,1.118033988749895
CrystalFormer-alex20,formula_HgI3_gen_output0_spg_83_83_struct_000015_spg83_relaxed.cif,-0.0024574026,-2.4625420130464297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HgI3_gen_output0_spg_83_83_struct_000015_spg83_relaxed.cif,-0.31805074,HgI3_gen_output0_spg_83_83_struct_000015_spg83,2.25,0.82915619758885
CrystalFormer-alex20,formula_HgBi2PbSeO3_gen_output0_spg_7_7_struct_000093_spg7_relaxed.cif,0.9963145,-0.1169897515286274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HgBi2PbSeO3_gen_output0_spg_7_7_struct_000093_spg7_relaxed.cif,-1.1802696,HgBi2PbSeO3_gen_output0_spg_7_7_struct_000093_spg7,2.5,1.0
CrystalFormer-alex20,formula_H2SeO_gen_output0_spg_154_154_struct_000032_spg154_relaxed.cif,0.99959373,-7.6214021116016015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H2SeO_gen_output0_spg_154_154_struct_000032_spg154_relaxed.cif,-0.19805291,H2SeO_gen_output0_spg_154_154_struct_000032_spg154,1.5,0.5
CrystalFormer-alex20,formula_Hf4Fe4Ir5_gen_output0_spg_87_87_struct_000039_spg87_relaxed.cif,-0.0010125488,-6.081097741787261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4Fe4Ir5_gen_output0_spg_87_87_struct_000039_spg87_relaxed.cif,-0.6474735,Hf4Fe4Ir5_gen_output0_spg_87_87_struct_000039_spg87,7.384615384615385,1.5461347109416754
CrystalFormer-alex20,formula_In2AgBi2_gen_output2_spg_127_127_struct_000091_spg127_relaxed.cif,-0.0020584501,-1.363576488865396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2AgBi2_gen_output2_spg_127_127_struct_000091_spg127_relaxed.cif,-0.018516913,In2AgBi2_gen_output2_spg_127_127_struct_000091_spg127,5.6,1.2
CrystalFormer-alex20,formula_In13Ga2Sn2HgAu_gen_output5_spg_1_1_struct_000098_spg1_relaxed.cif,0.0006349832,-0.1510666573028126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In13Ga2Sn2HgAu_gen_output5_spg_1_1_struct_000098_spg1_relaxed.cif,-0.090568945,In13Ga2Sn2HgAu_gen_output5_spg_1_1_struct_000098_spg1,4.842105263157895,2.906673951891385
CrystalFormer-alex20,formula_H2PtPb_gen_output0_spg_33_33_struct_000035_spg33_relaxed.cif,0.9936681,-2.2100489470887448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H2PtPb_gen_output0_spg_33_33_struct_000035_spg33_relaxed.cif,-0.13365555,H2PtPb_gen_output0_spg_33_33_struct_000035_spg33,2.5,0.8660254037844386
CrystalFormer-alex20,formula_HgPtPb_gen_output0_spg_42_42_struct_000032_spg42_relaxed.cif,-0.00068700314,-0.8799575682396026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HgPtPb_gen_output0_spg_42_42_struct_000032_spg42_relaxed.cif,-0.008115828,HgPtPb_gen_output0_spg_42_42_struct_000032_spg42,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ho4ZnGa12_gen_output0_spg_229_229_struct_000021_spg229_relaxed.cif,-0.00044289976,-0.9698840921348584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho4ZnGa12_gen_output0_spg_229_229_struct_000021_spg229_relaxed.cif,-0.5115545,Ho4ZnGa12_gen_output0_spg_229_229_struct_000021_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_HfCu(SnO)2_gen_output0_spg_152_152_struct_000068_spg152_relaxed.cif,0.9843627,-0.517500446703674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCu(SnO)2_gen_output0_spg_152_152_struct_000068_spg152_relaxed.cif,-1.0452487,HfCu(SnO)2_gen_output0_spg_152_152_struct_000068_spg152,1.6666666666666667,0.4714045207910317
CrystalFormer-alex20,formula_In4Sn3_gen_output0_spg_148_148_struct_000193_spg148_relaxed.cif,0.001132682,-0.0700045912130886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4Sn3_gen_output0_spg_148_148_struct_000193_spg148_relaxed.cif,-0.020788163,In4Sn3_gen_output0_spg_148_148_struct_000193_spg148,6.857142857142857,2.294625486315573
CrystalFormer-alex20,formula_GdTmAs2_gen_output15_spg_166_166_struct_000062_spg166_relaxed.cif,-0.0016999431,-6.601071500842539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmAs2_gen_output15_spg_166_166_struct_000062_spg166_relaxed.cif,-1.5310458,GdTmAs2_gen_output15_spg_166_166_struct_000062_spg166,6.0,0.0
CrystalFormer-alex20,formula_Ho3MgN_gen_output0_spg_221_221_struct_000054_spg221_relaxed.cif,-0.0004409477,-1.3932440485383017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho3MgN_gen_output0_spg_221_221_struct_000054_spg221_relaxed.cif,-0.8550538,Ho3MgN_gen_output0_spg_221_221_struct_000054_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_In2HgBiSb2_gen_output0_spg_26_26_struct_000073_spg26_relaxed.cif,-0.00096051395,-0.4223271507315793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2HgBiSb2_gen_output0_spg_26_26_struct_000073_spg26_relaxed.cif,-0.027101904,In2HgBiSb2_gen_output0_spg_26_26_struct_000073_spg26,5.666666666666667,0.4714045207910316
CrystalFormer-alex20,formula_HfIrPt2_gen_output3_spg_38_38_struct_000078_spg38_relaxed.cif,-0.0011208877,-0.0814752080699243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfIrPt2_gen_output3_spg_38_38_struct_000078_spg38_relaxed.cif,-0.8548826,HfIrPt2_gen_output3_spg_38_38_struct_000078_spg38,8.5,0.8660254037844386
CrystalFormer-alex20,formula_In6AgBi_gen_output0_spg_200_200_struct_000127_spg200_relaxed.cif,1.0207853,-0.8793663167901172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In6AgBi_gen_output0_spg_200_200_struct_000127_spg200_relaxed.cif,-0.016009673,In6AgBi_gen_output0_spg_200_200_struct_000127_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Ga3Hg(BO3)4_gen_output0_spg_155_155_struct_000022_spg155_relaxed.cif,1.0015765,-5.37361258347679e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ga3Hg(BO3)4_gen_output0_spg_155_155_struct_000022_spg155_relaxed.cif,-2.369907,Ga3Hg(BO3)4_gen_output0_spg_155_155_struct_000022_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_GeAuSe2_gen_output1_spg_4_4_struct_000026_spg4_relaxed.cif,0.99491286,-0.88993464968637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeAuSe2_gen_output1_spg_4_4_struct_000026_spg4_relaxed.cif,-0.22984771,GeAuSe2_gen_output1_spg_4_4_struct_000026_spg4,3.5,0.5
CrystalFormer-alex20,formula_InHgBiTe_gen_output3_spg_160_160_struct_000095_spg160_relaxed.cif,-0.00183063,-0.0139222415998793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InHgBiTe_gen_output3_spg_160_160_struct_000095_spg160_relaxed.cif,-0.20679663,InHgBiTe_gen_output3_spg_160_160_struct_000095_spg160,6.0,0.0
CrystalFormer-alex20,formula_In2BiPb_gen_output0_spg_127_127_struct_000199_spg127_relaxed.cif,0.0005337037,-0.7052014859767515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2BiPb_gen_output0_spg_127_127_struct_000199_spg127_relaxed.cif,-0.028137997,In2BiPb_gen_output0_spg_127_127_struct_000199_spg127,10.0,0.0
CrystalFormer-alex20,formula_Hf6InRu_gen_output0_spg_200_200_struct_000036_spg200_relaxed.cif,-0.0009953827,-0.9386123747332722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf6InRu_gen_output0_spg_200_200_struct_000036_spg200_relaxed.cif,-0.24009448,Hf6InRu_gen_output0_spg_200_200_struct_000036_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Ho(ScHg3)2_gen_output7_spg_15_15_struct_000000_spg15_relaxed.cif,-0.0026212707,-0.3338716556507664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho(ScHg3)2_gen_output7_spg_15_15_struct_000000_spg15_relaxed.cif,-0.36088467,Ho(ScHg3)2_gen_output7_spg_15_15_struct_000000_spg15,9.555555555555555,0.6849348892187752
CrystalFormer-alex20,formula_Ir5W_gen_output5_spg_8_8_struct_000002_spg8_relaxed.cif,-0.000700023,-4.111741140843855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ir5W_gen_output5_spg_8_8_struct_000002_spg8_relaxed.cif,-0.25387,Ir5W_gen_output5_spg_8_8_struct_000002_spg8,12.0,0.0
CrystalFormer-alex20,formula_Gd3Tm_gen_output11_spg_194_194_struct_000013_spg194_relaxed.cif,-0.00052364916,-4.2785134538383074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd3Tm_gen_output11_spg_194_194_struct_000013_spg194_relaxed.cif,0.0057560354,Gd3Tm_gen_output11_spg_194_194_struct_000013_spg194,12.0,0.0
CrystalFormer-alex20,formula_GaAsPt_gen_output0_spg_198_198_struct_000135_spg198_relaxed.cif,0.9985404,-0.051184201595659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaAsPt_gen_output0_spg_198_198_struct_000135_spg198_relaxed.cif,-0.5620254,GaAsPt_gen_output0_spg_198_198_struct_000135_spg198,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_GdMg4Ag_gen_output0_spg_51_51_struct_000035_spg51_relaxed.cif,0.00070098415,-1.7470062662471434e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdMg4Ag_gen_output0_spg_51_51_struct_000035_spg51_relaxed.cif,-0.14716275,GdMg4Ag_gen_output0_spg_51_51_struct_000035_spg51,4.5,2.753785273643051
CrystalFormer-alex20,formula_In3Sn2_gen_output0_spg_13_13_struct_000180_spg13_relaxed.cif,0.004584901,-3.977940164830288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3Sn2_gen_output0_spg_13_13_struct_000180_spg13_relaxed.cif,0.023773864,In3Sn2_gen_output0_spg_13_13_struct_000180_spg13,2.4,0.8
CrystalFormer-alex20,formula_Hf5Co2Sb_gen_output1_spg_140_140_struct_000045_spg140_relaxed.cif,-0.00043501705,-1.2856039822267884e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf5Co2Sb_gen_output1_spg_140_140_struct_000045_spg140_relaxed.cif,-0.43840778,Hf5Co2Sb_gen_output1_spg_140_140_struct_000045_spg140,5.5,3.0
CrystalFormer-alex20,formula_In2Ag(BiSe2)3_gen_output10_spg_12_12_struct_000050_spg12_relaxed.cif,0.99606264,-5.14403989710036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2Ag(BiSe2)3_gen_output10_spg_12_12_struct_000050_spg12_relaxed.cif,-0.3089878,In2Ag(BiSe2)3_gen_output10_spg_12_12_struct_000050_spg12,6.0,0.0
CrystalFormer-alex20,formula_GdTm2Zn_gen_output0_spg_57_57_struct_000046_spg57_relaxed.cif,-0.00043786317,-8.180881099423111e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTm2Zn_gen_output0_spg_57_57_struct_000046_spg57_relaxed.cif,-0.1504615,GdTm2Zn_gen_output0_spg_57_57_struct_000046_spg57,7.0,3.3166247903554
CrystalFormer-alex20,formula_InAuO3_gen_output0_spg_161_161_struct_000019_spg161_relaxed.cif,0.99725056,-8.836170751301518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAuO3_gen_output0_spg_161_161_struct_000019_spg161_relaxed.cif,-1.1557106,InAuO3_gen_output0_spg_161_161_struct_000019_spg161,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Gd3TmAl8_gen_output0_spg_156_156_struct_000009_spg156_relaxed.cif,0.00036780536,-1.3756432754355824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd3TmAl8_gen_output0_spg_156_156_struct_000009_spg156_relaxed.cif,-0.51510584,Gd3TmAl8_gen_output0_spg_156_156_struct_000009_spg156,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Hf6NpSn_gen_output0_spg_200_200_struct_000085_spg200_relaxed.cif,0.0005136207,-8.78573149084885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf6NpSn_gen_output0_spg_200_200_struct_000085_spg200_relaxed.cif,-0.027445808,Hf6NpSn_gen_output0_spg_200_200_struct_000085_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_HoZnRh2_gen_output1_spg_225_225_struct_000058_spg225_relaxed.cif,-0.0023015514,-6.152730158411814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoZnRh2_gen_output1_spg_225_225_struct_000058_spg225_relaxed.cif,-0.7275957,HoZnRh2_gen_output1_spg_225_225_struct_000058_spg225,8.0,0.0
CrystalFormer-alex20,formula_In2Te2SeS_gen_output0_spg_26_26_struct_000088_spg26_relaxed.cif,0.99820745,-2.096428593149523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2Te2SeS_gen_output0_spg_26_26_struct_000088_spg26_relaxed.cif,-0.5858505,In2Te2SeS_gen_output0_spg_26_26_struct_000088_spg26,3.6666666666666665,1.1055415967851332
CrystalFormer-alex20,formula_Ir2PtRh_gen_output0_spg_57_57_struct_000041_spg57_relaxed.cif,-0.0010627136,-9.29496922262187e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ir2PtRh_gen_output0_spg_57_57_struct_000041_spg57_relaxed.cif,-0.0015341192,Ir2PtRh_gen_output0_spg_57_57_struct_000041_spg57,12.0,0.0
CrystalFormer-alex20,formula_Hg3Bi2Pb_gen_output0_spg_26_26_struct_000093_spg26_relaxed.cif,-0.0020427294,-0.1536466336971582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hg3Bi2Pb_gen_output0_spg_26_26_struct_000093_spg26_relaxed.cif,-0.027766272,Hg3Bi2Pb_gen_output0_spg_26_26_struct_000093_spg26,7.5,0.9574271077563381
CrystalFormer-alex20,formula_In3Bi2_gen_output3_spg_15_15_struct_000092_spg15_relaxed.cif,-0.0022767521,-0.0644262701164641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3Bi2_gen_output3_spg_15_15_struct_000092_spg15_relaxed.cif,-0.060797065,In3Bi2_gen_output3_spg_15_15_struct_000092_spg15,6.4,0.7999999999999999
CrystalFormer-alex20,formula_HfTcW2_gen_output0_spg_71_71_struct_000079_spg71_relaxed.cif,0.00086579844,-1.191183611960987e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfTcW2_gen_output0_spg_71_71_struct_000079_spg71_relaxed.cif,-0.21342184,HfTcW2_gen_output0_spg_71_71_struct_000079_spg71,8.0,0.0
CrystalFormer-alex20,formula_HfCuO3_gen_output0_spg_161_161_struct_000040_spg161_relaxed.cif,0.00028295815,-3.889065426699216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuO3_gen_output0_spg_161_161_struct_000040_spg161_relaxed.cif,-2.658839,HfCuO3_gen_output0_spg_161_161_struct_000040_spg161,4.8,0.9797958971132713
CrystalFormer-alex20,formula_HoZnPdRh_gen_output6_spg_216_216_struct_000075_spg216_relaxed.cif,-0.0011417046,-0.9428850487867552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoZnPdRh_gen_output6_spg_216_216_struct_000075_spg216_relaxed.cif,-0.76616716,HoZnPdRh_gen_output6_spg_216_216_struct_000075_spg216,8.0,0.0
CrystalFormer-alex20,formula_InPbI3_gen_output0_spg_161_161_struct_000109_spg161_relaxed.cif,1.0005497,-0.054991205382826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InPbI3_gen_output0_spg_161_161_struct_000109_spg161_relaxed.cif,-0.6319258,InPbI3_gen_output0_spg_161_161_struct_000109_spg161,4.8,0.9797958971132713
CrystalFormer-alex20,formula_InFeIr2_gen_output0_spg_47_47_struct_000079_spg47_relaxed.cif,-0.00038660318,-6.443379203791999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InFeIr2_gen_output0_spg_47_47_struct_000079_spg47_relaxed.cif,-0.008188859,InFeIr2_gen_output0_spg_47_47_struct_000079_spg47,9.0,1.7320508075688772
CrystalFormer-alex20,formula_GdTm3Pt4_gen_output0_spg_42_42_struct_000014_spg42_relaxed.cif,-0.0005505234,-8.68280081277445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTm3Pt4_gen_output0_spg_42_42_struct_000014_spg42_relaxed.cif,-1.0679744,GdTm3Pt4_gen_output0_spg_42_42_struct_000014_spg42,6.0,0.0
CrystalFormer-alex20,formula_Ho5ZnRh2_gen_output0_spg_140_140_struct_000061_spg140_relaxed.cif,-0.0016692318,-1.7111327394445268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho5ZnRh2_gen_output0_spg_140_140_struct_000061_spg140_relaxed.cif,-0.51934135,Ho5ZnRh2_gen_output0_spg_140_140_struct_000061_spg140,3.25,2.48746859276655
CrystalFormer-alex20,formula_Hf3CdPt4_gen_output0_spg_51_51_struct_000048_spg51_relaxed.cif,-0.0013053231,-0.8914342966410767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf3CdPt4_gen_output0_spg_51_51_struct_000048_spg51_relaxed.cif,-0.9748895,Hf3CdPt4_gen_output0_spg_51_51_struct_000048_spg51,8.0,0.8660254037844386
CrystalFormer-alex20,formula_Hf2Cu(SnO2)2_gen_output6_spg_15_15_struct_000095_spg15_relaxed.cif,0.9982002,-0.6074920089540041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2Cu(SnO2)2_gen_output6_spg_15_15_struct_000095_spg15_relaxed.cif,-2.1338298,Hf2Cu(SnO2)2_gen_output6_spg_15_15_struct_000095_spg15,1.7777777777777777,0.785674201318386
CrystalFormer-alex20,formula_GaHgSe_gen_output0_spg_4_4_struct_000011_spg4_relaxed.cif,-0.00042064115,-0.7344899404575373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaHgSe_gen_output0_spg_4_4_struct_000011_spg4_relaxed.cif,-0.4468885,GaHgSe_gen_output0_spg_4_4_struct_000011_spg4,3.6666666666666665,0.4714045207910317
CrystalFormer-alex20,formula_In4AgBi_gen_output0_spg_141_141_struct_000195_spg141_relaxed.cif,-0.0013310239,-0.7278754893608863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4AgBi_gen_output0_spg_141_141_struct_000195_spg141_relaxed.cif,-0.028005809,In4AgBi_gen_output0_spg_141_141_struct_000195_spg141,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_InFeF3_gen_output0_spg_161_161_struct_000102_spg161_relaxed.cif,0.99813044,-3.0371283581039497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InFeF3_gen_output0_spg_161_161_struct_000102_spg161_relaxed.cif,-2.2816582,InFeF3_gen_output0_spg_161_161_struct_000102_spg161,3.0,1.5491933384829668
CrystalFormer-alex20,formula_Ho2ZnIn2Rh5_gen_output2_spg_127_127_struct_000058_spg127_relaxed.cif,-0.000937406,-1.2665939450208812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2ZnIn2Rh5_gen_output2_spg_127_127_struct_000058_spg127_relaxed.cif,-0.60921514,Ho2ZnIn2Rh5_gen_output2_spg_127_127_struct_000058_spg127,6.8,1.469693845669907
CrystalFormer-alex20,formula_Ho5(ScCo)2_gen_output0_spg_64_64_struct_000070_spg64_relaxed.cif,-0.0025896467,-2.110295910277308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho5(ScCo)2_gen_output0_spg_64_64_struct_000070_spg64_relaxed.cif,-0.13179575,Ho5(ScCo)2_gen_output0_spg_64_64_struct_000070_spg64,4.222222222222222,3.2241373618993134
CrystalFormer-alex20,formula_Hf2(ThSn)3_gen_output0_spg_193_193_struct_000152_spg193_relaxed.cif,0.0009910427,5.2286844846414494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2(ThSn)3_gen_output0_spg_193_193_struct_000152_spg193_relaxed.cif,-0.46449283,Hf2(ThSn)3_gen_output0_spg_193_193_struct_000152_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_HoMg2Zn_gen_output1_spg_11_11_struct_000056_spg11_relaxed.cif,-0.0017105415,-1.336929736048695e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoMg2Zn_gen_output1_spg_11_11_struct_000056_spg11_relaxed.cif,-0.22064018,HoMg2Zn_gen_output1_spg_11_11_struct_000056_spg11,5.0,2.345207879911715
CrystalFormer-alex20,formula_Hf2Si_gen_output0_spg_140_140_struct_000174_spg140_relaxed.cif,0.0004320033,-1.0582921353418073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2Si_gen_output0_spg_140_140_struct_000174_spg140_relaxed.cif,-0.69497263,Hf2Si_gen_output0_spg_140_140_struct_000174_spg140,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_In(CoH)3_gen_output0_spg_176_176_struct_000070_spg176_relaxed.cif,-0.00047487766,-2.544147960232784e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In(CoH)3_gen_output0_spg_176_176_struct_000070_spg176_relaxed.cif,-0.020025969,In(CoH)3_gen_output0_spg_176_176_struct_000070_spg176,4.142857142857143,2.799416848895061
CrystalFormer-alex20,formula_InGa2GeAu11_gen_output0_spg_3_3_struct_000058_spg3_relaxed.cif,0.00064306706,-0.4469165645463362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InGa2GeAu11_gen_output0_spg_3_3_struct_000058_spg3_relaxed.cif,-0.04044655,InGa2GeAu11_gen_output0_spg_3_3_struct_000058_spg3,4.933333333333334,2.2050447211388304
CrystalFormer-alex20,formula_In6AgHg2Bi_gen_output0_spg_14_14_struct_000083_spg14_relaxed.cif,-0.00076022,-0.3772782657910021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In6AgHg2Bi_gen_output0_spg_14_14_struct_000083_spg14_relaxed.cif,-0.04595971,In6AgHg2Bi_gen_output0_spg_14_14_struct_000083_spg14,5.0,2.280350850198276
CrystalFormer-alex20,formula_Gd2Be_gen_output0_spg_205_205_struct_000026_spg205_relaxed.cif,-0.0002645217,-2.108661477224884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd2Be_gen_output0_spg_205_205_struct_000026_spg205_relaxed.cif,0.5861145,Gd2Be_gen_output0_spg_205_205_struct_000026_spg205,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Gd2BrN_gen_output0_spg_194_194_struct_000042_spg194_relaxed.cif,-0.0005782172,4.306571447664004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd2BrN_gen_output0_spg_194_194_struct_000042_spg194_relaxed.cif,-1.7472932,Gd2BrN_gen_output0_spg_194_194_struct_000042_spg194,4.5,1.5
CrystalFormer-alex20,formula_HoLuNiIr_gen_output2_spg_216_216_struct_000046_spg216_relaxed.cif,-0.0007502921,-1.181173934803576e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoLuNiIr_gen_output2_spg_216_216_struct_000046_spg216_relaxed.cif,-0.74338245,HoLuNiIr_gen_output2_spg_216_216_struct_000046_spg216,8.0,0.0
CrystalFormer-alex20,formula_In5(BiAu)2_gen_output0_spg_46_46_struct_000048_spg46_relaxed.cif,-0.0012332499,-0.6693069386824335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In5(BiAu)2_gen_output0_spg_46_46_struct_000048_spg46_relaxed.cif,-0.14838666,In5(BiAu)2_gen_output0_spg_46_46_struct_000048_spg46,3.111111111111111,1.5947444549341472
CrystalFormer-alex20,formula_In6AgBi2_gen_output0_spg_162_162_struct_000049_spg162_relaxed.cif,-0.0016750209,-1.3184189651122038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In6AgBi2_gen_output0_spg_162_162_struct_000049_spg162_relaxed.cif,-0.039044052,In6AgBi2_gen_output0_spg_162_162_struct_000049_spg162,7.333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_HoTl2ZnBr6_gen_output1_spg_14_14_struct_000016_spg14_relaxed.cif,0.9974936,-1.707076626125884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoTl2ZnBr6_gen_output1_spg_14_14_struct_000016_spg14_relaxed.cif,-1.5427058,HoTl2ZnBr6_gen_output1_spg_14_14_struct_000016_spg14,2.8,2.1354156504062622
CrystalFormer-alex20,formula_Hg2PtPb8_gen_output0_spg_12_12_struct_000149_spg12_relaxed.cif,-0.0022111982,-1.2926064041666194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hg2PtPb8_gen_output0_spg_12_12_struct_000149_spg12_relaxed.cif,-0.07544926,Hg2PtPb8_gen_output0_spg_12_12_struct_000149_spg12,4.7272727272727275,3.1069104528427385
CrystalFormer-alex20,formula_Ho3Mg2Pt3_gen_output0_spg_193_193_struct_000135_spg193_relaxed.cif,-0.001421582,-5.359564521856457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho3Mg2Pt3_gen_output0_spg_193_193_struct_000135_spg193_relaxed.cif,-1.0222872,Ho3Mg2Pt3_gen_output0_spg_193_193_struct_000135_spg193,7.25,1.7853571071357126
CrystalFormer-alex20,formula_Hf6SnIr_gen_output0_spg_200_200_struct_000073_spg200_relaxed.cif,-0.00015977025,-0.8204694949643683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf6SnIr_gen_output0_spg_200_200_struct_000073_spg200_relaxed.cif,-0.4657022,Hf6SnIr_gen_output0_spg_200_200_struct_000073_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_GaWO5F_gen_output0_spg_7_7_struct_000050_spg7_relaxed.cif,1.0008466,-0.3074943242137393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaWO5F_gen_output0_spg_7_7_struct_000050_spg7_relaxed.cif,-1.1759628,GaWO5F_gen_output0_spg_7_7_struct_000050_spg7,1.625,0.8569568250501305
CrystalFormer-alex20,formula_Hf2Fe3Tc_gen_output3_spg_166_166_struct_000079_spg166_relaxed.cif,-0.0011274703,-1.3125620915665256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2Fe3Tc_gen_output3_spg_166_166_struct_000079_spg166_relaxed.cif,-0.35014015,Hf2Fe3Tc_gen_output3_spg_166_166_struct_000079_spg166,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Hf3Pt_gen_output0_spg_223_223_struct_000026_spg223_relaxed.cif,-0.0012504086,-7.70568283785452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf3Pt_gen_output0_spg_223_223_struct_000026_spg223_relaxed.cif,-0.6218724,Hf3Pt_gen_output0_spg_223_223_struct_000026_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_GdTmGa6_gen_output0_spg_200_200_struct_000125_spg200_relaxed.cif,-0.0006598942,-1.5802105065343532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmGa6_gen_output0_spg_200_200_struct_000125_spg200_relaxed.cif,-0.5036112,GdTmGa6_gen_output0_spg_200_200_struct_000125_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_HgBiPb2_gen_output0_spg_6_6_struct_000029_spg6_relaxed.cif,-0.0010128357,-0.7468424756334746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HgBiPb2_gen_output0_spg_6_6_struct_000029_spg6_relaxed.cif,-0.03817831,HgBiPb2_gen_output0_spg_6_6_struct_000029_spg6,9.0,1.0
CrystalFormer-alex20,formula_GaSiO5F_gen_output0_spg_9_9_struct_000095_spg9_relaxed.cif,1.000568,-0.9999222929264714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaSiO5F_gen_output0_spg_9_9_struct_000095_spg9_relaxed.cif,-1.5845786,GaSiO5F_gen_output0_spg_9_9_struct_000095_spg9,2.0,1.0
CrystalFormer-alex20,formula_In9(Sn3Pb2)2_gen_output6_spg_2_2_struct_000099_spg2_relaxed.cif,0.00010545552,-5.6234462139858144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In9(Sn3Pb2)2_gen_output6_spg_2_2_struct_000099_spg2_relaxed.cif,-0.03604342,In9(Sn3Pb2)2_gen_output6_spg_2_2_struct_000099_spg2,6.421052631578948,1.9819126719750244
CrystalFormer-alex20,formula_Gd3BiH_gen_output0_spg_221_221_struct_000050_spg221_relaxed.cif,-0.0005678721,-9.43580795958583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd3BiH_gen_output0_spg_221_221_struct_000050_spg221_relaxed.cif,-0.9301865,Gd3BiH_gen_output0_spg_221_221_struct_000050_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_Hf3Cu3Sb4_gen_output0_spg_220_220_struct_000020_spg220_relaxed.cif,0.0009795651,-1.131033539138628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf3Cu3Sb4_gen_output0_spg_220_220_struct_000020_spg220_relaxed.cif,-0.35366774,Hf3Cu3Sb4_gen_output0_spg_220_220_struct_000020_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_In4(AgBi)3_gen_output0_spg_220_220_struct_000070_spg220_relaxed.cif,-0.0012915283,3.622256715406415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4(AgBi)3_gen_output0_spg_220_220_struct_000070_spg220_relaxed.cif,-0.043315902,In4(AgBi)3_gen_output0_spg_220_220_struct_000070_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_In12Bi7Pb_gen_output4_spg_148_148_struct_000076_spg148_relaxed.cif,-0.0010022521,-0.3099549807892622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In12Bi7Pb_gen_output4_spg_148_148_struct_000076_spg148_relaxed.cif,-0.016776547,In12Bi7Pb_gen_output4_spg_148_148_struct_000076_spg148,8.4,1.8
CrystalFormer-alex20,formula_GaHgSe2_gen_output0_spg_33_33_struct_000032_spg33_relaxed.cif,0.99714804,-0.0156424683872624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaHgSe2_gen_output0_spg_33_33_struct_000032_spg33_relaxed.cif,-0.28907776,GaHgSe2_gen_output0_spg_33_33_struct_000032_spg33,2.5,0.5
CrystalFormer-alex20,formula_Ho2PbS4_gen_output1_spg_227_227_struct_000009_spg227_relaxed.cif,1.0011387,-2.099720051274585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2PbS4_gen_output1_spg_227_227_struct_000009_spg227_relaxed.cif,-1.8841579,Ho2PbS4_gen_output1_spg_227_227_struct_000009_spg227,4.571428571428571,0.9035079029052512
CrystalFormer-alex20,formula_Ga2Co2Cu_gen_output2_spg_127_127_struct_000082_spg127_relaxed.cif,-7.998198e-05,-5.758808718449285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ga2Co2Cu_gen_output2_spg_127_127_struct_000082_spg127_relaxed.cif,-0.18143034,Ga2Co2Cu_gen_output2_spg_127_127_struct_000082_spg127,8.0,3.03315017762062
CrystalFormer-alex20,formula_Hf6CdSb_gen_output0_spg_200_200_struct_000007_spg200_relaxed.cif,-0.0019022301,5.417551196394408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf6CdSb_gen_output0_spg_200_200_struct_000007_spg200_relaxed.cif,-0.15104845,Hf6CdSb_gen_output0_spg_200_200_struct_000007_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_In2Sn2BiPb2_gen_output0_spg_6_6_struct_000081_spg6_relaxed.cif,0.00025083497,-0.7329257405503681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2Sn2BiPb2_gen_output0_spg_6_6_struct_000081_spg6_relaxed.cif,0.01385884,In2Sn2BiPb2_gen_output0_spg_6_6_struct_000081_spg6,9.142857142857142,0.8329931278350429
CrystalFormer-alex20,formula_HoScTeAs_gen_output0_spg_160_160_struct_000062_spg160_relaxed.cif,-8.1475824e-05,-0.0120796857765443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoScTeAs_gen_output0_spg_160_160_struct_000062_spg160_relaxed.cif,-1.477939,HoScTeAs_gen_output0_spg_160_160_struct_000062_spg160,4.5,1.5
CrystalFormer-alex20,formula_Gd3ScO_gen_output11_spg_221_221_struct_000026_spg221_relaxed.cif,-0.0020243227,-1.066898989140167e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd3ScO_gen_output11_spg_221_221_struct_000026_spg221_relaxed.cif,-1.3061534,Gd3ScO_gen_output11_spg_221_221_struct_000026_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_InSn2Bi_gen_output0_spg_65_65_struct_000097_spg65_relaxed.cif,0.0004809834,-1.199009073037855e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InSn2Bi_gen_output0_spg_65_65_struct_000097_spg65_relaxed.cif,-0.055313244,InSn2Bi_gen_output0_spg_65_65_struct_000097_spg65,6.0,0.0
CrystalFormer-alex20,formula_GeTe2Au_gen_output0_spg_33_33_struct_000023_spg33_relaxed.cif,0.9995992,-0.2990207442345311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeTe2Au_gen_output0_spg_33_33_struct_000023_spg33_relaxed.cif,-0.2429946,GeTe2Au_gen_output0_spg_33_33_struct_000023_spg33,2.5,0.8660254037844386
CrystalFormer-alex20,formula_In8Sb3_gen_output3_spg_148_148_struct_000088_spg148_relaxed.cif,-0.000765197,-0.6139695610014553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In8Sb3_gen_output3_spg_148_148_struct_000088_spg148_relaxed.cif,0.0015929043,In8Sb3_gen_output3_spg_148_148_struct_000088_spg148,5.090909090909091,0.668042657122685
CrystalFormer-alex20,formula_Hg2PtPb_gen_output0_spg_13_13_struct_000088_spg13_relaxed.cif,-0.0004167296,-6.644804018436416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hg2PtPb_gen_output0_spg_13_13_struct_000088_spg13_relaxed.cif,-0.10578102,Hg2PtPb_gen_output0_spg_13_13_struct_000088_spg13,3.5,2.0615528128088303
CrystalFormer-alex20,formula_HoSc2Zn_gen_output1_spg_71_71_struct_000080_spg71_relaxed.cif,-0.0024987273,-0.4698782979764447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoSc2Zn_gen_output1_spg_71_71_struct_000080_spg71_relaxed.cif,-0.16234148,HoSc2Zn_gen_output1_spg_71_71_struct_000080_spg71,4.0,2.449489742783178
CrystalFormer-alex20,formula_Ho3SbS3_gen_output0_spg_148_148_struct_000149_spg148_relaxed.cif,1.0004112,-1.1995638291981542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho3SbS3_gen_output0_spg_148_148_struct_000149_spg148_relaxed.cif,-2.0749943,Ho3SbS3_gen_output0_spg_148_148_struct_000149_spg148,4.285714285714286,0.6998542122237652
CrystalFormer-alex20,formula_GdTmGa4_gen_output0_spg_47_47_struct_000061_spg47_relaxed.cif,-0.00086830184,-1.1264726233698045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmGa4_gen_output0_spg_47_47_struct_000061_spg47_relaxed.cif,-0.6355044,GdTmGa4_gen_output0_spg_47_47_struct_000061_spg47,6.0,4.242640687119285
CrystalFormer-alex20,formula_In3H2_gen_output0_spg_167_167_struct_000052_spg167_relaxed.cif,-0.0017587245,-10.148499316231472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3H2_gen_output0_spg_167_167_struct_000052_spg167_relaxed.cif,-0.0025671571,In3H2_gen_output0_spg_167_167_struct_000052_spg167,2.4,0.48989794855663565
CrystalFormer-alex20,formula_In2AuO4_gen_output0_spg_88_88_struct_000049_spg88_relaxed.cif,0.99890006,-7.433261722893128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2AuO4_gen_output0_spg_88_88_struct_000049_spg88_relaxed.cif,-1.5447803,In2AuO4_gen_output0_spg_88_88_struct_000049_spg88,4.571428571428571,0.9035079029052513
CrystalFormer-alex20,formula_HgAsCl2_gen_output0_spg_33_33_struct_000027_spg33_relaxed.cif,0.0028545558,-0.1969658749638481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HgAsCl2_gen_output0_spg_33_33_struct_000027_spg33_relaxed.cif,-0.6665094,HgAsCl2_gen_output0_spg_33_33_struct_000027_spg33,1.5,0.5
CrystalFormer-alex20,formula_Hf4CoCu_gen_output0_spg_97_97_struct_000006_spg97_relaxed.cif,-0.0007561371,-0.0275961603954204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4CoCu_gen_output0_spg_97_97_struct_000006_spg97_relaxed.cif,-0.2634231,Hf4CoCu_gen_output0_spg_97_97_struct_000006_spg97,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_HoZn5Te8_gen_output1_spg_82_82_struct_000068_spg82_relaxed.cif,0.9964137,-0.0078521181917897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoZn5Te8_gen_output1_spg_82_82_struct_000068_spg82_relaxed.cif,-0.65049696,HoZn5Te8_gen_output1_spg_82_82_struct_000068_spg82,3.4285714285714284,1.4982983545287878
CrystalFormer-alex20,formula_GeIr(AuS2)2_gen_output6_spg_1_1_struct_000043_spg1_relaxed.cif,0.0005340129,-0.1105391071138259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeIr(AuS2)2_gen_output6_spg_1_1_struct_000043_spg1_relaxed.cif,-0.53494394,GeIr(AuS2)2_gen_output6_spg_1_1_struct_000043_spg1,2.75,0.6614378277661477
CrystalFormer-alex20,formula_GaH4Se_gen_output0_spg_174_174_struct_000007_spg174_relaxed.cif,0.9782157,-5.7617536119995005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaH4Se_gen_output0_spg_174_174_struct_000007_spg174_relaxed.cif,0.17332673,GaH4Se_gen_output0_spg_174_174_struct_000007_spg174,2.0,1.8257418583505538
CrystalFormer-alex20,formula_In4AgHg2Bi_gen_output0_spg_55_55_struct_000040_spg55_relaxed.cif,-0.0011909641,-0.5221002592165014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4AgHg2Bi_gen_output0_spg_55_55_struct_000040_spg55_relaxed.cif,-0.010612711,In4AgHg2Bi_gen_output0_spg_55_55_struct_000040_spg55,6.25,1.984313483298443
CrystalFormer-alex20,formula_H2PtAu_gen_output0_spg_33_33_struct_000046_spg33_relaxed.cif,-0.00034736097,-0.3166205115876691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H2PtAu_gen_output0_spg_33_33_struct_000046_spg33_relaxed.cif,-0.011654779,H2PtAu_gen_output0_spg_33_33_struct_000046_spg33,2.5,0.8660254037844386
CrystalFormer-alex20,formula_Hf2CuO6_gen_output0_spg_136_136_struct_000081_spg136_relaxed.cif,0.30372754,-5.559030715944596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2CuO6_gen_output0_spg_136_136_struct_000081_spg136_relaxed.cif,-3.1529477,Hf2CuO6_gen_output0_spg_136_136_struct_000081_spg136,2.2857142857142856,1.0301575072754254
CrystalFormer-alex20,formula_GaHgAs_gen_output0_spg_186_186_struct_000189_spg186_relaxed.cif,0.9973004,-0.9565062223121904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaHgAs_gen_output0_spg_186_186_struct_000189_spg186_relaxed.cif,-0.046968758,GaHgAs_gen_output0_spg_186_186_struct_000189_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_InBi3_gen_output0_spg_155_155_struct_000193_spg155_relaxed.cif,0.0007287301,-6.7554741762711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InBi3_gen_output0_spg_155_155_struct_000193_spg155_relaxed.cif,-0.034942716,InBi3_gen_output0_spg_155_155_struct_000193_spg155,6.0,0.0
CrystalFormer-alex20,formula_In3I2_gen_output0_spg_43_43_struct_000015_spg43_relaxed.cif,8.8285655e-05,-0.0079038742017417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3I2_gen_output0_spg_43_43_struct_000015_spg43_relaxed.cif,-0.24193685,In3I2_gen_output0_spg_43_43_struct_000015_spg43,6.0,1.0954451150103321
CrystalFormer-alex20,formula_Ga7Ir3_gen_output0_spg_186_186_struct_000092_spg186_relaxed.cif,-0.00089458376,-1.3035033435037525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ga7Ir3_gen_output0_spg_186_186_struct_000092_spg186_relaxed.cif,-0.4639132,Ga7Ir3_gen_output0_spg_186_186_struct_000092_spg186,6.0,1.3416407864998738
CrystalFormer-alex20,formula_Ir5Os_gen_output0_spg_182_182_struct_000004_spg182_relaxed.cif,-0.00015206635,3.725625191728305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ir5Os_gen_output0_spg_182_182_struct_000004_spg182_relaxed.cif,-0.007160932,Ir5Os_gen_output0_spg_182_182_struct_000004_spg182,12.0,0.0
CrystalFormer-alex20,formula_In2SnPb_gen_output0_spg_160_160_struct_000176_spg160_relaxed.cif,0.00027043,-1.114428772656043e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2SnPb_gen_output0_spg_160_160_struct_000176_spg160_relaxed.cif,-0.018437907,In2SnPb_gen_output0_spg_160_160_struct_000176_spg160,12.0,0.0
CrystalFormer-alex20,formula_InAgSe_gen_output2_spg_4_4_struct_000006_spg4_relaxed.cif,0.0023698956,-0.0825956369615429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAgSe_gen_output2_spg_4_4_struct_000006_spg4_relaxed.cif,-0.029159337,InAgSe_gen_output2_spg_4_4_struct_000006_spg4,5.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Hf4Zn2In5_gen_output0_spg_10_10_struct_000003_spg10_relaxed.cif,-0.0013816208,-8.022453557938054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4Zn2In5_gen_output0_spg_10_10_struct_000003_spg10_relaxed.cif,-0.18877107,Hf4Zn2In5_gen_output0_spg_10_10_struct_000003_spg10,7.2727272727272725,4.002065582373661
CrystalFormer-alex20,formula_GeSbAs_gen_output0_spg_19_19_struct_000010_spg19_relaxed.cif,0.0007889308,-0.6231089104922015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeSbAs_gen_output0_spg_19_19_struct_000010_spg19_relaxed.cif,0.015100017,GeSbAs_gen_output0_spg_19_19_struct_000010_spg19,3.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_HoScZnOs_gen_output0_spg_99_99_struct_000070_spg99_relaxed.cif,-0.0014218986,-0.0620388540640436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoScZnOs_gen_output0_spg_99_99_struct_000070_spg99_relaxed.cif,-0.3816498,HoScZnOs_gen_output0_spg_99_99_struct_000070_spg99,8.5,0.5
CrystalFormer-alex20,formula_In3HgBiTe3_gen_output0_spg_31_31_struct_000088_spg31_relaxed.cif,-0.002367802,-0.7727431295067158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3HgBiTe3_gen_output0_spg_31_31_struct_000088_spg31_relaxed.cif,-0.25068823,In3HgBiTe3_gen_output0_spg_31_31_struct_000088_spg31,6.0,0.0
CrystalFormer-alex20,formula_InBi_gen_output0_spg_88_88_struct_000070_spg88_relaxed.cif,0.00047843158,-0.2966137853823026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InBi_gen_output0_spg_88_88_struct_000070_spg88_relaxed.cif,-0.026176736,InBi_gen_output0_spg_88_88_struct_000070_spg88,8.0,0.0
CrystalFormer-alex20,formula_HfGaCu2_gen_output1_spg_6_6_struct_000040_spg6_relaxed.cif,-0.0012463704,-1.5129165459840694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfGaCu2_gen_output1_spg_6_6_struct_000040_spg6_relaxed.cif,-0.29384974,HfGaCu2_gen_output1_spg_6_6_struct_000040_spg6,5.5,1.6583123951777
CrystalFormer-alex20,formula_HoEr4In3_gen_output1_spg_31_31_struct_000009_spg31_relaxed.cif,0.0005998239,-0.009823300607379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoEr4In3_gen_output1_spg_31_31_struct_000009_spg31_relaxed.cif,-0.35347927,HoEr4In3_gen_output1_spg_31_31_struct_000009_spg31,11.75,0.4330127018922193
CrystalFormer-alex20,formula_In4Sn_gen_output1_spg_36_36_struct_000098_spg36_relaxed.cif,0.0016143546,-0.1079681786832102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4Sn_gen_output1_spg_36_36_struct_000098_spg36_relaxed.cif,-0.0536761,In4Sn_gen_output1_spg_36_36_struct_000098_spg36,8.8,0.39999999999999997
CrystalFormer-alex20,formula_GdTmAs_gen_output0_spg_40_40_struct_000027_spg40_relaxed.cif,-0.0007450357,-0.1194785471476381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmAs_gen_output0_spg_40_40_struct_000027_spg40_relaxed.cif,-0.9708284,GdTmAs_gen_output0_spg_40_40_struct_000027_spg40,4.0,1.632993161855452
CrystalFormer-alex20,formula_InAgBiBr6_gen_output0_spg_163_163_struct_000060_spg163_relaxed.cif,0.9990469,-2.7710863340596097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAgBiBr6_gen_output0_spg_163_163_struct_000060_spg163_relaxed.cif,-0.6825962,InAgBiBr6_gen_output0_spg_163_163_struct_000060_spg163,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Hf9H4_gen_output0_spg_87_87_struct_000089_spg87_relaxed.cif,-0.0015573986,-0.6987807363460085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf9H4_gen_output0_spg_87_87_struct_000089_spg87_relaxed.cif,-0.24651308,Hf9H4_gen_output0_spg_87_87_struct_000089_spg87,3.230769230769231,2.292256065500206
CrystalFormer-alex20,formula_Ir3Os2_gen_output0_spg_43_43_struct_000010_spg43_relaxed.cif,-0.001196295,-2.599004578577916e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ir3Os2_gen_output0_spg_43_43_struct_000010_spg43_relaxed.cif,0.03128153,Ir3Os2_gen_output0_spg_43_43_struct_000010_spg43,10.4,0.48989794855663565
CrystalFormer-alex20,formula_HoSc3_gen_output8_spg_221_221_struct_000033_spg221_relaxed.cif,-0.0011563227,-1.177583405713616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoSc3_gen_output8_spg_221_221_struct_000033_spg221_relaxed.cif,0.008803144,HoSc3_gen_output8_spg_221_221_struct_000033_spg221,12.0,0.0
CrystalFormer-alex20,formula_Gd2InCo2_gen_output1_spg_65_65_struct_000052_spg65_relaxed.cif,-0.0010208115,-5.315793806833303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd2InCo2_gen_output1_spg_65_65_struct_000052_spg65_relaxed.cif,-0.34213245,Gd2InCo2_gen_output1_spg_65_65_struct_000052_spg65,3.6,1.9595917942265426
CrystalFormer-alex20,formula_In6PbI8_gen_output0_spg_147_147_struct_000102_spg147_relaxed.cif,0.9976802,-0.268024542496993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In6PbI8_gen_output0_spg_147_147_struct_000102_spg147_relaxed.cif,-0.49613133,In6PbI8_gen_output0_spg_147_147_struct_000102_spg147,4.0,2.1908902300206643
CrystalFormer-alex20,formula_GdThBi_gen_output0_spg_107_107_struct_000082_spg107_relaxed.cif,-0.00068747625,-0.7524144516504229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdThBi_gen_output0_spg_107_107_struct_000082_spg107_relaxed.cif,-0.628785,GdThBi_gen_output0_spg_107_107_struct_000082_spg107,10.0,0.0
CrystalFormer-alex20,formula_Hf3GaCu_gen_output0_spg_46_46_struct_000022_spg46_relaxed.cif,-0.0012915954,-1.0723050478028229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf3GaCu_gen_output0_spg_46_46_struct_000022_spg46_relaxed.cif,-0.32533354,Hf3GaCu_gen_output0_spg_46_46_struct_000022_spg46,4.0,1.2649110640673518
CrystalFormer-alex20,formula_HfZrSe3_gen_output3_spg_11_11_struct_000062_spg11_relaxed.cif,-0.0015469193,-1.133933749757424e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfZrSe3_gen_output3_spg_11_11_struct_000062_spg11_relaxed.cif,-1.6255505,HfZrSe3_gen_output3_spg_11_11_struct_000062_spg11,4.6,1.0198039027185568
CrystalFormer-alex20,formula_InBi2Pb_gen_output1_spg_186_186_struct_000090_spg186_relaxed.cif,0.0010387525,-0.207714570876117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InBi2Pb_gen_output1_spg_186_186_struct_000090_spg186_relaxed.cif,0.0069375336,InBi2Pb_gen_output1_spg_186_186_struct_000090_spg186,6.0,0.0
CrystalFormer-alex20,formula_In2AgHg2Bi_gen_output4_spg_15_15_struct_000069_spg15_relaxed.cif,-0.0018011741,-0.4459940927972207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2AgHg2Bi_gen_output4_spg_15_15_struct_000069_spg15_relaxed.cif,-0.008112654,In2AgHg2Bi_gen_output4_spg_15_15_struct_000069_spg15,5.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_HfTh2MnN5_gen_output0_spg_36_36_struct_000028_spg36_relaxed.cif,0.0013854951,-0.0501769530547267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfTh2MnN5_gen_output0_spg_36_36_struct_000028_spg36_relaxed.cif,-1.5261397,HfTh2MnN5_gen_output0_spg_36_36_struct_000028_spg36,3.4444444444444446,2.266230894930127
CrystalFormer-alex20,formula_In3AgBi_gen_output0_spg_167_167_struct_000164_spg167_relaxed.cif,1.0067391,-1.0817607542689336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3AgBi_gen_output0_spg_167_167_struct_000164_spg167_relaxed.cif,-0.010789111,In3AgBi_gen_output0_spg_167_167_struct_000164_spg167,3.2,2.85657137141714
CrystalFormer-alex20,formula_GdTmIn_gen_output2_spg_107_107_struct_000015_spg107_relaxed.cif,0.00012839586,-0.0152065254778925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmIn_gen_output2_spg_107_107_struct_000015_spg107_relaxed.cif,-0.34062946,GdTmIn_gen_output2_spg_107_107_struct_000015_spg107,10.666666666666666,1.8856180831641267
CrystalFormer-alex20,formula_In2Ag3Hg2_gen_output0_spg_66_66_struct_000022_spg66_relaxed.cif,2.2031367e-05,-0.7628546812986667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2Ag3Hg2_gen_output0_spg_66_66_struct_000022_spg66_relaxed.cif,0.00021123886,In2Ag3Hg2_gen_output0_spg_66_66_struct_000022_spg66,5.714285714285714,1.2777531299998799
CrystalFormer-alex20,formula_GdUMn_gen_output14_spg_62_62_struct_000086_spg62_relaxed.cif,-0.0008263737,-0.4120611710327942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdUMn_gen_output14_spg_62_62_struct_000086_spg62_relaxed.cif,-0.028441459,GdUMn_gen_output14_spg_62_62_struct_000086_spg62,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Ho2Zn5Pd2_gen_output12_spg_139_139_struct_000063_spg139_relaxed.cif,-6.689876e-05,-1.2796118900329287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2Zn5Pd2_gen_output12_spg_139_139_struct_000063_spg139_relaxed.cif,-0.54951406,Ho2Zn5Pd2_gen_output12_spg_139_139_struct_000063_spg139,6.666666666666667,2.8674417556808756
CrystalFormer-alex20,formula_InSnBi_gen_output0_spg_4_4_struct_000021_spg4_relaxed.cif,0.0018785298,-1.160401327002747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InSnBi_gen_output0_spg_4_4_struct_000021_spg4_relaxed.cif,-0.029841155,InSnBi_gen_output0_spg_4_4_struct_000021_spg4,7.666666666666667,2.8674417556808756
CrystalFormer-alex20,formula_Ho3Tm_gen_output0_spg_191_191_struct_000002_spg191_relaxed.cif,-0.000932388,-0.430094113309401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho3Tm_gen_output0_spg_191_191_struct_000002_spg191_relaxed.cif,0.029771566,Ho3Tm_gen_output0_spg_191_191_struct_000002_spg191,9.0,3.082207001484488
CrystalFormer-alex20,formula_GdTm2_gen_output17_spg_62_62_struct_000046_spg62_relaxed.cif,-0.00061643496,-1.111342041181448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTm2_gen_output17_spg_62_62_struct_000046_spg62_relaxed.cif,0.014288798,GdTm2_gen_output17_spg_62_62_struct_000046_spg62,9.333333333333334,2.8674417556808756
CrystalFormer-alex20,formula_InAgHgBi_gen_output0_spg_8_8_struct_000053_spg8_relaxed.cif,-0.002182383,-0.3393382078315883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAgHgBi_gen_output0_spg_8_8_struct_000053_spg8_relaxed.cif,-0.0020103306,InAgHgBi_gen_output0_spg_8_8_struct_000053_spg8,5.0,1.0
CrystalFormer-alex20,formula_Ho5Pt3_gen_output1_spg_140_140_struct_000050_spg140_relaxed.cif,-0.0010915026,-1.1100582638310064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho5Pt3_gen_output1_spg_140_140_struct_000050_spg140_relaxed.cif,-1.0319407,Ho5Pt3_gen_output1_spg_140_140_struct_000050_spg140,6.25,1.920286436967152
CrystalFormer-alex20,formula_HoZnPd_gen_output0_spg_129_129_struct_000071_spg129_relaxed.cif,-2.6933849e-05,-8.979529259905659e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoZnPd_gen_output0_spg_129_129_struct_000071_spg129_relaxed.cif,-0.73982394,HoZnPd_gen_output0_spg_129_129_struct_000071_spg129,7.0,2.160246899469287
CrystalFormer-alex20,formula_Ho4ZnS4_gen_output0_spg_87_87_struct_000065_spg87_relaxed.cif,0.99792016,-2.574298694041362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho4ZnS4_gen_output0_spg_87_87_struct_000065_spg87_relaxed.cif,-1.947413,Ho4ZnS4_gen_output0_spg_87_87_struct_000065_spg87,5.333333333333333,0.6666666666666666
CrystalFormer-alex20,formula_In2FeF6_gen_output0_spg_136_136_struct_000012_spg136_relaxed.cif,0.99829805,-4.248347982841684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2FeF6_gen_output0_spg_136_136_struct_000012_spg136_relaxed.cif,-2.58058,In2FeF6_gen_output0_spg_136_136_struct_000012_spg136,2.2222222222222223,1.0304020550550783
CrystalFormer-alex20,formula_H2O3_gen_output0_spg_56_56_struct_000002_spg56_relaxed.cif,0.99889934,-1.2080162269347818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H2O3_gen_output0_spg_56_56_struct_000002_spg56_relaxed.cif,-0.78524065,H2O3_gen_output0_spg_56_56_struct_000002_spg56,1.2,0.4
CrystalFormer-alex20,formula_HoMg2_gen_output0_spg_129_129_struct_000074_spg129_relaxed.cif,-0.0005402975,-6.492051020056717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoMg2_gen_output0_spg_129_129_struct_000074_spg129_relaxed.cif,-0.022950038,HoMg2_gen_output0_spg_129_129_struct_000074_spg129,8.0,0.0
CrystalFormer-alex20,formula_Hf3Cu_gen_output0_spg_223_223_struct_000011_spg223_relaxed.cif,-0.0009468347,-2.3225250827824773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf3Cu_gen_output0_spg_223_223_struct_000011_spg223_relaxed.cif,-0.10187359,Hf3Cu_gen_output0_spg_223_223_struct_000011_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_HN2_gen_output0_spg_41_41_struct_000015_spg41_relaxed.cif,0.9989058,-49.72043595093491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HN2_gen_output0_spg_41_41_struct_000015_spg41_relaxed.cif,0.18072733,HN2_gen_output0_spg_41_41_struct_000015_spg41,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_H7F_gen_output1_spg_7_7_struct_000030_spg7_relaxed.cif,1.0010775,-2.7130075958235285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H7F_gen_output1_spg_7_7_struct_000030_spg7_relaxed.cif,-0.56876045,H7F_gen_output1_spg_7_7_struct_000030_spg7,1.0,0.0
CrystalFormer-alex20,formula_In4AgBi3_gen_output0_spg_215_215_struct_000047_spg215_relaxed.cif,0.09030693,-0.9745179056242684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4AgBi3_gen_output0_spg_215_215_struct_000047_spg215_relaxed.cif,-0.0038089305,In4AgBi3_gen_output0_spg_215_215_struct_000047_spg215,6.5,1.3228756555322954
CrystalFormer-alex20,formula_Ho2ErAu8_gen_output3_spg_71_71_struct_000055_spg71_relaxed.cif,0.00027762353,-0.8402166019403523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2ErAu8_gen_output3_spg_71_71_struct_000055_spg71_relaxed.cif,-0.7462443,Ho2ErAu8_gen_output3_spg_71_71_struct_000055_spg71,9.272727272727273,1.212878551284212
CrystalFormer-alex20,formula_Hf4BePt_gen_output0_spg_97_97_struct_000000_spg97_relaxed.cif,-0.00040611997,-0.0239613948252834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4BePt_gen_output0_spg_97_97_struct_000000_spg97_relaxed.cif,-0.48338255,Hf4BePt_gen_output0_spg_97_97_struct_000000_spg97,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_GdTmOs2_gen_output17_spg_225_225_struct_000075_spg225_relaxed.cif,-0.00010089204,8.204887115899645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmOs2_gen_output17_spg_225_225_struct_000075_spg225_relaxed.cif,-0.20132476,GdTmOs2_gen_output17_spg_225_225_struct_000075_spg225,8.0,0.0
CrystalFormer-alex20,formula_In2TeS2_gen_output0_spg_26_26_struct_000099_spg26_relaxed.cif,0.0038262159,-1.7211181297705416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2TeS2_gen_output0_spg_26_26_struct_000099_spg26_relaxed.cif,-0.77202845,In2TeS2_gen_output0_spg_26_26_struct_000099_spg26,2.8,0.7483314773547882
CrystalFormer-alex20,formula_Ge(B2Ir)2_gen_output0_spg_98_98_struct_000002_spg98_relaxed.cif,0.1621429,-5.692155415777924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ge(B2Ir)2_gen_output0_spg_98_98_struct_000002_spg98_relaxed.cif,0.02942872,Ge(B2Ir)2_gen_output0_spg_98_98_struct_000002_spg98,2.857142857142857,0.9897433186107872
CrystalFormer-alex20,formula_HfHCl3_gen_output0_spg_13_13_struct_000091_spg13_relaxed.cif,0.99789965,-7.011535602892389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfHCl3_gen_output0_spg_13_13_struct_000091_spg13_relaxed.cif,-1.9340603,HfHCl3_gen_output0_spg_13_13_struct_000091_spg13,3.2,1.5999999999999999
CrystalFormer-alex20,formula_Ho5Tl2ZnRh2_gen_output1_spg_127_127_struct_000013_spg127_relaxed.cif,-0.0013987422,-6.482619629743077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho5Tl2ZnRh2_gen_output1_spg_127_127_struct_000013_spg127_relaxed.cif,-0.57204306,Ho5Tl2ZnRh2_gen_output1_spg_127_127_struct_000013_spg127,4.6,2.3323807579381204
CrystalFormer-alex20,formula_Hg2PtPb6_gen_output2_spg_14_14_struct_000087_spg14_relaxed.cif,-0.0018993616,-0.4768228200716475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hg2PtPb6_gen_output2_spg_14_14_struct_000087_spg14_relaxed.cif,-0.09598621,Hg2PtPb6_gen_output2_spg_14_14_struct_000087_spg14,3.3333333333333335,3.39934634239519
CrystalFormer-alex20,formula_GdYIr_gen_output0_spg_29_29_struct_000006_spg29_relaxed.cif,3.0100346e-05,-0.0066373833288725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdYIr_gen_output0_spg_29_29_struct_000006_spg29_relaxed.cif,-0.7235491,GdYIr_gen_output0_spg_29_29_struct_000006_spg29,4.0,1.632993161855452
CrystalFormer-alex20,formula_In4AgBi2_gen_output2_spg_227_227_struct_000088_spg227_relaxed.cif,0.005254917,-0.6935905725911823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4AgBi2_gen_output2_spg_227_227_struct_000088_spg227_relaxed.cif,-0.022648096,In4AgBi2_gen_output2_spg_227_227_struct_000088_spg227,2.857142857142857,2.231499907401901
CrystalFormer-alex20,formula_In4AgBi5_gen_output4_spg_123_123_struct_000063_spg123_relaxed.cif,-1.2040138e-05,-0.5900454290577317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4AgBi5_gen_output4_spg_123_123_struct_000063_spg123_relaxed.cif,0.026436225,In4AgBi5_gen_output4_spg_123_123_struct_000063_spg123,11.2,1.5999999999999999
CrystalFormer-alex20,formula_Hf4Si6Tc7_gen_output1_spg_229_229_struct_000012_spg229_relaxed.cif,0.0005700253,-2.017652857008185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4Si6Tc7_gen_output1_spg_229_229_struct_000012_spg229_relaxed.cif,-0.7664479,Hf4Si6Tc7_gen_output1_spg_229_229_struct_000012_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_HPbO3_gen_output0_spg_7_7_struct_000036_spg7_relaxed.cif,1.0009636,-2.7762136937725845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HPbO3_gen_output0_spg_7_7_struct_000036_spg7_relaxed.cif,-1.0907103,HPbO3_gen_output0_spg_7_7_struct_000036_spg7,1.4,0.8
CrystalFormer-alex20,formula_GdMnGe3_gen_output14_spg_194_194_struct_000022_spg194_relaxed.cif,-0.0010547116,-2.996918879170443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdMnGe3_gen_output14_spg_194_194_struct_000022_spg194_relaxed.cif,-0.4835302,GdMnGe3_gen_output14_spg_194_194_struct_000022_spg194,6.0,3.0983866769659336
CrystalFormer-alex20,formula_Hf2Al3Pt_gen_output5_spg_194_194_struct_000005_spg194_relaxed.cif,-0.0012543648,-6.657840956246817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2Al3Pt_gen_output5_spg_194_194_struct_000005_spg194_relaxed.cif,-0.7892847,Hf2Al3Pt_gen_output5_spg_194_194_struct_000005_spg194,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Hf2Cu_gen_output2_spg_140_140_struct_000083_spg140_relaxed.cif,-0.0003823042,-1.9018409079832256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2Cu_gen_output2_spg_140_140_struct_000083_spg140_relaxed.cif,-0.17162961,Hf2Cu_gen_output2_spg_140_140_struct_000083_spg140,4.0,1.4142135623730951
CrystalFormer-alex20,formula_In8BiPb5_gen_output1_spg_82_82_struct_000085_spg82_relaxed.cif,0.00034802034,-0.3644376080679061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In8BiPb5_gen_output1_spg_82_82_struct_000085_spg82_relaxed.cif,-0.02323316,In8BiPb5_gen_output1_spg_82_82_struct_000085_spg82,7.142857142857143,0.832993127835043
CrystalFormer-alex20,formula_InSb_gen_output0_spg_220_220_struct_000075_spg220_relaxed.cif,0.0010400638,-1.5089225546131704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InSb_gen_output0_spg_220_220_struct_000075_spg220_relaxed.cif,0.6303834,InSb_gen_output0_spg_220_220_struct_000075_spg220,2.0,0.0
CrystalFormer-alex20,formula_HfFeIr_gen_output1_spg_74_74_struct_000026_spg74_relaxed.cif,-0.00091237575,-7.739394842078431e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfFeIr_gen_output1_spg_74_74_struct_000026_spg74_relaxed.cif,-0.6542128,HfFeIr_gen_output1_spg_74_74_struct_000026_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_Gd3TmZn2_gen_output0_spg_72_72_struct_000057_spg72_relaxed.cif,-0.00056255236,-1.016135474727778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd3TmZn2_gen_output0_spg_72_72_struct_000057_spg72_relaxed.cif,-0.1630856,Gd3TmZn2_gen_output0_spg_72_72_struct_000057_spg72,5.333333333333333,2.494438257849294
CrystalFormer-alex20,formula_GaBW_gen_output0_spg_186_186_struct_000185_spg186_relaxed.cif,0.00079643726,-0.0592433807209731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaBW_gen_output0_spg_186_186_struct_000185_spg186_relaxed.cif,-0.037389606,GaBW_gen_output0_spg_186_186_struct_000185_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_GdLuTh_gen_output0_spg_107_107_struct_000223_spg107_relaxed.cif,-0.00017691031,-0.0034888045949824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdLuTh_gen_output0_spg_107_107_struct_000223_spg107_relaxed.cif,0.032417968,GdLuTh_gen_output0_spg_107_107_struct_000223_spg107,12.0,0.0
CrystalFormer-alex20,formula_In2Ag(Hg2Bi)2_gen_output0_spg_136_136_struct_000085_spg136_relaxed.cif,-0.002029337,-0.8890427620729021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2Ag(Hg2Bi)2_gen_output0_spg_136_136_struct_000085_spg136_relaxed.cif,0.0062173605,In2Ag(Hg2Bi)2_gen_output0_spg_136_136_struct_000085_spg136,8.222222222222221,3.4889596595794625
CrystalFormer-alex20,formula_GdHoZnPt_gen_output7_spg_216_216_struct_000040_spg216_relaxed.cif,-0.0014557838,-0.1958315555051455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdHoZnPt_gen_output7_spg_216_216_struct_000040_spg216_relaxed.cif,-0.8001635,GdHoZnPt_gen_output7_spg_216_216_struct_000040_spg216,8.0,0.0
CrystalFormer-alex20,formula_Hf4TiAl3_gen_output0_spg_51_51_struct_000032_spg51_relaxed.cif,-0.00042007118,-1.0380518311577676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4TiAl3_gen_output0_spg_51_51_struct_000032_spg51_relaxed.cif,-0.35534155,Hf4TiAl3_gen_output0_spg_51_51_struct_000032_spg51,12.0,0.0
CrystalFormer-alex20,formula_GaO2_gen_output0_spg_186_186_struct_000075_spg186_relaxed.cif,9.408966e-05,-1.062943471134107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaO2_gen_output0_spg_186_186_struct_000075_spg186_relaxed.cif,-1.8803818,GaO2_gen_output0_spg_186_186_struct_000075_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_Ga2HgGeN4_gen_output0_spg_121_121_struct_000263_spg121_relaxed.cif,1.0001212,-0.0546361818037964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ga2HgGeN4_gen_output0_spg_121_121_struct_000263_spg121_relaxed.cif,-0.27995956,Ga2HgGeN4_gen_output0_spg_121_121_struct_000263_spg121,3.5,0.5
CrystalFormer-alex20,formula_GdAgHgBi_gen_output0_spg_216_216_struct_000098_spg216_relaxed.cif,-0.0012857094,-1.556609632639912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdAgHgBi_gen_output0_spg_216_216_struct_000098_spg216_relaxed.cif,-0.32961702,GdAgHgBi_gen_output0_spg_216_216_struct_000098_spg216,8.0,0.0
CrystalFormer-alex20,formula_HoPaAs2_gen_output1_spg_141_141_struct_000030_spg141_relaxed.cif,-0.0023995452,-6.551653394900996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoPaAs2_gen_output1_spg_141_141_struct_000030_spg141_relaxed.cif,-1.283018,HoPaAs2_gen_output1_spg_141_141_struct_000030_spg141,6.0,0.0
CrystalFormer-alex20,formula_InBiTe2_gen_output0_spg_33_33_struct_000012_spg33_relaxed.cif,-0.0012264401,-6.26302721054926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InBiTe2_gen_output0_spg_33_33_struct_000012_spg33_relaxed.cif,-0.3280095,InBiTe2_gen_output0_spg_33_33_struct_000012_spg33,5.0,0.7071067811865476
CrystalFormer-alex20,formula_HoZnCu4_gen_output1_spg_65_65_struct_000081_spg65_relaxed.cif,-0.00030189753,-2.224861267621864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoZnCu4_gen_output1_spg_65_65_struct_000081_spg65_relaxed.cif,-0.19471955,HoZnCu4_gen_output1_spg_65_65_struct_000081_spg65,6.0,2.8284271247461903
CrystalFormer-alex20,formula_H5Pd4Rh_gen_output0_spg_5_5_struct_000056_spg5_relaxed.cif,-0.00054550543,-1.1128281365052202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H5Pd4Rh_gen_output0_spg_5_5_struct_000056_spg5_relaxed.cif,-0.19162351,H5Pd4Rh_gen_output0_spg_5_5_struct_000056_spg5,3.8,0.39999999999999997
CrystalFormer-alex20,formula_H7Ir2Pt3_gen_output5_spg_8_8_struct_000075_spg8_relaxed.cif,-0.0016447604,-5.746829683443464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H7Ir2Pt3_gen_output5_spg_8_8_struct_000075_spg8_relaxed.cif,-0.083208196,H7Ir2Pt3_gen_output5_spg_8_8_struct_000075_spg8,3.0,0.816496580927726
CrystalFormer-alex20,formula_HfCuSnO_gen_output0_spg_33_33_struct_000070_spg33_relaxed.cif,0.00063886493,-0.5926229581242879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuSnO_gen_output0_spg_33_33_struct_000070_spg33_relaxed.cif,-1.2243043,HfCuSnO_gen_output0_spg_33_33_struct_000070_spg33,2.5,1.5
CrystalFormer-alex20,formula_Gd3Tm8_gen_output0_spg_162_162_struct_000058_spg162_relaxed.cif,-0.0006558001,-2.203017896307354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd3Tm8_gen_output0_spg_162_162_struct_000058_spg162_relaxed.cif,0.2100102,Gd3Tm8_gen_output0_spg_162_162_struct_000058_spg162,3.090909090909091,0.9958591954639384
CrystalFormer-alex20,formula_In2AgBi_gen_output0_spg_122_122_struct_000289_spg122_relaxed.cif,0.00036797673,-0.5198550383091809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2AgBi_gen_output0_spg_122_122_struct_000289_spg122_relaxed.cif,0.024893463,In2AgBi_gen_output0_spg_122_122_struct_000289_spg122,8.0,0.0
CrystalFormer-alex20,formula_In2AgHg4Bi_gen_output16_spg_139_139_struct_000090_spg139_relaxed.cif,-0.0019739047,-0.3286067367103387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2AgHg4Bi_gen_output16_spg_139_139_struct_000090_spg139_relaxed.cif,0.027613893,In2AgHg4Bi_gen_output16_spg_139_139_struct_000090_spg139,12.0,0.0
CrystalFormer-alex20,formula_HfZnGaCuSn2_gen_output3_spg_8_8_struct_000085_spg8_relaxed.cif,-3.580749e-05,-0.6860936090164883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfZnGaCuSn2_gen_output3_spg_8_8_struct_000085_spg8_relaxed.cif,-0.21051571,HfZnGaCuSn2_gen_output3_spg_8_8_struct_000085_spg8,4.833333333333333,1.7716909687891083
CrystalFormer-alex20,formula_InCoH4_gen_output0_spg_88_88_struct_000046_spg88_relaxed.cif,-0.0003087707,-2.881419067994807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InCoH4_gen_output0_spg_88_88_struct_000046_spg88_relaxed.cif,-0.07625584,InCoH4_gen_output0_spg_88_88_struct_000046_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Ga2HgF8_gen_output7_spg_12_12_struct_000071_spg12_relaxed.cif,1.0020326,-1.9479994547901125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ga2HgF8_gen_output7_spg_12_12_struct_000071_spg12_relaxed.cif,-2.5869882,Ga2HgF8_gen_output7_spg_12_12_struct_000071_spg12,2.0,1.7056057308448835
CrystalFormer-alex20,formula_In2Ag(HgBi)2_gen_output7_spg_2_2_struct_000052_spg2_relaxed.cif,-0.0024650916,-9.572750903252825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2Ag(HgBi)2_gen_output7_spg_2_2_struct_000052_spg2_relaxed.cif,-0.025626525,In2Ag(HgBi)2_gen_output7_spg_2_2_struct_000052_spg2,4.857142857142857,1.355261854357877
CrystalFormer-alex20,formula_Gd2CdIn_gen_output39_spg_225_225_struct_000017_spg225_relaxed.cif,-0.00080760196,-1.283513752649605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd2CdIn_gen_output39_spg_225_225_struct_000017_spg225_relaxed.cif,-0.48371857,Gd2CdIn_gen_output39_spg_225_225_struct_000017_spg225,8.0,0.0
CrystalFormer-alex20,formula_InAgHg6Bi_gen_output0_spg_5_5_struct_000055_spg5_relaxed.cif,-0.0014318973,-0.4774878543829829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAgHg6Bi_gen_output0_spg_5_5_struct_000055_spg5_relaxed.cif,0.009944037,InAgHg6Bi_gen_output0_spg_5_5_struct_000055_spg5,5.666666666666667,1.3333333333333333
CrystalFormer-alex20,formula_Gd2Ag2Sn_gen_output1_spg_127_127_struct_000066_spg127_relaxed.cif,9.929016e-05,-1.294344676371669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd2Ag2Sn_gen_output1_spg_127_127_struct_000066_spg127_relaxed.cif,-0.49939823,Gd2Ag2Sn_gen_output1_spg_127_127_struct_000066_spg127,4.4,1.3564659966250536
CrystalFormer-alex20,formula_GdSi3Os_gen_output0_spg_107_107_struct_000119_spg107_relaxed.cif,-4.389882e-05,-0.1823135344464974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdSi3Os_gen_output0_spg_107_107_struct_000119_spg107_relaxed.cif,-0.5958764,GdSi3Os_gen_output0_spg_107_107_struct_000119_spg107,5.2,5.564171097297423
CrystalFormer-alex20,formula_H2PbO5_gen_output2_spg_5_5_struct_000077_spg5_relaxed.cif,0.99680805,-1.335515808265188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H2PbO5_gen_output2_spg_5_5_struct_000077_spg5_relaxed.cif,-0.9989617,H2PbO5_gen_output2_spg_5_5_struct_000077_spg5,1.5,0.5
CrystalFormer-alex20,formula_GdO2_gen_output1_spg_129_129_struct_000063_spg129_relaxed.cif,0.79401577,-1.243472295585719e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdO2_gen_output1_spg_129_129_struct_000063_spg129_relaxed.cif,-3.0785155,GdO2_gen_output1_spg_129_129_struct_000063_spg129,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_In2AgBiSe4_gen_output1_spg_121_121_struct_000032_spg121_relaxed.cif,0.99930525,-2.5899813689964684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2AgBiSe4_gen_output1_spg_121_121_struct_000032_spg121_relaxed.cif,-0.12308307,In2AgBiSe4_gen_output1_spg_121_121_struct_000032_spg121,4.0,2.449489742783178
CrystalFormer-alex20,formula_HoScAl_gen_output0_spg_107_107_struct_000058_spg107_relaxed.cif,-0.0009901263,-0.0813531098167917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoScAl_gen_output0_spg_107_107_struct_000058_spg107_relaxed.cif,-0.30196652,HoScAl_gen_output0_spg_107_107_struct_000058_spg107,8.0,3.265986323710904
CrystalFormer-alex20,formula_Hf4GaW_gen_output0_spg_97_97_struct_000012_spg97_relaxed.cif,0.00086251646,-0.0152373485176804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4GaW_gen_output0_spg_97_97_struct_000012_spg97_relaxed.cif,-0.2696558,Hf4GaW_gen_output0_spg_97_97_struct_000012_spg97,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_H2PdRh_gen_output2_spg_141_141_struct_000026_spg141_relaxed.cif,4.0788203e-05,-2.861316653483356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H2PdRh_gen_output2_spg_141_141_struct_000026_spg141_relaxed.cif,-0.0597025,H2PdRh_gen_output2_spg_141_141_struct_000026_spg141,2.0,1.224744871391589
CrystalFormer-alex20,formula_In5BiI8_gen_output1_spg_82_82_struct_000037_spg82_relaxed.cif,0.99635637,-1.4101942811013293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In5BiI8_gen_output1_spg_82_82_struct_000037_spg82_relaxed.cif,-0.5171213,In5BiI8_gen_output1_spg_82_82_struct_000037_spg82,3.4285714285714284,1.5907898179514348
CrystalFormer-alex20,formula_GdDyTlHg_gen_output7_spg_216_216_struct_000020_spg216_relaxed.cif,-0.001686763,-1.347158118539594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdDyTlHg_gen_output7_spg_216_216_struct_000020_spg216_relaxed.cif,-0.43841454,GdDyTlHg_gen_output7_spg_216_216_struct_000020_spg216,8.0,0.0
CrystalFormer-alex20,formula_Hf4Ti2Ge2W_gen_output0_spg_58_58_struct_000043_spg58_relaxed.cif,6.3464046e-05,-0.5854612751249769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4Ti2Ge2W_gen_output0_spg_58_58_struct_000043_spg58_relaxed.cif,-0.39924186,Hf4Ti2Ge2W_gen_output0_spg_58_58_struct_000043_spg58,7.777777777777778,1.6850834320114556
CrystalFormer-alex20,formula_In2GeI2_gen_output0_spg_109_109_struct_000066_spg109_relaxed.cif,0.9998331,-1.176048065959656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2GeI2_gen_output0_spg_109_109_struct_000066_spg109_relaxed.cif,-0.40732425,In2GeI2_gen_output0_spg_109_109_struct_000066_spg109,1.6,1.2
CrystalFormer-alex20,formula_Gd12Co6Ag_gen_output1_spg_204_204_struct_000060_spg204_relaxed.cif,-0.00035233796,7.121849153240972e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd12Co6Ag_gen_output1_spg_204_204_struct_000060_spg204_relaxed.cif,-0.17088033,Gd12Co6Ag_gen_output1_spg_204_204_struct_000060_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_HoMn2ZnO6_gen_output0_spg_15_15_struct_000157_spg15_relaxed.cif,0.99663806,-7.905835881966147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoMn2ZnO6_gen_output0_spg_15_15_struct_000157_spg15_relaxed.cif,-2.3915448,HoMn2ZnO6_gen_output0_spg_15_15_struct_000157_spg15,3.8,1.5362291495737217
CrystalFormer-alex20,formula_In(CoH3)2_gen_output0_spg_227_227_struct_000090_spg227_relaxed.cif,-0.0007695891,-2.5338138056903565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In(CoH3)2_gen_output0_spg_227_227_struct_000090_spg227_relaxed.cif,0.02762127,In(CoH3)2_gen_output0_spg_227_227_struct_000090_spg227,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_HoErFe2_gen_output44_spg_225_225_struct_000089_spg225_relaxed.cif,-0.0011855252,-2.143478858481651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoErFe2_gen_output44_spg_225_225_struct_000089_spg225_relaxed.cif,0.1382606,HoErFe2_gen_output44_spg_225_225_struct_000089_spg225,8.0,0.0
CrystalFormer-alex20,formula_GeHS2_gen_output0_spg_33_33_struct_000031_spg33_relaxed.cif,0.99973714,-4.480218689089777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeHS2_gen_output0_spg_33_33_struct_000031_spg33_relaxed.cif,-0.5925289,GeHS2_gen_output0_spg_33_33_struct_000031_spg33,2.0,1.224744871391589
CrystalFormer-alex20,formula_HfCuO_gen_output0_spg_4_4_struct_000007_spg4_relaxed.cif,-0.0009587258,-0.3788106071455738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuO_gen_output0_spg_4_4_struct_000007_spg4_relaxed.cif,-1.8074298,HfCuO_gen_output0_spg_4_4_struct_000007_spg4,3.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_Gd3Lu3AgBi2_gen_output4_spg_189_189_struct_000069_spg189_relaxed.cif,0.00019509718,-8.483598564751226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd3Lu3AgBi2_gen_output4_spg_189_189_struct_000069_spg189_relaxed.cif,-0.558818,Gd3Lu3AgBi2_gen_output4_spg_189_189_struct_000069_spg189,6.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_HoBiPb_gen_output0_spg_74_74_struct_000090_spg74_relaxed.cif,-0.001250077,-0.2769030914038908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoBiPb_gen_output0_spg_74_74_struct_000090_spg74_relaxed.cif,-0.4953753,HoBiPb_gen_output0_spg_74_74_struct_000090_spg74,6.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_GaPbS2_gen_output0_spg_154_154_struct_000028_spg154_relaxed.cif,0.9976696,-1.2947582613511446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaPbS2_gen_output0_spg_154_154_struct_000028_spg154_relaxed.cif,-0.9271487,GaPbS2_gen_output0_spg_154_154_struct_000028_spg154,4.5,1.5
CrystalFormer-alex20,formula_GdTmO4_gen_output0_spg_88_88_struct_000015_spg88_relaxed.cif,0.0015365034,-1.018459363898437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmO4_gen_output0_spg_88_88_struct_000015_spg88_relaxed.cif,-3.1777825,GdTmO4_gen_output0_spg_88_88_struct_000015_spg88,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_InHg2BiTe_gen_output12_spg_63_63_struct_000040_spg63_relaxed.cif,-0.0019233078,-0.3302983003824401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InHg2BiTe_gen_output12_spg_63_63_struct_000040_spg63_relaxed.cif,-0.11539848,InHg2BiTe_gen_output12_spg_63_63_struct_000040_spg63,5.6,0.7999999999999999
CrystalFormer-alex20,formula_GdAgBi2_gen_output4_spg_129_129_struct_000043_spg129_relaxed.cif,-0.0009959973,-1.491008345416743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdAgBi2_gen_output4_spg_129_129_struct_000043_spg129_relaxed.cif,-0.52706313,GdAgBi2_gen_output4_spg_129_129_struct_000043_spg129,9.0,1.7320508075688772
CrystalFormer-alex20,formula_H3WCl6_gen_output0_spg_161_161_struct_000124_spg161_relaxed.cif,0.99860847,-0.5009394018964082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H3WCl6_gen_output0_spg_161_161_struct_000124_spg161_relaxed.cif,-1.0608531,H3WCl6_gen_output0_spg_161_161_struct_000124_spg161,1.8,1.4696938456699067
CrystalFormer-alex20,formula_HgBi2PbO4_gen_output1_spg_7_7_struct_000050_spg7_relaxed.cif,0.99927413,-0.315360454825194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HgBi2PbO4_gen_output1_spg_7_7_struct_000050_spg7_relaxed.cif,-1.2334411,HgBi2PbO4_gen_output1_spg_7_7_struct_000050_spg7,3.0,0.5
CrystalFormer-alex20,formula_In3SnBiPb_gen_output0_spg_11_11_struct_000300_spg11_relaxed.cif,0.00013932213,-0.6490088904063235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3SnBiPb_gen_output0_spg_11_11_struct_000300_spg11_relaxed.cif,-0.040992558,In3SnBiPb_gen_output0_spg_11_11_struct_000300_spg11,10.333333333333334,1.1055415967851332
CrystalFormer-alex20,formula_GaSi(O2F)2_gen_output1_spg_4_4_struct_000080_spg4_relaxed.cif,1.000361,-0.2660373960712421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaSi(O2F)2_gen_output1_spg_4_4_struct_000080_spg4_relaxed.cif,-1.4784175,GaSi(O2F)2_gen_output1_spg_4_4_struct_000080_spg4,1.5,0.8660254037844386
CrystalFormer-alex20,formula_HfCuO4_gen_output0_spg_88_88_struct_000048_spg88_relaxed.cif,0.0017712861,-3.532273379945705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuO4_gen_output0_spg_88_88_struct_000048_spg88_relaxed.cif,-2.2432835,HfCuO4_gen_output0_spg_88_88_struct_000048_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Ho2ZnH4_gen_output0_spg_70_70_struct_000078_spg70_relaxed.cif,-0.0021017864,-0.5293503456552471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2ZnH4_gen_output0_spg_70_70_struct_000078_spg70_relaxed.cif,-0.5608108,Ho2ZnH4_gen_output0_spg_70_70_struct_000078_spg70,4.0,1.6903085094570331
CrystalFormer-alex20,formula_GdPt3Au2_gen_output2_spg_191_191_struct_000062_spg191_relaxed.cif,-0.00024156272,-1.179762013323939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdPt3Au2_gen_output2_spg_191_191_struct_000062_spg191_relaxed.cif,-0.55896854,GdPt3Au2_gen_output2_spg_191_191_struct_000062_spg191,7.0,1.0
CrystalFormer-alex20,formula_In2BiPbCl6_gen_output0_spg_146_146_struct_000093_spg146_relaxed.cif,1.0009947,-0.437659040741825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2BiPbCl6_gen_output0_spg_146_146_struct_000093_spg146_relaxed.cif,-1.2979589,In2BiPbCl6_gen_output0_spg_146_146_struct_000093_spg146,2.7,1.7916472867168916
CrystalFormer-alex20,formula_GaCoPO3_gen_output0_spg_6_6_struct_000062_spg6_relaxed.cif,0.99839497,-1.5822556820980644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaCoPO3_gen_output0_spg_6_6_struct_000062_spg6_relaxed.cif,-1.6197419,GaCoPO3_gen_output0_spg_6_6_struct_000062_spg6,2.3333333333333335,0.7453559924999298
CrystalFormer-alex20,formula_Ho2Zn_gen_output15_spg_62_62_struct_000034_spg62_relaxed.cif,-0.0016614571,-1.0339158358760757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2Zn_gen_output15_spg_62_62_struct_000034_spg62_relaxed.cif,-0.23198225,Ho2Zn_gen_output15_spg_62_62_struct_000034_spg62,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_I_gen_output0_spg_40_40_struct_000015_spg40_relaxed.cif,0.9975352,-0.0496789485370375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_I_gen_output0_spg_40_40_struct_000015_spg40_relaxed.cif,-0.28809372,I_gen_output0_spg_40_40_struct_000015_spg40,1.2,0.4
CrystalFormer-alex20,formula_GaSi2O7F2_gen_output0_spg_5_5_struct_000069_spg5_relaxed.cif,1.0005081,-1.8407486171900584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaSi2O7F2_gen_output0_spg_5_5_struct_000069_spg5_relaxed.cif,-2.3125,GaSi2O7F2_gen_output0_spg_5_5_struct_000069_spg5,1.8333333333333333,1.0671873729054748
CrystalFormer-alex20,formula_Ho4Zn6Pt7_gen_output0_spg_229_229_struct_000071_spg229_relaxed.cif,-0.0006508902,-0.5710054885807547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho4Zn6Pt7_gen_output0_spg_229_229_struct_000071_spg229_relaxed.cif,-0.9256363,Ho4Zn6Pt7_gen_output0_spg_229_229_struct_000071_spg229,6.352941176470588,3.1797368827622545
CrystalFormer-alex20,formula_HPd2PbAu_gen_output2_spg_11_11_struct_000068_spg11_relaxed.cif,-0.00037364662,-1.0852464326475462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HPd2PbAu_gen_output2_spg_11_11_struct_000068_spg11_relaxed.cif,-0.17568502,HPd2PbAu_gen_output2_spg_11_11_struct_000068_spg11,5.2,4.791659420284375
CrystalFormer-alex20,formula_GdHoSc_gen_output0_spg_107_107_struct_000123_spg107_relaxed.cif,-0.0012131557,-3.4721031341193583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdHoSc_gen_output0_spg_107_107_struct_000123_spg107_relaxed.cif,-0.04880397,GdHoSc_gen_output0_spg_107_107_struct_000123_spg107,12.0,0.0
CrystalFormer-alex20,formula_Ho3Tm4_gen_output0_spg_176_176_struct_000014_spg176_relaxed.cif,-0.0005027428,-0.2116629303105006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho3Tm4_gen_output0_spg_176_176_struct_000014_spg176_relaxed.cif,0.011077076,Ho3Tm4_gen_output0_spg_176_176_struct_000014_spg176,12.0,0.0
CrystalFormer-alex20,formula_GeS_gen_output1_spg_122_122_struct_000088_spg122_relaxed.cif,0.9980508,-3.030205457493305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeS_gen_output1_spg_122_122_struct_000088_spg122_relaxed.cif,-0.5152196,GeS_gen_output1_spg_122_122_struct_000088_spg122,6.0,0.0
CrystalFormer-alex20,formula_InBiAu14_gen_output5_spg_38_38_struct_000007_spg38_relaxed.cif,-0.00017415732,2.5893908877568413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InBiAu14_gen_output5_spg_38_38_struct_000007_spg38_relaxed.cif,-0.029861614,InBiAu14_gen_output5_spg_38_38_struct_000007_spg38,12.0,0.0
CrystalFormer-alex20,formula_Hf6SnTe_gen_output0_spg_200_200_struct_000097_spg200_relaxed.cif,-5.1047653e-05,-1.012916865823458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf6SnTe_gen_output0_spg_200_200_struct_000097_spg200_relaxed.cif,-0.3008587,Hf6SnTe_gen_output0_spg_200_200_struct_000097_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_HfAl8Ga_gen_output0_spg_13_13_struct_000089_spg13_relaxed.cif,0.0005657822,-1.4548725603110069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfAl8Ga_gen_output0_spg_13_13_struct_000089_spg13_relaxed.cif,-0.20239821,HfAl8Ga_gen_output0_spg_13_13_struct_000089_spg13,8.0,1.4142135623730951
CrystalFormer-alex20,formula_Ga4Pt_gen_output0_spg_114_114_struct_000005_spg114_relaxed.cif,-0.0009186305,-0.1785092219354961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ga4Pt_gen_output0_spg_114_114_struct_000005_spg114_relaxed.cif,-0.39935684,Ga4Pt_gen_output0_spg_114_114_struct_000005_spg114,3.2,2.4
CrystalFormer-alex20,formula_Hf3Cu2_gen_output0_spg_167_167_struct_000149_spg167_relaxed.cif,-0.0010144413,-1.0895479307650826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf3Cu2_gen_output0_spg_167_167_struct_000149_spg167_relaxed.cif,-0.14643468,Hf3Cu2_gen_output0_spg_167_167_struct_000149_spg167,1.6,0.48989794855663565
CrystalFormer-alex20,formula_HO2F_gen_output0_spg_33_33_struct_000044_spg33_relaxed.cif,0.80217564,-2.180730180027956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HO2F_gen_output0_spg_33_33_struct_000044_spg33_relaxed.cif,-1.0764946,HO2F_gen_output0_spg_33_33_struct_000044_spg33,1.0,0.0
CrystalFormer-alex20,formula_HfCu7_gen_output0_spg_51_51_struct_000052_spg51_relaxed.cif,0.0008355379,-0.9195242890800556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCu7_gen_output0_spg_51_51_struct_000052_spg51_relaxed.cif,-0.11023146,HfCu7_gen_output0_spg_51_51_struct_000052_spg51,11.0,0.8660254037844386
CrystalFormer-alex20,formula_HfCu2Sn_gen_output0_spg_3_3_struct_000011_spg3_relaxed.cif,-0.00019976497,-0.6340611628221706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCu2Sn_gen_output0_spg_3_3_struct_000011_spg3_relaxed.cif,-0.27214274,HfCu2Sn_gen_output0_spg_3_3_struct_000011_spg3,12.0,0.0
CrystalFormer-alex20,formula_InAgBi_gen_output0_spg_46_46_struct_000027_spg46_relaxed.cif,0.003338486,-0.5936427574561463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAgBi_gen_output0_spg_46_46_struct_000027_spg46_relaxed.cif,-0.04294616,InAgBi_gen_output0_spg_46_46_struct_000027_spg46,6.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_Ge2Pt5Rh_gen_output0_spg_55_55_struct_000015_spg55_relaxed.cif,0.0008233413,-1.37211737850733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ge2Pt5Rh_gen_output0_spg_55_55_struct_000015_spg55_relaxed.cif,-0.2599994,Ge2Pt5Rh_gen_output0_spg_55_55_struct_000015_spg55,9.0,1.6583123951777
CrystalFormer-alex20,formula_GeAuSe3_gen_output0_spg_9_9_struct_000023_spg9_relaxed.cif,1.0001647,-0.783837712500275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeAuSe3_gen_output0_spg_9_9_struct_000023_spg9_relaxed.cif,-0.19829401,GeAuSe3_gen_output0_spg_9_9_struct_000023_spg9,3.0,1.0954451150103321
CrystalFormer-alex20,formula_HfCu(SnO3)2_gen_output0_spg_42_42_struct_000061_spg42_relaxed.cif,-6.631017e-07,-2.9173887528132787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCu(SnO3)2_gen_output0_spg_42_42_struct_000061_spg42_relaxed.cif,-1.2260481,HfCu(SnO3)2_gen_output0_spg_42_42_struct_000061_spg42,2.2,1.16619037896906
CrystalFormer-alex20,formula_HoErRu_gen_output1_spg_107_107_struct_000027_spg107_relaxed.cif,-0.0003950037,6.083246072227844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoErRu_gen_output1_spg_107_107_struct_000027_spg107_relaxed.cif,-0.38839108,HoErRu_gen_output1_spg_107_107_struct_000027_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_Ir3Se4_gen_output0_spg_215_215_struct_000035_spg215_relaxed.cif,-0.0025564134,4.160509133805786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ir3Se4_gen_output0_spg_215_215_struct_000035_spg215_relaxed.cif,-0.48758188,Ir3Se4_gen_output0_spg_215_215_struct_000035_spg215,3.4285714285714284,0.49487165930539345
CrystalFormer-alex20,formula_Ge6Sb8As_gen_output1_spg_6_6_struct_000095_spg6_relaxed.cif,0.00037482008,-0.3848383700517715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ge6Sb8As_gen_output1_spg_6_6_struct_000095_spg6_relaxed.cif,0.014082387,Ge6Sb8As_gen_output1_spg_6_6_struct_000095_spg6,3.2666666666666666,0.9285592184789413
CrystalFormer-alex20,formula_Hf4NiRu_gen_output0_spg_97_97_struct_000014_spg97_relaxed.cif,-7.121265e-05,-0.019501295549521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4NiRu_gen_output0_spg_97_97_struct_000014_spg97_relaxed.cif,-0.4204128,Hf4NiRu_gen_output0_spg_97_97_struct_000014_spg97,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_Ho4Sb3_gen_output1_spg_122_122_struct_000013_spg122_relaxed.cif,-0.0019930638,-8.496647599383504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho4Sb3_gen_output1_spg_122_122_struct_000013_spg122_relaxed.cif,-1.0756357,Ho4Sb3_gen_output1_spg_122_122_struct_000013_spg122,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_GaSn2Se5_gen_output0_spg_9_9_struct_000032_spg9_relaxed.cif,0.9995073,-0.1182715873801756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaSn2Se5_gen_output0_spg_9_9_struct_000032_spg9_relaxed.cif,-0.4729842,GaSn2Se5_gen_output0_spg_9_9_struct_000032_spg9,2.0,1.0
CrystalFormer-alex20,formula_Hf5SiSn3_gen_output1_spg_193_193_struct_000057_spg193_relaxed.cif,0.0001813434,-1.1884299191352565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf5SiSn3_gen_output1_spg_193_193_struct_000057_spg193_relaxed.cif,-0.5402337,Hf5SiSn3_gen_output1_spg_193_193_struct_000057_spg193,6.333333333333333,3.0912061651652345
CrystalFormer-alex20,formula_Ho2ZnSb2_gen_output0_spg_72_72_struct_000086_spg72_relaxed.cif,-0.0011791475,-1.058893671813409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2ZnSb2_gen_output0_spg_72_72_struct_000086_spg72_relaxed.cif,-0.9357809,Ho2ZnSb2_gen_output0_spg_72_72_struct_000086_spg72,7.6,1.2
CrystalFormer-alex20,formula_Ho3Zn_gen_output9_spg_221_221_struct_000093_spg221_relaxed.cif,-0.0017952397,-1.3204665080444569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho3Zn_gen_output9_spg_221_221_struct_000093_spg221_relaxed.cif,-0.084782004,Ho3Zn_gen_output9_spg_221_221_struct_000093_spg221,12.0,0.0
CrystalFormer-alex20,formula_HfCu(SnO4)2_gen_output1_spg_148_148_struct_000082_spg148_relaxed.cif,0.9993346,-5.671552338409374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCu(SnO4)2_gen_output1_spg_148_148_struct_000082_spg148_relaxed.cif,-1.6224852,HfCu(SnO4)2_gen_output1_spg_148_148_struct_000082_spg148,3.8333333333333335,1.4624940645653535
CrystalFormer-alex20,formula_Ho2ZnAu6_gen_output1_spg_164_164_struct_000028_spg164_relaxed.cif,-0.00027593598,-0.7269102334625311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2ZnAu6_gen_output1_spg_164_164_struct_000028_spg164_relaxed.cif,-0.63330567,Ho2ZnAu6_gen_output1_spg_164_164_struct_000028_spg164,4.0,4.546060565661952
CrystalFormer-alex20,formula_Ho5ZnHg3_gen_output0_spg_193_193_struct_000047_spg193_relaxed.cif,-0.0017683208,-0.2293225362820759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho5ZnHg3_gen_output0_spg_193_193_struct_000047_spg193_relaxed.cif,-0.39656037,Ho5ZnHg3_gen_output0_spg_193_193_struct_000047_spg193,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_InFeO2_gen_output1_spg_122_122_struct_000057_spg122_relaxed.cif,0.003964439,-8.05828207221456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InFeO2_gen_output1_spg_122_122_struct_000057_spg122_relaxed.cif,-1.543721,InFeO2_gen_output1_spg_122_122_struct_000057_spg122,4.0,0.0
CrystalFormer-alex20,formula_Ho6Mg2Sb_gen_output0_spg_136_136_struct_000164_spg136_relaxed.cif,-0.0009768791,-8.045690505019139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho6Mg2Sb_gen_output0_spg_136_136_struct_000164_spg136_relaxed.cif,-0.30809557,Ho6Mg2Sb_gen_output0_spg_136_136_struct_000164_spg136,8.666666666666666,2.0548046676563256
CrystalFormer-alex20,formula_GdTmTe3_gen_output0_spg_161_161_struct_000023_spg161_relaxed.cif,0.0009292364,8.121116443672275e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmTe3_gen_output0_spg_161_161_struct_000023_spg161_relaxed.cif,-1.654315,GdTmTe3_gen_output0_spg_161_161_struct_000023_spg161,4.8,0.9797958971132713
CrystalFormer-alex20,formula_Hf2CuSn_gen_output0_spg_19_19_struct_000073_spg19_relaxed.cif,-0.00028690323,-0.0124322734299052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2CuSn_gen_output0_spg_19_19_struct_000073_spg19_relaxed.cif,-0.29949886,Hf2CuSn_gen_output0_spg_19_19_struct_000073_spg19,3.75,1.299038105676658
CrystalFormer-alex20,formula_Ho4Zn3_gen_output0_spg_220_220_struct_000051_spg220_relaxed.cif,-0.0018971637,-1.2175661866332002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho4Zn3_gen_output0_spg_220_220_struct_000051_spg220_relaxed.cif,-0.29635796,Ho4Zn3_gen_output0_spg_220_220_struct_000051_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_GaCuO7F_gen_output1_spg_36_36_struct_000099_spg36_relaxed.cif,0.0058211423,-8.623639393063886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaCuO7F_gen_output1_spg_36_36_struct_000099_spg36_relaxed.cif,-0.8888346,GaCuO7F_gen_output1_spg_36_36_struct_000099_spg36,1.8,1.2489995996796797
CrystalFormer-alex20,formula_In3PtAu_gen_output8_spg_14_14_struct_000061_spg14_relaxed.cif,0.00028226897,-1.0044625435412837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3PtAu_gen_output8_spg_14_14_struct_000061_spg14_relaxed.cif,-0.32826906,In3PtAu_gen_output8_spg_14_14_struct_000061_spg14,5.2,2.7129319932501073
CrystalFormer-alex20,formula_HoZnPd2_gen_output3_spg_160_160_struct_000071_spg160_relaxed.cif,-0.00056200475,-0.7297434850929388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoZnPd2_gen_output3_spg_160_160_struct_000071_spg160_relaxed.cif,-0.8096825,HoZnPd2_gen_output3_spg_160_160_struct_000071_spg160,6.75,3.766629793329841
CrystalFormer-alex20,formula_In6AgHg12Bi_gen_output0_spg_148_148_struct_000099_spg148_relaxed.cif,-0.0023337156,-0.5423919774596966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In6AgHg12Bi_gen_output0_spg_148_148_struct_000099_spg148_relaxed.cif,-0.007595971,In6AgHg12Bi_gen_output0_spg_148_148_struct_000099_spg148,6.6,1.7146428199482249
CrystalFormer-alex20,formula_InSn(Bi2Pb)2_gen_output0_spg_31_31_struct_000099_spg31_relaxed.cif,0.0014189705,-0.8157937505211701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InSn(Bi2Pb)2_gen_output0_spg_31_31_struct_000099_spg31_relaxed.cif,-0.011896446,InSn(Bi2Pb)2_gen_output0_spg_31_31_struct_000099_spg31,6.0,0.8660254037844386
CrystalFormer-alex20,formula_HfCuSn4O3_gen_output0_spg_215_215_struct_000048_spg215_relaxed.cif,0.00018231943,-6.145598126371155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuSn4O3_gen_output0_spg_215_215_struct_000048_spg215_relaxed.cif,-0.7717941,HfCuSn4O3_gen_output0_spg_215_215_struct_000048_spg215,4.0,0.0
CrystalFormer-alex20,formula_HfCuO2_gen_output0_spg_109_109_struct_000135_spg109_relaxed.cif,0.9973273,-2.152699126474669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuO2_gen_output0_spg_109_109_struct_000135_spg109_relaxed.cif,-2.7849438,HfCuO2_gen_output0_spg_109_109_struct_000135_spg109,7.0,7.54983443527075
CrystalFormer-alex20,formula_InFeO6_gen_output1_spg_227_227_struct_000098_spg227_relaxed.cif,-0.001190126,-12.422028583620868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InFeO6_gen_output1_spg_227_227_struct_000098_spg227_relaxed.cif,-0.8866042,InFeO6_gen_output1_spg_227_227_struct_000098_spg227,3.0,3.774917217635375
CrystalFormer-alex20,formula_HoErSe3_gen_output16_spg_62_62_struct_000002_spg62_relaxed.cif,0.9987862,-5.958487150344065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoErSe3_gen_output16_spg_62_62_struct_000002_spg62_relaxed.cif,-1.9888531,HoErSe3_gen_output16_spg_62_62_struct_000002_spg62,5.6,1.2
CrystalFormer-alex20,formula_HgO_gen_output1_spg_7_7_struct_000003_spg7_relaxed.cif,0.99880815,-0.2932757114874267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HgO_gen_output1_spg_7_7_struct_000003_spg7_relaxed.cif,-0.20812055,HgO_gen_output1_spg_7_7_struct_000003_spg7,2.0,0.0
CrystalFormer-alex20,formula_GeSeS2_gen_output1_spg_4_4_struct_000019_spg4_relaxed.cif,0.99999774,-1.7097350657473018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeSeS2_gen_output1_spg_4_4_struct_000019_spg4_relaxed.cif,-0.52305585,GeSeS2_gen_output1_spg_4_4_struct_000019_spg4,2.0,1.224744871391589
CrystalFormer-alex20,formula_Gd2TmTe4_gen_output0_spg_122_122_struct_000110_spg122_relaxed.cif,0.00090601295,-0.7425474606420388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd2TmTe4_gen_output0_spg_122_122_struct_000110_spg122_relaxed.cif,-1.4352072,Gd2TmTe4_gen_output0_spg_122_122_struct_000110_spg122,5.142857142857143,1.8070158058105026
CrystalFormer-alex20,formula_Hf6Ru5Rh_gen_output3_spg_65_65_struct_000003_spg65_relaxed.cif,-0.00024484843,1.0723293691183885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf6Ru5Rh_gen_output3_spg_65_65_struct_000003_spg65_relaxed.cif,-0.81431496,Hf6Ru5Rh_gen_output3_spg_65_65_struct_000003_spg65,8.0,0.0
CrystalFormer-alex20,formula_Hf2Pt_gen_output7_spg_139_139_struct_000072_spg139_relaxed.cif,-0.00032158196,-0.4941704257799127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf2Pt_gen_output7_spg_139_139_struct_000072_spg139_relaxed.cif,-0.8094007,Hf2Pt_gen_output7_spg_139_139_struct_000072_spg139,8.0,0.0
CrystalFormer-alex20,formula_HoTm2Sc3_gen_output0_spg_8_8_struct_000010_spg8_relaxed.cif,-0.0011340603,-0.3815083247686142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoTm2Sc3_gen_output0_spg_8_8_struct_000010_spg8_relaxed.cif,0.008291289,HoTm2Sc3_gen_output0_spg_8_8_struct_000010_spg8,12.0,0.0
CrystalFormer-alex20,formula_In(SnBi)2_gen_output16_spg_12_12_struct_000093_spg12_relaxed.cif,0.0018408969,-0.4296355086379037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In(SnBi)2_gen_output16_spg_12_12_struct_000093_spg12_relaxed.cif,0.017006233,In(SnBi)2_gen_output16_spg_12_12_struct_000093_spg12,10.4,0.4898979485566356
CrystalFormer-alex20,formula_In2Au_gen_output3_spg_5_5_struct_000045_spg5_relaxed.cif,1.8373132e-05,-1.3903030477982812e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2Au_gen_output3_spg_5_5_struct_000045_spg5_relaxed.cif,-0.15962884,In2Au_gen_output3_spg_5_5_struct_000045_spg5,4.0,1.4142135623730951
CrystalFormer-alex20,formula_GaSnPdPt_gen_output0_spg_47_47_struct_000083_spg47_relaxed.cif,0.0007261671,-1.6846492394312067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaSnPdPt_gen_output0_spg_47_47_struct_000083_spg47_relaxed.cif,-0.5097848,GaSnPdPt_gen_output0_spg_47_47_struct_000083_spg47,8.0,0.0
CrystalFormer-alex20,formula_HfSeCl_gen_output0_spg_59_59_struct_000053_spg59_relaxed.cif,0.0002702847,-0.240259539841591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfSeCl_gen_output0_spg_59_59_struct_000053_spg59_relaxed.cif,-1.959102,HfSeCl_gen_output0_spg_59_59_struct_000053_spg59,4.0,1.632993161855452
CrystalFormer-alex20,formula_H4Br_gen_output1_spg_7_7_struct_000013_spg7_relaxed.cif,0.99957144,-93.8210458232826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H4Br_gen_output1_spg_7_7_struct_000013_spg7_relaxed.cif,-0.46933398,H4Br_gen_output1_spg_7_7_struct_000013_spg7,1.6,0.48989794855663565
CrystalFormer-alex20,formula_InFe_gen_output0_spg_223_223_struct_000066_spg223_relaxed.cif,0.00011570379,-2.804907556718155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InFe_gen_output0_spg_223_223_struct_000066_spg223_relaxed.cif,0.7492254,InFe_gen_output0_spg_223_223_struct_000066_spg223,4.0,0.0
CrystalFormer-alex20,formula_GdSiO_gen_output0_spg_46_46_struct_000021_spg46_relaxed.cif,-0.0009076968,-2.746705390696276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdSiO_gen_output0_spg_46_46_struct_000021_spg46_relaxed.cif,-1.7808559,GdSiO_gen_output0_spg_46_46_struct_000021_spg46,2.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_HfSbS4_gen_output2_spg_4_4_struct_000017_spg4_relaxed.cif,0.9983132,-3.397259971849995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfSbS4_gen_output2_spg_4_4_struct_000017_spg4_relaxed.cif,-1.1337062,HfSbS4_gen_output2_spg_4_4_struct_000017_spg4,3.3333333333333335,1.247219128924647
CrystalFormer-alex20,formula_HoErFeCu_gen_output3_spg_216_216_struct_000089_spg216_relaxed.cif,-0.0003787428,1.0368407643179749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoErFeCu_gen_output3_spg_216_216_struct_000089_spg216_relaxed.cif,-0.105250895,HoErFeCu_gen_output3_spg_216_216_struct_000089_spg216,8.0,0.0
CrystalFormer-alex20,formula_HoZnSb_gen_output3_spg_156_156_struct_000067_spg156_relaxed.cif,-0.0020744652,-4.48100902732328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoZnSb_gen_output3_spg_156_156_struct_000067_spg156_relaxed.cif,-0.7331345,HoZnSb_gen_output3_spg_156_156_struct_000067_spg156,4.0,1.4142135623730951
CrystalFormer-alex20,formula_GdSiNi2_gen_output0_spg_26_26_struct_000071_spg26_relaxed.cif,-0.00014413148,-2.382107681005104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdSiNi2_gen_output0_spg_26_26_struct_000071_spg26_relaxed.cif,-0.5478463,GdSiNi2_gen_output0_spg_26_26_struct_000071_spg26,4.0,0.0
CrystalFormer-alex20,formula_Hg(SbPt)2_gen_output0_spg_115_115_struct_000198_spg115_relaxed.cif,-0.0009063557,-1.1948155167180703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hg(SbPt)2_gen_output0_spg_115_115_struct_000198_spg115_relaxed.cif,-0.3848372,Hg(SbPt)2_gen_output0_spg_115_115_struct_000198_spg115,4.6,0.4898979485566356
CrystalFormer-alex20,formula_Ga3Pt_gen_output0_spg_223_223_struct_000043_spg223_relaxed.cif,-0.0013044253,-0.7906278989798533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ga3Pt_gen_output0_spg_223_223_struct_000043_spg223_relaxed.cif,-0.38774323,Ga3Pt_gen_output0_spg_223_223_struct_000043_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Hf5Fe2Tc_gen_output1_spg_140_140_struct_000056_spg140_relaxed.cif,-0.00015632436,-1.207271422390515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf5Fe2Tc_gen_output1_spg_140_140_struct_000056_spg140_relaxed.cif,-0.29082638,Hf5Fe2Tc_gen_output1_spg_140_140_struct_000056_spg140,4.25,2.165063509461097
CrystalFormer-alex20,formula_GeAsAuSe3_gen_output1_spg_1_1_struct_000024_spg1_relaxed.cif,1.000616,-1.069524738310843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeAsAuSe3_gen_output1_spg_1_1_struct_000024_spg1_relaxed.cif,-0.24995296,GeAsAuSe3_gen_output1_spg_1_1_struct_000024_spg1,3.0,0.5773502691896257
CrystalFormer-alex20,formula_In3(PbO2)2_gen_output0_spg_46_46_struct_000007_spg46_relaxed.cif,1.0015016,-0.8231023870947298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3(PbO2)2_gen_output0_spg_46_46_struct_000007_spg46_relaxed.cif,-1.3957294,In3(PbO2)2_gen_output0_spg_46_46_struct_000007_spg46,2.6666666666666665,0.8164965809277259
CrystalFormer-alex20,formula_GaCu2HgS4_gen_output0_spg_121_121_struct_000219_spg121_relaxed.cif,0.84438837,-9.7531108664864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaCu2HgS4_gen_output0_spg_121_121_struct_000219_spg121_relaxed.cif,-0.66966426,GaCu2HgS4_gen_output0_spg_121_121_struct_000219_spg121,3.5,0.5
CrystalFormer-alex20,formula_GeTePt_gen_output0_spg_198_198_struct_000149_spg198_relaxed.cif,0.99922216,-0.0256072796968101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeTePt_gen_output0_spg_198_198_struct_000149_spg198_relaxed.cif,-0.44835955,GeTePt_gen_output0_spg_198_198_struct_000149_spg198,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_Hf4MnMo_gen_output0_spg_124_124_struct_000011_spg124_relaxed.cif,0.00019424409,-0.8242900133664748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4MnMo_gen_output0_spg_124_124_struct_000011_spg124_relaxed.cif,-0.10514951,Hf4MnMo_gen_output0_spg_124_124_struct_000011_spg124,4.666666666666667,2.494438257849294
CrystalFormer-alex20,formula_Hf5TcSn3_gen_output0_spg_193_193_struct_000049_spg193_relaxed.cif,0.0007974282,-1.3774415504730306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf5TcSn3_gen_output0_spg_193_193_struct_000049_spg193_relaxed.cif,-0.4172389,Hf5TcSn3_gen_output0_spg_193_193_struct_000049_spg193,7.0,2.160246899469287
CrystalFormer-alex20,formula_Ir7Pt3_gen_output0_spg_186_186_struct_000109_spg186_relaxed.cif,-0.0009005219,-1.3598273260318228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ir7Pt3_gen_output0_spg_186_186_struct_000109_spg186_relaxed.cif,0.026734278,Ir7Pt3_gen_output0_spg_186_186_struct_000109_spg186,6.6,1.2
CrystalFormer-alex20,formula_In8Au_gen_output1_spg_121_121_struct_000046_spg121_relaxed.cif,4.7922134e-05,-0.5778288976085159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In8Au_gen_output1_spg_121_121_struct_000046_spg121_relaxed.cif,-0.058262005,In8Au_gen_output1_spg_121_121_struct_000046_spg121,3.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_Ho5ErTl3_gen_output1_spg_193_193_struct_000004_spg193_relaxed.cif,-0.0005797334,-1.15487686175381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho5ErTl3_gen_output1_spg_193_193_struct_000004_spg193_relaxed.cif,-0.27257338,Ho5ErTl3_gen_output1_spg_193_193_struct_000004_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_HfCuSnO7_gen_output0_spg_182_182_struct_000054_spg182_relaxed.cif,0.0016606748,-4.03829868411821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuSnO7_gen_output0_spg_182_182_struct_000054_spg182_relaxed.cif,-1.4150999,HfCuSnO7_gen_output0_spg_182_182_struct_000054_spg182,4.2,1.4696938456699067
CrystalFormer-alex20,formula_H7Pd5Rh_gen_output0_spg_1_1_struct_000270_spg1_relaxed.cif,0.00017312914,-1.1649349628611037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H7Pd5Rh_gen_output0_spg_1_1_struct_000270_spg1_relaxed.cif,-0.15578824,H7Pd5Rh_gen_output0_spg_1_1_struct_000270_spg1,3.5384615384615383,0.8426500884694864
CrystalFormer-alex20,formula_HoTiBe17_gen_output4_spg_160_160_struct_000002_spg160_relaxed.cif,-0.0022132397,2.43269392510695e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoTiBe17_gen_output4_spg_160_160_struct_000002_spg160_relaxed.cif,-0.18049088,HoTiBe17_gen_output4_spg_160_160_struct_000002_spg160,8.421052631578947,3.558766632500414
CrystalFormer-alex20,formula_InAg(BiO3)2_gen_output0_spg_146_146_struct_000179_spg146_relaxed.cif,0.9998672,-0.0437441793909172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAg(BiO3)2_gen_output0_spg_146_146_struct_000179_spg146_relaxed.cif,-1.4628513,InAg(BiO3)2_gen_output0_spg_146_146_struct_000179_spg146,3.9,1.3747727084867523
CrystalFormer-alex20,formula_Ho(ScCd4)2_gen_output8_spg_12_12_struct_000046_spg12_relaxed.cif,-0.0015267469,-0.3393177649309544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho(ScCd4)2_gen_output8_spg_12_12_struct_000046_spg12_relaxed.cif,-0.25003564,Ho(ScCd4)2_gen_output8_spg_12_12_struct_000046_spg12,7.2727272727272725,3.51854590552066
CrystalFormer-alex20,formula_HoZn2Cu3_gen_output0_spg_6_6_struct_000033_spg6_relaxed.cif,-0.0011371747,-6.07807416544282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoZn2Cu3_gen_output0_spg_6_6_struct_000033_spg6_relaxed.cif,-0.23880139,HoZn2Cu3_gen_output0_spg_6_6_struct_000033_spg6,7.166666666666667,1.5723301886761007
CrystalFormer-alex20,formula_HfGaCuSn_gen_output0_spg_57_57_struct_000050_spg57_relaxed.cif,-0.00060180575,-0.0663533721982606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfGaCuSn_gen_output0_spg_57_57_struct_000050_spg57_relaxed.cif,-0.28447598,HfGaCuSn_gen_output0_spg_57_57_struct_000050_spg57,4.0,0.0
CrystalFormer-alex20,formula_GaHgGe_gen_output1_spg_156_156_struct_000080_spg156_relaxed.cif,0.00080335885,-2.5942098216948177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaHgGe_gen_output1_spg_156_156_struct_000080_spg156_relaxed.cif,0.20433882,GaHgGe_gen_output1_spg_156_156_struct_000080_spg156,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_GaNi_gen_output0_spg_198_198_struct_000044_spg198_relaxed.cif,-0.0006398149,-0.0393863781705704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaNi_gen_output0_spg_198_198_struct_000044_spg198_relaxed.cif,-0.35912156,GaNi_gen_output0_spg_198_198_struct_000044_spg198,7.0,0.0
CrystalFormer-alex20,formula_H5Ir2Pt2Rh_gen_output1_spg_8_8_struct_000078_spg8_relaxed.cif,-0.0010017157,-2.3830659134377785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H5Ir2Pt2Rh_gen_output1_spg_8_8_struct_000078_spg8_relaxed.cif,-0.0030827671,H5Ir2Pt2Rh_gen_output1_spg_8_8_struct_000078_spg8,2.8,0.9797958971132712
CrystalFormer-alex20,formula_Hg3Te2I_gen_output3_spg_2_2_struct_000056_spg2_relaxed.cif,0.0019882135,-0.3162770055734838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hg3Te2I_gen_output3_spg_2_2_struct_000056_spg2_relaxed.cif,-0.1845392,Hg3Te2I_gen_output3_spg_2_2_struct_000056_spg2,2.0,0.0
CrystalFormer-alex20,formula_Hf4Cu_gen_output0_spg_43_43_struct_000022_spg43_relaxed.cif,-0.001273714,-1.16949537923522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf4Cu_gen_output0_spg_43_43_struct_000022_spg43_relaxed.cif,-0.007849261,Hf4Cu_gen_output0_spg_43_43_struct_000022_spg43,6.4,1.9595917942265424
CrystalFormer-alex20,formula_In4AgHgBi2_gen_output5_spg_1_1_struct_000008_spg1_relaxed.cif,-0.0014791861,-0.1948527798184021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4AgHgBi2_gen_output5_spg_1_1_struct_000008_spg1_relaxed.cif,-0.025959238,In4AgHgBi2_gen_output5_spg_1_1_struct_000008_spg1,5.75,1.0897247358851685
CrystalFormer-alex20,formula_GaHg2Pb_gen_output1_spg_122_122_struct_000052_spg122_relaxed.cif,-0.0019322038,-0.7042265087778103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaHg2Pb_gen_output1_spg_122_122_struct_000052_spg122_relaxed.cif,-0.017138258,GaHg2Pb_gen_output1_spg_122_122_struct_000052_spg122,3.5,1.6583123951777
CrystalFormer-alex20,formula_InAgSe2_gen_output0_spg_4_4_struct_000044_spg4_relaxed.cif,0.0017076805,-1.6261472157715506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAgSe2_gen_output0_spg_4_4_struct_000044_spg4_relaxed.cif,-0.43044227,InAgSe2_gen_output0_spg_4_4_struct_000044_spg4,4.0,1.0
CrystalFormer-alex20,formula_H5Pd2Pb_gen_output1_spg_140_140_struct_000098_spg140_relaxed.cif,-0.0004171133,-9.685338570425513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H5Pd2Pb_gen_output1_spg_140_140_struct_000098_spg140_relaxed.cif,0.15166649,H5Pd2Pb_gen_output1_spg_140_140_struct_000098_spg140,3.75,5.448623679425842
CrystalFormer-alex20,formula_Hg4Te8I3_gen_output0_spg_215_215_struct_000051_spg215_relaxed.cif,-0.00039371103,-2.968521972173764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hg4Te8I3_gen_output0_spg_215_215_struct_000051_spg215_relaxed.cif,1.2002975,Hg4Te8I3_gen_output0_spg_215_215_struct_000051_spg215,4.0,2.0
CrystalFormer-alex20,formula_In6AgBi5_gen_output5_spg_71_71_struct_000088_spg71_relaxed.cif,0.0007843785,-0.39281042371116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In6AgBi5_gen_output5_spg_71_71_struct_000088_spg71_relaxed.cif,-0.055200502,In6AgBi5_gen_output5_spg_71_71_struct_000088_spg71,5.666666666666667,3.144660377352201
CrystalFormer-alex20,formula_GdTmZnIn_gen_output1_spg_99_99_struct_000031_spg99_relaxed.cif,-0.0006121434,-4.0244236563293614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmZnIn_gen_output1_spg_99_99_struct_000031_spg99_relaxed.cif,-0.4279795,GdTmZnIn_gen_output1_spg_99_99_struct_000031_spg99,8.0,0.0
CrystalFormer-alex20,formula_GdYSi_gen_output4_spg_189_189_struct_000081_spg189_relaxed.cif,-0.0004842691,-1.1055915524092027e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdYSi_gen_output4_spg_189_189_struct_000081_spg189_relaxed.cif,-0.61534286,GdYSi_gen_output4_spg_189_189_struct_000081_spg189,6.666666666666667,2.0548046676563256
CrystalFormer-alex20,formula_GdTmZnOs_gen_output4_spg_216_216_struct_000065_spg216_relaxed.cif,3.3155084e-07,8.220252147284944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GdTmZnOs_gen_output4_spg_216_216_struct_000065_spg216_relaxed.cif,-0.32431978,GdTmZnOs_gen_output4_spg_216_216_struct_000065_spg216,8.0,0.0
CrystalFormer-alex20,formula_InBiO4_gen_output0_spg_141_141_struct_000182_spg141_relaxed.cif,0.003168527,-6.312165798648713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InBiO4_gen_output0_spg_141_141_struct_000182_spg141_relaxed.cif,-1.2366159,InBiO4_gen_output0_spg_141_141_struct_000182_spg141,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_Ga4Mo2W_gen_output0_spg_43_43_struct_000056_spg43_relaxed.cif,0.0014127307,-1.6396896039093705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ga4Mo2W_gen_output0_spg_43_43_struct_000056_spg43_relaxed.cif,-0.05599825,Ga4Mo2W_gen_output0_spg_43_43_struct_000056_spg43,7.142857142857143,0.8329931278350428
CrystalFormer-alex20,formula_HoMg2Sc_gen_output1_spg_99_99_struct_000045_spg99_relaxed.cif,-0.0004782416,-0.0521601612105561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoMg2Sc_gen_output1_spg_99_99_struct_000045_spg99_relaxed.cif,-0.02860871,HoMg2Sc_gen_output1_spg_99_99_struct_000045_spg99,8.0,0.0
CrystalFormer-alex20,formula_Hf6Bi6Te5_gen_output0_spg_162_162_struct_000108_spg162_relaxed.cif,-0.0013799518,-0.7218001823896959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Hf6Bi6Te5_gen_output0_spg_162_162_struct_000108_spg162_relaxed.cif,-0.101719916,Hf6Bi6Te5_gen_output0_spg_162_162_struct_000108_spg162,6.823529411764706,1.4239668749306125
CrystalFormer-alex20,formula_InFeGe_gen_output5_spg_62_62_struct_000074_spg62_relaxed.cif,-0.00081939995,-5.847624212736836e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InFeGe_gen_output5_spg_62_62_struct_000074_spg62_relaxed.cif,-0.05056569,InFeGe_gen_output5_spg_62_62_struct_000074_spg62,4.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_InAgHgBiSe4_gen_output0_spg_82_82_struct_000074_spg82_relaxed.cif,0.004846927,-0.3208117682436107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAgHgBiSe4_gen_output0_spg_82_82_struct_000074_spg82_relaxed.cif,-0.36375168,InAgHgBiSe4_gen_output0_spg_82_82_struct_000074_spg82,4.0,0.0
CrystalFormer-alex20,formula_GeS2_gen_output2_spg_2_2_struct_000041_spg2_relaxed.cif,0.9985814,-0.0170210058232565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GeS2_gen_output2_spg_2_2_struct_000041_spg2_relaxed.cif,-0.40392172,GeS2_gen_output2_spg_2_2_struct_000041_spg2,2.0,0.816496580927726
CrystalFormer-alex20,formula_In2Bi3_gen_output0_spg_167_167_struct_000145_spg167_relaxed.cif,0.002379395,-0.6271683803356515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2Bi3_gen_output0_spg_167_167_struct_000145_spg167_relaxed.cif,-0.046988353,In2Bi3_gen_output0_spg_167_167_struct_000145_spg167,5.2,1.4696938456699067
CrystalFormer-alex20,formula_H2O2_gen_output0_spg_113_113_struct_000080_spg113_relaxed.cif,0.99812686,-5.184098997278246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_H2O2_gen_output0_spg_113_113_struct_000080_spg113_relaxed.cif,-0.42843792,H2O2_gen_output0_spg_113_113_struct_000080_spg113,1.0,0.0
CrystalFormer-alex20,formula_Ge2S5_gen_output0_spg_4_4_struct_000078_spg4_relaxed.cif,0.9996716,-0.1178988686422917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ge2S5_gen_output0_spg_4_4_struct_000078_spg4_relaxed.cif,-0.63258046,Ge2S5_gen_output0_spg_4_4_struct_000078_spg4,1.8571428571428572,0.989743318610787
CrystalFormer-alex20,formula_GaWO4_gen_output0_spg_13_13_struct_000151_spg13_relaxed.cif,0.99816,-4.895228150379231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaWO4_gen_output0_spg_13_13_struct_000151_spg13_relaxed.cif,-2.153045,GaWO4_gen_output0_spg_13_13_struct_000151_spg13,4.0,1.4142135623730951
CrystalFormer-alex20,formula_In3Pb7_gen_output0_spg_186_186_struct_000113_spg186_relaxed.cif,0.0009925738,-0.5513482855541509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3Pb7_gen_output0_spg_186_186_struct_000113_spg186_relaxed.cif,-0.012035161,In3Pb7_gen_output0_spg_186_186_struct_000113_spg186,6.0,1.3416407864998738
CrystalFormer-alex20,formula_GaCuAg2_gen_output0_spg_25_25_struct_000067_spg25_relaxed.cif,-0.00022595748,-0.150421142766789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaCuAg2_gen_output0_spg_25_25_struct_000067_spg25_relaxed.cif,0.018730193,GaCuAg2_gen_output0_spg_25_25_struct_000067_spg25,12.0,0.0
CrystalFormer-alex20,formula_InAg7Hg5_gen_output2_spg_44_44_struct_000013_spg44_relaxed.cif,0.0009472184,-1.070257908410976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAg7Hg5_gen_output2_spg_44_44_struct_000013_spg44_relaxed.cif,0.052613392,InAg7Hg5_gen_output2_spg_44_44_struct_000013_spg44,7.846153846153846,2.213460703067409
CrystalFormer-alex20,formula_In4PtAu_gen_output1_spg_4_4_struct_000071_spg4_relaxed.cif,0.0015204586,-0.6128179416075342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In4PtAu_gen_output1_spg_4_4_struct_000071_spg4_relaxed.cif,-0.2841729,In4PtAu_gen_output1_spg_4_4_struct_000071_spg4,5.333333333333333,2.0548046676563256
CrystalFormer-alex20,formula_In3AgBi5_gen_output0_spg_193_193_struct_000096_spg193_relaxed.cif,1.2516975e-06,-1.076165600287914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3AgBi5_gen_output0_spg_193_193_struct_000096_spg193_relaxed.cif,-0.009265661,In3AgBi5_gen_output0_spg_193_193_struct_000096_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_Ho2Tm7_gen_output0_spg_136_136_struct_000112_spg136_relaxed.cif,-0.00051347166,-0.5580607773778367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2Tm7_gen_output0_spg_136_136_struct_000112_spg136_relaxed.cif,0.008670837,Ho2Tm7_gen_output0_spg_136_136_struct_000112_spg136,12.0,0.0
CrystalFormer-alex20,formula_In3Pb_gen_output1_spg_155_155_struct_000022_spg155_relaxed.cif,0.0014026016,-9.34055828942074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3Pb_gen_output1_spg_155_155_struct_000022_spg155_relaxed.cif,-0.07323994,In3Pb_gen_output1_spg_155_155_struct_000022_spg155,7.5,2.598076211353316
CrystalFormer-alex20,formula_HoErIn2_gen_output0_spg_13_13_struct_000159_spg13_relaxed.cif,0.00087923184,-1.7502953749341683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoErIn2_gen_output0_spg_13_13_struct_000159_spg13_relaxed.cif,-0.41243023,HoErIn2_gen_output0_spg_13_13_struct_000159_spg13,11.0,0.0
CrystalFormer-alex20,formula_InBiH_gen_output0_spg_59_59_struct_000082_spg59_relaxed.cif,0.99720633,-7.967200775325187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InBiH_gen_output0_spg_59_59_struct_000082_spg59_relaxed.cif,0.014118239,InBiH_gen_output0_spg_59_59_struct_000082_spg59,1.6666666666666667,0.4714045207910317
CrystalFormer-alex20,formula_In3AgBi3_gen_output0_spg_176_176_struct_000059_spg176_relaxed.cif,0.00054908916,-0.3060420149907885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In3AgBi3_gen_output0_spg_176_176_struct_000059_spg176_relaxed.cif,0.016952947,In3AgBi3_gen_output0_spg_176_176_struct_000059_spg176,11.142857142857142,0.34992710611188255
CrystalFormer-alex20,formula_GaSeN_gen_output0_spg_41_41_struct_000011_spg41_relaxed.cif,0.0019197874,-0.0739143898504236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaSeN_gen_output0_spg_41_41_struct_000011_spg41_relaxed.cif,0.058617532,GaSeN_gen_output0_spg_41_41_struct_000011_spg41,2.0,0.816496580927726
CrystalFormer-alex20,formula_InHgOF3_gen_output1_spg_7_7_struct_000026_spg7_relaxed.cif,1.0035206,-0.3143998275467233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InHgOF3_gen_output1_spg_7_7_struct_000026_spg7_relaxed.cif,-1.5546494,InHgOF3_gen_output1_spg_7_7_struct_000026_spg7,1.6666666666666667,0.7453559924999298
CrystalFormer-alex20,formula_InAgHg3BiSe2_gen_output0_spg_3_3_struct_000055_spg3_relaxed.cif,0.0005508922,-1.1127596413181091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_InAgHg3BiSe2_gen_output0_spg_3_3_struct_000055_spg3_relaxed.cif,-0.16317075,InAgHg3BiSe2_gen_output0_spg_3_3_struct_000055_spg3,2.75,1.3919410907075054
CrystalFormer-alex20,formula_GaSnPb2Se5_gen_output0_spg_36_36_struct_000030_spg36_relaxed.cif,0.9986278,-0.3978415283950701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_GaSnPb2Se5_gen_output0_spg_36_36_struct_000030_spg36_relaxed.cif,-0.5813478,GaSnPb2Se5_gen_output0_spg_36_36_struct_000030_spg36,3.2222222222222223,1.74977952755818
CrystalFormer-alex20,formula_In2BiPbF8_gen_output1_spg_119_119_struct_000059_spg119_relaxed.cif,0.007630579,-6.545841889806612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_In2BiPbF8_gen_output1_spg_119_119_struct_000059_spg119_relaxed.cif,-2.5872076,In2BiPbF8_gen_output1_spg_119_119_struct_000059_spg119,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_HoSc2Al2In_gen_output2_spg_6_6_struct_000007_spg6_relaxed.cif,5.5477023e-05,-0.0408683521128267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HoSc2Al2In_gen_output2_spg_6_6_struct_000007_spg6_relaxed.cif,-0.44382653,HoSc2Al2In_gen_output2_spg_6_6_struct_000007_spg6,10.333333333333334,1.8856180831641265
CrystalFormer-alex20,formula_HfCu2SiSnO5_gen_output5_spg_1_1_struct_000047_spg1_relaxed.cif,1.0003183,-0.1345527941238561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCu2SiSnO5_gen_output5_spg_1_1_struct_000047_spg1_relaxed.cif,-2.0336742,HfCu2SiSnO5_gen_output5_spg_1_1_struct_000047_spg1,2.3,1.1
CrystalFormer-alex20,formula_Gd2AgBi_gen_output49_spg_225_225_struct_000095_spg225_relaxed.cif,-0.0002629608,-1.0352109623070884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Gd2AgBi_gen_output49_spg_225_225_struct_000095_spg225_relaxed.cif,-0.62560517,Gd2AgBi_gen_output49_spg_225_225_struct_000095_spg225,8.0,0.0
CrystalFormer-alex20,formula_HfCuPd6_gen_output0_spg_200_200_struct_000025_spg200_relaxed.cif,-0.0007649958,-1.2432695349495502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_HfCuPd6_gen_output0_spg_200_200_struct_000025_spg200_relaxed.cif,-0.5107877,HfCuPd6_gen_output0_spg_200_200_struct_000025_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Ho2ZnS4_gen_output0_spg_122_122_struct_000077_spg122_relaxed.cif,1.0004838,-2.089592017260375e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part0/formula_Ho2ZnS4_gen_output0_spg_122_122_struct_000077_spg122_relaxed.cif,-2.0045161,Ho2ZnS4_gen_output0_spg_122_122_struct_000077_spg122,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_V2O2F3_gen_output0_spg_199_199_struct_000012_spg199_relaxed.cif,1.0019166,-2.177936956673303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2O2F3_gen_output0_spg_199_199_struct_000012_spg199_relaxed.cif,-2.7592046,V2O2F3_gen_output0_spg_199_199_struct_000012_spg199,1.4285714285714286,0.4948716593053936
CrystalFormer-alex20,formula_V3Fe(BO3)4_gen_output1_spg_155_155_struct_000009_spg155_relaxed.cif,1.0002643,-5.701348234756774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3Fe(BO3)4_gen_output1_spg_155_155_struct_000009_spg155_relaxed.cif,-2.5725417,V3Fe(BO3)4_gen_output1_spg_155_155_struct_000009_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_VOsPbO6_gen_output0_spg_163_163_struct_000055_spg163_relaxed.cif,-0.002988685,-2.2942058647123337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VOsPbO6_gen_output0_spg_163_163_struct_000055_spg163_relaxed.cif,-1.8517855,VOsPbO6_gen_output0_spg_163_163_struct_000055_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_Tm3BeGa3Ge2_gen_output0_spg_189_189_struct_000074_spg189_relaxed.cif,-0.00036799535,-1.1759573576294569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3BeGa3Ge2_gen_output0_spg_189_189_struct_000074_spg189_relaxed.cif,-0.6423598,Tm3BeGa3Ge2_gen_output0_spg_189_189_struct_000074_spg189,5.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_VHgRuCl6_gen_output1_spg_4_4_struct_000092_spg4_relaxed.cif,1.0007702,-0.2793948492766965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VHgRuCl6_gen_output1_spg_4_4_struct_000092_spg4_relaxed.cif,-1.1965253,VHgRuCl6_gen_output1_spg_4_4_struct_000092_spg4,1.7777777777777777,0.9162456945817024
CrystalFormer-alex20,formula_VTc4Mo5_gen_output0_spg_116_116_struct_000006_spg116_relaxed.cif,-0.00022406131,-2.0076335568318946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VTc4Mo5_gen_output0_spg_116_116_struct_000006_spg116_relaxed.cif,0.09436706,VTc4Mo5_gen_output0_spg_116_116_struct_000006_spg116,4.0,1.4142135623730951
CrystalFormer-alex20,formula_TlS2_gen_output0_spg_33_33_struct_000019_spg33_relaxed.cif,0.017446846,-0.884939291967857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlS2_gen_output0_spg_33_33_struct_000019_spg33_relaxed.cif,-0.57082444,TlS2_gen_output0_spg_33_33_struct_000019_spg33,3.3333333333333335,3.2998316455372216
CrystalFormer-alex20,formula_TlFeHgCl2_gen_output3_spg_5_5_struct_000043_spg5_relaxed.cif,-0.0012243018,-0.4384545876526898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlFeHgCl2_gen_output3_spg_5_5_struct_000043_spg5_relaxed.cif,-0.8600558,TlFeHgCl2_gen_output3_spg_5_5_struct_000043_spg5,2.4,1.8547236990991407
CrystalFormer-alex20,formula_TmScAlAu_gen_output0_spg_99_99_struct_000014_spg99_relaxed.cif,-0.00022645667,-5.909712481796412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmScAlAu_gen_output0_spg_99_99_struct_000014_spg99_relaxed.cif,-0.68221104,TmScAlAu_gen_output0_spg_99_99_struct_000014_spg99,8.5,0.5
CrystalFormer-alex20,formula_TmIn2Pb_gen_output0_spg_99_99_struct_000083_spg99_relaxed.cif,0.0007031448,-1.2736035388956943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmIn2Pb_gen_output0_spg_99_99_struct_000083_spg99_relaxed.cif,-0.29946917,TmIn2Pb_gen_output0_spg_99_99_struct_000083_spg99,8.5,2.0615528128088303
CrystalFormer-alex20,formula_VO3F_gen_output0_spg_108_108_struct_000034_spg108_relaxed.cif,0.9995862,-9.40445762985978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VO3F_gen_output0_spg_108_108_struct_000034_spg108_relaxed.cif,-1.3751636,VO3F_gen_output0_spg_108_108_struct_000034_spg108,1.2,0.4
CrystalFormer-alex20,formula_UPaCS_gen_output13_spg_166_166_struct_000090_spg166_relaxed.cif,2.1226704e-05,-1.1328482267368657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPaCS_gen_output13_spg_166_166_struct_000090_spg166_relaxed.cif,-1.0637609,UPaCS_gen_output13_spg_166_166_struct_000090_spg166,6.0,0.0
CrystalFormer-alex20,formula_V3CoS4_gen_output0_spg_215_215_struct_000014_spg215_relaxed.cif,0.00089180097,-2.1932263548804825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3CoS4_gen_output0_spg_215_215_struct_000014_spg215_relaxed.cif,-0.85958874,V3CoS4_gen_output0_spg_215_215_struct_000014_spg215,4.0,0.0
CrystalFormer-alex20,formula_TmScCu2_gen_output30_spg_225_225_struct_000018_spg225_relaxed.cif,-0.00039209425,9.376807731279674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmScCu2_gen_output30_spg_225_225_struct_000018_spg225_relaxed.cif,-0.26219362,TmScCu2_gen_output30_spg_225_225_struct_000018_spg225,8.0,0.0
CrystalFormer-alex20,formula_TlCu3I4_gen_output0_spg_42_42_struct_000018_spg42_relaxed.cif,0.9995867,-0.0165034513463311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCu3I4_gen_output0_spg_42_42_struct_000018_spg42_relaxed.cif,-0.111099556,TlCu3I4_gen_output0_spg_42_42_struct_000018_spg42,3.5,0.5
CrystalFormer-alex20,formula_TmNpNi4_gen_output6_spg_216_216_struct_000004_spg216_relaxed.cif,5.1956624e-05,-1.9357073716975965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNpNi4_gen_output6_spg_216_216_struct_000004_spg216_relaxed.cif,-0.3900234,TmNpNi4_gen_output6_spg_216_216_struct_000004_spg216,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_TmMg3Hg4_gen_output0_spg_51_51_struct_000024_spg51_relaxed.cif,-0.00050952286,-1.0859291908818105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmMg3Hg4_gen_output0_spg_51_51_struct_000024_spg51_relaxed.cif,-0.33095387,TmMg3Hg4_gen_output0_spg_51_51_struct_000024_spg51,8.0,0.0
CrystalFormer-alex20,formula_Tm2Si3_gen_output0_spg_71_71_struct_000073_spg71_relaxed.cif,0.00052664056,-1.5274999603191906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Si3_gen_output0_spg_71_71_struct_000073_spg71_relaxed.cif,-0.6501564,Tm2Si3_gen_output0_spg_71_71_struct_000073_spg71,5.2,2.3151673805580453
CrystalFormer-alex20,formula_VB_gen_output0_spg_26_26_struct_000069_spg26_relaxed.cif,-0.00014558062,-1.8645849066956665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VB_gen_output0_spg_26_26_struct_000069_spg26_relaxed.cif,-0.8494067,VB_gen_output0_spg_26_26_struct_000069_spg26,4.5,2.5
CrystalFormer-alex20,formula_Tm5(TlSn)2_gen_output0_spg_64_64_struct_000006_spg64_relaxed.cif,0.0008428022,-0.2057336287822701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5(TlSn)2_gen_output0_spg_64_64_struct_000006_spg64_relaxed.cif,-0.51408446,Tm5(TlSn)2_gen_output0_spg_64_64_struct_000006_spg64,6.0,0.6666666666666666
CrystalFormer-alex20,formula_VHgRu(BrCl2)2_gen_output0_spg_7_7_struct_000098_spg7_relaxed.cif,1.0009595,-0.1865581636984132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VHgRu(BrCl2)2_gen_output0_spg_7_7_struct_000098_spg7_relaxed.cif,-1.0954626,VHgRu(BrCl2)2_gen_output0_spg_7_7_struct_000098_spg7,1.5555555555555556,0.8314794192830981
CrystalFormer-alex20,formula_U3Se2S_gen_output3_spg_15_15_struct_000018_spg15_relaxed.cif,-0.0011691377,-7.751412845969144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3Se2S_gen_output3_spg_15_15_struct_000018_spg15_relaxed.cif,-1.2437944,U3Se2S_gen_output3_spg_15_15_struct_000018_spg15,6.0,0.0
CrystalFormer-alex20,formula_TlCdAg2Hg5_gen_output0_spg_36_36_struct_000070_spg36_relaxed.cif,-0.00022039562,-0.3431191943552614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCdAg2Hg5_gen_output0_spg_36_36_struct_000070_spg36_relaxed.cif,0.03072685,TlCdAg2Hg5_gen_output0_spg_36_36_struct_000070_spg36,8.333333333333334,2.309401076758503
CrystalFormer-alex20,formula_Tm2Ge2Rh5Pb_gen_output1_spg_127_127_struct_000001_spg127_relaxed.cif,-0.0006429106,-5.9466624775779985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Ge2Rh5Pb_gen_output1_spg_127_127_struct_000001_spg127_relaxed.cif,-0.7838713,Tm2Ge2Rh5Pb_gen_output1_spg_127_127_struct_000001_spg127,4.2,2.039607805437114
CrystalFormer-alex20,formula_V3Co_gen_output0_spg_223_223_struct_000005_spg223_relaxed.cif,-0.0011268072,-5.919598757553345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3Co_gen_output0_spg_223_223_struct_000005_spg223_relaxed.cif,-0.15768825,V3Co_gen_output0_spg_223_223_struct_000005_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_TlV2Hg2O7_gen_output0_spg_155_155_struct_000073_spg155_relaxed.cif,0.9972992,-0.9245187289163718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlV2Hg2O7_gen_output0_spg_155_155_struct_000073_spg155_relaxed.cif,-1.6618257,TlV2Hg2O7_gen_output0_spg_155_155_struct_000073_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_TlCl2_gen_output0_spg_140_140_struct_000099_spg140_relaxed.cif,0.99997175,-7.206969291587769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCl2_gen_output0_spg_140_140_struct_000099_spg140_relaxed.cif,-1.172502,TlCl2_gen_output0_spg_140_140_struct_000099_spg140,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_TlIn2BiI6_gen_output0_spg_146_146_struct_000037_spg146_relaxed.cif,0.9984683,-0.2041734170481006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlIn2BiI6_gen_output0_spg_146_146_struct_000037_spg146_relaxed.cif,-0.5377147,TlIn2BiI6_gen_output0_spg_146_146_struct_000037_spg146,3.0,2.449489742783178
CrystalFormer-alex20,formula_TlCu(GeS3)2_gen_output7_spg_15_15_struct_000003_spg15_relaxed.cif,1.0004269,-0.0187618215117252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCu(GeS3)2_gen_output7_spg_15_15_struct_000003_spg15_relaxed.cif,-0.66243196,TlCu(GeS3)2_gen_output7_spg_15_15_struct_000003_spg15,2.4,1.1135528725660044
CrystalFormer-alex20,formula_Tm2Zn2Cu3_gen_output9_spg_63_63_struct_000014_spg63_relaxed.cif,-0.00095144287,-0.9553638464836326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Zn2Cu3_gen_output9_spg_63_63_struct_000014_spg63_relaxed.cif,-0.3251461,Tm2Zn2Cu3_gen_output9_spg_63_63_struct_000014_spg63,5.857142857142857,3.18157963590287
CrystalFormer-alex20,formula_Tm3CuPt2_gen_output9_spg_123_123_struct_000015_spg123_relaxed.cif,-0.00056101754,-0.8412519273769479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3CuPt2_gen_output9_spg_123_123_struct_000015_spg123_relaxed.cif,-1.0021398,Tm3CuPt2_gen_output9_spg_123_123_struct_000015_spg123,8.0,0.0
CrystalFormer-alex20,formula_Tm2ZnGa3_gen_output0_spg_69_69_struct_000010_spg69_relaxed.cif,-0.00058352575,-1.6711080388218469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2ZnGa3_gen_output0_spg_69_69_struct_000010_spg69_relaxed.cif,-0.5894831,Tm2ZnGa3_gen_output0_spg_69_69_struct_000010_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_Tm(CuAs)3_gen_output0_spg_176_176_struct_000080_spg176_relaxed.cif,-0.0005572364,-9.333733314272769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(CuAs)3_gen_output0_spg_176_176_struct_000080_spg176_relaxed.cif,-0.47281283,Tm(CuAs)3_gen_output0_spg_176_176_struct_000080_spg176,5.571428571428571,3.8491981672307087
CrystalFormer-alex20,formula_U2Pa3FeRu3_gen_output0_spg_46_46_struct_000081_spg46_relaxed.cif,0.00063224137,-1.341409207743782e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2Pa3FeRu3_gen_output0_spg_46_46_struct_000081_spg46_relaxed.cif,-0.31188267,U2Pa3FeRu3_gen_output0_spg_46_46_struct_000081_spg46,3.6666666666666665,1.3333333333333333
CrystalFormer-alex20,formula_TlCdAuS2_gen_output0_spg_13_13_struct_000057_spg13_relaxed.cif,0.9990736,-8.612992674248613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCdAuS2_gen_output0_spg_13_13_struct_000057_spg13_relaxed.cif,-0.6609179,TlCdAuS2_gen_output0_spg_13_13_struct_000057_spg13,2.8,1.9390719429665317
CrystalFormer-alex20,formula_TlFe2CuBr8_gen_output0_spg_147_147_struct_000078_spg147_relaxed.cif,-0.0007134974,-0.6685821062753925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlFe2CuBr8_gen_output0_spg_147_147_struct_000078_spg147_relaxed.cif,-0.7538742,TlFe2CuBr8_gen_output0_spg_147_147_struct_000078_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_TlCuBr2_gen_output0_spg_152_152_struct_000008_spg152_relaxed.cif,0.9983065,-0.4398352906918104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCuBr2_gen_output0_spg_152_152_struct_000008_spg152_relaxed.cif,-0.67742753,TlCuBr2_gen_output0_spg_152_152_struct_000008_spg152,2.0,1.224744871391589
CrystalFormer-alex20,formula_V2BO3_gen_output0_spg_18_18_struct_000004_spg18_relaxed.cif,1.0002367,-0.1364404700784051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2BO3_gen_output0_spg_18_18_struct_000004_spg18_relaxed.cif,-2.1705608,V2BO3_gen_output0_spg_18_18_struct_000004_spg18,2.3333333333333335,1.1055415967851334
CrystalFormer-alex20,formula_TmGa3Cu2_gen_output2_spg_191_191_struct_000051_spg191_relaxed.cif,-0.0015587807,-0.5359786362012701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmGa3Cu2_gen_output2_spg_191_191_struct_000051_spg191_relaxed.cif,-0.41650885,TmGa3Cu2_gen_output2_spg_191_191_struct_000051_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_Tm4Co3Pt_gen_output1_spg_25_25_struct_000012_spg25_relaxed.cif,-0.0012518428,-0.0220931727836938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Co3Pt_gen_output1_spg_25_25_struct_000012_spg25_relaxed.cif,-0.54155934,Tm4Co3Pt_gen_output1_spg_25_25_struct_000012_spg25,4.625,2.394655507583502
CrystalFormer-alex20,formula_Tm2Al_gen_output3_spg_140_140_struct_000055_spg140_relaxed.cif,0.00010872632,5.515336488216674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Al_gen_output3_spg_140_140_struct_000055_spg140_relaxed.cif,-0.28566378,Tm2Al_gen_output3_spg_140_140_struct_000055_spg140,6.0,2.8284271247461903
CrystalFormer-alex20,formula_V2Fe3Ir_gen_output1_spg_65_65_struct_000077_spg65_relaxed.cif,-0.0010944307,-1.4759811993081875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2Fe3Ir_gen_output1_spg_65_65_struct_000077_spg65_relaxed.cif,-0.22490688,V2Fe3Ir_gen_output1_spg_65_65_struct_000077_spg65,10.666666666666666,1.4907119849998596
CrystalFormer-alex20,formula_TmCu4_gen_output1_spg_65_65_struct_000098_spg65_relaxed.cif,-0.00039240718,-2.888335685508292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCu4_gen_output1_spg_65_65_struct_000098_spg65_relaxed.cif,-0.1611475,TmCu4_gen_output1_spg_65_65_struct_000098_spg65,4.0,3.286335345030997
CrystalFormer-alex20,formula_U2Fe4P3Rh_gen_output0_spg_115_115_struct_000186_spg115_relaxed.cif,-2.3517758e-05,-1.0789699656708052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2Fe4P3Rh_gen_output0_spg_115_115_struct_000186_spg115_relaxed.cif,-0.7211753,U2Fe4P3Rh_gen_output0_spg_115_115_struct_000186_spg115,5.2,2.6381811916545836
CrystalFormer-alex20,formula_Tm5Zn2Pt_gen_output1_spg_140_140_struct_000016_spg140_relaxed.cif,0.00016986579,5.1842064406706326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Zn2Pt_gen_output1_spg_140_140_struct_000016_spg140_relaxed.cif,-0.52578247,Tm5Zn2Pt_gen_output1_spg_140_140_struct_000016_spg140,4.75,2.384848003542364
CrystalFormer-alex20,formula_Tm(AlNi)6_gen_output5_spg_71_71_struct_000034_spg71_relaxed.cif,-1.5817583e-05,-1.265920478584368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(AlNi)6_gen_output5_spg_71_71_struct_000034_spg71_relaxed.cif,-0.57120174,Tm(AlNi)6_gen_output5_spg_71_71_struct_000034_spg71,8.461538461538462,1.5499570522776835
CrystalFormer-alex20,formula_TlCdInF6_gen_output3_spg_74_74_struct_000063_spg74_relaxed.cif,1.000271,-1.4169210450084415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCdInF6_gen_output3_spg_74_74_struct_000063_spg74_relaxed.cif,-2.5851336,TlCdInF6_gen_output3_spg_74_74_struct_000063_spg74,2.7777777777777777,1.7497795275581802
CrystalFormer-alex20,formula_Tm3NiBi_gen_output1_spg_59_59_struct_000009_spg59_relaxed.cif,-0.0006106347,-0.4610084838028244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3NiBi_gen_output1_spg_59_59_struct_000009_spg59_relaxed.cif,-0.5463924,Tm3NiBi_gen_output1_spg_59_59_struct_000009_spg59,4.4,2.6532998322843198
CrystalFormer-alex20,formula_TlCdIn_gen_output0_spg_107_107_struct_000261_spg107_relaxed.cif,-0.002963759,-0.0019613192660941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCdIn_gen_output0_spg_107_107_struct_000261_spg107_relaxed.cif,-0.0069602877,TlCdIn_gen_output0_spg_107_107_struct_000261_spg107,9.333333333333334,1.8856180831641267
CrystalFormer-alex20,formula_TmThSc_gen_output1_spg_107_107_struct_000013_spg107_relaxed.cif,-0.0004672259,-0.3819129031086827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmThSc_gen_output1_spg_107_107_struct_000013_spg107_relaxed.cif,0.009526446,TmThSc_gen_output1_spg_107_107_struct_000013_spg107,12.0,0.0
CrystalFormer-alex20,formula_V3CoOs4_gen_output0_spg_47_47_struct_000047_spg47_relaxed.cif,-0.0015169755,-3.388727503422284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3CoOs4_gen_output0_spg_47_47_struct_000047_spg47_relaxed.cif,-0.24475783,V3CoOs4_gen_output0_spg_47_47_struct_000047_spg47,10.5,1.6583123951777
CrystalFormer-alex20,formula_Tm2Cd4In3_gen_output4_spg_164_164_struct_000031_spg164_relaxed.cif,-0.0012806691,-1.6539590029876114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Cd4In3_gen_output4_spg_164_164_struct_000031_spg164_relaxed.cif,-0.29150033,Tm2Cd4In3_gen_output4_spg_164_164_struct_000031_spg164,8.0,2.0
CrystalFormer-alex20,formula_TlCuF4_gen_output0_spg_88_88_struct_000017_spg88_relaxed.cif,-5.3487718e-05,-1.586706693850159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCuF4_gen_output0_spg_88_88_struct_000017_spg88_relaxed.cif,-2.0164485,TlCuF4_gen_output0_spg_88_88_struct_000017_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_V3Mo5_gen_output0_spg_65_65_struct_000053_spg65_relaxed.cif,-0.0006758012,-1.719480407541678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3Mo5_gen_output0_spg_65_65_struct_000053_spg65_relaxed.cif,-0.15090403,V3Mo5_gen_output0_spg_65_65_struct_000053_spg65,8.0,0.0
CrystalFormer-alex20,formula_U2PaFe3_gen_output3_spg_65_65_struct_000082_spg65_relaxed.cif,0.0008313246,-1.915887576295401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2PaFe3_gen_output3_spg_65_65_struct_000082_spg65_relaxed.cif,-0.1560743,U2PaFe3_gen_output3_spg_65_65_struct_000082_spg65,4.0,3.0550504633038935
CrystalFormer-alex20,formula_Tm4Pt13_gen_output0_spg_229_229_struct_000042_spg229_relaxed.cif,-0.0012315176,-1.301200623975606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Pt13_gen_output0_spg_229_229_struct_000042_spg229_relaxed.cif,-0.94472754,Tm4Pt13_gen_output0_spg_229_229_struct_000042_spg229,6.352941176470588,3.179736882762254
CrystalFormer-alex20,formula_TmCdNi_gen_output0_spg_51_51_struct_000000_spg51_relaxed.cif,-0.0015400201,-1.1598538679176122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCdNi_gen_output0_spg_51_51_struct_000000_spg51_relaxed.cif,-0.42024472,TmCdNi_gen_output0_spg_51_51_struct_000000_spg51,3.888888888888889,1.3698697784375504
CrystalFormer-alex20,formula_Tm2CuPd_gen_output2_spg_38_38_struct_000046_spg38_relaxed.cif,-0.00077421963,-0.0533527240692697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2CuPd_gen_output2_spg_38_38_struct_000046_spg38_relaxed.cif,-0.63139355,Tm2CuPd_gen_output2_spg_38_38_struct_000046_spg38,8.0,1.0
CrystalFormer-alex20,formula_TmZn11Cr_gen_output0_spg_12_12_struct_000240_spg12_relaxed.cif,-0.0009525418,-6.390964038958936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmZn11Cr_gen_output0_spg_12_12_struct_000240_spg12_relaxed.cif,-0.13207199,TmZn11Cr_gen_output0_spg_12_12_struct_000240_spg12,9.538461538461538,3.152907927987569
CrystalFormer-alex20,formula_Tm4Si3Pt_gen_output1_spg_25_25_struct_000006_spg25_relaxed.cif,0.00023299828,-0.0363239591033094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Si3Pt_gen_output1_spg_25_25_struct_000006_spg25_relaxed.cif,-0.9535667,Tm4Si3Pt_gen_output1_spg_25_25_struct_000006_spg25,4.5,2.5
CrystalFormer-alex20,formula_V3FeRh3_gen_output1_spg_160_160_struct_000077_spg160_relaxed.cif,-0.0023109019,-1.139489316297017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3FeRh3_gen_output1_spg_160_160_struct_000077_spg160_relaxed.cif,-0.3865543,V3FeRh3_gen_output1_spg_160_160_struct_000077_spg160,3.857142857142857,2.7994168488950604
CrystalFormer-alex20,formula_VCoMoO6_gen_output0_spg_102_102_struct_000021_spg102_relaxed.cif,-0.0010668971,-2.9841596681199323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VCoMoO6_gen_output0_spg_102_102_struct_000021_spg102_relaxed.cif,-2.0099936,VCoMoO6_gen_output0_spg_102_102_struct_000021_spg102,3.7777777777777777,1.617802197617893
CrystalFormer-alex20,formula_Tm5(CdCo)2_gen_output0_spg_64_64_struct_000002_spg64_relaxed.cif,-0.001655601,-0.5612942151022631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5(CdCo)2_gen_output0_spg_64_64_struct_000002_spg64_relaxed.cif,-0.29096615,Tm5(CdCo)2_gen_output0_spg_64_64_struct_000002_spg64,3.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_TlH2S_gen_output1_spg_9_9_struct_000045_spg9_relaxed.cif,0.99865913,-0.084949152468217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlH2S_gen_output1_spg_9_9_struct_000045_spg9_relaxed.cif,-0.069036536,TlH2S_gen_output1_spg_9_9_struct_000045_spg9,1.5,0.7071067811865476
CrystalFormer-alex20,formula_Tm(ZnCu2)2_gen_output0_spg_1_1_struct_000292_spg1_relaxed.cif,-0.00043667108,-8.482568639860017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(ZnCu2)2_gen_output0_spg_1_1_struct_000292_spg1_relaxed.cif,-0.22264025,Tm(ZnCu2)2_gen_output0_spg_1_1_struct_000292_spg1,6.642857142857143,1.444553458296906
CrystalFormer-alex20,formula_TmSbPd_gen_output0_spg_109_109_struct_000027_spg109_relaxed.cif,-0.00078717247,-0.8105486951741874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSbPd_gen_output0_spg_109_109_struct_000027_spg109_relaxed.cif,-1.0290048,TmSbPd_gen_output0_spg_109_109_struct_000027_spg109,5.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_UMnS3_gen_output0_spg_57_57_struct_000038_spg57_relaxed.cif,0.0013484955,-0.8652231678579927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UMnS3_gen_output0_spg_57_57_struct_000038_spg57_relaxed.cif,-1.4522547,UMnS3_gen_output0_spg_57_57_struct_000038_spg57,4.4,1.019803902718557
CrystalFormer-alex20,formula_Tm4Pb5_gen_output0_spg_193_193_struct_000116_spg193_relaxed.cif,-0.0008251406,1.9093897348681853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Pb5_gen_output0_spg_193_193_struct_000116_spg193_relaxed.cif,-0.43273348,Tm4Pb5_gen_output0_spg_193_193_struct_000116_spg193,8.0,0.816496580927726
CrystalFormer-alex20,formula_Tm2Co_gen_output0_spg_107_107_struct_000069_spg107_relaxed.cif,-0.0013925582,-1.018972123685906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Co_gen_output0_spg_107_107_struct_000069_spg107_relaxed.cif,-0.24658452,Tm2Co_gen_output0_spg_107_107_struct_000069_spg107,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_TlCuCl3_gen_output0_spg_13_13_struct_000177_spg13_relaxed.cif,0.99842274,-0.7677373554254019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCuCl3_gen_output0_spg_13_13_struct_000177_spg13_relaxed.cif,-1.0065758,TlCuCl3_gen_output0_spg_13_13_struct_000177_spg13,2.4,1.019803902718557
CrystalFormer-alex20,formula_V2ZnGaO6_gen_output1_spg_15_15_struct_000021_spg15_relaxed.cif,0.9985726,-12.645432918957232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2ZnGaO6_gen_output1_spg_15_15_struct_000021_spg15_relaxed.cif,-2.2195706,V2ZnGaO6_gen_output1_spg_15_15_struct_000021_spg15,3.2,0.7483314773547882
CrystalFormer-alex20,formula_TmPdPbS3_gen_output1_spg_11_11_struct_000021_spg11_relaxed.cif,0.9989648,-0.966251255794236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmPdPbS3_gen_output1_spg_11_11_struct_000021_spg11_relaxed.cif,-1.3834492,TmPdPbS3_gen_output1_spg_11_11_struct_000021_spg11,4.0,2.23606797749979
CrystalFormer-alex20,formula_TmInCu_gen_output0_spg_51_51_struct_000004_spg51_relaxed.cif,-0.0007780418,-3.57431634497304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmInCu_gen_output0_spg_51_51_struct_000004_spg51_relaxed.cif,-0.40443426,TmInCu_gen_output0_spg_51_51_struct_000004_spg51,4.111111111111111,1.6629588385661962
CrystalFormer-alex20,formula_TmTh3Bi4_gen_output0_spg_13_13_struct_000027_spg13_relaxed.cif,-0.0013736114,2.2252698848488865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTh3Bi4_gen_output0_spg_13_13_struct_000027_spg13_relaxed.cif,-0.6185428,TmTh3Bi4_gen_output0_spg_13_13_struct_000027_spg13,6.0,0.0
CrystalFormer-alex20,formula_VCoMo2_gen_output1_spg_6_6_struct_000005_spg6_relaxed.cif,-0.0016203374,-0.0360444314010129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VCoMo2_gen_output1_spg_6_6_struct_000005_spg6_relaxed.cif,-0.050509125,VCoMo2_gen_output1_spg_6_6_struct_000005_spg6,8.0,0.0
CrystalFormer-alex20,formula_UFeSi_gen_output13_spg_62_62_struct_000031_spg62_relaxed.cif,0.00019913912,-2.0262360832177938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UFeSi_gen_output13_spg_62_62_struct_000031_spg62_relaxed.cif,-0.4648563,UFeSi_gen_output13_spg_62_62_struct_000031_spg62,6.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_Tm12MgCo6_gen_output0_spg_204_204_struct_000000_spg204_relaxed.cif,-0.0016309693,-1.2265123569306034e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm12MgCo6_gen_output0_spg_204_204_struct_000000_spg204_relaxed.cif,-0.2400892,Tm12MgCo6_gen_output0_spg_204_204_struct_000000_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_Tm(PRh2)2_gen_output0_spg_136_136_struct_000030_spg136_relaxed.cif,-0.0012313724,-0.3922991052229506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(PRh2)2_gen_output0_spg_136_136_struct_000030_spg136_relaxed.cif,-0.9517511,Tm(PRh2)2_gen_output0_spg_136_136_struct_000030_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_V6ZnGa5_gen_output1_spg_65_65_struct_000018_spg65_relaxed.cif,-0.00015518814,-1.4410578762203048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V6ZnGa5_gen_output1_spg_65_65_struct_000018_spg65_relaxed.cif,-0.21100675,V6ZnGa5_gen_output1_spg_65_65_struct_000018_spg65,12.0,0.0
CrystalFormer-alex20,formula_TlCrBr4_gen_output0_spg_82_82_struct_000066_spg82_relaxed.cif,0.99731565,-0.1320546139558245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCrBr4_gen_output0_spg_82_82_struct_000066_spg82_relaxed.cif,-1.0762765,TlCrBr4_gen_output0_spg_82_82_struct_000066_spg82,2.0,1.4142135623730951
CrystalFormer-alex20,formula_Tm3Zn2Cu_gen_output5_spg_15_15_struct_000074_spg15_relaxed.cif,0.00069057196,-0.9566490766951776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3Zn2Cu_gen_output5_spg_15_15_struct_000074_spg15_relaxed.cif,-0.3096778,Tm3Zn2Cu_gen_output5_spg_15_15_struct_000074_spg15,6.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_TlCr2O4_gen_output0_spg_88_88_struct_000065_spg88_relaxed.cif,0.986699,-2.762610212868427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCr2O4_gen_output0_spg_88_88_struct_000065_spg88_relaxed.cif,-2.1563091,TlCr2O4_gen_output0_spg_88_88_struct_000065_spg88,1.7142857142857142,1.0301575072754257
CrystalFormer-alex20,formula_UPa(FeO4)2_gen_output0_spg_82_82_struct_000052_spg82_relaxed.cif,0.99959004,-0.2702636912108476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPa(FeO4)2_gen_output0_spg_82_82_struct_000052_spg82_relaxed.cif,-3.0093405,UPa(FeO4)2_gen_output0_spg_82_82_struct_000052_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_UTiTe3_gen_output0_spg_57_57_struct_000025_spg57_relaxed.cif,0.00080156326,-1.2759383147182974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UTiTe3_gen_output0_spg_57_57_struct_000025_spg57_relaxed.cif,-0.9923289,UTiTe3_gen_output0_spg_57_57_struct_000025_spg57,5.8,2.039607805437114
CrystalFormer-alex20,formula_U2AlIn3_gen_output14_spg_194_194_struct_000025_spg194_relaxed.cif,-0.00038689002,-1.092923662916088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2AlIn3_gen_output14_spg_194_194_struct_000025_spg194_relaxed.cif,-0.059633985,U2AlIn3_gen_output14_spg_194_194_struct_000025_spg194,3.3333333333333335,1.7950549357115013
CrystalFormer-alex20,formula_TmNpNO5_gen_output0_spg_31_31_struct_000069_spg31_relaxed.cif,-0.0011554472,-1.6469815619640549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNpNO5_gen_output0_spg_31_31_struct_000069_spg31_relaxed.cif,-2.3547835,TmNpNO5_gen_output0_spg_31_31_struct_000069_spg31,2.625,2.057759704144291
CrystalFormer-alex20,formula_TlSnTe_gen_output2_spg_71_71_struct_000095_spg71_relaxed.cif,1.0008805,-0.7706436730038327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlSnTe_gen_output2_spg_71_71_struct_000095_spg71_relaxed.cif,-0.26220602,TlSnTe_gen_output2_spg_71_71_struct_000095_spg71,7.0,1.4142135623730951
CrystalFormer-alex20,formula_Tm3Mg2_gen_output3_spg_11_11_struct_000010_spg11_relaxed.cif,-8.65832e-05,-0.1707908079583379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3Mg2_gen_output3_spg_11_11_struct_000010_spg11_relaxed.cif,-0.005624011,Tm3Mg2_gen_output3_spg_11_11_struct_000010_spg11,9.2,0.9797958971132712
CrystalFormer-alex20,formula_TmCuTe6_gen_output2_spg_148_148_struct_000068_spg148_relaxed.cif,0.9954636,2.5106043318664525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuTe6_gen_output2_spg_148_148_struct_000068_spg148_relaxed.cif,-0.60633516,TmCuTe6_gen_output2_spg_148_148_struct_000068_spg148,3.0,1.7320508075688772
CrystalFormer-alex20,formula_TlCu(AuO4)2_gen_output0_spg_132_132_struct_000022_spg132_relaxed.cif,-0.000677675,-7.2017578616425215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCu(AuO4)2_gen_output0_spg_132_132_struct_000022_spg132_relaxed.cif,-0.3441882,TlCu(AuO4)2_gen_output0_spg_132_132_struct_000022_spg132,3.0,3.415650255319866
CrystalFormer-alex20,formula_TmZnIn_gen_output2_spg_187_187_struct_000048_spg187_relaxed.cif,-0.00042767078,-1.8765832572048329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmZnIn_gen_output2_spg_187_187_struct_000048_spg187_relaxed.cif,-0.3999552,TmZnIn_gen_output2_spg_187_187_struct_000048_spg187,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_VO_gen_output0_spg_186_186_struct_000091_spg186_relaxed.cif,-0.002882056,-2.4972293853177674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VO_gen_output0_spg_186_186_struct_000091_spg186_relaxed.cif,-1.862089,VO_gen_output0_spg_186_186_struct_000091_spg186,4.0,0.0
CrystalFormer-alex20,formula_TmMgScTc_gen_output0_spg_99_99_struct_000011_spg99_relaxed.cif,-0.00028004497,-8.125467390756114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmMgScTc_gen_output0_spg_99_99_struct_000011_spg99_relaxed.cif,-0.123600945,TmMgScTc_gen_output0_spg_99_99_struct_000011_spg99,7.25,3.112474899497183
CrystalFormer-alex20,formula_UPaMnFeS4_gen_output0_spg_13_13_struct_000146_spg13_relaxed.cif,0.00039935112,-0.9670590298328052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPaMnFeS4_gen_output0_spg_13_13_struct_000146_spg13_relaxed.cif,-1.4678892,UPaMnFeS4_gen_output0_spg_13_13_struct_000146_spg13,3.75,1.8540496217739157
CrystalFormer-alex20,formula_TlHg(Te4Se)2_gen_output0_spg_155_155_struct_000182_spg155_relaxed.cif,-0.00025193393,-1.3099225714421867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlHg(Te4Se)2_gen_output0_spg_155_155_struct_000182_spg155_relaxed.cif,-0.31475878,TlHg(Te4Se)2_gen_output0_spg_155_155_struct_000182_spg155,3.3333333333333335,1.7950549357115013
CrystalFormer-alex20,formula_V7Zn_gen_output0_spg_200_200_struct_000011_spg200_relaxed.cif,-0.0006196946,4.90291836218077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V7Zn_gen_output0_spg_200_200_struct_000011_spg200_relaxed.cif,-0.029911429,V7Zn_gen_output0_spg_200_200_struct_000011_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Tm4Sc5Al4_gen_output0_spg_87_87_struct_000059_spg87_relaxed.cif,-0.00054641813,-1.9063158042773009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Sc5Al4_gen_output0_spg_87_87_struct_000059_spg87_relaxed.cif,-0.27764776,Tm4Sc5Al4_gen_output0_spg_87_87_struct_000059_spg87,5.846153846153846,0.9483713850721502
CrystalFormer-alex20,formula_TlCrO3_gen_output0_spg_161_161_struct_000098_spg161_relaxed.cif,0.9996449,-1.4576860652466577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCrO3_gen_output0_spg_161_161_struct_000098_spg161_relaxed.cif,-1.7176722,TlCrO3_gen_output0_spg_161_161_struct_000098_spg161,3.6,1.2000000000000002
CrystalFormer-alex20,formula_Tm5(GaCu)4_gen_output1_spg_87_87_struct_000041_spg87_relaxed.cif,-0.00033464283,-9.364496635036661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5(GaCu)4_gen_output1_spg_87_87_struct_000041_spg87_relaxed.cif,-0.4683631,Tm5(GaCu)4_gen_output1_spg_87_87_struct_000041_spg87,5.538461538461538,2.023530221225524
CrystalFormer-alex20,formula_Tm3Al3Si2Rh_gen_output2_spg_189_189_struct_000003_spg189_relaxed.cif,0.00018363073,-1.1466177340853025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3Al3Si2Rh_gen_output2_spg_189_189_struct_000003_spg189_relaxed.cif,-0.8292364,Tm3Al3Si2Rh_gen_output2_spg_189_189_struct_000003_spg189,5.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_V2Ru_gen_output1_spg_62_62_struct_000051_spg62_relaxed.cif,-0.00085540116,-2.0978990525952338e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2Ru_gen_output1_spg_62_62_struct_000051_spg62_relaxed.cif,-0.30795854,V2Ru_gen_output1_spg_62_62_struct_000051_spg62,6.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_TmSbIr_gen_output0_spg_198_198_struct_000154_spg198_relaxed.cif,0.00059884787,-1.4265482734979134e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSbIr_gen_output0_spg_198_198_struct_000154_spg198_relaxed.cif,-1.0293747,TmSbIr_gen_output0_spg_198_198_struct_000154_spg198,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_TmNiAs_gen_output0_spg_198_198_struct_000029_spg198_relaxed.cif,-0.0021243617,-0.0542676255556024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNiAs_gen_output0_spg_198_198_struct_000029_spg198_relaxed.cif,-0.9718566,TmNiAs_gen_output0_spg_198_198_struct_000029_spg198,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_TlCrCl3_gen_output0_spg_182_182_struct_000010_spg182_relaxed.cif,0.00022172183,-3.297628498352533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCrCl3_gen_output0_spg_182_182_struct_000010_spg182_relaxed.cif,-1.2974341,TlCrCl3_gen_output0_spg_182_182_struct_000010_spg182,3.4,1.7435595774162693
CrystalFormer-alex20,formula_TmSe2S_gen_output12_spg_63_63_struct_000026_spg63_relaxed.cif,0.00014139712,-1.0212937809476674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSe2S_gen_output12_spg_63_63_struct_000026_spg63_relaxed.cif,-1.7241104,TmSe2S_gen_output12_spg_63_63_struct_000026_spg63,4.5,0.5
CrystalFormer-alex20,formula_TlBrClO_gen_output2_spg_8_8_struct_000059_spg8_relaxed.cif,1.0205216,-5.669095215010226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlBrClO_gen_output2_spg_8_8_struct_000059_spg8_relaxed.cif,-0.85993564,TlBrClO_gen_output2_spg_8_8_struct_000059_spg8,2.25,1.299038105676658
CrystalFormer-alex20,formula_TmAlW_gen_output0_spg_74_74_struct_000049_spg74_relaxed.cif,0.0019640997,-6.399062019115877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmAlW_gen_output0_spg_74_74_struct_000049_spg74_relaxed.cif,-0.20570675,TmAlW_gen_output0_spg_74_74_struct_000049_spg74,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_UTaAs3_gen_output0_spg_57_57_struct_000010_spg57_relaxed.cif,0.00030050427,-1.2145327245837858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UTaAs3_gen_output0_spg_57_57_struct_000010_spg57_relaxed.cif,-0.68708885,UTaAs3_gen_output0_spg_57_57_struct_000010_spg57,5.8,2.5612496949731396
CrystalFormer-alex20,formula_Tm2Fe5C4_gen_output0_spg_69_69_struct_000038_spg69_relaxed.cif,0.0014419258,-3.80532168123058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Fe5C4_gen_output0_spg_69_69_struct_000038_spg69_relaxed.cif,-0.21903905,Tm2Fe5C4_gen_output0_spg_69_69_struct_000038_spg69,5.818181818181818,2.9485954073139733
CrystalFormer-alex20,formula_TmScTcRu_gen_output0_spg_216_216_struct_000064_spg216_relaxed.cif,-0.0002931729,7.82077080494056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmScTcRu_gen_output0_spg_216_216_struct_000064_spg216_relaxed.cif,-0.23811552,TmScTcRu_gen_output0_spg_216_216_struct_000064_spg216,8.0,0.0
CrystalFormer-alex20,formula_Tm2Co2SiRh_gen_output0_spg_69_69_struct_000027_spg69_relaxed.cif,4.5210123e-05,-1.671945493482603e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Co2SiRh_gen_output0_spg_69_69_struct_000027_spg69_relaxed.cif,-0.70127046,Tm2Co2SiRh_gen_output0_spg_69_69_struct_000027_spg69,6.0,4.242640687119285
CrystalFormer-alex20,formula_TmAlCdGa_gen_output0_spg_47_47_struct_000070_spg47_relaxed.cif,-0.0004040748,4.7532786352163335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmAlCdGa_gen_output0_spg_47_47_struct_000070_spg47_relaxed.cif,-0.37392443,TmAlCdGa_gen_output0_spg_47_47_struct_000070_spg47,12.0,0.0
CrystalFormer-alex20,formula_Tm2ZnCu_gen_output0_spg_11_11_struct_000048_spg11_relaxed.cif,0.00035572797,-5.4356272700038745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2ZnCu_gen_output0_spg_11_11_struct_000048_spg11_relaxed.cif,-0.3180449,Tm2ZnCu_gen_output0_spg_11_11_struct_000048_spg11,6.0,1.224744871391589
CrystalFormer-alex20,formula_Tm6CoTc2_gen_output7_spg_14_14_struct_000048_spg14_relaxed.cif,-0.0009552948,-1.3201042916678325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm6CoTc2_gen_output7_spg_14_14_struct_000048_spg14_relaxed.cif,-0.17824626,Tm6CoTc2_gen_output7_spg_14_14_struct_000048_spg14,3.3333333333333335,2.0
CrystalFormer-alex20,formula_U4Si3_gen_output0_spg_220_220_struct_000024_spg220_relaxed.cif,0.0013413727,-1.2523776004401432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U4Si3_gen_output0_spg_220_220_struct_000024_spg220_relaxed.cif,-0.1759939,U4Si3_gen_output0_spg_220_220_struct_000024_spg220,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_Tm3CuSi3_gen_output1_spg_44_44_struct_000013_spg44_relaxed.cif,0.00021720678,-0.0221051335056581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3CuSi3_gen_output1_spg_44_44_struct_000013_spg44_relaxed.cif,-0.731686,Tm3CuSi3_gen_output1_spg_44_44_struct_000013_spg44,5.142857142857143,3.440455593940656
CrystalFormer-alex20,formula_TlCu3I8_gen_output0_spg_121_121_struct_000094_spg121_relaxed.cif,0.9992045,-0.0122606533101067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCu3I8_gen_output0_spg_121_121_struct_000094_spg121_relaxed.cif,-0.36025888,TlCu3I8_gen_output0_spg_121_121_struct_000094_spg121,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_U3Sb4Rh3_gen_output1_spg_220_220_struct_000009_spg220_relaxed.cif,-0.0011178777,-6.978427542052093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3Sb4Rh3_gen_output1_spg_220_220_struct_000009_spg220_relaxed.cif,-0.5724776,U3Sb4Rh3_gen_output1_spg_220_220_struct_000009_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_TlCdHg7_gen_output7_spg_63_63_struct_000096_spg63_relaxed.cif,-0.0018410534,-0.2115044717615285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCdHg7_gen_output7_spg_63_63_struct_000096_spg63_relaxed.cif,-0.0046164244,TlCdHg7_gen_output7_spg_63_63_struct_000096_spg63,6.666666666666667,1.4907119849998596
CrystalFormer-alex20,formula_V2PtPbO8_gen_output4_spg_148_148_struct_000028_spg148_relaxed.cif,1.0006586,-2.131835351711333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2PtPbO8_gen_output4_spg_148_148_struct_000028_spg148_relaxed.cif,-1.856803,V2PtPbO8_gen_output4_spg_148_148_struct_000028_spg148,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_Tm3CuAu_gen_output6_spg_14_14_struct_000074_spg14_relaxed.cif,0.00022603944,-0.3529348395519444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3CuAu_gen_output6_spg_14_14_struct_000074_spg14_relaxed.cif,-0.4828829,Tm3CuAu_gen_output6_spg_14_14_struct_000074_spg14,5.8,2.2271057451320093
CrystalFormer-alex20,formula_UPa3Sb4_gen_output0_spg_13_13_struct_000018_spg13_relaxed.cif,-0.0010207817,-1.0005886916623001e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPa3Sb4_gen_output0_spg_13_13_struct_000018_spg13_relaxed.cif,-0.57255125,UPa3Sb4_gen_output0_spg_13_13_struct_000018_spg13,6.0,0.0
CrystalFormer-alex20,formula_TmTiIrOs_gen_output4_spg_216_216_struct_000079_spg216_relaxed.cif,-0.00092200935,-5.8633381659946244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTiIrOs_gen_output4_spg_216_216_struct_000079_spg216_relaxed.cif,-0.66671586,TmTiIrOs_gen_output4_spg_216_216_struct_000079_spg216,8.0,0.0
CrystalFormer-alex20,formula_TlHgAsF6_gen_output0_spg_5_5_struct_000043_spg5_relaxed.cif,0.9988359,-0.5048652109835401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlHgAsF6_gen_output0_spg_5_5_struct_000043_spg5_relaxed.cif,-2.1139872,TlHgAsF6_gen_output0_spg_5_5_struct_000043_spg5,1.7777777777777777,1.227262335243029
CrystalFormer-alex20,formula_VFeSe2_gen_output0_spg_83_83_struct_000018_spg83_relaxed.cif,-0.0009788424,-1.565449448664517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VFeSe2_gen_output0_spg_83_83_struct_000018_spg83_relaxed.cif,-0.40418148,VFeSe2_gen_output0_spg_83_83_struct_000018_spg83,4.0,3.0
CrystalFormer-alex20,formula_Tm4Tl5Au2_gen_output0_spg_10_10_struct_000106_spg10_relaxed.cif,0.00013157725,-6.477543125500907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Tl5Au2_gen_output0_spg_10_10_struct_000106_spg10_relaxed.cif,-0.48733336,Tm4Tl5Au2_gen_output0_spg_10_10_struct_000106_spg10,5.636363636363637,2.42234774444986
CrystalFormer-alex20,formula_Tm5Ga2Au_gen_output1_spg_140_140_struct_000003_spg140_relaxed.cif,-0.0005817674,-0.7120278266047303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Ga2Au_gen_output1_spg_140_140_struct_000003_spg140_relaxed.cif,-0.56675756,Tm5Ga2Au_gen_output1_spg_140_140_struct_000003_spg140,4.75,2.384848003542364
CrystalFormer-alex20,formula_V6O13_gen_output0_spg_1_1_struct_000175_spg1_relaxed.cif,0.998947,-0.157137909526604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V6O13_gen_output0_spg_1_1_struct_000175_spg1_relaxed.cif,-1.9616977,V6O13_gen_output0_spg_1_1_struct_000175_spg1,2.0,1.3764944032233706
CrystalFormer-alex20,formula_V(CoO2)3_gen_output0_spg_182_182_struct_000008_spg182_relaxed.cif,0.22642452,-6.855621169377104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V(CoO2)3_gen_output0_spg_182_182_struct_000008_spg182_relaxed.cif,-1.6122692,V(CoO2)3_gen_output0_spg_182_182_struct_000008_spg182,3.0,1.5491933384829668
CrystalFormer-alex20,formula_V8Mo_gen_output17_spg_139_139_struct_000006_spg139_relaxed.cif,-0.0011495203,-3.1283015025276225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V8Mo_gen_output17_spg_139_139_struct_000006_spg139_relaxed.cif,-0.04462233,V8Mo_gen_output17_spg_139_139_struct_000006_spg139,8.0,0.0
CrystalFormer-alex20,formula_Tm5Sn3_gen_output5_spg_189_189_struct_000015_spg189_relaxed.cif,0.00070600957,-8.771057126706393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Sn3_gen_output5_spg_189_189_struct_000015_spg189_relaxed.cif,-0.68705046,Tm5Sn3_gen_output5_spg_189_189_struct_000015_spg189,5.75,2.165063509461097
CrystalFormer-alex20,formula_TlZnSn_gen_output4_spg_129_129_struct_000066_spg129_relaxed.cif,0.00027483702,-0.5778770422778327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlZnSn_gen_output4_spg_129_129_struct_000066_spg129_relaxed.cif,-0.0068255067,TlZnSn_gen_output4_spg_129_129_struct_000066_spg129,6.666666666666667,1.8856180831641267
CrystalFormer-alex20,formula_TmTlS4_gen_output1_spg_9_9_struct_000010_spg9_relaxed.cif,1.0022128,-0.058732906143075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTlS4_gen_output1_spg_9_9_struct_000010_spg9_relaxed.cif,-1.2367721,TmTlS4_gen_output1_spg_9_9_struct_000010_spg9,2.8333333333333335,1.9507833184532708
CrystalFormer-alex20,formula_Tm2Pb2Au_gen_output0_spg_57_57_struct_000027_spg57_relaxed.cif,0.00026552007,-1.140124467337396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Pb2Au_gen_output0_spg_57_57_struct_000027_spg57_relaxed.cif,-0.5476457,Tm2Pb2Au_gen_output0_spg_57_57_struct_000027_spg57,4.4,2.0591260281974
CrystalFormer-alex20,formula_TmScCo_gen_output0_spg_51_51_struct_000001_spg51_relaxed.cif,-0.0009092353,-1.01151900432458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmScCo_gen_output0_spg_51_51_struct_000001_spg51_relaxed.cif,-0.2731758,TmScCo_gen_output0_spg_51_51_struct_000001_spg51,3.0,1.4142135623730951
CrystalFormer-alex20,formula_U2PaFe2_gen_output3_spg_164_164_struct_000096_spg164_relaxed.cif,0.0006594844,-1.7366487639681856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2PaFe2_gen_output3_spg_164_164_struct_000096_spg164_relaxed.cif,-0.0950681,U2PaFe2_gen_output3_spg_164_164_struct_000096_spg164,5.6,1.3564659966250536
CrystalFormer-alex20,formula_V3Mo2_gen_output0_spg_83_83_struct_000005_spg83_relaxed.cif,-0.0008517653,-1.1366115409429642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3Mo2_gen_output0_spg_83_83_struct_000005_spg83_relaxed.cif,-0.14765215,V3Mo2_gen_output0_spg_83_83_struct_000005_spg83,8.0,0.0
CrystalFormer-alex20,formula_U2PaFe4_gen_output12_spg_166_166_struct_000095_spg166_relaxed.cif,0.0003803745,-9.919330213594053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2PaFe4_gen_output12_spg_166_166_struct_000095_spg166_relaxed.cif,-0.10177878,U2PaFe4_gen_output12_spg_166_166_struct_000095_spg166,6.285714285714286,1.4846149779161804
CrystalFormer-alex20,formula_TmRhPb3_gen_output1_spg_31_31_struct_000031_spg31_relaxed.cif,-0.0002159886,-0.3163319765721362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmRhPb3_gen_output1_spg_31_31_struct_000031_spg31_relaxed.cif,-0.3598628,TmRhPb3_gen_output1_spg_31_31_struct_000031_spg31,2.8,2.1354156504062622
CrystalFormer-alex20,formula_Tm5(RhPb)2_gen_output0_spg_64_64_struct_000017_spg64_relaxed.cif,-0.00012435764,-1.04129503805136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5(RhPb)2_gen_output0_spg_64_64_struct_000017_spg64_relaxed.cif,-0.730875,Tm5(RhPb)2_gen_output0_spg_64_64_struct_000017_spg64,5.111111111111111,2.3778816176702997
CrystalFormer-alex20,formula_Tm_gen_output0_spg_220_220_struct_000091_spg220_relaxed.cif,-0.000582546,-9.277956519828718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm_gen_output0_spg_220_220_struct_000091_spg220_relaxed.cif,0.0152914375,Tm_gen_output0_spg_220_220_struct_000091_spg220,7.0,0.0
CrystalFormer-alex20,formula_Tm3(TlZn)2_gen_output2_spg_65_65_struct_000025_spg65_relaxed.cif,0.000326775,-0.9773831790057456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3(TlZn)2_gen_output2_spg_65_65_struct_000025_spg65_relaxed.cif,-0.34170932,Tm3(TlZn)2_gen_output2_spg_65_65_struct_000025_spg65,4.0,3.1622776601683795
CrystalFormer-alex20,formula_Tm3(CdCu)4_gen_output4_spg_71_71_struct_000038_spg71_relaxed.cif,-0.0022813715,-0.6560360477680943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3(CdCu)4_gen_output4_spg_71_71_struct_000038_spg71_relaxed.cif,-0.2616215,Tm3(CdCu)4_gen_output4_spg_71_71_struct_000038_spg71,6.545454545454546,3.4997048281673013
CrystalFormer-alex20,formula_VTcMo2_gen_output0_spg_35_35_struct_000000_spg35_relaxed.cif,-0.0011676401,-9.841022887597328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VTcMo2_gen_output0_spg_35_35_struct_000000_spg35_relaxed.cif,-0.10824002,VTcMo2_gen_output0_spg_35_35_struct_000000_spg35,8.0,0.0
CrystalFormer-alex20,formula_TmCuOsO6_gen_output0_spg_163_163_struct_000063_spg163_relaxed.cif,-0.0023746863,-2.093491233394466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuOsO6_gen_output0_spg_163_163_struct_000063_spg163_relaxed.cif,-2.0696456,TmCuOsO6_gen_output0_spg_163_163_struct_000063_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_TmPO4_gen_output0_spg_109_109_struct_000106_spg109_relaxed.cif,0.9988618,-10.76413342186114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmPO4_gen_output0_spg_109_109_struct_000106_spg109_relaxed.cif,-3.0674195,TmPO4_gen_output0_spg_109_109_struct_000106_spg109,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_TmMgSc_gen_output1_spg_107_107_struct_000032_spg107_relaxed.cif,-0.00059209764,3.4258633426168224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmMgSc_gen_output1_spg_107_107_struct_000032_spg107_relaxed.cif,0.023058489,TmMgSc_gen_output1_spg_107_107_struct_000032_spg107,12.0,0.0
CrystalFormer-alex20,formula_U2PaFe_gen_output9_spg_63_63_struct_000089_spg63_relaxed.cif,0.0014996678,-0.8532245615231601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2PaFe_gen_output9_spg_63_63_struct_000089_spg63_relaxed.cif,-0.05010952,U2PaFe_gen_output9_spg_63_63_struct_000089_spg63,2.5,2.0615528128088303
CrystalFormer-alex20,formula_V2CdAuO8_gen_output6_spg_164_164_struct_000056_spg164_relaxed.cif,1.0003911,-6.4926983088031145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2CdAuO8_gen_output6_spg_164_164_struct_000056_spg164_relaxed.cif,-1.656574,V2CdAuO8_gen_output6_spg_164_164_struct_000056_spg164,1.8333333333333333,1.8633899812498247
CrystalFormer-alex20,formula_Tm7Rh3_gen_output1_spg_186_186_struct_000009_spg186_relaxed.cif,-0.0010088198,-7.71276886631491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm7Rh3_gen_output1_spg_186_186_struct_000009_spg186_relaxed.cif,-0.6731194,Tm7Rh3_gen_output1_spg_186_186_struct_000009_spg186,3.6,1.624807680927192
CrystalFormer-alex20,formula_Tm(CuAs2)2_gen_output7_spg_15_15_struct_000068_spg15_relaxed.cif,-0.00029914826,-1.0956237567799352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(CuAs2)2_gen_output7_spg_15_15_struct_000068_spg15_relaxed.cif,-0.36770648,Tm(CuAs2)2_gen_output7_spg_15_15_struct_000068_spg15,3.7142857142857144,2.602981022612657
CrystalFormer-alex20,formula_TlCu2(BrCl3)2_gen_output5_spg_2_2_struct_000080_spg2_relaxed.cif,0.9988332,-0.6130289971211952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCu2(BrCl3)2_gen_output5_spg_2_2_struct_000080_spg2_relaxed.cif,-0.7786406,TlCu2(BrCl3)2_gen_output5_spg_2_2_struct_000080_spg2,2.5454545454545454,0.8907235428302466
CrystalFormer-alex20,formula_V2CuW_gen_output35_spg_225_225_struct_000081_spg225_relaxed.cif,-0.00015026703,-3.1259635199004815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2CuW_gen_output35_spg_225_225_struct_000081_spg225_relaxed.cif,0.1190187,V2CuW_gen_output35_spg_225_225_struct_000081_spg225,8.0,0.0
CrystalFormer-alex20,formula_Tl_gen_output0_spg_70_70_struct_000076_spg70_relaxed.cif,-0.0009452626,-0.4180033689369281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tl_gen_output0_spg_70_70_struct_000076_spg70_relaxed.cif,0.43382123,Tl_gen_output0_spg_70_70_struct_000076_spg70,3.0,0.0
CrystalFormer-alex20,formula_Tm2Zn_gen_output0_spg_58_58_struct_000048_spg58_relaxed.cif,-8.203089e-05,-2.341866914218889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Zn_gen_output0_spg_58_58_struct_000048_spg58_relaxed.cif,-0.03050895,Tm2Zn_gen_output0_spg_58_58_struct_000048_spg58,3.3333333333333335,2.054804667656326
CrystalFormer-alex20,formula_Tm5Os2Pb_gen_output0_spg_140_140_struct_000020_spg140_relaxed.cif,-0.00064386055,-5.220138380909934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Os2Pb_gen_output0_spg_140_140_struct_000020_spg140_relaxed.cif,-0.3879112,Tm5Os2Pb_gen_output0_spg_140_140_struct_000020_spg140,5.5,3.0
CrystalFormer-alex20,formula_VOF5_gen_output0_spg_41_41_struct_000010_spg41_relaxed.cif,0.9962702,-18.94241453206304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VOF5_gen_output0_spg_41_41_struct_000010_spg41_relaxed.cif,-2.2061267,VOF5_gen_output0_spg_41_41_struct_000010_spg41,2.0,1.0690449676496976
CrystalFormer-alex20,formula_V10Mo7_gen_output0_spg_162_162_struct_000098_spg162_relaxed.cif,-0.0008755997,-2.773274449062556e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V10Mo7_gen_output0_spg_162_162_struct_000098_spg162_relaxed.cif,-0.14578983,V10Mo7_gen_output0_spg_162_162_struct_000098_spg162,7.529411764705882,0.605625302411
CrystalFormer-alex20,formula_TlTc2NiO8_gen_output0_spg_147_147_struct_000085_spg147_relaxed.cif,1.0005687,-1.0925734188971454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlTc2NiO8_gen_output0_spg_147_147_struct_000085_spg147_relaxed.cif,-1.7075479,TlTc2NiO8_gen_output0_spg_147_147_struct_000085_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_Tm6MgSc2_gen_output0_spg_136_136_struct_000103_spg136_relaxed.cif,-0.0008065514,-0.6103526529766792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm6MgSc2_gen_output0_spg_136_136_struct_000103_spg136_relaxed.cif,0.01860243,Tm6MgSc2_gen_output0_spg_136_136_struct_000103_spg136,12.0,0.0
CrystalFormer-alex20,formula_Tm2TiS2_gen_output0_spg_46_46_struct_000060_spg46_relaxed.cif,-0.0010809228,-3.618282232347188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2TiS2_gen_output0_spg_46_46_struct_000060_spg46_relaxed.cif,-1.6430724,Tm2TiS2_gen_output0_spg_46_46_struct_000060_spg46,2.4,1.3564659966250538
CrystalFormer-alex20,formula_Tm8Pb5Br_gen_output1_spg_82_82_struct_000020_spg82_relaxed.cif,-0.0004370287,-0.6922850520011765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm8Pb5Br_gen_output1_spg_82_82_struct_000020_spg82_relaxed.cif,-0.627317,Tm8Pb5Br_gen_output1_spg_82_82_struct_000020_spg82,5.714285714285714,1.1605769149479943
CrystalFormer-alex20,formula_V2O3F2_gen_output1_spg_9_9_struct_000022_spg9_relaxed.cif,1.000998,-0.1020547553758454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2O3F2_gen_output1_spg_9_9_struct_000022_spg9_relaxed.cif,-1.9513365,V2O3F2_gen_output1_spg_9_9_struct_000022_spg9,2.4285714285714284,1.049781318335648
CrystalFormer-alex20,formula_Tm6Cu3As5_gen_output6_spg_1_1_struct_000030_spg1_relaxed.cif,-0.00091521814,-1.0903371058853325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm6Cu3As5_gen_output6_spg_1_1_struct_000030_spg1_relaxed.cif,-1.1033689,Tm6Cu3As5_gen_output6_spg_1_1_struct_000030_spg1,4.714285714285714,2.5475077857324298
CrystalFormer-alex20,formula_VTcMo_gen_output2_spg_156_156_struct_000039_spg156_relaxed.cif,-0.000832133,-0.0299175231417199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VTcMo_gen_output2_spg_156_156_struct_000039_spg156_relaxed.cif,-0.21242405,VTcMo_gen_output2_spg_156_156_struct_000039_spg156,8.0,0.0
CrystalFormer-alex20,formula_Tm5Bi2Rh_gen_output0_spg_55_55_struct_000018_spg55_relaxed.cif,-0.0012165792,-1.724441894723545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Bi2Rh_gen_output0_spg_55_55_struct_000018_spg55_relaxed.cif,-0.6817287,Tm5Bi2Rh_gen_output0_spg_55_55_struct_000018_spg55,4.0,2.7838821814150108
CrystalFormer-alex20,formula_TlCd4Cu3F12_gen_output0_spg_204_204_struct_000092_spg204_relaxed.cif,0.0006134957,-2.0715994473562053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCd4Cu3F12_gen_output0_spg_204_204_struct_000092_spg204_relaxed.cif,-2.1127055,TlCd4Cu3F12_gen_output0_spg_204_204_struct_000092_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_TmScIr_gen_output0_spg_189_189_struct_000125_spg189_relaxed.cif,0.000144355,-0.3377364806095829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmScIr_gen_output0_spg_189_189_struct_000125_spg189_relaxed.cif,-0.8224628,TmScIr_gen_output0_spg_189_189_struct_000125_spg189,5.333333333333333,2.0548046676563256
CrystalFormer-alex20,formula_V(OF)2_gen_output0_spg_60_60_struct_000024_spg60_relaxed.cif,1.0023885,-1.2541429495018517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V(OF)2_gen_output0_spg_60_60_struct_000024_spg60_relaxed.cif,-2.3608456,V(OF)2_gen_output0_spg_60_60_struct_000024_spg60,1.6,1.2
CrystalFormer-alex20,formula_V2O3_gen_output0_spg_85_85_struct_000002_spg85_relaxed.cif,0.9973643,-2.281948678380352e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2O3_gen_output0_spg_85_85_struct_000002_spg85_relaxed.cif,-2.1924276,V2O3_gen_output0_spg_85_85_struct_000002_spg85,4.8,0.9797958971132713
CrystalFormer-alex20,formula_TlPdRh3_gen_output0_spg_74_74_struct_000041_spg74_relaxed.cif,-0.0016039014,-1.1251885223999813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlPdRh3_gen_output0_spg_74_74_struct_000041_spg74_relaxed.cif,0.0063334107,TlPdRh3_gen_output0_spg_74_74_struct_000041_spg74,8.6,2.244994432064365
CrystalFormer-alex20,formula_VO3F4_gen_output1_spg_31_31_struct_000044_spg31_relaxed.cif,1.0008807,-0.5261441967748257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VO3F4_gen_output1_spg_31_31_struct_000044_spg31_relaxed.cif,-1.459568,VO3F4_gen_output1_spg_31_31_struct_000044_spg31,1.0,0.0
CrystalFormer-alex20,formula_V2P3_gen_output1_spg_26_26_struct_000027_spg26_relaxed.cif,-0.00081449,-1.7912521572771618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2P3_gen_output1_spg_26_26_struct_000027_spg26_relaxed.cif,-0.6526493,V2P3_gen_output1_spg_26_26_struct_000027_spg26,6.8,0.7483314773547882
CrystalFormer-alex20,formula_U6PaFe5_gen_output0_spg_71_71_struct_000076_spg71_relaxed.cif,0.00089191645,-2.2218295890560613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U6PaFe5_gen_output0_spg_71_71_struct_000076_spg71_relaxed.cif,-0.11656478,U6PaFe5_gen_output0_spg_71_71_struct_000076_spg71,5.666666666666667,2.6246692913372702
CrystalFormer-alex20,formula_TmCu(AsS2)2_gen_output0_spg_121_121_struct_000290_spg121_relaxed.cif,0.9999826,-4.65321591553282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCu(AsS2)2_gen_output0_spg_121_121_struct_000290_spg121_relaxed.cif,-0.8886913,TmCu(AsS2)2_gen_output0_spg_121_121_struct_000290_spg121,2.5,1.5
CrystalFormer-alex20,formula_TmNi5_gen_output2_spg_191_191_struct_000023_spg191_relaxed.cif,-0.00055482984,-7.31967988791827e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNi5_gen_output2_spg_191_191_struct_000023_spg191_relaxed.cif,-0.34501868,TmNi5_gen_output2_spg_191_191_struct_000023_spg191,7.0,1.0
CrystalFormer-alex20,formula_Tm4Pd3Pt_gen_output1_spg_25_25_struct_000022_spg25_relaxed.cif,-0.00034549087,-0.0071070620992697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Pd3Pt_gen_output1_spg_25_25_struct_000022_spg25_relaxed.cif,-1.0526003,Tm4Pd3Pt_gen_output1_spg_25_25_struct_000022_spg25,8.0,1.0
CrystalFormer-alex20,formula_Tm(SiPd2)2_gen_output1_spg_136_136_struct_000018_spg136_relaxed.cif,0.0006116256,-7.829247989384953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(SiPd2)2_gen_output1_spg_136_136_struct_000018_spg136_relaxed.cif,-0.8710972,Tm(SiPd2)2_gen_output1_spg_136_136_struct_000018_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_U2PaFe7_gen_output17_spg_12_12_struct_000085_spg12_relaxed.cif,-0.0002561137,-0.6264535946204118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2PaFe7_gen_output17_spg_12_12_struct_000085_spg12_relaxed.cif,-0.15134232,U2PaFe7_gen_output17_spg_12_12_struct_000085_spg12,10.2,1.4000000000000001
CrystalFormer-alex20,formula_TmScCdFe_gen_output0_spg_99_99_struct_000046_spg99_relaxed.cif,-0.00074806064,-0.0362987847029596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmScCdFe_gen_output0_spg_99_99_struct_000046_spg99_relaxed.cif,-0.20489648,TmScCdFe_gen_output0_spg_99_99_struct_000046_spg99,7.25,3.112474899497183
CrystalFormer-alex20,formula_Tm2In5Co3_gen_output1_spg_36_36_struct_000051_spg36_relaxed.cif,-0.00051532313,-1.4008848854405368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2In5Co3_gen_output1_spg_36_36_struct_000051_spg36_relaxed.cif,-0.2314208,Tm2In5Co3_gen_output1_spg_36_36_struct_000051_spg36,4.7,1.8466185312619388
CrystalFormer-alex20,formula_Tm2UCuSe5_gen_output0_spg_36_36_struct_000017_spg36_relaxed.cif,0.0013850294,-0.6986757647094006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2UCuSe5_gen_output0_spg_36_36_struct_000017_spg36_relaxed.cif,-1.5561181,Tm2UCuSe5_gen_output0_spg_36_36_struct_000017_spg36,4.111111111111111,2.23330569358242
CrystalFormer-alex20,formula_TmI2_gen_output0_spg_186_186_struct_000034_spg186_relaxed.cif,-0.00078690425,-1.1153002894217057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmI2_gen_output0_spg_186_186_struct_000034_spg186_relaxed.cif,-1.1658779,TmI2_gen_output0_spg_186_186_struct_000034_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_TmAlF4_gen_output0_spg_109_109_struct_000107_spg109_relaxed.cif,1.0020083,-1.9573167018553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmAlF4_gen_output0_spg_109_109_struct_000107_spg109_relaxed.cif,-3.600201,TmAlF4_gen_output0_spg_109_109_struct_000107_spg109,2.3333333333333335,1.699673171197595
CrystalFormer-alex20,formula_Tm2TlS3_gen_output0_spg_9_9_struct_000007_spg9_relaxed.cif,1.0010885,-0.8509690978972209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2TlS3_gen_output0_spg_9_9_struct_000007_spg9_relaxed.cif,-1.9409077,Tm2TlS3_gen_output0_spg_9_9_struct_000007_spg9,3.0,0.816496580927726
CrystalFormer-alex20,formula_TlHgSe2_gen_output0_spg_122_122_struct_000071_spg122_relaxed.cif,0.0030035563,-2.7544067473157114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlHgSe2_gen_output0_spg_122_122_struct_000071_spg122_relaxed.cif,-0.16736946,TlHgSe2_gen_output0_spg_122_122_struct_000071_spg122,4.0,0.0
CrystalFormer-alex20,formula_TmGeSe3_gen_output0_spg_40_40_struct_000005_spg40_relaxed.cif,0.9988712,-1.8280511605024925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmGeSe3_gen_output0_spg_40_40_struct_000005_spg40_relaxed.cif,-1.27724,TmGeSe3_gen_output0_spg_40_40_struct_000005_spg40,2.8,1.9390719429665315
CrystalFormer-alex20,formula_Tm(Ni3Sn2)2_gen_output0_spg_187_187_struct_000002_spg187_relaxed.cif,0.000102072954,-1.0300063261644732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(Ni3Sn2)2_gen_output0_spg_187_187_struct_000002_spg187_relaxed.cif,-0.2758574,Tm(Ni3Sn2)2_gen_output0_spg_187_187_struct_000002_spg187,7.090909090909091,1.7814470856604934
CrystalFormer-alex20,formula_TmCu4As2P_gen_output1_spg_9_9_struct_000034_spg9_relaxed.cif,0.00071569905,-0.5995054240945025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCu4As2P_gen_output1_spg_9_9_struct_000034_spg9_relaxed.cif,-0.39868176,TmCu4As2P_gen_output1_spg_9_9_struct_000034_spg9,4.125,1.0532687216470449
CrystalFormer-alex20,formula_V3Si_gen_output0_spg_200_200_struct_000030_spg200_relaxed.cif,-0.0010220781,-1.808400267164554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3Si_gen_output0_spg_200_200_struct_000030_spg200_relaxed.cif,-0.47813755,V3Si_gen_output0_spg_200_200_struct_000030_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_TmTl(PbO3)2_gen_output0_spg_146_146_struct_000055_spg146_relaxed.cif,1.0012212,-1.614142117426152e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTl(PbO3)2_gen_output0_spg_146_146_struct_000055_spg146_relaxed.cif,-2.041291,TmTl(PbO3)2_gen_output0_spg_146_146_struct_000055_spg146,4.2,1.6613247725836153
CrystalFormer-alex20,formula_Tm3H14_gen_output3_spg_139_139_struct_000014_spg139_relaxed.cif,0.0012630634,-16.326078209734128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3H14_gen_output3_spg_139_139_struct_000014_spg139_relaxed.cif,-0.42847717,Tm3H14_gen_output3_spg_139_139_struct_000014_spg139,2.7058823529411766,1.9331384382535275
CrystalFormer-alex20,formula_TmNp4Se5_gen_output0_spg_87_87_struct_000020_spg87_relaxed.cif,-0.0012708455,-1.5858762710367057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNp4Se5_gen_output0_spg_87_87_struct_000020_spg87_relaxed.cif,-1.3641815,TmNp4Se5_gen_output0_spg_87_87_struct_000020_spg87,6.0,0.0
CrystalFormer-alex20,formula_TlH4S_gen_output1_spg_4_4_struct_000076_spg4_relaxed.cif,0.998543,-7.727663936074528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlH4S_gen_output1_spg_4_4_struct_000076_spg4_relaxed.cif,-0.17161363,TlH4S_gen_output1_spg_4_4_struct_000076_spg4,1.3333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_TmSc2Al_gen_output0_spg_35_35_struct_000007_spg35_relaxed.cif,-0.0008510202,-1.6069647361596468e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSc2Al_gen_output0_spg_35_35_struct_000007_spg35_relaxed.cif,-0.26200527,TmSc2Al_gen_output0_spg_35_35_struct_000007_spg35,7.0,3.3166247903554
CrystalFormer-alex20,formula_TmNp3N4_gen_output4_spg_221_221_struct_000070_spg221_relaxed.cif,0.0019143894,-1.706371262216002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNp3N4_gen_output4_spg_221_221_struct_000070_spg221_relaxed.cif,-1.487138,TmNp3N4_gen_output4_spg_221_221_struct_000070_spg221,6.0,0.0
CrystalFormer-alex20,formula_TmCrTcGe2_gen_output0_spg_119_119_struct_000142_spg119_relaxed.cif,-0.00073705614,-2.442531895353896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCrTcGe2_gen_output0_spg_119_119_struct_000142_spg119_relaxed.cif,-0.44514185,TmCrTcGe2_gen_output0_spg_119_119_struct_000142_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_TlFeCuF6_gen_output1_spg_5_5_struct_000015_spg5_relaxed.cif,0.9927534,-5.2078661473431564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlFeCuF6_gen_output1_spg_5_5_struct_000015_spg5_relaxed.cif,-2.2477038,TlFeCuF6_gen_output1_spg_5_5_struct_000015_spg5,2.888888888888889,1.852592444503674
CrystalFormer-alex20,formula_TlTe8_gen_output0_spg_147_147_struct_000100_spg147_relaxed.cif,-0.0020002313,-7.76837503676686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlTe8_gen_output0_spg_147_147_struct_000100_spg147_relaxed.cif,-0.35141498,TlTe8_gen_output0_spg_147_147_struct_000100_spg147,3.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_TlFeTe2_gen_output0_spg_33_33_struct_000005_spg33_relaxed.cif,4.2635947e-05,-0.0193447207207467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlFeTe2_gen_output0_spg_33_33_struct_000005_spg33_relaxed.cif,0.14778033,TlFeTe2_gen_output0_spg_33_33_struct_000005_spg33,3.0,1.0
CrystalFormer-alex20,formula_TmSc_gen_output12_spg_62_62_struct_000097_spg62_relaxed.cif,-0.00093601644,-6.603664403744185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSc_gen_output12_spg_62_62_struct_000097_spg62_relaxed.cif,0.008837536,TmSc_gen_output12_spg_62_62_struct_000097_spg62,12.0,0.0
CrystalFormer-alex20,formula_U3I8_gen_output4_spg_156_156_struct_000010_spg156_relaxed.cif,-0.0016533248,-0.2613987109138385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3I8_gen_output4_spg_156_156_struct_000010_spg156_relaxed.cif,-0.9144188,U3I8_gen_output4_spg_156_156_struct_000010_spg156,3.272727272727273,1.7104443383842527
CrystalFormer-alex20,formula_USiNi_gen_output0_spg_109_109_struct_000081_spg109_relaxed.cif,0.00033963472,-0.111798411937799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_USiNi_gen_output0_spg_109_109_struct_000081_spg109_relaxed.cif,-0.510429,USiNi_gen_output0_spg_109_109_struct_000081_spg109,6.0,4.242640687119285
CrystalFormer-alex20,formula_TlBrCl_gen_output0_spg_186_186_struct_000168_spg186_relaxed.cif,1.0011233,-3.6000405042000736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlBrCl_gen_output0_spg_186_186_struct_000168_spg186_relaxed.cif,-0.94967806,TlBrCl_gen_output0_spg_186_186_struct_000168_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_TmZrIr_gen_output5_spg_189_189_struct_000066_spg189_relaxed.cif,-0.00080577657,2.4620778903715136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmZrIr_gen_output5_spg_189_189_struct_000066_spg189_relaxed.cif,-0.7696035,TmZrIr_gen_output5_spg_189_189_struct_000066_spg189,4.666666666666667,1.699673171197595
CrystalFormer-alex20,formula_TlCuBrCl3_gen_output11_spg_12_12_struct_000091_spg12_relaxed.cif,1.0009024,-0.007026895017558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCuBrCl3_gen_output11_spg_12_12_struct_000091_spg12_relaxed.cif,-1.0212456,TlCuBrCl3_gen_output11_spg_12_12_struct_000091_spg12,2.0,1.4142135623730951
CrystalFormer-alex20,formula_TlIn(HgS2)2_gen_output2_spg_5_5_struct_000047_spg5_relaxed.cif,1.000175,-0.433474615432964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlIn(HgS2)2_gen_output2_spg_5_5_struct_000047_spg5_relaxed.cif,-0.56514955,TlIn(HgS2)2_gen_output2_spg_5_5_struct_000047_spg5,2.5,0.8660254037844386
CrystalFormer-alex20,formula_Tm2FeNi4P3_gen_output0_spg_115_115_struct_000152_spg115_relaxed.cif,-0.0004766509,-0.0335773367819807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2FeNi4P3_gen_output0_spg_115_115_struct_000152_spg115_relaxed.cif,-0.931967,Tm2FeNi4P3_gen_output0_spg_115_115_struct_000152_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_TlCdF3_gen_output3_spg_227_227_struct_000053_spg227_relaxed.cif,0.99887764,-0.679783399231324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCdF3_gen_output3_spg_227_227_struct_000053_spg227_relaxed.cif,-2.3505964,TlCdF3_gen_output3_spg_227_227_struct_000053_spg227,3.6,1.9595917942265428
CrystalFormer-alex20,formula_UCo3Si_gen_output0_spg_198_198_struct_000065_spg198_relaxed.cif,2.823025e-05,-0.02893271196747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UCo3Si_gen_output0_spg_198_198_struct_000065_spg198_relaxed.cif,-0.1221043,UCo3Si_gen_output0_spg_198_198_struct_000065_spg198,3.6,1.2
CrystalFormer-alex20,formula_TmCuSi2Os_gen_output0_spg_119_119_struct_000261_spg119_relaxed.cif,-0.00044606626,-0.1458084494981331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuSi2Os_gen_output0_spg_119_119_struct_000261_spg119_relaxed.cif,-0.6287218,TmCuSi2Os_gen_output0_spg_119_119_struct_000261_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_TlInBr3_gen_output0_spg_161_161_struct_000071_spg161_relaxed.cif,0.0004950762,-3.3660220445780324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlInBr3_gen_output0_spg_161_161_struct_000071_spg161_relaxed.cif,-0.91389,TlInBr3_gen_output0_spg_161_161_struct_000071_spg161,3.6,1.9595917942265426
CrystalFormer-alex20,formula_TmNpCo_gen_output1_spg_2_2_struct_000047_spg2_relaxed.cif,-7.6293945e-06,-0.5423711600206409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNpCo_gen_output1_spg_2_2_struct_000047_spg2_relaxed.cif,-0.14245355,TmNpCo_gen_output1_spg_2_2_struct_000047_spg2,3.3333333333333335,0.9428090415820634
CrystalFormer-alex20,formula_Tm2ZnCuO6_gen_output0_spg_146_146_struct_000080_spg146_relaxed.cif,-0.0018583685,-0.0500143421289436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2ZnCuO6_gen_output0_spg_146_146_struct_000080_spg146_relaxed.cif,-2.6113045,Tm2ZnCuO6_gen_output0_spg_146_146_struct_000080_spg146,3.6,1.9595917942265426
CrystalFormer-alex20,formula_TlCr2O6_gen_output3_spg_148_148_struct_000071_spg148_relaxed.cif,0.9993125,-6.845292423185855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCr2O6_gen_output3_spg_148_148_struct_000071_spg148_relaxed.cif,-1.4804837,TlCr2O6_gen_output3_spg_148_148_struct_000071_spg148,2.0,1.632993161855452
CrystalFormer-alex20,formula_Tm(Cu3As2)2_gen_output7_spg_2_2_struct_000088_spg2_relaxed.cif,0.0007542744,-1.1437344893643337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(Cu3As2)2_gen_output7_spg_2_2_struct_000088_spg2_relaxed.cif,-0.31554377,Tm(Cu3As2)2_gen_output7_spg_2_2_struct_000088_spg2,5.454545454545454,1.4373989364401722
CrystalFormer-alex20,formula_Tm3Co3Sb4_gen_output0_spg_220_220_struct_000022_spg220_relaxed.cif,9.862706e-05,-4.4327727227743006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3Co3Sb4_gen_output0_spg_220_220_struct_000022_spg220_relaxed.cif,-0.7581879,Tm3Co3Sb4_gen_output0_spg_220_220_struct_000022_spg220,4.8,2.1354156504062622
CrystalFormer-alex20,formula_TlSnSe2_gen_output0_spg_122_122_struct_000078_spg122_relaxed.cif,0.99724615,-2.720944733228229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlSnSe2_gen_output0_spg_122_122_struct_000078_spg122_relaxed.cif,-0.3499287,TlSnSe2_gen_output0_spg_122_122_struct_000078_spg122,3.0,1.0
CrystalFormer-alex20,formula_Tm(Al2Cu)2_gen_output2_spg_136_136_struct_000023_spg136_relaxed.cif,0.00028759986,-1.6321834109564176e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(Al2Cu)2_gen_output2_spg_136_136_struct_000023_spg136_relaxed.cif,-0.38873708,Tm(Al2Cu)2_gen_output2_spg_136_136_struct_000023_spg136,6.0,3.3806170189140663
CrystalFormer-alex20,formula_V3Tc4Mo_gen_output1_spg_229_229_struct_000042_spg229_relaxed.cif,-0.0008582175,-6.575671558939252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3Tc4Mo_gen_output1_spg_229_229_struct_000042_spg229_relaxed.cif,-0.28706795,V3Tc4Mo_gen_output1_spg_229_229_struct_000042_spg229,8.0,0.0
CrystalFormer-alex20,formula_UPa4PdPt5Rh_gen_output5_spg_8_8_struct_000071_spg8_relaxed.cif,0.00015062466,-0.6013857369159891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPa4PdPt5Rh_gen_output5_spg_8_8_struct_000071_spg8_relaxed.cif,-0.9395375,UPa4PdPt5Rh_gen_output5_spg_8_8_struct_000071_spg8,5.833333333333333,2.074983266331455
CrystalFormer-alex20,formula_TmTlSe2SBrCl2_gen_output0_spg_31_31_struct_000094_spg31_relaxed.cif,1.0003523,-0.5628919620805967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTlSe2SBrCl2_gen_output0_spg_31_31_struct_000094_spg31_relaxed.cif,-1.5418239,TmTlSe2SBrCl2_gen_output0_spg_31_31_struct_000094_spg31,1.875,1.2686114456365274
CrystalFormer-alex20,formula_Tm2B4Ir5_gen_output0_spg_69_69_struct_000039_spg69_relaxed.cif,-0.00030783564,-2.281577995411354e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2B4Ir5_gen_output0_spg_69_69_struct_000039_spg69_relaxed.cif,-0.7728027,Tm2B4Ir5_gen_output0_spg_69_69_struct_000039_spg69,6.7272727272727275,4.863423954580092
CrystalFormer-alex20,formula_V4FeRh5_gen_output7_spg_123_123_struct_000013_spg123_relaxed.cif,-0.0023977682,-7.46219889514879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V4FeRh5_gen_output7_spg_123_123_struct_000013_spg123_relaxed.cif,-0.33612373,V4FeRh5_gen_output7_spg_123_123_struct_000013_spg123,12.0,0.0
CrystalFormer-alex20,formula_Tm4NpSe5_gen_output0_spg_87_87_struct_000045_spg87_relaxed.cif,-0.00010742247,-1.5251203237549874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4NpSe5_gen_output0_spg_87_87_struct_000045_spg87_relaxed.cif,-1.7840191,Tm4NpSe5_gen_output0_spg_87_87_struct_000045_spg87,6.0,0.0
CrystalFormer-alex20,formula_U12PaFe6_gen_output1_spg_148_148_struct_000074_spg148_relaxed.cif,0.0015854761,-8.899834543586954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U12PaFe6_gen_output1_spg_148_148_struct_000074_spg148_relaxed.cif,-0.07440391,U12PaFe6_gen_output1_spg_148_148_struct_000074_spg148,2.8421052631578947,2.8333197544620567
CrystalFormer-alex20,formula_UPaFe2_gen_output3_spg_38_38_struct_000086_spg38_relaxed.cif,0.00065428764,-1.640849383972936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPaFe2_gen_output3_spg_38_38_struct_000086_spg38_relaxed.cif,-0.14503181,UPaFe2_gen_output3_spg_38_38_struct_000086_spg38,4.0,3.082207001484488
CrystalFormer-alex20,formula_UPaFe_gen_output1_spg_186_186_struct_000089_spg186_relaxed.cif,0.0010444149,-1.7396128164787237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPaFe_gen_output1_spg_186_186_struct_000089_spg186_relaxed.cif,-0.02699539,UPaFe_gen_output1_spg_186_186_struct_000089_spg186,6.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_VTc3(MoS)4_gen_output0_spg_215_215_struct_000041_spg215_relaxed.cif,-0.0010845475,-3.917974174740088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VTc3(MoS)4_gen_output0_spg_215_215_struct_000041_spg215_relaxed.cif,-0.10390592,VTc3(MoS)4_gen_output0_spg_215_215_struct_000041_spg215,5.0,1.4142135623730951
CrystalFormer-alex20,formula_TmO6_gen_output0_spg_116_116_struct_000004_spg116_relaxed.cif,0.73999345,-11.58634783006891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmO6_gen_output0_spg_116_116_struct_000004_spg116_relaxed.cif,-0.7950971,TmO6_gen_output0_spg_116_116_struct_000004_spg116,1.7142857142857142,1.0301575072754254
CrystalFormer-alex20,formula_TlInSnHg5_gen_output1_spg_6_6_struct_000073_spg6_relaxed.cif,-0.0008415133,-0.1472882778546888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlInSnHg5_gen_output1_spg_6_6_struct_000073_spg6_relaxed.cif,-0.021406934,TlInSnHg5_gen_output1_spg_6_6_struct_000073_spg6,6.875,1.4523687548277813
CrystalFormer-alex20,formula_Tm5Zn2In_gen_output0_spg_140_140_struct_000122_spg140_relaxed.cif,-0.00034331903,-5.69537462167421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Zn2In_gen_output0_spg_140_140_struct_000122_spg140_relaxed.cif,-0.30827606,Tm5Zn2In_gen_output0_spg_140_140_struct_000122_spg140,5.75,2.947456530637899
CrystalFormer-alex20,formula_V2H_gen_output0_spg_60_60_struct_000009_spg60_relaxed.cif,-0.0022523291,-19.065980366991155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2H_gen_output0_spg_60_60_struct_000009_spg60_relaxed.cif,-0.10902402,V2H_gen_output0_spg_60_60_struct_000009_spg60,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_U4Pa(FeC4)2_gen_output0_spg_87_87_struct_000088_spg87_relaxed.cif,0.00016715378,-3.223316280952901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U4Pa(FeC4)2_gen_output0_spg_87_87_struct_000088_spg87_relaxed.cif,0.16804689,U4Pa(FeC4)2_gen_output0_spg_87_87_struct_000088_spg87,2.6666666666666665,2.0221001184137464
CrystalFormer-alex20,formula_TlH4_gen_output0_spg_20_20_struct_000042_spg20_relaxed.cif,0.99864495,-7.362935301180993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlH4_gen_output0_spg_20_20_struct_000042_spg20_relaxed.cif,0.091736615,TlH4_gen_output0_spg_20_20_struct_000042_spg20,1.2,0.4
CrystalFormer-alex20,formula_TmSi_gen_output1_spg_59_59_struct_000052_spg59_relaxed.cif,0.00022670999,-9.92534752246491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSi_gen_output1_spg_59_59_struct_000052_spg59_relaxed.cif,-0.746469,TmSi_gen_output1_spg_59_59_struct_000052_spg59,3.5,1.5
CrystalFormer-alex20,formula_Tm(SiO2)2_gen_output0_spg_24_24_struct_000010_spg24_relaxed.cif,1.000718,-3.711051393840042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(SiO2)2_gen_output0_spg_24_24_struct_000010_spg24_relaxed.cif,-2.916775,Tm(SiO2)2_gen_output0_spg_24_24_struct_000010_spg24,2.2857142857142856,1.1605769149479945
CrystalFormer-alex20,formula_VMo2HPdPt5Rh2_gen_output4_spg_1_1_struct_000058_spg1_relaxed.cif,-0.0010714717,-0.0206527878126662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VMo2HPdPt5Rh2_gen_output4_spg_1_1_struct_000058_spg1_relaxed.cif,-0.34787107,VMo2HPdPt5Rh2_gen_output4_spg_1_1_struct_000058_spg1,5.666666666666667,4.089281382128433
CrystalFormer-alex20,formula_TmCuAs3P_gen_output1_spg_7_7_struct_000040_spg7_relaxed.cif,0.9965271,-0.5025173434067336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuAs3P_gen_output1_spg_7_7_struct_000040_spg7_relaxed.cif,-0.4773597,TmCuAs3P_gen_output1_spg_7_7_struct_000040_spg7,3.5,1.2583057392117916
CrystalFormer-alex20,formula_U3CuS6_gen_output2_spg_36_36_struct_000030_spg36_relaxed.cif,-0.0005425513,-1.843857144706977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3CuS6_gen_output2_spg_36_36_struct_000030_spg36_relaxed.cif,-1.598367,U3CuS6_gen_output2_spg_36_36_struct_000030_spg36,3.7,2.4919871588754225
CrystalFormer-alex20,formula_V3Fe3Ni3O5_gen_output0_spg_182_182_struct_000064_spg182_relaxed.cif,-0.0028845072,-8.046835658142584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3Fe3Ni3O5_gen_output0_spg_182_182_struct_000064_spg182_relaxed.cif,-0.63661927,V3Fe3Ni3O5_gen_output0_spg_182_182_struct_000064_spg182,3.0,2.9277002188455996
CrystalFormer-alex20,formula_Tm5Tl2Co_gen_output0_spg_55_55_struct_000020_spg55_relaxed.cif,-0.00029487163,-1.7758285431109662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Tl2Co_gen_output0_spg_55_55_struct_000020_spg55_relaxed.cif,-0.306441,Tm5Tl2Co_gen_output0_spg_55_55_struct_000020_spg55,3.75,3.152380053229623
CrystalFormer-alex20,formula_Tm7(CdCo)2_gen_output2_spg_44_44_struct_000023_spg44_relaxed.cif,-0.0022600628,-0.0073103257590889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm7(CdCo)2_gen_output2_spg_44_44_struct_000023_spg44_relaxed.cif,-0.2693445,Tm7(CdCo)2_gen_output2_spg_44_44_struct_000023_spg44,4.0,2.6628760937957834
CrystalFormer-alex20,formula_TlPd11_gen_output0_spg_65_65_struct_000017_spg65_relaxed.cif,-0.0004738979,-1.489708020492501e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlPd11_gen_output0_spg_65_65_struct_000017_spg65_relaxed.cif,-0.095269985,TlPd11_gen_output0_spg_65_65_struct_000017_spg65,12.0,0.0
CrystalFormer-alex20,formula_Tm2TiGe3Ir4_gen_output1_spg_115_115_struct_000023_spg115_relaxed.cif,-0.000743933,-0.1059332351169591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2TiGe3Ir4_gen_output1_spg_115_115_struct_000023_spg115_relaxed.cif,-0.85360754,Tm2TiGe3Ir4_gen_output1_spg_115_115_struct_000023_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_TlHg_gen_output0_spg_1_1_struct_000216_spg1_relaxed.cif,-0.00077340007,-0.0456407144615021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlHg_gen_output0_spg_1_1_struct_000216_spg1_relaxed.cif,-0.021954581,TlHg_gen_output0_spg_1_1_struct_000216_spg1,9.5,0.5
CrystalFormer-alex20,formula_U3PaFe3_gen_output0_spg_176_176_struct_000064_spg176_relaxed.cif,0.0010171384,-1.3949946382510554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3PaFe3_gen_output0_spg_176_176_struct_000064_spg176_relaxed.cif,-0.12321168,U3PaFe3_gen_output0_spg_176_176_struct_000064_spg176,6.857142857142857,2.799416848895061
CrystalFormer-alex20,formula_TmMgSn_gen_output4_spg_194_194_struct_000023_spg194_relaxed.cif,8.493662e-07,-1.5165448619898152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmMgSn_gen_output4_spg_194_194_struct_000023_spg194_relaxed.cif,-0.48443505,TmMgSn_gen_output4_spg_194_194_struct_000023_spg194,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_Tm5TlAu2_gen_output2_spg_140_140_struct_000005_spg140_relaxed.cif,-0.00019108877,-8.21014567886813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5TlAu2_gen_output2_spg_140_140_struct_000005_spg140_relaxed.cif,-0.59008276,Tm5TlAu2_gen_output2_spg_140_140_struct_000005_spg140,5.75,2.947456530637899
CrystalFormer-alex20,formula_TmNpCd2O6_gen_output0_spg_146_146_struct_000133_spg146_relaxed.cif,0.9991025,-0.074168747662926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNpCd2O6_gen_output0_spg_146_146_struct_000133_spg146_relaxed.cif,-2.8765132,TmNpCd2O6_gen_output0_spg_146_146_struct_000133_spg146,3.6,1.2000000000000002
CrystalFormer-alex20,formula_TmInPd_gen_output0_spg_51_51_struct_000008_spg51_relaxed.cif,8.140132e-05,5.675948490163903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmInPd_gen_output0_spg_51_51_struct_000008_spg51_relaxed.cif,-0.80220926,TmInPd_gen_output0_spg_51_51_struct_000008_spg51,5.444444444444445,2.1140330656044943
CrystalFormer-alex20,formula_Tm8C4S_gen_output6_spg_166_166_struct_000058_spg166_relaxed.cif,-0.0014950819,-1.3995908344171786e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm8C4S_gen_output6_spg_166_166_struct_000058_spg166_relaxed.cif,-0.6904546,Tm8C4S_gen_output6_spg_166_166_struct_000058_spg166,4.153846153846154,1.45951276623156
CrystalFormer-alex20,formula_V2B(HO)2_gen_output0_spg_81_81_struct_000006_spg81_relaxed.cif,-0.0006606579,-16.939943420447573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2B(HO)2_gen_output0_spg_81_81_struct_000006_spg81_relaxed.cif,-0.43990317,V2B(HO)2_gen_output0_spg_81_81_struct_000006_spg81,2.857142857142857,2.2314999074019015
CrystalFormer-alex20,formula_TmSi2_gen_output0_spg_141_141_struct_000119_spg141_relaxed.cif,0.00015500933,-0.6751838318533614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSi2_gen_output0_spg_141_141_struct_000119_spg141_relaxed.cif,-0.53371346,TmSi2_gen_output0_spg_141_141_struct_000119_spg141,6.0,4.242640687119285
CrystalFormer-alex20,formula_TlHg7_gen_output0_spg_25_25_struct_000097_spg25_relaxed.cif,-0.0013627894,-0.6257497960659002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlHg7_gen_output0_spg_25_25_struct_000097_spg25_relaxed.cif,0.008962631,TlHg7_gen_output0_spg_25_25_struct_000097_spg25,8.5,1.5
CrystalFormer-alex20,formula_Tm2TlZn_gen_output0_spg_99_99_struct_000059_spg99_relaxed.cif,0.0003670454,-6.853764107653863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2TlZn_gen_output0_spg_99_99_struct_000059_spg99_relaxed.cif,-0.33791584,Tm2TlZn_gen_output0_spg_99_99_struct_000059_spg99,9.0,1.7320508075688772
CrystalFormer-alex20,formula_TlTeAuSe3_gen_output1_spg_7_7_struct_000021_spg7_relaxed.cif,0.9990072,-0.142729880109735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlTeAuSe3_gen_output1_spg_7_7_struct_000021_spg7_relaxed.cif,-0.28413033,TlTeAuSe3_gen_output1_spg_7_7_struct_000021_spg7,1.8333333333333333,0.6871842709362769
CrystalFormer-alex20,formula_U2Fe3Si_gen_output4_spg_194_194_struct_000004_spg194_relaxed.cif,-0.0006633289,-1.1840256055358838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2Fe3Si_gen_output4_spg_194_194_struct_000004_spg194_relaxed.cif,-0.36880863,U2Fe3Si_gen_output4_spg_194_194_struct_000004_spg194,7.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_V6FeGe_gen_output0_spg_200_200_struct_000071_spg200_relaxed.cif,-0.0019273385,-1.259332656928302e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V6FeGe_gen_output0_spg_200_200_struct_000071_spg200_relaxed.cif,-0.24240094,V6FeGe_gen_output0_spg_200_200_struct_000071_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_TmCo2_gen_output2_spg_227_227_struct_000029_spg227_relaxed.cif,-0.0034022927,6.10383728207077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCo2_gen_output2_spg_227_227_struct_000029_spg227_relaxed.cif,-0.2526708,TmCo2_gen_output2_spg_227_227_struct_000029_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_TmIr2Os_gen_output1_spg_8_8_struct_000029_spg8_relaxed.cif,-0.0010216646,2.9723701283480364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmIr2Os_gen_output1_spg_8_8_struct_000029_spg8_relaxed.cif,-0.45319575,TmIr2Os_gen_output1_spg_8_8_struct_000029_spg8,10.0,2.0
CrystalFormer-alex20,formula_VReRu_gen_output0_spg_40_40_struct_000016_spg40_relaxed.cif,-0.0019716844,-2.048130038324941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VReRu_gen_output0_spg_40_40_struct_000016_spg40_relaxed.cif,-0.24176362,VReRu_gen_output0_spg_40_40_struct_000016_spg40,8.0,0.0
CrystalFormer-alex20,formula_Tm3Si4Ge3_gen_output0_spg_190_190_struct_000004_spg190_relaxed.cif,0.00015034899,-3.891266848203233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3Si4Ge3_gen_output0_spg_190_190_struct_000004_spg190_relaxed.cif,-0.30513486,Tm3Si4Ge3_gen_output0_spg_190_190_struct_000004_spg190,6.5,2.0124611797498106
CrystalFormer-alex20,formula_UPaFe4_gen_output0_spg_187_187_struct_000196_spg187_relaxed.cif,-5.853176e-05,-0.7716119293080522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPaFe4_gen_output0_spg_187_187_struct_000196_spg187_relaxed.cif,-0.15354638,UPaFe4_gen_output0_spg_187_187_struct_000196_spg187,7.0,1.0
CrystalFormer-alex20,formula_U2PaFe5_gen_output1_spg_107_107_struct_000098_spg107_relaxed.cif,-1.4934689e-05,-2.4802872920485965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2PaFe5_gen_output1_spg_107_107_struct_000098_spg107_relaxed.cif,-0.1285331,U2PaFe5_gen_output1_spg_107_107_struct_000098_spg107,4.25,2.0463381929681126
CrystalFormer-alex20,formula_Tm8SiSe4S3_gen_output4_spg_166_166_struct_000014_spg166_relaxed.cif,-9.737164e-05,-1.4638579273539076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm8SiSe4S3_gen_output4_spg_166_166_struct_000014_spg166_relaxed.cif,-1.9402908,Tm8SiSe4S3_gen_output4_spg_166_166_struct_000014_spg166,6.0,0.0
CrystalFormer-alex20,formula_TlSCl_gen_output0_spg_4_4_struct_000002_spg4_relaxed.cif,0.99744606,-0.4103938240659663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlSCl_gen_output0_spg_4_4_struct_000002_spg4_relaxed.cif,-0.88797605,TlSCl_gen_output0_spg_4_4_struct_000002_spg4,2.6666666666666665,1.247219128924647
CrystalFormer-alex20,formula_TmZnCuAs_gen_output0_spg_33_33_struct_000069_spg33_relaxed.cif,0.9924623,-0.4226188902914982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmZnCuAs_gen_output0_spg_33_33_struct_000069_spg33_relaxed.cif,-0.69171965,TmZnCuAs_gen_output0_spg_33_33_struct_000069_spg33,5.5,1.5
CrystalFormer-alex20,formula_U3FeTe4_gen_output0_spg_9_9_struct_000018_spg9_relaxed.cif,-0.00013335422,-0.0745429520360834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3FeTe4_gen_output0_spg_9_9_struct_000018_spg9_relaxed.cif,-0.83654714,U3FeTe4_gen_output0_spg_9_9_struct_000018_spg9,1.625,1.1110243021644486
CrystalFormer-alex20,formula_TmAlCo_gen_output0_spg_187_187_struct_000167_spg187_relaxed.cif,-0.0005169809,-1.591138176412051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmAlCo_gen_output0_spg_187_187_struct_000167_spg187_relaxed.cif,-0.4942502,TmAlCo_gen_output0_spg_187_187_struct_000167_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_UAlCo_gen_output7_spg_62_62_struct_000073_spg62_relaxed.cif,-3.876537e-05,-1.5476648177646544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UAlCo_gen_output7_spg_62_62_struct_000073_spg62_relaxed.cif,-0.2893259,UAlCo_gen_output7_spg_62_62_struct_000073_spg62,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_TlIn2HI4_gen_output4_spg_1_1_struct_000042_spg1_relaxed.cif,0.99841094,-0.1394738380761275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlIn2HI4_gen_output4_spg_1_1_struct_000042_spg1_relaxed.cif,-0.723299,TlIn2HI4_gen_output4_spg_1_1_struct_000042_spg1,1.25,0.6614378277661477
CrystalFormer-alex20,formula_TlCu3Pb2F6_gen_output5_spg_164_164_struct_000071_spg164_relaxed.cif,-0.0006963797,-3.65327564352308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCu3Pb2F6_gen_output5_spg_164_164_struct_000071_spg164_relaxed.cif,-1.724445,TlCu3Pb2F6_gen_output5_spg_164_164_struct_000071_spg164,3.6666666666666665,2.0548046676563256
CrystalFormer-alex20,formula_TmGa3Co2_gen_output0_spg_191_191_struct_000132_spg191_relaxed.cif,-0.0015038699,-6.005841206349788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmGa3Co2_gen_output0_spg_191_191_struct_000132_spg191_relaxed.cif,-0.47216198,TmGa3Co2_gen_output0_spg_191_191_struct_000132_spg191,9.0,4.123105625617661
CrystalFormer-alex20,formula_TmTh(GeRh)2_gen_output2_spg_164_164_struct_000059_spg164_relaxed.cif,-0.00024788454,-1.6395348295688843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTh(GeRh)2_gen_output2_spg_164_164_struct_000059_spg164_relaxed.cif,-0.98328865,TmTh(GeRh)2_gen_output2_spg_164_164_struct_000059_spg164,6.0,4.242640687119285
CrystalFormer-alex20,formula_TmCd2_gen_output0_spg_69_69_struct_000008_spg69_relaxed.cif,-0.0015187971,-2.8652502529962093e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCd2_gen_output0_spg_69_69_struct_000008_spg69_relaxed.cif,-0.29402715,TmCd2_gen_output0_spg_69_69_struct_000008_spg69,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_TlCl_gen_output0_spg_139_139_struct_000095_spg139_relaxed.cif,1.0011722,-0.6289765803619225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCl_gen_output0_spg_139_139_struct_000095_spg139_relaxed.cif,-1.1784176,TlCl_gen_output0_spg_139_139_struct_000095_spg139,4.0,0.0
CrystalFormer-alex20,formula_Tm4InBi3_gen_output0_spg_13_13_struct_000028_spg13_relaxed.cif,-0.00076790154,-0.4589583802986725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4InBi3_gen_output0_spg_13_13_struct_000028_spg13_relaxed.cif,-0.69808257,Tm4InBi3_gen_output0_spg_13_13_struct_000028_spg13,6.0,0.0
CrystalFormer-alex20,formula_TlCuTe2_gen_output0_spg_122_122_struct_000029_spg122_relaxed.cif,0.9964626,-0.0235053716495876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCuTe2_gen_output0_spg_122_122_struct_000029_spg122_relaxed.cif,-0.12843998,TlCuTe2_gen_output0_spg_122_122_struct_000029_spg122,3.0,1.0
CrystalFormer-alex20,formula_Tm3(ZnAs)2_gen_output2_spg_187_187_struct_000097_spg187_relaxed.cif,-0.0012316182,-2.7877143042191377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3(ZnAs)2_gen_output2_spg_187_187_struct_000097_spg187_relaxed.cif,-0.8955257,Tm3(ZnAs)2_gen_output2_spg_187_187_struct_000097_spg187,4.0,1.6903085094570331
CrystalFormer-alex20,formula_U2MnSi4Ir3_gen_output0_spg_115_115_struct_000093_spg115_relaxed.cif,0.00038464367,-1.317307805752111e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2MnSi4Ir3_gen_output0_spg_115_115_struct_000093_spg115_relaxed.cif,-0.74922943,U2MnSi4Ir3_gen_output0_spg_115_115_struct_000093_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_U3Si_gen_output2_spg_221_221_struct_000044_spg221_relaxed.cif,0.0015116818,-1.4264601124738432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3Si_gen_output2_spg_221_221_struct_000044_spg221_relaxed.cif,-0.13225752,U3Si_gen_output2_spg_221_221_struct_000044_spg221,12.0,0.0
CrystalFormer-alex20,formula_V4Mo3_gen_output0_spg_21_21_struct_000012_spg21_relaxed.cif,-0.00062795356,-6.407880914431511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V4Mo3_gen_output0_spg_21_21_struct_000012_spg21_relaxed.cif,-0.083257645,V4Mo3_gen_output0_spg_21_21_struct_000012_spg21,6.285714285714286,2.4327694808466287
CrystalFormer-alex20,formula_TmZnCu_gen_output14_spg_194_194_struct_000060_spg194_relaxed.cif,-0.0007225983,-1.272456769377234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmZnCu_gen_output14_spg_194_194_struct_000060_spg194_relaxed.cif,-0.3441825,TmZnCu_gen_output14_spg_194_194_struct_000060_spg194,6.0,4.242640687119285
CrystalFormer-alex20,formula_V(BPt3)4_gen_output1_spg_204_204_struct_000033_spg204_relaxed.cif,-0.002049286,-2.1163723407593802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V(BPt3)4_gen_output1_spg_204_204_struct_000033_spg204_relaxed.cif,-0.2917716,V(BPt3)4_gen_output1_spg_204_204_struct_000033_spg204,3.5294117647058822,2.703323598370837
CrystalFormer-alex20,formula_TmCu(NiAs)2_gen_output0_spg_164_164_struct_000176_spg164_relaxed.cif,-0.00090935826,-7.250239857799753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCu(NiAs)2_gen_output0_spg_164_164_struct_000176_spg164_relaxed.cif,-0.6424487,TmCu(NiAs)2_gen_output0_spg_164_164_struct_000176_spg164,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_TlInHPdBr5Cl_gen_output1_spg_4_4_struct_000098_spg4_relaxed.cif,0.9977535,-0.6433860503891426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlInHPdBr5Cl_gen_output1_spg_4_4_struct_000098_spg4_relaxed.cif,-0.81405115,TlInHPdBr5Cl_gen_output1_spg_4_4_struct_000098_spg4,1.9,0.8306623862918074
CrystalFormer-alex20,formula_Tm4Tl2PbBr_gen_output0_spg_42_42_struct_000024_spg42_relaxed.cif,-0.00057535246,-0.8658853143639073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Tl2PbBr_gen_output0_spg_42_42_struct_000024_spg42_relaxed.cif,-0.6139755,Tm4Tl2PbBr_gen_output0_spg_42_42_struct_000024_spg42,5.5,0.7071067811865476
CrystalFormer-alex20,formula_Tm2BePt2_gen_output0_spg_128_128_struct_000023_spg128_relaxed.cif,-2.9176474e-05,-1.5103065682088002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2BePt2_gen_output0_spg_128_128_struct_000023_spg128_relaxed.cif,-1.0209635,Tm2BePt2_gen_output0_spg_128_128_struct_000023_spg128,5.2,0.7483314773547883
CrystalFormer-alex20,formula_TmCuAs3_gen_output8_spg_14_14_struct_000059_spg14_relaxed.cif,-0.0013340488,-1.0864254902541021e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuAs3_gen_output8_spg_14_14_struct_000059_spg14_relaxed.cif,-0.54274386,TmCuAs3_gen_output8_spg_14_14_struct_000059_spg14,5.0,2.280350850198276
CrystalFormer-alex20,formula_Tm5PtPb2_gen_output0_spg_55_55_struct_000013_spg55_relaxed.cif,-0.00030978397,-1.716777785816092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5PtPb2_gen_output0_spg_55_55_struct_000013_spg55_relaxed.cif,-0.6779885,Tm5PtPb2_gen_output0_spg_55_55_struct_000013_spg55,4.0,2.7838821814150108
CrystalFormer-alex20,formula_Tm3CuAs_gen_output6_spg_62_62_struct_000061_spg62_relaxed.cif,-0.0011670142,-4.067163823592362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3CuAs_gen_output6_spg_62_62_struct_000061_spg62_relaxed.cif,-0.7106551,Tm3CuAs_gen_output6_spg_62_62_struct_000061_spg62,5.2,1.32664991614216
CrystalFormer-alex20,formula_Tm(ReB)4_gen_output0_spg_86_86_struct_000002_spg86_relaxed.cif,0.0026461296,-2.2394654627619977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(ReB)4_gen_output0_spg_86_86_struct_000002_spg86_relaxed.cif,-0.4764572,Tm(ReB)4_gen_output0_spg_86_86_struct_000002_spg86,3.5555555555555554,2.454524670486058
CrystalFormer-alex20,formula_TmNp3Co8_gen_output3_spg_160_160_struct_000031_spg160_relaxed.cif,-0.0010937378,-0.0187884746622757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNp3Co8_gen_output3_spg_160_160_struct_000031_spg160_relaxed.cif,-0.08140191,TmNp3Co8_gen_output3_spg_160_160_struct_000031_spg160,9.0,4.301162633521313
CrystalFormer-alex20,formula_Tm3Sc_gen_output3_spg_160_160_struct_000073_spg160_relaxed.cif,-0.0008142218,-0.4735537524782217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3Sc_gen_output3_spg_160_160_struct_000073_spg160_relaxed.cif,0.0029880702,Tm3Sc_gen_output3_spg_160_160_struct_000073_spg160,12.0,0.0
CrystalFormer-alex20,formula_Tm2BeGa3Cu4_gen_output1_spg_115_115_struct_000025_spg115_relaxed.cif,-0.00043793395,2.6512592296544785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2BeGa3Cu4_gen_output1_spg_115_115_struct_000025_spg115_relaxed.cif,-0.38878584,Tm2BeGa3Cu4_gen_output1_spg_115_115_struct_000025_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_TlV3(CO3)4_gen_output0_spg_155_155_struct_000121_spg155_relaxed.cif,1.0004624,-3.548907877753765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlV3(CO3)4_gen_output0_spg_155_155_struct_000121_spg155_relaxed.cif,-1.9949207,TlV3(CO3)4_gen_output0_spg_155_155_struct_000121_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_Tm4ZnNi3_gen_output1_spg_25_25_struct_000003_spg25_relaxed.cif,-0.0010596141,-0.023194647367438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4ZnNi3_gen_output1_spg_25_25_struct_000003_spg25_relaxed.cif,-0.4564726,Tm4ZnNi3_gen_output1_spg_25_25_struct_000003_spg25,5.375,1.79843682124227
CrystalFormer-alex20,formula_U3PaFe5_gen_output0_spg_193_193_struct_000199_spg193_relaxed.cif,0.00017523766,-1.4933782637748647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3PaFe5_gen_output0_spg_193_193_struct_000199_spg193_relaxed.cif,-0.0934945,U3PaFe5_gen_output0_spg_193_193_struct_000199_spg193,5.333333333333333,6.128258770283413
CrystalFormer-alex20,formula_V3FePt2_gen_output3_spg_65_65_struct_000014_spg65_relaxed.cif,-0.000619106,-8.423244286353214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3FePt2_gen_output3_spg_65_65_struct_000014_spg65_relaxed.cif,-0.41623965,V3FePt2_gen_output3_spg_65_65_struct_000014_spg65,11.666666666666666,0.4714045207910317
CrystalFormer-alex20,formula_V3Mo_gen_output0_spg_223_223_struct_000012_spg223_relaxed.cif,-0.00043511763,-1.5494612040373304e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V3Mo_gen_output0_spg_223_223_struct_000012_spg223_relaxed.cif,-0.097156405,V3Mo_gen_output0_spg_223_223_struct_000012_spg223,4.5,4.330127018922194
CrystalFormer-alex20,formula_Tm2S3_gen_output0_spg_40_40_struct_000010_spg40_relaxed.cif,0.9960083,-0.144600551855848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2S3_gen_output0_spg_40_40_struct_000010_spg40_relaxed.cif,-2.3197913,Tm2S3_gen_output0_spg_40_40_struct_000010_spg40,4.8,0.9797958971132713
CrystalFormer-alex20,formula_TmAl12_gen_output1_spg_204_204_struct_000070_spg204_relaxed.cif,1.212582e-05,-2.952037726768012e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmAl12_gen_output1_spg_204_204_struct_000070_spg204_relaxed.cif,-0.02758491,TmAl12_gen_output1_spg_204_204_struct_000070_spg204,7.384615384615385,1.3323467750529825
CrystalFormer-alex20,formula_U4Ga12W_gen_output1_spg_229_229_struct_000017_spg229_relaxed.cif,-0.0003874451,-1.4716249413980638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U4Ga12W_gen_output1_spg_229_229_struct_000017_spg229_relaxed.cif,-0.18723978,U4Ga12W_gen_output1_spg_229_229_struct_000017_spg229,9.176470588235293,3.3822250615211886
CrystalFormer-alex20,formula_VTc6Mo_gen_output0_spg_200_200_struct_000120_spg200_relaxed.cif,-6.469339e-05,1.1536651938184463e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VTc6Mo_gen_output0_spg_200_200_struct_000120_spg200_relaxed.cif,-0.091632545,VTc6Mo_gen_output0_spg_200_200_struct_000120_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_Tm4SiP2_gen_output1_spg_122_122_struct_000083_spg122_relaxed.cif,-0.00013619661,1.506502432894754e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4SiP2_gen_output1_spg_122_122_struct_000083_spg122_relaxed.cif,-1.1621631,Tm4SiP2_gen_output1_spg_122_122_struct_000083_spg122,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_TmCu_gen_output3_spg_74_74_struct_000077_spg74_relaxed.cif,-0.00043290108,-1.136588003834738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCu_gen_output3_spg_74_74_struct_000077_spg74_relaxed.cif,-0.21182045,TmCu_gen_output3_spg_74_74_struct_000077_spg74,4.0,2.0
CrystalFormer-alex20,formula_Tm4GaSe3_gen_output0_spg_65_65_struct_000021_spg65_relaxed.cif,-0.00067164376,-1.928612387872601e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4GaSe3_gen_output0_spg_65_65_struct_000021_spg65_relaxed.cif,-1.6447093,Tm4GaSe3_gen_output0_spg_65_65_struct_000021_spg65,6.0,0.0
CrystalFormer-alex20,formula_TmTh3Co8_gen_output0_spg_160_160_struct_000024_spg160_relaxed.cif,-0.0012726225,-1.1029444181762288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTh3Co8_gen_output0_spg_160_160_struct_000024_spg160_relaxed.cif,-0.27466202,TmTh3Co8_gen_output0_spg_160_160_struct_000024_spg160,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_TmScAu2_gen_output0_spg_123_123_struct_000042_spg123_relaxed.cif,-0.00026202947,3.627823018965674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmScAu2_gen_output0_spg_123_123_struct_000042_spg123_relaxed.cif,-0.87600935,TmScAu2_gen_output0_spg_123_123_struct_000042_spg123,8.0,0.0
CrystalFormer-alex20,formula_U2SiRu3_gen_output2_spg_166_166_struct_000083_spg166_relaxed.cif,0.00022689998,-4.815386307379396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U2SiRu3_gen_output2_spg_166_166_struct_000083_spg166_relaxed.cif,-0.46714434,U2SiRu3_gen_output2_spg_166_166_struct_000083_spg166,3.3333333333333335,1.4907119849998598
CrystalFormer-alex20,formula_Tm5Al2Cd_gen_output2_spg_140_140_struct_000011_spg140_relaxed.cif,0.0014889091,-7.850563465202264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Al2Cd_gen_output2_spg_140_140_struct_000011_spg140_relaxed.cif,-0.29309466,Tm5Al2Cd_gen_output2_spg_140_140_struct_000011_spg140,4.25,2.165063509461097
CrystalFormer-alex20,formula_TmCo3B_gen_output8_spg_221_221_struct_000032_spg221_relaxed.cif,-0.0015657395,-1.386741916645658e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCo3B_gen_output8_spg_221_221_struct_000032_spg221_relaxed.cif,-0.42016646,TmCo3B_gen_output8_spg_221_221_struct_000032_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_TmCuOs_gen_output0_spg_64_64_struct_000094_spg64_relaxed.cif,-0.00062020123,-1.4778658771453776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuOs_gen_output0_spg_64_64_struct_000094_spg64_relaxed.cif,-0.24458176,TmCuOs_gen_output0_spg_64_64_struct_000094_spg64,2.3333333333333335,0.4714045207910317
CrystalFormer-alex20,formula_VO2F_gen_output0_spg_33_33_struct_000024_spg33_relaxed.cif,1.0007288,-0.0758060531984375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VO2F_gen_output0_spg_33_33_struct_000024_spg33_relaxed.cif,-1.904837,VO2F_gen_output0_spg_33_33_struct_000024_spg33,2.5,2.0615528128088303
CrystalFormer-alex20,formula_Tm2ScO2_gen_output0_spg_156_156_struct_000177_spg156_relaxed.cif,-0.0010973997,-1.55660005938419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2ScO2_gen_output0_spg_156_156_struct_000177_spg156_relaxed.cif,-2.6510162,Tm2ScO2_gen_output0_spg_156_156_struct_000177_spg156,4.8,1.469693845669907
CrystalFormer-alex20,formula_TlInCuBrCl4_gen_output0_spg_7_7_struct_000092_spg7_relaxed.cif,1.0009949,-0.2927986593186671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlInCuBrCl4_gen_output0_spg_7_7_struct_000092_spg7_relaxed.cif,-1.2239449,TlInCuBrCl4_gen_output0_spg_7_7_struct_000092_spg7,2.0,1.5
CrystalFormer-alex20,formula_TlH2_gen_output0_spg_83_83_struct_000017_spg83_relaxed.cif,0.00032494962,-3.6815723229796986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlH2_gen_output0_spg_83_83_struct_000017_spg83_relaxed.cif,-0.036333397,TlH2_gen_output0_spg_83_83_struct_000017_spg83,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_TmCuSn_gen_output2_spg_186_186_struct_000036_spg186_relaxed.cif,-0.00016676635,-6.390355477192202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuSn_gen_output2_spg_186_186_struct_000036_spg186_relaxed.cif,-0.5725212,TmCuSn_gen_output2_spg_186_186_struct_000036_spg186,5.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_TmCrC2_gen_output1_spg_194_194_struct_000046_spg194_relaxed.cif,5.8621168e-05,-1.755108870689178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCrC2_gen_output1_spg_194_194_struct_000046_spg194_relaxed.cif,-0.3740822,TmCrC2_gen_output1_spg_194_194_struct_000046_spg194,3.5,2.5
CrystalFormer-alex20,formula_V2TcH2_gen_output11_spg_139_139_struct_000061_spg139_relaxed.cif,-0.0008834675,-3.465234374157181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V2TcH2_gen_output11_spg_139_139_struct_000061_spg139_relaxed.cif,-0.2590536,V2TcH2_gen_output11_spg_139_139_struct_000061_spg139,4.8,1.6
CrystalFormer-alex20,formula_Tm6Tl3Cd_gen_output0_spg_11_11_struct_000001_spg11_relaxed.cif,-0.00025374442,4.582603314331222e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm6Tl3Cd_gen_output0_spg_11_11_struct_000001_spg11_relaxed.cif,-0.265373,Tm6Tl3Cd_gen_output0_spg_11_11_struct_000001_spg11,7.5,1.2041594578792296
CrystalFormer-alex20,formula_TlCrO2_gen_output0_spg_122_122_struct_000241_spg122_relaxed.cif,1.0019583,-0.6610361894936413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCrO2_gen_output0_spg_122_122_struct_000241_spg122_relaxed.cif,-1.501321,TlCrO2_gen_output0_spg_122_122_struct_000241_spg122,4.0,2.449489742783178
CrystalFormer-alex20,formula_VB4_gen_output0_spg_180_180_struct_000024_spg180_relaxed.cif,-0.00028676167,-10.416763754193797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VB4_gen_output0_spg_180_180_struct_000024_spg180_relaxed.cif,-0.22248285,VB4_gen_output0_spg_180_180_struct_000024_spg180,4.0,2.0
CrystalFormer-alex20,formula_V6FeRh_gen_output0_spg_69_69_struct_000053_spg69_relaxed.cif,-0.0012249723,-3.243900465104269e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V6FeRh_gen_output0_spg_69_69_struct_000053_spg69_relaxed.cif,-0.20899542,V6FeRh_gen_output0_spg_69_69_struct_000053_spg69,8.0,0.0
CrystalFormer-alex20,formula_TmSi2TcIr_gen_output1_spg_119_119_struct_000006_spg119_relaxed.cif,0.00070367754,-0.0232961090300435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSi2TcIr_gen_output1_spg_119_119_struct_000006_spg119_relaxed.cif,-0.9023366,TmSi2TcIr_gen_output1_spg_119_119_struct_000006_spg119,6.8,4.621688003316537
CrystalFormer-alex20,formula_TmTlInPb_gen_output2_spg_44_44_struct_000074_spg44_relaxed.cif,-0.00010608509,-7.161006831757368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTlInPb_gen_output2_spg_44_44_struct_000074_spg44_relaxed.cif,-0.2589365,TmTlInPb_gen_output2_spg_44_44_struct_000074_spg44,12.0,0.0
CrystalFormer-alex20,formula_Tm5Ir3_gen_output0_spg_193_193_struct_000154_spg193_relaxed.cif,-0.0003272444,-0.9072430834696832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5Ir3_gen_output0_spg_193_193_struct_000154_spg193_relaxed.cif,-0.8573462,Tm5Ir3_gen_output0_spg_193_193_struct_000154_spg193,5.75,2.165063509461097
CrystalFormer-alex20,formula_TmScAl_gen_output2_spg_193_193_struct_000035_spg193_relaxed.cif,-0.0005492568,-2.322853767184045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmScAl_gen_output2_spg_193_193_struct_000035_spg193_relaxed.cif,-0.2578534,TmScAl_gen_output2_spg_193_193_struct_000035_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_TlO4_gen_output0_spg_152_152_struct_000011_spg152_relaxed.cif,0.00088849664,-2.535689272148556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlO4_gen_output0_spg_152_152_struct_000011_spg152_relaxed.cif,-0.3594597,TlO4_gen_output0_spg_152_152_struct_000011_spg152,2.8,3.600000000000001
CrystalFormer-alex20,formula_TmCuAs2_gen_output2_spg_139_139_struct_000096_spg139_relaxed.cif,-0.0009435043,-0.4231684609351182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuAs2_gen_output2_spg_139_139_struct_000096_spg139_relaxed.cif,-0.38729864,TmCuAs2_gen_output2_spg_139_139_struct_000096_spg139,12.0,0.0
CrystalFormer-alex20,formula_Tm5(SnSe)2_gen_output0_spg_64_64_struct_000008_spg64_relaxed.cif,0.0007020347,-9.7737055147766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5(SnSe)2_gen_output0_spg_64_64_struct_000008_spg64_relaxed.cif,-1.2461252,Tm5(SnSe)2_gen_output0_spg_64_64_struct_000008_spg64,6.888888888888889,1.1967032904743344
CrystalFormer-alex20,formula_Tm6ScCo3_gen_output3_spg_8_8_struct_000066_spg8_relaxed.cif,-0.001058016,-3.736308052974803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm6ScCo3_gen_output3_spg_8_8_struct_000066_spg8_relaxed.cif,-0.24462208,Tm6ScCo3_gen_output3_spg_8_8_struct_000066_spg8,3.1,1.8138357147217055
CrystalFormer-alex20,formula_TlCoO3_gen_output0_spg_7_7_struct_000029_spg7_relaxed.cif,0.9965701,-6.871322174570516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlCoO3_gen_output0_spg_7_7_struct_000029_spg7_relaxed.cif,-0.7116568,TlCoO3_gen_output0_spg_7_7_struct_000029_spg7,2.2,1.469693845669907
CrystalFormer-alex20,formula_V(OF2)2_gen_output0_spg_9_9_struct_000057_spg9_relaxed.cif,1.000082,-1.832089714000864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_V(OF2)2_gen_output0_spg_9_9_struct_000057_spg9_relaxed.cif,-2.1859226,V(OF2)2_gen_output0_spg_9_9_struct_000057_spg9,1.4285714285714286,0.4948716593053936
CrystalFormer-alex20,formula_TmCu3O4_gen_output0_spg_223_223_struct_000017_spg223_relaxed.cif,-0.0002842918,-2.364609127844511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCu3O4_gen_output0_spg_223_223_struct_000017_spg223_relaxed.cif,-1.8172752,TmCu3O4_gen_output0_spg_223_223_struct_000017_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_VBHO_gen_output0_spg_67_67_struct_000010_spg67_relaxed.cif,0.4995533,-57.61932247265963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VBHO_gen_output0_spg_67_67_struct_000010_spg67_relaxed.cif,-0.5278476,VBHO_gen_output0_spg_67_67_struct_000010_spg67,2.5,0.8660254037844386
CrystalFormer-alex20,formula_Tm5AuSe4_gen_output0_spg_87_87_struct_000030_spg87_relaxed.cif,0.00011975318,-1.2753760305220714e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5AuSe4_gen_output0_spg_87_87_struct_000030_spg87_relaxed.cif,-1.6743652,Tm5AuSe4_gen_output0_spg_87_87_struct_000030_spg87,6.0,0.0
CrystalFormer-alex20,formula_Tm3TlCo_gen_output0_spg_59_59_struct_000019_spg59_relaxed.cif,-0.00077332556,-0.703558437213674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3TlCo_gen_output0_spg_59_59_struct_000019_spg59_relaxed.cif,-0.30529138,Tm3TlCo_gen_output0_spg_59_59_struct_000019_spg59,3.2,1.5999999999999999
CrystalFormer-alex20,formula_Tm4InCu3_gen_output0_spg_25_25_struct_000022_spg25_relaxed.cif,-0.00026859716,-0.3561731009752696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4InCu3_gen_output0_spg_25_25_struct_000022_spg25_relaxed.cif,-0.32729805,Tm4InCu3_gen_output0_spg_25_25_struct_000022_spg25,6.25,2.165063509461097
CrystalFormer-alex20,formula_Tm(CoSi)2_gen_output1_spg_107_107_struct_000092_spg107_relaxed.cif,0.0005969368,-0.6835449060941288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm(CoSi)2_gen_output1_spg_107_107_struct_000092_spg107_relaxed.cif,-0.7713587,Tm(CoSi)2_gen_output1_spg_107_107_struct_000092_spg107,5.2,1.9390719429665315
CrystalFormer-alex20,formula_Tm6AgRh5_gen_output1_spg_65_65_struct_000008_spg65_relaxed.cif,-0.00014746934,4.1809112572221416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm6AgRh5_gen_output1_spg_65_65_struct_000008_spg65_relaxed.cif,-0.8722899,Tm6AgRh5_gen_output1_spg_65_65_struct_000008_spg65,8.0,0.0
CrystalFormer-alex20,formula_TlSnHg_gen_output3_spg_156_156_struct_000074_spg156_relaxed.cif,-0.00046258792,-0.3026118584125462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlSnHg_gen_output3_spg_156_156_struct_000074_spg156_relaxed.cif,0.028251141,TlSnHg_gen_output3_spg_156_156_struct_000074_spg156,12.0,0.0
CrystalFormer-alex20,formula_TmSc2_gen_output0_spg_227_227_struct_000047_spg227_relaxed.cif,-0.0010374896,-1.9274261215891384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmSc2_gen_output0_spg_227_227_struct_000047_spg227_relaxed.cif,0.012437642,TmSc2_gen_output0_spg_227_227_struct_000047_spg227,9.333333333333334,4.714045207910316
CrystalFormer-alex20,formula_TmTe2Au_gen_output0_spg_113_113_struct_000065_spg113_relaxed.cif,0.9989017,-0.3246950296503488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmTe2Au_gen_output0_spg_113_113_struct_000065_spg113_relaxed.cif,-0.9467943,TmTe2Au_gen_output0_spg_113_113_struct_000065_spg113,4.0,0.0
CrystalFormer-alex20,formula_Tm4Mg5_gen_output0_spg_193_193_struct_000044_spg193_relaxed.cif,-0.00043395534,-1.0073283785703373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4Mg5_gen_output0_spg_193_193_struct_000044_spg193_relaxed.cif,0.00610736,Tm4Mg5_gen_output0_spg_193_193_struct_000044_spg193,6.666666666666667,1.247219128924647
CrystalFormer-alex20,formula_TmBIrN_gen_output2_spg_129_129_struct_000008_spg129_relaxed.cif,0.0005837828,-1.4154381602861657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmBIrN_gen_output2_spg_129_129_struct_000008_spg129_relaxed.cif,-1.2545342,TmBIrN_gen_output2_spg_129_129_struct_000008_spg129,1.75,1.299038105676658
CrystalFormer-alex20,formula_Tm3Cu2_gen_output0_spg_83_83_struct_000004_spg83_relaxed.cif,-0.00061391667,2.20717773013744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3Cu2_gen_output0_spg_83_83_struct_000004_spg83_relaxed.cif,-0.16757414,Tm3Cu2_gen_output0_spg_83_83_struct_000004_spg83,8.4,2.9393876913398134
CrystalFormer-alex20,formula_TmCuSe2_gen_output0_spg_33_33_struct_000030_spg33_relaxed.cif,1.001957,-0.1555059831532085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCuSe2_gen_output0_spg_33_33_struct_000030_spg33_relaxed.cif,-1.2001655,TmCuSe2_gen_output0_spg_33_33_struct_000030_spg33,3.0,1.8708286933869707
CrystalFormer-alex20,formula_Tm2Al3Zn4Hg_gen_output0_spg_115_115_struct_000254_spg115_relaxed.cif,-0.00051286817,-8.687137324489116e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm2Al3Zn4Hg_gen_output0_spg_115_115_struct_000254_spg115_relaxed.cif,-0.33121192,Tm2Al3Zn4Hg_gen_output0_spg_115_115_struct_000254_spg115,6.0,3.7416573867739413
CrystalFormer-alex20,formula_Tm5ScIn3_gen_output0_spg_193_193_struct_000003_spg193_relaxed.cif,-6.2681735e-05,-4.3621471241162514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5ScIn3_gen_output0_spg_193_193_struct_000003_spg193_relaxed.cif,-0.33391154,Tm5ScIn3_gen_output0_spg_193_193_struct_000003_spg193,8.0,4.242640687119285
CrystalFormer-alex20,formula_TmCu2PbO6_gen_output2_spg_15_15_struct_000048_spg15_relaxed.cif,-0.0011553168,-0.6345108557983892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmCu2PbO6_gen_output2_spg_15_15_struct_000048_spg15_relaxed.cif,-1.7908711,TmCu2PbO6_gen_output2_spg_15_15_struct_000048_spg15,2.8,1.9390719429665317
CrystalFormer-alex20,formula_TmNp(SiO4)2_gen_output0_spg_119_119_struct_000001_spg119_relaxed.cif,1.0002786,-0.0543229665041119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmNp(SiO4)2_gen_output0_spg_119_119_struct_000001_spg119_relaxed.cif,-3.5128632,TmNp(SiO4)2_gen_output0_spg_119_119_struct_000001_spg119,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_Tm3MgSc3_gen_output0_spg_176_176_struct_000021_spg176_relaxed.cif,-0.0006490983,-1.010796188653849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm3MgSc3_gen_output0_spg_176_176_struct_000021_spg176_relaxed.cif,0.024294317,Tm3MgSc3_gen_output0_spg_176_176_struct_000021_spg176,12.0,0.0
CrystalFormer-alex20,formula_TlHg7Au8_gen_output2_spg_38_38_struct_000099_spg38_relaxed.cif,-6.0014427e-06,-0.3558532104471246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TlHg7Au8_gen_output2_spg_38_38_struct_000099_spg38_relaxed.cif,0.017586574,TlHg7Au8_gen_output2_spg_38_38_struct_000099_spg38,6.125,1.165922381636102
CrystalFormer-alex20,formula_TmRhPb_gen_output0_spg_11_11_struct_000268_spg11_relaxed.cif,-0.0007125251,-0.0320007565319526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_TmRhPb_gen_output0_spg_11_11_struct_000268_spg11_relaxed.cif,-0.64737374,TmRhPb_gen_output0_spg_11_11_struct_000268_spg11,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_U3PaFe_gen_output0_spg_31_31_struct_000076_spg31_relaxed.cif,0.0012760274,-0.4938614470639203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U3PaFe_gen_output0_spg_31_31_struct_000076_spg31_relaxed.cif,-0.043518946,U3PaFe_gen_output0_spg_31_31_struct_000076_spg31,1.8,0.7483314773547883
CrystalFormer-alex20,formula_VCuPt4_gen_output1_spg_25_25_struct_000077_spg25_relaxed.cif,-0.0015741587,-3.234852724733706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VCuPt4_gen_output1_spg_25_25_struct_000077_spg25_relaxed.cif,-0.2857426,VCuPt4_gen_output1_spg_25_25_struct_000077_spg25,7.0,2.0
CrystalFormer-alex20,formula_Tm4ScBi4_gen_output0_spg_58_58_struct_000045_spg58_relaxed.cif,-0.0008806847,-1.3773224137751534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm4ScBi4_gen_output0_spg_58_58_struct_000045_spg58_relaxed.cif,-0.6781143,Tm4ScBi4_gen_output0_spg_58_58_struct_000045_spg58,5.333333333333333,0.6666666666666666
CrystalFormer-alex20,formula_Tm5(CdIr)2_gen_output0_spg_64_64_struct_000016_spg64_relaxed.cif,-0.0005468875,-0.373577191284549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_Tm5(CdIr)2_gen_output0_spg_64_64_struct_000016_spg64_relaxed.cif,-0.6543916,Tm5(CdIr)2_gen_output0_spg_64_64_struct_000016_spg64,5.333333333333333,2.4944382578492945
CrystalFormer-alex20,formula_VCoAs_gen_output0_spg_129_129_struct_000064_spg129_relaxed.cif,-0.00042224303,-9.30607387720153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_VCoAs_gen_output0_spg_129_129_struct_000064_spg129_relaxed.cif,-0.44921863,VCoAs_gen_output0_spg_129_129_struct_000064_spg129,7.333333333333333,1.699673171197595
CrystalFormer-alex20,formula_U4AlIn12_gen_output0_spg_229_229_struct_000089_spg229_relaxed.cif,-0.00055213645,-2.758517397186599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_U4AlIn12_gen_output0_spg_229_229_struct_000089_spg229_relaxed.cif,-0.016973883,U4AlIn12_gen_output0_spg_229_229_struct_000089_spg229,7.764705882352941,5.185153146126827
CrystalFormer-alex20,formula_UPa4PdPt7Rh_gen_output3_spg_8_8_struct_000091_spg8_relaxed.cif,-0.00017051026,-1.2232356211697066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu7_part1/formula_UPa4PdPt7Rh_gen_output3_spg_8_8_struct_000091_spg8_relaxed.cif,-0.9098433,UPa4PdPt7Rh_gen_output3_spg_8_8_struct_000091_spg8,5.357142857142857,2.223483202324769
CrystalFormer-alex20,formula_KRb4Co3F12_gen_output0_spg_229_229_struct_000030_spg229_relaxed.cif,0.99571526,-3.071495565276475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb4Co3F12_gen_output0_spg_229_229_struct_000030_spg229_relaxed.cif,-2.6814754,KRb4Co3F12_gen_output0_spg_229_229_struct_000030_spg229,3.9,4.182104733265296
CrystalFormer-alex20,formula_KU2O2_gen_output11_spg_12_12_struct_000078_spg12_relaxed.cif,-0.001243338,-1.0361166264308297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KU2O2_gen_output11_spg_12_12_struct_000078_spg12_relaxed.cif,-1.945336,KU2O2_gen_output11_spg_12_12_struct_000078_spg12,2.0,0.0
CrystalFormer-alex20,formula_KCrTe_gen_output0_spg_74_74_struct_000093_spg74_relaxed.cif,-0.0006379038,-0.097150337737925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCrTe_gen_output0_spg_74_74_struct_000093_spg74_relaxed.cif,-0.20295922,KCrTe_gen_output0_spg_74_74_struct_000093_spg74,2.0,0.0
CrystalFormer-alex20,formula_KS2_gen_output0_spg_4_4_struct_000004_spg4_relaxed.cif,0.9990481,-0.05337928459916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KS2_gen_output0_spg_4_4_struct_000004_spg4_relaxed.cif,-1.0379637,KS2_gen_output0_spg_4_4_struct_000004_spg4,3.3333333333333335,3.299831645537221
CrystalFormer-alex20,formula_La2Rh_gen_output0_spg_58_58_struct_000038_spg58_relaxed.cif,-0.0009455383,-7.049707425855375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Rh_gen_output0_spg_58_58_struct_000038_spg58_relaxed.cif,-0.6117933,La2Rh_gen_output0_spg_58_58_struct_000038_spg58,4.0,1.4142135623730951
CrystalFormer-alex20,formula_KI4_gen_output0_spg_155_155_struct_000094_spg155_relaxed.cif,0.9957136,-0.0728307535065301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KI4_gen_output0_spg_155_155_struct_000094_spg155_relaxed.cif,-0.9267043,KI4_gen_output0_spg_155_155_struct_000094_spg155,1.8,0.9797958971132713
CrystalFormer-alex20,formula_KCr2F6_gen_output1_spg_227_227_struct_000059_spg227_relaxed.cif,1.0011414,-1.1469323685391328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCr2F6_gen_output1_spg_227_227_struct_000059_spg227_relaxed.cif,-3.0308077,KCr2F6_gen_output1_spg_227_227_struct_000059_spg227,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_La2TbPmSm2_gen_output0_spg_26_26_struct_000048_spg26_relaxed.cif,-0.00095334277,-0.0381516167622106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2TbPmSm2_gen_output0_spg_26_26_struct_000048_spg26_relaxed.cif,0.032444477,La2TbPmSm2_gen_output0_spg_26_26_struct_000048_spg26,7.5,2.140872096444188
CrystalFormer-alex20,formula_KNa2WSe4_gen_output1_spg_121_121_struct_000019_spg121_relaxed.cif,0.9993063,-1.7240225949797674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2WSe4_gen_output1_spg_121_121_struct_000019_spg121_relaxed.cif,-1.0440884,KNa2WSe4_gen_output1_spg_121_121_struct_000019_spg121,3.0,2.345207879911715
CrystalFormer-alex20,formula_KMnBO5_gen_output0_spg_7_7_struct_000084_spg7_relaxed.cif,0.99915457,-0.3995368977176662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KMnBO5_gen_output0_spg_7_7_struct_000084_spg7_relaxed.cif,-1.7151258,KMnBO5_gen_output0_spg_7_7_struct_000084_spg7,1.875,1.2686114456365274
CrystalFormer-alex20,formula_KSr2LiF6_gen_output0_spg_14_14_struct_000154_spg14_relaxed.cif,0.99873936,-1.5740090923621266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSr2LiF6_gen_output0_spg_14_14_struct_000154_spg14_relaxed.cif,-3.7203918,KSr2LiF6_gen_output0_spg_14_14_struct_000154_spg14,3.2,2.08806130178211
CrystalFormer-alex20,formula_KTb(MoO4)2_gen_output5_spg_164_164_struct_000015_spg164_relaxed.cif,0.99983144,-0.425766871238786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTb(MoO4)2_gen_output5_spg_164_164_struct_000015_spg164_relaxed.cif,-2.5542004,KTb(MoO4)2_gen_output5_spg_164_164_struct_000015_spg164,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_La2AlIn2Rh5_gen_output0_spg_127_127_struct_000135_spg127_relaxed.cif,-0.0003469512,-1.1160497391607964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2AlIn2Rh5_gen_output0_spg_127_127_struct_000135_spg127_relaxed.cif,-0.70531964,La2AlIn2Rh5_gen_output0_spg_127_127_struct_000135_spg127,6.2,0.9797958971132711
CrystalFormer-alex20,formula_KLiPb6_gen_output4_spg_123_123_struct_000094_spg123_relaxed.cif,-0.00016802177,3.5665895842022184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiPb6_gen_output4_spg_123_123_struct_000094_spg123_relaxed.cif,-0.112885326,KLiPb6_gen_output4_spg_123_123_struct_000094_spg123,9.5,1.9364916731037085
CrystalFormer-alex20,formula_La2NpO6_gen_output4_spg_71_71_struct_000046_spg71_relaxed.cif,0.99823976,-2.7559877438070326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2NpO6_gen_output4_spg_71_71_struct_000046_spg71_relaxed.cif,-3.664713,La2NpO6_gen_output4_spg_71_71_struct_000046_spg71,3.7777777777777777,2.779999111821512
CrystalFormer-alex20,formula_KLi(VCl4)2_gen_output0_spg_148_148_struct_000018_spg148_relaxed.cif,0.9967612,-1.0623978570610515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi(VCl4)2_gen_output0_spg_148_148_struct_000018_spg148_relaxed.cif,-1.8740433,KLi(VCl4)2_gen_output0_spg_148_148_struct_000018_spg148,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_KTl(MoO4)2_gen_output1_spg_82_82_struct_000061_spg82_relaxed.cif,0.99987507,-2.558487379136297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTl(MoO4)2_gen_output1_spg_82_82_struct_000061_spg82_relaxed.cif,-1.9055516,KTl(MoO4)2_gen_output1_spg_82_82_struct_000061_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_La2CdGa6_gen_output11_spg_12_12_struct_000065_spg12_relaxed.cif,-0.00025593862,-2.7126727123063343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2CdGa6_gen_output11_spg_12_12_struct_000065_spg12_relaxed.cif,-0.5202813,La2CdGa6_gen_output11_spg_12_12_struct_000065_spg12,6.666666666666667,2.8674417556808756
CrystalFormer-alex20,formula_KLiZn2H2O_gen_output0_spg_9_9_struct_000072_spg9_relaxed.cif,0.9981804,-0.0096124329875212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiZn2H2O_gen_output0_spg_9_9_struct_000072_spg9_relaxed.cif,-0.76574934,KLiZn2H2O_gen_output0_spg_9_9_struct_000072_spg9,1.7142857142857142,0.8806305718527111
CrystalFormer-alex20,formula_KGa2HgCl8_gen_output1_spg_148_148_struct_000020_spg148_relaxed.cif,0.99802077,-1.3567396540328285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KGa2HgCl8_gen_output1_spg_148_148_struct_000020_spg148_relaxed.cif,-1.5462209,KGa2HgCl8_gen_output1_spg_148_148_struct_000020_spg148,2.5,2.327373340628157
CrystalFormer-alex20,formula_KOsSe4_gen_output0_spg_4_4_struct_000069_spg4_relaxed.cif,0.9997072,-0.0516340404664276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KOsSe4_gen_output0_spg_4_4_struct_000069_spg4_relaxed.cif,-0.62988085,KOsSe4_gen_output0_spg_4_4_struct_000069_spg4,2.5,1.5
CrystalFormer-alex20,formula_KCrTe3_gen_output0_spg_167_167_struct_000159_spg167_relaxed.cif,0.0063237064,-1.2234448818218335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCrTe3_gen_output0_spg_167_167_struct_000159_spg167_relaxed.cif,-0.634137,KCrTe3_gen_output0_spg_167_167_struct_000159_spg167,4.2,2.85657137141714
CrystalFormer-alex20,formula_KRb2F5_gen_output0_spg_5_5_struct_000064_spg5_relaxed.cif,0.99838793,-0.0911784960712129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2F5_gen_output0_spg_5_5_struct_000064_spg5_relaxed.cif,-2.1657481,KRb2F5_gen_output0_spg_5_5_struct_000064_spg5,3.5,1.8027756377319946
CrystalFormer-alex20,formula_KTlVCl6_gen_output0_spg_143_143_struct_000023_spg143_relaxed.cif,0.0028501078,-0.0919463545174337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTlVCl6_gen_output0_spg_143_143_struct_000023_spg143_relaxed.cif,-1.7579728,KTlVCl6_gen_output0_spg_143_143_struct_000023_spg143,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_KRbH2_gen_output0_spg_19_19_struct_000044_spg19_relaxed.cif,0.9963733,-7.695383670765054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbH2_gen_output0_spg_19_19_struct_000044_spg19_relaxed.cif,-0.29745153,KRbH2_gen_output0_spg_19_19_struct_000044_spg19,6.0,0.0
CrystalFormer-alex20,formula_KVMoO4_gen_output1_spg_74_74_struct_000029_spg74_relaxed.cif,0.9993917,-9.29823265349958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVMoO4_gen_output1_spg_74_74_struct_000029_spg74_relaxed.cif,-2.096373,KVMoO4_gen_output1_spg_74_74_struct_000029_spg74,4.0,1.3093073414159542
CrystalFormer-alex20,formula_KYbTe_gen_output0_spg_39_39_struct_000005_spg39_relaxed.cif,0.00060701,-0.037136830668182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYbTe_gen_output0_spg_39_39_struct_000005_spg39_relaxed.cif,-1.3360301,KYbTe_gen_output0_spg_39_39_struct_000005_spg39,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_La2TbV_gen_output9_spg_62_62_struct_000040_spg62_relaxed.cif,-0.0014838651,-0.4781021428682738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2TbV_gen_output9_spg_62_62_struct_000040_spg62_relaxed.cif,0.17493576,La2TbV_gen_output9_spg_62_62_struct_000040_spg62,3.25,1.6393596310755
CrystalFormer-alex20,formula_KRb2VBr6_gen_output59_spg_225_225_struct_000012_spg225_relaxed.cif,-0.0023740605,-0.904963511751607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2VBr6_gen_output59_spg_225_225_struct_000012_spg225_relaxed.cif,-1.6995395,KRb2VBr6_gen_output59_spg_225_225_struct_000012_spg225,4.2,4.354308211415448
CrystalFormer-alex20,formula_La2MgScO5_gen_output2_spg_36_36_struct_000022_spg36_relaxed.cif,0.9995277,-0.0597510651495525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2MgScO5_gen_output2_spg_36_36_struct_000022_spg36_relaxed.cif,-3.5712252,La2MgScO5_gen_output2_spg_36_36_struct_000022_spg36,3.3333333333333335,1.2472191289246473
CrystalFormer-alex20,formula_KVTeO5_gen_output1_spg_15_15_struct_000059_spg15_relaxed.cif,1.0004381,-6.529400646495574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVTeO5_gen_output1_spg_15_15_struct_000059_spg15_relaxed.cif,-2.0429943,KVTeO5_gen_output1_spg_15_15_struct_000059_spg15,2.0,1.8027756377319946
CrystalFormer-alex20,formula_KRb(TlI3)2_gen_output0_spg_146_146_struct_000157_spg146_relaxed.cif,0.99656415,-0.0307582402382819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb(TlI3)2_gen_output0_spg_146_146_struct_000157_spg146_relaxed.cif,-1.0003966,KRb(TlI3)2_gen_output0_spg_146_146_struct_000157_spg146,3.6,1.9595917942265426
CrystalFormer-alex20,formula_KLi2TbI6_gen_output0_spg_146_146_struct_000148_spg146_relaxed.cif,0.9971988,-0.5115873480183426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi2TbI6_gen_output0_spg_146_146_struct_000148_spg146_relaxed.cif,-1.409784,KLi2TbI6_gen_output0_spg_146_146_struct_000148_spg146,3.9,1.3747727084867523
CrystalFormer-alex20,formula_KCePaS4_gen_output1_spg_74_74_struct_000006_spg74_relaxed.cif,0.9990288,-1.482428645736884e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCePaS4_gen_output1_spg_74_74_struct_000006_spg74_relaxed.cif,-2.0749464,KCePaS4_gen_output1_spg_74_74_struct_000006_spg74,4.0,1.3093073414159542
CrystalFormer-alex20,formula_KIrPbO2_gen_output0_spg_70_70_struct_000099_spg70_relaxed.cif,0.00085003674,-2.822559142496888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KIrPbO2_gen_output0_spg_70_70_struct_000099_spg70_relaxed.cif,-1.0729983,KIrPbO2_gen_output0_spg_70_70_struct_000099_spg70,2.4,0.8000000000000002
CrystalFormer-alex20,formula_La(GaTc2)2_gen_output3_spg_65_65_struct_000043_spg65_relaxed.cif,-0.00044188648,-7.819057187827023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(GaTc2)2_gen_output3_spg_65_65_struct_000043_spg65_relaxed.cif,-0.33303457,La(GaTc2)2_gen_output3_spg_65_65_struct_000043_spg65,6.571428571428571,2.258769757263128
CrystalFormer-alex20,formula_La2Ga3Ru_gen_output0_spg_194_194_struct_000001_spg194_relaxed.cif,-1.9207597e-05,-1.2615668105374013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Ga3Ru_gen_output0_spg_194_194_struct_000001_spg194_relaxed.cif,-0.60787714,La2Ga3Ru_gen_output0_spg_194_194_struct_000001_spg194,9.0,4.242640687119285
CrystalFormer-alex20,formula_KGaFeAgBr5_gen_output0_spg_9_9_struct_000087_spg9_relaxed.cif,0.003967542,-0.0082875506417264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KGaFeAgBr5_gen_output0_spg_9_9_struct_000087_spg9_relaxed.cif,-1.0295252,KGaFeAgBr5_gen_output0_spg_9_9_struct_000087_spg9,2.6666666666666665,1.7638342073763937
CrystalFormer-alex20,formula_KRb15_gen_output5_spg_38_38_struct_000017_spg38_relaxed.cif,-0.0044342726,-0.0451672235615759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb15_gen_output5_spg_38_38_struct_000017_spg38_relaxed.cif,0.003893271,KRb15_gen_output5_spg_38_38_struct_000017_spg38,6.875,1.899835519196333
CrystalFormer-alex20,formula_KMoO2_gen_output0_spg_152_152_struct_000047_spg152_relaxed.cif,1.0000328,-0.7808646224939689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KMoO2_gen_output0_spg_152_152_struct_000047_spg152_relaxed.cif,-1.7075398,KMoO2_gen_output0_spg_152_152_struct_000047_spg152,2.5,0.8660254037844386
CrystalFormer-alex20,formula_La13Sc2_gen_output8_spg_2_2_struct_000007_spg2_relaxed.cif,-0.0010872148,-0.094864827798987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La13Sc2_gen_output8_spg_2_2_struct_000007_spg2_relaxed.cif,0.042433336,La13Sc2_gen_output8_spg_2_2_struct_000007_spg2,7.466666666666667,4.364503280888775
CrystalFormer-alex20,formula_KVN2_gen_output1_spg_122_122_struct_000048_spg122_relaxed.cif,0.99859214,-1.2948082594175625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVN2_gen_output1_spg_122_122_struct_000048_spg122_relaxed.cif,-0.9046216,KVN2_gen_output1_spg_122_122_struct_000048_spg122,3.0,1.0
CrystalFormer-alex20,formula_La2Pm2Sc3_gen_output0_spg_66_66_struct_000005_spg66_relaxed.cif,-0.001773119,-1.384860649029672e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Pm2Sc3_gen_output0_spg_66_66_struct_000005_spg66_relaxed.cif,0.040352598,La2Pm2Sc3_gen_output0_spg_66_66_struct_000005_spg66,7.714285714285714,1.2777531299998799
CrystalFormer-alex20,formula_KHgI4_gen_output0_spg_4_4_struct_000074_spg4_relaxed.cif,0.99703085,-0.3202708389228335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KHgI4_gen_output0_spg_4_4_struct_000074_spg4_relaxed.cif,-0.43700522,KHgI4_gen_output0_spg_4_4_struct_000074_spg4,1.5,0.7637626158259734
CrystalFormer-alex20,formula_KF_gen_output0_spg_136_136_struct_000092_spg136_relaxed.cif,0.99782,-1.003277235550248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KF_gen_output0_spg_136_136_struct_000092_spg136_relaxed.cif,-2.7570555,KF_gen_output0_spg_136_136_struct_000092_spg136,5.0,0.0
CrystalFormer-alex20,formula_KLi2GeC_gen_output8_spg_63_63_struct_000062_spg63_relaxed.cif,0.00086323917,-1.89424662151684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi2GeC_gen_output8_spg_63_63_struct_000062_spg63_relaxed.cif,0.2588676,KLi2GeC_gen_output8_spg_63_63_struct_000062_spg63,2.8,1.9390719429665317
CrystalFormer-alex20,formula_La(NpSe2)3_gen_output0_spg_11_11_struct_000101_spg11_relaxed.cif,0.00020566583,-8.9857989919225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(NpSe2)3_gen_output0_spg_11_11_struct_000101_spg11_relaxed.cif,-1.692192,La(NpSe2)3_gen_output0_spg_11_11_struct_000101_spg11,5.1,1.5779733838059498
CrystalFormer-alex20,formula_KRb2YCl6_gen_output0_spg_14_14_struct_000102_spg14_relaxed.cif,1.0005151,-9.150638980090257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2YCl6_gen_output0_spg_14_14_struct_000102_spg14_relaxed.cif,-2.5111692,KRb2YCl6_gen_output0_spg_14_14_struct_000102_spg14,3.0,2.449489742783178
CrystalFormer-alex20,formula_KRb(BCl4)2_gen_output0_spg_147_147_struct_000024_spg147_relaxed.cif,0.9986656,-2.317837691772793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb(BCl4)2_gen_output0_spg_147_147_struct_000024_spg147_relaxed.cif,-1.7600493,KRb(BCl4)2_gen_output0_spg_147_147_struct_000024_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_La(Nd3In)2_gen_output1_spg_187_187_struct_000035_spg187_relaxed.cif,0.00033922493,-0.923083460080096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(Nd3In)2_gen_output1_spg_187_187_struct_000035_spg187_relaxed.cif,-0.2076874,La(Nd3In)2_gen_output1_spg_187_187_struct_000035_spg187,8.0,3.4641016151377544
CrystalFormer-alex20,formula_KRbRhF7_gen_output1_spg_4_4_struct_000087_spg4_relaxed.cif,-0.0039572977,-1.1894256738066118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbRhF7_gen_output1_spg_4_4_struct_000087_spg4_relaxed.cif,-2.2829227,KRbRhF7_gen_output1_spg_4_4_struct_000087_spg4,2.5,2.1095023109728985
CrystalFormer-alex20,formula_KURuO7_gen_output1_spg_1_1_struct_000036_spg1_relaxed.cif,0.9983684,-0.2002687083525717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KURuO7_gen_output1_spg_1_1_struct_000036_spg1_relaxed.cif,-2.1654475,KURuO7_gen_output1_spg_1_1_struct_000036_spg1,2.0,1.61245154965971
CrystalFormer-alex20,formula_KRb2TcO4_gen_output0_spg_82_82_struct_000075_spg82_relaxed.cif,0.9993701,-1.014901997914054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2TcO4_gen_output0_spg_82_82_struct_000075_spg82_relaxed.cif,-1.9148387,KRb2TcO4_gen_output0_spg_82_82_struct_000075_spg82,2.5,1.5
CrystalFormer-alex20,formula_KNa3PaV_gen_output2_spg_36_36_struct_000046_spg36_relaxed.cif,-0.0018133894,-4.776309504365402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa3PaV_gen_output2_spg_36_36_struct_000046_spg36_relaxed.cif,0.5345199,KNa3PaV_gen_output2_spg_36_36_struct_000046_spg36,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KRbNaV_gen_output3_spg_216_216_struct_000095_spg216_relaxed.cif,-0.0028506815,-2.009812168222908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbNaV_gen_output3_spg_216_216_struct_000095_spg216_relaxed.cif,0.9519923,KRbNaV_gen_output3_spg_216_216_struct_000095_spg216,8.0,0.0
CrystalFormer-alex20,formula_KCo(SeO4)2_gen_output0_spg_150_150_struct_000045_spg150_relaxed.cif,0.99965405,-2.060907770064712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCo(SeO4)2_gen_output0_spg_150_150_struct_000045_spg150_relaxed.cif,-1.3660909,KCo(SeO4)2_gen_output0_spg_150_150_struct_000045_spg150,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_La2Si_gen_output0_spg_205_205_struct_000018_spg205_relaxed.cif,-2.3845583e-05,-0.4435078160595104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Si_gen_output0_spg_205_205_struct_000018_spg205_relaxed.cif,-0.60643363,La2Si_gen_output0_spg_205_205_struct_000018_spg205,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_KRbNaBr5_gen_output5_spg_8_8_struct_000064_spg8_relaxed.cif,0.9996941,-1.003757081765991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbNaBr5_gen_output5_spg_8_8_struct_000064_spg8_relaxed.cif,-1.5837142,KRbNaBr5_gen_output5_spg_8_8_struct_000064_spg8,3.125,1.2686114456365274
CrystalFormer-alex20,formula_KPd_gen_output0_spg_59_59_struct_000040_spg59_relaxed.cif,-0.0012780279,-0.5346038946141473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPd_gen_output0_spg_59_59_struct_000040_spg59_relaxed.cif,0.025030583,KPd_gen_output0_spg_59_59_struct_000040_spg59,5.0,2.160246899469287
CrystalFormer-alex20,formula_KLi2As2O7_gen_output0_spg_155_155_struct_000159_spg155_relaxed.cif,1.002841,-3.0572448486178767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi2As2O7_gen_output0_spg_155_155_struct_000159_spg155_relaxed.cif,-2.0276046,KLi2As2O7_gen_output0_spg_155_155_struct_000159_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_KRb3F7_gen_output0_spg_174_174_struct_000005_spg174_relaxed.cif,0.99928355,-0.949250025927725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb3F7_gen_output0_spg_174_174_struct_000005_spg174_relaxed.cif,-2.2334948,KRb3F7_gen_output0_spg_174_174_struct_000005_spg174,1.6363636363636365,1.4937887931959075
CrystalFormer-alex20,formula_KVAs_gen_output3_spg_187_187_struct_000094_spg187_relaxed.cif,-0.0016384833,2.6258322531563152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVAs_gen_output3_spg_187_187_struct_000094_spg187_relaxed.cif,-0.14527605,KVAs_gen_output3_spg_187_187_struct_000094_spg187,6.0,4.242640687119285
CrystalFormer-alex20,formula_La2Nd2YHo_gen_output0_spg_26_26_struct_000042_spg26_relaxed.cif,-0.0002732575,-0.2464848916777894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Nd2YHo_gen_output0_spg_26_26_struct_000042_spg26_relaxed.cif,0.0359893,La2Nd2YHo_gen_output0_spg_26_26_struct_000042_spg26,6.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_La2SiRh2_gen_output0_spg_180_180_struct_000049_spg180_relaxed.cif,3.6545098e-05,-2.24273138807272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2SiRh2_gen_output0_spg_180_180_struct_000049_spg180_relaxed.cif,-0.2990659,La2SiRh2_gen_output0_spg_180_180_struct_000049_spg180,4.4,2.2449944320643653
CrystalFormer-alex20,formula_KRb6Ge(AsSe)4_gen_output0_spg_81_81_struct_000004_spg81_relaxed.cif,0.9969903,-0.8056222496363413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb6Ge(AsSe)4_gen_output0_spg_81_81_struct_000004_spg81_relaxed.cif,-0.8747269,KRb6Ge(AsSe)4_gen_output0_spg_81_81_struct_000004_spg81,2.75,1.299038105676658
CrystalFormer-alex20,formula_KRb2F6_gen_output5_spg_15_15_struct_000087_spg15_relaxed.cif,1.0023183,5.0439963237621844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2F6_gen_output5_spg_15_15_struct_000087_spg15_relaxed.cif,-2.1510608,KRb2F6_gen_output5_spg_15_15_struct_000087_spg15,3.111111111111111,1.9688939051854832
CrystalFormer-alex20,formula_KHgI3_gen_output0_spg_64_64_struct_000093_spg64_relaxed.cif,-0.0008206777,-0.2279475123806426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KHgI3_gen_output0_spg_64_64_struct_000093_spg64_relaxed.cif,-0.47500503,KHgI3_gen_output0_spg_64_64_struct_000093_spg64,2.0,0.0
CrystalFormer-alex20,formula_La12PtAu6_gen_output1_spg_204_204_struct_000044_spg204_relaxed.cif,0.0011269338,-1.5016955872694353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La12PtAu6_gen_output1_spg_204_204_struct_000044_spg204_relaxed.cif,-0.62165046,La12PtAu6_gen_output1_spg_204_204_struct_000044_spg204,3.473684210526316,2.0096719044249243
CrystalFormer-alex20,formula_La(PmSc)3_gen_output0_spg_176_176_struct_000127_spg176_relaxed.cif,-0.000928618,-0.1923143431299885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(PmSc)3_gen_output0_spg_176_176_struct_000127_spg176_relaxed.cif,-0.016587764,La(PmSc)3_gen_output0_spg_176_176_struct_000127_spg176,11.571428571428571,0.49487165930539345
CrystalFormer-alex20,formula_KTbTe_gen_output11_spg_62_62_struct_000065_spg62_relaxed.cif,0.99988496,-5.495069964336439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbTe_gen_output11_spg_62_62_struct_000065_spg62_relaxed.cif,-0.9970895,KTbTe_gen_output11_spg_62_62_struct_000065_spg62,4.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_KRbNaCoO4_gen_output0_spg_82_82_struct_000054_spg82_relaxed.cif,1.0004528,-1.8637279567116043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbNaCoO4_gen_output0_spg_82_82_struct_000054_spg82_relaxed.cif,-1.4903215,KRbNaCoO4_gen_output0_spg_82_82_struct_000054_spg82,2.5,1.5
CrystalFormer-alex20,formula_KRb2Cd_gen_output0_spg_5_5_struct_000044_spg5_relaxed.cif,-0.0036622211,-0.0274721732072413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2Cd_gen_output0_spg_5_5_struct_000044_spg5_relaxed.cif,0.0077734143,KRb2Cd_gen_output0_spg_5_5_struct_000044_spg5,2.5,0.5
CrystalFormer-alex20,formula_KRb3F6_gen_output0_spg_42_42_struct_000055_spg42_relaxed.cif,0.9984876,-2.6640542143634867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb3F6_gen_output0_spg_42_42_struct_000055_spg42_relaxed.cif,-2.3269978,KRb3F6_gen_output0_spg_42_42_struct_000055_spg42,2.8,1.469693845669907
CrystalFormer-alex20,formula_La2CdGa_gen_output8_spg_225_225_struct_000035_spg225_relaxed.cif,-7.569045e-05,-1.266344956613086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2CdGa_gen_output8_spg_225_225_struct_000035_spg225_relaxed.cif,-0.45158818,La2CdGa_gen_output8_spg_225_225_struct_000035_spg225,8.0,0.0
CrystalFormer-alex20,formula_KRb4SbPb_gen_output1_spg_9_9_struct_000020_spg9_relaxed.cif,0.9926317,-0.0058546992731157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb4SbPb_gen_output1_spg_9_9_struct_000020_spg9_relaxed.cif,-0.28696406,KRb4SbPb_gen_output1_spg_9_9_struct_000020_spg9,3.5714285714285716,1.8405855323893037
CrystalFormer-alex20,formula_KRb2As_gen_output5_spg_62_62_struct_000095_spg62_relaxed.cif,0.99519074,-1.2007655072705608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2As_gen_output5_spg_62_62_struct_000095_spg62_relaxed.cif,-0.2654014,KRb2As_gen_output5_spg_62_62_struct_000095_spg62,4.75,2.680951323690902
CrystalFormer-alex20,formula_KPtCl3_gen_output0_spg_161_161_struct_000018_spg161_relaxed.cif,0.0022443421,-0.1136765258969745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPtCl3_gen_output0_spg_161_161_struct_000018_spg161_relaxed.cif,-1.4280878,KPtCl3_gen_output0_spg_161_161_struct_000018_spg161,4.2,2.85657137141714
CrystalFormer-alex20,formula_La2TbPr2Th_gen_output0_spg_72_72_struct_000076_spg72_relaxed.cif,-0.00091763213,-0.6427888858507348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2TbPr2Th_gen_output0_spg_72_72_struct_000076_spg72_relaxed.cif,0.122279584,La2TbPr2Th_gen_output0_spg_72_72_struct_000076_spg72,7.333333333333333,0.4714045207910317
CrystalFormer-alex20,formula_La2Cd15In2_gen_output3_spg_166_166_struct_000069_spg166_relaxed.cif,-0.0017164722,-1.6523215469837177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Cd15In2_gen_output3_spg_166_166_struct_000069_spg166_relaxed.cif,-0.20407572,La2Cd15In2_gen_output3_spg_166_166_struct_000069_spg166,7.473684210526316,1.92950555577088
CrystalFormer-alex20,formula_KLiHfCuCl5_gen_output0_spg_9_9_struct_000073_spg9_relaxed.cif,1.0001245,-0.041795800586357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiHfCuCl5_gen_output0_spg_9_9_struct_000073_spg9_relaxed.cif,-1.9261409,KLiHfCuCl5_gen_output0_spg_9_9_struct_000073_spg9,3.111111111111111,1.6629588385661962
CrystalFormer-alex20,formula_KScTe4_gen_output0_spg_125_125_struct_000017_spg125_relaxed.cif,0.9979501,-0.2724283660292271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KScTe4_gen_output0_spg_125_125_struct_000017_spg125_relaxed.cif,-1.10125,KScTe4_gen_output0_spg_125_125_struct_000017_spg125,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_KLiI2_gen_output0_spg_21_21_struct_000010_spg21_relaxed.cif,0.9972751,-1.0434338010091504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiI2_gen_output0_spg_21_21_struct_000010_spg21_relaxed.cif,-1.2153493,KLiI2_gen_output0_spg_21_21_struct_000010_spg21,3.0,1.0
CrystalFormer-alex20,formula_La2Ga2SiPd2_gen_output0_spg_77_77_struct_000002_spg77_relaxed.cif,0.00010750815,-2.002746536295748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Ga2SiPd2_gen_output0_spg_77_77_struct_000002_spg77_relaxed.cif,-0.7918862,La2Ga2SiPd2_gen_output0_spg_77_77_struct_000002_spg77,4.0,0.7559289460184544
CrystalFormer-alex20,formula_KVAsO2_gen_output1_spg_99_99_struct_000055_spg99_relaxed.cif,-0.0019752234,-8.604198914831144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVAsO2_gen_output1_spg_99_99_struct_000055_spg99_relaxed.cif,-1.2421826,KVAsO2_gen_output1_spg_99_99_struct_000055_spg99,4.2,0.39999999999999997
CrystalFormer-alex20,formula_KNpTlCl6_gen_output0_spg_163_163_struct_000101_spg163_relaxed.cif,1.001134,-7.433827140453746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNpTlCl6_gen_output0_spg_163_163_struct_000101_spg163_relaxed.cif,-2.022948,KNpTlCl6_gen_output0_spg_163_163_struct_000101_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_KRbTe2I_gen_output0_spg_5_5_struct_000088_spg5_relaxed.cif,0.99803877,-0.0520088966298718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbTe2I_gen_output0_spg_5_5_struct_000088_spg5_relaxed.cif,-1.0591747,KRbTe2I_gen_output0_spg_5_5_struct_000088_spg5,3.6,2.2449944320643644
CrystalFormer-alex20,formula_KRb2YMn_gen_output0_spg_3_3_struct_000029_spg3_relaxed.cif,-0.0010732599,-1.2169229805321418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2YMn_gen_output0_spg_3_3_struct_000029_spg3_relaxed.cif,0.49916694,KRb2YMn_gen_output0_spg_3_3_struct_000029_spg3,3.6,2.332380757938121
CrystalFormer-alex20,formula_KRb2CoO4_gen_output0_spg_121_121_struct_000123_spg121_relaxed.cif,1.0002427,-2.076133327731346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2CoO4_gen_output0_spg_121_121_struct_000123_spg121_relaxed.cif,-1.4784292,KRb2CoO4_gen_output0_spg_121_121_struct_000123_spg121,2.5,1.5
CrystalFormer-alex20,formula_KRb6Na_gen_output0_spg_38_38_struct_000076_spg38_relaxed.cif,0.0022108033,-0.2333461455747673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb6Na_gen_output0_spg_38_38_struct_000076_spg38_relaxed.cif,0.08080782,KRb6Na_gen_output0_spg_38_38_struct_000076_spg38,4.0,2.0
CrystalFormer-alex20,formula_KLiBiPb_gen_output7_spg_216_216_struct_000082_spg216_relaxed.cif,-0.00043017045,-1.1330211624770337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiBiPb_gen_output7_spg_216_216_struct_000082_spg216_relaxed.cif,-0.27746478,KLiBiPb_gen_output7_spg_216_216_struct_000082_spg216,8.0,0.0
CrystalFormer-alex20,formula_KRb4Hg2I5_gen_output0_spg_12_12_struct_000193_spg12_relaxed.cif,0.9971342,-0.3860939543860805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb4Hg2I5_gen_output0_spg_12_12_struct_000193_spg12_relaxed.cif,-1.1069263,KRb4Hg2I5_gen_output0_spg_12_12_struct_000193_spg12,2.6666666666666665,0.4714045207910317
CrystalFormer-alex20,formula_La(ScCo)4_gen_output0_spg_86_86_struct_000013_spg86_relaxed.cif,-0.0011403486,-1.3666494654674424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(ScCo)4_gen_output0_spg_86_86_struct_000013_spg86_relaxed.cif,-0.3250777,La(ScCo)4_gen_output0_spg_86_86_struct_000013_spg86,3.5555555555555554,1.4229164972072998
CrystalFormer-alex20,formula_KIrO3_gen_output0_spg_161_161_struct_000072_spg161_relaxed.cif,0.9973873,1.0137163721401957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KIrO3_gen_output0_spg_161_161_struct_000072_spg161_relaxed.cif,-1.5676314,KIrO3_gen_output0_spg_161_161_struct_000072_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_La12CdGa6_gen_output0_spg_204_204_struct_000029_spg204_relaxed.cif,0.00059002265,-6.132778935485816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La12CdGa6_gen_output0_spg_204_204_struct_000029_spg204_relaxed.cif,-0.42020088,La12CdGa6_gen_output0_spg_204_204_struct_000029_spg204,2.8421052631578947,2.345503153174442
CrystalFormer-alex20,formula_KVGa2F6_gen_output0_spg_157_157_struct_000010_spg157_relaxed.cif,0.5612358,-8.681021581248585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVGa2F6_gen_output0_spg_157_157_struct_000010_spg157_relaxed.cif,-2.4363687,KVGa2F6_gen_output0_spg_157_157_struct_000010_spg157,3.2,2.3151673805580453
CrystalFormer-alex20,formula_KMoO3_gen_output0_spg_7_7_struct_000024_spg7_relaxed.cif,0.99739254,-1.553984488334377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KMoO3_gen_output0_spg_7_7_struct_000024_spg7_relaxed.cif,-2.0934913,KMoO3_gen_output0_spg_7_7_struct_000024_spg7,2.0,1.0954451150103321
CrystalFormer-alex20,formula_La2AlIn_gen_output3_spg_123_123_struct_000075_spg123_relaxed.cif,-0.00021712855,-7.405949459409265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2AlIn_gen_output3_spg_123_123_struct_000075_spg123_relaxed.cif,-0.42167577,La2AlIn_gen_output3_spg_123_123_struct_000075_spg123,8.0,0.0
CrystalFormer-alex20,formula_KNa2TlF6_gen_output3_spg_5_5_struct_000046_spg5_relaxed.cif,1.0006365,-1.752653423172002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2TlF6_gen_output3_spg_5_5_struct_000046_spg5_relaxed.cif,-2.7030125,KNa2TlF6_gen_output3_spg_5_5_struct_000046_spg5,3.4,1.4966629547095762
CrystalFormer-alex20,formula_KLiMnAgI6_gen_output6_spg_1_1_struct_000006_spg1_relaxed.cif,0.99847066,-0.0457437577849532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiMnAgI6_gen_output6_spg_1_1_struct_000006_spg1_relaxed.cif,-0.94059134,KLiMnAgI6_gen_output6_spg_1_1_struct_000006_spg1,2.6,1.42828568570857
CrystalFormer-alex20,formula_KFeAgBr6_gen_output4_spg_1_1_struct_000040_spg1_relaxed.cif,0.99603605,-0.1019300279621861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KFeAgBr6_gen_output4_spg_1_1_struct_000040_spg1_relaxed.cif,-1.084692,KFeAgBr6_gen_output4_spg_1_1_struct_000040_spg1,1.7777777777777777,1.227262335243029
CrystalFormer-alex20,formula_KYCuS2_gen_output0_spg_13_13_struct_000154_spg13_relaxed.cif,1.0009087,5.3421357276060105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYCuS2_gen_output0_spg_13_13_struct_000154_spg13_relaxed.cif,-1.6280719,KYCuS2_gen_output0_spg_13_13_struct_000154_spg13,2.8,1.9390719429665317
CrystalFormer-alex20,formula_KPb2Se3_gen_output0_spg_71_71_struct_000075_spg71_relaxed.cif,0.99811614,-1.6885964940886466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPb2Se3_gen_output0_spg_71_71_struct_000075_spg71_relaxed.cif,-0.84707296,KPb2Se3_gen_output0_spg_71_71_struct_000075_spg71,5.333333333333333,0.9428090415820634
CrystalFormer-alex20,formula_KLiZn(CdH)2_gen_output1_spg_9_9_struct_000042_spg9_relaxed.cif,0.99837136,-0.4965798166401908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiZn(CdH)2_gen_output1_spg_9_9_struct_000042_spg9_relaxed.cif,-0.18004212,KLiZn(CdH)2_gen_output1_spg_9_9_struct_000042_spg9,1.7142857142857142,0.6998542122237652
CrystalFormer-alex20,formula_KTbF7_gen_output0_spg_31_31_struct_000082_spg31_relaxed.cif,0.99974525,-5.078517334911628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbF7_gen_output0_spg_31_31_struct_000082_spg31_relaxed.cif,-2.823419,KTbF7_gen_output0_spg_31_31_struct_000082_spg31,3.111111111111111,2.5141574442188355
CrystalFormer-alex20,formula_KMn2VF8_gen_output1_spg_65_65_struct_000078_spg65_relaxed.cif,1.000879,-1.8931459392051715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KMn2VF8_gen_output1_spg_65_65_struct_000078_spg65_relaxed.cif,-3.0352926,KMn2VF8_gen_output1_spg_65_65_struct_000078_spg65,3.1666666666666665,2.034425935955617
CrystalFormer-alex20,formula_KGaCu2(GeAu2)2_gen_output0_spg_6_6_struct_000090_spg6_relaxed.cif,-0.00038870797,-0.7519720668052773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KGaCu2(GeAu2)2_gen_output0_spg_6_6_struct_000090_spg6_relaxed.cif,-0.08801107,KGaCu2(GeAu2)2_gen_output0_spg_6_6_struct_000090_spg6,5.7,2.9
CrystalFormer-alex20,formula_La2In3Sn4_gen_output0_spg_64_64_struct_000062_spg64_relaxed.cif,0.0011724532,-0.3279105747116812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2In3Sn4_gen_output0_spg_64_64_struct_000062_spg64_relaxed.cif,-0.44356224,La2In3Sn4_gen_output0_spg_64_64_struct_000062_spg64,5.777777777777778,1.8121673811444547
CrystalFormer-alex20,formula_KCo2F6_gen_output2_spg_227_227_struct_000055_spg227_relaxed.cif,1.0079864,-1.0998498090161533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCo2F6_gen_output2_spg_227_227_struct_000055_spg227_relaxed.cif,-2.4793775,KCo2F6_gen_output2_spg_227_227_struct_000055_spg227,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KSrYCl6_gen_output0_spg_163_163_struct_000009_spg163_relaxed.cif,1.0017421,-1.4311153138784266e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSrYCl6_gen_output0_spg_163_163_struct_000009_spg163_relaxed.cif,-2.7003553,KSrYCl6_gen_output0_spg_163_163_struct_000009_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KVF4_gen_output1_spg_4_4_struct_000038_spg4_relaxed.cif,1.0005597,-0.0381986381426462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVF4_gen_output1_spg_4_4_struct_000038_spg4_relaxed.cif,-3.20163,KVF4_gen_output1_spg_4_4_struct_000038_spg4,2.8333333333333335,1.9507833184532712
CrystalFormer-alex20,formula_KYMoF6_gen_output0_spg_143_143_struct_000024_spg143_relaxed.cif,1.0013893,-5.778651638809098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYMoF6_gen_output0_spg_143_143_struct_000024_spg143_relaxed.cif,-3.4328938,KYMoF6_gen_output0_spg_143_143_struct_000024_spg143,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KCoF4_gen_output0_spg_88_88_struct_000024_spg88_relaxed.cif,1.0013219,-3.977118553431597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCoF4_gen_output0_spg_88_88_struct_000024_spg88_relaxed.cif,-2.4684908,KCoF4_gen_output0_spg_88_88_struct_000024_spg88,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_KGa2BiSe4_gen_output0_spg_121_121_struct_000069_spg121_relaxed.cif,0.999383,-1.0077500655988516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KGa2BiSe4_gen_output0_spg_121_121_struct_000069_spg121_relaxed.cif,-0.8456826,KGa2BiSe4_gen_output0_spg_121_121_struct_000069_spg121,3.0,1.0
CrystalFormer-alex20,formula_KNaBeVTe4_gen_output0_spg_82_82_struct_000094_spg82_relaxed.cif,0.99749064,-0.4529920423645178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaBeVTe4_gen_output0_spg_82_82_struct_000094_spg82_relaxed.cif,-0.81952727,KNaBeVTe4_gen_output0_spg_82_82_struct_000094_spg82,3.0,1.0
CrystalFormer-alex20,formula_KTlTcF6_gen_output0_spg_163_163_struct_000044_spg163_relaxed.cif,0.015968103,-0.7137664621381203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTlTcF6_gen_output0_spg_163_163_struct_000044_spg163_relaxed.cif,-2.5482185,KTlTcF6_gen_output0_spg_163_163_struct_000044_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_KLiPb_gen_output3_spg_187_187_struct_000089_spg187_relaxed.cif,-0.001529038,-3.3520134383748035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiPb_gen_output3_spg_187_187_struct_000089_spg187_relaxed.cif,-0.088051386,KLiPb_gen_output3_spg_187_187_struct_000089_spg187,8.0,4.242640687119285
CrystalFormer-alex20,formula_KTl2InBi2_gen_output0_spg_26_26_struct_000062_spg26_relaxed.cif,0.9988351,-0.0221439235614734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTl2InBi2_gen_output0_spg_26_26_struct_000062_spg26_relaxed.cif,-0.18734911,KTl2InBi2_gen_output0_spg_26_26_struct_000062_spg26,5.833333333333333,2.7335365778094545
CrystalFormer-alex20,formula_KVF2_gen_output6_spg_123_123_struct_000097_spg123_relaxed.cif,0.99952745,-1.2976111032936206e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVF2_gen_output6_spg_123_123_struct_000097_spg123_relaxed.cif,-2.3419929,KVF2_gen_output6_spg_123_123_struct_000097_spg123,4.0,2.449489742783178
CrystalFormer-alex20,formula_KSm(ReO4)2_gen_output0_spg_147_147_struct_000002_spg147_relaxed.cif,0.99823713,-1.7714263530853418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSm(ReO4)2_gen_output0_spg_147_147_struct_000002_spg147_relaxed.cif,-2.5685916,KSm(ReO4)2_gen_output0_spg_147_147_struct_000002_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_La2PrTm6_gen_output0_spg_191_191_struct_000127_spg191_relaxed.cif,-0.0006401241,-6.662190104801823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2PrTm6_gen_output0_spg_191_191_struct_000127_spg191_relaxed.cif,0.011957899,La2PrTm6_gen_output0_spg_191_191_struct_000127_spg191,8.0,4.242640687119285
CrystalFormer-alex20,formula_KYbI3_gen_output0_spg_173_173_struct_000017_spg173_relaxed.cif,0.9987565,-0.0239325519843672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYbI3_gen_output0_spg_173_173_struct_000017_spg173_relaxed.cif,-1.5860101,KYbI3_gen_output0_spg_173_173_struct_000017_spg173,4.8,0.9797958971132713
CrystalFormer-alex20,formula_KVS2_gen_output0_spg_160_160_struct_000181_spg160_relaxed.cif,-0.00079733133,-1.819095520924428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVS2_gen_output0_spg_160_160_struct_000181_spg160_relaxed.cif,-1.3862159,KVS2_gen_output0_spg_160_160_struct_000181_spg160,4.5,1.5
CrystalFormer-alex20,formula_KTm(InI3)2_gen_output0_spg_146_146_struct_000128_spg146_relaxed.cif,0.99759054,-0.0624265810978259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTm(InI3)2_gen_output0_spg_146_146_struct_000128_spg146_relaxed.cif,-1.2970452,KTm(InI3)2_gen_output0_spg_146_146_struct_000128_spg146,3.0,2.449489742783178
CrystalFormer-alex20,formula_KRbAsIr_gen_output3_spg_129_129_struct_000053_spg129_relaxed.cif,-0.00088411197,-2.628200656028107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbAsIr_gen_output3_spg_129_129_struct_000053_spg129_relaxed.cif,-0.15618032,KRbAsIr_gen_output3_spg_129_129_struct_000053_spg129,5.0,1.7320508075688772
CrystalFormer-alex20,formula_KTiTe3_gen_output0_spg_40_40_struct_000014_spg40_relaxed.cif,-0.00059071183,-1.773222270205993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTiTe3_gen_output0_spg_40_40_struct_000014_spg40_relaxed.cif,-1.0067481,KTiTe3_gen_output0_spg_40_40_struct_000014_spg40,2.0,0.8944271909999159
CrystalFormer-alex20,formula_La2ScGe3Ir4_gen_output1_spg_115_115_struct_000047_spg115_relaxed.cif,-0.00014289096,-0.0360830630930617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2ScGe3Ir4_gen_output1_spg_115_115_struct_000047_spg115_relaxed.cif,-0.87913895,La2ScGe3Ir4_gen_output1_spg_115_115_struct_000047_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_KLiAlIr_gen_output0_spg_70_70_struct_000094_spg70_relaxed.cif,0.9930595,-3.525845336286308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiAlIr_gen_output0_spg_70_70_struct_000094_spg70_relaxed.cif,-0.17175952,KLiAlIr_gen_output0_spg_70_70_struct_000094_spg70,4.0,1.5811388300841898
CrystalFormer-alex20,formula_La14Tl3W_gen_output0_spg_162_162_struct_000054_spg162_relaxed.cif,-0.00026006997,-2.2781556690681453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La14Tl3W_gen_output0_spg_162_162_struct_000054_spg162_relaxed.cif,-0.07070495,La14Tl3W_gen_output0_spg_162_162_struct_000054_spg162,5.555555555555555,3.593547028621384
CrystalFormer-alex20,formula_La2MgAl_gen_output0_spg_47_47_struct_000063_spg47_relaxed.cif,7.44313e-06,-7.254867624276925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2MgAl_gen_output0_spg_47_47_struct_000063_spg47_relaxed.cif,-0.19540061,La2MgAl_gen_output0_spg_47_47_struct_000063_spg47,8.0,0.0
CrystalFormer-alex20,formula_KLi(GaI4)2_gen_output0_spg_147_147_struct_000060_spg147_relaxed.cif,0.997573,-0.8434339930016225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi(GaI4)2_gen_output0_spg_147_147_struct_000060_spg147_relaxed.cif,-1.0122353,KLi(GaI4)2_gen_output0_spg_147_147_struct_000060_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_La2CdOsO6_gen_output2_spg_14_14_struct_000012_spg14_relaxed.cif,0.005940307,-1.064158049083559e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2CdOsO6_gen_output2_spg_14_14_struct_000012_spg14_relaxed.cif,-2.6722033,La2CdOsO6_gen_output2_spg_14_14_struct_000012_spg14,2.6,2.0591260281974
CrystalFormer-alex20,formula_La(AlCu)4_gen_output0_spg_137_137_struct_000015_spg137_relaxed.cif,4.7083944e-05,-1.3248224251440617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(AlCu)4_gen_output0_spg_137_137_struct_000015_spg137_relaxed.cif,-0.38824755,La(AlCu)4_gen_output0_spg_137_137_struct_000015_spg137,6.222222222222222,2.096440251568134
CrystalFormer-alex20,formula_La2ThCuSe5_gen_output1_spg_36_36_struct_000018_spg36_relaxed.cif,1.0057789,-1.699718912535495e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2ThCuSe5_gen_output1_spg_36_36_struct_000018_spg36_relaxed.cif,-1.9317325,La2ThCuSe5_gen_output1_spg_36_36_struct_000018_spg36,4.333333333333333,2.4037008503093267
CrystalFormer-alex20,formula_KHgI_gen_output0_spg_64_64_struct_000090_spg64_relaxed.cif,0.9948635,-0.0842363059774005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KHgI_gen_output0_spg_64_64_struct_000090_spg64_relaxed.cif,-0.8405355,KHgI_gen_output0_spg_64_64_struct_000090_spg64,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KRb2F_gen_output1_spg_122_122_struct_000044_spg122_relaxed.cif,1.0008345,-0.0044929478524328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2F_gen_output1_spg_122_122_struct_000044_spg122_relaxed.cif,-1.5682379,KRb2F_gen_output1_spg_122_122_struct_000044_spg122,7.0,7.54983443527075
CrystalFormer-alex20,formula_KSeI3_gen_output6_spg_221_221_struct_000076_spg221_relaxed.cif,0.99823856,-1.642787501204399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSeI3_gen_output6_spg_221_221_struct_000076_spg221_relaxed.cif,-0.6265421,KSeI3_gen_output6_spg_221_221_struct_000076_spg221,4.8,3.919183588453085
CrystalFormer-alex20,formula_KNaPaVO4_gen_output0_spg_119_119_struct_000299_spg119_relaxed.cif,0.9997821,-2.4405875828564976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaPaVO4_gen_output0_spg_119_119_struct_000299_spg119_relaxed.cif,-2.5710099,KNaPaVO4_gen_output0_spg_119_119_struct_000299_spg119,2.75,0.9682458365518543
CrystalFormer-alex20,formula_KTbI4_gen_output0_spg_15_15_struct_000176_spg15_relaxed.cif,0.9985007,-0.0466903285084866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbI4_gen_output0_spg_15_15_struct_000176_spg15_relaxed.cif,-1.6799839,KTbI4_gen_output0_spg_15_15_struct_000176_spg15,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_KF4_gen_output0_spg_13_13_struct_000163_spg13_relaxed.cif,0.99798155,-10.59284684626322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KF4_gen_output0_spg_13_13_struct_000163_spg13_relaxed.cif,-0.8754271,KF4_gen_output0_spg_13_13_struct_000163_spg13,2.4,2.8
CrystalFormer-alex20,formula_KSrGa2Sn2Ge2SeS7_gen_output1_spg_5_5_struct_000097_spg5_relaxed.cif,1.0001913,-1.4125502031422772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSrGa2Sn2Ge2SeS7_gen_output1_spg_5_5_struct_000097_spg5_relaxed.cif,-0.9883672,KSrGa2Sn2Ge2SeS7_gen_output1_spg_5_5_struct_000097_spg5,2.75,1.0307764064044151
CrystalFormer-alex20,formula_KTlCdHg2_gen_output1_spg_44_44_struct_000032_spg44_relaxed.cif,-0.0009237118,-2.9183639624015614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTlCdHg2_gen_output1_spg_44_44_struct_000032_spg44_relaxed.cif,-0.13788852,KTlCdHg2_gen_output1_spg_44_44_struct_000032_spg44,5.6,2.244994432064365
CrystalFormer-alex20,formula_KVMoO3_gen_output0_spg_173_173_struct_000009_spg173_relaxed.cif,0.9972644,-1.909417525411469e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVMoO3_gen_output0_spg_173_173_struct_000009_spg173_relaxed.cif,-1.7505028,KVMoO3_gen_output0_spg_173_173_struct_000009_spg173,2.0,1.0
CrystalFormer-alex20,formula_La(TbSc)3_gen_output0_spg_176_176_struct_000161_spg176_relaxed.cif,-0.00069270656,-0.0501528629378019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(TbSc)3_gen_output0_spg_176_176_struct_000161_spg176_relaxed.cif,0.00956054,La(TbSc)3_gen_output0_spg_176_176_struct_000161_spg176,11.142857142857142,0.9897433186107869
CrystalFormer-alex20,formula_KYbH2_gen_output0_spg_153_153_struct_000001_spg153_relaxed.cif,0.99836254,-1.8845061401331007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYbH2_gen_output0_spg_153_153_struct_000001_spg153_relaxed.cif,-0.3985641,KYbH2_gen_output0_spg_153_153_struct_000001_spg153,2.0,1.224744871391589
CrystalFormer-alex20,formula_KCo2SeO6_gen_output4_spg_15_15_struct_000057_spg15_relaxed.cif,0.99886966,-5.518883865428374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCo2SeO6_gen_output4_spg_15_15_struct_000057_spg15_relaxed.cif,-1.4120022,KCo2SeO6_gen_output4_spg_15_15_struct_000057_spg15,2.2,1.5362291495737217
CrystalFormer-alex20,formula_KLi(BiPb)2_gen_output0_spg_70_70_struct_000085_spg70_relaxed.cif,0.0013497248,-0.8695216357174336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi(BiPb)2_gen_output0_spg_70_70_struct_000085_spg70_relaxed.cif,-0.22629464,KLi(BiPb)2_gen_output0_spg_70_70_struct_000085_spg70,10.0,2.0
CrystalFormer-alex20,formula_KNaVS_gen_output0_spg_40_40_struct_000035_spg40_relaxed.cif,0.0021310076,-1.795761502152337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaVS_gen_output0_spg_40_40_struct_000035_spg40_relaxed.cif,-0.6560817,KNaVS_gen_output0_spg_40_40_struct_000035_spg40,5.0,5.338539126015656
CrystalFormer-alex20,formula_KNa2YCl6_gen_output0_spg_146_146_struct_000114_spg146_relaxed.cif,1.0013142,-0.0314155741335719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2YCl6_gen_output0_spg_146_146_struct_000114_spg146_relaxed.cif,-2.4063187,KNa2YCl6_gen_output0_spg_146_146_struct_000114_spg146,3.6,1.9595917942265426
CrystalFormer-alex20,formula_KI2_gen_output0_spg_41_41_struct_000000_spg41_relaxed.cif,0.99662733,-0.1699606682404072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KI2_gen_output0_spg_41_41_struct_000000_spg41_relaxed.cif,-1.3103342,KI2_gen_output0_spg_41_41_struct_000000_spg41,7.333333333333333,4.714045207910317
CrystalFormer-alex20,formula_KNaAu2_gen_output0_spg_19_19_struct_000055_spg19_relaxed.cif,0.00010911375,-0.6197458764535461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaAu2_gen_output0_spg_19_19_struct_000055_spg19_relaxed.cif,-0.3766719,KNaAu2_gen_output0_spg_19_19_struct_000055_spg19,5.0,1.7320508075688772
CrystalFormer-alex20,formula_La2ScGe6_gen_output0_spg_21_21_struct_000004_spg21_relaxed.cif,-0.0007635504,-1.0625154839720592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2ScGe6_gen_output0_spg_21_21_struct_000004_spg21_relaxed.cif,-0.56390166,La2ScGe6_gen_output0_spg_21_21_struct_000004_spg21,6.444444444444445,2.408831487630978
CrystalFormer-alex20,formula_La2ThHg6_gen_output1_spg_191_191_struct_000022_spg191_relaxed.cif,-0.0020589381,-0.4150364477051047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2ThHg6_gen_output1_spg_191_191_struct_000022_spg191_relaxed.cif,-0.4084028,La2ThHg6_gen_output1_spg_191_191_struct_000022_spg191,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_La2PmSi3Pt4_gen_output0_spg_115_115_struct_000142_spg115_relaxed.cif,-0.00046620518,-0.0172556948188126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2PmSi3Pt4_gen_output0_spg_115_115_struct_000142_spg115_relaxed.cif,-1.1132915,La2PmSi3Pt4_gen_output0_spg_115_115_struct_000142_spg115,6.0,3.7416573867739413
CrystalFormer-alex20,formula_KNa3MnO4_gen_output0_spg_9_9_struct_000096_spg9_relaxed.cif,0.9976138,-0.5916557730840735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa3MnO4_gen_output0_spg_9_9_struct_000096_spg9_relaxed.cif,-1.7709233,KNa3MnO4_gen_output0_spg_9_9_struct_000096_spg9,3.111111111111111,1.3698697784375504
CrystalFormer-alex20,formula_La2PrDyP4_gen_output1_spg_10_10_struct_000012_spg10_relaxed.cif,-0.0002348125,-1.251516219841748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2PrDyP4_gen_output1_spg_10_10_struct_000012_spg10_relaxed.cif,-1.5874909,La2PrDyP4_gen_output1_spg_10_10_struct_000012_spg10,6.0,0.0
CrystalFormer-alex20,formula_La2Pm4Al2In_gen_output2_spg_2_2_struct_000083_spg2_relaxed.cif,-0.0005848594,-0.8933558893202285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Pm4Al2In_gen_output2_spg_2_2_struct_000083_spg2_relaxed.cif,-0.2398901,La2Pm4Al2In_gen_output2_spg_2_2_struct_000083_spg2,4.888888888888889,1.9116278371205837
CrystalFormer-alex20,formula_KUFeCl6_gen_output0_spg_163_163_struct_000068_spg163_relaxed.cif,0.9982755,-6.137931991731609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KUFeCl6_gen_output0_spg_163_163_struct_000068_spg163_relaxed.cif,-1.9948809,KUFeCl6_gen_output0_spg_163_163_struct_000068_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KNa2VS4_gen_output1_spg_31_31_struct_000027_spg31_relaxed.cif,0.9998578,-1.1351982037171733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2VS4_gen_output1_spg_31_31_struct_000027_spg31_relaxed.cif,-1.312084,KNa2VS4_gen_output1_spg_31_31_struct_000027_spg31,2.5,1.5
CrystalFormer-alex20,formula_KV2WO5_gen_output0_spg_150_150_struct_000008_spg150_relaxed.cif,0.9973837,-2.6677165924964417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KV2WO5_gen_output0_spg_150_150_struct_000008_spg150_relaxed.cif,-1.8431213,KV2WO5_gen_output0_spg_150_150_struct_000008_spg150,2.4444444444444446,1.5713484026367723
CrystalFormer-alex20,formula_La2Cd3Pd4_gen_output0_spg_64_64_struct_000032_spg64_relaxed.cif,0.0003011711,-5.464916313444232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Cd3Pd4_gen_output0_spg_64_64_struct_000032_spg64_relaxed.cif,-0.6649326,La2Cd3Pd4_gen_output0_spg_64_64_struct_000032_spg64,7.111111111111111,1.4487116456005888
CrystalFormer-alex20,formula_KWN2_gen_output1_spg_122_122_struct_000027_spg122_relaxed.cif,0.997061,-0.2584666379710466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KWN2_gen_output1_spg_122_122_struct_000027_spg122_relaxed.cif,-0.6617247,KWN2_gen_output1_spg_122_122_struct_000027_spg122,3.0,1.0
CrystalFormer-alex20,formula_La2Sm2HoEr_gen_output1_spg_26_26_struct_000015_spg26_relaxed.cif,-0.0006220117,-0.6624341630203492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Sm2HoEr_gen_output1_spg_26_26_struct_000015_spg26_relaxed.cif,0.07288653,La2Sm2HoEr_gen_output1_spg_26_26_struct_000015_spg26,8.0,3.1622776601683795
CrystalFormer-alex20,formula_KScCdTeSe2_gen_output4_spg_11_11_struct_000005_spg11_relaxed.cif,0.9989487,-0.0016221743187948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KScCdTeSe2_gen_output4_spg_11_11_struct_000005_spg11_relaxed.cif,-1.3177933,KScCdTeSe2_gen_output4_spg_11_11_struct_000005_spg11,3.5,0.7637626158259734
CrystalFormer-alex20,formula_KRb3F3_gen_output0_spg_176_176_struct_000165_spg176_relaxed.cif,0.998278,-1.3123841473916856e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb3F3_gen_output0_spg_176_176_struct_000165_spg176_relaxed.cif,-2.6346166,KRb3F3_gen_output0_spg_176_176_struct_000165_spg176,5.142857142857143,0.9897433186107871
CrystalFormer-alex20,formula_KVAs2_gen_output12_spg_63_63_struct_000036_spg63_relaxed.cif,-0.0010196157,1.3238124804541169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVAs2_gen_output12_spg_63_63_struct_000036_spg63_relaxed.cif,-0.50621593,KVAs2_gen_output12_spg_63_63_struct_000036_spg63,4.0,1.4142135623730951
CrystalFormer-alex20,formula_KIrI6_gen_output6_spg_15_15_struct_000076_spg15_relaxed.cif,0.001788713,-7.293122773354307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KIrI6_gen_output6_spg_15_15_struct_000076_spg15_relaxed.cif,-0.6705148,KIrI6_gen_output6_spg_15_15_struct_000076_spg15,2.25,0.9682458365518543
CrystalFormer-alex20,formula_KLiPbI4_gen_output0_spg_74_74_struct_000088_spg74_relaxed.cif,0.99899435,-4.305133403555781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiPbI4_gen_output0_spg_74_74_struct_000088_spg74_relaxed.cif,-1.2059761,KLiPbI4_gen_output0_spg_74_74_struct_000088_spg74,2.857142857142857,2.0303814862216996
CrystalFormer-alex20,formula_La2Sm2Pt3_gen_output0_spg_199_199_struct_000000_spg199_relaxed.cif,-0.00037233531,-0.0014068965762912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Sm2Pt3_gen_output0_spg_199_199_struct_000000_spg199_relaxed.cif,-1.0142298,La2Sm2Pt3_gen_output0_spg_199_199_struct_000000_spg199,3.4285714285714284,0.4948716593053935
CrystalFormer-alex20,formula_KSmMn2F8_gen_output0_spg_155_155_struct_000178_spg155_relaxed.cif,1.0007483,-2.793297161906469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSmMn2F8_gen_output0_spg_155_155_struct_000178_spg155_relaxed.cif,-3.392408,KSmMn2F8_gen_output0_spg_155_155_struct_000178_spg155,2.8333333333333335,3.2102267140430367
CrystalFormer-alex20,formula_KLiTaI6_gen_output0_spg_163_163_struct_000036_spg163_relaxed.cif,-0.0019183382,-3.998078742649783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiTaI6_gen_output0_spg_163_163_struct_000036_spg163_relaxed.cif,-1.0582247,KLiTaI6_gen_output0_spg_163_163_struct_000036_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KRb2CoF2_gen_output0_spg_132_132_struct_000023_spg132_relaxed.cif,0.9970691,-3.461827913884109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2CoF2_gen_output0_spg_132_132_struct_000023_spg132_relaxed.cif,-1.8082381,KRb2CoF2_gen_output0_spg_132_132_struct_000023_spg132,3.3333333333333335,2.134374745810949
CrystalFormer-alex20,formula_La2PmNdSc4_gen_output1_spg_31_31_struct_000013_spg31_relaxed.cif,-0.0014329851,-0.2956597707971394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2PmNdSc4_gen_output1_spg_31_31_struct_000013_spg31_relaxed.cif,0.014249772,La2PmNdSc4_gen_output1_spg_31_31_struct_000013_spg31,9.375,1.4086784586980805
CrystalFormer-alex20,formula_KLiPb2_gen_output37_spg_225_225_struct_000091_spg225_relaxed.cif,-0.0020579547,-1.0774737861489263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiPb2_gen_output37_spg_225_225_struct_000091_spg225_relaxed.cif,0.036871076,KLiPb2_gen_output37_spg_225_225_struct_000091_spg225,8.0,0.0
CrystalFormer-alex20,formula_KTi4(CuO4)3_gen_output0_spg_204_204_struct_000055_spg204_relaxed.cif,0.004253,-2.6425772091374817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTi4(CuO4)3_gen_output0_spg_204_204_struct_000055_spg204_relaxed.cif,-2.5316465,KTi4(CuO4)3_gen_output0_spg_204_204_struct_000055_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_KTcO3_gen_output0_spg_161_161_struct_000085_spg161_relaxed.cif,-0.00040701404,-3.134643290444279e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTcO3_gen_output0_spg_161_161_struct_000085_spg161_relaxed.cif,-2.0251787,KTcO3_gen_output0_spg_161_161_struct_000085_spg161,4.8,3.9191835884530843
CrystalFormer-alex20,formula_KTl6Bi_gen_output0_spg_200_200_struct_000060_spg200_relaxed.cif,0.002923742,-0.1705738908785164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTl6Bi_gen_output0_spg_200_200_struct_000060_spg200_relaxed.cif,0.049353182,KTl6Bi_gen_output0_spg_200_200_struct_000060_spg200,4.5,4.330127018922194
CrystalFormer-alex20,formula_La2O_gen_output0_spg_60_60_struct_000016_spg60_relaxed.cif,-0.00058656186,-8.324652564008137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2O_gen_output0_spg_60_60_struct_000016_spg60_relaxed.cif,-2.0062895,La2O_gen_output0_spg_60_60_struct_000016_spg60,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_KNa2VO4_gen_output0_spg_121_121_struct_000137_spg121_relaxed.cif,0.9986721,-0.0240579103129671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2VO4_gen_output0_spg_121_121_struct_000137_spg121_relaxed.cif,-2.282752,KNa2VO4_gen_output0_spg_121_121_struct_000137_spg121,2.5,1.5
CrystalFormer-alex20,formula_La2Si5Ru3_gen_output1_spg_72_72_struct_000007_spg72_relaxed.cif,-0.0004962981,-2.5909297585506575e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Si5Ru3_gen_output1_spg_72_72_struct_000007_spg72_relaxed.cif,-0.8285805,La2Si5Ru3_gen_output1_spg_72_72_struct_000007_spg72,6.6,3.2310988842807027
CrystalFormer-alex20,formula_La2CeGa3Pt4_gen_output0_spg_115_115_struct_000050_spg115_relaxed.cif,-0.00087727234,-0.1050229323932127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2CeGa3Pt4_gen_output0_spg_115_115_struct_000050_spg115_relaxed.cif,-1.055949,La2CeGa3Pt4_gen_output0_spg_115_115_struct_000050_spg115,5.2,3.655133376499413
CrystalFormer-alex20,formula_La14TbSm_gen_output4_spg_38_38_struct_000000_spg38_relaxed.cif,-0.0009647049,-0.3411950996446602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La14TbSm_gen_output4_spg_38_38_struct_000000_spg38_relaxed.cif,0.020169511,La14TbSm_gen_output4_spg_38_38_struct_000000_spg38,12.0,0.0
CrystalFormer-alex20,formula_La2TbSm2Ho_gen_output0_spg_26_26_struct_000050_spg26_relaxed.cif,-0.00030399486,-0.3283186559676366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2TbSm2Ho_gen_output0_spg_26_26_struct_000050_spg26_relaxed.cif,0.04513207,La2TbSm2Ho_gen_output0_spg_26_26_struct_000050_spg26,7.0,2.8284271247461903
CrystalFormer-alex20,formula_KCeO4_gen_output0_spg_9_9_struct_000009_spg9_relaxed.cif,1.00064,-0.0727815563514617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCeO4_gen_output0_spg_9_9_struct_000009_spg9_relaxed.cif,-2.3709311,KCeO4_gen_output0_spg_9_9_struct_000009_spg9,1.6666666666666667,1.1055415967851332
CrystalFormer-alex20,formula_KMo(AsO4)2_gen_output0_spg_147_147_struct_000082_spg147_relaxed.cif,0.9976623,-0.7028071403223586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KMo(AsO4)2_gen_output0_spg_147_147_struct_000082_spg147_relaxed.cif,-1.9278668,KMo(AsO4)2_gen_output0_spg_147_147_struct_000082_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_KH4Ir_gen_output0_spg_123_123_struct_000098_spg123_relaxed.cif,-0.0003774278,-2.212380070863697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KH4Ir_gen_output0_spg_123_123_struct_000098_spg123_relaxed.cif,-0.19947931,KH4Ir_gen_output0_spg_123_123_struct_000098_spg123,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_KNa2Sr4Mg_gen_output0_spg_25_25_struct_000053_spg25_relaxed.cif,-0.0027203932,-0.6881332438902287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2Sr4Mg_gen_output0_spg_25_25_struct_000053_spg25_relaxed.cif,-0.04614602,KNa2Sr4Mg_gen_output0_spg_25_25_struct_000053_spg25,4.5,1.8027756377319946
CrystalFormer-alex20,formula_KYbMnZn2O6_gen_output0_spg_3_3_struct_000035_spg3_relaxed.cif,-0.0009383671,-1.4732725460812364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYbMnZn2O6_gen_output0_spg_3_3_struct_000035_spg3_relaxed.cif,-1.9924873,KYbMnZn2O6_gen_output0_spg_3_3_struct_000035_spg3,2.5454545454545454,1.6160353486028345
CrystalFormer-alex20,formula_KTbI3_gen_output0_spg_167_167_struct_000055_spg167_relaxed.cif,0.97747207,-1.8206736966067656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbI3_gen_output0_spg_167_167_struct_000055_spg167_relaxed.cif,-1.430834,KTbI3_gen_output0_spg_167_167_struct_000055_spg167,2.4,1.9595917942265422
CrystalFormer-alex20,formula_La12InRu6_gen_output0_spg_204_204_struct_000014_spg204_relaxed.cif,-0.00079618394,-0.5631022808466368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La12InRu6_gen_output0_spg_204_204_struct_000014_spg204_relaxed.cif,-0.30066273,La12InRu6_gen_output0_spg_204_204_struct_000014_spg204,1.894736842105263,2.4256249730111388
CrystalFormer-alex20,formula_KYbCl2_gen_output0_spg_122_122_struct_000064_spg122_relaxed.cif,1.0000792,-0.7414987036576796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYbCl2_gen_output0_spg_122_122_struct_000064_spg122_relaxed.cif,-2.4610975,KYbCl2_gen_output0_spg_122_122_struct_000064_spg122,3.0,1.0
CrystalFormer-alex20,formula_KIrPbF6_gen_output0_spg_102_102_struct_000028_spg102_relaxed.cif,1.0006816,-0.7070203950205592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KIrPbF6_gen_output0_spg_102_102_struct_000028_spg102_relaxed.cif,-2.2863264,KIrPbF6_gen_output0_spg_102_102_struct_000028_spg102,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_KRb2Cd2F7_gen_output4_spg_139_139_struct_000003_spg139_relaxed.cif,0.99991834,-2.095460935290304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2Cd2F7_gen_output4_spg_139_139_struct_000003_spg139_relaxed.cif,-2.7272818,KRb2Cd2F7_gen_output4_spg_139_139_struct_000003_spg139,3.1666666666666665,3.1578825535827364
CrystalFormer-alex20,formula_KNaLiAgI6_gen_output5_spg_1_1_struct_000015_spg1_relaxed.cif,0.9977679,-0.0562974394126862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaLiAgI6_gen_output5_spg_1_1_struct_000015_spg1_relaxed.cif,-1.0108699,KNaLiAgI6_gen_output5_spg_1_1_struct_000015_spg1,3.0,1.5491933384829668
CrystalFormer-alex20,formula_KRb2ScCl6_gen_output1_spg_1_1_struct_000062_spg1_relaxed.cif,1.0004185,-0.1338302890723193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2ScCl6_gen_output1_spg_1_1_struct_000062_spg1_relaxed.cif,-2.448012,KRb2ScCl6_gen_output1_spg_1_1_struct_000062_spg1,2.9,2.3430749027719964
CrystalFormer-alex20,formula_KRb2MoSe4_gen_output0_spg_121_121_struct_000138_spg121_relaxed.cif,0.9965596,-1.080740571120255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2MoSe4_gen_output0_spg_121_121_struct_000138_spg121_relaxed.cif,-1.1481706,KRb2MoSe4_gen_output0_spg_121_121_struct_000138_spg121,2.5,1.5
CrystalFormer-alex20,formula_KNa2MnGaI5_gen_output2_spg_1_1_struct_000064_spg1_relaxed.cif,0.9973779,-0.1203332188831961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2MnGaI5_gen_output2_spg_1_1_struct_000064_spg1_relaxed.cif,-1.0716354,KNa2MnGaI5_gen_output2_spg_1_1_struct_000064_spg1,2.7,1.6155494421403513
CrystalFormer-alex20,formula_KF3_gen_output0_spg_167_167_struct_000042_spg167_relaxed.cif,0.99836075,-7.289893374566031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KF3_gen_output0_spg_167_167_struct_000042_spg167_relaxed.cif,-1.1126276,KF3_gen_output0_spg_167_167_struct_000042_spg167,3.0,1.7320508075688772
CrystalFormer-alex20,formula_KRb2YO4_gen_output1_spg_82_82_struct_000067_spg82_relaxed.cif,0.99994993,-0.0142049697955522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2YO4_gen_output1_spg_82_82_struct_000067_spg82_relaxed.cif,-1.9142264,KRb2YO4_gen_output1_spg_82_82_struct_000067_spg82,2.5,1.5
CrystalFormer-alex20,formula_KTe2Mo_gen_output0_spg_154_154_struct_000008_spg154_relaxed.cif,-0.0011056811,-1.3538108652700585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTe2Mo_gen_output0_spg_154_154_struct_000008_spg154_relaxed.cif,-0.4265641,KTe2Mo_gen_output0_spg_154_154_struct_000008_spg154,4.5,1.5
CrystalFormer-alex20,formula_KLi(NpS2)2_gen_output8_spg_63_63_struct_000001_spg63_relaxed.cif,0.99920964,-1.233651540490291e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi(NpS2)2_gen_output8_spg_63_63_struct_000001_spg63_relaxed.cif,-1.6980283,KLi(NpS2)2_gen_output8_spg_63_63_struct_000001_spg63,3.75,2.0463381929681126
CrystalFormer-alex20,formula_KScAlAu_gen_output0_spg_157_157_struct_000008_spg157_relaxed.cif,-0.0005331561,-2.8428078265148744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KScAlAu_gen_output0_spg_157_157_struct_000008_spg157_relaxed.cif,-0.42601305,KScAlAu_gen_output0_spg_157_157_struct_000008_spg157,5.25,1.7853571071357126
CrystalFormer-alex20,formula_La2PrNdSm2_gen_output0_spg_26_26_struct_000024_spg26_relaxed.cif,-0.0004730858,-0.0137656141754299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2PrNdSm2_gen_output0_spg_26_26_struct_000024_spg26_relaxed.cif,0.044701606,La2PrNdSm2_gen_output0_spg_26_26_struct_000024_spg26,7.333333333333333,3.299831645537222
CrystalFormer-alex20,formula_KTbO2_gen_output8_spg_14_14_struct_000052_spg14_relaxed.cif,0.00056492165,-1.900124950589685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbO2_gen_output8_spg_14_14_struct_000052_spg14_relaxed.cif,-2.8452399,KTbO2_gen_output8_spg_14_14_struct_000052_spg14,2.5,1.5
CrystalFormer-alex20,formula_KSeF_gen_output0_spg_186_186_struct_000081_spg186_relaxed.cif,0.05394551,-2.529876440201764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSeF_gen_output0_spg_186_186_struct_000081_spg186_relaxed.cif,-1.3050629,KSeF_gen_output0_spg_186_186_struct_000081_spg186,3.0,0.0
CrystalFormer-alex20,formula_KTeO_gen_output3_spg_129_129_struct_000075_spg129_relaxed.cif,0.001264751,-10.548717240338528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTeO_gen_output3_spg_129_129_struct_000075_spg129_relaxed.cif,-1.2061442,KTeO_gen_output3_spg_129_129_struct_000075_spg129,4.0,1.632993161855452
CrystalFormer-alex20,formula_KSnO3_gen_output0_spg_227_227_struct_000067_spg227_relaxed.cif,1.0055873,3.691250836463185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSnO3_gen_output0_spg_227_227_struct_000067_spg227_relaxed.cif,-2.023274,KSnO3_gen_output0_spg_227_227_struct_000067_spg227,3.6,1.9595917942265428
CrystalFormer-alex20,formula_La2Mg3Ga_gen_output0_spg_69_69_struct_000021_spg69_relaxed.cif,0.0007021837,-1.890556987260496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Mg3Ga_gen_output0_spg_69_69_struct_000021_spg69_relaxed.cif,-0.3095261,La2Mg3Ga_gen_output0_spg_69_69_struct_000021_spg69,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_KCr(PO4)2_gen_output0_spg_147_147_struct_000022_spg147_relaxed.cif,0.8269907,-0.4938644457637858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCr(PO4)2_gen_output0_spg_147_147_struct_000022_spg147_relaxed.cif,-2.3757405,KCr(PO4)2_gen_output0_spg_147_147_struct_000022_spg147,2.3333333333333335,1.9720265943665387
CrystalFormer-alex20,formula_KTbO3_gen_output0_spg_186_186_struct_000041_spg186_relaxed.cif,0.0014454573,-4.419429218490159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbO3_gen_output0_spg_186_186_struct_000041_spg186_relaxed.cif,-1.9794302,KTbO3_gen_output0_spg_186_186_struct_000041_spg186,6.0,0.0
CrystalFormer-alex20,formula_KNa3YbS4_gen_output0_spg_100_100_struct_000019_spg100_relaxed.cif,0.062341318,-4.323299333842869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa3YbS4_gen_output0_spg_100_100_struct_000019_spg100_relaxed.cif,-1.2865896,KNa3YbS4_gen_output0_spg_100_100_struct_000019_spg100,5.555555555555555,1.4229164972072998
CrystalFormer-alex20,formula_KTlIn2Hg_gen_output0_spg_44_44_struct_000035_spg44_relaxed.cif,-0.0014142804,-0.0265454573163976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTlIn2Hg_gen_output0_spg_44_44_struct_000035_spg44_relaxed.cif,-0.1726544,KTlIn2Hg_gen_output0_spg_44_44_struct_000035_spg44,6.4,3.8262252939417984
CrystalFormer-alex20,formula_La2Mg3Al4_gen_output1_spg_14_14_struct_000054_spg14_relaxed.cif,0.00034547597,-1.675378669559733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Mg3Al4_gen_output1_spg_14_14_struct_000054_spg14_relaxed.cif,-0.29873872,La2Mg3Al4_gen_output1_spg_14_14_struct_000054_spg14,5.333333333333333,1.8257418583505538
CrystalFormer-alex20,formula_La2TbTmAs4_gen_output0_spg_10_10_struct_000151_spg10_relaxed.cif,-0.0013285279,-7.1072504450557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2TbTmAs4_gen_output0_spg_10_10_struct_000151_spg10_relaxed.cif,-1.5524952,La2TbTmAs4_gen_output0_spg_10_10_struct_000151_spg10,6.0,0.0
CrystalFormer-alex20,formula_KRb2F3_gen_output0_spg_152_152_struct_000022_spg152_relaxed.cif,0.99851954,-0.0780476720859831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2F3_gen_output0_spg_152_152_struct_000022_spg152_relaxed.cif,-2.3753786,KRb2F3_gen_output0_spg_152_152_struct_000022_spg152,3.0,0.0
CrystalFormer-alex20,formula_La2Pr2Te3_gen_output0_spg_199_199_struct_000028_spg199_relaxed.cif,-0.0002442971,-1.2832156902306984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Pr2Te3_gen_output0_spg_199_199_struct_000028_spg199_relaxed.cif,-1.4618276,La2Pr2Te3_gen_output0_spg_199_199_struct_000028_spg199,6.857142857142857,0.989743318610787
CrystalFormer-alex20,formula_La2Al3Zn4Cd_gen_output0_spg_115_115_struct_000002_spg115_relaxed.cif,-0.00022732094,-7.224891580762451e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Al3Zn4Cd_gen_output0_spg_115_115_struct_000002_spg115_relaxed.cif,-0.38227117,La2Al3Zn4Cd_gen_output0_spg_115_115_struct_000002_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_La2TbDyTl2_gen_output0_spg_26_26_struct_000039_spg26_relaxed.cif,-0.0002396591,4.0671827147390644e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2TbDyTl2_gen_output0_spg_26_26_struct_000039_spg26_relaxed.cif,-0.31742865,La2TbDyTl2_gen_output0_spg_26_26_struct_000039_spg26,6.833333333333333,2.034425935955617
CrystalFormer-alex20,formula_KSbTeSe4_gen_output0_spg_9_9_struct_000084_spg9_relaxed.cif,0.99878,-0.0360972462184359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSbTeSe4_gen_output0_spg_9_9_struct_000084_spg9_relaxed.cif,-0.45844534,KSbTeSe4_gen_output0_spg_9_9_struct_000084_spg9,2.2857142857142856,1.2777531299998799
CrystalFormer-alex20,formula_KNa2PrI6_gen_output0_spg_146_146_struct_000002_spg146_relaxed.cif,0.9984698,-0.0640547233735143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2PrI6_gen_output0_spg_146_146_struct_000002_spg146_relaxed.cif,-1.600855,KNa2PrI6_gen_output0_spg_146_146_struct_000002_spg146,4.2,1.4696938456699067
CrystalFormer-alex20,formula_KLiH6Pt_gen_output0_spg_149_149_struct_000020_spg149_relaxed.cif,0.9958353,-3.391468509982192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiH6Pt_gen_output0_spg_149_149_struct_000020_spg149_relaxed.cif,-0.39876735,KLiH6Pt_gen_output0_spg_149_149_struct_000020_spg149,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_La2Be4NiPt3_gen_output0_spg_115_115_struct_000168_spg115_relaxed.cif,-0.0015170239,-0.0333709732310504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Be4NiPt3_gen_output0_spg_115_115_struct_000168_spg115_relaxed.cif,-0.76612484,La2Be4NiPt3_gen_output0_spg_115_115_struct_000168_spg115,6.6,4.715930449020639
CrystalFormer-alex20,formula_KNaHgAuI6_gen_output1_spg_7_7_struct_000056_spg7_relaxed.cif,0.99762785,-0.0271729418659026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaHgAuI6_gen_output1_spg_7_7_struct_000056_spg7_relaxed.cif,-0.84852886,KNaHgAuI6_gen_output1_spg_7_7_struct_000056_spg7,2.7,1.7916472867168918
CrystalFormer-alex20,formula_KV2O2_gen_output0_spg_35_35_struct_000017_spg35_relaxed.cif,0.9988383,-2.078819483764519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KV2O2_gen_output0_spg_35_35_struct_000017_spg35_relaxed.cif,-1.3113621,KV2O2_gen_output0_spg_35_35_struct_000017_spg35,2.0,0.0
CrystalFormer-alex20,formula_La2Ga3NiIr4_gen_output0_spg_115_115_struct_000217_spg115_relaxed.cif,-0.0010274276,-0.0138120206894115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Ga3NiIr4_gen_output0_spg_115_115_struct_000217_spg115_relaxed.cif,-0.6960592,La2Ga3NiIr4_gen_output0_spg_115_115_struct_000217_spg115,6.8,4.621688003316537
CrystalFormer-alex20,formula_KLiO2_gen_output0_spg_33_33_struct_000039_spg33_relaxed.cif,1.0013198,-0.1269930501134066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiO2_gen_output0_spg_33_33_struct_000039_spg33_relaxed.cif,-1.5637897,KLiO2_gen_output0_spg_33_33_struct_000039_spg33,2.75,1.7853571071357126
CrystalFormer-alex20,formula_KNaBO2F_gen_output0_spg_152_152_struct_000025_spg152_relaxed.cif,0.9985142,-3.17102262239134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaBO2F_gen_output0_spg_152_152_struct_000025_spg152_relaxed.cif,-2.6950579,KNaBO2F_gen_output0_spg_152_152_struct_000025_spg152,1.6666666666666667,0.7453559924999299
CrystalFormer-alex20,formula_KNa2Bi2Cl7_gen_output1_spg_44_44_struct_000040_spg44_relaxed.cif,1.0006952,-2.922679201974655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2Bi2Cl7_gen_output1_spg_44_44_struct_000040_spg44_relaxed.cif,-1.6712629,KNa2Bi2Cl7_gen_output1_spg_44_44_struct_000040_spg44,4.0,1.4719601443879744
CrystalFormer-alex20,formula_KLiMoO9_gen_output0_spg_3_3_struct_000039_spg3_relaxed.cif,0.998657,-9.848698393214049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiMoO9_gen_output0_spg_3_3_struct_000039_spg3_relaxed.cif,-1.2467594,KLiMoO9_gen_output0_spg_3_3_struct_000039_spg3,2.0,1.632993161855452
CrystalFormer-alex20,formula_La(DyY)3_gen_output0_spg_176_176_struct_000024_spg176_relaxed.cif,-0.000751324,-0.3833121215221078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(DyY)3_gen_output0_spg_176_176_struct_000024_spg176_relaxed.cif,0.022889212,La(DyY)3_gen_output0_spg_176_176_struct_000024_spg176,12.0,0.0
CrystalFormer-alex20,formula_KO4_gen_output3_spg_2_2_struct_000032_spg2_relaxed.cif,-0.0020051412,-4.622091752758537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KO4_gen_output3_spg_2_2_struct_000032_spg2_relaxed.cif,-1.0596702,KO4_gen_output3_spg_2_2_struct_000032_spg2,3.2,4.4
CrystalFormer-alex20,formula_KTe3I_gen_output1_spg_6_6_struct_000072_spg6_relaxed.cif,1.0007222,-0.3909041882965652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTe3I_gen_output1_spg_6_6_struct_000072_spg6_relaxed.cif,-0.8464432,KTe3I_gen_output1_spg_6_6_struct_000072_spg6,2.8,1.469693845669907
CrystalFormer-alex20,formula_KPO3_gen_output0_spg_4_4_struct_000043_spg4_relaxed.cif,1.0004851,-2.0163045285281624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPO3_gen_output0_spg_4_4_struct_000043_spg4_relaxed.cif,-2.554101,KPO3_gen_output0_spg_4_4_struct_000043_spg4,2.4,1.9595917942265424
CrystalFormer-alex20,formula_KTe3Se_gen_output0_spg_46_46_struct_000069_spg46_relaxed.cif,0.9985939,-0.3706361258923762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTe3Se_gen_output0_spg_46_46_struct_000069_spg46_relaxed.cif,-0.56894416,KTe3Se_gen_output0_spg_46_46_struct_000069_spg46,3.2,0.7483314773547883
CrystalFormer-alex20,formula_KRb2HgI4_gen_output0_spg_31_31_struct_000065_spg31_relaxed.cif,-0.0018874109,-0.3903872800403797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2HgI4_gen_output0_spg_31_31_struct_000065_spg31_relaxed.cif,-1.3520759,KRb2HgI4_gen_output0_spg_31_31_struct_000065_spg31,3.0,1.8027756377319946
CrystalFormer-alex20,formula_KRbPd2F8_gen_output1_spg_82_82_struct_000090_spg82_relaxed.cif,1.000421,-0.2308027029966543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbPd2F8_gen_output1_spg_82_82_struct_000090_spg82_relaxed.cif,-2.1703093,KRbPd2F8_gen_output1_spg_82_82_struct_000090_spg82,2.6666666666666665,2.6246692913372707
CrystalFormer-alex20,formula_KLi3MnGa3NiIr_gen_output1_spg_11_11_struct_000092_spg11_relaxed.cif,-0.0016019791,-7.561915934269537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi3MnGa3NiIr_gen_output1_spg_11_11_struct_000092_spg11_relaxed.cif,-0.2804075,KLi3MnGa3NiIr_gen_output1_spg_11_11_struct_000092_spg11,6.1,1.6401219466856727
CrystalFormer-alex20,formula_KRbI4_gen_output3_spg_1_1_struct_000022_spg1_relaxed.cif,0.9982656,-0.767250409255141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbI4_gen_output3_spg_1_1_struct_000022_spg1_relaxed.cif,-1.1501001,KRbI4_gen_output3_spg_1_1_struct_000022_spg1,2.6666666666666665,1.247219128924647
CrystalFormer-alex20,formula_La2SiNi_gen_output5_spg_38_38_struct_000034_spg38_relaxed.cif,-0.00090355426,-1.1199077608097687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2SiNi_gen_output5_spg_38_38_struct_000034_spg38_relaxed.cif,-0.5930348,La2SiNi_gen_output5_spg_38_38_struct_000034_spg38,4.25,2.277608394786075
CrystalFormer-alex20,formula_KTl3Hg3I7_gen_output0_spg_143_143_struct_000039_spg143_relaxed.cif,0.9967649,-1.003512616366167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTl3Hg3I7_gen_output0_spg_143_143_struct_000039_spg143_relaxed.cif,-0.60992074,KTl3Hg3I7_gen_output0_spg_143_143_struct_000039_spg143,1.9285714285714286,0.8835226340609271
CrystalFormer-alex20,formula_KPaTe7_gen_output0_spg_36_36_struct_000081_spg36_relaxed.cif,-0.000176806,-2.552145450618033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPaTe7_gen_output0_spg_36_36_struct_000081_spg36_relaxed.cif,-0.79162765,KPaTe7_gen_output0_spg_36_36_struct_000081_spg36,4.0,3.018461712712472
CrystalFormer-alex20,formula_La12Ni6Rh_gen_output0_spg_204_204_struct_000021_spg204_relaxed.cif,-0.0012604892,-1.8657624598111264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La12Ni6Rh_gen_output0_spg_204_204_struct_000021_spg204_relaxed.cif,-0.28801405,La12Ni6Rh_gen_output0_spg_204_204_struct_000021_spg204,2.8421052631578947,2.3455031531744415
CrystalFormer-alex20,formula_KRbMoF6_gen_output0_spg_186_186_struct_000019_spg186_relaxed.cif,1.0005364,-1.6394403098372832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbMoF6_gen_output0_spg_186_186_struct_000019_spg186_relaxed.cif,-2.978208,KRbMoF6_gen_output0_spg_186_186_struct_000019_spg186,3.0,3.559026084010437
CrystalFormer-alex20,formula_KVGaF3_gen_output1_spg_6_6_struct_000063_spg6_relaxed.cif,0.9958935,-1.8929118110618857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVGaF3_gen_output1_spg_6_6_struct_000063_spg6_relaxed.cif,-2.3929393,KVGaF3_gen_output1_spg_6_6_struct_000063_spg6,2.5,1.5
CrystalFormer-alex20,formula_KRb2_gen_output5_spg_8_8_struct_000026_spg8_relaxed.cif,-0.0041973367,-0.1857500674181327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2_gen_output5_spg_8_8_struct_000026_spg8_relaxed.cif,0.026849836,KRb2_gen_output5_spg_8_8_struct_000026_spg8,7.833333333333333,1.6749792701868151
CrystalFormer-alex20,formula_KNd2Pd_gen_output2_spg_38_38_struct_000071_spg38_relaxed.cif,-0.0006106049,-0.7543727547510215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNd2Pd_gen_output2_spg_38_38_struct_000071_spg38_relaxed.cif,-0.21472177,KNd2Pd_gen_output2_spg_38_38_struct_000071_spg38,3.0,1.5811388300841898
CrystalFormer-alex20,formula_KTbInGe_gen_output4_spg_216_216_struct_000094_spg216_relaxed.cif,0.0004922189,-1.746234116319008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbInGe_gen_output4_spg_216_216_struct_000094_spg216_relaxed.cif,0.2527804,KTbInGe_gen_output4_spg_216_216_struct_000094_spg216,8.0,0.0
CrystalFormer-alex20,formula_KLi2Tl4Bi_gen_output0_spg_42_42_struct_000041_spg42_relaxed.cif,0.0028175786,-0.6639546203388451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi2Tl4Bi_gen_output0_spg_42_42_struct_000041_spg42_relaxed.cif,-0.151881,KLi2Tl4Bi_gen_output0_spg_42_42_struct_000041_spg42,9.0,3.0
CrystalFormer-alex20,formula_KLiTmI6_gen_output0_spg_149_149_struct_000006_spg149_relaxed.cif,0.9961461,-0.913504786730494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiTmI6_gen_output0_spg_149_149_struct_000006_spg149_relaxed.cif,-1.5115117,KLiTmI6_gen_output0_spg_149_149_struct_000006_spg149,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KRbCoF6_gen_output0_spg_143_143_struct_000027_spg143_relaxed.cif,0.99710166,-0.1497539626450369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbCoF6_gen_output0_spg_143_143_struct_000027_spg143_relaxed.cif,-2.5568817,KRbCoF6_gen_output0_spg_143_143_struct_000027_spg143,3.6666666666666665,4.027681991198191
CrystalFormer-alex20,formula_KSe2F_gen_output0_spg_154_154_struct_000022_spg154_relaxed.cif,1.000171,-1.7315419794328866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSe2F_gen_output0_spg_154_154_struct_000022_spg154_relaxed.cif,-1.557386,KSe2F_gen_output0_spg_154_154_struct_000022_spg154,4.0,1.4142135623730951
CrystalFormer-alex20,formula_KMoO4_gen_output0_spg_88_88_struct_000041_spg88_relaxed.cif,1.0008152,-9.786794601674462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KMoO4_gen_output0_spg_88_88_struct_000041_spg88_relaxed.cif,-1.3487887,KMoO4_gen_output0_spg_88_88_struct_000041_spg88,2.6666666666666665,0.9428090415820634
CrystalFormer-alex20,formula_KNa2LiF4_gen_output0_spg_121_121_struct_000149_spg121_relaxed.cif,1.0012937,-1.457838804767302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2LiF4_gen_output0_spg_121_121_struct_000149_spg121_relaxed.cif,-3.0128553,KNa2LiF4_gen_output0_spg_121_121_struct_000149_spg121,2.5,1.5
CrystalFormer-alex20,formula_KVCuF4_gen_output0_spg_11_11_struct_000177_spg11_relaxed.cif,1.0010173,-3.0858782781622462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVCuF4_gen_output0_spg_11_11_struct_000177_spg11_relaxed.cif,-2.4697027,KVCuF4_gen_output0_spg_11_11_struct_000177_spg11,2.4285714285714284,1.178030178747903
CrystalFormer-alex20,formula_KPaVO6_gen_output0_spg_102_102_struct_000038_spg102_relaxed.cif,0.9990783,-1.290996422604705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPaVO6_gen_output0_spg_102_102_struct_000038_spg102_relaxed.cif,-2.7052064,KPaVO6_gen_output0_spg_102_102_struct_000038_spg102,1.7777777777777777,1.227262335243029
CrystalFormer-alex20,formula_KWO7_gen_output0_spg_215_215_struct_000036_spg215_relaxed.cif,0.0033005327,-7.708500484616896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KWO7_gen_output0_spg_215_215_struct_000036_spg215_relaxed.cif,-0.64956224,KWO7_gen_output0_spg_215_215_struct_000036_spg215,2.6666666666666665,1.4907119849998598
CrystalFormer-alex20,formula_KVF3_gen_output0_spg_161_161_struct_000113_spg161_relaxed.cif,0.99927557,-0.3786306653570159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVF3_gen_output0_spg_161_161_struct_000113_spg161_relaxed.cif,-2.9889205,KVF3_gen_output0_spg_161_161_struct_000113_spg161,4.2,2.85657137141714
CrystalFormer-alex20,formula_La2ScIn2_gen_output2_spg_127_127_struct_000031_spg127_relaxed.cif,0.00046524778,-7.32988634300644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2ScIn2_gen_output2_spg_127_127_struct_000031_spg127_relaxed.cif,-0.42425287,La2ScIn2_gen_output2_spg_127_127_struct_000031_spg127,4.4,1.3564659966250536
CrystalFormer-alex20,formula_KTl2SnS4_gen_output0_spg_74_74_struct_000028_spg74_relaxed.cif,0.9999865,-3.903452385137837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTl2SnS4_gen_output0_spg_74_74_struct_000028_spg74_relaxed.cif,-0.9067141,KTl2SnS4_gen_output0_spg_74_74_struct_000028_spg74,4.0,2.1213203435596424
CrystalFormer-alex20,formula_KCr4(CuO4)3_gen_output0_spg_204_204_struct_000070_spg204_relaxed.cif,0.0061076656,3.642654042059097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCr4(CuO4)3_gen_output0_spg_204_204_struct_000070_spg204_relaxed.cif,-1.6895912,KCr4(CuO4)3_gen_output0_spg_204_204_struct_000070_spg204,4.2,2.1354156504062622
CrystalFormer-alex20,formula_KIrO6_gen_output0_spg_182_182_struct_000049_spg182_relaxed.cif,-0.0010260344,-1.937399953634544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KIrO6_gen_output0_spg_182_182_struct_000049_spg182_relaxed.cif,-0.68297243,KIrO6_gen_output0_spg_182_182_struct_000049_spg182,2.25,2.165063509461097
CrystalFormer-alex20,formula_La2Sm4Dy3_gen_output4_spg_156_156_struct_000009_spg156_relaxed.cif,-0.00071009994,-0.1128757738438603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Sm4Dy3_gen_output4_spg_156_156_struct_000009_spg156_relaxed.cif,0.022053257,La2Sm4Dy3_gen_output4_spg_156_156_struct_000009_spg156,11.555555555555555,0.8314794192830981
CrystalFormer-alex20,formula_La(TbSc)2_gen_output0_spg_43_43_struct_000008_spg43_relaxed.cif,-0.0011956841,-1.340143377474283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(TbSc)2_gen_output0_spg_43_43_struct_000008_spg43_relaxed.cif,0.032675818,La(TbSc)2_gen_output0_spg_43_43_struct_000008_spg43,10.4,0.48989794855663565
CrystalFormer-alex20,formula_KRbNaMoCl8F_gen_output1_spg_1_1_struct_000083_spg1_relaxed.cif,1.0007695,-0.4701526991141875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbNaMoCl8F_gen_output1_spg_1_1_struct_000083_spg1_relaxed.cif,-1.6272047,KRbNaMoCl8F_gen_output1_spg_1_1_struct_000083_spg1,1.5384615384615385,0.8426500884694864
CrystalFormer-alex20,formula_KTmCdBr6_gen_output0_spg_163_163_struct_000081_spg163_relaxed.cif,0.9956399,-1.0092931910917837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTmCdBr6_gen_output0_spg_163_163_struct_000081_spg163_relaxed.cif,-1.8490118,KTmCdBr6_gen_output0_spg_163_163_struct_000081_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KCu2PdWO4F_gen_output0_spg_6_6_struct_000089_spg6_relaxed.cif,-0.00088954344,-8.122983181303889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCu2PdWO4F_gen_output0_spg_6_6_struct_000089_spg6_relaxed.cif,-1.051206,KCu2PdWO4F_gen_output0_spg_6_6_struct_000089_spg6,2.9,1.374772708486752
CrystalFormer-alex20,formula_KWO4_gen_output4_spg_15_15_struct_000060_spg15_relaxed.cif,0.99833524,-1.0432385876900576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KWO4_gen_output4_spg_15_15_struct_000060_spg15_relaxed.cif,-1.6417274,KWO4_gen_output4_spg_15_15_struct_000060_spg15,2.6666666666666665,1.7950549357115015
CrystalFormer-alex20,formula_KP2C2O7_gen_output1_spg_5_5_struct_000079_spg5_relaxed.cif,1.0005035,-0.7006719010772083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KP2C2O7_gen_output1_spg_5_5_struct_000079_spg5_relaxed.cif,-1.863436,KP2C2O7_gen_output1_spg_5_5_struct_000079_spg5,1.5,0.7637626158259734
CrystalFormer-alex20,formula_KTbGa4_gen_output1_spg_119_119_struct_000037_spg119_relaxed.cif,-0.000912264,-1.96106312089256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbGa4_gen_output1_spg_119_119_struct_000037_spg119_relaxed.cif,-0.4747046,KTbGa4_gen_output1_spg_119_119_struct_000037_spg119,4.0,3.605551275463989
CrystalFormer-alex20,formula_La2Cd3In_gen_output0_spg_69_69_struct_000012_spg69_relaxed.cif,-0.000714615,-1.382464512810716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Cd3In_gen_output0_spg_69_69_struct_000012_spg69_relaxed.cif,-0.41458344,La2Cd3In_gen_output0_spg_69_69_struct_000012_spg69,6.666666666666667,5.185449728701348
CrystalFormer-alex20,formula_La(GaAu2)2_gen_output2_spg_136_136_struct_000027_spg136_relaxed.cif,0.00032912195,-6.51941057355382e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(GaAu2)2_gen_output2_spg_136_136_struct_000027_spg136_relaxed.cif,-0.5574113,La(GaAu2)2_gen_output2_spg_136_136_struct_000027_spg136,5.428571428571429,3.736199094463434
CrystalFormer-alex20,formula_KYbO_gen_output0_spg_96_96_struct_000002_spg96_relaxed.cif,-0.0005431548,-0.0077911572000223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYbO_gen_output0_spg_96_96_struct_000002_spg96_relaxed.cif,-1.9788432,KYbO_gen_output0_spg_96_96_struct_000002_spg96,2.6666666666666665,0.4714045207910317
CrystalFormer-alex20,formula_KRb2WCl8_gen_output6_spg_2_2_struct_000013_spg2_relaxed.cif,1.0005612,-1.1112777748171878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2WCl8_gen_output6_spg_2_2_struct_000013_spg2_relaxed.cif,-1.8008626,KRb2WCl8_gen_output6_spg_2_2_struct_000013_spg2,2.0,1.4142135623730951
CrystalFormer-alex20,formula_KTbPr14_gen_output0_spg_38_38_struct_000013_spg38_relaxed.cif,-0.000983376,-0.0188254049596411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbPr14_gen_output0_spg_38_38_struct_000013_spg38_relaxed.cif,0.046299905,KTbPr14_gen_output0_spg_38_38_struct_000013_spg38,12.0,0.0
CrystalFormer-alex20,formula_KPaBiCl6_gen_output0_spg_163_163_struct_000058_spg163_relaxed.cif,0.9997486,-1.1205591528080474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPaBiCl6_gen_output0_spg_163_163_struct_000058_spg163_relaxed.cif,-2.060654,KPaBiCl6_gen_output0_spg_163_163_struct_000058_spg163,2.6666666666666665,2.357022603955158
CrystalFormer-alex20,formula_La2SmGe6_gen_output2_spg_191_191_struct_000021_spg191_relaxed.cif,-0.00031814724,-1.592392226627702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2SmGe6_gen_output2_spg_191_191_struct_000021_spg191_relaxed.cif,-0.67596114,La2SmGe6_gen_output2_spg_191_191_struct_000021_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_KPaVO3_gen_output0_spg_143_143_struct_000012_spg143_relaxed.cif,-6.585196e-05,-1.222495438408758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPaVO3_gen_output0_spg_143_143_struct_000012_spg143_relaxed.cif,-2.5343637,KPaVO3_gen_output0_spg_143_143_struct_000012_spg143,3.0,2.23606797749979
CrystalFormer-alex20,formula_KCr2CdO8_gen_output0_spg_147_147_struct_000030_spg147_relaxed.cif,0.99917924,-1.278768812412196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCr2CdO8_gen_output0_spg_147_147_struct_000030_spg147_relaxed.cif,-1.7340709,KCr2CdO8_gen_output0_spg_147_147_struct_000030_spg147,2.8333333333333335,3.210226714043037
CrystalFormer-alex20,formula_La(Tb2Cu)6_gen_output0_spg_204_204_struct_000046_spg204_relaxed.cif,0.00026965514,5.4326278443410646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(Tb2Cu)6_gen_output0_spg_204_204_struct_000046_spg204_relaxed.cif,-0.12239967,La(Tb2Cu)6_gen_output0_spg_204_204_struct_000046_spg204,1.5789473684210527,2.4562656609637963
CrystalFormer-alex20,formula_KLiAs_gen_output1_spg_72_72_struct_000044_spg72_relaxed.cif,0.9948847,-1.0844020038689917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiAs_gen_output1_spg_72_72_struct_000044_spg72_relaxed.cif,-0.57530344,KLiAs_gen_output1_spg_72_72_struct_000044_spg72,6.0,2.8284271247461903
CrystalFormer-alex20,formula_KRb2SnCl5_gen_output1_spg_36_36_struct_000040_spg36_relaxed.cif,1.0004948,-0.9058644347258196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2SnCl5_gen_output1_spg_36_36_struct_000040_spg36_relaxed.cif,-2.0538177,KRb2SnCl5_gen_output1_spg_36_36_struct_000040_spg36,3.4444444444444446,1.892154040658489
CrystalFormer-alex20,formula_KP2WO8_gen_output1_spg_148_148_struct_000032_spg148_relaxed.cif,1.0001734,-1.1419689574431768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KP2WO8_gen_output1_spg_148_148_struct_000032_spg148_relaxed.cif,-2.5625527,KP2WO8_gen_output1_spg_148_148_struct_000032_spg148,2.3333333333333335,1.9720265943665385
CrystalFormer-alex20,formula_KRbNa_gen_output0_spg_19_19_struct_000120_spg19_relaxed.cif,0.0012429617,-0.0197087129898559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbNa_gen_output0_spg_19_19_struct_000120_spg19_relaxed.cif,0.00048413873,KRbNa_gen_output0_spg_19_19_struct_000120_spg19,12.0,0.0
CrystalFormer-alex20,formula_KRbSrF5_gen_output2_spg_4_4_struct_000023_spg4_relaxed.cif,0.99949694,-1.2867277941013875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbSrF5_gen_output2_spg_4_4_struct_000023_spg4_relaxed.cif,-3.0831635,KRbSrF5_gen_output2_spg_4_4_struct_000023_spg4,3.375,1.4947825928876748
CrystalFormer-alex20,formula_KNa2CoBiHSe6_gen_output0_spg_4_4_struct_000099_spg4_relaxed.cif,0.9995086,-0.0244579042298182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNa2CoBiHSe6_gen_output0_spg_4_4_struct_000099_spg4_relaxed.cif,-0.78813004,KNa2CoBiHSe6_gen_output0_spg_4_4_struct_000099_spg4,2.5,1.5545631755148024
CrystalFormer-alex20,formula_KTi3(CO3)4_gen_output0_spg_155_155_struct_000126_spg155_relaxed.cif,0.03046814,1.295213372376655e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTi3(CO3)4_gen_output0_spg_155_155_struct_000126_spg155_relaxed.cif,-2.3466337,KTi3(CO3)4_gen_output0_spg_155_155_struct_000126_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_KTe2Au_gen_output0_spg_98_98_struct_000001_spg98_relaxed.cif,0.99808717,-2.099349648247053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTe2Au_gen_output0_spg_98_98_struct_000001_spg98_relaxed.cif,-0.5422882,KTe2Au_gen_output0_spg_98_98_struct_000001_spg98,2.0,1.224744871391589
CrystalFormer-alex20,formula_KLi3(NiCl3)4_gen_output0_spg_155_155_struct_000024_spg155_relaxed.cif,0.9994911,-0.7019345517172171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi3(NiCl3)4_gen_output0_spg_155_155_struct_000024_spg155_relaxed.cif,-1.439615,KLi3(NiCl3)4_gen_output0_spg_155_155_struct_000024_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_KYF4_gen_output2_spg_141_141_struct_000011_spg141_relaxed.cif,1.0001452,7.192912133811277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KYF4_gen_output2_spg_141_141_struct_000011_spg141_relaxed.cif,-3.9811497,KYF4_gen_output2_spg_141_141_struct_000011_spg141,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_KZn2MoF8_gen_output0_spg_155_155_struct_000175_spg155_relaxed.cif,1.0005419,-1.9761699033901727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KZn2MoF8_gen_output0_spg_155_155_struct_000175_spg155_relaxed.cif,-2.655788,KZn2MoF8_gen_output0_spg_155_155_struct_000175_spg155,2.8333333333333335,1.674979270186815
CrystalFormer-alex20,formula_KSrPSe3_gen_output0_spg_6_6_struct_000086_spg6_relaxed.cif,1.0014224,-0.2206288757863789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSrPSe3_gen_output0_spg_6_6_struct_000086_spg6_relaxed.cif,-1.2538427,KSrPSe3_gen_output0_spg_6_6_struct_000086_spg6,3.3333333333333335,2.1343747458109497
CrystalFormer-alex20,formula_KRbSrPmSe4_gen_output0_spg_74_74_struct_000052_spg74_relaxed.cif,0.9975747,-0.796495420047193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbSrPmSe4_gen_output0_spg_74_74_struct_000052_spg74_relaxed.cif,-1.8208576,KRbSrPmSe4_gen_output0_spg_74_74_struct_000052_spg74,4.5,1.5
CrystalFormer-alex20,formula_KLiO3_gen_output1_spg_7_7_struct_000007_spg7_relaxed.cif,1.002216,-0.3471784962262505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiO3_gen_output1_spg_7_7_struct_000007_spg7_relaxed.cif,-1.3353355,KLiO3_gen_output1_spg_7_7_struct_000007_spg7,2.6,1.624807680927192
CrystalFormer-alex20,formula_KSnBi_gen_output0_spg_186_186_struct_000032_spg186_relaxed.cif,0.9966601,-0.2071958917376274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSnBi_gen_output0_spg_186_186_struct_000032_spg186_relaxed.cif,-0.2495614,KSnBi_gen_output0_spg_186_186_struct_000032_spg186,4.0,1.4142135623730951
CrystalFormer-alex20,formula_KLi(CuI2)2_gen_output0_spg_23_23_struct_000000_spg23_relaxed.cif,0.9963777,-0.3333321821666961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLi(CuI2)2_gen_output0_spg_23_23_struct_000000_spg23_relaxed.cif,-0.8638729,KLi(CuI2)2_gen_output0_spg_23_23_struct_000000_spg23,2.75,2.277608394786075
CrystalFormer-alex20,formula_KFe2TcO6_gen_output0_spg_11_11_struct_000082_spg11_relaxed.cif,0.9975189,-4.148283374080991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KFe2TcO6_gen_output0_spg_11_11_struct_000082_spg11_relaxed.cif,-1.7757051,KFe2TcO6_gen_output0_spg_11_11_struct_000082_spg11,3.0,1.5491933384829668
CrystalFormer-alex20,formula_La(Tb3Sc2)2_gen_output0_spg_58_58_struct_000061_spg58_relaxed.cif,-0.0012792163,-1.3617377877919952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(Tb3Sc2)2_gen_output0_spg_58_58_struct_000061_spg58_relaxed.cif,0.080304906,La(Tb3Sc2)2_gen_output0_spg_58_58_struct_000061_spg58,6.0,0.9534625892455924
CrystalFormer-alex20,formula_La2Al5Pt3_gen_output1_spg_36_36_struct_000041_spg36_relaxed.cif,-0.0003908798,-0.0351147276327627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Al5Pt3_gen_output1_spg_36_36_struct_000041_spg36_relaxed.cif,-1.01472,La2Al5Pt3_gen_output1_spg_36_36_struct_000041_spg36,4.8,3.026549190084311
CrystalFormer-alex20,formula_KVS_gen_output0_spg_29_29_struct_000009_spg29_relaxed.cif,-0.0015902594,-0.0922175043831726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVS_gen_output0_spg_29_29_struct_000009_spg29_relaxed.cif,-1.0186996,KVS_gen_output0_spg_29_29_struct_000009_spg29,5.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_KPbSe2_gen_output0_spg_31_31_struct_000071_spg31_relaxed.cif,0.99753475,-2.8640636069574303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPbSe2_gen_output0_spg_31_31_struct_000071_spg31_relaxed.cif,-0.86314976,KPbSe2_gen_output0_spg_31_31_struct_000071_spg31,3.25,1.299038105676658
CrystalFormer-alex20,formula_La2Ho4TmTh_gen_output0_spg_47_47_struct_000023_spg47_relaxed.cif,-0.0007772334,-0.7300267606376342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Ho4TmTh_gen_output0_spg_47_47_struct_000023_spg47_relaxed.cif,0.01729986,La2Ho4TmTh_gen_output0_spg_47_47_struct_000023_spg47,12.0,0.0
CrystalFormer-alex20,formula_KRbIrO6_gen_output3_spg_5_5_struct_000028_spg5_relaxed.cif,-0.0012951493,-1.1268591922287732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbIrO6_gen_output3_spg_5_5_struct_000028_spg5_relaxed.cif,-1.3017607,KRbIrO6_gen_output3_spg_5_5_struct_000028_spg5,2.4444444444444446,2.1140330656044943
CrystalFormer-alex20,formula_KSrSeS4_gen_output0_spg_46_46_struct_000026_spg46_relaxed.cif,1.0006487,-5.625285060339304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSrSeS4_gen_output0_spg_46_46_struct_000026_spg46_relaxed.cif,-1.0679489,KSrSeS4_gen_output0_spg_46_46_struct_000026_spg46,3.4285714285714284,1.498298354528788
CrystalFormer-alex20,formula_KRbGeAs2_gen_output0_spg_67_67_struct_000006_spg67_relaxed.cif,0.99938583,-1.6618790396940668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbGeAs2_gen_output0_spg_67_67_struct_000006_spg67_relaxed.cif,-0.33468783,KRbGeAs2_gen_output0_spg_67_67_struct_000006_spg67,2.8,0.9797958971132713
CrystalFormer-alex20,formula_KLaI_gen_output5_spg_166_166_struct_000094_spg166_relaxed.cif,-0.00084417686,-6.348547819734224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLaI_gen_output5_spg_166_166_struct_000094_spg166_relaxed.cif,-0.68860984,KLaI_gen_output5_spg_166_166_struct_000094_spg166,5.0,2.8284271247461903
CrystalFormer-alex20,formula_KVF6_gen_output0_spg_132_132_struct_000002_spg132_relaxed.cif,0.0023023188,-3.0992156612786145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVF6_gen_output0_spg_132_132_struct_000002_spg132_relaxed.cif,-2.9914284,KVF6_gen_output0_spg_132_132_struct_000002_spg132,2.0,1.8027756377319946
CrystalFormer-alex20,formula_La2Al3In4_gen_output0_spg_64_64_struct_000038_spg64_relaxed.cif,0.0007367879,-1.2820276880966803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Al3In4_gen_output0_spg_64_64_struct_000038_spg64_relaxed.cif,-0.38207257,La2Al3In4_gen_output0_spg_64_64_struct_000038_spg64,5.777777777777778,2.4393887111222385
CrystalFormer-alex20,formula_La2TbZn6_gen_output3_spg_191_191_struct_000034_spg191_relaxed.cif,-0.0016238093,-1.3767176188085286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2TbZn6_gen_output3_spg_191_191_struct_000034_spg191_relaxed.cif,-0.37209117,La2TbZn6_gen_output3_spg_191_191_struct_000034_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_KI_gen_output0_spg_19_19_struct_000112_spg19_relaxed.cif,0.998109,-8.811947229868625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KI_gen_output0_spg_19_19_struct_000112_spg19_relaxed.cif,-1.5644747,KI_gen_output0_spg_19_19_struct_000112_spg19,6.0,0.0
CrystalFormer-alex20,formula_KSrYI6_gen_output0_spg_163_163_struct_000000_spg163_relaxed.cif,0.99966085,-1.030816914645886e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSrYI6_gen_output0_spg_163_163_struct_000000_spg163_relaxed.cif,-1.7919239,KSrYI6_gen_output0_spg_163_163_struct_000000_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KTeAu_gen_output0_spg_84_84_struct_000017_spg84_relaxed.cif,-0.0023957007,-6.104538374423404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTeAu_gen_output0_spg_84_84_struct_000017_spg84_relaxed.cif,-0.6790259,KTeAu_gen_output0_spg_84_84_struct_000017_spg84,4.333333333333333,1.8856180831641267
CrystalFormer-alex20,formula_La2(NiPt)5_gen_output0_spg_47_47_struct_000008_spg47_relaxed.cif,-0.0004239753,-9.534932319887633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2(NiPt)5_gen_output0_spg_47_47_struct_000008_spg47_relaxed.cif,-0.6434382,La2(NiPt)5_gen_output0_spg_47_47_struct_000008_spg47,7.333333333333333,1.247219128924647
CrystalFormer-alex20,formula_KRbTe_gen_output0_spg_66_66_struct_000025_spg66_relaxed.cif,1.0073717,-0.2745047882414164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbTe_gen_output0_spg_66_66_struct_000025_spg66_relaxed.cif,-1.0779701,KRbTe_gen_output0_spg_66_66_struct_000025_spg66,2.6666666666666665,1.699673171197595
CrystalFormer-alex20,formula_KTe2Se_gen_output0_spg_41_41_struct_000017_spg41_relaxed.cif,0.99894464,-0.0310160950309347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTe2Se_gen_output0_spg_41_41_struct_000017_spg41_relaxed.cif,-0.33531293,KTe2Se_gen_output0_spg_41_41_struct_000017_spg41,1.5,0.5
CrystalFormer-alex20,formula_La(HfGa3)2_gen_output2_spg_191_191_struct_000052_spg191_relaxed.cif,-0.0013425946,-1.0210961823086455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(HfGa3)2_gen_output2_spg_191_191_struct_000052_spg191_relaxed.cif,-0.5186412,La(HfGa3)2_gen_output2_spg_191_191_struct_000052_spg191,6.222222222222222,4.589305872902974
CrystalFormer-alex20,formula_KVS4_gen_output0_spg_198_198_struct_000158_spg198_relaxed.cif,0.9984127,-6.084739871565391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVS4_gen_output0_spg_198_198_struct_000158_spg198_relaxed.cif,-1.0408694,KVS4_gen_output0_spg_198_198_struct_000158_spg198,2.6666666666666665,0.7453559924999298
CrystalFormer-alex20,formula_La2Al6In_gen_output3_spg_191_191_struct_000080_spg191_relaxed.cif,0.00045840442,-1.404182573452443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2Al6In_gen_output3_spg_191_191_struct_000080_spg191_relaxed.cif,-0.34840447,La2Al6In_gen_output3_spg_191_191_struct_000080_spg191,6.0,4.242640687119285
CrystalFormer-alex20,formula_KSnBr3_gen_output0_spg_161_161_struct_000067_spg161_relaxed.cif,0.998219,-0.0877487225451197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSnBr3_gen_output0_spg_161_161_struct_000067_spg161_relaxed.cif,-1.5569524,KSnBr3_gen_output0_spg_161_161_struct_000067_spg161,2.4,1.9595917942265422
CrystalFormer-alex20,formula_La2SiH6_gen_output0_spg_128_128_struct_000015_spg128_relaxed.cif,0.00036385283,-1.8222639690291453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2SiH6_gen_output0_spg_128_128_struct_000015_spg128_relaxed.cif,-0.6537604,La2SiH6_gen_output0_spg_128_128_struct_000015_spg128,4.666666666666667,3.559026084010437
CrystalFormer-alex20,formula_KRb2F2_gen_output0_spg_41_41_struct_000009_spg41_relaxed.cif,0.9966215,-1.441100775162666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2F2_gen_output0_spg_41_41_struct_000009_spg41_relaxed.cif,-2.4605076,KRb2F2_gen_output0_spg_41_41_struct_000009_spg41,3.2,0.7483314773547883
CrystalFormer-alex20,formula_KRb2HgI3_gen_output0_spg_3_3_struct_000028_spg3_relaxed.cif,0.9963505,-0.5246063591082833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2HgI3_gen_output0_spg_3_3_struct_000028_spg3_relaxed.cif,-1.3798958,KRb2HgI3_gen_output0_spg_3_3_struct_000028_spg3,2.4285714285714284,0.9035079029052513
CrystalFormer-alex20,formula_KRb2PdSe4_gen_output1_spg_5_5_struct_000042_spg5_relaxed.cif,0.9977746,-1.083055532305562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2PdSe4_gen_output1_spg_5_5_struct_000042_spg5_relaxed.cif,-0.9580668,KRb2PdSe4_gen_output1_spg_5_5_struct_000042_spg5,2.5,1.5
CrystalFormer-alex20,formula_KZnPd_gen_output0_spg_198_198_struct_000022_spg198_relaxed.cif,-0.0011826642,-0.357767058261539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KZnPd_gen_output0_spg_198_198_struct_000022_spg198_relaxed.cif,-0.22254422,KZnPd_gen_output0_spg_198_198_struct_000022_spg198,4.666666666666667,2.357022603955158
CrystalFormer-alex20,formula_KRb(HgI3)2_gen_output5_spg_1_1_struct_000027_spg1_relaxed.cif,0.9981371,-0.0527321359383988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb(HgI3)2_gen_output5_spg_1_1_struct_000027_spg1_relaxed.cif,-0.87474287,KRb(HgI3)2_gen_output5_spg_1_1_struct_000027_spg1,2.1,1.374772708486752
CrystalFormer-alex20,formula_KHClO_gen_output0_spg_186_186_struct_000058_spg186_relaxed.cif,1.0013968,-8.810978252797078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KHClO_gen_output0_spg_186_186_struct_000058_spg186_relaxed.cif,-1.6647319,KHClO_gen_output0_spg_186_186_struct_000058_spg186,2.25,1.299038105676658
CrystalFormer-alex20,formula_KLiCdO3_gen_output0_spg_40_40_struct_000029_spg40_relaxed.cif,1.0020242,-20.796707669358536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KLiCdO3_gen_output0_spg_40_40_struct_000029_spg40_relaxed.cif,-0.5997432,KLiCdO3_gen_output0_spg_40_40_struct_000029_spg40,2.8333333333333335,1.4624940645653537
CrystalFormer-alex20,formula_KTbTe2_gen_output10_spg_194_194_struct_000034_spg194_relaxed.cif,0.9984931,-4.2365995240070974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbTe2_gen_output10_spg_194_194_struct_000034_spg194_relaxed.cif,-1.5202557,KTbTe2_gen_output10_spg_194_194_struct_000034_spg194,4.5,1.5
CrystalFormer-alex20,formula_KSmMgI6_gen_output0_spg_163_163_struct_000007_spg163_relaxed.cif,0.9961467,-6.117854060416027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSmMgI6_gen_output0_spg_163_163_struct_000007_spg163_relaxed.cif,-1.5047908,KSmMgI6_gen_output0_spg_163_163_struct_000007_spg163,3.3333333333333335,1.8856180831641267
CrystalFormer-alex20,formula_KV2CdO11_gen_output0_spg_150_150_struct_000009_spg150_relaxed.cif,1.0009096,-22.03272310624804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KV2CdO11_gen_output0_spg_150_150_struct_000009_spg150_relaxed.cif,-1.0913135,KV2CdO11_gen_output0_spg_150_150_struct_000009_spg150,2.8,2.785677655436823
CrystalFormer-alex20,formula_KTeSe3_gen_output0_spg_4_4_struct_000053_spg4_relaxed.cif,0.99854636,-0.1451131027832863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTeSe3_gen_output0_spg_4_4_struct_000053_spg4_relaxed.cif,-0.49616995,KTeSe3_gen_output0_spg_4_4_struct_000053_spg4,2.6,2.727636339397171
CrystalFormer-alex20,formula_KHg3Se4_gen_output0_spg_223_223_struct_000049_spg223_relaxed.cif,0.0005546026,-2.4517051118810778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KHg3Se4_gen_output0_spg_223_223_struct_000049_spg223_relaxed.cif,-0.36513823,KHg3Se4_gen_output0_spg_223_223_struct_000049_spg223,4.0,1.5811388300841898
CrystalFormer-alex20,formula_KInTe2_gen_output0_spg_121_121_struct_000064_spg121_relaxed.cif,0.9996495,-8.126784971936093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KInTe2_gen_output0_spg_121_121_struct_000064_spg121_relaxed.cif,-0.6969756,KInTe2_gen_output0_spg_121_121_struct_000064_spg121,4.5,3.278719262151
CrystalFormer-alex20,formula_KRb5Na_gen_output1_spg_8_8_struct_000050_spg8_relaxed.cif,0.0018052384,-0.1519340172677296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb5Na_gen_output1_spg_8_8_struct_000050_spg8_relaxed.cif,0.051914617,KRb5Na_gen_output1_spg_8_8_struct_000050_spg8,3.857142857142857,2.030381486221699
CrystalFormer-alex20,formula_La2SiNi16_gen_output0_spg_160_160_struct_000015_spg160_relaxed.cif,-0.0006685592,-1.340752229837603e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2SiNi16_gen_output0_spg_160_160_struct_000015_spg160_relaxed.cif,-0.26851657,La2SiNi16_gen_output0_spg_160_160_struct_000015_spg160,8.736842105263158,3.850387612246712
CrystalFormer-alex20,formula_La12Pr2Dy_gen_output0_spg_147_147_struct_000055_spg147_relaxed.cif,-0.0008705035,-5.2809897229296767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La12Pr2Dy_gen_output0_spg_147_147_struct_000055_spg147_relaxed.cif,0.087937355,La12Pr2Dy_gen_output0_spg_147_147_struct_000055_spg147,7.6,1.2000000000000002
CrystalFormer-alex20,formula_KPaV_gen_output0_spg_131_131_struct_000025_spg131_relaxed.cif,-0.00040330738,-1.0476472614330978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KPaV_gen_output0_spg_131_131_struct_000025_spg131_relaxed.cif,0.83428466,KPaV_gen_output0_spg_131_131_struct_000025_spg131,6.666666666666667,0.9428090415820634
CrystalFormer-alex20,formula_KVS3_gen_output2_spg_2_2_struct_000068_spg2_relaxed.cif,0.9983039,-0.0830288117435895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVS3_gen_output2_spg_2_2_struct_000068_spg2_relaxed.cif,-1.3140901,KVS3_gen_output2_spg_2_2_struct_000068_spg2,2.8,1.9390719429665317
CrystalFormer-alex20,formula_KTe3_gen_output0_spg_33_33_struct_000053_spg33_relaxed.cif,0.9984894,-0.4967443219846195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTe3_gen_output0_spg_33_33_struct_000053_spg33_relaxed.cif,-0.53927267,KTe3_gen_output0_spg_33_33_struct_000053_spg33,2.5,1.118033988749895
CrystalFormer-alex20,formula_KMgSbTe3_gen_output0_spg_11_11_struct_000026_spg11_relaxed.cif,0.9990368,-7.280320417941164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KMgSbTe3_gen_output0_spg_11_11_struct_000026_spg11_relaxed.cif,-0.8187535,KMgSbTe3_gen_output0_spg_11_11_struct_000026_spg11,3.5,1.8027756377319946
CrystalFormer-alex20,formula_KCr3(CO3)4_gen_output0_spg_155_155_struct_000009_spg155_relaxed.cif,1.0004292,-8.541755206501536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCr3(CO3)4_gen_output0_spg_155_155_struct_000009_spg155_relaxed.cif,-2.004489,KCr3(CO3)4_gen_output0_spg_155_155_struct_000009_spg155,2.4,1.9595917942265426
CrystalFormer-alex20,formula_La2In9Au4_gen_output5_spg_71_71_struct_000096_spg71_relaxed.cif,0.00022288412,-1.2581819567441888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2In9Au4_gen_output5_spg_71_71_struct_000096_spg71_relaxed.cif,-0.31590873,La2In9Au4_gen_output5_spg_71_71_struct_000096_spg71,5.866666666666666,1.1469767022723505
CrystalFormer-alex20,formula_KNaCaFeF8_gen_output0_spg_1_1_struct_000052_spg1_relaxed.cif,0.999987,-1.4731046346903027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaCaFeF8_gen_output0_spg_1_1_struct_000052_spg1_relaxed.cif,-3.0756645,KNaCaFeF8_gen_output0_spg_1_1_struct_000052_spg1,2.6666666666666665,2.3570226039551585
CrystalFormer-alex20,formula_KCuAgS2_gen_output0_spg_13_13_struct_000148_spg13_relaxed.cif,1.0003315,4.68493053211143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCuAgS2_gen_output0_spg_13_13_struct_000148_spg13_relaxed.cif,-0.74593127,KCuAgS2_gen_output0_spg_13_13_struct_000148_spg13,2.8,1.9390719429665317
CrystalFormer-alex20,formula_KHgI2_gen_output0_spg_42_42_struct_000051_spg42_relaxed.cif,0.9979681,-1.5201753820906283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KHgI2_gen_output0_spg_42_42_struct_000051_spg42_relaxed.cif,-0.4434333,KHgI2_gen_output0_spg_42_42_struct_000051_spg42,2.5,0.8660254037844386
CrystalFormer-alex20,formula_KTbO_gen_output1_spg_141_141_struct_000088_spg141_relaxed.cif,-6.714463e-05,-1.0976703801902896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KTbO_gen_output1_spg_141_141_struct_000088_spg141_relaxed.cif,-1.999663,KTbO_gen_output1_spg_141_141_struct_000088_spg141,2.0,0.0
CrystalFormer-alex20,formula_KSr(BiPb)2_gen_output0_spg_164_164_struct_000191_spg164_relaxed.cif,0.00018449873,-0.2002807559447259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSr(BiPb)2_gen_output0_spg_164_164_struct_000191_spg164_relaxed.cif,-0.408808,KSr(BiPb)2_gen_output0_spg_164_164_struct_000191_spg164,7.0,4.281744192888376
CrystalFormer-alex20,formula_KNaO4_gen_output1_spg_7_7_struct_000008_spg7_relaxed.cif,-0.0011989921,-0.0886555041669732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaO4_gen_output1_spg_7_7_struct_000008_spg7_relaxed.cif,-1.2039574,KNaO4_gen_output1_spg_7_7_struct_000008_spg7,3.3333333333333335,3.4960294939005054
CrystalFormer-alex20,formula_KZnCdGa2Cu_gen_output0_spg_6_6_struct_000066_spg6_relaxed.cif,-0.00079628825,-1.2613818597393351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KZnCdGa2Cu_gen_output0_spg_6_6_struct_000066_spg6_relaxed.cif,-0.124078155,KZnCdGa2Cu_gen_output0_spg_6_6_struct_000066_spg6,5.0,1.632993161855452
CrystalFormer-alex20,formula_KRb2Na_gen_output1_spg_6_6_struct_000027_spg6_relaxed.cif,-0.00034675002,-0.1813047357737961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRb2Na_gen_output1_spg_6_6_struct_000027_spg6_relaxed.cif,0.034033492,KRb2Na_gen_output1_spg_6_6_struct_000027_spg6,6.5,0.8660254037844386
CrystalFormer-alex20,formula_La2ScZn3Pt4_gen_output0_spg_115_115_struct_000082_spg115_relaxed.cif,-0.0016693585,-0.0426133707868264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2ScZn3Pt4_gen_output0_spg_115_115_struct_000082_spg115_relaxed.cif,-0.9476031,La2ScZn3Pt4_gen_output0_spg_115_115_struct_000082_spg115,6.0,3.03315017762062
CrystalFormer-alex20,formula_KHRuO7_gen_output6_spg_1_1_struct_000037_spg1_relaxed.cif,0.9934802,-0.574705920729571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KHRuO7_gen_output6_spg_1_1_struct_000037_spg1_relaxed.cif,-1.0769131,KHRuO7_gen_output6_spg_1_1_struct_000037_spg1,1.3,0.6403124237432849
CrystalFormer-alex20,formula_KVCu2F5_gen_output0_spg_150_150_struct_000055_spg150_relaxed.cif,0.0017645955,-6.865895914684997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KVCu2F5_gen_output0_spg_150_150_struct_000055_spg150_relaxed.cif,-1.7855781,KVCu2F5_gen_output0_spg_150_150_struct_000055_spg150,3.111111111111111,1.8525924445036743
CrystalFormer-alex20,formula_KSnSe3_gen_output0_spg_161_161_struct_000100_spg161_relaxed.cif,0.9996581,-1.111582058517201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSnSe3_gen_output0_spg_161_161_struct_000100_spg161_relaxed.cif,-0.5918543,KSnSe3_gen_output0_spg_161_161_struct_000100_spg161,3.0,3.0983866769659336
CrystalFormer-alex20,formula_KNaTlSe4_gen_output0_spg_22_22_struct_000002_spg22_relaxed.cif,0.98593485,-0.595782980774531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KNaTlSe4_gen_output0_spg_22_22_struct_000002_spg22_relaxed.cif,-0.67637265,KNaTlSe4_gen_output0_spg_22_22_struct_000002_spg22,2.2857142857142856,1.4846149779161806
CrystalFormer-alex20,formula_KSmAgI5_gen_output4_spg_15_15_struct_000002_spg15_relaxed.cif,0.9983655,-0.4976911664126123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSmAgI5_gen_output4_spg_15_15_struct_000002_spg15_relaxed.cif,-1.3186554,KSmAgI5_gen_output4_spg_15_15_struct_000002_spg15,3.125,1.5360257159305635
CrystalFormer-alex20,formula_KSi2Bi2O7_gen_output0_spg_155_155_struct_000170_spg155_relaxed.cif,1.0002443,-0.7045525342732503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KSi2Bi2O7_gen_output0_spg_155_155_struct_000170_spg155_relaxed.cif,-2.4951653,KSi2Bi2O7_gen_output0_spg_155_155_struct_000170_spg155,2.3333333333333335,1.5986105077709063
CrystalFormer-alex20,formula_KRbHg3_gen_output0_spg_11_11_struct_000271_spg11_relaxed.cif,-0.001966808,-7.843051492402495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KRbHg3_gen_output0_spg_11_11_struct_000271_spg11_relaxed.cif,-0.26566383,KRbHg3_gen_output0_spg_11_11_struct_000271_spg11,4.8,0.9797958971132713
CrystalFormer-alex20,formula_KFeSeBr_gen_output0_spg_6_6_struct_000065_spg6_relaxed.cif,0.99542224,-0.3810823248725729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KFeSeBr_gen_output0_spg_6_6_struct_000065_spg6_relaxed.cif,-1.1087793,KFeSeBr_gen_output0_spg_6_6_struct_000065_spg6,3.0,1.8708286933869707
CrystalFormer-alex20,formula_KV2O_gen_output0_spg_51_51_struct_000072_spg51_relaxed.cif,-0.0025617108,-10.253202533852855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KV2O_gen_output0_spg_51_51_struct_000072_spg51_relaxed.cif,-0.039379507,KV2O_gen_output0_spg_51_51_struct_000072_spg51,2.0,0.0
CrystalFormer-alex20,formula_La(PmSc)4_gen_output0_spg_139_139_struct_000022_spg139_relaxed.cif,-0.0015888996,-0.9356755386987068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La(PmSc)4_gen_output0_spg_139_139_struct_000022_spg139_relaxed.cif,0.0063157976,La(PmSc)4_gen_output0_spg_139_139_struct_000022_spg139,12.0,0.0
CrystalFormer-alex20,formula_La2DySn2_gen_output2_spg_127_127_struct_000029_spg127_relaxed.cif,-2.316013e-05,-5.1590348322428696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_La2DySn2_gen_output2_spg_127_127_struct_000029_spg127_relaxed.cif,-0.76067626,La2DySn2_gen_output2_spg_127_127_struct_000029_spg127,6.8,1.9390719429665317
CrystalFormer-alex20,formula_KCeOsSe3_gen_output3_spg_63_63_struct_000048_spg63_relaxed.cif,1.0004467,-0.4148450780922617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/alex20/relaxed/gpu2_part2/formula_KCeOsSe3_gen_output3_spg_63_63_struct_000048_spg63_relaxed.cif,-1.4187816,KCeOsSe3_gen_output3_spg_63_63_struct_000048_spg63,3.3333333333333335,2.1343747458109497
CrystalFormer-mp20,formula_InNi6_group_160_000074_relaxed.cif,0.0010931157,-1.992471950997744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InNi6_group_160_000074_relaxed.cif,0.503104,InNi6_group_160_000074,7.714285714285714,1.7496355305594127
CrystalFormer-mp20,formula_HfN4_group_164_000344_relaxed.cif,0.0010514855,-1.802999931487695e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfN4_group_164_000344_relaxed.cif,1.4272649,HfN4_group_164_000344,4.8,1.469693845669907
CrystalFormer-mp20,formula_K(H2O)2_group_2_000063_relaxed.cif,0.99734616,-0.3351458162292144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K(H2O)2_group_2_000063_relaxed.cif,-1.6771622,K(H2O)2_group_2_000063,1.5714285714285714,0.7284313590846836
CrystalFormer-mp20,formula_In4Cu_group_59_000050_relaxed.cif,-0.0008897856,-1.203756590755955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In4Cu_group_59_000050_relaxed.cif,0.015941441,In4Cu_group_59_000050,4.0,2.1908902300206643
CrystalFormer-mp20,formula_Ge6Ru7_group_229_000009_relaxed.cif,-0.0008836128,-2.715436764253515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge6Ru7_group_229_000009_relaxed.cif,-0.26573277,Ge6Ru7_group_229_000009,6.461538461538462,1.4472990555559062
CrystalFormer-mp20,formula_KMnO4_group_164_000149_relaxed.cif,1.0001808,-0.909563320641313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KMnO4_group_164_000149_relaxed.cif,-1.4901147,KMnO4_group_164_000149,2.3333333333333335,1.9720265943665387
CrystalFormer-mp20,formula_GdCu_group_28_000000_relaxed.cif,-0.0004500933,-2.735828395892861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdCu_group_28_000000_relaxed.cif,0.7330229,GdCu_group_28_000000,4.0,0.0
CrystalFormer-mp20,formula_HfTiGaCu_group_129_000227_relaxed.cif,-0.0010216832,-2.738056227711475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfTiGaCu_group_129_000227_relaxed.cif,-0.35102132,HfTiGaCu_group_129_000227,7.5,2.0615528128088303
CrystalFormer-mp20,formula_GdRu2_group_227_000168_relaxed.cif,-0.0005686395,1.8292486168496304e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdRu2_group_227_000168_relaxed.cif,-0.24598722,GdRu2_group_227_000168,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_K2YbMoO6_group_225_002086_relaxed.cif,0.0024964102,-5.40964117298443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2YbMoO6_group_225_002086_relaxed.cif,-2.3196163,K2YbMoO6_group_225_002086,4.2,4.354308211415448
CrystalFormer-mp20,formula_InPbC2NO3_group_2_000440_relaxed.cif,1.0006621,-3.910807207606736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InPbC2NO3_group_2_000440_relaxed.cif,-0.6699954,InPbC2NO3_group_2_000440,1.75,1.299038105676658
CrystalFormer-mp20,formula_KCoMoO2_group_2_000430_relaxed.cif,0.9986944,5.4457901721031465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCoMoO2_group_2_000430_relaxed.cif,-1.3004061,KCoMoO2_group_2_000430,2.2,0.9797958971132713
CrystalFormer-mp20,formula_HfPt_group_190_000006_relaxed.cif,-0.0007328391,-1.6471213534728624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfPt_group_190_000006_relaxed.cif,-0.089508824,HfPt_group_190_000006,4.333333333333333,0.7453559924999298
CrystalFormer-mp20,formula_HfThU2CuSi3_group_115_000039_relaxed.cif,0.00026442483,-1.9620228745319748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfThU2CuSi3_group_115_000039_relaxed.cif,-0.30583882,HfThU2CuSi3_group_115_000039,11.0,1.7320508075688772
CrystalFormer-mp20,formula_GdY2Zn2As_group_107_000066_relaxed.cif,-0.0025005043,-2.796324577393717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdY2Zn2As_group_107_000066_relaxed.cif,-0.60697913,GdY2Zn2As_group_107_000066,4.0,2.0
CrystalFormer-mp20,formula_KAs_group_20_000012_relaxed.cif,0.9993863,-1.4565200239267615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KAs_group_20_000012_relaxed.cif,-0.33079475,KAs_group_20_000012,2.0,0.0
CrystalFormer-mp20,formula_Hf(TiAl2)2_group_118_000004_relaxed.cif,-0.00036083162,-5.535573405204953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf(TiAl2)2_group_118_000004_relaxed.cif,0.0986163,Hf(TiAl2)2_group_118_000004,5.142857142857143,1.4568627181693672
CrystalFormer-mp20,formula_HfN2_group_227_000148_relaxed.cif,0.0002262555,-18.1672821644706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfN2_group_227_000148_relaxed.cif,0.7013966,HfN2_group_227_000148,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_Ir2W_group_51_000014_relaxed.cif,-0.00074091554,-8.485178183412338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ir2W_group_51_000014_relaxed.cif,-0.34940034,Ir2W_group_51_000014,10.666666666666666,0.9428090415820634
CrystalFormer-mp20,formula_HfGa2Cu7Sn2_group_47_000050_relaxed.cif,0.00025491416,-3.4125713457795634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfGa2Cu7Sn2_group_47_000050_relaxed.cif,0.016241893,HfGa2Cu7Sn2_group_47_000050,4.666666666666667,1.748014746950253
CrystalFormer-mp20,formula_K2CdS2_group_186_000125_relaxed.cif,1.0008116,-2.794138885514032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2CdS2_group_186_000125_relaxed.cif,-0.7804576,K2CdS2_group_186_000125,2.4,1.9595917942265424
CrystalFormer-mp20,formula_K2CuO12_group_65_000053_relaxed.cif,-0.0032148026,-2.744481505734941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2CuO12_group_65_000053_relaxed.cif,-0.4882261,K2CuO12_group_65_000053,2.6666666666666665,2.1499353995462798
CrystalFormer-mp20,formula_Hf2CuSnGe_group_129_000259_relaxed.cif,2.5521964e-05,-2.601244744172009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2CuSnGe_group_129_000259_relaxed.cif,-0.27634016,Hf2CuSnGe_group_129_000259,5.6,1.9595917942265426
CrystalFormer-mp20,formula_GdMnBiO4_group_26_000033_relaxed.cif,1.0015861,-1.7567396788032696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdMnBiO4_group_26_000033_relaxed.cif,-2.381703,GdMnBiO4_group_26_000033,2.857142857142857,1.7261494247992246
CrystalFormer-mp20,formula_KBiO10_group_164_000170_relaxed.cif,-0.002343256,-2.5150632477740995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KBiO10_group_164_000170_relaxed.cif,-0.4775113,KBiO10_group_164_000170,2.5,3.730504880933232
CrystalFormer-mp20,formula_K3Bi4Sb_group_87_000025_relaxed.cif,0.993734,-0.9710741363705157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3Bi4Sb_group_87_000025_relaxed.cif,-0.30368972,K3Bi4Sb_group_87_000025,3.0,1.0
CrystalFormer-mp20,formula_GePt10_group_189_000048_relaxed.cif,-0.00074107945,-2.180040008370478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GePt10_group_189_000048_relaxed.cif,0.15301883,GePt10_group_189_000048,4.0,1.1281521496355325
CrystalFormer-mp20,formula_K3C_group_176_000025_relaxed.cif,0.0016706809,-2.631056099363188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3C_group_176_000025_relaxed.cif,1.4613054,K3C_group_176_000025,4.5,2.598076211353316
CrystalFormer-mp20,formula_KNaCdGe_group_186_000072_relaxed.cif,-0.0009650402,-0.8039091262902183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaCdGe_group_186_000072_relaxed.cif,-0.014095277,KNaCdGe_group_186_000072,3.5,1.8027756377319946
CrystalFormer-mp20,formula_Ge3W(NO2)3_group_146_000047_relaxed.cif,0.0005938895,-1.932584624070299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge3W(NO2)3_group_146_000047_relaxed.cif,-0.51365626,Ge3W(NO2)3_group_146_000047,1.6153846153846154,0.6249260311258431
CrystalFormer-mp20,formula_In2SbSeS_group_31_000056_relaxed.cif,0.0005153045,-1.2106915709642074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2SbSeS_group_31_000056_relaxed.cif,-0.5123601,In2SbSeS_group_31_000056,3.2,0.7483314773547882
CrystalFormer-mp20,formula_Gd_group_62_000283_relaxed.cif,-0.0008620322,-1.916973540885764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Gd_group_62_000283_relaxed.cif,-0.6550052,Gd_group_62_000283,10.0,0.0
CrystalFormer-mp20,formula_KNa2(CuO)4_group_123_000197_relaxed.cif,0.0015652739,-8.63558672120253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa2(CuO)4_group_123_000197_relaxed.cif,-1.008342,KNa2(CuO)4_group_123_000197,3.3636363636363638,2.403509830254961
CrystalFormer-mp20,formula_In_group_194_000221_relaxed.cif,-0.0007632002,-3.359723549250094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In_group_194_000221_relaxed.cif,0.0183876,In_group_194_000221,12.0,0.0
CrystalFormer-mp20,formula_InGaCuS2_group_31_000057_relaxed.cif,0.9995265,-0.4919266859257822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InGaCuS2_group_31_000057_relaxed.cif,-0.65717566,InGaCuS2_group_31_000057,3.8,0.7483314773547882
CrystalFormer-mp20,formula_Hf2N5O_group_2_000271_relaxed.cif,0.9989691,-0.8401383197658127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2N5O_group_2_000271_relaxed.cif,-0.8707211,Hf2N5O_group_2_000271,2.125,1.7633419974582356
CrystalFormer-mp20,formula_Ge2Os_group_227_000197_relaxed.cif,-0.00079987943,-0.2793889970948472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge2Os_group_227_000197_relaxed.cif,0.589252,Ge2Os_group_227_000197,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_K3As5_group_97_000020_relaxed.cif,-0.0006771162,-5.7034558356606215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3As5_group_97_000020_relaxed.cif,0.21265376,K3As5_group_97_000020,2.0,0.0
CrystalFormer-mp20,formula_In4Ga4Te5_group_12_000290_relaxed.cif,-0.0015518554,-1.0089872915333097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In4Ga4Te5_group_12_000290_relaxed.cif,-0.12336162,In4Ga4Te5_group_12_000290,5.230769230769231,1.1200169060431566
CrystalFormer-mp20,formula_Hf2Al4Ir_group_127_000009_relaxed.cif,0.00018792972,-1.584581528783165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2Al4Ir_group_127_000009_relaxed.cif,-0.68496466,Hf2Al4Ir_group_127_000009,6.0,3.585685828003181
CrystalFormer-mp20,formula_KBiO6_group_166_000353_relaxed.cif,0.997046,-4.151896291938812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KBiO6_group_166_000353_relaxed.cif,-0.4592796,KBiO6_group_166_000353,2.25,2.165063509461097
CrystalFormer-mp20,formula_Hf2Sc2Al3Si5_group_187_000197_relaxed.cif,-0.00042365864,-5.15236302682048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2Sc2Al3Si5_group_187_000197_relaxed.cif,-0.42096397,Hf2Sc2Al3Si5_group_187_000197,5.166666666666667,3.387066905483596
CrystalFormer-mp20,formula_In2CuSn4Pt_group_10_000044_relaxed.cif,0.0007146038,-0.4871841910523456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2CuSn4Pt_group_10_000044_relaxed.cif,-0.17329319,In2CuSn4Pt_group_10_000044,3.25,1.6393596310755
CrystalFormer-mp20,formula_Ho2CoO6_group_123_000241_relaxed.cif,-0.00047325715,-7.559504671505151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho2CoO6_group_123_000241_relaxed.cif,-2.0727198,Ho2CoO6_group_123_000241,4.0,2.0
CrystalFormer-mp20,formula_KNaFeWO10_group_82_000082_relaxed.cif,0.99762833,-11.481868391776246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaFeWO10_group_82_000082_relaxed.cif,-0.8734052,KNaFeWO10_group_82_000082,3.4285714285714284,3.0639443699324596
CrystalFormer-mp20,formula_GdAl2Zn(GaNi)6_group_191_000174_relaxed.cif,-0.0009159669,-1.3668838682329765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdAl2Zn(GaNi)6_group_191_000174_relaxed.cif,-0.44442287,GdAl2Zn(GaNi)6_group_191_000174,6.5,3.640054944640259
CrystalFormer-mp20,formula_KMoO_group_11_000168_relaxed.cif,0.00018609315,-7.840337795103171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KMoO_group_11_000168_relaxed.cif,-0.51039684,KMoO_group_11_000168,2.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_InNi2_group_139_000292_relaxed.cif,0.00019479915,-3.3014447572435097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InNi2_group_139_000292_relaxed.cif,0.8434931,InNi2_group_139_000292,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_HfNi6_group_166_000315_relaxed.cif,0.00015868992,-2.9760613239102205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfNi6_group_166_000315_relaxed.cif,0.8222647,HfNi6_group_166_000315,6.857142857142857,0.34992710611188266
CrystalFormer-mp20,formula_H2_group_19_000028_relaxed.cif,0.9990506,-84.68382813146894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_H2_group_19_000028_relaxed.cif,-0.14764184,H2_group_19_000028,2.0,0.0
CrystalFormer-mp20,formula_K3BO5_group_190_000009_relaxed.cif,0.99477303,-13.900974636549224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3BO5_group_190_000009_relaxed.cif,-0.7889677,K3BO5_group_190_000009,1.7777777777777777,0.41573970964154905
CrystalFormer-mp20,formula_Hf(Ga2Si)2_group_119_000078_relaxed.cif,0.0030196458,-4.36719166901344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf(Ga2Si)2_group_119_000078_relaxed.cif,-0.03412354,Hf(Ga2Si)2_group_119_000078,6.285714285714286,2.602981022612657
CrystalFormer-mp20,formula_K2AgSb5_group_87_000042_relaxed.cif,0.99970186,-3.15399117299222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2AgSb5_group_87_000042_relaxed.cif,-0.33092085,K2AgSb5_group_87_000042,3.5,0.5
CrystalFormer-mp20,formula_InNi3_group_221_000271_relaxed.cif,0.0004466772,-8.663806406331627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InNi3_group_221_000271_relaxed.cif,-0.08198534,InNi3_group_221_000271,12.0,0.0
CrystalFormer-mp20,formula_HoSeBr2_group_12_000370_relaxed.cif,0.9995589,-3.6267858551305134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoSeBr2_group_12_000370_relaxed.cif,-1.7126937,HoSeBr2_group_12_000370,3.5,1.5
CrystalFormer-mp20,formula_K2MnO4_group_102_000013_relaxed.cif,0.00044098496,-2.9450740325417435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2MnO4_group_102_000013_relaxed.cif,-1.1165398,K2MnO4_group_102_000013,2.2857142857142856,1.4846149779161808
CrystalFormer-mp20,formula_GePd3_group_189_000212_relaxed.cif,0.0005047843,-1.3738370550121004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GePd3_group_189_000212_relaxed.cif,-0.2829147,GePd3_group_189_000212,3.0,1.7320508075688772
CrystalFormer-mp20,formula_KLiMoO3_group_9_000077_relaxed.cif,0.99987674,-0.0254890444251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KLiMoO3_group_9_000077_relaxed.cif,-2.0975945,KLiMoO3_group_9_000077,2.8333333333333335,1.0671873729054748
CrystalFormer-mp20,formula_KNaMoWO8_group_82_000074_relaxed.cif,0.9994912,-2.3291498486138327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaMoWO8_group_82_000074_relaxed.cif,-2.0651753,KNaMoWO8_group_82_000074,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_Hf4Cr2CuSn2_group_10_000065_relaxed.cif,-0.0007866882,-2.047970673189841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf4Cr2CuSn2_group_10_000065_relaxed.cif,0.34655276,Hf4Cr2CuSn2_group_10_000065,4.0,2.8674417556808756
CrystalFormer-mp20,formula_K2Ca4Y4Sc2Mn2N2O17_group_6_000023_relaxed.cif,0.99933386,-2.644065559859126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Ca4Y4Sc2Mn2N2O17_group_6_000023_relaxed.cif,-2.6174846,K2Ca4Y4Sc2Mn2N2O17_group_6_000023,2.5757575757575757,1.5960235251228718
CrystalFormer-mp20,formula_GePSe2_group_4_000041_relaxed.cif,0.99898446,-0.5047573861030098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GePSe2_group_4_000041_relaxed.cif,-0.007930562,GePSe2_group_4_000041,2.0,1.0
CrystalFormer-mp20,formula_Hf3Pt2Au_group_189_000258_relaxed.cif,-0.0005972944,-1.362522379375711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3Pt2Au_group_189_000258_relaxed.cif,-0.7128694,Hf3Pt2Au_group_189_000258,5.0,1.0
CrystalFormer-mp20,formula_K4RbIn3Ge_group_21_000005_relaxed.cif,0.00039112568,-0.9546196539221076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K4RbIn3Ge_group_21_000005_relaxed.cif,0.051723704,K4RbIn3Ge_group_21_000005,4.0,1.8856180831641267
CrystalFormer-mp20,formula_HoSb2_group_193_000083_relaxed.cif,-8.2589686e-05,-2.2303372665716994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoSb2_group_193_000083_relaxed.cif,-0.51492375,HoSb2_group_193_000083,4.0,1.0
CrystalFormer-mp20,formula_Hf3U6PdPt_group_189_000068_relaxed.cif,-0.00028151274,-3.1056629573779992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3U6PdPt_group_189_000068_relaxed.cif,-0.6245829,Hf3U6PdPt_group_189_000068,3.6363636363636362,2.6721706284907394
CrystalFormer-mp20,formula_HfO6_group_166_000116_relaxed.cif,0.99508834,-14.180543089665427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfO6_group_166_000116_relaxed.cif,0.5507556,HfO6_group_166_000116,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_K3Na2O_group_6_000041_relaxed.cif,-0.0003058128,-0.1728552370162455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3Na2O_group_6_000041_relaxed.cif,-0.35415733,K3Na2O_group_6_000041,2.0,1.0
CrystalFormer-mp20,formula_GeAu3_group_189_000221_relaxed.cif,0.0019800738,-0.2734340023990221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeAu3_group_189_000221_relaxed.cif,0.021775752,GeAu3_group_189_000221,8.0,0.0
CrystalFormer-mp20,formula_GdGa4_group_139_000845_relaxed.cif,7.288158e-05,-0.6923860903918044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdGa4_group_139_000845_relaxed.cif,-0.4935697,GdGa4_group_139_000845,4.8,1.6
CrystalFormer-mp20,formula_H4WO_group_2_000365_relaxed.cif,0.9996755,-0.3690080027675438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_H4WO_group_2_000365_relaxed.cif,-0.35613367,H4WO_group_2_000365,1.8333333333333333,0.8975274678557507
CrystalFormer-mp20,formula_HfGa2Cu_group_129_000000_relaxed.cif,-0.0011865683,-0.6313105561805524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfGa2Cu_group_129_000000_relaxed.cif,-0.3148554,HfGa2Cu_group_129_000000,7.25,1.920286436967152
CrystalFormer-mp20,formula_KFe(SnS4)2_group_82_000068_relaxed.cif,0.9530959,-2.056121794588429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KFe(SnS4)2_group_82_000068_relaxed.cif,-0.7587333,KFe(SnS4)2_group_82_000068,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_KAl2CO12_group_155_000042_relaxed.cif,0.9994794,-7.258471937452778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KAl2CO12_group_155_000042_relaxed.cif,-1.334757,KAl2CO12_group_155_000042,1.875,1.3169567191065923
CrystalFormer-mp20,formula_Ho6Ru_group_148_000023_relaxed.cif,-0.00048300624,-4.0128088578687935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho6Ru_group_148_000023_relaxed.cif,-0.15084425,Ho6Ru_group_148_000023,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_HfTi7Al10_group_164_000334_relaxed.cif,0.00019452348,-2.4629512575898795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfTi7Al10_group_164_000334_relaxed.cif,-0.35627213,HfTi7Al10_group_164_000334,3.2222222222222223,1.4740554623801778
CrystalFormer-mp20,formula_KCrWS5_group_186_000082_relaxed.cif,0.26459754,-12.170319733159015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCrWS5_group_186_000082_relaxed.cif,-0.87855875,KCrWS5_group_186_000082,4.0,1.5811388300841898
CrystalFormer-mp20,formula_K2O2_group_11_000021_relaxed.cif,-0.0028535612,-1.937762828434365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2O2_group_11_000021_relaxed.cif,-1.0218012,K2O2_group_11_000021,8.0,1.0
CrystalFormer-mp20,formula_HfFeSnS4_group_74_000193_relaxed.cif,0.00016153604,-3.1755753427251694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfFeSnS4_group_74_000193_relaxed.cif,-1.07433,HfFeSnS4_group_74_000193,2.857142857142857,2.4743582965269675
CrystalFormer-mp20,formula_K2Na2InO11_group_147_000012_relaxed.cif,1.0013721,-17.42821121289032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Na2InO11_group_147_000012_relaxed.cif,-1.187318,K2Na2InO11_group_147_000012,2.625,1.9324531042175384
CrystalFormer-mp20,formula_I_group_167_000037_relaxed.cif,-0.0031267144,-1.2975010238855074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_I_group_167_000037_relaxed.cif,0.2831916,I_group_167_000037,6.0,0.0
CrystalFormer-mp20,formula_HfS6_group_166_000402_relaxed.cif,0.008105315,-3.7636116025599753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfS6_group_166_000402_relaxed.cif,-0.9768183,HfS6_group_166_000402,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_KCuSF2_group_129_000325_relaxed.cif,0.99858534,-2.8078619268492724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCuSF2_group_129_000325_relaxed.cif,-1.7563499,KCuSF2_group_129_000325,2.8,1.4696938456699067
CrystalFormer-mp20,formula_HfS_group_31_000020_relaxed.cif,-0.0011269711,-0.2609818921654706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfS_group_31_000020_relaxed.cif,-1.8269546,HfS_group_31_000020,6.0,0.0
CrystalFormer-mp20,formula_KCaCuO5_group_173_000007_relaxed.cif,-0.0018402673,-15.523500285085404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCaCuO5_group_173_000007_relaxed.cif,-0.8247045,KCaCuO5_group_173_000007,3.375,1.5761900266148114
CrystalFormer-mp20,formula_HoFeO4_group_14_000028_relaxed.cif,-0.00040997565,-0.3224213626120166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoFeO4_group_14_000028_relaxed.cif,-2.26763,HoFeO4_group_14_000028,2.0,1.0
CrystalFormer-mp20,formula_KF3_group_12_000059_relaxed.cif,0.99912715,-0.510635404320417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KF3_group_12_000059_relaxed.cif,-1.8684366,KF3_group_12_000059,2.75,2.48746859276655
CrystalFormer-mp20,formula_K4As_group_180_000012_relaxed.cif,-0.0029488876,-1.1643892441220197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K4As_group_180_000012_relaxed.cif,-0.2380003,K4As_group_180_000012,2.4,0.8
CrystalFormer-mp20,formula_KLiF5_group_11_000013_relaxed.cif,0.9990096,-0.7834052101207067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KLiF5_group_11_000013_relaxed.cif,-1.7800112,KLiF5_group_11_000013,2.4285714285714284,1.3997084244475304
CrystalFormer-mp20,formula_KNaLiWO10_group_82_000078_relaxed.cif,1.0007876,-7.761278922772916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaLiWO10_group_82_000078_relaxed.cif,-1.0968512,KNaLiWO10_group_82_000078,2.857142857142857,2.356060357495806
CrystalFormer-mp20,formula_HfCu3SiSn2_group_46_000028_relaxed.cif,0.0003099218,-0.9903687702921408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCu3SiSn2_group_46_000028_relaxed.cif,-0.21512736,HfCu3SiSn2_group_46_000028,4.428571428571429,0.9035079029052513
CrystalFormer-mp20,formula_K2Na3Sr2Ca2LaEuU2Ta4O21_group_6_000043_relaxed.cif,0.9995363,-0.7375409277365138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Na3Sr2Ca2LaEuU2Ta4O21_group_6_000043_relaxed.cif,-2.6197336,K2Na3Sr2Ca2LaEuU2Ta4O21_group_6_000043,2.1052631578947367,1.2729880655208237
CrystalFormer-mp20,formula_HfCuGe2_group_129_000007_relaxed.cif,-0.00090939924,-1.0470658327392964e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCuGe2_group_129_000007_relaxed.cif,-0.39926225,HfCuGe2_group_129_000007,8.0,2.8284271247461903
CrystalFormer-mp20,formula_KNaCu2SeS_group_40_000024_relaxed.cif,0.99921393,-0.0202946437467687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaCu2SeS_group_40_000024_relaxed.cif,-0.8209703,KNaCu2SeS_group_40_000024,2.8333333333333335,1.4624940645653537
CrystalFormer-mp20,formula_GdAs6_group_166_000281_relaxed.cif,0.028471204,-2.281026091965067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdAs6_group_166_000281_relaxed.cif,-1.3308301,GdAs6_group_166_000281,4.285714285714286,3.1493439550069433
CrystalFormer-mp20,formula_K2CuO6_group_46_000045_relaxed.cif,-0.0027009398,-0.0640908232835618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2CuO6_group_46_000045_relaxed.cif,-1.0410153,K2CuO6_group_46_000045,2.2222222222222223,1.74977952755818
CrystalFormer-mp20,formula_HfRu2_group_227_000074_relaxed.cif,-0.00086171925,1.0258408514897732e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfRu2_group_227_000074_relaxed.cif,-0.43090189,HfRu2_group_227_000074,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_KCl7_group_13_000039_relaxed.cif,1.002051,-0.6479084156777679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCl7_group_13_000039_relaxed.cif,-1.0067104,KCl7_group_13_000039,2.0,2.29128784747792
CrystalFormer-mp20,formula_Ge2Ru_group_116_000001_relaxed.cif,0.005393319,-3.4452094071677912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge2Ru_group_116_000001_relaxed.cif,-0.016415939,Ge2Ru_group_116_000001,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_GeMo_group_121_000057_relaxed.cif,-0.00055362657,-1.1432768068243808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeMo_group_121_000057_relaxed.cif,-0.08226474,GeMo_group_121_000057,7.0,1.0
CrystalFormer-mp20,formula_Ho2AlAgTe10_group_5_000161_relaxed.cif,0.9999323,-0.0532312169793173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho2AlAgTe10_group_5_000161_relaxed.cif,-0.8162432,Ho2AlAgTe10_group_5_000161,2.857142857142857,1.2453996981544784
CrystalFormer-mp20,formula_HfU4AlCuAgGe4_group_115_000027_relaxed.cif,0.00057290494,-0.8602876650799097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfU4AlCuAgGe4_group_115_000027_relaxed.cif,-0.27925873,HfU4AlCuAgGe4_group_115_000027,6.666666666666667,1.699673171197595
CrystalFormer-mp20,formula_K2InO11_group_150_000009_relaxed.cif,1.0007402,-17.14405582309073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2InO11_group_150_000009_relaxed.cif,-0.8294761,K2InO11_group_150_000009,2.142857142857143,1.551825784457174
CrystalFormer-mp20,formula_GeTe3_group_148_000148_relaxed.cif,0.0004066564,-1.427596398476653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeTe3_group_148_000148_relaxed.cif,-0.43737918,GeTe3_group_148_000148,4.5,0.8660254037844386
CrystalFormer-mp20,formula_HfGe_group_189_000031_relaxed.cif,-0.0005730465,-1.8877136443764384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfGe_group_189_000031_relaxed.cif,-0.7013624,HfGe_group_189_000031,8.0,2.0
CrystalFormer-mp20,formula_GeIr3_group_189_000207_relaxed.cif,0.00034912303,-0.8913514641676581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeIr3_group_189_000207_relaxed.cif,-0.1497519,GeIr3_group_189_000207,6.0,0.0
CrystalFormer-mp20,formula_HoFeS_group_36_000069_relaxed.cif,-0.0017915368,-1.6651034232404068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoFeS_group_36_000069_relaxed.cif,-1.1236223,HoFeS_group_36_000069,4.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Hf3Al3B2_group_189_000089_relaxed.cif,1.6652048e-06,-5.324036204157763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3Al3B2_group_189_000089_relaxed.cif,-0.06473616,Hf3Al3B2_group_189_000089,6.75,3.6996621467371855
CrystalFormer-mp20,formula_KNaW2(NO)4_group_82_000092_relaxed.cif,1.0029172,-2.2283889557985304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaW2(NO)4_group_82_000092_relaxed.cif,-0.43251765,KNaW2(NO)4_group_82_000092,2.3333333333333335,2.1343747458109497
CrystalFormer-mp20,formula_KF2_group_15_000342_relaxed.cif,0.18882349,-2.0105590258686128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KF2_group_15_000342_relaxed.cif,-2.1090972,KF2_group_15_000342,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_K2NaAuI4_group_127_000029_relaxed.cif,0.99773705,-2.248212603409771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2NaAuI4_group_127_000029_relaxed.cif,-1.0445807,K2NaAuI4_group_127_000029,2.0,1.224744871391589
CrystalFormer-mp20,formula_K4V_group_111_000011_relaxed.cif,-0.0023580156,-1.298391732905658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K4V_group_111_000011_relaxed.cif,0.7862948,K4V_group_111_000011,5.2,2.4
CrystalFormer-mp20,formula_In3CuS6_group_160_000222_relaxed.cif,0.99920964,-1.179720896744868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In3CuS6_group_160_000222_relaxed.cif,-0.2788045,In3CuS6_group_160_000222,3.9,2.3430749027719973
CrystalFormer-mp20,formula_HfTaAl5_group_127_000050_relaxed.cif,0.0005121827,-5.660909324394441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfTaAl5_group_127_000050_relaxed.cif,0.2683198,HfTaAl5_group_127_000050,3.4285714285714284,1.9166296949998198
CrystalFormer-mp20,formula_KCr(WS3)2_group_186_000138_relaxed.cif,9.354204e-05,-4.768201201685135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCr(WS3)2_group_186_000138_relaxed.cif,-0.8082043,KCr(WS3)2_group_186_000138,2.9,1.8681541692269403
CrystalFormer-mp20,formula_K3Ba_group_176_000045_relaxed.cif,-0.0044823736,-0.0026558053672562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3Ba_group_176_000045_relaxed.cif,-0.07897089,K3Ba_group_176_000045,9.5,0.8660254037844386
CrystalFormer-mp20,formula_K3AsP2_group_40_000026_relaxed.cif,0.0005390309,-0.036979043982817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3AsP2_group_40_000026_relaxed.cif,-0.5064974,K3AsP2_group_40_000026,3.1666666666666665,1.4624940645653537
CrystalFormer-mp20,formula_KCaCePrZn2Mo(WS3)2_group_107_000097_relaxed.cif,-0.0017334558,-3.9009482014698063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCaCePrZn2Mo(WS3)2_group_107_000097_relaxed.cif,-0.915709,KCaCePrZn2Mo(WS3)2_group_107_000097,3.2,1.9043809142780936
CrystalFormer-mp20,formula_K2MoO8_group_87_000056_relaxed.cif,0.99742734,-0.0538796982108325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2MoO8_group_87_000056_relaxed.cif,-0.6600863,K2MoO8_group_87_000056,2.5454545454545454,2.709029895591153
CrystalFormer-mp20,formula_GdCuSe4_group_40_000015_relaxed.cif,0.9997207,-1.3566054961409395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdCuSe4_group_40_000015_relaxed.cif,-1.0131408,GdCuSe4_group_40_000015,3.0,1.632993161855452
CrystalFormer-mp20,formula_K2SbO6_group_216_000025_relaxed.cif,1.000096,-3.388240305356108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2SbO6_group_216_000025_relaxed.cif,-1.3374314,K2SbO6_group_216_000025,3.3333333333333335,3.681787005729087
CrystalFormer-mp20,formula_K2NaCuS4_group_140_000084_relaxed.cif,-0.0008863285,-1.447339472860402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2NaCuS4_group_140_000084_relaxed.cif,-0.868266,K2NaCuS4_group_140_000084,4.75,5.5170191226784775
CrystalFormer-mp20,formula_Hf2Cu_group_140_000081_relaxed.cif,-0.000470832,-1.0463222272010821e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2Cu_group_140_000081_relaxed.cif,-0.17173015,Hf2Cu_group_140_000081,4.0,1.4142135623730951
CrystalFormer-mp20,formula_KCdBiSbTe_group_36_000075_relaxed.cif,-0.0018898435,-0.0718250450859974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCdBiSbTe_group_36_000075_relaxed.cif,-0.5237644,KCdBiSbTe_group_36_000075,4.2,2.3151673805580453
CrystalFormer-mp20,formula_HfCuNi6(Sn4O)2_group_164_000295_relaxed.cif,0.0010676458,-1.3703973759318826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCuNi6(Sn4O)2_group_164_000295_relaxed.cif,-0.32851613,HfCuNi6(Sn4O)2_group_164_000295,4.555555555555555,4.003085229922628
CrystalFormer-mp20,formula_Hf4Si_group_97_000014_relaxed.cif,0.0004445687,-0.0278648301881831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf4Si_group_97_000014_relaxed.cif,-0.46346495,Hf4Si_group_97_000014,4.0,2.0
CrystalFormer-mp20,formula_Hf2Al6Cu_group_189_000167_relaxed.cif,0.00024028495,-3.333916702450401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2Al6Cu_group_189_000167_relaxed.cif,-0.15665267,Hf2Al6Cu_group_189_000167,7.333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Hg_group_141_000074_relaxed.cif,0.00023080409,-0.2954847522806557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hg_group_141_000074_relaxed.cif,0.056121483,Hg_group_141_000074,4.0,0.0
CrystalFormer-mp20,formula_K2RuN6_group_128_000002_relaxed.cif,0.0024536252,-9.903445770350524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2RuN6_group_128_000002_relaxed.cif,0.4116179,K2RuN6_group_128_000002,4.0,4.546060565661952
CrystalFormer-mp20,formula_In2Au_group_63_000530_relaxed.cif,0.0006109476,-0.5627928367180437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2Au_group_63_000530_relaxed.cif,-0.14023972,In2Au_group_63_000530,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_K2WO2_group_115_000061_relaxed.cif,-0.0024899282,-13.937538152791458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2WO2_group_115_000061_relaxed.cif,-1.3834656,K2WO2_group_115_000061,2.0,1.0954451150103321
CrystalFormer-mp20,formula_GeMo3_group_148_000114_relaxed.cif,-0.00053834915,-1.4607476913790909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeMo3_group_148_000114_relaxed.cif,-0.110919476,GeMo3_group_148_000114,6.25,1.299038105676658
CrystalFormer-mp20,formula_KMoO3_group_140_000094_relaxed.cif,0.00032461435,-9.94600759263716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KMoO3_group_140_000094_relaxed.cif,-2.0781913,KMoO3_group_140_000094,4.8,3.9191835884530843
CrystalFormer-mp20,formula_HfAl8_group_123_000009_relaxed.cif,0.00019767135,-2.803130165221325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAl8_group_123_000009_relaxed.cif,-0.18059373,HfAl8_group_123_000009,9.11111111111111,2.469567863432541
CrystalFormer-mp20,formula_GdY_group_166_000057_relaxed.cif,-0.00025529042,-0.6031010233569835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdY_group_166_000057_relaxed.cif,0.0200558,GdY_group_166_000057,6.0,0.0
CrystalFormer-mp20,formula_KBiS_group_186_000059_relaxed.cif,-0.0008704625,-4.3381720063695095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KBiS_group_186_000059_relaxed.cif,-0.57427657,KBiS_group_186_000059,4.0,1.4142135623730951
CrystalFormer-mp20,formula_KNa2WO8_group_82_000056_relaxed.cif,0.9990246,-2.705700799728476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa2WO8_group_82_000056_relaxed.cif,-1.1651282,KNa2WO8_group_82_000056,2.3333333333333335,2.1343747458109497
CrystalFormer-mp20,formula_K2CuAs2_group_72_000066_relaxed.cif,0.9942806,-2.965551529774102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2CuAs2_group_72_000066_relaxed.cif,-0.38326585,K2CuAs2_group_72_000066,4.4,1.9595917942265426
CrystalFormer-mp20,formula_HoErVS2_group_31_000068_relaxed.cif,-0.001946643,-0.1624692613686967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoErVS2_group_31_000068_relaxed.cif,-1.5312527,HoErVS2_group_31_000068,4.6,1.2
CrystalFormer-mp20,formula_In6Rh_group_127_000151_relaxed.cif,0.0004989654,-0.5883288669004264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In6Rh_group_127_000151_relaxed.cif,-0.17840679,In6Rh_group_127_000151,2.857142857142857,2.6954231805876008
CrystalFormer-mp20,formula_GdY2O4_group_71_000238_relaxed.cif,1.0007427,-4.646333590516494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdY2O4_group_71_000238_relaxed.cif,-3.5444455,GdY2O4_group_71_000238,3.142857142857143,1.245399698154478
CrystalFormer-mp20,formula_Hf2U8NiSb5_group_97_000024_relaxed.cif,0.00044466183,-1.053212850144024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2U8NiSb5_group_97_000024_relaxed.cif,-0.39183176,Hf2U8NiSb5_group_97_000024,3.0,2.345207879911715
CrystalFormer-mp20,formula_K2Ag_group_140_000172_relaxed.cif,-0.0021326318,-0.985580675172376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Ag_group_140_000172_relaxed.cif,0.015046492,K2Ag_group_140_000172,6.0,2.8284271247461903
CrystalFormer-mp20,formula_IrS3_group_148_000030_relaxed.cif,-0.002593577,-3.5094390267514965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_IrS3_group_148_000030_relaxed.cif,-0.63155806,IrS3_group_148_000030,3.0,1.7320508075688772
CrystalFormer-mp20,formula_HfAl3CuO5_group_155_000037_relaxed.cif,0.9980954,-7.866838644120166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAl3CuO5_group_155_000037_relaxed.cif,-2.1729507,HfAl3CuO5_group_155_000037,2.9,1.374772708486752
CrystalFormer-mp20,formula_K3WO8_group_164_000117_relaxed.cif,0.999019,-22.14172740141666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3WO8_group_164_000117_relaxed.cif,-1.1590605,K3WO8_group_164_000117,2.6666666666666665,1.5986105077709063
CrystalFormer-mp20,formula_Ir_group_205_000020_relaxed.cif,0.000403855,-8.34190135924398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ir_group_205_000020_relaxed.cif,0.0016714782,Ir_group_205_000020,12.0,0.0
CrystalFormer-mp20,formula_KNa(MoO4)2_group_82_000036_relaxed.cif,0.9989519,-4.880387720101159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa(MoO4)2_group_82_000036_relaxed.cif,-2.0093822,KNa(MoO4)2_group_82_000036,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_K3Nb3P4_group_174_000006_relaxed.cif,-0.0017718337,-1.5726350960803792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3Nb3P4_group_174_000006_relaxed.cif,-0.16688591,K3Nb3P4_group_174_000006,4.2,1.2489995996796797
CrystalFormer-mp20,formula_HfNpTe2As_group_63_000570_relaxed.cif,0.00056582317,-1.5176749960325044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfNpTe2As_group_63_000570_relaxed.cif,-0.87063444,HfNpTe2As_group_63_000570,4.4,0.7999999999999999
CrystalFormer-mp20,formula_K2Cu_group_70_000002_relaxed.cif,-0.0017209612,-0.9408975316482724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Cu_group_70_000002_relaxed.cif,0.48604926,K2Cu_group_70_000002,4.0,0.0
CrystalFormer-mp20,formula_K2AlIn2O4_group_128_000011_relaxed.cif,-0.0038350523,-4.668310157434105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2AlIn2O4_group_128_000011_relaxed.cif,-1.6420013,K2AlIn2O4_group_128_000011,4.666666666666667,4.242640687119285
CrystalFormer-mp20,formula_K(BiO)3_group_160_000194_relaxed.cif,0.9976789,-3.758999134397982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K(BiO)3_group_160_000194_relaxed.cif,-1.355521,K(BiO)3_group_160_000194,2.142857142857143,0.34992710611188255
CrystalFormer-mp20,formula_KLiCdMoO2_group_36_000080_relaxed.cif,0.0025572404,-1.8883371571434096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KLiCdMoO2_group_36_000080_relaxed.cif,-1.0828917,KLiCdMoO2_group_36_000080,2.8333333333333335,1.0671873729054748
CrystalFormer-mp20,formula_Hf3Al2PdAu3_group_189_000287_relaxed.cif,0.00062086433,-4.685984209560159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3Al2PdAu3_group_189_000287_relaxed.cif,-0.6081549,Hf3Al2PdAu3_group_189_000287,4.0,2.160246899469287
CrystalFormer-mp20,formula_HfSe4_group_141_000091_relaxed.cif,0.99758077,-4.1376096430305465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfSe4_group_141_000091_relaxed.cif,-0.5934229,HfSe4_group_141_000091,3.2,0.39999999999999997
CrystalFormer-mp20,formula_K2CuP2_group_72_000048_relaxed.cif,0.00027988479,-7.045923246948451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2CuP2_group_72_000048_relaxed.cif,-0.30785972,K2CuP2_group_72_000048,3.6,1.4966629547095767
CrystalFormer-mp20,formula_KNdMoO2_group_4_000072_relaxed.cif,0.0018429644,-0.6887960656563006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNdMoO2_group_4_000072_relaxed.cif,-1.7265054,KNdMoO2_group_4_000072,2.2,1.6
CrystalFormer-mp20,formula_IN_group_9_000060_relaxed.cif,0.99704075,-2.446665453160885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_IN_group_9_000060_relaxed.cif,1.6356479,IN_group_9_000060,2.0,0.0
CrystalFormer-mp20,formula_GdAlGa10_group_191_000164_relaxed.cif,-0.00039726496,-1.534185342854631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdAlGa10_group_191_000164_relaxed.cif,-0.20565599,GdAlGa10_group_191_000164,5.333333333333333,3.7267799624996503
CrystalFormer-mp20,formula_KNa2O_group_63_000240_relaxed.cif,0.99887836,-4.004434747450526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa2O_group_63_000240_relaxed.cif,-0.9209051,KNa2O_group_63_000240,4.5,3.278719262151
CrystalFormer-mp20,formula_InSe_group_12_000557_relaxed.cif,0.00043737143,-1.5337760618066685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InSe_group_12_000557_relaxed.cif,-0.024052128,InSe_group_12_000557,4.0,0.0
CrystalFormer-mp20,formula_HfZr2Ti2Al8Cu_group_164_000189_relaxed.cif,0.00028584898,-5.371286825632428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfZr2Ti2Al8Cu_group_164_000189_relaxed.cif,-0.32068092,HfZr2Ti2Al8Cu_group_164_000189,7.0,1.0
CrystalFormer-mp20,formula_Hf2U7(SbTe4)2_group_115_000080_relaxed.cif,-1.5899539e-05,-2.1592453819320148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2U7(SbTe4)2_group_115_000080_relaxed.cif,-0.71193767,Hf2U7(SbTe4)2_group_115_000080,2.6315789473684212,1.5630781478860525
CrystalFormer-mp20,formula_HoFeS4_group_74_000169_relaxed.cif,-0.0007905327,1.0532294126793445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoFeS4_group_74_000169_relaxed.cif,-1.1392277,HoFeS4_group_74_000169,3.3333333333333335,2.2110831935702664
CrystalFormer-mp20,formula_KCdSb_group_12_000930_relaxed.cif,0.99693036,-0.2690449200593051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCdSb_group_12_000930_relaxed.cif,-0.3202287,KCdSb_group_12_000930,4.0,1.632993161855452
CrystalFormer-mp20,formula_HfU6Cu2Si3_group_115_000013_relaxed.cif,0.0005142167,-1.4652592323532128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfU6Cu2Si3_group_115_000013_relaxed.cif,-0.22952056,HfU6Cu2Si3_group_115_000013,5.333333333333333,3.2998316455372216
CrystalFormer-mp20,formula_KCrS9_group_166_000072_relaxed.cif,0.0052095875,-7.548293315254708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCrS9_group_166_000072_relaxed.cif,-0.7303213,KCrS9_group_166_000072,3.8181818181818183,1.1134044285378082
CrystalFormer-mp20,formula_K2V_group_70_000038_relaxed.cif,0.0005595088,-2.112225947671569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2V_group_70_000038_relaxed.cif,1.2124845,K2V_group_70_000038,6.0,0.0
CrystalFormer-mp20,formula_GdTmMnCrO4_group_7_000046_relaxed.cif,0.001291696,-0.0158885936636614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdTmMnCrO4_group_7_000046_relaxed.cif,-2.7970114,GdTmMnCrO4_group_7_000046,3.625,0.9921567416492215
CrystalFormer-mp20,formula_Hf2CuGe2_group_64_000037_relaxed.cif,-0.0007391311,-1.561743987253693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2CuGe2_group_64_000037_relaxed.cif,-0.49584678,Hf2CuGe2_group_64_000037,10.0,0.0
CrystalFormer-mp20,formula_InRh_group_221_000087_relaxed.cif,-0.00096033886,-7.132741367489567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InRh_group_221_000087_relaxed.cif,-0.39553487,InRh_group_221_000087,8.0,0.0
CrystalFormer-mp20,formula_HoIn11_group_71_000175_relaxed.cif,-0.0003034547,-1.3761620939864003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoIn11_group_71_000175_relaxed.cif,-0.10753971,HoIn11_group_71_000175,4.5,1.5
CrystalFormer-mp20,formula_Hf3Ga2Cu_group_189_000270_relaxed.cif,-0.00039029866,-2.0222851127714403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3Ga2Cu_group_189_000270_relaxed.cif,-0.35746735,Hf3Ga2Cu_group_189_000270,8.0,2.0
CrystalFormer-mp20,formula_K2As3O2_group_43_000029_relaxed.cif,0.99628913,-0.6924699946710249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2As3O2_group_43_000029_relaxed.cif,-1.3093457,K2As3O2_group_43_000029,2.0,1.1952286093343936
CrystalFormer-mp20,formula_GdGa8_group_71_000051_relaxed.cif,-0.0002304092,-1.7508647870517835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdGa8_group_71_000051_relaxed.cif,-0.29001272,GdGa8_group_71_000051,3.3333333333333335,2.748737083745107
CrystalFormer-mp20,formula_KNb2O2F7_group_164_000155_relaxed.cif,0.9994174,-3.606277328675017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNb2O2F7_group_164_000155_relaxed.cif,-3.0163164,KNb2O2F7_group_164_000155,1.6666666666666667,1.1055415967851332
CrystalFormer-mp20,formula_In2Sb_group_140_000044_relaxed.cif,-0.0005522594,-0.0482121464872438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2Sb_group_140_000044_relaxed.cif,0.009121016,In2Sb_group_140_000044,6.0,1.4142135623730951
CrystalFormer-mp20,formula_K2VCuS4_group_87_000022_relaxed.cif,0.0021121576,-2.7375016838484028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2VCuS4_group_87_000022_relaxed.cif,-1.2094228,K2VCuS4_group_87_000022,4.0,2.449489742783178
CrystalFormer-mp20,formula_HfO_group_11_000064_relaxed.cif,0.002812218,-0.5577353492484315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfO_group_11_000064_relaxed.cif,-2.9637969,HfO_group_11_000064,3.0,0.0
CrystalFormer-mp20,formula_GdSe4_group_141_000077_relaxed.cif,-0.0010432899,-3.621244911969909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdSe4_group_141_000077_relaxed.cif,-1.166719,GdSe4_group_141_000077,3.2,0.39999999999999997
CrystalFormer-mp20,formula_Ho2NiSn2Ge_group_10_000023_relaxed.cif,0.00036022812,-1.0197563552386484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho2NiSn2Ge_group_10_000023_relaxed.cif,-0.7142029,Ho2NiSn2Ge_group_10_000023,3.3333333333333335,1.8856180831641267
CrystalFormer-mp20,formula_Ho2Fe9_group_164_000124_relaxed.cif,-0.00045019388,8.165095509705424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho2Fe9_group_164_000124_relaxed.cif,-0.014865726,Ho2Fe9_group_164_000124,4.545454545454546,2.01646118298353
CrystalFormer-mp20,formula_HfS4_group_88_000027_relaxed.cif,0.9987935,-1.6093595064367654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfS4_group_88_000027_relaxed.cif,-0.76533985,HfS4_group_88_000027,1.6,1.2
CrystalFormer-mp20,formula_In5PdRh_group_127_000142_relaxed.cif,0.00025179982,-1.9365873251608112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In5PdRh_group_127_000142_relaxed.cif,-0.2183688,In5PdRh_group_127_000142,2.857142857142857,2.6954231805876008
CrystalFormer-mp20,formula_KNaWNO6_group_216_000267_relaxed.cif,0.006514333,-4.930787750408328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaWNO6_group_216_000267_relaxed.cif,-0.7134155,KNaWNO6_group_216_000267,4.2,4.354308211415448
CrystalFormer-mp20,formula_GdUSO_group_59_000062_relaxed.cif,-0.00026249886,-3.977084103011145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdUSO_group_59_000062_relaxed.cif,-2.368136,GdUSO_group_59_000062,3.5,1.5
CrystalFormer-mp20,formula_Ho2ZrAl5Ag_group_115_000037_relaxed.cif,0.001357656,-4.512548868599999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho2ZrAl5Ag_group_115_000037_relaxed.cif,-0.41495758,Ho2ZrAl5Ag_group_115_000037,4.888888888888889,1.1967032904743342
CrystalFormer-mp20,formula_K2Yb2Sb_group_8_000145_relaxed.cif,-0.0017234869,-0.0569562843773733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Yb2Sb_group_8_000145_relaxed.cif,-0.55606747,K2Yb2Sb_group_8_000145,2.4,1.019803902718557
CrystalFormer-mp20,formula_HfNO_group_63_000571_relaxed.cif,-0.0004268363,-38.78904471534335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfNO_group_63_000571_relaxed.cif,-0.22437051,HfNO_group_63_000571,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_HeTe2_group_7_000037_relaxed.cif,1.0011158,-3.317102810526877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HeTe2_group_7_000037_relaxed.cif,-0.24936217,HeTe2_group_7_000037,2.0,0.0
CrystalFormer-mp20,formula_In2S_group_12_000932_relaxed.cif,-0.0017471686,-0.6078797599426352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2S_group_12_000932_relaxed.cif,-0.44974193,In2S_group_12_000932,2.6666666666666665,1.247219128924647
CrystalFormer-mp20,formula_KNaUTe3S3O_group_143_000001_relaxed.cif,0.99845743,-4.504830238268643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaUTe3S3O_group_143_000001_relaxed.cif,-1.1901788,KNaUTe3S3O_group_143_000001,1.8,1.2489995996796797
CrystalFormer-mp20,formula_InO2_group_14_000185_relaxed.cif,-0.0012500659,-1.8239580627312442e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InO2_group_14_000185_relaxed.cif,-1.4679121,InO2_group_14_000185,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Ho4Cu_group_193_000054_relaxed.cif,-0.000581868,-2.1330182196036347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho4Cu_group_193_000054_relaxed.cif,0.7963115,Ho4Cu_group_193_000054,6.4,2.8000000000000003
CrystalFormer-mp20,formula_HoCuSe_group_31_000048_relaxed.cif,0.0013314672,-2.663942662577274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoCuSe_group_31_000048_relaxed.cif,-1.1614078,HoCuSe_group_31_000048,4.0,2.8284271247461903
CrystalFormer-mp20,formula_GdNiO_group_67_000005_relaxed.cif,-0.0007008314,-3.0794955935442334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdNiO_group_67_000005_relaxed.cif,-1.5242821,GdNiO_group_67_000005,6.0,2.8284271247461903
CrystalFormer-mp20,formula_Hf2GaCu_group_129_000029_relaxed.cif,-0.0006253123,-2.862649865978578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2GaCu_group_129_000029_relaxed.cif,-0.3303541,Hf2GaCu_group_129_000029,7.0,1.7320508075688772
CrystalFormer-mp20,formula_InPt4_group_136_000033_relaxed.cif,-0.002638813,-1.4043958604199938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InPt4_group_136_000033_relaxed.cif,-0.19794868,InPt4_group_136_000033,7.2,0.39999999999999997
CrystalFormer-mp20,formula_HfZnCuRu_group_216_000261_relaxed.cif,-0.0004899204,-1.97106046031318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfZnCuRu_group_216_000261_relaxed.cif,-0.21799596,HfZnCuRu_group_216_000261,8.0,0.0
CrystalFormer-mp20,formula_HfCuO2_group_122_000077_relaxed.cif,0.9981679,-2.6000539347284284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCuO2_group_122_000077_relaxed.cif,-2.3655596,HfCuO2_group_122_000077,4.0,0.0
CrystalFormer-mp20,formula_In6Pd_group_127_000014_relaxed.cif,0.0004972257,-0.7447202305334104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In6Pd_group_127_000014_relaxed.cif,-0.21594147,In6Pd_group_127_000014,2.857142857142857,2.6954231805876008
CrystalFormer-mp20,formula_HfCu3SeO_group_129_000066_relaxed.cif,0.0008662641,-6.559062319696141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCu3SeO_group_129_000066_relaxed.cif,0.028106034,HfCu3SeO_group_129_000066,3.3333333333333335,1.8856180831641267
CrystalFormer-mp20,formula_Ho2Fe5_group_136_000049_relaxed.cif,-0.00071163476,-4.34551557778734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho2Fe5_group_136_000049_relaxed.cif,1.1973597,Ho2Fe5_group_136_000049,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_In2Ni9_group_166_000273_relaxed.cif,0.00053948537,-2.8719795682638884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2Ni9_group_166_000273_relaxed.cif,0.86006606,In2Ni9_group_166_000273,5.454545454545454,0.8907235428302466
CrystalFormer-mp20,formula_KNd2V2O6_group_115_000079_relaxed.cif,-0.00026590377,-4.728601260306876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNd2V2O6_group_115_000079_relaxed.cif,-2.2777479,KNd2V2O6_group_115_000079,3.4545454545454546,1.1570838237598051
CrystalFormer-mp20,formula_KCeU7S18Cl_group_6_000096_relaxed.cif,0.00019713491,-0.1292122476198538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCeU7S18Cl_group_6_000096_relaxed.cif,-1.5972128,KCeU7S18Cl_group_6_000096,3.3214285714285716,1.513122868879633
CrystalFormer-mp20,formula_HfAl2Ga5_group_139_000467_relaxed.cif,-0.0006496273,-3.3384867282631614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAl2Ga5_group_139_000467_relaxed.cif,-0.25485218,HfAl2Ga5_group_139_000467,7.0,2.9154759474226504
CrystalFormer-mp20,formula_KNa2NO_group_11_000095_relaxed.cif,-0.0002757162,-1.7868633061185957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa2NO_group_11_000095_relaxed.cif,-0.637115,KNa2NO_group_11_000095,4.0,0.0
CrystalFormer-mp20,formula_In4SnGeIrPt_group_42_000008_relaxed.cif,0.0018472858,-1.7057405996793122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In4SnGeIrPt_group_42_000008_relaxed.cif,-0.08154523,In4SnGeIrPt_group_42_000008,2.5,1.3228756555322954
CrystalFormer-mp20,formula_Hf5N3_group_2_000056_relaxed.cif,-0.0020263419,-2.0551140708722766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf5N3_group_2_000056_relaxed.cif,-1.1748077,Hf5N3_group_2_000056,2.75,1.713913650100261
CrystalFormer-mp20,formula_InS3_group_148_000185_relaxed.cif,-0.0011102632,-1.0173102746883569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InS3_group_148_000185_relaxed.cif,-0.45453796,InS3_group_148_000185,3.0,1.7320508075688772
CrystalFormer-mp20,formula_KAl3GaCuN2_group_46_000039_relaxed.cif,1.0000861,-1.4160203585097586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KAl3GaCuN2_group_46_000039_relaxed.cif,-0.7754072,KAl3GaCuN2_group_46_000039,2.5,0.7071067811865476
CrystalFormer-mp20,formula_Gd3FeC3_group_148_000229_relaxed.cif,-0.00034445524,-6.5616944276214975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Gd3FeC3_group_148_000229_relaxed.cif,0.027784795,Gd3FeC3_group_148_000229,4.285714285714286,2.2812456318101875
CrystalFormer-mp20,formula_Hf(CuS)2_group_31_000076_relaxed.cif,0.99961054,-0.1103254625395747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf(CuS)2_group_31_000076_relaxed.cif,-1.1117928,Hf(CuS)2_group_31_000076,3.6,0.48989794855663565
CrystalFormer-mp20,formula_In2CuSiTe4_group_121_000040_relaxed.cif,0.9985728,-0.6783562513971791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2CuSiTe4_group_121_000040_relaxed.cif,-0.15802439,In2CuSiTe4_group_121_000040,3.0,1.0
CrystalFormer-mp20,formula_K3VO4_group_121_000078_relaxed.cif,1.0003768,-0.9785110267089157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3VO4_group_121_000078_relaxed.cif,-2.265565,K3VO4_group_121_000078,2.5,1.5
CrystalFormer-mp20,formula_Hf(SiS4)2_group_119_000029_relaxed.cif,-0.0024324693,-5.5243077460097485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf(SiS4)2_group_119_000029_relaxed.cif,-0.69093084,Hf(SiS4)2_group_119_000029,4.363636363636363,2.2268088570756164
CrystalFormer-mp20,formula_HfAlCuSn4_group_127_000096_relaxed.cif,0.00017557666,-2.084987546170751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAlCuSn4_group_127_000096_relaxed.cif,0.37457773,HfAlCuSn4_group_127_000096,3.4285714285714284,1.1780301787479033
CrystalFormer-mp20,formula_HfPbNO2_group_4_000077_relaxed.cif,0.9985683,-1.235581828903355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfPbNO2_group_4_000077_relaxed.cif,-1.3519514,HfPbNO2_group_4_000077,1.8,1.1661903789690602
CrystalFormer-mp20,formula_Gd2Dy2HoAl6Cu5HO_group_38_000290_relaxed.cif,0.00056320056,-20.392627819695804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Gd2Dy2HoAl6Cu5HO_group_38_000290_relaxed.cif,-0.6834574,Gd2Dy2HoAl6Cu5HO_group_38_000290,3.1666666666666665,1.707825127659933
CrystalFormer-mp20,formula_KCrN_group_186_000056_relaxed.cif,-0.00090875104,-3.8801001663054815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCrN_group_186_000056_relaxed.cif,-0.05134113,KCrN_group_186_000056,1.6666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_HfCrN2_group_36_000076_relaxed.cif,-0.0015739538,-0.2897642120995975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCrN2_group_36_000076_relaxed.cif,-1.2589628,HfCrN2_group_36_000076,4.25,0.82915619758885
CrystalFormer-mp20,formula_HfCuF2_group_129_000042_relaxed.cif,0.000937555,-6.574608842231114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCuF2_group_129_000042_relaxed.cif,-2.0514326,HfCuF2_group_129_000042,8.0,2.8284271247461903
CrystalFormer-mp20,formula_HoS_group_36_000049_relaxed.cif,-0.0026837885,-1.5435395015457198e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoS_group_36_000049_relaxed.cif,-2.2632735,HoS_group_36_000049,6.0,0.0
CrystalFormer-mp20,formula_KNO_group_4_000108_relaxed.cif,0.0011335164,-1.810406821776642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNO_group_4_000108_relaxed.cif,-0.72810245,KNO_group_4_000108,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_KNaVO8_group_82_000035_relaxed.cif,0.9990219,-1.9304013719444817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaVO8_group_82_000035_relaxed.cif,-1.2991593,KNaVO8_group_82_000035,2.1818181818181817,2.16661368869327
CrystalFormer-mp20,formula_GdCr4(CuO4)3_group_204_000083_relaxed.cif,1.0025015,-3.827966193341216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdCr4(CuO4)3_group_204_000083_relaxed.cif,-2.0627398,GdCr4(CuO4)3_group_204_000083,4.2,2.1354156504062622
CrystalFormer-mp20,formula_HfAl6GaCu2_group_164_000062_relaxed.cif,4.760921e-05,-2.721529270095059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAl6GaCu2_group_164_000062_relaxed.cif,-0.22357666,HfAl6GaCu2_group_164_000062,6.0,1.4142135623730951
CrystalFormer-mp20,formula_GdGa5Si_group_119_000030_relaxed.cif,0.00056545064,-3.328254041673103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdGa5Si_group_119_000030_relaxed.cif,-0.33403033,GdGa5Si_group_119_000030,4.285714285714286,3.1943828249996997
CrystalFormer-mp20,formula_KCuMoO9_group_146_000036_relaxed.cif,0.82175434,-0.9418305105182652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCuMoO9_group_146_000036_relaxed.cif,-1.1666707,KCuMoO9_group_146_000036,2.0,1.8708286933869707
CrystalFormer-mp20,formula_KNa3Nd2Ti2VO10_group_2_000083_relaxed.cif,0.9990897,-2.4160511138869967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa3Nd2Ti2VO10_group_2_000083_relaxed.cif,-2.925985,KNa3Nd2Ti2VO10_group_2_000083,2.210526315789474,1.3602997877179037
CrystalFormer-mp20,formula_KAsO2_group_122_000048_relaxed.cif,0.99688447,-13.51228173297287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KAsO2_group_122_000048_relaxed.cif,-1.5350565,KAsO2_group_122_000048,3.0,1.0
CrystalFormer-mp20,formula_GdSi4_group_86_000003_relaxed.cif,-0.0004741475,-0.9589637246618552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdSi4_group_86_000003_relaxed.cif,-0.18691641,GdSi4_group_86_000003,5.6,5.2
CrystalFormer-mp20,formula_InBiO4_group_141_000098_relaxed.cif,0.0029867366,-4.584036990631522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InBiO4_group_141_000098_relaxed.cif,-0.9335002,InBiO4_group_141_000098,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_HoCuS_group_31_000064_relaxed.cif,0.99932945,-1.4021201481361825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoCuS_group_31_000064_relaxed.cif,-1.311764,HoCuS_group_31_000064,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_KNaSmDyIn11CuPt_group_25_000015_relaxed.cif,-0.00052812323,-2.889678716710767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaSmDyIn11CuPt_group_25_000015_relaxed.cif,-0.21691363,KNaSmDyIn11CuPt_group_25_000015,4.3125,3.1168644099479206
CrystalFormer-mp20,formula_HfCu2GeAs_group_129_000079_relaxed.cif,0.0006635636,-0.9675250174682476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCu2GeAs_group_129_000079_relaxed.cif,-0.41142702,HfCu2GeAs_group_129_000079,6.8,1.469693845669907
CrystalFormer-mp20,formula_HfAgSnSe_group_31_000093_relaxed.cif,0.0033344105,-0.5214615080386431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAgSnSe_group_31_000093_relaxed.cif,-0.7639183,HfAgSnSe_group_31_000093,4.0,0.7071067811865476
CrystalFormer-mp20,formula_Hg2As_group_15_000387_relaxed.cif,-0.0014298037,-0.218256790455928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hg2As_group_15_000387_relaxed.cif,0.07407716,Hg2As_group_15_000387,3.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_HfF2_group_129_000172_relaxed.cif,0.0034534335,-10.621560286989595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfF2_group_129_000172_relaxed.cif,-2.634771,HfF2_group_129_000172,2.0,1.4142135623730951
CrystalFormer-mp20,formula_K2VO6_group_87_000021_relaxed.cif,-0.000166554,-6.222333858739284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2VO6_group_87_000021_relaxed.cif,-1.3650229,K2VO6_group_87_000021,4.0,4.546060565661952
CrystalFormer-mp20,formula_HfAlGaCu_group_129_000210_relaxed.cif,-0.0014783368,-1.9625579834386985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAlGaCu_group_129_000210_relaxed.cif,-0.42029354,HfAlGaCu_group_129_000210,9.0,3.3166247903554
CrystalFormer-mp20,formula_GdZn2Ga9_group_191_000247_relaxed.cif,-0.0010320283,-1.9893790393342807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdZn2Ga9_group_191_000247_relaxed.cif,-0.22682318,GdZn2Ga9_group_191_000247,4.0,3.082207001484488
CrystalFormer-mp20,formula_KDyVO6_group_163_000025_relaxed.cif,-0.0014589541,-1.5319118886705287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KDyVO6_group_163_000025_relaxed.cif,-2.1598935,KDyVO6_group_163_000025,2.6666666666666665,2.357022603955158
CrystalFormer-mp20,formula_Ge3W2_group_193_000018_relaxed.cif,0.00096422806,-0.2936637967060812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge3W2_group_193_000018_relaxed.cif,0.007846311,Ge3W2_group_193_000018,6.0,0.0
CrystalFormer-mp20,formula_HoS3_group_166_000635_relaxed.cif,1.3399869e-05,-5.265271407372551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoS3_group_166_000635_relaxed.cif,-1.3841826,HoS3_group_166_000635,7.5,0.8660254037844386
CrystalFormer-mp20,formula_In2FeO4_group_147_000016_relaxed.cif,0.0038851313,-3.3387967896614312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2FeO4_group_147_000016_relaxed.cif,-1.7924787,In2FeO4_group_147_000016,2.2857142857142856,0.880630571852711
CrystalFormer-mp20,formula_Hf2As_group_140_000135_relaxed.cif,-0.00071440265,-1.290216999772267e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2As_group_140_000135_relaxed.cif,-0.71333396,Hf2As_group_140_000135,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_In2AgSe4_group_15_000091_relaxed.cif,-0.00016168505,-0.2081242685519841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2AgSe4_group_15_000091_relaxed.cif,-0.47238687,In2AgSe4_group_15_000091,3.4285714285714284,0.9035079029052512
CrystalFormer-mp20,formula_HfPd3_group_194_000206_relaxed.cif,-0.00070491806,-1.8246737602047365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfPd3_group_194_000206_relaxed.cif,-0.72479856,HfPd3_group_194_000206,4.5,0.8660254037844386
CrystalFormer-mp20,formula_K2VF4_group_128_000010_relaxed.cif,0.99935174,-1.0179059101487438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2VF4_group_128_000010_relaxed.cif,-2.8563194,K2VF4_group_128_000010,2.857142857142857,1.355261854357877
CrystalFormer-mp20,formula_Hf2Sb_group_140_000024_relaxed.cif,-0.00064704195,-1.0581441364793705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2Sb_group_140_000024_relaxed.cif,-0.46751812,Hf2Sb_group_140_000024,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_HfN6O_group_164_000254_relaxed.cif,0.6217774,-20.499480036034097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfN6O_group_164_000254_relaxed.cif,0.63585865,HfN6O_group_164_000254,3.75,1.299038105676658
CrystalFormer-mp20,formula_KCuSe2_group_122_000033_relaxed.cif,1.0010326,-1.221995986329212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCuSe2_group_122_000033_relaxed.cif,-0.6751026,KCuSe2_group_122_000033,5.0,4.123105625617661
CrystalFormer-mp20,formula_Hf(TiSi2)2_group_119_000033_relaxed.cif,-0.0006741658,-3.200264010861228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf(TiSi2)2_group_119_000033_relaxed.cif,0.17325673,Hf(TiSi2)2_group_119_000033,6.285714285714286,2.6029810226126564
CrystalFormer-mp20,formula_HfU4MnAl2CuSi_group_46_000034_relaxed.cif,-0.00014144555,-0.921850072286381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfU4MnAl2CuSi_group_46_000034_relaxed.cif,-0.23619357,HfU4MnAl2CuSi_group_46_000034,3.8,1.7776388834631178
CrystalFormer-mp20,formula_K2VS2_group_72_000072_relaxed.cif,0.99715376,-1.903052797076101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2VS2_group_72_000072_relaxed.cif,-1.2603871,K2VS2_group_72_000072,3.2,0.9797958971132713
CrystalFormer-mp20,formula_K2GeSe4_group_70_000048_relaxed.cif,0.997574,-1.8154684187639345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2GeSe4_group_70_000048_relaxed.cif,-0.7613872,K2GeSe4_group_70_000048,2.857142857142857,2.2314999074019015
CrystalFormer-mp20,formula_HfGa4_group_136_000011_relaxed.cif,0.000989642,-2.2143431584697497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfGa4_group_136_000011_relaxed.cif,-0.042795673,HfGa4_group_136_000011,4.8,1.6
CrystalFormer-mp20,formula_In2BiSb5_group_87_000066_relaxed.cif,0.00057385117,-1.6998053701070406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2BiSb5_group_87_000066_relaxed.cif,-0.04744816,In2BiSb5_group_87_000066,5.0,1.0
CrystalFormer-mp20,formula_KNdS2_group_59_000068_relaxed.cif,-0.0022899136,-5.652018004434499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNdS2_group_59_000068_relaxed.cif,-1.8295588,KNdS2_group_59_000068,6.0,2.0
CrystalFormer-mp20,formula_HfCuPd2_group_225_001196_relaxed.cif,-0.00020699948,-1.5336335804981902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCuPd2_group_225_001196_relaxed.cif,-0.5781144,HfCuPd2_group_225_001196,8.0,0.0
CrystalFormer-mp20,formula_Hf3Ni3P_group_189_000215_relaxed.cif,-0.0006777197,-2.352869782510065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3Ni3P_group_189_000215_relaxed.cif,-0.70268106,Hf3Ni3P_group_189_000215,4.714285714285714,2.3733211036908783
CrystalFormer-mp20,formula_KNa2WO6_group_216_000157_relaxed.cif,0.9996091,-3.5891273784957343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa2WO6_group_216_000157_relaxed.cif,-1.9413832,KNa2WO6_group_216_000157,4.2,4.354308211415448
CrystalFormer-mp20,formula_GeMo2_group_122_000027_relaxed.cif,0.0003441237,-3.5731650745255394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeMo2_group_122_000027_relaxed.cif,0.23542586,GeMo2_group_122_000027,8.0,0.0
CrystalFormer-mp20,formula_KAsN2_group_122_000068_relaxed.cif,0.99956894,-0.2516280767266959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KAsN2_group_122_000068_relaxed.cif,-0.20324117,KAsN2_group_122_000068,3.0,1.0
CrystalFormer-mp20,formula_HfCuSnSe2_group_4_000085_relaxed.cif,0.9979938,-0.0180783434127396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCuSnSe2_group_4_000085_relaxed.cif,-0.71798193,HfCuSnSe2_group_4_000085,4.2,2.5612496949731396
CrystalFormer-mp20,formula_KBr_group_33_000025_relaxed.cif,0.99781823,-1.2907416730883865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KBr_group_33_000025_relaxed.cif,-1.8892599,KBr_group_33_000025,6.0,0.0
CrystalFormer-mp20,formula_HfCuO_group_129_000149_relaxed.cif,-0.0005199872,-3.479507114438517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCuO_group_129_000149_relaxed.cif,-1.6558243,HfCuO_group_129_000149,4.666666666666667,0.4714045207910317
CrystalFormer-mp20,formula_HoErS_group_11_000159_relaxed.cif,-0.00055765733,-5.8430019776692754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoErS_group_11_000159_relaxed.cif,-1.5769522,HoErS_group_11_000159,4.0,1.4142135623730951
CrystalFormer-mp20,formula_GeI3_group_148_000084_relaxed.cif,1.0013644,-0.1549801977365183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeI3_group_148_000084_relaxed.cif,-0.37701917,GeI3_group_148_000084,3.0,1.7320508075688772
CrystalFormer-mp20,formula_KNaFeWO6_group_216_000082_relaxed.cif,0.98580027,-7.4343229378914115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaFeWO6_group_216_000082_relaxed.cif,-1.6747926,KNaFeWO6_group_216_000082,4.2,4.354308211415448
CrystalFormer-mp20,formula_KNaBe6Al_group_216_000191_relaxed.cif,-0.003344953,-8.367121464326924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaBe6Al_group_216_000191_relaxed.cif,0.98298764,KNaBe6Al_group_216_000191,3.3333333333333335,3.6817870057290865
CrystalFormer-mp20,formula_KCuF4_group_127_000054_relaxed.cif,-0.00018256903,-6.366058270162523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCuF4_group_127_000054_relaxed.cif,-2.0527427,KCuF4_group_127_000054,4.0,2.8284271247461903
CrystalFormer-mp20,formula_In2Te2Se_group_31_000086_relaxed.cif,-0.00087847933,-0.3448508585904177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2Te2Se_group_31_000086_relaxed.cif,-0.34315544,In2Te2Se_group_31_000086,2.4,1.019803902718557
CrystalFormer-mp20,formula_Hf2CuO2_group_58_000038_relaxed.cif,-0.002585683,-3.971737823671834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2CuO2_group_58_000038_relaxed.cif,-1.7914593,Hf2CuO2_group_58_000038,2.4,1.3564659966250538
CrystalFormer-mp20,formula_In2Ga2Te3_group_31_000071_relaxed.cif,-0.00077165663,-0.5031448371457141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2Ga2Te3_group_31_000071_relaxed.cif,-0.31882685,In2Ga2Te3_group_31_000071,3.0,1.8516401995451028
CrystalFormer-mp20,formula_GePt3_group_189_000211_relaxed.cif,0.00055807084,-0.5438728898498876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GePt3_group_189_000211_relaxed.cif,-0.36256975,GePt3_group_189_000211,6.0,0.0
CrystalFormer-mp20,formula_Gd2Y6Th2N2O21_group_8_000197_relaxed.cif,1.0017327,-3.287275110799321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Gd2Y6Th2N2O21_group_8_000197_relaxed.cif,-2.6188443,Gd2Y6Th2N2O21_group_8_000197,2.8181818181818183,1.5463455542027966
CrystalFormer-mp20,formula_KF_group_11_000066_relaxed.cif,0.99797153,-0.3312255883994677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KF_group_11_000066_relaxed.cif,-2.6620255,KF_group_11_000066,4.0,0.0
CrystalFormer-mp20,formula_HfUOF2_group_4_000086_relaxed.cif,-0.0010716878,-0.5508017499545302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfUOF2_group_4_000086_relaxed.cif,-3.0263278,HfUOF2_group_4_000086,4.8,1.6
CrystalFormer-mp20,formula_HoNi2_group_136_000071_relaxed.cif,-0.0007550344,-0.8234563968724816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoNi2_group_136_000071_relaxed.cif,-0.38123113,HoNi2_group_136_000071,6.0,1.4142135623730951
CrystalFormer-mp20,formula_Hf2Cu3O8_group_10_000064_relaxed.cif,-0.0017486848,-3.1254068594981512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2Cu3O8_group_10_000064_relaxed.cif,-2.1320617,Hf2Cu3O8_group_10_000064,3.3846153846153846,0.8355984993230934
CrystalFormer-mp20,formula_Ho6Fe_group_148_000111_relaxed.cif,-0.0011305027,-0.5372991935259344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho6Fe_group_148_000111_relaxed.cif,-0.045531273,Ho6Fe_group_148_000111,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_GeS2_group_122_000022_relaxed.cif,0.99817944,-0.5581735131506249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeS2_group_122_000022_relaxed.cif,-0.77649796,GeS2_group_122_000022,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_HfGa2_group_227_000193_relaxed.cif,-0.0010219067,-1.872669812577649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfGa2_group_227_000193_relaxed.cif,-0.42693183,HfGa2_group_227_000193,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_KNa9SrCeO3_group_6_000050_relaxed.cif,-0.0016972572,-2.249999904152405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa9SrCeO3_group_6_000050_relaxed.cif,-0.8735399,KNa9SrCeO3_group_6_000050,2.6,2.0264912204760885
CrystalFormer-mp20,formula_Gd2AlGe5_group_97_000010_relaxed.cif,-0.0007805526,-2.043680603399828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Gd2AlGe5_group_97_000010_relaxed.cif,-0.45251712,Gd2AlGe5_group_97_000010,12.0,0.0
CrystalFormer-mp20,formula_KLiCaBiO6_group_216_000074_relaxed.cif,0.9934969,-6.246045947241183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KLiCaBiO6_group_216_000074_relaxed.cif,-1.2327399,KLiCaBiO6_group_216_000074,4.2,4.354308211415448
CrystalFormer-mp20,formula_K2Se_group_15_000190_relaxed.cif,0.9975562,-2.137647093778801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Se_group_15_000190_relaxed.cif,-1.0354441,K2Se_group_15_000190,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_K3B4Ir3_group_174_000007_relaxed.cif,-0.00077817217,-1.2326847307380622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3B4Ir3_group_174_000007_relaxed.cif,0.23192352,K3B4Ir3_group_174_000007,3.0,0.7745966692414834
CrystalFormer-mp20,formula_KMn2VCr(CuS5)4_group_3_000021_relaxed.cif,0.0031840913,-1.363933395473521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KMn2VCr(CuS5)4_group_3_000021_relaxed.cif,-0.7475451,KMn2VCr(CuS5)4_group_3_000021,2.8275862068965516,1.4158941494929524
CrystalFormer-mp20,formula_HfS3_group_194_000426_relaxed.cif,0.0024526976,-6.690276474529049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfS3_group_194_000426_relaxed.cif,-1.3439264,HfS3_group_194_000426,4.5,0.8660254037844386
CrystalFormer-mp20,formula_Ho_group_227_000092_relaxed.cif,-0.0009397045,6.6749194229136625e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho_group_227_000092_relaxed.cif,0.032413915,Ho_group_227_000092,6.0,0.0
CrystalFormer-mp20,formula_HfO2_group_118_000000_relaxed.cif,0.9978279,-8.60495339001357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfO2_group_118_000000_relaxed.cif,-3.2349217,HfO2_group_118_000000,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_InRuO2_group_122_000069_relaxed.cif,0.0029747523,-2.823064932700039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InRuO2_group_122_000069_relaxed.cif,-0.89040685,InRuO2_group_122_000069,5.0,0.7071067811865476
CrystalFormer-mp20,formula_Gd2CuPb3_group_193_000183_relaxed.cif,-0.00021713972,-1.325191669637289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Gd2CuPb3_group_193_000183_relaxed.cif,-0.27326077,Gd2CuPb3_group_193_000183,7.0,1.0
CrystalFormer-mp20,formula_In4Ga5Co8(NiSn)2_group_10_000085_relaxed.cif,-0.00039689615,-3.2581712166272245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In4Ga5Co8(NiSn)2_group_10_000085_relaxed.cif,0.086766794,In4Ga5Co8(NiSn)2_group_10_000085,4.095238095238095,1.6302135970117797
CrystalFormer-mp20,formula_HfAl2_group_118_000003_relaxed.cif,-4.3310225e-05,-2.3956283699272856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAl2_group_118_000003_relaxed.cif,-0.17716157,HfAl2_group_118_000003,7.333333333333333,2.211083193570267
CrystalFormer-mp20,formula_GeS3_group_148_000163_relaxed.cif,0.9982203,-6.652927923540733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeS3_group_148_000163_relaxed.cif,-0.42648205,GeS3_group_148_000163,3.0,0.0
CrystalFormer-mp20,formula_In7Cu12_group_12_000293_relaxed.cif,-0.0002393499,-1.0385505260427463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In7Cu12_group_12_000293_relaxed.cif,0.042258173,In7Cu12_group_12_000293,5.894736842105263,0.7877173445839877
CrystalFormer-mp20,formula_HoEr2S_group_36_000124_relaxed.cif,-0.0017247275,-0.0961204835662287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoEr2S_group_36_000124_relaxed.cif,-1.1118094,HoEr2S_group_36_000124,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Hf3Mo3P_group_189_000230_relaxed.cif,-0.00046288595,-1.3795268162092764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3Mo3P_group_189_000230_relaxed.cif,-0.46828035,Hf3Mo3P_group_189_000230,4.714285714285714,2.3733211036908783
CrystalFormer-mp20,formula_InMo2W4S10N_group_186_000098_relaxed.cif,9.537861e-05,-4.539546662831037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InMo2W4S10N_group_186_000098_relaxed.cif,-0.74231017,InMo2W4S10N_group_186_000098,2.8333333333333335,1.5723301886761005
CrystalFormer-mp20,formula_KH_group_11_000154_relaxed.cif,0.9983691,-2.448962244094208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KH_group_11_000154_relaxed.cif,-0.29929668,KH_group_11_000154,6.0,0.0
CrystalFormer-mp20,formula_KAsSe4_group_38_000223_relaxed.cif,0.7930045,-0.6154990651027967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KAsSe4_group_38_000223_relaxed.cif,-0.55523264,KAsSe4_group_38_000223,3.5,2.565800719723442
CrystalFormer-mp20,formula_K2V2WO2_group_21_000003_relaxed.cif,-0.0020737797,-1.0593725098343203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2V2WO2_group_21_000003_relaxed.cif,-1.1898881,K2V2WO2_group_21_000003,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_In2Ga(TeS)2_group_31_000072_relaxed.cif,0.0051611923,-2.611245769348548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2Ga(TeS)2_group_31_000072_relaxed.cif,-0.68094254,In2Ga(TeS)2_group_31_000072,2.142857142857143,0.832993127835043
CrystalFormer-mp20,formula_HfTl2Cu9Sn4_group_87_000069_relaxed.cif,0.0014786907,-0.8600513197090954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfTl2Cu9Sn4_group_87_000069_relaxed.cif,-0.019211233,HfTl2Cu9Sn4_group_87_000069,4.75,2.8613807855648994
CrystalFormer-mp20,formula_HfCuSi2_group_129_000124_relaxed.cif,-0.0002328977,-1.774057352996251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCuSi2_group_129_000124_relaxed.cif,-0.37749678,HfCuSi2_group_129_000124,6.75,1.7853571071357126
CrystalFormer-mp20,formula_GeOs3_group_189_000141_relaxed.cif,-0.000992436,-1.0101323149579164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeOs3_group_189_000141_relaxed.cif,-0.018484324,GeOs3_group_189_000141,7.5,0.8660254037844386
CrystalFormer-mp20,formula_HgAs_group_225_002375_relaxed.cif,-0.003085371,-1.089306977504666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HgAs_group_225_002375_relaxed.cif,0.11946496,HgAs_group_225_002375,6.0,0.0
CrystalFormer-mp20,formula_K2Ge_group_72_000056_relaxed.cif,0.99515975,-1.8143254749157656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Ge_group_72_000056_relaxed.cif,-0.10101174,K2Ge_group_72_000056,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_K2Sb_group_72_000063_relaxed.cif,-0.0029355884,-0.3441626813622004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Sb_group_72_000063_relaxed.cif,-0.44124034,K2Sb_group_72_000063,3.3333333333333335,1.8856180831641267
CrystalFormer-mp20,formula_HoSe4_group_141_000097_relaxed.cif,-0.001247026,-3.3307891897302344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoSe4_group_141_000097_relaxed.cif,-1.1489311,HoSe4_group_141_000097,3.2,0.39999999999999997
CrystalFormer-mp20,formula_K2Mn_group_70_000049_relaxed.cif,-0.0016299114,-2.4296181344233347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Mn_group_70_000049_relaxed.cif,0.864995,K2Mn_group_70_000049,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Hf6Al2Cu_group_189_000039_relaxed.cif,-0.00075820833,-9.743468462108577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf6Al2Cu_group_189_000039_relaxed.cif,-0.27943212,Hf6Al2Cu_group_189_000039,7.0,3.8297084310253524
CrystalFormer-mp20,formula_Ge4Mo_group_87_000023_relaxed.cif,-0.0008224398,-4.274324121820605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge4Mo_group_87_000023_relaxed.cif,0.015405923,Ge4Mo_group_87_000023,6.0,0.0
CrystalFormer-mp20,formula_K2Fe2Ir(NO5)2_group_147_000021_relaxed.cif,-0.0021529049,-5.974910658814856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Fe2Ir(NO5)2_group_147_000021_relaxed.cif,-0.5074513,K2Fe2Ir(NO5)2_group_147_000021,3.764705882352941,1.8638799432652777
CrystalFormer-mp20,formula_KGe_group_72_000070_relaxed.cif,0.99502707,-2.2883665000034434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KGe_group_72_000070_relaxed.cif,-0.21955174,KGe_group_72_000070,3.0,1.0
CrystalFormer-mp20,formula_K2MoO4_group_84_000013_relaxed.cif,0.020779237,-7.581727771716213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2MoO4_group_84_000013_relaxed.cif,-2.0106392,K2MoO4_group_84_000013,2.857142857142857,2.231499907401901
CrystalFormer-mp20,formula_HoZn_group_225_000522_relaxed.cif,-0.0021164268,-2.259897550225846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoZn_group_225_000522_relaxed.cif,-0.21176276,HoZn_group_225_000522,6.0,0.0
CrystalFormer-mp20,formula_KMn6Cr2(OF3)3_group_10_000095_relaxed.cif,0.41270396,-9.585775323444205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KMn6Cr2(OF3)3_group_10_000095_relaxed.cif,-1.6690891,KMn6Cr2(OF3)3_group_10_000095,2.2857142857142856,1.0301575072754257
CrystalFormer-mp20,formula_KNa2GaGeTe3Se_group_5_000182_relaxed.cif,0.99902904,-0.1347631817476915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa2GaGeTe3Se_group_5_000182_relaxed.cif,-0.83357537,KNa2GaGeTe3Se_group_5_000182,2.888888888888889,1.6292086998461313
CrystalFormer-mp20,formula_HfAl4Cu_group_107_000077_relaxed.cif,2.3756176e-05,-2.509985791202036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAl4Cu_group_107_000077_relaxed.cif,-0.23060414,HfAl4Cu_group_107_000077,10.0,1.4142135623730951
CrystalFormer-mp20,formula_In(GaCu3)2_group_47_000038_relaxed.cif,-0.0005459413,-2.139841328537945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In(GaCu3)2_group_47_000038_relaxed.cif,0.07206221,In(GaCu3)2_group_47_000038,5.555555555555555,1.5713484026367723
CrystalFormer-mp20,formula_KCl3O_group_173_000004_relaxed.cif,0.9999958,-9.559699060096154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCl3O_group_173_000004_relaxed.cif,-0.6217511,KCl3O_group_173_000004,2.4,1.9595917942265424
CrystalFormer-mp20,formula_HfGaCu_group_129_000202_relaxed.cif,-0.0015818328,-2.493333726410951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfGaCu_group_129_000202_relaxed.cif,-0.31683207,HfGaCu_group_129_000202,6.666666666666667,1.8856180831641267
CrystalFormer-mp20,formula_GdZn4O3_group_139_000388_relaxed.cif,-0.0002782941,-5.425244913862165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdZn4O3_group_139_000388_relaxed.cif,-1.1521475,GdZn4O3_group_139_000388,2.0,1.224744871391589
CrystalFormer-mp20,formula_HoScO_group_12_000261_relaxed.cif,-0.0012940764,-1.176284462281187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoScO_group_12_000261_relaxed.cif,-2.1821752,HoScO_group_12_000261,3.0,0.0
CrystalFormer-mp20,formula_KMoO4_group_13_000026_relaxed.cif,0.9985093,-2.482908388094312e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KMoO4_group_13_000026_relaxed.cif,-1.6199253,KMoO4_group_13_000026,2.3333333333333335,1.9720265943665387
CrystalFormer-mp20,formula_Ho6FeCu_group_148_000200_relaxed.cif,-0.0010295659,-1.904512168503558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho6FeCu_group_148_000200_relaxed.cif,0.24309772,Ho6FeCu_group_148_000200,4.5,0.8660254037844386
CrystalFormer-mp20,formula_KNaSr3YbSmMgIn9GaAg2Cl_group_8_000193_relaxed.cif,-0.00095995516,-1.257424599904424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaSr3YbSmMgIn9GaAg2Cl_group_8_000193_relaxed.cif,-0.5105897,KNaSr3YbSmMgIn9GaAg2Cl_group_8_000193,4.714285714285714,2.528746294733667
CrystalFormer-mp20,formula_KMn(MoO5)2_group_83_000003_relaxed.cif,0.0059881173,-7.159075134877463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KMn(MoO5)2_group_83_000003_relaxed.cif,-0.069207005,KMn(MoO5)2_group_83_000003,2.2857142857142856,1.4846149779161808
CrystalFormer-mp20,formula_Hf2OsRu_group_225_002377_relaxed.cif,7.711351e-07,-1.5322048977504949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2OsRu_group_225_002377_relaxed.cif,-0.75543046,Hf2OsRu_group_225_002377,8.0,0.0
CrystalFormer-mp20,formula_Ge2S3_group_8_000246_relaxed.cif,1.0000215,-5.936405598039066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge2S3_group_8_000246_relaxed.cif,-0.5296387,Ge2S3_group_8_000246,3.2,0.39999999999999997
CrystalFormer-mp20,formula_IrW6_group_223_000018_relaxed.cif,0.0011713132,-2.793465326641519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_IrW6_group_223_000018_relaxed.cif,1.5374893,IrW6_group_223_000018,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_Ge4W3_group_174_000002_relaxed.cif,0.0004974231,-7.18548966873324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge4W3_group_174_000002_relaxed.cif,0.034656346,Ge4W3_group_174_000002,6.0,0.0
CrystalFormer-mp20,formula_GdGa10_group_71_000102_relaxed.cif,0.00010578334,-3.2087959735920664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdGa10_group_71_000102_relaxed.cif,-0.22087142,GdGa10_group_71_000102,3.6363636363636362,2.0123585110162416
CrystalFormer-mp20,formula_K4Na2Sr2Ca4Ga4CuO8_group_65_000097_relaxed.cif,0.050526436,-10.09499023733076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K4Na2Sr2Ca4Ga4CuO8_group_65_000097_relaxed.cif,-1.4927734,K4Na2Sr2Ca4Ga4CuO8_group_65_000097,1.92,1.0166612021711068
CrystalFormer-mp20,formula_KBa2W(NO3)2_group_164_000142_relaxed.cif,0.98648226,-3.2770152368373897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KBa2W(NO3)2_group_164_000142_relaxed.cif,-1.0791414,KBa2W(NO3)2_group_164_000142,2.6666666666666665,1.8856180831641267
CrystalFormer-mp20,formula_GdErUTe3_group_26_000032_relaxed.cif,-0.00017647445,-0.3627630443743135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdErUTe3_group_26_000032_relaxed.cif,-1.3931316,GdErUTe3_group_26_000032,4.833333333333333,0.372677996249965
CrystalFormer-mp20,formula_K3P_group_189_000166_relaxed.cif,-0.0033605099,-5.56165951802756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3P_group_189_000166_relaxed.cif,-0.13574736,K3P_group_189_000166,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Hf5ScAl10CN4_group_1_000096_relaxed.cif,-0.0002615489,-8.9746149209463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf5ScAl10CN4_group_1_000096_relaxed.cif,-0.75052273,Hf5ScAl10CN4_group_1_000096,2.4761904761904763,1.6509462688914016
CrystalFormer-mp20,formula_KCeUV3W3O11F_group_6_000097_relaxed.cif,0.014132623,-4.001857266841659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KCeUV3W3O11F_group_6_000097_relaxed.cif,-2.0620794,KCeUV3W3O11F_group_6_000097,2.4285714285714284,1.0033955955097849
CrystalFormer-mp20,formula_InHgSe_group_31_000059_relaxed.cif,-0.0011092834,-0.7407347285248101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InHgSe_group_31_000059_relaxed.cif,-0.26575342,InHgSe_group_31_000059,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Ho(ReSi3)2_group_65_000135_relaxed.cif,-0.0002130866,-3.545213171937661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ho(ReSi3)2_group_65_000135_relaxed.cif,0.010644853,Ho(ReSi3)2_group_65_000135,4.222222222222222,2.199887763691481
CrystalFormer-mp20,formula_InO4_group_141_000085_relaxed.cif,0.006763689,-9.205275918299764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InO4_group_141_000085_relaxed.cif,-0.6282377,InO4_group_141_000085,3.2,4.4
CrystalFormer-mp20,formula_GdRu7O12_group_204_000067_relaxed.cif,-0.0028366894,-2.1688690289783645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdRu7O12_group_204_000067_relaxed.cif,-1.6287047,GdRu7O12_group_204_000067,4.2,2.1354156504062622
CrystalFormer-mp20,formula_Ge_group_74_000081_relaxed.cif,-0.000105172396,-1.606798255707118e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Ge_group_74_000081_relaxed.cif,0.19258958,Ge_group_74_000081,10.666666666666666,0.9428090415820632
CrystalFormer-mp20,formula_GdFe3O16_group_204_000068_relaxed.cif,-0.000820972,-16.395465514865908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdFe3O16_group_204_000068_relaxed.cif,0.3658755,GdFe3O16_group_204_000068,4.2,2.1354156504062622
CrystalFormer-mp20,formula_In2Se_group_31_000045_relaxed.cif,0.0030875206,-0.216264517498139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2Se_group_31_000045_relaxed.cif,-0.092958435,In2Se_group_31_000045,4.0,1.4142135623730951
CrystalFormer-mp20,formula_In(Pd2Pb)2_group_128_000012_relaxed.cif,-0.0011520982,-1.767940002127246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In(Pd2Pb)2_group_128_000012_relaxed.cif,-0.31534815,In(Pd2Pb)2_group_128_000012,6.857142857142857,1.2453996981544782
CrystalFormer-mp20,formula_KNa2VS4_group_166_000392_relaxed.cif,-0.0016323999,-3.239223601105086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa2VS4_group_166_000392_relaxed.cif,-1.2508254,KNa2VS4_group_166_000392,4.5,1.5
CrystalFormer-mp20,formula_GdYZnS_group_36_000058_relaxed.cif,-0.0031177625,-0.723217141618466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GdYZnS_group_36_000058_relaxed.cif,-1.3237245,GdYZnS_group_36_000058,6.5,0.5
CrystalFormer-mp20,formula_K2AsS4_group_42_000020_relaxed.cif,0.99995446,-1.9623407884885675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2AsS4_group_42_000020_relaxed.cif,-0.9301038,K2AsS4_group_42_000020,2.5714285714285716,2.1946130708196026
CrystalFormer-mp20,formula_K3Bi_group_225_002771_relaxed.cif,0.9973427,-1.8039573847347977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K3Bi_group_225_002771_relaxed.cif,-0.32234672,K3Bi_group_225_002771,8.0,0.0
CrystalFormer-mp20,formula_K2NdCuClO2_group_107_000086_relaxed.cif,8.574873e-05,-1.470531454076755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2NdCuClO2_group_107_000086_relaxed.cif,-2.0218894,K2NdCuClO2_group_107_000086,4.142857142857143,2.166535841157586
CrystalFormer-mp20,formula_K2As_group_107_000050_relaxed.cif,0.9968027,-1.3891989526949025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2As_group_107_000050_relaxed.cif,-0.33980125,K2As_group_107_000050,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_In2Te_group_31_000031_relaxed.cif,0.00048225746,-0.5829749232358226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2Te_group_31_000031_relaxed.cif,-0.058645844,In2Te_group_31_000031,8.666666666666666,0.9428090415820634
CrystalFormer-mp20,formula_HfTi9Ge7Sb_group_46_000043_relaxed.cif,-0.00039150193,-0.2231729086381034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfTi9Ge7Sb_group_46_000043_relaxed.cif,-0.53701746,HfTi9Ge7Sb_group_46_000043,6.5,2.088327347690278
CrystalFormer-mp20,formula_Hf2Zr2Cu3Sn2_group_10_000057_relaxed.cif,4.5128167e-05,-3.126952563745536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf2Zr2Cu3Sn2_group_10_000057_relaxed.cif,-0.1812887,Hf2Zr2Cu3Sn2_group_10_000057,3.3333333333333335,2.581988897471611
CrystalFormer-mp20,formula_InBiS4_group_12_000485_relaxed.cif,0.9990996,-2.1555477345230143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InBiS4_group_12_000485_relaxed.cif,-0.4850537,InBiS4_group_12_000485,2.0,1.8257418583505538
CrystalFormer-mp20,formula_HoAl2V4(Ga2Cu)2_group_47_000046_relaxed.cif,-0.00013017654,-4.048357027284788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HoAl2V4(Ga2Cu)2_group_47_000046_relaxed.cif,-0.26976764,HoAl2V4(Ga2Cu)2_group_47_000046,2.0,1.3587324409735149
CrystalFormer-mp20,formula_GeP3_group_182_000010_relaxed.cif,0.9985181,-2.0991619571572446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeP3_group_182_000010_relaxed.cif,0.38172725,GeP3_group_182_000010,3.0,1.7320508075688772
CrystalFormer-mp20,formula_HfU5CuSiGe2_group_115_000022_relaxed.cif,-0.00010066107,-2.010526048198245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfU5CuSiGe2_group_115_000022_relaxed.cif,-0.10687786,HfU5CuSiGe2_group_115_000022,6.8,1.9390719429665317
CrystalFormer-mp20,formula_Hf8Sc2AlSi4Ge_group_97_000018_relaxed.cif,-0.00020936504,-1.5828459843186148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf8Sc2AlSi4Ge_group_97_000018_relaxed.cif,-0.6728122,Hf8Sc2AlSi4Ge_group_97_000018,8.0,1.5811388300841898
CrystalFormer-mp20,formula_InPd4_group_136_000050_relaxed.cif,-0.00041215494,-1.892957022846765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_InPd4_group_136_000050_relaxed.cif,-0.32475674,InPd4_group_136_000050,8.0,0.0
CrystalFormer-mp20,formula_HfNOF_group_4_000069_relaxed.cif,0.99857545,-0.6793006182370408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfNOF_group_4_000069_relaxed.cif,-2.4203525,HfNOF_group_4_000069,1.0,0.0
CrystalFormer-mp20,formula_GeSbTe5W2_group_187_000161_relaxed.cif,-0.0011389777,-6.087456759732987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_GeSbTe5W2_group_187_000161_relaxed.cif,0.09759107,GeSbTe5W2_group_187_000161,4.0,1.4142135623730951
CrystalFormer-mp20,formula_KLiBiMoO6_group_82_000094_relaxed.cif,1.0003464,-4.489096083402244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KLiBiMoO6_group_82_000094_relaxed.cif,-1.882181,KLiBiMoO6_group_82_000094,3.2,2.4819347291981715
CrystalFormer-mp20,formula_KAlCdIn3(GaAs)2_group_186_000096_relaxed.cif,-0.0008780062,-2.681303872338733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KAlCdIn3(GaAs)2_group_186_000096_relaxed.cif,-0.007124871,KAlCdIn3(GaAs)2_group_186_000096,4.7,3.950949253027682
CrystalFormer-mp20,formula_HgBiWO2_group_11_000193_relaxed.cif,-0.0012900978,-9.240975370102566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HgBiWO2_group_11_000193_relaxed.cif,-1.0646639,HgBiWO2_group_11_000193,3.0,1.7888543819998317
CrystalFormer-mp20,formula_KNaPtO4_group_13_000032_relaxed.cif,0.99685764,-0.4207991101509613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNaPtO4_group_13_000032_relaxed.cif,-1.3580669,KNaPtO4_group_13_000032,3.142857142857143,2.0303814862216996
CrystalFormer-mp20,formula_HfCr2Cu_group_70_000042_relaxed.cif,-0.0010651499,-5.9206405446653685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfCr2Cu_group_70_000042_relaxed.cif,0.4511303,HfCr2Cu_group_70_000042,5.5,3.570714214271425
CrystalFormer-mp20,formula_Hf3PPd3_group_189_000047_relaxed.cif,-8.7890774e-05,-1.1434358544131331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3PPd3_group_189_000047_relaxed.cif,-0.8452145,Hf3PPd3_group_189_000047,4.285714285714286,1.979486637221574
CrystalFormer-mp20,formula_K2MoO12_group_82_000065_relaxed.cif,0.99999964,-0.9761734663272408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2MoO12_group_82_000065_relaxed.cif,-1.2755193,K2MoO12_group_82_000065,1.8666666666666667,1.9275776393067947
CrystalFormer-mp20,formula_K2NaCuPO3_group_46_000044_relaxed.cif,1.0009146,-3.0404659648268555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2NaCuPO3_group_46_000044_relaxed.cif,-1.7730806,K2NaCuPO3_group_46_000044,2.125,0.9270248108869579
CrystalFormer-mp20,formula_Hf3Si_group_176_000040_relaxed.cif,-0.00013872981,-1.0816406607292741e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_Hf3Si_group_176_000040_relaxed.cif,-0.062124155,Hf3Si_group_176_000040,12.0,0.0
CrystalFormer-mp20,formula_K2Si_group_72_000026_relaxed.cif,0.9966012,-5.072221745726566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Si_group_72_000026_relaxed.cif,0.278036,K2Si_group_72_000026,4.666666666666667,1.8856180831641267
CrystalFormer-mp20,formula_HgSe_group_31_000036_relaxed.cif,-0.0013281107,-0.3344321343898271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HgSe_group_31_000036_relaxed.cif,-0.1390225,HgSe_group_31_000036,4.0,0.0
CrystalFormer-mp20,formula_HfOsO5_group_74_000144_relaxed.cif,0.004495524,-3.4759170794812784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfOsO5_group_74_000144_relaxed.cif,-2.5240202,HfOsO5_group_74_000144,2.2857142857142856,1.8294640678379563
CrystalFormer-mp20,formula_KNa3CoO5_group_127_000099_relaxed.cif,0.008124359,-11.553477186129324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_KNa3CoO5_group_127_000099_relaxed.cif,-0.9316478,KNa3CoO5_group_127_000099,4.0,2.756809750418044
CrystalFormer-mp20,formula_K2Al4AgAu3_group_123_000267_relaxed.cif,-0.0006801635,-3.92319097047808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_K2Al4AgAu3_group_123_000267_relaxed.cif,-0.19833326,K2Al4AgAu3_group_123_000267,6.6,1.2
CrystalFormer-mp20,formula_In2SeS4_group_67_000007_relaxed.cif,0.9998716,-2.4469336620203297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_In2SeS4_group_67_000007_relaxed.cif,-0.5733021,In2SeS4_group_67_000007,2.0,0.7559289460184544
CrystalFormer-mp20,formula_HfGa6_group_166_000210_relaxed.cif,0.0005008206,-1.075445413274711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfGa6_group_166_000210_relaxed.cif,-0.25662357,HfGa6_group_166_000210,6.857142857142857,0.34992710611188266
CrystalFormer-mp20,formula_HfAl6_group_164_000303_relaxed.cif,0.0005576983,-0.6540530676164222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part0/formula_HfAl6_group_164_000303_relaxed.cif,-0.15694411,HfAl6_group_164_000303,6.571428571428571,4.836088822803074
CrystalFormer-mp20,formula_Be2CuO_group_129_000076_relaxed.cif,-0.0015256889,-17.41107526036115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be2CuO_group_129_000076_relaxed.cif,-0.6937423,Be2CuO_group_129_000076,4.0,0.0
CrystalFormer-mp20,formula_Be2AlNi5_group_123_000139_relaxed.cif,-0.00090284646,-2.92592587060692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be2AlNi5_group_123_000139_relaxed.cif,-0.2309717,Be2AlNi5_group_123_000139,5.25,4.548351349665063
CrystalFormer-mp20,formula_Al8Fe3MoRu_group_187_000107_relaxed.cif,0.0013589449,-3.1387883018948406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al8Fe3MoRu_group_187_000107_relaxed.cif,-0.28869417,Al8Fe3MoRu_group_187_000107,3.0,1.2403473458920846
CrystalFormer-mp20,formula_Al3Ag3Sb_group_146_000028_relaxed.cif,0.0065151155,-1.4408345682587675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Ag3Sb_group_146_000028_relaxed.cif,0.02651456,Al3Ag3Sb_group_146_000028,7.714285714285714,0.6998542122237652
CrystalFormer-mp20,formula_BeCr2Os_group_225_001794_relaxed.cif,-0.0006519817,-3.3018700832345527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BeCr2Os_group_225_001794_relaxed.cif,-0.044697776,BeCr2Os_group_225_001794,8.0,0.0
CrystalFormer-mp20,formula_CaPb4_group_136_000031_relaxed.cif,-0.0015413016,-0.598399573855719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaPb4_group_136_000031_relaxed.cif,-0.23795564,CaPb4_group_136_000031,8.0,0.0
CrystalFormer-mp20,formula_BiSe3_group_160_000179_relaxed.cif,-0.0011305325,-1.9759003741753565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiSe3_group_160_000179_relaxed.cif,-0.031018093,BiSe3_group_160_000179,4.5,0.8660254037844386
CrystalFormer-mp20,formula_Ca2OsN2_group_15_000193_relaxed.cif,0.00010759011,1.591724104825611e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2OsN2_group_15_000193_relaxed.cif,-0.6244411,Ca2OsN2_group_15_000193,3.2,0.9797958971132713
CrystalFormer-mp20,formula_CaO3_group_8_000207_relaxed.cif,0.9972764,-1.871272282344288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaO3_group_8_000207_relaxed.cif,-1.63795,CaO3_group_8_000207,3.0,2.9154759474226504
CrystalFormer-mp20,formula_Ag2HgSe_group_7_000047_relaxed.cif,0.00024213642,-0.5777515953515757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ag2HgSe_group_7_000047_relaxed.cif,0.00587593,Ag2HgSe_group_7_000047,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Ba2CuOF4_group_123_000366_relaxed.cif,0.0028774366,-7.569712106482463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2CuOF4_group_123_000366_relaxed.cif,-2.8147507,Ba2CuOF4_group_123_000366,5.0,1.7320508075688772
CrystalFormer-mp20,formula_Al3Pt7Au_group_189_000261_relaxed.cif,2.6479363e-05,-2.3915455327056896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Pt7Au_group_189_000261_relaxed.cif,-0.44735238,Al3Pt7Au_group_189_000261,3.090909090909091,1.7814470856604931
CrystalFormer-mp20,formula_Al4Pd_group_69_000010_relaxed.cif,0.0007503666,-0.8502890930964054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Pd_group_69_000010_relaxed.cif,-0.39299887,Al4Pd_group_69_000010,8.4,0.7999999999999999
CrystalFormer-mp20,formula_AlZnCdSe4_group_82_000032_relaxed.cif,1.0010586,-0.1122678313042962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlZnCdSe4_group_82_000032_relaxed.cif,-0.7760261,AlZnCdSe4_group_82_000032,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_Al2SiW2_group_119_000071_relaxed.cif,0.000940606,-3.811730906175444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2SiW2_group_119_000071_relaxed.cif,0.19083774,Al2SiW2_group_119_000071,7.2,0.9797958971132713
CrystalFormer-mp20,formula_Al6CN12_group_155_000007_relaxed.cif,1.0022687,-3.972362548426928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6CN12_group_155_000007_relaxed.cif,0.030675441,Al6CN12_group_155_000007,2.526315789473684,2.6231443777636025
CrystalFormer-mp20,formula_Al2CuSi5_group_121_000007_relaxed.cif,0.00054773316,-5.308782167246352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2CuSi5_group_121_000007_relaxed.cif,0.024447039,Al2CuSi5_group_121_000007,4.0,0.0
CrystalFormer-mp20,formula_Al2GaAs_group_194_000157_relaxed.cif,0.00022590533,-1.5276596972981622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2GaAs_group_194_000157_relaxed.cif,-0.1137483,Al2GaAs_group_194_000157,6.0,0.0
CrystalFormer-mp20,formula_Ca2Al4Ga2Cu_group_140_000154_relaxed.cif,-0.0007119626,-4.038717104931735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Al4Ga2Cu_group_140_000154_relaxed.cif,0.02629523,Ca2Al4Ga2Cu_group_140_000154,2.6666666666666665,0.9428090415820632
CrystalFormer-mp20,formula_AlN_group_221_000589_relaxed.cif,0.002317354,-17.724259230941012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlN_group_221_000589_relaxed.cif,-0.46116352,AlN_group_221_000589,8.0,0.0
CrystalFormer-mp20,formula_Al6CuSn3_group_146_000037_relaxed.cif,0.00055459887,-1.2937140576961768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6CuSn3_group_146_000037_relaxed.cif,-0.013730735,Al6CuSn3_group_146_000037,4.8,1.2489995996796797
CrystalFormer-mp20,formula_AgBiS2_group_13_000044_relaxed.cif,0.9995711,-1.2210105140966667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgBiS2_group_13_000044_relaxed.cif,-0.33041558,AgBiS2_group_13_000044,2.0,1.224744871391589
CrystalFormer-mp20,formula_Al2CuSi4Sn_group_121_000038_relaxed.cif,5.9626997e-05,-1.78723323959201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2CuSi4Sn_group_121_000038_relaxed.cif,-0.042159975,Al2CuSi4Sn_group_121_000038,4.0,0.0
CrystalFormer-mp20,formula_Ag2SbS2_group_31_000034_relaxed.cif,0.9984938,-1.223769964017792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ag2SbS2_group_31_000034_relaxed.cif,-0.40384609,Ag2SbS2_group_31_000034,2.8,0.7483314773547882
CrystalFormer-mp20,formula_AlFeSe_group_31_000070_relaxed.cif,-0.00012976304,-1.6017333713473223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlFeSe_group_31_000070_relaxed.cif,-0.0013689697,AlFeSe_group_31_000070,4.666666666666667,1.247219128924647
CrystalFormer-mp20,formula_Al5Ni_group_123_000205_relaxed.cif,0.00044587255,-1.4061844415296765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al5Ni_group_123_000205_relaxed.cif,-0.27737525,Al5Ni_group_123_000205,8.0,2.449489742783178
CrystalFormer-mp20,formula_Al2Fe6Ni3B_group_189_000097_relaxed.cif,-0.00081869215,-4.117129226048572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Fe6Ni3B_group_189_000097_relaxed.cif,0.320904,Al2Fe6Ni3B_group_189_000097,8.0,1.4142135623730951
CrystalFormer-mp20,formula_Ba2YbRuO6_group_225_002708_relaxed.cif,1.0072975,-2.863192259039193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2YbRuO6_group_225_002708_relaxed.cif,-2.6607459,Ba2YbRuO6_group_225_002708,4.2,4.354308211415448
CrystalFormer-mp20,formula_B2RuS6_group_163_000022_relaxed.cif,0.09414172,-0.2402956060846636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B2RuS6_group_163_000022_relaxed.cif,-0.9010309,B2RuS6_group_163_000022,2.0,1.632993161855452
CrystalFormer-mp20,formula_CaSmZn4S7_group_186_000094_relaxed.cif,0.1222868,-4.404667081492166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaSmZn4S7_group_186_000094_relaxed.cif,-1.0428221,CaSmZn4S7_group_186_000094,1.9166666666666667,1.4976833963009524
CrystalFormer-mp20,formula_Ca2CuO2_group_55_000006_relaxed.cif,1.001122,-0.2133714681848175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2CuO2_group_55_000006_relaxed.cif,-2.24158,Ca2CuO2_group_55_000006,2.4,1.3564659966250538
CrystalFormer-mp20,formula_Ca2TbPrNdSmDyMo3(S3O)2_group_107_000098_relaxed.cif,-0.001363989,-14.423282247676598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2TbPrNdSmDyMo3(S3O)2_group_107_000098_relaxed.cif,-1.6917238,Ca2TbPrNdSmDyMo3(S3O)2_group_107_000098,4.0,1.4552137502179978
CrystalFormer-mp20,formula_AlCo2NiMo2_group_47_000016_relaxed.cif,-0.000906907,-4.4456036463758535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCo2NiMo2_group_47_000016_relaxed.cif,-0.04521124,AlCo2NiMo2_group_47_000016,7.166666666666667,3.996526269427267
CrystalFormer-mp20,formula_Br_group_193_000173_relaxed.cif,0.9970006,-2.8722956363031127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Br_group_193_000173_relaxed.cif,-0.4623239,Br_group_193_000173,2.0,0.0
CrystalFormer-mp20,formula_Al3Pt5_group_123_000059_relaxed.cif,-0.00050491095,-5.14643212952107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Pt5_group_123_000059_relaxed.cif,-0.6388635,Al3Pt5_group_123_000059,5.25,4.548351349665063
CrystalFormer-mp20,formula_Be2Al4Ru_group_69_000016_relaxed.cif,-0.00023169816,-3.667433407040636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be2Al4Ru_group_69_000016_relaxed.cif,-0.38884515,Be2Al4Ru_group_69_000016,2.857142857142857,2.0995626366712954
CrystalFormer-mp20,formula_Be2Co(NiSn)2_group_47_000019_relaxed.cif,-0.00039759278,-2.626312385077912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be2Co(NiSn)2_group_47_000019_relaxed.cif,-0.19648138,Be2Co(NiSn)2_group_47_000019,8.0,2.6186146828319083
CrystalFormer-mp20,formula_BPt2_group_189_000072_relaxed.cif,-0.001964625,-11.646941056799172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BPt2_group_189_000072_relaxed.cif,0.24566013,BPt2_group_189_000072,4.222222222222222,3.8232556742411674
CrystalFormer-mp20,formula_Ca4Pr4NdCr6O19_group_6_000007_relaxed.cif,0.9995681,-3.215795674253265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca4Pr4NdCr6O19_group_6_000007_relaxed.cif,-2.6245453,Ca4Pr4NdCr6O19_group_6_000007,2.411764705882353,1.0323487514578966
CrystalFormer-mp20,formula_CaP12_group_166_000499_relaxed.cif,1.0002731,-4.506846078794739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaP12_group_166_000499_relaxed.cif,-0.036307067,CaP12_group_166_000499,1.8461538461538463,1.2917581249035897
CrystalFormer-mp20,formula_B6Ru_group_148_000053_relaxed.cif,0.0032045245,-3.564893681471073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B6Ru_group_148_000053_relaxed.cif,-0.10427116,B6Ru_group_148_000053,4.285714285714286,3.1493439550069433
CrystalFormer-mp20,formula_Al2Zn3Ag8S7_group_1_000198_relaxed.cif,1.0035783,-0.7389497725451089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Zn3Ag8S7_group_1_000198_relaxed.cif,-0.4593885,Al2Zn3Ag8S7_group_1_000198,2.95,2.616772821625905
CrystalFormer-mp20,formula_Ba2Li2La4CoCu(GeO6)2_group_2_000410_relaxed.cif,1.000309,-5.846193183442045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2Li2La4CoCu(GeO6)2_group_2_000410_relaxed.cif,-2.6342056,Ba2Li2La4CoCu(GeO6)2_group_2_000410,2.25,1.3616778865306827
CrystalFormer-mp20,formula_Al3Cu3Mo2_group_47_000018_relaxed.cif,0.00034497678,-5.575873010060517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Cu3Mo2_group_47_000018_relaxed.cif,0.25095195,Al3Cu3Mo2_group_47_000018,6.0,0.8660254037844386
CrystalFormer-mp20,formula_Al4Rh_group_69_000000_relaxed.cif,2.0116568e-07,-4.359825925941698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Rh_group_69_000000_relaxed.cif,-0.36390272,Al4Rh_group_69_000000,1.6,1.2
CrystalFormer-mp20,formula_Ca2LaTb2YAl3(ZnCu)4_group_38_000029_relaxed.cif,0.00054192916,-4.514679854199843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2LaTb2YAl3(ZnCu)4_group_38_000029_relaxed.cif,-0.22893178,Ca2LaTb2YAl3(ZnCu)4_group_38_000029,3.588235294117647,2.001729356138066
CrystalFormer-mp20,formula_AlCu2_group_47_000006_relaxed.cif,0.0012704022,-6.267823982926541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCu2_group_47_000006_relaxed.cif,0.6109729,AlCu2_group_47_000006,6.666666666666667,0.7453559924999298
CrystalFormer-mp20,formula_Bi3Sb_group_146_000035_relaxed.cif,0.0020899326,-0.4051636994531389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi3Sb_group_146_000035_relaxed.cif,0.00038678944,Bi3Sb_group_146_000035,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Ca2Tb2SmMn4Cr4(SO11)2_group_6_000021_relaxed.cif,0.9993162,-0.0483564630343343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Tb2SmMn4Cr4(SO11)2_group_6_000021_relaxed.cif,-1.8953105,Ca2Tb2SmMn4Cr4(SO11)2_group_6_000021,2.2162162162162162,1.491147483690132
CrystalFormer-mp20,formula_Al3C7_group_155_000000_relaxed.cif,0.001769986,-9.698679955739053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3C7_group_155_000000_relaxed.cif,0.36352178,Al3C7_group_155_000000,2.4,0.48989794855663565
CrystalFormer-mp20,formula_BiPd4Pb_group_87_000063_relaxed.cif,-0.0017908216,-2.8245750426497573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiPd4Pb_group_87_000063_relaxed.cif,0.31399563,BiPd4Pb_group_87_000063,4.0,1.4142135623730951
CrystalFormer-mp20,formula_BaAlO6_group_155_000013_relaxed.cif,-0.0011706799,-12.74627104650618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaAlO6_group_155_000013_relaxed.cif,-0.81574786,BaAlO6_group_155_000013,3.75,1.299038105676658
CrystalFormer-mp20,formula_AsCl2_group_140_000062_relaxed.cif,0.99674916,-5.161852249083853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AsCl2_group_140_000062_relaxed.cif,-0.7082119,AsCl2_group_140_000062,6.0,2.8284271247461903
CrystalFormer-mp20,formula_CaSbO3_group_7_000044_relaxed.cif,1.0003308,-0.3087701769406101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaSbO3_group_7_000044_relaxed.cif,-1.8031089,CaSbO3_group_7_000044,2.0,2.0
CrystalFormer-mp20,formula_AlCo_group_167_000048_relaxed.cif,0.00086707994,-1.9327152254342137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCo_group_167_000048_relaxed.cif,-0.45579532,AlCo_group_167_000048,12.0,0.0
CrystalFormer-mp20,formula_CaScCr2CuSi(GeRu)2_group_46_000033_relaxed.cif,-0.0013881028,-1.857441946457072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaScCr2CuSi(GeRu)2_group_46_000033_relaxed.cif,-0.35980642,CaScCr2CuSi(GeRu)2_group_46_000033,5.0,3.3466401061363023
CrystalFormer-mp20,formula_Al3Fe3P_group_189_000081_relaxed.cif,-0.00013001263,-3.850951975214356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Fe3P_group_189_000081_relaxed.cif,-0.3743317,Al3Fe3P_group_189_000081,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_Ca2Si4Os_group_87_000006_relaxed.cif,-0.00023020431,-1.295359779678427e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Si4Os_group_87_000006_relaxed.cif,-0.49738634,Ca2Si4Os_group_87_000006,4.571428571428571,2.194613070819602
CrystalFormer-mp20,formula_Ba2TlPd6O5_group_123_000395_relaxed.cif,-0.00033838302,-5.4363902749647535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2TlPd6O5_group_123_000395_relaxed.cif,-0.9444877,Ba2TlPd6O5_group_123_000395,4.0,3.4434202266268428
CrystalFormer-mp20,formula_CaCeMgTaMnBiO5_group_7_000060_relaxed.cif,0.997995,-0.0230649986680779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaCeMgTaMnBiO5_group_7_000060_relaxed.cif,-2.53869,CaCeMgTaMnBiO5_group_7_000060,2.4545454545454546,0.9875254992000194
CrystalFormer-mp20,formula_C_group_62_000079_relaxed.cif,0.27314615,-0.0823310789721027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_C_group_62_000079_relaxed.cif,1.2390945,C_group_62_000079,2.0,0.0
CrystalFormer-mp20,formula_AlGaO2_group_11_000190_relaxed.cif,1.0009425,-1.1414916457395157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlGaO2_group_11_000190_relaxed.cif,-2.321003,AlGaO2_group_11_000190,2.5,0.8660254037844386
CrystalFormer-mp20,formula_Ca3Sc3SiP3_group_174_000008_relaxed.cif,-0.0002496764,-5.55289657106575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca3Sc3SiP3_group_174_000008_relaxed.cif,-0.8715613,Ca3Sc3SiP3_group_174_000008,2.4,2.2449944320643644
CrystalFormer-mp20,formula_AgSbO6_group_148_000066_relaxed.cif,0.00032446906,-1.3449609618266798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgSbO6_group_148_000066_relaxed.cif,-0.34918267,AgSbO6_group_148_000066,3.0,1.7320508075688772
CrystalFormer-mp20,formula_CaMg2MnCrSbO5_group_7_000064_relaxed.cif,0.99758124,-0.0696903400044221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaMg2MnCrSbO5_group_7_000064_relaxed.cif,-2.0545397,CaMg2MnCrSbO5_group_7_000064,2.5454545454545454,0.7820295697311479
CrystalFormer-mp20,formula_BiPb6_group_123_000340_relaxed.cif,-0.00063664094,-1.785884585975144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiPb6_group_123_000340_relaxed.cif,0.072204456,BiPb6_group_123_000340,3.4285714285714284,1.7202277969703277
CrystalFormer-mp20,formula_CaCdTe2_group_122_000080_relaxed.cif,1.0004969,-0.0086362586837986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaCdTe2_group_122_000080_relaxed.cif,-1.1221111,CaCdTe2_group_122_000080,4.0,0.0
CrystalFormer-mp20,formula_CaSnN4_group_15_000195_relaxed.cif,0.0015159361,-2.203258606769765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaSnN4_group_15_000195_relaxed.cif,-0.24259123,CaSnN4_group_15_000195,2.3333333333333335,1.9720265943665387
CrystalFormer-mp20,formula_AlCuS2_group_122_000011_relaxed.cif,1.0002315,-0.0455171928510579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCuS2_group_122_000011_relaxed.cif,-1.0971065,AlCuS2_group_122_000011,4.0,0.0
CrystalFormer-mp20,formula_Bi3O19_group_160_000221_relaxed.cif,0.9754939,-1.6125000776845373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi3O19_group_160_000221_relaxed.cif,-0.6323816,Bi3O19_group_160_000221,1.6363636363636365,0.77138921583987
CrystalFormer-mp20,formula_As2O3_group_8_000039_relaxed.cif,1.0002722,-2.4904333379093697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_As2O3_group_8_000039_relaxed.cif,-1.6540306,As2O3_group_8_000039,2.4,0.48989794855663565
CrystalFormer-mp20,formula_CaMg4_group_136_000025_relaxed.cif,4.211068e-05,-2.94496143950905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaMg4_group_136_000025_relaxed.cif,-0.00022676587,CaMg4_group_136_000025,6.4,0.7999999999999999
CrystalFormer-mp20,formula_B3W2_group_63_000650_relaxed.cif,0.0024605729,-3.514449880104371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B3W2_group_63_000650_relaxed.cif,-0.42881483,B3W2_group_63_000650,3.6,1.9595917942265426
CrystalFormer-mp20,formula_AlCdGeO6_group_82_000062_relaxed.cif,0.99984527,-3.818536301757232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCdGeO6_group_82_000062_relaxed.cif,-1.7360609,AlCdGeO6_group_82_000062,2.4444444444444446,1.1653431646335017
CrystalFormer-mp20,formula_AsCl4_group_122_000070_relaxed.cif,1.0018027,-1.519676444959774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AsCl4_group_122_000070_relaxed.cif,-0.9833219,AsCl4_group_122_000070,1.6,1.2
CrystalFormer-mp20,formula_CaIn4_group_136_000017_relaxed.cif,3.6817044e-05,-2.44267331361105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaIn4_group_136_000017_relaxed.cif,-0.24368565,CaIn4_group_136_000017,4.0,2.0
CrystalFormer-mp20,formula_Al11ZnGaSi3C2SI_group_186_000142_relaxed.cif,0.0005130321,-11.651692519046923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al11ZnGaSi3C2SI_group_186_000142_relaxed.cif,0.4527935,Al11ZnGaSi3C2SI_group_186_000142,4.35,2.4550967394381833
CrystalFormer-mp20,formula_AgCl_group_14_000294_relaxed.cif,0.99927044,-0.5380710584550185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgCl_group_14_000294_relaxed.cif,-0.7162956,AgCl_group_14_000294,6.0,0.0
CrystalFormer-mp20,formula_B2SbO3_group_163_000031_relaxed.cif,0.99672234,-3.912163364067173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B2SbO3_group_163_000031_relaxed.cif,-1.9128175,B2SbO3_group_163_000031,3.3333333333333335,1.49071198499986
CrystalFormer-mp20,formula_Ca2Tb2DyMn2Cr6(Fe2O11)2_group_6_000010_relaxed.cif,1.0000103,-0.0819704445598578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Tb2DyMn2Cr6(Fe2O11)2_group_6_000010_relaxed.cif,-2.3750513,Ca2Tb2DyMn2Cr6(Fe2O11)2_group_6_000010,3.282051282051282,1.218420961078638
CrystalFormer-mp20,formula_BaCuO_group_129_000256_relaxed.cif,0.0016371943,-1.934576730005745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaCuO_group_129_000256_relaxed.cif,-1.8126295,BaCuO_group_129_000256,4.666666666666667,0.4714045207910317
CrystalFormer-mp20,formula_Al7Au_group_123_000017_relaxed.cif,0.0004815273,-1.141671576347027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al7Au_group_123_000017_relaxed.cif,-0.08366036,Al7Au_group_123_000017,5.25,1.6393596310755
CrystalFormer-mp20,formula_Al3V3FeGe2_group_189_000288_relaxed.cif,-0.00038667023,-2.632094604996386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3V3FeGe2_group_189_000288_relaxed.cif,-0.3191498,Al3V3FeGe2_group_189_000288,6.0,2.160246899469287
CrystalFormer-mp20,formula_Al8Tc_group_221_000182_relaxed.cif,0.0010785162,-3.628329708017545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al8Tc_group_221_000182_relaxed.cif,-0.19408332,Al8Tc_group_221_000182,4.444444444444445,1.257078722109418
CrystalFormer-mp20,formula_AlCuSiTe4_group_82_000009_relaxed.cif,0.9997114,-0.1174743787344798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCuSiTe4_group_82_000009_relaxed.cif,-0.220353,AlCuSiTe4_group_82_000009,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_AgCl3_group_194_000264_relaxed.cif,5.491078e-05,-2.7608402507067606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgCl3_group_194_000264_relaxed.cif,-0.6064004,AgCl3_group_194_000264,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Al6Ir_group_223_000032_relaxed.cif,0.00070472807,-2.9940645429703623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6Ir_group_223_000032_relaxed.cif,-0.043439552,Al6Ir_group_223_000032,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_Al12ZnGaSi3C2SI_group_186_000099_relaxed.cif,8.6411834e-05,-10.836791226261507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al12ZnGaSi3C2SI_group_186_000099_relaxed.cif,0.12688267,Al12ZnGaSi3C2SI_group_186_000099,4.904761904761905,2.5242587201330617
CrystalFormer-mp20,formula_AlFe4_group_136_000052_relaxed.cif,-0.00044931844,-5.2467118331568825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlFe4_group_136_000052_relaxed.cif,0.2069926,AlFe4_group_136_000052,6.4,0.7999999999999999
CrystalFormer-mp20,formula_Al3C_group_194_000167_relaxed.cif,0.0022500306,-2.7160563106011977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3C_group_194_000167_relaxed.cif,0.008910477,Al3C_group_194_000167,6.0,3.6742346141747673
CrystalFormer-mp20,formula_AlZn2Ga4Cu_group_121_000043_relaxed.cif,-0.0017865933,-2.0001371378898773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlZn2Ga4Cu_group_121_000043_relaxed.cif,-0.006735623,AlZn2Ga4Cu_group_121_000043,3.5,1.5
CrystalFormer-mp20,formula_Ba(AlSi2)6_group_155_000049_relaxed.cif,-0.00016900152,-3.4034851405767763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba(AlSi2)6_group_155_000049_relaxed.cif,0.20533752,Ba(AlSi2)6_group_155_000049,4.421052631578948,2.255187924803005
CrystalFormer-mp20,formula_Bi_group_164_000063_relaxed.cif,0.0022392832,-1.6829015237460805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi_group_164_000063_relaxed.cif,-0.02740997,Bi_group_164_000063,6.0,0.0
CrystalFormer-mp20,formula_BiO4_group_136_000005_relaxed.cif,-0.000118635595,-9.203051569146965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiO4_group_136_000005_relaxed.cif,0.029715419,BiO4_group_136_000005,4.8,1.6
CrystalFormer-mp20,formula_CaCeTaO4_group_119_000064_relaxed.cif,-0.0022931658,-10.941586511238194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaCeTaO4_group_119_000064_relaxed.cif,-1.7218012,CaCeTaO4_group_119_000064,5.142857142857143,3.270149469217028
CrystalFormer-mp20,formula_Ca4Yb2Ce2Ta2Cr2C2O13_group_6_000070_relaxed.cif,0.0016154498,-1.4589888009335972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca4Yb2Ce2Ta2Cr2C2O13_group_6_000070_relaxed.cif,-2.526972,Ca4Yb2Ce2Ta2Cr2C2O13_group_6_000070,2.4444444444444446,1.4740554623801776
CrystalFormer-mp20,formula_AlNi9_group_123_000114_relaxed.cif,0.0002513826,-4.402467994562231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlNi9_group_123_000114_relaxed.cif,0.72229385,AlNi9_group_123_000114,6.8,1.469693845669907
CrystalFormer-mp20,formula_Al7B3AsO6_group_155_000032_relaxed.cif,0.0024384037,-8.110480780157761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al7B3AsO6_group_155_000032_relaxed.cif,-1.2982349,Al7B3AsO6_group_155_000032,3.176470588235294,2.478977353612409
CrystalFormer-mp20,formula_Ca2NdGdMn2Cr6S2(ClO10)2_group_6_000012_relaxed.cif,0.9959872,-0.0617049294463989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2NdGdMn2Cr6S2(ClO10)2_group_6_000012_relaxed.cif,-1.9120252,Ca2NdGdMn2Cr6S2(ClO10)2_group_6_000012,2.5,1.740051084818425
CrystalFormer-mp20,formula_CaO2_group_64_000055_relaxed.cif,0.99883366,-2.212150397729486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaO2_group_64_000055_relaxed.cif,-2.2033033,CaO2_group_64_000055,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_BiO2_group_41_000001_relaxed.cif,0.0014812797,-12.49907970432682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiO2_group_41_000001_relaxed.cif,-1.412988,BiO2_group_41_000001,4.0,1.4142135623730951
CrystalFormer-mp20,formula_CaN2_group_15_000340_relaxed.cif,-0.0011009909,-0.2606406583190507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaN2_group_15_000340_relaxed.cif,-0.837571,CaN2_group_15_000340,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_BiSbO_group_7_000052_relaxed.cif,-0.001943253,-1.5340706426686572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiSbO_group_7_000052_relaxed.cif,-0.6534282,BiSbO_group_7_000052,1.3333333333333333,0.47140452079103173
CrystalFormer-mp20,formula_AlSiAgSe4_group_82_000028_relaxed.cif,0.99975467,-0.1979660386843381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSiAgSe4_group_82_000028_relaxed.cif,-0.55531776,AlSiAgSe4_group_82_000028,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_AlSi_group_166_000580_relaxed.cif,0.00040594116,-1.586814015053102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSi_group_166_000580_relaxed.cif,0.26915509,AlSi_group_166_000580,12.0,0.0
CrystalFormer-mp20,formula_Bi2O3_group_12_000487_relaxed.cif,1.0012435,-2.014672333923456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi2O3_group_12_000487_relaxed.cif,-1.3539598,Bi2O3_group_12_000487,2.4,0.48989794855663565
CrystalFormer-mp20,formula_Ca8FeSi7_group_121_000059_relaxed.cif,-0.001587905,-4.732740348127311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca8FeSi7_group_121_000059_relaxed.cif,-0.4054916,Ca8FeSi7_group_121_000059,4.5,1.5
CrystalFormer-mp20,formula_CaLaEuZnBiSbO6_group_7_000032_relaxed.cif,-0.0004712455,-0.0448951233953076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaLaEuZnBiSbO6_group_7_000032_relaxed.cif,-2.2127476,CaLaEuZnBiSbO6_group_7_000032,2.3333333333333335,1.178511301977579
CrystalFormer-mp20,formula_Al5Cu_group_157_000000_relaxed.cif,0.0007206127,-0.0079299870458593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al5Cu_group_157_000000_relaxed.cif,-0.072472855,Al5Cu_group_157_000000,9.0,0.0
CrystalFormer-mp20,formula_BaZr2O5_group_63_000077_relaxed.cif,0.931658,-10.060134506514254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaZr2O5_group_63_000077_relaxed.cif,-2.4392953,BaZr2O5_group_63_000077,3.5,1.9364916731037085
CrystalFormer-mp20,formula_CaNO3_group_46_000021_relaxed.cif,0.9968618,-3.172218040474784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaNO3_group_46_000021_relaxed.cif,-1.3925405,CaNO3_group_46_000021,2.0,2.0
CrystalFormer-mp20,formula_B3Ru_group_194_000722_relaxed.cif,0.00020858645,-2.598867908299385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B3Ru_group_194_000722_relaxed.cif,-0.13091178,B3Ru_group_194_000722,6.0,3.4641016151377544
CrystalFormer-mp20,formula_Al3Si_group_189_000213_relaxed.cif,0.00012177974,-3.616590697188448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Si_group_189_000213_relaxed.cif,0.1347838,Al3Si_group_189_000213,8.0,0.0
CrystalFormer-mp20,formula_Al2Si_group_119_000084_relaxed.cif,0.0011394173,-3.092529209156264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Si_group_119_000084_relaxed.cif,-0.17376874,Al2Si_group_119_000084,5.111111111111111,1.0999438818457405
CrystalFormer-mp20,formula_AlSbIr_group_216_000280_relaxed.cif,0.0011236481,1.4749438322475945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSbIr_group_216_000280_relaxed.cif,-0.6841012,AlSbIr_group_216_000280,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_AlSiTe4_group_82_000077_relaxed.cif,0.99795246,-0.0188620766229188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSiTe4_group_82_000077_relaxed.cif,-0.2951674,AlSiTe4_group_82_000077,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_AlCu2MoO3_group_146_000034_relaxed.cif,0.99893975,-3.257532106830737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCu2MoO3_group_146_000034_relaxed.cif,-1.2351551,AlCu2MoO3_group_146_000034,2.5714285714285716,0.4948716593053935
CrystalFormer-mp20,formula_B2Mo_group_180_000013_relaxed.cif,-0.0012842454,-0.0612018557874213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B2Mo_group_180_000013_relaxed.cif,-0.2778515,B2Mo_group_180_000013,4.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_B8Ir3_group_155_000038_relaxed.cif,0.00027761608,-13.676541144437923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B8Ir3_group_155_000038_relaxed.cif,0.37474212,B8Ir3_group_155_000038,3.8181818181818183,1.1134044285378082
CrystalFormer-mp20,formula_CaMg3_group_194_000361_relaxed.cif,-0.0005931929,-1.2162633574073145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaMg3_group_194_000361_relaxed.cif,-0.032456055,CaMg3_group_194_000361,12.0,0.0
CrystalFormer-mp20,formula_BO3_group_155_000034_relaxed.cif,0.9975903,-2.826208270123083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BO3_group_155_000034_relaxed.cif,-1.0373478,BO3_group_155_000034,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Al3Cu_group_123_000138_relaxed.cif,0.0009024069,-1.4461011028914454e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Cu_group_123_000138_relaxed.cif,-0.1204703,Al3Cu_group_123_000138,12.0,0.0
CrystalFormer-mp20,formula_BaNaSbO6_group_216_000023_relaxed.cif,0.9988334,-1.3684660724537592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaNaSbO6_group_216_000023_relaxed.cif,-1.8685813,BaNaSbO6_group_216_000023,3.3333333333333335,3.681787005729087
CrystalFormer-mp20,formula_AsO4_group_122_000050_relaxed.cif,0.00195444,-5.004146376902185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AsO4_group_122_000050_relaxed.cif,-0.4287085,AsO4_group_122_000050,1.6,1.2
CrystalFormer-mp20,formula_AlInCuTe4_group_82_000022_relaxed.cif,0.9991468,-0.0385492309642903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlInCuTe4_group_82_000022_relaxed.cif,-0.43319905,AlInCuTe4_group_82_000022,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_Ag_group_15_000161_relaxed.cif,-0.00049366057,-6.001967821370342e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ag_group_15_000161_relaxed.cif,0.031575546,Ag_group_15_000161,12.0,0.0
CrystalFormer-mp20,formula_BaNa3Sb(OF7)2_group_1_000287_relaxed.cif,1.002025,-0.6035794542813918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaNa3Sb(OF7)2_group_1_000287_relaxed.cif,-2.3789923,BaNa3Sb(OF7)2_group_1_000287,2.0952380952380953,1.47695832564484
CrystalFormer-mp20,formula_Ba2Th8Sn4SbRh_group_97_000005_relaxed.cif,0.00014839321,-1.200271616063323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2Th8Sn4SbRh_group_97_000005_relaxed.cif,-0.58624965,Ba2Th8Sn4SbRh_group_97_000005,5.0,2.9154759474226504
CrystalFormer-mp20,formula_AlAu_group_189_000055_relaxed.cif,6.8906695e-05,-1.1139185836872781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlAu_group_189_000055_relaxed.cif,-0.43156496,AlAu_group_189_000055,8.0,2.0
CrystalFormer-mp20,formula_Al7Ni_group_123_000204_relaxed.cif,0.0004700534,-4.02231424991301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al7Ni_group_123_000204_relaxed.cif,0.038558707,Al7Ni_group_123_000204,6.25,3.031088913245535
CrystalFormer-mp20,formula_CaSn7_group_123_000386_relaxed.cif,0.00019233301,-0.9607944639254226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaSn7_group_123_000386_relaxed.cif,-0.13525327,CaSn7_group_123_000386,8.25,0.4330127018922193
CrystalFormer-mp20,formula_Al2BO9_group_155_000047_relaxed.cif,0.9977336,-4.352065664132285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2BO9_group_155_000047_relaxed.cif,-0.9388548,Al2BO9_group_155_000047,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Ca3(ScSb2)2_group_157_000003_relaxed.cif,-0.001086954,-0.9271663663102032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca3(ScSb2)2_group_157_000003_relaxed.cif,-0.9486561,Ca3(ScSb2)2_group_157_000003,3.0,1.1547005383792515
CrystalFormer-mp20,formula_Bi(TeS2)3_group_160_000068_relaxed.cif,1.0000188,-2.8290239216507307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi(TeS2)3_group_160_000068_relaxed.cif,-0.4843994,Bi(TeS2)3_group_160_000068,2.1,1.5779733838059493
CrystalFormer-mp20,formula_AlH_group_12_000935_relaxed.cif,-0.00021447986,-2.677449133076592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlH_group_12_000935_relaxed.cif,-0.08717712,AlH_group_12_000935,2.0,0.0
CrystalFormer-mp20,formula_Ca4Fe(SiP2)2_group_82_000045_relaxed.cif,0.004376203,-3.7387898824991503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca4Fe(SiP2)2_group_82_000045_relaxed.cif,-0.64194083,Ca4Fe(SiP2)2_group_82_000045,4.7272727272727275,2.377581241931276
CrystalFormer-mp20,formula_BiTe2_group_166_000694_relaxed.cif,0.999102,-0.0038598366159354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiTe2_group_166_000694_relaxed.cif,-0.1267193,BiTe2_group_166_000694,5.0,1.4142135623730951
CrystalFormer-mp20,formula_Al3Mo3W_group_160_000024_relaxed.cif,0.0013930909,-3.137098719174684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Mo3W_group_160_000024_relaxed.cif,-0.044401348,Al3Mo3W_group_160_000024,7.714285714285714,1.1605769149479943
CrystalFormer-mp20,formula_AlTeI_group_31_000054_relaxed.cif,0.99910545,-2.548509651178964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlTeI_group_31_000054_relaxed.cif,-0.50833917,AlTeI_group_31_000054,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_Ca2Tb4Ce2Pr2C2N4O15_group_6_000059_relaxed.cif,0.99929166,-1.4373131236578771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Tb4Ce2Pr2C2N4O15_group_6_000059_relaxed.cif,-2.695691,Ca2Tb4Ce2Pr2C2N4O15_group_6_000059,2.838709677419355,1.6083807564281174
CrystalFormer-mp20,formula_AlCuSi2_group_180_000006_relaxed.cif,0.0006161593,-4.387450555058859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCuSi2_group_180_000006_relaxed.cif,0.25932932,AlCuSi2_group_180_000006,2.5,0.8660254037844386
CrystalFormer-mp20,formula_B(PtAu2)3_group_189_000062_relaxed.cif,-0.00027911365,-10.256920384364165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B(PtAu2)3_group_189_000062_relaxed.cif,0.11692268,B(PtAu2)3_group_189_000062,9.2,0.6
CrystalFormer-mp20,formula_CaRu_group_221_000495_relaxed.cif,-0.0014603809,-1.382601353242653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaRu_group_221_000495_relaxed.cif,0.48990974,CaRu_group_221_000495,8.0,0.0
CrystalFormer-mp20,formula_Al3Mo_group_186_000000_relaxed.cif,0.0014622957,-3.7743136009109928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Mo_group_186_000000_relaxed.cif,0.13193184,Al3Mo_group_186_000000,4.5,0.8660254037844386
CrystalFormer-mp20,formula_Bi3PbSe2_group_12_000945_relaxed.cif,0.001532726,-0.3440789652870172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi3PbSe2_group_12_000945_relaxed.cif,-0.533841,Bi3PbSe2_group_12_000945,3.0,0.5773502691896257
CrystalFormer-mp20,formula_Al4Mo3_group_47_000017_relaxed.cif,0.0011557154,-5.0846633020920615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Mo3_group_47_000017_relaxed.cif,-0.09889437,Al4Mo3_group_47_000017,5.142857142857143,2.166535841157586
CrystalFormer-mp20,formula_AgS2_group_15_000025_relaxed.cif,0.0016822703,-5.077755607868708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgS2_group_15_000025_relaxed.cif,-0.38913274,AgS2_group_15_000025,5.333333333333333,0.4714045207910316
CrystalFormer-mp20,formula_AlAu2_group_51_000034_relaxed.cif,0.00050152466,-0.5470904055943708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlAu2_group_51_000034_relaxed.cif,-0.32770783,AlAu2_group_51_000034,6.0,1.632993161855452
CrystalFormer-mp20,formula_AlC3_group_176_000011_relaxed.cif,1.0002859,-0.9006377537971462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlC3_group_176_000011_relaxed.cif,0.84041774,AlC3_group_176_000011,2.25,0.4330127018922193
CrystalFormer-mp20,formula_Ca2EuGe3_group_189_000099_relaxed.cif,0.00022963434,-1.544792133372652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2EuGe3_group_189_000099_relaxed.cif,-0.6922846,Ca2EuGe3_group_189_000099,3.6666666666666665,2.0548046676563256
CrystalFormer-mp20,formula_BaCr2O7_group_150_000006_relaxed.cif,-0.0011243373,-3.130941145171803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaCr2O7_group_150_000006_relaxed.cif,-1.5099778,BaCr2O7_group_150_000006,4.6,5.370288632839021
CrystalFormer-mp20,formula_Al3Ge2Mo3_group_155_000020_relaxed.cif,-0.0004960038,-1.9671651887449688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Ge2Mo3_group_155_000020_relaxed.cif,-0.16535485,Al3Ge2Mo3_group_155_000020,6.75,0.9682458365518543
CrystalFormer-mp20,formula_CaMgIrO4_group_13_000007_relaxed.cif,1.0058756,-1.950191843584067e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaMgIrO4_group_13_000007_relaxed.cif,-2.337184,CaMgIrO4_group_13_000007,3.4285714285714284,1.293626448305345
CrystalFormer-mp20,formula_Al2Mo_group_123_000060_relaxed.cif,0.00062569603,-2.871416231419874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Mo_group_123_000060_relaxed.cif,-0.08563895,Al2Mo_group_123_000060,10.0,1.4142135623730951
CrystalFormer-mp20,formula_Al2Fe_group_63_000325_relaxed.cif,-0.00049650297,-2.4448185746365283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Fe_group_63_000325_relaxed.cif,-0.23814377,Al2Fe_group_63_000325,10.666666666666666,0.9428090415820634
CrystalFormer-mp20,formula_Al3Ge_group_189_000114_relaxed.cif,-0.0009308532,-1.9734766465204432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Ge_group_189_000114_relaxed.cif,0.15501738,Al3Ge_group_189_000114,8.0,0.0
CrystalFormer-mp20,formula_AlTe_group_31_000035_relaxed.cif,-0.0007546246,1.0720970475074725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlTe_group_31_000035_relaxed.cif,-0.38186342,AlTe_group_31_000035,6.0,0.0
CrystalFormer-mp20,formula_CaMnO4_group_13_000004_relaxed.cif,0.9974828,-4.984308939990069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaMnO4_group_13_000004_relaxed.cif,-1.8051925,CaMnO4_group_13_000004,3.0,2.886751345948129
CrystalFormer-mp20,formula_Ba3FeO4_group_215_000015_relaxed.cif,-0.0009986646,-0.3843054757933021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba3FeO4_group_215_000015_relaxed.cif,-2.467286,Ba3FeO4_group_215_000015,2.5,1.5
CrystalFormer-mp20,formula_AlS_group_36_000041_relaxed.cif,0.99227655,-4.06741104616187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlS_group_36_000041_relaxed.cif,-0.7657347,AlS_group_36_000041,6.0,0.0
CrystalFormer-mp20,formula_AlGeMo6_group_200_000004_relaxed.cif,0.00020144135,-1.936120327403411e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlGeMo6_group_200_000004_relaxed.cif,-0.17099485,AlGeMo6_group_200_000004,4.5,4.330127018922194
CrystalFormer-mp20,formula_Ca8Sc3Mn2Cr4(SO7)2_group_6_000034_relaxed.cif,0.99964106,-2.920622449616686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca8Sc3Mn2Cr4(SO7)2_group_6_000034_relaxed.cif,-2.6241932,Ca8Sc3Mn2Cr4(SO7)2_group_6_000034,2.6666666666666665,0.8761716542303613
CrystalFormer-mp20,formula_Ca2Ti5CrSnGe4Sb_group_46_000047_relaxed.cif,0.00026557967,-0.7757370382014042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Ti5CrSnGe4Sb_group_46_000047_relaxed.cif,-0.44067568,Ca2Ti5CrSnGe4Sb_group_46_000047,4.285714285714286,2.3733211036908783
CrystalFormer-mp20,formula_CaPb3_group_123_000187_relaxed.cif,-0.00082565844,-0.8692112691243699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaPb3_group_123_000187_relaxed.cif,-0.2740568,CaPb3_group_123_000187,10.0,0.0
CrystalFormer-mp20,formula_AlSe_group_4_000023_relaxed.cif,0.9982747,-2.76010266047692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSe_group_4_000023_relaxed.cif,-0.9853411,AlSe_group_4_000023,3.0,1.0
CrystalFormer-mp20,formula_Al5Si2_group_55_000023_relaxed.cif,0.0002783537,-3.569307363598057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al5Si2_group_55_000023_relaxed.cif,0.18351552,Al5Si2_group_55_000023,7.142857142857143,3.757984696561687
CrystalFormer-mp20,formula_BaCd2CuO4_group_65_000136_relaxed.cif,-0.0021031573,-6.388804035987184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaCd2CuO4_group_65_000136_relaxed.cif,-1.4064375,BaCd2CuO4_group_65_000136,2.5,1.5
CrystalFormer-mp20,formula_AlFeTe3_group_31_000097_relaxed.cif,-0.0013531558,-1.0771943439275882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlFeTe3_group_31_000097_relaxed.cif,-0.107902765,AlFeTe3_group_31_000097,4.8,0.9797958971132713
CrystalFormer-mp20,formula_CaCuO3_group_63_000368_relaxed.cif,-0.0010357499,-4.9480310614326575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaCuO3_group_63_000368_relaxed.cif,-1.347808,CaCuO3_group_63_000368,3.2,1.1661903789690602
CrystalFormer-mp20,formula_Ca3ScO_group_6_000044_relaxed.cif,-0.0017408058,-8.041994800663196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca3ScO_group_6_000044_relaxed.cif,-1.2470506,Ca3ScO_group_6_000044,4.0,4.0
CrystalFormer-mp20,formula_CaNd2MoWNO5_group_26_000034_relaxed.cif,0.0006179735,-0.768124144005368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaNd2MoWNO5_group_26_000034_relaxed.cif,-2.007144,CaNd2MoWNO5_group_26_000034,2.727272727272727,0.9620913858416692
CrystalFormer-mp20,formula_Al2HF3_group_1_000172_relaxed.cif,1.0000348,-10.287491597535892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2HF3_group_1_000172_relaxed.cif,-2.150919,Al2HF3_group_1_000172,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_As_group_167_000054_relaxed.cif,-0.00066963583,-0.6359804621750714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_As_group_167_000054_relaxed.cif,0.14292875,As_group_167_000054,3.0,0.0
CrystalFormer-mp20,formula_Al2CuGe4_group_121_000067_relaxed.cif,-0.00045327842,-2.182439952449187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2CuGe4_group_121_000067_relaxed.cif,0.074765936,Al2CuGe4_group_121_000067,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_Ca3Sc3B2_group_189_000308_relaxed.cif,-0.0015530288,-4.630661079386802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca3Sc3B2_group_189_000308_relaxed.cif,-0.042454794,Ca3Sc3B2_group_189_000308,5.25,3.6996621467371855
CrystalFormer-mp20,formula_AlWO6_group_148_000090_relaxed.cif,0.0010830499,-1.3208458263398302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlWO6_group_148_000090_relaxed.cif,-1.9363357,AlWO6_group_148_000090,3.0,1.7320508075688772
CrystalFormer-mp20,formula_AlPt2_group_55_000003_relaxed.cif,-0.0010377876,-0.1206636920871756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlPt2_group_55_000003_relaxed.cif,-0.84271514,AlPt2_group_55_000003,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_AlFe_group_225_001665_relaxed.cif,3.934279e-05,-5.769289768081957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlFe_group_225_001665_relaxed.cif,0.08005659,AlFe_group_225_001665,6.0,0.0
CrystalFormer-mp20,formula_Al3CdGa3_group_160_000162_relaxed.cif,0.00088768825,-0.740944410447749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3CdGa3_group_160_000162_relaxed.cif,-0.012772396,Al3CdGa3_group_160_000162,7.714285714285714,1.7496355305594127
CrystalFormer-mp20,formula_Ca2Nd2FeCo2Ge5_group_187_000183_relaxed.cif,-0.0002526939,-3.093061270931552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Nd2FeCo2Ge5_group_187_000183_relaxed.cif,-0.017970785,Ca2Nd2FeCo2Ge5_group_187_000183,2.25,0.7216878364870323
CrystalFormer-mp20,formula_Al6Ag_group_166_000735_relaxed.cif,0.0013569519,-2.689521889987504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6Ag_group_166_000735_relaxed.cif,-0.120724544,Al6Ag_group_166_000735,6.857142857142857,0.3499271061118826
CrystalFormer-mp20,formula_CaRuO5_group_13_000014_relaxed.cif,0.99709666,-20.320301205944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaRuO5_group_13_000014_relaxed.cif,-1.3391346,CaRuO5_group_13_000014,2.5714285714285716,1.6781914463529615
CrystalFormer-mp20,formula_AlGaCuSn4_group_82_000055_relaxed.cif,0.0013467185,-1.2230017129069286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlGaCuSn4_group_82_000055_relaxed.cif,0.0011185408,AlGaCuSn4_group_82_000055,1.7142857142857142,1.0301575072754254
CrystalFormer-mp20,formula_AlGaCuS4_group_82_000018_relaxed.cif,0.9998604,-0.0960494468483726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlGaCuS4_group_82_000018_relaxed.cif,-1.0646585,AlGaCuS4_group_82_000018,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_AlInBiSeS_group_31_000077_relaxed.cif,0.999959,-0.5538522742136021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlInBiSeS_group_31_000077_relaxed.cif,-0.74340737,AlInBiSeS_group_31_000077,2.0,0.8944271909999159
CrystalFormer-mp20,formula_Bi(MoS)3_group_160_000066_relaxed.cif,-0.0018165708,-0.9854724054258772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi(MoS)3_group_160_000066_relaxed.cif,-0.7297641,Bi(MoS)3_group_160_000066,2.142857142857143,0.34992710611188255
CrystalFormer-mp20,formula_AlTe2_group_31_000038_relaxed.cif,6.4153224e-05,-0.4530657701792042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlTe2_group_31_000038_relaxed.cif,-0.5991937,AlTe2_group_31_000038,2.0,0.816496580927726
CrystalFormer-mp20,formula_Ba2U8Bi4SbPd_group_97_000017_relaxed.cif,0.00041631237,-0.7457210170045907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2U8Bi4SbPd_group_97_000017_relaxed.cif,-0.088242464,Ba2U8Bi4SbPd_group_97_000017,3.5,3.3541019662496847
CrystalFormer-mp20,formula_Al2Au_group_140_000152_relaxed.cif,0.00018641353,-1.2593531264022092e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Au_group_140_000152_relaxed.cif,-0.37157053,Al2Au_group_140_000152,8.666666666666666,0.4714045207910317
CrystalFormer-mp20,formula_BiN2_group_11_000077_relaxed.cif,0.0034213737,-0.6851894723943381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiN2_group_11_000077_relaxed.cif,-0.26976368,BiN2_group_11_000077,2.0,1.4142135623730951
CrystalFormer-mp20,formula_CaP2_group_194_000379_relaxed.cif,-0.0023814589,-8.079901038500703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaP2_group_194_000379_relaxed.cif,0.20791423,CaP2_group_194_000379,10.0,1.4142135623730951
CrystalFormer-mp20,formula_BiS6_group_160_000104_relaxed.cif,0.884668,-8.444611311856193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiS6_group_160_000104_relaxed.cif,-0.5300379,BiS6_group_160_000104,3.4285714285714284,0.4948716593053935
CrystalFormer-mp20,formula_Al6FeMo2_group_123_000136_relaxed.cif,0.00077097863,-4.5401930646869415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6FeMo2_group_123_000136_relaxed.cif,-0.0482879,Al6FeMo2_group_123_000136,8.222222222222221,4.0215469046341905
CrystalFormer-mp20,formula_Ba2Sb3F_group_193_000078_relaxed.cif,-7.8264624e-05,-4.723187716193206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2Sb3F_group_193_000078_relaxed.cif,-1.326087,Ba2Sb3F_group_193_000078,4.0,1.0
CrystalFormer-mp20,formula_Al2B9_group_191_000192_relaxed.cif,0.0010297,-14.732887998160509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2B9_group_191_000192_relaxed.cif,1.413908,Al2B9_group_191_000192,2.5454545454545454,3.0260576321987704
CrystalFormer-mp20,formula_B2O3_group_155_000010_relaxed.cif,1.0011966,-11.75060786458321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B2O3_group_155_000010_relaxed.cif,-2.2107937,B2O3_group_155_000010,3.0,1.3416407864998738
CrystalFormer-mp20,formula_CaSn9_group_164_000369_relaxed.cif,0.00029334798,-0.0766543278564158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaSn9_group_164_000369_relaxed.cif,-0.08474657,CaSn9_group_164_000369,6.4,2.8000000000000003
CrystalFormer-mp20,formula_Al2GaCu_group_140_000141_relaxed.cif,-0.0004220307,9.56519176106033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2GaCu_group_140_000141_relaxed.cif,-0.08419121,Al2GaCu_group_140_000141,12.0,0.0
CrystalFormer-mp20,formula_BO2_group_58_000034_relaxed.cif,1.000065,-7.330851617542038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BO2_group_58_000034_relaxed.cif,-2.1037312,BO2_group_58_000034,1.3333333333333333,0.47140452079103173
CrystalFormer-mp20,formula_BiO6_group_148_000120_relaxed.cif,0.0016421005,-2.4057616716148786e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiO6_group_148_000120_relaxed.cif,0.083629906,BiO6_group_148_000120,4.285714285714286,0.6998542122237651
CrystalFormer-mp20,formula_Ba4SrZrO2_group_123_000163_relaxed.cif,-0.0004714504,-5.111742225421787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba4SrZrO2_group_123_000163_relaxed.cif,-1.177947,Ba4SrZrO2_group_123_000163,3.25,0.9682458365518543
CrystalFormer-mp20,formula_Al2Cu_group_129_000147_relaxed.cif,0.00047916546,-4.383575807133953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Cu_group_129_000147_relaxed.cif,0.11188972,Al2Cu_group_129_000147,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Ag4S_group_7_000071_relaxed.cif,0.001112204,-0.8869827749044141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ag4S_group_7_000071_relaxed.cif,-0.09162916,Ag4S_group_7_000071,5.8,1.7204650534085253
CrystalFormer-mp20,formula_Be4Zn_group_100_000000_relaxed.cif,-0.00066947937,-9.658352945242134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be4Zn_group_100_000000_relaxed.cif,0.04837668,Be4Zn_group_100_000000,6.4,0.7999999999999999
CrystalFormer-mp20,formula_Al3B3CN6_group_155_000024_relaxed.cif,1.0003644,-8.066879064893143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3B3CN6_group_155_000024_relaxed.cif,-1.0800432,Al3B3CN6_group_155_000024,2.076923076923077,1.2064913185660093
CrystalFormer-mp20,formula_Ca3GdY5Sc2V2(N6O5)2_group_6_000088_relaxed.cif,1.0002185,-0.5317009417437412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca3GdY5Sc2V2(N6O5)2_group_6_000088_relaxed.cif,-1.9714929,Ca3GdY5Sc2V2(N6O5)2_group_6_000088,2.2,1.6353243452861925
CrystalFormer-mp20,formula_Ba4NiO4_group_12_000851_relaxed.cif,0.9999025,-1.1703218461391538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba4NiO4_group_12_000851_relaxed.cif,-2.196769,Ba4NiO4_group_12_000851,3.111111111111111,1.286204100310025
CrystalFormer-mp20,formula_AlGa2CuGe4_group_121_000017_relaxed.cif,0.0013531111,-1.6203991078971554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlGa2CuGe4_group_121_000017_relaxed.cif,-0.04222797,AlGa2CuGe4_group_121_000017,4.0,0.0
CrystalFormer-mp20,formula_Al8Pd(AuC2)2_group_69_000012_relaxed.cif,0.0024292655,-2.014960423973103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al8Pd(AuC2)2_group_69_000012_relaxed.cif,0.22827742,Al8Pd(AuC2)2_group_69_000012,2.6666666666666665,1.8856180831641267
CrystalFormer-mp20,formula_CaOsO5_group_13_000041_relaxed.cif,-0.0019835606,-1.628855970583621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaOsO5_group_13_000041_relaxed.cif,-1.7009622,CaOsO5_group_13_000041,1.7142857142857142,1.0301575072754254
CrystalFormer-mp20,formula_CaHfZrN3_group_2_000154_relaxed.cif,0.9967289,-2.224960176643349e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaHfZrN3_group_2_000154_relaxed.cif,-1.0709357,CaHfZrN3_group_2_000154,2.6666666666666665,1.247219128924647
CrystalFormer-mp20,formula_Al9Si_group_189_000309_relaxed.cif,0.0008043498,-3.3664765146145017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al9Si_group_189_000309_relaxed.cif,0.11611426,Al9Si_group_189_000309,3.6,0.48989794855663565
CrystalFormer-mp20,formula_AgSe_group_9_000057_relaxed.cif,0.0010379441,-0.5475203653831143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgSe_group_9_000057_relaxed.cif,-0.010686457,AgSe_group_9_000057,5.0,0.0
CrystalFormer-mp20,formula_Al3Co3Mo_group_160_000022_relaxed.cif,0.00077650324,-2.0697133332981275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Co3Mo_group_160_000022_relaxed.cif,-0.35777235,Al3Co3Mo_group_160_000022,10.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_BaNa2YbMgCd4HgPb3_group_8_000080_relaxed.cif,-0.0013348497,-0.0199954903977028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaNa2YbMgCd4HgPb3_group_8_000080_relaxed.cif,-0.29303962,BaNa2YbMgCd4HgPb3_group_8_000080,5.615384615384615,1.44320484917644
CrystalFormer-mp20,formula_CS2_group_15_000169_relaxed.cif,1.0026634,-5.395492576803709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CS2_group_15_000169_relaxed.cif,-0.26866427,CS2_group_15_000169,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Bi2Pb9_group_123_000356_relaxed.cif,-0.0003620535,-1.5438416710172744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi2Pb9_group_123_000356_relaxed.cif,0.07973516,Bi2Pb9_group_123_000356,3.090909090909091,1.7296634173127678
CrystalFormer-mp20,formula_AlPt_group_190_000001_relaxed.cif,-0.0004963055,-3.471733729316049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlPt_group_190_000001_relaxed.cif,-0.896412,AlPt_group_190_000001,4.333333333333333,1.699673171197595
CrystalFormer-mp20,formula_Al3Zn3Si2_group_155_000033_relaxed.cif,0.0014483444,-0.4801073504779495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Zn3Si2_group_155_000033_relaxed.cif,0.020576894,Al3Zn3Si2_group_155_000033,6.25,1.5612494995995996
CrystalFormer-mp20,formula_Be3CrNi3_group_160_000063_relaxed.cif,-0.0007333867,-1.653708103430696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be3CrNi3_group_160_000063_relaxed.cif,-0.20910767,Be3CrNi3_group_160_000063,10.285714285714286,0.6998542122237653
CrystalFormer-mp20,formula_CaS3_group_148_000057_relaxed.cif,0.00059691444,-1.9751871684024889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaS3_group_148_000057_relaxed.cif,-1.9232265,CaS3_group_148_000057,2.25,0.4330127018922193
CrystalFormer-mp20,formula_Bi(WS3)2_group_164_000148_relaxed.cif,-0.00071553513,-13.884752238779658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi(WS3)2_group_164_000148_relaxed.cif,-0.8410629,Bi(WS3)2_group_164_000148,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Al2Co_group_136_000065_relaxed.cif,0.00047970936,-2.103412017834061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Co_group_136_000065_relaxed.cif,-0.5013481,Al2Co_group_136_000065,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Al4Cu_group_113_000008_relaxed.cif,0.0007946789,-2.5030520277079256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Cu_group_113_000008_relaxed.cif,-0.07949287,Al4Cu_group_113_000008,4.0,1.6733200530681511
CrystalFormer-mp20,formula_BiO_group_7_000073_relaxed.cif,0.00055951625,-1.132213135677779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiO_group_7_000073_relaxed.cif,-1.3816566,BiO_group_7_000073,2.5,0.5
CrystalFormer-mp20,formula_Ca2CuPO4_group_46_000011_relaxed.cif,1.0011873,-0.0128643163933528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2CuPO4_group_46_000011_relaxed.cif,-2.4081154,Ca2CuPO4_group_46_000011,2.25,1.6393596310755
CrystalFormer-mp20,formula_Al5Si_group_189_000278_relaxed.cif,0.00045528635,-1.8640394578084711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al5Si_group_189_000278_relaxed.cif,0.032064438,Al5Si_group_189_000278,8.0,2.0
CrystalFormer-mp20,formula_CaLa4CeCdInSe(NO5)2_group_8_000090_relaxed.cif,0.9978336,-2.324122115144482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaLa4CeCdInSe(NO5)2_group_8_000090_relaxed.cif,-2.57601,CaLa4CeCdInSe(NO5)2_group_8_000090,2.6666666666666665,1.522320701251979
CrystalFormer-mp20,formula_Ag2HgS2_group_7_000057_relaxed.cif,1.0003392,-0.0602172243225266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ag2HgS2_group_7_000057_relaxed.cif,-0.2538476,Ag2HgS2_group_7_000057,2.4,0.48989794855663565
CrystalFormer-mp20,formula_AlZnSiO8_group_82_000086_relaxed.cif,0.9965178,-10.354525466293984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlZnSiO8_group_82_000086_relaxed.cif,-0.9016675,AlZnSiO8_group_82_000086,2.1818181818181817,1.1922615498730909
CrystalFormer-mp20,formula_CaIrO4_group_14_000230_relaxed.cif,-0.00420158,-1.488770865070394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaIrO4_group_14_000230_relaxed.cif,-1.9272034,CaIrO4_group_14_000230,2.3333333333333335,1.9720265943665387
CrystalFormer-mp20,formula_CaP2Se_group_4_000059_relaxed.cif,0.0012532622,-0.9986558173610264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaP2Se_group_4_000059_relaxed.cif,-0.7843729,CaP2Se_group_4_000059,5.0,2.1213203435596424
CrystalFormer-mp20,formula_Ba2ZnWO4_group_87_000038_relaxed.cif,0.8794757,-0.4422615334406671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2ZnWO4_group_87_000038_relaxed.cif,-2.2444324,Ba2ZnWO4_group_87_000038,4.0,2.449489742783178
CrystalFormer-mp20,formula_Be6HPd_group_123_000379_relaxed.cif,-0.0010952428,-34.277694693439614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be6HPd_group_123_000379_relaxed.cif,-0.22322497,Be6HPd_group_123_000379,9.25,0.6614378277661477
CrystalFormer-mp20,formula_AlTl2Ga2(AgS2)3_group_5_000077_relaxed.cif,0.9998282,-0.6443972801971882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlTl2Ga2(AgS2)3_group_5_000077_relaxed.cif,-0.60643184,AlTl2Ga2(AgS2)3_group_5_000077,2.857142857142857,1.6842608746502281
CrystalFormer-mp20,formula_Ca(Hf2Sn)2_group_127_000097_relaxed.cif,0.0001427196,-0.9892186983766452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca(Hf2Sn)2_group_127_000097_relaxed.cif,-0.24095461,Ca(Hf2Sn)2_group_127_000097,9.142857142857142,1.456862718169367
CrystalFormer-mp20,formula_BiS2_group_194_000540_relaxed.cif,0.9977913,-0.0072400584528483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiS2_group_194_000540_relaxed.cif,-0.6082213,BiS2_group_194_000540,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Ba2Li2La4Eu2CoCuO12_group_2_000011_relaxed.cif,-0.0005285889,-0.6033387932725526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2Li2La4Eu2CoCuO12_group_2_000011_relaxed.cif,-2.8808641,Ba2Li2La4Eu2CoCuO12_group_2_000011,2.5,1.0408329997330663
CrystalFormer-mp20,formula_Al3Pd_group_223_000024_relaxed.cif,0.0013627559,-3.878169285167964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Pd_group_223_000024_relaxed.cif,-0.03926982,Al3Pd_group_223_000024,6.0,0.0
CrystalFormer-mp20,formula_AsPd2_group_140_000137_relaxed.cif,0.0013461597,-1.7097075393391403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AsPd2_group_140_000137_relaxed.cif,-0.41222835,AsPd2_group_140_000137,8.0,0.0
CrystalFormer-mp20,formula_CaEuScIn6_group_1_000281_relaxed.cif,-0.00092113763,-0.0333271147275955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaEuScIn6_group_1_000281_relaxed.cif,-0.42100134,CaEuScIn6_group_1_000281,6.666666666666667,1.699673171197595
CrystalFormer-mp20,formula_Al2ReC_group_51_000039_relaxed.cif,0.00058143586,-3.5864213698163114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2ReC_group_51_000039_relaxed.cif,-0.18189608,Al2ReC_group_51_000039,4.0,2.449489742783178
CrystalFormer-mp20,formula_Al9B_group_189_000065_relaxed.cif,0.0007285774,-2.690364628296053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al9B_group_189_000065_relaxed.cif,0.018124714,Al9B_group_189_000065,4.8,4.935585071701226
CrystalFormer-mp20,formula_Bi3WO3_group_7_000065_relaxed.cif,-0.0028878376,-0.2349348748648999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi3WO3_group_7_000065_relaxed.cif,-0.8016274,Bi3WO3_group_7_000065,2.2857142857142856,1.665986255670086
CrystalFormer-mp20,formula_Ca2TiCuO6_group_46_000020_relaxed.cif,1.0006062,-0.6099212019720301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2TiCuO6_group_46_000020_relaxed.cif,-2.4228709,Ca2TiCuO6_group_46_000020,1.8,1.1661903789690604
CrystalFormer-mp20,formula_CaScAs2_group_108_000003_relaxed.cif,-0.0014053732,-4.182625563986434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaScAs2_group_108_000003_relaxed.cif,0.042363375,CaScAs2_group_108_000003,3.0,2.0
CrystalFormer-mp20,formula_BaO6_group_194_000042_relaxed.cif,0.97358453,-0.5901488779699708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaO6_group_194_000042_relaxed.cif,-0.8065468,BaO6_group_194_000042,2.5714285714285716,3.849198167230709
CrystalFormer-mp20,formula_CaNiSn4_group_31_000088_relaxed.cif,0.00065202266,-0.6065063615367299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaNiSn4_group_31_000088_relaxed.cif,-0.3349142,CaNiSn4_group_31_000088,3.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Al4Fe_group_69_000001_relaxed.cif,-0.00030218065,-1.14421150186312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Fe_group_69_000001_relaxed.cif,-0.22702992,Al4Fe_group_69_000001,5.2,2.4
CrystalFormer-mp20,formula_CaSe4_group_141_000090_relaxed.cif,0.001276873,-3.077418573668938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaSe4_group_141_000090_relaxed.cif,-0.8600271,CaSe4_group_141_000090,2.4,0.8
CrystalFormer-mp20,formula_AlMoC_group_186_000028_relaxed.cif,0.00074031204,-20.22973525763172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlMoC_group_186_000028_relaxed.cif,2.8533125,AlMoC_group_186_000028,6.0,0.0
CrystalFormer-mp20,formula_Ca2FeO10_group_147_000004_relaxed.cif,-0.0020503178,-5.195839238973971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2FeO10_group_147_000004_relaxed.cif,-1.1989177,Ca2FeO10_group_147_000004,2.1538461538461537,1.790837957972741
CrystalFormer-mp20,formula_CaF3_group_176_000043_relaxed.cif,0.0026683882,-4.259005418253605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaF3_group_176_000043_relaxed.cif,-3.479297,CaF3_group_176_000043,6.0,1.7320508075688772
CrystalFormer-mp20,formula_AlRuC5_group_74_000163_relaxed.cif,0.0023139417,-3.5956763278573227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlRuC5_group_74_000163_relaxed.cif,0.55767083,AlRuC5_group_74_000163,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_Al5In3_group_155_000031_relaxed.cif,9.277463e-05,-1.0663971625743112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al5In3_group_155_000031_relaxed.cif,0.14233485,Al5In3_group_155_000031,12.0,0.0
CrystalFormer-mp20,formula_Al4Ga3GeCl6_group_155_000030_relaxed.cif,0.9971055,-2.331431963132569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Ga3GeCl6_group_155_000030_relaxed.cif,-1.0440733,Al4Ga3GeCl6_group_155_000030,2.142857142857143,0.989743318610787
CrystalFormer-mp20,formula_Al4GaPd_group_127_000152_relaxed.cif,-0.00020746887,-3.269403236699034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4GaPd_group_127_000152_relaxed.cif,-0.39585048,Al4GaPd_group_127_000152,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Al3Fe6Co3Mo_group_160_000092_relaxed.cif,-0.00081621855,-4.016324453447567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Fe6Co3Mo_group_160_000092_relaxed.cif,0.40539905,Al3Fe6Co3Mo_group_160_000092,7.153846153846154,1.0986812966989001
CrystalFormer-mp20,formula_Be6Rh_group_69_000007_relaxed.cif,-0.0018895715,-5.52236917290002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be6Rh_group_69_000007_relaxed.cif,-0.2955649,Be6Rh_group_69_000007,5.714285714285714,0.6998542122237652
CrystalFormer-mp20,formula_CaHoErVO4_group_7_000038_relaxed.cif,0.0028971434,-0.1259454399713574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaHoErVO4_group_7_000038_relaxed.cif,-2.9170945,CaHoErVO4_group_7_000038,4.25,0.82915619758885
CrystalFormer-mp20,formula_Ca2MnFeSi4_group_87_000047_relaxed.cif,-0.0014587343,-3.2235223044182533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2MnFeSi4_group_87_000047_relaxed.cif,-0.46453398,Ca2MnFeSi4_group_87_000047,4.0,2.449489742783178
CrystalFormer-mp20,formula_Bi2Sb_group_140_000121_relaxed.cif,0.0016744733,-1.6966084459797752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi2Sb_group_140_000121_relaxed.cif,-0.039723545,Bi2Sb_group_140_000121,6.0,1.4142135623730951
CrystalFormer-mp20,formula_Ca2TlZn_group_225_000874_relaxed.cif,-0.0019171834,-1.6963896868893196e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2TlZn_group_225_000874_relaxed.cif,-0.35173982,Ca2TlZn_group_225_000874,8.0,0.0
CrystalFormer-mp20,formula_CaFe2O5_group_13_000019_relaxed.cif,0.9982538,-5.6223270919089225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaFe2O5_group_13_000019_relaxed.cif,-1.6090785,CaFe2O5_group_13_000019,2.375,1.4947825928876748
CrystalFormer-mp20,formula_Al(SiC)2_group_186_000032_relaxed.cif,0.0011054464,-11.315422162466504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al(SiC)2_group_186_000032_relaxed.cif,0.7339997,Al(SiC)2_group_186_000032,2.2,0.9797958971132713
CrystalFormer-mp20,formula_Al3CN6_group_155_000009_relaxed.cif,0.99477744,-8.641268028090556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3CN6_group_155_000009_relaxed.cif,0.37272522,Al3CN6_group_155_000009,3.0,1.3416407864998738
CrystalFormer-mp20,formula_Al_group_167_000002_relaxed.cif,0.0006078258,-1.5922860016129517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al_group_167_000002_relaxed.cif,0.011789605,Al_group_167_000002,12.0,0.0
CrystalFormer-mp20,formula_Ba2CuO2_group_65_000004_relaxed.cif,-0.0015365332,-4.059792823104144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2CuO2_group_65_000004_relaxed.cif,-1.615221,Ba2CuO2_group_65_000004,3.2,0.9797958971132713
CrystalFormer-mp20,formula_Ca2Sc2Si_group_55_000022_relaxed.cif,-0.00045857206,-2.66855709574132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Sc2Si_group_55_000022_relaxed.cif,-0.3363297,Ca2Sc2Si_group_55_000022,4.8,2.7129319932501077
CrystalFormer-mp20,formula_AlCuSe2_group_5_000177_relaxed.cif,0.016863653,-1.115095103347525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCuSe2_group_5_000177_relaxed.cif,-0.60019225,AlCuSe2_group_5_000177,3.0,0.7071067811865476
CrystalFormer-mp20,formula_AgAs_group_216_000149_relaxed.cif,0.0001902543,-1.6508539129255613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgAs_group_216_000149_relaxed.cif,0.07091573,AgAs_group_216_000149,4.0,0.0
CrystalFormer-mp20,formula_AlSiTcOs_group_216_000072_relaxed.cif,0.0005456768,-4.083258835278697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSiTcOs_group_216_000072_relaxed.cif,-0.34408897,AlSiTcOs_group_216_000072,8.0,0.0
CrystalFormer-mp20,formula_Al2N2O_group_26_000027_relaxed.cif,0.9992577,-4.802419079329303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2N2O_group_26_000027_relaxed.cif,-1.1171013,Al2N2O_group_26_000027,1.2,0.4
CrystalFormer-mp20,formula_B5Ru_group_182_000004_relaxed.cif,-0.00032957643,-11.860118579194742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B5Ru_group_182_000004_relaxed.cif,0.6224432,B5Ru_group_182_000004,3.0,1.4142135623730951
CrystalFormer-mp20,formula_BeCrFe4Ge_group_127_000168_relaxed.cif,0.0007338524,-3.8853539686868017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BeCrFe4Ge_group_127_000168_relaxed.cif,0.5009134,BeCrFe4Ge_group_127_000168,4.0,2.0
CrystalFormer-mp20,formula_CaCrO3_group_13_000030_relaxed.cif,0.9979199,-4.761925743279004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaCrO3_group_13_000030_relaxed.cif,-2.4854896,CaCrO3_group_13_000030,2.0,1.0954451150103321
CrystalFormer-mp20,formula_AlSn_group_88_000037_relaxed.cif,0.0014686324,-2.215716100077882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSn_group_88_000037_relaxed.cif,-0.114911705,AlSn_group_88_000037,4.0,0.0
CrystalFormer-mp20,formula_Al2CuAg_group_123_000032_relaxed.cif,0.0009966604,-2.5668467030880504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2CuAg_group_123_000032_relaxed.cif,-0.04656133,Al2CuAg_group_123_000032,4.25,2.48746859276655
CrystalFormer-mp20,formula_BiS3_group_166_000556_relaxed.cif,-0.0013446435,-4.123559338046515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiS3_group_166_000556_relaxed.cif,-0.5200308,BiS3_group_166_000556,6.0,0.0
CrystalFormer-mp20,formula_BaFeB2O9_group_155_000039_relaxed.cif,0.41095507,-1.2076571067483213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaFeB2O9_group_155_000039_relaxed.cif,-1.9386463,BaFeB2O9_group_155_000039,1.8461538461538463,1.4595127662315597
CrystalFormer-mp20,formula_Ba3Sn_group_176_000033_relaxed.cif,0.00039819628,-0.1420696040437262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba3Sn_group_176_000033_relaxed.cif,-0.4023832,Ba3Sn_group_176_000033,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Al6Cu_group_140_000068_relaxed.cif,0.0006964505,-2.644681985794448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6Cu_group_140_000068_relaxed.cif,-0.06982968,Al6Cu_group_140_000068,10.285714285714286,1.2777531299998799
CrystalFormer-mp20,formula_AlAgCl6_group_148_000132_relaxed.cif,0.9994706,-0.9710894747564328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlAgCl6_group_148_000132_relaxed.cif,-1.3126711,AlAgCl6_group_148_000132,2.25,2.165063509461097
CrystalFormer-mp20,formula_Al10CO6_group_155_000021_relaxed.cif,0.0014192611,-8.663363913913816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al10CO6_group_155_000021_relaxed.cif,-2.0477557,Al10CO6_group_155_000021,3.642857142857143,1.0424656799518874
CrystalFormer-mp20,formula_BeAlFeCu_group_216_000268_relaxed.cif,-0.0007542074,-2.120672136804828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BeAlFeCu_group_216_000268_relaxed.cif,-0.037087277,BeAlFeCu_group_216_000268,8.0,0.0
CrystalFormer-mp20,formula_B_group_191_000067_relaxed.cif,0.00022991747,-17.636301420794627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B_group_191_000067_relaxed.cif,0.46000978,B_group_191_000067,4.888888888888889,2.514157444218836
CrystalFormer-mp20,formula_CaSn2_group_227_000198_relaxed.cif,-0.00071386993,-1.2687396636078234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaSn2_group_227_000198_relaxed.cif,-0.33393532,CaSn2_group_227_000198,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_CaMg2(C3N)2_group_65_000055_relaxed.cif,0.07675725,-16.378118381699565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaMg2(C3N)2_group_65_000055_relaxed.cif,0.19710052,CaMg2(C3N)2_group_65_000055,2.5454545454545454,0.8907235428302467
CrystalFormer-mp20,formula_BiO5_group_100_000001_relaxed.cif,-0.0015406124,-8.342350182083432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiO5_group_100_000001_relaxed.cif,-0.54839426,BiO5_group_100_000001,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Ba2Sr2FeWO6_group_123_000061_relaxed.cif,-0.002624333,-7.964575318258829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2Sr2FeWO6_group_123_000061_relaxed.cif,-1.596411,Ba2Sr2FeWO6_group_123_000061,4.333333333333333,0.7453559924999298
CrystalFormer-mp20,formula_Ca2HfO_group_140_000182_relaxed.cif,0.0007047802,-8.335244183020153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2HfO_group_140_000182_relaxed.cif,-2.03344,Ca2HfO_group_140_000182,2.0,0.0
CrystalFormer-mp20,formula_B2Ru_group_194_000254_relaxed.cif,-0.00047427788,-10.441182923362009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B2Ru_group_194_000254_relaxed.cif,-0.13521042,B2Ru_group_194_000254,4.0,1.4142135623730951
CrystalFormer-mp20,formula_BaAl3O6_group_155_000019_relaxed.cif,1.0001839,-3.805221402043817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaAl3O6_group_155_000019_relaxed.cif,-2.9661176,BaAl3O6_group_155_000019,4.2,1.4696938456699067
CrystalFormer-mp20,formula_CaHfTi2Sn(Sb8Pd)2_group_5_000092_relaxed.cif,-0.0006947592,-0.5883809787349668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaHfTi2Sn(Sb8Pd)2_group_5_000092_relaxed.cif,-0.4197503,CaHfTi2Sn(Sb8Pd)2_group_5_000092,4.739130434782608,2.2109881974071515
CrystalFormer-mp20,formula_AgBi_group_122_000082_relaxed.cif,-0.00064215064,-0.579201956345478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgBi_group_122_000082_relaxed.cif,0.02428037,AgBi_group_122_000082,12.0,0.0
CrystalFormer-mp20,formula_AlZn_group_167_000032_relaxed.cif,0.0006978102,-2.1025443764782945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlZn_group_167_000032_relaxed.cif,0.002541244,AlZn_group_167_000032,12.0,0.0
CrystalFormer-mp20,formula_AgCl2_group_12_000176_relaxed.cif,0.0043625273,-0.3412986268078763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgCl2_group_12_000176_relaxed.cif,-0.63935536,AgCl2_group_12_000176,2.2222222222222223,1.0304020550550783
CrystalFormer-mp20,formula_Ca4LaYMn6BiClO16_group_6_000057_relaxed.cif,0.9965892,-0.2120355689608782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca4LaYMn6BiClO16_group_6_000057_relaxed.cif,-2.3396308,Ca4LaYMn6BiClO16_group_6_000057,2.8333333333333335,1.5073892072793351
CrystalFormer-mp20,formula_BiS4_group_87_000039_relaxed.cif,0.0004193671,-7.846913874653414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiS4_group_87_000039_relaxed.cif,-0.359348,BiS4_group_87_000039,2.4,0.8
CrystalFormer-mp20,formula_CaAlSnTe4_group_82_000090_relaxed.cif,1.0015912,-0.4728978796045621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaAlSnTe4_group_82_000090_relaxed.cif,-0.7696527,CaAlSnTe4_group_82_000090,2.2857142857142856,1.4846149779161808
CrystalFormer-mp20,formula_BaZrCuSeF_group_129_000067_relaxed.cif,-0.0013553649,-1.5792909875092525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaZrCuSeF_group_129_000067_relaxed.cif,-1.5479275,BaZrCuSeF_group_129_000067,5.0,1.5491933384829668
CrystalFormer-mp20,formula_Au_group_229_000019_relaxed.cif,0.0006600879,-0.6853360817002657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Au_group_229_000019_relaxed.cif,0.036800385,Au_group_229_000019,8.0,0.0
CrystalFormer-mp20,formula_BaSrCrBiO6_group_216_000063_relaxed.cif,0.99851453,-6.833802123191648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaSrCrBiO6_group_216_000063_relaxed.cif,-1.4447261,BaSrCrBiO6_group_216_000063,4.2,4.354308211415448
CrystalFormer-mp20,formula_CaLa4Ce2NdYCr2S2N8O11_group_6_000079_relaxed.cif,0.0018588156,-1.0856958336228733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaLa4Ce2NdYCr2S2N8O11_group_6_000079_relaxed.cif,-1.4624503,CaLa4Ce2NdYCr2S2N8O11_group_6_000079,1.6875,0.8076779989575054
CrystalFormer-mp20,formula_AlZn3S10_group_160_000080_relaxed.cif,0.9998121,-2.489019645711615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlZn3S10_group_160_000080_relaxed.cif,-0.70378137,AlZn3S10_group_160_000080,2.5714285714285716,0.49487165930539345
CrystalFormer-mp20,formula_B4Mo_group_137_000010_relaxed.cif,-0.0032208972,-7.335350972758311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B4Mo_group_137_000010_relaxed.cif,-0.15933521,B4Mo_group_137_000010,4.0,2.0
CrystalFormer-mp20,formula_Al3In2_group_166_000590_relaxed.cif,0.00023398176,-0.401424819457238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3In2_group_166_000590_relaxed.cif,-0.057014614,Al3In2_group_166_000590,6.4,1.2
CrystalFormer-mp20,formula_AgS4_group_10_000037_relaxed.cif,-0.00023438781,-9.580126484815208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgS4_group_10_000037_relaxed.cif,-0.417991,AgS4_group_10_000037,2.0,0.0
CrystalFormer-mp20,formula_Al8Cu7_group_99_000017_relaxed.cif,0.0011105724,-2.754719373620696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al8Cu7_group_99_000017_relaxed.cif,-0.09993425,Al8Cu7_group_99_000017,3.466666666666667,2.3626726862225804
CrystalFormer-mp20,formula_Al6Ge_group_189_000063_relaxed.cif,0.0012050718,-2.672693829796513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6Ge_group_189_000063_relaxed.cif,0.1900056,Al6Ge_group_189_000063,3.4285714285714284,0.49487165930539345
CrystalFormer-mp20,formula_Al3Au_group_189_000149_relaxed.cif,0.0013416335,-4.502906040832464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Au_group_189_000149_relaxed.cif,0.075587094,Al3Au_group_189_000149,8.0,3.4641016151377544
CrystalFormer-mp20,formula_BaCd2CuO2_group_65_000038_relaxed.cif,-0.00027074292,-5.634658521347255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaCd2CuO2_group_65_000038_relaxed.cif,-0.47426096,BaCd2CuO2_group_65_000038,1.8333333333333333,0.7993052538854533
CrystalFormer-mp20,formula_Al3Ni6P_group_189_000184_relaxed.cif,-0.00033958256,-5.543791934224243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3Ni6P_group_189_000184_relaxed.cif,-0.23938105,Al3Ni6P_group_189_000184,8.4,1.2
CrystalFormer-mp20,formula_Al6FeNi_group_123_000250_relaxed.cif,-0.00012666732,-6.130715587421585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6FeNi_group_123_000250_relaxed.cif,-0.33286923,Al6FeNi_group_123_000250,7.0,3.3166247903554
CrystalFormer-mp20,formula_Al4Ga2Cu2WO4_group_8_000067_relaxed.cif,0.0032281168,-2.224254067893332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Ga2Cu2WO4_group_8_000067_relaxed.cif,-0.9442382,Al4Ga2Cu2WO4_group_8_000067,3.0,0.8770580193070292
CrystalFormer-mp20,formula_Al10AuC4_group_69_000023_relaxed.cif,0.0034166873,-3.771304194217808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al10AuC4_group_69_000023_relaxed.cif,0.041165292,Al10AuC4_group_69_000023,1.8666666666666667,1.7838784213679533
CrystalFormer-mp20,formula_CaN4_group_2_000057_relaxed.cif,0.98466074,-0.791979566658342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaN4_group_2_000057_relaxed.cif,-0.6447255,CaN4_group_2_000057,2.2,2.4
CrystalFormer-mp20,formula_AsS3_group_148_000182_relaxed.cif,-0.0005353689,-2.6763845652435725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AsS3_group_148_000182_relaxed.cif,0.112179816,AsS3_group_148_000182,3.0,1.7320508075688772
CrystalFormer-mp20,formula_AlCr2B2AsS3_group_155_000046_relaxed.cif,0.99548995,-7.180020481668101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCr2B2AsS3_group_155_000046_relaxed.cif,-0.3721128,AlCr2B2AsS3_group_155_000046,3.6666666666666665,3.8297084310253524
CrystalFormer-mp20,formula_Bi2WO2_group_11_000089_relaxed.cif,0.060712427,-0.4395443933676984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi2WO2_group_11_000089_relaxed.cif,-0.64672744,Bi2WO2_group_11_000089,2.2,1.6
CrystalFormer-mp20,formula_AgO4_group_63_000178_relaxed.cif,-0.0017463416,-0.9939838461198204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgO4_group_63_000178_relaxed.cif,-0.259741,AgO4_group_63_000178,1.6,1.2
CrystalFormer-mp20,formula_AsS4I_group_74_000196_relaxed.cif,0.004233733,-2.255348762144941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AsS4I_group_74_000196_relaxed.cif,-0.3919872,AsS4I_group_74_000196,1.6666666666666667,1.1055415967851332
CrystalFormer-mp20,formula_BaCuSeF_group_129_000052_relaxed.cif,1.0017601,-0.5921474360978831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaCuSeF_group_129_000052_relaxed.cif,-2.2059126,BaCuSeF_group_129_000052,4.0,0.0
CrystalFormer-mp20,formula_Be2Al5Ni2RhC_group_123_000073_relaxed.cif,0.0005123317,-10.013124232218829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Be2Al5Ni2RhC_group_123_000073_relaxed.cif,-0.019232512,Be2Al5Ni2RhC_group_123_000073,3.4545454545454546,1.6713433009863852
CrystalFormer-mp20,formula_Al6Pd_group_223_000001_relaxed.cif,0.0004368089,-3.727588180915709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6Pd_group_223_000001_relaxed.cif,0.36155346,Al6Pd_group_223_000001,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_Al6IrN_group_127_000101_relaxed.cif,0.0008620098,-10.247306198561132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6IrN_group_127_000101_relaxed.cif,-0.2461806,Al6IrN_group_127_000101,3.75,3.7332961307670196
CrystalFormer-mp20,formula_AgTe4Pb(SeCl)2_group_164_000393_relaxed.cif,0.89396346,-3.44493507194483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgTe4Pb(SeCl)2_group_164_000393_relaxed.cif,-0.3376298,AgTe4Pb(SeCl)2_group_164_000393,4.2,1.469693845669907
CrystalFormer-mp20,formula_CaO4_group_15_000332_relaxed.cif,-0.0016817749,-2.230361326768148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaO4_group_15_000332_relaxed.cif,-1.3748131,CaO4_group_15_000332,2.8,3.6000000000000005
CrystalFormer-mp20,formula_Ba2Na2Cu5Ni2O3_group_123_000394_relaxed.cif,-0.00038969517,-3.78689809669498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2Na2Cu5Ni2O3_group_123_000394_relaxed.cif,-0.7808547,Ba2Na2Cu5Ni2O3_group_123_000394,4.857142857142857,2.0303814862216996
CrystalFormer-mp20,formula_AlGeW6_group_200_000010_relaxed.cif,0.0011486113,-4.555587894102509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlGeW6_group_200_000010_relaxed.cif,-0.018557817,AlGeW6_group_200_000010,4.5,4.330127018922194
CrystalFormer-mp20,formula_C2N2O_group_8_000140_relaxed.cif,0.99691963,-4.301856946081667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_C2N2O_group_8_000140_relaxed.cif,0.64649105,C2N2O_group_8_000140,1.2,0.4
CrystalFormer-mp20,formula_Al2B2Mo3Ir_group_190_000008_relaxed.cif,0.00078948215,-6.531347748005462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2B2Mo3Ir_group_190_000008_relaxed.cif,-0.30601114,Al2B2Mo3Ir_group_190_000008,3.5,3.391164991562634
CrystalFormer-mp20,formula_AlGaCuSe4_group_82_000019_relaxed.cif,0.99935985,-0.0381334588711096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlGaCuSe4_group_82_000019_relaxed.cif,-0.6050008,AlGaCuSe4_group_82_000019,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_BiSe_group_31_000019_relaxed.cif,0.0014047623,-1.4338463567491695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiSe_group_31_000019_relaxed.cif,-0.18419957,BiSe_group_31_000019,2.0,0.0
CrystalFormer-mp20,formula_B6Os_group_166_000498_relaxed.cif,0.00017716363,-2.745472211000376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_B6Os_group_166_000498_relaxed.cif,0.26691097,B6Os_group_166_000498,5.142857142857143,2.7994168488950604
CrystalFormer-mp20,formula_Al7RuC_group_74_000071_relaxed.cif,0.0024705492,-4.92419932052489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al7RuC_group_74_000071_relaxed.cif,-0.19236973,Al7RuC_group_74_000071,3.3333333333333335,1.5634719199411433
CrystalFormer-mp20,formula_Al4Ni_group_69_000009_relaxed.cif,-2.9146671e-05,-5.331321410656084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Ni_group_69_000009_relaxed.cif,-0.069626644,Al4Ni_group_69_000009,5.6,0.7999999999999999
CrystalFormer-mp20,formula_Bi3PbSe_group_12_000767_relaxed.cif,-0.00011354685,-1.6846879826621315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi3PbSe_group_12_000767_relaxed.cif,-0.19886792,Bi3PbSe_group_12_000767,4.0,2.756809750418044
CrystalFormer-mp20,formula_AgHg2_group_74_000173_relaxed.cif,0.00062223896,-0.364367669608392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AgHg2_group_74_000173_relaxed.cif,0.053256184,AgHg2_group_74_000173,8.0,0.0
CrystalFormer-mp20,formula_Al6Pt_group_127_000028_relaxed.cif,0.00012147054,-0.3368708055294073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al6Pt_group_127_000028_relaxed.cif,-0.37693876,Al6Pt_group_127_000028,7.142857142857143,1.2453996981544782
CrystalFormer-mp20,formula_AlV3_group_200_000015_relaxed.cif,-0.00040551275,-0.3323263859015939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlV3_group_200_000015_relaxed.cif,-0.16519378,AlV3_group_200_000015,4.5,4.330127018922194
CrystalFormer-mp20,formula_Al5Au_group_63_000152_relaxed.cif,0.00056471676,-0.3342621369898126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al5Au_group_63_000152_relaxed.cif,-0.11971463,Al5Au_group_63_000152,11.666666666666666,0.4714045207910317
CrystalFormer-mp20,formula_Bi3O7_group_160_000175_relaxed.cif,0.9750775,-1.891375849050493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Bi3O7_group_160_000175_relaxed.cif,-1.2179801,Bi3O7_group_160_000175,3.6,1.624807680927192
CrystalFormer-mp20,formula_AlSiW6_group_200_000007_relaxed.cif,0.0012831017,-1.483684058964333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSiW6_group_200_000007_relaxed.cif,-0.09792831,AlSiW6_group_200_000007,4.5,4.330127018922194
CrystalFormer-mp20,formula_CaCuSeO_group_129_000290_relaxed.cif,0.98676133,-0.2577667041567636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaCuSeO_group_129_000290_relaxed.cif,-1.6607361,CaCuSeO_group_129_000290,4.0,0.0
CrystalFormer-mp20,formula_BiS12_group_160_000153_relaxed.cif,0.0064066947,-2.528144426501966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiS12_group_160_000153_relaxed.cif,-0.512135,BiS12_group_160_000153,1.6153846153846154,0.6249260311258431
CrystalFormer-mp20,formula_BiO3_group_161_000012_relaxed.cif,-0.0019475706,-6.629541064934309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BiO3_group_161_000012_relaxed.cif,-0.5041405,BiO3_group_161_000012,6.0,1.7320508075688772
CrystalFormer-mp20,formula_AlCuSiS4_group_82_000011_relaxed.cif,0.9990339,-0.1558867807584272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlCuSiS4_group_82_000011_relaxed.cif,-1.0639877,AlCuSiS4_group_82_000011,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_AlGaCuTe4_group_82_000003_relaxed.cif,0.99912345,-0.0714181432564353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlGaCuTe4_group_82_000003_relaxed.cif,-0.4131373,AlGaCuTe4_group_82_000003,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_CaSe3_group_148_000083_relaxed.cif,8.648634e-05,-0.4798681780043188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaSe3_group_148_000083_relaxed.cif,-1.212627,CaSe3_group_148_000083,6.0,0.0
CrystalFormer-mp20,formula_Ca4Tl3Bi_group_87_000045_relaxed.cif,-0.0027865544,-2.009418923559244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca4Tl3Bi_group_87_000045_relaxed.cif,-0.4594156,Ca4Tl3Bi_group_87_000045,4.5,3.278719262151
CrystalFormer-mp20,formula_Ca2ZnCuO4_group_87_000005_relaxed.cif,-5.554408e-05,-4.708988884294192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2ZnCuO4_group_87_000005_relaxed.cif,-2.3372328,Ca2ZnCuO4_group_87_000005,4.0,2.449489742783178
CrystalFormer-mp20,formula_Al4Ru_group_69_000004_relaxed.cif,0.00020655617,-4.822756896406415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al4Ru_group_69_000004_relaxed.cif,-0.26540658,Al4Ru_group_69_000004,1.6,1.2
CrystalFormer-mp20,formula_AlSi6_group_187_000164_relaxed.cif,0.00061552227,-5.858023848190372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlSi6_group_187_000164_relaxed.cif,0.30853572,AlSi6_group_187_000164,2.5714285714285716,1.5907898179514348
CrystalFormer-mp20,formula_Al2Fe3_group_69_000011_relaxed.cif,-0.00021600723,-4.475022695675414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2Fe3_group_69_000011_relaxed.cif,0.36803272,Al2Fe3_group_69_000011,4.0,1.0954451150103321
CrystalFormer-mp20,formula_BaCl2O7_group_150_000000_relaxed.cif,0.999205,-1.213400062511059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaCl2O7_group_150_000000_relaxed.cif,-1.1259344,BaCl2O7_group_150_000000,2.2,2.0880613017821097
CrystalFormer-mp20,formula_BaNaHf2Zr2TiPbN5O_group_2_000295_relaxed.cif,0.9979714,-0.7665589789218256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_BaNaHf2Zr2TiPbN5O_group_2_000295_relaxed.cif,-1.6521645,BaNaHf2Zr2TiPbN5O_group_2_000295,3.142857142857143,1.2453996981544782
CrystalFormer-mp20,formula_Ca2Sc2Si3_group_65_000059_relaxed.cif,-0.0007486418,-5.624974203926842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca2Sc2Si3_group_65_000059_relaxed.cif,-0.6288701,Ca2Sc2Si3_group_65_000059,5.142857142857143,2.356060357495806
CrystalFormer-mp20,formula_CaS4_group_141_000035_relaxed.cif,-0.0010503158,-1.889121410558488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_CaS4_group_141_000035_relaxed.cif,-1.0229415,CaS4_group_141_000035,3.2,4.4
CrystalFormer-mp20,formula_AlMo4_group_186_000031_relaxed.cif,3.8921833e-05,-2.161553028926277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlMo4_group_186_000031_relaxed.cif,-0.061415665,AlMo4_group_186_000031,5.2,0.9797958971132713
CrystalFormer-mp20,formula_Ca(NiSn3)2_group_65_000065_relaxed.cif,-0.00059628487,-2.508789553940217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca(NiSn3)2_group_65_000065_relaxed.cif,-0.036138207,Ca(NiSn3)2_group_65_000065,3.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_AlIn4Au_group_127_000089_relaxed.cif,-0.00024894997,-1.1140390864934722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlIn4Au_group_127_000089_relaxed.cif,-0.09037006,AlIn4Au_group_127_000089,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Al2As_group_194_000169_relaxed.cif,0.0007446334,-1.7768842150920534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al2As_group_194_000169_relaxed.cif,-0.14575607,Al2As_group_194_000169,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Al3CuSn6_group_148_000176_relaxed.cif,0.000491105,-1.3290623917320898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Al3CuSn6_group_148_000176_relaxed.cif,-0.081880145,Al3CuSn6_group_148_000176,4.0,1.7888543819998317
CrystalFormer-mp20,formula_Ba2Sr8CaTa2Ti4Ag2S10O9_group_6_000038_relaxed.cif,0.072953716,-10.562079004226812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ba2Sr8CaTa2Ti4Ag2S10O9_group_6_000038_relaxed.cif,-2.037281,Ba2Sr8CaTa2Ti4Ag2S10O9_group_6_000038,2.0,1.1470786693528088
CrystalFormer-mp20,formula_AlZnN2_group_122_000024_relaxed.cif,1.0003484,1.260124929984643e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_AlZnN2_group_122_000024_relaxed.cif,-0.7457007,AlZnN2_group_122_000024,4.0,0.0
CrystalFormer-mp20,formula_Ca4Y2Ru_group_128_000015_relaxed.cif,-0.0021951795,-3.194953668614014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca4Y2Ru_group_128_000015_relaxed.cif,0.91810024,Ca4Y2Ru_group_128_000015,5.142857142857143,1.4568627181693672
CrystalFormer-mp20,formula_Ca(MgSn)2_group_12_000594_relaxed.cif,0.0003352575,-1.574280392090076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part0/formula_Ca(MgSn)2_group_12_000594_relaxed.cif,-0.30263996,Ca(MgSn)2_group_12_000594,6.0,2.756809750418044
CrystalFormer-mp20,formula_Cu(AgCl)3_group_160_000160_relaxed.cif,1.0032374,-0.4707007476719768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu(AgCl)3_group_160_000160_relaxed.cif,-0.6176014,Cu(AgCl)3_group_160_000160,3.0,1.8516401995451028
CrystalFormer-mp20,formula_Ga3Mo2_group_193_000109_relaxed.cif,0.00036254898,-1.4466448085950678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga3Mo2_group_193_000109_relaxed.cif,-0.020768583,Ga3Mo2_group_193_000109,6.8,0.9797958971132713
CrystalFormer-mp20,formula_ErZn2S_group_107_000054_relaxed.cif,-0.0020388067,-2.5631484704236382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErZn2S_group_107_000054_relaxed.cif,-1.248229,ErZn2S_group_107_000054,4.0,0.0
CrystalFormer-mp20,formula_DyGa8_group_44_000101_relaxed.cif,-0.0007885769,-2.453691103111637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa8_group_44_000101_relaxed.cif,-0.282603,DyGa8_group_44_000101,6.666666666666667,2.6246692913372702
CrystalFormer-mp20,formula_DyS2_group_59_000026_relaxed.cif,-0.0014344417,-1.7511471968576269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyS2_group_59_000026_relaxed.cif,-1.3439037,DyS2_group_59_000026,1.3333333333333333,0.47140452079103173
CrystalFormer-mp20,formula_GaRhCl3_group_167_000059_relaxed.cif,1.0003929,-3.3446788175119333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaRhCl3_group_167_000059_relaxed.cif,-1.0823461,GaRhCl3_group_167_000059,2.4,1.9595917942265422
CrystalFormer-mp20,formula_Fe_group_62_000606_relaxed.cif,-0.0011275858,-6.067502441839685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe_group_62_000606_relaxed.cif,0.732182,Fe_group_62_000606,8.0,0.0
CrystalFormer-mp20,formula_Fe3Sb4_group_87_000019_relaxed.cif,-0.00067429617,-3.5725632006186747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3Sb4_group_87_000019_relaxed.cif,0.5411731,Fe3Sb4_group_87_000019,4.0,3.927922024247863
CrystalFormer-mp20,formula_CuF4_group_129_000138_relaxed.cif,0.0003543347,-4.310741457595417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuF4_group_129_000138_relaxed.cif,-0.8647555,CuF4_group_129_000138,3.2,2.4
CrystalFormer-mp20,formula_EuTlHg2_group_225_001257_relaxed.cif,-0.0014259964,-1.1303657743577897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuTlHg2_group_225_001257_relaxed.cif,-0.41480818,EuTlHg2_group_225_001257,8.0,0.0
CrystalFormer-mp20,formula_DyHoCuSe_group_31_000047_relaxed.cif,-1.4472753e-05,-0.229902311102309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyHoCuSe_group_31_000047_relaxed.cif,-1.0692418,DyHoCuSe_group_31_000047,4.5,0.5
CrystalFormer-mp20,formula_Eu2Ga2Co2Si2Ge_group_187_000221_relaxed.cif,0.00076609105,-5.7765138804607545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu2Ga2Co2Si2Ge_group_187_000221_relaxed.cif,-0.40152574,Eu2Ga2Co2Si2Ge_group_187_000221,2.888888888888889,1.5234788000891208
CrystalFormer-mp20,formula_FeSbRu_group_216_000210_relaxed.cif,-0.0008379631,-2.023197988764849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSbRu_group_216_000210_relaxed.cif,0.030119538,FeSbRu_group_216_000210,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_CuF3_group_146_000012_relaxed.cif,-0.0011610389,-1.793926950811558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuF3_group_146_000012_relaxed.cif,-1.6227537,CuF3_group_146_000012,3.0,1.7320508075688772
CrystalFormer-mp20,formula_CuS2_group_70_000017_relaxed.cif,0.0020034984,-11.16527064093885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuS2_group_70_000017_relaxed.cif,-0.5411154,CuS2_group_70_000017,4.0,0.0
CrystalFormer-mp20,formula_Fe2GeW2_group_69_000015_relaxed.cif,0.00017556176,-2.674000458657911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2GeW2_group_69_000015_relaxed.cif,0.009185195,Fe2GeW2_group_69_000015,3.2,1.9390719429665317
CrystalFormer-mp20,formula_Eu2FeO10_group_147_000013_relaxed.cif,0.00026616454,-18.0009927213547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu2FeO10_group_147_000013_relaxed.cif,0.48683444,Eu2FeO10_group_147_000013,2.0,1.4675987714106855
CrystalFormer-mp20,formula_DyYUZn2TeAsSO2_group_107_000088_relaxed.cif,-0.00042400882,-3.828903230970053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyYUZn2TeAsSO2_group_107_000088_relaxed.cif,-1.8942157,DyYUZn2TeAsSO2_group_107_000088,4.3,0.45825756949558405
CrystalFormer-mp20,formula_Cu(SF)3_group_160_000167_relaxed.cif,0.0019749105,-1.3736456544237792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu(SF)3_group_160_000167_relaxed.cif,-1.3291607,Cu(SF)3_group_160_000167,1.7142857142857142,0.6998542122237651
CrystalFormer-mp20,formula_DyGa2_group_44_000001_relaxed.cif,-0.00041162968,-2.7773133950104496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa2_group_44_000001_relaxed.cif,-0.5980287,DyGa2_group_44_000001,3.7777777777777777,4.103596736137642
CrystalFormer-mp20,formula_Fe3Sn_group_194_000841_relaxed.cif,4.5776367e-05,-20.46721249006709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3Sn_group_194_000841_relaxed.cif,-0.069748424,Fe3Sn_group_194_000841,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Fe5Ge2_group_124_000004_relaxed.cif,-0.0012815781,-1.0519977121071973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe5Ge2_group_124_000004_relaxed.cif,-0.051453367,Fe5Ge2_group_124_000004,10.285714285714286,0.6998542122237651
CrystalFormer-mp20,formula_CuAs3_group_162_000027_relaxed.cif,0.0021078251,-0.5472610578082503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuAs3_group_162_000027_relaxed.cif,0.6433253,CuAs3_group_162_000027,4.5,0.8660254037844386
CrystalFormer-mp20,formula_FeSi4_group_124_000000_relaxed.cif,0.0015971772,-6.515890341723689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSi4_group_124_000000_relaxed.cif,-0.11414203,FeSi4_group_124_000000,4.8,1.6
CrystalFormer-mp20,formula_GaCuSiAs4_group_82_000013_relaxed.cif,0.99997544,-0.1156174694305639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaCuSiAs4_group_82_000013_relaxed.cif,-0.024091676,GaCuSiAs4_group_82_000013,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_CuS6_group_160_000123_relaxed.cif,-0.0009850785,-1.729080979771482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuS6_group_160_000123_relaxed.cif,-0.3760615,CuS6_group_160_000123,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_Ga3Te7_group_160_000086_relaxed.cif,1.0019761,-1.808374713023294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga3Te7_group_160_000086_relaxed.cif,-0.51265955,Ga3Te7_group_160_000086,3.6,0.9165151389911679
CrystalFormer-mp20,formula_Dy2CoO2_group_14_000390_relaxed.cif,-0.0021411255,5.879293557624508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2CoO2_group_14_000390_relaxed.cif,-2.2636497,Dy2CoO2_group_14_000390,2.4,1.3564659966250538
CrystalFormer-mp20,formula_DyAl2ZnGa8_group_191_000034_relaxed.cif,-0.0005611703,-3.770351222482106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyAl2ZnGa8_group_191_000034_relaxed.cif,-0.07020077,DyAl2ZnGa8_group_191_000034,5.5,2.179449471770337
CrystalFormer-mp20,formula_CuSe2_group_122_000040_relaxed.cif,-9.324402e-06,-0.075824273579044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSe2_group_122_000040_relaxed.cif,0.015264913,CuSe2_group_122_000040,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_FeSi5_group_82_000024_relaxed.cif,0.0011946037,-3.793534686103583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSi5_group_82_000024_relaxed.cif,0.18641809,FeSi5_group_82_000024,4.0,0.0
CrystalFormer-mp20,formula_Fe(NiO5)2_group_65_000022_relaxed.cif,-0.00018138438,-9.970351862147474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe(NiO5)2_group_65_000022_relaxed.cif,-0.446299,Fe(NiO5)2_group_65_000022,2.0,1.2403473458920846
CrystalFormer-mp20,formula_FeCoNi7_group_47_000001_relaxed.cif,0.0005874783,-3.2882966698175258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeCoNi7_group_47_000001_relaxed.cif,0.8339945,FeCoNi7_group_47_000001,6.222222222222222,2.3934065809486684
CrystalFormer-mp20,formula_FeF2_group_15_000310_relaxed.cif,1.0011196,-1.0178183607799469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeF2_group_15_000310_relaxed.cif,-2.6258385,FeF2_group_15_000310,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Ga2CuS4_group_82_000007_relaxed.cif,0.99803054,-0.0817342641719978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga2CuS4_group_82_000007_relaxed.cif,-0.9153782,Ga2CuS4_group_82_000007,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_ErS3_group_11_000105_relaxed.cif,-0.0014067516,-7.640966702319269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErS3_group_11_000105_relaxed.cif,-1.6425672,ErS3_group_11_000105,2.75,2.48746859276655
CrystalFormer-mp20,formula_DyAl2_group_136_000062_relaxed.cif,-0.00058954954,-3.9306721233516537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyAl2_group_136_000062_relaxed.cif,0.23910728,DyAl2_group_136_000062,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Er(BeNi4)2_group_191_000168_relaxed.cif,-0.0009779483,-0.9508378818645976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er(BeNi4)2_group_191_000168_relaxed.cif,-0.3575999,Er(BeNi4)2_group_191_000168,3.8181818181818183,1.9917183909278766
CrystalFormer-mp20,formula_DyGa4_group_139_000120_relaxed.cif,-0.00053115934,-1.681095595260677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa4_group_139_000120_relaxed.cif,-0.46225446,DyGa4_group_139_000120,5.6,1.2
CrystalFormer-mp20,formula_FeP2_group_194_000168_relaxed.cif,-0.0005395636,-8.284745483199514e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeP2_group_194_000168_relaxed.cif,-0.097802676,FeP2_group_194_000168,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Dy6Fe2NiSn4_group_10_000072_relaxed.cif,-0.0006252378,-0.8959644007749374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy6Fe2NiSn4_group_10_000072_relaxed.cif,-0.51555955,Dy6Fe2NiSn4_group_10_000072,4.3076923076923075,2.2999871365732387
CrystalFormer-mp20,formula_FeO7_group_46_000004_relaxed.cif,0.99724257,-1.1938752971851117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO7_group_46_000004_relaxed.cif,-0.3710602,FeO7_group_46_000004,1.5,1.0
CrystalFormer-mp20,formula_Fe4Co_group_47_000004_relaxed.cif,-0.0015545562,-4.148271856076549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe4Co_group_47_000004_relaxed.cif,0.5722699,Fe4Co_group_47_000004,7.2,1.8330302779823362
CrystalFormer-mp20,formula_EuO11_group_150_000001_relaxed.cif,0.00032054633,-7.308363963556337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuO11_group_150_000001_relaxed.cif,-0.5644257,EuO11_group_150_000001,3.0,2.23606797749979
CrystalFormer-mp20,formula_DyS_group_186_000046_relaxed.cif,-0.00086239725,-1.1958642207492962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyS_group_186_000046_relaxed.cif,-2.2995179,DyS_group_186_000046,3.0,0.0
CrystalFormer-mp20,formula_FeSe2_group_122_000078_relaxed.cif,-0.00030313432,-1.348134480012574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSe2_group_122_000078_relaxed.cif,-0.15811066,FeSe2_group_122_000078,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Cu(Ni2Sn)3_group_166_000660_relaxed.cif,0.00032659993,-2.672974913395608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu(Ni2Sn)3_group_166_000660_relaxed.cif,0.3477343,Cu(Ni2Sn)3_group_166_000660,6.0,0.0
CrystalFormer-mp20,formula_Ga6Pt_group_229_000011_relaxed.cif,0.00031308085,-2.7358798469174803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga6Pt_group_229_000011_relaxed.cif,0.0201682,Ga6Pt_group_229_000011,6.857142857142857,6.998542122237651
CrystalFormer-mp20,formula_CuSi6_group_121_000030_relaxed.cif,0.0023414455,-0.0571838175809627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSi6_group_121_000030_relaxed.cif,0.19764659,CuSi6_group_121_000030,4.0,0.0
CrystalFormer-mp20,formula_DyGa9_group_191_000122_relaxed.cif,-0.0012155697,-1.9726378831617488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa9_group_191_000122_relaxed.cif,-0.26072976,DyGa9_group_191_000122,2.8,1.6
CrystalFormer-mp20,formula_Er4LuB2O7_group_6_000048_relaxed.cif,1.0018015,-0.0258321016322186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er4LuB2O7_group_6_000048_relaxed.cif,-3.130405,Er4LuB2O7_group_6_000048,2.7142857142857144,1.0973065354098013
CrystalFormer-mp20,formula_Fe3Si_group_216_000226_relaxed.cif,-0.00013777241,1.1570158086272608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3Si_group_216_000226_relaxed.cif,-0.24803697,Fe3Si_group_216_000226,8.0,0.0
CrystalFormer-mp20,formula_Dy3Ga10_group_71_000165_relaxed.cif,-0.0012489185,-2.267349152459526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy3Ga10_group_71_000165_relaxed.cif,-0.382684,Dy3Ga10_group_71_000165,3.230769230769231,1.9671864388529878
CrystalFormer-mp20,formula_FeSbO3_group_146_000025_relaxed.cif,0.9975594,-0.6399034784118888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSbO3_group_146_000025_relaxed.cif,-1.7592928,FeSbO3_group_146_000025,2.4,0.4898979485566357
CrystalFormer-mp20,formula_FeSi_group_74_000030_relaxed.cif,0.00018567964,-3.0445075826306973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSi_group_74_000030_relaxed.cif,-0.029957265,FeSi_group_74_000030,6.0,2.449489742783178
CrystalFormer-mp20,formula_DyGa6_group_191_000150_relaxed.cif,-0.0002101101,-1.6103761417590126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa6_group_191_000150_relaxed.cif,-0.0139068365,DyGa6_group_191_000150,1.7142857142857142,1.7496355305594131
CrystalFormer-mp20,formula_Cu3SO_group_7_000050_relaxed.cif,0.000641644,-0.081771649200504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3SO_group_7_000050_relaxed.cif,-0.6026407,Cu3SO_group_7_000050,2.6,1.019803902718557
CrystalFormer-mp20,formula_CuSi2Sb_group_121_000049_relaxed.cif,0.004148539,-2.214351120265035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSi2Sb_group_121_000049_relaxed.cif,-0.047898665,CuSi2Sb_group_121_000049,3.5,0.5
CrystalFormer-mp20,formula_CuMoWO6_group_123_000375_relaxed.cif,4.822761e-05,-3.8798871571285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuMoWO6_group_123_000375_relaxed.cif,1.4094537,CuMoWO6_group_123_000375,3.5555555555555554,2.006163342807532
CrystalFormer-mp20,formula_Eu(FeO)4_group_65_000010_relaxed.cif,-0.0024899133,-7.12991783452515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu(FeO)4_group_65_000010_relaxed.cif,-0.87698877,Eu(FeO)4_group_65_000010,4.0,2.449489742783178
CrystalFormer-mp20,formula_FeGe12_group_204_000074_relaxed.cif,-0.0010416359,-1.6693406488418828e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeGe12_group_204_000074_relaxed.cif,0.2510323,FeGe12_group_204_000074,10.153846153846153,0.532938710021193
CrystalFormer-mp20,formula_Eu(InSb4)2_group_125_000009_relaxed.cif,-0.001503434,-8.005517937711529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu(InSb4)2_group_125_000009_relaxed.cif,-0.32019728,Eu(InSb4)2_group_125_000009,3.272727272727273,2.259964162664737
CrystalFormer-mp20,formula_FeN2_group_136_000044_relaxed.cif,-1.07213855e-05,-9.495973172729244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeN2_group_136_000044_relaxed.cif,-0.14860693,FeN2_group_136_000044,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_CuWS2_group_122_000064_relaxed.cif,0.0021239743,-2.18552966605036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuWS2_group_122_000064_relaxed.cif,-0.5846145,CuWS2_group_122_000064,4.0,0.0
CrystalFormer-mp20,formula_Cu3Si5_group_121_000039_relaxed.cif,0.00023183972,-2.343918769020428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3Si5_group_121_000039_relaxed.cif,0.0005020946,Cu3Si5_group_121_000039,4.0,0.0
CrystalFormer-mp20,formula_Er6Co_group_148_000207_relaxed.cif,-0.001092799,-1.2740109967544868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er6Co_group_148_000207_relaxed.cif,-0.055106178,Er6Co_group_148_000207,4.714285714285714,3.28260722659316
CrystalFormer-mp20,formula_CuSe_group_20_000006_relaxed.cif,-0.0017871037,-1.5600899943082669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSe_group_20_000006_relaxed.cif,-0.35273325,CuSe_group_20_000006,4.0,0.0
CrystalFormer-mp20,formula_Fe3(CoO4)2_group_12_000126_relaxed.cif,1.0000178,-2.892473533637218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3(CoO4)2_group_12_000126_relaxed.cif,-1.3512739,Fe3(CoO4)2_group_12_000126,3.230769230769231,1.1200169060431568
CrystalFormer-mp20,formula_CsSc2AlBr12_group_225_000599_relaxed.cif,0.0030194372,-4.232572231755095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsSc2AlBr12_group_225_000599_relaxed.cif,-0.39272445,CsSc2AlBr12_group_225_000599,4.5,6.59545297913646
CrystalFormer-mp20,formula_Ga8Tc_group_221_000567_relaxed.cif,0.0014972016,-1.63997749375295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga8Tc_group_221_000567_relaxed.cif,-0.123242944,Ga8Tc_group_221_000567,4.444444444444445,1.257078722109418
CrystalFormer-mp20,formula_Er2TmHfCrS9Cl_group_6_000075_relaxed.cif,0.0014792867,-1.9083895804262327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er2TmHfCrS9Cl_group_6_000075_relaxed.cif,-1.8330324,Er2TmHfCrS9Cl_group_6_000075,3.1333333333333333,2.186829262247563
CrystalFormer-mp20,formula_DySe4_group_88_000039_relaxed.cif,0.9992124,-1.916835442586618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DySe4_group_88_000039_relaxed.cif,-1.0624655,DySe4_group_88_000039,1.6,1.2
CrystalFormer-mp20,formula_Dy2U4GaCo2Ge_group_65_000066_relaxed.cif,-0.0005151965,-1.9980714526088448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2U4GaCo2Ge_group_65_000066_relaxed.cif,-0.19354805,Dy2U4GaCo2Ge_group_65_000066,5.2,1.5999999999999999
CrystalFormer-mp20,formula_Dy2Te3_group_43_000025_relaxed.cif,0.99954545,-1.1156499124658104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2Te3_group_43_000025_relaxed.cif,-1.6371424,Dy2Te3_group_43_000025,4.0,0.8944271909999159
CrystalFormer-mp20,formula_Fe8Si_group_46_000001_relaxed.cif,-7.909536e-05,-3.12101367851806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe8Si_group_46_000001_relaxed.cif,0.49424616,Fe8Si_group_46_000001,6.444444444444445,1.3425606637327303
CrystalFormer-mp20,formula_DyYMnO6_group_7_000024_relaxed.cif,-0.0008111745,-0.1016685507991903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyYMnO6_group_7_000024_relaxed.cif,-2.7048192,DyYMnO6_group_7_000024,2.5555555555555554,2.006163342807532
CrystalFormer-mp20,formula_Fe3O2_group_65_000116_relaxed.cif,-0.0022709444,-2.758867163117725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3O2_group_65_000116_relaxed.cif,-0.8229804,Fe3O2_group_65_000116,5.2,2.4
CrystalFormer-mp20,formula_FeCuOsO9_group_146_000033_relaxed.cif,-0.0029099174,-0.139491380982458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeCuOsO9_group_146_000033_relaxed.cif,-0.9870148,FeCuOsO9_group_146_000033,2.75,2.0463381929681126
CrystalFormer-mp20,formula_FeNi_group_47_000003_relaxed.cif,0.0005870797,-2.526873362495732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeNi_group_47_000003_relaxed.cif,0.71204054,FeNi_group_47_000003,5.5,2.8722813232690143
CrystalFormer-mp20,formula_Ga4Ru_group_229_000022_relaxed.cif,0.025872052,-0.7408302232784152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga4Ru_group_229_000022_relaxed.cif,-0.30413976,Ga4Ru_group_229_000022,3.2,2.4
CrystalFormer-mp20,formula_DyO_group_59_000028_relaxed.cif,-0.00018943846,-2.620495627643683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyO_group_59_000028_relaxed.cif,-3.6747801,DyO_group_59_000028,2.0,0.0
CrystalFormer-mp20,formula_CuCl_group_139_000796_relaxed.cif,0.9997399,-0.7365882194251683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuCl_group_139_000796_relaxed.cif,-0.80221903,CuCl_group_139_000796,2.0,0.0
CrystalFormer-mp20,formula_DyErMnGe3_group_115_000034_relaxed.cif,-0.0013690926,-1.4266039385325542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyErMnGe3_group_115_000034_relaxed.cif,-0.6156075,DyErMnGe3_group_115_000034,8.333333333333334,0.4714045207910317
CrystalFormer-mp20,formula_FeRe2C3_group_63_000483_relaxed.cif,0.0013608299,-4.018516986201778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeRe2C3_group_63_000483_relaxed.cif,0.46226123,FeRe2C3_group_63_000483,2.6666666666666665,1.3743685418725535
CrystalFormer-mp20,formula_Er6Ir6Ru_group_148_000172_relaxed.cif,-0.00040170923,-7.400372876082283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er6Ir6Ru_group_148_000172_relaxed.cif,-0.79060185,Er6Ir6Ru_group_148_000172,6.923076923076923,0.9970370305242863
CrystalFormer-mp20,formula_ErO6_group_8_000016_relaxed.cif,0.0011688992,-3.199891550678187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErO6_group_8_000016_relaxed.cif,-1.4020795,ErO6_group_8_000016,2.0,2.449489742783178
CrystalFormer-mp20,formula_ErSe_group_11_000049_relaxed.cif,-0.0007541403,-7.510943020043159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErSe_group_11_000049_relaxed.cif,-1.9724617,ErSe_group_11_000049,5.0,0.0
CrystalFormer-mp20,formula_Eu2Ge_group_43_000019_relaxed.cif,-0.00017952919,-5.0035734738899246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu2Ge_group_43_000019_relaxed.cif,-0.6026464,Eu2Ge_group_43_000019,9.333333333333334,0.4714045207910317
CrystalFormer-mp20,formula_CuF6_group_229_000033_relaxed.cif,0.0013070181,-10.916435627734655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuF6_group_229_000033_relaxed.cif,-0.9083978,CuF6_group_229_000033,6.857142857142857,6.998542122237651
CrystalFormer-mp20,formula_Er3Ag2_group_193_000193_relaxed.cif,0.0016079769,-0.3750506678254741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er3Ag2_group_193_000193_relaxed.cif,-0.23992096,Er3Ag2_group_193_000193,5.6,1.9595917942265426
CrystalFormer-mp20,formula_ErCdGaS2_group_31_000060_relaxed.cif,0.9986768,-1.5111764602339428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErCdGaS2_group_31_000060_relaxed.cif,-1.2666732,ErCdGaS2_group_31_000060,3.0,1.0954451150103321
CrystalFormer-mp20,formula_Dy3(YGa4)2_group_44_000009_relaxed.cif,-0.0007965043,-1.587350604520917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy3(YGa4)2_group_44_000009_relaxed.cif,-0.6261,Dy3(YGa4)2_group_44_000009,4.153846153846154,2.2479444917234552
CrystalFormer-mp20,formula_Fe(GeO)2_group_15_000400_relaxed.cif,0.99970865,-1.844958131306375e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe(GeO)2_group_15_000400_relaxed.cif,-1.0438931,Fe(GeO)2_group_15_000400,2.4,0.48989794855663565
CrystalFormer-mp20,formula_Cu(AuSe2)2_group_84_000007_relaxed.cif,0.20033726,-2.5183901867793685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu(AuSe2)2_group_84_000007_relaxed.cif,-0.0070988387,Cu(AuSe2)2_group_84_000007,2.2857142857142856,0.4517539514526257
CrystalFormer-mp20,formula_CuO4_group_136_000024_relaxed.cif,-0.0020794831,-4.271233984390451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuO4_group_136_000024_relaxed.cif,1.2952404,CuO4_group_136_000024,6.4,0.7999999999999999
CrystalFormer-mp20,formula_CsUO9_group_119_000070_relaxed.cif,0.00095933303,-2.425896395064621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsUO9_group_119_000070_relaxed.cif,-1.1574346,CsUO9_group_119_000070,2.1818181818181817,2.1666136886932703
CrystalFormer-mp20,formula_Eu2TlZn_group_225_001691_relaxed.cif,-0.0007802844,-1.2859899543921928e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu2TlZn_group_225_001691_relaxed.cif,-0.348711,Eu2TlZn_group_225_001691,8.0,0.0
CrystalFormer-mp20,formula_Dy2NpHgTeSe4_group_63_000072_relaxed.cif,0.1743347,-2.677690510302233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2NpHgTeSe4_group_63_000072_relaxed.cif,-1.4379202,Dy2NpHgTeSe4_group_63_000072,2.5555555555555554,1.1653431646335017
CrystalFormer-mp20,formula_DySb2_group_139_000883_relaxed.cif,-0.0013098009,-2.225289266745526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DySb2_group_139_000883_relaxed.cif,-0.18823607,DySb2_group_139_000883,5.333333333333333,0.4714045207910316
CrystalFormer-mp20,formula_Dy2CuNiSn4_group_10_000036_relaxed.cif,0.0005885139,-1.618839450599403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2CuNiSn4_group_10_000036_relaxed.cif,-0.44943586,Dy2CuNiSn4_group_10_000036,2.5,1.5811388300841898
CrystalFormer-mp20,formula_Dy2GaNiO8_group_65_000009_relaxed.cif,0.99997056,-3.693344622261845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2GaNiO8_group_65_000009_relaxed.cif,-2.1028957,Dy2GaNiO8_group_65_000009,1.8333333333333333,1.51840559652405
CrystalFormer-mp20,formula_Ga4Os3_group_229_000116_relaxed.cif,0.0060201883,-3.727065527785264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga4Os3_group_229_000116_relaxed.cif,0.2595044,Ga4Os3_group_229_000116,7.428571428571429,3.958973274443149
CrystalFormer-mp20,formula_FeSiP4_group_124_000006_relaxed.cif,0.0013510697,-3.9083382285151447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSiP4_group_124_000006_relaxed.cif,0.29012385,FeSiP4_group_124_000006,4.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_ErGa17_group_191_000018_relaxed.cif,-0.0010866709,-2.720829645463754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErGa17_group_191_000018_relaxed.cif,0.16839683,ErGa17_group_191_000018,3.3333333333333335,1.6996731711975948
CrystalFormer-mp20,formula_Ga2CuTe4_group_82_000004_relaxed.cif,0.99811494,-0.0420991987285919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga2CuTe4_group_82_000004_relaxed.cif,-0.3467031,Ga2CuTe4_group_82_000004,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_Cu(Ge2Sb)2_group_121_000050_relaxed.cif,0.00613115,-0.988039071773294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu(Ge2Sb)2_group_121_000050_relaxed.cif,0.10676232,Cu(Ge2Sb)2_group_121_000050,3.4285714285714284,1.761261143705422
CrystalFormer-mp20,formula_Er3Al5FeSi_group_44_000033_relaxed.cif,0.00036903843,-3.879653259437196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er3Al5FeSi_group_44_000033_relaxed.cif,-0.39071423,Er3Al5FeSi_group_44_000033,3.2,1.0770329614269007
CrystalFormer-mp20,formula_Dy3Ga8_group_71_000055_relaxed.cif,-0.00059360266,-1.0939949340031994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy3Ga8_group_71_000055_relaxed.cif,-0.5087074,Dy3Ga8_group_71_000055,4.0,1.5954480704349312
CrystalFormer-mp20,formula_FeGe2_group_131_000000_relaxed.cif,-0.0003432557,-3.616213085568951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeGe2_group_131_000000_relaxed.cif,0.4355748,FeGe2_group_131_000000,5.333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Ga12Ni_group_229_000000_relaxed.cif,-0.001977507,-0.8665067565825922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga12Ni_group_229_000000_relaxed.cif,-0.12641092,Ga12Ni_group_229_000000,4.615384615384615,3.3863631850854063
CrystalFormer-mp20,formula_DyYHoEr5Cu2(AgSe7)2_group_8_000007_relaxed.cif,1.0007522,-2.429564450810396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyYHoEr5Cu2(AgSe7)2_group_8_000007_relaxed.cif,-1.6865131,DyYHoEr5Cu2(AgSe7)2_group_8_000007,4.3076923076923075,1.5384615384615388
CrystalFormer-mp20,formula_DySi_group_109_000018_relaxed.cif,-0.00038812682,-6.587621062493202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DySi_group_109_000018_relaxed.cif,0.62284446,DySi_group_109_000018,6.0,0.0
CrystalFormer-mp20,formula_Fe5(OF4)2_group_12_000471_relaxed.cif,1.0007575,-16.567988987383117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe5(OF4)2_group_12_000471_relaxed.cif,-2.2048242,Fe5(OF4)2_group_12_000471,3.066666666666667,1.691810338726603
CrystalFormer-mp20,formula_Cu2As_group_140_000140_relaxed.cif,0.0010266751,-1.284628574263064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu2As_group_140_000140_relaxed.cif,0.008235782,Cu2As_group_140_000140,8.0,0.0
CrystalFormer-mp20,formula_FeB2_group_58_000013_relaxed.cif,-0.0013770387,-2.2818859628640963e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeB2_group_58_000013_relaxed.cif,-0.29978937,FeB2_group_58_000013,8.0,0.0
CrystalFormer-mp20,formula_Ga3CuS4_group_121_000044_relaxed.cif,0.99807405,-1.1559823800350062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga3CuS4_group_121_000044_relaxed.cif,-0.84559345,Ga3CuS4_group_121_000044,3.5,0.5
CrystalFormer-mp20,formula_Ga2Rh_group_63_000573_relaxed.cif,-0.00031841174,-1.577604817844161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga2Rh_group_63_000573_relaxed.cif,-0.5066798,Ga2Rh_group_63_000573,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Dy2CuSi4_group_72_000035_relaxed.cif,0.0002892688,-0.6852422732685267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2CuSi4_group_72_000035_relaxed.cif,-0.5306417,Dy2CuSi4_group_72_000035,4.571428571428571,3.4582052676886295
CrystalFormer-mp20,formula_GaNi9_group_123_000303_relaxed.cif,8.5383654e-05,-4.385225088961348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaNi9_group_123_000303_relaxed.cif,0.76632667,GaNi9_group_123_000303,7.6,1.3564659966250536
CrystalFormer-mp20,formula_GaCu2Ni8O_group_123_000088_relaxed.cif,-0.00024985522,-8.18489190101484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaCu2Ni8O_group_123_000088_relaxed.cif,0.6180408,GaCu2Ni8O_group_123_000088,4.666666666666667,1.7950549357115015
CrystalFormer-mp20,formula_ErAl6_group_166_000222_relaxed.cif,0.00044919923,-3.161469644301375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErAl6_group_166_000222_relaxed.cif,-0.31237873,ErAl6_group_166_000222,6.0,0.0
CrystalFormer-mp20,formula_FeO5_group_58_000028_relaxed.cif,0.9988662,-3.9783320368124655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO5_group_58_000028_relaxed.cif,-0.60172415,FeO5_group_58_000028,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_DyErZn2NiS2_group_107_000082_relaxed.cif,-0.00082112476,-3.525369434117584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyErZn2NiS2_group_107_000082_relaxed.cif,-1.1076638,DyErZn2NiS2_group_107_000082,2.5714285714285716,1.9166296949998196
CrystalFormer-mp20,formula_EuN_group_123_000248_relaxed.cif,-0.00015124679,-4.586755619785245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuN_group_123_000248_relaxed.cif,-0.36960056,EuN_group_123_000248,2.0,0.0
CrystalFormer-mp20,formula_Fe4O3_group_160_000169_relaxed.cif,1.0001581,-0.0048091288261528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe4O3_group_160_000169_relaxed.cif,-1.2727828,Fe4O3_group_160_000169,3.0,0.0
CrystalFormer-mp20,formula_Fe3O10_group_65_000024_relaxed.cif,0.9977205,-8.19993343713789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3O10_group_65_000024_relaxed.cif,-0.8798859,Fe3O10_group_65_000024,1.8461538461538463,1.166596222161777
CrystalFormer-mp20,formula_ErZn2_group_136_000068_relaxed.cif,-0.0015727468,-2.132667386917443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErZn2_group_136_000068_relaxed.cif,-0.08129203,ErZn2_group_136_000068,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_EuFeC3_group_176_000046_relaxed.cif,0.0014692433,-1.7184094475961337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuFeC3_group_176_000046_relaxed.cif,0.25298455,EuFeC3_group_176_000046,5.2,4.1182520563948
CrystalFormer-mp20,formula_Cu3S4_group_42_000002_relaxed.cif,-0.0003382042,-2.975333959797317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3S4_group_42_000002_relaxed.cif,-0.47643062,Cu3S4_group_42_000002,4.0,2.0
CrystalFormer-mp20,formula_FeSb4_group_58_000029_relaxed.cif,0.0010613576,-0.1091290875256069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSb4_group_58_000029_relaxed.cif,-0.11576611,FeSb4_group_58_000029,1.6,1.2
CrystalFormer-mp20,formula_CuGe_group_20_000001_relaxed.cif,0.000100445,-1.847734147822688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuGe_group_20_000001_relaxed.cif,0.11554563,CuGe_group_20_000001,7.0,1.0
CrystalFormer-mp20,formula_DyTeSe_group_26_000011_relaxed.cif,0.09729372,-2.709073121065026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyTeSe_group_26_000011_relaxed.cif,-1.6587206,DyTeSe_group_26_000011,2.0,0.0
CrystalFormer-mp20,formula_Fe2CO6F_group_12_000089_relaxed.cif,0.16630009,-4.022138045556901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2CO6F_group_12_000089_relaxed.cif,-0.82283497,Fe2CO6F_group_12_000089,2.0,1.224744871391589
CrystalFormer-mp20,formula_Cu(PO2)2_group_15_000194_relaxed.cif,0.99734974,-2.782387336340477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu(PO2)2_group_15_000194_relaxed.cif,-1.7442104,Cu(PO2)2_group_15_000194,1.4285714285714286,0.4948716593053936
CrystalFormer-mp20,formula_FeCO6_group_74_000040_relaxed.cif,0.9988922,-14.58222210533619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeCO6_group_74_000040_relaxed.cif,-0.2821131,FeCO6_group_74_000040,2.25,1.0897247358851685
CrystalFormer-mp20,formula_FeCuO6_group_148_000103_relaxed.cif,-0.0020918325,-5.290772223442307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeCuO6_group_148_000103_relaxed.cif,-0.28774428,FeCuO6_group_148_000103,3.0,1.7320508075688772
CrystalFormer-mp20,formula_CuWClO8_group_82_000088_relaxed.cif,0.0047252625,-0.1540412214384939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuWClO8_group_82_000088_relaxed.cif,-1.0897062,CuWClO8_group_82_000088,2.1818181818181817,1.1922615498730909
CrystalFormer-mp20,formula_Eu(InGa)4_group_71_000080_relaxed.cif,-0.0014763139,-0.4920134052407421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu(InGa)4_group_71_000080_relaxed.cif,-0.21046561,Eu(InGa)4_group_71_000080,3.111111111111111,1.0999438818457405
CrystalFormer-mp20,formula_Eu_group_227_000085_relaxed.cif,-0.0028773807,-9.09502435894679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu_group_227_000085_relaxed.cif,-0.15575346,Eu_group_227_000085,6.0,0.0
CrystalFormer-mp20,formula_FeB4_group_70_000047_relaxed.cif,-7.491186e-05,-5.074621943272867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeB4_group_70_000047_relaxed.cif,0.7257613,FeB4_group_70_000047,2.4,0.8000000000000002
CrystalFormer-mp20,formula_DyHoS3_group_26_000003_relaxed.cif,0.9996306,-0.0568874451127776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyHoS3_group_26_000003_relaxed.cif,-2.459735,DyHoS3_group_26_000003,5.6,1.2
CrystalFormer-mp20,formula_CuPb_group_122_000061_relaxed.cif,-0.00064634904,-2.339135650802072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuPb_group_122_000061_relaxed.cif,0.40056285,CuPb_group_122_000061,4.0,0.0
CrystalFormer-mp20,formula_CsTe2_group_66_000003_relaxed.cif,0.99965477,-0.4344252740595239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsTe2_group_66_000003_relaxed.cif,-0.77857745,CsTe2_group_66_000003,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Cu(BiO)2_group_15_000270_relaxed.cif,0.0023831315,-0.5679200557419086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu(BiO)2_group_15_000270_relaxed.cif,-0.8949528,Cu(BiO)2_group_15_000270,4.4,0.7999999999999999
CrystalFormer-mp20,formula_Cu3Si4Ge_group_121_000019_relaxed.cif,0.00021390617,-1.7252534533715111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3Si4Ge_group_121_000019_relaxed.cif,-0.04669489,Cu3Si4Ge_group_121_000019,4.0,0.0
CrystalFormer-mp20,formula_Cu2Si5Ag_group_121_000064_relaxed.cif,0.000573948,-1.6132484211744835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu2Si5Ag_group_121_000064_relaxed.cif,0.07093468,Cu2Si5Ag_group_121_000064,3.5,0.5
CrystalFormer-mp20,formula_Dy3Tm2AlGa8_group_44_000122_relaxed.cif,-0.00097546726,-0.7559044571119562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy3Tm2AlGa8_group_44_000122_relaxed.cif,-0.5888072,Dy3Tm2AlGa8_group_44_000122,4.285714285714286,1.7083229633002
CrystalFormer-mp20,formula_ErAl5_group_191_000211_relaxed.cif,0.00072240084,-0.821965824047288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErAl5_group_191_000211_relaxed.cif,-0.319681,ErAl5_group_191_000211,5.0,3.3166247903554
CrystalFormer-mp20,formula_FeC3_group_74_000145_relaxed.cif,0.00025413185,-3.8464283790849696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeC3_group_74_000145_relaxed.cif,0.3779594,FeC3_group_74_000145,3.0,1.0
CrystalFormer-mp20,formula_GaNiO6_group_148_000000_relaxed.cif,0.0013765842,-4.369662791619051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaNiO6_group_148_000000_relaxed.cif,-0.32974058,GaNiO6_group_148_000000,3.0,1.7320508075688772
CrystalFormer-mp20,formula_DyGa2Ge_group_139_000391_relaxed.cif,-0.00037305802,-2.419332278507314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa2Ge_group_139_000391_relaxed.cif,0.0110678375,DyGa2Ge_group_139_000391,4.0,1.224744871391589
CrystalFormer-mp20,formula_DyZn5Ga_group_107_000027_relaxed.cif,-0.00072455406,-1.085849788413826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyZn5Ga_group_107_000027_relaxed.cif,-0.301186,DyZn5Ga_group_107_000027,4.857142857142857,3.043896536094645
CrystalFormer-mp20,formula_CsS_group_11_000155_relaxed.cif,0.009233613,-0.2241175362517009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsS_group_11_000155_relaxed.cif,-0.49021485,CsS_group_11_000155,4.0,0.0
CrystalFormer-mp20,formula_Dy2AlGe7Rh2_group_187_000184_relaxed.cif,1.6056001e-06,-3.900860078554521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2AlGe7Rh2_group_187_000184_relaxed.cif,-0.55622053,Dy2AlGe7Rh2_group_187_000184,2.6666666666666665,1.0274023338281628
CrystalFormer-mp20,formula_Fe7Co8Ge3_group_187_000201_relaxed.cif,0.0004820563,-4.138334413546303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe7Co8Ge3_group_187_000201_relaxed.cif,0.74418664,Fe7Co8Ge3_group_187_000201,4.777777777777778,1.651785416368723
CrystalFormer-mp20,formula_CuTe2_group_58_000023_relaxed.cif,0.000109523535,-0.0774049925080265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuTe2_group_58_000023_relaxed.cif,-0.1051497,CuTe2_group_58_000023,3.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_Cu3SiGe4_group_121_000012_relaxed.cif,0.0003978014,-1.987842770120101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3SiGe4_group_121_000012_relaxed.cif,0.09261483,Cu3SiGe4_group_121_000012,4.0,0.0
CrystalFormer-mp20,formula_FeO8_group_147_000014_relaxed.cif,0.9995773,1.0320083285406914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO8_group_147_000014_relaxed.cif,-0.41915852,FeO8_group_147_000014,2.0,1.632993161855452
CrystalFormer-mp20,formula_Fe2ReSi2_group_74_000220_relaxed.cif,-0.0013910346,-2.281242431798627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2ReSi2_group_74_000220_relaxed.cif,-0.28818637,Fe2ReSi2_group_74_000220,6.8,1.4696938456699067
CrystalFormer-mp20,formula_ErS4_group_141_000010_relaxed.cif,-0.0014241636,-3.4432664754364986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErS4_group_141_000010_relaxed.cif,-1.2993146,ErS4_group_141_000010,2.4,2.8000000000000003
CrystalFormer-mp20,formula_CuWCl6_group_148_000067_relaxed.cif,0.9997356,-1.962657623868166e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuWCl6_group_148_000067_relaxed.cif,-1.0825284,CuWCl6_group_148_000067,3.0,1.7320508075688772
CrystalFormer-mp20,formula_GaCuSiS4_group_82_000034_relaxed.cif,1.0000603,-0.1457672383173175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaCuSiS4_group_82_000034_relaxed.cif,-0.9089185,GaCuSiS4_group_82_000034,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_Eu2Ga2Cu2O5_group_8_000065_relaxed.cif,-0.002025839,-0.766837986440037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu2Ga2Cu2O5_group_8_000065_relaxed.cif,-1.8970532,Eu2Ga2Cu2O5_group_8_000065,2.0,0.6030226891555273
CrystalFormer-mp20,formula_CuGeP2_group_122_000018_relaxed.cif,-0.00021424517,-0.3013439179626592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuGeP2_group_122_000018_relaxed.cif,-0.021274626,CuGeP2_group_122_000018,4.0,0.0
CrystalFormer-mp20,formula_EuSe3_group_176_000005_relaxed.cif,0.00014413148,-3.8195743044368338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuSe3_group_176_000005_relaxed.cif,-0.80687463,EuSe3_group_176_000005,4.5,0.8660254037844386
CrystalFormer-mp20,formula_Ga7Cu_group_121_000006_relaxed.cif,-0.000831943,-0.9494660600646896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga7Cu_group_121_000006_relaxed.cif,-0.027594224,Ga7Cu_group_121_000006,7.5,0.5
CrystalFormer-mp20,formula_CsS2_group_180_000005_relaxed.cif,1.00034,-4.293017012505651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsS2_group_180_000005_relaxed.cif,-1.051306,CsS2_group_180_000005,2.0,1.4142135623730951
CrystalFormer-mp20,formula_EuS4_group_141_000062_relaxed.cif,5.351007e-05,-14.578069748951572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuS4_group_141_000062_relaxed.cif,-1.6247115,EuS4_group_141_000062,2.4,0.8
CrystalFormer-mp20,formula_CuS3_group_13_000036_relaxed.cif,0.004360337,-5.259568896258812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuS3_group_13_000036_relaxed.cif,-0.51336837,CuS3_group_13_000036,3.0,2.1213203435596424
CrystalFormer-mp20,formula_Dy3FeNiSn4_group_10_000038_relaxed.cif,5.5633485e-05,-1.0877060051862308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy3FeNiSn4_group_10_000038_relaxed.cif,-0.5212008,Dy3FeNiSn4_group_10_000038,3.3333333333333335,1.7638342073763937
CrystalFormer-mp20,formula_F2_group_1_000132_relaxed.cif,1.0013005,-22.92693231787972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_F2_group_1_000132_relaxed.cif,0.3252186,F2_group_1_000132,2.0,0.0
CrystalFormer-mp20,formula_ErGa7_group_191_000138_relaxed.cif,-0.00077304244,-2.3492700050996524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErGa7_group_191_000138_relaxed.cif,-0.2450918,ErGa7_group_191_000138,6.5,2.5
CrystalFormer-mp20,formula_GaCuGeSe4_group_82_000015_relaxed.cif,1.0015668,-0.0241532211144008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaCuGeSe4_group_82_000015_relaxed.cif,-0.41260904,GaCuGeSe4_group_82_000015,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_CsTaO3_group_11_000184_relaxed.cif,1.0008368,-1.2086325966418094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsTaO3_group_11_000184_relaxed.cif,-2.819135,CsTaO3_group_11_000184,2.8,2.6381811916545836
CrystalFormer-mp20,formula_CuSe6_group_162_000008_relaxed.cif,1.0019907,-3.95577077170912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSe6_group_162_000008_relaxed.cif,-0.251826,CuSe6_group_162_000008,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_FeSn_group_10_000032_relaxed.cif,-0.00021373853,-4.8259465239200905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSn_group_10_000032_relaxed.cif,0.32053134,FeSn_group_10_000032,5.333333333333333,0.9428090415820634
CrystalFormer-mp20,formula_DyGe_group_109_000008_relaxed.cif,-0.00075213984,-2.4879834256794138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGe_group_109_000008_relaxed.cif,-0.88446546,DyGe_group_109_000008,6.0,0.0
CrystalFormer-mp20,formula_DyCo4_group_8_000024_relaxed.cif,-0.0016299933,-3.276590933842624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyCo4_group_8_000024_relaxed.cif,0.31439063,DyCo4_group_8_000024,4.0,4.0
CrystalFormer-mp20,formula_Cu3(Sn2Ge)2_group_121_000080_relaxed.cif,0.0010029078,-1.058992058502101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3(Sn2Ge)2_group_121_000080_relaxed.cif,0.08222948,Cu3(Sn2Ge)2_group_121_000080,4.0,0.816496580927726
CrystalFormer-mp20,formula_Cu3S8_group_111_000000_relaxed.cif,1.0003948,-1.811660176818342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3S8_group_111_000000_relaxed.cif,-0.5325464,Cu3S8_group_111_000000,1.8181818181818181,1.3360853142453697
CrystalFormer-mp20,formula_GaCuS2_group_122_000003_relaxed.cif,1.0013181,-0.1052488162143749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaCuS2_group_122_000003_relaxed.cif,-0.8260393,GaCuS2_group_122_000003,4.0,0.0
CrystalFormer-mp20,formula_CuNiTe6_group_148_000078_relaxed.cif,0.0028589182,-1.2718058659337634e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuNiTe6_group_148_000078_relaxed.cif,-0.225872,CuNiTe6_group_148_000078,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Ga2O_group_15_000137_relaxed.cif,0.00030188635,-0.8778952391566514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga2O_group_15_000137_relaxed.cif,-0.980603,Ga2O_group_15_000137,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_CuSb2S_group_2_000024_relaxed.cif,0.99958086,-6.650328536645955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSb2S_group_2_000024_relaxed.cif,-0.32539558,CuSb2S_group_2_000024,2.5,0.5
CrystalFormer-mp20,formula_CuO2_group_102_000003_relaxed.cif,-0.0030535012,-4.097157075052835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuO2_group_102_000003_relaxed.cif,-0.29013067,CuO2_group_102_000003,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_FeGe4_group_124_000003_relaxed.cif,-0.0013298467,-4.403990163910664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeGe4_group_124_000003_relaxed.cif,-0.0013471395,FeGe4_group_124_000003,4.8,1.6
CrystalFormer-mp20,formula_EuS2_group_74_000056_relaxed.cif,-0.0009775572,-8.773319135985986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuS2_group_74_000056_relaxed.cif,-1.5317203,EuS2_group_74_000056,4.0,0.0
CrystalFormer-mp20,formula_Dy6CoRu_group_148_000140_relaxed.cif,-0.00037555024,-0.701545997399073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy6CoRu_group_148_000140_relaxed.cif,-0.21934429,Dy6CoRu_group_148_000140,3.0,1.7320508075688772
CrystalFormer-mp20,formula_FeTe_group_31_000024_relaxed.cif,-0.00028672442,-0.1422431319551489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeTe_group_31_000024_relaxed.cif,0.33546638,FeTe_group_31_000024,4.0,0.0
CrystalFormer-mp20,formula_GaS_group_9_000058_relaxed.cif,0.0026202872,-6.520459921822068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaS_group_9_000058_relaxed.cif,-0.40260136,GaS_group_9_000058,5.0,0.0
CrystalFormer-mp20,formula_Ga6Pd_group_229_000001_relaxed.cif,0.00063148513,-2.7828945292291416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga6Pd_group_229_000001_relaxed.cif,-0.08888689,Ga6Pd_group_229_000001,6.857142857142857,6.998542122237651
CrystalFormer-mp20,formula_ErInS_group_11_000165_relaxed.cif,0.99505925,-1.0250695531789162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErInS_group_11_000165_relaxed.cif,-1.3659523,ErInS_group_11_000165,2.6666666666666665,1.247219128924647
CrystalFormer-mp20,formula_FeBP3_group_163_000009_relaxed.cif,1.0004472,-2.07144926417514e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeBP3_group_163_000009_relaxed.cif,-0.39337116,FeBP3_group_163_000009,2.0,2.0
CrystalFormer-mp20,formula_Dy2Si5_group_38_000303_relaxed.cif,-6.425008e-05,-1.1630691604858343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2Si5_group_38_000303_relaxed.cif,-0.012776434,Dy2Si5_group_38_000303,8.571428571428571,1.6781914463529615
CrystalFormer-mp20,formula_DyAl4Ga5_group_44_000106_relaxed.cif,-0.00046960264,-0.6508527165644746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyAl4Ga5_group_44_000106_relaxed.cif,-0.27579156,DyAl4Ga5_group_44_000106,6.0,2.5298221281347035
CrystalFormer-mp20,formula_CuNi2Ge_group_20_000004_relaxed.cif,0.00011481717,-1.4624910623206049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuNi2Ge_group_20_000004_relaxed.cif,-0.1885471,CuNi2Ge_group_20_000004,10.0,0.0
CrystalFormer-mp20,formula_GaHg2Se_group_31_000053_relaxed.cif,-0.000110358,-0.4515048947322284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaHg2Se_group_31_000053_relaxed.cif,-0.3155704,GaHg2Se_group_31_000053,2.5,0.8660254037844386
CrystalFormer-mp20,formula_Dy2Fe7_group_71_000134_relaxed.cif,-0.0012896322,-4.146943906552785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2Fe7_group_71_000134_relaxed.cif,0.6428629,Dy2Fe7_group_71_000134,4.444444444444445,0.49690399499995325
CrystalFormer-mp20,formula_Dy2MnSi2_group_72_000051_relaxed.cif,-0.00019010156,-1.959411883882971e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2MnSi2_group_72_000051_relaxed.cif,-0.6576748,Dy2MnSi2_group_72_000051,4.8,2.7129319932501077
CrystalFormer-mp20,formula_DyAl3_group_191_000251_relaxed.cif,0.00083396584,-2.923111188281848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyAl3_group_191_000251_relaxed.cif,-0.4165422,DyAl3_group_191_000251,5.75,4.763139720814412
CrystalFormer-mp20,formula_DyV4Co3_group_204_000086_relaxed.cif,-0.0013558641,-2.220218256386304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyV4Co3_group_204_000086_relaxed.cif,0.13594335,DyV4Co3_group_204_000086,8.0,0.0
CrystalFormer-mp20,formula_Eu2Al3SnRh_group_187_000168_relaxed.cif,0.0004440993,-1.3291972485130108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu2Al3SnRh_group_187_000168_relaxed.cif,-0.50048506,Eu2Al3SnRh_group_187_000168,5.714285714285714,1.749635530559413
CrystalFormer-mp20,formula_Fe5(SiMo)2_group_65_000008_relaxed.cif,0.00035606325,-4.968523657457334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe5(SiMo)2_group_65_000008_relaxed.cif,0.4683914,Fe5(SiMo)2_group_65_000008,6.444444444444445,1.7069212773041353
CrystalFormer-mp20,formula_Cu5(PO9)2_group_2_000076_relaxed.cif,-0.000887502,2.8600535465715708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu5(PO9)2_group_2_000076_relaxed.cif,-1.1968653,Cu5(PO9)2_group_2_000076,2.0,1.3564659966250536
CrystalFormer-mp20,formula_Cu2Si5_group_121_000053_relaxed.cif,0.00023505092,-2.428579006577993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu2Si5_group_121_000053_relaxed.cif,0.31315234,Cu2Si5_group_121_000053,10.285714285714286,0.6998542122237651
CrystalFormer-mp20,formula_Cu2PbSeS_group_31_000044_relaxed.cif,0.9997382,-0.1324331031507833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu2PbSeS_group_31_000044_relaxed.cif,-0.46042323,Cu2PbSeS_group_31_000044,2.6,0.48989794855663565
CrystalFormer-mp20,formula_CuSbS_group_31_000025_relaxed.cif,0.006833963,-2.828160127801987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSbS_group_31_000025_relaxed.cif,-0.3870148,CuSbS_group_31_000025,2.3333333333333335,0.9428090415820634
CrystalFormer-mp20,formula_Fe(NO)2_group_102_000012_relaxed.cif,0.9998841,-3.266237286029377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe(NO)2_group_102_000012_relaxed.cif,-0.12186815,Fe(NO)2_group_102_000012,1.6,1.2
CrystalFormer-mp20,formula_EuS3_group_166_000027_relaxed.cif,-0.0008928254,-1.8900880607286173e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuS3_group_166_000027_relaxed.cif,-1.210089,EuS3_group_166_000027,6.75,1.299038105676658
CrystalFormer-mp20,formula_CuAgO4_group_14_000346_relaxed.cif,0.000197649,-4.2710825291636363e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuAgO4_group_14_000346_relaxed.cif,-0.44400856,CuAgO4_group_14_000346,2.0,1.4142135623730951
CrystalFormer-mp20,formula_CsTiFeF5_group_74_000187_relaxed.cif,0.0060164556,-3.856242665257357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsTiFeF5_group_74_000187_relaxed.cif,-3.085382,CsTiFeF5_group_74_000187,3.25,1.713913650100261
CrystalFormer-mp20,formula_Er(ZnIn2)2_group_139_000885_relaxed.cif,9.994954e-05,-0.9966762645094968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er(ZnIn2)2_group_139_000885_relaxed.cif,-0.19459955,Er(ZnIn2)2_group_139_000885,2.2857142857142856,2.373321103690878
CrystalFormer-mp20,formula_Cu2Se_group_31_000027_relaxed.cif,0.99936783,4.265241975408752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu2Se_group_31_000027_relaxed.cif,-0.33103797,Cu2Se_group_31_000027,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Ga3W2_group_193_000140_relaxed.cif,0.0017707385,-1.3098696001998729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga3W2_group_193_000140_relaxed.cif,0.28526786,Ga3W2_group_193_000140,6.8,0.9797958971132713
CrystalFormer-mp20,formula_EuSe2_group_43_000023_relaxed.cif,1.0066632,-0.9615648137357944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuSe2_group_43_000023_relaxed.cif,-1.7027562,EuSe2_group_43_000023,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Dy6Tm6FeOs_group_148_000233_relaxed.cif,-0.0005896166,-1.2104146962308235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy6Tm6FeOs_group_148_000233_relaxed.cif,-0.074926116,Dy6Tm6FeOs_group_148_000233,3.4285714285714284,2.1285234893930487
CrystalFormer-mp20,formula_Cu2Si_group_84_000014_relaxed.cif,-0.00026731193,-1.083464648460574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu2Si_group_84_000014_relaxed.cif,-0.07062477,Cu2Si_group_84_000014,5.333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_DyGa15_group_191_000218_relaxed.cif,-0.0010325871,-2.035278617771315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa15_group_191_000218_relaxed.cif,-0.15228617,DyGa15_group_191_000218,5.75,3.766629793329841
CrystalFormer-mp20,formula_Cu6As_group_107_000070_relaxed.cif,-8.126721e-05,-2.049175894760888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu6As_group_107_000070_relaxed.cif,0.03391251,Cu6As_group_107_000070,10.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_DyGa11_group_191_000222_relaxed.cif,-0.001326561,-2.060606310179615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa11_group_191_000222_relaxed.cif,-0.08797543,DyGa11_group_191_000222,6.0,2.8284271247461903
CrystalFormer-mp20,formula_Fe3Co4Ni_group_47_000021_relaxed.cif,-0.0006451532,-6.874108320638828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3Co4Ni_group_47_000021_relaxed.cif,0.4853826,Fe3Co4Ni_group_47_000021,8.0,2.958039891549808
CrystalFormer-mp20,formula_Fe2P3_group_163_000001_relaxed.cif,0.000724636,-3.318900527615267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2P3_group_163_000001_relaxed.cif,-0.4849415,Fe2P3_group_163_000001,4.2,0.9797958971132711
CrystalFormer-mp20,formula_DyZn2S_group_107_000033_relaxed.cif,-0.0011021271,-2.428531807172231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyZn2S_group_107_000033_relaxed.cif,-1.2599279,DyZn2S_group_107_000033,4.0,0.0
CrystalFormer-mp20,formula_ErCu3Se2_group_8_000240_relaxed.cif,1.0033128,-2.294261838467888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErCu3Se2_group_8_000240_relaxed.cif,-0.86421263,ErCu3Se2_group_8_000240,4.666666666666667,2.1343747458109497
CrystalFormer-mp20,formula_FeW2_group_136_000020_relaxed.cif,0.0002870001,-3.4461473360099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeW2_group_136_000020_relaxed.cif,1.2414039,FeW2_group_136_000020,4.0,1.4142135623730951
CrystalFormer-mp20,formula_DyB4_group_86_000006_relaxed.cif,-0.00041092187,-5.380660372950355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyB4_group_86_000006_relaxed.cif,-0.49181488,DyB4_group_86_000006,3.2,2.4
CrystalFormer-mp20,formula_Ga6CuSi_group_121_000022_relaxed.cif,0.001476679,-1.467720895838205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga6CuSi_group_121_000022_relaxed.cif,0.008415535,Ga6CuSi_group_121_000022,4.0,1.4142135623730951
CrystalFormer-mp20,formula_CuMoO6_group_148_000108_relaxed.cif,-0.0032946467,-8.827544861857076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuMoO6_group_148_000108_relaxed.cif,-1.1672533,CuMoO6_group_148_000108,3.0,1.7320508075688772
CrystalFormer-mp20,formula_ErS_group_11_000009_relaxed.cif,-0.0027939454,5.5422872603094266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErS_group_11_000009_relaxed.cif,-2.2238705,ErS_group_11_000009,6.0,0.0
CrystalFormer-mp20,formula_GaNi8_group_123_000118_relaxed.cif,0.00021599978,-2.528263591736297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaNi8_group_123_000118_relaxed.cif,0.27145633,GaNi8_group_123_000118,9.11111111111111,2.469567863432541
CrystalFormer-mp20,formula_CuSiP2_group_122_000013_relaxed.cif,0.996771,-0.70839589460632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSiP2_group_122_000013_relaxed.cif,-0.04309182,CuSiP2_group_122_000013,4.0,0.0
CrystalFormer-mp20,formula_Cu(BiO3)2_group_147_000011_relaxed.cif,0.0005377792,-3.8040730177962834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu(BiO3)2_group_147_000011_relaxed.cif,-0.94755375,Cu(BiO3)2_group_147_000011,3.111111111111111,3.6951753662924203
CrystalFormer-mp20,formula_CuO6_group_102_000011_relaxed.cif,-0.0007023737,-5.451947773258602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuO6_group_102_000011_relaxed.cif,-0.3926559,CuO6_group_102_000011,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_EuSe4_group_141_000045_relaxed.cif,-0.002148211,-4.010940581348586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuSe4_group_141_000045_relaxed.cif,-0.8725015,EuSe4_group_141_000045,2.4,0.8
CrystalFormer-mp20,formula_Dy_group_62_000324_relaxed.cif,-0.00058812276,-1.3672717282228002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy_group_62_000324_relaxed.cif,0.05669494,Dy_group_62_000324,8.0,0.0
CrystalFormer-mp20,formula_Eu6Ru_group_148_000127_relaxed.cif,-0.0024184547,-1.0206713866648813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu6Ru_group_148_000127_relaxed.cif,-0.108159944,Eu6Ru_group_148_000127,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_CuSbO_group_129_000255_relaxed.cif,0.004008893,-9.823860232305556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSbO_group_129_000255_relaxed.cif,-0.50828886,CuSbO_group_129_000255,4.0,0.0
CrystalFormer-mp20,formula_DyHoTmMn14O17_group_6_000002_relaxed.cif,0.00083069503,-2.109452522910385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyHoTmMn14O17_group_6_000002_relaxed.cif,-2.12247,DyHoTmMn14O17_group_6_000002,3.088235294117647,1.1972430845322128
CrystalFormer-mp20,formula_Ga2CuSn4Ge_group_121_000069_relaxed.cif,0.0012016557,-0.8436733465719696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga2CuSn4Ge_group_121_000069_relaxed.cif,-0.019122243,Ga2CuSn4Ge_group_121_000069,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Fe2Co3_group_51_000035_relaxed.cif,-0.0013179444,-2.604423374818066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2Co3_group_51_000035_relaxed.cif,0.5898961,Fe2Co3_group_51_000035,6.0,2.756809750418044
CrystalFormer-mp20,formula_DyCu2_group_107_000040_relaxed.cif,-0.00015172362,-2.962463672327303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyCu2_group_107_000040_relaxed.cif,-0.14530796,DyCu2_group_107_000040,4.0,0.0
CrystalFormer-mp20,formula_FeGe2Mo17_group_10_000070_relaxed.cif,-0.000751853,-2.8935106969766204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeGe2Mo17_group_10_000070_relaxed.cif,0.041811153,FeGe2Mo17_group_10_000070,4.2,2.580697580112788
CrystalFormer-mp20,formula_EuO5_group_139_000275_relaxed.cif,-0.0054193586,-9.305715065252118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuO5_group_139_000275_relaxed.cif,-1.3703542,EuO5_group_139_000275,2.0,1.4142135623730951
CrystalFormer-mp20,formula_FeO6_group_148_000009_relaxed.cif,0.9976169,-0.3354683245627007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO6_group_148_000009_relaxed.cif,-0.6347383,FeO6_group_148_000009,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_Eu4CuSi2_group_72_000031_relaxed.cif,-0.0007897392,-3.730407460379024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu4CuSi2_group_72_000031_relaxed.cif,-0.3825313,Eu4CuSi2_group_72_000031,5.714285714285714,1.4846149779161806
CrystalFormer-mp20,formula_ErAl4_group_139_000134_relaxed.cif,0.00023175031,-4.333231622046342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErAl4_group_139_000134_relaxed.cif,-0.38031113,ErAl4_group_139_000134,4.8,1.6
CrystalFormer-mp20,formula_Fe2SnAs4_group_82_000030_relaxed.cif,0.00061107427,-0.0293180542349786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2SnAs4_group_82_000030_relaxed.cif,0.024573833,Fe2SnAs4_group_82_000030,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_DyZn11_group_107_000014_relaxed.cif,-0.0011624917,-1.4905402233662404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyZn11_group_107_000014_relaxed.cif,-0.1765598,DyZn11_group_107_000014,6.0,2.273030282830976
CrystalFormer-mp20,formula_CsYUCd3HgTePbSe3I2O_group_12_000899_relaxed.cif,0.35392046,-2.551952918201382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsYUCd3HgTePbSe3I2O_group_12_000899_relaxed.cif,-1.2073647,CsYUCd3HgTePbSe3I2O_group_12_000899,2.533333333333333,1.3597385369580761
CrystalFormer-mp20,formula_Fe(SiO2)2_group_15_000117_relaxed.cif,1.0009866,-0.2433722733667981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe(SiO2)2_group_15_000117_relaxed.cif,-2.456126,Fe(SiO2)2_group_15_000117,2.2857142857142856,1.0301575072754257
CrystalFormer-mp20,formula_FeO2F_group_15_000318_relaxed.cif,1.0021608,1.7026045238599854e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO2F_group_15_000318_relaxed.cif,-1.5275165,FeO2F_group_15_000318,2.5,2.0615528128088303
CrystalFormer-mp20,formula_Fe15(SiC2)2_group_12_000382_relaxed.cif,0.0011675172,-3.332752238300661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe15(SiC2)2_group_12_000382_relaxed.cif,0.09099415,Fe15(SiC2)2_group_12_000382,4.0,2.138089935299395
CrystalFormer-mp20,formula_CuSi2_group_72_000022_relaxed.cif,-0.0007209629,-0.5354371964003904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSi2_group_72_000022_relaxed.cif,0.2166794,CuSi2_group_72_000022,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_CsUO5_group_119_000040_relaxed.cif,-0.00026961416,-3.380539085352948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsUO5_group_119_000040_relaxed.cif,-1.368653,CsUO5_group_119_000040,2.857142857142857,2.4743582965269675
CrystalFormer-mp20,formula_Ga11Cu(SiTe8)2_group_5_000087_relaxed.cif,0.08203416,-1.17066227638459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga11Cu(SiTe8)2_group_5_000087_relaxed.cif,-0.3712688,Ga11Cu(SiTe8)2_group_5_000087,2.8666666666666667,1.1175369742826808
CrystalFormer-mp20,formula_FeO2_group_136_000102_relaxed.cif,-0.0025284663,-1.0256671246895093e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO2_group_136_000102_relaxed.cif,-1.4351902,FeO2_group_136_000102,4.0,1.4142135623730951
CrystalFormer-mp20,formula_DyHoS4_group_6_000061_relaxed.cif,1.0003046,-1.53241070529233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyHoS4_group_6_000061_relaxed.cif,-1.9949229,DyHoS4_group_6_000061,3.6666666666666665,2.2852182001336816
CrystalFormer-mp20,formula_Gd(AlZn4)2_group_107_000073_relaxed.cif,-0.00041401386,-1.5077168963420775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Gd(AlZn4)2_group_107_000073_relaxed.cif,-0.18785094,Gd(AlZn4)2_group_107_000073,7.2727272727272725,3.6204195912254327
CrystalFormer-mp20,formula_FeO_group_62_000368_relaxed.cif,-0.0020689033,-0.1536066150739565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO_group_62_000368_relaxed.cif,-1.5443524,FeO_group_62_000368,4.0,0.0
CrystalFormer-mp20,formula_CuMoO3_group_7_000053_relaxed.cif,-0.0011947714,-0.3278115359537415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuMoO3_group_7_000053_relaxed.cif,-1.5302229,CuMoO3_group_7_000053,2.6,0.48989794855663565
CrystalFormer-mp20,formula_Dy3AlGa10_group_44_000025_relaxed.cif,-0.0008250214,-2.803467610582984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy3AlGa10_group_44_000025_relaxed.cif,-0.4399307,Dy3AlGa10_group_44_000025,4.857142857142857,2.6687916703242007
CrystalFormer-mp20,formula_Fe3Ge_group_216_000311_relaxed.cif,-0.0005432144,-2.0174742737640043e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3Ge_group_216_000311_relaxed.cif,-0.05307871,Fe3Ge_group_216_000311,8.0,0.0
CrystalFormer-mp20,formula_DyNi7O4_group_191_000191_relaxed.cif,-0.0008460209,-3.277091355775586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyNi7O4_group_191_000191_relaxed.cif,-0.06668451,DyNi7O4_group_191_000191,5.0,6.324555320336759
CrystalFormer-mp20,formula_GaCuTe2_group_121_000052_relaxed.cif,0.0043267533,9.455953678588549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaCuTe2_group_121_000052_relaxed.cif,-0.37694818,GaCuTe2_group_121_000052,4.0,0.0
CrystalFormer-mp20,formula_DyAl_group_139_000177_relaxed.cif,-0.00068097934,-3.984580286487721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyAl_group_139_000177_relaxed.cif,0.9868263,DyAl_group_139_000177,6.0,0.0
CrystalFormer-mp20,formula_DyEr3SeO2_group_41_000003_relaxed.cif,0.0028870776,-1.6775363380478852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyEr3SeO2_group_41_000003_relaxed.cif,-2.0290534,DyEr3SeO2_group_41_000003,2.857142857142857,1.2453996981544782
CrystalFormer-mp20,formula_CuAgOF4_group_74_000223_relaxed.cif,0.0002313964,-0.8209510091962919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuAgOF4_group_74_000223_relaxed.cif,-1.175843,CuAgOF4_group_74_000223,1.7142857142857142,1.0301575072754257
CrystalFormer-mp20,formula_CuSiNi_group_129_000244_relaxed.cif,-0.0003766939,-1.78743986022393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSiNi_group_129_000244_relaxed.cif,-0.27268913,CuSiNi_group_129_000244,4.666666666666667,2.8674417556808756
CrystalFormer-mp20,formula_CuSi4_group_97_000006_relaxed.cif,-0.00018884614,-0.2743532519386143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSi4_group_97_000006_relaxed.cif,0.2899591,CuSi4_group_97_000006,8.8,0.4
CrystalFormer-mp20,formula_FeSi2B2Mo_group_187_000044_relaxed.cif,0.00032122806,-2.229103774328808e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSi2B2Mo_group_187_000044_relaxed.cif,-0.45076576,FeSi2B2Mo_group_187_000044,3.6666666666666665,2.560381915956203
CrystalFormer-mp20,formula_ErGa4_group_191_000221_relaxed.cif,-0.0010713339,-2.7207344094830783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErGa4_group_191_000221_relaxed.cif,0.32396647,ErGa4_group_191_000221,3.6,1.2000000000000002
CrystalFormer-mp20,formula_Fe3CoO6_group_163_000013_relaxed.cif,0.99911857,-1.247433803583391e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3CoO6_group_163_000013_relaxed.cif,-1.6145203,Fe3CoO6_group_163_000013,4.8,0.9797958971132713
CrystalFormer-mp20,formula_Cu3SnAs4_group_121_000028_relaxed.cif,0.001345206,-1.0858771400542413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3SnAs4_group_121_000028_relaxed.cif,0.030857787,Cu3SnAs4_group_121_000028,3.5,0.5
CrystalFormer-mp20,formula_CuSF_group_129_000068_relaxed.cif,-0.0027186647,-3.696951381538589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSF_group_129_000068_relaxed.cif,-0.85079277,CuSF_group_129_000068,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Er_group_62_000647_relaxed.cif,-0.0009641312,-1.2340987618518535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er_group_62_000647_relaxed.cif,-0.02209358,Er_group_62_000647,10.0,0.0
CrystalFormer-mp20,formula_Ga3(B2O3)2_group_155_000014_relaxed.cif,0.006598428,-3.434738728846151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga3(B2O3)2_group_155_000014_relaxed.cif,-1.6667688,Ga3(B2O3)2_group_155_000014,2.769230769230769,0.7994080650317895
CrystalFormer-mp20,formula_Ga4Cu3Si_group_121_000027_relaxed.cif,0.0005622059,-2.087125534406072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga4Cu3Si_group_121_000027_relaxed.cif,0.16313052,Ga4Cu3Si_group_121_000027,4.0,1.4142135623730951
CrystalFormer-mp20,formula_DyGa5Ni2_group_44_000123_relaxed.cif,-0.0017548539,-2.347769711947388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa5Ni2_group_44_000123_relaxed.cif,-0.44688758,DyGa5Ni2_group_44_000123,4.5,1.118033988749895
CrystalFormer-mp20,formula_Ga_group_194_000032_relaxed.cif,-0.001166895,-7.294909408690567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga_group_194_000032_relaxed.cif,0.12800768,Ga_group_194_000032,12.0,0.0
CrystalFormer-mp20,formula_CuO3F_group_46_000007_relaxed.cif,0.001324378,-0.1212078421018511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuO3F_group_46_000007_relaxed.cif,-0.7990899,CuO3F_group_46_000007,2.0,1.0954451150103321
CrystalFormer-mp20,formula_Dy3Mg3Pd_group_189_000034_relaxed.cif,-0.0003285557,-0.6624576395216701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy3Mg3Pd_group_189_000034_relaxed.cif,-0.35477263,Dy3Mg3Pd_group_189_000034,3.4285714285714284,2.664965443739661
CrystalFormer-mp20,formula_Fe(CoB)2_group_58_000018_relaxed.cif,-0.0013124458,-5.362361748060775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe(CoB)2_group_58_000018_relaxed.cif,-0.06417158,Fe(CoB)2_group_58_000018,2.4,1.3564659966250538
CrystalFormer-mp20,formula_CuAg2SnTe4_group_121_000029_relaxed.cif,0.001046069,-0.0328588034153926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuAg2SnTe4_group_121_000029_relaxed.cif,-0.24286193,CuAg2SnTe4_group_121_000029,4.0,0.0
CrystalFormer-mp20,formula_DyZn6_group_107_000031_relaxed.cif,-0.0009934902,-2.6390179545509715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyZn6_group_107_000031_relaxed.cif,-0.22283879,DyZn6_group_107_000031,4.857142857142857,2.641891715558133
CrystalFormer-mp20,formula_Fe3CuO12_group_148_000017_relaxed.cif,-0.00023343414,-2.0437383372370665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3CuO12_group_148_000017_relaxed.cif,-0.7497698,Fe3CuO12_group_148_000017,2.25,2.165063509461097
CrystalFormer-mp20,formula_FeTe6_group_193_000192_relaxed.cif,0.00053504854,-3.570868204831319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeTe6_group_193_000192_relaxed.cif,-0.21678747,FeTe6_group_193_000192,3.4285714285714284,1.0497813183356477
CrystalFormer-mp20,formula_ErZn2InSnGe_group_186_000139_relaxed.cif,0.0003087446,-2.702705975087048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErZn2InSnGe_group_186_000139_relaxed.cif,-0.25664473,ErZn2InSnGe_group_186_000139,4.166666666666667,1.674979270186815
CrystalFormer-mp20,formula_FeCuS4_group_82_000043_relaxed.cif,0.0027815327,-0.2369468985137252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeCuS4_group_82_000043_relaxed.cif,-0.58851045,FeCuS4_group_82_000043,3.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_CuS_group_31_000018_relaxed.cif,-0.00083480775,-0.1202521631225179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuS_group_31_000018_relaxed.cif,-0.39993674,CuS_group_31_000018,4.0,0.0
CrystalFormer-mp20,formula_DyO2_group_59_000046_relaxed.cif,4.5266002e-05,-1.9256120175119417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyO2_group_59_000046_relaxed.cif,-2.996663,DyO2_group_59_000046,6.666666666666667,1.8856180831641267
CrystalFormer-mp20,formula_Fe6Co3Ni_group_47_000015_relaxed.cif,-0.0008602515,-3.620733349935701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe6Co3Ni_group_47_000015_relaxed.cif,0.31984776,Fe6Co3Ni_group_47_000015,5.6,1.1135528725660042
CrystalFormer-mp20,formula_Fe3Si2B7Mo7W12_group_183_000001_relaxed.cif,-0.00022634119,-6.150920904097759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3Si2B7Mo7W12_group_183_000001_relaxed.cif,-0.1701225,Fe3Si2B7Mo7W12_group_183_000001,2.903225806451613,1.889783034306685
CrystalFormer-mp20,formula_EuSeN3_group_4_000060_relaxed.cif,0.99746716,-0.4898630721615217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuSeN3_group_4_000060_relaxed.cif,-0.74555373,EuSeN3_group_4_000060,2.0,0.8944271909999159
CrystalFormer-mp20,formula_ErZn4S5Cl_group_186_000079_relaxed.cif,0.95903444,-2.899723859786756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErZn4S5Cl_group_186_000079_relaxed.cif,-1.1503038,ErZn4S5Cl_group_186_000079,3.090909090909091,1.8317674254190803
CrystalFormer-mp20,formula_FeF5_group_74_000209_relaxed.cif,1.0028334,-3.2006419250220843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeF5_group_74_000209_relaxed.cif,-1.5730294,FeF5_group_74_000209,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Er3OsO3_group_148_000098_relaxed.cif,0.0006926507,-2.971987521056693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er3OsO3_group_148_000098_relaxed.cif,-2.4304602,Er3OsO3_group_148_000098,4.714285714285714,0.6998542122237651
CrystalFormer-mp20,formula_Gd(DyGa4)2_group_71_000308_relaxed.cif,-0.0011313111,-2.957790133554335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Gd(DyGa4)2_group_71_000308_relaxed.cif,-0.17581733,Gd(DyGa4)2_group_71_000308,3.272727272727273,2.2998382983042758
CrystalFormer-mp20,formula_FeO3_group_11_000035_relaxed.cif,0.99939,-2.8318047661057174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO3_group_11_000035_relaxed.cif,-0.911476,FeO3_group_11_000035,1.5,0.5
CrystalFormer-mp20,formula_DyGa7_group_191_000008_relaxed.cif,-0.00083225593,-2.317663560185768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyGa7_group_191_000008_relaxed.cif,-0.26911917,DyGa7_group_191_000008,6.5,2.5
CrystalFormer-mp20,formula_Cu_group_129_000004_relaxed.cif,6.058812e-05,-4.091024187605355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu_group_129_000004_relaxed.cif,1.2327586,Cu_group_129_000004,6.0,0.0
CrystalFormer-mp20,formula_Dy2FeC_group_63_000553_relaxed.cif,-0.00095737725,-4.656283303963826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2FeC_group_63_000553_relaxed.cif,0.15057892,Dy2FeC_group_63_000553,4.5,1.5
CrystalFormer-mp20,formula_Ga8CuSe4_group_111_000007_relaxed.cif,0.0040554143,-1.938629359603813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga8CuSe4_group_111_000007_relaxed.cif,-0.44057083,Ga8CuSe4_group_111_000007,4.153846153846154,0.9483713850721501
CrystalFormer-mp20,formula_CuO5_group_46_000041_relaxed.cif,0.0007781014,-1.8387718966802136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuO5_group_46_000041_relaxed.cif,-0.32463777,CuO5_group_46_000041,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Cu3SnGe4_group_121_000025_relaxed.cif,-0.0005306117,-1.11441409662679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3SnGe4_group_121_000025_relaxed.cif,0.043911472,Cu3SnGe4_group_121_000025,3.5,0.5
CrystalFormer-mp20,formula_DyIn2_group_186_000029_relaxed.cif,0.00030976534,-0.0739542730056954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyIn2_group_186_000029_relaxed.cif,-0.3589303,DyIn2_group_186_000029,4.666666666666667,5.185449728701348
CrystalFormer-mp20,formula_Fe(BiO2)2_group_147_000008_relaxed.cif,0.0028639808,-5.905343097549002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe(BiO2)2_group_147_000008_relaxed.cif,-1.2161655,Fe(BiO2)2_group_147_000008,2.0,1.3093073414159542
CrystalFormer-mp20,formula_CuP2_group_72_000061_relaxed.cif,0.0009129867,-4.76618919537383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuP2_group_72_000061_relaxed.cif,0.4317079,CuP2_group_72_000061,6.0,0.0
CrystalFormer-mp20,formula_Ga3Cu_group_121_000045_relaxed.cif,-0.00078905746,-1.4319711819403451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga3Cu_group_121_000045_relaxed.cif,0.08382164,Ga3Cu_group_121_000045,6.0,2.449489742783178
CrystalFormer-mp20,formula_EuSe_group_4_000013_relaxed.cif,1.0073458,-0.1506228062086721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuSe_group_4_000013_relaxed.cif,-2.164973,EuSe_group_4_000013,4.0,0.0
CrystalFormer-mp20,formula_FeSi2_group_194_000714_relaxed.cif,-7.21924e-05,-1.4491344067960787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSi2_group_194_000714_relaxed.cif,-0.07362908,FeSi2_group_194_000714,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Ga4Rh_group_136_000002_relaxed.cif,-0.00066363066,-1.353583943823604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga4Rh_group_136_000002_relaxed.cif,-0.38903487,Ga4Rh_group_136_000002,3.2,2.4
CrystalFormer-mp20,formula_DySe_group_4_000011_relaxed.cif,0.99690664,-0.2163500339568633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DySe_group_4_000011_relaxed.cif,-2.003139,DySe_group_4_000011,3.0,0.0
CrystalFormer-mp20,formula_Eu2Ru(NO)2_group_128_000008_relaxed.cif,-0.00051881373,-2.8911558620159536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu2Ru(NO)2_group_128_000008_relaxed.cif,-1.6360009,Eu2Ru(NO)2_group_128_000008,2.0,1.3093073414159542
CrystalFormer-mp20,formula_Eu2RuO6_group_87_000015_relaxed.cif,-0.0018357113,-3.2601247267912266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Eu2RuO6_group_87_000015_relaxed.cif,-2.4122512,Eu2RuO6_group_87_000015,2.2222222222222223,1.8121673811444545
CrystalFormer-mp20,formula_Er2Sb3_group_193_000135_relaxed.cif,-0.0021697618,-0.0641405011953233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er2Sb3_group_193_000135_relaxed.cif,-0.94151807,Er2Sb3_group_193_000135,4.8,0.9797958971132713
CrystalFormer-mp20,formula_CsTl_group_225_001582_relaxed.cif,-0.0013284944,-1.30226465986109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsTl_group_225_001582_relaxed.cif,-0.00615187,CsTl_group_225_001582,8.0,0.0
CrystalFormer-mp20,formula_EuPSe_group_4_000012_relaxed.cif,-0.001344908,-0.1568244967715467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuPSe_group_4_000012_relaxed.cif,-1.0986279,EuPSe_group_4_000012,3.0,2.8284271247461903
CrystalFormer-mp20,formula_DyCuSi2_group_65_000000_relaxed.cif,0.00033115223,-3.370218801428143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyCuSi2_group_65_000000_relaxed.cif,-0.33771887,DyCuSi2_group_65_000000,4.5,2.0615528128088303
CrystalFormer-mp20,formula_CsTa(N2O)2_group_46_000012_relaxed.cif,0.99921846,-1.1335072482381758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CsTa(N2O)2_group_46_000012_relaxed.cif,-1.1664795,CsTa(N2O)2_group_46_000012,1.5,1.0
CrystalFormer-mp20,formula_FeGeO2_group_43_000015_relaxed.cif,0.9997517,-1.7921024147855764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeGeO2_group_43_000015_relaxed.cif,-1.6308731,FeGeO2_group_43_000015,2.5,0.8660254037844386
CrystalFormer-mp20,formula_Cu19Si2_group_157_000004_relaxed.cif,0.0002522841,-2.006331322464461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu19Si2_group_157_000004_relaxed.cif,0.06305976,Cu19Si2_group_157_000004,6.142857142857143,2.166535841157586
CrystalFormer-mp20,formula_FeMo2_group_136_000103_relaxed.cif,-0.00043766946,-3.698131352917092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeMo2_group_136_000103_relaxed.cif,1.3161504,FeMo2_group_136_000103,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Dy2Fe4SO3_group_6_000027_relaxed.cif,0.0013299659,-1.0726886726221945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2Fe4SO3_group_6_000027_relaxed.cif,-1.6389321,Dy2Fe4SO3_group_6_000027,3.0,1.0954451150103321
CrystalFormer-mp20,formula_CuSn_group_129_000146_relaxed.cif,0.00079790875,-1.025359193230043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSn_group_129_000146_relaxed.cif,0.06757411,CuSn_group_129_000146,4.0,0.0
CrystalFormer-mp20,formula_ErAlGa14_group_191_000170_relaxed.cif,-0.000654649,-2.2447382936433296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErAlGa14_group_191_000170_relaxed.cif,-0.15985975,ErAlGa14_group_191_000170,5.25,2.9895651857753496
CrystalFormer-mp20,formula_FeSe4_group_141_000121_relaxed.cif,0.0003742203,-2.448334597998203e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSe4_group_141_000121_relaxed.cif,-0.56253684,FeSe4_group_141_000121,1.6,1.2
CrystalFormer-mp20,formula_CuO3_group_146_000000_relaxed.cif,-0.002685897,-15.504115978657843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuO3_group_146_000000_relaxed.cif,0.5065093,CuO3_group_146_000000,4.5,0.8660254037844386
CrystalFormer-mp20,formula_CuRuS3_group_24_000017_relaxed.cif,0.0026322529,-0.0580625215529751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuRuS3_group_24_000017_relaxed.cif,-0.654872,CuRuS3_group_24_000017,3.6,0.48989794855663565
CrystalFormer-mp20,formula_Fe(Ge2W3)2_group_187_000086_relaxed.cif,0.00028998777,-4.4254492963727845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe(Ge2W3)2_group_187_000086_relaxed.cif,0.3839179,Fe(Ge2W3)2_group_187_000086,3.272727272727273,1.4826824027545535
CrystalFormer-mp20,formula_Fe5Ni_group_47_000037_relaxed.cif,-0.00022895262,-6.306232642203745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe5Ni_group_47_000037_relaxed.cif,0.79216623,Fe5Ni_group_47_000037,5.333333333333333,2.4267032964268394
CrystalFormer-mp20,formula_Er2ZrVRe3WN3O2_group_2_000094_relaxed.cif,-0.0001648888,-2.064261991809445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er2ZrVRe3WN3O2_group_2_000094_relaxed.cif,-1.1061364,Er2ZrVRe3WN3O2_group_2_000094,2.923076923076923,0.8284868934053083
CrystalFormer-mp20,formula_Ga2CuGe2_group_121_000066_relaxed.cif,-6.245077e-05,-1.4080295171939958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga2CuGe2_group_121_000066_relaxed.cif,0.02191998,Ga2CuGe2_group_121_000066,2.4,1.8547236990991405
CrystalFormer-mp20,formula_DyAl2ZnNi_group_38_000222_relaxed.cif,-0.00026460737,-2.595379965329438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyAl2ZnNi_group_38_000222_relaxed.cif,-0.48938307,DyAl2ZnNi_group_38_000222,2.9,1.044030650891055
CrystalFormer-mp20,formula_Ga3Co3Mo_group_160_000206_relaxed.cif,0.0007590614,-3.556551285144831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga3Co3Mo_group_160_000206_relaxed.cif,-0.24708332,Ga3Co3Mo_group_160_000206,10.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_CuBr6_group_193_000061_relaxed.cif,-0.0019760132,-5.268734922910986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuBr6_group_193_000061_relaxed.cif,0.28906623,CuBr6_group_193_000061,4.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_EuGa2_group_136_000070_relaxed.cif,-0.0011559911,-1.8303284400764563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuGa2_group_136_000070_relaxed.cif,-0.3170593,EuGa2_group_136_000070,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_FeCu(SnGe2)2_group_121_000074_relaxed.cif,0.0011005551,-1.9128352548163967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeCu(SnGe2)2_group_121_000074_relaxed.cif,0.018767491,FeCu(SnGe2)2_group_121_000074,3.25,2.331844763272204
CrystalFormer-mp20,formula_FeO4_group_15_000150_relaxed.cif,1.0000194,-1.9132100703484706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeO4_group_15_000150_relaxed.cif,-0.703596,FeO4_group_15_000150,2.0,2.0
CrystalFormer-mp20,formula_FeSi6_group_121_000062_relaxed.cif,-0.0008448288,-3.0954582855219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSi6_group_121_000062_relaxed.cif,0.31085905,FeSi6_group_121_000062,4.0,0.0
CrystalFormer-mp20,formula_GaCuSiS2_group_5_000078_relaxed.cif,0.0025778003,-0.3164462550867875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaCuSiS2_group_5_000078_relaxed.cif,-0.5119668,GaCuSiS2_group_5_000078,3.2,1.4
CrystalFormer-mp20,formula_GaNi7_group_123_000213_relaxed.cif,0.0005623214,-2.940322493886262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_GaNi7_group_123_000213_relaxed.cif,0.6564039,GaNi7_group_123_000213,7.25,1.299038105676658
CrystalFormer-mp20,formula_Ga4Ir_group_136_000004_relaxed.cif,-0.0005878769,-1.3329347100909368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga4Ir_group_136_000004_relaxed.cif,-0.39247525,Ga4Ir_group_136_000004,3.2,2.4
CrystalFormer-mp20,formula_FeGe6_group_162_000010_relaxed.cif,-0.0015288144,-2.5983174605860726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeGe6_group_162_000010_relaxed.cif,0.12609127,FeGe6_group_162_000010,1.7142857142857142,1.7496355305594131
CrystalFormer-mp20,formula_Fe3NiGe4_group_229_000060_relaxed.cif,-0.000734359,-2.363944162488465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3NiGe4_group_229_000060_relaxed.cif,-0.019748524,Fe3NiGe4_group_229_000060,8.0,0.0
CrystalFormer-mp20,formula_Cu2SbS2_group_31_000065_relaxed.cif,-0.0009144172,-1.419045410467492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu2SbS2_group_31_000065_relaxed.cif,-0.3856539,Cu2SbS2_group_31_000065,3.8,0.7483314773547882
CrystalFormer-mp20,formula_Fe3(O3F2)2_group_65_000128_relaxed.cif,0.99817955,-27.440222292765736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe3(O3F2)2_group_65_000128_relaxed.cif,-0.729826,Fe3(O3F2)2_group_65_000128,2.1538461538461537,1.0262818510866412
CrystalFormer-mp20,formula_FeF3_group_15_000004_relaxed.cif,1.0024208,-0.7133743342571639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeF3_group_15_000004_relaxed.cif,-2.6718006,FeF3_group_15_000004,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Fe6NiGe6_group_229_000029_relaxed.cif,-0.00034853816,-2.158305904206106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe6NiGe6_group_229_000029_relaxed.cif,-0.07496824,Fe6NiGe6_group_229_000029,6.461538461538462,1.4472990555559062
CrystalFormer-mp20,formula_Ga2FeCo8Ni_group_47_000013_relaxed.cif,-0.0011622906,-4.253140383742703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga2FeCo8Ni_group_47_000013_relaxed.cif,0.90488875,Ga2FeCo8Ni_group_47_000013,6.333333333333333,2.2110831935702664
CrystalFormer-mp20,formula_Ga2CuSe4_group_82_000000_relaxed.cif,0.982828,-0.0446103849873668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga2CuSe4_group_82_000000_relaxed.cif,-0.66339874,Ga2CuSe4_group_82_000000,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_FeCu_group_129_000084_relaxed.cif,-0.000794895,-1.005718177282536e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeCu_group_129_000084_relaxed.cif,0.041484058,FeCu_group_129_000084,12.0,0.0
CrystalFormer-mp20,formula_ErS2_group_11_000153_relaxed.cif,1.0017439,-0.0935416448854415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErS2_group_11_000153_relaxed.cif,-2.146531,ErS2_group_11_000153,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Cu4As_group_107_000108_relaxed.cif,0.0031441562,-1.1893128826999246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu4As_group_107_000108_relaxed.cif,0.018175766,Cu4As_group_107_000108,3.2,2.4
CrystalFormer-mp20,formula_EuIn2_group_136_000029_relaxed.cif,-0.00042058155,6.634197840254056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuIn2_group_136_000029_relaxed.cif,-0.4689778,EuIn2_group_136_000029,8.666666666666666,0.4714045207910317
CrystalFormer-mp20,formula_Cu3O2_group_10_000052_relaxed.cif,-0.00036612153,-0.1428569292978208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3O2_group_10_000052_relaxed.cif,-0.6404507,Cu3O2_group_10_000052,2.4,0.8
CrystalFormer-mp20,formula_FeSi7_group_121_000014_relaxed.cif,0.001012139,-2.939100083442848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeSi7_group_121_000014_relaxed.cif,0.17219701,FeSi7_group_121_000014,6.0,0.0
CrystalFormer-mp20,formula_Fe2O3_group_155_000006_relaxed.cif,0.0016080625,-0.0405379931247104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2O3_group_155_000006_relaxed.cif,-1.4661169,Fe2O3_group_155_000006,3.6,0.9165151389911679
CrystalFormer-mp20,formula_ErMnInO5_group_26_000030_relaxed.cif,0.0010416396,-6.812433210656927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErMnInO5_group_26_000030_relaxed.cif,-2.1149516,ErMnInO5_group_26_000030,3.0,1.5811388300841898
CrystalFormer-mp20,formula_Dy2FeSi5_group_38_000202_relaxed.cif,-0.000120170414,-2.266441964299775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2FeSi5_group_38_000202_relaxed.cif,-0.3689818,Dy2FeSi5_group_38_000202,5.25,2.384848003542364
CrystalFormer-mp20,formula_Cu3Ge5_group_121_000034_relaxed.cif,-0.00049731135,-1.5211917981532492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3Ge5_group_121_000034_relaxed.cif,0.109579265,Cu3Ge5_group_121_000034,6.0,2.449489742783178
CrystalFormer-mp20,formula_CuSb4_group_193_000089_relaxed.cif,-0.0013771504,-1.7434028940405155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSb4_group_193_000089_relaxed.cif,0.28961676,CuSb4_group_193_000089,6.4,2.8000000000000003
CrystalFormer-mp20,formula_FeGeB3(WO4)3_group_155_000040_relaxed.cif,0.00017662719,-8.449108857202143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeGeB3(WO4)3_group_155_000040_relaxed.cif,-1.674383,FeGeB3(WO4)3_group_155_000040,2.1,1.6703293088490068
CrystalFormer-mp20,formula_FeRe3(BO3)3_group_146_000045_relaxed.cif,-0.00013184547,-3.16083524280305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeRe3(BO3)3_group_146_000045_relaxed.cif,-1.4240948,FeRe3(BO3)3_group_146_000045,2.25,0.75
CrystalFormer-mp20,formula_Fe7Os4_group_229_000122_relaxed.cif,-0.00067417324,-4.794619976398645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe7Os4_group_229_000122_relaxed.cif,1.0739443,Fe7Os4_group_229_000122,7.2727272727272725,0.9620913858416694
CrystalFormer-mp20,formula_CuSb2S5_group_13_000047_relaxed.cif,0.99807143,-0.6726276844300131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuSb2S5_group_13_000047_relaxed.cif,-0.5381316,CuSb2S5_group_13_000047,2.0,1.118033988749895
CrystalFormer-mp20,formula_Fe2Bi9B2O16F_group_6_000098_relaxed.cif,0.009542532,-2.7162824205828144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2Bi9B2O16F_group_6_000098_relaxed.cif,-0.8497722,Fe2Bi9B2O16F_group_6_000098,1.9,1.16476034731041
CrystalFormer-mp20,formula_EuP3Se2_group_4_000109_relaxed.cif,0.99768794,-7.796990633379646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_EuP3Se2_group_4_000109_relaxed.cif,-0.6961341,EuP3Se2_group_4_000109,2.6666666666666665,1.699673171197595
CrystalFormer-mp20,formula_Dy2Tm2Fe15_group_166_000268_relaxed.cif,-0.00079166517,-2.6699729827676904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2Tm2Fe15_group_166_000268_relaxed.cif,0.20960757,Dy2Tm2Fe15_group_166_000268,4.7368421052631575,1.4811839241547673
CrystalFormer-mp20,formula_ErSe4_group_141_000030_relaxed.cif,0.99580765,-1.371731378300034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_ErSe4_group_141_000030_relaxed.cif,-0.9274118,ErSe4_group_141_000030,1.6,1.2
CrystalFormer-mp20,formula_Dy3Y2Cu2AsWSeSO4_group_107_000093_relaxed.cif,-0.0010704696,-11.959050854620084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy3Y2Cu2AsWSeSO4_group_107_000093_relaxed.cif,-1.2578433,Dy3Y2Cu2AsWSeSO4_group_107_000093,3.2,1.8330302779823364
CrystalFormer-mp20,formula_DyO4_group_44_000121_relaxed.cif,7.177889e-05,-4.978309835927213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_DyO4_group_44_000121_relaxed.cif,-2.0778275,DyO4_group_44_000121,2.0,2.0
CrystalFormer-mp20,formula_Fe2As_group_194_000296_relaxed.cif,-0.00077896565,-3.5614318682215464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Fe2As_group_194_000296_relaxed.cif,0.66264904,Fe2As_group_194_000296,4.666666666666667,5.185449728701348
CrystalFormer-mp20,formula_FeC2_group_187_000121_relaxed.cif,0.0012275986,-0.2958376728399829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeC2_group_187_000121_relaxed.cif,0.7870817,FeC2_group_187_000121,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Er(Al2Ga)4_group_71_000066_relaxed.cif,-0.00010899454,-5.077437682959131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er(Al2Ga)4_group_71_000066_relaxed.cif,-0.21256176,Er(Al2Ga)4_group_71_000066,5.846153846153846,2.106625221173716
CrystalFormer-mp20,formula_Ga6Cu(TeSe2)2_group_5_000068_relaxed.cif,0.99790335,-0.0235863038496881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga6Cu(TeSe2)2_group_5_000068_relaxed.cif,-0.47799826,Ga6Cu(TeSe2)2_group_5_000068,3.3846153846153846,0.624926031125843
CrystalFormer-mp20,formula_FeGe_group_129_000158_relaxed.cif,-0.0017382726,-1.6867048368154267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_FeGe_group_129_000158_relaxed.cif,-0.025074705,FeGe_group_129_000158,6.0,2.0
CrystalFormer-mp20,formula_Dy2Tm2Cu4S11_group_99_000039_relaxed.cif,1.0013487,-6.957105786132459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2Tm2Cu4S11_group_99_000039_relaxed.cif,-1.112874,Dy2Tm2Cu4S11_group_99_000039,1.7894736842105263,1.541665106934401
CrystalFormer-mp20,formula_Dy2U2Fe2C13_group_10_000051_relaxed.cif,0.00048021972,-3.649408150504153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy2U2Fe2C13_group_10_000051_relaxed.cif,0.31268644,Dy2U2Fe2C13_group_10_000051,1.894736842105263,1.1189627171299632
CrystalFormer-mp20,formula_Dy(ZnGa)2_group_107_000018_relaxed.cif,-0.0003278181,-2.19019568407575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Dy(ZnGa)2_group_107_000018_relaxed.cif,-0.41482505,Dy(ZnGa)2_group_107_000018,5.6,1.2
CrystalFormer-mp20,formula_CuO_group_173_000000_relaxed.cif,-0.0019376762,-0.0354940272278911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_CuO_group_173_000000_relaxed.cif,-0.7323476,CuO_group_173_000000,3.0,0.0
CrystalFormer-mp20,formula_Ga4Cu3Ge_group_121_000035_relaxed.cif,-0.00018013641,-1.965991716761123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga4Cu3Ge_group_121_000035_relaxed.cif,0.02342701,Ga4Cu3Ge_group_121_000035,6.0,2.449489742783178
CrystalFormer-mp20,formula_Ga4Os_group_136_000018_relaxed.cif,0.012966074,1.2713076051096493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Ga4Os_group_136_000018_relaxed.cif,-0.22268163,Ga4Os_group_136_000018,3.2,2.4
CrystalFormer-mp20,formula_Er2S_group_11_000161_relaxed.cif,-0.0020432584,-1.200527737230885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Er2S_group_11_000161_relaxed.cif,-1.5018536,Er2S_group_11_000161,3.3333333333333335,1.699673171197595
CrystalFormer-mp20,formula_Cu3Se4_group_84_000001_relaxed.cif,-0.001035653,-1.0752261233326494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part2/formula_Cu3Se4_group_84_000001_relaxed.cif,-0.19462308,Cu3Se4_group_84_000001,4.571428571428571,1.9166296949998198
CrystalFormer-mp20,formula_Li2TiNiO8_group_10_000006_relaxed.cif,0.9982946,-9.797298868954318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2TiNiO8_group_10_000006_relaxed.cif,-1.4378066,Li2TiNiO8_group_10_000006,1.8333333333333333,0.7993052538854534
CrystalFormer-mp20,formula_KRb2SnI8_group_87_000067_relaxed.cif,0.9976425,-0.618644524934664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KRb2SnI8_group_87_000067_relaxed.cif,-1.1512656,KRb2SnI8_group_87_000067,2.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_La3CePr7NdTh2Se12(SO)2_group_99_000073_relaxed.cif,0.027627226,-5.979775579363941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La3CePr7NdTh2Se12(SO)2_group_99_000073_relaxed.cif,-1.7612491,La3CePr7NdTh2Se12(SO)2_group_99_000073,3.6,1.4047538337136984
CrystalFormer-mp20,formula_KO3_group_13_000038_relaxed.cif,0.0020671487,-1.5531769289985264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KO3_group_13_000038_relaxed.cif,-0.3507551,KO3_group_13_000038,2.5,1.5
CrystalFormer-mp20,formula_La2ThO2_group_71_000284_relaxed.cif,1.0015789,-1.1694647276257373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2ThO2_group_71_000284_relaxed.cif,-2.6417336,La2ThO2_group_71_000284,3.2,0.9797958971132713
CrystalFormer-mp20,formula_KSbO12_group_148_000095_relaxed.cif,0.0013059229,-4.465956315166292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSbO12_group_148_000095_relaxed.cif,-0.99643564,KSbO12_group_148_000095,2.142857142857143,3.020339215980853
CrystalFormer-mp20,formula_Li2O_group_9_000051_relaxed.cif,0.99585307,-4.738613215683542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2O_group_9_000051_relaxed.cif,-1.976928,Li2O_group_9_000051,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_KSrAgSbO6_group_216_000260_relaxed.cif,0.0019886084,-4.404111154298666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSrAgSbO6_group_216_000260_relaxed.cif,-1.7815632,KSrAgSbO6_group_216_000260,4.8,3.919183588453085
CrystalFormer-mp20,formula_Li2SnS3_group_13_000042_relaxed.cif,0.999429,-1.2454078936610768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2SnS3_group_13_000042_relaxed.cif,-1.0789939,Li2SnS3_group_13_000042,4.0,0.0
CrystalFormer-mp20,formula_KNp_group_63_000050_relaxed.cif,-0.0009156242,-1.6153972924065882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KNp_group_63_000050_relaxed.cif,0.2922745,KNp_group_63_000050,5.0,1.0
CrystalFormer-mp20,formula_Li3FeSnO6_group_163_000012_relaxed.cif,0.0006692372,-1.208578498708592e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3FeSnO6_group_163_000012_relaxed.cif,-1.8900396,Li3FeSnO6_group_163_000012,5.636363636363637,0.8813963377120598
CrystalFormer-mp20,formula_Li(OF)2_group_74_000008_relaxed.cif,0.020107616,-5.8997719634669545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li(OF)2_group_74_000008_relaxed.cif,-1.3295382,Li(OF)2_group_74_000008,1.2,0.4
CrystalFormer-mp20,formula_Li4NiSn2_group_10_000042_relaxed.cif,0.0017692596,-0.7081791410671662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4NiSn2_group_10_000042_relaxed.cif,-0.33609864,Li4NiSn2_group_10_000042,5.428571428571429,1.049781318335648
CrystalFormer-mp20,formula_Li10Mn3(CoO5)2_group_2_000445_relaxed.cif,0.9992031,-2.9413737435269303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li10Mn3(CoO5)2_group_2_000445_relaxed.cif,-1.7954202,Li10Mn3(CoO5)2_group_2_000445,3.2,0.6928203230275509
CrystalFormer-mp20,formula_Li10CoSi2Ni3O20_group_2_000227_relaxed.cif,0.99788487,-6.918071386036252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li10CoSi2Ni3O20_group_2_000227_relaxed.cif,-1.5861436,Li10CoSi2Ni3O20_group_2_000227,2.2777777777777777,1.4065543223524628
CrystalFormer-mp20,formula_Li4CoSi6Ni(P4O9)2_group_5_000000_relaxed.cif,0.9992299,-4.234679866987744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4CoSi6Ni(P4O9)2_group_5_000000_relaxed.cif,-1.6219234,Li4CoSi6Ni(P4O9)2_group_5_000000,2.0526315789473686,0.6862318321265946
CrystalFormer-mp20,formula_Li2VO8_group_82_000012_relaxed.cif,0.9893538,-1.1335566429787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2VO8_group_82_000012_relaxed.cif,-1.21254,Li2VO8_group_82_000012,2.1818181818181817,2.16661368869327
CrystalFormer-mp20,formula_Li5CrCu2NiO16_group_2_000234_relaxed.cif,0.0019548833,-3.1642375808233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5CrCu2NiO16_group_2_000234_relaxed.cif,-1.1746317,Li5CrCu2NiO16_group_2_000234,2.32,1.9124852940611072
CrystalFormer-mp20,formula_Li2CrCu(PO2)4_group_2_000379_relaxed.cif,1.0020307,-0.0214179015249455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2CrCu(PO2)4_group_2_000379_relaxed.cif,-2.1259232,Li2CrCu(PO2)4_group_2_000379,1.75,0.9013878188659973
CrystalFormer-mp20,formula_Li3V2Co2(PO2)10_group_5_000011_relaxed.cif,0.9990114,-1.6253837657200343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3V2Co2(PO2)10_group_5_000011_relaxed.cif,-2.0408568,Li3V2Co2(PO2)10_group_5_000011,2.0,1.115008180796555
CrystalFormer-mp20,formula_KUO5_group_119_000055_relaxed.cif,-0.00040030852,-1.2327072439814104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KUO5_group_119_000055_relaxed.cif,-1.4778785,KUO5_group_119_000055,2.857142857142857,2.4743582965269675
CrystalFormer-mp20,formula_Li4MoS2O_group_36_000086_relaxed.cif,1.0037565,-2.574469836092764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4MoS2O_group_36_000086_relaxed.cif,-1.3513883,Li4MoS2O_group_36_000086,2.75,1.7853571071357126
CrystalFormer-mp20,formula_LaAl4_group_166_000679_relaxed.cif,0.0005328059,-0.0111671558321047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAl4_group_166_000679_relaxed.cif,-0.22096473,LaAl4_group_166_000679,4.8,2.4000000000000004
CrystalFormer-mp20,formula_Li2OsO8_group_82_000021_relaxed.cif,-0.00037764013,-0.1345435921895391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2OsO8_group_82_000021_relaxed.cif,-1.1345258,Li2OsO8_group_82_000021,2.1818181818181817,2.16661368869327
CrystalFormer-mp20,formula_Li3FeO6_group_163_000004_relaxed.cif,0.0013437793,-1.7682904797403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3FeO6_group_163_000004_relaxed.cif,-1.2969792,Li3FeO6_group_163_000004,3.6,1.9595917942265426
CrystalFormer-mp20,formula_Li3MnCo4O13_group_1_000314_relaxed.cif,0.9991776,-0.0539708754122357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3MnCo4O13_group_1_000314_relaxed.cif,-1.1364355,Li3MnCo4O13_group_1_000314,2.5714285714285716,1.529750324210382
CrystalFormer-mp20,formula_Li6Mn4Fe2O9_group_1_000083_relaxed.cif,0.99844015,-0.1445530873164228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li6Mn4Fe2O9_group_1_000083_relaxed.cif,-1.8991457,Li6Mn4Fe2O9_group_1_000083,4.095238095238095,0.7499055118106486
CrystalFormer-mp20,formula_Li2YIn_group_225_000484_relaxed.cif,-0.0025532767,-2.80012365482811e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2YIn_group_225_000484_relaxed.cif,-0.31952876,Li2YIn_group_225_000484,8.0,0.0
CrystalFormer-mp20,formula_Li3Gd8Dy2Ni3(SO9)2_group_2_000428_relaxed.cif,0.007478781,-2.1597197292946952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Gd8Dy2Ni3(SO9)2_group_2_000428_relaxed.cif,-2.998221,Li3Gd8Dy2Ni3(SO9)2_group_2_000428,2.5,1.3437096247164249
CrystalFormer-mp20,formula_Li(TeMo)2_group_21_000002_relaxed.cif,0.0011379384,-5.349542583121248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li(TeMo)2_group_21_000002_relaxed.cif,0.09637317,Li(TeMo)2_group_21_000002,2.8,0.7483314773547882
CrystalFormer-mp20,formula_Li3Ti2AlCuO18_group_146_000046_relaxed.cif,0.99772966,-2.9874048148100902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Ti2AlCuO18_group_146_000046_relaxed.cif,-1.3106973,Li3Ti2AlCuO18_group_146_000046,1.92,1.163443165779919
CrystalFormer-mp20,formula_Li3(NiO5)2_group_12_000922_relaxed.cif,0.8604233,-26.766469049918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3(NiO5)2_group_12_000922_relaxed.cif,-0.7550503,Li3(NiO5)2_group_12_000922,2.1333333333333333,1.024152766382481
CrystalFormer-mp20,formula_Li4Sb2As3_group_9_000070_relaxed.cif,-0.0006500669,-0.6341814480583695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4Sb2As3_group_9_000070_relaxed.cif,-0.3721311,Li4Sb2As3_group_9_000070,3.111111111111111,2.5141574442188355
CrystalFormer-mp20,formula_Li2FeNi3(O4F)2_group_12_000133_relaxed.cif,0.0063080937,-2.064005479794539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2FeNi3(O4F)2_group_12_000133_relaxed.cif,-1.2446439,Li2FeNi3(O4F)2_group_12_000133,2.75,1.7853571071357126
CrystalFormer-mp20,formula_Li2FeTe2_group_53_000004_relaxed.cif,0.00022856891,-0.6927453023020896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2FeTe2_group_53_000004_relaxed.cif,-0.5051563,Li2FeTe2_group_53_000004,5.6,0.7999999999999999
CrystalFormer-mp20,formula_Li3CuS12_group_166_000591_relaxed.cif,0.9988873,-3.2371418642056824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3CuS12_group_166_000591_relaxed.cif,-0.77741396,Li3CuS12_group_166_000591,1.875,1.5761900266148114
CrystalFormer-mp20,formula_Li13Mn3Fe2Ni2(TeO8)2_group_2_000099_relaxed.cif,0.99913013,-4.56391014951018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li13Mn3Fe2Ni2(TeO8)2_group_2_000099_relaxed.cif,-1.626018,Li13Mn3Fe2Ni2(TeO8)2_group_2_000099,2.9473684210526314,1.190916684103659
CrystalFormer-mp20,formula_Li3Ni3(SO5)2_group_12_000416_relaxed.cif,0.99913836,-6.055011599803102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Ni3(SO5)2_group_12_000416_relaxed.cif,-1.6032028,Li3Ni3(SO5)2_group_12_000416,2.111111111111111,1.1967032904743342
CrystalFormer-mp20,formula_Li3Cu(SiO5)2_group_12_000941_relaxed.cif,0.9981452,-9.704989417721842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Cu(SiO5)2_group_12_000941_relaxed.cif,-1.382787,Li3Cu(SiO5)2_group_12_000941,2.5,1.0
CrystalFormer-mp20,formula_Li2VF4_group_10_000034_relaxed.cif,1.0019884,-8.40339213577469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2VF4_group_10_000034_relaxed.cif,-2.9690456,Li2VF4_group_10_000034,2.2857142857142856,1.665986255670086
CrystalFormer-mp20,formula_Li3Cu(PO2)4_group_5_000039_relaxed.cif,1.0008707,-0.5890452946614705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Cu(PO2)4_group_5_000039_relaxed.cif,-2.0874588,Li3Cu(PO2)4_group_5_000039,1.875,1.1110243021644486
CrystalFormer-mp20,formula_LaInSe3_group_26_000031_relaxed.cif,0.99887955,-0.7485579832958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaInSe3_group_26_000031_relaxed.cif,-1.2622733,LaInSe3_group_26_000031,3.2,1.9390719429665317
CrystalFormer-mp20,formula_LaZnCuO4_group_7_000061_relaxed.cif,0.9998466,-0.0655592367309017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaZnCuO4_group_7_000061_relaxed.cif,-2.1411583,LaZnCuO4_group_7_000061,3.0,2.0
CrystalFormer-mp20,formula_LaMn2Cu5Bi2O_group_129_000099_relaxed.cif,-0.0013446845,-7.965904131632808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaMn2Cu5Bi2O_group_129_000099_relaxed.cif,-0.2208098,LaMn2Cu5Bi2O_group_129_000099,5.181818181818182,2.5873180855923104
CrystalFormer-mp20,formula_Li7CoSn4_group_10_000061_relaxed.cif,0.00078282505,-3.672979331989601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li7CoSn4_group_10_000061_relaxed.cif,0.11324987,Li7CoSn4_group_10_000061,3.0,2.943920288775949
CrystalFormer-mp20,formula_Li4MnF2_group_1_000069_relaxed.cif,0.99642575,-1.9546588107003266e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4MnF2_group_1_000069_relaxed.cif,-1.8008478,Li4MnF2_group_1_000069,3.142857142857143,1.2453996981544782
CrystalFormer-mp20,formula_Li3FeSbO6_group_182_000001_relaxed.cif,1.0005263,-3.431818184627545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3FeSbO6_group_182_000001_relaxed.cif,-1.9500922,Li3FeSbO6_group_182_000001,4.0,1.2792042981336627
CrystalFormer-mp20,formula_Li5Mn2F6_group_1_000349_relaxed.cif,0.99992955,-0.5327080192733341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5Mn2F6_group_1_000349_relaxed.cif,-2.742028,Li5Mn2F6_group_1_000349,2.6923076923076925,0.9101661204768642
CrystalFormer-mp20,formula_La2RuO6_group_128_000004_relaxed.cif,0.004057139,-4.291768972813606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2RuO6_group_128_000004_relaxed.cif,-2.815796,La2RuO6_group_128_000004,2.2222222222222223,1.8121673811444545
CrystalFormer-mp20,formula_Li2CrO6_group_12_000031_relaxed.cif,0.95739055,-2.215469418368253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2CrO6_group_12_000031_relaxed.cif,-1.0457215,Li2CrO6_group_12_000031,3.111111111111111,1.2862041003100253
CrystalFormer-mp20,formula_Li5MnO10_group_12_000623_relaxed.cif,0.0012563802,-5.84372302108938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5MnO10_group_12_000623_relaxed.cif,-1.4402839,Li5MnO10_group_12_000623,2.75,1.3919410907075054
CrystalFormer-mp20,formula_Li7(Fe2O9)2_group_2_000401_relaxed.cif,-0.0027254596,-5.962294822941718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li7(Fe2O9)2_group_2_000401_relaxed.cif,-1.4122502,Li7(Fe2O9)2_group_2_000401,2.413793103448276,1.2735300215599579
CrystalFormer-mp20,formula_KV(NF3)2_group_225_001595_relaxed.cif,0.0039113536,-0.4068763477116337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KV(NF3)2_group_225_001595_relaxed.cif,-0.78083265,KV(NF3)2_group_225_001595,4.2,4.354308211415448
CrystalFormer-mp20,formula_KS3_group_26_000024_relaxed.cif,0.99997056,-1.6662421629368076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KS3_group_26_000024_relaxed.cif,-0.94183457,KS3_group_26_000024,2.5,2.0615528128088303
CrystalFormer-mp20,formula_La2Al2Ru_group_113_000013_relaxed.cif,-0.00055235997,-3.5818553159423385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Al2Ru_group_113_000013_relaxed.cif,0.6964872,La2Al2Ru_group_113_000013,1.2,0.4
CrystalFormer-mp20,formula_KWO2_group_225_002773_relaxed.cif,-0.0019613206,-7.805377257758701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KWO2_group_225_002773_relaxed.cif,-0.39276737,KWO2_group_225_002773,8.0,0.0
CrystalFormer-mp20,formula_La2Ce2U2InHg2BiSb3_group_115_000082_relaxed.cif,-0.0016586855,-1.892485412266633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Ce2U2InHg2BiSb3_group_115_000082_relaxed.cif,-0.46916544,La2Ce2U2InHg2BiSb3_group_115_000082,4.3076923076923075,1.2015768732164085
CrystalFormer-mp20,formula_KWO6_group_87_000013_relaxed.cif,0.99783623,-8.010920612593813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KWO6_group_87_000013_relaxed.cif,-0.5597118,KWO6_group_87_000013,2.5,1.5
CrystalFormer-mp20,formula_Li4CoSi2(P4O7)2_group_5_000101_relaxed.cif,0.9990704,-6.109197127008444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4CoSi2(P4O7)2_group_5_000101_relaxed.cif,-1.8374368,Li4CoSi2(P4O7)2_group_5_000101,1.8620689655172413,0.7756704744277235
CrystalFormer-mp20,formula_Li2NiO2_group_12_000030_relaxed.cif,0.9962578,-3.891455265570746e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2NiO2_group_12_000030_relaxed.cif,-0.8154702,Li2NiO2_group_12_000030,2.4,0.48989794855663565
CrystalFormer-mp20,formula_Li4CrO8_group_12_000822_relaxed.cif,-0.0011045635,-3.6992733561266222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4CrO8_group_12_000822_relaxed.cif,-1.497633,Li4CrO8_group_12_000822,2.1538461538461537,0.9483713850721501
CrystalFormer-mp20,formula_La3NdTi2Mn2Cr4S2N10O13_group_6_000062_relaxed.cif,0.032331686,-1.1400656975302903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La3NdTi2Mn2Cr4S2N10O13_group_6_000062_relaxed.cif,-1.0928435,La3NdTi2Mn2Cr4S2N10O13_group_6_000062,2.1621621621621623,1.700771105140786
CrystalFormer-mp20,formula_KWO5_group_46_000003_relaxed.cif,0.9969007,-1.6133217138710485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KWO5_group_46_000003_relaxed.cif,-1.2164537,KWO5_group_46_000003,2.7142857142857144,2.432769480846629
CrystalFormer-mp20,formula_LaAl9_group_119_000056_relaxed.cif,0.0004458055,-4.258876606665819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAl9_group_119_000056_relaxed.cif,0.062444583,LaAl9_group_119_000056,3.6,2.4576411454889016
CrystalFormer-mp20,formula_Li(P3S)2_group_5_000016_relaxed.cif,0.9997829,-0.7489189987135323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li(P3S)2_group_5_000016_relaxed.cif,-0.3424819,Li(P3S)2_group_5_000016,2.2222222222222223,0.9162456945817024
CrystalFormer-mp20,formula_Li2Fe3Se10_group_12_000729_relaxed.cif,-0.000921078,-2.884529406399019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Fe3Se10_group_12_000729_relaxed.cif,-0.68172526,Li2Fe3Se10_group_12_000729,3.2,1.557776192739723
CrystalFormer-mp20,formula_Li3Fe3O8_group_12_000407_relaxed.cif,0.9934585,-6.217887337234506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Fe3O8_group_12_000407_relaxed.cif,-1.593355,Li3Fe3O8_group_12_000407,3.142857142857143,1.9587584572574408
CrystalFormer-mp20,formula_LaAl9Sn2_group_191_000082_relaxed.cif,0.0015158281,-4.030199915755149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAl9Sn2_group_191_000082_relaxed.cif,-0.1850212,LaAl9Sn2_group_191_000082,8.0,3.7416573867739413
CrystalFormer-mp20,formula_LaNd7Al7ZnCuSi2_group_25_000078_relaxed.cif,0.0002604127,-6.140092331113239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaNd7Al7ZnCuSi2_group_25_000078_relaxed.cif,-0.2095433,LaNd7Al7ZnCuSi2_group_25_000078,4.526315789473684,2.4358813611381334
CrystalFormer-mp20,formula_Li3Fe2CoO10_group_12_000219_relaxed.cif,-0.00070937723,-5.284434630219172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Fe2CoO10_group_12_000219_relaxed.cif,-1.4450127,Li3Fe2CoO10_group_12_000219,2.5,1.3228756555322954
CrystalFormer-mp20,formula_Li2TaFe2F18_group_3_000014_relaxed.cif,1.0009698,-1.884101307990806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2TaFe2F18_group_3_000014_relaxed.cif,-2.5161645,Li2TaFe2F18_group_3_000014,2.1739130434782608,1.632607248305964
CrystalFormer-mp20,formula_La2Ce5YO22_group_8_000194_relaxed.cif,0.99587274,-1.3046871212343074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Ce5YO22_group_8_000194_relaxed.cif,-2.6250114,La2Ce5YO22_group_8_000194,2.3,1.9000000000000001
CrystalFormer-mp20,formula_Li2CoNi2(PO5)2_group_12_000636_relaxed.cif,1.0011705,-3.443098500748398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2CoNi2(PO5)2_group_12_000636_relaxed.cif,-1.6725786,Li2CoNi2(PO5)2_group_12_000636,2.1176470588235294,1.4093115942012868
CrystalFormer-mp20,formula_KTl2BiSe4_group_87_000054_relaxed.cif,0.9992089,-2.1890816675516955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KTl2BiSe4_group_87_000054_relaxed.cif,-0.5765953,KTl2BiSe4_group_87_000054,2.5,1.5
CrystalFormer-mp20,formula_Li3Mg2_group_187_000010_relaxed.cif,-0.0015342794,-2.276318060301957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Mg2_group_187_000010_relaxed.cif,0.0021518916,Li3Mg2_group_187_000010,7.6,5.388877434122992
CrystalFormer-mp20,formula_Li3Mn(P3O8)2_group_5_000142_relaxed.cif,1.001885,-1.2498311711699457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Mn(P3O8)2_group_5_000142_relaxed.cif,-2.4510758,Li3Mn(P3O8)2_group_5_000142,1.9230769230769231,0.9970370305242862
CrystalFormer-mp20,formula_Li3(AlI2)2_group_9_000075_relaxed.cif,0.9958346,-0.0095259668116502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3(AlI2)2_group_9_000075_relaxed.cif,-0.9107728,Li3(AlI2)2_group_9_000075,3.6666666666666665,0.47140452079103173
CrystalFormer-mp20,formula_KSbS4_group_121_000065_relaxed.cif,1.0010133,-3.093243608852837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSbS4_group_121_000065_relaxed.cif,-0.84286964,KSbS4_group_121_000065,2.6666666666666665,2.6246692913372702
CrystalFormer-mp20,formula_Li3CuO6_group_146_000023_relaxed.cif,0.99342155,-1.1841684577240768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3CuO6_group_146_000023_relaxed.cif,-1.2254592,Li3CuO6_group_146_000023,2.1,1.374772708486752
CrystalFormer-mp20,formula_Li2V(CuO2)3_group_34_000006_relaxed.cif,0.00030820817,-13.285505576308443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2V(CuO2)3_group_34_000006_relaxed.cif,-1.6255801,Li2V(CuO2)3_group_34_000006,2.5,0.8660254037844386
CrystalFormer-mp20,formula_Li3CuS6_group_160_000131_relaxed.cif,0.0030119866,-2.85267956441498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3CuS6_group_160_000131_relaxed.cif,-0.94874156,Li3CuS6_group_160_000131,4.8,0.6000000000000001
CrystalFormer-mp20,formula_KTl(Se2O)2_group_150_000008_relaxed.cif,0.9920304,-2.171162773433142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KTl(Se2O)2_group_150_000008_relaxed.cif,-1.0858985,KTl(Se2O)2_group_150_000008,2.75,2.0463381929681126
CrystalFormer-mp20,formula_Li3WO8_group_82_000031_relaxed.cif,0.99918985,-2.0776247835662534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3WO8_group_82_000031_relaxed.cif,-1.4341218,Li3WO8_group_82_000031,2.3333333333333335,2.1343747458109497
CrystalFormer-mp20,formula_KSrCa2ScVWNO4_group_7_000068_relaxed.cif,0.83117175,-0.7782200149271861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSrCa2ScVWNO4_group_7_000068_relaxed.cif,-1.8736244,KSrCa2ScVWNO4_group_7_000068,2.25,0.5951190357119042
CrystalFormer-mp20,formula_LaAsP3Se_group_4_000068_relaxed.cif,0.998755,-8.226874473398983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAsP3Se_group_4_000068_relaxed.cif,-0.81030715,LaAsP3Se_group_4_000068,3.1666666666666665,0.3726779962499649
CrystalFormer-mp20,formula_KVO3_group_13_000045_relaxed.cif,0.99694526,-9.974011799440436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KVO3_group_13_000045_relaxed.cif,-2.0809436,KVO3_group_13_000045,3.6,1.9595917942265426
CrystalFormer-mp20,formula_Li4CrO6_group_65_000041_relaxed.cif,-0.0008551404,-13.591383708370234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4CrO6_group_65_000041_relaxed.cif,-0.746174,Li4CrO6_group_65_000041,1.6363636363636365,0.77138921583987
CrystalFormer-mp20,formula_KWO4_group_121_000071_relaxed.cif,0.99602675,-0.0178065155351101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KWO4_group_121_000071_relaxed.cif,-2.1231015,KWO4_group_121_000071,2.6666666666666665,2.6246692913372702
CrystalFormer-mp20,formula_Li(WO4)2_group_82_000017_relaxed.cif,1.0002388,-1.5854140154110132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li(WO4)2_group_82_000017_relaxed.cif,-1.9197067,Li(WO4)2_group_82_000017,1.8181818181818181,1.3360853142453701
CrystalFormer-mp20,formula_Li8Mn(TeO2)2_group_2_000425_relaxed.cif,0.0009822994,-7.186457496109732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li8Mn(TeO2)2_group_2_000425_relaxed.cif,-1.2767531,Li8Mn(TeO2)2_group_2_000425,2.2666666666666666,0.9977753031397177
CrystalFormer-mp20,formula_Li2O2_group_221_000067_relaxed.cif,-0.0031117462,-6.829079937849525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2O2_group_221_000067_relaxed.cif,-1.3266186,Li2O2_group_221_000067,8.0,0.0
CrystalFormer-mp20,formula_Li2MnCr4(OF6)4_group_3_000020_relaxed.cif,1.0010911,-3.675016294894751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2MnCr4(OF6)4_group_3_000020_relaxed.cif,-2.2183182,Li2MnCr4(OF6)4_group_3_000020,2.057142857142857,1.3510389048613587
CrystalFormer-mp20,formula_Li6FeO6_group_182_000000_relaxed.cif,0.9985312,-9.152449147355656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li6FeO6_group_182_000000_relaxed.cif,-1.601366,Li6FeO6_group_182_000000,2.923076923076923,1.268647884805434
CrystalFormer-mp20,formula_Li2MnPO5_group_12_000524_relaxed.cif,0.99916613,-6.863613796410247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2MnPO5_group_12_000524_relaxed.cif,-2.0583632,Li2MnPO5_group_12_000524,1.6666666666666667,0.6666666666666666
CrystalFormer-mp20,formula_KYb3_group_176_000048_relaxed.cif,-0.002918385,-0.7798295510434514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KYb3_group_176_000048_relaxed.cif,0.04925041,KYb3_group_176_000048,6.0,0.0
CrystalFormer-mp20,formula_Li7MnO8_group_2_000201_relaxed.cif,0.9984237,-3.92526988188765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li7MnO8_group_2_000201_relaxed.cif,-1.7805123,Li7MnO8_group_2_000201,3.125,1.4086784586980805
CrystalFormer-mp20,formula_Li5Ca2Ti2V9(O5F2)2_group_5_000064_relaxed.cif,0.0012624897,-4.515076248026898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5Ca2Ti2V9(O5F2)2_group_5_000064_relaxed.cif,-2.1451652,Li5Ca2Ti2V9(O5F2)2_group_5_000064,2.8125,1.2358574958303243
CrystalFormer-mp20,formula_Li2NiO8_group_10_000001_relaxed.cif,0.99677753,-8.493851934278249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2NiO8_group_10_000001_relaxed.cif,-0.6179725,Li2NiO8_group_10_000001,2.0,1.5374122295716148
CrystalFormer-mp20,formula_LaCe2O4_group_71_000150_relaxed.cif,-9.074435e-05,-3.379996597406441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaCe2O4_group_71_000150_relaxed.cif,-3.5024908,LaCe2O4_group_71_000150,3.4285714285714284,0.9035079029052513
CrystalFormer-mp20,formula_Li3Ti2(FeO2)8_group_2_000029_relaxed.cif,0.99829805,-2.1547483533072858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Ti2(FeO2)8_group_2_000029_relaxed.cif,-2.1347075,Li3Ti2(FeO2)8_group_2_000029,3.3793103448275863,0.8057463065895119
CrystalFormer-mp20,formula_Li7MnV3CoO9_group_1_000294_relaxed.cif,0.9985912,-0.0738024710195368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li7MnV3CoO9_group_1_000294_relaxed.cif,-1.9781907,Li7MnV3CoO9_group_1_000294,2.9523809523809526,0.7221786137191952
CrystalFormer-mp20,formula_LaCeSeS2N_group_4_000078_relaxed.cif,-0.0017183647,-0.2501203376073793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaCeSeS2N_group_4_000078_relaxed.cif,-1.8496214,LaCeSeS2N_group_4_000078,2.1666666666666665,1.3437096247164249
CrystalFormer-mp20,formula_Li2DyCoO8_group_10_000014_relaxed.cif,0.99736214,-2.587090322414838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2DyCoO8_group_10_000014_relaxed.cif,-1.4852158,Li2DyCoO8_group_10_000014,2.1666666666666665,1.4043582955293932
CrystalFormer-mp20,formula_KSmZnCu_group_186_000064_relaxed.cif,-0.0027069673,-1.597777336551645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSmZnCu_group_186_000064_relaxed.cif,-0.09305029,KSmZnCu_group_186_000064,4.0,1.224744871391589
CrystalFormer-mp20,formula_Li17Mn6CuO12_group_2_000446_relaxed.cif,0.9979626,-4.133382025218329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li17Mn6CuO12_group_2_000446_relaxed.cif,-1.7292651,Li17Mn6CuO12_group_2_000446,3.2777777777777777,1.1207911667684451
CrystalFormer-mp20,formula_Li2Fe(PO2)4_group_5_000121_relaxed.cif,0.99949074,-0.8131850721823805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Fe(PO2)4_group_5_000121_relaxed.cif,-2.0724685,Li2Fe(PO2)4_group_5_000121,2.0,1.0327955589886444
CrystalFormer-mp20,formula_Li3Ca2Pr2Fe(GeO6)2_group_2_000214_relaxed.cif,-0.004455585,-2.5858261362376367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Ca2Pr2Fe(GeO6)2_group_2_000214_relaxed.cif,-2.2375934,Li3Ca2Pr2Fe(GeO6)2_group_2_000214,2.0,1.0
CrystalFormer-mp20,formula_Li2FeO6_group_10_000013_relaxed.cif,0.9955555,-8.905392014081682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2FeO6_group_10_000013_relaxed.cif,-1.0987508,Li2FeO6_group_10_000013,2.2222222222222223,2.249828525701843
CrystalFormer-mp20,formula_Li4Cu5(O4F5)2_group_2_000447_relaxed.cif,0.0011250451,-0.2474810714386797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4Cu5(O4F5)2_group_2_000447_relaxed.cif,-1.6045833,Li4Cu5(O4F5)2_group_2_000447,2.4444444444444446,1.030402055055078
CrystalFormer-mp20,formula_KScSi_group_72_000079_relaxed.cif,0.00025312603,-0.2458550372449807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KScSi_group_72_000079_relaxed.cif,-0.44102558,KScSi_group_72_000079,3.3333333333333335,0.9428090415820634
CrystalFormer-mp20,formula_Li3NiO6_group_10_000002_relaxed.cif,-0.0026249439,-19.976953668655167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3NiO6_group_10_000002_relaxed.cif,-0.421704,Li3NiO6_group_10_000002,2.4,1.1135528725660044
CrystalFormer-mp20,formula_Li3VIn(TeO14)2_group_3_000007_relaxed.cif,0.038556922,-2.125843073857756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3VIn(TeO14)2_group_3_000007_relaxed.cif,-0.8082558,Li3VIn(TeO14)2_group_3_000007,1.7714285714285714,1.071333329100153
CrystalFormer-mp20,formula_La3InN_group_221_000070_relaxed.cif,-0.0016775876,6.158626497319327e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La3InN_group_221_000070_relaxed.cif,-0.91129315,La3InN_group_221_000070,4.8,3.919183588453085
CrystalFormer-mp20,formula_LaCe4YO19_group_8_000089_relaxed.cif,0.009470772,-5.572733854045168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaCe4YO19_group_8_000089_relaxed.cif,-2.3847053,LaCe4YO19_group_8_000089,1.6,1.2649110640673518
CrystalFormer-mp20,formula_Li3MnO8_group_10_000021_relaxed.cif,0.001151558,-4.511731396037217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3MnO8_group_10_000021_relaxed.cif,-1.1722281,Li3MnO8_group_10_000021,2.0,1.8257418583505538
CrystalFormer-mp20,formula_Li4CoO14_group_2_000112_relaxed.cif,0.02714769,-0.5649426069108342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4CoO14_group_2_000112_relaxed.cif,-0.91086423,Li4CoO14_group_2_000112,1.894736842105263,1.4471291668281598
CrystalFormer-mp20,formula_KTbZn3Cu_group_38_000227_relaxed.cif,-0.0012370646,-3.082002944444916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KTbZn3Cu_group_38_000227_relaxed.cif,-0.23061207,KTbZn3Cu_group_38_000227,4.5,2.753785273643051
CrystalFormer-mp20,formula_Li14Mn(AsO4)2_group_2_000089_relaxed.cif,0.9973419,-2.310105873580345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li14Mn(AsO4)2_group_2_000089_relaxed.cif,-1.8203032,Li14Mn(AsO4)2_group_2_000089,3.2,1.2328828005937953
CrystalFormer-mp20,formula_Li3VCrCuO9_group_146_000024_relaxed.cif,1.0003667,-1.7429718910351255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3VCrCuO9_group_146_000024_relaxed.cif,-1.681767,Li3VCrCuO9_group_146_000024,2.4,1.4966629547095764
CrystalFormer-mp20,formula_KNdZn2S3_group_107_000048_relaxed.cif,0.00034452602,-2.864449251222275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KNdZn2S3_group_107_000048_relaxed.cif,-1.306503,KNdZn2S3_group_107_000048,5.714285714285714,1.6659862556700862
CrystalFormer-mp20,formula_Li3Fe2(OF3)2_group_12_000091_relaxed.cif,0.99893117,-5.8087676877015655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Fe2(OF3)2_group_12_000091_relaxed.cif,-2.6002934,Li3Fe2(OF3)2_group_12_000091,3.076923076923077,0.8284868934053083
CrystalFormer-mp20,formula_Li3CoS2(O2F)2_group_102_000010_relaxed.cif,0.99835515,-0.7420749824138881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3CoS2(O2F)2_group_102_000010_relaxed.cif,-1.4417797,Li3CoS2(O2F)2_group_102_000010,2.6666666666666665,2.0548046676563256
CrystalFormer-mp20,formula_Li3FeP2(O2F)2_group_2_000439_relaxed.cif,0.99972475,-3.633137360445135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3FeP2(O2F)2_group_2_000439_relaxed.cif,-2.4415076,Li3FeP2(O2F)2_group_2_000439,2.0,1.0801234497346435
CrystalFormer-mp20,formula_La2Pr4AlSi2Ag_group_72_000078_relaxed.cif,-0.00026090443,-1.896778802685918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Pr4AlSi2Ag_group_72_000078_relaxed.cif,-0.4276779,La2Pr4AlSi2Ag_group_72_000078,4.0,1.8973665961010275
CrystalFormer-mp20,formula_KWO7_group_46_000009_relaxed.cif,1.0001464,-1.7727158950905226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KWO7_group_46_000009_relaxed.cif,-1.3469126,KWO7_group_46_000009,2.0,1.699673171197595
CrystalFormer-mp20,formula_Li3(CuO5)2_group_12_000380_relaxed.cif,-0.00018004328,-1.374172347580061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3(CuO5)2_group_12_000380_relaxed.cif,-0.9571123,Li3(CuO5)2_group_12_000380,2.2666666666666666,1.611072796479276
CrystalFormer-mp20,formula_Li4CaSbTeWO13_group_1_000347_relaxed.cif,0.003684163,-4.1456895606096245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4CaSbTeWO13_group_1_000347_relaxed.cif,-1.6481671,Li4CaSbTeWO13_group_1_000347,2.0,1.0690449676496976
CrystalFormer-mp20,formula_LaSmInCu4BiSe4_group_107_000096_relaxed.cif,0.0015586317,-2.3437073142385594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaSmInCu4BiSe4_group_107_000096_relaxed.cif,-0.63868403,LaSmInCu4BiSe4_group_107_000096,3.6666666666666665,2.748737083745107
CrystalFormer-mp20,formula_Li4Cu5(O3F5)2_group_2_000292_relaxed.cif,0.0014949888,-3.300674707778728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4Cu5(O3F5)2_group_2_000292_relaxed.cif,-1.7565724,Li4Cu5(O3F5)2_group_2_000292,2.72,1.1142710621747296
CrystalFormer-mp20,formula_Li3Ni(PO2)4_group_5_000037_relaxed.cif,0.9994037,-1.861031217068948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Ni(PO2)4_group_5_000037_relaxed.cif,-2.1054523,Li3Ni(PO2)4_group_5_000037,1.875,0.8569568250501305
CrystalFormer-mp20,formula_Li3Ni3O8_group_12_000501_relaxed.cif,0.0008496009,-7.088434341536579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Ni3O8_group_12_000501_relaxed.cif,-0.98556376,Li3Ni3O8_group_12_000501,2.2857142857142856,1.4846149779161806
CrystalFormer-mp20,formula_Li5VCoCuNi3O8_group_10_000047_relaxed.cif,0.00021952763,-5.234135268273062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5VCoCuNi3O8_group_10_000047_relaxed.cif,-1.4750552,Li5VCoCuNi3O8_group_10_000047,3.5789473684210527,0.8153649149910351
CrystalFormer-mp20,formula_Li5F3_group_115_000042_relaxed.cif,0.99839556,-6.51157620925896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5F3_group_115_000042_relaxed.cif,-2.2777555,Li5F3_group_115_000042,2.0,1.224744871391589
CrystalFormer-mp20,formula_KNpS4_group_63_000186_relaxed.cif,0.005394809,-1.864170888835424e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KNpS4_group_63_000186_relaxed.cif,-1.2861239,KNpS4_group_63_000186,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_KOF_group_4_000071_relaxed.cif,0.99618506,-0.6180066192918985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KOF_group_4_000071_relaxed.cif,-1.6312826,KOF_group_4_000071,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Li2P_group_156_000174_relaxed.cif,0.0023104884,-5.1640612055961284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2P_group_156_000174_relaxed.cif,-0.69584787,Li2P_group_156_000174,3.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_KRbTi4V2(S12Cl)2_group_3_000018_relaxed.cif,0.99914706,-1.1039084854865615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KRbTi4V2(S12Cl)2_group_3_000018_relaxed.cif,-1.1822484,KRbTi4V2(S12Cl)2_group_3_000018,2.1176470588235294,1.5294117647058822
CrystalFormer-mp20,formula_Li3CoF8_group_10_000027_relaxed.cif,1.0008651,-6.230124195915627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3CoF8_group_10_000027_relaxed.cif,-2.2217863,Li3CoF8_group_10_000027,1.8333333333333333,1.0671873729054748
CrystalFormer-mp20,formula_KRbSCl2_group_186_000090_relaxed.cif,0.9996506,-2.591346992470484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KRbSCl2_group_186_000090_relaxed.cif,-1.4988524,KRbSCl2_group_186_000090,2.2,1.9390719429665315
CrystalFormer-mp20,formula_La2Ru5_group_87_000055_relaxed.cif,-0.0012079775,-1.8820087244992707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Ru5_group_87_000055_relaxed.cif,-0.1610071,La2Ru5_group_87_000055,4.571428571428571,2.1946130708196026
CrystalFormer-mp20,formula_Li6AsO_group_9_000078_relaxed.cif,-0.0021321103,-0.8346946555806535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li6AsO_group_9_000078_relaxed.cif,-0.9062052,Li6AsO_group_9_000078,2.625,2.595067436503337
CrystalFormer-mp20,formula_LaGa2S5_group_119_000068_relaxed.cif,-0.0009137392,-4.810335554612689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaGa2S5_group_119_000068_relaxed.cif,-1.176376,LaGa2S5_group_119_000068,4.0,3.1622776601683795
CrystalFormer-mp20,formula_LaPSe_group_4_000028_relaxed.cif,0.99939954,-7.464922358488653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaPSe_group_4_000028_relaxed.cif,-1.7308571,LaPSe_group_4_000028,5.333333333333333,2.8674417556808756
CrystalFormer-mp20,formula_KTbPrThTlHgBrCl3O2_group_6_000084_relaxed.cif,0.007810589,-0.9782429601092868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KTbPrThTlHgBrCl3O2_group_6_000084_relaxed.cif,-2.3852305,KTbPrThTlHgBrCl3O2_group_6_000084,2.75,1.4215601757693317
CrystalFormer-mp20,formula_Li3CuO10_group_12_000872_relaxed.cif,0.9929488,-24.474328587925665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3CuO10_group_12_000872_relaxed.cif,-0.7091925,Li3CuO10_group_12_000872,1.8571428571428572,1.1866605518454394
CrystalFormer-mp20,formula_Li8FeO6_group_2_000102_relaxed.cif,0.99500203,-1.0934236036696552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li8FeO6_group_2_000102_relaxed.cif,-1.9458048,Li8FeO6_group_2_000102,3.8666666666666667,0.8844332774281066
CrystalFormer-mp20,formula_Li3Fe2F8_group_10_000016_relaxed.cif,1.0000858,-17.826642440110327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Fe2F8_group_10_000016_relaxed.cif,-2.9050698,Li3Fe2F8_group_10_000016,3.076923076923077,1.3278981924332363
CrystalFormer-mp20,formula_LaAl2Sn_group_186_000135_relaxed.cif,0.001251813,-3.320760743136219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAl2Sn_group_186_000135_relaxed.cif,-0.28853163,LaAl2Sn_group_186_000135,4.25,4.548351349665063
CrystalFormer-mp20,formula_LaGdCu2(Bi2Sb)3_group_99_000058_relaxed.cif,0.0005966872,-1.3592467811167668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaGdCu2(Bi2Sb)3_group_99_000058_relaxed.cif,-0.3509082,LaGdCu2(Bi2Sb)3_group_99_000058,3.8461538461538463,3.0343204497409264
CrystalFormer-mp20,formula_Li4Ti2Co2CuO6_group_2_000167_relaxed.cif,0.9989592,-4.298682116228719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4Ti2Co2CuO6_group_2_000167_relaxed.cif,-1.9599351,Li4Ti2Co2CuO6_group_2_000167,3.066666666666667,0.8537498983243799
CrystalFormer-mp20,formula_Li2GaRuO6_group_216_000313_relaxed.cif,0.32333732,-7.419523349789623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2GaRuO6_group_216_000313_relaxed.cif,-1.4046495,Li2GaRuO6_group_216_000313,4.8,3.919183588453085
CrystalFormer-mp20,formula_LaCe22(Ga5Si)2_group_44_000148_relaxed.cif,-0.00011766702,-1.9908415810358069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaCe22(Ga5Si)2_group_44_000148_relaxed.cif,-0.38074392,LaCe22(Ga5Si)2_group_44_000148,3.6,2.4166091947189146
CrystalFormer-mp20,formula_Li5MnCoO6_group_10_000030_relaxed.cif,-0.0010262728,-6.430720049891105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5MnCoO6_group_10_000030_relaxed.cif,-1.6741958,Li5MnCoO6_group_10_000030,2.769230769230769,1.6245163139956058
CrystalFormer-mp20,formula_LaF3_group_4_000053_relaxed.cif,0.9989413,-1.2304442889361398e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaF3_group_4_000053_relaxed.cif,-4.48761,LaF3_group_4_000053,6.0,2.1213203435596424
CrystalFormer-mp20,formula_Li5CoO8_group_12_000504_relaxed.cif,0.0010432266,-6.360197099807739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5CoO8_group_12_000504_relaxed.cif,-1.2710388,Li5CoO8_group_12_000504,5.0,2.0
CrystalFormer-mp20,formula_KWO10_group_164_000205_relaxed.cif,0.9983276,-3.1176122722939046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KWO10_group_164_000205_relaxed.cif,-0.8476026,KWO10_group_164_000205,1.8333333333333333,1.8633899812498247
CrystalFormer-mp20,formula_Li6Mn4Co4O7_group_1_000085_relaxed.cif,0.9975302,-0.0435410495468243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li6Mn4Co4O7_group_1_000085_relaxed.cif,-1.3635305,Li6Mn4Co4O7_group_1_000085,2.6666666666666665,0.9920317455237931
CrystalFormer-mp20,formula_La3PrNdCr8C6N6O11_group_6_000101_relaxed.cif,0.0029862188,-1.028640131024939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La3PrNdCr8C6N6O11_group_6_000101_relaxed.cif,-0.85452425,La3PrNdCr8C6N6O11_group_6_000101,2.4285714285714284,1.554453772426908
CrystalFormer-mp20,formula_Li5Ti2CrFe(Ge2Sb)2_group_10_000062_relaxed.cif,0.0009846166,-2.9422560057451888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5Ti2CrFe(Ge2Sb)2_group_10_000062_relaxed.cif,-0.28319907,Li5Ti2CrFe(Ge2Sb)2_group_10_000062,4.4,2.184795947756525
CrystalFormer-mp20,formula_LaS2_group_186_000074_relaxed.cif,0.9975208,-4.941704629653144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaS2_group_186_000074_relaxed.cif,-2.1501625,LaS2_group_186_000074,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_LaSi3_group_150_000011_relaxed.cif,0.0007766858,-0.7194347554549733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaSi3_group_150_000011_relaxed.cif,-0.26851732,LaSi3_group_150_000011,5.5,2.598076211353316
CrystalFormer-mp20,formula_Li3(NiO3)2_group_2_000348_relaxed.cif,1.0199988,-3.0037980251800684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3(NiO3)2_group_2_000348_relaxed.cif,-1.1363478,Li3(NiO3)2_group_2_000348,2.4545454545454546,1.3726971700492272
CrystalFormer-mp20,formula_Li3FeP4(O3F)2_group_5_000114_relaxed.cif,1.0009356,-0.1751294983463368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3FeP4(O3F)2_group_5_000114_relaxed.cif,-2.067963,Li3FeP4(O3F)2_group_5_000114,1.75,0.9682458365518543
CrystalFormer-mp20,formula_Li2MoO8_group_82_000020_relaxed.cif,0.9992467,-0.2786532491053566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2MoO8_group_82_000020_relaxed.cif,-1.2362511,Li2MoO8_group_82_000020,2.1818181818181817,2.16661368869327
CrystalFormer-mp20,formula_Li7V2Cr4CoS10_group_3_000019_relaxed.cif,0.0006026402,-0.6921700757706861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li7V2Cr4CoS10_group_3_000019_relaxed.cif,-1.0877804,Li7V2Cr4CoS10_group_3_000019,3.6666666666666665,1.3743685418725535
CrystalFormer-mp20,formula_La6NiRh_group_148_000152_relaxed.cif,-0.0018103421,-0.2707333528805573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La6NiRh_group_148_000152_relaxed.cif,-0.3374239,La6NiRh_group_148_000152,3.0,1.7320508075688772
CrystalFormer-mp20,formula_La5Cu_group_193_000038_relaxed.cif,-0.000719551,-1.5070098881259976e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La5Cu_group_193_000038_relaxed.cif,-0.023122802,La5Cu_group_193_000038,4.0,2.0
CrystalFormer-mp20,formula_La7Ce7(NdAl8)2_group_8_000091_relaxed.cif,0.0005949959,-1.1090166882969097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La7Ce7(NdAl8)2_group_8_000091_relaxed.cif,-0.34145206,La7Ce7(NdAl8)2_group_8_000091,4.25,1.6393596310755
CrystalFormer-mp20,formula_La2Ce2GaNiAs2_group_187_000052_relaxed.cif,-0.0009505898,-2.1749728201637426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Ce2GaNiAs2_group_187_000052_relaxed.cif,-0.8123672,La2Ce2GaNiAs2_group_187_000052,3.5,1.8708286933869707
CrystalFormer-mp20,formula_LaSe4_group_88_000042_relaxed.cif,-0.002072893,-1.3793332239286764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaSe4_group_88_000042_relaxed.cif,-1.2116827,LaSe4_group_88_000042,6.4,0.7999999999999999
CrystalFormer-mp20,formula_Li3Gd6Ni5(SO10)2_group_2_000377_relaxed.cif,0.9994582,-5.481328929518823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Gd6Ni5(SO10)2_group_2_000377_relaxed.cif,-1.9470369,Li3Gd6Ni5(SO10)2_group_2_000377,2.5555555555555554,1.9499920860871383
CrystalFormer-mp20,formula_KTmLu2Al5CrSi2BMo_group_38_000081_relaxed.cif,0.0010287985,-14.110499652552404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KTmLu2Al5CrSi2BMo_group_38_000081_relaxed.cif,0.121360034,KTmLu2Al5CrSi2BMo_group_38_000081,5.714285714285714,3.7688302737922625
CrystalFormer-mp20,formula_La2Fe3Si2_group_115_000015_relaxed.cif,5.7522207e-05,-1.5895241501808304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Fe3Si2_group_115_000015_relaxed.cif,-0.13355769,La2Fe3Si2_group_115_000015,5.142857142857143,3.1815796359028696
CrystalFormer-mp20,formula_LaMnBiO3_group_4_000088_relaxed.cif,0.002454847,-1.3681233220817213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaMnBiO3_group_4_000088_relaxed.cif,-2.3607624,LaMnBiO3_group_4_000088,2.5,1.6072751268321592
CrystalFormer-mp20,formula_La3UCrFeCuWO18_group_146_000051_relaxed.cif,0.9996979,-2.922126287335138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La3UCrFeCuWO18_group_146_000051_relaxed.cif,-2.1131604,La3UCrFeCuWO18_group_146_000051,2.1923076923076925,1.7763235751931519
CrystalFormer-mp20,formula_Li2F_group_15_000180_relaxed.cif,0.99756753,-4.105769023003566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2F_group_15_000180_relaxed.cif,-2.244224,Li2F_group_15_000180,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Li4Mn3V2CuSi2As2(P2O9)2_group_5_000188_relaxed.cif,1.0002048,-2.791888078351748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4Mn3V2CuSi2As2(P2O9)2_group_5_000188_relaxed.cif,-2.0708573,Li4Mn3V2CuSi2As2(P2O9)2_group_5_000188,2.3055555555555554,1.8829563700091474
CrystalFormer-mp20,formula_LaAl3(Sn3O2)2_group_204_000088_relaxed.cif,-0.0018781982,-7.333897975273613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAl3(Sn3O2)2_group_204_000088_relaxed.cif,-0.22231661,LaAl3(Sn3O2)2_group_204_000088,3.0,2.2677868380553634
CrystalFormer-mp20,formula_Li3(FeO3)2_group_163_000003_relaxed.cif,-0.0004440546,-6.961471505071292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3(FeO3)2_group_163_000003_relaxed.cif,-1.710377,Li3(FeO3)2_group_163_000003,4.545454545454546,1.7248787237282068
CrystalFormer-mp20,formula_Li(FeO3)2_group_12_000145_relaxed.cif,0.995975,-0.0297131789118437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li(FeO3)2_group_12_000145_relaxed.cif,-1.2091248,Li(FeO3)2_group_12_000145,2.0,1.4907119849998598
CrystalFormer-mp20,formula_Li3Fe3O10_group_12_000412_relaxed.cif,0.0018002652,-8.250928367375735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Fe3O10_group_12_000412_relaxed.cif,-1.1587229,Li3Fe3O10_group_12_000412,2.125,1.1110243021644486
CrystalFormer-mp20,formula_LaCe4YO20_group_8_000281_relaxed.cif,0.2550138,-4.34379953025902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaCe4YO20_group_8_000281_relaxed.cif,-2.4746482,LaCe4YO20_group_8_000281,1.3461538461538463,0.6165853669954385
CrystalFormer-mp20,formula_La2Cu_group_64_000006_relaxed.cif,-0.0011552498,-3.837218638051101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Cu_group_64_000006_relaxed.cif,-0.10558714,La2Cu_group_64_000006,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Li5MnO12_group_2_000007_relaxed.cif,0.9982171,-2.165887501833647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5MnO12_group_2_000007_relaxed.cif,-1.2739818,Li5MnO12_group_2_000007,1.8888888888888888,1.3286956381223776
CrystalFormer-mp20,formula_K_group_19_000013_relaxed.cif,-0.0050085485,-0.1069446436805567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_K_group_19_000013_relaxed.cif,0.008032948,K_group_19_000013,10.0,0.0
CrystalFormer-mp20,formula_KWS3_group_26_000021_relaxed.cif,0.99668443,-0.2356057753566704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KWS3_group_26_000021_relaxed.cif,-1.1690084,KWS3_group_26_000021,3.4,3.0066592756745814
CrystalFormer-mp20,formula_Li4NiN4_group_215_000020_relaxed.cif,0.99634194,-2.654094542087696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4NiN4_group_215_000020_relaxed.cif,-0.09054356,Li4NiN4_group_215_000020,2.6666666666666665,1.4907119849998598
CrystalFormer-mp20,formula_Li2Mn(PO4)2_group_5_000056_relaxed.cif,1.0009177,-4.034032715742763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Mn(PO4)2_group_5_000056_relaxed.cif,-2.2583654,Li2Mn(PO4)2_group_5_000056,2.076923076923077,1.2064913185660093
CrystalFormer-mp20,formula_Li2Ti7NiS12_group_10_000010_relaxed.cif,0.0003572777,-5.0070059008694345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Ti7NiS12_group_10_000010_relaxed.cif,-1.5669678,Li2Ti7NiS12_group_10_000010,4.2727272727272725,1.28564869306645
CrystalFormer-mp20,formula_La2Nd10Ga8(SiO)3_group_44_000092_relaxed.cif,0.0009445287,-5.738427691324889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Nd10Ga8(SiO)3_group_44_000092_relaxed.cif,-1.1080298,La2Nd10Ga8(SiO)3_group_44_000092,2.9615384615384617,1.8908843928125931
CrystalFormer-mp20,formula_Li3Fe(P2O5)2_group_5_000109_relaxed.cif,0.99917066,-0.1339516981172893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Fe(P2O5)2_group_5_000109_relaxed.cif,-2.309264,Li3Fe(P2O5)2_group_5_000109,1.8888888888888888,0.9362388636862621
CrystalFormer-mp20,formula_Li2Ti4NiO4_group_10_000017_relaxed.cif,0.0014386848,-4.181668062877119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Ti4NiO4_group_10_000017_relaxed.cif,-1.5057614,Li2Ti4NiO4_group_10_000017,2.5454545454545454,0.7820295697311479
CrystalFormer-mp20,formula_Li5Mn3(PO5)2_group_2_000170_relaxed.cif,0.9990486,-6.47529849204967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5Mn3(PO5)2_group_2_000170_relaxed.cif,-2.2224526,Li5Mn3(PO5)2_group_2_000170,2.7,1.2288205727444508
CrystalFormer-mp20,formula_Li5TiCoO4_group_10_000025_relaxed.cif,-0.0003950782,-3.2127456704554183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5TiCoO4_group_10_000025_relaxed.cif,-1.9482131,Li5TiCoO4_group_10_000025,3.6363636363636362,1.1499191491521379
CrystalFormer-mp20,formula_LaSbSe2_group_4_000050_relaxed.cif,-0.0010854714,-0.1408665234225208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaSbSe2_group_4_000050_relaxed.cif,-1.4154814,LaSbSe2_group_4_000050,4.25,0.4330127018922193
CrystalFormer-mp20,formula_La2InPd5_group_123_000128_relaxed.cif,-0.001049526,-0.2154200692369307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2InPd5_group_123_000128_relaxed.cif,-0.74754024,La2InPd5_group_123_000128,7.0,1.7320508075688772
CrystalFormer-mp20,formula_LaTb2TmN2O3_group_36_000133_relaxed.cif,1.0007458,-3.019448982036406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaTb2TmN2O3_group_36_000133_relaxed.cif,-2.8297522,LaTb2TmN2O3_group_36_000133,3.2222222222222223,1.0304020550550783
CrystalFormer-mp20,formula_Li3FeO8_group_12_000613_relaxed.cif,0.997679,-6.574963141310911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3FeO8_group_12_000613_relaxed.cif,-0.99891186,Li3FeO8_group_12_000613,1.8333333333333333,1.0671873729054748
CrystalFormer-mp20,formula_La2InGa2Fe2CoNi_group_47_000036_relaxed.cif,-0.00042174011,-1.23339135073497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2InGa2Fe2CoNi_group_47_000036_relaxed.cif,-0.31395596,La2InGa2Fe2CoNi_group_47_000036,5.555555555555555,2.753224820747526
CrystalFormer-mp20,formula_Li2MnO6_group_163_000016_relaxed.cif,0.00307329,-1.679783427295297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2MnO6_group_163_000016_relaxed.cif,-0.9152039,Li2MnO6_group_163_000016,2.6666666666666665,2.357022603955158
CrystalFormer-mp20,formula_Li3V4CoO10_group_10_000022_relaxed.cif,0.9971659,-5.95638361914063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3V4CoO10_group_10_000022_relaxed.cif,-2.0711677,Li3V4CoO10_group_10_000022,3.111111111111111,1.1967032904743342
CrystalFormer-mp20,formula_La2Eu2GaSi3_group_187_000085_relaxed.cif,-0.0005921684,-2.635743787618189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Eu2GaSi3_group_187_000085_relaxed.cif,-0.68165517,La2Eu2GaSi3_group_187_000085,4.5,1.5
CrystalFormer-mp20,formula_KS4_group_63_000645_relaxed.cif,0.0012213886,-3.188396687809276e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KS4_group_63_000645_relaxed.cif,-0.6696744,KS4_group_63_000645,2.4,2.8000000000000003
CrystalFormer-mp20,formula_La2Al3_group_55_000021_relaxed.cif,0.0003296137,-5.190966493568001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Al3_group_55_000021_relaxed.cif,-0.30450904,La2Al3_group_55_000021,6.0,3.5777087639996634
CrystalFormer-mp20,formula_KSrBMoWClO4_group_4_000094_relaxed.cif,0.9972955,-0.0815947269877896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSrBMoWClO4_group_4_000094_relaxed.cif,-1.7902638,KSrBMoWClO4_group_4_000094,1.6,0.7999999999999999
CrystalFormer-mp20,formula_Li3NiO8_group_10_000020_relaxed.cif,9.4976276e-05,-5.872870908365703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3NiO8_group_10_000020_relaxed.cif,-0.81753254,Li3NiO8_group_10_000020,1.6666666666666667,1.1055415967851332
CrystalFormer-mp20,formula_La(CeS4)2_group_139_000297_relaxed.cif,0.99997795,-4.294960595432076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La(CeS4)2_group_139_000297_relaxed.cif,-1.7828842,La(CeS4)2_group_139_000297,3.6363636363636362,1.6663911618021232
CrystalFormer-mp20,formula_LaO3_group_8_000210_relaxed.cif,0.9990175,-10.821806682896302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaO3_group_8_000210_relaxed.cif,-2.0240724,LaO3_group_8_000210,3.0,2.9154759474226504
CrystalFormer-mp20,formula_LaNd2Cu2S5_group_107_000074_relaxed.cif,0.00077858195,-5.511499917091284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaNd2Cu2S5_group_107_000074_relaxed.cif,-1.329663,LaNd2Cu2S5_group_107_000074,3.0,2.0
CrystalFormer-mp20,formula_Li4MnFe2OF6_group_1_000355_relaxed.cif,1.0003403,-0.1963212279708439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4MnFe2OF6_group_1_000355_relaxed.cif,-2.5835052,Li4MnFe2OF6_group_1_000355,3.357142857142857,1.3942300925673667
CrystalFormer-mp20,formula_Li6CuO6_group_146_000027_relaxed.cif,0.99940026,-3.2069411045827287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li6CuO6_group_146_000027_relaxed.cif,-1.2637143,Li6CuO6_group_146_000027,2.769230769230769,1.7166087388016458
CrystalFormer-mp20,formula_KS_group_55_000020_relaxed.cif,0.99691176,-1.1658822390713522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KS_group_55_000020_relaxed.cif,-1.1826656,KS_group_55_000020,3.5,2.5
CrystalFormer-mp20,formula_KV_group_167_000060_relaxed.cif,-0.0013667569,-1.7336101976908629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KV_group_167_000060_relaxed.cif,1.4608014,KV_group_167_000060,6.0,0.0
CrystalFormer-mp20,formula_La2CuO2_group_102_000009_relaxed.cif,0.004333742,-2.1580486311892506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2CuO2_group_102_000009_relaxed.cif,-2.5276184,La2CuO2_group_102_000009,4.8,1.6
CrystalFormer-mp20,formula_Li2MnO4_group_10_000004_relaxed.cif,0.032507293,-7.122491840066917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2MnO4_group_10_000004_relaxed.cif,-1.5146346,Li2MnO4_group_10_000004,2.0,0.9258200997725514
CrystalFormer-mp20,formula_LaRuO2_group_84_000000_relaxed.cif,0.004576981,-0.9698934595859718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaRuO2_group_84_000000_relaxed.cif,-1.9914514,LaRuO2_group_84_000000,2.5,1.5
CrystalFormer-mp20,formula_La2YCuO8_group_46_000029_relaxed.cif,0.9995297,-1.466879950171014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2YCuO8_group_46_000029_relaxed.cif,-2.4804077,La2YCuO8_group_46_000029,2.3333333333333335,1.5456030825826175
CrystalFormer-mp20,formula_La3PrNd6Al2Cr2(Si2B)2_group_38_000311_relaxed.cif,0.00042935833,-3.683777984285369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La3PrNd6Al2Cr2(Si2B)2_group_38_000311_relaxed.cif,-0.42717746,La3PrNd6Al2Cr2(Si2B)2_group_38_000311,2.9,1.5132745950421556
CrystalFormer-mp20,formula_KSrSi5_group_119_000077_relaxed.cif,0.0030049607,-4.645411814288427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSrSi5_group_119_000077_relaxed.cif,0.45194235,KSrSi5_group_119_000077,4.571428571428571,0.7284313590846835
CrystalFormer-mp20,formula_KS2_group_138_000001_relaxed.cif,0.0035237707,-1.6217802412411355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KS2_group_138_000001_relaxed.cif,-0.9079524,KS2_group_138_000001,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Li10MnVCoO7F_group_1_000360_relaxed.cif,0.9979675,-0.1033446699926772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li10MnVCoO7F_group_1_000360_relaxed.cif,-1.9989231,Li10MnVCoO7F_group_1_000360,3.142857142857143,1.0816968277714807
CrystalFormer-mp20,formula_Li2GaPt_group_216_000142_relaxed.cif,-0.0026475452,8.763617711509805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2GaPt_group_216_000142_relaxed.cif,-0.64510375,Li2GaPt_group_216_000142,8.0,0.0
CrystalFormer-mp20,formula_KVSe4_group_113_000010_relaxed.cif,0.0006783344,-3.035833614154585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KVSe4_group_113_000010_relaxed.cif,-0.8753822,KVSe4_group_113_000010,1.6666666666666667,0.4714045207910317
CrystalFormer-mp20,formula_LaTb2Y2TmN4O3_group_36_000093_relaxed.cif,1.0000017,-1.912644948339553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaTb2Y2TmN4O3_group_36_000093_relaxed.cif,-2.2950838,LaTb2Y2TmN4O3_group_36_000093,3.230769230769231,1.1200169060431568
CrystalFormer-mp20,formula_Li2CuPO5_group_2_000435_relaxed.cif,0.9701159,-0.5609685786368416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2CuPO5_group_2_000435_relaxed.cif,-2.1100037,Li2CuPO5_group_2_000435,2.4444444444444446,1.3425606637327303
CrystalFormer-mp20,formula_Li11MnVCoO6F_group_1_000097_relaxed.cif,0.9981773,-0.458228083319706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li11MnVCoO6F_group_1_000097_relaxed.cif,-1.7280873,Li11MnVCoO6F_group_1_000097,3.1904761904761907,1.3316315670580536
CrystalFormer-mp20,formula_KTl2Sn13_group_87_000032_relaxed.cif,-2.8219074e-05,-0.9878295919466604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KTl2Sn13_group_87_000032_relaxed.cif,-0.05105406,KTl2Sn13_group_87_000032,5.5,1.9364916731037085
CrystalFormer-mp20,formula_Li4MnFe2CoOF6_group_1_000190_relaxed.cif,1.0001913,-0.2584086689741608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4MnFe2CoOF6_group_1_000190_relaxed.cif,-2.322116,Li4MnFe2CoOF6_group_1_000190,2.466666666666667,1.0241527663824812
CrystalFormer-mp20,formula_Li3(Ni2O5)2_group_12_000814_relaxed.cif,-0.0005583465,-7.304167835014424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3(Ni2O5)2_group_12_000814_relaxed.cif,-0.67638195,Li3(Ni2O5)2_group_12_000814,2.588235294117647,1.4974025954538654
CrystalFormer-mp20,formula_La2Ge_group_43_000000_relaxed.cif,-0.00077169016,-0.991015327226367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Ge_group_43_000000_relaxed.cif,-0.63918895,La2Ge_group_43_000000,4.0,1.4142135623730951
CrystalFormer-mp20,formula_LaAlGa4Ge_group_119_000043_relaxed.cif,0.0005636066,-5.508606299257862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAlGa4Ge_group_119_000043_relaxed.cif,-0.24646753,LaAlGa4Ge_group_119_000043,2.857142857142857,1.7261494247992246
CrystalFormer-mp20,formula_La4Rh_group_136_000048_relaxed.cif,-0.0011060946,-1.5997397050483082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La4Rh_group_136_000048_relaxed.cif,-0.41129422,La4Rh_group_136_000048,1.6,1.2
CrystalFormer-mp20,formula_Li3V3O10_group_12_000203_relaxed.cif,0.99922526,-11.877289860469016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3V3O10_group_12_000203_relaxed.cif,-2.005155,Li3V3O10_group_12_000203,2.5,1.7320508075688772
CrystalFormer-mp20,formula_KSbO6_group_166_000740_relaxed.cif,1.0020931,-4.563926378458409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSbO6_group_166_000740_relaxed.cif,-0.5875387,KSbO6_group_166_000740,3.75,1.299038105676658
CrystalFormer-mp20,formula_Li2RuO4_group_87_000014_relaxed.cif,0.9997184,-5.35992319376188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2RuO4_group_87_000014_relaxed.cif,-1.7792702,Li2RuO4_group_87_000014,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_KVS4_group_141_000127_relaxed.cif,0.0002959743,-1.6428396365950984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KVS4_group_141_000127_relaxed.cif,-0.99044526,KVS4_group_141_000127,4.0,3.6514837167011076
CrystalFormer-mp20,formula_Li3FeSi4(P3O7)2_group_5_000028_relaxed.cif,0.9995189,-3.680925172963075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3FeSi4(P3O7)2_group_5_000028_relaxed.cif,-1.8077545,Li3FeSi4(P3O7)2_group_5_000028,2.0714285714285716,0.6507452556531642
CrystalFormer-mp20,formula_Li4CrO4_group_12_000528_relaxed.cif,0.57594097,-10.71905983179069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4CrO4_group_12_000528_relaxed.cif,-1.9111031,Li4CrO4_group_12_000528,4.444444444444445,1.1653431646335017
CrystalFormer-mp20,formula_Li5Cu(O3F2)2_group_12_000354_relaxed.cif,0.99645877,-7.541982080979193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5Cu(O3F2)2_group_12_000354_relaxed.cif,-1.7416729,Li5Cu(O3F2)2_group_12_000354,2.375,1.3635890143294642
CrystalFormer-mp20,formula_Li2Be4Cu_group_87_000037_relaxed.cif,0.0010857992,-7.019186029106827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Be4Cu_group_87_000037_relaxed.cif,0.037713647,Li2Be4Cu_group_87_000037,4.571428571428571,3.1558174334820746
CrystalFormer-mp20,formula_LaCeNd5GaSi8GeS_group_38_000319_relaxed.cif,0.00013620406,-2.090425931223788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaCeNd5GaSi8GeS_group_38_000319_relaxed.cif,-0.7587316,LaCeNd5GaSi8GeS_group_38_000319,2.8333333333333335,1.0671873729054746
CrystalFormer-mp20,formula_Li3Co3O8_group_12_000017_relaxed.cif,0.0024646446,-5.226904157452656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Co3O8_group_12_000017_relaxed.cif,-1.3520677,Li3Co3O8_group_12_000017,2.5714285714285716,1.4498416521560313
CrystalFormer-mp20,formula_Li5Ti4Ni3O22_group_2_000088_relaxed.cif,0.99792147,-5.09749829379432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5Ti4Ni3O22_group_2_000088_relaxed.cif,-1.6695166,Li5Ti4Ni3O22_group_2_000088,2.5294117647058822,1.218371481012234
CrystalFormer-mp20,formula_Li4V(P2O5)2_group_5_000169_relaxed.cif,0.9993422,-2.538603014951417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4V(P2O5)2_group_5_000169_relaxed.cif,-2.3959384,Li4V(P2O5)2_group_5_000169,1.7894736842105263,0.7663273567663702
CrystalFormer-mp20,formula_Li5Ni3O4_group_10_000059_relaxed.cif,0.9978535,-9.694458043866735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5Ni3O4_group_10_000059_relaxed.cif,-1.1978322,Li5Ni3O4_group_10_000059,3.1666666666666665,1.0671873729054746
CrystalFormer-mp20,formula_Li2Sn_group_15_000067_relaxed.cif,0.0017511994,-1.0813204463480637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Sn_group_15_000067_relaxed.cif,-0.35292858,Li2Sn_group_15_000067,8.0,2.8284271247461903
CrystalFormer-mp20,formula_Li4YCoF6_group_1_000288_relaxed.cif,0.99995553,-0.3187087113668715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4YCoF6_group_1_000288_relaxed.cif,-3.0933065,Li4YCoF6_group_1_000288,2.5,0.8660254037844386
CrystalFormer-mp20,formula_Li6NiO4_group_10_000018_relaxed.cif,0.9997339,-5.01756253472644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li6NiO4_group_10_000018_relaxed.cif,-1.6018573,Li6NiO4_group_10_000018,2.5454545454545454,0.7820295697311479
CrystalFormer-mp20,formula_Li4Ge2SbAsO3F2_group_9_000081_relaxed.cif,0.99881935,-2.39393994959595e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4Ge2SbAsO3F2_group_9_000081_relaxed.cif,-1.8551362,Li4Ge2SbAsO3F2_group_9_000081,2.4615384615384617,0.9294650748918902
CrystalFormer-mp20,formula_Li2MgCdTePbSe2_group_9_000069_relaxed.cif,0.99582696,-0.8516269436267635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2MgCdTePbSe2_group_9_000069_relaxed.cif,-0.9474175,Li2MgCdTePbSe2_group_9_000069,3.0,0.8660254037844386
CrystalFormer-mp20,formula_Li3TiMn2O11_group_1_000065_relaxed.cif,0.9989127,-0.7842974465452319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3TiMn2O11_group_1_000065_relaxed.cif,-1.7531309,Li3TiMn2O11_group_1_000065,2.235294117647059,1.164646463130784
CrystalFormer-mp20,formula_Li5TaV2Cr3O24_group_3_000023_relaxed.cif,0.9986664,-3.399107799613593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5TaV2Cr3O24_group_3_000023_relaxed.cif,-1.5302225,Li5TaV2Cr3O24_group_3_000023,2.1714285714285713,1.4635712542703652
CrystalFormer-mp20,formula_LaNd2SiAs_group_108_000002_relaxed.cif,-0.00095142797,-1.870571723097345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaNd2SiAs_group_108_000002_relaxed.cif,-0.9816445,LaNd2SiAs_group_108_000002,3.6,1.3564659966250538
CrystalFormer-mp20,formula_Li11CoSn8_group_10_000024_relaxed.cif,0.000835184,-2.8601511059170264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li11CoSn8_group_10_000024_relaxed.cif,-0.27204788,Li11CoSn8_group_10_000024,5.7,2.5317977802344322
CrystalFormer-mp20,formula_LaPr2NdSmCu6Se15S2_group_8_000006_relaxed.cif,1.0004773,-1.003955464998184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaPr2NdSmCu6Se15S2_group_8_000006_relaxed.cif,-1.115435,LaPr2NdSmCu6Se15S2_group_8_000006,2.7857142857142856,1.5665508713900935
CrystalFormer-mp20,formula_KSmS2_group_59_000056_relaxed.cif,0.99862623,-9.754604477950057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSmS2_group_59_000056_relaxed.cif,-2.0900698,KSmS2_group_59_000056,4.5,1.5
CrystalFormer-mp20,formula_Li2Fe_group_15_000359_relaxed.cif,-0.004091367,-1.0432500697467304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Fe_group_15_000359_relaxed.cif,0.13247639,Li2Fe_group_15_000359,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Li2NiO6_group_10_000000_relaxed.cif,1.000204,-24.050378455979004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2NiO6_group_10_000000_relaxed.cif,-0.89868474,Li2NiO6_group_10_000000,3.111111111111111,1.6629588385661962
CrystalFormer-mp20,formula_KSb(SO3)2_group_147_000018_relaxed.cif,0.9955158,-4.174463152790512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSb(SO3)2_group_147_000018_relaxed.cif,-1.8750005,KSb(SO3)2_group_147_000018,2.4,1.9595917942265424
CrystalFormer-mp20,formula_Li5MnO8_group_12_000210_relaxed.cif,0.0012786724,-5.413763497044819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5MnO8_group_12_000210_relaxed.cif,-1.4120306,Li5MnO8_group_12_000210,5.0,1.3093073414159542
CrystalFormer-mp20,formula_LaS4_group_63_000394_relaxed.cif,0.00047471002,-0.2943354643507451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaS4_group_63_000394_relaxed.cif,-1.4914418,LaS4_group_63_000394,2.4,2.8000000000000003
CrystalFormer-mp20,formula_Li3Fe2(OF)4_group_12_000933_relaxed.cif,0.99954903,-4.658000199456976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Fe2(OF)4_group_12_000933_relaxed.cif,-1.9220743,Li3Fe2(OF)4_group_12_000933,2.4615384615384617,1.1512791959304434
CrystalFormer-mp20,formula_LaAsSe2_group_4_000104_relaxed.cif,0.9972837,-0.1095298502221667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAsSe2_group_4_000104_relaxed.cif,-1.3584261,LaAsSe2_group_4_000104,3.25,3.344772040064913
CrystalFormer-mp20,formula_La6Ru_group_148_000215_relaxed.cif,0.00085034966,-9.693695543537845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La6Ru_group_148_000215_relaxed.cif,-0.16575201,La6Ru_group_148_000215,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_Li2TiO4_group_2_000160_relaxed.cif,0.9993473,-4.365740442480739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2TiO4_group_2_000160_relaxed.cif,-2.3948412,Li2TiO4_group_2_000160,3.5714285714285716,1.761261143705422
CrystalFormer-mp20,formula_LaAl8_group_139_000771_relaxed.cif,0.0006657094,-4.288498057762798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaAl8_group_139_000771_relaxed.cif,-0.186338,LaAl8_group_139_000771,5.777777777777778,0.9162456945817024
CrystalFormer-mp20,formula_Li3CuO3_group_146_000006_relaxed.cif,0.9970484,-1.5137929497521805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3CuO3_group_146_000006_relaxed.cif,-1.5190029,Li3CuO3_group_146_000006,1.7142857142857142,0.699854212223765
CrystalFormer-mp20,formula_LaCuSb_group_129_000043_relaxed.cif,-0.00022006035,-2.062093341212838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaCuSb_group_129_000043_relaxed.cif,-0.67869866,LaCuSb_group_129_000043,6.666666666666667,1.8856180831641267
CrystalFormer-mp20,formula_LaSe_group_4_000102_relaxed.cif,-0.00031642988,-8.395229006231272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaSe_group_4_000102_relaxed.cif,-2.154173,LaSe_group_4_000102,6.0,0.0
CrystalFormer-mp20,formula_Li2YErCd2Se2SO4_group_8_000078_relaxed.cif,0.9971782,-1.8545709300566489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2YErCd2Se2SO4_group_8_000078_relaxed.cif,-2.084592,Li2YErCd2Se2SO4_group_8_000078,2.1538461538461537,1.2307692307692308
CrystalFormer-mp20,formula_La2Al7Cu3Mo4_group_47_000042_relaxed.cif,0.0008765757,-6.632222552770137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2Al7Cu3Mo4_group_47_000042_relaxed.cif,-0.07642368,La2Al7Cu3Mo4_group_47_000042,2.75,0.9013878188659973
CrystalFormer-mp20,formula_Li3Sc2FeO10_group_12_000327_relaxed.cif,0.99825203,-1.6306739949642788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Sc2FeO10_group_12_000327_relaxed.cif,-1.8445249,Li3Sc2FeO10_group_12_000327,2.25,1.3919410907075054
CrystalFormer-mp20,formula_Li2Mn3O10_group_12_000134_relaxed.cif,0.99379516,-1.8755807873948311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Mn3O10_group_12_000134_relaxed.cif,-1.5245817,Li2Mn3O10_group_12_000134,2.6666666666666665,1.3498971154211061
CrystalFormer-mp20,formula_La2NiSn_group_43_000012_relaxed.cif,-0.00024214387,-1.451046257459716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2NiSn_group_43_000012_relaxed.cif,-0.54513186,La2NiSn_group_43_000012,3.0,2.0
CrystalFormer-mp20,formula_Li3Cr2FeS12_group_12_000643_relaxed.cif,0.8675878,-7.575381895240424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Cr2FeS12_group_12_000643_relaxed.cif,-0.88014483,Li3Cr2FeS12_group_12_000643,1.8888888888888888,0.8089010988089465
CrystalFormer-mp20,formula_KU3Te7As_group_38_000220_relaxed.cif,0.0008899756,-1.4116252209776452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KU3Te7As_group_38_000220_relaxed.cif,-1.2963911,KU3Te7As_group_38_000220,4.083333333333333,2.0190069065976197
CrystalFormer-mp20,formula_Li4NiO6_group_10_000007_relaxed.cif,0.99976444,-6.24133065483516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li4NiO6_group_10_000007_relaxed.cif,-1.3833085,Li4NiO6_group_10_000007,2.909090909090909,1.5640591394622958
CrystalFormer-mp20,formula_Li(FeO2)2_group_2_000132_relaxed.cif,0.0020990893,-4.881579517407237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li(FeO2)2_group_2_000132_relaxed.cif,-1.5416168,Li(FeO2)2_group_2_000132,3.4285714285714284,1.5907898179514348
CrystalFormer-mp20,formula_Li3VFeF4_group_3_000025_relaxed.cif,0.00028104335,-2.277809566427988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3VFeF4_group_3_000025_relaxed.cif,-2.4112067,Li3VFeF4_group_3_000025,2.6666666666666665,0.6666666666666666
CrystalFormer-mp20,formula_Li2Si_group_182_000003_relaxed.cif,0.00072716177,-4.053947984789819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Si_group_182_000003_relaxed.cif,-0.025358066,Li2Si_group_182_000003,10.0,1.4142135623730951
CrystalFormer-mp20,formula_Li3NbVCuO8_group_34_000001_relaxed.cif,0.99853325,-1.3460816517037806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3NbVCuO8_group_34_000001_relaxed.cif,-2.026587,Li3NbVCuO8_group_34_000001,2.4285714285714284,1.178030178747903
CrystalFormer-mp20,formula_La2NdO13_group_8_000153_relaxed.cif,0.9995196,-0.9593754614248668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_La2NdO13_group_8_000153_relaxed.cif,-1.7613324,La2NdO13_group_8_000153,1.875,1.3635890143294642
CrystalFormer-mp20,formula_Li5MnV2(SiO)14_group_5_000102_relaxed.cif,-0.0004164204,-1.5353697811962308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5MnV2(SiO)14_group_5_000102_relaxed.cif,-1.7073371,Li5MnV2(SiO)14_group_5_000102,2.1944444444444446,0.937474279482567
CrystalFormer-mp20,formula_Li3Ni3O10_group_12_000806_relaxed.cif,0.000167232,-5.413353298607316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Ni3O10_group_12_000806_relaxed.cif,-1.0005167,Li3Ni3O10_group_12_000806,3.0,1.7320508075688772
CrystalFormer-mp20,formula_LaTbAs_group_109_000034_relaxed.cif,-0.00054012984,-0.2549063534115243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaTbAs_group_109_000034_relaxed.cif,-1.1037697,LaTbAs_group_109_000034,4.0,1.632993161855452
CrystalFormer-mp20,formula_Li2Fe(NiO3)2_group_12_000120_relaxed.cif,0.010058649,-6.450904897539794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Fe(NiO3)2_group_12_000120_relaxed.cif,-1.1781547,Li2Fe(NiO3)2_group_12_000120,2.909090909090909,0.7925270806437588
CrystalFormer-mp20,formula_LaO4_group_43_000027_relaxed.cif,0.0115492195,-3.8003043737929576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_LaO4_group_43_000027_relaxed.cif,-1.8915842,LaO4_group_43_000027,2.8,3.6000000000000005
CrystalFormer-mp20,formula_Li2Fe3O8_group_12_000515_relaxed.cif,0.99857295,-3.104225010182436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2Fe3O8_group_12_000515_relaxed.cif,-1.319981,Li2Fe3O8_group_12_000515,3.076923076923077,1.5423028965971863
CrystalFormer-mp20,formula_Li5CaHoSb(O3F)2_group_1_000279_relaxed.cif,1.0004631,-2.654658412726698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5CaHoSb(O3F)2_group_1_000279_relaxed.cif,-2.776448,Li5CaHoSb(O3F)2_group_1_000279,2.625,1.165922381636102
CrystalFormer-mp20,formula_Li2FeO8_group_12_000208_relaxed.cif,0.9675003,3.028099033275728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2FeO8_group_12_000208_relaxed.cif,-0.8774307,Li2FeO8_group_12_000208,2.3636363636363638,2.2268088570756164
CrystalFormer-mp20,formula_Li5FeO8_group_12_000209_relaxed.cif,0.99697304,-2.986689116855605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li5FeO8_group_12_000209_relaxed.cif,-1.416273,Li5FeO8_group_12_000209,2.2857142857142856,1.4846149779161806
CrystalFormer-mp20,formula_Li2GaRh_group_216_000233_relaxed.cif,-0.0020068213,-2.427416692867192e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2GaRh_group_216_000233_relaxed.cif,-0.47242114,Li2GaRh_group_216_000233,8.0,0.0
CrystalFormer-mp20,formula_Li7TiMnCr4Te2S2(ClO9)2_group_3_000027_relaxed.cif,1.0024623,-2.847320939764816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li7TiMnCr4Te2S2(ClO9)2_group_3_000027_relaxed.cif,-1.4173567,Li7TiMnCr4Te2S2(ClO9)2_group_3_000027,1.945945945945946,1.0891590097086425
CrystalFormer-mp20,formula_Li2NiF9_group_163_000023_relaxed.cif,0.99984765,-5.504676117979322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2NiF9_group_163_000023_relaxed.cif,-1.6252639,Li2NiF9_group_163_000023,2.5,1.8027756377319946
CrystalFormer-mp20,formula_Li2V3S2(O3F)4_group_3_000028_relaxed.cif,1.0012347,-5.462555340098526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li2V3S2(O3F)4_group_3_000028_relaxed.cif,-2.2972293,Li2V3S2(O3F)4_group_3_000028,1.826086956521739,1.203335000269395
CrystalFormer-mp20,formula_Li3SbSe2Cl_group_9_000074_relaxed.cif,0.996971,-0.5383059624778496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3SbSe2Cl_group_9_000074_relaxed.cif,-1.3478405,Li3SbSe2Cl_group_9_000074,3.2857142857142856,1.2777531299998797
CrystalFormer-mp20,formula_KSmZnCuSb2_group_186_000129_relaxed.cif,0.99786985,-2.3125676387970024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSmZnCuSb2_group_186_000129_relaxed.cif,-0.6560097,KSmZnCuSb2_group_186_000129,3.3333333333333335,1.5986105077709065
CrystalFormer-mp20,formula_Li3Ge2_group_187_000045_relaxed.cif,-0.00072727725,-2.604035305598602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Ge2_group_187_000045_relaxed.cif,-0.25193596,Li3Ge2_group_187_000045,7.6,3.2
CrystalFormer-mp20,formula_KSrTa2O8_group_164_000315_relaxed.cif,0.9973196,-1.3938280585992289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_KSrTa2O8_group_164_000315_relaxed.cif,-2.6536968,KSrTa2O8_group_164_000315,2.3333333333333335,1.9720265943665387
CrystalFormer-mp20,formula_Li3Cr(WO3)2_group_2_000405_relaxed.cif,0.9979019,-26.345790074155367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part1/formula_Li3Cr(WO3)2_group_2_000405_relaxed.cif,-1.9095069,Li3Cr(WO3)2_group_2_000405,4.333333333333333,1.178511301977579
CrystalFormer-mp20,formula_NdZn2S2O7_group_191_000178_relaxed.cif,-0.0016341694,-15.058794900624791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn2S2O7_group_191_000178_relaxed.cif,-1.0277828,NdZn2S2O7_group_191_000178,4.333333333333333,1.3743685418725535
CrystalFormer-mp20,formula_ScAl2Si2PC3_group_16_000001_relaxed.cif,0.0012064949,-16.54706905492691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ScAl2Si2PC3_group_16_000001_relaxed.cif,0.32753602,ScAl2Si2PC3_group_16_000001,1.5555555555555556,0.4969039949999533
CrystalFormer-mp20,formula_Pr2Al2Co_group_55_000001_relaxed.cif,8.57003e-05,1.4980976212525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Al2Co_group_55_000001_relaxed.cif,-0.34588802,Pr2Al2Co_group_55_000001,1.6,0.48989794855663565
CrystalFormer-mp20,formula_Ni7Ge6_group_229_000023_relaxed.cif,-7.047504e-05,-2.264835828972342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni7Ge6_group_229_000023_relaxed.cif,0.15125668,Ni7Ge6_group_229_000023,4.615384615384615,0.6249260311258432
CrystalFormer-mp20,formula_Ni3P_group_189_000046_relaxed.cif,-8.183718e-05,-2.740001757463117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni3P_group_189_000046_relaxed.cif,0.13106373,Ni3P_group_189_000046,3.0,1.7320508075688772
CrystalFormer-mp20,formula_NdGa8_group_139_000150_relaxed.cif,0.00015121698,-1.8019655310480924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa8_group_139_000150_relaxed.cif,-0.27179077,NdGa8_group_139_000150,5.777777777777778,0.9162456945817024
CrystalFormer-mp20,formula_NdNi_group_62_000281_relaxed.cif,-0.00040410832,-4.08830952286654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdNi_group_62_000281_relaxed.cif,-0.32517895,NdNi_group_62_000281,4.5,2.5
CrystalFormer-mp20,formula_NpTe2_group_51_000037_relaxed.cif,-0.00083363056,-0.4380854002772162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpTe2_group_51_000037_relaxed.cif,-1.0774031,NpTe2_group_51_000037,5.333333333333333,1.885618083164127
CrystalFormer-mp20,formula_PrNdHo2Zn2(CuS)2_group_107_000111_relaxed.cif,-0.0009859689,-2.228018324369985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNdHo2Zn2(CuS)2_group_107_000111_relaxed.cif,-0.9579283,PrNdHo2Zn2(CuS)2_group_107_000111,6.6,1.624807680927192
CrystalFormer-mp20,formula_PRu3_group_189_000140_relaxed.cif,-0.0017371811,-1.5893728596461902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PRu3_group_189_000140_relaxed.cif,-0.07101734,PRu3_group_189_000140,3.0,1.7320508075688772
CrystalFormer-mp20,formula_RuN7_group_217_000000_relaxed.cif,0.0033430941,-17.889677379066132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuN7_group_217_000000_relaxed.cif,1.5951548,RuN7_group_217_000000,2.5,1.5
CrystalFormer-mp20,formula_Np2Sn3_group_193_000029_relaxed.cif,0.0012935624,-1.0821738865093091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2Sn3_group_193_000029_relaxed.cif,-0.09862946,Np2Sn3_group_193_000029,6.8,3.9191835884530852
CrystalFormer-mp20,formula_P6Ru_group_194_000651_relaxed.cif,-0.0007964745,-3.101457791174896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_P6Ru_group_194_000651_relaxed.cif,0.42778745,P6Ru_group_194_000651,3.7142857142857144,4.199125273342591
CrystalFormer-mp20,formula_NpAuI2_group_63_000249_relaxed.cif,-0.000888966,-0.525382827295392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAuI2_group_63_000249_relaxed.cif,-0.76705205,NpAuI2_group_63_000249,5.0,2.1213203435596424
CrystalFormer-mp20,formula_ScAlMo2P2CS10_group_16_000002_relaxed.cif,0.46931282,-3.99667397806338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ScAlMo2P2CS10_group_16_000002_relaxed.cif,-0.58126575,ScAlMo2P2CS10_group_16_000002,1.2941176470588236,0.45564509955381377
CrystalFormer-mp20,formula_PbWN8_group_225_000487_relaxed.cif,0.0013492778,-4.681461974007472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PbWN8_group_225_000487_relaxed.cif,1.0959735,PbWN8_group_225_000487,4.2,4.354308211415448
CrystalFormer-mp20,formula_NpS6_group_155_000026_relaxed.cif,-0.00026154518,-0.973270193281456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpS6_group_155_000026_relaxed.cif,-3.0065725,NpS6_group_155_000026,3.4285714285714284,3.4992710611188254
CrystalFormer-mp20,formula_NdZnInCu_group_40_000010_relaxed.cif,-0.0002184771,-1.8160953903471304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZnInCu_group_40_000010_relaxed.cif,-0.29272872,NdZnInCu_group_40_000010,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Pt_group_190_000005_relaxed.cif,-0.0012260191,-7.246824578147916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pt_group_190_000005_relaxed.cif,-0.008015633,Pt_group_190_000005,8.0,4.242640687119285
CrystalFormer-mp20,formula_Sb3W2_group_193_000144_relaxed.cif,0.00011976063,-0.9986530177596992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb3W2_group_193_000144_relaxed.cif,0.0965496,Sb3W2_group_193_000144,4.8,0.9797958971132713
CrystalFormer-mp20,formula_Sc4In_group_63_000296_relaxed.cif,-0.0003437847,-3.0909147609683454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc4In_group_63_000296_relaxed.cif,-0.18589954,Sc4In_group_63_000296,8.0,0.0
CrystalFormer-mp20,formula_OsRu13_group_166_000450_relaxed.cif,-0.0020594783,-1.74834425099853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_OsRu13_group_166_000450_relaxed.cif,1.0233135,OsRu13_group_166_000450,5.142857142857143,0.3499271061118826
CrystalFormer-mp20,formula_Pr2Al13Fe2W_group_164_000084_relaxed.cif,-5.438924e-05,-2.911736215259982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Al13Fe2W_group_164_000084_relaxed.cif,-0.030381486,Pr2Al13Fe2W_group_164_000084,7.333333333333333,4.714045207910317
CrystalFormer-mp20,formula_RuO2_group_15_000015_relaxed.cif,-0.0032531284,-2.4414687289104066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuO2_group_15_000015_relaxed.cif,-1.3061458,RuO2_group_15_000015,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_PdPt_group_190_000002_relaxed.cif,-0.0005138628,-1.989201820675616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PdPt_group_190_000002_relaxed.cif,0.058552474,PdPt_group_190_000002,8.0,2.0
CrystalFormer-mp20,formula_Np3Al15B6C_group_155_000048_relaxed.cif,0.0018424541,-17.714122315923337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np3Al15B6C_group_155_000048_relaxed.cif,0.005192682,Np3Al15B6C_group_155_000048,3.16,1.68949696655543
CrystalFormer-mp20,formula_NpAl5Ga7_group_191_000089_relaxed.cif,0.00085837767,-3.845948922446201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAl5Ga7_group_191_000089_relaxed.cif,-0.28115013,NpAl5Ga7_group_191_000089,3.230769230769231,1.9671864388529878
CrystalFormer-mp20,formula_NdZn9_group_107_000101_relaxed.cif,-0.001387842,-0.8367825164533105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn9_group_107_000101_relaxed.cif,-0.2231745,NdZn9_group_107_000101,6.4,2.727636339397171
CrystalFormer-mp20,formula_Pr4CrS7Cl2_group_99_000043_relaxed.cif,-0.0006313026,-6.67616535227071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4CrS7Cl2_group_99_000043_relaxed.cif,-1.7433214,Pr4CrS7Cl2_group_99_000043,3.357142857142857,1.2309777099724346
CrystalFormer-mp20,formula_RbWN2O3_group_155_000023_relaxed.cif,-0.0007158108,-30.16917039250792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbWN2O3_group_155_000023_relaxed.cif,0.89248276,RbWN2O3_group_155_000023,3.4285714285714284,1.6781914463529615
CrystalFormer-mp20,formula_NdZn13_group_107_000006_relaxed.cif,-0.0009915903,-2.242273261942815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn13_group_107_000006_relaxed.cif,-0.15453999,NdZn13_group_107_000006,6.714285714285714,1.2777531299998799
CrystalFormer-mp20,formula_NdGa2Cu_group_71_000272_relaxed.cif,-0.0004189834,-2.1837428407806887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa2Cu_group_71_000272_relaxed.cif,-0.38236165,NdGa2Cu_group_71_000272,3.25,2.8613807855648994
CrystalFormer-mp20,formula_Ni2O7_group_11_000039_relaxed.cif,0.00034715235,-1.89665553266034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni2O7_group_11_000039_relaxed.cif,-0.22614288,Ni2O7_group_11_000039,1.5555555555555556,0.9558139185602919
CrystalFormer-mp20,formula_Sc(InNi2)3_group_123_000390_relaxed.cif,0.0017298982,-3.78602166423193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc(InNi2)3_group_123_000390_relaxed.cif,0.8278736,Sc(InNi2)3_group_123_000390,3.6,1.2000000000000002
CrystalFormer-mp20,formula_NpP2_group_51_000020_relaxed.cif,-0.00084943324,-1.1690633406858098e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpP2_group_51_000020_relaxed.cif,-0.6794714,NpP2_group_51_000020,6.0,4.242640687119285
CrystalFormer-mp20,formula_Sc4Sb_group_87_000028_relaxed.cif,-0.0011152402,6.009738774010353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc4Sb_group_87_000028_relaxed.cif,-0.46039572,Sc4Sb_group_87_000028,9.6,0.7999999999999999
CrystalFormer-mp20,formula_RbCuSe4_group_113_000004_relaxed.cif,-0.0015656427,-2.7938662573077147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbCuSe4_group_113_000004_relaxed.cif,-0.54635596,RbCuSe4_group_113_000004,1.6666666666666667,0.4714045207910317
CrystalFormer-mp20,formula_PrNd6In2Ni2SnTeSO_group_25_000073_relaxed.cif,0.0003145449,-5.251120854472784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNd6In2Ni2SnTeSO_group_25_000073_relaxed.cif,-1.0367348,PrNd6In2Ni2SnTeSO_group_25_000073,2.4,1.9933221850301401
CrystalFormer-mp20,formula_Sc4US4_group_65_000149_relaxed.cif,-0.0023733191,-3.587689909343384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc4US4_group_65_000149_relaxed.cif,-1.7744968,Sc4US4_group_65_000149,2.6666666666666665,0.6666666666666666
CrystalFormer-mp20,formula_NpS5_group_191_000042_relaxed.cif,0.00023551285,-10.854830464438594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpS5_group_191_000042_relaxed.cif,-1.8357546,NpS5_group_191_000042,6.0,5.477225575051661
CrystalFormer-mp20,formula_ReO8_group_147_000005_relaxed.cif,-0.0022905618,-9.278453180356111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReO8_group_147_000005_relaxed.cif,-0.6305319,ReO8_group_147_000005,1.7777777777777777,0.41573970964154905
CrystalFormer-mp20,formula_Sc3(BI3)2_group_189_000098_relaxed.cif,0.0005495846,-4.4721036408744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc3(BI3)2_group_189_000098_relaxed.cif,0.12607679,Sc3(BI3)2_group_189_000098,3.272727272727273,2.699862255439545
CrystalFormer-mp20,formula_Pr6Cu11TeSe14_group_99_000060_relaxed.cif,0.56071246,-4.878264576433038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr6Cu11TeSe14_group_99_000060_relaxed.cif,-0.9989476,Pr6Cu11TeSe14_group_99_000060,2.59375,2.1485369295173866
CrystalFormer-mp20,formula_PrZn13_group_186_000075_relaxed.cif,-0.0015450343,-1.3981628593713669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrZn13_group_186_000075_relaxed.cif,-0.17843233,PrZn13_group_186_000075,6.615384615384615,1.5461347109416754
CrystalFormer-mp20,formula_Ru3W2_group_193_000128_relaxed.cif,-0.0020706505,-2.1481627081522414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ru3W2_group_193_000128_relaxed.cif,0.5230596,Ru3W2_group_193_000128,6.0,0.0
CrystalFormer-mp20,formula_NdDy2Al2In2Cu7_group_38_000028_relaxed.cif,0.00015754998,-4.349886189467507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdDy2Al2In2Cu7_group_38_000028_relaxed.cif,-0.22254443,NdDy2Al2In2Cu7_group_38_000028,3.857142857142857,2.6418917155581325
CrystalFormer-mp20,formula_NdZnS_group_59_000044_relaxed.cif,0.99998116,-2.872897076174352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZnS_group_59_000044_relaxed.cif,-1.4646673,NdZnS_group_59_000044,2.0,1.4142135623730951
CrystalFormer-mp20,formula_SbS2_group_74_000053_relaxed.cif,0.00027707964,-2.3091136901331004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbS2_group_74_000053_relaxed.cif,-0.4013338,SbS2_group_74_000053,4.0,0.0
CrystalFormer-mp20,formula_Rb2CrCuS4_group_87_000040_relaxed.cif,0.98076916,-3.4596744758800684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb2CrCuS4_group_87_000040_relaxed.cif,-1.11032,Rb2CrCuS4_group_87_000040,4.0,2.449489742783178
CrystalFormer-mp20,formula_Sb2Os_group_229_000063_relaxed.cif,0.0013809763,-1.1563454317965731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb2Os_group_229_000063_relaxed.cif,0.42165652,Sb2Os_group_229_000063,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Pr4Al2Zn4Cu11_group_99_000015_relaxed.cif,-5.1297247e-06,-3.980779627610495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4Al2Zn4Cu11_group_99_000015_relaxed.cif,-0.20524713,Pr4Al2Zn4Cu11_group_99_000015,5.7368421052631575,3.2092318356686627
CrystalFormer-mp20,formula_NdS_group_59_000007_relaxed.cif,0.9985579,-0.0266970133460273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdS_group_59_000007_relaxed.cif,-2.293511,NdS_group_59_000007,4.0,0.0
CrystalFormer-mp20,formula_Sc4InPd_group_127_000064_relaxed.cif,-0.0004600659,-0.8734944172572136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc4InPd_group_127_000064_relaxed.cif,-0.5300646,Sc4InPd_group_127_000064,6.0,1.4142135623730951
CrystalFormer-mp20,formula_ScAl_group_225_002832_relaxed.cif,-0.00023952872,-4.795220319254399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ScAl_group_225_002832_relaxed.cif,0.66499996,ScAl_group_225_002832,6.0,0.0
CrystalFormer-mp20,formula_P4W_group_137_000008_relaxed.cif,0.0015777275,-3.0226610403623675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_P4W_group_137_000008_relaxed.cif,-0.7405851,P4W_group_137_000008,1.6,1.2
CrystalFormer-mp20,formula_NdNO2_group_59_000047_relaxed.cif,0.001047425,-3.080064555351501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdNO2_group_59_000047_relaxed.cif,-1.6929481,NdNO2_group_59_000047,4.5,3.774917217635375
CrystalFormer-mp20,formula_PS2_group_181_000005_relaxed.cif,0.0015439428,-10.33160250762333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PS2_group_181_000005_relaxed.cif,-0.019799188,PS2_group_181_000005,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Pr_group_109_000013_relaxed.cif,-0.00032657385,-2.692020491013816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr_group_109_000013_relaxed.cif,1.3235865,Pr_group_109_000013,4.0,0.0
CrystalFormer-mp20,formula_PrY3Cu2O7_group_99_000032_relaxed.cif,0.0010302402,-7.889918113464172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrY3Cu2O7_group_99_000032_relaxed.cif,-2.874812,PrY3Cu2O7_group_99_000032,4.3076923076923075,1.8557443202792028
CrystalFormer-mp20,formula_Sc4Si_group_97_000016_relaxed.cif,0.0002844967,-0.03186001673939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc4Si_group_97_000016_relaxed.cif,-0.43461493,Sc4Si_group_97_000016,4.0,2.0
CrystalFormer-mp20,formula_Sc3InN_group_221_000572_relaxed.cif,-0.0019927472,-8.244531386326484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc3InN_group_221_000572_relaxed.cif,-1.1533791,Sc3InN_group_221_000572,4.8,3.919183588453085
CrystalFormer-mp20,formula_PrS_group_59_000058_relaxed.cif,-0.0004735589,-0.3654670252717601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrS_group_59_000058_relaxed.cif,-2.3881505,PrS_group_59_000058,4.0,0.0
CrystalFormer-mp20,formula_Sc2As_group_140_000143_relaxed.cif,-0.002082672,-1.9148668885498e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2As_group_140_000143_relaxed.cif,-0.98047304,Sc2As_group_140_000143,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Pr2CuSi2_group_72_000005_relaxed.cif,-0.0003027469,-1.2452851536131446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2CuSi2_group_72_000005_relaxed.cif,-0.52795035,Pr2CuSi2_group_72_000005,3.6,1.2
CrystalFormer-mp20,formula_PrZn5_group_107_000036_relaxed.cif,-0.001835566,-1.3874739569499233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrZn5_group_107_000036_relaxed.cif,-0.28118217,PrZn5_group_107_000036,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_PtPb2_group_140_000074_relaxed.cif,-0.0016712174,-3.830121865024651e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PtPb2_group_140_000074_relaxed.cif,-0.14863761,PtPb2_group_140_000074,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Sc3AlO3_group_148_000060_relaxed.cif,1.004027,-2.3836258142060074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc3AlO3_group_148_000060_relaxed.cif,-2.8119195,Sc3AlO3_group_148_000060,6.0,4.898979485566356
CrystalFormer-mp20,formula_ReSe_group_164_000172_relaxed.cif,0.00034463406,-1.6246738941009955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReSe_group_164_000172_relaxed.cif,-0.4594278,ReSe_group_164_000172,1.0,0.0
CrystalFormer-mp20,formula_PrNd6Ge8Ir_group_115_000024_relaxed.cif,0.0002703555,-2.523301377684054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNd6Ge8Ir_group_115_000024_relaxed.cif,-0.7765602,PrNd6Ge8Ir_group_115_000024,5.125,1.899835519196333
CrystalFormer-mp20,formula_Ru_group_62_000526_relaxed.cif,-0.0020227432,-3.556484690282612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ru_group_62_000526_relaxed.cif,0.7893077,Ru_group_62_000526,8.0,0.0
CrystalFormer-mp20,formula_Sb2Ru_group_140_000039_relaxed.cif,0.0028867833,6.819442612030674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb2Ru_group_140_000039_relaxed.cif,-0.15695894,Sb2Ru_group_140_000039,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_NpSb_group_186_000054_relaxed.cif,-0.0011384003,-0.0643809926356735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpSb_group_186_000054_relaxed.cif,0.018109784,NpSb_group_186_000054,9.0,0.0
CrystalFormer-mp20,formula_Pr2Cu(SiGe)2_group_72_000028_relaxed.cif,0.0004096739,-0.4734687474086528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Cu(SiGe)2_group_72_000028_relaxed.cif,-0.5337577,Pr2Cu(SiGe)2_group_72_000028,3.7142857142857144,2.312344865176949
CrystalFormer-mp20,formula_Np3N2F3_group_189_000193_relaxed.cif,0.9867239,-1.1200915865061997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np3N2F3_group_189_000193_relaxed.cif,-2.5630078,Np3N2F3_group_189_000193,3.0,0.8660254037844386
CrystalFormer-mp20,formula_PrAl11Cu_group_99_000002_relaxed.cif,0.0002367869,-2.442476806468809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrAl11Cu_group_99_000002_relaxed.cif,-0.21231322,PrAl11Cu_group_99_000002,5.384615384615385,3.0009860312509478
CrystalFormer-mp20,formula_SbAs2_group_194_000259_relaxed.cif,-0.0006970316,-1.5628340852542133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbAs2_group_194_000259_relaxed.cif,0.06165512,SbAs2_group_194_000259,4.0,1.4142135623730951
CrystalFormer-mp20,formula_NiP2_group_58_000014_relaxed.cif,-0.0005890019,-1.8495124040030539e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NiP2_group_58_000014_relaxed.cif,-0.37933975,NiP2_group_58_000014,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Pr2NdCuGe2_group_40_000027_relaxed.cif,0.00037428737,-1.9825973241301624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2NdCuGe2_group_40_000027_relaxed.cif,-0.4914191,Pr2NdCuGe2_group_40_000027,4.333333333333333,2.1343747458109497
CrystalFormer-mp20,formula_RbBaLiWO10_group_82_000084_relaxed.cif,0.99864924,-4.107987040958538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbBaLiWO10_group_82_000084_relaxed.cif,-1.5258003,RbBaLiWO10_group_82_000084,1.8571428571428572,1.1866605518454394
CrystalFormer-mp20,formula_SbO6_group_160_000188_relaxed.cif,-0.0015122667,-3.4787803536977533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbO6_group_160_000188_relaxed.cif,-0.5381073,SbO6_group_160_000188,3.4285714285714284,1.39970842444753
CrystalFormer-mp20,formula_Rb_group_167_000051_relaxed.cif,-0.0040466636,-0.6223491106397027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb_group_167_000051_relaxed.cif,0.015375033,Rb_group_167_000051,12.0,0.0
CrystalFormer-mp20,formula_NpGa2_group_136_000083_relaxed.cif,0.00024423748,-2.3144225416314423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpGa2_group_136_000083_relaxed.cif,-0.079955555,NpGa2_group_136_000083,4.0,0.0
CrystalFormer-mp20,formula_PbO4_group_88_000040_relaxed.cif,-7.033348e-05,-30.15651889439012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PbO4_group_88_000040_relaxed.cif,1.322568,PbO4_group_88_000040,2.4,0.8
CrystalFormer-mp20,formula_P_group_62_000240_relaxed.cif,0.99995756,-6.972983165893383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_P_group_62_000240_relaxed.cif,0.17138427,P_group_62_000240,2.0,0.0
CrystalFormer-mp20,formula_Rh3Pb_group_221_000062_relaxed.cif,-0.0016121194,-8.91457644984302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rh3Pb_group_221_000062_relaxed.cif,0.006784141,Rh3Pb_group_221_000062,12.0,0.0
CrystalFormer-mp20,formula_Sb3W_group_193_000070_relaxed.cif,-0.0011977926,-5.160599905282276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb3W_group_193_000070_relaxed.cif,0.07103275,Sb3W_group_193_000070,5.75,1.299038105676658
CrystalFormer-mp20,formula_NpSb2_group_186_000134_relaxed.cif,-0.0014942437,-1.089289914286879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpSb2_group_186_000134_relaxed.cif,-0.031644046,NpSb2_group_186_000134,8.666666666666666,1.247219128924647
CrystalFormer-mp20,formula_NpSe2_group_141_000126_relaxed.cif,0.0016121753,-1.3466596143142568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpSe2_group_141_000126_relaxed.cif,-5.7824907,NpSe2_group_141_000126,5.333333333333333,4.714045207910317
CrystalFormer-mp20,formula_Np2Ta2Mn7Si3_group_164_000282_relaxed.cif,-0.001369521,-3.264124008642084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2Ta2Mn7Si3_group_164_000282_relaxed.cif,-0.29804718,Np2Ta2Mn7Si3_group_164_000282,6.714285714285714,1.665986255670086
CrystalFormer-mp20,formula_Pd4Pb_group_136_000019_relaxed.cif,-0.00036562607,-1.7746529087538985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pd4Pb_group_136_000019_relaxed.cif,-0.14880049,Pd4Pb_group_136_000019,7.2,0.39999999999999997
CrystalFormer-mp20,formula_NdSmCuTe2_group_40_000016_relaxed.cif,-0.0007683523,-1.0920007012540789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSmCuTe2_group_40_000016_relaxed.cif,-1.0681212,NdSmCuTe2_group_40_000016,3.0,2.6076809620810595
CrystalFormer-mp20,formula_PrZn8_group_107_000100_relaxed.cif,-0.0017181672,-1.0842145164292292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrZn8_group_107_000100_relaxed.cif,-0.24030837,PrZn8_group_107_000100,4.444444444444445,3.1661792997277796
CrystalFormer-mp20,formula_Np_group_63_000601_relaxed.cif,0.0005984716,-1.2027755847999622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np_group_63_000601_relaxed.cif,-0.0024402589,Np_group_63_000601,4.0,0.0
CrystalFormer-mp20,formula_NpSeS12_group_191_000268_relaxed.cif,0.9659705,-3.6244639619255614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpSeS12_group_191_000268_relaxed.cif,-1.4152719,NpSeS12_group_191_000268,2.0,0.0
CrystalFormer-mp20,formula_PrNd4GdAl2Zn5CdSiGe_group_25_000080_relaxed.cif,-0.0004539676,-7.169721136362283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNd4GdAl2Zn5CdSiGe_group_25_000080_relaxed.cif,-0.29474306,PrNd4GdAl2Zn5CdSiGe_group_25_000080,4.4375,3.2971341722774947
CrystalFormer-mp20,formula_PrSiS4_group_141_000088_relaxed.cif,0.9975537,-3.680057047962604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrSiS4_group_141_000088_relaxed.cif,-1.3553432,PrSiS4_group_141_000088,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Pr2In_group_127_000117_relaxed.cif,-0.00037737563,-2.636031911819613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2In_group_127_000117_relaxed.cif,0.8312057,Pr2In_group_127_000117,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Pb2N_group_39_000008_relaxed.cif,-0.0034756996,-3.0740034265053127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pb2N_group_39_000008_relaxed.cif,0.48901233,Pb2N_group_39_000008,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_RbAl3O9_group_155_000029_relaxed.cif,0.9964639,-8.640139880481621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbAl3O9_group_155_000029_relaxed.cif,-1.3616761,RbAl3O9_group_155_000029,4.153846153846154,1.2917581249035897
CrystalFormer-mp20,formula_POs3_group_189_000024_relaxed.cif,-0.0024193563,-0.03690391456636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_POs3_group_189_000024_relaxed.cif,0.03899604,POs3_group_189_000024,3.0,1.7320508075688772
CrystalFormer-mp20,formula_RuO6_group_148_000214_relaxed.cif,-0.0018299744,-12.779017794270908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuO6_group_148_000214_relaxed.cif,1.7538193,RuO6_group_148_000214,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_RbIn(TeO3)2_group_155_000036_relaxed.cif,0.9984393,-2.144731516462251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbIn(TeO3)2_group_155_000036_relaxed.cif,-1.6487324,RbIn(TeO3)2_group_155_000036,2.4,1.9595917942265422
CrystalFormer-mp20,formula_Pr(NiGe)2_group_115_000004_relaxed.cif,-0.0008927472,-2.672889253612512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr(NiGe)2_group_115_000004_relaxed.cif,-0.46821865,Pr(NiGe)2_group_115_000004,3.0,0.8944271909999159
CrystalFormer-mp20,formula_PrCu6_group_47_000020_relaxed.cif,0.00060189515,-2.9573389164994293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrCu6_group_47_000020_relaxed.cif,0.11815727,PrCu6_group_47_000020,4.571428571428571,2.718042512920064
CrystalFormer-mp20,formula_NdSeF2_group_4_000064_relaxed.cif,0.99918103,-0.3236668490364414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSeF2_group_4_000064_relaxed.cif,-3.3854923,NdSeF2_group_4_000064,5.25,1.299038105676658
CrystalFormer-mp20,formula_Sc2CrN2_group_15_000098_relaxed.cif,0.0008750558,-0.6776325636874914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2CrN2_group_15_000098_relaxed.cif,-1.2314568,Sc2CrN2_group_15_000098,2.4,1.3564659966250538
CrystalFormer-mp20,formula_PrDy3Cu2Ge11_group_38_000004_relaxed.cif,-0.0010571107,-1.8741903865434908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrDy3Cu2Ge11_group_38_000004_relaxed.cif,-0.48479277,PrDy3Cu2Ge11_group_38_000004,4.0588235294117645,2.6227643305421124
CrystalFormer-mp20,formula_SbSe_group_186_000050_relaxed.cif,1.0012553,-2.1471373068721755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbSe_group_186_000050_relaxed.cif,-0.2511212,SbSe_group_186_000050,3.0,0.0
CrystalFormer-mp20,formula_PtO6_group_12_000053_relaxed.cif,-0.00028403103,-27.65101069874401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PtO6_group_12_000053_relaxed.cif,-0.21694653,PtO6_group_12_000053,1.7142857142857142,1.0301575072754254
CrystalFormer-mp20,formula_NpAlS4_group_125_000012_relaxed.cif,0.9964287,-2.272945614781369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAlS4_group_125_000012_relaxed.cif,-1.478899,NpAlS4_group_125_000012,2.6666666666666665,2.6246692913372702
CrystalFormer-mp20,formula_NdZn3S_group_107_000068_relaxed.cif,0.00067212805,-0.8870793787365243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn3S_group_107_000068_relaxed.cif,-0.82908225,NdZn3S_group_107_000068,5.0,2.5298221281347035
CrystalFormer-mp20,formula_Np2Te9_group_189_000180_relaxed.cif,-0.0015406981,-1.227319898682318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2Te9_group_189_000180_relaxed.cif,-0.80016506,Np2Te9_group_189_000180,2.1818181818181817,0.385694607919935
CrystalFormer-mp20,formula_Np2As_group_194_000217_relaxed.cif,-0.00012276322,-0.2320269389782128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2As_group_194_000217_relaxed.cif,-0.1977348,Np2As_group_194_000217,4.0,1.4142135623730951
CrystalFormer-mp20,formula_NdFe7Sb6_group_204_000081_relaxed.cif,0.0039988235,-3.3504026943338374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdFe7Sb6_group_204_000081_relaxed.cif,0.75486004,NdFe7Sb6_group_204_000081,3.0,2.2677868380553634
CrystalFormer-mp20,formula_Sc2Cr4Ru_group_87_000035_relaxed.cif,-0.003867127,-3.0504326434967566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2Cr4Ru_group_87_000035_relaxed.cif,0.036839187,Sc2Cr4Ru_group_87_000035,4.571428571428571,2.194613070819602
CrystalFormer-mp20,formula_NpPb_group_166_000693_relaxed.cif,0.00086382776,-3.34476904216326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpPb_group_166_000693_relaxed.cif,1.0521024,NpPb_group_166_000693,6.0,0.0
CrystalFormer-mp20,formula_NdY2Zn2CdMo2S3_group_107_000087_relaxed.cif,-0.00060110167,-3.035065101862497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdY2Zn2CdMo2S3_group_107_000087_relaxed.cif,-1.1065308,NdY2Zn2CdMo2S3_group_107_000087,5.636363636363637,1.3666633071248098
CrystalFormer-mp20,formula_RuO4_group_147_000001_relaxed.cif,-0.0012141541,-14.214338198742436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuO4_group_147_000001_relaxed.cif,-0.77358556,RuO4_group_147_000001,4.4,2.870540018881465
CrystalFormer-mp20,formula_PrNdAl4ZnCu_group_99_000000_relaxed.cif,0.00024992973,-1.5898074297209828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNdAl4ZnCu_group_99_000000_relaxed.cif,-0.3952862,PrNdAl4ZnCu_group_99_000000,4.5,2.179449471770337
CrystalFormer-mp20,formula_Pr2Si2Ge2Ru_group_72_000008_relaxed.cif,-4.5470893e-05,-1.3415311540534448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Si2Ge2Ru_group_72_000008_relaxed.cif,-0.6726363,Pr2Si2Ge2Ru_group_72_000008,5.142857142857143,3.757984696561687
CrystalFormer-mp20,formula_NdSmGdAl9Zn3Ga2Cu_group_99_000054_relaxed.cif,-6.480515e-05,-1.4422840841488738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSmGdAl9Zn3Ga2Cu_group_99_000054_relaxed.cif,-0.32268634,NdSmGdAl9Zn3Ga2Cu_group_99_000054,5.222222222222222,4.391349521193223
CrystalFormer-mp20,formula_NdZn3S2_group_107_000061_relaxed.cif,-0.0007542446,-4.141623719088367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn3S2_group_107_000061_relaxed.cif,-1.1853119,NdZn3S2_group_107_000061,5.333333333333333,1.49071198499986
CrystalFormer-mp20,formula_NdWS3Cl_group_186_000060_relaxed.cif,-0.0036563613,-4.736797921767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdWS3Cl_group_186_000060_relaxed.cif,-1.1155994,NdWS3Cl_group_186_000060,1.6666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Sb_group_140_000131_relaxed.cif,-0.0004518889,-2.095665925977435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb_group_140_000131_relaxed.cif,-0.0019531548,Sb_group_140_000131,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_PrSi_group_109_000023_relaxed.cif,0.0006102957,-6.580211363998602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrSi_group_109_000023_relaxed.cif,0.6754831,PrSi_group_109_000023,6.0,0.0
CrystalFormer-mp20,formula_NpB4_group_86_000005_relaxed.cif,-1.758337e-06,-4.709214377744222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpB4_group_86_000005_relaxed.cif,-0.48069444,NpB4_group_86_000005,2.4,2.8
CrystalFormer-mp20,formula_RbBaNaWO6_group_216_000279_relaxed.cif,0.99878156,-3.33791777922759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbBaNaWO6_group_216_000279_relaxed.cif,-2.3426085,RbBaNaWO6_group_216_000279,4.2,4.354308211415448
CrystalFormer-mp20,formula_NdZnGa4Si_group_119_000044_relaxed.cif,0.000559099,-3.909833827094544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZnGa4Si_group_119_000044_relaxed.cif,-0.19878778,NdZnGa4Si_group_119_000044,2.857142857142857,1.7261494247992246
CrystalFormer-mp20,formula_PrNd4Al8InGa8_group_44_000151_relaxed.cif,0.00025579333,-5.893521160368228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNd4Al8InGa8_group_44_000151_relaxed.cif,-0.4051988,PrNd4Al8InGa8_group_44_000151,6.545454545454546,3.3402132856134243
CrystalFormer-mp20,formula_NpP2PdPt2_group_63_000348_relaxed.cif,-0.0005329661,-0.1932079637513323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpP2PdPt2_group_63_000348_relaxed.cif,-0.7457721,NpP2PdPt2_group_63_000348,4.666666666666667,2.6246692913372702
CrystalFormer-mp20,formula_NdSmGdDy2Mn2(SO)4_group_99_000045_relaxed.cif,-0.00063372776,-2.189504249062105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSmGdDy2Mn2(SO)4_group_99_000045_relaxed.cif,-2.6575463,NdSmGdDy2Mn2(SO)4_group_99_000045,3.066666666666667,1.8427033281447005
CrystalFormer-mp20,formula_NdZn2_group_107_000009_relaxed.cif,-0.0015496165,-1.0725105583757597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn2_group_107_000009_relaxed.cif,-0.34319916,NdZn2_group_107_000009,5.333333333333333,1.885618083164127
CrystalFormer-mp20,formula_NdDyAl4Zn4Ga2Cu3_group_99_000042_relaxed.cif,-0.00022865832,-1.5369812396647604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdDyAl4Zn4Ga2Cu3_group_99_000042_relaxed.cif,-0.31024605,NdDyAl4Zn4Ga2Cu3_group_99_000042,6.769230769230769,3.214243448580951
CrystalFormer-mp20,formula_PrZnO3_group_7_000002_relaxed.cif,-0.0024586245,-5.60673059646135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrZnO3_group_7_000002_relaxed.cif,-2.5071204,PrZnO3_group_7_000002,3.6,1.9595917942265426
CrystalFormer-mp20,formula_Pr2Eu2Ga2Co2Si2Ge_group_187_000198_relaxed.cif,0.00031308457,-5.897644807199033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Eu2Ga2Co2Si2Ge_group_187_000198_relaxed.cif,-0.47132796,Pr2Eu2Ga2Co2Si2Ge_group_187_000198,3.6363636363636362,2.9005556606443306
CrystalFormer-mp20,formula_Sc2Sb_group_140_000064_relaxed.cif,-0.0017912686,-1.5307346982288948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2Sb_group_140_000064_relaxed.cif,-0.7642809,Sc2Sb_group_140_000064,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Rb2Ba4RuN2_group_128_000006_relaxed.cif,1.0024736,-8.147160005882968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb2Ba4RuN2_group_128_000006_relaxed.cif,-0.18483636,Rb2Ba4RuN2_group_128_000006,3.5555555555555554,4.524282904778296
CrystalFormer-mp20,formula_NdO11_group_191_000045_relaxed.cif,0.0032122955,-25.758996425640824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdO11_group_191_000045_relaxed.cif,0.4141821,NdO11_group_191_000045,4.333333333333333,4.346134936801767
CrystalFormer-mp20,formula_Pr2Ru5_group_87_000008_relaxed.cif,-0.0015724227,-2.014095517838756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Ru5_group_87_000008_relaxed.cif,-0.10112298,Pr2Ru5_group_87_000008,4.571428571428571,2.1946130708196026
CrystalFormer-mp20,formula_P4Se_group_4_000061_relaxed.cif,1.0004772,-0.1855840132176376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_P4Se_group_4_000061_relaxed.cif,0.52491736,P4Se_group_4_000061,2.8,0.39999999999999997
CrystalFormer-mp20,formula_NpO4_group_139_000570_relaxed.cif,0.0023862869,-8.368442468132871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpO4_group_139_000570_relaxed.cif,-2.5334706,NpO4_group_139_000570,4.0,2.0
CrystalFormer-mp20,formula_Pr2NdCuGe_group_40_000009_relaxed.cif,-0.00040828437,-0.0221805546084083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2NdCuGe_group_40_000009_relaxed.cif,-0.4379747,Pr2NdCuGe_group_40_000009,2.8,1.4696938456699071
CrystalFormer-mp20,formula_RhO4_group_15_000065_relaxed.cif,-0.0015702024,-2.0152131569054066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RhO4_group_15_000065_relaxed.cif,-0.44257942,RhO4_group_15_000065,1.6,1.2
CrystalFormer-mp20,formula_ScCdBiO2_group_12_000786_relaxed.cif,0.0024248064,-0.5422129233174889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ScCdBiO2_group_12_000786_relaxed.cif,-2.241854,ScCdBiO2_group_12_000786,3.6,1.2
CrystalFormer-mp20,formula_ScAlSi_group_187_000180_relaxed.cif,0.00061921775,-2.5487455663863168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ScAlSi_group_187_000180_relaxed.cif,-0.4771651,ScAlSi_group_187_000180,5.333333333333333,1.699673171197595
CrystalFormer-mp20,formula_RuN2_group_194_000776_relaxed.cif,-0.0012180097,-12.361980543334338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuN2_group_194_000776_relaxed.cif,0.32028314,RuN2_group_194_000776,4.0,1.4142135623730951
CrystalFormer-mp20,formula_NdSm2Th2CuGe2_group_40_000001_relaxed.cif,0.0006598346,-1.4418829215791005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSm2Th2CuGe2_group_40_000001_relaxed.cif,-0.43010113,NdSm2Th2CuGe2_group_40_000001,3.0,2.0615528128088303
CrystalFormer-mp20,formula_NiO2F_group_15_000216_relaxed.cif,1.000263,-3.761619340031241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NiO2F_group_15_000216_relaxed.cif,-1.0984228,NiO2F_group_15_000216,2.5,2.0615528128088303
CrystalFormer-mp20,formula_NiF3_group_74_000059_relaxed.cif,-0.0008471124,-5.826828549308517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NiF3_group_74_000059_relaxed.cif,-1.7451679,NiF3_group_74_000059,3.0,1.7320508075688772
CrystalFormer-mp20,formula_NdEuTmF11_group_1_000307_relaxed.cif,0.9938662,-0.2929635066661118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdEuTmF11_group_1_000307_relaxed.cif,-3.732126,NdEuTmF11_group_1_000307,3.0,2.0
CrystalFormer-mp20,formula_NpS4_group_63_000518_relaxed.cif,-0.00015585124,-2.1260997819470138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpS4_group_63_000518_relaxed.cif,-1.0433723,NpS4_group_63_000518,2.4,2.8000000000000003
CrystalFormer-mp20,formula_S_group_19_000005_relaxed.cif,1.0025783,-3.578850675396337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_S_group_19_000005_relaxed.cif,-0.37725264,S_group_19_000005,2.0,0.0
CrystalFormer-mp20,formula_Np2Te3_group_189_000090_relaxed.cif,-0.0013658926,-0.8905092855660162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2Te3_group_189_000090_relaxed.cif,-0.63549185,Np2Te3_group_189_000090,3.2,1.469693845669907
CrystalFormer-mp20,formula_RuS6_group_148_000028_relaxed.cif,1.0010048,-11.400311128537185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuS6_group_148_000028_relaxed.cif,-0.57800144,RuS6_group_148_000028,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_NdGa5_group_119_000016_relaxed.cif,0.00061090663,-1.5112992448724307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa5_group_119_000016_relaxed.cif,-0.41045234,NdGa5_group_119_000016,6.0,4.47213595499958
CrystalFormer-mp20,formula_Ni6P_group_189_000206_relaxed.cif,-0.00011629239,-1.1261492415032257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni6P_group_189_000206_relaxed.cif,-0.21634862,Ni6P_group_189_000206,3.4285714285714284,2.3211538298959886
CrystalFormer-mp20,formula_ReMo4_group_87_000052_relaxed.cif,-0.0010773912,-9.126316691470538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReMo4_group_87_000052_relaxed.cif,-0.0431941,ReMo4_group_87_000052,8.0,0.0
CrystalFormer-mp20,formula_NiF5_group_74_000016_relaxed.cif,1.0012912,-3.553072740081325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NiF5_group_74_000016_relaxed.cif,-1.2380601,NiF5_group_74_000016,1.6666666666666667,1.1055415967851332
CrystalFormer-mp20,formula_Rb2RuO6_group_128_000001_relaxed.cif,-0.0004637763,-8.922667251474438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb2RuO6_group_128_000001_relaxed.cif,-1.307468,Rb2RuO6_group_128_000001,4.0,4.546060565661952
CrystalFormer-mp20,formula_ReH5O_group_2_000073_relaxed.cif,0.99823606,-2.155749482936604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReH5O_group_2_000073_relaxed.cif,-0.40944043,ReH5O_group_2_000073,1.2857142857142858,0.45175395145262565
CrystalFormer-mp20,formula_Rb3AlF7_group_1_000275_relaxed.cif,1.0008234,-1.1931910363063838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb3AlF7_group_1_000275_relaxed.cif,-3.2154045,Rb3AlF7_group_1_000275,2.5454545454545454,2.0610516452281153
CrystalFormer-mp20,formula_NdScZn2S7_group_107_000045_relaxed.cif,0.9979043,-5.276437388558942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdScZn2S7_group_107_000045_relaxed.cif,-1.296467,NdScZn2S7_group_107_000045,3.272727272727273,1.6564424689353268
CrystalFormer-mp20,formula_Rh_group_167_000036_relaxed.cif,-0.0026653185,-1.4383843046045925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rh_group_167_000036_relaxed.cif,0.004765421,Rh_group_167_000036,12.0,0.0
CrystalFormer-mp20,formula_Sc4N_group_63_000290_relaxed.cif,-0.0009363666,-5.228920468456053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc4N_group_63_000290_relaxed.cif,0.42325196,Sc4N_group_63_000290,3.2,2.4
CrystalFormer-mp20,formula_Nd_group_62_000058_relaxed.cif,-0.00016558543,-0.0377370912421755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Nd_group_62_000058_relaxed.cif,0.014892206,Nd_group_62_000058,12.0,0.0
CrystalFormer-mp20,formula_Sc2CoSi2_group_72_000034_relaxed.cif,8.651614e-05,-2.765282263515036e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2CoSi2_group_72_000034_relaxed.cif,-0.82546985,Sc2CoSi2_group_72_000034,4.4,2.244994432064365
CrystalFormer-mp20,formula_Pr2GdCu2Ag(IBr2)3_group_99_000053_relaxed.cif,-0.0019309744,-2.267487533543408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2GdCu2Ag(IBr2)3_group_99_000053_relaxed.cif,-1.1880054,Pr2GdCu2Ag(IBr2)3_group_99_000053,3.3333333333333335,3.259175083088085
CrystalFormer-mp20,formula_NdSm4In3GaCu3Sn_group_25_000043_relaxed.cif,0.0003085509,-3.566541136796615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSm4In3GaCu3Sn_group_25_000043_relaxed.cif,-0.3084687,NdSm4In3GaCu3Sn_group_25_000043,2.5833333333333335,2.099933861392359
CrystalFormer-mp20,formula_Pr2Al3_group_55_000012_relaxed.cif,-0.00084576383,-3.519024188985891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Al3_group_55_000012_relaxed.cif,-0.3987801,Pr2Al3_group_55_000012,4.8,2.7129319932501077
CrystalFormer-mp20,formula_Ni13P4_group_75_000000_relaxed.cif,-0.0005318001,1.0760686592669525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni13P4_group_75_000000_relaxed.cif,-0.42264178,Ni13P4_group_75_000000,4.470588235294118,2.614836561281514
CrystalFormer-mp20,formula_NiS2_group_15_000027_relaxed.cif,-0.0006320551,-9.00817862691307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NiS2_group_15_000027_relaxed.cif,-0.59549165,NiS2_group_15_000027,3.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_Np2Pb3_group_193_000058_relaxed.cif,0.0009100847,-8.12614480791601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2Pb3_group_193_000058_relaxed.cif,0.09953484,Np2Pb3_group_193_000058,6.8,3.9191835884530852
CrystalFormer-mp20,formula_NdZnIn4_group_119_000069_relaxed.cif,-3.6995858e-05,-0.6356123594782576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZnIn4_group_119_000069_relaxed.cif,-0.20138992,NdZnIn4_group_119_000069,3.3333333333333335,2.2110831935702664
CrystalFormer-mp20,formula_PrZnSO2_group_7_000018_relaxed.cif,0.99748814,-4.640139291130484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrZnSO2_group_7_000018_relaxed.cif,-2.3775654,PrZnSO2_group_7_000018,3.4,0.8
CrystalFormer-mp20,formula_Rb3CuSe4_group_215_000003_relaxed.cif,-0.0011319853,-2.7312503286342347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb3CuSe4_group_215_000003_relaxed.cif,-0.20648302,Rb3CuSe4_group_215_000003,6.0,0.0
CrystalFormer-mp20,formula_PbO3_group_161_000021_relaxed.cif,0.22751155,-0.4162229905493274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PbO3_group_161_000021_relaxed.cif,-0.38701987,PbO3_group_161_000021,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Pd3Pb2_group_55_000016_relaxed.cif,-0.0009008534,-0.9234894003247875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pd3Pb2_group_55_000016_relaxed.cif,-0.26762542,Pd3Pb2_group_55_000016,8.8,0.9797958971132712
CrystalFormer-mp20,formula_NpAu3_group_51_000003_relaxed.cif,0.0024392754,-1.658714330876657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAu3_group_51_000003_relaxed.cif,-0.29193473,NpAu3_group_51_000003,4.5,1.5
CrystalFormer-mp20,formula_NdInPd_group_26_000001_relaxed.cif,0.00011841208,-0.0471234215590748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdInPd_group_26_000001_relaxed.cif,-0.7336713,NdInPd_group_26_000001,5.333333333333333,3.299831645537222
CrystalFormer-mp20,formula_PrIn5_group_127_000104_relaxed.cif,0.00028008968,-0.7397458277698962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrIn5_group_127_000104_relaxed.cif,-0.3367644,PrIn5_group_127_000104,7.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Re_group_194_000605_relaxed.cif,-0.0020816252,-3.4935276157329014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Re_group_194_000605_relaxed.cif,0.93214464,Re_group_194_000605,6.5,0.8660254037844386
CrystalFormer-mp20,formula_NpAlS6_group_155_000022_relaxed.cif,-0.0014523193,-3.95282089130613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAlS6_group_155_000022_relaxed.cif,-1.100784,NpAlS6_group_155_000022,4.5,3.0
CrystalFormer-mp20,formula_NdIn_group_59_000025_relaxed.cif,0.0009464696,-0.2036275791535558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdIn_group_59_000025_relaxed.cif,-0.3989004,NdIn_group_59_000025,6.0,0.0
CrystalFormer-mp20,formula_NpS3_group_176_000036_relaxed.cif,0.99681056,-1.005393101510416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpS3_group_176_000036_relaxed.cif,-1.307417,NpS3_group_176_000036,4.5,2.598076211353316
CrystalFormer-mp20,formula_ScAlInS4_group_82_000097_relaxed.cif,1.0017283,-3.608041707749771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ScAlInS4_group_82_000097_relaxed.cif,-1.5492009,ScAlInS4_group_82_000097,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_OF2_group_1_000320_relaxed.cif,0.00045854598,-2.1377401344317595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_OF2_group_1_000320_relaxed.cif,0.12418836,OF2_group_1_000320,3.0,2.8284271247461903
CrystalFormer-mp20,formula_NiO4_group_15_000063_relaxed.cif,0.003333766,-28.659009866212184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NiO4_group_15_000063_relaxed.cif,1.0630809,NiO4_group_15_000063,2.4,1.8547236990991405
CrystalFormer-mp20,formula_NdS4_group_59_000049_relaxed.cif,0.99946713,-4.928776369003086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdS4_group_59_000049_relaxed.cif,-1.4064198,NdS4_group_59_000049,3.0,1.6733200530681511
CrystalFormer-mp20,formula_O2_group_198_000011_relaxed.cif,0.9951961,-18.16665582475081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_O2_group_198_000011_relaxed.cif,1.7595352,O2_group_198_000011,6.0,0.0
CrystalFormer-mp20,formula_Sb5Te4_group_164_000290_relaxed.cif,0.02212417,-2.623466406667748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb5Te4_group_164_000290_relaxed.cif,-0.23869112,Sb5Te4_group_164_000290,3.3333333333333335,0.9428090415820634
CrystalFormer-mp20,formula_SbS3_group_148_000224_relaxed.cif,0.99636364,-0.9041111332452212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbS3_group_148_000224_relaxed.cif,-0.27619922,SbS3_group_148_000224,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Os6Ru_group_229_000035_relaxed.cif,-0.0021517724,-1.9969666198716969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Os6Ru_group_229_000035_relaxed.cif,1.9103432,Os6Ru_group_229_000035,6.857142857142857,6.998542122237651
CrystalFormer-mp20,formula_NpAl5Au_group_63_000199_relaxed.cif,0.0011547208,-2.4821585764187573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAl5Au_group_63_000199_relaxed.cif,-0.23359299,NpAl5Au_group_63_000199,5.714285714285714,1.979486637221574
CrystalFormer-mp20,formula_NpGa3_group_194_000766_relaxed.cif,0.00030902773,-1.913649602535671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpGa3_group_194_000766_relaxed.cif,-0.067330234,NpGa3_group_194_000766,4.5,0.8660254037844386
CrystalFormer-mp20,formula_NdSi3P2_group_65_000140_relaxed.cif,-7.0884824e-05,2.755276105989461e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSi3P2_group_65_000140_relaxed.cif,-0.16494669,NdSi3P2_group_65_000140,4.166666666666667,3.5784850922639815
CrystalFormer-mp20,formula_RbIn6_group_127_000137_relaxed.cif,-0.002166614,-0.8966735373496195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbIn6_group_127_000137_relaxed.cif,-0.053261667,RbIn6_group_127_000137,5.714285714285714,4.462999814803802
CrystalFormer-mp20,formula_NpO6_group_136_000064_relaxed.cif,0.0026752576,-11.051599940084284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpO6_group_136_000064_relaxed.cif,-0.93762577,NpO6_group_136_000064,2.2857142857142856,1.4846149779161808
CrystalFormer-mp20,formula_Np2Ir5_group_127_000015_relaxed.cif,-0.00034919754,-1.4698919499192178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2Ir5_group_127_000015_relaxed.cif,-0.3198344,Np2Ir5_group_127_000015,8.285714285714286,1.4846149779161804
CrystalFormer-mp20,formula_NdO4_group_8_000027_relaxed.cif,0.0018448792,-2.2781653535843613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdO4_group_8_000027_relaxed.cif,-1.8097132,NdO4_group_8_000027,2.4,2.8
CrystalFormer-mp20,formula_Np(SeS)2_group_150_000007_relaxed.cif,0.25680238,-4.656764458019686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np(SeS)2_group_150_000007_relaxed.cif,0.35834047,Np(SeS)2_group_150_000007,6.0,2.6832815729997477
CrystalFormer-mp20,formula_NdCuSe3_group_40_000007_relaxed.cif,-0.0012766868,-0.4825726995902097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdCuSe3_group_40_000007_relaxed.cif,-1.1814947,NdCuSe3_group_40_000007,2.8,0.9797958971132713
CrystalFormer-mp20,formula_PrUSb2_group_129_000312_relaxed.cif,-0.0019872487,-0.0486309528396573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrUSb2_group_129_000312_relaxed.cif,-0.7600366,PrUSb2_group_129_000312,5.5,1.5
CrystalFormer-mp20,formula_NpAl2_group_63_000146_relaxed.cif,0.0010280907,-2.841062533570452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAl2_group_63_000146_relaxed.cif,0.10526097,NpAl2_group_63_000146,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Sb4Ru3_group_229_000007_relaxed.cif,0.0001876615,-3.7149277002532326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb4Ru3_group_229_000007_relaxed.cif,0.9198277,Sb4Ru3_group_229_000007,7.428571428571429,3.958973274443149
CrystalFormer-mp20,formula_PrNd4FeCo(SiGe2)2_group_115_000059_relaxed.cif,-0.00033811107,-2.817964569331303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNd4FeCo(SiGe2)2_group_115_000059_relaxed.cif,-0.6793879,PrNd4FeCo(SiGe2)2_group_115_000059,4.461538461538462,3.0788455532599235
CrystalFormer-mp20,formula_Sc2Si_group_136_000079_relaxed.cif,-0.0009362474,-6.360560770838637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2Si_group_136_000079_relaxed.cif,-0.5215603,Sc2Si_group_136_000079,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_NdTeO3_group_8_000227_relaxed.cif,1.0006206,-5.153309647013254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdTeO3_group_8_000227_relaxed.cif,-1.8324689,NdTeO3_group_8_000227,2.0,2.0
CrystalFormer-mp20,formula_Rb3CuS4_group_215_000009_relaxed.cif,1.0026311,-2.1586717047106427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb3CuS4_group_215_000009_relaxed.cif,-0.86775553,Rb3CuS4_group_215_000009,2.5,1.5
CrystalFormer-mp20,formula_NdTe3_group_40_000022_relaxed.cif,1.41225755e-05,-0.0057406452545522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdTe3_group_40_000022_relaxed.cif,-1.2017438,NdTe3_group_40_000022,4.0,3.082207001484488
CrystalFormer-mp20,formula_PrSm2C14O5_group_6_000071_relaxed.cif,0.026852068,-0.9001228702105767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrSm2C14O5_group_6_000071_relaxed.cif,-0.0035479367,PrSm2C14O5_group_6_000071,2.0,1.087114613009218
CrystalFormer-mp20,formula_Ni3Sn2_group_58_000025_relaxed.cif,0.00031976402,-1.461967182494471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni3Sn2_group_58_000025_relaxed.cif,-0.091288924,Ni3Sn2_group_58_000025,8.4,0.4898979485566356
CrystalFormer-mp20,formula_Pr2B2Ru_group_64_000053_relaxed.cif,-0.0011261106,-2.5882025811315907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2B2Ru_group_64_000053_relaxed.cif,-0.43570545,Pr2B2Ru_group_64_000053,4.0,1.6733200530681511
CrystalFormer-mp20,formula_SbPb2_group_140_000155_relaxed.cif,2.386421e-05,-0.359584428962118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbPb2_group_140_000155_relaxed.cif,0.022203594,SbPb2_group_140_000155,8.666666666666666,0.4714045207910317
CrystalFormer-mp20,formula_PrO4_group_59_000016_relaxed.cif,-0.000264287,-1.934362237434271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrO4_group_59_000016_relaxed.cif,-2.056454,PrO4_group_59_000016,2.4,2.8
CrystalFormer-mp20,formula_Sb7I2_group_1_000174_relaxed.cif,0.9976852,-0.1675306406071491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb7I2_group_1_000174_relaxed.cif,-0.17873016,Sb7I2_group_1_000174,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Pr2Al2Cu3_group_55_000013_relaxed.cif,0.00032364577,-1.2141145131384048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Al2Cu3_group_55_000013_relaxed.cif,-0.3405829,Pr2Al2Cu3_group_55_000013,5.428571428571429,2.9207211857515536
CrystalFormer-mp20,formula_RbTl_group_225_000634_relaxed.cif,-0.0016819537,-3.4060599150171945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbTl_group_225_000634_relaxed.cif,-0.16950281,RbTl_group_225_000634,8.0,0.0
CrystalFormer-mp20,formula_Sc2CuO2_group_64_000008_relaxed.cif,0.001781553,-2.1181703520055173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2CuO2_group_64_000008_relaxed.cif,-2.5335295,Sc2CuO2_group_64_000008,4.4,1.2
CrystalFormer-mp20,formula_NdGa9_group_191_000023_relaxed.cif,-3.530085e-05,-1.5850309105634706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa9_group_191_000023_relaxed.cif,-0.31285477,NdGa9_group_191_000023,6.6,1.8
CrystalFormer-mp20,formula_NiO2_group_14_000243_relaxed.cif,1.0031782,-3.38497015277193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NiO2_group_14_000243_relaxed.cif,-0.35635024,NiO2_group_14_000243,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_ReO4_group_132_000003_relaxed.cif,0.9993373,-1.655033639173241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReO4_group_132_000003_relaxed.cif,-2.0557997,ReO4_group_132_000003,1.6,1.2
CrystalFormer-mp20,formula_Pr4NdNb2Cu2S3Br3(O5F)2_group_6_000092_relaxed.cif,0.9990847,-2.897078878183533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4NdNb2Cu2S3Br3(O5F)2_group_6_000092_relaxed.cif,-2.5398457,Pr4NdNb2Cu2S3Br3(O5F)2_group_6_000092,1.962962962962963,1.0708764662815526
CrystalFormer-mp20,formula_SbO2_group_229_000126_relaxed.cif,0.0049654283,-7.83518826401244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbO2_group_229_000126_relaxed.cif,-0.9659796,SbO2_group_229_000126,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_NdZn11_group_191_000105_relaxed.cif,-0.00081019476,-2.062025704579677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn11_group_191_000105_relaxed.cif,-0.20390844,NdZn11_group_191_000105,7.0,1.0
CrystalFormer-mp20,formula_Pr2Nd2Ni3Bi4_group_115_000053_relaxed.cif,-0.0006191321,-1.9748654827195529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Nd2Ni3Bi4_group_115_000053_relaxed.cif,-0.5632353,Pr2Nd2Ni3Bi4_group_115_000053,4.181818181818182,2.6566616720368104
CrystalFormer-mp20,formula_Re3N4_group_229_000092_relaxed.cif,0.00090031326,-17.56527813390245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Re3N4_group_229_000092_relaxed.cif,0.8702618,Re3N4_group_229_000092,5.714285714285714,5.443588252359328
CrystalFormer-mp20,formula_RbAl_group_167_000055_relaxed.cif,-0.0021384507,-4.794924873446768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbAl_group_167_000055_relaxed.cif,0.7302717,RbAl_group_167_000055,12.0,0.0
CrystalFormer-mp20,formula_Pr4FeGe2_group_121_000058_relaxed.cif,-0.00061518326,-2.6754249752232955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4FeGe2_group_121_000058_relaxed.cif,-0.3170697,Pr4FeGe2_group_121_000058,4.571428571428571,2.1946130708196026
CrystalFormer-mp20,formula_NpN_group_221_000185_relaxed.cif,-0.00010695681,-1.9420232394382544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpN_group_221_000185_relaxed.cif,-1.0376822,NpN_group_221_000185,8.0,0.0
CrystalFormer-mp20,formula_NdFeNiGe3_group_115_000016_relaxed.cif,-0.00014550239,-1.7427224749502104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdFeNiGe3_group_115_000016_relaxed.cif,-0.4153545,NdFeNiGe3_group_115_000016,5.0,2.1213203435596424
CrystalFormer-mp20,formula_Sc2MnRu_group_225_000704_relaxed.cif,-0.00083443895,2.4560492995918292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2MnRu_group_225_000704_relaxed.cif,-0.35709235,Sc2MnRu_group_225_000704,8.0,0.0
CrystalFormer-mp20,formula_Ni2Sn_group_136_000118_relaxed.cif,0.0003790334,1.1769340751740837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni2Sn_group_136_000118_relaxed.cif,-0.16980457,Ni2Sn_group_136_000118,8.666666666666666,0.4714045207910317
CrystalFormer-mp20,formula_NpU2Cu4As5_group_107_000079_relaxed.cif,-0.00011456385,-2.828399578384843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpU2Cu4As5_group_107_000079_relaxed.cif,-0.21482944,NpU2Cu4As5_group_107_000079,5.0,1.7320508075688772
CrystalFormer-mp20,formula_ReSb_group_64_000035_relaxed.cif,-0.00054201856,-3.0135652221305656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReSb_group_64_000035_relaxed.cif,0.09766418,ReSb_group_64_000035,6.0,2.0
CrystalFormer-mp20,formula_RhO6_group_223_000034_relaxed.cif,0.0038182847,-10.05633436939292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RhO6_group_223_000034_relaxed.cif,-0.59441787,RhO6_group_223_000034,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_Pr2Al2Ni_group_55_000004_relaxed.cif,-0.0011779442,-1.433614121008541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Al2Ni_group_55_000004_relaxed.cif,-0.42662865,Pr2Al2Ni_group_55_000004,3.2,0.7483314773547882
CrystalFormer-mp20,formula_OsO_group_2_000109_relaxed.cif,-0.003252402,-1.9147212485538745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_OsO_group_2_000109_relaxed.cif,-0.7802671,OsO_group_2_000109,2.0,0.0
CrystalFormer-mp20,formula_Pr4Cu3Ge2_group_121_000068_relaxed.cif,-3.233552e-06,-2.703330703299186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4Cu3Ge2_group_121_000068_relaxed.cif,-0.41515216,Pr4Cu3Ge2_group_121_000068,2.6666666666666665,0.6666666666666666
CrystalFormer-mp20,formula_NdZnClO2_group_107_000065_relaxed.cif,0.9990932,-6.5628398452309655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZnClO2_group_107_000065_relaxed.cif,-2.6237364,NdZnClO2_group_107_000065,3.6,1.3564659966250538
CrystalFormer-mp20,formula_Pr2Fe4CuNi7_group_47_000030_relaxed.cif,0.00017761812,-3.305154388413323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Fe4CuNi7_group_47_000030_relaxed.cif,0.6026118,Pr2Fe4CuNi7_group_47_000030,5.571428571428571,3.133101742780187
CrystalFormer-mp20,formula_PrAlCuS_group_40_000018_relaxed.cif,-0.0011378899,-3.022591977507542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrAlCuS_group_40_000018_relaxed.cif,-1.0346767,PrAlCuS_group_40_000018,4.0,3.5355339059327378
CrystalFormer-mp20,formula_PrO2_group_59_000054_relaxed.cif,-0.0015441887,-2.546157118958228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrO2_group_59_000054_relaxed.cif,-2.7144248,PrO2_group_59_000054,3.6666666666666665,3.771236166328254
CrystalFormer-mp20,formula_Np2In5_group_127_000004_relaxed.cif,-0.00031509995,-1.3170769705046064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2In5_group_127_000004_relaxed.cif,-0.009506717,Np2In5_group_127_000004,7.714285714285714,2.490799396308956
CrystalFormer-mp20,formula_PrNdGdZn2Cu4TeS4_group_107_000092_relaxed.cif,-0.0012821779,-2.3459776267738803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNdGdZn2Cu4TeS4_group_107_000092_relaxed.cif,-1.1460116,PrNdGdZn2Cu4TeS4_group_107_000092,4.428571428571429,2.411706145162019
CrystalFormer-mp20,formula_SbO4_group_136_000015_relaxed.cif,0.003170658,-3.7885723759960106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbO4_group_136_000015_relaxed.cif,0.31014583,SbO4_group_136_000015,1.6,1.2
CrystalFormer-mp20,formula_PrS2_group_59_000039_relaxed.cif,-0.0003482774,-12.53198174920424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrS2_group_59_000039_relaxed.cif,-1.2580545,PrS2_group_59_000039,2.6666666666666665,0.4714045207910317
CrystalFormer-mp20,formula_Sc2Al3_group_74_000084_relaxed.cif,0.001322601,-2.2456650136098464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2Al3_group_74_000084_relaxed.cif,-0.47015342,Sc2Al3_group_74_000084,6.4,2.154065922853802
CrystalFormer-mp20,formula_PN3O_group_9_000072_relaxed.cif,0.5328083,-22.67451504118172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PN3O_group_9_000072_relaxed.cif,-0.38577414,PN3O_group_9_000072,1.2,0.4
CrystalFormer-mp20,formula_Rb2CuI4_group_140_000177_relaxed.cif,0.0020071939,-2.909826210670304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb2CuI4_group_140_000177_relaxed.cif,-0.9083414,Rb2CuI4_group_140_000177,3.7142857142857144,2.710523708715754
CrystalFormer-mp20,formula_Sc2MnSb4Ru_group_87_000046_relaxed.cif,0.00014427304,-4.613168712182239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2MnSb4Ru_group_87_000046_relaxed.cif,-0.54928297,Sc2MnSb4Ru_group_87_000046,4.5,3.278719262151
CrystalFormer-mp20,formula_NdGa4Cu_group_107_000044_relaxed.cif,-8.2258135e-05,-1.493612498980151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa4Cu_group_107_000044_relaxed.cif,-0.42146543,NdGa4Cu_group_107_000044,4.0,3.7416573867739413
CrystalFormer-mp20,formula_RuN3_group_217_000004_relaxed.cif,-0.0032878146,-21.4035201772334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuN3_group_217_000004_relaxed.cif,1.0075113,RuN3_group_217_000004,6.0,0.0
CrystalFormer-mp20,formula_Sc3Sn2BPb3_group_189_000096_relaxed.cif,-0.0005204007,-9.689801156272722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc3Sn2BPb3_group_189_000096_relaxed.cif,-0.28438252,Sc3Sn2BPb3_group_189_000096,5.777777777777778,4.0215469046341905
CrystalFormer-mp20,formula_Re3Ge_group_189_000153_relaxed.cif,-0.00028256327,-0.4001650337713399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Re3Ge_group_189_000153_relaxed.cif,-0.007539451,Re3Ge_group_189_000153,7.5,0.8660254037844386
CrystalFormer-mp20,formula_ScBi2SbO4_group_7_000055_relaxed.cif,1.0005602,-0.0296205174404072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ScBi2SbO4_group_7_000055_relaxed.cif,-1.8135698,ScBi2SbO4_group_7_000055,2.0,0.8660254037844386
CrystalFormer-mp20,formula_NpGa4_group_139_000443_relaxed.cif,-0.00020986795,-2.033159516106814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpGa4_group_139_000443_relaxed.cif,-0.13457967,NpGa4_group_139_000443,5.6,1.2
CrystalFormer-mp20,formula_NdGa2_group_44_000116_relaxed.cif,0.00032660365,-0.0037881550848862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa2_group_44_000116_relaxed.cif,-0.6423966,NdGa2_group_44_000116,4.8,2.0396078054371136
CrystalFormer-mp20,formula_NdCuSe4_group_40_000019_relaxed.cif,-0.0009486526,-0.5466325381668115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdCuSe4_group_40_000019_relaxed.cif,-1.1290148,NdCuSe4_group_40_000019,2.6666666666666665,1.7950549357115015
CrystalFormer-mp20,formula_NpGa7_group_123_000376_relaxed.cif,-0.00030754507,-1.5043954491516969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpGa7_group_123_000376_relaxed.cif,-0.07915818,NpGa7_group_123_000376,6.75,3.6314597615834874
CrystalFormer-mp20,formula_Pr4NiBi2Sb9_group_115_000031_relaxed.cif,-0.0012886934,-1.7923702861822988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4NiBi2Sb9_group_115_000031_relaxed.cif,-0.7150837,Pr4NiBi2Sb9_group_115_000031,5.75,3.132491021535417
CrystalFormer-mp20,formula_Rb3N_group_176_000044_relaxed.cif,-0.0027702972,-1.4214159792270004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb3N_group_176_000044_relaxed.cif,0.43068305,Rb3N_group_176_000044,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Np(Pd4Pb)2_group_164_000066_relaxed.cif,0.00013491884,-0.1226739259096025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np(Pd4Pb)2_group_164_000066_relaxed.cif,-0.27331513,Np(Pd4Pb)2_group_164_000066,9.090909090909092,2.778310325442932
CrystalFormer-mp20,formula_Sc2In_group_74_000195_relaxed.cif,-0.0004319027,-4.081983116623891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2In_group_74_000195_relaxed.cif,-0.23208675,Sc2In_group_74_000195,8.0,0.0
CrystalFormer-mp20,formula_PrNd(Zn2S)2_group_107_000020_relaxed.cif,-0.0017018616,-2.141604795449999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNd(Zn2S)2_group_107_000020_relaxed.cif,-1.0800778,PrNd(Zn2S)2_group_107_000020,5.25,1.920286436967152
CrystalFormer-mp20,formula_NpAl3CO9_group_155_000025_relaxed.cif,1.0004845,-4.310335491744449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAl3CO9_group_155_000025_relaxed.cif,-2.9855673,NpAl3CO9_group_155_000025,2.5714285714285716,1.3997084244475302
CrystalFormer-mp20,formula_PrNd2Mg(InS4)3_group_160_000190_relaxed.cif,1.0010539,-0.7835020257640422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNd2Mg(InS4)3_group_160_000190_relaxed.cif,-1.3404112,PrNd2Mg(InS4)3_group_160_000190,2.736842105263158,1.9423833776048351
CrystalFormer-mp20,formula_NdS2_group_59_000000_relaxed.cif,-0.0012612715,-4.573912020245177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdS2_group_59_000000_relaxed.cif,-1.9263179,NdS2_group_59_000000,4.666666666666667,0.4714045207910317
CrystalFormer-mp20,formula_PdN3_group_223_000025_relaxed.cif,-0.00040919706,-27.919459912555133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PdN3_group_223_000025_relaxed.cif,1.9047143,PdN3_group_223_000025,4.5,4.330127018922194
CrystalFormer-mp20,formula_NdZn7Cu_group_107_000041_relaxed.cif,-0.0011764057,-1.7287018256916018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn7Cu_group_107_000041_relaxed.cif,-0.23712319,NdZn7Cu_group_107_000041,6.222222222222222,1.314684396244359
CrystalFormer-mp20,formula_NdZn3In2_group_107_000057_relaxed.cif,-0.0003476143,-1.5226729157392962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn3In2_group_107_000057_relaxed.cif,-0.31745198,NdZn3In2_group_107_000057,4.0,3.7416573867739413
CrystalFormer-mp20,formula_NpCoSi3_group_63_000484_relaxed.cif,0.0008236319,-1.3115581863944368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpCoSi3_group_63_000484_relaxed.cif,-0.44150954,NpCoSi3_group_63_000484,5.0,2.3664319132398464
CrystalFormer-mp20,formula_Re3Sb4_group_229_000021_relaxed.cif,0.0012898147,-3.8883283514261824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Re3Sb4_group_229_000021_relaxed.cif,1.23688,Re3Sb4_group_229_000021,7.428571428571429,3.958973274443148
CrystalFormer-mp20,formula_PPt_group_12_000164_relaxed.cif,-0.0011022575,-0.9319720008673232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PPt_group_12_000164_relaxed.cif,-0.5572034,PPt_group_12_000164,4.0,1.0
CrystalFormer-mp20,formula_NpRh2_group_227_000233_relaxed.cif,-0.0014805719,-1.75899888174956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpRh2_group_227_000233_relaxed.cif,-0.37132466,NpRh2_group_227_000233,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_NpSe4_group_141_000057_relaxed.cif,1.000029,-0.7674641291161038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpSe4_group_141_000057_relaxed.cif,-0.97310495,NpSe4_group_141_000057,1.6,1.2
CrystalFormer-mp20,formula_RuO3_group_167_000020_relaxed.cif,0.9983125,-0.9379023150023706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuO3_group_167_000020_relaxed.cif,-1.2479795,RuO3_group_167_000020,1.5,0.8660254037844386
CrystalFormer-mp20,formula_NdZn10_group_25_000000_relaxed.cif,-0.0013153031,-1.6694737315696009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn10_group_25_000000_relaxed.cif,-0.17476515,NdZn10_group_25_000000,5.090909090909091,2.5745095015465993
CrystalFormer-mp20,formula_Pa_group_227_000089_relaxed.cif,0.002153203,-1.5779510307485722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pa_group_227_000089_relaxed.cif,2.469086,Pa_group_227_000089,4.0,0.0
CrystalFormer-mp20,formula_NdO2_group_71_000164_relaxed.cif,0.0008815974,-4.824021888440746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdO2_group_71_000164_relaxed.cif,-2.769337,NdO2_group_71_000164,2.888888888888889,1.968893905185483
CrystalFormer-mp20,formula_NpS2_group_136_000045_relaxed.cif,7.8074634e-05,-0.0539166605601374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpS2_group_136_000045_relaxed.cif,-1.3381032,NpS2_group_136_000045,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Sc2TcN4_group_128_000013_relaxed.cif,0.00154192,-8.180671263674203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2TcN4_group_128_000013_relaxed.cif,-1.2608633,Sc2TcN4_group_128_000013,3.4285714285714284,3.063944369932459
CrystalFormer-mp20,formula_RbCl5_group_164_000077_relaxed.cif,1.0034591,-6.629586740303904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbCl5_group_164_000077_relaxed.cif,-0.87818134,RbCl5_group_164_000077,5.0,3.3166247903554
CrystalFormer-mp20,formula_NdSe_group_4_000014_relaxed.cif,-0.0012997836,-0.1345796529666089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSe_group_4_000014_relaxed.cif,-2.0490308,NdSe_group_4_000014,6.0,0.0
CrystalFormer-mp20,formula_Sc2CrTc_group_225_002346_relaxed.cif,-0.00090975314,-1.188373189498078e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2CrTc_group_225_002346_relaxed.cif,0.09619039,Sc2CrTc_group_225_002346,8.0,0.0
CrystalFormer-mp20,formula_Rb2GeS4_group_70_000045_relaxed.cif,0.99963117,-2.1784567838909763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb2GeS4_group_70_000045_relaxed.cif,-1.0264915,Rb2GeS4_group_70_000045,2.857142857142857,2.2314999074019015
CrystalFormer-mp20,formula_NdTe2S3_group_40_000000_relaxed.cif,0.9992049,-1.066347467335414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdTe2S3_group_40_000000_relaxed.cif,-1.2158779,NdTe2S3_group_40_000000,2.3333333333333335,1.9720265943665387
CrystalFormer-mp20,formula_PrSm2GdYFe2B5C6O12F_group_6_000107_relaxed.cif,0.99982774,-2.3863230539045333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrSm2GdYFe2B5C6O12F_group_6_000107_relaxed.cif,-1.7154022,PrSm2GdYFe2B5C6O12F_group_6_000107,1.6774193548387097,0.5895376413708731
CrystalFormer-mp20,formula_Pr4Cu_group_193_000033_relaxed.cif,-0.0011768192,-2.040699961295356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4Cu_group_193_000033_relaxed.cif,0.84601367,Pr4Cu_group_193_000033,6.4,2.8000000000000003
CrystalFormer-mp20,formula_NiSn2_group_64_000048_relaxed.cif,0.0009582341,-1.465831050119876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NiSn2_group_64_000048_relaxed.cif,-0.14531942,NiSn2_group_64_000048,4.0,1.4142135623730951
CrystalFormer-mp20,formula_PdO4_group_136_000014_relaxed.cif,-0.00017866492,-4.836007072443334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PdO4_group_136_000014_relaxed.cif,0.4490929,PdO4_group_136_000014,6.4,0.7999999999999999
CrystalFormer-mp20,formula_PrHo2Er2Ge5_group_43_000031_relaxed.cif,-0.00023405999,-2.042446265143963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrHo2Er2Ge5_group_43_000031_relaxed.cif,-0.79450405,PrHo2Er2Ge5_group_43_000031,5.0,1.3416407864998738
CrystalFormer-mp20,formula_ScAlCo_group_216_000192_relaxed.cif,0.000679031,-3.93872628135318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ScAlCo_group_216_000192_relaxed.cif,-0.114363834,ScAlCo_group_216_000192,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_NdO7_group_8_000023_relaxed.cif,0.0007418953,-6.50953702557044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdO7_group_8_000023_relaxed.cif,-1.1690454,NdO7_group_8_000023,2.5,2.8722813232690143
CrystalFormer-mp20,formula_RbNaGaH4_group_127_000024_relaxed.cif,-0.0021191463,-26.63696105744458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbNaGaH4_group_127_000024_relaxed.cif,0.03300643,RbNaGaH4_group_127_000024,7.714285714285714,1.0301575072754254
CrystalFormer-mp20,formula_Re6Os_group_229_000027_relaxed.cif,0.00083857775,-2.7259103113577208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Re6Os_group_229_000027_relaxed.cif,1.586789,Re6Os_group_229_000027,6.857142857142857,6.998542122237651
CrystalFormer-mp20,formula_Pr2Th2Si4GeOs_group_72_000015_relaxed.cif,0.00087992847,-2.6911575310212097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Th2Si4GeOs_group_72_000015_relaxed.cif,-0.69222546,Pr2Th2Si4GeOs_group_72_000015,3.0,2.32379000772445
CrystalFormer-mp20,formula_RuS2_group_62_000400_relaxed.cif,-0.000353951,-0.4100451877597075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuS2_group_62_000400_relaxed.cif,-0.77324414,RuS2_group_62_000400,3.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_NpCr2_group_51_000024_relaxed.cif,-0.0026702546,-4.880869662807737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpCr2_group_51_000024_relaxed.cif,0.23796073,NpCr2_group_51_000024,2.6666666666666665,0.4714045207910317
CrystalFormer-mp20,formula_NpNO2_group_194_000593_relaxed.cif,0.98640525,-0.1013020242915063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpNO2_group_194_000593_relaxed.cif,-1.0529062,NpNO2_group_194_000593,5.0,2.1213203435596424
CrystalFormer-mp20,formula_Rb3AlGeF9_group_1_000348_relaxed.cif,1.0006833,-2.898653384004761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb3AlGeF9_group_1_000348_relaxed.cif,-3.2669055,Rb3AlGeF9_group_1_000348,3.142857142857143,3.3986792152486633
CrystalFormer-mp20,formula_NdEr2Zn2CrS4_group_107_000062_relaxed.cif,-0.0016677082,-2.31352109029018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdEr2Zn2CrS4_group_107_000062_relaxed.cif,-1.2634729,NdEr2Zn2CrS4_group_107_000062,3.0,1.0954451150103321
CrystalFormer-mp20,formula_SbCl4_group_74_000186_relaxed.cif,0.9996543,-2.3397037250457093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbCl4_group_74_000186_relaxed.cif,-1.2732358,SbCl4_group_74_000186,1.6,1.2
CrystalFormer-mp20,formula_NpRh_group_221_000096_relaxed.cif,-0.0005939491,-0.9619696827762808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpRh_group_221_000096_relaxed.cif,0.24230859,NpRh_group_221_000096,8.0,0.0
CrystalFormer-mp20,formula_NdMnNiGe_group_40_000021_relaxed.cif,-0.0005690791,-2.3124628902279105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdMnNiGe_group_40_000021_relaxed.cif,-0.45750663,NdMnNiGe_group_40_000021,4.5,2.179449471770337
CrystalFormer-mp20,formula_NdInS3_group_40_000020_relaxed.cif,1.0013165,-2.49822017945848e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdInS3_group_40_000020_relaxed.cif,-1.5712566,NdInS3_group_40_000020,2.8,1.9390719429665315
CrystalFormer-mp20,formula_PO2_group_43_000024_relaxed.cif,1.0038465,-4.076903451885378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PO2_group_43_000024_relaxed.cif,-2.098199,PO2_group_43_000024,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Np(AlS4)2_group_139_000078_relaxed.cif,0.0012332499,-5.072643133241039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np(AlS4)2_group_139_000078_relaxed.cif,-1.2209607,Np(AlS4)2_group_139_000078,5.818181818181818,1.3360853142453701
CrystalFormer-mp20,formula_PrNd3Sm2(CuS5)2_group_38_000167_relaxed.cif,0.99887943,-5.640578158392286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrNd3Sm2(CuS5)2_group_38_000167_relaxed.cif,-1.5819492,PrNd3Sm2(CuS5)2_group_38_000167,3.2222222222222223,2.370081000855727
CrystalFormer-mp20,formula_NpAl6_group_71_000239_relaxed.cif,0.00028429925,-3.72039139026436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAl6_group_71_000239_relaxed.cif,0.21516746,NpAl6_group_71_000239,4.571428571428571,1.1780301787479033
CrystalFormer-mp20,formula_NdSe2_group_59_000030_relaxed.cif,-0.0006355718,-9.37590376069459e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSe2_group_59_000030_relaxed.cif,-1.4885015,NdSe2_group_59_000030,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_NpAlB3(CO2)3_group_155_000043_relaxed.cif,0.0020919591,-5.109330264033771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAlB3(CO2)3_group_155_000043_relaxed.cif,-1.7038205,NpAlB3(CO2)3_group_155_000043,1.9285714285714286,2.0516295166207246
CrystalFormer-mp20,formula_NpAl10_group_71_000311_relaxed.cif,0.0007479489,-3.533955110363974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAl10_group_71_000311_relaxed.cif,-0.055623904,NpAl10_group_71_000311,3.6363636363636362,1.0679400113155209
CrystalFormer-mp20,formula_NdFe7O12_group_204_000030_relaxed.cif,0.00124529,-3.362652810990744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdFe7O12_group_204_000030_relaxed.cif,-1.9753919,NdFe7O12_group_204_000030,4.2,2.1354156504062622
CrystalFormer-mp20,formula_PbCl3_group_176_000047_relaxed.cif,1.0002022,-4.524542670936354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PbCl3_group_176_000047_relaxed.cif,-1.3998915,PbCl3_group_176_000047,3.0,1.7320508075688772
CrystalFormer-mp20,formula_NdO_group_8_000215_relaxed.cif,0.69589293,-0.0643984064005005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdO_group_8_000215_relaxed.cif,-3.1107218,NdO_group_8_000215,4.0,0.0
CrystalFormer-mp20,formula_PrZn11_group_107_000001_relaxed.cif,-0.0014386848,-1.6850280799673965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrZn11_group_107_000001_relaxed.cif,-0.19241284,PrZn11_group_107_000001,7.0,1.1547005383792515
CrystalFormer-mp20,formula_OsN3_group_221_000298_relaxed.cif,-0.0019766502,-9.53678460894574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_OsN3_group_221_000298_relaxed.cif,2.5432203,OsN3_group_221_000298,12.0,0.0
CrystalFormer-mp20,formula_NpS7_group_123_000335_relaxed.cif,0.9990374,-7.61226057237868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpS7_group_123_000335_relaxed.cif,-0.74701786,NpS7_group_123_000335,3.5,2.1213203435596424
CrystalFormer-mp20,formula_RbLi3Co5O12_group_1_000030_relaxed.cif,0.9994081,-0.0529462550946397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbLi3Co5O12_group_1_000030_relaxed.cif,-1.2478207,RbLi3Co5O12_group_1_000030,2.619047619047619,1.6468206157895795
CrystalFormer-mp20,formula_RuO_group_2_000326_relaxed.cif,-0.003200911,-2.917816352698375e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RuO_group_2_000326_relaxed.cif,-0.8891282,RuO_group_2_000326,3.0,0.0
CrystalFormer-mp20,formula_Np2Al3C_group_193_000048_relaxed.cif,0.00072301924,-1.4577454313011031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2Al3C_group_193_000048_relaxed.cif,-0.1504345,Np2Al3C_group_193_000048,2.6666666666666665,1.4907119849998598
CrystalFormer-mp20,formula_Pr3In5_group_123_000243_relaxed.cif,-0.00024508312,-0.9917935688373276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr3In5_group_123_000243_relaxed.cif,-0.35369444,Pr3In5_group_123_000243,7.25,1.299038105676658
CrystalFormer-mp20,formula_Os_group_173_000002_relaxed.cif,-0.0022798702,-3.0831355715020186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Os_group_173_000002_relaxed.cif,0.69800556,Os_group_173_000002,6.0,0.0
CrystalFormer-mp20,formula_RbCl7_group_13_000040_relaxed.cif,1.0006245,-0.8998126444587357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbCl7_group_13_000040_relaxed.cif,-0.95856297,RbCl7_group_13_000040,1.5,1.0
CrystalFormer-mp20,formula_ReOs3_group_194_000087_relaxed.cif,-0.0025605448,-3.640099581323103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReOs3_group_194_000087_relaxed.cif,0.298304,ReOs3_group_194_000087,6.0,0.0
CrystalFormer-mp20,formula_NdSe3S4_group_40_000004_relaxed.cif,0.99787474,-0.9378287850490544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSe3S4_group_40_000004_relaxed.cif,-0.94910574,NdSe3S4_group_40_000004,2.25,2.384848003542364
CrystalFormer-mp20,formula_NdSb_group_109_000011_relaxed.cif,-0.00095722824,-2.215312015965503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdSb_group_109_000011_relaxed.cif,-0.43543056,NdSb_group_109_000011,6.0,0.0
CrystalFormer-mp20,formula_Pb_group_123_000142_relaxed.cif,-0.0012355447,-0.9012699303804188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pb_group_123_000142_relaxed.cif,0.05341719,Pb_group_123_000142,6.0,2.449489742783178
CrystalFormer-mp20,formula_PPt3_group_189_000038_relaxed.cif,-0.0017621145,-0.2396027891556015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PPt3_group_189_000038_relaxed.cif,-0.34270802,PPt3_group_189_000038,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Pr2YZn2CuS5_group_107_000084_relaxed.cif,-0.001624573,-2.55166838794064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2YZn2CuS5_group_107_000084_relaxed.cif,-1.3685201,Pr2YZn2CuS5_group_107_000084,3.4545454545454546,1.6160353486028343
CrystalFormer-mp20,formula_PrSe2_group_59_000041_relaxed.cif,0.66478205,-5.450218073029318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrSe2_group_59_000041_relaxed.cif,-1.6019584,PrSe2_group_59_000041,4.0,0.0
CrystalFormer-mp20,formula_Sc4BH3_group_191_000090_relaxed.cif,-0.0013153553,-7.150964745718245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc4BH3_group_191_000090_relaxed.cif,-0.025708422,Sc4BH3_group_191_000090,3.75,0.9682458365518543
CrystalFormer-mp20,formula_P3Ru(NO)6_group_146_000049_relaxed.cif,-0.0016727932,-0.0134531753406178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_P3Ru(NO)6_group_146_000049_relaxed.cif,-0.74909294,P3Ru(NO)6_group_146_000049,1.5,1.224744871391589
CrystalFormer-mp20,formula_NdZn2S7_group_107_000047_relaxed.cif,0.0017786287,-4.620130746272831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdZn2S7_group_107_000047_relaxed.cif,-0.8551611,NdZn2S7_group_107_000047,3.0,1.2649110640673518
CrystalFormer-mp20,formula_NpInSe3_group_63_000587_relaxed.cif,0.99708784,-1.2553505659277238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpInSe3_group_63_000587_relaxed.cif,-1.0931438,NpInSe3_group_63_000587,3.2,0.7483314773547883
CrystalFormer-mp20,formula_Ni4Ge_group_55_000017_relaxed.cif,0.00012493506,7.998066875838595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni4Ge_group_55_000017_relaxed.cif,-0.1468023,Ni4Ge_group_55_000017,11.2,0.7483314773547883
CrystalFormer-mp20,formula_RbAlO6_group_155_000015_relaxed.cif,0.9941224,-0.0230592145896536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbAlO6_group_155_000015_relaxed.cif,-0.99739647,RbAlO6_group_155_000015,2.25,2.165063509461097
CrystalFormer-mp20,formula_PS3_group_148_000222_relaxed.cif,0.0019285791,-7.6407387570438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PS3_group_148_000222_relaxed.cif,0.026163831,PS3_group_148_000222,2.25,0.4330127018922193
CrystalFormer-mp20,formula_NdGa14_group_191_000047_relaxed.cif,-0.00043256208,-3.538138844995143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa14_group_191_000047_relaxed.cif,-0.11361104,NdGa14_group_191_000047,5.066666666666666,2.694851057521031
CrystalFormer-mp20,formula_Sb(MoS2)3_group_160_000145_relaxed.cif,0.00087017193,-0.389615630263846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb(MoS2)3_group_160_000145_relaxed.cif,-0.74704826,Sb(MoS2)3_group_160_000145,2.1,0.8306623862918076
CrystalFormer-mp20,formula_PdPb2_group_140_000072_relaxed.cif,-0.0017061085,2.170836782270036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PdPb2_group_140_000072_relaxed.cif,-0.15476479,PdPb2_group_140_000072,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_PrZn2CoO3_group_7_000027_relaxed.cif,0.99658203,-0.0590521532262781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrZn2CoO3_group_7_000027_relaxed.cif,-1.7305303,PrZn2CoO3_group_7_000027,2.7142857142857144,1.1605769149479945
CrystalFormer-mp20,formula_Pr(GaCu2)2_group_47_000007_relaxed.cif,-0.0003460534,-3.048421368372637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr(GaCu2)2_group_47_000007_relaxed.cif,-0.12671596,Pr(GaCu2)2_group_47_000007,4.0,1.3093073414159542
CrystalFormer-mp20,formula_Pr2Cu2NiSn2Ge_group_10_000045_relaxed.cif,0.00053687766,-0.2665409461518434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Cu2NiSn2Ge_group_10_000045_relaxed.cif,-0.55777514,Pr2Cu2NiSn2Ge_group_10_000045,4.25,1.299038105676658
CrystalFormer-mp20,formula_PrMgScFeO4_group_7_000004_relaxed.cif,1.0017976,-0.083195628718891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrMgScFeO4_group_7_000004_relaxed.cif,-2.8461578,PrMgScFeO4_group_7_000004,3.25,0.6614378277661477
CrystalFormer-mp20,formula_ReSnMo_group_53_000007_relaxed.cif,0.0014822334,-1.948250628710638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReSnMo_group_53_000007_relaxed.cif,0.1462262,ReSnMo_group_53_000007,3.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_RbVCoF5_group_74_000083_relaxed.cif,0.99936676,-2.421627399611147e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbVCoF5_group_74_000083_relaxed.cif,-2.7373767,RbVCoF5_group_74_000083,2.125,0.7806247497997998
CrystalFormer-mp20,formula_PSeN_group_4_000054_relaxed.cif,0.0068259686,-1.5971074449580605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PSeN_group_4_000054_relaxed.cif,0.45063964,PSeN_group_4_000054,1.0,0.0
CrystalFormer-mp20,formula_NdS3_group_59_000023_relaxed.cif,0.0021757632,-4.104411051573861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdS3_group_59_000023_relaxed.cif,-1.4487864,NdS3_group_59_000023,3.0,1.0
CrystalFormer-mp20,formula_RbCl3_group_176_000041_relaxed.cif,1.000611,-2.864573461007131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbCl3_group_176_000041_relaxed.cif,-1.1596862,RbCl3_group_176_000041,4.5,4.330127018922194
CrystalFormer-mp20,formula_Pr4Sm10CoSi2_group_42_000021_relaxed.cif,0.00026307255,-1.3948979358554612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4Sm10CoSi2_group_42_000021_relaxed.cif,-0.1631377,Pr4Sm10CoSi2_group_42_000021,4.705882352941177,2.7173669323414344
CrystalFormer-mp20,formula_RhN_group_221_000159_relaxed.cif,-0.0016412288,-8.913824732440563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RhN_group_221_000159_relaxed.cif,1.1194707,RhN_group_221_000159,8.0,0.0
CrystalFormer-mp20,formula_Pr(ZnS)3_group_107_000013_relaxed.cif,-0.0024938658,-8.586152475718132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr(ZnS)3_group_107_000013_relaxed.cif,-0.7401973,Pr(ZnS)3_group_107_000013,3.4285714285714284,2.194613070819602
CrystalFormer-mp20,formula_NdErMnO5_group_7_000005_relaxed.cif,0.99885297,-0.4809879260743989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdErMnO5_group_7_000005_relaxed.cif,-2.7024028,NdErMnO5_group_7_000005,3.125,1.7633419974582356
CrystalFormer-mp20,formula_NpSe6_group_164_000076_relaxed.cif,1.0001295,-4.256226006388854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpSe6_group_164_000076_relaxed.cif,-0.85561025,NpSe6_group_164_000076,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_Pr2Ho4In_group_127_000021_relaxed.cif,-0.0005097464,-8.41854358838534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Ho4In_group_127_000021_relaxed.cif,-0.1419285,Pr2Ho4In_group_127_000021,5.714285714285714,3.1943828249996997
CrystalFormer-mp20,formula_Sc2Ir5Pd_group_127_000156_relaxed.cif,0.0008433014,-4.153616729296949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sc2Ir5Pd_group_127_000156_relaxed.cif,-0.20601177,Sc2Ir5Pd_group_127_000156,5.0,3.082207001484488
CrystalFormer-mp20,formula_Pr4In_group_136_000111_relaxed.cif,-0.00060367584,-1.4835129891590195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr4In_group_136_000111_relaxed.cif,-0.17197822,Pr4In_group_136_000111,8.0,0.0
CrystalFormer-mp20,formula_Rh2W_group_51_000022_relaxed.cif,-0.0016523525,-0.8276972514096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rh2W_group_51_000022_relaxed.cif,-0.27713004,Rh2W_group_51_000022,10.666666666666666,0.9428090415820634
CrystalFormer-mp20,formula_Pd_group_62_000371_relaxed.cif,9.2595816e-05,-1.0794218851650668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pd_group_62_000371_relaxed.cif,-0.028061107,Pd_group_62_000371,12.0,0.0
CrystalFormer-mp20,formula_NdIn5Au_group_26_000004_relaxed.cif,0.00037843361,-0.6824186638482171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdIn5Au_group_26_000004_relaxed.cif,-0.3258454,NdIn5Au_group_26_000004,4.571428571428571,1.5907898179514348
CrystalFormer-mp20,formula_NdDy2SiO4_group_65_000078_relaxed.cif,0.0017322041,-8.892020307603005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdDy2SiO4_group_65_000078_relaxed.cif,-3.3242905,NdDy2SiO4_group_65_000078,2.5,1.118033988749895
CrystalFormer-mp20,formula_Np2U3Co2_group_51_000040_relaxed.cif,0.00034773722,-3.669165948664032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Np2U3Co2_group_51_000040_relaxed.cif,0.031566054,Np2U3Co2_group_51_000040,3.142857142857143,2.2946254863155735
CrystalFormer-mp20,formula_NpSi4_group_191_000076_relaxed.cif,0.00034395605,-3.2342016325922387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpSi4_group_191_000076_relaxed.cif,0.54863894,NpSi4_group_191_000076,3.6,1.2000000000000002
CrystalFormer-mp20,formula_Rb2Cu_group_70_000024_relaxed.cif,-0.00088387355,-0.1676548392406665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Rb2Cu_group_70_000024_relaxed.cif,0.48533812,Rb2Cu_group_70_000024,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_OF_group_9_000055_relaxed.cif,0.017032286,-16.20693856851407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_OF_group_9_000055_relaxed.cif,0.2573144,OF_group_9_000055,1.0,0.0
CrystalFormer-mp20,formula_RbGeN2_group_122_000074_relaxed.cif,0.9976957,-0.3508670779829964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbGeN2_group_122_000074_relaxed.cif,-0.29678953,RbGeN2_group_122_000074,3.0,1.0
CrystalFormer-mp20,formula_Pr2CuO2_group_64_000017_relaxed.cif,0.0015195981,-2.6586311813573102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2CuO2_group_64_000017_relaxed.cif,-1.728401,Pr2CuO2_group_64_000017,2.8,1.6
CrystalFormer-mp20,formula_PrZn4_group_107_000011_relaxed.cif,-0.001421161,-2.477595224089907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PrZn4_group_107_000011_relaxed.cif,-0.27632618,PrZn4_group_107_000011,5.6,1.2
CrystalFormer-mp20,formula_NpO2_group_51_000026_relaxed.cif,0.0016349107,-2.423784595005783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpO2_group_51_000026_relaxed.cif,-3.6255772,NpO2_group_51_000026,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_Sb3NF5_group_2_000185_relaxed.cif,0.9996222,-2.566701858309963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Sb3NF5_group_2_000185_relaxed.cif,-2.0348299,Sb3NF5_group_2_000185,2.0,0.9428090415820634
CrystalFormer-mp20,formula_RbSbAsO_group_2_000249_relaxed.cif,0.9986466,-0.260903637837881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_RbSbAsO_group_2_000249_relaxed.cif,-1.204264,RbSbAsO_group_2_000249,2.0,1.0
CrystalFormer-mp20,formula_NdGa4_group_191_000051_relaxed.cif,0.0002785921,-1.0065363587464915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa4_group_191_000051_relaxed.cif,-0.49132147,NdGa4_group_191_000051,5.6,3.2000000000000006
CrystalFormer-mp20,formula_ReS4_group_141_000018_relaxed.cif,0.0010557175,-2.721930972402128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_ReS4_group_141_000018_relaxed.cif,-0.5047858,ReS4_group_141_000018,1.6,1.2
CrystalFormer-mp20,formula_NpGe_group_109_000029_relaxed.cif,0.0004548952,-3.485089077598317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpGe_group_109_000029_relaxed.cif,-0.175156,NpGe_group_109_000029,4.0,0.0
CrystalFormer-mp20,formula_SbO3_group_146_000017_relaxed.cif,1.0019854,-1.3282450170252231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_SbO3_group_146_000017_relaxed.cif,-1.1011658,SbO3_group_146_000017,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Ni_group_205_000011_relaxed.cif,4.794821e-05,-2.037020488322992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Ni_group_205_000011_relaxed.cif,0.022830471,Ni_group_205_000011,12.0,0.0
CrystalFormer-mp20,formula_Pr2AlGeMo4_group_72_000071_relaxed.cif,0.001032982,-1.6213793066016688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2AlGeMo4_group_72_000071_relaxed.cif,-0.099910535,Pr2AlGeMo4_group_72_000071,4.5,3.774917217635375
CrystalFormer-mp20,formula_NpAs4_group_125_000005_relaxed.cif,-0.0012273267,-3.0734164572596883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NpAs4_group_125_000005_relaxed.cif,-0.27055275,NpAs4_group_125_000005,4.4,0.7999999999999999
CrystalFormer-mp20,formula_Pr2Sn2Ru_group_64_000013_relaxed.cif,-0.00064066425,-2.450654172736692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_Pr2Sn2Ru_group_64_000013_relaxed.cif,-0.56714094,Pr2Sn2Ru_group_64_000013,4.8,2.4000000000000004
CrystalFormer-mp20,formula_NdGa_group_109_000016_relaxed.cif,0.00012066215,-2.360213929619096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_NdGa_group_109_000016_relaxed.cif,0.43657973,NdGa_group_109_000016,6.0,0.0
CrystalFormer-mp20,formula_PaTe4_group_141_000089_relaxed.cif,1.0004851,-0.7751401818086183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part1/formula_PaTe4_group_141_000089_relaxed.cif,-0.4702122,PaTe4_group_141_000089,1.6,1.2
CrystalFormer-mp20,formula_MnBe_group_216_000036_relaxed.cif,-0.0038334131,-5.547192332949902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnBe_group_216_000036_relaxed.cif,1.0827936,MnBe_group_216_000036,4.0,0.0
CrystalFormer-mp20,formula_Mo3WS3_group_174_000001_relaxed.cif,6.6794455e-05,-1.6793398283081429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo3WS3_group_174_000001_relaxed.cif,-0.6748643,Mo3WS3_group_174_000001,5.142857142857143,0.989743318610787
CrystalFormer-mp20,formula_LiMg10_group_187_000115_relaxed.cif,0.00059009716,-3.41455432700739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg10_group_187_000115_relaxed.cif,0.026067942,LiMg10_group_187_000115,4.090909090909091,4.16597790450531
CrystalFormer-mp20,formula_MoO_group_57_000004_relaxed.cif,-0.00094762444,-1.2926930874660971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoO_group_57_000004_relaxed.cif,-0.7942636,MoO_group_57_000004,4.0,0.0
CrystalFormer-mp20,formula_MnO2_group_14_000219_relaxed.cif,0.99760044,-3.731002608830563e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnO2_group_14_000219_relaxed.cif,-1.3517178,MnO2_group_14_000219,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_LiV5O10_group_5_000048_relaxed.cif,0.9988978,-5.617810384888228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV5O10_group_5_000048_relaxed.cif,-2.1987205,LiV5O10_group_5_000048,2.875,1.2686114456365274
CrystalFormer-mp20,formula_MnP2_group_49_000001_relaxed.cif,-0.0004448034,-1.8613941179837208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnP2_group_49_000001_relaxed.cif,-0.43886414,MnP2_group_49_000001,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Mo7Se3_group_156_000070_relaxed.cif,-0.0010014884,-2.599170577967967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo7Se3_group_156_000070_relaxed.cif,0.16426858,Mo7Se3_group_156_000070,3.6,1.2000000000000002
CrystalFormer-mp20,formula_LiCuO4_group_14_000417_relaxed.cif,0.0004587993,-0.0343284656003008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuO4_group_14_000417_relaxed.cif,-0.98210764,LiCuO4_group_14_000417,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Lu6FeRhS6_group_148_000247_relaxed.cif,0.9992039,-0.6399093014497643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Lu6FeRhS6_group_148_000247_relaxed.cif,-1.9485828,Lu6FeRhS6_group_148_000247,6.428571428571429,1.801360030416927
CrystalFormer-mp20,formula_LiBiSe4_group_82_000061_relaxed.cif,0.99917424,-0.9763251711448953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiBiSe4_group_82_000061_relaxed.cif,-1.0108579,LiBiSe4_group_82_000061,2.0,1.4142135623730951
CrystalFormer-mp20,formula_MoS8_group_137_000006_relaxed.cif,0.048233803,-2.698639351845869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoS8_group_137_000006_relaxed.cif,-0.84467494,MoS8_group_137_000006,1.7777777777777777,2.199887763691481
CrystalFormer-mp20,formula_LiVCoS6_group_163_000011_relaxed.cif,0.00029504672,-2.655489481924834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiVCoS6_group_163_000011_relaxed.cif,-0.8143407,LiVCoS6_group_163_000011,4.0,1.4142135623730951
CrystalFormer-mp20,formula_MnCo6_group_229_000097_relaxed.cif,-0.0026994124,-2.736113842210647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnCo6_group_229_000097_relaxed.cif,1.9851456,MnCo6_group_229_000097,6.857142857142857,6.998542122237651
CrystalFormer-mp20,formula_LiTiVO16_group_3_000013_relaxed.cif,0.99736106,-3.128130185432712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiVO16_group_3_000013_relaxed.cif,-0.9335848,LiTiVO16_group_3_000013,1.6842105263157894,1.5235910343294874
CrystalFormer-mp20,formula_LuO4_group_141_000027_relaxed.cif,0.99790967,-17.22875622790159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LuO4_group_141_000027_relaxed.cif,0.99447644,LuO4_group_141_000027,2.4,0.8
CrystalFormer-mp20,formula_LiFe9(NiP4)2_group_5_000031_relaxed.cif,-0.0020057186,-2.220187228689286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe9(NiP4)2_group_5_000031_relaxed.cif,-0.4727769,LiFe9(NiP4)2_group_5_000031,4.6,1.1135528725660042
CrystalFormer-mp20,formula_LiFe_group_8_000217_relaxed.cif,-0.0029102229,-0.1631134867186703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe_group_8_000217_relaxed.cif,0.08714354,LiFe_group_8_000217,8.0,0.0
CrystalFormer-mp20,formula_LiTiV4Cu(Te2S13)2_group_3_000006_relaxed.cif,0.99994946,-0.5135047109959425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiV4Cu(Te2S13)2_group_3_000006_relaxed.cif,-0.8184104,LiTiV4Cu(Te2S13)2_group_3_000006,2.2162162162162162,1.1182789657068757
CrystalFormer-mp20,formula_MnTcRu2_group_225_002916_relaxed.cif,-0.002498448,-4.766705035369328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnTcRu2_group_225_002916_relaxed.cif,0.0011044294,MnTcRu2_group_225_002916,8.0,0.0
CrystalFormer-mp20,formula_LiCoCuO4_group_7_000056_relaxed.cif,0.99887776,-0.6640721348653803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCoCuO4_group_7_000056_relaxed.cif,-0.86885405,LiCoCuO4_group_7_000056,2.0,1.3093073414159542
CrystalFormer-mp20,formula_Mo4W3Se19_group_156_000217_relaxed.cif,-0.00069757923,-2.902587281224572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo4W3Se19_group_156_000217_relaxed.cif,-0.7391045,Mo4W3Se19_group_156_000217,2.6153846153846154,1.2733034890189885
CrystalFormer-mp20,formula_Mg2Cu3_group_31_000067_relaxed.cif,-0.00034367293,-2.8875598503348927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg2Cu3_group_31_000067_relaxed.cif,-0.066656455,Mg2Cu3_group_31_000067,5.6,1.019803902718557
CrystalFormer-mp20,formula_LiV(FeO5)2_group_10_000056_relaxed.cif,0.99778414,-13.176676091881124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV(FeO5)2_group_10_000056_relaxed.cif,-0.9759842,LiV(FeO5)2_group_10_000056,2.2857142857142856,1.7899948694488097
CrystalFormer-mp20,formula_MgSc2_group_12_000552_relaxed.cif,-0.0021825805,-2.409402882375098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgSc2_group_12_000552_relaxed.cif,0.10227978,MgSc2_group_12_000552,6.333333333333333,3.7712361663282534
CrystalFormer-mp20,formula_MoHN2ClO2_group_2_000081_relaxed.cif,1.0005926,-0.2640342510127825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoHN2ClO2_group_2_000081_relaxed.cif,-0.8129152,MoHN2ClO2_group_2_000081,1.1428571428571428,0.3499271061118826
CrystalFormer-mp20,formula_MgCu3Te2S_group_160_000197_relaxed.cif,-0.00028989092,-2.249542594905802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgCu3Te2S_group_160_000197_relaxed.cif,-0.40660864,MgCu3Te2S_group_160_000197,3.0,2.0701966780270626
CrystalFormer-mp20,formula_LiCrO4_group_14_000235_relaxed.cif,0.9906914,-9.378284097204466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCrO4_group_14_000235_relaxed.cif,-1.539208,LiCrO4_group_14_000235,2.6666666666666665,1.7950549357115015
CrystalFormer-mp20,formula_LiV4Cr2Fe(SO)4_group_5_000123_relaxed.cif,0.99721456,-1.7672025776472626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV4Cr2Fe(SO)4_group_5_000123_relaxed.cif,-1.5722878,LiV4Cr2Fe(SO)4_group_5_000123,3.0,1.224744871391589
CrystalFormer-mp20,formula_LiCoO4_group_15_000229_relaxed.cif,0.0024549142,-2.5453024357493867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCoO4_group_15_000229_relaxed.cif,-0.87838984,LiCoO4_group_15_000229,2.0,1.4142135623730951
CrystalFormer-mp20,formula_LiCrFeAs4_group_10_000039_relaxed.cif,-0.0020785592,-0.4836955785981809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCrFeAs4_group_10_000039_relaxed.cif,-0.21385372,LiCrFeAs4_group_10_000039,7.714285714285714,1.0301575072754257
CrystalFormer-mp20,formula_LiMoO4_group_82_000046_relaxed.cif,0.9997463,-1.0379083769051618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMoO4_group_82_000046_relaxed.cif,-2.138179,LiMoO4_group_82_000046,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_LiCo2Ni7P6_group_5_000156_relaxed.cif,6.2957406e-06,-2.4200539861962537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCo2Ni7P6_group_5_000156_relaxed.cif,-0.5097939,LiCo2Ni7P6_group_5_000156,4.75,1.713913650100261
CrystalFormer-mp20,formula_LiTiO4_group_74_000160_relaxed.cif,0.9857098,-4.848685511931572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiO4_group_74_000160_relaxed.cif,-2.1334062,LiTiO4_group_74_000160,2.3333333333333335,1.1055415967851334
CrystalFormer-mp20,formula_LiNi3C4_group_229_000120_relaxed.cif,-0.0011813939,-9.07995806752235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNi3C4_group_229_000120_relaxed.cif,1.0699956,LiNi3C4_group_229_000120,8.0,0.0
CrystalFormer-mp20,formula_MgScSe2_group_122_000076_relaxed.cif,0.9992126,-0.499806917550298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgScSe2_group_122_000076_relaxed.cif,-1.1844339,MgScSe2_group_122_000076,4.0,0.0
CrystalFormer-mp20,formula_MoN4_group_187_000055_relaxed.cif,-0.0007253699,-14.14250349749494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoN4_group_187_000055_relaxed.cif,0.3080709,MoN4_group_187_000055,2.0,0.0
CrystalFormer-mp20,formula_Mo24W_group_47_000047_relaxed.cif,-0.0007751584,-3.9840032729979646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo24W_group_47_000047_relaxed.cif,0.17099488,Mo24W_group_47_000047,6.521739130434782,2.585403260403218
CrystalFormer-mp20,formula_MoSe13_group_156_000103_relaxed.cif,0.46212408,-4.503033802702881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoSe13_group_156_000103_relaxed.cif,-0.32756022,MoSe13_group_156_000103,2.642857142857143,1.2876968840942817
CrystalFormer-mp20,formula_Mg3In_group_194_000655_relaxed.cif,-3.0443072e-05,-7.228060544582337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg3In_group_194_000655_relaxed.cif,-0.06349433,Mg3In_group_194_000655,12.0,0.0
CrystalFormer-mp20,formula_LiMn(PO5)2_group_5_000119_relaxed.cif,0.99872565,-3.157050838493745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn(PO5)2_group_5_000119_relaxed.cif,-1.8286062,LiMn(PO5)2_group_5_000119,1.7142857142857142,1.3850513878332367
CrystalFormer-mp20,formula_LiCo2P4SO2_group_5_000091_relaxed.cif,0.9990866,-1.5654644328320282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCo2P4SO2_group_5_000091_relaxed.cif,-1.2171369,LiCo2P4SO2_group_5_000091,2.4,1.019803902718557
CrystalFormer-mp20,formula_LiRuO4_group_14_000340_relaxed.cif,-0.0023384467,-7.640408314445849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiRuO4_group_14_000340_relaxed.cif,-1.501108,LiRuO4_group_14_000340,3.3333333333333335,2.0548046676563256
CrystalFormer-mp20,formula_Mg7In2_group_156_000083_relaxed.cif,-0.0010290965,-0.937963703882871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg7In2_group_156_000083_relaxed.cif,-0.12004489,Mg7In2_group_156_000083,6.333333333333333,1.7950549357115013
CrystalFormer-mp20,formula_LiTiV8Si2(GeO7)2_group_5_000024_relaxed.cif,1.0010706,-0.0153885395464795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiV8Si2(GeO7)2_group_5_000024_relaxed.cif,-2.0565434,LiTiV8Si2(GeO7)2_group_5_000024,2.5,1.4516001023501126
CrystalFormer-mp20,formula_Li_group_227_000033_relaxed.cif,-0.0024374202,-6.461301742532839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Li_group_227_000033_relaxed.cif,0.167474,Li_group_227_000033,4.0,0.0
CrystalFormer-mp20,formula_LiFeSi2(PO4)2_group_5_000027_relaxed.cif,1.0027645,-1.2404632514723437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeSi2(PO4)2_group_5_000027_relaxed.cif,-2.254241,LiFeSi2(PO4)2_group_5_000027,1.8571428571428572,0.9147320339189784
CrystalFormer-mp20,formula_LiMnO4_group_14_000210_relaxed.cif,0.0031734072,-2.782795371649358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnO4_group_14_000210_relaxed.cif,-1.177967,LiMnO4_group_14_000210,1.6666666666666667,1.1055415967851332
CrystalFormer-mp20,formula_LiF4_group_74_000003_relaxed.cif,0.009977587,-4.579143202844354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiF4_group_74_000003_relaxed.cif,-0.94129133,LiF4_group_74_000003,4.0,1.0954451150103321
CrystalFormer-mp20,formula_LiMnV10O14_group_5_000043_relaxed.cif,0.99740577,-7.541599501930616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnV10O14_group_5_000043_relaxed.cif,-2.1448848,LiMnV10O14_group_5_000043,3.4615384615384617,1.2474826723251426
CrystalFormer-mp20,formula_LiTiCrFeCu(PO2)4_group_10_000067_relaxed.cif,0.9874884,-12.59967297466877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiCrFeCu(PO2)4_group_10_000067_relaxed.cif,-1.0388166,LiTiCrFeCu(PO2)4_group_10_000067,2.1176470588235294,1.2310852668503736
CrystalFormer-mp20,formula_LiCoO5_group_74_000020_relaxed.cif,0.0010616779,-13.070828192924216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCoO5_group_74_000020_relaxed.cif,-0.578393,LiCoO5_group_74_000020,2.0,1.3093073414159542
CrystalFormer-mp20,formula_Mg3N_group_194_000288_relaxed.cif,0.00043833256,-2.271161229627743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg3N_group_194_000288_relaxed.cif,-0.52101254,Mg3N_group_194_000288,3.0,1.7320508075688772
CrystalFormer-mp20,formula_MgBi2O3_group_7_000012_relaxed.cif,0.997885,-0.1726804159988389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgBi2O3_group_7_000012_relaxed.cif,-1.5008539,MgBi2O3_group_7_000012,2.6666666666666665,0.74535599249993
CrystalFormer-mp20,formula_LiCuAgF2_group_2_000042_relaxed.cif,0.0007346161,-1.05092051779581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuAgF2_group_2_000042_relaxed.cif,-1.7539234,LiCuAgF2_group_2_000042,4.0,1.4142135623730951
CrystalFormer-mp20,formula_LiCuO3_group_74_000164_relaxed.cif,-0.0011375807,-18.719600514502112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuO3_group_74_000164_relaxed.cif,-0.6524343,LiCuO3_group_74_000164,4.0,1.0954451150103321
CrystalFormer-mp20,formula_LiCoO_group_13_000023_relaxed.cif,0.00029487163,-1.20649638937086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCoO_group_13_000023_relaxed.cif,-1.3223151,LiCoO_group_13_000023,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_MnF5_group_74_000146_relaxed.cif,0.99909997,-0.7190668560811803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnF5_group_74_000146_relaxed.cif,-2.1389263,MnF5_group_74_000146,2.0,1.8257418583505538
CrystalFormer-mp20,formula_LiMnO2_group_15_000226_relaxed.cif,0.9950218,-3.400805774321896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnO2_group_15_000226_relaxed.cif,-2.0246701,LiMnO2_group_15_000226,4.0,0.0
CrystalFormer-mp20,formula_LiV6Fe(P3O7)2_group_5_000030_relaxed.cif,0.9982151,-1.0453728034105614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV6Fe(P3O7)2_group_5_000030_relaxed.cif,-1.6684452,LiV6Fe(P3O7)2_group_5_000030,1.9285714285714286,0.8835226340609272
CrystalFormer-mp20,formula_LiFe2Ni2O7_group_8_000171_relaxed.cif,-0.0003722161,-0.8932594282560307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe2Ni2O7_group_8_000171_relaxed.cif,-1.0682813,LiFe2Ni2O7_group_8_000171,3.1666666666666665,1.1426091000668408
CrystalFormer-mp20,formula_LiFe(CoO3)2_group_163_000014_relaxed.cif,1.0007684,-2.3454187056426666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe(CoO3)2_group_163_000014_relaxed.cif,-1.4441698,LiFe(CoO3)2_group_163_000014,4.2,1.4696938456699067
CrystalFormer-mp20,formula_LiMn(OF)2_group_74_000150_relaxed.cif,1.0034963,-3.562533466014497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn(OF)2_group_74_000150_relaxed.cif,-2.0219414,LiMn(OF)2_group_74_000150,3.3333333333333335,2.0548046676563256
CrystalFormer-mp20,formula_MoS6_group_111_000009_relaxed.cif,1.0058802,-10.015698537814728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoS6_group_111_000009_relaxed.cif,-0.6914934,MoS6_group_111_000009,2.2857142857142856,1.4846149779161804
CrystalFormer-mp20,formula_LiTa4AlRe2Si8Mo2Ru5_group_83_000001_relaxed.cif,0.00051679835,-4.383476491542466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTa4AlRe2Si8Mo2Ru5_group_83_000001_relaxed.cif,-0.3858782,LiTa4AlRe2Si8Mo2Ru5_group_83_000001,2.6956521739130435,1.7553590641901173
CrystalFormer-mp20,formula_MoSe10_group_156_000023_relaxed.cif,-0.0011802502,-3.7900436598627225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoSe10_group_156_000023_relaxed.cif,-0.21948105,MoSe10_group_156_000023,3.5454545454545454,1.876342494595481
CrystalFormer-mp20,formula_LuAlO4_group_141_000071_relaxed.cif,0.0017036498,-11.456916707546956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LuAlO4_group_141_000071_relaxed.cif,-1.4700081,LuAlO4_group_141_000071,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_MnS3_group_148_000034_relaxed.cif,-0.0016172603,-4.337342820206749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnS3_group_148_000034_relaxed.cif,-0.7108197,MnS3_group_148_000034,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Mo3P3S7_group_160_000091_relaxed.cif,-0.00071457773,-1.9114478949928414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo3P3S7_group_160_000091_relaxed.cif,-0.86501074,Mo3P3S7_group_160_000091,2.3076923076923075,1.587674418503869
CrystalFormer-mp20,formula_MnVO_group_31_000043_relaxed.cif,0.00040306523,-0.0374069799496901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnVO_group_31_000043_relaxed.cif,-0.90027344,MnVO_group_31_000043,3.0,0.0
CrystalFormer-mp20,formula_Mo8W_group_47_000053_relaxed.cif,-0.0016710572,-3.751300181549501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo8W_group_47_000053_relaxed.cif,0.43460444,Mo8W_group_47_000053,3.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_MnCuOF_group_129_000292_relaxed.cif,-0.00041740388,-5.32594737637062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnCuOF_group_129_000292_relaxed.cif,-1.6817932,MnCuOF_group_129_000292,4.0,2.7386127875258306
CrystalFormer-mp20,formula_Mg_group_221_000161_relaxed.cif,0.0012530535,-3.863824757332084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg_group_221_000161_relaxed.cif,0.2001507,Mg_group_221_000161,6.0,0.0
CrystalFormer-mp20,formula_MgAl4_group_127_000073_relaxed.cif,0.00035192072,-2.963549631796831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgAl4_group_127_000073_relaxed.cif,-0.024000272,MgAl4_group_127_000073,6.0,2.0
CrystalFormer-mp20,formula_LiMn2Al2FeSi2(PO5)2_group_5_000069_relaxed.cif,1.0010431,-2.4261709286788564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn2Al2FeSi2(PO5)2_group_5_000069_relaxed.cif,-2.2623153,LiMn2Al2FeSi2(PO5)2_group_5_000069,2.0,1.0488088481701516
CrystalFormer-mp20,formula_MnSb8_group_1_000345_relaxed.cif,0.003447704,-0.1689146851392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnSb8_group_1_000345_relaxed.cif,-0.058473855,MnSb8_group_1_000345,3.111111111111111,0.9938079899999066
CrystalFormer-mp20,formula_LiV2F7_group_149_000004_relaxed.cif,1.0019231,-7.034962630687749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV2F7_group_149_000004_relaxed.cif,-2.6053438,LiV2F7_group_149_000004,3.0,3.0983866769659336
CrystalFormer-mp20,formula_LiGa2Pd_group_225_000061_relaxed.cif,-0.0015313402,-2.1768985558626426e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGa2Pd_group_225_000061_relaxed.cif,-0.5385363,LiGa2Pd_group_225_000061,8.0,0.0
CrystalFormer-mp20,formula_MgVCuO9_group_146_000018_relaxed.cif,0.99560416,-2.346910375670244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgVCuO9_group_146_000018_relaxed.cif,-1.3418955,MgVCuO9_group_146_000018,2.0,1.8708286933869707
CrystalFormer-mp20,formula_LiAlCuSnO6_group_163_000018_relaxed.cif,0.9962417,-0.7444210241051405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAlCuSnO6_group_163_000018_relaxed.cif,-2.0307937,LiAlCuSnO6_group_163_000018,4.2,1.4696938456699067
CrystalFormer-mp20,formula_Li8Mn3(CoO4)2_group_2_000274_relaxed.cif,0.99874854,-6.036446743181723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Li8Mn3(CoO4)2_group_2_000274_relaxed.cif,-1.6879352,Li8Mn3(CoO4)2_group_2_000274,2.6666666666666665,0.7766431633476233
CrystalFormer-mp20,formula_MgS6_group_166_000521_relaxed.cif,0.9985697,-1.938906325610939e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgS6_group_166_000521_relaxed.cif,-0.6185547,MgS6_group_166_000521,2.5714285714285716,1.39970842444753
CrystalFormer-mp20,formula_LiVCuO_group_31_000089_relaxed.cif,0.0013087615,-1.1972596692846664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiVCuO_group_31_000089_relaxed.cif,-1.2828526,LiVCuO_group_31_000089,4.5,1.6583123951777
CrystalFormer-mp20,formula_LiV(OF2)2_group_3_000024_relaxed.cif,1.0011164,-0.992900234408346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV(OF2)2_group_3_000024_relaxed.cif,-2.5094903,LiV(OF2)2_group_3_000024,2.5,1.6583123951777
CrystalFormer-mp20,formula_MoN2_group_137_000007_relaxed.cif,0.0006688349,-10.4878186320597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoN2_group_137_000007_relaxed.cif,-0.013899043,MoN2_group_137_000007,6.0,1.4142135623730951
CrystalFormer-mp20,formula_MoO3_group_13_000013_relaxed.cif,0.05779796,-2.840307577977477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoO3_group_13_000013_relaxed.cif,-1.9782635,MoO3_group_13_000013,1.5,0.5
CrystalFormer-mp20,formula_LiMg2Al3CrCd3AgS3_group_8_000278_relaxed.cif,0.0007966235,-1.848466628493472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg2Al3CrCd3AgS3_group_8_000278_relaxed.cif,-0.6225702,LiMg2Al3CrCd3AgS3_group_8_000278,4.071428571428571,2.6039608762225974
CrystalFormer-mp20,formula_LiMg2In_group_216_000275_relaxed.cif,-0.0012226701,-1.233170785738331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg2In_group_216_000275_relaxed.cif,-0.1416856,LiMg2In_group_216_000275,8.0,0.0
CrystalFormer-mp20,formula_LiN_group_9_000014_relaxed.cif,-0.001543209,-25.68552794355964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiN_group_9_000014_relaxed.cif,0.22172108,LiN_group_9_000014,8.0,0.0
CrystalFormer-mp20,formula_Mo2S2N_group_127_000172_relaxed.cif,0.00042477995,-5.580445250041699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2S2N_group_127_000172_relaxed.cif,-0.57487273,Mo2S2N_group_127_000172,3.8,1.4696938456699071
CrystalFormer-mp20,formula_LiGaCu_group_216_000240_relaxed.cif,-0.0018678978,-1.797720914705897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGaCu_group_216_000240_relaxed.cif,-0.0893023,LiGaCu_group_216_000240,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_MnIn2FeO6_group_163_000029_relaxed.cif,1.0021658,-11.624347832702364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnIn2FeO6_group_163_000029_relaxed.cif,-1.9117864,MnIn2FeO6_group_163_000029,4.2,1.4696938456699067
CrystalFormer-mp20,formula_LiSi5_group_127_000059_relaxed.cif,0.0008435957,-6.692196442497973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiSi5_group_127_000059_relaxed.cif,0.6044371,LiSi5_group_127_000059,3.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_MnAgS3_group_164_000379_relaxed.cif,-0.0009668693,-1.5602882880572897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnAgS3_group_164_000379_relaxed.cif,-0.62705463,MnAgS3_group_164_000379,4.8,2.749545416973504
CrystalFormer-mp20,formula_LiZnWO8_group_82_000016_relaxed.cif,0.99846137,-2.586699896190519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiZnWO8_group_82_000016_relaxed.cif,-1.1108083,LiZnWO8_group_82_000016,2.1818181818181817,2.16661368869327
CrystalFormer-mp20,formula_Mo2Se14S_group_156_000202_relaxed.cif,0.9932107,-6.183087264324164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2Se14S_group_156_000202_relaxed.cif,-0.5692451,Mo2Se14S_group_156_000202,3.176470588235294,1.6173796570432377
CrystalFormer-mp20,formula_LiMn4CuO6_group_5_000073_relaxed.cif,0.0004097335,-7.355829265081322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn4CuO6_group_5_000073_relaxed.cif,-1.7725072,LiMn4CuO6_group_5_000073,3.6666666666666665,1.3743685418725535
CrystalFormer-mp20,formula_Lu4FeC_group_63_000188_relaxed.cif,-0.0010313354,-5.378411046325845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Lu4FeC_group_63_000188_relaxed.cif,0.5536982,Lu4FeC_group_63_000188,4.0,1.8257418583505538
CrystalFormer-mp20,formula_LiPm2Tl_group_225_001550_relaxed.cif,-0.0011055432,-2.302429582245037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiPm2Tl_group_225_001550_relaxed.cif,-0.18364632,LiPm2Tl_group_225_001550,8.0,0.0
CrystalFormer-mp20,formula_LiFe2(CoO4)2_group_12_000638_relaxed.cif,0.0011004172,-3.077504213466954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe2(CoO4)2_group_12_000638_relaxed.cif,-1.2022035,LiFe2(CoO4)2_group_12_000638,3.8461538461538463,2.0322838174804474
CrystalFormer-mp20,formula_LiCrCoS9_group_2_000438_relaxed.cif,0.36822703,-3.653389204965879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCrCoS9_group_2_000438_relaxed.cif,-0.77393067,LiCrCoS9_group_2_000438,2.5833333333333335,1.4976833963009524
CrystalFormer-mp20,formula_LiPr2U2(FeC4)2_group_10_000068_relaxed.cif,0.0004925281,-6.907556506778689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiPr2U2(FeC4)2_group_10_000068_relaxed.cif,0.008379996,LiPr2U2(FeC4)2_group_10_000068,2.4,1.1430952132988166
CrystalFormer-mp20,formula_LiTiCrO3_group_163_000034_relaxed.cif,0.0023660548,-7.201875558725254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiCrO3_group_163_000034_relaxed.cif,-2.3902533,LiTiCrO3_group_163_000034,4.333333333333333,4.346134936801767
CrystalFormer-mp20,formula_LiCoSb_group_216_000215_relaxed.cif,-0.0008659959,-2.7397539011143934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCoSb_group_216_000215_relaxed.cif,-0.35714394,LiCoSb_group_216_000215,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_LiCuAgF3_group_2_000429_relaxed.cif,0.9335736,-1.0619074756288582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuAgF3_group_2_000429_relaxed.cif,-1.9558865,LiCuAgF3_group_2_000429,1.8333333333333333,0.8975274678557508
CrystalFormer-mp20,formula_MoS3_group_194_000503_relaxed.cif,-0.0004894547,-5.979731366396604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoS3_group_194_000503_relaxed.cif,-0.3349455,MoS3_group_194_000503,6.0,0.0
CrystalFormer-mp20,formula_MgIn2_group_123_000255_relaxed.cif,-0.0023109242,-2.610226344883233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgIn2_group_123_000255_relaxed.cif,-0.016146764,MgIn2_group_123_000255,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_LiGa2Cu(S2Cl)2_group_5_000055_relaxed.cif,0.99813807,-2.0391998736134096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGa2Cu(S2Cl)2_group_5_000055_relaxed.cif,-1.1699288,LiGa2Cu(S2Cl)2_group_5_000055,2.6,0.7999999999999999
CrystalFormer-mp20,formula_Mo14Se13S_group_156_000065_relaxed.cif,-0.001382038,-2.950119895281155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo14Se13S_group_156_000065_relaxed.cif,-0.37177098,Mo14Se13S_group_156_000065,2.857142857142857,1.2453996981544782
CrystalFormer-mp20,formula_LiZnIn_group_216_000020_relaxed.cif,-0.002501905,-0.2441911675096541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiZnIn_group_216_000020_relaxed.cif,-0.22242202,LiZnIn_group_216_000020,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_LiF6_group_194_000019_relaxed.cif,-0.0001905635,-11.856237951095896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiF6_group_194_000019_relaxed.cif,-1.1679432,LiF6_group_194_000019,2.5714285714285716,3.849198167230709
CrystalFormer-mp20,formula_MgO_group_1_000027_relaxed.cif,0.9965079,3.8031107272958454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgO_group_1_000027_relaxed.cif,-3.0222456,MgO_group_1_000027,6.0,0.0
CrystalFormer-mp20,formula_LiFe(PO2)4_group_5_000026_relaxed.cif,0.9992982,-0.7178830114525384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe(PO2)4_group_5_000026_relaxed.cif,-1.0836259,LiFe(PO2)4_group_5_000026,1.7142857142857142,0.7953949089757175
CrystalFormer-mp20,formula_LiMn(Fe3O2)3_group_164_000412_relaxed.cif,0.9976944,-2.447278753750488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn(Fe3O2)3_group_164_000412_relaxed.cif,-0.8818786,LiMn(Fe3O2)3_group_164_000412,3.176470588235294,1.9169612631529793
CrystalFormer-mp20,formula_LiY4Cu4BiPb2_group_21_000004_relaxed.cif,-0.00038866326,-0.0076102816220733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiY4Cu4BiPb2_group_21_000004_relaxed.cif,-0.29698047,LiY4Cu4BiPb2_group_21_000004,4.2,2.227105745132009
CrystalFormer-mp20,formula_Mg3O4_group_15_000410_relaxed.cif,0.9987308,-3.061977336468745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg3O4_group_15_000410_relaxed.cif,-2.150711,Mg3O4_group_15_000410,4.571428571428571,0.9035079029052513
CrystalFormer-mp20,formula_MnMoO3_group_163_000027_relaxed.cif,0.0030238256,-10.759032888566258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnMoO3_group_163_000027_relaxed.cif,-1.8424226,MnMoO3_group_163_000027,4.0,2.5298221281347035
CrystalFormer-mp20,formula_Mg3O2_group_15_000357_relaxed.cif,0.0003761649,-3.6069628920487787e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg3O2_group_15_000357_relaxed.cif,-2.2895348,Mg3O2_group_15_000357,4.0,1.0954451150103321
CrystalFormer-mp20,formula_LiCuTeI3_group_113_000011_relaxed.cif,-0.0014343336,-1.2071719663557283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuTeI3_group_113_000011_relaxed.cif,-0.65246344,LiCuTeI3_group_113_000011,3.3333333333333335,1.7950549357115015
CrystalFormer-mp20,formula_LiFeSi2Ge2Te2(PO3)2_group_5_000112_relaxed.cif,0.00016967952,-3.374672910666156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeSi2Ge2Te2(PO3)2_group_5_000112_relaxed.cif,-1.0964861,LiFeSi2Ge2Te2(PO3)2_group_5_000112,1.25,0.4330127018922193
CrystalFormer-mp20,formula_Mg2Ag_group_189_000271_relaxed.cif,0.0008942038,-4.233705171095324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg2Ag_group_189_000271_relaxed.cif,-0.11418785,Mg2Ag_group_189_000271,8.0,4.242640687119285
CrystalFormer-mp20,formula_LiCa2FeAs2(P2O5)2_group_5_000158_relaxed.cif,0.99902713,-3.1383449108510044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCa2FeAs2(P2O5)2_group_5_000158_relaxed.cif,-2.209758,LiCa2FeAs2(P2O5)2_group_5_000158,1.9,1.5132745950421556
CrystalFormer-mp20,formula_MnSe4_group_141_000036_relaxed.cif,-1.6789883e-05,9.4987705312248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnSe4_group_141_000036_relaxed.cif,-0.5957389,MnSe4_group_141_000036,1.6,1.2
CrystalFormer-mp20,formula_MnAl5In_group_127_000173_relaxed.cif,-9.729713e-05,-0.3659329578628362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnAl5In_group_127_000173_relaxed.cif,-0.13745728,MnAl5In_group_127_000173,2.857142857142857,2.6954231805876008
CrystalFormer-mp20,formula_Mn3SiGe2Ru_group_46_000016_relaxed.cif,-0.0010991134,-0.035837832398767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn3SiGe2Ru_group_46_000016_relaxed.cif,-0.23517849,Mn3SiGe2Ru_group_46_000016,6.428571428571429,1.9897697538834453
CrystalFormer-mp20,formula_MoS2_group_112_000000_relaxed.cif,0.0006240681,-3.845637231590532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoS2_group_112_000000_relaxed.cif,-0.6953583,MoS2_group_112_000000,2.0,0.0
CrystalFormer-mp20,formula_LiBeAlRu_group_216_000138_relaxed.cif,-0.0013026595,-3.334024228286665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiBeAlRu_group_216_000138_relaxed.cif,-0.35213682,LiBeAlRu_group_216_000138,8.0,0.0
CrystalFormer-mp20,formula_LiSnRu_group_216_000227_relaxed.cif,-0.0013186671,-1.6696290574561217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiSnRu_group_216_000227_relaxed.cif,-0.25073916,LiSnRu_group_216_000227,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_LiScMnNiO8_group_11_000023_relaxed.cif,0.99963534,-2.47434885900716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiScMnNiO8_group_11_000023_relaxed.cif,-1.3801544,LiScMnNiO8_group_11_000023,2.0833333333333335,1.2555432644432805
CrystalFormer-mp20,formula_MgRuO2_group_122_000037_relaxed.cif,0.99759924,-2.7903470934665666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgRuO2_group_122_000037_relaxed.cif,-1.9655659,MgRuO2_group_122_000037,4.0,0.0
CrystalFormer-mp20,formula_LiZn_group_225_001602_relaxed.cif,-0.0019418895,-3.877965742325821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiZn_group_225_001602_relaxed.cif,-0.05482796,LiZn_group_225_001602,6.0,0.0
CrystalFormer-mp20,formula_Mn2V5(HO4)2_group_5_000179_relaxed.cif,0.9978564,-2.317522502296113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2V5(HO4)2_group_5_000179_relaxed.cif,-1.8455347,Mn2V5(HO4)2_group_5_000179,2.7058823529411766,1.0718157151934469
CrystalFormer-mp20,formula_Mn4Co2Sn_group_187_000060_relaxed.cif,-0.0015593953,-5.142492658390808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn4Co2Sn_group_187_000060_relaxed.cif,0.49479064,Mn4Co2Sn_group_187_000060,2.5714285714285716,2.381904571504724
CrystalFormer-mp20,formula_LiFe(PS2)2_group_5_000107_relaxed.cif,0.99802077,-4.155245408400114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe(PS2)2_group_5_000107_relaxed.cif,-0.77812994,LiFe(PS2)2_group_5_000107,2.25,1.713913650100261
CrystalFormer-mp20,formula_Mo5P_group_108_000000_relaxed.cif,-0.0017643049,-1.1067551291647073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo5P_group_108_000000_relaxed.cif,-0.14574713,Mo5P_group_108_000000,4.0,0.816496580927726
CrystalFormer-mp20,formula_Mn4Fe(BiO5)2_group_2_000284_relaxed.cif,0.001389876,-0.634663944881993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn4Fe(BiO5)2_group_2_000284_relaxed.cif,-1.3454083,Mn4Fe(BiO5)2_group_2_000284,2.7058823529411766,1.2725475089872904
CrystalFormer-mp20,formula_Mn3ZnN_group_221_000286_relaxed.cif,-0.0029496476,-3.2446951078427936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn3ZnN_group_221_000286_relaxed.cif,-0.2697611,Mn3ZnN_group_221_000286,4.8,3.919183588453085
CrystalFormer-mp20,formula_LiO2_group_15_000103_relaxed.cif,-0.00021736324,-3.2380237616448144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiO2_group_15_000103_relaxed.cif,-1.1612533,LiO2_group_15_000103,2.0,1.4142135623730951
CrystalFormer-mp20,formula_LiNi5O12_group_12_000325_relaxed.cif,1.534447e-05,-7.888423019815382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNi5O12_group_12_000325_relaxed.cif,-0.5326093,LiNi5O12_group_12_000325,2.111111111111111,1.523478800089121
CrystalFormer-mp20,formula_MgScO4_group_141_000075_relaxed.cif,0.9988588,-5.049466063954373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgScO4_group_141_000075_relaxed.cif,-1.8607155,MgScO4_group_141_000075,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_LiGa2_group_216_000224_relaxed.cif,-0.0026352406,1.798659733876789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGa2_group_216_000224_relaxed.cif,-0.29895866,LiGa2_group_216_000224,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Mg6In_group_187_000047_relaxed.cif,-9.1433525e-05,-2.0620878029660874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg6In_group_187_000047_relaxed.cif,-0.001364395,Mg6In_group_187_000047,4.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_LiV2CoSi4_group_21_000001_relaxed.cif,0.0017227456,-2.9691299698451146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV2CoSi4_group_21_000001_relaxed.cif,-0.2590454,LiV2CoSi4_group_21_000001,5.5,2.8722813232690143
CrystalFormer-mp20,formula_LiMn9V2(O6F)2_group_5_000034_relaxed.cif,0.9986452,-1.468232753214914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn9V2(O6F)2_group_5_000034_relaxed.cif,-2.0946796,LiMn9V2(O6F)2_group_5_000034,3.076923076923077,0.9576845844606717
CrystalFormer-mp20,formula_LiVO_group_67_000002_relaxed.cif,-0.0027913712,-7.521802639095435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiVO_group_67_000002_relaxed.cif,-1.3159056,LiVO_group_67_000002,6.666666666666667,3.7712361663282534
CrystalFormer-mp20,formula_LiFe3H4(SO8)2_group_2_000443_relaxed.cif,0.99893117,-3.5457641985859008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe3H4(SO8)2_group_2_000443_relaxed.cif,-1.2051357,LiFe3H4(SO8)2_group_2_000443,1.5384615384615385,0.8426500884694863
CrystalFormer-mp20,formula_MnMoP4(CS2)2_group_16_000000_relaxed.cif,0.004524503,-1.0429766282294128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnMoP4(CS2)2_group_16_000000_relaxed.cif,0.17828658,MnMoP4(CS2)2_group_16_000000,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_LiTi20AlCrCoSn6_group_10_000073_relaxed.cif,-0.00015078485,-4.354074727851455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTi20AlCrCoSn6_group_10_000073_relaxed.cif,-0.012203306,LiTi20AlCrCoSn6_group_10_000073,3.8,2.481934729198171
CrystalFormer-mp20,formula_MnMoO6_group_148_000209_relaxed.cif,0.9952301,-6.112225353879486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnMoO6_group_148_000209_relaxed.cif,-1.5703628,MnMoO6_group_148_000209,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Li9CoSn2_group_10_000100_relaxed.cif,0.0017550178,-0.5590144156804707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Li9CoSn2_group_10_000100_relaxed.cif,-0.21147314,Li9CoSn2_group_10_000100,5.0,1.4142135623730951
CrystalFormer-mp20,formula_LiTl2Ru_group_225_000430_relaxed.cif,-0.0017036647,-2.17622775717323e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTl2Ru_group_225_000430_relaxed.cif,0.06966321,LiTl2Ru_group_225_000430,8.0,0.0
CrystalFormer-mp20,formula_MoSe14_group_156_000011_relaxed.cif,0.6283518,-6.035534421726004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoSe14_group_156_000011_relaxed.cif,-0.34597677,MoSe14_group_156_000011,3.0,1.5491933384829668
CrystalFormer-mp20,formula_Mg2InPd2_group_15_000082_relaxed.cif,-0.00078316405,-1.788069085106507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg2InPd2_group_15_000082_relaxed.cif,-0.53960115,Mg2InPd2_group_15_000082,4.8,1.4696938456699067
CrystalFormer-mp20,formula_LiTi6Cr4InFe(SnSb)4_group_10_000054_relaxed.cif,0.00010114908,-2.146212212841092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTi6Cr4InFe(SnSb)4_group_10_000054_relaxed.cif,-0.19023523,LiTi6Cr4InFe(SnSb)4_group_10_000054,4.190476190476191,1.592214618790523
CrystalFormer-mp20,formula_MnNbTcW_group_216_000184_relaxed.cif,0.00081237406,-1.3212798360490429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnNbTcW_group_216_000184_relaxed.cif,-0.15820758,MnNbTcW_group_216_000184,8.0,0.0
CrystalFormer-mp20,formula_MnN_group_9_000052_relaxed.cif,-0.0017435104,-1.3253223870057265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnN_group_9_000052_relaxed.cif,-0.44773123,MnN_group_9_000052,4.0,0.0
CrystalFormer-mp20,formula_LiFe(SiS2)2_group_5_000032_relaxed.cif,0.0019944943,-0.1037735558955054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe(SiS2)2_group_5_000032_relaxed.cif,-0.92361057,LiFe(SiS2)2_group_5_000032,3.25,0.4330127018922193
CrystalFormer-mp20,formula_LiMgNbO2_group_11_000192_relaxed.cif,0.0026876777,-2.059088120111065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMgNbO2_group_11_000192_relaxed.cif,-2.136672,LiMgNbO2_group_11_000192,3.2,0.7483314773547882
CrystalFormer-mp20,formula_LiAl6Si_group_123_000085_relaxed.cif,-0.00061419606,-1.1881559021429788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAl6Si_group_123_000085_relaxed.cif,-0.052773908,LiAl6Si_group_123_000085,5.25,1.6393596310755
CrystalFormer-mp20,formula_MgNpO_group_36_000068_relaxed.cif,-0.000426393,-0.1477639664663886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgNpO_group_36_000068_relaxed.cif,-1.7135447,MgNpO_group_36_000068,3.0,0.0
CrystalFormer-mp20,formula_MnF_group_74_000134_relaxed.cif,0.9994457,-5.663014675290486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnF_group_74_000134_relaxed.cif,-2.2372842,MnF_group_74_000134,4.0,0.0
CrystalFormer-mp20,formula_LiTi2MnGa2FeSi4Bi2Sb4(O10F)2_group_5_000095_relaxed.cif,1.0006118,-0.4987241659086652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTi2MnGa2FeSi4Bi2Sb4(O10F)2_group_5_000095_relaxed.cif,-2.4164875,LiTi2MnGa2FeSi4Bi2Sb4(O10F)2_group_5_000095,2.1025641025641026,1.1276222270408216
CrystalFormer-mp20,formula_LiTiFeO4_group_10_000035_relaxed.cif,0.018613555,-4.071454752799494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiFeO4_group_10_000035_relaxed.cif,-2.5995862,LiTiFeO4_group_10_000035,4.0,1.4142135623730951
CrystalFormer-mp20,formula_LiTbVO4_group_82_000058_relaxed.cif,0.9985186,-1.7851641217540906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTbVO4_group_82_000058_relaxed.cif,-2.934478,LiTbVO4_group_82_000058,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_Lu3NiSn3_group_148_000149_relaxed.cif,0.00071907043,-1.8597980326277288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Lu3NiSn3_group_148_000149_relaxed.cif,-0.6058285,Lu3NiSn3_group_148_000149,4.857142857142857,3.7958086444532637
CrystalFormer-mp20,formula_LiV2Cr(AsS4)2_group_5_000041_relaxed.cif,0.0019625276,-3.3725549060541327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV2Cr(AsS4)2_group_5_000041_relaxed.cif,-0.97945166,LiV2Cr(AsS4)2_group_5_000041,2.7142857142857144,1.2777531299998797
CrystalFormer-mp20,formula_Mn7(FeSi)2_group_166_000595_relaxed.cif,-0.002140157,-0.667229364228359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn7(FeSi)2_group_166_000595_relaxed.cif,0.012032509,Mn7(FeSi)2_group_166_000595,5.636363636363637,1.1499191491521379
CrystalFormer-mp20,formula_MgS4_group_74_000039_relaxed.cif,-0.0005701184,-3.5196241452031782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgS4_group_74_000039_relaxed.cif,-0.97607434,MgS4_group_74_000039,2.4,2.8000000000000003
CrystalFormer-mp20,formula_LiMn2V2(CoO2)2_group_8_000110_relaxed.cif,0.0007818863,-1.936178301115801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn2V2(CoO2)2_group_8_000110_relaxed.cif,-1.2639132,LiMn2V2(CoO2)2_group_8_000110,3.272727272727273,1.1354541815269814
CrystalFormer-mp20,formula_LiPd2Pb_group_225_001740_relaxed.cif,-0.0006999001,-0.5877983617918442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiPd2Pb_group_225_001740_relaxed.cif,-0.4082963,LiPd2Pb_group_225_001740,8.0,0.0
CrystalFormer-mp20,formula_Mo2Se7S_group_156_000125_relaxed.cif,-0.00020159408,-4.539207700389811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2Se7S_group_156_000125_relaxed.cif,-0.027192995,Mo2Se7S_group_156_000125,2.9,2.3
CrystalFormer-mp20,formula_LiMnCuO3_group_7_000069_relaxed.cif,0.007995162,-0.7786023998870908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnCuO3_group_7_000069_relaxed.cif,-1.1490287,LiMnCuO3_group_7_000069,2.0,1.0
CrystalFormer-mp20,formula_LiPHNO6_group_4_000092_relaxed.cif,0.99844575,-1.0319223338868728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiPHNO6_group_4_000092_relaxed.cif,-1.3342212,LiPHNO6_group_4_000092,1.4,0.66332495807108
CrystalFormer-mp20,formula_LiGa_group_225_002606_relaxed.cif,-0.0029528812,-3.998160963366274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGa_group_225_002606_relaxed.cif,-0.24967451,LiGa_group_225_002606,6.0,0.0
CrystalFormer-mp20,formula_LiFe3Ge2(SO9)2_group_2_000066_relaxed.cif,1.0006764,-3.59586298344444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe3Ge2(SO9)2_group_2_000066_relaxed.cif,-1.1950517,LiFe3Ge2(SO9)2_group_2_000066,1.7692307692307692,1.249852062251686
CrystalFormer-mp20,formula_Mg5Sc_group_127_000070_relaxed.cif,-0.00039674342,-2.4319658478653934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg5Sc_group_127_000070_relaxed.cif,0.00994809,Mg5Sc_group_127_000070,8.0,1.4142135623730951
CrystalFormer-mp20,formula_MoS5_group_187_000020_relaxed.cif,0.0055709705,-3.596066363617527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoS5_group_187_000020_relaxed.cif,-0.60984266,MoS5_group_187_000020,1.6666666666666667,0.4714045207910317
CrystalFormer-mp20,formula_Lu2In2Ni4SnGe_group_123_000380_relaxed.cif,-0.0001484789,-2.881657771466586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Lu2In2Ni4SnGe_group_123_000380_relaxed.cif,-0.4351655,Lu2In2Ni4SnGe_group_123_000380,6.0,2.1447610589527217
CrystalFormer-mp20,formula_LiCrMoO8_group_82_000029_relaxed.cif,1.000166,-0.8790625228357656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCrMoO8_group_82_000029_relaxed.cif,-1.2630423,LiCrMoO8_group_82_000029,2.1818181818181817,2.16661368869327
CrystalFormer-mp20,formula_MgZn3_group_166_000003_relaxed.cif,-0.0015855506,-0.0040031587853401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgZn3_group_166_000003_relaxed.cif,-0.14942205,MgZn3_group_166_000003,6.75,1.299038105676658
CrystalFormer-mp20,formula_Mg3MnInFeO15_group_146_000053_relaxed.cif,0.9996917,-8.895855210519552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg3MnInFeO15_group_146_000053_relaxed.cif,-1.251153,Mg3MnInFeO15_group_146_000053,2.2857142857142856,1.829464067837957
CrystalFormer-mp20,formula_LiVO2_group_31_000074_relaxed.cif,0.9980751,-3.248677405955529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiVO2_group_31_000074_relaxed.cif,-2.2281392,LiVO2_group_31_000074,2.0,1.0
CrystalFormer-mp20,formula_MgO4_group_15_000007_relaxed.cif,0.99795926,-3.250526180517104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgO4_group_15_000007_relaxed.cif,-1.1938597,MgO4_group_15_000007,2.0,2.0
CrystalFormer-mp20,formula_MoN_group_186_000105_relaxed.cif,5.805865e-05,-3.0680627561570675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoN_group_186_000105_relaxed.cif,-0.51556104,MoN_group_186_000105,3.0,0.0
CrystalFormer-mp20,formula_LuAg_group_225_002453_relaxed.cif,-0.0005476549,-1.0441346987790034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LuAg_group_225_002453_relaxed.cif,0.12205243,LuAg_group_225_002453,6.0,0.0
CrystalFormer-mp20,formula_Mo2Se12S_group_156_000016_relaxed.cif,0.6407006,-4.6173400065034045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2Se12S_group_156_000016_relaxed.cif,-0.39590204,Mo2Se12S_group_156_000016,3.466666666666667,1.499629583893599
CrystalFormer-mp20,formula_MnCuO2_group_20_000010_relaxed.cif,0.99954486,-5.390199630139263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnCuO2_group_20_000010_relaxed.cif,-1.4241683,MnCuO2_group_20_000010,2.0,1.224744871391589
CrystalFormer-mp20,formula_LiLaNdCrTeO4_group_7_000028_relaxed.cif,0.9974587,-0.6075677482621732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiLaNdCrTeO4_group_7_000028_relaxed.cif,-2.707719,LiLaNdCrTeO4_group_7_000028,2.2222222222222223,1.0304020550550783
CrystalFormer-mp20,formula_MnO6_group_139_000053_relaxed.cif,-0.0043548383,-30.902834853990782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnO6_group_139_000053_relaxed.cif,0.8255229,MnO6_group_139_000053,3.4285714285714284,1.9166296949998198
CrystalFormer-mp20,formula_LiAl3CrS3_group_9_000076_relaxed.cif,0.99568605,-0.0235525028156523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAl3CrS3_group_9_000076_relaxed.cif,-0.9090061,LiAl3CrS3_group_9_000076,3.25,0.6614378277661477
CrystalFormer-mp20,formula_LiVCoO3_group_163_000033_relaxed.cif,-0.0019251257,-8.41033455753852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiVCoO3_group_163_000033_relaxed.cif,-1.7884316,LiVCoO3_group_163_000033,4.333333333333333,4.346134936801767
CrystalFormer-mp20,formula_MnS4_group_141_000007_relaxed.cif,0.0036971197,-2.8477058518068894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnS4_group_141_000007_relaxed.cif,-0.6114408,MnS4_group_141_000007,2.4,0.8
CrystalFormer-mp20,formula_MnSe_group_31_000051_relaxed.cif,-0.001150135,-0.3892660194888196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnSe_group_31_000051_relaxed.cif,-0.242385,MnSe_group_31_000051,4.0,0.0
CrystalFormer-mp20,formula_MgNbCdGaMoClO3_group_36_000096_relaxed.cif,-0.0005097054,-1.2536215171943608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgNbCdGaMoClO3_group_36_000096_relaxed.cif,-1.5733935,MgNbCdGaMoClO3_group_36_000096,2.6666666666666665,1.414213562373095
CrystalFormer-mp20,formula_LiFe2_group_66_000001_relaxed.cif,-0.002604045,-7.497212865771368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe2_group_66_000001_relaxed.cif,0.42551628,LiFe2_group_66_000001,3.3333333333333335,0.9428090415820634
CrystalFormer-mp20,formula_LiMnO6_group_148_000202_relaxed.cif,0.002892144,-5.464468868640796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnO6_group_148_000202_relaxed.cif,-1.0203501,LiMnO6_group_148_000202,2.25,2.165063509461097
CrystalFormer-mp20,formula_Mg2O3_group_15_000383_relaxed.cif,0.9977027,-1.7753729270262948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg2O3_group_15_000383_relaxed.cif,-2.2455835,Mg2O3_group_15_000383,4.0,1.0954451150103321
CrystalFormer-mp20,formula_LiY4GaGe4Ru_group_82_000060_relaxed.cif,-0.0021882579,-0.0706838293230766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiY4GaGe4Ru_group_82_000060_relaxed.cif,-0.76354015,LiY4GaGe4Ru_group_82_000060,4.0,1.9069251784911847
CrystalFormer-mp20,formula_LiMgRuPbO6_group_216_000195_relaxed.cif,-0.0032040179,-8.937537404574172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMgRuPbO6_group_216_000195_relaxed.cif,-1.0115706,LiMgRuPbO6_group_216_000195,4.8,3.9191835884530852
CrystalFormer-mp20,formula_LiMn3O6_group_10_000015_relaxed.cif,0.00056850165,-4.643764024797288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn3O6_group_10_000015_relaxed.cif,-1.2851094,LiMn3O6_group_10_000015,2.4,1.3564659966250538
CrystalFormer-mp20,formula_MnAlS6_group_74_000070_relaxed.cif,0.0016716942,-9.734115655692662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnAlS6_group_74_000070_relaxed.cif,-0.60852015,MnAlS6_group_74_000070,1.75,1.6393596310755
CrystalFormer-mp20,formula_MnAl2Tc_group_225_001869_relaxed.cif,1.0952353e-06,1.0780795551830469e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnAl2Tc_group_225_001869_relaxed.cif,-0.3420146,MnAl2Tc_group_225_001869,8.0,0.0
CrystalFormer-mp20,formula_Mn2V6NiB2P5_group_42_000025_relaxed.cif,-0.0011839531,-3.467251549270782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2V6NiB2P5_group_42_000025_relaxed.cif,-0.6965463,Mn2V6NiB2P5_group_42_000025,3.625,2.666341125962693
CrystalFormer-mp20,formula_LiCuF10_group_10_000043_relaxed.cif,0.99869466,-2.871452066047828e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuF10_group_10_000043_relaxed.cif,-1.3545169,LiCuF10_group_10_000043,1.8333333333333333,1.8633899812498247
CrystalFormer-mp20,formula_LiGaPd2_group_225_000816_relaxed.cif,-0.0007387139,-7.352044101391815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGaPd2_group_225_000816_relaxed.cif,-0.68935764,LiGaPd2_group_225_000816,8.0,0.0
CrystalFormer-mp20,formula_MgS3_group_160_000140_relaxed.cif,-0.00018992275,-4.835764351994128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgS3_group_160_000140_relaxed.cif,-0.9795103,MgS3_group_160_000140,6.0,0.0
CrystalFormer-mp20,formula_MgF4_group_115_000000_relaxed.cif,1.0014185,-4.118320960267032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgF4_group_115_000000_relaxed.cif,-0.80554545,MgF4_group_115_000000,1.6,1.2000000000000002
CrystalFormer-mp20,formula_LiMg3(TiGe)4_group_121_000081_relaxed.cif,0.0013166554,-1.4857361633697996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg3(TiGe)4_group_121_000081_relaxed.cif,-0.4280369,LiMg3(TiGe)4_group_121_000081,7.0,1.4142135623730951
CrystalFormer-mp20,formula_MoCl3_group_187_000181_relaxed.cif,0.0021768883,-6.48889404490948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoCl3_group_187_000181_relaxed.cif,-1.3563206,MoCl3_group_187_000181,1.5,0.8660254037844386
CrystalFormer-mp20,formula_LiMg2Sn_group_186_000069_relaxed.cif,0.00044779852,-1.6875598368032705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg2Sn_group_186_000069_relaxed.cif,-0.100141644,LiMg2Sn_group_186_000069,6.5,5.5
CrystalFormer-mp20,formula_Mo2P_group_12_000558_relaxed.cif,-4.5001507e-06,-2.5601732167316937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2P_group_12_000558_relaxed.cif,-0.43240118,Mo2P_group_12_000558,6.333333333333333,1.247219128924647
CrystalFormer-mp20,formula_MnMoO5_group_149_000003_relaxed.cif,-0.00170381,-9.358998552095636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnMoO5_group_149_000003_relaxed.cif,-0.5162195,MnMoO5_group_149_000003,4.0,4.375255094603872
CrystalFormer-mp20,formula_LuAs_group_140_000088_relaxed.cif,-0.0014117211,-1.9228272895466376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LuAs_group_140_000088_relaxed.cif,-1.7374008,LuAs_group_140_000088,4.0,0.0
CrystalFormer-mp20,formula_LiCuF6_group_148_000116_relaxed.cif,0.99934435,-2.002906876420737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuF6_group_148_000116_relaxed.cif,-1.8148421,LiCuF6_group_148_000116,2.25,2.165063509461097
CrystalFormer-mp20,formula_Mo5Se14S3_group_156_000069_relaxed.cif,0.0030554086,-4.840322685270505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo5Se14S3_group_156_000069_relaxed.cif,-0.40871763,Mo5Se14S3_group_156_000069,3.0526315789473686,3.8178760175415016
CrystalFormer-mp20,formula_MoS4_group_164_000320_relaxed.cif,-0.00036704168,-14.396024167313572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoS4_group_164_000320_relaxed.cif,-0.84587884,MoS4_group_164_000320,2.8,1.8330302779823362
CrystalFormer-mp20,formula_MnAl_group_225_001129_relaxed.cif,-0.000875026,-4.539788805762841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnAl_group_225_001129_relaxed.cif,0.36078098,MnAl_group_225_001129,6.0,0.0
CrystalFormer-mp20,formula_LiNb4Si6PdRu5_group_83_000000_relaxed.cif,0.0019578487,-7.0612307924159925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNb4Si6PdRu5_group_83_000000_relaxed.cif,0.13120311,LiNb4Si6PdRu5_group_83_000000,3.8823529411764706,1.4904540540376385
CrystalFormer-mp20,formula_MgPd_group_225_001936_relaxed.cif,5.0324947e-05,-2.581887973666053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgPd_group_225_001936_relaxed.cif,-0.66934586,MgPd_group_225_001936,8.0,0.0
CrystalFormer-mp20,formula_Mo2Se5S_group_156_000082_relaxed.cif,0.31381112,-3.6427310879475785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2Se5S_group_156_000082_relaxed.cif,-0.09661422,Mo2Se5S_group_156_000082,3.875,1.964529205687714
CrystalFormer-mp20,formula_LiTaCuS4_group_82_000044_relaxed.cif,0.99964964,-0.11291176554696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTaCuS4_group_82_000044_relaxed.cif,-1.149677,LiTaCuS4_group_82_000044,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_LiSnO2_group_13_000020_relaxed.cif,0.9844141,-5.279254674721946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiSnO2_group_13_000020_relaxed.cif,-2.024837,LiSnO2_group_13_000020,4.0,0.0
CrystalFormer-mp20,formula_LiCrNiO6_group_10_000009_relaxed.cif,-0.000207223,-1.5331371876410474e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCrNiO6_group_10_000009_relaxed.cif,-1.2286749,LiCrNiO6_group_10_000009,1.7777777777777777,1.547598697464902
CrystalFormer-mp20,formula_LiSbO2_group_14_000147_relaxed.cif,-0.0033109859,-1.48838505034574e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiSbO2_group_14_000147_relaxed.cif,-1.8883438,LiSbO2_group_14_000147,4.0,0.0
CrystalFormer-mp20,formula_LiTi2NiO2_group_10_000033_relaxed.cif,-0.0014157407,-7.270714174681826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTi2NiO2_group_10_000033_relaxed.cif,-1.3930662,LiTi2NiO2_group_10_000033,2.6666666666666665,0.8498365855987975
CrystalFormer-mp20,formula_LiV5S18_group_10_000031_relaxed.cif,0.99766433,-6.095681603309796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV5S18_group_10_000031_relaxed.cif,-0.97765684,LiV5S18_group_10_000031,2.25,1.689427911059441
CrystalFormer-mp20,formula_LiCoO2_group_12_000711_relaxed.cif,0.004035156,-7.051059943598276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCoO2_group_12_000711_relaxed.cif,-1.5078665,LiCoO2_group_12_000711,3.0,0.7071067811865476
CrystalFormer-mp20,formula_LiMg(PO4)2_group_5_000053_relaxed.cif,0.99877656,-0.2448306097443229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg(PO4)2_group_5_000053_relaxed.cif,-1.3125305,LiMg(PO4)2_group_5_000053,1.8333333333333333,1.0671873729054748
CrystalFormer-mp20,formula_Mo6Ir_group_223_000031_relaxed.cif,-0.00086218864,-2.783405305821569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo6Ir_group_223_000031_relaxed.cif,1.6977308,Mo6Ir_group_223_000031,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_LiV3(PO6)2_group_5_000175_relaxed.cif,1.0003153,-0.9445211846023356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV3(PO6)2_group_5_000175_relaxed.cif,-2.024664,LiV3(PO6)2_group_5_000175,1.7777777777777777,1.1811273125260722
CrystalFormer-mp20,formula_MnBiPdRu_group_216_000083_relaxed.cif,-0.0009814501,-0.5440214388298906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnBiPdRu_group_216_000083_relaxed.cif,-0.015164837,MnBiPdRu_group_216_000083,8.0,0.0
CrystalFormer-mp20,formula_Lu2Ga8Co5_group_65_000101_relaxed.cif,-9.854883e-05,-3.408288269023257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Lu2Ga8Co5_group_65_000101_relaxed.cif,-0.37456274,Lu2Ga8Co5_group_65_000101,4.0,1.2649110640673518
CrystalFormer-mp20,formula_MoS_group_187_000132_relaxed.cif,0.504199,-11.651168307107712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoS_group_187_000132_relaxed.cif,-0.8022839,MoS_group_187_000132,6.0,0.0
CrystalFormer-mp20,formula_LiO6_group_176_000028_relaxed.cif,0.6449082,-1.2180943582460175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiO6_group_176_000028_relaxed.cif,-0.671386,LiO6_group_176_000028,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_Mn2Si_group_43_000009_relaxed.cif,-0.0011555627,-2.7063684989061314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2Si_group_43_000009_relaxed.cif,-0.34710848,Mn2Si_group_43_000009,10.0,0.0
CrystalFormer-mp20,formula_LiGa2Ru_group_225_001600_relaxed.cif,-0.0018913113,-1.9564123409108386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGa2Ru_group_225_001600_relaxed.cif,-0.35411763,LiGa2Ru_group_225_001600,8.0,0.0
CrystalFormer-mp20,formula_LiFeO2_group_58_000020_relaxed.cif,0.002953995,-1.6976516149650857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeO2_group_58_000020_relaxed.cif,-2.0052826,LiFeO2_group_58_000020,6.0,0.0
CrystalFormer-mp20,formula_LiVO4_group_14_000337_relaxed.cif,0.9876927,-8.957016398593026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiVO4_group_14_000337_relaxed.cif,-1.9013181,LiVO4_group_14_000337,3.0,2.160246899469287
CrystalFormer-mp20,formula_LiSc2Ru_group_225_002303_relaxed.cif,-0.0016365796,9.0447581192098e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiSc2Ru_group_225_002303_relaxed.cif,-0.37932986,LiSc2Ru_group_225_002303,8.0,0.0
CrystalFormer-mp20,formula_Lu2Ge_group_43_000005_relaxed.cif,-0.0003421381,-1.119967599005316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Lu2Ge_group_43_000005_relaxed.cif,-0.68540955,Lu2Ge_group_43_000005,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_LiAlSiO4_group_82_000071_relaxed.cif,0.9983938,-0.3332854283561269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAlSiO4_group_82_000071_relaxed.cif,-3.2157536,LiAlSiO4_group_82_000071,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_LiCr2CoS8_group_2_000082_relaxed.cif,0.00034736097,-2.7938395344360694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCr2CoS8_group_2_000082_relaxed.cif,-0.8889315,LiCr2CoS8_group_2_000082,2.8333333333333335,1.7480147469502527
CrystalFormer-mp20,formula_Li8V3CoO8F_group_1_000356_relaxed.cif,0.99820614,-0.0926318785834604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Li8V3CoO8F_group_1_000356_relaxed.cif,-2.1079128,Li8V3CoO8F_group_1_000356,3.0952380952380953,0.7499055118106488
CrystalFormer-mp20,formula_MnS6_group_162_000017_relaxed.cif,0.0059157163,-10.562253116386426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnS6_group_162_000017_relaxed.cif,-0.39406192,MnS6_group_162_000017,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_LiCr2O2_group_69_000022_relaxed.cif,0.0020263344,-1.248408030578861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCr2O2_group_69_000022_relaxed.cif,-1.3648434,LiCr2O2_group_69_000022,2.4,0.4898979485566356
CrystalFormer-mp20,formula_Mn2FeO6_group_146_000032_relaxed.cif,-0.001858212,-0.0502456298401652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2FeO6_group_146_000032_relaxed.cif,-1.6229609,Mn2FeO6_group_146_000032,4.0,1.4142135623730951
CrystalFormer-mp20,formula_LiMn2OF2_group_4_000074_relaxed.cif,0.0003645271,-2.2784276252498765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn2OF2_group_4_000074_relaxed.cif,-2.4172857,LiMn2OF2_group_4_000074,2.6666666666666665,1.5986105077709065
CrystalFormer-mp20,formula_LiCu_group_59_000045_relaxed.cif,0.00051993877,7.285806952296305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCu_group_59_000045_relaxed.cif,-0.02581796,LiCu_group_59_000045,12.0,0.0
CrystalFormer-mp20,formula_LiFe(P3O5)2_group_5_000022_relaxed.cif,0.99856687,-1.1900811672056288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe(P3O5)2_group_5_000022_relaxed.cif,-1.9148887,LiFe(P3O5)2_group_5_000022,1.7777777777777777,1.030402055055078
CrystalFormer-mp20,formula_LiFeWO4_group_13_000009_relaxed.cif,0.9989252,-0.9049494126168948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeWO4_group_13_000009_relaxed.cif,-2.0802183,LiFeWO4_group_13_000009,3.4285714285714284,0.9035079029052513
CrystalFormer-mp20,formula_LiIn4Cu3S16_group_111_000001_relaxed.cif,0.00633144,-6.862267275271986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiIn4Cu3S16_group_111_000001_relaxed.cif,-0.7609621,LiIn4Cu3S16_group_111_000001,3.6666666666666665,1.0274023338281628
CrystalFormer-mp20,formula_LiCu2NiTe8_group_5_000127_relaxed.cif,1.0048958,-1.3234421395999705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCu2NiTe8_group_5_000127_relaxed.cif,-0.38364428,LiCu2NiTe8_group_5_000127,3.8333333333333335,1.0671873729054748
CrystalFormer-mp20,formula_LiBeGaRu_group_216_000121_relaxed.cif,-0.0018345378,-2.555389007046789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiBeGaRu_group_216_000121_relaxed.cif,-0.258642,LiBeGaRu_group_216_000121,8.0,0.0
CrystalFormer-mp20,formula_LiCuO2_group_14_000125_relaxed.cif,0.0019721836,-2.621775523916643e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuO2_group_14_000125_relaxed.cif,-1.4033213,LiCuO2_group_14_000125,4.0,0.0
CrystalFormer-mp20,formula_LiCo2Cu2Ni7(PO5)2_group_5_000108_relaxed.cif,0.0019523539,-0.0305338711072944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCo2Cu2Ni7(PO5)2_group_5_000108_relaxed.cif,-1.0223129,LiCo2Cu2Ni7(PO5)2_group_5_000108,2.4166666666666665,1.3202482931462383
CrystalFormer-mp20,formula_Mg6CdIn2Pb_group_8_000237_relaxed.cif,-0.00059024617,-0.0155871916474002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg6CdIn2Pb_group_8_000237_relaxed.cif,-0.05552648,Mg6CdIn2Pb_group_8_000237,9.0,2.932575659723036
CrystalFormer-mp20,formula_Mg2Si4Ru_group_87_000016_relaxed.cif,-0.0008639693,-6.058339058630556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg2Si4Ru_group_87_000016_relaxed.cif,0.2865481,Mg2Si4Ru_group_87_000016,5.714285714285714,2.710523708715754
CrystalFormer-mp20,formula_LiCuSiO8_group_82_000050_relaxed.cif,0.9970939,-0.7827683118683039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuSiO8_group_82_000050_relaxed.cif,-0.95669234,LiCuSiO8_group_82_000050,2.1818181818181817,2.1666136886932703
CrystalFormer-mp20,formula_Mo3S6Cl_group_186_000057_relaxed.cif,-0.00034485385,-5.8041789674635575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo3S6Cl_group_186_000057_relaxed.cif,-0.9357631,Mo3S6Cl_group_186_000057,2.8,1.8330302779823362
CrystalFormer-mp20,formula_Mn2FeNiO2_group_55_000015_relaxed.cif,0.9987153,-3.2295373506021425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2FeNiO2_group_55_000015_relaxed.cif,-0.87500954,Mn2FeNiO2_group_55_000015,2.0,0.816496580927726
CrystalFormer-mp20,formula_LiMn2O4_group_21_000000_relaxed.cif,0.0011840016,-7.70520978317789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMn2O4_group_21_000000_relaxed.cif,-1.2835937,LiMn2O4_group_21_000000,2.2857142857142856,0.6998542122237652
CrystalFormer-mp20,formula_MnNb4P_group_124_000010_relaxed.cif,-8.739531e-06,-2.965890800924676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnNb4P_group_124_000010_relaxed.cif,-0.45775753,MnNb4P_group_124_000010,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_MgVNO_group_9_000062_relaxed.cif,0.99989986,-2.591813137592925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgVNO_group_9_000062_relaxed.cif,-1.620175,MgVNO_group_9_000062,5.75,0.4330127018922193
CrystalFormer-mp20,formula_LiAl4_group_127_000157_relaxed.cif,-0.0011598766,-3.3843455053974685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAl4_group_127_000157_relaxed.cif,-0.08786838,LiAl4_group_127_000157,7.6,1.2
CrystalFormer-mp20,formula_MnWNO2_group_4_000083_relaxed.cif,0.99923086,-1.4950208075630655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnWNO2_group_4_000083_relaxed.cif,-1.5125085,MnWNO2_group_4_000083,2.8,1.469693845669907
CrystalFormer-mp20,formula_LiMnCrO9_group_163_000030_relaxed.cif,0.0022293404,-6.47867432529152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnCrO9_group_163_000030_relaxed.cif,-0.8183404,LiMnCrO9_group_163_000030,2.5,2.0615528128088303
CrystalFormer-mp20,formula_LiMnFeO6_group_163_000007_relaxed.cif,0.0005781986,-3.6232870256469023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnFeO6_group_163_000007_relaxed.cif,-1.3780447,LiMnFeO6_group_163_000007,4.0,1.4142135623730951
CrystalFormer-mp20,formula_MoO2_group_13_000010_relaxed.cif,0.0016246587,-5.258127864928038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoO2_group_13_000010_relaxed.cif,-1.9462909,MoO2_group_13_000010,4.0,1.4142135623730951
CrystalFormer-mp20,formula_LiTi6Mn(FeSn8)2_group_10_000076_relaxed.cif,0.00029138103,-6.397225668768521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTi6Mn(FeSn8)2_group_10_000076_relaxed.cif,-0.19599508,LiTi6Mn(FeSn8)2_group_10_000076,4.3076923076923075,3.085564787712551
CrystalFormer-mp20,formula_MnO3_group_161_000013_relaxed.cif,-0.0020394847,-6.13290967905683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnO3_group_161_000013_relaxed.cif,-0.7914603,MnO3_group_161_000013,3.0,1.7320508075688772
CrystalFormer-mp20,formula_LiMnSi2(O5F)2_group_5_000049_relaxed.cif,1.0012224,-0.6165868661747722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnSi2(O5F)2_group_5_000049_relaxed.cif,-1.8213286,LiMnSi2(O5F)2_group_5_000049,1.5,0.7071067811865476
CrystalFormer-mp20,formula_LiFeCoP4(O5F)2_group_12_000881_relaxed.cif,0.99720585,-11.718310487546754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeCoP4(O5F)2_group_12_000881_relaxed.cif,-1.9501998,LiFeCoP4(O5F)2_group_12_000881,2.3157894736842106,1.3397812696166163
CrystalFormer-mp20,formula_LiMg4_group_187_000004_relaxed.cif,-0.0001255013,-1.630985180562513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg4_group_187_000004_relaxed.cif,-0.0018703341,LiMg4_group_187_000004,11.2,0.9797958971132713
CrystalFormer-mp20,formula_MnMoC2_group_182_000007_relaxed.cif,0.0010359101,-2.560167717799935e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnMoC2_group_182_000007_relaxed.cif,-0.028053582,MnMoC2_group_182_000007,6.0,0.0
CrystalFormer-mp20,formula_MnFeO2_group_74_000182_relaxed.cif,0.0010726042,-2.0489879176632964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnFeO2_group_74_000182_relaxed.cif,-1.6153928,MnFeO2_group_74_000182,4.0,0.0
CrystalFormer-mp20,formula_Mn2Sn4Ru_group_87_000026_relaxed.cif,-0.000879433,-4.022984144509191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2Sn4Ru_group_87_000026_relaxed.cif,0.08161704,Mn2Sn4Ru_group_87_000026,6.285714285714286,2.3733211036908783
CrystalFormer-mp20,formula_LiSn_group_225_001645_relaxed.cif,0.0005684197,-3.314326047937565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiSn_group_225_001645_relaxed.cif,-0.31451082,LiSn_group_225_001645,6.0,0.0
CrystalFormer-mp20,formula_LiCo2CuO6_group_10_000069_relaxed.cif,-0.0013769232,-3.1139650138422703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCo2CuO6_group_10_000069_relaxed.cif,-0.9969965,LiCo2CuO6_group_10_000069,2.6,1.6248076809271923
CrystalFormer-mp20,formula_LiNiO6_group_148_000005_relaxed.cif,-0.00053424016,-5.443226146270923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNiO6_group_148_000005_relaxed.cif,-0.68527496,LiNiO6_group_148_000005,2.25,2.165063509461097
CrystalFormer-mp20,formula_Mg2Pd_group_189_000257_relaxed.cif,-0.0009889305,-3.254282107489715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg2Pd_group_189_000257_relaxed.cif,-0.43532228,Mg2Pd_group_189_000257,5.555555555555555,0.9558139185602919
CrystalFormer-mp20,formula_Mn3P2_group_46_000005_relaxed.cif,-0.0009797886,-3.96765256212069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn3P2_group_46_000005_relaxed.cif,-0.514888,Mn3P2_group_46_000005,6.0,1.6733200530681511
CrystalFormer-mp20,formula_MnCr2_group_20_000013_relaxed.cif,-0.0014959127,-1.721912812487031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnCr2_group_20_000013_relaxed.cif,0.054806843,MnCr2_group_20_000013,8.0,0.0
CrystalFormer-mp20,formula_LiFe(CuO)2_group_2_000236_relaxed.cif,0.99791086,-0.8333418969132644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe(CuO)2_group_2_000236_relaxed.cif,-1.1228175,LiFe(CuO)2_group_2_000236,2.5,0.9574271077563381
CrystalFormer-mp20,formula_LiFe2(CuO6)4_group_2_000231_relaxed.cif,0.43407533,-3.30168990286425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe2(CuO6)4_group_2_000231_relaxed.cif,-0.6006547,LiFe2(CuO6)4_group_2_000231,1.8064516129032258,1.4009065000392555
CrystalFormer-mp20,formula_LiMnCo_group_74_000078_relaxed.cif,-0.00045949966,-1.883163831136375e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnCo_group_74_000078_relaxed.cif,0.023873031,LiMnCo_group_74_000078,8.666666666666666,3.7712361663282534
CrystalFormer-mp20,formula_MnAlIn_group_216_000090_relaxed.cif,-0.00112186,-1.6699164273289977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnAlIn_group_216_000090_relaxed.cif,0.45404944,MnAlIn_group_216_000090,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Mg4CuWO13_group_65_000060_relaxed.cif,0.000390023,-10.168332269390202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg4CuWO13_group_65_000060_relaxed.cif,-1.2204372,Mg4CuWO13_group_65_000060,2.4210526315789473,1.6643566632465157
CrystalFormer-mp20,formula_LiZnGa_group_216_000222_relaxed.cif,-0.0034607537,-2.450651199466182e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiZnGa_group_216_000222_relaxed.cif,-0.3102377,LiZnGa_group_216_000222,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_LiF2_group_15_000109_relaxed.cif,0.998894,-7.703625804747993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiF2_group_15_000109_relaxed.cif,-1.5633421,LiF2_group_15_000109,3.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_LiVFeO6_group_163_000015_relaxed.cif,0.027382545,-2.498589819243305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiVFeO6_group_163_000015_relaxed.cif,-1.7466519,LiVFeO6_group_163_000015,3.3333333333333335,1.8856180831641267
CrystalFormer-mp20,formula_LiNi5O8_group_12_000721_relaxed.cif,0.0010972619,-5.895003894979367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNi5O8_group_12_000721_relaxed.cif,-0.7909366,LiNi5O8_group_12_000721,3.2857142857142856,1.0301575072754257
CrystalFormer-mp20,formula_LiFe2F6_group_10_000028_relaxed.cif,1.0008245,-12.784156227312476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFe2F6_group_10_000028_relaxed.cif,-2.7912235,LiFe2F6_group_10_000028,2.6666666666666665,1.8257418583505538
CrystalFormer-mp20,formula_LiWO6_group_11_000026_relaxed.cif,0.9995643,-3.9437542701774055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiWO6_group_11_000026_relaxed.cif,-1.372909,LiWO6_group_11_000026,2.0,0.8660254037844386
CrystalFormer-mp20,formula_MnFe3_group_225_001726_relaxed.cif,-0.0018661879,-8.609939636251046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnFe3_group_225_001726_relaxed.cif,-0.03739585,MnFe3_group_225_001726,8.0,0.0
CrystalFormer-mp20,formula_LiGd2Ni7(PO4)2_group_5_000145_relaxed.cif,0.9994848,-1.7887174389218914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGd2Ni7(PO4)2_group_5_000145_relaxed.cif,-1.6675291,LiGd2Ni7(PO4)2_group_5_000145,2.0,0.9486832980505138
CrystalFormer-mp20,formula_Mn2CrCuSi_group_46_000031_relaxed.cif,-0.0012679435,-1.5322088398850324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2CrCuSi_group_46_000031_relaxed.cif,-0.10388668,Mn2CrCuSi_group_46_000031,6.0,2.1908902300206643
CrystalFormer-mp20,formula_MgO2_group_15_000256_relaxed.cif,0.99963367,-6.000342569100205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgO2_group_15_000256_relaxed.cif,-1.9726926,MgO2_group_15_000256,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_Lu2Ag_group_187_000156_relaxed.cif,0.0008944385,-1.89963069415078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Lu2Ag_group_187_000156_relaxed.cif,-0.12307343,Lu2Ag_group_187_000156,4.0,1.4142135623730951
CrystalFormer-mp20,formula_MnO_group_58_000030_relaxed.cif,-0.0009972379,-0.0678097580141199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnO_group_58_000030_relaxed.cif,-2.0218546,MnO_group_58_000030,3.0,0.0
CrystalFormer-mp20,formula_LiV2(OF2)2_group_12_000934_relaxed.cif,1.0004731,-22.837836565543665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiV2(OF2)2_group_12_000934_relaxed.cif,-2.814835,LiV2(OF2)2_group_12_000934,3.3333333333333335,1.1547005383792515
CrystalFormer-mp20,formula_Mo2Se9S_group_156_000026_relaxed.cif,0.005912494,-6.707118821207968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2Se9S_group_156_000026_relaxed.cif,-0.52293175,Mo2Se9S_group_156_000026,2.8333333333333335,1.343709624716425
CrystalFormer-mp20,formula_LiMg5Sb2_group_115_000076_relaxed.cif,0.00082434714,-1.8546003528240425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg5Sb2_group_115_000076_relaxed.cif,-0.33704215,LiMg5Sb2_group_115_000076,4.5,1.5
CrystalFormer-mp20,formula_MnTc2(MoN2)2_group_69_000019_relaxed.cif,-0.00070491433,-4.58186006872743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnTc2(MoN2)2_group_69_000019_relaxed.cif,0.08814706,MnTc2(MoN2)2_group_69_000019,3.111111111111111,2.078698548207745
CrystalFormer-mp20,formula_LiFeO4_group_14_000216_relaxed.cif,0.9989643,-3.220733905489031e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeO4_group_14_000216_relaxed.cif,-1.1508992,LiFeO4_group_14_000216,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_LiTlGaRu_group_216_000043_relaxed.cif,-0.0018188767,-1.1648608259862421e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTlGaRu_group_216_000043_relaxed.cif,-0.12458514,LiTlGaRu_group_216_000043,8.0,0.0
CrystalFormer-mp20,formula_LiO4_group_141_000015_relaxed.cif,0.0028793924,-5.84982637911729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiO4_group_141_000015_relaxed.cif,-0.49808812,LiO4_group_141_000015,1.6,1.2
CrystalFormer-mp20,formula_LiAc2Pb_group_225_000266_relaxed.cif,-0.0006101504,-0.1662420425146921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAc2Pb_group_225_000266_relaxed.cif,-0.31039116,LiAc2Pb_group_225_000266,8.0,0.0
CrystalFormer-mp20,formula_LiF12_group_200_000021_relaxed.cif,0.004527651,-8.56613393028174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiF12_group_200_000021_relaxed.cif,-0.56653357,LiF12_group_200_000021,2.769230769230769,2.6646935501059645
CrystalFormer-mp20,formula_LiNd2Ru2(NO)4_group_83_000002_relaxed.cif,-0.0016619563,-2.385643148821691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNd2Ru2(NO)4_group_83_000002_relaxed.cif,-0.8335576,LiNd2Ru2(NO)4_group_83_000002,1.5384615384615385,1.08240363688233
CrystalFormer-mp20,formula_LiAlO2_group_176_000038_relaxed.cif,0.9937974,-4.701323495508186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAlO2_group_176_000038_relaxed.cif,-2.9335735,LiAlO2_group_176_000038,2.5,2.0615528128088303
CrystalFormer-mp20,formula_LiNiO5_group_176_000019_relaxed.cif,-0.0019922853,-60.87419146908682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNiO5_group_176_000019_relaxed.cif,0.8249247,LiNiO5_group_176_000019,4.0,2.32992949004287
CrystalFormer-mp20,formula_LiCo5(Si2O3)2_group_5_000081_relaxed.cif,0.0011823922,-2.3264022881827544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCo5(Si2O3)2_group_5_000081_relaxed.cif,-1.1599852,LiCo5(Si2O3)2_group_5_000081,2.375,2.5708704751503917
CrystalFormer-mp20,formula_LiTl2FeSe4_group_121_000060_relaxed.cif,0.0029768199,-1.0913025697479293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTl2FeSe4_group_121_000060_relaxed.cif,-0.60169625,LiTl2FeSe4_group_121_000060,3.0,1.0
CrystalFormer-mp20,formula_LiTiFeO6_group_163_000002_relaxed.cif,0.0018096045,-2.9773013484325896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiFeO6_group_163_000002_relaxed.cif,-1.8296037,LiTiFeO6_group_163_000002,3.3333333333333335,1.8856180831641267
CrystalFormer-mp20,formula_LiTi2V4Co2CuO6_group_5_000093_relaxed.cif,-0.0011749566,-2.0900338393366766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTi2V4Co2CuO6_group_5_000093_relaxed.cif,-1.669013,LiTi2V4Co2CuO6_group_5_000093,4.375,1.4523687548277813
CrystalFormer-mp20,formula_LiSbRuRh_group_216_000246_relaxed.cif,-0.0014926158,-6.853619096470169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiSbRuRh_group_216_000246_relaxed.cif,-0.44372192,LiSbRuRh_group_216_000246,8.0,0.0
CrystalFormer-mp20,formula_Mo4Se9_group_156_000078_relaxed.cif,0.9859375,-0.944273352981548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo4Se9_group_156_000078_relaxed.cif,-0.6935276,Mo4Se9_group_156_000078,1.3846153846153846,0.6249260311258431
CrystalFormer-mp20,formula_LiNi2O3_group_7_000019_relaxed.cif,-0.00054487213,-1.6469940421255895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNi2O3_group_7_000019_relaxed.cif,-1.1638639,LiNi2O3_group_7_000019,5.333333333333333,0.4714045207910316
CrystalFormer-mp20,formula_Mn2AlTc_group_225_000231_relaxed.cif,-0.0009063706,8.48929423130707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2AlTc_group_225_000231_relaxed.cif,-0.17236923,Mn2AlTc_group_225_000231,8.0,0.0
CrystalFormer-mp20,formula_MnFeO4_group_14_000381_relaxed.cif,-0.0029329024,-2.5178372874142866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnFeO4_group_14_000381_relaxed.cif,-1.6206459,MnFeO4_group_14_000381,4.0,1.4142135623730951
CrystalFormer-mp20,formula_LiMg_group_225_002676_relaxed.cif,-0.00058168545,-4.909459462328047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg_group_225_002676_relaxed.cif,0.08406715,LiMg_group_225_002676,6.0,0.0
CrystalFormer-mp20,formula_Mo2Se11S2_group_156_000132_relaxed.cif,0.8956096,-7.944382739378283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2Se11S2_group_156_000132_relaxed.cif,-0.45578834,Mo2Se11S2_group_156_000132,3.066666666666667,0.9977753031397179
CrystalFormer-mp20,formula_LiO3_group_176_000015_relaxed.cif,-0.0016888157,-11.183061034684396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiO3_group_176_000015_relaxed.cif,-0.83586156,LiO3_group_176_000015,3.0,1.7320508075688772
CrystalFormer-mp20,formula_LiFeO3_group_7_000011_relaxed.cif,0.99892724,-5.469109410569363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeO3_group_7_000011_relaxed.cif,-1.5156883,LiFeO3_group_7_000011,2.0,1.0954451150103321
CrystalFormer-mp20,formula_MgZn2_group_186_000121_relaxed.cif,-0.0005029775,-1.4607559061680775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgZn2_group_186_000121_relaxed.cif,-0.07292593,MgZn2_group_186_000121,4.333333333333333,4.027681991198191
CrystalFormer-mp20,formula_Mo5Se27S_group_156_000002_relaxed.cif,-0.011557847,-3.754013242909248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo5Se27S_group_156_000002_relaxed.cif,-0.7451024,Mo5Se27S_group_156_000002,2.212121212121212,1.36531882740228
CrystalFormer-mp20,formula_LiCu(P3O8)2_group_5_000085_relaxed.cif,0.007147152,-3.177128178845411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCu(P3O8)2_group_5_000085_relaxed.cif,-1.9219456,LiCu(P3O8)2_group_5_000085,2.0,0.7637626158259734
CrystalFormer-mp20,formula_LiGaAg_group_216_000131_relaxed.cif,-0.0015514977,-9.57778854847767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGaAg_group_216_000131_relaxed.cif,-0.28545192,LiGaAg_group_216_000131,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_LiCuO6_group_132_000000_relaxed.cif,0.0033253245,-23.14721833926344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuO6_group_132_000000_relaxed.cif,1.1982007,LiCuO6_group_132_000000,3.5,0.7071067811865476
CrystalFormer-mp20,formula_Mo4S_group_129_000194_relaxed.cif,-0.0026531406,-5.763721938734557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo4S_group_129_000194_relaxed.cif,0.41811886,Mo4S_group_129_000194,4.0,2.0
CrystalFormer-mp20,formula_Mg5Sn2_group_113_000000_relaxed.cif,6.168708e-05,-1.0728963625387522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mg5Sn2_group_113_000000_relaxed.cif,-0.11394222,Mg5Sn2_group_113_000000,4.285714285714286,1.1605769149479943
CrystalFormer-mp20,formula_LiCaFeO3_group_2_000402_relaxed.cif,0.9984642,-1.766669966912546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCaFeO3_group_2_000402_relaxed.cif,-2.1546102,LiCaFeO3_group_2_000402,2.8333333333333335,1.2133516482134197
CrystalFormer-mp20,formula_MoSe12S_group_156_000009_relaxed.cif,0.13968024,-5.580124911119382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoSe12S_group_156_000009_relaxed.cif,-0.4630364,MoSe12S_group_156_000009,2.9285714285714284,2.1535447759544764
CrystalFormer-mp20,formula_LiF_group_4_000051_relaxed.cif,0.9980215,-0.1115329847362338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiF_group_4_000051_relaxed.cif,-3.0870926,LiF_group_4_000051,4.0,0.0
CrystalFormer-mp20,formula_LiRu2_group_24_000008_relaxed.cif,-0.001247704,-4.525401035314969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiRu2_group_24_000008_relaxed.cif,0.0923489,LiRu2_group_24_000008,8.666666666666666,3.7712361663282534
CrystalFormer-mp20,formula_LiSbRh_group_216_000129_relaxed.cif,-0.00091182813,-2.1804932025535546e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiSbRh_group_216_000129_relaxed.cif,-0.6958513,LiSbRh_group_216_000129,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Mo2O5_group_7_000023_relaxed.cif,-0.0011890605,-3.9743428620339523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2O5_group_7_000023_relaxed.cif,-1.5027,Mo2O5_group_7_000023,2.2857142857142856,0.8806305718527108
CrystalFormer-mp20,formula_Mo2Se3_group_156_000215_relaxed.cif,-0.0014440119,-2.4505227173880857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2Se3_group_156_000215_relaxed.cif,-0.7676208,Mo2Se3_group_156_000215,2.4,0.9165151389911681
CrystalFormer-mp20,formula_Mn2CoO9_group_166_000074_relaxed.cif,0.011373371,-8.347171122625971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mn2CoO9_group_166_000074_relaxed.cif,-0.50769913,Mn2CoO9_group_166_000074,1.6666666666666667,2.229848026709942
CrystalFormer-mp20,formula_MnSi4Ge2Mo_group_116_000003_relaxed.cif,-0.0013145655,-2.026953457387026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnSi4Ge2Mo_group_116_000003_relaxed.cif,-0.047425717,MnSi4Ge2Mo_group_116_000003,4.0,2.345207879911715
CrystalFormer-mp20,formula_LiTiO6_group_34_000003_relaxed.cif,1.0020745,-0.1091820641054437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTiO6_group_34_000003_relaxed.cif,-1.4327875,LiTiO6_group_34_000003,1.5,0.5
CrystalFormer-mp20,formula_LiNi5(P2O5)2_group_5_000058_relaxed.cif,0.99916494,-0.1412453141313079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNi5(P2O5)2_group_5_000058_relaxed.cif,-1.4847649,LiNi5(P2O5)2_group_5_000058,2.1,1.2206555615733703
CrystalFormer-mp20,formula_LiTm2Ru_group_225_002311_relaxed.cif,-0.00074262917,-2.304861642405945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiTm2Ru_group_225_002311_relaxed.cif,-0.3233927,LiTm2Ru_group_225_002311,8.0,0.0
CrystalFormer-mp20,formula_MgPbN4_group_2_000061_relaxed.cif,-0.0002636984,-0.4293641237170623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MgPbN4_group_2_000061_relaxed.cif,0.29316252,MgPbN4_group_2_000061,2.1666666666666665,1.0671873729054748
CrystalFormer-mp20,formula_MnO4_group_12_000132_relaxed.cif,1.0006022,-9.438138941535188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnO4_group_12_000132_relaxed.cif,-0.9567301,MnO4_group_12_000132,2.0,0.8944271909999159
CrystalFormer-mp20,formula_LiAlFe4SiRu_group_216_000153_relaxed.cif,-1.7553568e-05,-6.988930077071766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAlFe4SiRu_group_216_000153_relaxed.cif,1.0990431,LiAlFe4SiRu_group_216_000153,6.5,7.88986691902975
CrystalFormer-mp20,formula_LiN2_group_9_000059_relaxed.cif,0.9980681,-1.098166932212764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiN2_group_9_000059_relaxed.cif,-0.34409338,LiN2_group_9_000059,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Li9(Fe2O3)2_group_2_000419_relaxed.cif,0.99587727,-2.9799505792178307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Li9(Fe2O3)2_group_2_000419_relaxed.cif,-1.5719086,Li9(Fe2O3)2_group_2_000419,3.3684210526315788,1.4942178491135147
CrystalFormer-mp20,formula_LiFeSiO4_group_82_000010_relaxed.cif,0.9960803,-0.6494179750880782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeSiO4_group_82_000010_relaxed.cif,-2.5471761,LiFeSiO4_group_82_000010,2.2857142857142856,1.4846149779161808
CrystalFormer-mp20,formula_LiVFeO8_group_10_000008_relaxed.cif,0.99811625,-6.079455027973615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiVFeO8_group_10_000008_relaxed.cif,-1.4435766,LiVFeO8_group_10_000008,2.1818181818181817,1.4658650451451907
CrystalFormer-mp20,formula_MoPb_group_136_000092_relaxed.cif,-0.001340121,-4.500244847454121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MoPb_group_136_000092_relaxed.cif,0.7145605,MoPb_group_136_000092,3.0,1.0
CrystalFormer-mp20,formula_LiBeAlCo_group_216_000062_relaxed.cif,-0.00090337545,-2.598998659190522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiBeAlCo_group_216_000062_relaxed.cif,-0.10201174,LiBeAlCo_group_216_000062,8.0,0.0
CrystalFormer-mp20,formula_LiMnCr2(NiO4)2_group_12_000140_relaxed.cif,0.99833846,-8.883336997002482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMnCr2(NiO4)2_group_12_000140_relaxed.cif,-1.7312934,LiMnCr2(NiO4)2_group_12_000140,4.285714285714286,1.7496355305594127
CrystalFormer-mp20,formula_Mo10(WSe12)3_group_156_000113_relaxed.cif,-0.0008489117,-3.629911091447527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo10(WSe12)3_group_156_000113_relaxed.cif,-0.718683,Mo10(WSe12)3_group_156_000113,2.938775510204082,1.2356633063853555
CrystalFormer-mp20,formula_LuNiO_group_67_000001_relaxed.cif,-0.0010176226,-3.405746358778788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LuNiO_group_67_000001_relaxed.cif,-1.3315935,LuNiO_group_67_000001,6.666666666666667,3.7712361663282534
CrystalFormer-mp20,formula_MnF3_group_15_000346_relaxed.cif,1.0011963,-1.874775647137901e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnF3_group_15_000346_relaxed.cif,-2.7657013,MnF3_group_15_000346,2.0,1.224744871391589
CrystalFormer-mp20,formula_Mo4Se13S3_group_156_000089_relaxed.cif,0.0010508932,-5.0456681791056095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo4Se13S3_group_156_000089_relaxed.cif,-0.69935584,Mo4Se13S3_group_156_000089,3.1,1.6703293088490065
CrystalFormer-mp20,formula_LiGa8_group_215_000007_relaxed.cif,0.000103157014,-1.6564270145661817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiGa8_group_215_000007_relaxed.cif,-0.11420447,LiGa8_group_215_000007,4.444444444444445,0.49690399499995325
CrystalFormer-mp20,formula_LiNiO4_group_14_000001_relaxed.cif,0.9969764,-3.055158081983953e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiNiO4_group_14_000001_relaxed.cif,-0.91411316,LiNiO4_group_14_000001,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_LiMgTi4O5_group_36_000078_relaxed.cif,0.0019772463,-4.55492870002033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMgTi4O5_group_36_000078_relaxed.cif,-2.4046566,LiMgTi4O5_group_36_000078,3.6363636363636362,0.77138921583987
CrystalFormer-mp20,formula_LiAlGaRu_group_216_000012_relaxed.cif,-0.0014532804,-1.5632588272770804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiAlGaRu_group_216_000012_relaxed.cif,-0.42289567,LiAlGaRu_group_216_000012,8.0,0.0
CrystalFormer-mp20,formula_LuMn2Sb3_group_46_000030_relaxed.cif,7.404387e-05,-2.185296312676348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LuMn2Sb3_group_46_000030_relaxed.cif,-0.32069,LuMn2Sb3_group_46_000030,5.666666666666667,3.496029493900505
CrystalFormer-mp20,formula_Mo3S4_group_160_000144_relaxed.cif,-0.00062520057,-3.9937577702544047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo3S4_group_160_000144_relaxed.cif,-0.51122963,Mo3S4_group_160_000144,4.285714285714286,0.6998542122237651
CrystalFormer-mp20,formula_LiFeTe8_group_5_000135_relaxed.cif,0.0015112758,-0.4709263551140651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeTe8_group_5_000135_relaxed.cif,-0.6188022,LiFeTe8_group_5_000135,2.4,1.8000000000000003
CrystalFormer-mp20,formula_LiCuO5_group_2_000047_relaxed.cif,0.0008174032,-3.734429388906817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiCuO5_group_2_000047_relaxed.cif,-0.93079245,LiCuO5_group_2_000047,2.142857142857143,1.846121140474298
CrystalFormer-mp20,formula_LiFeGe2(Te2Se)2_group_5_000057_relaxed.cif,0.0018088222,-30.99498563925448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiFeGe2(Te2Se)2_group_5_000057_relaxed.cif,-0.4962465,LiFeGe2(Te2Se)2_group_5_000057,2.4,1.1135528725660044
CrystalFormer-mp20,formula_Lu4TiZnIn2_group_87_000059_relaxed.cif,-9.182841e-06,-3.609179137214416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Lu4TiZnIn2_group_87_000059_relaxed.cif,-0.06756435,Lu4TiZnIn2_group_87_000059,4.75,3.307189138830738
CrystalFormer-mp20,formula_Mo2Se21S_group_156_000136_relaxed.cif,0.078958526,-3.857913087275193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_Mo2Se21S_group_156_000136_relaxed.cif,-0.26632157,Mo2Se21S_group_156_000136,2.1666666666666665,1.4907119849998596
CrystalFormer-mp20,formula_MnAl5InS2_group_69_000024_relaxed.cif,-0.00011492148,-2.510685920305355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_MnAl5InS2_group_69_000024_relaxed.cif,-0.6790905,MnAl5InS2_group_69_000024,3.5555555555555554,1.4989708403591158
CrystalFormer-mp20,formula_LiMg2_group_187_000016_relaxed.cif,-0.00012858212,-1.9326026227475712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu1_part2/formula_LiMg2_group_187_000016_relaxed.cif,0.0127620995,LiMg2_group_187_000016,10.666666666666666,0.9428090415820634
CrystalFormer-mp20,formula_U_group_63_000419_relaxed.cif,0.00090194866,-1.8031223927795368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U_group_63_000419_relaxed.cif,0.09770563,U_group_63_000419,4.0,0.0
CrystalFormer-mp20,formula_Ti4Ni_group_55_000009_relaxed.cif,-0.0014421493,-2.7125395612560737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4Ni_group_55_000009_relaxed.cif,-0.21502395,Ti4Ni_group_55_000009,4.4,1.854723699099141
CrystalFormer-mp20,formula_Tm2LuGe_group_43_000028_relaxed.cif,-0.000842195,-1.967463982153547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2LuGe_group_43_000028_relaxed.cif,-0.337439,Tm2LuGe_group_43_000028,9.0,0.7071067811865476
CrystalFormer-mp20,formula_Ti7Al_group_128_000003_relaxed.cif,-0.0011486486,-5.254359512885963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti7Al_group_128_000003_relaxed.cif,0.14624685,Ti7Al_group_128_000003,6.0,2.449489742783178
CrystalFormer-mp20,formula_TmMgIn2_group_71_000094_relaxed.cif,-0.00031047314,-1.9217754843787065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmMgIn2_group_71_000094_relaxed.cif,-0.20642634,TmMgIn2_group_71_000094,3.75,1.7853571071357126
CrystalFormer-mp20,formula_U6CuSi5_group_115_000008_relaxed.cif,0.0010582134,-0.9968998692478056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U6CuSi5_group_115_000008_relaxed.cif,-0.2737196,U6CuSi5_group_115_000008,7.166666666666667,1.9507833184532708
CrystalFormer-mp20,formula_TmAl2_group_136_000057_relaxed.cif,5.494803e-06,-2.650256529485523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmAl2_group_136_000057_relaxed.cif,-0.1795279,TmAl2_group_136_000057,8.666666666666666,0.4714045207910317
CrystalFormer-mp20,formula_U2Ta4Ti2Al10CrCu_group_164_000097_relaxed.cif,4.3697655e-06,-1.9752594103310004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Ta4Ti2Al10CrCu_group_164_000097_relaxed.cif,-0.22570619,U2Ta4Ti2Al10CrCu_group_164_000097,5.0,2.898275349237888
CrystalFormer-mp20,formula_UAl8In_group_164_000029_relaxed.cif,0.00050896034,-1.2929062873056425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAl8In_group_164_000029_relaxed.cif,-0.08896173,UAl8In_group_164_000029,6.2,3.124099870362662
CrystalFormer-mp20,formula_UAlSi7_group_119_000052_relaxed.cif,0.00019117072,-7.327958222079441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAlSi7_group_119_000052_relaxed.cif,0.014776066,UAlSi7_group_119_000052,3.5555555555555554,1.1653431646335017
CrystalFormer-mp20,formula_VN5O2_group_1_000076_relaxed.cif,0.99826515,-0.6661041400315149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VN5O2_group_1_000076_relaxed.cif,-0.57066494,VN5O2_group_1_000076,1.5,1.0
CrystalFormer-mp20,formula_UCuSi_group_187_000209_relaxed.cif,0.0008313209,-2.353439698874872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UCuSi_group_187_000209_relaxed.cif,0.0015157014,UCuSi_group_187_000209,7.333333333333333,3.5433819375782165
CrystalFormer-mp20,formula_TmIn3Cu_group_59_000067_relaxed.cif,-0.0002009049,-0.1349156394474696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmIn3Cu_group_59_000067_relaxed.cif,-0.20901342,TmIn3Cu_group_59_000067,2.0,1.5491933384829668
CrystalFormer-mp20,formula_U3ZnSb11_group_115_000018_relaxed.cif,-0.0021876097,-2.121637024859867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3ZnSb11_group_115_000018_relaxed.cif,-0.24454112,U3ZnSb11_group_115_000018,5.6,2.026491220476089
CrystalFormer-mp20,formula_US_group_26_000005_relaxed.cif,-0.0013092868,-0.0101827862862103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_US_group_26_000005_relaxed.cif,-1.753186,US_group_26_000005,6.0,0.0
CrystalFormer-mp20,formula_Ti3O8_group_12_000749_relaxed.cif,0.9999672,-7.2732310080089295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3O8_group_12_000749_relaxed.cif,-2.614107,Ti3O8_group_12_000749,3.090909090909091,1.9750509984000393
CrystalFormer-mp20,formula_Tm4Ru7_group_229_000028_relaxed.cif,0.00030923262,-2.524743346537985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm4Ru7_group_229_000028_relaxed.cif,0.40339455,Tm4Ru7_group_229_000028,7.2727272727272725,0.9620913858416695
CrystalFormer-mp20,formula_VO2_group_14_000018_relaxed.cif,-0.0016511083,-2.636057052927449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VO2_group_14_000018_relaxed.cif,-2.4458776,VO2_group_14_000018,4.0,1.4142135623730951
CrystalFormer-mp20,formula_U(In2Ni3)2_group_164_000202_relaxed.cif,-0.00046886876,-3.576720524013272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(In2Ni3)2_group_164_000202_relaxed.cif,-0.20565061,U(In2Ni3)2_group_164_000202,7.2727272727272725,2.596883064924673
CrystalFormer-mp20,formula_TiO_group_31_000023_relaxed.cif,-0.00026236102,-7.089624243378553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiO_group_31_000023_relaxed.cif,-2.4035902,TiO_group_31_000023,4.0,0.0
CrystalFormer-mp20,formula_US2_group_139_000867_relaxed.cif,0.00037511438,-8.790604156254271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_US2_group_139_000867_relaxed.cif,-1.6267217,US2_group_139_000867,5.333333333333333,1.885618083164127
CrystalFormer-mp20,formula_Ti2Tc2Ru_group_65_000023_relaxed.cif,0.00042081624,-5.087757422742951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2Tc2Ru_group_65_000023_relaxed.cif,0.6032561,Ti2Tc2Ru_group_65_000023,3.6,1.3564659966250538
CrystalFormer-mp20,formula_Ti3Al3CuSi2_group_46_000026_relaxed.cif,0.0001068674,-1.267562755354146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Al3CuSi2_group_46_000026_relaxed.cif,-0.4710642,Ti3Al3CuSi2_group_46_000026,5.666666666666667,2.309401076758503
CrystalFormer-mp20,formula_VN4O_group_4_000080_relaxed.cif,0.9999759,-0.2888458940048936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VN4O_group_4_000080_relaxed.cif,-0.2247428,VN4O_group_4_000080,1.5,0.7637626158259734
CrystalFormer-mp20,formula_V4Cr(CuMo)2_group_47_000009_relaxed.cif,-0.0009066239,-5.746019185018125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V4Cr(CuMo)2_group_47_000009_relaxed.cif,0.30576968,V4Cr(CuMo)2_group_47_000009,4.666666666666667,1.1547005383792515
CrystalFormer-mp20,formula_TlWO2_group_122_000057_relaxed.cif,0.99580574,-7.209186979226088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlWO2_group_122_000057_relaxed.cif,-0.58073854,TlWO2_group_122_000057,2.0,1.224744871391589
CrystalFormer-mp20,formula_Ti4Ni2Sn12Ge_group_10_000055_relaxed.cif,7.3082745e-05,-1.5345142180720113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4Ni2Sn12Ge_group_10_000055_relaxed.cif,-0.23277415,Ti4Ni2Sn12Ge_group_10_000055,4.421052631578948,1.4623625252052426
CrystalFormer-mp20,formula_Ti7S8_group_164_000292_relaxed.cif,0.0003746152,-5.3534039765770505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti7S8_group_164_000292_relaxed.cif,-1.167534,Ti7S8_group_164_000292,2.2666666666666666,1.2364824660660938
CrystalFormer-mp20,formula_TiN_group_4_000046_relaxed.cif,-0.0023064502,-1.6737478488344214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiN_group_4_000046_relaxed.cif,-1.7907474,TiN_group_4_000046,6.0,0.0
CrystalFormer-mp20,formula_Tm(Al2Ga)4_group_71_000057_relaxed.cif,-0.00023221225,-4.002955606786589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm(Al2Ga)4_group_71_000057_relaxed.cif,-0.18038748,Tm(Al2Ga)4_group_71_000057,4.3076923076923075,1.6817854699288806
CrystalFormer-mp20,formula_UTe2_group_66_000007_relaxed.cif,-0.00046911836,-2.065506812598157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UTe2_group_66_000007_relaxed.cif,-0.65004647,UTe2_group_66_000007,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_TiAl4Ga_group_69_000021_relaxed.cif,0.00080562755,-3.18108770588096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAl4Ga_group_69_000021_relaxed.cif,-0.2770509,TiAl4Ga_group_69_000021,8.666666666666666,0.9428090415820634
CrystalFormer-mp20,formula_Ti4In3Cu2Au3_group_123_000178_relaxed.cif,-0.00021099299,-1.0441867229667052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4In3Cu2Au3_group_123_000178_relaxed.cif,-0.2572317,Ti4In3Cu2Au3_group_123_000178,10.666666666666666,1.8856180831641267
CrystalFormer-mp20,formula_TmSiO4_group_141_000060_relaxed.cif,0.99756277,-11.055315527295493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmSiO4_group_141_000060_relaxed.cif,-2.092704,TmSiO4_group_141_000060,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_Ti4AlGa4Co_group_123_000372_relaxed.cif,-0.000111564994,-2.729280190493625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4AlGa4Co_group_123_000372_relaxed.cif,-0.15091011,Ti4AlGa4Co_group_123_000372,4.4,1.9078784028338913
CrystalFormer-mp20,formula_Ti3VO4_group_67_000008_relaxed.cif,0.0010557398,-6.4921478515228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3VO4_group_67_000008_relaxed.cif,-2.4428556,Ti3VO4_group_67_000008,3.0,0.7071067811865476
CrystalFormer-mp20,formula_Ti4Fe3_group_87_000007_relaxed.cif,-0.00015998632,-5.229229127695088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4Fe3_group_87_000007_relaxed.cif,0.7502146,Ti4Fe3_group_87_000007,4.571428571428571,0.9035079029052513
CrystalFormer-mp20,formula_TmP12_group_194_000199_relaxed.cif,0.00384425,-5.790627389941866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmP12_group_194_000199_relaxed.cif,0.24237892,TmP12_group_194_000199,3.6923076923076925,2.3982241950953687
CrystalFormer-mp20,formula_TlCl2_group_12_000584_relaxed.cif,0.9986528,-2.415833434249872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlCl2_group_12_000584_relaxed.cif,-1.2059528,TlCl2_group_12_000584,3.0,1.4142135623730951
CrystalFormer-mp20,formula_U2AlSi_group_113_000012_relaxed.cif,0.0005483031,-3.757656326353952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2AlSi_group_113_000012_relaxed.cif,0.11385468,U2AlSi_group_113_000012,4.0,0.0
CrystalFormer-mp20,formula_Ti9S8_group_164_000056_relaxed.cif,4.7013164e-05,-5.305498866085285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti9S8_group_164_000056_relaxed.cif,-1.1028926,Ti9S8_group_164_000056,2.9411764705882355,1.1098801331831298
CrystalFormer-mp20,formula_TmZnGa13_group_191_000063_relaxed.cif,-0.0004515797,-1.87454246485528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmZnGa13_group_191_000063_relaxed.cif,-0.21282518,TmZnGa13_group_191_000063,7.6,1.8547236990991407
CrystalFormer-mp20,formula_TiCuO2_group_122_000066_relaxed.cif,0.0043700077,-1.4357512453086552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCuO2_group_122_000066_relaxed.cif,-2.12958,TiCuO2_group_122_000066,4.0,0.0
CrystalFormer-mp20,formula_Ti3Ni13Sn2_group_166_000255_relaxed.cif,-0.00011411309,-2.7153174149404187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Ni13Sn2_group_166_000255_relaxed.cif,-0.19342107,Ti3Ni13Sn2_group_166_000255,5.777777777777778,1.3562839573037448
CrystalFormer-mp20,formula_V6FeW_group_200_000016_relaxed.cif,-0.0007849224,-1.0291015324100812e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V6FeW_group_200_000016_relaxed.cif,-0.1151306,V6FeW_group_200_000016,4.5,4.330127018922194
CrystalFormer-mp20,formula_VFe3CoO6_group_163_000021_relaxed.cif,0.9755925,-3.784663416087152e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VFe3CoO6_group_163_000021_relaxed.cif,-1.730688,VFe3CoO6_group_163_000021,5.454545454545454,0.49792959773196926
CrystalFormer-mp20,formula_Tl3CuSe4_group_215_000002_relaxed.cif,0.0034503415,-2.3914059636162266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl3CuSe4_group_215_000002_relaxed.cif,-0.065381736,Tl3CuSe4_group_215_000002,2.5,1.5
CrystalFormer-mp20,formula_TmAl_group_221_000481_relaxed.cif,0.000725206,-8.252270464307206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmAl_group_221_000481_relaxed.cif,-0.37607127,TmAl_group_221_000481,8.0,0.0
CrystalFormer-mp20,formula_TmTiFe_group_187_000072_relaxed.cif,-0.0013648644,-3.2060811752048486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmTiFe_group_187_000072_relaxed.cif,0.5027616,TmTiFe_group_187_000072,2.6666666666666665,1.699673171197595
CrystalFormer-mp20,formula_U2Ni_group_58_000019_relaxed.cif,0.0007860586,-1.311595808208231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Ni_group_58_000019_relaxed.cif,-0.11954266,U2Ni_group_58_000019,4.0,0.0
CrystalFormer-mp20,formula_V3CuTe4_group_215_000004_relaxed.cif,0.003540717,-1.4921181563980434e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V3CuTe4_group_215_000004_relaxed.cif,0.022996023,V3CuTe4_group_215_000004,4.0,0.0
CrystalFormer-mp20,formula_U6AlGa4Cu_group_115_000003_relaxed.cif,-0.00013756752,-1.5005113803926995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U6AlGa4Cu_group_115_000003_relaxed.cif,-0.06893019,U6AlGa4Cu_group_115_000003,8.5,2.362907813126304
CrystalFormer-mp20,formula_U2Cr2CuSiS2_group_46_000006_relaxed.cif,0.00019447878,-1.3440283629578738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Cr2CuSiS2_group_46_000006_relaxed.cif,-0.7804351,U2Cr2CuSiS2_group_46_000006,2.0,1.118033988749895
CrystalFormer-mp20,formula_TmCu2_group_136_000098_relaxed.cif,0.0021501482,-2.4501853706596943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmCu2_group_136_000098_relaxed.cif,0.20497456,TmCu2_group_136_000098,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_TmS4_group_141_000040_relaxed.cif,0.11982919,-12.536869828956869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmS4_group_141_000040_relaxed.cif,-2.0189884,TmS4_group_141_000040,2.4,0.8
CrystalFormer-mp20,formula_USi2Ru_group_74_000179_relaxed.cif,0.0002959594,-1.195637053601911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_USi2Ru_group_74_000179_relaxed.cif,-0.48242602,USi2Ru_group_74_000179,5.5,1.5
CrystalFormer-mp20,formula_TiAlS2_group_31_000052_relaxed.cif,0.0005899817,-1.976947942002996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAlS2_group_31_000052_relaxed.cif,-1.3923175,TiAlS2_group_31_000052,4.5,1.118033988749895
CrystalFormer-mp20,formula_Tm_group_63_000595_relaxed.cif,-0.00064054504,-1.0214429248930337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm_group_63_000595_relaxed.cif,0.029193312,Tm_group_63_000595,10.0,0.0
CrystalFormer-mp20,formula_Ti4FeC_group_74_000072_relaxed.cif,-0.0020288527,-4.850223468839839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4FeC_group_74_000072_relaxed.cif,0.53349686,Ti4FeC_group_74_000072,4.0,1.8257418583505538
CrystalFormer-mp20,formula_Tm2CoNi7Sn_group_187_000195_relaxed.cif,-0.0002703257,-4.226365722830503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2CoNi7Sn_group_187_000195_relaxed.cif,-0.33976632,Tm2CoNi7Sn_group_187_000195,4.0,2.73030134866931
CrystalFormer-mp20,formula_VF_group_1_000054_relaxed.cif,1.0010247,-2.4228166617567863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VF_group_1_000054_relaxed.cif,-2.327379,VF_group_1_000054,3.0,0.0
CrystalFormer-mp20,formula_TlWO6_group_87_000034_relaxed.cif,0.1343315,-5.540984428403029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlWO6_group_87_000034_relaxed.cif,-0.060906887,TlWO6_group_87_000034,2.5,1.5
CrystalFormer-mp20,formula_U2SiRuS2_group_69_000020_relaxed.cif,0.00068755075,-2.8398390516489385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2SiRuS2_group_69_000020_relaxed.cif,-1.2871383,U2SiRuS2_group_69_000020,3.6666666666666665,1.247219128924647
CrystalFormer-mp20,formula_U(TiS2)2_group_164_000161_relaxed.cif,0.0008559078,-13.946635282588872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(TiS2)2_group_164_000161_relaxed.cif,-1.2626182,U(TiS2)2_group_164_000161,4.285714285714286,3.1493439550069433
CrystalFormer-mp20,formula_TiO3_group_14_000134_relaxed.cif,-0.0009647943,-7.523489050361342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiO3_group_14_000134_relaxed.cif,-2.283136,TiO3_group_14_000134,2.0,1.5811388300841898
CrystalFormer-mp20,formula_V6Ru_group_223_000033_relaxed.cif,0.0001744926,-4.116083524093567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V6Ru_group_223_000033_relaxed.cif,0.92218757,V6Ru_group_223_000033,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_VMoWO15_group_146_000040_relaxed.cif,0.99804246,-3.60492399949497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VMoWO15_group_146_000040_relaxed.cif,-1.2155273,VMoWO15_group_146_000040,1.3333333333333333,0.7453559924999299
CrystalFormer-mp20,formula_TiGa2Cu_group_129_000120_relaxed.cif,-0.0012127459,-2.4115534474728646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiGa2Cu_group_129_000120_relaxed.cif,-0.26268065,TiGa2Cu_group_129_000120,7.75,2.277608394786075
CrystalFormer-mp20,formula_UO9_group_147_000019_relaxed.cif,1.0041753,-16.153739990083896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UO9_group_147_000019_relaxed.cif,-1.257076,UO9_group_147_000019,2.2,2.0880613017821097
CrystalFormer-mp20,formula_Tm2Si2Ni_group_72_000037_relaxed.cif,0.00012391433,-1.7339975537631156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2Si2Ni_group_72_000037_relaxed.cif,-0.63708156,Tm2Si2Ni_group_72_000037,2.4,0.48989794855663565
CrystalFormer-mp20,formula_Tm(AlGa)4_group_71_000231_relaxed.cif,-0.00024688244,-1.2414834947902542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm(AlGa)4_group_71_000231_relaxed.cif,-0.2743536,Tm(AlGa)4_group_71_000231,6.666666666666667,2.7888667551135855
CrystalFormer-mp20,formula_TiTl2In2CuNi6_group_164_000074_relaxed.cif,-0.0021638013,-9.233918700924685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiTl2In2CuNi6_group_164_000074_relaxed.cif,-0.068888344,TiTl2In2CuNi6_group_164_000074,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_TmAl2(CuO)2_group_65_000030_relaxed.cif,0.0011922531,-4.594234743192861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmAl2(CuO)2_group_65_000030_relaxed.cif,-1.2739096,TmAl2(CuO)2_group_65_000030,3.7142857142857144,1.1605769149479943
CrystalFormer-mp20,formula_TiAl_group_166_000234_relaxed.cif,0.00052021444,-3.157975855779368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAl_group_166_000234_relaxed.cif,-0.4321105,TiAl_group_166_000234,12.0,0.0
CrystalFormer-mp20,formula_Ti6Be2CrC2_group_166_000177_relaxed.cif,-0.0013945401,-10.365103296223149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6Be2CrC2_group_166_000177_relaxed.cif,-0.35619345,Ti6Be2CrC2_group_166_000177,3.8181818181818183,1.33608531424537
CrystalFormer-mp20,formula_TiZnO2_group_12_000265_relaxed.cif,0.00053229183,-1.8965997886339805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiZnO2_group_12_000265_relaxed.cif,-2.0856526,TiZnO2_group_12_000265,2.0,0.7071067811865476
CrystalFormer-mp20,formula_V4Fe_group_229_000110_relaxed.cif,-0.0008825362,-5.273315330512081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V4Fe_group_229_000110_relaxed.cif,0.816273,V4Fe_group_229_000110,3.2,2.4
CrystalFormer-mp20,formula_U4Si_group_97_000023_relaxed.cif,0.0011144578,-2.5251046693081727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4Si_group_97_000023_relaxed.cif,-0.06276243,U4Si_group_97_000023,4.8,1.6
CrystalFormer-mp20,formula_Tm3Mg_group_123_000251_relaxed.cif,-0.00016307086,-5.12068869005754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm3Mg_group_123_000251_relaxed.cif,0.00058951974,Tm3Mg_group_123_000251,12.0,0.0
CrystalFormer-mp20,formula_V3H4(O6F)2_group_10_000074_relaxed.cif,1.0010161,-5.468292198265373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V3H4(O6F)2_group_10_000074_relaxed.cif,-1.4406302,V3H4(O6F)2_group_10_000074,1.7142857142857142,1.3144927373183106
CrystalFormer-mp20,formula_VP4_group_124_000007_relaxed.cif,0.00011987984,-1.9397677976119803e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VP4_group_124_000007_relaxed.cif,-0.39032435,VP4_group_124_000007,3.2,2.4
CrystalFormer-mp20,formula_TmAl4_group_139_000040_relaxed.cif,0.00044450164,-4.25647584631397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmAl4_group_139_000040_relaxed.cif,-0.3365737,TmAl4_group_139_000040,5.6,1.2
CrystalFormer-mp20,formula_U2CuSi_group_187_000140_relaxed.cif,0.00039292127,-0.8078820257953764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2CuSi_group_187_000140_relaxed.cif,-0.065929756,U2CuSi_group_187_000140,4.0,1.224744871391589
CrystalFormer-mp20,formula_U9SbAs4P_group_115_000052_relaxed.cif,0.00022226572,-0.8630106767274166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U9SbAs4P_group_115_000052_relaxed.cif,-0.45663095,U9SbAs4P_group_115_000052,2.4,2.3888630489558556
CrystalFormer-mp20,formula_UClO5_group_119_000057_relaxed.cif,-0.0048100166,-15.370232504242718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UClO5_group_119_000057_relaxed.cif,-0.6825936,UClO5_group_119_000057,3.142857142857143,3.0904725218262765
CrystalFormer-mp20,formula_Ti3S4_group_164_000232_relaxed.cif,-0.00057903305,-13.638724609074956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3S4_group_164_000232_relaxed.cif,-1.2447041,Ti3S4_group_164_000232,4.285714285714286,3.1493439550069433
CrystalFormer-mp20,formula_TiNi17_group_166_000101_relaxed.cif,1.7270446e-05,-4.172353252953989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiNi17_group_166_000101_relaxed.cif,0.51763606,TiNi17_group_166_000101,5.333333333333333,1.6996731711975954
CrystalFormer-mp20,formula_U2Si_group_43_000007_relaxed.cif,0.0013274737,-1.7307710796753502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Si_group_43_000007_relaxed.cif,-0.1018297,U2Si_group_43_000007,4.0,2.8284271247461903
CrystalFormer-mp20,formula_TiTe2(SeS)2_group_164_000352_relaxed.cif,0.0020861775,-2.842822808912769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiTe2(SeS)2_group_164_000352_relaxed.cif,-0.9703511,TiTe2(SeS)2_group_164_000352,4.285714285714286,1.4846149779161804
CrystalFormer-mp20,formula_UCuTe4_group_10_000040_relaxed.cif,0.00057186186,-0.0850146028456879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UCuTe4_group_10_000040_relaxed.cif,-0.949757,UCuTe4_group_10_000040,3.6666666666666665,2.0548046676563256
CrystalFormer-mp20,formula_Ti3AlC2_group_166_000370_relaxed.cif,-0.0016846433,-0.6089475624509594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3AlC2_group_166_000370_relaxed.cif,-0.5054375,Ti3AlC2_group_166_000370,6.0,3.0
CrystalFormer-mp20,formula_TiO2_group_14_000416_relaxed.cif,0.99902666,-3.4150206470317133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiO2_group_14_000416_relaxed.cif,-3.4404943,TiO2_group_14_000416,4.0,1.4142135623730951
CrystalFormer-mp20,formula_V(PO3)2_group_5_000079_relaxed.cif,1.0005547,-6.549898719021702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V(PO3)2_group_5_000079_relaxed.cif,-2.1619961,V(PO3)2_group_5_000079,1.7777777777777777,0.7856742013183862
CrystalFormer-mp20,formula_VGe_group_85_000000_relaxed.cif,-0.0005252436,-2.950028992541503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VGe_group_85_000000_relaxed.cif,-0.29074872,VGe_group_85_000000,12.0,0.0
CrystalFormer-mp20,formula_TiS6_group_164_000122_relaxed.cif,0.00041906536,-8.928590787840479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiS6_group_164_000122_relaxed.cif,-0.97280574,TiS6_group_164_000122,2.2857142857142856,1.749635530559413
CrystalFormer-mp20,formula_TmGa9Ge_group_119_000053_relaxed.cif,-0.0010863878,-1.6176689892408351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmGa9Ge_group_119_000053_relaxed.cif,-0.16441528,TmGa9Ge_group_119_000053,6.545454545454546,0.8907235428302465
CrystalFormer-mp20,formula_Ti2ZnSi2_group_187_000163_relaxed.cif,-6.818026e-05,-3.2194124422806776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2ZnSi2_group_187_000163_relaxed.cif,-0.55434144,Ti2ZnSi2_group_187_000163,6.4,3.1368774282716245
CrystalFormer-mp20,formula_Tm2NiRu_group_225_000121_relaxed.cif,-0.00050903484,7.123463921958485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2NiRu_group_225_000121_relaxed.cif,-0.47642177,Tm2NiRu_group_225_000121,8.0,0.0
CrystalFormer-mp20,formula_W(SeS)3_group_187_000214_relaxed.cif,-0.0008548461,-4.50967151851293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_W(SeS)3_group_187_000214_relaxed.cif,-0.40856057,W(SeS)3_group_187_000214,1.7142857142857142,0.6998542122237652
CrystalFormer-mp20,formula_UAl6_group_71_000120_relaxed.cif,0.00037638098,-3.721972742149872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAl6_group_71_000120_relaxed.cif,0.23005232,UAl6_group_71_000120,4.571428571428571,1.1780301787479033
CrystalFormer-mp20,formula_TmTe6_group_166_000286_relaxed.cif,0.00040364638,-0.5713333305451223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmTe6_group_166_000286_relaxed.cif,-0.54403144,TmTe6_group_166_000286,5.142857142857143,0.34992710611188266
CrystalFormer-mp20,formula_UCuSbO_group_129_000040_relaxed.cif,-4.7646463e-05,-0.4896483469599074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UCuSbO_group_129_000040_relaxed.cif,-1.6026956,UCuSbO_group_129_000040,5.0,1.7320508075688772
CrystalFormer-mp20,formula_Ti3Al2In5CuNi_group_123_000089_relaxed.cif,7.580966e-05,-6.191833953519142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Al2In5CuNi_group_123_000089_relaxed.cif,0.40863773,Ti3Al2In5CuNi_group_123_000089,2.0,1.2909944487358056
CrystalFormer-mp20,formula_VCo6_group_160_000064_relaxed.cif,-0.002525214,-3.657312114228252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VCo6_group_160_000064_relaxed.cif,0.9059113,VCo6_group_160_000064,6.857142857142857,0.34992710611188266
CrystalFormer-mp20,formula_Tm(Al2Ga3)2_group_71_000067_relaxed.cif,-0.00039708614,-1.9479658621251428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm(Al2Ga3)2_group_71_000067_relaxed.cif,-0.16033947,Tm(Al2Ga3)2_group_71_000067,4.0,1.8586407545691703
CrystalFormer-mp20,formula_VF3_group_15_000158_relaxed.cif,1.0017787,-0.1832642692319588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VF3_group_15_000158_relaxed.cif,-2.969504,VF3_group_15_000158,3.0,1.7320508075688772
CrystalFormer-mp20,formula_U(PbS2)2_group_71_000083_relaxed.cif,-0.00087957457,-1.7914249840749137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(PbS2)2_group_71_000083_relaxed.cif,-1.048554,U(PbS2)2_group_71_000083,5.714285714285714,1.2777531299998797
CrystalFormer-mp20,formula_TlCl3_group_221_000463_relaxed.cif,-0.00014719367,-3.0006950734625306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlCl3_group_221_000463_relaxed.cif,-0.71620095,TlCl3_group_221_000463,12.0,0.0
CrystalFormer-mp20,formula_Tm4TiFeSi8Ge_group_82_000099_relaxed.cif,0.00015413761,-0.587014751328857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm4TiFeSi8Ge_group_82_000099_relaxed.cif,-0.6294903,Tm4TiFeSi8Ge_group_82_000099,4.533333333333333,2.36267268622258
CrystalFormer-mp20,formula_U(Ga2Si)2_group_119_000008_relaxed.cif,-0.00046998262,-1.862687137272662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(Ga2Si)2_group_119_000008_relaxed.cif,-0.1492233,U(Ga2Si)2_group_119_000008,6.857142857142857,6.998542122237651
CrystalFormer-mp20,formula_URu2_group_227_000072_relaxed.cif,-0.0018637702,-2.8165575887222767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_URu2_group_227_000072_relaxed.cif,-0.22119644,URu2_group_227_000072,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_U2Cu_group_189_000285_relaxed.cif,3.1206757e-05,-2.361835486529735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Cu_group_189_000285_relaxed.cif,0.09164676,U2Cu_group_189_000285,4.0,1.4142135623730951
CrystalFormer-mp20,formula_TmP8_group_119_000085_relaxed.cif,0.99866235,-2.100882358042272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmP8_group_119_000085_relaxed.cif,-0.37823188,TmP8_group_119_000085,2.6666666666666665,1.885618083164127
CrystalFormer-mp20,formula_TlRh_group_221_000493_relaxed.cif,-0.0013604015,-0.403953955215641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlRh_group_221_000493_relaxed.cif,0.06811525,TlRh_group_221_000493,8.0,0.0
CrystalFormer-mp20,formula_U2C_group_131_000005_relaxed.cif,0.0009321682,-1.4583578569774105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2C_group_131_000005_relaxed.cif,-0.14957792,U2C_group_131_000005,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_U(Al2Si)2_group_119_000034_relaxed.cif,0.0020929873,-2.690856205622741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(Al2Si)2_group_119_000034_relaxed.cif,0.12176278,U(Al2Si)2_group_119_000034,5.714285714285714,4.199125273342592
CrystalFormer-mp20,formula_U(TcC)2_group_63_000469_relaxed.cif,-0.00011023134,-1.4557432051093602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(TcC)2_group_63_000469_relaxed.cif,-0.14870065,U(TcC)2_group_63_000469,2.6,1.019803902718557
CrystalFormer-mp20,formula_Ti3S8_group_164_000235_relaxed.cif,0.0004824698,-9.219059047555904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3S8_group_164_000235_relaxed.cif,-1.1776787,Ti3S8_group_164_000235,4.363636363636363,1.4937887931959075
CrystalFormer-mp20,formula_TmSi_group_63_000543_relaxed.cif,0.00036339834,-0.1073144308001797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmSi_group_63_000543_relaxed.cif,-0.6891165,TmSi_group_63_000543,4.0,0.0
CrystalFormer-mp20,formula_U2Bi3SbPt2_group_193_000191_relaxed.cif,-0.0007022694,-1.3670655215593286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Bi3SbPt2_group_193_000191_relaxed.cif,0.019840509,U2Bi3SbPt2_group_193_000191,3.25,1.3919410907075054
CrystalFormer-mp20,formula_U2As_group_140_000027_relaxed.cif,0.00092286617,-7.460632440848825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2As_group_140_000027_relaxed.cif,-0.44349062,U2As_group_140_000027,4.0,4.242640687119285
CrystalFormer-mp20,formula_U10Al4B2RhO4_group_65_000174_relaxed.cif,-0.00022003055,-7.1836008884079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U10Al4B2RhO4_group_65_000174_relaxed.cif,-1.1863124,U10Al4B2RhO4_group_65_000174,2.0952380952380953,1.0647942749998998
CrystalFormer-mp20,formula_URuN5_group_74_000162_relaxed.cif,-0.0017753728,-3.708511699138856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_URuN5_group_74_000162_relaxed.cif,-0.5205482,URuN5_group_74_000162,1.7142857142857142,1.0301575072754257
CrystalFormer-mp20,formula_TiNi4_group_166_000523_relaxed.cif,-0.0004940778,-1.5894879342382346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiNi4_group_166_000523_relaxed.cif,-0.24432032,TiNi4_group_166_000523,12.0,0.0
CrystalFormer-mp20,formula_U2Si3B2POsW2_group_38_000256_relaxed.cif,0.0013021491,-2.0270319909017904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Si3B2POsW2_group_38_000256_relaxed.cif,-0.37424415,U2Si3B2POsW2_group_38_000256,3.5454545454545454,1.2331509060227759
CrystalFormer-mp20,formula_Tm2In5_group_127_000027_relaxed.cif,0.0005542487,-0.2864962780628785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2In5_group_127_000027_relaxed.cif,-0.3805114,Tm2In5_group_127_000027,10.285714285714286,0.6998542122237651
CrystalFormer-mp20,formula_UP_group_38_000107_relaxed.cif,0.00018170103,-3.690919245265704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UP_group_38_000107_relaxed.cif,-0.38245374,UP_group_38_000107,4.666666666666667,1.4907119849998598
CrystalFormer-mp20,formula_TiCu(SnS5)2_group_5_000137_relaxed.cif,0.99960625,-0.019753131526439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCu(SnS5)2_group_5_000137_relaxed.cif,-0.76036966,TiCu(SnS5)2_group_5_000137,1.7142857142857142,1.2777531299998797
CrystalFormer-mp20,formula_U12Al3Ge_group_97_000028_relaxed.cif,0.0005999543,-0.7159865816054823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U12Al3Ge_group_97_000028_relaxed.cif,-0.10715084,U12Al3Ge_group_97_000028,5.0,2.1213203435596424
CrystalFormer-mp20,formula_Ti6O_group_193_000198_relaxed.cif,-0.0013986938,-2.9533960329547955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6O_group_193_000198_relaxed.cif,-0.4133132,Ti6O_group_193_000198,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_Tm(GaNi)3_group_160_000154_relaxed.cif,-0.000675343,-0.3975563590533647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm(GaNi)3_group_160_000154_relaxed.cif,-0.4263668,Tm(GaNi)3_group_160_000154,5.571428571428571,3.9589732744431476
CrystalFormer-mp20,formula_U5C2_group_65_000123_relaxed.cif,0.0011283793,-1.8401052923625585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U5C2_group_65_000123_relaxed.cif,-0.013060316,U5C2_group_65_000123,4.857142857142857,2.5314350209527645
CrystalFormer-mp20,formula_U(N5O)2_group_139_000295_relaxed.cif,-0.00039320067,-47.12319202921936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(N5O)2_group_139_000295_relaxed.cif,-0.26196894,U(N5O)2_group_139_000295,1.8461538461538463,1.8332885058173825
CrystalFormer-mp20,formula_Ti4Al3C_group_123_000127_relaxed.cif,-0.0006572604,-8.114384547589012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4Al3C_group_123_000127_relaxed.cif,-0.28866908,Ti4Al3C_group_123_000127,4.5,3.278719262151
CrystalFormer-mp20,formula_VGe2_group_74_000149_relaxed.cif,-0.00079102814,-4.557325399613164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VGe2_group_74_000149_relaxed.cif,-0.06657376,VGe2_group_74_000149,8.0,0.0
CrystalFormer-mp20,formula_U(Si3Ni)2_group_119_000020_relaxed.cif,-5.2042305e-06,-3.49569401574874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(Si3Ni)2_group_119_000020_relaxed.cif,0.18260992,U(Si3Ni)2_group_119_000020,2.857142857142857,0.8329931278350431
CrystalFormer-mp20,formula_U4Te3_group_12_000892_relaxed.cif,-0.00040302053,-0.7550977622264899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4Te3_group_12_000892_relaxed.cif,-0.570183,U4Te3_group_12_000892,3.7142857142857144,2.432769480846629
CrystalFormer-mp20,formula_Ti3Co3P_group_189_000025_relaxed.cif,-0.0012091696,-4.261718761666322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Co3P_group_189_000025_relaxed.cif,-0.70545805,Ti3Co3P_group_189_000025,3.0,1.3093073414159542
CrystalFormer-mp20,formula_U2FeSi4_group_119_000075_relaxed.cif,3.406778e-05,-2.892270308047897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2FeSi4_group_119_000075_relaxed.cif,-0.20291325,U2FeSi4_group_119_000075,5.714285714285714,2.913725436338734
CrystalFormer-mp20,formula_TiSe6_group_162_000006_relaxed.cif,0.0018163472,-3.6434507262978975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiSe6_group_162_000006_relaxed.cif,-0.7706251,TiSe6_group_162_000006,1.7142857142857142,1.7496355305594131
CrystalFormer-mp20,formula_U3Si_group_176_000016_relaxed.cif,0.001270391,-1.0191019805422833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Si_group_176_000016_relaxed.cif,-0.13505156,U3Si_group_176_000016,11.0,0.0
CrystalFormer-mp20,formula_TiAs_group_109_000020_relaxed.cif,-0.0010589585,-0.0453348669371277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAs_group_109_000020_relaxed.cif,-0.85151565,TiAs_group_109_000020,6.0,0.0
CrystalFormer-mp20,formula_Ti3NbAl5Cu_group_123_000344_relaxed.cif,-0.00013059378,-3.620539138083599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3NbAl5Cu_group_123_000344_relaxed.cif,0.080871284,Ti3NbAl5Cu_group_123_000344,7.2,4.3772137256478585
CrystalFormer-mp20,formula_UP4_group_139_000364_relaxed.cif,-0.0008652657,-3.735106900347131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UP4_group_139_000364_relaxed.cif,-0.0225465,UP4_group_139_000364,4.8,1.6
CrystalFormer-mp20,formula_TiAl2_group_164_000306_relaxed.cif,-0.0002168268,-2.278666084961108e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAl2_group_164_000306_relaxed.cif,-0.37477362,TiAl2_group_164_000306,9.333333333333334,1.247219128924647
CrystalFormer-mp20,formula_Ti6Mn2Ni8Sn4Ge_group_10_000080_relaxed.cif,-0.00013611466,-3.386813141404987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6Mn2Ni8Sn4Ge_group_10_000080_relaxed.cif,-0.2936723,Ti6Mn2Ni8Sn4Ge_group_10_000080,4.095238095238095,2.447637576361218
CrystalFormer-mp20,formula_VP6_group_182_000009_relaxed.cif,0.0016534775,-3.285068307799458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VP6_group_182_000009_relaxed.cif,-0.04955913,VP6_group_182_000009,4.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_U2Te_group_51_000015_relaxed.cif,-1.1771917e-06,-1.1634445229879995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Te_group_51_000015_relaxed.cif,-0.3602261,U2Te_group_51_000015,4.666666666666667,3.7712361663282534
CrystalFormer-mp20,formula_U4Pt_group_124_000005_relaxed.cif,0.0005030297,-1.5093440776216758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4Pt_group_124_000005_relaxed.cif,-0.07510314,U4Pt_group_124_000005,2.8,3.6
CrystalFormer-mp20,formula_TmGa9_group_44_000002_relaxed.cif,-0.00064857304,-0.4740154777950348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmGa9_group_44_000002_relaxed.cif,-0.23575473,TmGa9_group_44_000002,4.8,3.57211421989835
CrystalFormer-mp20,formula_UTiSi5_group_119_000061_relaxed.cif,-0.00027183816,-6.56501341848278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UTiSi5_group_119_000061_relaxed.cif,0.35276255,UTiSi5_group_119_000061,4.0,3.3806170189140663
CrystalFormer-mp20,formula_Tl2In_group_140_000151_relaxed.cif,0.00010821596,1.521531125154898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl2In_group_140_000151_relaxed.cif,0.005556196,Tl2In_group_140_000151,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_U3Ge2Sb9_group_115_000035_relaxed.cif,-0.0013781115,-1.0961077438089115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Ge2Sb9_group_115_000035_relaxed.cif,-0.16963577,U3Ge2Sb9_group_115_000035,10.285714285714286,0.6998542122237651
CrystalFormer-mp20,formula_U4CoNiSn8_group_10_000075_relaxed.cif,0.00016502663,-2.740964539665121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4CoNiSn8_group_10_000075_relaxed.cif,0.108677864,U4CoNiSn8_group_10_000075,4.571428571428571,3.8491981672307087
CrystalFormer-mp20,formula_TiBiSb8_group_164_000365_relaxed.cif,0.00012366101,-1.3577796078270836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiBiSb8_group_164_000365_relaxed.cif,-0.13415267,TiBiSb8_group_164_000365,5.2,0.9797958971132713
CrystalFormer-mp20,formula_Tm4Ge6Ru7_group_229_000041_relaxed.cif,-0.0010334626,-1.075628538467419e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm4Ge6Ru7_group_229_000041_relaxed.cif,-0.65471154,Tm4Ge6Ru7_group_229_000041,6.352941176470588,3.1797368827622545
CrystalFormer-mp20,formula_Ti8MnS6_group_164_000411_relaxed.cif,0.00010984391,-6.024750250397952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti8MnS6_group_164_000411_relaxed.cif,-0.60031533,Ti8MnS6_group_164_000411,4.4,3.7380922050336496
CrystalFormer-mp20,formula_UAl2Cu_group_166_000552_relaxed.cif,0.00031546503,-2.528562641029513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAl2Cu_group_166_000552_relaxed.cif,0.24652258,UAl2Cu_group_166_000552,9.5,1.5
CrystalFormer-mp20,formula_Tm(AlGa3)2_group_44_000103_relaxed.cif,-0.0009274557,-1.65600016123454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm(AlGa3)2_group_44_000103_relaxed.cif,-0.24228048,Tm(AlGa3)2_group_44_000103,4.888888888888889,1.0999438818457405
CrystalFormer-mp20,formula_U(SiNi)4_group_119_000058_relaxed.cif,-0.0007578358,-6.13213469348224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(SiNi)4_group_119_000058_relaxed.cif,0.14429581,U(SiNi)4_group_119_000058,3.111111111111111,1.6629588385661962
CrystalFormer-mp20,formula_W2S3_group_193_000072_relaxed.cif,-0.0020847544,-1.1990209397355122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_W2S3_group_193_000072_relaxed.cif,-0.8892313,W2S3_group_193_000072,4.8,0.9797958971132713
CrystalFormer-mp20,formula_U2Al2Fe4Ge_group_65_000165_relaxed.cif,0.0001418218,-3.0522521628778367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Al2Fe4Ge_group_65_000165_relaxed.cif,-0.18495828,U2Al2Fe4Ge_group_65_000165,2.2222222222222223,2.096440251568134
CrystalFormer-mp20,formula_U3Ga3Pt_group_189_000310_relaxed.cif,3.9014965e-05,-2.2395375825569293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Ga3Pt_group_189_000310_relaxed.cif,-0.32345295,U3Ga3Pt_group_189_000310,5.142857142857143,2.099562636671296
CrystalFormer-mp20,formula_Tl2C_group_15_000175_relaxed.cif,-0.00038410723,-0.5274268762606349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl2C_group_15_000175_relaxed.cif,1.3203568,Tl2C_group_15_000175,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Tm4Pt_group_229_000056_relaxed.cif,6.853044e-05,-1.8878736062124657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm4Pt_group_229_000056_relaxed.cif,-0.52324826,Tm4Pt_group_229_000056,3.2,2.4
CrystalFormer-mp20,formula_U6Al2C_group_193_000075_relaxed.cif,0.0013655722,-5.182763748578228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U6Al2C_group_193_000075_relaxed.cif,0.4482682,U6Al2C_group_193_000075,5.111111111111111,1.6629588385661962
CrystalFormer-mp20,formula_TiAl2CuSi4_group_121_000055_relaxed.cif,0.00041650236,-2.7710017323464395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAl2CuSi4_group_121_000055_relaxed.cif,0.031432852,TiAl2CuSi4_group_121_000055,6.5,1.5
CrystalFormer-mp20,formula_UAs3_group_109_000031_relaxed.cif,-0.00019846857,-2.1082269686111874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAs3_group_109_000031_relaxed.cif,-0.24963936,UAs3_group_109_000031,3.5,1.118033988749895
CrystalFormer-mp20,formula_V2TcW_group_225_001663_relaxed.cif,-9.153038e-06,-1.1845311395594505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V2TcW_group_225_001663_relaxed.cif,-0.2570532,V2TcW_group_225_001663,8.0,0.0
CrystalFormer-mp20,formula_Ti6MnNi6_group_164_000101_relaxed.cif,-8.624047e-06,-1.6388010604233822e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6MnNi6_group_164_000101_relaxed.cif,-0.42569774,Ti6MnNi6_group_164_000101,7.538461538461538,1.7808979850446502
CrystalFormer-mp20,formula_TiAl13Fe_group_111_000002_relaxed.cif,0.00017437339,-3.851240800820614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAl13Fe_group_111_000002_relaxed.cif,0.021664083,TiAl13Fe_group_111_000002,3.466666666666667,1.14697670227235
CrystalFormer-mp20,formula_Tm2CuSi2_group_72_000003_relaxed.cif,0.00012518466,-1.013314819543363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2CuSi2_group_72_000003_relaxed.cif,-0.5762842,Tm2CuSi2_group_72_000003,4.4,2.154065922853802
CrystalFormer-mp20,formula_Tl4Ag_group_136_000109_relaxed.cif,-0.0009424798,-0.6304083611227035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl4Ag_group_136_000109_relaxed.cif,0.056135535,Tl4Ag_group_136_000109,7.2,0.39999999999999997
CrystalFormer-mp20,formula_U3Sn3PtAu_group_189_000227_relaxed.cif,0.00046450645,-1.4431981411402155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Sn3PtAu_group_189_000227_relaxed.cif,0.09010036,U3Sn3PtAu_group_189_000227,2.0,1.7320508075688772
CrystalFormer-mp20,formula_Ti3Nb3SiPt4_group_189_000294_relaxed.cif,-0.000611037,-6.054662431768143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Nb3SiPt4_group_189_000294_relaxed.cif,0.531273,Ti3Nb3SiPt4_group_189_000294,3.4545454545454546,1.233150906022776
CrystalFormer-mp20,formula_V2Sb3_group_193_000071_relaxed.cif,0.00077933073,-1.808074594523729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V2Sb3_group_193_000071_relaxed.cif,-0.13232717,V2Sb3_group_193_000071,5.6,1.9595917942265426
CrystalFormer-mp20,formula_UAlGa4Si_group_119_000027_relaxed.cif,-0.0007251762,-3.487595498933556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAlGa4Si_group_119_000027_relaxed.cif,0.008012384,UAlGa4Si_group_119_000027,6.285714285714286,4.199125273342592
CrystalFormer-mp20,formula_TiCr2FeP6_group_163_000020_relaxed.cif,0.0001620613,-1.699870891890553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCr2FeP6_group_163_000020_relaxed.cif,-0.55875754,TiCr2FeP6_group_163_000020,4.8,0.9797958971132713
CrystalFormer-mp20,formula_VO_group_92_000005_relaxed.cif,-0.003845483,-2.5774656951311368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VO_group_92_000005_relaxed.cif,-1.3630159,VO_group_92_000005,2.0,0.0
CrystalFormer-mp20,formula_Ti3Ga5Ge_group_123_000065_relaxed.cif,-0.00014186278,-3.5091235342182143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Ga5Ge_group_123_000065_relaxed.cif,0.011776194,Ti3Ga5Ge_group_123_000065,2.4444444444444446,2.006163342807532
CrystalFormer-mp20,formula_USb2_group_129_000001_relaxed.cif,-0.0026382022,-7.46347440061269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_USb2_group_129_000001_relaxed.cif,-0.25583312,USb2_group_129_000001,7.333333333333333,1.699673171197595
CrystalFormer-mp20,formula_Tl4Hg_group_136_000040_relaxed.cif,0.0008399077,-0.4020257105538509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl4Hg_group_136_000040_relaxed.cif,0.06799914,Tl4Hg_group_136_000040,5.6,0.7999999999999999
CrystalFormer-mp20,formula_TiInS_group_31_000083_relaxed.cif,-0.0023470744,-0.9326049377561098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiInS_group_31_000083_relaxed.cif,-1.0653809,TiInS_group_31_000083,2.3333333333333335,0.9428090415820634
CrystalFormer-mp20,formula_UAlSi3_group_119_000049_relaxed.cif,0.0005226992,-5.833733001336851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAlSi3_group_119_000049_relaxed.cif,-0.10368829,UAlSi3_group_119_000049,3.2,1.9390719429665317
CrystalFormer-mp20,formula_Ti2Si9_group_166_000096_relaxed.cif,0.13407777,-5.543170909442117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2Si9_group_166_000096_relaxed.cif,0.25223523,Ti2Si9_group_166_000096,4.363636363636363,2.0123585110162416
CrystalFormer-mp20,formula_TmMnB_group_65_000134_relaxed.cif,-0.0026935227,-1.9915369757383767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmMnB_group_65_000134_relaxed.cif,-0.34019613,TmMnB_group_65_000134,4.333333333333333,2.494438257849294
CrystalFormer-mp20,formula_TlIn5_group_136_000119_relaxed.cif,-0.0010900274,-0.5642266615184154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlIn5_group_136_000119_relaxed.cif,0.08086796,TlIn5_group_136_000119,8.0,0.0
CrystalFormer-mp20,formula_UPtS4_group_74_000136_relaxed.cif,0.000830546,-0.0282754444069367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UPtS4_group_74_000136_relaxed.cif,-1.2387433,UPtS4_group_74_000136,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_Ti5Al7_group_164_000207_relaxed.cif,-0.0002573207,-2.429459344785479e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti5Al7_group_164_000207_relaxed.cif,-0.36007565,Ti5Al7_group_164_000207,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_Ti4FeCoNi9Mo4_group_47_000041_relaxed.cif,-0.0002742894,-5.348736537940218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4FeCoNi9Mo4_group_47_000041_relaxed.cif,0.7631923,Ti4FeCoNi9Mo4_group_47_000041,4.105263157894737,2.953940042189954
CrystalFormer-mp20,formula_TlCl4_group_136_000032_relaxed.cif,0.0012952462,-2.0789981206623818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlCl4_group_136_000032_relaxed.cif,-1.0989256,TlCl4_group_136_000032,1.6,1.2
CrystalFormer-mp20,formula_Ti4Nb6Sb_group_47_000025_relaxed.cif,0.00017406046,-3.511204330011336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4Nb6Sb_group_47_000025_relaxed.cif,0.5734346,Ti4Nb6Sb_group_47_000025,3.6363636363636362,2.739367122421702
CrystalFormer-mp20,formula_TmSi6_group_65_000037_relaxed.cif,-0.0012990572,-1.5138150033770477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmSi6_group_65_000037_relaxed.cif,0.20944884,TmSi6_group_65_000037,4.285714285714286,1.749635530559413
CrystalFormer-mp20,formula_TmZn5Sn_group_186_000058_relaxed.cif,-0.0011502318,-0.7813348988535189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmZn5Sn_group_186_000058_relaxed.cif,-0.27841738,TmZn5Sn_group_186_000058,4.571428571428571,1.9897697538834456
CrystalFormer-mp20,formula_USi2C_group_187_000158_relaxed.cif,0.00036820024,-2.902610738105444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_USi2C_group_187_000158_relaxed.cif,-0.26579678,USi2C_group_187_000158,3.25,1.7853571071357126
CrystalFormer-mp20,formula_VWO_group_31_000063_relaxed.cif,-0.0017864704,-0.4929274999808747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VWO_group_31_000063_relaxed.cif,-0.06990561,VWO_group_31_000063,3.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_U3(Al4Fe)2_group_164_000364_relaxed.cif,0.0010785349,-3.782273499966138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3(Al4Fe)2_group_164_000364_relaxed.cif,-0.1917633,U3(Al4Fe)2_group_164_000364,4.615384615384615,3.584978522378783
CrystalFormer-mp20,formula_UGa5Si_group_119_000005_relaxed.cif,-0.001180347,-1.649908871658351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UGa5Si_group_119_000005_relaxed.cif,-0.28315252,UGa5Si_group_119_000005,6.857142857142857,6.998542122237651
CrystalFormer-mp20,formula_U(AlGa)4_group_71_000229_relaxed.cif,0.0002130568,-2.384093796753572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(AlGa)4_group_71_000229_relaxed.cif,-0.19019999,U(AlGa)4_group_71_000229,7.111111111111111,2.078698548207745
CrystalFormer-mp20,formula_TiCr_group_225_000959_relaxed.cif,-0.0015443452,-5.919607053423128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCr_group_225_000959_relaxed.cif,0.779721,TiCr_group_225_000959,6.0,0.0
CrystalFormer-mp20,formula_Ti5CoTe8_group_10_000066_relaxed.cif,0.001143448,-1.9323764358094468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti5CoTe8_group_10_000066_relaxed.cif,-0.7633766,Ti5CoTe8_group_10_000066,5.142857142857143,2.030381486221699
CrystalFormer-mp20,formula_U2In5_group_127_000031_relaxed.cif,-0.0002683364,-1.687688096481762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2In5_group_127_000031_relaxed.cif,0.048407122,U2In5_group_127_000031,3.4285714285714284,2.821202522590214
CrystalFormer-mp20,formula_Tm6Ir_group_148_000091_relaxed.cif,-0.00042180717,-1.00352153739018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm6Ir_group_148_000091_relaxed.cif,-0.3555378,Tm6Ir_group_148_000091,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_VCuO2_group_58_000026_relaxed.cif,-0.003522478,-1.181642666982282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VCuO2_group_58_000026_relaxed.cif,-1.608195,VCuO2_group_58_000026,3.0,0.7071067811865476
CrystalFormer-mp20,formula_TiB2_group_63_000064_relaxed.cif,1.9967556e-06,-7.466521336936322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiB2_group_63_000064_relaxed.cif,-0.025486082,TiB2_group_63_000064,3.3333333333333335,0.9428090415820634
CrystalFormer-mp20,formula_TiFeO4_group_14_000313_relaxed.cif,-0.0008629598,-0.6549155967737808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiFeO4_group_14_000313_relaxed.cif,-2.361353,TiFeO4_group_14_000313,4.0,1.4142135623730951
CrystalFormer-mp20,formula_UCuAsO_group_129_000278_relaxed.cif,0.00016500801,-5.4983595103738366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UCuAsO_group_129_000278_relaxed.cif,-1.685579,UCuAsO_group_129_000278,5.0,1.7320508075688772
CrystalFormer-mp20,formula_U4Tl2Cu_group_140_000098_relaxed.cif,-0.00093911216,-0.6881569227332648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4Tl2Cu_group_140_000098_relaxed.cif,0.10528812,U4Tl2Cu_group_140_000098,5.142857142857143,3.7197761617975824
CrystalFormer-mp20,formula_USe4_group_66_000006_relaxed.cif,0.00086433813,-1.2176532163933251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_USe4_group_66_000006_relaxed.cif,-0.9773346,USe4_group_66_000006,2.4,0.8
CrystalFormer-mp20,formula_Ti5NiO8_group_65_000047_relaxed.cif,-0.00014010072,-7.022032668390143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti5NiO8_group_65_000047_relaxed.cif,-2.0610936,Ti5NiO8_group_65_000047,2.0,1.2535663410560174
CrystalFormer-mp20,formula_U(SiO2)2_group_119_000036_relaxed.cif,-0.000112410635,-11.262884086731331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(SiO2)2_group_119_000036_relaxed.cif,-1.9769063,U(SiO2)2_group_119_000036,3.4285714285714284,3.063944369932459
CrystalFormer-mp20,formula_VO4_group_14_000150_relaxed.cif,-0.00012951717,-3.2239574661110755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VO4_group_14_000150_relaxed.cif,-0.892714,VO4_group_14_000150,2.4,1.8547236990991405
CrystalFormer-mp20,formula_U2SiC2_group_63_000455_relaxed.cif,0.0009040907,-26.39683814253285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2SiC2_group_63_000455_relaxed.cif,-0.109239385,U2SiC2_group_63_000455,3.8,1.8330302779823362
CrystalFormer-mp20,formula_U2Nb8Ga2Si3_group_42_000019_relaxed.cif,0.0011283942,-2.9929378483593045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Nb8Ga2Si3_group_42_000019_relaxed.cif,-0.40003568,U2Nb8Ga2Si3_group_42_000019,4.933333333333334,2.434930982366623
CrystalFormer-mp20,formula_TiBe3Al3Ni_group_166_000571_relaxed.cif,-0.00077740103,-4.955244827273765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiBe3Al3Ni_group_166_000571_relaxed.cif,-0.38615793,TiBe3Al3Ni_group_166_000571,7.0,3.142451272494134
CrystalFormer-mp20,formula_VO3_group_11_000015_relaxed.cif,-0.0013361536,-8.49446480455029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VO3_group_11_000015_relaxed.cif,-1.8857864,VO3_group_11_000015,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Tm4Ga12Pt_group_229_000109_relaxed.cif,-9.2186034e-05,1.80135501711074e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm4Ga12Pt_group_229_000109_relaxed.cif,-0.5907366,Tm4Ga12Pt_group_229_000109,9.176470588235293,3.3822250615211886
CrystalFormer-mp20,formula_Ti2S_group_129_000086_relaxed.cif,0.002041433,-3.889150020902919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2S_group_129_000086_relaxed.cif,-0.6169518,Ti2S_group_129_000086,5.333333333333333,0.9428090415820634
CrystalFormer-mp20,formula_Ti4AlC_group_123_000124_relaxed.cif,-0.0015996024,-10.010862449855344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4AlC_group_123_000124_relaxed.cif,-0.07217714,Ti4AlC_group_123_000124,3.3333333333333335,3.144660377352201
CrystalFormer-mp20,formula_U4S3_group_99_000021_relaxed.cif,-0.00029893592,-2.9655124314039734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4S3_group_99_000021_relaxed.cif,-1.344696,U4S3_group_99_000021,6.571428571428571,1.498298354528788
CrystalFormer-mp20,formula_U3As2_group_38_000213_relaxed.cif,0.00045016035,-0.0928582407430786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3As2_group_38_000213_relaxed.cif,-0.5565587,U3As2_group_38_000213,5.0,2.280350850198276
CrystalFormer-mp20,formula_U3SiP3OsW4_group_38_000314_relaxed.cif,0.0020847544,-0.7654299330013518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3SiP3OsW4_group_38_000314_relaxed.cif,-0.27618363,U3SiP3OsW4_group_38_000314,3.3333333333333335,2.2484562605386733
CrystalFormer-mp20,formula_Ti6GePt3_group_189_000059_relaxed.cif,-0.001349289,-1.4960515905361194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6GePt3_group_189_000059_relaxed.cif,-0.69883263,Ti6GePt3_group_189_000059,9.2,1.8330302779823358
CrystalFormer-mp20,formula_UAl6Cu_group_182_000002_relaxed.cif,0.0007378422,-3.835892128082481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAl6Cu_group_182_000002_relaxed.cif,-0.09840428,UAl6Cu_group_182_000002,5.75,1.920286436967152
CrystalFormer-mp20,formula_Ti6Ru_group_128_000000_relaxed.cif,-0.0008969903,-3.40666465446764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6Ru_group_128_000000_relaxed.cif,0.37073055,Ti6Ru_group_128_000000,6.285714285714286,2.3733211036908783
CrystalFormer-mp20,formula_U2Sb_group_140_000104_relaxed.cif,0.0001315698,-0.4682372050864684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Sb_group_140_000104_relaxed.cif,-0.1490458,U2Sb_group_140_000104,4.0,4.242640687119285
CrystalFormer-mp20,formula_VGaTe4_group_31_000084_relaxed.cif,0.001337856,-0.5980398150946091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VGaTe4_group_31_000084_relaxed.cif,-0.5891737,VGaTe4_group_31_000084,2.6666666666666665,1.49071198499986
CrystalFormer-mp20,formula_VMoO6_group_146_000029_relaxed.cif,0.99889755,-0.8001820179591661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VMoO6_group_146_000029_relaxed.cif,-1.8976945,VMoO6_group_146_000029,1.5,0.8660254037844386
CrystalFormer-mp20,formula_U3Cu_group_193_000136_relaxed.cif,4.737079e-05,-7.485243045572548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Cu_group_193_000136_relaxed.cif,0.04788913,U3Cu_group_193_000136,5.0,1.7320508075688772
CrystalFormer-mp20,formula_TiGaCuO4_group_216_000134_relaxed.cif,0.0020873062,-7.76474993328144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiGaCuO4_group_216_000134_relaxed.cif,-1.2890087,TiGaCuO4_group_216_000134,6.285714285714286,7.553888037944165
CrystalFormer-mp20,formula_US6_group_166_000307_relaxed.cif,0.001714401,-5.224270118933995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_US6_group_166_000307_relaxed.cif,-0.8478739,US6_group_166_000307,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_W2Se9S_group_156_000152_relaxed.cif,0.104468614,-4.803985151295289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_W2Se9S_group_156_000152_relaxed.cif,-0.47503698,W2Se9S_group_156_000152,4.166666666666667,1.674979270186815
CrystalFormer-mp20,formula_U9C2_group_71_000285_relaxed.cif,0.0015752278,-7.290835925927596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U9C2_group_71_000285_relaxed.cif,0.09351307,U9C2_group_71_000285,4.181818181818182,1.7486712783337588
CrystalFormer-mp20,formula_TiSb_group_62_000799_relaxed.cif,-0.000890553,-0.3994862548635655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiSb_group_62_000799_relaxed.cif,-0.57283473,TiSb_group_62_000799,7.0,2.0
CrystalFormer-mp20,formula_Tm2Sn3_group_193_000096_relaxed.cif,0.00014172122,-1.997279754184134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2Sn3_group_193_000096_relaxed.cif,-0.6795068,Tm2Sn3_group_193_000096,4.8,0.9797958971132713
CrystalFormer-mp20,formula_U2ZnGeAs3_group_187_000076_relaxed.cif,-0.00024201348,-1.6153289407360627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2ZnGeAs3_group_187_000076_relaxed.cif,-0.3112564,U2ZnGeAs3_group_187_000076,4.285714285714286,1.1605769149479943
CrystalFormer-mp20,formula_U2Co4Si5_group_119_000062_relaxed.cif,0.00029426068,-3.1220540671268404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Co4Si5_group_119_000062_relaxed.cif,-0.39195842,U2Co4Si5_group_119_000062,4.0,3.0151134457776365
CrystalFormer-mp20,formula_UCuP5_group_119_000072_relaxed.cif,0.00049199536,-6.3935129802312725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UCuP5_group_119_000072_relaxed.cif,0.042999223,UCuP5_group_119_000072,4.571428571428571,3.063944369932459
CrystalFormer-mp20,formula_Ti3CuS4_group_215_000005_relaxed.cif,0.002280198,-1.0029971538071676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3CuS4_group_215_000005_relaxed.cif,-1.5047115,Ti3CuS4_group_215_000005,4.0,0.0
CrystalFormer-mp20,formula_TmAl3Ga4_group_191_000158_relaxed.cif,-0.00060801953,-3.633141717355914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmAl3Ga4_group_191_000158_relaxed.cif,-0.28631124,TmAl3Ga4_group_191_000158,6.5,2.7838821814150108
CrystalFormer-mp20,formula_UBiO8_group_163_000024_relaxed.cif,0.0020181537,-1.106910219864944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UBiO8_group_163_000024_relaxed.cif,-1.0809857,UBiO8_group_163_000024,3.0,1.5491933384829668
CrystalFormer-mp20,formula_TiCrBi2(HO)3_group_2_000186_relaxed.cif,0.99664104,-6.284840805135811e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCrBi2(HO)3_group_2_000186_relaxed.cif,-1.248875,TiCrBi2(HO)3_group_2_000186,1.6,0.6633249580710799
CrystalFormer-mp20,formula_U2AlFe7Si4_group_65_000171_relaxed.cif,-0.00029957667,-3.212091068278312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2AlFe7Si4_group_65_000171_relaxed.cif,0.13574907,U2AlFe7Si4_group_65_000171,5.428571428571429,2.2587697572631287
CrystalFormer-mp20,formula_TiCuSe2_group_122_000004_relaxed.cif,1.0043199,-0.0415919935483139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCuSe2_group_122_000004_relaxed.cif,-0.5673332,TiCuSe2_group_122_000004,4.0,0.0
CrystalFormer-mp20,formula_U(SiP4)2_group_119_000023_relaxed.cif,0.00015316904,-2.5315028366061023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(SiP4)2_group_119_000023_relaxed.cif,0.17775238,U(SiP4)2_group_119_000023,3.6363636363636362,2.6721706284907403
CrystalFormer-mp20,formula_Tm2U8Fe4Si3_group_65_000154_relaxed.cif,0.0012517273,-4.189440208862872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2U8Fe4Si3_group_65_000154_relaxed.cif,-0.07094879,Tm2U8Fe4Si3_group_65_000154,4.705882352941177,1.176470588235294
CrystalFormer-mp20,formula_TmGa10_group_71_000008_relaxed.cif,-0.0008011237,-1.81621352307917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmGa10_group_71_000008_relaxed.cif,-0.16192797,TmGa10_group_71_000008,4.181818181818182,1.5266232385224243
CrystalFormer-mp20,formula_TiCuO4_group_14_000245_relaxed.cif,-0.00071167573,-1.996994566685887e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCuO4_group_14_000245_relaxed.cif,-1.9482315,TiCuO4_group_14_000245,4.0,1.4142135623730951
CrystalFormer-mp20,formula_TmInCu_group_11_000052_relaxed.cif,-0.0007172227,-3.4501881821995585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmInCu_group_11_000052_relaxed.cif,-0.36872,TmInCu_group_11_000052,5.333333333333333,2.6246692913372702
CrystalFormer-mp20,formula_Ti4FeSi2C_group_74_000091_relaxed.cif,-0.000982061,-3.788990605925512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4FeSi2C_group_74_000091_relaxed.cif,-0.48024383,Ti4FeSi2C_group_74_000091,4.0,2.345207879911715
CrystalFormer-mp20,formula_U3SnPdPt3_group_189_000177_relaxed.cif,-0.0005976334,-1.6846119091141836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3SnPdPt3_group_189_000177_relaxed.cif,-0.39740032,U3SnPdPt3_group_189_000177,8.0,0.0
CrystalFormer-mp20,formula_Tm(Fe4Si5)2_group_65_000145_relaxed.cif,0.0003025271,-6.464182625259977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm(Fe4Si5)2_group_65_000145_relaxed.cif,-0.040228948,Tm(Fe4Si5)2_group_65_000145,3.5789473684210527,1.5326547135327404
CrystalFormer-mp20,formula_Ti3CoSn4_group_10_000060_relaxed.cif,0.0007316023,-4.5608635190454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3CoSn4_group_10_000060_relaxed.cif,-0.14788428,Ti3CoSn4_group_10_000060,2.5,1.5
CrystalFormer-mp20,formula_UCuO_group_129_000239_relaxed.cif,-0.0009660609,-0.6404800765272864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UCuO_group_129_000239_relaxed.cif,-1.9184736,UCuO_group_129_000239,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_UAl3InS2N5O6_group_155_000044_relaxed.cif,-0.001051642,-6.037927944167261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAl3InS2N5O6_group_155_000044_relaxed.cif,-1.4640412,UAl3InS2N5O6_group_155_000044,2.2222222222222223,1.3966450099973926
CrystalFormer-mp20,formula_U2In_group_127_000010_relaxed.cif,-0.0006397292,-2.749160190034022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2In_group_127_000010_relaxed.cif,0.7730979,U2In_group_127_000010,2.6666666666666665,0.4714045207910317
CrystalFormer-mp20,formula_U2As5_group_97_000007_relaxed.cif,-0.00034856796,-1.995678767170861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2As5_group_97_000007_relaxed.cif,-0.5813232,U2As5_group_97_000007,10.285714285714286,0.6998542122237651
CrystalFormer-mp20,formula_U7Al2Ga2Cu_group_115_000005_relaxed.cif,-1.5862286e-05,-1.847590828086795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U7Al2Ga2Cu_group_115_000005_relaxed.cif,0.0063918233,U7Al2Ga2Cu_group_115_000005,6.666666666666667,4.189935029992179
CrystalFormer-mp20,formula_TiNiO2_group_58_000021_relaxed.cif,0.99954927,-4.277838667018681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiNiO2_group_58_000021_relaxed.cif,-1.8998711,TiNiO2_group_58_000021,3.0,0.7071067811865476
CrystalFormer-mp20,formula_Tm2Pb9_group_123_000191_relaxed.cif,-0.0008647591,-1.4672932604643711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2Pb9_group_123_000191_relaxed.cif,-0.10124395,Tm2Pb9_group_123_000191,3.090909090909091,1.3111095547141778
CrystalFormer-mp20,formula_VGa2FeCo2CuGe_group_47_000044_relaxed.cif,-0.00055523217,-3.25172664039718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VGa2FeCo2CuGe_group_47_000044_relaxed.cif,0.02289778,VGa2FeCo2CuGe_group_47_000044,5.75,2.331844763272204
CrystalFormer-mp20,formula_Ti3FeP6_group_163_000026_relaxed.cif,0.0012293756,-0.7978285302914379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3FeP6_group_163_000026_relaxed.cif,-0.80588174,Ti3FeP6_group_163_000026,4.8,0.9797958971132713
CrystalFormer-mp20,formula_Tm2Ti2Al5Ir_group_127_000098_relaxed.cif,0.00010463223,-4.881084104049421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2Ti2Al5Ir_group_127_000098_relaxed.cif,-0.30929753,Tm2Ti2Al5Ir_group_127_000098,2.4,1.3564659966250536
CrystalFormer-mp20,formula_TmGa4_group_139_000439_relaxed.cif,-0.0014580302,-1.6927715972933226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmGa4_group_139_000439_relaxed.cif,-0.44367245,TmGa4_group_139_000439,5.6,1.2
CrystalFormer-mp20,formula_V5FeCo2_group_47_000048_relaxed.cif,-0.001761239,-6.914941073717811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V5FeCo2_group_47_000048_relaxed.cif,-0.40402287,V5FeCo2_group_47_000048,2.75,0.82915619758885
CrystalFormer-mp20,formula_TlIn_group_127_000060_relaxed.cif,-0.0005562976,-1.258673800622277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlIn_group_127_000060_relaxed.cif,0.18296424,TlIn_group_127_000060,4.0,0.0
CrystalFormer-mp20,formula_TmFe7_group_204_000033_relaxed.cif,-0.0006967932,-5.239712940001864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmFe7_group_204_000033_relaxed.cif,0.17691118,TmFe7_group_204_000033,8.0,0.0
CrystalFormer-mp20,formula_U(GaSi2)2_group_119_000013_relaxed.cif,0.0013765581,-5.198829526634917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(GaSi2)2_group_119_000013_relaxed.cif,-0.0055404752,U(GaSi2)2_group_119_000013,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_U(In2Cu)2_group_164_000113_relaxed.cif,-0.00055184215,-1.775234092195764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(In2Cu)2_group_164_000113_relaxed.cif,-0.011028841,U(In2Cu)2_group_164_000113,5.142857142857143,3.0904725218262765
CrystalFormer-mp20,formula_TmP4_group_125_000008_relaxed.cif,0.00058000535,-1.662181559810851e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmP4_group_125_000008_relaxed.cif,-0.57057905,TmP4_group_125_000008,3.2,2.4
CrystalFormer-mp20,formula_Tl3VS4_group_215_000017_relaxed.cif,0.9977828,-0.3893893350269256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl3VS4_group_215_000017_relaxed.cif,-0.9377756,Tl3VS4_group_215_000017,2.5,1.5
CrystalFormer-mp20,formula_U4AlGe_group_97_000026_relaxed.cif,0.00028653443,-1.289326171215165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4AlGe_group_97_000026_relaxed.cif,-0.16216725,U4AlGe_group_97_000026,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_TiAlCuS4_group_82_000038_relaxed.cif,1.0007495,-0.2719980807449785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAlCuS4_group_82_000038_relaxed.cif,-1.2818635,TiAlCuS4_group_82_000038,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_VWN6_group_148_000165_relaxed.cif,0.00049355254,-0.5032396071993059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VWN6_group_148_000165_relaxed.cif,0.46896383,VWN6_group_148_000165,3.0,1.7320508075688772
CrystalFormer-mp20,formula_V(N2O)2_group_1_000344_relaxed.cif,0.99908316,-0.6690074620788741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V(N2O)2_group_1_000344_relaxed.cif,-0.89791214,V(N2O)2_group_1_000344,1.1428571428571428,0.3499271061118826
CrystalFormer-mp20,formula_TlZn_group_141_000083_relaxed.cif,-0.001601059,-1.1629757922248498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlZn_group_141_000083_relaxed.cif,0.105374545,TlZn_group_141_000083,4.0,0.0
CrystalFormer-mp20,formula_U2S3_group_12_000178_relaxed.cif,-0.00026784092,-0.5593647821619473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2S3_group_12_000178_relaxed.cif,-1.544453,U2S3_group_12_000178,4.4,1.4966629547095767
CrystalFormer-mp20,formula_TmV4Cu3_group_204_000046_relaxed.cif,-0.00059080496,-3.666216354455432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmV4Cu3_group_204_000046_relaxed.cif,0.33518216,TmV4Cu3_group_204_000046,8.0,0.0
CrystalFormer-mp20,formula_TmZnIn3GaCuSn2_group_186_000081_relaxed.cif,0.00092789903,-1.0423657815002518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmZnIn3GaCuSn2_group_186_000081_relaxed.cif,-0.14207053,TmZnIn3GaCuSn2_group_186_000081,3.6666666666666665,2.160246899469287
CrystalFormer-mp20,formula_TiFeP5_group_182_000006_relaxed.cif,0.00052211434,-4.934655795018018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiFeP5_group_182_000006_relaxed.cif,0.092921734,TiFeP5_group_182_000006,4.571428571428571,2.2587697572631282
CrystalFormer-mp20,formula_TmGe_group_65_000103_relaxed.cif,-0.00045482814,-0.4168848108548981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmGe_group_65_000103_relaxed.cif,-0.76974225,TmGe_group_65_000103,4.0,0.0
CrystalFormer-mp20,formula_UTi4Nb2FeAs6Au_group_38_000257_relaxed.cif,0.00039004162,-1.3337484176400918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UTi4Nb2FeAs6Au_group_38_000257_relaxed.cif,-0.64062446,UTi4Nb2FeAs6Au_group_38_000257,4.866666666666666,1.4544949486180954
CrystalFormer-mp20,formula_Tm2Si3_group_72_000042_relaxed.cif,-0.00027846918,-0.7970505416751006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2Si3_group_72_000042_relaxed.cif,-0.6010291,Tm2Si3_group_72_000042,4.0,1.6733200530681511
CrystalFormer-mp20,formula_Tl5In_group_127_000106_relaxed.cif,-0.0008335188,-0.282108540687988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl5In_group_127_000106_relaxed.cif,0.072584614,Tl5In_group_127_000106,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Ti4ZnCr2Os_group_87_000051_relaxed.cif,0.00095152855,-5.080929259949427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4ZnCr2Os_group_87_000051_relaxed.cif,0.27222988,Ti4ZnCr2Os_group_87_000051,6.0,2.449489742783178
CrystalFormer-mp20,formula_TmO4_group_88_000031_relaxed.cif,0.00031272694,-2.085566856637764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmO4_group_88_000031_relaxed.cif,-1.740458,TmO4_group_88_000031,2.4,2.8000000000000003
CrystalFormer-mp20,formula_TmSi7_group_119_000065_relaxed.cif,0.00042273477,-5.096440963943667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmSi7_group_119_000065_relaxed.cif,0.36758497,TmSi7_group_119_000065,3.5,2.7386127875258306
CrystalFormer-mp20,formula_U7(CuSi2)3_group_115_000057_relaxed.cif,0.00047518685,-2.819205840808642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U7(CuSi2)3_group_115_000057_relaxed.cif,-0.2521698,U7(CuSi2)3_group_115_000057,3.625,3.07967124868873
CrystalFormer-mp20,formula_TmB12_group_191_000039_relaxed.cif,-0.0008036755,-13.667818896392776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmB12_group_191_000039_relaxed.cif,-0.07473041,TmB12_group_191_000039,2.769230769230769,2.6646935501059645
CrystalFormer-mp20,formula_VF5_group_74_000176_relaxed.cif,1.0000094,-4.932744120740487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VF5_group_74_000176_relaxed.cif,-2.5756752,VF5_group_74_000176,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_TiCuOF5_group_74_000075_relaxed.cif,0.99633765,-2.270856511843749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCuOF5_group_74_000075_relaxed.cif,-2.520706,TiCuOF5_group_74_000075,2.5,1.5811388300841898
CrystalFormer-mp20,formula_TiAl7_group_123_000121_relaxed.cif,3.196299e-06,-3.393791151331242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAl7_group_123_000121_relaxed.cif,-0.21753624,TiAl7_group_123_000121,7.25,1.299038105676658
CrystalFormer-mp20,formula_TiNi7_group_166_000224_relaxed.cif,-7.95871e-05,-3.3264717471871075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiNi7_group_166_000224_relaxed.cif,0.55028236,TiNi7_group_166_000224,6.125,3.6206870894900596
CrystalFormer-mp20,formula_Ti6MnSi4Sn_group_121_000063_relaxed.cif,0.00060468167,-4.336450404814924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6MnSi4Sn_group_121_000063_relaxed.cif,-0.6646936,Ti6MnSi4Sn_group_121_000063,6.333333333333333,1.247219128924647
CrystalFormer-mp20,formula_Tm2AgCl10_group_65_000073_relaxed.cif,0.9999608,-1.6107627921896803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2AgCl10_group_65_000073_relaxed.cif,-1.8863767,Tm2AgCl10_group_65_000073,4.0,2.57203899958469
CrystalFormer-mp20,formula_Ti6SO5_group_2_000432_relaxed.cif,8.235127e-05,-2.3369257187840224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6SO5_group_2_000432_relaxed.cif,-2.3851132,Ti6SO5_group_2_000432,3.4166666666666665,0.7021791477646966
CrystalFormer-mp20,formula_USe8_group_139_000056_relaxed.cif,0.00012879819,-0.02342683888214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_USe8_group_139_000056_relaxed.cif,-0.9965061,USe8_group_139_000056,5.333333333333333,0.9428090415820634
CrystalFormer-mp20,formula_TiCoN_group_67_000006_relaxed.cif,-0.0010339096,-4.153114693316936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCoN_group_67_000006_relaxed.cif,-0.60315716,TiCoN_group_67_000006,4.0,1.632993161855452
CrystalFormer-mp20,formula_U2Ge_group_136_000134_relaxed.cif,0.00018260255,-1.18968100749682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Ge_group_136_000134_relaxed.cif,0.09909597,U2Ge_group_136_000134,4.0,0.0
CrystalFormer-mp20,formula_Ti2Si_group_136_000054_relaxed.cif,1.8227845e-05,-2.8320080720517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2Si_group_136_000054_relaxed.cif,-0.6327322,Ti2Si_group_136_000054,7.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Ti6FeNi5B4C_group_10_000079_relaxed.cif,-0.0013982132,-8.299403279489116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti6FeNi5B4C_group_10_000079_relaxed.cif,-0.3914631,Ti6FeNi5B4C_group_10_000079,4.0,2.700762419587999
CrystalFormer-mp20,formula_U2Sn_group_140_000175_relaxed.cif,0.0012221336,-9.075584520923032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Sn_group_140_000175_relaxed.cif,-0.04769337,U2Sn_group_140_000175,4.0,4.242640687119285
CrystalFormer-mp20,formula_U8Si2Pd_group_65_000139_relaxed.cif,0.001011882,-2.5056616877806634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U8Si2Pd_group_65_000139_relaxed.cif,0.33311868,U8Si2Pd_group_65_000139,4.363636363636363,1.8719327529067273
CrystalFormer-mp20,formula_U8CuSi3_group_97_000003_relaxed.cif,0.0011943541,-1.1706347782176962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U8CuSi3_group_97_000003_relaxed.cif,-0.11286791,U8CuSi3_group_97_000003,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_U2CoC_group_63_000563_relaxed.cif,0.0001527667,-1.159916114980053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2CoC_group_63_000563_relaxed.cif,-0.24654388,U2CoC_group_63_000563,5.0,1.0
CrystalFormer-mp20,formula_Tm6Ru_group_148_000080_relaxed.cif,4.3988228e-05,-0.7663325697893902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm6Ru_group_148_000080_relaxed.cif,-0.18330298,Tm6Ru_group_148_000080,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_TiAl3_group_123_000102_relaxed.cif,-0.00013004616,-2.796156673318149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAl3_group_123_000102_relaxed.cif,-0.29168707,TiAl3_group_123_000102,6.25,3.031088913245535
CrystalFormer-mp20,formula_U4AsS5_group_38_000224_relaxed.cif,-0.0004326254,-3.81904420798743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4AsS5_group_38_000224_relaxed.cif,-1.4966415,U4AsS5_group_38_000224,3.6,1.0198039027185568
CrystalFormer-mp20,formula_W(SeS)2_group_187_000028_relaxed.cif,0.0007778518,-10.907677045483222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_W(SeS)2_group_187_000028_relaxed.cif,-0.3747428,W(SeS)2_group_187_000028,6.8,0.7483314773547882
CrystalFormer-mp20,formula_U4Al5Ge_group_123_000420_relaxed.cif,0.0010900237,-2.11307135929351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4Al5Ge_group_123_000420_relaxed.cif,-0.2491502,U4Al5Ge_group_123_000420,6.4,3.954743986657038
CrystalFormer-mp20,formula_UC8_group_71_000069_relaxed.cif,0.0006695464,-12.32278266264936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UC8_group_71_000069_relaxed.cif,0.5727513,UC8_group_71_000069,1.7777777777777777,2.199887763691481
CrystalFormer-mp20,formula_Tm2U4Fe4Si3_group_65_000039_relaxed.cif,-0.00023853406,-1.059652697520577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2U4Fe4Si3_group_65_000039_relaxed.cif,-0.38816297,Tm2U4Fe4Si3_group_65_000039,5.076923076923077,2.555884265513254
CrystalFormer-mp20,formula_TiZnS2_group_122_000036_relaxed.cif,0.0047351196,-0.8718853484775552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiZnS2_group_122_000036_relaxed.cif,-1.403232,TiZnS2_group_122_000036,4.0,0.0
CrystalFormer-mp20,formula_TlWN2O3_group_46_000042_relaxed.cif,0.99654925,-0.4418299249987589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlWN2O3_group_46_000042_relaxed.cif,-0.56321573,TlWN2O3_group_46_000042,1.7142857142857142,1.0301575072754257
CrystalFormer-mp20,formula_TmSe4_group_141_000104_relaxed.cif,-0.00047739223,-0.8680556989317516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmSe4_group_141_000104_relaxed.cif,-0.819268,TmSe4_group_141_000104,1.6,1.2
CrystalFormer-mp20,formula_U2Si5_group_119_000014_relaxed.cif,0.0002926737,-3.579629741031823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Si5_group_119_000014_relaxed.cif,-0.1391879,U2Si5_group_119_000014,5.142857142857143,3.270149469217028
CrystalFormer-mp20,formula_TmO2_group_13_000015_relaxed.cif,0.002048444,-5.426682522033792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmO2_group_13_000015_relaxed.cif,-3.0719948,TmO2_group_13_000015,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_U6Cu2Ge3Pd_group_115_000049_relaxed.cif,0.0005279593,-1.3391193606860594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U6Cu2Ge3Pd_group_115_000049_relaxed.cif,-0.1573247,U6Cu2Ge3Pd_group_115_000049,4.5,2.8722813232690143
CrystalFormer-mp20,formula_Tm6Fe_group_148_000026_relaxed.cif,-0.0002899021,-0.3194527497394456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm6Fe_group_148_000026_relaxed.cif,-0.05746174,Tm6Fe_group_148_000026,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_Ti5SO6_group_2_000268_relaxed.cif,0.00095496327,-1.2287935681489942e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti5SO6_group_2_000268_relaxed.cif,-2.7776408,Ti5SO6_group_2_000268,3.3333333333333335,1.178511301977579
CrystalFormer-mp20,formula_TiNi15_group_166_000654_relaxed.cif,-0.00020253658,-3.2118838880432943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiNi15_group_166_000654_relaxed.cif,0.36896428,TiNi15_group_166_000654,7.625,2.1469455046647083
CrystalFormer-mp20,formula_UO4_group_139_000412_relaxed.cif,0.00050925463,-6.254024800618082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UO4_group_139_000412_relaxed.cif,-2.405271,UO4_group_139_000412,4.0,2.0
CrystalFormer-mp20,formula_U3Al3Co_group_189_000122_relaxed.cif,0.00013387576,-2.488292621110206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Al3Co_group_189_000122_relaxed.cif,-0.11084846,U3Al3Co_group_189_000122,3.4285714285714284,2.664965443739661
CrystalFormer-mp20,formula_V4Ag2W2O13_group_1_000093_relaxed.cif,0.9994285,-0.1872295760808213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V4Ag2W2O13_group_1_000093_relaxed.cif,-1.930979,V4Ag2W2O13_group_1_000093,2.2857142857142856,0.982846068597633
CrystalFormer-mp20,formula_UO8_group_139_000892_relaxed.cif,-0.0009100437,-11.965182795078524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UO8_group_139_000892_relaxed.cif,-1.3588698,UO8_group_139_000892,2.6666666666666665,4.714045207910317
CrystalFormer-mp20,formula_UP8_group_139_000382_relaxed.cif,0.0007574111,2.49681516797386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UP8_group_139_000382_relaxed.cif,-0.28432137,UP8_group_139_000382,3.5555555555555554,1.5713484026367723
CrystalFormer-mp20,formula_Tl2GaCuSe4_group_5_000147_relaxed.cif,0.99965966,-1.0216926724848685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl2GaCuSe4_group_5_000147_relaxed.cif,-0.13529712,Tl2GaCuSe4_group_5_000147,2.75,1.920286436967152
CrystalFormer-mp20,formula_Ti4Zn2CuSi_group_121_000036_relaxed.cif,-0.000981532,-4.330333285389709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4Zn2CuSi_group_121_000036_relaxed.cif,0.015859142,Ti4Zn2CuSi_group_121_000036,8.0,0.0
CrystalFormer-mp20,formula_U3Al3Si_group_189_000109_relaxed.cif,0.00020164624,-2.457298345721993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Al3Si_group_189_000109_relaxed.cif,-0.022741005,U3Al3Si_group_189_000109,6.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_UZnAs_group_109_000027_relaxed.cif,7.849187e-05,-2.028528243341018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UZnAs_group_109_000027_relaxed.cif,-0.12990977,UZnAs_group_109_000027,4.0,0.0
CrystalFormer-mp20,formula_Tl4Cu2Ag5O8_group_65_000086_relaxed.cif,-0.0010300204,-1.2929243907465198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl4Cu2Ag5O8_group_65_000086_relaxed.cif,-0.68365026,Tl4Cu2Ag5O8_group_65_000086,2.6315789473684212,1.2653489768601378
CrystalFormer-mp20,formula_Ti3Al2FeSi3_group_10_000077_relaxed.cif,0.00045284256,-3.874909038567037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Al2FeSi3_group_10_000077_relaxed.cif,-0.41772038,Ti3Al2FeSi3_group_10_000077,4.888888888888889,2.601044424604361
CrystalFormer-mp20,formula_U3Se(S2O)2_group_8_000255_relaxed.cif,0.00052236766,-0.0181661284868481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Se(S2O)2_group_8_000255_relaxed.cif,-2.1362996,U3Se(S2O)2_group_8_000255,2.3,0.7810249675906654
CrystalFormer-mp20,formula_Ti2Sb_group_140_000108_relaxed.cif,-0.00026179478,-0.4761050398407063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2Sb_group_140_000108_relaxed.cif,-0.46750274,Ti2Sb_group_140_000108,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_TiV(FeCo)4_group_47_000045_relaxed.cif,-0.0017390959,-3.719255172915594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiV(FeCo)4_group_47_000045_relaxed.cif,0.5606445,TiV(FeCo)4_group_47_000045,8.2,3.249615361854384
CrystalFormer-mp20,formula_Tm3Al3Ge2_group_189_000095_relaxed.cif,0.00088516995,-3.8116802813618977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm3Al3Ge2_group_189_000095_relaxed.cif,-0.25533473,Tm3Al3Ge2_group_189_000095,2.0,1.7320508075688772
CrystalFormer-mp20,formula_Tm(Fe2Si5)2_group_65_000051_relaxed.cif,-0.00015515834,-4.479137258941978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm(Fe2Si5)2_group_65_000051_relaxed.cif,-0.41640183,Tm(Fe2Si5)2_group_65_000051,4.4,1.0198039027185568
CrystalFormer-mp20,formula_V8O6F7_group_1_000292_relaxed.cif,1.0009041,-0.1777569747805637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V8O6F7_group_1_000292_relaxed.cif,-2.5844548,V8O6F7_group_1_000292,3.380952380952381,1.1328930717495542
CrystalFormer-mp20,formula_V_group_223_000029_relaxed.cif,-0.0010000393,7.12227185524557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V_group_223_000029_relaxed.cif,-0.021492854,V_group_223_000029,8.0,0.0
CrystalFormer-mp20,formula_UCo2Ni_group_51_000029_relaxed.cif,-0.00050150603,-4.828863025155387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UCo2Ni_group_51_000029_relaxed.cif,0.64630365,UCo2Ni_group_51_000029,3.0,0.7071067811865476
CrystalFormer-mp20,formula_U2Ge3_group_65_000111_relaxed.cif,0.00022546202,-0.0643777212805274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Ge3_group_65_000111_relaxed.cif,-0.10086588,U2Ge3_group_65_000111,4.4,0.7999999999999999
CrystalFormer-mp20,formula_TiFeF5_group_74_000218_relaxed.cif,0.0048338585,-0.5434166561290963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiFeF5_group_74_000218_relaxed.cif,-3.2530231,TiFeF5_group_74_000218,2.857142857142857,1.4568627181693672
CrystalFormer-mp20,formula_V(AgS)2_group_31_000095_relaxed.cif,-0.0014240071,-1.0310558975647706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V(AgS)2_group_31_000095_relaxed.cif,-0.6992104,V(AgS)2_group_31_000095,3.2,1.32664991614216
CrystalFormer-mp20,formula_V6FeGe_group_200_000019_relaxed.cif,-0.0019271374,-1.934198608194682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V6FeGe_group_200_000019_relaxed.cif,-0.24235235,V6FeGe_group_200_000019,4.5,4.330127018922194
CrystalFormer-mp20,formula_TmWO2_group_26_000018_relaxed.cif,0.00082809106,-0.7004774777914708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmWO2_group_26_000018_relaxed.cif,-2.001995,TmWO2_group_26_000018,4.5,1.118033988749895
CrystalFormer-mp20,formula_Ti4Ni3(SnSb2)2_group_10_000050_relaxed.cif,-9.3419105e-05,-3.359178052881668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti4Ni3(SnSb2)2_group_10_000050_relaxed.cif,-0.4406011,Ti4Ni3(SnSb2)2_group_10_000050,4.615384615384615,2.020603928702107
CrystalFormer-mp20,formula_V2ZnAg3(WO4)3_group_1_000359_relaxed.cif,0.99927294,-0.1137820857093162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V2ZnAg3(WO4)3_group_1_000359_relaxed.cif,-1.66138,V2ZnAg3(WO4)3_group_1_000359,2.2857142857142856,1.1187942975686411
CrystalFormer-mp20,formula_UTi(CO)2_group_166_000766_relaxed.cif,0.0014384687,-14.60194666239033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UTi(CO)2_group_166_000766_relaxed.cif,-1.8714577,UTi(CO)2_group_166_000766,5.0,1.4142135623730951
CrystalFormer-mp20,formula_V2Zn(GaCu)2_group_47_000032_relaxed.cif,0.00014678761,-4.67572193827472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V2Zn(GaCu)2_group_47_000032_relaxed.cif,0.15774715,V2Zn(GaCu)2_group_47_000032,5.142857142857143,1.6413036132965795
CrystalFormer-mp20,formula_TlZnTe2_group_122_000042_relaxed.cif,0.99611545,-0.8713745622763686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlZnTe2_group_122_000042_relaxed.cif,-0.21782264,TlZnTe2_group_122_000042,3.0,1.0
CrystalFormer-mp20,formula_TlBr3_group_221_000397_relaxed.cif,0.98799324,-3.817773948805842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlBr3_group_221_000397_relaxed.cif,-0.71000004,TlBr3_group_221_000397,12.0,0.0
CrystalFormer-mp20,formula_UAl4_group_139_000630_relaxed.cif,0.0006551407,-4.3342381018241865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAl4_group_139_000630_relaxed.cif,-0.084825344,UAl4_group_139_000630,5.6,1.2
CrystalFormer-mp20,formula_USi6_group_119_000003_relaxed.cif,-0.0007164739,-4.285425583509407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_USi6_group_119_000003_relaxed.cif,0.07862458,USi6_group_119_000003,6.285714285714286,2.6029810226126564
CrystalFormer-mp20,formula_U3Mn3Fe2Ge_group_189_000192_relaxed.cif,4.1007996e-05,-2.712423986465528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Mn3Fe2Ge_group_189_000192_relaxed.cif,-0.121387914,U3Mn3Fe2Ge_group_189_000192,6.0,1.8257418583505538
CrystalFormer-mp20,formula_U10SbTe25_group_115_000077_relaxed.cif,-0.00015895069,-1.7374527877547163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U10SbTe25_group_115_000077_relaxed.cif,-0.7478882,U10SbTe25_group_115_000077,2.388888888888889,0.8906233078822998
CrystalFormer-mp20,formula_UAlSi4_group_119_000054_relaxed.cif,0.0002779141,-0.2156754553783657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAlSi4_group_119_000054_relaxed.cif,0.13648787,UAlSi4_group_119_000054,4.666666666666667,1.49071198499986
CrystalFormer-mp20,formula_U4Ga12Rh_group_229_000057_relaxed.cif,-0.000116586685,1.185036765599878e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4Ga12Rh_group_229_000057_relaxed.cif,-0.298935,U4Ga12Rh_group_229_000057,7.764705882352941,5.185153146126827
CrystalFormer-mp20,formula_TmGa2_group_136_000076_relaxed.cif,-0.0009853393,-2.2520246748465635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmGa2_group_136_000076_relaxed.cif,0.22204536,TmGa2_group_136_000076,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_V6Si_group_200_000006_relaxed.cif,-0.00089436024,-7.263060182616706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V6Si_group_200_000006_relaxed.cif,-0.34752423,V6Si_group_200_000006,3.4285714285714284,3.499271061118826
CrystalFormer-mp20,formula_U2FeAsO4_group_107_000085_relaxed.cif,0.0018722974,-2.1394971652350585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2FeAsO4_group_107_000085_relaxed.cif,-2.4419444,U2FeAsO4_group_107_000085,2.625,1.1110243021644486
CrystalFormer-mp20,formula_U4Ge3Ir_group_15_000260_relaxed.cif,0.0010460056,-8.820123208432405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U4Ge3Ir_group_15_000260_relaxed.cif,-0.22655988,U4Ge3Ir_group_15_000260,2.75,1.299038105676658
CrystalFormer-mp20,formula_TiV3(CrS5)5_group_3_000012_relaxed.cif,-0.0006875284,-7.640696465234525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiV3(CrS5)5_group_3_000012_relaxed.cif,-0.9895743,TiV3(CrS5)5_group_3_000012,2.823529411764706,1.4444740185657263
CrystalFormer-mp20,formula_Ti2S3_group_31_000100_relaxed.cif,0.0013861805,-0.1877570247505618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2S3_group_31_000100_relaxed.cif,-1.7293389,Ti2S3_group_31_000100,4.0,1.0954451150103321
CrystalFormer-mp20,formula_Ti3AlCuO4_group_34_000007_relaxed.cif,0.00071953237,-3.988358762244381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3AlCuO4_group_34_000007_relaxed.cif,-2.2914186,Ti3AlCuO4_group_34_000007,2.6666666666666665,1.9436506316151
CrystalFormer-mp20,formula_Tm2Ti(FeSi)3_group_46_000015_relaxed.cif,-0.00027737767,-3.224156016386432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2Ti(FeSi)3_group_46_000015_relaxed.cif,-0.58105206,Tm2Ti(FeSi)3_group_46_000015,3.4444444444444446,0.6849348892187752
CrystalFormer-mp20,formula_V3(O4F)2_group_3_000022_relaxed.cif,1.0002098,-11.445075790348058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V3(O4F)2_group_3_000022_relaxed.cif,-1.9239694,V3(O4F)2_group_3_000022,2.1538461538461537,1.5112986695683461
CrystalFormer-mp20,formula_U3Rh_group_176_000031_relaxed.cif,-0.00045540184,-2.0425115127834723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U3Rh_group_176_000031_relaxed.cif,0.19071308,U3Rh_group_176_000031,3.0,0.0
CrystalFormer-mp20,formula_U5Bi2SbTe_group_115_000032_relaxed.cif,0.0006642416,-1.4739379541356978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U5Bi2SbTe_group_115_000032_relaxed.cif,-0.3136338,U5Bi2SbTe_group_115_000032,5.555555555555555,3.7745083892140068
CrystalFormer-mp20,formula_TmCuAs2_group_122_000081_relaxed.cif,-0.0001462996,-1.780538730198467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmCuAs2_group_122_000081_relaxed.cif,-0.6556176,TmCuAs2_group_122_000081,3.0,1.0
CrystalFormer-mp20,formula_VCo3_group_194_000565_relaxed.cif,-0.0019102804,-4.247976163496694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VCo3_group_194_000565_relaxed.cif,1.1023825,VCo3_group_194_000565,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Ti3Te2(SeS)2_group_164_000271_relaxed.cif,0.0010749474,-5.769316853626147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Te2(SeS)2_group_164_000271_relaxed.cif,-1.1938925,Ti3Te2(SeS)2_group_164_000271,4.0,1.4142135623730951
CrystalFormer-mp20,formula_TlIn5Ga_group_127_000055_relaxed.cif,-0.0011027232,5.922495857936047e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TlIn5Ga_group_127_000055_relaxed.cif,-0.008576989,TlIn5Ga_group_127_000055,5.714285714285714,4.462999814803802
CrystalFormer-mp20,formula_Tm2FeSi4_group_72_000000_relaxed.cif,0.0008549318,-2.837918874532068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm2FeSi4_group_72_000000_relaxed.cif,-0.4810504,Tm2FeSi4_group_72_000000,7.142857142857143,4.085814184592883
CrystalFormer-mp20,formula_TmAl3Fe4_group_204_000056_relaxed.cif,-0.000476975,-4.036378971132787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmAl3Fe4_group_204_000056_relaxed.cif,-0.24116632,TmAl3Fe4_group_204_000056,8.0,0.0
CrystalFormer-mp20,formula_V3Cu4(GeP2)3_group_146_000050_relaxed.cif,0.0006855689,-1.033863360224894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V3Cu4(GeP2)3_group_146_000050_relaxed.cif,-0.2582676,V3Cu4(GeP2)3_group_146_000050,4.5,0.6123724356957945
CrystalFormer-mp20,formula_VP2O9_group_5_000160_relaxed.cif,0.99913,-4.033251902801139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VP2O9_group_5_000160_relaxed.cif,-1.0323887,VP2O9_group_5_000160,1.5,0.8660254037844386
CrystalFormer-mp20,formula_V2OsW_group_225_001854_relaxed.cif,-0.00078789145,-1.6865367033989565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V2OsW_group_225_001854_relaxed.cif,-0.23606178,V2OsW_group_225_001854,8.0,0.0
CrystalFormer-mp20,formula_TiAlRuS4_group_74_000224_relaxed.cif,0.00039141998,-3.341651520862749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiAlRuS4_group_74_000224_relaxed.cif,-1.3019811,TiAlRuS4_group_74_000224,3.4285714285714284,0.4948716593053935
CrystalFormer-mp20,formula_TmMg3_group_139_000283_relaxed.cif,-0.0004453957,-1.0842152875882569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmMg3_group_139_000283_relaxed.cif,-0.023506299,TmMg3_group_139_000283,12.0,0.0
CrystalFormer-mp20,formula_TmZn2_group_136_000097_relaxed.cif,-0.00019078702,-2.100795902964668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmZn2_group_136_000097_relaxed.cif,0.112200856,TmZn2_group_136_000097,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_V6Ge_group_200_000011_relaxed.cif,-0.0008690767,-9.25309683081849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V6Ge_group_200_000011_relaxed.cif,-0.24730547,V6Ge_group_200_000011,2.5714285714285716,3.8491981672307087
CrystalFormer-mp20,formula_Ti3Al2Pt_group_190_000007_relaxed.cif,-0.0009202659,-5.253125465346929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Al2Pt_group_190_000007_relaxed.cif,-0.15883203,Ti3Al2Pt_group_190_000007,6.0,1.0
CrystalFormer-mp20,formula_TmSb2_group_64_000044_relaxed.cif,-0.0010520294,9.878246138881133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmSb2_group_64_000044_relaxed.cif,-0.84306824,TmSb2_group_64_000044,5.333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_TiNi2Sn_group_10_000048_relaxed.cif,0.00041903555,-2.0673422463637072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiNi2Sn_group_10_000048_relaxed.cif,-0.41220403,TiNi2Sn_group_10_000048,5.5,1.7320508075688772
CrystalFormer-mp20,formula_U(Fe2Si)2_group_119_000059_relaxed.cif,0.0005874261,-5.3435249913651655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U(Fe2Si)2_group_119_000059_relaxed.cif,0.09156275,U(Fe2Si)2_group_119_000059,5.142857142857143,3.270149469217028
CrystalFormer-mp20,formula_UAl5Si_group_119_000009_relaxed.cif,0.00055293366,-3.956155342962568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UAl5Si_group_119_000009_relaxed.cif,0.16583204,UAl5Si_group_119_000009,7.428571428571429,5.260557897006277
CrystalFormer-mp20,formula_Tm6Al6Ru_group_148_000248_relaxed.cif,-0.00019819662,-1.0613372152246587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tm6Al6Ru_group_148_000248_relaxed.cif,-0.44485694,Tm6Al6Ru_group_148_000248,4.153846153846154,1.9940740610485728
CrystalFormer-mp20,formula_UO6_group_166_000706_relaxed.cif,0.0032737665,-1.3466247533867095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UO6_group_166_000706_relaxed.cif,-1.3467363,UO6_group_166_000706,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_Ti3CuSi4_group_215_000001_relaxed.cif,-0.00016462803,-3.5396589605071864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3CuSi4_group_215_000001_relaxed.cif,-0.1892791,Ti3CuSi4_group_215_000001,6.0,0.0
CrystalFormer-mp20,formula_VO5_group_74_000152_relaxed.cif,0.9981066,-6.185773982083684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_VO5_group_74_000152_relaxed.cif,-1.2429721,VO5_group_74_000152,2.0,1.8257418583505538
CrystalFormer-mp20,formula_U2Fe2P_group_187_000153_relaxed.cif,0.0010536835,-3.4744599668675105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_U2Fe2P_group_187_000153_relaxed.cif,-0.46094337,U2Fe2P_group_187_000153,5.6,1.3564659966250536
CrystalFormer-mp20,formula_TmSe2_group_74_000099_relaxed.cif,-0.00041450933,-0.2305676182104005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmSe2_group_74_000099_relaxed.cif,-1.440443,TmSe2_group_74_000099,8.0,0.0
CrystalFormer-mp20,formula_UO10_group_164_000109_relaxed.cif,0.0020434894,-4.512958314647697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_UO10_group_164_000109_relaxed.cif,-0.8032644,UO10_group_164_000109,1.4545454545454546,1.4373989364401722
CrystalFormer-mp20,formula_Tl_group_164_000173_relaxed.cif,-0.00091600046,-0.3949428440625738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Tl_group_164_000173_relaxed.cif,0.08503021,Tl_group_164_000173,9.0,0.0
CrystalFormer-mp20,formula_V4CoNiSn2_group_47_000027_relaxed.cif,0.00020052865,-4.209539613125359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V4CoNiSn2_group_47_000027_relaxed.cif,-0.14181912,V4CoNiSn2_group_47_000027,2.5,2.29128784747792
CrystalFormer-mp20,formula_Ti2V3Co3O4_group_65_000146_relaxed.cif,-0.00075274706,1.712078619249473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2V3Co3O4_group_65_000146_relaxed.cif,-1.257871,Ti2V3Co3O4_group_65_000146,3.1666666666666665,1.2133516482134197
CrystalFormer-mp20,formula_V(OF)2_group_102_000008_relaxed.cif,0.9990834,-7.288556814202029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V(OF)2_group_102_000008_relaxed.cif,-2.0513396,V(OF)2_group_102_000008,1.2,0.4
CrystalFormer-mp20,formula_TmGa8_group_139_000111_relaxed.cif,-0.0005347803,-1.78556612480342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TmGa8_group_139_000111_relaxed.cif,-0.28143573,TmGa8_group_139_000111,5.777777777777778,0.9162456945817024
CrystalFormer-mp20,formula_TiCuO6_group_46_000010_relaxed.cif,-0.0005435869,-1.4772868886407635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_TiCuO6_group_46_000010_relaxed.cif,-1.348177,TiCuO6_group_46_000010,2.0,1.118033988749895
CrystalFormer-mp20,formula_Ti2V5Cr4CuSi24_group_3_000003_relaxed.cif,-0.00064640865,-1.3891276082541932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti2V5Cr4CuSi24_group_3_000003_relaxed.cif,-0.3661694,Ti2V5Cr4CuSi24_group_3_000003,6.055555555555555,2.120592742665813
CrystalFormer-mp20,formula_V2CuO3_group_146_000010_relaxed.cif,-0.0015989281,-0.099221518962551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_V2CuO3_group_146_000010_relaxed.cif,-1.7941383,V2CuO3_group_146_000010,3.0,0.0
CrystalFormer-mp20,formula_W2O_group_26_000012_relaxed.cif,-0.00078921765,-2.310073652751202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_W2O_group_26_000012_relaxed.cif,0.48986182,W2O_group_26_000012,4.0,1.632993161855452
CrystalFormer-mp20,formula_Ti3Si_group_176_000014_relaxed.cif,-0.0005702153,-2.250007646634181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3Si_group_176_000014_relaxed.cif,-0.43419933,Ti3Si_group_176_000014,12.0,0.0
CrystalFormer-mp20,formula_Ti3MnO4_group_31_000098_relaxed.cif,0.0009918548,-2.163997908078424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part1/formula_Ti3MnO4_group_31_000098_relaxed.cif,-2.4884133,Ti3MnO4_group_31_000098,3.5,0.8660254037844386
CrystalFormer-mp20,formula_CaZn2Cd_group_225_002247_relaxed.cif,-0.0016907305,8.764704667107392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaZn2Cd_group_225_002247_relaxed.cif,-0.23925969,CaZn2Cd_group_225_002247,8.0,0.0
CrystalFormer-mp20,formula_Ce2Y5U4FeCo(BC7)2_group_10_000086_relaxed.cif,-0.0002758503,-7.178681037354518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Y5U4FeCo(BC7)2_group_10_000086_relaxed.cif,-0.25113508,Ce2Y5U4FeCo(BC7)2_group_10_000086,3.1724137931034484,2.4078745172546334
CrystalFormer-mp20,formula_Cr2O3_group_131_000010_relaxed.cif,0.00076868385,-25.92348669226241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2O3_group_131_000010_relaxed.cif,-0.45020983,Cr2O3_group_131_000010,1.6,0.48989794855663565
CrystalFormer-mp20,formula_Cr2Fe(Cu2O5)2_group_65_000095_relaxed.cif,-0.00035974383,-12.708394437851275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2Fe(Cu2O5)2_group_65_000095_relaxed.cif,0.16004577,Cr2Fe(Cu2O5)2_group_65_000095,1.7647058823529411,1.0588235294117647
CrystalFormer-mp20,formula_CeGa11_group_191_000171_relaxed.cif,-0.0003157407,-2.542904967498569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGa11_group_191_000171_relaxed.cif,-0.1839625,CeGa11_group_191_000171,4.0,2.581988897471611
CrystalFormer-mp20,formula_Ce2O_group_11_000171_relaxed.cif,-0.0008202493,-6.83505754757011e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2O_group_11_000171_relaxed.cif,-2.0266385,Ce2O_group_11_000171,4.0,1.4142135623730951
CrystalFormer-mp20,formula_CrTc2Os_group_225_001155_relaxed.cif,-0.0012330636,-4.496816536635986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrTc2Os_group_225_001155_relaxed.cif,0.014294624,CrTc2Os_group_225_001155,8.0,0.0
CrystalFormer-mp20,formula_Cr2TcOs_group_225_000360_relaxed.cif,-0.0021082535,-3.292657018792569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2TcOs_group_225_000360_relaxed.cif,-0.022811338,Cr2TcOs_group_225_000360,8.0,0.0
CrystalFormer-mp20,formula_Ce5(Al2Si)2_group_44_000114_relaxed.cif,0.00054346025,-2.231823984088815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce5(Al2Si)2_group_44_000114_relaxed.cif,-0.42717546,Ce5(Al2Si)2_group_44_000114,3.6363636363636362,4.028821782938243
CrystalFormer-mp20,formula_CeGa7_group_44_000102_relaxed.cif,-0.0005398728,-0.8367725718798572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGa7_group_44_000102_relaxed.cif,-0.3541531,CeGa7_group_44_000102,2.75,2.331844763272204
CrystalFormer-mp20,formula_Co6W_group_160_000133_relaxed.cif,-0.0020733401,-0.6715660570797717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co6W_group_160_000133_relaxed.cif,0.022662297,Co6W_group_160_000133,10.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_Ce4CuGe2_group_121_000048_relaxed.cif,-0.0006798655,-1.4494784956809623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4CuGe2_group_121_000048_relaxed.cif,-0.49587673,Ce4CuGe2_group_121_000048,10.285714285714286,0.6998542122237651
CrystalFormer-mp20,formula_CsCl3_group_194_000490_relaxed.cif,1.0002931,-2.277233550429774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsCl3_group_194_000490_relaxed.cif,-0.42863202,CsCl3_group_194_000490,2.25,0.4330127018922193
CrystalFormer-mp20,formula_Cr2S_group_51_000033_relaxed.cif,-0.0007967688,-4.527567960858892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2S_group_51_000033_relaxed.cif,-0.31971174,Cr2S_group_51_000033,2.0,1.4142135623730951
CrystalFormer-mp20,formula_CeNdSmAl3ZnGa_group_38_000249_relaxed.cif,3.7591904e-05,-2.083154179369851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdSmAl3ZnGa_group_38_000249_relaxed.cif,-0.41519344,CeNdSmAl3ZnGa_group_38_000249,4.25,1.1989578808281798
CrystalFormer-mp20,formula_Co_group_62_000138_relaxed.cif,-0.0018475652,-5.645072674412292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co_group_62_000138_relaxed.cif,1.3002865,Co_group_62_000138,8.0,0.0
CrystalFormer-mp20,formula_Ce8Mg2U8In4Pd7_group_65_000182_relaxed.cif,-4.3388456e-05,-3.1458541402892126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce8Mg2U8In4Pd7_group_65_000182_relaxed.cif,-0.3205475,Ce8Mg2U8In4Pd7_group_65_000182,4.896551724137931,2.9518530426251997
CrystalFormer-mp20,formula_CoF5_group_74_000019_relaxed.cif,1.0016625,-2.175093975545985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoF5_group_74_000019_relaxed.cif,-1.3836792,CoF5_group_74_000019,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Ce2Ge3_group_43_000002_relaxed.cif,-0.0009501688,-1.366138354627289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Ge3_group_43_000002_relaxed.cif,-0.67757356,Ce2Ge3_group_43_000002,4.8,2.7129319932501077
CrystalFormer-mp20,formula_Co2SbTe9_group_38_000075_relaxed.cif,0.0014772043,-1.0875163955484952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co2SbTe9_group_38_000075_relaxed.cif,-0.40855646,Co2SbTe9_group_38_000075,3.25,1.6393596310755
CrystalFormer-mp20,formula_Ce2Sb3_group_193_000081_relaxed.cif,-0.0009251237,-0.2940699505119796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Sb3_group_193_000081_relaxed.cif,-1.0735942,Ce2Sb3_group_193_000081,4.8,0.9797958971132713
CrystalFormer-mp20,formula_CoNi20_group_166_000259_relaxed.cif,0.0007570386,-4.548924114482866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoNi20_group_166_000259_relaxed.cif,0.8404769,CoNi20_group_166_000259,4.666666666666667,1.7817416127494958
CrystalFormer-mp20,formula_CeZn8_group_191_000006_relaxed.cif,-0.001810722,-0.5172672410859643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeZn8_group_191_000006_relaxed.cif,-0.19416694,CeZn8_group_191_000006,5.333333333333333,6.128258770283412
CrystalFormer-mp20,formula_Cd_group_227_000044_relaxed.cif,-0.0023137443,-0.787524938042672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cd_group_227_000044_relaxed.cif,-0.043087885,Cd_group_227_000044,4.0,0.0
CrystalFormer-mp20,formula_Ce2Nd2SmGa10_group_44_000035_relaxed.cif,0.00026436523,-2.2938657456687634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Nd2SmGa10_group_44_000035_relaxed.cif,-0.5976224,Ce2Nd2SmGa10_group_44_000035,4.333333333333333,1.9888578520235065
CrystalFormer-mp20,formula_CaYScZnO5_group_7_000033_relaxed.cif,1.001213,-1.3277640652761695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaYScZnO5_group_7_000033_relaxed.cif,-3.2276914,CaYScZnO5_group_7_000033,2.5555555555555554,1.1653431646335017
CrystalFormer-mp20,formula_CsMnTe2_group_15_000064_relaxed.cif,0.0016328283,-1.2614269144068002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsMnTe2_group_15_000064_relaxed.cif,-0.662248,CsMnTe2_group_15_000064,2.5,2.0615528128088303
CrystalFormer-mp20,formula_Cs2Cu_group_70_000030_relaxed.cif,-0.0008574277,-0.1955874388626367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2Cu_group_70_000030_relaxed.cif,0.5026866,Cs2Cu_group_70_000030,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Ce3Y3Si5_group_38_000103_relaxed.cif,-6.22049e-05,-1.573832588830889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3Y3Si5_group_38_000103_relaxed.cif,-0.6667868,Ce3Y3Si5_group_38_000103,3.1818181818181817,2.1242402628268953
CrystalFormer-mp20,formula_CdCuF6_group_166_000687_relaxed.cif,-0.003946107,-6.857443473809815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdCuF6_group_166_000687_relaxed.cif,-1.4862894,CdCuF6_group_166_000687,3.0,3.774917217635375
CrystalFormer-mp20,formula_Ce7NdU2O11_group_8_000174_relaxed.cif,0.19757049,-2.489129013958224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce7NdU2O11_group_8_000174_relaxed.cif,-4.5419445,Ce7NdU2O11_group_8_000174,2.4285714285714284,0.5832118435198044
CrystalFormer-mp20,formula_CrS6_group_164_000021_relaxed.cif,0.0024108738,-11.450804014272585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrS6_group_164_000021_relaxed.cif,-0.4797637,CrS6_group_164_000021,5.142857142857143,1.355261854357877
CrystalFormer-mp20,formula_CrAsW_group_216_000325_relaxed.cif,-0.00032141432,-1.8644855983765136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrAsW_group_216_000325_relaxed.cif,0.50095546,CrAsW_group_216_000325,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Co3Mo_group_194_000715_relaxed.cif,-0.0019603483,-3.665022704333073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co3Mo_group_194_000715_relaxed.cif,1.31769,Co3Mo_group_194_000715,6.5,0.8660254037844386
CrystalFormer-mp20,formula_Ce2S_group_11_000030_relaxed.cif,-0.0012707934,-0.4725142314747396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2S_group_11_000030_relaxed.cif,-1.4293044,Ce2S_group_11_000030,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Cd3BiS3_group_186_000093_relaxed.cif,-0.0011746176,-3.222071936015035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cd3BiS3_group_186_000093_relaxed.cif,-0.54894525,Cd3BiS3_group_186_000093,1.8571428571428572,1.1248582677159729
CrystalFormer-mp20,formula_CeDyY4AlGaCu5_group_38_000145_relaxed.cif,0.00046188384,-3.458227611067386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeDyY4AlGaCu5_group_38_000145_relaxed.cif,-0.24101648,CeDyY4AlGaCu5_group_38_000145,4.076923076923077,2.8945981111118124
CrystalFormer-mp20,formula_Ce2Y3O4_group_71_000060_relaxed.cif,0.0007868111,-4.776657142355926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Y3O4_group_71_000060_relaxed.cif,-3.0543735,Ce2Y3O4_group_71_000060,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_CeSm2(SiAu2)2_group_25_000007_relaxed.cif,0.0012621358,-1.5603295452020578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSm2(SiAu2)2_group_25_000007_relaxed.cif,-0.7624688,CeSm2(SiAu2)2_group_25_000007,3.3333333333333335,2.449489742783178
CrystalFormer-mp20,formula_Cd2GeS4_group_82_000042_relaxed.cif,0.99966455,-0.2704688307417299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cd2GeS4_group_82_000042_relaxed.cif,-0.888623,Cd2GeS4_group_82_000042,2.2857142857142856,1.4846149779161808
CrystalFormer-mp20,formula_CoGe3_group_162_000012_relaxed.cif,-0.0014782026,-1.5548552472844213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoGe3_group_162_000012_relaxed.cif,-0.085207574,CoGe3_group_162_000012,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Ce2Nd2EuFe6Ge5_group_35_000001_relaxed.cif,-0.0007726066,-3.1009664407516264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Nd2EuFe6Ge5_group_35_000001_relaxed.cif,0.22929096,Ce2Nd2EuFe6Ge5_group_35_000001,3.6875,2.6390990413396764
CrystalFormer-mp20,formula_Ce(Ni2P)2_group_86_000011_relaxed.cif,-0.0011350438,-5.59749242436167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce(Ni2P)2_group_86_000011_relaxed.cif,0.5361469,Ce(Ni2P)2_group_86_000011,5.142857142857143,0.6388765649999398
CrystalFormer-mp20,formula_CeSb4_group_204_000061_relaxed.cif,-0.0013220273,-2.175581717028172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSb4_group_204_000061_relaxed.cif,-0.3010216,CeSb4_group_204_000061,3.2,2.4
CrystalFormer-mp20,formula_Ce2NdO4_group_71_000128_relaxed.cif,0.0016459748,-3.486606077562473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2NdO4_group_71_000128_relaxed.cif,-3.4726532,Ce2NdO4_group_71_000128,3.4285714285714284,0.9035079029052513
CrystalFormer-mp20,formula_Ce2Sm2Ga2Cu5_group_99_000005_relaxed.cif,-0.0005627647,-2.9664692586958976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Sm2Ga2Cu5_group_99_000005_relaxed.cif,-0.2498217,Ce2Sm2Ga2Cu5_group_99_000005,5.181818181818182,3.688265959109235
CrystalFormer-mp20,formula_CePSe_group_4_000007_relaxed.cif,0.00018618256,-8.459918591047808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CePSe_group_4_000007_relaxed.cif,-1.41913,CePSe_group_4_000007,3.3333333333333335,3.299831645537221
CrystalFormer-mp20,formula_Ce(Al3Ga2)2_group_44_000020_relaxed.cif,-0.0002293922,-2.147497882098381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce(Al3Ga2)2_group_44_000020_relaxed.cif,-0.2566691,Ce(Al3Ga2)2_group_44_000020,4.909090909090909,1.1642044068059725
CrystalFormer-mp20,formula_Ce18In2Si5_group_44_000073_relaxed.cif,-5.815178e-05,-1.6729389777733223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce18In2Si5_group_44_000073_relaxed.cif,-0.29606676,Ce18In2Si5_group_44_000073,3.04,1.370547335920945
CrystalFormer-mp20,formula_CrCuGe2_group_129_000222_relaxed.cif,0.0011662543,-0.8541937036927005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrCuGe2_group_129_000222_relaxed.cif,0.13486266,CrCuGe2_group_129_000222,9.0,2.1213203435596424
CrystalFormer-mp20,formula_Co6Mo_group_160_000112_relaxed.cif,-0.0021861866,-0.5466743589458332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co6Mo_group_160_000112_relaxed.cif,0.2984945,Co6Mo_group_160_000112,10.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_CeNdYAlZn3CuS_group_107_000080_relaxed.cif,-0.0005616173,-2.4508589347104084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdYAlZn3CuS_group_107_000080_relaxed.cif,-0.6972501,CeNdYAlZn3CuS_group_107_000080,4.555555555555555,1.4989708403591155
CrystalFormer-mp20,formula_CsMg2AlVWNO2_group_36_000092_relaxed.cif,-0.0007494278,-2.945916858898172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsMg2AlVWNO2_group_36_000092_relaxed.cif,-1.1278771,CsMg2AlVWNO2_group_36_000092,2.111111111111111,0.8748897637790901
CrystalFormer-mp20,formula_Ce2U3Sb5_group_115_000045_relaxed.cif,-8.4582716e-05,-1.76479394343314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U3Sb5_group_115_000045_relaxed.cif,-0.27361563,Ce2U3Sb5_group_115_000045,3.8,0.9797958971132713
CrystalFormer-mp20,formula_Ce2PrTh2Al2Ga4Cu_group_115_000072_relaxed.cif,-0.00017516315,-1.8821845530249457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2PrTh2Al2Ga4Cu_group_115_000072_relaxed.cif,-0.47348985,Ce2PrTh2Al2Ga4Cu_group_115_000072,6.5,2.217355782608345
CrystalFormer-mp20,formula_CeY5F8_group_1_000170_relaxed.cif,0.0015098713,-1.42120803844718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeY5F8_group_1_000170_relaxed.cif,-3.3904233,CeY5F8_group_1_000170,3.142857142857143,1.64130361329658
CrystalFormer-mp20,formula_CsIn8_group_71_000254_relaxed.cif,-0.0015850812,-0.6145310846106573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsIn8_group_71_000254_relaxed.cif,-0.037864685,CsIn8_group_71_000254,5.777777777777778,0.628539361054709
CrystalFormer-mp20,formula_CeAl2Ga5_group_44_000008_relaxed.cif,-2.539903e-05,-1.4601251087714624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeAl2Ga5_group_44_000008_relaxed.cif,-0.31707707,CeAl2Ga5_group_44_000008,5.5,1.8708286933869707
CrystalFormer-mp20,formula_CsCd3_group_194_000582_relaxed.cif,-0.0023557693,-1.1260761195451313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsCd3_group_194_000582_relaxed.cif,-0.10922837,CsCd3_group_194_000582,7.5,2.598076211353316
CrystalFormer-mp20,formula_Ce2UCoNiGe2Pt_group_115_000038_relaxed.cif,-0.00050218776,-1.0271794737200692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2UCoNiGe2Pt_group_115_000038_relaxed.cif,-0.671376,Ce2UCoNiGe2Pt_group_115_000038,6.0,3.4641016151377544
CrystalFormer-mp20,formula_CeCrCd(InCu2)2_group_160_000198_relaxed.cif,-0.002365578,-0.7250791927680749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeCrCd(InCu2)2_group_160_000198_relaxed.cif,-0.01501891,CeCrCd(InCu2)2_group_160_000198,7.111111111111111,2.1314806770278754
CrystalFormer-mp20,formula_CeSmSCl_group_12_000879_relaxed.cif,-0.00039260462,-1.122260110154622e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSmSCl_group_12_000879_relaxed.cif,-2.1075172,CeSmSCl_group_12_000879,5.5,0.5
CrystalFormer-mp20,formula_Ce8ThCdNO10_group_8_000075_relaxed.cif,0.00138589,-3.7313826576139255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce8ThCdNO10_group_8_000075_relaxed.cif,-3.438898,Ce8ThCdNO10_group_8_000075,2.0952380952380953,0.8109231602822096
CrystalFormer-mp20,formula_Ce5Pr2NiBi9_group_115_000051_relaxed.cif,-0.0010232367,-0.6566671965558106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce5Pr2NiBi9_group_115_000051_relaxed.cif,-0.6018979,Ce5Pr2NiBi9_group_115_000051,5.176470588235294,2.0069084834390565
CrystalFormer-mp20,formula_CaYHfMgO3_group_36_000082_relaxed.cif,-0.0006220341,-1.632243113898674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaYHfMgO3_group_36_000082_relaxed.cif,-2.606269,CaYHfMgO3_group_36_000082,2.7142857142857144,1.1605769149479945
CrystalFormer-mp20,formula_CoNi_group_131_000007_relaxed.cif,-0.00013423339,-4.891312194566704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoNi_group_131_000007_relaxed.cif,1.5118152,CoNi_group_131_000007,3.0,1.0
CrystalFormer-mp20,formula_CeCuSbSO_group_129_000085_relaxed.cif,-0.00045342743,-1.7155489513254158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeCuSbSO_group_129_000085_relaxed.cif,-2.0163689,CeCuSbSO_group_129_000085,5.2,1.469693845669907
CrystalFormer-mp20,formula_Ce11Al2Ga8Si_group_44_000129_relaxed.cif,0.000191167,-2.402595482586431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce11Al2Ga8Si_group_44_000129_relaxed.cif,-0.44585976,Ce11Al2Ga8Si_group_44_000129,3.227272727272727,1.9052992650122444
CrystalFormer-mp20,formula_CrS4_group_141_000005_relaxed.cif,0.004657358,-2.144825651546346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrS4_group_141_000005_relaxed.cif,-0.6356108,CrS4_group_141_000005,2.4,0.8
CrystalFormer-mp20,formula_CeH4O3_group_191_000165_relaxed.cif,0.9963497,-34.7127973884885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeH4O3_group_191_000165_relaxed.cif,-1.7448703,CeH4O3_group_191_000165,1.5,0.5
CrystalFormer-mp20,formula_CsMnCuTe5S2_group_113_000014_relaxed.cif,0.0012205653,-4.998242437530688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsMnCuTe5S2_group_113_000014_relaxed.cif,-0.66863394,CsMnCuTe5S2_group_113_000014,3.7,2.3259406699226015
CrystalFormer-mp20,formula_Ce4GaSi3Ir2_group_187_000179_relaxed.cif,0.00027466565,-6.905969811987479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4GaSi3Ir2_group_187_000179_relaxed.cif,-0.69464076,Ce4GaSi3Ir2_group_187_000179,3.2,2.5612496949731396
CrystalFormer-mp20,formula_Cs2PaTl_group_225_000589_relaxed.cif,-0.0005504377,-1.2048577465989017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2PaTl_group_225_000589_relaxed.cif,1.1294757,Cs2PaTl_group_225_000589,8.0,0.0
CrystalFormer-mp20,formula_Cs2CrAs_group_122_000062_relaxed.cif,-0.0017122924,-3.3933078763926767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2CrAs_group_122_000062_relaxed.cif,0.6684381,Cs2CrAs_group_122_000062,8.0,0.0
CrystalFormer-mp20,formula_CdAgGeTe4_group_82_000025_relaxed.cif,0.9948716,-0.1409428105734213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdAgGeTe4_group_82_000025_relaxed.cif,-0.29615006,CdAgGeTe4_group_82_000025,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_CrO6_group_15_000152_relaxed.cif,0.99777985,-0.2397738342161829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrO6_group_15_000152_relaxed.cif,-0.50358725,CrO6_group_15_000152,1.7142857142857142,1.749635530559413
CrystalFormer-mp20,formula_Cl2_group_36_000044_relaxed.cif,1.0008928,-9.66376050709543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cl2_group_36_000044_relaxed.cif,-0.1653537,Cl2_group_36_000044,2.0,0.0
CrystalFormer-mp20,formula_Ce2UO7_group_71_000192_relaxed.cif,0.002965618,-10.066675374326849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2UO7_group_71_000192_relaxed.cif,-2.8826005,Ce2UO7_group_71_000192,3.8,1.5362291495737217
CrystalFormer-mp20,formula_Co9Ni5_group_47_000011_relaxed.cif,-0.0004225038,-4.307836713885928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co9Ni5_group_47_000011_relaxed.cif,1.3629528,Co9Ni5_group_47_000011,4.142857142857143,1.6413036132965793
CrystalFormer-mp20,formula_CeS_group_36_000030_relaxed.cif,-0.001760643,-1.5440007299208165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeS_group_36_000030_relaxed.cif,-2.2034745,CeS_group_36_000030,6.0,0.0
CrystalFormer-mp20,formula_CeS4_group_63_000135_relaxed.cif,0.9985473,-0.5049333286366093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeS4_group_63_000135_relaxed.cif,-1.3956072,CeS4_group_63_000135,2.4,2.8000000000000003
CrystalFormer-mp20,formula_Cs4Nb3CuTe4_group_215_000014_relaxed.cif,0.9944235,-1.131366745816288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs4Nb3CuTe4_group_215_000014_relaxed.cif,0.7044436,Cs4Nb3CuTe4_group_215_000014,3.0,1.4142135623730951
CrystalFormer-mp20,formula_Cs(CdSe)4_group_71_000274_relaxed.cif,0.99553394,-0.7265165013362903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs(CdSe)4_group_71_000274_relaxed.cif,-0.5993415,Cs(CdSe)4_group_71_000274,4.0,0.0
CrystalFormer-mp20,formula_Ce_group_63_000223_relaxed.cif,-0.0012197271,-0.8735062669331863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce_group_63_000223_relaxed.cif,0.45059928,Ce_group_63_000223,2.0,0.0
CrystalFormer-mp20,formula_Ce4RhS4_group_42_000018_relaxed.cif,-0.00055941567,-1.1553249360528035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4RhS4_group_42_000018_relaxed.cif,-1.6762465,Ce4RhS4_group_42_000018,2.6666666666666665,1.4907119849998596
CrystalFormer-mp20,formula_Ce5Al2Ga8Si_group_44_000043_relaxed.cif,0.00015584007,-1.8779864252144027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce5Al2Ga8Si_group_44_000043_relaxed.cif,-0.5358689,Ce5Al2Ga8Si_group_44_000043,5.5,2.5495097567963922
CrystalFormer-mp20,formula_Ce2SmGa10_group_44_000124_relaxed.cif,0.00039807707,-0.0012858458118605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2SmGa10_group_44_000124_relaxed.cif,-0.51227915,Ce2SmGa10_group_44_000124,4.153846153846154,1.6569737868106165
CrystalFormer-mp20,formula_CrCuO3_group_129_000188_relaxed.cif,-0.0017455369,-3.2592747559088493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrCuO3_group_129_000188_relaxed.cif,-1.4419093,CrCuO3_group_129_000188,4.0,1.2649110640673518
CrystalFormer-mp20,formula_Ce2Nd3Sm2ErS16_group_99_000036_relaxed.cif,0.0030751713,-3.37553159707365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Nd3Sm2ErS16_group_99_000036_relaxed.cif,-1.9931695,Ce2Nd3Sm2ErS16_group_99_000036,2.7916666666666665,1.6827350421923892
CrystalFormer-mp20,formula_CrGaSe6_group_148_000037_relaxed.cif,0.003546577,-0.954373257923267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrGaSe6_group_148_000037_relaxed.cif,-0.5308764,CrGaSe6_group_148_000037,3.0,1.7320508075688772
CrystalFormer-mp20,formula_CsCuTeO2_group_2_000178_relaxed.cif,0.9990227,-1.866194636620791e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsCuTeO2_group_2_000178_relaxed.cif,-1.2439177,CsCuTeO2_group_2_000178,2.6,1.3564659966250538
CrystalFormer-mp20,formula_CrSe2_group_12_000847_relaxed.cif,0.0013777167,-0.0702506260588302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrSe2_group_12_000847_relaxed.cif,-0.9085603,CrSe2_group_12_000847,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_CrO4_group_15_000286_relaxed.cif,1.0018885,-1.8789147544929388e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrO4_group_15_000286_relaxed.cif,-1.0220677,CrO4_group_15_000286,2.0,2.0
CrystalFormer-mp20,formula_CaWO7_group_2_000003_relaxed.cif,0.9973544,-1.156345837112976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaWO7_group_2_000003_relaxed.cif,-1.5273826,CaWO7_group_2_000003,1.6666666666666667,1.1055415967851332
CrystalFormer-mp20,formula_Ce(Ga2Si)2_group_119_000025_relaxed.cif,0.0003875196,-6.286710154898612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce(Ga2Si)2_group_119_000025_relaxed.cif,-0.19439542,Ce(Ga2Si)2_group_119_000025,3.4285714285714284,2.498979383505129
CrystalFormer-mp20,formula_CrCuSe2_group_122_000012_relaxed.cif,0.0028055497,-6.130180740857888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrCuSe2_group_122_000012_relaxed.cif,-0.07878388,CrCuSe2_group_122_000012,4.0,0.0
CrystalFormer-mp20,formula_Ce2Th3Cu_group_193_000111_relaxed.cif,0.00077743083,-1.938629010035504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Th3Cu_group_193_000111_relaxed.cif,-0.0031121224,Ce2Th3Cu_group_193_000111,4.0,2.0
CrystalFormer-mp20,formula_CaVO4_group_2_000035_relaxed.cif,0.99826276,-0.9860768937254528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaVO4_group_2_000035_relaxed.cif,-2.3659267,CaVO4_group_2_000035,2.1666666666666665,1.9075871903766
CrystalFormer-mp20,formula_CeY5AlGaCu7_group_38_000310_relaxed.cif,0.00085805357,-3.195171922866024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeY5AlGaCu7_group_38_000310_relaxed.cif,-0.31519598,CeY5AlGaCu7_group_38_000310,5.0,2.699206232527312
CrystalFormer-mp20,formula_Co3Ge_group_189_000217_relaxed.cif,-0.00030735508,-3.444910658180333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co3Ge_group_189_000217_relaxed.cif,0.635026,Co3Ge_group_189_000217,8.0,0.0
CrystalFormer-mp20,formula_CeSi2_group_74_000048_relaxed.cif,-9.1701746e-05,-3.0924309384426687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSi2_group_74_000048_relaxed.cif,-0.59168947,CeSi2_group_74_000048,4.0,0.0
CrystalFormer-mp20,formula_Ce10Nd4U4AlIn2Ge_group_42_000031_relaxed.cif,-0.00043566898,-0.3960900277090403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce10Nd4U4AlIn2Ge_group_42_000031_relaxed.cif,-0.090607055,Ce10Nd4U4AlIn2Ge_group_42_000031,3.1818181818181817,1.5850541612875175
CrystalFormer-mp20,formula_Ce4CuSi2_group_187_000171_relaxed.cif,-3.9570034e-05,-6.418020630074698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4CuSi2_group_187_000171_relaxed.cif,-0.09115029,Ce4CuSi2_group_187_000171,4.571428571428571,1.2936264483053455
CrystalFormer-mp20,formula_Ce2Sb_group_140_000033_relaxed.cif,0.0003403388,7.659344766790571e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Sb_group_140_000033_relaxed.cif,-0.7622471,Ce2Sb_group_140_000033,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_CeZnGa8_group_191_000037_relaxed.cif,-0.0004365109,-3.320748232059763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeZnGa8_group_191_000037_relaxed.cif,-0.16179763,CeZnGa8_group_191_000037,5.0,2.4083189157584592
CrystalFormer-mp20,formula_Cr2FeC_group_11_000038_relaxed.cif,0.00078294054,-3.878246314220405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2FeC_group_11_000038_relaxed.cif,0.3084892,Cr2FeC_group_11_000038,2.5,0.8660254037844386
CrystalFormer-mp20,formula_CeY9SO10_group_8_000055_relaxed.cif,-0.00036002323,-3.179596270779555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeY9SO10_group_8_000055_relaxed.cif,-2.76145,CeY9SO10_group_8_000055,3.5238095238095237,1.990909043844464
CrystalFormer-mp20,formula_CeSi6_group_119_000015_relaxed.cif,4.6379864e-06,-1.5152227072151714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSi6_group_119_000015_relaxed.cif,-0.081161276,CeSi6_group_119_000015,4.571428571428571,1.2936264483053455
CrystalFormer-mp20,formula_Ce2FeSi4_group_72_000045_relaxed.cif,0.00071179867,-2.3288648046971726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2FeSi4_group_72_000045_relaxed.cif,-0.68933094,Ce2FeSi4_group_72_000045,4.857142857142857,3.943478211954932
CrystalFormer-mp20,formula_Ce7U2Ga3(SiPt)2_group_44_000037_relaxed.cif,0.00022946298,-3.643596517631084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce7U2Ga3(SiPt)2_group_44_000037_relaxed.cif,-0.54517967,Ce7U2Ga3(SiPt)2_group_44_000037,2.875,1.0532687216470449
CrystalFormer-mp20,formula_Ce4NpTe4S5_group_44_000134_relaxed.cif,0.99864817,-3.1580182587125347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4NpTe4S5_group_44_000134_relaxed.cif,-1.5046378,Ce4NpTe4S5_group_44_000134,2.142857142857143,1.3014905113063286
CrystalFormer-mp20,formula_CrCuO4_group_46_000019_relaxed.cif,-0.0002117157,-5.51907394064597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrCuO4_group_46_000019_relaxed.cif,-1.2267119,CrCuO4_group_46_000019,4.0,1.4142135623730951
CrystalFormer-mp20,formula_CrP4Ru_group_82_000096_relaxed.cif,0.0007619597,-7.137971889852248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrP4Ru_group_82_000096_relaxed.cif,-0.06352975,CrP4Ru_group_82_000096,6.0,1.4142135623730951
CrystalFormer-mp20,formula_Ce2YErMnCu2As5_group_107_000081_relaxed.cif,0.0008350983,-3.301464176912112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2YErMnCu2As5_group_107_000081_relaxed.cif,-0.6690748,Ce2YErMnCu2As5_group_107_000081,4.083333333333333,2.396467307424734
CrystalFormer-mp20,formula_CeCuSb_group_129_000131_relaxed.cif,-0.00025912374,-2.1653516256135976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeCuSb_group_129_000131_relaxed.cif,-0.5643507,CeCuSb_group_129_000131,6.666666666666667,1.8856180831641267
CrystalFormer-mp20,formula_Ce2USe3_group_11_000174_relaxed.cif,0.003694214,-0.3782731797087597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2USe3_group_11_000174_relaxed.cif,-1.7833565,Ce2USe3_group_11_000174,4.166666666666667,1.3437096247164249
CrystalFormer-mp20,formula_CeFeSiS4_group_74_000198_relaxed.cif,-0.00056439266,-8.899271758339014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeFeSiS4_group_74_000198_relaxed.cif,-1.3777977,CeFeSiS4_group_74_000198,3.4285714285714284,2.0603150145508513
CrystalFormer-mp20,formula_CsIn4_group_66_000005_relaxed.cif,0.0003202036,-0.3293306116859689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsIn4_group_66_000005_relaxed.cif,-0.086785994,CsIn4_group_66_000005,4.0,2.0
CrystalFormer-mp20,formula_CrFe4SiOsO4_group_216_000199_relaxed.cif,0.9989537,-3.162660316857657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrFe4SiOsO4_group_216_000199_relaxed.cif,0.21597701,CrFe4SiOsO4_group_216_000199,2.1818181818181817,1.192261549873091
CrystalFormer-mp20,formula_CeSe_group_12_000355_relaxed.cif,0.014229745,-0.5218807302862367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSe_group_12_000355_relaxed.cif,-1.9029366,CeSe_group_12_000355,3.0,0.0
CrystalFormer-mp20,formula_Ce9NdAlGa2Si4NiPdS_group_25_000072_relaxed.cif,0.00015329197,-4.4186283716066015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce9NdAlGa2Si4NiPdS_group_25_000072_relaxed.cif,-0.72538257,Ce9NdAlGa2Si4NiPdS_group_25_000072,2.55,1.2835497652993437
CrystalFormer-mp20,formula_CeW4N2O3_group_26_000038_relaxed.cif,-0.0004788153,-0.6411762884702105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeW4N2O3_group_26_000038_relaxed.cif,-0.27045304,CeW4N2O3_group_26_000038,2.2,0.9797958971132711
CrystalFormer-mp20,formula_Ce2HPt5_group_127_000090_relaxed.cif,-0.00090038776,-16.389382709406703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2HPt5_group_127_000090_relaxed.cif,-0.89838505,Ce2HPt5_group_127_000090,4.0,3.8078865529319543
CrystalFormer-mp20,formula_Ce3Ir_group_176_000004_relaxed.cif,-0.00093857944,-0.8397885639013991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3Ir_group_176_000004_relaxed.cif,-0.3911103,Ce3Ir_group_176_000004,7.5,0.8660254037844386
CrystalFormer-mp20,formula_Ce2Sm2Al15_group_65_000082_relaxed.cif,0.00031852722,-4.365434664136873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Sm2Al15_group_65_000082_relaxed.cif,-0.14839566,Ce2Sm2Al15_group_65_000082,3.1578947368421053,2.4551376399348634
CrystalFormer-mp20,formula_CeUSi5_group_119_000066_relaxed.cif,0.00047951937,-4.677220676559391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeUSi5_group_119_000066_relaxed.cif,-0.33365458,CeUSi5_group_119_000066,5.714285714285714,2.913725436338734
CrystalFormer-mp20,formula_Ce18Ga3Si7_group_44_000141_relaxed.cif,0.00020341203,-2.9184225876288394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce18Ga3Si7_group_44_000141_relaxed.cif,-0.4870496,Ce18Ga3Si7_group_44_000141,3.814814814814815,2.108835680812853
CrystalFormer-mp20,formula_Cr2P4S_group_15_000099_relaxed.cif,0.0012131706,-1.0888564063229866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2P4S_group_15_000099_relaxed.cif,0.22967124,Cr2P4S_group_15_000099,4.0,0.9258200997725514
CrystalFormer-mp20,formula_Ce4Fe(Ni2Ge3)2_group_115_000009_relaxed.cif,-0.0006148517,-2.0980804533181128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4Fe(Ni2Ge3)2_group_115_000009_relaxed.cif,-0.6623962,Ce4Fe(Ni2Ge3)2_group_115_000009,4.8,3.745219174716837
CrystalFormer-mp20,formula_Cr3Mo_group_187_000130_relaxed.cif,-0.0013013631,-4.174936493699774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr3Mo_group_187_000130_relaxed.cif,0.2258214,Cr3Mo_group_187_000130,5.0,1.7320508075688772
CrystalFormer-mp20,formula_Cd3BiSe3I8_group_8_000185_relaxed.cif,0.99948823,-0.4920410805862432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cd3BiSe3I8_group_8_000185_relaxed.cif,-0.59962976,Cd3BiSe3I8_group_8_000185,1.7333333333333334,0.8537498983243798
CrystalFormer-mp20,formula_CeNdSmCuO5_group_99_000034_relaxed.cif,-0.0007799044,-5.631949033915392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdSmCuO5_group_99_000034_relaxed.cif,-2.892903,CeNdSmCuO5_group_99_000034,3.5555555555555554,1.8324913891634047
CrystalFormer-mp20,formula_CdInSe2_group_122_000067_relaxed.cif,1.000123,-3.750154965448633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdInSe2_group_122_000067_relaxed.cif,-0.36702824,CdInSe2_group_122_000067,4.0,0.0
CrystalFormer-mp20,formula_CrCd4InBi6SO8_group_36_000099_relaxed.cif,-0.00013702363,-3.433726206666355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrCd4InBi6SO8_group_36_000099_relaxed.cif,-0.9453888,CrCd4InBi6SO8_group_36_000099,2.0,0.816496580927726
CrystalFormer-mp20,formula_CeSb3_group_129_000050_relaxed.cif,-0.00095970184,-1.6950249224624026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSb3_group_129_000050_relaxed.cif,-0.6592283,CeSb3_group_129_000050,4.0,0.0
CrystalFormer-mp20,formula_CeNdCuS_group_107_000052_relaxed.cif,-0.00024820492,-1.4767390957342106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdCuS_group_107_000052_relaxed.cif,-1.1363412,CeNdCuS_group_107_000052,5.25,2.5860201081971503
CrystalFormer-mp20,formula_Cr4Cd4CuO11_group_65_000176_relaxed.cif,-0.0019366369,-5.142659187276728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr4Cd4CuO11_group_65_000176_relaxed.cif,-0.78581977,Cr4Cd4CuO11_group_65_000176,1.9,0.8306623862918074
CrystalFormer-mp20,formula_Ce6AlFeI6_group_148_000097_relaxed.cif,0.0003677085,-9.32150332651609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce6AlFeI6_group_148_000097_relaxed.cif,-0.9315233,Ce6AlFeI6_group_148_000097,3.857142857142857,2.4743582965269675
CrystalFormer-mp20,formula_CeGa4_group_86_000008_relaxed.cif,-7.992238e-05,-2.157403067462809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGa4_group_86_000008_relaxed.cif,-0.39246762,CeGa4_group_86_000008,4.8,0.39999999999999997
CrystalFormer-mp20,formula_Ce2U4Ti2CuSn2Pd_group_115_000073_relaxed.cif,-0.00058259815,-2.3507875259695155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U4Ti2CuSn2Pd_group_115_000073_relaxed.cif,-0.22602065,Ce2U4Ti2CuSn2Pd_group_115_000073,4.333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_CrO5_group_46_000000_relaxed.cif,0.99798703,-8.007637612157843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrO5_group_46_000000_relaxed.cif,-1.0359359,CrO5_group_46_000000,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Ce12U3Fe2Re2(Ge5Os)2_group_35_000008_relaxed.cif,-0.00018781796,-1.176886279298598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce12U3Fe2Re2(Ge5Os)2_group_35_000008_relaxed.cif,-0.487409,Ce12U3Fe2Re2(Ge5Os)2_group_35_000008,3.903225806451613,2.3328625460341352
CrystalFormer-mp20,formula_CeSm3Gd2(SO)4_group_99_000033_relaxed.cif,-0.0016395077,-3.780098934751106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSm3Gd2(SO)4_group_99_000033_relaxed.cif,-2.3714256,CeSm3Gd2(SO)4_group_99_000033,4.285714285714286,3.325841921949376
CrystalFormer-mp20,formula_Ce4Ni5Sn3_group_187_000082_relaxed.cif,8.447468e-05,-2.1587607939084763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4Ni5Sn3_group_187_000082_relaxed.cif,-0.363,Ce4Ni5Sn3_group_187_000082,2.8333333333333335,1.51840559652405
CrystalFormer-mp20,formula_Ce2U4SiB2_group_71_000089_relaxed.cif,0.00026074797,-2.262088273516166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U4SiB2_group_71_000089_relaxed.cif,-0.19074848,Ce2U4SiB2_group_71_000089,4.222222222222222,1.4740554623801776
CrystalFormer-mp20,formula_Ce2YBi3O4_group_11_000097_relaxed.cif,0.0009600371,-0.6774537940154521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2YBi3O4_group_11_000097_relaxed.cif,-2.4442399,Ce2YBi3O4_group_11_000097,4.2,2.6
CrystalFormer-mp20,formula_CoF_group_15_000135_relaxed.cif,0.00076472014,-3.325186163188145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoF_group_15_000135_relaxed.cif,-1.2703178,CoF_group_15_000135,3.0,0.7071067811865476
CrystalFormer-mp20,formula_CrO2_group_14_000220_relaxed.cif,0.027807511,-0.9357281830849328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrO2_group_14_000220_relaxed.cif,-1.8385253,CrO2_group_14_000220,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Cr6Ru_group_148_000042_relaxed.cif,0.00263796,-1.7393599622910922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr6Ru_group_148_000042_relaxed.cif,0.15551144,Cr6Ru_group_148_000042,5.142857142857143,0.3499271061118826
CrystalFormer-mp20,formula_Cr2RuS6_group_163_000010_relaxed.cif,-0.0008591041,-3.040485798105882e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2RuS6_group_163_000010_relaxed.cif,-0.95450675,Cr2RuS6_group_163_000010,4.0,1.4142135623730951
CrystalFormer-mp20,formula_CrMoWS7_group_186_000141_relaxed.cif,0.0009271428,-10.013389424307192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrMoWS7_group_186_000141_relaxed.cif,-0.7345345,CrMoWS7_group_186_000141,2.1,1.57797338380595
CrystalFormer-mp20,formula_CeNdWO2_group_11_000094_relaxed.cif,-0.0008129366,-3.123633347742479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdWO2_group_11_000094_relaxed.cif,-2.0298595,CeNdWO2_group_11_000094,4.0,1.0954451150103321
CrystalFormer-mp20,formula_Ce4SmO6_group_71_000056_relaxed.cif,0.9976449,-7.573154356143358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4SmO6_group_71_000056_relaxed.cif,-3.348678,Ce4SmO6_group_71_000056,3.272727272727273,1.5427784316797402
CrystalFormer-mp20,formula_CeO2_group_71_000018_relaxed.cif,0.0004149936,-3.9736059955216776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeO2_group_71_000018_relaxed.cif,-3.1981804,CeO2_group_71_000018,3.5555555555555554,1.4229164972072996
CrystalFormer-mp20,formula_Ce2Eu2CuSi2_group_187_000041_relaxed.cif,0.00012106821,-3.500142139106446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Eu2CuSi2_group_187_000041_relaxed.cif,-0.40704387,Ce2Eu2CuSi2_group_187_000041,2.857142857142857,1.5518257844571735
CrystalFormer-mp20,formula_CsInI2_group_8_000048_relaxed.cif,0.9971762,-0.2945482123993019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsInI2_group_8_000048_relaxed.cif,-1.2891626,CsInI2_group_8_000048,2.75,1.479019945774904
CrystalFormer-mp20,formula_CrCu3(Sb2O5)2_group_5_000083_relaxed.cif,0.999951,-1.7283789854572709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrCu3(Sb2O5)2_group_5_000083_relaxed.cif,-1.4636341,CrCu3(Sb2O5)2_group_5_000083,2.6666666666666665,1.4142135623730951
CrystalFormer-mp20,formula_CeY2(SiO)2_group_71_000093_relaxed.cif,0.00090171024,-7.039891637993644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeY2(SiO)2_group_71_000093_relaxed.cif,-2.0254195,CeY2(SiO)2_group_71_000093,4.0,1.1952286093343936
CrystalFormer-mp20,formula_CeBi2Au2O11_group_8_000179_relaxed.cif,0.9975008,-7.4925890018654355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeBi2Au2O11_group_8_000179_relaxed.cif,-1.3422787,CeBi2Au2O11_group_8_000179,2.5,1.620185174601965
CrystalFormer-mp20,formula_CeGe_group_65_000005_relaxed.cif,7.607788e-05,-1.6274088518291745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGe_group_65_000005_relaxed.cif,-0.31236783,CeGe_group_65_000005,3.5,2.5
CrystalFormer-mp20,formula_Co3Ni_group_47_000014_relaxed.cif,-0.0011257008,-5.513085814677819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co3Ni_group_47_000014_relaxed.cif,1.2665031,Co3Ni_group_47_000014,8.0,0.0
CrystalFormer-mp20,formula_Ce3Ga8_group_44_000070_relaxed.cif,-0.00012256578,-2.505984103697316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3Ga8_group_44_000070_relaxed.cif,-0.53567135,Ce3Ga8_group_44_000070,3.8636363636363638,3.26545910102942
CrystalFormer-mp20,formula_CePrNd2Sm2Cr2S9_group_99_000022_relaxed.cif,-0.00033532083,-2.606486206998808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CePrNd2Sm2Cr2S9_group_99_000022_relaxed.cif,-1.9222949,CePrNd2Sm2Cr2S9_group_99_000022,2.7058823529411766,2.1078203373139903
CrystalFormer-mp20,formula_CoSi8W_group_82_000087_relaxed.cif,-0.00077345595,-2.339771448742584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoSi8W_group_82_000087_relaxed.cif,0.06899981,CoSi8W_group_82_000087,6.0,1.6733200530681511
CrystalFormer-mp20,formula_Cr2GaRu_group_225_002944_relaxed.cif,-0.0010795966,-3.4082556801787853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2GaRu_group_225_002944_relaxed.cif,0.12722749,Cr2GaRu_group_225_002944,8.0,0.0
CrystalFormer-mp20,formula_Ce8UAlGa11Si2_group_44_000078_relaxed.cif,-0.00015020743,-3.032357728354635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce8UAlGa11Si2_group_44_000078_relaxed.cif,-0.47058457,Ce8UAlGa11Si2_group_44_000078,4.478260869565218,2.5685313891725094
CrystalFormer-mp20,formula_CsMnCl4_group_74_000118_relaxed.cif,0.99935484,-1.2677979289284391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsMnCl4_group_74_000118_relaxed.cif,-1.7168303,CsMnCl4_group_74_000118,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_Ce2U5Cu2Si5_group_115_000025_relaxed.cif,0.0004575923,-3.06994866895792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U5Cu2Si5_group_115_000025_relaxed.cif,-0.35328877,Ce2U5Cu2Si5_group_115_000025,5.428571428571429,3.0639443699324596
CrystalFormer-mp20,formula_Cd2SbS2_group_31_000062_relaxed.cif,-0.0011851527,-0.5625310312362091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cd2SbS2_group_31_000062_relaxed.cif,-0.40262175,Cd2SbS2_group_31_000062,2.4,0.8
CrystalFormer-mp20,formula_Ce2S3_group_11_000205_relaxed.cif,0.9985368,-2.762486831781404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2S3_group_11_000205_relaxed.cif,-2.378418,Ce2S3_group_11_000205,3.6,0.48989794855663565
CrystalFormer-mp20,formula_Ce9(AlGa4)2_group_44_000113_relaxed.cif,0.00026411563,-1.648806309750804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce9(AlGa4)2_group_44_000113_relaxed.cif,-0.4082896,Ce9(AlGa4)2_group_44_000113,4.0,2.449489742783178
CrystalFormer-mp20,formula_CaZn3Cd(S3Cl)2_group_6_000054_relaxed.cif,0.99885225,-3.146925194246656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaZn3Cd(S3Cl)2_group_6_000054_relaxed.cif,-1.0948185,CaZn3Cd(S3Cl)2_group_6_000054,2.0,1.2403473458920846
CrystalFormer-mp20,formula_Ce8Zn4NiBi23_group_115_000070_relaxed.cif,-0.0016912222,-3.4265439002051177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce8Zn4NiBi23_group_115_000070_relaxed.cif,-0.48135433,Ce8Zn4NiBi23_group_115_000070,2.375,1.5155444566227676
CrystalFormer-mp20,formula_CeAlSi_group_26_000002_relaxed.cif,0.0002461262,-1.540881879105109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeAlSi_group_26_000002_relaxed.cif,-0.6080189,CeAlSi_group_26_000002,6.0,4.242640687119285
CrystalFormer-mp20,formula_Ce2Pr2Nd3SiGe7Os_group_38_000313_relaxed.cif,0.00014260411,-5.552639352565902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Pr2Nd3SiGe7Os_group_38_000313_relaxed.cif,-0.55135465,Ce2Pr2Nd3SiGe7Os_group_38_000313,3.1333333333333333,1.3597385369580761
CrystalFormer-mp20,formula_Cs2RbSb_group_225_001078_relaxed.cif,0.9979061,-0.4717253404468191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2RbSb_group_225_001078_relaxed.cif,-0.38066328,Cs2RbSb_group_225_001078,8.0,0.0
CrystalFormer-mp20,formula_CdAg3Au2_group_38_000230_relaxed.cif,-0.0003491491,-0.8494598873148613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdAg3Au2_group_38_000230_relaxed.cif,-0.025414675,CdAg3Au2_group_38_000230,10.0,0.0
CrystalFormer-mp20,formula_Ce4Sm3(YGa8)2_group_44_000062_relaxed.cif,0.00018966198,-1.2428507857974622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4Sm3(YGa8)2_group_44_000062_relaxed.cif,-0.5856035,Ce4Sm3(YGa8)2_group_44_000062,4.4,2.0976176963403033
CrystalFormer-mp20,formula_CeThRh2Pb_group_65_000070_relaxed.cif,7.3026866e-05,-2.934336165741586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeThRh2Pb_group_65_000070_relaxed.cif,-0.6549989,CeThRh2Pb_group_65_000070,2.6,0.7999999999999999
CrystalFormer-mp20,formula_CrS3_group_194_000612_relaxed.cif,0.0001635626,-3.5576025190440617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrS3_group_194_000612_relaxed.cif,-0.64362454,CrS3_group_194_000612,4.5,0.8660254037844386
CrystalFormer-mp20,formula_CeO8_group_8_000133_relaxed.cif,0.99912226,-1.5251080696861306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeO8_group_8_000133_relaxed.cif,-1.2414324,CeO8_group_8_000133,1.7777777777777777,2.199887763691481
CrystalFormer-mp20,formula_Ce2Y14Al2Ga8Ni2Ge(PtAu)2_group_44_000082_relaxed.cif,-0.0010813326,-2.9467093668838835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Y14Al2Ga8Ni2Ge(PtAu)2_group_44_000082_relaxed.cif,-0.62850565,Ce2Y14Al2Ga8Ni2Ge(PtAu)2_group_44_000082,4.818181818181818,2.938300327643006
CrystalFormer-mp20,formula_Cs2As_group_122_000051_relaxed.cif,-0.0018432438,-0.0468020668280241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2As_group_122_000051_relaxed.cif,0.328017,Cs2As_group_122_000051,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Ce2(USb)3_group_115_000012_relaxed.cif,-0.0004362464,-2.454380387024234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2(USb)3_group_115_000012_relaxed.cif,-0.45484686,Ce2(USb)3_group_115_000012,6.5,1.5
CrystalFormer-mp20,formula_CeDyNiO3_group_7_000021_relaxed.cif,0.0017022267,-2.471907989661616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeDyNiO3_group_7_000021_relaxed.cif,-2.8246024,CeDyNiO3_group_7_000021,4.0,1.2909944487358056
CrystalFormer-mp20,formula_CoNiO4_group_14_000223_relaxed.cif,1.0032753,-1.793011713082987e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoNiO4_group_14_000223_relaxed.cif,-0.7192266,CoNiO4_group_14_000223,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_CeI_group_26_000006_relaxed.cif,-0.00018019974,-6.876216218373188e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeI_group_26_000006_relaxed.cif,-0.392057,CeI_group_26_000006,4.0,0.0
CrystalFormer-mp20,formula_Cs2TlPb_group_225_002068_relaxed.cif,-0.0017322078,1.067266826114514e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2TlPb_group_225_002068_relaxed.cif,-0.0669968,Cs2TlPb_group_225_002068,8.0,0.0
CrystalFormer-mp20,formula_CaTbYS_group_36_000063_relaxed.cif,-0.002036769,-0.2322824657572628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaTbYS_group_36_000063_relaxed.cif,-1.1110942,CaTbYS_group_36_000063,2.25,1.299038105676658
CrystalFormer-mp20,formula_Co4Ni3_group_47_000012_relaxed.cif,-0.00085711107,-3.806713022667884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co4Ni3_group_47_000012_relaxed.cif,1.1858257,Co4Ni3_group_47_000012,4.571428571428571,0.82065180664829
CrystalFormer-mp20,formula_Cr(PO3)4_group_2_000259_relaxed.cif,0.9999144,-0.8149568619100789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr(PO3)4_group_2_000259_relaxed.cif,-1.7240355,Cr(PO3)4_group_2_000259,1.5294117647058822,1.1939872429520257
CrystalFormer-mp20,formula_CsHfCuO5_group_74_000189_relaxed.cif,5.9083104e-06,-5.380503314343608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsHfCuO5_group_74_000189_relaxed.cif,-1.9925379,CsHfCuO5_group_74_000189,3.125,1.5360257159305635
CrystalFormer-mp20,formula_Ce2Si3_group_72_000016_relaxed.cif,9.14745e-05,-1.5302101674528297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Si3_group_72_000016_relaxed.cif,-0.699505,Ce2Si3_group_72_000016,4.0,1.6733200530681511
CrystalFormer-mp20,formula_Ce6Si2GeIr_group_72_000023_relaxed.cif,-0.000109516084,-9.38868527576104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce6Si2GeIr_group_72_000023_relaxed.cif,-0.5487174,Ce6Si2GeIr_group_72_000023,4.2,2.3579652245103193
CrystalFormer-mp20,formula_CrCuSbF_group_129_000073_relaxed.cif,0.0023205727,-3.763212333938637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrCuSbF_group_129_000073_relaxed.cif,-0.7285851,CrCuSbF_group_129_000073,2.5,1.5
CrystalFormer-mp20,formula_Cr2CuSiGe2_group_64_000043_relaxed.cif,0.0005009696,-4.529448617698085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2CuSiGe2_group_64_000043_relaxed.cif,-0.0031389445,Cr2CuSiGe2_group_64_000043,3.0,0.5773502691896257
CrystalFormer-mp20,formula_CsFeF5_group_74_000023_relaxed.cif,0.9975128,-2.7057934980173908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsFeF5_group_74_000023_relaxed.cif,-2.0375314,CsFeF5_group_74_000023,1.7142857142857142,1.0301575072754257
CrystalFormer-mp20,formula_Ce2AlZn8Cd_group_25_000011_relaxed.cif,-0.00080250204,-1.9715817605363608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2AlZn8Cd_group_25_000011_relaxed.cif,-0.23302801,Ce2AlZn8Cd_group_25_000011,5.25,2.6180463454008347
CrystalFormer-mp20,formula_Cs2ZnWO2_group_36_000087_relaxed.cif,0.004637394,-2.94539802487472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2ZnWO2_group_36_000087_relaxed.cif,-0.8334751,Cs2ZnWO2_group_36_000087,1.8333333333333333,0.6871842709362768
CrystalFormer-mp20,formula_Ce3SmGdUCu2S8Cl_group_99_000059_relaxed.cif,0.00017444044,-6.423408466400353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3SmGdUCu2S8Cl_group_99_000059_relaxed.cif,-1.3647733,Ce3SmGdUCu2S8Cl_group_99_000059,3.5294117647058822,1.2422771812907574
CrystalFormer-mp20,formula_Ce2U3AsS14_group_38_000155_relaxed.cif,-0.00020367652,-3.0174208390710087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U3AsS14_group_38_000155_relaxed.cif,-1.2821844,Ce2U3AsS14_group_38_000155,2.35,1.5898113095584645
CrystalFormer-mp20,formula_CeEuGeAs2Se3_group_4_000079_relaxed.cif,0.99066734,-0.0287619553647899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeEuGeAs2Se3_group_4_000079_relaxed.cif,-1.1809112,CeEuGeAs2Se3_group_4_000079,2.75,2.222048604328897
CrystalFormer-mp20,formula_Ce6FeSb2_group_193_000186_relaxed.cif,-1.9241124e-05,-4.966747851910698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce6FeSb2_group_193_000186_relaxed.cif,-0.089435935,Ce6FeSb2_group_193_000186,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_CrP4_group_15_000085_relaxed.cif,0.0008402802,-2.890791439841547e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrP4_group_15_000085_relaxed.cif,-0.32969636,CrP4_group_15_000085,4.4,0.7999999999999999
CrystalFormer-mp20,formula_CaYbSmSi4_group_119_000074_relaxed.cif,-0.00040390715,-2.1586766642455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaYbSmSi4_group_119_000074_relaxed.cif,-0.47050324,CaYbSmSi4_group_119_000074,5.142857142857143,3.270149469217028
CrystalFormer-mp20,formula_Ce5Nd4Al2(Ga5Pd)2_group_44_000055_relaxed.cif,-4.768744e-05,-1.1341840400001548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce5Nd4Al2(Ga5Pd)2_group_44_000055_relaxed.cif,-0.6013963,Ce5Nd4Al2(Ga5Pd)2_group_44_000055,3.739130434782609,2.2109881974071506
CrystalFormer-mp20,formula_CeCuO5_group_26_000026_relaxed.cif,0.001895614,-2.656291722619386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeCuO5_group_26_000026_relaxed.cif,-1.8767027,CeCuO5_group_26_000026,2.5714285714285716,1.6781914463529615
CrystalFormer-mp20,formula_CoC2_group_194_000275_relaxed.cif,0.0023932606,-2.63450628026439e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoC2_group_194_000275_relaxed.cif,0.48303857,CoC2_group_194_000275,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_CeGa2S9_group_191_000060_relaxed.cif,0.0028947778,-6.950516393794487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGa2S9_group_191_000060_relaxed.cif,-0.9277812,CeGa2S9_group_191_000060,2.5,2.5
CrystalFormer-mp20,formula_Ce20Ga3Si5_group_44_000052_relaxed.cif,4.0382147e-06,-3.071772576515727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce20Ga3Si5_group_44_000052_relaxed.cif,-0.38281113,Ce20Ga3Si5_group_44_000052,2.7142857142857144,1.9613614596779974
CrystalFormer-mp20,formula_CrP15_group_146_000044_relaxed.cif,0.0025648884,-0.1908222040178918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrP15_group_146_000044_relaxed.cif,0.33911186,CrP15_group_146_000044,4.5,0.6123724356957945
CrystalFormer-mp20,formula_Ce2USi3_group_43_000018_relaxed.cif,0.0001456812,-1.805231548176081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2USi3_group_43_000018_relaxed.cif,-0.5482386,Ce2USi3_group_43_000018,5.0,2.886751345948129
CrystalFormer-mp20,formula_CsGa3_group_194_000570_relaxed.cif,-0.0022382364,-0.7926239898912504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsGa3_group_194_000570_relaxed.cif,-0.18786244,CsGa3_group_194_000570,6.0,0.0
CrystalFormer-mp20,formula_Ce21ZnSi3Pt_group_38_000140_relaxed.cif,-0.00036517903,-1.5272790610646796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce21ZnSi3Pt_group_38_000140_relaxed.cif,-0.25219283,Ce21ZnSi3Pt_group_38_000140,3.1923076923076925,2.0384615384615383
CrystalFormer-mp20,formula_CoSn_group_190_000004_relaxed.cif,0.0010456853,-1.984471511766248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoSn_group_190_000004_relaxed.cif,0.26138115,CoSn_group_190_000004,3.3333333333333335,1.7950549357115013
CrystalFormer-mp20,formula_Ce11SmY4InCo2Cu4Ni_group_6_000077_relaxed.cif,-0.00082654506,-0.5076145609358956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce11SmY4InCo2Cu4Ni_group_6_000077_relaxed.cif,-0.14743687,Ce11SmY4InCo2Cu4Ni_group_6_000077,3.3333333333333335,1.2801909579781012
CrystalFormer-mp20,formula_Ce5YO22_group_8_000279_relaxed.cif,0.9999453,-1.6243198654814195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce5YO22_group_8_000279_relaxed.cif,-2.2114704,Ce5YO22_group_8_000279,1.75,1.0564428184106458
CrystalFormer-mp20,formula_CaTbY2S3_group_36_000132_relaxed.cif,-0.00024754182,-1.834456535764953e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaTbY2S3_group_36_000132_relaxed.cif,-2.0158975,CaTbY2S3_group_36_000132,4.571428571428571,0.9035079029052513
CrystalFormer-mp20,formula_Cr2As_group_140_000138_relaxed.cif,-6.046146e-05,-2.9097677327296184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2As_group_140_000138_relaxed.cif,0.12231082,Cr2As_group_140_000138,4.0,4.242640687119285
CrystalFormer-mp20,formula_Co3P_group_189_000052_relaxed.cif,-0.0005056448,-3.5482106438086216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co3P_group_189_000052_relaxed.cif,0.28572655,Co3P_group_189_000052,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Ce8U2AlSi5_group_97_000025_relaxed.cif,0.0004167892,-0.0700301881785096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce8U2AlSi5_group_97_000025_relaxed.cif,-0.48734725,Ce8U2AlSi5_group_97_000025,7.0,2.345207879911715
CrystalFormer-mp20,formula_Ce2Al2Cu2Si3_group_187_000074_relaxed.cif,0.00024181977,-6.587862980493193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Al2Cu2Si3_group_187_000074_relaxed.cif,-0.34890103,Ce2Al2Cu2Si3_group_187_000074,2.4444444444444446,1.5713484026367723
CrystalFormer-mp20,formula_CeGa5_group_44_000004_relaxed.cif,5.7332218e-05,-1.6205467929362982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGa5_group_44_000004_relaxed.cif,-0.41144103,CeGa5_group_44_000004,4.5,2.753785273643051
CrystalFormer-mp20,formula_Cs2NaFeN6_group_225_001872_relaxed.cif,0.0040815584,-9.592449313664895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2NaFeN6_group_225_001872_relaxed.cif,0.61479735,Cs2NaFeN6_group_225_001872,4.2,4.354308211415448
CrystalFormer-mp20,formula_Cs2ZnAs_group_122_000032_relaxed.cif,0.99472094,-0.0890972809146754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2ZnAs_group_122_000032_relaxed.cif,-0.2109516,Cs2ZnAs_group_122_000032,4.0,0.0
CrystalFormer-mp20,formula_CeNdZnS4_group_107_000112_relaxed.cif,-0.0012680776,-3.983788038469814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdZnS4_group_107_000112_relaxed.cif,-1.9254292,CeNdZnS4_group_107_000112,3.0,1.7728105208558367
CrystalFormer-mp20,formula_Ce2NdY2CuSi6_group_38_000225_relaxed.cif,-0.0003856495,-5.480283319946091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2NdY2CuSi6_group_38_000225_relaxed.cif,-0.6592877,Ce2NdY2CuSi6_group_38_000225,5.166666666666667,3.3623735003053357
CrystalFormer-mp20,formula_Ce(Ga3Si)2_group_119_000032_relaxed.cif,-0.00021540746,-5.989322782274345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce(Ga3Si)2_group_119_000032_relaxed.cif,-0.15456031,Ce(Ga3Si)2_group_119_000032,4.0,1.8257418583505538
CrystalFormer-mp20,formula_Ce2YNO2_group_8_000038_relaxed.cif,0.9990517,-0.5767908241417273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2YNO2_group_8_000038_relaxed.cif,-2.657091,Ce2YNO2_group_8_000038,3.6666666666666665,0.4714045207910317
CrystalFormer-mp20,formula_Ce2YSbW2(NO5)2_group_4_000097_relaxed.cif,0.9988123,-0.5598501552269002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2YSbW2(NO5)2_group_4_000097_relaxed.cif,-2.13887,Ce2YSbW2(NO5)2_group_4_000097,2.5,1.6072751268321592
CrystalFormer-mp20,formula_CoSb2_group_58_000022_relaxed.cif,0.00047446042,-2.095574486479439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoSb2_group_58_000022_relaxed.cif,-0.26926327,CoSb2_group_58_000022,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Co4Ni_group_47_000005_relaxed.cif,-0.0008687861,-4.334859934052274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Co4Ni_group_47_000005_relaxed.cif,1.2378519,Co4Ni_group_47_000005,7.2,1.469693845669907
CrystalFormer-mp20,formula_CsFeF6_group_166_000446_relaxed.cif,0.005615674,-9.58988193568058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsFeF6_group_166_000446_relaxed.cif,-1.4727321,CsFeF6_group_166_000446,3.0,3.774917217635375
CrystalFormer-mp20,formula_CrWO2_group_26_000019_relaxed.cif,-0.0010929927,-1.3057729284416564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrWO2_group_26_000019_relaxed.cif,-0.9620428,CrWO2_group_26_000019,3.0,0.0
CrystalFormer-mp20,formula_Ce3Zn3Cu2Si_group_25_000022_relaxed.cif,-0.0005983114,-4.258756252968384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3Zn3Cu2Si_group_25_000022_relaxed.cif,-0.28992826,Ce3Zn3Cu2Si_group_25_000022,4.555555555555555,3.4676636742949407
CrystalFormer-mp20,formula_CeNdSm2CuGe6_group_38_000232_relaxed.cif,8.9108944e-05,-2.4839320088700685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdSm2CuGe6_group_38_000232_relaxed.cif,-0.5755724,CeNdSm2CuGe6_group_38_000232,3.1818181818181817,1.5850541612875177
CrystalFormer-mp20,formula_Cs2AlInF6_group_225_002592_relaxed.cif,1.0011237,1.097834947659413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2AlInF6_group_225_002592_relaxed.cif,-3.2213738,Cs2AlInF6_group_225_002592,4.2,4.354308211415448
CrystalFormer-mp20,formula_CdGeS4_group_82_000039_relaxed.cif,0.99906266,-7.241554770401936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdGeS4_group_82_000039_relaxed.cif,-0.6962849,CdGeS4_group_82_000039,2.0,1.4142135623730951
CrystalFormer-mp20,formula_CsCd2BiClO4_group_8_000263_relaxed.cif,0.99743354,-1.0313616802541716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsCd2BiClO4_group_8_000263_relaxed.cif,-1.1473411,CsCd2BiClO4_group_8_000263,2.2222222222222223,1.3966450099973928
CrystalFormer-mp20,formula_CdSb_group_122_000045_relaxed.cif,-0.0019547269,-1.6109236469369366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdSb_group_122_000045_relaxed.cif,-0.11358729,CdSb_group_122_000045,4.0,0.0
CrystalFormer-mp20,formula_Ce3InN_group_221_000075_relaxed.cif,-0.0017759874,-6.878940979764024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3InN_group_221_000075_relaxed.cif,-0.85189915,Ce3InN_group_221_000075,4.8,3.919183588453085
CrystalFormer-mp20,formula_Ce4GaAs3_group_187_000067_relaxed.cif,-8.8602304e-05,-0.6787834355792345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4GaAs3_group_187_000067_relaxed.cif,-1.1643454,Ce4GaAs3_group_187_000067,5.0,1.0
CrystalFormer-mp20,formula_CrMoSe4S3_group_156_000039_relaxed.cif,-0.0017122068,-8.473791638051464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrMoSe4S3_group_156_000039_relaxed.cif,0.016510442,CrMoSe4S3_group_156_000039,3.5555555555555554,1.892154040658489
CrystalFormer-mp20,formula_Ce2Nd2U2Al2Ge(PW)2_group_42_000034_relaxed.cif,-0.00023918599,-2.306742806612363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Nd2U2Al2Ge(PW)2_group_42_000034_relaxed.cif,-0.5328469,Ce2Nd2U2Al2Ge(PW)2_group_42_000034,3.6923076923076925,1.587674418503869
CrystalFormer-mp20,formula_CoO2_group_14_000049_relaxed.cif,-0.0025943145,-1.2269929696382052e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoO2_group_14_000049_relaxed.cif,-0.684451,CoO2_group_14_000049,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_CrS5_group_13_000043_relaxed.cif,0.008277953,-0.1342055047178612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrS5_group_13_000043_relaxed.cif,-0.7578429,CrS5_group_13_000043,2.0,1.8257418583505538
CrystalFormer-mp20,formula_Ce2InTe3_group_36_000125_relaxed.cif,0.9987558,-0.0765105196276129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2InTe3_group_36_000125_relaxed.cif,-1.327641,Ce2InTe3_group_36_000125,4.666666666666667,0.7453559924999298
CrystalFormer-mp20,formula_CeNdSmAl4Zn3InCu4_group_99_000047_relaxed.cif,9.9129975e-05,-2.8400512306948587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdSmAl4Zn3InCu4_group_99_000047_relaxed.cif,-0.30187243,CeNdSmAl4Zn3InCu4_group_99_000047,4.8,1.9390719429665315
CrystalFormer-mp20,formula_CeZn10_group_191_000081_relaxed.cif,-0.0017153397,-2.3194266937348864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeZn10_group_191_000081_relaxed.cif,0.014876023,CeZn10_group_191_000081,5.636363636363637,2.7059774665704035
CrystalFormer-mp20,formula_Cd2O3_group_8_000126_relaxed.cif,0.99728584,-0.7962903221348235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cd2O3_group_8_000126_relaxed.cif,-0.691262,Cd2O3_group_8_000126,1.6,0.48989794855663565
CrystalFormer-mp20,formula_Cs2TlPdBr6_group_225_001780_relaxed.cif,-0.005375903,-1.8774696489941905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2TlPdBr6_group_225_001780_relaxed.cif,-1.1257391,Cs2TlPdBr6_group_225_001780,4.2,4.354308211415448
CrystalFormer-mp20,formula_Ce2U6Si3Ni4_group_65_000160_relaxed.cif,0.00028587133,-3.251498064022277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U6Si3Ni4_group_65_000160_relaxed.cif,0.033808872,Ce2U6Si3Ni4_group_65_000160,2.8,1.5577761927397231
CrystalFormer-mp20,formula_CsCdS3Cl_group_186_000089_relaxed.cif,0.08597566,-9.25896858899871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsCdS3Cl_group_186_000089_relaxed.cif,-1.0508385,CsCdS3Cl_group_186_000089,3.0,2.3804761428476167
CrystalFormer-mp20,formula_CaTb(BiO3)2_group_7_000059_relaxed.cif,0.99957025,-4.2591361943785815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaTb(BiO3)2_group_7_000059_relaxed.cif,-2.434482,CaTb(BiO3)2_group_7_000059,2.9,1.044030650891055
CrystalFormer-mp20,formula_Ce2U8AlSn5_group_97_000019_relaxed.cif,0.000722263,-0.8659939267102994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U8AlSn5_group_97_000019_relaxed.cif,-0.14549083,Ce2U8AlSn5_group_97_000019,4.0,3.8078865529319543
CrystalFormer-mp20,formula_Ce4Nd2MgCd2Ga2S17OF4_group_8_000095_relaxed.cif,0.29743773,-8.967788855856725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4Nd2MgCd2Ga2S17OF4_group_8_000095_relaxed.cif,-1.6382811,Ce4Nd2MgCd2Ga2S17OF4_group_8_000095,2.090909090909091,1.1378777791223387
CrystalFormer-mp20,formula_CeNdY2Al10ZnGaCu3_group_99_000061_relaxed.cif,-0.00028574094,-5.398259542048153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdY2Al10ZnGaCu3_group_99_000061_relaxed.cif,-0.40307313,CeNdY2Al10ZnGaCu3_group_99_000061,5.315789473684211,2.734817064582438
CrystalFormer-mp20,formula_CeFe6_group_187_000059_relaxed.cif,-0.0011654198,-3.3280702097921258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeFe6_group_187_000059_relaxed.cif,0.2608248,CeFe6_group_187_000059,5.142857142857143,1.958758457257441
CrystalFormer-mp20,formula_Ce2ZnSi_group_122_000060_relaxed.cif,-0.00081854314,-1.6162653726359448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2ZnSi_group_122_000060_relaxed.cif,-0.34933943,Ce2ZnSi_group_122_000060,4.0,0.0
CrystalFormer-mp20,formula_CeGa9_group_44_000108_relaxed.cif,-0.0004127547,-1.6195331860804545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGa9_group_44_000108_relaxed.cif,-0.25906208,CeGa9_group_44_000108,4.0,3.1304951684997055
CrystalFormer-mp20,formula_CrN2_group_9_000066_relaxed.cif,-0.00022433326,-0.7675819714291124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrN2_group_9_000066_relaxed.cif,-0.16464205,CrN2_group_9_000066,2.3333333333333335,1.8856180831641267
CrystalFormer-mp20,formula_CeInPdAu_group_26_000015_relaxed.cif,-0.00024218112,-1.0361649576838343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeInPdAu_group_26_000015_relaxed.cif,-0.6575521,CeInPdAu_group_26_000015,6.0,4.636809247747852
CrystalFormer-mp20,formula_CeGd2YTh(AlZn3)4_group_99_000025_relaxed.cif,-0.0006218329,-0.9931731902665728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGd2YTh(AlZn3)4_group_99_000025_relaxed.cif,-0.37506145,CeGd2YTh(AlZn3)4_group_99_000025,4.894736842105263,3.1605252202110377
CrystalFormer-mp20,formula_CeZn15_group_107_000035_relaxed.cif,-0.0013963804,-1.0818802331839996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeZn15_group_107_000035_relaxed.cif,-0.13446124,CeZn15_group_107_000035,7.125,2.7128168017763383
CrystalFormer-mp20,formula_Ce2Eu2ZnCd2Si3_group_187_000089_relaxed.cif,-0.00030514598,-0.3853783297529263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Eu2ZnCd2Si3_group_187_000089_relaxed.cif,-0.49671927,Ce2Eu2ZnCd2Si3_group_187_000089,6.0,2.6832815729997477
CrystalFormer-mp20,formula_Ce2CuSi2_group_72_000059_relaxed.cif,0.00033172965,-2.406499416671377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2CuSi2_group_72_000059_relaxed.cif,-0.5896211,Ce2CuSi2_group_72_000059,4.8,2.7129319932501077
CrystalFormer-mp20,formula_CsAlF6_group_166_000426_relaxed.cif,1.0014136,-0.5704260353356662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsAlF6_group_166_000426_relaxed.cif,-2.9570732,CsAlF6_group_166_000426,2.25,2.165063509461097
CrystalFormer-mp20,formula_CeUS4_group_26_000016_relaxed.cif,-0.00022774562,-0.4926954942399938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeUS4_group_26_000016_relaxed.cif,-1.9439025,CeUS4_group_26_000016,3.0,1.9148542155126762
CrystalFormer-mp20,formula_CrO2F_group_31_000066_relaxed.cif,1.0002835,-2.204513423271594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrO2F_group_31_000066_relaxed.cif,-1.8189362,CrO2F_group_31_000066,1.5,0.5
CrystalFormer-mp20,formula_Cs3In4Fe_group_215_000018_relaxed.cif,-0.0017930791,-0.8405918961749211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs3In4Fe_group_215_000018_relaxed.cif,0.23288003,Cs3In4Fe_group_215_000018,4.5,1.5
CrystalFormer-mp20,formula_Ce15Ga10Si_group_44_000054_relaxed.cif,-4.0557235e-05,-1.590685273865242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce15Ga10Si_group_44_000054_relaxed.cif,-0.39749783,Ce15Ga10Si_group_44_000054,3.4615384615384617,1.8023653098246126
CrystalFormer-mp20,formula_Cd3Se2_group_31_000069_relaxed.cif,0.9969537,-0.7775428543857101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cd3Se2_group_31_000069_relaxed.cif,-0.41519588,Cd3Se2_group_31_000069,4.4,0.7999999999999999
CrystalFormer-mp20,formula_Ce2Th2MnSi2_group_187_000188_relaxed.cif,-0.00016796589,-1.480432569966924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Th2MnSi2_group_187_000188_relaxed.cif,-0.45420924,Ce2Th2MnSi2_group_187_000188,3.142857142857143,1.7261494247992246
CrystalFormer-mp20,formula_Ce3Cd2_group_26_000023_relaxed.cif,-0.00042445213,-2.531911659240027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3Cd2_group_26_000023_relaxed.cif,-0.088112906,Ce3Cd2_group_26_000023,2.4,1.019803902718557
CrystalFormer-mp20,formula_CsLi2SbS6_group_82_000089_relaxed.cif,0.9993856,-4.550645680381171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsLi2SbS6_group_82_000089_relaxed.cif,-0.9664475,CsLi2SbS6_group_82_000089,3.0,2.32379000772445
CrystalFormer-mp20,formula_CeYBi2B2Mo4(W3O8)2_group_6_000099_relaxed.cif,1.004106,-1.589426114020556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeYBi2B2Mo4(W3O8)2_group_6_000099_relaxed.cif,-1.3165362,CeYBi2B2Mo4(W3O8)2_group_6_000099,2.71875,1.5254994059323654
CrystalFormer-mp20,formula_Ce20Nd2EuUAl2Si7_group_44_000076_relaxed.cif,6.813556e-05,-1.1179015904058114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce20Nd2EuUAl2Si7_group_44_000076_relaxed.cif,-0.33383256,Ce20Nd2EuUAl2Si7_group_44_000076,3.393939393939394,2.282202470759119
CrystalFormer-mp20,formula_Cr2Si4Ru_group_87_000000_relaxed.cif,0.0027593747,-4.121165399476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2Si4Ru_group_87_000000_relaxed.cif,-0.285055,Cr2Si4Ru_group_87_000000,7.428571428571429,1.9166296949998198
CrystalFormer-mp20,formula_CeNpU3(CuSi2)2_group_38_000205_relaxed.cif,0.00014771894,-2.920930208603198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNpU3(CuSi2)2_group_38_000205_relaxed.cif,-0.24267755,CeNpU3(CuSi2)2_group_38_000205,4.545454545454546,3.0855568633594803
CrystalFormer-mp20,formula_Cr2FeCuO6_group_148_000122_relaxed.cif,-0.0007551983,-0.7657985453890881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr2FeCuO6_group_148_000122_relaxed.cif,-1.7428125,Cr2FeCuO6_group_148_000122,4.8,0.9797958971132713
CrystalFormer-mp20,formula_CeNd4SmNiGe5Pd_group_25_000053_relaxed.cif,5.4161996e-05,-2.2611810104418364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNd4SmNiGe5Pd_group_25_000053_relaxed.cif,-0.5435757,CeNd4SmNiGe5Pd_group_25_000053,3.230769230769231,1.7166087388016458
CrystalFormer-mp20,formula_CeDyY4F9_group_1_000346_relaxed.cif,0.9993688,-0.0918534296316578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeDyY4F9_group_1_000346_relaxed.cif,-3.5655367,CeDyY4F9_group_1_000346,3.1333333333333333,1.3097921802925665
CrystalFormer-mp20,formula_Ce2U8SbTe7_group_115_000055_relaxed.cif,0.00014490634,-1.425712946141908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U8SbTe7_group_115_000055_relaxed.cif,-0.6887661,Ce2U8SbTe7_group_115_000055,4.444444444444445,2.7932900199947857
CrystalFormer-mp20,formula_CrAsO4_group_82_000063_relaxed.cif,0.9958148,-2.335137004195508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrAsO4_group_82_000063_relaxed.cif,-1.8230654,CrAsO4_group_82_000063,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Ce2U2Si3B10Mo2(OsW4)2_group_42_000035_relaxed.cif,-0.00028684363,-2.770794439652638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U2Si3B10Mo2(OsW4)2_group_42_000035_relaxed.cif,-0.1757185,Ce2U2Si3B10Mo2(OsW4)2_group_42_000035,2.7586206896551726,2.0620574327898007
CrystalFormer-mp20,formula_CeO4_group_139_000729_relaxed.cif,0.00021444261,-2.059340231696919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeO4_group_139_000729_relaxed.cif,-1.8765205,CeO4_group_139_000729,2.4,2.8
CrystalFormer-mp20,formula_CsI2_group_131_000009_relaxed.cif,0.9991889,-1.73065774716921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsI2_group_131_000009_relaxed.cif,-1.1052383,CsI2_group_131_000009,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_Ce2Th2AlCo2Si3Mo_group_187_000216_relaxed.cif,0.0004994273,-3.711691645830162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Th2AlCo2Si3Mo_group_187_000216_relaxed.cif,-0.28205544,Ce2Th2AlCo2Si3Mo_group_187_000216,3.8181818181818183,2.4796693994519736
CrystalFormer-mp20,formula_CdSe_group_12_000939_relaxed.cif,0.99698544,-0.1235453160984613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdSe_group_12_000939_relaxed.cif,-0.71763253,CdSe_group_12_000939,4.0,0.0
CrystalFormer-mp20,formula_Ce2Th8Sn4SbAu_group_97_000027_relaxed.cif,0.0011356696,-1.4911597834294406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Th8Sn4SbAu_group_97_000027_relaxed.cif,-0.44189182,Ce2Th8Sn4SbAu_group_97_000027,3.25,3.418698582794336
CrystalFormer-mp20,formula_Ce2YScN5_group_8_000241_relaxed.cif,0.99979043,-4.083415915533242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2YScN5_group_8_000241_relaxed.cif,-1.5410159,Ce2YScN5_group_8_000241,3.5555555555555554,1.4229164972072998
CrystalFormer-mp20,formula_CeZn8Cd_group_191_000066_relaxed.cif,-0.0010577105,-2.5656941494244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeZn8Cd_group_191_000066_relaxed.cif,0.19911,CeZn8Cd_group_191_000066,4.0,4.494441010848846
CrystalFormer-mp20,formula_CeSmY4Mn4Cr2Os2O19_group_6_000036_relaxed.cif,0.99897325,-1.4807956554404311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSmY4Mn4Cr2Os2O19_group_6_000036_relaxed.cif,-2.5217779,CeSmY4Mn4Cr2Os2O19_group_6_000036,2.8181818181818183,1.2174126925212525
CrystalFormer-mp20,formula_CeAlZn6CdSn_group_186_000087_relaxed.cif,-0.00040673837,-0.5269072680047843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeAlZn6CdSn_group_186_000087_relaxed.cif,-0.22684354,CeAlZn6CdSn_group_186_000087,4.2,2.039607805437114
CrystalFormer-mp20,formula_CsMnTe3(SI)2_group_113_000015_relaxed.cif,0.0026621893,-2.6633062415329567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsMnTe3(SI)2_group_113_000015_relaxed.cif,-0.46583202,CsMnTe3(SI)2_group_113_000015,1.5555555555555556,0.4969039949999533
CrystalFormer-mp20,formula_Ca_group_227_000076_relaxed.cif,-0.002453141,-0.0527983491548136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ca_group_227_000076_relaxed.cif,0.19559541,Ca_group_227_000076,4.0,0.0
CrystalFormer-mp20,formula_CePrSmYCuO5_group_99_000006_relaxed.cif,9.085238e-05,-4.105022421482903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CePrSmYCuO5_group_99_000006_relaxed.cif,-2.8135655,CePrSmYCuO5_group_99_000006,3.6,1.7435595774162695
CrystalFormer-mp20,formula_Cs2NaAsCl6_group_225_002351_relaxed.cif,0.99867296,9.214008815678396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2NaAsCl6_group_225_002351_relaxed.cif,-1.8311687,Cs2NaAsCl6_group_225_002351,4.2,4.354308211415448
CrystalFormer-mp20,formula_Ce4YSi5_group_187_000092_relaxed.cif,0.00045832992,-4.97017957417949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4YSi5_group_187_000092_relaxed.cif,0.49816683,Ce4YSi5_group_187_000092,3.6,2.4576411454889016
CrystalFormer-mp20,formula_CeZr2Zn9_group_8_000056_relaxed.cif,-0.0012183413,-0.0498557489378304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeZr2Zn9_group_8_000056_relaxed.cif,-0.28336832,CeZr2Zn9_group_8_000056,5.666666666666667,1.3743685418725535
CrystalFormer-mp20,formula_CeYInTe2_group_36_000065_relaxed.cif,0.00067031384,-0.6822197615372017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeYInTe2_group_36_000065_relaxed.cif,-1.2604667,CeYInTe2_group_36_000065,2.8,0.9797958971132713
CrystalFormer-mp20,formula_Cs2Na6Ta2CuNi2O15_group_65_000094_relaxed.cif,-0.0015148744,-11.281074732103768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2Na6Ta2CuNi2O15_group_65_000094_relaxed.cif,-1.3444324,Cs2Na6Ta2CuNi2O15_group_65_000094,2.5714285714285716,1.424995524518572
CrystalFormer-mp20,formula_CrInS4_group_164_000091_relaxed.cif,0.0015141144,-3.0564304087965684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CrInS4_group_164_000091_relaxed.cif,-0.8163074,CrInS4_group_164_000091,3.3333333333333335,2.054804667656326
CrystalFormer-mp20,formula_Ce9AlGa11_group_44_000034_relaxed.cif,-9.8045915e-05,-2.1632612203092707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce9AlGa11_group_44_000034_relaxed.cif,-0.5333141,Ce9AlGa11_group_44_000034,4.142857142857143,2.8996833043120627
CrystalFormer-mp20,formula_Ce5Ni2F_group_193_000090_relaxed.cif,-0.0008011162,-3.78614249411682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce5Ni2F_group_193_000090_relaxed.cif,-0.6368902,Ce5Ni2F_group_193_000090,4.0,2.0
CrystalFormer-mp20,formula_CeNd2Al4Cu5_group_38_000112_relaxed.cif,0.00034656376,-4.364067509030408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNd2Al4Cu5_group_38_000112_relaxed.cif,-0.33197087,CeNd2Al4Cu5_group_38_000112,5.75,2.680951323690902
CrystalFormer-mp20,formula_Cs2LiTl_group_225_001144_relaxed.cif,-0.0014530942,-1.079905614482742e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2LiTl_group_225_001144_relaxed.cif,0.05669318,Cs2LiTl_group_225_001144,8.0,0.0
CrystalFormer-mp20,formula_Ce3B2_group_63_000298_relaxed.cif,-0.0010560416,-19.568899128875724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3B2_group_63_000298_relaxed.cif,-0.19663517,Ce3B2_group_63_000298,2.8,1.4696938456699067
CrystalFormer-mp20,formula_CdAsS4_group_122_000084_relaxed.cif,0.9993377,-2.170513269419125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdAsS4_group_122_000084_relaxed.cif,-0.5667685,CdAsS4_group_122_000084,2.0,1.4142135623730951
CrystalFormer-mp20,formula_Ce3O4_group_71_000309_relaxed.cif,0.76985264,-5.636629701471804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce3O4_group_71_000309_relaxed.cif,-3.4436102,Ce3O4_group_71_000309,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_Ce2Y2US8Cl_group_26_000041_relaxed.cif,-0.00042416155,-2.5306666027541294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Y2US8Cl_group_26_000041_relaxed.cif,-2.1499026,Ce2Y2US8Cl_group_26_000041,3.0,1.5118578920369088
CrystalFormer-mp20,formula_Ce7Al9Fe_group_44_000005_relaxed.cif,0.00012912601,-3.3498182652478325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce7Al9Fe_group_44_000005_relaxed.cif,-0.3234905,Ce7Al9Fe_group_44_000005,2.8823529411764706,1.1314931800983143
CrystalFormer-mp20,formula_CeNdYO2_group_11_000191_relaxed.cif,0.00045599788,-9.348031176361893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdYO2_group_11_000191_relaxed.cif,-2.6487281,CeNdYO2_group_11_000191,4.8,1.1661903789690602
CrystalFormer-mp20,formula_CeSi10_group_119_000026_relaxed.cif,-8.157268e-05,-1.6605833251440008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSi10_group_119_000026_relaxed.cif,0.04440175,CeSi10_group_119_000026,6.545454545454546,0.8907235428302467
CrystalFormer-mp20,formula_Ce2Nd3O2_group_71_000173_relaxed.cif,-0.00050327927,-4.739838499659677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Nd3O2_group_71_000173_relaxed.cif,-1.7312701,Ce2Nd3O2_group_71_000173,2.5714285714285716,0.49487165930539356
CrystalFormer-mp20,formula_CsPrNdGdTlHgWO7_group_12_000898_relaxed.cif,-0.0009049848,-0.8014386533119107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsPrNdGdTlHgWO7_group_12_000898_relaxed.cif,-2.1244602,CsPrNdGdTlHgWO7_group_12_000898,2.5714285714285716,1.8789923482808437
CrystalFormer-mp20,formula_CeDyThGa8Si_group_44_000028_relaxed.cif,-0.00020830333,-3.919912697492831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeDyThGa8Si_group_44_000028_relaxed.cif,-0.46630636,CeDyThGa8Si_group_44_000028,4.181818181818182,2.3671302847802798
CrystalFormer-mp20,formula_CoO4_group_15_000354_relaxed.cif,-0.0012579001,-8.807938228642234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoO4_group_15_000354_relaxed.cif,-0.7131603,CoO4_group_15_000354,2.0,2.0
CrystalFormer-mp20,formula_Ce4Zn2CuGe2_group_121_000072_relaxed.cif,-0.001554206,-1.889584295027925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4Zn2CuGe2_group_121_000072_relaxed.cif,-0.11944467,Ce4Zn2CuGe2_group_121_000072,3.5555555555555554,0.8314794192830981
CrystalFormer-mp20,formula_CsMnFeS4_group_74_000077_relaxed.cif,0.0032987557,-1.9021837466573943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsMnFeS4_group_74_000077_relaxed.cif,-0.9233917,CsMnFeS4_group_74_000077,3.4285714285714284,2.0603150145508513
CrystalFormer-mp20,formula_Cs2CrTe6_group_166_000182_relaxed.cif,1.0007129,-0.6175628371260655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cs2CrTe6_group_166_000182_relaxed.cif,-0.6114677,Cs2CrTe6_group_166_000182,2.888888888888889,1.3698697784375504
CrystalFormer-mp20,formula_CeNdIn7Cu2_group_25_000002_relaxed.cif,-0.00058560073,-2.399803574423553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeNdIn7Cu2_group_25_000002_relaxed.cif,-0.16372791,CeNdIn7Cu2_group_25_000002,6.0,3.63318042491699
CrystalFormer-mp20,formula_CsPb2WO7_group_12_000297_relaxed.cif,0.998736,-4.271446454889912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsPb2WO7_group_12_000297_relaxed.cif,-1.4855164,CsPb2WO7_group_12_000297,2.0,1.2060453783110545
CrystalFormer-mp20,formula_Ce4Cd2Ga2Ge_group_42_000014_relaxed.cif,-0.00033370405,-1.9499860011375425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4Cd2Ga2Ge_group_42_000014_relaxed.cif,-0.4573774,Ce4Cd2Ga2Ge_group_42_000014,2.2222222222222223,1.227262335243029
CrystalFormer-mp20,formula_Ce2In(Si2Rh)2_group_187_000091_relaxed.cif,0.0006259978,-4.038326822295638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2In(Si2Rh)2_group_187_000091_relaxed.cif,-0.44346666,Ce2In(Si2Rh)2_group_187_000091,2.6666666666666665,1.4142135623730951
CrystalFormer-mp20,formula_Cr_group_227_000139_relaxed.cif,0.0015085563,-6.77432027635782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr_group_227_000139_relaxed.cif,2.0150003,Cr_group_227_000139,4.0,0.0
CrystalFormer-mp20,formula_CaSn_group_225_002298_relaxed.cif,0.00070851296,-2.7922024186150542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CaSn_group_225_002298_relaxed.cif,-0.60896575,CaSn_group_225_002298,6.0,0.0
CrystalFormer-mp20,formula_CeSe3_group_4_000039_relaxed.cif,0.9974743,-0.0742691231083039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSe3_group_4_000039_relaxed.cif,-1.5157657,CeSe3_group_4_000039,3.5,2.8722813232690143
CrystalFormer-mp20,formula_Ce4YO6_group_139_000893_relaxed.cif,0.00013084337,-8.02868347278206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce4YO6_group_139_000893_relaxed.cif,-2.8586972,Ce4YO6_group_139_000893,2.1818181818181817,1.8982375470746455
CrystalFormer-mp20,formula_Ce6U12Si3B2_group_42_000033_relaxed.cif,0.00050654635,-4.203493430517187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce6U12Si3B2_group_42_000033_relaxed.cif,-0.12001899,Ce6U12Si3B2_group_42_000033,3.4782608695652173,2.184322902100951
CrystalFormer-mp20,formula_CdS_group_36_000045_relaxed.cif,0.9985198,-0.0803408053322308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CdS_group_36_000045_relaxed.cif,-0.89943933,CdS_group_36_000045,4.0,0.0
CrystalFormer-mp20,formula_CoB_group_189_000307_relaxed.cif,-0.0015219972,-1.6219103112457396e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CoB_group_189_000307_relaxed.cif,-0.3614285,CoB_group_189_000307,6.0,0.0
CrystalFormer-mp20,formula_CsAl3_group_194_000773_relaxed.cif,-0.0002727285,-0.0848813677509947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsAl3_group_194_000773_relaxed.cif,-0.07448687,CsAl3_group_194_000773,7.5,2.598076211353316
CrystalFormer-mp20,formula_CeSn(BiO2)2_group_12_000949_relaxed.cif,-6.92904e-07,-3.019721066866277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSn(BiO2)2_group_12_000949_relaxed.cif,-1.859007,CeSn(BiO2)2_group_12_000949,3.75,2.222048604328897
CrystalFormer-mp20,formula_CeSi_group_63_000508_relaxed.cif,0.00071775913,-6.092329481520982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeSi_group_63_000508_relaxed.cif,-0.4263792,CeSi_group_63_000508,3.0,1.0
CrystalFormer-mp20,formula_Ce2Y(InTe)2_group_36_000131_relaxed.cif,-0.0003238693,-0.7584244303034786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2Y(InTe)2_group_36_000131_relaxed.cif,-1.0792531,Ce2Y(InTe)2_group_36_000131,4.428571428571429,1.498298354528788
CrystalFormer-mp20,formula_CeGa10S_group_191_000024_relaxed.cif,-0.0009889752,-5.0194616805300925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeGa10S_group_191_000024_relaxed.cif,-0.37021127,CeGa10S_group_191_000024,8.0,2.0
CrystalFormer-mp20,formula_CsGeF3_group_4_000062_relaxed.cif,1.0009041,-0.5266206534307075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CsGeF3_group_4_000062_relaxed.cif,-2.7465258,CsGeF3_group_4_000062,2.4,1.9595917942265424
CrystalFormer-mp20,formula_Ce2U4FeBi2Sb3_group_115_000068_relaxed.cif,-0.00036048517,-2.34578657552799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2U4FeBi2Sb3_group_115_000068_relaxed.cif,-0.14091021,Ce2U4FeBi2Sb3_group_115_000068,3.6666666666666665,1.9293061504650377
CrystalFormer-mp20,formula_Ce5YAl4Zn(SiNi)2_group_25_000048_relaxed.cif,-0.00097977,-2.270432309907376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce5YAl4Zn(SiNi)2_group_25_000048_relaxed.cif,-0.5448955,Ce5YAl4Zn(SiNi)2_group_25_000048,3.6,1.2000000000000002
CrystalFormer-mp20,formula_CeYTe_group_51_000030_relaxed.cif,-0.00017296523,-1.8273201547072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_CeYTe_group_51_000030_relaxed.cif,-0.9245032,CeYTe_group_51_000030,8.0,2.160246899469287
CrystalFormer-mp20,formula_Ce2PrSmCu3O5_group_99_000019_relaxed.cif,-0.0010904856,-6.072265104079058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2PrSmCu3O5_group_99_000019_relaxed.cif,-1.7623588,Ce2PrSmCu3O5_group_99_000019,2.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_Ce2GaGe5_group_187_000210_relaxed.cif,-0.00026769936,-2.1445242425247013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Ce2GaGe5_group_187_000210_relaxed.cif,0.005103424,Ce2GaGe5_group_187_000210,5.5,2.179449471770337
CrystalFormer-mp20,formula_Cr3S2O3_group_40_000028_relaxed.cif,0.99792135,-0.9248829567273052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu0_part1/formula_Cr3S2O3_group_40_000028_relaxed.cif,-1.5377136,Cr3S2O3_group_40_000028,2.25,0.6614378277661477
CrystalFormer-mp20,formula_ThTi6Cu3O10_group_10_000081_relaxed.cif,0.0010665245,-3.551891472097437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThTi6Cu3O10_group_10_000081_relaxed.cif,-2.4048498,ThTi6Cu3O10_group_10_000081,2.8,1.0295630140987
CrystalFormer-mp20,formula_TbUSbTe3_group_63_000093_relaxed.cif,-0.0017154887,-1.9056830670299576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbUSbTe3_group_63_000093_relaxed.cif,-0.8480065,TbUSbTe3_group_63_000093,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Ti2Al2Ru_group_55_000007_relaxed.cif,-0.0005683005,-2.04605982218872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Al2Ru_group_55_000007_relaxed.cif,-0.56503797,Ti2Al2Ru_group_55_000007,9.2,0.7483314773547883
CrystalFormer-mp20,formula_TcO12_group_223_000028_relaxed.cif,-0.002093859,-5.524058121211891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TcO12_group_223_000028_relaxed.cif,-0.41884482,TcO12_group_223_000028,3.6923076923076925,5.862325810233123
CrystalFormer-mp20,formula_TbZrSe5S2_group_119_000083_relaxed.cif,0.0011509135,-3.4554451360713525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbZrSe5S2_group_119_000083_relaxed.cif,-1.0014179,TbZrSe5S2_group_119_000083,2.4444444444444446,0.9558139185602919
CrystalFormer-mp20,formula_Th3Al4_group_71_000158_relaxed.cif,0.0018095896,-1.4347645352977945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th3Al4_group_71_000158_relaxed.cif,-0.3497549,Th3Al4_group_71_000158,6.0,3.585685828003181
CrystalFormer-mp20,formula_Ti2AlTc_group_123_000382_relaxed.cif,-0.0008769259,-1.086936916138578e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2AlTc_group_123_000382_relaxed.cif,-0.48149443,Ti2AlTc_group_123_000382,8.5,0.5
CrystalFormer-mp20,formula_Th2U(Al3Cr)2_group_164_000323_relaxed.cif,0.0010665804,-0.9437779900419018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2U(Al3Cr)2_group_164_000323_relaxed.cif,0.18174067,Th2U(Al3Cr)2_group_164_000323,8.545454545454545,4.5996765966085515
CrystalFormer-mp20,formula_Tb3PrSmGa(CuSi3)2_group_38_000161_relaxed.cif,0.00010910258,-3.7094219800986936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb3PrSmGa(CuSi3)2_group_38_000161_relaxed.cif,-0.6122705,Tb3PrSmGa(CuSi3)2_group_38_000161,4.071428571428571,2.7114646994431864
CrystalFormer-mp20,formula_TaSi4_group_82_000048_relaxed.cif,-0.00097089633,-0.0620742919699384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaSi4_group_82_000048_relaxed.cif,-0.16986278,TaSi4_group_82_000048,6.4,0.7999999999999999
CrystalFormer-mp20,formula_Th2Sb_group_140_000022_relaxed.cif,-0.00097065046,-7.218326519427808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2Sb_group_140_000022_relaxed.cif,-0.71464133,Th2Sb_group_140_000022,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Ta9Mn2NbSi5Ru2_group_46_000032_relaxed.cif,0.00052706525,-1.203306270170613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta9Mn2NbSi5Ru2_group_46_000032_relaxed.cif,-0.44812933,Ta9Mn2NbSi5Ru2_group_46_000032,4.368421052631579,1.8697178598243802
CrystalFormer-mp20,formula_Ti12Mn2Cr2Ni(BC2)2_group_10_000087_relaxed.cif,-0.0015320033,-2.323680010073583e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti12Mn2Cr2Ni(BC2)2_group_10_000087_relaxed.cif,-0.4916361,Ti12Mn2Cr2Ni(BC2)2_group_10_000087,3.8260869565217392,2.3893272459189716
CrystalFormer-mp20,formula_ThFe2_group_187_000043_relaxed.cif,0.0005712956,-2.579325550125177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThFe2_group_187_000043_relaxed.cif,0.22697929,ThFe2_group_187_000043,4.0,1.0
CrystalFormer-mp20,formula_Tb2Nd3AlGeRu2_group_40_000023_relaxed.cif,-3.800541e-05,-0.5554931050988507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Nd3AlGeRu2_group_40_000023_relaxed.cif,-0.45610207,Tb2Nd3AlGeRu2_group_40_000023,2.2222222222222223,0.785674201318386
CrystalFormer-mp20,formula_TbO_group_11_000060_relaxed.cif,0.00036521628,-1.4300109060926876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbO_group_11_000060_relaxed.cif,-3.220479,TbO_group_11_000060,6.0,0.0
CrystalFormer-mp20,formula_TeMoSe7_group_156_000150_relaxed.cif,-0.0012212731,-3.638668902062372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMoSe7_group_156_000150_relaxed.cif,-0.5184768,TeMoSe7_group_156_000150,3.111111111111111,1.7284832429004495
CrystalFormer-mp20,formula_TbY2UTeO2_group_36_000089_relaxed.cif,-0.0003742501,-0.1605959999211217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbY2UTeO2_group_36_000089_relaxed.cif,-2.2782528,TbY2UTeO2_group_36_000089,3.2857142857142856,1.8294640678379568
CrystalFormer-mp20,formula_TbO2_group_8_000105_relaxed.cif,0.00041905046,-12.88335614282489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbO2_group_8_000105_relaxed.cif,-2.7182198,TbO2_group_8_000105,4.0,2.8284271247461903
CrystalFormer-mp20,formula_Tc4Ge6Os7_group_229_000062_relaxed.cif,0.00050697103,-3.906668785745249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tc4Ge6Os7_group_229_000062_relaxed.cif,0.06351143,Tc4Ge6Os7_group_229_000062,6.352941176470588,3.1797368827622545
CrystalFormer-mp20,formula_TbAl4_group_139_000380_relaxed.cif,0.00018603355,-4.030170438633665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbAl4_group_139_000380_relaxed.cif,-0.39651775,TbAl4_group_139_000380,4.8,1.6
CrystalFormer-mp20,formula_Th3Al5Ga2_group_44_000016_relaxed.cif,0.0015430786,-1.7082649176996354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th3Al5Ga2_group_44_000016_relaxed.cif,-0.46823436,Th3Al5Ga2_group_44_000016,5.2,2.4413111231467406
CrystalFormer-mp20,formula_Ta4AlGaPdRu(S3Cl)4_group_216_000298_relaxed.cif,0.99669874,-7.584707129206404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta4AlGaPdRu(S3Cl)4_group_216_000298_relaxed.cif,-0.992566,Ta4AlGaPdRu(S3Cl)4_group_216_000298,1.8333333333333333,1.6244657241348273
CrystalFormer-mp20,formula_Ti2Co2Ni5_group_47_000029_relaxed.cif,-2.5510788e-05,-4.220993115282159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Co2Ni5_group_47_000029_relaxed.cif,0.48595914,Ti2Co2Ni5_group_47_000029,4.0,1.8856180831641267
CrystalFormer-mp20,formula_Te_group_194_000062_relaxed.cif,1.0014203,-3.073903263017792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te_group_194_000062_relaxed.cif,-0.5989359,Te_group_194_000062,6.0,0.0
CrystalFormer-mp20,formula_TeMo7(Se3S)2_group_156_000158_relaxed.cif,-0.0010965765,-0.8080681306471129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMo7(Se3S)2_group_156_000158_relaxed.cif,-0.7021371,TeMo7(Se3S)2_group_156_000158,2.9375,0.8267972847076845
CrystalFormer-mp20,formula_Ti2Al2Ni_group_55_000002_relaxed.cif,-0.00038703904,-3.021339083991672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Al2Ni_group_55_000002_relaxed.cif,-0.3432611,Ti2Al2Ni_group_55_000002,5.2,3.9191835884530852
CrystalFormer-mp20,formula_Tb2TiWO3_group_26_000029_relaxed.cif,0.00010806322,-0.1142649677036156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2TiWO3_group_26_000029_relaxed.cif,-2.2272136,Tb2TiWO3_group_26_000029,3.0,1.3093073414159542
CrystalFormer-mp20,formula_Tb2Al3_group_193_000141_relaxed.cif,2.5443733e-06,-2.6401974876263363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Al3_group_193_000141_relaxed.cif,-0.3444996,Tb2Al3_group_193_000141,4.4,2.939387691339814
CrystalFormer-mp20,formula_ThZrGa5_group_119_000042_relaxed.cif,0.0010918081,-2.796249916367235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThZrGa5_group_119_000042_relaxed.cif,-0.1954119,ThZrGa5_group_119_000042,4.571428571428571,3.6589281356759136
CrystalFormer-mp20,formula_Tb2TmAl8_group_123_000084_relaxed.cif,0.00036636367,-1.5310706667890646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2TmAl8_group_123_000084_relaxed.cif,-0.29215193,Tb2TmAl8_group_123_000084,7.454545454545454,2.462948578935285
CrystalFormer-mp20,formula_TeMoN_group_187_000154_relaxed.cif,-0.0012370758,-2.6359112921549253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMoN_group_187_000154_relaxed.cif,0.8994025,TeMoN_group_187_000154,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Tb3Cu_group_193_000157_relaxed.cif,0.00046915188,-1.6977546450291476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb3Cu_group_193_000157_relaxed.cif,-0.08790773,Tb3Cu_group_193_000157,3.5,2.598076211353316
CrystalFormer-mp20,formula_Th3U2Cu_group_193_000055_relaxed.cif,0.00052242726,-0.6657337034745137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th3U2Cu_group_193_000055_relaxed.cif,0.020402059,Th3U2Cu_group_193_000055,3.0,1.0
CrystalFormer-mp20,formula_TbS3_group_148_000175_relaxed.cif,0.00071453676,-4.164582646958112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbS3_group_148_000175_relaxed.cif,-0.9715134,TbS3_group_148_000175,6.0,0.0
CrystalFormer-mp20,formula_TaAlC2_group_164_000085_relaxed.cif,0.0018737614,-11.865153328277923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaAlC2_group_164_000085_relaxed.cif,0.6782887,TaAlC2_group_164_000085,3.1666666666666665,2.4776781245530843
CrystalFormer-mp20,formula_Th(Al2Si)2_group_71_000178_relaxed.cif,0.001377739,-0.1062835204830824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(Al2Si)2_group_71_000178_relaxed.cif,-0.2273356,Th(Al2Si)2_group_71_000178,4.857142857142857,2.9485382057928993
CrystalFormer-mp20,formula_Tb2In_group_127_000018_relaxed.cif,-0.00015933812,-2.5145685842735297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2In_group_127_000018_relaxed.cif,0.8182483,Tb2In_group_127_000018,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Th(SiIr)2_group_187_000057_relaxed.cif,0.0015162751,-5.095796219284772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(SiIr)2_group_187_000057_relaxed.cif,0.015580013,Th(SiIr)2_group_187_000057,2.8,1.16619037896906
CrystalFormer-mp20,formula_TcN_group_221_000060_relaxed.cif,-0.00032916665,-7.261578558631925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TcN_group_221_000060_relaxed.cif,0.6321858,TcN_group_221_000060,8.0,0.0
CrystalFormer-mp20,formula_Th(Al3Mo)2_group_71_000132_relaxed.cif,0.0015647933,-0.2749368447430731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(Al3Mo)2_group_71_000132_relaxed.cif,-0.28720832,Th(Al3Mo)2_group_71_000132,4.444444444444445,2.4993826398226653
CrystalFormer-mp20,formula_Tb2Y2U3Sb7_group_115_000033_relaxed.cif,-0.001813557,-0.5451737058117312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Y2U3Sb7_group_115_000033_relaxed.cif,-0.726485,Tb2Y2U3Sb7_group_115_000033,6.0,1.6903085094570331
CrystalFormer-mp20,formula_Tb2O_group_36_000129_relaxed.cif,-0.0006342828,-0.6042339255537668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2O_group_36_000129_relaxed.cif,-2.3974144,Tb2O_group_36_000129,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Tb2NdGdY2Zn5W(SO3)2_group_107_000099_relaxed.cif,-7.617846e-05,-6.175159822905928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2NdGdY2Zn5W(SO3)2_group_107_000099_relaxed.cif,-1.7230148,Tb2NdGdY2Zn5W(SO3)2_group_107_000099,3.75,1.8674849396983098
CrystalFormer-mp20,formula_Th8Bi_group_193_000166_relaxed.cif,-2.7697533e-05,-2.4061266261503342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th8Bi_group_193_000166_relaxed.cif,0.01737824,Th8Bi_group_193_000166,8.0,3.265986323710904
CrystalFormer-mp20,formula_Tb2ErS_group_36_000120_relaxed.cif,-0.0013448782,-0.2059998659974349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2ErS_group_36_000120_relaxed.cif,-1.1114713,Tb2ErS_group_36_000120,2.0,1.224744871391589
CrystalFormer-mp20,formula_TeMoSe_group_164_000125_relaxed.cif,-0.00015129894,-4.532182841012906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMoSe_group_164_000125_relaxed.cif,-0.362797,TeMoSe_group_164_000125,3.0,0.0
CrystalFormer-mp20,formula_TeMo4Se5_group_156_000164_relaxed.cif,0.16259694,-3.7528604263361376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMo4Se5_group_156_000164_relaxed.cif,0.18713635,TeMo4Se5_group_156_000164,2.6,1.3564659966250538
CrystalFormer-mp20,formula_TbIn8Cu_group_164_000326_relaxed.cif,-0.00091192126,-1.4407002964469804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbIn8Cu_group_164_000326_relaxed.cif,-0.1141801,TbIn8Cu_group_164_000326,5.2,1.4696938456699067
CrystalFormer-mp20,formula_Ti2RuC2_group_55_000008_relaxed.cif,-0.0009236671,-2.167137311703705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2RuC2_group_55_000008_relaxed.cif,-0.37166607,Ti2RuC2_group_55_000008,4.8,0.9797958971132713
CrystalFormer-mp20,formula_Th(SiTc)2_group_65_000025_relaxed.cif,0.0008352101,-2.0377222065995246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(SiTc)2_group_65_000025_relaxed.cif,-0.41527653,Th(SiTc)2_group_65_000025,3.2,0.9797958971132713
CrystalFormer-mp20,formula_TbS_group_36_000013_relaxed.cif,0.005629789,-0.7442912728173148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbS_group_36_000013_relaxed.cif,-2.0114124,TbS_group_36_000013,4.0,0.0
CrystalFormer-mp20,formula_Te2Mo_group_187_000119_relaxed.cif,-0.0014836416,-6.4661134667964095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te2Mo_group_187_000119_relaxed.cif,-0.4149964,Te2Mo_group_187_000119,6.0,0.0
CrystalFormer-mp20,formula_Tb2U4PdPtC10_group_65_000069_relaxed.cif,0.00075278804,-1.4214417384032207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2U4PdPtC10_group_65_000069_relaxed.cif,-0.15146542,Tb2U4PdPtC10_group_65_000069,3.3333333333333335,1.6996731711975948
CrystalFormer-mp20,formula_TaS6_group_194_000730_relaxed.cif,-0.00085108355,-7.399869526666293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaS6_group_194_000730_relaxed.cif,-0.42449692,TaS6_group_194_000730,2.5714285714285716,3.849198167230709
CrystalFormer-mp20,formula_ThB6_group_191_000057_relaxed.cif,-0.0015410595,-8.48756910288592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThB6_group_191_000057_relaxed.cif,-0.45423147,ThB6_group_191_000057,6.0,2.449489742783178
CrystalFormer-mp20,formula_Ti2RuN_group_123_000026_relaxed.cif,-0.0013935119,-2.834373411970008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2RuN_group_123_000026_relaxed.cif,-1.0248889,Ti2RuN_group_123_000026,7.0,3.3166247903554
CrystalFormer-mp20,formula_ThCuP_group_129_000083_relaxed.cif,-0.0005275309,-1.280401699035659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThCuP_group_129_000083_relaxed.cif,-0.94558716,ThCuP_group_129_000083,10.0,1.4142135623730951
CrystalFormer-mp20,formula_ThSe3_group_148_000246_relaxed.cif,-0.0017425157,-4.6657165928542375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThSe3_group_148_000246_relaxed.cif,-0.9477594,ThSe3_group_148_000246,7.5,0.8660254037844386
CrystalFormer-mp20,formula_Th2CoRu6_group_162_000024_relaxed.cif,0.00036465377,-1.7715704198097595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2CoRu6_group_162_000024_relaxed.cif,-0.019371301,Th2CoRu6_group_162_000024,6.0,4.242640687119285
CrystalFormer-mp20,formula_Tb(Al2Ga3)2_group_71_000113_relaxed.cif,-0.00067230314,-1.7728540992305677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb(Al2Ga3)2_group_71_000113_relaxed.cif,-0.23447815,Tb(Al2Ga3)2_group_71_000113,5.2727272727272725,3.7195040991779593
CrystalFormer-mp20,formula_TaBi5Te2SeS8_group_160_000223_relaxed.cif,0.0015151128,-9.862267857353023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaBi5Te2SeS8_group_160_000223_relaxed.cif,-0.46147668,TaBi5Te2SeS8_group_160_000223,4.1875,1.87812240016459
CrystalFormer-mp20,formula_ThRu2_group_136_000085_relaxed.cif,0.0017922483,-0.9563100944810714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThRu2_group_136_000085_relaxed.cif,-0.3554951,ThRu2_group_136_000085,6.0,1.4142135623730951
CrystalFormer-mp20,formula_TbSm3CuSiGeAs2P_group_38_000174_relaxed.cif,-0.00087861717,-2.393089138116046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSm3CuSiGeAs2P_group_38_000174_relaxed.cif,-0.9159597,TbSm3CuSiGeAs2P_group_38_000174,3.3,1.7349351572897473
CrystalFormer-mp20,formula_ThO4_group_139_000842_relaxed.cif,0.0017276742,-2.8367258144106966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThO4_group_139_000842_relaxed.cif,-2.1140926,ThO4_group_139_000842,2.4,2.8
CrystalFormer-mp20,formula_TaTi2AlFe_group_127_000091_relaxed.cif,-0.0007825978,-4.765308992078487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaTi2AlFe_group_127_000091_relaxed.cif,-0.038394883,TaTi2AlFe_group_127_000091,4.8,3.919183588453085
CrystalFormer-mp20,formula_Tb3SmDy5HoSi2Ge12As_group_38_000176_relaxed.cif,-0.00029597804,-2.37947838061067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb3SmDy5HoSi2Ge12As_group_38_000176_relaxed.cif,-0.60566556,Tb3SmDy5HoSi2Ge12As_group_38_000176,4.4,2.039607805437114
CrystalFormer-mp20,formula_TaAl5_group_118_000002_relaxed.cif,0.00057987124,-2.0944120891126383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaAl5_group_118_000002_relaxed.cif,-0.18849793,TaAl5_group_118_000002,7.333333333333333,2.211083193570267
CrystalFormer-mp20,formula_TaZnWO12_group_146_000042_relaxed.cif,0.997717,-0.8277976812387358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaZnWO12_group_146_000042_relaxed.cif,-1.0518737,TaZnWO12_group_146_000042,1.8,1.7204650534085248
CrystalFormer-mp20,formula_Th8SbRu2_group_193_000067_relaxed.cif,0.0008444488,-6.390344096779828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th8SbRu2_group_193_000067_relaxed.cif,-0.46409038,Th8SbRu2_group_193_000067,4.545454545454546,1.9241827716833388
CrystalFormer-mp20,formula_Ti2NbNOF_group_2_000138_relaxed.cif,-0.0004971586,-0.6268041283158974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2NbNOF_group_2_000138_relaxed.cif,-2.1965363,Ti2NbNOF_group_2_000138,3.3333333333333335,0.74535599249993
CrystalFormer-mp20,formula_TbS2_group_59_000004_relaxed.cif,-0.00086257607,-12.116622567304905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbS2_group_59_000004_relaxed.cif,-0.5205188,TbS2_group_59_000004,4.0,0.0
CrystalFormer-mp20,formula_TbS4_group_139_000657_relaxed.cif,-0.0010200627,-3.002838900298837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbS4_group_139_000657_relaxed.cif,-1.2290552,TbS4_group_139_000657,6.4,0.7999999999999999
CrystalFormer-mp20,formula_Ti10AlGe5_group_97_000012_relaxed.cif,-0.0004144013,-2.3572985657308842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti10AlGe5_group_97_000012_relaxed.cif,-0.64036304,Ti10AlGe5_group_97_000012,8.0,1.5811388300841898
CrystalFormer-mp20,formula_Tb2N2O_group_36_000074_relaxed.cif,0.9996278,-4.4216743624476775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2N2O_group_36_000074_relaxed.cif,-1.8015827,Tb2N2O_group_36_000074,2.4,1.3564659966250534
CrystalFormer-mp20,formula_TbCuGe2_group_129_000237_relaxed.cif,0.00016952306,-8.3638964129942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbCuGe2_group_129_000237_relaxed.cif,-0.5881586,TbCuGe2_group_129_000237,7.0,3.3166247903554
CrystalFormer-mp20,formula_ThTe4_group_139_000665_relaxed.cif,-0.0010966696,-0.570934269492924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThTe4_group_139_000665_relaxed.cif,-1.0072753,ThTe4_group_139_000665,3.2,2.4
CrystalFormer-mp20,formula_TbZn6_group_160_000014_relaxed.cif,-0.0024834163,-2.10605925112258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbZn6_group_160_000014_relaxed.cif,-0.24127579,TbZn6_group_160_000014,6.0,0.6546536707079771
CrystalFormer-mp20,formula_Tb2Al4Zn2CuAg2_group_99_000029_relaxed.cif,-2.8252602e-05,-2.258997833138387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Al4Zn2CuAg2_group_99_000029_relaxed.cif,-0.3929028,Tb2Al4Zn2CuAg2_group_99_000029,6.0,3.1622776601683795
CrystalFormer-mp20,formula_Tb2CeSm3Dy2AlZnGa6Cu2Ge2Pd_group_25_000094_relaxed.cif,-0.00044393912,-3.85898580935881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2CeSm3Dy2AlZnGa6Cu2Ge2Pd_group_25_000094_relaxed.cif,-0.5527272,Tb2CeSm3Dy2AlZnGa6Cu2Ge2Pd_group_25_000094,3.4,1.9849433241279208
CrystalFormer-mp20,formula_Tb2Er2ZnCdS3_group_36_000088_relaxed.cif,-0.0020775497,-0.0876154079663813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Er2ZnCdS3_group_36_000088_relaxed.cif,-1.5216345,Tb2Er2ZnCdS3_group_36_000088,3.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_Te4Mo2Se7S_group_156_000118_relaxed.cif,0.00030520558,-8.034722386002537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te4Mo2Se7S_group_156_000118_relaxed.cif,-0.39477617,Te4Mo2Se7S_group_156_000118,4.357142857142857,2.3484688889676564
CrystalFormer-mp20,formula_Ta_group_227_000055_relaxed.cif,0.000748042,-2.078146617448433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta_group_227_000055_relaxed.cif,1.98914,Ta_group_227_000055,4.0,0.0
CrystalFormer-mp20,formula_Tb4Ga8CuNi2_group_25_000045_relaxed.cif,-0.0015039109,-3.904973624500817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb4Ga8CuNi2_group_25_000045_relaxed.cif,-0.36361763,Tb4Ga8CuNi2_group_25_000045,3.142857142857143,1.846121140474298
CrystalFormer-mp20,formula_ThPIrSe2_group_4_000070_relaxed.cif,0.0034957677,-7.339900455546791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThPIrSe2_group_4_000070_relaxed.cif,-1.1454335,ThPIrSe2_group_4_000070,3.4,2.0591260281974
CrystalFormer-mp20,formula_Ta6Ti4AlSiGe2Mo(AsS)2_group_38_000271_relaxed.cif,-7.575005e-05,-1.6189562268951223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta6Ti4AlSiGe2Mo(AsS)2_group_38_000271_relaxed.cif,-0.6669104,Ta6Ti4AlSiGe2Mo(AsS)2_group_38_000271,4.7368421052631575,2.3584585792008506
CrystalFormer-mp20,formula_TaAlO4_group_4_000081_relaxed.cif,0.9972334,-0.2792127452950982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaAlO4_group_4_000081_relaxed.cif,-3.4983294,TaAlO4_group_4_000081,3.0,1.0
CrystalFormer-mp20,formula_TbYAl3(GaFe)3_group_160_000036_relaxed.cif,-0.0005072914,-3.321196299744185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbYAl3(GaFe)3_group_160_000036_relaxed.cif,-0.38161206,TbYAl3(GaFe)3_group_160_000036,4.909090909090909,3.7526849891909624
CrystalFormer-mp20,formula_Tb4YSi5_group_38_000201_relaxed.cif,-0.0003393665,-2.6438151198522952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb4YSi5_group_38_000201_relaxed.cif,-0.6740005,Tb4YSi5_group_38_000201,2.9,1.4456832294800963
CrystalFormer-mp20,formula_TbLuMg2_group_38_000211_relaxed.cif,-0.0011742413,-1.7588756628900324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbLuMg2_group_38_000211_relaxed.cif,0.0007407218,TbLuMg2_group_38_000211,6.0,2.449489742783178
CrystalFormer-mp20,formula_Tb2Ce3Sm2Zn3CuS3O_group_107_000095_relaxed.cif,-4.0747225e-05,-2.8647718396967914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Ce3Sm2Zn3CuS3O_group_107_000095_relaxed.cif,-1.1411576,Tb2Ce3Sm2Zn3CuS3O_group_107_000095,3.4,2.388863048955855
CrystalFormer-mp20,formula_Tb2SmAl2Ga5_group_44_000118_relaxed.cif,-0.00036772713,-2.87985088898529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2SmAl2Ga5_group_44_000118_relaxed.cif,-0.5711232,Tb2SmAl2Ga5_group_44_000118,4.8,2.3151673805580453
CrystalFormer-mp20,formula_TbSm2Al2Ag3_group_8_000226_relaxed.cif,0.0011182949,-1.3496552331871068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSm2Al2Ag3_group_8_000226_relaxed.cif,-0.35417396,TbSm2Al2Ag3_group_8_000226,5.0,2.0615528128088303
CrystalFormer-mp20,formula_TbTmAlZnInGa3Cu_group_107_000094_relaxed.cif,-0.0005370267,-2.1644605570787183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbTmAlZnInGa3Cu_group_107_000094_relaxed.cif,-0.34341946,TbTmAlZnInGa3Cu_group_107_000094,4.444444444444445,2.8717439962933526
CrystalFormer-mp20,formula_Ta6Nb8AlFe4Re2AgC2_group_65_000096_relaxed.cif,0.001194492,-5.59432392081167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta6Nb8AlFe4Re2AgC2_group_65_000096_relaxed.cif,0.015923321,Ta6Nb8AlFe4Re2AgC2_group_65_000096,4.166666666666667,3.0368111930481
CrystalFormer-mp20,formula_TbGa7_group_44_000104_relaxed.cif,-0.00079632923,-1.0009215159257403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbGa7_group_44_000104_relaxed.cif,-0.3006007,TbGa7_group_44_000104,7.75,2.680951323690902
CrystalFormer-mp20,formula_Te(MoSe2)5_group_156_000099_relaxed.cif,0.0013956949,-1.5647774783114488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te(MoSe2)5_group_156_000099_relaxed.cif,-0.71812713,Te(MoSe2)5_group_156_000099,3.125,1.8157298807917437
CrystalFormer-mp20,formula_TbDyS2_group_36_000064_relaxed.cif,0.0041643716,-0.5116498968862525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbDyS2_group_36_000064_relaxed.cif,-1.9914107,TbDyS2_group_36_000064,4.0,0.0
CrystalFormer-mp20,formula_Th(FeGe2)2_group_119_000073_relaxed.cif,-0.00047133118,-1.6820804375120693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(FeGe2)2_group_119_000073_relaxed.cif,-0.05919619,Th(FeGe2)2_group_119_000073,4.0,2.9760952365713798
CrystalFormer-mp20,formula_TbSmDy2AlZn2Ga3CuPd2_group_25_000060_relaxed.cif,-0.000971999,-3.5665710388958463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSmDy2AlZn2Ga3CuPd2_group_25_000060_relaxed.cif,-0.5924204,TbSmDy2AlZn2Ga3CuPd2_group_25_000060,4.615384615384615,2.058321255424562
CrystalFormer-mp20,formula_Th2Si5_group_187_000123_relaxed.cif,0.000916522,-1.3224112501628194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2Si5_group_187_000123_relaxed.cif,-0.42397174,Th2Si5_group_187_000123,4.0,2.449489742783178
CrystalFormer-mp20,formula_TbSm_group_166_000666_relaxed.cif,-0.0002921261,-0.275185684405893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSm_group_166_000666_relaxed.cif,0.076296374,TbSm_group_166_000666,6.0,0.0
CrystalFormer-mp20,formula_Ti(InN4)2_group_164_000416_relaxed.cif,1.6793609e-05,-14.627787980354832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti(InN4)2_group_164_000416_relaxed.cif,0.39302507,Ti(InN4)2_group_164_000416,3.8181818181818183,1.9917183909278766
CrystalFormer-mp20,formula_ThC4_group_71_000035_relaxed.cif,0.00024854764,-14.133988482704297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThC4_group_71_000035_relaxed.cif,0.03830923,ThC4_group_71_000035,3.6,3.2000000000000006
CrystalFormer-mp20,formula_Te4W(SeS)2_group_164_000367_relaxed.cif,-0.00034372136,-3.5260900938339894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te4W(SeS)2_group_164_000367_relaxed.cif,-0.09535827,Te4W(SeS)2_group_164_000367,7.111111111111111,2.5579698740491863
CrystalFormer-mp20,formula_Tc3Ge_group_189_000083_relaxed.cif,0.0013465285,-2.6963947662961343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tc3Ge_group_189_000083_relaxed.cif,0.35168132,Tc3Ge_group_189_000083,4.5,0.8660254037844386
CrystalFormer-mp20,formula_Tb2NbO_group_36_000059_relaxed.cif,-9.128451e-05,-3.599332889499048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2NbO_group_36_000059_relaxed.cif,-1.4166142,Tb2NbO_group_36_000059,1.25,0.4330127018922193
CrystalFormer-mp20,formula_TbDy3UCr2Fe14Si3B8_group_35_000007_relaxed.cif,-0.0002995357,-3.4790862701966105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbDy3UCr2Fe14Si3B8_group_35_000007_relaxed.cif,-0.392901,TbDy3UCr2Fe14Si3B8_group_35_000007,4.612903225806452,3.0971101968254082
CrystalFormer-mp20,formula_Ti2ReOs_group_225_000458_relaxed.cif,-0.0014169961,-2.3882943729329e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2ReOs_group_225_000458_relaxed.cif,-0.5585309,Ti2ReOs_group_225_000458,8.0,0.0
CrystalFormer-mp20,formula_TbHoSnSb2Pt_group_38_000226_relaxed.cif,-0.0019794814,-1.5505210025926404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbHoSnSb2Pt_group_38_000226_relaxed.cif,-0.9094044,TbHoSnSb2Pt_group_38_000226,4.0,2.0816659994661326
CrystalFormer-mp20,formula_Tb2Nd2SmAl2Ga5_group_44_000031_relaxed.cif,-0.00034029782,-1.1491516650595643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Nd2SmAl2Ga5_group_44_000031_relaxed.cif,-0.45352298,Tb2Nd2SmAl2Ga5_group_44_000031,5.333333333333333,2.2484562605386733
CrystalFormer-mp20,formula_TbSmDy7ErAl33_group_160_000000_relaxed.cif,0.0002894327,-4.191840917726823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSmDy7ErAl33_group_160_000000_relaxed.cif,-0.2801214,TbSmDy7ErAl33_group_160_000000,5.1395348837209305,1.0248402110014279
CrystalFormer-mp20,formula_Tb(MoS2)3_group_160_000065_relaxed.cif,-0.00084973127,-1.5809543379338875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb(MoS2)3_group_160_000065_relaxed.cif,-1.2313738,Tb(MoS2)3_group_160_000065,2.1,0.8306623862918076
CrystalFormer-mp20,formula_Th2Pb3_group_193_000147_relaxed.cif,0.00040636584,-0.8926384864336947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2Pb3_group_193_000147_relaxed.cif,-0.2737003,Th2Pb3_group_193_000147,6.8,0.9797958971132713
CrystalFormer-mp20,formula_Ti2NiS2_group_58_000031_relaxed.cif,0.0018141344,-1.1113304580561565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2NiS2_group_58_000031_relaxed.cif,-1.2556947,Ti2NiS2_group_58_000031,2.4,1.3564659966250538
CrystalFormer-mp20,formula_Tb2ThMg2_group_65_000164_relaxed.cif,-0.0002584271,-3.1494875383080445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2ThMg2_group_65_000164_relaxed.cif,0.013583481,Tb2ThMg2_group_65_000164,9.6,1.4966629547095764
CrystalFormer-mp20,formula_Tb2Ce5YAsSO2_group_107_000115_relaxed.cif,-0.00027243048,-2.3466161018392406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Ce5YAsSO2_group_107_000115_relaxed.cif,-1.6340925,Tb2Ce5YAsSO2_group_107_000115,2.4166666666666665,1.70579079087156
CrystalFormer-mp20,formula_Ti2FeB4(MoW)2_group_10_000058_relaxed.cif,-0.00040122494,-2.012516647366031e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2FeB4(MoW)2_group_10_000058_relaxed.cif,-0.54170096,Ti2FeB4(MoW)2_group_10_000058,3.8181818181818183,1.8497263590341642
CrystalFormer-mp20,formula_TaCuRe2Si3_group_46_000013_relaxed.cif,7.987022e-06,-1.7420913737056325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaCuRe2Si3_group_46_000013_relaxed.cif,-0.31817842,TaCuRe2Si3_group_46_000013,4.285714285714286,1.6659862556700855
CrystalFormer-mp20,formula_TbTmGa3Cu_group_26_000025_relaxed.cif,-0.0008378662,-2.4202717003947134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbTmGa3Cu_group_26_000025_relaxed.cif,-0.5224872,TbTmGa3Cu_group_26_000025,3.1666666666666665,1.4624940645653537
CrystalFormer-mp20,formula_TbTmGa5Cu_group_25_000005_relaxed.cif,-0.00030744448,-2.182463594114121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbTmGa5Cu_group_25_000005_relaxed.cif,-0.45247683,TbTmGa5Cu_group_25_000005,4.625,2.912795049432761
CrystalFormer-mp20,formula_Tb_group_62_000392_relaxed.cif,-0.00078910217,-0.3922495470976337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb_group_62_000392_relaxed.cif,0.022143647,Tb_group_62_000392,12.0,0.0
CrystalFormer-mp20,formula_Tb4Ni_group_136_000036_relaxed.cif,-0.00095429644,-1.6974810715594528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb4Ni_group_136_000036_relaxed.cif,-0.08055445,Tb4Ni_group_136_000036,1.6,1.2
CrystalFormer-mp20,formula_Tb(ZnS2)2_group_186_000068_relaxed.cif,0.99965644,-0.5718285531210733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb(ZnS2)2_group_186_000068_relaxed.cif,-1.6068953,Tb(ZnS2)2_group_186_000068,3.2857142857142856,1.3850513878332367
CrystalFormer-mp20,formula_TbZnGa10_group_191_000127_relaxed.cif,8.238852e-05,-1.2531231375289054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbZnGa10_group_191_000127_relaxed.cif,-0.2115897,TbZnGa10_group_191_000127,6.333333333333333,2.68741924943285
CrystalFormer-mp20,formula_TbCeNd2CuO3_group_26_000037_relaxed.cif,0.0014669895,-1.707344156698158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbCeNd2CuO3_group_26_000037_relaxed.cif,-2.4565933,TbCeNd2CuO3_group_26_000037,3.375,1.4086784586980805
CrystalFormer-mp20,formula_Ti2NbVCr3Si28_group_3_000002_relaxed.cif,0.00023023784,-1.940026023210442e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2NbVCr3Si28_group_3_000002_relaxed.cif,-0.04548876,Ti2NbVCr3Si28_group_3_000002,4.942857142857143,1.2860317068487885
CrystalFormer-mp20,formula_Te3Pt_group_148_000151_relaxed.cif,-0.00061883405,-1.3167740524327214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te3Pt_group_148_000151_relaxed.cif,-0.053551078,Te3Pt_group_148_000151,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Tb2ErS2_group_12_000244_relaxed.cif,0.01043909,-2.2924030787766783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2ErS2_group_12_000244_relaxed.cif,-1.8308853,Tb2ErS2_group_12_000244,4.4,1.3564659966250536
CrystalFormer-mp20,formula_TbS6_group_166_000518_relaxed.cif,0.004584372,-2.615533369584702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbS6_group_166_000518_relaxed.cif,-1.1981417,TbS6_group_166_000518,2.5714285714285716,1.39970842444753
CrystalFormer-mp20,formula_TcO4_group_88_000023_relaxed.cif,0.99853456,-7.716588734581191e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TcO4_group_88_000023_relaxed.cif,-1.8024737,TcO4_group_88_000023,1.6,1.2
CrystalFormer-mp20,formula_Th3Pt4_group_189_000216_relaxed.cif,-0.00043578818,-1.3487931510335731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th3Pt4_group_189_000216_relaxed.cif,-1.2172544,Th3Pt4_group_189_000216,6.0,2.6186146828319083
CrystalFormer-mp20,formula_Tb2Ce2AlCu3_group_99_000038_relaxed.cif,-0.0002245009,-2.664229319169668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Ce2AlCu3_group_99_000038_relaxed.cif,-0.09454941,Tb2Ce2AlCu3_group_99_000038,7.375,2.2325713874364688
CrystalFormer-mp20,formula_Th2Fe9_group_164_000046_relaxed.cif,0.0003777556,-2.944639592321528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2Fe9_group_164_000046_relaxed.cif,0.31456983,Th2Fe9_group_164_000046,6.363636363636363,4.33322737738654
CrystalFormer-mp20,formula_Ti15FeS24_group_10_000092_relaxed.cif,0.00041517615,-1.7031460377313484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti15FeS24_group_10_000092_relaxed.cif,-1.6570477,Ti15FeS24_group_10_000092,3.85,1.49248115565993
CrystalFormer-mp20,formula_Ti12Al10Cu3Sn_group_123_000442_relaxed.cif,-0.00034939498,-4.469502369973764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti12Al10Cu3Sn_group_123_000442_relaxed.cif,0.058130473,Ti12Al10Cu3Sn_group_123_000442,4.769230769230769,3.377615138476946
CrystalFormer-mp20,formula_TaZnCrN_group_216_000170_relaxed.cif,-0.00045749545,-10.73022922270004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaZnCrN_group_216_000170_relaxed.cif,0.64339983,TaZnCrN_group_216_000170,8.0,0.0
CrystalFormer-mp20,formula_TeMoSe3S2_group_156_000179_relaxed.cif,0.0005722381,-1.4188598700920458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMoSe3S2_group_156_000179_relaxed.cif,-0.55639267,TeMoSe3S2_group_156_000179,4.285714285714286,2.762725657973388
CrystalFormer-mp20,formula_Tc_group_227_000052_relaxed.cif,-0.0013588183,-2.6492279542800987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tc_group_227_000052_relaxed.cif,2.1362088,Tc_group_227_000052,4.0,0.0
CrystalFormer-mp20,formula_Th(FeO3)4_group_204_000011_relaxed.cif,-0.0027999356,-3.26899597146713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(FeO3)4_group_204_000011_relaxed.cif,-1.6592138,Th(FeO3)4_group_204_000011,3.5294117647058822,2.703323598370837
CrystalFormer-mp20,formula_Ti12Al6Cu3Sn_group_123_000098_relaxed.cif,-0.0004273206,-7.027793859439622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti12Al6Cu3Sn_group_123_000098_relaxed.cif,-0.14072555,Ti12Al6Cu3Sn_group_123_000098,6.2727272727272725,3.0775110690565017
CrystalFormer-mp20,formula_Ti2InNi7_group_123_000001_relaxed.cif,-0.00032234937,-4.302682754654255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2InNi7_group_123_000001_relaxed.cif,0.087087795,Ti2InNi7_group_123_000001,7.4,1.7435595774162693
CrystalFormer-mp20,formula_TbCeIn3O3_group_36_000094_relaxed.cif,-0.0006207973,-0.7846092850677044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbCeIn3O3_group_36_000094_relaxed.cif,-2.0405092,TbCeIn3O3_group_36_000094,2.375,1.3169567191065923
CrystalFormer-mp20,formula_Th7Sb_group_193_000142_relaxed.cif,0.00013045594,-1.9180901227878244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th7Sb_group_193_000142_relaxed.cif,0.8907764,Th7Sb_group_193_000142,4.0,1.3228756555322954
CrystalFormer-mp20,formula_TbPr(US4)2_group_99_000011_relaxed.cif,0.0021758564,-5.142293761022233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbPr(US4)2_group_99_000011_relaxed.cif,-1.603386,TbPr(US4)2_group_99_000011,2.5833333333333335,1.9773017529507788
CrystalFormer-mp20,formula_TaO6_group_148_000187_relaxed.cif,0.00015345961,-2.187079338408127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaO6_group_148_000187_relaxed.cif,-1.3062624,TaO6_group_148_000187,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_TcN3_group_176_000002_relaxed.cif,0.00019116327,-16.986807067648353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TcN3_group_176_000002_relaxed.cif,0.5708513,TcN3_group_176_000002,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Ti2NiO5_group_123_000112_relaxed.cif,0.8853564,-8.92771341456846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2NiO5_group_123_000112_relaxed.cif,-2.0364826,Ti2NiO5_group_123_000112,5.0,4.58257569495584
CrystalFormer-mp20,formula_TbAl2_group_136_000055_relaxed.cif,7.816404e-05,-3.94428458974356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbAl2_group_136_000055_relaxed.cif,0.25898376,TbAl2_group_136_000055,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Te(MoSe3)2_group_156_000184_relaxed.cif,5.959347e-05,-3.964000838034028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te(MoSe3)2_group_156_000184_relaxed.cif,-0.1993662,Te(MoSe3)2_group_156_000184,3.4444444444444446,2.2662308949301266
CrystalFormer-mp20,formula_Ti2CuGe2_group_64_000052_relaxed.cif,0.000347808,-3.4293103392202697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2CuGe2_group_64_000052_relaxed.cif,-0.36914667,Ti2CuGe2_group_64_000052,4.4,1.9595917942265426
CrystalFormer-mp20,formula_ThTe_group_51_000006_relaxed.cif,-0.00043777376,-0.0217976440887739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThTe_group_51_000006_relaxed.cif,-1.2315558,ThTe_group_51_000006,6.0,0.0
CrystalFormer-mp20,formula_TbPr2NdAl27_group_99_000024_relaxed.cif,0.00032881275,-1.962249694004698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbPr2NdAl27_group_99_000024_relaxed.cif,-0.18129274,TbPr2NdAl27_group_99_000024,5.290322580645161,3.786167935773216
CrystalFormer-mp20,formula_Th4FeSi2_group_121_000047_relaxed.cif,0.00013806298,-2.396261862236741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th4FeSi2_group_121_000047_relaxed.cif,-0.4573431,Th4FeSi2_group_121_000047,4.0,3.927922024247863
CrystalFormer-mp20,formula_TbNdGdYS4_group_99_000065_relaxed.cif,-0.0018437803,-5.646003335093385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbNdGdYS4_group_99_000065_relaxed.cif,-1.9938848,TbNdGdYS4_group_99_000065,4.533333333333333,2.895206766747795
CrystalFormer-mp20,formula_TaS3_group_162_000015_relaxed.cif,0.99913716,-1.6807265379121104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaS3_group_162_000015_relaxed.cif,-1.0755036,TaS3_group_162_000015,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Te2W_group_187_000138_relaxed.cif,0.46965662,-2.1797724544586807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te2W_group_187_000138_relaxed.cif,-0.21284267,Te2W_group_187_000138,6.0,0.0
CrystalFormer-mp20,formula_TeMo2Se17S_group_156_000212_relaxed.cif,0.0008072145,-3.871106659406145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMo2Se17S_group_156_000212_relaxed.cif,-0.35176086,TeMo2Se17S_group_156_000212,2.619047619047619,1.70367083999984
CrystalFormer-mp20,formula_ThCl3_group_166_000661_relaxed.cif,2.1636486e-05,-4.990011893050276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThCl3_group_166_000661_relaxed.cif,-1.5977184,ThCl3_group_166_000661,6.0,0.0
CrystalFormer-mp20,formula_Tb4Er(TmGa7)2_group_44_000047_relaxed.cif,-0.0009148568,-1.5005704290300996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb4Er(TmGa7)2_group_44_000047_relaxed.cif,-0.59034765,Tb4Er(TmGa7)2_group_44_000047,4.761904761904762,2.180099646144685
CrystalFormer-mp20,formula_Tb2Pr3Nd2ThZnSi6OsCl2_group_38_000179_relaxed.cif,-6.823987e-05,-3.7787652685481374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Pr3Nd2ThZnSi6OsCl2_group_38_000179_relaxed.cif,-0.9315133,Tb2Pr3Nd2ThZnSi6OsCl2_group_38_000179,3.6666666666666665,2.054804667656326
CrystalFormer-mp20,formula_ThSe8_group_139_000479_relaxed.cif,0.0015323721,-0.7982048824369522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThSe8_group_139_000479_relaxed.cif,-0.8596209,ThSe8_group_139_000479,1.7777777777777777,2.199887763691481
CrystalFormer-mp20,formula_TbVOF_group_31_000075_relaxed.cif,7.984042e-05,-2.5006543956619445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbVOF_group_31_000075_relaxed.cif,-2.7724195,TbVOF_group_31_000075,3.25,1.920286436967152
CrystalFormer-mp20,formula_Tb2Ge3_group_43_000010_relaxed.cif,0.00060472265,-0.4673376204089517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Ge3_group_43_000010_relaxed.cif,-0.64714706,Tb2Ge3_group_43_000010,4.0,2.449489742783178
CrystalFormer-mp20,formula_Th2AlCu(SiGe)2_group_72_000069_relaxed.cif,0.00039279833,-2.8031386337575857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2AlCu(SiGe)2_group_72_000069_relaxed.cif,-0.509624,Th2AlCu(SiGe)2_group_72_000069,5.5,3.774917217635375
CrystalFormer-mp20,formula_Th2U2Si3Mo_group_187_000035_relaxed.cif,0.0007760301,-2.016669302942555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2U2Si3Mo_group_187_000035_relaxed.cif,-0.4098554,Th2U2Si3Mo_group_187_000035,3.25,1.7853571071357126
CrystalFormer-mp20,formula_Th2In8Sn_group_123_000257_relaxed.cif,0.00051134825,-1.570866221926907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2In8Sn_group_123_000257_relaxed.cif,-0.16597116,Th2In8Sn_group_123_000257,4.909090909090909,2.151301739308951
CrystalFormer-mp20,formula_Ti26Al2NiSn10Ge_group_10_000091_relaxed.cif,-0.00028554723,-3.848716197260243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti26Al2NiSn10Ge_group_10_000091_relaxed.cif,-0.3295849,Ti26Al2NiSn10Ge_group_10_000091,7.55,3.0162062263711347
CrystalFormer-mp20,formula_ThN12_group_194_000392_relaxed.cif,0.9989482,-1.8141281295008704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThN12_group_194_000392_relaxed.cif,-0.31279135,ThN12_group_194_000392,1.8461538461538463,2.9311629051165613
CrystalFormer-mp20,formula_TbY2Sb5_group_99_000057_relaxed.cif,-0.0013431907,-1.767689325009227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbY2Sb5_group_99_000057_relaxed.cif,-0.9415854,TbY2Sb5_group_99_000057,6.0,1.3693063937629153
CrystalFormer-mp20,formula_TaWS3_group_163_000019_relaxed.cif,0.0018238127,-5.71138790278158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaWS3_group_163_000019_relaxed.cif,0.16811323,TaWS3_group_163_000019,2.4,1.9595917942265424
CrystalFormer-mp20,formula_TbAs_group_62_000497_relaxed.cif,-0.0010102913,-0.2893635684926873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbAs_group_62_000497_relaxed.cif,-0.9774238,TbAs_group_62_000497,6.0,2.0
CrystalFormer-mp20,formula_Th_group_62_000282_relaxed.cif,0.0006469153,-0.9780886216525898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th_group_62_000282_relaxed.cif,0.67009795,Th_group_62_000282,2.0,0.0
CrystalFormer-mp20,formula_Ti2Al3C_group_123_000229_relaxed.cif,-0.0012130104,-9.80757791470674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Al3C_group_123_000229_relaxed.cif,0.19353896,Ti2Al3C_group_123_000229,8.0,2.449489742783178
CrystalFormer-mp20,formula_Tb4Sm2ZnCu2SiAg2Ge_group_38_000270_relaxed.cif,0.00055801123,-7.079777889194224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb4Sm2ZnCu2SiAg2Ge_group_38_000270_relaxed.cif,-0.40541154,Tb4Sm2ZnCu2SiAg2Ge_group_38_000270,3.5384615384615383,2.5302898774459273
CrystalFormer-mp20,formula_TbSm2Zn4S3_group_107_000063_relaxed.cif,-0.0023449883,-1.1579484717831925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSm2Zn4S3_group_107_000063_relaxed.cif,-1.4213445,TbSm2Zn4S3_group_107_000063,4.4,0.4898979485566356
CrystalFormer-mp20,formula_Tb2U2Ti2AlGa4Cu_group_115_000014_relaxed.cif,-0.00050342083,-0.1451492027531185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2U2Ti2AlGa4Cu_group_115_000014_relaxed.cif,-0.36390302,Tb2U2Ti2AlGa4Cu_group_115_000014,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Th(NiO2)2_group_71_000161_relaxed.cif,0.0005313456,-5.739089886195256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(NiO2)2_group_71_000161_relaxed.cif,-2.0359516,Th(NiO2)2_group_71_000161,4.571428571428571,0.9035079029052514
CrystalFormer-mp20,formula_Ta6Tc_group_223_000037_relaxed.cif,0.00037690997,-3.846753684542388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta6Tc_group_223_000037_relaxed.cif,-0.54970264,Ta6Tc_group_223_000037,3.4285714285714284,3.4992710611188254
CrystalFormer-mp20,formula_TbHoZn6_group_11_000088_relaxed.cif,-0.0014726222,-1.1177635218117437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbHoZn6_group_11_000088_relaxed.cif,-0.3585152,TbHoZn6_group_11_000088,6.125,2.521780125229002
CrystalFormer-mp20,formula_Tb3NiSn3_group_189_000026_relaxed.cif,0.0005343072,-7.156097516500084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb3NiSn3_group_189_000026_relaxed.cif,-0.7086283,Tb3NiSn3_group_189_000026,3.4285714285714284,2.3211538298959886
CrystalFormer-mp20,formula_TbSb_group_64_000041_relaxed.cif,-0.001215972,-0.1133779007810757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSb_group_64_000041_relaxed.cif,-1.23988,TbSb_group_64_000041,5.0,0.0
CrystalFormer-mp20,formula_Tb2NpAl11_group_123_000293_relaxed.cif,0.0006506145,-3.050512801000292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2NpAl11_group_123_000293_relaxed.cif,-0.25484148,Tb2NpAl11_group_123_000293,5.857142857142857,2.6147150311033034
CrystalFormer-mp20,formula_Tb4U2Tl2Cr4AsS14_group_38_000038_relaxed.cif,-0.00035792217,-3.357423218919928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb4U2Tl2Cr4AsS14_group_38_000038_relaxed.cif,-1.3464651,Tb4U2Tl2Cr4AsS14_group_38_000038,2.814814814814815,1.6785583990555049
CrystalFormer-mp20,formula_ThSe4_group_141_000037_relaxed.cif,-0.00010664016,-2.977470651261602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThSe4_group_141_000037_relaxed.cif,-1.0857143,ThSe4_group_141_000037,3.2,0.39999999999999997
CrystalFormer-mp20,formula_TeMo2Se7S2_group_156_000068_relaxed.cif,0.00021326542,-5.248402214491352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMo2Se7S2_group_156_000068_relaxed.cif,-0.6000353,TeMo2Se7S2_group_156_000068,4.166666666666667,1.6749792701868151
CrystalFormer-mp20,formula_TbSiGe2_group_65_000064_relaxed.cif,0.00021028519,-0.7512029493601787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSiGe2_group_65_000064_relaxed.cif,-0.43417636,TbSiGe2_group_65_000064,4.5,0.8660254037844386
CrystalFormer-mp20,formula_Tb5Al2(Ga4Au)2_group_44_000029_relaxed.cif,-2.4147332e-05,-1.757965829472072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb5Al2(Ga4Au)2_group_44_000029_relaxed.cif,-0.6780597,Tb5Al2(Ga4Au)2_group_44_000029,5.117647058823529,2.3233432538978236
CrystalFormer-mp20,formula_TbTiO_group_31_000073_relaxed.cif,-0.001439821,-0.2344422970054694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbTiO_group_31_000073_relaxed.cif,-1.979186,TbTiO_group_31_000073,3.0,0.0
CrystalFormer-mp20,formula_Tb3ZnIn(Ga2Cu)2_group_186_000097_relaxed.cif,-0.0011059456,-1.7859786438081833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb3ZnIn(Ga2Cu)2_group_186_000097_relaxed.cif,-0.44864765,Tb3ZnIn(Ga2Cu)2_group_186_000097,5.0,2.1447610589527217
CrystalFormer-mp20,formula_Tb2SmZn11_group_25_000010_relaxed.cif,-0.0016490594,-2.381761135852725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2SmZn11_group_25_000010_relaxed.cif,-0.1032807,Tb2SmZn11_group_25_000010,3.2857142857142856,1.905952009160905
CrystalFormer-mp20,formula_TbInCu2Sn4PbAu_group_186_000088_relaxed.cif,0.0008989535,-0.9036853181506042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbInCu2Sn4PbAu_group_186_000088_relaxed.cif,-0.23701295,TbInCu2Sn4PbAu_group_186_000088,3.6,1.8547236990991407
CrystalFormer-mp20,formula_TeMo2Se15_group_156_000101_relaxed.cif,0.15164554,-4.392944251740253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMo2Se15_group_156_000101_relaxed.cif,-0.39370894,TeMo2Se15_group_156_000101,3.4444444444444446,1.2570787221094177
CrystalFormer-mp20,formula_TeMoSe6_group_156_000091_relaxed.cif,0.0063129067,-3.5233230246946974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMoSe6_group_156_000091_relaxed.cif,-0.015439555,TeMoSe6_group_156_000091,3.5625,1.8360538526960477
CrystalFormer-mp20,formula_ThN3_group_176_000032_relaxed.cif,-0.00057150796,-4.430547423213634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThN3_group_176_000032_relaxed.cif,-0.43820414,ThN3_group_176_000032,3.0,1.7320508075688772
CrystalFormer-mp20,formula_TbCePrAl4Cu3_group_99_000040_relaxed.cif,0.00022530556,-2.263974688953971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbCePrAl4Cu3_group_99_000040_relaxed.cif,-0.3870352,TbCePrAl4Cu3_group_99_000040,3.4,1.9595917942265424
CrystalFormer-mp20,formula_Tc2Ge_group_189_000074_relaxed.cif,0.0010594577,-2.2666155947862623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tc2Ge_group_189_000074_relaxed.cif,-0.084912285,Tc2Ge_group_189_000074,9.333333333333334,2.8674417556808756
CrystalFormer-mp20,formula_Te3MoS_group_164_000157_relaxed.cif,0.19999607,-2.902913848988076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te3MoS_group_164_000157_relaxed.cif,-0.90153825,Te3MoS_group_164_000157,4.8,1.4696938456699067
CrystalFormer-mp20,formula_TbSm(Al3Zn2)2_group_191_000095_relaxed.cif,-0.00071805343,-1.4579858500431324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSm(Al3Zn2)2_group_191_000095_relaxed.cif,-0.35893434,TbSm(Al3Zn2)2_group_191_000095,9.0,4.123105625617661
CrystalFormer-mp20,formula_Ti2Al3Fe_group_123_000252_relaxed.cif,9.256229e-05,-3.179389208189419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Al3Fe_group_123_000252_relaxed.cif,-0.39143485,Ti2Al3Fe_group_123_000252,7.666666666666667,2.8674417556808756
CrystalFormer-mp20,formula_Tb(SiW)2_group_71_000196_relaxed.cif,0.0027205348,-1.6965375237269695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb(SiW)2_group_71_000196_relaxed.cif,-0.14144596,Tb(SiW)2_group_71_000196,5.2,1.1661903789690602
CrystalFormer-mp20,formula_Ti2NiRu7_group_123_000158_relaxed.cif,-0.0012313686,-4.099782086589624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2NiRu7_group_123_000158_relaxed.cif,0.10946408,Ti2NiRu7_group_123_000158,6.0,2.756809750418044
CrystalFormer-mp20,formula_TbAlGa10_group_191_000135_relaxed.cif,-0.00073744357,-1.189335625069831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbAlGa10_group_191_000135_relaxed.cif,-0.20078248,TbAlGa10_group_191_000135,6.333333333333333,2.68741924943285
CrystalFormer-mp20,formula_Th4Si6OsRu6_group_229_000046_relaxed.cif,0.0006108582,-8.738013417675202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th4Si6OsRu6_group_229_000046_relaxed.cif,-0.78971195,Th4Si6OsRu6_group_229_000046,6.352941176470588,3.1797368827622545
CrystalFormer-mp20,formula_Ta7Al_group_127_000048_relaxed.cif,0.00069653615,-4.171958969539557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta7Al_group_127_000048_relaxed.cif,0.83191943,Ta7Al_group_127_000048,4.5,3.2015621187164243
CrystalFormer-mp20,formula_TeWSeS_group_164_000383_relaxed.cif,0.00180519,-5.2446510537589015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeWSeS_group_164_000383_relaxed.cif,-0.5553746,TeWSeS_group_164_000383,3.75,1.299038105676658
CrystalFormer-mp20,formula_TaSe6_group_162_000011_relaxed.cif,-0.0023609847,-3.4630218130653305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaSe6_group_162_000011_relaxed.cif,-0.62167025,TaSe6_group_162_000011,1.7142857142857142,1.7496355305594131
CrystalFormer-mp20,formula_TbHoS2_group_36_000128_relaxed.cif,-0.0031464286,-0.0174142328784199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbHoS2_group_36_000128_relaxed.cif,-2.2442305,TbHoS2_group_36_000128,5.0,1.0
CrystalFormer-mp20,formula_TeO2_group_13_000034_relaxed.cif,1.0011299,-1.0959180469856402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeO2_group_13_000034_relaxed.cif,-1.2915523,TeO2_group_13_000034,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_Tb2Pr4Ga_group_127_000145_relaxed.cif,-0.0013107136,-3.380377357779216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Pr4Ga_group_127_000145_relaxed.cif,-0.12703988,Tb2Pr4Ga_group_127_000145,2.0,1.3093073414159542
CrystalFormer-mp20,formula_Th(MgAl2)2_group_65_000130_relaxed.cif,0.0012528822,-3.3512792895510524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(MgAl2)2_group_65_000130_relaxed.cif,0.3188383,Th(MgAl2)2_group_65_000130,6.857142857142857,0.8329931278350431
CrystalFormer-mp20,formula_TbYMnWNO6_group_26_000035_relaxed.cif,0.999751,-4.6853629605613545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbYMnWNO6_group_26_000035_relaxed.cif,-2.1944788,TbYMnWNO6_group_26_000035,2.909090909090909,1.504813214295168
CrystalFormer-mp20,formula_ThAl2Ga7_group_44_000120_relaxed.cif,-0.0005112663,-2.221476026160815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThAl2Ga7_group_44_000120_relaxed.cif,-0.25187814,ThAl2Ga7_group_44_000120,6.2,2.1354156504062622
CrystalFormer-mp20,formula_Ti2AlOs_group_225_000952_relaxed.cif,-0.00096198544,-1.1731790730542988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2AlOs_group_225_000952_relaxed.cif,-0.59427243,Ti2AlOs_group_225_000952,8.0,0.0
CrystalFormer-mp20,formula_Tb2Al3Fe_group_99_000016_relaxed.cif,-0.0012845919,-2.666122844757357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Al3Fe_group_99_000016_relaxed.cif,-0.32776904,Tb2Al3Fe_group_99_000016,4.166666666666667,3.387066905483596
CrystalFormer-mp20,formula_Tb5AlZnCu2AgGe_group_25_000034_relaxed.cif,0.00079375133,-4.831041795081257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb5AlZnCu2AgGe_group_25_000034_relaxed.cif,-0.31182146,Tb5AlZnCu2AgGe_group_25_000034,2.8181818181818183,2.4796693994519736
CrystalFormer-mp20,formula_TbVCrWO5_group_26_000040_relaxed.cif,-0.00037664175,-8.803526887887257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbVCrWO5_group_26_000040_relaxed.cif,-1.7341896,TbVCrWO5_group_26_000040,3.4444444444444446,1.4229164972072998
CrystalFormer-mp20,formula_ThMg4_group_65_000017_relaxed.cif,0.0005736463,-2.220432174131872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThMg4_group_65_000017_relaxed.cif,0.26093003,ThMg4_group_65_000017,8.8,1.469693845669907
CrystalFormer-mp20,formula_Tb2U3Cu_group_193_000176_relaxed.cif,-0.00097255036,-1.059317988522867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2U3Cu_group_193_000176_relaxed.cif,0.1918014,Tb2U3Cu_group_193_000176,7.0,5.0
CrystalFormer-mp20,formula_ThU2Al(CuSi)2_group_115_000007_relaxed.cif,0.00025573373,-1.538526568473123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThU2Al(CuSi)2_group_115_000007_relaxed.cif,-0.25696522,ThU2Al(CuSi)2_group_115_000007,10.0,2.0
CrystalFormer-mp20,formula_TaS2_group_15_000372_relaxed.cif,0.0014525428,-7.46180036941156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaS2_group_15_000372_relaxed.cif,-1.241951,TaS2_group_15_000372,4.0,1.4142135623730951
CrystalFormer-mp20,formula_TaTiAl_group_216_000056_relaxed.cif,-0.0004862696,-4.120481601415369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaTiAl_group_216_000056_relaxed.cif,0.7570226,TaTiAl_group_216_000056,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Th10Pt_group_193_000069_relaxed.cif,0.00087532774,-1.0746032302631232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th10Pt_group_193_000069_relaxed.cif,-0.13342805,Th10Pt_group_193_000069,4.0,3.330301651638946
CrystalFormer-mp20,formula_TbHoS_group_36_000061_relaxed.cif,-0.0020319894,-0.0178879598126499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbHoS_group_36_000061_relaxed.cif,-1.5281708,TbHoS_group_36_000061,4.0,1.4142135623730951
CrystalFormer-mp20,formula_Th5Fe_group_193_000053_relaxed.cif,0.00066128373,-0.806609845149251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th5Fe_group_193_000053_relaxed.cif,-0.05127223,Th5Fe_group_193_000053,4.666666666666667,2.748737083745107
CrystalFormer-mp20,formula_Th(Ga2Si)2_group_71_000014_relaxed.cif,0.0015186444,-1.3370421227535094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(Ga2Si)2_group_71_000014_relaxed.cif,-0.267499,Th(Ga2Si)2_group_71_000014,6.0,2.449489742783178
CrystalFormer-mp20,formula_TeMo3Se17_group_156_000110_relaxed.cif,0.14263013,-5.077125452870937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMo3Se17_group_156_000110_relaxed.cif,-0.4207113,TeMo3Se17_group_156_000110,3.55,1.9868316486305526
CrystalFormer-mp20,formula_Tb(AlZn)2_group_107_000053_relaxed.cif,-0.000112339854,-5.118318411721998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb(AlZn)2_group_107_000053_relaxed.cif,-0.2824932,Tb(AlZn)2_group_107_000053,4.8,0.39999999999999997
CrystalFormer-mp20,formula_TbGa15_group_191_000013_relaxed.cif,-0.0015512928,-2.0133623231127906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbGa15_group_191_000013_relaxed.cif,-0.15676965,TbGa15_group_191_000013,5.75,3.766629793329841
CrystalFormer-mp20,formula_Tb2Th3CuPb2_group_193_000059_relaxed.cif,0.0018533841,-2.218474297194055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Th3CuPb2_group_193_000059_relaxed.cif,0.5685352,Tb2Th3CuPb2_group_193_000059,4.0,2.0
CrystalFormer-mp20,formula_TaP6_group_162_000022_relaxed.cif,0.002073083,-3.059711969115516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaP6_group_162_000022_relaxed.cif,0.22801843,TaP6_group_162_000022,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_Te3MoSe_group_187_000117_relaxed.cif,-0.00051416457,-1.8883942007181929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te3MoSe_group_187_000117_relaxed.cif,-0.20223564,Te3MoSe_group_187_000117,2.6,0.4898979485566356
CrystalFormer-mp20,formula_Tb2CuSi4_group_72_000067_relaxed.cif,0.00052314997,-1.1165357054488945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2CuSi4_group_72_000067_relaxed.cif,-0.5146589,Tb2CuSi4_group_72_000067,3.7142857142857144,2.312344865176949
CrystalFormer-mp20,formula_TbZnGa4_group_191_000059_relaxed.cif,-0.00036311895,-0.8499659106518851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbZnGa4_group_191_000059_relaxed.cif,0.022490308,TbZnGa4_group_191_000059,5.0,3.3166247903554
CrystalFormer-mp20,formula_Tb2Nd3SmYS5(ClO3)2_group_99_000044_relaxed.cif,0.007821254,-9.280049138523337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Nd3SmYS5(ClO3)2_group_99_000044_relaxed.cif,-2.3715565,Tb2Nd3SmYS5(ClO3)2_group_99_000044,3.9,1.9467922333931786
CrystalFormer-mp20,formula_TbSmTmAl3GaCu_group_38_000136_relaxed.cif,9.798631e-05,-2.638559239910677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSmTmAl3GaCu_group_38_000136_relaxed.cif,-0.44010025,TbSmTmAl3GaCu_group_38_000136,3.375,1.4947825928876748
CrystalFormer-mp20,formula_ThAlGaN_group_186_000066_relaxed.cif,0.00014486164,-1.8576635932912329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThAlGaN_group_186_000066_relaxed.cif,-0.3241033,ThAlGaN_group_186_000066,5.75,4.866980583482946
CrystalFormer-mp20,formula_Ti2Ge_group_136_000115_relaxed.cif,-0.000984896,-2.825300290698327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Ge_group_136_000115_relaxed.cif,-0.31799662,Ti2Ge_group_136_000115,9.333333333333334,0.9428090415820634
CrystalFormer-mp20,formula_TbDyCu2Te2S3O_group_107_000116_relaxed.cif,0.00032562762,-1.6443996940155876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbDyCu2Te2S3O_group_107_000116_relaxed.cif,-1.2326447,TbDyCu2Te2S3O_group_107_000116,4.4,2.0591260281974
CrystalFormer-mp20,formula_Th2Se3_group_167_000057_relaxed.cif,-0.00049910694,-1.845840535962873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2Se3_group_167_000057_relaxed.cif,-1.9963372,Th2Se3_group_167_000057,4.8,0.9797958971132713
CrystalFormer-mp20,formula_Tb2NdSmDyTmCuSi7Ge_group_38_000053_relaxed.cif,0.00025330856,-3.214684356839365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2NdSmDyTmCuSi7Ge_group_38_000053_relaxed.cif,-0.62588775,Tb2NdSmDyTmCuSi7Ge_group_38_000053,3.3333333333333335,1.0749676997731399
CrystalFormer-mp20,formula_TaCuSi3Os2_group_46_000008_relaxed.cif,-0.0009949915,-1.338544142657491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaCuSi3Os2_group_46_000008_relaxed.cif,-0.37397736,TaCuSi3Os2_group_46_000008,5.428571428571429,0.9035079029052513
CrystalFormer-mp20,formula_TbGd2YAlNO2_group_8_000069_relaxed.cif,0.0003575012,-0.4331499365648538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbGd2YAlNO2_group_8_000069_relaxed.cif,-2.2271543,TbGd2YAlNO2_group_8_000069,2.5,0.8660254037844386
CrystalFormer-mp20,formula_ThAl2(Ga2Si)2_group_71_000079_relaxed.cif,0.0013766587,-1.6686246341960047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThAl2(Ga2Si)2_group_71_000079_relaxed.cif,-0.23437467,ThAl2(Ga2Si)2_group_71_000079,6.444444444444445,2.2166597048066667
CrystalFormer-mp20,formula_TeMo2(Se2S)2_group_156_000172_relaxed.cif,-0.00066464394,-7.0124495049146365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMo2(Se2S)2_group_156_000172_relaxed.cif,-0.81632745,TeMo2(Se2S)2_group_156_000172,2.6666666666666665,2.0548046676563256
CrystalFormer-mp20,formula_TePNO3_group_4_000087_relaxed.cif,1.000876,-0.7073015319895092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TePNO3_group_4_000087_relaxed.cif,-1.466941,TePNO3_group_4_000087,1.6666666666666667,1.1055415967851332
CrystalFormer-mp20,formula_Te3Mo2Se7_group_156_000041_relaxed.cif,-0.00068647787,-4.574083217761743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te3Mo2Se7_group_156_000041_relaxed.cif,-0.2750078,Te3Mo2Se7_group_156_000041,3.4166666666666665,1.9346977943739834
CrystalFormer-mp20,formula_TbNdSmErCrW2S9_group_107_000090_relaxed.cif,-0.0010956228,-4.527824357611796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbNdSmErCrW2S9_group_107_000090_relaxed.cif,-1.4739373,TbNdSmErCrW2S9_group_107_000090,3.75,1.8874586088176875
CrystalFormer-mp20,formula_Tb2Nd2SmGe3_group_38_000246_relaxed.cif,0.0001392439,-2.617771656433902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Nd2SmGe3_group_38_000246_relaxed.cif,-0.51581484,Tb2Nd2SmGe3_group_38_000246,4.875,2.7810744326608736
CrystalFormer-mp20,formula_TaN2_group_9_000049_relaxed.cif,0.9987246,-3.833522225357664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaN2_group_9_000049_relaxed.cif,-0.79544616,TaN2_group_9_000049,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Th2Si3_group_47_000022_relaxed.cif,8.5406005e-05,-4.002423826734838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2Si3_group_47_000022_relaxed.cif,-0.045702055,Th2Si3_group_47_000022,3.2,1.6
CrystalFormer-mp20,formula_TbTmZnGaCuSn_group_186_000131_relaxed.cif,0.00042422488,-2.193212555370913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbTmZnGaCuSn_group_186_000131_relaxed.cif,-0.4362679,TbTmZnGaCuSn_group_186_000131,2.8333333333333335,1.6749792701868151
CrystalFormer-mp20,formula_Ti2AlCr2C_group_123_000047_relaxed.cif,-0.0007644892,-3.9465303648125794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2AlCr2C_group_123_000047_relaxed.cif,0.32574928,Ti2AlCr2C_group_123_000047,8.0,2.449489742783178
CrystalFormer-mp20,formula_Tb2DyCu2S_group_107_000107_relaxed.cif,-0.001380004,-2.122088439782728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2DyCu2S_group_107_000107_relaxed.cif,-0.7581842,Tb2DyCu2S_group_107_000107,3.6666666666666665,2.0548046676563256
CrystalFormer-mp20,formula_Ti2Al3Cu_group_123_000220_relaxed.cif,0.00062550604,-2.993907133677423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Al3Cu_group_123_000220_relaxed.cif,-0.3253786,Ti2Al3Cu_group_123_000220,10.0,1.4142135623730951
CrystalFormer-mp20,formula_TcS4_group_141_000014_relaxed.cif,0.0034102388,-6.259872399687166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TcS4_group_141_000014_relaxed.cif,-0.3740722,TcS4_group_141_000014,2.4,2.8000000000000003
CrystalFormer-mp20,formula_Tb2Ce2ErTm2US9_group_99_000064_relaxed.cif,-0.0006924048,-5.664718735568302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Ce2ErTm2US9_group_99_000064_relaxed.cif,-1.6515462,Tb2Ce2ErTm2US9_group_99_000064,2.7058823529411766,1.7068962504172833
CrystalFormer-mp20,formula_TbPr5Cu6S_group_99_000062_relaxed.cif,-0.0003192164,-3.34547376303976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbPr5Cu6S_group_99_000062_relaxed.cif,-0.40678698,TbPr5Cu6S_group_99_000062,4.461538461538462,3.2013310841053557
CrystalFormer-mp20,formula_TbCeSm2TmIn5Cu3_group_25_000058_relaxed.cif,-0.00016082451,-3.6135315478165126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbCeSm2TmIn5Cu3_group_25_000058_relaxed.cif,-0.26492566,TbCeSm2TmIn5Cu3_group_25_000058,4.538461538461538,2.977231150825173
CrystalFormer-mp20,formula_ThTe8_group_139_000163_relaxed.cif,-0.0019206777,-0.5268630306661215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThTe8_group_139_000163_relaxed.cif,-0.6866276,ThTe8_group_139_000163,1.7777777777777777,2.199887763691481
CrystalFormer-mp20,formula_Ti16Cr4Fe2NiB16_group_10_000094_relaxed.cif,-0.00030742213,-3.795247084545141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti16Cr4Fe2NiB16_group_10_000094_relaxed.cif,-0.21150832,Ti16Cr4Fe2NiB16_group_10_000094,2.717948717948718,1.1971915415311543
CrystalFormer-mp20,formula_Tb8HoAlGa2FeCoSi3_group_8_000064_relaxed.cif,-0.000774771,-0.0492500879325934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb8HoAlGa2FeCoSi3_group_8_000064_relaxed.cif,-0.5190491,Tb8HoAlGa2FeCoSi3_group_8_000064,3.823529411764706,2.1209125149788175
CrystalFormer-mp20,formula_Te3Mo_group_187_000001_relaxed.cif,-0.000729654,-0.3471210281259589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te3Mo_group_187_000001_relaxed.cif,-0.483426,Te3Mo_group_187_000001,3.0,1.7320508075688772
CrystalFormer-mp20,formula_ThO6_group_12_000737_relaxed.cif,0.0010694228,-0.1827113305271177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThO6_group_12_000737_relaxed.cif,-1.5509716,ThO6_group_12_000737,2.2857142857142856,2.373321103690878
CrystalFormer-mp20,formula_TbOsRu2_group_225_001820_relaxed.cif,-0.0020200834,-4.015695973331134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbOsRu2_group_225_001820_relaxed.cif,0.08829087,TbOsRu2_group_225_001820,8.0,0.0
CrystalFormer-mp20,formula_Ta5AlGa_group_127_000141_relaxed.cif,0.00076407194,-3.068632898876849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta5AlGa_group_127_000141_relaxed.cif,1.0977491,Ta5AlGa_group_127_000141,4.0,2.0
CrystalFormer-mp20,formula_TbHoSe2_group_4_000067_relaxed.cif,-0.0018483922,-0.39559348237749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbHoSe2_group_4_000067_relaxed.cif,-1.9671822,TbHoSe2_group_4_000067,6.0,0.0
CrystalFormer-mp20,formula_Ti2CrRu_group_225_001213_relaxed.cif,-0.0013670623,1.909479848399545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2CrRu_group_225_001213_relaxed.cif,-0.40932277,Ti2CrRu_group_225_001213,8.0,0.0
CrystalFormer-mp20,formula_Th(SeS)6_group_191_000085_relaxed.cif,0.00051832944,-2.9133996266894915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(SeS)6_group_191_000085_relaxed.cif,-0.5243525,Th(SeS)6_group_191_000085,5.076923076923077,3.8523027770919733
CrystalFormer-mp20,formula_Tb2Sm2AlGa3CuGe4_group_115_000071_relaxed.cif,-0.00059140474,-1.192984490935549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Sm2AlGa3CuGe4_group_115_000071_relaxed.cif,-0.63345367,Tb2Sm2AlGa3CuGe4_group_115_000071,6.923076923076923,3.8322826791018922
CrystalFormer-mp20,formula_ThAl4_group_139_000133_relaxed.cif,0.0016622692,-4.340494929199774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThAl4_group_139_000133_relaxed.cif,-0.28894436,ThAl4_group_139_000133,4.8,1.6
CrystalFormer-mp20,formula_TbCe2Se2S5_group_8_000162_relaxed.cif,0.9997488,-0.8243465139030426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbCe2Se2S5_group_8_000162_relaxed.cif,-1.88385,TbCe2Se2S5_group_8_000162,3.4,1.4282856857085697
CrystalFormer-mp20,formula_TbZn7_group_99_000004_relaxed.cif,-0.0013549104,-2.0050175321024306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbZn7_group_99_000004_relaxed.cif,-0.25785443,TbZn7_group_99_000004,6.0,1.8027756377319946
CrystalFormer-mp20,formula_ThN4_group_123_000219_relaxed.cif,-0.00057100505,-7.911537611830182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThN4_group_123_000219_relaxed.cif,-0.9362081,ThN4_group_123_000219,2.4,2.8
CrystalFormer-mp20,formula_Ti2Al2Fe4Mo2C5_group_10_000071_relaxed.cif,0.00019033253,-4.994226778925588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Al2Fe4Mo2C5_group_10_000071_relaxed.cif,-0.26291817,Ti2Al2Fe4Mo2C5_group_10_000071,2.933333333333333,1.8785337071473829
CrystalFormer-mp20,formula_Tb2Fe3O8_group_123_000083_relaxed.cif,-0.00083450973,-5.180889106679227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Fe3O8_group_123_000083_relaxed.cif,-1.7610295,Tb2Fe3O8_group_123_000083,1.2307692307692308,0.4213250442347432
CrystalFormer-mp20,formula_Tb2Ta2Cr2W2O11_group_6_000017_relaxed.cif,0.999671,-0.0706742576308063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Ta2Cr2W2O11_group_6_000017_relaxed.cif,-2.3936434,Tb2Ta2Cr2W2O11_group_6_000017,3.3684210526315788,1.086303549502647
CrystalFormer-mp20,formula_Ti2Mn3Cr7(Sb2As)2_group_10_000053_relaxed.cif,-0.001076676,-4.553041088627355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Mn3Cr7(Sb2As)2_group_10_000053_relaxed.cif,0.16145423,Ti2Mn3Cr7(Sb2As)2_group_10_000053,4.444444444444445,2.753224820747526
CrystalFormer-mp20,formula_ThAl6_group_65_000032_relaxed.cif,0.0009364188,-3.4958772458612146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThAl6_group_65_000032_relaxed.cif,-0.261967,ThAl6_group_65_000032,6.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_Th4Sb_group_193_000156_relaxed.cif,0.00014433265,-2.849366862450904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th4Sb_group_193_000156_relaxed.cif,-0.119927585,Th4Sb_group_193_000156,6.4,1.3564659966250536
CrystalFormer-mp20,formula_TbZn2MoS3_group_107_000067_relaxed.cif,-0.0003175661,-2.2606609666153963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbZn2MoS3_group_107_000067_relaxed.cif,-1.0529349,TbZn2MoS3_group_107_000067,3.4285714285714284,0.9035079029052513
CrystalFormer-mp20,formula_Th5Cu_group_193_000023_relaxed.cif,0.0013430454,-1.1887646375085352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th5Cu_group_193_000023_relaxed.cif,0.14329779,Th5Cu_group_193_000023,5.0,1.4142135623730951
CrystalFormer-mp20,formula_TbEr3S_group_36_000070_relaxed.cif,-0.0020712055,-0.0319440335802877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbEr3S_group_36_000070_relaxed.cif,-0.94784606,TbEr3S_group_36_000070,2.6,1.7435595774162695
CrystalFormer-mp20,formula_Tb2Lu4Al2Ni_group_65_000044_relaxed.cif,-0.001145754,-3.46490627426405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2Lu4Al2Ni_group_65_000044_relaxed.cif,0.2782181,Tb2Lu4Al2Ni_group_65_000044,3.5555555555555554,1.4229164972072998
CrystalFormer-mp20,formula_Tb7Sm(BiSb)3_group_99_000013_relaxed.cif,-0.0009149462,-1.213704465738936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb7Sm(BiSb)3_group_99_000013_relaxed.cif,-0.7567394,Tb7Sm(BiSb)3_group_99_000013,5.142857142857143,1.8070158058105026
CrystalFormer-mp20,formula_TbSmU4S7_group_99_000028_relaxed.cif,-8.728728e-05,-1.8667265277423333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSmU4S7_group_99_000028_relaxed.cif,-1.782279,TbSmU4S7_group_99_000028,3.5384615384615383,0.9294650748918902
CrystalFormer-mp20,formula_TbZnCrS5_group_186_000052_relaxed.cif,0.00025274232,-11.958710703861405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbZnCrS5_group_186_000052_relaxed.cif,-1.2273316,TbZnCrS5_group_186_000052,3.125,0.33071891388307384
CrystalFormer-mp20,formula_Tb2YGaO2_group_36_000062_relaxed.cif,-0.0014807992,-1.9985900323941723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2YGaO2_group_36_000062_relaxed.cif,-2.0973177,Tb2YGaO2_group_36_000062,2.5,1.2583057392117916
CrystalFormer-mp20,formula_Ti2Mn2Fe3B20Mo4(WC)2_group_10_000090_relaxed.cif,-0.00016913936,-11.66245072509842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Mn2Fe3B20Mo4(WC)2_group_10_000090_relaxed.cif,-0.2753141,Ti2Mn2Fe3B20Mo4(WC)2_group_10_000090,3.4285714285714284,2.4411439272335804
CrystalFormer-mp20,formula_TbSmAsS3_group_38_000304_relaxed.cif,0.00286749,-3.7375928983930624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSmAsS3_group_38_000304_relaxed.cif,-1.628904,TbSmAsS3_group_38_000304,4.0,2.23606797749979
CrystalFormer-mp20,formula_ThAlGa6(PtAu)2_group_44_000041_relaxed.cif,0.0006485097,-1.809219951361272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThAlGa6(PtAu)2_group_44_000041_relaxed.cif,-0.541464,ThAlGa6(PtAu)2_group_44_000041,5.833333333333333,1.7716909687891083
CrystalFormer-mp20,formula_Ti2Ge4Ru_group_87_000041_relaxed.cif,0.00024377555,-3.197695223701433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Ge4Ru_group_87_000041_relaxed.cif,-0.45692745,Ti2Ge4Ru_group_87_000041,5.714285714285714,1.4846149779161806
CrystalFormer-mp20,formula_TaNbGaIr4_group_127_000126_relaxed.cif,0.00035069138,-3.4418109682743228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaNbGaIr4_group_127_000126_relaxed.cif,0.6185535,TaNbGaIr4_group_127_000126,3.6,1.3564659966250536
CrystalFormer-mp20,formula_TbBiWO3_group_7_000040_relaxed.cif,-0.0010067895,-0.2721492763659472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbBiWO3_group_7_000040_relaxed.cif,-1.8276334,TbBiWO3_group_7_000040,2.1666666666666665,1.4624940645653537
CrystalFormer-mp20,formula_Th6SbRu2_group_193_000068_relaxed.cif,0.00072222203,-21.1498552322136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th6SbRu2_group_193_000068_relaxed.cif,-3.2544198,Th6SbRu2_group_193_000068,1.5555555555555556,0.4969039949999533
CrystalFormer-mp20,formula_Te(MoSe5)2_group_156_000188_relaxed.cif,0.19482365,-3.657939744132336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Te(MoSe5)2_group_156_000188_relaxed.cif,-0.49876067,Te(MoSe5)2_group_156_000188,2.3076923076923075,0.9101661204768642
CrystalFormer-mp20,formula_TbSm2Zn15Cu_group_25_000024_relaxed.cif,-0.00078064203,-2.435726470771593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSm2Zn15Cu_group_25_000024_relaxed.cif,-0.22035778,TbSm2Zn15Cu_group_25_000024,4.421052631578948,2.4130301865995056
CrystalFormer-mp20,formula_TeOF_group_4_000066_relaxed.cif,1.0003718,-3.637404761330453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeOF_group_4_000066_relaxed.cif,-1.743496,TeOF_group_4_000066,1.3333333333333333,0.47140452079103173
CrystalFormer-mp20,formula_Th4TlIn_group_127_000075_relaxed.cif,0.0005595535,-0.6341153521791227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th4TlIn_group_127_000075_relaxed.cif,-0.11368811,Th4TlIn_group_127_000075,6.333333333333333,1.9720265943665387
CrystalFormer-mp20,formula_ThZn4_group_139_000158_relaxed.cif,-0.0010444745,-2.755887221896576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThZn4_group_139_000158_relaxed.cif,-0.21715334,ThZn4_group_139_000158,4.8,1.6
CrystalFormer-mp20,formula_ThSi3_group_187_000142_relaxed.cif,0.00023383647,-4.808383617295658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThSi3_group_187_000142_relaxed.cif,-0.13343947,ThSi3_group_187_000142,4.25,2.277608394786075
CrystalFormer-mp20,formula_Th8Cu_group_193_000015_relaxed.cif,0.0008911863,-3.875900863961325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th8Cu_group_193_000015_relaxed.cif,0.68309927,Th8Cu_group_193_000015,8.0,0.0
CrystalFormer-mp20,formula_Tb3S5_group_8_000021_relaxed.cif,0.9918587,-1.1256817166716375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb3S5_group_8_000021_relaxed.cif,-2.1380136,Tb3S5_group_8_000021,3.25,1.920286436967152
CrystalFormer-mp20,formula_Tb3AlTeMo2(WS4)2_group_107_000091_relaxed.cif,-0.0017554872,-4.990749423147076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb3AlTeMo2(WS4)2_group_107_000091_relaxed.cif,-0.8220705,Tb3AlTeMo2(WS4)2_group_107_000091,2.6470588235294117,1.5696075369560392
CrystalFormer-mp20,formula_TbO4_group_15_000338_relaxed.cif,0.00256031,-1.074317541034678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbO4_group_15_000338_relaxed.cif,-2.1463149,TbO4_group_15_000338,3.2,4.4
CrystalFormer-mp20,formula_Ti(CuS)2_group_24_000006_relaxed.cif,0.0014828332,-1.625501003365163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti(CuS)2_group_24_000006_relaxed.cif,-0.97290576,Ti(CuS)2_group_24_000006,3.2,0.9797958971132713
CrystalFormer-mp20,formula_Th(Ga3W)2_group_191_000088_relaxed.cif,0.0003264472,-1.8286063414776608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th(Ga3W)2_group_191_000088_relaxed.cif,-0.18109012,Th(Ga3W)2_group_191_000088,5.333333333333333,6.128258770283413
CrystalFormer-mp20,formula_TbVCuS2_group_24_000019_relaxed.cif,0.9995271,-1.387624760719517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbVCuS2_group_24_000019_relaxed.cif,-1.2274438,TbVCuS2_group_24_000019,3.6,1.3564659966250536
CrystalFormer-mp20,formula_Ta4Si_group_124_000009_relaxed.cif,0.0008800328,-1.407436914791509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta4Si_group_124_000009_relaxed.cif,-0.35642666,Ta4Si_group_124_000009,6.0,2.0
CrystalFormer-mp20,formula_Th2Al2Si_group_47_000031_relaxed.cif,0.0013857186,-7.242875649719554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th2Al2Si_group_47_000031_relaxed.cif,0.36451998,Th2Al2Si_group_47_000031,3.6,0.4898979485566356
CrystalFormer-mp20,formula_Ti2CrS6_group_164_000298_relaxed.cif,-0.0035402477,-12.687431842794714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2CrS6_group_164_000298_relaxed.cif,-1.1888797,Ti2CrS6_group_164_000298,4.0,1.224744871391589
CrystalFormer-mp20,formula_Ti2MnCr2MoC6_group_166_000185_relaxed.cif,-0.0007275194,-3.368607272827856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2MnCr2MoC6_group_166_000185_relaxed.cif,0.04102996,Ti2MnCr2MoC6_group_166_000185,4.166666666666667,2.8819360776317633
CrystalFormer-mp20,formula_TbThAl8GaAg_group_25_000003_relaxed.cif,0.0009036921,-2.373747617299114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbThAl8GaAg_group_25_000003_relaxed.cif,-0.32794315,TbThAl8GaAg_group_25_000003,3.3333333333333335,1.4337208778404378
CrystalFormer-mp20,formula_TbGa4_group_71_000016_relaxed.cif,-0.00038331002,-1.553559181787225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbGa4_group_71_000016_relaxed.cif,-0.48434845,TbGa4_group_71_000016,5.6,3.2
CrystalFormer-mp20,formula_TbAl7_group_123_000049_relaxed.cif,2.1375716e-05,-0.9600706719296206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbAl7_group_123_000049_relaxed.cif,-0.23336029,TbAl7_group_123_000049,6.25,3.897114317029974
CrystalFormer-mp20,formula_TbSbF5_group_1_000039_relaxed.cif,1.0022619,-1.19645845575427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSbF5_group_1_000039_relaxed.cif,-3.6246421,TbSbF5_group_1_000039,2.7142857142857144,1.8294640678379568
CrystalFormer-mp20,formula_TbZn4S_group_107_000056_relaxed.cif,0.0010231212,-2.125500528055629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbZn4S_group_107_000056_relaxed.cif,-0.6884594,TbZn4S_group_107_000056,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_TbNpAl4C_group_186_000128_relaxed.cif,0.0023086444,-1.461339484353769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbNpAl4C_group_186_000128_relaxed.cif,-0.2044751,TbNpAl4C_group_186_000128,5.142857142857143,4.453844933748541
CrystalFormer-mp20,formula_Tb2NpAl7_group_123_000440_relaxed.cif,0.00061173737,-3.532641210080712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb2NpAl7_group_123_000440_relaxed.cif,-0.26717564,Tb2NpAl7_group_123_000440,6.4,3.352610922848042
CrystalFormer-mp20,formula_Ti2B2Ru_group_58_000035_relaxed.cif,-0.0018206015,-1.5136519682692822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2B2Ru_group_58_000035_relaxed.cif,-0.82557476,Ti2B2Ru_group_58_000035,2.8,1.469693845669907
CrystalFormer-mp20,formula_Ti2Ga6Cu_group_123_000037_relaxed.cif,-0.0011104606,-1.8192349667622367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Ga6Cu_group_123_000037_relaxed.cif,-0.2982108,Ti2Ga6Cu_group_123_000037,9.11111111111111,2.469567863432541
CrystalFormer-mp20,formula_ThSi4_group_119_000051_relaxed.cif,0.00046989694,-6.077778613961486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThSi4_group_119_000051_relaxed.cif,0.031969845,ThSi4_group_119_000051,3.2,1.9390719429665317
CrystalFormer-mp20,formula_TaSb4_group_87_000060_relaxed.cif,0.00093565136,-3.4114944371025624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaSb4_group_87_000060_relaxed.cif,-0.08992681,TaSb4_group_87_000060,3.6,1.2
CrystalFormer-mp20,formula_Tb4SmGa2SiPd_group_38_000043_relaxed.cif,0.0007987432,-1.759988175221327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb4SmGa2SiPd_group_38_000043_relaxed.cif,-0.62621313,Tb4SmGa2SiPd_group_38_000043,2.4444444444444446,1.4229164972072996
CrystalFormer-mp20,formula_TbSm2USbTe5_group_38_000018_relaxed.cif,0.00093345717,-1.164792997806124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbSm2USbTe5_group_38_000018_relaxed.cif,-1.0978501,TbSm2USbTe5_group_38_000018,3.5,1.5
CrystalFormer-mp20,formula_Tb(AlGa2)2_group_139_000273_relaxed.cif,0.00025532022,-3.466004170905803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb(AlGa2)2_group_139_000273_relaxed.cif,-0.3449267,Tb(AlGa2)2_group_139_000273,5.714285714285714,1.0301575072754254
CrystalFormer-mp20,formula_TeMo4(Se3S)2_group_156_000213_relaxed.cif,-0.040243424,-4.346375886476123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMo4(Se3S)2_group_156_000213_relaxed.cif,-0.6500936,TeMo4(Se3S)2_group_156_000213,2.8461538461538463,1.4058205294228512
CrystalFormer-mp20,formula_Ti2As_group_194_000633_relaxed.cif,-0.0018448196,-2.5468217026527427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2As_group_194_000633_relaxed.cif,-0.47664678,Ti2As_group_194_000633,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Ti2GaNi2Rh_group_123_000123_relaxed.cif,-0.0012114607,-3.228198075300896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2GaNi2Rh_group_123_000123_relaxed.cif,-0.25292176,Ti2GaNi2Rh_group_123_000123,4.666666666666667,5.185449728701348
CrystalFormer-mp20,formula_TbNd2Al5_group_25_000020_relaxed.cif,0.00047007948,-4.398374607775097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TbNd2Al5_group_25_000020_relaxed.cif,-0.010499343,TbNd2Al5_group_25_000020,4.875,1.4523687548277813
CrystalFormer-mp20,formula_Ta4TiNbGaGe_group_69_000025_relaxed.cif,0.00043120608,-3.12420185227919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ta4TiNbGaGe_group_69_000025_relaxed.cif,-0.20037979,Ta4TiNbGaGe_group_69_000025,6.75,2.947456530637899
CrystalFormer-mp20,formula_Th8BiPt2_group_193_000046_relaxed.cif,0.00019177794,-0.7029117670298222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Th8BiPt2_group_193_000046_relaxed.cif,-0.48745045,Th8BiPt2_group_193_000046,4.363636363636363,1.493788793195907
CrystalFormer-mp20,formula_Ti2Ru_group_62_000800_relaxed.cif,-0.00017724186,-5.689111838203272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2Ru_group_62_000800_relaxed.cif,0.25469154,Ti2Ru_group_62_000800,6.666666666666667,0.4714045207910317
CrystalFormer-mp20,formula_TeMoSe4_group_156_000144_relaxed.cif,0.00024390593,-7.429613629837005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TeMoSe4_group_156_000144_relaxed.cif,-0.48413363,TeMoSe4_group_156_000144,6.666666666666667,0.7453559924999298
CrystalFormer-mp20,formula_Ti(SeS2)2_group_164_000231_relaxed.cif,0.0012068711,-7.933006116199411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti(SeS2)2_group_164_000231_relaxed.cif,-0.075377546,Ti(SeS2)2_group_164_000231,5.142857142857143,1.355261854357877
CrystalFormer-mp20,formula_Ti2AlCuO6_group_102_000002_relaxed.cif,1.0011458,-1.6795370646551384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Ti2AlCuO6_group_102_000002_relaxed.cif,-2.6605797,Ti2AlCuO6_group_102_000002,2.4,0.8
CrystalFormer-mp20,formula_TaAlTe6_group_31_000090_relaxed.cif,0.0013854615,-1.2779111238636272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaAlTe6_group_31_000090_relaxed.cif,-0.60617137,TaAlTe6_group_31_000090,2.625,1.1110243021644486
CrystalFormer-mp20,formula_Tb6Th2Cu_group_193_000181_relaxed.cif,-0.0009493381,-3.2486363918907952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb6Th2Cu_group_193_000181_relaxed.cif,0.5817572,Tb6Th2Cu_group_193_000181,8.0,0.0
CrystalFormer-mp20,formula_ThN2_group_122_000044_relaxed.cif,-0.00042205304,-23.762866503323124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThN2_group_122_000044_relaxed.cif,-0.033696756,ThN2_group_122_000044,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_TaTiAl5_group_127_000158_relaxed.cif,0.00031363592,-5.634456398126411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_TaTiAl5_group_127_000158_relaxed.cif,-0.056102768,TaTiAl5_group_127_000158,3.4285714285714284,1.9166296949998198
CrystalFormer-mp20,formula_ThU2AlCuSiGe2_group_115_000030_relaxed.cif,0.0004749149,-1.4656641645408963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThU2AlCuSiGe2_group_115_000030_relaxed.cif,-0.27420813,ThU2AlCuSiGe2_group_115_000030,11.0,1.7320508075688772
CrystalFormer-mp20,formula_Tb3N2O5_group_8_000119_relaxed.cif,-0.00071886927,-1.2186807702682354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_Tb3N2O5_group_8_000119_relaxed.cif,-2.2518992,Tb3N2O5_group_8_000119,2.4,1.8000000000000003
CrystalFormer-mp20,formula_ThW2(NO)2_group_164_000060_relaxed.cif,0.0010641403,-0.1180136976101819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThW2(NO)2_group_164_000060_relaxed.cif,-1.0108808,ThW2(NO)2_group_164_000060,4.285714285714286,1.4846149779161804
CrystalFormer-mp20,formula_ThI_group_127_000175_relaxed.cif,-0.0005231723,-1.355213376299217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part0/formula_ThI_group_127_000175_relaxed.cif,-5.7221546,ThI_group_127_000175,2.5,1.5
CrystalFormer-mp20,formula_Y2Si3_group_72_000046_relaxed.cif,6.663054e-05,-1.1007261281305776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Si3_group_72_000046_relaxed.cif,-0.6033706,Y2Si3_group_72_000046,4.0,1.6733200530681511
CrystalFormer-mp20,formula_Y2S_group_11_000129_relaxed.cif,-0.0018898547,-0.8298672431602269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2S_group_11_000129_relaxed.cif,-1.5191762,Y2S_group_11_000129,4.0,1.632993161855452
CrystalFormer-mp20,formula_Zn2Se_group_31_000042_relaxed.cif,-0.00054536015,-2.0556493854561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2Se_group_31_000042_relaxed.cif,-0.22686802,Zn2Se_group_31_000042,5.333333333333333,0.9428090415820634
CrystalFormer-mp20,formula_YGa4_group_139_000501_relaxed.cif,-0.0014279,-2.3726969743618938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YGa4_group_139_000501_relaxed.cif,-0.49069074,YGa4_group_139_000501,4.8,1.6
CrystalFormer-mp20,formula_YTi2Al2O4_group_191_000180_relaxed.cif,-0.0009925328,-9.760959298602378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YTi2Al2O4_group_191_000180_relaxed.cif,-2.067286,YTi2Al2O4_group_191_000180,2.2222222222222223,0.41573970964154905
CrystalFormer-mp20,formula_YZn2_group_136_000089_relaxed.cif,-0.0020798817,-2.3765027827981418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YZn2_group_136_000089_relaxed.cif,-0.010754049,YZn2_group_136_000089,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_ZnBi3Sb_group_99_000026_relaxed.cif,0.0007395409,-1.5409739312866444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnBi3Sb_group_99_000026_relaxed.cif,0.01737079,ZnBi3Sb_group_99_000026,3.6,2.5768197453450252
CrystalFormer-mp20,formula_YErS_group_11_000111_relaxed.cif,-0.0025504157,-1.1089717236979761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YErS_group_11_000111_relaxed.cif,-1.5513964,YErS_group_11_000111,4.666666666666667,2.0548046676563256
CrystalFormer-mp20,formula_YW(SO3)2_group_191_000198_relaxed.cif,0.0035447776,-25.87655056778025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YW(SO3)2_group_191_000198_relaxed.cif,-2.383842,YW(SO3)2_group_191_000198,2.0,1.5491933384829668
CrystalFormer-mp20,formula_YZnGa10_group_191_000029_relaxed.cif,0.00090906397,-1.2462471539107267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YZnGa10_group_191_000029_relaxed.cif,-0.20638147,YZnGa10_group_191_000029,6.333333333333333,2.68741924943285
CrystalFormer-mp20,formula_YIr2_group_227_000218_relaxed.cif,-0.0009749681,-1.863402560669625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YIr2_group_227_000218_relaxed.cif,-0.8163227,YIr2_group_227_000218,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_YMn4Cu3_group_204_000042_relaxed.cif,-0.0004828982,-0.9606362413576136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YMn4Cu3_group_204_000042_relaxed.cif,0.3307391,YMn4Cu3_group_204_000042,8.0,0.0
CrystalFormer-mp20,formula_Y2Al3_group_193_000150_relaxed.cif,-0.00030593947,-2.981277041698577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Al3_group_193_000150_relaxed.cif,-0.36458424,Y2Al3_group_193_000150,4.4,2.939387691339814
CrystalFormer-mp20,formula_YMg2CdTe8_group_139_000176_relaxed.cif,-0.0022474453,-1.8893873661558087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YMg2CdTe8_group_139_000176_relaxed.cif,-0.5336726,YMg2CdTe8_group_139_000176,8.0,0.0
CrystalFormer-mp20,formula_YbTiIn2Sb_group_47_000034_relaxed.cif,-0.0011630841,-1.9329949787102576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbTiIn2Sb_group_47_000034_relaxed.cif,-0.4671448,YbTiIn2Sb_group_47_000034,7.2,1.6
CrystalFormer-mp20,formula_Yb4Tm2In_group_127_000013_relaxed.cif,1.0345131e-05,-0.1885207883642939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb4Tm2In_group_127_000013_relaxed.cif,-0.125556,Yb4Tm2In_group_127_000013,5.714285714285714,2.1852940772540506
CrystalFormer-mp20,formula_ZnSiO2_group_122_000053_relaxed.cif,0.998376,-3.448969738419747e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnSiO2_group_122_000053_relaxed.cif,-1.91078,ZnSiO2_group_122_000053,7.0,7.54983443527075
CrystalFormer-mp20,formula_YbPb(NO3)2_group_150_000010_relaxed.cif,1.0010842,-5.144834076418524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbPb(NO3)2_group_150_000010_relaxed.cif,-1.6600021,YbPb(NO3)2_group_150_000010,2.4,1.9595917942265424
CrystalFormer-mp20,formula_ZnCuSnAsSe2_group_31_000087_relaxed.cif,0.0018375218,-0.7511265504664176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnCuSnAsSe2_group_31_000087_relaxed.cif,-0.3211789,ZnCuSnAsSe2_group_31_000087,2.8333333333333335,1.2133516482134197
CrystalFormer-mp20,formula_Zr3RuN_group_221_000194_relaxed.cif,0.00010639429,-3.6003006059693674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr3RuN_group_221_000194_relaxed.cif,-0.7111938,Zr3RuN_group_221_000194,4.8,3.919183588453085
CrystalFormer-mp20,formula_YbAlO4_group_88_000021_relaxed.cif,0.00032819062,-7.435788087086996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbAlO4_group_88_000021_relaxed.cif,-1.8379067,YbAlO4_group_88_000021,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_Y4Th2CuPb2_group_193_000073_relaxed.cif,9.9129975e-05,-221.9854854523622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4Th2CuPb2_group_193_000073_relaxed.cif,-8.243862,Y4Th2CuPb2_group_193_000073,1.5555555555555556,0.4969039949999533
CrystalFormer-mp20,formula_YFe4Cu3_group_204_000018_relaxed.cif,0.00033799186,-3.16484290453908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YFe4Cu3_group_204_000018_relaxed.cif,0.22457314,YFe4Cu3_group_204_000018,8.0,0.0
CrystalFormer-mp20,formula_W3S_group_164_000187_relaxed.cif,-0.0015654452,-0.0799902702769012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_W3S_group_164_000187_relaxed.cif,-2.4115884,W3S_group_164_000187,2.0,0.0
CrystalFormer-mp20,formula_Y4ErTm(Al2Cu3)2_group_99_000020_relaxed.cif,0.00030008703,-2.548629197785972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4ErTm(Al2Cu3)2_group_99_000020_relaxed.cif,-0.3743652,Y4ErTm(Al2Cu3)2_group_99_000020,5.125,1.3169567191065923
CrystalFormer-mp20,formula_Y4Al2Zn2OsRu3_group_99_000041_relaxed.cif,0.0002506189,-2.889459089520529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4Al2Zn2OsRu3_group_99_000041_relaxed.cif,-0.34360337,Y4Al2Zn2OsRu3_group_99_000041,5.666666666666667,1.5986105077709065
CrystalFormer-mp20,formula_YO5_group_191_000019_relaxed.cif,-0.00020646676,-17.828959808856595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YO5_group_191_000019_relaxed.cif,-0.542683,YO5_group_191_000019,7.0,5.916079783099616
CrystalFormer-mp20,formula_ZnCr2_group_87_000049_relaxed.cif,0.0009946711,-4.665933442960034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnCr2_group_87_000049_relaxed.cif,0.47310403,ZnCr2_group_87_000049,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Y2Mn4NiRu_group_87_000065_relaxed.cif,-0.0029070042,-4.503035445146079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Mn4NiRu_group_87_000065_relaxed.cif,0.46581927,Y2Mn4NiRu_group_87_000065,4.5,3.278719262151
CrystalFormer-mp20,formula_Y4In6TeI_group_8_000129_relaxed.cif,-0.00057062134,-0.0390246799952443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4In6TeI_group_8_000129_relaxed.cif,-0.7012261,Y4In6TeI_group_8_000129,6.5,1.3844373104863459
CrystalFormer-mp20,formula_YGa10_group_191_000014_relaxed.cif,-0.00093287975,-1.4831686051882875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YGa10_group_191_000014_relaxed.cif,-0.2401088,YGa10_group_191_000014,7.090909090909091,0.9958591954639383
CrystalFormer-mp20,formula_YGa9Sn2_group_191_000053_relaxed.cif,0.0006102845,-1.444101151378855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YGa9Sn2_group_191_000053_relaxed.cif,-0.21692872,YGa9Sn2_group_191_000053,7.0,2.23606797749979
CrystalFormer-mp20,formula_Yb(Ga2Ni)6_group_166_000433_relaxed.cif,-0.00040096045,-2.163919886303494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb(Ga2Ni)6_group_166_000433_relaxed.cif,0.12995234,Yb(Ga2Ni)6_group_166_000433,4.105263157894737,2.4898686678978676
CrystalFormer-mp20,formula_YAl2Ga(Ni3Sn)2_group_191_000056_relaxed.cif,0.00037867576,-2.7805222201607807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl2Ga(Ni3Sn)2_group_191_000056_relaxed.cif,-0.4373778,YAl2Ga(Ni3Sn)2_group_191_000056,6.0,3.7416573867739413
CrystalFormer-mp20,formula_YbFe6_group_204_000065_relaxed.cif,-8.512288e-05,-4.277157864242406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbFe6_group_204_000065_relaxed.cif,1.5846254,YbFe6_group_204_000065,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_YWO3_group_31_000092_relaxed.cif,0.9853467,-0.597298636091394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YWO3_group_31_000092_relaxed.cif,-2.4826896,YWO3_group_31_000092,2.8,0.7483314773547882
CrystalFormer-mp20,formula_ZnGaO2_group_122_000023_relaxed.cif,1.0010171,-7.068920096676294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnGaO2_group_122_000023_relaxed.cif,-1.8770853,ZnGaO2_group_122_000023,4.0,0.0
CrystalFormer-mp20,formula_Y6Er2Fe8C15(BrO)2_group_2_000152_relaxed.cif,0.0003092885,-1.4582386771872402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y6Er2Fe8C15(BrO)2_group_2_000152_relaxed.cif,-0.5586561,Y6Er2Fe8C15(BrO)2_group_2_000152,2.342857142857143,1.6378183597676015
CrystalFormer-mp20,formula_YSi4GeMo_group_23_000001_relaxed.cif,-0.0011435002,-3.818664236951725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YSi4GeMo_group_23_000001_relaxed.cif,-0.38129753,YSi4GeMo_group_23_000001,5.428571428571429,3.7361990944634345
CrystalFormer-mp20,formula_Zn2CuGe5_group_121_000037_relaxed.cif,0.00013066083,-1.4066451547513117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2CuGe5_group_121_000037_relaxed.cif,0.09046769,Zn2CuGe5_group_121_000037,6.0,0.0
CrystalFormer-mp20,formula_ZnS4_group_74_000143_relaxed.cif,-6.5900385e-06,-2.7867370628008383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnS4_group_74_000143_relaxed.cif,-0.7094674,ZnS4_group_74_000143,1.6,1.2
CrystalFormer-mp20,formula_Yb2GaGe6_group_187_000166_relaxed.cif,8.4884465e-05,-1.8082492318600096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2GaGe6_group_187_000166_relaxed.cif,-0.22247879,Yb2GaGe6_group_187_000166,3.3333333333333335,2.5385910352879693
CrystalFormer-mp20,formula_YCr4O12_group_204_000070_relaxed.cif,0.00031799078,-8.16040791464032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCr4O12_group_204_000070_relaxed.cif,-1.8415935,YCr4O12_group_204_000070,3.5294117647058822,2.703323598370837
CrystalFormer-mp20,formula_YCuGe2_group_129_000205_relaxed.cif,-0.00077252835,-1.2454471855830285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCuGe2_group_129_000205_relaxed.cif,-0.35090977,YCuGe2_group_129_000205,6.25,1.7853571071357126
CrystalFormer-mp20,formula_Zn4S3_group_160_000019_relaxed.cif,0.99928236,-0.0244306110803326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn4S3_group_160_000019_relaxed.cif,-0.94065404,Zn4S3_group_160_000019,3.0,0.0
CrystalFormer-mp20,formula_Zn2SnSe4_group_82_000027_relaxed.cif,1.0006379,-0.0934399765690101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2SnSe4_group_82_000027_relaxed.cif,-0.56045413,Zn2SnSe4_group_82_000027,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_Zn2GaS_group_31_000079_relaxed.cif,0.009504933,-2.352183639601776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2GaS_group_31_000079_relaxed.cif,-0.43450308,Zn2GaS_group_31_000079,3.5,1.5
CrystalFormer-mp20,formula_Y2CoSi2_group_72_000065_relaxed.cif,0.00030139834,-1.5750969418377453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CoSi2_group_72_000065_relaxed.cif,-0.78337216,Y2CoSi2_group_72_000065,4.8,2.7129319932501077
CrystalFormer-mp20,formula_Y2CrCuO4_group_14_000252_relaxed.cif,1.0000747,-2.142965812077362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CrCuO4_group_14_000252_relaxed.cif,-2.613951,Y2CrCuO4_group_14_000252,2.5,1.0
CrystalFormer-mp20,formula_YFe4_group_204_000045_relaxed.cif,-0.0010575354,-4.896388793318177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YFe4_group_204_000045_relaxed.cif,1.1578842,YFe4_group_204_000045,3.2,2.4
CrystalFormer-mp20,formula_Yb3Al_group_176_000035_relaxed.cif,-0.0011833757,-4.9105114169051066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb3Al_group_176_000035_relaxed.cif,-0.009692058,Yb3Al_group_176_000035,4.5,2.598076211353316
CrystalFormer-mp20,formula_YAl10Cu_group_99_000003_relaxed.cif,0.00011269003,-4.678972114139886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl10Cu_group_99_000003_relaxed.cif,-0.18422556,YAl10Cu_group_99_000003,6.666666666666667,2.494438257849294
CrystalFormer-mp20,formula_ZnS_group_186_000036_relaxed.cif,8.2582235e-05,-4.567617268679276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnS_group_186_000036_relaxed.cif,-0.715098,ZnS_group_186_000036,2.5,1.5
CrystalFormer-mp20,formula_Y2Ir_group_225_001790_relaxed.cif,7.548183e-05,-4.795645522737359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Ir_group_225_001790_relaxed.cif,-0.80263674,Y2Ir_group_225_001790,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_W_group_194_000830_relaxed.cif,-0.0011135004,-4.139764627409687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_W_group_194_000830_relaxed.cif,0.8789383,W_group_194_000830,6.0,0.0
CrystalFormer-mp20,formula_ZrO_group_31_000049_relaxed.cif,-0.0012405217,-1.5230855058410682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrO_group_31_000049_relaxed.cif,-2.40557,ZrO_group_31_000049,6.0,0.0
CrystalFormer-mp20,formula_YCuSi2Mo5_group_47_000035_relaxed.cif,0.00035960227,-5.07054237452707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCuSi2Mo5_group_47_000035_relaxed.cif,0.54036665,YCuSi2Mo5_group_47_000035,4.444444444444445,1.7708197167232473
CrystalFormer-mp20,formula_Y2As_group_140_000070_relaxed.cif,-0.002983272,-0.2378323224302934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2As_group_140_000070_relaxed.cif,-1.0600854,Y2As_group_140_000070,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_WSe4_group_156_000060_relaxed.cif,0.000997074,-4.6674557351931325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WSe4_group_156_000060_relaxed.cif,-0.55428696,WSe4_group_156_000060,6.0,0.0
CrystalFormer-mp20,formula_YI4_group_63_000274_relaxed.cif,1.0011028,-1.3560881167626642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YI4_group_63_000274_relaxed.cif,-1.2550875,YI4_group_63_000274,4.8,1.6
CrystalFormer-mp20,formula_YbFeO8_group_65_000050_relaxed.cif,0.0027302653,-3.5047681635593784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbFeO8_group_65_000050_relaxed.cif,-1.1245153,YbFeO8_group_65_000050,1.6,0.9165151389911681
CrystalFormer-mp20,formula_ZrZn2Ru_group_216_000164_relaxed.cif,-0.00023594499,-1.1406424203950407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrZn2Ru_group_216_000164_relaxed.cif,-0.35219094,ZrZn2Ru_group_216_000164,8.0,0.0
CrystalFormer-mp20,formula_YbZn2_group_63_000175_relaxed.cif,-0.0016605705,-1.87996644340468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbZn2_group_63_000175_relaxed.cif,-0.30980176,YbZn2_group_63_000175,5.0,2.943920288775949
CrystalFormer-mp20,formula_Y2FeSi2Ge_group_72_000073_relaxed.cif,-0.0021997243,-1.6746059545566057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2FeSi2Ge_group_72_000073_relaxed.cif,-0.8307973,Y2FeSi2Ge_group_72_000073,5.0,2.516611478423583
CrystalFormer-mp20,formula_YAsN2_group_122_000063_relaxed.cif,0.9975369,-11.94834809651089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAsN2_group_122_000063_relaxed.cif,-0.27348056,YAsN2_group_122_000063,4.0,0.0
CrystalFormer-mp20,formula_Yb3Co3Ge_group_189_000032_relaxed.cif,-0.00042737275,-1.1826566662650668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb3Co3Ge_group_189_000032_relaxed.cif,-0.28292176,Yb3Co3Ge_group_189_000032,4.714285714285714,2.3733211036908783
CrystalFormer-mp20,formula_Y4I7_group_8_000059_relaxed.cif,-0.0014703199,-0.7711421401350822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4I7_group_8_000059_relaxed.cif,-1.2752316,Y4I7_group_8_000059,3.5454545454545454,1.5587661999529319
CrystalFormer-mp20,formula_ZnCd2O2_group_186_000123_relaxed.cif,-0.0013387017,-0.569802851014915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnCd2O2_group_186_000123_relaxed.cif,-1.2994555,ZnCd2O2_group_186_000123,2.6,1.3564659966250538
CrystalFormer-mp20,formula_WCl2O_group_11_000176_relaxed.cif,1.0014259,-1.5992876032090104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WCl2O_group_11_000176_relaxed.cif,-1.3826032,WCl2O_group_11_000176,1.5,0.5
CrystalFormer-mp20,formula_Y2Bi3_group_193_000126_relaxed.cif,-0.0011661202,-0.7449909286174689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Bi3_group_193_000126_relaxed.cif,-0.8235618,Y2Bi3_group_193_000126,4.8,0.9797958971132713
CrystalFormer-mp20,formula_YbZnSe2_group_122_000016_relaxed.cif,-0.00086410344,-0.4591802548214871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbZnSe2_group_122_000016_relaxed.cif,-1.3359841,YbZnSe2_group_122_000016,3.0,1.0
CrystalFormer-mp20,formula_ZnIn2SnRh4_group_121_000079_relaxed.cif,0.004017383,-1.3638414920723996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnIn2SnRh4_group_121_000079_relaxed.cif,-0.11099391,ZnIn2SnRh4_group_121_000079,4.5,0.5
CrystalFormer-mp20,formula_Zn2CuSiS4_group_121_000046_relaxed.cif,0.9995297,-0.0471148192144915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2CuSiS4_group_121_000046_relaxed.cif,-0.99109185,Zn2CuSiS4_group_121_000046,4.0,0.0
CrystalFormer-mp20,formula_Yb2O3_group_36_000084_relaxed.cif,0.9991627,-4.7623474479686125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2O3_group_36_000084_relaxed.cif,-2.5741131,Yb2O3_group_36_000084,2.8,1.4696938456699071
CrystalFormer-mp20,formula_YbDy(GaNi)2_group_26_000017_relaxed.cif,-0.0011593029,-1.301895022840035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbDy(GaNi)2_group_26_000017_relaxed.cif,-0.57098293,YbDy(GaNi)2_group_26_000017,4.333333333333333,2.2852182001336816
CrystalFormer-mp20,formula_ZrNbGa5_group_127_000030_relaxed.cif,0.0018017255,-3.298907896746108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrNbGa5_group_127_000030_relaxed.cif,0.016591385,ZrNbGa5_group_127_000030,4.0,2.0
CrystalFormer-mp20,formula_ZnN_group_122_000007_relaxed.cif,0.00016400963,1.743195747967422e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnN_group_122_000007_relaxed.cif,0.44787064,ZnN_group_122_000007,4.0,0.0
CrystalFormer-mp20,formula_YbSm7Y2U8Si5_group_38_000269_relaxed.cif,0.0005169809,-1.6858122833304214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbSm7Y2U8Si5_group_38_000269_relaxed.cif,-0.17228909,YbSm7Y2U8Si5_group_38_000269,4.217391304347826,3.021035263659167
CrystalFormer-mp20,formula_ZnMoN2_group_186_000041_relaxed.cif,0.00073705986,-3.129858058317335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnMoN2_group_186_000041_relaxed.cif,0.41905525,ZnMoN2_group_186_000041,2.0,1.0
CrystalFormer-mp20,formula_YbZn_group_225_002007_relaxed.cif,-0.0008807145,-0.9167453207028982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbZn_group_225_002007_relaxed.cif,-0.1470358,YbZn_group_225_002007,6.0,0.0
CrystalFormer-mp20,formula_Yb2Sn3Bi_group_193_000098_relaxed.cif,-0.00073688105,-0.3977411096226199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Sn3Bi_group_193_000098_relaxed.cif,-0.5149463,Yb2Sn3Bi_group_193_000098,11.0,1.0
CrystalFormer-mp20,formula_Y2MnCr2Sb4MoS12_group_111_000010_relaxed.cif,0.004651159,-1.4131776972117167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2MnCr2Sb4MoS12_group_111_000010_relaxed.cif,-1.0362996,Y2MnCr2Sb4MoS12_group_111_000010,2.5454545454545454,1.233150906022776
CrystalFormer-mp20,formula_YTh2U2Al(Ga2Cu)2_group_115_000044_relaxed.cif,-0.00065582246,-0.991676286207765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YTh2U2Al(Ga2Cu)2_group_115_000044_relaxed.cif,-0.28848505,YTh2U2Al(Ga2Cu)2_group_115_000044,6.5,2.217355782608345
CrystalFormer-mp20,formula_Y3O5_group_8_000028_relaxed.cif,1.0020701,-1.2237486228584131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y3O5_group_8_000028_relaxed.cif,-3.3203387,Y3O5_group_8_000028,3.75,1.299038105676658
CrystalFormer-mp20,formula_YBi5_group_129_000327_relaxed.cif,-0.00052931905,-1.6900811839552543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YBi5_group_129_000327_relaxed.cif,-0.08376539,YBi5_group_129_000327,4.666666666666667,0.4714045207910316
CrystalFormer-mp20,formula_YbReRu2_group_225_002143_relaxed.cif,-0.0022502393,-0.9094659957749972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbReRu2_group_225_002143_relaxed.cif,0.20907304,YbReRu2_group_225_002143,8.0,0.0
CrystalFormer-mp20,formula_Zn2CuSi5_group_121_000000_relaxed.cif,-0.000596039,-2.831748107879918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2CuSi5_group_121_000000_relaxed.cif,0.023116812,Zn2CuSi5_group_121_000000,4.0,0.0
CrystalFormer-mp20,formula_WNO_group_9_000054_relaxed.cif,-0.0006127134,-0.1700748305221933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WNO_group_9_000054_relaxed.cif,-1.2209423,WNO_group_9_000054,3.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_YbCuO4_group_74_000128_relaxed.cif,-0.0027192198,-2.634874118915777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbCuO4_group_74_000128_relaxed.cif,-1.6545178,YbCuO4_group_74_000128,2.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_YAl6Co_group_25_000001_relaxed.cif,-1.7382205e-05,-3.115877052801503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl6Co_group_25_000001_relaxed.cif,-0.37598777,YAl6Co_group_25_000001,6.0,3.122498999199199
CrystalFormer-mp20,formula_YAl8_group_139_000241_relaxed.cif,0.00096503645,-4.2491362015067775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl8_group_139_000241_relaxed.cif,-0.20194407,YAl8_group_139_000241,5.777777777777778,0.9162456945817024
CrystalFormer-mp20,formula_YbY4ErF12_group_1_000284_relaxed.cif,1.0017909,-0.0530770857232139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbY4ErF12_group_1_000284_relaxed.cif,-4.051649,YbY4ErF12_group_1_000284,3.388888888888889,1.296957503325417
CrystalFormer-mp20,formula_YbGe_group_72_000077_relaxed.cif,0.0010891184,-1.2632176450978814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbGe_group_72_000077_relaxed.cif,-0.68278086,YbGe_group_72_000077,6.0,5.0
CrystalFormer-mp20,formula_WClO2_group_36_000077_relaxed.cif,1.0014602,-1.345551102613899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WClO2_group_36_000077_relaxed.cif,-1.7570457,WClO2_group_36_000077,1.25,0.4330127018922193
CrystalFormer-mp20,formula_Y6Sc6CoNi_group_148_000161_relaxed.cif,-0.0010822974,-2.6537284702716275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y6Sc6CoNi_group_148_000161_relaxed.cif,-0.06988557,Y6Sc6CoNi_group_148_000161,2.5714285714285716,1.6781914463529615
CrystalFormer-mp20,formula_YbIn2_group_71_000241_relaxed.cif,-0.00031055138,-1.9301741011709763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbIn2_group_71_000241_relaxed.cif,-0.40532672,YbIn2_group_71_000241,9.333333333333334,0.9428090415820634
CrystalFormer-mp20,formula_ZnTe3Mo2Se15_group_156_000204_relaxed.cif,0.22847198,-4.44370387577963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnTe3Mo2Se15_group_156_000204_relaxed.cif,-0.45563504,ZnTe3Mo2Se15_group_156_000204,2.7,1.7058722109231983
CrystalFormer-mp20,formula_ZrZn2Ga5_group_166_000588_relaxed.cif,-0.00055131316,-1.440769900813934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrZn2Ga5_group_166_000588_relaxed.cif,-0.27248445,ZrZn2Ga5_group_166_000588,7.0,0.5
CrystalFormer-mp20,formula_Yb(GeSe2)2_group_43_000032_relaxed.cif,-0.00046140328,-1.0233524960151477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb(GeSe2)2_group_43_000032_relaxed.cif,-0.6503543,Yb(GeSe2)2_group_43_000032,2.857142857142857,1.355261854357877
CrystalFormer-mp20,formula_Yb4In(Ga4Cu)3_group_229_000115_relaxed.cif,-0.0023374893,-2.701363225679166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb4In(Ga4Cu)3_group_229_000115_relaxed.cif,-0.36733353,Yb4In(Ga4Cu)3_group_229_000115,4.5,4.153311931459037
CrystalFormer-mp20,formula_Y12FeCo_group_148_000124_relaxed.cif,-0.0011348017,-1.402935487214337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y12FeCo_group_148_000124_relaxed.cif,-0.005579397,Y12FeCo_group_148_000124,3.0,1.8516401995451028
CrystalFormer-mp20,formula_Y(GaCu)4_group_47_000002_relaxed.cif,0.00049103424,-2.583530079967958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y(GaCu)4_group_47_000002_relaxed.cif,-0.15050212,Y(GaCu)4_group_47_000002,4.666666666666667,1.5634719199411433
CrystalFormer-mp20,formula_ZrZn_group_129_000141_relaxed.cif,-0.0009876341,-1.7076934921058269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrZn_group_129_000141_relaxed.cif,-0.048247933,ZrZn_group_129_000141,9.0,0.0
CrystalFormer-mp20,formula_ZnTe3(MoSe6)2_group_156_000021_relaxed.cif,0.10908769,-4.392263727533846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnTe3(MoSe6)2_group_156_000021_relaxed.cif,-0.50231755,ZnTe3(MoSe6)2_group_156_000021,3.888888888888889,1.9404721329525534
CrystalFormer-mp20,formula_Y6Cr6FeCo_group_148_000069_relaxed.cif,-0.002441749,-0.7764797176587988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y6Cr6FeCo_group_148_000069_relaxed.cif,-0.0021657348,Y6Cr6FeCo_group_148_000069,4.714285714285714,1.4846149779161804
CrystalFormer-mp20,formula_Y7Sn4_group_191_000193_relaxed.cif,-0.00067037344,-1.5104971579890327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y7Sn4_group_191_000193_relaxed.cif,-0.84610105,Y7Sn4_group_191_000193,5.818181818181818,4.063544843386729
CrystalFormer-mp20,formula_Y2MnGe2_group_72_000033_relaxed.cif,-0.0011458397,-2.3206157135050923e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2MnGe2_group_72_000033_relaxed.cif,-0.68992627,Y2MnGe2_group_72_000033,4.4,2.244994432064365
CrystalFormer-mp20,formula_YMnNO_group_36_000073_relaxed.cif,1.00088,-0.0936569759309904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YMnNO_group_36_000073_relaxed.cif,-1.8694882,YMnNO_group_36_000073,4.5,0.5
CrystalFormer-mp20,formula_Zr3CoSn3_group_189_000051_relaxed.cif,0.00082137436,-1.391368838470416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr3CoSn3_group_189_000051_relaxed.cif,-0.57841146,Zr3CoSn3_group_189_000051,3.4285714285714284,2.664965443739661
CrystalFormer-mp20,formula_YbMn6_group_204_000037_relaxed.cif,-0.001629062,-3.712625153360979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbMn6_group_204_000037_relaxed.cif,1.2005457,YbMn6_group_204_000037,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_YbGa4_group_139_000415_relaxed.cif,-0.0011760369,-1.7786195117256138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbGa4_group_139_000415_relaxed.cif,-0.42829067,YbGa4_group_139_000415,5.6,1.2
CrystalFormer-mp20,formula_YWNO4_group_4_000090_relaxed.cif,1.0014467,-0.8556096903750335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YWNO4_group_4_000090_relaxed.cif,-1.7805841,YWNO4_group_4_000090,1.8571428571428572,1.456862718169367
CrystalFormer-mp20,formula_YAu3_group_51_000019_relaxed.cif,0.00022418797,-0.5824511106914633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAu3_group_51_000019_relaxed.cif,-0.78493595,YAu3_group_51_000019,6.5,1.5
CrystalFormer-mp20,formula_ZnAs_group_122_000028_relaxed.cif,-0.0013203546,-1.6654088517028327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnAs_group_122_000028_relaxed.cif,-0.007054299,ZnAs_group_122_000028,4.0,0.0
CrystalFormer-mp20,formula_Zr6Ti2MnGe6_group_162_000013_relaxed.cif,4.2930245e-05,-1.6693464675896712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr6Ti2MnGe6_group_162_000013_relaxed.cif,-0.75210524,Zr6Ti2MnGe6_group_162_000013,4.4,2.8
CrystalFormer-mp20,formula_YTi4V3CoB2_group_47_000054_relaxed.cif,-0.0007905811,-3.8885107897045375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YTi4V3CoB2_group_47_000054_relaxed.cif,-0.002156496,YTi4V3CoB2_group_47_000054,3.4545454545454546,1.6713433009863852
CrystalFormer-mp20,formula_ZnGaHgTe4_group_82_000054_relaxed.cif,0.9979297,-0.1908710092841138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnGaHgTe4_group_82_000054_relaxed.cif,-0.32590514,ZnGaHgTe4_group_82_000054,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_Y2Mg2PdPt(ClO4)2_group_65_000067_relaxed.cif,0.0014733002,-10.983243524374664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Mg2PdPt(ClO4)2_group_65_000067_relaxed.cif,-1.7061262,Y2Mg2PdPt(ClO4)2_group_65_000067,3.0,2.5495097567963922
CrystalFormer-mp20,formula_ZnCdSbS4_group_31_000082_relaxed.cif,0.998855,-9.736672462379817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnCdSbS4_group_31_000082_relaxed.cif,-0.7051624,ZnCdSbS4_group_31_000082,2.0,1.1952286093343936
CrystalFormer-mp20,formula_YFe7O12_group_204_000048_relaxed.cif,-0.00027228147,-3.590236853459808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YFe7O12_group_204_000048_relaxed.cif,-1.9578137,YFe7O12_group_204_000048,4.2,2.1354156504062622
CrystalFormer-mp20,formula_ZrNbSi5_group_119_000045_relaxed.cif,0.000988923,-5.004091959683835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrNbSi5_group_119_000045_relaxed.cif,0.1140514,ZrNbSi5_group_119_000045,6.285714285714286,2.6029810226126564
CrystalFormer-mp20,formula_YRu2_group_227_000117_relaxed.cif,-0.0002425015,1.9281480353576e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YRu2_group_227_000117_relaxed.cif,-0.3065229,YRu2_group_227_000117,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_Y3Al_group_176_000000_relaxed.cif,-0.0010328665,-5.6473446756172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y3Al_group_176_000000_relaxed.cif,-0.19253522,Y3Al_group_176_000000,12.0,0.0
CrystalFormer-mp20,formula_YSb2O5_group_7_000072_relaxed.cif,1.000416,-10.206291882575236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YSb2O5_group_7_000072_relaxed.cif,-2.4751847,YSb2O5_group_7_000072,2.5,1.9364916731037085
CrystalFormer-mp20,formula_Y4AlCu6_group_38_000010_relaxed.cif,0.00086647645,-3.260954404924355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4AlCu6_group_38_000010_relaxed.cif,-0.26917228,Y4AlCu6_group_38_000010,4.909090909090909,3.8008263564303406
CrystalFormer-mp20,formula_Zr4Ti4Cu(NiGe)2_group_121_000051_relaxed.cif,6.426126e-05,-1.2762685454546772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr4Ti4Cu(NiGe)2_group_121_000051_relaxed.cif,-0.4926483,Zr4Ti4Cu(NiGe)2_group_121_000051,4.769230769230769,2.5466069780379765
CrystalFormer-mp20,formula_WO4_group_14_000198_relaxed.cif,0.99838436,-2.773609401954777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WO4_group_14_000198_relaxed.cif,-0.7077153,WO4_group_14_000198,2.0,2.0
CrystalFormer-mp20,formula_Y2CoRu_group_225_001867_relaxed.cif,-0.000981871,-1.5413264549546152e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CoRu_group_225_001867_relaxed.cif,-0.20246749,Y2CoRu_group_225_001867,8.0,0.0
CrystalFormer-mp20,formula_YZnGa4_group_191_000215_relaxed.cif,-0.0010975078,-1.152138966377869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YZnGa4_group_191_000215_relaxed.cif,-0.37919825,YZnGa4_group_191_000215,7.333333333333333,4.714045207910317
CrystalFormer-mp20,formula_W3O5_group_26_000028_relaxed.cif,-0.00016839057,-0.3062678555699172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_W3O5_group_26_000028_relaxed.cif,-1.4577217,W3O5_group_26_000028,5.25,1.299038105676658
CrystalFormer-mp20,formula_YAl4_group_139_000105_relaxed.cif,0.00027259067,-4.059950695928477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl4_group_139_000105_relaxed.cif,-0.40011603,YAl4_group_139_000105,4.8,1.6
CrystalFormer-mp20,formula_Yb2In_group_51_000021_relaxed.cif,-0.0010750331,-1.246961121620973e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2In_group_51_000021_relaxed.cif,-0.36321694,Yb2In_group_51_000021,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Y2CuSi2_group_72_000011_relaxed.cif,0.00017867982,-2.583151176635287e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CuSi2_group_72_000011_relaxed.cif,-0.7129723,Y2CuSi2_group_72_000011,4.4,2.244994432064365
CrystalFormer-mp20,formula_Zn3Co6Mo_group_160_000038_relaxed.cif,-0.0019073375,-3.018455923111752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn3Co6Mo_group_160_000038_relaxed.cif,1.2352566,Zn3Co6Mo_group_160_000038,4.8,4.422668877499196
CrystalFormer-mp20,formula_Zn2FeRh_group_225_002397_relaxed.cif,-0.0017052963,-1.2380702299218669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2FeRh_group_225_002397_relaxed.cif,-0.12992129,Zn2FeRh_group_225_002397,8.0,0.0
CrystalFormer-mp20,formula_YbAl8_group_71_000203_relaxed.cif,0.00016572699,-4.086800006681445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbAl8_group_71_000203_relaxed.cif,-0.0057349503,YbAl8_group_71_000203,4.444444444444445,1.0657403385139377
CrystalFormer-mp20,formula_Yb2FeSi2_group_72_000007_relaxed.cif,0.00042788684,-1.2826626198233668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2FeSi2_group_72_000007_relaxed.cif,-0.5234168,Yb2FeSi2_group_72_000007,4.8,2.7129319932501077
CrystalFormer-mp20,formula_Yb2FeSi4_group_72_000013_relaxed.cif,0.0024273843,-3.730002464266593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2FeSi4_group_72_000013_relaxed.cif,-0.5529771,Yb2FeSi4_group_72_000013,4.857142857142857,3.356382892705924
CrystalFormer-mp20,formula_Yb(InSb)2_group_164_000358_relaxed.cif,-0.0021472238,-0.52459089820335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb(InSb)2_group_164_000358_relaxed.cif,-0.4720396,Yb(InSb)2_group_164_000358,5.6,1.3564659966250536
CrystalFormer-mp20,formula_ZrSe4_group_88_000044_relaxed.cif,0.480508,-2.565428694174365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrSe4_group_88_000044_relaxed.cif,-0.8897046,ZrSe4_group_88_000044,2.4,0.8
CrystalFormer-mp20,formula_YRh2_group_227_000153_relaxed.cif,-0.0015541762,-1.3179383579641654e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YRh2_group_227_000153_relaxed.cif,-0.7129867,YRh2_group_227_000153,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_Zn3Cr6Mo_group_160_000025_relaxed.cif,0.002783645,-4.212300169117376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn3Cr6Mo_group_160_000025_relaxed.cif,0.43437675,Zn3Cr6Mo_group_160_000025,3.0,2.6832815729997477
CrystalFormer-mp20,formula_Yb2CuNi2Sn3_group_187_000094_relaxed.cif,-0.00034229457,-2.717790219093647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2CuNi2Sn3_group_187_000094_relaxed.cif,-0.26967546,Yb2CuNi2Sn3_group_187_000094,4.5,3.905124837953327
CrystalFormer-mp20,formula_Y2Ir3_group_193_000020_relaxed.cif,5.199015e-05,-1.87653573128142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Ir3_group_193_000020_relaxed.cif,-0.6414041,Y2Ir3_group_193_000020,6.0,0.0
CrystalFormer-mp20,formula_YIn5_group_164_000251_relaxed.cif,-0.00032758713,-4.457302067221069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YIn5_group_164_000251_relaxed.cif,-0.24025759,YIn5_group_164_000251,12.0,0.0
CrystalFormer-mp20,formula_YbIn_group_225_001414_relaxed.cif,-0.00017155707,-2.393098298230224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbIn_group_225_001414_relaxed.cif,-0.44851848,YbIn_group_225_001414,6.0,0.0
CrystalFormer-mp20,formula_YS4_group_141_000044_relaxed.cif,0.00026834384,-12.500357686841973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YS4_group_141_000044_relaxed.cif,-1.862126,YS4_group_141_000044,2.4,0.8
CrystalFormer-mp20,formula_ZnTe2_group_122_000052_relaxed.cif,-0.001145117,-1.2978341629833483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnTe2_group_122_000052_relaxed.cif,-0.47617224,ZnTe2_group_122_000052,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_YbTm2(AlGa2)2_group_71_000117_relaxed.cif,-0.0016829781,-4.512034274597515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbTm2(AlGa2)2_group_71_000117_relaxed.cif,0.3196901,YbTm2(AlGa2)2_group_71_000117,4.222222222222222,0.7856742013183862
CrystalFormer-mp20,formula_YCuSe2_group_122_000010_relaxed.cif,1.0021608,-0.0416788995506302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCuSe2_group_122_000010_relaxed.cif,-1.0047644,YCuSe2_group_122_000010,3.0,1.0
CrystalFormer-mp20,formula_YO4_group_139_000227_relaxed.cif,0.000520356,-8.846785185391687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YO4_group_139_000227_relaxed.cif,-1.4438682,YO4_group_139_000227,6.4,0.7999999999999999
CrystalFormer-mp20,formula_ZrInGa4_group_127_000121_relaxed.cif,-0.0007128492,-2.535233581183652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrInGa4_group_127_000121_relaxed.cif,-0.28528613,ZrInGa4_group_127_000121,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Zn2Ga4CuSi_group_121_000016_relaxed.cif,0.00045795366,-1.7375414183027216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2Ga4CuSi_group_121_000016_relaxed.cif,0.05844553,Zn2Ga4CuSi_group_121_000016,4.0,1.4142135623730951
CrystalFormer-mp20,formula_YI_group_11_000117_relaxed.cif,-0.0018742047,-0.0052663719997457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YI_group_11_000117_relaxed.cif,-0.9040687,YI_group_11_000117,6.0,1.0
CrystalFormer-mp20,formula_Y(FeO3)4_group_204_000002_relaxed.cif,-0.0031073578,-4.0987288632778194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y(FeO3)4_group_204_000002_relaxed.cif,-1.4022942,Y(FeO3)4_group_204_000002,3.5294117647058822,2.703323598370837
CrystalFormer-mp20,formula_WSe2_group_187_000024_relaxed.cif,0.9955635,-9.092550342697112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WSe2_group_187_000024_relaxed.cif,-0.7201154,WSe2_group_187_000024,4.0,1.4142135623730951
CrystalFormer-mp20,formula_ZnSb2_group_164_000386_relaxed.cif,-0.0025590323,-0.2698283000908787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnSb2_group_164_000386_relaxed.cif,-0.031886697,ZnSb2_group_164_000386,6.0,0.0
CrystalFormer-mp20,formula_Y2CuO12_group_65_000150_relaxed.cif,0.00057256594,-9.307557154086052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CuO12_group_65_000150_relaxed.cif,-1.2774924,Y2CuO12_group_65_000150,1.7333333333333334,1.730767331432956
CrystalFormer-mp20,formula_Yb(Ga2Fe3)2_group_71_000049_relaxed.cif,-0.0011301376,-1.313876581681662e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb(Ga2Fe3)2_group_71_000049_relaxed.cif,-0.22618844,Yb(Ga2Fe3)2_group_71_000049,8.363636363636363,3.1413004623947263
CrystalFormer-mp20,formula_ZnP2N_group_9_000068_relaxed.cif,0.0014355034,-9.107064081422058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnP2N_group_9_000068_relaxed.cif,0.02368401,ZnP2N_group_9_000068,3.0,1.0
CrystalFormer-mp20,formula_YSb_group_129_000109_relaxed.cif,-0.0021064132,-0.8648901681007606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YSb_group_129_000109_relaxed.cif,-1.2785287,YSb_group_129_000109,4.0,0.0
CrystalFormer-mp20,formula_Yb2Nd2Dy4MnCrSb10_group_115_000075_relaxed.cif,-0.0020809993,-1.6731001439002462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Nd2Dy4MnCrSb10_group_115_000075_relaxed.cif,-0.57728934,Yb2Nd2Dy4MnCrSb10_group_115_000075,4.6,2.537715508089904
CrystalFormer-mp20,formula_Y2Ga3_group_193_000114_relaxed.cif,-0.00080898777,-2.27681811843194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Ga3_group_193_000114_relaxed.cif,-0.6440885,Y2Ga3_group_193_000114,3.6,1.9595917942265426
CrystalFormer-mp20,formula_ZnRuO12_group_166_000151_relaxed.cif,-0.00024864078,-1.2748817627119229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnRuO12_group_166_000151_relaxed.cif,-0.7476829,ZnRuO12_group_166_000151,1.7142857142857142,1.749635530559413
CrystalFormer-mp20,formula_YbGdY2HoErF12_group_1_000358_relaxed.cif,1.0017043,-0.0891568818299266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbGdY2HoErF12_group_1_000358_relaxed.cif,-4.0527987,YbGdY2HoErF12_group_1_000358,3.0555555555555554,1.2234841969747356
CrystalFormer-mp20,formula_Zn2PN2_group_9_000071_relaxed.cif,0.99923396,-5.440076281175461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2PN2_group_9_000071_relaxed.cif,-0.37103713,Zn2PN2_group_9_000071,2.0,0.8944271909999159
CrystalFormer-mp20,formula_YMn5O_group_31_000078_relaxed.cif,-0.0038768128,-0.702916618228384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YMn5O_group_31_000078_relaxed.cif,0.5144217,YMn5O_group_31_000078,3.4285714285714284,4.531071864901059
CrystalFormer-mp20,formula_Y(AlFe)3_group_160_000043_relaxed.cif,0.00024051964,-4.618110889496242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y(AlFe)3_group_160_000043_relaxed.cif,-0.11664532,Y(AlFe)3_group_160_000043,6.0,1.3093073414159542
CrystalFormer-mp20,formula_ZrTiO_group_123_000345_relaxed.cif,-0.0008000508,-2.9481194166830007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrTiO_group_123_000345_relaxed.cif,-1.9119323,ZrTiO_group_123_000345,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_ZnInSn3_group_186_000124_relaxed.cif,-0.00036896765,-0.9811911664277464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnInSn3_group_186_000124_relaxed.cif,0.03536974,ZnInSn3_group_186_000124,7.0,3.4641016151377544
CrystalFormer-mp20,formula_YbF2_group_4_000107_relaxed.cif,0.03466943,-1.3429464196673717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbF2_group_4_000107_relaxed.cif,-4.404762,YbF2_group_4_000107,5.333333333333333,1.885618083164127
CrystalFormer-mp20,formula_YCdNiSn3_group_186_000091_relaxed.cif,3.5367906e-05,-1.635872027381564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCdNiSn3_group_186_000091_relaxed.cif,-0.28268078,YCdNiSn3_group_186_000091,6.333333333333333,4.268749491621899
CrystalFormer-mp20,formula_Yb2Tm2CoSi2_group_72_000012_relaxed.cif,2.8088689e-06,-1.1684097625777632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Tm2CoSi2_group_72_000012_relaxed.cif,-0.52912855,Yb2Tm2CoSi2_group_72_000012,4.0,1.3093073414159542
CrystalFormer-mp20,formula_ZrMoRu2_group_225_002025_relaxed.cif,-0.0007978678,-3.145342738388751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrMoRu2_group_225_002025_relaxed.cif,-0.37521303,ZrMoRu2_group_225_002025,8.0,0.0
CrystalFormer-mp20,formula_Yb2CuSi2_group_72_000040_relaxed.cif,0.000689961,-1.5549703451823014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2CuSi2_group_72_000040_relaxed.cif,-0.41820925,Yb2CuSi2_group_72_000040,2.4,0.48989794855663565
CrystalFormer-mp20,formula_YbZnGa6_group_191_000155_relaxed.cif,-0.0010186881,-2.154233322680238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbZnGa6_group_191_000155_relaxed.cif,-0.5220393,YbZnGa6_group_191_000155,5.5,1.6583123951777
CrystalFormer-mp20,formula_YCu3Ge4_group_204_000055_relaxed.cif,0.0006111227,-1.5202842733480837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCu3Ge4_group_204_000055_relaxed.cif,-0.03913918,YCu3Ge4_group_204_000055,8.0,0.0
CrystalFormer-mp20,formula_Yb3In_group_176_000030_relaxed.cif,-0.0010172352,-7.515297749566288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb3In_group_176_000030_relaxed.cif,-0.2866959,Yb3In_group_176_000030,4.5,2.598076211353316
CrystalFormer-mp20,formula_Zr_group_136_000124_relaxed.cif,0.0009210892,-1.685785414694731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr_group_136_000124_relaxed.cif,0.8865683,Zr_group_136_000124,2.0,0.0
CrystalFormer-mp20,formula_YFe7_group_204_000044_relaxed.cif,-0.0010502152,-2.0329166056839225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YFe7_group_204_000044_relaxed.cif,0.30762783,YFe7_group_204_000044,8.0,0.0
CrystalFormer-mp20,formula_YbAl4_group_139_000517_relaxed.cif,0.0004658103,-4.264887928642825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbAl4_group_139_000517_relaxed.cif,-0.17736462,YbAl4_group_139_000517,5.6,1.2
CrystalFormer-mp20,formula_Y2CuP2_group_72_000043_relaxed.cif,0.00024083629,-6.142659200904034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CuP2_group_72_000043_relaxed.cif,-1.2023568,Y2CuP2_group_72_000043,4.4,2.244994432064365
CrystalFormer-mp20,formula_ZnInP_group_12_000946_relaxed.cif,0.00028404966,-0.8656890940251107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnInP_group_12_000946_relaxed.cif,-0.1271534,ZnInP_group_12_000946,3.0,0.0
CrystalFormer-mp20,formula_Yb2Sb_group_140_000045_relaxed.cif,-0.00072888285,5.6653626077181634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Sb_group_140_000045_relaxed.cif,-0.96127844,Yb2Sb_group_140_000045,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Yb2SmGa6_group_71_000288_relaxed.cif,-0.0006150678,-2.01385501239619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2SmGa6_group_71_000288_relaxed.cif,-0.5257462,Yb2SmGa6_group_71_000288,6.222222222222222,3.1190375216929334
CrystalFormer-mp20,formula_ZnWO4_group_14_000332_relaxed.cif,0.99763405,-1.166341745062783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnWO4_group_14_000332_relaxed.cif,-2.025628,ZnWO4_group_14_000332,3.3333333333333335,1.8856180831641267
CrystalFormer-mp20,formula_Yb3S8_group_139_000203_relaxed.cif,0.9971583,-0.4049915798640347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb3S8_group_139_000203_relaxed.cif,-1.4836845,Yb3S8_group_139_000203,2.909090909090909,3.1175323999058637
CrystalFormer-mp20,formula_Y(AlSb3)4_group_204_000052_relaxed.cif,0.0005902499,-1.76840471387204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y(AlSb3)4_group_204_000052_relaxed.cif,-0.15202448,Y(AlSb3)4_group_204_000052,4.235294117647059,2.3143900674007063
CrystalFormer-mp20,formula_WN2_group_186_000023_relaxed.cif,0.0023186617,-2.814685454603032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WN2_group_186_000023_relaxed.cif,0.015859976,WN2_group_186_000023,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_YbW_group_52_000002_relaxed.cif,0.0026318654,-0.9543905672349886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbW_group_52_000002_relaxed.cif,0.74916697,YbW_group_52_000002,4.0,2.0
CrystalFormer-mp20,formula_Zn2InO3_group_2_000364_relaxed.cif,1.0013841,-3.011682467432692e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2InO3_group_2_000364_relaxed.cif,-1.7795581,Zn2InO3_group_2_000364,3.1666666666666665,0.6871842709362768
CrystalFormer-mp20,formula_Y2CuO2_group_64_000005_relaxed.cif,1.0014285,-3.0594199783906566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CuO2_group_64_000005_relaxed.cif,-2.1077564,Y2CuO2_group_64_000005,2.8,1.6
CrystalFormer-mp20,formula_YbNdEuTh2Al2Ga12Si5W2_group_44_000155_relaxed.cif,0.00072309375,-3.920834565652038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbNdEuTh2Al2Ga12Si5W2_group_44_000155_relaxed.cif,-0.20627286,YbNdEuTh2Al2Ga12Si5W2_group_44_000155,4.076923076923077,2.0366465069036503
CrystalFormer-mp20,formula_YV4Fe3_group_204_000073_relaxed.cif,-0.0012040585,-1.707783916143775e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YV4Fe3_group_204_000073_relaxed.cif,0.109365255,YV4Fe3_group_204_000073,8.0,0.0
CrystalFormer-mp20,formula_YbAlZnSn_group_186_000065_relaxed.cif,0.00064606965,-2.38666735407834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbAlZnSn_group_186_000065_relaxed.cif,-0.27614856,YbAlZnSn_group_186_000065,5.75,2.680951323690902
CrystalFormer-mp20,formula_Yb4Ge6Ir7_group_229_000040_relaxed.cif,0.00094756484,4.8037836756798094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb4Ge6Ir7_group_229_000040_relaxed.cif,-0.7156863,Yb4Ge6Ir7_group_229_000040,6.352941176470588,3.1797368827622545
CrystalFormer-mp20,formula_YNiO4_group_65_000102_relaxed.cif,1.001475,-6.056275973860752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YNiO4_group_65_000102_relaxed.cif,-1.3487816,YNiO4_group_65_000102,2.0,1.224744871391589
CrystalFormer-mp20,formula_Zr4Nb2Cu5NiTeMo2_group_47_000051_relaxed.cif,-0.00013423711,-3.479227414057614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr4Nb2Cu5NiTeMo2_group_47_000051_relaxed.cif,0.51380897,Zr4Nb2Cu5NiTeMo2_group_47_000051,3.3333333333333335,1.3984117975602022
CrystalFormer-mp20,formula_Yb3Zn4(InSn)2_group_71_000313_relaxed.cif,-0.0005752593,-0.6658258306645591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb3Zn4(InSn)2_group_71_000313_relaxed.cif,-0.42245716,Yb3Zn4(InSn)2_group_71_000313,5.636363636363637,3.023325299693798
CrystalFormer-mp20,formula_Y4Al2CuSi_group_121_000061_relaxed.cif,0.0003349781,-4.277683947321003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4Al2CuSi_group_121_000061_relaxed.cif,-0.0054893047,Y4Al2CuSi_group_121_000061,5.0,1.7320508075688772
CrystalFormer-mp20,formula_ZnWS3_group_186_000083_relaxed.cif,-0.00033727288,-7.398533556498385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnWS3_group_186_000083_relaxed.cif,-0.7177303,ZnWS3_group_186_000083,3.1,1.2206555615733705
CrystalFormer-mp20,formula_YbGaPt_group_189_000304_relaxed.cif,-0.0005314946,-1.830716198646796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbGaPt_group_189_000304_relaxed.cif,-0.84441245,YbGaPt_group_189_000304,8.0,2.943920288775949
CrystalFormer-mp20,formula_YSe4_group_141_000072_relaxed.cif,0.9366528,-4.0831543674489135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YSe4_group_141_000072_relaxed.cif,-0.8788073,YSe4_group_141_000072,3.2,0.39999999999999997
CrystalFormer-mp20,formula_YNi10O_group_191_000143_relaxed.cif,0.00067088753,-3.9471272791646776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YNi10O_group_191_000143_relaxed.cif,-0.031080574,YNi10O_group_191_000143,7.0,1.0
CrystalFormer-mp20,formula_ZnSe4_group_74_000142_relaxed.cif,-0.0017185584,-2.718904294776556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnSe4_group_74_000142_relaxed.cif,-0.20321432,ZnSe4_group_74_000142,2.8,3.6000000000000005
CrystalFormer-mp20,formula_Yb2Al(Si2Ni)2_group_187_000065_relaxed.cif,-0.0009508021,-5.268800316615896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Al(Si2Ni)2_group_187_000065_relaxed.cif,-0.009487718,Yb2Al(Si2Ni)2_group_187_000065,2.6666666666666665,1.9436506316151
CrystalFormer-mp20,formula_YCu3O4_group_204_000023_relaxed.cif,0.002978973,-9.691323061884267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCu3O4_group_204_000023_relaxed.cif,-1.1932616,YCu3O4_group_204_000023,8.0,0.0
CrystalFormer-mp20,formula_Yb3(SnGe)4_group_71_000047_relaxed.cif,-0.00012879074,-1.6459902902883703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb3(SnGe)4_group_71_000047_relaxed.cif,-0.4329858,Yb3(SnGe)4_group_71_000047,4.181818181818182,2.289032420366213
CrystalFormer-mp20,formula_Zn2Cd3O3_group_186_000076_relaxed.cif,-0.0011667423,-4.543292441991207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2Cd3O3_group_186_000076_relaxed.cif,-0.980664,Zn2Cd3O3_group_186_000076,2.625,1.4086784586980805
CrystalFormer-mp20,formula_Zn2Cr4S3_group_186_000086_relaxed.cif,0.0027879402,-7.004627107942049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2Cr4S3_group_186_000086_relaxed.cif,-0.3477996,Zn2Cr4S3_group_186_000086,3.0,1.247219128924647
CrystalFormer-mp20,formula_WC_group_63_000226_relaxed.cif,0.00082647055,-11.069613305670114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WC_group_63_000226_relaxed.cif,0.61943865,WC_group_63_000226,3.0,1.0
CrystalFormer-mp20,formula_Yb2ReN8_group_128_000009_relaxed.cif,0.0014432594,-8.435884234950015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2ReN8_group_128_000009_relaxed.cif,-0.04417643,Yb2ReN8_group_128_000009,2.909090909090909,3.1175323999058637
CrystalFormer-mp20,formula_YAl7_group_139_000160_relaxed.cif,0.00065449625,-3.136089040665134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl7_group_139_000160_relaxed.cif,-0.120199576,YAl7_group_139_000160,7.0,2.9154759474226504
CrystalFormer-mp20,formula_Y3Pt4_group_148_000104_relaxed.cif,-0.00062880665,-1.415068916718867e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y3Pt4_group_148_000104_relaxed.cif,-1.218057,Y3Pt4_group_148_000104,8.428571428571429,0.4948716593053935
CrystalFormer-mp20,formula_YbS_group_71_000086_relaxed.cif,-0.0002664216,-2.8102601421390303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbS_group_71_000086_relaxed.cif,-1.6651429,YbS_group_71_000086,3.3333333333333335,0.9428090415820634
CrystalFormer-mp20,formula_ZnP_group_122_000021_relaxed.cif,0.98421586,-2.021412969902467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnP_group_122_000021_relaxed.cif,-0.108630285,ZnP_group_122_000021,4.0,0.0
CrystalFormer-mp20,formula_ZnW_group_167_000058_relaxed.cif,0.00026886538,-1.722490071917326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnW_group_167_000058_relaxed.cif,0.058574438,ZnW_group_167_000058,12.0,0.0
CrystalFormer-mp20,formula_YS2_group_59_000020_relaxed.cif,-0.0020163655,-12.211091451061476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YS2_group_59_000020_relaxed.cif,-0.6485846,YS2_group_59_000020,4.0,0.0
CrystalFormer-mp20,formula_WN3_group_186_000033_relaxed.cif,-0.0009261742,-5.398778578165671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WN3_group_186_000033_relaxed.cif,-0.1309627,WN3_group_186_000033,2.0,1.0
CrystalFormer-mp20,formula_YB24_group_191_000140_relaxed.cif,-0.0006187856,-14.524426198499352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YB24_group_191_000140_relaxed.cif,0.46931723,YB24_group_191_000140,2.88,4.311101947298394
CrystalFormer-mp20,formula_YCu3_group_99_000008_relaxed.cif,0.0010219924,-2.9008273447028325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCu3_group_99_000008_relaxed.cif,0.14657328,YCu3_group_99_000008,4.5,2.5
CrystalFormer-mp20,formula_ZrTiCdWSe8_group_82_000067_relaxed.cif,0.99630165,-1.519412529599236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrTiCdWSe8_group_82_000067_relaxed.cif,-0.8174974,ZrTiCdWSe8_group_82_000067,3.3333333333333335,2.357022603955158
CrystalFormer-mp20,formula_YbIn5_group_127_000019_relaxed.cif,-0.00030269846,-0.6508679746515286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbIn5_group_127_000019_relaxed.cif,-0.28370166,YbIn5_group_127_000019,7.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_YTe_group_11_000172_relaxed.cif,-0.0004969388,-8.406428435640309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YTe_group_11_000172_relaxed.cif,-1.2947218,YTe_group_11_000172,7.0,0.0
CrystalFormer-mp20,formula_Y5Cu_group_193_000034_relaxed.cif,0.00049827993,-5.159408474076564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y5Cu_group_193_000034_relaxed.cif,-0.043945104,Y5Cu_group_193_000034,4.666666666666667,2.748737083745107
CrystalFormer-mp20,formula_Y2Pb3_group_193_000005_relaxed.cif,-0.0005663596,-1.2960078171615472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Pb3_group_193_000005_relaxed.cif,-0.41233563,Y2Pb3_group_193_000005,6.0,0.0
CrystalFormer-mp20,formula_W3O4_group_11_000207_relaxed.cif,-0.00072036684,-10.031810149418025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_W3O4_group_11_000207_relaxed.cif,-0.8558332,W3O4_group_11_000207,3.7142857142857144,1.665986255670086
CrystalFormer-mp20,formula_YbV3Fe4_group_204_000072_relaxed.cif,-0.0011490658,-1.533201623849223e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbV3Fe4_group_204_000072_relaxed.cif,0.0034641623,YbV3Fe4_group_204_000072,8.0,0.0
CrystalFormer-mp20,formula_Zn6W_group_160_000049_relaxed.cif,0.00075930357,-1.8710330137952216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn6W_group_160_000049_relaxed.cif,0.19496787,Zn6W_group_160_000049,6.857142857142857,0.3499271061118826
CrystalFormer-mp20,formula_ZrC_group_123_000270_relaxed.cif,-0.0005650893,-14.042039209993831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrC_group_123_000270_relaxed.cif,0.79158854,ZrC_group_123_000270,4.0,4.396968652757639
CrystalFormer-mp20,formula_YAl2O11_group_191_000073_relaxed.cif,0.0036682002,-11.31333612441946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl2O11_group_191_000073_relaxed.cif,-1.1728834,YAl2O11_group_191_000073,4.142857142857143,4.838198349107456
CrystalFormer-mp20,formula_YAl3(FeO3)4_group_204_000005_relaxed.cif,-0.0016921833,-3.387739277479402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl3(FeO3)4_group_204_000005_relaxed.cif,-2.5733871,YAl3(FeO3)4_group_204_000005,4.2,2.1354156504062622
CrystalFormer-mp20,formula_ZnO_group_7_000022_relaxed.cif,0.99892116,-0.3401425238829653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnO_group_7_000022_relaxed.cif,-1.7283828,ZnO_group_7_000022,4.0,0.0
CrystalFormer-mp20,formula_Y3Pt_group_176_000008_relaxed.cif,-0.0006278977,-0.1459242656891243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y3Pt_group_176_000008_relaxed.cif,-0.7055757,Y3Pt_group_176_000008,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Yb3(Ga2Si)2_group_65_000142_relaxed.cif,0.00018642843,-1.5924469465940974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb3(Ga2Si)2_group_65_000142_relaxed.cif,-0.5151931,Yb3(Ga2Si)2_group_65_000142,4.444444444444445,2.1659542988464366
CrystalFormer-mp20,formula_YAl2O7_group_191_000169_relaxed.cif,-0.0002531521,-8.60621733716466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl2O7_group_191_000169_relaxed.cif,-0.9150959,YAl2O7_group_191_000169,3.4,4.31740662898458
CrystalFormer-mp20,formula_Y6Pd7Pt_group_148_000077_relaxed.cif,0.00029543415,-1.978788448209766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y6Pd7Pt_group_148_000077_relaxed.cif,-0.9758079,Y6Pd7Pt_group_148_000077,8.428571428571429,0.4948716593053935
CrystalFormer-mp20,formula_YbVO5_group_119_000046_relaxed.cif,-0.0010173395,-16.133846715435844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbVO5_group_119_000046_relaxed.cif,-0.77668273,YbVO5_group_119_000046,3.4285714285714284,0.9035079029052513
CrystalFormer-mp20,formula_ZrTi2O5_group_123_000062_relaxed.cif,-0.0021217912,-8.296108705770083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrTi2O5_group_123_000062_relaxed.cif,-2.907469,ZrTi2O5_group_123_000062,6.0,4.0
CrystalFormer-mp20,formula_Y2CuTeO_group_140_000189_relaxed.cif,-0.00083305687,-9.427281118111916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CuTeO_group_140_000189_relaxed.cif,-0.5058602,Y2CuTeO_group_140_000189,3.2,1.9390719429665317
CrystalFormer-mp20,formula_YbCuSe2_group_122_000015_relaxed.cif,-0.0007405728,-0.2789501387656798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbCuSe2_group_122_000015_relaxed.cif,-1.2377244,YbCuSe2_group_122_000015,3.0,1.0
CrystalFormer-mp20,formula_YbWCl2O3_group_36_000130_relaxed.cif,1.001195,-2.232587835917488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbWCl2O3_group_36_000130_relaxed.cif,-2.001009,YbWCl2O3_group_36_000130,2.0,0.9258200997725514
CrystalFormer-mp20,formula_Yb(SmIn)2_group_8_000154_relaxed.cif,6.345287e-05,-1.3971771679512992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb(SmIn)2_group_8_000154_relaxed.cif,-0.3560269,Yb(SmIn)2_group_8_000154,5.8,1.7204650534085253
CrystalFormer-mp20,formula_ZrTi2O8_group_119_000082_relaxed.cif,-0.00023176894,-6.7365146321616125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrTi2O8_group_119_000082_relaxed.cif,-1.9898117,ZrTi2O8_group_119_000082,3.272727272727273,2.5258989071726914
CrystalFormer-mp20,formula_Y2Cu_group_64_000011_relaxed.cif,-0.00040576234,-9.007277096882522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Cu_group_64_000011_relaxed.cif,-0.17305373,Y2Cu_group_64_000011,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_YbAlCuSiGe_group_187_000062_relaxed.cif,7.524714e-05,-5.189153703701739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbAlCuSiGe_group_187_000062_relaxed.cif,0.019032478,YbAlCuSiGe_group_187_000062,6.4,1.3564659966250536
CrystalFormer-mp20,formula_WBr_group_12_000856_relaxed.cif,0.0013031587,-1.062203237701853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WBr_group_12_000856_relaxed.cif,0.023712352,WBr_group_12_000856,3.5,1.5
CrystalFormer-mp20,formula_YGa8_group_139_000408_relaxed.cif,-9.613484e-05,-1.7740564917370822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YGa8_group_139_000408_relaxed.cif,-0.30015954,YGa8_group_139_000408,5.777777777777778,0.9162456945817024
CrystalFormer-mp20,formula_ZrTe6_group_166_000148_relaxed.cif,-0.00064246356,-0.7957429643953478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrTe6_group_166_000148_relaxed.cif,-0.0012949258,ZrTe6_group_166_000148,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_YbZnS2_group_122_000041_relaxed.cif,0.9997741,-1.721570489281916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbZnS2_group_122_000041_relaxed.cif,-1.7562138,YbZnS2_group_122_000041,3.0,1.0
CrystalFormer-mp20,formula_WO_group_11_000048_relaxed.cif,-0.0015483946,-2.376534697427432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WO_group_11_000048_relaxed.cif,-0.49199337,WO_group_11_000048,2.0,0.0
CrystalFormer-mp20,formula_YbTe4_group_141_000046_relaxed.cif,0.99870026,-0.731506982607069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbTe4_group_141_000046_relaxed.cif,-0.82352495,YbTe4_group_141_000046,3.2,0.39999999999999997
CrystalFormer-mp20,formula_Y2Zr4Ir_group_128_000014_relaxed.cif,-0.00032100827,-2.981393110990289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Zr4Ir_group_128_000014_relaxed.cif,0.20078486,Y2Zr4Ir_group_128_000014,2.857142857142857,2.231499907401901
CrystalFormer-mp20,formula_ZnSbRu_group_216_000051_relaxed.cif,-0.00047661364,-1.3502071729510766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnSbRu_group_216_000051_relaxed.cif,-0.26817167,ZnSbRu_group_216_000051,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_ZrS6_group_166_000204_relaxed.cif,0.0026098564,-3.348904875695132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrS6_group_166_000204_relaxed.cif,-0.97333264,ZrS6_group_166_000204,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_Y2Er2TeSe_group_26_000022_relaxed.cif,-0.00086962804,-0.954543845110394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Er2TeSe_group_26_000022_relaxed.cif,-1.1585219,Y2Er2TeSe_group_26_000022,4.0,1.5275252316519468
CrystalFormer-mp20,formula_YIn2Ga15_group_191_000256_relaxed.cif,-0.00078092515,-1.7672689732120446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YIn2Ga15_group_191_000256_relaxed.cif,-0.24297994,YIn2Ga15_group_191_000256,3.111111111111111,2.9228769862146455
CrystalFormer-mp20,formula_Y4(AlCu2)3_group_38_000301_relaxed.cif,0.0006284155,-3.429524675169668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4(AlCu2)3_group_38_000301_relaxed.cif,-0.34899926,Y4(AlCu2)3_group_38_000301,4.769230769230769,2.693406369232553
CrystalFormer-mp20,formula_Zr3Al3Fe_group_189_000020_relaxed.cif,0.0017088763,-1.03030324409361e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr3Al3Fe_group_189_000020_relaxed.cif,-0.48713917,Zr3Al3Fe_group_189_000020,3.4285714285714284,2.664965443739661
CrystalFormer-mp20,formula_Y8UCuSn2_group_193_000185_relaxed.cif,-0.00030157715,-1.894208870304931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y8UCuSn2_group_193_000185_relaxed.cif,-0.2768063,Y8UCuSn2_group_193_000185,6.0,3.6742346141747673
CrystalFormer-mp20,formula_YbGa6_group_204_000019_relaxed.cif,0.005142331,-2.4409636007215383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbGa6_group_204_000019_relaxed.cif,0.08961052,YbGa6_group_204_000019,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_YCu9_group_47_000043_relaxed.cif,0.0012436472,-2.4285922337426067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCu9_group_47_000043_relaxed.cif,0.084164456,YCu9_group_47_000043,3.8,0.8717797887081347
CrystalFormer-mp20,formula_Y4Ru7_group_229_000032_relaxed.cif,0.0023344755,-2.232094084836832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4Ru7_group_229_000032_relaxed.cif,0.43734798,Y4Ru7_group_229_000032,7.2727272727272725,0.9620913858416695
CrystalFormer-mp20,formula_ZnSi_group_64_000040_relaxed.cif,0.00029351562,-0.461182546828449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnSi_group_64_000040_relaxed.cif,0.19279668,ZnSi_group_64_000040,6.0,2.0
CrystalFormer-mp20,formula_ZnRuO6_group_166_000739_relaxed.cif,-0.0022713952,-5.557944610001032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnRuO6_group_166_000739_relaxed.cif,-1.0014447,ZnRuO6_group_166_000739,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Y2In3_group_193_000103_relaxed.cif,0.0011602007,-2.364234381772313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2In3_group_193_000103_relaxed.cif,-0.39239365,Y2In3_group_193_000103,4.4,2.939387691339814
CrystalFormer-mp20,formula_YS_group_36_000042_relaxed.cif,-0.0017411262,-0.5920177208141586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YS_group_36_000042_relaxed.cif,-2.2157788,YS_group_36_000042,5.5,0.5
CrystalFormer-mp20,formula_Y2Cr2Fe5(B2C)2_group_10_000083_relaxed.cif,-0.0010990091,-7.160383931521886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Cr2Fe5(B2C)2_group_10_000083_relaxed.cif,-0.08537892,Y2Cr2Fe5(B2C)2_group_10_000083,2.6666666666666665,1.7384539747207066
CrystalFormer-mp20,formula_Zn2Si5Ag_group_121_000056_relaxed.cif,6.826967e-05,-0.9011749416385508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2Si5Ag_group_121_000056_relaxed.cif,0.15978661,Zn2Si5Ag_group_121_000056,3.5,0.5
CrystalFormer-mp20,formula_YbGa10_group_71_000007_relaxed.cif,-0.0007061884,-1.4129791007826629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbGa10_group_71_000007_relaxed.cif,-0.18382433,YbGa10_group_71_000007,4.363636363636363,0.642824346533225
CrystalFormer-mp20,formula_Y2CuSi3_group_72_000014_relaxed.cif,0.00042570755,-1.4596151687646293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CuSi3_group_72_000014_relaxed.cif,-0.5603999,Y2CuSi3_group_72_000014,5.0,2.516611478423583
CrystalFormer-mp20,formula_Yb3Ga8_group_71_000004_relaxed.cif,-0.0013542548,-1.0783112869418965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb3Ga8_group_71_000004_relaxed.cif,-0.47822708,Yb3Ga8_group_71_000004,4.909090909090909,2.64418901313618
CrystalFormer-mp20,formula_Zr6Ir_group_223_000023_relaxed.cif,-0.0002431199,-1.663886030678163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr6Ir_group_223_000023_relaxed.cif,1.3629788,Zr6Ir_group_223_000023,2.5714285714285716,1.3997084244475304
CrystalFormer-mp20,formula_Y5Er2Cr6Fe2O19_group_6_000102_relaxed.cif,0.999835,-1.7674935407681005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y5Er2Cr6Fe2O19_group_6_000102_relaxed.cif,-2.2971344,Y5Er2Cr6Fe2O19_group_6_000102,2.588235294117647,1.2394886768062046
CrystalFormer-mp20,formula_YIn10_group_71_000126_relaxed.cif,-0.00037617236,-1.547262570667576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YIn10_group_71_000126_relaxed.cif,-0.06082751,YIn10_group_71_000126,6.7272727272727275,1.9112541856026035
CrystalFormer-mp20,formula_Yb_group_166_000563_relaxed.cif,-0.0012203753,-0.0387397535805952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb_group_166_000563_relaxed.cif,0.07182729,Yb_group_166_000563,6.0,0.0
CrystalFormer-mp20,formula_YHfTiZnSnO3_group_36_000135_relaxed.cif,-0.00068587065,-5.236675712419578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YHfTiZnSnO3_group_36_000135_relaxed.cif,-2.081325,YHfTiZnSnO3_group_36_000135,2.625,0.8569568250501305
CrystalFormer-mp20,formula_Y3(SiO)2_group_71_000062_relaxed.cif,-0.0018858463,-3.87511500187824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y3(SiO)2_group_71_000062_relaxed.cif,-1.7742004,Y3(SiO)2_group_71_000062,2.0,0.0
CrystalFormer-mp20,formula_YBi2_group_139_000772_relaxed.cif,-0.0011587217,-1.8971532899037544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YBi2_group_139_000772_relaxed.cif,-0.2143493,YBi2_group_139_000772,5.333333333333333,0.4714045207910316
CrystalFormer-mp20,formula_Y2Al5Cu_group_99_000001_relaxed.cif,0.00030441955,-5.213048043439197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Al5Cu_group_99_000001_relaxed.cif,-0.4699226,Y2Al5Cu_group_99_000001,5.625,2.54644359843292
CrystalFormer-mp20,formula_YS3_group_59_000038_relaxed.cif,1.0008729,-7.98068194893481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YS3_group_59_000038_relaxed.cif,-1.5235169,YS3_group_59_000038,4.5,2.598076211353316
CrystalFormer-mp20,formula_Zn2Ge_group_122_000026_relaxed.cif,-0.0002226159,-0.4946893120556085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2Ge_group_122_000026_relaxed.cif,0.21654132,Zn2Ge_group_122_000026,8.0,2.8284271247461903
CrystalFormer-mp20,formula_YErCu2S3_group_31_000061_relaxed.cif,1.002044,-1.5677745134045196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YErCu2S3_group_31_000061_relaxed.cif,-1.5377191,YErCu2S3_group_31_000061,3.0,1.0690449676496976
CrystalFormer-mp20,formula_YCr4Cu3_group_204_000059_relaxed.cif,0.00048942864,-1.6916435949268291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCr4Cu3_group_204_000059_relaxed.cif,0.48485145,YCr4Cu3_group_204_000059,8.0,0.0
CrystalFormer-mp20,formula_Yb2Re_group_84_000010_relaxed.cif,-0.0006082654,-2.8078060525256947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Re_group_84_000010_relaxed.cif,0.45748076,Yb2Re_group_84_000010,6.0,1.4142135623730951
CrystalFormer-mp20,formula_Yb2ErGa10_group_44_000030_relaxed.cif,-0.0008403845,-1.89827614261793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2ErGa10_group_44_000030_relaxed.cif,-0.43010855,Yb2ErGa10_group_44_000030,5.6923076923076925,1.2015768732164083
CrystalFormer-mp20,formula_YHfSbPt_group_129_000177_relaxed.cif,-0.0013624653,-0.1642091111728582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YHfSbPt_group_129_000177_relaxed.cif,-0.9462303,YHfSbPt_group_129_000177,5.0,1.7320508075688772
CrystalFormer-mp20,formula_Zn4Fe3_group_160_000181_relaxed.cif,-0.00023120642,-2.872102060497314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn4Fe3_group_160_000181_relaxed.cif,-0.021175697,Zn4Fe3_group_160_000181,6.857142857142857,0.34992710611188266
CrystalFormer-mp20,formula_Y2CuPb3_group_193_000151_relaxed.cif,-7.3224306e-05,-1.960799847401136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CuPb3_group_193_000151_relaxed.cif,-0.32342708,Y2CuPb3_group_193_000151,6.0,0.0
CrystalFormer-mp20,formula_YbCdMoO_group_11_000175_relaxed.cif,0.00021106377,-0.6877321949647898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbCdMoO_group_11_000175_relaxed.cif,-0.9145396,YbCdMoO_group_11_000175,4.5,2.29128784747792
CrystalFormer-mp20,formula_Zr3Pd_group_200_000018_relaxed.cif,0.00070367754,-8.926043894499259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr3Pd_group_200_000018_relaxed.cif,-0.35603616,Zr3Pd_group_200_000018,4.5,4.330127018922194
CrystalFormer-mp20,formula_YbCuO3_group_176_000026_relaxed.cif,-0.00030303,-3.3284907754091657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbCuO3_group_176_000026_relaxed.cif,-1.9234957,YbCuO3_group_176_000026,4.8,3.919183588453085
CrystalFormer-mp20,formula_Y2Si_group_43_000008_relaxed.cif,-0.00023626164,-2.411524738110249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Si_group_43_000008_relaxed.cif,-0.6369336,Y2Si_group_43_000008,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_ZnCr4S7_group_186_000140_relaxed.cif,0.0003578514,-2.66632723764672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnCr4S7_group_186_000140_relaxed.cif,-0.7472478,ZnCr4S7_group_186_000140,2.0833333333333335,0.9537935951882998
CrystalFormer-mp20,formula_Y2CuP3Pt2_group_15_000288_relaxed.cif,1.0007925,-1.7795431916696958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2CuP3Pt2_group_15_000288_relaxed.cif,-1.1087599,Y2CuP3Pt2_group_15_000288,4.5,2.598076211353316
CrystalFormer-mp20,formula_Y12PtRh_group_148_000131_relaxed.cif,0.00047886,-2.585815272703254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y12PtRh_group_148_000131_relaxed.cif,-0.31495976,Y12PtRh_group_148_000131,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_YReB2_group_63_000066_relaxed.cif,-0.00083917007,-3.031468465210944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YReB2_group_63_000066_relaxed.cif,-0.30455625,YReB2_group_63_000066,2.0,0.0
CrystalFormer-mp20,formula_Zn_group_160_000011_relaxed.cif,-0.0011177212,-1.8478015496305216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn_group_160_000011_relaxed.cif,-0.02269493,Zn_group_160_000011,7.8,1.4696938456699074
CrystalFormer-mp20,formula_YbRuS4_group_74_000029_relaxed.cif,0.0027950332,-2.621326342049788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbRuS4_group_74_000029_relaxed.cif,-1.2251122,YbRuS4_group_74_000029,3.3333333333333335,2.2110831935702664
CrystalFormer-mp20,formula_ZrCl6_group_166_000236_relaxed.cif,0.99800503,-2.49251141063747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrCl6_group_166_000236_relaxed.cif,-1.6937292,ZrCl6_group_166_000236,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_YIn_group_127_000127_relaxed.cif,0.00062918663,-2.1304578740739752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YIn_group_127_000127_relaxed.cif,0.11317992,YIn_group_127_000127,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Y2MnGe5_group_115_000021_relaxed.cif,-0.0008815229,-0.4150963871119139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2MnGe5_group_115_000021_relaxed.cif,-0.528354,Y2MnGe5_group_115_000021,5.0,2.9154759474226504
CrystalFormer-mp20,formula_Y4IrRu6_group_229_000114_relaxed.cif,0.0030299723,-2.5141530722601675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y4IrRu6_group_229_000114_relaxed.cif,0.33541247,Y4IrRu6_group_229_000114,7.2727272727272725,0.9620913858416695
CrystalFormer-mp20,formula_YbTe_group_62_000794_relaxed.cif,0.0017309487,-0.9863870083790752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbTe_group_62_000794_relaxed.cif,-1.7080084,YbTe_group_62_000794,4.0,0.0
CrystalFormer-mp20,formula_YU2O4_group_71_000145_relaxed.cif,-0.0005434081,-2.038152909730657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YU2O4_group_71_000145_relaxed.cif,-3.1244872,YU2O4_group_71_000145,3.4285714285714284,0.9035079029052513
CrystalFormer-mp20,formula_YbGa8_group_71_000010_relaxed.cif,-0.0012738071,-0.2051574995577639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbGa8_group_71_000010_relaxed.cif,-0.26688978,YbGa8_group_71_000010,5.777777777777778,1.227262335243029
CrystalFormer-mp20,formula_WS5_group_129_000095_relaxed.cif,0.0002505295,-2.266761546118752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WS5_group_129_000095_relaxed.cif,-0.52577597,WS5_group_129_000095,2.0,0.0
CrystalFormer-mp20,formula_YAgN2O3_group_8_000168_relaxed.cif,0.00043632463,-2.120202705335609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAgN2O3_group_8_000168_relaxed.cif,-0.5398745,YAgN2O3_group_8_000168,2.0,0.0
CrystalFormer-mp20,formula_ZrAl2C_group_123_000333_relaxed.cif,-0.0011825264,-8.683655671863844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrAl2C_group_123_000333_relaxed.cif,0.5176016,ZrAl2C_group_123_000333,7.5,2.8722813232690143
CrystalFormer-mp20,formula_Y3S_group_11_000067_relaxed.cif,-0.0027521998,-0.5830265641097779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y3S_group_11_000067_relaxed.cif,-1.1338118,Y3S_group_11_000067,5.5,2.958039891549808
CrystalFormer-mp20,formula_Y6FeCoO6_group_148_000217_relaxed.cif,0.0017375015,-2.4281754931920453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y6FeCoO6_group_148_000217_relaxed.cif,-2.600003,Y6FeCoO6_group_148_000217,4.714285714285714,0.6998542122237651
CrystalFormer-mp20,formula_ZnNi6_group_160_000210_relaxed.cif,0.0012923963,-2.696080487678159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnNi6_group_160_000210_relaxed.cif,0.67540944,ZnNi6_group_160_000210,7.714285714285714,1.7496355305594127
CrystalFormer-mp20,formula_WSe10S_group_156_000205_relaxed.cif,0.16775025,-7.885281127766112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WSe10S_group_156_000205_relaxed.cif,-0.3957554,WSe10S_group_156_000205,3.4166666666666665,1.3202482931462383
CrystalFormer-mp20,formula_WSeS_group_31_000055_relaxed.cif,0.00049705803,-0.5869699512887684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WSeS_group_31_000055_relaxed.cif,-0.8315499,WSeS_group_31_000055,4.0,1.632993161855452
CrystalFormer-mp20,formula_Y3ErS2_group_36_000060_relaxed.cif,-0.002393499,-0.0098179011788973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y3ErS2_group_36_000060_relaxed.cif,-1.5510472,Y3ErS2_group_36_000060,4.0,1.5275252316519468
CrystalFormer-mp20,formula_Yb(In2Ga)2_group_71_000310_relaxed.cif,-0.00054581463,4.4786084934414264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb(In2Ga)2_group_71_000310_relaxed.cif,-0.25858578,Yb(In2Ga)2_group_71_000310,5.142857142857143,1.245399698154478
CrystalFormer-mp20,formula_ZnO3_group_161_000002_relaxed.cif,0.9886966,-18.30674855006802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnO3_group_161_000002_relaxed.cif,0.28436762,ZnO3_group_161_000002,4.5,0.8660254037844386
CrystalFormer-mp20,formula_ZnO2_group_7_000008_relaxed.cif,1.0005964,-1.9389673572920346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnO2_group_7_000008_relaxed.cif,-1.114349,ZnO2_group_7_000008,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Yb2Tm(Al2Ga)4_group_139_000390_relaxed.cif,-0.00019774586,-2.185091830199287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Tm(Al2Ga)4_group_139_000390_relaxed.cif,-0.3474943,Yb2Tm(Al2Ga)4_group_139_000390,5.066666666666666,1.5260697523012798
CrystalFormer-mp20,formula_YAl6_group_166_000639_relaxed.cif,0.00047571212,-3.1819728213865885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl6_group_166_000639_relaxed.cif,-0.31288692,YAl6_group_166_000639,6.0,2.449489742783178
CrystalFormer-mp20,formula_Y_group_62_000339_relaxed.cif,-0.00093949586,-1.3544037245672669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y_group_62_000339_relaxed.cif,-0.019361228,Y_group_62_000339,10.0,0.0
CrystalFormer-mp20,formula_Zr2CrFe6_group_164_000118_relaxed.cif,-0.0003726706,-1.1728216559590074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr2CrFe6_group_164_000118_relaxed.cif,-0.08966842,Zr2CrFe6_group_164_000118,6.666666666666667,2.8674417556808756
CrystalFormer-mp20,formula_YAl3_group_191_000194_relaxed.cif,-0.00043988973,-3.3467663622835144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl3_group_191_000194_relaxed.cif,-0.30677307,YAl3_group_191_000194,3.5,2.598076211353316
CrystalFormer-mp20,formula_WO3_group_160_000121_relaxed.cif,0.996433,-7.434042414376631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WO3_group_160_000121_relaxed.cif,0.98677754,WO3_group_160_000121,6.0,0.0
CrystalFormer-mp20,formula_Y2MnO4_group_14_000106_relaxed.cif,1.0013256,-0.2515914026248507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2MnO4_group_14_000106_relaxed.cif,-3.3530862,Y2MnO4_group_14_000106,4.0,1.5118578920369088
CrystalFormer-mp20,formula_YbO4_group_141_000106_relaxed.cif,0.00076975673,-5.528955240153189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbO4_group_141_000106_relaxed.cif,-1.3821614,YbO4_group_141_000106,3.2,4.4
CrystalFormer-mp20,formula_YbTi2O_group_31_000080_relaxed.cif,-0.00071952865,-0.2276192753200282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbTi2O_group_31_000080_relaxed.cif,-1.5720266,YbTi2O_group_31_000080,2.5,0.8660254037844386
CrystalFormer-mp20,formula_YbAl2Fe2C3_group_1_000277_relaxed.cif,0.001773186,-0.1053562386894969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbAl2Fe2C3_group_1_000277_relaxed.cif,-0.10788889,YbAl2Fe2C3_group_1_000277,3.25,2.5860201081971503
CrystalFormer-mp20,formula_YbTl2MoO4_group_87_000044_relaxed.cif,-0.00012779981,-4.384808715819428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbTl2MoO4_group_87_000044_relaxed.cif,-2.0178738,YbTl2MoO4_group_87_000044,3.5,2.8722813232690143
CrystalFormer-mp20,formula_Zr2TiN3_group_2_000422_relaxed.cif,-0.0017709397,-2.4210589455643524e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr2TiN3_group_2_000422_relaxed.cif,-1.8603438,Zr2TiN3_group_2_000422,6.0,0.0
CrystalFormer-mp20,formula_YbSm2EuMgZn2InGe_group_25_000039_relaxed.cif,-0.0001495257,-3.009556192857206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbSm2EuMgZn2InGe_group_25_000039_relaxed.cif,-0.40439427,YbSm2EuMgZn2InGe_group_25_000039,2.888888888888889,2.1314806770278754
CrystalFormer-mp20,formula_Zr2Sn3C_group_193_000163_relaxed.cif,-0.0008678585,-5.660476439990421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr2Sn3C_group_193_000163_relaxed.cif,-0.15760484,Zr2Sn3C_group_193_000163,4.666666666666667,2.748737083745107
CrystalFormer-mp20,formula_WS3_group_194_000339_relaxed.cif,0.00043389946,-5.713552180112487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WS3_group_194_000339_relaxed.cif,-0.0057162195,WS3_group_194_000339,10.5,0.8660254037844386
CrystalFormer-mp20,formula_YbNd2EuDyY2(Ga5Si)3_group_44_000088_relaxed.cif,-6.522611e-05,-3.997022057076366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbNd2EuDyY2(Ga5Si)3_group_44_000088_relaxed.cif,-0.55292535,YbNd2EuDyY2(Ga5Si)3_group_44_000088,3.68,2.2399999999999998
CrystalFormer-mp20,formula_Zr2Al3Cu_group_193_000164_relaxed.cif,0.0018789917,-4.355060364081898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr2Al3Cu_group_193_000164_relaxed.cif,-0.38712496,Zr2Al3Cu_group_193_000164,9.0,2.23606797749979
CrystalFormer-mp20,formula_Y6OsRu7_group_148_000155_relaxed.cif,-0.0012966245,-1.132017480427245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y6OsRu7_group_148_000155_relaxed.cif,-0.18791811,Y6OsRu7_group_148_000155,7.142857142857143,0.9897433186107869
CrystalFormer-mp20,formula_YCu3Ru4_group_204_000057_relaxed.cif,0.0016377978,-2.5595795422997707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCu3Ru4_group_204_000057_relaxed.cif,0.40487567,YCu3Ru4_group_204_000057,8.0,0.0
CrystalFormer-mp20,formula_ZnCuS2_group_122_000008_relaxed.cif,0.9985907,-7.160474774366988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnCuS2_group_122_000008_relaxed.cif,-0.7607516,ZnCuS2_group_122_000008,4.0,0.0
CrystalFormer-mp20,formula_YGa3_group_191_000049_relaxed.cif,-0.0008117892,-2.1473364505664767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YGa3_group_191_000049_relaxed.cif,-0.53889626,YGa3_group_191_000049,6.5,4.330127018922194
CrystalFormer-mp20,formula_Zn2CuSnGe4_group_121_000041_relaxed.cif,0.0014694594,-1.0856273684343385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2CuSnGe4_group_121_000041_relaxed.cif,0.0274539,Zn2CuSnGe4_group_121_000041,3.5,0.5
CrystalFormer-mp20,formula_Zn2CuSi4Ge_group_121_000015_relaxed.cif,-0.00051625445,-1.0609705018442983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2CuSi4Ge_group_121_000015_relaxed.cif,0.0056886226,Zn2CuSi4Ge_group_121_000015,4.0,0.0
CrystalFormer-mp20,formula_YZrAsS_group_109_000032_relaxed.cif,-0.0016578175,-2.0842101712493344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YZrAsS_group_109_000032_relaxed.cif,-1.7444922,YZrAsS_group_109_000032,2.5,2.0615528128088303
CrystalFormer-mp20,formula_ZrCr6_group_166_000637_relaxed.cif,0.00027170777,-5.235583154460786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrCr6_group_166_000637_relaxed.cif,1.0812411,ZrCr6_group_166_000637,6.0,0.0
CrystalFormer-mp20,formula_YFe4(CuO4)3_group_204_000004_relaxed.cif,0.00017146766,-1.3746909962048084e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YFe4(CuO4)3_group_204_000004_relaxed.cif,-1.7536491,YFe4(CuO4)3_group_204_000004,4.2,2.1354156504062622
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CrystalFormer-mp20,formula_Yb4Pb_group_136_000043_relaxed.cif,0.00084591657,-3.983673057384722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb4Pb_group_136_000043_relaxed.cif,-0.31612325,Yb4Pb_group_136_000043,7.2,0.39999999999999997
CrystalFormer-mp20,formula_Zn3Ge_group_122_000083_relaxed.cif,0.0010531917,-0.5205103553668183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn3Ge_group_122_000083_relaxed.cif,0.046079025,Zn3Ge_group_122_000083,7.0,1.0
CrystalFormer-mp20,formula_YCu3O10_group_204_000077_relaxed.cif,-0.0013078675,-3.695851647111671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YCu3O10_group_204_000077_relaxed.cif,-0.2864359,YCu3O10_group_204_000077,3.0,2.2677868380553634
CrystalFormer-mp20,formula_WClO3_group_4_000082_relaxed.cif,0.00078709424,-0.6879865781269376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WClO3_group_4_000082_relaxed.cif,-1.7736902,WClO3_group_4_000082,1.8,0.7483314773547883
CrystalFormer-mp20,formula_YbUCu2As(WO2)2_group_107_000083_relaxed.cif,0.00027011335,-1.4593156851284654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbUCu2As(WO2)2_group_107_000083_relaxed.cif,-1.5326991,YbUCu2As(WO2)2_group_107_000083,4.363636363636363,3.8440680930665407
CrystalFormer-mp20,formula_YbCd2_group_139_000085_relaxed.cif,-0.0028094389,-0.4663930284440957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbCd2_group_139_000085_relaxed.cif,-0.38162857,YbCd2_group_139_000085,5.333333333333333,1.885618083164127
CrystalFormer-mp20,formula_Zn3Si_group_122_000054_relaxed.cif,0.0011455193,-0.4680170078826898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn3Si_group_122_000054_relaxed.cif,0.13068572,Zn3Si_group_122_000054,4.0,0.0
CrystalFormer-mp20,formula_Zr12MnPd2_group_166_000365_relaxed.cif,0.00016877055,-3.7663176985301416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr12MnPd2_group_166_000365_relaxed.cif,1.1685731,Zr12MnPd2_group_166_000365,5.6,3.2000000000000006
CrystalFormer-mp20,formula_YWO4_group_88_000043_relaxed.cif,0.9977548,-0.8676921492812042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YWO4_group_88_000043_relaxed.cif,-2.743625,YWO4_group_88_000043,2.0,1.4142135623730951
CrystalFormer-mp20,formula_YbO2_group_88_000030_relaxed.cif,0.00057505816,-21.98830123216849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbO2_group_88_000030_relaxed.cif,-1.985161,YbO2_group_88_000030,4.0,2.8284271247461903
CrystalFormer-mp20,formula_Y6Ru_group_87_000036_relaxed.cif,0.0008107908,-2.0455036718238166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y6Ru_group_87_000036_relaxed.cif,-0.095690764,Y6Ru_group_87_000036,3.4285714285714284,3.063944369932459
CrystalFormer-mp20,formula_YN2_group_227_000083_relaxed.cif,-0.0018279552,-20.26552798776637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YN2_group_227_000083_relaxed.cif,0.21730179,YN2_group_227_000083,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_YB12_group_191_000002_relaxed.cif,-0.0010794997,-13.758386642778614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YB12_group_191_000002_relaxed.cif,-0.06052451,YB12_group_191_000002,2.769230769230769,2.6646935501059645
CrystalFormer-mp20,formula_ZnHg_group_122_000038_relaxed.cif,-0.0009190887,-1.0881219485587743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnHg_group_122_000038_relaxed.cif,0.092021525,ZnHg_group_122_000038,4.0,0.0
CrystalFormer-mp20,formula_ZnOsW(NO2)2_group_4_000091_relaxed.cif,-0.0013134815,-0.2877585672942442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnOsW(NO2)2_group_4_000091_relaxed.cif,-1.0848129,ZnOsW(NO2)2_group_4_000091,2.4444444444444446,1.4989708403591155
CrystalFormer-mp20,formula_Zn3WO3_group_160_000039_relaxed.cif,-0.0049401782,-11.141249806121843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn3WO3_group_160_000039_relaxed.cif,-0.31919473,Zn3WO3_group_160_000039,5.142857142857143,0.989743318610787
CrystalFormer-mp20,formula_ZnSe_group_4_000047_relaxed.cif,-0.0006858744,-1.0041410325434683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnSe_group_4_000047_relaxed.cif,-0.3121878,ZnSe_group_4_000047,6.0,0.0
CrystalFormer-mp20,formula_YbLu4(MgCo2)2_group_65_000071_relaxed.cif,-0.00014515221,-1.3831044020161345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbLu4(MgCo2)2_group_65_000071_relaxed.cif,-0.13064632,YbLu4(MgCo2)2_group_65_000071,2.909090909090909,2.874797872880345
CrystalFormer-mp20,formula_ZnCu2Si5_group_121_000024_relaxed.cif,-0.00033921376,-1.0773367668972038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnCu2Si5_group_121_000024_relaxed.cif,0.021570385,ZnCu2Si5_group_121_000024,4.0,0.0
CrystalFormer-mp20,formula_ZnTe_group_186_000115_relaxed.cif,-0.0004919842,-2.788103142300356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnTe_group_186_000115_relaxed.cif,-0.4327877,ZnTe_group_186_000115,6.0,0.0
CrystalFormer-mp20,formula_YAsOs_group_109_000033_relaxed.cif,-0.0008050427,-0.2693471999566118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAsOs_group_109_000033_relaxed.cif,-0.35915756,YAsOs_group_109_000033,2.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_Yb2Al4Ru_group_87_000030_relaxed.cif,-0.0008172244,-2.302778548417446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Al4Ru_group_87_000030_relaxed.cif,-0.39071107,Yb2Al4Ru_group_87_000030,3.4285714285714284,3.063944369932459
CrystalFormer-mp20,formula_YSnS6_group_186_000044_relaxed.cif,1.0015188,-11.734902649827353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YSnS6_group_186_000044_relaxed.cif,-1.0899,YSnS6_group_186_000044,3.0,0.0
CrystalFormer-mp20,formula_WS2_group_74_000168_relaxed.cif,0.005258117,-4.710133905961761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WS2_group_74_000168_relaxed.cif,-0.47736007,WS2_group_74_000168,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_YbAl2(Ga2W)2_group_71_000143_relaxed.cif,4.672259e-05,-1.5613290570608216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbAl2(Ga2W)2_group_71_000143_relaxed.cif,-0.21668887,YbAl2(Ga2W)2_group_71_000143,4.444444444444445,2.4993826398226653
CrystalFormer-mp20,formula_ZnS2_group_74_000210_relaxed.cif,-0.0002468601,-2.54147112487212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnS2_group_74_000210_relaxed.cif,-0.8225297,ZnS2_group_74_000210,2.0,1.4142135623730951
CrystalFormer-mp20,formula_YbZn2AgSn2GeAu_group_186_000080_relaxed.cif,0.0002759397,-0.833573963513776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbZn2AgSn2GeAu_group_186_000080_relaxed.cif,-0.3203967,YbZn2AgSn2GeAu_group_186_000080,4.5,0.7071067811865476
CrystalFormer-mp20,formula_Yb2SmGa8_group_71_000317_relaxed.cif,-0.00092996657,-1.53059436024014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2SmGa8_group_71_000317_relaxed.cif,-0.4835028,Yb2SmGa8_group_71_000317,3.6363636363636362,1.36666330712481
CrystalFormer-mp20,formula_Y2Si2Ru_group_64_000031_relaxed.cif,0.0006243512,-0.6303348984355169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Si2Ru_group_64_000031_relaxed.cif,-0.8402407,Y2Si2Ru_group_64_000031,4.0,0.8944271909999159
CrystalFormer-mp20,formula_YbCu_group_131_000003_relaxed.cif,-0.00092268735,-2.30172660281666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbCu_group_131_000003_relaxed.cif,-0.22249407,YbCu_group_131_000003,2.0,0.0
CrystalFormer-mp20,formula_WO6_group_166_000614_relaxed.cif,0.0008190237,-14.8059429983889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WO6_group_166_000614_relaxed.cif,0.51799273,WO6_group_166_000614,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_YAs_group_107_000051_relaxed.cif,-0.0017990172,-1.8172230580396525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAs_group_107_000051_relaxed.cif,-1.674475,YAs_group_107_000051,4.0,0.0
CrystalFormer-mp20,formula_ZnGa_group_225_001001_relaxed.cif,-0.0013843514,-1.698596120626567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnGa_group_225_001001_relaxed.cif,-0.043863475,ZnGa_group_225_001001,6.0,0.0
CrystalFormer-mp20,formula_WS4_group_164_000159_relaxed.cif,8.696318e-05,-10.194911969581486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WS4_group_164_000159_relaxed.cif,0.3468515,WS4_group_164_000159,5.4,2.244994432064365
CrystalFormer-mp20,formula_YbTm(In2Ga5)2_group_71_000087_relaxed.cif,-0.001263991,-1.5577953919588852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbTm(In2Ga5)2_group_71_000087_relaxed.cif,-0.26850748,YbTm(In2Ga5)2_group_71_000087,5.375,4.2260353760942415
CrystalFormer-mp20,formula_Y13ErCu7_group_6_000081_relaxed.cif,0.0011353344,-0.7816523673972408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y13ErCu7_group_6_000081_relaxed.cif,-0.17158785,Y13ErCu7_group_6_000081,2.9047619047619047,1.8747637795266214
CrystalFormer-mp20,formula_ZrCuSF_group_129_000180_relaxed.cif,0.99920404,-2.541752684128866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrCuSF_group_129_000180_relaxed.cif,-1.8179075,ZrCuSF_group_129_000180,7.0,1.7320508075688772
CrystalFormer-mp20,formula_YSe_group_11_000108_relaxed.cif,-0.0013159588,-8.313096471804373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YSe_group_11_000108_relaxed.cif,-2.017504,YSe_group_11_000108,5.0,0.0
CrystalFormer-mp20,formula_ZrTaS4_group_141_000065_relaxed.cif,0.002680555,-5.172938879328818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrTaS4_group_141_000065_relaxed.cif,-0.6197041,ZrTaS4_group_141_000065,4.0,3.6514837167011076
CrystalFormer-mp20,formula_YO_group_19_000035_relaxed.cif,-0.0007856414,-2.3776377749946884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YO_group_19_000035_relaxed.cif,-3.2507846,YO_group_19_000035,6.0,0.0
CrystalFormer-mp20,formula_YV2O8_group_8_000035_relaxed.cif,1.0013102,-2.0094837096171565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YV2O8_group_8_000035_relaxed.cif,-2.3111513,YV2O8_group_8_000035,1.8181818181818181,1.9917183909278766
CrystalFormer-mp20,formula_YMn6_group_204_000075_relaxed.cif,-0.0017723665,-3.902968569674816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YMn6_group_204_000075_relaxed.cif,1.4437304,YMn6_group_204_000075,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_YbCoF4_group_74_000057_relaxed.cif,0.0042223297,-1.9013551575352512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbCoF4_group_74_000057_relaxed.cif,-3.3047798,YbCoF4_group_74_000057,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_YbIn6_group_71_000005_relaxed.cif,-6.612763e-05,-1.209901396289552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbIn6_group_71_000005_relaxed.cif,-0.1680217,YbIn6_group_71_000005,4.857142857142857,1.5518257844571735
CrystalFormer-mp20,formula_Zn3InSn2_group_186_000067_relaxed.cif,0.00027643144,-1.1630714134116933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn3InSn2_group_186_000067_relaxed.cif,0.09249315,Zn3InSn2_group_186_000067,6.666666666666667,2.9249881291307074
CrystalFormer-mp20,formula_YbSe4_group_141_000012_relaxed.cif,-0.00031679124,-3.1831703208733937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbSe4_group_141_000012_relaxed.cif,-0.83546424,YbSe4_group_141_000012,2.4,0.8
CrystalFormer-mp20,formula_YbAsO2_group_122_000079_relaxed.cif,0.00015745312,-12.376425897775697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbAsO2_group_122_000079_relaxed.cif,-2.1614273,YbAsO2_group_122_000079,4.0,0.0
CrystalFormer-mp20,formula_YO11_group_191_000219_relaxed.cif,0.0011628717,-15.796272693353227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YO11_group_191_000219_relaxed.cif,0.47646037,YO11_group_191_000219,5.333333333333333,2.981423969999719
CrystalFormer-mp20,formula_ZrCr2Mo_group_225_002288_relaxed.cif,-0.001796674,-1.8605345086734344e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrCr2Mo_group_225_002288_relaxed.cif,-0.010939628,ZrCr2Mo_group_225_002288,8.0,0.0
CrystalFormer-mp20,formula_Y(AlGa2)5_group_191_000075_relaxed.cif,-0.0010601133,-2.050670631542491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y(AlGa2)5_group_191_000075_relaxed.cif,-0.11543803,Y(AlGa2)5_group_191_000075,5.75,2.1065374432940898
CrystalFormer-mp20,formula_Y2Al4Ir_group_123_000374_relaxed.cif,0.00017999113,-5.876218039353877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Al4Ir_group_123_000374_relaxed.cif,-0.49339107,Y2Al4Ir_group_123_000374,4.857142857142857,1.355261854357877
CrystalFormer-mp20,formula_YAl2_group_136_000080_relaxed.cif,-0.00034229085,-3.9192009870236495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YAl2_group_136_000080_relaxed.cif,0.2428199,YAl2_group_136_000080,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Y2Er3S7_group_99_000010_relaxed.cif,-0.00034692883,-7.930325581109486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Er3S7_group_99_000010_relaxed.cif,-1.6405901,Y2Er3S7_group_99_000010,3.3333333333333335,1.9720265943665385
CrystalFormer-mp20,formula_WN_group_186_000022_relaxed.cif,0.0016644709,-1.922918749948492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_WN_group_186_000022_relaxed.cif,-0.54024476,WN_group_186_000022,3.0,0.0
CrystalFormer-mp20,formula_YTm3Si7_group_38_000217_relaxed.cif,-0.00024068356,-3.3604720409012567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YTm3Si7_group_38_000217_relaxed.cif,-0.19370404,YTm3Si7_group_38_000217,4.2727272727272725,1.9112541856026033
CrystalFormer-mp20,formula_Y2Sn3_group_193_000037_relaxed.cif,-0.00011690706,-2.021148592053791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y2Sn3_group_193_000037_relaxed.cif,-0.6873796,Y2Sn3_group_193_000037,4.8,0.9797958971132713
CrystalFormer-mp20,formula_YbPd2_group_227_000082_relaxed.cif,-0.001259502,2.914171695387905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YbPd2_group_227_000082_relaxed.cif,-0.86978126,YbPd2_group_227_000082,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_Y(FeSb3)4_group_204_000013_relaxed.cif,-0.0018431395,-0.7358141001003567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Y(FeSb3)4_group_204_000013_relaxed.cif,-0.30198637,Y(FeSb3)4_group_204_000013,3.5294117647058822,2.703323598370837
CrystalFormer-mp20,formula_Zr6Sn3Pt2_group_189_000054_relaxed.cif,0.00044326857,-2.1436781020161995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zr6Sn3Pt2_group_189_000054_relaxed.cif,-0.47029284,Zr6Sn3Pt2_group_189_000054,2.272727272727273,1.5427784316797402
CrystalFormer-mp20,formula_ZrF2_group_136_000086_relaxed.cif,0.0014690794,-3.955430781791121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrF2_group_136_000086_relaxed.cif,-2.9361315,ZrF2_group_136_000086,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Zn3W_group_186_000062_relaxed.cif,-0.00023640692,-2.1818763901971074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn3W_group_186_000062_relaxed.cif,0.46721277,Zn3W_group_186_000062,6.0,0.0
CrystalFormer-mp20,formula_ZrN2_group_227_000167_relaxed.cif,0.0007679276,-18.793966550041933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZrN2_group_227_000167_relaxed.cif,0.72308123,ZrN2_group_227_000167,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_YTm(AlCu2)2_group_38_000121_relaxed.cif,0.00047767907,-1.3163946444563812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YTm(AlCu2)2_group_38_000121_relaxed.cif,-0.38324887,YTm(AlCu2)2_group_38_000121,4.625,1.7275343701356567
CrystalFormer-mp20,formula_Yb2Al2Ga2Ge3Mo_group_187_000178_relaxed.cif,3.0931085e-05,-4.185550911962817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Yb2Al2Ga2Ge3Mo_group_187_000178_relaxed.cif,-0.09484531,Yb2Al2Ga2Ge3Mo_group_187_000178,4.4,2.870540018881465
CrystalFormer-mp20,formula_YMnAlCO_group_36_000081_relaxed.cif,1.0014234,-4.976780633501846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YMnAlCO_group_36_000081_relaxed.cif,-0.89331603,YMnAlCO_group_36_000081,2.2,0.7483314773547883
CrystalFormer-mp20,formula_ZnCu2GeO3_group_7_000042_relaxed.cif,-4.3924898e-05,-0.9398289369860306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_ZnCu2GeO3_group_7_000042_relaxed.cif,-1.206467,ZnCu2GeO3_group_7_000042,2.4285714285714284,0.9035079029052512
CrystalFormer-mp20,formula_Zn2CuSnTe4_group_121_000013_relaxed.cif,0.0006670132,-0.0461934479837959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2CuSnTe4_group_121_000013_relaxed.cif,-0.3734666,Zn2CuSnTe4_group_121_000013,3.5,0.5
CrystalFormer-mp20,formula_YH4O3_group_191_000144_relaxed.cif,0.9991926,-34.245163904915174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_YH4O3_group_191_000144_relaxed.cif,-1.7759527,YH4O3_group_191_000144,1.5,0.5
CrystalFormer-mp20,formula_Zn2CuSiGe4_group_121_000011_relaxed.cif,0.00064636767,-1.741641484299988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu3_part2/formula_Zn2CuSiGe4_group_121_000011_relaxed.cif,0.04695484,Zn2CuSiGe4_group_121_000011,4.0,0.0
CrystalFormer-mp20,formula_Na2LiTi2NiO8_group_2_000241_relaxed.cif,0.99806714,-2.7567363144549795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2LiTi2NiO8_group_2_000241_relaxed.cif,-2.1117234,Na2LiTi2NiO8_group_2_000241,2.857142857142857,1.4568627181693672
CrystalFormer-mp20,formula_Nd2SmZn7CuAu_group_25_000021_relaxed.cif,-0.00039873272,-2.4884247527094896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2SmZn7CuAu_group_25_000021_relaxed.cif,-0.32648155,Nd2SmZn7CuAu_group_25_000021,3.8333333333333335,2.7638539919628333
CrystalFormer-mp20,formula_NaLiF3_group_11_000010_relaxed.cif,0.999511,-3.157489280033208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLiF3_group_11_000010_relaxed.cif,-2.559732,NaLiF3_group_11_000010,2.8,0.9797958971132713
CrystalFormer-mp20,formula_Nd2U3FeSb5_group_115_000020_relaxed.cif,-0.0011016354,-0.9848514571047098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2U3FeSb5_group_115_000020_relaxed.cif,-0.5404978,Nd2U3FeSb5_group_115_000020,7.636363636363637,2.603240193322973
CrystalFormer-mp20,formula_Na2CaIrO_group_36_000090_relaxed.cif,0.9995266,-2.868953696778465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2CaIrO_group_36_000090_relaxed.cif,-0.89633274,Na2CaIrO_group_36_000090,3.6,2.5768197453450257
CrystalFormer-mp20,formula_Na4Ca2Eu2UMn2O12_group_2_000175_relaxed.cif,0.96369004,-2.30978843956019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na4Ca2Eu2UMn2O12_group_2_000175_relaxed.cif,-2.6785352,Na4Ca2Eu2UMn2O12_group_2_000175,2.782608695652174,1.317326731090706
CrystalFormer-mp20,formula_Nd(FeO3)4_group_204_000017_relaxed.cif,-0.003102757,-4.249108268038248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(FeO3)4_group_204_000017_relaxed.cif,-1.4308208,Nd(FeO3)4_group_204_000017,3.5294117647058822,2.703323598370837
CrystalFormer-mp20,formula_NdCu3O16_group_204_000012_relaxed.cif,0.0023885183,-11.256542756235786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdCu3O16_group_204_000012_relaxed.cif,0.3663356,NdCu3O16_group_204_000012,4.2,2.1354156504062622
CrystalFormer-mp20,formula_NaLi4AlGe5OF5_group_1_000291_relaxed.cif,1.0002168,-0.0902990981621068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLi4AlGe5OF5_group_1_000291_relaxed.cif,-1.9993693,NaLi4AlGe5OF5_group_1_000291,3.0,1.0289915108550531
CrystalFormer-mp20,formula_Na2O3_group_8_000118_relaxed.cif,-0.002058871,-2.848940282988996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2O3_group_8_000118_relaxed.cif,-1.1572168,Na2O3_group_8_000118,3.2,1.8330302779823362
CrystalFormer-mp20,formula_NaNdCrO_group_59_000066_relaxed.cif,-0.0017754398,-0.803613927766189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaNdCrO_group_59_000066_relaxed.cif,-1.029739,NaNdCrO_group_59_000066,2.0,1.224744871391589
CrystalFormer-mp20,formula_Nd4IrRu6_group_229_000050_relaxed.cif,-7.008016e-05,-1.9442844930926968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd4IrRu6_group_229_000050_relaxed.cif,0.46391794,Nd4IrRu6_group_229_000050,7.2727272727272725,0.9620913858416695
CrystalFormer-mp20,formula_NaZnO3_group_167_000046_relaxed.cif,0.0028185397,-1.526099156893633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaZnO3_group_167_000046_relaxed.cif,-0.97182107,NaZnO3_group_167_000046,3.0,1.5491933384829668
CrystalFormer-mp20,formula_Nd2Sm3Al2InGa13_group_44_000048_relaxed.cif,6.327778e-05,-1.1109865669269263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Sm3Al2InGa13_group_44_000048_relaxed.cif,-0.5084263,Nd2Sm3Al2InGa13_group_44_000048,4.571428571428571,2.804272736063896
CrystalFormer-mp20,formula_Nb3Co3P_group_189_000018_relaxed.cif,-0.00015002862,-2.7802577053877964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb3Co3P_group_189_000018_relaxed.cif,-0.54946244,Nb3Co3P_group_189_000018,4.714285714285714,2.3733211036908783
CrystalFormer-mp20,formula_NaU2O5_group_63_000391_relaxed.cif,0.0004379563,-3.421527991854309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaU2O5_group_63_000391_relaxed.cif,-3.2021976,NaU2O5_group_63_000391,3.25,1.920286436967152
CrystalFormer-mp20,formula_Nd2Gd2Zn(CuS2)2_group_107_000078_relaxed.cif,0.003018964,-2.656038674461568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Gd2Zn(CuS2)2_group_107_000078_relaxed.cif,-1.5189561,Nd2Gd2Zn(CuS2)2_group_107_000078,4.545454545454546,1.6160353486028343
CrystalFormer-mp20,formula_Nd(Al2Zn)2_group_107_000069_relaxed.cif,0.0007013902,-4.3447161784809545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(Al2Zn)2_group_107_000069_relaxed.cif,-0.26677817,Nd(Al2Zn)2_group_107_000069,5.714285714285714,1.0301575072754254
CrystalFormer-mp20,formula_Na4Sr2Cu2(NiO)5_group_123_000299_relaxed.cif,0.36312702,-3.0846561654839584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na4Sr2Cu2(NiO)5_group_123_000299_relaxed.cif,-1.1169089,Na4Sr2Cu2(NiO)5_group_123_000299,6.555555555555555,1.892154040658489
CrystalFormer-mp20,formula_Nb10Ga2GePt_group_42_000029_relaxed.cif,0.0012835898,-3.1010044262318126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb10Ga2GePt_group_42_000029_relaxed.cif,-0.037177652,Nb10Ga2GePt_group_42_000029,4.571428571428571,2.0603150145508513
CrystalFormer-mp20,formula_NbCoB5C_group_182_000005_relaxed.cif,-0.0003421083,-9.013506024123254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbCoB5C_group_182_000005_relaxed.cif,0.6673769,NbCoB5C_group_182_000005,3.25,1.3919410907075054
CrystalFormer-mp20,formula_NdAl9In_group_107_000114_relaxed.cif,0.0006702617,-3.312493265688852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl9In_group_107_000114_relaxed.cif,-0.114389956,NdAl9In_group_107_000114,3.727272727272727,2.0928844424038795
CrystalFormer-mp20,formula_NaCrN2_group_122_000049_relaxed.cif,-0.0029889382,-0.0396167492612378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCrN2_group_122_000049_relaxed.cif,-0.57655257,NaCrN2_group_122_000049,3.0,1.0
CrystalFormer-mp20,formula_NdCu2(SCl)2_group_107_000038_relaxed.cif,0.000999067,-0.836395599638343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdCu2(SCl)2_group_107_000038_relaxed.cif,-1.532354,NdCu2(SCl)2_group_107_000038,3.5714285714285716,1.0497813183356477
CrystalFormer-mp20,formula_NaSrTbNbTeO5_group_7_000034_relaxed.cif,0.9996816,-1.0066860374349045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSrTbNbTeO5_group_7_000034_relaxed.cif,-2.8598764,NaSrTbNbTeO5_group_7_000034,2.2,1.2489995996796797
CrystalFormer-mp20,formula_NdB4_group_86_000012_relaxed.cif,-0.00090464577,-12.07949056816893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdB4_group_86_000012_relaxed.cif,-0.43271276,NdB4_group_86_000012,4.0,2.0
CrystalFormer-mp20,formula_NaInSb_group_216_000326_relaxed.cif,0.99960065,-1.7607505895619142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaInSb_group_216_000326_relaxed.cif,-0.0734472,NaInSb_group_216_000326,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Na3ScSbWO7_group_46_000046_relaxed.cif,0.99886,-3.848479267251379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3ScSbWO7_group_46_000046_relaxed.cif,-2.2246492,Na3ScSbWO7_group_46_000046,2.8461538461538463,1.4595127662315597
CrystalFormer-mp20,formula_NdAl9_group_191_000177_relaxed.cif,0.0005262196,-2.129906688899529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl9_group_191_000177_relaxed.cif,-0.2068694,NdAl9_group_191_000177,6.0,3.03315017762062
CrystalFormer-mp20,formula_Na3MnTe4_group_215_000010_relaxed.cif,0.00053219125,-5.191176090729657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3MnTe4_group_215_000010_relaxed.cif,-0.8132167,Na3MnTe4_group_215_000010,2.5,1.5
CrystalFormer-mp20,formula_Nd3Al7_group_44_000109_relaxed.cif,0.0003647767,-1.954793888427077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3Al7_group_44_000109_relaxed.cif,-0.43504608,Nd3Al7_group_44_000109,5.1,3.207802986469088
CrystalFormer-mp20,formula_Na2CuO2_group_55_000005_relaxed.cif,1.0000979,-1.4511843102937488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2CuO2_group_55_000005_relaxed.cif,-1.4163055,Na2CuO2_group_55_000005,2.4,1.3564659966250538
CrystalFormer-mp20,formula_Na2Li2CaFe5SiO10_group_1_000178_relaxed.cif,0.9986688,-0.1648208916414137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Li2CaFe5SiO10_group_1_000178_relaxed.cif,-1.8408253,Na2Li2CaFe5SiO10_group_1_000178,2.380952380952381,0.9499970163457144
CrystalFormer-mp20,formula_NaCuO2_group_20_000008_relaxed.cif,0.0051169284,-4.121323965857263e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCuO2_group_20_000008_relaxed.cif,-0.7224829,NaCuO2_group_20_000008,2.5,2.0615528128088303
CrystalFormer-mp20,formula_Na(TiSe3)2_group_2_000055_relaxed.cif,1.000145,-0.1277554321335558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na(TiSe3)2_group_2_000055_relaxed.cif,-1.1081961,Na(TiSe3)2_group_2_000055,3.3333333333333335,1.3333333333333333
CrystalFormer-mp20,formula_NaSr2MoO4_group_87_000004_relaxed.cif,1.0003475,-2.246356918005048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSr2MoO4_group_87_000004_relaxed.cif,-2.4596477,NaSr2MoO4_group_87_000004,2.5,1.5
CrystalFormer-mp20,formula_MoSe3S2_group_156_000049_relaxed.cif,0.00075314194,-7.558998043021569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe3S2_group_156_000049_relaxed.cif,-0.46369022,MoSe3S2_group_156_000049,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Na3SbO6_group_146_000038_relaxed.cif,1.0013729,-0.7740616130861288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3SbO6_group_146_000038_relaxed.cif,-1.5707086,Na3SbO6_group_146_000038,2.7,2.1
CrystalFormer-mp20,formula_NaGa5_group_127_000051_relaxed.cif,-0.002048429,-2.470648303248504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaGa5_group_127_000051_relaxed.cif,0.10613635,NaGa5_group_127_000051,3.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_NF2_group_9_000063_relaxed.cif,0.99935806,-1.4650810133317944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NF2_group_9_000063_relaxed.cif,-0.12776013,NF2_group_9_000063,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Nd3Ga7_group_44_000007_relaxed.cif,0.00013356656,-0.2017851324165315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3Ga7_group_44_000007_relaxed.cif,-0.5906735,Nd3Ga7_group_44_000007,5.4,2.2
CrystalFormer-mp20,formula_Nd(Al3Ga)2_group_119_000039_relaxed.cif,0.0002823323,-6.022460082352312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(Al3Ga)2_group_119_000039_relaxed.cif,-0.059923276,Nd(Al3Ga)2_group_119_000039,3.5555555555555554,1.1653431646335017
CrystalFormer-mp20,formula_Nd3TlC_group_221_000199_relaxed.cif,0.00077699125,-6.354177889835307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3TlC_group_221_000199_relaxed.cif,-0.32314354,Nd3TlC_group_221_000199,4.8,3.919183588453085
CrystalFormer-mp20,formula_Nd2Mn2Cr4Fe2S7(ClO)2_group_99_000067_relaxed.cif,-0.00038063154,-5.602282910832736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Mn2Cr4Fe2S7(ClO)2_group_99_000067_relaxed.cif,-1.1924925,Nd2Mn2Cr4Fe2S7(ClO)2_group_99_000067,2.761904761904762,2.4476375763612186
CrystalFormer-mp20,formula_Na4V2WO5F3_group_1_000350_relaxed.cif,0.99940324,-0.2180334309873265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na4V2WO5F3_group_1_000350_relaxed.cif,-2.3224707,Na4V2WO5F3_group_1_000350,2.466666666666667,1.2036980056845192
CrystalFormer-mp20,formula_NaBiS2_group_141_000092_relaxed.cif,-0.0023105145,-4.950552031747091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaBiS2_group_141_000092_relaxed.cif,0.22484505,NaBiS2_group_141_000092,2.0,1.224744871391589
CrystalFormer-mp20,formula_NaScTaO4_group_82_000051_relaxed.cif,0.9971924,-3.806085553574927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaScTaO4_group_82_000051_relaxed.cif,-3.255122,NaScTaO4_group_82_000051,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_Nd2FeO3_group_55_000019_relaxed.cif,-0.0010694861,-3.283196290525491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2FeO3_group_55_000019_relaxed.cif,-2.5886118,Nd2FeO3_group_55_000019,3.0,2.160246899469287
CrystalFormer-mp20,formula_Nb6OsPd_group_200_000022_relaxed.cif,0.0014183819,-8.338214587271875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb6OsPd_group_200_000022_relaxed.cif,-0.23392217,Nb6OsPd_group_200_000022,4.5,4.330127018922194
CrystalFormer-mp20,formula_Nd7Al2GaCuSi5I2_group_38_000047_relaxed.cif,0.0003222078,-4.516251799779725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd7Al2GaCuSi5I2_group_38_000047_relaxed.cif,-0.35480547,Nd7Al2GaCuSi5I2_group_38_000047,3.3333333333333335,2.309401076758503
CrystalFormer-mp20,formula_NaV3CuS4_group_215_000012_relaxed.cif,0.0015715435,-0.1838141221302228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaV3CuS4_group_215_000012_relaxed.cif,-0.70720243,NaV3CuS4_group_215_000012,4.0,0.0
CrystalFormer-mp20,formula_NdAlO2_group_65_000131_relaxed.cif,0.0014010891,-2.288321987295292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAlO2_group_65_000131_relaxed.cif,-2.7440822,NdAlO2_group_65_000131,3.0,1.0
CrystalFormer-mp20,formula_NaOsO4_group_14_000314_relaxed.cif,0.0033116192,-2.744685858169412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaOsO4_group_14_000314_relaxed.cif,-1.2546347,NaOsO4_group_14_000314,2.0,1.8257418583505538
CrystalFormer-mp20,formula_Nd2SmDy4Al8ZnInCu3O_group_25_000091_relaxed.cif,-3.5572797e-05,-9.965568993382158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2SmDy4Al8ZnInCu3O_group_25_000091_relaxed.cif,-0.483314,Nd2SmDy4Al8ZnInCu3O_group_25_000091,3.4761904761904763,2.061415316372701
CrystalFormer-mp20,formula_Nd2Gd2Fe15_group_166_000200_relaxed.cif,-0.00059589,-1.2159073336045558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Gd2Fe15_group_166_000200_relaxed.cif,0.012962908,Nd2Gd2Fe15_group_166_000200,6.0,1.1239029738980326
CrystalFormer-mp20,formula_Na4SrCe4NdO18_group_6_000078_relaxed.cif,0.99960744,-2.9928418319020587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na4SrCe4NdO18_group_6_000078_relaxed.cif,-2.4861207,Na4SrCe4NdO18_group_6_000078,2.357142857142857,1.6736249305514257
CrystalFormer-mp20,formula_Nd2GdO7_group_6_000022_relaxed.cif,0.004378561,-2.6233719768692154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2GdO7_group_6_000022_relaxed.cif,-2.8137565,Nd2GdO7_group_6_000022,2.6,2.1071307505705477
CrystalFormer-mp20,formula_NaSr2Sn9_group_87_000027_relaxed.cif,-0.0018330552,-0.6904050248708101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSr2Sn9_group_87_000027_relaxed.cif,-0.30425993,NaSr2Sn9_group_87_000027,4.333333333333333,1.699673171197595
CrystalFormer-mp20,formula_Na3(WO2)2_group_11_000058_relaxed.cif,0.9983088,-3.744307169162358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3(WO2)2_group_11_000058_relaxed.cif,-1.3382182,Na3(WO2)2_group_11_000058,2.0,0.816496580927726
CrystalFormer-mp20,formula_NaLaCr(SbO2)2_group_7_000003_relaxed.cif,0.9975791,-0.0280125555166831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLaCr(SbO2)2_group_7_000003_relaxed.cif,-1.9093524,NaLaCr(SbO2)2_group_7_000003,2.111111111111111,0.8748897637790901
CrystalFormer-mp20,formula_NaYCu8(AgCl2)2_group_38_000058_relaxed.cif,1.0014584,-1.916691988412332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaYCu8(AgCl2)2_group_38_000058_relaxed.cif,-0.57924134,NaYCu8(AgCl2)2_group_38_000058,4.25,1.299038105676658
CrystalFormer-mp20,formula_NaEuBiO10_group_46_000035_relaxed.cif,0.00022660568,-3.209860124626084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaEuBiO10_group_46_000035_relaxed.cif,-1.2861885,NaEuBiO10_group_46_000035,1.9230769230769231,1.071414482860317
CrystalFormer-mp20,formula_Na2AsN_group_216_000032_relaxed.cif,-0.003657736,-7.707710929835162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2AsN_group_216_000032_relaxed.cif,0.61324346,Na2AsN_group_216_000032,8.0,0.0
CrystalFormer-mp20,formula_NaSrBiAuO6_group_216_000088_relaxed.cif,0.0006227419,-6.184483897277165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSrBiAuO6_group_216_000088_relaxed.cif,-1.5585682,NaSrBiAuO6_group_216_000088,4.8,3.919183588453085
CrystalFormer-mp20,formula_Na2Li2Ti2FeO12_group_2_000223_relaxed.cif,1.0023475,-3.729634398083448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Li2Ti2FeO12_group_2_000223_relaxed.cif,-1.917464,Na2Li2Ti2FeO12_group_2_000223,2.3157894736842106,1.6239209074254222
CrystalFormer-mp20,formula_NaCaEuUPO7_group_2_000350_relaxed.cif,1.0028905,-0.5832145873110643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCaEuUPO7_group_2_000350_relaxed.cif,-3.0584962,NaCaEuUPO7_group_2_000350,2.3333333333333335,1.4337208778404378
CrystalFormer-mp20,formula_Na2RuO4_group_147_000007_relaxed.cif,0.0022142231,-2.2747969539287016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2RuO4_group_147_000007_relaxed.cif,-1.4419109,Na2RuO4_group_147_000007,3.142857142857143,1.958758457257441
CrystalFormer-mp20,formula_NaO4_group_14_000176_relaxed.cif,0.0014521629,-1.6073400187938829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaO4_group_14_000176_relaxed.cif,-0.51584446,NaO4_group_14_000176,2.4,2.8
CrystalFormer-mp20,formula_MoSe_group_156_000218_relaxed.cif,0.0012988448,-3.214361882995361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe_group_156_000218_relaxed.cif,-0.22120358,MoSe_group_156_000218,2.7142857142857144,1.6225452416572208
CrystalFormer-mp20,formula_Na2PbWO8_group_82_000076_relaxed.cif,0.99835587,-2.7135424588943464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2PbWO8_group_82_000076_relaxed.cif,-1.4791439,Na2PbWO8_group_82_000076,2.6666666666666665,2.6246692913372707
CrystalFormer-mp20,formula_Nb6Pd_group_223_000030_relaxed.cif,0.0019990355,-3.502168813113484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb6Pd_group_223_000030_relaxed.cif,1.311397,Nb6Pd_group_223_000030,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_MoSe6_group_156_000012_relaxed.cif,0.5963298,-5.234577163233255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe6_group_156_000012_relaxed.cif,-0.45272037,MoSe6_group_156_000012,3.6,1.624807680927192
CrystalFormer-mp20,formula_N2OF2_group_4_000076_relaxed.cif,1.0008491,-2.4814957168566645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_N2OF2_group_4_000076_relaxed.cif,-0.28429955,N2OF2_group_4_000076,1.0,0.0
CrystalFormer-mp20,formula_Nb8InSnGe3Te4Rh_group_42_000027_relaxed.cif,0.0005322993,-1.6004278401137266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb8InSnGe3Te4Rh_group_42_000027_relaxed.cif,-0.31398112,Nb8InSnGe3Te4Rh_group_42_000027,4.0,1.699673171197595
CrystalFormer-mp20,formula_NdAl4_group_123_000364_relaxed.cif,0.00061782077,-2.135204294404629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl4_group_123_000364_relaxed.cif,-0.21269467,NdAl4_group_123_000364,7.2,3.57211421989835
CrystalFormer-mp20,formula_Nd3Zn7S2_group_107_000113_relaxed.cif,-0.0015588701,-2.368228065727928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3Zn7S2_group_107_000113_relaxed.cif,-0.82199156,Nd3Zn7S2_group_107_000113,3.1666666666666665,1.9930434571835665
CrystalFormer-mp20,formula_NaZnCuNiO4_group_7_000058_relaxed.cif,1.0015448,-0.0750785629688463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaZnCuNiO4_group_7_000058_relaxed.cif,-1.023052,NaZnCuNiO4_group_7_000058,2.125,0.9270248108869579
CrystalFormer-mp20,formula_NaLiCuWO8_group_82_000073_relaxed.cif,0.9981173,-6.057369775155529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLiCuWO8_group_82_000073_relaxed.cif,-1.489951,NaLiCuWO8_group_82_000073,2.0,1.4142135623730951
CrystalFormer-mp20,formula_NO_group_4_000056_relaxed.cif,0.00087636337,-10.158953637756468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NO_group_4_000056_relaxed.cif,0.23710865,NO_group_4_000056,1.0,0.0
CrystalFormer-mp20,formula_Nd(MgAl2)3_group_8_000151_relaxed.cif,0.0003117323,-1.4125495013090177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(MgAl2)3_group_8_000151_relaxed.cif,-0.19501343,Nd(MgAl2)3_group_8_000151,4.8,3.3105890714493698
CrystalFormer-mp20,formula_Nd(ZnS)5_group_186_000119_relaxed.cif,0.0019373819,-3.415524819910235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(ZnS)5_group_186_000119_relaxed.cif,-0.93544817,Nd(ZnS)5_group_186_000119,3.1818181818181817,1.849726359034164
CrystalFormer-mp20,formula_MoWSe5S_group_156_000214_relaxed.cif,0.37124047,-6.480560296932254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoWSe5S_group_156_000214_relaxed.cif,-0.76313174,MoWSe5S_group_156_000214,2.25,1.6393596310755
CrystalFormer-mp20,formula_NaYbTaO7_group_216_000247_relaxed.cif,-0.0021293089,-5.237878445979345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaYbTaO7_group_216_000247_relaxed.cif,-1.5763577,NaYbTaO7_group_216_000247,4.2,4.354308211415448
CrystalFormer-mp20,formula_MoSeS3_group_187_000102_relaxed.cif,0.009274542,-1.388737436339728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSeS3_group_187_000102_relaxed.cif,-0.5125725,MoSeS3_group_187_000102,2.0,0.0
CrystalFormer-mp20,formula_Nb8Si3Mo2_group_42_000024_relaxed.cif,0.0030155033,-1.6678711710205254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb8Si3Mo2_group_42_000024_relaxed.cif,-0.4006859,Nb8Si3Mo2_group_42_000024,6.461538461538462,1.692307692307692
CrystalFormer-mp20,formula_Na2Cu5O2_group_123_000030_relaxed.cif,-0.000489559,-6.6281505735210136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Cu5O2_group_123_000030_relaxed.cif,-0.34271827,Na2Cu5O2_group_123_000030,4.666666666666667,1.247219128924647
CrystalFormer-mp20,formula_Na3MnO9_group_146_000041_relaxed.cif,0.99813724,-0.0977677331705866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3MnO9_group_146_000041_relaxed.cif,-1.099012,Na3MnO9_group_146_000041,2.3076923076923075,1.587674418503869
CrystalFormer-mp20,formula_Na2VO4_group_147_000017_relaxed.cif,0.8140632,-6.900795438898859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2VO4_group_147_000017_relaxed.cif,-1.7793739,Na2VO4_group_147_000017,3.7142857142857144,2.3733211036908783
CrystalFormer-mp20,formula_NdAl_group_109_000021_relaxed.cif,0.0007975921,-4.300463951433946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl_group_109_000021_relaxed.cif,0.889153,NdAl_group_109_000021,7.0,0.0
CrystalFormer-mp20,formula_NaFeO3_group_176_000029_relaxed.cif,-0.0007402748,-2.5559202681125592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaFeO3_group_176_000029_relaxed.cif,-1.2204691,NaFeO3_group_176_000029,3.0,1.5491933384829668
CrystalFormer-mp20,formula_NaRuO5_group_24_000000_relaxed.cif,0.0005404912,-0.0090983189002572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaRuO5_group_24_000000_relaxed.cif,-1.1801355,NaRuO5_group_24_000000,2.857142857142857,2.695423180587601
CrystalFormer-mp20,formula_NaMoO6_group_148_000181_relaxed.cif,1.0006299,-2.18580557335251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaMoO6_group_148_000181_relaxed.cif,-1.2552289,NaMoO6_group_148_000181,2.25,2.165063509461097
CrystalFormer-mp20,formula_NdCdS3_group_186_000061_relaxed.cif,0.9982648,-2.0767296239134714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdCdS3_group_186_000061_relaxed.cif,-1.5462954,NdCdS3_group_186_000061,4.2,0.9797958971132713
CrystalFormer-mp20,formula_Na5WSO5F3_group_1_000180_relaxed.cif,1.0006069,-0.7340782889295036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na5WSO5F3_group_1_000180_relaxed.cif,-2.3362813,Na5WSO5F3_group_1_000180,2.6666666666666665,1.2995725793078619
CrystalFormer-mp20,formula_Na5ZnGe_group_82_000085_relaxed.cif,0.98825586,-1.3130478970090251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na5ZnGe_group_82_000085_relaxed.cif,-0.0025034249,Na5ZnGe_group_82_000085,8.571428571428571,1.9166296949998196
CrystalFormer-mp20,formula_Nd7SmAl(Si2Ni)2_group_25_000061_relaxed.cif,-9.021163e-05,-2.2091295956417483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd7SmAl(Si2Ni)2_group_25_000061_relaxed.cif,-0.52773863,Nd7SmAl(Si2Ni)2_group_25_000061,4.333333333333333,3.0258148581093915
CrystalFormer-mp20,formula_NdCu2_group_107_000024_relaxed.cif,0.002106946,-1.216891404625864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdCu2_group_107_000024_relaxed.cif,-0.1550929,NdCu2_group_107_000024,5.333333333333333,1.885618083164127
CrystalFormer-mp20,formula_Na3SrGa7Cu_group_215_000016_relaxed.cif,-0.0016452372,-1.4450764816495096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3SrGa7Cu_group_215_000016_relaxed.cif,-0.09749636,Na3SrGa7Cu_group_215_000016,5.5,1.9364916731037085
CrystalFormer-mp20,formula_NaSb_group_31_000058_relaxed.cif,-0.0029975176,-2.4260809646149224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSb_group_31_000058_relaxed.cif,-0.38587004,NaSb_group_31_000058,10.0,0.0
CrystalFormer-mp20,formula_Nb4Pt_group_124_000008_relaxed.cif,0.0016473532,4.8433828741064063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb4Pt_group_124_000008_relaxed.cif,-0.27329677,Nb4Pt_group_124_000008,4.4,2.8000000000000003
CrystalFormer-mp20,formula_Na2LiMnO4_group_34_000000_relaxed.cif,0.99899745,-1.3352323171589793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2LiMnO4_group_34_000000_relaxed.cif,-1.8215606,Na2LiMnO4_group_34_000000,2.5,1.5
CrystalFormer-mp20,formula_Nd6AlCoPt6_group_148_000174_relaxed.cif,-0.00031277537,-1.144651236696347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd6AlCoPt6_group_148_000174_relaxed.cif,-0.97689724,Nd6AlCoPt6_group_148_000174,4.285714285714286,3.2166657854850578
CrystalFormer-mp20,formula_Nd2FeCo2Si_group_46_000022_relaxed.cif,0.00046536326,-1.2475007527777553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2FeCo2Si_group_46_000022_relaxed.cif,-0.32019466,Nd2FeCo2Si_group_46_000022,4.0,1.5275252316519468
CrystalFormer-mp20,formula_NaVO_group_31_000039_relaxed.cif,-0.0029920265,-1.7410063302199728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaVO_group_31_000039_relaxed.cif,-1.4568818,NaVO_group_31_000039,2.6666666666666665,0.9428090415820635
CrystalFormer-mp20,formula_Na4Li3Ti2Ni3O10_group_2_000437_relaxed.cif,0.9988253,-4.64301381362073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na4Li3Ti2Ni3O10_group_2_000437_relaxed.cif,-2.02668,Na4Li3Ti2Ni3O10_group_2_000437,2.727272727272727,0.8080176743014171
CrystalFormer-mp20,formula_Nd13Ga9Fe2_group_44_000063_relaxed.cif,5.1993877e-05,-2.2342237698821314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd13Ga9Fe2_group_44_000063_relaxed.cif,-0.42727304,Nd13Ga9Fe2_group_44_000063,3.4166666666666665,2.079997329058114
CrystalFormer-mp20,formula_MoSe5_group_156_000047_relaxed.cif,0.19605984,-2.002884026414605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe5_group_156_000047_relaxed.cif,-0.2842731,MoSe5_group_156_000047,1.6666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_NdAlGa3_group_119_000041_relaxed.cif,0.00022053719,-3.0519664387617573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAlGa3_group_119_000041_relaxed.cif,-0.0047270656,NdAlGa3_group_119_000041,2.4,0.8
CrystalFormer-mp20,formula_Na3O4_group_13_000005_relaxed.cif,1.0015017,-3.8257377965387154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3O4_group_13_000005_relaxed.cif,-1.250546,Na3O4_group_13_000005,3.142857142857143,2.474358296526967
CrystalFormer-mp20,formula_Nd8Sm4ZnCu(As3O2)2_group_38_000068_relaxed.cif,-5.846098e-05,-1.5996557212323554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd8Sm4ZnCu(As3O2)2_group_38_000068_relaxed.cif,-1.7753879,Nd8Sm4ZnCu(As3O2)2_group_38_000068,2.6666666666666665,1.724013405464767
CrystalFormer-mp20,formula_NaTl2PbS4_group_87_000048_relaxed.cif,0.9993924,-1.4340447238647935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaTl2PbS4_group_87_000048_relaxed.cif,-0.75849736,NaTl2PbS4_group_87_000048,3.5,0.5
CrystalFormer-mp20,formula_MoSe19_group_156_000086_relaxed.cif,0.00370818,-3.528774953976134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe19_group_156_000086_relaxed.cif,-0.49388623,MoSe19_group_156_000086,1.9,1.1357816691600549
CrystalFormer-mp20,formula_Na2WO_group_13_000017_relaxed.cif,-0.00092793256,-2.752164612665115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2WO_group_13_000017_relaxed.cif,-0.16537741,Na2WO_group_13_000017,1.5,0.5
CrystalFormer-mp20,formula_NdAl3(FeO3)4_group_204_000009_relaxed.cif,0.9824971,-2.9823236757713243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl3(FeO3)4_group_204_000009_relaxed.cif,-2.592235,NdAl3(FeO3)4_group_204_000009,4.2,2.1354156504062622
CrystalFormer-mp20,formula_Na3W2O5_group_11_000000_relaxed.cif,0.99848294,-1.5075399518682686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3W2O5_group_11_000000_relaxed.cif,-1.7153357,Na3W2O5_group_11_000000,2.6,1.1135528725660044
CrystalFormer-mp20,formula_Nb4Si3_group_42_000004_relaxed.cif,0.0010156073,-5.569162094257107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb4Si3_group_42_000004_relaxed.cif,-0.47189298,Nb4Si3_group_42_000004,6.857142857142857,1.4568627181693672
CrystalFormer-mp20,formula_Na7SbClO7_group_216_000093_relaxed.cif,1.00283,-4.444515437664661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na7SbClO7_group_216_000093_relaxed.cif,-0.92396164,Na7SbClO7_group_216_000093,4.875,7.389815626928726
CrystalFormer-mp20,formula_Nd6SmAl2CoSi2Ni2AgGeRhS_group_25_000093_relaxed.cif,-5.305931e-05,-3.1535460098455923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd6SmAl2CoSi2Ni2AgGeRhS_group_25_000093_relaxed.cif,-0.67027116,Nd6SmAl2CoSi2Ni2AgGeRhS_group_25_000093,3.888888888888889,2.6851213274654606
CrystalFormer-mp20,formula_Na3FeO4_group_215_000013_relaxed.cif,0.9965203,-2.6531076445181744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3FeO4_group_215_000013_relaxed.cif,-1.7480578,Na3FeO4_group_215_000013,2.5,1.5
CrystalFormer-mp20,formula_NaFeO8_group_166_000667_relaxed.cif,-0.0019448847,-14.982293599149276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaFeO8_group_166_000667_relaxed.cif,1.2488883,NaFeO8_group_166_000667,4.2,1.4696938456699067
CrystalFormer-mp20,formula_NaFeO4_group_74_000117_relaxed.cif,0.99718857,-2.872014610136433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaFeO4_group_74_000117_relaxed.cif,-1.0923308,NaFeO4_group_74_000117,2.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_NbAl2V3Cu_group_47_000024_relaxed.cif,0.00078142807,-5.9664882064123566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbAl2V3Cu_group_47_000024_relaxed.cif,0.38834134,NbAl2V3Cu_group_47_000024,5.142857142857143,2.294625486315573
CrystalFormer-mp20,formula_Nb3Sn4Ge3_group_147_000022_relaxed.cif,0.00022365153,-0.0035469704967035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb3Sn4Ge3_group_147_000022_relaxed.cif,-0.14931041,Nb3Sn4Ge3_group_147_000022,5.0,2.932575659723036
CrystalFormer-mp20,formula_NaCuO4_group_14_000351_relaxed.cif,-0.0011153296,-3.496950697782042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCuO4_group_14_000351_relaxed.cif,-0.93200636,NaCuO4_group_14_000351,2.3333333333333335,1.9720265943665387
CrystalFormer-mp20,formula_Nd2Dy(Ga2Ni)2_group_44_000026_relaxed.cif,-0.0011443123,-1.338102350071303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Dy(Ga2Ni)2_group_44_000026_relaxed.cif,-0.5957385,Nd2Dy(Ga2Ni)2_group_44_000026,3.6666666666666665,1.632993161855452
CrystalFormer-mp20,formula_Nb2Si2Mo_group_42_000007_relaxed.cif,0.0016755648,-1.0782859445676405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb2Si2Mo_group_42_000007_relaxed.cif,-0.58093905,Nb2Si2Mo_group_42_000007,6.8,2.3151673805580453
CrystalFormer-mp20,formula_MoWS3_group_186_000120_relaxed.cif,-0.0004764311,-4.851638650037046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoWS3_group_186_000120_relaxed.cif,-0.31110144,MoWS3_group_186_000120,1.4,0.8
CrystalFormer-mp20,formula_NdAl9CrFe4_group_44_000003_relaxed.cif,0.00013776124,-1.2960811448306964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl9CrFe4_group_44_000003_relaxed.cif,-0.28937915,NdAl9CrFe4_group_44_000003,5.266666666666667,1.9482185594936612
CrystalFormer-mp20,formula_NaSr2OsO4_group_87_000010_relaxed.cif,0.0069281496,-1.188485133905574e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSr2OsO4_group_87_000010_relaxed.cif,-2.3116162,NaSr2OsO4_group_87_000010,3.5,2.8722813232690143
CrystalFormer-mp20,formula_NaAs_group_122_000046_relaxed.cif,-0.0018293299,-3.188181836171988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaAs_group_122_000046_relaxed.cif,0.25066057,NaAs_group_122_000046,4.0,0.0
CrystalFormer-mp20,formula_Nd5Al2InGa6_group_44_000040_relaxed.cif,3.086403e-05,-1.282676620955823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd5Al2InGa6_group_44_000040_relaxed.cif,-0.5761122,Nd5Al2InGa6_group_44_000040,3.5714285714285716,2.321153829895989
CrystalFormer-mp20,formula_NdCrS3_group_59_000040_relaxed.cif,0.0027063414,-2.0542256166123813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdCrS3_group_59_000040_relaxed.cif,-1.6423247,NdCrS3_group_59_000040,2.4,1.7435595774162695
CrystalFormer-mp20,formula_Nb3Al_group_200_000013_relaxed.cif,0.0014911927,-1.5149955991360906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb3Al_group_200_000013_relaxed.cif,-0.24887334,Nb3Al_group_200_000013,4.5,4.330127018922194
CrystalFormer-mp20,formula_NbTl2Cu4(S2Cl)2_group_42_000026_relaxed.cif,1.0011436,-1.5187006054688528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbTl2Cu4(S2Cl)2_group_42_000026_relaxed.cif,-0.8418546,NbTl2Cu4(S2Cl)2_group_42_000026,4.153846153846154,1.3499945211372493
CrystalFormer-mp20,formula_Na8Ta2Ti4CuO7F2_group_65_000173_relaxed.cif,-0.0006974228,-10.350663439743348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na8Ta2Ti4CuO7F2_group_65_000173_relaxed.cif,-1.5818014,Na8Ta2Ti4CuO7F2_group_65_000173,2.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_MoSe8_group_156_000209_relaxed.cif,0.14656055,-2.996141240584747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe8_group_156_000209_relaxed.cif,-0.40391403,MoSe8_group_156_000209,2.4444444444444446,1.5713484026367723
CrystalFormer-mp20,formula_Na2MgTi10Mn2V2Si2O17_group_5_000187_relaxed.cif,0.00071919337,-2.687241971753952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2MgTi10Mn2V2Si2O17_group_5_000187_relaxed.cif,-2.3707266,Na2MgTi10Mn2V2Si2O17_group_5_000187,2.4444444444444446,1.3425606637327303
CrystalFormer-mp20,formula_MoSe9S_group_156_000145_relaxed.cif,0.0006961599,-3.6813297085691534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe9S_group_156_000145_relaxed.cif,-0.18226802,MoSe9S_group_156_000145,2.5454545454545454,1.776801844153824
CrystalFormer-mp20,formula_NaF6_group_166_000331_relaxed.cif,-0.00018305704,-1.1582978132055623e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaF6_group_166_000331_relaxed.cif,-0.6205154,NaF6_group_166_000331,2.5714285714285716,1.39970842444753
CrystalFormer-mp20,formula_MoSe4S_group_156_000062_relaxed.cif,0.1763336,-1.81529666977508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe4S_group_156_000062_relaxed.cif,-0.5435625,MoSe4S_group_156_000062,1.6666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Nb14Ga2Fe2Si_group_42_000028_relaxed.cif,0.0026095584,-2.820063949076408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb14Ga2Fe2Si_group_42_000028_relaxed.cif,0.23117355,Nb14Ga2Fe2Si_group_42_000028,4.7368421052631575,2.7114203941876336
CrystalFormer-mp20,formula_NaMn3O3_group_160_000096_relaxed.cif,0.090437636,-0.0345126550228538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaMn3O3_group_160_000096_relaxed.cif,-1.6357673,NaMn3O3_group_160_000096,3.0,0.0
CrystalFormer-mp20,formula_NF_group_4_000043_relaxed.cif,0.99943745,-17.773124566697113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NF_group_4_000043_relaxed.cif,0.36461833,NF_group_4_000043,1.0,0.0
CrystalFormer-mp20,formula_NaMoO_group_2_000119_relaxed.cif,-0.00070185214,-7.791110359684566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaMoO_group_2_000119_relaxed.cif,-1.1129266,NaMoO_group_2_000119,2.0,1.4142135623730951
CrystalFormer-mp20,formula_NaAsN_group_216_000016_relaxed.cif,-0.00079783425,-7.850748601728039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaAsN_group_216_000016_relaxed.cif,0.7834759,NaAsN_group_216_000016,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Nb4Al2Ga2Ge_group_42_000012_relaxed.cif,0.00031476468,-3.083083383276291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb4Al2Ga2Ge_group_42_000012_relaxed.cif,-0.3422751,Nb4Al2Ga2Ge_group_42_000012,4.666666666666667,2.0548046676563256
CrystalFormer-mp20,formula_Na2SmMg_group_38_000008_relaxed.cif,-0.0013394281,-1.735558935960537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2SmMg_group_38_000008_relaxed.cif,0.35294172,Na2SmMg_group_38_000008,5.0,1.7320508075688772
CrystalFormer-mp20,formula_Nd5SmDy3S15O_group_8_000218_relaxed.cif,0.2985961,-4.636061085139681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd5SmDy3S15O_group_8_000218_relaxed.cif,-1.8334092,Nd5SmDy3S15O_group_8_000218,2.32,1.5929846201391902
CrystalFormer-mp20,formula_Nb8Si3_group_42_000011_relaxed.cif,0.001364842,-0.0756610078841883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb8Si3_group_42_000011_relaxed.cif,-0.43538785,Nb8Si3_group_42_000011,4.363636363636363,2.568081253059188
CrystalFormer-mp20,formula_Na2Ta2Si2GeMo_group_72_000075_relaxed.cif,0.0010287836,-3.134276975582369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Ta2Si2GeMo_group_72_000075_relaxed.cif,-0.22524911,Na2Ta2Si2GeMo_group_72_000075,6.0,2.1213203435596424
CrystalFormer-mp20,formula_NaLi2BeAl2GaCuGe2_group_46_000048_relaxed.cif,0.0008822754,-1.488858953310119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLi2BeAl2GaCuGe2_group_46_000048_relaxed.cif,-0.19158232,NaLi2BeAl2GaCuGe2_group_46_000048,6.0,1.5491933384829668
CrystalFormer-mp20,formula_NaLi4VZnCuSeNO4_group_9_000082_relaxed.cif,0.9988961,-0.0212506190296491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLi4VZnCuSeNO4_group_9_000082_relaxed.cif,-1.6761394,NaLi4VZnCuSeNO4_group_9_000082,2.142857142857143,0.989743318610787
CrystalFormer-mp20,formula_Nd2Sm(FeSi)4_group_65_000143_relaxed.cif,0.0007930882,-6.021414389687843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Sm(FeSi)4_group_65_000143_relaxed.cif,0.82938194,Nd2Sm(FeSi)4_group_65_000143,2.0,1.9069251784911847
CrystalFormer-mp20,formula_Nd3Ni(SnSb)2_group_115_000050_relaxed.cif,0.00080449134,-2.1276962299555406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3Ni(SnSb)2_group_115_000050_relaxed.cif,-0.51385474,Nd3Ni(SnSb)2_group_115_000050,9.0,1.7320508075688772
CrystalFormer-mp20,formula_MoSe3S_group_156_000161_relaxed.cif,0.00023142993,-8.958147127251207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe3S_group_156_000161_relaxed.cif,-0.5726207,MoSe3S_group_156_000161,6.4,0.4898979485566356
CrystalFormer-mp20,formula_NaTl2In_group_225_001879_relaxed.cif,-0.0015231594,8.195821274679336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaTl2In_group_225_001879_relaxed.cif,-0.08883672,NaTl2In_group_225_001879,8.0,0.0
CrystalFormer-mp20,formula_NaCoF5_group_74_000151_relaxed.cif,1.0002581,-1.1520229637498882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCoF5_group_74_000151_relaxed.cif,-2.175092,NaCoF5_group_74_000151,2.2857142857142856,1.8294640678379563
CrystalFormer-mp20,formula_Na2NdF3_group_7_000045_relaxed.cif,1.0052752,-2.637452503832593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2NdF3_group_7_000045_relaxed.cif,-3.034236,Na2NdF3_group_7_000045,2.3333333333333335,1.3743685418725535
CrystalFormer-mp20,formula_Nb8GaGeS2_group_42_000005_relaxed.cif,0.00020971149,-2.4574323821947512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb8GaGeS2_group_42_000005_relaxed.cif,-0.46903706,Nb8GaGeS2_group_42_000005,5.166666666666667,1.9507833184532708
CrystalFormer-mp20,formula_NaLaTaBiTeO4_group_7_000035_relaxed.cif,0.998278,-0.1400911809866444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLaTaBiTeO4_group_7_000035_relaxed.cif,-2.361671,NaLaTaBiTeO4_group_7_000035,2.2222222222222223,1.133115447465063
CrystalFormer-mp20,formula_NaIn2(Cu5Se4)2_group_8_000163_relaxed.cif,-0.0013178252,-1.5209808859828142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaIn2(Cu5Se4)2_group_8_000163_relaxed.cif,-0.21083662,NaIn2(Cu5Se4)2_group_8_000163,2.619047619047619,1.045452304766674
CrystalFormer-mp20,formula_NaFeO5_group_127_000162_relaxed.cif,-0.00034438446,-22.527714219202306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaFeO5_group_127_000162_relaxed.cif,-0.37845248,NaFeO5_group_127_000162,3.4285714285714284,3.063944369932459
CrystalFormer-mp20,formula_Na9CaEu2AsO11_group_8_000150_relaxed.cif,0.997686,-8.529923198778818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na9CaEu2AsO11_group_8_000150_relaxed.cif,-1.9883163,Na9CaEu2AsO11_group_8_000150,2.9583333333333335,1.3063679505492403
CrystalFormer-mp20,formula_NbWS2_group_127_000083_relaxed.cif,0.00018633902,-2.7634038296342665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbWS2_group_127_000083_relaxed.cif,-0.29088962,NbWS2_group_127_000083,3.25,1.7853571071357126
CrystalFormer-mp20,formula_Na2AsO4_group_82_000033_relaxed.cif,1.0003071,-0.5689183462978725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2AsO4_group_82_000033_relaxed.cif,-2.065629,Na2AsO4_group_82_000033,2.2857142857142856,1.4846149779161808
CrystalFormer-mp20,formula_Na5CuO_group_127_000035_relaxed.cif,-0.000106334686,-2.886348714211839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na5CuO_group_127_000035_relaxed.cif,-0.5466699,Na5CuO_group_127_000035,1.4285714285714286,0.4948716593053935
CrystalFormer-mp20,formula_Na9O2_group_189_000182_relaxed.cif,-0.0021667816,-2.2735814552884853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na9O2_group_189_000182_relaxed.cif,-0.66803944,Na9O2_group_189_000182,2.727272727272727,1.54277843167974
CrystalFormer-mp20,formula_Nb6Al2Ge_group_42_000015_relaxed.cif,0.0010370575,-2.022993040641748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb6Al2Ge_group_42_000015_relaxed.cif,-0.3265912,Nb6Al2Ge_group_42_000015,5.555555555555555,1.5713484026367723
CrystalFormer-mp20,formula_NbAlTl2SiPt_group_89_000000_relaxed.cif,0.0011483431,-3.381711415000306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbAlTl2SiPt_group_89_000000_relaxed.cif,0.37923035,NbAlTl2SiPt_group_89_000000,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_NaEuBiO_group_11_000206_relaxed.cif,0.0075095855,-0.0257445839796353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaEuBiO_group_11_000206_relaxed.cif,-1.5783921,NaEuBiO_group_11_000206,3.5,1.5
CrystalFormer-mp20,formula_Na4YbEuSi3Ge2PtAuS_group_25_000066_relaxed.cif,-0.00040115416,-3.5724231618601587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na4YbEuSi3Ge2PtAuS_group_25_000066_relaxed.cif,-0.6960081,Na4YbEuSi3Ge2PtAuS_group_25_000066,2.642857142857143,1.3420210162897097
CrystalFormer-mp20,formula_NbC_group_63_000061_relaxed.cif,0.0012455992,-3.4491087013531456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbC_group_63_000061_relaxed.cif,-0.13067709,NbC_group_63_000061,4.0,0.0
CrystalFormer-mp20,formula_Nb8SiS4_group_42_000010_relaxed.cif,0.0007032417,-3.123492356660335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb8SiS4_group_42_000010_relaxed.cif,-0.74716437,Nb8SiS4_group_42_000010,3.076923076923077,0.8284868934053083
CrystalFormer-mp20,formula_Nd(In3Ga2)2_group_71_000316_relaxed.cif,-0.0003862977,-0.700885542573169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(In3Ga2)2_group_71_000316_relaxed.cif,-0.20910202,Nd(In3Ga2)2_group_71_000316,8.363636363636363,1.9666643320712671
CrystalFormer-mp20,formula_Na2CuSe4_group_84_000015_relaxed.cif,0.9995445,-1.5794763757460004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2CuSe4_group_84_000015_relaxed.cif,-0.6884595,Na2CuSe4_group_84_000015,2.0,0.9258200997725514
CrystalFormer-mp20,formula_Nd2Y2UAlCuGe4_group_115_000056_relaxed.cif,0.00014939159,-1.9159336164529448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Y2UAlCuGe4_group_115_000056_relaxed.cif,-0.30638015,Nd2Y2UAlCuGe4_group_115_000056,2.727272727272727,1.6006197146962737
CrystalFormer-mp20,formula_Nb2SiGePt_group_47_000040_relaxed.cif,-0.00047496334,-27.348578060302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb2SiGePt_group_47_000040_relaxed.cif,-1.0902922,Nb2SiGePt_group_47_000040,2.0,1.0954451150103321
CrystalFormer-mp20,formula_Nd(AlGe)2_group_40_000002_relaxed.cif,0.00032218546,-0.1766120476614472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(AlGe)2_group_40_000002_relaxed.cif,-0.43854743,Nd(AlGe)2_group_40_000002,5.6,3.2
CrystalFormer-mp20,formula_NaTiO6_group_14_000207_relaxed.cif,1.0029248,-3.190756456018955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaTiO6_group_14_000207_relaxed.cif,-1.4200201,NaTiO6_group_14_000207,2.0,1.8027756377319946
CrystalFormer-mp20,formula_Nb2Ga5_group_127_000130_relaxed.cif,0.0011946075,-3.1436983067656645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb2Ga5_group_127_000130_relaxed.cif,-0.17391376,Nb2Ga5_group_127_000130,4.0,2.0
CrystalFormer-mp20,formula_Nd2Zn9S2_group_107_000071_relaxed.cif,-0.0014652535,-3.154753776030593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Zn9S2_group_107_000071_relaxed.cif,-0.6948451,Nd2Zn9S2_group_107_000071,5.230769230769231,2.576636034529881
CrystalFormer-mp20,formula_Nd4FeO10_group_65_000153_relaxed.cif,0.0005349666,-3.110631026565416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd4FeO10_group_65_000153_relaxed.cif,-2.721035,Nd4FeO10_group_65_000153,2.0,0.9660917830792959
CrystalFormer-mp20,formula_Na2CaTi2ClO_group_6_000032_relaxed.cif,0.00015333295,-1.7144711538693438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2CaTi2ClO_group_6_000032_relaxed.cif,-1.2124679,Na2CaTi2ClO_group_6_000032,2.7142857142857144,2.3733211036908783
CrystalFormer-mp20,formula_NaSc2As_group_122_000073_relaxed.cif,-0.0027734712,-2.903031735202878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSc2As_group_122_000073_relaxed.cif,-0.45951024,NaSc2As_group_122_000073,7.0,1.0
CrystalFormer-mp20,formula_Nd2AlSi_group_26_000009_relaxed.cif,0.0005357377,-1.8108447744490308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2AlSi_group_26_000009_relaxed.cif,-0.55671096,Nd2AlSi_group_26_000009,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Nd(SmCu)2_group_6_000055_relaxed.cif,0.000709638,-2.606664558660761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(SmCu)2_group_6_000055_relaxed.cif,-0.0972735,Nd(SmCu)2_group_6_000055,2.2,0.7483314773547882
CrystalFormer-mp20,formula_Nd3Zn7(SCl)2_group_107_000060_relaxed.cif,-0.0009120032,-3.7199980632709737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3Zn7(SCl)2_group_107_000060_relaxed.cif,-1.158216,Nd3Zn7(SCl)2_group_107_000060,5.0,2.7255405754769875
CrystalFormer-mp20,formula_Nd2Ho4Al9_group_38_000312_relaxed.cif,0.000696633,-5.088361007065728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Ho4Al9_group_38_000312_relaxed.cif,-0.35465991,Nd2Ho4Al9_group_38_000312,3.4,2.444040370643115
CrystalFormer-mp20,formula_NaMg11TiIn4O11_group_8_000081_relaxed.cif,-0.0012367964,-1.7672472295813522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaMg11TiIn4O11_group_8_000081_relaxed.cif,-2.1322713,NaMg11TiIn4O11_group_8_000081,3.4285714285714284,1.178030178747903
CrystalFormer-mp20,formula_MoSe16_group_156_000081_relaxed.cif,0.31636056,-2.595383901071758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe16_group_156_000081_relaxed.cif,-0.5358373,MoSe16_group_156_000081,1.4705882352941178,0.8483650059915269
CrystalFormer-mp20,formula_NaScGeAs4_group_82_000095_relaxed.cif,0.9997469,-0.7860145744238207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaScGeAs4_group_82_000095_relaxed.cif,-0.49656823,NaScGeAs4_group_82_000095,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_NbTlGaS3Cl_group_31_000099_relaxed.cif,0.998876,-2.482229480292806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbTlGaS3Cl_group_31_000099_relaxed.cif,-0.97916067,NbTlGaS3Cl_group_31_000099,2.7142857142857144,1.1605769149479945
CrystalFormer-mp20,formula_N2_group_9_000032_relaxed.cif,0.00045213476,-3.3746889169730765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_N2_group_9_000032_relaxed.cif,0.40441105,N2_group_9_000032,2.0,0.0
CrystalFormer-mp20,formula_Nd3DyIn14Cu3_group_25_000026_relaxed.cif,-3.310293e-05,-2.1717845270447764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3DyIn14Cu3_group_25_000026_relaxed.cif,-0.29478288,Nd3DyIn14Cu3_group_25_000026,5.1,2.4062418831031933
CrystalFormer-mp20,formula_NaY3Cu4O7_group_99_000056_relaxed.cif,-0.00075225905,-4.042182673222635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaY3Cu4O7_group_99_000056_relaxed.cif,-2.1081526,NaY3Cu4O7_group_99_000056,3.7333333333333334,2.862788073811185
CrystalFormer-mp20,formula_Na3UO5_group_119_000081_relaxed.cif,0.006946545,-6.547502791442423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3UO5_group_119_000081_relaxed.cif,-2.5108013,Na3UO5_group_119_000081,4.444444444444445,1.257078722109418
CrystalFormer-mp20,formula_NdCrGe3_group_40_000013_relaxed.cif,9.766221e-05,-1.3372126315232935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdCrGe3_group_40_000013_relaxed.cif,-0.46574885,NdCrGe3_group_40_000013,5.2,0.9797958971132713
CrystalFormer-mp20,formula_Nd4Sm11Si3NiOs2_group_38_000317_relaxed.cif,0.00054018945,-3.0212394166214884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd4Sm11Si3NiOs2_group_38_000317_relaxed.cif,-0.27220663,Nd4Sm11Si3NiOs2_group_38_000317,3.4761904761904763,2.5188630772263223
CrystalFormer-mp20,formula_Na2SiO8_group_82_000080_relaxed.cif,-0.0035334155,-0.2591922753280473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2SiO8_group_82_000080_relaxed.cif,-1.1063042,Na2SiO8_group_82_000080,1.8181818181818181,1.3360853142453701
CrystalFormer-mp20,formula_Na3TaO3_group_146_000030_relaxed.cif,0.9999161,-0.1330835353870148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3TaO3_group_146_000030_relaxed.cif,-2.2549398,Na3TaO3_group_146_000030,1.2857142857142858,0.699854212223765
CrystalFormer-mp20,formula_Nd3(FeSi2)2_group_115_000001_relaxed.cif,-0.000116642565,-0.8085712631993234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3(FeSi2)2_group_115_000001_relaxed.cif,-0.4964765,Nd3(FeSi2)2_group_115_000001,5.555555555555555,3.7745083892140068
CrystalFormer-mp20,formula_MoSe2_group_156_000077_relaxed.cif,-0.00019557774,-5.026466604683197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe2_group_156_000077_relaxed.cif,0.6547861,MoSe2_group_156_000077,3.6666666666666665,1.649915822768611
CrystalFormer-mp20,formula_MoW6Se33S_group_156_000100_relaxed.cif,0.0033759847,-2.5397728401844377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoW6Se33S_group_156_000100_relaxed.cif,-0.45673576,MoW6Se33S_group_156_000100,1.6097560975609757,0.8800789537887178
CrystalFormer-mp20,formula_Na6Sr4FeO8_group_65_000080_relaxed.cif,-0.0006489754,-3.835714549472105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na6Sr4FeO8_group_65_000080_relaxed.cif,-1.7243036,Na6Sr4FeO8_group_65_000080,2.1052631578947367,0.9676198058342231
CrystalFormer-mp20,formula_Na2O2_group_31_000037_relaxed.cif,-0.001427345,-1.704080297781158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2O2_group_31_000037_relaxed.cif,-1.1887958,Na2O2_group_31_000037,6.0,0.0
CrystalFormer-mp20,formula_Nd9Ga10_group_44_000032_relaxed.cif,2.8748065e-05,-0.5276269047380688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd9Ga10_group_44_000032_relaxed.cif,-0.5958562,Nd9Ga10_group_44_000032,4.315789473684211,2.078780806119105
CrystalFormer-mp20,formula_NaSi2GeP4_group_97_000002_relaxed.cif,0.99921167,-3.997125131035199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSi2GeP4_group_97_000002_relaxed.cif,-0.11282861,NaSi2GeP4_group_97_000002,4.5,3.278719262151
CrystalFormer-mp20,formula_Nb3Pd_group_223_000035_relaxed.cif,0.001379855,-4.021605649332884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb3Pd_group_223_000035_relaxed.cif,0.8242196,Nb3Pd_group_223_000035,6.0,0.0
CrystalFormer-mp20,formula_Na2MnO5_group_24_000018_relaxed.cif,0.99668956,-14.43670201074331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2MnO5_group_24_000018_relaxed.cif,-1.1451248,Na2MnO5_group_24_000018,2.625,1.4086784586980805
CrystalFormer-mp20,formula_NbSi5_group_97_000004_relaxed.cif,-0.00029218942,-2.434324155109446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbSi5_group_97_000004_relaxed.cif,-0.13764745,NbSi5_group_97_000004,4.0,4.242640687119285
CrystalFormer-mp20,formula_NaSc2In_group_225_001681_relaxed.cif,-0.0016046353,-2.062107349650601e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSc2In_group_225_001681_relaxed.cif,-0.08913227,NaSc2In_group_225_001681,8.0,0.0
CrystalFormer-mp20,formula_Nb2Si_group_42_000001_relaxed.cif,0.0012476258,-2.1252464232169705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb2Si_group_42_000001_relaxed.cif,-0.39685434,Nb2Si_group_42_000001,3.5555555555555554,2.006163342807532
CrystalFormer-mp20,formula_Nd2In(GaGe2)2_group_187_000223_relaxed.cif,5.6501478e-05,-3.4264360830107106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2In(GaGe2)2_group_187_000223_relaxed.cif,-0.22731306,Nd2In(GaGe2)2_group_187_000223,2.4444444444444446,1.4229164972072998
CrystalFormer-mp20,formula_Na2CaMg2MoCO3_group_36_000097_relaxed.cif,1.0041156,-2.3194065414243927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2CaMg2MoCO3_group_36_000097_relaxed.cif,-1.4157552,Na2CaMg2MoCO3_group_36_000097,1.8,1.077032961426901
CrystalFormer-mp20,formula_MoSe3_group_156_000067_relaxed.cif,-0.00018144399,-4.655551915498361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe3_group_156_000067_relaxed.cif,-0.671136,MoSe3_group_156_000067,3.5,2.5
CrystalFormer-mp20,formula_NaO2F_group_1_000152_relaxed.cif,0.9985683,-0.971513991674972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaO2F_group_1_000152_relaxed.cif,-1.4516344,NaO2F_group_1_000152,2.0,1.0
CrystalFormer-mp20,formula_Nd14Al2Ga14Fe_group_44_000145_relaxed.cif,0.000116262585,-1.9615611541075992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd14Al2Ga14Fe_group_44_000145_relaxed.cif,-0.503585,Nd14Al2Ga14Fe_group_44_000145,4.193548387096774,2.146555452853436
CrystalFormer-mp20,formula_NaInPd2_group_225_002583_relaxed.cif,-0.0009046495,-0.749149301741245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaInPd2_group_225_002583_relaxed.cif,-0.40474236,NaInPd2_group_225_002583,8.0,0.0
CrystalFormer-mp20,formula_NaCaSmBiO6_group_216_000273_relaxed.cif,1.0010065,-5.825072930239308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCaSmBiO6_group_216_000273_relaxed.cif,-2.2815173,NaCaSmBiO6_group_216_000273,4.8,3.919183588453085
CrystalFormer-mp20,formula_NbPd13_group_200_000017_relaxed.cif,-0.00041899458,-3.3731602256928577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbPd13_group_200_000017_relaxed.cif,0.4740692,NbPd13_group_200_000017,8.571428571428571,4.467570220317683
CrystalFormer-mp20,formula_MoSeS2_group_164_000216_relaxed.cif,1.1164695e-05,-11.472178901412969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSeS2_group_164_000216_relaxed.cif,-0.6739825,MoSeS2_group_164_000216,4.5,1.5
CrystalFormer-mp20,formula_Na2CuO_group_140_000160_relaxed.cif,-0.0020230412,-6.023800986060255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2CuO_group_140_000160_relaxed.cif,-0.6603004,Na2CuO_group_140_000160,8.0,0.0
CrystalFormer-mp20,formula_Nd2YZnCrS5_group_107_000076_relaxed.cif,-0.001275897,-1.7395163115461447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2YZnCrS5_group_107_000076_relaxed.cif,-1.7105323,Nd2YZnCrS5_group_107_000076,1.8,1.16619037896906
CrystalFormer-mp20,formula_NaAl4In2Pt_group_127_000061_relaxed.cif,-0.00030852854,-5.094692902195609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaAl4In2Pt_group_127_000061_relaxed.cif,0.61638236,NaAl4In2Pt_group_127_000061,5.0,3.082207001484488
CrystalFormer-mp20,formula_Na2Sc2FeO10_group_147_000015_relaxed.cif,1.0001736,-0.7325017295717612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Sc2FeO10_group_147_000015_relaxed.cif,-1.5793184,Na2Sc2FeO10_group_147_000015,4.266666666666667,1.8427033281447
CrystalFormer-mp20,formula_Na2WNO6_group_216_000214_relaxed.cif,0.02312443,-5.0814725422526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2WNO6_group_216_000214_relaxed.cif,-1.0336578,Na2WNO6_group_216_000214,4.2,4.354308211415448
CrystalFormer-mp20,formula_NaYbMgIn10_group_8_000244_relaxed.cif,-0.0009347424,-0.1618446064834535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaYbMgIn10_group_8_000244_relaxed.cif,-0.17216426,NaYbMgIn10_group_8_000244,6.923076923076923,1.7303418275695372
CrystalFormer-mp20,formula_Nb6Al5Au_group_65_000159_relaxed.cif,0.002049286,-4.397741683843711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb6Al5Au_group_65_000159_relaxed.cif,-0.2878406,Nb6Al5Au_group_65_000159,6.666666666666667,1.5456030825826172
CrystalFormer-mp20,formula_Nd10Sm2GdAl3Ga10_group_44_000149_relaxed.cif,-9.37134e-05,-2.707802601982217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd10Sm2GdAl3Ga10_group_44_000149_relaxed.cif,-0.4673967,Nd10Sm2GdAl3Ga10_group_44_000149,3.6923076923076925,1.855744320279203
CrystalFormer-mp20,formula_NaMoO4_group_122_000029_relaxed.cif,1.000163,-12.432745536217604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaMoO4_group_122_000029_relaxed.cif,-0.5327623,NaMoO4_group_122_000029,3.0,0.816496580927726
CrystalFormer-mp20,formula_NdAlZn4_group_107_000029_relaxed.cif,-0.00060666725,-2.430834976199981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAlZn4_group_107_000029_relaxed.cif,-0.21370703,NdAlZn4_group_107_000029,5.5,1.118033988749895
CrystalFormer-mp20,formula_NbS6_group_162_000019_relaxed.cif,0.0012258291,-2.972478718572522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbS6_group_162_000019_relaxed.cif,-0.6791426,NbS6_group_162_000019,1.7142857142857142,1.7496355305594131
CrystalFormer-mp20,formula_Nd2EuAl6Si_group_44_000022_relaxed.cif,0.00078765675,-1.275283953444968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2EuAl6Si_group_44_000022_relaxed.cif,-0.44805193,Nd2EuAl6Si_group_44_000022,6.6,2.65329983228432
CrystalFormer-mp20,formula_Na2PdO_group_123_000254_relaxed.cif,-0.0039297715,-0.7196889659147014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2PdO_group_123_000254_relaxed.cif,-1.1244103,Na2PdO_group_123_000254,5.5,1.5
CrystalFormer-mp20,formula_NaTaNO7_group_216_000017_relaxed.cif,-0.0016462132,-3.8208516427847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaTaNO7_group_216_000017_relaxed.cif,-0.80498755,NaTaNO7_group_216_000017,8.0,0.0
CrystalFormer-mp20,formula_NaP5N4_group_82_000091_relaxed.cif,1.0022112,-7.678514940820278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaP5N4_group_82_000091_relaxed.cif,-0.33394355,NaP5N4_group_82_000091,2.8,1.8330302779823362
CrystalFormer-mp20,formula_NdCrS4_group_8_000134_relaxed.cif,0.0023084432,-2.5386852817114542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdCrS4_group_8_000134_relaxed.cif,-1.2373613,NdCrS4_group_8_000134,3.0,2.0
CrystalFormer-mp20,formula_N2O3F_group_4_000084_relaxed.cif,0.99953604,-2.0660099797757194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_N2O3F_group_4_000084_relaxed.cif,-0.4539012,N2O3F_group_4_000084,1.1666666666666667,0.372677996249965
CrystalFormer-mp20,formula_NdAl2Zn15_group_107_000043_relaxed.cif,-0.00067194924,-0.8320877109928111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl2Zn15_group_107_000043_relaxed.cif,-0.1402975,NdAl2Zn15_group_107_000043,7.444444444444445,3.531166351571267
CrystalFormer-mp20,formula_NaV2O2_group_31_000081_relaxed.cif,-0.0018553026,-0.6355020946466494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaV2O2_group_31_000081_relaxed.cif,-1.5900012,NaV2O2_group_31_000081,2.4,0.8
CrystalFormer-mp20,formula_MoSe4_group_156_000157_relaxed.cif,0.0011334307,-4.441650050466552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe4_group_156_000157_relaxed.cif,-0.48215684,MoSe4_group_156_000157,6.0,0.0
CrystalFormer-mp20,formula_NaSc2Al4Au_group_127_000058_relaxed.cif,-0.0007376224,-4.923689057146434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSc2Al4Au_group_127_000058_relaxed.cif,-0.011357561,NaSc2Al4Au_group_127_000058,4.5,3.2015621187164243
CrystalFormer-mp20,formula_MoW3Se22_group_156_000097_relaxed.cif,0.0063961074,-0.7618377685315879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoW3Se22_group_156_000097_relaxed.cif,-0.5704677,MoW3Se22_group_156_000097,2.1153846153846154,0.6401275760420476
CrystalFormer-mp20,formula_NaIn2AgTeS_group_31_000094_relaxed.cif,0.9979888,-0.7921255977837215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaIn2AgTeS_group_31_000094_relaxed.cif,-0.64528626,NaIn2AgTeS_group_31_000094,3.5,1.3844373104863459
CrystalFormer-mp20,formula_Na9Si2GeP4_group_97_000011_relaxed.cif,0.9989039,-1.893169647817265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na9Si2GeP4_group_97_000011_relaxed.cif,-0.24991114,Na9Si2GeP4_group_97_000011,4.25,1.984313483298443
CrystalFormer-mp20,formula_Na2Sr6FeO6_group_147_000020_relaxed.cif,0.97638273,-1.929545173809161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Sr6FeO6_group_147_000020_relaxed.cif,-2.221157,Na2Sr6FeO6_group_147_000020,2.8,0.9797958971132713
CrystalFormer-mp20,formula_Na3Cu_group_22_000000_relaxed.cif,-0.0010094233,-1.8200184043207872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3Cu_group_22_000000_relaxed.cif,0.16818026,Na3Cu_group_22_000000,3.5,1.6583123951777
CrystalFormer-mp20,formula_NaSrLiWO8_group_82_000075_relaxed.cif,0.9981103,-8.50971623404635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSrLiWO8_group_82_000075_relaxed.cif,-1.3990496,NaSrLiWO8_group_82_000075,3.0,2.449489742783178
CrystalFormer-mp20,formula_Na2Li4Ge_group_127_000062_relaxed.cif,-0.00034752488,-1.9128802440947767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Li4Ge_group_127_000062_relaxed.cif,-0.20043358,Na2Li4Ge_group_127_000062,6.285714285714286,1.4846149779161806
CrystalFormer-mp20,formula_NaPt5_group_127_000039_relaxed.cif,-0.0026909746,-3.47142879565003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaPt5_group_127_000039_relaxed.cif,1.0104995,NaPt5_group_127_000039,3.3333333333333335,1.247219128924647
CrystalFormer-mp20,formula_NaCuSeF_group_129_000257_relaxed.cif,0.009421989,-1.4776171457591305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCuSeF_group_129_000257_relaxed.cif,-1.5949657,NaCuSeF_group_129_000257,4.0,0.0
CrystalFormer-mp20,formula_Na3WO8_group_82_000052_relaxed.cif,0.99860966,-3.28622781778139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3WO8_group_82_000052_relaxed.cif,-1.6909251,Na3WO8_group_82_000052,2.3333333333333335,2.1343747458109497
CrystalFormer-mp20,formula_NaTaO4_group_13_000000_relaxed.cif,0.9995829,-6.092360902379743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaTaO4_group_13_000000_relaxed.cif,-2.157109,NaTaO4_group_13_000000,2.6666666666666665,1.7950549357115013
CrystalFormer-mp20,formula_Nd(Zn2S)2_group_107_000023_relaxed.cif,-0.0018650368,-2.136234627268847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd(Zn2S)2_group_107_000023_relaxed.cif,-0.85736895,Nd(Zn2S)2_group_107_000023,6.0,2.32992949004287
CrystalFormer-mp20,formula_MoW_group_127_000139_relaxed.cif,-0.001992289,-5.184957848180588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoW_group_127_000139_relaxed.cif,0.29745615,MoW_group_127_000139,6.5,2.5
CrystalFormer-mp20,formula_NbTe2Pd2Pt_group_74_000225_relaxed.cif,0.00027262792,-2.3330842662168467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbTe2Pd2Pt_group_74_000225_relaxed.cif,-0.3207219,NbTe2Pd2Pt_group_74_000225,5.333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Nb6GaGeW_group_42_000013_relaxed.cif,0.0020577312,-1.687899870627524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb6GaGeW_group_42_000013_relaxed.cif,-0.20688969,Nb6GaGeW_group_42_000013,6.222222222222222,1.651785416368723
CrystalFormer-mp20,formula_NaWO_group_11_000162_relaxed.cif,-0.0014429502,-0.2181098856276183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaWO_group_11_000162_relaxed.cif,-0.52884305,NaWO_group_11_000162,3.3333333333333335,0.4714045207910317
CrystalFormer-mp20,formula_Na4Sr2Ta2Co(S2O5)2_group_65_000085_relaxed.cif,0.07635111,-12.705495057093618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na4Sr2Ta2Co(S2O5)2_group_65_000085_relaxed.cif,-1.5277997,Na4Sr2Ta2Co(S2O5)2_group_65_000085,1.7391304347826086,0.8453140041401557
CrystalFormer-mp20,formula_NaMgMnNbTeO3_group_7_000026_relaxed.cif,0.00479389,-0.4473677941715715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaMgMnNbTeO3_group_7_000026_relaxed.cif,-2.1176515,NaMgMnNbTeO3_group_7_000026,2.75,0.6614378277661477
CrystalFormer-mp20,formula_Na_group_227_000091_relaxed.cif,-0.0036429204,2.0451725053499682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na_group_227_000091_relaxed.cif,0.057273865,Na_group_227_000091,4.0,0.0
CrystalFormer-mp20,formula_NaO2_group_8_000109_relaxed.cif,-0.0017963499,-2.818921665320704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaO2_group_8_000109_relaxed.cif,-1.1358438,NaO2_group_8_000109,3.3333333333333335,3.299831645537221
CrystalFormer-mp20,formula_Na2MnO4_group_12_000368_relaxed.cif,-0.0006018393,-3.328358522294573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2MnO4_group_12_000368_relaxed.cif,-1.4937857,Na2MnO4_group_12_000368,2.857142857142857,1.6413036132965795
CrystalFormer-mp20,formula_Nd2U5Si2NiP2_group_115_000040_relaxed.cif,0.0010644607,-2.4018978581384625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2U5Si2NiP2_group_115_000040_relaxed.cif,-0.3081661,Nd2U5Si2NiP2_group_115_000040,7.333333333333333,3.4960294939005054
CrystalFormer-mp20,formula_NbPbN2_group_36_000079_relaxed.cif,-0.00081228465,-0.6474081592300062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbPbN2_group_36_000079_relaxed.cif,-0.63542974,NbPbN2_group_36_000079,2.0,1.224744871391589
CrystalFormer-mp20,formula_Nd3CrS3_group_107_000039_relaxed.cif,0.000815548,-2.766652905970075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3CrS3_group_107_000039_relaxed.cif,-1.377563,Nd3CrS3_group_107_000039,2.0,1.1952286093343936
CrystalFormer-mp20,formula_Nd3(AlGa3)2_group_44_000014_relaxed.cif,-3.054738e-05,-2.361036993086151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3(AlGa3)2_group_44_000014_relaxed.cif,-0.47431058,Nd3(AlGa3)2_group_44_000014,4.181818181818182,2.5873180855923104
CrystalFormer-mp20,formula_N2O4F_group_4_000113_relaxed.cif,0.9997387,-3.997371676663871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_N2O4F_group_4_000113_relaxed.cif,-0.73448765,N2O4F_group_4_000113,1.0,0.0
CrystalFormer-mp20,formula_NbP6Pd3C2_group_182_000011_relaxed.cif,-0.00062929466,-1.898508906374204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbP6Pd3C2_group_182_000011_relaxed.cif,-0.38743997,NbP6Pd3C2_group_182_000011,2.6666666666666665,1.8856180831641267
CrystalFormer-mp20,formula_NaSrIn4_group_8_000125_relaxed.cif,-0.0019320659,-1.2621002221538795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSrIn4_group_8_000125_relaxed.cif,-0.2553853,NaSrIn4_group_8_000125,6.166666666666667,2.7335365778094545
CrystalFormer-mp20,formula_NaLiDyS2O3_group_44_000021_relaxed.cif,0.99869466,-8.687266249766074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLiDyS2O3_group_44_000021_relaxed.cif,-2.1232347,NaLiDyS2O3_group_44_000021,2.0,0.5
CrystalFormer-mp20,formula_Na2Si_group_72_000052_relaxed.cif,0.9976319,-3.957605681720629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Si_group_72_000052_relaxed.cif,-0.0012698472,Na2Si_group_72_000052,4.666666666666667,1.8856180831641267
CrystalFormer-mp20,formula_MoWSe10S_group_156_000133_relaxed.cif,0.12419339,-8.342204672769986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoWSe10S_group_156_000133_relaxed.cif,-0.39155078,MoWSe10S_group_156_000133,2.6153846153846154,1.3323467750529825
CrystalFormer-mp20,formula_Nb2FeCoNi5_group_47_000010_relaxed.cif,-0.0006708838,-4.0057128411173295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb2FeCoNi5_group_47_000010_relaxed.cif,0.52376735,Nb2FeCoNi5_group_47_000010,5.333333333333333,2.9814239699997196
CrystalFormer-mp20,formula_Na2S_group_12_000069_relaxed.cif,0.9985721,-1.486843625564435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2S_group_12_000069_relaxed.cif,-1.1446536,Na2S_group_12_000069,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_NaYCrCuGe2Te2P2Pb2(Se5O2)2_group_5_000174_relaxed.cif,0.9996307,-0.0772990649662632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaYCrCuGe2Te2P2Pb2(Se5O2)2_group_5_000174_relaxed.cif,-1.019813,NaYCrCuGe2Te2P2Pb2(Se5O2)2_group_5_000174,1.6153846153846154,0.6837072628704299
CrystalFormer-mp20,formula_Nb6PdAu_group_200_000020_relaxed.cif,0.0012335926,-1.1130531054771013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb6PdAu_group_200_000020_relaxed.cif,-0.08939844,Nb6PdAu_group_200_000020,4.5,4.330127018922194
CrystalFormer-mp20,formula_NdCu3O10_group_204_000039_relaxed.cif,-0.0021635294,-3.3894361972185933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdCu3O10_group_204_000039_relaxed.cif,-0.3084369,NdCu3O10_group_204_000039,3.0,2.2677868380553634
CrystalFormer-mp20,formula_Na2Sr2Ca6YbTa2Ti2O17_group_6_000042_relaxed.cif,0.99787366,-0.0473250590364017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Sr2Ca6YbTa2Ti2O17_group_6_000042_relaxed.cif,-2.979681,Na2Sr2Ca6YbTa2Ti2O17_group_6_000042,2.34375,1.2401959270615268
CrystalFormer-mp20,formula_NdAl2_group_86_000010_relaxed.cif,0.0011163317,-5.184818074444769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl2_group_86_000010_relaxed.cif,-0.1910756,NdAl2_group_86_000010,4.0,0.0
CrystalFormer-mp20,formula_Nd2SmCdCu13SeS11Cl2_group_8_000173_relaxed.cif,0.16078605,-4.953381028052251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2SmCdCu13SeS11Cl2_group_8_000173_relaxed.cif,-0.74987864,Nd2SmCdCu13SeS11Cl2_group_8_000173,2.6129032258064515,1.3837168122275625
CrystalFormer-mp20,formula_NaIn6Au_group_127_000087_relaxed.cif,-0.0005632639,-1.4899437070041208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaIn6Au_group_127_000087_relaxed.cif,-0.130888,NaIn6Au_group_127_000087,6.0,1.5811388300841898
CrystalFormer-mp20,formula_NaZnH(SO)2_group_11_000098_relaxed.cif,0.99894416,-5.07266278048824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaZnH(SO)2_group_11_000098_relaxed.cif,-1.2921308,NaZnH(SO)2_group_11_000098,1.4285714285714286,0.7284313590846835
CrystalFormer-mp20,formula_NbMo2S3_group_10_000063_relaxed.cif,-0.00070934,-1.163122247056207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbMo2S3_group_10_000063_relaxed.cif,-0.7909595,NbMo2S3_group_10_000063,2.3333333333333335,1.3743685418725535
CrystalFormer-mp20,formula_Na3CuO_group_127_000136_relaxed.cif,-0.0008542463,-2.922628969459269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3CuO_group_127_000136_relaxed.cif,-0.6849252,Na3CuO_group_127_000136,3.2,2.4
CrystalFormer-mp20,formula_NdAl3(CoO3)4_group_204_000079_relaxed.cif,-0.0006189123,-3.983352813435608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl3(CoO3)4_group_204_000079_relaxed.cif,-2.2691612,NdAl3(CoO3)4_group_204_000079,4.2,2.1354156504062622
CrystalFormer-mp20,formula_NaLiTlInF6_group_216_000069_relaxed.cif,1.0002639,-6.101796529479531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLiTlInF6_group_216_000069_relaxed.cif,-2.7268393,NaLiTlInF6_group_216_000069,4.8,3.919183588453085
CrystalFormer-mp20,formula_Na2Li3Ti2CrW2(ClO5)2_group_2_000280_relaxed.cif,0.99781597,-4.025455528396098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Li3Ti2CrW2(ClO5)2_group_2_000280_relaxed.cif,-2.2357013,Na2Li3Ti2CrW2(ClO5)2_group_2_000280,2.4545454545454546,0.6555547773570889
CrystalFormer-mp20,formula_Nb2Si2Ru_group_58_000036_relaxed.cif,0.0019024163,-1.370240991513649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb2Si2Ru_group_58_000036_relaxed.cif,-0.70062673,Nb2Si2Ru_group_58_000036,5.2,2.315167380558045
CrystalFormer-mp20,formula_NaCu(OF2)2_group_127_000000_relaxed.cif,0.00041806698,-7.969497040676781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCu(OF2)2_group_127_000000_relaxed.cif,-0.32126144,NaCu(OF2)2_group_127_000000,3.0,0.7071067811865476
CrystalFormer-mp20,formula_NdAl17In_group_107_000072_relaxed.cif,0.001006864,-3.90015076901652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAl17In_group_107_000072_relaxed.cif,-0.018107086,NdAl17In_group_107_000072,4.7368421052631575,2.9707717456147544
CrystalFormer-mp20,formula_NaFeBi3O4_group_7_000009_relaxed.cif,1.0006206,-0.0308525516209633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaFeBi3O4_group_7_000009_relaxed.cif,-1.3931018,NaFeBi3O4_group_7_000009,2.5555555555555554,0.9558139185602919
CrystalFormer-mp20,formula_Nb8Si3(WS2)2_group_42_000017_relaxed.cif,0.0014324151,-4.116113065091917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nb8Si3(WS2)2_group_42_000017_relaxed.cif,-0.7238748,Nb8Si3(WS2)2_group_42_000017,4.470588235294118,1.0356951095093536
CrystalFormer-mp20,formula_Nd5Ga(SO)2_group_44_000125_relaxed.cif,0.00030324608,-4.465377643125182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd5Ga(SO)2_group_44_000125_relaxed.cif,-2.0642173,Nd5Ga(SO)2_group_44_000125,2.6,1.7435595774162693
CrystalFormer-mp20,formula_NaLa2MoNO3_group_4_000089_relaxed.cif,0.998526,-1.8973205958010464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaLa2MoNO3_group_4_000089_relaxed.cif,-2.3534489,NaLa2MoNO3_group_4_000089,2.875,1.3635890143294642
CrystalFormer-mp20,formula_NaSr2SbO6_group_87_000020_relaxed.cif,1.0000364,-2.510463230279677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaSr2SbO6_group_87_000020_relaxed.cif,-2.3731441,NaSr2SbO6_group_87_000020,2.6,2.0591260281974
CrystalFormer-mp20,formula_Nd4Y2In_group_127_000040_relaxed.cif,0.00018132105,-3.966464147254837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd4Y2In_group_127_000040_relaxed.cif,-0.16994205,Nd4Y2In_group_127_000040,2.0,1.3093073414159542
CrystalFormer-mp20,formula_Na6NiO_group_123_000346_relaxed.cif,5.3197145e-05,-5.063724580203746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na6NiO_group_123_000346_relaxed.cif,0.26760808,Na6NiO_group_123_000346,5.25,2.5860201081971503
CrystalFormer-mp20,formula_Na3UFe3(AgO5)3_group_146_000043_relaxed.cif,-0.00024385005,-1.5897583009737983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3UFe3(AgO5)3_group_146_000043_relaxed.cif,-1.4342809,Na3UFe3(AgO5)3_group_146_000043,2.52,1.6277591959500641
CrystalFormer-mp20,formula_Na2CuO5_group_123_000211_relaxed.cif,-0.00068315864,-9.946299369356217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2CuO5_group_123_000211_relaxed.cif,0.22877222,Na2CuO5_group_123_000211,6.5,2.3979157616563596
CrystalFormer-mp20,formula_Nd3Se8_group_8_000057_relaxed.cif,0.99969685,-0.4831487276589638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd3Se8_group_8_000057_relaxed.cif,-1.4764524,Nd3Se8_group_8_000057,2.1818181818181817,1.113404428537808
CrystalFormer-mp20,formula_NdAlZn2S3_group_107_000028_relaxed.cif,-0.0028544068,-4.095219486624856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NdAlZn2S3_group_107_000028_relaxed.cif,-0.895264,NdAlZn2S3_group_107_000028,3.142857142857143,1.1248582677159729
CrystalFormer-mp20,formula_Nd2Cu2O5_group_7_000048_relaxed.cif,-0.0009757951,-0.1071528688993828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Cu2O5_group_7_000048_relaxed.cif,-2.4888284,Nd2Cu2O5_group_7_000048,2.7777777777777777,1.8724777273725242
CrystalFormer-mp20,formula_Na2O_group_84_000004_relaxed.cif,1.0029315,-3.1318177637026947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2O_group_84_000004_relaxed.cif,-0.8721787,Na2O_group_84_000004,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_NaCuF_group_129_000189_relaxed.cif,0.0004132539,-4.629248587594853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCuF_group_129_000189_relaxed.cif,-1.1662204,NaCuF_group_129_000189,6.0,2.8284271247461903
CrystalFormer-mp20,formula_NaRuO2_group_122_000055_relaxed.cif,-0.0057045147,-0.0455265110861941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaRuO2_group_122_000055_relaxed.cif,-1.5768423,NaRuO2_group_122_000055,3.0,1.0
CrystalFormer-mp20,formula_Nd2Cu(SiGe)2_group_72_000055_relaxed.cif,-5.260855e-05,-0.6733274712052402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2Cu(SiGe)2_group_72_000055_relaxed.cif,-0.5389844,Nd2Cu(SiGe)2_group_72_000055,3.7142857142857144,2.312344865176949
CrystalFormer-mp20,formula_Na2AlO_group_63_000065_relaxed.cif,-0.0012718029,-5.076747269272032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2AlO_group_63_000065_relaxed.cif,-0.95175326,Na2AlO_group_63_000065,4.0,0.0
CrystalFormer-mp20,formula_Na2SrYb4TlIn4Ag3_group_8_000187_relaxed.cif,-0.00066002086,-0.0134632080270071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2SrYb4TlIn4Ag3_group_8_000187_relaxed.cif,-0.36597735,Na2SrYb4TlIn4Ag3_group_8_000187,5.2,2.315167380558045
CrystalFormer-mp20,formula_Na5CuO2_group_127_000069_relaxed.cif,-0.001148738,-7.1097615478478255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na5CuO2_group_127_000069_relaxed.cif,0.0018212348,Na5CuO2_group_127_000069,1.5,0.5
CrystalFormer-mp20,formula_Nd5GdAl11Zn2_group_25_000031_relaxed.cif,0.00032839924,-4.253395822523209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd5GdAl11Zn2_group_25_000031_relaxed.cif,0.27538183,Nd5GdAl11Zn2_group_25_000031,4.157894736842105,1.9805144970765032
CrystalFormer-mp20,formula_Na2NdGa7_group_119_000060_relaxed.cif,-0.0016322061,-2.641106314399166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2NdGa7_group_119_000060_relaxed.cif,-0.10312838,Na2NdGa7_group_119_000060,3.8,2.6758176320519302
CrystalFormer-mp20,formula_NaGeP4_group_97_000013_relaxed.cif,0.9976604,-2.506460034466428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaGeP4_group_97_000013_relaxed.cif,-0.028250173,NaGeP4_group_97_000013,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_Na9CaAsO13_group_8_000239_relaxed.cif,0.9964987,-11.25747021009428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na9CaAsO13_group_8_000239_relaxed.cif,-1.4878109,Na9CaAsO13_group_8_000239,2.625,1.6024070435857842
CrystalFormer-mp20,formula_Nd4Ho4Al5Ag_group_38_000248_relaxed.cif,0.0009141192,-2.45594947429338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd4Ho4Al5Ag_group_38_000248_relaxed.cif,-0.26086888,Nd4Ho4Al5Ag_group_38_000248,3.642857142857143,2.378689400763816
CrystalFormer-mp20,formula_Na2MoO8_group_82_000006_relaxed.cif,1.0008129,-1.021585216394865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2MoO8_group_82_000006_relaxed.cif,-1.0646819,Na2MoO8_group_82_000006,2.1818181818181817,2.16661368869327
CrystalFormer-mp20,formula_Na2Sr2CaLa2ScZnSbMoRuO9_group_7_000041_relaxed.cif,1.0000917,-0.0223805045860302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na2Sr2CaLa2ScZnSbMoRuO9_group_7_000041_relaxed.cif,-2.440706,Na2Sr2CaLa2ScZnSbMoRuO9_group_7_000041,2.619047619047619,1.2526615655205624
CrystalFormer-mp20,formula_Na(PO)2_group_15_000353_relaxed.cif,0.9976015,-2.507519428908102e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na(PO)2_group_15_000353_relaxed.cif,-1.3033681,Na(PO)2_group_15_000353,2.4,0.8
CrystalFormer-mp20,formula_MoSe9_group_156_000020_relaxed.cif,-0.002082616,-5.229066902063682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe9_group_156_000020_relaxed.cif,-0.2218251,MoSe9_group_156_000020,4.3,1.6155494421403511
CrystalFormer-mp20,formula_NbIn2GaTe3_group_31_000096_relaxed.cif,-0.0013740212,-0.765181048260022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NbIn2GaTe3_group_31_000096_relaxed.cif,-0.308608,NbIn2GaTe3_group_31_000096,4.571428571428571,2.1285234893930487
CrystalFormer-mp20,formula_Nd2GaNiO4_group_65_000118_relaxed.cif,0.99764526,-4.692254340213386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd2GaNiO4_group_65_000118_relaxed.cif,-2.26577,Nd2GaNiO4_group_65_000118,3.25,1.920286436967152
CrystalFormer-mp20,formula_Nd4FeB6(MoW)2_group_42_000023_relaxed.cif,-0.00085329637,-2.6796046070367883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd4FeB6(MoW)2_group_42_000023_relaxed.cif,-0.14255187,Nd4FeB6(MoW)2_group_42_000023,3.466666666666667,1.9275776393067947
CrystalFormer-mp20,formula_Na3Cu(OF)3_group_146_000031_relaxed.cif,0.999362,-29.020069082528448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3Cu(OF)3_group_146_000031_relaxed.cif,-1.6519603,Na3Cu(OF)3_group_146_000031,2.7,1.6155494421403511
CrystalFormer-mp20,formula_Na3F4_group_189_000264_relaxed.cif,0.9998865,-3.943188415624258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3F4_group_189_000264_relaxed.cif,-2.6564395,Na3F4_group_189_000264,2.5714285714285716,0.4948716593053935
CrystalFormer-mp20,formula_MoSe7S_group_156_000037_relaxed.cif,0.88966906,-5.455664842009166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoSe7S_group_156_000037_relaxed.cif,-0.053583458,MoSe7S_group_156_000037,3.3333333333333335,1.8856180831641267
CrystalFormer-mp20,formula_NaGeS2_group_114_000003_relaxed.cif,-0.0036855116,-7.207386926430247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaGeS2_group_114_000003_relaxed.cif,-0.37554485,NaGeS2_group_114_000003,5.5,0.5
CrystalFormer-mp20,formula_Na3Li2TiFe2(GeO2)2_group_2_000072_relaxed.cif,0.8758334,-1.5923254398256903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3Li2TiFe2(GeO2)2_group_2_000072_relaxed.cif,-1.3809086,Na3Li2TiFe2(GeO2)2_group_2_000072,2.4285714285714284,0.9035079029052512
CrystalFormer-mp20,formula_Mo_group_160_000010_relaxed.cif,-0.00033794343,-2.8241638366213087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Mo_group_160_000010_relaxed.cif,0.019345835,Mo_group_160_000010,10.285714285714286,0.6998542122237653
CrystalFormer-mp20,formula_Na3Ge_group_127_000025_relaxed.cif,-0.0017577484,-2.933972651412388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Na3Ge_group_127_000025_relaxed.cif,0.24417469,Na3Ge_group_127_000025,2.0,0.0
CrystalFormer-mp20,formula_NaS2_group_74_000085_relaxed.cif,-0.0013806224,-2.2063660729592893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaS2_group_74_000085_relaxed.cif,-0.9422784,NaS2_group_74_000085,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_NaCuOF4_group_127_000068_relaxed.cif,0.0007731989,-5.457594308973847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaCuOF4_group_127_000068_relaxed.cif,-0.6964079,NaCuOF4_group_127_000068,2.5714285714285716,2.441143927233581
CrystalFormer-mp20,formula_MoWN2Cl_group_186_000055_relaxed.cif,-2.37301e-06,-5.943396153470933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_MoWN2Cl_group_186_000055_relaxed.cif,-0.10936688,MoWN2Cl_group_186_000055,2.8,3.1240998703626617
CrystalFormer-mp20,formula_NaTaTiO4_group_119_000067_relaxed.cif,-0.004238926,-11.346502370838865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_NaTaTiO4_group_119_000067_relaxed.cif,-1.3539217,NaTaTiO4_group_119_000067,5.142857142857143,3.270149469217028
CrystalFormer-mp20,formula_Nd6Al2GaCu3Si5_group_38_000309_relaxed.cif,0.0006183535,-4.761361061332696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd6Al2GaCu3Si5_group_38_000309_relaxed.cif,-0.5374583,Nd6Al2GaCu3Si5_group_38_000309,3.4705882352941178,1.4190985978605668
CrystalFormer-mp20,formula_Nd23Gd2Al3Ga4Si3_group_44_000079_relaxed.cif,0.00023183972,-1.56597182686578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part0/formula_Nd23Gd2Al3Ga4Si3_group_44_000079_relaxed.cif,-0.33368188,Nd23Gd2Al3Ga4Si3_group_44_000079,3.2,2.252617525077374
CrystalFormer-mp20,formula_Sr2LiO4_group_147_000003_relaxed.cif,0.99881554,-2.8019745826306512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2LiO4_group_147_000003_relaxed.cif,-1.9480374,Sr2LiO4_group_147_000003,4.571428571428571,2.821202522590214
CrystalFormer-mp20,formula_SiMo3_group_148_000216_relaxed.cif,-0.00025983155,-1.8339215107995952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiMo3_group_148_000216_relaxed.cif,-0.21301863,SiMo3_group_148_000216,6.75,0.4330127018922193
CrystalFormer-mp20,formula_SmSeS_group_59_000057_relaxed.cif,0.0017454922,-2.503962993835388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmSeS_group_59_000057_relaxed.cif,-1.6193017,SmSeS_group_59_000057,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_SmGa4Cu3_group_204_000028_relaxed.cif,-0.00095357373,-1.7694992676406769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa4Cu3_group_204_000028_relaxed.cif,-0.07093473,SmGa4Cu3_group_204_000028,8.0,0.0
CrystalFormer-mp20,formula_SiO2_group_132_000005_relaxed.cif,2.4091452e-05,-6.702988309912139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiO2_group_132_000005_relaxed.cif,-1.8756247,SiO2_group_132_000005,1.3333333333333333,0.47140452079103173
CrystalFormer-mp20,formula_Sr2CdIn_group_225_001442_relaxed.cif,-0.0020745248,-9.274810661573057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CdIn_group_225_001442_relaxed.cif,-0.36397746,Sr2CdIn_group_225_001442,8.0,0.0
CrystalFormer-mp20,formula_SrCa2FePbO5_group_12_000396_relaxed.cif,0.99774146,-5.187000674943797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCa2FePbO5_group_12_000396_relaxed.cif,-2.2708843,SrCa2FePbO5_group_12_000396,2.5,0.806225774829855
CrystalFormer-mp20,formula_ScSe3_group_176_000001_relaxed.cif,-0.00066881254,-4.736017181229457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScSe3_group_176_000001_relaxed.cif,-0.7176622,ScSe3_group_176_000001,3.0,0.0
CrystalFormer-mp20,formula_SmGa8_group_139_000618_relaxed.cif,-8.460134e-05,-1.794361138689207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa8_group_139_000618_relaxed.cif,-0.2636514,SmGa8_group_139_000618,5.777777777777778,0.9162456945817024
CrystalFormer-mp20,formula_SmZnIn4CuAg_group_186_000127_relaxed.cif,-0.0011063665,-0.6717059421782186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZnIn4CuAg_group_186_000127_relaxed.cif,-0.20171581,SmZnIn4CuAg_group_186_000127,4.625,2.341874249399399
CrystalFormer-mp20,formula_ScMn_group_225_000035_relaxed.cif,-0.0029587932,-3.8176923867918497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScMn_group_225_000035_relaxed.cif,0.5596683,ScMn_group_225_000035,6.0,0.0
CrystalFormer-mp20,formula_SeN_group_4_000032_relaxed.cif,0.99952686,-1.5588483655942829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SeN_group_4_000032_relaxed.cif,0.7716117,SeN_group_4_000032,2.0,0.0
CrystalFormer-mp20,formula_Sm_group_166_000429_relaxed.cif,-0.00070699304,-2.43172312674319e-05,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm_group_166_000429_relaxed.cif,0.09819654,Sm_group_166_000429,6.0,0.0
CrystalFormer-mp20,formula_SmY2MgScIn3_group_8_000046_relaxed.cif,-0.00077234954,-0.0351840914433949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmY2MgScIn3_group_8_000046_relaxed.cif,-0.36491933,SmY2MgScIn3_group_8_000046,8.25,1.984313483298443
CrystalFormer-mp20,formula_SmGa2_group_136_000082_relaxed.cif,-0.0005913153,-2.2368396769238545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa2_group_136_000082_relaxed.cif,0.4011353,SmGa2_group_136_000082,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Ta2TiAl5_group_123_000096_relaxed.cif,-0.00027214363,-5.579107413298484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2TiAl5_group_123_000096_relaxed.cif,-0.056814343,Ta2TiAl5_group_123_000096,5.0,3.082207001484488
CrystalFormer-mp20,formula_SrCeNd5Sm2EuAl2Ga9Si4_group_44_000089_relaxed.cif,5.6169927e-05,-6.325800850608553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCeNd5Sm2EuAl2Ga9Si4_group_44_000089_relaxed.cif,-0.44230676,SrCeNd5Sm2EuAl2Ga9Si4_group_44_000089,3.28,1.7554486605993351
CrystalFormer-mp20,formula_Sm(ZnGa4)2_group_191_000239_relaxed.cif,-0.0008189976,-1.981923234205315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(ZnGa4)2_group_191_000239_relaxed.cif,-0.15043387,Sm(ZnGa4)2_group_191_000239,4.0,2.696799449852968
CrystalFormer-mp20,formula_Sn_group_227_000232_relaxed.cif,0.0007157028,-0.8750894934001991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sn_group_227_000232_relaxed.cif,0.04054925,Sn_group_227_000232,6.0,0.0
CrystalFormer-mp20,formula_Sr2Li2Mn13V2Cr2(CoO8)2_group_5_000162_relaxed.cif,1.0091194,-4.268690286299156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Li2Mn13V2Cr2(CoO8)2_group_5_000162_relaxed.cif,-1.6964556,Sr2Li2Mn13V2Cr2(CoO8)2_group_5_000162,2.948717948717949,1.0364811759696277
CrystalFormer-mp20,formula_SmAlGa_group_65_000112_relaxed.cif,-0.00042346492,-2.009820452128156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAlGa_group_65_000112_relaxed.cif,-0.46706423,SmAlGa_group_65_000112,5.0,2.160246899469287
CrystalFormer-mp20,formula_SmRu7O12_group_204_000050_relaxed.cif,-0.0027810112,-1.755083786831853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmRu7O12_group_204_000050_relaxed.cif,-1.6189384,SmRu7O12_group_204_000050,4.2,2.1354156504062622
CrystalFormer-mp20,formula_Si3Ir_group_113_000001_relaxed.cif,0.0014183335,-3.934689228610628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si3Ir_group_113_000001_relaxed.cif,0.018277198,Si3Ir_group_113_000001,3.5,2.598076211353316
CrystalFormer-mp20,formula_SrO3_group_194_000643_relaxed.cif,-0.0030888394,-17.055108073739312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrO3_group_194_000643_relaxed.cif,-0.6428731,SrO3_group_194_000643,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Sr2Bi2O9_group_8_000066_relaxed.cif,-0.0034649782,-1.0170506060232178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Bi2O9_group_8_000066_relaxed.cif,-1.6322477,Sr2Bi2O9_group_8_000066,2.1538461538461537,1.0262818510866412
CrystalFormer-mp20,formula_Sr2CoO6_group_123_000171_relaxed.cif,-0.000397183,-15.368892661209422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CoO6_group_123_000171_relaxed.cif,-0.98762023,Sr2CoO6_group_123_000171,3.3333333333333335,1.4907119849998598
CrystalFormer-mp20,formula_SmZn7Ge_group_186_000045_relaxed.cif,-0.00088615716,-1.386883615554794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn7Ge_group_186_000045_relaxed.cif,-0.24141133,SmZn7Ge_group_186_000045,5.333333333333333,2.1081851067789192
CrystalFormer-mp20,formula_SmGa2(Cu2Si5)2_group_65_000181_relaxed.cif,-0.00053837895,-3.8819732687597495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa2(Cu2Si5)2_group_65_000181_relaxed.cif,-0.047152534,SmGa2(Cu2Si5)2_group_65_000181,3.176470588235294,1.0973387121280958
CrystalFormer-mp20,formula_SmAl2Zn6Ag_group_107_000064_relaxed.cif,-0.000577122,-1.1408729248080856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl2Zn6Ag_group_107_000064_relaxed.cif,-0.2311711,SmAl2Zn6Ag_group_107_000064,6.4,4.317406628984581
CrystalFormer-mp20,formula_ScInCuRu_group_216_000186_relaxed.cif,-0.0008636564,-1.9977130326230504e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScInCuRu_group_216_000186_relaxed.cif,-0.32498902,ScInCuRu_group_216_000186,8.0,0.0
CrystalFormer-mp20,formula_Si(PdRh)3_group_174_000004_relaxed.cif,-0.0014713928,-1.1761292672107577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si(PdRh)3_group_174_000004_relaxed.cif,-0.29277766,Si(PdRh)3_group_174_000004,6.857142857142857,3.356382892705923
CrystalFormer-mp20,formula_Si3Ru_group_194_000001_relaxed.cif,0.0001283884,-2.13984311732132e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si3Ru_group_194_000001_relaxed.cif,-0.42282894,Si3Ru_group_194_000001,6.0,0.0
CrystalFormer-mp20,formula_SmMn3(FeO3)4_group_204_000006_relaxed.cif,0.99588835,1.2022309932588501e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmMn3(FeO3)4_group_204_000006_relaxed.cif,-2.1376858,SmMn3(FeO3)4_group_204_000006,4.2,2.1354156504062622
CrystalFormer-mp20,formula_Ta2Si_group_113_000009_relaxed.cif,0.00014218688,-4.721242600254184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2Si_group_113_000009_relaxed.cif,0.41751936,Ta2Si_group_113_000009,4.0,1.4142135623730951
CrystalFormer-mp20,formula_SmAl2O9_group_191_000083_relaxed.cif,0.99223876,-9.694757092475596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl2O9_group_191_000083_relaxed.cif,-1.2327774,SmAl2O9_group_191_000083,3.8333333333333335,1.5723301886761003
CrystalFormer-mp20,formula_SmZn2_group_107_000008_relaxed.cif,-0.00057144836,-2.7638431141334032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn2_group_107_000008_relaxed.cif,-0.28903154,SmZn2_group_107_000008,4.0,0.0
CrystalFormer-mp20,formula_SmS2_group_107_000034_relaxed.cif,0.99834013,-5.502214457652231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmS2_group_107_000034_relaxed.cif,-1.9748639,SmS2_group_107_000034,8.0,0.0
CrystalFormer-mp20,formula_SmIn5CuSn_group_186_000049_relaxed.cif,0.0003950894,-0.869503945934559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmIn5CuSn_group_186_000049_relaxed.cif,-0.27294183,SmIn5CuSn_group_186_000049,6.25,1.984313483298443
CrystalFormer-mp20,formula_Si6Ru7_group_229_000106_relaxed.cif,-0.0015773289,-3.985363014964287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si6Ru7_group_229_000106_relaxed.cif,-0.53248936,Si6Ru7_group_229_000106,4.615384615384615,0.6249260311258432
CrystalFormer-mp20,formula_SrLaPrW2O5_group_7_000001_relaxed.cif,0.0020563453,-0.374300809710648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrLaPrW2O5_group_7_000001_relaxed.cif,-1.9437526,SrLaPrW2O5_group_7_000001,3.2,1.1661903789690602
CrystalFormer-mp20,formula_SnTe2_group_69_000017_relaxed.cif,0.0006874427,-1.0976748416364912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SnTe2_group_69_000017_relaxed.cif,-0.0025856346,SnTe2_group_69_000017,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_Sr2CuSi2_group_72_000044_relaxed.cif,0.000107355416,-2.0128999141629857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CuSi2_group_72_000044_relaxed.cif,-0.3770029,Sr2CuSi2_group_72_000044,4.4,1.9595917942265426
CrystalFormer-mp20,formula_SmAl2Zn_group_136_000094_relaxed.cif,-0.0006002486,-2.7974204050182068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl2Zn_group_136_000094_relaxed.cif,-0.3667549,SmAl2Zn_group_136_000094,6.5,2.0615528128088303
CrystalFormer-mp20,formula_SrCuO5_group_129_000174_relaxed.cif,0.995502,-4.574105239329236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCuO5_group_129_000174_relaxed.cif,-0.8277937,SrCuO5_group_129_000174,2.2857142857142856,2.373321103690878
CrystalFormer-mp20,formula_SmInAgHgBi2_group_186_000084_relaxed.cif,-0.0006906837,-1.0797746924395732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmInAgHgBi2_group_186_000084_relaxed.cif,-0.19353215,SmInAgHgBi2_group_186_000084,6.333333333333333,3.4960294939005054
CrystalFormer-mp20,formula_ScIn3_group_36_000067_relaxed.cif,-0.00024354085,-0.623711553016154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScIn3_group_36_000067_relaxed.cif,-0.24719514,ScIn3_group_36_000067,8.5,1.5
CrystalFormer-mp20,formula_Sm2Th3Cu_group_193_000024_relaxed.cif,0.0010275841,-1.4478881909697177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2Th3Cu_group_193_000024_relaxed.cif,0.11137253,Sm2Th3Cu_group_193_000024,12.0,0.0
CrystalFormer-mp20,formula_Ta2Re2SiP2_group_46_000027_relaxed.cif,-0.00015439466,-1.0425287746553056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2Re2SiP2_group_46_000027_relaxed.cif,-0.4080019,Ta2Re2SiP2_group_46_000027,3.7142857142857144,2.249716535431946
CrystalFormer-mp20,formula_Sm(GaCu)2_group_107_000103_relaxed.cif,-0.0008611493,-2.631818183908564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(GaCu)2_group_107_000103_relaxed.cif,-0.29945838,Sm(GaCu)2_group_107_000103,5.6,1.2
CrystalFormer-mp20,formula_SmAl4_group_86_000004_relaxed.cif,0.00056739897,-4.595831826206023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl4_group_86_000004_relaxed.cif,-0.052059382,SmAl4_group_86_000004,4.8,0.39999999999999997
CrystalFormer-mp20,formula_Ta(SeS2)2_group_164_000138_relaxed.cif,0.0036026463,-12.711168234023557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta(SeS2)2_group_164_000138_relaxed.cif,-0.749161,Ta(SeS2)2_group_164_000138,3.4285714285714284,1.049781318335648
CrystalFormer-mp20,formula_SmGa7_group_191_000009_relaxed.cif,-5.8203936e-05,-2.239481338967656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa7_group_191_000009_relaxed.cif,-0.28542286,SmGa7_group_191_000009,6.5,2.5
CrystalFormer-mp20,formula_SmS_group_36_000102_relaxed.cif,0.9980639,-0.1376963996163535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmS_group_36_000102_relaxed.cif,-2.0962934,SmS_group_36_000102,4.0,0.0
CrystalFormer-mp20,formula_SnSe_group_4_000058_relaxed.cif,0.0025421456,-0.1620051652868667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SnSe_group_4_000058_relaxed.cif,-0.13897863,SnSe_group_4_000058,2.0,0.0
CrystalFormer-mp20,formula_Sm2InNi2_group_65_000036_relaxed.cif,-0.0005806498,-1.4292406078658293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2InNi2_group_65_000036_relaxed.cif,-0.366875,Sm2InNi2_group_65_000036,6.4,1.4966629547095764
CrystalFormer-mp20,formula_SrIO4_group_13_000046_relaxed.cif,0.99515593,-1.0353298643873552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrIO4_group_13_000046_relaxed.cif,-1.0059588,SrIO4_group_13_000046,2.3333333333333335,2.5603819159562025
CrystalFormer-mp20,formula_SiMo_group_72_000074_relaxed.cif,0.000594452,-2.952665641935562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiMo_group_72_000074_relaxed.cif,-0.43596095,SiMo_group_72_000074,9.0,0.0
CrystalFormer-mp20,formula_SmCu3Ge4_group_204_000054_relaxed.cif,0.00085917115,-1.856334649140684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmCu3Ge4_group_204_000054_relaxed.cif,0.036531106,SmCu3Ge4_group_204_000054,8.0,0.0
CrystalFormer-mp20,formula_SmAl3_group_191_000097_relaxed.cif,-0.00040775537,-3.0875180452825783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl3_group_191_000097_relaxed.cif,-0.3487628,SmAl3_group_191_000097,3.5,2.598076211353316
CrystalFormer-mp20,formula_Sm2In3_group_193_000030_relaxed.cif,0.0007021837,-2.05268284253734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2In3_group_193_000030_relaxed.cif,-0.3916278,Sm2In3_group_193_000030,4.4,2.939387691339814
CrystalFormer-mp20,formula_Si3W_group_162_000021_relaxed.cif,0.0018408112,-1.808350812708317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si3W_group_162_000021_relaxed.cif,0.3284512,Si3W_group_162_000021,5.75,4.763139720814412
CrystalFormer-mp20,formula_Sn3W2_group_193_000127_relaxed.cif,0.00061069056,-0.5730726518227791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sn3W2_group_193_000127_relaxed.cif,0.19672444,Sn3W2_group_193_000127,3.2,0.9797958971132713
CrystalFormer-mp20,formula_SmZn4Ga6O_group_191_000084_relaxed.cif,-0.0009406805,-7.449775302615956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn4Ga6O_group_191_000084_relaxed.cif,-0.16051911,SmZn4Ga6O_group_191_000084,5.333333333333333,3.7267799624996494
CrystalFormer-mp20,formula_Sm(FeO3)4_group_204_000053_relaxed.cif,-0.0027556494,-4.029544313428767e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(FeO3)4_group_204_000053_relaxed.cif,-1.4273411,Sm(FeO3)4_group_204_000053,3.5294117647058822,2.703323598370837
CrystalFormer-mp20,formula_Sm4Ho2Lu2AlFe4Si5Ni2_group_65_000092_relaxed.cif,-0.00029378757,-6.677173664219559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm4Ho2Lu2AlFe4Si5Ni2_group_65_000092_relaxed.cif,0.1612772,Sm4Ho2Lu2AlFe4Si5Ni2_group_65_000092,3.9,1.7
CrystalFormer-mp20,formula_SnS3_group_148_000144_relaxed.cif,0.0021812394,-4.3960813832190295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SnS3_group_148_000144_relaxed.cif,-0.57593,SnS3_group_148_000144,2.25,0.4330127018922193
CrystalFormer-mp20,formula_SmFe7O12_group_204_000000_relaxed.cif,0.0010188632,-3.4337068789745784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmFe7O12_group_204_000000_relaxed.cif,-1.9649596,SmFe7O12_group_204_000000,4.2,2.1354156504062622
CrystalFormer-mp20,formula_SrO4_group_88_000004_relaxed.cif,-0.0011678301,-1.4172660960823749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrO4_group_88_000004_relaxed.cif,-1.498063,SrO4_group_88_000004,2.4,2.8000000000000003
CrystalFormer-mp20,formula_SiCl4_group_137_000011_relaxed.cif,1.0003221,-0.4662238689865471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiCl4_group_137_000011_relaxed.cif,-1.6957945,SiCl4_group_137_000011,1.6,1.2
CrystalFormer-mp20,formula_Sm4MgIn5Cu_group_25_000006_relaxed.cif,-0.00061893463,-2.493293659669288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm4MgIn5Cu_group_25_000006_relaxed.cif,-0.3561297,Sm4MgIn5Cu_group_25_000006,5.2727272727272725,2.956991994052835
CrystalFormer-mp20,formula_Sm(Ga2Ni)2_group_65_000107_relaxed.cif,-0.001351174,-1.94325072634769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(Ga2Ni)2_group_65_000107_relaxed.cif,-0.51221,Sm(Ga2Ni)2_group_65_000107,4.857142857142857,1.2453996981544784
CrystalFormer-mp20,formula_Sn2As_group_140_000161_relaxed.cif,0.0003574714,-1.070037015453355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sn2As_group_140_000161_relaxed.cif,0.16550988,Sn2As_group_140_000161,8.666666666666666,0.4714045207910317
CrystalFormer-mp20,formula_SrMgZnS4_group_36_000072_relaxed.cif,0.99900556,-0.1050531421245858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrMgZnS4_group_36_000072_relaxed.cif,-1.4972796,SrMgZnS4_group_36_000072,3.142857142857143,1.9587584572574412
CrystalFormer-mp20,formula_ScCr2In_group_71_000297_relaxed.cif,3.671646e-05,-4.728013344073401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScCr2In_group_71_000297_relaxed.cif,0.15522972,ScCr2In_group_71_000297,3.0,1.0
CrystalFormer-mp20,formula_Sr3TiCuSi4_group_215_000011_relaxed.cif,0.00041790307,-3.8235218928114136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr3TiCuSi4_group_215_000011_relaxed.cif,0.3565322,Sr3TiCuSi4_group_215_000011,4.0,3.0550504633038935
CrystalFormer-mp20,formula_SrGe2Au_group_129_000245_relaxed.cif,0.0007829517,-0.616958834850147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrGe2Au_group_129_000245_relaxed.cif,-0.45753285,SrGe2Au_group_129_000245,2.75,1.7853571071357126
CrystalFormer-mp20,formula_SiO3_group_148_000239_relaxed.cif,-0.0017295927,-2.959623459732476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiO3_group_148_000239_relaxed.cif,-1.4139622,SiO3_group_148_000239,1.5,0.8660254037844386
CrystalFormer-mp20,formula_Ta2NbAlRu4_group_127_000161_relaxed.cif,0.001430694,-5.176707955401937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2NbAlRu4_group_127_000161_relaxed.cif,0.5342053,Ta2NbAlRu4_group_127_000161,3.5,1.5
CrystalFormer-mp20,formula_Sr3Ca3PrNd4Mn4Fe2O13_group_6_000035_relaxed.cif,0.99897957,-3.3487766718016854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr3Ca3PrNd4Mn4Fe2O13_group_6_000035_relaxed.cif,-2.4262695,Sr3Ca3PrNd4Mn4Fe2O13_group_6_000035,2.7666666666666666,1.2565384549980512
CrystalFormer-mp20,formula_SrAl_group_221_000188_relaxed.cif,-0.00095247105,-2.9119294695984932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrAl_group_221_000188_relaxed.cif,0.13567221,SrAl_group_221_000188,8.0,0.0
CrystalFormer-mp20,formula_SrCu3O_group_129_000281_relaxed.cif,0.0011060014,-3.8293883574909215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCu3O_group_129_000281_relaxed.cif,-0.8003671,SrCu3O_group_129_000281,6.0,1.6733200530681511
CrystalFormer-mp20,formula_SrS2O3_group_150_000005_relaxed.cif,0.0007860027,-3.767518786843792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrS2O3_group_150_000005_relaxed.cif,-1.6239055,SrS2O3_group_150_000005,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_Sm2InFe2_group_65_000056_relaxed.cif,-0.00061108917,-1.1797208707817484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2InFe2_group_65_000056_relaxed.cif,0.019049272,Sm2InFe2_group_65_000056,6.4,1.4966629547095764
CrystalFormer-mp20,formula_SmAl6Zn5_group_191_000214_relaxed.cif,8.024275e-05,-2.3364781929902776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl6Zn5_group_191_000214_relaxed.cif,-0.1804063,SmAl6Zn5_group_191_000214,7.0,1.0
CrystalFormer-mp20,formula_Sr2YbEuU2Ag2S4Cl6O5_group_6_000076_relaxed.cif,0.9991654,-1.8260195214277664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2YbEuU2Ag2S4Cl6O5_group_6_000076_relaxed.cif,-2.42437,Sr2YbEuU2Ag2S4Cl6O5_group_6_000076,1.565217391304348,0.6478114967717974
CrystalFormer-mp20,formula_Si2Pt_group_140_000080_relaxed.cif,-0.0002771914,-1.048744561535271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2Pt_group_140_000080_relaxed.cif,-0.35783163,Si2Pt_group_140_000080,4.0,4.242640687119285
CrystalFormer-mp20,formula_SrLa4Ce3Nd4Al10In(Ga3Si)2_group_44_000160_relaxed.cif,0.00057745725,-1.6065671013370886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrLa4Ce3Nd4Al10In(Ga3Si)2_group_44_000160_relaxed.cif,-0.5087894,SrLa4Ce3Nd4Al10In(Ga3Si)2_group_44_000160,4.129032258064516,2.0905615156154393
CrystalFormer-mp20,formula_Sm3UGa2CuSi_group_115_000017_relaxed.cif,-4.4628978e-05,-2.9988599741106827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm3UGa2CuSi_group_115_000017_relaxed.cif,-0.31341523,Sm3UGa2CuSi_group_115_000017,7.0,3.3166247903554
CrystalFormer-mp20,formula_SrS3_group_176_000003_relaxed.cif,1.0008241,-10.86262236037668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrS3_group_176_000003_relaxed.cif,-1.2800626,SrS3_group_176_000003,4.5,4.330127018922194
CrystalFormer-mp20,formula_Sr6SmTa4Fe4S2O21_group_6_000103_relaxed.cif,0.9995984,-0.5843816907583387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr6SmTa4Fe4S2O21_group_6_000103_relaxed.cif,-2.455806,Sr6SmTa4Fe4S2O21_group_6_000103,2.3157894736842106,1.2587642887475157
CrystalFormer-mp20,formula_Si3Mo2_group_157_000001_relaxed.cif,-8.8483095e-05,-4.390069445234478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si3Mo2_group_157_000001_relaxed.cif,-0.34152,Si3Mo2_group_157_000001,6.0,0.0
CrystalFormer-mp20,formula_SrHfZr7N3_group_2_000193_relaxed.cif,-0.0011753514,-1.192936803435251e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrHfZr7N3_group_2_000193_relaxed.cif,-0.8966608,SrHfZr7N3_group_2_000193,2.0833333333333335,1.2555432644432802
CrystalFormer-mp20,formula_Sr6ThTa2Ti2Cr2O17_group_6_000019_relaxed.cif,0.99860597,-1.1113869418161026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr6ThTa2Ti2Cr2O17_group_6_000019_relaxed.cif,-3.0271897,Sr6ThTa2Ti2Cr2O17_group_6_000019,2.2666666666666666,1.2631530214330944
CrystalFormer-mp20,formula_SmGa4_group_71_000130_relaxed.cif,-0.00032354146,-1.099257338426532e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa4_group_71_000130_relaxed.cif,-0.49331796,SmGa4_group_71_000130,5.6,3.2
CrystalFormer-mp20,formula_Sr2FeO2_group_55_000011_relaxed.cif,0.0013889745,-1.5601288353312392e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2FeO2_group_55_000011_relaxed.cif,-2.2137012,Sr2FeO2_group_55_000011,2.4,1.3564659966250538
CrystalFormer-mp20,formula_SmSe2_group_59_000043_relaxed.cif,-0.00075943395,-1.1691651522047667e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmSe2_group_59_000043_relaxed.cif,-1.4343933,SmSe2_group_59_000043,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Sm(AlSb3)4_group_204_000022_relaxed.cif,0.0023589544,-1.377404479552217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(AlSb3)4_group_204_000022_relaxed.cif,-0.16265088,Sm(AlSb3)4_group_204_000022,4.235294117647059,2.3143900674007063
CrystalFormer-mp20,formula_SmGa_group_65_000125_relaxed.cif,-0.0007760003,-1.4634675453634147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa_group_65_000125_relaxed.cif,-0.3823129,SmGa_group_65_000125,8.0,0.0
CrystalFormer-mp20,formula_SmI4_group_139_000289_relaxed.cif,1.0015281,-0.9664921436776236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmI4_group_139_000289_relaxed.cif,-1.3343583,SmI4_group_139_000289,3.2,2.4
CrystalFormer-mp20,formula_Sr2CuSbTe4_group_97_000022_relaxed.cif,0.0020303428,-3.9459717686256486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CuSbTe4_group_97_000022_relaxed.cif,-0.7502177,Sr2CuSbTe4_group_97_000022,8.0,0.0
CrystalFormer-mp20,formula_Si2Mo_group_139_000669_relaxed.cif,-0.00046151504,-0.0089014234497354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2Mo_group_139_000669_relaxed.cif,-0.30879825,Si2Mo_group_139_000669,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Ta2V4Ga_group_127_000079_relaxed.cif,-0.00015116856,-1.897388450985693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2V4Ga_group_127_000079_relaxed.cif,0.31368414,Ta2V4Ga_group_127_000079,6.857142857142857,0.9897433186107871
CrystalFormer-mp20,formula_Sr2LiTl_group_225_001762_relaxed.cif,-0.0024205,-1.3610222828459504e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2LiTl_group_225_001762_relaxed.cif,-0.2182965,Sr2LiTl_group_225_001762,8.0,0.0
CrystalFormer-mp20,formula_SmAl3(FeO3)4_group_204_000008_relaxed.cif,0.047787614,-3.128554657897781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl3(FeO3)4_group_204_000008_relaxed.cif,-2.5865667,SmAl3(FeO3)4_group_204_000008,4.2,2.1354156504062622
CrystalFormer-mp20,formula_SmMn4(FeO4)3_group_204_000032_relaxed.cif,0.00086164847,-5.191178419615712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmMn4(FeO4)3_group_204_000032_relaxed.cif,-2.1287355,SmMn4(FeO4)3_group_204_000032,4.2,2.1354156504062622
CrystalFormer-mp20,formula_Si2W5_group_140_000178_relaxed.cif,0.0038507096,-2.731979874121924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2W5_group_140_000178_relaxed.cif,0.32631817,Si2W5_group_140_000178,6.285714285714286,1.0301575072754257
CrystalFormer-mp20,formula_SiPt3_group_176_000007_relaxed.cif,-3.4756958e-06,-2.021907418727425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiPt3_group_176_000007_relaxed.cif,-0.46171382,SiPt3_group_176_000007,1.5,0.8660254037844386
CrystalFormer-mp20,formula_SmNiO2_group_2_000110_relaxed.cif,0.99356794,-9.171201332727757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmNiO2_group_2_000110_relaxed.cif,-2.4832413,SmNiO2_group_2_000110,3.0,1.0
CrystalFormer-mp20,formula_Sr2InCuO6_group_46_000024_relaxed.cif,1.0004185,-11.465922593088246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2InCuO6_group_46_000024_relaxed.cif,-1.6839002,Sr2InCuO6_group_46_000024,2.6,1.2
CrystalFormer-mp20,formula_Sr3Sb5_group_87_000031_relaxed.cif,0.0005048774,-3.5656451369996414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr3Sb5_group_87_000031_relaxed.cif,-0.7779249,Sr3Sb5_group_87_000031,4.75,3.307189138830738
CrystalFormer-mp20,formula_SmZn5_group_107_000017_relaxed.cif,-0.0013605058,-1.8137034180182248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn5_group_107_000017_relaxed.cif,-0.2723935,SmZn5_group_107_000017,6.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_SrCa2Ce2Nd2EuCr2S2O25_group_6_000080_relaxed.cif,0.0025871396,-1.6254377638611053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCa2Ce2Nd2EuCr2S2O25_group_6_000080_relaxed.cif,-2.2404985,SrCa2Ce2Nd2EuCr2S2O25_group_6_000080,1.7297297297297298,1.0564767721995711
CrystalFormer-mp20,formula_Ta2FeSi2_group_162_000001_relaxed.cif,0.00064308196,-0.7709015228204278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2FeSi2_group_162_000001_relaxed.cif,-0.5465038,Ta2FeSi2_group_162_000001,5.2,2.7129319932501077
CrystalFormer-mp20,formula_SrCe2Nd2EuS2O29_group_6_000106_relaxed.cif,-0.00021386892,-2.9685328159921465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCe2Nd2EuS2O29_group_6_000106_relaxed.cif,-1.7400267,SrCe2Nd2EuS2O29_group_6_000106,1.6216216216216217,1.6166590733771005
CrystalFormer-mp20,formula_SrW2O7_group_139_000387_relaxed.cif,-0.0010512844,-8.965617125878632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrW2O7_group_139_000387_relaxed.cif,-1.83517,SrW2O7_group_139_000387,4.4,2.9393876913398134
CrystalFormer-mp20,formula_Sr2SmRhO6_group_225_001770_relaxed.cif,1.5042722e-05,-4.817872726104778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2SmRhO6_group_225_001770_relaxed.cif,-2.5966098,Sr2SmRhO6_group_225_001770,4.2,4.354308211415448
CrystalFormer-mp20,formula_ScIn5_group_127_000041_relaxed.cif,-0.00027744472,-0.5299488784388575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScIn5_group_127_000041_relaxed.cif,-0.27558348,ScIn5_group_127_000041,8.0,1.4142135623730951
CrystalFormer-mp20,formula_Sr2RuO6_group_87_000001_relaxed.cif,-0.00027613342,-0.8046465476716218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2RuO6_group_87_000001_relaxed.cif,-2.232395,Sr2RuO6_group_87_000001,3.111111111111111,3.034777840832814
CrystalFormer-mp20,formula_SiAgCl2_group_122_000065_relaxed.cif,0.99923885,-8.405908014547679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiAgCl2_group_122_000065_relaxed.cif,-0.75092816,SiAgCl2_group_122_000065,4.0,0.0
CrystalFormer-mp20,formula_SmGa11_group_191_000100_relaxed.cif,-0.00028467178,-1.980863672973781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa11_group_191_000100_relaxed.cif,-0.121674776,SmGa11_group_191_000100,5.5,2.179449471770337
CrystalFormer-mp20,formula_SmGdDy2(Al3Cu)2_group_38_000006_relaxed.cif,-7.511303e-05,-5.912259983023875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGdDy2(Al3Cu)2_group_38_000006_relaxed.cif,-0.37932515,SmGdDy2(Al3Cu)2_group_38_000006,5.5,2.753785273643051
CrystalFormer-mp20,formula_SmCuSi2_group_65_000114_relaxed.cif,0.000183817,-1.269394439467748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmCuSi2_group_65_000114_relaxed.cif,-0.52758914,SmCuSi2_group_65_000114,4.0,0.0
CrystalFormer-mp20,formula_SmFe4Cu3_group_204_000051_relaxed.cif,-3.9093196e-05,-3.1116155982331386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmFe4Cu3_group_204_000051_relaxed.cif,0.29421705,SmFe4Cu3_group_204_000051,8.0,0.0
CrystalFormer-mp20,formula_Sm2Th2Si4GePt_group_72_000057_relaxed.cif,0.00013106316,-2.637159691892132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2Th2Si4GePt_group_72_000057_relaxed.cif,-0.842605,Sm2Th2Si4GePt_group_72_000057,5.0,1.4142135623730951
CrystalFormer-mp20,formula_SmCd2Ag2Sn_group_186_000085_relaxed.cif,0.00045596808,-1.4973091995651049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmCd2Ag2Sn_group_186_000085_relaxed.cif,-0.13411468,SmCd2Ag2Sn_group_186_000085,6.333333333333333,2.68741924943285
CrystalFormer-mp20,formula_ScP2_group_132_000004_relaxed.cif,-0.0013872609,-4.867211450580974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScP2_group_132_000004_relaxed.cif,-0.46968588,ScP2_group_132_000004,2.0,1.4142135623730951
CrystalFormer-mp20,formula_SmIn2_group_227_000173_relaxed.cif,0.00069473684,-8.273567128839602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmIn2_group_227_000173_relaxed.cif,-0.36653966,SmIn2_group_227_000173,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_Sm2In5_group_123_000268_relaxed.cif,0.00072705746,-2.1612980367333035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2In5_group_123_000268_relaxed.cif,-0.11096589,Sm2In5_group_123_000268,3.4285714285714284,1.6781914463529615
CrystalFormer-mp20,formula_Sm2YS6_group_8_000232_relaxed.cif,0.9991708,-0.4738245479757081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2YS6_group_8_000232_relaxed.cif,-2.036483,Sm2YS6_group_8_000232,5.333333333333333,1.3333333333333333
CrystalFormer-mp20,formula_SmAl3Ag7Sn2Pb_group_187_000170_relaxed.cif,0.00051067397,-1.1545217073692065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl3Ag7Sn2Pb_group_187_000170_relaxed.cif,-0.111252934,SmAl3Ag7Sn2Pb_group_187_000170,6.285714285714286,2.152359881902766
CrystalFormer-mp20,formula_SiMo2_group_72_000036_relaxed.cif,0.0014894232,1.022881123944875e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiMo2_group_72_000036_relaxed.cif,-0.35171318,SiMo2_group_72_000036,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Si2TcOs3Ru_group_46_000037_relaxed.cif,-0.00087992474,-9.522650612842101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2TcOs3Ru_group_46_000037_relaxed.cif,-0.2769742,Si2TcOs3Ru_group_46_000037,5.142857142857143,2.166535841157586
CrystalFormer-mp20,formula_SmO12_group_160_000135_relaxed.cif,0.9558455,-2.2925875772440065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmO12_group_160_000135_relaxed.cif,-0.7684655,SmO12_group_160_000135,2.076923076923077,2.0554444947519057
CrystalFormer-mp20,formula_SmDy2Y3(GaCu2)5_group_38_000114_relaxed.cif,-0.0004929602,-2.078161187087829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmDy2Y3(GaCu2)5_group_38_000114_relaxed.cif,-0.37522292,SmDy2Y3(GaCu2)5_group_38_000114,5.761904761904762,2.598621647550906
CrystalFormer-mp20,formula_SnPt_group_190_000000_relaxed.cif,0.0007731803,-0.7193040152854396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SnPt_group_190_000000_relaxed.cif,-0.37726146,SnPt_group_190_000000,4.333333333333333,0.7453559924999298
CrystalFormer-mp20,formula_SmSb2Se_group_4_000055_relaxed.cif,-0.0015516244,-0.0487863169399799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmSb2Se_group_4_000055_relaxed.cif,-1.1161629,SmSb2Se_group_4_000055,4.0,0.0
CrystalFormer-mp20,formula_Sr5Mg4Ga4(SiGe2)2_group_71_000299_relaxed.cif,-0.0008733347,-1.4158457599562235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr5Mg4Ga4(SiGe2)2_group_71_000299_relaxed.cif,-0.3776219,Sr5Mg4Ga4(SiGe2)2_group_71_000299,3.8947368421052633,1.65098812014296
CrystalFormer-mp20,formula_Sm(CuS2)3_group_160_000117_relaxed.cif,-0.0028342009,-0.2877702026727341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(CuS2)3_group_160_000117_relaxed.cif,-0.8619387,Sm(CuS2)3_group_160_000117,3.6,1.42828568570857
CrystalFormer-mp20,formula_SiRu2_group_72_000025_relaxed.cif,-0.0009581335,-1.9953268851577813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiRu2_group_72_000025_relaxed.cif,-0.28466344,SiRu2_group_72_000025,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Sr5O2_group_71_000221_relaxed.cif,-0.0018202253,-0.0639645171984631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr5O2_group_71_000221_relaxed.cif,-1.7450776,Sr5O2_group_71_000221,4.0,2.6186146828319083
CrystalFormer-mp20,formula_Si2Ni_group_194_000478_relaxed.cif,-0.00025498867,-3.136416038653722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2Ni_group_194_000478_relaxed.cif,-0.09680971,Si2Ni_group_194_000478,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_Sm4Ga12Rh_group_229_000098_relaxed.cif,-0.00045469776,-9.522317364767097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm4Ga12Rh_group_229_000098_relaxed.cif,-0.6093664,Sm4Ga12Rh_group_229_000098,7.764705882352941,5.185153146126827
CrystalFormer-mp20,formula_SmAl8Zn3_group_191_000162_relaxed.cif,0.0013751425,-2.097611633038337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl8Zn3_group_191_000162_relaxed.cif,-0.16339959,SmAl8Zn3_group_191_000162,7.0,1.0
CrystalFormer-mp20,formula_SiS3_group_148_000039_relaxed.cif,1.0012866,-2.7544766304023027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiS3_group_148_000039_relaxed.cif,-0.6911875,SiS3_group_148_000039,1.5,0.8660254037844386
CrystalFormer-mp20,formula_SmFe4_group_204_000047_relaxed.cif,-0.00052171946,-4.924999688660588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmFe4_group_204_000047_relaxed.cif,1.2601485,SmFe4_group_204_000047,3.2,2.4
CrystalFormer-mp20,formula_Sm3CuSi_group_40_000011_relaxed.cif,0.00026952475,-0.3735250251634575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm3CuSi_group_40_000011_relaxed.cif,-0.3976246,Sm3CuSi_group_40_000011,2.8,1.4696938456699071
CrystalFormer-mp20,formula_SmGa9_group_191_000004_relaxed.cif,9.46708e-05,-2.2417744869731004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa9_group_191_000004_relaxed.cif,-0.06826215,SmGa9_group_191_000004,5.8,3.4
CrystalFormer-mp20,formula_Sr2Pr2Nd4Tm(CuO5)4_group_6_000028_relaxed.cif,0.0010504685,-1.571982592515626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Pr2Nd4Tm(CuO5)4_group_6_000028_relaxed.cif,-2.3286164,Sr2Pr2Nd4Tm(CuO5)4_group_6_000028,2.0,1.2060453783110545
CrystalFormer-mp20,formula_SmGaS2_group_122_000035_relaxed.cif,0.99792767,-0.3154401557754148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGaS2_group_122_000035_relaxed.cif,-1.2818474,SmGaS2_group_122_000035,3.0,1.0
CrystalFormer-mp20,formula_SiP_group_12_000774_relaxed.cif,0.001330033,-2.603512085485091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiP_group_12_000774_relaxed.cif,0.021501094,SiP_group_12_000774,3.0,0.0
CrystalFormer-mp20,formula_Sr2CaCuO3_group_127_000007_relaxed.cif,-0.00041312724,-6.272636610812435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CaCuO3_group_127_000007_relaxed.cif,-2.033036,Sr2CaCuO3_group_127_000007,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_ScTi2MnGe2Sb3_group_46_000036_relaxed.cif,-0.0006607026,-0.7370753634836839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScTi2MnGe2Sb3_group_46_000036_relaxed.cif,-0.5211988,ScTi2MnGe2Sb3_group_46_000036,3.3333333333333335,1.8257418583505536
CrystalFormer-mp20,formula_Sr4Ca4ScTa2Mn2Cr2O19_group_6_000100_relaxed.cif,0.9981277,-1.2303594640664195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr4Ca4ScTa2Mn2Cr2O19_group_6_000100_relaxed.cif,-2.954085,Sr4Ca4ScTa2Mn2Cr2O19_group_6_000100,2.8823529411764706,1.3007849639703517
CrystalFormer-mp20,formula_SmZn5Ga4_group_191_000154_relaxed.cif,-0.0007500686,-2.400150119631651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn5Ga4_group_191_000154_relaxed.cif,-0.05353412,SmZn5Ga4_group_191_000154,5.6,1.4966629547095764
CrystalFormer-mp20,formula_Sr2La2Nd2Cr4Ga2Cu(SO11)2_group_6_000018_relaxed.cif,0.0014350712,-2.494923060962849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2La2Nd2Cr4Ga2Cu(SO11)2_group_6_000018_relaxed.cif,-1.39443,Sr2La2Nd2Cr4Ga2Cu(SO11)2_group_6_000018,2.0,1.8158461656476568
CrystalFormer-mp20,formula_ScUSi5_group_119_000063_relaxed.cif,-0.0007366985,-6.246850487221977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScUSi5_group_119_000063_relaxed.cif,0.20319402,ScUSi5_group_119_000063,2.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_Ta2CrSiBAsS_group_147_000023_relaxed.cif,-0.00028230622,-2.661753468254932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2CrSiBAsS_group_147_000023_relaxed.cif,-0.28084,Ta2CrSiBAsS_group_147_000023,3.2857142857142856,1.3850513878332367
CrystalFormer-mp20,formula_SmGa4(CuO4)3_group_204_000003_relaxed.cif,0.9986025,-2.5476781829260533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa4(CuO4)3_group_204_000003_relaxed.cif,-1.9924811,SmGa4(CuO4)3_group_204_000003,4.2,2.1354156504062622
CrystalFormer-mp20,formula_SeN2_group_4_000048_relaxed.cif,1.0011518,-0.7684256173192844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SeN2_group_4_000048_relaxed.cif,-0.15175728,SeN2_group_4_000048,1.0,0.0
CrystalFormer-mp20,formula_SmVCd2HgO2_group_36_000134_relaxed.cif,-0.0019154437,-0.636749957486931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmVCd2HgO2_group_36_000134_relaxed.cif,-1.3218927,SmVCd2HgO2_group_36_000134,2.142857142857143,1.2453996981544784
CrystalFormer-mp20,formula_SrCuNi4O3_group_129_000069_relaxed.cif,0.0012855232,-10.675095780092748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCuNi4O3_group_129_000069_relaxed.cif,-0.7572758,SrCuNi4O3_group_129_000069,3.2222222222222223,2.298684540619689
CrystalFormer-mp20,formula_Si4BMo2_group_97_000021_relaxed.cif,0.0010220073,-7.210291587940265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si4BMo2_group_97_000021_relaxed.cif,0.2080754,Si4BMo2_group_97_000021,3.4285714285714284,0.9035079029052513
CrystalFormer-mp20,formula_SrHf2VN10OF_group_2_000398_relaxed.cif,0.99764514,-4.265346009171508e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrHf2VN10OF_group_2_000398_relaxed.cif,-0.8512759,SrHf2VN10OF_group_2_000398,2.1875,1.775484088917724
CrystalFormer-mp20,formula_Sm(In3Cu)2_group_186_000039_relaxed.cif,-0.0007809028,-0.1781832182467706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(In3Cu)2_group_186_000039_relaxed.cif,-0.22550079,Sm(In3Cu)2_group_186_000039,3.7777777777777777,2.657391276244755
CrystalFormer-mp20,formula_Sr6Mn2Cu(WO11)2_group_6_000090_relaxed.cif,0.99846756,-1.7422148350353612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr6Mn2Cu(WO11)2_group_6_000090_relaxed.cif,-1.8386292,Sr6Mn2Cu(WO11)2_group_6_000090,2.3333333333333335,1.8367736315989986
CrystalFormer-mp20,formula_Ta2TcOs_group_225_000248_relaxed.cif,0.0007364899,-7.210809654122216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2TcOs_group_225_000248_relaxed.cif,-0.45477155,Ta2TcOs_group_225_000248,8.0,0.0
CrystalFormer-mp20,formula_SrScWO12_group_82_000098_relaxed.cif,0.99842346,-0.3996563175173097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrScWO12_group_82_000098_relaxed.cif,-1.6415842,SrScWO12_group_82_000098,1.8666666666666667,1.9275776393067947
CrystalFormer-mp20,formula_SrLaTiAlFeO5_group_44_000042_relaxed.cif,0.00092084706,-9.18726732756616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrLaTiAlFeO5_group_44_000042_relaxed.cif,-2.515593,SrLaTiAlFeO5_group_44_000042,2.3,1.791647286716892
CrystalFormer-mp20,formula_Sr3Ta3FeO8_group_215_000000_relaxed.cif,-0.00012221187,-10.895056344952389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr3Ta3FeO8_group_215_000000_relaxed.cif,-1.214798,Sr3Ta3FeO8_group_215_000000,2.4,1.4966629547095767
CrystalFormer-mp20,formula_Sr2V2InBi(PbO7)2_group_6_000087_relaxed.cif,0.9992254,-1.1960801718138674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2V2InBi(PbO7)2_group_6_000087_relaxed.cif,-1.7274805,Sr2V2InBi(PbO7)2_group_6_000087,1.6363636363636365,1.188790620965638
CrystalFormer-mp20,formula_ScOsN2_group_225_000137_relaxed.cif,-0.0005450472,1.192955557232188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScOsN2_group_225_000137_relaxed.cif,0.24203047,ScOsN2_group_225_000137,8.0,0.0
CrystalFormer-mp20,formula_SrS4_group_139_000161_relaxed.cif,-0.0018277392,-2.1138717814902983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrS4_group_139_000161_relaxed.cif,-0.66675377,SrS4_group_139_000161,4.8,1.6
CrystalFormer-mp20,formula_SmZnSe2_group_122_000017_relaxed.cif,0.9975631,-0.0134418797046883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZnSe2_group_122_000017_relaxed.cif,-1.2513704,SmZnSe2_group_122_000017,3.0,1.0
CrystalFormer-mp20,formula_Sr2In4Pb_group_87_000057_relaxed.cif,0.0009900406,-0.9235857097029802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2In4Pb_group_87_000057_relaxed.cif,-0.35836723,Sr2In4Pb_group_87_000057,4.571428571428571,2.194613070819602
CrystalFormer-mp20,formula_Sm3Ga7_group_44_000107_relaxed.cif,0.00038646162,-1.324898600151427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm3Ga7_group_44_000107_relaxed.cif,-0.57861114,Sm3Ga7_group_44_000107,3.8,1.5362291495737217
CrystalFormer-mp20,formula_SrGaSi(SnGe7)2_group_44_000065_relaxed.cif,0.000494536,-3.224667288617517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrGaSi(SnGe7)2_group_44_000065_relaxed.cif,-0.04375285,SrGaSi(SnGe7)2_group_44_000065,3.5789473684210527,1.0420520985907016
CrystalFormer-mp20,formula_Sr8SmTa4Fe4S2O19_group_6_000020_relaxed.cif,0.9992453,-1.3202548550384303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr8SmTa4Fe4S2O19_group_6_000020_relaxed.cif,-2.3778045,Sr8SmTa4Fe4S2O19_group_6_000020,2.4210526315789473,1.5833272585780338
CrystalFormer-mp20,formula_SmCuSi_group_71_000212_relaxed.cif,0.00076816604,-1.1249696338633532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmCuSi_group_71_000212_relaxed.cif,-0.52328444,SmCuSi_group_71_000212,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_SmInGa10_group_44_000017_relaxed.cif,-0.00031355396,-1.181719741808781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmInGa10_group_44_000017_relaxed.cif,-0.18885393,SmInGa10_group_44_000017,5.166666666666667,1.8633899812498247
CrystalFormer-mp20,formula_SrS2_group_74_000065_relaxed.cif,0.0010453723,-12.779867593207928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrS2_group_74_000065_relaxed.cif,-1.262556,SrS2_group_74_000065,2.6666666666666665,0.9428090415820634
CrystalFormer-mp20,formula_Si2Ru_group_70_000034_relaxed.cif,-0.00027401745,-4.452693055723008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2Ru_group_70_000034_relaxed.cif,-0.28764743,Si2Ru_group_70_000034,4.0,0.0
CrystalFormer-mp20,formula_SrAlCuO4_group_84_000006_relaxed.cif,0.9987284,-7.7065549220346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrAlCuO4_group_84_000006_relaxed.cif,-1.8243937,SrAlCuO4_group_84_000006,2.5714285714285716,0.9035079029052513
CrystalFormer-mp20,formula_SrReH3W2O7_group_4_000095_relaxed.cif,0.99876666,-3.378351756317364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrReH3W2O7_group_4_000095_relaxed.cif,-1.4174246,SrReH3W2O7_group_4_000095,1.9285714285714286,1.222660197758835
CrystalFormer-mp20,formula_SrTiIn6_group_164_000194_relaxed.cif,-0.00079986826,-0.8054458416227717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrTiIn6_group_164_000194_relaxed.cif,-0.19724062,SrTiIn6_group_164_000194,5.5,1.6583123951777
CrystalFormer-mp20,formula_Sr3(SnGe4)2_group_71_000081_relaxed.cif,-0.0005572736,-1.3773704247633127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr3(SnGe4)2_group_71_000081_relaxed.cif,-0.28081596,Sr3(SnGe4)2_group_71_000081,5.230769230769231,0.7994080650317895
CrystalFormer-mp20,formula_Sn2Ru_group_140_000038_relaxed.cif,1.7136335e-06,-8.441760011554163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sn2Ru_group_140_000038_relaxed.cif,-0.15084445,Sn2Ru_group_140_000038,6.666666666666667,2.357022603955158
CrystalFormer-mp20,formula_Sm2AgRh_group_225_002193_relaxed.cif,-0.0005290881,-1.4380856393255653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2AgRh_group_225_002193_relaxed.cif,-0.4640168,Sm2AgRh_group_225_002193,8.0,0.0
CrystalFormer-mp20,formula_SmAl2Zn4Ag_group_107_000110_relaxed.cif,-5.3029507e-05,-0.3255949456236542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl2Zn4Ag_group_107_000110_relaxed.cif,-0.2597695,SmAl2Zn4Ag_group_107_000110,7.5,2.958039891549808
CrystalFormer-mp20,formula_Sm2U5Ga5Cu2_group_115_000019_relaxed.cif,-0.00071873516,-1.4048414442903658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2U5Ga5Cu2_group_115_000019_relaxed.cif,-0.08895644,Sm2U5Ga5Cu2_group_115_000019,7.714285714285714,2.3733211036908783
CrystalFormer-mp20,formula_SiMo6_group_200_000003_relaxed.cif,-0.00013398007,-9.702454830004165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiMo6_group_200_000003_relaxed.cif,-0.19442515,SiMo6_group_200_000003,3.4285714285714284,3.4992710611188262
CrystalFormer-mp20,formula_Sr2AlSi_group_187_000219_relaxed.cif,-0.00071281195,-2.8920289434676216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2AlSi_group_187_000219_relaxed.cif,-0.3497496,Sr2AlSi_group_187_000219,4.666666666666667,2.981423969999719
CrystalFormer-mp20,formula_SmSb4_group_125_000002_relaxed.cif,-0.001181826,-1.8430233495568904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmSb4_group_125_000002_relaxed.cif,-0.49311227,SmSb4_group_125_000002,5.2,0.39999999999999997
CrystalFormer-mp20,formula_Sm3Al2Ga5Cu2Ni_group_25_000052_relaxed.cif,-0.00053527206,-2.758649051769805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm3Al2Ga5Cu2Ni_group_25_000052_relaxed.cif,-0.47869077,Sm3Al2Ga5Cu2Ni_group_25_000052,6.461538461538462,1.336780553614059
CrystalFormer-mp20,formula_SmO2_group_139_000762_relaxed.cif,0.0039267726,-1.3665553513863593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmO2_group_139_000762_relaxed.cif,-3.163849,SmO2_group_139_000762,5.333333333333333,1.885618083164127
CrystalFormer-mp20,formula_Ta2Be2Al3C_group_123_000392_relaxed.cif,0.00077837333,-7.669502393280414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2Be2Al3C_group_123_000392_relaxed.cif,0.16863331,Ta2Be2Al3C_group_123_000392,4.25,2.8613807855648994
CrystalFormer-mp20,formula_Ta2CrAs4_group_38_000216_relaxed.cif,0.0005444996,-2.1575500742388303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2CrAs4_group_38_000216_relaxed.cif,-0.051697135,Ta2CrAs4_group_38_000216,3.7142857142857144,1.2777531299998799
CrystalFormer-mp20,formula_SmCu(SCl)2_group_10_000049_relaxed.cif,0.0040632784,-1.415216242622828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmCu(SCl)2_group_10_000049_relaxed.cif,-1.7876453,SmCu(SCl)2_group_10_000049,3.0,1.5275252316519468
CrystalFormer-mp20,formula_Sr2CaPbO6_group_87_000033_relaxed.cif,0.99523795,-1.470924718362982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CaPbO6_group_87_000033_relaxed.cif,-2.309156,Sr2CaPbO6_group_87_000033,3.6,1.3564659966250536
CrystalFormer-mp20,formula_SrBi2Pb2O5_group_123_000081_relaxed.cif,-0.0001661554,-4.10457395916646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrBi2Pb2O5_group_123_000081_relaxed.cif,-1.3904709,SrBi2Pb2O5_group_123_000081,3.2,1.8330302779823358
CrystalFormer-mp20,formula_Sr2In4Re_group_87_000058_relaxed.cif,0.00052809715,-1.4766293681113625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2In4Re_group_87_000058_relaxed.cif,-0.19329931,Sr2In4Re_group_87_000058,3.4285714285714284,3.063944369932459
CrystalFormer-mp20,formula_SmSe4_group_141_000082_relaxed.cif,-0.0011180677,-0.6156079153153153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmSe4_group_141_000082_relaxed.cif,-0.79792285,SmSe4_group_141_000082,1.6,1.2
CrystalFormer-mp20,formula_SrLaTiAlFe3Cu2O9_group_44_000127_relaxed.cif,0.9991733,-7.638608762016972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrLaTiAlFe3Cu2O9_group_44_000127_relaxed.cif,-2.1588557,SrLaTiAlFe3Cu2O9_group_44_000127,2.388888888888889,2.4298808587365595
CrystalFormer-mp20,formula_Sr2YbCuO_group_140_000170_relaxed.cif,-0.0011750534,-7.629631446236304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2YbCuO_group_140_000170_relaxed.cif,-0.261719,Sr2YbCuO_group_140_000170,3.2,2.4
CrystalFormer-mp20,formula_Sm2WO3_group_13_000022_relaxed.cif,-0.004026875,-1.3082017480337393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2WO3_group_13_000022_relaxed.cif,-2.0152137,Sm2WO3_group_13_000022,4.0,0.816496580927726
CrystalFormer-mp20,formula_SiRh2_group_84_000011_relaxed.cif,0.0015780628,-2.390321002671374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiRh2_group_84_000011_relaxed.cif,0.28476763,SiRh2_group_84_000011,4.666666666666667,0.9428090415820634
CrystalFormer-mp20,formula_SiIr2_group_180_000000_relaxed.cif,0.0019511059,-2.780376026192118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiIr2_group_180_000000_relaxed.cif,-0.37579376,SiIr2_group_180_000000,6.666666666666667,0.4714045207910317
CrystalFormer-mp20,formula_SmInF4_group_1_000046_relaxed.cif,0.003350176,-0.6327315026077612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmInF4_group_1_000046_relaxed.cif,-3.6393,SmInF4_group_1_000046,2.6666666666666665,1.49071198499986
CrystalFormer-mp20,formula_Sm2Eu5Ga13_group_44_000038_relaxed.cif,-0.0014324039,-1.883119019742955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2Eu5Ga13_group_44_000038_relaxed.cif,-0.55688035,Sm2Eu5Ga13_group_44_000038,3.5,2.6172504656604803
CrystalFormer-mp20,formula_SmFe4(CuO4)3_group_204_000015_relaxed.cif,0.0003457442,-3.31552202905139e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmFe4(CuO4)3_group_204_000015_relaxed.cif,-1.7621107,SmFe4(CuO4)3_group_204_000015,4.2,2.1354156504062622
CrystalFormer-mp20,formula_Ta2TiW_group_127_000166_relaxed.cif,0.002080489,-1.7841112960011845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2TiW_group_127_000166_relaxed.cif,0.31989697,Ta2TiW_group_127_000166,6.25,3.344772040064913
CrystalFormer-mp20,formula_Sr2Ce2Si5_group_187_000187_relaxed.cif,-0.00062182173,-4.070028779846725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Ce2Si5_group_187_000187_relaxed.cif,-0.41691744,Sr2Ce2Si5_group_187_000187,3.3333333333333335,2.5385910352879693
CrystalFormer-mp20,formula_Sm2Sb3_group_193_000149_relaxed.cif,-0.0010773279,-0.0724390185526126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2Sb3_group_193_000149_relaxed.cif,-0.90144074,Sm2Sb3_group_193_000149,4.8,0.9797958971132713
CrystalFormer-mp20,formula_SrCaYMnWO3_group_26_000036_relaxed.cif,-0.00075223297,-2.2010648399609694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCaYMnWO3_group_26_000036_relaxed.cif,-1.7468256,SrCaYMnWO3_group_26_000036,3.25,0.9682458365518543
CrystalFormer-mp20,formula_Sr2LiSbO6_group_216_000155_relaxed.cif,1.0003945,-2.561612486516159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2LiSbO6_group_216_000155_relaxed.cif,-2.4052355,Sr2LiSbO6_group_216_000155,4.8,3.919183588453085
CrystalFormer-mp20,formula_SrH_group_36_000054_relaxed.cif,-0.002074521,-0.0548135417002923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrH_group_36_000054_relaxed.cif,-0.51951206,SrH_group_36_000054,4.0,0.0
CrystalFormer-mp20,formula_SrZn16_group_107_000032_relaxed.cif,-0.0012383386,-1.1616046541190086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrZn16_group_107_000032_relaxed.cif,-0.083573356,SrZn16_group_107_000032,8.470588235294118,2.0034572195207527
CrystalFormer-mp20,formula_SmZn15Ga_group_107_000059_relaxed.cif,-0.0010141581,-1.4681392029708829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn15Ga_group_107_000059_relaxed.cif,-0.14570168,SmZn15Ga_group_107_000059,6.705882352941177,3.231548634075381
CrystalFormer-mp20,formula_ScSi_group_98_000000_relaxed.cif,-0.0010968596,-2.480602119295781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScSi_group_98_000000_relaxed.cif,-0.65966046,ScSi_group_98_000000,4.0,0.0
CrystalFormer-mp20,formula_Sr2CrOsO4_group_87_000043_relaxed.cif,-0.00051332265,-2.238072280581924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CrOsO4_group_87_000043_relaxed.cif,-2.2057443,Sr2CrOsO4_group_87_000043,4.0,2.449489742783178
CrystalFormer-mp20,formula_SrMn2O7_group_139_000374_relaxed.cif,0.00056387857,-7.800617844917471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrMn2O7_group_139_000374_relaxed.cif,-1.363189,SrMn2O7_group_139_000374,3.2,2.6381811916545836
CrystalFormer-mp20,formula_SrEuTiSbO6_group_216_000237_relaxed.cif,0.0019644052,-13.724697961097206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrEuTiSbO6_group_216_000237_relaxed.cif,-3.0089908,SrEuTiSbO6_group_216_000237,4.8,3.919183588453085
CrystalFormer-mp20,formula_Sr2AgSbO6_group_216_000050_relaxed.cif,0.0028499216,-5.295928774871365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2AgSbO6_group_216_000050_relaxed.cif,-2.1783788,Sr2AgSbO6_group_216_000050,4.8,3.919183588453085
CrystalFormer-mp20,formula_Ta2Al5_group_127_000002_relaxed.cif,0.0012141913,-5.298349130243117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2Al5_group_127_000002_relaxed.cif,0.010640591,Ta2Al5_group_127_000002,4.0,2.0
CrystalFormer-mp20,formula_SnS4_group_74_000219_relaxed.cif,1.0003775,-4.763330611380121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SnS4_group_74_000219_relaxed.cif,-0.61519134,SnS4_group_74_000219,2.4,2.8000000000000003
CrystalFormer-mp20,formula_SmHoIn5CuSn_group_186_000132_relaxed.cif,-0.00040838122,-0.8472961784598776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmHoIn5CuSn_group_186_000132_relaxed.cif,-0.3152312,SmHoIn5CuSn_group_186_000132,3.2222222222222223,1.547598697464902
CrystalFormer-mp20,formula_SrLa2CuO4_group_7_000036_relaxed.cif,0.9994769,-0.0312114433554131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrLa2CuO4_group_7_000036_relaxed.cif,-2.9181135,SrLa2CuO4_group_7_000036,2.75,1.1989578808281798
CrystalFormer-mp20,formula_Si10W_group_115_000010_relaxed.cif,-0.0011435114,-2.1119028576319905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si10W_group_115_000010_relaxed.cif,0.25237137,Si10W_group_115_000010,4.7272727272727275,2.2998382983042758
CrystalFormer-mp20,formula_Sr_group_62_000469_relaxed.cif,-0.0016298145,-0.0017206745273301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr_group_62_000469_relaxed.cif,-0.050187126,Sr_group_62_000469,6.0,0.0
CrystalFormer-mp20,formula_SmNiO3_group_65_000021_relaxed.cif,-0.0010191798,-4.4299014103325645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmNiO3_group_65_000021_relaxed.cif,-1.477987,SmNiO3_group_65_000021,2.0,1.0954451150103321
CrystalFormer-mp20,formula_Sr2As_group_140_000065_relaxed.cif,-0.0021375194,-1.5003577158295489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2As_group_140_000065_relaxed.cif,-1.000881,Sr2As_group_140_000065,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Sm6MnFeO6_group_148_000089_relaxed.cif,0.0040768087,-1.8966008647325725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm6MnFeO6_group_148_000089_relaxed.cif,-2.4710884,Sm6MnFeO6_group_148_000089,4.714285714285714,0.6998542122237651
CrystalFormer-mp20,formula_Sr4Zn(GaAs)2_group_187_000173_relaxed.cif,-0.0011787489,-2.28642284428618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr4Zn(GaAs)2_group_187_000173_relaxed.cif,-0.48672584,Sr4Zn(GaAs)2_group_187_000173,4.222222222222222,2.096440251568134
CrystalFormer-mp20,formula_ScCr2InS2_group_15_000397_relaxed.cif,-0.00090589374,-1.4537020724844026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScCr2InS2_group_15_000397_relaxed.cif,-0.75577855,ScCr2InS2_group_15_000397,4.0,0.816496580927726
CrystalFormer-mp20,formula_Sr2Ca2NdSb2O7_group_7_000039_relaxed.cif,0.9996581,-0.0965583027739853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Ca2NdSb2O7_group_7_000039_relaxed.cif,-2.8202941,Sr2Ca2NdSb2O7_group_7_000039,2.642857142857143,1.4445534582969062
CrystalFormer-mp20,formula_Si6W_group_191_000230_relaxed.cif,-0.00019522011,-2.444996430407182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si6W_group_191_000230_relaxed.cif,0.3485135,Si6W_group_191_000230,6.285714285714286,0.6998542122237652
CrystalFormer-mp20,formula_Ta10Ti7Nb3SnMoAs_group_38_000066_relaxed.cif,0.00056526065,-2.5221619173825656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta10Ti7Nb3SnMoAs_group_38_000066_relaxed.cif,0.12172833,Ta10Ti7Nb3SnMoAs_group_38_000066,5.173913043478261,2.139731269454658
CrystalFormer-mp20,formula_SrHfSb3_group_129_000164_relaxed.cif,-0.0016900077,-2.608700025830601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrHfSb3_group_129_000164_relaxed.cif,-0.3196838,SrHfSb3_group_129_000164,4.4,2.244994432064365
CrystalFormer-mp20,formula_Sm2TmC2O5_group_8_000042_relaxed.cif,0.00058869645,-0.4264446337245224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2TmC2O5_group_8_000042_relaxed.cif,-2.3346663,Sm2TmC2O5_group_8_000042,2.2,0.9797958971132713
CrystalFormer-mp20,formula_Sr4CaMnFeAs4_group_82_000053_relaxed.cif,0.00032988936,-1.2856863074197458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr4CaMnFeAs4_group_82_000053_relaxed.cif,-0.7411159,Sr4CaMnFeAs4_group_82_000053,4.0,1.348399724926484
CrystalFormer-mp20,formula_Sr2CuO2_group_55_000010_relaxed.cif,1.0000352,-0.2686383106458139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CuO2_group_55_000010_relaxed.cif,-2.1632347,Sr2CuO2_group_55_000010,2.4,1.3564659966250538
CrystalFormer-mp20,formula_Sm3Co2Ge_group_40_000008_relaxed.cif,-0.001187928,-2.2112150082951483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm3Co2Ge_group_40_000008_relaxed.cif,-0.34739983,Sm3Co2Ge_group_40_000008,6.666666666666667,2.211083193570267
CrystalFormer-mp20,formula_SmDy2Al9Ga_group_25_000028_relaxed.cif,0.0001014024,-4.147663123631418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmDy2Al9Ga_group_25_000028_relaxed.cif,-0.062494867,SmDy2Al9Ga_group_25_000028,3.6923076923076925,3.171619712013585
CrystalFormer-mp20,formula_Sm2Dy2Y2UAlCuSi5_group_115_000065_relaxed.cif,-0.00011027232,-4.288152260743277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2Dy2Y2UAlCuSi5_group_115_000065_relaxed.cif,-0.5912142,Sm2Dy2Y2UAlCuSi5_group_115_000065,6.428571428571429,1.7612611437054218
CrystalFormer-mp20,formula_SmZn3S2_group_186_000047_relaxed.cif,-0.0014717281,-3.509878728962125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn3S2_group_186_000047_relaxed.cif,-0.7086823,SmZn3S2_group_186_000047,2.0,1.8257418583505538
CrystalFormer-mp20,formula_SmGd3YErCu5S9O_group_99_000052_relaxed.cif,1.001277,-4.884947387801582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGd3YErCu5S9O_group_99_000052_relaxed.cif,-1.826181,SmGd3YErCu5S9O_group_99_000052,3.142857142857143,1.6700645635000175
CrystalFormer-mp20,formula_Sm(DyS)2_group_71_000068_relaxed.cif,-0.0020188354,-1.1634005526034517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(DyS)2_group_71_000068_relaxed.cif,-1.4078299,Sm(DyS)2_group_71_000068,2.4,0.48989794855663565
CrystalFormer-mp20,formula_SmRu2_group_227_000137_relaxed.cif,-0.00045729429,2.0025273632710425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmRu2_group_227_000137_relaxed.cif,-0.22017762,SmRu2_group_227_000137,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_SmZn2In_group_186_000007_relaxed.cif,-0.0022259578,-2.3156967439260288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn2In_group_186_000007_relaxed.cif,-0.25330025,SmZn2In_group_186_000007,4.25,2.0463381929681126
CrystalFormer-mp20,formula_SmGa6_group_204_000043_relaxed.cif,0.0013944842,-1.8638849803677409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa6_group_204_000043_relaxed.cif,0.11318508,SmGa6_group_204_000043,1.7142857142857142,1.7496355305594127
CrystalFormer-mp20,formula_SmBiS3Cl_group_59_000064_relaxed.cif,-0.00044671446,-4.6583914513201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmBiS3Cl_group_59_000064_relaxed.cif,-1.2728004,SmBiS3Cl_group_59_000064,3.2,1.8330302779823362
CrystalFormer-mp20,formula_Sr2Si4Ru_group_72_000020_relaxed.cif,0.00013611466,-6.41592948274353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Si4Ru_group_72_000020_relaxed.cif,-0.44232607,Sr2Si4Ru_group_72_000020,3.7142857142857144,1.577908716741037
CrystalFormer-mp20,formula_SmMn3Sb4_group_204_000040_relaxed.cif,-0.0016245507,-3.0008861160260234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmMn3Sb4_group_204_000040_relaxed.cif,0.22735137,SmMn3Sb4_group_204_000040,8.0,0.0
CrystalFormer-mp20,formula_Sr2ZnWO4_group_87_000009_relaxed.cif,-0.0014949702,-1.0283526839935602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2ZnWO4_group_87_000009_relaxed.cif,-2.2517576,Sr2ZnWO4_group_87_000009,4.0,2.449489742783178
CrystalFormer-mp20,formula_Sr6LiLa2TiWO12_group_2_000325_relaxed.cif,0.9988766,-2.9356361790526853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr6LiLa2TiWO12_group_2_000325_relaxed.cif,-2.9516516,Sr6LiLa2TiWO12_group_2_000325,3.217391304347826,1.5868076165995357
CrystalFormer-mp20,formula_ScP3_group_194_000249_relaxed.cif,-0.0016218275,-2.879377333666918e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScP3_group_194_000249_relaxed.cif,-0.75202715,ScP3_group_194_000249,3.0,1.7320508075688772
CrystalFormer-mp20,formula_Sr8Ca4CeNdCr2(NO9)2_group_6_000004_relaxed.cif,0.99698853,-1.9288806706617097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr8Ca4CeNdCr2(NO9)2_group_6_000004_relaxed.cif,-2.362963,Sr8Ca4CeNdCr2(NO9)2_group_6_000004,2.1666666666666665,1.1666666666666667
CrystalFormer-mp20,formula_ScS3_group_161_000010_relaxed.cif,0.00053942204,-7.442200194127063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScS3_group_161_000010_relaxed.cif,-1.1988474,ScS3_group_161_000010,7.5,0.8660254037844386
CrystalFormer-mp20,formula_Si2O_group_15_000344_relaxed.cif,0.0011226796,-2.917808915521518e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2O_group_15_000344_relaxed.cif,-1.1270502,Si2O_group_15_000344,1.3333333333333333,0.4714045207910317
CrystalFormer-mp20,formula_ScSe6_group_166_000111_relaxed.cif,-0.00072194263,-1.478025314145183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScSe6_group_166_000111_relaxed.cif,-0.84643066,ScSe6_group_166_000111,5.142857142857143,0.34992710611188266
CrystalFormer-mp20,formula_Sn2PdPt8_group_189_000179_relaxed.cif,-0.00011753291,-2.2391882679426147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sn2PdPt8_group_189_000179_relaxed.cif,-0.05382234,Sn2PdPt8_group_189_000179,4.0,1.1281521496355325
CrystalFormer-mp20,formula_SrLi2SbO6_group_216_000019_relaxed.cif,0.9998009,-5.515931250029573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrLi2SbO6_group_216_000019_relaxed.cif,-1.92161,SrLi2SbO6_group_216_000019,4.8,3.9191835884530852
CrystalFormer-mp20,formula_ScS4_group_141_000101_relaxed.cif,-0.0012661256,-2.2501337128575414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScS4_group_141_000101_relaxed.cif,-1.003547,ScS4_group_141_000101,1.6,1.2
CrystalFormer-mp20,formula_SiNi3_group_189_000144_relaxed.cif,0.00025164336,-5.72454707393358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiNi3_group_189_000144_relaxed.cif,0.9401305,SiNi3_group_189_000144,5.0,0.0
CrystalFormer-mp20,formula_Ta2TcW_group_225_000338_relaxed.cif,0.0013258085,-1.7611909988890118e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2TcW_group_225_000338_relaxed.cif,-0.29830325,Ta2TcW_group_225_000338,8.0,0.0
CrystalFormer-mp20,formula_Sr2LiFe2(CuO6)4_group_2_000418_relaxed.cif,-4.081428e-05,-1.433085390513577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2LiFe2(CuO6)4_group_2_000418_relaxed.cif,-1.0393305,Sr2LiFe2(CuO6)4_group_2_000418,2.242424242424242,1.90740666446742
CrystalFormer-mp20,formula_Sr(MnSi)2_group_65_000029_relaxed.cif,-0.00091088563,-4.415453605626295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr(MnSi)2_group_65_000029_relaxed.cif,0.05632165,Sr(MnSi)2_group_65_000029,1.6,1.2
CrystalFormer-mp20,formula_Sr2CaWO6_group_216_000052_relaxed.cif,0.99817336,-5.36585986980667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CaWO6_group_216_000052_relaxed.cif,-3.000948,Sr2CaWO6_group_216_000052,4.2,4.354308211415448
CrystalFormer-mp20,formula_Sr2Eu2Zn2Si5Sn_group_187_000096_relaxed.cif,-0.0009339154,-3.9579641572522593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Eu2Zn2Si5Sn_group_187_000096_relaxed.cif,-0.3780163,Sr2Eu2Zn2Si5Sn_group_187_000096,3.8333333333333335,2.266911751455907
CrystalFormer-mp20,formula_ScTe6_group_166_000558_relaxed.cif,0.0009051487,-3.659075708364488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScTe6_group_166_000558_relaxed.cif,0.1587606,ScTe6_group_166_000558,6.0,2.449489742783178
CrystalFormer-mp20,formula_Si_group_62_000637_relaxed.cif,0.0004362613,-1.1559508900852695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si_group_62_000637_relaxed.cif,0.34290144,Si_group_62_000637,8.0,0.0
CrystalFormer-mp20,formula_ScN2_group_227_000225_relaxed.cif,-0.0010422394,-16.363694285620447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScN2_group_227_000225_relaxed.cif,0.49198827,ScN2_group_227_000225,9.333333333333334,4.714045207910316
CrystalFormer-mp20,formula_SrIn3_group_87_000017_relaxed.cif,-0.0009861887,-1.5041779452247888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrIn3_group_87_000017_relaxed.cif,-0.27401248,SrIn3_group_87_000017,4.5,3.278719262151
CrystalFormer-mp20,formula_SmV4Fe3_group_204_000063_relaxed.cif,-0.001024656,-1.7358943383801005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmV4Fe3_group_204_000063_relaxed.cif,0.1468418,SmV4Fe3_group_204_000063,8.0,0.0
CrystalFormer-mp20,formula_SmTi4O3_group_139_000454_relaxed.cif,-0.000771787,-7.230418805493007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmTi4O3_group_139_000454_relaxed.cif,-2.0263748,SmTi4O3_group_139_000454,2.0,1.224744871391589
CrystalFormer-mp20,formula_SrPb2O_group_140_000052_relaxed.cif,0.000886485,-5.134149937335585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrPb2O_group_140_000052_relaxed.cif,-0.9731668,SrPb2O_group_140_000052,4.5,0.5
CrystalFormer-mp20,formula_Sr2Pr2NdCr4(Cl2O7)3_group_6_000006_relaxed.cif,0.9989208,-4.570391073679335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Pr2NdCr4(Cl2O7)3_group_6_000006_relaxed.cif,-1.7022272,Sr2Pr2NdCr4(Cl2O7)3_group_6_000006,1.6111111111111112,0.8906233078822998
CrystalFormer-mp20,formula_SmU2Al2GaFe10Cu(Ge4S)2_group_35_000005_relaxed.cif,0.00012890995,-2.6124768952224566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmU2Al2GaFe10Cu(Ge4S)2_group_35_000005_relaxed.cif,-0.45287684,SmU2Al2GaFe10Cu(Ge4S)2_group_35_000005,4.777777777777778,2.330686329267004
CrystalFormer-mp20,formula_SrMn2O5_group_123_000404_relaxed.cif,-0.0026440024,-3.959726516113799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrMn2O5_group_123_000404_relaxed.cif,-1.649032,SrMn2O5_group_123_000404,5.0,4.58257569495584
CrystalFormer-mp20,formula_Si4Rh3_group_174_000003_relaxed.cif,0.0013954267,-6.440372928530295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si4Rh3_group_174_000003_relaxed.cif,-0.5027969,Si4Rh3_group_174_000003,4.285714285714286,0.6998542122237653
CrystalFormer-mp20,formula_SmAl2_group_136_000127_relaxed.cif,-6.390363e-05,-3.825934911590712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAl2_group_136_000127_relaxed.cif,0.41254666,SmAl2_group_136_000127,3.3333333333333335,3.2998316455372216
CrystalFormer-mp20,formula_SmO3_group_59_000053_relaxed.cif,-0.00033513457,-0.4709170225340214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmO3_group_59_000053_relaxed.cif,-2.4817917,SmO3_group_59_000053,2.5,1.5
CrystalFormer-mp20,formula_SrCuClO_group_129_000270_relaxed.cif,-7.829815e-05,-1.6228435702083244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCuClO_group_129_000270_relaxed.cif,-1.8543996,SrCuClO_group_129_000270,4.0,0.0
CrystalFormer-mp20,formula_ScTc_group_225_001910_relaxed.cif,-0.00041551888,-4.852669756762208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScTc_group_225_001910_relaxed.cif,0.55825067,ScTc_group_225_001910,6.0,0.0
CrystalFormer-mp20,formula_SrBiSbO3_group_7_000049_relaxed.cif,0.999022,-0.6084717243607692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrBiSbO3_group_7_000049_relaxed.cif,-1.7593158,SrBiSbO3_group_7_000049,2.3333333333333335,1.1055415967851334
CrystalFormer-mp20,formula_SmAlGa(CoSi)2_group_65_000163_relaxed.cif,2.2351742e-08,-3.528110885547484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAlGa(CoSi)2_group_65_000163_relaxed.cif,-0.5067767,SmAlGa(CoSi)2_group_65_000163,4.428571428571429,1.498298354528788
CrystalFormer-mp20,formula_Sr6GaSi3_group_187_000151_relaxed.cif,-0.0008832216,-2.593498186493329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr6GaSi3_group_187_000151_relaxed.cif,-0.3892296,Sr6GaSi3_group_187_000151,6.0,3.286335345030997
CrystalFormer-mp20,formula_Ta2Mn2Si3_group_46_000002_relaxed.cif,0.0001844354,-2.20540751282209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2Mn2Si3_group_46_000002_relaxed.cif,-0.42530507,Ta2Mn2Si3_group_46_000002,4.285714285714286,2.118913853455904
CrystalFormer-mp20,formula_SmIn6_group_164_000012_relaxed.cif,-3.1225383e-05,-0.6961688197874337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmIn6_group_164_000012_relaxed.cif,-0.22807088,SmIn6_group_164_000012,6.0,2.449489742783178
CrystalFormer-mp20,formula_Sm4In5CuNiBiPt_group_25_000044_relaxed.cif,-0.00035564974,-2.900970672581939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm4In5CuNiBiPt_group_25_000044_relaxed.cif,-0.5264469,Sm4In5CuNiBiPt_group_25_000044,4.846153846153846,2.2819072267986655
CrystalFormer-mp20,formula_Ta2NbSi3W_group_46_000014_relaxed.cif,8.01608e-05,-1.8440905135576625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2NbSi3W_group_46_000014_relaxed.cif,-0.48334083,Ta2NbSi3W_group_46_000014,5.142857142857143,0.832993127835043
CrystalFormer-mp20,formula_Sm3CuO11_group_157_000005_relaxed.cif,0.0027573928,-0.7091183409177398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm3CuO11_group_157_000005_relaxed.cif,-2.0451179,Sm3CuO11_group_157_000005,1.8,0.9797958971132714
CrystalFormer-mp20,formula_SrO_group_221_000377_relaxed.cif,0.9960482,-2.46372824503968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrO_group_221_000377_relaxed.cif,-2.6381786,SrO_group_221_000377,8.0,0.0
CrystalFormer-mp20,formula_SmB4_group_86_000000_relaxed.cif,-0.00044806302,-8.787217845455352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmB4_group_86_000000_relaxed.cif,-0.34794098,SmB4_group_86_000000,2.4,2.8
CrystalFormer-mp20,formula_Sr2OsRu4_group_87_000050_relaxed.cif,-0.0011953712,-1.7535536241847618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2OsRu4_group_87_000050_relaxed.cif,0.13565022,Sr2OsRu4_group_87_000050,4.571428571428571,2.1946130708196026
CrystalFormer-mp20,formula_ScO3_group_161_000014_relaxed.cif,0.36092892,-7.914638698886523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScO3_group_161_000014_relaxed.cif,-1.1194673,ScO3_group_161_000014,7.5,0.8660254037844386
CrystalFormer-mp20,formula_SrTiWS5_group_59_000065_relaxed.cif,-0.00042899698,-2.588674043115288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrTiWS5_group_59_000065_relaxed.cif,-1.2056359,SrTiWS5_group_59_000065,2.875,1.899835519196333
CrystalFormer-mp20,formula_Sr5Si2(GePt)4_group_71_000098_relaxed.cif,0.0010681599,-1.0719419964009052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr5Si2(GePt)4_group_71_000098_relaxed.cif,-0.68020034,Sr5Si2(GePt)4_group_71_000098,4.533333333333333,2.552558629210219
CrystalFormer-mp20,formula_SmZn11_group_191_000048_relaxed.cif,-0.00097272545,-2.0209863753214385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn11_group_191_000048_relaxed.cif,-0.19205539,SmZn11_group_191_000048,7.0,1.0
CrystalFormer-mp20,formula_Sr2Ca2LaNdMn2Cr8S2N4O15_group_6_000033_relaxed.cif,0.0024681017,-2.304458868451442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Ca2LaNdMn2Cr8S2N4O15_group_6_000033_relaxed.cif,-1.5780661,Sr2Ca2LaNdMn2Cr8S2N4O15_group_6_000033,2.2162162162162162,1.2111003514815177
CrystalFormer-mp20,formula_SrCaZn5Sn4Au_group_186_000095_relaxed.cif,-0.00044241548,-0.2805550952704123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCaZn5Sn4Au_group_186_000095_relaxed.cif,-0.3069408,SrCaZn5Sn4Au_group_186_000095,5.583333333333333,2.253084305765962
CrystalFormer-mp20,formula_SmFe7_group_204_000038_relaxed.cif,-0.0010068156,-1.4240976553346684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmFe7_group_204_000038_relaxed.cif,0.39337596,SmFe7_group_204_000038,8.0,0.0
CrystalFormer-mp20,formula_SmMg6_group_65_000137_relaxed.cif,0.00010737032,-1.3172338755916349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmMg6_group_65_000137_relaxed.cif,0.00081664324,SmMg6_group_65_000137,8.285714285714286,2.1852940772540506
CrystalFormer-mp20,formula_ScIn_group_225_001841_relaxed.cif,-0.0008909106,-2.5089821131967067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScIn_group_225_001841_relaxed.cif,0.12451932,ScIn_group_225_001841,6.0,0.0
CrystalFormer-mp20,formula_Ta3Nb6SiTc2Ge6Ru_group_46_000040_relaxed.cif,0.0010811388,-0.951561830007556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta3Nb6SiTc2Ge6Ru_group_46_000040_relaxed.cif,-0.36794,Ta3Nb6SiTc2Ge6Ru_group_46_000040,6.578947368421052,1.726444154405971
CrystalFormer-mp20,formula_Sr6NdTa2Ti2Mn2Cr2Cl2O19_group_6_000037_relaxed.cif,0.9974706,-0.9525839935041898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr6NdTa2Ti2Mn2Cr2Cl2O19_group_6_000037_relaxed.cif,-3.0175114,Sr6NdTa2Ti2Mn2Cr2Cl2O19_group_6_000037,2.3333333333333335,1.35400640077266
CrystalFormer-mp20,formula_SmZn4_group_107_000026_relaxed.cif,-0.0011987314,-2.5089193569566555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn4_group_107_000026_relaxed.cif,-0.26662505,SmZn4_group_107_000026,5.6,1.2
CrystalFormer-mp20,formula_SmZn3_group_186_000014_relaxed.cif,-0.0016410835,-2.0250509956494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn3_group_186_000014_relaxed.cif,-0.22669435,SmZn3_group_186_000014,5.0,4.183300132670378
CrystalFormer-mp20,formula_SmNi2O7_group_191_000131_relaxed.cif,-0.0005444102,-9.62956178172648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmNi2O7_group_191_000131_relaxed.cif,-0.27900088,SmNi2O7_group_191_000131,3.4,4.31740662898458
CrystalFormer-mp20,formula_SmZnGa10_group_191_000225_relaxed.cif,3.445521e-05,-2.1459662756731115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZnGa10_group_191_000225_relaxed.cif,-0.0044292808,SmZnGa10_group_191_000225,6.0,2.8284271247461903
CrystalFormer-mp20,formula_Sr2CoO2_group_102_000007_relaxed.cif,0.9984158,-4.141089529399627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CoO2_group_102_000007_relaxed.cif,-1.7900909,Sr2CoO2_group_102_000007,2.8,1.8330302779823362
CrystalFormer-mp20,formula_SmMg2In12Bi_group_164_000280_relaxed.cif,-0.0010429583,-0.4816916478928829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmMg2In12Bi_group_164_000280_relaxed.cif,-0.14445545,SmMg2In12Bi_group_164_000280,6.625,1.4947825928876748
CrystalFormer-mp20,formula_Ta3W_group_162_000025_relaxed.cif,0.004883636,-1.480958329644861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta3W_group_162_000025_relaxed.cif,-0.021070376,Ta3W_group_162_000025,9.75,0.4330127018922193
CrystalFormer-mp20,formula_SmGa4Ag3_group_204_000060_relaxed.cif,0.00021549314,-1.3452983398355876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa4Ag3_group_204_000060_relaxed.cif,-0.2110056,SmGa4Ag3_group_204_000060,8.0,0.0
CrystalFormer-mp20,formula_Sm2DyCuSe2_group_40_000003_relaxed.cif,2.713874e-05,-0.7071932265347856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2DyCuSe2_group_40_000003_relaxed.cif,-1.4565583,Sm2DyCuSe2_group_40_000003,5.0,1.2909944487358056
CrystalFormer-mp20,formula_SrCuSe2_group_122_000039_relaxed.cif,0.0039386004,-0.2985075865915536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCuSe2_group_122_000039_relaxed.cif,-1.2083896,SrCuSe2_group_122_000039,3.0,1.0
CrystalFormer-mp20,formula_SrCaSnO6_group_216_000285_relaxed.cif,0.00042676553,-4.853421851173844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCaSnO6_group_216_000285_relaxed.cif,-2.1117907,SrCaSnO6_group_216_000285,3.3333333333333335,3.681787005729087
CrystalFormer-mp20,formula_SrAlO6_group_155_000011_relaxed.cif,-0.0019785352,-11.39720613070675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrAlO6_group_155_000011_relaxed.cif,-0.7695174,SrAlO6_group_155_000011,4.5,3.0
CrystalFormer-mp20,formula_SmDy4CdCuAgGe9_group_38_000077_relaxed.cif,-0.0006508678,-1.6599056917614052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmDy4CdCuAgGe9_group_38_000077_relaxed.cif,-0.49563134,SmDy4CdCuAgGe9_group_38_000077,4.588235294117647,2.474786349172074
CrystalFormer-mp20,formula_Si2Mo5_group_121_000070_relaxed.cif,0.0010634661,-0.0435516425852749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2Mo5_group_121_000070_relaxed.cif,-0.21226163,Si2Mo5_group_121_000070,3.4285714285714284,0.49487165930539356
CrystalFormer-mp20,formula_Sn3Mo2_group_193_000145_relaxed.cif,0.00079384446,-3.1544606273440587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sn3Mo2_group_193_000145_relaxed.cif,0.09509304,Sn3Mo2_group_193_000145,5.6,1.9595917942265426
CrystalFormer-mp20,formula_SrZnGe2As_group_140_000089_relaxed.cif,0.9953898,-2.8590505253249807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrZnGe2As_group_140_000089_relaxed.cif,-0.29971874,SrZnGe2As_group_140_000089,4.0,2.0976176963403033
CrystalFormer-mp20,formula_SmGa10_group_71_000009_relaxed.cif,-0.00024355203,-1.6458022042598506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa10_group_71_000009_relaxed.cif,-0.1582354,SmGa10_group_71_000009,4.363636363636363,0.642824346533225
CrystalFormer-mp20,formula_SmAlGa3Cu2_group_99_000007_relaxed.cif,-0.00082399324,-3.4057220657310725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmAlGa3Cu2_group_99_000007_relaxed.cif,-0.3304334,SmAlGa3Cu2_group_99_000007,4.285714285714286,3.0101867865293537
CrystalFormer-mp20,formula_Se_group_5_000130_relaxed.cif,0.0009709969,-2.056636001154401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Se_group_5_000130_relaxed.cif,-0.34065932,Se_group_5_000130,1.0,0.0
CrystalFormer-mp20,formula_Sm(AlS2)3_group_160_000200_relaxed.cif,0.99977136,-1.0451161954338857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(AlS2)3_group_160_000200_relaxed.cif,-1.6537519,Sm(AlS2)3_group_160_000200,2.1,0.8306623862918076
CrystalFormer-mp20,formula_ScWSe4_group_128_000016_relaxed.cif,1.0042878,-2.091249217150387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_ScWSe4_group_128_000016_relaxed.cif,-0.96256435,ScWSe4_group_128_000016,5.333333333333333,1.8856180831641267
CrystalFormer-mp20,formula_Sm(Se3S)2_group_147_000009_relaxed.cif,0.995579,-0.7238934831247659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(Se3S)2_group_147_000009_relaxed.cif,-0.7629262,Sm(Se3S)2_group_147_000009,2.0,1.632993161855452
CrystalFormer-mp20,formula_Sr2VFe3O8_group_65_000062_relaxed.cif,-0.003516648,-10.598178823251695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2VFe3O8_group_65_000062_relaxed.cif,-1.4509898,Sr2VFe3O8_group_65_000062,1.4285714285714286,0.8206518066482897
CrystalFormer-mp20,formula_Sr2VCuSn2O9_group_65_000083_relaxed.cif,4.4047832e-05,-9.25803297919304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2VCuSn2O9_group_65_000083_relaxed.cif,-1.7820137,Sr2VCuSn2O9_group_65_000083,2.2666666666666666,1.236482466066094
CrystalFormer-mp20,formula_Sr4LiLa2FeO8_group_12_000741_relaxed.cif,0.9986019,-2.7445454025461022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr4LiLa2FeO8_group_12_000741_relaxed.cif,-2.800156,Sr4LiLa2FeO8_group_12_000741,2.25,1.14564392373896
CrystalFormer-mp20,formula_Si4Mo_group_87_000011_relaxed.cif,0.0012653358,-2.3674778282336626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si4Mo_group_87_000011_relaxed.cif,0.22446889,Si4Mo_group_87_000011,6.4,2.8000000000000003
CrystalFormer-mp20,formula_Sc_group_60_000007_relaxed.cif,-0.0016006976,-2.954744584152131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sc_group_60_000007_relaxed.cif,0.030872941,Sc_group_60_000007,10.0,0.0
CrystalFormer-mp20,formula_SrTiCuO3_group_129_000187_relaxed.cif,-0.0005426146,-3.903998972271213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrTiCuO3_group_129_000187_relaxed.cif,-1.9778872,SrTiCuO3_group_129_000187,2.5,1.5
CrystalFormer-mp20,formula_SmFeO3_group_7_000007_relaxed.cif,0.029348928,-1.1484493213969311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmFeO3_group_7_000007_relaxed.cif,-2.5492878,SmFeO3_group_7_000007,2.0,0.8944271909999159
CrystalFormer-mp20,formula_Sr2Pr2NdCu3O4_group_6_000074_relaxed.cif,0.0011563189,-0.6071297405308759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Pr2NdCu3O4_group_6_000074_relaxed.cif,-2.108386,Sr2Pr2NdCu3O4_group_6_000074,2.8333333333333335,1.1426091000668408
CrystalFormer-mp20,formula_Sm(Ga2Si)2_group_71_000176_relaxed.cif,0.0009242967,-0.2451484490213765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(Ga2Si)2_group_71_000176_relaxed.cif,-0.3156802,Sm(Ga2Si)2_group_71_000176,4.857142857142857,2.4743582965269675
CrystalFormer-mp20,formula_SmY2Al6Cu5_group_38_000308_relaxed.cif,0.0009920225,-3.164203650396673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmY2Al6Cu5_group_38_000308_relaxed.cif,-0.38874543,SmY2Al6Cu5_group_38_000308,5.214285714285714,1.9338551958115546
CrystalFormer-mp20,formula_Sr2ThO6_group_71_000152_relaxed.cif,-0.0018491969,-3.595397113884999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2ThO6_group_71_000152_relaxed.cif,-2.5483072,Sr2ThO6_group_71_000152,1.7777777777777777,0.7856742013183862
CrystalFormer-mp20,formula_Sr2Ta2Fe(Cl2O5)4_group_65_000175_relaxed.cif,0.0073277764,-16.26676020063474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Ta2Fe(Cl2O5)4_group_65_000175_relaxed.cif,-1.2234516,Sr2Ta2Fe(Cl2O5)4_group_65_000175,1.8181818181818181,1.7486712783337586
CrystalFormer-mp20,formula_Sr2HgSbO6_group_216_000045_relaxed.cif,0.07982998,-5.562804762100752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2HgSbO6_group_216_000045_relaxed.cif,-2.1533132,Sr2HgSbO6_group_216_000045,4.2,4.354308211415448
CrystalFormer-mp20,formula_Sr3CuO5_group_127_000003_relaxed.cif,0.0015561208,-5.431952733479406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr3CuO5_group_127_000003_relaxed.cif,-1.7428632,Sr3CuO5_group_127_000003,3.7777777777777777,2.3934065809486684
CrystalFormer-mp20,formula_Sr2Ti4BeIn_group_87_000061_relaxed.cif,0.0006595403,-9.062009361582524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Ti4BeIn_group_87_000061_relaxed.cif,0.3482428,Sr2Ti4BeIn_group_87_000061,3.5,2.8722813232690143
CrystalFormer-mp20,formula_SmZn6_group_107_000022_relaxed.cif,-0.0010369606,-1.0053996812093156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn6_group_107_000022_relaxed.cif,-0.2642648,SmZn6_group_107_000022,5.714285714285714,1.2777531299998797
CrystalFormer-mp20,formula_Si7Rh3_group_174_000005_relaxed.cif,-0.00036244094,-1.707868716760891e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si7Rh3_group_174_000005_relaxed.cif,-0.43972826,Si7Rh3_group_174_000005,5.6,0.9165151389911681
CrystalFormer-mp20,formula_Sm4Rh_group_136_000056_relaxed.cif,-0.0003132671,-1.9683392826483743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm4Rh_group_136_000056_relaxed.cif,-0.36086476,Sm4Rh_group_136_000056,1.6,1.2
CrystalFormer-mp20,formula_SrZnFe2(NO)6_group_155_000041_relaxed.cif,-0.0018115006,-0.0302360429980904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrZnFe2(NO)6_group_155_000041_relaxed.cif,-0.73151124,SrZnFe2(NO)6_group_155_000041,1.875,1.6909686573085854
CrystalFormer-mp20,formula_Sm(ZnGa)2_group_107_000030_relaxed.cif,-0.00056652725,-2.156335889259798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm(ZnGa)2_group_107_000030_relaxed.cif,-0.39931375,Sm(ZnGa)2_group_107_000030,5.6,1.2
CrystalFormer-mp20,formula_Sr2YOsO6_group_225_000833_relaxed.cif,0.96161115,-4.719681396093853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2YOsO6_group_225_000833_relaxed.cif,-2.8216429,Sr2YOsO6_group_225_000833,4.2,4.354308211415448
CrystalFormer-mp20,formula_Sr3Ta4Ti2O13_group_6_000031_relaxed.cif,0.9998311,-0.0720646478821592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr3Ta4Ti2O13_group_6_000031_relaxed.cif,-2.8650215,Sr3Ta4Ti2O13_group_6_000031,2.6818181818181817,1.2572106078126661
CrystalFormer-mp20,formula_Si2O3_group_15_000133_relaxed.cif,0.99905753,-0.6183515799872495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si2O3_group_15_000133_relaxed.cif,-2.2083235,Si2O3_group_15_000133,2.4,0.48989794855663565
CrystalFormer-mp20,formula_Sm2ZnRu_group_225_001927_relaxed.cif,0.00034300238,8.20057508709649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm2ZnRu_group_225_001927_relaxed.cif,-0.23206054,Sm2ZnRu_group_225_001927,8.0,0.0
CrystalFormer-mp20,formula_Sr2RuO4_group_87_000012_relaxed.cif,0.008568473,-3.8984067831962754e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2RuO4_group_87_000012_relaxed.cif,-2.3756802,Sr2RuO4_group_87_000012,3.4285714285714284,3.063944369932459
CrystalFormer-mp20,formula_SiW6_group_200_000009_relaxed.cif,0.0010134056,-1.4192326291573432e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SiW6_group_200_000009_relaxed.cif,-0.078778,SiW6_group_200_000009,3.4285714285714284,3.4992710611188262
CrystalFormer-mp20,formula_SrCa4SmMn8Fe2O21_group_6_000008_relaxed.cif,0.99855936,-0.6878727476177962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrCa4SmMn8Fe2O21_group_6_000008_relaxed.cif,-1.9030739,SrCa4SmMn8Fe2O21_group_6_000008,2.810810810810811,1.3722705161930924
CrystalFormer-mp20,formula_SeO3_group_4_000112_relaxed.cif,1.0007464,-0.718543807676682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SeO3_group_4_000112_relaxed.cif,-0.49186006,SeO3_group_4_000112,1.0,0.0
CrystalFormer-mp20,formula_SmS4_group_88_000010_relaxed.cif,0.0026019886,-1.7045789314757418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmS4_group_88_000010_relaxed.cif,-1.3823545,SmS4_group_88_000010,2.4,2.8000000000000003
CrystalFormer-mp20,formula_SrSe2_group_15_000323_relaxed.cif,0.9996939,-0.1097847790989256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SrSe2_group_15_000323_relaxed.cif,-1.2642027,SrSe2_group_15_000323,2.6666666666666665,2.3570226039551585
CrystalFormer-mp20,formula_Si5Rh2_group_84_000012_relaxed.cif,-0.0014354661,-0.6794500338566085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Si5Rh2_group_84_000012_relaxed.cif,-0.36762297,Si5Rh2_group_84_000012,6.571428571428571,1.6781914463529615
CrystalFormer-mp20,formula_Ta2Ti2Fe7_group_164_000236_relaxed.cif,-0.00083456933,-1.052075533723619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2Ti2Fe7_group_164_000236_relaxed.cif,-0.2935755,Ta2Ti2Fe7_group_164_000236,8.545454545454545,4.5996765966085515
CrystalFormer-mp20,formula_Ta2GaRu4_group_127_000132_relaxed.cif,0.0017018057,-3.887415575027149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2GaRu4_group_127_000132_relaxed.cif,0.53152573,Ta2GaRu4_group_127_000132,4.0,2.0
CrystalFormer-mp20,formula_Sr2CaOsO6_group_225_002619_relaxed.cif,0.0002714321,-4.840659373784359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2CaOsO6_group_225_002619_relaxed.cif,-2.652822,Sr2CaOsO6_group_225_002619,4.2,4.354308211415448
CrystalFormer-mp20,formula_Ta2Ti9Al5_group_166_000183_relaxed.cif,-0.00067326427,-3.7050146898051945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta2Ti9Al5_group_166_000183_relaxed.cif,0.6784146,Ta2Ti9Al5_group_166_000183,6.25,1.6770509831248424
CrystalFormer-mp20,formula_Sr2Mn(CuO4)2_group_102_000001_relaxed.cif,0.00029274076,-2.39014117794519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2Mn(CuO4)2_group_102_000001_relaxed.cif,-1.0762202,Sr2Mn(CuO4)2_group_102_000001,2.0,1.3587324409735149
CrystalFormer-mp20,formula_SmGa5_group_119_000031_relaxed.cif,0.00042722747,-1.4982584635241851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGa5_group_119_000031_relaxed.cif,-0.38422924,SmGa5_group_119_000031,7.333333333333333,3.9440531887330774
CrystalFormer-mp20,formula_SmZn(Ga3Ge)2_group_191_000132_relaxed.cif,-0.0013614446,-2.9783847885999544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZn(Ga3Ge)2_group_191_000132_relaxed.cif,-0.0017118603,SmZn(Ga3Ge)2_group_191_000132,5.8,3.4
CrystalFormer-mp20,formula_SmZnIn4Cu_group_186_000037_relaxed.cif,-0.0009518713,-0.3047887649318319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZnIn4Cu_group_186_000037_relaxed.cif,-0.2803088,SmZnIn4Cu_group_186_000037,3.4285714285714284,1.5907898179514348
CrystalFormer-mp20,formula_Sr2InFeO6_group_216_000171_relaxed.cif,0.003352236,-4.244739849038606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2InFeO6_group_216_000171_relaxed.cif,-2.228066,Sr2InFeO6_group_216_000171,4.2,4.354308211415448
CrystalFormer-mp20,formula_Sm6AlAgC6_group_148_000096_relaxed.cif,0.0027614124,-1.4879536292067126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sm6AlAgC6_group_148_000096_relaxed.cif,0.027577534,Sm6AlAgC6_group_148_000096,3.857142857142857,0.989743318610787
CrystalFormer-mp20,formula_SmZnIn5CuAg_group_186_000077_relaxed.cif,-0.00065087527,-0.025494082022276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmZnIn5CuAg_group_186_000077_relaxed.cif,-0.22820386,SmZnIn5CuAg_group_186_000077,4.666666666666667,2.4037008503093262
CrystalFormer-mp20,formula_SmGdZn14O_group_107_000049_relaxed.cif,-0.0022609346,-3.36307380444962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmGdZn14O_group_107_000049_relaxed.cif,-0.44535726,SmGdZn14O_group_107_000049,5.647058823529412,3.2709267704606693
CrystalFormer-mp20,formula_SmYS2_group_36_000050_relaxed.cif,-0.0008206889,-1.9240136630904826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmYS2_group_36_000050_relaxed.cif,-2.190619,SmYS2_group_36_000050,5.0,0.0
CrystalFormer-mp20,formula_Ta3CuSe4_group_215_000006_relaxed.cif,0.0016043633,-2.608836671285708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Ta3CuSe4_group_215_000006_relaxed.cif,-0.27271006,Ta3CuSe4_group_215_000006,5.5,1.9364916731037085
CrystalFormer-mp20,formula_Sr2LiRuO6_group_225_002920_relaxed.cif,0.017560568,-2.838978617253241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_Sr2LiRuO6_group_225_002920_relaxed.cif,-2.322213,Sr2LiRuO6_group_225_002920,4.8,3.919183588453085
CrystalFormer-mp20,formula_SmS3_group_176_000017_relaxed.cif,0.9980465,-4.908736321183397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmS3_group_176_000017_relaxed.cif,-1.2099708,SmS3_group_176_000017,3.0,0.0
CrystalFormer-mp20,formula_SmO13_group_191_000217_relaxed.cif,0.0030502938,-35.00133913147084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalFormer-gen/mp20/relaxed/gpu2_part2/formula_SmO13_group_191_000217_relaxed.cif,-0.6553764,SmO13_group_191_000217,5.571428571428571,6.126223326397591
CrystalLLM-gen,formula_CsPbCl_sample_9265_relaxed.cif,1.0055609,-2.7048174540603123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsPbCl_sample_9265_relaxed.cif,-1.322007,CsPbCl_sample_9265,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_K2Te_sample_28782_relaxed.cif,-0.0017905384,-0.2463574486990178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2Te_sample_28782_relaxed.cif,-0.6949687,K2Te_sample_28782,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_CsRbAsCl_sample_20896_relaxed.cif,0.9957999,-0.2091539769630658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbAsCl_sample_20896_relaxed.cif,-1.0460229,CsRbAsCl_sample_20896,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsNaDyF_sample_20672_relaxed.cif,0.00063345954,-0.3757178234889372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaDyF_sample_20672_relaxed.cif,-2.1427915,CsNaDyF_sample_20672,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsLiFeF_sample_15827_relaxed.cif,1.0010496,-0.0551342207809235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiFeF_sample_15827_relaxed.cif,-1.8025174,CsLiFeF_sample_15827,1.0,0.0
CrystalLLM-gen,formula_CsLiYI_sample_15390_relaxed.cif,0.996966,-1.197423385462396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiYI_sample_15390_relaxed.cif,-0.6714076,CsLiYI_sample_15390,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsRbAsBr_sample_24205_relaxed.cif,0.9937078,-0.2949367885837891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbAsBr_sample_24205_relaxed.cif,-0.46913484,CsRbAsBr_sample_24205,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsNaTiO2_sample_2087_relaxed.cif,0.38789675,-4.104742984151605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaTiO2_sample_2087_relaxed.cif,-1.7160175,CsNaTiO2_sample_2087,1.4,0.4898979485566356
CrystalLLM-gen,formula_CsLiTbF_sample_7372_relaxed.cif,-0.0006693043,-0.6876001765110222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiTbF_sample_7372_relaxed.cif,-2.0025978,CsLiTbF_sample_7372,1.0,0.0
CrystalLLM-gen,formula_CsLiI2_sample_6600_relaxed.cif,-0.002436027,-0.0329693972529192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiI2_sample_6600_relaxed.cif,-0.97561693,CsLiI2_sample_6600,2.0,1.224744871391589
CrystalLLM-gen,formula_CsLiTlF_sample_15572_relaxed.cif,0.95819485,-0.1119661150477765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiTlF_sample_15572_relaxed.cif,-1.2688526,CsLiTlF_sample_15572,1.0,0.0
CrystalLLM-gen,formula_CsRbCeI_sample_15666_relaxed.cif,0.0070578977,-0.0792009526608144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbCeI_sample_15666_relaxed.cif,-0.8541118,CsRbCeI_sample_15666,1.0,0.0
CrystalLLM-gen,formula_CsTi3S4_sample_13041_relaxed.cif,0.001743909,-0.8424778929065277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTi3S4_sample_13041_relaxed.cif,-1.6884876,CsTi3S4_sample_13041,3.625,1.3169567191065923
CrystalLLM-gen,formula_KBa2_sample_9652_relaxed.cif,1.0019325,-0.0093007122775651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBa2_sample_9652_relaxed.cif,-0.21256754,KBa2_sample_9652,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_K2Sb_sample_16394_relaxed.cif,-0.0007797107,-0.3962250633787128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2Sb_sample_16394_relaxed.cif,-0.38774604,K2Sb_sample_16394,2.0,0.816496580927726
CrystalLLM-gen,formula_CsTlSbCl_sample_180_relaxed.cif,0.9978671,-0.7222308060277961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTlSbCl_sample_180_relaxed.cif,-0.8167614,CsTlSbCl_sample_180,1.25,0.4330127018922193
CrystalLLM-gen,formula_K2SbO2_sample_6484_relaxed.cif,-0.0017898493,-0.622595722930947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2SbO2_sample_6484_relaxed.cif,1.3651837,K2SbO2_sample_6484,2.2,1.9390719429665317
CrystalLLM-gen,formula_CsUSbO3_sample_1148_relaxed.cif,0.99765825,-0.1750752591007821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsUSbO3_sample_1148_relaxed.cif,-3.5573668,CsUSbO3_sample_1148,1.5,0.5
CrystalLLM-gen,formula_CsLiBiF_sample_16203_relaxed.cif,0.002539467,-0.2266520295568242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiBiF_sample_16203_relaxed.cif,-1.3177525,CsLiBiF_sample_16203,1.0,0.0
CrystalLLM-gen,formula_CsVCl_sample_8824_relaxed.cif,0.9242207,-0.0648489046017169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsVCl_sample_8824_relaxed.cif,-1.1891813,CsVCl_sample_8824,1.0,0.0
CrystalLLM-gen,formula_CsNaNdF_sample_28027_relaxed.cif,-0.0019037165,-0.0791511202552364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaNdF_sample_28027_relaxed.cif,-2.4821243,CsNaNdF_sample_28027,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsVO_sample_23038_relaxed.cif,0.9980736,-1.4924216490521998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsVO_sample_23038_relaxed.cif,-4.9608574,CsVO_sample_23038,1.0,0.0
CrystalLLM-gen,formula_CsNbS_sample_4327_relaxed.cif,0.9991623,-0.4946452729067001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNbS_sample_4327_relaxed.cif,-1.0644597,CsNbS_sample_4327,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_K2Cu2Se_sample_16607_relaxed.cif,0.00062578917,-0.0900238452813923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2Cu2Se_sample_16607_relaxed.cif,0.3320798,K2Cu2Se_sample_16607,1.2,0.4000000000000001
CrystalLLM-gen,formula_CsNaYI_sample_8261_relaxed.cif,0.012800276,-0.5477024455052263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaYI_sample_8261_relaxed.cif,-0.82318044,CsNaYI_sample_8261,1.0,0.0
CrystalLLM-gen,formula_CsTaBO4_sample_25418_relaxed.cif,1.0002356,-1.0654116783810197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTaBO4_sample_25418_relaxed.cif,-2.866443,CsTaBO4_sample_25418,2.0,1.0690449676496976
CrystalLLM-gen,formula_KBaBiWO_sample_21082_relaxed.cif,0.8429612,-0.6556279799698549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBaBiWO_sample_21082_relaxed.cif,-1.162418,KBaBiWO_sample_21082,1.0,0.0
CrystalLLM-gen,formula_K2AlAs2_sample_21176_relaxed.cif,0.9978088,-0.8901186672920398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2AlAs2_sample_21176_relaxed.cif,-0.45717266,K2AlAs2_sample_21176,2.8,0.39999999999999997
CrystalLLM-gen,formula_K2CoF_sample_20502_relaxed.cif,-0.0007403195,-0.2575370831451318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2CoF_sample_20502_relaxed.cif,-1.1166574,K2CoF_sample_20502,1.0,0.0
CrystalLLM-gen,formula_CsRbNiF_sample_1134_relaxed.cif,0.011445753,-0.097105572114701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbNiF_sample_1134_relaxed.cif,-1.0361891,CsRbNiF_sample_1134,1.0,0.0
CrystalLLM-gen,formula_CsRbScCl_sample_27408_relaxed.cif,-0.0012805015,-0.0638125721519064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbScCl_sample_27408_relaxed.cif,-1.6698399,CsRbScCl_sample_27408,1.0,0.0
CrystalLLM-gen,formula_CsYCuBr_sample_14660_relaxed.cif,0.9981233,-0.0379686665516892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsYCuBr_sample_14660_relaxed.cif,-0.7994137,CsYCuBr_sample_14660,1.25,0.4330127018922193
CrystalLLM-gen,formula_KAlAgF_sample_12649_relaxed.cif,0.99737465,-0.0800084358008112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAlAgF_sample_12649_relaxed.cif,-2.1298652,KAlAgF_sample_12649,1.0,0.0
CrystalLLM-gen,formula_CsLiNdI_sample_3251_relaxed.cif,0.99410117,-0.6384457286727195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiNdI_sample_3251_relaxed.cif,-0.6294604,CsLiNdI_sample_3251,1.0,0.0
CrystalLLM-gen,formula_K2MnO3_sample_11226_relaxed.cif,0.9981184,-1.593190095580982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2MnO3_sample_11226_relaxed.cif,-1.5857723,K2MnO3_sample_11226,2.6666666666666665,1.2472191289246473
CrystalLLM-gen,formula_CsYAgI_sample_1404_relaxed.cif,0.99830174,-0.0320577767522853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsYAgI_sample_1404_relaxed.cif,-0.7168913,CsYAgI_sample_1404,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsMn2I_sample_20432_relaxed.cif,0.9993843,-0.35564346693646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsMn2I_sample_20432_relaxed.cif,0.1375533,CsMn2I_sample_20432,1.25,0.4330127018922193
CrystalLLM-gen,formula_K2MnH2_sample_14221_relaxed.cif,0.0009243116,-2.23466821221657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2MnH2_sample_14221_relaxed.cif,0.08308686,K2MnH2_sample_14221,2.2,0.9797958971132712
CrystalLLM-gen,formula_CsNaTlF_sample_9925_relaxed.cif,0.016253162,-0.1518387599517253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaTlF_sample_9925_relaxed.cif,-1.2737156,CsNaTlF_sample_9925,1.0,0.0
CrystalLLM-gen,formula_CsYCuCl_sample_7463_relaxed.cif,1.0001239,-0.1537705780154859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsYCuCl_sample_7463_relaxed.cif,-1.3972211,CsYCuCl_sample_7463,1.25,0.4330127018922193
CrystalLLM-gen,formula_KAgBiBr_sample_23260_relaxed.cif,1.0003705,-0.5972204282924242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgBiBr_sample_23260_relaxed.cif,-0.26389664,KAgBiBr_sample_23260,1.5,0.5
CrystalLLM-gen,formula_CsRb2_sample_25448_relaxed.cif,0.0021176264,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRb2_sample_25448_relaxed.cif,,CsRb2_sample_25448,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_CsRbInCl_sample_12844_relaxed.cif,0.9950875,-0.3333933064615336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbInCl_sample_12844_relaxed.cif,-0.8661945,CsRbInCl_sample_12844,1.0,0.0
CrystalLLM-gen,formula_CsRbCeBr_sample_9434_relaxed.cif,-0.00090876967,-0.0112260031371372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbCeBr_sample_9434_relaxed.cif,-0.89501846,CsRbCeBr_sample_9434,1.0,0.0
CrystalLLM-gen,formula_CsYHgI_sample_6352_relaxed.cif,0.9924383,-0.0500061379596936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsYHgI_sample_6352_relaxed.cif,-0.81011224,CsYHgI_sample_6352,1.0,0.0
CrystalLLM-gen,formula_KAgAsCl_sample_27965_relaxed.cif,0.9983727,-0.6582771828390692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgAsCl_sample_27965_relaxed.cif,-0.8495536,KAgAsCl_sample_27965,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsRb_sample_19331_relaxed.cif,0.013766665,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRb_sample_19331_relaxed.cif,,CsRb_sample_19331,2.0,0.0
CrystalLLM-gen,formula_CsNaCeI_sample_27267_relaxed.cif,-2.4959445e-06,-0.3696277613597006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaCeI_sample_27267_relaxed.cif,-0.7699863,CsNaCeI_sample_27267,1.25,0.4330127018922193
CrystalLLM-gen,formula_KAgSbI_sample_19129_relaxed.cif,0.99756336,-0.0560573186755521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgSbI_sample_19129_relaxed.cif,-0.77926517,KAgSbI_sample_19129,1.75,0.82915619758885
CrystalLLM-gen,formula_CsMnFeCN_sample_25184_relaxed.cif,0.057461403,-1.6727362848326697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsMnFeCN_sample_25184_relaxed.cif,-1.6733356,CsMnFeCN_sample_25184,1.2,0.4000000000000001
CrystalLLM-gen,formula_K2NaCl3_sample_27575_relaxed.cif,0.03941863,-1.1938942106234136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2NaCl3_sample_27575_relaxed.cif,-0.35363388,K2NaCl3_sample_27575,1.2,0.4000000000000001
CrystalLLM-gen,formula_CsTaF_sample_1508_relaxed.cif,0.0005076602,-3.4128906556490444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTaF_sample_1508_relaxed.cif,-0.91566336,CsTaF_sample_1508,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CsNaLaCl_sample_1313_relaxed.cif,-0.0003797561,-0.3323638661111681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaLaCl_sample_1313_relaxed.cif,-1.7023246,CsNaLaCl_sample_1313,1.25,0.4330127018922193
CrystalLLM-gen,formula_KAgSbCl_sample_7368_relaxed.cif,0.9997605,-1.0091038025745918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgSbCl_sample_7368_relaxed.cif,-0.4535505,KAgSbCl_sample_7368,1.25,0.4330127018922193
CrystalLLM-gen,formula_K2LiClO_sample_119_relaxed.cif,0.0012610294,-1.0445773035624943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2LiClO_sample_119_relaxed.cif,-1.3633177,K2LiClO_sample_119,3.8,1.6
CrystalLLM-gen,formula_CsNbSe2_sample_10363_relaxed.cif,0.9976162,-0.3085154304013749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNbSe2_sample_10363_relaxed.cif,-1.2731282,CsNbSe2_sample_10363,2.5,1.118033988749895
CrystalLLM-gen,formula_CsPt2S_sample_6450_relaxed.cif,0.99897575,-0.0582736266191352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsPt2S_sample_6450_relaxed.cif,-1.1511912,CsPt2S_sample_6450,1.25,0.4330127018922193
CrystalLLM-gen,formula_KAgSe_sample_28411_relaxed.cif,0.0019536093,-1.2773735166346516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgSe_sample_28411_relaxed.cif,-0.6202742,KAgSe_sample_28411,2.0,0.0
CrystalLLM-gen,formula_CsLiNdF_sample_26622_relaxed.cif,1.0050591,-1.2278248070691438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiNdF_sample_26622_relaxed.cif,-2.337688,CsLiNdF_sample_26622,1.0,0.0
CrystalLLM-gen,formula_KAgAsBr_sample_14319_relaxed.cif,0.9979205,-0.255993305658923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgAsBr_sample_14319_relaxed.cif,-0.31075495,KAgAsBr_sample_14319,1.5,0.8660254037844386
CrystalLLM-gen,formula_CsScInI_sample_22051_relaxed.cif,0.0009792373,-0.2703826298186593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsScInI_sample_22051_relaxed.cif,-0.6429726,CsScInI_sample_22051,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsScTlCl_sample_20508_relaxed.cif,0.9786079,-0.6677105050928072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsScTlCl_sample_20508_relaxed.cif,-1.7683289,CsScTlCl_sample_20508,1.0,0.0
CrystalLLM-gen,formula_K2MgCl_sample_2493_relaxed.cif,-0.0016746297,-1.102415889743842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2MgCl_sample_2493_relaxed.cif,-1.0531895,K2MgCl_sample_2493,2.0,0.0
CrystalLLM-gen,formula_CsLiCeI_sample_14157_relaxed.cif,0.9931786,-0.6682988820088401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiCeI_sample_14157_relaxed.cif,-0.6365294,CsLiCeI_sample_14157,1.0,0.0
CrystalLLM-gen,formula_KAuBr_sample_15362_relaxed.cif,-0.0021728277,-2.194847659350557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAuBr_sample_15362_relaxed.cif,-0.7631624,KAuBr_sample_15362,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_CsNaPrI_sample_5338_relaxed.cif,0.009789091,-0.1661752504810198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaPrI_sample_5338_relaxed.cif,-0.81967664,CsNaPrI_sample_5338,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsRbBiI_sample_13951_relaxed.cif,-0.0004576929,-0.0960477438453078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbBiI_sample_13951_relaxed.cif,-0.5523268,CsRbBiI_sample_13951,1.0,0.0
CrystalLLM-gen,formula_KAgF_sample_19000_relaxed.cif,0.99826586,-0.064230211285471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgF_sample_19000_relaxed.cif,-0.98989904,KAgF_sample_19000,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CsNaH3O4_sample_11894_relaxed.cif,0.99854684,-1.6998517031356912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaH3O4_sample_11894_relaxed.cif,-1.3637228,CsNaH3O4_sample_11894,2.111111111111111,2.282515398241571
CrystalLLM-gen,formula_CsRbBiF_sample_13578_relaxed.cif,0.99934494,-0.0506524286799699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbBiF_sample_13578_relaxed.cif,-1.7416676,CsRbBiF_sample_13578,1.0,0.0
CrystalLLM-gen,formula_CsTiZnOF2_sample_4463_relaxed.cif,1.0039904,-0.2860759779346692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTiZnOF2_sample_4463_relaxed.cif,-2.8286202,CsTiZnOF2_sample_4463,1.3333333333333333,0.74535599249993
CrystalLLM-gen,formula_CsPtCl_sample_27310_relaxed.cif,0.99950874,-0.0489439789268048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsPtCl_sample_27310_relaxed.cif,-1.3635775,CsPtCl_sample_27310,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_K2AlS_sample_25471_relaxed.cif,0.9962282,-0.0344410542761965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2AlS_sample_25471_relaxed.cif,-1.3984078,K2AlS_sample_25471,1.0,0.0
CrystalLLM-gen,formula_CsVWO3_sample_3246_relaxed.cif,0.9984424,-0.049553834258936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsVWO3_sample_3246_relaxed.cif,-3.3735669,CsVWO3_sample_3246,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_K2SbAu3_sample_26625_relaxed.cif,0.9978353,-0.2213700536611012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2SbAu3_sample_26625_relaxed.cif,-0.3945325,K2SbAu3_sample_26625,3.0,0.816496580927726
CrystalLLM-gen,formula_CsTi2(CuSe2)2_sample_4739_relaxed.cif,0.9980539,-0.6994491067993873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTi2(CuSe2)2_sample_4739_relaxed.cif,-0.8644706,CsTi2(CuSe2)2_sample_4739,2.888888888888889,1.0999438818457405
CrystalLLM-gen,formula_CsRbYI_sample_27201_relaxed.cif,0.9945266,-0.1056455274739825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbYI_sample_27201_relaxed.cif,-0.88206196,CsRbYI_sample_27201,1.0,0.0
CrystalLLM-gen,formula_KBaAg2O_sample_25154_relaxed.cif,0.0021012165,-0.1780453216594138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBaAg2O_sample_25154_relaxed.cif,-0.9581039,KBaAg2O_sample_25154,1.4,0.4898979485566356
CrystalLLM-gen,formula_KBaBiO4_sample_3006_relaxed.cif,0.07724777,-0.0966706064497328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBaBiO4_sample_3006_relaxed.cif,-2.0534332,KBaBiO4_sample_3006,2.0,1.6903085094570331
CrystalLLM-gen,formula_KAgMoCl_sample_21804_relaxed.cif,0.999285,-0.7623149386472394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgMoCl_sample_21804_relaxed.cif,-0.690789,KAgMoCl_sample_21804,1.0,0.0
CrystalLLM-gen,formula_K2Ba(CdSb)2_sample_15430_relaxed.cif,0.0011747032,-0.1217440363807434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2Ba(CdSb)2_sample_15430_relaxed.cif,-0.5438033,K2Ba(CdSb)2_sample_15430,2.7142857142857144,0.6998542122237652
CrystalLLM-gen,formula_KAlSbO2_sample_24992_relaxed.cif,0.9978039,-0.5933891627107174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAlSbO2_sample_24992_relaxed.cif,-1.5290073,KAlSbO2_sample_24992,1.6,0.8
CrystalLLM-gen,formula_CsVAgS_sample_13307_relaxed.cif,0.99995494,-0.0494809102530659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsVAgS_sample_13307_relaxed.cif,0.8455472,CsVAgS_sample_13307,1.0,0.0
CrystalLLM-gen,formula_CsRbYF_sample_6940_relaxed.cif,-0.00036210567,-0.053424785289029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbYF_sample_6940_relaxed.cif,-2.30068,CsRbYF_sample_6940,1.0,0.0
CrystalLLM-gen,formula_CsNaGaF_sample_27214_relaxed.cif,0.9980061,-0.0663859566976064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaGaF_sample_27214_relaxed.cif,-1.6383585,CsNaGaF_sample_27214,1.25,0.4330127018922193
CrystalLLM-gen,formula_K2BiBr_sample_6910_relaxed.cif,0.9953821,-0.4829654911221666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2BiBr_sample_6910_relaxed.cif,-0.9898522,K2BiBr_sample_6910,1.5,0.5
CrystalLLM-gen,formula_CsRbSbCl_sample_19290_relaxed.cif,0.9979793,-0.3391200002281527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbSbCl_sample_19290_relaxed.cif,-1.0535394,CsRbSbCl_sample_19290,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsV3S4_sample_27159_relaxed.cif,0.000182949,-0.2868545953326673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsV3S4_sample_27159_relaxed.cif,-1.2762216,CsV3S4_sample_27159,4.25,1.5612494995995996
CrystalLLM-gen,formula_KAgBiI_sample_19254_relaxed.cif,0.99664307,-0.1375591357506669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgBiI_sample_19254_relaxed.cif,-0.7267251,KAgBiI_sample_19254,1.75,0.82915619758885
CrystalLLM-gen,formula_CsRbAsF_sample_4264_relaxed.cif,0.9988054,-0.4204001226831317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbAsF_sample_4264_relaxed.cif,-1.6206723,CsRbAsF_sample_4264,1.0,0.0
CrystalLLM-gen,formula_CsKYF_sample_28360_relaxed.cif,0.0003988482,-0.0363595868367644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsKYF_sample_28360_relaxed.cif,-2.587147,CsKYF_sample_28360,1.0,0.0
CrystalLLM-gen,formula_KBaLaWO_sample_16893_relaxed.cif,0.0034146383,-0.6911716575664996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBaLaWO_sample_16893_relaxed.cif,-1.4162861,KBaLaWO_sample_16893,1.4,0.8000000000000002
CrystalLLM-gen,formula_CsNaErCl_sample_3221_relaxed.cif,-0.00085491315,-0.8275273257522255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaErCl_sample_3221_relaxed.cif,-1.6678087,CsNaErCl_sample_3221,1.0,0.0
CrystalLLM-gen,formula_KAsF_sample_6208_relaxed.cif,0.4935343,-0.2827294023079832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAsF_sample_6208_relaxed.cif,-2.027513,KAsF_sample_6208,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CsVSe2_sample_14274_relaxed.cif,0.996588,-0.6424368870568891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsVSe2_sample_14274_relaxed.cif,-1.1435791,CsVSe2_sample_14274,2.25,0.82915619758885
CrystalLLM-gen,formula_CsScTlI_sample_20174_relaxed.cif,-0.00023204461,-0.2740867275668282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsScTlI_sample_20174_relaxed.cif,-0.6723707,CsScTlI_sample_20174,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsMn2Te_sample_6302_relaxed.cif,-0.0008224994,-0.0293924487036174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsMn2Te_sample_6302_relaxed.cif,0.032859668,CsMn2Te_sample_6302,2.0,0.0
CrystalLLM-gen,formula_K2AsBr_sample_28842_relaxed.cif,0.99064946,-0.5008679803176759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2AsBr_sample_28842_relaxed.cif,-0.2668254,K2AsBr_sample_28842,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsRbMnF_sample_17251_relaxed.cif,-0.00034152344,-0.0432395562552323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbMnF_sample_17251_relaxed.cif,-1.6005453,CsRbMnF_sample_17251,1.0,0.0
CrystalLLM-gen,formula_CsLiCl2_sample_28760_relaxed.cif,0.99960506,-0.9165059159691136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiCl2_sample_28760_relaxed.cif,-1.9272623,CsLiCl2_sample_28760,2.25,0.82915619758885
CrystalLLM-gen,formula_CsTlHgBr_sample_22820_relaxed.cif,0.9966823,-0.039741230334392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTlHgBr_sample_22820_relaxed.cif,-0.8483319,CsTlHgBr_sample_22820,1.0,0.0
CrystalLLM-gen,formula_CsMnCl_sample_19319_relaxed.cif,0.9448036,-0.0698862741298728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsMnCl_sample_19319_relaxed.cif,-0.59206885,CsMnCl_sample_19319,1.0,0.0
CrystalLLM-gen,formula_CsNaAsO3_sample_12880_relaxed.cif,0.9962069,-0.1554213597242806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaAsO3_sample_12880_relaxed.cif,-2.0576713,CsNaAsO3_sample_12880,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Dy2Co_sample_29728_relaxed.cif,-0.0014898591,-3.2715935749848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_Dy2Co_sample_29728_relaxed.cif,-0.16999519,Dy2Co_sample_29728,5.333333333333333,1.8856180831641267
CrystalLLM-gen,formula_K2AgF2_sample_17844_relaxed.cif,0.9934348,-0.8617693033015299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2AgF2_sample_17844_relaxed.cif,-1.6773913,K2AgF2_sample_17844,2.0,0.6324555320336759
CrystalLLM-gen,formula_GdIn2Rh_sample_27552_relaxed.cif,-0.000663694,-2.986605311718108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_GdIn2Rh_sample_27552_relaxed.cif,-0.43556347,GdIn2Rh_sample_27552,4.0,2.449489742783178
CrystalLLM-gen,formula_K2LiPb2_sample_13890_relaxed.cif,0.9976593,-0.0683237589341976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2LiPb2_sample_13890_relaxed.cif,-0.21287839,K2LiPb2_sample_13890,1.8,0.4000000000000001
CrystalLLM-gen,formula_CsRbYCl_sample_6123_relaxed.cif,0.008515611,-0.036174549868079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbYCl_sample_6123_relaxed.cif,-1.4564265,CsRbYCl_sample_6123,1.0,0.0
CrystalLLM-gen,formula_KBaCeBiO_sample_17348_relaxed.cif,0.0015801713,-0.4204819024814376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBaCeBiO_sample_17348_relaxed.cif,-2.2625823,KBaCeBiO_sample_17348,1.2,0.4
CrystalLLM-gen,formula_CsNaErF_sample_11380_relaxed.cif,-0.0004014857,-0.3793162390231989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaErF_sample_11380_relaxed.cif,-2.1703196,CsNaErF_sample_11380,1.0,0.0
CrystalLLM-gen,formula_CsYTlI_sample_19803_relaxed.cif,0.99661636,-0.1353073653753619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsYTlI_sample_19803_relaxed.cif,-0.83831656,CsYTlI_sample_19803,1.0,0.0
CrystalLLM-gen,formula_CsLiCeF_sample_10543_relaxed.cif,0.0015257262,-0.7078329011846659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiCeF_sample_10543_relaxed.cif,-2.02342,CsLiCeF_sample_10543,1.0,0.0
CrystalLLM-gen,formula_CsVSe_sample_14155_relaxed.cif,1.0039308,-0.1691209241819309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsVSe_sample_14155_relaxed.cif,-1.3098648,CsVSe_sample_14155,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_K2Cu4S3_sample_13667_relaxed.cif,1.0003026,-1.2597749553449435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2Cu4S3_sample_13667_relaxed.cif,-0.6760565,K2Cu4S3_sample_13667,3.7777777777777777,1.7497795275581802
CrystalLLM-gen,formula_CsLiNdCl_sample_4602_relaxed.cif,1.0024797,-0.0414234169897606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiNdCl_sample_4602_relaxed.cif,-1.2509396,CsLiNdCl_sample_4602,1.0,0.0
CrystalLLM-gen,formula_CsSbCl_sample_5283_relaxed.cif,0.9989039,-0.0431600875586731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsSbCl_sample_5283_relaxed.cif,-1.0909344,CsSbCl_sample_5283,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_KAgAuCl_sample_26833_relaxed.cif,0.99959457,-0.0760590700528807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgAuCl_sample_26833_relaxed.cif,-0.38047367,KAgAuCl_sample_26833,1.5,0.5
CrystalLLM-gen,formula_CsTlHgF_sample_5744_relaxed.cif,1.0202401,-0.7388651263534659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTlHgF_sample_5744_relaxed.cif,-1.2087905,CsTlHgF_sample_5744,1.5,0.5
CrystalLLM-gen,formula_K2InCl_sample_23156_relaxed.cif,0.9963825,-0.3511721235915586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2InCl_sample_23156_relaxed.cif,-0.89492536,K2InCl_sample_23156,1.5,0.8660254037844386
CrystalLLM-gen,formula_CsUAgSe2_sample_14834_relaxed.cif,0.9981526,-0.5061413157027962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsUAgSe2_sample_14834_relaxed.cif,-0.8299303,CsUAgSe2_sample_14834,1.0,0.0
CrystalLLM-gen,formula_CsNaEuCl_sample_14032_relaxed.cif,0.0035557896,-0.662014024011822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaEuCl_sample_14032_relaxed.cif,-1.6503174,CsNaEuCl_sample_14032,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsNaWO_sample_16660_relaxed.cif,0.9982586,-0.2397688073992531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaWO_sample_16660_relaxed.cif,1.2587245,CsNaWO_sample_16660,1.75,1.299038105676658
CrystalLLM-gen,formula_CsNbBO2F_sample_15607_relaxed.cif,-0.0006738603,-1.0456474600693817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNbBO2F_sample_15607_relaxed.cif,-2.2793856,CsNbBO2F_sample_15607,2.5,1.5
CrystalLLM-gen,formula_KAgF2_sample_23201_relaxed.cif,-0.0002358295,-0.8435185265411708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgF2_sample_23201_relaxed.cif,-1.7893194,KAgF2_sample_23201,2.5,0.5
CrystalLLM-gen,formula_K2BP_sample_13440_relaxed.cif,0.99868464,-0.4155918769271577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2BP_sample_13440_relaxed.cif,-0.20591177,K2BP_sample_13440,2.0,1.224744871391589
CrystalLLM-gen,formula_KBaNb2O2_sample_5194_relaxed.cif,0.00078074634,-0.1419604632492338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBaNb2O2_sample_5194_relaxed.cif,-1.6039052,KBaNb2O2_sample_5194,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_K2BaCl5_sample_15326_relaxed.cif,1.0021244,-0.6614502836865613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2BaCl5_sample_15326_relaxed.cif,-2.4266212,K2BaCl5_sample_15326,4.0,1.224744871391589
CrystalLLM-gen,formula_CsRbSbI_sample_22680_relaxed.cif,-0.0008790083,-0.1067756159630942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbSbI_sample_22680_relaxed.cif,-0.76591074,CsRbSbI_sample_22680,1.0,0.0
CrystalLLM-gen,formula_K2In3_sample_4698_relaxed.cif,0.99495125,-0.0475516420605874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2In3_sample_4698_relaxed.cif,-0.06283995,K2In3_sample_4698,2.0,0.6324555320336759
CrystalLLM-gen,formula_CsNbF_sample_20346_relaxed.cif,-0.0012255386,-4.639823917012017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNbF_sample_20346_relaxed.cif,-0.76292896,CsNbF_sample_20346,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CsTiCl2_sample_10518_relaxed.cif,0.00013605505,-0.593012592236498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTiCl2_sample_10518_relaxed.cif,-1.8037083,CsTiCl2_sample_10518,1.75,0.82915619758885
CrystalLLM-gen,formula_CsNaSbBr_sample_5961_relaxed.cif,-0.000819277,-0.5781925371907751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaSbBr_sample_5961_relaxed.cif,-0.8744172,CsNaSbBr_sample_5961,1.5,0.5
CrystalLLM-gen,formula_CsRbTlCl_sample_3564_relaxed.cif,0.0061435066,-0.3368202911113888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbTlCl_sample_3564_relaxed.cif,-1.2087456,CsRbTlCl_sample_3564,1.5,0.8660254037844386
CrystalLLM-gen,formula_CsLiLaCl_sample_25573_relaxed.cif,-0.0018284358,-0.0578708451129794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiLaCl_sample_25573_relaxed.cif,-1.3380035,CsLiLaCl_sample_25573,1.0,0.0
CrystalLLM-gen,formula_CsRbTmCl_sample_5030_relaxed.cif,-0.0009878166,-0.0044904400845312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbTmCl_sample_5030_relaxed.cif,-1.561434,CsRbTmCl_sample_5030,1.0,0.0
CrystalLLM-gen,formula_CsSnF_sample_19613_relaxed.cif,1.0039568,-0.9266680593400356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsSnF_sample_19613_relaxed.cif,-1.6369632,CsSnF_sample_19613,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CsRbVCl_sample_19871_relaxed.cif,0.98700833,-0.1756832227300788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbVCl_sample_19871_relaxed.cif,-0.96907127,CsRbVCl_sample_19871,1.0,0.0
CrystalLLM-gen,formula_KBaFeSe3_sample_24019_relaxed.cif,-0.0006717406,-0.1266903229302031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBaFeSe3_sample_24019_relaxed.cif,-1.3594054,KBaFeSe3_sample_24019,2.5,1.8027756377319946
CrystalLLM-gen,formula_KBaEuWO_sample_16978_relaxed.cif,0.00037987158,-0.9662463115818822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KBaEuWO_sample_16978_relaxed.cif,-1.8356869,KBaEuWO_sample_16978,1.6,0.8
CrystalLLM-gen,formula_CsNaBiF_sample_24154_relaxed.cif,1.0008866,-1.3274989570984497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaBiF_sample_24154_relaxed.cif,-1.5130761,CsNaBiF_sample_24154,1.0,0.0
CrystalLLM-gen,formula_CsLiPrBr_sample_13831_relaxed.cif,0.9978306,-0.3586046478126972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiPrBr_sample_13831_relaxed.cif,-0.9897052,CsLiPrBr_sample_13831,1.0,0.0
CrystalLLM-gen,formula_CsTlBiBr_sample_1456_relaxed.cif,0.9980438,-0.3614730035539306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTlBiBr_sample_1456_relaxed.cif,-0.73814106,CsTlBiBr_sample_1456,1.25,0.4330127018922193
CrystalLLM-gen,formula_K2Tl2As_sample_1444_relaxed.cif,0.0009479821,-0.4840332758149844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2Tl2As_sample_1444_relaxed.cif,0.67147243,K2Tl2As_sample_1444,2.4,2.33238075793812
CrystalLLM-gen,formula_HoNiBi_sample_8421_relaxed.cif,0.008255068,-6.595605863116505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_HoNiBi_sample_8421_relaxed.cif,-0.6284006,HoNiBi_sample_8421,5.333333333333333,1.8856180831641267
CrystalLLM-gen,formula_CsLiYCl_sample_23646_relaxed.cif,0.9988017,-1.6682210353356608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiYCl_sample_23646_relaxed.cif,-1.2797618,CsLiYCl_sample_23646,1.0,0.0
CrystalLLM-gen,formula_CsRbBiBr_sample_27746_relaxed.cif,0.99653256,-0.3165811868909708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbBiBr_sample_27746_relaxed.cif,-0.8749379,CsRbBiBr_sample_27746,1.25,0.4330127018922193
CrystalLLM-gen,formula_K2NiF_sample_8219_relaxed.cif,1.0090177,-0.0535127868938646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2NiF_sample_8219_relaxed.cif,-1.0681303,K2NiF_sample_8219,1.0,0.0
CrystalLLM-gen,formula_CsSmS_sample_17106_relaxed.cif,-0.00065822527,-7.63173032895064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsSmS_sample_17106_relaxed.cif,-0.27853703,CsSmS_sample_17106,6.0,0.0
CrystalLLM-gen,formula_CsNaPrF_sample_8629_relaxed.cif,-0.00039896742,-0.0772707719587319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaPrF_sample_8629_relaxed.cif,-2.4828014,CsNaPrF_sample_8629,1.25,0.4330127018922193
CrystalLLM-gen,formula_K2Ag2SCl2_sample_6557_relaxed.cif,0.99828947,-1.4255301188908691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2Ag2SCl2_sample_6557_relaxed.cif,-0.7769247,K2Ag2SCl2_sample_6557,1.4285714285714286,0.7284313590846835
CrystalLLM-gen,formula_CsTlSbI_sample_4691_relaxed.cif,0.99719906,-0.308154886497217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTlSbI_sample_4691_relaxed.cif,-0.8495766,CsTlSbI_sample_4691,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsLiMoCl_sample_6376_relaxed.cif,0.024505854,-1.6009015532756368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiMoCl_sample_6376_relaxed.cif,-0.00040368736,CsLiMoCl_sample_6376,1.0,0.0
CrystalLLM-gen,formula_CsNaTlBr_sample_14639_relaxed.cif,0.9916111,-0.5726073058842267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaTlBr_sample_14639_relaxed.cif,-1.0323578,CsNaTlBr_sample_14639,1.0,0.0
CrystalLLM-gen,formula_KAgPdF_sample_7231_relaxed.cif,0.00086762384,-0.3065052594599471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAgPdF_sample_7231_relaxed.cif,-0.93212736,KAgPdF_sample_7231,1.5,0.5
CrystalLLM-gen,formula_K2Sn_sample_19568_relaxed.cif,0.99913526,-0.0778214649456181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2Sn_sample_19568_relaxed.cif,0.09840068,K2Sn_sample_19568,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_CsTlO_sample_11869_relaxed.cif,-0.0035608485,-0.5294895189748614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTlO_sample_11869_relaxed.cif,-1.019715,CsTlO_sample_11869,2.0,0.0
CrystalLLM-gen,formula_CsLiVO_sample_3025_relaxed.cif,0.99855924,-0.3292118514376226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiVO_sample_3025_relaxed.cif,-1.3236578,CsLiVO_sample_3025,1.25,0.4330127018922193
CrystalLLM-gen,formula_K2PdF_sample_28501_relaxed.cif,-0.0009980947,-0.548474362843219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2PdF_sample_28501_relaxed.cif,-0.7249886,K2PdF_sample_28501,1.5,0.8660254037844386
CrystalLLM-gen,formula_KAg3S2_sample_27426_relaxed.cif,0.9991412,-1.0611167271342856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_KAg3S2_sample_27426_relaxed.cif,-0.48021007,KAg3S2_sample_27426,2.0,0.816496580927726
CrystalLLM-gen,formula_CsLiI3_sample_1687_relaxed.cif,-0.0031868368,-0.3043506273635739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiI3_sample_1687_relaxed.cif,-0.7632805,CsLiI3_sample_1687,2.4,1.8547236990991407
CrystalLLM-gen,formula_CsNaAsCl_sample_12190_relaxed.cif,-0.0025561415,-0.8924353995588553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaAsCl_sample_12190_relaxed.cif,-1.0569634,CsNaAsCl_sample_12190,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsTlF2_sample_7251_relaxed.cif,-0.0007662773,-1.2577804731588376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTlF2_sample_7251_relaxed.cif,-2.3930488,CsTlF2_sample_7251,4.0,0.0
CrystalLLM-gen,formula_CsNaWO2F_sample_24313_relaxed.cif,0.99922895,-0.2420285818453474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaWO2F_sample_24313_relaxed.cif,-2.0522413,CsNaWO2F_sample_24313,1.5,0.5
CrystalLLM-gen,formula_CsLiTlBr_sample_6544_relaxed.cif,0.9945338,-1.0260962082346905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsLiTlBr_sample_6544_relaxed.cif,-0.97117615,CsLiTlBr_sample_6544,1.0,0.0
CrystalLLM-gen,formula_CsTlAsCl_sample_2019_relaxed.cif,0.99476933,-0.9187518310662118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTlAsCl_sample_2019_relaxed.cif,-0.94893897,CsTlAsCl_sample_2019,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsMnHClO_sample_7782_relaxed.cif,1.0001582,-10.504411507217329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsMnHClO_sample_7782_relaxed.cif,-1.3819913,CsMnHClO_sample_7782,2.4,1.9595917942265424
CrystalLLM-gen,formula_CsTiI_sample_11854_relaxed.cif,0.0009902455,-0.2791031615987983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsTiI_sample_11854_relaxed.cif,-0.1298785,CsTiI_sample_11854,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_CsNaTlI_sample_8374_relaxed.cif,0.30662376,-0.0375971141311034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsNaTlI_sample_8374_relaxed.cif,-1.0001312,CsNaTlI_sample_8374,1.0,0.0
CrystalLLM-gen,formula_CsRbAsI_sample_23558_relaxed.cif,0.9941046,-0.1950634657301326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbAsI_sample_23558_relaxed.cif,-0.6380418,CsRbAsI_sample_23558,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsRbGdCl_sample_27951_relaxed.cif,-0.0006020479,-0.014261860898552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsRbGdCl_sample_27951_relaxed.cif,-1.6076851,CsRbGdCl_sample_27951,1.0,0.0
CrystalLLM-gen,formula_CsKYCl_sample_29366_relaxed.cif,0.012408227,-0.2269567125385731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_CsKYCl_sample_29366_relaxed.cif,-1.5608382,CsKYCl_sample_29366,1.0,0.0
CrystalLLM-gen,formula_K2AsF_sample_13661_relaxed.cif,0.99836934,-2.7882792897809114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part0/formula_K2AsF_sample_13661_relaxed.cif,-1.9908931,K2AsF_sample_13661,5.0,3.082207001484488
CrystalLLM-gen,formula_BaSmReO_sample_7330_relaxed.cif,0.003468722,-1.176823575361036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSmReO_sample_7330_relaxed.cif,-2.4271736,BaSmReO_sample_7330,1.0,0.0
CrystalLLM-gen,formula_BaLaIrO3_sample_26216_relaxed.cif,-0.00071948767,-0.3357917191590464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaIrO3_sample_26216_relaxed.cif,-2.3906853,BaLaIrO3_sample_26216,2.5,1.5
CrystalLLM-gen,formula_BaCeNbO_sample_26778_relaxed.cif,0.00057324395,-1.08771369878292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCeNbO_sample_26778_relaxed.cif,-4.2685394,BaCeNbO_sample_26778,1.25,0.4330127018922193
CrystalLLM-gen,formula_BaCuF4_sample_192_relaxed.cif,0.00064606965,-2.7868488541557146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCuF4_sample_192_relaxed.cif,-2.700453,BaCuF4_sample_192,2.1666666666666665,1.4624940645653537
CrystalLLM-gen,formula_BaBiS2O_sample_15513_relaxed.cif,0.00024874136,-0.0493275907791075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaBiS2O_sample_15513_relaxed.cif,-1.9952445,BaBiS2O_sample_15513,1.4,0.4898979485566356
CrystalLLM-gen,formula_BaNaMoO_sample_13660_relaxed.cif,1.0017998,-0.58153902865589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNaMoO_sample_13660_relaxed.cif,-1.4557525,BaNaMoO_sample_13660,1.5,0.8660254037844386
CrystalLLM-gen,formula_BaPrFe2O5_sample_8844_relaxed.cif,1.0002892,-0.5623327694153408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPrFe2O5_sample_8844_relaxed.cif,-2.4195695,BaPrFe2O5_sample_8844,2.2222222222222223,1.227262335243029
CrystalLLM-gen,formula_BaCd_sample_22429_relaxed.cif,-0.0015456118,-0.5121474079536416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCd_sample_22429_relaxed.cif,-0.33855033,BaCd_sample_22429,4.0,0.0
CrystalLLM-gen,formula_BaSmNiO2_sample_16664_relaxed.cif,-0.000378903,-2.089073589631812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSmNiO2_sample_16664_relaxed.cif,-3.0728362,BaSmNiO2_sample_16664,2.0,0.6324555320336759
CrystalLLM-gen,formula_BaPrMnO3_sample_21012_relaxed.cif,-0.0007186681,-2.7981368428251256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPrMnO3_sample_21012_relaxed.cif,-2.5796247,BaPrMnO3_sample_21012,1.6666666666666667,0.74535599249993
CrystalLLM-gen,formula_Ba2ErO2_sample_6916_relaxed.cif,-0.0007720031,-0.1337692704697962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2ErO2_sample_6916_relaxed.cif,-3.1043825,Ba2ErO2_sample_6916,1.0,0.0
CrystalLLM-gen,formula_Ba2Zr(RuO)2_sample_25745_relaxed.cif,-0.0006293431,-8.067085781012354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2Zr(RuO)2_sample_25745_relaxed.cif,-2.3674645,Ba2Zr(RuO)2_sample_25745,3.142857142857143,2.8499910490371434
CrystalLLM-gen,formula_BaCaI_sample_12661_relaxed.cif,-0.0023456104,-0.0090122665329772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaI_sample_12661_relaxed.cif,-0.9160445,BaCaI_sample_12661,1.0,0.0
CrystalLLM-gen,formula_Ba2MgSn2_sample_7396_relaxed.cif,0.00081460923,-0.0694798392514159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2MgSn2_sample_7396_relaxed.cif,-0.47570413,Ba2MgSn2_sample_7396,1.2,0.4
CrystalLLM-gen,formula_Ba2LuO2_sample_5618_relaxed.cif,-0.00096668303,-2.6994006523518266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2LuO2_sample_5618_relaxed.cif,-1.9442201,Ba2LuO2_sample_5618,4.0,0.0
CrystalLLM-gen,formula_BaPrSbO_sample_26027_relaxed.cif,-0.0012522936,-2.668056497690677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPrSbO_sample_26027_relaxed.cif,-1.8005471,BaPrSbO_sample_26027,2.0,0.7071067811865476
CrystalLLM-gen,formula_BaSrCaWO_sample_13272_relaxed.cif,-0.00017879903,-0.5194256643094828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCaWO_sample_13272_relaxed.cif,-1.1220417,BaSrCaWO_sample_13272,1.6,0.8
CrystalLLM-gen,formula_Ba2Zr(WO)2_sample_16439_relaxed.cif,-0.00045173615,-4.036049159678064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2Zr(WO)2_sample_16439_relaxed.cif,-2.2510412,Ba2Zr(WO)2_sample_16439,3.0,1.8516401995451028
CrystalLLM-gen,formula_BaCuPO3_sample_4671_relaxed.cif,0.9996959,-1.0152496017866743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCuPO3_sample_4671_relaxed.cif,-2.1114898,BaCuPO3_sample_4671,1.5,0.5
CrystalLLM-gen,formula_BaLa(CuO)2_sample_21684_relaxed.cif,-0.0020610392,-0.1920676110078999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLa(CuO)2_sample_21684_relaxed.cif,-1.61695,BaLa(CuO)2_sample_21684,2.3333333333333335,1.699673171197595
CrystalLLM-gen,formula_BaCaEuWO_sample_4373_relaxed.cif,0.21629901,-0.6552861519116733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaEuWO_sample_4373_relaxed.cif,-0.7868041,BaCaEuWO_sample_4373,1.6,0.8
CrystalLLM-gen,formula_Ba3SrTl2Cu2HgO8_sample_14496_relaxed.cif,-0.0022626221,-4.213546969713275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3SrTl2Cu2HgO8_sample_14496_relaxed.cif,-1.3489274,Ba3SrTl2Cu2HgO8_sample_14496,1.9411764705882353,0.8724939396583132
CrystalLLM-gen,formula_BaLa2TaCuO7_sample_6010_relaxed.cif,0.9994551,-1.3160302609948609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLa2TaCuO7_sample_6010_relaxed.cif,-3.2212815,BaLa2TaCuO7_sample_6010,3.1666666666666665,1.863389981249825
CrystalLLM-gen,formula_BaSrCeNbO_sample_14223_relaxed.cif,-0.0006118119,-1.1785124527107809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCeNbO_sample_14223_relaxed.cif,-1.3590255,BaSrCeNbO_sample_14223,1.2,0.4
CrystalLLM-gen,formula_BaEuNbSnO_sample_24794_relaxed.cif,-0.00069542974,-0.3842768685558213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuNbSnO_sample_24794_relaxed.cif,-2.8588808,BaEuNbSnO_sample_24794,1.0,0.0
CrystalLLM-gen,formula_BaSr3Zr2O8_sample_21513_relaxed.cif,0.99902344,-1.0242882788686465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSr3Zr2O8_sample_21513_relaxed.cif,-3.51994,BaSr3Zr2O8_sample_21513,2.857142857142857,1.7261494247992246
CrystalLLM-gen,formula_BaCaLa2(SbO3)2_sample_10664_relaxed.cif,0.9988136,-0.442726400328876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaLa2(SbO3)2_sample_10664_relaxed.cif,-2.6921937,BaCaLa2(SbO3)2_sample_10664,2.25,0.924211375534118
CrystalLLM-gen,formula_BaEuPdO2_sample_7704_relaxed.cif,0.3121582,-0.718004039382525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuPdO2_sample_7704_relaxed.cif,-2.1975517,BaEuPdO2_sample_7704,2.2,0.7483314773547882
CrystalLLM-gen,formula_BaLiOsO3_sample_3310_relaxed.cif,0.99841356,-0.1621372162231072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLiOsO3_sample_3310_relaxed.cif,-3.0452962,BaLiOsO3_sample_3310,1.5,0.5
CrystalLLM-gen,formula_BaSr2I5_sample_8882_relaxed.cif,0.9965372,-0.3850248480296142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSr2I5_sample_8882_relaxed.cif,-1.792743,BaSr2I5_sample_8882,2.375,1.5761900266148114
CrystalLLM-gen,formula_BaLaCuBO3_sample_28396_relaxed.cif,0.9996413,-0.156085468027372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaCuBO3_sample_28396_relaxed.cif,-2.4769526,BaLaCuBO3_sample_28396,2.0,1.3093073414159542
CrystalLLM-gen,formula_Ba2GeO_sample_19339_relaxed.cif,0.9790832,-0.1570540496432291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2GeO_sample_19339_relaxed.cif,-3.0984666,Ba2GeO_sample_19339,1.0,0.0
CrystalLLM-gen,formula_Ba2CoO2_sample_14283_relaxed.cif,-6.698072e-06,-3.967341575081762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2CoO2_sample_14283_relaxed.cif,-1.2862046,Ba2CoO2_sample_14283,2.6,1.2000000000000002
CrystalLLM-gen,formula_BaAlAs_sample_10158_relaxed.cif,0.11981169,-5.685420691885744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaAlAs_sample_10158_relaxed.cif,-1.4280943,BaAlAs_sample_10158,6.666666666666667,0.4714045207910317
CrystalLLM-gen,formula_BaLaZnO2_sample_25179_relaxed.cif,0.99731016,-0.6162074549810581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaZnO2_sample_25179_relaxed.cif,-2.4287271,BaLaZnO2_sample_25179,2.6,1.9595917942265426
CrystalLLM-gen,formula_BaSrBiO2_sample_11577_relaxed.cif,1.0095531,-0.6170055894558886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrBiO2_sample_11577_relaxed.cif,-2.1442263,BaSrBiO2_sample_11577,2.8,1.469693845669907
CrystalLLM-gen,formula_BaLiOsO_sample_29661_relaxed.cif,-0.0018390343,-2.7058325422545875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLiOsO_sample_29661_relaxed.cif,-1.6319567,BaLiOsO_sample_29661,1.25,0.4330127018922193
CrystalLLM-gen,formula_BaGaSi_sample_22277_relaxed.cif,0.00058595464,-7.314779479523931e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaGaSi_sample_22277_relaxed.cif,-0.4377203,BaGaSi_sample_22277,6.0,4.242640687119285
CrystalLLM-gen,formula_BaLaFeCoO3_sample_13178_relaxed.cif,0.9908,-0.8951774015486544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaFeCoO3_sample_13178_relaxed.cif,-2.1214414,BaLaFeCoO3_sample_13178,2.2857142857142856,1.2777531299998797
CrystalLLM-gen,formula_BaLaMnO2_sample_22304_relaxed.cif,-0.0010405853,-1.6919151786194615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaMnO2_sample_22304_relaxed.cif,-2.1601372,BaLaMnO2_sample_22304,2.4,1.019803902718557
CrystalLLM-gen,formula_BaNdCoS2_sample_11690_relaxed.cif,6.429851e-05,-0.6346650557065371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNdCoS2_sample_11690_relaxed.cif,-1.6221693,BaNdCoS2_sample_11690,2.8,1.9390719429665317
CrystalLLM-gen,formula_BaCuO2_sample_20375_relaxed.cif,0.00033833086,-1.2309704291411334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCuO2_sample_20375_relaxed.cif,-1.5275185,BaCuO2_sample_20375,1.5,0.5
CrystalLLM-gen,formula_BaCaEu2(BiO3)2_sample_26977_relaxed.cif,-0.0014403127,-0.3864124916364391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaEu2(BiO3)2_sample_26977_relaxed.cif,-2.5407581,BaCaEu2(BiO3)2_sample_26977,3.1666666666666665,0.6871842709362768
CrystalLLM-gen,formula_BaNaTiO3_sample_22326_relaxed.cif,0.99888766,-0.741261639003448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNaTiO3_sample_22326_relaxed.cif,-2.9687104,BaNaTiO3_sample_22326,2.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_Ba3LaF7_sample_26590_relaxed.cif,0.99975574,-0.4152649107349268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3LaF7_sample_26590_relaxed.cif,-3.973003,Ba3LaF7_sample_26590,4.090909090909091,2.2745447278539643
CrystalLLM-gen,formula_Ba2NiO2_sample_26755_relaxed.cif,-3.8795173e-05,-0.5888339246547011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2NiO2_sample_26755_relaxed.cif,-0.8253819,Ba2NiO2_sample_26755,4.2,0.39999999999999997
CrystalLLM-gen,formula_BaSrCeO3_sample_12288_relaxed.cif,-0.0017131045,-0.7938887991865212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCeO3_sample_12288_relaxed.cif,-3.3139842,BaSrCeO3_sample_12288,2.1666666666666665,1.0671873729054748
CrystalLLM-gen,formula_BaPrCoS2_sample_21974_relaxed.cif,2.770871e-05,-0.6545767545253649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPrCoS2_sample_21974_relaxed.cif,-1.61846,BaPrCoS2_sample_21974,2.8,1.9390719429665317
CrystalLLM-gen,formula_BaLaCoO3_sample_10171_relaxed.cif,0.001091484,-1.6906583482594773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaCoO3_sample_10171_relaxed.cif,-2.8119695,BaLaCoO3_sample_10171,2.0,1.1547005383792515
CrystalLLM-gen,formula_Ba3SrNd2Ir2O11_sample_24920_relaxed.cif,0.00090708584,-0.1044396934895481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3SrNd2Ir2O11_sample_24920_relaxed.cif,-2.6793134,Ba3SrNd2Ir2O11_sample_24920,2.8947368421052633,2.245339895547531
CrystalLLM-gen,formula_BaSrCaCu2HgO3_sample_18129_relaxed.cif,-0.0008672103,-0.6157727004784922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCaCu2HgO3_sample_18129_relaxed.cif,-1.9090319,BaSrCaCu2HgO3_sample_18129,3.2222222222222223,1.8724777273725242
CrystalLLM-gen,formula_BaNaCeBiO_sample_9308_relaxed.cif,0.0023404732,-0.1793190653606441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNaCeBiO_sample_9308_relaxed.cif,-2.266158,BaNaCeBiO_sample_9308,1.2,0.4
CrystalLLM-gen,formula_Ba2TiMn2O2_sample_24608_relaxed.cif,-0.0013730153,-2.9146576488339377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2TiMn2O2_sample_24608_relaxed.cif,-2.2397907,Ba2TiMn2O2_sample_24608,1.5714285714285714,0.7284313590846835
CrystalLLM-gen,formula_BaLaEuNbO_sample_20661_relaxed.cif,0.004153155,-0.8167680334922288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaEuNbO_sample_20661_relaxed.cif,-1.7080605,BaLaEuNbO_sample_20661,1.0,0.0
CrystalLLM-gen,formula_BaFeO_sample_10969_relaxed.cif,0.00020249933,-1.1720347891218081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaFeO_sample_10969_relaxed.cif,-1.5200745,BaFeO_sample_10969,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_BaGaH_sample_20096_relaxed.cif,-0.00055195764,-1.383947982681484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaGaH_sample_20096_relaxed.cif,-0.51552093,BaGaH_sample_20096,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_BaSrCa_sample_15918_relaxed.cif,-0.0020867363,-0.0509819259341683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCa_sample_15918_relaxed.cif,-0.098631434,BaSrCa_sample_15918,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_BaCaOsO_sample_13210_relaxed.cif,0.0006695166,-0.9839703231169316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaOsO_sample_13210_relaxed.cif,-2.8592775,BaCaOsO_sample_13210,1.0,0.0
CrystalLLM-gen,formula_BaNaPrWO_sample_19251_relaxed.cif,0.00026270747,-0.8819931229942908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNaPrWO_sample_19251_relaxed.cif,-1.3939489,BaNaPrWO_sample_19251,1.2,0.4
CrystalLLM-gen,formula_BaLaCoS2_sample_12509_relaxed.cif,0.0011246763,-0.5227025251077891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaCoS2_sample_12509_relaxed.cif,-1.8188894,BaLaCoS2_sample_12509,2.4,1.4966629547095764
CrystalLLM-gen,formula_BaEuMoO_sample_29512_relaxed.cif,-0.0016365126,-0.1975229140501604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuMoO_sample_29512_relaxed.cif,-4.3104753,BaEuMoO_sample_29512,1.5,0.8660254037844386
CrystalLLM-gen,formula_BaEuZrO3_sample_19127_relaxed.cif,-0.0006676316,-1.298823584678434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuZrO3_sample_19127_relaxed.cif,-3.0833693,BaEuZrO3_sample_19127,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_BaGaN_sample_11015_relaxed.cif,1.0002524,-1.3756841947054022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaGaN_sample_11015_relaxed.cif,-0.2508754,BaGaN_sample_11015,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Ba2Cu2IO3_sample_9801_relaxed.cif,0.00024015084,-6.195455550397226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2Cu2IO3_sample_9801_relaxed.cif,-1.3256589,Ba2Cu2IO3_sample_9801,2.5,1.5
CrystalLLM-gen,formula_BaCa_sample_26401_relaxed.cif,-0.0022903085,-0.5767641081325755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCa_sample_26401_relaxed.cif,-0.27617413,BaCa_sample_26401,2.0,0.0
CrystalLLM-gen,formula_BaDyMnO_sample_605_relaxed.cif,-0.0002714917,-0.6978740310813722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaDyMnO_sample_605_relaxed.cif,-3.6626437,BaDyMnO_sample_605,1.25,0.4330127018922193
CrystalLLM-gen,formula_BaSrCaI2_sample_639_relaxed.cif,0.9961723,-0.2233789727498013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCaI2_sample_639_relaxed.cif,-1.1962749,BaSrCaI2_sample_639,1.6,0.4898979485566356
CrystalLLM-gen,formula_BaCuF3_sample_21755_relaxed.cif,8.6054206e-05,-2.190626816937145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCuF3_sample_21755_relaxed.cif,-2.6787357,BaCuF3_sample_21755,2.2,0.7483314773547882
CrystalLLM-gen,formula_BaSr2I3_sample_2471_relaxed.cif,0.9999198,-0.225697155308448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSr2I3_sample_2471_relaxed.cif,-1.3699394,BaSr2I3_sample_2471,4.333333333333333,0.9428090415820634
CrystalLLM-gen,formula_BaCaReO_sample_22996_relaxed.cif,0.58357203,-0.6483272724155948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaReO_sample_22996_relaxed.cif,-2.5852046,BaCaReO_sample_22996,1.0,0.0
CrystalLLM-gen,formula_BaCu2O3_sample_27035_relaxed.cif,-0.002526261,-3.690114924646085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCu2O3_sample_27035_relaxed.cif,-1.4633247,BaCu2O3_sample_27035,2.6666666666666665,0.9428090415820635
CrystalLLM-gen,formula_BaCaMnO2_sample_19449_relaxed.cif,0.00030154735,-0.2810250045117975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaMnO2_sample_19449_relaxed.cif,-2.1243625,BaCaMnO2_sample_19449,1.8,0.7483314773547883
CrystalLLM-gen,formula_BaLaAg_sample_14569_relaxed.cif,0.00014639646,-0.0560009547180252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaAg_sample_14569_relaxed.cif,-0.18988624,BaLaAg_sample_14569,1.0,0.0
CrystalLLM-gen,formula_Ba2ReO2_sample_9898_relaxed.cif,-0.0047997236,-1.572043609926801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2ReO2_sample_9898_relaxed.cif,-1.1188507,Ba2ReO2_sample_9898,4.2,0.39999999999999997
CrystalLLM-gen,formula_BaEuNiO2_sample_21725_relaxed.cif,-0.002176702,-2.385582510084704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuNiO2_sample_21725_relaxed.cif,-2.8248584,BaEuNiO2_sample_21725,1.6,0.8
CrystalLLM-gen,formula_BaPrCuS3_sample_21099_relaxed.cif,1.0009788,-3.948932470785077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPrCuS3_sample_21099_relaxed.cif,-1.5645353,BaPrCuS3_sample_21099,2.5,0.7637626158259734
CrystalLLM-gen,formula_BaLaEuWO_sample_5035_relaxed.cif,0.00020655245,-0.2539588081415606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaEuWO_sample_5035_relaxed.cif,-2.2558436,BaLaEuWO_sample_5035,1.4,0.4898979485566356
CrystalLLM-gen,formula_Ba(NaP)2_sample_26987_relaxed.cif,1.0002832,-0.0772972241596381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba(NaP)2_sample_26987_relaxed.cif,0.5914736,Ba(NaP)2_sample_26987,2.4,0.4898979485566356
CrystalLLM-gen,formula_BaNbO_sample_715_relaxed.cif,0.0015858933,-1.312832180693928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNbO_sample_715_relaxed.cif,-1.1128374,BaNbO_sample_715,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_BaPrCrO3_sample_2673_relaxed.cif,-0.0038095042,-2.4691152122972264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPrCrO3_sample_2673_relaxed.cif,-3.0485952,BaPrCrO3_sample_2673,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_BaSnAu_sample_28983_relaxed.cif,0.0019326545,-1.1263230478056243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSnAu_sample_28983_relaxed.cif,-0.6263469,BaSnAu_sample_28983,1.8333333333333333,0.3726779962499649
CrystalLLM-gen,formula_BaPr2TiCuO4_sample_20204_relaxed.cif,-0.00039242953,-2.6207589686541866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPr2TiCuO4_sample_20204_relaxed.cif,-2.514462,BaPr2TiCuO4_sample_20204,2.7777777777777777,1.8121673811444545
CrystalLLM-gen,formula_BaLaFeO2_sample_5641_relaxed.cif,0.0016225427,-1.2282237060370649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaFeO2_sample_5641_relaxed.cif,-2.120656,BaLaFeO2_sample_5641,2.4,1.019803902718557
CrystalLLM-gen,formula_BaNdTaO2_sample_26789_relaxed.cif,0.00043141842,-3.653933700210725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNdTaO2_sample_26789_relaxed.cif,-2.213723,BaNdTaO2_sample_26789,2.8,1.9390719429665317
CrystalLLM-gen,formula_Ba3Sr(CoO4)2_sample_24192_relaxed.cif,0.99906814,-0.3376857935794212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3Sr(CoO4)2_sample_24192_relaxed.cif,-2.259419,Ba3Sr(CoO4)2_sample_24192,2.642857142857143,2.021567385440701
CrystalLLM-gen,formula_BaCuS2_sample_11135_relaxed.cif,0.0013421997,-0.0898196641021055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCuS2_sample_11135_relaxed.cif,-1.4657075,BaCuS2_sample_11135,2.75,1.479019945774904
CrystalLLM-gen,formula_BaLaMgTaO_sample_29511_relaxed.cif,-0.0006522685,-1.1037797797109627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaMgTaO_sample_29511_relaxed.cif,-2.0740173,BaLaMgTaO_sample_29511,1.2,0.4
CrystalLLM-gen,formula_Ba2SrIn2BiO6_sample_19369_relaxed.cif,-0.0023578927,-4.732542864865257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2SrIn2BiO6_sample_19369_relaxed.cif,-1.5898122,Ba2SrIn2BiO6_sample_19369,1.75,0.5951190357119042
CrystalLLM-gen,formula_Ba2YMn2O6_sample_15336_relaxed.cif,0.9986068,-0.2802983262187472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2YMn2O6_sample_15336_relaxed.cif,-2.7554653,Ba2YMn2O6_sample_15336,3.090909090909091,1.3111095547141778
CrystalLLM-gen,formula_BaSrDy2(BiO3)2_sample_16273_relaxed.cif,0.9975306,-1.0831570683442933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrDy2(BiO3)2_sample_16273_relaxed.cif,-2.6992939,BaSrDy2(BiO3)2_sample_16273,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_BaSrCeBiO_sample_10335_relaxed.cif,-0.0008373484,-0.2581682719879339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCeBiO_sample_10335_relaxed.cif,-2.2360594,BaSrCeBiO_sample_10335,1.4,0.8
CrystalLLM-gen,formula_BaSnO2_sample_3847_relaxed.cif,-0.00030487776,-6.261724259073231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSnO2_sample_3847_relaxed.cif,-1.8271185,BaSnO2_sample_3847,2.0,0.0
CrystalLLM-gen,formula_BaLaNiO_sample_1188_relaxed.cif,-0.001142107,-4.535317980393195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaNiO_sample_1188_relaxed.cif,-1.3370733,BaLaNiO_sample_1188,1.5,0.5
CrystalLLM-gen,formula_BaNdReO_sample_25927_relaxed.cif,1.0003405,-1.24510060522022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNdReO_sample_25927_relaxed.cif,-2.3535488,BaNdReO_sample_25927,1.0,0.0
CrystalLLM-gen,formula_BaPrEuWO_sample_4111_relaxed.cif,-0.00030341,-0.2288782576987143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPrEuWO_sample_4111_relaxed.cif,-2.2185044,BaPrEuWO_sample_4111,1.2,0.4
CrystalLLM-gen,formula_BaNdFeO_sample_6735_relaxed.cif,0.00064276904,-0.0998743398627851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNdFeO_sample_6735_relaxed.cif,-4.26183,BaNdFeO_sample_6735,1.25,0.4330127018922193
CrystalLLM-gen,formula_BaSr3(RhO2)2_sample_13463_relaxed.cif,-0.0023164004,-1.0907720143910984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSr3(RhO2)2_sample_13463_relaxed.cif,-1.6557053,BaSr3(RhO2)2_sample_13463,2.4,2.2
CrystalLLM-gen,formula_BaCaCuHgO3_sample_16594_relaxed.cif,-0.0009967722,-4.368179494597288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaCuHgO3_sample_16594_relaxed.cif,-1.6960828,BaCaCuHgO3_sample_16594,1.8571428571428572,0.6388765649999398
CrystalLLM-gen,formula_Ba2Sr_sample_23531_relaxed.cif,-0.00039326772,-0.0092458960353801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2Sr_sample_23531_relaxed.cif,-0.27851287,Ba2Sr_sample_23531,2.0,0.0
CrystalLLM-gen,formula_BaPrZnO_sample_28857_relaxed.cif,-0.0019834563,-0.139496301029505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaPrZnO_sample_28857_relaxed.cif,-3.5422869,BaPrZnO_sample_28857,1.0,0.0
CrystalLLM-gen,formula_Ba3SrEr2(MoO6)2_sample_9113_relaxed.cif,0.99925995,-0.0898328549826707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3SrEr2(MoO6)2_sample_9113_relaxed.cif,-2.9474945,Ba3SrEr2(MoO6)2_sample_9113,3.05,1.9615045245933034
CrystalLLM-gen,formula_BaEuHfZrO_sample_28997_relaxed.cif,0.0015628934,-1.632815548212933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuHfZrO_sample_28997_relaxed.cif,-2.0262225,BaEuHfZrO_sample_28997,1.4,0.4898979485566356
CrystalLLM-gen,formula_BaCu2SeS3_sample_5478_relaxed.cif,1.0007373,-0.3577749215767034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCu2SeS3_sample_5478_relaxed.cif,-0.97977483,BaCu2SeS3_sample_5478,2.4285714285714284,1.2936264483053452
CrystalLLM-gen,formula_BaLaCo2O3_sample_8857_relaxed.cif,-0.0011093616,-3.3894552637411794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaCo2O3_sample_8857_relaxed.cif,-1.8372991,BaLaCo2O3_sample_8857,2.5714285714285716,2.4411439272335804
CrystalLLM-gen,formula_Ba2Yb_sample_8964_relaxed.cif,-0.0017202608,-0.3748235659919341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2Yb_sample_8964_relaxed.cif,-0.116053924,Ba2Yb_sample_8964,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_BaSr3(CoO4)2_sample_7325_relaxed.cif,-0.0010295175,-0.101501799819882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSr3(CoO4)2_sample_7325_relaxed.cif,-2.24618,BaSr3(CoO4)2_sample_7325,4.0,2.9760952365713798
CrystalLLM-gen,formula_Ba2CoMoO3_sample_4714_relaxed.cif,-0.0017224252,-4.3573833235928925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2CoMoO3_sample_4714_relaxed.cif,-1.1688668,Ba2CoMoO3_sample_4714,2.2857142857142856,0.880630571852711
CrystalLLM-gen,formula_Ba2NbZnO2_sample_28201_relaxed.cif,-0.0010703951,-0.5038145663417335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2NbZnO2_sample_28201_relaxed.cif,-1.8934283,Ba2NbZnO2_sample_28201,2.0,1.0
CrystalLLM-gen,formula_BaCuO_sample_23234_relaxed.cif,-0.0024706721,-1.4295270033531868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCuO_sample_23234_relaxed.cif,-2.0159516,BaCuO_sample_23234,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_BaCaCuHgO2_sample_20314_relaxed.cif,-0.0012742728,-9.231526440529777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaCuHgO2_sample_20314_relaxed.cif,-1.586159,BaCaCuHgO2_sample_20314,1.1666666666666667,0.3726779962499649
CrystalLLM-gen,formula_BaNdFeO2_sample_22408_relaxed.cif,0.0006388463,-0.9711262881371464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNdFeO2_sample_22408_relaxed.cif,-2.0999203,BaNdFeO2_sample_22408,2.4,1.019803902718557
CrystalLLM-gen,formula_Ba3Ca(WO2)2_sample_20103_relaxed.cif,-0.00177202,-1.928135513732592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3Ca(WO2)2_sample_20103_relaxed.cif,-1.538321,Ba3Ca(WO2)2_sample_20103,3.5,2.3769728648009427
CrystalLLM-gen,formula_BaLaCoO2_sample_15174_relaxed.cif,0.0002553165,-1.964465296810582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaCoO2_sample_15174_relaxed.cif,-2.460895,BaLaCoO2_sample_15174,1.2,0.4000000000000001
CrystalLLM-gen,formula_Ba2CoReO2_sample_6394_relaxed.cif,-0.00089918077,-4.366372217954405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2CoReO2_sample_6394_relaxed.cif,-2.0629308,Ba2CoReO2_sample_6394,4.333333333333333,2.1343747458109497
CrystalLLM-gen,formula_BaEuNbO_sample_14301_relaxed.cif,0.0016521476,-0.0516254429431749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuNbO_sample_14301_relaxed.cif,-4.6015043,BaEuNbO_sample_14301,1.0,0.0
CrystalLLM-gen,formula_BaCaNd2(BiO3)2_sample_27821_relaxed.cif,0.9996779,-0.9202611282622432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaNd2(BiO3)2_sample_27821_relaxed.cif,-2.6243293,BaCaNd2(BiO3)2_sample_27821,2.8333333333333335,0.9860132971832695
CrystalLLM-gen,formula_BaSr2_sample_27350_relaxed.cif,-8.708984e-05,-0.1228504794065509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSr2_sample_27350_relaxed.cif,-0.38958496,BaSr2_sample_27350,2.0,0.0
CrystalLLM-gen,formula_BaHoTaO_sample_19096_relaxed.cif,-0.00031751022,-2.703770751368248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaHoTaO_sample_19096_relaxed.cif,-3.5821204,BaHoTaO_sample_19096,1.25,0.4330127018922193
CrystalLLM-gen,formula_BaBrN_sample_14851_relaxed.cif,-0.0008886494,-3.4476664019986694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaBrN_sample_14851_relaxed.cif,1.1631762,BaBrN_sample_14851,6.0,0.0
CrystalLLM-gen,formula_BaSrCaBiO_sample_27587_relaxed.cif,-0.0015180446,-0.7451880897617917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCaBiO_sample_27587_relaxed.cif,-1.6237106,BaSrCaBiO_sample_27587,1.6,0.8
CrystalLLM-gen,formula_BaSr2Co2O3_sample_29605_relaxed.cif,1.0034082,-0.1100042649549836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSr2Co2O3_sample_29605_relaxed.cif,-1.7661191,BaSr2Co2O3_sample_29605,2.125,0.9270248108869579
CrystalLLM-gen,formula_BaSmCoO2_sample_24259_relaxed.cif,0.00053525716,-2.4792617971146607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSmCoO2_sample_24259_relaxed.cif,-2.4352345,BaSmCoO2_sample_24259,1.6,0.8
CrystalLLM-gen,formula_Ba2SnS3_sample_22662_relaxed.cif,-0.0017025992,-2.274660422577824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2SnS3_sample_22662_relaxed.cif,-2.0853887,Ba2SnS3_sample_22662,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Ba4ZrN4_sample_7398_relaxed.cif,0.9931927,-0.1314010445563415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba4ZrN4_sample_7398_relaxed.cif,-0.7975882,Ba4ZrN4_sample_7398,1.8888888888888888,1.0999438818457405
CrystalLLM-gen,formula_Ba2TiMnO3_sample_5556_relaxed.cif,0.006347291,-2.458864724501797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2TiMnO3_sample_5556_relaxed.cif,-1.6409729,Ba2TiMnO3_sample_5556,2.4285714285714284,1.3997084244475304
CrystalLLM-gen,formula_BaFeTe2_sample_9617_relaxed.cif,3.3400953e-05,-0.5586465243060356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaFeTe2_sample_9617_relaxed.cif,-0.6418049,BaFeTe2_sample_9617,2.5,2.0615528128088303
CrystalLLM-gen,formula_BaDyMoO_sample_18540_relaxed.cif,-0.0013577417,-0.3231104637572008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaDyMoO_sample_18540_relaxed.cif,-2.7444868,BaDyMoO_sample_18540,1.0,0.0
CrystalLLM-gen,formula_Ba2Ge3_sample_9891_relaxed.cif,0.00045914203,-0.045309662087872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2Ge3_sample_9891_relaxed.cif,-0.24760227,Ba2Ge3_sample_9891,1.8,0.4000000000000001
CrystalLLM-gen,formula_BaEuZrO4_sample_13339_relaxed.cif,0.0017930903,-0.3754978587740319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuZrO4_sample_13339_relaxed.cif,-3.402983,BaEuZrO4_sample_13339,2.2857142857142856,1.3850513878332367
CrystalLLM-gen,formula_BaSrCa(WO3)2_sample_23467_relaxed.cif,0.99724495,-0.2397375008451394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCa(WO3)2_sample_23467_relaxed.cif,-2.307679,BaSrCa(WO3)2_sample_23467,2.1818181818181817,1.4658650451451907
CrystalLLM-gen,formula_BaEuDy2(WO3)2_sample_2454_relaxed.cif,0.0021959655,-0.1139733089842636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuDy2(WO3)2_sample_2454_relaxed.cif,-2.4333189,BaEuDy2(WO3)2_sample_2454,3.0833333333333335,0.759202798262025
CrystalLLM-gen,formula_Ba3SiAs2_sample_19812_relaxed.cif,0.00026345626,-0.5110350686711876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3SiAs2_sample_19812_relaxed.cif,-0.6532957,Ba3SiAs2_sample_19812,2.1666666666666665,0.8975274678557507
CrystalLLM-gen,formula_BaCaCu2CO6_sample_19165_relaxed.cif,-0.00089203566,-0.0457882009504701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaCu2CO6_sample_19165_relaxed.cif,-1.6704036,BaCaCu2CO6_sample_19165,2.090909090909091,1.2398346997259868
CrystalLLM-gen,formula_BaLaI2_sample_26841_relaxed.cif,0.0018700361,-0.0122816216378096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaI2_sample_26841_relaxed.cif,-2.0459824,BaLaI2_sample_26841,1.25,0.4330127018922193
CrystalLLM-gen,formula_BaLaO3_sample_17493_relaxed.cif,0.009009711,-0.0827972704366948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaO3_sample_17493_relaxed.cif,-1.1180754,BaLaO3_sample_17493,1.2,0.4000000000000001
CrystalLLM-gen,formula_BaLaFeO3_sample_5195_relaxed.cif,-0.0014106408,-3.070158911820361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaFeO3_sample_5195_relaxed.cif,-1.735126,BaLaFeO3_sample_5195,2.0,1.4142135623730951
CrystalLLM-gen,formula_Ba3Mn2RuO4_sample_17810_relaxed.cif,-1.513958e-05,-0.5626602370408035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3Mn2RuO4_sample_17810_relaxed.cif,-1.7290761,Ba3Mn2RuO4_sample_17810,2.8,1.2489995996796797
CrystalLLM-gen,formula_BaGaGe_sample_16910_relaxed.cif,0.00015950203,1.506727085596325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaGaGe_sample_16910_relaxed.cif,-0.5262425,BaGaGe_sample_16910,6.0,4.242640687119285
CrystalLLM-gen,formula_BaLa2EuNb2O6_sample_15998_relaxed.cif,0.0011535473,-0.0334640691806535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLa2EuNb2O6_sample_15998_relaxed.cif,-2.8321908,BaLa2EuNb2O6_sample_15998,2.4166666666666665,1.4976833963009524
CrystalLLM-gen,formula_BaCaCuBO3_sample_20166_relaxed.cif,1.0005141,-0.1908747012115272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaCuBO3_sample_20166_relaxed.cif,-2.4853563,BaCaCuBO3_sample_20166,2.2857142857142856,1.4846149779161804
CrystalLLM-gen,formula_BaFeCuPb2ClO3_sample_11215_relaxed.cif,-0.00075897947,-5.970112299084288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaFeCuPb2ClO3_sample_11215_relaxed.cif,-1.4960518,BaFeCuPb2ClO3_sample_11215,3.111111111111111,1.7284832429004495
CrystalLLM-gen,formula_BaCaTlO_sample_22204_relaxed.cif,-0.00402046,-0.0768201710150098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaTlO_sample_22204_relaxed.cif,-2.5656357,BaCaTlO_sample_22204,1.0,0.0
CrystalLLM-gen,formula_BaCaUO_sample_6902_relaxed.cif,-0.0014071241,-0.3448076227810795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaUO_sample_6902_relaxed.cif,-2.6751087,BaCaUO_sample_6902,1.25,0.4330127018922193
CrystalLLM-gen,formula_BaLiSbO2_sample_29274_relaxed.cif,0.025326123,-0.3444826949738486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLiSbO2_sample_29274_relaxed.cif,-2.4643683,BaLiSbO2_sample_29274,1.6,0.4898979485566356
CrystalLLM-gen,formula_Ba2SrIrO2_sample_10449_relaxed.cif,-0.0021490604,-0.0195020348776196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2SrIrO2_sample_10449_relaxed.cif,-1.685085,Ba2SrIrO2_sample_10449,2.0,0.816496580927726
CrystalLLM-gen,formula_BaSrCoO3_sample_22699_relaxed.cif,0.9985839,-0.7415480583701715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCoO3_sample_22699_relaxed.cif,-2.3598146,BaSrCoO3_sample_22699,2.3333333333333335,1.3743685418725535
CrystalLLM-gen,formula_BaNd2NiO2_sample_22773_relaxed.cif,0.0005575791,-2.1078387516935577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNd2NiO2_sample_22773_relaxed.cif,-2.4416041,BaNd2NiO2_sample_22773,2.1666666666666665,0.6871842709362768
CrystalLLM-gen,formula_BaBiO_sample_7866_relaxed.cif,-0.00230439,-0.7190652924652006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaBiO_sample_7866_relaxed.cif,-1.5469098,BaBiO_sample_7866,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_BaSm3Ni2O5_sample_10756_relaxed.cif,0.0012222752,-0.3631822010466155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSm3Ni2O5_sample_10756_relaxed.cif,-2.4508293,BaSm3Ni2O5_sample_10756,2.6363636363636362,1.2264306875665492
CrystalLLM-gen,formula_BaCaCu2HgO3_sample_16146_relaxed.cif,-0.0012648329,-1.2721947842167016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaCu2HgO3_sample_16146_relaxed.cif,-1.624169,BaCaCu2HgO3_sample_16146,3.5,2.23606797749979
CrystalLLM-gen,formula_BaCuHRh_sample_28443_relaxed.cif,-0.0016903505,-2.834928165484202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCuHRh_sample_28443_relaxed.cif,-0.0016926676,BaCuHRh_sample_28443,1.25,0.4330127018922193
CrystalLLM-gen,formula_Ba2Sr2La2Cu2HgO11_sample_21998_relaxed.cif,0.0034053996,-0.7238025011008393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2Sr2La2Cu2HgO11_sample_21998_relaxed.cif,-2.1563735,Ba2Sr2La2Cu2HgO11_sample_21998,2.6,1.7435595774162695
CrystalLLM-gen,formula_Ba2SnO3_sample_23307_relaxed.cif,0.9976872,-0.6673134714580837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2SnO3_sample_23307_relaxed.cif,-2.0845487,Ba2SnO3_sample_23307,1.6666666666666667,0.7453559924999299
CrystalLLM-gen,formula_BaNaEuWO_sample_4927_relaxed.cif,-0.0008062534,-0.97989784255735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaNaEuWO_sample_4927_relaxed.cif,-1.6576699,BaNaEuWO_sample_4927,1.4,0.8
CrystalLLM-gen,formula_BaCaTlCuO3_sample_8867_relaxed.cif,-0.00149367,-2.957349900674865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaTlCuO3_sample_8867_relaxed.cif,-1.51865,BaCaTlCuO3_sample_8867,1.8571428571428572,0.989743318610787
CrystalLLM-gen,formula_BaSr2Mg2AlSi2O11_sample_26478_relaxed.cif,1.0000062,-0.7286582152080499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSr2Mg2AlSi2O11_sample_26478_relaxed.cif,-2.9818447,BaSr2Mg2AlSi2O11_sample_26478,2.4210526315789473,1.6643566632465154
CrystalLLM-gen,formula_Ba2CuICl3_sample_22266_relaxed.cif,1.0015162,-3.900811396951701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba2CuICl3_sample_22266_relaxed.cif,-2.0758286,Ba2CuICl3_sample_22266,2.2857142857142856,0.6998542122237652
CrystalLLM-gen,formula_BaCaWO_sample_16683_relaxed.cif,0.00013387203,-0.1429826457771076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaCaWO_sample_16683_relaxed.cif,-2.0165455,BaCaWO_sample_16683,1.25,0.4330127018922193
CrystalLLM-gen,formula_BaLaBiO2_sample_18746_relaxed.cif,-0.0013908818,-2.0506054228899644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaBiO2_sample_18746_relaxed.cif,-2.7205448,BaLaBiO2_sample_18746,5.0,2.0
CrystalLLM-gen,formula_Ba3SrSn6_sample_14356_relaxed.cif,0.0010223016,-0.03618490516965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3SrSn6_sample_14356_relaxed.cif,-0.63767177,Ba3SrSn6_sample_14356,3.4,1.2
CrystalLLM-gen,formula_Ba3SrSn8_sample_16388_relaxed.cif,0.0017570034,-0.0018204489066834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_Ba3SrSn8_sample_16388_relaxed.cif,-0.5704636,Ba3SrSn8_sample_16388,4.666666666666667,2.357022603955158
CrystalLLM-gen,formula_BaLaSe_sample_1746_relaxed.cif,0.99918795,-0.0270114065205845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaSe_sample_1746_relaxed.cif,-3.1079423,BaLaSe_sample_1746,1.0,0.0
CrystalLLM-gen,formula_BaEuFeO2_sample_23957_relaxed.cif,-0.00023342296,-0.4963376837457023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaEuFeO2_sample_23957_relaxed.cif,-2.1131978,BaEuFeO2_sample_23957,2.4,1.019803902718557
CrystalLLM-gen,formula_BaLaZnBO3_sample_4434_relaxed.cif,0.9982244,-0.0997178623560291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaLaZnBO3_sample_4434_relaxed.cif,-2.7142835,BaLaZnBO3_sample_4434,1.5714285714285714,0.7284313590846835
CrystalLLM-gen,formula_BaFeCuO3_sample_8206_relaxed.cif,0.002149202,-2.83258470763994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaFeCuO3_sample_8206_relaxed.cif,-1.6992042,BaFeCuO3_sample_8206,2.6666666666666665,1.5986105077709065
CrystalLLM-gen,formula_BaSrCeFeO_sample_28319_relaxed.cif,-0.00048769265,-0.5171673967269974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part0/formula_BaSrCeFeO_sample_28319_relaxed.cif,-1.4892889,BaSrCeFeO_sample_28319,1.2,0.4
CrystalLLM-gen,formula_CeAlPt_sample_26341_relaxed.cif,-0.00047794357,-1.7932068244980957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeAlPt_sample_26341_relaxed.cif,-0.9413036,CeAlPt_sample_26341,4.0,0.0
CrystalLLM-gen,formula_Ce2SiIr_sample_3105_relaxed.cif,3.3289194e-05,-6.910575171012463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2SiIr_sample_3105_relaxed.cif,-0.7406862,Ce2SiIr_sample_3105,3.25,2.7726341266023544
CrystalLLM-gen,formula_CaTiO2_sample_10435_relaxed.cif,-0.0011828654,-3.361084255086256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTiO2_sample_10435_relaxed.cif,-2.761725,CaTiO2_sample_10435,2.5,2.0615528128088303
CrystalLLM-gen,formula_CaMnO3_sample_20629_relaxed.cif,0.0016022176,-2.5651812637695977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaMnO3_sample_20629_relaxed.cif,-1.6452078,CaMnO3_sample_20629,2.8,1.469693845669907
CrystalLLM-gen,formula_CsCaEuWO_sample_9500_relaxed.cif,0.006121978,-0.6153610455413892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsCaEuWO_sample_9500_relaxed.cif,-0.7698107,CsCaEuWO_sample_9500,1.2,0.4
CrystalLLM-gen,formula_Cs(CuS)3_sample_18181_relaxed.cif,1.0021062,-0.0862338075940344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs(CuS)3_sample_18181_relaxed.cif,-0.61159956,Cs(CuS)3_sample_18181,3.4285714285714284,0.49487165930539345
CrystalLLM-gen,formula_Cs2VO_sample_24901_relaxed.cif,-0.0031666197,-4.155445555113412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2VO_sample_24901_relaxed.cif,-1.1142844,Cs2VO_sample_24901,1.75,0.4330127018922193
CrystalLLM-gen,formula_CsAgSbCl_sample_15767_relaxed.cif,1.0000426,-1.1320122116306066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAgSbCl_sample_15767_relaxed.cif,-0.55323994,CsAgSbCl_sample_15767,1.25,0.4330127018922193
CrystalLLM-gen,formula_CeBOs_sample_9698_relaxed.cif,-0.00084356964,-2.1886492883120328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeBOs_sample_9698_relaxed.cif,-3.5038745,CeBOs_sample_9698,1.0,0.0
CrystalLLM-gen,formula_CaTiGeO3_sample_157_relaxed.cif,0.99915564,-0.6267309221989624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTiGeO3_sample_157_relaxed.cif,-3.096143,CaTiGeO3_sample_157,1.5,0.7637626158259734
CrystalLLM-gen,formula_CaMnO2_sample_19908_relaxed.cif,0.99772227,-2.2337587219487727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaMnO2_sample_19908_relaxed.cif,-2.54808,CaMnO2_sample_19908,5.0,0.0
CrystalLLM-gen,formula_CaSnIr_sample_1189_relaxed.cif,-0.00064567477,-2.777307277599553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnIr_sample_1189_relaxed.cif,-0.37803495,CaSnIr_sample_1189,3.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_CaYMn2O6_sample_464_relaxed.cif,0.9952496,-3.113887272373319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaYMn2O6_sample_464_relaxed.cif,-2.6585662,CaYMn2O6_sample_464,2.8,1.661324772583615
CrystalLLM-gen,formula_CaZn2P_sample_19970_relaxed.cif,0.99813247,-9.237841443260384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaZn2P_sample_19970_relaxed.cif,-0.6288543,CaZn2P_sample_19970,4.5,1.5
CrystalLLM-gen,formula_CaMnSiO3_sample_29310_relaxed.cif,0.9973979,-0.4281650833095715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaMnSiO3_sample_29310_relaxed.cif,-3.2077937,CaMnSiO3_sample_29310,1.5,0.7637626158259734
CrystalLLM-gen,formula_Cs2PbCl4_sample_4865_relaxed.cif,1.000864,-0.6604805526042251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2PbCl4_sample_4865_relaxed.cif,-1.9665996,Cs2PbCl4_sample_4865,3.0,1.5118578920369088
CrystalLLM-gen,formula_CaSnCl_sample_23477_relaxed.cif,0.99219215,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnCl_sample_23477_relaxed.cif,,CaSnCl_sample_23477,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CeBi_sample_15592_relaxed.cif,0.9991087,-0.0155236995041114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeBi_sample_15592_relaxed.cif,-1.8552562,CeBi_sample_15592,1.0,0.0
CrystalLLM-gen,formula_CaVO_sample_4621_relaxed.cif,-0.0011410415,-0.5372044061662434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaVO_sample_4621_relaxed.cif,-3.2716463,CaVO_sample_4621,1.0,0.0
CrystalLLM-gen,formula_CsKCeI_sample_1314_relaxed.cif,-0.0014101379,-0.0782059312659028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKCeI_sample_1314_relaxed.cif,-0.8374363,CsKCeI_sample_1314,1.0,0.0
CrystalLLM-gen,formula_CeGa3Cu_sample_1748_relaxed.cif,-0.00035189465,-2.454052109678703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeGa3Cu_sample_1748_relaxed.cif,-0.30506325,CeGa3Cu_sample_1748,3.6,1.624807680927192
CrystalLLM-gen,formula_CaTi2O2_sample_23970_relaxed.cif,0.0001449883,-2.585231030401961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTi2O2_sample_23970_relaxed.cif,-2.4014087,CaTi2O2_sample_23970,2.2,0.9797958971132712
CrystalLLM-gen,formula_Cs2CaMnWO4_sample_27982_relaxed.cif,0.9990572,-0.1619962046230855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2CaMnWO4_sample_27982_relaxed.cif,-1.8887066,Cs2CaMnWO4_sample_27982,2.111111111111111,0.8748897637790901
CrystalLLM-gen,formula_CaTiWO3_sample_26207_relaxed.cif,0.99844813,-0.1193775807616245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTiWO3_sample_26207_relaxed.cif,-1.9071504,CaTiWO3_sample_26207,2.1666666666666665,0.8975274678557507
CrystalLLM-gen,formula_CsAlH2_sample_1483_relaxed.cif,0.9954306,-0.1608444569750436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAlH2_sample_1483_relaxed.cif,0.30466375,CsAlH2_sample_1483,1.5,0.8660254037844386
CrystalLLM-gen,formula_CaNiAs_sample_19213_relaxed.cif,-0.00042308122,-4.346595575840142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaNiAs_sample_19213_relaxed.cif,-0.06760541,CaNiAs_sample_19213,3.0,1.4142135623730951
CrystalLLM-gen,formula_CsAuSe_sample_5483_relaxed.cif,0.9961282,-0.7080996888912081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAuSe_sample_5483_relaxed.cif,-0.31823432,CsAuSe_sample_5483,3.0,2.8284271247461903
CrystalLLM-gen,formula_CaMnN2_sample_25415_relaxed.cif,-0.003113445,-6.944279582265537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaMnN2_sample_25415_relaxed.cif,-0.08241964,CaMnN2_sample_25415,2.0,1.224744871391589
CrystalLLM-gen,formula_CePt_sample_13518_relaxed.cif,-0.000768356,-0.528808897475431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CePt_sample_13518_relaxed.cif,-1.1613952,CePt_sample_13518,4.0,0.0
CrystalLLM-gen,formula_Cs2CeF_sample_6870_relaxed.cif,-5.0723553e-05,-0.0040682288309561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2CeF_sample_6870_relaxed.cif,-2.6462932,Cs2CeF_sample_6870,1.0,0.0
CrystalLLM-gen,formula_CsAsAuS2_sample_18168_relaxed.cif,0.99986327,-0.5406107218567912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAsAuS2_sample_18168_relaxed.cif,-0.8173084,CsAsAuS2_sample_18168,2.4,1.3564659966250538
CrystalLLM-gen,formula_CeInGe_sample_6991_relaxed.cif,-9.01483e-05,-2.0039227682266443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeInGe_sample_6991_relaxed.cif,-0.35820398,CeInGe_sample_6991,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_CaNdCrO3_sample_29613_relaxed.cif,0.99789,-1.3199616318631022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaNdCrO3_sample_29613_relaxed.cif,-2.9101777,CaNdCrO3_sample_29613,3.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_CaTlO_sample_1104_relaxed.cif,-0.00082099065,-3.5690649834875843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTlO_sample_1104_relaxed.cif,-0.9335067,CaTlO_sample_1104,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CsAgBiCl_sample_20995_relaxed.cif,0.99922395,-0.9637488140647492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAgBiCl_sample_20995_relaxed.cif,-0.4713409,CsAgBiCl_sample_20995,1.25,0.4330127018922193
CrystalLLM-gen,formula_CaTi2S3_sample_10460_relaxed.cif,-6.195158e-05,-5.634931699306929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTi2S3_sample_10460_relaxed.cif,-1.4280899,CaTi2S3_sample_10460,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CaSn_sample_19832_relaxed.cif,-0.0014309734,-2.9560607216939165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSn_sample_19832_relaxed.cif,-0.34371954,CaSn_sample_19832,5.0,0.0
CrystalLLM-gen,formula_CsCuClO3_sample_12114_relaxed.cif,0.9974766,-1.2013691867802023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsCuClO3_sample_12114_relaxed.cif,-0.1671891,CsCuClO3_sample_12114,1.8333333333333333,1.8633899812498245
CrystalLLM-gen,formula_CeSi_sample_6732_relaxed.cif,-0.00085377693,-0.0713080502323441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeSi_sample_6732_relaxed.cif,-0.71976376,CeSi_sample_6732,1.25,0.4330127018922193
CrystalLLM-gen,formula_CaTiF3_sample_17540_relaxed.cif,0.004389107,-2.7398160797997897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTiF3_sample_17540_relaxed.cif,-3.3477366,CaTiF3_sample_17540,2.6,1.624807680927192
CrystalLLM-gen,formula_CePd3_sample_1874_relaxed.cif,-0.0008879788,-0.9932905164255912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CePd3_sample_1874_relaxed.cif,-0.65571487,CePd3_sample_1874,5.5,0.5
CrystalLLM-gen,formula_Ce6Mg7Ni3_sample_4848_relaxed.cif,-5.5570155e-05,-0.0094840459943443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce6Mg7Ni3_sample_4848_relaxed.cif,-0.14926815,Ce6Mg7Ni3_sample_4848,3.6875,1.7218721642444887
CrystalLLM-gen,formula_Cs2EuCl_sample_8581_relaxed.cif,0.9936335,-0.0243321680817967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2EuCl_sample_8581_relaxed.cif,-1.5445771,Cs2EuCl_sample_8581,1.0,0.0
CrystalLLM-gen,formula_CsCu3S2_sample_6177_relaxed.cif,0.9979596,-2.7818916862831715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsCu3S2_sample_6177_relaxed.cif,-0.4870514,CsCu3S2_sample_6177,3.3333333333333335,0.7453559924999298
CrystalLLM-gen,formula_CeZnGe_sample_24246_relaxed.cif,-0.0012844838,-9.002452704054174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeZnGe_sample_24246_relaxed.cif,-0.58326334,CeZnGe_sample_24246,6.0,4.242640687119285
CrystalLLM-gen,formula_CaNdHg_sample_13194_relaxed.cif,0.0019001625,-0.5985992280228252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaNdHg_sample_13194_relaxed.cif,-0.42359713,CaNdHg_sample_13194,2.0,0.816496580927726
CrystalLLM-gen,formula_CeIn3Cu2_sample_13902_relaxed.cif,-0.00066891685,-1.056852320650715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeIn3Cu2_sample_13902_relaxed.cif,-0.24389358,CeIn3Cu2_sample_13902,5.0,1.632993161855452
CrystalLLM-gen,formula_CePRu_sample_11327_relaxed.cif,0.0012603737,-0.1062240931587208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CePRu_sample_11327_relaxed.cif,-6.4958234,CePRu_sample_11327,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CeAlSi_sample_12835_relaxed.cif,0.0007405393,-4.525209763856894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeAlSi_sample_12835_relaxed.cif,-0.42895398,CeAlSi_sample_12835,4.666666666666667,5.185449728701348
CrystalLLM-gen,formula_CeP4_sample_9942_relaxed.cif,-0.00030177087,-0.6499021502573518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeP4_sample_9942_relaxed.cif,-0.63975656,CeP4_sample_9942,3.2,1.6
CrystalLLM-gen,formula_Ce2AgSn_sample_14427_relaxed.cif,0.00039252266,-1.0572354449360566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2AgSn_sample_14427_relaxed.cif,-0.32126158,Ce2AgSn_sample_14427,6.0,0.0
CrystalLLM-gen,formula_CaNdCd_sample_24664_relaxed.cif,0.00014508888,-0.390232158053258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaNdCd_sample_24664_relaxed.cif,-0.24216112,CaNdCd_sample_24664,2.0,0.816496580927726
CrystalLLM-gen,formula_CeCu2SiNi_sample_7064_relaxed.cif,-0.0010049939,-1.964425380131228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeCu2SiNi_sample_7064_relaxed.cif,-0.418538,CeCu2SiNi_sample_7064,3.6,1.4966629547095767
CrystalLLM-gen,formula_Ce(AlPd)2_sample_26304_relaxed.cif,-0.00040368736,-4.852657940328121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce(AlPd)2_sample_26304_relaxed.cif,-0.0651822,Ce(AlPd)2_sample_26304,3.2,0.7483314773547882
CrystalLLM-gen,formula_CeSnPt2_sample_7503_relaxed.cif,0.00031091645,-0.0403847388349281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeSnPt2_sample_7503_relaxed.cif,-1.005333,CeSnPt2_sample_7503,6.0,1.0
CrystalLLM-gen,formula_Cs2AgBrCl2_sample_28938_relaxed.cif,0.9997256,-0.4929630237399521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2AgBrCl2_sample_28938_relaxed.cif,-1.5370799,Cs2AgBrCl2_sample_28938,2.3333333333333335,1.1055415967851334
CrystalLLM-gen,formula_Cs2NaFe2F2_sample_18981_relaxed.cif,0.0019804873,-6.044013206748374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2NaFe2F2_sample_18981_relaxed.cif,-1.5075185,Cs2NaFe2F2_sample_18981,1.5714285714285714,0.4948716593053935
CrystalLLM-gen,formula_CeIn3Ni_sample_4506_relaxed.cif,-0.0006352067,-2.186341692188328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeIn3Ni_sample_4506_relaxed.cif,0.14834264,CeIn3Ni_sample_4506,2.4,1.3564659966250536
CrystalLLM-gen,formula_CaSmS_sample_5830_relaxed.cif,1.0051384,-0.486986133847233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSmS_sample_5830_relaxed.cif,-3.3034112,CaSmS_sample_5830,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Cs2AsCl_sample_1647_relaxed.cif,0.9958582,-0.0952948781589579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2AsCl_sample_1647_relaxed.cif,-1.046091,Cs2AsCl_sample_1647,1.25,0.4330127018922193
CrystalLLM-gen,formula_Cs(HgCl2)2_sample_12344_relaxed.cif,1.0004407,-3.987586172392097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs(HgCl2)2_sample_12344_relaxed.cif,-1.2058775,Cs(HgCl2)2_sample_12344,1.8571428571428572,0.8329931278350429
CrystalLLM-gen,formula_CsAgNO_sample_3845_relaxed.cif,-0.0007886216,-0.8198425809816029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAgNO_sample_3845_relaxed.cif,0.67022157,CsAgNO_sample_3845,1.75,0.82915619758885
CrystalLLM-gen,formula_CaSn3Pb2_sample_1769_relaxed.cif,-0.0010123439,-0.3302238164097775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSn3Pb2_sample_1769_relaxed.cif,-0.2026657,CaSn3Pb2_sample_1769,7.0,2.23606797749979
CrystalLLM-gen,formula_CeGeIr_sample_4326_relaxed.cif,-6.893277e-05,-1.012801697083833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeGeIr_sample_4326_relaxed.cif,-1.1676089,CeGeIr_sample_4326,2.0,0.0
CrystalLLM-gen,formula_Cs2SbCl_sample_18144_relaxed.cif,0.9983778,-0.2650089179659744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2SbCl_sample_18144_relaxed.cif,-1.03627,Cs2SbCl_sample_18144,1.25,0.4330127018922193
CrystalLLM-gen,formula_CeSb2Pd_sample_10025_relaxed.cif,0.00032300502,-1.6009596363422305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeSb2Pd_sample_10025_relaxed.cif,-0.8715682,CeSb2Pd_sample_10025,5.5,0.5
CrystalLLM-gen,formula_CeBIr_sample_4959_relaxed.cif,-0.00093872845,-0.0578674843325384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeBIr_sample_4959_relaxed.cif,-4.9657545,CeBIr_sample_4959,1.0,0.0
CrystalLLM-gen,formula_CeCdAu_sample_24219_relaxed.cif,0.00055643544,-0.3436894060188699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeCdAu_sample_24219_relaxed.cif,-0.62412256,CeCdAu_sample_24219,2.0,0.816496580927726
CrystalLLM-gen,formula_CeInAu_sample_28823_relaxed.cif,3.7625432e-05,-0.9966934333137294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeInAu_sample_28823_relaxed.cif,-0.45083034,CeInAu_sample_28823,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_CeMgZn_sample_2089_relaxed.cif,0.0062021874,-0.6051655460422742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeMgZn_sample_2089_relaxed.cif,-0.13047552,CeMgZn_sample_2089,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CsKSbBr_sample_13138_relaxed.cif,0.995208,-0.2981570995579051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKSbBr_sample_13138_relaxed.cif,-0.9520371,CsKSbBr_sample_13138,1.25,0.4330127018922193
CrystalLLM-gen,formula_CaV2O3_sample_12094_relaxed.cif,0.9987912,-0.5436542722478499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaV2O3_sample_12094_relaxed.cif,-3.4375226,CaV2O3_sample_12094,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_Ce2Al3Cu2_sample_13222_relaxed.cif,0.00011488795,-1.1235126010164317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2Al3Cu2_sample_13222_relaxed.cif,-0.37394577,Ce2Al3Cu2_sample_13222,3.7142857142857144,1.8294640678379568
CrystalLLM-gen,formula_CsBaEuWO_sample_29982_relaxed.cif,0.00061279535,-0.0649796952482839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsBaEuWO_sample_29982_relaxed.cif,-2.5238101,CsBaEuWO_sample_29982,1.2,0.4
CrystalLLM-gen,formula_Cs2TiNb(O3F)2_sample_2772_relaxed.cif,1.0008527,-0.3377586311215386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2TiNb(O3F)2_sample_2772_relaxed.cif,-2.5596883,Cs2TiNb(O3F)2_sample_2772,2.0,1.224744871391589
CrystalLLM-gen,formula_CaSmAg_sample_14433_relaxed.cif,-0.00048349053,-0.6478390537595655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSmAg_sample_14433_relaxed.cif,-0.21523255,CaSmAg_sample_14433,2.0,0.816496580927726
CrystalLLM-gen,formula_CaTl_sample_12947_relaxed.cif,-0.0030584857,-1.2955429857218423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTl_sample_12947_relaxed.cif,-0.26272148,CaTl_sample_12947,4.0,0.0
CrystalLLM-gen,formula_CeSiRu_sample_758_relaxed.cif,-0.00059469044,-3.5329452323358645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeSiRu_sample_758_relaxed.cif,-0.50120926,CeSiRu_sample_758,3.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_CaNiP_sample_29507_relaxed.cif,-0.0010076091,-8.570074941857381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaNiP_sample_29507_relaxed.cif,-0.3730228,CaNiP_sample_29507,3.0,1.4142135623730951
CrystalLLM-gen,formula_CaMnO2F_sample_28929_relaxed.cif,0.0013107732,-3.476088843053066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaMnO2F_sample_28929_relaxed.cif,-2.38376,CaMnO2F_sample_28929,1.8,0.7483314773547883
CrystalLLM-gen,formula_Ce2SnPt2_sample_18804_relaxed.cif,8.301437e-05,-1.9716532223966927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2SnPt2_sample_18804_relaxed.cif,-0.7798873,Ce2SnPt2_sample_18804,4.8,0.9797958971132712
CrystalLLM-gen,formula_CsCaCl2_sample_16540_relaxed.cif,-0.00051265955,-1.64489447211436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsCaCl2_sample_16540_relaxed.cif,-2.4346676,CsCaCl2_sample_16540,1.75,0.82915619758885
CrystalLLM-gen,formula_CeIn3Co_sample_18462_relaxed.cif,-0.0006300397,-3.015003068895281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeIn3Co_sample_18462_relaxed.cif,-0.009806439,CeIn3Co_sample_18462,3.2,1.9390719429665317
CrystalLLM-gen,formula_Ce3Pt_sample_29230_relaxed.cif,-0.00072938204,-0.5168017441546782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce3Pt_sample_29230_relaxed.cif,-0.88631,Ce3Pt_sample_29230,3.5,1.5
CrystalLLM-gen,formula_CaSmZn_sample_13673_relaxed.cif,-0.00161881,-0.716372525394152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSmZn_sample_13673_relaxed.cif,-0.23041311,CaSmZn_sample_13673,2.0,0.816496580927726
CrystalLLM-gen,formula_CaZnSi_sample_21457_relaxed.cif,-0.0020653382,-3.9723196364885774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaZnSi_sample_21457_relaxed.cif,-0.44539165,CaZnSi_sample_21457,6.0,4.242640687119285
CrystalLLM-gen,formula_Ce2GePd_sample_16577_relaxed.cif,-0.00019934028,-0.0786240864763904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2GePd_sample_16577_relaxed.cif,-3.6135888,Ce2GePd_sample_16577,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsKLaCl_sample_19780_relaxed.cif,-0.0006406307,-0.0108741729195049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKLaCl_sample_19780_relaxed.cif,-1.5870593,CsKLaCl_sample_19780,1.0,0.0
CrystalLLM-gen,formula_CsBaCl2_sample_29988_relaxed.cif,0.9988961,-0.0676159834583949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsBaCl2_sample_29988_relaxed.cif,-2.4118345,CsBaCl2_sample_29988,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsKScF_sample_17425_relaxed.cif,0.00021439046,-0.0792959169571961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKScF_sample_17425_relaxed.cif,-2.816925,CsKScF_sample_17425,1.0,0.0
CrystalLLM-gen,formula_CsAlTlBr_sample_6913_relaxed.cif,0.9949229,-0.3511769698268379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAlTlBr_sample_6913_relaxed.cif,-0.22311667,CsAlTlBr_sample_6913,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsCaI2_sample_25394_relaxed.cif,0.9971992,-0.0765135772141149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsCaI2_sample_25394_relaxed.cif,-1.6130784,CsCaI2_sample_25394,1.25,0.4330127018922193
CrystalLLM-gen,formula_CaSnS2_sample_29220_relaxed.cif,-0.0012021214,-0.7167646999502323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnS2_sample_29220_relaxed.cif,-1.1701777,CaSnS2_sample_29220,3.0,0.0
CrystalLLM-gen,formula_CsAlInF_sample_22764_relaxed.cif,0.9990568,-0.7450216329233679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAlInF_sample_22764_relaxed.cif,-1.7372363,CsAlInF_sample_22764,1.5,0.5
CrystalLLM-gen,formula_Ca_sample_1925_relaxed.cif,-0.0025990643,-0.1348779209465694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ca_sample_1925_relaxed.cif,0.12058663,Ca_sample_1925,6.0,0.0
CrystalLLM-gen,formula_CaNdAg_sample_261_relaxed.cif,0.0005321726,-0.5870184720057159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaNdAg_sample_261_relaxed.cif,-0.22887683,CaNdAg_sample_261,2.0,0.816496580927726
CrystalLLM-gen,formula_Cs2SbF_sample_21522_relaxed.cif,0.99932563,-0.108705634626146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2SbF_sample_21522_relaxed.cif,-1.7607763,Cs2SbF_sample_21522,1.0,0.0
CrystalLLM-gen,formula_Cs2LiCl_sample_16918_relaxed.cif,-0.002652634,-0.1661799174953215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2LiCl_sample_16918_relaxed.cif,-1.3391827,Cs2LiCl_sample_16918,1.0,0.0
CrystalLLM-gen,formula_CaSnAu_sample_21370_relaxed.cif,0.0008990839,-2.644378271665418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnAu_sample_21370_relaxed.cif,-0.67574906,CaSnAu_sample_21370,2.0,0.0
CrystalLLM-gen,formula_CeSi2Rh_sample_9199_relaxed.cif,0.0007797107,-3.7145929601675776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeSi2Rh_sample_9199_relaxed.cif,-0.3858397,CeSi2Rh_sample_9199,3.0,1.8708286933869707
CrystalLLM-gen,formula_CaPrCd_sample_25713_relaxed.cif,-0.0016978309,-0.166151389786311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaPrCd_sample_25713_relaxed.cif,-0.1989252,CaPrCd_sample_25713,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Ce2Mg_sample_11608_relaxed.cif,-0.000549227,-1.1235345400482362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2Mg_sample_11608_relaxed.cif,0.026110604,Ce2Mg_sample_11608,4.0,2.8284271247461903
CrystalLLM-gen,formula_CsAlTlI_sample_18356_relaxed.cif,0.9950167,-0.0633097789542171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAlTlI_sample_18356_relaxed.cif,-0.35446966,CsAlTlI_sample_18356,1.0,0.0
CrystalLLM-gen,formula_CaSb_sample_26184_relaxed.cif,0.9971248,-0.0006080201644564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSb_sample_26184_relaxed.cif,-0.4215435,CaSb_sample_26184,1.0,0.0
CrystalLLM-gen,formula_CeSe2_sample_22488_relaxed.cif,0.9987004,-1.38571445277434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeSe2_sample_22488_relaxed.cif,-1.9123524,CeSe2_sample_22488,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Cs2VSeS_sample_11408_relaxed.cif,-0.0010252744,-0.1194818397735855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2VSeS_sample_11408_relaxed.cif,-1.0890396,Cs2VSeS_sample_11408,1.8,1.1661903789690602
CrystalLLM-gen,formula_CaSmHg_sample_13844_relaxed.cif,0.0002906546,-0.1669826051747234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSmHg_sample_13844_relaxed.cif,-0.4017421,CaSmHg_sample_13844,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CaSnHg_sample_15709_relaxed.cif,-4.6283007e-05,-0.3970518857832764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnHg_sample_15709_relaxed.cif,-0.54809153,CaSnHg_sample_15709,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_Cs2LiPdF3_sample_26133_relaxed.cif,0.9527582,-3.5423182751906515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2LiPdF3_sample_26133_relaxed.cif,-1.7813526,Cs2LiPdF3_sample_26133,2.0,0.7559289460184544
CrystalLLM-gen,formula_Ce2AlRu_sample_24946_relaxed.cif,-0.0001995489,-0.2165034585747768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2AlRu_sample_24946_relaxed.cif,-4.019308,Ce2AlRu_sample_24946,1.5,0.8660254037844386
CrystalLLM-gen,formula_CaSnGe_sample_15772_relaxed.cif,-0.00039312243,-3.097612133160981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnGe_sample_15772_relaxed.cif,-0.44889414,CaSnGe_sample_15772,2.0,1.4142135623730951
CrystalLLM-gen,formula_Ce(SiRh)2_sample_12857_relaxed.cif,5.0112605e-05,-3.533908231383524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce(SiRh)2_sample_12857_relaxed.cif,-0.6496749,Ce(SiRh)2_sample_12857,1.6,0.8
CrystalLLM-gen,formula_Ce3UAl4_sample_23348_relaxed.cif,0.00039248914,-1.4659691481078367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce3UAl4_sample_23348_relaxed.cif,-0.29402608,Ce3UAl4_sample_23348,5.5,2.179449471770337
CrystalLLM-gen,formula_CeMgCd_sample_9913_relaxed.cif,-0.000635162,-0.567481419134411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeMgCd_sample_9913_relaxed.cif,-0.09873798,CeMgCd_sample_9913,2.0,0.816496580927726
CrystalLLM-gen,formula_CsAsF_sample_14676_relaxed.cif,0.99716544,-0.4056877539968187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAsF_sample_14676_relaxed.cif,-1.7999439,CsAsF_sample_14676,1.0,0.0
CrystalLLM-gen,formula_CsAuI2O7_sample_9646_relaxed.cif,0.99835277,-0.8415846989297868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAuI2O7_sample_9646_relaxed.cif,0.65472126,CsAuI2O7_sample_9646,1.2727272727272727,0.616575453011388
CrystalLLM-gen,formula_CaPbI2_sample_12200_relaxed.cif,0.99919915,-1.1196137582631942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaPbI2_sample_12200_relaxed.cif,-1.2726378,CaPbI2_sample_12200,2.5,0.8660254037844386
CrystalLLM-gen,formula_CsKPrCl_sample_22569_relaxed.cif,-0.00048053265,-0.0132882471899767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKPrCl_sample_22569_relaxed.cif,-1.4168999,CsKPrCl_sample_22569,1.0,0.0
CrystalLLM-gen,formula_CsHgCl2_sample_8662_relaxed.cif,1.0164459,-3.682930521145471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsHgCl2_sample_8662_relaxed.cif,-1.5977919,CsHgCl2_sample_8662,4.0,2.449489742783178
CrystalLLM-gen,formula_CeMg3In2_sample_20027_relaxed.cif,0.00042007864,-2.2037976808602475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeMg3In2_sample_20027_relaxed.cif,-0.19844575,CeMg3In2_sample_20027,7.666666666666667,4.818944098266987
CrystalLLM-gen,formula_CsCaI3_sample_3940_relaxed.cif,0.9990381,-0.2956330159192116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsCaI3_sample_3940_relaxed.cif,-1.529701,CsCaI3_sample_3940,2.0,0.6324555320336759
CrystalLLM-gen,formula_CsKScCl_sample_24427_relaxed.cif,-0.00087043643,-0.2973167994862252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKScCl_sample_24427_relaxed.cif,-1.7709635,CsKScCl_sample_24427,1.0,0.0
CrystalLLM-gen,formula_CsEuCl_sample_25297_relaxed.cif,-0.0016721934,-0.0439635733994992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsEuCl_sample_25297_relaxed.cif,-1.7758086,CsEuCl_sample_25297,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_CsAgHCO3_sample_19031_relaxed.cif,0.00376134,-0.3615085092353367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAgHCO3_sample_19031_relaxed.cif,-1.9511937,CsAgHCO3_sample_19031,1.1428571428571428,0.3499271061118826
CrystalLLM-gen,formula_CeCo2Ge3_sample_1093_relaxed.cif,-5.7548285e-05,-0.7909728060785213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeCo2Ge3_sample_1093_relaxed.cif,-0.14703175,CeCo2Ge3_sample_1093,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_Ce2Si3_sample_27345_relaxed.cif,0.0006456524,-6.7767620990718935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2Si3_sample_27345_relaxed.cif,-0.34338987,Ce2Si3_sample_27345,2.8,1.16619037896906
CrystalLLM-gen,formula_CaTlHg_sample_16951_relaxed.cif,0.002307348,-0.2247002320597145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTlHg_sample_16951_relaxed.cif,-0.31416625,CaTlHg_sample_16951,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Ce2In3Cu_sample_17865_relaxed.cif,-0.000896655,-1.2558486026095637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2In3Cu_sample_17865_relaxed.cif,-0.35241324,Ce2In3Cu_sample_17865,5.666666666666667,3.815174380753199
CrystalLLM-gen,formula_Cs2NaV2F2_sample_23233_relaxed.cif,0.0025425255,-6.035343976653837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2NaV2F2_sample_23233_relaxed.cif,-2.2419033,Cs2NaV2F2_sample_23233,1.5714285714285714,0.4948716593053935
CrystalLLM-gen,formula_CaSnO2_sample_13867_relaxed.cif,-0.00027065724,-0.5370022543350722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnO2_sample_13867_relaxed.cif,-2.3467016,CaSnO2_sample_13867,4.0,0.0
CrystalLLM-gen,formula_CaTiO3_sample_27974_relaxed.cif,0.0022247285,-5.8013882929293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTiO3_sample_27974_relaxed.cif,-2.298059,CaTiO3_sample_27974,1.6,0.8
CrystalLLM-gen,formula_CsKPdF2_sample_17404_relaxed.cif,0.9941733,-0.2606007183340227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKPdF2_sample_17404_relaxed.cif,-1.3017892,CsKPdF2_sample_17404,1.6,0.4898979485566356
CrystalLLM-gen,formula_CeGeO_sample_13672_relaxed.cif,-4.4289976e-05,-2.534064591142678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeGeO_sample_13672_relaxed.cif,-1.3408159,CeGeO_sample_13672,4.0,1.4142135623730951
CrystalLLM-gen,formula_CeCo2_sample_4808_relaxed.cif,-0.002282627,-2.031070934262298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeCo2_sample_4808_relaxed.cif,-0.80029726,CeCo2_sample_4808,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_CaPrMnO4_sample_4214_relaxed.cif,-0.00078585,-1.3367455999161155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaPrMnO4_sample_4214_relaxed.cif,-2.6491232,CaPrMnO4_sample_4214,2.0,0.9258200997725514
CrystalLLM-gen,formula_CsCuCl2_sample_5711_relaxed.cif,0.0026207715,-0.0001737696352561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsCuCl2_sample_5711_relaxed.cif,-1.0108145,CsCuCl2_sample_5711,1.0,0.0
CrystalLLM-gen,formula_Cs2Li2SiO4_sample_17895_relaxed.cif,0.9977379,-0.5162313363671469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2Li2SiO4_sample_17895_relaxed.cif,-1.9717813,Cs2Li2SiO4_sample_17895,2.2222222222222223,1.227262335243029
CrystalLLM-gen,formula_CaTlSn_sample_7506_relaxed.cif,-0.0010303706,-0.7883124496936104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaTlSn_sample_7506_relaxed.cif,-0.27417582,CaTlSn_sample_7506,2.0,0.816496580927726
CrystalLLM-gen,formula_CeInNi_sample_24767_relaxed.cif,-0.0008947924,-2.3886955466512374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeInNi_sample_24767_relaxed.cif,0.39857164,CeInNi_sample_24767,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_CeGa2Pt_sample_26887_relaxed.cif,-0.0005271472,-2.159215617221468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeGa2Pt_sample_26887_relaxed.cif,-0.68161094,CeGa2Pt_sample_26887,2.5,1.118033988749895
CrystalLLM-gen,formula_CaSm2S_sample_15960_relaxed.cif,-0.0008779578,-0.397210994726644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSm2S_sample_15960_relaxed.cif,-1.9827492,CaSm2S_sample_15960,1.5,0.8660254037844386
CrystalLLM-gen,formula_CeMg2_sample_5763_relaxed.cif,-0.0008077845,-1.8342834643385075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeMg2_sample_5763_relaxed.cif,-0.0071252584,CeMg2_sample_5763,5.0,2.23606797749979
CrystalLLM-gen,formula_CeAlNi_sample_8188_relaxed.cif,-5.3867698e-06,-1.1479946032268364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeAlNi_sample_8188_relaxed.cif,-0.2769176,CeAlNi_sample_8188,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_CeSiOsC_sample_16102_relaxed.cif,0.00077152625,-2.691337978834361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeSiOsC_sample_16102_relaxed.cif,-0.25247225,CeSiOsC_sample_16102,2.0,1.224744871391589
CrystalLLM-gen,formula_CaSnPt_sample_19629_relaxed.cif,0.00041994452,-1.016475291636105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnPt_sample_19629_relaxed.cif,-0.9052398,CaSnPt_sample_19629,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_CeAl2Cu_sample_2682_relaxed.cif,-6.070733e-05,-4.069636522193477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeAl2Cu_sample_2682_relaxed.cif,0.01876302,CeAl2Cu_sample_2682,3.25,2.277608394786075
CrystalLLM-gen,formula_Ce2Ga3Si_sample_20844_relaxed.cif,-0.00014442205,-5.714887931305084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2Ga3Si_sample_20844_relaxed.cif,-0.15088302,Ce2Ga3Si_sample_20844,4.166666666666667,1.2133516482134197
CrystalLLM-gen,formula_CaMnGe_sample_4913_relaxed.cif,-0.0018157512,-2.8357750807498148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaMnGe_sample_4913_relaxed.cif,0.10491544,CaMnGe_sample_4913,3.0,1.4142135623730951
CrystalLLM-gen,formula_CaNdZn_sample_8811_relaxed.cif,-0.00071733445,-0.6627802080482816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaNdZn_sample_8811_relaxed.cif,-0.24981678,CaNdZn_sample_8811,2.0,0.816496580927726
CrystalLLM-gen,formula_CeAl2Cr_sample_15061_relaxed.cif,-0.00018868595,-1.9790774120715569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeAl2Cr_sample_15061_relaxed.cif,-0.2750221,CeAl2Cr_sample_15061,3.25,2.277608394786075
CrystalLLM-gen,formula_CsKBiBr_sample_8590_relaxed.cif,0.99771416,-0.4552688084965047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKBiBr_sample_8590_relaxed.cif,-0.96079946,CsKBiBr_sample_8590,1.25,0.4330127018922193
CrystalLLM-gen,formula_CsKAsF_sample_2506_relaxed.cif,0.9384923,-1.0365091585936788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsKAsF_sample_2506_relaxed.cif,-1.5254365,CsKAsF_sample_2506,1.0,0.0
CrystalLLM-gen,formula_Cs2YF_sample_14638_relaxed.cif,0.0011300556,-0.0418434017067704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2YF_sample_14638_relaxed.cif,-2.2802339,Cs2YF_sample_14638,1.0,0.0
CrystalLLM-gen,formula_CeMg_sample_1950_relaxed.cif,-0.00026523322,-1.8067510078044675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeMg_sample_1950_relaxed.cif,0.05748339,CeMg_sample_1950,2.0,0.0
CrystalLLM-gen,formula_CsAgF_sample_23926_relaxed.cif,0.0012910999,-0.3271241914317561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsAgF_sample_23926_relaxed.cif,-1.2793967,CsAgF_sample_23926,3.0,1.4142135623730951
CrystalLLM-gen,formula_CeUC_sample_9100_relaxed.cif,-0.0004126653,-6.911782788982573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeUC_sample_9100_relaxed.cif,-0.02341704,CeUC_sample_9100,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CaSiNi2_sample_7916_relaxed.cif,-0.0011435635,-2.907351567645275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSiNi2_sample_7916_relaxed.cif,-0.50352156,CaSiNi2_sample_7916,5.5,0.8660254037844386
CrystalLLM-gen,formula_CaNi(CO3)2_sample_21201_relaxed.cif,0.9994607,-0.6760141147449253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaNi(CO3)2_sample_21201_relaxed.cif,-1.6901767,CaNi(CO3)2_sample_21201,2.2,1.8330302779823358
CrystalLLM-gen,formula_CeCI_sample_5252_relaxed.cif,0.99380684,-0.0114681170878473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeCI_sample_5252_relaxed.cif,-4.8866334,CeCI_sample_5252,1.0,0.0
CrystalLLM-gen,formula_Cs(AuBr)2_sample_23107_relaxed.cif,-0.0004239641,-0.4072654938613356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs(AuBr)2_sample_23107_relaxed.cif,-0.39855802,Cs(AuBr)2_sample_23107,1.4,0.4898979485566356
CrystalLLM-gen,formula_Ce2Pb_sample_17939_relaxed.cif,-0.0006321557,-1.9725359274457697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Ce2Pb_sample_17939_relaxed.cif,-0.33282715,Ce2Pb_sample_17939,2.6666666666666665,2.3570226039551585
CrystalLLM-gen,formula_CsHgBrCl_sample_24079_relaxed.cif,0.9989966,-2.8134083567265926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CsHgBrCl_sample_24079_relaxed.cif,-1.5125188,CsHgBrCl_sample_24079,3.5,2.598076211353316
CrystalLLM-gen,formula_CeSnRh2_sample_681_relaxed.cif,-0.0003633499,-0.6333579738218631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeSnRh2_sample_681_relaxed.cif,-0.80353546,CeSnRh2_sample_681,4.5,3.570714214271425
CrystalLLM-gen,formula_CeYTl_sample_28356_relaxed.cif,0.0004611835,-0.4124572048672171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CeYTl_sample_28356_relaxed.cif,-0.12785651,CeYTl_sample_28356,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_CaSmRh_sample_24104_relaxed.cif,-0.0010388419,-0.0716230698568601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSmRh_sample_24104_relaxed.cif,-1.9870628,CaSmRh_sample_24104,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Cs2YF3_sample_17386_relaxed.cif,0.9998919,-0.0259772349843149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_Cs2YF3_sample_17386_relaxed.cif,-3.0687342,Cs2YF3_sample_17386,2.3333333333333335,1.3743685418725535
CrystalLLM-gen,formula_CaSnS3_sample_14815_relaxed.cif,0.9999486,-7.655135531292642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnS3_sample_14815_relaxed.cif,-1.1510074,CaSnS3_sample_14815,1.6,0.4898979485566356
CrystalLLM-gen,formula_CaSnRh_sample_25321_relaxed.cif,-0.0012007728,-2.933459650172304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part2/formula_CaSnRh_sample_25321_relaxed.cif,-0.4065476,CaSnRh_sample_25321,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_KMnS_sample_18694_relaxed.cif,0.90653193,-1.3615877005253114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KMnS_sample_18694_relaxed.cif,-0.9722421,KMnS_sample_18694,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_KNaSmCl_sample_10633_relaxed.cif,-0.00037625432,-1.0399083063366084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaSmCl_sample_10633_relaxed.cif,-1.4383098,KNaSmCl_sample_10633,1.25,0.4330127018922193
CrystalLLM-gen,formula_KCuSeO_sample_27486_relaxed.cif,0.99960494,-1.1147853205088554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCuSeO_sample_27486_relaxed.cif,-0.53637123,KCuSeO_sample_27486,1.5,0.5
CrystalLLM-gen,formula_KSrCeBiO_sample_15758_relaxed.cif,-0.00071381405,-0.2979748207460652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrCeBiO_sample_15758_relaxed.cif,-2.4115698,KSrCeBiO_sample_15758,1.2,0.4
CrystalLLM-gen,formula_KNaNbOF2_sample_143_relaxed.cif,0.9989103,-4.029366241625592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaNbOF2_sample_143_relaxed.cif,-2.3209784,KNaNbOF2_sample_143,2.8333333333333335,1.6749792701868151
CrystalLLM-gen,formula_KRb_sample_28329_relaxed.cif,0.014711432,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRb_sample_28329_relaxed.cif,,KRb_sample_28329,2.0,0.0
CrystalLLM-gen,formula_La2AgPb_sample_15507_relaxed.cif,0.00039158762,-0.1660396418301931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2AgPb_sample_15507_relaxed.cif,-0.45497552,La2AgPb_sample_15507,2.5,0.5
CrystalLLM-gen,formula_KNaCrF_sample_19742_relaxed.cif,0.9997004,-0.6124769924724448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaCrF_sample_19742_relaxed.cif,-1.1628954,KNaCrF_sample_19742,1.25,0.4330127018922193
CrystalLLM-gen,formula_KEuSiS4_sample_12565_relaxed.cif,0.92443,-0.2559226899449041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KEuSiS4_sample_12565_relaxed.cif,-1.375109,KEuSiS4_sample_12565,1.7142857142857142,1.1605769149479943
CrystalLLM-gen,formula_La2CoPb_sample_6323_relaxed.cif,-0.0005754456,-0.1227573238725099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2CoPb_sample_6323_relaxed.cif,-0.24886407,La2CoPb_sample_6323,2.75,1.299038105676658
CrystalLLM-gen,formula_KLiNdCl_sample_1928_relaxed.cif,1.0003061,-0.6602559458668211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiNdCl_sample_1928_relaxed.cif,-1.3085432,KLiNdCl_sample_1928,1.0,0.0
CrystalLLM-gen,formula_KNaNdCl_sample_29890_relaxed.cif,-0.000895638,-0.6759569344191614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaNdCl_sample_29890_relaxed.cif,-1.5347286,KNaNdCl_sample_29890,1.25,0.4330127018922193
CrystalLLM-gen,formula_KNaNb2O6_sample_17916_relaxed.cif,1.0001485,-2.305564410321811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaNb2O6_sample_17916_relaxed.cif,-2.811021,KNaNb2O6_sample_17916,2.2,1.5362291495737217
CrystalLLM-gen,formula_KSnF_sample_22838_relaxed.cif,0.93751955,-1.4808032881877309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSnF_sample_22838_relaxed.cif,-1.6532032,KSnF_sample_22838,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_KSrI2_sample_13005_relaxed.cif,0.99785113,-0.7012887983593874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrI2_sample_13005_relaxed.cif,-1.607695,KSrI2_sample_13005,1.0,0.0
CrystalLLM-gen,formula_KRbTiF_sample_11910_relaxed.cif,0.001822032,-0.2696466136885477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbTiF_sample_11910_relaxed.cif,-1.9109495,KRbTiF_sample_11910,1.0,0.0
CrystalLLM-gen,formula_KCuAs_sample_12364_relaxed.cif,0.9991691,-0.1085279545747994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCuAs_sample_12364_relaxed.cif,0.11173931,KCuAs_sample_12364,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_KUCuS2_sample_17428_relaxed.cif,0.0008139089,-3.245979325863157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KUCuS2_sample_17428_relaxed.cif,-0.6635926,KUCuS2_sample_17428,1.4,0.8000000000000002
CrystalLLM-gen,formula_La2Ga3_sample_17405_relaxed.cif,-0.00036629662,-2.251637945810517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2Ga3_sample_17405_relaxed.cif,0.39180794,La2Ga3_sample_17405,3.0,1.2649110640673518
CrystalLLM-gen,formula_KLiMoBr_sample_10311_relaxed.cif,0.023265094,-0.589200461392481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiMoBr_sample_10311_relaxed.cif,0.16121784,KLiMoBr_sample_10311,1.0,0.0
CrystalLLM-gen,formula_KV4O9_sample_24098_relaxed.cif,0.9996648,-19.78829799441364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KV4O9_sample_24098_relaxed.cif,-2.3180196,KV4O9_sample_24098,2.142857142857143,1.4069796859708723
CrystalLLM-gen,formula_KRbLuVO2_sample_7547_relaxed.cif,-0.0006981194,-1.3092509997864676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbLuVO2_sample_7547_relaxed.cif,-1.6347599,KRbLuVO2_sample_7547,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_KNaGaP_sample_17857_relaxed.cif,3.5390258e-05,-0.097476905931669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaGaP_sample_17857_relaxed.cif,-0.11100131,KNaGaP_sample_17857,1.5,0.5
CrystalLLM-gen,formula_KSrHfO3_sample_13299_relaxed.cif,0.9985248,-0.6962506709597548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrHfO3_sample_13299_relaxed.cif,-3.2317827,KSrHfO3_sample_13299,2.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_KNbF_sample_29261_relaxed.cif,0.0010501072,-3.63984219238464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNbF_sample_29261_relaxed.cif,-1.0947195,KNbF_sample_29261,2.0,1.4142135623730951
CrystalLLM-gen,formula_KNaBO2_sample_13477_relaxed.cif,0.99857175,-0.1749132912956028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaBO2_sample_13477_relaxed.cif,-2.3547106,KNaBO2_sample_13477,1.6,0.4898979485566356
CrystalLLM-gen,formula_KNaRuF_sample_24781_relaxed.cif,-0.001484707,-0.6496842670137853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaRuF_sample_24781_relaxed.cif,-1.3522507,KNaRuF_sample_24781,1.25,0.4330127018922193
CrystalLLM-gen,formula_KNaSbBr_sample_8196_relaxed.cif,-0.00075333565,-0.5746052623051198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaSbBr_sample_8196_relaxed.cif,-1.0158668,KNaSbBr_sample_8196,1.5,0.5
CrystalLLM-gen,formula_KRbErVO2_sample_25994_relaxed.cif,6.99237e-05,-1.6900827940816243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbErVO2_sample_25994_relaxed.cif,-1.5998255,KRbErVO2_sample_25994,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_KNaGaAs_sample_11855_relaxed.cif,-0.0012182333,-0.0756295842275845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaGaAs_sample_11855_relaxed.cif,-0.23264247,KNaGaAs_sample_11855,1.0,0.0
CrystalLLM-gen,formula_KSnP2S5_sample_11198_relaxed.cif,1.0009708,-0.1959202609833469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSnP2S5_sample_11198_relaxed.cif,-0.555657,KSnP2S5_sample_11198,2.3333333333333335,1.4907119849998598
CrystalLLM-gen,formula_KTeBr3_sample_29766_relaxed.cif,0.9993453,-0.1740013836986627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KTeBr3_sample_29766_relaxed.cif,-1.0033716,KTeBr3_sample_29766,2.0,1.2649110640673518
CrystalLLM-gen,formula_La2Al6Cu_sample_20613_relaxed.cif,0.00023508817,-2.160186006111296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2Al6Cu_sample_20613_relaxed.cif,-0.42287287,La2Al6Cu_sample_20613,5.111111111111111,3.6951753662924203
CrystalLLM-gen,formula_KNaO2_sample_14063_relaxed.cif,0.99752426,-0.5345432562938004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaO2_sample_14063_relaxed.cif,-1.2776392,KNaO2_sample_14063,2.75,1.7853571071357126
CrystalLLM-gen,formula_KLiInF2_sample_3723_relaxed.cif,0.99914634,-0.3472631775752829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiInF2_sample_3723_relaxed.cif,-2.0484364,KLiInF2_sample_3723,1.6,0.4898979485566356
CrystalLLM-gen,formula_KLiCl2_sample_17672_relaxed.cif,0.99787736,-0.4779919032790809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiCl2_sample_17672_relaxed.cif,-2.0057826,KLiCl2_sample_17672,2.25,0.82915619758885
CrystalLLM-gen,formula_KSrCaWO_sample_6695_relaxed.cif,0.9996532,-0.1905150332013733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrCaWO_sample_6695_relaxed.cif,-1.4640498,KSrCaWO_sample_6695,1.6,0.8
CrystalLLM-gen,formula_KH2Br3N_sample_29603_relaxed.cif,-0.0011508577,-0.2131394241905152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KH2Br3N_sample_29603_relaxed.cif,0.45184645,KH2Br3N_sample_29603,2.0,1.4142135623730951
CrystalLLM-gen,formula_KSmTe_sample_788_relaxed.cif,-0.00025112554,-1.6070286507739295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSmTe_sample_788_relaxed.cif,-3.071365,KSmTe_sample_788,6.0,0.0
CrystalLLM-gen,formula_KRbYbCl_sample_11417_relaxed.cif,-0.0037471019,-0.2870343209621835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbYbCl_sample_11417_relaxed.cif,-1.6315457,KRbYbCl_sample_11417,1.0,0.0
CrystalLLM-gen,formula_KNaH2_sample_16638_relaxed.cif,-0.0008849129,-13.23908796576342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaH2_sample_16638_relaxed.cif,-0.056834474,KNaH2_sample_16638,2.5,0.8660254037844386
CrystalLLM-gen,formula_KEuNbO5_sample_2914_relaxed.cif,0.040703915,-0.7950599402354254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KEuNbO5_sample_2914_relaxed.cif,-2.690162,KEuNbO5_sample_2914,2.625,1.4086784586980805
CrystalLLM-gen,formula_KNaNbO5_sample_24743_relaxed.cif,0.9996735,-0.6410017245322914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaNbO5_sample_24743_relaxed.cif,-2.0805435,KNaNbO5_sample_24743,1.75,1.0897247358851685
CrystalLLM-gen,formula_KNaAsCl_sample_3596_relaxed.cif,-0.0030494928,-0.8519178932719529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaAsCl_sample_3596_relaxed.cif,-0.92659307,KNaAsCl_sample_3596,1.25,0.4330127018922193
CrystalLLM-gen,formula_KYAgBr_sample_924_relaxed.cif,0.99919343,-0.101243663477373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KYAgBr_sample_924_relaxed.cif,-1.4712917,KYAgBr_sample_924,1.25,0.4330127018922193
CrystalLLM-gen,formula_KPHO4_sample_24045_relaxed.cif,1.0003241,-1.08696959493888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KPHO4_sample_24045_relaxed.cif,-1.6116525,KPHO4_sample_24045,2.0,1.7728105208558367
CrystalLLM-gen,formula_KCaCl2_sample_9969_relaxed.cif,-0.0015031584,-1.237919921081546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCaCl2_sample_9969_relaxed.cif,-2.4018629,KCaCl2_sample_9969,1.75,0.82915619758885
CrystalLLM-gen,formula_KLiVF_sample_12907_relaxed.cif,0.9959811,-0.1032732323693806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiVF_sample_12907_relaxed.cif,-1.566504,KLiVF_sample_12907,1.0,0.0
CrystalLLM-gen,formula_KScAgCl_sample_6183_relaxed.cif,0.003764432,-0.2549262688307866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KScAgCl_sample_6183_relaxed.cif,-1.5129535,KScAgCl_sample_6183,1.25,0.4330127018922193
CrystalLLM-gen,formula_KNaTiF3_sample_11756_relaxed.cif,-0.00044242665,-2.636254788109296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaTiF3_sample_11756_relaxed.cif,-2.570583,KNaTiF3_sample_11756,2.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_KSbF_sample_23240_relaxed.cif,0.99819994,-1.2955210378523716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSbF_sample_23240_relaxed.cif,-1.9689845,KSbF_sample_23240,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_KNaInF_sample_15659_relaxed.cif,0.017608806,-0.1766724789085755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaInF_sample_15659_relaxed.cif,-1.6648135,KNaInF_sample_15659,1.25,0.4330127018922193
CrystalLLM-gen,formula_KLiTlF_sample_22385_relaxed.cif,1.0007277,-0.1439339274838471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiTlF_sample_22385_relaxed.cif,-1.26722,KLiTlF_sample_22385,1.0,0.0
CrystalLLM-gen,formula_KSnO_sample_11082_relaxed.cif,1.0024513,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSnO_sample_11082_relaxed.cif,,KSnO_sample_11082,6.666666666666667,0.4714045207910317
CrystalLLM-gen,formula_KCuSbI_sample_25964_relaxed.cif,0.9975344,-0.3627792724078916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCuSbI_sample_25964_relaxed.cif,-0.36135626,KCuSbI_sample_25964,1.5,0.8660254037844386
CrystalLLM-gen,formula_KRbFeS4_sample_20975_relaxed.cif,0.9982009,-0.6305331402354383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbFeS4_sample_20975_relaxed.cif,-0.9534159,KRbFeS4_sample_20975,2.2857142857142856,1.0301575072754257
CrystalLLM-gen,formula_KV2Se_sample_14615_relaxed.cif,0.99759924,-1.5250659680990968e-05,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KV2Se_sample_14615_relaxed.cif,-1.9761314,KV2Se_sample_14615,2.0,1.0
CrystalLLM-gen,formula_KLiFeCN_sample_8487_relaxed.cif,1.0018438,-0.0821245376402764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiFeCN_sample_8487_relaxed.cif,-1.4336047,KLiFeCN_sample_8487,1.2,0.4000000000000001
CrystalLLM-gen,formula_KPF_sample_9927_relaxed.cif,0.00013199821,-0.3181338592562616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KPF_sample_9927_relaxed.cif,-2.4860313,KPF_sample_9927,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_KBaPrBiO_sample_29917_relaxed.cif,-0.0013725124,-0.4839544046194717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KBaPrBiO_sample_29917_relaxed.cif,-1.958916,KBaPrBiO_sample_29917,1.0,0.0
CrystalLLM-gen,formula_KRbTmVO2_sample_24006_relaxed.cif,6.037578e-05,-1.644895600826574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbTmVO2_sample_24006_relaxed.cif,-1.6180509,KRbTmVO2_sample_24006,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_KSrTiNbO_sample_17276_relaxed.cif,-0.00039506704,-1.167737814400455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrTiNbO_sample_17276_relaxed.cif,-1.6158193,KSrTiNbO_sample_17276,1.8,1.1661903789690602
CrystalLLM-gen,formula_KTlAgF_sample_23460_relaxed.cif,0.99963856,-0.0531742366719417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KTlAgF_sample_23460_relaxed.cif,-1.054518,KTlAgF_sample_23460,1.5,0.8660254037844386
CrystalLLM-gen,formula_KSrCaCl_sample_16174_relaxed.cif,0.28448159,-0.5828983981524296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrCaCl_sample_16174_relaxed.cif,-1.2980046,KSrCaCl_sample_16174,1.25,0.4330127018922193
CrystalLLM-gen,formula_KPt2S_sample_7399_relaxed.cif,0.00037260354,-2.174397674501588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KPt2S_sample_7399_relaxed.cif,-1.1861745,KPt2S_sample_7399,2.75,0.82915619758885
CrystalLLM-gen,formula_KRbNiF_sample_3964_relaxed.cif,1.0012565,-0.0734047029454138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbNiF_sample_3964_relaxed.cif,-0.8783215,KRbNiF_sample_3964,1.0,0.0
CrystalLLM-gen,formula_KLiSbI_sample_28435_relaxed.cif,-0.0027908608,-1.3111265384405195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiSbI_sample_28435_relaxed.cif,-0.8233044,KLiSbI_sample_28435,1.25,0.4330127018922193
CrystalLLM-gen,formula_KRbMnF_sample_15559_relaxed.cif,0.88493824,-0.0431669502946687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbMnF_sample_15559_relaxed.cif,-1.5071836,KRbMnF_sample_15559,1.0,0.0
CrystalLLM-gen,formula_La2Al_sample_11143_relaxed.cif,-8.7440014e-05,-1.204547615227678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2Al_sample_11143_relaxed.cif,-0.2751144,La2Al_sample_11143,2.0,0.816496580927726
CrystalLLM-gen,formula_La2BiBr_sample_7991_relaxed.cif,-0.00046901032,-0.549745533133164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2BiBr_sample_7991_relaxed.cif,-1.4855764,La2BiBr_sample_7991,1.5,0.8660254037844386
CrystalLLM-gen,formula_KCrF_sample_9879_relaxed.cif,0.9978757,-0.0478286376156501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCrF_sample_9879_relaxed.cif,-3.2672908,KCrF_sample_9879,1.0,0.0
CrystalLLM-gen,formula_KNaBiCl_sample_8796_relaxed.cif,-0.00013744831,-0.9292569824134702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaBiCl_sample_8796_relaxed.cif,-0.9083004,KNaBiCl_sample_8796,1.25,0.4330127018922193
CrystalLLM-gen,formula_KUSeO6_sample_24014_relaxed.cif,0.9992392,-0.4679154396193491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KUSeO6_sample_24014_relaxed.cif,-2.3247638,KUSeO6_sample_24014,1.5555555555555556,0.9558139185602919
CrystalLLM-gen,formula_KRbAlF_sample_28005_relaxed.cif,0.99709344,-0.1829261990344162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbAlF_sample_28005_relaxed.cif,-2.065543,KRbAlF_sample_28005,1.0,0.0
CrystalLLM-gen,formula_KSbPO2_sample_15272_relaxed.cif,0.9972775,-4.164830728670082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSbPO2_sample_15272_relaxed.cif,-1.9170079,KSbPO2_sample_15272,3.6,2.8
CrystalLLM-gen,formula_KUF2_sample_9339_relaxed.cif,-0.0004138425,-3.7823202830765967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KUF2_sample_9339_relaxed.cif,-2.4405446,KUF2_sample_9339,2.0,0.0
CrystalLLM-gen,formula_KUAgSe2_sample_1271_relaxed.cif,0.996547,-0.6461563639213559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KUAgSe2_sample_1271_relaxed.cif,-0.61878645,KUAgSe2_sample_1271,1.0,0.0
CrystalLLM-gen,formula_KLiFeSe_sample_10444_relaxed.cif,0.00021820515,-0.0551752927148798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiFeSe_sample_10444_relaxed.cif,0.32467878,KLiFeSe_sample_10444,1.0,0.0
CrystalLLM-gen,formula_KLiMoF_sample_6197_relaxed.cif,0.086628765,-1.4913177380119529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiMoF_sample_6197_relaxed.cif,-0.2707653,KLiMoF_sample_6197,1.0,0.0
CrystalLLM-gen,formula_KLaNbO5_sample_3608_relaxed.cif,0.9997363,-2.950258106414595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLaNbO5_sample_3608_relaxed.cif,-2.6127496,KLaNbO5_sample_3608,1.875,1.2686114456365274
CrystalLLM-gen,formula_KNaNb2O4_sample_13828_relaxed.cif,0.014230449,-5.262817693860638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaNb2O4_sample_13828_relaxed.cif,-2.0943284,KNaNb2O4_sample_13828,2.75,1.6393596310755
CrystalLLM-gen,formula_KUGeSe4_sample_13749_relaxed.cif,-0.00033485144,-0.4517380381336895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KUGeSe4_sample_13749_relaxed.cif,-1.1656159,KUGeSe4_sample_13749,2.5714285714285716,1.178030178747903
CrystalLLM-gen,formula_K_sample_16851_relaxed.cif,0.0121128,-0.0363191860629052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_K_sample_16851_relaxed.cif,-0.0029539168,K_sample_16851,1.0,0.0
CrystalLLM-gen,formula_KNO3_sample_5135_relaxed.cif,0.99959195,-1.5076806352084642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNO3_sample_5135_relaxed.cif,-1.0242169,KNO3_sample_5135,2.0,1.5491933384829668
CrystalLLM-gen,formula_La2CoN4_sample_9581_relaxed.cif,-0.0007705763,-18.437435571821627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2CoN4_sample_9581_relaxed.cif,-0.30209512,La2CoN4_sample_9581,2.2857142857142856,0.6998542122237652
CrystalLLM-gen,formula_La2Al5Cu_sample_26856_relaxed.cif,0.00013785437,-1.9834574212667733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2Al5Cu_sample_26856_relaxed.cif,-0.41170508,La2Al5Cu_sample_26856,5.875,4.428247395979588
CrystalLLM-gen,formula_KClO_sample_10413_relaxed.cif,0.0013666563,-1.5530814595506088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KClO_sample_10413_relaxed.cif,-0.9389143,KClO_sample_10413,1.0,0.0
CrystalLLM-gen,formula_KNaCeBr_sample_13283_relaxed.cif,0.0012091547,-0.6575942088291965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaCeBr_sample_13283_relaxed.cif,-0.9426893,KNaCeBr_sample_13283,1.25,0.4330127018922193
CrystalLLM-gen,formula_KNaTiO2_sample_24087_relaxed.cif,0.9992274,-0.315004700498416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaTiO2_sample_24087_relaxed.cif,-3.1108756,KNaTiO2_sample_24087,1.6,0.4898979485566356
CrystalLLM-gen,formula_La2Al2NiSn4_sample_22596_relaxed.cif,0.00076279044,-3.339413404984948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2Al2NiSn4_sample_22596_relaxed.cif,0.19428569,La2Al2NiSn4_sample_22596,3.6666666666666665,1.8856180831641267
CrystalLLM-gen,formula_KNaCeCl_sample_28912_relaxed.cif,-0.00038421154,-0.5699359422911323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaCeCl_sample_28912_relaxed.cif,-1.5361739,KNaCeCl_sample_28912,1.25,0.4330127018922193
CrystalLLM-gen,formula_KMnO_sample_29554_relaxed.cif,0.0013972521,-0.3308292604661467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KMnO_sample_29554_relaxed.cif,-1.1348715,KMnO_sample_29554,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_KNaVF_sample_13796_relaxed.cif,-0.0002605617,-1.5812392240323203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaVF_sample_13796_relaxed.cif,-1.2209865,KNaVF_sample_13796,2.0,0.0
CrystalLLM-gen,formula_KRb2_sample_26951_relaxed.cif,-0.003330849,-0.0956496215928038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRb2_sample_26951_relaxed.cif,0.05351968,KRb2_sample_26951,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_KSrHfBiO_sample_13675_relaxed.cif,0.998248,-0.2615647706039885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrHfBiO_sample_13675_relaxed.cif,-2.2536614,KSrHfBiO_sample_13675,1.0,0.0
CrystalLLM-gen,formula_KCaCO3_sample_5739_relaxed.cif,0.9985329,-1.1731243894293677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCaCO3_sample_5739_relaxed.cif,-1.7951225,KCaCO3_sample_5739,1.5,0.7637626158259734
CrystalLLM-gen,formula_KYAgCl_sample_29225_relaxed.cif,1.0003805,-0.1218432382784433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KYAgCl_sample_29225_relaxed.cif,-2.0136094,KYAgCl_sample_29225,1.0,0.0
CrystalLLM-gen,formula_KCuS_sample_27822_relaxed.cif,1.0018314,-0.0627491735179947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCuS_sample_27822_relaxed.cif,-0.48272052,KCuS_sample_27822,1.0,0.0
CrystalLLM-gen,formula_KCuO_sample_7471_relaxed.cif,0.99777853,-1.1539951607173686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCuO_sample_7471_relaxed.cif,-1.0831362,KCuO_sample_7471,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_La2CoN2_sample_21235_relaxed.cif,-0.0005643219,-2.6394936158749345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2CoN2_sample_21235_relaxed.cif,-0.82944727,La2CoN2_sample_21235,2.6,0.4898979485566356
CrystalLLM-gen,formula_KNaSb_sample_23881_relaxed.cif,-0.001284413,-0.3643704837224233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaSb_sample_23881_relaxed.cif,-0.27074215,KNaSb_sample_23881,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_KCuSbCl_sample_16682_relaxed.cif,0.9982333,-0.6965119704506737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCuSbCl_sample_16682_relaxed.cif,-0.024187893,KCuSbCl_sample_16682,1.0,0.0
CrystalLLM-gen,formula_KEuO_sample_13683_relaxed.cif,-0.0025508292,-0.0764323023654022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KEuO_sample_13683_relaxed.cif,-2.0889935,KEuO_sample_13683,1.0,0.0
CrystalLLM-gen,formula_KScAgBr_sample_26392_relaxed.cif,0.9969773,-0.1284344685071625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KScAgBr_sample_26392_relaxed.cif,-1.4731635,KScAgBr_sample_26392,1.25,0.4330127018922193
CrystalLLM-gen,formula_KNbBO3_sample_26490_relaxed.cif,0.9996418,-0.8521520128894621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNbBO3_sample_26490_relaxed.cif,-2.2231603,KNbBO3_sample_26490,1.8333333333333333,1.462494064565354
CrystalLLM-gen,formula_KTlCuF_sample_9641_relaxed.cif,0.00019619986,-0.4326277142315698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KTlCuF_sample_9641_relaxed.cif,-0.92933035,KTlCuF_sample_9641,1.5,0.5
CrystalLLM-gen,formula_KYTe_sample_14463_relaxed.cif,-0.0025025383,-3.8399450414874856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KYTe_sample_14463_relaxed.cif,-0.005175531,KYTe_sample_14463,6.0,0.0
CrystalLLM-gen,formula_KLiYCl_sample_7138_relaxed.cif,1.0022312,-1.3094475255761413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiYCl_sample_7138_relaxed.cif,-1.3264468,KLiYCl_sample_7138,1.25,0.4330127018922193
CrystalLLM-gen,formula_KBrO_sample_337_relaxed.cif,-0.0012712628,-0.6219767528893894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KBrO_sample_337_relaxed.cif,0.8063512,KBrO_sample_337,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_KEuPS3_sample_3413_relaxed.cif,0.00034853816,-0.5384813634672404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KEuPS3_sample_3413_relaxed.cif,-1.2377938,KEuPS3_sample_3413,2.3333333333333335,1.3743685418725535
CrystalLLM-gen,formula_KSrEuWO_sample_11942_relaxed.cif,1.0000321,-0.3330122753818812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrEuWO_sample_11942_relaxed.cif,-2.2524111,KSrEuWO_sample_11942,1.8,0.9797958971132713
CrystalLLM-gen,formula_KSr2Ta2O6_sample_24850_relaxed.cif,-0.0009189993,-28.1704402644885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSr2Ta2O6_sample_24850_relaxed.cif,-1.9824595,KSr2Ta2O6_sample_24850,2.090909090909091,1.311109554714178
CrystalLLM-gen,formula_KSrGdBiO_sample_24778_relaxed.cif,-0.00028093532,-0.3540859547676173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KSrGdBiO_sample_24778_relaxed.cif,-2.519623,KSrGdBiO_sample_24778,1.2,0.4
CrystalLLM-gen,formula_KRbCrF_sample_8461_relaxed.cif,0.0010523647,-0.2312456287834742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbCrF_sample_8461_relaxed.cif,-1.3571253,KRbCrF_sample_8461,1.0,0.0
CrystalLLM-gen,formula_KNaAsBr_sample_29117_relaxed.cif,-0.0041127615,-0.5924163030877457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaAsBr_sample_29117_relaxed.cif,-0.40256906,KNaAsBr_sample_29117,1.5,0.5
CrystalLLM-gen,formula_KNbO2_sample_14119_relaxed.cif,-0.0017067865,-11.7763788956101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNbO2_sample_14119_relaxed.cif,-1.1651918,KNbO2_sample_14119,6.0,0.0
CrystalLLM-gen,formula_KNaInAs_sample_13409_relaxed.cif,-0.0031508505,-0.0736186733351204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaInAs_sample_13409_relaxed.cif,0.25028282,KNaInAs_sample_13409,1.0,0.0
CrystalLLM-gen,formula_KRbBi_sample_19396_relaxed.cif,-0.002846539,-0.2828894890924776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbBi_sample_19396_relaxed.cif,-0.38248593,KRbBi_sample_19396,2.0,0.816496580927726
CrystalLLM-gen,formula_La2CuPb_sample_14288_relaxed.cif,-0.00070504844,-1.2222424851542832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2CuPb_sample_14288_relaxed.cif,-0.3670715,La2CuPb_sample_14288,3.75,2.0463381929681126
CrystalLLM-gen,formula_La2CoSn_sample_17114_relaxed.cif,-9.316951e-06,-0.85490597491383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2CoSn_sample_17114_relaxed.cif,-0.4977664,La2CoSn_sample_17114,2.0,0.7071067811865476
CrystalLLM-gen,formula_La(GeIr)2_sample_4903_relaxed.cif,-0.00014056638,-2.527524184902956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La(GeIr)2_sample_4903_relaxed.cif,-0.49312997,La(GeIr)2_sample_4903,2.8,0.7483314773547882
CrystalLLM-gen,formula_KNaEuCl_sample_8185_relaxed.cif,0.99941003,-0.9124939004677968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaEuCl_sample_8185_relaxed.cif,-1.6480905,KNaEuCl_sample_8185,1.25,0.4330127018922193
CrystalLLM-gen,formula_KNaHSO4_sample_1755_relaxed.cif,0.9984293,-1.4452417533469843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaHSO4_sample_1755_relaxed.cif,-1.5904443,KNaHSO4_sample_1755,1.875,1.2686114456365274
CrystalLLM-gen,formula_KVCuSe_sample_6280_relaxed.cif,0.99672174,-2.064600735311925e-05,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KVCuSe_sample_6280_relaxed.cif,-0.256464,KVCuSe_sample_6280,2.0,1.0
CrystalLLM-gen,formula_KPS3_sample_2737_relaxed.cif,0.99976194,-0.3662480874342063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KPS3_sample_2737_relaxed.cif,-0.7138066,KPS3_sample_2737,1.8,1.6000000000000003
CrystalLLM-gen,formula_KNaSbCl_sample_5530_relaxed.cif,0.008770503,-0.6315599683694031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaSbCl_sample_5530_relaxed.cif,-0.9093045,KNaSbCl_sample_5530,1.25,0.4330127018922193
CrystalLLM-gen,formula_La2AgS2_sample_1606_relaxed.cif,0.99806714,-0.5023073920243162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2AgS2_sample_1606_relaxed.cif,-2.493378,La2AgS2_sample_1606,2.0,0.0
CrystalLLM-gen,formula_KRbScF_sample_17214_relaxed.cif,-3.6112964e-05,-0.0554499724415744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbScF_sample_17214_relaxed.cif,-2.8468647,KRbScF_sample_17214,1.0,0.0
CrystalLLM-gen,formula_KBaSb2O_sample_1723_relaxed.cif,0.9978056,-0.1191564286594115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KBaSb2O_sample_1723_relaxed.cif,-0.8088633,KBaSb2O_sample_1723,1.2,0.4
CrystalLLM-gen,formula_KH2IO_sample_9075_relaxed.cif,0.99845386,-3.291809155030899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KH2IO_sample_9075_relaxed.cif,-1.0039873,KH2IO_sample_9075,1.2,0.4000000000000001
CrystalLLM-gen,formula_La(GePt)2_sample_7775_relaxed.cif,2.970919e-05,-0.6346551505802739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La(GePt)2_sample_7775_relaxed.cif,-0.88910496,La(GePt)2_sample_7775,4.8,1.6000000000000003
CrystalLLM-gen,formula_KNaNb2O2_sample_14024_relaxed.cif,-0.0006747134,-0.1131065676812344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaNb2O2_sample_14024_relaxed.cif,-1.4517251,KNaNb2O2_sample_14024,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_KEuSiS3_sample_17088_relaxed.cif,-0.0001581274,-1.516469493373475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KEuSiS3_sample_17088_relaxed.cif,-1.4793737,KEuSiS3_sample_17088,2.1666666666666665,1.2133516482134197
CrystalLLM-gen,formula_KLiLaCl_sample_3180_relaxed.cif,-0.00030703843,-0.7425070377141212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiLaCl_sample_3180_relaxed.cif,-1.3958149,KLiLaCl_sample_3180,1.0,0.0
CrystalLLM-gen,formula_KRbYbVO2_sample_15630_relaxed.cif,0.0004739724,-0.9716510081038432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbYbVO2_sample_15630_relaxed.cif,-1.7276943,KRbYbVO2_sample_15630,2.5,1.8027756377319946
CrystalLLM-gen,formula_La(AlGe)2_sample_5075_relaxed.cif,0.0006465651,-0.8305014191812354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La(AlGe)2_sample_5075_relaxed.cif,-0.5303286,La(AlGe)2_sample_5075,4.4,2.8000000000000003
CrystalLLM-gen,formula_KBaSb2Cl_sample_21601_relaxed.cif,0.9972533,-0.0130693857762762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KBaSb2Cl_sample_21601_relaxed.cif,-1.3327696,KBaSb2Cl_sample_21601,1.4,0.4898979485566356
CrystalLLM-gen,formula_KInAgCl_sample_20682_relaxed.cif,1.0017091,-0.426261081217869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KInAgCl_sample_20682_relaxed.cif,-0.51680267,KInAgCl_sample_20682,1.25,0.4330127018922193
CrystalLLM-gen,formula_KNaLaTa2O5_sample_24332_relaxed.cif,0.00060432404,-2.341425586376411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaLaTa2O5_sample_24332_relaxed.cif,-2.5274205,KNaLaTa2O5_sample_24332,2.4,1.2
CrystalLLM-gen,formula_La2AlN_sample_19293_relaxed.cif,-0.00079504773,-6.537446972404816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2AlN_sample_19293_relaxed.cif,-0.82933486,La2AlN_sample_19293,1.5,0.5
CrystalLLM-gen,formula_La2CuTe4_sample_2021_relaxed.cif,0.99964523,-0.2626861641179288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2CuTe4_sample_2021_relaxed.cif,-1.3867993,La2CuTe4_sample_2021,2.0,1.0690449676496976
CrystalLLM-gen,formula_KNbO3_sample_17678_relaxed.cif,0.0010744706,-4.56115255500075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNbO3_sample_17678_relaxed.cif,-1.6587434,KNbO3_sample_17678,2.0,0.6324555320336759
CrystalLLM-gen,formula_KYO_sample_4733_relaxed.cif,0.000171341,-5.0871768824419545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KYO_sample_4733_relaxed.cif,-2.264687,KYO_sample_4733,1.0,0.0
CrystalLLM-gen,formula_KNaMoCl_sample_2644_relaxed.cif,0.005950235,-0.2568124851412684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaMoCl_sample_2644_relaxed.cif,-0.5630528,KNaMoCl_sample_2644,1.25,0.4330127018922193
CrystalLLM-gen,formula_KHPd2_sample_12028_relaxed.cif,-0.00056197867,-1.733610549482227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KHPd2_sample_12028_relaxed.cif,-0.13802832,KHPd2_sample_12028,1.75,0.82915619758885
CrystalLLM-gen,formula_KRbCuF_sample_29123_relaxed.cif,-0.0019257329,-0.4350693513125665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbCuF_sample_29123_relaxed.cif,-0.816746,KRbCuF_sample_29123,1.0,0.0
CrystalLLM-gen,formula_KNaPrNbO2_sample_16002_relaxed.cif,0.9995744,-0.3397609511233962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaPrNbO2_sample_16002_relaxed.cif,-1.4259242,KNaPrNbO2_sample_16002,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_La2Ge6Pd_sample_22178_relaxed.cif,-9.035319e-05,-3.5409649782926205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2Ge6Pd_sample_22178_relaxed.cif,-0.35230714,La2Ge6Pd_sample_22178,2.888888888888889,1.852592444503674
CrystalLLM-gen,formula_KBaNb2O4_sample_11714_relaxed.cif,-0.0009849295,-0.5735096334958751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KBaNb2O4_sample_11714_relaxed.cif,-2.1125154,KBaNb2O4_sample_11714,3.5,2.23606797749979
CrystalLLM-gen,formula_La2AlGe3_sample_22807_relaxed.cif,-0.00016132742,-4.755382804962894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2AlGe3_sample_22807_relaxed.cif,0.0031153858,La2AlGe3_sample_22807,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_KNaPrI_sample_26928_relaxed.cif,0.0048510805,-0.3455799938332605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaPrI_sample_26928_relaxed.cif,-0.8392863,KNaPrI_sample_26928,1.25,0.4330127018922193
CrystalLLM-gen,formula_KBaSiHO4_sample_1348_relaxed.cif,0.9995314,-1.2324207362957145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KBaSiHO4_sample_1348_relaxed.cif,-2.622537,KBaSiHO4_sample_1348,2.0,1.3228756555322954
CrystalLLM-gen,formula_KEuPSe3_sample_3194_relaxed.cif,0.0024902187,-0.1114143312202625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KEuPSe3_sample_3194_relaxed.cif,-1.1349452,KEuPSe3_sample_3194,3.3333333333333335,3.299831645537221
CrystalLLM-gen,formula_KTlO_sample_21881_relaxed.cif,-0.0006281398,-0.2768089058836394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KTlO_sample_21881_relaxed.cif,-0.9104557,KTlO_sample_21881,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_KRbMnF2_sample_7598_relaxed.cif,0.9971975,-0.0548152017433001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KRbMnF2_sample_7598_relaxed.cif,-3.1241953,KRbMnF2_sample_7598,1.4,0.4898979485566356
CrystalLLM-gen,formula_KTeBr2_sample_28490_relaxed.cif,0.9970695,-0.0704232518532873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KTeBr2_sample_28490_relaxed.cif,-1.2680889,KTeBr2_sample_28490,1.0,0.0
CrystalLLM-gen,formula_KPRu_sample_4700_relaxed.cif,-0.0002197735,-1.8128714568265143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KPRu_sample_4700_relaxed.cif,-0.65827304,KPRu_sample_4700,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_KNaPrCl_sample_8878_relaxed.cif,0.00020923093,-0.7537164298344478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaPrCl_sample_8878_relaxed.cif,-1.5289841,KNaPrCl_sample_8878,1.25,0.4330127018922193
CrystalLLM-gen,formula_KVS2_sample_14150_relaxed.cif,0.99707174,-0.7758239766546792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KVS2_sample_14150_relaxed.cif,-1.3590512,KVS2_sample_14150,2.5,1.118033988749895
CrystalLLM-gen,formula_La2CuI5_sample_27245_relaxed.cif,0.008044906,-0.0532019972173954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_La2CuI5_sample_27245_relaxed.cif,-1.4315162,La2CuI5_sample_27245,3.0,1.5811388300841898
CrystalLLM-gen,formula_KCaCN2_sample_25511_relaxed.cif,0.001188267,-0.5563383454165141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCaCN2_sample_25511_relaxed.cif,-0.32931733,KCaCN2_sample_25511,1.4,0.8000000000000002
CrystalLLM-gen,formula_KNO_sample_16835_relaxed.cif,0.0008847043,-4.867016255280229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNO_sample_16835_relaxed.cif,-0.8067037,KNO_sample_16835,3.3333333333333335,3.2998316455372216
CrystalLLM-gen,formula_KLiSiHO4_sample_8148_relaxed.cif,0.9998145,-0.3329206781087787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KLiSiHO4_sample_8148_relaxed.cif,-2.3177748,KLiSiHO4_sample_8148,2.375,1.5761900266148114
CrystalLLM-gen,formula_KNaCl2_sample_14927_relaxed.cif,0.9998665,-0.1188074743879168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaCl2_sample_14927_relaxed.cif,-2.0898664,KNaCl2_sample_14927,3.0,1.224744871391589
CrystalLLM-gen,formula_KTe_sample_13809_relaxed.cif,-0.0034622923,-0.5323840483787431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KTe_sample_13809_relaxed.cif,-0.33206403,KTe_sample_13809,2.0,0.0
CrystalLLM-gen,formula_KNbAgS_sample_27042_relaxed.cif,0.99886847,-0.0528431791173048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNbAgS_sample_27042_relaxed.cif,1.1366309,KNbAgS_sample_27042,1.0,0.0
CrystalLLM-gen,formula_KNaWO5_sample_11039_relaxed.cif,0.99860215,-2.157386040017752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaWO5_sample_11039_relaxed.cif,-2.0351627,KNaWO5_sample_11039,2.0,1.3228756555322954
CrystalLLM-gen,formula_KNaCeF_sample_15097_relaxed.cif,0.001746811,-0.0939399794245601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KNaCeF_sample_15097_relaxed.cif,-2.670651,KNaCeF_sample_15097,1.25,0.4330127018922193
CrystalLLM-gen,formula_KCaH2_sample_11807_relaxed.cif,0.9968704,-0.2320400606580636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCaH2_sample_11807_relaxed.cif,0.40498558,KCaH2_sample_11807,1.0,0.0
CrystalLLM-gen,formula_KCu3S4_sample_6029_relaxed.cif,-0.002008725,-0.9171089178048252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part1/formula_KCu3S4_sample_6029_relaxed.cif,-0.557191,KCu3S4_sample_6029,3.625,1.4947825928876748
CrystalLLM-gen,formula_LiMnPO_sample_24539_relaxed.cif,0.0009910688,-0.2104255192606212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnPO_sample_24539_relaxed.cif,-1.2837337,LiMnPO_sample_24539,1.25,0.4330127018922193
CrystalLLM-gen,formula_LiLa2CuO3_sample_1633_relaxed.cif,-0.0022259913,-0.7722303445158655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiLa2CuO3_sample_1633_relaxed.cif,-2.6389208,LiLa2CuO3_sample_1633,2.142857142857143,1.456862718169367
CrystalLLM-gen,formula_LiNiH_sample_27955_relaxed.cif,-0.00217776,-2.462432120426823e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNiH_sample_27955_relaxed.cif,-0.16661434,LiNiH_sample_27955,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LiAgSnS3_sample_10603_relaxed.cif,1.001372,-0.3414407938064509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAgSnS3_sample_10603_relaxed.cif,-0.7516227,LiAgSnS3_sample_10603,2.8333333333333335,0.3726779962499649
CrystalLLM-gen,formula_LiCoO2_sample_14561_relaxed.cif,-0.0022953935,-0.1079544615865966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCoO2_sample_14561_relaxed.cif,0.834986,LiCoO2_sample_14561,2.0,1.224744871391589
CrystalLLM-gen,formula_LiMgRh_sample_3415_relaxed.cif,-0.0004428476,-2.8496514352705424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMgRh_sample_3415_relaxed.cif,-0.41075128,LiMgRh_sample_3415,2.0,0.816496580927726
CrystalLLM-gen,formula_LiCuSnS2_sample_18287_relaxed.cif,0.00310814,-2.3258940397627605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuSnS2_sample_18287_relaxed.cif,-0.5558182,LiCuSnS2_sample_18287,2.8,0.39999999999999997
CrystalLLM-gen,formula_LiFe(CO3)2_sample_20901_relaxed.cif,0.99680865,-1.5684522314172675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe(CO3)2_sample_20901_relaxed.cif,-1.3249172,LiFe(CO3)2_sample_20901,1.7,1.268857754044952
CrystalLLM-gen,formula_LiNi2PHO5_sample_3283_relaxed.cif,1.0001106,-0.4573832489754813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNi2PHO5_sample_3283_relaxed.cif,-1.6238121,LiNi2PHO5_sample_3283,2.0,1.0
CrystalLLM-gen,formula_LiFe2Mo2Cl2O5_sample_10749_relaxed.cif,0.99908376,-0.7066441242558008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe2Mo2Cl2O5_sample_10749_relaxed.cif,-1.6921183,LiFe2Mo2Cl2O5_sample_10749,2.75,0.5951190357119042
CrystalLLM-gen,formula_LiCuSiO3_sample_18055_relaxed.cif,0.002439674,-0.0680789419684249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuSiO3_sample_18055_relaxed.cif,-1.7931336,LiCuSiO3_sample_18055,1.5,0.7637626158259734
CrystalLLM-gen,formula_LiLaFeO3_sample_12897_relaxed.cif,0.9993136,-1.4137830824607756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiLaFeO3_sample_12897_relaxed.cif,-2.6514747,LiLaFeO3_sample_12897,2.1666666666666665,1.343709624716425
CrystalLLM-gen,formula_LiFeSeO4_sample_26749_relaxed.cif,0.99742293,-0.8282101586838679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeSeO4_sample_26749_relaxed.cif,-1.7120886,LiFeSeO4_sample_26749,2.4285714285714284,1.2936264483053452
CrystalLLM-gen,formula_LiCrF2_sample_24044_relaxed.cif,0.0064599626,-2.1727930187373066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCrF2_sample_24044_relaxed.cif,-2.512499,LiCrF2_sample_24044,4.0,1.4142135623730951
CrystalLLM-gen,formula_LiFeNiO2_sample_20884_relaxed.cif,-0.00030478835,-1.908857949001757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeNiO2_sample_20884_relaxed.cif,-0.8667344,LiFeNiO2_sample_20884,1.4,0.4898979485566356
CrystalLLM-gen,formula_LiMn(FeO)3_sample_27835_relaxed.cif,1.0017414,-0.5084064837581405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn(FeO)3_sample_27835_relaxed.cif,-1.6013049,LiMn(FeO)3_sample_27835,3.0,0.8660254037844386
CrystalLLM-gen,formula_LiAlSi_sample_13907_relaxed.cif,0.00020422786,-1.7354648875969425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAlSi_sample_13907_relaxed.cif,-0.14126024,LiAlSi_sample_13907,5.333333333333333,1.8856180831641267
CrystalLLM-gen,formula_LiCrNiO2_sample_24881_relaxed.cif,0.0009548478,-1.8470439699920569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCrNiO2_sample_24881_relaxed.cif,-1.0312455,LiCrNiO2_sample_24881,1.4,0.8
CrystalLLM-gen,formula_LiMnO2_sample_9399_relaxed.cif,0.9934437,-0.3708496137663229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnO2_sample_9399_relaxed.cif,-1.9093626,LiMnO2_sample_9399,4.0,0.0
CrystalLLM-gen,formula_LiPN_sample_29707_relaxed.cif,0.99864197,-0.235716498333227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiPN_sample_29707_relaxed.cif,0.39532122,LiPN_sample_29707,1.0,0.0
CrystalLLM-gen,formula_LiTiCoO4_sample_11838_relaxed.cif,0.9999893,-0.4521185566707223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTiCoO4_sample_11838_relaxed.cif,-2.327232,LiTiCoO4_sample_11838,3.357142857142857,1.444553458296906
CrystalLLM-gen,formula_LiMn2F3_sample_10430_relaxed.cif,1.0013767,-0.1852355844265915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2F3_sample_10430_relaxed.cif,-2.6240795,LiMn2F3_sample_10430,2.0,1.0
CrystalLLM-gen,formula_LiFeCo2O3_sample_6203_relaxed.cif,-0.0006735921,-2.327010901644857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeCo2O3_sample_6203_relaxed.cif,-1.5364891,LiFeCo2O3_sample_6203,3.142857142857143,0.9897433186107869
CrystalLLM-gen,formula_LiMgHg_sample_23267_relaxed.cif,-0.0032867268,-0.3554587545277411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMgHg_sample_23267_relaxed.cif,-0.29339758,LiMgHg_sample_23267,2.0,0.816496580927726
CrystalLLM-gen,formula_LiMn3O4_sample_7099_relaxed.cif,0.99879813,-2.1471628726134395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn3O4_sample_7099_relaxed.cif,-1.7933557,LiMn3O4_sample_7099,3.125,0.5994789404140899
CrystalLLM-gen,formula_LiMnF3_sample_1115_relaxed.cif,1.001063,-0.6911988658732631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnF3_sample_1115_relaxed.cif,-2.9324455,LiMnF3_sample_1115,3.0,1.4142135623730951
CrystalLLM-gen,formula_LiMnMoClO2_sample_27677_relaxed.cif,0.99748254,-0.2240602513434884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnMoClO2_sample_27677_relaxed.cif,-1.6504002,LiMnMoClO2_sample_27677,3.3333333333333335,0.7453559924999298
CrystalLLM-gen,formula_LiAlSiO3_sample_3469_relaxed.cif,0.997283,-1.252287365530269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAlSiO3_sample_3469_relaxed.cif,-2.760072,LiAlSiO3_sample_3469,2.0,0.5773502691896257
CrystalLLM-gen,formula_LiCdIn_sample_26112_relaxed.cif,-0.0013050027,-0.6344658302382347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCdIn_sample_26112_relaxed.cif,-0.15402874,LiCdIn_sample_26112,3.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LiSi_sample_14914_relaxed.cif,0.99730444,-1.7301445592215563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiSi_sample_14914_relaxed.cif,0.14183751,LiSi_sample_14914,2.0,0.0
CrystalLLM-gen,formula_LiFeF4_sample_10315_relaxed.cif,1.0004267,-3.914530079949748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeF4_sample_10315_relaxed.cif,-2.7282257,LiFeF4_sample_10315,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LiFeSiO3_sample_13432_relaxed.cif,0.99596953,-0.2129568703622911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeSiO3_sample_13432_relaxed.cif,-2.665912,LiFeSiO3_sample_13432,1.6666666666666667,0.74535599249993
CrystalLLM-gen,formula_LiCrO_sample_10146_relaxed.cif,-0.00040373206,-7.617865250240219e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCrO_sample_10146_relaxed.cif,-1.3835155,LiCrO_sample_10146,3.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_LiMn2PHO5_sample_23605_relaxed.cif,0.99896765,-1.1042611193923946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2PHO5_sample_23605_relaxed.cif,-2.1556385,LiMn2PHO5_sample_23605,2.2,1.4
CrystalLLM-gen,formula_LiTiFeO2_sample_22019_relaxed.cif,0.0376959,-0.2216826488803074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTiFeO2_sample_22019_relaxed.cif,-2.021671,LiTiFeO2_sample_22019,2.0,0.0
CrystalLLM-gen,formula_LiNiCO_sample_21616_relaxed.cif,0.99893737,-0.9857884529714078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNiCO_sample_21616_relaxed.cif,-1.1813034,LiNiCO_sample_21616,1.0,0.0
CrystalLLM-gen,formula_LiCuO_sample_22852_relaxed.cif,0.001132302,-1.974165037563404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuO_sample_22852_relaxed.cif,-1.1768417,LiCuO_sample_22852,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LiTi2O4_sample_28184_relaxed.cif,0.0020989552,-1.750877070647702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTi2O4_sample_28184_relaxed.cif,-2.9084344,LiTi2O4_sample_28184,2.5714285714285716,0.9035079029052513
CrystalLLM-gen,formula_LiCdHg_sample_2007_relaxed.cif,-0.0011428744,-0.1690580608881289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCdHg_sample_2007_relaxed.cif,-0.24215311,LiCdHg_sample_2007,3.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LiMn2F5_sample_12284_relaxed.cif,0.9999993,-0.3741390713281929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2F5_sample_12284_relaxed.cif,-2.949511,LiMn2F5_sample_12284,3.875,1.2686114456365274
CrystalLLM-gen,formula_LiMnO_sample_16749_relaxed.cif,-0.0004795827,-7.103928503832371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnO_sample_16749_relaxed.cif,-0.8174957,LiMnO_sample_16749,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LiFe(PO3)2_sample_24328_relaxed.cif,0.99773777,-0.8788217281768845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe(PO3)2_sample_24328_relaxed.cif,-1.7901292,LiFe(PO3)2_sample_24328,1.6,0.8
CrystalLLM-gen,formula_LiAlCu_sample_18393_relaxed.cif,-0.0014517345,-1.6849453154032494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAlCu_sample_18393_relaxed.cif,-0.2335927,LiAlCu_sample_18393,8.666666666666666,0.4714045207910317
CrystalLLM-gen,formula_LiCuSnO3_sample_13803_relaxed.cif,1.0050968,-0.1206826970204964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuSnO3_sample_13803_relaxed.cif,-1.5331006,LiCuSnO3_sample_13803,2.5,0.7637626158259734
CrystalLLM-gen,formula_LiFe2(OF2)2_sample_24981_relaxed.cif,0.9998212,-0.3964623923682617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe2(OF2)2_sample_24981_relaxed.cif,-2.301804,LiFe2(OF2)2_sample_24981,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LiCuF5_sample_25356_relaxed.cif,1.0011455,-0.7118275970158862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuF5_sample_25356_relaxed.cif,-1.9400396,LiCuF5_sample_25356,1.7142857142857142,1.0301575072754254
CrystalLLM-gen,formula_LiFe2O2F3_sample_28087_relaxed.cif,0.9995278,-4.027212549761305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe2O2F3_sample_28087_relaxed.cif,-2.1794968,LiFe2O2F3_sample_28087,2.375,0.8569568250501305
CrystalLLM-gen,formula_LiMnCr2O3_sample_18460_relaxed.cif,1.0009533,-0.4159492776338078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnCr2O3_sample_18460_relaxed.cif,-1.6916589,LiMnCr2O3_sample_18460,2.7142857142857144,1.0301575072754257
CrystalLLM-gen,formula_LiCoNiO2_sample_1074_relaxed.cif,0.00016831979,-7.560188749749888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCoNiO2_sample_1074_relaxed.cif,-0.31831837,LiCoNiO2_sample_1074,2.0,0.8944271909999159
CrystalLLM-gen,formula_LiAlFeO3_sample_21315_relaxed.cif,0.9990338,-1.0501860483831316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAlFeO3_sample_21315_relaxed.cif,-2.5614963,LiAlFeO3_sample_21315,2.5,1.2583057392117916
CrystalLLM-gen,formula_LiMgSn_sample_23941_relaxed.cif,0.002015762,-0.8521129766783417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMgSn_sample_23941_relaxed.cif,-0.2201568,LiMgSn_sample_23941,2.0,0.816496580927726
CrystalLLM-gen,formula_LiNi(CO3)2_sample_21639_relaxed.cif,0.9975836,-0.404597745688235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNi(CO3)2_sample_21639_relaxed.cif,-0.8350253,LiNi(CO3)2_sample_21639,1.8,1.4000000000000001
CrystalLLM-gen,formula_LiNiO_sample_18704_relaxed.cif,-0.0024960712,-1.995189497441884e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNiO_sample_18704_relaxed.cif,-1.0591336,LiNiO_sample_18704,3.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_LiCdGe_sample_8443_relaxed.cif,-0.0013051629,6.111788545411477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCdGe_sample_8443_relaxed.cif,-0.20258163,LiCdGe_sample_8443,5.333333333333333,1.8856180831641267
CrystalLLM-gen,formula_LiTiFeO3_sample_19622_relaxed.cif,0.99935544,-1.6560414181676997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTiFeO3_sample_19622_relaxed.cif,-2.377922,LiTiFeO3_sample_19622,3.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_LiMgAg_sample_19302_relaxed.cif,-0.0011823662,-0.3848074138152653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMgAg_sample_19302_relaxed.cif,-0.20068449,LiMgAg_sample_19302,2.0,0.816496580927726
CrystalLLM-gen,formula_LiCuO2_sample_10445_relaxed.cif,-1.0564923e-05,-0.678386751385958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuO2_sample_10445_relaxed.cif,-1.1138755,LiCuO2_sample_10445,3.0,0.0
CrystalLLM-gen,formula_LiFePO4_sample_9722_relaxed.cif,0.99918675,-1.114841045221298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFePO4_sample_9722_relaxed.cif,-1.5928292,LiFePO4_sample_9722,1.8571428571428572,0.989743318610787
CrystalLLM-gen,formula_LiCdPb_sample_10353_relaxed.cif,-0.00040028617,-0.7903584962474968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCdPb_sample_10353_relaxed.cif,-0.2121821,LiCdPb_sample_10353,3.0,0.816496580927726
CrystalLLM-gen,formula_LiCuF3_sample_17098_relaxed.cif,0.016536606,-0.0871062911947436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuF3_sample_17098_relaxed.cif,-1.4179755,LiCuF3_sample_17098,1.6,0.4898979485566356
CrystalLLM-gen,formula_LiCuSnO2_sample_26600_relaxed.cif,0.011242658,-0.2064328053088701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuSnO2_sample_26600_relaxed.cif,-1.2096559,LiCuSnO2_sample_26600,1.6,0.4898979485566356
CrystalLLM-gen,formula_LiDyAl_sample_15292_relaxed.cif,-0.0010683537,-0.6263405707626246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiDyAl_sample_15292_relaxed.cif,-0.21557826,LiDyAl_sample_15292,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_LiMnFeO2_sample_6105_relaxed.cif,0.9961605,-0.1207303349063983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnFeO2_sample_6105_relaxed.cif,-1.7155403,LiMnFeO2_sample_6105,2.0,0.0
CrystalLLM-gen,formula_LiFeOF2_sample_24736_relaxed.cif,0.99783826,-0.9755427098438532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeOF2_sample_24736_relaxed.cif,-2.3361425,LiFeOF2_sample_24736,2.8,0.7483314773547882
CrystalLLM-gen,formula_LiMnF2_sample_5510_relaxed.cif,1.000256,-1.7937327855700491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnF2_sample_5510_relaxed.cif,-2.7119439,LiMnF2_sample_5510,2.25,0.82915619758885
CrystalLLM-gen,formula_LiTiFe2O5_sample_18244_relaxed.cif,0.999176,-0.2901858643064836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTiFe2O5_sample_18244_relaxed.cif,-2.379225,LiTiFe2O5_sample_18244,3.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LiGdHg_sample_16639_relaxed.cif,-0.0003477931,-0.2459745141807038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiGdHg_sample_16639_relaxed.cif,-0.5092248,LiGdHg_sample_16639,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_LiMn2O_sample_22188_relaxed.cif,0.95347965,-0.1711737475997279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2O_sample_22188_relaxed.cif,-1.0347791,LiMn2O_sample_22188,1.0,0.0
CrystalLLM-gen,formula_LiAlNi_sample_699_relaxed.cif,0.00031489134,-0.4055939753334512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAlNi_sample_699_relaxed.cif,-0.4403051,LiAlNi_sample_699,8.666666666666666,0.4714045207910317
CrystalLLM-gen,formula_LiCdAu_sample_13357_relaxed.cif,0.99783826,-1.7695933398212331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCdAu_sample_13357_relaxed.cif,-0.32953435,LiCdAu_sample_13357,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_LiAgSn_sample_29737_relaxed.cif,-0.0005966425,-0.7352631513469744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAgSn_sample_29737_relaxed.cif,-0.24418207,LiAgSn_sample_29737,3.0,0.816496580927726
CrystalLLM-gen,formula_LiMn3O2_sample_12332_relaxed.cif,0.9985944,-0.155092753779383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn3O2_sample_12332_relaxed.cif,-1.4189824,LiMn3O2_sample_12332,4.0,1.4142135623730951
CrystalLLM-gen,formula_LiFeF2_sample_9451_relaxed.cif,0.9984518,-0.0139188850512226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeF2_sample_9451_relaxed.cif,-2.5773902,LiFeF2_sample_9451,2.0,0.0
CrystalLLM-gen,formula_LiMn2PO4F_sample_8438_relaxed.cif,1.0022166,-0.2146321751893232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2PO4F_sample_8438_relaxed.cif,-2.4038408,LiMn2PO4F_sample_8438,2.0,0.9428090415820634
CrystalLLM-gen,formula_LiMn2F4_sample_13043_relaxed.cif,1.0009748,-0.9776353910104282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2F4_sample_13043_relaxed.cif,-2.877924,LiMn2F4_sample_13043,2.5714285714285716,1.5907898179514348
CrystalLLM-gen,formula_LiMn4O4_sample_29355_relaxed.cif,0.0006148629,-0.6269350738098617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn4O4_sample_29355_relaxed.cif,-1.652989,LiMn4O4_sample_29355,3.111111111111111,0.5665577237325317
CrystalLLM-gen,formula_LiMnCO_sample_18602_relaxed.cif,-0.0025294349,-3.817178602207465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnCO_sample_18602_relaxed.cif,-0.5189872,LiMnCO_sample_18602,2.75,2.0463381929681126
CrystalLLM-gen,formula_LiAgF_sample_27144_relaxed.cif,0.00015484169,-0.0232089313348276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAgF_sample_27144_relaxed.cif,-1.8984482,LiAgF_sample_27144,3.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LiGdTl_sample_14196_relaxed.cif,-0.00060307607,-0.2225438209516667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiGdTl_sample_14196_relaxed.cif,-0.374865,LiGdTl_sample_14196,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_LiNiBiO2_sample_12806_relaxed.cif,0.00038156658,-3.1244731298092847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNiBiO2_sample_12806_relaxed.cif,-1.260695,LiNiBiO2_sample_12806,2.8,0.39999999999999997
CrystalLLM-gen,formula_LiCuSiO4_sample_3728_relaxed.cif,0.000845585,-0.2616281057825269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuSiO4_sample_3728_relaxed.cif,-1.9564407,LiCuSiO4_sample_3728,2.857142857142857,0.989743318610787
CrystalLLM-gen,formula_LiCu3O2_sample_14570_relaxed.cif,0.0010764748,-2.3710617592054386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCu3O2_sample_14570_relaxed.cif,-0.87887573,LiCu3O2_sample_14570,2.5,1.118033988749895
CrystalLLM-gen,formula_LiMn2O2F3_sample_26114_relaxed.cif,0.0153821595,-3.831150196303144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2O2F3_sample_26114_relaxed.cif,-2.211348,LiMn2O2F3_sample_26114,2.125,0.9270248108869579
CrystalLLM-gen,formula_LiFeWClO3_sample_24040_relaxed.cif,0.99766934,-3.560992412768565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeWClO3_sample_24040_relaxed.cif,-1.7631682,LiFeWClO3_sample_24040,2.4285714285714284,0.7284313590846836
CrystalLLM-gen,formula_LiTiMn2O5_sample_20370_relaxed.cif,0.99844253,-0.2491538584382787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTiMn2O5_sample_20370_relaxed.cif,-2.4978104,LiTiMn2O5_sample_20370,2.7777777777777777,1.227262335243029
CrystalLLM-gen,formula_LiMnBr2_sample_23024_relaxed.cif,0.016095454,-0.8557654609853143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnBr2_sample_23024_relaxed.cif,-0.88535583,LiMnBr2_sample_23024,3.0,0.0
CrystalLLM-gen,formula_LiTiO_sample_22887_relaxed.cif,0.0015681349,-2.3061317612225016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTiO_sample_22887_relaxed.cif,-1.8641133,LiTiO_sample_22887,3.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_LiGdRu_sample_9456_relaxed.cif,-0.00038453937,-0.1100188226092146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiGdRu_sample_9456_relaxed.cif,-3.47444,LiGdRu_sample_9456,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LiMn2PO5_sample_2327_relaxed.cif,1.0005336,-0.8001648713508901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2PO5_sample_2327_relaxed.cif,-2.397636,LiMn2PO5_sample_2327,1.8888888888888888,1.0999438818457405
CrystalLLM-gen,formula_LiMnCuSe_sample_4486_relaxed.cif,-0.0008989461,-2.759102792737677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnCuSe_sample_4486_relaxed.cif,-0.3340397,LiMnCuSe_sample_4486,6.5,0.5
CrystalLLM-gen,formula_LiMg_sample_16967_relaxed.cif,-0.0015255772,-5.504512844131541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMg_sample_16967_relaxed.cif,0.09522888,LiMg_sample_16967,8.0,0.0
CrystalLLM-gen,formula_LiCdBi_sample_23111_relaxed.cif,-0.0010071695,-0.5023184407933935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCdBi_sample_23111_relaxed.cif,0.37398311,LiCdBi_sample_23111,2.0,0.816496580927726
CrystalLLM-gen,formula_LiDyPt_sample_23578_relaxed.cif,-0.00088550895,-2.7644391861425874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiDyPt_sample_23578_relaxed.cif,-0.9271971,LiDyPt_sample_23578,2.0,0.816496580927726
CrystalLLM-gen,formula_LiCrF3_sample_20085_relaxed.cif,1.0002544,-0.1325136544744445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCrF3_sample_20085_relaxed.cif,-2.9762895,LiCrF3_sample_20085,3.2,0.7483314773547882
CrystalLLM-gen,formula_LiMnCrO2_sample_3917_relaxed.cif,0.9219729,-0.2544028636907293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnCrO2_sample_3917_relaxed.cif,-1.7320111,LiMnCrO2_sample_3917,2.4,0.4898979485566356
CrystalLLM-gen,formula_LiFeO_sample_17062_relaxed.cif,1.0000077,-4.365970496156458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeO_sample_17062_relaxed.cif,-0.55536103,LiFeO_sample_17062,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LiLaFeWO6_sample_21191_relaxed.cif,0.99829495,-1.0964684780607206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiLaFeWO6_sample_21191_relaxed.cif,-2.4405196,LiLaFeWO6_sample_21191,2.1,1.0440306508910548
CrystalLLM-gen,formula_LiAgF2_sample_24386_relaxed.cif,1.0006326,-1.5116766721926709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAgF2_sample_24386_relaxed.cif,-2.160284,LiAgF2_sample_24386,3.0,1.0
CrystalLLM-gen,formula_LiMnCl2_sample_2831_relaxed.cif,1.0012649,-0.880825902783756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnCl2_sample_2831_relaxed.cif,-1.1811932,LiMnCl2_sample_2831,3.0,0.0
CrystalLLM-gen,formula_LiFe2PHO5_sample_5740_relaxed.cif,0.99852836,-0.847923674354799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe2PHO5_sample_5740_relaxed.cif,-1.9828789,LiFe2PHO5_sample_5740,2.1,0.9433981132056604
CrystalLLM-gen,formula_LiAlAu_sample_26228_relaxed.cif,-0.0018125847,-0.2927904558919065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAlAu_sample_26228_relaxed.cif,-0.5960942,LiAlAu_sample_26228,2.0,0.816496580927726
CrystalLLM-gen,formula_LiMnV3O3_sample_8103_relaxed.cif,-0.00031470507,-0.3511060777322632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnV3O3_sample_8103_relaxed.cif,-1.5381528,LiMnV3O3_sample_8103,3.0,0.8660254037844386
CrystalLLM-gen,formula_LiTiSiO3_sample_4053_relaxed.cif,0.9983978,-2.472118897755976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTiSiO3_sample_4053_relaxed.cif,-2.4213524,LiTiSiO3_sample_4053,2.8333333333333335,0.3726779962499649
CrystalLLM-gen,formula_LiCuF_sample_13203_relaxed.cif,0.00015499443,-3.390577709494879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuF_sample_13203_relaxed.cif,-1.0276748,LiCuF_sample_13203,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_LiDyRh_sample_23732_relaxed.cif,-0.0007663369,-0.4900555841768079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiDyRh_sample_23732_relaxed.cif,-2.4373388,LiDyRh_sample_23732,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LiSb(TeO2)3_sample_20400_relaxed.cif,0.9971087,-0.855024432876139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiSb(TeO2)3_sample_20400_relaxed.cif,-1.5820892,LiSb(TeO2)3_sample_20400,2.272727272727273,0.7496555682941201
CrystalLLM-gen,formula_LiCd2_sample_5997_relaxed.cif,-0.00044173002,-0.3066974585257709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCd2_sample_5997_relaxed.cif,-0.17921352,LiCd2_sample_5997,3.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LiCuGeO4_sample_25828_relaxed.cif,0.9996927,-0.3958229289830768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuGeO4_sample_25828_relaxed.cif,-1.5007416,LiCuGeO4_sample_25828,2.4285714285714284,0.9035079029052513
CrystalLLM-gen,formula_LiGe_sample_8592_relaxed.cif,0.9970554,-0.7028244779925408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiGe_sample_8592_relaxed.cif,-0.2528842,LiGe_sample_8592,2.0,0.0
CrystalLLM-gen,formula_LiMn2OF4_sample_27915_relaxed.cif,0.999879,-0.1402087995918644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn2OF4_sample_27915_relaxed.cif,-2.6821053,LiMn2OF4_sample_27915,3.0,1.118033988749895
CrystalLLM-gen,formula_LiDyGa_sample_22413_relaxed.cif,-0.0013244562,-0.4578970991558164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiDyGa_sample_22413_relaxed.cif,-0.42737466,LiDyGa_sample_22413,2.0,0.816496580927726
CrystalLLM-gen,formula_LiMgIn_sample_27579_relaxed.cif,0.0012711287,-0.3296805668015427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMgIn_sample_27579_relaxed.cif,-0.15534572,LiMgIn_sample_27579,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_LiMn3O3_sample_8333_relaxed.cif,0.9969531,-0.710504481933524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn3O3_sample_8333_relaxed.cif,-1.683813,LiMn3O3_sample_8333,3.2857142857142856,0.45175395145262565
CrystalLLM-gen,formula_LiSbPd3_sample_118_relaxed.cif,-0.0018386692,-2.4394485946865787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiSbPd3_sample_118_relaxed.cif,-0.41302487,LiSbPd3_sample_118,7.6,1.8547236990991407
CrystalLLM-gen,formula_LiNiSn_sample_15038_relaxed.cif,0.00076504424,-1.6118207957292852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNiSn_sample_15038_relaxed.cif,-0.27033326,LiNiSn_sample_15038,10.0,0.0
CrystalLLM-gen,formula_LiPS2Br_sample_5449_relaxed.cif,0.99848115,-0.058799147518364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiPS2Br_sample_5449_relaxed.cif,-2.483294,LiPS2Br_sample_5449,1.6,0.4898979485566356
CrystalLLM-gen,formula_LiCuPO4_sample_16124_relaxed.cif,0.00053344294,-1.532342984849172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuPO4_sample_16124_relaxed.cif,-2.0402923,LiCuPO4_sample_16124,1.8571428571428572,0.9897433186107869
CrystalLLM-gen,formula_LiMnCuO2_sample_6216_relaxed.cif,0.00022406876,-1.5206597995067366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnCuO2_sample_6216_relaxed.cif,-1.1503682,LiMnCuO2_sample_6216,1.4,0.8
CrystalLLM-gen,formula_LiCuGeS3_sample_15780_relaxed.cif,1.0008337,-0.419863586289344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuGeS3_sample_15780_relaxed.cif,-0.6949245,LiCuGeS3_sample_15780,2.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_LiNiSbO2_sample_2706_relaxed.cif,0.9960463,-4.405141158171962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNiSbO2_sample_2706_relaxed.cif,-1.4588146,LiNiSbO2_sample_2706,2.4,0.4898979485566356
CrystalLLM-gen,formula_LiCuGe_sample_21025_relaxed.cif,0.003095094,-2.565187521809825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuGe_sample_21025_relaxed.cif,-0.049414784,LiCuGe_sample_21025,4.666666666666667,0.9428090415820634
CrystalLLM-gen,formula_LiFe2PO4F_sample_13931_relaxed.cif,0.99930763,-0.4416634600519836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe2PO4F_sample_13931_relaxed.cif,-2.266867,LiFe2PO4F_sample_13931,1.8888888888888888,0.8748897637790901
CrystalLLM-gen,formula_LiBiS2_sample_20736_relaxed.cif,0.9989704,-0.8267033739411541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiBiS2_sample_20736_relaxed.cif,-1.0185325,LiBiS2_sample_20736,6.0,0.0
CrystalLLM-gen,formula_LiCrOF_sample_29144_relaxed.cif,1.003018,-0.9369218025627284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCrOF_sample_29144_relaxed.cif,-2.2588143,LiCrOF_sample_29144,3.0,1.224744871391589
CrystalLLM-gen,formula_LiMn(CoO2)2_sample_5001_relaxed.cif,0.0011520758,-0.9092835135912176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn(CoO2)2_sample_5001_relaxed.cif,-1.6189224,LiMn(CoO2)2_sample_5001,4.5,0.5
CrystalLLM-gen,formula_LiMnF4_sample_21241_relaxed.cif,1.001481,-5.195883522641341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnF4_sample_21241_relaxed.cif,-2.792708,LiMnF4_sample_21241,2.5,1.2583057392117916
CrystalLLM-gen,formula_LiNi(PO3)2_sample_22805_relaxed.cif,0.99911535,-0.7771473042030586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNi(PO3)2_sample_22805_relaxed.cif,-2.244652,LiNi(PO3)2_sample_22805,1.9,0.9433981132056604
CrystalLLM-gen,formula_LiFeMoClO3_sample_3931_relaxed.cif,0.9988543,-1.1681008359029323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeMoClO3_sample_3931_relaxed.cif,-1.699538,LiFeMoClO3_sample_3931,2.5714285714285716,0.49487165930539345
CrystalLLM-gen,formula_LiCuSnS3_sample_14123_relaxed.cif,1.0002644,-0.3620497906813176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuSnS3_sample_14123_relaxed.cif,-0.7560657,LiCuSnS3_sample_14123,2.0,0.816496580927726
CrystalLLM-gen,formula_LiSb2_sample_5570_relaxed.cif,-0.00039433688,-1.6282116505398605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiSb2_sample_5570_relaxed.cif,-0.3521031,LiSb2_sample_5570,4.666666666666667,0.9428090415820634
CrystalLLM-gen,formula_LiNiOF_sample_10419_relaxed.cif,1.0008688,-0.3633038977611879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNiOF_sample_10419_relaxed.cif,-0.8285941,LiNiOF_sample_10419,1.5,0.5
CrystalLLM-gen,formula_LiMg4Ga_sample_10149_relaxed.cif,-0.00039845705,-0.5752814544414206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMg4Ga_sample_10149_relaxed.cif,-0.10736403,LiMg4Ga_sample_10149,8.0,3.8297084310253524
CrystalLLM-gen,formula_LiDyGe2_sample_17541_relaxed.cif,-0.0004519932,-0.0863449136203171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiDyGe2_sample_17541_relaxed.cif,-0.65092677,LiDyGe2_sample_17541,4.5,2.5
CrystalLLM-gen,formula_LiFeSiO4_sample_16496_relaxed.cif,0.9966489,-0.761544588239573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeSiO4_sample_16496_relaxed.cif,-2.2320888,LiFeSiO4_sample_16496,1.7142857142857142,0.880630571852711
CrystalLLM-gen,formula_LiCrCl2_sample_22363_relaxed.cif,0.003695242,-1.5594406208643112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCrCl2_sample_22363_relaxed.cif,-1.1451275,LiCrCl2_sample_22363,3.0,0.0
CrystalLLM-gen,formula_LiMg2_sample_24182_relaxed.cif,-0.00058981404,-2.981173514335125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMg2_sample_24182_relaxed.cif,-0.012624547,LiMg2_sample_24182,8.0,4.242640687119285
CrystalLLM-gen,formula_LiNiPO4_sample_11103_relaxed.cif,0.99704957,-0.6043643825439738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiNiPO4_sample_11103_relaxed.cif,-1.9729078,LiNiPO4_sample_11103,1.7142857142857142,0.880630571852711
CrystalLLM-gen,formula_LiMn(TeO2)3_sample_12946_relaxed.cif,0.99826443,-0.4188795142586732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn(TeO2)3_sample_12946_relaxed.cif,-1.6460792,LiMn(TeO2)3_sample_12946,2.5454545454545454,0.9875254992000196
CrystalLLM-gen,formula_LiSb_sample_20583_relaxed.cif,0.0015380383,-2.370816842801855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiSb_sample_20583_relaxed.cif,-0.3480103,LiSb_sample_20583,4.0,0.0
CrystalLLM-gen,formula_LiMn5O4_sample_6414_relaxed.cif,-0.0011041164,-1.1458688495091204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMn5O4_sample_6414_relaxed.cif,-1.6706198,LiMn5O4_sample_6414,4.8,1.1661903789690602
CrystalLLM-gen,formula_LiCrCuO2_sample_9036_relaxed.cif,1.0005038,-4.442138755138816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCrCuO2_sample_9036_relaxed.cif,-0.8741249,LiCrCuO2_sample_9036,2.0,0.8944271909999159
CrystalLLM-gen,formula_LiFeSnO2_sample_13472_relaxed.cif,0.0010356382,-3.752538111788241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeSnO2_sample_13472_relaxed.cif,-1.5088296,LiFeSnO2_sample_13472,2.0,0.8944271909999159
CrystalLLM-gen,formula_LiFe3O2_sample_4265_relaxed.cif,-0.0023965985,-0.24215047353021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe3O2_sample_4265_relaxed.cif,-1.1848602,LiFe3O2_sample_4265,3.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_LiMnCN_sample_3322_relaxed.cif,-6.394833e-05,-15.56232204749858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnCN_sample_3322_relaxed.cif,0.86712456,LiMnCN_sample_3322,1.0,0.0
CrystalLLM-gen,formula_LiDyAu_sample_19337_relaxed.cif,-0.0018644519,-2.8552424356541266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiDyAu_sample_19337_relaxed.cif,-0.10484941,LiDyAu_sample_19337,2.0,0.816496580927726
CrystalLLM-gen,formula_LiCuBi_sample_33_relaxed.cif,-0.00081113726,-2.151074964498613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuBi_sample_33_relaxed.cif,-0.016484603,LiCuBi_sample_33,4.666666666666667,0.9428090415820634
CrystalLLM-gen,formula_LiCuSn_sample_26653_relaxed.cif,0.0028314516,-1.3050307515289632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCuSn_sample_26653_relaxed.cif,-0.13575523,LiCuSn_sample_26653,10.0,0.0
CrystalLLM-gen,formula_LiAlRh_sample_22147_relaxed.cif,-0.00154645,-0.0770073671221902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAlRh_sample_22147_relaxed.cif,-0.7097771,LiAlRh_sample_22147,9.0,0.816496580927726
CrystalLLM-gen,formula_LiAlPt_sample_28214_relaxed.cif,-0.0033781603,-1.336941229071662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiAlPt_sample_28214_relaxed.cif,-0.81353354,LiAlPt_sample_28214,10.0,0.0
CrystalLLM-gen,formula_LiLaTi2O6_sample_13385_relaxed.cif,1.0009238,-1.2982667991596697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiLaTi2O6_sample_13385_relaxed.cif,-3.4308608,LiLaTi2O6_sample_13385,2.5,1.5
CrystalLLM-gen,formula_LiTiSiO2_sample_3719_relaxed.cif,0.9979806,-0.2515763704741048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiTiSiO2_sample_3719_relaxed.cif,-2.67935,LiTiSiO2_sample_3719,2.4,0.4898979485566356
CrystalLLM-gen,formula_LiCeGe2_sample_4507_relaxed.cif,0.0002546385,-0.0145074826427972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiCeGe2_sample_4507_relaxed.cif,-0.6464931,LiCeGe2_sample_4507,4.5,2.5
CrystalLLM-gen,formula_LiMnPO2_sample_11406_relaxed.cif,0.9997771,-0.2593648787027596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiMnPO2_sample_11406_relaxed.cif,-1.7835759,LiMnPO2_sample_11406,1.6,0.4898979485566356
CrystalLLM-gen,formula_LiFe(CoO)2_sample_28816_relaxed.cif,0.9977118,-0.1959322978023922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFe(CoO)2_sample_28816_relaxed.cif,-1.152236,LiFe(CoO)2_sample_28816,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LiFeOF_sample_20244_relaxed.cif,0.99723125,-3.784298936963872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part1/formula_LiFeOF_sample_20244_relaxed.cif,-0.81873333,LiFeOF_sample_20244,2.5,2.0615528128088303
CrystalLLM-gen,formula_Li2CuPClO3_sample_553_relaxed.cif,0.9981611,-0.3478564983929452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuPClO3_sample_553_relaxed.cif,-1.5351334,Li2CuPClO3_sample_553,1.75,1.299038105676658
CrystalLLM-gen,formula_Li2CuSiO4_sample_25003_relaxed.cif,0.00072244555,-0.3713404530575789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuSiO4_sample_25003_relaxed.cif,-1.9843299,Li2CuSiO4_sample_25003,2.0,1.0
CrystalLLM-gen,formula_LaBC_sample_12852_relaxed.cif,-0.0009345412,-0.8725145536595509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaBC_sample_12852_relaxed.cif,-0.42993125,LaBC_sample_12852,2.0,1.4142135623730951
CrystalLLM-gen,formula_Li2CuSnO3_sample_12203_relaxed.cif,0.0034500062,-0.2507126366491176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuSnO3_sample_12203_relaxed.cif,-1.5617762,Li2CuSnO3_sample_12203,2.857142857142857,0.8329931278350429
CrystalLLM-gen,formula_La2Sn_sample_27418_relaxed.cif,0.00020307302,-0.3662334208848879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2Sn_sample_27418_relaxed.cif,-0.67929876,La2Sn_sample_27418,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LaSnRh2_sample_3003_relaxed.cif,-0.000766024,-0.7777156385824244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSnRh2_sample_3003_relaxed.cif,-1.5127563,LaSnRh2_sample_3003,1.75,1.299038105676658
CrystalLLM-gen,formula_LaCuIO_sample_3057_relaxed.cif,0.99887,-0.2995300116142377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuIO_sample_3057_relaxed.cif,-1.9156181,LaCuIO_sample_3057,1.25,0.4330127018922193
CrystalLLM-gen,formula_LaInAg_sample_7549_relaxed.cif,-3.3445656e-05,-1.978658604315621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaInAg_sample_7549_relaxed.cif,0.27445132,LaInAg_sample_7549,4.666666666666667,0.9428090415820634
CrystalLLM-gen,formula_LaIn3Ni_sample_17878_relaxed.cif,-0.0010738708,-3.774787733576747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaIn3Ni_sample_17878_relaxed.cif,0.25497687,LaIn3Ni_sample_17878,2.4,1.3564659966250536
CrystalLLM-gen,formula_LaCuSn_sample_3247_relaxed.cif,0.0006712377,-1.083056305232601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuSn_sample_3247_relaxed.cif,-0.4477103,LaCuSn_sample_3247,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_La2Ni5_sample_8552_relaxed.cif,-0.00050878525,-3.9572812732240967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2Ni5_sample_8552_relaxed.cif,0.4152815,La2Ni5_sample_8552,5.428571428571429,4.716449719776908
CrystalLLM-gen,formula_La2Sn4Ir_sample_1226_relaxed.cif,0.00090552494,-2.559941249701483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2Sn4Ir_sample_1226_relaxed.cif,-0.025127664,La2Sn4Ir_sample_1226,3.2857142857142856,1.749635530559413
CrystalLLM-gen,formula_Li2CuF3_sample_10255_relaxed.cif,0.01699265,-0.1325821229094164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuF3_sample_10255_relaxed.cif,-2.2453692,Li2CuF3_sample_10255,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_Li2Cu2PO4F_sample_24178_relaxed.cif,0.0015255436,-0.3927147240514262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Cu2PO4F_sample_24178_relaxed.cif,-2.0398946,Li2Cu2PO4F_sample_24178,2.4,1.0198039027185568
CrystalLLM-gen,formula_LaEuZn_sample_17853_relaxed.cif,-0.00037381798,-0.0795019349014897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaEuZn_sample_17853_relaxed.cif,-0.25311148,LaEuZn_sample_17853,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LaAlO2_sample_7934_relaxed.cif,0.9987124,-7.12153843579227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAlO2_sample_7934_relaxed.cif,-3.7635417,LaAlO2_sample_7934,2.25,0.82915619758885
CrystalLLM-gen,formula_Li2CuPO4_sample_4830_relaxed.cif,0.9984342,-0.3357296515599471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuPO4_sample_4830_relaxed.cif,-1.9623815,Li2CuPO4_sample_4830,1.75,0.82915619758885
CrystalLLM-gen,formula_LaNdMnGe2_sample_16740_relaxed.cif,-0.0009525195,-3.6039308610527527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaNdMnGe2_sample_16740_relaxed.cif,-0.39428294,LaNdMnGe2_sample_16740,2.4,1.019803902718557
CrystalLLM-gen,formula_Li2CeBi2_sample_26658_relaxed.cif,1.0012218,-0.0769971491695476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CeBi2_sample_26658_relaxed.cif,-0.69780874,Li2CeBi2_sample_26658,4.0,2.0
CrystalLLM-gen,formula_Li2CrO2F_sample_18572_relaxed.cif,0.99733996,-1.8185012884304377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CrO2F_sample_18572_relaxed.cif,-2.0175462,Li2CrO2F_sample_18572,2.5,1.0408329997330663
CrystalLLM-gen,formula_Li2CuO2_sample_3508_relaxed.cif,-0.0006773621,-2.511516976328996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuO2_sample_3508_relaxed.cif,-0.89736354,Li2CuO2_sample_3508,2.0,0.6324555320336759
CrystalLLM-gen,formula_Li2CuNiO3_sample_2029_relaxed.cif,0.00085467845,-1.9082668968267864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuNiO3_sample_2029_relaxed.cif,-1.3844384,Li2CuNiO3_sample_2029,4.0,0.7559289460184544
CrystalLLM-gen,formula_LaPRu_sample_2973_relaxed.cif,-0.0010243282,-5.79651223771926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaPRu_sample_2973_relaxed.cif,-0.9329809,LaPRu_sample_2973,2.0,0.0
CrystalLLM-gen,formula_Li2FeCo2O3_sample_20393_relaxed.cif,0.0008554682,-0.1408046823630335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2FeCo2O3_sample_20393_relaxed.cif,-1.2858847,Li2FeCo2O3_sample_20393,2.375,0.4841229182759271
CrystalLLM-gen,formula_LaIn_sample_28290_relaxed.cif,-0.00071338564,2.8722409157398937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaIn_sample_28290_relaxed.cif,-0.49914992,LaIn_sample_28290,8.0,0.0
CrystalLLM-gen,formula_Li2CeO_sample_526_relaxed.cif,2.7541071e-05,-1.411364326064438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CeO_sample_526_relaxed.cif,-2.5643792,Li2CeO_sample_526,1.75,0.82915619758885
CrystalLLM-gen,formula_LaSnIr2_sample_21988_relaxed.cif,0.00052016973,-2.089288940700675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSnIr2_sample_21988_relaxed.cif,-0.77711713,LaSnIr2_sample_21988,2.0,0.7071067811865476
CrystalLLM-gen,formula_La3YAl4_sample_17528_relaxed.cif,-8.624047e-05,-3.040791270445519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La3YAl4_sample_17528_relaxed.cif,-0.360524,La3YAl4_sample_17528,7.75,2.680951323690902
CrystalLLM-gen,formula_LaPdPb_sample_18820_relaxed.cif,5.481392e-05,-1.605047826738462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaPdPb_sample_18820_relaxed.cif,-0.63629216,LaPdPb_sample_18820,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LaAl2Ni_sample_28906_relaxed.cif,-0.0007081516,-0.9527990921388696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAl2Ni_sample_28906_relaxed.cif,-0.5730792,LaAl2Ni_sample_28906,2.5,1.5
CrystalLLM-gen,formula_LaSb2Pd_sample_28729_relaxed.cif,7.349998e-05,-1.5362248263724558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSb2Pd_sample_28729_relaxed.cif,-0.96437514,LaSb2Pd_sample_28729,4.25,1.299038105676658
CrystalLLM-gen,formula_LaCuIrO3_sample_13317_relaxed.cif,0.9979979,-1.2689296162058312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuIrO3_sample_13317_relaxed.cif,-1.9315078,LaCuIrO3_sample_13317,2.5,0.9574271077563381
CrystalLLM-gen,formula_Li(CoO)2_sample_18217_relaxed.cif,-0.00059081614,-3.8260703999824894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li(CoO)2_sample_18217_relaxed.cif,-0.73897696,Li(CoO)2_sample_18217,2.4,0.8
CrystalLLM-gen,formula_LaSnPt_sample_8315_relaxed.cif,2.2355467e-05,-1.773510940682518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSnPt_sample_8315_relaxed.cif,-1.0939838,LaSnPt_sample_8315,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LaBIr_sample_26047_relaxed.cif,-0.0010552593,-0.6208063221507325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaBIr_sample_26047_relaxed.cif,-0.6844088,LaBIr_sample_26047,4.0,1.4142135623730951
CrystalLLM-gen,formula_Li2AgPb_sample_16618_relaxed.cif,-0.00036791712,-0.2749051721437046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2AgPb_sample_16618_relaxed.cif,-0.26623297,Li2AgPb_sample_16618,8.0,0.0
CrystalLLM-gen,formula_LaInCu_sample_18844_relaxed.cif,-0.00053996965,-0.7203190816282701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaInCu_sample_18844_relaxed.cif,0.23664644,LaInCu_sample_18844,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_La2Pb_sample_23999_relaxed.cif,0.0002424866,-0.3770158447186482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2Pb_sample_23999_relaxed.cif,-0.3544035,La2Pb_sample_23999,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li2CeSb_sample_16537_relaxed.cif,-0.00086672977,-1.747160483627819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CeSb_sample_16537_relaxed.cif,-0.66091144,Li2CeSb_sample_16537,4.5,0.8660254037844386
CrystalLLM-gen,formula_LaMgNiO_sample_12809_relaxed.cif,-0.00030290708,-3.29769248636985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaMgNiO_sample_12809_relaxed.cif,-2.2734184,LaMgNiO_sample_12809,2.0,0.0
CrystalLLM-gen,formula_La2GeC_sample_14863_relaxed.cif,-0.00060460716,-1.5701474731308906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2GeC_sample_14863_relaxed.cif,-0.4393158,La2GeC_sample_14863,1.5,0.5
CrystalLLM-gen,formula_LaCo_sample_1061_relaxed.cif,-0.0017290749,-1.316288364828172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCo_sample_1061_relaxed.cif,-4.318773,LaCo_sample_1061,2.0,0.0
CrystalLLM-gen,formula_LaCdHg_sample_24053_relaxed.cif,8.700788e-05,-0.4055495937135278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCdHg_sample_24053_relaxed.cif,-0.4079473,LaCdHg_sample_24053,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LaCuI_sample_20839_relaxed.cif,-0.00057294965,-1.6768670232210328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuI_sample_20839_relaxed.cif,-0.35180616,LaCuI_sample_20839,2.6666666666666665,2.3570226039551585
CrystalLLM-gen,formula_LaPPd_sample_8860_relaxed.cif,-0.00043620542,-1.9654774460633508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaPPd_sample_8860_relaxed.cif,-1.5200216,LaPPd_sample_8860,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LaEuHg_sample_9987_relaxed.cif,-0.00078191236,-0.1016879384700087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaEuHg_sample_9987_relaxed.cif,-0.46312085,LaEuHg_sample_9987,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LaCuSb2_sample_6875_relaxed.cif,0.00011083484,-1.3688937393309273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuSb2_sample_6875_relaxed.cif,-0.74052703,LaCuSb2_sample_6875,2.75,1.479019945774904
CrystalLLM-gen,formula_LaBRhC_sample_24433_relaxed.cif,0.00021686777,-10.207343364493372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaBRhC_sample_24433_relaxed.cif,0.22634381,LaBRhC_sample_24433,2.25,1.6393596310755
CrystalLLM-gen,formula_Li2CoWO2_sample_7400_relaxed.cif,-0.002820611,-2.930161293426603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CoWO2_sample_7400_relaxed.cif,-0.9851799,Li2CoWO2_sample_7400,2.3333333333333335,1.1055415967851334
CrystalLLM-gen,formula_LaCdAu_sample_3814_relaxed.cif,0.00034878403,-0.8647480413193339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCdAu_sample_3814_relaxed.cif,-0.6049882,LaCdAu_sample_3814,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LaZnSbO_sample_4969_relaxed.cif,0.9982275,-0.8737165209746981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaZnSbO_sample_4969_relaxed.cif,-1.7202466,LaZnSbO_sample_4969,1.5,0.5
CrystalLLM-gen,formula_LaCuOsO3_sample_17167_relaxed.cif,1.0010566,-0.5191833847304209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuOsO3_sample_17167_relaxed.cif,-1.8636776,LaCuOsO3_sample_17167,2.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_LaNiI_sample_29590_relaxed.cif,-0.00041159987,-3.614823628677406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaNiI_sample_29590_relaxed.cif,-0.6997895,LaNiI_sample_29590,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_Li2CuPO4F_sample_2917_relaxed.cif,-0.0015477911,-0.2038881622632948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuPO4F_sample_2917_relaxed.cif,-2.1388156,Li2CuPO4F_sample_2917,2.1666666666666665,1.118033988749895
CrystalLLM-gen,formula_LaCoOs_sample_11900_relaxed.cif,-0.0009072721,-0.3765680933383537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCoOs_sample_11900_relaxed.cif,-4.172611,LaCoOs_sample_11900,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Li2CrCuO2_sample_28540_relaxed.cif,-0.0004759729,-6.305855604790367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CrCuO2_sample_28540_relaxed.cif,-1.4162891,Li2CrCuO2_sample_28540,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_Li2(CuO)3_sample_9053_relaxed.cif,1.0002435,-0.7540957696788504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2(CuO)3_sample_9053_relaxed.cif,-1.2808152,Li2(CuO)3_sample_9053,3.0,0.8660254037844386
CrystalLLM-gen,formula_LaMgTl_sample_10206_relaxed.cif,0.0014183894,-0.1374787066219541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaMgTl_sample_10206_relaxed.cif,-0.23494989,LaMgTl_sample_10206,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_Li2CuSn_sample_755_relaxed.cif,0.00069914013,-1.168108461450705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuSn_sample_755_relaxed.cif,-0.31079483,Li2CuSn_sample_755,8.0,0.0
CrystalLLM-gen,formula_Li2Fe3SnO3_sample_12490_relaxed.cif,1.0007651,-0.5575495722762299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Fe3SnO3_sample_12490_relaxed.cif,-1.2723905,Li2Fe3SnO3_sample_12490,2.5555555555555554,1.0657403385139377
CrystalLLM-gen,formula_La2Mg_sample_3623_relaxed.cif,-0.00065850094,-1.1974338849867598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2Mg_sample_3623_relaxed.cif,0.0215448,La2Mg_sample_3623,6.666666666666667,1.247219128924647
CrystalLLM-gen,formula_Li2Cd_sample_19963_relaxed.cif,-0.0031661764,-0.3387287276329038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Cd_sample_19963_relaxed.cif,-0.211606,Li2Cd_sample_19963,2.0,0.816496580927726
CrystalLLM-gen,formula_La3OsI5_sample_10704_relaxed.cif,0.99977636,-0.0766682707056025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La3OsI5_sample_10704_relaxed.cif,-1.7351676,La3OsI5_sample_10704,1.8888888888888888,0.8748897637790901
CrystalLLM-gen,formula_Li2CuPO5_sample_27381_relaxed.cif,0.0012987033,-0.1738029465457589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuPO5_sample_27381_relaxed.cif,-2.0407429,Li2CuPO5_sample_27381,2.388888888888889,1.208253509496197
CrystalLLM-gen,formula_La2NiAs2_sample_15055_relaxed.cif,-0.0012244955,-1.428725985412505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2NiAs2_sample_15055_relaxed.cif,-1.7134643,La2NiAs2_sample_15055,1.8,0.9797958971132713
CrystalLLM-gen,formula_La2Ir_sample_4409_relaxed.cif,-0.00077510625,-0.2751658507636718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2Ir_sample_4409_relaxed.cif,-0.71062744,La2Ir_sample_4409,4.0,1.4142135623730951
CrystalLLM-gen,formula_LaZnPO_sample_26167_relaxed.cif,-0.00054967403,-6.94733411406509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaZnPO_sample_26167_relaxed.cif,-0.77821386,LaZnPO_sample_26167,1.25,0.4330127018922193
CrystalLLM-gen,formula_LaGe2Pt_sample_19344_relaxed.cif,0.00037276745,-2.633859309505304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaGe2Pt_sample_19344_relaxed.cif,-0.42532566,LaGe2Pt_sample_19344,4.0,1.224744871391589
CrystalLLM-gen,formula_Li2Au_sample_26465_relaxed.cif,-0.0015976578,-2.397570754362093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Au_sample_26465_relaxed.cif,-0.43253818,Li2Au_sample_26465,2.0,0.816496580927726
CrystalLLM-gen,formula_LaCu_sample_21810_relaxed.cif,-0.000536941,-2.495338196731526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCu_sample_21810_relaxed.cif,0.7968389,LaCu_sample_21810,4.0,0.0
CrystalLLM-gen,formula_LaCo2_sample_11777_relaxed.cif,-0.0024026781,-1.4851815768282006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCo2_sample_11777_relaxed.cif,-1.6427007,LaCo2_sample_11777,2.0,0.0
CrystalLLM-gen,formula_Li2CuGeO4_sample_24747_relaxed.cif,-7.2497874e-05,-0.12238499481612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuGeO4_sample_24747_relaxed.cif,-1.7145193,Li2CuGeO4_sample_24747,2.125,0.9270248108869579
CrystalLLM-gen,formula_LaCuTe3_sample_29423_relaxed.cif,0.0033992752,-1.2872049655580446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuTe3_sample_29423_relaxed.cif,-1.1075804,LaCuTe3_sample_29423,4.6,2.1540659228538015
CrystalLLM-gen,formula_Li2CuPO6_sample_24631_relaxed.cif,0.99989283,-0.566988765592968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuPO6_sample_24631_relaxed.cif,-1.9260309,Li2CuPO6_sample_24631,2.15,1.2757350822173072
CrystalLLM-gen,formula_Li2AgGe_sample_9200_relaxed.cif,-0.00074198097,-1.5040632982324409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2AgGe_sample_9200_relaxed.cif,-0.31995445,Li2AgGe_sample_9200,8.0,0.0
CrystalLLM-gen,formula_LaNiGeRu_sample_8242_relaxed.cif,-0.00072585046,-3.4319994766897413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaNiGeRu_sample_8242_relaxed.cif,0.14568028,LaNiGeRu_sample_8242,3.5,0.8660254037844386
CrystalLLM-gen,formula_LaCd2_sample_4520_relaxed.cif,-0.0006471686,-0.4114679419601859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCd2_sample_4520_relaxed.cif,-0.3226822,LaCd2_sample_4520,2.0,0.0
CrystalLLM-gen,formula_La2Ge6Pt_sample_13617_relaxed.cif,-8.038059e-05,-3.577860313006551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2Ge6Pt_sample_13617_relaxed.cif,-0.41693947,La2Ge6Pt_sample_13617,2.888888888888889,1.852592444503674
CrystalLLM-gen,formula_LaCoI_sample_2554_relaxed.cif,0.00018002838,-0.8978927109058681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCoI_sample_2554_relaxed.cif,-1.2090565,LaCoI_sample_2554,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_LaMg4_sample_15268_relaxed.cif,-0.00055390224,-0.2812494749052788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaMg4_sample_15268_relaxed.cif,-0.08816012,LaMg4_sample_15268,3.4,1.3564659966250536
CrystalLLM-gen,formula_La6Mg_sample_24742_relaxed.cif,-0.0006208196,-2.241208493894281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La6Mg_sample_24742_relaxed.cif,0.12167594,La6Mg_sample_24742,8.428571428571429,1.6781914463529615
CrystalLLM-gen,formula_LaInAu2_sample_5602_relaxed.cif,0.0007764548,-0.3921123467731955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaInAu2_sample_5602_relaxed.cif,-0.69346845,LaInAu2_sample_5602,6.5,0.8660254037844386
CrystalLLM-gen,formula_LaPd_sample_6269_relaxed.cif,-0.0010451823,-2.108904527989709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaPd_sample_6269_relaxed.cif,0.41444275,LaPd_sample_6269,1.0,0.0
CrystalLLM-gen,formula_LaAlCu2_sample_20866_relaxed.cif,-0.0004090108,-1.4250061447365236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAlCu2_sample_20866_relaxed.cif,-0.35011628,LaAlCu2_sample_20866,4.0,2.449489742783178
CrystalLLM-gen,formula_LaCuSi_sample_9402_relaxed.cif,-0.0003902577,-6.235868131199433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuSi_sample_9402_relaxed.cif,0.12022385,LaCuSi_sample_9402,4.666666666666667,5.185449728701348
CrystalLLM-gen,formula_La2Ge_sample_29925_relaxed.cif,-0.0004139915,-0.3991264795227833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2Ge_sample_29925_relaxed.cif,-1.3392369,La2Ge_sample_29925,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li2CuSbO5_sample_23557_relaxed.cif,0.0010326095,-0.9138152537960804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuSbO5_sample_23557_relaxed.cif,-1.5944237,Li2CuSbO5_sample_23557,3.0,1.247219128924647
CrystalLLM-gen,formula_Li2BiAu_sample_28624_relaxed.cif,0.991837,-2.200605013067581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2BiAu_sample_28624_relaxed.cif,-0.5562767,Li2BiAu_sample_28624,3.0,0.7071067811865476
CrystalLLM-gen,formula_LaSi2Os_sample_28040_relaxed.cif,-0.00014217198,-4.491040348861766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSi2Os_sample_28040_relaxed.cif,-0.061053634,LaSi2Os_sample_28040,3.0,1.8708286933869707
CrystalLLM-gen,formula_LaGePt_sample_28460_relaxed.cif,-5.1315874e-05,-0.8064082140145198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaGePt_sample_28460_relaxed.cif,-2.0541322,LaGePt_sample_28460,2.0,1.4142135623730951
CrystalLLM-gen,formula_LaCoSi_sample_7537_relaxed.cif,0.0011054128,-5.111582525349141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCoSi_sample_7537_relaxed.cif,0.54769385,LaCoSi_sample_7537,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_La5Mg_sample_15663_relaxed.cif,-0.000803642,-1.1345922185919453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La5Mg_sample_15663_relaxed.cif,0.13406128,La5Mg_sample_15663,3.6666666666666665,3.7712361663282534
CrystalLLM-gen,formula_LaAlNi2_sample_12517_relaxed.cif,-0.00070918724,-1.82264688100367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAlNi2_sample_12517_relaxed.cif,-0.41951722,LaAlNi2_sample_12517,3.25,1.920286436967152
CrystalLLM-gen,formula_Li2Fe3F6_sample_22065_relaxed.cif,1.000485,-0.27232024402409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Fe3F6_sample_22065_relaxed.cif,-2.471935,Li2Fe3F6_sample_22065,2.727272727272727,0.7496555682941201
CrystalLLM-gen,formula_Li2FeCoO2_sample_26991_relaxed.cif,-0.0015315264,-1.9946257345429816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2FeCoO2_sample_26991_relaxed.cif,-1.4919063,Li2FeCoO2_sample_26991,3.0,1.4142135623730951
CrystalLLM-gen,formula_La3OsBr5_sample_18414_relaxed.cif,0.9996294,-0.0951859437387676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La3OsBr5_sample_18414_relaxed.cif,-2.0512261,La3OsBr5_sample_18414,1.7777777777777777,0.6285393610547089
CrystalLLM-gen,formula_LaInGe2_sample_5080_relaxed.cif,-0.0003709644,-4.047937127734754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaInGe2_sample_5080_relaxed.cif,0.15014598,LaInGe2_sample_5080,3.0,1.224744871391589
CrystalLLM-gen,formula_Li2CuF4_sample_29855_relaxed.cif,1.002125,-2.179155924049093e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuF4_sample_29855_relaxed.cif,-2.579898,Li2CuF4_sample_29855,4.0,1.5118578920369088
CrystalLLM-gen,formula_LaAlCu2Ru_sample_23033_relaxed.cif,-0.0012735277,-5.36597433044026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAlCu2Ru_sample_23033_relaxed.cif,0.0074334443,LaAlCu2Ru_sample_23033,4.4,1.0198039027185568
CrystalLLM-gen,formula_Li2AlPd_sample_359_relaxed.cif,-0.00212235,-0.1163688542547964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2AlPd_sample_359_relaxed.cif,-0.4938483,Li2AlPd_sample_359,8.5,0.5
CrystalLLM-gen,formula_LaSb2Au_sample_16144_relaxed.cif,-0.000485681,-1.320958449418686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSb2Au_sample_16144_relaxed.cif,-0.7750151,LaSb2Au_sample_16144,5.25,0.4330127018922193
CrystalLLM-gen,formula_LaCoGe_sample_21361_relaxed.cif,-0.00011559576,-3.209684862713699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCoGe_sample_21361_relaxed.cif,0.4055644,LaCoGe_sample_21361,2.0,0.0
CrystalLLM-gen,formula_LaAlSi2_sample_23523_relaxed.cif,0.0012076013,-5.842171009029675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAlSi2_sample_23523_relaxed.cif,0.21333969,LaAlSi2_sample_23523,4.0,4.636809247747852
CrystalLLM-gen,formula_LaCuSb_sample_22299_relaxed.cif,0.00041272864,-1.5754721284988962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuSb_sample_22299_relaxed.cif,-0.762771,LaCuSb_sample_22299,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LaMgZn_sample_10555_relaxed.cif,0.17505184,-0.6840069543327193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaMgZn_sample_10555_relaxed.cif,-0.33222806,LaMgZn_sample_10555,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LaCdIr_sample_26907_relaxed.cif,-0.0006518476,-1.035014829306265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCdIr_sample_26907_relaxed.cif,-0.5458412,LaCdIr_sample_26907,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li2CrO3_sample_4196_relaxed.cif,0.99887824,-0.2853947260141131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CrO3_sample_4196_relaxed.cif,-1.6772735,Li2CrO3_sample_4196,2.1666666666666665,0.6871842709362768
CrystalLLM-gen,formula_La2SnO4_sample_22079_relaxed.cif,0.9988487,-0.6148445803015976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2SnO4_sample_22079_relaxed.cif,-3.0603225,La2SnO4_sample_22079,4.0,0.9258200997725514
CrystalLLM-gen,formula_LaAl2Ni3_sample_18381_relaxed.cif,-0.00065011904,-5.677270285253869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAl2Ni3_sample_18381_relaxed.cif,0.027634338,LaAl2Ni3_sample_18381,2.5,0.5
CrystalLLM-gen,formula_LaTiSO3_sample_12431_relaxed.cif,0.9988973,-0.9104197019498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaTiSO3_sample_12431_relaxed.cif,-2.2366385,LaTiSO3_sample_12431,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_Li2CoNiO3_sample_7281_relaxed.cif,-0.0025129989,-0.1715017987859639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CoNiO3_sample_7281_relaxed.cif,-1.4232438,Li2CoNiO3_sample_7281,3.4285714285714284,0.9035079029052513
CrystalLLM-gen,formula_LaPRh_sample_2640_relaxed.cif,-0.0007003732,-7.158687298896115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaPRh_sample_2640_relaxed.cif,-0.17810154,LaPRh_sample_2640,2.0,1.4142135623730951
CrystalLLM-gen,formula_LaInGe_sample_5131_relaxed.cif,0.00044021383,-3.616408485863727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaInGe_sample_5131_relaxed.cif,-0.5578284,LaInGe_sample_5131,4.0,2.8284271247461903
CrystalLLM-gen,formula_Li2CoNiO2_sample_12553_relaxed.cif,-0.00089206174,-0.7914863841047841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CoNiO2_sample_12553_relaxed.cif,-1.2097939,Li2CoNiO2_sample_12553,4.0,1.4142135623730951
CrystalLLM-gen,formula_LaInIr2_sample_15950_relaxed.cif,6.490201e-05,-0.0594385255340494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaInIr2_sample_15950_relaxed.cif,-0.5495766,LaInIr2_sample_15950,4.5,2.5
CrystalLLM-gen,formula_LaGeRu_sample_7731_relaxed.cif,-0.00075507164,-1.97733644907046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaGeRu_sample_7731_relaxed.cif,-0.6765889,LaGeRu_sample_7731,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LaCoRu_sample_23882_relaxed.cif,-0.0010583177,-0.8687683904681409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCoRu_sample_23882_relaxed.cif,-1.5134821,LaCoRu_sample_23882,2.0,0.816496580927726
CrystalLLM-gen,formula_LaCuSeO_sample_28309_relaxed.cif,1.000326,-2.7198924738170573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuSeO_sample_28309_relaxed.cif,-1.847636,LaCuSeO_sample_28309,1.5,0.5
CrystalLLM-gen,formula_LaGe_sample_13110_relaxed.cif,-0.00025096536,-2.833219730779405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaGe_sample_13110_relaxed.cif,0.50729954,LaGe_sample_13110,4.0,0.0
CrystalLLM-gen,formula_LaSnHg_sample_23261_relaxed.cif,-0.001660876,-0.2997929288109665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSnHg_sample_23261_relaxed.cif,-0.58890164,LaSnHg_sample_23261,2.0,0.0
CrystalLLM-gen,formula_Li2CrNiO2_sample_19088_relaxed.cif,-0.0013745911,-3.848181047346732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CrNiO2_sample_19088_relaxed.cif,-1.3729559,Li2CrNiO2_sample_19088,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_LaNiAs2_sample_12743_relaxed.cif,-0.0002529025,-3.3719530312620734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaNiAs2_sample_12743_relaxed.cif,0.005458638,LaNiAs2_sample_12743,3.0,2.0
CrystalLLM-gen,formula_Li2Ag2F5_sample_5812_relaxed.cif,0.00093003735,-0.5966310825923066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Ag2F5_sample_5812_relaxed.cif,-2.1419034,Li2Ag2F5_sample_5812,2.5555555555555554,1.1653431646335017
CrystalLLM-gen,formula_LaGe2RuRh_sample_8510_relaxed.cif,-0.0005257353,-3.059860493212485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaGe2RuRh_sample_8510_relaxed.cif,-0.4253677,LaGe2RuRh_sample_8510,3.2,0.7483314773547882
CrystalLLM-gen,formula_LaNiAs_sample_275_relaxed.cif,-0.00018155575,-4.037194139369478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaNiAs_sample_275_relaxed.cif,-0.058607355,LaNiAs_sample_275,3.0,1.4142135623730951
CrystalLLM-gen,formula_Li2CuSnO2_sample_8243_relaxed.cif,1.0017544,-0.365811394395215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CuSnO2_sample_8243_relaxed.cif,-1.3037694,Li2CuSnO2_sample_8243,2.0,0.0
CrystalLLM-gen,formula_LaCuO2_sample_16236_relaxed.cif,1.4804304e-05,-0.8872151615750372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCuO2_sample_16236_relaxed.cif,-2.555745,LaCuO2_sample_16236,3.75,1.7853571071357126
CrystalLLM-gen,formula_LaUTe_sample_5703_relaxed.cif,-0.00012632832,-0.0602578444381743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaUTe_sample_5703_relaxed.cif,-1.1026179,LaUTe_sample_5703,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LaP_sample_19721_relaxed.cif,0.0012655333,-3.368909580064237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaP_sample_19721_relaxed.cif,-3.0616684,LaP_sample_19721,2.0,0.0
CrystalLLM-gen,formula_Li2CoO3_sample_18840_relaxed.cif,0.99802923,-1.0487983617213923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CoO3_sample_18840_relaxed.cif,-1.4743264,Li2CoO3_sample_18840,3.1666666666666665,1.674979270186815
CrystalLLM-gen,formula_LaMg_sample_16334_relaxed.cif,-0.0005569607,-0.5814644151782734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaMg_sample_16334_relaxed.cif,-0.054099575,LaMg_sample_16334,6.0,0.0
CrystalLLM-gen,formula_LaFeGe_sample_12240_relaxed.cif,-0.0005114749,-3.5015199585522843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaFeGe_sample_12240_relaxed.cif,0.5593952,LaFeGe_sample_12240,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li2FeBiO2_sample_13580_relaxed.cif,-0.0006272122,-0.6858255257905675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2FeBiO2_sample_13580_relaxed.cif,-1.2212152,Li2FeBiO2_sample_13580,2.5,1.118033988749895
CrystalLLM-gen,formula_Li2Fe3O5_sample_25290_relaxed.cif,0.99841607,-0.994741193289576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Fe3O5_sample_25290_relaxed.cif,-1.54082,Li2Fe3O5_sample_25290,3.3,1.2688577540449522
CrystalLLM-gen,formula_LaNiSn_sample_8008_relaxed.cif,-0.00032852218,-2.287765996812956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaNiSn_sample_8008_relaxed.cif,-0.25035533,LaNiSn_sample_8008,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LaCdNi_sample_711_relaxed.cif,-0.0005035475,-2.811242632154465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCdNi_sample_711_relaxed.cif,0.7324567,LaCdNi_sample_711,2.0,0.816496580927726
CrystalLLM-gen,formula_LaMgCoO_sample_18969_relaxed.cif,0.0004342161,-1.2089299194961811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaMgCoO_sample_18969_relaxed.cif,-2.821401,LaMgCoO_sample_18969,1.0,0.0
CrystalLLM-gen,formula_LaTiCuO3_sample_10038_relaxed.cif,0.99881816,-2.0493207156105995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaTiCuO3_sample_10038_relaxed.cif,-2.777521,LaTiCuO3_sample_10038,2.8333333333333335,1.2133516482134197
CrystalLLM-gen,formula_LaAlO_sample_29476_relaxed.cif,0.002436746,-0.0743484436127127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAlO_sample_29476_relaxed.cif,-0.8706449,LaAlO_sample_29476,3.3333333333333335,3.2998316455372216
CrystalLLM-gen,formula_La6BBr4Cl_sample_18136_relaxed.cif,0.0007845722,-0.0662669267180869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La6BBr4Cl_sample_18136_relaxed.cif,-1.454776,La6BBr4Cl_sample_18136,3.9166666666666665,1.4409680388158819
CrystalLLM-gen,formula_LaGePd_sample_24789_relaxed.cif,-2.3692846e-06,-1.8374443018637303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaGePd_sample_24789_relaxed.cif,-0.26328996,LaGePd_sample_24789,3.0,1.4142135623730951
CrystalLLM-gen,formula_LaCBr_sample_27804_relaxed.cif,0.0012665354,-12.988042790917737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCBr_sample_27804_relaxed.cif,1.5069885,LaCBr_sample_27804,6.0,0.0
CrystalLLM-gen,formula_LaSi_sample_24594_relaxed.cif,0.0001937151,-6.232964669582932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSi_sample_24594_relaxed.cif,0.63510025,LaSi_sample_24594,5.0,0.0
CrystalLLM-gen,formula_LaGeIr_sample_29039_relaxed.cif,5.7160854e-05,-3.3296759036603345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaGeIr_sample_29039_relaxed.cif,-0.37327445,LaGeIr_sample_29039,2.0,1.4142135623730951
CrystalLLM-gen,formula_LaAlSi_sample_1718_relaxed.cif,-4.3578446e-05,-4.111658114726981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAlSi_sample_1718_relaxed.cif,0.42903128,LaAlSi_sample_1718,2.3333333333333335,1.8856180831641267
CrystalLLM-gen,formula_LaCdRh_sample_24570_relaxed.cif,-0.0009468682,-1.3030230142616557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCdRh_sample_24570_relaxed.cif,-0.9614357,LaCdRh_sample_24570,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li2Fe2O5_sample_5164_relaxed.cif,0.9975021,-0.1718668064719481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Fe2O5_sample_5164_relaxed.cif,-1.5982418,Li2Fe2O5_sample_5164,3.3333333333333335,1.3743685418725535
CrystalLLM-gen,formula_LaSn3_sample_1276_relaxed.cif,0.0006997138,-2.137110430285581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSn3_sample_1276_relaxed.cif,-0.072489716,LaSn3_sample_1276,7.5,0.8660254037844386
CrystalLLM-gen,formula_LaNiC_sample_29616_relaxed.cif,-0.0014874749,-1.2209835679236714e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaNiC_sample_29616_relaxed.cif,-0.35367918,LaNiC_sample_29616,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LaAl_sample_14152_relaxed.cif,-5.7015568e-05,-0.968420722147908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAl_sample_14152_relaxed.cif,-0.36402214,LaAl_sample_14152,5.0,2.8284271247461903
CrystalLLM-gen,formula_Li2Cr2NiO4_sample_4255_relaxed.cif,0.0030091219,-0.1134081169473366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2Cr2NiO4_sample_4255_relaxed.cif,-1.8429121,Li2Cr2NiO4_sample_4255,4.444444444444445,0.49690399499995325
CrystalLLM-gen,formula_LaSiNi_sample_22992_relaxed.cif,-6.463006e-05,-3.337128467938128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSiNi_sample_22992_relaxed.cif,0.33305037,LaSiNi_sample_22992,2.0,1.4142135623730951
CrystalLLM-gen,formula_Li2AlGa_sample_24277_relaxed.cif,-0.002921939,-0.2286783326591186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2AlGa_sample_24277_relaxed.cif,-0.28931427,Li2AlGa_sample_24277,8.0,0.0
CrystalLLM-gen,formula_LaAgHg_sample_29514_relaxed.cif,-0.0008576326,-0.506976887065141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAgHg_sample_29514_relaxed.cif,-0.3673144,LaAgHg_sample_29514,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LaSnPt2_sample_4413_relaxed.cif,1.8797815e-05,-0.6247381274431643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSnPt2_sample_4413_relaxed.cif,-0.99865794,LaSnPt2_sample_4413,6.0,1.0
CrystalLLM-gen,formula_LaGeRh_sample_15373_relaxed.cif,-4.7069043e-05,-3.1003327499748097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaGeRh_sample_15373_relaxed.cif,-0.10401749,LaGeRh_sample_15373,2.0,1.4142135623730951
CrystalLLM-gen,formula_LaSnAu_sample_22989_relaxed.cif,0.00083725527,-1.711009787178935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSnAu_sample_22989_relaxed.cif,-0.59501594,LaSnAu_sample_22989,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_Li2CrO2_sample_12711_relaxed.cif,0.9976698,-3.6125141914380894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li2CrO2_sample_12711_relaxed.cif,-1.769778,Li2CrO2_sample_12711,2.8,1.32664991614216
CrystalLLM-gen,formula_LaSn2Au_sample_1224_relaxed.cif,0.00092747435,-1.6591021818884308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSn2Au_sample_1224_relaxed.cif,-0.84795856,LaSn2Au_sample_1224,2.875,0.9270248108869579
CrystalLLM-gen,formula_LaCdAg_sample_6555_relaxed.cif,-3.286451e-05,-0.8652162757093146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaCdAg_sample_6555_relaxed.cif,-0.3118077,LaCdAg_sample_6555,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LaSnPd_sample_14404_relaxed.cif,0.0001504533,-0.8831562755995138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSnPd_sample_14404_relaxed.cif,-0.7550833,LaSnPd_sample_14404,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_La2PbCl_sample_4050_relaxed.cif,0.00018562749,-1.1852230693338377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_La2PbCl_sample_4050_relaxed.cif,-1.5719469,La2PbCl_sample_4050,2.5,0.8660254037844386
CrystalLLM-gen,formula_LaFe3Si2_sample_2926_relaxed.cif,-1.854077e-05,-4.65608956460801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaFe3Si2_sample_2926_relaxed.cif,0.10599193,LaFe3Si2_sample_2926,4.333333333333333,1.699673171197595
CrystalLLM-gen,formula_LaNi3P2_sample_23419_relaxed.cif,-0.0005691424,-7.512649487903551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaNi3P2_sample_23419_relaxed.cif,-0.36595672,LaNi3P2_sample_23419,2.5,1.2583057392117916
CrystalLLM-gen,formula_LaSbPd_sample_15240_relaxed.cif,-0.00097472593,-1.613179743745235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaSbPd_sample_15240_relaxed.cif,-1.065724,LaSbPd_sample_15240,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_LaAlC_sample_27524_relaxed.cif,-0.00042051822,-4.749464469371134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_LaAlC_sample_27524_relaxed.cif,0.7541927,LaAlC_sample_27524,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li(NiO)2_sample_8923_relaxed.cif,0.99722064,-0.015428677510272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu1_part2/formula_Li(NiO)2_sample_8923_relaxed.cif,-0.44630685,Li(NiO)2_sample_8923,2.4,0.4898979485566356
CrystalLLM-gen,formula_RbLiLaCl_sample_13863_relaxed.cif,-0.0020488203,-0.9674513006784432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbLiLaCl_sample_13863_relaxed.cif,-1.3517696,RbLiLaCl_sample_13863,1.0,0.0
CrystalLLM-gen,formula_RbLiBiF_sample_23500_relaxed.cif,-0.00025133044,-0.0419395282452643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbLiBiF_sample_23500_relaxed.cif,-1.2340704,RbLiBiF_sample_23500,1.0,0.0
CrystalLLM-gen,formula_RbGdTaO3_sample_296_relaxed.cif,0.99929595,-2.303394870719715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbGdTaO3_sample_296_relaxed.cif,-2.8146877,RbGdTaO3_sample_296,2.1666666666666665,1.4624940645653537
CrystalLLM-gen,formula_SrCaSi_sample_8158_relaxed.cif,-0.001713004,-0.1032593703257255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaSi_sample_8158_relaxed.cif,-0.36004144,SrCaSi_sample_8158,4.333333333333333,1.247219128924647
CrystalLLM-gen,formula_RbNaNdCl_sample_17307_relaxed.cif,-0.0012558363,-0.4103231990402712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaNdCl_sample_17307_relaxed.cif,-1.5308723,RbNaNdCl_sample_17307,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrAlGa_sample_19890_relaxed.cif,-0.0015631169,-4.190164668254837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAlGa_sample_19890_relaxed.cif,-0.12714532,SrAlGa_sample_19890,3.0,1.4142135623730951
CrystalLLM-gen,formula_RbAsAuF_sample_22776_relaxed.cif,0.99933946,-0.1805217878143175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAsAuF_sample_22776_relaxed.cif,-1.9187474,RbAsAuF_sample_22776,1.0,0.0
CrystalLLM-gen,formula_SrCeO2_sample_20312_relaxed.cif,-0.0014440492,-0.3425750302551172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCeO2_sample_20312_relaxed.cif,-3.1938598,SrCeO2_sample_20312,3.0,1.0
CrystalLLM-gen,formula_SrCaEu2(SbO3)2_sample_8203_relaxed.cif,-0.0018142015,-0.081606459817564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaEu2(SbO3)2_sample_8203_relaxed.cif,-2.616631,SrCaEu2(SbO3)2_sample_8203,2.4166666666666665,1.3202482931462383
CrystalLLM-gen,formula_SrCuNClO_sample_9328_relaxed.cif,-0.00013004243,-1.1133712136920142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCuNClO_sample_9328_relaxed.cif,-0.49486887,SrCuNClO_sample_9328,1.6,0.4898979485566356
CrystalLLM-gen,formula_Sr2TiO2_sample_10212_relaxed.cif,-0.0020873398,-3.821593926839974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2TiO2_sample_10212_relaxed.cif,-2.1088543,Sr2TiO2_sample_10212,3.0,1.6733200530681511
CrystalLLM-gen,formula_SrCaTiNbO_sample_5988_relaxed.cif,0.0003065765,-2.0691426235337165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaTiNbO_sample_5988_relaxed.cif,-1.5252953,SrCaTiNbO_sample_5988,1.8,1.1661903789690602
CrystalLLM-gen,formula_RbMnO_sample_19036_relaxed.cif,-0.001798112,-0.0589898902112008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbMnO_sample_19036_relaxed.cif,-1.2106582,RbMnO_sample_19036,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_RbDySe_sample_18333_relaxed.cif,-0.0020315088,-4.793281482759144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbDySe_sample_18333_relaxed.cif,0.31059086,RbDySe_sample_18333,6.0,0.0
CrystalLLM-gen,formula_RbTlAgBr_sample_5368_relaxed.cif,0.99560297,-0.4021324426807597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlAgBr_sample_5368_relaxed.cif,-0.60374326,RbTlAgBr_sample_5368,1.5,0.5
CrystalLLM-gen,formula_SrCuAsO3_sample_18506_relaxed.cif,0.99826443,-1.0107972549028126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCuAsO3_sample_18506_relaxed.cif,-1.8371103,SrCuAsO3_sample_18506,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_Sr3CaAl4_sample_5133_relaxed.cif,-0.0012940355,-2.9929068260484955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr3CaAl4_sample_5133_relaxed.cif,-0.09818021,Sr3CaAl4_sample_5133,6.75,2.947456530637899
CrystalLLM-gen,formula_Sr2GeO_sample_18671_relaxed.cif,-0.0020233653,-0.0840154022206683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2GeO_sample_18671_relaxed.cif,-1.3823321,Sr2GeO_sample_18671,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbBr_sample_27854_relaxed.cif,0.9957912,-6.429366183776694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbBr_sample_27854_relaxed.cif,-1.7438848,RbBr_sample_27854,8.0,0.0
CrystalLLM-gen,formula_SrCaLa2(SnO3)2_sample_16409_relaxed.cif,0.0119378455,-0.046719885062448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaLa2(SnO3)2_sample_16409_relaxed.cif,-2.7566905,SrCaLa2(SnO3)2_sample_16409,2.6666666666666665,0.74535599249993
CrystalLLM-gen,formula_RbScAgI_sample_29516_relaxed.cif,0.0016627349,-0.5739102874856501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbScAgI_sample_29516_relaxed.cif,-0.7551495,RbScAgI_sample_29516,1.25,0.4330127018922193
CrystalLLM-gen,formula_Sr2GaSi_sample_25346_relaxed.cif,-0.0015648082,-4.709261020590481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2GaSi_sample_25346_relaxed.cif,-0.009422362,Sr2GaSi_sample_25346,3.0,0.0
CrystalLLM-gen,formula_Sr2In3Ga_sample_22233_relaxed.cif,-0.0017015003,-1.964788554612957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2In3Ga_sample_22233_relaxed.cif,-0.2989704,Sr2In3Ga_sample_22233,2.5,1.6072751268321592
CrystalLLM-gen,formula_SrCaZrO3_sample_1408_relaxed.cif,0.0007969886,-0.9280079324743796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaZrO3_sample_1408_relaxed.cif,-3.4029148,SrCaZrO3_sample_1408,2.0,1.0
CrystalLLM-gen,formula_Sr2Co2WO6_sample_26664_relaxed.cif,0.99542284,-0.2230062789804722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2Co2WO6_sample_26664_relaxed.cif,-2.0858905,Sr2Co2WO6_sample_26664,2.909090909090909,1.083306844346635
CrystalLLM-gen,formula_SrCdPb_sample_9650_relaxed.cif,-0.002698563,-1.7033636584479337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCdPb_sample_9650_relaxed.cif,-0.38805795,SrCdPb_sample_9650,3.3333333333333335,1.8856180831641267
CrystalLLM-gen,formula_RbNaTlF_sample_16286_relaxed.cif,-0.00045903027,-0.1319231668888147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaTlF_sample_16286_relaxed.cif,-1.3293747,RbNaTlF_sample_16286,1.0,0.0
CrystalLLM-gen,formula_RbTlCuF_sample_29626_relaxed.cif,1.6015023e-05,-0.4053229681652014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlCuF_sample_29626_relaxed.cif,-0.91390955,RbTlCuF_sample_29626,1.5,0.5
CrystalLLM-gen,formula_Rb_sample_19795_relaxed.cif,-0.0036278516,-0.0413209900925063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Rb_sample_19795_relaxed.cif,0.029586464,Rb_sample_19795,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_SrCaTlCuO3_sample_8122_relaxed.cif,-0.0018025376,-8.63160381330986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaTlCuO3_sample_8122_relaxed.cif,-1.9488568,SrCaTlCuO3_sample_8122,3.142857142857143,1.4568627181693672
CrystalLLM-gen,formula_RbYCuCl_sample_25493_relaxed.cif,1.0066392,-0.1245273960283516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbYCuCl_sample_25493_relaxed.cif,-1.7977716,RbYCuCl_sample_25493,1.0,0.0
CrystalLLM-gen,formula_SrCoSbO2_sample_28876_relaxed.cif,0.99866176,-0.875387605313523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCoSbO2_sample_28876_relaxed.cif,-1.4819202,SrCoSbO2_sample_28876,1.8,0.7483314773547883
CrystalLLM-gen,formula_RbLiPrF_sample_27551_relaxed.cif,-0.002759464,-1.308445943212012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbLiPrF_sample_27551_relaxed.cif,-2.3567452,RbLiPrF_sample_27551,1.0,0.0
CrystalLLM-gen,formula_RbPdBrCl_sample_691_relaxed.cif,0.9947896,-1.7590441375795087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbPdBrCl_sample_691_relaxed.cif,-0.8899547,RbPdBrCl_sample_691,2.0,0.7071067811865476
CrystalLLM-gen,formula_SrCuIO_sample_25510_relaxed.cif,-0.00045260787,-0.3153208984467753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCuIO_sample_25510_relaxed.cif,-1.734788,SrCuIO_sample_25510,2.75,1.299038105676658
CrystalLLM-gen,formula_SrAlGe_sample_27218_relaxed.cif,0.00057666376,-3.141345645799749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAlGe_sample_27218_relaxed.cif,0.031699553,SrAlGe_sample_27218,4.666666666666667,5.185449728701348
CrystalLLM-gen,formula_RbMnCl2_sample_4531_relaxed.cif,0.00036818162,-0.7274030196731557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbMnCl2_sample_4531_relaxed.cif,-1.1983813,RbMnCl2_sample_4531,1.75,0.82915619758885
CrystalLLM-gen,formula_RbMn2O2_sample_20250_relaxed.cif,-0.00021201372,-0.4827336750009937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbMn2O2_sample_20250_relaxed.cif,-2.3074732,RbMn2O2_sample_20250,1.8,0.4000000000000001
CrystalLLM-gen,formula_Sr2SnO3_sample_15136_relaxed.cif,-0.0016250871,-3.914016930020048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2SnO3_sample_15136_relaxed.cif,-1.4224226,Sr2SnO3_sample_15136,2.0,1.0
CrystalLLM-gen,formula_Rb2ScCl_sample_17123_relaxed.cif,-0.001147721,-0.1777130103805358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Rb2ScCl_sample_17123_relaxed.cif,-1.6563625,Rb2ScCl_sample_17123,1.0,0.0
CrystalLLM-gen,formula_SrCdAu_sample_16250_relaxed.cif,-0.00044015422,-0.2837512823855905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCdAu_sample_16250_relaxed.cif,-0.669701,SrCdAu_sample_16250,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrCaReO3_sample_7348_relaxed.cif,0.99702334,-3.759130748134041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaReO3_sample_7348_relaxed.cif,-1.8643714,SrCaReO3_sample_7348,1.6666666666666667,0.7453559924999299
CrystalLLM-gen,formula_RbNaPrCl_sample_23612_relaxed.cif,-0.0013067871,-0.4948199655964261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaPrCl_sample_23612_relaxed.cif,-1.540195,RbNaPrCl_sample_23612,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbLiFeCN_sample_12938_relaxed.cif,1.0019797,-0.0634957071337153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbLiFeCN_sample_12938_relaxed.cif,-1.3235208,RbLiFeCN_sample_12938,1.2,0.4000000000000001
CrystalLLM-gen,formula_SrCuHgO2_sample_2655_relaxed.cif,-0.00095229596,-3.4663620141690834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCuHgO2_sample_2655_relaxed.cif,-1.1503514,SrCuHgO2_sample_2655,1.8,0.4
CrystalLLM-gen,formula_SrCoP_sample_12854_relaxed.cif,0.00020571798,-5.35760032102347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCoP_sample_12854_relaxed.cif,-0.6997112,SrCoP_sample_12854,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_RbVCuF3_sample_4387_relaxed.cif,0.9998176,-0.0706640739215362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbVCuF3_sample_4387_relaxed.cif,-3.4710824,RbVCuF3_sample_4387,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_Sr2Nb3N2O3_sample_17381_relaxed.cif,0.9983305,-0.4055770639794792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2Nb3N2O3_sample_17381_relaxed.cif,-1.9720997,Sr2Nb3N2O3_sample_17381,2.5,0.806225774829855
CrystalLLM-gen,formula_SrAl2Si2O7_sample_3171_relaxed.cif,0.999936,-0.46292473641564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAl2Si2O7_sample_3171_relaxed.cif,-2.990296,SrAl2Si2O7_sample_3171,2.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_Sr3CoRuO6_sample_23543_relaxed.cif,-0.0021138415,-7.393264095739831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr3CoRuO6_sample_23543_relaxed.cif,-1.8179036,Sr3CoRuO6_sample_23543,1.8181818181818181,1.113404428537808
CrystalLLM-gen,formula_RbLiYCl_sample_25549_relaxed.cif,1.0022931,-1.4331620171252837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbLiYCl_sample_25549_relaxed.cif,-1.2955543,RbLiYCl_sample_25549,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbTeO_sample_25305_relaxed.cif,0.99793684,-0.026646874089747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTeO_sample_25305_relaxed.cif,-2.2851796,RbTeO_sample_25305,1.0,0.0
CrystalLLM-gen,formula_Sr2FeClO2_sample_29287_relaxed.cif,0.00071939826,-3.1129701097163034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2FeClO2_sample_29287_relaxed.cif,-2.0007513,Sr2FeClO2_sample_29287,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_RbCrF_sample_27143_relaxed.cif,0.98919356,-0.1491827912955501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbCrF_sample_27143_relaxed.cif,-2.9475415,RbCrF_sample_27143,1.0,0.0
CrystalLLM-gen,formula_RbAuF3_sample_5594_relaxed.cif,0.9990212,-0.4424307102032161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAuF3_sample_5594_relaxed.cif,-1.7526358,RbAuF3_sample_5594,2.0,1.2649110640673518
CrystalLLM-gen,formula_Sr2Li(RuO2)3_sample_20856_relaxed.cif,0.006872803,-0.2237570352885736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2Li(RuO2)3_sample_20856_relaxed.cif,-1.8953658,Sr2Li(RuO2)3_sample_20856,2.8333333333333335,1.1426091000668408
CrystalLLM-gen,formula_RbTlHgBr_sample_22778_relaxed.cif,0.99684715,-0.0043762793097639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlHgBr_sample_22778_relaxed.cif,-0.8639647,RbTlHgBr_sample_22778,1.0,0.0
CrystalLLM-gen,formula_SrAl2Ag_sample_24863_relaxed.cif,-0.0011806935,-3.461722341487522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAl2Ag_sample_24863_relaxed.cif,0.13897654,SrAl2Ag_sample_24863,2.75,1.479019945774904
CrystalLLM-gen,formula_RbMnAgF_sample_15611_relaxed.cif,0.9994278,-0.2666246202652276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbMnAgF_sample_15611_relaxed.cif,-1.4108818,RbMnAgF_sample_15611,1.0,0.0
CrystalLLM-gen,formula_RbHgBiI_sample_20409_relaxed.cif,0.99280834,-0.1027178737955358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbHgBiI_sample_20409_relaxed.cif,-0.5427904,RbHgBiI_sample_20409,1.0,0.0
CrystalLLM-gen,formula_Rb2TmF_sample_7628_relaxed.cif,-0.0011941567,-0.0512705272657845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Rb2TmF_sample_7628_relaxed.cif,-2.5558836,Rb2TmF_sample_7628,1.0,0.0
CrystalLLM-gen,formula_SrAlF2_sample_11262_relaxed.cif,0.9990227,-2.573399024570355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAlF2_sample_11262_relaxed.cif,-2.7275956,SrAlF2_sample_11262,1.75,0.82915619758885
CrystalLLM-gen,formula_SrCaCu5As6_sample_23184_relaxed.cif,0.0007608235,-0.0878747643598497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaCu5As6_sample_23184_relaxed.cif,-0.36232388,SrCaCu5As6_sample_23184,4.769230769230769,1.8040060614705495
CrystalLLM-gen,formula_Sr4CoN4_sample_18204_relaxed.cif,0.0007958561,-0.2285260838495221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr4CoN4_sample_18204_relaxed.cif,-0.61611736,Sr4CoN4_sample_18204,2.4444444444444446,1.4229164972072998
CrystalLLM-gen,formula_RbAuF_sample_21662_relaxed.cif,0.9967687,-0.2700441683427639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAuF_sample_21662_relaxed.cif,-1.1305611,RbAuF_sample_21662,3.0,1.4142135623730951
CrystalLLM-gen,formula_SrCdHg_sample_27141_relaxed.cif,0.9977895,-0.3031241161714549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCdHg_sample_27141_relaxed.cif,-0.35859805,SrCdHg_sample_27141,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_SrCuAs_sample_9104_relaxed.cif,-0.001358062,-1.0018738722299274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCuAs_sample_9104_relaxed.cif,-0.4939439,SrCuAs_sample_9104,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_RbTlHgCl_sample_9568_relaxed.cif,0.9794419,-0.0594971533865065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlHgCl_sample_9568_relaxed.cif,-0.94440436,RbTlHgCl_sample_9568,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbYAgBr_sample_11753_relaxed.cif,0.99811375,-0.1008654251942708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbYAgBr_sample_11753_relaxed.cif,-1.1951716,RbYAgBr_sample_11753,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbTeI3_sample_29841_relaxed.cif,0.99644756,-0.0322201103580829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTeI3_sample_29841_relaxed.cif,-1.0964622,RbTeI3_sample_29841,2.0,0.6324555320336759
CrystalLLM-gen,formula_SrCuBrO_sample_8088_relaxed.cif,-0.0024350435,-2.0045323104747723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCuBrO_sample_8088_relaxed.cif,-1.066977,SrCuBrO_sample_8088,1.5,0.5
CrystalLLM-gen,formula_SrCaReO_sample_23350_relaxed.cif,0.0006487854,-0.7675256934142964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaReO_sample_23350_relaxed.cif,-3.036598,SrCaReO_sample_23350,1.0,0.0
CrystalLLM-gen,formula_RbNaTi2Se3_sample_7748_relaxed.cif,1.0008558,-1.1729116106308553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaTi2Se3_sample_7748_relaxed.cif,-1.1808347,RbNaTi2Se3_sample_7748,2.857142857142857,0.989743318610787
CrystalLLM-gen,formula_RbYAgF_sample_13504_relaxed.cif,1.0003475,-0.1775909027647035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbYAgF_sample_13504_relaxed.cif,-2.615184,RbYAgF_sample_13504,1.0,0.0
CrystalLLM-gen,formula_RbTlSbBr_sample_1727_relaxed.cif,0.9946077,-0.4619637400560176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlSbBr_sample_1727_relaxed.cif,-0.588881,RbTlSbBr_sample_1727,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbLiBiCl_sample_2018_relaxed.cif,0.0008047186,-1.4306499873984655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbLiBiCl_sample_2018_relaxed.cif,-0.8579289,RbLiBiCl_sample_2018,1.0,0.0
CrystalLLM-gen,formula_RbNaSO2_sample_28003_relaxed.cif,0.9993088,-0.8060002503049642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaSO2_sample_28003_relaxed.cif,-1.6991806,RbNaSO2_sample_28003,2.8,1.9390719429665317
CrystalLLM-gen,formula_RbNaF2_sample_21505_relaxed.cif,0.99946415,-0.5475868676608678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaF2_sample_21505_relaxed.cif,-2.8717089,RbNaF2_sample_21505,3.5,1.6583123951777
CrystalLLM-gen,formula_Sr(AlAu)2_sample_25998_relaxed.cif,0.00046982244,-3.25480600996331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr(AlAu)2_sample_25998_relaxed.cif,-0.38748115,Sr(AlAu)2_sample_25998,3.6,2.244994432064365
CrystalLLM-gen,formula_SmMgSi_sample_4178_relaxed.cif,-0.0010264143,-5.609779936829238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SmMgSi_sample_4178_relaxed.cif,-0.43949667,SmMgSi_sample_4178,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_RbUCuSe2_sample_11667_relaxed.cif,0.46076128,-2.6613514241787994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbUCuSe2_sample_11667_relaxed.cif,-0.37510192,RbUCuSe2_sample_11667,1.4,0.8000000000000002
CrystalLLM-gen,formula_Sr2FeReO2_sample_19576_relaxed.cif,-0.00038260967,-4.885195387934854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2FeReO2_sample_19576_relaxed.cif,-1.2270464,Sr2FeReO2_sample_19576,2.0,1.4142135623730951
CrystalLLM-gen,formula_Sr3Au2_sample_7204_relaxed.cif,-0.0010018051,-0.2288724814735154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr3Au2_sample_7204_relaxed.cif,-0.39643204,Sr3Au2_sample_7204,2.4,0.4898979485566356
CrystalLLM-gen,formula_SrCdWO3_sample_10129_relaxed.cif,0.9974252,-1.968589732254662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCdWO3_sample_10129_relaxed.cif,-1.6162148,SrCdWO3_sample_10129,2.0,1.5275252316519468
CrystalLLM-gen,formula_RbCuF2_sample_8961_relaxed.cif,-0.00042498112,-1.3490023902717234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbCuF2_sample_8961_relaxed.cif,-1.5924218,RbCuF2_sample_8961,1.75,0.82915619758885
CrystalLLM-gen,formula_RbTlSbI_sample_13298_relaxed.cif,0.9942626,-0.33460503342781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlSbI_sample_13298_relaxed.cif,-0.86292183,RbTlSbI_sample_13298,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrCa2Mg3_sample_308_relaxed.cif,-0.0017371029,-0.3309619714574514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCa2Mg3_sample_308_relaxed.cif,-0.040599167,SrCa2Mg3_sample_308,7.833333333333333,0.6871842709362768
CrystalLLM-gen,formula_SrCaCuO_sample_6758_relaxed.cif,-0.0019247159,-2.238367164189496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaCuO_sample_6758_relaxed.cif,-1.4407954,SrCaCuO_sample_6758,2.25,0.82915619758885
CrystalLLM-gen,formula_SrCrReO_sample_20511_relaxed.cif,0.00031636655,-1.7657789276028146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCrReO_sample_20511_relaxed.cif,-2.0432506,SrCrReO_sample_20511,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbTlBiBr_sample_8150_relaxed.cif,0.9957284,-0.4074802296507041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlBiBr_sample_8150_relaxed.cif,-0.73821354,RbTlBiBr_sample_8150,1.25,0.4330127018922193
CrystalLLM-gen,formula_Sr3LaZn6_sample_3826_relaxed.cif,-0.0015650652,-1.2626164597797092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr3LaZn6_sample_3826_relaxed.cif,-0.29288256,Sr3LaZn6_sample_3826,4.6,1.9595917942265426
CrystalLLM-gen,formula_SmBRh_sample_13772_relaxed.cif,-0.0008042902,-3.2421091166948406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SmBRh_sample_13772_relaxed.cif,-0.7020645,SmBRh_sample_13772,3.3333333333333335,1.8856180831641267
CrystalLLM-gen,formula_Rb2NbCl2O_sample_27262_relaxed.cif,0.99864364,-0.0861883773387245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Rb2NbCl2O_sample_27262_relaxed.cif,-1.9900872,Rb2NbCl2O_sample_27262,1.3333333333333333,0.47140452079103173
CrystalLLM-gen,formula_SrCaNiMoO6_sample_15914_relaxed.cif,0.99856496,-0.4713724946013223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaNiMoO6_sample_15914_relaxed.cif,-2.1387467,SrCaNiMoO6_sample_15914,1.6,0.9165151389911681
CrystalLLM-gen,formula_SrCaGd2(BiO3)2_sample_25815_relaxed.cif,1.003149,-0.0886118357271061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaGd2(BiO3)2_sample_25815_relaxed.cif,-2.795572,SrCaGd2(BiO3)2_sample_25815,2.8333333333333335,0.6871842709362768
CrystalLLM-gen,formula_RbAuBr2_sample_8051_relaxed.cif,0.8898649,-0.2428317524969887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAuBr2_sample_8051_relaxed.cif,-1.139282,RbAuBr2_sample_8051,2.0,1.224744871391589
CrystalLLM-gen,formula_RbCu3S2_sample_12886_relaxed.cif,0.9975499,-2.7557182913727765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbCu3S2_sample_12886_relaxed.cif,-0.46998298,RbCu3S2_sample_12886,3.3333333333333335,0.7453559924999298
CrystalLLM-gen,formula_RbH2Pd_sample_10599_relaxed.cif,-0.00065619126,-12.321427195652609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbH2Pd_sample_10599_relaxed.cif,-0.037950918,RbH2Pd_sample_10599,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbPdIBr_sample_1295_relaxed.cif,0.9987,-0.1474097860896137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbPdIBr_sample_1295_relaxed.cif,-0.81731105,RbPdIBr_sample_1295,2.0,1.224744871391589
CrystalLLM-gen,formula_RbNaScI_sample_18880_relaxed.cif,-0.0010443106,-0.6020991590044215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaScI_sample_18880_relaxed.cif,-0.8419361,RbNaScI_sample_18880,1.0,0.0
CrystalLLM-gen,formula_RbNaNbO5_sample_3544_relaxed.cif,0.9986092,-2.9060420846897785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaNbO5_sample_3544_relaxed.cif,-2.0833607,RbNaNbO5_sample_3544,1.75,0.9682458365518543
CrystalLLM-gen,formula_RbAu(IO3)2_sample_3885_relaxed.cif,0.9983928,-0.6179144438551268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAu(IO3)2_sample_3885_relaxed.cif,-0.8202832,RbAu(IO3)2_sample_3885,2.0,1.7888543819998317
CrystalLLM-gen,formula_Sr3LaCrMoO3_sample_7337_relaxed.cif,0.0011412986,-3.2009145948739737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr3LaCrMoO3_sample_7337_relaxed.cif,-0.9292724,Sr3LaCrMoO3_sample_7337,2.5,1.7320508075688772
CrystalLLM-gen,formula_SrAlF3_sample_7845_relaxed.cif,1.0007433,-2.060380087992226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAlF3_sample_7845_relaxed.cif,-3.414506,SrAlF3_sample_7845,2.8,2.2271057451320084
CrystalLLM-gen,formula_RbNaTlBr_sample_4647_relaxed.cif,0.9928285,-0.6262086668859707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaTlBr_sample_4647_relaxed.cif,-1.0851578,RbNaTlBr_sample_4647,1.0,0.0
CrystalLLM-gen,formula_Sr2Ti2PbO4_sample_27728_relaxed.cif,-0.0009955205,-4.741799127283498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2Ti2PbO4_sample_27728_relaxed.cif,-1.5655,Sr2Ti2PbO4_sample_27728,2.111111111111111,1.3698697784375504
CrystalLLM-gen,formula_SrCaSn2_sample_1195_relaxed.cif,-0.00039838254,-4.008248320072172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaSn2_sample_1195_relaxed.cif,-0.42820784,SrCaSn2_sample_1195,4.5,2.692582403567252
CrystalLLM-gen,formula_Sr2GaSn_sample_13827_relaxed.cif,-0.0002627261,-2.689179271598692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2GaSn_sample_13827_relaxed.cif,-0.30861178,Sr2GaSn_sample_13827,3.5,1.118033988749895
CrystalLLM-gen,formula_SrCoO2_sample_21005_relaxed.cif,-9.23574e-05,-3.193743527707718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCoO2_sample_21005_relaxed.cif,-1.626392,SrCoO2_sample_21005,1.75,0.82915619758885
CrystalLLM-gen,formula_Rb2Sb_sample_18810_relaxed.cif,0.9975461,-0.1941294027651787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Rb2Sb_sample_18810_relaxed.cif,-0.26418543,Rb2Sb_sample_18810,2.0,0.816496580927726
CrystalLLM-gen,formula_SrCaMgSiO3_sample_7136_relaxed.cif,-0.0012006387,-9.938502242923516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaMgSiO3_sample_7136_relaxed.cif,-2.433594,SrCaMgSiO3_sample_7136,2.142857142857143,0.6388765649999399
CrystalLLM-gen,formula_Sr2In2Ge_sample_29899_relaxed.cif,-0.0004752539,-3.0484989970253333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2In2Ge_sample_29899_relaxed.cif,0.057948545,Sr2In2Ge_sample_29899,2.4,1.2
CrystalLLM-gen,formula_RbScAgBr_sample_17604_relaxed.cif,0.9990562,-0.0777197290587215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbScAgBr_sample_17604_relaxed.cif,-0.953002,RbScAgBr_sample_17604,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrCaEuSbO2_sample_24016_relaxed.cif,-0.0012444966,-6.270662009520463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaEuSbO2_sample_24016_relaxed.cif,-2.4036205,SrCaEuSbO2_sample_24016,3.1666666666666665,1.3437096247164249
CrystalLLM-gen,formula_SrCa3Ag4_sample_11374_relaxed.cif,-0.0010231473,-7.270369377538326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCa3Ag4_sample_11374_relaxed.cif,-0.33802557,SrCa3Ag4_sample_11374,5.375,1.653594569415369
CrystalLLM-gen,formula_Sr2InN2_sample_24267_relaxed.cif,-0.0008472279,-0.0072470109087789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2InN2_sample_24267_relaxed.cif,1.3096385,Sr2InN2_sample_24267,1.4,0.8
CrystalLLM-gen,formula_SrCuBiO_sample_11804_relaxed.cif,-0.0003170222,-0.4281359785066682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCuBiO_sample_11804_relaxed.cif,-1.3332486,SrCuBiO_sample_11804,1.0,0.0
CrystalLLM-gen,formula_RbNa2Cl3_sample_25034_relaxed.cif,0.99997187,-1.0506056131138088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNa2Cl3_sample_25034_relaxed.cif,-1.8758734,RbNa2Cl3_sample_25034,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_RbAlInBr_sample_16905_relaxed.cif,0.99346185,-0.4931389821761645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAlInBr_sample_16905_relaxed.cif,-0.19745365,RbAlInBr_sample_16905,1.0,0.0
CrystalLLM-gen,formula_RbTlCuCl_sample_12089_relaxed.cif,-0.00094917044,-0.6836746855838018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlCuCl_sample_12089_relaxed.cif,-0.5910698,RbTlCuCl_sample_12089,1.0,0.0
CrystalLLM-gen,formula_Rb2SbF_sample_15968_relaxed.cif,0.99739254,-0.2418107188209772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Rb2SbF_sample_15968_relaxed.cif,-1.7762122,Rb2SbF_sample_15968,1.0,0.0
CrystalLLM-gen,formula_SrAl4Hg_sample_15357_relaxed.cif,-2.6203692e-05,-2.420723458893498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAl4Hg_sample_15357_relaxed.cif,0.02011466,SrAl4Hg_sample_15357,6.0,4.396968652757639
CrystalLLM-gen,formula_RbYAgCl_sample_13071_relaxed.cif,1.0008309,-0.1179887037007887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbYAgCl_sample_13071_relaxed.cif,-1.9605931,RbYAgCl_sample_13071,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrCaTiO3_sample_25716_relaxed.cif,0.002509676,-1.9449421710993724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaTiO3_sample_25716_relaxed.cif,-2.9351852,SrCaTiO3_sample_25716,3.3333333333333335,2.1343747458109497
CrystalLLM-gen,formula_SrAlSn2_sample_17680_relaxed.cif,0.0018251352,-2.711836637137502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAlSn2_sample_17680_relaxed.cif,-0.28754383,SrAlSn2_sample_17680,5.0,2.1213203435596424
CrystalLLM-gen,formula_SrCr2NO3_sample_26441_relaxed.cif,0.9983398,-1.948087396185178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCr2NO3_sample_26441_relaxed.cif,-1.5776706,SrCr2NO3_sample_26441,1.7142857142857142,0.6998542122237652
CrystalLLM-gen,formula_RbScHgI_sample_19952_relaxed.cif,0.9938197,-0.004481481323328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbScHgI_sample_19952_relaxed.cif,-0.78310883,RbScHgI_sample_19952,1.0,0.0
CrystalLLM-gen,formula_RbScTlF_sample_32_relaxed.cif,0.99727225,-1.0272648829446676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbScTlF_sample_32_relaxed.cif,-1.9660646,RbScTlF_sample_32,1.5,0.5
CrystalLLM-gen,formula_RbPbBr2_sample_10223_relaxed.cif,0.99528146,-0.2168959758648946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbPbBr2_sample_10223_relaxed.cif,-1.3361079,RbPbBr2_sample_10223,1.5,0.5
CrystalLLM-gen,formula_RbInGaBr_sample_21270_relaxed.cif,0.99330056,-0.4981106077765266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbInGaBr_sample_21270_relaxed.cif,0.0015181601,RbInGaBr_sample_21270,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbLi(VS2)2_sample_8822_relaxed.cif,0.99735594,-0.5056778623848467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbLi(VS2)2_sample_8822_relaxed.cif,-1.3246875,RbLi(VS2)2_sample_8822,3.5,1.5811388300841898
CrystalLLM-gen,formula_Rb2SbI_sample_1809_relaxed.cif,-0.002451256,-0.1293721726127154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Rb2SbI_sample_1809_relaxed.cif,-0.745111,Rb2SbI_sample_1809,1.0,0.0
CrystalLLM-gen,formula_RbNaYbF_sample_11638_relaxed.cif,1.0025675,-0.1057170908911325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaYbF_sample_11638_relaxed.cif,-1.857566,RbNaYbF_sample_11638,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrCuGe_sample_29787_relaxed.cif,-0.0009032488,-3.766993645949984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCuGe_sample_29787_relaxed.cif,-0.22431034,SrCuGe_sample_29787,3.0,1.4142135623730951
CrystalLLM-gen,formula_Sr3LaNiRuO6_sample_18683_relaxed.cif,-0.0012023412,-6.813791984414861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr3LaNiRuO6_sample_18683_relaxed.cif,-1.7412825,Sr3LaNiRuO6_sample_18683,1.9166666666666667,1.114924013354971
CrystalLLM-gen,formula_SrCaTl(CuO)3_sample_13351_relaxed.cif,-1.25691295e-05,-2.832274225069743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaTl(CuO)3_sample_13351_relaxed.cif,-1.4436903,SrCaTl(CuO)3_sample_13351,2.7777777777777777,1.4740554623801776
CrystalLLM-gen,formula_RbTlAsCl_sample_28719_relaxed.cif,0.995118,-1.003834141402003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbTlAsCl_sample_28719_relaxed.cif,-0.9858892,RbTlAsCl_sample_28719,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrCu2As_sample_12274_relaxed.cif,-7.210672e-05,-1.874074591138593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCu2As_sample_12274_relaxed.cif,-0.12755643,SrCu2As_sample_12274,2.0,0.7071067811865476
CrystalLLM-gen,formula_RbNaCeF_sample_29061_relaxed.cif,7.849932e-05,-0.0755430710109549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbNaCeF_sample_29061_relaxed.cif,-2.5766215,RbNaCeF_sample_29061,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrAl2Hg_sample_512_relaxed.cif,-0.0004785508,-3.3243087024376714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrAl2Hg_sample_512_relaxed.cif,0.15542296,SrAl2Hg_sample_512,2.75,1.479019945774904
CrystalLLM-gen,formula_RbLiNdCl_sample_17358_relaxed.cif,-0.001386337,-0.7578782426629833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbLiNdCl_sample_17358_relaxed.cif,-1.2514359,RbLiNdCl_sample_17358,1.0,0.0
CrystalLLM-gen,formula_RbMnTe_sample_25719_relaxed.cif,0.9925107,-0.0773387515763452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbMnTe_sample_25719_relaxed.cif,-0.35241586,RbMnTe_sample_25719,1.0,0.0
CrystalLLM-gen,formula_RbAlInF_sample_8753_relaxed.cif,0.9987464,-0.6004013140340181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAlInF_sample_8753_relaxed.cif,-1.5153302,RbAlInF_sample_8753,1.5,0.5
CrystalLLM-gen,formula_Sr2CrO2_sample_11596_relaxed.cif,-0.00096901134,-0.6189071863731099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2CrO2_sample_11596_relaxed.cif,-2.6888542,Sr2CrO2_sample_11596,1.8,0.7483314773547883
CrystalLLM-gen,formula_RbAlAgBr_sample_29172_relaxed.cif,0.9982569,-0.0517136712799142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAlAgBr_sample_29172_relaxed.cif,-0.62243724,RbAlAgBr_sample_29172,1.25,0.4330127018922193
CrystalLLM-gen,formula_RbMnCl_sample_27661_relaxed.cif,-0.0005828142,-3.753491435319381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbMnCl_sample_27661_relaxed.cif,-0.9370924,RbMnCl_sample_27661,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_RbCrIF_sample_28712_relaxed.cif,0.99466777,-0.1594290543261094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbCrIF_sample_28712_relaxed.cif,-2.2394679,RbCrIF_sample_28712,1.0,0.0
CrystalLLM-gen,formula_RbGdTe_sample_17889_relaxed.cif,-0.0010425113,-0.4663967473275706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbGdTe_sample_17889_relaxed.cif,-1.2388332,RbGdTe_sample_17889,2.0,0.0
CrystalLLM-gen,formula_SrCaO2_sample_19669_relaxed.cif,-0.00096590817,-3.302867219368859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaO2_sample_19669_relaxed.cif,-2.2945457,SrCaO2_sample_19669,2.0,1.224744871391589
CrystalLLM-gen,formula_Sr6InN4_sample_16401_relaxed.cif,-0.0011430308,-19.12885944189503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr6InN4_sample_16401_relaxed.cif,-0.48534667,Sr6InN4_sample_16401,2.727272727272727,1.28564869306645
CrystalLLM-gen,formula_SrCa_sample_15149_relaxed.cif,-0.0022287741,-0.6672693837035062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCa_sample_15149_relaxed.cif,-0.11479285,SrCa_sample_15149,4.0,0.0
CrystalLLM-gen,formula_SrCd3_sample_10325_relaxed.cif,-0.0011403747,-0.986506626086125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCd3_sample_10325_relaxed.cif,-0.2316555,SrCd3_sample_10325,2.5,0.8660254037844386
CrystalLLM-gen,formula_RbAs(HO)2_sample_19965_relaxed.cif,0.9988195,-0.6650984732420194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbAs(HO)2_sample_19965_relaxed.cif,-1.3563325,RbAs(HO)2_sample_19965,2.0,1.4142135623730951
CrystalLLM-gen,formula_RbPdCl_sample_11254_relaxed.cif,0.9987949,-0.0859551038398463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbPdCl_sample_11254_relaxed.cif,-1.3869852,RbPdCl_sample_11254,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrCaEu_sample_27752_relaxed.cif,0.00021070987,-0.1006839211002171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaEu_sample_27752_relaxed.cif,-1.6470993,SrCaEu_sample_27752,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_Sr2CaTi2O7_sample_18203_relaxed.cif,0.9995693,-1.222566470002438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr2CaTi2O7_sample_18203_relaxed.cif,-3.2821624,Sr2CaTi2O7_sample_18203,2.75,1.5877132402714709
CrystalLLM-gen,formula_SrCaI4_sample_19801_relaxed.cif,1.0002242,-0.1246702158355167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaI4_sample_19801_relaxed.cif,-1.7101481,SrCaI4_sample_19801,2.6666666666666665,0.9428090415820635
CrystalLLM-gen,formula_Sr3(GeN)2_sample_14111_relaxed.cif,-0.0009053424,-3.360378579955499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr3(GeN)2_sample_14111_relaxed.cif,-0.16847557,Sr3(GeN)2_sample_14111,2.857142857142857,1.8844151368961313
CrystalLLM-gen,formula_RbIn2Br_sample_19802_relaxed.cif,0.9929632,-0.4012545022753724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbIn2Br_sample_19802_relaxed.cif,-0.097402066,RbIn2Br_sample_19802,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrCaCuO3_sample_14756_relaxed.cif,-0.0012909174,-3.3374295146597293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_SrCaCuO3_sample_14756_relaxed.cif,-1.6483881,SrCaCuO3_sample_14756,1.6666666666666667,1.1055415967851332
CrystalLLM-gen,formula_RbErO_sample_7374_relaxed.cif,-0.0006534755,-3.204394953500468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_RbErO_sample_7374_relaxed.cif,-0.88576806,RbErO_sample_7374,2.6666666666666665,2.3570226039551585
CrystalLLM-gen,formula_Sr3Au_sample_18044_relaxed.cif,-0.00051740557,-0.4672466935173361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part1/formula_Sr3Au_sample_18044_relaxed.cif,-0.54037404,Sr3Au_sample_18044,3.0,1.7320508075688772
CrystalLLM-gen,formula_CaLaCrNiO6_sample_15162_relaxed.cif,0.997831,-0.715404709792341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaLaCrNiO6_sample_15162_relaxed.cif,-2.4577584,CaLaCrNiO6_sample_15162,2.2,1.5362291495737217
CrystalLLM-gen,formula_Ca2SnHg_sample_2411_relaxed.cif,-0.001755666,-1.7802132865511031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2SnHg_sample_2411_relaxed.cif,-0.33637604,Ca2SnHg_sample_2411,3.0,1.4142135623730951
CrystalLLM-gen,formula_BaUCuS3_sample_3891_relaxed.cif,0.0024940483,-0.1840173426321692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaUCuS3_sample_3891_relaxed.cif,-1.607868,BaUCuS3_sample_3891,2.8333333333333335,1.3437096247164249
CrystalLLM-gen,formula_BaYReO_sample_17366_relaxed.cif,0.00473962,-1.347575237023727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYReO_sample_17366_relaxed.cif,-2.771127,BaYReO_sample_17366,1.0,0.0
CrystalLLM-gen,formula_CaEuCd_sample_29202_relaxed.cif,0.003398247,-0.064482434593184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaEuCd_sample_29202_relaxed.cif,-0.2996369,CaEuCd_sample_29202,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Ca2Nd2CrNiO5_sample_8553_relaxed.cif,-0.00011444092,-0.2720908315050879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Nd2CrNiO5_sample_8553_relaxed.cif,-2.8249629,Ca2Nd2CrNiO5_sample_8553,3.727272727272727,1.7627926754241197
CrystalLLM-gen,formula_BaSr_sample_5401_relaxed.cif,-0.0011773966,-0.4710630336699781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSr_sample_5401_relaxed.cif,-0.27472728,BaSr_sample_5401,2.0,0.0
CrystalLLM-gen,formula_CaMnGeO3_sample_9677_relaxed.cif,0.9975532,-0.4248896751938272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMnGeO3_sample_9677_relaxed.cif,-2.7957118,CaMnGeO3_sample_9677,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_BaYBiO_sample_24095_relaxed.cif,1.0012985,-1.7020525159838789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYBiO_sample_24095_relaxed.cif,-2.3716602,BaYBiO_sample_24095,1.5,0.5
CrystalLLM-gen,formula_Ca2CrN2_sample_20199_relaxed.cif,0.0015154332,-2.779336758006521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2CrN2_sample_20199_relaxed.cif,-0.42058024,Ca2CrN2_sample_20199,2.0,0.8944271909999159
CrystalLLM-gen,formula_BaSrFeIrO2_sample_25223_relaxed.cif,-0.001000464,-1.159722500703022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrFeIrO2_sample_25223_relaxed.cif,-1.5229756,BaSrFeIrO2_sample_25223,2.6666666666666665,0.9428090415820635
CrystalLLM-gen,formula_Ca4MnN4_sample_3422_relaxed.cif,-0.0034257807,-0.8550801663816646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca4MnN4_sample_3422_relaxed.cif,-1.0277141,Ca4MnN4_sample_3422,2.4444444444444446,1.3425606637327303
CrystalLLM-gen,formula_Ca2Mg3Si_sample_1765_relaxed.cif,-0.0013654456,-1.20424455070696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Mg3Si_sample_1765_relaxed.cif,-0.21513045,Ca2Mg3Si_sample_1765,4.5,1.3844373104863459
CrystalLLM-gen,formula_Ca(CuO)2_sample_27757_relaxed.cif,0.008561976,-2.889736478289664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca(CuO)2_sample_27757_relaxed.cif,-1.3515677,Ca(CuO)2_sample_27757,1.8,0.7483314773547883
CrystalLLM-gen,formula_BaSrEuWO_sample_23874_relaxed.cif,0.000910826,-0.4563806756760939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrEuWO_sample_23874_relaxed.cif,-1.7659663,BaSrEuWO_sample_23874,1.4,0.4898979485566356
CrystalLLM-gen,formula_CaAlPt_sample_26569_relaxed.cif,0.0004654564,-1.5410484890082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaAlPt_sample_26569_relaxed.cif,-0.78177357,CaAlPt_sample_26569,2.0,1.4142135623730951
CrystalLLM-gen,formula_CaFeO2_sample_23669_relaxed.cif,0.9992645,-4.149119348978023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaFeO2_sample_23669_relaxed.cif,-2.3145463,CaFeO2_sample_23669,3.5,1.5
CrystalLLM-gen,formula_Ca2Si_sample_1936_relaxed.cif,-0.00029120594,-2.9196046702891727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Si_sample_1936_relaxed.cif,0.87074506,Ca2Si_sample_1936,2.0,0.816496580927726
CrystalLLM-gen,formula_CaMgBi2_sample_17894_relaxed.cif,0.0007093288,-3.655607712784922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMgBi2_sample_17894_relaxed.cif,-0.39188904,CaMgBi2_sample_17894,4.0,0.0
CrystalLLM-gen,formula_BaSrNdNbO_sample_24080_relaxed.cif,-1.4465302e-05,-1.1637629353863217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrNdNbO_sample_24080_relaxed.cif,-1.3442656,BaSrNdNbO_sample_24080,1.0,0.0
CrystalLLM-gen,formula_CaMn3(FeO3)2_sample_886_relaxed.cif,0.0012586191,-0.5195562854572845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMn3(FeO3)2_sample_886_relaxed.cif,-1.935722,CaMn3(FeO3)2_sample_886,3.5,1.3844373104863459
CrystalLLM-gen,formula_BaSrI_sample_20675_relaxed.cif,0.00087010115,-0.1012178624433233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrI_sample_20675_relaxed.cif,-1.2122823,BaSrI_sample_20675,8.0,7.0710678118654755
CrystalLLM-gen,formula_CaMn2O_sample_16913_relaxed.cif,-0.000972718,-0.1422408238855166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMn2O_sample_16913_relaxed.cif,-1.9456173,CaMn2O_sample_16913,1.5,0.8660254037844386
CrystalLLM-gen,formula_CaCuWO3_sample_14519_relaxed.cif,-0.0009094775,-2.721657351468452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuWO3_sample_14519_relaxed.cif,-1.8001585,CaCuWO3_sample_14519,3.0,1.4142135623730951
CrystalLLM-gen,formula_BaSrUO_sample_22811_relaxed.cif,-0.00079957396,-0.6238018536217553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrUO_sample_22811_relaxed.cif,-4.936734,BaSrUO_sample_22811,2.5,0.5
CrystalLLM-gen,formula_CaCu2As_sample_9837_relaxed.cif,-0.0013840459,-0.9913514116992198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCu2As_sample_9837_relaxed.cif,-0.4451113,CaCu2As_sample_9837,4.5,0.8660254037844386
CrystalLLM-gen,formula_BaSrReO_sample_6580_relaxed.cif,-6.7688525e-05,-0.6087623706972238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrReO_sample_6580_relaxed.cif,-2.0305412,BaSrReO_sample_6580,1.0,0.0
CrystalLLM-gen,formula_CaGaF_sample_9924_relaxed.cif,0.0006711781,-3.17296039554005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaGaF_sample_9924_relaxed.cif,-1.6157755,CaGaF_sample_9924,2.0,0.0
CrystalLLM-gen,formula_CaMgAsO2F_sample_3210_relaxed.cif,0.99965286,-0.8098462232943637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMgAsO2F_sample_3210_relaxed.cif,-2.9268687,CaMgAsO2F_sample_3210,1.8333333333333333,0.6871842709362768
CrystalLLM-gen,formula_Ca2Sn3_sample_8602_relaxed.cif,-0.00071690977,-0.1280703451669821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Sn3_sample_8602_relaxed.cif,-0.31636983,Ca2Sn3_sample_8602,1.8,0.4000000000000001
CrystalLLM-gen,formula_BaSrNd2(BiO3)2_sample_6573_relaxed.cif,0.9998733,-0.4136301056621123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrNd2(BiO3)2_sample_6573_relaxed.cif,-2.5871747,BaSrNd2(BiO3)2_sample_6573,2.6666666666666665,1.178511301977579
CrystalLLM-gen,formula_BaSrMgSiO2_sample_21458_relaxed.cif,0.9989358,-0.1415733061862557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrMgSiO2_sample_21458_relaxed.cif,-2.014407,BaSrMgSiO2_sample_21458,1.8333333333333333,1.0671873729054748
CrystalLLM-gen,formula_CaInCu_sample_25023_relaxed.cif,-0.0013363063,-3.462217653537413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaInCu_sample_25023_relaxed.cif,-0.044780895,CaInCu_sample_25023,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_BaYMnO4_sample_13174_relaxed.cif,0.9998176,-0.6836714880652193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYMnO4_sample_13174_relaxed.cif,-2.7282772,BaYMnO4_sample_13174,2.4285714285714284,1.3997084244475304
CrystalLLM-gen,formula_BaSrFeO2_sample_8956_relaxed.cif,0.4416211,-1.7231338641389815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrFeO2_sample_8956_relaxed.cif,-2.1190386,BaSrFeO2_sample_8956,2.6,1.3564659966250536
CrystalLLM-gen,formula_Ca2AgPb_sample_6749_relaxed.cif,-0.0011807457,-0.4600979512544457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2AgPb_sample_6749_relaxed.cif,-0.46723443,Ca2AgPb_sample_6749,2.5,1.118033988749895
CrystalLLM-gen,formula_CaCuSi_sample_21476_relaxed.cif,-0.00120496,-4.000164872974107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuSi_sample_21476_relaxed.cif,0.10397765,CaCuSi_sample_21476,3.0,1.4142135623730951
CrystalLLM-gen,formula_CaInTe2_sample_7773_relaxed.cif,0.9974284,-0.1064804276467891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaInTe2_sample_7773_relaxed.cif,-0.8666619,CaInTe2_sample_7773,1.5,0.5
CrystalLLM-gen,formula_CaEuTiNbO_sample_22070_relaxed.cif,0.0006518066,-2.2838014456201954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaEuTiNbO_sample_22070_relaxed.cif,-1.692231,CaEuTiNbO_sample_22070,1.6,0.8
CrystalLLM-gen,formula_CaLaAlO3_sample_14162_relaxed.cif,-0.0018029772,-10.83966189511445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaLaAlO3_sample_14162_relaxed.cif,-3.0968022,CaLaAlO3_sample_14162,1.6666666666666667,1.1055415967851332
CrystalLLM-gen,formula_BaSrI3_sample_28436_relaxed.cif,0.9979218,-0.0595125242094773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrI3_sample_28436_relaxed.cif,-1.5499606,BaSrI3_sample_28436,1.6,0.4898979485566356
CrystalLLM-gen,formula_CaCuTe_sample_21240_relaxed.cif,4.5895576e-06,-2.938874722955888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuTe_sample_21240_relaxed.cif,-0.8240707,CaCuTe_sample_21240,4.0,1.4142135623730951
CrystalLLM-gen,formula_BaSrTb2(BiO3)2_sample_27841_relaxed.cif,1.0010961,-0.146415239559409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrTb2(BiO3)2_sample_27841_relaxed.cif,-2.728992,BaSrTb2(BiO3)2_sample_27841,2.4166666666666665,0.8620067027323834
CrystalLLM-gen,formula_BaSrTaO2_sample_27091_relaxed.cif,0.0011868551,-1.6074401574328376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrTaO2_sample_27091_relaxed.cif,-2.1802218,BaSrTaO2_sample_27091,1.8,0.7483314773547883
CrystalLLM-gen,formula_Ca(TiS)2_sample_29047_relaxed.cif,-0.00086081773,-2.804695770148127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca(TiS)2_sample_29047_relaxed.cif,-1.6967131,Ca(TiS)2_sample_29047,1.4,0.8000000000000002
CrystalLLM-gen,formula_CaMnCuO3_sample_25094_relaxed.cif,-0.003957294,-7.2521803747945635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMnCuO3_sample_25094_relaxed.cif,-2.0360565,CaMnCuO3_sample_25094,2.6666666666666665,1.7950549357115015
CrystalLLM-gen,formula_BaSrDySbO_sample_4514_relaxed.cif,0.0006027594,-0.3863725046047367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrDySbO_sample_4514_relaxed.cif,-2.3640764,BaSrDySbO_sample_4514,1.2,0.4
CrystalLLM-gen,formula_CaInPd_sample_25175_relaxed.cif,0.00045593828,-0.6716898627496346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaInPd_sample_25175_relaxed.cif,-0.47787967,CaInPd_sample_25175,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_BaSrPr2(WO3)2_sample_15553_relaxed.cif,0.99994695,-0.0342631924703089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrPr2(WO3)2_sample_15553_relaxed.cif,-2.3199286,BaSrPr2(WO3)2_sample_15553,2.6666666666666665,1.4907119849998596
CrystalLLM-gen,formula_CaCu2O3_sample_27667_relaxed.cif,0.0030820444,-0.8317590995169682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCu2O3_sample_27667_relaxed.cif,-1.1728703,CaCu2O3_sample_27667,2.8333333333333335,1.3437096247164249
CrystalLLM-gen,formula_BaSrN_sample_10559_relaxed.cif,-0.0007818602,-1.2782250835268416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrN_sample_10559_relaxed.cif,-0.7324523,BaSrN_sample_10559,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Ca2Si3_sample_22756_relaxed.cif,-0.0010107681,-0.2670583161041966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Si3_sample_22756_relaxed.cif,0.1447559,Ca2Si3_sample_22756,2.0,0.8944271909999159
CrystalLLM-gen,formula_CaMg_sample_23765_relaxed.cif,-0.00199496,-1.6807875226887912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMg_sample_23765_relaxed.cif,-0.03544593,CaMg_sample_23765,6.0,0.0
CrystalLLM-gen,formula_BaUS2_sample_25591_relaxed.cif,-8.418411e-05,-1.556651503248141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaUS2_sample_25591_relaxed.cif,-2.0665,BaUS2_sample_25591,1.5,0.5
CrystalLLM-gen,formula_BaSrSmSbO_sample_6864_relaxed.cif,-0.0017182529,-0.3676381533153099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrSmSbO_sample_6864_relaxed.cif,-2.3589838,BaSrSmSbO_sample_6864,1.2,0.4
CrystalLLM-gen,formula_Ca2CdCu_sample_11452_relaxed.cif,-0.0013267323,-0.0892135589245437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2CdCu_sample_11452_relaxed.cif,-0.10472505,Ca2CdCu_sample_11452,1.5,0.5
CrystalLLM-gen,formula_BaYPaO_sample_21110_relaxed.cif,0.00062201545,-0.3636178729994617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYPaO_sample_21110_relaxed.cif,-3.1666675,BaYPaO_sample_21110,1.25,0.4330127018922193
CrystalLLM-gen,formula_CaCuAgO3_sample_21016_relaxed.cif,0.0022197962,-0.1165864146411966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuAgO3_sample_21016_relaxed.cif,-1.5171745,CaCuAgO3_sample_21016,3.0,1.632993161855452
CrystalLLM-gen,formula_Ca3Mg2_sample_13137_relaxed.cif,-0.0029220097,-0.0305561513687931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca3Mg2_sample_13137_relaxed.cif,0.0038451105,Ca3Mg2_sample_13137,4.0,0.8944271909999159
CrystalLLM-gen,formula_BaSrTeO_sample_24021_relaxed.cif,-0.002952814,-2.757962636083315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrTeO_sample_24021_relaxed.cif,-1.9347242,BaSrTeO_sample_24021,3.0,1.7320508075688772
CrystalLLM-gen,formula_Ca2AlN2_sample_18331_relaxed.cif,0.99916744,-0.532452610182174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2AlN2_sample_18331_relaxed.cif,-0.7922658,Ca2AlN2_sample_18331,1.8,0.7483314773547883
CrystalLLM-gen,formula_CaEuIn_sample_3938_relaxed.cif,-0.0007094741,-0.0510540462432885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaEuIn_sample_3938_relaxed.cif,-0.41586435,CaEuIn_sample_3938,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Ca2CuP_sample_5885_relaxed.cif,-0.001417987,-1.9261866081514776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2CuP_sample_5885_relaxed.cif,-0.7171488,Ca2CuP_sample_5885,5.5,2.179449471770337
CrystalLLM-gen,formula_Ca2MnN2_sample_18827_relaxed.cif,-0.00049282983,-1.6249464427832814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2MnN2_sample_18827_relaxed.cif,-0.22631505,Ca2MnN2_sample_18827,2.0,0.8944271909999159
CrystalLLM-gen,formula_Ca2Mg_sample_1596_relaxed.cif,-0.002065409,-0.1304135236352135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Mg_sample_1596_relaxed.cif,0.0056845695,Ca2Mg_sample_1596,5.333333333333333,0.9428090415820634
CrystalLLM-gen,formula_CaCuO2_sample_13930_relaxed.cif,-0.0013691783,-3.6915550824875374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuO2_sample_13930_relaxed.cif,-1.9454181,CaCuO2_sample_13930,2.75,1.920286436967152
CrystalLLM-gen,formula_Ca2FeBrO2_sample_10614_relaxed.cif,0.0030457117,-3.167217482781575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2FeBrO2_sample_10614_relaxed.cif,-1.4771214,Ca2FeBrO2_sample_10614,1.6666666666666667,1.1055415967851332
CrystalLLM-gen,formula_CaCuRuO_sample_25582_relaxed.cif,0.9987954,-4.927506630864349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuRuO_sample_25582_relaxed.cif,-1.1518677,CaCuRuO_sample_25582,1.25,0.4330127018922193
CrystalLLM-gen,formula_Ca2Ga_sample_8381_relaxed.cif,-0.002229385,-2.7404611388465048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Ga_sample_8381_relaxed.cif,-0.3360272,Ca2Ga_sample_8381,2.0,0.816496580927726
CrystalLLM-gen,formula_Ca2B2Ir3_sample_29151_relaxed.cif,-0.00082860887,-1.7826365663522017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2B2Ir3_sample_29151_relaxed.cif,-0.45129117,Ca2B2Ir3_sample_29151,2.857142857142857,0.989743318610787
CrystalLLM-gen,formula_BaSrYCuRuO5_sample_22133_relaxed.cif,1.0004587,-1.5910368025976505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrYCuRuO5_sample_22133_relaxed.cif,-1.8504355,BaSrYCuRuO5_sample_22133,2.4,1.42828568570857
CrystalLLM-gen,formula_CaCuO_sample_25712_relaxed.cif,-0.0024118945,-3.024085571627668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuO_sample_25712_relaxed.cif,-1.8744482,CaCuO_sample_25712,2.0,1.4142135623730951
CrystalLLM-gen,formula_CaAl2Si_sample_18845_relaxed.cif,-0.00040523708,-4.156997794124875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaAl2Si_sample_18845_relaxed.cif,0.32604873,CaAl2Si_sample_18845,4.0,3.0
CrystalLLM-gen,formula_CaGaCu2Ru_sample_25593_relaxed.cif,-0.0018490702,-4.006537731616897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaGaCu2Ru_sample_25593_relaxed.cif,0.118142456,CaGaCu2Ru_sample_25593,4.0,1.0954451150103321
CrystalLLM-gen,formula_BaSrLaNbO_sample_15288_relaxed.cif,-0.00053333864,-1.0929282370882318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrLaNbO_sample_15288_relaxed.cif,-1.595782,BaSrLaNbO_sample_15288,1.0,0.0
CrystalLLM-gen,formula_CaCdAs_sample_4940_relaxed.cif,0.9995718,-1.4725219416231714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCdAs_sample_4940_relaxed.cif,-0.74025416,CaCdAs_sample_4940,3.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_CaCrN2_sample_28947_relaxed.cif,0.0008387305,-1.7179771654731752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCrN2_sample_28947_relaxed.cif,-0.8867122,CaCrN2_sample_28947,1.5,0.5
CrystalLLM-gen,formula_Ca(SbPd)2_sample_17032_relaxed.cif,-0.0011848249,-3.112451482602116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca(SbPd)2_sample_17032_relaxed.cif,-0.663967,Ca(SbPd)2_sample_17032,4.0,2.0976176963403033
CrystalLLM-gen,formula_BaZrSbO_sample_3715_relaxed.cif,-0.0008770041,-0.1205357520703232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaZrSbO_sample_3715_relaxed.cif,-0.64859176,BaZrSbO_sample_3715,1.75,1.299038105676658
CrystalLLM-gen,formula_Ca2Mn3O6_sample_17319_relaxed.cif,0.99935853,-0.6730800382508613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Mn3O6_sample_17319_relaxed.cif,-2.324946,Ca2Mn3O6_sample_17319,2.0,0.7385489458759964
CrystalLLM-gen,formula_CaGa2_sample_23589_relaxed.cif,-0.0019150898,-3.117524699679885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaGa2_sample_23589_relaxed.cif,-0.32838064,CaGa2_sample_23589,4.333333333333333,2.494438257849294
CrystalLLM-gen,formula_BaSrDy2Ta2O6_sample_16476_relaxed.cif,1.0008595,-0.0261871004990089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrDy2Ta2O6_sample_16476_relaxed.cif,-2.8901098,BaSrDy2Ta2O6_sample_16476,2.1666666666666665,1.2133516482134197
CrystalLLM-gen,formula_CaMn2VCuO3_sample_1033_relaxed.cif,0.9988115,-0.1391422830079672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMn2VCuO3_sample_1033_relaxed.cif,-1.7605935,CaMn2VCuO3_sample_1033,2.5,0.5
CrystalLLM-gen,formula_BaSrEuNbO_sample_13410_relaxed.cif,-0.0020717308,-1.0839402323965617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrEuNbO_sample_13410_relaxed.cif,-1.5719271,BaSrEuNbO_sample_13410,1.0,0.0
CrystalLLM-gen,formula_BaSrNd2(SbO3)2_sample_26681_relaxed.cif,0.9974437,-0.0922758204486087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrNd2(SbO3)2_sample_26681_relaxed.cif,-2.557762,BaSrNd2(SbO3)2_sample_26681,2.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_BaZrNbO_sample_20762_relaxed.cif,-0.00017506629,-2.446817590178404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaZrNbO_sample_20762_relaxed.cif,-3.936067,BaZrNbO_sample_20762,1.25,0.4330127018922193
CrystalLLM-gen,formula_CaEuTaCuO3_sample_22376_relaxed.cif,0.00023274124,-2.2497408269671206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaEuTaCuO3_sample_22376_relaxed.cif,-2.5667405,CaEuTaCuO3_sample_22376,2.0,1.6903085094570331
CrystalLLM-gen,formula_BaYFe2O5_sample_12107_relaxed.cif,0.25872743,-1.584288792351473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYFe2O5_sample_12107_relaxed.cif,-2.4259727,BaYFe2O5_sample_12107,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_CaMgSb_sample_27735_relaxed.cif,0.0008696914,-2.486752795719468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMgSb_sample_27735_relaxed.cif,-0.71806026,CaMgSb_sample_27735,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Ca2Ge_sample_3418_relaxed.cif,-0.0033769943,-0.0052122117086308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Ge_sample_3418_relaxed.cif,-0.42340505,Ca2Ge_sample_3418,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_CaEuTaCuO4_sample_5429_relaxed.cif,0.00021696836,-0.6043193827257278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaEuTaCuO4_sample_5429_relaxed.cif,-1.6887183,CaEuTaCuO4_sample_5429,1.875,1.2686114456365274
CrystalLLM-gen,formula_BaYb_sample_1253_relaxed.cif,-0.0011168197,3.4559252673161084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYb_sample_1253_relaxed.cif,-0.14534247,BaYb_sample_1253,4.0,0.0
CrystalLLM-gen,formula_BaSrNdCuO3_sample_982_relaxed.cif,-0.0023442134,-2.101958750625111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrNdCuO3_sample_982_relaxed.cif,-2.1419482,BaSrNdCuO3_sample_982,3.4285714285714284,1.9897697538834456
CrystalLLM-gen,formula_CaAlPb_sample_29104_relaxed.cif,0.00010188669,-0.5590074232168012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaAlPb_sample_29104_relaxed.cif,-0.28947574,CaAlPb_sample_29104,2.0,0.0
CrystalLLM-gen,formula_BaSrSmBiO_sample_17694_relaxed.cif,-0.0010849833,-0.2947292201555602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrSmBiO_sample_17694_relaxed.cif,-2.3432007,BaSrSmBiO_sample_17694,1.2,0.4
CrystalLLM-gen,formula_CaEuTl_sample_6677_relaxed.cif,-0.001857359,-0.0537727874123582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaEuTl_sample_6677_relaxed.cif,-0.3700911,CaEuTl_sample_6677,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_CaCuSnO_sample_5407_relaxed.cif,0.99815726,-0.7814741331276964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuSnO_sample_5407_relaxed.cif,-1.1955065,CaCuSnO_sample_5407,1.25,0.4330127018922193
CrystalLLM-gen,formula_CaEuHg_sample_11595_relaxed.cif,0.0019854084,-0.0646569871707385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaEuHg_sample_11595_relaxed.cif,-0.54463446,CaEuHg_sample_11595,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_BaYTaO2_sample_2049_relaxed.cif,0.0019857623,-0.0838453620512648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYTaO2_sample_2049_relaxed.cif,-2.4636838,BaYTaO2_sample_2049,1.6,0.4898979485566356
CrystalLLM-gen,formula_Ca(SnAu)2_sample_11949_relaxed.cif,0.0011227578,-3.056985491160849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca(SnAu)2_sample_11949_relaxed.cif,-0.40607744,Ca(SnAu)2_sample_11949,3.4,1.2000000000000002
CrystalLLM-gen,formula_CaCuGe_sample_5715_relaxed.cif,-0.0010626428,-2.923708561604873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuGe_sample_5715_relaxed.cif,-0.18584672,CaCuGe_sample_5715,3.0,1.4142135623730951
CrystalLLM-gen,formula_CaMgSiO3_sample_20245_relaxed.cif,0.9984702,-0.3000170554404094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMgSiO3_sample_20245_relaxed.cif,-3.3759906,CaMgSiO3_sample_20245,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Ca2BN_sample_3324_relaxed.cif,-0.000333108,-0.4901416303229627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2BN_sample_3324_relaxed.cif,-2.3839417,Ca2BN_sample_3324,1.0,0.0
CrystalLLM-gen,formula_Ca2FeN4_sample_7649_relaxed.cif,-0.00065053254,-21.48693044026586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2FeN4_sample_7649_relaxed.cif,0.12756431,Ca2FeN4_sample_7649,2.7142857142857144,1.0301575072754257
CrystalLLM-gen,formula_CaMgAs_sample_26771_relaxed.cif,0.0063828714,-3.16205940356986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMgAs_sample_26771_relaxed.cif,-0.8992512,CaMgAs_sample_26771,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_CaHg_sample_27056_relaxed.cif,-0.0016743243,-4.011480022007921e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaHg_sample_27056_relaxed.cif,-0.55397284,CaHg_sample_27056,8.0,0.0
CrystalLLM-gen,formula_CaMgPb_sample_9087_relaxed.cif,-0.0015226081,-0.4119617142777974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMgPb_sample_9087_relaxed.cif,-0.19804814,CaMgPb_sample_9087,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_CaCu2N3_sample_5374_relaxed.cif,0.0005840212,-5.086295526097533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCu2N3_sample_5374_relaxed.cif,0.47984913,CaCu2N3_sample_5374,1.8333333333333333,1.0671873729054748
CrystalLLM-gen,formula_Ca2Sn3Pd_sample_29980_relaxed.cif,-0.0001733005,-0.0951009606808301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Sn3Pd_sample_29980_relaxed.cif,-0.656474,Ca2Sn3Pd_sample_29980,2.1666666666666665,1.3437096247164249
CrystalLLM-gen,formula_CaGa_sample_6830_relaxed.cif,-0.0017818213,-2.6131369787378342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaGa_sample_6830_relaxed.cif,-0.4734336,CaGa_sample_6830,6.0,0.0
CrystalLLM-gen,formula_Ca2Pb_sample_24241_relaxed.cif,-0.0016010962,-0.2614552723516773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Pb_sample_24241_relaxed.cif,-0.5181134,Ca2Pb_sample_24241,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_BaSrTiO3_sample_1320_relaxed.cif,0.99980974,-0.6707115015956395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrTiO3_sample_1320_relaxed.cif,-2.98984,BaSrTiO3_sample_1320,3.3333333333333335,2.1343747458109497
CrystalLLM-gen,formula_BaSrHfNbO_sample_501_relaxed.cif,-5.4884702e-05,-1.5298573875909918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrHfNbO_sample_501_relaxed.cif,-1.3405432,BaSrHfNbO_sample_501,1.4,0.4898979485566356
CrystalLLM-gen,formula_Ca2SiN_sample_18267_relaxed.cif,0.0010135993,-4.015721754498185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2SiN_sample_18267_relaxed.cif,-0.788237,Ca2SiN_sample_18267,1.5,0.5
CrystalLLM-gen,formula_CaCuPO4_sample_627_relaxed.cif,0.00017507374,-1.2506484443498105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuPO4_sample_627_relaxed.cif,-2.4566367,CaCuPO4_sample_627,1.7142857142857142,0.880630571852711
CrystalLLM-gen,formula_CaCuPO3_sample_6931_relaxed.cif,0.99421597,-1.4642658404955164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuPO3_sample_6931_relaxed.cif,-2.0733366,CaCuPO3_sample_6931,2.0,1.1547005383792515
CrystalLLM-gen,formula_CaFeCuO_sample_80_relaxed.cif,0.004376851,-0.5937553213596322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaFeCuO_sample_80_relaxed.cif,-1.3710499,CaFeCuO_sample_80,1.0,0.0
CrystalLLM-gen,formula_CaInCuIrO3_sample_19676_relaxed.cif,0.0045968667,-0.1107858169705847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaInCuIrO3_sample_19676_relaxed.cif,-1.3949609,CaInCuIrO3_sample_19676,2.0,0.9258200997725514
CrystalLLM-gen,formula_CaMn3O3_sample_3341_relaxed.cif,0.9963187,-1.8788378152377845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMn3O3_sample_3341_relaxed.cif,-1.8332886,CaMn3O3_sample_3341,2.7142857142857144,0.45175395145262565
CrystalLLM-gen,formula_BaYMoO_sample_2306_relaxed.cif,-0.0005785562,-0.3326855125245403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYMoO_sample_2306_relaxed.cif,-2.8552425,BaYMoO_sample_2306,1.0,0.0
CrystalLLM-gen,formula_BaYMnCoO2_sample_28889_relaxed.cif,0.020613195,-0.527417856631991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYMnCoO2_sample_28889_relaxed.cif,-1.5260919,BaYMnCoO2_sample_28889,2.0,0.816496580927726
CrystalLLM-gen,formula_BaSrEu2(BiO3)2_sample_3856_relaxed.cif,-0.0011063814,-0.404951704257675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrEu2(BiO3)2_sample_3856_relaxed.cif,-2.5268846,BaSrEu2(BiO3)2_sample_3856,2.9166666666666665,0.9537935951882996
CrystalLLM-gen,formula_Ca2CoO4_sample_21206_relaxed.cif,0.998736,-4.663852630466098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2CoO4_sample_21206_relaxed.cif,-2.0329595,Ca2CoO4_sample_21206,1.7142857142857142,0.6998542122237652
CrystalLLM-gen,formula_CaEuAlO_sample_24768_relaxed.cif,0.00093816966,-0.1107879292724238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaEuAlO_sample_24768_relaxed.cif,-4.7865453,CaEuAlO_sample_24768,1.0,0.0
CrystalLLM-gen,formula_BaSrI2_sample_2112_relaxed.cif,0.9949155,-0.0681538799581788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrI2_sample_2112_relaxed.cif,-1.7375244,BaSrI2_sample_2112,1.5,0.5
CrystalLLM-gen,formula_Ca2GaN2_sample_29935_relaxed.cif,0.0011855923,-0.5945197204742094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2GaN2_sample_29935_relaxed.cif,-0.52751034,Ca2GaN2_sample_29935,1.8,0.7483314773547883
CrystalLLM-gen,formula_BaYTaO_sample_23179_relaxed.cif,-0.00066162646,-4.54321441830644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYTaO_sample_23179_relaxed.cif,-1.3546082,BaYTaO_sample_23179,1.5,0.5
CrystalLLM-gen,formula_BaYCoO2_sample_24993_relaxed.cif,0.00084681064,-2.710326346786246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYCoO2_sample_24993_relaxed.cif,-2.7673829,BaYCoO2_sample_24993,1.6,0.8
CrystalLLM-gen,formula_Ca2GeO_sample_2105_relaxed.cif,-0.0019150823,-3.420284139920542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2GeO_sample_2105_relaxed.cif,-0.9232466,Ca2GeO_sample_2105,2.0,0.7071067811865476
CrystalLLM-gen,formula_CaMn2O3_sample_24961_relaxed.cif,0.9981282,-0.4584866561420046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaMn2O3_sample_24961_relaxed.cif,-2.3229027,CaMn2O3_sample_24961,5.333333333333333,0.4714045207910317
CrystalLLM-gen,formula_BaSrTbSbO_sample_13270_relaxed.cif,-0.0003023669,-0.3606138349041723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrTbSbO_sample_13270_relaxed.cif,-2.3787355,BaSrTbSbO_sample_13270,1.2,0.4
CrystalLLM-gen,formula_Ca2MgNi4_sample_1538_relaxed.cif,-0.0011529736,-3.629202349084034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2MgNi4_sample_1538_relaxed.cif,0.017683908,Ca2MgNi4_sample_1538,6.428571428571429,2.2587697572631282
CrystalLLM-gen,formula_CaCu2_sample_4150_relaxed.cif,-0.0017562136,-7.796073865263066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCu2_sample_4150_relaxed.cif,-0.12574846,CaCu2_sample_4150,6.0,4.242640687119285
CrystalLLM-gen,formula_CaCuMoO_sample_26621_relaxed.cif,0.995263,-0.550008623612105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuMoO_sample_26621_relaxed.cif,-1.4472266,CaCuMoO_sample_26621,1.25,0.4330127018922193
CrystalLLM-gen,formula_Ca5Mg_sample_11055_relaxed.cif,-0.003417246,-0.0494624669969564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca5Mg_sample_11055_relaxed.cif,0.00784421,Ca5Mg_sample_11055,7.5,1.3844373104863459
CrystalLLM-gen,formula_CaInPt_sample_8575_relaxed.cif,0.0024157688,-0.7991397723938684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaInPt_sample_8575_relaxed.cif,-0.70252633,CaInPt_sample_8575,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_CaAl2O3_sample_13934_relaxed.cif,1.000565,-1.2330231478534102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaAl2O3_sample_13934_relaxed.cif,-2.3608956,CaAl2O3_sample_13934,2.0,0.5773502691896257
CrystalLLM-gen,formula_CaInNi_sample_17072_relaxed.cif,-0.0011390448,-3.967772162491853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaInNi_sample_17072_relaxed.cif,0.31352955,CaInNi_sample_17072,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Ca2FeN3_sample_25786_relaxed.cif,-0.0011941493,-2.704619066326164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2FeN3_sample_25786_relaxed.cif,-0.33237776,Ca2FeN3_sample_25786,2.0,0.816496580927726
CrystalLLM-gen,formula_BaZrWO_sample_29908_relaxed.cif,0.0008794591,-1.95124206052154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaZrWO_sample_29908_relaxed.cif,-1.9679042,BaZrWO_sample_29908,1.5,0.5
CrystalLLM-gen,formula_CaCu2Si_sample_22306_relaxed.cif,-0.0009892397,-3.116269848575941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCu2Si_sample_22306_relaxed.cif,-0.008569598,CaCu2Si_sample_22306,4.5,3.3541019662496847
CrystalLLM-gen,formula_Ca2MnO2_sample_4721_relaxed.cif,0.99867284,-0.2738798920614496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2MnO2_sample_4721_relaxed.cif,-3.5904143,Ca2MnO2_sample_4721,1.6,0.4898979485566356
CrystalLLM-gen,formula_BaSrLa2(BiO3)2_sample_22084_relaxed.cif,0.99974704,-0.1105252409340216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaSrLa2(BiO3)2_sample_22084_relaxed.cif,-2.5796196,BaSrLa2(BiO3)2_sample_22084,1.6666666666666667,1.1055415967851332
CrystalLLM-gen,formula_CaFePO2_sample_1930_relaxed.cif,0.99772155,-0.6870924121957599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaFePO2_sample_1930_relaxed.cif,-1.6631387,CaFePO2_sample_1930,1.6,0.8
CrystalLLM-gen,formula_BaYMn2O2_sample_21574_relaxed.cif,3.2503158e-05,-3.5626380899069567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYMn2O2_sample_21574_relaxed.cif,-1.8270041,BaYMn2O2_sample_21574,2.1666666666666665,0.8975274678557507
CrystalLLM-gen,formula_Ca2Ti(NO2)2_sample_27875_relaxed.cif,0.9921051,-4.755667578124826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2Ti(NO2)2_sample_27875_relaxed.cif,-1.823264,Ca2Ti(NO2)2_sample_27875,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_CaLaFeO3_sample_482_relaxed.cif,0.00027512014,-3.2879796125878507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaLaFeO3_sample_482_relaxed.cif,-2.5911248,CaLaFeO3_sample_482,1.6666666666666667,1.1055415967851332
CrystalLLM-gen,formula_CaCuSn_sample_6589_relaxed.cif,-0.00024677068,-1.6928628772912426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuSn_sample_6589_relaxed.cif,-0.43428698,CaCuSn_sample_6589,3.3333333333333335,1.8856180831641267
CrystalLLM-gen,formula_CaInHg_sample_13195_relaxed.cif,-0.0014117509,-0.1443114302931645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaInHg_sample_13195_relaxed.cif,-0.3292883,CaInHg_sample_13195,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_CaInRh_sample_3967_relaxed.cif,-0.0020775385,-1.8834112821143707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaInRh_sample_3967_relaxed.cif,-0.41878593,CaInRh_sample_3967,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_BaY3Co2O5_sample_3011_relaxed.cif,-0.0008467138,-0.2018399791584243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaY3Co2O5_sample_3011_relaxed.cif,-2.5610347,BaY3Co2O5_sample_3011,2.4545454545454546,1.1570838237598051
CrystalLLM-gen,formula_BaY2TiCuO4_sample_8843_relaxed.cif,-0.0004600659,-2.6643664327594414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaY2TiCuO4_sample_8843_relaxed.cif,-2.576623,BaY2TiCuO4_sample_8843,2.3333333333333335,1.4142135623730951
CrystalLLM-gen,formula_Ca2CuSb3O7_sample_22987_relaxed.cif,0.0017651282,-1.488569183115436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_Ca2CuSb3O7_sample_22987_relaxed.cif,-2.0042222,Ca2CuSb3O7_sample_22987,2.6923076923076925,1.0658774200423862
CrystalLLM-gen,formula_CaFeSi_sample_9947_relaxed.cif,-0.0008960068,-5.328324431407075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaFeSi_sample_9947_relaxed.cif,0.3479456,CaFeSi_sample_9947,3.3333333333333335,1.8856180831641267
CrystalLLM-gen,formula_CaGaTe2_sample_19919_relaxed.cif,1.0011461,-0.0769699220794608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaGaTe2_sample_19919_relaxed.cif,-1.0989877,CaGaTe2_sample_19919,1.25,0.4330127018922193
CrystalLLM-gen,formula_CaLaCrFeO6_sample_1354_relaxed.cif,0.99861324,-0.8985313684033082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaLaCrFeO6_sample_1354_relaxed.cif,-2.4592934,CaLaCrFeO6_sample_1354,2.5,1.5
CrystalLLM-gen,formula_CaCuP_sample_15353_relaxed.cif,-0.00085482746,-7.246852863599775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_CaCuP_sample_15353_relaxed.cif,-0.5330125,CaCuP_sample_15353,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_BaYFeO2_sample_7714_relaxed.cif,-1.6778708e-05,-1.593549191968251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu0_part1/formula_BaYFeO2_sample_7714_relaxed.cif,-2.2486362,BaYFeO2_sample_7714,2.6,1.3564659966250536
CrystalLLM-gen,formula_PrAlCo2_sample_11151_relaxed.cif,-0.00068072975,-2.527928462065362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAlCo2_sample_11151_relaxed.cif,-0.37005875,PrAlCo2_sample_11151,3.0,0.7071067811865476
CrystalLLM-gen,formula_PrNiSnH_sample_9590_relaxed.cif,-0.00044009462,-2.1372335808059844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrNiSnH_sample_9590_relaxed.cif,-0.36416456,PrNiSnH_sample_9590,2.25,2.165063509461097
CrystalLLM-gen,formula_Pr2Se3_sample_26345_relaxed.cif,0.99818456,-0.6576952075488642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Se3_sample_26345_relaxed.cif,-1.769324,Pr2Se3_sample_26345,2.4,0.4898979485566356
CrystalLLM-gen,formula_NaNdTiO3_sample_5716_relaxed.cif,0.00069292635,-7.920718568448153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNdTiO3_sample_5716_relaxed.cif,-2.9391274,NaNdTiO3_sample_5716,1.6666666666666667,0.74535599249993
CrystalLLM-gen,formula_PrIn3Ni_sample_17481_relaxed.cif,-0.0009857528,-3.872039063923057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrIn3Ni_sample_17481_relaxed.cif,0.3953037,PrIn3Ni_sample_17481,2.2,1.16619037896906
CrystalLLM-gen,formula_PrMgCd_sample_21492_relaxed.cif,-0.0021626875,-0.2802622221493148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrMgCd_sample_21492_relaxed.cif,-0.23254481,PrMgCd_sample_21492,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_Pr2AlFe5_sample_28218_relaxed.cif,-0.00054494664,-0.913932558677798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2AlFe5_sample_28218_relaxed.cif,-0.06015393,Pr2AlFe5_sample_28218,4.625,2.4462982238476156
CrystalLLM-gen,formula_NaNd2Ti2O6_sample_23532_relaxed.cif,1.0005882,-0.6049392930024252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNd2Ti2O6_sample_23532_relaxed.cif,-3.2833204,NaNd2Ti2O6_sample_23532,1.7272727272727273,0.8624393618641034
CrystalLLM-gen,formula_PrCdAg_sample_17258_relaxed.cif,-0.00066676736,-0.7313980754616272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCdAg_sample_17258_relaxed.cif,-0.30016482,PrCdAg_sample_17258,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_PrBC3_sample_11161_relaxed.cif,0.0022041053,-0.3554530795854549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrBC3_sample_11161_relaxed.cif,-0.040101096,PrBC3_sample_11161,1.6,1.2000000000000002
CrystalLLM-gen,formula_Rb2CaCl2_sample_13241_relaxed.cif,0.038158465,-0.5333035637011223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2CaCl2_sample_13241_relaxed.cif,-2.0567653,Rb2CaCl2_sample_13241,2.4,1.4966629547095764
CrystalLLM-gen,formula_NaTiGeO3_sample_5605_relaxed.cif,0.9997685,-2.184194498124234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTiGeO3_sample_5605_relaxed.cif,-2.4347618,NaTiGeO3_sample_5605,2.1666666666666665,0.6871842709362768
CrystalLLM-gen,formula_PrSe_sample_10379_relaxed.cif,-0.0005371049,-1.6150897816933891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSe_sample_10379_relaxed.cif,-3.4278166,PrSe_sample_10379,2.0,0.0
CrystalLLM-gen,formula_NaMn2O_sample_737_relaxed.cif,-0.0018837824,-1.3475060292298373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaMn2O_sample_737_relaxed.cif,-0.735227,NaMn2O_sample_737,1.5,0.5
CrystalLLM-gen,formula_PrTlIn_sample_13196_relaxed.cif,0.00052099675,-0.5080016024942617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrTlIn_sample_13196_relaxed.cif,-0.20691937,PrTlIn_sample_13196,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Pr2Ge2Rh_sample_12585_relaxed.cif,-0.00035329163,-1.001301922794078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Ge2Rh_sample_12585_relaxed.cif,-0.8109604,Pr2Ge2Rh_sample_12585,3.6,1.4966629547095767
CrystalLLM-gen,formula_NaYSe_sample_18127_relaxed.cif,-1.4446676e-05,-2.867917895887355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYSe_sample_18127_relaxed.cif,-0.8529049,NaYSe_sample_18127,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_PrMgTl_sample_7237_relaxed.cif,0.0011255778,-0.3576580011167811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrMgTl_sample_7237_relaxed.cif,-0.22125238,PrMgTl_sample_7237,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_PrSn_sample_14043_relaxed.cif,0.0005378574,-0.4000826807480236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSn_sample_14043_relaxed.cif,-1.9250766,PrSn_sample_14043,5.0,0.0
CrystalLLM-gen,formula_PrY_sample_3693_relaxed.cif,-0.0012428351,-0.4957826190723681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrY_sample_3693_relaxed.cif,0.050681606,PrY_sample_3693,4.0,0.0
CrystalLLM-gen,formula_PrTe_sample_11844_relaxed.cif,0.99698853,-0.0570796607101741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrTe_sample_11844_relaxed.cif,-4.661903,PrTe_sample_11844,1.0,0.0
CrystalLLM-gen,formula_PrCoBr_sample_24921_relaxed.cif,-0.0004088953,-4.558123243306485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCoBr_sample_24921_relaxed.cif,-0.18789278,PrCoBr_sample_24921,2.6666666666666665,2.3570226039551585
CrystalLLM-gen,formula_PrGeRu_sample_1007_relaxed.cif,-0.00030295178,-2.373334468445945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrGeRu_sample_1007_relaxed.cif,-0.54540634,PrGeRu_sample_1007,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_PrCdAu_sample_18362_relaxed.cif,-0.0008359924,-0.8395929564004523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCdAu_sample_18362_relaxed.cif,-0.56109905,PrCdAu_sample_18362,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Pr2CuGe5_sample_26941_relaxed.cif,2.8379261e-05,-4.876776679957343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2CuGe5_sample_26941_relaxed.cif,0.030596077,Pr2CuGe5_sample_26941,3.5,1.6583123951777
CrystalLLM-gen,formula_PrSnPt_sample_5062_relaxed.cif,0.0010668151,-0.5572594150331577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSnPt_sample_5062_relaxed.cif,-1.1381507,PrSnPt_sample_5062,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_PrNiSb2_sample_12862_relaxed.cif,-0.0013253242,-4.14243376089797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrNiSb2_sample_12862_relaxed.cif,-0.086381115,PrNiSb2_sample_12862,3.5,1.6583123951777
CrystalLLM-gen,formula_PrGe_sample_6661_relaxed.cif,0.00033408403,-2.662240952467598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrGe_sample_6661_relaxed.cif,0.26208514,PrGe_sample_6661,6.0,0.0
CrystalLLM-gen,formula_Pr2AlO2_sample_5147_relaxed.cif,0.9996067,-0.4517823261165558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2AlO2_sample_5147_relaxed.cif,-4.7327204,Pr2AlO2_sample_5147,1.6,0.4898979485566356
CrystalLLM-gen,formula_Pr3OsBr5_sample_20849_relaxed.cif,0.9955263,-0.1052851358347707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr3OsBr5_sample_20849_relaxed.cif,-1.831441,Pr3OsBr5_sample_20849,2.5555555555555554,0.49690399499995325
CrystalLLM-gen,formula_PrTlZn_sample_4054_relaxed.cif,0.0004292503,-0.5712209109841424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrTlZn_sample_4054_relaxed.cif,-0.19267222,PrTlZn_sample_4054,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_NaTiO_sample_14993_relaxed.cif,1.0012907,-0.0762416823027649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTiO_sample_14993_relaxed.cif,-3.8193886,NaTiO_sample_14993,1.0,0.0
CrystalLLM-gen,formula_PrB2O3_sample_12788_relaxed.cif,1.0004665,-0.7811525815481483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrB2O3_sample_12788_relaxed.cif,-3.5088398,PrB2O3_sample_12788,1.5,0.7637626158259734
CrystalLLM-gen,formula_Pr(NiSb)2_sample_1518_relaxed.cif,-0.001060158,-3.8081875068649937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr(NiSb)2_sample_1518_relaxed.cif,-0.041763127,Pr(NiSb)2_sample_1518,2.8,0.7483314773547882
CrystalLLM-gen,formula_NaYTiO4_sample_10417_relaxed.cif,1.000048,-0.4033129726155311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYTiO4_sample_10417_relaxed.cif,-3.3094966,NaYTiO4_sample_10417,2.5714285714285716,1.7612611437054218
CrystalLLM-gen,formula_NaSbPbO3_sample_29012_relaxed.cif,0.9966793,-0.3127688873662013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSbPbO3_sample_29012_relaxed.cif,-2.0806732,NaSbPbO3_sample_29012,2.3333333333333335,0.7453559924999298
CrystalLLM-gen,formula_PrBRhC_sample_5125_relaxed.cif,0.00012825057,-10.590027948313194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrBRhC_sample_5125_relaxed.cif,0.19886795,PrBRhC_sample_5125,2.25,1.6393596310755
CrystalLLM-gen,formula_PrNiSn_sample_19009_relaxed.cif,-0.00014068559,-0.321087560314986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrNiSn_sample_19009_relaxed.cif,-0.9039166,PrNiSn_sample_19009,2.0,0.816496580927726
CrystalLLM-gen,formula_Pr2GeRh_sample_223_relaxed.cif,-0.00016505644,-2.401104813525261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2GeRh_sample_223_relaxed.cif,-0.3916893,Pr2GeRh_sample_223,2.5,0.8660254037844386
CrystalLLM-gen,formula_PrSi_sample_5623_relaxed.cif,0.00064364076,-6.488090870137455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSi_sample_5623_relaxed.cif,0.66011286,PrSi_sample_5623,4.0,0.0
CrystalLLM-gen,formula_PrAlSn_sample_24895_relaxed.cif,-0.00010035932,-4.8297885349528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAlSn_sample_24895_relaxed.cif,-0.3848042,PrAlSn_sample_24895,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaTlPO2_sample_21170_relaxed.cif,1.001588,-0.7184927183631467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTlPO2_sample_21170_relaxed.cif,-2.6112437,NaTlPO2_sample_21170,1.4,0.4898979485566356
CrystalLLM-gen,formula_PrAlCo_sample_23567_relaxed.cif,-0.00027738884,-4.905761579465945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAlCo_sample_23567_relaxed.cif,0.5221516,PrAlCo_sample_23567,3.6666666666666665,2.3570226039551585
CrystalLLM-gen,formula_Nd2Ge6Pd_sample_10841_relaxed.cif,0.0005069971,-3.06390032887479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Nd2Ge6Pd_sample_10841_relaxed.cif,-0.28083363,Nd2Ge6Pd_sample_10841,2.888888888888889,1.852592444503674
CrystalLLM-gen,formula_NaSrZrSbO_sample_10392_relaxed.cif,0.0008992776,-0.4711024643776393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSrZrSbO_sample_10392_relaxed.cif,-2.5140169,NaSrZrSbO_sample_10392,1.0,0.0
CrystalLLM-gen,formula_PrCo2Ge3_sample_19045_relaxed.cif,0.00068937987,-1.7796425951439785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCo2Ge3_sample_19045_relaxed.cif,-0.30135897,PrCo2Ge3_sample_19045,3.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_NaSnCl2_sample_11899_relaxed.cif,0.0020769536,-1.0143302401641718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSnCl2_sample_11899_relaxed.cif,-1.4343683,NaSnCl2_sample_11899,1.5,0.8660254037844386
CrystalLLM-gen,formula_Pr4Ni3Ge8_sample_26519_relaxed.cif,-0.00088952854,-0.0581412930613116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr4Ni3Ge8_sample_26519_relaxed.cif,-0.73024476,Pr4Ni3Ge8_sample_26519,5.8,4.721581655900207
CrystalLLM-gen,formula_PrTlAg_sample_745_relaxed.cif,-0.0006241128,-0.5987167721670362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrTlAg_sample_745_relaxed.cif,-0.23199113,PrTlAg_sample_745,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_PrNiGe2_sample_18041_relaxed.cif,4.6513975e-05,-3.4579263808595844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrNiGe2_sample_18041_relaxed.cif,0.15115714,PrNiGe2_sample_18041,2.75,1.479019945774904
CrystalLLM-gen,formula_Pr2B(BrO)2_sample_8531_relaxed.cif,0.9990536,-0.3228274565726273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2B(BrO)2_sample_8531_relaxed.cif,-3.1161544,Pr2B(BrO)2_sample_8531,1.4285714285714286,0.4948716593053935
CrystalLLM-gen,formula_NaSbSe_sample_29910_relaxed.cif,-0.0018937364,-6.00039712668424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSbSe_sample_29910_relaxed.cif,-0.094261736,NaSbSe_sample_29910,6.0,0.0
CrystalLLM-gen,formula_Pr(PRh)2_sample_12802_relaxed.cif,-0.0010873638,-2.535342574508918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr(PRh)2_sample_12802_relaxed.cif,-1.010946,Pr(PRh)2_sample_12802,2.8,0.7483314773547882
CrystalLLM-gen,formula_NaMn3O3_sample_27997_relaxed.cif,-0.0006184988,-0.5246582257490386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaMn3O3_sample_27997_relaxed.cif,-1.7785733,NaMn3O3_sample_27997,2.5714285714285716,0.49487165930539345
CrystalLLM-gen,formula_NdInNi_sample_28825_relaxed.cif,-0.0005135685,-1.6970559279544433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NdInNi_sample_28825_relaxed.cif,-0.2961226,NdInNi_sample_28825,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaPOF_sample_18770_relaxed.cif,0.9953439,-0.1281683467851013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaPOF_sample_18770_relaxed.cif,-3.2421281,NaPOF_sample_18770,1.25,0.4330127018922193
CrystalLLM-gen,formula_NaYbSiS3_sample_6508_relaxed.cif,0.9981438,-0.4575179138256218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYbSiS3_sample_6508_relaxed.cif,-1.4791245,NaYbSiS3_sample_6508,2.0,1.0
CrystalLLM-gen,formula_NaSrZrNbO_sample_8957_relaxed.cif,-0.0009784363,-2.1887784345641634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSrZrNbO_sample_8957_relaxed.cif,-1.5331646,NaSrZrNbO_sample_8957,1.8,1.1661903789690602
CrystalLLM-gen,formula_Pr2UTe6_sample_20937_relaxed.cif,-0.0005078241,-0.0879706200490446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2UTe6_sample_20937_relaxed.cif,-1.4251711,Pr2UTe6_sample_20937,3.0,1.3333333333333333
CrystalLLM-gen,formula_Pr3CoCl5_sample_20289_relaxed.cif,0.99943686,-0.0540120965419689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr3CoCl5_sample_20289_relaxed.cif,-2.15762,Pr3CoCl5_sample_20289,2.2222222222222223,0.41573970964154905
CrystalLLM-gen,formula_PrNiO2_sample_25827_relaxed.cif,0.99985313,-1.131272536527505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrNiO2_sample_25827_relaxed.cif,-2.4368336,PrNiO2_sample_25827,2.0,1.224744871391589
CrystalLLM-gen,formula_Rb2NaH2_sample_29948_relaxed.cif,0.00065393746,-0.0110999280844324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2NaH2_sample_29948_relaxed.cif,0.15249535,Rb2NaH2_sample_29948,1.6,0.4898979485566356
CrystalLLM-gen,formula_NaPr(CuO2)2_sample_25486_relaxed.cif,-0.0017877482,-6.0347979445388304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaPr(CuO2)2_sample_25486_relaxed.cif,-1.2632729,NaPr(CuO2)2_sample_25486,2.25,1.479019945774904
CrystalLLM-gen,formula_NaPrRuO3_sample_822_relaxed.cif,0.0030637383,-3.078724664904826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaPrRuO3_sample_822_relaxed.cif,-2.3487833,NaPrRuO3_sample_822,3.3333333333333335,2.0548046676563256
CrystalLLM-gen,formula_Rb2NaCl2_sample_20807_relaxed.cif,0.0015376657,-0.0148722399074325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2NaCl2_sample_20807_relaxed.cif,-0.58622676,Rb2NaCl2_sample_20807,1.2,0.4
CrystalLLM-gen,formula_PrAl2_sample_660_relaxed.cif,0.00036008283,-0.0627304246890568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAl2_sample_660_relaxed.cif,-0.06423101,PrAl2_sample_660,1.0,0.0
CrystalLLM-gen,formula_NaNi2F3_sample_5962_relaxed.cif,0.99963665,-3.028487114701872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNi2F3_sample_5962_relaxed.cif,-1.8101157,NaNi2F3_sample_5962,2.8333333333333335,1.3437096247164249
CrystalLLM-gen,formula_PrSiGe_sample_4672_relaxed.cif,0.0007337108,-4.089014827309008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSiGe_sample_4672_relaxed.cif,0.040482193,PrSiGe_sample_4672,2.0,1.4142135623730951
CrystalLLM-gen,formula_Rb2AsCl_sample_20383_relaxed.cif,7.468462e-05,-0.3494251235421577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2AsCl_sample_20383_relaxed.cif,-1.0631413,Rb2AsCl_sample_20383,1.25,0.4330127018922193
CrystalLLM-gen,formula_PrCdGe_sample_21108_relaxed.cif,-0.0011246204,-3.341159476913653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCdGe_sample_21108_relaxed.cif,-0.46159047,PrCdGe_sample_21108,4.666666666666667,2.494438257849294
CrystalLLM-gen,formula_Pr2CuGe4_sample_10084_relaxed.cif,-0.0004082173,-3.223068717216986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2CuGe4_sample_10084_relaxed.cif,-0.14849532,Pr2CuGe4_sample_10084,3.142857142857143,0.8329931278350429
CrystalLLM-gen,formula_PrCuSn_sample_8808_relaxed.cif,-0.000121973455,-0.2131751049944662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCuSn_sample_8808_relaxed.cif,-0.28915116,PrCuSn_sample_8808,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_NaPrF2_sample_28648_relaxed.cif,0.00064846873,-0.7320066854453111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaPrF2_sample_28648_relaxed.cif,-3.0235186,NaPrF2_sample_28648,4.0,0.0
CrystalLLM-gen,formula_NaYTiSiO2_sample_8513_relaxed.cif,-0.001358714,-4.984105569870191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYTiSiO2_sample_8513_relaxed.cif,-1.9698899,NaYTiSiO2_sample_8513,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Rb2AsRu_sample_23491_relaxed.cif,-0.0016322546,-1.3436254408295518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2AsRu_sample_23491_relaxed.cif,-0.077913895,Rb2AsRu_sample_23491,2.0,0.0
CrystalLLM-gen,formula_NaSnS2_sample_22444_relaxed.cif,0.0027578548,-0.0636979385533335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSnS2_sample_22444_relaxed.cif,-1.367606,NaSnS2_sample_22444,1.5,0.5
CrystalLLM-gen,formula_PrAl_sample_15776_relaxed.cif,-0.0005252212,-1.2839149475399705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAl_sample_15776_relaxed.cif,0.032936186,PrAl_sample_15776,4.0,0.0
CrystalLLM-gen,formula_NaNiO_sample_18037_relaxed.cif,-0.0020753033,-1.4475888308620006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNiO_sample_18037_relaxed.cif,-0.7529479,NaNiO_sample_18037,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_NaPrVO3_sample_23672_relaxed.cif,0.99726856,-0.4058867406664151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaPrVO3_sample_23672_relaxed.cif,-2.3764963,NaPrVO3_sample_23672,2.3333333333333335,1.49071198499986
CrystalLLM-gen,formula_PrCuNi_sample_25661_relaxed.cif,-0.0010436699,-3.905107691979142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCuNi_sample_25661_relaxed.cif,0.55182755,PrCuNi_sample_25661,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_PrCuSe2_sample_19840_relaxed.cif,1.0005482,-0.0860322241520292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCuSe2_sample_19840_relaxed.cif,-1.3632249,PrCuSe2_sample_19840,3.5,2.692582403567252
CrystalLLM-gen,formula_NaNdIrO3_sample_4417_relaxed.cif,0.003118135,-0.6226805617743865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNdIrO3_sample_4417_relaxed.cif,-2.1438637,NaNdIrO3_sample_4417,2.3333333333333335,1.3743685418725535
CrystalLLM-gen,formula_PrSi2Ir_sample_101_relaxed.cif,0.0005696863,-4.801334298737168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSi2Ir_sample_101_relaxed.cif,-0.45100126,PrSi2Ir_sample_101,2.5,1.118033988749895
CrystalLLM-gen,formula_NaNiH3S2O9_sample_5548_relaxed.cif,0.9989891,-1.3130929279802883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNiH3S2O9_sample_5548_relaxed.cif,-1.1935711,NaNiH3S2O9_sample_5548,1.5,0.8660254037844386
CrystalLLM-gen,formula_PrY(MgNi2)2_sample_9197_relaxed.cif,-0.000547342,-0.1040744255300565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrY(MgNi2)2_sample_9197_relaxed.cif,-0.13338141,PrY(MgNi2)2_sample_9197,2.75,1.0897247358851685
CrystalLLM-gen,formula_Pr2SbPd3_sample_18947_relaxed.cif,-0.00070650503,-1.2906464364994163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2SbPd3_sample_18947_relaxed.cif,-0.9253074,Pr2SbPd3_sample_18947,6.0,4.242640687119285
CrystalLLM-gen,formula_NaYF_sample_11959_relaxed.cif,-0.0009787604,-1.1485209443259885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYF_sample_11959_relaxed.cif,-1.7897524,NaYF_sample_11959,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaSb_sample_26218_relaxed.cif,-0.0035808757,-0.0937156965317384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSb_sample_26218_relaxed.cif,0.35927138,NaSb_sample_26218,1.0,0.0
CrystalLLM-gen,formula_Pr2Al5Cu_sample_27919_relaxed.cif,-0.00021900237,-1.822004363689285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Al5Cu_sample_27919_relaxed.cif,-0.4113941,Pr2Al5Cu_sample_27919,5.875,4.428247395979588
CrystalLLM-gen,formula_PrUTe_sample_29472_relaxed.cif,-0.0011976659,-0.0249248672360106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrUTe_sample_29472_relaxed.cif,-0.8080381,PrUTe_sample_29472,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Rb2GdF_sample_17721_relaxed.cif,-0.000392057,-0.0560242159461582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2GdF_sample_17721_relaxed.cif,-3.25733,Rb2GdF_sample_17721,1.0,0.0
CrystalLLM-gen,formula_Pr2Sn_sample_642_relaxed.cif,0.00040384382,-0.5933727718105174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Sn_sample_642_relaxed.cif,-0.57925206,Pr2Sn_sample_642,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaYF3_sample_18978_relaxed.cif,0.10418294,-0.3759208302610274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYF3_sample_18978_relaxed.cif,-3.7373009,NaYF3_sample_18978,3.2,0.9797958971132712
CrystalLLM-gen,formula_PrAlFe3_sample_877_relaxed.cif,-0.00091183186,-0.851093051594394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAlFe3_sample_877_relaxed.cif,-0.21934867,PrAlFe3_sample_877,4.8,2.7129319932501077
CrystalLLM-gen,formula_Rb2AsBr_sample_23973_relaxed.cif,0.9807522,-0.3250518188616691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2AsBr_sample_23973_relaxed.cif,-0.35306925,Rb2AsBr_sample_23973,1.25,0.4330127018922193
CrystalLLM-gen,formula_PrAl4Cu_sample_4360_relaxed.cif,0.000119205564,-4.560737237935758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAl4Cu_sample_4360_relaxed.cif,0.0011366606,PrAl4Cu_sample_4360,4.0,1.5275252316519468
CrystalLLM-gen,formula_Pr2Co_sample_17766_relaxed.cif,-0.00074775517,-1.6399326777298089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Co_sample_17766_relaxed.cif,0.015280694,Pr2Co_sample_17766,4.0,1.4142135623730951
CrystalLLM-gen,formula_NaTlHg_sample_5837_relaxed.cif,-0.0010445453,-0.3267740370123484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTlHg_sample_5837_relaxed.cif,-0.15544467,NaTlHg_sample_5837,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_PrInNi_sample_22303_relaxed.cif,-0.00046442822,-3.9539708767594246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrInNi_sample_22303_relaxed.cif,0.60826135,PrInNi_sample_22303,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaTmO_sample_21860_relaxed.cif,-0.00023056939,-5.586394908422497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTmO_sample_21860_relaxed.cif,-1.9231291,NaTmO_sample_21860,1.0,0.0
CrystalLLM-gen,formula_Rb2DyF2_sample_20617_relaxed.cif,0.0005613193,-0.0546214342051747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2DyF2_sample_20617_relaxed.cif,-3.2983077,Rb2DyF2_sample_20617,1.6,0.4898979485566356
CrystalLLM-gen,formula_NaVGeO3_sample_4439_relaxed.cif,0.98814845,-1.3224122412441803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaVGeO3_sample_4439_relaxed.cif,-2.4298549,NaVGeO3_sample_4439,1.8333333333333333,0.37267799624996495
CrystalLLM-gen,formula_Pr3Co_sample_12013_relaxed.cif,-0.00022423267,-0.2178527153172865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr3Co_sample_12013_relaxed.cif,-1.23841,Pr3Co_sample_12013,1.5,0.5
CrystalLLM-gen,formula_Pr2Mg_sample_6603_relaxed.cif,-0.00088114664,-3.0201441499480217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Mg_sample_6603_relaxed.cif,0.5836592,Pr2Mg_sample_6603,5.333333333333333,0.9428090415820634
CrystalLLM-gen,formula_PrMg2_sample_17981_relaxed.cif,-0.00040966645,-0.2641587762822349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrMg2_sample_17981_relaxed.cif,-0.071741834,PrMg2_sample_17981,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Pr3BC2Br_sample_15490_relaxed.cif,-0.0006352626,-0.1582109865128922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr3BC2Br_sample_15490_relaxed.cif,-0.77213585,Pr3BC2Br_sample_15490,2.7142857142857144,1.4846149779161806
CrystalLLM-gen,formula_NaNdRuO3_sample_20217_relaxed.cif,0.9986639,-3.4170583344478462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNdRuO3_sample_20217_relaxed.cif,-2.18258,NaNdRuO3_sample_20217,2.0,1.0
CrystalLLM-gen,formula_Pr3(CoSn)2_sample_5841_relaxed.cif,-0.0002667792,-0.906762184749223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr3(CoSn)2_sample_5841_relaxed.cif,-0.32526666,Pr3(CoSn)2_sample_5841,1.1428571428571428,0.34992710611188266
CrystalLLM-gen,formula_PrCCl_sample_28537_relaxed.cif,0.00075130165,-13.525877681861978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCCl_sample_28537_relaxed.cif,-0.53562564,PrCCl_sample_28537,6.0,0.0
CrystalLLM-gen,formula_Pr5Er_sample_14957_relaxed.cif,-0.0007546544,-3.0813308569557543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr5Er_sample_14957_relaxed.cif,0.32448155,Pr5Er_sample_14957,8.0,0.0
CrystalLLM-gen,formula_NaSrGeO3_sample_26649_relaxed.cif,0.99976015,-4.348783735525118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSrGeO3_sample_26649_relaxed.cif,-2.3921673,NaSrGeO3_sample_26649,2.5,1.8027756377319946
CrystalLLM-gen,formula_NaTlSn_sample_15146_relaxed.cif,0.004772097,-0.2505543063238516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTlSn_sample_15146_relaxed.cif,-0.1209023,NaTlSn_sample_15146,2.0,0.816496580927726
CrystalLLM-gen,formula_PrSmS_sample_28931_relaxed.cif,0.00012910739,-7.504072045831564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSmS_sample_28931_relaxed.cif,-0.3499254,PrSmS_sample_28931,6.0,0.0
CrystalLLM-gen,formula_PrGeRh_sample_17153_relaxed.cif,-0.00014109164,-1.0440001581443754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrGeRh_sample_17153_relaxed.cif,-0.70591056,PrGeRh_sample_17153,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_NaYF2_sample_4750_relaxed.cif,0.00036643073,-0.7957438447307783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYF2_sample_4750_relaxed.cif,-3.0169888,NaYF2_sample_4750,3.0,1.0
CrystalLLM-gen,formula_Rb2DyCl_sample_20643_relaxed.cif,-0.0016761087,-0.0228945623782637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2DyCl_sample_20643_relaxed.cif,-1.4852866,Rb2DyCl_sample_20643,1.0,0.0
CrystalLLM-gen,formula_PrCoSn_sample_20302_relaxed.cif,0.002607286,-0.049677890426625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCoSn_sample_20302_relaxed.cif,-3.2757525,PrCoSn_sample_20302,1.0,0.0
CrystalLLM-gen,formula_NaNd2MoO6_sample_12362_relaxed.cif,1.0003146,-3.079814975652249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNd2MoO6_sample_12362_relaxed.cif,-2.912346,NaNd2MoO6_sample_12362,2.6,1.3564659966250536
CrystalLLM-gen,formula_NaYF4_sample_2484_relaxed.cif,1.0000728,-1.9716060792869987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYF4_sample_2484_relaxed.cif,-3.9571667,NaYF4_sample_2484,5.333333333333333,1.885618083164127
CrystalLLM-gen,formula_NaNdTiO4_sample_18990_relaxed.cif,0.9988847,-1.7912927183272886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNdTiO4_sample_18990_relaxed.cif,-3.168682,NaNdTiO4_sample_18990,1.8571428571428572,0.8329931278350429
CrystalLLM-gen,formula_NaSnF2_sample_17444_relaxed.cif,0.0013811775,-1.7273736583864117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSnF2_sample_17444_relaxed.cif,-2.4844632,NaSnF2_sample_17444,2.5,1.5
CrystalLLM-gen,formula_PrNiC_sample_7361_relaxed.cif,-0.0005691275,-1.631451650165193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrNiC_sample_7361_relaxed.cif,-0.15460394,PrNiC_sample_7361,6.0,4.242640687119285
CrystalLLM-gen,formula_PrBPtC_sample_11310_relaxed.cif,0.0016841628,-4.288929943597168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrBPtC_sample_11310_relaxed.cif,0.24685901,PrBPtC_sample_11310,1.25,0.4330127018922193
CrystalLLM-gen,formula_PrCoPb_sample_11508_relaxed.cif,-0.0013189614,-1.5824242908691046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrCoPb_sample_11508_relaxed.cif,0.1465011,PrCoPb_sample_11508,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_PrGa2Ag_sample_25083_relaxed.cif,-0.0007778108,-2.509976105331772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrGa2Ag_sample_25083_relaxed.cif,-0.32946122,PrGa2Ag_sample_25083,4.0,1.224744871391589
CrystalLLM-gen,formula_Rb2LiPb2_sample_1417_relaxed.cif,0.9985858,-0.0715784240082529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Rb2LiPb2_sample_1417_relaxed.cif,-0.17146762,Rb2LiPb2_sample_1417,1.8,0.4000000000000001
CrystalLLM-gen,formula_Pr2Pb_sample_9555_relaxed.cif,-0.001148276,-0.4674832980754173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Pb_sample_9555_relaxed.cif,-0.42442718,Pr2Pb_sample_9555,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaMnGeO3_sample_24467_relaxed.cif,0.99713755,-0.1992692027030423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaMnGeO3_sample_24467_relaxed.cif,-2.4108472,NaMnGeO3_sample_24467,2.0,0.5773502691896257
CrystalLLM-gen,formula_PrIn_sample_806_relaxed.cif,-6.486103e-05,-2.4328382056783955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrIn_sample_806_relaxed.cif,0.67267513,PrIn_sample_806,6.0,0.0
CrystalLLM-gen,formula_Pr2Al5Ag_sample_1462_relaxed.cif,-0.00016828999,-1.5877845811146971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Al5Ag_sample_1462_relaxed.cif,-0.41036922,Pr2Al5Ag_sample_1462,6.0,4.636809247747852
CrystalLLM-gen,formula_NaSmTiO4_sample_23896_relaxed.cif,0.9988297,-0.3676939458374741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaSmTiO4_sample_23896_relaxed.cif,-3.2881114,NaSmTiO4_sample_23896,2.7142857142857144,1.9059520091609048
CrystalLLM-gen,formula_PrNiPb_sample_22436_relaxed.cif,-0.0011583902,-1.2734049704883432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrNiPb_sample_22436_relaxed.cif,0.029646426,PrNiPb_sample_22436,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_PrBO2_sample_14668_relaxed.cif,0.00012832135,-1.811354831925724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrBO2_sample_14668_relaxed.cif,-3.7381454,PrBO2_sample_14668,1.5,0.5
CrystalLLM-gen,formula_PrIn3Co_sample_29046_relaxed.cif,-0.00025035813,-2.56603549761186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrIn3Co_sample_29046_relaxed.cif,-0.32806766,PrIn3Co_sample_29046,2.8,1.16619037896906
CrystalLLM-gen,formula_PrSbO_sample_1268_relaxed.cif,-0.0020872317,-5.984406867511625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSbO_sample_1268_relaxed.cif,-1.3430231,PrSbO_sample_1268,3.3333333333333335,1.8856180831641267
CrystalLLM-gen,formula_PrPbAu2_sample_2894_relaxed.cif,0.00043205544,-0.2925040433677452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrPbAu2_sample_2894_relaxed.cif,-0.5697441,PrPbAu2_sample_2894,9.0,1.0
CrystalLLM-gen,formula_Pr2NiGe6_sample_19677_relaxed.cif,0.00030231103,-3.444384318703257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2NiGe6_sample_19677_relaxed.cif,-0.040635675,Pr2NiGe6_sample_19677,2.7777777777777777,1.8724777273725242
CrystalLLM-gen,formula_NaTlH2CO4_sample_810_relaxed.cif,0.99912894,-1.2146912839201942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTlH2CO4_sample_810_relaxed.cif,-1.4240321,NaTlH2CO4_sample_810,1.4444444444444444,0.8314794192830981
CrystalLLM-gen,formula_NaTiCl2_sample_12110_relaxed.cif,0.0062008426,-0.0097661603002697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTiCl2_sample_12110_relaxed.cif,-1.7316545,NaTiCl2_sample_12110,2.0,1.7320508075688772
CrystalLLM-gen,formula_PrInNi2_sample_28384_relaxed.cif,-0.0006502867,-1.9075383816485847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrInNi2_sample_28384_relaxed.cif,-0.28399593,PrInNi2_sample_28384,5.75,1.299038105676658
CrystalLLM-gen,formula_NaY(MoO)2_sample_21053_relaxed.cif,-0.0006931834,-0.1278203626315003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaY(MoO)2_sample_21053_relaxed.cif,-1.6258497,NaY(MoO)2_sample_21053,3.3333333333333335,2.0548046676563256
CrystalLLM-gen,formula_PrAlCo3_sample_29778_relaxed.cif,-0.0011462867,-0.184554419185485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAlCo3_sample_29778_relaxed.cif,-2.6689057,PrAlCo3_sample_29778,2.0,0.0
CrystalLLM-gen,formula_PrSbPd_sample_20154_relaxed.cif,-0.0013860501,-1.2538396162682417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrSbPd_sample_20154_relaxed.cif,-1.030935,PrSbPd_sample_20154,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_PrTlO_sample_5717_relaxed.cif,-0.0012649186,-4.264807142901308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrTlO_sample_5717_relaxed.cif,-1.3909016,PrTlO_sample_5717,1.0,0.0
CrystalLLM-gen,formula_PrBO3_sample_15602_relaxed.cif,1.0014194,-0.7397779796454467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrBO3_sample_15602_relaxed.cif,-2.4826047,PrBO3_sample_15602,1.5,0.6708203932499369
CrystalLLM-gen,formula_NaV2O2_sample_24140_relaxed.cif,0.99762905,-0.1653245833710335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaV2O2_sample_24140_relaxed.cif,-2.4806054,NaV2O2_sample_24140,1.6,0.4898979485566356
CrystalLLM-gen,formula_PrAlSi_sample_6124_relaxed.cif,6.697327e-05,-4.090899144318913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAlSi_sample_6124_relaxed.cif,0.26260218,PrAlSi_sample_6124,2.0,1.4142135623730951
CrystalLLM-gen,formula_NaNiHO2_sample_18423_relaxed.cif,0.99673903,-0.1401665634836695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNiHO2_sample_18423_relaxed.cif,-1.253936,NaNiHO2_sample_18423,2.2,0.9797958971132712
CrystalLLM-gen,formula_PrAl2Cr_sample_4266_relaxed.cif,0.0007006265,-0.7175210607233468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAl2Cr_sample_4266_relaxed.cif,0.027485982,PrAl2Cr_sample_4266,4.0,1.224744871391589
CrystalLLM-gen,formula_NaYMoO2_sample_8326_relaxed.cif,0.0006900914,-0.7538723391400037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaYMoO2_sample_8326_relaxed.cif,-2.119276,NaYMoO2_sample_8326,2.4,0.8
CrystalLLM-gen,formula_NaV(MoO3)2_sample_5405_relaxed.cif,0.9984133,-0.3004595816244491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaV(MoO3)2_sample_5405_relaxed.cif,-1.9459146,NaV(MoO3)2_sample_5405,1.8,0.7483314773547883
CrystalLLM-gen,formula_Pr2TlS_sample_11829_relaxed.cif,4.2315573e-05,-0.0634308954013212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2TlS_sample_11829_relaxed.cif,-3.4942508,Pr2TlS_sample_11829,1.25,0.4330127018922193
CrystalLLM-gen,formula_Pr2Bi_sample_13450_relaxed.cif,-0.0012664907,-0.2958912460416513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr2Bi_sample_13450_relaxed.cif,-0.67755604,Pr2Bi_sample_13450,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaVO_sample_6186_relaxed.cif,0.9995588,-0.0082554829378163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaVO_sample_6186_relaxed.cif,-0.2816478,NaVO_sample_6186,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_NbAlGa_sample_17207_relaxed.cif,0.0010926351,-2.444194801614237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NbAlGa_sample_17207_relaxed.cif,-0.1735746,NbAlGa_sample_17207,7.333333333333333,0.9428090415820634
CrystalLLM-gen,formula_NaMnO_sample_13659_relaxed.cif,-0.0030013397,-1.191621986430863e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaMnO_sample_13659_relaxed.cif,-1.0802865,NaMnO_sample_13659,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_PrNdZn_sample_18124_relaxed.cif,-0.0011230484,-0.2220782699546915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrNdZn_sample_18124_relaxed.cif,-0.24272275,PrNdZn_sample_18124,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_NaTlPb_sample_4280_relaxed.cif,0.0033065006,-0.1508331892637089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaTlPb_sample_4280_relaxed.cif,-0.067266636,NaTlPb_sample_4280,2.0,0.816496580927726
CrystalLLM-gen,formula_PrTlHg_sample_29457_relaxed.cif,-1.2762845e-05,-0.1449923354869731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrTlHg_sample_29457_relaxed.cif,-0.2372128,PrTlHg_sample_29457,2.0,0.0
CrystalLLM-gen,formula_NaNdSe_sample_4166_relaxed.cif,-0.00096385926,-6.070280004419431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaNdSe_sample_4166_relaxed.cif,0.0897807,NaNdSe_sample_4166,6.0,0.0
CrystalLLM-gen,formula_PrAgHg_sample_3481_relaxed.cif,3.889203e-06,-0.4850932484160141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_PrAgHg_sample_3481_relaxed.cif,-0.35717762,PrAgHg_sample_3481,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_Pr3Ir_sample_5944_relaxed.cif,-0.00021697953,-0.2796262521991122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr3Ir_sample_5944_relaxed.cif,-0.4260474,Pr3Ir_sample_5944,3.25,1.6393596310755
CrystalLLM-gen,formula_NaVO2_sample_14103_relaxed.cif,0.99864554,-0.3211147655813716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_NaVO2_sample_14103_relaxed.cif,-2.0664203,NaVO2_sample_14103,2.0,1.224744871391589
CrystalLLM-gen,formula_Pr(AlGe)2_sample_17650_relaxed.cif,0.0006928891,-1.2147981515791098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part0/formula_Pr(AlGe)2_sample_17650_relaxed.cif,-0.5299651,Pr(AlGe)2_sample_17650,4.4,2.8000000000000003
CrystalLLM-gen,formula_SrMn2O3_sample_1696_relaxed.cif,-0.0010497198,-0.3117666133759107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMn2O3_sample_1696_relaxed.cif,-1.8193369,SrMn2O3_sample_1696,2.0,1.0
CrystalLLM-gen,formula_YbZnPd_sample_5485_relaxed.cif,0.0013287961,-0.3704408777010385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YbZnPd_sample_5485_relaxed.cif,-0.7309612,YbZnPd_sample_5485,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_SrCuS_sample_1245_relaxed.cif,-0.0013087951,-2.4433783808310605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuS_sample_1245_relaxed.cif,-0.84922934,SrCuS_sample_1245,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_YIrPd_sample_15071_relaxed.cif,0.0006493442,-1.685943210524293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YIrPd_sample_15071_relaxed.cif,-1.0601428,YIrPd_sample_15071,2.0,0.816496580927726
CrystalLLM-gen,formula_SrLaAlO3_sample_945_relaxed.cif,-0.0014983527,-7.85222562476219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaAlO3_sample_945_relaxed.cif,-3.1385875,SrLaAlO3_sample_945,1.6666666666666667,0.74535599249993
CrystalLLM-gen,formula_SrNdMoO3_sample_17596_relaxed.cif,0.0013756342,-0.824453890849921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNdMoO3_sample_17596_relaxed.cif,-2.4752007,SrNdMoO3_sample_17596,3.0,1.4142135623730951
CrystalLLM-gen,formula_SrTiN_sample_1622_relaxed.cif,0.0019359365,-3.337473696611485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrTiN_sample_1622_relaxed.cif,-1.3915715,SrTiN_sample_1622,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_TbBRh_sample_28826_relaxed.cif,-0.00085363165,-1.638104188125559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_TbBRh_sample_28826_relaxed.cif,-0.74093306,TbBRh_sample_28826,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_SrLa2Eu(SbO3)2_sample_24715_relaxed.cif,-0.0009650402,-0.1446317209607119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLa2Eu(SbO3)2_sample_24715_relaxed.cif,-2.8276396,SrLa2Eu(SbO3)2_sample_24715,2.25,1.3616778865306827
CrystalLLM-gen,formula_SrLaCuO3_sample_2063_relaxed.cif,-0.0011425279,-2.765540313683528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaCuO3_sample_2063_relaxed.cif,-2.0541136,SrLaCuO3_sample_2063,1.6666666666666667,1.1055415967851332
CrystalLLM-gen,formula_SrCuWO2_sample_10618_relaxed.cif,0.9967638,-0.3419649338644094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuWO2_sample_10618_relaxed.cif,-1.6486045,SrCuWO2_sample_10618,1.8,0.7483314773547883
CrystalLLM-gen,formula_YGe_sample_20032_relaxed.cif,-0.0014949143,-3.568782041847179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YGe_sample_20032_relaxed.cif,0.52930295,YGe_sample_20032,5.0,0.0
CrystalLLM-gen,formula_SrLa2Fe2O5_sample_25959_relaxed.cif,-0.0008062944,-3.952694505102335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLa2Fe2O5_sample_25959_relaxed.cif,-2.3453057,SrLa2Fe2O5_sample_25959,1.7,0.6403124237432849
CrystalLLM-gen,formula_SrFeBiO_sample_14722_relaxed.cif,0.00011039525,-0.6740010686021755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrFeBiO_sample_14722_relaxed.cif,-1.1996552,SrFeBiO_sample_14722,1.5,0.5
CrystalLLM-gen,formula_SrGa2Pd_sample_5102_relaxed.cif,-0.001435265,-0.918254598652332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrGa2Pd_sample_5102_relaxed.cif,-0.61938155,SrGa2Pd_sample_5102,3.0,1.0
CrystalLLM-gen,formula_SrGaGe_sample_6694_relaxed.cif,-1.2200326e-05,-1.3477591197690768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrGaGe_sample_6694_relaxed.cif,-0.5369953,SrGaGe_sample_6694,6.0,4.242640687119285
CrystalLLM-gen,formula_SrLi2FeN2_sample_18576_relaxed.cif,-0.0028147623,-0.4608246897981709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLi2FeN2_sample_18576_relaxed.cif,-0.5749642,SrLi2FeN2_sample_18576,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_TbBC_sample_12400_relaxed.cif,0.00083324313,-0.627768142746749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_TbBC_sample_12400_relaxed.cif,-0.52549165,TbBC_sample_12400,3.3333333333333335,3.2998316455372216
CrystalLLM-gen,formula_SrNdMnO3_sample_10966_relaxed.cif,2.227351e-05,-2.942510843266561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNdMnO3_sample_10966_relaxed.cif,-2.5344198,SrNdMnO3_sample_10966,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrLa3Cu2O5_sample_27070_relaxed.cif,0.99895525,-0.5416489986862638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLa3Cu2O5_sample_27070_relaxed.cif,-2.6262639,SrLa3Cu2O5_sample_27070,2.3636363636363638,1.2984415324623362
CrystalLLM-gen,formula_Y2Mg_sample_24343_relaxed.cif,-0.0017820373,-3.0160412118157867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_Y2Mg_sample_24343_relaxed.cif,0.59271455,Y2Mg_sample_24343,6.666666666666667,0.9428090415820634
CrystalLLM-gen,formula_SrLiVO2_sample_4617_relaxed.cif,-0.0012521781,-0.0844581407801346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiVO2_sample_4617_relaxed.cif,-2.4995692,SrLiVO2_sample_4617,2.0,0.0
CrystalLLM-gen,formula_YAl_sample_5757_relaxed.cif,-0.00043537095,-4.160124996468272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YAl_sample_5757_relaxed.cif,0.78832984,YAl_sample_5757,6.0,0.0
CrystalLLM-gen,formula_SrGaH_sample_23013_relaxed.cif,-0.00086635724,-20.986347482083925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrGaH_sample_23013_relaxed.cif,-0.31442195,SrGaH_sample_23013,3.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_SrCuRuO2_sample_54_relaxed.cif,1.0005965,-0.983480324501518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuRuO2_sample_54_relaxed.cif,-1.520054,SrCuRuO2_sample_54,2.0,1.0954451150103321
CrystalLLM-gen,formula_SrMnCuSO2_sample_5915_relaxed.cif,-0.0016804263,-1.8682703450808489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMnCuSO2_sample_5915_relaxed.cif,-1.2102625,SrMnCuSO2_sample_5915,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_SrTiMoO_sample_20561_relaxed.cif,-0.00034363568,-2.253905226076955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrTiMoO_sample_20561_relaxed.cif,-1.7818768,SrTiMoO_sample_20561,1.5,0.5
CrystalLLM-gen,formula_SrEuTiSnO_sample_27428_relaxed.cif,0.0014702603,-0.4244066336526778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuTiSnO_sample_27428_relaxed.cif,-2.995188,SrEuTiSnO_sample_27428,1.0,0.0
CrystalLLM-gen,formula_SrLaCrFeO_sample_17646_relaxed.cif,0.0006984547,-0.137566789806229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaCrFeO_sample_17646_relaxed.cif,-2.086863,SrLaCrFeO_sample_17646,1.2,0.4
CrystalLLM-gen,formula_SrMnSb2_sample_14470_relaxed.cif,-0.00015518814,-3.3394625437213192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMnSb2_sample_14470_relaxed.cif,-0.46593806,SrMnSb2_sample_14470,4.0,2.449489742783178
CrystalLLM-gen,formula_YCuSb_sample_27738_relaxed.cif,0.047905575,-0.0704179296479827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YCuSb_sample_27738_relaxed.cif,-1.3596829,YCuSb_sample_27738,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrLiReN2_sample_17490_relaxed.cif,-0.0016433671,-1.930524836720576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiReN2_sample_17490_relaxed.cif,-0.79641664,SrLiReN2_sample_17490,2.0,0.6324555320336759
CrystalLLM-gen,formula_SrLaTiFeO_sample_19459_relaxed.cif,0.00021728128,-0.3402101820014749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaTiFeO_sample_19459_relaxed.cif,-3.0683427,SrLaTiFeO_sample_19459,1.0,0.0
CrystalLLM-gen,formula_SrFeCuO3_sample_18948_relaxed.cif,-0.00042763352,-8.723761146374235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrFeCuO3_sample_18948_relaxed.cif,-1.5439801,SrFeCuO3_sample_18948,3.3333333333333335,1.4907119849998598
CrystalLLM-gen,formula_SrEuVWO_sample_23998_relaxed.cif,-9.540468e-06,-0.9545147522348526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuVWO_sample_23998_relaxed.cif,-1.0540136,SrEuVWO_sample_23998,1.2,0.4000000000000001
CrystalLLM-gen,formula_YCo4_sample_20051_relaxed.cif,-0.0015042536,-0.1003917786046972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YCo4_sample_20051_relaxed.cif,0.16576725,YCo4_sample_20051,5.4,1.9595917942265424
CrystalLLM-gen,formula_Y2CCl4_sample_23044_relaxed.cif,1.0015275,-6.325544551763046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_Y2CCl4_sample_23044_relaxed.cif,-2.045145,Y2CCl4_sample_23044,1.2857142857142858,0.45175395145262565
CrystalLLM-gen,formula_SrNdCu2PbO3_sample_18848_relaxed.cif,0.00062590465,-5.440702784862195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNdCu2PbO3_sample_18848_relaxed.cif,-1.7322773,SrNdCu2PbO3_sample_18848,1.875,1.2686114456365274
CrystalLLM-gen,formula_YNiC_sample_16157_relaxed.cif,-0.00097216666,-0.8872536540900072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YNiC_sample_16157_relaxed.cif,-0.9602208,YNiC_sample_16157,2.0,0.0
CrystalLLM-gen,formula_SrVO_sample_1951_relaxed.cif,0.002141662,-0.3764947127215576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrVO_sample_1951_relaxed.cif,-3.6017396,SrVO_sample_1951,1.0,0.0
CrystalLLM-gen,formula_SrLaFeCoO6_sample_25000_relaxed.cif,0.9986726,-0.4785366931519074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaFeCoO6_sample_25000_relaxed.cif,-2.3339992,SrLaFeCoO6_sample_25000,2.6,1.6852299546352716
CrystalLLM-gen,formula_SrLaCrFeO6_sample_13462_relaxed.cif,0.99815524,-0.5646088941984932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaCrFeO6_sample_13462_relaxed.cif,-2.5788276,SrLaCrFeO6_sample_13462,2.7,1.7916472867168918
CrystalLLM-gen,formula_SrTaAlO_sample_26240_relaxed.cif,0.0014319196,-1.38830394240056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrTaAlO_sample_26240_relaxed.cif,-2.8523028,SrTaAlO_sample_26240,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrInAs_sample_15647_relaxed.cif,-0.002990272,-3.2894142708474368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrInAs_sample_15647_relaxed.cif,-0.38375014,SrInAs_sample_15647,5.0,2.8284271247461903
CrystalLLM-gen,formula_YHoIr_sample_23239_relaxed.cif,-0.000587143,-1.7404423893135346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YHoIr_sample_23239_relaxed.cif,-1.8196427,YHoIr_sample_23239,2.0,0.816496580927726
CrystalLLM-gen,formula_YAgSn_sample_19564_relaxed.cif,0.0015569218,-1.4944422861024635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YAgSn_sample_19564_relaxed.cif,-0.3961587,YAgSn_sample_19564,3.6666666666666665,2.0548046676563256
CrystalLLM-gen,formula_SrNd2(BiO3)2_sample_17224_relaxed.cif,0.99918437,-0.1114537048295645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNd2(BiO3)2_sample_17224_relaxed.cif,-2.5438313,SrNd2(BiO3)2_sample_17224,3.1818181818181817,1.192261549873091
CrystalLLM-gen,formula_SrIn2_sample_19237_relaxed.cif,-0.0020701438,-0.9071998384789082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrIn2_sample_19237_relaxed.cif,-0.29966033,SrIn2_sample_19237,2.0,0.0
CrystalLLM-gen,formula_SrHg_sample_19821_relaxed.cif,-0.0030077249,3.0242208542378715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrHg_sample_19821_relaxed.cif,-0.5200864,SrHg_sample_19821,6.0,0.0
CrystalLLM-gen,formula_SrLaI2_sample_12099_relaxed.cif,0.9976654,-0.0995450048267821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaI2_sample_12099_relaxed.cif,-1.5693326,SrLaI2_sample_12099,1.5,0.5
CrystalLLM-gen,formula_SrLiAs_sample_24211_relaxed.cif,0.99669254,-1.4898293243517384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiAs_sample_24211_relaxed.cif,-0.9835075,SrLiAs_sample_24211,6.0,4.242640687119285
CrystalLLM-gen,formula_SrLaCoO3_sample_1699_relaxed.cif,0.0026047342,-0.912098618705006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaCoO3_sample_1699_relaxed.cif,-2.9134223,SrLaCoO3_sample_1699,2.1666666666666665,0.8975274678557507
CrystalLLM-gen,formula_SrHfNbO_sample_23470_relaxed.cif,-0.0006077923,-2.31029602204962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrHfNbO_sample_23470_relaxed.cif,-1.9561014,SrHfNbO_sample_23470,1.5,0.5
CrystalLLM-gen,formula_SrLiSb2_sample_8398_relaxed.cif,0.99787176,-2.01941898091199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiSb2_sample_8398_relaxed.cif,-0.8553183,SrLiSb2_sample_8398,2.25,1.0897247358851685
CrystalLLM-gen,formula_SrTlO_sample_6949_relaxed.cif,-0.0015822724,-0.0463849311507614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrTlO_sample_6949_relaxed.cif,-1.3137498,SrTlO_sample_6949,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrPrS_sample_3753_relaxed.cif,-0.00026694313,-0.0879195328107094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrPrS_sample_3753_relaxed.cif,-3.8717327,SrPrS_sample_3753,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrLaI3_sample_3809_relaxed.cif,0.0009157434,-0.567996454984854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaI3_sample_3809_relaxed.cif,-1.6120273,SrLaI3_sample_3809,1.2,0.4000000000000001
CrystalLLM-gen,formula_SrLiPHO_sample_20359_relaxed.cif,0.9981315,-5.486732210199484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiPHO_sample_20359_relaxed.cif,-1.5732912,SrLiPHO_sample_20359,3.4,3.0066592756745814
CrystalLLM-gen,formula_SrCuO_sample_24396_relaxed.cif,0.99825597,-1.1257037353639432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuO_sample_24396_relaxed.cif,-2.3172903,SrCuO_sample_24396,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrGaN_sample_18311_relaxed.cif,1.0009825,-2.085470634864856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrGaN_sample_18311_relaxed.cif,-0.37846643,SrGaN_sample_18311,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrEuNbFeO_sample_11504_relaxed.cif,-0.00035556406,-1.007073654732806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuNbFeO_sample_11504_relaxed.cif,-1.4022877,SrEuNbFeO_sample_11504,1.4,0.4898979485566356
CrystalLLM-gen,formula_Y2AlFe2_sample_19517_relaxed.cif,-0.0009215735,-5.007014594738663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_Y2AlFe2_sample_19517_relaxed.cif,-0.24097475,Y2AlFe2_sample_19517,3.6,1.9595917942265426
CrystalLLM-gen,formula_YSi_sample_12250_relaxed.cif,-0.00077725574,-6.371460202712193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YSi_sample_12250_relaxed.cif,0.90206933,YSi_sample_12250,5.0,0.0
CrystalLLM-gen,formula_YSi3Ni_sample_10186_relaxed.cif,-0.0007596612,-5.223172879486513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YSi3Ni_sample_10186_relaxed.cif,0.03108576,YSi3Ni_sample_10186,3.6,2.0591260281974
CrystalLLM-gen,formula_SrVMoO_sample_230_relaxed.cif,-0.0016937368,-2.522311151760063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrVMoO_sample_230_relaxed.cif,-1.5932419,SrVMoO_sample_230,1.0,0.0
CrystalLLM-gen,formula_SrMnMoO3_sample_13406_relaxed.cif,0.7794763,-0.2254486468868728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMnMoO3_sample_13406_relaxed.cif,-1.9417121,SrMnMoO3_sample_13406,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_SrYMnO3_sample_8801_relaxed.cif,4.2896718e-05,-3.328597046672308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrYMnO3_sample_8801_relaxed.cif,-2.657665,SrYMnO3_sample_8801,1.5,0.5
CrystalLLM-gen,formula_SrLiMoO_sample_11691_relaxed.cif,-0.0012236387,-0.7789948869708447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiMoO_sample_11691_relaxed.cif,-1.198852,SrLiMoO_sample_11691,1.0,0.0
CrystalLLM-gen,formula_SrLaScO3_sample_4774_relaxed.cif,1.0065243,-1.5801262558756122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaScO3_sample_4774_relaxed.cif,-3.6184523,SrLaScO3_sample_4774,2.3333333333333335,0.7453559924999299
CrystalLLM-gen,formula_SrV(MoO2)2_sample_22109_relaxed.cif,0.9987266,-0.4554038343310258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrV(MoO2)2_sample_22109_relaxed.cif,-1.875635,SrV(MoO2)2_sample_22109,2.25,0.4330127018922193
CrystalLLM-gen,formula_SrLiZnP2_sample_5497_relaxed.cif,0.9976522,-0.0904811041160119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiZnP2_sample_5497_relaxed.cif,-0.838717,SrLiZnP2_sample_5497,4.4,0.7999999999999999
CrystalLLM-gen,formula_SrMnO2_sample_21857_relaxed.cif,-2.2053719e-05,-2.635213747238954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMnO2_sample_21857_relaxed.cif,-1.9775693,SrMnO2_sample_21857,1.75,0.82915619758885
CrystalLLM-gen,formula_SrSmEuWO_sample_23870_relaxed.cif,-0.00020416826,-1.0937851603575492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrSmEuWO_sample_23870_relaxed.cif,-2.0433483,SrSmEuWO_sample_23870,1.8,1.1661903789690602
CrystalLLM-gen,formula_TbFeB_sample_25660_relaxed.cif,-0.0007920265,-8.795436622568802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_TbFeB_sample_25660_relaxed.cif,0.283111,TbFeB_sample_25660,3.0,1.4142135623730951
CrystalLLM-gen,formula_SrMnMoO2_sample_24696_relaxed.cif,0.00067276135,-0.2176214781934565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMnMoO2_sample_24696_relaxed.cif,-1.5747302,SrMnMoO2_sample_24696,2.4,1.8547236990991407
CrystalLLM-gen,formula_SrInN_sample_10653_relaxed.cif,0.0033177733,-0.9721450713757488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrInN_sample_10653_relaxed.cif,-0.23567028,SrInN_sample_10653,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrPrNiO2_sample_18554_relaxed.cif,-0.00013840199,-3.683128347271587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrPrNiO2_sample_18554_relaxed.cif,-2.0207705,SrPrNiO2_sample_18554,2.0,1.2649110640673518
CrystalLLM-gen,formula_SrLiGe2_sample_27010_relaxed.cif,-0.0005124584,-0.3248401173327686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiGe2_sample_27010_relaxed.cif,-0.3472839,SrLiGe2_sample_27010,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrLaSbO3_sample_238_relaxed.cif,0.96301186,-1.0345871556170283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaSbO3_sample_238_relaxed.cif,-2.5953145,SrLaSbO3_sample_238,2.0,0.816496580927726
CrystalLLM-gen,formula_SrLaCu2PbO3_sample_13835_relaxed.cif,-0.00058446825,-5.475553789780413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaCu2PbO3_sample_13835_relaxed.cif,-1.7466214,SrLaCu2PbO3_sample_13835,1.5,0.5
CrystalLLM-gen,formula_SrEuIn2(BiO3)2_sample_27825_relaxed.cif,0.00015963241,-0.0915912468356069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuIn2(BiO3)2_sample_27825_relaxed.cif,-1.9841653,SrEuIn2(BiO3)2_sample_27825,3.5,0.7637626158259734
CrystalLLM-gen,formula_SrEuCu2PbO3_sample_28530_relaxed.cif,-0.0012770183,-5.074964479178524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuCu2PbO3_sample_28530_relaxed.cif,-1.7249037,SrEuCu2PbO3_sample_28530,1.875,1.2686114456365274
CrystalLLM-gen,formula_SrEuTaInO_sample_11163_relaxed.cif,0.00029823184,-0.4426036640252792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuTaInO_sample_11163_relaxed.cif,-2.7136354,SrEuTaInO_sample_11163,1.0,0.0
CrystalLLM-gen,formula_SrFe(SnO2)2_sample_11555_relaxed.cif,0.5135937,-0.7738233587869041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrFe(SnO2)2_sample_11555_relaxed.cif,-1.4406353,SrFe(SnO2)2_sample_11555,2.125,1.165922381636102
CrystalLLM-gen,formula_SrInCuO3_sample_17952_relaxed.cif,-0.0005094558,-8.920747737190846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrInCuO3_sample_17952_relaxed.cif,-1.6436267,SrInCuO3_sample_17952,3.3333333333333335,1.4907119849998598
CrystalLLM-gen,formula_SrEuCrSbO_sample_6849_relaxed.cif,0.0016612373,-0.8384036409867266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuCrSbO_sample_6849_relaxed.cif,-1.4405658,SrEuCrSbO_sample_6849,1.4,0.4898979485566356
CrystalLLM-gen,formula_Y2FeSi4_sample_11101_relaxed.cif,8.824468e-05,-6.835852587394781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_Y2FeSi4_sample_11101_relaxed.cif,0.4197286,Y2FeSi4_sample_11101,3.142857142857143,1.124858267715973
CrystalLLM-gen,formula_Y3Co3Bi_sample_18321_relaxed.cif,-0.00073679537,-0.0535964739951647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_Y3Co3Bi_sample_18321_relaxed.cif,-0.2924649,Y3Co3Bi_sample_18321,3.142857142857143,0.8329931278350429
CrystalLLM-gen,formula_YHoRh_sample_29421_relaxed.cif,-0.00091025233,-1.9677404994104355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YHoRh_sample_29421_relaxed.cif,-2.5447824,YHoRh_sample_29421,2.0,0.816496580927726
CrystalLLM-gen,formula_SrLaCuBO3_sample_8936_relaxed.cif,0.0017636344,-0.2654525549136929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaCuBO3_sample_8936_relaxed.cif,-2.5249274,SrLaCuBO3_sample_8936,1.7142857142857142,0.6998542122237652
CrystalLLM-gen,formula_SrSnO_sample_384_relaxed.cif,0.0009346828,-3.377039011493999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrSnO_sample_384_relaxed.cif,-1.9592942,SrSnO_sample_384,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_Y2Sb_sample_9876_relaxed.cif,-0.0011523813,-0.7182502649640863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_Y2Sb_sample_9876_relaxed.cif,-1.2653335,Y2Sb_sample_9876,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_YCo2Si3_sample_22977_relaxed.cif,0.0010547452,-0.7184738641879359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YCo2Si3_sample_22977_relaxed.cif,-0.60101664,YCo2Si3_sample_22977,2.5,1.118033988749895
CrystalLLM-gen,formula_Tb2CoI2_sample_14002_relaxed.cif,0.001877509,-1.0450726967120878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_Tb2CoI2_sample_14002_relaxed.cif,-1.5844795,Tb2CoI2_sample_14002,1.8,0.7483314773547883
CrystalLLM-gen,formula_SrNdSbO3_sample_1373_relaxed.cif,0.99976254,-1.2912218246880751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNdSbO3_sample_1373_relaxed.cif,-2.6549995,SrNdSbO3_sample_1373,2.3333333333333335,1.3743685418725535
CrystalLLM-gen,formula_YbNiAs2_sample_14420_relaxed.cif,-0.00033850968,-1.298435641210773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YbNiAs2_sample_14420_relaxed.cif,-0.8084643,YbNiAs2_sample_14420,4.25,2.8613807855648994
CrystalLLM-gen,formula_SrLaFeO_sample_1942_relaxed.cif,0.000840798,-0.1432085877139511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaFeO_sample_1942_relaxed.cif,-4.47628,SrLaFeO_sample_1942,1.5,0.8660254037844386
CrystalLLM-gen,formula_SrNbAlO_sample_6487_relaxed.cif,0.0003393516,-4.650766806401169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNbAlO_sample_6487_relaxed.cif,-2.1309266,SrNbAlO_sample_6487,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrLiReO_sample_18492_relaxed.cif,0.00069703907,-1.980207414588543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiReO_sample_18492_relaxed.cif,-2.018243,SrLiReO_sample_18492,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrZrMnO_sample_15347_relaxed.cif,-0.00012472272,-0.2913572812867232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrZrMnO_sample_15347_relaxed.cif,-2.904222,SrZrMnO_sample_15347,1.0,0.0
CrystalLLM-gen,formula_SrIn_sample_18024_relaxed.cif,-0.0009371862,-0.4336476804766715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrIn_sample_18024_relaxed.cif,-0.20055549,SrIn_sample_18024,2.0,0.0
CrystalLLM-gen,formula_SrEuZrNbO_sample_3960_relaxed.cif,-0.00033921376,-2.0984339786725417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuZrNbO_sample_3960_relaxed.cif,-1.5223411,SrEuZrNbO_sample_3960,1.4,0.4898979485566356
CrystalLLM-gen,formula_SrSmS_sample_12152_relaxed.cif,-0.00021912158,-0.040909348280584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrSmS_sample_12152_relaxed.cif,-4.0040026,SrSmS_sample_12152,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrLaCuSnO3_sample_9700_relaxed.cif,-0.0011374727,-4.854334542947194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaCuSnO3_sample_9700_relaxed.cif,-2.1098871,SrLaCuSnO3_sample_9700,2.2857142857142856,0.880630571852711
CrystalLLM-gen,formula_SrPrPdO2_sample_5628_relaxed.cif,0.9995161,-5.544568968517927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrPrPdO2_sample_5628_relaxed.cif,-2.2776537,SrPrPdO2_sample_5628,3.2,0.9797958971132712
CrystalLLM-gen,formula_SrFeH_sample_5441_relaxed.cif,-0.0014750361,-0.0432607778696903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrFeH_sample_5441_relaxed.cif,-2.7994938,SrFeH_sample_5441,1.0,0.0
CrystalLLM-gen,formula_YAlGe_sample_25829_relaxed.cif,0.00028909743,-2.977440220446942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YAlGe_sample_25829_relaxed.cif,-0.15892164,YAlGe_sample_25829,4.666666666666667,1.247219128924647
CrystalLLM-gen,formula_SrYTi2O4_sample_6980_relaxed.cif,-0.0006851405,-1.5270411527078027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrYTi2O4_sample_6980_relaxed.cif,-2.6826177,SrYTi2O4_sample_6980,3.5,2.23606797749979
CrystalLLM-gen,formula_SrEu2_sample_8108_relaxed.cif,-0.0011627302,-0.0871968997192047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEu2_sample_8108_relaxed.cif,-1.5731856,SrEu2_sample_8108,2.6666666666666665,0.4714045207910317
CrystalLLM-gen,formula_SrEuNbCrO_sample_1333_relaxed.cif,0.0005765669,-0.9997685405233724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuNbCrO_sample_1333_relaxed.cif,-1.0369022,SrEuNbCrO_sample_1333,1.2,0.4000000000000001
CrystalLLM-gen,formula_SrSnN_sample_2365_relaxed.cif,0.00022120774,-0.3212547007898401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrSnN_sample_2365_relaxed.cif,-1.3441455,SrSnN_sample_2365,1.0,0.0
CrystalLLM-gen,formula_SrLaFeBiO6_sample_16512_relaxed.cif,0.99778175,-8.375632671341005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaFeBiO6_sample_16512_relaxed.cif,-2.5384011,SrLaFeBiO6_sample_16512,3.0,1.8973665961010275
CrystalLLM-gen,formula_Y2Ir_sample_26910_relaxed.cif,-9.826198e-05,-0.4490722005040148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_Y2Ir_sample_26910_relaxed.cif,-2.6239812,Y2Ir_sample_26910,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrGaSbO2_sample_24317_relaxed.cif,0.99618745,-1.27189591678212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrGaSbO2_sample_24317_relaxed.cif,-1.7283887,SrGaSbO2_sample_24317,2.4,0.8000000000000002
CrystalLLM-gen,formula_SrIn3Ir_sample_1219_relaxed.cif,-0.00022802502,-1.3590273663376524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrIn3Ir_sample_1219_relaxed.cif,-0.3165739,SrIn3Ir_sample_1219,2.8,1.7204650534085253
CrystalLLM-gen,formula_YbAu_sample_16030_relaxed.cif,-0.0012533553,-0.4307287104089435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YbAu_sample_16030_relaxed.cif,-0.84737134,YbAu_sample_16030,2.0,0.0
CrystalLLM-gen,formula_SrMnSbO_sample_3032_relaxed.cif,0.0015257411,-0.8922422634647875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMnSbO_sample_3032_relaxed.cif,-1.4452227,SrMnSbO_sample_3032,2.0,0.0
CrystalLLM-gen,formula_SrEuHfO_sample_27501_relaxed.cif,0.0010573193,-0.0705914635950169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuHfO_sample_27501_relaxed.cif,-4.5127845,SrEuHfO_sample_27501,1.0,0.0
CrystalLLM-gen,formula_SrEu2InO4_sample_1059_relaxed.cif,-0.0023674928,-0.3869520924411795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEu2InO4_sample_1059_relaxed.cif,-2.854053,SrEu2InO4_sample_1059,3.875,1.7633419974582356
CrystalLLM-gen,formula_SrNdCuPbO3_sample_10922_relaxed.cif,-0.0004011318,-1.9469785885133224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNdCuPbO3_sample_10922_relaxed.cif,-1.8527339,SrNdCuPbO3_sample_10922,2.0,1.6903085094570331
CrystalLLM-gen,formula_YAg_sample_24225_relaxed.cif,-0.00015436858,-4.604164754848637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YAg_sample_24225_relaxed.cif,-0.34222797,YAg_sample_24225,8.0,0.0
CrystalLLM-gen,formula_TbFeCuO_sample_23019_relaxed.cif,0.0034164079,-0.6733609014331493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_TbFeCuO_sample_23019_relaxed.cif,-2.0569022,TbFeCuO_sample_23019,1.25,0.4330127018922193
CrystalLLM-gen,formula_YMgTl_sample_29716_relaxed.cif,0.0017252564,-0.163394962051811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YMgTl_sample_29716_relaxed.cif,-0.23304754,YMgTl_sample_29716,3.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_SrCuSF_sample_12667_relaxed.cif,-0.0008249581,-3.70791764242294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuSF_sample_12667_relaxed.cif,-2.210583,SrCuSF_sample_12667,2.0,0.0
CrystalLLM-gen,formula_SrLiNbInO_sample_7509_relaxed.cif,-0.0011750311,-0.2972069557392452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiNbInO_sample_7509_relaxed.cif,-0.90464437,SrLiNbInO_sample_7509,1.2,0.4
CrystalLLM-gen,formula_SrNbVO_sample_26245_relaxed.cif,-0.0007441044,-1.3209920174137155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNbVO_sample_26245_relaxed.cif,-2.254892,SrNbVO_sample_26245,1.0,0.0
CrystalLLM-gen,formula_SrTaFeO_sample_25362_relaxed.cif,-0.0022369064,-2.3166611050855472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrTaFeO_sample_25362_relaxed.cif,-1.6730691,SrTaFeO_sample_25362,1.5,0.5
CrystalLLM-gen,formula_SrCuP_sample_28895_relaxed.cif,-0.0010701045,-1.1196284497636169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuP_sample_28895_relaxed.cif,-0.5968103,SrCuP_sample_28895,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_SrPrRuO3_sample_4730_relaxed.cif,0.0019264407,-0.8088413172442415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrPrRuO3_sample_4730_relaxed.cif,-2.499675,SrPrRuO3_sample_4730,3.0,2.23606797749979
CrystalLLM-gen,formula_SrEu_sample_2125_relaxed.cif,-0.0020327345,-0.4885341874827723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEu_sample_2125_relaxed.cif,-2.2109761,SrEu_sample_2125,2.0,0.0
CrystalLLM-gen,formula_SrEu2Se3_sample_24421_relaxed.cif,-0.0003932193,-0.492997863173595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEu2Se3_sample_24421_relaxed.cif,-1.990602,SrEu2Se3_sample_24421,3.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_SrLa3(CoO3)2_sample_14989_relaxed.cif,0.9977441,-1.1608352896321994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLa3(CoO3)2_sample_14989_relaxed.cif,-2.8005106,SrLa3(CoO3)2_sample_14989,3.0833333333333335,1.6051133570215186
CrystalLLM-gen,formula_SrEuTiNbO_sample_26685_relaxed.cif,9.7882e-05,-0.2855859149103016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuTiNbO_sample_26685_relaxed.cif,-4.0014462,SrEuTiNbO_sample_26685,1.0,0.0
CrystalLLM-gen,formula_SrFeWO_sample_15826_relaxed.cif,-0.0002712719,-1.400654716342169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrFeWO_sample_15826_relaxed.cif,-1.2822602,SrFeWO_sample_15826,1.25,0.4330127018922193
CrystalLLM-gen,formula_SrEuNbInO_sample_25118_relaxed.cif,-0.00020423159,-0.2295733769387402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuNbInO_sample_25118_relaxed.cif,-2.726867,SrEuNbInO_sample_25118,1.0,0.0
CrystalLLM-gen,formula_YMgGa_sample_29254_relaxed.cif,0.0004900582,-2.015285975410477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YMgGa_sample_29254_relaxed.cif,-0.42128006,YMgGa_sample_29254,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_SrEuZrWO_sample_9038_relaxed.cif,0.0012068376,-1.2088721715943482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuZrWO_sample_9038_relaxed.cif,-2.0521498,SrEuZrWO_sample_9038,1.2,0.4
CrystalLLM-gen,formula_SrSnPd_sample_6432_relaxed.cif,0.00040460005,-0.3689553858094031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrSnPd_sample_6432_relaxed.cif,-0.54634446,SrSnPd_sample_6432,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_SrCuSnO2_sample_4066_relaxed.cif,0.0016445257,-1.902474670010163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuSnO2_sample_4066_relaxed.cif,-2.0634649,SrCuSnO2_sample_4066,1.6,0.4898979485566356
CrystalLLM-gen,formula_SrFeO_sample_13562_relaxed.cif,-0.0010407828,-1.244431795294138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrFeO_sample_13562_relaxed.cif,-1.5348377,SrFeO_sample_13562,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_SrLiGaN_sample_19472_relaxed.cif,0.001810357,-0.1009917562439699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLiGaN_sample_19472_relaxed.cif,-0.5642059,SrLiGaN_sample_19472,1.25,0.4330127018922193
CrystalLLM-gen,formula_YGePt_sample_17617_relaxed.cif,0.0012285374,-1.1671732017184682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YGePt_sample_17617_relaxed.cif,-1.0233586,YGePt_sample_17617,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_SrMnO_sample_22631_relaxed.cif,-0.0009147376,-1.8779385063549112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMnO_sample_22631_relaxed.cif,-1.5933955,SrMnO_sample_22631,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrMnReO_sample_13458_relaxed.cif,-0.0028404035,-1.703717050974045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrMnReO_sample_13458_relaxed.cif,-2.1360147,SrMnReO_sample_13458,1.25,0.4330127018922193
CrystalLLM-gen,formula_YCoGe2_sample_25596_relaxed.cif,0.0005101487,-3.884109854992368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YCoGe2_sample_25596_relaxed.cif,0.13975579,YCoGe2_sample_25596,1.75,0.82915619758885
CrystalLLM-gen,formula_SrSnAu_sample_26570_relaxed.cif,0.0011150613,-0.6365166218125348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrSnAu_sample_26570_relaxed.cif,-0.84475386,SrSnAu_sample_26570,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrCuSeO_sample_17990_relaxed.cif,0.9995072,-1.4075397303082615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuSeO_sample_17990_relaxed.cif,-1.3878375,SrCuSeO_sample_17990,1.5,0.5
CrystalLLM-gen,formula_YbIn5Cu2_sample_14435_relaxed.cif,-0.00097028166,-0.7972653136707664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YbIn5Cu2_sample_14435_relaxed.cif,-0.23281394,YbIn5Cu2_sample_14435,4.125,1.4523687548277813
CrystalLLM-gen,formula_SrCuO2_sample_13483_relaxed.cif,-0.0019464381,-3.708818019087633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuO2_sample_13483_relaxed.cif,-1.0946376,SrCuO2_sample_13483,1.75,0.82915619758885
CrystalLLM-gen,formula_SrEuHfNbO_sample_20612_relaxed.cif,-0.0008498281,-2.3008557228481794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuHfNbO_sample_20612_relaxed.cif,-1.5247568,SrEuHfNbO_sample_20612,1.4,0.4898979485566356
CrystalLLM-gen,formula_SrLaFeWO7_sample_18645_relaxed.cif,1.0000136,-0.7913090169626468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaFeWO7_sample_18645_relaxed.cif,-2.4910314,SrLaFeWO7_sample_18645,1.9090909090909092,1.2398346997259868
CrystalLLM-gen,formula_YMgCd_sample_12681_relaxed.cif,-0.0019186996,-0.1796488728695134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YMgCd_sample_12681_relaxed.cif,-0.26455334,YMgCd_sample_12681,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_SrLaNiO3_sample_24288_relaxed.cif,-0.00029256195,-3.136821161726185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrLaNiO3_sample_24288_relaxed.cif,-2.2098093,SrLaNiO3_sample_24288,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_SrFeCl_sample_5039_relaxed.cif,0.002495274,-0.0860877089946134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrFeCl_sample_5039_relaxed.cif,-0.8865552,SrFeCl_sample_5039,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_YMg_sample_18758_relaxed.cif,0.9983283,-0.0020999480953956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YMg_sample_18758_relaxed.cif,-0.10062766,YMg_sample_18758,1.0,0.0
CrystalLLM-gen,formula_SrEuCuSbO6_sample_28285_relaxed.cif,-0.0009143241,-0.1595072662235407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrEuCuSbO6_sample_28285_relaxed.cif,-2.2034595,SrEuCuSbO6_sample_28285,2.1,1.374772708486752
CrystalLLM-gen,formula_SrNdNiO3_sample_24251_relaxed.cif,0.00027469918,-3.1523029803032743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNdNiO3_sample_24251_relaxed.cif,-2.2296586,SrNdNiO3_sample_24251,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_YCuRu_sample_12033_relaxed.cif,0.0016392209,-2.112231654424535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YCuRu_sample_12033_relaxed.cif,-1.0367534,YCuRu_sample_12033,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_SrZnO2_sample_6454_relaxed.cif,-0.002337508,-5.130798822288521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrZnO2_sample_6454_relaxed.cif,-1.8480872,SrZnO2_sample_6454,3.0,0.7071067811865476
CrystalLLM-gen,formula_SrTiO_sample_20879_relaxed.cif,1.0063813,-0.0477174408048682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrTiO_sample_20879_relaxed.cif,-5.481095,SrTiO_sample_20879,1.0,0.0
CrystalLLM-gen,formula_SrSmO3_sample_29141_relaxed.cif,-0.002802603,-4.09329739297431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrSmO3_sample_29141_relaxed.cif,-2.4541137,SrSmO3_sample_29141,1.4,0.8000000000000002
CrystalLLM-gen,formula_SrIn3Ag2_sample_2637_relaxed.cif,-0.0012533963,-1.1835423150250988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrIn3Ag2_sample_2637_relaxed.cif,-0.1965634,SrIn3Ag2_sample_2637,4.666666666666667,1.5986105077709065
CrystalLLM-gen,formula_YMgPd_sample_14109_relaxed.cif,-0.00110453,-0.5759258963155077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_YMgPd_sample_14109_relaxed.cif,-0.54019994,YMgPd_sample_14109,3.3333333333333335,1.699673171197595
CrystalLLM-gen,formula_SrNdMgO4_sample_28632_relaxed.cif,0.00010935217,-1.18891309371718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrNdMgO4_sample_28632_relaxed.cif,-2.6086173,SrNdMgO4_sample_28632,2.4285714285714284,1.7612611437054215
CrystalLLM-gen,formula_SrCuSi_sample_14695_relaxed.cif,-0.0010554157,-7.023476072176805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu3_part2/formula_SrCuSi_sample_14695_relaxed.cif,-0.13043486,SrCuSi_sample_14695,3.0,1.4142135623730951
CrystalLLM-gen,formula_Li2Si_sample_8750_relaxed.cif,-0.0004605055,-1.9110867095022778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Si_sample_8750_relaxed.cif,-0.22562635,Li2Si_sample_8750,8.0,0.0
CrystalLLM-gen,formula_Li3YBr3_sample_27444_relaxed.cif,-0.0025258288,-0.416905187898927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3YBr3_sample_27444_relaxed.cif,-1.288547,Li3YBr3_sample_27444,2.7142857142857144,0.880630571852711
CrystalLLM-gen,formula_Li2Ge_sample_4610_relaxed.cif,-0.002476342,-1.9046989556980816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Ge_sample_4610_relaxed.cif,-0.27073854,Li2Ge_sample_4610,10.0,0.0
CrystalLLM-gen,formula_Li3Mn5OF11_sample_29536_relaxed.cif,1.0001506,-0.4530880274723169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3Mn5OF11_sample_29536_relaxed.cif,-2.891398,Li3Mn5OF11_sample_29536,3.65,1.1521718621802912
CrystalLLM-gen,formula_Li2SnPb_sample_12696_relaxed.cif,0.29188234,-1.1019475686099849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2SnPb_sample_12696_relaxed.cif,-0.4522194,Li2SnPb_sample_12696,4.0,1.0
CrystalLLM-gen,formula_Li2HfO_sample_15453_relaxed.cif,-0.00091723725,-0.1727901889771326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2HfO_sample_15453_relaxed.cif,-2.2671728,Li2HfO_sample_15453,1.5,0.8660254037844386
CrystalLLM-gen,formula_Li2MnCoO4_sample_18277_relaxed.cif,0.999668,-0.6460188123519041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnCoO4_sample_18277_relaxed.cif,-1.9346312,Li2MnCoO4_sample_18277,4.75,0.4330127018922193
CrystalLLM-gen,formula_Li3V5O11_sample_20416_relaxed.cif,0.9980887,-4.471719892408211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3V5O11_sample_20416_relaxed.cif,-2.290745,Li3V5O11_sample_20416,3.263157894736842,1.3314853305972123
CrystalLLM-gen,formula_Li2FeO2F_sample_18717_relaxed.cif,0.9969475,-0.1452336500966052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeO2F_sample_18717_relaxed.cif,-1.9841878,Li2FeO2F_sample_18717,2.8333333333333335,0.3726779962499649
CrystalLLM-gen,formula_Li4Co3OF8_sample_17371_relaxed.cif,1.0001938,-1.7054103432080605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Co3OF8_sample_17371_relaxed.cif,-2.4601445,Li4Co3OF8_sample_17371,3.375,1.1110243021644486
CrystalLLM-gen,formula_Li2FeN_sample_28871_relaxed.cif,-0.0041424483,-2.916347375663432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeN_sample_28871_relaxed.cif,-0.31469023,Li2FeN_sample_28871,4.0,2.449489742783178
CrystalLLM-gen,formula_Li3MnCoO5_sample_11453_relaxed.cif,1.0002173,-0.0819152194777079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnCoO5_sample_11453_relaxed.cif,-1.6512944,Li3MnCoO5_sample_11453,3.25,1.299038105676658
CrystalLLM-gen,formula_Li4FeO4_sample_9911_relaxed.cif,-0.0015250146,-0.2268213176025718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4FeO4_sample_9911_relaxed.cif,-1.8245673,Li4FeO4_sample_9911,3.5555555555555554,0.6849348892187751
CrystalLLM-gen,formula_Li2MnFeO3_sample_4_relaxed.cif,0.96328986,-0.9034387826530172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnFeO3_sample_4_relaxed.cif,-1.8313574,Li2MnFeO3_sample_4,4.0,0.7559289460184544
CrystalLLM-gen,formula_Li2NiSnO3_sample_2606_relaxed.cif,0.00068018213,-1.5499270089073545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2NiSnO3_sample_2606_relaxed.cif,-1.5239615,Li2NiSnO3_sample_2606,2.857142857142857,1.2453996981544782
CrystalLLM-gen,formula_Li3MnCrO3_sample_26953_relaxed.cif,0.99859726,-0.4389765061129316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnCrO3_sample_26953_relaxed.cif,-1.5401045,Li3MnCrO3_sample_26953,2.75,0.82915619758885
CrystalLLM-gen,formula_Li3MnV2O6_sample_13896_relaxed.cif,0.9979594,-0.837303054755555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnV2O6_sample_13896_relaxed.cif,-2.0536642,Li3MnV2O6_sample_13896,4.0,0.0
CrystalLLM-gen,formula_Li2FeNiO3_sample_23529_relaxed.cif,4.93899e-05,-1.145699278770682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeNiO3_sample_23529_relaxed.cif,-1.5736358,Li2FeNiO3_sample_23529,3.4285714285714284,1.178030178747903
CrystalLLM-gen,formula_Li3Mn2O4_sample_15277_relaxed.cif,0.9997401,-0.1039407326415836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3Mn2O4_sample_15277_relaxed.cif,-2.072976,Li3Mn2O4_sample_15277,4.111111111111111,0.9938079899999066
CrystalLLM-gen,formula_Li3Nb4FeO12_sample_2623_relaxed.cif,-0.00016317144,-0.5070699306422592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3Nb4FeO12_sample_2623_relaxed.cif,-2.7924852,Li3Nb4FeO12_sample_2623,3.15,1.1521718621802912
CrystalLLM-gen,formula_Li3MnV2O4_sample_26751_relaxed.cif,0.9983312,-0.1357622799493559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnV2O4_sample_26751_relaxed.cif,-1.8365258,Li3MnV2O4_sample_26751,3.5,0.806225774829855
CrystalLLM-gen,formula_Li4PN2_sample_9787_relaxed.cif,0.99951124,-4.967170331752854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4PN2_sample_9787_relaxed.cif,-0.6279838,Li4PN2_sample_9787,2.4285714285714284,1.6781914463529615
CrystalLLM-gen,formula_Li2FeO2_sample_10057_relaxed.cif,0.9977915,-2.3535259807487527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeO2_sample_10057_relaxed.cif,-1.6930279,Li2FeO2_sample_10057,2.4,0.8
CrystalLLM-gen,formula_Li2MnV2NiO6_sample_7458_relaxed.cif,0.9994879,-0.1269921062527249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnV2NiO6_sample_7458_relaxed.cif,-1.8033924,Li2MnV2NiO6_sample_7458,2.5833333333333335,0.6400954789890506
CrystalLLM-gen,formula_Li2MnNiO2_sample_7435_relaxed.cif,0.0007638894,-3.060774170830296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnNiO2_sample_7435_relaxed.cif,-1.4232143,Li2MnNiO2_sample_7435,3.8333333333333335,1.7716909687891083
CrystalLLM-gen,formula_Li3FeO3_sample_22834_relaxed.cif,-0.0026158318,-0.7794681565316463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3FeO3_sample_22834_relaxed.cif,-1.7090732,Li3FeO3_sample_22834,3.4285714285714284,0.9035079029052513
CrystalLLM-gen,formula_Li2Sb_sample_12266_relaxed.cif,0.0036565699,-0.6895559197480063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Sb_sample_12266_relaxed.cif,-0.62737477,Li2Sb_sample_12266,2.0,0.816496580927726
CrystalLLM-gen,formula_Li2TiO_sample_14901_relaxed.cif,-0.00070746243,-12.058089054309578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2TiO_sample_14901_relaxed.cif,-1.3359698,Li2TiO_sample_14901,5.5,1.6583123951777
CrystalLLM-gen,formula_Li2FeO3_sample_2109_relaxed.cif,-0.0019934103,-2.431573332809367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeO3_sample_2109_relaxed.cif,-1.7684295,Li2FeO3_sample_2109,3.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_Li3Mn2CoO4_sample_9572_relaxed.cif,0.9985416,-0.7713124096762617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3Mn2CoO4_sample_9572_relaxed.cif,-1.7852614,Li3Mn2CoO4_sample_9572,2.8,0.7483314773547882
CrystalLLM-gen,formula_Li3FeNO_sample_3044_relaxed.cif,0.0039955974,-0.5306215033408631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3FeNO_sample_3044_relaxed.cif,-0.24859636,Li3FeNO_sample_3044,2.0,0.5773502691896257
CrystalLLM-gen,formula_Li2Mn4(OF)5_sample_17663_relaxed.cif,0.075203516,-3.650815032018751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn4(OF)5_sample_17663_relaxed.cif,-2.0429316,Li2Mn4(OF)5_sample_17663,2.625,1.7275343701356567
CrystalLLM-gen,formula_Li2Tl_sample_22693_relaxed.cif,-0.0014042333,-0.1932701971510752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Tl_sample_22693_relaxed.cif,-0.29939562,Li2Tl_sample_22693,2.0,0.816496580927726
CrystalLLM-gen,formula_Li4Ti(FeO3)3_sample_18155_relaxed.cif,0.99741316,-0.1648094904792897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Ti(FeO3)3_sample_18155_relaxed.cif,-2.1960113,Li4Ti(FeO3)3_sample_18155,3.3529411764705883,1.081457430050014
CrystalLLM-gen,formula_Li4Fe2Si2Ge_sample_24240_relaxed.cif,-0.0014689416,-1.218696153559616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Fe2Si2Ge_sample_24240_relaxed.cif,-0.21574035,Li4Fe2Si2Ge_sample_24240,5.888888888888889,2.1829869671542776
CrystalLLM-gen,formula_Li2Mn(CoO2)2_sample_14690_relaxed.cif,0.17488495,-0.757559845496951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn(CoO2)2_sample_14690_relaxed.cif,-1.6609136,Li2Mn(CoO2)2_sample_14690,3.5555555555555554,1.2570787221094177
CrystalLLM-gen,formula_Li2Mn3CoO4_sample_3144_relaxed.cif,-0.00022349134,-0.173479673173461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn3CoO4_sample_3144_relaxed.cif,-1.6572204,Li2Mn3CoO4_sample_3144,3.0,1.0954451150103321
CrystalLLM-gen,formula_Li4Co2O3_sample_16254_relaxed.cif,0.9989867,-0.2715028375851883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Co2O3_sample_16254_relaxed.cif,-1.4789445,Li4Co2O3_sample_16254,3.3333333333333335,1.1547005383792515
CrystalLLM-gen,formula_Li3(CoO2)2_sample_27458_relaxed.cif,0.57514465,-1.563664621051272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3(CoO2)2_sample_27458_relaxed.cif,-1.6600901,Li3(CoO2)2_sample_27458,3.3333333333333335,0.6666666666666666
CrystalLLM-gen,formula_Li2TiO2_sample_13033_relaxed.cif,-7.752329e-05,-0.5790554223197911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2TiO2_sample_13033_relaxed.cif,-2.402467,Li2TiO2_sample_13033,2.4,0.4898979485566356
CrystalLLM-gen,formula_Li4MnCoO5_sample_1127_relaxed.cif,0.99447286,-0.4163488393728842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4MnCoO5_sample_1127_relaxed.cif,-1.8835901,Li4MnCoO5_sample_1127,3.272727272727273,0.9620913858416694
CrystalLLM-gen,formula_Li3Mn3O4_sample_12188_relaxed.cif,0.0010472536,-0.1751211079232793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3Mn3O4_sample_12188_relaxed.cif,-1.888658,Li3Mn3O4_sample_12188,3.9,1.2206555615733703
CrystalLLM-gen,formula_Li2MnCrO2_sample_17531_relaxed.cif,1.0143276,-0.1783817619295681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnCrO2_sample_17531_relaxed.cif,-1.3166081,Li2MnCrO2_sample_17531,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li2TiFeO4_sample_23363_relaxed.cif,0.9988874,-1.7285994624026408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2TiFeO4_sample_23363_relaxed.cif,-2.6445074,Li2TiFeO4_sample_23363,3.5,0.5
CrystalLLM-gen,formula_Li2MnV2O6_sample_20799_relaxed.cif,0.99829423,-0.8489274226211525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnV2O6_sample_20799_relaxed.cif,-2.1439853,Li2MnV2O6_sample_20799,2.272727272727273,0.616575453011388
CrystalLLM-gen,formula_Li3CrO2_sample_2953_relaxed.cif,0.00022227317,-0.0691107349415442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3CrO2_sample_2953_relaxed.cif,-1.3259277,Li3CrO2_sample_2953,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li4FeNi3O4_sample_29166_relaxed.cif,0.998404,1.0857413536205405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4FeNi3O4_sample_29166_relaxed.cif,-1.3116888,Li4FeNi3O4_sample_29166,3.6666666666666665,1.3743685418725535
CrystalLLM-gen,formula_Li2MnCo3O4_sample_232_relaxed.cif,0.00055795163,-0.6650128590244224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnCo3O4_sample_232_relaxed.cif,-1.427399,Li2MnCo3O4_sample_232,4.2,1.0770329614269007
CrystalLLM-gen,formula_Li3MnOF4_sample_5290_relaxed.cif,0.9978806,-2.3701685944629034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnOF4_sample_5290_relaxed.cif,-2.782425,Li3MnOF4_sample_5290,3.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_Li2FeCuO2_sample_21586_relaxed.cif,-0.0009035617,-3.0401668087374247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeCuO2_sample_21586_relaxed.cif,-1.3867079,Li2FeCuO2_sample_21586,2.0,0.816496580927726
CrystalLLM-gen,formula_Li3BiO3_sample_336_relaxed.cif,-0.0005937442,-1.008322774231574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3BiO3_sample_336_relaxed.cif,-1.7222557,Li3BiO3_sample_336,2.857142857142857,0.6388765649999398
CrystalLLM-gen,formula_Li3TiFe2O5_sample_19805_relaxed.cif,0.99893415,-0.4824807355765739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3TiFe2O5_sample_19805_relaxed.cif,-2.2296383,Li3TiFe2O5_sample_19805,3.272727272727273,1.212878551284212
CrystalLLM-gen,formula_Li2MnCrO3_sample_29731_relaxed.cif,1.0018469,-0.5844311985139394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnCrO3_sample_29731_relaxed.cif,-1.7990209,Li2MnCrO3_sample_29731,2.4285714285714284,1.049781318335648
CrystalLLM-gen,formula_Li2VS2_sample_11480_relaxed.cif,-0.0006843582,-2.262989615289846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VS2_sample_11480_relaxed.cif,-1.154334,Li2VS2_sample_11480,4.0,1.8973665961010275
CrystalLLM-gen,formula_Li3TiNi2O5_sample_5639_relaxed.cif,0.99866915,-0.4653172347271315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3TiNi2O5_sample_5639_relaxed.cif,-1.9265473,Li3TiNi2O5_sample_5639,2.8181818181818183,0.8331955809010617
CrystalLLM-gen,formula_Li2VCrO2_sample_18433_relaxed.cif,0.9998394,-0.2700642338786814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VCrO2_sample_18433_relaxed.cif,-1.473513,Li2VCrO2_sample_18433,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li3CoO3_sample_813_relaxed.cif,0.99706185,-0.4219821155247104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3CoO3_sample_813_relaxed.cif,-1.7639786,Li3CoO3_sample_813,3.2857142857142856,0.45175395145262565
CrystalLLM-gen,formula_Li2Sn_sample_21086_relaxed.cif,0.0013373606,-2.8700054306114096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Sn_sample_21086_relaxed.cif,-0.041667208,Li2Sn_sample_21086,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Li2MnCoO3_sample_26494_relaxed.cif,0.9975729,-0.1078003564232162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnCoO3_sample_26494_relaxed.cif,-1.7806348,Li2MnCoO3_sample_26494,4.571428571428571,0.9035079029052513
CrystalLLM-gen,formula_Li5Fe2O9_sample_25354_relaxed.cif,0.99688566,-0.1818718768088354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li5Fe2O9_sample_25354_relaxed.cif,-1.6306461,Li5Fe2O9_sample_25354,2.5,1.3228756555322954
CrystalLLM-gen,formula_Li2Ti(CoO3)2_sample_5625_relaxed.cif,1.0008142,-0.4341802010378115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Ti(CoO3)2_sample_5625_relaxed.cif,-2.1151352,Li2Ti(CoO3)2_sample_5625,3.4545454545454546,1.0756508696544758
CrystalLLM-gen,formula_Li2FeF4_sample_8378_relaxed.cif,1.0012441,-1.5701403484126446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeF4_sample_8378_relaxed.cif,-2.9240255,Li2FeF4_sample_8378,3.4285714285714284,1.6781914463529615
CrystalLLM-gen,formula_Li3MnO2F_sample_15993_relaxed.cif,0.0017560124,-0.3489696392526512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnO2F_sample_15993_relaxed.cif,-1.9721873,Li3MnO2F_sample_15993,2.5714285714285716,0.49487165930539345
CrystalLLM-gen,formula_Li3CuNi2O3_sample_28416_relaxed.cif,0.99730563,-0.58783664416613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3CuNi2O3_sample_28416_relaxed.cif,-1.1531836,Li3CuNi2O3_sample_28416,2.7777777777777777,1.1331154474650633
CrystalLLM-gen,formula_Li2Ni2P2O7F_sample_21380_relaxed.cif,0.9994199,-1.443463318460412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Ni2P2O7F_sample_21380_relaxed.cif,-2.2580266,Li2Ni2P2O7F_sample_21380,2.2142857142857144,1.3190132366156704
CrystalLLM-gen,formula_Li4FeCoO3_sample_9215_relaxed.cif,0.0012563914,-0.3766387879939289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4FeCoO3_sample_9215_relaxed.cif,-1.3428754,Li4FeCoO3_sample_9215,3.0,0.9428090415820634
CrystalLLM-gen,formula_Li2MnFe3O4_sample_6156_relaxed.cif,0.99898875,-0.0680259863622526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnFe3O4_sample_6156_relaxed.cif,-1.6802958,Li2MnFe3O4_sample_6156,3.1,0.7
CrystalLLM-gen,formula_Li2FeSnS4_sample_27101_relaxed.cif,0.0023767352,-1.1839418400456569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeSnS4_sample_27101_relaxed.cif,-0.9479362,Li2FeSnS4_sample_27101,4.0,0.0
CrystalLLM-gen,formula_Li3AuN_sample_28960_relaxed.cif,-0.0037340224,-2.914933978963471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3AuN_sample_28960_relaxed.cif,-0.504616,Li3AuN_sample_28960,5.2,3.249615361854384
CrystalLLM-gen,formula_Li2TiFeO3_sample_18687_relaxed.cif,0.9970708,-1.5037859263118338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2TiFeO3_sample_18687_relaxed.cif,-2.235173,Li2TiFeO3_sample_18687,3.142857142857143,1.2453996981544782
CrystalLLM-gen,formula_Li4VO4F_sample_11927_relaxed.cif,0.9992924,-0.600601377141478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4VO4F_sample_11927_relaxed.cif,-2.1752007,Li4VO4F_sample_11927,3.0,1.4832396974191326
CrystalLLM-gen,formula_Li3VO3F_sample_29880_relaxed.cif,-0.00017574802,-1.3142587168821658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3VO3F_sample_29880_relaxed.cif,-2.1640756,Li3VO3F_sample_29880,2.75,1.479019945774904
CrystalLLM-gen,formula_Li4Mn2O5_sample_11958_relaxed.cif,0.99883103,-0.1198494971523599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Mn2O5_sample_11958_relaxed.cif,-1.8290998,Li4Mn2O5_sample_11958,3.5454545454545454,1.4993111365882401
CrystalLLM-gen,formula_Li2MnFeO2_sample_14840_relaxed.cif,0.016101947,-0.0468506077135888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnFeO2_sample_14840_relaxed.cif,-1.5955111,Li2MnFeO2_sample_14840,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_Li5FeO5_sample_28763_relaxed.cif,-0.0025031343,-1.4129432686661092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li5FeO5_sample_28763_relaxed.cif,-1.885842,Li5FeO5_sample_28763,3.909090909090909,0.7925270806437588
CrystalLLM-gen,formula_Li2MnCoO2_sample_17904_relaxed.cif,-0.00017010793,-2.4442376283265173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnCoO2_sample_17904_relaxed.cif,-1.5524359,Li2MnCoO2_sample_17904,3.0,1.4142135623730951
CrystalLLM-gen,formula_Li2FeSnO3_sample_4079_relaxed.cif,0.0126064345,-1.2459349586653496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeSnO3_sample_4079_relaxed.cif,-1.8484517,Li2FeSnO3_sample_4079,4.0,0.7559289460184544
CrystalLLM-gen,formula_Li3SbO3_sample_10235_relaxed.cif,-0.002405621,-1.33026109084772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3SbO3_sample_10235_relaxed.cif,-1.8534858,Li3SbO3_sample_10235,1.7142857142857142,1.0301575072754254
CrystalLLM-gen,formula_Li4Fe4O11_sample_18639_relaxed.cif,0.99772274,-2.0365653555214007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Fe4O11_sample_18639_relaxed.cif,-1.62731,Li4Fe4O11_sample_18639,3.1578947368421053,1.3084003047006372
CrystalLLM-gen,formula_Li2V2PHO5_sample_28071_relaxed.cif,0.9979665,-0.1363239041444815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2V2PHO5_sample_28071_relaxed.cif,-1.941203,Li2V2PHO5_sample_28071,2.272727272727273,1.2128785512842122
CrystalLLM-gen,formula_Li2HfO2_sample_28031_relaxed.cif,0.0005118847,-1.5251071716997524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2HfO2_sample_28031_relaxed.cif,-2.8373542,Li2HfO2_sample_28031,3.0,1.0954451150103321
CrystalLLM-gen,formula_Li3SnO2_sample_19748_relaxed.cif,0.039308295,-0.6305692081006109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3SnO2_sample_19748_relaxed.cif,-1.7657616,Li3SnO2_sample_19748,3.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_Li2VO3_sample_19814_relaxed.cif,0.99796736,-2.270543017162574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VO3_sample_19814_relaxed.cif,-2.2501526,Li2VO3_sample_19814,3.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_Li2MnV3O3_sample_19023_relaxed.cif,-0.0004204288,-1.6998749364484924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnV3O3_sample_19023_relaxed.cif,-1.2023289,Li2MnV3O3_sample_19023,3.0,1.4907119849998598
CrystalLLM-gen,formula_Li2MgHg_sample_21933_relaxed.cif,1.0027974,-2.240330735977526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MgHg_sample_21933_relaxed.cif,-0.3142708,Li2MgHg_sample_21933,3.5,0.5
CrystalLLM-gen,formula_Li2MnV2CuO6_sample_22355_relaxed.cif,0.99945843,-0.3323331934097341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnV2CuO6_sample_22355_relaxed.cif,-1.998025,Li2MnV2CuO6_sample_22355,2.5833333333333335,0.8620067027323833
CrystalLLM-gen,formula_Li2FeOF_sample_19895_relaxed.cif,0.9983026,-11.376560960379347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeOF_sample_19895_relaxed.cif,-1.5350242,Li2FeOF_sample_19895,2.4,1.019803902718557
CrystalLLM-gen,formula_Li2VO_sample_17441_relaxed.cif,-0.00013622642,-6.336367898925982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VO_sample_17441_relaxed.cif,-1.0089556,Li2VO_sample_17441,2.75,2.48746859276655
CrystalLLM-gen,formula_Li3CrO3_sample_16166_relaxed.cif,0.005100481,-0.531597665503568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3CrO3_sample_16166_relaxed.cif,-2.0932984,Li3CrO3_sample_16166,4.285714285714286,0.880630571852711
CrystalLLM-gen,formula_Li2FeNiO2_sample_6009_relaxed.cif,-0.0020095035,-3.343000002200191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeNiO2_sample_6009_relaxed.cif,-0.12815134,Li2FeNiO2_sample_6009,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Li3MnCoO4_sample_20837_relaxed.cif,1.000272,-1.323896072421829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnCoO4_sample_20837_relaxed.cif,-1.6699886,Li3MnCoO4_sample_20837,2.3333333333333335,1.3333333333333333
CrystalLLM-gen,formula_Li4Mn4O3F7_sample_12566_relaxed.cif,0.9995861,-0.6092748590967619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Mn4O3F7_sample_12566_relaxed.cif,-2.664392,Li4Mn4O3F7_sample_12566,3.2777777777777777,1.145307118227128
CrystalLLM-gen,formula_Li4Cu2P2O9_sample_10917_relaxed.cif,0.99986756,-0.1600771049112064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Cu2P2O9_sample_10917_relaxed.cif,-2.2482662,Li4Cu2P2O9_sample_10917,2.411764705882353,1.3745084053585792
CrystalLLM-gen,formula_Li2MnO2_sample_16015_relaxed.cif,-0.0023791865,-2.9646265475579847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnO2_sample_16015_relaxed.cif,-1.2006067,Li2MnO2_sample_16015,1.6,0.8
CrystalLLM-gen,formula_Li3MnV4O12_sample_8714_relaxed.cif,1.0002264,-0.1113625796699117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnV4O12_sample_8714_relaxed.cif,-2.0944028,Li3MnV4O12_sample_8714,2.25,1.1346805717910218
CrystalLLM-gen,formula_Li2MnF3_sample_5642_relaxed.cif,0.99988747,-0.6918651347691144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnF3_sample_5642_relaxed.cif,-2.6990693,Li2MnF3_sample_5642,2.0,0.5773502691896257
CrystalLLM-gen,formula_Li3FeNi2O3_sample_21722_relaxed.cif,0.99660695,-0.1440752377848401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3FeNi2O3_sample_21722_relaxed.cif,-1.2840288,Li3FeNi2O3_sample_21722,3.111111111111111,1.0999438818457405
CrystalLLM-gen,formula_Li3MnCo2O5_sample_9390_relaxed.cif,0.9983988,-0.2154085194554613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnCo2O5_sample_9390_relaxed.cif,-1.70386,Li3MnCo2O5_sample_9390,3.3636363636363638,0.7713892158398701
CrystalLLM-gen,formula_Li2TiMn3O3_sample_1719_relaxed.cif,0.99765706,-0.1206728827577206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2TiMn3O3_sample_1719_relaxed.cif,-1.5440704,Li2TiMn3O3_sample_1719,2.0,0.4714045207910317
CrystalLLM-gen,formula_Li4SiNiO4_sample_10595_relaxed.cif,0.99795294,-0.8843733293039677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4SiNiO4_sample_10595_relaxed.cif,-2.0345566,Li4SiNiO4_sample_10595,2.4,1.019803902718557
CrystalLLM-gen,formula_Li2VCr3O3_sample_8391_relaxed.cif,0.000801567,-0.1788830852371368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VCr3O3_sample_8391_relaxed.cif,-1.1469208,Li2VCr3O3_sample_8391,2.5555555555555554,0.9558139185602919
CrystalLLM-gen,formula_Li2MnFeO4_sample_11206_relaxed.cif,0.00108812,-0.2155175610514353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnFeO4_sample_11206_relaxed.cif,-1.8519994,Li2MnFeO4_sample_11206,4.0,0.0
CrystalLLM-gen,formula_Li4Cu2P2O11_sample_2985_relaxed.cif,0.0009489246,-0.4099770707897777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Cu2P2O11_sample_2985_relaxed.cif,-1.9279894,Li4Cu2P2O11_sample_2985,2.1052631578947367,1.252144974038981
CrystalLLM-gen,formula_Li3Mn(CoO2)2_sample_26348_relaxed.cif,1.0005838,-0.1523515255836194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3Mn(CoO2)2_sample_26348_relaxed.cif,-1.6434886,Li3Mn(CoO2)2_sample_26348,3.4,1.1135528725660044
CrystalLLM-gen,formula_Li3Mn(FeO2)2_sample_22289_relaxed.cif,0.003237877,-2.00753655460855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3Mn(FeO2)2_sample_22289_relaxed.cif,-1.8311023,Li3Mn(FeO2)2_sample_22289,3.9,0.9433981132056604
CrystalLLM-gen,formula_Li4V2P2HO10_sample_17199_relaxed.cif,0.9997548,-0.382139748070968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4V2P2HO10_sample_17199_relaxed.cif,-2.3304656,Li4V2P2HO10_sample_17199,2.0,1.2139539573337679
CrystalLLM-gen,formula_Li2SnPt_sample_22968_relaxed.cif,-0.0010039434,-3.5753492559647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2SnPt_sample_22968_relaxed.cif,-0.58958966,Li2SnPt_sample_22968,2.75,0.4330127018922193
CrystalLLM-gen,formula_Li4Ti2Fe3O10_sample_4855_relaxed.cif,0.9985994,-0.3594465614910669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Ti2Fe3O10_sample_4855_relaxed.cif,-2.2610607,Li4Ti2Fe3O10_sample_4855,3.0526315789473686,1.3944885578412392
CrystalLLM-gen,formula_Li2VOF4_sample_23025_relaxed.cif,1.0018605,-0.3596986821359355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VOF4_sample_23025_relaxed.cif,-2.985412,Li2VOF4_sample_23025,2.875,1.2686114456365274
CrystalLLM-gen,formula_Li2Mn(CoO)3_sample_26123_relaxed.cif,0.0010001361,-0.3579512754692803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn(CoO)3_sample_26123_relaxed.cif,-1.2381599,Li2Mn(CoO)3_sample_26123,3.7777777777777777,1.617802197617893
CrystalLLM-gen,formula_Li3MnCo2O3_sample_17395_relaxed.cif,-0.00069892406,-0.1146805823128162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnCo2O3_sample_17395_relaxed.cif,-1.3481466,Li3MnCo2O3_sample_17395,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_Li2MnVO2_sample_10368_relaxed.cif,0.0019728132,-0.0973057600208093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnVO2_sample_10368_relaxed.cif,-1.5814252,Li2MnVO2_sample_10368,4.0,1.4142135623730951
CrystalLLM-gen,formula_Li2V3TeO5_sample_5017_relaxed.cif,0.99800825,-0.0899899699186278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2V3TeO5_sample_5017_relaxed.cif,-2.0952923,Li2V3TeO5_sample_5017,2.727272727272727,0.7496555682941202
CrystalLLM-gen,formula_Li2VO2_sample_3855_relaxed.cif,0.9983859,-0.0400813595489682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VO2_sample_3855_relaxed.cif,-1.4485282,Li2VO2_sample_3855,2.4,0.4898979485566356
CrystalLLM-gen,formula_Li4Fe(TeO6)2_sample_12374_relaxed.cif,1.0018742,-0.4983277781993839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Fe(TeO6)2_sample_12374_relaxed.cif,-1.54543,Li4Fe(TeO6)2_sample_12374,2.789473684210526,1.0041465278073112
CrystalLLM-gen,formula_Li2FeSiO4_sample_16181_relaxed.cif,0.9975374,-0.2598255045125548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeSiO4_sample_16181_relaxed.cif,-2.345283,Li2FeSiO4_sample_16181,1.75,0.82915619758885
CrystalLLM-gen,formula_Li3CoO2_sample_19320_relaxed.cif,0.0040667355,-0.4412215903430804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3CoO2_sample_19320_relaxed.cif,-1.5660058,Li3CoO2_sample_19320,3.0,1.2909944487358056
CrystalLLM-gen,formula_Li6Mn2CoO9_sample_3718_relaxed.cif,0.0013740622,-5.681314726599284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li6Mn2CoO9_sample_3718_relaxed.cif,-1.8499956,Li6Mn2CoO9_sample_3718,3.7222222222222223,1.145307118227128
CrystalLLM-gen,formula_Li2FeCoO3_sample_8868_relaxed.cif,0.9974408,-1.0537797536373927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2FeCoO3_sample_8868_relaxed.cif,-1.6633087,Li2FeCoO3_sample_8868,4.0,0.7559289460184544
CrystalLLM-gen,formula_Li3MnCoO3_sample_17783_relaxed.cif,-0.00083669275,-0.5069360077597107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3MnCoO3_sample_17783_relaxed.cif,-1.6863512,Li3MnCoO3_sample_17783,3.375,1.2183492931011204
CrystalLLM-gen,formula_Li2MnF4_sample_15726_relaxed.cif,0.99989533,-0.5328840318992761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnF4_sample_15726_relaxed.cif,-3.0053146,Li2MnF4_sample_15726,3.2857142857142856,1.0301575072754257
CrystalLLM-gen,formula_Li2TiFeO2_sample_13836_relaxed.cif,-0.0021859296,-6.272974848285907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2TiFeO2_sample_13836_relaxed.cif,-1.8438103,Li2TiFeO2_sample_13836,2.8333333333333335,0.6871842709362768
CrystalLLM-gen,formula_Li4FeO4F_sample_16719_relaxed.cif,0.9983784,-0.4695786461775298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4FeO4F_sample_16719_relaxed.cif,-1.9607421,Li4FeO4F_sample_16719,3.0,1.1832159566199232
CrystalLLM-gen,formula_Li4V3FeO9_sample_20248_relaxed.cif,0.99853337,-0.1115170210944319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4V3FeO9_sample_20248_relaxed.cif,-2.3163438,Li4V3FeO9_sample_20248,2.588235294117647,1.3310245292923248
CrystalLLM-gen,formula_Li2ZrO_sample_22016_relaxed.cif,-0.0031376928,-0.2096479847756856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2ZrO_sample_22016_relaxed.cif,-1.4786669,Li2ZrO_sample_22016,2.75,1.0897247358851685
CrystalLLM-gen,formula_Li2VNiO2_sample_2801_relaxed.cif,-0.0011980273,-2.198712975899744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VNiO2_sample_2801_relaxed.cif,-1.1359915,Li2VNiO2_sample_2801,2.3333333333333335,1.1055415967851334
CrystalLLM-gen,formula_Li2InAg_sample_1595_relaxed.cif,-0.0017754994,-9.756515506467396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2InAg_sample_1595_relaxed.cif,-0.24954909,Li2InAg_sample_1595,8.0,0.0
CrystalLLM-gen,formula_Li2MnNiO4_sample_3954_relaxed.cif,0.0017409176,-0.6233004577777969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2MnNiO4_sample_3954_relaxed.cif,-1.4631797,Li2MnNiO4_sample_3954,2.375,1.7275343701356567
CrystalLLM-gen,formula_Li3FeO3F_sample_10918_relaxed.cif,0.9991838,-0.1370419409693306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3FeO3F_sample_10918_relaxed.cif,-2.1479087,Li3FeO3F_sample_10918,3.0,0.8660254037844386
CrystalLLM-gen,formula_Li2Mn2CoO4_sample_11036_relaxed.cif,0.9979514,-0.2990383521576061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn2CoO4_sample_11036_relaxed.cif,-1.7889953,Li2Mn2CoO4_sample_11036,3.5555555555555554,0.6849348892187751
CrystalLLM-gen,formula_Li4Mn2O3_sample_22101_relaxed.cif,-0.0018054768,-11.69032603017344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Mn2O3_sample_22101_relaxed.cif,-1.5968077,Li4Mn2O3_sample_22101,5.222222222222222,3.083208205669246
CrystalLLM-gen,formula_Li4Ti3FeO8_sample_5306_relaxed.cif,0.9990673,-0.164326125193405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4Ti3FeO8_sample_5306_relaxed.cif,-2.7501488,Li4Ti3FeO8_sample_5306,3.25,0.9682458365518543
CrystalLLM-gen,formula_Li3Cu(PO3)2_sample_6061_relaxed.cif,0.99911165,-1.7674420894084568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3Cu(PO3)2_sample_6061_relaxed.cif,-1.794238,Li3Cu(PO3)2_sample_6061,1.8333333333333333,0.7993052538854533
CrystalLLM-gen,formula_Li2Mn3O5_sample_24903_relaxed.cif,0.00029415265,-9.907024664886433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn3O5_sample_24903_relaxed.cif,-2.0770907,Li2Mn3O5_sample_24903,4.0,0.7745966692414834
CrystalLLM-gen,formula_Li6Mn2Co2O5_sample_14332_relaxed.cif,1.0036159,-0.0942846409145283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li6Mn2Co2O5_sample_14332_relaxed.cif,-1.4664887,Li6Mn2Co2O5_sample_14332,3.3333333333333335,1.2472191289246473
CrystalLLM-gen,formula_Li4CrO4_sample_5870_relaxed.cif,0.9981426,-0.2651610857740918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li4CrO4_sample_5870_relaxed.cif,-2.1636958,Li4CrO4_sample_5870,2.888888888888889,1.4487116456005886
CrystalLLM-gen,formula_Li3(CuO2)2_sample_23394_relaxed.cif,0.01715643,-1.5903500765931542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li3(CuO2)2_sample_23394_relaxed.cif,-1.538468,Li3(CuO2)2_sample_23394,3.111111111111111,0.8748897637790901
CrystalLLM-gen,formula_Li2Mn2CrO3_sample_6612_relaxed.cif,0.0018764287,-0.247917465226448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn2CrO3_sample_6612_relaxed.cif,-1.4543339,Li2Mn2CrO3_sample_6612,3.125,0.9270248108869579
CrystalLLM-gen,formula_Li2Ti3O3_sample_21313_relaxed.cif,-4.0113926e-05,-0.1126397857915338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Ti3O3_sample_21313_relaxed.cif,-2.2381868,Li2Ti3O3_sample_21313,3.375,1.1110243021644486
CrystalLLM-gen,formula_Li2VFeO2_sample_14275_relaxed.cif,-0.0017747693,-0.1127105624922594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2VFeO2_sample_14275_relaxed.cif,-1.4982461,Li2VFeO2_sample_14275,3.3333333333333335,1.247219128924647
CrystalLLM-gen,formula_Li2SbS2_sample_22165_relaxed.cif,-0.0007994883,-5.924671526693026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2SbS2_sample_22165_relaxed.cif,-0.9728513,Li2SbS2_sample_22165,2.4,0.8
CrystalLLM-gen,formula_Li2Mn(FeO)3_sample_15484_relaxed.cif,-0.00028545782,-0.079120305263803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn(FeO)3_sample_15484_relaxed.cif,-1.1599867,Li2Mn(FeO)3_sample_15484,3.6666666666666665,1.5634719199411433
CrystalLLM-gen,formula_Li2Mn2CoO3_sample_25081_relaxed.cif,1.0087842,-0.1873472940912125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part0/formula_Li2Mn2CoO3_sample_25081_relaxed.cif,-1.4176778,Li2Mn2CoO3_sample_25081,2.625,0.6959705453537527
CrystalLLM-gen,formula_MgAl_sample_5670_relaxed.cif,-0.00014842302,-1.3985618609152486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgAl_sample_5670_relaxed.cif,0.025598645,MgAl_sample_5670,10.0,0.0
CrystalLLM-gen,formula_LiVO2F_sample_10897_relaxed.cif,1.0012261,-2.3472734674249853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVO2F_sample_10897_relaxed.cif,-2.6458583,LiVO2F_sample_10897,2.2,1.16619037896906
CrystalLLM-gen,formula_MnFeSi_sample_18647_relaxed.cif,-0.0015110373,-5.99328129367595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MnFeSi_sample_18647_relaxed.cif,-0.38239682,MnFeSi_sample_18647,8.0,0.0
CrystalLLM-gen,formula_NaEuZrO_sample_10098_relaxed.cif,0.22931722,-0.1078619272458718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuZrO_sample_10098_relaxed.cif,-4.531647,NaEuZrO_sample_10098,1.0,0.0
CrystalLLM-gen,formula_Na2Mg_sample_29328_relaxed.cif,-0.0030283183,-0.1168770179044198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2Mg_sample_29328_relaxed.cif,0.19857681,Na2Mg_sample_29328,1.0,0.0
CrystalLLM-gen,formula_NaLa2Ti(CuO3)2_sample_9189_relaxed.cif,0.9995645,-0.2747786516222695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaLa2Ti(CuO3)2_sample_9189_relaxed.cif,-2.715067,NaLa2Ti(CuO3)2_sample_9189,2.4166666666666665,1.3819269959814167
CrystalLLM-gen,formula_Na2TmCl3_sample_19650_relaxed.cif,0.00076366216,-0.1366488638997927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2TmCl3_sample_19650_relaxed.cif,-1.7019352,Na2TmCl3_sample_19650,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_MgScOs_sample_29771_relaxed.cif,0.00035261363,-1.5987083495846426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgScOs_sample_29771_relaxed.cif,-1.9589338,MgScOs_sample_29771,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_MgVRh_sample_4664_relaxed.cif,-0.00031846017,-0.0719763929599893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgVRh_sample_4664_relaxed.cif,-0.29642045,MgVRh_sample_4664,6.666666666666667,3.7712361663282534
CrystalLLM-gen,formula_Na3MnO3_sample_24589_relaxed.cif,0.9951674,-0.3532361756879383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na3MnO3_sample_24589_relaxed.cif,-1.5730582,Na3MnO3_sample_24589,2.0,0.9258200997725514
CrystalLLM-gen,formula_MgIn3_sample_12402_relaxed.cif,-0.00080705434,-0.344020009540032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgIn3_sample_12402_relaxed.cif,-0.038430363,MgIn3_sample_12402,9.0,0.0
CrystalLLM-gen,formula_LiYSe_sample_12255_relaxed.cif,-0.00031900406,-5.081333908581899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiYSe_sample_12255_relaxed.cif,-0.9326427,LiYSe_sample_12255,1.0,0.0
CrystalLLM-gen,formula_Na2MnCl3_sample_16581_relaxed.cif,0.99802375,-0.2676076345900872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2MnCl3_sample_16581_relaxed.cif,-1.4123042,Na2MnCl3_sample_16581,1.8333333333333333,0.3726779962499649
CrystalLLM-gen,formula_NaH_sample_18868_relaxed.cif,0.81480837,-4.84657422299279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaH_sample_18868_relaxed.cif,0.63941526,NaH_sample_18868,2.0,0.0
CrystalLLM-gen,formula_Na2Cu3O5_sample_17250_relaxed.cif,0.48964944,-0.0436904491785737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2Cu3O5_sample_17250_relaxed.cif,-1.2010955,Na2Cu3O5_sample_17250,2.8,0.9797958971132713
CrystalLLM-gen,formula_Na2SnO_sample_18620_relaxed.cif,0.002379164,-2.6716755932704035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2SnO_sample_18620_relaxed.cif,-0.708732,Na2SnO_sample_18620,1.75,0.82915619758885
CrystalLLM-gen,formula_Na2TiCl4_sample_14076_relaxed.cif,0.04908435,-0.4341784092724981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2TiCl4_sample_14076_relaxed.cif,-1.8644363,Na2TiCl4_sample_14076,1.4285714285714286,0.4948716593053935
CrystalLLM-gen,formula_NaEuZrWO_sample_9450_relaxed.cif,0.0005327575,-1.9843144369494687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuZrWO_sample_9450_relaxed.cif,-1.9310074,NaEuZrWO_sample_9450,1.4,0.8
CrystalLLM-gen,formula_Na2U2O_sample_4623_relaxed.cif,0.99648166,-0.1015758891730137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2U2O_sample_4623_relaxed.cif,-3.198369,Na2U2O_sample_4623,1.0,0.0
CrystalLLM-gen,formula_MgVGeO3_sample_7044_relaxed.cif,0.9976969,-0.1580288525534866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgVGeO3_sample_7044_relaxed.cif,-2.9905875,MgVGeO3_sample_7044,2.1666666666666665,0.6871842709362768
CrystalLLM-gen,formula_NaCaHPtO_sample_2137_relaxed.cif,0.0010070205,-0.0876852634293496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCaHPtO_sample_2137_relaxed.cif,-1.3915138,NaCaHPtO_sample_2137,2.2,1.16619037896906
CrystalLLM-gen,formula_NaCeSe_sample_1350_relaxed.cif,0.0066917427,-0.6871821612033896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCeSe_sample_1350_relaxed.cif,-3.7573047,NaCeSe_sample_1350,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LiVF3_sample_26317_relaxed.cif,1.0005518,-1.2122350171719998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVF3_sample_26317_relaxed.cif,-2.955729,LiVF3_sample_26317,3.6,1.4966629547095767
CrystalLLM-gen,formula_LiV2(OF2)2_sample_21599_relaxed.cif,1.0012642,-0.3131325542702072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiV2(OF2)2_sample_21599_relaxed.cif,-2.927188,LiV2(OF2)2_sample_21599,2.6666666666666665,1.1547005383792517
CrystalLLM-gen,formula_NaHoSe_sample_3227_relaxed.cif,-0.0024890378,-5.983974049475529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaHoSe_sample_3227_relaxed.cif,-0.5774038,NaHoSe_sample_3227,6.0,0.0
CrystalLLM-gen,formula_NaEu_sample_12457_relaxed.cif,1.003245,-0.3237661933165279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEu_sample_12457_relaxed.cif,0.20807448,NaEu_sample_12457,2.0,0.0
CrystalLLM-gen,formula_Na3NiO2_sample_1988_relaxed.cif,0.99778306,-0.0756253401839817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na3NiO2_sample_1988_relaxed.cif,-1.1562501,Na3NiO2_sample_1988,2.1666666666666665,0.8975274678557507
CrystalLLM-gen,formula_NaEuTiO4_sample_27452_relaxed.cif,1.0006825,-1.09432973139292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuTiO4_sample_27452_relaxed.cif,-3.0325272,NaEuTiO4_sample_27452,2.0,0.7559289460184544
CrystalLLM-gen,formula_LiV(TeO2)3_sample_8818_relaxed.cif,0.9984883,-0.7790136126845432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiV(TeO2)3_sample_8818_relaxed.cif,-1.6453317,LiV(TeO2)3_sample_8818,2.1818181818181817,0.7158188976374373
CrystalLLM-gen,formula_Na2UO3_sample_19690_relaxed.cif,0.9994223,-1.3730757907138966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2UO3_sample_19690_relaxed.cif,-2.748116,Na2UO3_sample_19690,3.0,1.7320508075688772
CrystalLLM-gen,formula_Mg2Zn_sample_17194_relaxed.cif,-0.0010849908,-1.2534350101621894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Mg2Zn_sample_17194_relaxed.cif,-0.061234817,Mg2Zn_sample_17194,10.0,1.4142135623730951
CrystalLLM-gen,formula_MgHg_sample_24416_relaxed.cif,-0.0007598102,-6.511272239707137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgHg_sample_24416_relaxed.cif,-0.19034214,MgHg_sample_24416,6.0,0.0
CrystalLLM-gen,formula_LiV2O2_sample_11436_relaxed.cif,-0.0028318726,-1.0166082176177005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiV2O2_sample_11436_relaxed.cif,-1.775529,LiV2O2_sample_11436,3.2,0.9797958971132712
CrystalLLM-gen,formula_MgFeIrO3_sample_17562_relaxed.cif,-0.00072523206,-0.3362995500732976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgFeIrO3_sample_17562_relaxed.cif,-1.5938884,MgFeIrO3_sample_17562,3.1666666666666665,0.6871842709362768
CrystalLLM-gen,formula_MgIn2_sample_25558_relaxed.cif,-0.00072888285,-1.4533013231003882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgIn2_sample_25558_relaxed.cif,-0.051874578,MgIn2_sample_25558,8.0,4.242640687119285
CrystalLLM-gen,formula_LiVWO6_sample_4669_relaxed.cif,0.99897385,-0.541426674586767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVWO6_sample_4669_relaxed.cif,-2.2582097,LiVWO6_sample_4669,2.0,0.816496580927726
CrystalLLM-gen,formula_NaMn2O2F_sample_28638_relaxed.cif,-0.0015679263,-4.935423133259305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaMn2O2F_sample_28638_relaxed.cif,-1.3346443,NaMn2O2F_sample_28638,1.1666666666666667,0.3726779962499649
CrystalLLM-gen,formula_Na2Tl_sample_15284_relaxed.cif,-0.0015139803,-0.143555273736365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2Tl_sample_15284_relaxed.cif,-0.08243535,Na2Tl_sample_15284,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_MgSn_sample_22424_relaxed.cif,-0.00056614727,-0.933735504568908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgSn_sample_22424_relaxed.cif,-0.15892069,MgSn_sample_22424,6.0,0.0
CrystalLLM-gen,formula_LiV(CO3)2_sample_18681_relaxed.cif,0.99896824,-1.6803548351119633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiV(CO3)2_sample_18681_relaxed.cif,-2.047875,LiV(CO3)2_sample_18681,2.1,1.445683229480096
CrystalLLM-gen,formula_MgCd_sample_14409_relaxed.cif,-0.0003324449,-0.5688041131648397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgCd_sample_14409_relaxed.cif,-0.10567206,MgCd_sample_14409,7.833333333333333,1.2133516482134197
CrystalLLM-gen,formula_Na2VO4_sample_26358_relaxed.cif,0.99979734,-0.7957734319321796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2VO4_sample_26358_relaxed.cif,-1.7587094,Na2VO4_sample_26358,1.7142857142857142,1.0301575072754254
CrystalLLM-gen,formula_LiVF2_sample_2312_relaxed.cif,1.0021902,-2.501405419075207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVF2_sample_2312_relaxed.cif,-2.5909383,LiVF2_sample_2312,3.0,0.0
CrystalLLM-gen,formula_Na2VO3_sample_277_relaxed.cif,0.99804854,-0.0213485911081828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2VO3_sample_277_relaxed.cif,-2.1586852,Na2VO3_sample_277,2.0,1.0
CrystalLLM-gen,formula_MgCoIrO3_sample_13877_relaxed.cif,0.00024316087,-0.3897629150858588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgCoIrO3_sample_13877_relaxed.cif,-1.5024072,MgCoIrO3_sample_13877,3.1666666666666665,0.6871842709362768
CrystalLLM-gen,formula_Na2ZrO_sample_14620_relaxed.cif,-0.0011433028,-1.2404681170067224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2ZrO_sample_14620_relaxed.cif,-1.5949726,Na2ZrO_sample_14620,1.5,0.5
CrystalLLM-gen,formula_NaEu2_sample_23895_relaxed.cif,-0.00037304312,-0.495796178024171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEu2_sample_23895_relaxed.cif,-1.8053645,NaEu2_sample_23895,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaCeTl_sample_17666_relaxed.cif,0.0011421815,-0.0624006169327277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCeTl_sample_17666_relaxed.cif,-0.11503646,NaCeTl_sample_17666,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Na3FeO2_sample_23346_relaxed.cif,0.00068210065,-1.19136826646115e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na3FeO2_sample_23346_relaxed.cif,-1.3495718,Na3FeO2_sample_23346,2.0,0.816496580927726
CrystalLLM-gen,formula_NaCuO_sample_5159_relaxed.cif,-0.0021456406,-5.336843710850199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCuO_sample_5159_relaxed.cif,-0.48785242,NaCuO_sample_5159,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_LiVSnO2_sample_5959_relaxed.cif,-0.00081573427,-3.596225853520493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVSnO2_sample_5959_relaxed.cif,-1.4893905,LiVSnO2_sample_5959,1.6,0.8
CrystalLLM-gen,formula_Na(CeS)2_sample_24218_relaxed.cif,0.034252383,-0.2556566421762672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na(CeS)2_sample_24218_relaxed.cif,-2.1258335,Na(CeS)2_sample_24218,2.4,0.4898979485566356
CrystalLLM-gen,formula_MgV2O4_sample_17703_relaxed.cif,0.9978037,-3.648885376180757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgV2O4_sample_17703_relaxed.cif,-2.2444885,MgV2O4_sample_17703,2.2857142857142856,0.6998542122237652
CrystalLLM-gen,formula_Na2PdO2_sample_1304_relaxed.cif,0.99900115,-0.1900562966903108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2PdO2_sample_1304_relaxed.cif,-1.2171265,Na2PdO2_sample_1304,1.4,0.4898979485566356
CrystalLLM-gen,formula_MgTi2O2_sample_14132_relaxed.cif,-0.0002021864,-3.011202074697232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgTi2O2_sample_14132_relaxed.cif,-2.2708917,MgTi2O2_sample_14132,3.2,0.7483314773547882
CrystalLLM-gen,formula_Na2Ni4O5_sample_4258_relaxed.cif,1.0000439,-0.0894068941632118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2Ni4O5_sample_4258_relaxed.cif,-0.75071454,Na2Ni4O5_sample_4258,2.6363636363636362,1.2264306875665492
CrystalLLM-gen,formula_LiVOF2_sample_23125_relaxed.cif,1.0011697,-3.2724067505172365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVOF2_sample_23125_relaxed.cif,-2.5652916,LiVOF2_sample_23125,1.6,0.4898979485566356
CrystalLLM-gen,formula_LiVTeO5_sample_20793_relaxed.cif,0.99961436,-1.0861250947106245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVTeO5_sample_20793_relaxed.cif,-2.1061075,LiVTeO5_sample_20793,2.375,0.9921567416492215
CrystalLLM-gen,formula_Na2YBr3_sample_2795_relaxed.cif,0.9990567,-0.1230882182063302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2YBr3_sample_2795_relaxed.cif,-1.7635212,Na2YBr3_sample_2795,2.8333333333333335,0.3726779962499649
CrystalLLM-gen,formula_LiVO3_sample_14385_relaxed.cif,0.9999268,-1.1949126253065598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVO3_sample_14385_relaxed.cif,-2.2601235,LiVO3_sample_14385,2.4,0.8
CrystalLLM-gen,formula_NaHPt_sample_7224_relaxed.cif,-0.0020627975,-0.267934668160261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaHPt_sample_7224_relaxed.cif,-0.26211733,NaHPt_sample_7224,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_NaHSO3_sample_17897_relaxed.cif,-0.002032198,-0.2004367297883666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaHSO3_sample_17897_relaxed.cif,-1.6103244,NaHSO3_sample_17897,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_MgSi_sample_17754_relaxed.cif,0.9976995,-9.924571471717821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgSi_sample_17754_relaxed.cif,0.3031796,MgSi_sample_17754,1.0,0.0
CrystalLLM-gen,formula_LiVF_sample_10358_relaxed.cif,0.00023148581,-0.0693020373136861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVF_sample_10358_relaxed.cif,-1.5696295,LiVF_sample_10358,2.3333333333333335,0.9428090415820634
CrystalLLM-gen,formula_NaHgF_sample_17309_relaxed.cif,0.5389868,-7.59421804933257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaHgF_sample_17309_relaxed.cif,-1.8419622,NaHgF_sample_17309,4.666666666666667,0.9428090415820634
CrystalLLM-gen,formula_MgAlH2_sample_25108_relaxed.cif,-0.001411993,-6.1539876517571495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgAlH2_sample_25108_relaxed.cif,0.049013108,MgAlH2_sample_25108,2.0,0.7071067811865476
CrystalLLM-gen,formula_Na5TiO4_sample_26319_relaxed.cif,0.9992844,-1.5229646567581798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na5TiO4_sample_26319_relaxed.cif,-2.218373,Na5TiO4_sample_26319,2.2,1.077032961426901
CrystalLLM-gen,formula_Na2SbO3_sample_22294_relaxed.cif,0.9992751,-1.2113116667910095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2SbO3_sample_22294_relaxed.cif,-1.9296948,Na2SbO3_sample_22294,2.0,1.0
CrystalLLM-gen,formula_Na4VO4_sample_26945_relaxed.cif,0.9995848,-0.5856328814442141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na4VO4_sample_26945_relaxed.cif,-2.0104446,Na4VO4_sample_26945,2.6666666666666665,1.4907119849998598
CrystalLLM-gen,formula_NaCu2O_sample_7213_relaxed.cif,0.0014266297,-2.3854343433892544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCu2O_sample_7213_relaxed.cif,-0.715412,NaCu2O_sample_7213,2.0,1.224744871391589
CrystalLLM-gen,formula_Mg2Cd_sample_1495_relaxed.cif,-0.0013408661,-2.605247149327236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Mg2Cd_sample_1495_relaxed.cif,0.21853468,Mg2Cd_sample_1495,4.0,0.0
CrystalLLM-gen,formula_Na(CuO)2_sample_17164_relaxed.cif,0.99878037,-0.9817007361701542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na(CuO)2_sample_17164_relaxed.cif,-0.7896347,Na(CuO)2_sample_17164,2.0,0.0
CrystalLLM-gen,formula_Na4NiO4_sample_14641_relaxed.cif,0.9981725,-0.2195148969590419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na4NiO4_sample_14641_relaxed.cif,-1.2893041,Na4NiO4_sample_14641,2.6666666666666665,1.699673171197595
CrystalLLM-gen,formula_NaLa2MoO2_sample_20200_relaxed.cif,-0.000101137906,-0.2764081903350551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaLa2MoO2_sample_20200_relaxed.cif,-1.581655,NaLa2MoO2_sample_20200,2.3333333333333335,0.7453559924999298
CrystalLLM-gen,formula_NaHO_sample_12952_relaxed.cif,-0.0022931844,-17.766447572369948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaHO_sample_12952_relaxed.cif,-0.12749027,NaHO_sample_12952,1.6666666666666667,0.4714045207910317
CrystalLLM-gen,formula_Na3Ni2O5_sample_19582_relaxed.cif,0.9959482,-1.139214345699231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na3Ni2O5_sample_19582_relaxed.cif,-1.136461,Na3Ni2O5_sample_19582,2.8,1.2489995996796797
CrystalLLM-gen,formula_NaCuF2_sample_26197_relaxed.cif,0.00050035864,-5.062961508302626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCuF2_sample_26197_relaxed.cif,-1.7625476,NaCuF2_sample_26197,3.0,0.0
CrystalLLM-gen,formula_MnCrO2_sample_10830_relaxed.cif,1.0007048,-1.7079996806469848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MnCrO2_sample_10830_relaxed.cif,-1.5993915,MnCrO2_sample_10830,3.0,0.0
CrystalLLM-gen,formula_MgTi2O5_sample_23764_relaxed.cif,1.0025214,-5.925908775591928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgTi2O5_sample_23764_relaxed.cif,-2.8425632,MgTi2O5_sample_23764,1.75,0.82915619758885
CrystalLLM-gen,formula_LiYRu_sample_3676_relaxed.cif,-0.000859268,-2.5199213901088044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiYRu_sample_3676_relaxed.cif,-1.9640046,LiYRu_sample_3676,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Na2TiO3_sample_14938_relaxed.cif,0.99999094,-2.4638591485824564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2TiO3_sample_14938_relaxed.cif,-2.6380575,Na2TiO3_sample_14938,2.8333333333333335,1.2133516482134197
CrystalLLM-gen,formula_NaBi_sample_2832_relaxed.cif,-0.0047244877,-0.2123724939241281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaBi_sample_2832_relaxed.cif,-0.24372953,NaBi_sample_2832,4.3,1.1
CrystalLLM-gen,formula_NaHPd_sample_2534_relaxed.cif,-0.0025064647,-0.3657310301289985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaHPd_sample_2534_relaxed.cif,-0.0376516,NaHPd_sample_2534,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_Na2H2Pd(SO2)2_sample_2861_relaxed.cif,0.99742293,-0.320582196474497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2H2Pd(SO2)2_sample_2861_relaxed.cif,-1.4583907,Na2H2Pd(SO2)2_sample_2861,1.6363636363636365,0.7713892158398701
CrystalLLM-gen,formula_MgZnF3_sample_12505_relaxed.cif,0.99974537,-5.920724157057938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgZnF3_sample_12505_relaxed.cif,-2.74625,MgZnF3_sample_12505,4.0,2.280350850198276
CrystalLLM-gen,formula_Na2Cu4S3_sample_17523_relaxed.cif,1.0018706,-1.700784126953358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2Cu4S3_sample_17523_relaxed.cif,-0.6420342,Na2Cu4S3_sample_17523,3.2222222222222223,2.0427529234278037
CrystalLLM-gen,formula_Na2As_sample_18951_relaxed.cif,-0.0050233006,-0.3600405589489265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2As_sample_18951_relaxed.cif,-0.016089901,Na2As_sample_18951,2.0,0.816496580927726
CrystalLLM-gen,formula_Na(CuO)3_sample_12997_relaxed.cif,0.00025747716,-0.9832274715998576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na(CuO)3_sample_12997_relaxed.cif,-0.7771019,Na(CuO)3_sample_12997,2.142857142857143,0.6388765649999399
CrystalLLM-gen,formula_MnCdO2_sample_9417_relaxed.cif,0.005542636,-1.847460536888192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MnCdO2_sample_9417_relaxed.cif,-1.5566484,MnCdO2_sample_9417,1.25,0.4330127018922193
CrystalLLM-gen,formula_NaCd2_sample_17377_relaxed.cif,-0.0018321052,-0.2432326674391377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCd2_sample_17377_relaxed.cif,-0.054717124,NaCd2_sample_17377,2.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_Na2SnO2_sample_3344_relaxed.cif,-0.0020944849,-0.0133135927743925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2SnO2_sample_3344_relaxed.cif,-0.09199271,Na2SnO2_sample_3344,1.4,0.4898979485566356
CrystalLLM-gen,formula_NaLaIrO3_sample_3312_relaxed.cif,-0.0004522018,-0.9348842783896965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaLaIrO3_sample_3312_relaxed.cif,-1.6547589,NaLaIrO3_sample_3312,1.8333333333333333,0.8975274678557508
CrystalLLM-gen,formula_NaDySe_sample_25684_relaxed.cif,-0.0018285252,-6.036341841209449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaDySe_sample_25684_relaxed.cif,-0.37820917,NaDySe_sample_25684,6.0,0.0
CrystalLLM-gen,formula_Na2SbS2_sample_25910_relaxed.cif,0.9987304,-0.889617026208227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2SbS2_sample_25910_relaxed.cif,-1.0800732,Na2SbS2_sample_25910,2.4,1.3564659966250538
CrystalLLM-gen,formula_Na2FeCl3_sample_15675_relaxed.cif,-0.00043851137,-0.2549774128726356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2FeCl3_sample_15675_relaxed.cif,-1.3159884,Na2FeCl3_sample_15675,1.8333333333333333,0.8975274678557508
CrystalLLM-gen,formula_NaEuGeSe_sample_8659_relaxed.cif,0.0018972345,-0.4012320011674223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuGeSe_sample_8659_relaxed.cif,-1.0507817,NaEuGeSe_sample_8659,2.75,1.0897247358851685
CrystalLLM-gen,formula_Mg5In_sample_29576_relaxed.cif,0.00014689192,-0.1049460653800906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Mg5In_sample_29576_relaxed.cif,-0.056978807,Mg5In_sample_29576,8.666666666666666,0.9428090415820634
CrystalLLM-gen,formula_NaCeF2_sample_205_relaxed.cif,0.0017365664,-0.8929028007030401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCeF2_sample_205_relaxed.cif,-2.9724617,NaCeF2_sample_205,4.0,0.0
CrystalLLM-gen,formula_Na3Hg2_sample_25931_relaxed.cif,-0.003780514,-0.7875031586952929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na3Hg2_sample_25931_relaxed.cif,-0.23569892,Na3Hg2_sample_25931,5.2,1.7204650534085253
CrystalLLM-gen,formula_NaEuZrNbO_sample_3504_relaxed.cif,0.0017035678,-1.9027223492328904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuZrNbO_sample_3504_relaxed.cif,-1.5160003,NaEuZrNbO_sample_3504,1.8,1.1661903789690602
CrystalLLM-gen,formula_NaLaMoO3_sample_5309_relaxed.cif,-0.0007882081,-0.6566621612014237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaLaMoO3_sample_5309_relaxed.cif,-2.3187668,NaLaMoO3_sample_5309,2.3333333333333335,1.1055415967851334
CrystalLLM-gen,formula_Na2CuO2_sample_1659_relaxed.cif,-0.0007187277,-2.471681837157236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2CuO2_sample_1659_relaxed.cif,-0.8292711,Na2CuO2_sample_1659,1.4,0.4898979485566356
CrystalLLM-gen,formula_Na4PS3_sample_19311_relaxed.cif,-0.0014514849,-0.1817688565403349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na4PS3_sample_19311_relaxed.cif,-0.96143067,Na4PS3_sample_19311,2.0,0.8660254037844386
CrystalLLM-gen,formula_LiYGe2_sample_23093_relaxed.cif,-0.0008579567,-0.0863114899015773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiYGe2_sample_23093_relaxed.cif,-0.6675223,LiYGe2_sample_23093,4.5,2.5
CrystalLLM-gen,formula_Na3CrO3_sample_12678_relaxed.cif,0.9979067,-0.2964525087968514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na3CrO3_sample_12678_relaxed.cif,-1.7976556,Na3CrO3_sample_12678,2.2857142857142856,1.2777531299998797
CrystalLLM-gen,formula_NaCuSO2F_sample_19195_relaxed.cif,0.99843204,-1.0766710389089085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCuSO2F_sample_19195_relaxed.cif,-1.5878448,NaCuSO2F_sample_19195,1.6666666666666667,0.74535599249993
CrystalLLM-gen,formula_MgSnRh_sample_11974_relaxed.cif,0.00024109334,-0.7430751906530806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgSnRh_sample_11974_relaxed.cif,-0.4296417,MgSnRh_sample_11974,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_NaEuHfO_sample_20463_relaxed.cif,0.0016162694,-0.0533218273317628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuHfO_sample_20463_relaxed.cif,-3.927827,NaEuHfO_sample_20463,1.0,0.0
CrystalLLM-gen,formula_Na3CuO2_sample_21563_relaxed.cif,-0.0008181073,-2.805869655696551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na3CuO2_sample_21563_relaxed.cif,-0.56402385,Na3CuO2_sample_21563,2.6666666666666665,1.4907119849998596
CrystalLLM-gen,formula_MgGa_sample_15846_relaxed.cif,-0.00041554496,-3.51491873000249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgGa_sample_15846_relaxed.cif,-0.14409682,MgGa_sample_15846,8.0,0.0
CrystalLLM-gen,formula_NaEuMoO3_sample_12147_relaxed.cif,-0.004864648,-2.0034229182534093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuMoO3_sample_12147_relaxed.cif,-2.10696,NaEuMoO3_sample_12147,2.3333333333333335,1.3743685418725535
CrystalLLM-gen,formula_Na2YCl_sample_7540_relaxed.cif,-0.00024753064,-0.0597315438211608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2YCl_sample_7540_relaxed.cif,-1.9537132,Na2YCl_sample_7540,1.25,0.4330127018922193
CrystalLLM-gen,formula_LiYAu_sample_27312_relaxed.cif,-0.0022659898,-2.8444231375520084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiYAu_sample_27312_relaxed.cif,-0.11514695,LiYAu_sample_27312,2.0,0.816496580927726
CrystalLLM-gen,formula_Na2PS2_sample_9291_relaxed.cif,0.9993775,-0.8118871369544731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2PS2_sample_9291_relaxed.cif,-0.9288206,Na2PS2_sample_9291,2.2,1.16619037896906
CrystalLLM-gen,formula_MgSn2_sample_29659_relaxed.cif,-0.00014144182,-0.3660726509863299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgSn2_sample_29659_relaxed.cif,0.7718717,MgSn2_sample_29659,2.0,0.816496580927726
CrystalLLM-gen,formula_MgBiTe2_sample_3554_relaxed.cif,2.7932227e-05,-1.2863572779955406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgBiTe2_sample_3554_relaxed.cif,-0.13583943,MgBiTe2_sample_3554,1.0,0.0
CrystalLLM-gen,formula_Na2BS2_sample_7288_relaxed.cif,0.6393919,-0.1591815370068252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2BS2_sample_7288_relaxed.cif,-0.9551064,Na2BS2_sample_7288,1.6,0.4898979485566356
CrystalLLM-gen,formula_LiV3O2_sample_8239_relaxed.cif,-0.0017802231,-0.1600295378863921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiV3O2_sample_8239_relaxed.cif,-1.3724322,LiV3O2_sample_8239,4.0,1.4142135623730951
CrystalLLM-gen,formula_MgTiCoO2_sample_9569_relaxed.cif,0.001409974,-0.7337059678256312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgTiCoO2_sample_9569_relaxed.cif,-1.8654281,MgTiCoO2_sample_9569,2.6,0.8
CrystalLLM-gen,formula_NaBiTe_sample_5034_relaxed.cif,0.9920342,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaBiTe_sample_5034_relaxed.cif,,NaBiTe_sample_5034,6.666666666666667,0.4714045207910317
CrystalLLM-gen,formula_MgIn_sample_28734_relaxed.cif,-0.0010543615,-1.6369577057433655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgIn_sample_28734_relaxed.cif,-0.011202976,MgIn_sample_28734,6.0,0.0
CrystalLLM-gen,formula_MgFeRhO3_sample_9032_relaxed.cif,-0.0016688257,-0.8378306133782982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgFeRhO3_sample_9032_relaxed.cif,-1.7836417,MgFeRhO3_sample_9032,3.3333333333333335,0.4714045207910317
CrystalLLM-gen,formula_NaCe(MoO)2_sample_11806_relaxed.cif,-0.00015814975,-9.923108748720097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCe(MoO)2_sample_11806_relaxed.cif,-1.6623409,NaCe(MoO)2_sample_11806,3.3333333333333335,2.0548046676563256
CrystalLLM-gen,formula_NaHC2N3_sample_21379_relaxed.cif,0.9982023,-0.561125873718289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaHC2N3_sample_21379_relaxed.cif,-0.9199058,NaHC2N3_sample_21379,1.2857142857142858,0.45175395145262565
CrystalLLM-gen,formula_NaEuTaO3_sample_24127_relaxed.cif,-0.00038963556,-2.43785224638654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuTaO3_sample_24127_relaxed.cif,-2.547841,NaEuTaO3_sample_24127,2.6666666666666665,1.3743685418725535
CrystalLLM-gen,formula_LiV2OF4_sample_14527_relaxed.cif,1.0020591,-0.1940922279252255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiV2OF4_sample_14527_relaxed.cif,-2.901779,LiV2OF4_sample_14527,2.5,1.0
CrystalLLM-gen,formula_NaLiAlH_sample_23482_relaxed.cif,0.7202679,-3.5246199293122857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaLiAlH_sample_23482_relaxed.cif,0.3433362,NaLiAlH_sample_23482,1.25,0.4330127018922193
CrystalLLM-gen,formula_NaBrO_sample_7433_relaxed.cif,0.9979737,-0.0900283332458831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaBrO_sample_7433_relaxed.cif,-1.3000431,NaBrO_sample_7433,1.6666666666666667,0.9428090415820634
CrystalLLM-gen,formula_NaLaTaO4_sample_13001_relaxed.cif,-0.00029603392,-8.923761919814496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaLaTaO4_sample_13001_relaxed.cif,-2.4938319,NaLaTaO4_sample_13001,1.4285714285714286,0.4948716593053935
CrystalLLM-gen,formula_Na2PO2_sample_9762_relaxed.cif,0.9999783,-1.6642461027845217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2PO2_sample_9762_relaxed.cif,-2.13863,Na2PO2_sample_9762,2.0,0.8944271909999159
CrystalLLM-gen,formula_NaCuO2_sample_28350_relaxed.cif,0.003051795,-3.182978120300375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCuO2_sample_28350_relaxed.cif,-1.3201371,NaCuO2_sample_28350,3.0,1.0
CrystalLLM-gen,formula_LiVO_sample_8228_relaxed.cif,0.9980867,-7.11123634102347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVO_sample_8228_relaxed.cif,-1.2090122,LiVO_sample_8228,1.3333333333333333,0.4714045207910317
CrystalLLM-gen,formula_NaFeO2_sample_12373_relaxed.cif,0.9971937,-1.105583412307743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaFeO2_sample_12373_relaxed.cif,-1.8830602,NaFeO2_sample_12373,2.25,0.82915619758885
CrystalLLM-gen,formula_NaLaSe_sample_27701_relaxed.cif,-0.0020456351,-6.072731753267475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaLaSe_sample_27701_relaxed.cif,-0.00039456785,NaLaSe_sample_27701,6.0,0.0
CrystalLLM-gen,formula_Na2P_sample_21182_relaxed.cif,-0.0057810284,-0.7166377398268448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2P_sample_21182_relaxed.cif,0.26121747,Na2P_sample_21182,2.0,0.816496580927726
CrystalLLM-gen,formula_Na2Hg_sample_26879_relaxed.cif,-0.0025054887,-1.004308518653463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2Hg_sample_26879_relaxed.cif,-0.22775468,Na2Hg_sample_26879,4.666666666666667,0.9428090415820634
CrystalLLM-gen,formula_NaEuSn_sample_24316_relaxed.cif,0.0043089613,-0.608801149117005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaEuSn_sample_24316_relaxed.cif,-0.23871301,NaEuSn_sample_24316,2.0,0.816496580927726
CrystalLLM-gen,formula_MgMn2O2_sample_16721_relaxed.cif,0.020430282,-0.1449060489861132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgMn2O2_sample_16721_relaxed.cif,-1.8710442,MgMn2O2_sample_16721,4.0,0.8944271909999159
CrystalLLM-gen,formula_Na3PbO_sample_11403_relaxed.cif,0.01192227,-2.235384721043403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na3PbO_sample_11403_relaxed.cif,-1.2305272,Na3PbO_sample_11403,2.0,1.0954451150103321
CrystalLLM-gen,formula_MgAgPt_sample_9990_relaxed.cif,0.0002505593,-0.4353033068578597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgAgPt_sample_9990_relaxed.cif,-0.3469727,MgAgPt_sample_9990,2.6666666666666665,1.247219128924647
CrystalLLM-gen,formula_Na2MnO2_sample_18243_relaxed.cif,1.0003545,-0.2033639666705304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2MnO2_sample_18243_relaxed.cif,-1.5715872,Na2MnO2_sample_18243,1.4,0.4898979485566356
CrystalLLM-gen,formula_Mn2FeO2_sample_16285_relaxed.cif,0.9970709,-0.1627576488541505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Mn2FeO2_sample_16285_relaxed.cif,-1.9779657,Mn2FeO2_sample_16285,2.4,0.4898979485566356
CrystalLLM-gen,formula_NaCSN_sample_22672_relaxed.cif,0.9979507,-0.8404248046716002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCSN_sample_22672_relaxed.cif,-0.45707023,NaCSN_sample_22672,1.25,0.4330127018922193
CrystalLLM-gen,formula_MgZn5_sample_20719_relaxed.cif,-0.000629507,-4.269091218248452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgZn5_sample_20719_relaxed.cif,-0.03633924,MgZn5_sample_20719,7.666666666666667,0.4714045207910317
CrystalLLM-gen,formula_Na2CO_sample_10119_relaxed.cif,0.9998727,-4.089782981235041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2CO_sample_10119_relaxed.cif,-0.8136382,Na2CO_sample_10119,1.0,0.0
CrystalLLM-gen,formula_Mg5Pb_sample_12489_relaxed.cif,0.00023251772,-0.1121771954580292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Mg5Pb_sample_12489_relaxed.cif,-0.024096206,Mg5Pb_sample_12489,8.5,1.5
CrystalLLM-gen,formula_LiVNiO2_sample_24967_relaxed.cif,0.9972718,-0.5951476011364867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVNiO2_sample_24967_relaxed.cif,-1.8425355,LiVNiO2_sample_24967,2.0,0.0
CrystalLLM-gen,formula_NaAlH2CO4_sample_28249_relaxed.cif,0.9997605,-0.9721234207411596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaAlH2CO4_sample_28249_relaxed.cif,-2.0356374,NaAlH2CO4_sample_28249,1.7777777777777777,1.0304020550550783
CrystalLLM-gen,formula_MgAg2_sample_19112_relaxed.cif,-0.00024635345,-4.254135817479172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_MgAg2_sample_19112_relaxed.cif,-0.0034723133,MgAg2_sample_19112,7.333333333333333,0.4714045207910317
CrystalLLM-gen,formula_LiVF5_sample_29920_relaxed.cif,1.0024303,-0.6074286110476991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiVF5_sample_29920_relaxed.cif,-3.0329242,LiVF5_sample_29920,2.5714285714285716,1.2936264483053452
CrystalLLM-gen,formula_Na4TiO4_sample_26804_relaxed.cif,0.99989426,-1.1485292595527374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na4TiO4_sample_26804_relaxed.cif,-2.3113008,Na4TiO4_sample_26804,2.4444444444444446,1.5713484026367723
CrystalLLM-gen,formula_LiV2O2F3_sample_4875_relaxed.cif,1.0006088,-1.080810556508312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiV2O2F3_sample_4875_relaxed.cif,-2.6976433,LiV2O2F3_sample_4875,2.5,0.7071067811865476
CrystalLLM-gen,formula_NaCuHCO2_sample_8810_relaxed.cif,0.9982976,-0.5368868160939968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCuHCO2_sample_8810_relaxed.cif,-1.6984681,NaCuHCO2_sample_8810,1.1666666666666667,0.3726779962499649
CrystalLLM-gen,formula_Na2UO2_sample_24325_relaxed.cif,1.0077213,-1.2218709533398393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2UO2_sample_24325_relaxed.cif,-2.199063,Na2UO2_sample_24325,1.8,0.7483314773547883
CrystalLLM-gen,formula_Na2TiO2_sample_2678_relaxed.cif,0.00071796775,-4.820859449315059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2TiO2_sample_2678_relaxed.cif,-2.2211738,Na2TiO2_sample_2678,2.4,1.019803902718557
CrystalLLM-gen,formula_LiTlSn_sample_7089_relaxed.cif,0.005582668,-0.4850792894900421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_LiTlSn_sample_7089_relaxed.cif,-0.11037509,LiTlSn_sample_7089,2.6666666666666665,0.9428090415820634
CrystalLLM-gen,formula_NaFeO_sample_28370_relaxed.cif,0.99721897,-0.8286472195497654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaFeO_sample_28370_relaxed.cif,-1.1212101,NaFeO_sample_28370,2.0,0.0
CrystalLLM-gen,formula_NaFeO3_sample_10592_relaxed.cif,0.99820924,-0.273063038984163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaFeO3_sample_10592_relaxed.cif,-1.4917539,NaFeO3_sample_10592,1.8,0.9797958971132713
CrystalLLM-gen,formula_Na(NbSe2)2_sample_3948_relaxed.cif,0.00074033067,-5.397021430373785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na(NbSe2)2_sample_3948_relaxed.cif,-0.9756899,Na(NbSe2)2_sample_3948,3.142857142857143,1.9587584572574412
CrystalLLM-gen,formula_NaCSNO3_sample_23120_relaxed.cif,0.99814475,-1.6900472968608256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_NaCSNO3_sample_23120_relaxed.cif,-1.1012433,NaCSNO3_sample_23120,1.5714285714285714,1.049781318335648
CrystalLLM-gen,formula_Na2VF_sample_8907_relaxed.cif,-0.00084809586,-4.101772732319698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/relaxed/gpu2_part2/formula_Na2VF_sample_8907_relaxed.cif,-0.9584576,Na2VF_sample_8907,2.75,0.82915619758885
DiffCSP-gen,formula_HSN6O11_relaxed.cif,0.99957037,-0.8529343770122715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HSN6O11_relaxed.cif,-0.8470267,HSN6O11,1.263157894736842,0.44034738238635557
DiffCSP-gen,formula_GaSi(PO3)3_relaxed.cif,1.0006584,-0.6358113309156938,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaSi(PO3)3_relaxed.cif,-2.327446,GaSi(PO3)3,1.7142857142857142,0.8806305718527108
DiffCSP-gen,formula_H9C3(NO3)2_relaxed.cif,0.99933827,-0.9290712397133396,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9C3(NO3)2_relaxed.cif,-1.0900209,H9C3(NO3)2,1.45,0.9205976319760985
DiffCSP-gen,formula_GdY2Pb_relaxed.cif,-0.00052184984,-2.1627203135606554,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdY2Pb_relaxed.cif,-0.3608377,GdY2Pb,8.0,0.0
DiffCSP-gen,formula_Ho7SnH_relaxed.cif,0.00033967942,-8.963180381266914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho7SnH_relaxed.cif,-0.30964956,Ho7SnH,5.333333333333333,4.944132324730441
DiffCSP-gen,formula_Ho6FeCuS8_relaxed.cif,0.0011469573,-0.0580260330392686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho6FeCuS8_relaxed.cif,-1.9337568,Ho6FeCuS8,4.375,1.7633419974582356
DiffCSP-gen,formula_H3C_relaxed.cif,0.99860287,-0.8701212682102805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3C_relaxed.cif,-0.24089512,H3C,1.5,0.8660254037844386
DiffCSP-gen,formula_HfScCo4_relaxed.cif,-0.0019107312,-5.8833610020729554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfScCo4_relaxed.cif,-0.38576335,HfScCo4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_H11CN3O5_relaxed.cif,0.99793375,-2.9192056888539417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H11CN3O5_relaxed.cif,-1.0631114,H11CN3O5,1.35,0.7262919523166975
DiffCSP-gen,formula_HfS2_relaxed.cif,0.9965278,-0.2915491374582961,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfS2_relaxed.cif,-1.8971958,HfS2,4.0,1.4142135623730951
DiffCSP-gen,formula_H10NClO2_relaxed.cif,0.9990978,-0.9169876064501968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H10NClO2_relaxed.cif,-0.8660321,H10NClO2,1.5714285714285714,1.049781318335648
DiffCSP-gen,formula_Hf2Ga2CoGe_relaxed.cif,-0.00031855702,-0.822880990732378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2Ga2CoGe_relaxed.cif,-0.549078,Hf2Ga2CoGe,5.333333333333333,1.3743685418725535
DiffCSP-gen,formula_GeF_relaxed.cif,1.0010536,-4.2471277321839285,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeF_relaxed.cif,-1.5436355,GeF,2.0,0.0
DiffCSP-gen,formula_GdHoTl2_relaxed.cif,-0.00063782185,-4.072027921742942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdHoTl2_relaxed.cif,-0.36974826,GdHoTl2,8.0,0.0
DiffCSP-gen,formula_Ge(HBr)2_relaxed.cif,0.00217098,-23.33143101857687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge(HBr)2_relaxed.cif,-0.5561863,Ge(HBr)2,2.0,1.0954451150103321
DiffCSP-gen,formula_In3Ag3Se8_relaxed.cif,0.99972117,-0.2055641527503352,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In3Ag3Se8_relaxed.cif,-0.5031302,In3Ag3Se8,3.357142857142857,0.9715336077668174
DiffCSP-gen,formula_Hg2Sb3I8Br2Cl_relaxed.cif,0.9982768,-0.1429786717991815,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg2Sb3I8Br2Cl_relaxed.cif,-0.7205862,Hg2Sb3I8Br2Cl,1.9375,1.7488835724541527
DiffCSP-gen,formula_GdTiSe2_relaxed.cif,-0.00028550625,-1.5767148919061609,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdTiSe2_relaxed.cif,-1.6520679,GdTiSe2,6.0,0.0
DiffCSP-gen,formula_Ho(AlGe)2_relaxed.cif,-0.00037495792,-1.5555316280587352e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho(AlGe)2_relaxed.cif,-0.47518638,Ho(AlGe)2,4.4,0.7999999999999999
DiffCSP-gen,formula_Gd2SnTe3_relaxed.cif,0.11553277,-7.208717211319046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2SnTe3_relaxed.cif,-1.3156396,Gd2SnTe3,6.0,0.0
DiffCSP-gen,formula_HgSbBr4_relaxed.cif,0.9989698,-2.367967437348119,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgSbBr4_relaxed.cif,-0.6700977,HgSbBr4,2.0,1.0
DiffCSP-gen,formula_HfHC2NCl5F2_relaxed.cif,0.99890196,-0.5906760685529963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfHC2NCl5F2_relaxed.cif,-1.5912925,HfHC2NCl5F2,1.0833333333333333,0.2763853991962833
DiffCSP-gen,formula_FePd5_relaxed.cif,-0.00012752041,-9.915165130783536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FePd5_relaxed.cif,-0.081742875,FePd5,12.0,0.0
DiffCSP-gen,formula_GdCu3(SCl)3_relaxed.cif,0.9998617,-0.2048809460444615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCu3(SCl)3_relaxed.cif,-1.3125156,GdCu3(SCl)3,3.4,1.0198039027185568
DiffCSP-gen,formula_Hg7(GeO5)2_relaxed.cif,0.9986106,-0.0946365572895552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg7(GeO5)2_relaxed.cif,-1.0862492,Hg7(GeO5)2,2.0526315789473686,0.9444399181540191
DiffCSP-gen,formula_Hf5Zr(CuSn)5_relaxed.cif,5.7246536e-05,-0.4142405774731696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf5Zr(CuSn)5_relaxed.cif,-0.2670387,Hf5Zr(CuSn)5,4.4375,2.060605190229317
DiffCSP-gen,formula_GdIr_relaxed.cif,-8.5067004e-05,-0.6676594418731023,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdIr_relaxed.cif,-0.7923552,GdIr,8.0,0.0
DiffCSP-gen,formula_Gd2MgCr_relaxed.cif,-0.0013507903,-2.021644411958339,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2MgCr_relaxed.cif,0.30864355,Gd2MgCr,6.0,3.6742346141747673
DiffCSP-gen,formula_HfScAl10_relaxed.cif,6.810203e-05,-7.563620697677307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfScAl10_relaxed.cif,-0.299842,HfScAl10,11.5,0.8660254037844386
DiffCSP-gen,formula_HoSnGe_relaxed.cif,-0.00043376535,-1.0659750074655837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSnGe_relaxed.cif,-0.6076094,HoSnGe,4.666666666666667,0.4714045207910317
DiffCSP-gen,formula_FeNi3_relaxed.cif,0.00061349943,-8.797006826260035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeNi3_relaxed.cif,-0.05940199,FeNi3,12.0,0.0
DiffCSP-gen,formula_HgSb3F8_relaxed.cif,1.0024505,-0.5997997437917676,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgSb3F8_relaxed.cif,-2.3576798,HgSb3F8,1.5,0.7637626158259734
DiffCSP-gen,formula_HoSbS3_relaxed.cif,0.9998965,-0.8959966383501409,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSbS3_relaxed.cif,-1.4183497,HoSbS3,3.6,1.2
DiffCSP-gen,formula_HfNpTe4_relaxed.cif,0.0016237609,-0.6122298786885711,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfNpTe4_relaxed.cif,-0.541152,HfNpTe4,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Ho6Hf4Al5Ga_relaxed.cif,-0.00047225505,-0.1398794278784664,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho6Hf4Al5Ga_relaxed.cif,-0.33578867,Ho6Hf4Al5Ga,4.8125,1.4670868242881878
DiffCSP-gen,formula_HoUSiNi7_relaxed.cif,-0.0006090328,-0.011370377657484,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoUSiNi7_relaxed.cif,-0.47589588,HoUSiNi7,6.0,3.3166247903554
DiffCSP-gen,formula_H2CI3BrN7_relaxed.cif,0.8067583,-0.3743248290260491,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H2CI3BrN7_relaxed.cif,-0.2631185,H2CI3BrN7,1.1428571428571428,0.3499271061118826
DiffCSP-gen,formula_HoMgZn2_relaxed.cif,-0.0014552958,-5.8622366558362615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoMgZn2_relaxed.cif,-0.31125516,HoMgZn2,8.0,0.0
DiffCSP-gen,formula_Hf9Ni5_relaxed.cif,-0.0004005134,-1.86704138032246,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf9Ni5_relaxed.cif,-0.3406185,Hf9Ni5,3.2142857142857144,1.2058530725810095
DiffCSP-gen,formula_GaSiTc2_relaxed.cif,0.00072479993,-1.0920691654400408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaSiTc2_relaxed.cif,-0.3502995,GaSiTc2,8.0,0.0
DiffCSP-gen,formula_GdB2Rh3_relaxed.cif,-0.001317624,-2.51347821256704,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdB2Rh3_relaxed.cif,-0.69439304,GdB2Rh3,7.333333333333333,5.734883511361751
DiffCSP-gen,formula_I2O2F_relaxed.cif,0.9997171,-0.3638533494218992,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_I2O2F_relaxed.cif,-0.92235863,I2O2F,1.5,0.5
DiffCSP-gen,formula_HfMg2ScRu2_relaxed.cif,2.4225563e-05,-1.0507151356156117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMg2ScRu2_relaxed.cif,-0.44133547,HfMg2ScRu2,7.5,2.565800719723442
DiffCSP-gen,formula_Gd2Ge6Pt_relaxed.cif,-1.4528632e-05,-0.0039484424613551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Ge6Pt_relaxed.cif,-0.611325,Gd2Ge6Pt,5.555555555555555,3.022549001941209
DiffCSP-gen,formula_GaBiO3_relaxed.cif,0.998098,-0.1051209775591643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaBiO3_relaxed.cif,-1.9254675,GaBiO3,3.6,1.9595917942265426
DiffCSP-gen,formula_In3Co3Sn8PRu_relaxed.cif,0.0007350594,-0.5937996713990554,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In3Co3Sn8PRu_relaxed.cif,-0.14308506,In3Co3Sn8PRu,5.5625,1.9675095298371492
DiffCSP-gen,formula_Ga5Sn(SbS6)2_relaxed.cif,0.9990649,-1.4904376645649262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5Sn(SbS6)2_relaxed.cif,-0.872735,Ga5Sn(SbS6)2,3.2,1.0295630140987
DiffCSP-gen,formula_GdFe(CoSi)3_relaxed.cif,0.00016794354,-0.0516129537666122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdFe(CoSi)3_relaxed.cif,-0.62968135,GdFe(CoSi)3,6.0,4.0
DiffCSP-gen,formula_HoLuThMg_relaxed.cif,-0.00041307881,-0.557557519405852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoLuThMg_relaxed.cif,0.018891528,HoLuThMg,12.0,0.0
DiffCSP-gen,formula_HfTi3(MnGe)4_relaxed.cif,-0.0010578707,2.778286438188132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTi3(MnGe)4_relaxed.cif,-0.48381126,HfTi3(MnGe)4,6.666666666666667,1.5986105077709065
DiffCSP-gen,formula_Gd4Sn4PdPt_relaxed.cif,0.00020620227,-1.213179282102773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd4Sn4PdPt_relaxed.cif,-0.809402,Gd4Sn4PdPt,6.0,2.6832815729997477
DiffCSP-gen,formula_HoBi3O5_relaxed.cif,1.0006511,-1.6420227950396526,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoBi3O5_relaxed.cif,-2.157245,HoBi3O5,3.3333333333333335,0.6666666666666666
DiffCSP-gen,formula_H3Pb2SO8_relaxed.cif,0.99885523,-3.28792903849033,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3Pb2SO8_relaxed.cif,-1.5128407,H3Pb2SO8,1.6428571428571428,1.2309777099724346
DiffCSP-gen,formula_Ga5(SeCl)4_relaxed.cif,0.99848044,-0.2733309963599598,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5(SeCl)4_relaxed.cif,-1.1486927,Ga5(SeCl)4,2.230769230769231,1.049090899768143
DiffCSP-gen,formula_Ga3NiPt4_relaxed.cif,-0.00045360997,-0.010249808552299,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3NiPt4_relaxed.cif,-0.52747416,Ga3NiPt4,9.0,3.082207001484488
DiffCSP-gen,formula_GeClO2_relaxed.cif,1.0008967,-1.1663581520508377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeClO2_relaxed.cif,-1.5328317,GeClO2,1.8333333333333333,0.8975274678557508
DiffCSP-gen,formula_GaTe_relaxed.cif,0.102753885,-1.102365108300809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaTe_relaxed.cif,-0.23637697,GaTe,4.0,0.0
DiffCSP-gen,formula_GdPd3_relaxed.cif,-0.0007886775,-1.0415606017478149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdPd3_relaxed.cif,-0.84205675,GdPd3,12.0,0.0
DiffCSP-gen,formula_HfAlOsRh_relaxed.cif,-0.0008574426,-1.399503276605514e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAlOsRh_relaxed.cif,-0.8489032,HfAlOsRh,8.0,0.0
DiffCSP-gen,formula_Hf2FeNi3_relaxed.cif,-0.00036836788,-7.611829259598062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2FeNi3_relaxed.cif,-0.48035648,Hf2FeNi3,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Ga4O5_relaxed.cif,0.99991834,-1.3318677856344805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga4O5_relaxed.cif,-2.151508,Ga4O5,3.111111111111111,0.5665577237325317
DiffCSP-gen,formula_H8PtN2Cl5_relaxed.cif,1.0014224,-0.148842388336998,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H8PtN2Cl5_relaxed.cif,-0.8365494,H8PtN2Cl5,1.5,0.7905694150420949
DiffCSP-gen,formula_FeSi2(AgS4)2_relaxed.cif,0.99973106,-0.1414186034915678,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeSi2(AgS4)2_relaxed.cif,-0.6882291,FeSi2(AgS4)2,2.4615384615384617,1.277942132756627
DiffCSP-gen,formula_In2Cu2Ag2SnS7_relaxed.cif,1.0005147,-0.0406012773309088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2Cu2Ag2SnS7_relaxed.cif,-0.6254138,In2Cu2Ag2SnS7,3.142857142857143,1.355261854357877
DiffCSP-gen,formula_GaNi3C_relaxed.cif,-0.0008049458,-2.263473050123884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaNi3C_relaxed.cif,-0.14417715,GaNi3C,4.8,3.919183588453085
DiffCSP-gen,formula_Hf2Fe2Sn3Rh_relaxed.cif,-0.00022234023,-0.0404030399119953,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2Fe2Sn3Rh_relaxed.cif,-0.34552112,Hf2Fe2Sn3Rh,4.5,1.8708286933869707
DiffCSP-gen,formula_GdZnCd2SnPb(S3Cl2)2_relaxed.cif,0.9978728,-1.9329138911061567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdZnCd2SnPb(S3Cl2)2_relaxed.cif,-1.2425053,GdZnCd2SnPb(S3Cl2)2,3.0,1.8371173070873836
DiffCSP-gen,formula_Ho8CuSe3(SO)4_relaxed.cif,0.9999875,-1.6390355762087032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho8CuSe3(SO)4_relaxed.cif,-2.6238384,Ho8CuSe3(SO)4,2.8,1.5362291495737217
DiffCSP-gen,formula_H5CN_relaxed.cif,0.9992292,-0.1458684461102965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H5CN_relaxed.cif,-0.37082595,H5CN,1.4285714285714286,0.7284313590846836
DiffCSP-gen,formula_In(BiSe2)2_relaxed.cif,0.9955509,-0.6871213494168323,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In(BiSe2)2_relaxed.cif,-0.43330035,In(BiSe2)2,4.5,1.546886273407694
DiffCSP-gen,formula_Ga5S8_relaxed.cif,0.9986346,-0.1334027270826123,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5S8_relaxed.cif,-1.0252008,Ga5S8,3.230769230769231,1.049090899768143
DiffCSP-gen,formula_Ho2PBr2_relaxed.cif,-0.0022332445,-7.2617784029955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2PBr2_relaxed.cif,-1.9694006,Ho2PBr2,4.8,1.469693845669907
DiffCSP-gen,formula_HfTaPdRu_relaxed.cif,0.00028970465,-1.5806297983316353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTaPdRu_relaxed.cif,-0.5586269,HfTaPdRu,8.0,0.0
DiffCSP-gen,formula_Ho4Sn2Pd_relaxed.cif,0.0007368624,-1.3746699569215584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho4Sn2Pd_relaxed.cif,-0.7748382,Ho4Sn2Pd,6.0,3.1622776601683795
DiffCSP-gen,formula_GdO_relaxed.cif,-0.00062099844,-2.5539017241742694e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdO_relaxed.cif,-2.6164567,GdO,8.0,0.0
DiffCSP-gen,formula_GaPt3_relaxed.cif,-0.0009418614,-1.1286795108836412,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaPt3_relaxed.cif,-0.43243244,GaPt3,12.0,0.0
DiffCSP-gen,formula_HoInCo4_relaxed.cif,-0.0008836314,-8.652502718417623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoInCo4_relaxed.cif,-0.16141145,HoInCo4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_HoZn2_relaxed.cif,-0.0017252788,-2.953378970485532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoZn2_relaxed.cif,-0.39123482,HoZn2,6.0,4.242640687119285
DiffCSP-gen,formula_HoMgPt2_relaxed.cif,-0.0007898696,-8.881250445066875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoMgPt2_relaxed.cif,-1.0257642,HoMgPt2,8.0,0.0
DiffCSP-gen,formula_HfCl4_relaxed.cif,0.9987148,-0.1996237764615563,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCl4_relaxed.cif,-2.2994938,HfCl4,2.4,1.8547236990991407
DiffCSP-gen,formula_GdS_relaxed.cif,-0.0012846738,-1.054025017774256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdS_relaxed.cif,-2.3358426,GdS,6.0,0.0
DiffCSP-gen,formula_GdHg_relaxed.cif,-0.0017403848,-5.857828928992704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdHg_relaxed.cif,-0.56155276,GdHg,8.0,0.0
DiffCSP-gen,formula_Ga6HgP2S11_relaxed.cif,0.9980353,-1.003975607977608,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga6HgP2S11_relaxed.cif,-0.8156439,Ga6HgP2S11,2.45,0.8645808232895291
DiffCSP-gen,formula_In3AsO6_relaxed.cif,0.999248,-0.2045011045806883,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In3AsO6_relaxed.cif,-1.8782599,In3AsO6,3.1,1.6703293088490065
DiffCSP-gen,formula_Gd3Se4_relaxed.cif,-0.0012617446,-6.212091033393528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3Se4_relaxed.cif,-2.1537414,Gd3Se4,6.857142857142857,0.9897433186107871
DiffCSP-gen,formula_GaB2O7_relaxed.cif,0.9983388,-1.055975053446827,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaB2O7_relaxed.cif,-1.8322424,GaB2O7,1.7,1.004987562112089
DiffCSP-gen,formula_Ge5O11_relaxed.cif,1.0005405,-0.8547451398785885,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge5O11_relaxed.cif,-1.8139514,Ge5O11,2.5,1.0606601717798212
DiffCSP-gen,formula_HfMoC2_relaxed.cif,-0.0005442053,-1.3977091646635506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMoC2_relaxed.cif,-0.5604937,HfMoC2,6.0,0.0
DiffCSP-gen,formula_Hg3Br6Cl_relaxed.cif,1.0005784,-0.2329031969600537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg3Br6Cl_relaxed.cif,-0.6316799,Hg3Br6Cl,1.4,0.48989794855663565
DiffCSP-gen,formula_Ho8Ge7_relaxed.cif,-0.0006153807,-0.0181395496484884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho8Ge7_relaxed.cif,-0.8594631,Ho8Ge7,4.8,1.7587874611030558
DiffCSP-gen,formula_HoPbS2_relaxed.cif,0.99680316,-0.6834822250425225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoPbS2_relaxed.cif,-1.8121684,HoPbS2,3.5,1.8027756377319946
DiffCSP-gen,formula_HfGeRh2_relaxed.cif,-0.0003351085,-2.5808995547767606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGeRh2_relaxed.cif,-0.83019733,HfGeRh2,8.0,0.0
DiffCSP-gen,formula_Ga3Hg3Se14_relaxed.cif,0.99834335,-0.1064106785275186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3Hg3Se14_relaxed.cif,-0.48833832,Ga3Hg3Se14,2.5,0.7416198487095663
DiffCSP-gen,formula_HoInHgSb_relaxed.cif,-0.0015780479,-0.9823725380877868,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoInHgSb_relaxed.cif,-0.47477067,HoInHgSb,5.25,2.0463381929681126
DiffCSP-gen,formula_GdYNb2O6_relaxed.cif,0.00050293654,-3.358922001628595,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdYNb2O6_relaxed.cif,-3.1419284,GdYNb2O6,3.2,1.9390719429665317
DiffCSP-gen,formula_H2O_relaxed.cif,0.9985925,-1.0214708831088597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H2O_relaxed.cif,-1.370508,H2O,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_GdErCdS3_relaxed.cif,0.99835145,-0.0801825617797224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdErCdS3_relaxed.cif,-1.9630338,GdErCdS3,4.75,1.0103629710818451
DiffCSP-gen,formula_GeMoBr_relaxed.cif,-0.0002821386,-6.584395332741089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeMoBr_relaxed.cif,-0.50330675,GeMoBr,5.0,2.309401076758503
DiffCSP-gen,formula_Ge3W5_relaxed.cif,0.0009344779,-0.043466967102659,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge3W5_relaxed.cif,0.12427363,Ge3W5,6.875,1.4523687548277813
DiffCSP-gen,formula_HfCdNi4_relaxed.cif,-0.00084293634,-1.0539156281687545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCdNi4_relaxed.cif,-0.3355337,HfCdNi4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Ho3O4_relaxed.cif,1.0010945,-1.609868222996782e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3O4_relaxed.cif,-3.7735274,Ho3O4,5.142857142857143,0.8329931278350431
DiffCSP-gen,formula_In(GaCl2)3_relaxed.cif,0.9989693,-2.046352405362223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In(GaCl2)3_relaxed.cif,-1.345112,In(GaCl2)3,2.15,1.1521718621802912
DiffCSP-gen,formula_HoCd_relaxed.cif,-0.0016348287,-7.374224026411985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoCd_relaxed.cif,-0.27292764,HoCd,12.0,0.0
DiffCSP-gen,formula_HfAl13_relaxed.cif,0.00069122016,-1.228429890090727e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAl13_relaxed.cif,-0.13346371,HfAl13,12.0,0.0
DiffCSP-gen,formula_Gd(CuGe)2_relaxed.cif,-0.00016280264,-8.850546187491313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(CuGe)2_relaxed.cif,-0.5126797,Gd(CuGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_HgIO3_relaxed.cif,0.99886084,-0.6967018437939535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgIO3_relaxed.cif,-0.6776372,HgIO3,1.8,1.2083045973594573
DiffCSP-gen,formula_FeIr_relaxed.cif,-0.0006265007,-6.139872552648836e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeIr_relaxed.cif,-0.15624414,FeIr,12.0,0.0
DiffCSP-gen,formula_H11C2O3_relaxed.cif,0.9991648,-1.565908935741719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H11C2O3_relaxed.cif,-0.6412215,H11C2O3,1.25,0.75
DiffCSP-gen,formula_HfScN3_relaxed.cif,0.99914956,-5.171379007015052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfScN3_relaxed.cif,-1.4648764,HfScN3,3.2,2.039607805437114
DiffCSP-gen,formula_Hf2InAg(TeS)2_relaxed.cif,0.0002329722,-0.6044012150389814,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2InAg(TeS)2_relaxed.cif,-1.154558,Hf2InAg(TeS)2,4.875,2.0879116360612584
DiffCSP-gen,formula_Gd(NiGe)2_relaxed.cif,-0.00041180477,-9.921738439838557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(NiGe)2_relaxed.cif,-0.6784464,Gd(NiGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_GdGaO3_relaxed.cif,0.99812603,-6.825281339012105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdGaO3_relaxed.cif,-3.1211088,GdGaO3,3.2,1.5999999999999999
DiffCSP-gen,formula_HoTmInAg_relaxed.cif,-0.00019729882,-7.297092421455989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoTmInAg_relaxed.cif,-0.39092946,HoTmInAg,8.0,0.0
DiffCSP-gen,formula_H17Cl2O_relaxed.cif,1.0004258,-0.8290356832522552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H17Cl2O_relaxed.cif,-0.5057541,H17Cl2O,1.25,0.8874119674649424
DiffCSP-gen,formula_Ho2GaRu_relaxed.cif,-0.0010156147,-6.722643435491867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2GaRu_relaxed.cif,-0.5085,Ho2GaRu,8.0,0.0
DiffCSP-gen,formula_HgF2_relaxed.cif,1.000784,-0.9452644260700408,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgF2_relaxed.cif,-1.6828002,HgF2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_HoCoP_relaxed.cif,-0.0010909736,-1.2778198602375136e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoCoP_relaxed.cif,-1.0933948,HoCoP,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_Gd(SiIr)2_relaxed.cif,0.00042121857,-1.453639853698713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(SiIr)2_relaxed.cif,-1.062976,Gd(SiIr)2,6.8,4.621688003316537
DiffCSP-gen,formula_HfZnCr5FeCuSe8_relaxed.cif,0.0008354932,-0.1445771223048132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZnCr5FeCuSe8_relaxed.cif,-0.38589627,HfZnCr5FeCuSe8,5.352941176470588,1.1852612752711698
DiffCSP-gen,formula_I_relaxed.cif,0.9974655,-0.1117597895641399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_I_relaxed.cif,-0.2339392,I,1.7,0.45825756949558394
DiffCSP-gen,formula_HoLuCuPt_relaxed.cif,-0.0009160824,-0.8502088575246425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoLuCuPt_relaxed.cif,-0.8157295,HoLuCuPt,8.0,0.0
DiffCSP-gen,formula_Gd2MgAl(AsO6)2_relaxed.cif,0.99895215,-0.0752442016825753,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2MgAl(AsO6)2_relaxed.cif,-2.5805638,Gd2MgAl(AsO6)2,2.5,1.740051084818425
DiffCSP-gen,formula_Hf2CuPt_relaxed.cif,-0.0004793778,-1.3916582347253008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2CuPt_relaxed.cif,-0.7140329,Hf2CuPt,8.0,0.0
DiffCSP-gen,formula_Hf3Al3CoSi2_relaxed.cif,-0.00038359314,-1.5444482147144246e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3Al3CoSi2_relaxed.cif,-0.6629605,Hf3Al3CoSi2,6.666666666666667,1.699673171197595
DiffCSP-gen,formula_Gd3Zn3FeSb2_relaxed.cif,-0.0012479387,-0.0417952301020228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3Zn3FeSb2_relaxed.cif,-0.7439494,Gd3Zn3FeSb2,4.666666666666667,3.2998316455372216
DiffCSP-gen,formula_HfNb(Ga3W2)2_relaxed.cif,0.0013799891,-6.711989897141401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfNb(Ga3W2)2_relaxed.cif,-0.18220137,HfNb(Ga3W2)2,9.0,0.9128709291752769
DiffCSP-gen,formula_GaSe2O7_relaxed.cif,1.0005143,-4.283122802764479,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaSe2O7_relaxed.cif,-1.3499966,GaSe2O7,1.9,1.445683229480096
DiffCSP-gen,formula_HfZrTa2Si3Pt3C2_relaxed.cif,-0.00016987696,-2.4140618744489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZrTa2Si3Pt3C2_relaxed.cif,-0.6706933,HfZrTa2Si3Pt3C2,4.0,1.2909944487358056
DiffCSP-gen,formula_GaAg2GeS4_relaxed.cif,1.0006496,-1.7175579172156494,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAg2GeS4_relaxed.cif,-0.74526834,GaAg2GeS4,3.0,1.0
DiffCSP-gen,formula_GdBi_relaxed.cif,-0.00083136186,-5.396125392492794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdBi_relaxed.cif,-1.0518955,GdBi,6.0,0.0
DiffCSP-gen,formula_HfTiMn3Cu_relaxed.cif,-0.0012864582,-7.077287003150511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTiMn3Cu_relaxed.cif,-0.24972783,HfTiMn3Cu,8.833333333333334,4.099457958749615
DiffCSP-gen,formula_Ga2SnSe2S_relaxed.cif,1.0003282,-0.7531895069196348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2SnSe2S_relaxed.cif,-0.7947537,Ga2SnSe2S,2.8333333333333335,0.8975274678557507
DiffCSP-gen,formula_HfTiRh2_relaxed.cif,-0.0010188818,-0.8003549998305374,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTiRh2_relaxed.cif,-0.81447923,HfTiRh2,8.0,0.0
DiffCSP-gen,formula_Ga2Pd5_relaxed.cif,9.568781e-05,-7.576191082194046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2Pd5_relaxed.cif,-0.5237509,Ga2Pd5,6.571428571428571,1.6781914463529615
DiffCSP-gen,formula_GdMgZn2_relaxed.cif,-0.00074956194,-9.75925198021465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdMgZn2_relaxed.cif,-0.32062832,GdMgZn2,8.0,0.0
DiffCSP-gen,formula_GaH8SO10_relaxed.cif,0.99961686,-1.9964002700202463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaH8SO10_relaxed.cif,-1.4721979,GaH8SO10,1.5,0.9219544457292888
DiffCSP-gen,formula_H2O2_relaxed.cif,0.99853396,-1.7463003161732378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H2O2_relaxed.cif,-0.9458978,H2O2,1.2,0.4
DiffCSP-gen,formula_GaCu2S3Cl_relaxed.cif,0.99899495,-0.0266146763713364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCu2S3Cl_relaxed.cif,-0.87137103,GaCu2S3Cl,3.4285714285714284,0.7284313590846836
DiffCSP-gen,formula_In2S3_relaxed.cif,0.997668,-0.0758878354928035,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2S3_relaxed.cif,-0.9267967,In2S3,4.0,1.0954451150103321
DiffCSP-gen,formula_GaCo_relaxed.cif,-0.00040974468,-1.642919398698785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCo_relaxed.cif,-0.29655764,GaCo,8.0,0.0
DiffCSP-gen,formula_HfZrNi3Ge5Pt2_relaxed.cif,-0.00028341264,-0.910057991776686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZrNi3Ge5Pt2_relaxed.cif,-0.57386565,HfZrNi3Ge5Pt2,5.666666666666667,1.9720265943665387
DiffCSP-gen,formula_HfNiAgPt2_relaxed.cif,-0.0011357293,-1.1209280168043596,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfNiAgPt2_relaxed.cif,-0.6321673,HfNiAgPt2,9.4,0.48989794855663565
DiffCSP-gen,formula_GdUS2_relaxed.cif,-0.0011081062,-5.96285010595881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdUS2_relaxed.cif,-2.0138712,GdUS2,6.0,0.0
DiffCSP-gen,formula_HoSnPd_relaxed.cif,0.00057052076,-9.428595847431524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSnPd_relaxed.cif,-0.9112226,HoSnPd,6.333333333333333,3.299831645537222
DiffCSP-gen,formula_H13CN4_relaxed.cif,0.9991994,-0.758226938187929,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H13CN4_relaxed.cif,-0.37775534,H13CN4,1.3333333333333333,0.6666666666666666
DiffCSP-gen,formula_H9CO8_relaxed.cif,0.9987025,-3.685934863419543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9CO8_relaxed.cif,-1.2609433,H9CO8,1.2777777777777777,0.558326423395605
DiffCSP-gen,formula_Gd2CuS3_relaxed.cif,0.9970051,-1.5481454182414718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2CuS3_relaxed.cif,-1.9108087,Gd2CuS3,4.166666666666667,2.3392781412696997
DiffCSP-gen,formula_HoZnCuSi2_relaxed.cif,-0.0006874949,-0.5879912600540507,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoZnCuSi2_relaxed.cif,-0.44407165,HoZnCuSi2,4.4,0.7999999999999999
DiffCSP-gen,formula_Ho2SnPd4_relaxed.cif,7.0251524e-05,-0.0651184897258733,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2SnPd4_relaxed.cif,-0.9238399,Ho2SnPd4,7.857142857142857,1.8070158058105024
DiffCSP-gen,formula_GeTe6Rh_relaxed.cif,-0.000656981,-8.63079455755737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeTe6Rh_relaxed.cif,-0.5855969,GeTe6Rh,3.75,1.299038105676658
DiffCSP-gen,formula_GeBi2Te5_relaxed.cif,0.9945538,-1.0986289420970805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeBi2Te5_relaxed.cif,-0.15015459,GeBi2Te5,4.875,1.4523687548277813
DiffCSP-gen,formula_HgAu5S14_relaxed.cif,1.0003377,-0.0065194693796157,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgAu5S14_relaxed.cif,-0.3740582,HgAu5S14,1.6,0.7999999999999999
DiffCSP-gen,formula_HF2_relaxed.cif,1.0001085,-1.7680062511166714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HF2_relaxed.cif,-1.7238828,HF2,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_Ga6Se9S5_relaxed.cif,0.9982456,-0.1452737237039023,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga6Se9S5_relaxed.cif,-0.711133,Ga6Se9S5,2.55,0.9205976319760983
DiffCSP-gen,formula_FeMo_relaxed.cif,-0.0014104694,-1.2279883433754085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeMo_relaxed.cif,0.04385589,FeMo,8.0,0.0
DiffCSP-gen,formula_Ga5Pt13_relaxed.cif,-0.00091595575,-7.063475410707304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5Pt13_relaxed.cif,-0.42879415,Ga5Pt13,7.444444444444445,1.9499920860871385
DiffCSP-gen,formula_Hf5Al12Fe_relaxed.cif,-9.052083e-05,-1.0617788371558677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf5Al12Fe_relaxed.cif,-0.37033585,Hf5Al12Fe,6.555555555555555,4.044505494044732
DiffCSP-gen,formula_Gd(CoGe)2_relaxed.cif,-0.00034523755,-1.4542629345748297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(CoGe)2_relaxed.cif,-0.61737,Gd(CoGe)2,6.4,4.800000000000001
DiffCSP-gen,formula_GaAg3Se16_relaxed.cif,0.9981785,-0.0442799135827492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAg3Se16_relaxed.cif,-0.3948937,GaAg3Se16,2.05,1.0712142642814275
DiffCSP-gen,formula_Hf2ThSn13_relaxed.cif,0.00063567236,-0.4700715758688109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2ThSn13_relaxed.cif,-0.18743154,Hf2ThSn13,8.625,0.9270248108869579
DiffCSP-gen,formula_H6S3O11_relaxed.cif,0.9996501,-1.2370343047794887,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H6S3O11_relaxed.cif,-1.5592034,H6S3O11,1.6,0.9695359714832659
DiffCSP-gen,formula_HoAu2_relaxed.cif,0.00010544062,-0.5084447012161434,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoAu2_relaxed.cif,-0.79834807,HoAu2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_GaNiSn3_relaxed.cif,0.0012813471,-0.0253404588545529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaNiSn3_relaxed.cif,-0.13174106,GaNiSn3,2.7,1.004987562112089
DiffCSP-gen,formula_Hg3As(IO)3_relaxed.cif,1.0017223,-0.2604664350634211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg3As(IO)3_relaxed.cif,-0.75324583,Hg3As(IO)3,1.6,0.8
DiffCSP-gen,formula_H9S2O9_relaxed.cif,0.9996648,-1.5947658725611662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9S2O9_relaxed.cif,-1.4538759,H9S2O9,1.3,0.714142842854285
DiffCSP-gen,formula_Gd4Ga(SiRu)3_relaxed.cif,-0.00010456145,-0.1388506078505478,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd4Ga(SiRu)3_relaxed.cif,-0.7009381,Gd4Ga(SiRu)3,5.454545454545454,3.172714248475481
DiffCSP-gen,formula_H6IN_relaxed.cif,1.0006489,-0.0096553425437022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H6IN_relaxed.cif,-0.42739967,H6IN,1.75,1.299038105676658
DiffCSP-gen,formula_GaIr2W_relaxed.cif,4.5336783e-06,-2.3442873589561644,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaIr2W_relaxed.cif,-0.37504268,GaIr2W,12.0,0.0
DiffCSP-gen,formula_Ga2Fe(AsO3)4_relaxed.cif,0.9988719,-0.8111911044913586,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2Fe(AsO3)4_relaxed.cif,-1.8254461,Ga2Fe(AsO3)4,2.526315789473684,0.9930506454796425
DiffCSP-gen,formula_Ge_relaxed.cif,0.0022483617,-6.27102565270628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge_relaxed.cif,0.019685209,Ge,4.0,0.0
DiffCSP-gen,formula_GdYInCu_relaxed.cif,-0.0011277013,-0.3432964274636298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdYInCu_relaxed.cif,-0.35029498,GdYInCu,8.0,0.0
DiffCSP-gen,formula_HfPdPt2_relaxed.cif,-0.00061974674,-3.37833844245419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfPdPt2_relaxed.cif,-1.0542445,HfPdPt2,12.0,0.0
DiffCSP-gen,formula_FePt2Rh_relaxed.cif,-0.0009301752,-6.438559702241777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FePt2Rh_relaxed.cif,-0.14091215,FePt2Rh,12.0,0.0
DiffCSP-gen,formula_Gd2Co3Si3Ge_relaxed.cif,0.0007640049,-0.5346685927908766,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Co3Si3Ge_relaxed.cif,-0.7070005,Gd2Co3Si3Ge,5.777777777777778,4.0215469046341905
DiffCSP-gen,formula_FeRh3_relaxed.cif,-0.001341857,-0.2728961429182495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeRh3_relaxed.cif,-0.046254665,FeRh3,12.0,0.0
DiffCSP-gen,formula_HoErSb2_relaxed.cif,-0.001615867,-0.442394743294666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoErSb2_relaxed.cif,-0.8851479,HoErSb2,10.0,0.0
DiffCSP-gen,formula_Ge3Au2_relaxed.cif,0.0013723634,-0.027908793841166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge3Au2_relaxed.cif,0.08002211,Ge3Au2,4.8,0.6
DiffCSP-gen,formula_GdP2F9_relaxed.cif,1.0018349,-1.1457542096455011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdP2F9_relaxed.cif,-3.1134305,GdP2F9,1.8333333333333333,0.9860132971832695
DiffCSP-gen,formula_HfGa2Cu2PdPt2_relaxed.cif,-0.00082330406,-0.293934612958721,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGa2Cu2PdPt2_relaxed.cif,-0.62083757,HfGa2Cu2PdPt2,10.5,1.3228756555322954
DiffCSP-gen,formula_Ho(CoSi)2_relaxed.cif,0.00045691803,-1.184092973309005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho(CoSi)2_relaxed.cif,-0.79228246,Ho(CoSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_GaAg2F7_relaxed.cif,0.00032686442,-0.1633323185056615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAg2F7_relaxed.cif,-2.0303924,GaAg2F7,2.2,1.6
DiffCSP-gen,formula_GdSe_relaxed.cif,-0.001172483,7.132741367489567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSe_relaxed.cif,-2.1246166,GdSe,6.0,0.0
DiffCSP-gen,formula_Ga5Rh9_relaxed.cif,-0.0016174875,-6.490345406772502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5Rh9_relaxed.cif,-0.4874737,Ga5Rh9,11.0,1.4638501094227998
DiffCSP-gen,formula_H4O3_relaxed.cif,0.99877477,-1.4743851686417409,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H4O3_relaxed.cif,-1.0822054,H4O3,1.1428571428571428,0.3499271061118826
DiffCSP-gen,formula_GdHo2InS6_relaxed.cif,0.99992514,-0.1790902282329743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdHo2InS6_relaxed.cif,-2.0440469,GdHo2InS6,4.1,1.3
DiffCSP-gen,formula_GdErUAl13_relaxed.cif,-1.4398247e-05,-1.042321716420785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdErUAl13_relaxed.cif,-0.26103514,GdErUAl13,12.0,0.0
DiffCSP-gen,formula_GdTlSe2_relaxed.cif,1.0012088,-9.820229490193465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdTlSe2_relaxed.cif,-1.5006218,GdTlSe2,4.5,1.5
DiffCSP-gen,formula_Hg3Cl4_relaxed.cif,0.57876325,-0.2645801298142622,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg3Cl4_relaxed.cif,-0.8901752,Hg3Cl4,1.5714285714285714,1.2936264483053455
DiffCSP-gen,formula_GaAuO4_relaxed.cif,0.98129797,-2.7255189703219693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAuO4_relaxed.cif,-1.094464,GaAuO4,4.0,1.4142135623730951
DiffCSP-gen,formula_HS2(ClO7)2_relaxed.cif,0.9995587,-0.2538895671638139,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HS2(ClO7)2_relaxed.cif,-1.0595123,HS2(ClO7)2,1.4210526315789473,0.8775437895017404
DiffCSP-gen,formula_GePt2_relaxed.cif,0.00017035007,-0.1360577776692252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GePt2_relaxed.cif,-0.44279692,GePt2,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_Ga4Pt7Au_relaxed.cif,-0.0006636344,-0.0524630221007666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga4Pt7Au_relaxed.cif,-0.47339693,Ga4Pt7Au,5.916666666666667,2.059867849051379
DiffCSP-gen,formula_HoTlS2_relaxed.cif,1.0013009,-9.002576244703737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoTlS2_relaxed.cif,-1.8150222,HoTlS2,4.5,1.5
DiffCSP-gen,formula_Hf2Pt_relaxed.cif,-0.0008960441,-1.361015885334665,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2Pt_relaxed.cif,-0.8326628,Hf2Pt,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_H5N2_relaxed.cif,0.99870396,-1.023716678217021e-06,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H5N2_relaxed.cif,-0.49484608,H5N2,1.4285714285714286,0.7284313590846836
DiffCSP-gen,formula_HoRe2_relaxed.cif,-5.84051e-05,-6.65845695422406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoRe2_relaxed.cif,-0.23833081,HoRe2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_H13INClO4_relaxed.cif,0.998865,-0.234696124237639,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H13INClO4_relaxed.cif,-0.9679532,H13INClO4,1.35,0.7262919523166975
DiffCSP-gen,formula_Hf3Al_relaxed.cif,-0.00040916353,-6.178015543716749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3Al_relaxed.cif,-0.22799866,Hf3Al,12.0,0.0
DiffCSP-gen,formula_Hf3TaGa3Rh4_relaxed.cif,-0.00077532604,-1.2188564566511455,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3TaGa3Rh4_relaxed.cif,-0.7594061,Hf3TaGa3Rh4,6.7272727272727275,1.9112541856026035
DiffCSP-gen,formula_H11NO8_relaxed.cif,0.9992151,-0.9255249368372962,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H11NO8_relaxed.cif,-1.2885962,H11NO8,1.4,0.66332495807108
DiffCSP-gen,formula_GaNiRh2_relaxed.cif,-0.0015156046,-8.919698587221329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaNiRh2_relaxed.cif,-0.37604082,GaNiRh2,8.0,0.0
DiffCSP-gen,formula_GaGe(HO)8_relaxed.cif,0.99952054,-0.3516893546463095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaGe(HO)8_relaxed.cif,-1.5948828,GaGe(HO)8,1.5555555555555556,0.9558139185602919
DiffCSP-gen,formula_HoFe5_relaxed.cif,-0.0009160377,-1.1116678415884033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoFe5_relaxed.cif,-0.060737535,HoFe5,7.0,1.0
DiffCSP-gen,formula_H5SO7_relaxed.cif,0.9997426,-2.655284194749281,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H5SO7_relaxed.cif,-1.386996,H5SO7,1.3846153846153846,0.6249260311258431
DiffCSP-gen,formula_GdMoO3_relaxed.cif,0.99823666,-1.8471922572925293e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdMoO3_relaxed.cif,-2.9547403,GdMoO3,4.0,1.0954451150103321
DiffCSP-gen,formula_GeO2_relaxed.cif,1.0001736,-0.6811686162348967,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeO2_relaxed.cif,-2.0249295,GeO2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_Ge(PO4)2_relaxed.cif,0.2698849,-0.5729344567360217,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge(PO4)2_relaxed.cif,-2.01236,Ge(PO4)2,1.9090909090909092,1.504813214295168
DiffCSP-gen,formula_GdSi2_relaxed.cif,7.787347e-05,-1.0683853125153101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSi2_relaxed.cif,-0.5989493,GdSi2,6.0,4.242640687119285
DiffCSP-gen,formula_Ga10Au_relaxed.cif,-0.0008769892,-0.5681706675557828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga10Au_relaxed.cif,0.010191247,Ga10Au,8.727272727272727,3.7438655058134542
DiffCSP-gen,formula_GdMgTl_relaxed.cif,-0.00015729293,-0.5083032434884762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdMgTl_relaxed.cif,-0.28614616,GdMgTl,5.333333333333333,2.0548046676563256
DiffCSP-gen,formula_GdGaSi_relaxed.cif,0.00014851987,-8.410798357440506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdGaSi_relaxed.cif,-0.6750902,GdGaSi,6.0,4.242640687119285
DiffCSP-gen,formula_FeSe4O13_relaxed.cif,0.99915016,-0.2447250158694996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeSe4O13_relaxed.cif,-1.084808,FeSe4O13,1.7222222222222223,1.0437941237808852
DiffCSP-gen,formula_Ho2MgPt2_relaxed.cif,-0.00090760365,-7.220849530806317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2MgPt2_relaxed.cif,-1.0500458,Ho2MgPt2,6.8,1.9390719429665317
DiffCSP-gen,formula_Ho2MgSn2Ge_relaxed.cif,-0.0010895245,-0.0472084623902134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2MgSn2Ge_relaxed.cif,-0.579741,Ho2MgSn2Ge,8.333333333333334,2.4267032964268394
DiffCSP-gen,formula_Gd3Dy3(AlSe)4_relaxed.cif,0.0023117661,-0.6075816973105327,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3Dy3(AlSe)4_relaxed.cif,-1.3050573,Gd3Dy3(AlSe)4,2.9285714285714284,1.4374722712498649
DiffCSP-gen,formula_GaAsPO5_relaxed.cif,1.0001105,-2.2698754022115137,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAsPO5_relaxed.cif,-2.208796,GaAsPO5,2.0,1.0
DiffCSP-gen,formula_GdThI8_relaxed.cif,0.99736357,-0.0930683191711219,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdThI8_relaxed.cif,-1.5814513,GdThI8,2.4,1.8547236990991407
DiffCSP-gen,formula_Ho2Si3Pt11_relaxed.cif,-0.00038870797,-0.0584680876643223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2Si3Pt11_relaxed.cif,-0.84062064,Ho2Si3Pt11,2.9375,2.3040385738958453
DiffCSP-gen,formula_HoLuCdIn_relaxed.cif,-0.00079768524,-3.540126425116154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoLuCdIn_relaxed.cif,-0.36509722,HoLuCdIn,8.0,0.0
DiffCSP-gen,formula_HoTe_relaxed.cif,-0.0007036999,-7.31453737332645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoTe_relaxed.cif,-1.1441916,HoTe,8.0,0.0
DiffCSP-gen,formula_HfZn2P3_relaxed.cif,-0.0006920807,-6.948842597222611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZn2P3_relaxed.cif,-0.6173458,HfZn2P3,6.0,0.0
DiffCSP-gen,formula_In17Cu_relaxed.cif,-0.00076872855,-0.9142052386309092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In17Cu_relaxed.cif,-0.014261633,In17Cu,7.888888888888889,3.710179523792
DiffCSP-gen,formula_H4AuBr2O5_relaxed.cif,0.9973564,-0.834713279448687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H4AuBr2O5_relaxed.cif,-0.8217075,H4AuBr2O5,1.4166666666666667,0.6400954789890506
DiffCSP-gen,formula_Gd3In3CoPd2_relaxed.cif,-0.0006229691,-7.768065525057995e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3In3CoPd2_relaxed.cif,-0.6577676,Gd3In3CoPd2,7.666666666666667,2.9814239699997196
DiffCSP-gen,formula_Gd3Mg3GaTe2_relaxed.cif,-0.00115766,-7.7228503737833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3Mg3GaTe2_relaxed.cif,-0.91550756,Gd3Mg3GaTe2,6.333333333333333,3.197221015541813
DiffCSP-gen,formula_GaPd19_relaxed.cif,-0.00013617426,-9.19328277014114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaPd19_relaxed.cif,-0.15590559,GaPd19,12.0,0.0
DiffCSP-gen,formula_H15N4O_relaxed.cif,0.9988947,-0.2614822287858664,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H15N4O_relaxed.cif,-0.7167411,H15N4O,1.5,0.9219544457292888
DiffCSP-gen,formula_Gd2Al13SiPd3_relaxed.cif,5.3845346e-05,3.8630478004711094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Al13SiPd3_relaxed.cif,-0.42320296,Gd2Al13SiPd3,6.7368421052631575,3.7814241993023283
DiffCSP-gen,formula_Hg9Br5_relaxed.cif,1.0070657,-0.5196346741002337,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg9Br5_relaxed.cif,-0.33859503,Hg9Br5,2.857142857142857,0.9147320339189784
DiffCSP-gen,formula_Gd2TiAl2Pt7_relaxed.cif,-0.001056496,-0.3102617270249057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2TiAl2Pt7_relaxed.cif,-1.0510969,Gd2TiAl2Pt7,4.916666666666667,2.099933861392359
DiffCSP-gen,formula_Gd(AlN)3_relaxed.cif,1.001128,-2.181054106400836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(AlN)3_relaxed.cif,-1.0563761,Gd(AlN)3,2.7142857142857144,1.1605769149479943
DiffCSP-gen,formula_FePI2OF9_relaxed.cif,1.0009032,-0.1165314935975821,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FePI2OF9_relaxed.cif,-2.2706413,FePI2OF9,2.2857142857142856,1.3850513878332367
DiffCSP-gen,formula_HfTcGeRu_relaxed.cif,0.00021035224,-2.615085112421349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTcGeRu_relaxed.cif,-0.43395174,HfTcGeRu,8.0,0.0
DiffCSP-gen,formula_HfMn2Rh_relaxed.cif,-0.0023244321,-0.2846357902024318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMn2Rh_relaxed.cif,-0.34495556,HfMn2Rh,4.5,2.5
DiffCSP-gen,formula_HfMnCuNi_relaxed.cif,-0.0004319176,-0.1379287672557584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMnCuNi_relaxed.cif,-0.22699532,HfMnCuNi,12.0,0.0
DiffCSP-gen,formula_HoZrTcOs_relaxed.cif,-0.0004579313,-1.047274937629151e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoZrTcOs_relaxed.cif,-0.25042623,HoZrTcOs,8.0,0.0
DiffCSP-gen,formula_Ho3O5_relaxed.cif,1.0007484,-0.0774572536246169,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3O5_relaxed.cif,-3.7522418,Ho3O5,4.125,1.7633419974582356
DiffCSP-gen,formula_H6PdI4NO_relaxed.cif,0.9977498,-0.0867095649446124,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H6PdI4NO_relaxed.cif,-0.39376384,H6PdI4NO,1.3846153846153846,0.6249260311258431
DiffCSP-gen,formula_H7PdCl2OF9_relaxed.cif,1.0000392,-0.1657727341127298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H7PdCl2OF9_relaxed.cif,-1.5520002,H7PdCl2OF9,1.15,0.47696960070847283
DiffCSP-gen,formula_Gd2AgGe_relaxed.cif,0.00032108277,-1.0117130626081847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2AgGe_relaxed.cif,-0.5876099,Gd2AgGe,8.0,0.0
DiffCSP-gen,formula_Gd3GaC_relaxed.cif,-0.00030177087,-1.0615124932461115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3GaC_relaxed.cif,-0.3580268,Gd3GaC,4.8,3.919183588453085
DiffCSP-gen,formula_GaNi7_relaxed.cif,0.00015614927,-1.1543865429005381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaNi7_relaxed.cif,-0.08333337,GaNi7,12.0,0.0
DiffCSP-gen,formula_HfZrAl2_relaxed.cif,0.00042777508,-0.9888248588074152,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZrAl2_relaxed.cif,-0.4832202,HfZrAl2,12.0,0.0
DiffCSP-gen,formula_H11CN2_relaxed.cif,0.99988973,-0.1614655391045351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H11CN2_relaxed.cif,-0.68645215,H11CN2,1.5714285714285714,1.1157499537009508
DiffCSP-gen,formula_HoAl4Ru_relaxed.cif,-0.0004924461,-1.400742885269974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoAl4Ru_relaxed.cif,-0.5887756,HoAl4Ru,5.5,3.095695936834452
DiffCSP-gen,formula_GdIn3_relaxed.cif,-0.000114031136,-1.3433521330436944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdIn3_relaxed.cif,-0.4547566,GdIn3,8.0,0.0
DiffCSP-gen,formula_GdSn2_relaxed.cif,0.00067694485,-5.3382093971581394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSn2_relaxed.cif,-0.51253045,GdSn2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_Gd4MnCr3O12_relaxed.cif,0.99941945,7.617093479910353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd4MnCr3O12_relaxed.cif,-3.1408236,Gd4MnCr3O12,3.4,1.8000000000000003
DiffCSP-gen,formula_GdAg2Sb_relaxed.cif,-0.00020113587,-0.7404526436069192,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdAg2Sb_relaxed.cif,-0.41660568,GdAg2Sb,8.0,0.0
DiffCSP-gen,formula_Ho_relaxed.cif,-0.00095151365,-0.6718688126802465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho_relaxed.cif,0.019565329,Ho,12.0,0.0
DiffCSP-gen,formula_Ge4MoO10_relaxed.cif,0.99976766,-1.2442076126634778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge4MoO10_relaxed.cif,-2.0260997,Ge4MoO10,2.4,1.0832051206181281
DiffCSP-gen,formula_In2CuHgSeS3_relaxed.cif,0.9995867,-0.1364103651149953,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2CuHgSeS3_relaxed.cif,-0.7152319,In2CuHgSeS3,2.75,1.3919410907075054
DiffCSP-gen,formula_GdZn5_relaxed.cif,-0.0012340844,-0.555594743453533,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdZn5_relaxed.cif,-0.33802044,GdZn5,7.0,1.0
DiffCSP-gen,formula_H9C3O8_relaxed.cif,0.9977385,-0.8534070496353995,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9C3O8_relaxed.cif,-1.2782935,H9C3O8,1.3,0.5567764362830021
DiffCSP-gen,formula_GaO2_relaxed.cif,0.9986367,-0.6265536788893205,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaO2_relaxed.cif,-1.8196068,GaO2,2.8333333333333335,1.3017082793177757
DiffCSP-gen,formula_Ho6CoSb2_relaxed.cif,-0.00017602742,-5.6978084663914254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho6CoSb2_relaxed.cif,-0.6636137,Ho6CoSb2,6.333333333333333,3.197221015541813
DiffCSP-gen,formula_Gd2Ni2As_relaxed.cif,-0.0012831502,-8.896527912169347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Ni2As_relaxed.cif,-0.8143573,Gd2Ni2As,3.85,1.7399712641305316
DiffCSP-gen,formula_Hf2Al5Si2_relaxed.cif,4.412979e-05,-1.766724370445524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2Al5Si2_relaxed.cif,-0.37965828,Hf2Al5Si2,6.0,3.858612300930075
DiffCSP-gen,formula_Hf3O4_relaxed.cif,0.0014108643,-0.0434147184433818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3O4_relaxed.cif,-3.2135992,Hf3O4,4.5,1.0522085616183026
DiffCSP-gen,formula_GdFe(CuO2)6_relaxed.cif,-0.0021904334,-2.628321254794533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdFe(CuO2)6_relaxed.cif,-1.386373,GdFe(CuO2)6,4.2,2.1354156504062622
DiffCSP-gen,formula_Hg3S2_relaxed.cif,0.99982727,-0.0216320058829881,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg3S2_relaxed.cif,-0.31379586,Hg3S2,1.95,0.3840572873934304
DiffCSP-gen,formula_In2Ni8S9_relaxed.cif,-0.0016501024,-0.3388476683004394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2Ni8S9_relaxed.cif,-0.64542407,In2Ni8S9,4.0,0.7947194142390263
DiffCSP-gen,formula_H3NO6_relaxed.cif,0.9989164,-0.6071039488453153,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3NO6_relaxed.cif,-1.078083,H3NO6,1.4,0.8
DiffCSP-gen,formula_HC3O10_relaxed.cif,0.9977356,-0.6084319900169975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HC3O10_relaxed.cif,-1.2242081,HC3O10,1.3571428571428572,0.7178482586514923
DiffCSP-gen,formula_FeSi3I2_relaxed.cif,0.14171109,-0.250255699516186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeSi3I2_relaxed.cif,-0.106921256,FeSi3I2,2.8333333333333335,0.3726779962499649
DiffCSP-gen,formula_GaSe3_relaxed.cif,0.99820745,-0.1297906099320788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaSe3_relaxed.cif,-0.5450305,GaSe3,2.5833333333333335,0.8620067027323834
DiffCSP-gen,formula_GdCuS_relaxed.cif,-0.00043809414,-0.0726247805096153,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCuS_relaxed.cif,-1.3293098,GdCuS,4.666666666666667,2.357022603955158
DiffCSP-gen,formula_In2PSeS_relaxed.cif,-0.00054202974,-0.2677715459770809,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2PSeS_relaxed.cif,-0.60115945,In2PSeS,3.2,1.9390719429665317
DiffCSP-gen,formula_Ga2NiHgBi2PbO10_relaxed.cif,0.99781144,-0.162942071239295,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2NiHgBi2PbO10_relaxed.cif,-1.5469463,Ga2NiHgBi2PbO10,2.6470588235294117,1.3258150199511347
DiffCSP-gen,formula_HfTi2VS6_relaxed.cif,-3.6731362e-06,-1.478566301230181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTi2VS6_relaxed.cif,-1.7053665,HfTi2VS6,4.8,0.9797958971132713
DiffCSP-gen,formula_HoNiSb_relaxed.cif,-0.00096285343,-2.0076368586076505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoNiSb_relaxed.cif,-0.85863435,HoNiSb,6.0,4.242640687119285
DiffCSP-gen,formula_HfPdPb_relaxed.cif,-0.00076912716,-2.3858067886895435,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfPdPb_relaxed.cif,-0.40821868,HfPdPb,8.0,2.943920288775949
DiffCSP-gen,formula_Ho2CdNi2_relaxed.cif,-0.0010919496,-4.823239508496541e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2CdNi2_relaxed.cif,-0.46193334,Ho2CdNi2,3.6,2.244994432064365
DiffCSP-gen,formula_GaCo6Ge_relaxed.cif,-0.00046167523,-2.090832312054041e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCo6Ge_relaxed.cif,-0.046746954,GaCo6Ge,4.5,4.330127018922194
DiffCSP-gen,formula_HgPI6_relaxed.cif,0.99898493,-0.0263814589398887,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgPI6_relaxed.cif,-0.35987252,HgPI6,1.5,0.8660254037844386
DiffCSP-gen,formula_Ga6Co2Sn4Ge_relaxed.cif,0.00067093223,-9.790811741537689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga6Co2Sn4Ge_relaxed.cif,-0.17194791,Ga6Co2Sn4Ge,4.769230769230769,2.516219574430173
DiffCSP-gen,formula_In13Ni7_relaxed.cif,-0.00059882924,-0.0041817115819059,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In13Ni7_relaxed.cif,-0.12454197,In13Ni7,5.25,2.6052830940226053
DiffCSP-gen,formula_GdTlCdHg_relaxed.cif,-0.0013201013,-5.768981475398058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdTlCdHg_relaxed.cif,-0.3278399,GdTlCdHg,12.0,0.0
DiffCSP-gen,formula_Ho2AgPt3_relaxed.cif,-0.00039627403,-6.211788163691416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2AgPt3_relaxed.cif,-0.9816086,Ho2AgPt3,8.333333333333334,1.3743685418725535
DiffCSP-gen,formula_In2Au3S7_relaxed.cif,1.0003392,-0.0375912669830107,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2Au3S7_relaxed.cif,-0.5759844,In2Au3S7,2.8333333333333335,1.1426091000668408
DiffCSP-gen,formula_GeTe2_relaxed.cif,-0.00041327626,-2.041599692740803,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeTe2_relaxed.cif,-0.03431055,GeTe2,6.0,0.0
DiffCSP-gen,formula_Ga4(PbS2)5_relaxed.cif,0.99983144,-0.1459646715329221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga4(PbS2)5_relaxed.cif,-0.91910064,Ga4(PbS2)5,2.5789473684210527,1.0913916501751433
DiffCSP-gen,formula_GdTcCl8_relaxed.cif,1.0014514,-0.0431900095127001,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdTcCl8_relaxed.cif,-1.7460688,GdTcCl8,2.0,2.0
DiffCSP-gen,formula_GdBeAl_relaxed.cif,-0.000991404,-5.107310922010144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdBeAl_relaxed.cif,-0.29976928,GdBeAl,6.0,4.242640687119285
DiffCSP-gen,formula_HoHg3_relaxed.cif,-0.0012670197,-0.5009891942666339,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoHg3_relaxed.cif,-0.35087675,HoHg3,8.0,0.0
DiffCSP-gen,formula_H7N2_relaxed.cif,1.0005213,-0.4263409988337535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H7N2_relaxed.cif,-0.726377,H7N2,1.5555555555555556,1.0657403385139377
DiffCSP-gen,formula_Hg3PbS4_relaxed.cif,0.99862206,-0.3478762539667228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg3PbS4_relaxed.cif,-0.52423733,Hg3PbS4,2.25,1.479019945774904
DiffCSP-gen,formula_Ga2O3_relaxed.cif,0.9995258,-0.4235508683866598,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2O3_relaxed.cif,-2.273082,Ga2O3,3.3,0.9
DiffCSP-gen,formula_H10CO9_relaxed.cif,0.99870026,-1.0089875493493694,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H10CO9_relaxed.cif,-1.2182001,H10CO9,1.2,0.5099019513592785
DiffCSP-gen,formula_GdAl3_relaxed.cif,0.00031374022,-1.535562876884173e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdAl3_relaxed.cif,-0.43783367,GdAl3,10.5,0.8660254037844386
DiffCSP-gen,formula_H3N_relaxed.cif,0.9988731,-0.1456093341960624,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3N_relaxed.cif,-0.31150234,H3N,1.4,0.8
DiffCSP-gen,formula_Ho5ZnBi3_relaxed.cif,-0.0016540065,-6.1837714426303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho5ZnBi3_relaxed.cif,-0.6460864,Ho5ZnBi3,5.444444444444445,2.499382639822665
DiffCSP-gen,formula_HfMg2Al5_relaxed.cif,0.00023013353,-2.7867041347079007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMg2Al5_relaxed.cif,-0.1565674,HfMg2Al5,8.0,0.0
DiffCSP-gen,formula_Ga8CoPt6_relaxed.cif,-0.00025031343,-1.0936769130494823,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga8CoPt6_relaxed.cif,-0.5458432,Ga8CoPt6,6.266666666666667,1.4817407180595246
DiffCSP-gen,formula_GeP2HRh6_relaxed.cif,-0.0008025691,-0.6845695719625816,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeP2HRh6_relaxed.cif,-0.45026144,GeP2HRh6,3.6,1.8547236990991407
DiffCSP-gen,formula_GaSe2_relaxed.cif,0.9993738,-0.4124115851142588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaSe2_relaxed.cif,-0.62978256,GaSe2,2.6666666666666665,0.816496580927726
DiffCSP-gen,formula_Ge3AuSe7_relaxed.cif,0.9989805,-0.11036013837907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge3AuSe7_relaxed.cif,-0.20167455,Ge3AuSe7,2.5454545454545454,0.8907235428302466
DiffCSP-gen,formula_HoFe5B2_relaxed.cif,-0.0009573586,-2.051647394125363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoFe5B2_relaxed.cif,-0.2547788,HoFe5B2,4.375,3.8709656418005056
DiffCSP-gen,formula_In3Ge2Te7_relaxed.cif,1.0012695,-0.7335443507224717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In3Ge2Te7_relaxed.cif,-0.095853955,In3Ge2Te7,3.75,1.5343293866268306
DiffCSP-gen,formula_GdTaTe8_relaxed.cif,-0.0006605387,-1.0634452504061336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdTaTe8_relaxed.cif,-0.6444894,GdTaTe8,3.8,2.4
DiffCSP-gen,formula_In3AgSeS4_relaxed.cif,-0.012176059,-0.2500181697814559,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In3AgSeS4_relaxed.cif,-0.810609,In3AgSeS4,3.6666666666666665,1.5634719199411433
DiffCSP-gen,formula_Ge2Mo3_relaxed.cif,-0.00017940998,-0.9209894055276984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge2Mo3_relaxed.cif,-0.12821536,Ge2Mo3,6.4,1.6653327995729061
DiffCSP-gen,formula_GdSi2Pt3_relaxed.cif,0.00012687966,-2.382033237483256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSi2Pt3_relaxed.cif,-0.958887,GdSi2Pt3,9.0,4.123105625617661
DiffCSP-gen,formula_Ga5Bi2Se11_relaxed.cif,0.99964833,-1.9171961585327204,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5Bi2Se11_relaxed.cif,-0.70041513,Ga5Bi2Se11,2.3333333333333335,1.1055415967851334
DiffCSP-gen,formula_H7NCl2_relaxed.cif,1.0004232,-0.4850252254881745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H7NCl2_relaxed.cif,-0.62257665,H7NCl2,1.4,0.9165151389911679
DiffCSP-gen,formula_Hg4S3O11_relaxed.cif,0.9968045,-0.5155959777668611,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg4S3O11_relaxed.cif,-1.4003594,Hg4S3O11,1.4444444444444444,0.8958064164776166
DiffCSP-gen,formula_Gd5ReO12_relaxed.cif,-0.00059395656,7.67360773372695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd5ReO12_relaxed.cif,-3.3366249,Gd5ReO12,3.111111111111111,1.852592444503674
DiffCSP-gen,formula_Ho3In3Se8_relaxed.cif,0.999333,-0.0809954870024677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3In3Se8_relaxed.cif,-1.2021438,Ho3In3Se8,5.428571428571429,0.9035079029052514
DiffCSP-gen,formula_GdTl_relaxed.cif,-0.0008964576,-4.664506311517749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdTl_relaxed.cif,-0.42452058,GdTl,8.0,0.0
DiffCSP-gen,formula_Hg4O5_relaxed.cif,0.99085426,-0.2596524166684488,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg4O5_relaxed.cif,-0.5424566,Hg4O5,2.0555555555555554,0.6211299937499415
DiffCSP-gen,formula_GeSbRh2_relaxed.cif,0.0018320531,-0.5956828537490557,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeSbRh2_relaxed.cif,-0.43260112,GeSbRh2,4.0,0.7071067811865476
DiffCSP-gen,formula_HfScGe3BiPt5_relaxed.cif,-0.00047490746,-0.024478772135403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfScGe3BiPt5_relaxed.cif,-0.7354815,HfScGe3BiPt5,5.090909090909091,1.729663417312768
DiffCSP-gen,formula_Ga3SnPt7_relaxed.cif,-9.391457e-05,-0.6537255228196923,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3SnPt7_relaxed.cif,-0.4865332,Ga3SnPt7,5.454545454545454,1.6713433009863852
DiffCSP-gen,formula_HoThRu2_relaxed.cif,-0.00022214279,-4.34719197776704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoThRu2_relaxed.cif,-0.4345572,HoThRu2,8.0,0.0
DiffCSP-gen,formula_GdCoNi4_relaxed.cif,-0.0006598756,-1.856867253226702e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCoNi4_relaxed.cif,-0.28390855,GdCoNi4,7.0,1.0
DiffCSP-gen,formula_Gd2Cu5Si_relaxed.cif,-3.2499433e-05,-0.0338529276319356,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Cu5Si_relaxed.cif,-0.32499754,Gd2Cu5Si,7.0,1.7320508075688772
DiffCSP-gen,formula_Hf2GeAsPd3_relaxed.cif,0.00033919886,-0.026004728871166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2GeAsPd3_relaxed.cif,-0.7902409,Hf2GeAsPd3,7.285714285714286,1.979486637221574
DiffCSP-gen,formula_HoTlAg2_relaxed.cif,-0.0004065372,-7.167293205451798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoTlAg2_relaxed.cif,-0.27168077,HoTlAg2,8.0,0.0
DiffCSP-gen,formula_GeRh_relaxed.cif,3.7007034e-05,-1.0025053254387017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeRh_relaxed.cif,-0.5253425,GeRh,8.0,0.0
DiffCSP-gen,formula_Ho2MgGa_relaxed.cif,-0.00077524036,-3.5910373219989443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2MgGa_relaxed.cif,-0.35688734,Ho2MgGa,8.0,0.0
DiffCSP-gen,formula_Ho2TlHg_relaxed.cif,-0.0017562024,-6.606906961510968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2TlHg_relaxed.cif,-0.3893152,Ho2TlHg,8.0,0.0
DiffCSP-gen,formula_GaCoSiAuO8_relaxed.cif,3.2965094e-05,-0.0976592809557651,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCoSiAuO8_relaxed.cif,-1.6012911,GaCoSiAuO8,3.6666666666666665,1.5986105077709065
DiffCSP-gen,formula_HgGeS2_relaxed.cif,0.99869025,-0.3586399240034066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgGeS2_relaxed.cif,-0.5496311,HgGeS2,2.125,1.0532687216470449
DiffCSP-gen,formula_Ga7O11_relaxed.cif,1.0000318,-0.214579692339717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga7O11_relaxed.cif,-2.1600683,Ga7O11,3.2777777777777777,1.0957268290731124
DiffCSP-gen,formula_HoGe7Au6_relaxed.cif,0.0012894049,-0.0281959927236519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoGe7Au6_relaxed.cif,-0.1624362,HoGe7Au6,4.642857142857143,1.1088696211614302
DiffCSP-gen,formula_Gd2ZnSi_relaxed.cif,-0.0007773787,-0.626918105236776,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2ZnSi_relaxed.cif,-0.5443373,Gd2ZnSi,8.0,0.0
DiffCSP-gen,formula_GdIn5Rh_relaxed.cif,0.00032555684,-2.2869115964205253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdIn5Rh_relaxed.cif,-0.4186646,GdIn5Rh,6.285714285714286,3.9897828696482693
DiffCSP-gen,formula_HfCo3_relaxed.cif,-0.002268277,-1.1885873299545649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCo3_relaxed.cif,-0.314283,HfCo3,7.5,2.0615528128088303
DiffCSP-gen,formula_GdUCoSb4_relaxed.cif,-0.0008992627,-0.0231455385228675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdUCoSb4_relaxed.cif,-0.6436326,GdUCoSb4,5.571428571428571,3.3745748031479192
DiffCSP-gen,formula_H9SO9_relaxed.cif,0.9985155,-0.8510773103355401,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9SO9_relaxed.cif,-1.36222,H9SO9,1.4210526315789473,0.815364914991035
DiffCSP-gen,formula_Ge4Te5As7SeCl_relaxed.cif,0.9971734,-1.4801348379814352,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge4Te5As7SeCl_relaxed.cif,-0.1937287,Ge4Te5As7SeCl,2.8333333333333335,1.0137937550497031
DiffCSP-gen,formula_Ga3Se7_relaxed.cif,1.0074681,-0.4823471864609279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3Se7_relaxed.cif,-0.55561006,Ga3Se7,2.65,0.7262919523166975
DiffCSP-gen,formula_IF4_relaxed.cif,1.0014999,-0.5443993358575167,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_IF4_relaxed.cif,-1.8736019,IF4,1.6,1.2806248474865698
DiffCSP-gen,formula_GaSiO4_relaxed.cif,0.99951315,-0.3331504760513406,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaSiO4_relaxed.cif,-1.9031502,GaSiO4,2.0,1.4142135623730951
DiffCSP-gen,formula_GaH11O8_relaxed.cif,0.999329,-0.8646609607255918,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaH11O8_relaxed.cif,-1.3368498,GaH11O8,1.35,0.7262919523166975
DiffCSP-gen,formula_HfZrUNi7Pt6_relaxed.cif,-0.001046367,-0.6968233558425965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZrUNi7Pt6_relaxed.cif,-0.5812871,HfZrUNi7Pt6,8.4375,1.8016919131749467
DiffCSP-gen,formula_H4C2O9_relaxed.cif,0.9982172,-0.8113350557228087,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H4C2O9_relaxed.cif,-1.2379018,H4C2O9,1.3333333333333333,0.699205898780101
DiffCSP-gen,formula_Gd2IrRu_relaxed.cif,-0.0004041195,-5.6498131117617684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2IrRu_relaxed.cif,-0.5453054,Gd2IrRu,8.0,0.0
DiffCSP-gen,formula_GdZn2_relaxed.cif,-0.0011015013,-1.830761272916666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdZn2_relaxed.cif,-0.36841828,GdZn2,6.0,4.242640687119285
DiffCSP-gen,formula_Gd6Si13Ni_relaxed.cif,-0.00012776628,-1.1963353619962138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd6Si13Ni_relaxed.cif,-0.61282134,Gd6Si13Ni,4.7,2.6851443164195103
DiffCSP-gen,formula_FeRe(P2Rh)2_relaxed.cif,-0.00045389682,-0.1246683737601023,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeRe(P2Rh)2_relaxed.cif,-0.59587866,FeRe(P2Rh)2,5.25,1.0897247358851685
DiffCSP-gen,formula_HgH4CIN(ClO)2_relaxed.cif,0.99622965,-0.3292079891409737,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgH4CIN(ClO)2_relaxed.cif,-1.253803,HgH4CIN(ClO)2,1.4166666666666667,0.7592027982620247
DiffCSP-gen,formula_GdAgTe2_relaxed.cif,0.9983716,-8.087458937457416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdAgTe2_relaxed.cif,-1.1133007,GdAgTe2,6.0,0.0
DiffCSP-gen,formula_HfTiReRh_relaxed.cif,-0.0012090355,-6.736582872476932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTiReRh_relaxed.cif,-0.6545914,HfTiReRh,8.0,0.0
DiffCSP-gen,formula_Ga3CuAgSe9_relaxed.cif,0.99787354,-0.0267072253254754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3CuAgSe9_relaxed.cif,-0.46809414,Ga3CuAgSe9,2.9285714285714284,0.9609731462195507
DiffCSP-gen,formula_GaRe2Ni_relaxed.cif,-0.0021439344,-6.424995196760064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaRe2Ni_relaxed.cif,-0.08655961,GaRe2Ni,4.25,1.920286436967152
DiffCSP-gen,formula_Ho2ZnRh_relaxed.cif,-0.0011477843,-2.2352005748296923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2ZnRh_relaxed.cif,-0.62604207,Ho2ZnRh,8.0,0.0
DiffCSP-gen,formula_HoPdPt2_relaxed.cif,-0.00074134395,-6.376557852412753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoPdPt2_relaxed.cif,-0.9921696,HoPdPt2,12.0,0.0
DiffCSP-gen,formula_HoAlRu2_relaxed.cif,-0.0010471717,-8.705382332954117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoAlRu2_relaxed.cif,-0.5005082,HoAlRu2,8.0,0.0
DiffCSP-gen,formula_GeSbS3_relaxed.cif,0.9988613,-1.3681015071862936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeSbS3_relaxed.cif,-0.5932179,GeSbS3,2.7,1.004987562112089
DiffCSP-gen,formula_Hg2Se13S5_relaxed.cif,0.9991696,-0.0461686400945321,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg2Se13S5_relaxed.cif,-0.3795128,Hg2Se13S5,1.95,0.864580823289529
DiffCSP-gen,formula_HoNiAs_relaxed.cif,-0.0014339648,-6.68112351579381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoNiAs_relaxed.cif,-1.033812,HoNiAs,5.333333333333333,2.0548046676563256
DiffCSP-gen,formula_H9I(OF)4_relaxed.cif,0.9988309,-0.6879477841502223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9I(OF)4_relaxed.cif,-1.5054694,H9I(OF)4,1.3333333333333333,0.5773502691896257
DiffCSP-gen,formula_HfZrGa2_relaxed.cif,-0.000203792,-1.0733105322742153e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZrGa2_relaxed.cif,-0.5542939,HfZrGa2,12.0,0.0
DiffCSP-gen,formula_HfCrRhSe6_relaxed.cif,-0.009106126,-0.0586063544334906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCrRhSe6_relaxed.cif,-1.0377542,HfCrRhSe6,4.0,1.4142135623730951
DiffCSP-gen,formula_HfTh(AgTe)2_relaxed.cif,0.0016203821,-0.968184193877832,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTh(AgTe)2_relaxed.cif,-0.7167251,HfTh(AgTe)2,6.5,1.8929694486000912
DiffCSP-gen,formula_GdAgAu2_relaxed.cif,0.00026875362,-0.3329642466021495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdAgAu2_relaxed.cif,-0.59979427,GdAgAu2,11.0,0.7071067811865476
DiffCSP-gen,formula_HoNiBC_relaxed.cif,-0.0006494373,3.7459301291971375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoNiBC_relaxed.cif,-0.5138929,HoNiBC,2.75,1.7853571071357126
DiffCSP-gen,formula_Hg3Sb3Cl10_relaxed.cif,1.0015349,-0.3759568578430093,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg3Sb3Cl10_relaxed.cif,-1.1052562,Hg3Sb3Cl10,1.625,0.8569568250501305
DiffCSP-gen,formula_HfAl6_relaxed.cif,0.0010121539,-1.421614815992531e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAl6_relaxed.cif,-0.26623696,HfAl6,11.714285714285714,0.45175395145262565
DiffCSP-gen,formula_HoAl2Si_relaxed.cif,0.00058473274,-1.5147156623481554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoAl2Si_relaxed.cif,-0.49594733,HoAl2Si,6.75,2.48746859276655
DiffCSP-gen,formula_HfAlPdRh_relaxed.cif,2.7034432e-05,-4.3941697152950536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAlPdRh_relaxed.cif,-0.96782386,HfAlPdRh,8.0,0.0
DiffCSP-gen,formula_HfGa2Pd_relaxed.cif,0.00017075986,-7.889310962971112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGa2Pd_relaxed.cif,-0.6365978,HfGa2Pd,6.0,1.0
DiffCSP-gen,formula_In13Au7_relaxed.cif,0.00010638684,-4.4673130501330374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In13Au7_relaxed.cif,-0.17345878,In13Au7,5.1,1.6703293088490065
DiffCSP-gen,formula_GaAg2Ge2Se5_relaxed.cif,0.31611648,-0.5679986825942032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAg2Ge2Se5_relaxed.cif,-0.31848037,GaAg2Ge2Se5,3.1,0.7000000000000001
DiffCSP-gen,formula_Hg7Te(BrCl)6_relaxed.cif,1.000088,-0.1314140153198723,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg7Te(BrCl)6_relaxed.cif,-0.8016287,Hg7Te(BrCl)6,1.7,1.7349351572897473
DiffCSP-gen,formula_HoErRh2_relaxed.cif,-0.00085381046,-4.6515679777642464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoErRh2_relaxed.cif,-0.93099606,HoErRh2,8.0,0.0
DiffCSP-gen,formula_HoTmZnTc_relaxed.cif,-0.00105213,-5.486900720016936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoTmZnTc_relaxed.cif,-0.17961846,HoTmZnTc,8.0,0.0
DiffCSP-gen,formula_Ho2GaAg9_relaxed.cif,-0.0010376088,1.877622367999025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2GaAg9_relaxed.cif,-0.21184954,Ho2GaAg9,9.833333333333334,1.3437096247164249
DiffCSP-gen,formula_Ga3FeSe16_relaxed.cif,0.9991162,-0.1371639597693037,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3FeSe16_relaxed.cif,-0.4537653,Ga3FeSe16,2.6,0.9165151389911679
DiffCSP-gen,formula_GdF3_relaxed.cif,1.000116,-3.4272668698421054,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdF3_relaxed.cif,-4.30352,GdF3,3.0,1.224744871391589
DiffCSP-gen,formula_In3Pd_relaxed.cif,-0.00093155354,-0.7381164305567843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In3Pd_relaxed.cif,-0.26628473,In3Pd,7.0,3.3166247903554
DiffCSP-gen,formula_GdCdAg_relaxed.cif,-0.00012363866,-7.824580485482577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCdAg_relaxed.cif,-0.3161712,GdCdAg,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Hg2Cl3_relaxed.cif,0.003231462,-0.6588541594328555,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg2Cl3_relaxed.cif,-0.91654336,Hg2Cl3,2.2,2.6381811916545836
DiffCSP-gen,formula_GdNi5_relaxed.cif,-0.0006128475,-3.0102308751268905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdNi5_relaxed.cif,-0.30601263,GdNi5,7.0,1.0
DiffCSP-gen,formula_HfTc_relaxed.cif,-4.2233616e-05,-7.543377745540988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTc_relaxed.cif,-0.5553361,HfTc,8.0,0.0
DiffCSP-gen,formula_Ho2SeO2_relaxed.cif,1.0002573,-1.1924633633917124e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2SeO2_relaxed.cif,-3.4577346,Ho2SeO2,4.4,0.7999999999999999
DiffCSP-gen,formula_HfIr_relaxed.cif,-0.00033373013,-2.0162320228347954,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfIr_relaxed.cif,-0.9580494,HfIr,8.0,0.0
DiffCSP-gen,formula_HfGe_relaxed.cif,-0.0005474165,-0.0552650887696098,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGe_relaxed.cif,-0.5109234,HfGe,9.333333333333334,0.9428090415820634
DiffCSP-gen,formula_Hf2MnH6_relaxed.cif,-0.00069967285,-3.911090042636018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2MnH6_relaxed.cif,-0.48527423,Hf2MnH6,6.222222222222222,4.540625942600566
DiffCSP-gen,formula_H13N4Cl_relaxed.cif,0.9992082,-0.565723002766078,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H13N4Cl_relaxed.cif,-0.6449414,H13N4Cl,1.5,0.9574271077563381
DiffCSP-gen,formula_HoCuAgAu_relaxed.cif,0.00021906942,3.8789280419704283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoCuAgAu_relaxed.cif,-0.43321317,HoCuAgAu,7.75,1.6393596310755
DiffCSP-gen,formula_Gd5Sb9_relaxed.cif,-0.00075573474,-0.0281014664965416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd5Sb9_relaxed.cif,-0.9186696,Gd5Sb9,5.357142857142857,2.021567385440701
DiffCSP-gen,formula_GaFeO3_relaxed.cif,0.99634683,-0.1361386950593788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaFeO3_relaxed.cif,-2.0295582,GaFeO3,4.8,0.9797958971132713
DiffCSP-gen,formula_H9SO8_relaxed.cif,0.99924564,-3.7435017259542542,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9SO8_relaxed.cif,-1.4946868,H9SO8,1.5,0.7637626158259734
DiffCSP-gen,formula_GdPb3(SeCl3)2_relaxed.cif,1.0006483,-0.487161037146022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdPb3(SeCl3)2_relaxed.cif,-1.6548986,GdPb3(SeCl3)2,3.8333333333333335,1.8633899812498245
DiffCSP-gen,formula_Gd2TeO2_relaxed.cif,1.0012654,-1.0979320083333295,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2TeO2_relaxed.cif,-3.2000499,Gd2TeO2,6.4,4.800000000000001
DiffCSP-gen,formula_Ho6Zn2SiAs4_relaxed.cif,0.0003495589,-0.0508370985170509,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho6Zn2SiAs4_relaxed.cif,-1.0410789,Ho6Zn2SiAs4,4.615384615384615,1.4955555457864294
DiffCSP-gen,formula_Hg7Br10_relaxed.cif,0.99925876,-0.0834598721257226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg7Br10_relaxed.cif,-0.7084522,Hg7Br10,2.235294117647059,2.532829428424822
DiffCSP-gen,formula_In4Au_relaxed.cif,-0.00014542043,-0.1073521085522939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In4Au_relaxed.cif,-0.11795062,In4Au,4.9,2.4062418831031933
DiffCSP-gen,formula_Gd2CdHg_relaxed.cif,-0.0009132363,-6.363716122713369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2CdHg_relaxed.cif,-0.4674363,Gd2CdHg,8.0,0.0
DiffCSP-gen,formula_HfNp(TeAs)2_relaxed.cif,-0.0010390431,-0.0212344694662968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfNp(TeAs)2_relaxed.cif,-0.7941681,HfNp(TeAs)2,7.0,1.4142135623730951
DiffCSP-gen,formula_HfAlZn3Ni5_relaxed.cif,0.0007267818,-2.355759603793221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAlZn3Ni5_relaxed.cif,-0.3159243,HfAlZn3Ni5,8.6,1.854723699099141
DiffCSP-gen,formula_HfGe2_relaxed.cif,-0.0006496571,-4.5424132061006376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGe2_relaxed.cif,-0.482094,HfGe2,7.333333333333333,0.9428090415820634
DiffCSP-gen,formula_Gd5Hg3_relaxed.cif,-0.0021813065,-4.8536361320976886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd5Hg3_relaxed.cif,-0.43461803,Gd5Hg3,8.0,2.6457513110645907
DiffCSP-gen,formula_H11(NCl)2_relaxed.cif,1.0003555,-0.594041953631633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H11(NCl)2_relaxed.cif,-0.56744635,H11(NCl)2,1.3333333333333333,0.8692269873603532
DiffCSP-gen,formula_Ge3Se5_relaxed.cif,1.0004046,-0.1092117213627966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge3Se5_relaxed.cif,-0.22756785,Ge3Se5,2.5,0.8660254037844386
DiffCSP-gen,formula_GdSiPt_relaxed.cif,-0.00012857467,-1.5427038878117957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSiPt_relaxed.cif,-1.1756302,GdSiPt,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_HoS_relaxed.cif,-0.0028072558,-0.2213832300760607,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoS_relaxed.cif,-2.2400663,HoS,6.0,0.0
DiffCSP-gen,formula_GdAlPd_relaxed.cif,-6.7893416e-05,-2.0045761441302177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdAlPd_relaxed.cif,-0.8388306,GdAlPd,6.0,4.242640687119285
DiffCSP-gen,formula_HoCrCdFe3_relaxed.cif,0.00016396865,-0.0539861752170485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoCrCdFe3_relaxed.cif,0.032617196,HoCrCdFe3,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Hf5Se11_relaxed.cif,0.999027,-0.0530979065729453,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf5Se11_relaxed.cif,-1.582905,Hf5Se11,3.375,1.5360257159305635
DiffCSP-gen,formula_HfAlCu2(AgS5)2_relaxed.cif,0.007900879,-0.0568109265441976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAlCu2(AgS5)2_relaxed.cif,-0.84897625,HfAlCu2(AgS5)2,2.875,1.4523687548277813
DiffCSP-gen,formula_HfCdRu2_relaxed.cif,-0.0020343028,-4.612319741789481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCdRu2_relaxed.cif,-0.3427666,HfCdRu2,8.0,0.0
DiffCSP-gen,formula_HfZnCu7Ge3_relaxed.cif,-0.0010777898,-5.829510366047279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZnCu7Ge3_relaxed.cif,-0.1440152,HfZnCu7Ge3,11.833333333333334,0.5527707983925667
DiffCSP-gen,formula_GaCu3(ClO2)2_relaxed.cif,0.00015014783,-0.468429867969956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCu3(ClO2)2_relaxed.cif,-1.2694613,GaCu3(ClO2)2,2.9,1.044030650891055
DiffCSP-gen,formula_Hf2SeS_relaxed.cif,-0.0007369891,-2.626720257182893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2SeS_relaxed.cif,-1.5869735,Hf2SeS,4.5,1.5
DiffCSP-gen,formula_Ho(CrS2)2_relaxed.cif,0.33625183,-1.51943717658432e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho(CrS2)2_relaxed.cif,-1.4835415,Ho(CrS2)2,4.285714285714286,1.4846149779161808
DiffCSP-gen,formula_HoCo3B2_relaxed.cif,-0.0013903081,-0.5616354922889835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoCo3B2_relaxed.cif,-0.50394535,HoCo3B2,7.333333333333333,5.734883511361751
DiffCSP-gen,formula_HfFe2_relaxed.cif,-0.00086636096,-9.21478160236656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfFe2_relaxed.cif,-0.3562816,HfFe2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_H8O7_relaxed.cif,0.9986683,-2.33102216375333,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H8O7_relaxed.cif,-1.1529776,H8O7,1.3333333333333333,0.47140452079103173
DiffCSP-gen,formula_Ga5CoNi5Pt_relaxed.cif,-0.0005937591,-0.9486519697505978,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5CoNi5Pt_relaxed.cif,-0.35441053,Ga5CoNi5Pt,6.666666666666667,1.178511301977579
DiffCSP-gen,formula_GdInPd2_relaxed.cif,-6.6384673e-06,-0.8490260166802007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdInPd2_relaxed.cif,-0.7796786,GdInPd2,8.0,0.0
DiffCSP-gen,formula_HfAgGe_relaxed.cif,0.00015176088,-8.024357358150724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAgGe_relaxed.cif,-0.334207,HfAgGe,5.333333333333333,2.0548046676563256
DiffCSP-gen,formula_Ho2AgRu_relaxed.cif,-7.649511e-05,-8.937621200928146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2AgRu_relaxed.cif,-0.34882146,Ho2AgRu,8.0,0.0
DiffCSP-gen,formula_Ga7Ni3_relaxed.cif,-0.001827456,-1.089956566296804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga7Ni3_relaxed.cif,-0.264164,Ga7Ni3,5.1,2.095232683975696
DiffCSP-gen,formula_In2Ga5Sn4Au3_relaxed.cif,0.00066598505,-0.5140473475399127,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2Ga5Sn4Au3_relaxed.cif,-0.08528298,In2Ga5Sn4Au3,5.928571428571429,1.6241167144145818
DiffCSP-gen,formula_HC3_relaxed.cif,0.99839485,-0.4078884281045831,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HC3_relaxed.cif,0.31071028,HC3,1.0,0.0
DiffCSP-gen,formula_HfRh_relaxed.cif,-0.0010031462,-0.4585298853278839,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfRh_relaxed.cif,-0.8973794,HfRh,8.0,0.0
DiffCSP-gen,formula_Gd3In3NiPd2_relaxed.cif,-0.0006094128,-8.410773567916108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3In3NiPd2_relaxed.cif,-0.71627676,Gd3In3NiPd2,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_GdSiIr_relaxed.cif,0.00061983615,-2.9145528019988763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSiIr_relaxed.cif,-0.99572253,GdSiIr,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_HfUAl4_relaxed.cif,0.0011706948,-7.576359064807004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfUAl4_relaxed.cif,-0.27698237,HfUAl4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_GdHg2Au_relaxed.cif,-0.0014303215,-0.4838391565942949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdHg2Au_relaxed.cif,-0.46130678,GdHg2Au,8.0,0.0
DiffCSP-gen,formula_Ga3Au_relaxed.cif,-0.00046267733,-1.3613188059563075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3Au_relaxed.cif,0.0384984,Ga3Au,12.0,0.0
DiffCSP-gen,formula_Ho3Mg_relaxed.cif,-0.0011457913,-1.2838300846450217,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3Mg_relaxed.cif,0.015660226,Ho3Mg,12.0,0.0
DiffCSP-gen,formula_In2AgBi_relaxed.cif,0.0010824241,-0.5683767919914057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2AgBi_relaxed.cif,-0.021635816,In2AgBi,6.0,1.224744871391589
DiffCSP-gen,formula_Ho2Ge3_relaxed.cif,-0.0011619404,1.0459718658078353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2Ge3_relaxed.cif,-0.7406293,Ho2Ge3,4.6,2.8
DiffCSP-gen,formula_Hf2UCrFeSb2S7_relaxed.cif,0.0006144792,-0.1469077901175703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2UCrFeSb2S7_relaxed.cif,-1.3346133,Hf2UCrFeSb2S7,3.2142857142857144,1.6552328894652095
DiffCSP-gen,formula_GdCuSi_relaxed.cif,0.00054899976,-0.794584804741781,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCuSi_relaxed.cif,-0.6038911,GdCuSi,6.0,4.242640687119285
DiffCSP-gen,formula_HoZnAg2_relaxed.cif,-0.00078332797,-0.4727024471262278,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoZnAg2_relaxed.cif,-0.30193403,HoZnAg2,8.0,0.0
DiffCSP-gen,formula_H10IN3_relaxed.cif,0.99892974,-0.0874728093140394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H10IN3_relaxed.cif,-0.5578023,H10IN3,1.7142857142857142,1.1605769149479943
DiffCSP-gen,formula_HoSbAs_relaxed.cif,-0.0035505407,-0.546396033744714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSbAs_relaxed.cif,-0.96624017,HoSbAs,4.666666666666667,0.4714045207910317
DiffCSP-gen,formula_GeCl3_relaxed.cif,1.0012553,-0.3712463086904106,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeCl3_relaxed.cif,-1.3847183,GeCl3,1.5,1.0
DiffCSP-gen,formula_HN4O13_relaxed.cif,0.9991025,-0.5836601660100245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HN4O13_relaxed.cif,-0.7219118,HN4O13,1.4444444444444444,0.8958064164776166
DiffCSP-gen,formula_Ho3CoCu2Si2Ni_relaxed.cif,-0.00015299767,-0.0575936958768841,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3CoCu2Si2Ni_relaxed.cif,-0.5724994,Ho3CoCu2Si2Ni,5.666666666666667,3.431876713662333
DiffCSP-gen,formula_GaCl2_relaxed.cif,0.99835896,-7.773105674780073,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCl2_relaxed.cif,-1.5557988,GaCl2,2.6666666666666665,0.9428090415820635
DiffCSP-gen,formula_GaIr3_relaxed.cif,-0.0011932552,-1.09157238654398,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaIr3_relaxed.cif,-0.21225786,GaIr3,12.0,0.0
DiffCSP-gen,formula_In_relaxed.cif,-0.00075307116,-0.0382929840538751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In_relaxed.cif,0.018599927,In,12.0,0.0
DiffCSP-gen,formula_GdSn3(AsPt2)2_relaxed.cif,0.0007978417,-0.2486995045399948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSn3(AsPt2)2_relaxed.cif,-0.7054522,GdSn3(AsPt2)2,5.1,1.374772708486752
DiffCSP-gen,formula_GdYZn2_relaxed.cif,-0.0012866482,-9.652016096212497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdYZn2_relaxed.cif,-0.3571656,GdYZn2,8.0,0.0
DiffCSP-gen,formula_H2F3_relaxed.cif,0.9993113,-2.1381994959305297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H2F3_relaxed.cif,-1.5789284,H2F3,1.05,0.21794494717703367
DiffCSP-gen,formula_GaPd18_relaxed.cif,-7.621199e-05,-8.60431357782645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaPd18_relaxed.cif,-0.13951865,GaPd18,11.0,1.5217718205053643
DiffCSP-gen,formula_HfAs_relaxed.cif,-0.0007576756,-2.2979170333119066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAs_relaxed.cif,-0.7465923,HfAs,8.0,0.0
DiffCSP-gen,formula_GaIrOsW_relaxed.cif,0.00028235093,-1.3830784874364574,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaIrOsW_relaxed.cif,-0.25752687,GaIrOsW,12.0,0.0
DiffCSP-gen,formula_GePd_relaxed.cif,0.00054450333,-7.872258308634003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GePd_relaxed.cif,-0.45633104,GePd,6.5,1.6072751268321592
DiffCSP-gen,formula_GeC4O15_relaxed.cif,0.99811983,-0.9132879453027108,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeC4O15_relaxed.cif,-1.1381234,GeC4O15,1.2,0.5099019513592785
DiffCSP-gen,formula_HfCu4Pd_relaxed.cif,-0.00050146505,-1.3154072959404178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCu4Pd_relaxed.cif,-0.31133705,HfCu4Pd,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_GdClO_relaxed.cif,0.99742424,-1.002241876517397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdClO_relaxed.cif,-3.4834454,GdClO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_HoAlNi_relaxed.cif,-0.000963144,-8.626757962504289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoAlNi_relaxed.cif,-0.5987273,HoAlNi,4.0,0.816496580927726
DiffCSP-gen,formula_Ho3Cl7_relaxed.cif,1.0006299,-0.0355220781827316,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3Cl7_relaxed.cif,-2.5591075,Ho3Cl7,3.55,1.5644487847162016
DiffCSP-gen,formula_FeSe3_relaxed.cif,-0.0005510859,-3.921477876505256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeSe3_relaxed.cif,-0.35523093,FeSe3,2.25,1.3919410907075054
DiffCSP-gen,formula_Ho3TlN_relaxed.cif,-0.0003713034,-1.402019811136299e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3TlN_relaxed.cif,-0.96119595,Ho3TlN,4.8,3.919183588453085
DiffCSP-gen,formula_HoMg3_relaxed.cif,-0.0008126199,-1.1816362435893069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoMg3_relaxed.cif,-0.03489566,HoMg3,12.0,0.0
DiffCSP-gen,formula_GaCo5NiMoSe6_relaxed.cif,-0.0013701506,-0.2477940052943039,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCo5NiMoSe6_relaxed.cif,-0.24115384,GaCo5NiMoSe6,4.642857142857143,0.9715336077668173
DiffCSP-gen,formula_HfCu_relaxed.cif,-0.00030178204,-0.4709648508362463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCu_relaxed.cif,-0.20258628,HfCu,8.0,0.0
DiffCSP-gen,formula_Hf2AlCo3_relaxed.cif,-0.00050488114,-1.562206036342368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2AlCo3_relaxed.cif,-0.54069394,Hf2AlCo3,8.333333333333334,3.2998316455372216
DiffCSP-gen,formula_HoSi2Ni_relaxed.cif,-0.00038971007,-0.3270274527000105,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSi2Ni_relaxed.cif,-0.79012,HoSi2Ni,6.0,4.636809247747852
DiffCSP-gen,formula_In(Sn4Pd3)2_relaxed.cif,0.0004558228,-0.6367846775432603,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In(Sn4Pd3)2_relaxed.cif,-0.4086547,In(Sn4Pd3)2,5.333333333333333,1.8499249234015478
DiffCSP-gen,formula_HoAlPd_relaxed.cif,-2.4501234e-05,-8.075358337353059e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoAlPd_relaxed.cif,-0.884907,HoAlPd,5.0,0.816496580927726
DiffCSP-gen,formula_Hf3Ni_relaxed.cif,5.8226287e-05,-5.7797822012253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3Ni_relaxed.cif,-0.24969284,Hf3Ni,7.0,3.3166247903554
DiffCSP-gen,formula_H4C3O11_relaxed.cif,0.99811864,-0.3424466424353348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H4C3O11_relaxed.cif,-1.1504896,H4C3O11,1.3333333333333333,0.6666666666666666
DiffCSP-gen,formula_Ho13Au_relaxed.cif,-0.00062665343,-0.042033413494594,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho13Au_relaxed.cif,-0.08456643,Ho13Au,4.571428571428571,3.8119040183218096
DiffCSP-gen,formula_GaAs2H4O9_relaxed.cif,0.9992633,-1.070051802366179,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAs2H4O9_relaxed.cif,-1.5828109,GaAs2H4O9,1.875,1.165922381636102
DiffCSP-gen,formula_In13Au_relaxed.cif,-0.0006524548,-0.3504042766427938,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In13Au_relaxed.cif,-0.095100395,In13Au,6.142857142857143,2.695423180587601
DiffCSP-gen,formula_Ga8Se11S_relaxed.cif,0.9993199,-0.1109560033848943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga8Se11S_relaxed.cif,-0.78515077,Ga8Se11S,3.15,0.7262919523166976
DiffCSP-gen,formula_GdSO_relaxed.cif,0.9993415,-2.115391370613908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSO_relaxed.cif,-2.8514814,GdSO,4.333333333333333,0.4714045207910317
DiffCSP-gen,formula_HfN_relaxed.cif,0.0011242852,-0.067726300154299,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfN_relaxed.cif,-1.7523593,HfN,4.0,0.0
DiffCSP-gen,formula_H3Pb2C2O7_relaxed.cif,0.9983021,-6.984760162642676,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3Pb2C2O7_relaxed.cif,-1.5100443,H3Pb2C2O7,1.5,0.9063269671749657
DiffCSP-gen,formula_HoFeGe_relaxed.cif,-0.001128532,-8.100403986036716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoFeGe_relaxed.cif,-0.5450816,HoFeGe,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_GaFeBH3S10_relaxed.cif,0.9997748,-0.8357017879806401,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaFeBH3S10_relaxed.cif,-0.5944138,GaFeBH3S10,1.9375,1.4347800354061246
DiffCSP-gen,formula_Gd2C2Se_relaxed.cif,0.000172548,-0.2099721155070223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2C2Se_relaxed.cif,-1.0228,Gd2C2Se,3.0,1.8973665961010275
DiffCSP-gen,formula_HoTe2_relaxed.cif,0.00044443086,-0.7769606167569917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoTe2_relaxed.cif,-1.174968,HoTe2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_HgF_relaxed.cif,0.0027204715,-5.30408121697645,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgF_relaxed.cif,-1.2112685,HgF,6.0,0.0
DiffCSP-gen,formula_Gd3Cl7_relaxed.cif,1.0002586,-0.6115976620781562,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3Cl7_relaxed.cif,-2.4974902,Gd3Cl7,4.4,1.9595917942265424
DiffCSP-gen,formula_H5O4_relaxed.cif,0.9989331,-2.2501083968899613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H5O4_relaxed.cif,-1.0569601,H5O4,1.4444444444444444,0.6849348892187752
DiffCSP-gen,formula_H13INO5_relaxed.cif,0.9979423,-0.5911011939051092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H13INO5_relaxed.cif,-1.1287595,H13INO5,1.45,0.6689544080129827
DiffCSP-gen,formula_HfUCN_relaxed.cif,-0.0009037778,-0.0898369247528044,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfUCN_relaxed.cif,-1.2281237,HfUCN,6.0,0.0
DiffCSP-gen,formula_HgSe_relaxed.cif,-0.0013251826,-0.3247831937998038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgSe_relaxed.cif,-0.13895607,HgSe,4.0,0.0
DiffCSP-gen,formula_GdInPb_relaxed.cif,0.0005868301,-6.51368426176373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdInPb_relaxed.cif,-0.46803278,GdInPb,10.0,2.943920288775949
DiffCSP-gen,formula_GdCoB5_relaxed.cif,-0.0013555884,-0.0653620515832051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCoB5_relaxed.cif,-0.55011976,GdCoB5,5.0,5.1269595556932455
DiffCSP-gen,formula_In(SbI3)2_relaxed.cif,0.9970957,-0.5009875476493166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In(SbI3)2_relaxed.cif,-0.45220295,In(SbI3)2,2.888888888888889,1.286204100310025
DiffCSP-gen,formula_HoPb_relaxed.cif,-0.00053198636,-2.2361598966964603e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoPb_relaxed.cif,-0.50965047,HoPb,4.0,0.0
DiffCSP-gen,formula_HgP5O11_relaxed.cif,0.99857163,-2.7628412933214634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgP5O11_relaxed.cif,-2.2754037,HgP5O11,2.176470588235294,0.9226110083151837
DiffCSP-gen,formula_ICl3F16_relaxed.cif,1.000949,-0.5649972632582784,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_ICl3F16_relaxed.cif,-1.2952291,ICl3F16,1.6,1.2806248474865698
DiffCSP-gen,formula_GaFeSn2Pt11_relaxed.cif,-0.00048172474,-6.894291528902991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaFeSn2Pt11_relaxed.cif,-0.33617577,GaFeSn2Pt11,11.2,0.653197264742181
DiffCSP-gen,formula_Gd2WO5_relaxed.cif,1.0001147,-2.153065285046452e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2WO5_relaxed.cif,-3.235851,Gd2WO5,3.125,2.4206145913796355
DiffCSP-gen,formula_FeIr(OF2)2_relaxed.cif,0.9982221,-1.4868305934654984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeIr(OF2)2_relaxed.cif,-1.8581831,FeIr(OF2)2,3.0,1.7320508075688772
DiffCSP-gen,formula_Ga4FeTcGePt7W_relaxed.cif,0.00038227066,-0.0253253089680688,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga4FeTcGePt7W_relaxed.cif,-0.4765457,Ga4FeTcGePt7W,7.4,0.8
DiffCSP-gen,formula_In3Pd7_relaxed.cif,-0.0013243519,-6.409490390088981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In3Pd7_relaxed.cif,-0.48121664,In3Pd7,11.5,0.6708203932499369
DiffCSP-gen,formula_GaTe2_relaxed.cif,0.0028087944,-1.2718098397246378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaTe2_relaxed.cif,-0.31140107,GaTe2,4.0,1.4142135623730951
DiffCSP-gen,formula_GdMgMnCu_relaxed.cif,-0.0011837222,-0.8000940302621462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdMgMnCu_relaxed.cif,-0.021926537,GdMgMnCu,5.5,2.0615528128088303
DiffCSP-gen,formula_Ga3AsO7F2_relaxed.cif,0.9996201,-1.24101348324265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3AsO7F2_relaxed.cif,-2.0132027,Ga3AsO7F2,2.4615384615384617,1.5499570522776833
DiffCSP-gen,formula_HfSi2Rh_relaxed.cif,0.00044309348,-1.2475381057614354,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfSi2Rh_relaxed.cif,-0.8610251,HfSi2Rh,7.0,1.0
DiffCSP-gen,formula_HoMg2Ag_relaxed.cif,-0.0002541393,-0.7039041771799732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoMg2Ag_relaxed.cif,-0.14169699,HoMg2Ag,8.0,0.0
DiffCSP-gen,formula_Ga3Ag_relaxed.cif,-0.0013665259,-0.6176151442220018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3Ag_relaxed.cif,0.11563179,Ga3Ag,12.0,0.0
DiffCSP-gen,formula_H11(NO)3_relaxed.cif,0.9982151,-0.286629816597312,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H11(NO)3_relaxed.cif,-0.888754,H11(NO)3,1.3529411764705883,0.7624400821656306
DiffCSP-gen,formula_GdIn(CuS4)2_relaxed.cif,-0.020546608,-0.4561368100719964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdIn(CuS4)2_relaxed.cif,-0.9877603,GdIn(CuS4)2,3.0,1.7795130420052185
DiffCSP-gen,formula_GdAl2Ni3_relaxed.cif,-0.0003367737,-1.4454389290109234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdAl2Ni3_relaxed.cif,-0.5920372,GdAl2Ni3,9.0,4.123105625617661
DiffCSP-gen,formula_Ga5Pt_relaxed.cif,-0.00035842136,-0.0884629199434206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5Pt_relaxed.cif,-0.32643524,Ga5Pt,6.666666666666667,2.357022603955158
DiffCSP-gen,formula_H14CN4_relaxed.cif,1.0001477,-0.356678887089163,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H14CN4_relaxed.cif,-0.35811746,H14CN4,1.4210526315789473,0.8775437895017404
DiffCSP-gen,formula_Hg5S4_relaxed.cif,1.0001456,-0.2917831571168015,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg5S4_relaxed.cif,-0.35348147,Hg5S4,2.111111111111111,0.3142696805273545
DiffCSP-gen,formula_GdGa2Ni_relaxed.cif,-0.0015978292,-8.611153362452926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdGa2Ni_relaxed.cif,-0.6599263,GdGa2Ni,5.25,1.299038105676658
DiffCSP-gen,formula_GdIn2Ni_relaxed.cif,-0.00041557476,-4.094305975082235e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdIn2Ni_relaxed.cif,-0.43922704,GdIn2Ni,4.75,1.7853571071357126
DiffCSP-gen,formula_H11O6F_relaxed.cif,0.9985609,-1.5864253292465325,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H11O6F_relaxed.cif,-1.2985694,H11O6F,1.3333333333333333,0.5773502691896257
DiffCSP-gen,formula_GdVO3_relaxed.cif,0.99976957,-9.110502012901477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdVO3_relaxed.cif,-3.2852182,GdVO3,3.2,1.5999999999999999
DiffCSP-gen,formula_HfNbFeRu_relaxed.cif,2.5629997e-05,-1.0090736449917257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfNbFeRu_relaxed.cif,-0.40088618,HfNbFeRu,8.0,0.0
DiffCSP-gen,formula_Hf2VReSi2_relaxed.cif,0.0002870895,-0.0513683498132741,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2VReSi2_relaxed.cif,-0.76434505,Hf2VReSi2,6.0,1.0
DiffCSP-gen,formula_H2CNO4_relaxed.cif,0.99830925,-1.9357736071525768,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H2CNO4_relaxed.cif,-1.1024804,H2CNO4,1.25,0.6614378277661477
DiffCSP-gen,formula_Ho2TlCdCuBiSbS9_relaxed.cif,0.99995565,-0.8994382699628417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2TlCdCuBiSbS9_relaxed.cif,-1.1560183,Ho2TlCdCuBiSbS9,2.9375,1.3905372163304368
DiffCSP-gen,formula_HfNiSn_relaxed.cif,0.0004722327,-5.300335840525152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfNiSn_relaxed.cif,-0.53278387,HfNiSn,4.0,0.816496580927726
DiffCSP-gen,formula_HfInRh2_relaxed.cif,-0.0012087524,-1.0820239725853792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfInRh2_relaxed.cif,-0.77380705,HfInRh2,8.0,0.0
DiffCSP-gen,formula_H7Pt(IN)2_relaxed.cif,0.9982332,-0.2639257186323879,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H7Pt(IN)2_relaxed.cif,-0.45561448,H7Pt(IN)2,1.9166666666666667,1.1873172373979173
DiffCSP-gen,formula_HfAsHO5_relaxed.cif,0.9980928,-0.8137644313250446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAsHO5_relaxed.cif,-2.4592004,HfAsHO5,2.0,1.8027756377319946
DiffCSP-gen,formula_Ho2GaAg_relaxed.cif,-0.00022388995,-7.761593933919555e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2GaAg_relaxed.cif,-0.4666992,Ho2GaAg,8.0,0.0
DiffCSP-gen,formula_Gd2Ga12Co5_relaxed.cif,-0.00045545027,-2.145859579660548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Ga12Co5_relaxed.cif,-0.4279547,Gd2Ga12Co5,6.842105263157895,2.109206832580408
DiffCSP-gen,formula_H3Pd2O5_relaxed.cif,-0.0017346516,-0.2265297414281823,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3Pd2O5_relaxed.cif,-1.0271692,H3Pd2O5,2.1,1.57797338380595
DiffCSP-gen,formula_Ga3Pd_relaxed.cif,-2.9537827e-05,-1.1391445571170369,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3Pd_relaxed.cif,-0.31775007,Ga3Pd,12.0,0.0
DiffCSP-gen,formula_Ho5Cu6Ge2P3_relaxed.cif,-0.00063352287,-0.0177050846030676,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho5Cu6Ge2P3_relaxed.cif,-0.80163336,Ho5Cu6Ge2P3,4.375,2.2603926650031405
DiffCSP-gen,formula_In2TcPt_relaxed.cif,-0.0010235235,7.192469889816476e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2TcPt_relaxed.cif,-0.037803352,In2TcPt,8.0,0.0
DiffCSP-gen,formula_Gd3Ho_relaxed.cif,-0.0005414188,-6.937367389458224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3Ho_relaxed.cif,0.015154943,Gd3Ho,12.0,0.0
DiffCSP-gen,formula_Ho(CoGe)2_relaxed.cif,-8.909404e-05,-1.0679280879481765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho(CoGe)2_relaxed.cif,-0.6210943,Ho(CoGe)2,6.4,4.800000000000001
DiffCSP-gen,formula_Hg2HN4O13_relaxed.cif,0.99714494,-0.9414154585686902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg2HN4O13_relaxed.cif,-0.79154885,Hg2HN4O13,1.55,0.8046738469715541
DiffCSP-gen,formula_Gd3Si_relaxed.cif,-0.00015646964,-0.4268197976096232,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3Si_relaxed.cif,-0.19336227,Gd3Si,12.0,0.0
DiffCSP-gen,formula_Hf3In2S5_relaxed.cif,-0.0008484274,-1.0814114192891775,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3In2S5_relaxed.cif,-1.57363,Hf3In2S5,4.1,1.2609520212918492
DiffCSP-gen,formula_Hf6Al4Cu2Si2Ir_relaxed.cif,-0.00017491728,-0.0144964098518432,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf6Al4Cu2Si2Ir_relaxed.cif,-0.6226826,Hf6Al4Cu2Si2Ir,4.133333333333334,1.9618585292749546
DiffCSP-gen,formula_Ga3Ni2Pd7_relaxed.cif,-0.00032472238,-1.17399631904911e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3Ni2Pd7_relaxed.cif,-0.45419833,Ga3Ni2Pd7,7.666666666666667,1.4907119849998596
DiffCSP-gen,formula_H5IrO6_relaxed.cif,0.004657328,-4.611641037607283,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H5IrO6_relaxed.cif,-1.1250757,H5IrO6,1.5,0.6454972243679028
DiffCSP-gen,formula_Hg4I5_relaxed.cif,0.2910952,-0.0520435849242101,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg4I5_relaxed.cif,-0.4019974,Hg4I5,2.3333333333333335,1.0540925533894596
DiffCSP-gen,formula_Ho2Cu3Si_relaxed.cif,-0.00040939078,-0.7481005382930898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2Cu3Si_relaxed.cif,-0.47053844,Ho2Cu3Si,6.0,4.242640687119285
DiffCSP-gen,formula_HoAl2_relaxed.cif,0.00015899912,-8.18045053328422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoAl2_relaxed.cif,-0.47514415,HoAl2,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_Ho4CuSe6S_relaxed.cif,1.0011778,-0.1317192459917818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho4CuSe6S_relaxed.cif,-1.749929,Ho4CuSe6S,4.166666666666667,1.950783318453271
DiffCSP-gen,formula_GePt6_relaxed.cif,-0.00061366335,-8.001366664897009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GePt6_relaxed.cif,-0.16092786,GePt6,9.714285714285714,2.710523708715754
DiffCSP-gen,formula_HoSi2_relaxed.cif,-8.27536e-05,-0.3517201585411537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSi2_relaxed.cif,-0.56823385,HoSi2,6.0,4.242640687119285
DiffCSP-gen,formula_Ge5Rh7_relaxed.cif,0.00013418496,-0.0193757372724499,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge5Rh7_relaxed.cif,-0.46238086,Ge5Rh7,5.0,1.0
DiffCSP-gen,formula_HfTiPd2_relaxed.cif,-0.00017596781,-2.9877546912641974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTiPd2_relaxed.cif,-0.6218617,HfTiPd2,9.0,1.7320508075688772
DiffCSP-gen,formula_GaSiRu2_relaxed.cif,-0.00041291118,-1.322718775942957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaSiRu2_relaxed.cif,-0.51848584,GaSiRu2,8.0,0.0
DiffCSP-gen,formula_HoUO4_relaxed.cif,0.9972054,-3.34887064819713,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoUO4_relaxed.cif,-3.9446356,HoUO4,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_GdMgSi_relaxed.cif,-0.0011970326,-6.360682867720254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdMgSi_relaxed.cif,-0.55175376,GdMgSi,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Ho2InRh2_relaxed.cif,-0.0005449243,-7.871325614842692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2InRh2_relaxed.cif,-0.8404819,Ho2InRh2,6.8,1.9390719429665317
DiffCSP-gen,formula_GdAgGe_relaxed.cif,0.00048355758,-0.3953333257158907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdAgGe_relaxed.cif,-0.6003304,GdAgGe,6.0,4.242640687119285
DiffCSP-gen,formula_Ga2(PSe)3_relaxed.cif,0.9994347,-0.0477537994175079,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2(PSe)3_relaxed.cif,-0.14055574,Ga2(PSe)3,2.5,0.9354143466934853
DiffCSP-gen,formula_Ho2AlCd_relaxed.cif,-0.000925716,-4.95549245063268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2AlCd_relaxed.cif,-0.3331408,Ho2AlCd,8.0,0.0
DiffCSP-gen,formula_HfAgSbS_relaxed.cif,0.0009300746,-0.0563427315318484,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAgSbS_relaxed.cif,-0.9218441,HfAgSbS,5.25,1.299038105676658
DiffCSP-gen,formula_Ga3(SeCl2)2_relaxed.cif,0.9986925,-0.3312885194502263,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3(SeCl2)2_relaxed.cif,-1.3072435,Ga3(SeCl2)2,2.2222222222222223,1.030402055055078
DiffCSP-gen,formula_GdErTl2_relaxed.cif,-0.00046257302,-3.4050602995920445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdErTl2_relaxed.cif,-0.33962643,GdErTl2,12.0,0.0
DiffCSP-gen,formula_Ho5Mg_relaxed.cif,-0.0019092299,-0.1615610738809908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho5Mg_relaxed.cif,0.010188311,Ho5Mg,12.0,0.0
DiffCSP-gen,formula_Ho3Co7Sn4_relaxed.cif,-6.325543e-06,-1.068732375631714e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3Co7Sn4_relaxed.cif,-0.33961266,Ho3Co7Sn4,4.857142857142857,0.9897433186107871
DiffCSP-gen,formula_Ge4O9_relaxed.cif,1.001295,-0.5770112376815372,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge4O9_relaxed.cif,-1.7664114,Ge4O9,2.4615384615384617,1.08240363688233
DiffCSP-gen,formula_HfCr(InS2)4_relaxed.cif,0.99901557,-1.7437809181230626,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCr(InS2)4_relaxed.cif,-1.108005,HfCr(InS2)4,4.285714285714286,1.4846149779161808
DiffCSP-gen,formula_FeTe2_relaxed.cif,0.00065443665,-7.061545798433429e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeTe2_relaxed.cif,0.20352,FeTe2,4.0,1.4142135623730951
DiffCSP-gen,formula_HfCrB2C_relaxed.cif,-0.0016602799,-0.1552042737209336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCrB2C_relaxed.cif,-0.59876066,HfCrB2C,3.6,2.4166091947189146
DiffCSP-gen,formula_Ho2Tl2FeSiSe7S_relaxed.cif,0.9988948,-0.2325658745049486,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2Tl2FeSiSe7S_relaxed.cif,-1.1452677,Ho2Tl2FeSiSe7S,3.0714285714285716,1.7510929531616088
DiffCSP-gen,formula_GaFe3_relaxed.cif,-0.0011523813,-9.149550801393221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaFe3_relaxed.cif,-0.09013343,GaFe3,9.5,0.5
DiffCSP-gen,formula_Hf2AlGa2Sn4Pd2Au_relaxed.cif,0.00093090907,-0.5188081160043841,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2AlGa2Sn4Pd2Au_relaxed.cif,-0.42709193,Hf2AlGa2Sn4Pd2Au,4.916666666666667,2.6601482832520613
DiffCSP-gen,formula_GdAu2Cl7_relaxed.cif,0.99993026,-0.3222450662925165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdAu2Cl7_relaxed.cif,-1.5376991,GdAu2Cl7,1.9,1.1357816691600546
DiffCSP-gen,formula_HgS_relaxed.cif,-0.00061663985,-0.2193492334146937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgS_relaxed.cif,-0.34020007,HgS,4.0,0.0
DiffCSP-gen,formula_GeSe19_relaxed.cif,0.99983907,-0.0396870517026147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeSe19_relaxed.cif,-0.37977058,GeSe19,1.7,0.5567764362830021
DiffCSP-gen,formula_Gd(SiPt)2_relaxed.cif,-0.00011662766,-7.890900824993316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(SiPt)2_relaxed.cif,-1.032522,Gd(SiPt)2,6.8,4.621688003316537
DiffCSP-gen,formula_Hg2Cl5_relaxed.cif,0.99966645,-0.1878333043853609,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg2Cl5_relaxed.cif,-0.9007329,Hg2Cl5,1.2857142857142858,0.45175395145262565
DiffCSP-gen,formula_Ho(BC)2_relaxed.cif,0.00021222979,-1.8043678419030602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho(BC)2_relaxed.cif,-0.46232972,Ho(BC)2,5.6,5.2
DiffCSP-gen,formula_GdMgGe_relaxed.cif,-0.0013107285,-7.490828459991849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdMgGe_relaxed.cif,-0.70217955,GdMgGe,6.0,2.160246899469287
DiffCSP-gen,formula_GdZrTi9Rh5_relaxed.cif,-0.00095681474,-0.2100912340357484,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdZrTi9Rh5_relaxed.cif,-0.52035993,GdZrTi9Rh5,8.0625,0.24206145913796356
DiffCSP-gen,formula_GePO4_relaxed.cif,1.0028068,-1.2172840600709738,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GePO4_relaxed.cif,-2.3283706,GePO4,2.0,1.2909944487358056
DiffCSP-gen,formula_HfSiRh_relaxed.cif,-0.00037431344,-9.722050955075345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfSiRh_relaxed.cif,-1.0661391,HfSiRh,6.333333333333333,3.299831645537222
DiffCSP-gen,formula_GdCuSn_relaxed.cif,0.0002675131,-0.3786047576144143,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCuSn_relaxed.cif,-0.3038482,GdCuSn,6.0,4.242640687119285
DiffCSP-gen,formula_HoGe_relaxed.cif,-0.0010401346,-2.731205075593617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoGe_relaxed.cif,-0.8648523,HoGe,4.0,2.0
DiffCSP-gen,formula_GdGa8Co7C_relaxed.cif,-0.00078780204,-0.0612013093146251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdGa8Co7C_relaxed.cif,-0.2251021,GdGa8Co7C,4.882352941176471,3.1037425784171573
DiffCSP-gen,formula_Gd4NiGe_relaxed.cif,-0.0013953522,-7.202703607402988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd4NiGe_relaxed.cif,-0.48131546,Gd4NiGe,4.333333333333333,2.3570226039551585
DiffCSP-gen,formula_HfO2_relaxed.cif,0.9984852,-0.1125981755676452,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfO2_relaxed.cif,-3.9884713,HfO2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_HoMg_relaxed.cif,-0.00034903735,-0.3459869212739158,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoMg_relaxed.cif,-0.05000119,HoMg,8.0,0.0
DiffCSP-gen,formula_GdCd_relaxed.cif,-0.0010477453,-5.105420738600461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCd_relaxed.cif,-0.38353884,GdCd,8.0,0.0
DiffCSP-gen,formula_HfScFeRu_relaxed.cif,-0.00041096658,-8.870588793282003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfScFeRu_relaxed.cif,-0.5208642,HfScFeRu,8.0,0.0
DiffCSP-gen,formula_Hg7PH2CO9_relaxed.cif,0.99803114,-0.0555477440212717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg7PH2CO9_relaxed.cif,-1.2106234,Hg7PH2CO9,1.6,1.0198039027185568
DiffCSP-gen,formula_HoHfUSb3_relaxed.cif,-0.0017083287,-0.1455592834105253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoHfUSb3_relaxed.cif,-0.65043104,HoHfUSb3,9.333333333333334,0.9428090415820634
DiffCSP-gen,formula_GaRePt2_relaxed.cif,-0.0020199008,-1.4907576750030966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaRePt2_relaxed.cif,-0.3470351,GaRePt2,12.0,0.0
DiffCSP-gen,formula_Ga11Re_relaxed.cif,-0.00046800077,-0.1307510232122097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga11Re_relaxed.cif,-0.044531524,Ga11Re,6.5,1.6072751268321592
DiffCSP-gen,formula_H9I5N2_relaxed.cif,1.0002372,-0.0613799923412108,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9I5N2_relaxed.cif,-0.3494117,H9I5N2,1.6875,0.9164298936634487
DiffCSP-gen,formula_H2C3O11_relaxed.cif,0.99859333,-0.5340352823183937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H2C3O11_relaxed.cif,-1.1786914,H2C3O11,1.375,0.6959705453537527
DiffCSP-gen,formula_Ho(Al3Fe)3_relaxed.cif,-0.00012978539,-0.0319613733349625,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho(Al3Fe)3_relaxed.cif,-0.30896544,Ho(Al3Fe)3,6.846153846153846,2.7131064751612914
DiffCSP-gen,formula_Hg7Cl11_relaxed.cif,1.0018169,-0.1794604748135382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg7Cl11_relaxed.cif,-0.9064356,Hg7Cl11,1.3888888888888888,0.4874980215217845
DiffCSP-gen,formula_GaAg3O5F_relaxed.cif,0.0015624389,-1.2975577242622225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAg3O5F_relaxed.cif,-1.006638,GaAg3O5F,2.8,1.4
DiffCSP-gen,formula_HfMg3In2_relaxed.cif,-0.00048624352,-8.68856113151565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMg3In2_relaxed.cif,-0.06266782,HfMg3In2,12.0,0.0
DiffCSP-gen,formula_Gd3CSe2_relaxed.cif,-0.0006205067,-0.6430149177708617,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3CSe2_relaxed.cif,-1.5526557,Gd3CSe2,4.333333333333333,1.7950549357115013
DiffCSP-gen,formula_Ho6BC9_relaxed.cif,-1.0378659e-05,-3.109222661329008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho6BC9_relaxed.cif,-0.36553407,Ho6BC9,3.0625,1.8529958850466992
DiffCSP-gen,formula_HfAlRu2_relaxed.cif,-0.0006299503,-5.8354465022312926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAlRu2_relaxed.cif,-0.8038862,HfAlRu2,8.0,0.0
DiffCSP-gen,formula_Hg(SeCl)6_relaxed.cif,1.0001531,-0.4071702435095243,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg(SeCl)6_relaxed.cif,-0.68335426,Hg(SeCl)6,1.5384615384615385,0.498518515262143
DiffCSP-gen,formula_H4(CO3)3_relaxed.cif,0.9988979,-0.4057845873019113,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H4(CO3)3_relaxed.cif,-1.4461595,H4(CO3)3,1.4375,0.7043392293490403
DiffCSP-gen,formula_HfScInAu_relaxed.cif,-0.00043962523,-1.3160488149730836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfScInAu_relaxed.cif,-0.52931434,HfScInAu,8.0,0.0
DiffCSP-gen,formula_HfCr3S8_relaxed.cif,-0.0028131641,-0.0338589628234763,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfCr3S8_relaxed.cif,-1.1617788,HfCr3S8,4.0,1.4142135623730951
DiffCSP-gen,formula_GaCuTc2_relaxed.cif,0.00013043731,-8.042641209995541e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCuTc2_relaxed.cif,-0.09004757,GaCuTc2,7.0,1.224744871391589
DiffCSP-gen,formula_Ga2Si3_relaxed.cif,0.0007050559,-1.2861627339574542,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2Si3_relaxed.cif,0.1203762,Ga2Si3,5.0,1.4832396974191326
DiffCSP-gen,formula_Ho3Ga5Ni_relaxed.cif,-0.0022575185,-0.5099403607790828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3Ga5Ni_relaxed.cif,-0.6984519,Ho3Ga5Ni,5.666666666666667,3.7712361663282534
DiffCSP-gen,formula_GdUTe_relaxed.cif,-0.00028906018,-0.4985680286394212,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdUTe_relaxed.cif,-0.59198755,GdUTe,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_H(SO3)4_relaxed.cif,0.9983431,-2.117520146370064,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H(SO3)4_relaxed.cif,-1.5565076,H(SO3)4,1.4705882352941178,0.605625302411
DiffCSP-gen,formula_GeBi4Sb4Se8S3_relaxed.cif,0.48539218,-2.128461223712516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeBi4Sb4Se8S3_relaxed.cif,-0.5063304,GeBi4Sb4Se8S3,2.95,1.243985530462473
DiffCSP-gen,formula_HfSc2CdAgSe5_relaxed.cif,0.99929535,-0.428013601802749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfSc2CdAgSe5_relaxed.cif,-1.287469,HfSc2CdAgSe5,4.7,1.004987562112089
DiffCSP-gen,formula_H13C2O5_relaxed.cif,0.99900126,-0.2580039901528098,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H13C2O5_relaxed.cif,-0.9326966,H13C2O5,1.35,0.6538348415311009
DiffCSP-gen,formula_GdCu5I3O5_relaxed.cif,0.00018040836,-0.2458366888529103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCu5I3O5_relaxed.cif,-1.1961567,GdCu5I3O5,2.5714285714285716,1.1157499537009508
DiffCSP-gen,formula_HoTmHg2_relaxed.cif,-0.00129297,-3.819595928621946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoTmHg2_relaxed.cif,-0.45789987,HoTmHg2,8.0,0.0
DiffCSP-gen,formula_GdInRu2_relaxed.cif,-0.0014278293,3.50782514800339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdInRu2_relaxed.cif,-0.22272073,GdInRu2,8.0,0.0
DiffCSP-gen,formula_GaFe15_relaxed.cif,-0.0011014044,-1.2186425079827116e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaFe15_relaxed.cif,-0.051049814,GaFe15,8.0,0.0
DiffCSP-gen,formula_H7CO4_relaxed.cif,0.9980531,-2.4229532188222414,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H7CO4_relaxed.cif,-1.1671216,H7CO4,1.1666666666666667,0.372677996249965
DiffCSP-gen,formula_Ho7O9_relaxed.cif,0.0010717511,-1.195251707169424e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho7O9_relaxed.cif,-3.6635327,Ho7O9,4.25,1.6007810593582121
DiffCSP-gen,formula_Gd4Al2FeCu(BiS)2_relaxed.cif,0.0008547604,-5.693038214829529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd4Al2FeCu(BiS)2_relaxed.cif,-1.0494033,Gd4Al2FeCu(BiS)2,5.5,2.140872096444188
DiffCSP-gen,formula_Ho2Sb2AsSe_relaxed.cif,-0.0031315945,-0.0543464364358537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2Sb2AsSe_relaxed.cif,-1.2472614,Ho2Sb2AsSe,4.666666666666667,0.4714045207910317
DiffCSP-gen,formula_Ga5I4_relaxed.cif,1.1194497e-05,-1.1648663592150117,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5I4_relaxed.cif,-0.53657246,Ga5I4,4.333333333333333,1.4907119849998598
DiffCSP-gen,formula_HfGa6Sn12Rh_relaxed.cif,0.00034001842,-0.0112945968263323,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGa6Sn12Rh_relaxed.cif,-0.18132077,HfGa6Sn12Rh,3.7,1.9773719933285188
DiffCSP-gen,formula_HfMn3N4_relaxed.cif,-0.0019706637,2.16173257958434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMn3N4_relaxed.cif,-0.74673784,HfMn3N4,6.0,0.0
DiffCSP-gen,formula_Hf2GaGe3_relaxed.cif,-0.0008449629,-0.0747606857745959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2GaGe3_relaxed.cif,-0.49310252,Hf2GaGe3,7.333333333333333,0.9428090415820634
DiffCSP-gen,formula_Gd2Sc2SiGe_relaxed.cif,-0.0009380877,-1.0935283154759285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Sc2SiGe_relaxed.cif,-0.7254994,Gd2Sc2SiGe,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_H5S2O9_relaxed.cif,0.99902487,-0.6759785846908395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H5S2O9_relaxed.cif,-1.5525627,H5S2O9,1.5,0.7071067811865476
DiffCSP-gen,formula_Ho2Zn3Ge_relaxed.cif,-0.0005314015,-0.0496491014452247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2Zn3Ge_relaxed.cif,-0.550653,Ho2Zn3Ge,6.0,4.242640687119285
DiffCSP-gen,formula_HoMgSn2_relaxed.cif,-0.000628531,-4.2051885419120616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoMgSn2_relaxed.cif,-0.46360865,HoMgSn2,12.0,0.0
DiffCSP-gen,formula_HoBiAu_relaxed.cif,-0.00131635,-0.4140729266867041,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoBiAu_relaxed.cif,-0.69292486,HoBiAu,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_Ga2(SiPt)3_relaxed.cif,0.00025120378,-0.4207180237478787,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2(SiPt)3_relaxed.cif,-0.46182245,Ga2(SiPt)3,4.5,1.5
DiffCSP-gen,formula_H7S2O11_relaxed.cif,0.99921036,-0.3411896447754518,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H7S2O11_relaxed.cif,-1.5580508,H7S2O11,1.5,0.9746794344808963
DiffCSP-gen,formula_Ho5Pd3_relaxed.cif,9.43318e-05,-0.7915630446830344,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho5Pd3_relaxed.cif,-0.71707237,Ho5Pd3,5.75,1.0897247358851685
DiffCSP-gen,formula_Ga4PdF15_relaxed.cif,1.0016065,-0.5398390933615778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga4PdF15_relaxed.cif,-2.6255546,Ga4PdF15,2.4,1.4282856857085697
DiffCSP-gen,formula_Gd2Si3Sn2Pt_relaxed.cif,0.00072675943,-0.0838582226174493,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Si3Sn2Pt_relaxed.cif,-0.7385222,Gd2Si3Sn2Pt,5.5,2.8284271247461903
DiffCSP-gen,formula_HoZrIr2_relaxed.cif,-0.00045327842,-0.8940564108983412,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoZrIr2_relaxed.cif,-0.84375894,HoZrIr2,8.0,0.0
DiffCSP-gen,formula_GaB5O11F3_relaxed.cif,0.99856746,-0.3051167891264629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaB5O11F3_relaxed.cif,-2.166698,GaB5O11F3,1.95,1.023474474522936
DiffCSP-gen,formula_Ho2Cd2I7_relaxed.cif,0.99760365,-0.4919956318987372,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2Cd2I7_relaxed.cif,-1.303029,Ho2Cd2I7,3.4545454545454546,1.6713433009863852
DiffCSP-gen,formula_HgBi3Te3I13_relaxed.cif,0.9991219,-0.045643630548639,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgBi3Te3I13_relaxed.cif,-0.5072055,HgBi3Te3I13,2.55,2.0365411854416298
DiffCSP-gen,formula_HfZrTl7O10_relaxed.cif,0.99960685,-0.0756601210704452,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZrTl7O10_relaxed.cif,-1.8707293,HfZrTl7O10,2.6315789473684212,1.3845206776806216
DiffCSP-gen,formula_Ga3Ru_relaxed.cif,0.00012182817,-1.796628983951461,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3Ru_relaxed.cif,-0.27698824,Ga3Ru,7.0,2.449489742783178
DiffCSP-gen,formula_Ho2FeNi3_relaxed.cif,0.00057327375,-8.818734175183474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2FeNi3_relaxed.cif,-0.38443995,Ho2FeNi3,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_HfAlGa10_relaxed.cif,-0.0014075078,-0.8266548940284633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfAlGa10_relaxed.cif,-0.17412126,HfAlGa10,9.333333333333334,1.4907119849998596
DiffCSP-gen,formula_Gd2Si_relaxed.cif,0.00015053526,-7.881633965028647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Si_relaxed.cif,-0.55112064,Gd2Si,7.333333333333333,1.8856180831641267
DiffCSP-gen,formula_HoErZnCu_relaxed.cif,-0.00038956478,-6.362609563649055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoErZnCu_relaxed.cif,-0.29762977,HoErZnCu,8.0,0.0
DiffCSP-gen,formula_Ga8Pd5_relaxed.cif,-0.00010199472,-0.668115556577265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga8Pd5_relaxed.cif,-0.508137,Ga8Pd5,8.923076923076923,1.5913969896597848
DiffCSP-gen,formula_HoI2_relaxed.cif,-0.001143001,-1.0692048610118672,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoI2_relaxed.cif,-1.1424882,HoI2,4.0,1.4142135623730951
DiffCSP-gen,formula_HoGePt_relaxed.cif,-1.8566847e-05,-7.035149372725098e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoGePt_relaxed.cif,-1.1293519,HoGePt,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_HfTl_relaxed.cif,-0.0012120493,-0.8314158538018299,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTl_relaxed.cif,0.04730679,HfTl,12.0,0.0
DiffCSP-gen,formula_Ge2Pd_relaxed.cif,0.0004028231,-0.1261143467813818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge2Pd_relaxed.cif,-0.2458984,Ge2Pd,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_HfGa2Ir_relaxed.cif,-0.001359608,-0.8261438370593978,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGa2Ir_relaxed.cif,-0.66813254,HfGa2Ir,12.0,0.0
DiffCSP-gen,formula_GdHg3_relaxed.cif,-0.001777079,-0.4155744809096048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdHg3_relaxed.cif,-0.35224187,GdHg3,12.0,0.0
DiffCSP-gen,formula_H3C3O10_relaxed.cif,0.998072,-0.4652936079837084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3C3O10_relaxed.cif,-1.1589793,H3C3O10,1.4375,0.7880950133074057
DiffCSP-gen,formula_HfTe2_relaxed.cif,-0.0024327487,-5.4818520211466806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTe2_relaxed.cif,-0.9811673,HfTe2,4.0,1.4142135623730951
DiffCSP-gen,formula_HfMo2_relaxed.cif,-0.00039800256,-1.1206644147826024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMo2_relaxed.cif,-0.19022109,HfMo2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_HoSbRh2_relaxed.cif,-0.001256939,-5.679453733719314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSbRh2_relaxed.cif,-0.7793411,HoSbRh2,12.0,0.0
DiffCSP-gen,formula_Hf3Al7Ni2_relaxed.cif,6.138161e-05,-8.306763653290784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3Al7Ni2_relaxed.cif,-0.5408085,Hf3Al7Ni2,8.666666666666666,3.590109871423003
DiffCSP-gen,formula_In2GeTe8Se_relaxed.cif,-0.0009838007,-0.0718525654992297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2GeTe8Se_relaxed.cif,-0.5215756,In2GeTe8Se,5.25,1.299038105676658
DiffCSP-gen,formula_Gd(GaCu)6_relaxed.cif,-0.0009301491,-1.2402097569382402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(GaCu)6_relaxed.cif,-0.2941572,Gd(GaCu)6,8.615384615384615,1.9029718272081513
DiffCSP-gen,formula_Hf4CoNi_relaxed.cif,-0.00037501007,-8.410317380802614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf4CoNi_relaxed.cif,-0.36093515,Hf4CoNi,6.0,2.8284271247461903
DiffCSP-gen,formula_Hf2ZrF13_relaxed.cif,1.0009456,-0.0584961772470744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2ZrF13_relaxed.cif,-3.9211836,Hf2ZrF13,2.6875,2.0223362109204297
DiffCSP-gen,formula_Ho3I7_relaxed.cif,0.9993553,-0.014717720763382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3I7_relaxed.cif,-1.2454073,Ho3I7,3.6,1.6852299546352716
DiffCSP-gen,formula_Ge9Rh_relaxed.cif,7.725507e-05,-0.0193889303880651,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge9Rh_relaxed.cif,-0.043269783,Ge9Rh,4.95,1.4654350889752845
DiffCSP-gen,formula_Ge2Te6PbAu_relaxed.cif,0.002185911,-0.6265806439259504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge2Te6PbAu_relaxed.cif,-0.28031692,Ge2Te6PbAu,3.7,1.4866068747318506
DiffCSP-gen,formula_Ga7GeIr4_relaxed.cif,0.00026927888,-8.680586137565874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga7GeIr4_relaxed.cif,-0.45046145,Ga7GeIr4,6.0,2.160246899469287
DiffCSP-gen,formula_Ga6AgS8_relaxed.cif,0.9994602,-0.0816935092927705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga6AgS8_relaxed.cif,-0.95108426,Ga6AgS8,3.066666666666667,0.771722460186015
DiffCSP-gen,formula_GeTeAu4_relaxed.cif,0.0015625432,-0.2431889748180138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GeTeAu4_relaxed.cif,0.035953835,GeTeAu4,5.666666666666667,0.4714045207910317
DiffCSP-gen,formula_Gd3Ga5_relaxed.cif,1.5374273e-05,-7.811297994323169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd3Ga5_relaxed.cif,-0.66563714,Gd3Ga5,4.875,2.4717149916606487
DiffCSP-gen,formula_H8CS3IN3_relaxed.cif,1.0009639,-0.3066332547133634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H8CS3IN3_relaxed.cif,-0.41178578,H8CS3IN3,1.5625,0.9333240326917549
DiffCSP-gen,formula_Ho2ZrAl12Ge_relaxed.cif,0.0011821017,-9.514042594132097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2ZrAl12Ge_relaxed.cif,-0.3703405,Ho2ZrAl12Ge,6.5625,2.3443749166888814
DiffCSP-gen,formula_HoMn3Fe5Ge3_relaxed.cif,-0.0012841299,-9.96572582989322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoMn3Fe5Ge3_relaxed.cif,-0.14393717,HoMn3Fe5Ge3,7.25,3.467107343785787
DiffCSP-gen,formula_H8CO5F2_relaxed.cif,0.99883986,-1.306565033845037,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H8CO5F2_relaxed.cif,-1.5568472,H8CO5F2,1.4375,0.7880950133074057
DiffCSP-gen,formula_Ho2GaCo_relaxed.cif,-0.001462359,-0.2457045850394934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho2GaCo_relaxed.cif,-0.43356338,Ho2GaCo,2.875,1.4947825928876748
DiffCSP-gen,formula_Ga4(PbO3)3_relaxed.cif,0.9993495,-0.2818481124216467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga4(PbO3)3_relaxed.cif,-1.9622965,Ga4(PbO3)3,2.625,1.0532687216470449
DiffCSP-gen,formula_HoSiRh_relaxed.cif,0.00027407706,-8.905776958161342e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSiRh_relaxed.cif,-1.0750072,HoSiRh,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_H2C4ClO12_relaxed.cif,0.99848247,-1.019150161901388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H2C4ClO12_relaxed.cif,-1.3089402,H2C4ClO12,1.368421052631579,0.665742665298606
DiffCSP-gen,formula_Hg3SO6_relaxed.cif,1.0003515,-0.4833443129206896,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg3SO6_relaxed.cif,-1.0591624,Hg3SO6,1.8,0.8717797887081348
DiffCSP-gen,formula_HfGe5_relaxed.cif,-0.00083611906,-0.4428428120823852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGe5_relaxed.cif,-0.17955898,HfGe5,6.666666666666667,2.211083193570267
DiffCSP-gen,formula_GaNiS4_relaxed.cif,0.0012258105,-1.9953984219411135e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaNiS4_relaxed.cif,-0.79103315,GaNiS4,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_HfZnRh2_relaxed.cif,-0.0019851252,-4.0885072009473403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZnRh2_relaxed.cif,-0.8235042,HfZnRh2,8.0,0.0
DiffCSP-gen,formula_H3COF7_relaxed.cif,0.99881876,-0.9317410833253364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3COF7_relaxed.cif,-1.6535676,H3COF7,1.3333333333333333,0.8498365855987975
DiffCSP-gen,formula_Hf4PdSe8_relaxed.cif,0.00053919107,-0.1864385520765809,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf4PdSe8_relaxed.cif,-1.4725181,Hf4PdSe8,4.923076923076923,1.3846153846153848
DiffCSP-gen,formula_HfZrRu2_relaxed.cif,2.8789043e-05,-1.0860639153361649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZrRu2_relaxed.cif,-0.72060263,HfZrRu2,8.0,0.0
DiffCSP-gen,formula_GdCu2SnPb_relaxed.cif,0.0002629459,-0.6438897238494751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdCu2SnPb_relaxed.cif,-0.2815034,GdCu2SnPb,5.8,1.16619037896906
DiffCSP-gen,formula_In2Bi13_relaxed.cif,0.0017325766,-0.3333446362901301,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2Bi13_relaxed.cif,-0.030296803,In2Bi13,4.0,0.6324555320336759
DiffCSP-gen,formula_HoTmPt2_relaxed.cif,-0.0010613389,-0.619106487462962,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoTmPt2_relaxed.cif,-1.2858857,HoTmPt2,8.0,0.0
DiffCSP-gen,formula_GdSiGeRh2_relaxed.cif,0.0007049814,-0.05893457417093,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSiGeRh2_relaxed.cif,-1.0053588,GdSiGeRh2,6.8,4.621688003316537
DiffCSP-gen,formula_HoRu_relaxed.cif,-0.00095435977,-5.77829460868904e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoRu_relaxed.cif,-0.35734597,HoRu,8.0,0.0
DiffCSP-gen,formula_Ga3N4_relaxed.cif,1.0010173,-0.2452199451786383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3N4_relaxed.cif,0.029664159,Ga3N4,2.5714285714285716,1.0497813183356477
DiffCSP-gen,formula_GdZn2Bi5_relaxed.cif,-0.00016768649,-0.1027498917694306,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdZn2Bi5_relaxed.cif,-0.26357073,GdZn2Bi5,6.25,1.8540496217739157
DiffCSP-gen,formula_In2GaAs2H2O11_relaxed.cif,0.99773645,-0.2710982534146754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_In2GaAs2H2O11_relaxed.cif,-1.7351834,In2GaAs2H2O11,2.2222222222222223,1.4740554623801776
DiffCSP-gen,formula_H2Pd_relaxed.cif,-0.0023247898,5.6551271760363694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H2Pd_relaxed.cif,-0.08878668,H2Pd,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_FePbO3_relaxed.cif,0.99837327,-0.2268085198146004,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FePbO3_relaxed.cif,-1.5475314,FePbO3,3.25,1.3738631664034087
DiffCSP-gen,formula_HoBi_relaxed.cif,-0.0012234077,-5.47109746916304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoBi_relaxed.cif,-0.84402645,HoBi,6.0,0.0
DiffCSP-gen,formula_Ga5Se4I7_relaxed.cif,0.9961561,-0.0783458062045011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5Se4I7_relaxed.cif,-0.75525665,Ga5Se4I7,1.9375,0.7473912964438374
DiffCSP-gen,formula_HoScCu2_relaxed.cif,-0.00056765974,-1.0273266343784529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoScCu2_relaxed.cif,-0.25418344,HoScCu2,8.0,0.0
DiffCSP-gen,formula_HfSnAu_relaxed.cif,0.00089830905,-0.0313440296269733,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfSnAu_relaxed.cif,-0.44012433,HfSnAu,6.666666666666667,2.0548046676563256
DiffCSP-gen,formula_HoB3_relaxed.cif,-0.0015657395,-0.2155261246884163,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoB3_relaxed.cif,-0.621921,HoB3,4.125,1.5360257159305635
DiffCSP-gen,formula_Hg3SbO5_relaxed.cif,0.99607897,-0.6099427922052947,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg3SbO5_relaxed.cif,-1.1166776,Hg3SbO5,2.4444444444444446,1.3425606637327303
DiffCSP-gen,formula_Ho8Al6Si3Ge_relaxed.cif,7.022545e-05,-0.0296525712052524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho8Al6Si3Ge_relaxed.cif,-0.62038684,Ho8Al6Si3Ge,4.833333333333333,1.8333333333333333
DiffCSP-gen,formula_HfZrGe6_relaxed.cif,-0.00033611804,-1.2140127471311408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfZrGe6_relaxed.cif,-0.3873232,HfZrGe6,6.0,1.224744871391589
DiffCSP-gen,formula_GaSe6_relaxed.cif,0.9993236,-0.1726359886516467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaSe6_relaxed.cif,-0.4996258,GaSe6,2.2142857142857144,0.8601138984851641
DiffCSP-gen,formula_I5O9_relaxed.cif,1.0005293,-0.7532393279048276,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_I5O9_relaxed.cif,-0.5459925,I5O9,1.5714285714285714,0.6226998490772392
DiffCSP-gen,formula_H3O2_relaxed.cif,0.99847853,-2.979369938410908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H3O2_relaxed.cif,-1.1599292,H3O2,1.2,0.4
DiffCSP-gen,formula_H4N3O11_relaxed.cif,0.99934256,-2.7905701477901945,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H4N3O11_relaxed.cif,-0.9091692,H4N3O11,1.2222222222222223,0.41573970964154905
DiffCSP-gen,formula_Gd(CuSi)2_relaxed.cif,-0.000302203,-1.0139346836154184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(CuSi)2_relaxed.cif,-0.567579,Gd(CuSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_Gd2V(SbO4)3_relaxed.cif,1.0002078,-0.3825216294974391,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2V(SbO4)3_relaxed.cif,-2.6057146,Gd2V(SbO4)3,3.0,1.8257418583505538
DiffCSP-gen,formula_H8O4F_relaxed.cif,0.99854827,-1.13815472335203,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H8O4F_relaxed.cif,-1.3952891,H8O4F,1.4615384615384615,0.634323942402717
DiffCSP-gen,formula_FeSiRh_relaxed.cif,0.00036182255,-1.2941398067102077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeSiRh_relaxed.cif,-0.5630226,FeSiRh,5.333333333333333,1.247219128924647
DiffCSP-gen,formula_Hg_relaxed.cif,0.00031962246,-0.1122221844926008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg_relaxed.cif,0.4448087,Hg,12.0,0.0
DiffCSP-gen,formula_GdMn2CoO6_relaxed.cif,-0.0003046356,-2.2265598757845164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdMn2CoO6_relaxed.cif,-2.2041306,GdMn2CoO6,3.1,1.7578395831246947
DiffCSP-gen,formula_Gd4ZrAs4Rh3_relaxed.cif,-0.001128871,-7.691964322474336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd4ZrAs4Rh3_relaxed.cif,-1.2065483,Gd4ZrAs4Rh3,4.75,1.7380544678845176
DiffCSP-gen,formula_HfTlInAg_relaxed.cif,-0.00059081987,-0.3279467032618473,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTlInAg_relaxed.cif,-0.048127472,HfTlInAg,10.0,2.0
DiffCSP-gen,formula_Ga2AgTe(AsSe2)4_relaxed.cif,0.9989059,-0.733356497315677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2AgTe(AsSe2)4_relaxed.cif,-0.3710307,Ga2AgTe(AsSe2)4,2.5,0.8660254037844386
DiffCSP-gen,formula_Gd(GaO2)2_relaxed.cif,0.9997463,-1.870742452255396,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd(GaO2)2_relaxed.cif,-2.7856762,Gd(GaO2)2,3.4285714285714284,1.178030178747903
DiffCSP-gen,formula_HfSiNiOs_relaxed.cif,-0.00073140115,-0.0373406805639814,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfSiNiOs_relaxed.cif,-0.71146107,HfSiNiOs,4.75,1.7853571071357126
DiffCSP-gen,formula_Ho7Ge9Mo2_relaxed.cif,-0.00029952824,-0.0171174316751453,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho7Ge9Mo2_relaxed.cif,-0.6722655,Ho7Ge9Mo2,4.055555555555555,1.6823337699696357
DiffCSP-gen,formula_GaAs5HO13_relaxed.cif,0.99947417,-6.018131962108322,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAs5HO13_relaxed.cif,-1.6861025,GaAs5HO13,2.3,1.1445523142259597
DiffCSP-gen,formula_HfTaHgC_relaxed.cif,-0.0012434945,-0.1461481278268378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTaHgC_relaxed.cif,-0.50651217,HfTaHgC,6.0,3.6742346141747673
DiffCSP-gen,formula_HfGePdAu_relaxed.cif,0.00053165853,-0.3761605576043484,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfGePdAu_relaxed.cif,-0.61921835,HfGePdAu,9.0,2.23606797749979
DiffCSP-gen,formula_GdGe2Pt9_relaxed.cif,-0.00048104674,-0.5180464380297655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdGe2Pt9_relaxed.cif,-0.3339079,GdGe2Pt9,7.0,1.7320508075688772
DiffCSP-gen,formula_GaAgSe12_relaxed.cif,0.9998859,-0.070422434408906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaAgSe12_relaxed.cif,-0.44646588,GaAgSe12,2.142857142857143,0.832993127835043
DiffCSP-gen,formula_H4NCl_relaxed.cif,1.0004863,-8.423625383374625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H4NCl_relaxed.cif,-0.88686705,H4NCl,2.0,1.4142135623730951
DiffCSP-gen,formula_H10C3O5_relaxed.cif,0.9994198,-1.0955088513543867,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H10C3O5_relaxed.cif,-0.858235,H10C3O5,1.2222222222222223,0.5328701692569688
DiffCSP-gen,formula_H8NO_relaxed.cif,0.9992125,-0.8401099738307023,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H8NO_relaxed.cif,-0.5771373,H8NO,1.5,0.9746794344808963
DiffCSP-gen,formula_Hf2IN_relaxed.cif,-3.0253083e-05,-1.0289796605321604,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf2IN_relaxed.cif,-1.4016572,Hf2IN,3.3333333333333335,1.4907119849998598
DiffCSP-gen,formula_Gd2Cu2O5_relaxed.cif,-0.0010223389,-1.7749827569583838,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Cu2O5_relaxed.cif,-2.4879305,Gd2Cu2O5,2.4444444444444446,1.2120791238484128
DiffCSP-gen,formula_Ga2Si3Sn_relaxed.cif,0.001474835,-1.771800141931745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga2Si3Sn_relaxed.cif,0.18063667,Ga2Si3Sn,4.833333333333333,1.2133516482134197
DiffCSP-gen,formula_HCF2_relaxed.cif,0.99956906,-1.1505055540990712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HCF2_relaxed.cif,-1.4168476,HCF2,1.0,0.0
DiffCSP-gen,formula_Gd2In2H_relaxed.cif,-0.0012253039,-3.8474435323115697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2In2H_relaxed.cif,-0.81883407,Gd2In2H,3.6,4.223742416388576
DiffCSP-gen,formula_GaCu(SnSe2)2_relaxed.cif,1.0036775,-0.5028538577442777,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCu(SnSe2)2_relaxed.cif,-0.43414468,GaCu(SnSe2)2,2.375,0.8569568250501305
DiffCSP-gen,formula_Hf3GeRh_relaxed.cif,-0.0005368814,-0.0580040996602619,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3GeRh_relaxed.cif,-0.68995607,Hf3GeRh,3.4,1.019803902718557
DiffCSP-gen,formula_Ga3Bi4HO12_relaxed.cif,1.0003642,-0.1036344770859976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga3Bi4HO12_relaxed.cif,-1.7925358,Ga3Bi4HO12,2.45,1.3955285736952863
DiffCSP-gen,formula_H9CO6_relaxed.cif,0.9982903,-1.081133004941412,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H9CO6_relaxed.cif,-1.4951366,H9CO6,1.1875,0.3903123748998999
DiffCSP-gen,formula_Ho4Zn3Si2Ge3_relaxed.cif,-0.0014733151,-0.033418809627148,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho4Zn3Si2Ge3_relaxed.cif,-0.6510482,Ho4Zn3Si2Ge3,5.0,3.082207001484488
DiffCSP-gen,formula_Ga9Pd11_relaxed.cif,0.00037920848,-0.7746490940133075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga9Pd11_relaxed.cif,-0.5734664,Ga9Pd11,5.2,1.8330302779823358
DiffCSP-gen,formula_GaIrAu2_relaxed.cif,0.00037092716,-1.0666547613989352,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaIrAu2_relaxed.cif,-0.09098154,GaIrAu2,10.0,0.0
DiffCSP-gen,formula_GaHg4Cl9_relaxed.cif,1.0016247,-0.2849805971548621,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaHg4Cl9_relaxed.cif,-1.1142213,GaHg4Cl9,1.5,0.6267831705280087
DiffCSP-gen,formula_HS3O11_relaxed.cif,0.99793804,-0.5105701028586692,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HS3O11_relaxed.cif,-1.6242594,HS3O11,1.5333333333333334,0.9568466729604884
DiffCSP-gen,formula_HoCuSe3_relaxed.cif,0.00029733032,-5.3399163925699256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoCuSe3_relaxed.cif,-0.8431109,HoCuSe3,5.0,2.3664319132398464
DiffCSP-gen,formula_HoSiNi_relaxed.cif,-0.00042943284,-9.790147516508484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSiNi_relaxed.cif,-0.7091384,HoSiNi,7.0,1.1547005383792515
DiffCSP-gen,formula_HgSbO3_relaxed.cif,1.0001769,-1.0072065735103212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HgSbO3_relaxed.cif,-1.5206513,HgSbO3,3.2,1.6
DiffCSP-gen,formula_H8SO9_relaxed.cif,0.9995327,-1.520055724048068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H8SO9_relaxed.cif,-1.3606256,H8SO9,1.5,0.7637626158259734
DiffCSP-gen,formula_GdSiAu_relaxed.cif,0.0007058494,-9.988857918617593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdSiAu_relaxed.cif,-0.79744613,GdSiAu,6.0,4.242640687119285
DiffCSP-gen,formula_GdTlS2_relaxed.cif,1.001211,-6.72888366253591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdTlS2_relaxed.cif,-1.8467602,GdTlS2,4.5,1.5
DiffCSP-gen,formula_Ge2Se3_relaxed.cif,0.9997859,-1.0685905807599101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ge2Se3_relaxed.cif,-0.2513332,Ge2Se3,4.8,1.16619037896906
DiffCSP-gen,formula_GdPd_relaxed.cif,-0.0006208308,-5.4445737429895064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdPd_relaxed.cif,-0.8979411,GdPd,8.0,1.0
DiffCSP-gen,formula_Gd2CuTeSe3_relaxed.cif,0.34152544,-1.0485522030970926,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2CuTeSe3_relaxed.cif,-1.5606613,Gd2CuTeSe3,4.071428571428571,1.5795245991068558
DiffCSP-gen,formula_HfPd_relaxed.cif,-9.495765e-05,-1.1850255870010502,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfPd_relaxed.cif,-0.6960304,HfPd,8.0,0.0
DiffCSP-gen,formula_Hf3Mg2Sn6Au_relaxed.cif,0.00018747151,-1.4076697331280934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hf3Mg2Sn6Au_relaxed.cif,-0.26745477,Hf3Mg2Sn6Au,9.0,1.2909944487358056
DiffCSP-gen,formula_Ho3Mg5_relaxed.cif,-0.00039253384,-1.513282569113389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho3Mg5_relaxed.cif,-0.055309728,Ho3Mg5,8.0,0.0
DiffCSP-gen,formula_Gd2Cu3SnRh3_relaxed.cif,-0.00049813837,-0.054009581471717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2Cu3SnRh3_relaxed.cif,-0.50517666,Gd2Cu3SnRh3,5.222222222222222,1.4740554623801776
DiffCSP-gen,formula_HoMgZn_relaxed.cif,-0.0012834519,-1.0292872321955415,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoMgZn_relaxed.cif,-0.26109532,HoMgZn,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_H10SeO7_relaxed.cif,0.9991592,-1.22884450140116,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H10SeO7_relaxed.cif,-1.2663313,H10SeO7,1.5555555555555556,0.7617394000445605
DiffCSP-gen,formula_Ho8SnPt9_relaxed.cif,-0.000513643,-0.0089768034226615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho8SnPt9_relaxed.cif,-1.1913449,Ho8SnPt9,5.611111111111111,1.4582671942674097
DiffCSP-gen,formula_GdHgBi_relaxed.cif,-0.0030467696,-1.416812534261659,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdHgBi_relaxed.cif,-0.6100123,GdHgBi,6.0,0.0
DiffCSP-gen,formula_HoSn2BiPdPb2Se7_relaxed.cif,0.0015819967,-0.177565810385097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HoSn2BiPdPb2Se7_relaxed.cif,-0.83726907,HoSn2BiPdPb2Se7,4.214285714285714,1.2058530725810093
DiffCSP-gen,formula_Ga4Cu3AgS12_relaxed.cif,1.0009052,-0.0733398637924981,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga4Cu3AgS12_relaxed.cif,-0.7358346,Ga4Cu3AgS12,3.05,1.023474474522936
DiffCSP-gen,formula_HfMg_relaxed.cif,0.0004797727,-7.156525197868708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfMg_relaxed.cif,0.17307138,HfMg,12.0,0.0
DiffCSP-gen,formula_FeNi19_relaxed.cif,0.00046386942,-1.2769072996795992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FeNi19_relaxed.cif,0.00637199,FeNi19,12.0,0.0
DiffCSP-gen,formula_GaNi5O8_relaxed.cif,0.001146622,-2.1465154777033115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaNi5O8_relaxed.cif,-1.0912969,GaNi5O8,4.0,1.647508942095828
DiffCSP-gen,formula_GaCoNi2_relaxed.cif,-0.00041357428,-0.3992511791645492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCoNi2_relaxed.cif,-0.15404657,GaCoNi2,8.0,0.0
DiffCSP-gen,formula_Ho6Si11Ge_relaxed.cif,-1.4539808e-05,-5.659983723728689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ho6Si11Ge_relaxed.cif,-0.5901646,Ho6Si11Ge,5.055555555555555,2.9339435392246433
DiffCSP-gen,formula_HfRe_relaxed.cif,-0.0009680949,-6.67313554477803e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfRe_relaxed.cif,-0.37330407,HfRe,8.0,0.0
DiffCSP-gen,formula_HfTiRu2_relaxed.cif,-0.00042413175,-9.677469024162057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_HfTiRu2_relaxed.cif,-0.75054955,HfTiRu2,8.0,0.0
DiffCSP-gen,formula_Hg5(PO4)3_relaxed.cif,1.0000062,-0.6553642146348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Hg5(PO4)3_relaxed.cif,-1.7603047,Hg5(PO4)3,1.85,1.061838029079765
DiffCSP-gen,formula_Gd2ErSbClO3_relaxed.cif,0.0031169876,-1.8665690733915263,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Gd2ErSbClO3_relaxed.cif,-3.2250733,Gd2ErSbClO3,4.25,1.5612494995995996
DiffCSP-gen,formula_FePt3_relaxed.cif,-0.0013842806,-5.8889504725339415e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_FePt3_relaxed.cif,-0.17571056,FePt3,12.0,0.0
DiffCSP-gen,formula_GaCl3_relaxed.cif,1.0004786,-0.5623124935235303,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GaCl3_relaxed.cif,-1.5814716,GaCl3,1.5,0.5
DiffCSP-gen,formula_Ga5Br12_relaxed.cif,0.9980843,-0.1659173412781081,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_Ga5Br12_relaxed.cif,-1.1404685,Ga5Br12,2.0,1.1881770515720091
DiffCSP-gen,formula_H8C2N3Cl2F_relaxed.cif,0.9992795,-0.6457719105586688,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H8C2N3Cl2F_relaxed.cif,-0.5490168,H8C2N3Cl2F,1.25,0.4330127018922193
DiffCSP-gen,formula_H12NO5_relaxed.cif,0.9974724,-0.8433336635586773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_H12NO5_relaxed.cif,-1.198495,H12NO5,1.3333333333333333,0.5773502691896257
DiffCSP-gen,formula_GdFeSn9_relaxed.cif,2.0246953e-05,-0.3688909485226632,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part0/formula_GdFeSn9_relaxed.cif,-0.13216548,GdFeSn9,6.363636363636363,3.6249821886139793
DiffCSP-gen,formula_BO2_relaxed.cif,1.0020499,-0.1521387745642897,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BO2_relaxed.cif,-1.413304,BO2,2.4444444444444446,0.6849348892187751
DiffCSP-gen,formula_Ag3SbS4_relaxed.cif,0.99898577,-0.3407555401533447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag3SbS4_relaxed.cif,-0.444758,Ag3SbS4,4.0,0.0
DiffCSP-gen,formula_BaLiH4_relaxed.cif,1.0008008,-0.0478584910728788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiH4_relaxed.cif,-0.52587813,BaLiH4,3.0,2.581988897471611
DiffCSP-gen,formula_AcTaH3_relaxed.cif,-0.0016859621,-8.200473538726927,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcTaH3_relaxed.cif,-0.4631664,AcTaH3,4.8,3.919183588453085
DiffCSP-gen,formula_B4CN3Cl7O_relaxed.cif,0.99965155,-0.4649827804022953,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4CN3Cl7O_relaxed.cif,-1.214783,B4CN3Cl7O,1.3125,0.46351240544347894
DiffCSP-gen,formula_As7O11_relaxed.cif,1.0001472,-0.9578384901702632,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As7O11_relaxed.cif,-1.5267446,As7O11,1.8888888888888888,0.7370277311900888
DiffCSP-gen,formula_AuSe15_relaxed.cif,0.9997649,-0.2678584712790427,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AuSe15_relaxed.cif,-0.40353465,AuSe15,2.125,0.33071891388307384
DiffCSP-gen,formula_As4OF15_relaxed.cif,1.0021812,-1.4362899464786365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As4OF15_relaxed.cif,-2.3920543,As4OF15,1.6,1.2409673645990855
DiffCSP-gen,formula_Ba(AsPd)2_relaxed.cif,-0.0004515238,-0.7349191140104149,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(AsPd)2_relaxed.cif,-0.78636396,Ba(AsPd)2,6.8,4.621688003316537
DiffCSP-gen,formula_AgBiSb_relaxed.cif,-5.1703304e-05,-0.1853684250877136,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgBiSb_relaxed.cif,-0.06008953,AgBiSb,5.0,1.4142135623730951
DiffCSP-gen,formula_BaCd(AsCl4)2_relaxed.cif,1.0010952,-0.3055635547305999,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCd(AsCl4)2_relaxed.cif,-1.5859265,BaCd(AsCl4)2,1.6666666666666667,1.1055415967851332
DiffCSP-gen,formula_AlVSeS2_relaxed.cif,0.0016826391,-0.0701664912415794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlVSeS2_relaxed.cif,-1.2502201,AlVSeS2,4.6,0.8
DiffCSP-gen,formula_Ba2Ga5Pd8_relaxed.cif,-0.00021065399,-0.4105197902665668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Ga5Pd8_relaxed.cif,-0.6647661,Ba2Ga5Pd8,5.8,1.0456258094238748
DiffCSP-gen,formula_BaSrGdWO6_relaxed.cif,1.0006595,-0.0404131195079275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrGdWO6_relaxed.cif,-3.137829,BaSrGdWO6,3.0,2.280350850198276
DiffCSP-gen,formula_AlHg3_relaxed.cif,-0.00034604967,-0.6433025734653653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlHg3_relaxed.cif,0.26477987,AlHg3,12.0,0.0
DiffCSP-gen,formula_BaMgPt_relaxed.cif,-0.001443103,-9.394993086878989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMgPt_relaxed.cif,-0.69103336,BaMgPt,4.666666666666667,2.357022603955158
DiffCSP-gen,formula_BaLiZnB5O12_relaxed.cif,1.0000786,-0.3449079856963242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiZnB5O12_relaxed.cif,-2.5344036,BaLiZnB5O12,2.25,0.9937303457175896
DiffCSP-gen,formula_Al12CuSi2Tc5_relaxed.cif,0.0005428791,-1.5837994813364437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al12CuSi2Tc5_relaxed.cif,-0.43878537,Al12CuSi2Tc5,7.5,1.118033988749895
DiffCSP-gen,formula_BaAgB5O11_relaxed.cif,0.9982921,-0.9982018654682728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAgB5O11_relaxed.cif,-2.4038668,BaAgB5O11,2.2777777777777777,1.0957268290731121
DiffCSP-gen,formula_BaNbO3_relaxed.cif,0.002638854,-1.317469562801563e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNbO3_relaxed.cif,-3.17546,BaNbO3,4.8,3.919183588453085
DiffCSP-gen,formula_BaMn3(CoO3)2_relaxed.cif,0.00180595,-3.8317735697282274,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMn3(CoO3)2_relaxed.cif,-1.8246148,BaMn3(CoO3)2,3.9166666666666665,1.6562172428626492
DiffCSP-gen,formula_Al2P2H2PbO9_relaxed.cif,0.9997997,-1.0405563870228485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2P2H2PbO9_relaxed.cif,-2.5364993,Al2P2H2PbO9,2.0,1.1726039399558574
DiffCSP-gen,formula_Au(CO2)3_relaxed.cif,0.9715626,-1.193554852670719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Au(CO2)3_relaxed.cif,-1.0305517,Au(CO2)3,1.4,0.48989794855663565
DiffCSP-gen,formula_BaTl2Pd2Pb(NO4)2_relaxed.cif,0.99581254,-0.4591569530100951,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTl2Pd2Pb(NO4)2_relaxed.cif,-1.150465,BaTl2Pd2Pb(NO4)2,2.125,1.3169567191065923
DiffCSP-gen,formula_BaCu2Br5_relaxed.cif,-0.0015814006,-1.0706657469248175,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCu2Br5_relaxed.cif,-1.0162411,BaCu2Br5,3.25,2.817356917396161
DiffCSP-gen,formula_BaCa3_relaxed.cif,-0.0027061328,-0.0087970628575499,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCa3_relaxed.cif,0.013580859,BaCa3,12.0,0.0
DiffCSP-gen,formula_B4OF13_relaxed.cif,1.0000503,-0.5844257491766537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4OF13_relaxed.cif,-2.790944,B4OF13,1.5555555555555556,1.0657403385139377
DiffCSP-gen,formula_BaMgTlZnSn_relaxed.cif,-0.0015167482,-0.0392973820683149,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMgTlZnSn_relaxed.cif,-0.34575915,BaMgTlZnSn,6.0,5.176871642217914
DiffCSP-gen,formula_AlSi6_relaxed.cif,0.00013756007,-0.1256229954633833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSi6_relaxed.cif,0.2402645,AlSi6,4.142857142857143,0.6388765649999399
DiffCSP-gen,formula_Al2ZnSiNi4_relaxed.cif,0.00070790574,-1.0049880568733189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2ZnSiNi4_relaxed.cif,-0.57454437,Al2ZnSiNi4,9.0,1.7320508075688772
DiffCSP-gen,formula_BaZnGa_relaxed.cif,-0.0018598884,-7.11097822744063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaZnGa_relaxed.cif,-0.37568837,BaZnGa,6.0,4.242640687119285
DiffCSP-gen,formula_Al8Pt_relaxed.cif,0.00046170875,5.9316665651983895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al8Pt_relaxed.cif,-0.30891365,Al8Pt,12.0,0.0
DiffCSP-gen,formula_Ba5(Sn2S5)2_relaxed.cif,1.0003428,-0.7425660060064075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5(Sn2S5)2_relaxed.cif,-1.5885057,Ba5(Sn2S5)2,2.6315789473684212,1.4220269564322416
DiffCSP-gen,formula_BaLa(CuO2)2_relaxed.cif,-0.0017219931,-0.1761667480223886,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLa(CuO2)2_relaxed.cif,-2.2524066,BaLa(CuO2)2,3.375,1.8666480653835098
DiffCSP-gen,formula_Ag7Sn_relaxed.cif,-0.0004107952,-0.8491509487485593,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag7Sn_relaxed.cif,0.0096125305,Ag7Sn,7.0,1.224744871391589
DiffCSP-gen,formula_AlAgSn(I2Br)2_relaxed.cif,1.001519,-0.1539045143572255,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlAgSn(I2Br)2_relaxed.cif,-0.8813119,AlAgSn(I2Br)2,2.0,0.816496580927726
DiffCSP-gen,formula_BaP4_relaxed.cif,1.0006382,-0.0516398123261567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaP4_relaxed.cif,-0.53489506,BaP4,3.15,1.6815171720800235
DiffCSP-gen,formula_BaLa(CuO3)2_relaxed.cif,-0.0018465407,-1.472249404588057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLa(CuO3)2_relaxed.cif,-2.0553448,BaLa(CuO3)2,4.8,3.919183588453085
DiffCSP-gen,formula_BaNaLiPr(CoO3)3_relaxed.cif,-0.00077749416,-0.0554412671760816,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNaLiPr(CoO3)3_relaxed.cif,-1.9595485,BaNaLiPr(CoO3)3,3.125,2.1758618981911515
DiffCSP-gen,formula_BaSrTiVO6_relaxed.cif,0.99687874,-0.1510960542668198,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrTiVO6_relaxed.cif,-3.197397,BaSrTiVO6,4.0,4.147288270665544
DiffCSP-gen,formula_Ag3Sb2(TeAs)2_relaxed.cif,-0.00017707795,-0.5641108541356198,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag3Sb2(TeAs)2_relaxed.cif,-0.04030651,Ag3Sb2(TeAs)2,3.7777777777777777,1.314684396244359
DiffCSP-gen,formula_Ba2V4SnS7_relaxed.cif,0.0011462234,-0.4509514869846915,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2V4SnS7_relaxed.cif,-1.4619161,Ba2V4SnS7,3.9285714285714284,1.9072899889740984
DiffCSP-gen,formula_Ba2ErZnInFeSn5As8Br_relaxed.cif,0.001788035,-0.0509990053434442,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2ErZnInFeSn5As8Br_relaxed.cif,-0.5685391,Ba2ErZnInFeSn5As8Br,3.4,1.3928388277184118
DiffCSP-gen,formula_AgPtS4_relaxed.cif,-0.00078620017,-0.6495905588934495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgPtS4_relaxed.cif,-0.5138701,AgPtS4,2.6666666666666665,2.3570226039551585
DiffCSP-gen,formula_BaNd(CuO3)2_relaxed.cif,-0.0016470551,-3.0409250724939745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNd(CuO3)2_relaxed.cif,-2.0462039,BaNd(CuO3)2,4.8,3.919183588453085
DiffCSP-gen,formula_AsW5Se6S_relaxed.cif,-0.0007857755,-1.6696864022019005,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsW5Se6S_relaxed.cif,-0.43158576,AsW5Se6S,3.6923076923076925,1.3803352649943352
DiffCSP-gen,formula_BaEu(PO4)2_relaxed.cif,0.00034233183,-3.975564008853329e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaEu(PO4)2_relaxed.cif,-2.9035804,BaEu(PO4)2,2.6666666666666665,2.6246692913372702
DiffCSP-gen,formula_AlZn2FeS6_relaxed.cif,0.99846554,-0.1759387190792022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlZn2FeS6_relaxed.cif,-0.9793104,AlZn2FeS6,3.3,1.1
DiffCSP-gen,formula_AlSiO4_relaxed.cif,0.99938774,-0.212491600697985,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSiO4_relaxed.cif,-2.464434,AlSiO4,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_BaCaHoMnO6_relaxed.cif,0.00057701394,-2.0358349367701623,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCaHoMnO6_relaxed.cif,-2.8471406,BaCaHoMnO6,2.8,2.227105745132009
DiffCSP-gen,formula_Ba2CaTaO6_relaxed.cif,0.99777687,-0.1470815247130051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CaTaO6_relaxed.cif,-3.2927284,Ba2CaTaO6,2.8,2.227105745132009
DiffCSP-gen,formula_AlGeIr2_relaxed.cif,0.00016049668,-1.8391019238933983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGeIr2_relaxed.cif,-0.62976557,AlGeIr2,8.0,0.0
DiffCSP-gen,formula_AlGa_relaxed.cif,-0.0003116317,-0.5450249837380956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGa_relaxed.cif,-0.07938676,AlGa,12.0,0.0
DiffCSP-gen,formula_Al3F11_relaxed.cif,1.0024579,-0.2751701504010573,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3F11_relaxed.cif,-3.5702498,Al3F11,2.4285714285714284,1.635074734608514
DiffCSP-gen,formula_BaSb_relaxed.cif,0.9996635,-0.7320168397331065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSb_relaxed.cif,-1.1525269,BaSb,6.0,0.0
DiffCSP-gen,formula_Ag6SbIO6_relaxed.cif,0.009343684,-0.1064933954929193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag6SbIO6_relaxed.cif,-0.7480757,Ag6SbIO6,2.7142857142857144,1.2205719636167902
DiffCSP-gen,formula_BaCeGdAuO6_relaxed.cif,0.99874735,-0.1298149696718886,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCeGdAuO6_relaxed.cif,-2.8998427,BaCeGdAuO6,3.2,2.1354156504062622
DiffCSP-gen,formula_Ba2ZrBiO6_relaxed.cif,0.00157056,-9.153209504164398,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2ZrBiO6_relaxed.cif,-2.9198146,Ba2ZrBiO6,3.4,1.7435595774162693
DiffCSP-gen,formula_BCl2_relaxed.cif,0.99875844,-0.4307732431328757,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BCl2_relaxed.cif,-0.99541926,BCl2,2.0,1.0
DiffCSP-gen,formula_BaCu4As2H2O11_relaxed.cif,-1.925975e-05,-0.0517424307109753,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCu4As2H2O11_relaxed.cif,-1.5330154,BaCu4As2H2O11,2.25,1.299038105676658
DiffCSP-gen,formula_BaLiSi4PbO9_relaxed.cif,0.997754,-0.3751293199508921,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiSi4PbO9_relaxed.cif,-2.8511515,BaLiSi4PbO9,2.375,1.2183492931011204
DiffCSP-gen,formula_Ba2ZnCd5Te7As3_relaxed.cif,0.997365,-0.6816599906218327,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2ZnCd5Te7As3_relaxed.cif,-0.7345412,Ba2ZnCd5Te7As3,3.2777777777777777,0.9891385452647142
DiffCSP-gen,formula_BaPt_relaxed.cif,-0.00072013587,-8.029573368765138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaPt_relaxed.cif,-0.81531286,BaPt,4.0,2.0
DiffCSP-gen,formula_BaSrCu2O5_relaxed.cif,-0.0028912015,-0.2060865588418677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrCu2O5_relaxed.cif,-1.9232657,BaSrCu2O5,3.7777777777777777,2.9731307022799225
DiffCSP-gen,formula_Ba3Yb_relaxed.cif,-0.0014204197,-6.620147534436843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Yb_relaxed.cif,-0.041052535,Ba3Yb,8.0,0.0
DiffCSP-gen,formula_BaErCu6S7_relaxed.cif,1.0018823,-0.0855870196154446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaErCu6S7_relaxed.cif,-1.0229577,BaErCu6S7,3.7333333333333334,1.3888444437333105
DiffCSP-gen,formula_BaMg3FePO9_relaxed.cif,0.9978595,-0.2529329579594173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMg3FePO9_relaxed.cif,-2.6125739,BaMg3FePO9,2.6666666666666665,1.6599866130651644
DiffCSP-gen,formula_BaSn3Br8_relaxed.cif,1.0001839,-0.5336442092651029,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSn3Br8_relaxed.cif,-1.2243468,BaSn3Br8,2.5833333333333335,1.6562172428626492
DiffCSP-gen,formula_Ba2TbReO6_relaxed.cif,-0.0022545531,-2.811090699165135e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2TbReO6_relaxed.cif,-3.0532057,Ba2TbReO6,4.2,4.354308211415448
DiffCSP-gen,formula_Ba2TbFeO6_relaxed.cif,0.00051920116,-2.2236671573339857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2TbFeO6_relaxed.cif,-2.6784978,Ba2TbFeO6,4.2,4.354308211415448
DiffCSP-gen,formula_AgPF4_relaxed.cif,1.0018448,-1.368699384615149,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgPF4_relaxed.cif,-2.3051167,AgPF4,1.6666666666666667,0.9428090415820634
DiffCSP-gen,formula_AlSiPH2O7_relaxed.cif,0.9996009,-0.5065389462609514,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSiPH2O7_relaxed.cif,-2.66251,AlSiPH2O7,1.9166666666666667,1.4409680388158819
DiffCSP-gen,formula_Al7Pt_relaxed.cif,0.0004054606,-1.830452050461789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al7Pt_relaxed.cif,-0.37170994,Al7Pt,7.125,1.6153559979150107
DiffCSP-gen,formula_Al2ZnNi9_relaxed.cif,0.0007378943,-1.2867399997771348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2ZnNi9_relaxed.cif,-0.31120813,Al2ZnNi9,12.0,0.0
DiffCSP-gen,formula_Ba4YbTe6Pd_relaxed.cif,0.9990946,-0.061111585937583,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4YbTe6Pd_relaxed.cif,-1.6990412,Ba4YbTe6Pd,4.166666666666667,2.3392781412696997
DiffCSP-gen,formula_B2P2HO10F_relaxed.cif,0.9974152,-0.9541719226570016,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B2P2HO10F_relaxed.cif,-2.1227655,B2P2HO10F,1.625,0.9921567416492215
DiffCSP-gen,formula_BaSr_relaxed.cif,-0.001956068,-3.4090113759377295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSr_relaxed.cif,-0.021517128,BaSr,8.0,0.0
DiffCSP-gen,formula_AlPd3_relaxed.cif,0.00031897798,-0.0442895551631098,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlPd3_relaxed.cif,-0.658283,AlPd3,10.416666666666666,1.3202482931462383
DiffCSP-gen,formula_AlH8C2O9_relaxed.cif,0.9990879,-1.2412855654628907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlH8C2O9_relaxed.cif,-1.588117,AlH8C2O9,1.35,0.7921489758877431
DiffCSP-gen,formula_Ba2BC3O8_relaxed.cif,1.0010105,-3.1008855282822942,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2BC3O8_relaxed.cif,-2.2974904,Ba2BC3O8,2.5714285714285716,1.9166296949998198
DiffCSP-gen,formula_Ba2AgP3Pd2_relaxed.cif,0.0010651276,-1.1797773257458837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2AgP3Pd2_relaxed.cif,-0.80071175,Ba2AgP3Pd2,4.5,3.7080992435478315
DiffCSP-gen,formula_BaLaTlCd_relaxed.cif,-0.00030145794,-0.0643355494102843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLaTlCd_relaxed.cif,-0.33676705,BaLaTlCd,8.0,2.0
DiffCSP-gen,formula_AsCl2_relaxed.cif,1.0008589,-0.3506731253510859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsCl2_relaxed.cif,-1.1091298,AsCl2,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_BaLaCu2O5_relaxed.cif,-0.0022293292,-5.288859735668575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLaCu2O5_relaxed.cif,-2.2383854,BaLaCu2O5,4.444444444444445,3.337034981706935
DiffCSP-gen,formula_AgHg2Br5_relaxed.cif,0.99954855,-0.560020649278248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgHg2Br5_relaxed.cif,-0.723299,AgHg2Br5,2.375,1.1110243021644486
DiffCSP-gen,formula_AcMgHg2_relaxed.cif,-0.0012775548,-6.492621003835786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcMgHg2_relaxed.cif,-0.42904046,AcMgHg2,8.0,0.0
DiffCSP-gen,formula_Ag4Sn_relaxed.cif,-0.00073138997,-9.390634991521217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag4Sn_relaxed.cif,0.016304865,Ag4Sn,12.0,0.0
DiffCSP-gen,formula_Ba2CoCu(SN2)2_relaxed.cif,0.42046374,-0.0716410734236529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CoCu(SN2)2_relaxed.cif,-0.72418225,Ba2CoCu(SN2)2,1.5,0.6708203932499369
DiffCSP-gen,formula_BaCaTi2O6_relaxed.cif,1.0013236,-2.5073159335484885,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCaTi2O6_relaxed.cif,-3.4914575,BaCaTi2O6,2.8,2.1354156504062622
DiffCSP-gen,formula_Be2FeCo_relaxed.cif,-0.0018665306,-1.3682093496221876e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2FeCo_relaxed.cif,-0.23786804,Be2FeCo,8.0,0.0
DiffCSP-gen,formula_Al4Co8NiGeP4_relaxed.cif,-0.0009622425,-0.1783022807921696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4Co8NiGeP4_relaxed.cif,-0.59448344,Al4Co8NiGeP4,4.5,1.9507833184532708
DiffCSP-gen,formula_Al3TeI16_relaxed.cif,0.9993733,-0.0443869818388282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3TeI16_relaxed.cif,-0.77279866,Al3TeI16,1.6,1.0677078252031311
DiffCSP-gen,formula_AuCl2_relaxed.cif,8.317083e-05,-1.3570459858976447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AuCl2_relaxed.cif,-0.58833396,AuCl2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_BH10NCl6_relaxed.cif,0.9988756,-0.6026699814098558,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BH10NCl6_relaxed.cif,-0.8256329,BH10NCl6,1.2222222222222223,0.7114582486036499
DiffCSP-gen,formula_Ba3H6O7_relaxed.cif,0.9994415,-0.924345247466158,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3H6O7_relaxed.cif,-1.974382,Ba3H6O7,2.1875,2.4803918541230536
DiffCSP-gen,formula_BaTe_relaxed.cif,0.9988035,-7.575739521475849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTe_relaxed.cif,-1.8358215,BaTe,6.0,0.0
DiffCSP-gen,formula_BaNaUCl4_relaxed.cif,-0.0008250773,-0.5017976340389757,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNaUCl4_relaxed.cif,-2.0997303,BaNaUCl4,4.428571428571429,1.761261143705422
DiffCSP-gen,formula_Ba3Fe3SbS9_relaxed.cif,0.29977706,-0.0547220810246259,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Fe3SbS9_relaxed.cif,-1.3413842,Ba3Fe3SbS9,2.9375,1.8864235340983213
DiffCSP-gen,formula_Ba2TbTiO6_relaxed.cif,0.002964221,-1.2911743728247948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2TbTiO6_relaxed.cif,-3.4279845,Ba2TbTiO6,4.2,4.354308211415448
DiffCSP-gen,formula_Ba2Mg3FeO6_relaxed.cif,0.99806046,-2.082270451278311e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Mg3FeO6_relaxed.cif,-2.743231,Ba2Mg3FeO6,4.666666666666667,1.795054935711501
DiffCSP-gen,formula_BaGdCrO4F_relaxed.cif,0.9987985,-6.106251577608512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaGdCrO4F_relaxed.cif,-3.1966763,BaGdCrO4F,2.5,1.224744871391589
DiffCSP-gen,formula_Ag2Sn2GeSbTe3_relaxed.cif,0.0015763119,-0.7604793337207356,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag2Sn2GeSbTe3_relaxed.cif,-0.10502531,Ag2Sn2GeSbTe3,4.333333333333333,1.1547005383792515
DiffCSP-gen,formula_Ba4Ga6Rh4I_relaxed.cif,0.0004608333,-0.0141204280329204,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Ga6Rh4I_relaxed.cif,-0.75495934,Ba4Ga6Rh4I,4.066666666666666,1.4360439485692011
DiffCSP-gen,formula_AlZn2Co_relaxed.cif,0.00039808452,-3.382721501303988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlZn2Co_relaxed.cif,-0.08113539,AlZn2Co,10.0,0.0
DiffCSP-gen,formula_AlZn6Mo2Pd2W_relaxed.cif,0.00084374845,-1.5386889147482647,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlZn6Mo2Pd2W_relaxed.cif,-0.18952307,AlZn6Mo2Pd2W,7.083333333333333,1.4409680388158819
DiffCSP-gen,formula_AgBi6Pt5_relaxed.cif,-0.0016450137,-0.1910519985751131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgBi6Pt5_relaxed.cif,-0.16794766,AgBi6Pt5,6.75,1.1636866703140785
DiffCSP-gen,formula_Ba2PrSbO6_relaxed.cif,1.0014244,-0.0814906116775227,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2PrSbO6_relaxed.cif,-2.995111,Ba2PrSbO6,2.8,2.227105745132009
DiffCSP-gen,formula_Be2V3_relaxed.cif,-0.0012437478,-2.38929617002121e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2V3_relaxed.cif,-0.18641207,Be2V3,3.6,2.2449944320643644
DiffCSP-gen,formula_BaCaSmEuCu3BiClO11_relaxed.cif,-0.00047571212,-0.4820994309003267,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCaSmEuCu3BiClO11_relaxed.cif,-1.9512616,BaCaSmEuCu3BiClO11,3.35,1.9306734576307827
DiffCSP-gen,formula_AcN_relaxed.cif,0.0005773641,-0.960816295822176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcN_relaxed.cif,-1.2070117,AcN,6.0,0.0
DiffCSP-gen,formula_BaSe9_relaxed.cif,0.9999069,-0.1187114409906949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSe9_relaxed.cif,-0.8093858,BaSe9,2.35,1.7684739183827396
DiffCSP-gen,formula_Ba4FeCu3O10_relaxed.cif,-0.0017582551,-1.534070814304592e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4FeCu3O10_relaxed.cif,-1.9927747,Ba4FeCu3O10,4.222222222222222,3.2923405311175675
DiffCSP-gen,formula_AlCr_relaxed.cif,9.642914e-05,-3.8386504680225455,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCr_relaxed.cif,0.14375949,AlCr,12.0,0.0
DiffCSP-gen,formula_BH9CCl4O5_relaxed.cif,0.9981322,-0.4066103000383203,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BH9CCl4O5_relaxed.cif,-1.2278643,BH9CCl4O5,1.3,0.6403124237432849
DiffCSP-gen,formula_BaLaCoBiSeO5_relaxed.cif,-0.00012569502,-6.959442509421377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLaCoBiSeO5_relaxed.cif,-2.17503,BaLaCoBiSeO5,3.4,1.9595917942265424
DiffCSP-gen,formula_BaSrErZrO5_relaxed.cif,0.98242354,-0.5386022121633368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrErZrO5_relaxed.cif,-3.5462384,BaSrErZrO5,3.0,1.4142135623730951
DiffCSP-gen,formula_BaFe5O12_relaxed.cif,0.9990201,-0.6249538360035867,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaFe5O12_relaxed.cif,-1.3821248,BaFe5O12,2.7222222222222223,1.4834477692020767
DiffCSP-gen,formula_As4PbSe8SCl_relaxed.cif,0.9993174,-0.8865025556862658,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As4PbSe8SCl_relaxed.cif,-0.42554247,As4PbSe8SCl,2.0,0.6324555320336759
DiffCSP-gen,formula_Ba2NaZr(CuS3)2_relaxed.cif,1.0001596,-0.4321897284167434,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2NaZr(CuS3)2_relaxed.cif,-1.5732672,Ba2NaZr(CuS3)2,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_B5Rh4_relaxed.cif,-0.0006304011,-2.059502925139005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B5Rh4_relaxed.cif,-0.31849045,B5Rh4,3.6666666666666665,2.1081851067789197
DiffCSP-gen,formula_Ba(AsPt)2_relaxed.cif,-0.0008251332,3.0806395050854265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(AsPt)2_relaxed.cif,-0.8105713,Ba(AsPt)2,6.0,4.0
DiffCSP-gen,formula_Ba(AsSe2)4_relaxed.cif,0.99992585,-0.0823900659475345,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(AsSe2)4_relaxed.cif,-0.65544486,Ba(AsSe2)4,2.3846153846153846,1.5461347109416752
DiffCSP-gen,formula_Be3Ga_relaxed.cif,-0.0012088977,-1.415105286033669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be3Ga_relaxed.cif,0.2654672,Be3Ga,12.0,0.0
DiffCSP-gen,formula_BaNaCaLaU2(BiO6)2_relaxed.cif,0.99938524,-0.0809219113211248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNaCaLaU2(BiO6)2_relaxed.cif,-3.088539,BaNaCaLaU2(BiO6)2,2.9,1.6703293088490065
DiffCSP-gen,formula_AlGaNi2_relaxed.cif,-0.00016591325,-6.053891979035353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGaNi2_relaxed.cif,-0.5434991,AlGaNi2,8.0,0.0
DiffCSP-gen,formula_BaEuTiMnO6_relaxed.cif,0.62193465,-8.51707320419951,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaEuTiMnO6_relaxed.cif,-3.055614,BaEuTiMnO6,4.6,3.583294573433783
DiffCSP-gen,formula_AlV5GaSi_relaxed.cif,-0.00035903975,-1.569437624184319,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlV5GaSi_relaxed.cif,-0.30589393,AlV5GaSi,7.75,0.4330127018922193
DiffCSP-gen,formula_Ba5Au9_relaxed.cif,0.00067552924,-7.555209119445457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5Au9_relaxed.cif,-0.7203709,Ba5Au9,4.428571428571429,2.290174220268771
DiffCSP-gen,formula_BaI2_relaxed.cif,1.000788,-0.6567432673442539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaI2_relaxed.cif,-1.7956666,BaI2,4.666666666666667,2.8674417556808756
DiffCSP-gen,formula_Al3AsOF11_relaxed.cif,1.001617,-1.177373748038853,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3AsOF11_relaxed.cif,-3.3293586,Al3AsOF11,1.75,1.0897247358851685
DiffCSP-gen,formula_Ba2CeHgO4_relaxed.cif,-0.0013889447,-0.3483385502744147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CeHgO4_relaxed.cif,-2.8078222,Ba2CeHgO4,2.75,1.5612494995995996
DiffCSP-gen,formula_AlPd7_relaxed.cif,0.00020994246,-6.09387490392447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlPd7_relaxed.cif,-0.40692502,AlPd7,12.0,0.0
DiffCSP-gen,formula_BaLaCdCuAg6_relaxed.cif,-0.0004475154,-6.915825417158542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLaCdCuAg6_relaxed.cif,-0.22740151,BaLaCdCuAg6,5.6,2.870540018881465
DiffCSP-gen,formula_B4F15_relaxed.cif,0.99969435,-0.4788855822016053,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4F15_relaxed.cif,-2.789209,B4F15,1.5263157894736843,1.0447070126989058
DiffCSP-gen,formula_BaSrMgWO6_relaxed.cif,1.0019398,-0.9028797908612984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrMgWO6_relaxed.cif,-2.9530575,BaSrMgWO6,4.5,3.442382895611701
DiffCSP-gen,formula_Ba2ErMg2Zn2Cu2SiAs4_relaxed.cif,0.0012186393,-0.9076666338588212,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2ErMg2Zn2Cu2SiAs4_relaxed.cif,-0.67204225,Ba2ErMg2Zn2Cu2SiAs4,3.9285714285714284,1.8694646183289145
DiffCSP-gen,formula_BaCe2Pt2Au3S7_relaxed.cif,1.0002799,-0.3033742567804353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCe2Pt2Au3S7_relaxed.cif,-1.3322213,BaCe2Pt2Au3S7,3.0,1.7888543819998317
DiffCSP-gen,formula_Ba(H2O)3_relaxed.cif,0.9983592,-0.8249884812977611,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(H2O)3_relaxed.cif,-1.3261974,Ba(H2O)3,1.6,1.2
DiffCSP-gen,formula_BaMg5N5O_relaxed.cif,1.0005147,-1.164274729933701,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMg5N5O_relaxed.cif,-1.1710289,BaMg5N5O,3.0833333333333335,1.1873172373979173
DiffCSP-gen,formula_BaAs3_relaxed.cif,-0.0009055063,-0.0234898492718378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAs3_relaxed.cif,-0.6340937,BaAs3,3.4375,2.262983373778959
DiffCSP-gen,formula_Ba5Tl12Cd_relaxed.cif,-0.001333259,-0.0111746927449751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5Tl12Cd_relaxed.cif,-0.32134774,Ba5Tl12Cd,6.5,1.9790570145063195
DiffCSP-gen,formula_BaNaN_relaxed.cif,-0.001787249,-0.5326975791753631,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNaN_relaxed.cif,-0.19176002,BaNaN,4.0,1.4142135623730951
DiffCSP-gen,formula_BaNa(PrSe2)4_relaxed.cif,0.99981916,-8.658514659543203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNa(PrSe2)4_relaxed.cif,-1.8712142,BaNa(PrSe2)4,7.142857142857143,0.832993127835043
DiffCSP-gen,formula_AgH3(ClO)2_relaxed.cif,0.9988128,-1.165142107842066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgH3(ClO)2_relaxed.cif,-0.8865361,AgH3(ClO)2,1.375,0.6959705453537527
DiffCSP-gen,formula_Ba8SrTl6Bi_relaxed.cif,-0.0019250736,-5.450785775483584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba8SrTl6Bi_relaxed.cif,-0.44021407,Ba8SrTl6Bi,6.25,1.6770509831248424
DiffCSP-gen,formula_BaLi7MgGaFeO9_relaxed.cif,0.99943995,-0.2081420904099541,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLi7MgGaFeO9_relaxed.cif,-2.2128,BaLi7MgGaFeO9,3.65,1.0136567466356647
DiffCSP-gen,formula_Al3H8O9_relaxed.cif,0.9985962,-0.9090642001742384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3H8O9_relaxed.cif,-2.121452,Al3H8O9,2.0,1.7888543819998317
DiffCSP-gen,formula_As2P2(O2F)3_relaxed.cif,1.001347,-1.07014664144661,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As2P2(O2F)3_relaxed.cif,-2.3341665,As2P2(O2F)3,1.8461538461538463,1.2917581249035894
DiffCSP-gen,formula_BaTiVO5_relaxed.cif,0.99959767,-0.7250258408179309,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTiVO5_relaxed.cif,-3.1246815,BaTiVO5,2.25,1.299038105676658
DiffCSP-gen,formula_BaSr4AlGe7_relaxed.cif,-0.0006665662,-0.0615963162571409,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSr4AlGe7_relaxed.cif,-0.567611,BaSr4AlGe7,5.230769230769231,3.0167187001734734
DiffCSP-gen,formula_Al6CoCu2_relaxed.cif,0.00036374852,-1.1710084622522285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al6CoCu2_relaxed.cif,-0.3418963,Al6CoCu2,7.333333333333333,2.357022603955158
DiffCSP-gen,formula_BaUCl6_relaxed.cif,0.9997307,-0.0599375249910041,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaUCl6_relaxed.cif,-2.4960053,BaUCl6,2.4375,2.524102563288584
DiffCSP-gen,formula_AgBiTe2_relaxed.cif,0.00093803555,-0.123433722197038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgBiTe2_relaxed.cif,-0.08938806,AgBiTe2,6.0,0.0
DiffCSP-gen,formula_Al5Cu3Ni4_relaxed.cif,0.0008176565,-1.217103684887221e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5Cu3Ni4_relaxed.cif,-0.42542806,Al5Cu3Ni4,10.666666666666666,0.9428090415820632
DiffCSP-gen,formula_Al4Co10SnGe_relaxed.cif,0.00047810003,-1.3182517464886906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4Co10SnGe_relaxed.cif,-0.27514434,Al4Co10SnGe,6.75,1.3919410907075054
DiffCSP-gen,formula_AcCd_relaxed.cif,-0.00083592534,-5.6255543187532334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcCd_relaxed.cif,-0.29124916,AcCd,8.0,0.0
DiffCSP-gen,formula_Ba2YbMoO6_relaxed.cif,0.0012166053,-2.188598081115978,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2YbMoO6_relaxed.cif,-2.9747567,Ba2YbMoO6,4.2,4.354308211415448
DiffCSP-gen,formula_Al2Hg2As2OF13_relaxed.cif,1.0005925,-0.4528488016295711,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Hg2As2OF13_relaxed.cif,-2.7713752,Al2Hg2As2OF13,1.9,1.4106735979665888
DiffCSP-gen,formula_AlFe_relaxed.cif,-0.00069734454,-1.3325647019899506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFe_relaxed.cif,-0.37154418,AlFe,8.0,0.0
DiffCSP-gen,formula_AlPd_relaxed.cif,0.00077722967,-1.2735390437667705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlPd_relaxed.cif,-0.7986325,AlPd,6.0,0.0
DiffCSP-gen,formula_AlGe3Pd2Au_relaxed.cif,0.00056589395,-0.0872872868731571,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGe3Pd2Au_relaxed.cif,-0.3533454,AlGe3Pd2Au,4.571428571428571,1.3997084244475304
DiffCSP-gen,formula_Ba5CN10Cl3O_relaxed.cif,1.0012461,-0.1617615067257843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5CN10Cl3O_relaxed.cif,-1.275773,Ba5CN10Cl3O,2.1,1.6401219466856727
DiffCSP-gen,formula_Ba3Co7Si8_relaxed.cif,0.00070474297,-0.0618879346688663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Co7Si8_relaxed.cif,-0.48295888,Ba3Co7Si8,5.888888888888889,2.960647243216495
DiffCSP-gen,formula_AlNi2Pd7_relaxed.cif,0.00012991577,-1.0417247240800357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlNi2Pd7_relaxed.cif,-0.31176066,AlNi2Pd7,12.0,0.0
DiffCSP-gen,formula_AsBr2O7_relaxed.cif,0.92554855,-0.5135046589538474,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsBr2O7_relaxed.cif,-0.61534226,AsBr2O7,1.55,0.8046738469715542
DiffCSP-gen,formula_AlGaRh2_relaxed.cif,-0.00038520247,-1.0990757246027665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGaRh2_relaxed.cif,-0.9001634,AlGaRh2,8.0,0.0
DiffCSP-gen,formula_AcCuO2_relaxed.cif,-0.00012050569,-2.9984260250117045,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcCuO2_relaxed.cif,-2.4160898,AcCuO2,3.25,1.299038105676658
DiffCSP-gen,formula_Ba3TbCu2Br2O5_relaxed.cif,-0.00053798035,-0.359968380518565,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3TbCu2Br2O5_relaxed.cif,-2.399452,Ba3TbCu2Br2O5,2.1538461538461537,1.166596222161777
DiffCSP-gen,formula_AlSiNi_relaxed.cif,0.0009013638,-7.728069322765875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSiNi_relaxed.cif,-0.46198958,AlSiNi,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Ac2LaEu_relaxed.cif,-0.0014750883,-7.483306629445776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac2LaEu_relaxed.cif,0.008880332,Ac2LaEu,12.0,0.0
DiffCSP-gen,formula_Ag3Au_relaxed.cif,-0.00080290437,-6.46620991521297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag3Au_relaxed.cif,-0.029921964,Ag3Au,12.0,0.0
DiffCSP-gen,formula_BaMnNiO4_relaxed.cif,-0.0018591397,-0.224550759124255,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMnNiO4_relaxed.cif,-1.8540748,BaMnNiO4,3.5714285714285716,1.5907898179514348
DiffCSP-gen,formula_BaPdO3_relaxed.cif,0.0011761114,-6.540136742918854,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaPdO3_relaxed.cif,-1.8514562,BaPdO3,4.8,3.919183588453085
DiffCSP-gen,formula_AlNi6I4N_relaxed.cif,5.7991594e-05,-0.1248698246078083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlNi6I4N_relaxed.cif,-0.23934369,AlNi6I4N,3.9166666666666665,2.396467307424734
DiffCSP-gen,formula_Ba3Tl(As2S3)2_relaxed.cif,1.0006952,-0.0668376111516777,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Tl(As2S3)2_relaxed.cif,-1.2183708,Ba3Tl(As2S3)2,2.4285714285714284,1.8789923482808435
DiffCSP-gen,formula_Al11Zn4Fe_relaxed.cif,0.00037422776,-0.0200852551328792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al11Zn4Fe_relaxed.cif,-0.1260689,Al11Zn4Fe,6.0625,2.4101024355823553
DiffCSP-gen,formula_AlGe_relaxed.cif,-4.829839e-05,-0.3683454590018242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGe_relaxed.cif,0.09819141,AlGe,7.833333333333333,1.3437096247164249
DiffCSP-gen,formula_Ba3Ag(AsO3)4_relaxed.cif,1.0001191,-0.2690003508577678,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Ag(AsO3)4_relaxed.cif,-2.237047,Ba3Ag(AsO3)4,2.3,1.7349351572897473
DiffCSP-gen,formula_AuSe19_relaxed.cif,0.99963415,-0.0150867689392979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AuSe19_relaxed.cif,-0.4115095,AuSe19,2.0,0.6324555320336759
DiffCSP-gen,formula_BaZr3I13_relaxed.cif,1.00122,-0.1102185722693434,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaZr3I13_relaxed.cif,-1.2299119,BaZr3I13,2.176470588235294,1.5429267116004706
DiffCSP-gen,formula_Ba3Fe5SbO8_relaxed.cif,0.46035543,-0.0796731648678548,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Fe5SbO8_relaxed.cif,-1.8945842,Ba3Fe5SbO8,2.764705882352941,1.2141039670911935
DiffCSP-gen,formula_Be2IrPt_relaxed.cif,-0.00095818564,-1.0943951922110288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2IrPt_relaxed.cif,-0.6795211,Be2IrPt,8.0,0.0
DiffCSP-gen,formula_Ac2SnAs_relaxed.cif,0.0012740828,-2.8532592084806847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac2SnAs_relaxed.cif,-0.944448,Ac2SnAs,8.0,0.0
DiffCSP-gen,formula_Al2CuPd_relaxed.cif,0.0012579486,-1.3562465442599554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2CuPd_relaxed.cif,-0.61633205,Al2CuPd,8.0,0.0
DiffCSP-gen,formula_BaSr3LiScU2O12_relaxed.cif,0.99968266,-0.3221947238870531,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSr3LiScU2O12_relaxed.cif,-3.5037928,BaSr3LiScU2O12,2.9,1.6093476939431082
DiffCSP-gen,formula_AcPrAg2_relaxed.cif,-0.00043661892,-9.3560661688275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcPrAg2_relaxed.cif,-0.24505569,AcPrAg2,8.0,0.0
DiffCSP-gen,formula_BaAsPt_relaxed.cif,0.0005550273,-1.075970316815046e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAsPt_relaxed.cif,-1.0161326,BaAsPt,6.0,4.242640687119285
DiffCSP-gen,formula_Ba2AcEu_relaxed.cif,-0.0015962198,-8.004883613088868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2AcEu_relaxed.cif,0.029592752,Ba2AcEu,12.0,0.0
DiffCSP-gen,formula_BaCuF4_relaxed.cif,0.014950106,-3.379973596463072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCuF4_relaxed.cif,-3.0050511,BaCuF4,2.6666666666666665,2.6246692913372702
DiffCSP-gen,formula_AlZnNi6_relaxed.cif,0.000632748,-6.791161691551952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlZnNi6_relaxed.cif,-0.24932033,AlZnNi6,12.0,0.0
DiffCSP-gen,formula_B4O5F7_relaxed.cif,0.9993459,-2.21759117260884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4O5F7_relaxed.cif,-2.4645958,B4O5F7,1.625,0.8569568250501305
DiffCSP-gen,formula_BaSr(FeO3)2_relaxed.cif,-0.0010919794,-1.3117018917535477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSr(FeO3)2_relaxed.cif,-2.2181215,BaSr(FeO3)2,4.8,3.919183588453085
DiffCSP-gen,formula_As7O13_relaxed.cif,1.0009788,-0.6658306921669613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As7O13_relaxed.cif,-1.5827881,As7O13,2.3,0.9
DiffCSP-gen,formula_BaSrEuWO6_relaxed.cif,0.9973022,-1.2861973741333228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrEuWO6_relaxed.cif,-3.008361,BaSrEuWO6,2.8,2.227105745132009
DiffCSP-gen,formula_Al3H2_relaxed.cif,0.00025953352,-1.1659290484137554,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3H2_relaxed.cif,-0.15179004,Al3H2,4.8,3.6000000000000005
DiffCSP-gen,formula_BaGaS2_relaxed.cif,1.0005667,-0.8767271178649668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaGaS2_relaxed.cif,-1.7399609,BaGaS2,3.0,2.0
DiffCSP-gen,formula_Ba2CaBiO6_relaxed.cif,0.74068224,-0.3258420660218061,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CaBiO6_relaxed.cif,-2.4752536,Ba2CaBiO6,3.6,1.9595917942265426
DiffCSP-gen,formula_B3Sb3O10_relaxed.cif,0.99980855,-1.0556213818010334,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B3Sb3O10_relaxed.cif,-2.2712474,B3Sb3O10,2.0625,1.248436522214886
DiffCSP-gen,formula_Al3ZnCo2(HO6)2_relaxed.cif,1.0005205,-0.0717708147104889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3ZnCo2(HO6)2_relaxed.cif,-1.783589,Al3ZnCo2(HO6)2,2.5,1.2449899597988732
DiffCSP-gen,formula_Ba4SrErInHg3O10_relaxed.cif,1.0005265,-1.3312512319450067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4SrErInHg3O10_relaxed.cif,-2.317552,Ba4SrErInHg3O10,2.8,1.7492855684535902
DiffCSP-gen,formula_AlFe2Si_relaxed.cif,-0.0003289543,-1.2406829151867945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFe2Si_relaxed.cif,-0.44444665,AlFe2Si,8.0,0.0
DiffCSP-gen,formula_Ac2CdHg_relaxed.cif,-0.00017672405,-4.7442581950572434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac2CdHg_relaxed.cif,-0.3484084,Ac2CdHg,8.0,0.0
DiffCSP-gen,formula_AlSi6AgMo3W_relaxed.cif,0.00070668384,-1.6209143714403793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSi6AgMo3W_relaxed.cif,-0.30067623,AlSi6AgMo3W,6.416666666666667,1.70579079087156
DiffCSP-gen,formula_Al3Bi4O11_relaxed.cif,0.14198166,-4.614499140578097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Bi4O11_relaxed.cif,-2.2723358,Al3Bi4O11,2.4444444444444446,1.5355861067872503
DiffCSP-gen,formula_Ba3(MoO3)2_relaxed.cif,0.9968959,-0.102838815540971,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3(MoO3)2_relaxed.cif,-2.4238164,Ba3(MoO3)2,2.5454545454545454,1.7248787237282068
DiffCSP-gen,formula_Al5Br2O11_relaxed.cif,0.99971247,-0.1681371753573857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5Br2O11_relaxed.cif,-2.3522122,Al5Br2O11,2.611111111111111,0.8258927081843614
DiffCSP-gen,formula_AlVHOF7_relaxed.cif,1.0004201,-1.779555229425542,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlVHOF7_relaxed.cif,-2.901666,AlVHOF7,1.8181818181818181,0.5749595745760689
DiffCSP-gen,formula_AgH2OF_relaxed.cif,0.99893355,-1.0360390930901946,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgH2OF_relaxed.cif,-1.3142115,AgH2OF,1.6,0.4898979485566356
DiffCSP-gen,formula_Ba2ZnF6_relaxed.cif,1.0018922,-3.0125031782337235,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2ZnF6_relaxed.cif,-3.615689,Ba2ZnF6,3.111111111111111,1.5947444549341472
DiffCSP-gen,formula_BaLiAcYb_relaxed.cif,-0.0024740286,-6.274117077040508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiAcYb_relaxed.cif,-0.05409549,BaLiAcYb,8.0,0.0
DiffCSP-gen,formula_AlSiSe2Br3_relaxed.cif,0.9982852,-0.166410892339835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSiSe2Br3_relaxed.cif,-1.1268167,AlSiSe2Br3,2.0714285714285716,1.0326308782000686
DiffCSP-gen,formula_Ba4CdB4O11_relaxed.cif,1.0012394,-0.4600685232865587,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4CdB4O11_relaxed.cif,-2.9441643,Ba4CdB4O11,2.35,1.6515144564913744
DiffCSP-gen,formula_Ba(PRh)2_relaxed.cif,-0.0012283586,-1.1790999141314307e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(PRh)2_relaxed.cif,-1.0060868,Ba(PRh)2,4.8,1.6000000000000003
DiffCSP-gen,formula_Ba4Hg10SbAu5_relaxed.cif,-0.00026679412,-0.2930553490416957,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Hg10SbAu5_relaxed.cif,-0.41782752,Ba4Hg10SbAu5,5.3,1.9000000000000001
DiffCSP-gen,formula_AcTiO3_relaxed.cif,0.00064536184,-1.8970752243170947,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcTiO3_relaxed.cif,-3.5824215,AcTiO3,4.8,3.919183588453085
DiffCSP-gen,formula_Ba2SnPdO6_relaxed.cif,0.0027038306,-2.670480154826115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2SnPdO6_relaxed.cif,-2.1975815,Ba2SnPdO6,4.8,3.919183588453085
DiffCSP-gen,formula_AlCo2Te_relaxed.cif,0.00032918155,-9.002935479935798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCo2Te_relaxed.cif,-0.33978707,AlCo2Te,7.0,1.0
DiffCSP-gen,formula_Ag3As5_relaxed.cif,0.003112696,-0.0642780585525041,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag3As5_relaxed.cif,0.035322145,Ag3As5,3.6875,0.8454843286542927
DiffCSP-gen,formula_AlCu2Ni7_relaxed.cif,0.0010050274,-1.2279945037059566e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCu2Ni7_relaxed.cif,-0.13742223,AlCu2Ni7,12.0,0.0
DiffCSP-gen,formula_Ba2GdCuCl6_relaxed.cif,1.0009305,-0.2847997603692987,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2GdCuCl6_relaxed.cif,-2.3282335,Ba2GdCuCl6,3.3,2.6095976701399777
DiffCSP-gen,formula_Ba3YbBr3Cl_relaxed.cif,0.99887645,-0.0342279509828932,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3YbBr3Cl_relaxed.cif,-1.7218463,Ba3YbBr3Cl,4.125,1.2686114456365274
DiffCSP-gen,formula_AgSn_relaxed.cif,0.0012314953,-0.9072435972769944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgSn_relaxed.cif,0.027767926,AgSn,8.0,0.0
DiffCSP-gen,formula_Al2Ni7Sb6_relaxed.cif,-0.00021268427,-2.9151399159544367,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Ni7Sb6_relaxed.cif,-0.36800468,Al2Ni7Sb6,7.066666666666666,2.7194770739161522
DiffCSP-gen,formula_Ba3GaP2(H2O5)2_relaxed.cif,1.0000677,-0.973295715623796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3GaP2(H2O5)2_relaxed.cif,-2.5590057,Ba3GaP2(H2O5)2,2.15,1.7399712641305316
DiffCSP-gen,formula_BaV2F10_relaxed.cif,1.0025619,-0.5382262446137723,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaV2F10_relaxed.cif,-3.306077,BaV2F10,2.076923076923077,2.0176733920929233
DiffCSP-gen,formula_Ba3Hg7Se8_relaxed.cif,0.99796176,-0.0270801387152498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Hg7Se8_relaxed.cif,-0.9522822,Ba3Hg7Se8,2.4444444444444446,1.5713484026367723
DiffCSP-gen,formula_Al5W3_relaxed.cif,0.00084413216,-5.437481922801473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5W3_relaxed.cif,-0.09623986,Al5W3,9.75,0.4330127018922193
DiffCSP-gen,formula_BaAs4_relaxed.cif,0.9926392,-0.4096208388409766,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAs4_relaxed.cif,-0.5159442,BaAs4,3.25,1.8674849396983098
DiffCSP-gen,formula_Ac3Tl5_relaxed.cif,-0.0005062185,-0.0615653974838264,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac3Tl5_relaxed.cif,-0.33635235,Ac3Tl5,7.25,1.6393596310755
DiffCSP-gen,formula_Be2FeRh_relaxed.cif,-0.0014560781,-2.003914082652727e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2FeRh_relaxed.cif,-0.40190327,Be2FeRh,8.0,0.0
DiffCSP-gen,formula_AlZnGaRh5_relaxed.cif,-0.00077818334,-0.0328190481225881,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlZnGaRh5_relaxed.cif,-0.56073534,AlZnGaRh5,8.25,0.4330127018922193
DiffCSP-gen,formula_Ba2YSnO6_relaxed.cif,-0.00070544705,-1.7065087642231007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2YSnO6_relaxed.cif,-2.9946167,Ba2YSnO6,4.8,3.919183588453085
DiffCSP-gen,formula_Ba4Cd5In2Sb4O_relaxed.cif,-2.0034611e-05,-0.0211796922354447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Cd5In2Sb4O_relaxed.cif,-0.78340125,Ba4Cd5In2Sb4O,3.6875,2.7775607554111215
DiffCSP-gen,formula_Ba4Cu2W2N11_relaxed.cif,0.00053397194,-9.221338840671217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Cu2W2N11_relaxed.cif,-0.6737838,Ba4Cu2W2N11,3.3684210526315788,2.20550808839547
DiffCSP-gen,formula_BaGa2P2O9_relaxed.cif,1.0008111,-0.8586212322097424,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaGa2P2O9_relaxed.cif,-2.720992,BaGa2P2O9,2.357142857142857,1.630387458644761
DiffCSP-gen,formula_AlFe2P9_relaxed.cif,3.899634e-05,-0.0626421053763332,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFe2P9_relaxed.cif,-0.26105556,AlFe2P9,4.666666666666667,1.7480147469502525
DiffCSP-gen,formula_Ba3Ag3Sn3Sb4_relaxed.cif,0.00052201,-0.0192512466700003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Ag3Sn3Sb4_relaxed.cif,-0.5182422,Ba3Ag3Sn3Sb4,5.846153846153846,2.741312258646994
DiffCSP-gen,formula_AlBr3_relaxed.cif,0.9976554,-0.0330832663382587,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlBr3_relaxed.cif,-1.2250354,AlBr3,3.0,1.7320508075688772
DiffCSP-gen,formula_Al13Au3_relaxed.cif,0.00067587197,-0.0348460631842254,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al13Au3_relaxed.cif,-0.15144466,Al13Au3,11.3125,0.982264602843857
DiffCSP-gen,formula_Ba2Al15Co2_relaxed.cif,0.00014438853,-0.0522506630002042,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Al15Co2_relaxed.cif,-0.3233791,Ba2Al15Co2,5.473684210526316,2.9266186893595454
DiffCSP-gen,formula_BaSrCaPr5Te8_relaxed.cif,0.99892557,-3.784069420494381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrCaPr5Te8_relaxed.cif,-1.6993042,BaSrCaPr5Te8,6.0,0.0
DiffCSP-gen,formula_Ba2PaSnO6_relaxed.cif,0.99802816,-14.274744743165508,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2PaSnO6_relaxed.cif,-3.1669745,Ba2PaSnO6,3.4,1.7435595774162693
DiffCSP-gen,formula_AlTlPO5_relaxed.cif,1.0004344,-10.277496319711943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlTlPO5_relaxed.cif,-2.554704,AlTlPO5,2.0,1.3228756555322954
DiffCSP-gen,formula_B3Br_relaxed.cif,0.98363304,-0.140601944806953,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B3Br_relaxed.cif,0.021749467,B3Br,4.0,2.041241452319315
DiffCSP-gen,formula_Al2V11Fe2_relaxed.cif,-0.00087291375,-1.4418883560188068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2V11Fe2_relaxed.cif,-0.17928007,Al2V11Fe2,6.0,1.7888543819998317
DiffCSP-gen,formula_Ba2MgTaO6_relaxed.cif,0.9946567,-6.727811546800849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2MgTaO6_relaxed.cif,-3.260574,Ba2MgTaO6,4.8,3.919183588453085
DiffCSP-gen,formula_Be2H3_relaxed.cif,0.9951923,-4.208594653708469,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2H3_relaxed.cif,-0.06735721,Be2H3,3.6,1.2000000000000002
DiffCSP-gen,formula_AcBi_relaxed.cif,-0.00013194606,-4.8127891112965695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcBi_relaxed.cif,-0.9809965,AcBi,6.0,0.0
DiffCSP-gen,formula_Ag7SbO6_relaxed.cif,0.006477993,-2.290729697542381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag7SbO6_relaxed.cif,-0.69300294,Ag7SbO6,2.5714285714285716,0.9793792286287206
DiffCSP-gen,formula_BaSiAs2_relaxed.cif,-0.0005483553,-0.1297414083348992,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSiAs2_relaxed.cif,-0.5968259,BaSiAs2,4.0,1.4142135623730951
DiffCSP-gen,formula_Ba2Sb3Br13_relaxed.cif,1.0003309,-0.5996975588523729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Sb3Br13_relaxed.cif,-1.3440818,Ba2Sb3Br13,2.2222222222222223,1.987615979999813
DiffCSP-gen,formula_Ba2NaGdTaCrO9_relaxed.cif,0.9983754,-0.1363819982959332,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2NaGdTaCrO9_relaxed.cif,-2.88618,Ba2NaGdTaCrO9,3.4,2.471167065713418
DiffCSP-gen,formula_As6Se3I_relaxed.cif,0.9989897,-0.4307864869907601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As6Se3I_relaxed.cif,-0.12793961,As6Se3I,2.2,0.7483314773547882
DiffCSP-gen,formula_AlAg7S6_relaxed.cif,1.0017974,-0.034361966318191,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlAg7S6_relaxed.cif,-0.49250564,AlAg7S6,2.857142857142857,0.9147320339189784
DiffCSP-gen,formula_AsClO_relaxed.cif,1.000841,-1.3904517021562974,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsClO_relaxed.cif,-1.3731982,AsClO,1.6666666666666667,0.4714045207910317
DiffCSP-gen,formula_Ba4Mn3SbO12_relaxed.cif,-0.00092292204,-2.0128064338953493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Mn3SbO12_relaxed.cif,-2.3726554,Ba4Mn3SbO12,4.8,3.9191835884530843
DiffCSP-gen,formula_AlAs4H3AuO11_relaxed.cif,0.9980624,-0.2386113547822559,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlAs4H3AuO11_relaxed.cif,-1.6460035,AlAs4H3AuO11,2.05,1.023474474522936
DiffCSP-gen,formula_As3PHO9_relaxed.cif,0.9987242,-3.546215121146364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As3PHO9_relaxed.cif,-1.8685058,As3PHO9,1.8571428571428572,1.124858267715973
DiffCSP-gen,formula_BaLiCo4(BiO6)2_relaxed.cif,0.9958013,-0.2318700093238055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiCo4(BiO6)2_relaxed.cif,-1.5260575,BaLiCo4(BiO6)2,2.7,1.7349351572897473
DiffCSP-gen,formula_AlCo3N_relaxed.cif,0.0006803088,-1.0745785159281665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCo3N_relaxed.cif,-0.37981558,AlCo3N,4.8,3.919183588453085
DiffCSP-gen,formula_AlRu_relaxed.cif,-0.00069677085,-1.2460645677416978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlRu_relaxed.cif,-0.6872902,AlRu,8.0,0.0
DiffCSP-gen,formula_BaPbS2_relaxed.cif,0.9983139,-0.7810295034758837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaPbS2_relaxed.cif,-1.6541522,BaPbS2,6.0,0.0
DiffCSP-gen,formula_BaNpO3_relaxed.cif,1.0242769,-3.7161248170241032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNpO3_relaxed.cif,-3.4064717,BaNpO3,4.8,3.919183588453085
DiffCSP-gen,formula_Ba3SrN9Cl7_relaxed.cif,1.0013621,-0.938152185619886,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3SrN9Cl7_relaxed.cif,-1.6219811,Ba3SrN9Cl7,3.05,2.132486811213612
DiffCSP-gen,formula_AlFeIr2_relaxed.cif,0.0004082136,-7.964388619309575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFeIr2_relaxed.cif,-0.5418108,AlFeIr2,8.0,0.0
DiffCSP-gen,formula_BaLi5(GeO4)2_relaxed.cif,1.0006835,-0.4810275200362504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLi5(GeO4)2_relaxed.cif,-2.2978005,BaLi5(GeO4)2,2.6875,1.2103072956898178
DiffCSP-gen,formula_Be2SnAsSe2_relaxed.cif,1.3366342e-05,-1.2008403628270712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2SnAsSe2_relaxed.cif,-0.5042304,Be2SnAsSe2,2.3333333333333335,1.3743685418725535
DiffCSP-gen,formula_Ba2TmZrO6_relaxed.cif,0.043892737,-0.195315705265215,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2TmZrO6_relaxed.cif,-3.5622628,Ba2TmZrO6,3.4,1.7435595774162693
DiffCSP-gen,formula_BPd2_relaxed.cif,3.694743e-05,-1.8349011418101425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BPd2_relaxed.cif,-0.23944426,BPd2,4.0,1.4142135623730951
DiffCSP-gen,formula_BSe2O7_relaxed.cif,0.9992459,-0.9524557990717502,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BSe2O7_relaxed.cif,-1.4482528,BSe2O7,1.75,1.0897247358851685
DiffCSP-gen,formula_Ag4Sb5SO6_relaxed.cif,1.0000297,-0.0818552194255061,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag4Sb5SO6_relaxed.cif,-1.0714374,Ag4Sb5SO6,2.0,0.7071067811865476
DiffCSP-gen,formula_Ba4SiGe4N7_relaxed.cif,0.99849105,-0.1166696563215322,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4SiGe4N7_relaxed.cif,-0.5265455,Ba4SiGe4N7,2.3125,1.1021995055342748
DiffCSP-gen,formula_Ba2Sn2N3_relaxed.cif,0.9989028,-1.881841924408448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Sn2N3_relaxed.cif,-0.34950605,Ba2Sn2N3,2.5714285714285716,1.5907898179514348
DiffCSP-gen,formula_BaCa2LaTl2(CuO5)2_relaxed.cif,-0.00022531301,-6.291428775681772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCa2LaTl2(CuO5)2_relaxed.cif,-1.9772317,BaCa2LaTl2(CuO5)2,3.4444444444444446,1.4229164972072996
DiffCSP-gen,formula_Ba2SmMnO6_relaxed.cif,-0.00052504614,-1.1491204641930046,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2SmMnO6_relaxed.cif,-2.6374173,Ba2SmMnO6,2.8,2.1354156504062622
DiffCSP-gen,formula_Ba2TeO5_relaxed.cif,0.9981601,-0.4797786784311771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2TeO5_relaxed.cif,-2.546002,Ba2TeO5,2.75,2.277608394786075
DiffCSP-gen,formula_As2Cl5_relaxed.cif,1.0009114,-1.1808015590850864,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As2Cl5_relaxed.cif,-1.129556,As2Cl5,1.4285714285714286,0.7284313590846835
DiffCSP-gen,formula_B3HOF9_relaxed.cif,0.9997754,-0.8156392496518451,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B3HOF9_relaxed.cif,-2.8601,B3HOF9,1.5,0.9819805060619657
DiffCSP-gen,formula_AsPd8O3_relaxed.cif,-0.0012644269,-0.6899026669139452,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsPd8O3_relaxed.cif,-0.47395045,AsPd8O3,2.75,1.3616778865306827
DiffCSP-gen,formula_AlRh3_relaxed.cif,-0.0016882792,-1.1220752487812555,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlRh3_relaxed.cif,-0.5427034,AlRh3,12.0,0.0
DiffCSP-gen,formula_BaLi2VGeS2_relaxed.cif,0.0005698353,-2.9192690728543145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLi2VGeS2_relaxed.cif,-1.1455015,BaLi2VGeS2,3.0,1.4142135623730951
DiffCSP-gen,formula_Al2PdPt_relaxed.cif,0.00039729476,-4.8675299025752174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2PdPt_relaxed.cif,-1.0071452,Al2PdPt,8.0,0.0
DiffCSP-gen,formula_Ba3B3(HO6)2_relaxed.cif,0.99907064,-0.5786365074193435,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3B3(HO6)2_relaxed.cif,-2.3020406,Ba3B3(HO6)2,1.95,1.7168284713389397
DiffCSP-gen,formula_AlAg5Rh6_relaxed.cif,-0.00031621754,-0.015745660706783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlAg5Rh6_relaxed.cif,-0.043688014,AlAg5Rh6,10.25,2.384848003542364
DiffCSP-gen,formula_BaMgF3_relaxed.cif,1.0024221,-2.844824928919714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMgF3_relaxed.cif,-3.6699317,BaMgF3,3.6,2.615339366124404
DiffCSP-gen,formula_BaSr3I12_relaxed.cif,1.0011053,-0.0425216064778739,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSr3I12_relaxed.cif,-1.4014164,BaSr3I12,2.875,1.4947825928876748
DiffCSP-gen,formula_AgHg(PO3)2_relaxed.cif,0.9988483,-0.7224649771296068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgHg(PO3)2_relaxed.cif,-1.9988554,AgHg(PO3)2,2.0,1.1832159566199232
DiffCSP-gen,formula_B2H3N2_relaxed.cif,1.0015814,-1.5784453344230696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B2H3N2_relaxed.cif,-0.32587746,B2H3N2,1.7142857142857142,0.880630571852711
DiffCSP-gen,formula_Ba4Fe2PdSe11_relaxed.cif,1.0009052,-0.030963664536889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Fe2PdSe11_relaxed.cif,-1.3027153,Ba4Fe2PdSe11,3.388888888888889,2.4298808587365595
DiffCSP-gen,formula_AgSbO2_relaxed.cif,0.99805105,-2.441741915289252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgSbO2_relaxed.cif,-1.0627139,AgSbO2,2.5,0.5
DiffCSP-gen,formula_BaSn_relaxed.cif,0.009184483,-0.0210115455249991,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSn_relaxed.cif,-0.6397686,BaSn,6.0,0.0
DiffCSP-gen,formula_AlH(CO3)4_relaxed.cif,0.99880695,-0.8151700836172823,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlH(CO3)4_relaxed.cif,-1.7145504,AlH(CO3)4,1.6111111111111112,1.0076865081787252
DiffCSP-gen,formula_AgSn4Hg3(SeS)4_relaxed.cif,0.99955225,-0.0432956837250242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgSn4Hg3(SeS)4_relaxed.cif,-0.5389401,AgSn4Hg3(SeS)4,3.0,0.7071067811865476
DiffCSP-gen,formula_AlGeC2ClO7_relaxed.cif,1.0004272,-0.452667862446643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGeC2ClO7_relaxed.cif,-2.0269938,AlGeC2ClO7,2.0,1.1547005383792515
DiffCSP-gen,formula_BaSr3_relaxed.cif,-0.0018780567,-8.172011234518935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSr3_relaxed.cif,-0.04359764,BaSr3,12.0,0.0
DiffCSP-gen,formula_BaIn_relaxed.cif,-0.00076806545,-0.3700365904691998,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaIn_relaxed.cif,-0.40983903,BaIn,8.0,0.0
DiffCSP-gen,formula_Al3Zn3FeCu3Ni4PdO_relaxed.cif,-0.00032918155,-2.4197115697192007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Zn3FeCu3Ni4PdO_relaxed.cif,-0.37773377,Al3Zn3FeCu3Ni4PdO,7.25,3.5794552658190883
DiffCSP-gen,formula_BaAl5Ge2_relaxed.cif,0.0010719076,-1.4594294967434571,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAl5Ge2_relaxed.cif,-0.22265965,BaAl5Ge2,6.5,3.122498999199199
DiffCSP-gen,formula_Ac2TlAg_relaxed.cif,-0.0005135946,-5.9196429623682354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac2TlAg_relaxed.cif,-0.29966074,Ac2TlAg,8.0,0.0
DiffCSP-gen,formula_BaI_relaxed.cif,0.9996948,-4.437527369287276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaI_relaxed.cif,-1.464459,BaI,8.0,0.0
DiffCSP-gen,formula_Al2CdCuS8_relaxed.cif,0.99922824,-0.1164581579444006,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2CdCuS8_relaxed.cif,-0.9447619,Al2CdCuS8,2.8333333333333335,0.9860132971832694
DiffCSP-gen,formula_Ba5LaI14_relaxed.cif,1.0009958,-0.6865416256866943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5LaI14_relaxed.cif,-1.7944095,Ba5LaI14,4.45,2.03654118544163
DiffCSP-gen,formula_BaNaHo6O10_relaxed.cif,1.0003107,-0.7318748006166184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNaHo6O10_relaxed.cif,-3.6225634,BaNaHo6O10,3.8333333333333335,1.4240006242195884
DiffCSP-gen,formula_Ag4S3_relaxed.cif,1.0003073,-1.0131010849039417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag4S3_relaxed.cif,-0.28014588,Ag4S3,3.4285714285714284,0.9035079029052513
DiffCSP-gen,formula_Al9InAu2_relaxed.cif,0.00075852126,-0.0670535354827579,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al9InAu2_relaxed.cif,-0.18417424,Al9InAu2,7.333333333333333,1.4337208778404378
DiffCSP-gen,formula_BaCNO6_relaxed.cif,0.9992591,-0.0939400220977709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCNO6_relaxed.cif,-1.8890458,BaCNO6,2.1666666666666665,2.0615528128088307
DiffCSP-gen,formula_AlCu11_relaxed.cif,0.0008628294,-1.0708018118069553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCu11_relaxed.cif,-0.05574712,AlCu11,12.0,0.0
DiffCSP-gen,formula_BaSn4_relaxed.cif,0.00016051903,-4.838894498508645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSn4_relaxed.cif,-0.3348502,BaSn4,6.4,3.8262252939417984
DiffCSP-gen,formula_BaAl3Ga_relaxed.cif,-0.0005196929,-1.1204978914247826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAl3Ga_relaxed.cif,-0.30235994,BaAl3Ga,6.8,4.621688003316537
DiffCSP-gen,formula_BaGdCu2O5_relaxed.cif,-0.0022930577,-5.3235282078306175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaGdCu2O5_relaxed.cif,-2.2354577,BaGdCu2O5,3.5555555555555554,2.006163342807532
DiffCSP-gen,formula_BaTl_relaxed.cif,-0.003091868,-5.326227985298624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTl_relaxed.cif,-0.3850909,BaTl,8.0,0.0
DiffCSP-gen,formula_Ba4In3HgSbSe9_relaxed.cif,0.99995327,-0.4593145738912084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4In3HgSbSe9_relaxed.cif,-1.3352755,Ba4In3HgSbSe9,2.9444444444444446,1.7786456215091244
DiffCSP-gen,formula_BaFeNiAs2_relaxed.cif,-0.001295425,-0.2546831163436173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaFeNiAs2_relaxed.cif,-0.59725666,BaFeNiAs2,6.4,4.800000000000001
DiffCSP-gen,formula_BaLi2AgGe3_relaxed.cif,0.00086901337,-0.0353647521536213,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLi2AgGe3_relaxed.cif,-0.3934391,BaLi2AgGe3,5.642857142857143,1.493181782883348
DiffCSP-gen,formula_Al3BiTe2I11O2_relaxed.cif,0.99956167,-0.0183970673736423,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3BiTe2I11O2_relaxed.cif,-1.1660275,Al3BiTe2I11O2,1.4736842105263157,0.6781104593013224
DiffCSP-gen,formula_Al2ReSi_relaxed.cif,0.0006225854,-0.1431173815480154,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2ReSi_relaxed.cif,-0.3144359,Al2ReSi,9.5,0.5
DiffCSP-gen,formula_Ba3Te5Pd2_relaxed.cif,1.0002161,-0.0269972521703539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Te5Pd2_relaxed.cif,-1.4180034,Ba3Te5Pd2,3.7,2.5317977802344327
DiffCSP-gen,formula_BaYNiSn4_relaxed.cif,0.0008093789,-1.5305488126614235,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaYNiSn4_relaxed.cif,-0.5880224,BaYNiSn4,5.857142857142857,4.580348440537542
DiffCSP-gen,formula_Ba3HCNClO4_relaxed.cif,0.99984777,-0.35775169926458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3HCNClO4_relaxed.cif,-2.3269856,Ba3HCNClO4,2.1818181818181817,1.4024771473219555
DiffCSP-gen,formula_BaLiHfV2PO10_relaxed.cif,0.99873734,-1.1465756440892994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiHfV2PO10_relaxed.cif,-2.9651256,BaLiHfV2PO10,2.25,1.1989578808281798
DiffCSP-gen,formula_Al2Ag_relaxed.cif,0.00033107772,-1.1703944856661581e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Ag_relaxed.cif,-0.036595836,Al2Ag,8.666666666666666,0.4714045207910317
DiffCSP-gen,formula_Ag4Pt3O5_relaxed.cif,0.0025763325,-0.4162950830954536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag4Pt3O5_relaxed.cif,-0.6173308,Ag4Pt3O5,3.3333333333333335,2.5927248643506737
DiffCSP-gen,formula_BaMn3CoO7_relaxed.cif,0.8794879,-0.7049741865202704,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMn3CoO7_relaxed.cif,-1.9789085,BaMn3CoO7,3.4166666666666665,1.114924013354971
DiffCSP-gen,formula_BaNdScMoO6_relaxed.cif,0.9994744,-0.1304239955262177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNdScMoO6_relaxed.cif,-3.2283864,BaNdScMoO6,3.5,1.857417562100671
DiffCSP-gen,formula_Ba2DyYO5_relaxed.cif,0.9996029,-0.378668756255976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2DyYO5_relaxed.cif,-3.5059903,Ba2DyYO5,3.2222222222222223,1.3966450099973926
DiffCSP-gen,formula_AgPWO5_relaxed.cif,1.0003049,-0.1963151521916132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgPWO5_relaxed.cif,-2.019241,AgPWO5,2.375,1.7275343701356567
DiffCSP-gen,formula_BaCa(Co2S3)2_relaxed.cif,-0.0004072897,-2.128880434537733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCa(Co2S3)2_relaxed.cif,-1.198603,BaCa(Co2S3)2,4.416666666666667,2.8418988174966557
DiffCSP-gen,formula_B4Pb2ClO9_relaxed.cif,1.0016088,-4.272711252865865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4Pb2ClO9_relaxed.cif,-1.9851567,B4Pb2ClO9,1.75,0.82915619758885
DiffCSP-gen,formula_BaTe9Pd6Au_relaxed.cif,-0.00079481676,-0.0238423821785599,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTe9Pd6Au_relaxed.cif,-0.60958326,BaTe9Pd6Au,4.294117647058823,1.741017480817499
DiffCSP-gen,formula_BaAg2_relaxed.cif,-0.00047653168,-5.1898350425221874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAg2_relaxed.cif,-0.28961092,BaAg2,6.0,4.242640687119285
DiffCSP-gen,formula_Ba2DyCu4O7_relaxed.cif,-0.0017420463,-0.1287777985687888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2DyCu4O7_relaxed.cif,-2.008292,Ba2DyCu4O7,3.0714285714285716,2.186461123573424
DiffCSP-gen,formula_Ba6InSi2SnHg6BiBr_relaxed.cif,-0.0004476644,-0.57907658816798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba6InSi2SnHg6BiBr_relaxed.cif,-0.6258194,Ba6InSi2SnHg6BiBr,3.9444444444444446,2.2966696231771544
DiffCSP-gen,formula_Ba2Fe2As4S11_relaxed.cif,0.9990883,-0.3519207662565122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Fe2As4S11_relaxed.cif,-0.92126286,Ba2Fe2As4S11,2.9473684210526314,1.538067283810785
DiffCSP-gen,formula_Be3F5_relaxed.cif,1.0000322,-0.9782919467076008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be3F5_relaxed.cif,-3.2985563,Be3F5,2.5,0.8660254037844386
DiffCSP-gen,formula_BaSrTlCd4I8Br_relaxed.cif,0.9984487,-0.5842197092451193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrTlCd4I8Br_relaxed.cif,-1.1168971,BaSrTlCd4I8Br,2.625,1.6153559979150107
DiffCSP-gen,formula_Ba3CuHgO5_relaxed.cif,-0.0012386777,-0.1031809960013954,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3CuHgO5_relaxed.cif,-2.0593064,Ba3CuHgO5,3.0,2.6457513110645907
DiffCSP-gen,formula_Al5Pd_relaxed.cif,0.0012474358,-1.7123282888967316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5Pd_relaxed.cif,-0.30804902,Al5Pd,12.0,0.0
DiffCSP-gen,formula_BaErPbWO6_relaxed.cif,0.99793136,-0.5631700242872949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaErPbWO6_relaxed.cif,-2.796175,BaErPbWO6,3.9,3.176476034853718
DiffCSP-gen,formula_BaMgH3SeO8_relaxed.cif,0.99917865,-4.318004851983764,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMgH3SeO8_relaxed.cif,-1.740747,BaMgH3SeO8,1.7142857142857142,1.2777531299998799
DiffCSP-gen,formula_Ba3Sb13_relaxed.cif,-0.00075130165,-0.0459662185378476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Sb13_relaxed.cif,-0.39670795,Ba3Sb13,3.8125,2.554866679496212
DiffCSP-gen,formula_Ba(SiPt)2_relaxed.cif,0.00057175383,-0.5448138143480609,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(SiPt)2_relaxed.cif,-0.8251649,Ba(SiPt)2,5.2,1.469693845669907
DiffCSP-gen,formula_Ag2(SnAu)3_relaxed.cif,0.0009940453,-0.0527548694592996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag2(SnAu)3_relaxed.cif,-0.036957577,Ag2(SnAu)3,7.375,1.653594569415369
DiffCSP-gen,formula_BH3_relaxed.cif,0.9978807,-4.036672496595265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BH3_relaxed.cif,-0.11723256,BH3,1.5,0.6454972243679028
DiffCSP-gen,formula_BaLi2Mg3(AlS5)2_relaxed.cif,1.0012829,-0.0520803439140745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLi2Mg3(AlS5)2_relaxed.cif,-1.5481243,BaLi2Mg3(AlS5)2,3.2222222222222223,1.3562839573037446
DiffCSP-gen,formula_AgW3O8_relaxed.cif,0.99923456,-0.481702247756804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgW3O8_relaxed.cif,-1.6612043,AgW3O8,1.9166666666666667,1.0374916331657278
DiffCSP-gen,formula_BaAl2O5_relaxed.cif,1.0005378,-2.686043917226133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAl2O5_relaxed.cif,-2.6547995,BaAl2O5,2.375,1.1110243021644486
DiffCSP-gen,formula_BaCr2O5_relaxed.cif,0.9976193,-0.5253577841660786,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCr2O5_relaxed.cif,-2.2484615,BaCr2O5,2.0,1.5811388300841898
DiffCSP-gen,formula_Ba3Cd4_relaxed.cif,-0.001887016,-0.0336242098216466,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Cd4_relaxed.cif,-0.34041935,Ba3Cd4,4.642857142857143,2.2553790576924206
DiffCSP-gen,formula_Ba2LaCd3As5S_relaxed.cif,0.9988235,-0.1301054064185698,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2LaCd3As5S_relaxed.cif,-0.8773954,Ba2LaCd3As5S,3.4166666666666665,1.552328000849763
DiffCSP-gen,formula_B2P2O9_relaxed.cif,0.99966335,-0.8912837185664063,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B2P2O9_relaxed.cif,-2.4337332,B2P2O9,2.4615384615384617,1.08240363688233
DiffCSP-gen,formula_AcMg3_relaxed.cif,-0.00024993718,-9.021195959881114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcMg3_relaxed.cif,-0.07133022,AcMg3,10.5,0.8660254037844386
DiffCSP-gen,formula_As2Cl7_relaxed.cif,1.0012234,-0.9369557324588124,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As2Cl7_relaxed.cif,-1.1176804,As2Cl7,1.5555555555555556,1.0657403385139377
DiffCSP-gen,formula_As2O3_relaxed.cif,1.0002074,-1.255327380373077,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As2O3_relaxed.cif,-1.6338806,As2O3,2.25,0.6224949798994366
DiffCSP-gen,formula_BaCu5Si3_relaxed.cif,-0.0001016669,-1.2471882551878382e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCu5Si3_relaxed.cif,-0.24070597,BaCu5Si3,6.055555555555555,1.899480110808751
DiffCSP-gen,formula_AlCrPd10_relaxed.cif,-0.0003988333,-6.599363543609258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCrPd10_relaxed.cif,-0.29841048,AlCrPd10,12.0,0.0
DiffCSP-gen,formula_AlFeO4_relaxed.cif,-0.0020369291,-1.845449805963223e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFeO4_relaxed.cif,-1.9583851,AlFeO4,4.0,1.4142135623730951
DiffCSP-gen,formula_Al2Si3O7_relaxed.cif,0.9992714,-0.4135650315659774,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Si3O7_relaxed.cif,-2.8364477,Al2Si3O7,2.25,0.924211375534118
DiffCSP-gen,formula_B3SbN2Cl5_relaxed.cif,0.99905753,-0.560732077554321,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B3SbN2Cl5_relaxed.cif,-1.3338889,B3SbN2Cl5,1.4545454545454546,0.6555547773570889
DiffCSP-gen,formula_Al2Sb2Se5S_relaxed.cif,0.99940765,-0.1328155849742572,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Sb2Se5S_relaxed.cif,-0.8063599,Al2Sb2Se5S,2.9,1.0440306508910548
DiffCSP-gen,formula_AsAu3_relaxed.cif,-0.00020166859,-1.4174038139871463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsAu3_relaxed.cif,0.091855586,AsAu3,12.0,0.0
DiffCSP-gen,formula_Al7Ga9Fe3Mo_relaxed.cif,0.00026088953,-1.29967231643014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al7Ga9Fe3Mo_relaxed.cif,-0.23564696,Al7Ga9Fe3Mo,5.45,2.0850659461993044
DiffCSP-gen,formula_BaAlH2O5_relaxed.cif,0.99771714,-0.9331713541930602,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAlH2O5_relaxed.cif,-1.9093121,BaAlH2O5,2.4444444444444446,2.4993826398226653
DiffCSP-gen,formula_BaLaCuPb3ClO7_relaxed.cif,-0.0015425645,-0.7637096709388297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLaCuPb3ClO7_relaxed.cif,-1.8461277,BaLaCuPb3ClO7,3.0714285714285716,2.120117439950833
DiffCSP-gen,formula_Al7Co8Ge4B_relaxed.cif,0.00010415539,-0.0101497931124467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al7Co8Ge4B_relaxed.cif,-0.4051491,Al7Co8Ge4B,3.85,2.0068632240389475
DiffCSP-gen,formula_BaLaTi3O8_relaxed.cif,0.0013272054,-1.2701666101693303,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLaTi3O8_relaxed.cif,-3.5794725,BaLaTi3O8,3.769230769230769,3.2617561610944907
DiffCSP-gen,formula_Ba4As4P7_relaxed.cif,1.0007176,-0.0242969548755363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4As4P7_relaxed.cif,-0.7161702,Ba4As4P7,3.2666666666666666,1.9482185594936612
DiffCSP-gen,formula_BaYF4_relaxed.cif,0.99870265,-2.311235646074296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaYF4_relaxed.cif,-4.1701064,BaYF4,4.666666666666667,2.357022603955158
DiffCSP-gen,formula_Al5Si3B_relaxed.cif,0.0013792589,-3.405726954714618,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5Si3B_relaxed.cif,0.0015625805,Al5Si3B,3.7777777777777777,1.930905244109196
DiffCSP-gen,formula_Al2Si2O9_relaxed.cif,0.99696016,-0.4955105164024009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Si2O9_relaxed.cif,-2.4091809,Al2Si2O9,2.5384615384615383,1.0088366960464616
DiffCSP-gen,formula_AgAs2O2F9_relaxed.cif,1.0005655,-0.7479004497727614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgAs2O2F9_relaxed.cif,-1.9890021,AgAs2O2F9,1.9285714285714286,1.7914194577120648
DiffCSP-gen,formula_Ac2Mg_relaxed.cif,0.0002180934,-1.0037034814733248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac2Mg_relaxed.cif,-0.051176786,Ac2Mg,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Be2CuO4_relaxed.cif,0.0011198185,-0.3328814579163732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2CuO4_relaxed.cif,-1.6966562,Be2CuO4,2.857142857142857,0.989743318610787
DiffCSP-gen,formula_BaTbSmNi2O7_relaxed.cif,-0.0013271682,1.4788859193732066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTbSmNi2O7_relaxed.cif,-2.4285944,BaTbSmNi2O7,4.0,2.1213203435596424
DiffCSP-gen,formula_Ba2YScO6_relaxed.cif,1.001386,-0.2400704062197808,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2YScO6_relaxed.cif,-3.1936347,Ba2YScO6,3.8,2.227105745132009
DiffCSP-gen,formula_Ba2SrLa3CuO7_relaxed.cif,0.0050417855,-0.944111473952591,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2SrLa3CuO7_relaxed.cif,-3.0206745,Ba2SrLa3CuO7,2.5,1.5
DiffCSP-gen,formula_As3O5F2_relaxed.cif,1.0005691,-1.3298903409179914,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As3O5F2_relaxed.cif,-1.8365301,As3O5F2,2.15,1.061838029079765
DiffCSP-gen,formula_BaLiVO4_relaxed.cif,0.9995682,-0.7117355045443148,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiVO4_relaxed.cif,-2.793966,BaLiVO4,2.5714285714285716,1.3477115902938004
DiffCSP-gen,formula_B4O9_relaxed.cif,0.0013871267,-1.2125608625234492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4O9_relaxed.cif,-1.6872966,B4O9,1.8461538461538463,0.6617173282340483
DiffCSP-gen,formula_AlW3_relaxed.cif,0.0018049926,-0.2462907890136387,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlW3_relaxed.cif,-0.011533573,AlW3,11.0,0.7071067811865476
DiffCSP-gen,formula_Al3Cu2Pt5_relaxed.cif,-5.9761107e-05,-5.5552499623050884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Cu2Pt5_relaxed.cif,-0.70728326,Al3Cu2Pt5,9.9,2.1656407827707715
DiffCSP-gen,formula_BaAl2_relaxed.cif,-0.00086474046,-1.0566085786695329e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAl2_relaxed.cif,-0.18580623,BaAl2,6.0,4.242640687119285
DiffCSP-gen,formula_AlN2O6F_relaxed.cif,0.99813974,-1.3619318827905589,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlN2O6F_relaxed.cif,-1.5216402,AlN2O6F,1.4,0.8
DiffCSP-gen,formula_BF5_relaxed.cif,0.9998592,-0.5142806992062527,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BF5_relaxed.cif,-2.2833402,BF5,1.3333333333333333,0.7453559924999298
DiffCSP-gen,formula_BaH13BrNO4_relaxed.cif,0.9992837,-0.1793363617850962,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaH13BrNO4_relaxed.cif,-1.0328075,BaH13BrNO4,1.5,0.9219544457292888
DiffCSP-gen,formula_BaCa2LaZr2(GeN5)2_relaxed.cif,1.0003823,-0.2234149930975462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCa2LaZr2(GeN5)2_relaxed.cif,-0.98428905,BaCa2LaZr2(GeN5)2,2.2777777777777777,1.5565473029024333
DiffCSP-gen,formula_Ag3PS4_relaxed.cif,0.99933934,-0.0474987953382914,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag3PS4_relaxed.cif,-0.518501,Ag3PS4,2.5,1.5
DiffCSP-gen,formula_AgRhAu_relaxed.cif,-0.0004765615,-5.97375111995946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgRhAu_relaxed.cif,0.051701814,AgRhAu,12.0,0.0
DiffCSP-gen,formula_Ba3Cu4Cl10O_relaxed.cif,1.0009716,-0.4764875732586236,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Cu4Cl10O_relaxed.cif,-1.8771467,Ba3Cu4Cl10O,2.111111111111111,1.8525924445036743
DiffCSP-gen,formula_Al2FeO5_relaxed.cif,0.9992157,-0.1113134780240339,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2FeO5_relaxed.cif,-2.534542,Al2FeO5,3.375,1.1110243021644486
DiffCSP-gen,formula_BaAl3O6_relaxed.cif,1.0008539,-0.0913757361691348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAl3O6_relaxed.cif,-3.2288551,BaAl3O6,3.9,1.7
DiffCSP-gen,formula_Al3Si2Se7_relaxed.cif,0.9991121,-0.1851835784805669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Si2Se7_relaxed.cif,-0.8889191,Al3Si2Se7,3.0,0.816496580927726
DiffCSP-gen,formula_BaCdSn4Te5I9_relaxed.cif,0.3118646,-1.3286818922623085,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCdSn4Te5I9_relaxed.cif,-0.7135892,BaCdSn4Te5I9,3.2,1.4696938456699067
DiffCSP-gen,formula_Ba2PrRhO6_relaxed.cif,0.0009933859,-0.1149193095152464,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2PrRhO6_relaxed.cif,-2.6189413,Ba2PrRhO6,3.2,2.7129319932501077
DiffCSP-gen,formula_BaLaI5_relaxed.cif,1.0007997,-0.1510760682915634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLaI5_relaxed.cif,-1.5985965,BaLaI5,3.142857142857143,2.1333120747240115
DiffCSP-gen,formula_Ag2O_relaxed.cif,-0.0025843978,-0.3103965227253144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag2O_relaxed.cif,-0.2778265,Ag2O,3.6666666666666665,1.5634719199411433
DiffCSP-gen,formula_Ba2AlCl6_relaxed.cif,1.002429,-0.0918725772328638,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2AlCl6_relaxed.cif,-2.5395017,Ba2AlCl6,2.888888888888889,2.208289657150199
DiffCSP-gen,formula_AlMo3_relaxed.cif,0.00066445395,-8.867102112790344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlMo3_relaxed.cif,-0.1243103,AlMo3,8.5,0.5
DiffCSP-gen,formula_BaCuSe5S2_relaxed.cif,0.99903095,-0.0471069632490865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCuSe5S2_relaxed.cif,-0.90158486,BaCuSe5S2,2.6666666666666665,2.0548046676563256
DiffCSP-gen,formula_AlH7_relaxed.cif,0.99694276,-8.370911266853506,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlH7_relaxed.cif,-0.104836375,AlH7,1.25,0.4330127018922193
DiffCSP-gen,formula_BaSnO3_relaxed.cif,1.0009263,-1.2778889242871216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSnO3_relaxed.cif,-2.5635293,BaSnO3,4.8,3.919183588453085
DiffCSP-gen,formula_Ag6SbTe_relaxed.cif,-0.000597097,-4.362554703402131e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag6SbTe_relaxed.cif,0.041551515,Ag6SbTe,12.0,0.0
DiffCSP-gen,formula_B4H3O13_relaxed.cif,0.9969436,-0.5659709956269606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4H3O13_relaxed.cif,-1.3993345,B4H3O13,1.45,0.7399324293474372
DiffCSP-gen,formula_AlZnGa3CoCu2Ni3Pt_relaxed.cif,-0.0006509945,-0.0186702146072328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlZnGa3CoCu2Ni3Pt_relaxed.cif,-0.36463478,AlZnGa3CoCu2Ni3Pt,11.166666666666666,1.2801909579781015
DiffCSP-gen,formula_Al3Pd5_relaxed.cif,0.0009330027,-0.7240773784485435,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Pd5_relaxed.cif,-0.77147794,Al3Pd5,10.0,1.4142135623730951
DiffCSP-gen,formula_Be_relaxed.cif,-0.003383994,-9.20155841859925,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be_relaxed.cif,-0.0034164637,Be,8.0,0.0
DiffCSP-gen,formula_AcNd3_relaxed.cif,-0.00016868487,-5.203838330278193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcNd3_relaxed.cif,0.023929998,AcNd3,12.0,0.0
DiffCSP-gen,formula_AgBi_relaxed.cif,-0.0007415414,-6.790608936655413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgBi_relaxed.cif,-0.0055020154,AgBi,7.0,1.0
DiffCSP-gen,formula_BaCa_relaxed.cif,-0.0025336668,-9.916188394561837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCa_relaxed.cif,-0.033217326,BaCa,8.0,0.0
DiffCSP-gen,formula_BaCaNd(SeO4)3_relaxed.cif,1.0007771,-11.867804902803956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCaNd(SeO4)3_relaxed.cif,-2.207457,BaCaNd(SeO4)3,2.1666666666666665,1.707825127659933
DiffCSP-gen,formula_As3O6F_relaxed.cif,1.0006707,-1.0926272380534858,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As3O6F_relaxed.cif,-1.7164935,As3O6F,2.6,1.2806248474865698
DiffCSP-gen,formula_BaLa(SiAu)2_relaxed.cif,0.00056356937,-7.295473515081658e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLa(SiAu)2_relaxed.cif,-0.73850214,BaLa(SiAu)2,6.0,4.242640687119285
DiffCSP-gen,formula_Ba5FeTe13_relaxed.cif,0.99986005,-0.3952086918816941,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5FeTe13_relaxed.cif,-1.1523536,Ba5FeTe13,3.1052631578947367,2.750975651657259
DiffCSP-gen,formula_BaTiCo2Cu5O8_relaxed.cif,-0.00045805424,-2.857562562938824,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTiCo2Cu5O8_relaxed.cif,-1.4723896,BaTiCo2Cu5O8,3.588235294117647,1.647058823529412
DiffCSP-gen,formula_BaLaMgMnCuBiPbO9_relaxed.cif,-0.000697121,-3.8284852211149447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLaMgMnCuBiPbO9_relaxed.cif,-2.2851768,BaLaMgMnCuBiPbO9,3.5625,2.8932842497756766
DiffCSP-gen,formula_AsRh2_relaxed.cif,-0.0018939823,3.188361715026419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsRh2_relaxed.cif,-0.35478282,AsRh2,4.666666666666667,1.699673171197595
DiffCSP-gen,formula_BaS_relaxed.cif,0.9983107,-9.345178364822166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaS_relaxed.cif,-2.3218365,BaS,6.0,0.0
DiffCSP-gen,formula_AcCeAu2_relaxed.cif,0.00021215528,-0.5533762125876791,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcCeAu2_relaxed.cif,-0.71207476,AcCeAu2,8.0,0.0
DiffCSP-gen,formula_BaGa4_relaxed.cif,-0.0011430457,-7.39577842988438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaGa4_relaxed.cif,-0.42366162,BaGa4,6.8,4.621688003316537
DiffCSP-gen,formula_AcEr2In_relaxed.cif,-0.00041249394,-4.7694448837769696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcEr2In_relaxed.cif,-0.22945796,AcEr2In,12.0,0.0
DiffCSP-gen,formula_BaYbGd2(CuS2)4_relaxed.cif,1.0010694,-0.0359029743854578,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaYbGd2(CuS2)4_relaxed.cif,-1.5962676,BaYbGd2(CuS2)4,3.25,1.6007810593582121
DiffCSP-gen,formula_AuIBrCl6_relaxed.cif,0.9993638,-0.1654500313765171,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AuIBrCl6_relaxed.cif,-0.64582163,AuIBrCl6,1.5555555555555556,0.9558139185602919
DiffCSP-gen,formula_AsP2O7_relaxed.cif,1.0022779,-9.327877920914297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsP2O7_relaxed.cif,-2.2991405,AsP2O7,2.1,1.5132745950421556
DiffCSP-gen,formula_BRh2_relaxed.cif,-0.0021739714,-0.995153371444936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BRh2_relaxed.cif,-0.31869906,BRh2,4.0,1.632993161855452
DiffCSP-gen,formula_Ba3Cu3GeSe6_relaxed.cif,1.0007353,-0.0268010392785269,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Cu3GeSe6_relaxed.cif,-1.19704,Ba3Cu3GeSe6,3.923076923076923,2.3025583918608867
DiffCSP-gen,formula_BaLi3CoO3_relaxed.cif,0.99663424,-0.054436887766368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLi3CoO3_relaxed.cif,-1.9552084,BaLi3CoO3,4.125,1.8328597873268975
DiffCSP-gen,formula_Al19Si_relaxed.cif,0.00080705807,-1.1146229072118049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al19Si_relaxed.cif,0.022944674,Al19Si,12.0,0.0
DiffCSP-gen,formula_Ba2SrV2O2F11_relaxed.cif,1.0015355,-0.16701143662876,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2SrV2O2F11_relaxed.cif,-3.5078623,Ba2SrV2O2F11,2.0555555555555554,1.7471316881684877
DiffCSP-gen,formula_AlPd14_relaxed.cif,5.006045e-05,-1.204444278517468e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlPd14_relaxed.cif,-0.2324171,AlPd14,11.2,0.653197264742181
DiffCSP-gen,formula_Al2H3SO7_relaxed.cif,0.9993832,-2.094112865883784,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2H3SO7_relaxed.cif,-2.2484636,Al2H3SO7,1.8461538461538463,1.3499945211372493
DiffCSP-gen,formula_Ba(CdN)2_relaxed.cif,0.99904406,-0.9806299191874448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(CdN)2_relaxed.cif,-0.027617514,Ba(CdN)2,3.2,0.7483314773547882
DiffCSP-gen,formula_Ba3SnBiSb_relaxed.cif,0.0012128763,-0.02885202031904,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3SnBiSb_relaxed.cif,-0.92332363,Ba3SnBiSb,3.1666666666666665,2.1147629234082532
DiffCSP-gen,formula_Ba3Mn4MoO12_relaxed.cif,-0.0008568391,-2.411443481824887,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Mn4MoO12_relaxed.cif,-2.3198345,Ba3Mn4MoO12,3.6,2.8530685235374214
DiffCSP-gen,formula_Ba2Cu(ClO)2_relaxed.cif,-0.0002798997,-9.200992286178737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Cu(ClO)2_relaxed.cif,-2.3883026,Ba2Cu(ClO)2,3.7142857142857144,1.1605769149479943
DiffCSP-gen,formula_Al2B_relaxed.cif,0.0010984614,-1.774515329759457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2B_relaxed.cif,0.05810125,Al2B,2.8333333333333335,1.3437096247164249
DiffCSP-gen,formula_AlCd2Ni2AgS5Cl_relaxed.cif,0.0016175583,-2.481474301409893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCd2Ni2AgS5Cl_relaxed.cif,-0.83798766,AlCd2Ni2AgS5Cl,3.75,1.5877132402714709
DiffCSP-gen,formula_Ba2SmCu2PbCl2O5_relaxed.cif,-0.00011078268,-0.0220274852909588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2SmCu2PbCl2O5_relaxed.cif,-2.2469683,Ba2SmCu2PbCl2O5,3.6153846153846154,2.2373907034229212
DiffCSP-gen,formula_Al8Mo3W_relaxed.cif,0.0016053244,-0.0402042794515356,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al8Mo3W_relaxed.cif,-0.22739525,Al8Mo3W,9.916666666666666,1.3819269959814167
DiffCSP-gen,formula_Al19Co_relaxed.cif,0.0008741878,-1.3339198450162064e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al19Co_relaxed.cif,-0.068781525,Al19Co,12.0,0.0
DiffCSP-gen,formula_Al2InCu2Pd_relaxed.cif,0.0010279119,-0.1502077517838718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2InCu2Pd_relaxed.cif,-0.3003275,Al2InCu2Pd,10.333333333333334,1.247219128924647
DiffCSP-gen,formula_Al4CuTc_relaxed.cif,0.0007198602,-9.5115118208632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4CuTc_relaxed.cif,-0.35521758,Al4CuTc,7.0,1.699673171197595
DiffCSP-gen,formula_AcDyEr2_relaxed.cif,-0.0010792203,-7.614905966926625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcDyEr2_relaxed.cif,0.015325725,AcDyEr2,12.0,0.0
DiffCSP-gen,formula_Ba3Cu3Sb3Au_relaxed.cif,-0.00011972338,-0.0159127116434771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Cu3Sb3Au_relaxed.cif,-0.68716,Ba3Cu3Sb3Au,5.1,2.2561028345356955
DiffCSP-gen,formula_AlCrGeN5_relaxed.cif,0.0011953786,-0.2888597778196266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCrGeN5_relaxed.cif,0.012479395,AlCrGeN5,2.875,1.165922381636102
DiffCSP-gen,formula_Ag2SbSe3_relaxed.cif,0.00045605004,-1.1424233150893202,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag2SbSe3_relaxed.cif,-0.16313872,Ag2SbSe3,5.333333333333333,0.4714045207910317
DiffCSP-gen,formula_BaSn2Br5_relaxed.cif,0.99960923,-0.2054722789052603,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSn2Br5_relaxed.cif,-1.3560041,BaSn2Br5,2.625,1.653594569415369
DiffCSP-gen,formula_As2F11_relaxed.cif,1.0026926,-0.8952072075503031,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As2F11_relaxed.cif,-2.3931208,As2F11,1.6923076923076923,1.6354070481130227
DiffCSP-gen,formula_BaNiSb3O7_relaxed.cif,1.0020183,-4.632974005035952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNiSb3O7_relaxed.cif,-1.9014258,BaNiSb3O7,2.8333333333333335,1.0671873729054748
DiffCSP-gen,formula_As2Pb5Cl13_relaxed.cif,1.0007432,-0.3195802970441891,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As2Pb5Cl13_relaxed.cif,-1.3683562,As2Pb5Cl13,2.15,0.9096702699330127
DiffCSP-gen,formula_Ba2LaMnCuBrO6_relaxed.cif,-0.0018819794,-0.5704969791942796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2LaMnCuBrO6_relaxed.cif,-2.47568,Ba2LaMnCuBrO6,4.333333333333333,2.896357866163794
DiffCSP-gen,formula_BaTlSn3S8_relaxed.cif,1.0014629,-0.1338054841278778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTlSn3S8_relaxed.cif,-0.96767163,BaTlSn3S8,2.6153846153846154,1.5461347109416754
DiffCSP-gen,formula_AlGa6Pd5_relaxed.cif,0.00031583384,-0.8266415981607401,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGa6Pd5_relaxed.cif,-0.5492895,AlGa6Pd5,8.666666666666666,2.592724864350674
DiffCSP-gen,formula_AsPd2Se3ICl_relaxed.cif,0.9999273,-0.9951099970689392,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsPd2Se3ICl_relaxed.cif,-0.52688295,AsPd2Se3ICl,3.0,1.0
DiffCSP-gen,formula_BaAgO2_relaxed.cif,-0.0005094111,-8.380890658141982e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAgO2_relaxed.cif,-1.7530608,BaAgO2,4.0,2.449489742783178
DiffCSP-gen,formula_AlFe4O7_relaxed.cif,0.00530627,-0.6305496517111999,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFe4O7_relaxed.cif,-2.0254076,AlFe4O7,3.0,1.0801234497346435
DiffCSP-gen,formula_BaPrSbTe_relaxed.cif,1.0002294,-0.0484766055003589,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaPrSbTe_relaxed.cif,-1.5622177,BaPrSbTe,6.0,0.0
DiffCSP-gen,formula_Ba3Sn_relaxed.cif,-0.00035122037,-0.1183452954721081,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Sn_relaxed.cif,-0.4008062,Ba3Sn,7.5,2.0615528128088303
DiffCSP-gen,formula_Ba2LaNbO6_relaxed.cif,0.99777853,-0.3337573626023423,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2LaNbO6_relaxed.cif,-3.3792295,Ba2LaNbO6,2.8,2.227105745132009
DiffCSP-gen,formula_Ba3Mg_relaxed.cif,-0.002411507,-1.0490295399483776,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Mg_relaxed.cif,-0.04082614,Ba3Mg,6.0,3.6742346141747673
DiffCSP-gen,formula_AlPPd5_relaxed.cif,-3.43062e-05,-5.8931312618373326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlPPd5_relaxed.cif,-0.6294921,AlPPd5,5.714285714285714,4.462999814803802
DiffCSP-gen,formula_Au_relaxed.cif,0.00040721893,-3.9462417890626573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Au_relaxed.cif,0.00075306,Au,12.0,0.0
DiffCSP-gen,formula_AsPt4_relaxed.cif,-0.0008186996,-0.1716321914080974,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsPt4_relaxed.cif,-0.10580593,AsPt4,6.4,0.7999999999999999
DiffCSP-gen,formula_AlFe3_relaxed.cif,-0.0005858727,3.7955275607614376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFe3_relaxed.cif,-0.20731866,AlFe3,8.0,0.0
DiffCSP-gen,formula_Ag5Sn4_relaxed.cif,0.000102419406,-0.1950274094889666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag5Sn4_relaxed.cif,0.0055185556,Ag5Sn4,8.88888888888889,3.478327964999673
DiffCSP-gen,formula_Be2CoCu_relaxed.cif,-0.0022887029,-9.784836205739522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2CoCu_relaxed.cif,-0.23533233,Be2CoCu,8.0,0.0
DiffCSP-gen,formula_Al2VFe2Cu2Ni2C9_relaxed.cif,0.0009860322,-0.069001808957895,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2VFe2Cu2Ni2C9_relaxed.cif,0.45228484,Al2VFe2Cu2Ni2C9,3.0,2.185812841434
DiffCSP-gen,formula_AcYb2Eu_relaxed.cif,-0.0011511818,-4.818423434599119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcYb2Eu_relaxed.cif,-0.1129621,AcYb2Eu,12.0,0.0
DiffCSP-gen,formula_Ba3Li(AsO3)4_relaxed.cif,0.99968946,-0.3823932561601676,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Li(AsO3)4_relaxed.cif,-2.3900504,Ba3Li(AsO3)4,2.2,1.4696938456699067
DiffCSP-gen,formula_Ba2FeH3N3O11_relaxed.cif,0.99945724,-0.4459324245104866,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2FeH3N3O11_relaxed.cif,-1.6395996,Ba2FeH3N3O11,1.45,0.7399324293474372
DiffCSP-gen,formula_Al11Ni2_relaxed.cif,0.00031595305,1.8135120896009416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al11Ni2_relaxed.cif,-0.24013542,Al11Ni2,8.615384615384615,2.6176460811036235
DiffCSP-gen,formula_Ba2Ga3As4_relaxed.cif,1.000095,-0.0555681517717658,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Ga3As4_relaxed.cif,-0.7096689,Ba2Ga3As4,4.055555555555555,1.8700036310785373
DiffCSP-gen,formula_Al(SeO4)2_relaxed.cif,0.9991783,-1.1206532772585247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al(SeO4)2_relaxed.cif,-1.4357567,Al(SeO4)2,2.0,1.7056057308448835
DiffCSP-gen,formula_Ba2Li7Sb4_relaxed.cif,0.9995128,-0.07752703134673,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Li7Sb4_relaxed.cif,-0.8325825,Ba2Li7Sb4,4.461538461538462,1.6462257353102074
DiffCSP-gen,formula_Ba5H5S6_relaxed.cif,1.0004851,-0.0828385974363807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5H5S6_relaxed.cif,-1.5947746,Ba5H5S6,1.6875,1.0439558180306292
DiffCSP-gen,formula_AlTe_relaxed.cif,0.99850094,-0.0273200308639048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlTe_relaxed.cif,-0.33685783,AlTe,3.5,0.5
DiffCSP-gen,formula_Ag3TeO6_relaxed.cif,-0.00038268417,-1.1535944982269293e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag3TeO6_relaxed.cif,-0.77009964,Ag3TeO6,3.0,1.7320508075688772
DiffCSP-gen,formula_AlZnSiGeO8_relaxed.cif,0.99694014,-1.4553609318599776,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlZnSiGeO8_relaxed.cif,-1.8114069,AlZnSiGeO8,2.1666666666666665,0.8975274678557508
DiffCSP-gen,formula_Ba2CeBiO6_relaxed.cif,0.0014100671,-7.362329985237328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CeBiO6_relaxed.cif,-2.9370883,Ba2CeBiO6,3.4,1.7435595774162693
DiffCSP-gen,formula_BaEuCo2Sn3Te13_relaxed.cif,0.00053020194,-0.3302456067016219,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaEuCo2Sn3Te13_relaxed.cif,-0.8175118,BaEuCo2Sn3Te13,3.2,1.9390719429665315
DiffCSP-gen,formula_BaNaYNbO6_relaxed.cif,1.0002799,-0.0564901600300693,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNaYNbO6_relaxed.cif,-3.1095872,BaNaYNbO6,3.1,2.211334438749598
DiffCSP-gen,formula_BAsF8_relaxed.cif,1.0011683,-1.3003306323138224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BAsF8_relaxed.cif,-2.6529639,BAsF8,1.6,1.2806248474865698
DiffCSP-gen,formula_AgGeSbAsAu3S7Cl_relaxed.cif,0.9990406,-0.0696075763027021,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgGeSbAsAu3S7Cl_relaxed.cif,-0.531034,AgGeSbAsAu3S7Cl,2.3333333333333335,0.6992058987801011
DiffCSP-gen,formula_Ba(SiPd)2_relaxed.cif,0.0014912784,-1.3551420361608994e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(SiPd)2_relaxed.cif,-0.65013915,Ba(SiPd)2,6.4,4.8
DiffCSP-gen,formula_Ba2CaTiCrO6_relaxed.cif,0.9984466,-0.9325182567841986,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CaTiCrO6_relaxed.cif,-2.9322467,Ba2CaTiCrO6,2.4545454545454546,1.304790917673393
DiffCSP-gen,formula_BaEu(AlAs2)2_relaxed.cif,-0.0013261102,-1.427339898481677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaEu(AlAs2)2_relaxed.cif,-0.7922536,BaEu(AlAs2)2,4.0,1.4142135623730951
DiffCSP-gen,formula_Ba4P2H3O11_relaxed.cif,0.9998542,-0.0985172308882048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4P2H3O11_relaxed.cif,-2.8304446,Ba4P2H3O11,2.25,1.9968725547715858
DiffCSP-gen,formula_As7Se9_relaxed.cif,0.9994689,-0.28640325931673,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As7Se9_relaxed.cif,-0.13378222,As7Se9,2.375,0.4841229182759271
DiffCSP-gen,formula_As3Pt2(PbS2)4_relaxed.cif,0.9990089,-0.5029403052351087,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As3Pt2(PbS2)4_relaxed.cif,-0.67616785,As3Pt2(PbS2)4,2.823529411764706,1.2478354962115543
DiffCSP-gen,formula_BaUFeBi2(PO4)3_relaxed.cif,0.9996476,-0.20009296523004,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaUFeBi2(PO4)3_relaxed.cif,-2.269832,BaUFeBi2(PO4)3,1.85,1.061838029079765
DiffCSP-gen,formula_AcFeO3_relaxed.cif,1.0142065,-5.144730621096524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcFeO3_relaxed.cif,-2.8342006,AcFeO3,4.8,3.919183588453085
DiffCSP-gen,formula_BaCaSe_relaxed.cif,1.0003539,-1.1972908265809598e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCaSe_relaxed.cif,-1.4511571,BaCaSe,3.3333333333333335,0.74535599249993
DiffCSP-gen,formula_Ba(MnGe)2_relaxed.cif,-0.00028487667,-5.0514102612230283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(MnGe)2_relaxed.cif,-0.24951787,Ba(MnGe)2,4.8,1.6000000000000003
DiffCSP-gen,formula_Ba2NiAs2_relaxed.cif,-0.0016554296,-4.888895085197842e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2NiAs2_relaxed.cif,-0.88762724,Ba2NiAs2,4.6,2.576819745345025
DiffCSP-gen,formula_BaBiO3_relaxed.cif,0.0038771965,-7.986689536202695,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaBiO3_relaxed.cif,-2.2455823,BaBiO3,4.8,3.919183588453085
DiffCSP-gen,formula_Ba(AgAs)2_relaxed.cif,0.001216121,-1.0360524492428717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(AgAs)2_relaxed.cif,-0.5550277,Ba(AgAs)2,6.8,4.621688003316537
DiffCSP-gen,formula_AgSnO2_relaxed.cif,0.0038230084,-0.2734876941999115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgSnO2_relaxed.cif,-1.2728974,AgSnO2,3.0,1.0
DiffCSP-gen,formula_AlNi_relaxed.cif,0.0007284954,-1.5474152115008384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlNi_relaxed.cif,-0.6643561,AlNi,8.0,0.0
DiffCSP-gen,formula_BaSe3O10_relaxed.cif,0.9989718,-0.8659287054373963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSe3O10_relaxed.cif,-1.4573302,BaSe3O10,1.9285714285714286,1.486332289048915
DiffCSP-gen,formula_BaH2C2O9_relaxed.cif,0.9779819,-1.6933249083426565,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaH2C2O9_relaxed.cif,-1.5174012,BaH2C2O9,1.7142857142857142,1.7899948694488095
DiffCSP-gen,formula_BF3_relaxed.cif,1.0007752,-1.313953250530075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BF3_relaxed.cif,-3.094289,BF3,1.5,0.8660254037844386
DiffCSP-gen,formula_Ba2Tl2Au_relaxed.cif,-0.0002007857,-0.4486961902352124,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Tl2Au_relaxed.cif,-0.4630888,Ba2Tl2Au,6.8,1.469693845669907
DiffCSP-gen,formula_AuSe13_relaxed.cif,1.0007943,-0.1575917722275266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AuSe13_relaxed.cif,-0.40393853,AuSe13,1.8571428571428572,0.5150787536377127
DiffCSP-gen,formula_Ba3P3(HO6)2_relaxed.cif,0.9999304,-0.991118072385855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3P3(HO6)2_relaxed.cif,-2.9018424,Ba3P3(HO6)2,2.2,1.8601075237738274
DiffCSP-gen,formula_BaAsF6_relaxed.cif,1.0018134,-0.8405292519197463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAsF6_relaxed.cif,-3.171752,BaAsF6,1.8125,1.5090870584562046
DiffCSP-gen,formula_BaSrTl2NiSe4_relaxed.cif,1.007457,-0.1435061102224668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrTl2NiSe4_relaxed.cif,-1.1372359,BaSrTl2NiSe4,4.0,2.1081851067789197
DiffCSP-gen,formula_AcCoO3_relaxed.cif,0.00083455443,-10.479374398240568,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcCoO3_relaxed.cif,-2.5863967,AcCoO3,4.8,3.919183588453085
DiffCSP-gen,formula_AlCl5_relaxed.cif,0.99965847,-0.5623716263352574,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCl5_relaxed.cif,-1.5167303,AlCl5,1.3333333333333333,0.7453559924999298
DiffCSP-gen,formula_BaP2O5_relaxed.cif,1.001222,-0.7963561181708088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaP2O5_relaxed.cif,-2.8134048,BaP2O5,2.125,1.4086784586980805
DiffCSP-gen,formula_AlB3Pd4_relaxed.cif,-0.00055322424,-2.399007009418728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlB3Pd4_relaxed.cif,-0.30063725,AlB3Pd4,3.5,1.7677669529663689
DiffCSP-gen,formula_BaLa3SmBiS8_relaxed.cif,0.99857795,-0.0732903523268982,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLa3SmBiS8_relaxed.cif,-2.2248497,BaLa3SmBiS8,4.714285714285714,1.5779087167410373
DiffCSP-gen,formula_Ba3Si4N7Cl2_relaxed.cif,0.9997655,-2.5453498627476745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Si4N7Cl2_relaxed.cif,-1.5240985,Ba3Si4N7Cl2,2.75,1.346291201783626
DiffCSP-gen,formula_BaNa2C4O12F_relaxed.cif,0.999884,-0.6453110105850259,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNa2C4O12F_relaxed.cif,-1.9252042,BaNa2C4O12F,2.15,1.7965244223221681
DiffCSP-gen,formula_Ag2H4PbClO4_relaxed.cif,0.99939036,-2.3654542260189486,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag2H4PbClO4_relaxed.cif,-1.0779865,Ag2H4PbClO4,1.6666666666666667,1.0274023338281628
DiffCSP-gen,formula_Ba2CdSn7_relaxed.cif,0.000783924,-0.6180269727092784,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CdSn7_relaxed.cif,-0.3674491,Ba2CdSn7,6.05,2.2688102609076854
DiffCSP-gen,formula_BaNa3_relaxed.cif,-0.004586708,-1.1210707829958829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNa3_relaxed.cif,-0.018909246,BaNa3,8.0,0.0
DiffCSP-gen,formula_Ba2SmOsO6_relaxed.cif,1.0023708,-1.4561970555310406,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2SmOsO6_relaxed.cif,-2.8137262,Ba2SmOsO6,4.2,4.354308211415448
DiffCSP-gen,formula_BaNa2H2C3ClO7_relaxed.cif,1.0000156,-1.6794035245982353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNa2H2C3ClO7_relaxed.cif,-2.0037642,BaNa2H2C3ClO7,1.875,1.1110243021644486
DiffCSP-gen,formula_Ba5As13_relaxed.cif,-0.00234792,-0.0313532993173109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5As13_relaxed.cif,-0.7140969,Ba5As13,3.611111111111111,2.669558617051992
DiffCSP-gen,formula_BaLa2Cu2O7_relaxed.cif,-0.0018384308,-1.6342098044898876e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLa2Cu2O7_relaxed.cif,-2.504313,BaLa2Cu2O7,3.8333333333333335,2.823512391016236
DiffCSP-gen,formula_BaMg2Cu3O5_relaxed.cif,0.0055826157,-0.1074405258204089,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMg2Cu3O5_relaxed.cif,-1.930927,BaMg2Cu3O5,3.090909090909091,0.51425947722658
DiffCSP-gen,formula_AcPd_relaxed.cif,-0.00067858025,-0.7086079767819224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcPd_relaxed.cif,-0.71741235,AcPd,8.0,0.0
DiffCSP-gen,formula_BMoCO7_relaxed.cif,0.99896467,-0.7314021298691272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BMoCO7_relaxed.cif,-1.9188459,BMoCO7,1.8,1.2489995996796797
DiffCSP-gen,formula_AgGe6Cl13_relaxed.cif,1.0011584,-0.6670810373622638,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgGe6Cl13_relaxed.cif,-1.244633,AgGe6Cl13,1.85,0.9096702699330126
DiffCSP-gen,formula_BaZnGeN2_relaxed.cif,1.0001434,-1.426834427589571,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaZnGeN2_relaxed.cif,-0.50089765,BaZnGeN2,2.6,0.8
DiffCSP-gen,formula_Ba3Fe2O5_relaxed.cif,0.9968276,-0.0402575565144608,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Fe2O5_relaxed.cif,-2.345491,Ba3Fe2O5,3.6,1.5620499351813308
DiffCSP-gen,formula_Al4ZnSn3PbAu3_relaxed.cif,0.001046218,-0.0250625434312406,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4ZnSn3PbAu3_relaxed.cif,-0.16458535,Al4ZnSn3PbAu3,5.166666666666667,0.7993052538854533
DiffCSP-gen,formula_B2O7_relaxed.cif,0.99826896,-0.7972776102727739,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B2O7_relaxed.cif,-1.2527333,B2O7,1.1111111111111112,0.3142696805273545
DiffCSP-gen,formula_BO3_relaxed.cif,0.0019311942,-0.5192397034005316,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BO3_relaxed.cif,-1.218275,BO3,2.25,0.4330127018922193
DiffCSP-gen,formula_Al3In_relaxed.cif,0.00014315546,-0.0225736022097792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3In_relaxed.cif,-0.017766282,Al3In,8.416666666666666,1.3202482931462383
DiffCSP-gen,formula_Al3Ru15Rh2_relaxed.cif,-0.0017951988,-4.3092861771074883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Ru15Rh2_relaxed.cif,-0.17861491,Al3Ru15Rh2,12.0,0.0
DiffCSP-gen,formula_BClO2_relaxed.cif,0.0004241094,-1.7451744415911488,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BClO2_relaxed.cif,-1.2301971,BClO2,1.25,0.4330127018922193
DiffCSP-gen,formula_Ac2LuSn_relaxed.cif,-2.9854476e-05,-6.851781569599155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac2LuSn_relaxed.cif,-0.366602,Ac2LuSn,11.5,0.5
DiffCSP-gen,formula_AlGaGe2_relaxed.cif,-0.00037565082,-0.359887652552303,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGaGe2_relaxed.cif,-0.018598288,AlGaGe2,4.5,0.5
DiffCSP-gen,formula_B2HPb2(O2F)3_relaxed.cif,0.99972713,-1.17015831076878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B2HPb2(O2F)3_relaxed.cif,-2.0627937,B2HPb2(O2F)3,1.5714285714285714,0.9035079029052513
DiffCSP-gen,formula_BaEuCoO3_relaxed.cif,-0.0018096454,-4.130216723329849,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaEuCoO3_relaxed.cif,-2.4575899,BaEuCoO3,3.8333333333333335,2.192157739660984
DiffCSP-gen,formula_BaFeCuSnI3O11_relaxed.cif,0.9989232,-0.0859501944289551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaFeCuSnI3O11_relaxed.cif,-1.3906585,BaFeCuSnI3O11,2.611111111111111,1.5683993570547894
DiffCSP-gen,formula_AcMg2Tl_relaxed.cif,-0.0008557588,-7.796214519634269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcMg2Tl_relaxed.cif,-0.21091801,AcMg2Tl,4.75,1.299038105676658
DiffCSP-gen,formula_Be3F13_relaxed.cif,1.0005007,-0.1796129485449187,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be3F13_relaxed.cif,-2.4089012,Be3F13,1.625,1.165922381636102
DiffCSP-gen,formula_Al8Cu2Ni_relaxed.cif,0.0004874766,-1.651210526786017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al8Cu2Ni_relaxed.cif,-0.21352309,Al8Cu2Ni,8.363636363636363,4.33322737738654
DiffCSP-gen,formula_Al6GaCoNi12_relaxed.cif,0.00021953136,-1.416379552786117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al6GaCoNi12_relaxed.cif,-0.44577032,Al6GaCoNi12,11.4,1.1135528725660042
DiffCSP-gen,formula_BaAg9_relaxed.cif,0.00050825253,-0.7639822271483837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAg9_relaxed.cif,-0.08585699,BaAg9,7.0,2.23606797749979
DiffCSP-gen,formula_AlFe3O8_relaxed.cif,-0.0030984096,-4.459974551956135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFe3O8_relaxed.cif,-1.6635745,AlFe3O8,4.0,1.4142135623730951
DiffCSP-gen,formula_BaSrScTaO6_relaxed.cif,1.0001291,-0.6573130750219035,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrScTaO6_relaxed.cif,-3.606515,BaSrScTaO6,4.2,2.993325909419153
DiffCSP-gen,formula_BaLi2Cr2F8_relaxed.cif,1.0009059,-0.730654122562309,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLi2Cr2F8_relaxed.cif,-3.2394676,BaLi2Cr2F8,2.923076923076923,1.3846153846153846
DiffCSP-gen,formula_Ba(SiRh)2_relaxed.cif,0.0010725409,-1.7633404128052922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(SiRh)2_relaxed.cif,-0.85461605,Ba(SiRh)2,6.4,4.800000000000001
DiffCSP-gen,formula_B4F13_relaxed.cif,1.0002348,-0.8077347140314198,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4F13_relaxed.cif,-3.055835,B4F13,1.5294117647058822,0.9772498662256559
DiffCSP-gen,formula_Al3Co11Ni2Sn2GePb_relaxed.cif,0.00010050088,-0.0333207710441655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Co11Ni2Sn2GePb_relaxed.cif,-0.10975221,Al3Co11Ni2Sn2GePb,7.9,2.0223748416156684
DiffCSP-gen,formula_Ba4H4I2NO_relaxed.cif,0.99912333,-0.0429416071027932,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4H4I2NO_relaxed.cif,-1.2184414,Ba4H4I2NO,1.9166666666666667,1.114924013354971
DiffCSP-gen,formula_BaNi4Ge3_relaxed.cif,-0.00019786507,-0.0567158039296135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNi4Ge3_relaxed.cif,-0.41859606,BaNi4Ge3,7.625,2.8256636388643286
DiffCSP-gen,formula_Al4SnGe2_relaxed.cif,0.000940565,-0.5886557446847669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4SnGe2_relaxed.cif,0.028031498,Al4SnGe2,6.571428571428571,1.2936264483053455
DiffCSP-gen,formula_BaSi4S9_relaxed.cif,1.0002067,-0.3122040351077644,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSi4S9_relaxed.cif,-1.191766,BaSi4S9,2.7857142857142856,1.5665508713900935
DiffCSP-gen,formula_BaSiPd_relaxed.cif,0.0006395802,-6.309888368212446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSiPd_relaxed.cif,-0.6911658,BaSiPd,6.0,4.242640687119285
DiffCSP-gen,formula_B5O12_relaxed.cif,0.9985527,-0.1128526163818947,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B5O12_relaxed.cif,-2.0311239,B5O12,2.235294117647059,0.8764508485736082
DiffCSP-gen,formula_BaSrLa2(SeO3)4_relaxed.cif,0.99940705,-0.3165562338500999,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrLa2(SeO3)4_relaxed.cif,-2.4382746,BaSrLa2(SeO3)4,1.85,1.1947803145348521
DiffCSP-gen,formula_Al2FeCu(SiO4)3_relaxed.cif,0.017233647,-0.0904550742926177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2FeCu(SiO4)3_relaxed.cif,-2.6462913,Al2FeCu(SiO4)3,2.4210526315789473,1.4259175983309544
DiffCSP-gen,formula_Ba7I8_relaxed.cif,0.99877226,-0.5976978530948207,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba7I8_relaxed.cif,-1.4610574,Ba7I8,5.6,0.4898979485566356
DiffCSP-gen,formula_Al4Si11Pd3_relaxed.cif,0.0006062947,-0.3358671957141907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4Si11Pd3_relaxed.cif,-0.082257025,Al4Si11Pd3,6.166666666666667,1.1666666666666667
DiffCSP-gen,formula_BaCu2BiO4_relaxed.cif,-0.002130609,-1.6379552781037818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCu2BiO4_relaxed.cif,-1.5645423,BaCu2BiO4,3.0,1.118033988749895
DiffCSP-gen,formula_Be2Nb_relaxed.cif,0.000210803,-1.383486437612871e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2Nb_relaxed.cif,-0.21353331,Be2Nb,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_AlFeNiW_relaxed.cif,3.857538e-05,-0.0983034650274768,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFeNiW_relaxed.cif,-0.27442113,AlFeNiW,9.0,1.7320508075688772
DiffCSP-gen,formula_Ba2Al4(NO)3_relaxed.cif,1.0004672,-7.198383444389978,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Al4(NO)3_relaxed.cif,-2.0255585,Ba2Al4(NO)3,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_BaTlBi_relaxed.cif,-0.0015544109,-0.914001480287022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTlBi_relaxed.cif,-0.61857045,BaTlBi,6.0,4.242640687119285
DiffCSP-gen,formula_Ba2Fe2N3O9F2_relaxed.cif,1.0007387,-0.1822169843113388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Fe2N3O9F2_relaxed.cif,-1.737903,Ba2Fe2N3O9F2,1.6666666666666667,0.816496580927726
DiffCSP-gen,formula_AlCr2(SiPd2)3_relaxed.cif,-0.00029840693,-1.3900985068617315,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCr2(SiPd2)3_relaxed.cif,-0.3848768,AlCr2(SiPd2)3,8.0,2.581988897471611
DiffCSP-gen,formula_Ba2FeCuO5_relaxed.cif,-0.0013688952,-0.0413458608114772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2FeCuO5_relaxed.cif,-2.119627,Ba2FeCuO5,4.111111111111111,2.960647243216495
DiffCSP-gen,formula_AlInPd5_relaxed.cif,0.0005533099,-1.0384218344287433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlInPd5_relaxed.cif,-0.63775635,AlInPd5,5.714285714285714,4.462999814803803
DiffCSP-gen,formula_BaSrGaSi9Se_relaxed.cif,0.0015315339,-2.2624832431909208,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrGaSi9Se_relaxed.cif,-0.2382296,BaSrGaSi9Se,4.0,1.0377490433255416
DiffCSP-gen,formula_Ac3Yb_relaxed.cif,-0.0019408464,-2.8897819780897684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac3Yb_relaxed.cif,-0.060633138,Ac3Yb,12.0,0.0
DiffCSP-gen,formula_BaLa2Br11_relaxed.cif,0.9989134,-0.1880626605667358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLa2Br11_relaxed.cif,-1.9951346,BaLa2Br11,2.2857142857142856,1.8680995472317172
DiffCSP-gen,formula_Ac2TlIn_relaxed.cif,-0.00029690564,-6.38859098466819e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac2TlIn_relaxed.cif,-0.39504653,Ac2TlIn,5.0,2.1213203435596424
DiffCSP-gen,formula_AcCd3_relaxed.cif,-0.0016476437,-8.254683274509915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcCd3_relaxed.cif,-0.31206214,AcCd3,9.0,1.7320508075688772
DiffCSP-gen,formula_Al5Cu3(NiGe)2_relaxed.cif,0.0010695532,-0.1199552866982909,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5Cu3(NiGe)2_relaxed.cif,-0.28607032,Al5Cu3(NiGe)2,5.166666666666667,1.674979270186815
DiffCSP-gen,formula_Ba2Cr2CdSbO10_relaxed.cif,0.99982905,-0.2195545020314248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Cr2CdSbO10_relaxed.cif,-2.209244,Ba2Cr2CdSbO10,2.5625,1.8016919131749467
DiffCSP-gen,formula_Ba4MgFe(IO4)2_relaxed.cif,0.31312177,-0.3747069742899119,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4MgFe(IO4)2_relaxed.cif,-2.1530309,Ba4MgFe(IO4)2,3.25,2.358495283014151
DiffCSP-gen,formula_BaAl6Si_relaxed.cif,0.0003370829,-1.9467149238182293,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAl6Si_relaxed.cif,-0.17197609,BaAl6Si,6.75,3.6314597615834874
DiffCSP-gen,formula_Ba2BC2(NO3)2_relaxed.cif,1.0000209,-1.0842556059874144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2BC2(NO3)2_relaxed.cif,-2.0425305,Ba2BC2(NO3)2,2.0,1.2403473458920846
DiffCSP-gen,formula_AlGa2Re_relaxed.cif,-0.0009294525,-9.78601374549201e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGa2Re_relaxed.cif,-0.12986529,AlGa2Re,10.0,0.0
DiffCSP-gen,formula_Ba3MgCu2NiO8_relaxed.cif,1.0004082,-0.2306104947521298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3MgCu2NiO8_relaxed.cif,-1.9328225,Ba3MgCu2NiO8,2.8666666666666667,2.028683207293725
DiffCSP-gen,formula_Ba2Ca3MnCoO9_relaxed.cif,0.027763661,-0.2800952723290181,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Ca3MnCoO9_relaxed.cif,-2.5998445,Ba2Ca3MnCoO9,2.9375,1.9833289565778038
DiffCSP-gen,formula_Ba2ScGaO6_relaxed.cif,0.9998089,2.698555696904136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2ScGaO6_relaxed.cif,-2.820577,Ba2ScGaO6,4.8,3.919183588453085
DiffCSP-gen,formula_Ba2SmTaO6_relaxed.cif,0.99995005,-0.7733732168670542,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2SmTaO6_relaxed.cif,-3.5299423,Ba2SmTaO6,3.4,3.006659275674582
DiffCSP-gen,formula_Ba3Co5P4_relaxed.cif,-0.00090355426,-0.0784426510159807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Co5P4_relaxed.cif,-0.7287178,Ba3Co5P4,5.666666666666667,3.6817870057290873
DiffCSP-gen,formula_BH3O5_relaxed.cif,0.99607694,-1.3686902804231855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BH3O5_relaxed.cif,-1.4673494,BH3O5,1.3333333333333333,0.6666666666666666
DiffCSP-gen,formula_Ba3PbI4_relaxed.cif,0.99791205,-0.0498079343020284,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3PbI4_relaxed.cif,-1.6118988,Ba3PbI4,5.0,1.5
DiffCSP-gen,formula_BaCN3_relaxed.cif,1.00025,-1.7445967359710244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCN3_relaxed.cif,-0.45429456,BaCN3,2.6,2.244994432064365
DiffCSP-gen,formula_B_relaxed.cif,0.00033161044,-0.1085388788539274,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B_relaxed.cif,0.17553216,B,4.461538461538462,0.6343239424027171
DiffCSP-gen,formula_AgSe3_relaxed.cif,0.002324555,-0.9327569843702038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgSe3_relaxed.cif,-0.31432056,AgSe3,2.0,1.0801234497346435
DiffCSP-gen,formula_Ba5I12_relaxed.cif,1.0003729,-0.3750984412159079,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5I12_relaxed.cif,-1.8629612,Ba5I12,4.470588235294118,1.8823529411764706
DiffCSP-gen,formula_AgRh_relaxed.cif,-0.00066770613,-2.1085696871182336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgRh_relaxed.cif,0.27382252,AgRh,10.0,0.0
DiffCSP-gen,formula_AuF_relaxed.cif,-0.00090654567,-3.817762906386114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AuF_relaxed.cif,-0.34036177,AuF,8.0,0.0
DiffCSP-gen,formula_Ba2CeTmO6_relaxed.cif,0.18559681,-1.9307600568321448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CeTmO6_relaxed.cif,-3.5287726,Ba2CeTmO6,4.0,2.5298221281347035
DiffCSP-gen,formula_Ba2CdSbO6_relaxed.cif,0.99934244,-1.413453571750403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CdSbO6_relaxed.cif,-2.372915,Ba2CdSbO6,4.2,4.354308211415448
DiffCSP-gen,formula_BaGe2_relaxed.cif,4.33065e-05,-0.0145114291277747,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaGe2_relaxed.cif,-0.49430078,BaGe2,3.888888888888889,2.306726610225188
DiffCSP-gen,formula_Al3Os_relaxed.cif,-0.0003306195,-1.086717857076239e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Os_relaxed.cif,-0.42833957,Al3Os,12.0,0.0
DiffCSP-gen,formula_Ba2GdIrO6_relaxed.cif,0.0007801056,-3.081028380541393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2GdIrO6_relaxed.cif,-2.7352045,Ba2GdIrO6,4.2,4.354308211415448
DiffCSP-gen,formula_B2F7_relaxed.cif,1.0004288,-1.938153595101789,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B2F7_relaxed.cif,-3.0102413,B2F7,1.5555555555555556,1.0657403385139377
DiffCSP-gen,formula_BaAg5_relaxed.cif,8.125603e-05,-1.1882201567987902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAg5_relaxed.cif,-0.18377715,BaAg5,7.0,1.0
DiffCSP-gen,formula_AcPr4NdLu2_relaxed.cif,-0.0006862581,-0.0110853192577293,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcPr4NdLu2_relaxed.cif,0.017152742,AcPr4NdLu2,12.0,0.0
DiffCSP-gen,formula_Ba5Ge13_relaxed.cif,-0.00032060593,-0.0214419020008403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba5Ge13_relaxed.cif,-0.4109094,Ba5Ge13,5.0,2.5385910352879693
DiffCSP-gen,formula_Ba3Al3OF13_relaxed.cif,1.002667,-0.5878917793230003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Al3OF13_relaxed.cif,-3.98942,Ba3Al3OF13,2.75,2.2555487137279924
DiffCSP-gen,formula_Al3V_relaxed.cif,0.00011995435,-1.9246833564889929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3V_relaxed.cif,-0.26516688,Al3V,12.0,0.0
DiffCSP-gen,formula_Al2Si2SN7_relaxed.cif,1.0009407,-0.3407890191256114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Si2SN7_relaxed.cif,-0.64237416,Al2Si2SN7,2.0833333333333335,1.0374916331657276
DiffCSP-gen,formula_BaSr2Ca_relaxed.cif,-0.0021982044,-6.738114579735688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSr2Ca_relaxed.cif,-0.008554116,BaSr2Ca,12.0,0.0
DiffCSP-gen,formula_As3P3O14_relaxed.cif,1.0004622,-0.8698429576206376,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As3P3O14_relaxed.cif,-1.9189606,As3P3O14,1.8,1.1224972160321824
DiffCSP-gen,formula_Ba3Cu2Ge2Se9_relaxed.cif,0.9994297,-0.0604825510612342,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Cu2Ge2Se9_relaxed.cif,-1.0897558,Ba3Cu2Ge2Se9,3.3125,2.0530084632071053
DiffCSP-gen,formula_Ba(AlSn)2_relaxed.cif,0.0015691221,-0.1312696451101296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(AlSn)2_relaxed.cif,-0.39006954,Ba(AlSn)2,4.8,1.6000000000000003
DiffCSP-gen,formula_BaTlAu_relaxed.cif,-0.0006521493,-0.4739944508694756,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTlAu_relaxed.cif,-0.6190977,BaTlAu,6.0,4.242640687119285
DiffCSP-gen,formula_Ba2CuAgAsSeO2_relaxed.cif,-0.0014000386,-4.149035116118847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CuAgAsSeO2_relaxed.cif,-1.5085422,Ba2CuAgAsSeO2,3.0,1.0
DiffCSP-gen,formula_AcIn3_relaxed.cif,-0.00058494136,-3.686447421372597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcIn3_relaxed.cif,-0.4227646,AcIn3,10.5,0.8660254037844386
DiffCSP-gen,formula_As3Pt2_relaxed.cif,-0.00041155145,-0.0256227193911441,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As3Pt2_relaxed.cif,-0.4902432,As3Pt2,4.6,1.2
DiffCSP-gen,formula_BaBi(BO3)2_relaxed.cif,1.0008658,-0.0827364551958028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaBi(BO3)2_relaxed.cif,-2.6482525,BaBi(BO3)2,2.4,1.9595917942265422
DiffCSP-gen,formula_BaSrYTi3BiO10_relaxed.cif,0.99813855,-7.627475139402181,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrYTi3BiO10_relaxed.cif,-3.2425666,BaSrYTi3BiO10,2.9411764705882355,2.796438664471697
DiffCSP-gen,formula_Ag_relaxed.cif,-0.00050614774,-5.00940750707846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag_relaxed.cif,0.031574264,Ag,12.0,0.0
DiffCSP-gen,formula_AlGa9Pd2_relaxed.cif,5.00381e-05,-0.0564263961923916,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlGa9Pd2_relaxed.cif,-0.29307237,AlGa9Pd2,5.666666666666667,0.9428090415820634
DiffCSP-gen,formula_Ba(GeAu)2_relaxed.cif,0.0013845079,-4.47990964604588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(GeAu)2_relaxed.cif,-0.48288113,Ba(GeAu)2,6.8,4.621688003316537
DiffCSP-gen,formula_AgF2_relaxed.cif,-0.0016416386,-1.676660913230874e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgF2_relaxed.cif,-1.4101106,AgF2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_BaCaNd2(CuO3)4_relaxed.cif,-0.0024659596,-2.2461232137365442e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCaNd2(CuO3)4_relaxed.cif,-2.0605676,BaCaNd2(CuO3)4,4.05,2.9064583258667236
DiffCSP-gen,formula_AlIr_relaxed.cif,-0.00017756969,-2.1161785594585415e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlIr_relaxed.cif,-0.9899485,AlIr,8.0,0.0
DiffCSP-gen,formula_BaLiCrCuOsO6_relaxed.cif,-0.0005096048,-0.645131575317564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiCrCuOsO6_relaxed.cif,-1.8213278,BaLiCrCuOsO6,2.727272727272727,1.212878551284212
DiffCSP-gen,formula_Ba2Li2YbCo4O9_relaxed.cif,-0.0013608448,-0.7236148581344034,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Li2YbCo4O9_relaxed.cif,-2.048147,Ba2Li2YbCo4O9,3.5,1.6414763002993509
DiffCSP-gen,formula_BaCa(FeO3)2_relaxed.cif,0.9975846,-0.0458366253168396,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCa(FeO3)2_relaxed.cif,-2.0852747,BaCa(FeO3)2,3.6,1.9595917942265426
DiffCSP-gen,formula_AcZnPdPt_relaxed.cif,-0.00024237856,-1.9623729129483105,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcZnPdPt_relaxed.cif,-0.6973617,AcZnPdPt,3.0,2.9154759474226504
DiffCSP-gen,formula_Ag2AsS3_relaxed.cif,0.99889374,-0.0721562087059165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag2AsS3_relaxed.cif,-0.39460856,Ag2AsS3,2.4166666666666665,1.1873172373979173
DiffCSP-gen,formula_BaCa(EuI3)3_relaxed.cif,0.9983808,-0.0334340438329067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCa(EuI3)3_relaxed.cif,-1.7774985,BaCa(EuI3)3,3.7857142857142856,1.4232042032265197
DiffCSP-gen,formula_BaCu6O11_relaxed.cif,-0.00267791,-0.0629047761926111,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCu6O11_relaxed.cif,-1.0445297,BaCu6O11,3.6666666666666665,1.5634719199411433
DiffCSP-gen,formula_Ba3P3H3O11_relaxed.cif,0.9995872,-0.6683952173764538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3P3H3O11_relaxed.cif,-2.7606118,Ba3P3H3O11,2.35,1.82414363469547
DiffCSP-gen,formula_AcTb2Tl_relaxed.cif,-0.0011129752,-7.645818204783905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcTb2Tl_relaxed.cif,-0.17758912,AcTb2Tl,10.5,0.8660254037844386
DiffCSP-gen,formula_BaAlH5O7_relaxed.cif,0.99834335,-0.8672703103364979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAlH5O7_relaxed.cif,-1.8878688,BaAlH5O7,1.7142857142857142,1.9059520091609046
DiffCSP-gen,formula_BaNaCaSe2_relaxed.cif,1.0002397,-0.0448800476767779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNaCaSe2_relaxed.cif,-1.6352452,BaNaCaSe2,4.8,1.469693845669907
DiffCSP-gen,formula_As6Cl2O11F_relaxed.cif,1.0000341,-0.4023680839058718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As6Cl2O11F_relaxed.cif,-1.5061337,As6Cl2O11F,1.85,0.9630680142129112
DiffCSP-gen,formula_Ba2UInO6_relaxed.cif,0.99784577,-1.1524987799724841e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2UInO6_relaxed.cif,-3.1427023,Ba2UInO6,3.4,1.7435595774162693
DiffCSP-gen,formula_AgSn4BS8_relaxed.cif,1.0005932,-0.1254251592835174,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgSn4BS8_relaxed.cif,-0.6531825,AgSn4BS8,2.142857142857143,1.124858267715973
DiffCSP-gen,formula_Be3CdB_relaxed.cif,-0.0006759986,-4.799148370397375,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be3CdB_relaxed.cif,0.039463922,Be3CdB,5.2,1.8330302779823362
DiffCSP-gen,formula_Ag6Se5_relaxed.cif,0.0017710738,-0.5929170732520512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag6Se5_relaxed.cif,-0.0815296,Ag6Se5,3.727272727272727,1.6006197146962737
DiffCSP-gen,formula_Al2Os_relaxed.cif,0.0012013018,-1.892778809752445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Os_relaxed.cif,-0.45198187,Al2Os,8.0,1.0
DiffCSP-gen,formula_BPd4_relaxed.cif,-0.00046674907,-1.2605328664564357,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BPd4_relaxed.cif,-0.16458122,BPd4,5.2,3.8935844667863573
DiffCSP-gen,formula_BaAg4Sn3_relaxed.cif,-7.618219e-05,-0.022142468117076,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAg4Sn3_relaxed.cif,-0.25682902,BaAg4Sn3,6.375,2.8034576865007255
DiffCSP-gen,formula_AlSi(SbSe2)2_relaxed.cif,0.6623888,-0.316449131725302,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSi(SbSe2)2_relaxed.cif,-0.6036623,AlSi(SbSe2)2,3.0,1.0
DiffCSP-gen,formula_AlFeC5NCl12_relaxed.cif,0.99992156,-0.1560475881367725,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlFeC5NCl12_relaxed.cif,-0.67205954,AlFeC5NCl12,1.65,0.9630680142129111
DiffCSP-gen,formula_AsI4_relaxed.cif,1.0014454,-0.4010845344590466,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsI4_relaxed.cif,-0.35947305,AsI4,1.6,1.2
DiffCSP-gen,formula_Al3Cu(PbS2)4_relaxed.cif,1.0020458,-0.4225865172018822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Cu(PbS2)4_relaxed.cif,-1.0780109,Al3Cu(PbS2)4,2.9375,1.2975337182516684
DiffCSP-gen,formula_AlF3_relaxed.cif,1.0018952,-3.041652002777353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlF3_relaxed.cif,-3.9302807,AlF3,3.0,1.7320508075688772
DiffCSP-gen,formula_Ba2H9O7_relaxed.cif,0.99879205,-0.2848373282995624,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2H9O7_relaxed.cif,-1.8189095,Ba2H9O7,1.8333333333333333,2.088327347690278
DiffCSP-gen,formula_AsSe_relaxed.cif,0.9992875,-0.0584236422524366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsSe_relaxed.cif,-0.15078297,AsSe,2.5,0.5
DiffCSP-gen,formula_AcCu3_relaxed.cif,-0.00045764074,-8.351902913832635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcCu3_relaxed.cif,-0.13875434,AcCu3,7.5,2.598076211353316
DiffCSP-gen,formula_AlHF7_relaxed.cif,0.9989877,-0.8395180803655923,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlHF7_relaxed.cif,-2.326817,AlHF7,1.7777777777777777,1.547598697464902
DiffCSP-gen,formula_Al3Ag2O7_relaxed.cif,-0.0013658218,-0.5335771518553842,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Ag2O7_relaxed.cif,-2.1812453,Al3Ag2O7,3.4166666666666665,1.4409680388158819
DiffCSP-gen,formula_Al2SbAs4O13_relaxed.cif,0.9996451,-0.6766501435151223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2SbAs4O13_relaxed.cif,-2.1177669,Al2SbAs4O13,2.2,1.0295630140987
DiffCSP-gen,formula_Ba2SeO2_relaxed.cif,0.9998008,-2.6298192361832187,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2SeO2_relaxed.cif,-2.4058578,Ba2SeO2,4.4,0.7999999999999999
DiffCSP-gen,formula_Al2ZnSi_relaxed.cif,0.0006380901,-1.5569055340459294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2ZnSi_relaxed.cif,0.175746,Al2ZnSi,12.0,0.0
DiffCSP-gen,formula_B4Cl13O_relaxed.cif,0.99773145,-0.1412496741309608,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B4Cl13O_relaxed.cif,-1.5470881,B4Cl13O,1.3333333333333333,0.816496580927726
DiffCSP-gen,formula_Al3GeS6_relaxed.cif,0.998621,-0.6594403123333791,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3GeS6_relaxed.cif,-1.2000984,Al3GeS6,4.4,1.1135528725660042
DiffCSP-gen,formula_BaTbTl(BiO2)5_relaxed.cif,0.3751391,-1.4608257915649752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTbTl(BiO2)5_relaxed.cif,-1.9897414,BaTbTl(BiO2)5,3.2222222222222223,1.1811273125260722
DiffCSP-gen,formula_BaZnCu3Ge2_relaxed.cif,-0.00039701536,-4.130016497653032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaZnCu3Ge2_relaxed.cif,-0.26644298,BaZnCu3Ge2,6.714285714285714,2.312344865176949
DiffCSP-gen,formula_Al2Cu3SnBiPtO12_relaxed.cif,-0.0010469519,-3.5932352877495983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Cu3SnBiPtO12_relaxed.cif,-1.7134519,Al2Cu3SnBiPtO12,3.3,1.2288205727444508
DiffCSP-gen,formula_AcLaGaAu_relaxed.cif,-0.000103566796,-0.7639310587456157,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcLaGaAu_relaxed.cif,-0.6180537,AcLaGaAu,8.0,0.0
DiffCSP-gen,formula_AcNdTmIn_relaxed.cif,-0.00026783347,-4.4215643680499546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcNdTmIn_relaxed.cif,-0.23957509,AcNdTmIn,10.25,1.0897247358851685
DiffCSP-gen,formula_BaSrSmNbO6_relaxed.cif,1.0005925,-0.7109856964951944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrSmNbO6_relaxed.cif,-3.4094093,BaSrSmNbO6,2.9,2.3430749027719964
DiffCSP-gen,formula_As3O7_relaxed.cif,1.0005783,-0.8211678821996392,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As3O7_relaxed.cif,-1.535342,As3O7,2.5,1.161895003862225
DiffCSP-gen,formula_Be2FeIr_relaxed.cif,-0.000549607,-1.534836863879572e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2FeIr_relaxed.cif,-0.40484864,Be2FeIr,8.0,0.0
DiffCSP-gen,formula_BaMnTlCuWO8_relaxed.cif,-0.0010749474,-0.6609648222406417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMnTlCuWO8_relaxed.cif,-1.8244405,BaMnTlCuWO8,3.230769230769231,1.9276867824833335
DiffCSP-gen,formula_Ba3SmNiBi5Se4_relaxed.cif,0.0003912747,-0.1127143429584214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3SmNiBi5Se4_relaxed.cif,-1.2062979,Ba3SmNiBi5Se4,2.857142857142857,1.5518257844571737
DiffCSP-gen,formula_BaCuNiO3_relaxed.cif,-0.0008976571,5.970441021051468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCuNiO3_relaxed.cif,-1.5500677,BaCuNiO3,3.6666666666666665,1.247219128924647
DiffCSP-gen,formula_BaSrTbNbO6_relaxed.cif,1.0016078,-0.2915453687581835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrTbNbO6_relaxed.cif,-3.4579318,BaSrTbNbO6,3.0,2.280350850198276
DiffCSP-gen,formula_BaMnO2_relaxed.cif,-0.0005702749,-1.8627620852876403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMnO2_relaxed.cif,-2.3880763,BaMnO2,2.75,1.7853571071357126
DiffCSP-gen,formula_Ba2H6CO7_relaxed.cif,0.9990488,-0.5618831492625995,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2H6CO7_relaxed.cif,-1.9728757,Ba2H6CO7,1.6875,1.3095204274848102
DiffCSP-gen,formula_AcHgSb2_relaxed.cif,-0.0020795017,-0.6720272741320438,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcHgSb2_relaxed.cif,-0.57498306,AcHgSb2,12.0,0.0
DiffCSP-gen,formula_AcNdCuPt_relaxed.cif,-0.0010061823,-0.681260433565294,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcNdCuPt_relaxed.cif,-0.6229344,AcNdCuPt,8.0,0.0
DiffCSP-gen,formula_Be2NbCr_relaxed.cif,-0.0015251674,-3.360912022253104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2NbCr_relaxed.cif,-0.104768924,Be2NbCr,10.0,0.0
DiffCSP-gen,formula_Al3V9Fe3GeB4_relaxed.cif,-0.0009855442,-2.6425980950773726,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3V9Fe3GeB4_relaxed.cif,-0.48721254,Al3V9Fe3GeB4,5.05,2.7472713735632306
DiffCSP-gen,formula_Al2Cl7_relaxed.cif,0.9989251,-0.1718386518805499,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Cl7_relaxed.cif,-1.925475,Al2Cl7,1.7777777777777777,1.227262335243029
DiffCSP-gen,formula_Ba4Ti(FeSe4)3_relaxed.cif,0.0012031347,-0.0560834361145359,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Ti(FeSe4)3_relaxed.cif,-1.2298408,Ba4Ti(FeSe4)3,4.8,3.9191835884530843
DiffCSP-gen,formula_AgSn7Se8_relaxed.cif,1.000081,-1.1827560106622397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgSn7Se8_relaxed.cif,-0.47324827,AgSn7Se8,2.9375,0.899218410621135
DiffCSP-gen,formula_Ba2H11IO6_relaxed.cif,0.9991921,-1.3034986700719626,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2H11IO6_relaxed.cif,-1.5872009,Ba2H11IO6,1.75,1.2599603168354152
DiffCSP-gen,formula_Al2Hg(OF2)2_relaxed.cif,1.0013252,-2.7238831387815114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2Hg(OF2)2_relaxed.cif,-3.018138,Al2Hg(OF2)2,2.0,1.247219128924647
DiffCSP-gen,formula_Ba2GdMoO6_relaxed.cif,0.99995136,-1.1884766595470457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2GdMoO6_relaxed.cif,-3.07197,Ba2GdMoO6,3.2,2.7129319932501077
DiffCSP-gen,formula_B3As5N12_relaxed.cif,0.9995619,-0.449936746961716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B3As5N12_relaxed.cif,0.11364901,B3As5N12,2.0,1.140175425099138
DiffCSP-gen,formula_Ba4Ge5_relaxed.cif,-0.00023537874,-5.7952110619197936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Ge5_relaxed.cif,-0.55289483,Ba4Ge5,5.111111111111111,2.6434171674156266
DiffCSP-gen,formula_Ba2InFeMoO7_relaxed.cif,-0.00011063367,-4.920559381913525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2InFeMoO7_relaxed.cif,-2.368354,Ba2InFeMoO7,3.75,2.553592241007427
DiffCSP-gen,formula_Al4CoSi5_relaxed.cif,0.00072954595,-2.025375557390372e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4CoSi5_relaxed.cif,-0.02834858,Al4CoSi5,5.05,2.4181604578687494
DiffCSP-gen,formula_Ag10S7_relaxed.cif,0.0033106618,-0.5335306425789814,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag10S7_relaxed.cif,-0.26563388,Ag10S7,3.8823529411764706,1.0222439527636922
DiffCSP-gen,formula_Al_relaxed.cif,0.000600867,5.0415900386943054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al_relaxed.cif,0.011687323,Al,12.0,0.0
DiffCSP-gen,formula_BaCuO2_relaxed.cif,-0.0028667152,-2.04319818442458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCuO2_relaxed.cif,-1.9784063,BaCuO2,3.5,2.7386127875258306
DiffCSP-gen,formula_BaBO3_relaxed.cif,1.0011971,-0.0887179363617363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaBO3_relaxed.cif,-2.83028,BaBO3,2.4,1.9595917942265424
DiffCSP-gen,formula_BaLiBi3O7_relaxed.cif,-0.0010769553,-0.2502465570135728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLiBi3O7_relaxed.cif,-1.8932866,BaLiBi3O7,3.0833333333333335,1.9346977943739834
DiffCSP-gen,formula_Ba2CeCo7O10_relaxed.cif,0.0005002618,-0.1797390422403044,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CeCo7O10_relaxed.cif,-1.7891818,Ba2CeCo7O10,3.4,1.4282856857085697
DiffCSP-gen,formula_Al2PSe6_relaxed.cif,1.0002408,-0.1064827380308979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2PSe6_relaxed.cif,-0.7065352,Al2PSe6,2.5,1.0137937550497031
DiffCSP-gen,formula_AgB3F11_relaxed.cif,1.0011946,-0.4703914369059051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgB3F11_relaxed.cif,-2.8437216,AgB3F11,1.6,1.0198039027185568
DiffCSP-gen,formula_Ba3Sr_relaxed.cif,-0.0019731075,-6.637600013654782e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Sr_relaxed.cif,-0.07256625,Ba3Sr,12.0,0.0
DiffCSP-gen,formula_Al5FeS8_relaxed.cif,0.0009598136,-4.686890946240999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5FeS8_relaxed.cif,-1.2864919,Al5FeS8,5.142857142857143,0.832993127835043
DiffCSP-gen,formula_BaGa2F7_relaxed.cif,1.0018722,-0.8772301192071374,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaGa2F7_relaxed.cif,-3.3395178,BaGa2F7,2.5,2.1095023109728985
DiffCSP-gen,formula_AlMo_relaxed.cif,0.0015696362,-0.0461876304186149,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlMo_relaxed.cif,-0.24789196,AlMo,8.666666666666666,0.74535599249993
DiffCSP-gen,formula_Ba4LiYbB3(O2F)3_relaxed.cif,1.0003861,-0.5275492928526043,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4LiYbB3(O2F)3_relaxed.cif,-3.1261005,Ba4LiYbB3(O2F)3,2.5555555555555554,1.8324913891634047
DiffCSP-gen,formula_Ba(AuSe)2_relaxed.cif,0.9994074,-0.0353128595980778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(AuSe)2_relaxed.cif,-1.1159233,Ba(AuSe)2,3.1,2.2113344387495983
DiffCSP-gen,formula_AcPrAu2_relaxed.cif,-2.3402274e-05,-2.9116376189294134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcPrAu2_relaxed.cif,-0.73900294,AcPrAu2,8.0,0.0
DiffCSP-gen,formula_AlSn3Pd5Pb2Au5_relaxed.cif,0.0007102601,-1.0368752699205548,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSn3Pd5Pb2Au5_relaxed.cif,-0.31834632,AlSn3Pd5Pb2Au5,6.0,1.2747548783981961
DiffCSP-gen,formula_Ba2ZnHg3ClO5_relaxed.cif,0.99992716,-1.6595894499639712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2ZnHg3ClO5_relaxed.cif,-1.6245352,Ba2ZnHg3ClO5,1.9166666666666667,1.1873172373979173
DiffCSP-gen,formula_AlC_relaxed.cif,0.0016873889,-6.235537284674416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlC_relaxed.cif,0.28551802,AlC,4.0,0.0
DiffCSP-gen,formula_B5S13_relaxed.cif,0.9999988,-0.2385494920832046,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_B5S13_relaxed.cif,-0.65343815,B5S13,2.0555555555555554,0.9111788592698181
DiffCSP-gen,formula_BaBO2_relaxed.cif,1.000494,-2.4201618134911107,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaBO2_relaxed.cif,-3.037985,BaBO2,2.5,1.224744871391589
DiffCSP-gen,formula_As5F13_relaxed.cif,1.0018348,-0.6175291010982314,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As5F13_relaxed.cif,-2.2283566,As5F13,1.4444444444444444,0.7617394000445605
DiffCSP-gen,formula_BaWO3_relaxed.cif,-0.0002731532,-13.843068601162235,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaWO3_relaxed.cif,-2.5594263,BaWO3,4.8,3.919183588453085
DiffCSP-gen,formula_Ag4F_relaxed.cif,0.0016166121,-0.0058431387222573,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag4F_relaxed.cif,-0.40152436,Ag4F,4.05,2.7290108097990378
DiffCSP-gen,formula_BaIn3Rh_relaxed.cif,-0.0003022924,-0.0420424898936086,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaIn3Rh_relaxed.cif,-0.46213368,BaIn3Rh,5.4,5.953150426454887
DiffCSP-gen,formula_BaAlCoSe_relaxed.cif,0.00022561476,-9.029131013433789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaAlCoSe_relaxed.cif,-1.1202515,BaAlCoSe,4.0,1.8708286933869707
DiffCSP-gen,formula_Al2O5_relaxed.cif,1.0022932,-0.1223981289995069,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2O5_relaxed.cif,-1.4496139,Al2O5,2.0,0.7559289460184544
DiffCSP-gen,formula_Ba2VF6_relaxed.cif,1.0019847,-1.3856771924000362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2VF6_relaxed.cif,-3.7325385,Ba2VF6,3.3333333333333335,3.39934634239519
DiffCSP-gen,formula_Ba2Cu4P2(O3F)3_relaxed.cif,0.0007782765,-1.4177405539346983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Cu4P2(O3F)3_relaxed.cif,-2.3301518,Ba2Cu4P2(O3F)3,2.1,1.3379088160259651
DiffCSP-gen,formula_Ba2Na2(HO)5_relaxed.cif,0.9988389,-0.1172955961951301,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Na2(HO)5_relaxed.cif,-1.815738,Ba2Na2(HO)5,2.0714285714285716,1.7098156005122607
DiffCSP-gen,formula_Ba2Mg2PdPb2_relaxed.cif,-0.00021889806,-0.0156623311196832,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Mg2PdPb2_relaxed.cif,-0.48703048,Ba2Mg2PdPb2,3.4285714285714284,3.2450904833144416
DiffCSP-gen,formula_BaBi2_relaxed.cif,0.0003347285,-6.897084374242083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaBi2_relaxed.cif,-0.63509333,BaBi2,4.666666666666667,3.7712361663282534
DiffCSP-gen,formula_BaCd3Au_relaxed.cif,-0.0014203414,-0.0182037648831622,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCd3Au_relaxed.cif,-0.41061023,BaCd3Au,6.0,1.0954451150103321
DiffCSP-gen,formula_Al9In11_relaxed.cif,-3.1553209e-06,-0.0151829479968589,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al9In11_relaxed.cif,0.0072240382,Al9In11,8.3,3.2572994949804666
DiffCSP-gen,formula_Ba(SnPd)2_relaxed.cif,-6.6645443e-06,-0.5621789788054072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(SnPd)2_relaxed.cif,-0.721241,Ba(SnPd)2,6.8,5.6
DiffCSP-gen,formula_AlSbRu_relaxed.cif,0.0011784397,-1.1674414568701929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSbRu_relaxed.cif,-0.51394784,AlSbRu,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_AlS2_relaxed.cif,0.9979919,-2.164279660407141e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlS2_relaxed.cif,-1.1875218,AlS2,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_Al3CrInFeS8_relaxed.cif,-0.001075618,-1.2433929933492774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3CrInFeS8_relaxed.cif,-1.1289853,Al3CrInFeS8,4.142857142857143,1.2453996981544782
DiffCSP-gen,formula_Ba3Li2LaCu2H7F5_relaxed.cif,0.9992057,-0.0468118511038158,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3Li2LaCu2H7F5_relaxed.cif,-1.8300682,Ba3Li2LaCu2H7F5,2.8,1.7492855684535902
DiffCSP-gen,formula_Ba2VP2O9_relaxed.cif,1.0008959,-0.6022097901221833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2VP2O9_relaxed.cif,-3.0377514,Ba2VP2O9,2.142857142857143,1.7261494247992248
DiffCSP-gen,formula_AcPmSm2_relaxed.cif,-0.0010061786,-0.0101253290340462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcPmSm2_relaxed.cif,0.024367347,AcPmSm2,12.0,0.0
DiffCSP-gen,formula_BaSi2_relaxed.cif,-0.00016514212,-3.344001312578323,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSi2_relaxed.cif,-0.34531152,BaSi2,6.0,4.242640687119285
DiffCSP-gen,formula_BaTe3_relaxed.cif,0.99948287,-0.3214986432981639,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTe3_relaxed.cif,-1.1154889,BaTe3,3.5625,2.8277365064659046
DiffCSP-gen,formula_AlH8O5_relaxed.cif,0.9994197,-0.2508229187155417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlH8O5_relaxed.cif,-1.6034275,AlH8O5,1.4285714285714286,0.82065180664829
DiffCSP-gen,formula_Al8Ag2SbPd4_relaxed.cif,0.0009220652,-0.0202011883045084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al8Ag2SbPd4_relaxed.cif,-0.49981266,Al8Ag2SbPd4,6.533333333333333,1.4079141387961915
DiffCSP-gen,formula_Al2As2O9_relaxed.cif,0.99985814,-0.7980706220456558,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al2As2O9_relaxed.cif,-2.059715,Al2As2O9,2.4615384615384617,1.08240363688233
DiffCSP-gen,formula_Ba7Ge6Pd_relaxed.cif,0.00047017634,-0.0179645206355073,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba7Ge6Pd_relaxed.cif,-0.5431268,Ba7Ge6Pd,3.357142857142857,1.7569105537498348
DiffCSP-gen,formula_Al5Cu4O11_relaxed.cif,0.0005305894,-0.1977390774524819,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5Cu4O11_relaxed.cif,-2.4003026,Al5Cu4O11,3.5,0.7416198487095663
DiffCSP-gen,formula_Al3Mo_relaxed.cif,0.0023289993,-5.8802874337318914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3Mo_relaxed.cif,-0.25093853,Al3Mo,12.0,0.0
DiffCSP-gen,formula_Ba3ReAgO7_relaxed.cif,0.99023056,-1.0455955163933952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3ReAgO7_relaxed.cif,-2.4369507,Ba3ReAgO7,2.3333333333333335,1.3123346456686351
DiffCSP-gen,formula_Ag4OF6_relaxed.cif,-0.0038691163,-0.0503167215560184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag4OF6_relaxed.cif,-1.2415841,Ag4OF6,2.8181818181818183,1.02851895445316
DiffCSP-gen,formula_BH6Pb2O9F2_relaxed.cif,0.9992207,-0.5576421202949358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BH6Pb2O9F2_relaxed.cif,-1.5389497,BH6Pb2O9F2,1.55,1.0712142642814275
DiffCSP-gen,formula_Ag4GeP_relaxed.cif,0.00058277696,-8.927026126801615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag4GeP_relaxed.cif,0.027041018,Ag4GeP,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_As2Se5O13_relaxed.cif,1.0008812,-0.8339095621141812,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_As2Se5O13_relaxed.cif,-1.2495662,As2Se5O13,1.9,0.9949874371066201
DiffCSP-gen,formula_BaLi2CuF2_relaxed.cif,5.6542456e-05,-0.7003444991557062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaLi2CuF2_relaxed.cif,-2.1483958,BaLi2CuF2,2.6666666666666665,2.3570226039551585
DiffCSP-gen,formula_Al5Cu_relaxed.cif,0.0009878129,-1.92294055452984e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5Cu_relaxed.cif,-0.063190624,Al5Cu,11.88888888888889,0.4581228472908512
DiffCSP-gen,formula_Ba3NdSn2BiO12_relaxed.cif,-0.00054029,-0.0662497380925117,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba3NdSn2BiO12_relaxed.cif,-2.4181755,Ba3NdSn2BiO12,2.9473684210526314,2.139200150831745
DiffCSP-gen,formula_Be2NiRu_relaxed.cif,-0.0024250895,-1.147387303231858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Be2NiRu_relaxed.cif,-0.39199257,Be2NiRu,8.0,0.0
DiffCSP-gen,formula_BaCl2_relaxed.cif,1.0011384,-1.8598445868240583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCl2_relaxed.cif,-2.8862417,BaCl2,5.333333333333333,2.0548046676563256
DiffCSP-gen,formula_BaC3F11_relaxed.cif,1.001319,-2.79059825556022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaC3F11_relaxed.cif,-2.195218,BaC3F11,1.6666666666666667,1.0749676997731399
DiffCSP-gen,formula_BaNdCuPdO4_relaxed.cif,-0.00037231296,-0.1129964481694719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNdCuPdO4_relaxed.cif,-2.238569,BaNdCuPdO4,3.25,1.7853571071357126
DiffCSP-gen,formula_AgHg3_relaxed.cif,-0.0006453693,-4.2876540576818405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AgHg3_relaxed.cif,0.052686214,AgHg3,8.0,1.4142135623730951
DiffCSP-gen,formula_Al13Co4Ni_relaxed.cif,-0.000110536814,-1.5226282380096397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al13Co4Ni_relaxed.cif,-0.3759849,Al13Co4Ni,9.38888888888889,1.253390463630942
DiffCSP-gen,formula_Ba4In5Se11_relaxed.cif,1.0003064,-0.0736679932395174,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4In5Se11_relaxed.cif,-1.3113351,Ba4In5Se11,3.2,1.7776388834631178
DiffCSP-gen,formula_Al3(N2O)2_relaxed.cif,0.99705386,-1.4276434668551217,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al3(N2O)2_relaxed.cif,-1.3842431,Al3(N2O)2,2.3333333333333335,1.563471919941143
DiffCSP-gen,formula_AcY3_relaxed.cif,-0.00058585405,-4.8448737589892894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcY3_relaxed.cif,0.01012902,AcY3,12.0,0.0
DiffCSP-gen,formula_BaEuCrCuO6_relaxed.cif,-0.002595935,-3.233495858024988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaEuCrCuO6_relaxed.cif,-2.295013,BaEuCrCuO6,3.1,2.118962010041709
DiffCSP-gen,formula_Al5AgSnS11_relaxed.cif,1.0013509,-0.1309443066308485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al5AgSnS11_relaxed.cif,-1.181714,Al5AgSnS11,2.9444444444444446,1.1290223018278651
DiffCSP-gen,formula_AlPt_relaxed.cif,-3.2439828e-05,-0.8064826897586065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlPt_relaxed.cif,-1.0132731,AlPt,12.0,0.0
DiffCSP-gen,formula_AcTl_relaxed.cif,-0.0006485842,2.7550920617736977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AcTl_relaxed.cif,-0.3622061,AcTl,8.0,0.0
DiffCSP-gen,formula_BaNaAl2O6_relaxed.cif,-0.00082241744,-2.5549060317190345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNaAl2O6_relaxed.cif,-2.5417747,BaNaAl2O6,4.8,3.919183588453085
DiffCSP-gen,formula_AlSiPt_relaxed.cif,0.00040718168,-4.808221635253038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlSiPt_relaxed.cif,-0.6514552,AlSiPt,6.666666666666667,1.247219128924647
DiffCSP-gen,formula_Ag3Rh_relaxed.cif,-0.0005038716,-3.9681541818736416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ag3Rh_relaxed.cif,0.11364454,Ag3Rh,12.0,0.0
DiffCSP-gen,formula_AlCo12Ge_relaxed.cif,-0.00033917278,-3.0103239088017955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCo12Ge_relaxed.cif,-0.060756773,AlCo12Ge,12.0,0.0
DiffCSP-gen,formula_Ba(HO)4_relaxed.cif,0.9986663,-2.0743099267120777,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(HO)4_relaxed.cif,-1.6227925,Ba(HO)4,1.8888888888888888,2.1829869671542776
DiffCSP-gen,formula_Ac3Er_relaxed.cif,-0.0007302761,-3.861682881997144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ac3Er_relaxed.cif,0.020495236,Ac3Er,12.0,0.0
DiffCSP-gen,formula_AsH6Se2O11_relaxed.cif,0.9986341,-1.146833222105583,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AsH6Se2O11_relaxed.cif,-1.2422498,AsH6Se2O11,1.45,0.7399324293474372
DiffCSP-gen,formula_BaSe2Br9_relaxed.cif,0.9971733,-0.0918174582700173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSe2Br9_relaxed.cif,-1.0265437,BaSe2Br9,2.0833333333333335,1.7057907908715602
DiffCSP-gen,formula_Ba2GeWO6_relaxed.cif,0.0036378428,-1.8245582153023328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2GeWO6_relaxed.cif,-2.5524898,Ba2GeWO6,4.4,4.127953488110059
DiffCSP-gen,formula_Ba2Na(BiI4)2_relaxed.cif,1.0007876,-0.238284850760255,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2Na(BiI4)2_relaxed.cif,-1.2685212,Ba2Na(BiI4)2,2.4615384615384617,0.8426500884694864
DiffCSP-gen,formula_BaTiAl2CuO6_relaxed.cif,0.9995729,-0.6432515262215142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaTiAl2CuO6_relaxed.cif,-2.7654593,BaTiAl2CuO6,2.909090909090909,1.378704626191191
DiffCSP-gen,formula_BH2C4N2O11_relaxed.cif,0.99867845,-2.3314260015028103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BH2C4N2O11_relaxed.cif,-1.253386,BH2C4N2O11,1.4,0.5830951894845301
DiffCSP-gen,formula_BaSnBr4_relaxed.cif,0.9992964,-1.5959510811727726,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSnBr4_relaxed.cif,-1.9343456,BaSnBr4,4.0,1.4142135623730951
DiffCSP-gen,formula_Ba(Cu3S4)2_relaxed.cif,-0.00031625107,-0.0223419643682277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba(Cu3S4)2_relaxed.cif,-0.71905684,Ba(Cu3S4)2,3.6,1.254325848148452
DiffCSP-gen,formula_AlCd2FeCu3PbO10_relaxed.cif,0.0012892075,-0.0296905710714634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCd2FeCu3PbO10_relaxed.cif,-1.5488195,AlCd2FeCu3PbO10,3.2777777777777777,1.3252067157640626
DiffCSP-gen,formula_Ba2TiCoO6_relaxed.cif,0.99743176,-5.08549549275492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2TiCoO6_relaxed.cif,-2.7317328,Ba2TiCoO6,3.8,3.762977544445356
DiffCSP-gen,formula_BS3_relaxed.cif,0.9967302,-0.1652255359108238,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BS3_relaxed.cif,-0.5623094,BS3,1.8333333333333333,0.7993052538854534
DiffCSP-gen,formula_Ba4TlIn10Sn_relaxed.cif,-0.00018137693,-0.0220658135353462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4TlIn10Sn_relaxed.cif,-0.38644624,Ba4TlIn10Sn,5.5,3.570714214271425
DiffCSP-gen,formula_BaSrZrScO6_relaxed.cif,1.0015081,-0.4191533093761145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaSrZrScO6_relaxed.cif,-3.5713122,BaSrZrScO6,3.7,2.1
DiffCSP-gen,formula_Al4Bi2Pd_relaxed.cif,0.0012778118,-5.0080306879128734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4Bi2Pd_relaxed.cif,-0.38912523,Al4Bi2Pd,3.4285714285714284,2.060315014550851
DiffCSP-gen,formula_BaNa2Sr2TbNb2O10_relaxed.cif,1.0003418,-2.490709630451766,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaNa2Sr2TbNb2O10_relaxed.cif,-3.1508381,BaNa2Sr2TbNb2O10,2.7222222222222223,2.022252747022366
DiffCSP-gen,formula_BaMg3Sc3(FeO5)2_relaxed.cif,0.99886465,-0.8284571627643571,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaMg3Sc3(FeO5)2_relaxed.cif,-3.0204177,BaMg3Sc3(FeO5)2,4.368421052631579,1.086303549502647
DiffCSP-gen,formula_BaCu7S8_relaxed.cif,0.0010340661,-0.187670738842487,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_BaCu7S8_relaxed.cif,-0.70146346,BaCu7S8,4.1875,0.6343057228182637
DiffCSP-gen,formula_AlAg_relaxed.cif,0.0010902695,-0.8319853092697448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlAg_relaxed.cif,-0.043249726,AlAg,12.0,0.0
DiffCSP-gen,formula_Ba2CaOsO6_relaxed.cif,-0.00088487193,-1.227437895972944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba2CaOsO6_relaxed.cif,-2.6660414,Ba2CaOsO6,4.2,4.354308211415448
DiffCSP-gen,formula_AlRh_relaxed.cif,-0.00063617155,8.686422943502679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlRh_relaxed.cif,-1.0916656,AlRh,8.0,0.0
DiffCSP-gen,formula_AlV2Fe_relaxed.cif,-0.00096814334,-1.458137177607515e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlV2Fe_relaxed.cif,-0.1935353,AlV2Fe,8.0,0.0
DiffCSP-gen,formula_Al7Pt10_relaxed.cif,-0.00045305863,-1.0444205386302477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al7Pt10_relaxed.cif,-0.93249166,Al7Pt10,6.117647058823529,1.409311594201287
DiffCSP-gen,formula_AlNi3_relaxed.cif,0.00022427365,-1.263022107955471e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlNi3_relaxed.cif,-0.38849992,AlNi3,12.0,0.0
DiffCSP-gen,formula_Ba4SrGa2MoSe5_relaxed.cif,0.99909556,-0.0161069617846083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4SrGa2MoSe5_relaxed.cif,-1.5712097,Ba4SrGa2MoSe5,4.0,1.6641005886756874
DiffCSP-gen,formula_AlCuNi6_relaxed.cif,0.0011443682,-8.585715311261185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_AlCuNi6_relaxed.cif,-0.20008987,AlCuNi6,12.0,0.0
DiffCSP-gen,formula_Ba4Ga7S9_relaxed.cif,1.0008985,-0.0144010155655266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Ba4Ga7S9_relaxed.cif,-1.4906929,Ba4Ga7S9,3.2,1.5999999999999999
DiffCSP-gen,formula_Al4SiH2O11_relaxed.cif,0.9986676,-0.655323518535065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part0/formula_Al4SiH2O11_relaxed.cif,-2.3928256,Al4SiH2O11,2.2777777777777777,1.145307118227128
DiffCSP-gen,formula_DyInRh2_relaxed.cif,-0.0013364479,2.1227393262596104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyInRh2_relaxed.cif,-0.7530582,DyInRh2,8.0,0.0
DiffCSP-gen,formula_CsMnCl4_relaxed.cif,1.0001045,-0.150747696993769,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsMnCl4_relaxed.cif,-1.792136,CsMnCl4,3.5,3.640054944640259
DiffCSP-gen,formula_CsLaSe2_relaxed.cif,0.9976994,-6.400814314796243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsLaSe2_relaxed.cif,-1.9528935,CsLaSe2,4.5,1.5
DiffCSP-gen,formula_Cu4(SnS2)3_relaxed.cif,0.0016621761,-1.205176548348351e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4(SnS2)3_relaxed.cif,-0.47270718,Cu4(SnS2)3,3.8461538461538463,1.3499945211372495
DiffCSP-gen,formula_CsSi2H6O11_relaxed.cif,0.99936724,-0.8737397983046309,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsSi2H6O11_relaxed.cif,-1.7653323,CsSi2H6O11,1.6,1.2
DiffCSP-gen,formula_Eu2TlZnFe4O11_relaxed.cif,-0.0010512024,-0.6597817199962548,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2TlZnFe4O11_relaxed.cif,-2.0389776,Eu2TlZnFe4O11,2.8947368421052633,1.2093816097974797
DiffCSP-gen,formula_Er2CdGe_relaxed.cif,-0.000959944,-0.8942764268316995,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2CdGe_relaxed.cif,-0.5197134,Er2CdGe,8.0,0.0
DiffCSP-gen,formula_DyCo2Si2B_relaxed.cif,0.0002034381,-1.713817175396762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyCo2Si2B_relaxed.cif,-0.69624305,DyCo2Si2B,3.3333333333333335,1.3743685418725535
DiffCSP-gen,formula_Eu2Zn3As_relaxed.cif,-0.0008251965,-0.97528226154237,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2Zn3As_relaxed.cif,-0.6263635,Eu2Zn3As,6.0,4.242640687119285
DiffCSP-gen,formula_Cs2TbTlF6_relaxed.cif,0.98476136,-0.8055172064998105,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TbTlF6_relaxed.cif,-3.4400964,Cs2TbTlF6,3.0,2.449489742783178
DiffCSP-gen,formula_CsMnI3_relaxed.cif,1.0010054,-0.0144966569980917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsMnI3_relaxed.cif,-1.0619974,CsMnI3,3.7,3.163858403911275
DiffCSP-gen,formula_CsIO2_relaxed.cif,0.99966586,-0.1940885199535917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsIO2_relaxed.cif,-1.4601654,CsIO2,2.25,1.6393596310755
DiffCSP-gen,formula_Cs2KSbCl6_relaxed.cif,1.000325,-0.2456642596337585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KSbCl6_relaxed.cif,-1.9642913,Cs2KSbCl6,2.8,2.227105745132009
DiffCSP-gen,formula_EuBrO_relaxed.cif,-0.0048385784,-1.076231597292402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuBrO_relaxed.cif,-2.6381772,EuBrO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_DyEr(InAu)3_relaxed.cif,0.0004269369,-0.4454741751621339,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyEr(InAu)3_relaxed.cif,-0.5574353,DyEr(InAu)3,6.0,1.5811388300841898
DiffCSP-gen,formula_Cu3AsCl8_relaxed.cif,1.0016118,-0.0749750857046557,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3AsCl8_relaxed.cif,-0.95259917,Cu3AsCl8,2.4166666666666665,0.9537935951882998
DiffCSP-gen,formula_Cu4AsO2F9_relaxed.cif,0.00010107458,-0.1231861716729718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4AsO2F9_relaxed.cif,-1.7996254,Cu4AsO2F9,2.1875,1.0135796712641785
DiffCSP-gen,formula_Er2SiAg3_relaxed.cif,0.00026165321,-0.0076619540853345,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2SiAg3_relaxed.cif,-0.43160817,Er2SiAg3,5.666666666666667,3.0912061651652345
DiffCSP-gen,formula_ErAl3Ni2_relaxed.cif,-0.000989452,-1.842157555052686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAl3Ni2_relaxed.cif,-0.6400205,ErAl3Ni2,9.0,4.123105625617661
DiffCSP-gen,formula_Cs2ZnAuSe4_relaxed.cif,1.0021613,-0.0077618994431166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2ZnAuSe4_relaxed.cif,-0.7806357,Cs2ZnAuSe4,5.0,4.123105625617661
DiffCSP-gen,formula_CuRh7_relaxed.cif,-0.00205452,-8.346828860113207e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuRh7_relaxed.cif,-0.0015682876,CuRh7,12.0,0.0
DiffCSP-gen,formula_Eu2MgBi2_relaxed.cif,0.00023195148,-8.511689212231628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2MgBi2_relaxed.cif,-0.75174105,Eu2MgBi2,6.4,1.4966629547095764
DiffCSP-gen,formula_Er4VCrS7_relaxed.cif,-0.0006329231,-0.0454929627951822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er4VCrS7_relaxed.cif,-1.9261831,Er4VCrS7,4.461538461538462,1.8652854850741754
DiffCSP-gen,formula_CsAuCl3_relaxed.cif,1.0002639,-0.021827062928763,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsAuCl3_relaxed.cif,-1.3924776,CsAuCl3,3.6,4.294182110716777
DiffCSP-gen,formula_ErAl2Ge3_relaxed.cif,-0.00048446283,-0.2633739672004416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAl2Ge3_relaxed.cif,-0.33627382,ErAl2Ge3,5.166666666666667,1.2133516482134197
DiffCSP-gen,formula_CuNiGeAs5Ru_relaxed.cif,-0.00020493567,-0.0285784103867055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuNiGeAs5Ru_relaxed.cif,-0.15284391,CuNiGeAs5Ru,4.444444444444445,1.2570787221094177
DiffCSP-gen,formula_EuGaAgPb_relaxed.cif,-0.00025685877,-0.8405693295637813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGaAgPb_relaxed.cif,-0.33236212,EuGaAgPb,8.0,0.0
DiffCSP-gen,formula_Cu3O2F5_relaxed.cif,-0.0017990768,-0.0488508473696102,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3O2F5_relaxed.cif,-1.4014779,Cu3O2F5,3.0,1.4142135623730951
DiffCSP-gen,formula_Cs3MgAs10Au_relaxed.cif,0.99918854,-0.0213691412606836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3MgAs10Au_relaxed.cif,-0.33129355,Cs3MgAs10Au,3.533333333333333,1.14697670227235
DiffCSP-gen,formula_Cs5BH2(NO5)2_relaxed.cif,0.9988545,-0.1468142871115636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs5BH2(NO5)2_relaxed.cif,-1.5287881,Cs5BH2(NO5)2,2.35,2.0802644062714726
DiffCSP-gen,formula_DySiNi_relaxed.cif,-0.0006806627,-1.2451807117457092e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySiNi_relaxed.cif,-0.8119955,DySiNi,6.0,2.8284271247461903
DiffCSP-gen,formula_ErLu2Ag_relaxed.cif,-0.00025672838,-0.9824645987626792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErLu2Ag_relaxed.cif,-0.112960875,ErLu2Ag,8.0,0.0
DiffCSP-gen,formula_Dy6ZrNiSe9S_relaxed.cif,0.13615279,-0.0327674366129732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy6ZrNiSe9S_relaxed.cif,-1.9846262,Dy6ZrNiSe9S,3.8333333333333335,1.6749792701868151
DiffCSP-gen,formula_Cs3ZnCr4O10_relaxed.cif,0.9995272,-2.0332744521519843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3ZnCr4O10_relaxed.cif,-1.9689013,Cs3ZnCr4O10,2.611111111111111,1.7682033847599499
DiffCSP-gen,formula_Cs2LiFe2B2(HO5)2_relaxed.cif,0.99810493,-0.3083574485429044,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2LiFe2B2(HO5)2_relaxed.cif,-1.985303,Cs2LiFe2B2(HO5)2,2.3684210526315788,1.5963948303266422
DiffCSP-gen,formula_CsLiSb_relaxed.cif,-0.0013721846,-0.3057177521016819,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsLiSb_relaxed.cif,-0.561633,CsLiSb,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_DyGeO4_relaxed.cif,0.99850607,-2.226554359970937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyGeO4_relaxed.cif,-2.8006673,DyGeO4,2.6666666666666665,2.6246692913372702
DiffCSP-gen,formula_Cs2ScAgBr6_relaxed.cif,0.99810326,-9.994278986660917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2ScAgBr6_relaxed.cif,-1.827573,Cs2ScAgBr6,4.8,3.919183588453085
DiffCSP-gen,formula_ErTm3(CuSn)2_relaxed.cif,0.0005858578,-0.411949383538143,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTm3(CuSn)2_relaxed.cif,-0.5295623,ErTm3(CuSn)2,4.375,1.996089927833914
DiffCSP-gen,formula_Eu(GePd)2_relaxed.cif,0.0007772893,-5.050836488356784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(GePd)2_relaxed.cif,-0.7382555,Eu(GePd)2,6.8,4.621688003316537
DiffCSP-gen,formula_CuPd7_relaxed.cif,6.6913664e-05,-6.746690765096087e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuPd7_relaxed.cif,-0.05581242,CuPd7,12.0,0.0
DiffCSP-gen,formula_EuAg_relaxed.cif,-0.0013091043,-6.783289783898508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuAg_relaxed.cif,-0.28368893,EuAg,8.0,0.0
DiffCSP-gen,formula_CsVBr3_relaxed.cif,0.9957887,-1.0346300782898473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsVBr3_relaxed.cif,-1.5421416,CsVBr3,4.8,3.919183588453085
DiffCSP-gen,formula_Dy3Cu7P5_relaxed.cif,-0.0008117929,-0.0843698937563771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy3Cu7P5_relaxed.cif,-0.67904127,Dy3Cu7P5,5.2,2.4549270186029295
DiffCSP-gen,formula_DyBrO_relaxed.cif,0.99804616,-0.490426311600627,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyBrO_relaxed.cif,-3.2790675,DyBrO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Er2AgAu_relaxed.cif,-0.00030490756,-0.2821913166388383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2AgAu_relaxed.cif,-0.6263758,Er2AgAu,8.0,0.0
DiffCSP-gen,formula_Er(MnGe)2_relaxed.cif,-0.0013021678,-1.1743706821693185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er(MnGe)2_relaxed.cif,-0.45973614,Er(MnGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_Cs4Mg2TiZnO8_relaxed.cif,0.9990159,-0.5400599266941718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs4Mg2TiZnO8_relaxed.cif,-2.1571486,Cs4Mg2TiZnO8,2.8125,1.2854352375751958
DiffCSP-gen,formula_Cs3B2F9_relaxed.cif,1.0010726,-0.7273655626140142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3B2F9_relaxed.cif,-3.2408829,Cs3B2F9,2.2142857142857144,2.1771072363040247
DiffCSP-gen,formula_Cs2RbAlI6_relaxed.cif,1.001431,-0.6629578649916216,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2RbAlI6_relaxed.cif,-1.311849,Cs2RbAlI6,3.0,2.449489742783178
DiffCSP-gen,formula_Cs3P13_relaxed.cif,1.0001119,-0.7404884228912388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3P13_relaxed.cif,-0.2563731,Cs3P13,2.6875,0.6817945071647321
DiffCSP-gen,formula_Cu4AgGe_relaxed.cif,0.00061812997,-8.872247019961397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4AgGe_relaxed.cif,0.12133378,Cu4AgGe,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Er3Sn8PtRh2_relaxed.cif,0.0012965612,-0.5170145040836147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3Sn8PtRh2_relaxed.cif,-0.6758312,Er3Sn8PtRh2,4.214285714285714,2.006367415026877
DiffCSP-gen,formula_DySc_relaxed.cif,-0.0013593137,-0.4998245074881262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySc_relaxed.cif,0.008450091,DySc,12.0,0.0
DiffCSP-gen,formula_DyRuSe_relaxed.cif,-0.00091980025,-7.91296052194131e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyRuSe_relaxed.cif,-0.9899185,DyRuSe,4.333333333333333,3.299831645537222
DiffCSP-gen,formula_ErHf2Sn12RuRhAu_relaxed.cif,0.00085083395,-0.0425052891116292,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErHf2Sn12RuRhAu_relaxed.cif,-0.34853578,ErHf2Sn12RuRhAu,5.555555555555555,2.521512381757826
DiffCSP-gen,formula_CsTiCrFeCu3S7_relaxed.cif,0.0024089515,-0.5310180008287418,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsTiCrFeCu3S7_relaxed.cif,-0.9978061,CsTiCrFeCu3S7,4.357142857142857,0.8112726208286104
DiffCSP-gen,formula_ErTmIn2_relaxed.cif,-0.0003049001,-6.8701933540119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTmIn2_relaxed.cif,-0.43301693,ErTmIn2,12.0,0.0
DiffCSP-gen,formula_DyMgCu_relaxed.cif,-0.0009241551,-8.805721236778511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyMgCu_relaxed.cif,-0.21931373,DyMgCu,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Eu5In2O11_relaxed.cif,-0.0034752563,-0.0462807635582476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu5In2O11_relaxed.cif,-2.7092447,Eu5In2O11,4.166666666666667,1.536590742882148
DiffCSP-gen,formula_Eu3MgIn2_relaxed.cif,-0.00045840442,-0.0058870497707599,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3MgIn2_relaxed.cif,-0.33749217,Eu3MgIn2,8.666666666666666,1.8856180831641267
DiffCSP-gen,formula_Cs2KInSeCl6_relaxed.cif,0.9996344,-0.0485266481888037,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KInSeCl6_relaxed.cif,-1.8233296,Cs2KInSeCl6,2.8181818181818183,2.1242402628268953
DiffCSP-gen,formula_Cu3NiS6_relaxed.cif,0.00039353967,-0.5417341615860669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3NiS6_relaxed.cif,-0.49855754,Cu3NiS6,3.4,1.019803902718557
DiffCSP-gen,formula_ErThS2_relaxed.cif,-0.0019595176,-9.925798642499976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErThS2_relaxed.cif,-2.1411443,ErThS2,6.0,0.0
DiffCSP-gen,formula_Cs3CdTe2_relaxed.cif,1.0004393,-0.6411127805360974,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3CdTe2_relaxed.cif,-1.0397893,Cs3CdTe2,4.0,2.70801280154532
DiffCSP-gen,formula_Dy(CoSi)2_relaxed.cif,0.00062742084,-2.384084034851869e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(CoSi)2_relaxed.cif,-0.79027736,Dy(CoSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_Cs2S5_relaxed.cif,1.0004189,-0.0368210214629513,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2S5_relaxed.cif,-0.93723094,Cs2S5,3.5,3.375330671631617
DiffCSP-gen,formula_Cu2SbP3HO13_relaxed.cif,0.0027155057,-0.2249075058106486,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2SbP3HO13_relaxed.cif,-1.9304401,Cu2SbP3HO13,2.0,1.1832159566199232
DiffCSP-gen,formula_Er2ZrGe3_relaxed.cif,-0.00030691177,-2.7535638541757333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2ZrGe3_relaxed.cif,-0.81383944,Er2ZrGe3,6.666666666666667,1.3743685418725535
DiffCSP-gen,formula_Cu2P3N7O_relaxed.cif,0.00397465,-0.1366500014197525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2P3N7O_relaxed.cif,-0.22932094,Cu2P3N7O,2.5384615384615383,1.3931361750980642
DiffCSP-gen,formula_EuSi2_relaxed.cif,0.00034679472,-1.0494311370883584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuSi2_relaxed.cif,-0.4711792,EuSi2,6.0,4.242640687119285
DiffCSP-gen,formula_DyTmAgHg_relaxed.cif,-0.000117994845,-3.3399090216718994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyTmAgHg_relaxed.cif,-0.4076615,DyTmAgHg,8.0,0.0
DiffCSP-gen,formula_Eu(AlGa)2_relaxed.cif,-0.0005400777,-1.1524708792231885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(AlGa)2_relaxed.cif,-0.41475737,Eu(AlGa)2,6.8,4.621688003316537
DiffCSP-gen,formula_Er13Al7_relaxed.cif,-0.0005037077,-0.007501174830707,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er13Al7_relaxed.cif,-0.27592224,Er13Al7,6.65,1.6815171720800235
DiffCSP-gen,formula_Eu(AlAs)2_relaxed.cif,0.0004949309,-1.842652965742937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(AlAs)2_relaxed.cif,-0.7582184,Eu(AlAs)2,5.6,3.2000000000000006
DiffCSP-gen,formula_Dy(CoGe)2_relaxed.cif,-0.00036932528,-7.634085096698997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(CoGe)2_relaxed.cif,-0.6236333,Dy(CoGe)2,6.4,4.800000000000001
DiffCSP-gen,formula_Fe3AuN_relaxed.cif,-0.0007988736,-1.0027215380186184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3AuN_relaxed.cif,-0.119389415,Fe3AuN,4.8,3.919183588453085
DiffCSP-gen,formula_Cu2Pd2O7_relaxed.cif,-0.00025930256,-0.0490178688256482,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Pd2O7_relaxed.cif,-0.778756,Cu2Pd2O7,2.909090909090909,1.443137078762504
DiffCSP-gen,formula_EuSbS3_relaxed.cif,-0.00019380823,-0.6979578252471316,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuSbS3_relaxed.cif,-1.3754243,EuSbS3,3.6,1.9595917942265426
DiffCSP-gen,formula_Cs2SnH8CO8_relaxed.cif,0.99976385,-1.076565393950628,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2SnH8CO8_relaxed.cif,-1.581114,Cs2SnH8CO8,1.65,1.4585952145814822
DiffCSP-gen,formula_Eu7Cd_relaxed.cif,-0.0025088824,-0.1871425150945422,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu7Cd_relaxed.cif,-0.09502885,Eu7Cd,10.0,2.0
DiffCSP-gen,formula_EuCuNiAs2_relaxed.cif,0.0003037341,-0.6658430080486595,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuCuNiAs2_relaxed.cif,-0.65907025,EuCuNiAs2,6.4,4.800000000000001
DiffCSP-gen,formula_Cs3InBr6_relaxed.cif,0.9993086,-0.2450337940826985,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3InBr6_relaxed.cif,-1.7740946,Cs3InBr6,2.8,2.227105745132009
DiffCSP-gen,formula_DyRh_relaxed.cif,-0.0013904572,-8.85888822915345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyRh_relaxed.cif,-0.90128446,DyRh,8.0,0.0
DiffCSP-gen,formula_Cs3Fe2S5_relaxed.cif,-0.0002673939,-0.1182128658607107,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Fe2S5_relaxed.cif,-1.0469602,Cs3Fe2S5,3.4,1.9595917942265424
DiffCSP-gen,formula_ErCo2_relaxed.cif,-0.0028809905,2.0309084951412272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCo2_relaxed.cif,-0.22536717,ErCo2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Eu3Bi(RuS3)2_relaxed.cif,0.0023981258,-0.0363601324283673,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3Bi(RuS3)2_relaxed.cif,-1.5536078,Eu3Bi(RuS3)2,3.3333333333333335,1.9720265943665387
DiffCSP-gen,formula_Eu2YInCo3Sn11Rh_relaxed.cif,0.0004857257,-0.0252489272474001,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2YInCo3Sn11Rh_relaxed.cif,-0.3924656,Eu2YInCo3Sn11Rh,3.6315789473684212,1.8413532299511475
DiffCSP-gen,formula_Dy(AlAs)2_relaxed.cif,0.996969,-1.6348478794541794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(AlAs)2_relaxed.cif,-0.73587584,Dy(AlAs)2,4.0,2.0
DiffCSP-gen,formula_Cs3Te7Pd4_relaxed.cif,0.99893415,-0.0116458346041726,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Te7Pd4_relaxed.cif,-0.7265749,Cs3Te7Pd4,3.7857142857142856,1.5202711895566259
DiffCSP-gen,formula_Eu2ZnGa_relaxed.cif,-0.00092913955,-6.075488909215484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2ZnGa_relaxed.cif,-0.38092726,Eu2ZnGa,8.0,0.0
DiffCSP-gen,formula_CuSb2O5_relaxed.cif,0.003202036,-0.5501004431017259,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuSb2O5_relaxed.cif,-1.5140295,CuSb2O5,3.0,1.0
DiffCSP-gen,formula_EuScS3_relaxed.cif,1.0043771,-5.8522972325824265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuScS3_relaxed.cif,-2.14247,EuScS3,3.6,1.9595917942265426
DiffCSP-gen,formula_FeHg3BClO4_relaxed.cif,1.0002835,-0.0958528441388097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeHg3BClO4_relaxed.cif,-1.4710565,FeHg3BClO4,1.45,0.8645808232895291
DiffCSP-gen,formula_CsH10SN3Cl_relaxed.cif,0.99990296,-0.0402749763059733,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH10SN3Cl_relaxed.cif,-0.74358606,CsH10SN3Cl,2.5,4.077376607575022
DiffCSP-gen,formula_Dy(FeO2)4_relaxed.cif,0.9984813,-0.2455396753257211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(FeO2)4_relaxed.cif,-2.0751386,Dy(FeO2)4,3.3076923076923075,1.1357556200179542
DiffCSP-gen,formula_ErFe2_relaxed.cif,-0.00023227558,-1.0399561767212033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErFe2_relaxed.cif,-0.1144623,ErFe2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Fe2CoSi_relaxed.cif,-0.0016554296,-1.509341854374027e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe2CoSi_relaxed.cif,-0.29808813,Fe2CoSi,4.5,4.330127018922194
DiffCSP-gen,formula_DyZrGeSb3_relaxed.cif,-0.0011998639,-1.3483853134616428,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyZrGeSb3_relaxed.cif,-0.7006866,DyZrGeSb3,5.333333333333333,2.7487370837451075
DiffCSP-gen,formula_ErTmB_relaxed.cif,-0.0007916689,-1.5237623377041616,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTmB_relaxed.cif,0.1639443,ErTmB,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_DyYZn_relaxed.cif,-0.0017326772,-0.4628006257434882,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyYZn_relaxed.cif,-0.23720333,DyYZn,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Dy6Si3Pd7_relaxed.cif,-4.754588e-05,-8.833167334555007e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy6Si3Pd7_relaxed.cif,-0.98449826,Dy6Si3Pd7,5.4375,3.278123510485839
DiffCSP-gen,formula_DyFeAsO_relaxed.cif,-0.00027921423,-0.4725235294472926,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyFeAsO_relaxed.cif,-1.8308799,DyFeAsO,5.0,1.7320508075688772
DiffCSP-gen,formula_Er3CoTe_relaxed.cif,-0.0010975227,-0.0214366380176366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3CoTe_relaxed.cif,-0.6656928,Er3CoTe,4.5,2.3769728648009427
DiffCSP-gen,formula_EuCdPt_relaxed.cif,-0.002140481,-5.5718338064379975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuCdPt_relaxed.cif,-0.7404845,EuCdPt,6.333333333333333,2.0548046676563256
DiffCSP-gen,formula_Cs2InNiF6_relaxed.cif,0.00065891445,-7.616814156245531,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2InNiF6_relaxed.cif,-2.7390008,Cs2InNiF6,4.2,4.354308211415448
DiffCSP-gen,formula_EuSb2Br_relaxed.cif,0.9962795,-0.6324134733038052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuSb2Br_relaxed.cif,-1.2948247,EuSb2Br,3.0,0.0
DiffCSP-gen,formula_Fe4O4F_relaxed.cif,0.999475,-0.9389459865545388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe4O4F_relaxed.cif,-1.7792438,Fe4O4F,3.888888888888889,0.9362388636862621
DiffCSP-gen,formula_CuAg2OF7_relaxed.cif,-0.0010026731,-0.1326524751027079,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAg2OF7_relaxed.cif,-1.3451469,CuAg2OF7,2.1818181818181817,1.192261549873091
DiffCSP-gen,formula_CsPPt_relaxed.cif,0.0024072006,-7.02077808591549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsPPt_relaxed.cif,-0.56708384,CsPPt,2.6666666666666665,0.4714045207910317
DiffCSP-gen,formula_FeCuS2_relaxed.cif,0.0020000339,-0.0520560493376712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCuS2_relaxed.cif,-0.66767955,FeCuS2,4.0,0.0
DiffCSP-gen,formula_Cs3YF6_relaxed.cif,0.99968576,-0.6797634608409677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3YF6_relaxed.cif,-3.604354,Cs3YF6,2.8,2.227105745132009
DiffCSP-gen,formula_CsH6CO4_relaxed.cif,0.99949133,-4.272200476439958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH6CO4_relaxed.cif,-1.4205784,CsH6CO4,1.5833333333333333,1.3819269959814167
DiffCSP-gen,formula_CsAgI3_relaxed.cif,0.99908054,-4.3274787219637334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsAgI3_relaxed.cif,-0.8635565,CsAgI3,4.0,4.147288270665544
DiffCSP-gen,formula_ErSn3_relaxed.cif,-0.0003361553,-0.3377263109434062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSn3_relaxed.cif,-0.40273654,ErSn3,12.0,0.0
DiffCSP-gen,formula_Er4ScCu3(PO)2_relaxed.cif,0.003762219,-1.9688655619136648,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er4ScCu3(PO)2_relaxed.cif,-1.6674844,Er4ScCu3(PO)2,3.1666666666666665,1.9075871903765997
DiffCSP-gen,formula_DyCr2CoCu2(PbSe5)2_relaxed.cif,-0.0022153258,-0.110865820967225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyCr2CoCu2(PbSe5)2_relaxed.cif,-0.7724333,DyCr2CoCu2(PbSe5)2,3.2222222222222223,1.314684396244359
DiffCSP-gen,formula_Cs2RbPrBr6_relaxed.cif,0.99834454,-0.7693854756824667,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2RbPrBr6_relaxed.cif,-2.1741288,Cs2RbPrBr6,2.5,2.0124611797498106
DiffCSP-gen,formula_Cs2PrHgBr6_relaxed.cif,0.7581445,-0.8363705889577469,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2PrHgBr6_relaxed.cif,-1.8718178,Cs2PrHgBr6,3.6,1.9595917942265426
DiffCSP-gen,formula_Cu2SbAs_relaxed.cif,0.00088070333,-1.1469527870878277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2SbAs_relaxed.cif,0.08156946,Cu2SbAs,6.0,2.0
DiffCSP-gen,formula_ErPdPt2_relaxed.cif,-0.00073910505,-9.452223073414236e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErPdPt2_relaxed.cif,-1.0068202,ErPdPt2,12.0,0.0
DiffCSP-gen,formula_ErCo3B2_relaxed.cif,-0.0013466738,-1.1900050125762798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCo3B2_relaxed.cif,-0.5155276,ErCo3B2,7.333333333333333,5.734883511361751
DiffCSP-gen,formula_DyInCo4_relaxed.cif,-0.0008982867,-1.3237494227949524e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyInCo4_relaxed.cif,-0.15354858,DyInCo4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Eu4Al3Ga9FeAg_relaxed.cif,-0.00030596182,-5.47042329689718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu4Al3Ga9FeAg_relaxed.cif,-0.46845046,Eu4Al3Ga9FeAg,5.0,1.4529663145135578
DiffCSP-gen,formula_Cs3YBr6_relaxed.cif,0.9988451,-0.0791703684538534,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3YBr6_relaxed.cif,-2.137768,Cs3YBr6,1.9,1.5132745950421556
DiffCSP-gen,formula_Cu(AsS)6_relaxed.cif,1.0008647,-0.5164238415419262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu(AsS)6_relaxed.cif,-0.3183354,Cu(AsS)6,1.8461538461538463,0.5329387100211931
DiffCSP-gen,formula_Eu5CdIn3Bi4Au_relaxed.cif,-0.0008426495,-0.3681654111312682,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu5CdIn3Bi4Au_relaxed.cif,-0.6223064,Eu5CdIn3Bi4Au,5.928571428571429,2.282363615524351
DiffCSP-gen,formula_CuPt3_relaxed.cif,-0.0018200018,-7.128442722209268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuPt3_relaxed.cif,-0.13325852,CuPt3,12.0,0.0
DiffCSP-gen,formula_Eu4Mg5ZrCdGe_relaxed.cif,0.0014989488,-0.1251597813250132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu4Mg5ZrCdGe_relaxed.cif,-0.21862365,Eu4Mg5ZrCdGe,5.083333333333333,2.3614378858841256
DiffCSP-gen,formula_EuBH3(NO4)3_relaxed.cif,0.29374894,-0.8104623684284817,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuBH3(NO4)3_relaxed.cif,-1.4718969,EuBH3(NO4)3,1.4,0.66332495807108
DiffCSP-gen,formula_Cs3GaCl6_relaxed.cif,1.0011837,-0.3565147036945114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3GaCl6_relaxed.cif,-2.0117173,Cs3GaCl6,3.0,2.449489742783178
DiffCSP-gen,formula_ErMgAs2_relaxed.cif,-0.003015168,-0.2862909185542893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErMgAs2_relaxed.cif,-0.90427506,ErMgAs2,6.0,0.0
DiffCSP-gen,formula_Cu5O8_relaxed.cif,-0.00060148165,-0.0705373844158941,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu5O8_relaxed.cif,-0.7207165,Cu5O8,3.076923076923077,0.8284868934053083
DiffCSP-gen,formula_ErHgSbTe_relaxed.cif,-0.0006977767,-0.1228389470915018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErHgSbTe_relaxed.cif,-0.8519783,ErHgSbTe,3.75,1.299038105676658
DiffCSP-gen,formula_ErSiPd2C_relaxed.cif,0.00034287944,-1.2635604947558625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSiPd2C_relaxed.cif,-0.692065,ErSiPd2C,2.8,1.9390719429665317
DiffCSP-gen,formula_CsCeF3_relaxed.cif,0.996853,-0.4654848925932737,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsCeF3_relaxed.cif,-3.510726,CsCeF3,3.6,2.5768197453450252
DiffCSP-gen,formula_ErCuPb_relaxed.cif,-0.000696443,-0.0163982843696416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCuPb_relaxed.cif,-0.36591345,ErCuPb,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_Fe13Ge3As_relaxed.cif,-0.00084359944,-0.0405787211313945,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe13Ge3As_relaxed.cif,0.0073485523,Fe13Ge3As,6.764705882352941,2.2629863601966287
DiffCSP-gen,formula_Er3C4O13_relaxed.cif,1.0010718,-0.0981799526390634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3C4O13_relaxed.cif,-2.7091098,Er3C4O13,2.2,1.8601075237738274
DiffCSP-gen,formula_Cs2VCl5_relaxed.cif,-0.0054751784,-0.214984789324613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2VCl5_relaxed.cif,-2.0768998,Cs2VCl5,3.75,3.832427429188973
DiffCSP-gen,formula_ErAlCuPd_relaxed.cif,0.0006378144,-1.5104152287195385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAlCuPd_relaxed.cif,-0.63477224,ErAlCuPd,5.75,1.299038105676658
DiffCSP-gen,formula_Cu3O4_relaxed.cif,-0.0005580969,-0.5939777760100314,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3O4_relaxed.cif,-0.8745816,Cu3O4,3.4285714285714284,0.49487165930539356
DiffCSP-gen,formula_CsPdI3_relaxed.cif,0.99917877,-0.0407301332249514,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsPdI3_relaxed.cif,-0.7967217,CsPdI3,2.9,1.9209372712298547
DiffCSP-gen,formula_Fe5S5O_relaxed.cif,0.0014992543,-0.7163655049411197,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe5S5O_relaxed.cif,-0.6273061,Fe5S5O,3.0,1.5374122295716148
DiffCSP-gen,formula_Dy3TlCd2Pd3_relaxed.cif,-0.00026149675,-4.683753426786517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy3TlCd2Pd3_relaxed.cif,-0.688588,Dy3TlCd2Pd3,6.777777777777778,2.3934065809486684
DiffCSP-gen,formula_Cs2KLuCl6_relaxed.cif,0.9999167,-0.991375372060956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KLuCl6_relaxed.cif,-2.5554101,Cs2KLuCl6,4.2,4.354308211415448
DiffCSP-gen,formula_Cu3(NiO3)2_relaxed.cif,-0.00023496523,-0.1625746242928144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3(NiO3)2_relaxed.cif,-0.9337504,Cu3(NiO3)2,3.3636363636363638,1.0679400113155209
DiffCSP-gen,formula_Cs2LiSbBr6_relaxed.cif,0.998008,-0.1320616905752153,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2LiSbBr6_relaxed.cif,-1.6224521,Cs2LiSbBr6,4.8,3.919183588453085
DiffCSP-gen,formula_ErAlNi_relaxed.cif,-0.0010809079,-1.2116906997529462e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAlNi_relaxed.cif,-0.602533,ErAlNi,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_DyNiB2_relaxed.cif,-0.0011663213,-0.5148732083015976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyNiB2_relaxed.cif,-0.5502126,DyNiB2,4.75,3.112474899497183
DiffCSP-gen,formula_CsB(CO3)2_relaxed.cif,0.99837756,-0.8514871160193941,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsB(CO3)2_relaxed.cif,-1.6818743,CsB(CO3)2,1.6,0.9695359714832658
DiffCSP-gen,formula_FeH10C3IN_relaxed.cif,0.99889207,-0.0860474070935585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeH10C3IN_relaxed.cif,-0.30886558,FeH10C3IN,1.5,0.8660254037844386
DiffCSP-gen,formula_Dy3InH_relaxed.cif,-0.0005750619,-1.2262820263532304e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy3InH_relaxed.cif,-0.47424352,Dy3InH,4.8,3.919183588453085
DiffCSP-gen,formula_Cs2YAgCl6_relaxed.cif,1.0005935,-0.286721933942879,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2YAgCl6_relaxed.cif,-2.231311,Cs2YAgCl6,4.8,3.919183588453085
DiffCSP-gen,formula_Er3Pt11_relaxed.cif,-0.001185853,-6.564690182671987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3Pt11_relaxed.cif,-0.9061986,Er3Pt11,10.857142857142858,0.832993127835043
DiffCSP-gen,formula_ErLu4Mn3Si4_relaxed.cif,-0.00082346424,-0.1284649882400324,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErLu4Mn3Si4_relaxed.cif,-0.5169508,ErLu4Mn3Si4,4.333333333333333,2.4267032964268394
DiffCSP-gen,formula_Eu(Co2Si)2_relaxed.cif,-0.00016387552,-1.4273937920554254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(Co2Si)2_relaxed.cif,-0.40922058,Eu(Co2Si)2,7.142857142857143,0.989743318610787
DiffCSP-gen,formula_DyMgZnAg_relaxed.cif,-0.0006647855,-7.653363886807994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyMgZnAg_relaxed.cif,-0.29532206,DyMgZnAg,8.0,0.0
DiffCSP-gen,formula_Eu4Sc3Cl11_relaxed.cif,1.0000125,-0.0368182931588364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu4Sc3Cl11_relaxed.cif,-2.444957,Eu4Sc3Cl11,3.5,2.088327347690278
DiffCSP-gen,formula_CsSe13_relaxed.cif,0.9985732,-0.0793198738185252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsSe13_relaxed.cif,-0.54639035,CsSe13,2.357142857142857,1.3420210162897095
DiffCSP-gen,formula_EuZnAu_relaxed.cif,2.9705465e-05,-0.506892106364328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuZnAu_relaxed.cif,-0.6069912,EuZnAu,6.0,4.242640687119285
DiffCSP-gen,formula_EuTiO3_relaxed.cif,-0.0021278039,-1.820757025315804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuTiO3_relaxed.cif,-3.5446255,EuTiO3,3.6,1.9595917942265426
DiffCSP-gen,formula_DyHoIrPd_relaxed.cif,0.000115931034,-6.90143850155699e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyHoIrPd_relaxed.cif,-0.9303975,DyHoIrPd,8.0,0.0
DiffCSP-gen,formula_Cs2InSbBr6_relaxed.cif,0.9967239,-0.2497661618208764,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2InSbBr6_relaxed.cif,-1.2783438,Cs2InSbBr6,3.0,2.449489742783178
DiffCSP-gen,formula_Cs2LiAuCl6_relaxed.cif,1.0004615,-1.208700637077831e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2LiAuCl6_relaxed.cif,-1.7378039,Cs2LiAuCl6,3.6,4.294182110716777
DiffCSP-gen,formula_CuNiSnSe3_relaxed.cif,0.0023279227,-0.028250882553145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuNiSnSe3_relaxed.cif,-0.20589077,CuNiSnSe3,3.6666666666666665,1.0274023338281628
DiffCSP-gen,formula_DyNi2_relaxed.cif,-2.6825815e-05,-1.2794263702714246e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyNi2_relaxed.cif,-0.46864218,DyNi2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Cs2RbAsI6_relaxed.cif,1.000233,-0.1208783578935241,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2RbAsI6_relaxed.cif,-1.120035,Cs2RbAsI6,2.4,1.9595917942265424
DiffCSP-gen,formula_Cu11Sn2Mo_relaxed.cif,-0.00047395006,-8.344000304813853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu11Sn2Mo_relaxed.cif,0.04437916,Cu11Sn2Mo,11.071428571428571,0.9609731462195509
DiffCSP-gen,formula_ErSn_relaxed.cif,0.00020768493,-1.054933805056651,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSn_relaxed.cif,-0.6877974,ErSn,12.0,0.0
DiffCSP-gen,formula_Cu3Ni(AgO3)4_relaxed.cif,-0.0006509833,-1.4799347545677506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3Ni(AgO3)4_relaxed.cif,-0.53855956,Cu3Ni(AgO3)4,2.55,1.3592277219068187
DiffCSP-gen,formula_Er3In2Ga8Au_relaxed.cif,-0.0005429648,-0.0316661702599213,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3In2Ga8Au_relaxed.cif,-0.45385346,Er3In2Ga8Au,6.285714285714286,3.1719433301677884
DiffCSP-gen,formula_Cu4O5_relaxed.cif,-0.0013286248,-0.0344742281406616,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4O5_relaxed.cif,-0.90537393,Cu4O5,3.388888888888889,0.6781419786518723
DiffCSP-gen,formula_Cs2KBiBr6_relaxed.cif,0.99960256,-0.057477387748099,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KBiBr6_relaxed.cif,-1.7329358,Cs2KBiBr6,3.0,2.449489742783178
DiffCSP-gen,formula_CuF3_relaxed.cif,6.444752e-06,-0.2941972352277114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuF3_relaxed.cif,-1.6656055,CuF3,3.0,1.7320508075688772
DiffCSP-gen,formula_Cu2Hg3(SbO4)3_relaxed.cif,-0.0025195926,-0.0600988400014941,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Hg3(SbO4)3_relaxed.cif,-1.3379178,Cu2Hg3(SbO4)3,3.05,1.4309088021254184
DiffCSP-gen,formula_Cs2NaAgI6_relaxed.cif,-0.002317477,-0.4006262546979079,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2NaAgI6_relaxed.cif,-1.0712993,Cs2NaAgI6,4.2,4.190465367951393
DiffCSP-gen,formula_Dy(ZnGe)2_relaxed.cif,-0.0012596361,-8.223903669119864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(ZnGe)2_relaxed.cif,-0.42452618,Dy(ZnGe)2,6.8,1.469693845669907
DiffCSP-gen,formula_Cu2SnPd_relaxed.cif,0.00074063987,-1.720428328705898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2SnPd_relaxed.cif,-0.15481308,Cu2SnPd,10.0,0.0
DiffCSP-gen,formula_Fe2AgAuO6_relaxed.cif,0.002146475,-1.5124595694713354,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe2AgAuO6_relaxed.cif,-1.0078287,Fe2AgAuO6,3.5,1.3601470508735443
DiffCSP-gen,formula_ErTlZnGaAgPbSe8_relaxed.cif,0.99999034,-0.1045511719333432,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTlZnGaAgPbSe8_relaxed.cif,-0.8572738,ErTlZnGaAgPbSe8,3.0714285714285716,1.533636468113135
DiffCSP-gen,formula_Cs2TlSbCl6_relaxed.cif,1.0003667,-1.1612313728937378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TlSbCl6_relaxed.cif,-1.750889,Cs2TlSbCl6,4.2,4.354308211415448
DiffCSP-gen,formula_ErGa2(GeI4)3_relaxed.cif,0.99972236,-1.646108187796792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErGa2(GeI4)3_relaxed.cif,-0.8163091,ErGa2(GeI4)3,2.7777777777777777,1.547598697464902
DiffCSP-gen,formula_ErInNi_relaxed.cif,0.0001335144,-9.024458320429346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErInNi_relaxed.cif,-0.5006577,ErInNi,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_ErScPdRu_relaxed.cif,-0.00011264533,-6.25022872146187e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErScPdRu_relaxed.cif,-0.72276676,ErScPdRu,8.0,0.0
DiffCSP-gen,formula_CsRb2AlCl6_relaxed.cif,1.0002309,-0.5235242260580167,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsRb2AlCl6_relaxed.cif,-2.2331514,CsRb2AlCl6,3.6,3.32264954516723
DiffCSP-gen,formula_Cu2PdS4_relaxed.cif,0.003186863,-1.421025296076988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2PdS4_relaxed.cif,-0.44044635,Cu2PdS4,3.4285714285714284,0.49487165930539356
DiffCSP-gen,formula_ErGa2Co2Cu4Ni2Ge_relaxed.cif,-0.00078351796,5.70897796687164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErGa2Co2Cu4Ni2Ge_relaxed.cif,-0.30151197,ErGa2Co2Cu4Ni2Ge,6.5,1.8027756377319946
DiffCSP-gen,formula_CsH9CO5_relaxed.cif,0.9992063,-1.2185213258703846,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH9CO5_relaxed.cif,-1.2013367,CsH9CO5,2.0,2.8722813232690143
DiffCSP-gen,formula_DyBiPt_relaxed.cif,-0.0015894957,-9.399548616930465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyBiPt_relaxed.cif,-1.0066143,DyBiPt,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_CuPtOF5_relaxed.cif,-0.00089566037,-0.2701042938742664,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuPtOF5_relaxed.cif,-1.557208,CuPtOF5,2.5,1.5811388300841898
DiffCSP-gen,formula_CsGaCl4_relaxed.cif,0.9994277,-0.0647250495873749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsGaCl4_relaxed.cif,-1.9178044,CsGaCl4,2.8333333333333335,2.9674156357941426
DiffCSP-gen,formula_Cs3Li4Sb2S3_relaxed.cif,0.99784315,-0.0894924004791992,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Li4Sb2S3_relaxed.cif,-1.1209575,Cs3Li4Sb2S3,3.25,1.299038105676658
DiffCSP-gen,formula_Cu2Re3SbS8_relaxed.cif,0.9979576,-0.0552590925306167,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Re3SbS8_relaxed.cif,-0.72464,Cu2Re3SbS8,3.5714285714285716,1.1157499537009508
DiffCSP-gen,formula_Fe4TcNi2B7IrOs5_relaxed.cif,-0.0014053807,-0.0687985838199095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe4TcNi2B7IrOs5_relaxed.cif,-0.1672254,Fe4TcNi2B7IrOs5,3.15,1.3883443376914821
DiffCSP-gen,formula_CuF2_relaxed.cif,-0.0006718151,-0.0365463550464719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuF2_relaxed.cif,-1.7833315,CuF2,2.7777777777777777,1.1331154474650633
DiffCSP-gen,formula_Eu3(As3Pt4)2_relaxed.cif,-0.0009424053,-0.0152382924612949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3(As3Pt4)2_relaxed.cif,-0.77952754,Eu3(As3Pt4)2,4.117647058823529,1.996536793938487
DiffCSP-gen,formula_CsH4C_relaxed.cif,1.0001849,-0.015891751638771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH4C_relaxed.cif,-0.47133636,CsH4C,4.0,5.477225575051661
DiffCSP-gen,formula_CsEuF3_relaxed.cif,-0.0021250285,-1.981860328965288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsEuF3_relaxed.cif,-3.6683795,CsEuF3,4.8,3.919183588453085
DiffCSP-gen,formula_Cs2PH4O9_relaxed.cif,1.0002234,-0.4805040973928485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2PH4O9_relaxed.cif,-1.5722312,Cs2PH4O9,2.5625,2.499218627891526
DiffCSP-gen,formula_DyCrGe_relaxed.cif,-0.0004984513,-7.130847885142024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyCrGe_relaxed.cif,-0.4441546,DyCrGe,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_ErThMgAg_relaxed.cif,0.00035268813,-0.728254197383226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErThMgAg_relaxed.cif,-0.07715267,ErThMgAg,8.0,0.0
DiffCSP-gen,formula_Cs2PdI5_relaxed.cif,0.99752116,-0.0499126237650712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2PdI5_relaxed.cif,-1.025083,Cs2PdI5,3.75,3.832427429188973
DiffCSP-gen,formula_ErTmIrOs_relaxed.cif,-6.76699e-05,-5.3894776379703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTmIrOs_relaxed.cif,-0.5749261,ErTmIrOs,8.0,0.0
DiffCSP-gen,formula_DyThTeRu_relaxed.cif,-0.00072946027,-0.0583836629220173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyThTeRu_relaxed.cif,-0.98691654,DyThTeRu,5.25,1.299038105676658
DiffCSP-gen,formula_Cs2MgBe2F11_relaxed.cif,1.0010974,-0.3751583543256997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2MgBe2F11_relaxed.cif,-3.0776958,Cs2MgBe2F11,2.375,1.8666480653835098
DiffCSP-gen,formula_EuGdCu2_relaxed.cif,-0.0017951503,-0.5612929761773318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGdCu2_relaxed.cif,-0.12220509,EuGdCu2,8.0,0.0
DiffCSP-gen,formula_DySiPd_relaxed.cif,0.00029294565,-4.0562156553273225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySiPd_relaxed.cif,-1.0158627,DySiPd,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_DyCdPd_relaxed.cif,0.000417497,-6.361440986072586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyCdPd_relaxed.cif,-0.69097483,DyCdPd,7.666666666666667,2.9814239699997196
DiffCSP-gen,formula_Cu2TeHWO7_relaxed.cif,1.0002149,-0.3638957429436549,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2TeHWO7_relaxed.cif,-1.4772792,Cu2TeHWO7,2.0833333333333335,0.759202798262025
DiffCSP-gen,formula_ErFeTe4_relaxed.cif,0.00225766,-0.2014807555724656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErFeTe4_relaxed.cif,-0.64660794,ErFeTe4,4.0,1.4142135623730951
DiffCSP-gen,formula_DyYGa2_relaxed.cif,-0.001312241,-7.394745433455292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyYGa2_relaxed.cif,-0.6429442,DyYGa2,8.0,0.0
DiffCSP-gen,formula_DyGa3_relaxed.cif,-0.00068463385,-8.696360739064581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyGa3_relaxed.cif,-0.5339695,DyGa3,7.5,2.598076211353316
DiffCSP-gen,formula_Cu2O3_relaxed.cif,-0.0014806129,-0.0312420566978443,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2O3_relaxed.cif,-0.847823,Cu2O3,3.3,0.7810249675906654
DiffCSP-gen,formula_CsS4_relaxed.cif,1.0004668,-0.218943081974767,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsS4_relaxed.cif,-0.8044815,CsS4,2.9,2.8442925306655784
DiffCSP-gen,formula_Cs2KScF6_relaxed.cif,1.0020432,-0.2625336442820309,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KScF6_relaxed.cif,-3.592671,Cs2KScF6,4.2,4.354308211415448
DiffCSP-gen,formula_Er2SeO2_relaxed.cif,1.0001065,-1.0041859379739285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2SeO2_relaxed.cif,-3.4650416,Er2SeO2,4.4,0.7999999999999999
DiffCSP-gen,formula_DySn3_relaxed.cif,-0.0005370043,-0.3845996161259608,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySn3_relaxed.cif,-0.43203938,DySn3,12.0,0.0
DiffCSP-gen,formula_FeB12_relaxed.cif,0.00069593266,-0.1056173640156235,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeB12_relaxed.cif,0.040173307,FeB12,4.923076923076923,0.9166442529086912
DiffCSP-gen,formula_ErMg2Al3CuRu_relaxed.cif,9.5412135e-05,-1.1427445746834605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErMg2Al3CuRu_relaxed.cif,-0.37939358,ErMg2Al3CuRu,8.375,2.496873044429772
DiffCSP-gen,formula_ErAu_relaxed.cif,-0.0005809143,-0.0629768630080839,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAu_relaxed.cif,-0.8578429,ErAu,8.0,0.0
DiffCSP-gen,formula_ErCu3BiSe7_relaxed.cif,1.0010812,-0.2578517802045986,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCu3BiSe7_relaxed.cif,-0.79832125,ErCu3BiSe7,3.25,1.6393596310755
DiffCSP-gen,formula_Cu4H5O3F8_relaxed.cif,0.00422414,-0.0621114383305785,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4H5O3F8_relaxed.cif,-1.5908306,Cu4H5O3F8,1.7,1.004987562112089
DiffCSP-gen,formula_Er3TlC_relaxed.cif,-4.62085e-05,1.4657926772188232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3TlC_relaxed.cif,-0.4228498,Er3TlC,4.8,3.919183588453085
DiffCSP-gen,formula_Cs3Si3O7_relaxed.cif,1.0008261,-0.752890967879831,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Si3O7_relaxed.cif,-2.86035,Cs3Si3O7,2.4615384615384617,1.3367805536140587
DiffCSP-gen,formula_CuAg2Hg(AsSe2)4_relaxed.cif,0.9988396,-0.0454025693453488,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAg2Hg(AsSe2)4_relaxed.cif,-0.13861242,CuAg2Hg(AsSe2)4,2.75,0.75
DiffCSP-gen,formula_Cu2Hg5BrF12_relaxed.cif,1.0012039,-0.1361228197070781,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Hg5BrF12_relaxed.cif,-1.6334099,Cu2Hg5BrF12,1.65,0.9630680142129111
DiffCSP-gen,formula_Cu3SnWO9_relaxed.cif,0.0022373572,-0.4082314571654552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3SnWO9_relaxed.cif,-1.4384782,Cu3SnWO9,3.142857142857143,1.0594569267279519
DiffCSP-gen,formula_Cu5Pd3O10_relaxed.cif,-0.0009698719,-2.056410456643895e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu5Pd3O10_relaxed.cif,-0.89203036,Cu5Pd3O10,3.5555555555555554,0.49690399499995325
DiffCSP-gen,formula_ErInAg_relaxed.cif,-7.592514e-05,-5.5657758706172814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErInAg_relaxed.cif,-0.41981408,ErInAg,8.0,2.943920288775949
DiffCSP-gen,formula_Fe3PO10_relaxed.cif,1.0001407,-0.5089731709621871,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3PO10_relaxed.cif,-1.4998579,Fe3PO10,2.142857142857143,1.2453996981544784
DiffCSP-gen,formula_Er2ZnNi3_relaxed.cif,-0.0007049218,-0.0481111834277607,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2ZnNi3_relaxed.cif,-0.47705254,Er2ZnNi3,6.166666666666667,3.077697552103231
DiffCSP-gen,formula_ErGeRh_relaxed.cif,0.00023077801,-1.5979084334643952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErGeRh_relaxed.cif,-0.9885154,ErGeRh,6.0,4.242640687119285
DiffCSP-gen,formula_CuPb2S3_relaxed.cif,0.99829173,-0.2032824593221258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuPb2S3_relaxed.cif,-0.6653938,CuPb2S3,3.8333333333333335,1.7716909687891083
DiffCSP-gen,formula_Cu2H6SO9_relaxed.cif,0.9983779,-0.159776300768648,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2H6SO9_relaxed.cif,-1.2970062,Cu2H6SO9,1.5555555555555556,1.11665284679121
DiffCSP-gen,formula_Fe4O5_relaxed.cif,0.9996617,-1.2759645255982874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe4O5_relaxed.cif,-1.721262,Fe4O5,3.5,0.8975274678557507
DiffCSP-gen,formula_Dy3Ni2Ge9_relaxed.cif,-0.00080810115,-0.0675907148790524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy3Ni2Ge9_relaxed.cif,-0.54675573,Dy3Ni2Ge9,5.142857142857143,3.3775972621533965
DiffCSP-gen,formula_ErIn2Sn_relaxed.cif,0.0007600859,-0.6701775518074019,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErIn2Sn_relaxed.cif,-0.39719862,ErIn2Sn,12.0,0.0
DiffCSP-gen,formula_Cu2AgS7_relaxed.cif,0.003216043,-0.0951686419038116,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2AgS7_relaxed.cif,-0.45436242,Cu2AgS7,2.2,1.2489995996796797
DiffCSP-gen,formula_Cs2IrF6_relaxed.cif,0.001958333,-1.0809661215387733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2IrF6_relaxed.cif,-2.5834496,Cs2IrF6,4.0,4.546060565661952
DiffCSP-gen,formula_ErCoGe_relaxed.cif,-0.00030311942,-5.6402978227531736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCoGe_relaxed.cif,-0.6505742,ErCoGe,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_DySi2NiOs_relaxed.cif,-0.0005420856,-0.0930365453530504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySi2NiOs_relaxed.cif,-0.7870157,DySi2NiOs,6.8,4.621688003316537
DiffCSP-gen,formula_CsGeCl3_relaxed.cif,1.0010082,-0.2518759910868486,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsGeCl3_relaxed.cif,-1.718748,CsGeCl3,3.6,4.2708313008125245
DiffCSP-gen,formula_Fe3Rh_relaxed.cif,-0.0010155663,-9.361522265871758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3Rh_relaxed.cif,-0.023130015,Fe3Rh,8.0,0.0
DiffCSP-gen,formula_Cs2ScHgI6_relaxed.cif,-0.0013618842,-0.7510192084565711,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2ScHgI6_relaxed.cif,-1.3587437,Cs2ScHgI6,4.2,4.354308211415448
DiffCSP-gen,formula_ErCu2_relaxed.cif,-0.00014834106,-0.1124407231377145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCu2_relaxed.cif,-0.27836758,ErCu2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Dy2Al2SiGe6_relaxed.cif,-0.0007578023,-0.0805538188567936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy2Al2SiGe6_relaxed.cif,-0.39507097,Dy2Al2SiGe6,4.818181818181818,2.328408813611945
DiffCSP-gen,formula_Eu3PaO8_relaxed.cif,-0.00044151396,-1.3873729268482318e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3PaO8_relaxed.cif,-3.249441,Eu3PaO8,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Eu2FeGe13_relaxed.cif,-9.549409e-05,-0.6668023905606051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2FeGe13_relaxed.cif,-0.12614244,Eu2FeGe13,6.375,2.6896793489187516
DiffCSP-gen,formula_CsTlZn2CuS4_relaxed.cif,1.0008659,-0.3095655649560376,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsTlZn2CuS4_relaxed.cif,-0.9378164,CsTlZn2CuS4,3.7777777777777777,1.0304020550550783
DiffCSP-gen,formula_Cs2Si4HO9_relaxed.cif,1.0007473,-0.1298570875854783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2Si4HO9_relaxed.cif,-2.7923062,Cs2Si4HO9,2.4375,1.1162856937182344
DiffCSP-gen,formula_ErGa11_relaxed.cif,-0.00061656535,-0.3749087024311791,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErGa11_relaxed.cif,-0.25421488,ErGa11,7.333333333333333,2.896357866163795
DiffCSP-gen,formula_Er2MgZn_relaxed.cif,-0.0008307174,-7.491247986782437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2MgZn_relaxed.cif,-0.18313478,Er2MgZn,8.0,0.0
DiffCSP-gen,formula_ErLuNi4_relaxed.cif,-0.0006172806,-9.756496197617885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErLuNi4_relaxed.cif,-0.52323276,ErLuNi4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Cu7SbClO5_relaxed.cif,0.0043508857,-0.6332669421911735,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu7SbClO5_relaxed.cif,-0.89144254,Cu7SbClO5,2.4285714285714284,0.82065180664829
DiffCSP-gen,formula_Cu3O2_relaxed.cif,-0.0017943531,-0.6919451724243557,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3O2_relaxed.cif,-0.7693635,Cu3O2,2.8,0.8717797887081347
DiffCSP-gen,formula_Cu3SbO5F2_relaxed.cif,0.0042456314,-0.5180836510980608,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3SbO5F2_relaxed.cif,-1.4247395,Cu3SbO5F2,3.090909090909091,0.9958591954639384
DiffCSP-gen,formula_Cs2NaAsCl6_relaxed.cif,0.99866617,-5.79076177010001e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2NaAsCl6_relaxed.cif,-1.8313051,Cs2NaAsCl6,4.2,4.354308211415448
DiffCSP-gen,formula_Fe2AsO7_relaxed.cif,0.9994155,-0.6248659166079514,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe2AsO7_relaxed.cif,-1.3607941,Fe2AsO7,1.6,0.9165151389911679
DiffCSP-gen,formula_Er3NiBi3_relaxed.cif,-0.0008380078,-2.199861273300285,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3NiBi3_relaxed.cif,-0.7133306,Er3NiBi3,4.285714285714286,3.282607226593159
DiffCSP-gen,formula_ErAl2Co_relaxed.cif,-0.0009926744,-1.269141195671725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAl2Co_relaxed.cif,-0.54755586,ErAl2Co,7.5,2.8722813232690143
DiffCSP-gen,formula_DyNiGe_relaxed.cif,-0.0011118837,-0.5403707780743207,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyNiGe_relaxed.cif,-0.7966894,DyNiGe,6.0,4.242640687119285
DiffCSP-gen,formula_FeAgBi2(PO4)2_relaxed.cif,1.0017595,-0.6920612702848634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeAgBi2(PO4)2_relaxed.cif,-2.1030319,FeAgBi2(PO4)2,1.9285714285714286,1.2226601977588347
DiffCSP-gen,formula_Cs3H10O7_relaxed.cif,0.9989017,-0.2114277855562918,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3H10O7_relaxed.cif,-1.5323128,Cs3H10O7,2.35,3.134884367883447
DiffCSP-gen,formula_Cu3Se(O2F)2_relaxed.cif,-6.114319e-05,-0.0475035869710427,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3Se(O2F)2_relaxed.cif,-1.2759342,Cu3Se(O2F)2,2.25,0.9420721840708386
DiffCSP-gen,formula_Cu7Pb(S4Br)2_relaxed.cif,1.0009527,-0.02825577195252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu7Pb(S4Br)2_relaxed.cif,-0.5104896,Cu7Pb(S4Br)2,3.2222222222222223,0.9162456945817024
DiffCSP-gen,formula_EuGaGe_relaxed.cif,-4.7542155e-05,-4.5545303787746506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGaGe_relaxed.cif,-0.6053121,EuGaGe,4.0,1.4142135623730951
DiffCSP-gen,formula_Cs2LiScF6_relaxed.cif,1.001421,-0.2763239250405549,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2LiScF6_relaxed.cif,-3.5803177,Cs2LiScF6,4.3,4.337049688440288
DiffCSP-gen,formula_Er5VSbTeSe_relaxed.cif,-0.0008959882,-0.630622747266073,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er5VSbTeSe_relaxed.cif,-0.9135423,Er5VSbTeSe,4.111111111111111,1.7916128329552332
DiffCSP-gen,formula_CsMgF3_relaxed.cif,1.0003343,-9.899623361518381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsMgF3_relaxed.cif,-3.4455543,CsMgF3,4.8,3.919183588453085
DiffCSP-gen,formula_CsLi4SiH2ClO5_relaxed.cif,0.9984993,-0.2500709626085369,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsLi4SiH2ClO5_relaxed.cif,-2.2083383,CsLi4SiH2ClO5,1.8571428571428572,1.0594569267279519
DiffCSP-gen,formula_ErPt_relaxed.cif,-0.0010084175,-0.6945682411604797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErPt_relaxed.cif,-1.2814711,ErPt,8.0,0.0
DiffCSP-gen,formula_CuPb(IO)2_relaxed.cif,-0.0011253282,-2.6807674968112525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuPb(IO)2_relaxed.cif,-0.8737743,CuPb(IO)2,2.8333333333333335,1.2133516482134197
DiffCSP-gen,formula_CsMg2Cl7_relaxed.cif,1.0007538,-0.6579755857304754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsMg2Cl7_relaxed.cif,-1.8989677,CsMg2Cl7,2.75,1.7284386017443605
DiffCSP-gen,formula_CsHgF3_relaxed.cif,0.99749637,-6.75020995487166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsHgF3_relaxed.cif,-2.2470784,CsHgF3,4.8,3.919183588453085
DiffCSP-gen,formula_CuC2O7_relaxed.cif,0.9986727,-0.988275704779221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuC2O7_relaxed.cif,-1.0865067,CuC2O7,1.8,1.2489995996796797
DiffCSP-gen,formula_ErNi2_relaxed.cif,-0.00020431355,-9.316070324070244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErNi2_relaxed.cif,-0.5000808,ErNi2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CsZn2B(SeO)2_relaxed.cif,0.9996573,-0.3502495292236268,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsZn2B(SeO)2_relaxed.cif,-1.7198544,CsZn2B(SeO)2,1.375,0.4841229182759271
DiffCSP-gen,formula_ErMn2Ni2Au_relaxed.cif,-0.0016350783,-0.023884874344455,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErMn2Ni2Au_relaxed.cif,-0.2720698,ErMn2Ni2Au,8.0,2.8284271247461903
DiffCSP-gen,formula_CsSiO2_relaxed.cif,0.99962664,-1.6836711852237891,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsSiO2_relaxed.cif,-2.5200412,CsSiO2,2.5,0.8660254037844386
DiffCSP-gen,formula_CuP2AuO8_relaxed.cif,-0.0016034655,-0.3519907611153706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuP2AuO8_relaxed.cif,-1.8003836,CuP2AuO8,2.0,1.4142135623730951
DiffCSP-gen,formula_Dy2TlCu3Bi2_relaxed.cif,-0.00076854974,-1.1314436484368882,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy2TlCu3Bi2_relaxed.cif,-0.3697938,Dy2TlCu3Bi2,5.25,1.713913650100261
DiffCSP-gen,formula_EuBiAsH8ClO6_relaxed.cif,0.008305721,-0.1296481119975182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuBiAsH8ClO6_relaxed.cif,-1.5651889,EuBiAsH8ClO6,1.5,1.1666666666666667
DiffCSP-gen,formula_Dy(NiP)2_relaxed.cif,-0.0015077516,-1.321142865745062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(NiP)2_relaxed.cif,-1.0179828,Dy(NiP)2,6.8,4.621688003316537
DiffCSP-gen,formula_CsP2Cl7_relaxed.cif,1.0017186,-0.5714302575883129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsP2Cl7_relaxed.cif,-1.4368008,CsP2Cl7,1.8,1.32664991614216
DiffCSP-gen,formula_Eu2GaAg3_relaxed.cif,-0.0020668954,-0.0253035806100551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2GaAg3_relaxed.cif,-0.39247364,Eu2GaAg3,6.166666666666667,3.8042374035044424
DiffCSP-gen,formula_DyGa4CoAg_relaxed.cif,-0.00054823235,6.3935861919825714e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyGa4CoAg_relaxed.cif,-0.44348177,DyGa4CoAg,6.285714285714286,3.989782869648269
DiffCSP-gen,formula_Cs2NaAlBr6_relaxed.cif,0.9973284,-1.348940718525894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2NaAlBr6_relaxed.cif,-1.8883333,Cs2NaAlBr6,4.2,4.354308211415448
DiffCSP-gen,formula_Cs3H8SeSO_relaxed.cif,0.9991938,-0.0766855598069876,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3H8SeSO_relaxed.cif,-0.82009816,Cs3H8SeSO,1.9285714285714286,1.6675167899898218
DiffCSP-gen,formula_Cs2KInBr6_relaxed.cif,0.99876034,-0.7212940485340811,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KInBr6_relaxed.cif,-1.7046226,Cs2KInBr6,4.2,4.354308211415448
DiffCSP-gen,formula_ErBrO_relaxed.cif,1.0000486,-0.4611022934415921,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErBrO_relaxed.cif,-3.2802508,ErBrO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_FeBiBAsAuO11_relaxed.cif,-0.00029380247,-0.5448785794233294,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeBiBAsAuO11_relaxed.cif,-1.329995,FeBiBAsAuO11,2.0625,1.4776988021921111
DiffCSP-gen,formula_Dy_relaxed.cif,-0.00054600835,-0.4467766053550387,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy_relaxed.cif,0.024012566,Dy,12.0,0.0
DiffCSP-gen,formula_FeCu2AsO6_relaxed.cif,-0.0001986064,-0.4433941103185083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCu2AsO6_relaxed.cif,-1.2201802,FeCu2AsO6,2.6,1.3564659966250538
DiffCSP-gen,formula_Cu7SnO10_relaxed.cif,-0.0008701496,-5.1648742913693744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu7SnO10_relaxed.cif,-1.0288436,Cu7SnO10,3.7777777777777777,1.082977149423218
DiffCSP-gen,formula_CsCuSb2TeSe_relaxed.cif,-0.001165919,-1.5321063441494305,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsCuSb2TeSe_relaxed.cif,-0.5720087,CsCuSb2TeSe,4.666666666666667,2.211083193570267
DiffCSP-gen,formula_CuPH2O5_relaxed.cif,0.99877596,-0.1073461934865164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuPH2O5_relaxed.cif,-1.6739972,CuPH2O5,1.7777777777777777,1.227262335243029
DiffCSP-gen,formula_DyMnGe2_relaxed.cif,-0.0009403974,-2.4781867042485644,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyMnGe2_relaxed.cif,-0.56244063,DyMnGe2,5.5,3.3166247903554
DiffCSP-gen,formula_EuCu6S7_relaxed.cif,0.0018678457,-0.0232919965645788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuCu6S7_relaxed.cif,-0.7275473,EuCu6S7,3.7857142857142856,1.0126747770541304
DiffCSP-gen,formula_Cu3Sn(HgO2)4_relaxed.cif,-0.0004839301,-0.0569823237021518,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3Sn(HgO2)4_relaxed.cif,-0.9720361,Cu3Sn(HgO2)4,2.5,1.2747548783981961
DiffCSP-gen,formula_ErCuGe_relaxed.cif,-0.0003400445,-5.49482343676289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCuGe_relaxed.cif,-0.6570923,ErCuGe,7.333333333333333,1.247219128924647
DiffCSP-gen,formula_Eu(SiPt)2_relaxed.cif,0.0002854839,8.762360289474253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(SiPt)2_relaxed.cif,-0.94984007,Eu(SiPt)2,6.8,4.621688003316537
DiffCSP-gen,formula_Fe5O8_relaxed.cif,0.99769413,-0.0902601690926192,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe5O8_relaxed.cif,-1.6245241,Fe5O8,4.3076923076923075,1.2639751327042295
DiffCSP-gen,formula_Eu(GeAu)2_relaxed.cif,0.002144523,-5.837998197093261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(GeAu)2_relaxed.cif,-0.48062244,Eu(GeAu)2,6.8,4.621688003316537
DiffCSP-gen,formula_Cs2NaAsBr6_relaxed.cif,0.99846363,-0.272481154077938,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2NaAsBr6_relaxed.cif,-1.531777,Cs2NaAsBr6,4.2,4.354308211415448
DiffCSP-gen,formula_DyGaCuAu_relaxed.cif,-0.0009788238,-1.0045502963985251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyGaCuAu_relaxed.cif,-0.54085124,DyGaCuAu,8.0,0.0
DiffCSP-gen,formula_ErBi2Cl2O3_relaxed.cif,0.002994191,-1.758225717644177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErBi2Cl2O3_relaxed.cif,-2.2913725,ErBi2Cl2O3,3.625,1.79843682124227
DiffCSP-gen,formula_Cs2TaTlF6_relaxed.cif,1.0022777,-1.2651258492102224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TaTlF6_relaxed.cif,-3.1114342,Cs2TaTlF6,3.4,3.4698703145794947
DiffCSP-gen,formula_ErAlPt3Se_relaxed.cif,-0.00075090304,-1.2646294206001008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAlPt3Se_relaxed.cif,-1.1045434,ErAlPt3Se,4.5,3.0413812651491097
DiffCSP-gen,formula_Er2Pt_relaxed.cif,-0.0008744262,-0.0418510697035828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2Pt_relaxed.cif,-0.98248506,Er2Pt,5.111111111111111,1.9688939051854832
DiffCSP-gen,formula_CuRe(AgAu)3_relaxed.cif,-0.00028869882,-2.7543366970291787,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuRe(AgAu)3_relaxed.cif,0.067233026,CuRe(AgAu)3,12.0,0.0
DiffCSP-gen,formula_Cs2TlAuI6_relaxed.cif,0.007319864,-7.898996041969157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TlAuI6_relaxed.cif,-0.9666182,Cs2TlAuI6,4.0,4.312771730569565
DiffCSP-gen,formula_ErCrInSi2Rh_relaxed.cif,0.0014257766,-0.0315837875448412,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCrInSi2Rh_relaxed.cif,-0.562721,ErCrInSi2Rh,8.333333333333334,3.299831645537222
DiffCSP-gen,formula_Dy11Ga3_relaxed.cif,-0.0013122894,-0.0220946157041663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy11Ga3_relaxed.cif,-0.26817548,Dy11Ga3,5.0,2.138089935299395
DiffCSP-gen,formula_Eu2ZnSi3PbAu2_relaxed.cif,0.0005699657,-0.0211464477399262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2ZnSi3PbAu2_relaxed.cif,-0.4857555,Eu2ZnSi3PbAu2,5.0,3.5276684147527875
DiffCSP-gen,formula_CuAg6(SnAu)3_relaxed.cif,1.6860664e-05,-0.0091404751870298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAg6(SnAu)3_relaxed.cif,-0.0060497224,CuAg6(SnAu)3,10.923076923076923,1.327898192433236
DiffCSP-gen,formula_Cu6O5F8_relaxed.cif,-0.00024762005,-0.0375817996667453,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu6O5F8_relaxed.cif,-1.3143454,Cu6O5F8,2.6315789473684212,1.1337189067651587
DiffCSP-gen,formula_EuZnGe_relaxed.cif,-0.0008714944,-5.502241390412858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuZnGe_relaxed.cif,-0.5816092,EuZnGe,6.0,4.242640687119285
DiffCSP-gen,formula_Cs2LiAl2AsO7_relaxed.cif,0.99878025,-0.4976321492010664,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2LiAl2AsO7_relaxed.cif,-2.496131,Cs2LiAl2AsO7,1.9230769230769231,0.8284868934053085
DiffCSP-gen,formula_Cs2Li2AsO5_relaxed.cif,0.99870825,-0.2045027395912541,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2Li2AsO5_relaxed.cif,-1.9973087,Cs2Li2AsO5,2.9,1.3
DiffCSP-gen,formula_EuCo5B7_relaxed.cif,-0.0012654215,-2.271464976012384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuCo5B7_relaxed.cif,-0.40635234,EuCo5B7,4.461538461538462,4.1252577470129
DiffCSP-gen,formula_Cs2NaCeF6_relaxed.cif,0.99951136,-0.4981223157075358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2NaCeF6_relaxed.cif,-3.567733,Cs2NaCeF6,4.8,3.919183588453085
DiffCSP-gen,formula_FeH3(ClO)2_relaxed.cif,0.99889815,-1.1160385516977511,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeH3(ClO)2_relaxed.cif,-1.1010678,FeH3(ClO)2,1.25,0.4330127018922193
DiffCSP-gen,formula_ErSbRh_relaxed.cif,0.0004210584,-7.16415424853709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSbRh_relaxed.cif,-1.0641694,ErSbRh,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_EuAl2ZnSi_relaxed.cif,-0.0003743209,-1.2088461464649617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuAl2ZnSi_relaxed.cif,-0.35299897,EuAl2ZnSi,6.8,4.621688003316537
DiffCSP-gen,formula_Cs3Mn(IrCl5)2_relaxed.cif,0.99958444,-0.2240298442866629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Mn(IrCl5)2_relaxed.cif,-1.4948753,Cs3Mn(IrCl5)2,2.625,1.899835519196333
DiffCSP-gen,formula_Cu2Se2S_relaxed.cif,-0.0020886324,-0.5755633501302437,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Se2S_relaxed.cif,-0.3972029,Cu2Se2S,4.2,0.9797958971132712
DiffCSP-gen,formula_CsGeS3_relaxed.cif,0.9980296,-1.35897819307947,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsGeS3_relaxed.cif,-1.0469743,CsGeS3,3.6,3.3823069050575527
DiffCSP-gen,formula_FeCu4O5_relaxed.cif,0.00042882562,-1.561296647007875e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCu4O5_relaxed.cif,-1.0660026,FeCu4O5,3.6,1.0677078252031311
DiffCSP-gen,formula_EuO_relaxed.cif,-0.0038713142,-4.420259485521434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuO_relaxed.cif,-3.1688433,EuO,6.0,0.0
DiffCSP-gen,formula_CsLiPH8O9_relaxed.cif,0.9996401,-0.547442316559909,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsLiPH8O9_relaxed.cif,-1.7206665,CsLiPH8O9,1.75,1.4448183276799889
DiffCSP-gen,formula_DyAs_relaxed.cif,-0.002192147,-1.9162622962083136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyAs_relaxed.cif,-1.5233909,DyAs,6.0,0.0
DiffCSP-gen,formula_Cu3Bi3O10_relaxed.cif,0.0031786785,-0.0797472208796965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3Bi3O10_relaxed.cif,-1.172294,Cu3Bi3O10,2.875,1.7275343701356567
DiffCSP-gen,formula_Cs2LiAuBr6_relaxed.cif,0.9989313,-0.3151117256086013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2LiAuBr6_relaxed.cif,-1.3825791,Cs2LiAuBr6,3.6,4.294182110716777
DiffCSP-gen,formula_EuIn3Bi(TeAu2)3_relaxed.cif,0.00043468922,-0.7035941380843614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuIn3Bi(TeAu2)3_relaxed.cif,-0.4084028,EuIn3Bi(TeAu2)3,5.285714285714286,1.27775312999988
DiffCSP-gen,formula_ErTaCd(Pd4N3)2_relaxed.cif,-0.0005266443,-1.0837059658288497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTaCd(Pd4N3)2_relaxed.cif,-0.27995732,ErTaCd(Pd4N3)2,2.9411764705882355,1.10988013318313
DiffCSP-gen,formula_Cs3B3O8F_relaxed.cif,0.998775,-2.728525620592383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3B3O8F_relaxed.cif,-2.058378,Cs3B3O8F,2.6,2.1228911104120876
DiffCSP-gen,formula_EuAs_relaxed.cif,-0.00090859085,-8.872688607212061e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuAs_relaxed.cif,-1.3188368,EuAs,6.0,0.0
DiffCSP-gen,formula_Fe3GeC_relaxed.cif,0.0033757016,-2.448335793484479,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3GeC_relaxed.cif,0.0067351907,Fe3GeC,4.8,3.919183588453085
DiffCSP-gen,formula_Cs2TlGaF6_relaxed.cif,1.0013889,-3.905191149078501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TlGaF6_relaxed.cif,-2.8721404,Cs2TlGaF6,4.2,4.354308211415448
DiffCSP-gen,formula_Eu3Ge2P3_relaxed.cif,0.0004118234,-0.0260271281166604,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3Ge2P3_relaxed.cif,-0.875906,Eu3Ge2P3,4.0,3.24037034920393
DiffCSP-gen,formula_Eu3Ho3S8_relaxed.cif,0.051929086,-0.0273553300471963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3Ho3S8_relaxed.cif,-2.2721848,Eu3Ho3S8,4.857142857142857,1.124858267715973
DiffCSP-gen,formula_Er4Ga13_relaxed.cif,-0.0008883625,-0.2794942104250631,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er4Ga13_relaxed.cif,-0.48466045,Er4Ga13,7.0,4.45896321370523
DiffCSP-gen,formula_ErZrAlSn_relaxed.cif,9.1116875e-05,-1.983786460013489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErZrAlSn_relaxed.cif,-0.5755185,ErZrAlSn,10.25,1.299038105676658
DiffCSP-gen,formula_Eu2Bi_relaxed.cif,-0.0003363788,-0.034553238419202,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2Bi_relaxed.cif,-0.8923539,Eu2Bi,4.0,1.4142135623730951
DiffCSP-gen,formula_EuAu_relaxed.cif,-0.0007071048,-5.365482571720066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuAu_relaxed.cif,-0.7125163,EuAu,8.0,0.0
DiffCSP-gen,formula_Cs2TlInBr6_relaxed.cif,0.99968255,-0.2562511742308697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TlInBr6_relaxed.cif,-1.6222098,Cs2TlInBr6,3.0,2.449489742783178
DiffCSP-gen,formula_Cu3Ge5Au2_relaxed.cif,0.00034980103,-0.9284373222770812,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3Ge5Au2_relaxed.cif,0.085661426,Cu3Ge5Au2,6.2,1.3266499161421599
DiffCSP-gen,formula_DyHg_relaxed.cif,-0.001604002,-4.192790136999802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyHg_relaxed.cif,-0.46041638,DyHg,8.0,0.0
DiffCSP-gen,formula_Eu(SiRu)2_relaxed.cif,-0.00061377883,-1.3214900132129792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(SiRu)2_relaxed.cif,-0.7617724,Eu(SiRu)2,6.4,4.800000000000001
DiffCSP-gen,formula_Fe6OF13_relaxed.cif,1.0016941,-0.6268111560206453,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe6OF13_relaxed.cif,-2.614745,Fe6OF13,2.7,1.2688577540449522
DiffCSP-gen,formula_Cs3Fe2Ge2O7_relaxed.cif,0.99946916,-0.3256000617043472,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Fe2Ge2O7_relaxed.cif,-1.8864576,Cs3Fe2Ge2O7,2.857142857142857,1.3014905113063284
DiffCSP-gen,formula_CuNiSnRh_relaxed.cif,-0.00020214915,-0.6649849008087597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuNiSnRh_relaxed.cif,-0.1718535,CuNiSnRh,8.0,0.0
DiffCSP-gen,formula_CuAg14O_relaxed.cif,-0.00034538284,-0.3301813611848713,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAg14O_relaxed.cif,-0.036261797,CuAg14O,7.875,5.085211401701998
DiffCSP-gen,formula_Cs2Si4H3O11_relaxed.cif,1.0009729,-0.4318284861798657,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2Si4H3O11_relaxed.cif,-2.5496125,Cs2Si4H3O11,2.5,1.6881943016134133
DiffCSP-gen,formula_EuFeCoAs2_relaxed.cif,-0.0004895441,-0.0985135917291032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuFeCoAs2_relaxed.cif,-0.6573886,EuFeCoAs2,6.4,4.800000000000001
DiffCSP-gen,formula_DyRu2_relaxed.cif,-0.0001658462,-2.7463477871624778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyRu2_relaxed.cif,-0.32808483,DyRu2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_EuBi9Pd4_relaxed.cif,-0.00013040006,-0.7724102399458663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuBi9Pd4_relaxed.cif,-0.3494314,EuBi9Pd4,5.214285714285714,2.241764975210745
DiffCSP-gen,formula_Eu3AlN_relaxed.cif,0.0013658963,-0.2033110343300748,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3AlN_relaxed.cif,-0.65697414,Eu3AlN,4.8,3.919183588453085
DiffCSP-gen,formula_CuSn4Rh7_relaxed.cif,-0.0004716888,-0.0339706260919514,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuSn4Rh7_relaxed.cif,-0.28360504,CuSn4Rh7,8.916666666666666,1.3819269959814167
DiffCSP-gen,formula_DyBi2ClO4_relaxed.cif,0.99879456,-0.8920094378164473,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyBi2ClO4_relaxed.cif,-2.4461534,DyBi2ClO4,6.0,4.0
DiffCSP-gen,formula_ErCdPt2_relaxed.cif,-0.0012216307,2.797010515707264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCdPt2_relaxed.cif,-0.8410293,ErCdPt2,8.0,0.0
DiffCSP-gen,formula_EuGa11As2_relaxed.cif,-0.0009307526,-0.8370968606270618,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGa11As2_relaxed.cif,-0.16944548,EuGa11As2,5.928571428571429,1.279748061940637
DiffCSP-gen,formula_DySiGe_relaxed.cif,-0.0007781163,-0.9058308967147086,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySiGe_relaxed.cif,-0.63061684,DySiGe,6.0,4.242640687119285
DiffCSP-gen,formula_Cs2TlAsI6_relaxed.cif,0.99906754,-0.9108424290729112,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TlAsI6_relaxed.cif,-1.0080775,Cs2TlAsI6,4.2,4.354308211415448
DiffCSP-gen,formula_Cs2RbLuCl6_relaxed.cif,1.0010121,-1.2251590361113702,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2RbLuCl6_relaxed.cif,-2.548974,Cs2RbLuCl6,4.2,4.354308211415448
DiffCSP-gen,formula_Fe3Ge_relaxed.cif,-0.0005688742,-1.58855532603394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3Ge_relaxed.cif,-0.05296679,Fe3Ge,8.0,0.0
DiffCSP-gen,formula_Eu2UCo3Sn8_relaxed.cif,0.00015686825,-0.1043492961207478,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2UCo3Sn8_relaxed.cif,-0.38662857,Eu2UCo3Sn8,3.4285714285714284,2.821202522590214
DiffCSP-gen,formula_DyInRu2_relaxed.cif,-0.0013351478,-7.102729689248134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyInRu2_relaxed.cif,-0.24478045,DyInRu2,8.0,0.0
DiffCSP-gen,formula_EuU2Cu5BiCl2O7_relaxed.cif,-0.0008948855,-1.346971866654839,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuU2Cu5BiCl2O7_relaxed.cif,-1.948738,EuU2Cu5BiCl2O7,2.8333333333333335,1.118033988749895
DiffCSP-gen,formula_Fe2CI2_relaxed.cif,0.0009120293,-3.598062845846032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe2CI2_relaxed.cif,0.12904617,Fe2CI2,3.6,1.2000000000000002
DiffCSP-gen,formula_Cs4LaAs2Se7_relaxed.cif,0.9991033,-0.399947136557306,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs4LaAs2Se7_relaxed.cif,-1.2503133,Cs4LaAs2Se7,2.857142857142857,2.19925775976295
DiffCSP-gen,formula_Cs2Zr2ZnF13_relaxed.cif,1.0025171,-1.780379497557642,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2Zr2ZnF13_relaxed.cif,-3.540695,Cs2Zr2ZnF13,2.5555555555555554,1.8324913891634047
DiffCSP-gen,formula_EuCu4Ni_relaxed.cif,-0.0017467067,-8.51709918817288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuCu4Ni_relaxed.cif,-0.15158989,EuCu4Ni,7.0,1.0
DiffCSP-gen,formula_Cu2SbS3_relaxed.cif,0.99994516,-0.5773986565636593,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2SbS3_relaxed.cif,-0.51807725,Cu2SbS3,3.111111111111111,1.1493422703098446
DiffCSP-gen,formula_ErGa2_relaxed.cif,-0.0011365861,-9.167103082053109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErGa2_relaxed.cif,-0.6171291,ErGa2,6.0,4.242640687119285
DiffCSP-gen,formula_Fe2AgCO8_relaxed.cif,0.0008279756,2.181194184520747e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe2AgCO8_relaxed.cif,-1.018307,Fe2AgCO8,2.3333333333333335,1.3123346456686351
DiffCSP-gen,formula_CsAl2PO6_relaxed.cif,1.000155,-0.4440977940360024,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsAl2PO6_relaxed.cif,-3.1072385,CsAl2PO6,2.6,1.6852299546352716
DiffCSP-gen,formula_ErBiO4_relaxed.cif,-0.0019950755,-1.6153119634088956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErBiO4_relaxed.cif,-2.4664953,ErBiO4,3.3333333333333335,2.3570226039551585
DiffCSP-gen,formula_Cs6Co2S5O_relaxed.cif,0.99928594,-0.1660893832176797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs6Co2S5O_relaxed.cif,-1.1873935,Cs6Co2S5O,1.4285714285714286,0.8206518066482901
DiffCSP-gen,formula_F2_relaxed.cif,0.9984019,-0.0940591847398768,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_F2_relaxed.cif,-0.5354303,F2,2.0,0.0
DiffCSP-gen,formula_Cu4NiS7_relaxed.cif,-0.00065180287,-0.6688145536680865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4NiS7_relaxed.cif,-0.47379947,Cu4NiS7,3.5833333333333335,0.9537935951882998
DiffCSP-gen,formula_ErAl11_relaxed.cif,0.00026061386,-0.4189647608777525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAl11_relaxed.cif,-0.15404177,ErAl11,11.833333333333334,0.372677996249965
DiffCSP-gen,formula_Cs2TlBiBr6_relaxed.cif,0.99841344,-0.3709252977606981,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TlBiBr6_relaxed.cif,-1.4369408,Cs2TlBiBr6,3.0,2.449489742783178
DiffCSP-gen,formula_Cs2RbTmBr6_relaxed.cif,0.99716854,-0.0427355616054782,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2RbTmBr6_relaxed.cif,-2.1988978,Cs2RbTmBr6,3.0,2.449489742783178
DiffCSP-gen,formula_Cs2V2O5F3_relaxed.cif,1.0002134,-0.9712945634045664,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2V2O5F3_relaxed.cif,-2.6077352,Cs2V2O5F3,2.1666666666666665,1.863389981249825
DiffCSP-gen,formula_Cs2KInF6_relaxed.cif,1.0017496,-1.8081127290057562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KInF6_relaxed.cif,-3.0205698,Cs2KInF6,4.2,4.354308211415448
DiffCSP-gen,formula_DyThTaSn_relaxed.cif,0.0005693361,-0.0048566624545011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyThTaSn_relaxed.cif,-0.1658576,DyThTaSn,5.5,2.958039891549808
DiffCSP-gen,formula_Er3Ge7PdAu_relaxed.cif,-0.00030040368,-0.0047750250774586,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3Ge7PdAu_relaxed.cif,-0.5236651,Er3Ge7PdAu,10.166666666666666,1.6244657241348275
DiffCSP-gen,formula_Cs3FeF6_relaxed.cif,0.99929726,-0.566463331710994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3FeF6_relaxed.cif,-2.9468694,Cs3FeF6,3.0,2.449489742783178
DiffCSP-gen,formula_Cs3Y2(Cu2Se3)3_relaxed.cif,1.0008924,-0.0460474630493984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Y2(Cu2Se3)3_relaxed.cif,-1.0299497,Cs3Y2(Cu2Se3)3,3.3,1.3076696830622019
DiffCSP-gen,formula_ErS2_relaxed.cif,0.97738385,-4.076732601716473,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErS2_relaxed.cif,-2.1374345,ErS2,5.333333333333333,2.8674417556808756
DiffCSP-gen,formula_Dy2TmBi_relaxed.cif,-0.0012834147,1.4956233757677764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy2TmBi_relaxed.cif,-0.44993114,Dy2TmBi,12.0,0.0
DiffCSP-gen,formula_EuBiRh_relaxed.cif,-0.0025006607,-1.1399193663044205,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuBiRh_relaxed.cif,-0.6100513,EuBiRh,6.0,4.242640687119285
DiffCSP-gen,formula_DyAlGaAu_relaxed.cif,-0.00052654,-0.2771526400627798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyAlGaAu_relaxed.cif,-0.61637557,DyAlGaAu,12.0,0.0
DiffCSP-gen,formula_Er2CS_relaxed.cif,-0.0012132972,-1.385649816235842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2CS_relaxed.cif,-1.4161212,Er2CS,4.5,1.5
DiffCSP-gen,formula_DyCu2SiGe_relaxed.cif,-0.00031955913,-0.0225362397117245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyCu2SiGe_relaxed.cif,-0.53686845,DyCu2SiGe,6.8,4.621688003316537
DiffCSP-gen,formula_Fe3Ni5As4_relaxed.cif,-0.00059762225,-0.0228430765417675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3Ni5As4_relaxed.cif,-0.14462925,Fe3Ni5As4,5.166666666666667,1.4043582955293932
DiffCSP-gen,formula_Eu(NiP)2_relaxed.cif,-0.00035967678,-1.5169913775505314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(NiP)2_relaxed.cif,-0.8436923,Eu(NiP)2,6.8,4.621688003316537
DiffCSP-gen,formula_EuGe2_relaxed.cif,0.00046826154,-1.0262477194029733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGe2_relaxed.cif,-0.5559207,EuGe2,6.0,4.242640687119285
DiffCSP-gen,formula_Cu3S2_relaxed.cif,0.003873065,-1.2429181857399636e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3S2_relaxed.cif,-0.47494173,Cu3S2,4.8,0.9797958971132713
DiffCSP-gen,formula_CuCl5_relaxed.cif,1.0008476,-0.0724620397399607,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuCl5_relaxed.cif,-0.7600807,CuCl5,2.0,1.0
DiffCSP-gen,formula_EuAu2_relaxed.cif,-0.0012174472,-0.1370852820433164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuAu2_relaxed.cif,-0.7282953,EuAu2,7.0,1.0
DiffCSP-gen,formula_Eu2BiO2_relaxed.cif,-9.56431e-05,-1.5333710048294231,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2BiO2_relaxed.cif,-2.3901677,Eu2BiO2,7.2,6.400000000000001
DiffCSP-gen,formula_Cu3P4O13_relaxed.cif,-0.0006861724,-0.2631755094270194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3P4O13_relaxed.cif,-2.0785732,Cu3P4O13,2.0,1.224744871391589
DiffCSP-gen,formula_DyB9_relaxed.cif,-0.001478456,-0.7914812707854004,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyB9_relaxed.cif,-0.3132714,DyB9,5.6,2.2
DiffCSP-gen,formula_CuSiAg2_relaxed.cif,-7.650256e-05,-1.4658736897290792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuSiAg2_relaxed.cif,0.12885684,CuSiAg2,12.0,0.0
DiffCSP-gen,formula_DyTaTiInCoS8_relaxed.cif,0.0019370243,-0.0608274297339641,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyTaTiInCoS8_relaxed.cif,-1.4099793,DyTaTiInCoS8,3.4615384615384617,1.1512791959304436
DiffCSP-gen,formula_Eu(CuSi)2_relaxed.cif,1.745671e-05,-1.406000734804324e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(CuSi)2_relaxed.cif,-0.45873263,Eu(CuSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_Cu7Ag2Pb4N2O5_relaxed.cif,1.0016038,-0.0649022044055421,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu7Ag2Pb4N2O5_relaxed.cif,-0.47814208,Cu7Ag2Pb4N2O5,2.0,0.7071067811865476
DiffCSP-gen,formula_EuGdAg4_relaxed.cif,-0.0010475405,-0.5360660854590469,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGdAg4_relaxed.cif,-0.31035492,EuGdAg4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CuNi6As5_relaxed.cif,-0.00025641918,-0.971460619536856,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuNi6As5_relaxed.cif,-0.13522138,CuNi6As5,6.416666666666667,1.7057907908715602
DiffCSP-gen,formula_EuGa4_relaxed.cif,-0.0010740943,-1.0089580811094004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGa4_relaxed.cif,-0.43226984,EuGa4,6.8,4.621688003316537
DiffCSP-gen,formula_CsH14CO4_relaxed.cif,0.9995532,-0.2433725672104086,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH14CO4_relaxed.cif,-0.8118808,CsH14CO4,1.45,1.1169153951844337
DiffCSP-gen,formula_FeF4_relaxed.cif,1.0008994,-1.013613357779959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeF4_relaxed.cif,-2.197233,FeF4,2.0,1.0954451150103321
DiffCSP-gen,formula_Cs5Co3NiP4Se3_relaxed.cif,1.0046518,-0.2208849358545249,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs5Co3NiP4Se3_relaxed.cif,-0.7656559,Cs5Co3NiP4Se3,3.625,1.79843682124227
DiffCSP-gen,formula_CsK9I10_relaxed.cif,0.99851537,-0.1235423007666817,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsK9I10_relaxed.cif,-1.5702256,CsK9I10,4.8,0.5099019513592784
DiffCSP-gen,formula_FeBO3_relaxed.cif,0.999069,-1.534496995613028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeBO3_relaxed.cif,-2.26569,FeBO3,1.8,0.9797958971132713
DiffCSP-gen,formula_DyY3Tl3In_relaxed.cif,-0.00078160316,-8.34018532637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyY3Tl3In_relaxed.cif,-0.4002375,DyY3Tl3In,8.0,0.0
DiffCSP-gen,formula_Cs2NaGaCl6_relaxed.cif,0.9989761,-8.449811560230293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2NaGaCl6_relaxed.cif,-2.0518086,Cs2NaGaCl6,4.2,4.354308211415448
DiffCSP-gen,formula_CsSbCl3_relaxed.cif,0.9989743,-2.222878197881311,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsSbCl3_relaxed.cif,-1.714938,CsSbCl3,4.8,3.919183588453085
DiffCSP-gen,formula_CsZrBr3_relaxed.cif,-0.0014864504,-0.5481018986936869,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsZrBr3_relaxed.cif,-1.7754676,CsZrBr3,5.0,4.0
DiffCSP-gen,formula_Er5Ga3SiRu3_relaxed.cif,-0.0012415834,-0.0258318450167858,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er5Ga3SiRu3_relaxed.cif,-0.6288175,Er5Ga3SiRu3,4.916666666666667,1.320248293146238
DiffCSP-gen,formula_CuBiCl2_relaxed.cif,0.0014377385,-2.4987173900690056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuBiCl2_relaxed.cif,-0.84292006,CuBiCl2,2.5,0.8660254037844386
DiffCSP-gen,formula_CsH7(CO)3_relaxed.cif,0.9994235,-1.039793673850383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH7(CO)3_relaxed.cif,-0.7884418,CsH7(CO)3,1.3571428571428572,1.0424656799518872
DiffCSP-gen,formula_Eu5Ga11_relaxed.cif,-0.001283519,-0.0129732021806182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu5Ga11_relaxed.cif,-0.57499206,Eu5Ga11,4.8125,2.2698774746668597
DiffCSP-gen,formula_CuAgO2_relaxed.cif,0.0021231137,-1.0943992643144331,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAgO2_relaxed.cif,-0.7126281,CuAgO2,3.0,1.0
DiffCSP-gen,formula_ErGe2_relaxed.cif,-8.888543e-06,-1.409089796225533,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErGe2_relaxed.cif,-0.5791983,ErGe2,4.666666666666667,2.357022603955158
DiffCSP-gen,formula_ErThSe2_relaxed.cif,-0.001403965,-0.4653576009944024,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErThSe2_relaxed.cif,-1.8553308,ErThSe2,6.0,0.0
DiffCSP-gen,formula_Cs2InGaBr6_relaxed.cif,0.99815917,-9.00564502533228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2InGaBr6_relaxed.cif,-1.5764725,Cs2InGaBr6,4.2,4.354308211415448
DiffCSP-gen,formula_FeI3_relaxed.cif,0.77289605,-9.6790197146273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeI3_relaxed.cif,-0.17789721,FeI3,3.0,1.7320508075688772
DiffCSP-gen,formula_Fe4Cl13_relaxed.cif,0.99923503,-0.1026367102216674,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe4Cl13_relaxed.cif,-1.1376023,Fe4Cl13,1.8823529411764706,1.2310852668503736
DiffCSP-gen,formula_CsCoNiS2_relaxed.cif,-0.00024840236,-0.0885378713298994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsCoNiS2_relaxed.cif,-0.91087663,CsCoNiS2,5.6,3.2000000000000006
DiffCSP-gen,formula_Cu3C2O5_relaxed.cif,0.0006547086,-0.5596878244387712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3C2O5_relaxed.cif,-1.1367118,Cu3C2O5,1.8,0.8717797887081348
DiffCSP-gen,formula_CsBe2N3_relaxed.cif,0.9984497,-7.16670663702595,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsBe2N3_relaxed.cif,-0.72377396,CsBe2N3,3.0,2.3804761428476167
DiffCSP-gen,formula_Cu3P2O7_relaxed.cif,0.0012421906,-0.1749421054413444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3P2O7_relaxed.cif,-1.7539972,Cu3P2O7,2.0,1.0
DiffCSP-gen,formula_Cu4BiF9_relaxed.cif,-0.00027727336,-0.0741990138568932,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4BiF9_relaxed.cif,-1.9489366,Cu4BiF9,2.642857142857143,1.2876968840942817
DiffCSP-gen,formula_ErSe_relaxed.cif,-0.0022257678,-1.2867492046737072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSe_relaxed.cif,-1.8827751,ErSe,6.0,0.0
DiffCSP-gen,formula_Cs3Al3HSO12_relaxed.cif,0.9995426,-0.4104948536823843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Al3HSO12_relaxed.cif,-2.1218355,Cs3Al3HSO12,2.05,1.2835497652993435
DiffCSP-gen,formula_DySnPdPt_relaxed.cif,-0.0007428974,-6.109452596809194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySnPdPt_relaxed.cif,-0.98562527,DySnPdPt,7.0,0.7071067811865476
DiffCSP-gen,formula_Cs2SnSI2_relaxed.cif,0.9988698,-0.0679955278082772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2SnSI2_relaxed.cif,-1.3027586,Cs2SnSI2,2.25,1.299038105676658
DiffCSP-gen,formula_CsVS3_relaxed.cif,1.0004994,-0.2080599256329796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsVS3_relaxed.cif,-1.3515615,CsVS3,3.2,2.4819347291981715
DiffCSP-gen,formula_CuIrPt2_relaxed.cif,-0.0017763972,-5.580407836050692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuIrPt2_relaxed.cif,-0.071124636,CuIrPt2,12.0,0.0
DiffCSP-gen,formula_FeF2_relaxed.cif,1.0011886,-1.585453025924822e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeF2_relaxed.cif,-2.6700153,FeF2,4.0,1.4142135623730951
DiffCSP-gen,formula_Fe2CuO3F2_relaxed.cif,-0.00076952577,-0.0823460087196027,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe2CuO3F2_relaxed.cif,-1.8405207,Fe2CuO3F2,3.3125,0.7680128579652817
DiffCSP-gen,formula_ErCr2Sn3Se3S5_relaxed.cif,-0.00024000928,-0.0267570973386,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCr2Sn3Se3S5_relaxed.cif,-1.0884277,ErCr2Sn3Se3S5,3.5714285714285716,1.635074734608514
DiffCSP-gen,formula_CuSn(SbO3)3_relaxed.cif,0.00070263445,-1.119220941430069,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuSn(SbO3)3_relaxed.cif,-1.6298401,CuSn(SbO3)3,2.9285714285714284,0.8835226340609272
DiffCSP-gen,formula_ErTm2AlInSn3_relaxed.cif,0.0009802543,-0.7153196616777503,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTm2AlInSn3_relaxed.cif,-0.5064094,ErTm2AlInSn3,12.0,0.0
DiffCSP-gen,formula_Cs2RbTlF6_relaxed.cif,0.99961007,-0.5341232851866429,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2RbTlF6_relaxed.cif,-2.6956758,Cs2RbTlF6,3.0,2.449489742783178
DiffCSP-gen,formula_ErAgGe_relaxed.cif,-6.3203275e-05,-7.188570367091666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAgGe_relaxed.cif,-0.6122047,ErAgGe,5.333333333333333,2.0548046676563256
DiffCSP-gen,formula_CsLiCrGaSe2S3_relaxed.cif,0.21973318,-0.1137716214976818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsLiCrGaSe2S3_relaxed.cif,-1.0754906,CsLiCrGaSe2S3,4.111111111111111,1.5947444549341472
DiffCSP-gen,formula_Cu4HSe(SO6)2_relaxed.cif,0.00028774887,-0.4184542543131078,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4HSe(SO6)2_relaxed.cif,-1.291246,Cu4HSe(SO6)2,1.7,0.9539392014169454
DiffCSP-gen,formula_CsTaAg2F10_relaxed.cif,1.0020752,-0.4800324589114788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsTaAg2F10_relaxed.cif,-2.6377034,CsTaAg2F10,2.5714285714285716,2.0946968998021687
DiffCSP-gen,formula_CsK2CaPbAuBr_relaxed.cif,-0.0015149675,-0.1082140948679126,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsK2CaPbAuBr_relaxed.cif,-0.85509086,CsK2CaPbAuBr,3.2857142857142856,1.4846149779161804
DiffCSP-gen,formula_Dy3ErGe13_relaxed.cif,-0.0010433048,-0.4013270718278651,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy3ErGe13_relaxed.cif,-0.43885505,Dy3ErGe13,5.352941176470588,2.6332975630116935
DiffCSP-gen,formula_CsK2Bi2O5_relaxed.cif,1.0016686,-5.8923796824882695,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsK2Bi2O5_relaxed.cif,-1.6712861,CsK2Bi2O5,2.7,1.004987562112089
DiffCSP-gen,formula_ErMgZr3In5_relaxed.cif,-6.6675246e-05,-0.6146027382836726,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErMgZr3In5_relaxed.cif,-0.30989894,ErMgZr3In5,7.3,1.676305461424021
DiffCSP-gen,formula_DyFe5_relaxed.cif,-0.0010491982,-1.15051812536011e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyFe5_relaxed.cif,-0.055930227,DyFe5,7.0,1.0
DiffCSP-gen,formula_Er9Al5Bi2_relaxed.cif,-0.0006117113,-0.0219752269400575,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er9Al5Bi2_relaxed.cif,-0.47199002,Er9Al5Bi2,5.125,1.7633419974582356
DiffCSP-gen,formula_Cu2Ag2O5_relaxed.cif,-0.001316525,-1.010856475710319e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Ag2O5_relaxed.cif,-0.65883434,Cu2Ag2O5,2.6666666666666665,1.1547005383792515
DiffCSP-gen,formula_ErPd_relaxed.cif,0.00017010793,-1.2724233339533648,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErPd_relaxed.cif,-0.9108126,ErPd,8.0,0.0
DiffCSP-gen,formula_ErRh2_relaxed.cif,-0.0010046139,-6.014646905057976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErRh2_relaxed.cif,-0.7496344,ErRh2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_EuN_relaxed.cif,-0.0029565245,-8.428356431585887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuN_relaxed.cif,-1.0829552,EuN,6.0,0.0
DiffCSP-gen,formula_Cu3P3O8_relaxed.cif,0.99954486,-0.8707903216486754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3P3O8_relaxed.cif,-1.9261179,Cu3P3O8,2.0,1.0
DiffCSP-gen,formula_Cu2BO4_relaxed.cif,3.3468008e-05,-0.1557370770114746,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2BO4_relaxed.cif,-1.5352333,Cu2BO4,2.357142857142857,1.2309777099724346
DiffCSP-gen,formula_Cu2TcSn_relaxed.cif,0.0007648319,-2.5088176853073594,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2TcSn_relaxed.cif,0.32161653,Cu2TcSn,10.0,0.0
DiffCSP-gen,formula_Cs3Rb_relaxed.cif,-0.0037355497,-0.0179763292517281,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Rb_relaxed.cif,0.08612476,Cs3Rb,8.0,0.0
DiffCSP-gen,formula_CuWO4_relaxed.cif,0.0010707602,-0.3219629900466867,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuWO4_relaxed.cif,-1.6429355,CuWO4,3.3333333333333335,1.3743685418725535
DiffCSP-gen,formula_EuCuPb_relaxed.cif,-0.0011754669,-1.0387978647878988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuCuPb_relaxed.cif,-0.34047645,EuCuPb,6.0,4.242640687119285
DiffCSP-gen,formula_CsLi3CrO4_relaxed.cif,1.0000988,-1.0112220899251052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsLi3CrO4_relaxed.cif,-2.0278056,CsLi3CrO4,3.3333333333333335,0.4714045207910317
DiffCSP-gen,formula_Cs2SiCO4_relaxed.cif,0.9988568,-0.5728639892991293,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2SiCO4_relaxed.cif,-2.1740024,Cs2SiCO4,2.25,1.713913650100261
DiffCSP-gen,formula_EuAlGa3_relaxed.cif,-0.0010765158,-1.1026824665909473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuAlGa3_relaxed.cif,-0.4324689,EuAlGa3,6.8,4.621688003316537
DiffCSP-gen,formula_DyTlCu_relaxed.cif,-0.00036983192,-0.0488925201475523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyTlCu_relaxed.cif,-0.2852449,DyTlCu,5.0,2.8284271247461903
DiffCSP-gen,formula_ErTl(Cu3Se4)2_relaxed.cif,0.0045027286,-0.1953738449710558,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTl(Cu3Se4)2_relaxed.cif,-0.6522246,ErTl(Cu3Se4)2,3.8125,1.0734727523323542
DiffCSP-gen,formula_CsMgCrSe2_relaxed.cif,1.0037724,-0.1420974259493573,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsMgCrSe2_relaxed.cif,-0.84438396,CsMgCrSe2,4.8,1.469693845669907
DiffCSP-gen,formula_DyCdAu2_relaxed.cif,-0.0001302138,-6.375172337879091e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyCdAu2_relaxed.cif,-0.65712076,DyCdAu2,8.0,0.0
DiffCSP-gen,formula_CuHgS2_relaxed.cif,-1.3940036e-05,-1.5565874221417794e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuHgS2_relaxed.cif,-0.3884219,CuHgS2,3.0,0.7071067811865476
DiffCSP-gen,formula_EuNiO3_relaxed.cif,-0.0027337447,-1.305704084500143e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuNiO3_relaxed.cif,-2.0174499,EuNiO3,3.6,1.9595917942265426
DiffCSP-gen,formula_Cs3(CuO)5_relaxed.cif,-0.0006239265,-0.0401190917046188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3(CuO)5_relaxed.cif,-1.0753378,Cs3(CuO)5,2.8461538461538463,0.8634593969478326
DiffCSP-gen,formula_Cs2RbYCl6_relaxed.cif,1.0010393,-0.1905923201434735,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2RbYCl6_relaxed.cif,-2.53266,Cs2RbYCl6,3.0,2.449489742783178
DiffCSP-gen,formula_EuBi_relaxed.cif,-0.0004737079,-3.7035314605097284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuBi_relaxed.cif,-0.9602901,EuBi,6.0,0.0
DiffCSP-gen,formula_CuAg2Pd_relaxed.cif,0.00030185282,-7.22039586849022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAg2Pd_relaxed.cif,0.0011471808,CuAg2Pd,12.0,0.0
DiffCSP-gen,formula_FeCu2Ni_relaxed.cif,-0.00010050088,-1.0211413840325593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCu2Ni_relaxed.cif,0.0036468059,FeCu2Ni,12.0,0.0
DiffCSP-gen,formula_Eu5Ga2NiGe10_relaxed.cif,-0.000102199614,-0.0186710207324467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu5Ga2NiGe10_relaxed.cif,-0.52850074,Eu5Ga2NiGe10,4.222222222222222,2.0427529234278037
DiffCSP-gen,formula_Cs3P3F14_relaxed.cif,1.0024967,-0.8468942068414731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3P3F14_relaxed.cif,-3.0001843,Cs3P3F14,2.45,2.74727137356323
DiffCSP-gen,formula_Eu2ZnBi2Pb_relaxed.cif,-0.0017823689,-0.0892210377764134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2ZnBi2Pb_relaxed.cif,-0.57529086,Eu2ZnBi2Pb,10.0,1.4142135623730951
DiffCSP-gen,formula_Cs2NaHoCl6_relaxed.cif,1.0008001,-9.039015232877989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2NaHoCl6_relaxed.cif,-2.5251126,Cs2NaHoCl6,4.8,3.919183588453085
DiffCSP-gen,formula_CsAs2S3_relaxed.cif,1.0008103,-0.4700336556230426,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsAs2S3_relaxed.cif,-0.7434368,CsAs2S3,2.0,0.5773502691896257
DiffCSP-gen,formula_CsCaBr3_relaxed.cif,0.9972831,-0.4540206729129268,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsCaBr3_relaxed.cif,-2.0796041,CsCaBr3,4.8,3.919183588453085
DiffCSP-gen,formula_DyLuPtAu_relaxed.cif,-0.001178056,-0.6271496947543463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyLuPtAu_relaxed.cif,-1.088775,DyLuPtAu,8.0,0.0
DiffCSP-gen,formula_Cs2KBiF6_relaxed.cif,0.99976826,-1.8012327677166455,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KBiF6_relaxed.cif,-2.9515502,Cs2KBiF6,4.2,4.354308211415448
DiffCSP-gen,formula_CsFe2Cl5_relaxed.cif,1.0021335,-0.1192704884396507,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsFe2Cl5_relaxed.cif,-1.464968,CsFe2Cl5,3.125,2.4717149916606487
DiffCSP-gen,formula_Er(GeRh)2_relaxed.cif,0.0007658452,-5.220179405423974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er(GeRh)2_relaxed.cif,-0.87194526,Er(GeRh)2,6.8,4.621688003316537
DiffCSP-gen,formula_FeCo2S5_relaxed.cif,0.00017699972,-0.2450537589606553,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCo2S5_relaxed.cif,-0.65095043,FeCo2S5,3.75,0.82915619758885
DiffCSP-gen,formula_Dy3Te2O9_relaxed.cif,0.99802923,-9.807641540734233,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy3Te2O9_relaxed.cif,-2.885289,Dy3Te2O9,2.7857142857142856,1.5665508713900935
DiffCSP-gen,formula_CsRb2Tl(RhCl3)2_relaxed.cif,0.9998518,-0.0243441815585549,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsRb2Tl(RhCl3)2_relaxed.cif,-1.5307102,CsRb2Tl(RhCl3)2,3.0833333333333335,1.0374916331657276
DiffCSP-gen,formula_CsUCl3_relaxed.cif,-0.00091355294,-0.8226676402582248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsUCl3_relaxed.cif,-1.7749664,CsUCl3,4.8,3.919183588453085
DiffCSP-gen,formula_Cu3Sb3O9F_relaxed.cif,1.0014051,-0.1722537010690354,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3Sb3O9F_relaxed.cif,-1.5407828,Cu3Sb3O9F,3.25,1.25
DiffCSP-gen,formula_Fe7AgBiO11_relaxed.cif,0.998003,-0.0900147161320457,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe7AgBiO11_relaxed.cif,-1.5679184,Fe7AgBiO11,3.9,1.1357816691600546
DiffCSP-gen,formula_Er2ZnHg_relaxed.cif,-0.0015019476,-8.184214025968527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2ZnHg_relaxed.cif,-0.39709765,Er2ZnHg,8.0,0.0
DiffCSP-gen,formula_Cs4B3HO8_relaxed.cif,0.999122,-0.0800112320817795,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs4B3HO8_relaxed.cif,-2.283778,Cs4B3HO8,2.4375,1.5799030824705673
DiffCSP-gen,formula_Cs3I3O10_relaxed.cif,1.000038,-0.4768085628423584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3I3O10_relaxed.cif,-1.3329005,Cs3I3O10,2.125,1.5360257159305635
DiffCSP-gen,formula_Cu4Br5Cl_relaxed.cif,0.01572683,-0.135840561350718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4Br5Cl_relaxed.cif,-0.5058495,Cu4Br5Cl,3.0,0.6324555320336759
DiffCSP-gen,formula_EuNi2SnSb_relaxed.cif,-0.0011468604,-0.0396814225890867,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuNi2SnSb_relaxed.cif,-0.5607673,EuNi2SnSb,5.2,0.9797958971132712
DiffCSP-gen,formula_DySb2Pd_relaxed.cif,-0.001569178,-9.940587816016816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySb2Pd_relaxed.cif,-0.92749035,DySb2Pd,5.0,2.23606797749979
DiffCSP-gen,formula_CsAlS3_relaxed.cif,0.9996513,-0.9265739542837504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsAlS3_relaxed.cif,-1.3383293,CsAlS3,3.2,2.3151673805580453
DiffCSP-gen,formula_Dy5Ga6_relaxed.cif,-0.0007905662,-5.496915857000389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy5Ga6_relaxed.cif,-0.65995944,Dy5Ga6,4.909090909090909,2.937362622073366
DiffCSP-gen,formula_Eu2AgO3_relaxed.cif,-0.00273503,-9.810884614950373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2AgO3_relaxed.cif,-2.546972,Eu2AgO3,6.0,0.0
DiffCSP-gen,formula_DyErSe2_relaxed.cif,-0.0015055425,-6.367707598646243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyErSe2_relaxed.cif,-1.9787425,DyErSe2,6.0,0.0
DiffCSP-gen,formula_Eu2B(H2N3)3_relaxed.cif,0.997653,-0.1302529788954545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2B(H2N3)3_relaxed.cif,-0.6062665,Eu2B(H2N3)3,1.3888888888888888,0.6781419786518723
DiffCSP-gen,formula_Cs3UCu2Pb2O9_relaxed.cif,0.9844761,-0.192419287358797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3UCu2Pb2O9_relaxed.cif,-1.9394486,Cs3UCu2Pb2O9,3.176470588235294,2.502593810139135
DiffCSP-gen,formula_EuGe8S11_relaxed.cif,0.0017766654,-1.080460340842653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGe8S11_relaxed.cif,-0.8552743,EuGe8S11,3.15,1.3518505834595775
DiffCSP-gen,formula_Cs3MgFeCl13_relaxed.cif,0.9982208,-0.310387589954045,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3MgFeCl13_relaxed.cif,-1.6022944,Cs3MgFeCl13,2.1666666666666665,2.006932429798716
DiffCSP-gen,formula_Cs3ScF6_relaxed.cif,1.0009942,-0.2302217067164992,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3ScF6_relaxed.cif,-3.5599983,Cs3ScF6,3.0,2.449489742783178
DiffCSP-gen,formula_DyEr3FeSbPt11_relaxed.cif,-0.0012612417,-0.0108665488531899,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyEr3FeSbPt11_relaxed.cif,-0.9143661,DyEr3FeSbPt11,7.0588235294117645,1.7647058823529411
DiffCSP-gen,formula_ErPtPb_relaxed.cif,-0.0007317029,-0.0442304413763364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErPtPb_relaxed.cif,-0.79638946,ErPtPb,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_Cs3Si4S9_relaxed.cif,1.0004238,-0.1779209153773741,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Si4S9_relaxed.cif,-1.2599165,Cs3Si4S9,2.625,1.5360257159305635
DiffCSP-gen,formula_DyTlIn2_relaxed.cif,-0.0003797859,-5.24328183403176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyTlIn2_relaxed.cif,-0.35184214,DyTlIn2,12.0,0.0
DiffCSP-gen,formula_Eu2Hg2SbAu_relaxed.cif,-0.00013188273,-0.0257936525942512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2Hg2SbAu_relaxed.cif,-0.7097311,Eu2Hg2SbAu,6.166666666666667,4.13991411612474
DiffCSP-gen,formula_Eu2Lu3IrO10_relaxed.cif,0.0007509254,-0.7604308347296771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2Lu3IrO10_relaxed.cif,-3.1332517,Eu2Lu3IrO10,3.4375,1.5799030824705673
DiffCSP-gen,formula_Cs9Cd3(Br3Cl)2_relaxed.cif,0.9988618,-0.2113545910514388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs9Cd3(Br3Cl)2_relaxed.cif,-1.6435679,Cs9Cd3(Br3Cl)2,4.2,1.8601075237738276
DiffCSP-gen,formula_Cu9HO8_relaxed.cif,-0.002088748,-0.7880717220151532,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu9HO8_relaxed.cif,-0.87073016,Cu9HO8,3.0,1.1055415967851334
DiffCSP-gen,formula_DyNi4B_relaxed.cif,-0.0012293458,-1.943963396380705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyNi4B_relaxed.cif,-0.48997092,DyNi4B,5.0,4.358898943540674
DiffCSP-gen,formula_DyMgZrIn_relaxed.cif,-0.0005083084,-2.008588419031055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyMgZrIn_relaxed.cif,-0.1804812,DyMgZrIn,7.25,1.920286436967152
DiffCSP-gen,formula_Er3Al5_relaxed.cif,-0.00019361451,-1.1199485247626713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3Al5_relaxed.cif,-0.45802903,Er3Al5,6.0,3.122498999199199
DiffCSP-gen,formula_ErSiIr_relaxed.cif,0.00046177953,-5.1250613104328174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSiIr_relaxed.cif,-1.1008736,ErSiIr,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_ErTmPt2_relaxed.cif,-0.00097552314,-0.669370294038341,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTmPt2_relaxed.cif,-1.2903262,ErTmPt2,8.0,0.0
DiffCSP-gen,formula_Cs3K3S3O11_relaxed.cif,1.0008742,-0.8330228410094294,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3K3S3O11_relaxed.cif,-2.1821122,Cs3K3S3O11,2.3,1.552417469626002
DiffCSP-gen,formula_FeC(NCl)2_relaxed.cif,0.99675107,-0.1852656796569131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeC(NCl)2_relaxed.cif,-0.48743612,FeC(NCl)2,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_DyErRh2_relaxed.cif,-0.0009948313,-4.536033601521785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyErRh2_relaxed.cif,-0.9214486,DyErRh2,8.0,0.0
DiffCSP-gen,formula_Cu2SbWO8_relaxed.cif,-0.0011702403,-0.171414499722489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2SbWO8_relaxed.cif,-1.5387679,Cu2SbWO8,3.5,1.6583123951777
DiffCSP-gen,formula_ErCu_relaxed.cif,-0.00018991902,-0.2010867716089646,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCu_relaxed.cif,-0.25068215,ErCu,8.0,0.0
DiffCSP-gen,formula_DyMgAs_relaxed.cif,-0.002237361,-6.491673211490632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyMgAs_relaxed.cif,-0.97456264,DyMgAs,4.666666666666667,1.247219128924647
DiffCSP-gen,formula_Cs2TlAsCl6_relaxed.cif,1.0007529,-0.7724686632878545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TlAsCl6_relaxed.cif,-1.6573911,Cs2TlAsCl6,4.2,4.354308211415448
DiffCSP-gen,formula_Cs2Si2Sn2O9_relaxed.cif,1.0017661,-0.4727165750463183,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2Si2Sn2O9_relaxed.cif,-2.5448456,Cs2Si2Sn2O9,2.533333333333333,1.7838784213679535
DiffCSP-gen,formula_ErCl2_relaxed.cif,1.0012513,-0.2105323354682172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCl2_relaxed.cif,-2.4679427,ErCl2,4.0,1.4142135623730951
DiffCSP-gen,formula_ErZrOsRh_relaxed.cif,-0.0008724183,1.0718661082347813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErZrOsRh_relaxed.cif,-0.6243603,ErZrOsRh,8.0,0.0
DiffCSP-gen,formula_ErCu4Cl9_relaxed.cif,1.0023293,-0.8034437953177271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCu4Cl9_relaxed.cif,-1.3733413,ErCu4Cl9,3.0714285714285716,1.099628879881475
DiffCSP-gen,formula_CsRbTa2N5_relaxed.cif,1.0000209,-0.3581101907176945,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsRbTa2N5_relaxed.cif,-0.8454068,CsRbTa2N5,1.6666666666666667,1.0540925533894596
DiffCSP-gen,formula_Cs4Ga3SnS11_relaxed.cif,1.0011466,-0.3098153129870328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs4Ga3SnS11_relaxed.cif,-1.161126,Cs4Ga3SnS11,2.4210526315789473,1.5326547135327409
DiffCSP-gen,formula_Fe2Sn2AsIr_relaxed.cif,0.000585407,-7.527740540167797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe2Sn2AsIr_relaxed.cif,-0.026455969,Fe2Sn2AsIr,7.666666666666667,1.247219128924647
DiffCSP-gen,formula_Eu3NiO6_relaxed.cif,-0.0036200173,-2.5975073312196426,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3NiO6_relaxed.cif,-2.596142,Eu3NiO6,3.4,1.42828568570857
DiffCSP-gen,formula_CsP4H4O11_relaxed.cif,0.9998065,-0.975402046347385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsP4H4O11_relaxed.cif,-2.1687484,CsP4H4O11,1.8,0.8717797887081347
DiffCSP-gen,formula_EuAl2Fe_relaxed.cif,0.0003808327,-1.006244697068632e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuAl2Fe_relaxed.cif,-0.2711383,EuAl2Fe,4.75,0.82915619758885
DiffCSP-gen,formula_ErMoAsSe2O11_relaxed.cif,0.9994575,-0.6361821997184729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErMoAsSe2O11_relaxed.cif,-1.939163,ErMoAsSe2O11,1.875,1.5360257159305635
DiffCSP-gen,formula_ErSi4_relaxed.cif,-6.227568e-05,-1.5137874050350624,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSi4_relaxed.cif,-0.21388738,ErSi4,5.6,3.2000000000000006
DiffCSP-gen,formula_DyAgRh_relaxed.cif,-0.0005078241,-7.698676412675348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyAgRh_relaxed.cif,-0.5907169,DyAgRh,6.0,0.816496580927726
DiffCSP-gen,formula_EuHg2Pb_relaxed.cif,-0.0018384159,-3.5891258682570115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuHg2Pb_relaxed.cif,-0.44233784,EuHg2Pb,8.0,0.0
DiffCSP-gen,formula_EuGa3Au_relaxed.cif,-0.00038216263,-0.0513813199556562,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGa3Au_relaxed.cif,-0.557387,EuGa3Au,6.8,4.621688003316537
DiffCSP-gen,formula_Eu2Y2Ga3FeO12_relaxed.cif,0.00559707,-0.0764205318219278,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2Y2Ga3FeO12_relaxed.cif,-2.8398275,Eu2Y2Ga3FeO12,2.65,1.49248115565993
DiffCSP-gen,formula_Eu2C3N7_relaxed.cif,0.023108402,-2.258916177651879,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2C3N7_relaxed.cif,-0.4237415,Eu2C3N7,1.8333333333333333,1.1426091000668408
DiffCSP-gen,formula_Cs2VSe2_relaxed.cif,0.99702,-9.31754162454753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2VSe2_relaxed.cif,-0.9949124,Cs2VSe2,4.4,2.244994432064365
DiffCSP-gen,formula_Er(AlSi)2_relaxed.cif,8.856878e-05,-1.6583244242930066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er(AlSi)2_relaxed.cif,-0.39945775,Er(AlSi)2,4.4,0.7999999999999999
DiffCSP-gen,formula_EuClO_relaxed.cif,-0.0019205064,-1.3521524627636856e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuClO_relaxed.cif,-2.8662624,EuClO,7.0,4.242640687119285
DiffCSP-gen,formula_FeCu4Sn(SeO3)2_relaxed.cif,0.0004067719,-0.5347637585106568,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCu4Sn(SeO3)2_relaxed.cif,-1.0873257,FeCu4Sn(SeO3)2,3.0714285714285716,0.7985957062499249
DiffCSP-gen,formula_Cu4Sn2Se7_relaxed.cif,0.99980724,-0.3849844100975458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4Sn2Se7_relaxed.cif,-0.24330667,Cu4Sn2Se7,3.4615384615384617,1.08240363688233
DiffCSP-gen,formula_Eu_relaxed.cif,-0.0030282624,-4.259854401040359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu_relaxed.cif,0.10320473,Eu,12.0,0.0
DiffCSP-gen,formula_CuSn5PbSe9_relaxed.cif,0.9983431,-0.3597310299831731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuSn5PbSe9_relaxed.cif,-0.42536208,CuSn5PbSe9,2.8125,1.4670868242881878
DiffCSP-gen,formula_Dy4InSi3_relaxed.cif,-0.00019864738,-1.2463764402266121e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy4InSi3_relaxed.cif,-0.7002512,Dy4InSi3,3.8125,2.650913757556062
DiffCSP-gen,formula_Cs3H6C2O9_relaxed.cif,0.9991188,-0.5286625936762612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3H6C2O9_relaxed.cif,-1.7183619,Cs3H6C2O9,1.75,1.6085707942145413
DiffCSP-gen,formula_EuSn4_relaxed.cif,-3.0234456e-05,-5.796477072333446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuSn4_relaxed.cif,-0.31306413,EuSn4,12.0,0.0
DiffCSP-gen,formula_ErScSiRh_relaxed.cif,-0.00038386136,-0.0651378768240948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErScSiRh_relaxed.cif,-0.9405788,ErScSiRh,6.25,2.8613807855648994
DiffCSP-gen,formula_Fe4CNCl6_relaxed.cif,0.005551722,-0.8634350228957186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe4CNCl6_relaxed.cif,-0.73956954,Fe4CNCl6,2.3333333333333335,1.0274023338281626
DiffCSP-gen,formula_ErAl5_relaxed.cif,0.00016365573,-1.7312266895446582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAl5_relaxed.cif,-0.30284852,ErAl5,7.0,1.0
DiffCSP-gen,formula_EuErGaAg_relaxed.cif,-0.0012409464,-1.3192301077968758,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuErGaAg_relaxed.cif,-0.38621628,EuErGaAg,8.0,0.0
DiffCSP-gen,formula_Eu5Sn_relaxed.cif,-0.0011896789,-5.4913591768050324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu5Sn_relaxed.cif,-0.2798772,Eu5Sn,5.666666666666667,0.9428090415820634
DiffCSP-gen,formula_CuAg3SeS3_relaxed.cif,-0.00069903955,-0.1656059328193498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAg3SeS3_relaxed.cif,-0.28772032,CuAg3SeS3,3.125,0.9270248108869579
DiffCSP-gen,formula_ErZn2Pd_relaxed.cif,-0.00068420917,-1.098311339081764,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErZn2Pd_relaxed.cif,-0.5116247,ErZn2Pd,8.0,0.0
DiffCSP-gen,formula_ErZn2Hg2Se7_relaxed.cif,-0.0010894537,-1.4100309843453984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErZn2Hg2Se7_relaxed.cif,-0.79949284,ErZn2Hg2Se7,3.5,1.3844373104863459
DiffCSP-gen,formula_Fe2As3O7_relaxed.cif,0.99880326,-0.688019265269547,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe2As3O7_relaxed.cif,-1.6096627,Fe2As3O7,2.1666666666666665,1.2801909579781012
DiffCSP-gen,formula_ErSnPd_relaxed.cif,-9.0856105e-05,-0.0521869167725663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSnPd_relaxed.cif,-0.9087585,ErSnPd,6.666666666666667,2.0548046676563256
DiffCSP-gen,formula_Fe(SiRh3)2_relaxed.cif,-6.240606e-05,-0.6598662477850349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe(SiRh3)2_relaxed.cif,-0.33060846,Fe(SiRh3)2,4.888888888888889,1.852592444503674
DiffCSP-gen,formula_CsBi2OF2_relaxed.cif,0.0036410466,-1.1764649626354722,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsBi2OF2_relaxed.cif,-2.0333986,CsBi2OF2,2.6666666666666665,2.4267032964268394
DiffCSP-gen,formula_Er5BiCl12_relaxed.cif,0.999766,-0.1285662859581919,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er5BiCl12_relaxed.cif,-2.5045753,Er5BiCl12,3.111111111111111,1.286204100310025
DiffCSP-gen,formula_Cs2KYCl6_relaxed.cif,1.0003215,-1.041892980657033,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KYCl6_relaxed.cif,-2.5464702,Cs2KYCl6,4.2,4.354308211415448
DiffCSP-gen,formula_ErTl_relaxed.cif,-0.00041278452,-6.713769755316732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTl_relaxed.cif,-0.310776,ErTl,8.0,0.0
DiffCSP-gen,formula_Cs3As3(O2F5)2_relaxed.cif,1.002433,-1.137324363605546,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3As3(O2F5)2_relaxed.cif,-2.545241,Cs3As3(O2F5)2,2.35,2.2197972880423116
DiffCSP-gen,formula_CuNiBiSb_relaxed.cif,0.000633575,3.14813864558974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuNiBiSb_relaxed.cif,-0.059907377,CuNiBiSb,5.5,2.179449471770337
DiffCSP-gen,formula_Er(Ni3P2)2_relaxed.cif,-0.00082834065,-7.993671114832307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er(Ni3P2)2_relaxed.cif,-0.73545396,Er(Ni3P2)2,6.0,2.335496832484569
DiffCSP-gen,formula_Cs3LiCoSi3O10_relaxed.cif,0.99974394,-0.0658900929214518,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3LiCoSi3O10_relaxed.cif,-2.347891,Cs3LiCoSi3O10,2.3333333333333335,1.0540925533894598
DiffCSP-gen,formula_Cu3Ni2PO10_relaxed.cif,0.0007016361,-0.1803622562609814,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3Ni2PO10_relaxed.cif,-1.1354656,Cu3Ni2PO10,2.75,1.5206906325745548
DiffCSP-gen,formula_FeCo2Ni_relaxed.cif,-0.00032958388,-8.0893588928185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCo2Ni_relaxed.cif,-0.0190043,FeCo2Ni,12.0,0.0
DiffCSP-gen,formula_ErSbAu_relaxed.cif,-0.00097095966,-0.1161449481152619,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErSbAu_relaxed.cif,-0.9470929,ErSbAu,6.0,1.632993161855452
DiffCSP-gen,formula_Cu5F11_relaxed.cif,-0.0006203912,-1.1563464602643845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu5F11_relaxed.cif,-1.8045802,Cu5F11,2.6875,1.1021995055342748
DiffCSP-gen,formula_EuCd_relaxed.cif,-0.0024926662,-2.1667921352586213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuCd_relaxed.cif,-0.34001863,EuCd,8.0,0.0
DiffCSP-gen,formula_Cs2LuF4_relaxed.cif,0.9999112,-0.3861192656302388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2LuF4_relaxed.cif,-3.7202842,Cs2LuF4,2.857142857142857,1.7261494247992246
DiffCSP-gen,formula_Er2CdI4_relaxed.cif,-0.0010918751,-0.6054239379357778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2CdI4_relaxed.cif,-1.1409948,Er2CdI4,4.285714285714286,1.4846149779161804
DiffCSP-gen,formula_Cu7GeO12_relaxed.cif,-0.0012407713,-0.0257256399968558,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu7GeO12_relaxed.cif,-0.95790577,Cu7GeO12,3.15,1.0136567466356647
DiffCSP-gen,formula_Eu4Si3N7_relaxed.cif,0.0003429167,-0.0682789456663305,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu4Si3N7_relaxed.cif,-1.3218669,Eu4Si3N7,2.5714285714285716,1.049781318335648
DiffCSP-gen,formula_Dy2LuMg5_relaxed.cif,-0.00057547167,-8.62889037703573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy2LuMg5_relaxed.cif,-0.050518543,Dy2LuMg5,8.0,0.0
DiffCSP-gen,formula_CuAs3(Se2S)2_relaxed.cif,1.0002116,-0.0828612187845273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAs3(Se2S)2_relaxed.cif,-0.3009127,CuAs3(Se2S)2,2.5,0.806225774829855
DiffCSP-gen,formula_ErTe2_relaxed.cif,0.99941194,-0.0288855766708968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErTe2_relaxed.cif,-1.3190085,ErTe2,3.5833333333333335,2.4986107250941583
DiffCSP-gen,formula_Cu4BiSe9_relaxed.cif,0.0030296072,-1.7792621759836995,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4BiSe9_relaxed.cif,-0.19827409,Cu4BiSe9,3.0,1.0
DiffCSP-gen,formula_Fe(CoO2)2_relaxed.cif,0.9983711,-1.1284122198365286e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe(CoO2)2_relaxed.cif,-1.5218767,Fe(CoO2)2,4.571428571428571,0.9035079029052514
DiffCSP-gen,formula_Cu2Pb2S5_relaxed.cif,0.99972594,-0.7743710317673821,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Pb2S5_relaxed.cif,-0.63564575,Cu2Pb2S5,2.7777777777777777,1.8724777273725242
DiffCSP-gen,formula_Cs2PdSe6_relaxed.cif,0.9998863,-0.0839763163561804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2PdSe6_relaxed.cif,-0.7403208,Cs2PdSe6,2.4444444444444446,1.0657403385139377
DiffCSP-gen,formula_Eu2GaGe2Pd_relaxed.cif,0.00015380234,-2.5225342363337277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2GaGe2Pd_relaxed.cif,-0.7438737,Eu2GaGe2Pd,6.0,4.242640687119285
DiffCSP-gen,formula_Cs4LiAs2SeO10_relaxed.cif,1.0003536,-0.1473378961827101,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs4LiAs2SeO10_relaxed.cif,-1.9425042,Cs4LiAs2SeO10,2.4444444444444446,1.4614384931073228
DiffCSP-gen,formula_Dy4Bi3Te2Pt3_relaxed.cif,-0.0011636391,-6.380408863239384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy4Bi3Te2Pt3_relaxed.cif,-1.0927508,Dy4Bi3Te2Pt3,5.083333333333333,1.4976833963009524
DiffCSP-gen,formula_Er2ScAg_relaxed.cif,0.00013389811,-5.7274261181303056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2ScAg_relaxed.cif,-0.16759914,Er2ScAg,1.5,0.8660254037844386
DiffCSP-gen,formula_CsMgTcSBr6_relaxed.cif,0.9979429,-0.0671839459811363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsMgTcSBr6_relaxed.cif,-1.3453472,CsMgTcSBr6,2.0,1.3416407864998738
DiffCSP-gen,formula_Fe(Co2Ge)2_relaxed.cif,-0.0006446354,-0.0350400648295022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe(Co2Ge)2_relaxed.cif,-0.07638213,Fe(Co2Ge)2,11.714285714285714,0.4517539514526256
DiffCSP-gen,formula_FeCu2H5IO7_relaxed.cif,0.002660066,-0.0784416177034393,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCu2H5IO7_relaxed.cif,-1.1284416,FeCu2H5IO7,1.875,1.1110243021644486
DiffCSP-gen,formula_Fe(AsCl3)2_relaxed.cif,0.9980575,-0.4374085713747654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe(AsCl3)2_relaxed.cif,-1.0948598,Fe(AsCl3)2,1.6666666666666667,0.9428090415820632
DiffCSP-gen,formula_EuGeAu_relaxed.cif,0.0017416477,-0.043299096680809,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuGeAu_relaxed.cif,-0.7218034,EuGeAu,6.333333333333333,4.027681991198191
DiffCSP-gen,formula_Cu2Te(AsO5)2_relaxed.cif,-0.0013748482,-0.1470599325746059,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Te(AsO5)2_relaxed.cif,-1.3054011,Cu2Te(AsO5)2,2.4,1.0832051206181281
DiffCSP-gen,formula_Cs2YTlBr6_relaxed.cif,0.99802315,-0.0424306839098905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2YTlBr6_relaxed.cif,-2.0316556,Cs2YTlBr6,3.0,2.449489742783178
DiffCSP-gen,formula_ErMg2Au_relaxed.cif,3.627315e-05,-1.5264914205298297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErMg2Au_relaxed.cif,-0.4235418,ErMg2Au,8.0,0.0
DiffCSP-gen,formula_DyPbSe2_relaxed.cif,0.9972954,-1.055895828679757,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyPbSe2_relaxed.cif,-1.4781145,DyPbSe2,4.0,1.224744871391589
DiffCSP-gen,formula_Cs2KAlCl6_relaxed.cif,1.0001671,-0.3641879386190345,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2KAlCl6_relaxed.cif,-2.2453597,Cs2KAlCl6,4.2,4.354308211415448
DiffCSP-gen,formula_DyNiAs_relaxed.cif,-0.0013975576,-7.764043294745204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyNiAs_relaxed.cif,-1.0737201,DyNiAs,6.0,4.242640687119285
DiffCSP-gen,formula_Cs3Na2Hg3_relaxed.cif,-0.0025741234,-0.0565148340381852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3Na2Hg3_relaxed.cif,-0.26708272,Cs3Na2Hg3,4.875,1.6909686573085854
DiffCSP-gen,formula_CsRb2SbI6_relaxed.cif,0.9974389,-6.404618715075456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsRb2SbI6_relaxed.cif,-1.1997185,CsRb2SbI6,4.2,4.354308211415448
DiffCSP-gen,formula_Eu2GaCuAg5S7_relaxed.cif,0.99925256,-0.0331936669627151,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2GaCuAg5S7_relaxed.cif,-0.9057957,Eu2GaCuAg5S7,3.0,1.224744871391589
DiffCSP-gen,formula_CsIn(SO4)2_relaxed.cif,1.0007846,-0.0538415741302924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsIn(SO4)2_relaxed.cif,-2.0958836,CsIn(SO4)2,2.3333333333333335,1.9720265943665387
DiffCSP-gen,formula_Cs3BiF6_relaxed.cif,0.9999311,-1.0221602589613703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3BiF6_relaxed.cif,-2.9146905,Cs3BiF6,2.8,2.227105745132009
DiffCSP-gen,formula_CsAuBr3_relaxed.cif,0.99897826,-0.0480695625752455,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsAuBr3_relaxed.cif,-1.0036705,CsAuBr3,3.6,4.294182110716777
DiffCSP-gen,formula_Cs2V2CuN5_relaxed.cif,-0.0015808865,-1.0421567723051277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2V2CuN5_relaxed.cif,-0.40046048,Cs2V2CuN5,3.4,3.0397368307141326
DiffCSP-gen,formula_Er2O3_relaxed.cif,1.0016139,-2.276417090130839,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2O3_relaxed.cif,-4.012021,Er2O3,4.0,1.0
DiffCSP-gen,formula_CsInH3_relaxed.cif,0.99926233,-5.606880955324317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsInH3_relaxed.cif,-0.18837376,CsInH3,3.6,4.223742416388576
DiffCSP-gen,formula_CsNb2BrCl10_relaxed.cif,0.9974328,-0.4045495445063193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsNb2BrCl10_relaxed.cif,-1.7417328,CsNb2BrCl10,2.0714285714285716,1.533636468113135
DiffCSP-gen,formula_ErLuMnIr_relaxed.cif,-0.0014322288,-1.1348014072586934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErLuMnIr_relaxed.cif,-0.44779646,ErLuMnIr,8.0,0.0
DiffCSP-gen,formula_Cu2Ni2Ge5W2_relaxed.cif,0.0002578497,-0.4396900355134633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2Ni2Ge5W2_relaxed.cif,0.018666089,Cu2Ni2Ge5W2,5.454545454545454,1.304790917673393
DiffCSP-gen,formula_FeBiO4_relaxed.cif,0.9985614,-0.2108658308724179,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeBiO4_relaxed.cif,-1.3670529,FeBiO4,3.25,1.6393596310755
DiffCSP-gen,formula_DyLuAgIr_relaxed.cif,-0.0007087067,-4.828725981110456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyLuAgIr_relaxed.cif,-0.6236404,DyLuAgIr,8.0,0.0
DiffCSP-gen,formula_CsH4_relaxed.cif,0.99907446,-0.391955329404212,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH4_relaxed.cif,-0.1936667,CsH4,1.5333333333333334,0.9568466729604883
DiffCSP-gen,formula_CuSiNi2_relaxed.cif,0.0001790151,-1.341023840076979e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuSiNi2_relaxed.cif,-0.3709945,CuSiNi2,8.0,0.0
DiffCSP-gen,formula_ErInAgGe2_relaxed.cif,-0.00013639405,-2.19334161049474,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErInAgGe2_relaxed.cif,-0.34567288,ErInAgGe2,4.4,2.244994432064365
DiffCSP-gen,formula_Eu3Cl4_relaxed.cif,1.0007572,-0.020499628829595,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3Cl4_relaxed.cif,-2.5325096,Eu3Cl4,5.071428571428571,0.703489842985436
DiffCSP-gen,formula_ErLuZn2_relaxed.cif,-0.0019100904,-0.8988764269647987,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErLuZn2_relaxed.cif,-0.32024795,ErLuZn2,7.0,2.0
DiffCSP-gen,formula_Cu2I5_relaxed.cif,0.005420439,-0.1004961336157595,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu2I5_relaxed.cif,-0.372505,Cu2I5,2.5714285714285716,1.3997084244475304
DiffCSP-gen,formula_CsK7_relaxed.cif,-0.004130371,-0.4503369596613365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsK7_relaxed.cif,0.030589283,CsK7,8.0,0.0
DiffCSP-gen,formula_CsRb2AlBr6_relaxed.cif,0.99786294,-0.6417681927963275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsRb2AlBr6_relaxed.cif,-1.8748758,CsRb2AlBr6,3.0,2.449489742783178
DiffCSP-gen,formula_Dy(MnP)2_relaxed.cif,-0.0008071214,-6.1784824842545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(MnP)2_relaxed.cif,-0.93238604,Dy(MnP)2,6.4,4.800000000000001
DiffCSP-gen,formula_Eu2Cr3Ga4Cu2Pd_relaxed.cif,-0.00099843,-0.0120877390064913,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2Cr3Ga4Cu2Pd_relaxed.cif,-0.30085358,Eu2Cr3Ga4Cu2Pd,6.333333333333333,3.2998316455372216
DiffCSP-gen,formula_Cu4SnBi_relaxed.cif,-0.00047670305,-3.5320590855264365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu4SnBi_relaxed.cif,0.099166065,Cu4SnBi,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CsTaN2_relaxed.cif,0.99897134,-1.0946005810236477,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsTaN2_relaxed.cif,-0.95236874,CsTaN2,3.5,2.692582403567252
DiffCSP-gen,formula_Eu2B3S2_relaxed.cif,-0.0009353161,-0.0253639156703633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2B3S2_relaxed.cif,-1.3871638,Eu2B3S2,4.785714285714286,2.4546914682056546
DiffCSP-gen,formula_Eu2CdSn_relaxed.cif,-0.0016629361,-3.158875058811356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2CdSn_relaxed.cif,-0.56152475,Eu2CdSn,8.0,0.0
DiffCSP-gen,formula_Cu3W2OF12_relaxed.cif,1.0021219,-0.2315745691846623,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3W2OF12_relaxed.cif,-2.2476523,Cu3W2OF12,1.9444444444444444,1.1290223018278651
DiffCSP-gen,formula_Cs2TlSiS6_relaxed.cif,1.0006099,-0.4827427758565561,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2TlSiS6_relaxed.cif,-1.0451504,Cs2TlSiS6,2.4,1.854723699099141
DiffCSP-gen,formula_Dy(MgSi)2_relaxed.cif,-0.00061393157,-1.4719427151547417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(MgSi)2_relaxed.cif,-0.41039467,Dy(MgSi)2,5.6,1.3564659966250536
DiffCSP-gen,formula_Dy(GePd)2_relaxed.cif,-0.0002238974,-1.019682008782907e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(GePd)2_relaxed.cif,-0.79803634,Dy(GePd)2,6.8,4.621688003316537
DiffCSP-gen,formula_CuAgPtF6_relaxed.cif,-0.0053760856,-0.1395887481435153,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAgPtF6_relaxed.cif,-1.6206613,CuAgPtF6,2.888888888888889,1.852592444503674
DiffCSP-gen,formula_Er2(ScBr5)3_relaxed.cif,0.9975283,-0.4880535276033055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er2(ScBr5)3_relaxed.cif,-2.0140738,Er2(ScBr5)3,2.4,1.3928388277184116
DiffCSP-gen,formula_CsLiCl3_relaxed.cif,0.99801326,-0.4440645858013456,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsLiCl3_relaxed.cif,-2.0543106,CsLiCl3,4.8,3.919183588453085
DiffCSP-gen,formula_CuGe4O9_relaxed.cif,0.9985094,-0.2489066555737975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuGe4O9_relaxed.cif,-1.8402156,CuGe4O9,2.642857142857143,0.9715336077668174
DiffCSP-gen,formula_CuPt2RhO6_relaxed.cif,0.9995378,-2.364776925436767e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuPt2RhO6_relaxed.cif,-1.0018783,CuPt2RhO6,3.4,1.8547236990991407
DiffCSP-gen,formula_Eu4Au2O7_relaxed.cif,-0.0026688054,-0.0958209340457053,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu4Au2O7_relaxed.cif,-2.477695,Eu4Au2O7,2.6923076923076925,1.4349813927828945
DiffCSP-gen,formula_Cs2LiCaF6_relaxed.cif,-0.00019373,-1.4550484672902633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2LiCaF6_relaxed.cif,-3.18401,Cs2LiCaF6,4.8,3.919183588453085
DiffCSP-gen,formula_DyCuSn_relaxed.cif,0.00025707483,-9.835770793772661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyCuSn_relaxed.cif,-0.6019882,DyCuSn,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_Cu5Br8_relaxed.cif,-0.00044491515,-6.858578717368176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu5Br8_relaxed.cif,-0.35880828,Cu5Br8,3.076923076923077,0.8284868934053083
DiffCSP-gen,formula_CuSiAgS5_relaxed.cif,1.000712,-0.0643310880084225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuSiAgS5_relaxed.cif,-0.6202822,CuSiAgS5,2.25,1.0897247358851685
DiffCSP-gen,formula_CsKPb2F6_relaxed.cif,0.9983238,-0.2599175696658966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsKPb2F6_relaxed.cif,-2.8078036,CsKPb2F6,3.3,1.9519221295943134
DiffCSP-gen,formula_Fe3Ni_relaxed.cif,-0.0005196072,-1.1164754414011638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3Ni_relaxed.cif,-0.03485024,Fe3Ni,8.0,0.0
DiffCSP-gen,formula_Fe3WO8_relaxed.cif,0.008832168,-0.7129969576720904,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3WO8_relaxed.cif,-1.7673082,Fe3WO8,3.0833333333333335,1.2555432644432802
DiffCSP-gen,formula_DyIn(Co2Ni5)2_relaxed.cif,-0.00013303757,-1.188363310124992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyIn(Co2Ni5)2_relaxed.cif,-0.106031984,DyIn(Co2Ni5)2,8.75,1.75
DiffCSP-gen,formula_Dy(AlGe)2_relaxed.cif,-0.0007058382,-1.572612173558681e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy(AlGe)2_relaxed.cif,-0.49213293,Dy(AlGe)2,4.4,0.7999999999999999
DiffCSP-gen,formula_Eu5(Al6Fe)2_relaxed.cif,9.591505e-05,-0.0077251876083539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu5(Al6Fe)2_relaxed.cif,-0.34394288,Eu5(Al6Fe)2,5.631578947368421,3.758646541338342
DiffCSP-gen,formula_DyGaSb_relaxed.cif,-0.001123514,-0.6974343543294734,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyGaSb_relaxed.cif,-0.8569304,DyGaSb,4.0,1.4142135623730951
DiffCSP-gen,formula_CuNi2B_relaxed.cif,-0.0011378378,-1.1658274215985125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuNi2B_relaxed.cif,-0.18742567,CuNi2B,4.0,2.345207879911715
DiffCSP-gen,formula_Cs5(Hg2S3)2_relaxed.cif,1.0004736,-0.3089854306480797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs5(Hg2S3)2_relaxed.cif,-0.9476396,Cs5(Hg2S3)2,2.3333333333333335,1.1925695879998877
DiffCSP-gen,formula_Cs3TeO4_relaxed.cif,1.0003822,-0.2858388396776494,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3TeO4_relaxed.cif,-1.8151894,Cs3TeO4,2.5,1.5811388300841898
DiffCSP-gen,formula_ErAl2ZnNi4Ge5_relaxed.cif,-0.00032859296,-0.0472701592459623,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAl2ZnNi4Ge5_relaxed.cif,-0.4488088,ErAl2ZnNi4Ge5,8.153846153846153,1.4058205294228512
DiffCSP-gen,formula_Er(SiAg)2_relaxed.cif,-0.00043708086,-0.8107521302033683,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er(SiAg)2_relaxed.cif,-0.34901452,Er(SiAg)2,4.4,0.7999999999999999
DiffCSP-gen,formula_ErZn2_relaxed.cif,-0.0018447451,-0.2993228310824634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErZn2_relaxed.cif,-0.36662686,ErZn2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_EuMg3Ni_relaxed.cif,0.00016994774,-9.92644373027309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuMg3Ni_relaxed.cif,-0.18277831,EuMg3Ni,3.6,1.7435595774162693
DiffCSP-gen,formula_DyFe2GeC_relaxed.cif,0.00084687024,-1.189684843921308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyFe2GeC_relaxed.cif,-0.39938098,DyFe2GeC,2.8,1.9390719429665317
DiffCSP-gen,formula_Cs3B4C3O10_relaxed.cif,1.0001385,-0.6027138318091151,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3B4C3O10_relaxed.cif,-2.1169443,Cs3B4C3O10,1.85,0.653834841531101
DiffCSP-gen,formula_Er3Al2SiPt3_relaxed.cif,-0.00018564612,-1.823769936760858,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er3Al2SiPt3_relaxed.cif,-1.179956,Er3Al2SiPt3,6.0,4.242640687119285
DiffCSP-gen,formula_EuAl2AsP_relaxed.cif,0.9978939,-0.0492419620975226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuAl2AsP_relaxed.cif,-0.7496675,EuAl2AsP,4.0,1.0954451150103321
DiffCSP-gen,formula_Cu7Ag2S7_relaxed.cif,0.96863234,-0.0410693766048903,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu7Ag2S7_relaxed.cif,-0.3923347,Cu7Ag2S7,3.625,0.6959705453537527
DiffCSP-gen,formula_ErNi2B2C_relaxed.cif,-0.0009855181,-2.276791132077116e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErNi2B2C_relaxed.cif,-0.51913804,ErNi2B2C,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_Cs4NaMnSb2F12_relaxed.cif,1.0011439,-0.5043366126889824,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs4NaMnSb2F12_relaxed.cif,-2.863067,Cs4NaMnSb2F12,2.7,1.7916472867168916
DiffCSP-gen,formula_DyYW4_relaxed.cif,0.00033843145,-5.286372202641808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyYW4_relaxed.cif,0.07383634,DyYW4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Cs2SbI6_relaxed.cif,1.000235,-5.410102896092463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2SbI6_relaxed.cif,-1.0019685,Cs2SbI6,4.0,4.546060565661952
DiffCSP-gen,formula_DyLuBiClO4_relaxed.cif,0.99768674,-1.5034419525703706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyLuBiClO4_relaxed.cif,-3.1363628,DyLuBiClO4,5.0,1.7320508075688772
DiffCSP-gen,formula_ErNpSn8_relaxed.cif,0.00086732954,-0.0076168772195518,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErNpSn8_relaxed.cif,-0.2088485,ErNpSn8,11.4,0.66332495807108
DiffCSP-gen,formula_Dy3(CuAs)5_relaxed.cif,-0.00072025135,-0.0372935723189416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy3(CuAs)5_relaxed.cif,-0.7065644,Dy3(CuAs)5,5.076923076923077,2.302558391860887
DiffCSP-gen,formula_ErLu_relaxed.cif,-0.00060871616,-4.6834944178388736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErLu_relaxed.cif,0.0064481497,ErLu,12.0,0.0
DiffCSP-gen,formula_ErAsRh_relaxed.cif,-0.0010896437,-8.952445454632424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErAsRh_relaxed.cif,-1.156927,ErAsRh,6.666666666666667,2.0548046676563256
DiffCSP-gen,formula_Fe3CoSi2_relaxed.cif,-0.00019722432,-6.415240150773683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3CoSi2_relaxed.cif,-0.35957748,Fe3CoSi2,8.0,0.0
DiffCSP-gen,formula_Dy3Mn2NiSn3_relaxed.cif,-0.0006381124,-5.769877618184346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy3Mn2NiSn3_relaxed.cif,-0.42864236,Dy3Mn2NiSn3,6.0,2.160246899469287
DiffCSP-gen,formula_CsCaF3_relaxed.cif,1.0000561,-1.3768446210099445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsCaF3_relaxed.cif,-3.7492619,CsCaF3,4.8,3.919183588453085
DiffCSP-gen,formula_ErCu5O6_relaxed.cif,-0.0026017018,-0.6941492015410254,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErCu5O6_relaxed.cif,-1.4689217,ErCu5O6,3.0833333333333335,1.1873172373979173
DiffCSP-gen,formula_EuBS4_relaxed.cif,1.0001875,-0.4865531714610449,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuBS4_relaxed.cif,-1.3558491,EuBS4,2.0,1.5275252316519468
DiffCSP-gen,formula_CsMgSeS_relaxed.cif,0.94163454,-0.1206317529029728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsMgSeS_relaxed.cif,-1.3884215,CsMgSeS,4.5,1.5
DiffCSP-gen,formula_Cs3SbF6_relaxed.cif,1.0018113,-0.1767055064074534,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3SbF6_relaxed.cif,-2.918478,Cs3SbF6,2.7,2.238302928559939
DiffCSP-gen,formula_Er5Sn4_relaxed.cif,0.0005088635,-7.806461899280248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er5Sn4_relaxed.cif,-0.7021848,Er5Sn4,6.444444444444445,1.1653431646335017
DiffCSP-gen,formula_Cu3OF5_relaxed.cif,-0.0018415377,5.58566264348273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3OF5_relaxed.cif,-1.6363524,Cu3OF5,2.888888888888889,1.0999438818457405
DiffCSP-gen,formula_Eu5Ge11Ru4_relaxed.cif,7.967651e-05,-3.4758358974486234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu5Ge11Ru4_relaxed.cif,-0.5693001,Eu5Ge11Ru4,5.05,2.3764469276632285
DiffCSP-gen,formula_DyPt3_relaxed.cif,-0.0014329255,-6.952686957237248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyPt3_relaxed.cif,-0.99892795,DyPt3,8.25,2.680951323690902
DiffCSP-gen,formula_DyFe2Cu(SiPb2)4_relaxed.cif,-0.0015053973,-0.0087301189517881,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyFe2Cu(SiPb2)4_relaxed.cif,-0.017616764,DyFe2Cu(SiPb2)4,2.75,1.14564392373896
DiffCSP-gen,formula_ErLuAl2_relaxed.cif,0.00012335181,-3.699368165055365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErLuAl2_relaxed.cif,-0.37942225,ErLuAl2,8.0,0.0
DiffCSP-gen,formula_Eu6InO11_relaxed.cif,-0.0032680929,-0.0242174784290123,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu6InO11_relaxed.cif,-2.8277102,Eu6InO11,4.0,1.7950549357115013
DiffCSP-gen,formula_Cs2ZnH6O7_relaxed.cif,0.999038,-0.6625358556388873,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2ZnH6O7_relaxed.cif,-1.3921634,Cs2ZnH6O7,2.125,1.6909686573085854
DiffCSP-gen,formula_Eu4MnCuBiO9_relaxed.cif,-0.0019314401,-0.3356328046166366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu4MnCuBiO9_relaxed.cif,-2.570494,Eu4MnCuBiO9,3.0,1.6583123951777
DiffCSP-gen,formula_DyZrGe6_relaxed.cif,-0.0009924769,-0.1054096166937247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyZrGe6_relaxed.cif,-0.45003584,DyZrGe6,6.75,1.984313483298443
DiffCSP-gen,formula_ErMgZn2_relaxed.cif,-0.0015175007,-8.067696474345674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErMgZn2_relaxed.cif,-0.30865178,ErMgZn2,8.0,0.0
DiffCSP-gen,formula_CuNiF6_relaxed.cif,-0.00076144934,-1.2606756744286734e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuNiF6_relaxed.cif,-1.7254994,CuNiF6,3.0,1.7320508075688772
DiffCSP-gen,formula_Er5AgSe8_relaxed.cif,1.0002104,-0.1028454338163785,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er5AgSe8_relaxed.cif,-1.8352747,Er5AgSe8,4.857142857142857,1.0594569267279519
DiffCSP-gen,formula_Cs3As2P(HO5)2_relaxed.cif,1.0007614,-0.3665253446052084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs3As2P(HO5)2_relaxed.cif,-2.074106,Cs3As2P(HO5)2,2.388888888888889,1.7042068500197742
DiffCSP-gen,formula_DyPb2_relaxed.cif,-0.0009703785,-4.3607856030494215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyPb2_relaxed.cif,-0.37380743,DyPb2,12.0,0.0
DiffCSP-gen,formula_EuBiSe5O13_relaxed.cif,0.0004981272,-0.5076065199747709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuBiSe5O13_relaxed.cif,-1.5573915,EuBiSe5O13,1.8,1.2884098726725126
DiffCSP-gen,formula_Er8GePAu2_relaxed.cif,-0.0008707717,-5.6743280629198384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Er8GePAu2_relaxed.cif,-0.74801075,Er8GePAu2,5.333333333333333,2.1343747458109497
DiffCSP-gen,formula_Eu(CuAs)2_relaxed.cif,-0.00036529824,-0.9593139678297016,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(CuAs)2_relaxed.cif,-0.598406,Eu(CuAs)2,6.8,4.621688003316537
DiffCSP-gen,formula_Eu3GdCu2SnAs3_relaxed.cif,5.7950616e-05,-2.0887075704777107,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu3GdCu2SnAs3_relaxed.cif,-1.0221843,Eu3GdCu2SnAs3,5.7,2.491987158875422
DiffCSP-gen,formula_EuSi5_relaxed.cif,0.00011307746,-2.4795071837042992,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuSi5_relaxed.cif,-0.10121895,EuSi5,4.833333333333333,3.337497399083465
DiffCSP-gen,formula_CsH4O3_relaxed.cif,0.9985497,-0.0559378385948961,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH4O3_relaxed.cif,-1.4775339,CsH4O3,2.125,2.6190408549696205
DiffCSP-gen,formula_CuSe_relaxed.cif,-0.00058694184,-0.1344427133373131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuSe_relaxed.cif,-0.33874702,CuSe,4.0,0.0
DiffCSP-gen,formula_Eu(Sn2Au)3_relaxed.cif,0.0013245568,-0.0290766044804615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(Sn2Au)3_relaxed.cif,-0.33046284,Eu(Sn2Au)3,4.3,2.238302928559939
DiffCSP-gen,formula_DyFe9_relaxed.cif,-0.0010864213,-1.480109472203709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyFe9_relaxed.cif,-0.035204247,DyFe9,7.3,2.238302928559939
DiffCSP-gen,formula_Eu(CoP)2_relaxed.cif,-0.0008836165,-1.2186760786820458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(CoP)2_relaxed.cif,-0.9103583,Eu(CoP)2,6.4,4.800000000000001
DiffCSP-gen,formula_Cs5Fe(CF6)2_relaxed.cif,1.000803,-0.1721258800908397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs5Fe(CF6)2_relaxed.cif,-2.5772092,Cs5Fe(CF6)2,2.15,1.388344337691482
DiffCSP-gen,formula_CuNiMoIr_relaxed.cif,-0.0014974549,-0.937684802175512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuNiMoIr_relaxed.cif,-0.12502441,CuNiMoIr,12.0,0.0
DiffCSP-gen,formula_Cu6BiTe(ClO3)2_relaxed.cif,-9.926781e-05,-0.046631620430178,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu6BiTe(ClO3)2_relaxed.cif,-0.9764401,Cu6BiTe(ClO3)2,2.375,0.8569568250501305
DiffCSP-gen,formula_CuAgGe2BiS4_relaxed.cif,0.999115,-0.1300536290766731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CuAgGe2BiS4_relaxed.cif,-0.53738284,CuAgGe2BiS4,2.888888888888889,0.7370277311900889
DiffCSP-gen,formula_Cs2PdCl6_relaxed.cif,1.0031602,-1.520196894023943e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs2PdCl6_relaxed.cif,-1.6262196,Cs2PdCl6,4.0,4.546060565661952
DiffCSP-gen,formula_EuMgAl3Ni_relaxed.cif,4.52213e-05,-1.018448071022216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuMgAl3Ni_relaxed.cif,-0.39695364,EuMgAl3Ni,8.0,4.47213595499958
DiffCSP-gen,formula_Eu(SiAu)2_relaxed.cif,0.0024525896,-7.80456415920655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu(SiAu)2_relaxed.cif,-0.5366895,Eu(SiAu)2,5.2,5.5641710972974225
DiffCSP-gen,formula_DyCu_relaxed.cif,-0.00059569627,-0.3786118589900977,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyCu_relaxed.cif,-0.2265431,DyCu,8.0,0.0
DiffCSP-gen,formula_Cs4(TeCl3)3_relaxed.cif,1.001513,-0.078505199718071,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs4(TeCl3)3_relaxed.cif,-1.5796863,Cs4(TeCl3)3,2.6875,2.171369095755026
DiffCSP-gen,formula_Cs5TlZnH(Br4O)2_relaxed.cif,0.99814236,-0.0876432599452538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs5TlZnH(Br4O)2_relaxed.cif,-1.5710775,Cs5TlZnH(Br4O)2,2.2777777777777777,2.022252747022366
DiffCSP-gen,formula_DyAl2_relaxed.cif,0.0002014488,-4.5845495078369044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyAl2_relaxed.cif,-0.5224373,DyAl2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Dy5ZrO8_relaxed.cif,0.99962616,-0.0421598533658463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Dy5ZrO8_relaxed.cif,-3.6253834,Dy5ZrO8,4.0,1.0690449676496976
DiffCSP-gen,formula_CsK2TmF6_relaxed.cif,0.9995601,-1.18092049998937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsK2TmF6_relaxed.cif,-3.6183705,CsK2TmF6,2.6,2.1071307505705477
DiffCSP-gen,formula_DySe2_relaxed.cif,-0.003938906,-0.7696629240491994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DySe2_relaxed.cif,-1.5886346,DySe2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_ErH2SeO5_relaxed.cif,0.99924743,-0.6877165037251384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErH2SeO5_relaxed.cif,-2.096046,ErH2SeO5,1.8888888888888888,1.6629588385661962
DiffCSP-gen,formula_FeCo3Sn5_relaxed.cif,0.0006657429,-1.1464703605493325,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeCo3Sn5_relaxed.cif,-0.0025513172,FeCo3Sn5,5.111111111111111,2.9038076323048845
DiffCSP-gen,formula_Cu6Ag3O4F7_relaxed.cif,-0.0006543547,-0.0222306993324346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu6Ag3O4F7_relaxed.cif,-1.2865136,Cu6Ag3O4F7,2.7,0.9539392014169458
DiffCSP-gen,formula_FeGe2_relaxed.cif,0.0011472479,-8.736096628364504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_FeGe2_relaxed.cif,0.029499665,FeGe2,4.0,1.4142135623730951
DiffCSP-gen,formula_Cu(Bi2O3)2_relaxed.cif,0.99753773,-2.054154171075074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu(Bi2O3)2_relaxed.cif,-1.3025224,Cu(Bi2O3)2,2.5454545454545454,0.7820295697311479
DiffCSP-gen,formula_Cs8TlBr11_relaxed.cif,0.99846935,-1.1537599394037887,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cs8TlBr11_relaxed.cif,-1.7896303,Cs8TlBr11,4.85,1.904599695474091
DiffCSP-gen,formula_Eu2GaNi2_relaxed.cif,-0.0019194447,-8.161856691401083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu2GaNi2_relaxed.cif,-0.4281952,Eu2GaNi2,5.6,1.9595917942265424
DiffCSP-gen,formula_CsH9CN4O_relaxed.cif,0.9990057,-1.1972969546888907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsH9CN4O_relaxed.cif,-0.6596725,CsH9CN4O,1.5625,0.998044963916957
DiffCSP-gen,formula_Cu3GeO6_relaxed.cif,-0.0011499189,-0.0616374651323267,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3GeO6_relaxed.cif,-1.2172277,Cu3GeO6,3.3,1.1
DiffCSP-gen,formula_DyMg_relaxed.cif,-0.0001651682,-9.362596924210188e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_DyMg_relaxed.cif,-0.058338538,DyMg,8.0,0.0
DiffCSP-gen,formula_Eu4VFe2IrO12_relaxed.cif,-0.0037553906,-1.255586933022917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Eu4VFe2IrO12_relaxed.cif,-2.6325445,Eu4VFe2IrO12,3.5,1.857417562100671
DiffCSP-gen,formula_EuS_relaxed.cif,-0.0016603619,-1.2210386194825986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_EuS_relaxed.cif,-2.3292813,EuS,6.0,0.0
DiffCSP-gen,formula_CsAgH5O2_relaxed.cif,0.9984331,-0.2603801442829567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_CsAgH5O2_relaxed.cif,-0.8869573,CsAgH5O2,2.0555555555555554,1.8400550179643549
DiffCSP-gen,formula_ErZn_relaxed.cif,-0.0014188588,-3.0400003532263446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_ErZn_relaxed.cif,-0.33869624,ErZn,8.0,0.0
DiffCSP-gen,formula_Cu3Mo4_relaxed.cif,-0.0003576167,-5.0681600990285226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Cu3Mo4_relaxed.cif,0.05332221,Cu3Mo4,8.857142857142858,0.34992710611188255
DiffCSP-gen,formula_Fe3WO7F_relaxed.cif,0.99996686,-0.5286462618440313,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part2/formula_Fe3WO7F_relaxed.cif,-1.9025824,Fe3WO7F,3.0833333333333335,1.0374916331657276
DiffCSP-gen,formula_K2MgSnSeS2_relaxed.cif,1.0017998,-0.0858023306820694,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2MgSnSeS2_relaxed.cif,-1.3105685,K2MgSnSeS2,3.142857142857143,0.9897433186107869
DiffCSP-gen,formula_KMg(SiS3)2_relaxed.cif,1.000003,-0.0841882771594024,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMg(SiS3)2_relaxed.cif,-1.266929,KMg(SiS3)2,2.5,1.5
DiffCSP-gen,formula_K4NaH7O4_relaxed.cif,0.9992465,-0.2197361453195678,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4NaH7O4_relaxed.cif,-1.2571193,K4NaH7O4,2.25,1.7853571071357126
DiffCSP-gen,formula_K2P3_relaxed.cif,0.99831426,-0.160627654450789,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2P3_relaxed.cif,-0.4625497,K2P3,3.0,1.4832396974191326
DiffCSP-gen,formula_KTmSe2_relaxed.cif,0.9998729,-4.4199302159753234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTmSe2_relaxed.cif,-1.924547,KTmSe2,4.5,1.5
DiffCSP-gen,formula_KSm2Mg(MnGe)2_relaxed.cif,-0.0016090088,-0.0784540349711369,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSm2Mg(MnGe)2_relaxed.cif,-0.3421452,KSm2Mg(MnGe)2,5.25,2.5860201081971503
DiffCSP-gen,formula_K4(CuO)5_relaxed.cif,0.016375829,-0.0619091167790685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4(CuO)5_relaxed.cif,-1.1625886,K4(CuO)5,2.5,0.6267831705280087
DiffCSP-gen,formula_K2V6N10OF_relaxed.cif,0.9985374,-1.7434239635791715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2V6N10OF_relaxed.cif,-0.84984195,K2V6N10OF,2.15,1.061838029079765
DiffCSP-gen,formula_La2MnCu3(SnSe6)2_relaxed.cif,0.99865866,-1.19423586819981,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2MnCu3(SnSe6)2_relaxed.cif,-0.9474572,La2MnCu3(SnSe6)2,3.3,2.027313493271329
DiffCSP-gen,formula_K2NaInCl5_relaxed.cif,1.0005097,-3.99321495850209,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaInCl5_relaxed.cif,-1.9889481,K2NaInCl5,3.5555555555555554,1.7708197167232473
DiffCSP-gen,formula_InPbS2_relaxed.cif,0.99569273,-0.5368834311760435,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InPbS2_relaxed.cif,-0.8293115,InPbS2,3.75,1.299038105676658
DiffCSP-gen,formula_K2TeO5_relaxed.cif,0.9979557,-1.2495311817817476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TeO5_relaxed.cif,-1.4808915,K2TeO5,2.0,1.3228756555322954
DiffCSP-gen,formula_K4H6O5_relaxed.cif,1.0002161,-0.1985058409347621,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4H6O5_relaxed.cif,-1.5819417,K4H6O5,2.3333333333333335,2.1499353995462798
DiffCSP-gen,formula_K2Yb3EuBiSe6S_relaxed.cif,0.9992361,-0.0317595532842751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Yb3EuBiSe6S_relaxed.cif,-1.700693,K2Yb3EuBiSe6S,4.357142857142857,1.287696884094282
DiffCSP-gen,formula_KLiGa3SiS8_relaxed.cif,1.0012532,-0.0978573351964322,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiGa3SiS8_relaxed.cif,-1.1892405,KLiGa3SiS8,2.7857142857142856,1.0126747770541304
DiffCSP-gen,formula_La2Cd3SnAu_relaxed.cif,0.00027949363,-0.0458413992008761,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Cd3SnAu_relaxed.cif,-0.57021177,La2Cd3SnAu,6.285714285714286,1.577908716741037
DiffCSP-gen,formula_LaClO_relaxed.cif,0.9973016,-0.8256763698650931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaClO_relaxed.cif,-3.5637345,LaClO,7.0,4.242640687119285
DiffCSP-gen,formula_La2AlSi2Pd_relaxed.cif,-4.5645982e-05,-0.0900485672717248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2AlSi2Pd_relaxed.cif,-0.8631451,La2AlSi2Pd,6.0,4.242640687119285
DiffCSP-gen,formula_KTmO2_relaxed.cif,0.99873614,-1.510068526179232e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTmO2_relaxed.cif,-3.1893451,KTmO2,4.5,1.5
DiffCSP-gen,formula_LaCuSb_relaxed.cif,8.735061e-05,-9.527793316806172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCuSb_relaxed.cif,-0.8900057,LaCuSb,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_KCa2GdZrBiSeS5_relaxed.cif,0.9991424,-0.5230821827664764,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCa2GdZrBiSeS5_relaxed.cif,-1.9339007,KCa2GdZrBiSeS5,4.333333333333333,1.3743685418725538
DiffCSP-gen,formula_La2CuO4_relaxed.cif,-0.0005011782,-0.8547796700598556,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2CuO4_relaxed.cif,-3.0173392,La2CuO4,3.4285714285714284,0.9035079029052513
DiffCSP-gen,formula_K4ICl5_relaxed.cif,1.001065,-0.1299955469626865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4ICl5_relaxed.cif,-1.9263372,K4ICl5,3.65,1.620956507744733
DiffCSP-gen,formula_La2Ti2Cu5Pt6_relaxed.cif,-0.0009810477,-0.4550605187355898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Ti2Cu5Pt6_relaxed.cif,-0.64582103,La2Ti2Cu5Pt6,7.066666666666666,3.2754982657435323
DiffCSP-gen,formula_KSr2MgNiF7_relaxed.cif,1.0000235,-2.4443338116751043,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSr2MgNiF7_relaxed.cif,-3.3604312,KSr2MgNiF7,3.3333333333333335,2.0138409955990952
DiffCSP-gen,formula_La2Sn3_relaxed.cif,0.00046293065,-0.5992770797506953,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Sn3_relaxed.cif,-0.756282,La2Sn3,5.2,2.3151673805580453
DiffCSP-gen,formula_K2ZnGe3_relaxed.cif,-0.002608396,-0.1246825621379853,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ZnGe3_relaxed.cif,-0.14081118,K2ZnGe3,6.0,0.816496580927726
DiffCSP-gen,formula_KLiTi3AuO6_relaxed.cif,0.0015340075,-1.3034918936066804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiTi3AuO6_relaxed.cif,-2.7655373,KLiTi3AuO6,3.5,1.5545631755148024
DiffCSP-gen,formula_KBiTeO_relaxed.cif,0.9989598,-0.6400838847605601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBiTeO_relaxed.cif,-1.2351696,KBiTeO,2.0,0.7071067811865476
DiffCSP-gen,formula_KBa2NaLi2SnF12_relaxed.cif,1.0013264,-0.7329638984531468,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBa2NaLi2SnF12_relaxed.cif,-3.3368123,KBa2NaLi2SnF12,2.473684210526316,1.9020327367992267
DiffCSP-gen,formula_La2Tl3CuO2_relaxed.cif,-0.0024070144,-4.139236211499294,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Tl3CuO2_relaxed.cif,-1.4038496,La2Tl3CuO2,4.75,2.384848003542364
DiffCSP-gen,formula_K2ScAuBr6_relaxed.cif,0.99836576,-0.2537349020517744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ScAuBr6_relaxed.cif,-1.8162276,K2ScAuBr6,2.4,1.9595917942265424
DiffCSP-gen,formula_K3As_relaxed.cif,0.99619055,-0.7741749843301156,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3As_relaxed.cif,-0.27323973,K3As,5.5,1.6583123951777
DiffCSP-gen,formula_K2Cu3S5_relaxed.cif,1.0014054,-0.0949931706338299,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Cu3S5_relaxed.cif,-0.80798864,K2Cu3S5,3.7,1.9519221295943134
DiffCSP-gen,formula_LaMnSe_relaxed.cif,-0.00020284951,-1.1335517826493765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMnSe_relaxed.cif,-1.0103947,LaMnSe,6.666666666666667,1.8856180831641267
DiffCSP-gen,formula_KH2O3_relaxed.cif,0.9999275,-1.5475347009207974,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KH2O3_relaxed.cif,-1.28744,KH2O3,2.25,2.384848003542364
DiffCSP-gen,formula_KEu2Zn(CoO4)2_relaxed.cif,-0.0021743625,-0.2604527922206264,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KEu2Zn(CoO4)2_relaxed.cif,-2.0837734,KEu2Zn(CoO4)2,2.9285714285714284,1.6675167899898216
DiffCSP-gen,formula_KEu3(CO3)4_relaxed.cif,0.00019221008,-0.0774057412387681,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KEu3(CO3)4_relaxed.cif,-2.566328,KEu3(CO3)4,2.65,2.43464576478797
DiffCSP-gen,formula_KNa(SnO3)2_relaxed.cif,0.0077982247,-1.6171636189971474,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa(SnO3)2_relaxed.cif,-1.8314322,KNa(SnO3)2,3.8,2.2715633383201097
DiffCSP-gen,formula_KMn2MoO5_relaxed.cif,0.00030212477,-3.018223135327513,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMn2MoO5_relaxed.cif,-1.9325635,KMn2MoO5,4.0,1.8257418583505538
DiffCSP-gen,formula_KEuS2_relaxed.cif,-0.0011750981,-9.286843981599636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KEuS2_relaxed.cif,-1.7383064,KEuS2,4.5,1.5
DiffCSP-gen,formula_K3LiV2BiCl2O5_relaxed.cif,0.99774444,-0.1516363218538769,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3LiV2BiCl2O5_relaxed.cif,-2.1541686,K3LiV2BiCl2O5,3.142857142857143,1.6842608746502281
DiffCSP-gen,formula_La2CoNi5SnGe7Pt4_relaxed.cif,9.002164e-05,-0.0667667815867369,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2CoNi5SnGe7Pt4_relaxed.cif,-0.5506215,La2CoNi5SnGe7Pt4,5.1,1.8138357147217055
DiffCSP-gen,formula_La4BiI9_relaxed.cif,0.0020478033,-0.4190960994063603,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4BiI9_relaxed.cif,-1.5003983,La4BiI9,3.2142857142857144,1.739399380269417
DiffCSP-gen,formula_LaCu4Ni_relaxed.cif,-3.094971e-05,-2.3193008435391373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCu4Ni_relaxed.cif,-0.2169102,LaCu4Ni,7.0,1.0
DiffCSP-gen,formula_KSr_relaxed.cif,-0.0046153814,-1.4272650279705117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSr_relaxed.cif,-0.08273627,KSr,12.0,0.0
DiffCSP-gen,formula_InO2_relaxed.cif,0.99410975,-1.3170147216105054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InO2_relaxed.cif,-1.6226976,InO2,4.0,1.4142135623730951
DiffCSP-gen,formula_LaCeTe4_relaxed.cif,0.0012632608,-0.5643785206403851,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCeTe4_relaxed.cif,-1.5306897,LaCeTe4,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_KSrP2O5_relaxed.cif,1.0005451,-1.1247459242855462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSrP2O5_relaxed.cif,-2.7597353,KSrP2O5,2.2222222222222223,1.314684396244359
DiffCSP-gen,formula_LaI2_relaxed.cif,0.0004979968,-0.2397910541491897,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaI2_relaxed.cif,-1.3513044,LaI2,3.7777777777777777,1.547598697464902
DiffCSP-gen,formula_KNO_relaxed.cif,-0.0005877316,-2.810953076459917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNO_relaxed.cif,-0.70139277,KNO,3.3333333333333335,3.2998316455372216
DiffCSP-gen,formula_K3Mn4F11_relaxed.cif,1.0000517,-0.3728479508939045,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Mn4F11_relaxed.cif,-2.9823284,K3Mn4F11,3.388888888888889,1.7993483045224052
DiffCSP-gen,formula_La2MgGe2_relaxed.cif,-0.001278989,-6.823737635380339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2MgGe2_relaxed.cif,-0.74993753,La2MgGe2,3.6,2.244994432064365
DiffCSP-gen,formula_KAl2S3_relaxed.cif,1.0003002,-0.1645660887229997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAl2S3_relaxed.cif,-1.5280987,KAl2S3,2.6666666666666665,1.3123346456686351
DiffCSP-gen,formula_La5Si3N10_relaxed.cif,0.99812686,-0.1875932360140406,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5Si3N10_relaxed.cif,-1.4387971,La5Si3N10,2.3333333333333335,1.4142135623730951
DiffCSP-gen,formula_K3BrO_relaxed.cif,0.9984561,-1.3622424491453526,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3BrO_relaxed.cif,-1.4958787,K3BrO,4.8,3.919183588453085
DiffCSP-gen,formula_KRb2ScCl6_relaxed.cif,0.9990281,-1.4074118035037029,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2ScCl6_relaxed.cif,-2.4388256,KRb2ScCl6,4.2,4.354308211415448
DiffCSP-gen,formula_K3Sn3O5F_relaxed.cif,0.99988234,-3.386227413916872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Sn3O5F_relaxed.cif,-2.022652,K3Sn3O5F,2.25,1.5343293866268306
DiffCSP-gen,formula_InAsPt5_relaxed.cif,-3.68841e-05,2.9119294695984932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InAsPt5_relaxed.cif,-0.33565918,InAsPt5,5.714285714285714,4.462999814803803
DiffCSP-gen,formula_KIn8Se11_relaxed.cif,0.99943674,-0.312073740410745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KIn8Se11_relaxed.cif,-0.65521204,KIn8Se11,4.3,1.268857754044952
DiffCSP-gen,formula_KRb2TmCl6_relaxed.cif,1.0005265,-0.5010921545698731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2TmCl6_relaxed.cif,-2.5244544,KRb2TmCl6,3.0,2.449489742783178
DiffCSP-gen,formula_KTbS2_relaxed.cif,1.0002756,-1.17255745308441e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTbS2_relaxed.cif,-2.1582592,KTbS2,4.5,1.5
DiffCSP-gen,formula_K5SiH2N3O2F_relaxed.cif,0.9974481,-0.4519052769269169,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5SiH2N3O2F_relaxed.cif,-1.4009184,K5SiH2N3O2F,2.857142857142857,2.2946254863155726
DiffCSP-gen,formula_K(FeB)2_relaxed.cif,-0.0010560565,-0.1096866647744068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K(FeB)2_relaxed.cif,-0.17129177,K(FeB)2,7.6,7.200000000000001
DiffCSP-gen,formula_La2Al3_relaxed.cif,0.0009891093,-1.5184356446673593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Al3_relaxed.cif,-0.43390357,La2Al3,5.2,2.3151673805580453
DiffCSP-gen,formula_InCuCl5_relaxed.cif,0.9982207,-0.190739854423525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InCuCl5_relaxed.cif,-1.2385755,InCuCl5,2.357142857142857,1.6303874586447609
DiffCSP-gen,formula_InCuF6_relaxed.cif,0.9999578,-0.9716458505869422,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InCuF6_relaxed.cif,-2.3290865,InCuF6,2.5,2.0615528128088303
DiffCSP-gen,formula_K2H7CO10_relaxed.cif,0.9985311,-2.723110616350461,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2H7CO10_relaxed.cif,-1.3669959,K2H7CO10,1.75,1.5124483462254175
DiffCSP-gen,formula_KAuCl3_relaxed.cif,1.0008954,-1.1608171718389245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAuCl3_relaxed.cif,-1.383523,KAuCl3,2.6,1.9078784028338915
DiffCSP-gen,formula_KTi(CoO2)4_relaxed.cif,1.0001202,-0.3438405045017963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTi(CoO2)4_relaxed.cif,-1.8186861,KTi(CoO2)4,3.5714285714285716,1.2371791482634837
DiffCSP-gen,formula_K2WCl6_relaxed.cif,0.79684603,-0.3168618195177426,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2WCl6_relaxed.cif,-1.7590547,K2WCl6,2.6666666666666665,2.3570226039551585
DiffCSP-gen,formula_K2EuInCl6_relaxed.cif,0.9290179,-0.7302490626606482,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2EuInCl6_relaxed.cif,-2.2429936,K2EuInCl6,3.6,1.9595917942265426
DiffCSP-gen,formula_KLiMn7O11_relaxed.cif,0.9998038,-0.0440351778060363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiMn7O11_relaxed.cif,-1.9582299,KLiMn7O11,3.35,0.8529361054615991
DiffCSP-gen,formula_LaNi2Sn3_relaxed.cif,0.0002942048,-0.015830600858065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaNi2Sn3_relaxed.cif,-0.5121094,LaNi2Sn3,6.0,3.696845502136472
DiffCSP-gen,formula_La3TiZnCoO10_relaxed.cif,0.9977604,-3.501921736109718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3TiZnCoO10_relaxed.cif,-2.9147782,La3TiZnCoO10,3.0,2.091650066335189
DiffCSP-gen,formula_La3Mg_relaxed.cif,-0.00042262673,-9.144569872447744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Mg_relaxed.cif,-0.016473085,La3Mg,9.0,1.7320508075688772
DiffCSP-gen,formula_K2TlOsF6_relaxed.cif,0.017339492,-7.29659542268774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TlOsF6_relaxed.cif,-2.3585453,K2TlOsF6,3.0,2.449489742783178
DiffCSP-gen,formula_K2TlMoCl6_relaxed.cif,0.9995351,-1.0751419751006537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TlMoCl6_relaxed.cif,-1.7113969,K2TlMoCl6,3.0,2.449489742783178
DiffCSP-gen,formula_KLiAl3Hg4O11_relaxed.cif,0.9983243,-0.0334466951181759,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiAl3Hg4O11_relaxed.cif,-1.767086,KLiAl3Hg4O11,2.8,1.2884098726725126
DiffCSP-gen,formula_K2Se7_relaxed.cif,0.9976584,-0.0287412569130618,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Se7_relaxed.cif,-0.6935178,K2Se7,2.5555555555555554,1.640535895581489
DiffCSP-gen,formula_La3Sn4GeN6_relaxed.cif,0.00186757,-0.8166466690316097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Sn4GeN6_relaxed.cif,-0.6101204,La3Sn4GeN6,2.642857142857143,1.7971065179155892
DiffCSP-gen,formula_K(MnS2)2_relaxed.cif,-0.00094982237,-2.330134087388224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K(MnS2)2_relaxed.cif,-1.0641394,K(MnS2)2,4.571428571428571,1.9166296949998198
DiffCSP-gen,formula_In5Au4_relaxed.cif,0.00042010844,-0.1763187099276384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In5Au4_relaxed.cif,-0.18763798,In5Au4,6.388888888888889,1.8299632324445116
DiffCSP-gen,formula_La2BiSe3O2_relaxed.cif,0.99968445,-1.217305646402606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2BiSe3O2_relaxed.cif,-2.493041,La2BiSe3O2,3.5,1.5811388300841898
DiffCSP-gen,formula_K3H3SeO7_relaxed.cif,1.0005738,-0.3064135664391792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3H3SeO7_relaxed.cif,-1.5590259,K3H3SeO7,2.642857142857143,2.378689400763816
DiffCSP-gen,formula_LaCuSi_relaxed.cif,5.1036477e-06,-8.043714660827189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCuSi_relaxed.cif,-0.6074511,LaCuSi,6.0,4.242640687119285
DiffCSP-gen,formula_KNaTi2O6_relaxed.cif,0.0025382638,-2.0690985307762569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNaTi2O6_relaxed.cif,-2.5890472,KNaTi2O6,4.8,3.919183588453085
DiffCSP-gen,formula_La3Cu4AgS6_relaxed.cif,0.99889123,-0.0533800824991942,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Cu4AgS6_relaxed.cif,-1.4066744,La3Cu4AgS6,3.2142857142857144,2.0416579897080642
DiffCSP-gen,formula_K2CuBrO2_relaxed.cif,-0.0036136024,9.887541311101844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CuBrO2_relaxed.cif,-1.4729476,K2CuBrO2,4.0,2.0
DiffCSP-gen,formula_KLi2Mn2Fe4O11_relaxed.cif,0.99912715,-0.201285061668474,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLi2Mn2Fe4O11_relaxed.cif,-1.8814306,KLi2Mn2Fe4O11,3.25,0.9937303457175896
DiffCSP-gen,formula_KMn3H3Se2O11_relaxed.cif,1.0001936,-0.4132731008935056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMn3H3Se2O11_relaxed.cif,-1.6522717,KMn3H3Se2O11,2.25,1.7571283390805579
DiffCSP-gen,formula_K2ZnCuAs2_relaxed.cif,0.9973693,-9.678289485934505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ZnCuAs2_relaxed.cif,-0.41869685,K2ZnCuAs2,6.0,4.242640687119285
DiffCSP-gen,formula_La5C4N8O3_relaxed.cif,0.99786115,-2.3114624433831032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5C4N8O3_relaxed.cif,-1.4216981,La5C4N8O3,2.1,1.6401219466856727
DiffCSP-gen,formula_K6TlSb3_relaxed.cif,0.9988079,-5.54785592752184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K6TlSb3_relaxed.cif,-0.44756714,K6TlSb3,3.9,2.8442925306655784
DiffCSP-gen,formula_LaCuP_relaxed.cif,-0.00037898123,-2.203141231345761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCuP_relaxed.cif,-1.018272,LaCuP,6.0,4.242640687119285
DiffCSP-gen,formula_K2MgAuF5_relaxed.cif,0.9983622,-0.6066247356363804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2MgAuF5_relaxed.cif,-2.7793243,K2MgAuF5,2.3333333333333335,1.3333333333333333
DiffCSP-gen,formula_KB3PH4O11_relaxed.cif,0.99881315,-1.1685877916905467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KB3PH4O11_relaxed.cif,-2.0498562,KB3PH4O11,1.7,0.8426149773176359
DiffCSP-gen,formula_K3Li3V3O10_relaxed.cif,0.9994558,-0.4957931150620555,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Li3V3O10_relaxed.cif,-2.4197433,K3Li3V3O10,2.3157894736842106,1.2587642887475157
DiffCSP-gen,formula_InGa5(NO2)2_relaxed.cif,0.9983599,-0.2960880255806464,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InGa5(NO2)2_relaxed.cif,-1.4390879,InGa5(NO2)2,3.25,0.5951190357119042
DiffCSP-gen,formula_IrAuF5_relaxed.cif,0.00029954687,-4.3791620684345895,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_IrAuF5_relaxed.cif,-1.4474895,IrAuF5,2.2857142857142856,1.8294640678379568
DiffCSP-gen,formula_K2NaCd_relaxed.cif,-0.0030994266,-7.548876115462319e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaCd_relaxed.cif,-0.0029556155,K2NaCd,8.0,0.0
DiffCSP-gen,formula_K3Ti5O12_relaxed.cif,0.99990225,-3.95656422304338,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Ti5O12_relaxed.cif,-3.0654984,K3Ti5O12,3.05,1.4991664350564948
DiffCSP-gen,formula_LaCu2B2I2N5Cl2_relaxed.cif,1.0020137,-0.3316118335027426,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCu2B2I2N5Cl2_relaxed.cif,-0.76335704,LaCu2B2I2N5Cl2,1.7857142857142858,0.9394961741404219
DiffCSP-gen,formula_La2S3_relaxed.cif,0.99793005,-0.2169092167003439,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2S3_relaxed.cif,-2.4005852,La2S3,3.6,1.2
DiffCSP-gen,formula_La3AlN_relaxed.cif,-0.0005150363,-6.905922686376118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3AlN_relaxed.cif,-0.7988225,La3AlN,4.8,3.919183588453085
DiffCSP-gen,formula_La8CuSe10_relaxed.cif,0.0044421144,-2.5432870410316344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La8CuSe10_relaxed.cif,-2.0907438,La8CuSe10,5.0,1.7770466332772772
DiffCSP-gen,formula_KMn2Te2Se_relaxed.cif,0.00060968474,-0.0447700586738923,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMn2Te2Se_relaxed.cif,-0.5305339,KMn2Te2Se,4.333333333333333,1.247219128924647
DiffCSP-gen,formula_KAl2Si2S7_relaxed.cif,1.0016093,-1.4336210169570136,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAl2Si2S7_relaxed.cif,-1.2994221,KAl2Si2S7,3.25,1.479019945774904
DiffCSP-gen,formula_KLiCr(OF)2_relaxed.cif,1.0010059,-1.558774113001275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiCr(OF)2_relaxed.cif,-2.5117278,KLiCr(OF)2,3.0,1.5118578920369088
DiffCSP-gen,formula_LaMg(ZnSi)2_relaxed.cif,-0.0007729307,-2.7980826324903125,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMg(ZnSi)2_relaxed.cif,-0.40690333,LaMg(ZnSi)2,8.333333333333334,4.384315479321968
DiffCSP-gen,formula_La3ZnI6_relaxed.cif,8.280948e-05,-0.1302414829441643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3ZnI6_relaxed.cif,-1.4079915,La3ZnI6,4.2,1.7776388834631178
DiffCSP-gen,formula_InWO4_relaxed.cif,0.9989811,-7.447680611771886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InWO4_relaxed.cif,-2.110302,InWO4,3.1666666666666665,1.5723301886761007
DiffCSP-gen,formula_InAg2Au_relaxed.cif,-0.0012227148,-0.7095039135879359,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InAg2Au_relaxed.cif,-0.06450933,InAg2Au,10.0,0.0
DiffCSP-gen,formula_K2AgBiI6_relaxed.cif,1.0016941,-0.1551858586364987,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2AgBiI6_relaxed.cif,-0.87242985,K2AgBiI6,2.8,1.5362291495737217
DiffCSP-gen,formula_K2CeZrO4_relaxed.cif,1.0029739,-1.180443335822382e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CeZrO4_relaxed.cif,-2.9071298,K2CeZrO4,4.0,2.1213203435596424
DiffCSP-gen,formula_La4Al2Si3Pd7_relaxed.cif,0.0003473498,-0.0248308998449494,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4Al2Si3Pd7_relaxed.cif,-0.8834959,La4Al2Si3Pd7,5.0,2.2638462845343543
DiffCSP-gen,formula_K3Rb_relaxed.cif,-0.004392408,-0.2322192757264095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Rb_relaxed.cif,-0.00797011,K3Rb,12.0,0.0
DiffCSP-gen,formula_K2H11N3O3F_relaxed.cif,0.998862,-0.2886594320394687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2H11N3O3F_relaxed.cif,-1.0516421,K2H11N3O3F,1.65,1.3143439428094914
DiffCSP-gen,formula_La2Ge3Au_relaxed.cif,7.3798e-06,-0.3112003354019105,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Ge3Au_relaxed.cif,-0.8218864,La2Ge3Au,6.0,4.242640687119285
DiffCSP-gen,formula_La3AlO_relaxed.cif,0.00030770898,-8.132939982579999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3AlO_relaxed.cif,-1.574761,La3AlO,4.8,3.919183588453085
DiffCSP-gen,formula_La3SmUCuAs2(Se3S)2_relaxed.cif,0.0019661188,-0.1655586790197734,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3SmUCuAs2(Se3S)2_relaxed.cif,-1.7121375,La3SmUCuAs2(Se3S)2,3.75,2.165063509461097
DiffCSP-gen,formula_K(CuI)3_relaxed.cif,0.99972284,-1.3140582473531686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K(CuI)3_relaxed.cif,-0.46572235,K(CuI)3,4.285714285714286,1.9059520091609048
DiffCSP-gen,formula_InCu3Se4_relaxed.cif,0.001441963,-5.627911044402032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InCu3Se4_relaxed.cif,-0.4495456,InCu3Se4,3.5,0.5
DiffCSP-gen,formula_LaAl5Cu3_relaxed.cif,0.00021184236,-0.5331093857160327,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAl5Cu3_relaxed.cif,-0.33291674,LaAl5Cu3,7.111111111111111,3.634539385288028
DiffCSP-gen,formula_K2ReBiO6_relaxed.cif,0.99731934,-1.108671322340559,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ReBiO6_relaxed.cif,-2.0493462,K2ReBiO6,2.45,1.532155344604456
DiffCSP-gen,formula_K5Cd4TeAu_relaxed.cif,-0.00225766,-0.0156356311795714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5Cd4TeAu_relaxed.cif,-0.40483087,K5Cd4TeAu,5.181818181818182,2.8225772175018227
DiffCSP-gen,formula_K2CeSnO6_relaxed.cif,1.0026569,-1.4908585966003608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CeSnO6_relaxed.cif,-2.4474401,K2CeSnO6,4.8,3.919183588453085
DiffCSP-gen,formula_K2ZnO2_relaxed.cif,0.99939346,-0.111481890860781,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ZnO2_relaxed.cif,-1.638364,K2ZnO2,2.7,1.1874342087037917
DiffCSP-gen,formula_InCuSe2_relaxed.cif,0.0010143556,-0.2760532886370887,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InCuSe2_relaxed.cif,-0.4374455,InCuSe2,4.0,0.0
DiffCSP-gen,formula_La2TiNiO6_relaxed.cif,0.99410844,-2.208423973880632,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2TiNiO6_relaxed.cif,-3.2798111,La2TiNiO6,3.4,1.7435595774162693
DiffCSP-gen,formula_KLi2Cu2Sb3PbO11_relaxed.cif,0.9978188,-0.4593115192981782,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLi2Cu2Sb3PbO11_relaxed.cif,-1.7107656,KLi2Cu2Sb3PbO11,2.85,1.1947803145348521
DiffCSP-gen,formula_KMnAs_relaxed.cif,-0.0005968325,-7.225184114937092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMnAs_relaxed.cif,-0.2955953,KMnAs,4.0,0.0
DiffCSP-gen,formula_KNbCu2AgSe4_relaxed.cif,1.0006204,-0.0677889725533651,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNbCu2AgSe4_relaxed.cif,-0.7560456,KNbCu2AgSe4,3.6666666666666665,0.4714045207910317
DiffCSP-gen,formula_K8Te2AsO2_relaxed.cif,-0.0012984611,-0.0446522982386149,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K8Te2AsO2_relaxed.cif,-1.1095194,K8Te2AsO2,2.1538461538461537,0.9483713850721502
DiffCSP-gen,formula_La2Pd5S6_relaxed.cif,-5.638227e-05,-0.0743390176723793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Pd5S6_relaxed.cif,-1.2211356,La2Pd5S6,3.6153846153846154,1.4432048491764398
DiffCSP-gen,formula_K2La2Ti2MnFe2O11_relaxed.cif,0.9996791,-0.7663703367291643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2La2Ti2MnFe2O11_relaxed.cif,-2.77479,K2La2Ti2MnFe2O11,3.15,2.080264406271472
DiffCSP-gen,formula_K2CaWO6_relaxed.cif,0.9991566,-0.0486987051012283,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CaWO6_relaxed.cif,-2.3673344,K2CaWO6,4.2,4.354308211415448
DiffCSP-gen,formula_La8CuO11_relaxed.cif,0.013180327,-0.0317485626319329,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La8CuO11_relaxed.cif,-3.581081,La8CuO11,4.1,0.8888194417315588
DiffCSP-gen,formula_La9Ga7_relaxed.cif,0.00012396276,-0.0108422885095404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La9Ga7_relaxed.cif,-0.5299208,La9Ga7,4.5,2.345207879911715
DiffCSP-gen,formula_InAgSnPd_relaxed.cif,3.3833086e-05,-0.8405964260200625,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InAgSnPd_relaxed.cif,-0.17403474,InAgSnPd,8.0,0.0
DiffCSP-gen,formula_La2SiAg2Ge_relaxed.cif,0.00037139654,-7.699938835944595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2SiAg2Ge_relaxed.cif,-0.5764982,La2SiAg2Ge,5.833333333333333,2.266911751455907
DiffCSP-gen,formula_KRbScTlI6_relaxed.cif,0.9980769,-0.0538404986475392,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRbScTlI6_relaxed.cif,-1.4630966,KRbScTlI6,2.8,2.227105745132009
DiffCSP-gen,formula_KMn5(OF3)3_relaxed.cif,1.0005342,-0.1274865349283505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMn5(OF3)3_relaxed.cif,-2.6026812,KMn5(OF3)3,3.0555555555555554,1.3528661846539913
DiffCSP-gen,formula_La3Ga9Co_relaxed.cif,-0.0009406544,-1.0818154718154213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Ga9Co_relaxed.cif,-0.59074575,La3Ga9Co,6.461538461538462,5.28590847464907
DiffCSP-gen,formula_InAu_relaxed.cif,0.000583712,-0.8373510352963868,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InAu_relaxed.cif,-0.2189953,InAu,6.0,0.0
DiffCSP-gen,formula_K2ZnCuF6_relaxed.cif,0.05136626,-1.5003964411862624e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ZnCuF6_relaxed.cif,-2.608502,K2ZnCuF6,4.4,4.054626986542659
DiffCSP-gen,formula_K2RbFeF6_relaxed.cif,1.0004826,-1.223570229364871,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2RbFeF6_relaxed.cif,-2.9649043,K2RbFeF6,2.8,2.227105745132009
DiffCSP-gen,formula_LaGdAl4Ga2Co_relaxed.cif,-0.0003560111,-0.0089177208282391,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGdAl4Ga2Co_relaxed.cif,-0.53108186,LaGdAl4Ga2Co,6.555555555555555,5.2516899102651
DiffCSP-gen,formula_InTe3_relaxed.cif,-0.0011201389,-0.1476063369011652,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InTe3_relaxed.cif,-0.39580673,InTe3,6.0,0.0
DiffCSP-gen,formula_LaMgAg2_relaxed.cif,-0.00090454146,-0.8070938769542347,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMgAg2_relaxed.cif,-0.27523294,LaMgAg2,7.0,2.23606797749979
DiffCSP-gen,formula_InSbPt2_relaxed.cif,-0.0016699061,-8.318131022420542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InSbPt2_relaxed.cif,-0.54051864,InSbPt2,7.0,1.0
DiffCSP-gen,formula_InGaAu2_relaxed.cif,-0.00021956488,-0.5973917310601443,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InGaAu2_relaxed.cif,-0.14615741,InGaAu2,6.0,0.0
DiffCSP-gen,formula_La2GdUTaVS8_relaxed.cif,-0.00072488934,-1.0664935213791438,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2GdUTaVS8_relaxed.cif,-1.9602491,La2GdUTaVS8,4.357142857142857,2.021567385440701
DiffCSP-gen,formula_K2Ni2P2O7_relaxed.cif,1.0001235,-0.2816596282639098,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Ni2P2O7_relaxed.cif,-2.2256694,K2Ni2P2O7,2.5384615384615383,1.78089798504465
DiffCSP-gen,formula_KGdS2_relaxed.cif,0.9998622,-1.2150416711742185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KGdS2_relaxed.cif,-2.165147,KGdS2,4.5,1.5
DiffCSP-gen,formula_K2EuAgCl6_relaxed.cif,0.0023380332,-1.3319992282633786,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2EuAgCl6_relaxed.cif,-2.0749204,K2EuAgCl6,3.2,1.5362291495737217
DiffCSP-gen,formula_K7(CdAs)2_relaxed.cif,0.9237497,-0.7789870968176001,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K7(CdAs)2_relaxed.cif,-0.30958873,K7(CdAs)2,2.8181818181818183,1.8497263590341642
DiffCSP-gen,formula_K2H8SO9_relaxed.cif,1.0003618,-0.8156025217290813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2H8SO9_relaxed.cif,-1.6069452,K2H8SO9,1.95,1.6874537030686203
DiffCSP-gen,formula_K5As7_relaxed.cif,0.99809074,-0.248035502646067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5As7_relaxed.cif,-0.49791223,K5As7,3.25,1.920286436967152
DiffCSP-gen,formula_La2Si4Rh3_relaxed.cif,0.00024304539,-4.339283045452268,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Si4Rh3_relaxed.cif,-1.0409195,La2Si4Rh3,6.0,4.496912521077347
DiffCSP-gen,formula_InI2_relaxed.cif,1.0008814,-0.4742236864197218,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InI2_relaxed.cif,-0.7584164,InI2,2.0,1.4142135623730951
DiffCSP-gen,formula_La5Ni3Sn4GePt7_relaxed.cif,3.624335e-05,-0.0151536153336392,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5Ni3Sn4GePt7_relaxed.cif,-0.85095596,La5Ni3Sn4GePt7,4.65,1.194780314534852
DiffCSP-gen,formula_K2CoCl2_relaxed.cif,0.99847066,-0.0309269209035981,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CoCl2_relaxed.cif,-1.4094183,K2CoCl2,3.2,2.039607805437114
DiffCSP-gen,formula_K2ErCo4O9_relaxed.cif,0.019780468,-0.1637897156687776,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ErCo4O9_relaxed.cif,-1.8185608,K2ErCo4O9,2.875,1.5761900266148114
DiffCSP-gen,formula_KPrS2_relaxed.cif,0.99998164,-1.2282666823312457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPrS2_relaxed.cif,-2.0650446,KPrS2,4.5,1.5
DiffCSP-gen,formula_LaAl2Fe_relaxed.cif,0.0004919246,-9.997192110990485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAl2Fe_relaxed.cif,-0.4185887,LaAl2Fe,3.5,2.5
DiffCSP-gen,formula_IrOs_relaxed.cif,-0.0002455227,-5.8254711512838816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_IrOs_relaxed.cif,0.012245119,IrOs,12.0,0.0
DiffCSP-gen,formula_In4Cu5O11_relaxed.cif,0.00086241215,-0.0684638764065009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In4Cu5O11_relaxed.cif,-1.4262887,In4Cu5O11,3.05,1.3592277219068185
DiffCSP-gen,formula_LaMg12_relaxed.cif,-0.0002050437,-1.203757727922162e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMg12_relaxed.cif,-0.01653336,LaMg12,9.846153846153847,3.0343204497409264
DiffCSP-gen,formula_La3AlC_relaxed.cif,0.00094923377,-0.7308976839311994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3AlC_relaxed.cif,-0.15236679,La3AlC,4.8,3.919183588453085
DiffCSP-gen,formula_InNi3N_relaxed.cif,0.00054191053,-1.1924817675083405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InNi3N_relaxed.cif,-0.14753403,InNi3N,4.8,3.919183588453085
DiffCSP-gen,formula_K2H9N(ClO)2_relaxed.cif,0.9995897,-0.1488009655229214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2H9N(ClO)2_relaxed.cif,-1.2741728,K2H9N(ClO)2,1.875,1.3635890143294642
DiffCSP-gen,formula_K2YAgCl6_relaxed.cif,1.0024697,-1.0638969930879756,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2YAgCl6_relaxed.cif,-2.1822014,K2YAgCl6,3.4,1.7435595774162693
DiffCSP-gen,formula_La4Ti3O13_relaxed.cif,0.99999785,-1.4638552557961904,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4Ti3O13_relaxed.cif,-3.42817,La4Ti3O13,2.05,1.3955285736952863
DiffCSP-gen,formula_K3CO4_relaxed.cif,0.9999802,-3.069185763145434e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3CO4_relaxed.cif,-1.8851604,K3CO4,3.25,2.331844763272204
DiffCSP-gen,formula_K2HO2_relaxed.cif,0.99904764,-0.1419361490244821,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2HO2_relaxed.cif,-1.4775249,K2HO2,2.5,1.857417562100671
DiffCSP-gen,formula_K2Na2Mg2Si2O7F3_relaxed.cif,0.99966276,-0.3938430859734019,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Na2Mg2Si2O7F3_relaxed.cif,-2.8836548,K2Na2Mg2Si2O7F3,2.388888888888889,1.6034299655179791
DiffCSP-gen,formula_K2AlSnS4_relaxed.cif,1.0015461,-0.1415416181860734,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2AlSnS4_relaxed.cif,-1.3178858,K2AlSnS4,3.125,1.9324531042175384
DiffCSP-gen,formula_La2PrIn6Co_relaxed.cif,0.00011745468,-0.6178532819588269,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2PrIn6Co_relaxed.cif,-0.44037196,La2PrIn6Co,4.0,3.255764119219941
DiffCSP-gen,formula_K3H2Ir2C2O11_relaxed.cif,0.0010515004,-0.2228724398753003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3H2Ir2C2O11_relaxed.cif,-1.6045104,K3H2Ir2C2O11,2.05,1.3219304066402284
DiffCSP-gen,formula_K2InAsBr6_relaxed.cif,0.9975574,-0.2985873017126584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2InAsBr6_relaxed.cif,-1.3054508,K2InAsBr6,3.0,2.449489742783178
DiffCSP-gen,formula_La2EuAl4Sn_relaxed.cif,0.00021476299,-4.414173667585301,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2EuAl4Sn_relaxed.cif,-0.50156534,La2EuAl4Sn,5.75,4.351723796382303
DiffCSP-gen,formula_In6NiH4_relaxed.cif,-0.0008427091,-4.962457430773736,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In6NiH4_relaxed.cif,-0.030572563,In6NiH4,2.1818181818181817,1.4024771473219555
DiffCSP-gen,formula_LaGaCuNi4Ge_relaxed.cif,-0.00069209933,3.2971435306916864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGaCuNi4Ge_relaxed.cif,-0.41796154,LaGaCuNi4Ge,7.875,0.9270248108869579
DiffCSP-gen,formula_LaMn2Si2Ru_relaxed.cif,-0.0005765222,-1.0171999527001761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMn2Si2Ru_relaxed.cif,-0.49223498,LaMn2Si2Ru,7.0,1.0
DiffCSP-gen,formula_La4TiPtO8_relaxed.cif,0.9993832,-0.1780169048169251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4TiPtO8_relaxed.cif,-3.4343863,La4TiPtO8,2.7857142857142856,1.6552328894652095
DiffCSP-gen,formula_KVF6_relaxed.cif,1.0001538,-0.9510907595406242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KVF6_relaxed.cif,-2.9839728,KVF6,2.25,2.165063509461097
DiffCSP-gen,formula_K2Ti2Cu3S8_relaxed.cif,1.0006942,-0.0559801855035136,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Ti2Cu3S8_relaxed.cif,-1.2164146,K2Ti2Cu3S8,3.8666666666666667,1.783878421367953
DiffCSP-gen,formula_K3HSe3O10F_relaxed.cif,0.9996532,-0.2429333973546842,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3HSe3O10F_relaxed.cif,-1.6506813,K3HSe3O10F,2.1666666666666665,1.8333333333333335
DiffCSP-gen,formula_KBiTeO4_relaxed.cif,0.9992305,-0.5441439295561769,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBiTeO4_relaxed.cif,-1.7327385,KBiTeO4,2.4285714285714284,1.4982983545287878
DiffCSP-gen,formula_KNiSe2_relaxed.cif,0.95290804,-1.204976705133013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNiSe2_relaxed.cif,-0.7161555,KNiSe2,4.5,1.5
DiffCSP-gen,formula_La3Nd_relaxed.cif,-0.00043874234,-0.3694623857494156,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Nd_relaxed.cif,0.01746893,La3Nd,12.0,0.0
DiffCSP-gen,formula_LaNiClO2_relaxed.cif,-0.0001478158,-2.076236999271744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaNiClO2_relaxed.cif,-2.4364748,LaNiClO2,2.8,1.9390719429665317
DiffCSP-gen,formula_K4LiGaCu3S7_relaxed.cif,0.999858,-0.0228432304511389,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4LiGaCu3S7_relaxed.cif,-1.1161623,K4LiGaCu3S7,3.5,1.5
DiffCSP-gen,formula_KGd(N2Cl)3_relaxed.cif,1.0012835,-1.3946166275732002,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KGd(N2Cl)3_relaxed.cif,-1.1116154,KGd(N2Cl)3,2.4545454545454546,2.18938083250769
DiffCSP-gen,formula_K2Co2OF5_relaxed.cif,0.0004063323,-0.0592374332057337,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Co2OF5_relaxed.cif,-2.4316654,K2Co2OF5,4.2,4.1182520563948
DiffCSP-gen,formula_K2H2NO5_relaxed.cif,0.9999242,-0.5283468326532539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2H2NO5_relaxed.cif,-1.5169262,K2H2NO5,2.2,2.0396078054371136
DiffCSP-gen,formula_KCu4GeAsS_relaxed.cif,0.002035752,-1.1480330337730425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCu4GeAsS_relaxed.cif,-0.27335864,KCu4GeAsS,5.0,1.7320508075688772
DiffCSP-gen,formula_KAgCl3_relaxed.cif,-0.0005406141,-1.1682544948833191,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAgCl3_relaxed.cif,-1.3650945,KAgCl3,4.8,3.919183588453085
DiffCSP-gen,formula_KV2ZnCuO7_relaxed.cif,1.0006181,-0.5493582228021751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KV2ZnCuO7_relaxed.cif,-2.052911,KV2ZnCuO7,2.0,0.816496580927726
DiffCSP-gen,formula_KTiMn4HgO8F3_relaxed.cif,1.0003521,-0.2758115362634282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTiMn4HgO8F3_relaxed.cif,-2.1990163,KTiMn4HgO8F3,2.888888888888889,1.1967032904743342
DiffCSP-gen,formula_La2ErCuMoSe8_relaxed.cif,1.0040125,-0.0532692541836603,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2ErCuMoSe8_relaxed.cif,-1.2471156,La2ErCuMoSe8,3.5384615384615383,2.307692307692308
DiffCSP-gen,formula_K2HoTlCl5_relaxed.cif,1.0005885,-0.1529454182878764,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2HoTlCl5_relaxed.cif,-2.395782,K2HoTlCl5,2.2222222222222223,1.7497795275581802
DiffCSP-gen,formula_La2Cu5Se7_relaxed.cif,0.0029531866,-0.1540078242414072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Cu5Se7_relaxed.cif,-0.9587035,La2Cu5Se7,3.642857142857143,1.3420210162897097
DiffCSP-gen,formula_LaAu_relaxed.cif,0.0010311566,-5.137932747013409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAu_relaxed.cif,-0.7691293,LaAu,7.333333333333333,1.1055415967851332
DiffCSP-gen,formula_La5GeS3_relaxed.cif,-0.0002563037,-3.9226758650954495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5GeS3_relaxed.cif,-1.7866634,La5GeS3,4.666666666666667,1.5634719199411433
DiffCSP-gen,formula_K2CrCdF6_relaxed.cif,1.0019604,-1.196823109679083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CrCdF6_relaxed.cif,-2.8582973,K2CrCdF6,2.8,1.886796226411321
DiffCSP-gen,formula_K2InTe3_relaxed.cif,0.9996021,-1.830123235882028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2InTe3_relaxed.cif,-0.8412144,K2InTe3,2.0,1.0
DiffCSP-gen,formula_In5Co_relaxed.cif,-0.0004581511,-7.441186546836707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In5Co_relaxed.cif,0.030886665,In5Co,3.6666666666666665,2.560381915956203
DiffCSP-gen,formula_LaBPt3_relaxed.cif,-0.0014957562,-0.009381109984882,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaBPt3_relaxed.cif,-0.8763522,LaBPt3,3.6,2.5768197453450252
DiffCSP-gen,formula_La(GeRu)2_relaxed.cif,-0.0011389628,5.436713642849763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(GeRu)2_relaxed.cif,-0.6549895,La(GeRu)2,6.4,4.800000000000001
DiffCSP-gen,formula_LaErIn2_relaxed.cif,-0.00026779622,-6.982405570211206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaErIn2_relaxed.cif,-0.45918033,LaErIn2,8.0,0.0
DiffCSP-gen,formula_K2CrGe3_relaxed.cif,0.99497247,-0.0481014658321317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CrGe3_relaxed.cif,-0.15841107,K2CrGe3,5.833333333333333,2.034425935955617
DiffCSP-gen,formula_LaIn4_relaxed.cif,-0.00026221573,-7.296650528433035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaIn4_relaxed.cif,-0.3478099,LaIn4,6.4,3.826225293941799
DiffCSP-gen,formula_La3Mn(Ga7Pt)2_relaxed.cif,-0.0004755184,-0.1701078769828482,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Mn(Ga7Pt)2_relaxed.cif,-0.574842,La3Mn(Ga7Pt)2,6.05,3.3237779709240507
DiffCSP-gen,formula_KAsSe2_relaxed.cif,0.9981638,-0.4153022146336658,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAsSe2_relaxed.cif,-0.63109,KAsSe2,3.0,1.8708286933869707
DiffCSP-gen,formula_LaGa_relaxed.cif,-0.00018971413,-0.4339988339680993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGa_relaxed.cif,-0.5962025,LaGa,8.0,0.0
DiffCSP-gen,formula_La2CuSi3_relaxed.cif,-1.5038997e-05,-0.0835856894929472,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2CuSi3_relaxed.cif,-0.71829605,La2CuSi3,6.0,4.242640687119285
DiffCSP-gen,formula_K2GaAgCl6_relaxed.cif,1.000853,-0.2340940979081277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2GaAgCl6_relaxed.cif,-1.7201048,K2GaAgCl6,3.0,2.449489742783178
DiffCSP-gen,formula_K2Mn3B3O7F5_relaxed.cif,1.0004317,-1.810124757593521,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Mn3B3O7F5_relaxed.cif,-2.6460865,K2Mn3B3O7F5,2.35,1.3518505834595775
DiffCSP-gen,formula_K2Al4TlO9_relaxed.cif,0.99982584,-0.1378843877986444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Al4TlO9_relaxed.cif,-2.491383,K2Al4TlO9,2.5,1.0606601717798212
DiffCSP-gen,formula_InCu2(SeO5)2_relaxed.cif,1.0009056,-0.2933275347732354,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InCu2(SeO5)2_relaxed.cif,-1.1755489,InCu2(SeO5)2,2.2,1.4696938456699067
DiffCSP-gen,formula_La2Co5Ge8_relaxed.cif,4.766509e-05,-0.1171310617438593,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Co5Ge8_relaxed.cif,-0.47011828,La2Co5Ge8,5.933333333333334,2.542090128658349
DiffCSP-gen,formula_KBa2Ca2La(SbO6)2_relaxed.cif,0.999043,-0.0049674082676009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBa2Ca2La(SbO6)2_relaxed.cif,-2.7164617,KBa2Ca2La(SbO6)2,3.05,2.5391927851189244
DiffCSP-gen,formula_In5Ga(TeSe4)2_relaxed.cif,0.9978825,-0.3190474510375677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In5Ga(TeSe4)2_relaxed.cif,-0.57150674,In5Ga(TeSe4)2,3.0625,1.0288798520721456
DiffCSP-gen,formula_K2TlBiCl6_relaxed.cif,1.0017729,-0.6895587010886788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TlBiCl6_relaxed.cif,-1.7820581,K2TlBiCl6,3.0,2.449489742783178
DiffCSP-gen,formula_KBiO3_relaxed.cif,0.00020352751,-3.008952648846995,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBiO3_relaxed.cif,-1.5791421,KBiO3,4.8,3.919183588453085
DiffCSP-gen,formula_LaGdBr3_relaxed.cif,-6.3069165e-06,-0.0552339375744006,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGdBr3_relaxed.cif,-1.5491266,LaGdBr3,4.7,1.1874342087037917
DiffCSP-gen,formula_K2CuGeS3_relaxed.cif,0.9990634,-0.1820198115717239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CuGeS3_relaxed.cif,-1.0961798,K2CuGeS3,4.0,1.7728105208558367
DiffCSP-gen,formula_La7I13_relaxed.cif,0.0004881844,-0.0083790607874122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La7I13_relaxed.cif,-1.4837255,La7I13,4.2,1.5362291495737215
DiffCSP-gen,formula_La2MgAl3Zn_relaxed.cif,2.0232052e-05,-0.3514303381132385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2MgAl3Zn_relaxed.cif,-0.34522134,La2MgAl3Zn,6.0,1.4142135623730951
DiffCSP-gen,formula_La4V2FeNiO12_relaxed.cif,0.9976511,-1.864277128936687e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4V2FeNiO12_relaxed.cif,-3.0684025,La4V2FeNiO12,3.5,2.0615528128088303
DiffCSP-gen,formula_La3Sb17_relaxed.cif,-0.00079359114,-0.1900654520295391,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Sb17_relaxed.cif,-0.48886338,La3Sb17,4.2,1.9646882704388502
DiffCSP-gen,formula_KCu4O5_relaxed.cif,-1.3336539e-05,-0.0239449526194173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCu4O5_relaxed.cif,-1.0767971,KCu4O5,3.4,0.66332495807108
DiffCSP-gen,formula_La5WO10_relaxed.cif,0.99753845,-1.6937600823733825,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5WO10_relaxed.cif,-3.5093455,La5WO10,3.25,1.6007810593582121
DiffCSP-gen,formula_K4Co4CuO11_relaxed.cif,0.0004860796,-0.0515174092264227,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4Co4CuO11_relaxed.cif,-1.4122111,K4Co4CuO11,3.7,2.0518284528683193
DiffCSP-gen,formula_KYHBrN2_relaxed.cif,0.99617445,-0.9659043200948728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KYHBrN2_relaxed.cif,-0.5517422,KYHBrN2,2.0,1.0
DiffCSP-gen,formula_K2LiCeCl6_relaxed.cif,1.0013883,-0.98602017931935,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LiCeCl6_relaxed.cif,-2.4403,K2LiCeCl6,3.4,1.7435595774162693
DiffCSP-gen,formula_KCu3O4_relaxed.cif,-0.0019661859,-0.8626760507080725,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCu3O4_relaxed.cif,-1.1280863,KCu3O4,4.0,1.5811388300841898
DiffCSP-gen,formula_K2RbScCl6_relaxed.cif,1.0006813,-5.934454127781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2RbScCl6_relaxed.cif,-2.4594262,K2RbScCl6,3.0,2.449489742783178
DiffCSP-gen,formula_La4Pt3Au_relaxed.cif,-0.0005462505,-0.0108062695113445,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4Pt3Au_relaxed.cif,-1.080467,La4Pt3Au,7.75,1.0897247358851685
DiffCSP-gen,formula_KH3CO3_relaxed.cif,1.0001365,-1.293664858277242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KH3CO3_relaxed.cif,-1.5180036,KH3CO3,2.3125,2.6860461183680373
DiffCSP-gen,formula_K2InMoBr6_relaxed.cif,0.9976587,-0.2337856965923711,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2InMoBr6_relaxed.cif,-1.3418322,K2InMoBr6,3.0,2.449489742783178
DiffCSP-gen,formula_KYS2_relaxed.cif,1.0004277,-1.2340255148762053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KYS2_relaxed.cif,-2.1641395,KYS2,4.5,1.5
DiffCSP-gen,formula_InPd3_relaxed.cif,-0.001077354,-6.561501450007538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InPd3_relaxed.cif,-0.48844826,InPd3,12.0,0.0
DiffCSP-gen,formula_KS2_relaxed.cif,1.0009608,-0.1058133910272088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KS2_relaxed.cif,-0.979318,KS2,3.0,2.1984843263788196
DiffCSP-gen,formula_LaInAg2_relaxed.cif,-0.00032074004,-1.1547535781096657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaInAg2_relaxed.cif,-0.3445698,LaInAg2,8.0,0.0
DiffCSP-gen,formula_La2VO4_relaxed.cif,-0.00037415326,-4.500993263165065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2VO4_relaxed.cif,-3.2448575,La2VO4,2.2857142857142856,1.577908716741037
DiffCSP-gen,formula_LaNdCd2_relaxed.cif,-0.00040809065,-3.704827956463604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaNdCd2_relaxed.cif,-0.34308136,LaNdCd2,8.0,0.0
DiffCSP-gen,formula_La9In7Co2_relaxed.cif,-0.0002917312,-6.412387973501522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La9In7Co2_relaxed.cif,-0.41206747,La9In7Co2,3.4444444444444446,2.454524670486058
DiffCSP-gen,formula_La2HfH2(CO4)3_relaxed.cif,0.9990549,-1.1728687295507132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2HfH2(CO4)3_relaxed.cif,-2.655243,La2HfH2(CO4)3,1.6,1.0677078252031311
DiffCSP-gen,formula_In4I7Cl_relaxed.cif,0.9977884,-0.6031708802536898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In4I7Cl_relaxed.cif,-0.77373695,In4I7Cl,2.0,1.1547005383792515
DiffCSP-gen,formula_KLiTi2Nb2(O3F)3_relaxed.cif,1.0027188,-1.3992051526742888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiTi2Nb2(O3F)3_relaxed.cif,-3.11722,KLiTi2Nb2(O3F)3,2.6666666666666665,1.4529663145135578
DiffCSP-gen,formula_LaNi5_relaxed.cif,-0.00046807528,-1.0903725610847428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaNi5_relaxed.cif,-0.27469313,LaNi5,7.0,1.0
DiffCSP-gen,formula_KErCu3Se5_relaxed.cif,1.0006769,-0.7401326340485348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KErCu3Se5_relaxed.cif,-0.9820044,KErCu3Se5,4.1,1.5132745950421556
DiffCSP-gen,formula_La3In3Rh3Au_relaxed.cif,-0.00021512061,-0.4516144923944911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3In3Rh3Au_relaxed.cif,-0.67686784,La3In3Rh3Au,4.2,1.6
DiffCSP-gen,formula_KSr2CaI8_relaxed.cif,1.0011972,-0.4520453138122754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSr2CaI8_relaxed.cif,-1.541879,KSr2CaI8,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_KBaOsO6_relaxed.cif,-0.00039825216,-1.3964471130826328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBaOsO6_relaxed.cif,-2.010216,KBaOsO6,4.0,4.546060565661952
DiffCSP-gen,formula_La5ZrSi4Ni3Ge_relaxed.cif,-0.00014794245,-0.0642127159384425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5ZrSi4Ni3Ge_relaxed.cif,-0.7086096,La5ZrSi4Ni3Ge,4.142857142857143,2.1992577597629506
DiffCSP-gen,formula_KB2F6_relaxed.cif,1.0008782,-0.845517967210228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KB2F6_relaxed.cif,-3.1888611,KB2F6,1.9444444444444444,1.4709113660970807
DiffCSP-gen,formula_KV2(O2F)2_relaxed.cif,1.0013441,-0.1538085223854221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KV2(O2F)2_relaxed.cif,-2.5145316,KV2(O2F)2,2.888888888888889,2.997941680718231
DiffCSP-gen,formula_KCo2S5_relaxed.cif,0.00016383827,-0.0791339416580581,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCo2S5_relaxed.cif,-0.8673538,KCo2S5,4.0,1.8371173070873836
DiffCSP-gen,formula_K2Ce2YInSe6_relaxed.cif,0.99889314,-0.0365523280347425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Ce2YInSe6_relaxed.cif,-1.819304,K2Ce2YInSe6,4.5,1.3228756555322954
DiffCSP-gen,formula_LaNiSn2_relaxed.cif,0.0001444146,-5.419516736073668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaNiSn2_relaxed.cif,-0.6353891,LaNiSn2,4.25,1.299038105676658
DiffCSP-gen,formula_KBaTlSn_relaxed.cif,0.00019036978,-0.7877797933022818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBaTlSn_relaxed.cif,-0.3196026,KBaTlSn,12.0,0.0
DiffCSP-gen,formula_KU2Br7_relaxed.cif,0.9977648,-0.0136963058915142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KU2Br7_relaxed.cif,-1.7098167,KU2Br7,3.5,2.1095023109728985
DiffCSP-gen,formula_K2BiB5O12_relaxed.cif,1.0009868,-0.3612542398002083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2BiB5O12_relaxed.cif,-2.3008204,K2BiB5O12,2.5,1.5968719422671311
DiffCSP-gen,formula_KGe3C3O13_relaxed.cif,1.000431,-0.1281994274103222,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KGe3C3O13_relaxed.cif,-1.7369132,KGe3C3O13,2.25,1.9716744153130354
DiffCSP-gen,formula_KRbMg2F5_relaxed.cif,1.0007695,-1.0206563042810812e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRbMg2F5_relaxed.cif,-3.343091,KRbMg2F5,4.222222222222222,2.8588178511708016
DiffCSP-gen,formula_La(AlSi)2_relaxed.cif,0.00025584176,-6.295220378975588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(AlSi)2_relaxed.cif,-0.42280334,La(AlSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_LaLu5NbBiS10_relaxed.cif,0.00032383576,-3.566144420480507,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaLu5NbBiS10_relaxed.cif,-2.0537033,LaLu5NbBiS10,4.5,1.3017082793177757
DiffCSP-gen,formula_K2EuMg2OF6_relaxed.cif,0.99756026,-2.7181343468382404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2EuMg2OF6_relaxed.cif,-3.436798,K2EuMg2OF6,3.0,3.13581462037113
DiffCSP-gen,formula_KLiBr3_relaxed.cif,0.9976355,-0.4275397826343349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiBr3_relaxed.cif,-1.6492357,KLiBr3,2.9,1.1357816691600549
DiffCSP-gen,formula_KGaF5_relaxed.cif,1.0008402,-1.2956285190344206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KGaF5_relaxed.cif,-2.7109354,KGaF5,2.7857142857142856,2.0416579897080647
DiffCSP-gen,formula_K2CClO2_relaxed.cif,1.0012144,-3.5908497634712355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CClO2_relaxed.cif,-2.1253257,K2CClO2,2.6666666666666665,1.699673171197595
DiffCSP-gen,formula_K3NdCdPd2Cl5_relaxed.cif,0.007244479,-0.0801099574065443,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3NdCdPd2Cl5_relaxed.cif,-1.8022374,K3NdCdPd2Cl5,3.1666666666666665,2.3033791601808757
DiffCSP-gen,formula_La3Co(SiNi6)2_relaxed.cif,-0.00044970214,-1.3915286382377293e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Co(SiNi6)2_relaxed.cif,-0.461267,La3Co(SiNi6)2,7.111111111111111,0.936238863686262
DiffCSP-gen,formula_InNi2_relaxed.cif,-0.00033392385,-0.6029784787648649,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InNi2_relaxed.cif,-0.05269985,InNi2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_LaIn3S4_relaxed.cif,0.99871266,-0.1064628569516089,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaIn3S4_relaxed.cif,-1.283964,LaIn3S4,2.9375,1.3448396744593758
DiffCSP-gen,formula_K3Se5_relaxed.cif,0.9970299,-0.0957399415405397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Se5_relaxed.cif,-0.8169943,K3Se5,3.0,2.1213203435596424
DiffCSP-gen,formula_LaC2O7_relaxed.cif,0.9977572,-0.1620528389686678,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaC2O7_relaxed.cif,-2.19511,LaC2O7,2.15,2.1041625412500813
DiffCSP-gen,formula_La3Al2O7_relaxed.cif,-0.004909549,-2.4153068690470744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Al2O7_relaxed.cif,-3.708541,La3Al2O7,3.8333333333333335,3.050500869620521
DiffCSP-gen,formula_K2GaPO5_relaxed.cif,1.0012015,-0.5965734746301516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2GaPO5_relaxed.cif,-2.5356078,K2GaPO5,2.4444444444444446,1.6405358955814888
DiffCSP-gen,formula_LaAl2O5_relaxed.cif,0.9999509,-0.2582924442886617,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAl2O5_relaxed.cif,-3.3934658,LaAl2O5,4.5,3.24037034920393
DiffCSP-gen,formula_La12NiAs7_relaxed.cif,-0.00070489943,-4.578020895391242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La12NiAs7_relaxed.cif,-1.1157689,La12NiAs7,4.3,1.8734993995195195
DiffCSP-gen,formula_K4V3F11_relaxed.cif,1.0004923,-2.0393494195457875,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4V3F11_relaxed.cif,-3.1189497,K4V3F11,3.0555555555555554,1.957101661534282
DiffCSP-gen,formula_K2Cu3As4O11_relaxed.cif,0.9981023,-0.2631897850930211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Cu3As4O11_relaxed.cif,-1.5452826,K2Cu3As4O11,2.55,1.3592277219068187
DiffCSP-gen,formula_La2TaCuCl3O5_relaxed.cif,-0.0011065975,-2.904774831253837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2TaCuCl3O5_relaxed.cif,-2.858519,La2TaCuCl3O5,2.5,1.707825127659933
DiffCSP-gen,formula_La4(CoO3)3_relaxed.cif,0.99875236,-0.1485425941276183,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4(CoO3)3_relaxed.cif,-2.856363,La4(CoO3)3,3.625,1.899835519196333
DiffCSP-gen,formula_K5NaGa5S9_relaxed.cif,0.9992213,-0.0502114817495479,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5NaGa5S9_relaxed.cif,-1.2928146,K5NaGa5S9,2.95,1.5321553446044565
DiffCSP-gen,formula_KAlTe2O5_relaxed.cif,1.000171,-1.5877682405679938,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAlTe2O5_relaxed.cif,-2.0843704,KAlTe2O5,2.6666666666666665,1.0540925533894598
DiffCSP-gen,formula_LaIn_relaxed.cif,-0.0007241443,-0.179560778728621,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaIn_relaxed.cif,-0.50836694,LaIn,12.0,0.0
DiffCSP-gen,formula_LaAs_relaxed.cif,-0.00077731535,-6.308743167455606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAs_relaxed.cif,-1.5913737,LaAs,6.0,0.0
DiffCSP-gen,formula_La(SnPd)2_relaxed.cif,0.00044567883,-0.3485236228831003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(SnPd)2_relaxed.cif,-0.81018806,La(SnPd)2,6.8,4.621688003316537
DiffCSP-gen,formula_La4Cu4O9_relaxed.cif,-0.00031470507,-1.4900051701482717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4Cu4O9_relaxed.cif,-2.5612879,La4Cu4O9,2.9411764705882355,1.6967300119830537
DiffCSP-gen,formula_K2TlSbI6_relaxed.cif,0.9983636,-0.0802375720691615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TlSbI6_relaxed.cif,-1.0165058,K2TlSbI6,3.0,2.449489742783178
DiffCSP-gen,formula_KLiH9N3Cl4_relaxed.cif,1.0010179,-1.333830109993512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiH9N3Cl4_relaxed.cif,-0.9530053,KLiH9N3Cl4,1.6666666666666667,1.2909944487358054
DiffCSP-gen,formula_K3Nb(PO4)2_relaxed.cif,0.9896411,-0.7736233685142279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Nb(PO4)2_relaxed.cif,-2.653373,K3Nb(PO4)2,2.857142857142857,2.231499907401901
DiffCSP-gen,formula_La4ZnGe7_relaxed.cif,-0.00079368055,-0.0354621236613052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4ZnGe7_relaxed.cif,-0.7213335,La4ZnGe7,4.833333333333333,2.7028791233711424
DiffCSP-gen,formula_LaInAu2_relaxed.cif,-0.00010514259,-3.932869633035909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaInAu2_relaxed.cif,-0.6586885,LaInAu2,8.0,0.0
DiffCSP-gen,formula_K4MgTe_relaxed.cif,1.000432,-0.1171968576985585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4MgTe_relaxed.cif,-0.5920613,K4MgTe,3.1666666666666665,1.7716909687891083
DiffCSP-gen,formula_La3(BN2)5_relaxed.cif,0.9999113,-0.1296404910377047,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3(BN2)5_relaxed.cif,-1.2586352,La3(BN2)5,2.611111111111111,1.3391078659104387
DiffCSP-gen,formula_LaBi(BO3)2_relaxed.cif,1.0003259,-0.1895392596508026,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaBi(BO3)2_relaxed.cif,-2.9075859,LaBi(BO3)2,2.25,1.7284386017443605
DiffCSP-gen,formula_KLi3BiB2F13_relaxed.cif,1.0005527,-0.9471700972973416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLi3BiB2F13_relaxed.cif,-3.066215,KLi3BiB2F13,1.9,1.0908712114635715
DiffCSP-gen,formula_LaGa2Co3_relaxed.cif,-0.00071575865,-0.973782198502258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGa2Co3_relaxed.cif,-0.3594854,LaGa2Co3,7.0,5.0
DiffCSP-gen,formula_KSrCrFeO6_relaxed.cif,0.9972179,-0.0761078635795141,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSrCrFeO6_relaxed.cif,-2.0823433,KSrCrFeO6,2.8,2.85657137141714
DiffCSP-gen,formula_La4CoGe3_relaxed.cif,-0.0002745539,-0.0127403358158276,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4CoGe3_relaxed.cif,-0.7323402,La4CoGe3,3.3125,2.2560682059725057
DiffCSP-gen,formula_KCoS2_relaxed.cif,-0.0007421337,-1.1813578861594537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCoS2_relaxed.cif,-0.95330656,KCoS2,4.5,1.5
DiffCSP-gen,formula_KEuSe2_relaxed.cif,-0.0009426214,-9.43150874550193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KEuSe2_relaxed.cif,-1.7667649,KEuSe2,4.5,1.5
DiffCSP-gen,formula_K3Rb5_relaxed.cif,-0.0045232624,-0.1208725758647572,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Rb5_relaxed.cif,0.015464336,K3Rb5,10.625,0.4841229182759271
DiffCSP-gen,formula_KHoSe2_relaxed.cif,0.99935293,-5.0525405612462046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KHoSe2_relaxed.cif,-1.9256108,KHoSe2,4.5,1.5
DiffCSP-gen,formula_La4ZnSiSn7Pt3_relaxed.cif,0.00044133514,-0.0019862393961005,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4ZnSiSn7Pt3_relaxed.cif,-0.8181553,La4ZnSiSn7Pt3,4.875,3.314268395890713
DiffCSP-gen,formula_KLiF3_relaxed.cif,0.9981333,1.8329233792333362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiF3_relaxed.cif,-2.7143204,KLiF3,4.8,3.919183588453085
DiffCSP-gen,formula_KTiO3_relaxed.cif,0.0024838746,-0.3430277763871996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTiO3_relaxed.cif,-2.6154068,KTiO3,4.4,4.029888335921977
DiffCSP-gen,formula_KVS2_relaxed.cif,-0.0019548275,-1.594425654734552e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KVS2_relaxed.cif,-1.3928406,KVS2,4.5,1.5
DiffCSP-gen,formula_KCr2Cu(BiO4)2_relaxed.cif,1.0018134,-0.4491750192807877,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCr2Cu(BiO4)2_relaxed.cif,-1.7194998,KCr2Cu(BiO4)2,2.857142857142857,1.5050933932646768
DiffCSP-gen,formula_KLiS_relaxed.cif,0.9965881,-1.717687838853561e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiS_relaxed.cif,-1.3836567,KLiS,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_KNO3_relaxed.cif,0.9998107,-0.183652860535705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNO3_relaxed.cif,-1.497304,KNO3,3.0,3.0983866769659336
DiffCSP-gen,formula_La7Ni3As8_relaxed.cif,-0.0014839843,-0.0068372984629582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La7Ni3As8_relaxed.cif,-1.2308675,La7Ni3As8,4.611111111111111,2.3602939762497783
DiffCSP-gen,formula_K3H4S2O9_relaxed.cif,1.0008292,-1.0853432666149316,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3H4S2O9_relaxed.cif,-1.9459708,K3H4S2O9,2.0555555555555554,1.6823337699696357
DiffCSP-gen,formula_KNa2NdF8_relaxed.cif,1.0005454,-1.055048114738946,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa2NdF8_relaxed.cif,-3.119992,KNa2NdF8,3.9166666666666665,2.1778557242286634
DiffCSP-gen,formula_K4SnP2AuS6_relaxed.cif,1.0007814,-0.2405751845055801,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4SnP2AuS6_relaxed.cif,-1.0656413,K4SnP2AuS6,2.7857142857142856,1.9338551958115546
DiffCSP-gen,formula_K4H9O5_relaxed.cif,0.9990443,-0.2254339227275279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4H9O5_relaxed.cif,-1.414142,K4H9O5,2.0,1.4529663145135578
DiffCSP-gen,formula_K2BH3O4_relaxed.cif,0.9995576,-0.4305180045769048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2BH3O4_relaxed.cif,-2.0130107,K2BH3O4,2.35,2.35106358910175
DiffCSP-gen,formula_K2Al3O6_relaxed.cif,0.99986756,-0.3658147843895383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Al3O6_relaxed.cif,-2.4654357,K2Al3O6,2.3636363636363638,0.7713892158398701
DiffCSP-gen,formula_LaBiF7_relaxed.cif,1.0010594,-0.6239509284465772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaBiF7_relaxed.cif,-3.3340232,LaBiF7,2.3333333333333335,1.9148542155126762
DiffCSP-gen,formula_K2Cu4S5_relaxed.cif,1.0005713,-0.0736300496460762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Cu4S5_relaxed.cif,-0.80191386,K2Cu4S5,3.6363636363636362,1.8227216050694017
DiffCSP-gen,formula_K3US4_relaxed.cif,0.009278424,-1.154969603594019e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3US4_relaxed.cif,-1.5771927,K3US4,3.0,1.3228756555322954
DiffCSP-gen,formula_LaAl_relaxed.cif,0.00058604404,-1.0844310038900212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAl_relaxed.cif,-0.37959766,LaAl,4.5,2.5
DiffCSP-gen,formula_KMgZnH7O6_relaxed.cif,0.9987552,-0.5856252544701167,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMgZnH7O6_relaxed.cif,-1.7052841,KMgZnH7O6,1.625,1.2183492931011204
DiffCSP-gen,formula_La3Te3H2(IO)2_relaxed.cif,0.9980396,-0.2353986111540205,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Te3H2(IO)2_relaxed.cif,-1.7553204,La3Te3H2(IO)2,1.5833333333333333,0.8620067027323834
DiffCSP-gen,formula_LaCeMgAu_relaxed.cif,0.0004259795,-0.147577505362022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCeMgAu_relaxed.cif,-0.4168708,LaCeMgAu,6.5,3.774917217635375
DiffCSP-gen,formula_LaCeIn2(PdPt)2_relaxed.cif,-0.00016177818,-6.353055965876029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCeIn2(PdPt)2_relaxed.cif,-0.84909487,LaCeIn2(PdPt)2,6.5,3.5
DiffCSP-gen,formula_LaInBiSbO6_relaxed.cif,1.0007186,-1.4287529172042708,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaInBiSbO6_relaxed.cif,-2.3070447,LaInBiSbO6,3.1,1.7
DiffCSP-gen,formula_LaHoMg3In2Pb_relaxed.cif,-0.00021251664,-0.022787708145975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaHoMg3In2Pb_relaxed.cif,-0.33564386,LaHoMg3In2Pb,12.0,0.0
DiffCSP-gen,formula_KNaAgTe9_relaxed.cif,0.99863124,-0.393410081672358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNaAgTe9_relaxed.cif,-0.5308598,KNaAgTe9,3.1666666666666665,2.0749832663314556
DiffCSP-gen,formula_La2CdAu3_relaxed.cif,0.0006861277,-0.0241730721021378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2CdAu3_relaxed.cif,-0.73989,La2CdAu3,6.0,3.559026084010437
DiffCSP-gen,formula_K17I3_relaxed.cif,-0.0029989854,-1.054263623720497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K17I3_relaxed.cif,-0.6321955,K17I3,2.55,2.3973944189473704
DiffCSP-gen,formula_K2H7_relaxed.cif,0.99953103,-0.8126761372953868,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2H7_relaxed.cif,-0.22415788,K2H7,2.611111111111111,2.4751854899939407
DiffCSP-gen,formula_LaCeS2_relaxed.cif,-0.0015337691,-1.0108721015137545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCeS2_relaxed.cif,-2.3215432,LaCeS2,6.0,0.0
DiffCSP-gen,formula_LaGa6Ru_relaxed.cif,-0.001985509,-4.267924742263762e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGa6Ru_relaxed.cif,-0.49997848,LaGa6Ru,6.75,3.6314597615834874
DiffCSP-gen,formula_KNaMgSn_relaxed.cif,0.00031831115,-0.2479544674189391,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNaMgSn_relaxed.cif,-0.16943777,KNaMgSn,5.75,3.2691742076555053
DiffCSP-gen,formula_K2LiYF6_relaxed.cif,0.99997056,-1.0657519469303167,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LiYF6_relaxed.cif,-3.6495502,K2LiYF6,3.4,1.7435595774162693
DiffCSP-gen,formula_InAg3Au8_relaxed.cif,0.0006473139,-4.308734544718475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InAg3Au8_relaxed.cif,-0.060404018,InAg3Au8,12.0,0.0
DiffCSP-gen,formula_La7TeO12_relaxed.cif,0.9974716,-0.0967506660437011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La7TeO12_relaxed.cif,-3.5777125,La7TeO12,3.3,1.3076696830622023
DiffCSP-gen,formula_K2PrAuBr6_relaxed.cif,0.9985143,-0.1413917412235071,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2PrAuBr6_relaxed.cif,-1.8790096,K2PrAuBr6,2.3,1.8466185312619388
DiffCSP-gen,formula_K2Te_relaxed.cif,0.99802065,-9.872184249288128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Te_relaxed.cif,-1.1258447,K2Te,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_La4(SiRu3)3_relaxed.cif,-0.00075081363,-0.0331667034209952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4(SiRu3)3_relaxed.cif,-0.43334883,La4(SiRu3)3,5.5625,2.262983373778959
DiffCSP-gen,formula_KNa2GdC2Cl3O4_relaxed.cif,0.9991709,-0.7591825096932107,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa2GdC2Cl3O4_relaxed.cif,-2.205446,KNa2GdC2Cl3O4,1.6153846153846154,0.6249260311258431
DiffCSP-gen,formula_LaAl13CuGe_relaxed.cif,0.00049495697,-0.0271726168728556,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAl13CuGe_relaxed.cif,-0.08432733,LaAl13CuGe,10.5,2.29128784747792
DiffCSP-gen,formula_K3NaEu4O6_relaxed.cif,-0.0025448725,-0.0478097437231866,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3NaEu4O6_relaxed.cif,-2.4155047,K3NaEu4O6,3.4285714285714284,0.6226998490772391
DiffCSP-gen,formula_InH3CO7_relaxed.cif,0.99899924,-0.7362661538333135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InH3CO7_relaxed.cif,-1.443268,InH3CO7,1.5,0.9574271077563381
DiffCSP-gen,formula_LaBrO_relaxed.cif,0.997105,-0.5328183719760983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaBrO_relaxed.cif,-3.2935302,LaBrO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_K2LiB4H3(NO3)2_relaxed.cif,0.99940336,-1.12426729359142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LiB4H3(NO3)2_relaxed.cif,-2.0178053,K2LiB4H3(NO3)2,2.2777777777777777,1.6263645742560497
DiffCSP-gen,formula_K2GdY(I2O)2_relaxed.cif,0.99856865,-0.2626999164051209,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2GdY(I2O)2_relaxed.cif,-2.303441,K2GdY(I2O)2,2.5,1.2041594578792296
DiffCSP-gen,formula_K2BaSnS2NO5_relaxed.cif,1.0008774,-0.4590970634345805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2BaSnS2NO5_relaxed.cif,-1.6407905,K2BaSnS2NO5,2.1666666666666665,1.51840559652405
DiffCSP-gen,formula_LaMnSi_relaxed.cif,-0.0001565814,-1.698279824385337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMnSi_relaxed.cif,-0.47565764,LaMnSi,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_K2Cu3Pt2Se3O2_relaxed.cif,-0.0016942471,-2.008154068055008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Cu3Pt2Se3O2_relaxed.cif,-0.8582016,K2Cu3Pt2Se3O2,2.9166666666666665,1.6562172428626492
DiffCSP-gen,formula_K4TlHgI4_relaxed.cif,0.99748814,-7.177420101717058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4TlHgI4_relaxed.cif,-1.2135286,K4TlHgI4,4.8,0.39999999999999997
DiffCSP-gen,formula_KEu3(Br2Cl)2_relaxed.cif,0.99869585,-0.6002360569436507,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KEu3(Br2Cl)2_relaxed.cif,-2.3686008,KEu3(Br2Cl)2,3.4,1.8000000000000003
DiffCSP-gen,formula_LaFeB7_relaxed.cif,-0.00041982532,-0.056133744237614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaFeB7_relaxed.cif,-0.5151794,LaFeB7,4.444444444444445,2.852332811776319
DiffCSP-gen,formula_KV4O9F2_relaxed.cif,1.0005094,-0.754010044122333,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KV4O9F2_relaxed.cif,-2.429775,KV4O9F2,2.0625,1.0288798520721456
DiffCSP-gen,formula_K2Cu2P2O9_relaxed.cif,0.998842,-0.5031093208087504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Cu2P2O9_relaxed.cif,-2.0831678,K2Cu2P2O9,2.466666666666667,1.7461067804945063
DiffCSP-gen,formula_K2AgSbBr6_relaxed.cif,0.9987012,-0.910395869550256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2AgSbBr6_relaxed.cif,-1.1431025,K2AgSbBr6,4.8,3.919183588453085
DiffCSP-gen,formula_La2(Al3Ge)3_relaxed.cif,0.0010714009,-1.344651898908182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2(Al3Ge)3_relaxed.cif,-0.30722648,La2(Al3Ge)3,5.642857142857143,3.242731275090333
DiffCSP-gen,formula_KTl2As2P2Se7_relaxed.cif,1.0003059,-0.2404953256161359,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTl2As2P2Se7_relaxed.cif,-0.39124173,KTl2As2P2Se7,2.4285714285714284,1.3477115902938004
DiffCSP-gen,formula_InPt_relaxed.cif,-0.00062375143,-0.3575918790461319,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InPt_relaxed.cif,-0.40726823,InPt,8.0,0.0
DiffCSP-gen,formula_InFe2Sb3_relaxed.cif,0.00091161206,-0.0327182516563191,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InFe2Sb3_relaxed.cif,-0.032572538,InFe2Sb3,4.0,1.4142135623730951
DiffCSP-gen,formula_La2Si3Ni_relaxed.cif,-0.00047373772,-1.344144309009683e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Si3Ni_relaxed.cif,-0.8068683,La2Si3Ni,6.0,4.242640687119285
DiffCSP-gen,formula_La5Br11_relaxed.cif,0.99550927,-0.4048034383650321,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5Br11_relaxed.cif,-2.204394,La5Br11,3.75,1.6393596310755
DiffCSP-gen,formula_La2Si4OsRu2_relaxed.cif,-0.00091578066,-0.088747491122389,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Si4OsRu2_relaxed.cif,-0.8088101,La2Si4OsRu2,6.0,4.876246279442598
DiffCSP-gen,formula_InS2_relaxed.cif,1.0001417,-0.1648199137399348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InS2_relaxed.cif,-0.8156854,InS2,2.6666666666666665,1.885618083164127
DiffCSP-gen,formula_Ir2OF7_relaxed.cif,0.9929365,-0.1307346036898753,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_Ir2OF7_relaxed.cif,-1.8219374,Ir2OF7,2.1,1.445683229480096
DiffCSP-gen,formula_K2YSbO6_relaxed.cif,0.99802566,-1.822254744613553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2YSbO6_relaxed.cif,-2.324281,K2YSbO6,4.2,4.354308211415448
DiffCSP-gen,formula_In8Cu_relaxed.cif,-0.0005607158,-0.3399418954362588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In8Cu_relaxed.cif,-0.007394895,In8Cu,3.7777777777777777,2.9917582261858353
DiffCSP-gen,formula_K4As3Pb2_relaxed.cif,0.99749804,-0.055396254591395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4As3Pb2_relaxed.cif,-0.40524918,K4As3Pb2,2.7777777777777777,1.4740554623801778
DiffCSP-gen,formula_K2YMgF6_relaxed.cif,9.294599e-05,-2.9684112191223258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2YMgF6_relaxed.cif,-3.7033129,K2YMgF6,4.8,3.919183588453085
DiffCSP-gen,formula_KLa3V3IrO12_relaxed.cif,0.9986023,-0.052523851161221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLa3V3IrO12_relaxed.cif,-2.873424,KLa3V3IrO12,3.25,1.840516231930596
DiffCSP-gen,formula_La3Fe2Cl2O7_relaxed.cif,0.99759054,-5.960035921502915,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Fe2Cl2O7_relaxed.cif,-2.8084536,La3Fe2Cl2O7,2.7857142857142856,1.779990827768159
DiffCSP-gen,formula_KNa(BrF4)2_relaxed.cif,0.9984771,-0.0933676504928075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa(BrF4)2_relaxed.cif,-1.9300476,KNa(BrF4)2,2.0,1.4142135623730951
DiffCSP-gen,formula_KSi4PO10_relaxed.cif,1.000673,-1.120539993567113,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSi4PO10_relaxed.cif,-2.7733827,KSi4PO10,2.4375,1.27322179921646
DiffCSP-gen,formula_KH10I2O3_relaxed.cif,0.9998702,-0.1314501876472053,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KH10I2O3_relaxed.cif,-0.702899,KH10I2O3,1.625,0.9270248108869579
DiffCSP-gen,formula_KAg3B3O8F_relaxed.cif,0.9984404,-0.0751676729657105,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAg3B3O8F_relaxed.cif,-1.867514,KAg3B3O8F,2.1875,1.184205957593526
DiffCSP-gen,formula_K3Ba2LiDyMn3As10_relaxed.cif,-0.00093960017,-0.0977363059240746,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Ba2LiDyMn3As10_relaxed.cif,-0.6460587,K3Ba2LiDyMn3As10,4.2,1.7776388834631176
DiffCSP-gen,formula_In5PdAu2_relaxed.cif,0.00030646473,-0.4395306281349742,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In5PdAu2_relaxed.cif,-0.25149408,In5PdAu2,6.75,2.680951323690902
DiffCSP-gen,formula_La3Ho_relaxed.cif,-0.00061471015,-0.2215251923035598,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Ho_relaxed.cif,0.027104393,La3Ho,12.0,0.0
DiffCSP-gen,formula_La3MgNi6_relaxed.cif,-0.0006749928,-0.5055948928763807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3MgNi6_relaxed.cif,-0.27311513,La3MgNi6,5.7,1.7916472867168918
DiffCSP-gen,formula_KAuBr3_relaxed.cif,-0.0019956976,-2.1829297402864247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAuBr3_relaxed.cif,-0.7747526,KAuBr3,4.8,3.919183588453085
DiffCSP-gen,formula_K2NaVF6_relaxed.cif,0.0031744651,-1.7838570446658997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaVF6_relaxed.cif,-3.1744552,K2NaVF6,4.2,4.354308211415448
DiffCSP-gen,formula_K3ReO6_relaxed.cif,0.9986677,-0.2156006328503398,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3ReO6_relaxed.cif,-1.8822896,K3ReO6,2.2,1.661324772583615
DiffCSP-gen,formula_LaGa8_relaxed.cif,-0.000299979,-1.256532262705625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGa8_relaxed.cif,-0.3191024,LaGa8,6.777777777777778,4.365973934308556
DiffCSP-gen,formula_K2NaSbBr6_relaxed.cif,1.0000374,-0.3604693452613101,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaSbBr6_relaxed.cif,-1.6510562,K2NaSbBr6,3.4,1.7435595774162693
DiffCSP-gen,formula_K2NaTbBr6_relaxed.cif,0.9993545,-0.0280681511493563,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaTbBr6_relaxed.cif,-2.1075535,K2NaTbBr6,3.6,1.9595917942265426
DiffCSP-gen,formula_La11NdNi2_relaxed.cif,-0.0010733157,-0.012093346331089,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La11NdNi2_relaxed.cif,-0.084277816,La11NdNi2,3.5714285714285716,3.310465778930419
DiffCSP-gen,formula_K2TlCuBr6_relaxed.cif,0.002885472,-0.5044846811540508,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TlCuBr6_relaxed.cif,-1.1817812,K2TlCuBr6,3.0,2.1447610589527217
DiffCSP-gen,formula_LaMgIn2_relaxed.cif,-0.0012166947,-0.0552689812946457,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMgIn2_relaxed.cif,-0.3995337,LaMgIn2,9.0,2.0
DiffCSP-gen,formula_KH5(OF)2_relaxed.cif,1.0002415,-1.3331438676567156,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KH5(OF)2_relaxed.cif,-1.8369898,KH5(OF)2,1.65,1.194780314534852
DiffCSP-gen,formula_K3Fe2O5_relaxed.cif,0.9978653,-1.146374060745787,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Fe2O5_relaxed.cif,-1.7798716,K3Fe2O5,3.2,1.6613247725836149
DiffCSP-gen,formula_K4As3ClO12_relaxed.cif,0.99992967,-0.5973059029088171,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4As3ClO12_relaxed.cif,-1.766152,K4As3ClO12,2.05,1.3955285736952863
DiffCSP-gen,formula_LaMg_relaxed.cif,-0.0001571551,-2.138964570856332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMg_relaxed.cif,-0.099296525,LaMg,8.0,0.0
DiffCSP-gen,formula_InRh3C_relaxed.cif,-0.0003115274,5.6008768082966163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InRh3C_relaxed.cif,-0.16779529,InRh3C,4.8,3.919183588453085
DiffCSP-gen,formula_K8(SnSe3)3_relaxed.cif,0.99926984,-0.0534154312409225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K8(SnSe3)3_relaxed.cif,-1.0589507,K8(SnSe3)3,2.85,1.8241436346954698
DiffCSP-gen,formula_K3SrCl4_relaxed.cif,1.000918,-1.615781055987855e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3SrCl4_relaxed.cif,-2.3303924,K3SrCl4,6.0,0.0
DiffCSP-gen,formula_La5As(HO6)2_relaxed.cif,0.9987354,-0.8477006984720811,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5As(HO6)2_relaxed.cif,-2.9916227,La5As(HO6)2,2.65,1.7684739183827392
DiffCSP-gen,formula_KAl2Si(H2O5)2_relaxed.cif,1.0002611,-0.4179859817545878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAl2Si(H2O5)2_relaxed.cif,-2.034444,KAl2Si(H2O5)2,1.8888888888888888,1.2422599874998832
DiffCSP-gen,formula_La2NiGe4_relaxed.cif,-0.0009886771,-0.1029087149822235,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2NiGe4_relaxed.cif,-0.75718355,La2NiGe4,5.428571428571429,4.403152859263554
DiffCSP-gen,formula_LaPO4_relaxed.cif,0.99837077,-3.299654200272555e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaPO4_relaxed.cif,-3.4283707,LaPO4,2.6666666666666665,2.6246692913372702
DiffCSP-gen,formula_K5Tl3_relaxed.cif,-0.0015563108,-8.010881500392795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5Tl3_relaxed.cif,-0.11162652,K5Tl3,5.75,3.526683994916471
DiffCSP-gen,formula_KRbMgCu2Si2N5_relaxed.cif,1.0019555,-0.16761857956113,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRbMgCu2Si2N5_relaxed.cif,-0.58837855,KRbMgCu2Si2N5,2.25,0.924211375534118
DiffCSP-gen,formula_La3In4CuTe5Se3_relaxed.cif,0.9996662,-0.0326933040640019,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3In4CuTe5Se3_relaxed.cif,-1.1241232,La3In4CuTe5Se3,3.125,1.3169567191065923
DiffCSP-gen,formula_K2SiGe2Sb_relaxed.cif,0.9962503,-0.1894977593996874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2SiGe2Sb_relaxed.cif,-0.18740825,K2SiGe2Sb,4.666666666666667,2.357022603955158
DiffCSP-gen,formula_KYCl2_relaxed.cif,0.0011281371,-1.5764488170988011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KYCl2_relaxed.cif,-1.9635834,KYCl2,6.0,0.0
DiffCSP-gen,formula_La2Al4Pt_relaxed.cif,-0.00024731457,-0.0525735469496885,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Al4Pt_relaxed.cif,-0.7386875,La2Al4Pt,5.0,2.449489742783178
DiffCSP-gen,formula_K2Pd5S7_relaxed.cif,0.99844754,-0.0225129049468528,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Pd5S7_relaxed.cif,-0.8564936,K2Pd5S7,3.642857142857143,0.8949974347244049
DiffCSP-gen,formula_K2SmCd_relaxed.cif,-0.002474822,-1.5498632437914244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2SmCd_relaxed.cif,0.29110342,K2SmCd,4.0,0.0
DiffCSP-gen,formula_KFe4O7_relaxed.cif,0.9981009,-0.2099788776916691,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KFe4O7_relaxed.cif,-1.6372733,KFe4O7,3.6666666666666665,1.1785113019775793
DiffCSP-gen,formula_KAlF5_relaxed.cif,1.0018985,-0.0946173028112349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAlF5_relaxed.cif,-3.2415116,KAlF5,2.142857142857143,1.8070158058105026
DiffCSP-gen,formula_InCu3_relaxed.cif,-0.00012313575,-1.295299589285731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InCu3_relaxed.cif,0.06307891,InCu3,7.0,2.1213203435596424
DiffCSP-gen,formula_LaEuTe2_relaxed.cif,0.00013505667,-6.562668003242623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaEuTe2_relaxed.cif,-1.8225172,LaEuTe2,6.0,0.0
DiffCSP-gen,formula_KCr(GaO3)2_relaxed.cif,0.9987763,-0.4263600735981594,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCr(GaO3)2_relaxed.cif,-2.0373933,KCr(GaO3)2,2.6,1.1135528725660042
DiffCSP-gen,formula_KMg2O4_relaxed.cif,0.99907017,-0.7617135488387438,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMg2O4_relaxed.cif,-1.9583222,KMg2O4,3.2857142857142856,1.8294640678379568
DiffCSP-gen,formula_LaInBr4_relaxed.cif,0.9975313,-0.5349348491811471,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaInBr4_relaxed.cif,-1.9608845,LaInBr4,3.3333333333333335,1.699673171197595
DiffCSP-gen,formula_KMo6O13_relaxed.cif,0.99900615,-0.1763950658072776,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMo6O13_relaxed.cif,-1.961473,KMo6O13,2.75,1.5771810295587503
DiffCSP-gen,formula_KC2O_relaxed.cif,0.9983045,-2.144131211041398e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KC2O_relaxed.cif,-0.47903067,KC2O,2.0,1.224744871391589
DiffCSP-gen,formula_K3PtCl5_relaxed.cif,1.0015193,-0.0443468345954335,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3PtCl5_relaxed.cif,-1.8415667,K3PtCl5,3.0,1.8257418583505538
DiffCSP-gen,formula_KV3F14_relaxed.cif,1.001439,-0.4749649497772524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KV3F14_relaxed.cif,-2.9754047,KV3F14,1.9444444444444444,1.4709113660970805
DiffCSP-gen,formula_KCu3P3O10_relaxed.cif,0.99931884,-0.2241511610454085,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCu3P3O10_relaxed.cif,-2.0943925,KCu3P3O10,2.1176470588235294,1.2310852668503736
DiffCSP-gen,formula_K2FeAgF6_relaxed.cif,0.99961567,-1.2113550594962936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2FeAgF6_relaxed.cif,-2.5843358,K2FeAgF6,2.8,2.227105745132009
DiffCSP-gen,formula_La3InGaCu6Au_relaxed.cif,-0.0006397143,-0.0189781579268721,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3InGaCu6Au_relaxed.cif,-0.39474124,La3InGaCu6Au,5.333333333333333,2.718251071716682
DiffCSP-gen,formula_K3H8SO8_relaxed.cif,1.0005058,-2.5456899585641963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3H8SO8_relaxed.cif,-1.7047127,K3H8SO8,1.95,1.7741194999210173
DiffCSP-gen,formula_K2InHgBr6_relaxed.cif,-0.0026197284,-0.0586320364766188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2InHgBr6_relaxed.cif,-1.4429336,K2InHgBr6,2.8,2.1354156504062622
DiffCSP-gen,formula_La2FeCu(AsO)2_relaxed.cif,0.00044149905,-0.7982181110443696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2FeCu(AsO)2_relaxed.cif,-1.9480549,La2FeCu(AsO)2,4.0,0.0
DiffCSP-gen,formula_La2Fe2Bi6N6ClO_relaxed.cif,0.9971808,-0.535109524649131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Fe2Bi6N6ClO_relaxed.cif,-0.4753317,La2Fe2Bi6N6ClO,2.0,1.1055415967851334
DiffCSP-gen,formula_LaDy(CuSb)3_relaxed.cif,-0.0004040934,-6.457286569179852e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaDy(CuSb)3_relaxed.cif,-0.68253934,LaDy(CuSb)3,6.0,0.8660254037844386
DiffCSP-gen,formula_K3ZrF6_relaxed.cif,1.001663,-1.450468677710067e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3ZrF6_relaxed.cif,-3.4601805,K3ZrF6,3.0,2.449489742783178
DiffCSP-gen,formula_La12N5_relaxed.cif,-0.0010235682,-0.0373030575242395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La12N5_relaxed.cif,-0.91600776,La12N5,2.8823529411764706,1.409311594201287
DiffCSP-gen,formula_La(NiGe)2_relaxed.cif,-0.0003626421,-1.096486613314801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(NiGe)2_relaxed.cif,-0.6916038,La(NiGe)2,6.4,4.800000000000001
DiffCSP-gen,formula_LaGa2Cu2O7_relaxed.cif,0.99740565,-0.8783397433119067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGa2Cu2O7_relaxed.cif,-2.0966184,LaGa2Cu2O7,3.25,1.299038105676658
DiffCSP-gen,formula_K2C2O5_relaxed.cif,1.0003444,-1.868603258069072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2C2O5_relaxed.cif,-2.02046,K2C2O5,2.4444444444444446,1.9499920860871385
DiffCSP-gen,formula_InReRhPb_relaxed.cif,-0.00025825948,-6.761355688131567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InReRhPb_relaxed.cif,0.48050442,InReRhPb,8.0,0.0
DiffCSP-gen,formula_KMgHg2F5_relaxed.cif,1.0001491,-0.9452837014473046,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMgHg2F5_relaxed.cif,-2.6182654,KMgHg2F5,2.5555555555555554,1.892154040658489
DiffCSP-gen,formula_LaEuAl4_relaxed.cif,-7.8611076e-05,-1.609417749176089e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaEuAl4_relaxed.cif,-0.42737284,LaEuAl4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_KAlTe11Pb3_relaxed.cif,0.9988878,-0.0307428645253737,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAlTe11Pb3_relaxed.cif,-0.70356786,KAlTe11Pb3,3.25,1.8200274723201295
DiffCSP-gen,formula_La2HfNi17_relaxed.cif,-0.00041692704,-0.6465986664202902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2HfNi17_relaxed.cif,-0.24034448,La2HfNi17,6.85,3.213642792844283
DiffCSP-gen,formula_K3Mg2SbO9_relaxed.cif,1.0415025,-2.032871587122308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Mg2SbO9_relaxed.cif,-1.7745064,K3Mg2SbO9,4.8,3.9191835884530852
DiffCSP-gen,formula_La6CrNi(Te2I3)2_relaxed.cif,0.0019574948,-0.508719075000668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La6CrNi(Te2I3)2_relaxed.cif,-1.349375,La6CrNi(Te2I3)2,3.5555555555555554,2.4088314876309775
DiffCSP-gen,formula_LaMgAl3_relaxed.cif,0.000121213496,-1.4820649757524948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMgAl3_relaxed.cif,-0.3412984,LaMgAl3,6.8,4.621688003316537
DiffCSP-gen,formula_La2CoSnGe3_relaxed.cif,0.00036785752,-0.0496069225638599,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2CoSnGe3_relaxed.cif,-0.70845413,La2CoSnGe3,5.0,4.47213595499958
DiffCSP-gen,formula_K3As2F10_relaxed.cif,1.0017102,-4.952145677317226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3As2F10_relaxed.cif,-2.7922888,K3As2F10,2.2666666666666666,1.878533707147383
DiffCSP-gen,formula_La2GaPd_relaxed.cif,-0.00043866783,-0.0425959346398538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2GaPd_relaxed.cif,-0.71498513,La2GaPd,7.0,1.0
DiffCSP-gen,formula_La6UCoO12_relaxed.cif,0.9986373,-1.5170368096200773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La6UCoO12_relaxed.cif,-3.5890198,La6UCoO12,2.8,1.5684387141358123
DiffCSP-gen,formula_K2Li2TiMnO6_relaxed.cif,0.9994134,-0.7694171061094818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Li2TiMnO6_relaxed.cif,-2.4138806,K2Li2TiMnO6,2.9166666666666665,1.1873172373979173
DiffCSP-gen,formula_K2INO3_relaxed.cif,0.99760735,-0.2672840026616936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2INO3_relaxed.cif,-1.4286475,K2INO3,2.9285714285714284,2.0861545523586047
DiffCSP-gen,formula_La7TlSn8_relaxed.cif,0.00091701,-7.08576551742193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La7TlSn8_relaxed.cif,-0.7650249,La7TlSn8,5.875,1.653594569415369
DiffCSP-gen,formula_La3In6Ni_relaxed.cif,-0.00043633208,-0.0297993483009009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3In6Ni_relaxed.cif,-0.50471425,La3In6Ni,5.1,3.477067730142742
DiffCSP-gen,formula_K2TlAsH5_relaxed.cif,0.9971522,-0.3515919238841687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TlAsH5_relaxed.cif,-0.21864009,K2TlAsH5,1.5555555555555556,0.6849348892187752
DiffCSP-gen,formula_LaGdUNiSn9_relaxed.cif,5.6363642e-05,-0.1013697478264537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGdUNiSn9_relaxed.cif,-0.4088564,LaGdUNiSn9,6.461538461538462,3.3881100839300364
DiffCSP-gen,formula_K4VO4_relaxed.cif,1.0005119,-0.5400861951001864,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4VO4_relaxed.cif,-2.0852094,K4VO4,2.7777777777777777,1.617802197617893
DiffCSP-gen,formula_K5Ga(AsO4)2_relaxed.cif,1.0010333,-0.8207783259623878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5Ga(AsO4)2_relaxed.cif,-2.027285,K5Ga(AsO4)2,2.5,1.2747548783981961
DiffCSP-gen,formula_K2YBr6_relaxed.cif,0.9990026,-0.1423807718037888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2YBr6_relaxed.cif,-2.067606,K2YBr6,2.6666666666666665,2.3570226039551585
DiffCSP-gen,formula_La3Pm_relaxed.cif,-0.0013562217,-0.4095563501777681,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Pm_relaxed.cif,0.025042191,La3Pm,12.0,0.0
DiffCSP-gen,formula_KPdBr3_relaxed.cif,-0.0014739484,-0.8582838110574196,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPdBr3_relaxed.cif,-0.9031888,KPdBr3,4.8,3.919183588453085
DiffCSP-gen,formula_K3SiN4Cl_relaxed.cif,0.99855506,-0.8645602305394503,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3SiN4Cl_relaxed.cif,-0.79898953,K3SiN4Cl,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_LaPb2_relaxed.cif,-0.0015308633,-8.565148776434626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaPb2_relaxed.cif,-0.48397878,LaPb2,8.0,4.242640687119285
DiffCSP-gen,formula_La2Cu(AgO)2_relaxed.cif,-0.0024524853,-3.9278540472066026,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Cu(AgO)2_relaxed.cif,-1.5108695,La2Cu(AgO)2,3.142857142857143,1.355261854357877
DiffCSP-gen,formula_K9HgSe9_relaxed.cif,0.99669373,-0.0148561347626644,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K9HgSe9_relaxed.cif,-1.0236464,K9HgSe9,3.6842105263157894,1.9480795287707102
DiffCSP-gen,formula_KGdEr(CuS2)3_relaxed.cif,1.0002245,-0.0304108332640752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KGdEr(CuS2)3_relaxed.cif,-1.4321628,KGdEr(CuS2)3,3.9166666666666665,1.8008485654145256
DiffCSP-gen,formula_K4Na2ZnH2C2O9_relaxed.cif,0.9998603,-1.089677260850444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4Na2ZnH2C2O9_relaxed.cif,-1.886836,K4Na2ZnH2C2O9,2.5,2.247220505424423
DiffCSP-gen,formula_K2NaVCl6_relaxed.cif,0.00075598434,-0.8483576070042269,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaVCl6_relaxed.cif,-2.0276842,K2NaVCl6,3.0,2.449489742783178
DiffCSP-gen,formula_K2H4O5_relaxed.cif,0.9984367,-0.6334644546806976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2H4O5_relaxed.cif,-1.4066085,K2H4O5,1.7272727272727273,1.354514947795576
DiffCSP-gen,formula_La(GaAg)2_relaxed.cif,-0.0002799183,-4.834338155176093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(GaAg)2_relaxed.cif,-0.4450601,La(GaAg)2,6.8,4.621688003316537
DiffCSP-gen,formula_K3C3O8_relaxed.cif,1.0000643,-0.119166765004988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3C3O8_relaxed.cif,-1.9951425,K3C3O8,2.2857142857142856,1.749635530559413
DiffCSP-gen,formula_La4Cu2Te2S3_relaxed.cif,1.001126,-0.0262556313263911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4Cu2Te2S3_relaxed.cif,-1.8205882,La4Cu2Te2S3,3.727272727272727,1.6564424689353272
DiffCSP-gen,formula_K4BaCdSb2_relaxed.cif,0.9982686,-0.0242342571193991,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4BaCdSb2_relaxed.cif,-0.41773647,K4BaCdSb2,12.0,0.0
DiffCSP-gen,formula_K2Eu5SbO10_relaxed.cif,-0.0018763132,-0.0367359492024467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Eu5SbO10_relaxed.cif,-2.7645028,K2Eu5SbO10,2.7222222222222223,1.4834477692020767
DiffCSP-gen,formula_K3InF6_relaxed.cif,1.0008258,-1.641615200285858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3InF6_relaxed.cif,-3.0250971,K3InF6,3.0,2.449489742783178
DiffCSP-gen,formula_K2SmFe(NO4)3_relaxed.cif,0.9988121,-0.3729926837249471,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2SmFe(NO4)3_relaxed.cif,-1.642464,K2SmFe(NO4)3,1.5789473684210527,0.8775437895017404
DiffCSP-gen,formula_K2LaAsBr6_relaxed.cif,0.99838865,-0.5696821431836917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LaAsBr6_relaxed.cif,-1.9134803,K2LaAsBr6,2.8,1.9390719429665317
DiffCSP-gen,formula_K4Fe4F11_relaxed.cif,0.99907506,-1.5079442949591258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4Fe4F11_relaxed.cif,-2.7064643,K4Fe4F11,4.631578947368421,3.571974631780453
DiffCSP-gen,formula_KSbF6_relaxed.cif,1.0032473,-1.8615901714165548,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSbF6_relaxed.cif,-2.8828726,KSbF6,3.0,3.774917217635375
DiffCSP-gen,formula_KRb2TlF6_relaxed.cif,0.99964476,-0.743628913898873,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2TlF6_relaxed.cif,-2.7375271,KRb2TlF6,2.8,2.227105745132009
DiffCSP-gen,formula_K2TlVF6_relaxed.cif,0.0029098876,-1.6566487034832005,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TlVF6_relaxed.cif,-2.9445155,K2TlVF6,2.8,2.227105745132009
DiffCSP-gen,formula_KPO3_relaxed.cif,1.0008945,-1.8016138326588749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPO3_relaxed.cif,-2.62474,KPO3,2.25,1.3369741957120937
DiffCSP-gen,formula_LaNdCuAg_relaxed.cif,-0.00021935627,-0.2875552211433358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaNdCuAg_relaxed.cif,-0.20750812,LaNdCuAg,8.0,0.0
DiffCSP-gen,formula_K2Ti2GeO7_relaxed.cif,0.9999949,-0.8320926826834554,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Ti2GeO7_relaxed.cif,-2.7421124,K2Ti2GeO7,2.5833333333333335,1.1149240133549712
DiffCSP-gen,formula_K4Se3_relaxed.cif,0.9975071,-0.1328028176147183,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4Se3_relaxed.cif,-1.2075412,K4Se3,3.857142857142857,2.0995626366712954
DiffCSP-gen,formula_K3(As3S2)2_relaxed.cif,1.0005311,-0.0882716256654794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3(As3S2)2_relaxed.cif,-0.744853,K3(As3S2)2,2.1538461538461537,1.2917581249035897
DiffCSP-gen,formula_KRb2Ga3Se10BrHe_relaxed.cif,0.9975964,-0.161172684702686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2Ga3Se10BrHe_relaxed.cif,-0.92703223,KRb2Ga3Se10BrHe,2.3333333333333335,1.0540925533894598
DiffCSP-gen,formula_K5Ga2ClF10_relaxed.cif,1.0013357,-0.1794127215460048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5Ga2ClF10_relaxed.cif,-2.9949589,K5Ga2ClF10,2.9444444444444446,2.013074547999271
DiffCSP-gen,formula_La4TiO7_relaxed.cif,0.0022086352,-1.8064903138175528,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4TiO7_relaxed.cif,-3.6654108,La4TiO7,3.25,1.5343293866268306
DiffCSP-gen,formula_K4LiV3O8_relaxed.cif,0.99880755,-0.470447846487466,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4LiV3O8_relaxed.cif,-2.2687445,K4LiV3O8,2.25,1.0307764064044151
DiffCSP-gen,formula_KLiCl3_relaxed.cif,1.0002601,-0.9193996158459729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiCl3_relaxed.cif,-1.9690467,KLiCl3,4.8,3.919183588453085
DiffCSP-gen,formula_Kr_relaxed.cif,0.9989532,-0.4160065331699519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_Kr_relaxed.cif,0.13146025,Kr,6.0,0.0
DiffCSP-gen,formula_LaCeTm2InBr13_relaxed.cif,0.9986242,-0.3745892192182803,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCeTm2InBr13_relaxed.cif,-2.052815,LaCeTm2InBr13,3.1666666666666665,1.7078251276599332
DiffCSP-gen,formula_KSc5CoO9_relaxed.cif,1.0004678,-0.9062924509559068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSc5CoO9_relaxed.cif,-3.3223815,KSc5CoO9,3.875,1.2686114456365274
DiffCSP-gen,formula_KLi2V4O11_relaxed.cif,0.9994886,-0.537840494453973,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLi2V4O11_relaxed.cif,-2.4021213,KLi2V4O11,2.2222222222222223,1.1331154474650633
DiffCSP-gen,formula_LaIO_relaxed.cif,0.99839795,-0.3443625010244716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaIO_relaxed.cif,-3.070521,LaIO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_K2Nb(SiS2)3_relaxed.cif,0.9979005,-0.2403627407161366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Nb(SiS2)3_relaxed.cif,-1.2946278,K2Nb(SiS2)3,2.75,1.4215601757693317
DiffCSP-gen,formula_La2Ge4Pd_relaxed.cif,-0.0007812828,-0.0535874568454663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Ge4Pd_relaxed.cif,-0.7775496,La2Ge4Pd,5.428571428571429,4.403152859263554
DiffCSP-gen,formula_KBa2Hg_relaxed.cif,-0.0011901781,-0.8185711537455523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBa2Hg_relaxed.cif,-0.22940168,KBa2Hg,7.5,1.6583123951777
DiffCSP-gen,formula_La2Ge4Pt3_relaxed.cif,-0.0003828779,-0.8190636153702984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Ge4Pt3_relaxed.cif,-0.9189663,La2Ge4Pt3,6.0,4.496912521077347
DiffCSP-gen,formula_KCu3(PO5)2_relaxed.cif,0.00041640922,-0.5758560358638837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCu3(PO5)2_relaxed.cif,-1.7954357,KCu3(PO5)2,2.0625,1.4776988021921111
DiffCSP-gen,formula_K2Mg2F9_relaxed.cif,1.0012891,-0.6641303096922742,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Mg2F9_relaxed.cif,-2.7866611,K2Mg2F9,2.8461538461538463,1.9940740610485725
DiffCSP-gen,formula_KBO2_relaxed.cif,0.99874556,-0.7660637122824387,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBO2_relaxed.cif,-2.566295,KBO2,2.25,1.25
DiffCSP-gen,formula_La3Ge5O12_relaxed.cif,0.99983144,-0.1047287977233525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Ge5O12_relaxed.cif,-2.7490556,La3Ge5O12,2.6,1.7435595774162693
DiffCSP-gen,formula_K2LaCuO4_relaxed.cif,0.0028616935,-0.4984715876548142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LaCuO4_relaxed.cif,-2.0705047,K2LaCuO4,1.75,1.0897247358851685
DiffCSP-gen,formula_K4BrCl3_relaxed.cif,0.99986255,-9.667015200486652e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4BrCl3_relaxed.cif,-2.1567101,K4BrCl3,6.0,0.0
DiffCSP-gen,formula_La(Ni2B)3_relaxed.cif,-0.0016418584,-0.7395267524404615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(Ni2B)3_relaxed.cif,-0.4063173,La(Ni2B)3,3.45,2.268810260907686
DiffCSP-gen,formula_La2SmAl2O7_relaxed.cif,0.9979414,-3.363426775547646,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2SmAl2O7_relaxed.cif,-3.6852875,La2SmAl2O7,3.25,2.1262251370288454
DiffCSP-gen,formula_K2V3O7_relaxed.cif,0.99875677,-1.2539818971514285,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2V3O7_relaxed.cif,-2.3141468,K2V3O7,2.5833333333333335,2.0190069065976193
DiffCSP-gen,formula_K3Y3Al3O11_relaxed.cif,1.0005035,-0.1258567491158528,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Y3Al3O11_relaxed.cif,-3.099063,K3Y3Al3O11,2.85,1.6815171720800235
DiffCSP-gen,formula_KSe_relaxed.cif,0.9963608,-7.397840593302155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSe_relaxed.cif,-1.0968432,KSe,3.5,2.5
DiffCSP-gen,formula_KAl5O7_relaxed.cif,0.9999013,-0.1411050720012206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAl5O7_relaxed.cif,-3.1571162,KAl5O7,2.8461538461538463,0.7692307692307693
DiffCSP-gen,formula_K2EuTlCu2AgSnPt2Se7S_relaxed.cif,0.99798656,-0.0284707546014812,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2EuTlCu2AgSnPt2Se7S_relaxed.cif,-0.9026717,K2EuTlCu2AgSnPt2Se7S,4.555555555555555,2.454524670486058
DiffCSP-gen,formula_K8AlP7Pt2_relaxed.cif,0.9991615,-0.0179797619265732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K8AlP7Pt2_relaxed.cif,-0.5511714,K8AlP7Pt2,2.9444444444444446,1.2234841969747354
DiffCSP-gen,formula_La2GaGe3_relaxed.cif,-4.030764e-05,-0.0461635856572859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2GaGe3_relaxed.cif,-0.7351197,La2GaGe3,4.0,1.4142135623730951
DiffCSP-gen,formula_K5As6_relaxed.cif,0.9967426,-1.365589809472278e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5As6_relaxed.cif,-0.51497793,K5As6,3.8181818181818183,2.3284088136119445
DiffCSP-gen,formula_K2Te2Au_relaxed.cif,-0.0023635738,-0.0171982501864483,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Te2Au_relaxed.cif,-0.810297,K2Te2Au,4.8,2.7129319932501077
DiffCSP-gen,formula_KBaCeSnO6_relaxed.cif,1.0008205,-3.292461609505985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBaCeSnO6_relaxed.cif,-2.8306248,KBaCeSnO6,4.8,3.919183588453085
DiffCSP-gen,formula_KRb2FeF6_relaxed.cif,0.9998394,-0.5787778264229693,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2FeF6_relaxed.cif,-2.9701629,KRb2FeF6,3.0,2.449489742783178
DiffCSP-gen,formula_K2AgAuCl6_relaxed.cif,1.0005734,-0.1791811956743166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2AgAuCl6_relaxed.cif,-1.4143769,K2AgAuCl6,2.2,1.661324772583615
DiffCSP-gen,formula_La2TiZnFeWO12_relaxed.cif,0.9988792,-0.376517643010077,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2TiZnFeWO12_relaxed.cif,-2.4958704,La2TiZnFeWO12,2.388888888888889,1.5683993570547894
DiffCSP-gen,formula_LaMgBi2BrO2_relaxed.cif,0.003147915,-0.814699668735273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMgBi2BrO2_relaxed.cif,-2.2666152,LaMgBi2BrO2,4.285714285714286,2.1852940772540506
DiffCSP-gen,formula_La(SiPt)2_relaxed.cif,-0.00025485829,-1.1420581035035065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(SiPt)2_relaxed.cif,-1.0996826,La(SiPt)2,6.8,4.621688003316537
DiffCSP-gen,formula_KPtO2_relaxed.cif,0.9977642,-0.1171008809783592,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPtO2_relaxed.cif,-1.1528591,KPtO2,2.25,0.82915619758885
DiffCSP-gen,formula_K2InCuI6_relaxed.cif,0.998994,-0.0231187044500421,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2InCuI6_relaxed.cif,-1.0115938,K2InCuI6,2.7,2.0024984394500787
DiffCSP-gen,formula_KFe2(ClO)2_relaxed.cif,0.99443376,-0.3581979800023037,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KFe2(ClO)2_relaxed.cif,-1.7409301,KFe2(ClO)2,3.0,0.5345224838248488
DiffCSP-gen,formula_K2LiCu3AsO7_relaxed.cif,0.0008498505,-0.1932336402709745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LiCu3AsO7_relaxed.cif,-1.5622355,K2LiCu3AsO7,2.7857142857142856,1.3720980508784675
DiffCSP-gen,formula_K2TmTlO3_relaxed.cif,-0.00081088394,-0.4337656238002261,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2TmTlO3_relaxed.cif,-2.344156,K2TmTlO3,3.4285714285714284,2.258769757263128
DiffCSP-gen,formula_La3Sb(ClO3)2_relaxed.cif,0.997033,-0.7519724930570902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Sb(ClO3)2_relaxed.cif,-3.1919205,La3Sb(ClO3)2,3.5833333333333335,2.289771944005681
DiffCSP-gen,formula_K4Li2V3O11_relaxed.cif,0.9998846,-0.3269665368521477,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4Li2V3O11_relaxed.cif,-2.398664,K4Li2V3O11,2.4,1.3564659966250538
DiffCSP-gen,formula_KLiBO5_relaxed.cif,0.99928486,-0.2098626905076385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiBO5_relaxed.cif,-1.8326391,KLiBO5,1.9375,1.2975337182516684
DiffCSP-gen,formula_K2FeH2S2O9_relaxed.cif,0.9992925,-0.6179179154914398,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2FeH2S2O9_relaxed.cif,-2.0534437,K2FeH2S2O9,2.5625,2.423033996872516
DiffCSP-gen,formula_KBa3Nd2(WO6)2_relaxed.cif,0.99955606,-0.3872255753866234,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBa3Nd2(WO6)2_relaxed.cif,-2.9963138,KBa3Nd2(WO6)2,3.2,2.5806975801127883
DiffCSP-gen,formula_KNa2NiBH2ClO5_relaxed.cif,0.99816906,-0.1596489789827068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa2NiBH2ClO5_relaxed.cif,-1.8402884,KNa2NiBH2ClO5,2.230769230769231,1.5268794800984007
DiffCSP-gen,formula_KLiCaMn2O5_relaxed.cif,0.054312013,-0.4768778476982343,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiCaMn2O5_relaxed.cif,-2.234781,KLiCaMn2O5,3.4,1.019803902718557
DiffCSP-gen,formula_KPdO2_relaxed.cif,-0.0043918304,-1.9573001777304024,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPdO2_relaxed.cif,-1.2082847,KPdO2,3.0,1.0
DiffCSP-gen,formula_La3Ga4_relaxed.cif,0.0005696006,-7.616152003030576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Ga4_relaxed.cif,-0.6572063,La3Ga4,4.857142857142857,2.166535841157586
DiffCSP-gen,formula_KSmGaH7O10_relaxed.cif,0.99950314,-0.5204067617091536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSmGaH7O10_relaxed.cif,-1.6198688,KSmGaH7O10,1.75,1.5451537140362444
DiffCSP-gen,formula_KEr2C4O9_relaxed.cif,1.0000712,-1.3383465145864666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KEr2C4O9_relaxed.cif,-2.4871113,KEr2C4O9,2.0,1.5811388300841898
DiffCSP-gen,formula_K2EuCuCl6_relaxed.cif,-0.0006201491,-0.2323863699515885,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2EuCuCl6_relaxed.cif,-2.077577,K2EuCuCl6,2.8,2.2715633383201097
DiffCSP-gen,formula_K3GeO4_relaxed.cif,1.0001395,-0.6978376713840052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3GeO4_relaxed.cif,-1.9110748,K3GeO4,2.5,1.5
DiffCSP-gen,formula_K11Fe2Te7_relaxed.cif,0.9979094,-0.0299335820879681,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K11Fe2Te7_relaxed.cif,-0.8967924,K11Fe2Te7,4.0,2.280350850198276
DiffCSP-gen,formula_K5Mn2InI12_relaxed.cif,0.99968624,-0.020206052730627,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5Mn2InI12_relaxed.cif,-1.1916078,K5Mn2InI12,2.7,2.1
DiffCSP-gen,formula_K2MgAgF6_relaxed.cif,0.99842787,-1.0889957145616138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2MgAgF6_relaxed.cif,-2.8563113,K2MgAgF6,3.6,2.615339366124404
DiffCSP-gen,formula_LaAlCo4_relaxed.cif,-0.00034179166,-4.673255116962897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAlCo4_relaxed.cif,-0.23612294,LaAlCo4,9.0,4.123105625617661
DiffCSP-gen,formula_LaPd_relaxed.cif,-0.00088051707,-1.1066935883113127,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaPd_relaxed.cif,-0.8168677,LaPd,8.0,0.0
DiffCSP-gen,formula_KRb2AlCl6_relaxed.cif,0.9996623,-1.1805526577708805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2AlCl6_relaxed.cif,-2.2032378,KRb2AlCl6,4.2,4.354308211415448
DiffCSP-gen,formula_LaGe2_relaxed.cif,-0.0005978532,-7.194313085776577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGe2_relaxed.cif,-0.7409054,LaGe2,6.666666666666667,3.39934634239519
DiffCSP-gen,formula_LaFeNi5SnH5_relaxed.cif,-0.00039981306,-1.6491761357815176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaFeNi5SnH5_relaxed.cif,-0.30033118,LaFeNi5SnH5,3.6153846153846154,1.4955555457864294
DiffCSP-gen,formula_KH4S2O9_relaxed.cif,0.9990028,-0.7401767123986142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KH4S2O9_relaxed.cif,-1.8193929,KH4S2O9,1.875,1.4523687548277813
DiffCSP-gen,formula_Ir3Rh_relaxed.cif,-0.0011281371,-3.0936406239011195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_Ir3Rh_relaxed.cif,-0.043318853,Ir3Rh,12.0,0.0
DiffCSP-gen,formula_KIr2Cl5_relaxed.cif,-0.0013807975,-0.5522733507039526,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KIr2Cl5_relaxed.cif,-1.1392604,KIr2Cl5,3.75,2.7271780286589284
DiffCSP-gen,formula_InSiGe2_relaxed.cif,0.0005364716,-0.5538319225698706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InSiGe2_relaxed.cif,0.19995865,InSiGe2,5.0,0.7071067811865476
DiffCSP-gen,formula_K2Ga3_relaxed.cif,-0.0027623288,-0.0956122970477724,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Ga3_relaxed.cif,-0.20084655,K2Ga3,4.0,1.2649110640673518
DiffCSP-gen,formula_KAl2F7_relaxed.cif,1.0026196,-0.176812581424241,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAl2F7_relaxed.cif,-3.7255354,KAl2F7,2.0,1.0
DiffCSP-gen,formula_KYI3_relaxed.cif,0.99627805,-0.0790722249184038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KYI3_relaxed.cif,-1.3421618,KYI3,3.4,1.7435595774162693
DiffCSP-gen,formula_K3VNi2O7_relaxed.cif,0.99818194,-0.5027785588262258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3VNi2O7_relaxed.cif,-1.633815,K3VNi2O7,2.6923076923076925,1.3803352649943355
DiffCSP-gen,formula_La4BCl3O4_relaxed.cif,0.9983069,-0.6574209936386469,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4BCl3O4_relaxed.cif,-3.1059144,La4BCl3O4,2.9166666666666665,1.3819269959814167
DiffCSP-gen,formula_K3FeO4_relaxed.cif,0.9990442,-1.890146529489171e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3FeO4_relaxed.cif,-1.6014746,K3FeO4,3.0,2.1213203435596424
DiffCSP-gen,formula_La2NiBi4_relaxed.cif,-0.001108557,-3.253202764865648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2NiBi4_relaxed.cif,-0.6850554,La2NiBi4,5.428571428571429,2.498979383505129
DiffCSP-gen,formula_KNa2FeO5_relaxed.cif,0.015957642,-1.7362949157316094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa2FeO5_relaxed.cif,-1.3267498,KNa2FeO5,4.0,3.2998316455372216
DiffCSP-gen,formula_KPbBr3_relaxed.cif,0.9988793,-0.3661954166549721,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPbBr3_relaxed.cif,-1.3509364,KPbBr3,3.6,1.9595917942265426
DiffCSP-gen,formula_K2AgBiCl6_relaxed.cif,1.0009927,-1.1445508148578682,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2AgBiCl6_relaxed.cif,-1.6829859,K2AgBiCl6,3.4,1.7435595774162693
DiffCSP-gen,formula_K2Li2Mn2CuO7_relaxed.cif,0.997821,-0.1009912725893675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Li2Mn2CuO7_relaxed.cif,-1.801305,K2Li2Mn2CuO7,3.0714285714285716,1.4374722712498649
DiffCSP-gen,formula_K2AgSbCl6_relaxed.cif,1.0020505,-0.8846936571464256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2AgSbCl6_relaxed.cif,-1.6591307,K2AgSbCl6,3.4,1.7435595774162693
DiffCSP-gen,formula_KNa7MgN_relaxed.cif,-0.0026594289,-2.1555076930825696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa7MgN_relaxed.cif,-0.02584505,KNa7MgN,3.6,2.90516780926679
DiffCSP-gen,formula_La2BiPd3(PtRh)2_relaxed.cif,-0.0012285784,-0.7863269719872579,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2BiPd3(PtRh)2_relaxed.cif,-0.6767516,La2BiPd3(PtRh)2,4.9,1.57797338380595
DiffCSP-gen,formula_KYSe2_relaxed.cif,0.99906266,-1.0846216753194094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KYSe2_relaxed.cif,-1.9199301,KYSe2,4.5,1.5
DiffCSP-gen,formula_KPd4S5_relaxed.cif,-0.0009663068,-0.3354512679357322,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPd4S5_relaxed.cif,-0.7889105,KPd4S5,3.7,0.6403124237432849
DiffCSP-gen,formula_KSn2_relaxed.cif,1.0007628,-0.008759528207159,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSn2_relaxed.cif,-0.27666304,KSn2,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_K4Mo2N5_relaxed.cif,4.984811e-05,-0.9163078325584132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4Mo2N5_relaxed.cif,-0.45537713,K4Mo2N5,2.909090909090909,1.9750509984000393
DiffCSP-gen,formula_La(SiRh)2_relaxed.cif,0.00044240803,-1.5399624147663317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(SiRh)2_relaxed.cif,-1.0866898,La(SiRh)2,6.8,4.621688003316537
DiffCSP-gen,formula_LaPd3_relaxed.cif,-0.0002554506,-0.3145758650150858,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaPd3_relaxed.cif,-0.7961019,LaPd3,5.0,2.0
DiffCSP-gen,formula_LaEu2MnAlO8_relaxed.cif,3.6668032e-05,-0.356511543164214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaEu2MnAlO8_relaxed.cif,-3.066258,LaEu2MnAlO8,3.0,1.8397324220155997
DiffCSP-gen,formula_La3SI6_relaxed.cif,0.9991424,-0.0902696471320131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3SI6_relaxed.cif,-1.8993571,La3SI6,2.1,0.8306623862918074
DiffCSP-gen,formula_K2Fe2OF7_relaxed.cif,0.6672845,-0.7597179885524276,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Fe2OF7_relaxed.cif,-2.6648207,K2Fe2OF7,2.8333333333333335,1.950783318453271
DiffCSP-gen,formula_K2AlH8PtO8_relaxed.cif,0.9989399,-2.2052933222989246,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2AlH8PtO8_relaxed.cif,-1.6679523,K2AlH8PtO8,1.95,1.4991664350564948
DiffCSP-gen,formula_La5ScSi9_relaxed.cif,-0.00012158975,-0.8376711898886767,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5ScSi9_relaxed.cif,-0.65756625,La5ScSi9,4.666666666666667,1.9550504398153574
DiffCSP-gen,formula_K2Li4V2O9_relaxed.cif,0.9990667,-0.2716259518692954,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Li4V2O9_relaxed.cif,-2.2285845,K2Li4V2O9,2.3529411764705883,1.4528340041445258
DiffCSP-gen,formula_LaFe4_relaxed.cif,-0.00030525774,-0.1470876379693117,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaFe4_relaxed.cif,0.09125543,LaFe4,5.2,0.9797958971132713
DiffCSP-gen,formula_KP3(HO3)3_relaxed.cif,1.0004692,-1.707688447814859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KP3(HO3)3_relaxed.cif,-2.3085146,KP3(HO3)3,1.8125,1.0734727523323542
DiffCSP-gen,formula_K3H7O6_relaxed.cif,1.000434,-0.8840021259924818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3H7O6_relaxed.cif,-1.4707571,K3H7O6,2.3125,2.61530949411346
DiffCSP-gen,formula_K3Mg2Cl2F5_relaxed.cif,0.99932194,-1.383816726769575e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Mg2Cl2F5_relaxed.cif,-3.1404889,K3Mg2Cl2F5,4.166666666666667,3.362373500305336
DiffCSP-gen,formula_K2P(HO2)3_relaxed.cif,1.0004977,-0.1260857016266569,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2P(HO2)3_relaxed.cif,-1.9632611,K2P(HO2)3,2.1666666666666665,1.7240134054647671
DiffCSP-gen,formula_KTePH4O7_relaxed.cif,0.99989057,-1.443869522631567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTePH4O7_relaxed.cif,-1.8603268,KTePH4O7,1.7857142857142858,1.2637004294967242
DiffCSP-gen,formula_K3Ti2O7_relaxed.cif,0.9987869,-0.638117729062215,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Ti2O7_relaxed.cif,-2.4052315,K3Ti2O7,1.8333333333333333,1.0671873729054748
DiffCSP-gen,formula_K2NaIrF6_relaxed.cif,0.9995805,-2.046049372907327,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaIrF6_relaxed.cif,-2.5655782,K2NaIrF6,4.2,4.354308211415448
DiffCSP-gen,formula_La3Cd_relaxed.cif,-0.0010045394,-0.3295223085562448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Cd_relaxed.cif,-0.15404578,La3Cd,12.0,0.0
DiffCSP-gen,formula_LaCo2SiN_relaxed.cif,0.00080832094,-1.4297514643559437,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCo2SiN_relaxed.cif,-0.8394108,LaCo2SiN,2.2,1.4696938456699071
DiffCSP-gen,formula_KZrCrAg4SnS8_relaxed.cif,0.999676,-0.0574679875767437,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KZrCrAg4SnS8_relaxed.cif,-0.9060435,KZrCrAg4SnS8,3.6875,1.0439558180306292
DiffCSP-gen,formula_K3Cu(Si2O5)2_relaxed.cif,0.99989176,-1.5896103133856825,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Cu(Si2O5)2_relaxed.cif,-2.7867522,K3Cu(Si2O5)2,2.2777777777777777,1.0437941237808852
DiffCSP-gen,formula_K3NaAs6_relaxed.cif,0.9972955,-0.0241754487253764,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3NaAs6_relaxed.cif,-0.4671836,K3NaAs6,3.1,1.6401219466856725
DiffCSP-gen,formula_InGa4Pd9_relaxed.cif,-0.00018294528,-0.3420323878740859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InGa4Pd9_relaxed.cif,-0.5783092,InGa4Pd9,5.571428571428571,1.761261143705422
DiffCSP-gen,formula_KLi2Ga2Bi2O9_relaxed.cif,0.99840677,-2.783221668649247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLi2Ga2Bi2O9_relaxed.cif,-1.8642651,KLi2Ga2Bi2O9,2.6875,1.1575161985907585
DiffCSP-gen,formula_La3Te5_relaxed.cif,0.013604786,-0.0217916626915647,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Te5_relaxed.cif,-1.6908579,La3Te5,5.5,1.5811388300841898
DiffCSP-gen,formula_La(AsIr)2_relaxed.cif,-0.00097362325,-0.7000648944107845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(AsIr)2_relaxed.cif,-0.7876407,La(AsIr)2,4.8,1.6000000000000003
DiffCSP-gen,formula_KNa3ZnCr3O10_relaxed.cif,0.9988668,-0.7588857117297197,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa3ZnCr3O10_relaxed.cif,-1.9078089,KNa3ZnCr3O10,2.611111111111111,1.6377114414426306
DiffCSP-gen,formula_LaNi2_relaxed.cif,-0.0006638281,-4.201601081007175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaNi2_relaxed.cif,-0.3981228,LaNi2,6.0,4.242640687119285
DiffCSP-gen,formula_KFeAs2H3O8_relaxed.cif,0.99864495,-2.0631973417696194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KFeAs2H3O8_relaxed.cif,-1.6804593,KFeAs2H3O8,1.6666666666666667,1.0749676997731399
DiffCSP-gen,formula_K4La2CuAs7Au_relaxed.cif,0.9973029,-0.0062082492965221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4La2CuAs7Au_relaxed.cif,-0.6783979,K4La2CuAs7Au,3.2,1.4236104336041748
DiffCSP-gen,formula_KRb2InF6_relaxed.cif,0.9997972,-2.217638015085813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2InF6_relaxed.cif,-3.0192728,KRb2InF6,4.2,4.354308211415448
DiffCSP-gen,formula_K4VCr4O11_relaxed.cif,0.99781406,-0.232494440376225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4VCr4O11_relaxed.cif,-2.0627058,K4VCr4O11,2.4,1.2409673645990857
DiffCSP-gen,formula_K2B2H9O7_relaxed.cif,0.9978832,-0.2377661645259125,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2B2H9O7_relaxed.cif,-1.6676208,K2B2H9O7,1.4,0.9695359714832659
DiffCSP-gen,formula_LaAg_relaxed.cif,-0.0004940145,-8.556742161796533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAg_relaxed.cif,-0.2579965,LaAg,8.0,0.0
DiffCSP-gen,formula_K2V3HO8_relaxed.cif,0.9979702,-0.1577163346839847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2V3HO8_relaxed.cif,-2.330876,K2V3HO8,2.2857142857142856,1.6225452416572208
DiffCSP-gen,formula_K2CrF6_relaxed.cif,0.99830616,-1.496140732878677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CrF6_relaxed.cif,-2.9908273,K2CrF6,4.0,4.546060565661952
DiffCSP-gen,formula_LaP4Pd5_relaxed.cif,2.2891909e-05,-0.0094915477004047,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaP4Pd5_relaxed.cif,-0.7630538,LaP4Pd5,4.95,1.7168284713389397
DiffCSP-gen,formula_La(FeB)2_relaxed.cif,-0.0003661774,-2.032295510891647e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(FeB)2_relaxed.cif,-0.41977698,La(FeB)2,6.8,5.6
DiffCSP-gen,formula_LaAs3_relaxed.cif,-0.0004313104,-0.9697550273274684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAs3_relaxed.cif,-0.52213025,LaAs3,12.0,0.0
DiffCSP-gen,formula_InCo2Sn_relaxed.cif,-0.00013992935,-6.65896549549091e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InCo2Sn_relaxed.cif,0.10888204,InCo2Sn,8.0,0.0
DiffCSP-gen,formula_K3Mn4O7_relaxed.cif,0.003092777,-2.177112906773341,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Mn4O7_relaxed.cif,-1.852014,K3Mn4O7,3.0,0.9258200997725514
DiffCSP-gen,formula_K2InSbBr6_relaxed.cif,0.99745667,-0.0008454213660705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2InSbBr6_relaxed.cif,-1.4109939,K2InSbBr6,2.8,2.227105745132009
DiffCSP-gen,formula_KZnTe_relaxed.cif,0.9971101,-0.1451562285633651,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KZnTe_relaxed.cif,-0.8119712,KZnTe,3.5,2.217355782608345
DiffCSP-gen,formula_K2PrYBr6_relaxed.cif,0.997455,-0.0186023238545988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2PrYBr6_relaxed.cif,-1.8601638,K2PrYBr6,3.6,1.9595917942265426
DiffCSP-gen,formula_K2Au2F5_relaxed.cif,0.9996841,-0.5615084043058266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Au2F5_relaxed.cif,-2.006034,K2Au2F5,2.4444444444444446,1.640535895581489
DiffCSP-gen,formula_InTe_relaxed.cif,-9.793788e-06,-0.3212727566090801,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InTe_relaxed.cif,-0.28010342,InTe,4.25,1.3919410907075054
DiffCSP-gen,formula_LaCuGe3_relaxed.cif,-0.00022664666,-0.6368490194947073,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCuGe3_relaxed.cif,-0.46051267,LaCuGe3,6.0,2.932575659723036
DiffCSP-gen,formula_K3Na(GaGe)2_relaxed.cif,-0.0012773648,-0.1550030273074358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Na(GaGe)2_relaxed.cif,-0.19879472,K3Na(GaGe)2,4.5,1.5
DiffCSP-gen,formula_KGeCl3_relaxed.cif,0.99981177,-2.425755199214416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KGeCl3_relaxed.cif,-1.6869569,KGeCl3,2.2,1.469693845669907
DiffCSP-gen,formula_KMg2TeO6_relaxed.cif,0.99961746,-1.2879691816776837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMg2TeO6_relaxed.cif,-2.1792102,KMg2TeO6,3.1,1.5132745950421556
DiffCSP-gen,formula_KZr2AgO6_relaxed.cif,2.8461218e-06,-0.0477123933212958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KZr2AgO6_relaxed.cif,-2.6816237,KZr2AgO6,3.4,1.562049935181331
DiffCSP-gen,formula_La3CO6_relaxed.cif,0.99798405,-1.2763275644006054,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3CO6_relaxed.cif,-3.3701124,La3CO6,2.7,1.5524174696260025
DiffCSP-gen,formula_K2LiMoO4F_relaxed.cif,1.0002439,-0.4394877749300152,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LiMoO4F_relaxed.cif,-2.4578738,K2LiMoO4F,2.4444444444444446,1.5713484026367723
DiffCSP-gen,formula_K3Ti4(CuO5)2_relaxed.cif,1.0005381,-0.3007083114886207,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Ti4(CuO5)2_relaxed.cif,-2.6397169,K3Ti4(CuO5)2,2.9473684210526314,1.4680342822085635
DiffCSP-gen,formula_KCu4PdS2_relaxed.cif,0.99915636,-0.0185645565942824,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCu4PdS2_relaxed.cif,-0.503415,KCu4PdS2,3.75,2.1065374432940898
DiffCSP-gen,formula_In7Ru2_relaxed.cif,0.09854655,-0.056635234126268,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In7Ru2_relaxed.cif,-0.0859454,In7Ru2,4.277777777777778,1.7576991132840416
DiffCSP-gen,formula_La(CuSi)2_relaxed.cif,0.00068920106,-1.425343381328989e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(CuSi)2_relaxed.cif,-0.5771416,La(CuSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_La7C13_relaxed.cif,-0.00012778863,-0.0282644256967577,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La7C13_relaxed.cif,-0.19627614,La7C13,2.15,1.3518505834595773
DiffCSP-gen,formula_KNiSn7Pt_relaxed.cif,0.0014541447,-0.0738470730590957,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNiSn7Pt_relaxed.cif,-0.29382464,KNiSn7Pt,4.0,2.449489742783178
DiffCSP-gen,formula_K3AsF6_relaxed.cif,1.0012243,-1.6780652395584834,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3AsF6_relaxed.cif,-2.8439534,K3AsF6,2.8,2.227105745132009
DiffCSP-gen,formula_KSrLaSbO6_relaxed.cif,1.0007821,-1.8082069774922032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSrLaSbO6_relaxed.cif,-2.737094,KSrLaSbO6,2.8,2.227105745132009
DiffCSP-gen,formula_La2CuAs_relaxed.cif,-0.00020593405,-0.3446067039386723,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2CuAs_relaxed.cif,-0.86226606,La2CuAs,6.75,0.4330127018922193
DiffCSP-gen,formula_K2Sn3PtAu2_relaxed.cif,0.00081844255,-4.4072118872625376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Sn3PtAu2_relaxed.cif,-0.3609947,K2Sn3PtAu2,6.0,2.345207879911715
DiffCSP-gen,formula_K3Al8Pt_relaxed.cif,0.00035838783,-1.4967396427124025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Al8Pt_relaxed.cif,-0.2707751,K3Al8Pt,5.416666666666667,1.9346977943739831
DiffCSP-gen,formula_KSr3_relaxed.cif,-0.002721712,-1.107265944806548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSr3_relaxed.cif,-0.06039889,KSr3,8.0,0.0
DiffCSP-gen,formula_La2Bi_relaxed.cif,-0.001651369,-5.403539163839074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Bi_relaxed.cif,-0.71187556,La2Bi,8.444444444444445,1.3425606637327303
DiffCSP-gen,formula_K_relaxed.cif,-0.00447258,-0.0635847442648604,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K_relaxed.cif,0.026566103,K,8.0,0.0
DiffCSP-gen,formula_K2LiAgF5_relaxed.cif,0.9972807,-0.0581037726983747,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LiAgF5_relaxed.cif,-2.572881,K2LiAgF5,2.4444444444444446,1.4989708403591155
DiffCSP-gen,formula_KGaS2_relaxed.cif,0.99961567,-0.1185312816999582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KGaS2_relaxed.cif,-1.3303155,KGaS2,3.0,1.0
DiffCSP-gen,formula_K4Cu4Se7_relaxed.cif,0.9985542,-0.1727061968143122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4Cu4Se7_relaxed.cif,-0.71707225,K4Cu4Se7,4.133333333333334,2.305548862105411
DiffCSP-gen,formula_LaGe3Rh_relaxed.cif,0.00047315657,-0.0384599024552062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaGe3Rh_relaxed.cif,-0.70471287,LaGe3Rh,5.4,5.953150426454887
DiffCSP-gen,formula_InAsPt_relaxed.cif,-0.00070958957,-0.7098752016234388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InAsPt_relaxed.cif,-0.4545824,InAsPt,3.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_KSbO3_relaxed.cif,0.99936414,-2.0194280553518546e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSbO3_relaxed.cif,-1.8564161,KSbO3,4.8,3.9191835884530843
DiffCSP-gen,formula_K2NaAlF6_relaxed.cif,1.0025276,-1.6737555690850994e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaAlF6_relaxed.cif,-3.4897513,K2NaAlF6,4.2,4.354308211415448
DiffCSP-gen,formula_LaAl3_relaxed.cif,0.00066747516,-6.332967815621763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAl3_relaxed.cif,-0.45226985,LaAl3,7.5,2.598076211353316
DiffCSP-gen,formula_La3Cd2CuBiCl5O4_relaxed.cif,0.9979671,-3.754246672739282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Cd2CuBiCl5O4_relaxed.cif,-2.3823576,La3Cd2CuBiCl5O4,2.5625,1.4986973510352248
DiffCSP-gen,formula_K2NpO4_relaxed.cif,0.9975605,-1.1478229820054405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NpO4_relaxed.cif,-2.8881752,K2NpO4,2.5714285714285716,1.5907898179514348
DiffCSP-gen,formula_K2RbMnF6_relaxed.cif,1.0003389,-1.2602182765450467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2RbMnF6_relaxed.cif,-2.997472,K2RbMnF6,2.4,1.8
DiffCSP-gen,formula_La2Mn3O6_relaxed.cif,-0.000101566315,-4.92759085821389,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Mn3O6_relaxed.cif,-2.7049773,La2Mn3O6,3.272727272727273,1.052348809344566
DiffCSP-gen,formula_InAs_relaxed.cif,-0.0007439777,-0.071721867728822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InAs_relaxed.cif,-0.16878231,InAs,4.0,0.0
DiffCSP-gen,formula_La2Cu2GePt_relaxed.cif,-0.0006896332,-0.0937076207144239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Cu2GePt_relaxed.cif,-0.6782949,La2Cu2GePt,5.5,2.140872096444188
DiffCSP-gen,formula_K3LiPdPb2_relaxed.cif,0.9945797,-0.0816195732858423,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3LiPdPb2_relaxed.cif,-0.26056302,K3LiPdPb2,4.857142857142857,1.64130361329658
DiffCSP-gen,formula_KNaMg2O3F_relaxed.cif,0.998873,-0.0732708297666865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNaMg2O3F_relaxed.cif,-2.4476607,KNaMg2O3F,3.625,1.2183492931011204
DiffCSP-gen,formula_LaAlI2_relaxed.cif,0.001542829,-0.2964941514701207,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAlI2_relaxed.cif,-1.1544989,LaAlI2,4.5,1.5
DiffCSP-gen,formula_KInI3_relaxed.cif,0.9970895,-7.658086458451725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KInI3_relaxed.cif,-0.95809793,KInI3,3.4,1.7435595774162693
DiffCSP-gen,formula_LaHS_relaxed.cif,0.9996388,-0.1980360888211046,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaHS_relaxed.cif,-1.7829537,LaHS,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_KRbCr2F14_relaxed.cif,1.0012,-0.715344489149801,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRbCr2F14_relaxed.cif,-2.3667066,KRbCr2F14,2.3333333333333335,2.449489742783178
DiffCSP-gen,formula_KAl3P3O13_relaxed.cif,1.0007136,-1.0299200942416262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAl3P3O13_relaxed.cif,-2.8255658,KAl3P3O13,2.15,1.2359207094308275
DiffCSP-gen,formula_La2TaMnO6_relaxed.cif,0.9952183,-1.515177071192908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2TaMnO6_relaxed.cif,-3.3506312,La2TaMnO6,3.2,1.5999999999999999
DiffCSP-gen,formula_LaEu2Cl6_relaxed.cif,1.0095049,-0.306267209312587,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaEu2Cl6_relaxed.cif,-2.794257,LaEu2Cl6,4.0,1.5634719199411433
DiffCSP-gen,formula_K2InSbCl6_relaxed.cif,1.0013391,-0.7266960923246725,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2InSbCl6_relaxed.cif,-1.7340789,K2InSbCl6,2.9,2.022374841615669
DiffCSP-gen,formula_LaPa(ClO)2_relaxed.cif,0.0010503083,-2.423609955751377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaPa(ClO)2_relaxed.cif,-3.156551,LaPa(ClO)2,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_La3TlH_relaxed.cif,-0.0009160042,-5.266440382859134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3TlH_relaxed.cif,-0.4022298,La3TlH,4.8,3.919183588453085
DiffCSP-gen,formula_KNaLiV2F12_relaxed.cif,1.0017616,-1.046216550454494,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNaLiV2F12_relaxed.cif,-3.0747669,KNaLiV2F12,2.235294117647059,1.7666655785507301
DiffCSP-gen,formula_K2NaSmBr6_relaxed.cif,0.99927914,-0.4491469407171807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaSmBr6_relaxed.cif,-2.0931373,K2NaSmBr6,3.4,1.7435595774162693
DiffCSP-gen,formula_KVO2_relaxed.cif,1.0002396,-1.1798465628906805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KVO2_relaxed.cif,-2.1468568,KVO2,4.5,1.5
DiffCSP-gen,formula_K3Tl2Cd2HgBi(S3O2)2_relaxed.cif,1.001503,-4.206340772918328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Tl2Cd2HgBi(S3O2)2_relaxed.cif,-1.0202551,K3Tl2Cd2HgBi(S3O2)2,2.3684210526315788,1.086303549502647
DiffCSP-gen,formula_KH4Cl2O9_relaxed.cif,1.0004495,-1.021280354565956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KH4Cl2O9_relaxed.cif,-1.0196258,KH4Cl2O9,1.625,1.0532687216470449
DiffCSP-gen,formula_LaAl5_relaxed.cif,0.00085727125,-1.0518425545807597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaAl5_relaxed.cif,-0.3686427,LaAl5,9.0,4.123105625617661
DiffCSP-gen,formula_KNaV2O6_relaxed.cif,1.0004138,-1.5017528151036743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNaV2O6_relaxed.cif,-2.410778,KNaV2O6,2.3,1.6155494421403511
DiffCSP-gen,formula_K2SbTe2_relaxed.cif,0.99840164,-0.3425823501685212,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2SbTe2_relaxed.cif,-0.7607393,K2SbTe2,2.5,1.5
DiffCSP-gen,formula_K2Li2MgSnPt4_relaxed.cif,-0.0016519614,-0.6365555838761714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Li2MgSnPt4_relaxed.cif,-0.52546763,K2Li2MgSnPt4,4.2,2.638181191654584
DiffCSP-gen,formula_Ir_relaxed.cif,0.00040385872,-7.891485726609087e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_Ir_relaxed.cif,0.0016227961,Ir,12.0,0.0
DiffCSP-gen,formula_La5GaO8_relaxed.cif,0.99818087,-0.3694163884176629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5GaO8_relaxed.cif,-3.5917802,La5GaO8,3.357142857142857,1.493181782883348
DiffCSP-gen,formula_K5CrAgSn2S7_relaxed.cif,1.000373,-0.0696012497622103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5CrAgSn2S7_relaxed.cif,-1.1113249,K5CrAgSn2S7,2.75,1.346291201783626
DiffCSP-gen,formula_LaMgPb2_relaxed.cif,-0.0005994551,-7.819698810581959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaMgPb2_relaxed.cif,-0.41007432,LaMgPb2,12.0,0.0
DiffCSP-gen,formula_KSnO3_relaxed.cif,0.0028626136,-3.530227113774928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSnO3_relaxed.cif,-1.8146956,KSnO3,4.8,3.919183588453085
DiffCSP-gen,formula_KCeS2_relaxed.cif,0.99911106,-1.2416948504915318e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCeS2_relaxed.cif,-2.0899405,KCeS2,4.5,1.5
DiffCSP-gen,formula_KLiSn2(O2F)2_relaxed.cif,0.9954556,-2.3924280720737827,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiSn2(O2F)2_relaxed.cif,-2.290589,KLiSn2(O2F)2,4.4,2.870540018881465
DiffCSP-gen,formula_La2MnFeO6_relaxed.cif,0.99971914,-0.2537595326746337,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2MnFeO6_relaxed.cif,-2.9604418,La2MnFeO6,3.1,1.7000000000000002
DiffCSP-gen,formula_La3O5_relaxed.cif,0.99834013,-1.6270252900442437,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3O5_relaxed.cif,-3.6442213,La3O5,3.9375,1.5194057226429023
DiffCSP-gen,formula_KLi2Sn2O7_relaxed.cif,1.0003564,-0.4479467988568977,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLi2Sn2O7_relaxed.cif,-1.8523484,KLi2Sn2O7,3.1666666666666665,1.404358295529393
DiffCSP-gen,formula_K2CeHgBr6_relaxed.cif,0.9942199,-0.0291071997269283,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2CeHgBr6_relaxed.cif,-1.8928484,K2CeHgBr6,2.3,1.8466185312619385
DiffCSP-gen,formula_IrAu3_relaxed.cif,0.0007696003,-8.44510101707581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_IrAu3_relaxed.cif,0.051204205,IrAu3,12.0,0.0
DiffCSP-gen,formula_KSrH7Cl3O2_relaxed.cif,0.9995898,-0.2881331853634366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSrH7Cl3O2_relaxed.cif,-1.4463856,KSrH7Cl3O2,1.7857142857142858,1.3720980508784677
DiffCSP-gen,formula_KAlCoO6_relaxed.cif,0.9984467,-0.2892618389329277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAlCoO6_relaxed.cif,-1.4914392,KAlCoO6,2.888888888888889,2.4241582476968255
DiffCSP-gen,formula_K2Ba(N2O5)2_relaxed.cif,1.0011544,-0.7174014757038836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Ba(N2O5)2_relaxed.cif,-1.4814241,K2Ba(N2O5)2,2.2941176470588234,2.1629148601000274
DiffCSP-gen,formula_KP2_relaxed.cif,0.9998696,-0.02540396033187,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KP2_relaxed.cif,-0.41544074,KP2,3.1666666666666665,1.9075871903766
DiffCSP-gen,formula_K3V5O12_relaxed.cif,0.9991728,-0.139274992042809,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3V5O12_relaxed.cif,-2.3966136,K3V5O12,2.1,1.2206555615733703
DiffCSP-gen,formula_InAg_relaxed.cif,-0.0011109039,-1.1370951414457795,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_InAg_relaxed.cif,-0.00938189,InAg,8.0,0.0
DiffCSP-gen,formula_K2LiEuI6_relaxed.cif,0.9957893,-0.039488665346648,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LiEuI6_relaxed.cif,-1.5287569,K2LiEuI6,2.8,1.5362291495737217
DiffCSP-gen,formula_KZrS2_relaxed.cif,-0.0016857535,-1.4217124682821656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KZrS2_relaxed.cif,-1.8467021,KZrS2,4.5,1.5
DiffCSP-gen,formula_K2GaHgCl6_relaxed.cif,0.001368612,-2.369100617505599,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2GaHgCl6_relaxed.cif,-1.736101,K2GaHgCl6,3.0,2.449489742783178
DiffCSP-gen,formula_LaB2Ru3_relaxed.cif,-0.0009268075,-1.792559706685365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaB2Ru3_relaxed.cif,-0.46357977,LaB2Ru3,7.333333333333333,5.734883511361751
DiffCSP-gen,formula_La3Al5Pd_relaxed.cif,0.0005010329,-1.1755592756219237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Al5Pd_relaxed.cif,-0.56621575,La3Al5Pd,5.333333333333333,1.699673171197595
DiffCSP-gen,formula_K2NaBiI5_relaxed.cif,1.0001464,-0.0440298340706262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2NaBiI5_relaxed.cif,-1.2913809,K2NaBiI5,3.2222222222222223,1.547598697464902
DiffCSP-gen,formula_K3AsBr6_relaxed.cif,0.99964404,-9.376759673757588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3AsBr6_relaxed.cif,-1.5204436,K3AsBr6,3.0,2.449489742783178
DiffCSP-gen,formula_K2MgCoS3O13_relaxed.cif,0.999802,-0.3224522603337363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2MgCoS3O13_relaxed.cif,-1.9907032,K2MgCoS3O13,1.95,1.3592277219068187
DiffCSP-gen,formula_La2O3_relaxed.cif,0.9991832,-1.0348936370069295,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2O3_relaxed.cif,-3.8780966,La2O3,4.4,0.7999999999999999
DiffCSP-gen,formula_La2Te5_relaxed.cif,-0.001156617,-6.855087217351466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Te5_relaxed.cif,-1.3456576,La2Te5,4.857142857142857,1.3014905113063282
DiffCSP-gen,formula_La4ZnPt2_relaxed.cif,-0.00032845885,-0.0227016192001462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4ZnPt2_relaxed.cif,-0.77797437,La4ZnPt2,5.714285714285714,1.8294640678379568
DiffCSP-gen,formula_KPrTeSe_relaxed.cif,0.9985286,-0.030602885888025,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPrTeSe_relaxed.cif,-1.7196009,KPrTeSe,5.25,1.299038105676658
DiffCSP-gen,formula_KPbF3_relaxed.cif,0.9980757,-2.2449317771665083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KPbF3_relaxed.cif,-2.7939165,KPbF3,2.8,1.469693845669907
DiffCSP-gen,formula_K2DyHfO6_relaxed.cif,0.001300849,-5.4097464950440106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2DyHfO6_relaxed.cif,-2.7843292,K2DyHfO6,4.8,3.919183588453085
DiffCSP-gen,formula_La2Mn(SnP)2_relaxed.cif,-6.006658e-05,-2.0382771077339923,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Mn(SnP)2_relaxed.cif,-0.8833138,La2Mn(SnP)2,3.7142857142857144,1.5779087167410373
DiffCSP-gen,formula_K3TmF6_relaxed.cif,0.999895,-1.5876537642482058,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3TmF6_relaxed.cif,-3.6626797,K3TmF6,2.8,2.227105745132009
DiffCSP-gen,formula_La3Al3ZnGe11_relaxed.cif,-0.00021547452,-0.4890660765595697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Al3ZnGe11_relaxed.cif,-0.35878682,La3Al3ZnGe11,5.166666666666667,2.4324199198877374
DiffCSP-gen,formula_K4Cd2SnPb_relaxed.cif,0.9960296,-0.0208960502964839,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K4Cd2SnPb_relaxed.cif,-0.20785679,K4Cd2SnPb,4.25,1.6393596310755
DiffCSP-gen,formula_La_relaxed.cif,-0.0009931624,-0.3655045017089488,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La_relaxed.cif,0.018628255,La,12.0,0.0
DiffCSP-gen,formula_La(FeSi)2_relaxed.cif,-0.00016803294,-1.128803731539936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(FeSi)2_relaxed.cif,-0.618518,La(FeSi)2,6.4,4.800000000000001
DiffCSP-gen,formula_KHoNiTe(HO2)2_relaxed.cif,0.0014067665,-2.291854175105894,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KHoNiTe(HO2)2_relaxed.cif,-1.7476646,KHoNiTe(HO2)2,1.6,0.9165151389911681
DiffCSP-gen,formula_LaFeO3_relaxed.cif,0.9978658,-0.8717518299361566,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaFeO3_relaxed.cif,-2.8794162,LaFeO3,3.0,1.5491933384829668
DiffCSP-gen,formula_K2FeCu2S5_relaxed.cif,0.0030236766,-0.1450695034920939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2FeCu2S5_relaxed.cif,-0.8787663,K2FeCu2S5,3.2,1.4
DiffCSP-gen,formula_KMgCd4O6_relaxed.cif,0.9980141,-0.1329451300763944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KMgCd4O6_relaxed.cif,-1.5650911,KMgCd4O6,3.5,1.118033988749895
DiffCSP-gen,formula_K2LiMoCl6_relaxed.cif,1.0014766,-1.3018929546759574,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2LiMoCl6_relaxed.cif,-1.905909,K2LiMoCl6,4.8,3.919183588453085
DiffCSP-gen,formula_K2ZnFe(PO5)2_relaxed.cif,1.0005364,-0.2117500845519711,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ZnFe(PO5)2_relaxed.cif,-2.1709225,K2ZnFe(PO5)2,2.25,1.75
DiffCSP-gen,formula_K(Se2O3)3_relaxed.cif,0.99813914,-0.2888025403921194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K(Se2O3)3_relaxed.cif,-1.0910602,K(Se2O3)3,1.5625,1.2231491119238078
DiffCSP-gen,formula_KLi3VPHO8_relaxed.cif,0.99908614,-0.2543950484448122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLi3VPHO8_relaxed.cif,-2.4254434,KLi3VPHO8,2.066666666666667,1.339983416149452
DiffCSP-gen,formula_K3Pt3S5_relaxed.cif,0.99787545,-0.0489842612587692,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Pt3S5_relaxed.cif,-1.0870895,K3Pt3S5,3.4545454545454546,1.6160353486028345
DiffCSP-gen,formula_K2B6PdO11_relaxed.cif,0.99894035,-0.6819336169965394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2B6PdO11_relaxed.cif,-2.576461,K2B6PdO11,2.65,1.1079259903080168
DiffCSP-gen,formula_K5GeTe_relaxed.cif,-0.00085181,-0.0882281067814065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K5GeTe_relaxed.cif,-0.40676492,K5GeTe,2.142857142857143,1.2453996981544782
DiffCSP-gen,formula_La2Lu(SnPt)3_relaxed.cif,0.00080627576,-5.24281304978639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Lu(SnPt)3_relaxed.cif,-1.0752342,La2Lu(SnPt)3,5.777777777777778,1.9309052441091963
DiffCSP-gen,formula_KN4O5_relaxed.cif,1.0005454,-1.711489137307318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KN4O5_relaxed.cif,-0.9270681,KN4O5,1.7,1.268857754044952
DiffCSP-gen,formula_KAsBr3_relaxed.cif,0.99879205,-0.4364645820311243,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KAsBr3_relaxed.cif,-1.0455443,KAsBr3,4.8,3.919183588453085
DiffCSP-gen,formula_K3MnF6_relaxed.cif,0.99925077,-0.8759443263533223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3MnF6_relaxed.cif,-3.0081165,K3MnF6,2.6,2.0099751242241783
DiffCSP-gen,formula_La3Pt_relaxed.cif,-0.0007562414,-3.625825955496318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Pt_relaxed.cif,-0.62477237,La3Pt,3.0,1.7320508075688772
DiffCSP-gen,formula_K2Cu9SiPPd_relaxed.cif,-0.00024987012,-0.0403693329740044,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Cu9SiPPd_relaxed.cif,-0.08530507,K2Cu9SiPPd,7.357142857142857,3.351058315925686
DiffCSP-gen,formula_KLi2V2WO10_relaxed.cif,0.9993262,-0.6659551867892533,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLi2V2WO10_relaxed.cif,-2.2596183,KLi2V2WO10,2.25,1.0897247358851685
DiffCSP-gen,formula_KNaSr3Sm(WO5)2_relaxed.cif,0.99970126,-0.5513432066020519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNaSr3Sm(WO5)2_relaxed.cif,-2.7869072,KNaSr3Sm(WO5)2,2.611111111111111,1.9476164603286783
DiffCSP-gen,formula_K3Ag3Se4S_relaxed.cif,0.99890685,-0.0544754660041772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Ag3Se4S_relaxed.cif,-0.668507,K3Ag3Se4S,3.909090909090909,2.2745447278539643
DiffCSP-gen,formula_KRb2Tm4I13_relaxed.cif,0.9984721,-0.0126383259031713,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2Tm4I13_relaxed.cif,-1.4389791,KRb2Tm4I13,2.95,1.3592277219068185
DiffCSP-gen,formula_In7Sn_relaxed.cif,0.00039340183,-7.560404073996142e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_In7Sn_relaxed.cif,-0.050871,In7Sn,12.0,0.0
DiffCSP-gen,formula_La(CoSi)2_relaxed.cif,0.0005977452,-1.1791023762837966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La(CoSi)2_relaxed.cif,-0.7329813,La(CoSi)2,6.4,4.800000000000001
DiffCSP-gen,formula_KCdF3_relaxed.cif,0.9993832,-2.849942872101745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCdF3_relaxed.cif,-2.662911,KCdF3,4.8,3.919183588453085
DiffCSP-gen,formula_La12Co5Br_relaxed.cif,-0.0012096465,-1.0977805281960586,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La12Co5Br_relaxed.cif,-0.29932982,La12Co5Br,2.7222222222222223,1.5918387535438228
DiffCSP-gen,formula_K2ZnBi(BO5)2_relaxed.cif,1.0007653,-0.3846765680545926,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2ZnBi(BO5)2_relaxed.cif,-1.7677954,K2ZnBi(BO5)2,2.375,1.5360257159305635
DiffCSP-gen,formula_KSe4F13_relaxed.cif,1.0005696,-0.726466261099603,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KSe4F13_relaxed.cif,-2.1480846,KSe4F13,1.6666666666666667,1.1055415967851332
DiffCSP-gen,formula_K2RbW2O7_relaxed.cif,0.99958134,-0.9210614975297656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2RbW2O7_relaxed.cif,-2.1999345,K2RbW2O7,2.25,1.3616778865306827
DiffCSP-gen,formula_KNa(CuO)3_relaxed.cif,-0.000982359,-0.3725893589287857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KNa(CuO)3_relaxed.cif,-1.152485,KNa(CuO)3,2.375,0.4841229182759271
DiffCSP-gen,formula_K2MgPH5SO10_relaxed.cif,0.9996015,-0.7994424675118078,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2MgPH5SO10_relaxed.cif,-2.1045167,K2MgPH5SO10,1.7,1.1445523142259595
DiffCSP-gen,formula_KFeO2_relaxed.cif,0.9972489,-0.5426044226418222,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KFeO2_relaxed.cif,-1.8013526,KFeO2,3.25,1.0897247358851685
DiffCSP-gen,formula_K3H9BrO6_relaxed.cif,0.99961567,-0.0860298341383627,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3H9BrO6_relaxed.cif,-1.5019306,K3H9BrO6,1.6842105263157894,1.2162336850832993
DiffCSP-gen,formula_K3TlF6_relaxed.cif,0.99992085,-1.1352795697492676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3TlF6_relaxed.cif,-2.757951,K3TlF6,3.0,2.449489742783178
DiffCSP-gen,formula_K2RbSrS2O7_relaxed.cif,1.0010619,-0.6971831298405847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2RbSrS2O7_relaxed.cif,-2.4231582,K2RbSrS2O7,2.3846153846153846,1.9429739908177055
DiffCSP-gen,formula_La2Mg2Sn_relaxed.cif,-0.00041323528,-0.8090110668834958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2Mg2Sn_relaxed.cif,-0.30740356,La2Mg2Sn,7.2,1.32664991614216
DiffCSP-gen,formula_KLaV2O5_relaxed.cif,0.9988748,-1.644588709364174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLaV2O5_relaxed.cif,-2.7523305,KLaV2O5,2.6666666666666665,2.160246899469287
DiffCSP-gen,formula_La3Au5_relaxed.cif,0.0007842779,-0.0193021104409719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La3Au5_relaxed.cif,-0.83024275,La3Au5,7.75,1.0307764064044151
DiffCSP-gen,formula_KCaHg2O3_relaxed.cif,0.9991739,-6.573829768990257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KCaHg2O3_relaxed.cif,-1.6301547,KCaHg2O3,2.0,1.4142135623730951
DiffCSP-gen,formula_KIrF6_relaxed.cif,0.0023829862,-0.3474602132312506,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KIrF6_relaxed.cif,-2.257734,KIrF6,2.25,2.165063509461097
DiffCSP-gen,formula_La4Zn4CrSe11_relaxed.cif,0.9977783,-0.0333964817094966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La4Zn4CrSe11_relaxed.cif,-1.2690501,La4Zn4CrSe11,3.1,1.9974984355438177
DiffCSP-gen,formula_La5Sb4_relaxed.cif,-0.0004939623,-1.0228887876392269e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La5Sb4_relaxed.cif,-1.2078083,La5Sb4,7.555555555555555,1.8324913891634047
DiffCSP-gen,formula_KGa2AgO4_relaxed.cif,0.99694645,-0.1626719108706215,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KGa2AgO4_relaxed.cif,-1.8422172,KGa2AgO4,3.0,1.0
DiffCSP-gen,formula_KFe5F11_relaxed.cif,1.00134,-1.2315079491012713,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KFe5F11_relaxed.cif,-2.6601872,KFe5F11,2.7058823529411766,1.1764705882352942
DiffCSP-gen,formula_K2Y2FeAsI5_relaxed.cif,0.9980887,-0.3277243311679705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2Y2FeAsI5_relaxed.cif,-1.3570192,K2Y2FeAsI5,2.090909090909091,1.083306844346635
DiffCSP-gen,formula_KRb2SbF5_relaxed.cif,0.99954796,-2.124371723926118,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2SbF5_relaxed.cif,-2.7595494,KRb2SbF5,2.5555555555555554,1.7708197167232473
DiffCSP-gen,formula_KTb6O7_relaxed.cif,0.00646786,-1.2476528888699978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KTb6O7_relaxed.cif,-3.176047,KTb6O7,5.571428571428571,0.49487165930539345
DiffCSP-gen,formula_K2EuTlFeGeO6_relaxed.cif,-0.0019356497,-0.0958089352498948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2EuTlFeGeO6_relaxed.cif,-2.0533109,K2EuTlFeGeO6,2.5,1.4433756729740645
DiffCSP-gen,formula_LaCo(SeO3)2_relaxed.cif,0.9997455,-0.3980361226521845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_LaCo(SeO3)2_relaxed.cif,-1.9653275,LaCo(SeO3)2,1.7,1.2288205727444506
DiffCSP-gen,formula_KLiCuGe4S7_relaxed.cif,0.99855304,-0.2068952511723588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KLiCuGe4S7_relaxed.cif,-0.8869699,KLiCuGe4S7,3.0,0.9258200997725514
DiffCSP-gen,formula_La2(SiNi)7_relaxed.cif,-2.6576221e-05,-3.240330183551668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_La2(SiNi)7_relaxed.cif,-0.6837292,La2(SiNi)7,5.8125,1.7036266463048764
DiffCSP-gen,formula_KBa2SbO6_relaxed.cif,0.99993205,-0.7147656917803011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KBa2SbO6_relaxed.cif,-2.400334,KBa2SbO6,2.8,2.227105745132009
DiffCSP-gen,formula_K3BiAu4_relaxed.cif,-0.0006361827,-0.4288368789218691,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3BiAu4_relaxed.cif,-0.35658944,K3BiAu4,3.625,1.653594569415369
DiffCSP-gen,formula_K2BiCl4_relaxed.cif,0.99882376,-1.1589674717111977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K2BiCl4_relaxed.cif,-1.7823089,K2BiCl4,3.4285714285714284,3.063944369932459
DiffCSP-gen,formula_KRb2HgBr12_relaxed.cif,0.99850667,-0.0537076229747545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_KRb2HgBr12_relaxed.cif,-1.1522721,KRb2HgBr12,2.5,2.2638462845343543
DiffCSP-gen,formula_K3CuHg3Sb8P2PtAu_relaxed.cif,0.0015807711,-0.2207555817714834,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3CuHg3Sb8P2PtAu_relaxed.cif,-0.33391982,K3CuHg3Sb8P2PtAu,2.736842105263158,1.408325069501016
DiffCSP-gen,formula_K3Y4F11_relaxed.cif,1.0010774,-0.0113337723008019,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part1/formula_K3Y4F11_relaxed.cif,-3.7893455,K3Y4F11,3.2222222222222223,1.5830896498638898
DiffCSP-gen,formula_NaSbC4O11F_relaxed.cif,1.0006973,-0.7114964539597551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSbC4O11F_relaxed.cif,-1.7862452,NaSbC4O11F,1.7777777777777777,1.227262335243029
DiffCSP-gen,formula_Mo7Pt3_relaxed.cif,0.00052708015,-8.214294306854434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo7Pt3_relaxed.cif,-0.23818655,Mo7Pt3,12.0,0.0
DiffCSP-gen,formula_NaBi2Te_relaxed.cif,-0.0032021254,-1.320012811243107,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaBi2Te_relaxed.cif,-0.45752275,NaBi2Te,8.0,0.0
DiffCSP-gen,formula_NaYS2_relaxed.cif,1.0006092,-1.408266677771787e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaYS2_relaxed.cif,-2.1222858,NaYS2,6.0,0.0
DiffCSP-gen,formula_Mn5(O2F3)2_relaxed.cif,0.99970424,-0.0652690824998276,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn5(O2F3)2_relaxed.cif,-2.4163752,Mn5(O2F3)2,3.3333333333333335,1.5347819244295118
DiffCSP-gen,formula_NaCaTlGeO5_relaxed.cif,0.9989972,-0.3802055919951684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCaTlGeO5_relaxed.cif,-2.1029983,NaCaTlGeO5,2.111111111111111,1.4487116456005888
DiffCSP-gen,formula_Nd2Ti(CuO4)2_relaxed.cif,0.0002040267,-0.4892852606347181,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Ti(CuO4)2_relaxed.cif,-2.647419,Nd2Ti(CuO4)2,2.5384615384615383,1.5499570522776833
DiffCSP-gen,formula_MnFeAs2_relaxed.cif,-0.0016568974,-1.163249192498512e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnFeAs2_relaxed.cif,-0.22329125,MnFeAs2,7.0,1.0
DiffCSP-gen,formula_MnF2_relaxed.cif,1.0011411,-0.8241561441502739,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnF2_relaxed.cif,-2.9253795,MnF2,4.0,1.4142135623730951
DiffCSP-gen,formula_MnIn2SnS4_relaxed.cif,0.9980805,-0.4531619808108875,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnIn2SnS4_relaxed.cif,-0.74076414,MnIn2SnS4,3.125,1.0532687216470449
DiffCSP-gen,formula_Na3TlSe2_relaxed.cif,0.9983574,-0.4119867733092989,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3TlSe2_relaxed.cif,-0.9584019,Na3TlSe2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Na3Zr2TiO8_relaxed.cif,0.9993398,-0.3061374364280807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Zr2TiO8_relaxed.cif,-2.9694235,Na3Zr2TiO8,2.9285714285714284,1.4374722712498647
DiffCSP-gen,formula_Na3LiFe4F12_relaxed.cif,1.0014672,-0.037674409703914,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3LiFe4F12_relaxed.cif,-2.7880197,Na3LiFe4F12,3.5,1.5
DiffCSP-gen,formula_Mn3W_relaxed.cif,-0.001547765,-1.1768170246456984e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3W_relaxed.cif,0.020858899,Mn3W,8.0,0.0
DiffCSP-gen,formula_NaLi3(CoO3)2_relaxed.cif,0.0014774166,-1.498486017648405,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi3(CoO3)2_relaxed.cif,-1.6863782,NaLi3(CoO3)2,3.0,1.35400640077266
DiffCSP-gen,formula_NaLaAuN_relaxed.cif,-0.0014871433,-1.628832770377627,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLaAuN_relaxed.cif,-0.86493707,NaLaAuN,4.0,1.8708286933869707
DiffCSP-gen,formula_NaMg2NiO4_relaxed.cif,-0.08224249,-1.8034761691816383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMg2NiO4_relaxed.cif,-1.9742808,NaMg2NiO4,4.75,0.4330127018922193
DiffCSP-gen,formula_NaHoTl2_relaxed.cif,-0.0004976392,-8.476130294147558e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaHoTl2_relaxed.cif,-0.22014037,NaHoTl2,8.0,0.0
DiffCSP-gen,formula_NaLiCoCuTeO7_relaxed.cif,0.00030643865,-1.043284614771822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiCoCuTeO7_relaxed.cif,-1.5154895,NaLiCoCuTeO7,3.25,1.2332207155790618
DiffCSP-gen,formula_NaVBi3TePdO11_relaxed.cif,0.99990237,-0.2774867784015629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaVBi3TePdO11_relaxed.cif,-1.7452761,NaVBi3TePdO11,2.1666666666666665,1.3017082793177757
DiffCSP-gen,formula_Na(PdSe2)2_relaxed.cif,0.9992044,-1.0748502746580277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na(PdSe2)2_relaxed.cif,-0.7620281,Na(PdSe2)2,4.285714285714286,1.4846149779161808
DiffCSP-gen,formula_N3O7_relaxed.cif,0.9999777,-2.173012601856085,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_N3O7_relaxed.cif,-0.8089628,N3O7,1.3,0.45825756949558394
DiffCSP-gen,formula_NaLiCoO3_relaxed.cif,0.104257874,-0.0266236952352742,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiCoO3_relaxed.cif,-1.7060446,NaLiCoO3,3.9166666666666665,1.8465433171800285
DiffCSP-gen,formula_Na3V2F9_relaxed.cif,1.0010126,-0.082798591199133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3V2F9_relaxed.cif,-3.1164181,Na3V2F9,2.857142857142857,1.9219462924391013
DiffCSP-gen,formula_Na2ZnSe2_relaxed.cif,0.99974346,-0.7239270696639296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2ZnSe2_relaxed.cif,-0.8835602,Na2ZnSe2,4.2,0.9797958971132712
DiffCSP-gen,formula_NaInAu_relaxed.cif,-0.001165919,-6.59097815324524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaInAu_relaxed.cif,-0.3220745,NaInAu,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_NaTl2CuNi2PS6_relaxed.cif,0.013556665,-0.058007721825632,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTl2CuNi2PS6_relaxed.cif,-0.68336034,NaTl2CuNi2PS6,2.5384615384615383,1.08240363688233
DiffCSP-gen,formula_NaCr4(CuO4)3_relaxed.cif,0.004790388,-4.137117777694648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCr4(CuO4)3_relaxed.cif,-1.6942742,NaCr4(CuO4)3,4.2,2.1354156504062622
DiffCSP-gen,formula_MnPd3_relaxed.cif,0.00041269884,-8.554919016944241e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnPd3_relaxed.cif,-0.23053938,MnPd3,12.0,0.0
DiffCSP-gen,formula_Nb_relaxed.cif,0.0013542883,-1.048490363500222e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb_relaxed.cif,-0.020637944,Nb,8.0,0.0
DiffCSP-gen,formula_NbNi2Pt13_relaxed.cif,-0.0016590394,-7.680411738393034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbNi2Pt13_relaxed.cif,-0.23619045,NbNi2Pt13,12.0,0.0
DiffCSP-gen,formula_Mn7FeO12_relaxed.cif,-0.0014414378,-0.0259419259725679,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn7FeO12_relaxed.cif,-1.930427,Mn7FeO12,3.6,1.019803902718557
DiffCSP-gen,formula_NaSrNdMnO6_relaxed.cif,0.0026963428,-0.4764046285341188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSrNdMnO6_relaxed.cif,-2.449296,NaSrNdMnO6,2.9,2.3430749027719964
DiffCSP-gen,formula_Na7NbO7_relaxed.cif,0.9992653,-0.1777501330801879,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7NbO7_relaxed.cif,-2.0946574,Na7NbO7,3.466666666666667,1.7838784213679535
DiffCSP-gen,formula_Na6Nb2CuSe11_relaxed.cif,0.9995719,-0.0247114470164947,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na6Nb2CuSe11_relaxed.cif,-1.0612531,Na6Nb2CuSe11,2.85,1.6815171720800235
DiffCSP-gen,formula_NaTe8Mo5_relaxed.cif,0.0014493689,-0.0517971858880784,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTe8Mo5_relaxed.cif,-0.5863602,NaTe8Mo5,4.857142857142857,2.3861847269271523
DiffCSP-gen,formula_Mo5Cl5O4_relaxed.cif,1.001092,-0.056163966110722,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo5Cl5O4_relaxed.cif,-1.5014287,Mo5Cl5O4,2.857142857142857,0.6388765649999398
DiffCSP-gen,formula_Nb2CuSi2_relaxed.cif,-0.0004039295,-2.1969021029759579e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2CuSi2_relaxed.cif,-0.51449037,Nb2CuSi2,5.2,0.7483314773547883
DiffCSP-gen,formula_Na6SbO7_relaxed.cif,1.0002201,-0.0505970198365679,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na6SbO7_relaxed.cif,-1.732294,Na6SbO7,3.357142857142857,2.12492496866336
DiffCSP-gen,formula_Mn9Fe2Cu_relaxed.cif,-0.0023802444,3.3837763478985375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn9Fe2Cu_relaxed.cif,0.047087833,Mn9Fe2Cu,12.0,0.0
DiffCSP-gen,formula_NaFeS_relaxed.cif,-0.005341448,-0.479434852329171,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaFeS_relaxed.cif,-0.79209375,NaFeS,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_NaCaYbBi_relaxed.cif,0.00095696,-1.6546990665325658,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCaYbBi_relaxed.cif,-0.52442974,NaCaYbBi,8.0,0.0
DiffCSP-gen,formula_Na7HoN3O_relaxed.cif,-0.0008859113,-0.135260225074656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7HoN3O_relaxed.cif,-0.54909235,Na7HoN3O,3.0833333333333335,0.9537935951882998
DiffCSP-gen,formula_Na2Ga2O5_relaxed.cif,0.99826825,-0.0406302946184788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Ga2O5_relaxed.cif,-1.8636159,Na2Ga2O5,2.888888888888889,1.286204100310025
DiffCSP-gen,formula_Na5LiFeO5_relaxed.cif,0.99889946,-0.1282747439106673,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5LiFeO5_relaxed.cif,-1.7328427,Na5LiFeO5,2.5,1.1902380714238083
DiffCSP-gen,formula_Na5Ni3O7_relaxed.cif,0.9988376,-0.2846453593130392,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5Ni3O7_relaxed.cif,-1.225832,Na5Ni3O7,2.933333333333333,1.236482466066094
DiffCSP-gen,formula_NaSb_relaxed.cif,-0.0026851483,-3.125855015051146,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSb_relaxed.cif,-0.30933353,NaSb,10.0,0.0
DiffCSP-gen,formula_MnNi7_relaxed.cif,-7.5548887e-06,1.0714575162367636e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnNi7_relaxed.cif,-0.056899473,MnNi7,12.0,0.0
DiffCSP-gen,formula_Na3YbZn2AgGeO8_relaxed.cif,0.9976175,-0.7711684123293433,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3YbZn2AgGeO8_relaxed.cif,-1.9310926,Na3YbZn2AgGeO8,2.4375,1.0588171466310885
DiffCSP-gen,formula_Na2Li2V4O11_relaxed.cif,0.998742,-0.6245039378767857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Li2V4O11_relaxed.cif,-2.4052072,Na2Li2V4O11,2.210526315789474,1.1040093138633174
DiffCSP-gen,formula_Na(Li2Cd)2_relaxed.cif,-0.002925396,-6.173924992871998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na(Li2Cd)2_relaxed.cif,-0.13719505,Na(Li2Cd)2,7.571428571428571,0.4948716593053935
DiffCSP-gen,formula_Na2NpFe2O7_relaxed.cif,0.9979321,-0.8775537907858937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2NpFe2O7_relaxed.cif,-2.348559,Na2NpFe2O7,2.5833333333333335,0.9537935951882998
DiffCSP-gen,formula_MnNCl_relaxed.cif,0.0030173212,-1.707785349695995e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnNCl_relaxed.cif,-0.86891663,MnNCl,3.3333333333333335,0.9428090415820634
DiffCSP-gen,formula_Na2ZnCu(AsO4)2_relaxed.cif,0.9959047,-0.4826395269062423,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2ZnCu(AsO4)2_relaxed.cif,-1.7646354,Na2ZnCu(AsO4)2,2.142857142857143,1.4069796859708723
DiffCSP-gen,formula_NaEuTlSn6AsSe4_relaxed.cif,-0.00058377907,-0.0354743960070939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaEuTlSn6AsSe4_relaxed.cif,-0.7417474,NaEuTlSn6AsSe4,3.5,1.2955969390869324
DiffCSP-gen,formula_NaTcBiO6_relaxed.cif,0.99927866,-1.4985644139224226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTcBiO6_relaxed.cif,-1.7150172,NaTcBiO6,2.3333333333333335,1.8257418583505538
DiffCSP-gen,formula_MnPbBr_relaxed.cif,0.02987826,-1.2197686468734814,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnPbBr_relaxed.cif,-0.22512224,MnPbBr,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_NaGe_relaxed.cif,0.65619826,-0.1512715965378101,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGe_relaxed.cif,-0.12977849,NaGe,3.0,0.0
DiffCSP-gen,formula_NbRh_relaxed.cif,-0.00051210076,-8.845738942292543e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbRh_relaxed.cif,-0.38063288,NbRh,12.0,0.0
DiffCSP-gen,formula_Na2B3O8_relaxed.cif,0.99910045,-0.984984322885347,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2B3O8_relaxed.cif,-1.976888,Na2B3O8,2.3076923076923075,1.2015768732164085
DiffCSP-gen,formula_MnCrMoN2_relaxed.cif,-0.00022073463,-0.218628854628157,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCrMoN2_relaxed.cif,-0.39330113,MnCrMoN2,3.8,1.1661903789690602
DiffCSP-gen,formula_Na2CoCu2SnPbO7_relaxed.cif,0.99842787,-0.3356964628996729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CoCu2SnPbO7_relaxed.cif,-1.4908055,Na2CoCu2SnPbO7,2.7142857142857144,1.2777531299998799
DiffCSP-gen,formula_NaLaTe_relaxed.cif,-8.761883e-06,-0.6118162838509199,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLaTe_relaxed.cif,-0.9276587,NaLaTe,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_Nb6AsC3_relaxed.cif,0.0008716509,-0.1685781026379408,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb6AsC3_relaxed.cif,-0.49709153,Nb6AsC3,5.4,2.6153393661244038
DiffCSP-gen,formula_NaBr3_relaxed.cif,-0.00084510073,-2.504777005261055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaBr3_relaxed.cif,-0.6417832,NaBr3,6.0,0.0
DiffCSP-gen,formula_Nb2AlSe2O9_relaxed.cif,0.9997637,-1.1899046630775718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2AlSe2O9_relaxed.cif,-2.3175762,Nb2AlSe2O9,2.2857142857142856,0.9583148474999098
DiffCSP-gen,formula_Nd2CuO3_relaxed.cif,0.9957305,-2.6412505858429123,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2CuO3_relaxed.cif,-2.7541978,Nd2CuO3,5.0,2.160246899469287
DiffCSP-gen,formula_Mn3Co3S8_relaxed.cif,0.0018971525,-1.3838842597539154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Co3S8_relaxed.cif,-0.83726525,Mn3Co3S8,4.5,0.9819805060619657
DiffCSP-gen,formula_NaAl5(CuCl6)2_relaxed.cif,1.0001131,-0.2470053456206741,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAl5(CuCl6)2_relaxed.cif,-1.7038122,NaAl5(CuCl6)2,2.15,1.3143439428094914
DiffCSP-gen,formula_NbFeNiGe7_relaxed.cif,0.00010284409,-0.9323146007195612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbFeNiGe7_relaxed.cif,-0.13560258,NbFeNiGe7,4.8,2.3151673805580453
DiffCSP-gen,formula_Na4H5O7_relaxed.cif,0.99964476,-0.4269961888415256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4H5O7_relaxed.cif,-1.4727005,Na4H5O7,2.5,2.669269563007828
DiffCSP-gen,formula_Na5TlS_relaxed.cif,-0.00080287457,-0.8991888014685364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5TlS_relaxed.cif,-0.5821623,Na5TlS,5.714285714285714,4.462999814803803
DiffCSP-gen,formula_NaSn3S5_relaxed.cif,0.9996306,-0.8098100070672237,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSn3S5_relaxed.cif,-0.9007144,NaSn3S5,3.111111111111111,1.1967032904743342
DiffCSP-gen,formula_Na2Ce(FeO3)2_relaxed.cif,0.9980043,-0.9144165795718676,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Ce(FeO3)2_relaxed.cif,-2.2153046,Na2Ce(FeO3)2,2.909090909090909,1.6211413181933645
DiffCSP-gen,formula_Na2PrSn_relaxed.cif,0.001013115,-0.9478628665006804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2PrSn_relaxed.cif,-0.17946498,Na2PrSn,12.0,0.0
DiffCSP-gen,formula_Nb11Se_relaxed.cif,0.0014195926,-0.3759227564193821,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb11Se_relaxed.cif,-0.16069734,Nb11Se,8.0,1.0801234497346435
DiffCSP-gen,formula_NbSn2O9_relaxed.cif,0.99861777,-2.29473967397729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbSn2O9_relaxed.cif,-1.8024597,NbSn2O9,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_MnBi_relaxed.cif,-0.00094000995,-8.648621250694236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnBi_relaxed.cif,0.13928548,MnBi,7.0,1.0
DiffCSP-gen,formula_Na7Sn_relaxed.cif,-0.0012121871,-1.18974830628696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7Sn_relaxed.cif,-0.023360848,Na7Sn,10.0,1.9364916731037085
DiffCSP-gen,formula_NaPbS2_relaxed.cif,0.99789643,-6.998560939538844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPbS2_relaxed.cif,-1.018555,NaPbS2,6.0,0.0
DiffCSP-gen,formula_NaLiS3O11_relaxed.cif,0.9989722,-0.2136574187770551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiS3O11_relaxed.cif,-1.9488716,NaLiS3O11,1.875,1.2183492931011204
DiffCSP-gen,formula_Nb2I13_relaxed.cif,1.000338,-0.0595665881075476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2I13_relaxed.cif,-0.5551188,Nb2I13,1.6,1.3564659966250534
DiffCSP-gen,formula_NaTi3Cl5O3_relaxed.cif,0.99870193,-0.4016383498227119,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTi3Cl5O3_relaxed.cif,-2.5458243,NaTi3Cl5O3,1.6666666666666667,0.6236095644623235
DiffCSP-gen,formula_NaSc5O9_relaxed.cif,1.0003835,-2.5162214686146824,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSc5O9_relaxed.cif,-3.447606,NaSc5O9,3.6,1.5405626677721789
DiffCSP-gen,formula_MnFe_relaxed.cif,-0.002095677,-1.1955218472964973e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnFe_relaxed.cif,-0.04382816,MnFe,8.0,0.0
DiffCSP-gen,formula_NaInSe_relaxed.cif,1.0006357,-0.84575166767251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaInSe_relaxed.cif,-0.8018887,NaInSe,4.0,1.4142135623730951
DiffCSP-gen,formula_Na4N_relaxed.cif,-0.0041668527,-1.082756204810768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4N_relaxed.cif,0.13741931,Na4N,2.4,1.8547236990991407
DiffCSP-gen,formula_NaLi5FeNi2O7_relaxed.cif,0.9984151,-0.6092393411774685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi5FeNi2O7_relaxed.cif,-1.6360811,NaLi5FeNi2O7,3.8125,1.4238482187368147
DiffCSP-gen,formula_NaCuB3O7_relaxed.cif,0.9997057,-0.1716201153955645,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCuB3O7_relaxed.cif,-2.2446256,NaCuB3O7,2.1666666666666665,1.1426091000668408
DiffCSP-gen,formula_MnV5Sn3Ge_relaxed.cif,0.000213895,-0.0352801679458041,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnV5Sn3Ge_relaxed.cif,-0.0331081,MnV5Sn3Ge,5.6,2.65329983228432
DiffCSP-gen,formula_Mn7Co_relaxed.cif,-0.0023395196,-8.52118334103888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn7Co_relaxed.cif,0.07599817,Mn7Co,12.0,0.0
DiffCSP-gen,formula_NbAl3Cl14_relaxed.cif,0.9998982,-0.2856321148721508,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbAl3Cl14_relaxed.cif,-1.8977213,NbAl3Cl14,1.7222222222222223,1.145307118227128
DiffCSP-gen,formula_NbCu_relaxed.cif,-6.0942024e-05,-6.236591458454217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbCu_relaxed.cif,0.00927791,NbCu,12.0,0.0
DiffCSP-gen,formula_Na2VCuO6_relaxed.cif,0.001051113,-2.316975767634857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2VCuO6_relaxed.cif,-1.6060314,Na2VCuO6,3.6,1.9595917942265426
DiffCSP-gen,formula_NaCuP_relaxed.cif,1.0026861,-1.1647733812543676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCuP_relaxed.cif,-0.26309276,NaCuP,6.0,4.242640687119285
DiffCSP-gen,formula_NaGe4_relaxed.cif,-0.0010572746,-1.3135467697237777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGe4_relaxed.cif,0.02415216,NaGe4,6.4,2.8000000000000003
DiffCSP-gen,formula_NbCoAs_relaxed.cif,0.00029039383,-1.1518918968871517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbCoAs_relaxed.cif,-0.5454895,NbCoAs,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_NbVCo4Ni3Ge8_relaxed.cif,-0.00056244433,-0.6846628208900705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbVCo4Ni3Ge8_relaxed.cif,-0.27791536,NbVCo4Ni3Ge8,4.411764705882353,1.2394886768062046
DiffCSP-gen,formula_Na2VF6_relaxed.cif,1.0027,-0.1284598150722699,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2VF6_relaxed.cif,-3.1133928,Na2VF6,2.6666666666666665,2.357022603955158
DiffCSP-gen,formula_NaAl2Pt_relaxed.cif,-0.00104798,-0.1150344199580089,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAl2Pt_relaxed.cif,-0.65179193,NaAl2Pt,5.0,1.7320508075688772
DiffCSP-gen,formula_Na2HfZrTiMnAgS8_relaxed.cif,0.9986441,-0.115425295731082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2HfZrTiMnAgS8_relaxed.cif,-1.4704267,Na2HfZrTiMnAgS8,3.7333333333333334,1.2364824660660938
DiffCSP-gen,formula_MnTe_relaxed.cif,-0.0014881343,-1.2512861775014497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnTe_relaxed.cif,-0.34433532,MnTe,6.0,2.0
DiffCSP-gen,formula_MnVSi2(NiW)2_relaxed.cif,-0.0003329143,-1.538751822649272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnVSi2(NiW)2_relaxed.cif,-0.37087882,MnVSi2(NiW)2,5.75,1.3919410907075054
DiffCSP-gen,formula_NaSiH5SO8_relaxed.cif,0.9992881,-1.0614522646907698,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSiH5SO8_relaxed.cif,-1.9044085,NaSiH5SO8,1.75,1.0307764064044151
DiffCSP-gen,formula_Nd2Sn2B2Pd_relaxed.cif,0.0012891218,-0.9553904249629622,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Sn2B2Pd_relaxed.cif,-0.7028574,Nd2Sn2B2Pd,2.0,0.7559289460184544
DiffCSP-gen,formula_Na2WO5_relaxed.cif,0.9995291,-0.1601764158026382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2WO5_relaxed.cif,-2.0264208,Na2WO5,2.375,1.79843682124227
DiffCSP-gen,formula_Na5LiFe2O7_relaxed.cif,0.99843216,-0.2163086789946705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5LiFe2O7_relaxed.cif,-1.7087662,Na5LiFe2O7,2.4,1.4514360704718163
DiffCSP-gen,formula_MnFe3_relaxed.cif,-0.001940228,-1.0353650185066189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnFe3_relaxed.cif,-0.037432954,MnFe3,8.0,0.0
DiffCSP-gen,formula_Nb2FeTe8S_relaxed.cif,4.9822032e-05,-2.7412788969433044,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2FeTe8S_relaxed.cif,-0.43992457,Nb2FeTe8S,3.1666666666666665,1.3437096247164249
DiffCSP-gen,formula_Na4RuO4_relaxed.cif,-0.00057161227,-0.0637652794426296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4RuO4_relaxed.cif,-1.6253532,Na4RuO4,3.111111111111111,1.4487116456005888
DiffCSP-gen,formula_Nb6Ga7Ru_relaxed.cif,0.00069903955,-5.449888180154193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb6Ga7Ru_relaxed.cif,-0.4039861,Nb6Ga7Ru,10.642857142857142,1.1715156762040517
DiffCSP-gen,formula_NaMnFe3CuO5F_relaxed.cif,0.00023861974,-0.96537322569894,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMnFe3CuO5F_relaxed.cif,-1.6279237,NaMnFe3CuO5F,2.25,1.7380544678845176
DiffCSP-gen,formula_Na3La3I8_relaxed.cif,0.24473739,-0.0081119378219401,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3La3I8_relaxed.cif,-1.5085969,Na3La3I8,5.142857142857143,0.8329931278350429
DiffCSP-gen,formula_Na2ZnNiAs2_relaxed.cif,0.0001546517,-0.1335734114901841,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2ZnNiAs2_relaxed.cif,-0.3917402,Na2ZnNiAs2,6.0,4.242640687119285
DiffCSP-gen,formula_Na2YbTmO4_relaxed.cif,0.69807327,-0.0588444582847135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2YbTmO4_relaxed.cif,-2.8536305,Na2YbTmO4,5.0,0.7071067811865476
DiffCSP-gen,formula_Mn4OF6_relaxed.cif,1.0005443,-0.6064976608603936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn4OF6_relaxed.cif,-2.682918,Mn4OF6,3.090909090909091,0.668042657122685
DiffCSP-gen,formula_MoW3(SeS)4_relaxed.cif,0.30962405,-0.0640458343935924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoW3(SeS)4_relaxed.cif,-0.95973957,MoW3(SeS)4,4.0,1.4142135623730951
DiffCSP-gen,formula_Mo2W(Se2S)3_relaxed.cif,0.008592293,-2.775422127744873,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo2W(Se2S)3_relaxed.cif,-0.81916964,Mo2W(Se2S)3,3.1666666666666665,1.343709624716425
DiffCSP-gen,formula_NaH10N3_relaxed.cif,1.0000702,-0.3435026287271829,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaH10N3_relaxed.cif,-1.3926369,NaH10N3,1.5,0.9819805060619657
DiffCSP-gen,formula_NaCaEuBi(BO3)4_relaxed.cif,0.9260628,-0.1018350280450197,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCaEuBi(BO3)4_relaxed.cif,-2.566969,NaCaEuBi(BO3)4,2.2,1.6911534525287761
DiffCSP-gen,formula_NaAs4F15_relaxed.cif,1.0023705,-0.9545978926132852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAs4F15_relaxed.cif,-2.5778928,NaAs4F15,1.8,1.5684387141358123
DiffCSP-gen,formula_MnRe2B3Os_relaxed.cif,-0.001790896,-2.42577824652465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnRe2B3Os_relaxed.cif,-0.24004005,MnRe2B3Os,3.4285714285714284,1.3997084244475304
DiffCSP-gen,formula_Na2LuCu(AsO3)4_relaxed.cif,0.99935734,-0.5821070065282505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2LuCu(AsO3)4_relaxed.cif,-2.0572996,Na2LuCu(AsO3)4,2.25,1.479019945774904
DiffCSP-gen,formula_Nb2PbS3_relaxed.cif,0.0009776764,-1.061883967539931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2PbS3_relaxed.cif,-1.1969529,Nb2PbS3,4.833333333333333,2.967415635794142
DiffCSP-gen,formula_NbSn2Pd5_relaxed.cif,0.00048884004,-5.5819417740394407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbSn2Pd5_relaxed.cif,-0.53475356,NbSn2Pd5,12.0,0.0
DiffCSP-gen,formula_Mo2WSe5_relaxed.cif,1.0016012,-0.1786303830704631,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo2WSe5_relaxed.cif,-0.7682272,Mo2WSe5,4.5,1.5
DiffCSP-gen,formula_Mn4O7F_relaxed.cif,-0.0019398853,-0.1725740425830793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn4O7F_relaxed.cif,-1.8924831,Mn4O7F,3.9166666666666665,1.3202482931462385
DiffCSP-gen,formula_NaV6Ag2O11_relaxed.cif,0.99882305,-0.2013860864858702,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaV6Ag2O11_relaxed.cif,-2.040357,NaV6Ag2O11,2.8,1.3638181696985856
DiffCSP-gen,formula_Na5V2O9_relaxed.cif,0.9987638,-1.8965731532310803,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5V2O9_relaxed.cif,-2.1519687,Na5V2O9,2.1875,1.3792547806696194
DiffCSP-gen,formula_NaErHg2(BO3)4_relaxed.cif,0.9989146,-4.442894002481864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaErHg2(BO3)4_relaxed.cif,-2.209065,NaErHg2(BO3)4,2.1,1.6093476939431082
DiffCSP-gen,formula_NbAg2Ge7Au2_relaxed.cif,0.00047954544,-0.725272629288497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbAg2Ge7Au2_relaxed.cif,0.037699908,NbAg2Ge7Au2,7.5,2.140872096444188
DiffCSP-gen,formula_N2F7_relaxed.cif,0.99944293,-1.365268644657385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_N2F7_relaxed.cif,-0.69673026,N2F7,1.4444444444444444,0.8314794192830981
DiffCSP-gen,formula_Mn6Fe7_relaxed.cif,-0.002385687,1.3222499244682526e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn6Fe7_relaxed.cif,-0.043638617,Mn6Fe7,8.0,0.0
DiffCSP-gen,formula_Na2Bi3O8_relaxed.cif,0.068094656,-4.193953343592025,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Bi3O8_relaxed.cif,-1.4869673,Na2Bi3O8,3.6923076923076925,1.5384615384615385
DiffCSP-gen,formula_Mn5Co2O9_relaxed.cif,0.0018546134,-0.7452878807814679,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn5Co2O9_relaxed.cif,-1.7846099,Mn5Co2O9,3.3125,0.7680128579652817
DiffCSP-gen,formula_Mn3InN_relaxed.cif,-0.0015656054,-1.599345007071267e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3InN_relaxed.cif,-0.21924989,Mn3InN,4.8,3.919183588453085
DiffCSP-gen,formula_Nd2Ni3Sb4_relaxed.cif,-0.0005533397,-0.6113873219186833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Ni3Sb4_relaxed.cif,-0.78233683,Nd2Ni3Sb4,6.0,4.496912521077347
DiffCSP-gen,formula_Na3Si4O13_relaxed.cif,0.8443233,-0.2867255362600955,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Si4O13_relaxed.cif,-2.2230973,Na3Si4O13,2.3,1.452583904633395
DiffCSP-gen,formula_Na4O3_relaxed.cif,0.99529135,-1.825173994004452e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4O3_relaxed.cif,-1.295587,Na4O3,5.142857142857143,0.8329931278350429
DiffCSP-gen,formula_Nb7Ge5_relaxed.cif,7.44015e-05,-0.0426511014546833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb7Ge5_relaxed.cif,-0.3970816,Nb7Ge5,5.666666666666667,1.8408935028645435
DiffCSP-gen,formula_Na2Li3YSi2O9F_relaxed.cif,0.99888957,-0.0974940349830783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Li3YSi2O9F_relaxed.cif,-2.6881435,Na2Li3YSi2O9F,2.3333333333333335,1.4529663145135578
DiffCSP-gen,formula_Na5Mn(BO4)2_relaxed.cif,0.99902546,-0.5458559369403958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5Mn(BO4)2_relaxed.cif,-2.1683426,Na5Mn(BO4)2,2.5625,1.6571341979453564
DiffCSP-gen,formula_Nd2ScFeO6_relaxed.cif,1.0007257,-2.288806062958121e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2ScFeO6_relaxed.cif,-3.3833122,Nd2ScFeO6,3.2,1.5999999999999999
DiffCSP-gen,formula_NaMg2Te2I_relaxed.cif,0.99743474,-0.1222405446244758,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMg2Te2I_relaxed.cif,-0.9988245,NaMg2Te2I,4.0,1.4142135623730951
DiffCSP-gen,formula_Na4B(CO4)3_relaxed.cif,1.0009618,-0.5850287298267672,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4B(CO4)3_relaxed.cif,-1.8605365,Na4B(CO4)3,2.15,1.49248115565993
DiffCSP-gen,formula_Na2BH6C_relaxed.cif,1.000518,-0.3537816123585746,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2BH6C_relaxed.cif,-0.33781385,Na2BH6C,2.5,2.202271554554524
DiffCSP-gen,formula_Mo2P2O9_relaxed.cif,0.999151,-1.835707097478158,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo2P2O9_relaxed.cif,-2.3151832,Mo2P2O9,1.7692307692307692,1.4225570776082255
DiffCSP-gen,formula_Mn3Cl8_relaxed.cif,0.9999933,-0.0255179077602161,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Cl8_relaxed.cif,-1.4946243,Mn3Cl8,2.727272727272727,1.8136306675690912
DiffCSP-gen,formula_Nd3Al2Si11_relaxed.cif,0.00012600794,-0.0488624000345859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3Al2Si11_relaxed.cif,-0.27141625,Nd3Al2Si11,5.25,3.0516389039334255
DiffCSP-gen,formula_NbB2_relaxed.cif,8.190423e-05,-7.238507857163728e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbB2_relaxed.cif,-0.6993172,NbB2,6.0,4.242640687119285
DiffCSP-gen,formula_NaYb3_relaxed.cif,-0.002318155,-5.43703555460894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaYb3_relaxed.cif,0.09327093,NaYb3,12.0,0.0
DiffCSP-gen,formula_NbGa3_relaxed.cif,-8.430332e-05,-0.0727666870025389,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbGa3_relaxed.cif,-0.29209614,NbGa3,6.916666666666667,1.3819269959814167
DiffCSP-gen,formula_MnNiH2_relaxed.cif,-0.0010785833,-2.008311311275672e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnNiH2_relaxed.cif,-0.116522774,MnNiH2,6.0,0.0
DiffCSP-gen,formula_Nd3Mg3Ti2O12_relaxed.cif,0.9982134,-4.05304347953151,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3Mg3Ti2O12_relaxed.cif,-3.473658,Nd3Mg3Ti2O12,3.5,1.7748239349298849
DiffCSP-gen,formula_NaPtF6_relaxed.cif,1.0011607,-0.1564937802055892,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPtF6_relaxed.cif,-2.0896013,NaPtF6,2.25,2.165063509461097
DiffCSP-gen,formula_NaWS3_relaxed.cif,0.9989401,-8.641272547723198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaWS3_relaxed.cif,-1.1599944,NaWS3,2.8,1.469693845669907
DiffCSP-gen,formula_MnAgF6_relaxed.cif,0.0020296872,-0.3079736719008665,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAgF6_relaxed.cif,-2.071902,MnAgF6,2.0,1.8027756377319946
DiffCSP-gen,formula_MnTe2_relaxed.cif,0.001342684,-7.764282667719922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnTe2_relaxed.cif,-0.43583137,MnTe2,4.0,1.4142135623730951
DiffCSP-gen,formula_MnPPd_relaxed.cif,-0.0010078512,-0.6661363762472484,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnPPd_relaxed.cif,-0.52289426,MnPPd,5.0,1.699673171197595
DiffCSP-gen,formula_Na3Cu3GeS7_relaxed.cif,1.0011833,-0.7749295827636767,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Cu3GeS7_relaxed.cif,-0.861176,Na3Cu3GeS7,3.0,1.2535663410560174
DiffCSP-gen,formula_NaVF4_relaxed.cif,1.0011606,-0.7046872957725959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaVF4_relaxed.cif,-3.133142,NaVF4,2.111111111111111,1.6292086998461313
DiffCSP-gen,formula_Na2GdMnNbBi3ClO11_relaxed.cif,0.99990976,-1.256167102903421,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2GdMnNbBi3ClO11_relaxed.cif,-2.251421,Na2GdMnNbBi3ClO11,2.55,1.3219304066402284
DiffCSP-gen,formula_Mn9Si3Ni_relaxed.cif,-0.0014046878,-0.0724793159593424,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn9Si3Ni_relaxed.cif,-0.22980782,Mn9Si3Ni,10.307692307692308,1.5384615384615385
DiffCSP-gen,formula_NaTl2InCl6_relaxed.cif,1.0009238,-0.1567213468446422,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTl2InCl6_relaxed.cif,-1.6042422,NaTl2InCl6,3.0,2.449489742783178
DiffCSP-gen,formula_NaEu_relaxed.cif,-0.0022843592,-5.2009966486092326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaEu_relaxed.cif,0.101612955,NaEu,12.0,0.0
DiffCSP-gen,formula_Nd3GaGe5_relaxed.cif,0.00021496043,-0.0240365013946353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3GaGe5_relaxed.cif,-0.6526056,Nd3GaGe5,5.388888888888889,2.9653346989072262
DiffCSP-gen,formula_Na2LuMgO4_relaxed.cif,1.0002574,-0.2180822331084186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2LuMgO4_relaxed.cif,-2.6396873,Na2LuMgO4,5.0,0.7071067811865476
DiffCSP-gen,formula_NaSr2In_relaxed.cif,-0.0023833513,-9.744232963709221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSr2In_relaxed.cif,-0.20960349,NaSr2In,8.0,0.0
DiffCSP-gen,formula_Na3VFe3O5_relaxed.cif,0.99883294,-0.88240601284784,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3VFe3O5_relaxed.cif,-1.6210831,Na3VFe3O5,3.5,1.3844373104863459
DiffCSP-gen,formula_Nb2VCS3_relaxed.cif,0.0010145009,-0.0575644890553972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2VCS3_relaxed.cif,-1.1463177,Nb2VCS3,3.857142857142857,1.355261854357877
DiffCSP-gen,formula_MnNi2O5_relaxed.cif,-0.0001674369,-2.125919773751321e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnNi2O5_relaxed.cif,-1.0970007,MnNi2O5,4.375,1.1110243021644486
DiffCSP-gen,formula_Nb2CrB(SeBr)4_relaxed.cif,0.9970139,-3.6500481311558937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2CrB(SeBr)4_relaxed.cif,-1.0099664,Nb2CrB(SeBr)4,2.25,1.4215601757693317
DiffCSP-gen,formula_NbNiSb_relaxed.cif,-0.0002900213,-1.756287150935209,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbNiSb_relaxed.cif,-0.26480404,NbNiSb,5.333333333333333,2.0548046676563256
DiffCSP-gen,formula_NaLaGdEr3S7_relaxed.cif,-0.00085062534,-3.902565660374204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLaGdEr3S7_relaxed.cif,-2.3184354,NaLaGdEr3S7,5.538461538461538,0.7457969011409737
DiffCSP-gen,formula_NaSnRhAu_relaxed.cif,-0.0006990433,-0.9248053000144656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSnRhAu_relaxed.cif,-0.29050177,NaSnRhAu,8.0,0.0
DiffCSP-gen,formula_Nd2Co3Sn4_relaxed.cif,0.0006792024,-4.6665490033284105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Co3Sn4_relaxed.cif,-0.4327982,Nd2Co3Sn4,6.0,4.496912521077347
DiffCSP-gen,formula_NaF2_relaxed.cif,1.0004418,-2.765204073658005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaF2_relaxed.cif,-2.1816716,NaF2,3.3333333333333335,3.2998316455372216
DiffCSP-gen,formula_Na5Zr(InPb)6_relaxed.cif,-0.0008291751,-0.0152143238610081,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5Zr(InPb)6_relaxed.cif,-0.14738713,Na5Zr(InPb)6,7.722222222222222,2.5343321617682317
DiffCSP-gen,formula_Na3UO4_relaxed.cif,0.99979997,-1.0230912952058125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3UO4_relaxed.cif,-2.7564857,Na3UO4,3.75,1.984313483298443
DiffCSP-gen,formula_Mn2ZnAs(HO3)3_relaxed.cif,0.9988514,-0.2874827475453458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2ZnAs(HO3)3_relaxed.cif,-1.596292,Mn2ZnAs(HO3)3,2.4375,1.5799030824705673
DiffCSP-gen,formula_Mn3Co3B2_relaxed.cif,-0.0012920424,-2.0952463358360505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Co3B2_relaxed.cif,-0.29120338,Mn3Co3B2,6.0,1.9364916731037085
DiffCSP-gen,formula_Mn2Tl3GaCuSe9_relaxed.cif,0.42016473,-0.8137929752872803,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2Tl3GaCuSe9_relaxed.cif,-0.4693892,Mn2Tl3GaCuSe9,3.125,1.165922381636102
DiffCSP-gen,formula_Na2FeSiO4_relaxed.cif,0.99982536,-0.1601517338886157,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2FeSiO4_relaxed.cif,-2.44217,Na2FeSiO4,2.5,1.5
DiffCSP-gen,formula_Na3H5N2_relaxed.cif,1.0008461,-0.8569646017314907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3H5N2_relaxed.cif,-0.8862616,Na3H5N2,2.0,1.4832396974191326
DiffCSP-gen,formula_Mn5O3F7_relaxed.cif,1.0001659,-0.2750995988858516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn5O3F7_relaxed.cif,-2.5376575,Mn5O3F7,3.0,1.0327955589886444
DiffCSP-gen,formula_Mo2WS9_relaxed.cif,0.0022420473,-4.673541521592269,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo2WS9_relaxed.cif,-0.9575883,Mo2WS9,3.0833333333333335,1.8911342863183696
DiffCSP-gen,formula_NaH10I4N2O_relaxed.cif,1.0010974,-0.4299911285406343,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaH10I4N2O_relaxed.cif,-0.59770405,NaH10I4N2O,1.5555555555555556,0.7617394000445605
DiffCSP-gen,formula_Na3B2HO6_relaxed.cif,0.9995562,-0.4130256100445524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3B2HO6_relaxed.cif,-2.2059846,Na3B2HO6,2.5,1.4433756729740645
DiffCSP-gen,formula_Nb5AlGe10C_relaxed.cif,-0.00038374215,-0.0655517442311751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb5AlGe10C_relaxed.cif,-0.3043984,Nb5AlGe10C,4.764705882352941,2.9009007072795185
DiffCSP-gen,formula_NaYbMgCuTe2_relaxed.cif,0.0008151531,-0.1146526790434346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaYbMgCuTe2_relaxed.cif,-0.95512307,NaYbMgCuTe2,4.833333333333333,1.5723301886761007
DiffCSP-gen,formula_NaFe4WO10_relaxed.cif,0.999215,-0.2118862066999093,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaFe4WO10_relaxed.cif,-1.7984779,NaFe4WO10,3.5,1.3693063937629153
DiffCSP-gen,formula_Nb4Al3B_relaxed.cif,0.0009901077,-2.7096292682286034,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb4Al3B_relaxed.cif,-0.37546784,Nb4Al3B,6.5,2.3717082451262845
DiffCSP-gen,formula_Mn3FeCo2MoO13_relaxed.cif,0.9996387,-0.0603684871578512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3FeCo2MoO13_relaxed.cif,-1.5984135,Mn3FeCo2MoO13,3.35,1.107925990308017
DiffCSP-gen,formula_NaCoCu2Ag3F11_relaxed.cif,0.9085134,-0.0268620638584208,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCoCu2Ag3F11_relaxed.cif,-1.830389,NaCoCu2Ag3F11,2.4444444444444446,1.7069212773041351
DiffCSP-gen,formula_Nb5FeNiSe8_relaxed.cif,0.000810802,-1.5640319219864507,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb5FeNiSe8_relaxed.cif,-0.6305082,Nb5FeNiSe8,4.533333333333333,2.6297443897754693
DiffCSP-gen,formula_NaLi2Mn3CuO8_relaxed.cif,-0.0010167472,-2.197329619040931e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi2Mn3CuO8_relaxed.cif,-1.8656561,NaLi2Mn3CuO8,3.8666666666666667,1.1469767022723503
DiffCSP-gen,formula_Mn2SiNi_relaxed.cif,-0.00045578554,-0.1165013584224979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2SiNi_relaxed.cif,-0.38900226,Mn2SiNi,5.0,4.123105625617661
DiffCSP-gen,formula_NaMg2ZrWN5_relaxed.cif,0.0010987371,-1.3475478990876708,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMg2ZrWN5_relaxed.cif,-1.028785,NaMg2ZrWN5,3.8,1.7776388834631178
DiffCSP-gen,formula_Na3NiO5_relaxed.cif,-0.002101086,-0.4982272688364835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3NiO5_relaxed.cif,-1.2829096,Na3NiO5,2.888888888888889,1.7284832429004495
DiffCSP-gen,formula_Na3Ca2V2BiO10_relaxed.cif,0.99869156,-0.869114464801715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Ca2V2BiO10_relaxed.cif,-2.492318,Na3Ca2V2BiO10,2.2777777777777777,1.3252067157640626
DiffCSP-gen,formula_Na6Fe3O8F_relaxed.cif,0.9997364,-0.1274320922348249,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na6Fe3O8F_relaxed.cif,-1.8670901,Na6Fe3O8F,3.3333333333333335,1.5986105077709065
DiffCSP-gen,formula_NaMg2ZnAg_relaxed.cif,-0.000974983,-0.5024658995461582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMg2ZnAg_relaxed.cif,-0.13049279,NaMg2ZnAg,6.5,2.5787593916455256
DiffCSP-gen,formula_Mo5(NCl3)2_relaxed.cif,0.0010085925,-0.0905862989560354,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo5(NCl3)2_relaxed.cif,-1.0529095,Mo5(NCl3)2,2.230769230769231,0.8904489925223251
DiffCSP-gen,formula_NbCrSe4_relaxed.cif,-0.00060842186,-0.6394051712159451,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbCrSe4_relaxed.cif,-0.996802,NbCrSe4,4.0,1.4142135623730951
DiffCSP-gen,formula_MoH8O7_relaxed.cif,0.9992554,-1.9245495797590504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoH8O7_relaxed.cif,-1.5460823,MoH8O7,1.5625,0.9333240326917549
DiffCSP-gen,formula_NaLi2In_relaxed.cif,-0.003129717,-1.047856735885728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi2In_relaxed.cif,-0.23438695,NaLi2In,8.0,0.0
DiffCSP-gen,formula_Na4CdAs3_relaxed.cif,0.9988792,-0.7837763883727767,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4CdAs3_relaxed.cif,-0.40350842,Na4CdAs3,3.0,1.5811388300841898
DiffCSP-gen,formula_Na3HgCl6_relaxed.cif,1.0008848,-0.0405104463831135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3HgCl6_relaxed.cif,-1.6731923,Na3HgCl6,4.1,1.7578395831246945
DiffCSP-gen,formula_MnAg4P2O9_relaxed.cif,0.9992304,-0.2069135992627973,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAg4P2O9_relaxed.cif,-1.6873541,MnAg4P2O9,1.8125,1.0734727523323542
DiffCSP-gen,formula_MoIr2Os_relaxed.cif,-0.0013394468,-0.0486630983552411,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoIr2Os_relaxed.cif,-0.2867539,MoIr2Os,12.0,0.0
DiffCSP-gen,formula_Na3Li3(Fe2N3)2_relaxed.cif,-0.0030008778,-0.046466662447937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Li3(Fe2N3)2_relaxed.cif,-0.3461048,Na3Li3(Fe2N3)2,2.4375,0.7880950133074057
DiffCSP-gen,formula_Na2CdPb_relaxed.cif,-0.0029888079,-1.156560395138618,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CdPb_relaxed.cif,-0.1338764,Na2CdPb,8.0,0.0
DiffCSP-gen,formula_MnCu2SiSe4_relaxed.cif,0.994668,-0.0205807860993047,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCu2SiSe4_relaxed.cif,-0.382811,MnCu2SiSe4,4.0,0.0
DiffCSP-gen,formula_Na2YTmGa2(WO6)2_relaxed.cif,0.99978757,-0.1322771824285598,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2YTmGa2(WO6)2_relaxed.cif,-2.693624,Na2YTmGa2(WO6)2,3.35,1.9045996954740914
DiffCSP-gen,formula_Mo_relaxed.cif,-0.0007827729,-2.401404068856309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo_relaxed.cif,-0.011393964,Mo,8.0,0.0
DiffCSP-gen,formula_NbNi3_relaxed.cif,1.9185245e-06,-2.6733469658949285,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbNi3_relaxed.cif,-0.26675218,NbNi3,12.0,0.0
DiffCSP-gen,formula_Na2CuAgF4_relaxed.cif,1.0005939,-0.6059128078850536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CuAgF4_relaxed.cif,-2.1869092,Na2CuAgF4,3.0,1.5811388300841898
DiffCSP-gen,formula_MnCl3_relaxed.cif,0.99920654,-0.1932924607174328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCl3_relaxed.cif,-1.4505403,MnCl3,2.0,1.224744871391589
DiffCSP-gen,formula_Na2Cu11Pd3_relaxed.cif,-0.0008939691,-7.931078097750336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Cu11Pd3_relaxed.cif,-0.067809336,Na2Cu11Pd3,8.125,2.315032397181517
DiffCSP-gen,formula_Mn4NbAl5SiNi7_relaxed.cif,0.0001543872,,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn4NbAl5SiNi7_relaxed.cif,-0.41098216,Mn4NbAl5SiNi7,7.388888888888889,2.0853693754581624
DiffCSP-gen,formula_MnGePt_relaxed.cif,-0.0003360957,-0.7605240738123783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnGePt_relaxed.cif,-0.38587266,MnGePt,7.333333333333333,2.3570226039551585
DiffCSP-gen,formula_Nb2Si(Rh2S)5_relaxed.cif,-0.0014134422,-1.7467845508135809,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2Si(Rh2S)5_relaxed.cif,-0.6454071,Nb2Si(Rh2S)5,3.388888888888889,1.4196591487978485
DiffCSP-gen,formula_Na2VTeO6_relaxed.cif,0.9969562,-0.8491518257034709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2VTeO6_relaxed.cif,-1.9873036,Na2VTeO6,3.0,1.5491933384829668
DiffCSP-gen,formula_MnGe2IrRh2_relaxed.cif,-0.00057996064,-0.4975489656810349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnGe2IrRh2_relaxed.cif,-0.3522581,MnGe2IrRh2,5.666666666666667,1.7950549357115013
DiffCSP-gen,formula_NaTbSe2_relaxed.cif,1.0008626,-6.938684975370035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTbSe2_relaxed.cif,-1.8386496,NaTbSe2,6.0,0.0
DiffCSP-gen,formula_NaV2Ni3Se8_relaxed.cif,-0.000102009624,-1.3544005878367464,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaV2Ni3Se8_relaxed.cif,-0.57614136,NaV2Ni3Se8,3.857142857142857,0.989743318610787
DiffCSP-gen,formula_Na2CeOF3_relaxed.cif,1.0004926,-0.7833150189285438,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CeOF3_relaxed.cif,-3.3239172,Na2CeOF3,3.142857142857143,0.8329931278350429
DiffCSP-gen,formula_Na2TiNiO4_relaxed.cif,0.9995066,-2.043390461352728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2TiNiO4_relaxed.cif,-2.249049,Na2TiNiO4,3.0,1.0
DiffCSP-gen,formula_Nd(GeAu)2_relaxed.cif,0.001681596,-5.60847386454904e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd(GeAu)2_relaxed.cif,-0.55830836,Nd(GeAu)2,6.8,4.621688003316537
DiffCSP-gen,formula_Na3Li4Ti3O10_relaxed.cif,1.0005912,-0.5435733272123526,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Li4Ti3O10_relaxed.cif,-2.800208,Na3Li4Ti3O10,3.4,1.0677078252031311
DiffCSP-gen,formula_MnInClO3_relaxed.cif,0.0011981055,-1.6210920412996972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnInClO3_relaxed.cif,-1.5637841,MnInClO3,3.5,1.118033988749895
DiffCSP-gen,formula_NaMg3(HC)4_relaxed.cif,1.0009016,-0.5517083168783308,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMg3(HC)4_relaxed.cif,-0.12600268,NaMg3(HC)4,2.1666666666666665,1.8633899812498251
DiffCSP-gen,formula_NaGeS3_relaxed.cif,0.99845266,-0.9781671299611012,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGeS3_relaxed.cif,-0.96651113,NaGeS3,2.2,1.6
DiffCSP-gen,formula_NaV2F12_relaxed.cif,1.002494,-0.2374803974212065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaV2F12_relaxed.cif,-2.8819845,NaV2F12,2.0,2.0
DiffCSP-gen,formula_MnCd3O4_relaxed.cif,-0.0011828989,-1.1594550039840636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCd3O4_relaxed.cif,-1.5462786,MnCd3O4,6.0,0.0
DiffCSP-gen,formula_NaLi3ZrCu2HO3F2_relaxed.cif,0.000101108104,-1.8377498755456303,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi3ZrCu2HO3F2_relaxed.cif,-1.9650046,NaLi3ZrCu2HO3F2,2.0,1.6641005886756874
DiffCSP-gen,formula_NaLa8O11_relaxed.cif,1.0003309,-0.0300983407003402,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLa8O11_relaxed.cif,-3.544703,NaLa8O11,4.15,0.8529361054615991
DiffCSP-gen,formula_Na2(BO2)3_relaxed.cif,1.0003672,-0.5877132259685404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2(BO2)3_relaxed.cif,-2.511211,Na2(BO2)3,2.5454545454545454,1.4373989364401725
DiffCSP-gen,formula_Mn8O7F_relaxed.cif,0.9980687,-7.370582287231635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn8O7F_relaxed.cif,-2.0139823,Mn8O7F,6.0,0.0
DiffCSP-gen,formula_NaBiPd_relaxed.cif,-0.00070536137,-8.399294579833595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaBiPd_relaxed.cif,-0.3377603,NaBiPd,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_NaBi3_relaxed.cif,-0.002553083,-4.4899422935893764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaBi3_relaxed.cif,-0.099623464,NaBi3,12.0,0.0
DiffCSP-gen,formula_Na2TaV(MoO5)2_relaxed.cif,-0.0012995563,-10.681914527739794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2TaV(MoO5)2_relaxed.cif,-2.4422674,Na2TaV(MoO5)2,4.1875,2.7207248574598646
DiffCSP-gen,formula_NaLiTm(SO4)2_relaxed.cif,0.99923956,-0.4729454949403351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiTm(SO4)2_relaxed.cif,-2.5215864,NaLiTm(SO4)2,2.076923076923077,1.5913969896597846
DiffCSP-gen,formula_MoWO6_relaxed.cif,0.99754727,-0.8629088858958409,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoWO6_relaxed.cif,-2.0659025,MoWO6,1.5,0.8660254037844386
DiffCSP-gen,formula_MnH(CO3)2_relaxed.cif,0.99702716,-1.2234589225581067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnH(CO3)2_relaxed.cif,-1.6255589,MnH(CO3)2,1.3,0.45825756949558394
DiffCSP-gen,formula_Na3Al3HSeO8_relaxed.cif,0.9996048,-0.3722497604958586,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Al3HSeO8_relaxed.cif,-2.422444,Na3Al3HSeO8,2.5,1.224744871391589
DiffCSP-gen,formula_NaV4Cd3O12_relaxed.cif,1.0001673,-0.0603138309708898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaV4Cd3O12_relaxed.cif,-2.1570392,NaV4Cd3O12,2.7,1.8193405398660252
DiffCSP-gen,formula_MnAl6(CuPt2)3_relaxed.cif,2.0269305e-05,-1.3195097777255245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAl6(CuPt2)3_relaxed.cif,-0.7000183,MnAl6(CuPt2)3,11.375,1.1110243021644486
DiffCSP-gen,formula_Na2ZrMoN3_relaxed.cif,0.0004922077,-2.582222011709714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2ZrMoN3_relaxed.cif,-0.879199,Na2ZrMoN3,4.285714285714286,1.4846149779161804
DiffCSP-gen,formula_NaSbS2_relaxed.cif,0.99858975,-1.349838102630529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSbS2_relaxed.cif,-0.97750044,NaSbS2,2.8125,1.3792547806696194
DiffCSP-gen,formula_Mn5Se8_relaxed.cif,-0.0007717274,-1.2613035333921058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn5Se8_relaxed.cif,-0.6870785,Mn5Se8,4.615384615384615,1.146128032750103
DiffCSP-gen,formula_MnTlF3_relaxed.cif,0.99984896,-1.1118960601032465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnTlF3_relaxed.cif,-2.60397,MnTlF3,4.8,3.919183588453085
DiffCSP-gen,formula_NbZnOsPt_relaxed.cif,0.000504151,-0.7726253899921675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbZnOsPt_relaxed.cif,-0.21252096,NbZnOsPt,10.0,0.7071067811865476
DiffCSP-gen,formula_Na5CaCuSi3O10_relaxed.cif,1.0012037,-0.7893245638203831,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5CaCuSi3O10_relaxed.cif,-2.6141908,Na5CaCuSi3O10,2.35,1.3518505834595773
DiffCSP-gen,formula_NbGaCu_relaxed.cif,0.0005873963,-0.4610076902033334,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbGaCu_relaxed.cif,-0.26151597,NbGaCu,6.0,4.242640687119285
DiffCSP-gen,formula_NaMgNbH6Pd_relaxed.cif,0.99908423,-0.1083013992104266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMgNbH6Pd_relaxed.cif,-0.32012212,NaMgNbH6Pd,2.8,1.8330302779823362
DiffCSP-gen,formula_Na2ZrReO6_relaxed.cif,-0.0013858937,-0.3101499412718728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2ZrReO6_relaxed.cif,-2.6098855,Na2ZrReO6,3.2,1.9390719429665317
DiffCSP-gen,formula_NaAl(CuSe2)2_relaxed.cif,0.99920166,-0.1913919998515434,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAl(CuSe2)2_relaxed.cif,-0.9053141,NaAl(CuSe2)2,3.75,0.9682458365518543
DiffCSP-gen,formula_Na3Al2FeO7_relaxed.cif,0.9997537,-1.1895790938287485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Al2FeO7_relaxed.cif,-2.2471693,Na3Al2FeO7,2.769230769230769,1.2498520622516862
DiffCSP-gen,formula_Nd2Cu3Si_relaxed.cif,-0.0005867258,-0.0616246414317498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Cu3Si_relaxed.cif,-0.42011505,Nd2Cu3Si,6.0,4.242640687119285
DiffCSP-gen,formula_MnAs2_relaxed.cif,-0.0013443083,-1.1903972966895417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAs2_relaxed.cif,-0.17398725,MnAs2,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_Na3Cr2Te2O7F4_relaxed.cif,0.99880826,-0.616445658228886,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Cr2Te2O7F4_relaxed.cif,-2.1661644,Na3Cr2Te2O7F4,2.388888888888889,1.2533904636309419
DiffCSP-gen,formula_MnFe2(CuO2)5_relaxed.cif,-0.0003831759,-1.6354430497903916,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnFe2(CuO2)5_relaxed.cif,-1.2139163,MnFe2(CuO2)5,3.6666666666666665,0.6666666666666666
DiffCSP-gen,formula_MoP2_relaxed.cif,0.00040204823,-1.3767343483629117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoP2_relaxed.cif,-0.15695046,MoP2,10.0,0.0
DiffCSP-gen,formula_MnAlFe2_relaxed.cif,-0.0013129488,-4.825614936889983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAlFe2_relaxed.cif,-0.20862706,MnAlFe2,8.0,0.0
DiffCSP-gen,formula_Na3GeO4_relaxed.cif,1.0004009,-0.0821246450377936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3GeO4_relaxed.cif,-1.9871788,Na3GeO4,2.5,1.5
DiffCSP-gen,formula_Mn6O11F_relaxed.cif,-0.0019409396,-0.4199297829145997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn6O11F_relaxed.cif,-1.8488526,Mn6O11F,4.0,1.4142135623730951
DiffCSP-gen,formula_NaCeCdBiO6_relaxed.cif,0.99916744,-0.0966611599851705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCeCdBiO6_relaxed.cif,-2.195675,NaCeCdBiO6,3.7,1.6763054614240211
DiffCSP-gen,formula_Nd2MnFeCuN4_relaxed.cif,0.0030726343,-0.7692167098987169,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2MnFeCuN4_relaxed.cif,-0.7119018,Nd2MnFeCuN4,2.7777777777777777,1.8121673811444545
DiffCSP-gen,formula_Na3YTaCuO7F_relaxed.cif,1.0011935,-0.190668536537628,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3YTaCuO7F_relaxed.cif,-2.5433123,Na3YTaCuO7F,2.7142857142857144,1.9059520091609048
DiffCSP-gen,formula_NaGa2_relaxed.cif,-0.0030121095,-1.7220149558819176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGa2_relaxed.cif,-0.14512561,NaGa2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_MnF4_relaxed.cif,1.0006508,-0.3580670127670999,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnF4_relaxed.cif,-2.4328592,MnF4,2.4,1.8547236990991407
DiffCSP-gen,formula_Nb4Al7Fe3Si4_relaxed.cif,0.0005602017,-2.701534061034726,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb4Al7Fe3Si4_relaxed.cif,-0.43860635,Nb4Al7Fe3Si4,7.111111111111111,2.4695678634325406
DiffCSP-gen,formula_Nd2Co2Si3Ag_relaxed.cif,0.0012555569,-0.0525661778259331,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Co2Si3Ag_relaxed.cif,-0.6785021,Nd2Co2Si3Ag,6.125,4.044672421840859
DiffCSP-gen,formula_NaNb3AlO8_relaxed.cif,1.0010742,-0.4282035188858076,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaNb3AlO8_relaxed.cif,-2.9247863,NaNb3AlO8,2.769230769230769,1.0490908997681427
DiffCSP-gen,formula_Na3Ge2_relaxed.cif,0.29963472,-0.8243050706548483,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Ge2_relaxed.cif,-0.13537021,Na3Ge2,4.6,2.939387691339814
DiffCSP-gen,formula_NbCoO4_relaxed.cif,1.0000652,-0.4361738192454966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbCoO4_relaxed.cif,-2.1981976,NbCoO4,2.6666666666666665,0.74535599249993
DiffCSP-gen,formula_NbPt3_relaxed.cif,-0.001082465,-0.0212019402231772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbPt3_relaxed.cif,-0.5503292,NbPt3,12.0,0.0
DiffCSP-gen,formula_MnVNi5P3_relaxed.cif,-0.000753507,-0.0732581206141051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnVNi5P3_relaxed.cif,-0.55775285,MnVNi5P3,5.0,1.4832396974191326
DiffCSP-gen,formula_MoW3Se7S_relaxed.cif,0.36303055,-4.980880348365245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoW3Se7S_relaxed.cif,-0.45276433,MoW3Se7S,4.5,1.5
DiffCSP-gen,formula_Na4P9_relaxed.cif,0.99732363,-0.0380066899617378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4P9_relaxed.cif,-0.28876418,Na4P9,3.076923076923077,1.4915938022819473
DiffCSP-gen,formula_Na2SbAs_relaxed.cif,-0.0047675073,-1.6156771540003845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2SbAs_relaxed.cif,-0.2951774,Na2SbAs,12.0,0.0
DiffCSP-gen,formula_Na7Ag3(HgO3)2_relaxed.cif,0.9979669,-0.187486528177114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7Ag3(HgO3)2_relaxed.cif,-1.1147324,Na7Ag3(HgO3)2,2.7222222222222223,1.145307118227128
DiffCSP-gen,formula_Na2CrO4_relaxed.cif,0.99750173,-1.581533203040363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CrO4_relaxed.cif,-1.9853671,Na2CrO4,2.0,1.1952286093343936
DiffCSP-gen,formula_Mn2Si4Ni6Pt_relaxed.cif,-0.0005774461,-1.5983619298685017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2Si4Ni6Pt_relaxed.cif,-0.4873423,Mn2Si4Ni6Pt,6.769230769230769,1.9276867824833332
DiffCSP-gen,formula_Mn4HgPdN2_relaxed.cif,-0.0028723255,-1.213166518328647e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn4HgPdN2_relaxed.cif,-0.32637528,Mn4HgPdN2,6.0,3.6742346141747673
DiffCSP-gen,formula_NaSr3Dy2BiO7_relaxed.cif,1.0001467,-1.0452619664707663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSr3Dy2BiO7_relaxed.cif,-2.989718,NaSr3Dy2BiO7,3.357142857142857,1.1715156762040515
DiffCSP-gen,formula_NbGePt_relaxed.cif,0.0007441342,-8.074854219370129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbGePt_relaxed.cif,-0.5276465,NbGePt,4.333333333333333,0.4714045207910316
DiffCSP-gen,formula_MnP2O7_relaxed.cif,0.9984478,-0.6926388958249344,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnP2O7_relaxed.cif,-2.3527703,MnP2O7,2.2,1.7204650534085253
DiffCSP-gen,formula_NaMg2Tl2InGa2_relaxed.cif,-0.0011537373,-0.4053066385200279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMg2Tl2InGa2_relaxed.cif,-0.11833364,NaMg2Tl2InGa2,6.125,1.6909686573085854
DiffCSP-gen,formula_Na2Pt2OF5_relaxed.cif,0.9992026,-0.1995258505962109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Pt2OF5_relaxed.cif,-2.0209088,Na2Pt2OF5,2.2,1.077032961426901
DiffCSP-gen,formula_MnSe2_relaxed.cif,0.00097410753,-8.194690786627022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnSe2_relaxed.cif,-0.7761748,MnSe2,4.0,1.4142135623730951
DiffCSP-gen,formula_Na4Co7As8_relaxed.cif,-0.0010500178,-7.890122417750498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4Co7As8_relaxed.cif,-0.3546186,Na4Co7As8,4.368421052631579,1.723232162499463
DiffCSP-gen,formula_MnAl2V4Ge_relaxed.cif,-0.0010799244,-7.861853152954209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAl2V4Ge_relaxed.cif,-0.30234283,MnAl2V4Ge,5.375,4.090767042988393
DiffCSP-gen,formula_NaMg2F6_relaxed.cif,1.0021794,-0.1722229595208427,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMg2F6_relaxed.cif,-3.1203768,NaMg2F6,3.3333333333333335,1.5634719199411433
DiffCSP-gen,formula_Na2Li2Fe2(CuO3)3_relaxed.cif,-0.00074212626,-0.0742330839319867,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Li2Fe2(CuO3)3_relaxed.cif,-1.4890933,Na2Li2Fe2(CuO3)3,3.2222222222222223,1.1331154474650633
DiffCSP-gen,formula_NaYIn2_relaxed.cif,-0.0007087104,-0.3277977119915596,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaYIn2_relaxed.cif,-0.3033507,NaYIn2,8.0,0.0
DiffCSP-gen,formula_NbSnS6_relaxed.cif,0.99749124,-0.9590009669092372,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbSnS6_relaxed.cif,-0.95153713,NbSnS6,1.75,0.82915619758885
DiffCSP-gen,formula_Nd2Mo6N5O_relaxed.cif,0.0007847212,-0.3282450009061752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Mo6N5O_relaxed.cif,-0.39222854,Nd2Mo6N5O,2.357142857142857,0.8112726208286106
DiffCSP-gen,formula_NaNd_relaxed.cif,-0.001205992,-5.54066479656941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaNd_relaxed.cif,0.16000569,NaNd,12.0,0.0
DiffCSP-gen,formula_Na2Mg5WO12_relaxed.cif,0.99766386,-0.1366777773359575,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Mg5WO12_relaxed.cif,-2.1122048,Na2Mg5WO12,3.25,1.299038105676658
DiffCSP-gen,formula_MoW3(SeS3)2_relaxed.cif,0.76253545,-0.0628797332978629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoW3(SeS3)2_relaxed.cif,-1.0325274,MoW3(SeS3)2,4.0,1.4142135623730951
DiffCSP-gen,formula_NaGa2Ag(SnS2)4_relaxed.cif,0.9998611,-0.0815883898022305,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGa2Ag(SnS2)4_relaxed.cif,-0.84599686,NaGa2Ag(SnS2)4,2.625,0.9921567416492215
DiffCSP-gen,formula_Na2AgB3(CO5)2_relaxed.cif,0.9994029,-0.5514211621723292,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2AgB3(CO5)2_relaxed.cif,-2.0347185,Na2AgB3(CO5)2,1.9444444444444444,1.0258991840344105
DiffCSP-gen,formula_Nb5Tl2Se8S_relaxed.cif,0.0016595647,-0.0842104132641397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb5Tl2Se8S_relaxed.cif,-0.899528,Nb5Tl2Se8S,3.8125,1.6286017775994228
DiffCSP-gen,formula_Nd2TeO2_relaxed.cif,1.0010383,-1.113378836348466,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2TeO2_relaxed.cif,-3.232938,Nd2TeO2,6.4,4.800000000000001
DiffCSP-gen,formula_MoClF4_relaxed.cif,1.0030197,-0.3755879036639623,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoClF4_relaxed.cif,-2.3476238,MoClF4,1.5,1.118033988749895
DiffCSP-gen,formula_NaTe_relaxed.cif,-0.0024789944,-3.075117766807408,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTe_relaxed.cif,-0.8948777,NaTe,10.0,0.0
DiffCSP-gen,formula_NaLi2Mn3O8_relaxed.cif,0.9985107,-2.4909958466700743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi2Mn3O8_relaxed.cif,-1.9650795,NaLi2Mn3O8,4.214285714285714,1.4232042032265193
DiffCSP-gen,formula_Na3LiNbAlVAsO12_relaxed.cif,1.0002229,-0.4253787925684779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3LiNbAlVAsO12_relaxed.cif,-2.3518465,Na3LiNbAlVAsO12,2.25,1.2599603168354152
DiffCSP-gen,formula_Na2LiTi2Fe4O11_relaxed.cif,0.9985564,-0.4590069704368545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2LiTi2Fe4O11_relaxed.cif,-2.302396,Na2LiTi2Fe4O11,3.25,1.2196310917650468
DiffCSP-gen,formula_Na6Si3Ni_relaxed.cif,-0.00094299763,-3.239318713273277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na6Si3Ni_relaxed.cif,0.013908386,Na6Si3Ni,4.3,2.491987158875422
DiffCSP-gen,formula_Na4Co2Bi5Te_relaxed.cif,-0.0019959584,-0.2229665573597402,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4Co2Bi5Te_relaxed.cif,-0.24112968,Na4Co2Bi5Te,3.3333333333333335,2.2484562605386733
DiffCSP-gen,formula_Na3LiCuO3_relaxed.cif,-0.000644505,-0.1905208758381771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3LiCuO3_relaxed.cif,-1.4219306,Na3LiCuO3,3.5,0.7071067811865476
DiffCSP-gen,formula_Mn3Fe(AgO4)2_relaxed.cif,0.0004092306,-0.6747089659391509,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Fe(AgO4)2_relaxed.cif,-1.4138784,Mn3Fe(AgO4)2,3.2142857142857144,0.9394961741404219
DiffCSP-gen,formula_Na7Zn(FeO4)2_relaxed.cif,0.99675226,-0.0600478737635903,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7Zn(FeO4)2_relaxed.cif,-1.7801958,Na7Zn(FeO4)2,2.7777777777777777,1.314684396244359
DiffCSP-gen,formula_MoF5_relaxed.cif,1.0015488,-0.951955227604814,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoF5_relaxed.cif,-2.655131,MoF5,2.0,1.8257418583505538
DiffCSP-gen,formula_Nb4InSe10_relaxed.cif,0.0018479452,-0.5908004365235762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb4InSe10_relaxed.cif,-0.90628767,Nb4InSe10,3.7333333333333334,1.8427033281447005
DiffCSP-gen,formula_Na3Ga_relaxed.cif,-0.0032534152,-0.9086955906767684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Ga_relaxed.cif,0.03301996,Na3Ga,12.0,0.0
DiffCSP-gen,formula_Mo9Se11_relaxed.cif,-0.0004748106,-0.0183866438375294,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo9Se11_relaxed.cif,-0.4770144,Mo9Se11,4.8,1.2489995996796797
DiffCSP-gen,formula_Nb2Si2Ni10GeC_relaxed.cif,-0.00023636594,-0.0758658442919549,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2Si2Ni10GeC_relaxed.cif,-0.37206376,Nb2Si2Ni10GeC,5.9375,3.325446398605757
DiffCSP-gen,formula_NaTaV3FeReO13_relaxed.cif,1.0003284,-0.1003752090035647,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTaV3FeReO13_relaxed.cif,-2.3476553,NaTaV3FeReO13,3.45,1.4309088021254186
DiffCSP-gen,formula_NaEuS2_relaxed.cif,-0.0019910038,-5.0981678917561095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaEuS2_relaxed.cif,-1.7366173,NaEuS2,6.0,0.0
DiffCSP-gen,formula_NaFeH4NF5_relaxed.cif,1.0003872,-0.3888599553845639,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaFeH4NF5_relaxed.cif,-1.9378291,NaFeH4NF5,1.75,1.3616778865306827
DiffCSP-gen,formula_Na3C4O11_relaxed.cif,1.0005744,-0.1962207375174444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3C4O11_relaxed.cif,-1.7839192,Na3C4O11,2.111111111111111,1.5947444549341472
DiffCSP-gen,formula_Na4NiP9_relaxed.cif,0.9969348,-0.082372716565069,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4NiP9_relaxed.cif,-0.3692521,Na4NiP9,3.7142857142857144,1.7496355305594127
DiffCSP-gen,formula_Na2Ca2UCu2BiS8_relaxed.cif,0.99823165,-0.1294163133708704,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Ca2UCu2BiS8_relaxed.cif,-1.393533,Na2Ca2UCu2BiS8,3.625,1.9324531042175384
DiffCSP-gen,formula_Na3Te6Mo_relaxed.cif,0.9986707,-0.4795826925394763,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Te6Mo_relaxed.cif,-0.7550365,Na3Te6Mo,3.0,1.7888543819998317
DiffCSP-gen,formula_Na4CrCoCu3S8_relaxed.cif,-0.0018361434,-0.0404200013728703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4CrCoCu3S8_relaxed.cif,-0.9129356,Na4CrCoCu3S8,3.411764705882353,1.1910856900774462
DiffCSP-gen,formula_Mn3F7_relaxed.cif,1.0004538,-5.346390785422498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3F7_relaxed.cif,-2.838626,Mn3F7,2.85,1.4239030865898141
DiffCSP-gen,formula_NaVF3_relaxed.cif,1.0002878,-1.0376360769532695,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaVF3_relaxed.cif,-2.9364216,NaVF3,4.0,1.7888543819998317
DiffCSP-gen,formula_Na2V2ZnCu2O11_relaxed.cif,0.9992846,-0.1553558922818847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2V2ZnCu2O11_relaxed.cif,-1.6984807,Na2V2ZnCu2O11,2.4444444444444446,1.2570787221094177
DiffCSP-gen,formula_Na6VBi2O11_relaxed.cif,1.000491,-0.267802470582051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na6VBi2O11_relaxed.cif,-1.7709774,Na6VBi2O11,2.65,1.6209565077447325
DiffCSP-gen,formula_NaCO2_relaxed.cif,0.9988426,-4.355159271415159,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCO2_relaxed.cif,-1.974465,NaCO2,2.5,2.0615528128088303
DiffCSP-gen,formula_MnMo3_relaxed.cif,-0.0005181655,-5.975347235906089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnMo3_relaxed.cif,0.04416418,MnMo3,8.0,0.0
DiffCSP-gen,formula_Na3TiVCrO6_relaxed.cif,0.00015592948,-1.5398303152618056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3TiVCrO6_relaxed.cif,-2.439799,Na3TiVCrO6,4.333333333333333,1.7480147469502527
DiffCSP-gen,formula_Nd2Si2Ge2Ru_relaxed.cif,7.7772886e-05,-0.1739452689711323,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Si2Ge2Ru_relaxed.cif,-0.7532891,Nd2Si2Ge2Ru,5.285714285714286,4.130523512800274
DiffCSP-gen,formula_Na2MgGeO5_relaxed.cif,0.99878466,-0.8111441969570037,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2MgGeO5_relaxed.cif,-1.9906412,Na2MgGeO5,2.6666666666666665,1.4907119849998598
DiffCSP-gen,formula_Nb5InS8_relaxed.cif,5.5529177e-05,-0.7571642404645536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb5InS8_relaxed.cif,-1.3367059,Nb5InS8,4.0,1.4142135623730951
DiffCSP-gen,formula_Mo4O9_relaxed.cif,0.9975847,-0.8515679833155871,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo4O9_relaxed.cif,-1.7952901,Mo4O9,2.1538461538461537,1.3499945211372497
DiffCSP-gen,formula_Nd2Al2S7_relaxed.cif,1.0006987,-0.38436613155878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Al2S7_relaxed.cif,-1.7760234,Nd2Al2S7,3.0,2.3741027013091993
DiffCSP-gen,formula_Mn6SiW_relaxed.cif,-0.0013609529,-0.0084728345154618,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn6SiW_relaxed.cif,-0.14651296,Mn6SiW,6.8125,1.589762167747113
DiffCSP-gen,formula_Na4Mg2TeWO12_relaxed.cif,0.99864364,-2.738592413985199e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4Mg2TeWO12_relaxed.cif,-2.015279,Na4Mg2TeWO12,3.2,1.5999999999999999
DiffCSP-gen,formula_NaLi2Mn3(CoO5)2_relaxed.cif,0.0021840855,-0.1269933580108681,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi2Mn3(CoO5)2_relaxed.cif,-1.818823,NaLi2Mn3(CoO5)2,4.222222222222222,1.227262335243029
DiffCSP-gen,formula_NaSr2Li3(HO3)2_relaxed.cif,0.99993825,-0.578734723212413,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSr2Li3(HO3)2_relaxed.cif,-2.1169584,NaSr2Li3(HO3)2,2.9285714285714284,2.186461123573424
DiffCSP-gen,formula_N2O7_relaxed.cif,0.99895334,-0.1871416555338937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_N2O7_relaxed.cif,-0.70825577,N2O7,1.4444444444444444,0.8314794192830981
DiffCSP-gen,formula_MnCrNi(AgS3)2_relaxed.cif,0.00044845045,-0.7421469086342114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCrNi(AgS3)2_relaxed.cif,-0.66545963,MnCrNi(AgS3)2,3.5454545454545454,1.233150906022776
DiffCSP-gen,formula_Na2Co3O7_relaxed.cif,1.0002191,-0.3611715094590489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Co3O7_relaxed.cif,-1.3924003,Na2Co3O7,3.8333333333333335,1.5723301886761005
DiffCSP-gen,formula_NaSe2O7_relaxed.cif,0.99950576,-0.944101221248424,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSe2O7_relaxed.cif,-1.1789589,NaSe2O7,1.75,1.1346805717910218
DiffCSP-gen,formula_Nd2TiGe2Bi_relaxed.cif,-0.00040777028,-1.7729628944708176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2TiGe2Bi_relaxed.cif,-0.7203311,Nd2TiGe2Bi,8.0,0.816496580927726
DiffCSP-gen,formula_MnI2_relaxed.cif,0.9990202,-0.3603068600829864,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnI2_relaxed.cif,-0.36118972,MnI2,4.0,1.4142135623730951
DiffCSP-gen,formula_NaGa5P3Ir_relaxed.cif,-0.0017240085,-0.1943745572761044,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGa5P3Ir_relaxed.cif,-0.316668,NaGa5P3Ir,4.4,1.9078784028338913
DiffCSP-gen,formula_Mn3Co2O4F7_relaxed.cif,1.0002556,-2.0458553953337835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Co2O4F7_relaxed.cif,-2.2008212,Mn3Co2O4F7,2.9375,1.4347800354061246
DiffCSP-gen,formula_NaErMnCu3SnS6_relaxed.cif,1.000294,-0.4714736769715345,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaErMnCu3SnS6_relaxed.cif,-1.0691155,NaErMnCu3SnS6,3.4615384615384617,1.2162606385262997
DiffCSP-gen,formula_Nd3Sn7Sb2_relaxed.cif,0.0013654716,-0.1596330651827505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3Sn7Sb2_relaxed.cif,-0.53394425,Nd3Sn7Sb2,4.75,1.0103629710818451
DiffCSP-gen,formula_NaPr2Cd(SeO3)4_relaxed.cif,0.9998306,-0.4431220317461128,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPr2Cd(SeO3)4_relaxed.cif,-2.0580812,NaPr2Cd(SeO3)4,2.3,1.8193405398660252
DiffCSP-gen,formula_Nb3VP5Pt_relaxed.cif,0.00017891824,-0.1376777641700607,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb3VP5Pt_relaxed.cif,-0.8633723,Nb3VP5Pt,5.4,1.019803902718557
DiffCSP-gen,formula_Na2CaEu_relaxed.cif,-0.0036181472,-8.388310948963598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CaEu_relaxed.cif,0.025135756,Na2CaEu,12.0,0.0
DiffCSP-gen,formula_NaNbV3O9_relaxed.cif,0.9995835,-1.2346772308590552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaNbV3O9_relaxed.cif,-2.5441153,NaNbV3O9,2.2142857142857144,1.2058530725810093
DiffCSP-gen,formula_NO3_relaxed.cif,0.99969804,-0.3680933219901601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NO3_relaxed.cif,-0.77979016,NO3,1.5,0.8660254037844386
DiffCSP-gen,formula_MoW2(SeS2)2_relaxed.cif,0.70714104,-0.0672473718890968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoW2(SeS2)2_relaxed.cif,-1.0309336,MoW2(SeS2)2,4.0,1.4142135623730951
DiffCSP-gen,formula_Na5Li(Co2O5)2_relaxed.cif,0.9991683,-0.077443490975098,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5Li(Co2O5)2_relaxed.cif,-1.5860454,Na5Li(Co2O5)2,3.35,1.388344337691482
DiffCSP-gen,formula_Na2Au3_relaxed.cif,-0.0027377047,-8.444071647191237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Au3_relaxed.cif,-0.3620188,Na2Au3,11.2,0.9797958971132712
DiffCSP-gen,formula_MnFe2_relaxed.cif,-0.0014582723,-1.0477166090655697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnFe2_relaxed.cif,-0.015982002,MnFe2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_MnSi3BPd7_relaxed.cif,0.00038983673,-0.461697583576159,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnSi3BPd7_relaxed.cif,-0.5185756,MnSi3BPd7,3.75,1.8314384146529925
DiffCSP-gen,formula_Mn7Al9Co2_relaxed.cif,-0.00046076626,-2.091213968340629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn7Al9Co2_relaxed.cif,-0.26748872,Mn7Al9Co2,7.888888888888889,0.31426968052735443
DiffCSP-gen,formula_Na3N2O5_relaxed.cif,1.0036486,-2.3461813345082536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3N2O5_relaxed.cif,-1.3631996,Na3N2O5,2.3,1.4866068747318504
DiffCSP-gen,formula_Mn3CuN2_relaxed.cif,-0.00071388483,-0.5063283567980521,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3CuN2_relaxed.cif,-0.31243372,Mn3CuN2,4.0,0.816496580927726
DiffCSP-gen,formula_Na3Ac_relaxed.cif,-0.0027467348,-5.3105288228271313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Ac_relaxed.cif,0.17773455,Na3Ac,12.0,0.0
DiffCSP-gen,formula_MnCu3(O2F)2_relaxed.cif,-0.0012397952,-0.055899349525771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCu3(O2F)2_relaxed.cif,-1.493362,MnCu3(O2F)2,3.15,0.9630680142129111
DiffCSP-gen,formula_NaGd3Mn2(FeO5)2_relaxed.cif,0.99920785,-0.1160268310106295,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGd3Mn2(FeO5)2_relaxed.cif,-2.6660733,NaGd3Mn2(FeO5)2,2.8333333333333335,1.8027756377319946
DiffCSP-gen,formula_MoS4O13_relaxed.cif,0.99884844,-1.9681010853206835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoS4O13_relaxed.cif,-1.7323297,MoS4O13,1.7777777777777777,1.4358719981466759
DiffCSP-gen,formula_Na2Er2TaGeO10_relaxed.cif,0.99916875,-0.1936888648982376,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Er2TaGeO10_relaxed.cif,-2.8032699,Na2Er2TaGeO10,2.3125,1.5699820858850588
DiffCSP-gen,formula_Na2TiMnCu3O7_relaxed.cif,-0.00011908263,-0.1634198120938393,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2TiMnCu3O7_relaxed.cif,-1.867521,Na2TiMnCu3O7,2.9285714285714284,0.8835226340609272
DiffCSP-gen,formula_Na4CdBi3Se8_relaxed.cif,0.99909365,-0.7326075830448296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4CdBi3Se8_relaxed.cif,-0.8532579,Na4CdBi3Se8,3.0625,1.4776988021921111
DiffCSP-gen,formula_NaPd_relaxed.cif,-0.001649186,-6.880131234502891e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPd_relaxed.cif,-0.13618034,NaPd,12.0,0.0
DiffCSP-gen,formula_NbTe7Rh2_relaxed.cif,0.0006288737,-0.3957583149695104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbTe7Rh2_relaxed.cif,-0.71285236,NbTe7Rh2,3.8,1.3266499161421599
DiffCSP-gen,formula_NaLiAgSb_relaxed.cif,-0.00051062554,-0.8389339968798623,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiAgSb_relaxed.cif,-0.41869244,NaLiAgSb,8.0,0.0
DiffCSP-gen,formula_Na2Cu3Ag2Pd4S9_relaxed.cif,0.99865055,-0.0191205286065501,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Cu3Ag2Pd4S9_relaxed.cif,-0.60315484,Na2Cu3Ag2Pd4S9,3.65,0.7262919523166975
DiffCSP-gen,formula_Mn5O3F5_relaxed.cif,1.0001765,-0.6545974222975975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn5O3F5_relaxed.cif,-2.4740608,Mn5O3F5,3.5384615384615383,1.08240363688233
DiffCSP-gen,formula_NbS2_relaxed.cif,0.0007895939,-0.0693514297430072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbS2_relaxed.cif,-1.3825177,NbS2,4.0,1.4142135623730951
DiffCSP-gen,formula_MnB2_relaxed.cif,0.00015963987,-1.7993960273865685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnB2_relaxed.cif,-0.32951212,MnB2,6.0,4.242640687119285
DiffCSP-gen,formula_Nd3Sn3Rh4_relaxed.cif,0.00036229938,-1.4563025494909811,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3Sn3Rh4_relaxed.cif,-0.7241092,Nd3Sn3Rh4,4.6,2.1540659228538015
DiffCSP-gen,formula_Na4Co2B3O11_relaxed.cif,1.0003828,-0.0885540446406128,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4Co2B3O11_relaxed.cif,-2.0026193,Na4Co2B3O11,2.3,1.5524174696260025
DiffCSP-gen,formula_Mn3PtO6_relaxed.cif,1.0000577,-0.0524909619978697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3PtO6_relaxed.cif,-1.6792536,Mn3PtO6,3.7,1.1
DiffCSP-gen,formula_Mn3F8_relaxed.cif,1.0013715,-1.0324657655550349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3F8_relaxed.cif,-2.710898,Mn3F8,2.0,1.2792042981336627
DiffCSP-gen,formula_NaSmSn7Pt3_relaxed.cif,0.0009666532,-0.9705395223391308,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSmSn7Pt3_relaxed.cif,-0.51895356,NaSmSn7Pt3,4.0,1.632993161855452
DiffCSP-gen,formula_Nd2Ni17Sn_relaxed.cif,-3.297627e-05,-1.0614574255652973e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Ni17Sn_relaxed.cif,-0.116874725,Nd2Ni17Sn,7.1,2.142428528562855
DiffCSP-gen,formula_NaReO3_relaxed.cif,-0.0005908571,-2.601787655029151,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaReO3_relaxed.cif,-2.0833173,NaReO3,4.8,3.919183588453085
DiffCSP-gen,formula_MoSe3(ClO3)2_relaxed.cif,0.998901,-0.4640693506272489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoSe3(ClO3)2_relaxed.cif,-1.2199672,MoSe3(ClO3)2,1.5833333333333333,0.8620067027323834
DiffCSP-gen,formula_NaHo3S4_relaxed.cif,0.99658287,-1.45247100430543e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaHo3S4_relaxed.cif,-2.1688454,NaHo3S4,6.0,0.0
DiffCSP-gen,formula_MnCrGaNi_relaxed.cif,-0.0014347881,-8.94217383058971e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCrGaNi_relaxed.cif,-0.048154265,MnCrGaNi,8.0,0.0
DiffCSP-gen,formula_NaBiCl8_relaxed.cif,1.0011193,-0.5234343552653076,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaBiCl8_relaxed.cif,-1.2741171,NaBiCl8,2.0,1.0954451150103321
DiffCSP-gen,formula_Na7US6_relaxed.cif,0.3584948,-0.0566626797940197,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7US6_relaxed.cif,-1.4119301,Na7US6,3.857142857142857,2.0995626366712954
DiffCSP-gen,formula_Na9Si3N8_relaxed.cif,0.9990431,-0.9833806995740813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na9Si3N8_relaxed.cif,-0.66263676,Na9Si3N8,2.3,1.0535653752852738
DiffCSP-gen,formula_MnCo(NiO2)5_relaxed.cif,0.00062730163,-0.0762296769986756,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCo(NiO2)5_relaxed.cif,-1.0313152,MnCo(NiO2)5,4.176470588235294,1.2941176470588236
DiffCSP-gen,formula_MnSi4Ni4Mo3_relaxed.cif,-0.00031166896,-0.0903436259328847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnSi4Ni4Mo3_relaxed.cif,-0.4106875,MnSi4Ni4Mo3,7.166666666666667,1.4624940645653537
DiffCSP-gen,formula_Mn3Al3ZnFe2Rh3_relaxed.cif,-0.0010587871,-9.642385363080756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Al3ZnFe2Rh3_relaxed.cif,-0.443522,Mn3Al3ZnFe2Rh3,8.0,0.0
DiffCSP-gen,formula_NaTlCu2F6_relaxed.cif,0.0049746037,-0.095768953658469,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTlCu2F6_relaxed.cif,-2.0669327,NaTlCu2F6,2.3,1.268857754044952
DiffCSP-gen,formula_NbTe_relaxed.cif,0.0010951459,-1.9755952194252908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbTe_relaxed.cif,-0.21155888,NbTe,6.0,0.0
DiffCSP-gen,formula_Nd2Er4CuPbSe12_relaxed.cif,1.0000738,-0.3247695890941476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Er4CuPbSe12_relaxed.cif,-1.6251147,Nd2Er4CuPbSe12,4.0,2.073644135332772
DiffCSP-gen,formula_Na3(FeO3)2_relaxed.cif,-0.001654882,-2.484380531790695e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3(FeO3)2_relaxed.cif,-1.6088626,Na3(FeO3)2,3.272727272727273,1.7104443383842527
DiffCSP-gen,formula_MnPd5_relaxed.cif,0.00044933334,-6.439055729900536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnPd5_relaxed.cif,-0.18529877,MnPd5,12.0,0.0
DiffCSP-gen,formula_Nb7Cl11O2_relaxed.cif,0.9996389,-0.0172717704718665,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb7Cl11O2_relaxed.cif,-1.7341938,Nb7Cl11O2,2.4,1.1575836902790226
DiffCSP-gen,formula_Na3CdS4_relaxed.cif,0.9993055,-1.183600284661888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3CdS4_relaxed.cif,-1.0295081,Na3CdS4,2.625,1.4086784586980805
DiffCSP-gen,formula_NaEuCdSb_relaxed.cif,-0.0016660839,-1.3673717862979964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaEuCdSb_relaxed.cif,-0.52475935,NaEuCdSb,8.0,0.0
DiffCSP-gen,formula_NbIn5Se3_relaxed.cif,-0.00078419596,-0.0118057203412415,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbIn5Se3_relaxed.cif,-0.12714988,NbIn5Se3,4.222222222222222,2.698879511442471
DiffCSP-gen,formula_MnCr3(AgS4)2_relaxed.cif,-0.0004291758,-2.003649961728551e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCr3(AgS4)2_relaxed.cif,-0.8158597,MnCr3(AgS4)2,4.571428571428571,0.9035079029052514
DiffCSP-gen,formula_NaMgGe_relaxed.cif,-0.0021852814,-1.0619368795381404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMgGe_relaxed.cif,-0.21699814,NaMgGe,4.333333333333333,0.4714045207910317
DiffCSP-gen,formula_NaAcTlSi_relaxed.cif,0.00022887439,4.766965640306036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAcTlSi_relaxed.cif,-0.18754566,NaAcTlSi,7.75,1.479019945774904
DiffCSP-gen,formula_MnCrH_relaxed.cif,0.00050763786,-0.1377741156461515,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCrH_relaxed.cif,-0.080643654,MnCrH,4.0,1.4142135623730951
DiffCSP-gen,formula_MnSn(S2O7)2_relaxed.cif,0.9985032,-1.3489909587265028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnSn(S2O7)2_relaxed.cif,-1.8479583,MnSn(S2O7)2,1.85,1.2757350822173075
DiffCSP-gen,formula_NaSe8O11_relaxed.cif,0.9994813,-0.1616233476544951,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSe8O11_relaxed.cif,-1.028434,NaSe8O11,1.6,0.7348469228349535
DiffCSP-gen,formula_NaPtO2_relaxed.cif,-0.005178012,-2.656322346497656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPtO2_relaxed.cif,-1.2563952,NaPtO2,3.0,1.0
DiffCSP-gen,formula_NbV2Tc_relaxed.cif,0.00034542382,-1.0636528794489354e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbV2Tc_relaxed.cif,-0.21962059,NbV2Tc,8.0,0.0
DiffCSP-gen,formula_Na3MnO4_relaxed.cif,0.9964999,-0.0734359006649932,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3MnO4_relaxed.cif,-1.7759063,Na3MnO4,3.5625,1.9675095298371492
DiffCSP-gen,formula_Nd(GaNi)2_relaxed.cif,-0.0013574101,-1.05491722729515e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd(GaNi)2_relaxed.cif,-0.57673484,Nd(GaNi)2,6.8,4.621688003316537
DiffCSP-gen,formula_NaCl_relaxed.cif,0.9995173,-1.528886120390844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCl_relaxed.cif,-2.0724695,NaCl,6.0,0.0
DiffCSP-gen,formula_Mn3Al_relaxed.cif,-0.0017748997,-1.6625212598491604e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Al_relaxed.cif,-0.1525414,Mn3Al,8.0,0.0
DiffCSP-gen,formula_Nd2Cu2SiPd_relaxed.cif,-0.00027630478,-1.0741168675226844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Cu2SiPd_relaxed.cif,-0.58008623,Nd2Cu2SiPd,6.0,4.242640687119285
DiffCSP-gen,formula_Mn3Si_relaxed.cif,-0.0018157512,-8.94969530074594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Si_relaxed.cif,-0.29616964,Mn3Si,8.0,0.0
DiffCSP-gen,formula_Na3Cd3O4_relaxed.cif,0.99882734,-0.0465304760758058,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Cd3O4_relaxed.cif,-1.3199174,Na3Cd3O4,3.6,0.8
DiffCSP-gen,formula_NbAl5CuPt3_relaxed.cif,0.00038764253,-0.0336466202723472,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbAl5CuPt3_relaxed.cif,-0.7087649,NbAl5CuPt3,11.1,0.8306623862918076
DiffCSP-gen,formula_Na2Ge2O5_relaxed.cif,0.996747,-0.4148905476001396,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Ge2O5_relaxed.cif,-2.0893352,Na2Ge2O5,2.4444444444444446,1.640535895581489
DiffCSP-gen,formula_Nb5C3_relaxed.cif,0.0013554245,-0.6347260335528798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb5C3_relaxed.cif,-0.400909,Nb5C3,3.625,1.5761900266148114
DiffCSP-gen,formula_Nb2AlN_relaxed.cif,-0.0007368587,-1.4383145785457382e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2AlN_relaxed.cif,-0.88394964,Nb2AlN,6.0,3.6742346141747673
DiffCSP-gen,formula_Nb3Cu5Si3_relaxed.cif,-0.0006648861,-1.0997385466997913e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb3Cu5Si3_relaxed.cif,-0.32928914,Nb3Cu5Si3,5.818181818181818,1.7999081702930302
DiffCSP-gen,formula_Na6Li2FeNiO8_relaxed.cif,0.99915016,-0.0873609674357609,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na6Li2FeNiO8_relaxed.cif,-1.5923891,Na6Li2FeNiO8,3.1666666666666665,1.4240006242195884
DiffCSP-gen,formula_Na3B7_relaxed.cif,-2.0522624e-05,-0.1215928513405588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3B7_relaxed.cif,0.014898106,Na3B7,6.2,3.370459909270543
DiffCSP-gen,formula_Mn4Sn4As_relaxed.cif,6.9152564e-05,-1.2327530113041043,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn4Sn4As_relaxed.cif,0.0061190724,Mn4Sn4As,5.111111111111111,2.5141574442188355
DiffCSP-gen,formula_Nd2Ag2GePb_relaxed.cif,0.00043287873,-7.914731193289455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Ag2GePb_relaxed.cif,-0.48858815,Nd2Ag2GePb,6.0,2.160246899469287
DiffCSP-gen,formula_MnRh4N_relaxed.cif,-0.0027309507,-0.159937194508604,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnRh4N_relaxed.cif,-0.05626893,MnRh4N,1.5,0.5
DiffCSP-gen,formula_Nd2AlCu2W_relaxed.cif,0.00047884136,-0.1089130180397831,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2AlCu2W_relaxed.cif,-0.10786882,Nd2AlCu2W,8.0,1.7320508075688772
DiffCSP-gen,formula_Mn6OF11_relaxed.cif,1.000675,-0.1259775184870719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn6OF11_relaxed.cif,-2.8038015,Mn6OF11,3.5,1.5723301886761007
DiffCSP-gen,formula_NaH3PtO4_relaxed.cif,0.9984499,-0.0641716318939606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaH3PtO4_relaxed.cif,-1.3225433,NaH3PtO4,2.2777777777777777,1.8198154837954665
DiffCSP-gen,formula_Na2Yb3Bi(S2Cl)2_relaxed.cif,0.0016031563,-0.0928147435838176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Yb3Bi(S2Cl)2_relaxed.cif,-1.9852287,Na2Yb3Bi(S2Cl)2,5.333333333333333,0.9428090415820634
DiffCSP-gen,formula_NaErO2_relaxed.cif,1.0019319,-1.9488837107085458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaErO2_relaxed.cif,-3.215914,NaErO2,4.5,1.5
DiffCSP-gen,formula_Mn3ZnC_relaxed.cif,-0.0023220107,-2.483530191437351e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3ZnC_relaxed.cif,-0.066501334,Mn3ZnC,4.8,3.919183588453085
DiffCSP-gen,formula_Na4BiO5_relaxed.cif,0.99936247,-0.9603009826927118,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4BiO5_relaxed.cif,-1.653916,Na4BiO5,4.4,1.2
DiffCSP-gen,formula_Mn7O12F_relaxed.cif,0.00023165345,-0.0912641099219663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn7O12F_relaxed.cif,-1.8517426,Mn7O12F,3.65,1.2757350822173072
DiffCSP-gen,formula_Nb2Cu2Se2O13_relaxed.cif,0.0016467646,-0.4245001175959383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2Cu2Se2O13_relaxed.cif,-1.6826291,Nb2Cu2Se2O13,2.1578947368421053,1.1815760168759815
DiffCSP-gen,formula_Na3LiSeI5_relaxed.cif,0.9976233,-0.0930805321908694,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3LiSeI5_relaxed.cif,-1.1277865,Na3LiSeI5,2.5,1.118033988749895
DiffCSP-gen,formula_MnBiTe_relaxed.cif,0.0011144951,-0.5427732338850262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnBiTe_relaxed.cif,-0.18598475,MnBiTe,4.0,1.4142135623730951
DiffCSP-gen,formula_NbZn2Ga3Pd2_relaxed.cif,0.0011743903,-0.1057798946239513,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbZn2Ga3Pd2_relaxed.cif,-0.4273521,NbZn2Ga3Pd2,9.75,1.8540496217739157
DiffCSP-gen,formula_NaCe2As10Pt7_relaxed.cif,-0.0006817281,-0.050727873614037,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCe2As10Pt7_relaxed.cif,-0.65422535,NaCe2As10Pt7,4.1,1.3379088160259653
DiffCSP-gen,formula_MnTlCoSnBiTe8He_relaxed.cif,0.9981961,-0.0322561148826634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnTlCoSnBiTe8He_relaxed.cif,-0.3632507,MnTlCoSnBiTe8He,2.142857142857143,1.5971914124998499
DiffCSP-gen,formula_NbSnSe_relaxed.cif,0.0008063838,-1.1515663889355725,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbSnSe_relaxed.cif,0.11107424,NbSnSe,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_MoH4O5_relaxed.cif,1.0009575,-1.2628082861490952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoH4O5_relaxed.cif,-1.5416386,MoH4O5,1.4,0.66332495807108
DiffCSP-gen,formula_NaLiZnCd2HgPd_relaxed.cif,-0.0012400672,-0.8500463065045226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiZnCd2HgPd_relaxed.cif,-0.25441325,NaLiZnCd2HgPd,7.0,1.4142135623730951
DiffCSP-gen,formula_Nd2CrCBr2_relaxed.cif,-0.00026774406,-1.2136484458173396e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2CrCBr2_relaxed.cif,-1.1319158,Nd2CrCBr2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_Mn3Se5_relaxed.cif,0.0006439574,-2.192281105992256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Se5_relaxed.cif,-0.5984516,Mn3Se5,4.0,1.224744871391589
DiffCSP-gen,formula_Nd2Al5_relaxed.cif,0.0005471185,-0.1041294910173978,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Al5_relaxed.cif,-0.45849842,Nd2Al5,6.285714285714286,2.4327694808466287
DiffCSP-gen,formula_Mn3Cd3O8_relaxed.cif,1.0002617,-0.2056277734148004,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Cd3O8_relaxed.cif,-1.6182256,Mn3Cd3O8,2.7857142857142856,1.4232042032265197
DiffCSP-gen,formula_Nd3O4_relaxed.cif,0.9993099,-2.1620143365918256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3O4_relaxed.cif,-3.5722992,Nd3O4,4.428571428571429,0.7284313590846835
DiffCSP-gen,formula_Na2ErSnPt6_relaxed.cif,-0.0018911958,-0.8189572056201949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2ErSnPt6_relaxed.cif,-0.6255013,Na2ErSnPt6,6.4,1.019803902718557
DiffCSP-gen,formula_NaPd2Se5_relaxed.cif,0.99897087,-0.0344378133622592,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPd2Se5_relaxed.cif,-0.6726513,NaPd2Se5,3.4375,1.539835624344365
DiffCSP-gen,formula_NaLaS2_relaxed.cif,-0.0014096498,-1.0034692314608768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLaS2_relaxed.cif,-2.1163661,NaLaS2,6.0,0.0
DiffCSP-gen,formula_MnCuS4_relaxed.cif,0.002067618,-0.0419221718593355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCuS4_relaxed.cif,-0.6943023,MnCuS4,4.333333333333333,1.247219128924647
DiffCSP-gen,formula_NaCe2Mg_relaxed.cif,-0.00061002,-6.994539663555913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCe2Mg_relaxed.cif,0.14631498,NaCe2Mg,12.0,0.0
DiffCSP-gen,formula_NaSe_relaxed.cif,0.99920785,-0.0412143711510134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSe_relaxed.cif,-0.8872577,NaSe,3.5833333333333335,2.3964673074247345
DiffCSP-gen,formula_NbRh3_relaxed.cif,-0.0019020513,5.654017541256607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbRh3_relaxed.cif,-0.48751935,NbRh3,12.0,0.0
DiffCSP-gen,formula_Nb6NiSe7_relaxed.cif,0.0007383898,-9.542697946936753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb6NiSe7_relaxed.cif,-0.55220115,Nb6NiSe7,4.785714285714286,2.1104695289563082
DiffCSP-gen,formula_Nb2P3Pt11_relaxed.cif,-0.0014637411,-0.3422934897882215,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2P3Pt11_relaxed.cif,-0.49662036,Nb2P3Pt11,3.3125,2.567069097239106
DiffCSP-gen,formula_NbPt_relaxed.cif,-0.000112243,-7.758409201736448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbPt_relaxed.cif,-0.54439867,NbPt,12.0,0.0
DiffCSP-gen,formula_NaPdC3SO7_relaxed.cif,0.98735666,-0.2021531976280498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPdC3SO7_relaxed.cif,-1.1839927,NaPdC3SO7,1.6923076923076923,0.9910845174403942
DiffCSP-gen,formula_MnO2_relaxed.cif,-0.0022449046,9.316542115776941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnO2_relaxed.cif,-1.7505548,MnO2,4.0,1.4142135623730951
DiffCSP-gen,formula_NaLa6Ga2O11_relaxed.cif,0.99986243,-0.0603146146079226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLa6Ga2O11_relaxed.cif,-3.279838,NaLa6Ga2O11,3.05,1.7168284713389397
DiffCSP-gen,formula_NaLiVCr2O7_relaxed.cif,1.0002617,-0.1647687723796848,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiVCr2O7_relaxed.cif,-2.1672761,NaLiVCr2O7,3.1666666666666665,1.9075871903765993
DiffCSP-gen,formula_Na3Ca2Lu2Mg_relaxed.cif,-0.0015813783,-7.340123123497688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Ca2Lu2Mg_relaxed.cif,0.19646981,Na3Ca2Lu2Mg,10.625,0.8569568250501305
DiffCSP-gen,formula_Na2V2OF11_relaxed.cif,1.0019894,-1.4005815542863005,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2V2OF11_relaxed.cif,-2.8570383,Na2V2OF11,2.0,1.8027756377319946
DiffCSP-gen,formula_NaGaNO_relaxed.cif,0.99739254,-0.8984421722771427,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGaNO_relaxed.cif,-1.1211773,NaGaNO,4.5,1.5
DiffCSP-gen,formula_MnFe13B2_relaxed.cif,-0.00092368573,-0.0205295557908191,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnFe13B2_relaxed.cif,-0.04321821,MnFe13B2,3.3125,2.7321866242992994
DiffCSP-gen,formula_Nd2MgSn_relaxed.cif,0.00029330328,-0.527868488506501,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2MgSn_relaxed.cif,-0.4874738,Nd2MgSn,8.0,0.0
DiffCSP-gen,formula_MnGe15_relaxed.cif,-0.00010757148,-0.0339064161440767,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnGe15_relaxed.cif,0.085244924,MnGe15,4.8125,0.9499177595981665
DiffCSP-gen,formula_NaScBr6_relaxed.cif,0.9984741,-0.2257994740397947,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaScBr6_relaxed.cif,-1.7063534,NaScBr6,1.875,1.0532687216470449
DiffCSP-gen,formula_MoPd3_relaxed.cif,-0.00019746274,-1.1235450874382305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoPd3_relaxed.cif,-0.101716444,MoPd3,12.0,0.0
DiffCSP-gen,formula_Mn3O4_relaxed.cif,-0.001881972,-1.0176695136077176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3O4_relaxed.cif,-1.9859295,Mn3O4,3.4285714285714284,1.6781914463529615
DiffCSP-gen,formula_Mn2Te11_relaxed.cif,0.005314354,-0.0431083246812318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2Te11_relaxed.cif,-0.45667782,Mn2Te11,2.3846153846153846,1.5461347109416754
DiffCSP-gen,formula_MnAlSn3SbTe_relaxed.cif,0.0025899522,-0.2307410606826339,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAlSn3SbTe_relaxed.cif,-0.22238055,MnAlSn3SbTe,1.8571428571428572,1.7261494247992242
DiffCSP-gen,formula_NaH_relaxed.cif,0.9980433,-2.470854089148049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaH_relaxed.cif,-0.18857768,NaH,6.0,0.0
DiffCSP-gen,formula_Na2BiSbO6_relaxed.cif,1.0001148,-1.332743137682042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2BiSbO6_relaxed.cif,-1.7650509,Na2BiSbO6,3.0,1.5491933384829668
DiffCSP-gen,formula_MnZnGaPt3CS4_relaxed.cif,0.002878189,-1.569100732135204,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnZnGaPt3CS4_relaxed.cif,-0.5879513,MnZnGaPt3CS4,3.272727272727273,1.1354541815269816
DiffCSP-gen,formula_Na5B8N3_relaxed.cif,0.9994457,-0.0368479368278394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5B8N3_relaxed.cif,-0.4371323,Na5B8N3,3.066666666666667,1.3888444437333105
DiffCSP-gen,formula_MnSi2Rh_relaxed.cif,-0.0003830865,-1.84169747590595e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnSi2Rh_relaxed.cif,-0.54676867,MnSi2Rh,8.0,0.0
DiffCSP-gen,formula_MnAl4Cu2Si6Ni7_relaxed.cif,0.00029385835,-1.4674480715935254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAl4Cu2Si6Ni7_relaxed.cif,-0.44472396,MnAl4Cu2Si6Ni7,6.8,1.6911534525287764
DiffCSP-gen,formula_Na3Sc3NiO8_relaxed.cif,0.9544697,-0.2924523599552042,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Sc3NiO8_relaxed.cif,-2.6597815,Na3Sc3NiO8,3.2666666666666666,1.4360439485692011
DiffCSP-gen,formula_Na3Fe5SI3N4_relaxed.cif,-0.0009459704,-2.3949732769071226e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Fe5SI3N4_relaxed.cif,-0.39248288,Na3Fe5SI3N4,2.0625,0.5555121510822243
DiffCSP-gen,formula_NaLaYb2(PtO3)3_relaxed.cif,3.700331e-05,-0.231944294540297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLaYb2(PtO3)3_relaxed.cif,-2.200883,NaLaYb2(PtO3)3,2.9375,1.6381678027601445
DiffCSP-gen,formula_Na2CaAs5_relaxed.cif,1.0032015,-0.0420126977454585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CaAs5_relaxed.cif,-0.54794574,Na2CaAs5,3.6875,2.2836032383056386
DiffCSP-gen,formula_NbV3Fe2Co7P3Pd4_relaxed.cif,-0.0007144213,-0.0202582303958507,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbV3Fe2Co7P3Pd4_relaxed.cif,-0.40374708,NbV3Fe2Co7P3Pd4,4.3,2.7037011669191546
DiffCSP-gen,formula_NaZnCdPd_relaxed.cif,-0.0011307336,-1.7402665218007347,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaZnCdPd_relaxed.cif,-0.13430919,NaZnCdPd,8.0,0.0
DiffCSP-gen,formula_Nb4VAgS10_relaxed.cif,0.003167104,-0.0238166699871072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb4VAgS10_relaxed.cif,-1.2816615,Nb4VAgS10,4.25,1.25
DiffCSP-gen,formula_Mo3WSe2S7_relaxed.cif,0.12418506,-0.3697408184446663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo3WSe2S7_relaxed.cif,-1.0092466,Mo3WSe2S7,3.6153846153846154,1.7337581030130225
DiffCSP-gen,formula_NbNi2Pt_relaxed.cif,-0.00083047524,-1.6688408419217535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbNi2Pt_relaxed.cif,-0.45302784,NbNi2Pt,12.0,0.0
DiffCSP-gen,formula_Na2PrCoO4_relaxed.cif,1.0006636,-0.162052877347509,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2PrCoO4_relaxed.cif,-2.201688,Na2PrCoO4,2.875,1.6909686573085854
DiffCSP-gen,formula_NaLi4Cu4NiO10_relaxed.cif,-0.0007599741,-0.0608076286785201,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi4Cu4NiO10_relaxed.cif,-1.345407,NaLi4Cu4NiO10,3.55,1.023474474522936
DiffCSP-gen,formula_Mo2H5O9_relaxed.cif,1.0002719,-0.4874313012754033,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo2H5O9_relaxed.cif,-1.6055996,Mo2H5O9,1.6875,0.8454843286542927
DiffCSP-gen,formula_Na2OsO4_relaxed.cif,0.0016081929,-2.542848834750649,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2OsO4_relaxed.cif,-1.7842808,Na2OsO4,2.5714285714285716,1.5907898179514348
DiffCSP-gen,formula_Na4Li2Si2O7_relaxed.cif,1.0001061,-2.0308747812762804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4Li2Si2O7_relaxed.cif,-2.5850384,Na4Li2Si2O7,2.3333333333333335,1.1925695879998879
DiffCSP-gen,formula_Nd2BiO2_relaxed.cif,0.0019798614,-1.8486104959537784,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2BiO2_relaxed.cif,-2.8823056,Nd2BiO2,7.2,6.400000000000001
DiffCSP-gen,formula_Nd2InNi2Sn_relaxed.cif,0.00038626045,-1.11336601880511e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2InNi2Sn_relaxed.cif,-0.56197333,Nd2InNi2Sn,7.333333333333333,2.9249881291307074
DiffCSP-gen,formula_Na2V3FeN8_relaxed.cif,0.0056075677,-0.1365538990949978,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2V3FeN8_relaxed.cif,-0.47750613,Na2V3FeN8,2.857142857142857,0.989743318610787
DiffCSP-gen,formula_NaLiH_relaxed.cif,-0.0018505976,-0.165073913115359,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiH_relaxed.cif,-0.21873376,NaLiH,3.3333333333333335,0.9428090415820635
DiffCSP-gen,formula_MnP4W3_relaxed.cif,0.000592418,-1.3417724089202066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnP4W3_relaxed.cif,-0.42822555,MnP4W3,6.0,0.0
DiffCSP-gen,formula_NaTl3O_relaxed.cif,-0.0012353882,-6.783912260095047,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTl3O_relaxed.cif,-0.56858546,NaTl3O,4.0,4.0
DiffCSP-gen,formula_NaSrTe2_relaxed.cif,0.99996114,-0.4817700865857727,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSrTe2_relaxed.cif,-1.4797409,NaSrTe2,6.0,0.0
DiffCSP-gen,formula_NaBO3_relaxed.cif,0.9999523,-0.0898786933602906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaBO3_relaxed.cif,-1.8280419,NaBO3,2.0,0.6324555320336759
DiffCSP-gen,formula_MoWSeS3_relaxed.cif,0.0013476387,-0.2601628498011019,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoWSeS3_relaxed.cif,-0.9562504,MoWSeS3,3.5833333333333335,1.6562172428626494
DiffCSP-gen,formula_MnAlNi2_relaxed.cif,-0.00014064088,-1.836607329887183e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAlNi2_relaxed.cif,-0.41287285,MnAlNi2,8.0,0.0
DiffCSP-gen,formula_Na2Cu4BiSe7_relaxed.cif,1.0000255,-0.6710959563239187,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Cu4BiSe7_relaxed.cif,-0.5044898,Na2Cu4BiSe7,3.357142857142857,1.2309777099724346
DiffCSP-gen,formula_MnGe7S12_relaxed.cif,0.9996679,-0.2792191032630414,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnGe7S12_relaxed.cif,-0.76273286,MnGe7S12,2.55,1.0712142642814273
DiffCSP-gen,formula_Na2Ca2GdAgBiS5Br_relaxed.cif,0.9998119,-0.0667660857335459,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Ca2GdAgBiS5Br_relaxed.cif,-1.6508565,Na2Ca2GdAgBiS5Br,3.6923076923076925,1.3234346564680965
DiffCSP-gen,formula_NaMn2PO5_relaxed.cif,0.99990976,-0.8904565219793176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMn2PO5_relaxed.cif,-2.1924508,NaMn2PO5,2.5555555555555554,1.8324913891634047
DiffCSP-gen,formula_Na3Pt_relaxed.cif,-0.0034937263,-0.7294023941025457,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Pt_relaxed.cif,-0.13999942,Na3Pt,4.5,0.8660254037844386
DiffCSP-gen,formula_Na5ZnSn2N_relaxed.cif,-0.0017773248,-0.5220906570121108,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5ZnSn2N_relaxed.cif,-0.20886573,Na5ZnSn2N,3.7777777777777777,3.3259176771323924
DiffCSP-gen,formula_Nd_relaxed.cif,-0.00014435872,-0.0674978508333854,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd_relaxed.cif,0.014952257,Nd,12.0,0.0
DiffCSP-gen,formula_NbP_relaxed.cif,0.0005564578,-3.674762472079922,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbP_relaxed.cif,-0.8553678,NbP,6.0,0.0
DiffCSP-gen,formula_Mn2SiSnPd4_relaxed.cif,6.7062676e-05,-6.825400140587909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2SiSnPd4_relaxed.cif,-0.42251083,Mn2SiSnPd4,7.0,1.9364916731037085
DiffCSP-gen,formula_MnRh_relaxed.cif,-0.0030490495,-8.8490795566877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnRh_relaxed.cif,-0.1968799,MnRh,8.0,0.0
DiffCSP-gen,formula_NaV3O5_relaxed.cif,0.9979099,-0.4148397881838502,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaV3O5_relaxed.cif,-2.2726033,NaV3O5,2.888888888888889,0.8748897637790901
DiffCSP-gen,formula_Nd3NiSn8_relaxed.cif,0.0005991943,-0.5652700077424863,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3NiSn8_relaxed.cif,-0.5317446,Nd3NiSn8,5.666666666666667,2.9249881291307074
DiffCSP-gen,formula_Nd2YBi_relaxed.cif,-0.0012699589,-0.0590304005424438,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2YBi_relaxed.cif,-0.52792764,Nd2YBi,12.0,0.0
DiffCSP-gen,formula_Mn3AlB_relaxed.cif,-0.0017110705,-3.12608842473747e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3AlB_relaxed.cif,-0.3994755,Mn3AlB,4.8,3.919183588453085
DiffCSP-gen,formula_Na4LiFe2O7_relaxed.cif,0.99776113,-0.1706315717523425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4LiFe2O7_relaxed.cif,-1.6667963,Na4LiFe2O7,3.0,1.647508942095828
DiffCSP-gen,formula_Na3LuF6_relaxed.cif,1.0003856,-0.1397743550432702,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3LuF6_relaxed.cif,-3.6517699,Na3LuF6,3.6,1.7435595774162693
DiffCSP-gen,formula_MoW(SeS)2_relaxed.cif,0.7548548,-0.0475636511759032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoW(SeS)2_relaxed.cif,-1.0107415,MoW(SeS)2,4.0,1.4142135623730951
DiffCSP-gen,formula_NaSrFeWO6_relaxed.cif,0.9980508,-1.3209333924038682,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSrFeWO6_relaxed.cif,-2.348971,NaSrFeWO6,3.4,1.7435595774162693
DiffCSP-gen,formula_NaTaH3_relaxed.cif,-0.001703158,-2.344289731329088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTaH3_relaxed.cif,-0.17123349,NaTaH3,3.6,1.4966629547095767
DiffCSP-gen,formula_NaLiNbCdBi(OF)4_relaxed.cif,1.00092,-1.3733681657229406,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiNbCdBi(OF)4_relaxed.cif,-2.6480343,NaLiNbCdBi(OF)4,2.3076923076923075,1.2015768732164085
DiffCSP-gen,formula_Na2Cu2SiAs_relaxed.cif,0.5491302,-1.2527024665554985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Cu2SiAs_relaxed.cif,-0.22353505,Na2Cu2SiAs,6.0,4.242640687119285
DiffCSP-gen,formula_NaAlO3_relaxed.cif,0.99865496,1.1362448684937969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAlO3_relaxed.cif,-1.9945734,NaAlO3,3.2,1.6
DiffCSP-gen,formula_NaSrEu2_relaxed.cif,-0.0019634366,-3.7570352249314174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSrEu2_relaxed.cif,-0.0310456,NaSrEu2,8.0,0.0
DiffCSP-gen,formula_Na3CdCu5O11_relaxed.cif,0.00190112,-0.0366943971037443,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3CdCu5O11_relaxed.cif,-1.1211336,Na3CdCu5O11,2.7,1.1445523142259597
DiffCSP-gen,formula_Mn6CrFe4Co3_relaxed.cif,-0.0010525584,-7.231029617007474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn6CrFe4Co3_relaxed.cif,-0.0419458,Mn6CrFe4Co3,8.0,0.0
DiffCSP-gen,formula_Nd(GeRu)2_relaxed.cif,-0.00059143454,1.0819790451537365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd(GeRu)2_relaxed.cif,-0.6398403,Nd(GeRu)2,6.8,4.621688003316537
DiffCSP-gen,formula_Mn3C4O13_relaxed.cif,1.0008979,-0.2745792599064444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3C4O13_relaxed.cif,-1.7342097,Mn3C4O13,1.9,1.260952021291849
DiffCSP-gen,formula_Mn2Tl3Ga2S11_relaxed.cif,1.0016652,-0.0518478082687672,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2Tl3Ga2S11_relaxed.cif,-0.762377,Mn2Tl3Ga2S11,2.611111111111111,1.2082535094961968
DiffCSP-gen,formula_NaV(CuSe2)2_relaxed.cif,0.99958,-0.0919483458799559,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaV(CuSe2)2_relaxed.cif,-0.8447323,NaV(CuSe2)2,3.75,0.9682458365518543
DiffCSP-gen,formula_Na2MnV2Co(PO6)2_relaxed.cif,1.0005809,-0.1848675294494288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2MnV2Co(PO6)2_relaxed.cif,-2.4310093,Na2MnV2Co(PO6)2,2.3,1.8466185312619388
DiffCSP-gen,formula_NaTi(PtS3)2_relaxed.cif,0.9979123,-0.0867723619121699,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTi(PtS3)2_relaxed.cif,-1.0898739,NaTi(PtS3)2,3.9,1.374772708486752
DiffCSP-gen,formula_Nd2MgV(WO6)2_relaxed.cif,0.99958825,-1.7184417731636057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2MgV(WO6)2_relaxed.cif,-2.8525734,Nd2MgV(WO6)2,2.888888888888889,2.1314806770278754
DiffCSP-gen,formula_MnGa(BO3)4_relaxed.cif,0.9993899,-0.0581327412808475,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnGa(BO3)4_relaxed.cif,-2.0702343,MnGa(BO3)4,2.0,1.632993161855452
DiffCSP-gen,formula_Na2CeBrO2_relaxed.cif,0.004765436,-11.973584534311035,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CeBrO2_relaxed.cif,-2.0152826,Na2CeBrO2,4.0,1.632993161855452
DiffCSP-gen,formula_Na10SeO5_relaxed.cif,1.0004618,-3.0155287637470645,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na10SeO5_relaxed.cif,-1.3907666,Na10SeO5,3.875,1.4947825928876748
DiffCSP-gen,formula_Na5La4O7F2_relaxed.cif,1.0009615,-0.8932715404788633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5La4O7F2_relaxed.cif,-2.9878235,Na5La4O7F2,3.6666666666666665,0.7453559924999298
DiffCSP-gen,formula_Na3Mn2BrO4_relaxed.cif,0.9985453,-0.1201658790687749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Mn2BrO4_relaxed.cif,-1.8619684,Na3Mn2BrO4,3.1,1.044030650891055
DiffCSP-gen,formula_NaEu(SbO3)2_relaxed.cif,-0.00058437884,-9.985540570454464,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaEu(SbO3)2_relaxed.cif,-2.2992716,NaEu(SbO3)2,3.0,1.5491933384829668
DiffCSP-gen,formula_Na3CeHg2SeCl5_relaxed.cif,0.002340041,-0.800638939384537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3CeHg2SeCl5_relaxed.cif,-1.8205205,Na3CeHg2SeCl5,3.8333333333333335,2.9953667926019047
DiffCSP-gen,formula_Na2CoO4_relaxed.cif,0.99808824,-0.5109275032906455,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2CoO4_relaxed.cif,-1.2794688,Na2CoO4,2.857142857142857,2.4743582965269675
DiffCSP-gen,formula_Mn7AlO12_relaxed.cif,0.004780989,-0.3665595213958504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn7AlO12_relaxed.cif,-2.0877547,Mn7AlO12,3.6,0.9165151389911679
DiffCSP-gen,formula_Na6MgVF11_relaxed.cif,1.0013661,-0.1451453515449519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na6MgVF11_relaxed.cif,-3.1983342,Na6MgVF11,3.1052631578947367,2.074779299413371
DiffCSP-gen,formula_Na3Re2GeN2_relaxed.cif,-0.000118050724,-0.8760694605145092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Re2GeN2_relaxed.cif,-0.24544705,Na3Re2GeN2,2.75,0.4330127018922193
DiffCSP-gen,formula_NbN_relaxed.cif,0.0002098456,-3.361870197291436,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbN_relaxed.cif,-0.9142544,NbN,6.0,0.0
DiffCSP-gen,formula_Na5(CuO2)3_relaxed.cif,0.0019002594,-1.7589412746049882,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5(CuO2)3_relaxed.cif,-1.3684018,Na5(CuO2)3,2.642857142857143,0.8949974347244049
DiffCSP-gen,formula_Nd2Al4Ir3_relaxed.cif,0.00017555803,-1.0179422062362709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Al4Ir3_relaxed.cif,-0.9145875,Nd2Al4Ir3,6.444444444444445,4.621474298463427
DiffCSP-gen,formula_MnGa3CoCuNiPt11_relaxed.cif,-0.0013549738,-8.141133586079122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnGa3CoCuNiPt11_relaxed.cif,-0.35497117,MnGa3CoCuNiPt11,10.666666666666666,1.3743685418725535
DiffCSP-gen,formula_Na3LiAl2(AsO5)2_relaxed.cif,0.9994614,-1.0318345547800534,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3LiAl2(AsO5)2_relaxed.cif,-2.3959424,Na3LiAl2(AsO5)2,1.6666666666666667,1.1055415967851332
DiffCSP-gen,formula_Na2Li6TiVO10_relaxed.cif,0.9991796,-0.1652697007440998,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Li6TiVO10_relaxed.cif,-2.3336515,Na2Li6TiVO10,3.25,1.479019945774904
DiffCSP-gen,formula_NbSe2_relaxed.cif,0.001214385,-7.053041774677818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbSe2_relaxed.cif,-0.8801173,NbSe2,4.0,1.4142135623730951
DiffCSP-gen,formula_NaTh2Hg_relaxed.cif,0.0006582327,-6.982650820234464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTh2Hg_relaxed.cif,0.009572983,NaTh2Hg,8.25,1.920286436967152
DiffCSP-gen,formula_Mn4Co2Ge3H_relaxed.cif,-0.0004431829,-0.5513257781327912,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn4Co2Ge3H_relaxed.cif,-0.13494825,Mn4Co2Ge3H,4.8,3.3105890714493698
DiffCSP-gen,formula_NaMn2O4_relaxed.cif,0.998963,-2.1703654413165415e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMn2O4_relaxed.cif,-1.96979,NaMn2O4,3.7142857142857144,1.577908716741037
DiffCSP-gen,formula_NaC4_relaxed.cif,0.00028327107,-4.648288675595014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaC4_relaxed.cif,0.11419189,NaC4,5.6,5.2
DiffCSP-gen,formula_MnPO4_relaxed.cif,1.0002247,-0.4773367808002999,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnPO4_relaxed.cif,-2.3584971,MnPO4,2.0,1.4142135623730951
DiffCSP-gen,formula_Na2Tl_relaxed.cif,-0.0016481578,-0.5227359703022543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Tl_relaxed.cif,-0.08098798,Na2Tl,10.666666666666666,2.0548046676563256
DiffCSP-gen,formula_Nd2AlGa2Co2Cu3_relaxed.cif,-0.00042868406,-0.9631373674356538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2AlGa2Co2Cu3_relaxed.cif,-0.38186282,Nd2AlGa2Co2Cu3,7.0,4.560701700396552
DiffCSP-gen,formula_Mn3CdSe3S_relaxed.cif,0.9994142,-0.0275491266681688,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3CdSe3S_relaxed.cif,-0.7112303,Mn3CdSe3S,4.0,0.0
DiffCSP-gen,formula_NaGdZrTiO5_relaxed.cif,0.0005997196,-0.1013519137698148,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGdZrTiO5_relaxed.cif,-3.2765903,NaGdZrTiO5,4.0,2.449489742783178
DiffCSP-gen,formula_NF3_relaxed.cif,0.99978673,-0.901283305644982,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NF3_relaxed.cif,-0.74912894,NF3,1.5,0.8660254037844386
DiffCSP-gen,formula_MnAlCoF8_relaxed.cif,1.0005481,-0.0777116091117048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAlCoF8_relaxed.cif,-2.9746559,MnAlCoF8,2.0,1.044465935734187
DiffCSP-gen,formula_NbCo8B_relaxed.cif,-0.0011642165,-0.0852829972382273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbCo8B_relaxed.cif,-0.012363315,NbCo8B,4.8,3.9698866482558413
DiffCSP-gen,formula_Na2MgGa3P2_relaxed.cif,-0.0016421229,-0.1060830290745734,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2MgGa3P2_relaxed.cif,-0.3605848,Na2MgGa3P2,3.875,1.6909686573085854
DiffCSP-gen,formula_NbSiNi_relaxed.cif,6.031245e-05,-1.5281679691980969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbSiNi_relaxed.cif,-0.7171725,NbSiNi,6.333333333333333,3.299831645537222
DiffCSP-gen,formula_NaAg(Ge2O5)2_relaxed.cif,-0.0002543293,-0.1452228053229951,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAg(Ge2O5)2_relaxed.cif,-1.8302015,NaAg(Ge2O5)2,2.875,1.165922381636102
DiffCSP-gen,formula_Na4La4(AlPd)3_relaxed.cif,-0.00029723346,-0.0193702926878366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4La4(AlPd)3_relaxed.cif,-0.37836403,Na4La4(AlPd)3,2.9285714285714284,1.8308579454251857
DiffCSP-gen,formula_NbSnH3_relaxed.cif,-0.0014092028,-4.729005012799527,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbSnH3_relaxed.cif,-0.20015725,NbSnH3,4.2,3.8678159211627436
DiffCSP-gen,formula_Nb2SeS_relaxed.cif,0.00069289654,-0.1827882121425845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2SeS_relaxed.cif,-1.0937597,Nb2SeS,3.0,0.0
DiffCSP-gen,formula_NaWO4_relaxed.cif,0.9965805,-0.1120607631387211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaWO4_relaxed.cif,-1.7919946,NaWO4,2.1666666666666665,1.7716909687891085
DiffCSP-gen,formula_NaAsH_relaxed.cif,-0.0021360964,-3.353638235765657,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAsH_relaxed.cif,-0.19550106,NaAsH,4.0,4.242640687119285
DiffCSP-gen,formula_NaNiAs2_relaxed.cif,-0.0010556877,-0.7952603519470296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaNiAs2_relaxed.cif,-0.3957734,NaNiAs2,4.5,1.5
DiffCSP-gen,formula_Na11Si4P_relaxed.cif,0.007356845,-0.0124728260072527,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na11Si4P_relaxed.cif,-0.131214,Na11Si4P,2.25,0.82915619758885
DiffCSP-gen,formula_Na2SCl_relaxed.cif,0.99630284,-0.252677758276379,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2SCl_relaxed.cif,-1.5008167,Na2SCl,4.5,0.5
DiffCSP-gen,formula_Mn4O9F_relaxed.cif,-0.00013577193,-0.1358585172289833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn4O9F_relaxed.cif,-1.4605953,Mn4O9F,3.0714285714285716,1.4374722712498649
DiffCSP-gen,formula_NaZrV2CuPb(OF)5_relaxed.cif,1.0005492,-0.4722795790039182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaZrV2CuPb(OF)5_relaxed.cif,-2.7201626,NaZrV2CuPb(OF)5,2.375,1.4086784586980805
DiffCSP-gen,formula_NaUO2_relaxed.cif,-0.0016448051,-0.0196509744880762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaUO2_relaxed.cif,-2.5645397,NaUO2,6.0,0.0
DiffCSP-gen,formula_NaCdPbAu_relaxed.cif,-0.00269223,-1.1035547302169997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCdPbAu_relaxed.cif,-0.20151111,NaCdPbAu,12.0,0.0
DiffCSP-gen,formula_Na3O2_relaxed.cif,1.0013633,-1.4014268160192973,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3O2_relaxed.cif,-1.4218563,Na3O2,2.4,0.8
DiffCSP-gen,formula_NaCe2O3_relaxed.cif,0.0039749183,-3.331422500789391,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCe2O3_relaxed.cif,-2.9952705,NaCe2O3,4.0,1.0
DiffCSP-gen,formula_Na3MgPt3O8_relaxed.cif,0.9990784,-0.1353479328549105,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3MgPt3O8_relaxed.cif,-1.541713,Na3MgPt3O8,3.6,1.2
DiffCSP-gen,formula_Nd2CoSiGe_relaxed.cif,0.00026314333,-0.0549892103534092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2CoSiGe_relaxed.cif,-0.71779716,Nd2CoSiGe,4.7,2.8653097563788807
DiffCSP-gen,formula_MnP2_relaxed.cif,-0.0015138537,-1.172781156859814e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnP2_relaxed.cif,-0.45125234,MnP2,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_Nb3Ge11Pd2_relaxed.cif,9.223074e-05,-1.3840185685009216,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb3Ge11Pd2_relaxed.cif,-0.30780935,Nb3Ge11Pd2,5.0,1.9364916731037085
DiffCSP-gen,formula_NaLi4La2P3_relaxed.cif,0.0020962507,-1.348529298129199e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi4La2P3_relaxed.cif,-0.91386116,NaLi4La2P3,4.2,1.5033296378372907
DiffCSP-gen,formula_Na3CeScAgS6_relaxed.cif,1.0015959,-0.731293368755723,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3CeScAgS6_relaxed.cif,-1.6494695,Na3CeScAgS6,3.8333333333333335,1.863389981249825
DiffCSP-gen,formula_MnCd2Ni2MoO8_relaxed.cif,0.9995487,-0.0583488574958832,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCd2Ni2MoO8_relaxed.cif,-1.5516787,MnCd2Ni2MoO8,3.5,1.5923926292577109
DiffCSP-gen,formula_Nb2AlCrSe5_relaxed.cif,-0.00089144707,-0.136230585757939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2AlCrSe5_relaxed.cif,-0.73800457,Nb2AlCrSe5,3.888888888888889,2.131480677027875
DiffCSP-gen,formula_Na7Ga2Pd3Au_relaxed.cif,-0.0026974864,-5.7211775737137054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7Ga2Pd3Au_relaxed.cif,-0.27618,Na7Ga2Pd3Au,4.615384615384615,2.6757734047578596
DiffCSP-gen,formula_N4O5F6_relaxed.cif,0.99867177,-1.641207528509384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_N4O5F6_relaxed.cif,-0.90397286,N4O5F6,1.0666666666666667,0.24944382578492946
DiffCSP-gen,formula_MnAlCdS4_relaxed.cif,0.999282,-1.8430338950251586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAlCdS4_relaxed.cif,-1.0876193,MnAlCdS4,4.571428571428571,0.9035079029052514
DiffCSP-gen,formula_NaLa3Mn2FeRhO12_relaxed.cif,0.10142478,-0.020042994444013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLa3Mn2FeRhO12_relaxed.cif,-2.605973,NaLa3Mn2FeRhO12,3.5,1.91049731745428
DiffCSP-gen,formula_NaAg_relaxed.cif,-0.0023621619,-0.2038107155103417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAg_relaxed.cif,-0.07311684,NaAg,12.0,0.0
DiffCSP-gen,formula_Mn3GaH_relaxed.cif,-0.002542071,-1.0191609729170133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3GaH_relaxed.cif,-0.11335498,Mn3GaH,4.8,3.919183588453085
DiffCSP-gen,formula_NaGe4O9_relaxed.cif,0.9988291,-1.2230569196190997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGe4O9_relaxed.cif,-1.9528924,NaGe4O9,2.5714285714285716,1.1157499537009508
DiffCSP-gen,formula_NaLi4Mn(NiO4)2_relaxed.cif,-0.002062343,-0.2616334527392699,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi4Mn(NiO4)2_relaxed.cif,-1.5325264,NaLi4Mn(NiO4)2,4.0625,1.2975337182516684
DiffCSP-gen,formula_Mn3CoO5_relaxed.cif,0.3802316,-1.659058473008968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3CoO5_relaxed.cif,-1.7744982,Mn3CoO5,4.166666666666667,0.8975274678557507
DiffCSP-gen,formula_NaSm2Al2C5_relaxed.cif,0.0005281046,-0.1003837263878577,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSm2Al2C5_relaxed.cif,-0.13132457,NaSm2Al2C5,2.2,1.1661903789690602
DiffCSP-gen,formula_NbAl3(VCu)2_relaxed.cif,0.00013395771,-0.0487642494463313,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbAl3(VCu)2_relaxed.cif,-0.20889583,NbAl3(VCu)2,12.0,0.0
DiffCSP-gen,formula_Nd3Mg3FeBi2_relaxed.cif,-0.0012563653,-6.240571730092902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3Mg3FeBi2_relaxed.cif,-0.4229039,Nd3Mg3FeBi2,5.333333333333333,3.2998316455372216
DiffCSP-gen,formula_MnZn(IO4)2_relaxed.cif,0.9989414,-1.4568620480491363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnZn(IO4)2_relaxed.cif,-1.1410098,MnZn(IO4)2,2.0,1.224744871391589
DiffCSP-gen,formula_MnCr_relaxed.cif,-0.002713196,-3.625448910799453,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCr_relaxed.cif,0.05421713,MnCr,8.0,0.0
DiffCSP-gen,formula_NaPrTa2CdO2F9_relaxed.cif,0.9988824,-0.2927286413078682,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPrTa2CdO2F9_relaxed.cif,-3.3785448,NaPrTa2CdO2F9,2.0,1.8027756377319946
DiffCSP-gen,formula_NaFeAg4AsPb2S9_relaxed.cif,0.999527,-0.1335314786877771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaFeAg4AsPb2S9_relaxed.cif,-0.5983425,NaFeAg4AsPb2S9,2.4444444444444446,1.4989708403591155
DiffCSP-gen,formula_Na5B4PdO10_relaxed.cif,0.999503,-0.3628200646802568,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na5B4PdO10_relaxed.cif,-2.3336866,Na5B4PdO10,2.4,1.2
DiffCSP-gen,formula_MnNi5SnPd_relaxed.cif,0.0005617216,-1.1924043602872902e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnNi5SnPd_relaxed.cif,-0.18587601,MnNi5SnPd,12.0,0.0
DiffCSP-gen,formula_Mn3Al2Zn4(Ge3Au2)2_relaxed.cif,0.000190828,-2.6635703696793733,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Al2Zn4(Ge3Au2)2_relaxed.cif,0.018423542,Mn3Al2Zn4(Ge3Au2)2,9.631578947368421,2.0055325140271214
DiffCSP-gen,formula_Na3Li3Co2O9_relaxed.cif,1.0007346,-0.1622706459178893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Li3Co2O9_relaxed.cif,-1.5329504,Na3Li3Co2O9,2.5294117647058822,1.5384349212496495
DiffCSP-gen,formula_MnP2(AuO6)2_relaxed.cif,0.9966259,-0.1418577317624237,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnP2(AuO6)2_relaxed.cif,-1.4725201,MnP2(AuO6)2,2.235294117647059,1.5157763207911912
DiffCSP-gen,formula_Na3B4HO12_relaxed.cif,0.9990015,-0.6214111377267908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3B4HO12_relaxed.cif,-1.8698856,Na3B4HO12,1.95,1.2031209415515964
DiffCSP-gen,formula_MnSnO3_relaxed.cif,0.0026389547,-0.1837083106470653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnSnO3_relaxed.cif,-2.0242937,MnSnO3,4.4,1.0198039027185568
DiffCSP-gen,formula_Mn3InB_relaxed.cif,-0.0024432167,-1.731849051444598e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3InB_relaxed.cif,-0.17013235,Mn3InB,4.8,3.919183588453085
DiffCSP-gen,formula_NaAl5(Ag2O5)2_relaxed.cif,0.9997083,-0.042491663452716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAl5(Ag2O5)2_relaxed.cif,-2.334758,NaAl5(Ag2O5)2,2.65,0.9096702699330126
DiffCSP-gen,formula_NaPmInAu_relaxed.cif,-0.0015416294,-0.9119463750615128,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPmInAu_relaxed.cif,-0.44648132,NaPmInAu,8.0,0.0
DiffCSP-gen,formula_Na7ZrSi8_relaxed.cif,0.99901545,-0.0190654729257387,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7ZrSi8_relaxed.cif,-0.09079366,Na7ZrSi8,4.4375,2.4486922530199666
DiffCSP-gen,formula_NaSrMg2Sn2(BiO5)2_relaxed.cif,1.0001277,-0.0396509315998791,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSrMg2Sn2(BiO5)2_relaxed.cif,-2.2120419,NaSrMg2Sn2(BiO5)2,3.111111111111111,1.2422599874998832
DiffCSP-gen,formula_Na3MgO3_relaxed.cif,0.99932873,-0.0968673665646399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3MgO3_relaxed.cif,-1.8970532,Na3MgO3,2.4285714285714284,1.2936264483053452
DiffCSP-gen,formula_MnZnPt6_relaxed.cif,-0.0011683479,-4.0644652870806455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnZnPt6_relaxed.cif,-0.32652378,MnZnPt6,12.0,0.0
DiffCSP-gen,formula_Nd(GePd)2_relaxed.cif,0.00080981106,-5.021266549809255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd(GePd)2_relaxed.cif,-0.8212898,Nd(GePd)2,6.8,4.621688003316537
DiffCSP-gen,formula_Na2LiBeO3_relaxed.cif,1.0014654,-0.0495244782321893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2LiBeO3_relaxed.cif,-2.1152933,Na2LiBeO3,2.5714285714285716,1.3997084244475304
DiffCSP-gen,formula_NbTeS_relaxed.cif,0.0007511005,-0.1837602339650816,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbTeS_relaxed.cif,-1.0256159,NbTeS,3.0,0.0
DiffCSP-gen,formula_MnVMo_relaxed.cif,-0.0012976192,-0.0869631881234701,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnVMo_relaxed.cif,-0.11219542,MnVMo,8.0,0.0
DiffCSP-gen,formula_Nb2ZnGe4Pt3_relaxed.cif,0.00015633926,-0.8888577695701284,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2ZnGe4Pt3_relaxed.cif,-0.5200238,Nb2ZnGe4Pt3,5.5,1.3601470508735443
DiffCSP-gen,formula_Na2MgIn_relaxed.cif,-0.0014302358,-9.974383662402252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2MgIn_relaxed.cif,0.014928326,Na2MgIn,8.0,0.0
DiffCSP-gen,formula_Nd3(AlNi)2_relaxed.cif,-4.556775e-05,-0.6756538481900196,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3(AlNi)2_relaxed.cif,-0.4398735,Nd3(AlNi)2,3.857142857142857,2.8996833043120627
DiffCSP-gen,formula_Na2Nd3B3O10_relaxed.cif,1.0006663,-0.2291302685539065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Nd3B3O10_relaxed.cif,-3.2106872,Na2Nd3B3O10,2.6666666666666665,2.1343747458109497
DiffCSP-gen,formula_MnV5O7F5_relaxed.cif,1.0017002,-0.1352904026725206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnV5O7F5_relaxed.cif,-2.7226853,MnV5O7F5,3.3333333333333335,1.452966314513558
DiffCSP-gen,formula_MnSiRh_relaxed.cif,-0.0011666343,-7.393397920271712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnSiRh_relaxed.cif,-0.54219836,MnSiRh,5.0,1.4142135623730951
DiffCSP-gen,formula_NaCeO2_relaxed.cif,0.9983574,-1.066164881581294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCeO2_relaxed.cif,-3.0242178,NaCeO2,6.0,0.0
DiffCSP-gen,formula_Nd(NiGe)2_relaxed.cif,-8.238107e-05,-8.557109226892958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd(NiGe)2_relaxed.cif,-0.6903137,Nd(NiGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_Mn2V2O8F_relaxed.cif,0.99969983,-2.883839062993034e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2V2O8F_relaxed.cif,-2.0940871,Mn2V2O8F,2.4615384615384617,1.2162606385262995
DiffCSP-gen,formula_Na7Mn3O10_relaxed.cif,0.99790156,-0.0881294303995366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7Mn3O10_relaxed.cif,-1.8364128,Na7Mn3O10,2.95,1.6874537030686207
DiffCSP-gen,formula_NaPb3_relaxed.cif,-0.0015355311,-5.492709741207729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPb3_relaxed.cif,-0.09362712,NaPb3,12.0,0.0
DiffCSP-gen,formula_Nb3TlSe5_relaxed.cif,0.0010970607,-2.287734447413374,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb3TlSe5_relaxed.cif,-0.8689834,Nb3TlSe5,4.666666666666667,1.4907119849998598
DiffCSP-gen,formula_Na2V3S7_relaxed.cif,-0.001163654,-0.8563239979133247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2V3S7_relaxed.cif,-1.2794176,Na2V3S7,3.4166666666666665,1.70579079087156
DiffCSP-gen,formula_Na2Cd2TeAs3_relaxed.cif,-0.0023312718,-0.8516139752167207,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Cd2TeAs3_relaxed.cif,-0.35359895,Na2Cd2TeAs3,3.875,2.2043990110685496
DiffCSP-gen,formula_Na9CoSbO9_relaxed.cif,1.0004182,-0.0666054257494184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na9CoSbO9_relaxed.cif,-1.7279614,Na9CoSbO9,2.75,1.5771810295587503
DiffCSP-gen,formula_Na(NF4)3_relaxed.cif,0.99733996,-2.10047940785399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na(NF4)3_relaxed.cif,-1.0074902,Na(NF4)3,1.5625,0.998044963916957
DiffCSP-gen,formula_NaLiZn7Fe(O4F)2_relaxed.cif,0.99917364,-0.4838485738345059,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLiZn7Fe(O4F)2_relaxed.cif,-1.8801798,NaLiZn7Fe(O4F)2,3.25,0.6224949798994366
DiffCSP-gen,formula_NbVSe3S_relaxed.cif,0.000630226,-0.4142237198362337,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbVSe3S_relaxed.cif,-1.1355944,NbVSe3S,4.0,1.4142135623730951
DiffCSP-gen,formula_MnTeH3Se2O11_relaxed.cif,0.99907815,-0.971860105460931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnTeH3Se2O11_relaxed.cif,-1.2610186,MnTeH3Se2O11,1.7222222222222223,1.145307118227128
DiffCSP-gen,formula_Mn6Sn5Te4S5_relaxed.cif,0.0022498965,-0.804138887787889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn6Sn5Te4S5_relaxed.cif,-0.5761012,Mn6Sn5Te4S5,2.5,0.6708203932499369
DiffCSP-gen,formula_NaSmCd2P_relaxed.cif,0.00020997599,-0.0681931552173165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSmCd2P_relaxed.cif,-0.5465138,NaSmCd2P,4.1,1.972308292331602
DiffCSP-gen,formula_Mn3NbAlFe7Ni4_relaxed.cif,-0.00077344105,-0.0030585034222593,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3NbAlFe7Ni4_relaxed.cif,-0.14893295,Mn3NbAlFe7Ni4,8.5625,0.7043392293490403
DiffCSP-gen,formula_MnAs3HO11_relaxed.cif,0.99825156,-0.267805578957469,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAs3HO11_relaxed.cif,-1.4098685,MnAs3HO11,2.125,1.3169567191065923
DiffCSP-gen,formula_NbAlCo2_relaxed.cif,0.00030501932,-1.0549567778724333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbAlCo2_relaxed.cif,-0.4483343,NbAlCo2,8.0,0.0
DiffCSP-gen,formula_NaAsCl5_relaxed.cif,1.0008479,-0.1910838179600082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAsCl5_relaxed.cif,-1.3350157,NaAsCl5,1.8571428571428572,1.1866605518454392
DiffCSP-gen,formula_Na3H_relaxed.cif,-5.4724514e-05,-0.01932188560247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3H_relaxed.cif,-0.0929791,Na3H,2.5,1.5
DiffCSP-gen,formula_Na9Si2O9_relaxed.cif,0.999691,-0.1475378923441435,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na9Si2O9_relaxed.cif,-2.2753978,Na9Si2O9,2.55,1.3592277219068185
DiffCSP-gen,formula_MnCu3Sn5Se6Cl_relaxed.cif,0.0063199215,-0.7631911718882202,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCu3Sn5Se6Cl_relaxed.cif,-0.48932064,MnCu3Sn5Se6Cl,3.4375,1.3213984069916234
DiffCSP-gen,formula_NaSrZnCr4O7_relaxed.cif,0.99900067,-4.0339393928905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSrZnCr4O7_relaxed.cif,-2.0490754,NaSrZnCr4O7,3.2857142857142856,0.9583148474999098
DiffCSP-gen,formula_Nd3InO_relaxed.cif,0.0004564412,-9.087874692952485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3InO_relaxed.cif,-1.4911505,Nd3InO,4.8,3.919183588453085
DiffCSP-gen,formula_NaGa3_relaxed.cif,-0.0017218478,-0.8604433672349301,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGa3_relaxed.cif,-0.046074435,NaGa3,12.0,0.0
DiffCSP-gen,formula_MnS3_relaxed.cif,1.00208,-0.4765577128601926,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnS3_relaxed.cif,-0.75195634,MnS3,3.25,1.920286436967152
DiffCSP-gen,formula_NaLaOsO6_relaxed.cif,0.9989184,-0.3280308627537129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLaOsO6_relaxed.cif,-2.2474616,NaLaOsO6,2.6666666666666665,2.3570226039551585
DiffCSP-gen,formula_MnAlCuSnS4_relaxed.cif,0.0048874244,-0.895726004796863,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAlCuSnS4_relaxed.cif,-0.93130684,MnAlCuSnS4,3.5,0.5
DiffCSP-gen,formula_NaMgPd2_relaxed.cif,-0.00054820254,-0.4567080502333615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMgPd2_relaxed.cif,-0.4412215,NaMgPd2,8.0,0.0
DiffCSP-gen,formula_NaLi(W2O5)2_relaxed.cif,0.99843895,-0.1545069819586144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi(W2O5)2_relaxed.cif,-2.054231,NaLi(W2O5)2,2.75,1.1989578808281798
DiffCSP-gen,formula_NaPdCl6_relaxed.cif,1.0006046,-0.0253282987098783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaPdCl6_relaxed.cif,-1.0719298,NaPdCl6,2.25,2.165063509461097
DiffCSP-gen,formula_Mn3Ni11_relaxed.cif,0.00016773492,-0.5814185376568477,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Ni11_relaxed.cif,-0.0906797,Mn3Ni11,7.5,3.2237954561133595
DiffCSP-gen,formula_NaCrF4_relaxed.cif,1.0005848,-1.434730335254906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCrF4_relaxed.cif,-3.049631,NaCrF4,2.6666666666666665,1.7950549357115013
DiffCSP-gen,formula_Nd2SeSO2_relaxed.cif,0.99771833,-1.617262547468022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2SeSO2_relaxed.cif,-2.8613732,Nd2SeSO2,3.6666666666666665,1.247219128924647
DiffCSP-gen,formula_Na7FeO7_relaxed.cif,0.9994086,-0.0752052798265738,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7FeO7_relaxed.cif,-1.5628545,Na7FeO7,2.8666666666666667,1.7461067804945059
DiffCSP-gen,formula_NaNbCu2(NiO4)2_relaxed.cif,0.81688666,-0.080312784145874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaNbCu2(NiO4)2_relaxed.cif,-1.5607489,NaNbCu2(NiO4)2,3.357142857142857,1.3420210162897097
DiffCSP-gen,formula_NaMg_relaxed.cif,-0.0005819127,-2.165751116421605,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMg_relaxed.cif,0.104844004,NaMg,8.0,0.0
DiffCSP-gen,formula_MnTeSe_relaxed.cif,0.0019516125,-8.489327000570641e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnTeSe_relaxed.cif,-0.5360892,MnTeSe,4.0,1.4142135623730951
DiffCSP-gen,formula_Na7ClO_relaxed.cif,-0.00021870807,-1.7010656007844853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7ClO_relaxed.cif,-0.90503645,Na7ClO,2.0,1.8856180831641267
DiffCSP-gen,formula_NaIn3Br4_relaxed.cif,0.9968326,-0.292592824949563,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaIn3Br4_relaxed.cif,-1.2845037,NaIn3Br4,4.25,1.1989578808281798
DiffCSP-gen,formula_Na4LiMn2CoO8_relaxed.cif,0.41400975,-0.6293256942109972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4LiMn2CoO8_relaxed.cif,-1.8199618,Na4LiMn2CoO8,3.125,1.7275343701356567
DiffCSP-gen,formula_Na2LiSc2CuO6_relaxed.cif,1.0025866,-0.2488340915673253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2LiSc2CuO6_relaxed.cif,-2.602137,Na2LiSc2CuO6,3.4166666666666665,1.440968038815882
DiffCSP-gen,formula_Mn3AlC_relaxed.cif,-0.0016270541,-1.929411969909401e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3AlC_relaxed.cif,-0.19813226,Mn3AlC,4.8,3.919183588453085
DiffCSP-gen,formula_NaLi2Sn5_relaxed.cif,0.0007291585,-0.1594461582923088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi2Sn5_relaxed.cif,-0.21310517,NaLi2Sn5,12.0,0.0
DiffCSP-gen,formula_Na3Ti2FeN5Cl_relaxed.cif,-0.0010355562,-0.9155750783457642,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Ti2FeN5Cl_relaxed.cif,-1.0880154,Na3Ti2FeN5Cl,2.5833333333333335,1.8911342863183696
DiffCSP-gen,formula_Na3TiFe2AsO9_relaxed.cif,0.9988836,-0.6199595186882245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3TiFe2AsO9_relaxed.cif,-2.1625488,Na3TiFe2AsO9,2.5625,1.2231491119238078
DiffCSP-gen,formula_NaScSe2_relaxed.cif,1.0015662,-1.0690828451816025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaScSe2_relaxed.cif,-1.7290432,NaScSe2,4.5,1.5
DiffCSP-gen,formula_Mn3Si(Ni5Sn)2_relaxed.cif,0.0004892647,-0.0186874877945744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3Si(Ni5Sn)2_relaxed.cif,-0.21991447,Mn3Si(Ni5Sn)2,7.875,2.057759704144291
DiffCSP-gen,formula_NaSe19_relaxed.cif,0.9973924,-0.3608986878241181,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSe19_relaxed.cif,-0.49657887,NaSe19,2.0,1.0
DiffCSP-gen,formula_Na2ZrZn2CuO6_relaxed.cif,0.0009344518,-0.2327865664342411,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2ZrZn2CuO6_relaxed.cif,-2.0321796,Na2ZrZn2CuO6,3.5,0.7637626158259734
DiffCSP-gen,formula_NbCd2I9_relaxed.cif,0.48227888,-3.682296531756403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbCd2I9_relaxed.cif,-0.33001614,NbCd2I9,4.75,1.920286436967152
DiffCSP-gen,formula_NaHfAsS_relaxed.cif,1.0019368,-0.0944735252375017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaHfAsS_relaxed.cif,-1.3303713,NaHfAsS,4.5,1.5
DiffCSP-gen,formula_NaTl3_relaxed.cif,-0.0002053976,-0.4096522938385424,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaTl3_relaxed.cif,-0.07856583,NaTl3,12.0,0.0
DiffCSP-gen,formula_MoO3_relaxed.cif,0.99831426,-2.4549665334736166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoO3_relaxed.cif,-1.977485,MoO3,2.0,1.224744871391589
DiffCSP-gen,formula_Na3H2C3O8_relaxed.cif,0.99989855,-3.666796589180921,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3H2C3O8_relaxed.cif,-1.8737985,Na3H2C3O8,1.875,1.4086784586980805
DiffCSP-gen,formula_NaLi4ZrReOsO12_relaxed.cif,0.9985521,-0.436200973467239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi4ZrReOsO12_relaxed.cif,-2.1668146,NaLi4ZrReOsO12,2.2,1.2489995996796797
DiffCSP-gen,formula_NaBi2SbO6_relaxed.cif,0.9993566,-0.8756600742757797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaBi2SbO6_relaxed.cif,-1.7705914,NaBi2SbO6,3.0,1.7888543819998317
DiffCSP-gen,formula_NbC_relaxed.cif,0.00073768944,-1.969806094604652e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbC_relaxed.cif,-0.46559414,NbC,6.0,0.0
DiffCSP-gen,formula_Na3Fe3(CoO5)2_relaxed.cif,0.99757814,-0.1380445682583692,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Fe3(CoO5)2_relaxed.cif,-1.5656992,Na3Fe3(CoO5)2,2.888888888888889,1.0999438818457405
DiffCSP-gen,formula_Mn9O11_relaxed.cif,0.32299298,-1.5295268422839854,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn9O11_relaxed.cif,-1.8711736,Mn9O11,3.95,1.243985530462473
DiffCSP-gen,formula_NaCr3O8_relaxed.cif,1.0005457,-0.639638393787437,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCr3O8_relaxed.cif,-1.6745384,NaCr3O8,2.5,1.707825127659933
DiffCSP-gen,formula_Mn5Ga4HgO10_relaxed.cif,1.0007466,-0.4070970877896173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn5Ga4HgO10_relaxed.cif,-1.8436835,Mn5Ga4HgO10,2.65,1.49248115565993
DiffCSP-gen,formula_NaMnCoO4_relaxed.cif,5.8654696e-05,-1.392065463948256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaMnCoO4_relaxed.cif,-1.7138951,NaMnCoO4,4.285714285714286,1.4846149779161808
DiffCSP-gen,formula_MnZnGa5S8_relaxed.cif,0.99868083,-0.2720097407787941,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnZnGa5S8_relaxed.cif,-0.9724257,MnZnGa5S8,3.1333333333333333,0.8055363982396382
DiffCSP-gen,formula_Na2Al2TeO7_relaxed.cif,1.0001392,-0.3009862853833585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2Al2TeO7_relaxed.cif,-2.4434917,Na2Al2TeO7,3.1666666666666665,1.2801909579781015
DiffCSP-gen,formula_Nb2GaMo3(Se2S3)2_relaxed.cif,-0.13816884,-0.5434953619363551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2GaMo3(Se2S3)2_relaxed.cif,-1.1367841,Nb2GaMo3(Se2S3)2,3.75,1.299038105676658
DiffCSP-gen,formula_NbTeMo2W2SeS5_relaxed.cif,-0.007747356,-0.1420400560105188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbTeMo2W2SeS5_relaxed.cif,-0.81821847,NbTeMo2W2SeS5,3.4166666666666665,1.6562172428626494
DiffCSP-gen,formula_NaLi3GeO5_relaxed.cif,1.0007241,-0.1301239260525641,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi3GeO5_relaxed.cif,-1.9996973,NaLi3GeO5,3.95,1.2031209415515967
DiffCSP-gen,formula_Nb2AlSi2IrPdAu_relaxed.cif,0.0010827109,-0.0280283755515936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2AlSi2IrPdAu_relaxed.cif,-0.61378443,Nb2AlSi2IrPdAu,7.75,2.7271780286589284
DiffCSP-gen,formula_NaLi2H9O4_relaxed.cif,0.9995011,-0.1563783935506333,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaLi2H9O4_relaxed.cif,-1.2366294,NaLi2H9O4,1.6875,0.9164298936634487
DiffCSP-gen,formula_MnO_relaxed.cif,0.99778473,-2.31592492685168e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnO_relaxed.cif,-1.9702446,MnO,6.0,0.0
DiffCSP-gen,formula_NbCoSn2GeBiPtRh2_relaxed.cif,0.00040030107,-0.0587151610260276,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbCoSn2GeBiPtRh2_relaxed.cif,-0.34298256,NbCoSn2GeBiPtRh2,4.555555555555555,2.9855619650098673
DiffCSP-gen,formula_Na2LiCuAsC_relaxed.cif,0.01089352,-0.7847281987349171,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2LiCuAsC_relaxed.cif,0.14337772,Na2LiCuAsC,3.6666666666666665,2.3570226039551585
DiffCSP-gen,formula_Nb(Co2Sn3)3_relaxed.cif,0.0012430735,-0.7093809493636279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb(Co2Sn3)3_relaxed.cif,-0.07198636,Nb(Co2Sn3)3,5.375,2.54644359843292
DiffCSP-gen,formula_Mn2V2GaPOsPt_relaxed.cif,-0.00083619356,-0.6443395979546535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2V2GaPOsPt_relaxed.cif,-0.47782755,Mn2V2GaPOsPt,6.375,2.4462982238476156
DiffCSP-gen,formula_MnBe2Rh_relaxed.cif,-0.0027788803,-1.3977612176830397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnBe2Rh_relaxed.cif,-0.4137423,MnBe2Rh,8.0,0.0
DiffCSP-gen,formula_Na6HC3N10_relaxed.cif,1.0009454,-1.5194906015914518,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na6HC3N10_relaxed.cif,-0.43239287,Na6HC3N10,2.05,1.5960889699512368
DiffCSP-gen,formula_MnFeRu2_relaxed.cif,-0.0019468926,-2.5459112349482687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnFeRu2_relaxed.cif,-0.05742103,MnFeRu2,8.0,0.0
DiffCSP-gen,formula_Na3BiO4_relaxed.cif,1.0012802,-2.278146167552866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3BiO4_relaxed.cif,-1.7252071,Na3BiO4,3.5,1.8027756377319946
DiffCSP-gen,formula_NaIn2TePbSe_relaxed.cif,0.99563766,-0.3587734436241363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaIn2TePbSe_relaxed.cif,-0.65295357,NaIn2TePbSe,4.333333333333333,0.4714045207910317
DiffCSP-gen,formula_NbTe3Mo4(SeS)2_relaxed.cif,-0.0002371557,-2.8162468263651914,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbTe3Mo4(SeS)2_relaxed.cif,-0.72474515,NbTe3Mo4(SeS)2,3.75,1.299038105676658
DiffCSP-gen,formula_Na2MnGa4Cu(SeS)4_relaxed.cif,0.99912405,-2.265662519113361,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2MnGa4Cu(SeS)4_relaxed.cif,-0.98266673,Na2MnGa4Cu(SeS)4,3.0625,1.0288798520721456
DiffCSP-gen,formula_MoSe2_relaxed.cif,0.61849666,-3.760850673499994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MoSe2_relaxed.cif,-0.9583138,MoSe2,4.0,1.4142135623730951
DiffCSP-gen,formula_Mn4FeO5_relaxed.cif,0.7901503,-1.3223744512140148,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn4FeO5_relaxed.cif,-1.8719375,Mn4FeO5,6.0,0.0
DiffCSP-gen,formula_Na4VSnO8_relaxed.cif,0.99860895,-0.2048567539998745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4VSnO8_relaxed.cif,-1.8099543,Na4VSnO8,2.642857142857143,1.673624930551426
DiffCSP-gen,formula_NaUO4_relaxed.cif,1.0018432,-1.287651260757428,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaUO4_relaxed.cif,-3.0455205,NaUO4,2.3333333333333335,1.699673171197595
DiffCSP-gen,formula_Na3AlCu(GeO4)2_relaxed.cif,0.9976573,-0.3246672410156302,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3AlCu(GeO4)2_relaxed.cif,-2.20482,Na3AlCu(GeO4)2,2.8,1.1661903789690602
DiffCSP-gen,formula_NaGeAu2_relaxed.cif,-0.00025697052,-0.6904331586713526,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaGeAu2_relaxed.cif,-0.13332145,NaGeAu2,8.0,0.0
DiffCSP-gen,formula_Nd(CuSi)2_relaxed.cif,-0.00023395568,-1.0882859917732898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd(CuSi)2_relaxed.cif,-0.5860002,Nd(CuSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_Mn2V2FeB7W_relaxed.cif,-8.91909e-05,-0.110987647809677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn2V2FeB7W_relaxed.cif,-0.5685208,Mn2V2FeB7W,4.538461538461538,2.762813076318149
DiffCSP-gen,formula_Na2AlAu3_relaxed.cif,-0.002029907,-8.700810633564434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2AlAu3_relaxed.cif,-0.38388312,Na2AlAu3,4.0,1.4142135623730951
DiffCSP-gen,formula_Mn7O9_relaxed.cif,-0.00023280084,-4.832836471891434,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn7O9_relaxed.cif,-1.9033085,Mn7O9,3.5,1.0606601717798212
DiffCSP-gen,formula_Na2V2O5_relaxed.cif,0.9998214,-1.2599191577138051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2V2O5_relaxed.cif,-2.3536985,Na2V2O5,2.2222222222222223,1.1331154474650633
DiffCSP-gen,formula_Na3Cr(InPd2)2_relaxed.cif,-0.0011190027,-9.631571815628554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Cr(InPd2)2_relaxed.cif,-0.21649067,Na3Cr(InPd2)2,7.8,1.2489995996796797
DiffCSP-gen,formula_NaCuS2_relaxed.cif,0.0024689771,-0.068187734394711,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCuS2_relaxed.cif,-0.8044294,NaCuS2,3.625,1.79843682124227
DiffCSP-gen,formula_MnAg_relaxed.cif,-0.0017523915,-1.005646633374244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAg_relaxed.cif,0.4278811,MnAg,8.0,0.0
DiffCSP-gen,formula_MnAlReIr_relaxed.cif,-0.0016819909,-7.290561910801189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnAlReIr_relaxed.cif,-0.35028717,MnAlReIr,8.0,0.0
DiffCSP-gen,formula_Na2TlGaSCl_relaxed.cif,0.99645793,-0.0229618918493215,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na2TlGaSCl_relaxed.cif,-1.1926556,Na2TlGaSCl,3.0,1.0
DiffCSP-gen,formula_Nd2InTc3_relaxed.cif,0.00090464205,-7.279159792326324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2InTc3_relaxed.cif,-0.1133167,Nd2InTc3,5.666666666666667,4.027681991198191
DiffCSP-gen,formula_NbRu3_relaxed.cif,-0.0018064007,-1.0340144642700281e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbRu3_relaxed.cif,-0.18331726,NbRu3,12.0,0.0
DiffCSP-gen,formula_Nb2Ni7Sn3_relaxed.cif,0.00020819157,-0.0307633264294646,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb2Ni7Sn3_relaxed.cif,-0.22921877,Nb2Ni7Sn3,8.0,2.3804761428476167
DiffCSP-gen,formula_Mo2H2C3O13_relaxed.cif,0.99831295,-0.2333263557946462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mo2H2C3O13_relaxed.cif,-1.7482406,Mo2H2C3O13,1.45,0.8645808232895292
DiffCSP-gen,formula_NaVO2_relaxed.cif,0.1525245,-0.4533996381338913,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaVO2_relaxed.cif,-2.3007145,NaVO2,4.5,1.5
DiffCSP-gen,formula_MnZnFeSn_relaxed.cif,-0.001150351,-0.2669924017743389,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnZnFeSn_relaxed.cif,0.095436275,MnZnFeSn,12.0,0.0
DiffCSP-gen,formula_MnGa3Cu2_relaxed.cif,-0.0011074059,-1.54112501415679,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnGa3Cu2_relaxed.cif,-0.058917627,MnGa3Cu2,8.0,0.0
DiffCSP-gen,formula_NaSr3Ti2V2O12_relaxed.cif,0.9975145,-0.8765820516244242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaSr3Ti2V2O12_relaxed.cif,-3.0965552,NaSr3Ti2V2O12,3.3,3.5085609585697664
DiffCSP-gen,formula_Mn3ZnPd3(NO)3_relaxed.cif,-0.0009061955,-0.0541257117069113,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn3ZnPd3(NO)3_relaxed.cif,-0.5430903,Mn3ZnPd3(NO)3,3.769230769230769,0.9730085108210399
DiffCSP-gen,formula_Mn5NiO2F7_relaxed.cif,1.0004646,-0.97256670159683,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn5NiO2F7_relaxed.cif,-2.489671,Mn5NiO2F7,3.6,1.3063945294843617
DiffCSP-gen,formula_Mn8Ge5_relaxed.cif,-0.001756087,-0.0897054670079132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Mn8Ge5_relaxed.cif,0.007884622,Mn8Ge5,6.6923076923076925,1.3234346564680965
DiffCSP-gen,formula_MnVO3_relaxed.cif,1.0001726,-0.1410780610254346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnVO3_relaxed.cif,-2.3111172,MnVO3,3.0,1.0954451150103321
DiffCSP-gen,formula_Na4Ga4O9_relaxed.cif,0.99890316,-0.1505806807528752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4Ga4O9_relaxed.cif,-2.0215542,Na4Ga4O9,2.8823529411764706,1.2779741754353195
DiffCSP-gen,formula_Nb(TlSe)2_relaxed.cif,-0.0009949021,-0.4711287440741373,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb(TlSe)2_relaxed.cif,-0.5639899,Nb(TlSe)2,4.0,1.7888543819998317
DiffCSP-gen,formula_Nd2MgAlH6_relaxed.cif,0.0030031241,-1.1654775352784883,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2MgAlH6_relaxed.cif,-0.569537,Nd2MgAlH6,2.2,1.6
DiffCSP-gen,formula_Na4LiV2ClO6_relaxed.cif,0.99820375,-1.0196954885301612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na4LiV2ClO6_relaxed.cif,-2.28921,Na4LiV2ClO6,2.2142857142857144,1.0126747770541304
DiffCSP-gen,formula_Nd2Al3CSe_relaxed.cif,0.0012417436,-2.8905534755812714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2Al3CSe_relaxed.cif,-0.67003715,Nd2Al3CSe,3.857142857142857,1.3552618543578767
DiffCSP-gen,formula_Nd3YGe4_relaxed.cif,-9.4249845e-05,-1.9847815964734616,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd3YGe4_relaxed.cif,-0.7132454,Nd3YGe4,12.0,0.0
DiffCSP-gen,formula_NaAg3PO4_relaxed.cif,0.9983139,-0.0773270479707186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaAg3PO4_relaxed.cif,-1.6534792,NaAg3PO4,1.8333333333333333,1.1666666666666667
DiffCSP-gen,formula_Nb3MoWS9_relaxed.cif,-0.00032174215,-0.4506599991752184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nb3MoWS9_relaxed.cif,-1.2789118,Nb3MoWS9,4.285714285714286,1.4846149779161806
DiffCSP-gen,formula_MnSiNiGe_relaxed.cif,-0.0003703758,-3.0956502732552225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnSiNiGe_relaxed.cif,-0.29981005,MnSiNiGe,12.0,0.0
DiffCSP-gen,formula_NaH11O7_relaxed.cif,0.9986112,-0.5471667432364068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaH11O7_relaxed.cif,-1.2532941,NaH11O7,1.5263157894736843,0.8187552203212657
DiffCSP-gen,formula_NaY4CoO8_relaxed.cif,1.0021253,-0.2409765433588138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaY4CoO8_relaxed.cif,-3.2326918,NaY4CoO8,3.7142857142857144,2.0152479970951265
DiffCSP-gen,formula_Na7NiAs12_relaxed.cif,-0.0009502955,-0.0229776379132268,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7NiAs12_relaxed.cif,-0.35120746,Na7NiAs12,3.35,1.388344337691482
DiffCSP-gen,formula_MnBeVGe_relaxed.cif,-0.0015176386,-1.1935666631238626,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnBeVGe_relaxed.cif,-0.14561266,MnBeVGe,8.0,0.0
DiffCSP-gen,formula_Nd2HoAl9P4_relaxed.cif,-8.0652535e-05,-0.0398990614564976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Nd2HoAl9P4_relaxed.cif,-0.6369052,Nd2HoAl9P4,2.875,0.7806247497997998
DiffCSP-gen,formula_NaCu6O7_relaxed.cif,-0.00040889904,-0.0376885153334156,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NaCu6O7_relaxed.cif,-1.0164247,NaCu6O7,3.142857142857143,0.6388765649999398
DiffCSP-gen,formula_MnCd(SnPd2)2_relaxed.cif,0.00029662251,-5.638554281927818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_MnCd(SnPd2)2_relaxed.cif,-0.4304247,MnCd(SnPd2)2,7.875,0.33071891388307384
DiffCSP-gen,formula_Na7V2O9_relaxed.cif,0.9988097,-0.2962783939588321,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na7V2O9_relaxed.cif,-2.1894054,Na7V2O9,2.7222222222222223,1.6263645742560497
DiffCSP-gen,formula_Na3Rh5Se11_relaxed.cif,0.0010692328,-0.129133293820217,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_Na3Rh5Se11_relaxed.cif,-0.78051627,Na3Rh5Se11,3.6842105263157894,1.3397812696166163
DiffCSP-gen,formula_NbO2_relaxed.cif,0.0025467724,-0.1963415284144164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part1/formula_NbO2_relaxed.cif,-2.8665454,NbO2,3.3333333333333335,1.247219128924647
DiffCSP-gen,formula_Li2P2OF8_relaxed.cif,1.0002564,-1.2472429950990696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2P2OF8_relaxed.cif,-2.9282901,Li2P2OF8,2.0,1.3008872711759818
DiffCSP-gen,formula_Li4Cu(BiO3)2_relaxed.cif,0.0010234974,-1.502868009217634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Cu(BiO3)2_relaxed.cif,-1.6856334,Li4Cu(BiO3)2,3.0,1.0377490433255416
DiffCSP-gen,formula_Li3N_relaxed.cif,0.9950905,-0.1883188515587092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3N_relaxed.cif,-0.41544592,Li3N,4.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Li2TlAg_relaxed.cif,-0.0023683906,-1.354083297706259e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TlAg_relaxed.cif,-0.24228466,Li2TlAg,8.0,0.0
DiffCSP-gen,formula_Li5W3O10_relaxed.cif,0.9973917,-0.2214402968931347,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5W3O10_relaxed.cif,-2.2574544,Li5W3O10,3.2222222222222223,1.227262335243029
DiffCSP-gen,formula_Li3Ho(CuO2)2_relaxed.cif,0.9996604,-0.0960210643665675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ho(CuO2)2_relaxed.cif,-2.0780213,Li3Ho(CuO2)2,2.6,1.2
DiffCSP-gen,formula_Li2In3Cu_relaxed.cif,-0.0025662705,-1.1883487434831108,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2In3Cu_relaxed.cif,-0.19313261,Li2In3Cu,10.0,2.0
DiffCSP-gen,formula_LaPrAlIn_relaxed.cif,-0.00027058274,-6.600864283508952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaPrAlIn_relaxed.cif,-0.41955695,LaPrAlIn,8.0,0.0
DiffCSP-gen,formula_Li6SbO6_relaxed.cif,1.0005751,-0.1661790767855237,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6SbO6_relaxed.cif,-2.1569026,Li6SbO6,3.769230769230769,1.0490908997681427
DiffCSP-gen,formula_Li2Sb6AsIO10_relaxed.cif,0.99800134,-0.6064438902520983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Sb6AsIO10_relaxed.cif,-1.6878337,Li2Sb6AsIO10,2.15,0.6538348415311012
DiffCSP-gen,formula_Li3Fe4NiO8_relaxed.cif,0.9985858,-0.0898132619344244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe4NiO8_relaxed.cif,-1.8867745,Li3Fe4NiO8,5.875,0.33071891388307384
DiffCSP-gen,formula_Li2P4O9F_relaxed.cif,1.0018574,-2.796601925418324,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2P4O9F_relaxed.cif,-2.5788593,Li2P4O9F,1.875,0.7806247497997998
DiffCSP-gen,formula_LaSbI6_relaxed.cif,0.9997833,-0.1699429535368992,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSbI6_relaxed.cif,-1.19643,LaSbI6,2.75,1.6393596310755
DiffCSP-gen,formula_Li3V2F12_relaxed.cif,1.0014242,-1.282663640481162,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V2F12_relaxed.cif,-3.059834,Li3V2F12,2.7058823529411766,1.807328411263202
DiffCSP-gen,formula_Li2CuF4_relaxed.cif,1.0008222,-0.5316014064845762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CuF4_relaxed.cif,-2.5671945,Li2CuF4,4.0,1.0690449676496976
DiffCSP-gen,formula_Li2SmMnSi4_relaxed.cif,-0.00041528046,-0.0541499439802534,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2SmMnSi4_relaxed.cif,-0.45250297,Li2SmMnSi4,6.0,1.5
DiffCSP-gen,formula_Li3Co2O5_relaxed.cif,0.99904287,-13.136917168158718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Co2O5_relaxed.cif,-1.6742861,Li3Co2O5,3.25,1.4448183276799889
DiffCSP-gen,formula_Li5Si2PO12_relaxed.cif,0.9984478,-0.9613081589761012,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Si2PO12_relaxed.cif,-2.2211275,Li5Si2PO12,1.75,0.8874119674649424
DiffCSP-gen,formula_Li2Mn3CrO4_relaxed.cif,0.004242923,-2.334170331158316,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn3CrO4_relaxed.cif,-1.7548857,Li2Mn3CrO4,4.5,1.5
DiffCSP-gen,formula_Li4CoAg2Se7_relaxed.cif,0.996305,-0.0365615548366258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4CoAg2Se7_relaxed.cif,-0.77850103,Li4CoAg2Se7,3.5,1.2392393980641052
DiffCSP-gen,formula_Li2Co3SnF12_relaxed.cif,1.0016112,-0.2420391927694464,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Co3SnF12_relaxed.cif,-2.6328008,Li2Co3SnF12,2.8333333333333335,1.0671873729054748
DiffCSP-gen,formula_Li2Ti2SiO7_relaxed.cif,1.0002428,-1.6263745225530324,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ti2SiO7_relaxed.cif,-3.146929,Li2Ti2SiO7,2.0,1.1547005383792515
DiffCSP-gen,formula_Li2MgMn5CoO11_relaxed.cif,0.9990686,-0.0926229640051277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgMn5CoO11_relaxed.cif,-2.0176456,Li2MgMn5CoO11,3.8,0.7483314773547883
DiffCSP-gen,formula_Li2P4NO9_relaxed.cif,1.0018756,-5.945412401423058,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2P4NO9_relaxed.cif,-2.1244023,Li2P4NO9,2.3125,1.1575161985907585
DiffCSP-gen,formula_Li2Fe5(OF2)4_relaxed.cif,1.0008854,-1.1023776447842286,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe5(OF2)4_relaxed.cif,-2.4730952,Li2Fe5(OF2)4,3.3157894736842106,1.1263649767911945
DiffCSP-gen,formula_Li4YCuAs3O11_relaxed.cif,0.9985646,-0.6484299448913523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4YCuAs3O11_relaxed.cif,-2.1616225,Li4YCuAs3O11,2.25,1.479019945774904
DiffCSP-gen,formula_Li2CeO2_relaxed.cif,-0.0020776019,-0.5344243254414881,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CeO2_relaxed.cif,-2.4492648,Li2CeO2,3.0,1.0954451150103321
DiffCSP-gen,formula_Li11MnO8_relaxed.cif,0.99809515,-1.2682807004826948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li11MnO8_relaxed.cif,-1.9967839,Li11MnO8,3.75,1.5451537140362444
DiffCSP-gen,formula_Li5Eu5(ErSi3)2_relaxed.cif,0.00057536364,-0.4319113376587322,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Eu5(ErSi3)2_relaxed.cif,-0.469426,Li5Eu5(ErSi3)2,3.9444444444444446,1.5801625170364324
DiffCSP-gen,formula_Li(HgP2)3_relaxed.cif,1.0005505,-0.1400158917101008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(HgP2)3_relaxed.cif,-0.015410364,Li(HgP2)3,2.5,0.9219544457292888
DiffCSP-gen,formula_Li6SnSb5Pt4_relaxed.cif,-0.0024467781,-0.0119832161606081,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6SnSb5Pt4_relaxed.cif,-0.70712316,Li6SnSb5Pt4,8.5,2.9154759474226504
DiffCSP-gen,formula_Li2YbSb_relaxed.cif,0.5496111,-1.549138785624084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2YbSb_relaxed.cif,-0.77493584,Li2YbSb,8.0,0.0
DiffCSP-gen,formula_Li6Mn2CoBiO10_relaxed.cif,0.9990879,-1.2032169885478614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6Mn2CoBiO10_relaxed.cif,-1.9463363,Li6Mn2CoBiO10,3.9,1.2206555615733703
DiffCSP-gen,formula_LiBr_relaxed.cif,0.99830294,-1.000113007021087e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBr_relaxed.cif,-1.5677426,LiBr,6.0,0.0
DiffCSP-gen,formula_Li5TiV2O8_relaxed.cif,0.99896884,-0.0724292849346706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TiV2O8_relaxed.cif,-2.6516073,Li5TiV2O8,4.875,1.6909686573085854
DiffCSP-gen,formula_Li5Fe4O11_relaxed.cif,0.00027787685,-0.1270710048166679,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe4O11_relaxed.cif,-1.7430928,Li5Fe4O11,3.85,0.852936105461599
DiffCSP-gen,formula_Li3Mn5O9_relaxed.cif,0.9961021,-0.8013973823149343,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn5O9_relaxed.cif,-2.0494802,Li3Mn5O9,3.8823529411764706,0.7578881603955956
DiffCSP-gen,formula_LiAs3F15_relaxed.cif,1.0015496,-0.9096466017668564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAs3F15_relaxed.cif,-2.4854906,LiAs3F15,1.631578947368421,1.4220269564322414
DiffCSP-gen,formula_Li2SnPd_relaxed.cif,0.00051765144,-7.867120851909472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2SnPd_relaxed.cif,-0.56807107,Li2SnPd,8.0,0.0
DiffCSP-gen,formula_Li4Fe4O7_relaxed.cif,0.99686253,-0.0688631267862155,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Fe4O7_relaxed.cif,-1.9534544,Li4Fe4O7,4.4,1.4047538337136984
DiffCSP-gen,formula_Li4WO4_relaxed.cif,0.9971204,-0.3909758814905056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4WO4_relaxed.cif,-2.1094902,Li4WO4,3.5,0.8333333333333334
DiffCSP-gen,formula_Li5Fe7O8_relaxed.cif,0.00012418255,-0.3412870440182716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe7O8_relaxed.cif,-1.6506022,Li5Fe7O8,3.85,1.1521718621802912
DiffCSP-gen,formula_Li3Cu2Ag2F11_relaxed.cif,0.001524426,-0.4960284766725889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Cu2Ag2F11_relaxed.cif,-2.09681,Li3Cu2Ag2F11,2.9444444444444446,1.3111581912451051
DiffCSP-gen,formula_Li9MnO6_relaxed.cif,0.9985621,-0.572476021498802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9MnO6_relaxed.cif,-2.0090811,Li9MnO6,3.875,1.165922381636102
DiffCSP-gen,formula_Li7Al(FeO5)2_relaxed.cif,0.99482274,-5.091573996630991,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Al(FeO5)2_relaxed.cif,-2.0877616,Li7Al(FeO5)2,4.1,1.5459624833740306
DiffCSP-gen,formula_Li3V(InCl4)2_relaxed.cif,1.0010036,-0.1269907534209572,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V(InCl4)2_relaxed.cif,-1.6911681,Li3V(InCl4)2,3.0,1.2535663410560174
DiffCSP-gen,formula_Li4Mn2CrO7_relaxed.cif,0.99869275,-0.1016581896681558,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Mn2CrO7_relaxed.cif,-2.1772747,Li4Mn2CrO7,3.857142857142857,0.832993127835043
DiffCSP-gen,formula_Li2V3Ni3O10_relaxed.cif,1.0003008,-0.0827634128899984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V3Ni3O10_relaxed.cif,-1.9605247,Li2V3Ni3O10,3.611111111111111,1.736499956454198
DiffCSP-gen,formula_Li2MnV4O13_relaxed.cif,0.99961114,-0.950200385748212,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnV4O13_relaxed.cif,-2.2378867,Li2MnV4O13,2.35,1.3518505834595775
DiffCSP-gen,formula_LiBS2_relaxed.cif,0.99882317,-0.1515728016903772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBS2_relaxed.cif,-1.1132374,LiBS2,2.3125,0.9164298936634487
DiffCSP-gen,formula_LaY2Nb3AsO13_relaxed.cif,1.000689,-0.6072791684829917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaY2Nb3AsO13_relaxed.cif,-3.2193596,LaY2Nb3AsO13,2.35,1.4585952145814822
DiffCSP-gen,formula_LaS_relaxed.cif,-0.0012599044,-9.371165258902301e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaS_relaxed.cif,-2.4168,LaS,6.0,0.0
DiffCSP-gen,formula_Li4Mn3CoO8_relaxed.cif,0.9985453,-2.5538328012986856e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Mn3CoO8_relaxed.cif,-2.0568,Li4Mn3CoO8,4.0,0.8660254037844386
DiffCSP-gen,formula_Li6NbO7_relaxed.cif,0.99773645,-1.3673783193543685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6NbO7_relaxed.cif,-2.2613087,Li6NbO7,3.357142857142857,1.171515676204052
DiffCSP-gen,formula_Li6Ge3O11_relaxed.cif,0.99880683,-1.3511169935018223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6Ge3O11_relaxed.cif,-1.9663792,Li6Ge3O11,2.55,0.9733961166965892
DiffCSP-gen,formula_Li4ZnCuSbAs2O11_relaxed.cif,0.99842477,-1.2064381455358486,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4ZnCuSbAs2O11_relaxed.cif,-1.9048823,Li4ZnCuSbAs2O11,2.9,1.0908712114635715
DiffCSP-gen,formula_LaSn3Pd_relaxed.cif,0.0004217662,-0.8522437061944749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSn3Pd_relaxed.cif,-0.6418746,LaSn3Pd,4.6,4.409081537009721
DiffCSP-gen,formula_Li2TiZn2Pt_relaxed.cif,-0.0023717321,-0.7606897688989658,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TiZn2Pt_relaxed.cif,-0.4187809,Li2TiZn2Pt,7.5,4.645786621588784
DiffCSP-gen,formula_Li3Co2P2O11_relaxed.cif,1.0001652,-1.1037251004175164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Co2P2O11_relaxed.cif,-2.007468,Li3Co2P2O11,1.8333333333333333,1.2583057392117916
DiffCSP-gen,formula_Li3TiWOF7_relaxed.cif,1.0003965,-0.1666068489511807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3TiWOF7_relaxed.cif,-3.057116,Li3TiWOF7,2.769230769230769,1.4225570776082255
DiffCSP-gen,formula_Li3Fe3F10_relaxed.cif,1.0013716,-0.2500197987326128,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe3F10_relaxed.cif,-2.8998165,Li3Fe3F10,3.375,1.3635890143294642
DiffCSP-gen,formula_Li2Cu3Sn2S5_relaxed.cif,1.0013626,-0.0624096978580183,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Cu3Sn2S5_relaxed.cif,-0.7956004,Li2Cu3Sn2S5,3.0,0.5773502691896257
DiffCSP-gen,formula_Li5ZrFeNi2O9_relaxed.cif,0.99833417,-0.1141549025069336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5ZrFeNi2O9_relaxed.cif,-2.0853465,Li5ZrFeNi2O9,4.555555555555555,1.2120791238484128
DiffCSP-gen,formula_Li3Al(GeO3)4_relaxed.cif,0.9990349,-2.643572156358232,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Al(GeO3)4_relaxed.cif,-2.263046,Li3Al(GeO3)4,2.9,1.445683229480096
DiffCSP-gen,formula_LiAgCl_relaxed.cif,0.99808943,-1.102683868499009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAgCl_relaxed.cif,-1.1877716,LiAgCl,4.5,1.5
DiffCSP-gen,formula_Li2URe2O9_relaxed.cif,0.00094211847,-2.154421769043715e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2URe2O9_relaxed.cif,-2.5508401,Li2URe2O9,3.142857142857143,1.3014905113063284
DiffCSP-gen,formula_Li10SiGe3_relaxed.cif,-0.0011612661,-0.9519980266375472,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li10SiGe3_relaxed.cif,-0.3073765,Li10SiGe3,6.285714285714286,3.410667538946663
DiffCSP-gen,formula_Li2Fe3O8_relaxed.cif,-0.0024753883,-1.7701572903415845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe3O8_relaxed.cif,-1.5336741,Li2Fe3O8,4.153846153846154,1.2307692307692306
DiffCSP-gen,formula_Li5MnCrTeO8_relaxed.cif,0.99980104,-1.7905046721250872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5MnCrTeO8_relaxed.cif,-2.1241026,Li5MnCrTeO8,3.9375,1.71277370075559
DiffCSP-gen,formula_LiAl2FeAg2SbO11_relaxed.cif,0.99985063,-0.1231043653623865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAl2FeAg2SbO11_relaxed.cif,-1.6924918,LiAl2FeAg2SbO11,3.111111111111111,1.1967032904743342
DiffCSP-gen,formula_Li2P5O13_relaxed.cif,0.9995507,-0.1412821306873003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2P5O13_relaxed.cif,-2.5133998,Li2P5O13,2.0,0.9486832980505138
DiffCSP-gen,formula_Li5Ge3O8_relaxed.cif,0.99797785,-11.101376830103757,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Ge3O8_relaxed.cif,-2.278208,Li5Ge3O8,2.75,1.0307764064044151
DiffCSP-gen,formula_Li2HgBr3Cl4_relaxed.cif,0.9975662,-1.7947536659666126,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2HgBr3Cl4_relaxed.cif,-1.2302916,Li2HgBr3Cl4,2.3,0.7810249675906654
DiffCSP-gen,formula_LaYbAgSb_relaxed.cif,-0.0012416542,-0.0662667971777653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaYbAgSb_relaxed.cif,-0.8751764,LaYbAgSb,6.0,0.0
DiffCSP-gen,formula_Li2AuSeO2_relaxed.cif,1.004683,-0.5635198396600223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2AuSeO2_relaxed.cif,-1.3240246,Li2AuSeO2,4.0,1.0
DiffCSP-gen,formula_Li2Cd3SnO8_relaxed.cif,0.5521121,-0.8171394912206473,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Cd3SnO8_relaxed.cif,-1.5607475,Li2Cd3SnO8,2.9285714285714284,1.486332289048915
DiffCSP-gen,formula_Li2VCdO4_relaxed.cif,0.99847317,-0.3028518969637837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2VCdO4_relaxed.cif,-2.1960742,Li2VCdO4,2.75,1.299038105676658
DiffCSP-gen,formula_Li2Cu3PtSe8_relaxed.cif,0.865909,-8.559998167555439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Cu3PtSe8_relaxed.cif,-0.6665263,Li2Cu3PtSe8,3.4285714285714284,0.9793792286287206
DiffCSP-gen,formula_Li6CdF8_relaxed.cif,0.9992286,-0.3618006982874033,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6CdF8_relaxed.cif,-2.964904,Li6CdF8,4.066666666666666,1.2892719737209146
DiffCSP-gen,formula_Li2Mn5O7_relaxed.cif,0.00025713444,-0.7564634428671498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn5O7_relaxed.cif,-2.0130498,Li2Mn5O7,5.285714285714286,0.7953949089757174
DiffCSP-gen,formula_Li5Fe2CoO7F3_relaxed.cif,0.99888504,-0.0899323362911025,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe2CoO7F3_relaxed.cif,-2.0848334,Li5Fe2CoO7F3,3.2777777777777777,1.6601725330537707
DiffCSP-gen,formula_Li3V2O7_relaxed.cif,0.99990964,-1.085736091572182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V2O7_relaxed.cif,-2.3564065,Li3V2O7,2.25,1.1636866703140785
DiffCSP-gen,formula_Li2V4CuO9F2_relaxed.cif,1.000622,-0.3370153282471234,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V4CuO9F2_relaxed.cif,-2.4183626,Li2V4CuO9F2,2.3333333333333335,1.0540925533894596
DiffCSP-gen,formula_Li4NiB5O2_relaxed.cif,-0.0012542866,-7.459270561499812,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4NiB5O2_relaxed.cif,-1.0050136,Li4NiB5O2,3.0,2.5495097567963922
DiffCSP-gen,formula_Li3(CdS2)2_relaxed.cif,0.0007778853,-0.8320121557441983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3(CdS2)2_relaxed.cif,-1.1312779,Li3(CdS2)2,5.111111111111111,0.9938079899999065
DiffCSP-gen,formula_Li3P4O13_relaxed.cif,1.0004646,-0.7075443138694238,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3P4O13_relaxed.cif,-2.4255636,Li3P4O13,2.15,1.3143439428094914
DiffCSP-gen,formula_Li2InPt_relaxed.cif,-0.0029532798,-1.347019957755086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2InPt_relaxed.cif,-0.547352,Li2InPt,8.0,0.0
DiffCSP-gen,formula_Li3Zr2Fe3(CoSi3)2_relaxed.cif,0.000739187,-1.3011680651127977,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Zr2Fe3(CoSi3)2_relaxed.cif,-0.50132203,Li3Zr2Fe3(CoSi3)2,6.3125,2.171369095755026
DiffCSP-gen,formula_Li5SnSbS2O11_relaxed.cif,0.99853814,-1.0591158526131794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5SnSbS2O11_relaxed.cif,-2.1219492,Li5SnSbS2O11,2.15,1.3143439428094914
DiffCSP-gen,formula_LiCa2Tl_relaxed.cif,-0.002051562,2.6656617777233623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCa2Tl_relaxed.cif,-0.25142625,LiCa2Tl,8.0,0.0
DiffCSP-gen,formula_LiCd(SiO4)2_relaxed.cif,0.99872196,-0.0836438780663611,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCd(SiO4)2_relaxed.cif,-1.6545297,LiCd(SiO4)2,1.75,1.0897247358851685
DiffCSP-gen,formula_Li2TlCd_relaxed.cif,-0.0031125695,-1.2349060535960818e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TlCd_relaxed.cif,-0.23604186,Li2TlCd,8.0,0.0
DiffCSP-gen,formula_LiAgSn2_relaxed.cif,0.0014767274,-1.2702820842794098,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAgSn2_relaxed.cif,-0.20728463,LiAgSn2,8.0,0.0
DiffCSP-gen,formula_LiCd2Fe_relaxed.cif,-0.003317684,-1.1777891720007533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCd2Fe_relaxed.cif,0.08380884,LiCd2Fe,8.0,0.0
DiffCSP-gen,formula_Li2InSn_relaxed.cif,-0.0006143525,-1.442031358259928e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2InSn_relaxed.cif,-0.3117568,Li2InSn,8.0,0.0
DiffCSP-gen,formula_Li(FeS2)2_relaxed.cif,0.0006573945,-1.6102840621051616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(FeS2)2_relaxed.cif,-0.8090141,Li(FeS2)2,4.785714285714286,0.9394961741404219
DiffCSP-gen,formula_LaTh(Sb2Au)2_relaxed.cif,-0.0009949803,-3.1835024575135267e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTh(Sb2Au)2_relaxed.cif,-0.8037524,LaTh(Sb2Au)2,7.0,3.3166247903554
DiffCSP-gen,formula_Li5TiP2O_relaxed.cif,0.0022582635,-2.39501410058834,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TiP2O_relaxed.cif,-1.1709648,Li5TiP2O,3.888888888888889,2.5579698740491863
DiffCSP-gen,formula_Li2CuGeCl4_relaxed.cif,0.9983609,-2.7532684741440527,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CuGeCl4_relaxed.cif,-1.4575033,Li2CuGeCl4,3.0,1.118033988749895
DiffCSP-gen,formula_Li3Mn2FeO6_relaxed.cif,0.0020199828,-0.2306256479783478,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn2FeO6_relaxed.cif,-2.0806978,Li3Mn2FeO6,4.833333333333333,0.6871842709362768
DiffCSP-gen,formula_Li5Fe(SiO4)2_relaxed.cif,0.9986857,-0.1840153643093407,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe(SiO4)2_relaxed.cif,-2.6750345,Li5Fe(SiO4)2,2.375,1.4086784586980805
DiffCSP-gen,formula_Li6VCuWO11_relaxed.cif,0.9984889,-0.8425850920361674,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6VCuWO11_relaxed.cif,-2.0310378,Li6VCuWO11,2.55,1.2031209415515964
DiffCSP-gen,formula_Li3MnOF3_relaxed.cif,0.99901783,-1.033622757806648,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MnOF3_relaxed.cif,-2.7413502,Li3MnOF3,3.5625,1.27322179921646
DiffCSP-gen,formula_Li2MnAl5O12_relaxed.cif,0.9998212,-0.0803715753609855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnAl5O12_relaxed.cif,-2.6951323,Li2MnAl5O12,3.8,1.2884098726725126
DiffCSP-gen,formula_Li4N3_relaxed.cif,0.998804,-3.834263988469967,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4N3_relaxed.cif,-0.36127216,Li4N3,2.4285714285714284,1.2936264483053452
DiffCSP-gen,formula_Li3Ni4O7_relaxed.cif,-0.00016039982,-0.8625079390842484,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ni4O7_relaxed.cif,-1.3076714,Li3Ni4O7,5.714285714285714,0.6998542122237652
DiffCSP-gen,formula_Li2InCuS4_relaxed.cif,0.004794173,-2.056268097708035,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2InCuS4_relaxed.cif,-1.0254003,Li2InCuS4,4.25,1.0897247358851685
DiffCSP-gen,formula_Li3Mn3(PtO4)2_relaxed.cif,0.9991145,-0.1575358120135861,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn3(PtO4)2_relaxed.cif,-1.7202954,Li3Mn3(PtO4)2,4.0,0.7071067811865476
DiffCSP-gen,formula_Li2Cu5O7F4_relaxed.cif,0.99928594,-0.0317752543532017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Cu5O7F4_relaxed.cif,-1.4208596,Li2Cu5O7F4,2.9444444444444446,1.0258991840344103
DiffCSP-gen,formula_Li11Mg4TiZn3Ru_relaxed.cif,-0.0013347007,-3.628360367641793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li11Mg4TiZn3Ru_relaxed.cif,-0.04856929,Li11Mg4TiZn3Ru,9.8,1.5684387141358123
DiffCSP-gen,formula_Li5Co2CuMoO9F2_relaxed.cif,1.0000398,-0.2818983841364669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Co2CuMoO9F2_relaxed.cif,-1.9283316,Li5Co2CuMoO9F2,2.65,1.107925990308017
DiffCSP-gen,formula_LaZn_relaxed.cif,-0.0010707565,-5.733005044130965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZn_relaxed.cif,-0.2960227,LaZn,8.0,0.0
DiffCSP-gen,formula_Li3AlVCoO7F_relaxed.cif,0.99865305,-1.8327109769635244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3AlVCoO7F_relaxed.cif,-2.278853,Li3AlVCoO7F,3.142857142857143,1.355261854357877
DiffCSP-gen,formula_Li3Mn6O4F7_relaxed.cif,1.0005672,-0.6298054749590599,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn6O4F7_relaxed.cif,-2.5466008,Li3Mn6O4F7,3.45,1.116915395184434
DiffCSP-gen,formula_LiCa2Cu_relaxed.cif,-0.0024564266,-1.2947658990476762e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCa2Cu_relaxed.cif,-0.044297814,LiCa2Cu,8.0,0.0
DiffCSP-gen,formula_Li5Pb2O2F5_relaxed.cif,0.9992198,-0.32274641686553,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Pb2O2F5_relaxed.cif,-2.5694153,Li5Pb2O2F5,2.857142857142857,0.7423074889580902
DiffCSP-gen,formula_Li5MgSn2_relaxed.cif,-2.0150095e-05,-0.2295060941051188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5MgSn2_relaxed.cif,-0.19159311,Li5MgSn2,8.25,2.9047375096555625
DiffCSP-gen,formula_Li2Se2OF9_relaxed.cif,1.0002651,-1.696113614163148,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Se2OF9_relaxed.cif,-2.3203993,Li2Se2OF9,2.2142857142857144,1.0126747770541304
DiffCSP-gen,formula_Li3O2_relaxed.cif,0.99866045,-2.45787609478908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3O2_relaxed.cif,-1.865597,Li3O2,3.6,1.2000000000000002
DiffCSP-gen,formula_LaSi3Ni2Pt_relaxed.cif,-3.1594187e-05,-0.0779548766174172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSi3Ni2Pt_relaxed.cif,-0.77381265,LaSi3Ni2Pt,5.142857142857143,3.270149469217028
DiffCSP-gen,formula_Li3MnGa5O11_relaxed.cif,0.9976618,-1.446168148490995,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MnGa5O11_relaxed.cif,-2.2000694,Li3MnGa5O11,3.35,1.107925990308017
DiffCSP-gen,formula_Li2PtO2_relaxed.cif,0.9969846,-2.976270860630725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2PtO2_relaxed.cif,-1.5769901,Li2PtO2,3.0,1.0954451150103321
DiffCSP-gen,formula_Li2Co6O11F_relaxed.cif,0.014020398,-0.1490858086937476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Co6O11F_relaxed.cif,-1.4439267,Li2Co6O11F,4.0,1.0488088481701516
DiffCSP-gen,formula_Li9Cr2O9_relaxed.cif,0.9967264,-0.1078034494022523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9Cr2O9_relaxed.cif,-2.104071,Li9Cr2O9,2.8,1.2884098726725126
DiffCSP-gen,formula_Li4NiO5_relaxed.cif,-0.0017377883,-1.8872111699676088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4NiO5_relaxed.cif,-1.4984745,Li4NiO5,4.8,1.5362291495737217
DiffCSP-gen,formula_Li4MgFe(SnO4)2_relaxed.cif,1.000041,-1.8720876922469312,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4MgFe(SnO4)2_relaxed.cif,-2.2137167,Li4MgFe(SnO4)2,4.3125,1.3095204274848102
DiffCSP-gen,formula_LiAlVFe4O11_relaxed.cif,0.9982636,-0.3423571013716809,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlVFe4O11_relaxed.cif,-2.0083623,LiAlVFe4O11,3.2777777777777777,1.145307118227128
DiffCSP-gen,formula_Li2MnFe(RhO4)2_relaxed.cif,0.9990239,-0.0556411459862659,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnFe(RhO4)2_relaxed.cif,-1.6684514,Li2MnFe(RhO4)2,4.285714285714286,1.1605769149479943
DiffCSP-gen,formula_Li3Ti2Cu3O8_relaxed.cif,0.006697938,-0.0496632036890033,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ti2Cu3O8_relaxed.cif,-2.16242,Li3Ti2Cu3O8,4.25,1.0307764064044151
DiffCSP-gen,formula_Li2Fe5PdO11_relaxed.cif,0.0069774464,-0.0790666376786407,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe5PdO11_relaxed.cif,-1.6182967,Li2Fe5PdO11,3.4210526315789473,1.183918092547578
DiffCSP-gen,formula_Li2S_relaxed.cif,-0.00085543096,-0.4155211973748761,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2S_relaxed.cif,-1.290085,Li2S,4.0,1.4142135623730951
DiffCSP-gen,formula_Li2CoWO5_relaxed.cif,0.9994477,-1.562485553248512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CoWO5_relaxed.cif,-2.047199,Li2CoWO5,3.2222222222222223,1.1331154474650633
DiffCSP-gen,formula_LiAgSb3OF14_relaxed.cif,1.0026981,-0.90190943361868,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAgSb3OF14_relaxed.cif,-2.5211184,LiAgSb3OF14,2.4,1.8275666882497061
DiffCSP-gen,formula_Li2CeV2F13_relaxed.cif,1.0010318,-0.3086304950079654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CeV2F13_relaxed.cif,-3.3984692,Li2CeV2F13,2.5,1.536590742882148
DiffCSP-gen,formula_Li(AlCl2)4_relaxed.cif,0.99851835,-0.3346029359195129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(AlCl2)4_relaxed.cif,-1.8427857,Li(AlCl2)4,1.9230769230769231,1.2686478848054341
DiffCSP-gen,formula_Li2V4BiO13_relaxed.cif,0.9999988,-0.6623328047355566,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V4BiO13_relaxed.cif,-2.2505918,Li2V4BiO13,1.95,1.116915395184434
DiffCSP-gen,formula_LiAgSnF5_relaxed.cif,1.0020314,-0.6329252613288715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAgSnF5_relaxed.cif,-2.4764953,LiAgSnF5,2.625,1.653594569415369
DiffCSP-gen,formula_Li3Mn4O7_relaxed.cif,0.99932957,-1.0033953752869542,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn4O7_relaxed.cif,-1.9760449,Li3Mn4O7,3.2142857142857144,1.0126747770541304
DiffCSP-gen,formula_Li3Mn2NbCoNiO8_relaxed.cif,0.99950826,-0.0233860835374358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn2NbCoNiO8_relaxed.cif,-1.9911269,Li3Mn2NbCoNiO8,3.75,1.5612494995995996
DiffCSP-gen,formula_LaUSbTe4_relaxed.cif,0.00041391328,-0.085656870299762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaUSbTe4_relaxed.cif,-1.314089,LaUSbTe4,4.142857142857143,1.6413036132965795
DiffCSP-gen,formula_Li5FeB8_relaxed.cif,-0.0006629005,-0.1738922376273993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5FeB8_relaxed.cif,-0.19601232,Li5FeB8,4.357142857142857,1.9859198249225491
DiffCSP-gen,formula_Li6SnF9_relaxed.cif,0.9988098,-12.264979379182668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6SnF9_relaxed.cif,-3.0112634,Li6SnF9,3.625,0.9270248108869579
DiffCSP-gen,formula_LaTh2CuPt3NO8_relaxed.cif,0.0001312755,-3.744103348373936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTh2CuPt3NO8_relaxed.cif,-2.3634787,LaTh2CuPt3NO8,3.0625,1.5599979967935855
DiffCSP-gen,formula_LiC5O13_relaxed.cif,0.9990089,-1.067403783736163,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiC5O13_relaxed.cif,-1.2898421,LiC5O13,1.3157894736842106,0.5668594533825794
DiffCSP-gen,formula_Li2Mg3H_relaxed.cif,9.807944e-05,-1.3618243007643505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mg3H_relaxed.cif,-0.10300106,Li2Mg3H,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_Li2PO4_relaxed.cif,1.0003818,-0.6747368613223963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2PO4_relaxed.cif,-2.4910228,Li2PO4,2.142857142857143,1.355261854357877
DiffCSP-gen,formula_Li2YInSe4_relaxed.cif,0.9979,-0.0294951593762581,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2YInSe4_relaxed.cif,-1.2905706,Li2YInSe4,6.0,0.0
DiffCSP-gen,formula_Li3TeAs2HO9_relaxed.cif,0.9995713,-0.9126948761173655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3TeAs2HO9_relaxed.cif,-1.870452,Li3TeAs2HO9,2.0625,1.1439378261076953
DiffCSP-gen,formula_Li3Gd3AgS7_relaxed.cif,1.0001324,-0.3460131210121947,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Gd3AgS7_relaxed.cif,-1.8844656,Li3Gd3AgS7,4.071428571428571,1.4374722712498647
DiffCSP-gen,formula_Li5V2O3F8_relaxed.cif,1.0001553,-0.1184971757883992,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5V2O3F8_relaxed.cif,-2.8349223,Li5V2O3F8,2.388888888888889,0.9509579315902049
DiffCSP-gen,formula_LiCeInCu_relaxed.cif,-0.0010968,-1.0392915575231337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCeInCu_relaxed.cif,-0.26330063,LiCeInCu,8.0,0.0
DiffCSP-gen,formula_Li3Fe3(OF)4_relaxed.cif,0.99974215,-1.6303634892006365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe3(OF)4_relaxed.cif,-2.2973785,Li3Fe3(OF)4,3.142857142857143,0.7423074889580902
DiffCSP-gen,formula_Li2TlPb_relaxed.cif,-0.001367718,-8.077788709049976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TlPb_relaxed.cif,-0.30124497,Li2TlPb,8.0,0.0
DiffCSP-gen,formula_Li4Ge3O11_relaxed.cif,0.9989095,-1.6770442553113971,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Ge3O11_relaxed.cif,-1.777096,Li4Ge3O11,2.4444444444444446,1.11665284679121
DiffCSP-gen,formula_Li5Si3O10_relaxed.cif,0.9985732,-0.2186571809114777,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Si3O10_relaxed.cif,-2.4902537,Li5Si3O10,2.2222222222222223,1.2717247935843996
DiffCSP-gen,formula_Li5CoNiSbO8_relaxed.cif,0.99805117,-0.0467877161135675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5CoNiSbO8_relaxed.cif,-1.86648,Li5CoNiSbO8,4.5625,1.7309228030157786
DiffCSP-gen,formula_Li3Hf2S5F2_relaxed.cif,0.99949455,-0.7658021400474964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Hf2S5F2_relaxed.cif,-2.1445398,Li3Hf2S5F2,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_Li3Ni5O8_relaxed.cif,0.0011775568,-5.51597857483047,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ni5O8_relaxed.cif,-1.2723281,Li3Ni5O8,4.75,1.0897247358851685
DiffCSP-gen,formula_LiCaLaTcN4_relaxed.cif,0.9997133,-1.4757554157654256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCaLaTcN4_relaxed.cif,-0.9453329,LiCaLaTcN4,2.5,1.1726039399558574
DiffCSP-gen,formula_Li2CdSb_relaxed.cif,0.8840356,-1.3419645093044617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CdSb_relaxed.cif,-0.4621473,Li2CdSb,8.0,0.0
DiffCSP-gen,formula_LaTeAs_relaxed.cif,0.9988501,-9.190197222635029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTeAs_relaxed.cif,-1.3656659,LaTeAs,5.333333333333333,2.8674417556808756
DiffCSP-gen,formula_Li4Cu2IrO8_relaxed.cif,-0.00040642545,-2.1823789616942944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Cu2IrO8_relaxed.cif,-1.5647621,Li4Cu2IrO8,3.3333333333333335,1.49071198499986
DiffCSP-gen,formula_LiAg4SbS6_relaxed.cif,1.0007588,-0.7773661238059334,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAg4SbS6_relaxed.cif,-0.5905824,LiAg4SbS6,4.5,0.7637626158259734
DiffCSP-gen,formula_Li3La3Ge3N_relaxed.cif,-0.00038158894,-1.1452716315832754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3La3Ge3N_relaxed.cif,-0.81706226,Li3La3Ge3N,3.7,3.257299494980466
DiffCSP-gen,formula_Li2LuMg2ZrAl2_relaxed.cif,0.00010114163,-0.0409596415632069,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2LuMg2ZrAl2_relaxed.cif,-0.17433247,Li2LuMg2ZrAl2,7.5,1.5
DiffCSP-gen,formula_Li2Ta2AgO7_relaxed.cif,0.9982337,-0.9007835979348796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ta2AgO7_relaxed.cif,-2.7114353,Li2Ta2AgO7,3.1666666666666665,1.1426091000668408
DiffCSP-gen,formula_Li2MgV(CuO2)4_relaxed.cif,-0.00062384456,-1.9324681399748333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgV(CuO2)4_relaxed.cif,-1.6623514,Li2MgV(CuO2)4,4.0,1.0
DiffCSP-gen,formula_Li2FeF4_relaxed.cif,1.0015448,-0.6488406500999853,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2FeF4_relaxed.cif,-2.9617567,Li2FeF4,4.0,1.5118578920369088
DiffCSP-gen,formula_Li3Co2(PO4)3_relaxed.cif,0.9985341,-0.2508482452409729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Co2(PO4)3_relaxed.cif,-2.319994,Li3Co2(PO4)3,2.05,1.3592277219068187
DiffCSP-gen,formula_Li9Cu3(NO3)2_relaxed.cif,0.0032315142,-0.0808634643043028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9Cu3(NO3)2_relaxed.cif,-1.3608329,Li9Cu3(NO3)2,3.8,1.2489995996796797
DiffCSP-gen,formula_Li3Nb2FeO8_relaxed.cif,0.9998647,-0.740006210682972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Nb2FeO8_relaxed.cif,-2.6289158,Li3Nb2FeO8,3.2857142857142856,1.4846149779161806
DiffCSP-gen,formula_Li4PdS5_relaxed.cif,0.99775946,-0.7300629388181306,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4PdS5_relaxed.cif,-1.141025,Li4PdS5,4.1,1.7
DiffCSP-gen,formula_Li2AlOs_relaxed.cif,-0.0019044764,-1.4808650987934708e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2AlOs_relaxed.cif,-0.09321594,Li2AlOs,8.0,0.0
DiffCSP-gen,formula_Li3CrF8_relaxed.cif,1.0003463,-0.4401068361334744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CrF8_relaxed.cif,-2.7537606,Li3CrF8,2.5,1.5
DiffCSP-gen,formula_Li2TmAl_relaxed.cif,-0.0017014146,-1.0640283820204113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TmAl_relaxed.cif,-0.094581954,Li2TmAl,8.0,0.0
DiffCSP-gen,formula_Li3In_relaxed.cif,-0.0032217428,-2.0326447259019522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3In_relaxed.cif,-0.23547286,Li3In,8.0,0.0
DiffCSP-gen,formula_LiB3O6F_relaxed.cif,0.9988967,-1.6196717360909796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiB3O6F_relaxed.cif,-2.463512,LiB3O6F,2.272727272727273,0.8624393618641034
DiffCSP-gen,formula_Li3Mn2F9_relaxed.cif,1.0000358,-0.8894113081219266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn2F9_relaxed.cif,-2.87521,Li3Mn2F9,2.5,1.1801936887041646
DiffCSP-gen,formula_Li3InS4_relaxed.cif,0.996941,-2.171825052824919,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3InS4_relaxed.cif,-1.2616227,Li3InS4,6.0,0.0
DiffCSP-gen,formula_Li2CuO3_relaxed.cif,-0.0007898733,-4.294622094123753,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CuO3_relaxed.cif,-1.4934067,Li2CuO3,4.0,1.4142135623730951
DiffCSP-gen,formula_Li4MnCuGe6_relaxed.cif,0.00010578334,-0.8380248149578918,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4MnCuGe6_relaxed.cif,-0.19377631,Li4MnCuGe6,6.833333333333333,1.2133516482134197
DiffCSP-gen,formula_Li3(CoO4)2_relaxed.cif,1.0003529,-0.1611665923305563,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3(CoO4)2_relaxed.cif,-1.2866658,Li3(CoO4)2,2.076923076923077,1.3846153846153846
DiffCSP-gen,formula_Li8NbN5_relaxed.cif,0.9993055,-0.3034561727545589,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li8NbN5_relaxed.cif,-0.78540146,Li8NbN5,4.0,1.7728105208558367
DiffCSP-gen,formula_Li3Ti3AlPPd_relaxed.cif,-0.0019160062,-1.192766097844416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ti3AlPPd_relaxed.cif,-0.5550083,Li3Ti3AlPPd,4.0,2.160246899469287
DiffCSP-gen,formula_LaZnInGe2_relaxed.cif,-0.0010510087,-0.8855870398897498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZnInGe2_relaxed.cif,-0.42931288,LaZnInGe2,6.8,1.469693845669907
DiffCSP-gen,formula_Li3FeCuNiO6_relaxed.cif,-0.0023390949,-3.184034498007308,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3FeCuNiO6_relaxed.cif,-1.6431218,Li3FeCuNiO6,5.916666666666667,0.27638539919628335
DiffCSP-gen,formula_Li13Al5_relaxed.cif,-0.002843298,-1.7749867363157413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li13Al5_relaxed.cif,-0.08422744,Li13Al5,7.777777777777778,0.41573970964154905
DiffCSP-gen,formula_Li5H7O8_relaxed.cif,1.0010457,-1.9568808567840952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5H7O8_relaxed.cif,-1.5557176,Li5H7O8,1.8,1.4352700094407325
DiffCSP-gen,formula_Li4FeSb4O11_relaxed.cif,0.99985313,-1.21634357800855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4FeSb4O11_relaxed.cif,-1.9962821,Li4FeSb4O11,3.05,0.739932429347437
DiffCSP-gen,formula_Li2Fe3Cl3O4F_relaxed.cif,0.99825287,-3.4199567852355006,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe3Cl3O4F_relaxed.cif,-1.846087,Li2Fe3Cl3O4F,2.769230769230769,0.7994080650317895
DiffCSP-gen,formula_Li2LaInCuSnPtS7_relaxed.cif,0.9998821,-0.4305529334737724,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2LaInCuSnPtS7_relaxed.cif,-1.1927167,Li2LaInCuSnPtS7,3.0714285714285716,1.2226601977588352
DiffCSP-gen,formula_Li4As5O11_relaxed.cif,1.0003735,-0.5482021817567964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4As5O11_relaxed.cif,-1.946957,Li4As5O11,2.1,0.9949874371066202
DiffCSP-gen,formula_Li5MoO6_relaxed.cif,0.9994894,-0.3314671450159184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5MoO6_relaxed.cif,-2.266429,Li5MoO6,4.25,0.82915619758885
DiffCSP-gen,formula_LaTe2O_relaxed.cif,-8.46386e-06,-1.524193087224345,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTe2O_relaxed.cif,-2.2333694,LaTe2O,3.5,1.5
DiffCSP-gen,formula_Li4TiCu4MoS10_relaxed.cif,0.008216824,-0.0355227292590224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4TiCu4MoS10_relaxed.cif,-1.0915744,Li4TiCu4MoS10,4.4,1.1135528725660042
DiffCSP-gen,formula_Li2Si3O7_relaxed.cif,0.9992566,-0.7140890645022706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Si3O7_relaxed.cif,-3.0515814,Li2Si3O7,2.3333333333333335,1.0274023338281626
DiffCSP-gen,formula_Li6NiWO8_relaxed.cif,0.9956113,-0.1012158741243956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6NiWO8_relaxed.cif,-2.0386057,Li6NiWO8,4.1875,1.3331705629813464
DiffCSP-gen,formula_Li4Cu6Si7Sn_relaxed.cif,0.0020512193,-0.0291640012652596,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Cu6Si7Sn_relaxed.cif,-0.08410786,Li4Cu6Si7Sn,6.5,1.118033988749895
DiffCSP-gen,formula_Li7TiMn2O8_relaxed.cif,0.9979358,-1.0466591386895563,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7TiMn2O8_relaxed.cif,-2.314659,Li7TiMn2O8,3.5,0.8333333333333334
DiffCSP-gen,formula_Li9MgPt4_relaxed.cif,-0.0040998347,-8.575143152048983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9MgPt4_relaxed.cif,-0.48888522,Li9MgPt4,9.928571428571429,1.7098156005122604
DiffCSP-gen,formula_Li4MnCo(OF)3_relaxed.cif,1.0008348,-0.317700015296581,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4MnCo(OF)3_relaxed.cif,-2.4340727,Li4MnCo(OF)3,5.0,1.1547005383792515
DiffCSP-gen,formula_Li2ZrCu4PbSe6_relaxed.cif,0.9999201,-0.05394628188686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2ZrCu4PbSe6_relaxed.cif,-0.83496666,Li2ZrCu4PbSe6,3.9285714285714284,1.386891988496257
DiffCSP-gen,formula_Li3Se_relaxed.cif,0.996987,-1.87817015462284,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Se_relaxed.cif,-0.86532784,Li3Se,12.0,0.0
DiffCSP-gen,formula_Li2ScGa_relaxed.cif,-0.0027897544,-1.3999787559437448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2ScGa_relaxed.cif,-0.31704995,Li2ScGa,8.0,0.0
DiffCSP-gen,formula_Li2PmAl_relaxed.cif,-0.0022834912,-8.99698296497068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2PmAl_relaxed.cif,-0.15265927,Li2PmAl,8.0,0.0
DiffCSP-gen,formula_Li2CrBiO5_relaxed.cif,0.9990736,-1.0459769087915276,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CrBiO5_relaxed.cif,-1.946713,Li2CrBiO5,2.2222222222222223,1.082977149423218
DiffCSP-gen,formula_Li3CoNiO5_relaxed.cif,0.6868162,-2.114689858563081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CoNiO5_relaxed.cif,-1.6342101,Li3CoNiO5,4.95,1.16081867662439
DiffCSP-gen,formula_Li7Cu(PO5)2_relaxed.cif,1.001118,-0.1379116057374046,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Cu(PO5)2_relaxed.cif,-2.4168572,Li7Cu(PO5)2,2.55,1.4309088021254184
DiffCSP-gen,formula_Li4MnTe3_relaxed.cif,0.9973391,-0.2283183425633566,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4MnTe3_relaxed.cif,-0.8578098,Li4MnTe3,4.3125,1.3564084008881692
DiffCSP-gen,formula_Li2Fe3O7_relaxed.cif,0.0010942444,-0.0612884054047253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe3O7_relaxed.cif,-1.6820328,Li2Fe3O7,4.083333333333333,0.9537935951882998
DiffCSP-gen,formula_Li2As_relaxed.cif,0.993948,-0.1646515703992608,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2As_relaxed.cif,-0.6176344,Li2As,5.833333333333333,1.6244657241348273
DiffCSP-gen,formula_Li9ZnCu2AuS_relaxed.cif,-0.0021586567,-2.727666399431244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9ZnCu2AuS_relaxed.cif,-0.51021135,Li9ZnCu2AuS,6.285714285714286,2.602981022612657
DiffCSP-gen,formula_LiAlZnTeO6_relaxed.cif,0.9990499,-0.1955507840894403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlZnTeO6_relaxed.cif,-2.2053518,LiAlZnTeO6,4.0,1.0954451150103321
DiffCSP-gen,formula_Li2Cu2PdO7F_relaxed.cif,0.0012268089,-0.1104495286404669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Cu2PdO7F_relaxed.cif,-1.1561255,Li2Cu2PdO7F,2.923076923076923,1.327898192433236
DiffCSP-gen,formula_LiCaB_relaxed.cif,-0.0033294223,-0.4513694991274677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCaB_relaxed.cif,-0.093516134,LiCaB,4.666666666666667,1.8856180831641267
DiffCSP-gen,formula_LaVFeO5_relaxed.cif,0.9982418,-0.295854264244923,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaVFeO5_relaxed.cif,-2.6514897,LaVFeO5,2.875,1.4086784586980805
DiffCSP-gen,formula_LaScS2_relaxed.cif,-0.00066738203,-1.3431716765366972e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaScS2_relaxed.cif,-2.2351458,LaScS2,6.0,0.0
DiffCSP-gen,formula_Li5Sn2_relaxed.cif,-0.00012695044,-1.0037746947303577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Sn2_relaxed.cif,-0.3609224,Li5Sn2,8.0,0.0
DiffCSP-gen,formula_Li2Sc2Co4B4AsH_relaxed.cif,-0.0005308762,-2.705325255846021,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Sc2Co4B4AsH_relaxed.cif,-0.51060677,Li2Sc2Co4B4AsH,3.2857142857142856,2.762725657973388
DiffCSP-gen,formula_Li5Mn2O7_relaxed.cif,0.9971591,-2.5608586738849616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn2O7_relaxed.cif,-2.0825968,Li5Mn2O7,4.714285714285714,1.097306535409801
DiffCSP-gen,formula_LiAlRh2_relaxed.cif,-0.0014050901,-5.9167632151266935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlRh2_relaxed.cif,-0.7139932,LiAlRh2,8.0,0.0
DiffCSP-gen,formula_Li2Zr2Hg2F13_relaxed.cif,1.0009154,-4.224101474836057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Zr2Hg2F13_relaxed.cif,-3.2380536,Li2Zr2Hg2F13,2.736842105263158,1.8593180771216518
DiffCSP-gen,formula_Li2Ti2ZnNi3_relaxed.cif,-0.0010950565,-0.0416537261912548,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ti2ZnNi3_relaxed.cif,-0.2906053,Li2Ti2ZnNi3,8.875,1.4523687548277813
DiffCSP-gen,formula_LaZr(Br2O)2_relaxed.cif,0.039812453,-1.700498263586906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZr(Br2O)2_relaxed.cif,-2.1821818,LaZr(Br2O)2,4.5,1.5
DiffCSP-gen,formula_Li2FeBiO4_relaxed.cif,0.011129238,-1.1463081518944973,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2FeBiO4_relaxed.cif,-1.8636469,Li2FeBiO4,3.375,1.2183492931011204
DiffCSP-gen,formula_Li5As2F9_relaxed.cif,0.9998028,-0.1389973304841194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5As2F9_relaxed.cif,-2.7989178,Li5As2F9,2.9375,0.899218410621135
DiffCSP-gen,formula_Li2AlCoO6_relaxed.cif,-0.0009545423,-3.249507711092923e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2AlCoO6_relaxed.cif,-1.7773247,Li2AlCoO6,3.4,1.624807680927192
DiffCSP-gen,formula_Li4V2Ag2O11_relaxed.cif,0.9968687,-0.1174482671849949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4V2Ag2O11_relaxed.cif,-1.7295909,Li4V2Ag2O11,2.6842105263157894,1.2162336850832993
DiffCSP-gen,formula_Li5H2C2O7_relaxed.cif,0.99850965,-6.695423636090776,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5H2C2O7_relaxed.cif,-1.9788985,Li5H2C2O7,1.8125,1.0135796712641785
DiffCSP-gen,formula_Li3UO4_relaxed.cif,0.99863315,-1.538461418655795e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3UO4_relaxed.cif,-2.935689,Li3UO4,4.25,2.277608394786075
DiffCSP-gen,formula_Li2Ga_relaxed.cif,-0.00356796,-0.6707197282628182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ga_relaxed.cif,-0.27714223,Li2Ga,11.0,1.0
DiffCSP-gen,formula_Li3CoSbO5_relaxed.cif,1.0008551,-0.194201570566773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CoSbO5_relaxed.cif,-1.968113,Li3CoSbO5,3.8,0.6
DiffCSP-gen,formula_Li3P4O11_relaxed.cif,1.0000986,-2.208636781140114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3P4O11_relaxed.cif,-2.5436711,Li3P4O11,1.8333333333333333,0.8333333333333334
DiffCSP-gen,formula_LiB3F9_relaxed.cif,1.0008404,-3.527342480525201,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiB3F9_relaxed.cif,-3.1498692,LiB3F9,1.6923076923076923,1.0658774200423857
DiffCSP-gen,formula_Li3GeS4_relaxed.cif,0.9986205,-6.319472111680669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3GeS4_relaxed.cif,-1.1559061,Li3GeS4,2.875,1.165922381636102
DiffCSP-gen,formula_Li3V3O8_relaxed.cif,0.9989283,-0.9835070900139714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V3O8_relaxed.cif,-2.38314,Li3V3O8,3.142857142857143,1.5518257844571737
DiffCSP-gen,formula_Li3AlO4_relaxed.cif,0.9966363,-2.3211497017689162e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3AlO4_relaxed.cif,-2.3426588,Li3AlO4,5.0,1.224744871391589
DiffCSP-gen,formula_Li3Ni10Ge3O2_relaxed.cif,-0.0007087104,-0.9219253803053514,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ni10Ge3O2_relaxed.cif,-0.35739642,Li3Ni10Ge3O2,4.777777777777778,3.2584173996922625
DiffCSP-gen,formula_Li3MnCu2TeWO12_relaxed.cif,0.47793338,-0.2390732658454905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MnCu2TeWO12_relaxed.cif,-1.7242377,Li3MnCu2TeWO12,3.25,0.9937303457175896
DiffCSP-gen,formula_Li3AlGa4_relaxed.cif,-0.0026538894,1.340823587688819e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3AlGa4_relaxed.cif,-0.25698578,Li3AlGa4,12.0,0.0
DiffCSP-gen,formula_Li2IrPd_relaxed.cif,-0.0014411807,-8.2588583174369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2IrPd_relaxed.cif,-0.25237167,Li2IrPd,8.0,0.0
DiffCSP-gen,formula_Li4MgTiMn2O8_relaxed.cif,0.9987018,-1.793823023131788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4MgTiMn2O8_relaxed.cif,-2.4986637,Li4MgTiMn2O8,3.125,1.2183492931011204
DiffCSP-gen,formula_Li3Ho2Mg_relaxed.cif,-0.0020927228,-0.0246283373812777,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ho2Mg_relaxed.cif,0.13820648,Li3Ho2Mg,5.833333333333333,4.058598553961973
DiffCSP-gen,formula_Li3P2O9_relaxed.cif,1.0003753,-0.2636698523348313,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3P2O9_relaxed.cif,-2.2111285,Li3P2O9,1.8571428571428572,1.124858267715973
DiffCSP-gen,formula_Li2TmPbSe4_relaxed.cif,0.9969479,-0.0438898202715281,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TmPbSe4_relaxed.cif,-1.3544962,Li2TmPbSe4,6.0,0.0
DiffCSP-gen,formula_Li7Mg3O10_relaxed.cif,0.9998052,-0.1216479707234324,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Mg3O10_relaxed.cif,-2.0494423,Li7Mg3O10,4.0,1.6733200530681511
DiffCSP-gen,formula_LiCa8NO6_relaxed.cif,0.9986906,-0.0289176322951963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCa8NO6_relaxed.cif,-2.5498018,LiCa8NO6,3.8125,1.5090870584562046
DiffCSP-gen,formula_Li4V3SnS8_relaxed.cif,0.0018874332,-0.5317180441887136,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4V3SnS8_relaxed.cif,-1.2749817,Li4V3SnS8,5.625,0.5994789404140899
DiffCSP-gen,formula_Li4Ca2Si2N_relaxed.cif,-0.00033218414,-1.7961180069553797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Ca2Si2N_relaxed.cif,-0.5262729,Li4Ca2Si2N,1.3333333333333333,0.9428090415820634
DiffCSP-gen,formula_Li2Ti2Ga(OF4)2_relaxed.cif,0.9999764,-0.533005546932655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ti2Ga(OF4)2_relaxed.cif,-3.314565,Li2Ti2Ga(OF4)2,2.6,1.0832051206181281
DiffCSP-gen,formula_Li3VCuNiO8_relaxed.cif,0.9994346,-0.1196151404987844,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3VCuNiO8_relaxed.cif,-1.6433676,Li3VCuNiO8,3.142857142857143,1.5971914124998499
DiffCSP-gen,formula_Li3TaMn5N7_relaxed.cif,0.00027556345,-0.1385713697134709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3TaMn5N7_relaxed.cif,-0.74405396,Li3TaMn5N7,3.375,0.6959705453537527
DiffCSP-gen,formula_Li2Be4F13_relaxed.cif,1.0016962,-0.1294614887520043,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Be4F13_relaxed.cif,-3.2335978,Li2Be4F13,2.0,1.2139539573337679
DiffCSP-gen,formula_Li3CuWO7_relaxed.cif,0.0033473931,-0.1002144075043228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CuWO7_relaxed.cif,-1.7038047,Li3CuWO7,3.3333333333333335,0.74535599249993
DiffCSP-gen,formula_LiCeCo3O7_relaxed.cif,0.9961344,-0.2525195822049414,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCeCo3O7_relaxed.cif,-2.0058446,LiCeCo3O7,3.25,1.299038105676658
DiffCSP-gen,formula_Li2CoPO5_relaxed.cif,1.0008448,-0.2517920697695906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CoPO5_relaxed.cif,-2.2652056,Li2CoPO5,2.2222222222222223,1.511274500970605
DiffCSP-gen,formula_Li2TiFe2Co2CuO8_relaxed.cif,0.001226902,-6.801676426101236,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TiFe2Co2CuO8_relaxed.cif,-1.8305517,Li2TiFe2Co2CuO8,3.4375,1.2231491119238078
DiffCSP-gen,formula_Li2H5N2F_relaxed.cif,0.99927473,-1.4918306822864802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2H5N2F_relaxed.cif,-1.0760176,Li2H5N2F,1.9,1.0440306508910548
DiffCSP-gen,formula_Li2TiCo(CuS4)2_relaxed.cif,0.000942111,-0.6815826170200814,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TiCo(CuS4)2_relaxed.cif,-0.97056985,Li2TiCo(CuS4)2,4.571428571428571,1.498298354528788
DiffCSP-gen,formula_Li3Mg4SiHO11_relaxed.cif,0.9999938,-0.0597051074126545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mg4SiHO11_relaxed.cif,-2.2889323,Li3Mg4SiHO11,3.0,1.7320508075688772
DiffCSP-gen,formula_Li3(CoO2)2_relaxed.cif,0.002956912,-2.112924842938951,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3(CoO2)2_relaxed.cif,-1.6707612,Li3(CoO2)2,3.3333333333333335,1.0
DiffCSP-gen,formula_Li5Mn4O9_relaxed.cif,0.9996681,-0.0930400213393848,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn4O9_relaxed.cif,-2.0689175,Li5Mn4O9,3.6666666666666665,0.8819171036881968
DiffCSP-gen,formula_Li2Mn2Fe2BiO9_relaxed.cif,0.0010605939,-3.72905518026673,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn2Fe2BiO9_relaxed.cif,-1.6690787,Li2Mn2Fe2BiO9,3.25,1.479019945774904
DiffCSP-gen,formula_Li3CaCl6_relaxed.cif,0.9998895,-4.234631038567247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CaCl6_relaxed.cif,-2.170573,Li3CaCl6,2.9,1.2206555615733703
DiffCSP-gen,formula_LaSnAu_relaxed.cif,0.00038050115,-0.0308648824972521,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSnAu_relaxed.cif,-0.86962485,LaSnAu,5.0,1.4142135623730951
DiffCSP-gen,formula_Li2V2ZnFeO8_relaxed.cif,0.9974899,-0.1426116417512198,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V2ZnFeO8_relaxed.cif,-2.218966,Li2V2ZnFeO8,3.4285714285714284,1.2936264483053452
DiffCSP-gen,formula_Li3SN_relaxed.cif,-0.00039371476,-9.436065255820855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3SN_relaxed.cif,-1.0050502,Li3SN,4.4,2.5768197453450252
DiffCSP-gen,formula_LiCdBrF6_relaxed.cif,0.999086,-3.4172662769584967,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCdBrF6_relaxed.cif,-2.0137556,LiCdBrF6,1.7777777777777777,0.9162456945817024
DiffCSP-gen,formula_Li4CuSi3O10_relaxed.cif,0.9979149,-0.1881879775150342,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4CuSi3O10_relaxed.cif,-2.4771247,Li4CuSi3O10,2.3333333333333335,1.247219128924647
DiffCSP-gen,formula_Li2MnF6_relaxed.cif,1.0000206,-0.2282037195004815,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnF6_relaxed.cif,-2.859281,Li2MnF6,2.9444444444444446,1.8400550179643549
DiffCSP-gen,formula_Li3Cr(AsO5)2_relaxed.cif,0.9998977,-2.464443417752186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Cr(AsO5)2_relaxed.cif,-1.8034378,Li3Cr(AsO5)2,2.1875,1.2358574958303243
DiffCSP-gen,formula_Li2V3(OF6)2_relaxed.cif,1.0014682,-0.8032115353554465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V3(OF6)2_relaxed.cif,-2.832043,Li2V3(OF6)2,1.5263157894736843,0.8806947647727111
DiffCSP-gen,formula_Li2AgF4_relaxed.cif,1.0007718,-2.2226793094956705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2AgF4_relaxed.cif,-2.4435937,Li2AgF4,4.571428571428571,0.9035079029052514
DiffCSP-gen,formula_Li3Al4SeO11_relaxed.cif,0.9984714,-0.4227247232859891,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Al4SeO11_relaxed.cif,-2.5782857,Li3Al4SeO11,2.8947368421052633,1.2093816097974797
DiffCSP-gen,formula_Li3Zn2(CoSi2)3_relaxed.cif,0.0005013868,-0.9409082927016248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Zn2(CoSi2)3_relaxed.cif,-0.27774346,Li3Zn2(CoSi2)3,6.428571428571429,2.290174220268771
DiffCSP-gen,formula_LiBe_relaxed.cif,-0.003630139,-7.086822692734675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBe_relaxed.cif,0.36644587,LiBe,10.0,0.0
DiffCSP-gen,formula_Li3MnF8_relaxed.cif,0.9996718,-5.734536425204803,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MnF8_relaxed.cif,-2.6990886,Li3MnF8,3.1666666666666665,1.7716909687891083
DiffCSP-gen,formula_Li4Fe3OF10_relaxed.cif,1.0012823,-0.2943709575433867,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Fe3OF10_relaxed.cif,-2.84256,Li4Fe3OF10,3.2777777777777777,1.1928283640879938
DiffCSP-gen,formula_LaSiRu_relaxed.cif,-0.00070361793,-1.189891592246684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSiRu_relaxed.cif,-0.78533435,LaSiRu,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_Li7Cr3O10_relaxed.cif,0.9973669,-0.0397546048966543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Cr3O10_relaxed.cif,-2.191218,Li7Cr3O10,4.1,1.4106735979665885
DiffCSP-gen,formula_Li2Mn2CuO8_relaxed.cif,0.0011394657,-1.888058380212927e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn2CuO8_relaxed.cif,-1.5823183,Li2Mn2CuO8,3.6923076923076925,1.0658774200423862
DiffCSP-gen,formula_Li3Ca2SbO8_relaxed.cif,0.9979955,-0.6589354882466948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ca2SbO8_relaxed.cif,-2.1771765,Li3Ca2SbO8,2.642857142857143,1.3420210162897097
DiffCSP-gen,formula_Li5V2F13_relaxed.cif,0.9999132,-0.8122885857652018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5V2F13_relaxed.cif,-3.0703578,Li5V2F13,2.45,1.16081867662439
DiffCSP-gen,formula_Li5TiFeWO11_relaxed.cif,0.9981444,-1.739418775791884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TiFeWO11_relaxed.cif,-2.1744413,Li5TiFeWO11,3.263157894736842,1.1164843913471802
DiffCSP-gen,formula_Li7As2O9_relaxed.cif,1.0011582,-0.129928533919178,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7As2O9_relaxed.cif,-2.164507,Li7As2O9,2.7777777777777777,1.227262335243029
DiffCSP-gen,formula_Li6MnCo2NiO10_relaxed.cif,0.9988086,-0.0809087212691714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6MnCo2NiO10_relaxed.cif,-1.8219054,Li6MnCo2NiO10,4.9,1.2609520212918492
DiffCSP-gen,formula_LaPrNd2_relaxed.cif,-0.00024704263,-0.3479278430562497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaPrNd2_relaxed.cif,0.016224727,LaPrNd2,12.0,0.0
DiffCSP-gen,formula_Li4Mn5O11_relaxed.cif,0.0029373541,-0.3713828733241913,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Mn5O11_relaxed.cif,-1.9338509,Li4Mn5O11,3.35,0.9630680142129111
DiffCSP-gen,formula_Li2Ti2CdFe2CoHgO11_relaxed.cif,0.9993527,-0.6489771254041728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ti2CdFe2CoHgO11_relaxed.cif,-2.1243584,Li2Ti2CdFe2CoHgO11,3.15,1.107925990308017
DiffCSP-gen,formula_Li5TiBr8_relaxed.cif,0.9978347,-0.0238274983477636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TiBr8_relaxed.cif,-1.6376473,Li5TiBr8,4.214285714285714,1.0126747770541304
DiffCSP-gen,formula_Li3Cu2F9_relaxed.cif,0.0020845756,-0.2556520608832512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Cu2F9_relaxed.cif,-2.332657,Li3Cu2F9,3.4285714285714284,1.2936264483053452
DiffCSP-gen,formula_Li2MnCo3F10_relaxed.cif,1.001271,-0.0371577085058271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnCo3F10_relaxed.cif,-2.6155145,Li2MnCo3F10,4.0,1.541103500742244
DiffCSP-gen,formula_Li2V2MoO8_relaxed.cif,0.9988457,-1.0238187797080196,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V2MoO8_relaxed.cif,-2.3353462,Li2V2MoO8,2.076923076923077,1.0714144828603167
DiffCSP-gen,formula_Li2NdAl_relaxed.cif,-0.0017431676,-1.221388075368097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2NdAl_relaxed.cif,-0.13695192,Li2NdAl,8.0,0.0
DiffCSP-gen,formula_Li2HfMgVSi2GeS2_relaxed.cif,-0.0009831712,-6.003571738585239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2HfMgVSi2GeS2_relaxed.cif,-0.7071818,Li2HfMgVSi2GeS2,5.1,1.374772708486752
DiffCSP-gen,formula_Li4Nb2FeO11_relaxed.cif,0.99822533,-1.3955203551816762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Nb2FeO11_relaxed.cif,-2.1986084,Li4Nb2FeO11,2.388888888888889,1.0613873985857112
DiffCSP-gen,formula_LaZnSn_relaxed.cif,-6.823614e-05,-5.762130200030105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZnSn_relaxed.cif,-0.65850085,LaZnSn,6.0,4.242640687119285
DiffCSP-gen,formula_Li2CoP2O7_relaxed.cif,1.0013654,-1.0892840490293736,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CoP2O7_relaxed.cif,-2.5067296,Li2CoP2O7,2.4166666666666665,1.552328000849763
DiffCSP-gen,formula_Li5Ti2Ni2O11_relaxed.cif,0.99893224,-0.124958762630289,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Ti2Ni2O11_relaxed.cif,-2.0525095,Li5Ti2Ni2O11,3.85,1.0136567466356645
DiffCSP-gen,formula_LiCeGe_relaxed.cif,-0.0001430884,-9.387648287403329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCeGe_relaxed.cif,-0.5390653,LiCeGe,7.0,1.1547005383792515
DiffCSP-gen,formula_Li5Cd2Pt_relaxed.cif,-0.0030530617,-0.0368872970293851,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Cd2Pt_relaxed.cif,-0.34962848,Li5Cd2Pt,11.75,0.4330127018922193
DiffCSP-gen,formula_Li5ZnGeS7_relaxed.cif,0.2590447,-2.224309881012543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5ZnGeS7_relaxed.cif,-1.1657473,Li5ZnGeS7,3.4285714285714284,1.720227796970328
DiffCSP-gen,formula_Li2Eu4CrO8_relaxed.cif,-0.0017138198,-0.0422546565466321,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Eu4CrO8_relaxed.cif,-2.8706024,Li2Eu4CrO8,2.8666666666666667,1.4996295838935991
DiffCSP-gen,formula_Li3Al_relaxed.cif,-0.003260322,-2.044312401147637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Al_relaxed.cif,-0.04656972,Li3Al,8.0,0.0
DiffCSP-gen,formula_Li9O7_relaxed.cif,0.99952257,-0.1043781463626585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9O7_relaxed.cif,-1.7810721,Li9O7,3.0,1.620185174601965
DiffCSP-gen,formula_Li5MnFeGeO8_relaxed.cif,0.99746263,-1.436538757156415,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5MnFeGeO8_relaxed.cif,-2.0907278,Li5MnFeGeO8,3.1875,1.3331705629813464
DiffCSP-gen,formula_LiCaHgPb_relaxed.cif,-0.0023381338,-1.0302760823885186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCaHgPb_relaxed.cif,-0.4010024,LiCaHgPb,8.0,0.0
DiffCSP-gen,formula_Li3Ni3(SeO2)2_relaxed.cif,0.010841854,-0.0900660924760571,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ni3(SeO2)2_relaxed.cif,-1.2843541,Li3Ni3(SeO2)2,3.5833333333333335,0.9537935951882998
DiffCSP-gen,formula_Li2MnSi2Bi2TeO12_relaxed.cif,0.99937093,-0.0784782419518451,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnSi2Bi2TeO12_relaxed.cif,-2.2445323,Li2MnSi2Bi2TeO12,2.15,1.194780314534852
DiffCSP-gen,formula_Li3CrF6_relaxed.cif,1.0000985,-0.2117229973655298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CrF6_relaxed.cif,-3.126413,Li3CrF6,4.0,1.0
DiffCSP-gen,formula_Li8Ti3N7_relaxed.cif,0.9978442,-0.2452557861996807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li8Ti3N7_relaxed.cif,-1.2164366,Li8Ti3N7,3.2777777777777777,1.0957268290731121
DiffCSP-gen,formula_Li3Mn4F13_relaxed.cif,1.0006855,-0.1590645318103125,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn4F13_relaxed.cif,-2.9040189,Li3Mn4F13,2.75,1.0897247358851685
DiffCSP-gen,formula_Li3OF2_relaxed.cif,0.99895346,-0.0711622866543417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3OF2_relaxed.cif,-2.6425726,Li3OF2,4.25,1.5343293866268306
DiffCSP-gen,formula_Li4Ti2AlCr2CoNi2_relaxed.cif,-0.00054477155,-1.940582254825066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Ti2AlCr2CoNi2_relaxed.cif,-0.059181407,Li4Ti2AlCr2CoNi2,7.333333333333333,3.197221015541813
DiffCSP-gen,formula_Li5Co2H3O9F_relaxed.cif,0.9999038,-0.0371954331073984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Co2H3O9F_relaxed.cif,-1.6238184,Li5Co2H3O9F,2.0,1.0954451150103321
DiffCSP-gen,formula_Li4Ti2CrFe2O11_relaxed.cif,0.9985577,-0.1887117623433875,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Ti2CrFe2O11_relaxed.cif,-2.4893835,Li4Ti2CrFe2O11,3.3,1.3453624047073711
DiffCSP-gen,formula_LaTe2_relaxed.cif,0.000146579,-7.859891574487823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTe2_relaxed.cif,-1.5212731,LaTe2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Li3Si_relaxed.cif,7.70241e-05,1.1411896606683877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Si_relaxed.cif,-0.21586946,Li3Si,8.0,0.0
DiffCSP-gen,formula_LiAl3O6_relaxed.cif,0.99868214,-0.0127865374198281,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAl3O6_relaxed.cif,-2.920721,LiAl3O6,4.45,1.1608186766243898
DiffCSP-gen,formula_Li2WO4_relaxed.cif,0.99833536,-0.3306584629288013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2WO4_relaxed.cif,-2.3159676,Li2WO4,2.857142857142857,1.124858267715973
DiffCSP-gen,formula_Li3V2F8_relaxed.cif,1.0012537,-0.5320267024486441,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V2F8_relaxed.cif,-3.1429977,Li3V2F8,3.5384615384615383,1.336780553614059
DiffCSP-gen,formula_Li6HfGa5_relaxed.cif,-0.0033306032,-0.0233064701843385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6HfGa5_relaxed.cif,-0.32720476,Li6HfGa5,7.666666666666667,0.4714045207910316
DiffCSP-gen,formula_LiCo(CuO2)2_relaxed.cif,-6.824732e-06,-0.1603773907003131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCo(CuO2)2_relaxed.cif,-1.2222006,LiCo(CuO2)2,3.75,0.4330127018922193
DiffCSP-gen,formula_Li(BO2)3_relaxed.cif,1.000248,-0.3598572337676896,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(BO2)3_relaxed.cif,-2.2929554,Li(BO2)3,2.3,0.9
DiffCSP-gen,formula_Li3Si5O12_relaxed.cif,1.0001514,-1.185674335242445,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Si5O12_relaxed.cif,-3.0174391,Li3Si5O12,2.4,1.0677078252031311
DiffCSP-gen,formula_Li7Mn3O10_relaxed.cif,0.9973272,-0.1660886762852476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Mn3O10_relaxed.cif,-1.9985152,Li7Mn3O10,3.25,1.1779218989389746
DiffCSP-gen,formula_LiBr6O13_relaxed.cif,0.9978814,-0.4243903590377988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBr6O13_relaxed.cif,-0.4957353,LiBr6O13,1.5,0.806225774829855
DiffCSP-gen,formula_Li2V2Cu2OF13_relaxed.cif,1.0002903,-0.3479655662858448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V2Cu2OF13_relaxed.cif,-2.60782,Li2V2Cu2OF13,2.6,1.2
DiffCSP-gen,formula_Li5V3O11F_relaxed.cif,0.9995738,-2.0740285563972845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5V3O11F_relaxed.cif,-2.309166,Li5V3O11F,2.1,1.1357816691600546
DiffCSP-gen,formula_Li2YMgF8_relaxed.cif,1.000393,-0.1360135546803637,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2YMgF8_relaxed.cif,-3.49706,Li2YMgF8,3.4166666666666665,1.4409680388158819
DiffCSP-gen,formula_Li3Mn3AsO10_relaxed.cif,0.9994552,-0.3875182020305805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn3AsO10_relaxed.cif,-1.8969481,Li3Mn3AsO10,3.0,1.6803361008336117
DiffCSP-gen,formula_Li3TiCo2O7_relaxed.cif,0.004210159,-0.0885138987561288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3TiCo2O7_relaxed.cif,-2.1401973,Li3TiCo2O7,3.6153846153846154,0.9230769230769231
DiffCSP-gen,formula_Li4Sb3TeO12_relaxed.cif,0.99916947,-12.085625096631135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Sb3TeO12_relaxed.cif,-2.0375164,Li4Sb3TeO12,3.3,1.4177446878757827
DiffCSP-gen,formula_Li2Mn3V(TeO6)2_relaxed.cif,1.0004804,-0.1315044810105115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn3V(TeO6)2_relaxed.cif,-1.9848902,Li2Mn3V(TeO6)2,3.4,1.1135528725660044
DiffCSP-gen,formula_Li4(BO3)3_relaxed.cif,0.9974179,-2.8354795944376225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4(BO3)3_relaxed.cif,-2.0997808,Li4(BO3)3,2.375,1.2686114456365274
DiffCSP-gen,formula_Li4Co3NiO8_relaxed.cif,1.0004307,-0.071896465878841,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Co3NiO8_relaxed.cif,-1.6484895,Li4Co3NiO8,5.0625,1.0879309490955758
DiffCSP-gen,formula_Li9Mg2O_relaxed.cif,-0.00035946816,-2.385915411659532,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9Mg2O_relaxed.cif,-0.4386223,Li9Mg2O,4.083333333333333,2.6601482832520613
DiffCSP-gen,formula_Li3Fe2O2F9_relaxed.cif,0.99920404,-0.8003533757477985,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe2O2F9_relaxed.cif,-2.5312693,Li3Fe2O2F9,2.75,1.14564392373896
DiffCSP-gen,formula_Li2YbP2_relaxed.cif,-0.0016094297,-1.16464038033616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2YbP2_relaxed.cif,-0.8903258,Li2YbP2,4.4,0.7999999999999999
DiffCSP-gen,formula_Li4V2F11_relaxed.cif,1.0003045,-0.0945288149007562,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4V2F11_relaxed.cif,-3.0992737,Li4V2F11,2.764705882352941,1.3516617991854185
DiffCSP-gen,formula_Li3Sn_relaxed.cif,-0.00067529455,-2.1486964312877322e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Sn_relaxed.cif,-0.3938768,Li3Sn,8.0,0.0
DiffCSP-gen,formula_Li5Ti2Mn(FeO5)2_relaxed.cif,0.9997226,-0.6433730854233193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Ti2Mn(FeO5)2_relaxed.cif,-2.538091,Li5Ti2Mn(FeO5)2,4.85,1.061838029079765
DiffCSP-gen,formula_Li3MnVFe2WO12_relaxed.cif,0.9978354,-0.2979946105312705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MnVFe2WO12_relaxed.cif,-2.0555623,Li3MnVFe2WO12,3.4,1.1135528725660044
DiffCSP-gen,formula_Li2CuF6_relaxed.cif,1.0007902,-0.1308802757287681,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CuF6_relaxed.cif,-2.2372704,Li2CuF6,2.5,1.2133516482134197
DiffCSP-gen,formula_Li2TiCo3WO11_relaxed.cif,0.99893,-0.1680943428951604,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TiCo3WO11_relaxed.cif,-1.9081088,Li2TiCo3WO11,2.611111111111111,0.950957931590205
DiffCSP-gen,formula_LiCdCuGeS2_relaxed.cif,0.9989972,-0.1898372536960307,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCdCuGeS2_relaxed.cif,-0.7308049,LiCdCuGeS2,3.4166666666666665,0.8620067027323834
DiffCSP-gen,formula_Li3V2CrIn2O12_relaxed.cif,1.0002176,-0.1613544525466863,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V2CrIn2O12_relaxed.cif,-2.1843772,Li3V2CrIn2O12,2.4,1.6852299546352718
DiffCSP-gen,formula_Li2MnFe2Cu2O9_relaxed.cif,-0.0014632866,-2.7359881631978062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnFe2Cu2O9_relaxed.cif,-1.5644261,Li2MnFe2Cu2O9,3.9375,1.3448396744593758
DiffCSP-gen,formula_Li4Ga5O11_relaxed.cif,0.9990642,-0.5979752090560403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Ga5O11_relaxed.cif,-2.1335573,Li4Ga5O11,3.85,1.2359207094308275
DiffCSP-gen,formula_Li2GaCo2_relaxed.cif,-0.0012587942,-1.4812185012771088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2GaCo2_relaxed.cif,-0.08538211,Li2GaCo2,8.0,0.0
DiffCSP-gen,formula_Li3SiO4_relaxed.cif,0.99743307,2.1784317159477615e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3SiO4_relaxed.cif,-2.632702,Li3SiO4,2.5,1.5
DiffCSP-gen,formula_Li2CdAgHg2WS6_relaxed.cif,0.9984999,-0.1065474413793346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CdAgHg2WS6_relaxed.cif,-0.8230009,Li2CdAgHg2WS6,2.8461538461538463,1.0262818510866412
DiffCSP-gen,formula_Li6CoSe6_relaxed.cif,-0.0029278323,-0.0643398363818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6CoSe6_relaxed.cif,-0.9895303,Li6CoSe6,3.230769230769231,1.475640468711606
DiffCSP-gen,formula_Li2MgVBi(SO4)3_relaxed.cif,0.99860525,-0.8175634517105476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgVBi(SO4)3_relaxed.cif,-2.1178818,Li2MgVBi(SO4)3,2.15,1.3143439428094914
DiffCSP-gen,formula_Li2Fe2CoO9_relaxed.cif,0.99765,-1.2610756088990611,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe2CoO9_relaxed.cif,-1.3238369,Li2Fe2CoO9,2.5714285714285716,1.3477115902938006
DiffCSP-gen,formula_Li2B3P_relaxed.cif,0.99859273,-0.4938275190542505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2B3P_relaxed.cif,-0.2887724,Li2B3P,4.0,1.4142135623730951
DiffCSP-gen,formula_Li2CoBPN5_relaxed.cif,1.0005827,-0.2301274268020131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CoBPN5_relaxed.cif,-0.7300695,Li2CoBPN5,2.2,0.9797958971132712
DiffCSP-gen,formula_LiAl5O9_relaxed.cif,0.99836874,-0.2164261295328352,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAl5O9_relaxed.cif,-2.8305247,LiAl5O9,3.1333333333333333,1.203698005684519
DiffCSP-gen,formula_Li5Fe2S5_relaxed.cif,-0.0018137619,-1.556384639989293,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe2S5_relaxed.cif,-1.0944613,Li5Fe2S5,2.75,0.82915619758885
DiffCSP-gen,formula_Li7VO6_relaxed.cif,0.99773836,-0.173623502054587,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7VO6_relaxed.cif,-2.2789164,Li7VO6,3.9285714285714284,1.1627728997214077
DiffCSP-gen,formula_Li3NiPO4_relaxed.cif,0.99803114,-0.3758342832279979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3NiPO4_relaxed.cif,-2.1273625,Li3NiPO4,2.388888888888889,1.253390463630942
DiffCSP-gen,formula_LiAlHF5_relaxed.cif,1.0017229,-0.7262343253340003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlHF5_relaxed.cif,-3.2065384,LiAlHF5,2.0625,1.3448396744593758
DiffCSP-gen,formula_Li2Mg3In_relaxed.cif,-0.0010690279,-0.0093995138860328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mg3In_relaxed.cif,-0.13279702,Li2Mg3In,10.0,1.1547005383792515
DiffCSP-gen,formula_Li6VCo2TeO10_relaxed.cif,0.99886346,-0.7910678873387911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6VCo2TeO10_relaxed.cif,-1.9820303,Li6VCo2TeO10,3.35,1.1521718621802912
DiffCSP-gen,formula_Li7Si2HgO10_relaxed.cif,0.9978843,-0.1632561142965554,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Si2HgO10_relaxed.cif,-2.2011564,Li7Si2HgO10,2.25,1.2196310917650468
DiffCSP-gen,formula_Li3Fe2CoO8_relaxed.cif,-0.0017467104,-0.1070625105573864,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe2CoO8_relaxed.cif,-1.5762557,Li3Fe2CoO8,3.5714285714285716,1.049781318335648
DiffCSP-gen,formula_Li(MoO2)2_relaxed.cif,0.9970187,-0.163482287803447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(MoO2)2_relaxed.cif,-1.9376935,Li(MoO2)2,3.9285714285714284,1.4374722712498647
DiffCSP-gen,formula_Li4As3O13_relaxed.cif,1.0005476,-1.3378342828796723,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4As3O13_relaxed.cif,-1.6169513,Li4As3O13,1.9,1.044030650891055
DiffCSP-gen,formula_Li4Mn3Fe(OF3)3_relaxed.cif,0.99963856,-0.1995686806992262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Mn3Fe(OF3)3_relaxed.cif,-2.6974971,Li4Mn3Fe(OF3)3,2.95,1.0712142642814275
DiffCSP-gen,formula_Li3Mn3NiO9_relaxed.cif,0.00039317086,-1.802982757370181,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn3NiO9_relaxed.cif,-1.7438391,Li3Mn3NiO9,3.75,1.14564392373896
DiffCSP-gen,formula_LaPr2In5_relaxed.cif,0.00015369058,-5.449237991659296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaPr2In5_relaxed.cif,-0.49962696,LaPr2In5,12.0,0.0
DiffCSP-gen,formula_Li(CF4)3_relaxed.cif,1.0017111,-2.820142369102536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(CF4)3_relaxed.cif,-2.0522108,Li(CF4)3,1.5,1.0
DiffCSP-gen,formula_LaTiGa_relaxed.cif,-0.0006079301,-1.4558892771215202e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTiGa_relaxed.cif,-0.44740307,LaTiGa,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Li5Fe(HO3)2_relaxed.cif,0.9991152,-2.037153190383208,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe(HO3)2_relaxed.cif,-1.8448932,Li5Fe(HO3)2,3.0,1.6035674514745464
DiffCSP-gen,formula_LiAs6O13_relaxed.cif,1.0004158,-2.962339395224655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAs6O13_relaxed.cif,-1.64833,LiAs6O13,2.05,1.023474474522936
DiffCSP-gen,formula_Li7CrF8_relaxed.cif,0.9979433,-2.017247200873567e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7CrF8_relaxed.cif,-2.9511256,Li7CrF8,4.75,1.75
DiffCSP-gen,formula_Li2VCu(NiO3)2_relaxed.cif,-0.0013198406,-0.0227666157080606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2VCu(NiO3)2_relaxed.cif,-1.635423,Li2VCu(NiO3)2,4.25,1.479019945774904
DiffCSP-gen,formula_Li7MnCoNiO9_relaxed.cif,0.001033403,-0.488532243168515,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7MnCoNiO9_relaxed.cif,-1.7199628,Li7MnCoNiO9,3.3684210526315788,1.1337189067651587
DiffCSP-gen,formula_LaZnAgPb_relaxed.cif,-0.000421457,-0.3000032424524888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZnAgPb_relaxed.cif,-0.3536719,LaZnAgPb,8.0,0.0
DiffCSP-gen,formula_Li5Si3N4_relaxed.cif,0.99810994,-0.2322101530093464,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Si3N4_relaxed.cif,-0.9776828,Li5Si3N4,2.0,0.5773502691896257
DiffCSP-gen,formula_LiAlGaPt_relaxed.cif,-0.0021210015,-0.247103713539423,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlGaPt_relaxed.cif,-0.7175411,LiAlGaPt,8.0,0.0
DiffCSP-gen,formula_Li8Zr2Pb5_relaxed.cif,-0.000491336,-1.1984961550192053,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li8Zr2Pb5_relaxed.cif,-0.26937672,Li8Zr2Pb5,7.533333333333333,2.0612833111653743
DiffCSP-gen,formula_Li6TiO6_relaxed.cif,1.0002975,-0.12282179185204,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6TiO6_relaxed.cif,-2.4113631,Li6TiO6,4.230769230769231,0.6965680875490321
DiffCSP-gen,formula_Li4Cr3CuO8_relaxed.cif,-0.0017778091,-2.1818087687546002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Cr3CuO8_relaxed.cif,-2.1435027,Li4Cr3CuO8,6.0,0.0
DiffCSP-gen,formula_Li9O5_relaxed.cif,0.9995434,-0.0815417994877547,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9O5_relaxed.cif,-1.927592,Li9O5,3.9285714285714284,1.6241167144145818
DiffCSP-gen,formula_Li5MgZn2_relaxed.cif,-0.0023660213,-1.466059857667348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5MgZn2_relaxed.cif,-0.10376724,Li5MgZn2,6.75,1.0897247358851685
DiffCSP-gen,formula_Li2Er2Co2Ge13_relaxed.cif,-0.00064041466,-2.315207092583286,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Er2Co2Ge13_relaxed.cif,-0.34586263,Li2Er2Co2Ge13,5.7894736842105265,3.0535388851284817
DiffCSP-gen,formula_Li4V4O7F5_relaxed.cif,1.0006632,-0.1692482687118509,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4V4O7F5_relaxed.cif,-2.729846,Li4V4O7F5,2.55,1.0712142642814273
DiffCSP-gen,formula_Li7TiCuSiO10_relaxed.cif,0.072950326,-0.2224453605992145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7TiCuSiO10_relaxed.cif,-2.3683214,Li7TiCuSiO10,3.0,1.4142135623730951
DiffCSP-gen,formula_Li3MgAl6O10_relaxed.cif,1.0001202,-0.2546198182466325,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MgAl6O10_relaxed.cif,-3.032657,Li3MgAl6O10,3.0,0.7071067811865476
DiffCSP-gen,formula_Li6TiCrO7F3_relaxed.cif,0.999876,-0.4358058771592524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6TiCrO7F3_relaxed.cif,-2.541108,Li6TiCrO7F3,2.611111111111111,1.3391078659104387
DiffCSP-gen,formula_Li2CuWO4_relaxed.cif,0.9958495,-1.3645168948028177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CuWO4_relaxed.cif,-1.893865,Li2CuWO4,3.75,0.4330127018922193
DiffCSP-gen,formula_Li4AlCrCoS8_relaxed.cif,0.020803891,-0.077268028815028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4AlCrCoS8_relaxed.cif,-1.1787928,Li4AlCrCoS8,4.266666666666667,1.339983416149452
DiffCSP-gen,formula_Li2Al5CuNiO11_relaxed.cif,0.998827,-0.3116252871645646,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Al5CuNiO11_relaxed.cif,-2.6446283,Li2Al5CuNiO11,3.6,0.9695359714832659
DiffCSP-gen,formula_Li2TiVFeO5_relaxed.cif,0.9973744,-0.1211559599715706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TiVFeO5_relaxed.cif,-2.5208664,Li2TiVFeO5,5.0,0.8944271909999159
DiffCSP-gen,formula_Li7FeO6_relaxed.cif,-0.0027760863,-0.0819645446469141,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7FeO6_relaxed.cif,-1.9413918,Li7FeO6,4.571428571428571,1.1157499537009508
DiffCSP-gen,formula_Li2YGa(GeO3)4_relaxed.cif,0.99932086,-0.1597769203505172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2YGa(GeO3)4_relaxed.cif,-2.4040458,Li2YGa(GeO3)4,2.5,1.5329709716755893
DiffCSP-gen,formula_Li7W2O11_relaxed.cif,0.99773574,-0.3929578836231681,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7W2O11_relaxed.cif,-2.1401474,Li7W2O11,3.55,1.2835497652993435
DiffCSP-gen,formula_Li5TiV2O9_relaxed.cif,0.9990698,-1.9130950360285983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TiV2O9_relaxed.cif,-2.6064644,Li5TiV2O9,3.411764705882353,1.4575896109839843
DiffCSP-gen,formula_LiAc2Ga_relaxed.cif,-0.0014887936,3.275102888636376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAc2Ga_relaxed.cif,-0.21525523,LiAc2Ga,8.0,0.0
DiffCSP-gen,formula_Li5Y2Fe2CuO10_relaxed.cif,0.0036604628,-3.748092466475944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Y2Fe2CuO10_relaxed.cif,-2.360657,Li5Y2Fe2CuO10,3.85,1.061838029079765
DiffCSP-gen,formula_LaY2MgCu2SnSb_relaxed.cif,-9.222329e-05,-0.0543896064426902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaY2MgCu2SnSb_relaxed.cif,-0.60022205,LaY2MgCu2SnSb,5.625,1.79843682124227
DiffCSP-gen,formula_Li5Si4O9_relaxed.cif,0.9987923,-0.4199731717124559,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Si4O9_relaxed.cif,-2.691477,Li5Si4O9,2.2777777777777777,0.9891385452647142
DiffCSP-gen,formula_Li2NF7_relaxed.cif,0.99867797,-0.3482326138793038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2NF7_relaxed.cif,-1.6762309,Li2NF7,2.0,1.0
DiffCSP-gen,formula_Li2Ce2Si5Pd_relaxed.cif,2.9426068e-05,-0.0569643672260825,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ce2Si5Pd_relaxed.cif,-0.610337,Li2Ce2Si5Pd,6.0,3.03315017762062
DiffCSP-gen,formula_LaTl2_relaxed.cif,-0.00039887428,-8.227340744678512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTl2_relaxed.cif,-0.38332188,LaTl2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_LaPr3_relaxed.cif,-0.000893794,-0.5173183164649496,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaPr3_relaxed.cif,0.015855044,LaPr3,12.0,0.0
DiffCSP-gen,formula_Li8WN6_relaxed.cif,0.9987391,-0.3887697002155655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li8WN6_relaxed.cif,-0.73839915,Li8WN6,2.7333333333333334,1.6519348924485155
DiffCSP-gen,formula_Li4Al3AsO10_relaxed.cif,0.9977901,-0.1557059906419259,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Al3AsO10_relaxed.cif,-2.4991317,Li4Al3AsO10,3.2222222222222223,1.617802197617893
DiffCSP-gen,formula_Li4Fe(PO4)3_relaxed.cif,0.9994632,-0.2483647868382171,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Fe(PO4)3_relaxed.cif,-2.4732475,Li4Fe(PO4)3,1.95,1.3219304066402287
DiffCSP-gen,formula_Li7VFeO9_relaxed.cif,0.9977417,-1.1747052667475275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7VFeO9_relaxed.cif,-2.026356,Li7VFeO9,2.7777777777777777,1.4358719981466763
DiffCSP-gen,formula_Li4Fe5CoO10_relaxed.cif,0.99748385,-0.0253133762889376,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Fe5CoO10_relaxed.cif,-1.9054855,Li4Fe5CoO10,5.2,0.812403840463596
DiffCSP-gen,formula_Li3Co2Bi2O7_relaxed.cif,0.9979613,-1.0179493065395615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Co2Bi2O7_relaxed.cif,-1.6938258,Li3Co2Bi2O7,3.0714285714285716,1.0326308782000686
DiffCSP-gen,formula_Li5FeCoWO8_relaxed.cif,0.996696,-0.4107107305079556,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5FeCoWO8_relaxed.cif,-2.1309083,Li5FeCoWO8,4.0,1.6583123951777
DiffCSP-gen,formula_Li5CaGe6_relaxed.cif,0.000977613,-1.475629094245781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5CaGe6_relaxed.cif,-0.36019492,Li5CaGe6,7.833333333333333,2.074983266331455
DiffCSP-gen,formula_Li2Mo3O7_relaxed.cif,0.99752855,-2.5016190340461266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mo3O7_relaxed.cif,-2.029322,Li2Mo3O7,2.8333333333333335,0.8975274678557508
DiffCSP-gen,formula_Li2IrF8_relaxed.cif,0.9993144,-0.10777032735122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2IrF8_relaxed.cif,-2.2235007,Li2IrF8,1.8181818181818181,1.4024771473219555
DiffCSP-gen,formula_Li6Co2O7_relaxed.cif,0.9989865,-0.1481256236191639,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6Co2O7_relaxed.cif,-1.8611788,Li6Co2O7,3.8,1.32664991614216
DiffCSP-gen,formula_Li3AlCuOF10_relaxed.cif,0.99976194,-0.1134952370220641,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3AlCuOF10_relaxed.cif,-2.6021605,Li3AlCuOF10,2.4375,1.4986973510352248
DiffCSP-gen,formula_Li3Mn(SiO3)3_relaxed.cif,0.99918365,-1.3740060207477964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn(SiO3)3_relaxed.cif,-2.7449389,Li3Mn(SiO3)3,2.3125,1.2103072956898178
DiffCSP-gen,formula_Li6Si2Ni_relaxed.cif,-0.0003376156,-0.544021589142246,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6Si2Ni_relaxed.cif,-0.27136686,Li6Si2Ni,5.666666666666667,2.96273147243853
DiffCSP-gen,formula_Li3Y2Cr2Cu2Se7_relaxed.cif,0.026684899,-0.0526103377743067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Y2Cr2Cu2Se7_relaxed.cif,-1.1032096,Li3Y2Cr2Cu2Se7,4.9375,1.5995604865087159
DiffCSP-gen,formula_Li3CuS3_relaxed.cif,0.0033713877,-1.560708041819423e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CuS3_relaxed.cif,-1.1467316,Li3CuS3,4.071428571428571,1.4374722712498649
DiffCSP-gen,formula_LiAcPmGa_relaxed.cif,-0.0018564165,-7.745091053376934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAcPmGa_relaxed.cif,-0.23893878,LiAcPmGa,8.0,0.0
DiffCSP-gen,formula_Li4ZnFe2O9_relaxed.cif,0.9961858,-0.0828024175847349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4ZnFe2O9_relaxed.cif,-1.6318605,Li4ZnFe2O9,3.0,1.4577379737113252
DiffCSP-gen,formula_Li3MnCuO4_relaxed.cif,-0.00018036738,-1.336164912141447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MnCuO4_relaxed.cif,-1.8169341,Li3MnCuO4,4.111111111111111,0.8089010988089465
DiffCSP-gen,formula_Li3MgVZnNi2O7_relaxed.cif,0.9976679,-0.5570337883715494,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MgVZnNi2O7_relaxed.cif,-1.9943005,Li3MgVZnNi2O7,4.666666666666667,0.699205898780101
DiffCSP-gen,formula_Li3V5O9F_relaxed.cif,0.9993458,-0.4630327383252467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V5O9F_relaxed.cif,-2.5161753,Li3V5O9F,4.111111111111111,0.8748897637790901
DiffCSP-gen,formula_Li_relaxed.cif,-0.0030332953,-4.510669742515393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li_relaxed.cif,0.03190483,Li,8.0,0.0
DiffCSP-gen,formula_Li5V3O10_relaxed.cif,0.99936616,-0.4498240252018596,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5V3O10_relaxed.cif,-2.4332485,Li5V3O10,2.2777777777777777,1.2825995978461329
DiffCSP-gen,formula_LaSmZrNiSnGe4_relaxed.cif,-0.00017716736,-0.0535822677745856,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSmZrNiSnGe4_relaxed.cif,-0.6659032,LaSmZrNiSnGe4,4.0,2.8284271247461903
DiffCSP-gen,formula_Li2Bi3Br4O5_relaxed.cif,0.9988067,-0.3073565786375465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Bi3Br4O5_relaxed.cif,-1.4884425,Li2Bi3Br4O5,2.9285714285714284,1.533636468113135
DiffCSP-gen,formula_Li2TiO4_relaxed.cif,0.9992404,-0.6887021289021401,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TiO4_relaxed.cif,-2.4905806,Li2TiO4,3.0,1.4142135623730951
DiffCSP-gen,formula_Li2TiFe2O7_relaxed.cif,0.97345674,-0.1785787955888828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TiFe2O7_relaxed.cif,-2.1440375,Li2TiFe2O7,3.3333333333333335,0.9428090415820634
DiffCSP-gen,formula_Li2MgAg_relaxed.cif,-0.0006581098,-1.1695459387478706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgAg_relaxed.cif,-0.14994007,Li2MgAg,8.0,0.0
DiffCSP-gen,formula_Li5TiMnO7_relaxed.cif,0.9929488,-1.4124691393402382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TiMnO7_relaxed.cif,-2.4085698,Li5TiMnO7,3.7142857142857144,1.6225452416572212
DiffCSP-gen,formula_Li2YCrO4_relaxed.cif,0.9990356,-0.4266985681045396,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2YCrO4_relaxed.cif,-2.7528682,Li2YCrO4,5.25,0.6614378277661477
DiffCSP-gen,formula_Li3TiFe(CuO2)5_relaxed.cif,0.00024565682,-0.1242950385630246,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3TiFe(CuO2)5_relaxed.cif,-1.6743995,Li3TiFe(CuO2)5,3.8,0.9797958971132712
DiffCSP-gen,formula_Li2Fe2O4F_relaxed.cif,0.9966557,-0.9257431676918572,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe2O4F_relaxed.cif,-2.05809,Li2Fe2O4F,3.5555555555555554,1.0657403385139377
DiffCSP-gen,formula_Li4W2OF12_relaxed.cif,1.0004914,-1.237872468645269,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4W2OF12_relaxed.cif,-2.9165988,Li4W2OF12,2.473684210526316,1.1862555441668048
DiffCSP-gen,formula_LiCaMgCd_relaxed.cif,-0.0018251911,-5.425489731865186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCaMgCd_relaxed.cif,-0.16550507,LiCaMgCd,8.0,0.0
DiffCSP-gen,formula_Li3V3Cu2O11_relaxed.cif,0.998742,-0.1406030978297341,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V3Cu2O11_relaxed.cif,-2.0596638,Li3V3Cu2O11,2.789473684210526,1.195559651747426
DiffCSP-gen,formula_Li5TaCuPtSe8_relaxed.cif,0.9975654,-0.0358619658410795,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TaCuPtSe8_relaxed.cif,-1.0928881,Li5TaCuPtSe8,3.5,1.118033988749895
DiffCSP-gen,formula_Li2VFeO4_relaxed.cif,0.99707437,-0.8570946556285308,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2VFeO4_relaxed.cif,-2.2400873,Li2VFeO4,3.375,1.2183492931011204
DiffCSP-gen,formula_Li(TbC)3_relaxed.cif,7.138029e-05,-1.112960219261859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(TbC)3_relaxed.cif,-0.28931385,Li(TbC)3,3.2857142857142856,3.010186786529354
DiffCSP-gen,formula_LaSmZnAg_relaxed.cif,0.00033620372,-6.186170544717584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSmZnAg_relaxed.cif,-0.276647,LaSmZnAg,8.0,0.0
DiffCSP-gen,formula_Li2Ce3Sc2Se7_relaxed.cif,1.0052084,-1.5291872193836545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ce3Sc2Se7_relaxed.cif,-1.9875079,Li2Ce3Sc2Se7,6.0,0.0
DiffCSP-gen,formula_Li6BiO3F4_relaxed.cif,0.99971664,-0.1799284225016194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6BiO3F4_relaxed.cif,-2.5047877,Li6BiO3F4,3.4285714285714284,0.8206518066482897
DiffCSP-gen,formula_Li5SbPtO7_relaxed.cif,0.9977025,-2.761093521816413,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5SbPtO7_relaxed.cif,-1.8773524,Li5SbPtO7,3.4285714285714284,1.178030178747903
DiffCSP-gen,formula_Li6Cd3InS8_relaxed.cif,0.99922156,-1.0424412943030696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6Cd3InS8_relaxed.cif,-1.1493571,Li6Cd3InS8,4.611111111111111,1.1124991330278213
DiffCSP-gen,formula_Li2Fe3(PO4)3_relaxed.cif,0.99911,-0.8513409775887147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe3(PO4)3_relaxed.cif,-2.361013,Li2Fe3(PO4)3,2.25,1.2599603168354152
DiffCSP-gen,formula_Li2Co2O5_relaxed.cif,1.0001959,-0.2123199750625085,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Co2O5_relaxed.cif,-1.4648863,Li2Co2O5,2.611111111111111,1.208253509496197
DiffCSP-gen,formula_Li3Nb2VP3_relaxed.cif,-0.0014963448,-1.1140472372520148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Nb2VP3_relaxed.cif,-0.7391759,Li3Nb2VP3,6.666666666666667,2.260776661041756
DiffCSP-gen,formula_LiCa8Pt2N7_relaxed.cif,0.0020505302,-0.0972630959002187,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCa8Pt2N7_relaxed.cif,-0.84848714,LiCa8Pt2N7,2.611111111111111,1.0613873985857112
DiffCSP-gen,formula_Li2CuS3_relaxed.cif,0.99862325,-0.1400402458053118,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CuS3_relaxed.cif,-0.9816023,Li2CuS3,3.1666666666666665,1.674979270186815
DiffCSP-gen,formula_Li5Mn4O11_relaxed.cif,0.9965396,-0.1031018339441585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn4O11_relaxed.cif,-1.9211303,Li5Mn4O11,3.15,0.852936105461599
DiffCSP-gen,formula_Li2MgGa_relaxed.cif,-0.0011734143,-1.814362222665333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgGa_relaxed.cif,-0.22772807,Li2MgGa,8.0,0.0
DiffCSP-gen,formula_LaRhN2_relaxed.cif,-0.0013014339,-2.8262776056828103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaRhN2_relaxed.cif,-0.9142066,LaRhN2,4.0,2.449489742783178
DiffCSP-gen,formula_LiCeO2_relaxed.cif,0.99671304,-0.2250874628691855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCeO2_relaxed.cif,-3.1056423,LiCeO2,3.0,1.0
DiffCSP-gen,formula_Li5VF8_relaxed.cif,1.0008698,-1.6059036131034552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5VF8_relaxed.cif,-3.0998592,Li5VF8,3.4285714285714284,1.1780301787479033
DiffCSP-gen,formula_Li4CeCo(NiO4)2_relaxed.cif,0.99783707,-0.0820232205762687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4CeCo(NiO4)2_relaxed.cif,-1.9492655,Li4CeCo(NiO4)2,4.125,1.2183492931011204
DiffCSP-gen,formula_Li6MnVF12_relaxed.cif,1.0001873,-0.6732936349466906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6MnVF12_relaxed.cif,-3.0755064,Li6MnVF12,3.4,1.0677078252031311
DiffCSP-gen,formula_Li11B2O5_relaxed.cif,0.99765956,-0.070755804076927,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li11B2O5_relaxed.cif,-1.6050711,Li11B2O5,2.0555555555555554,0.7797593804232335
DiffCSP-gen,formula_LaZnRh_relaxed.cif,-0.0007857755,-6.367538495320131e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZnRh_relaxed.cif,-0.68601537,LaZnRh,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Li2Er6BiO11_relaxed.cif,0.99875295,-4.257831631167411,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Er6BiO11_relaxed.cif,-3.457642,Li2Er6BiO11,3.65,1.7109938632268675
DiffCSP-gen,formula_Li7Ga4S9_relaxed.cif,0.99778295,-0.5160325518011718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Ga4S9_relaxed.cif,-1.2760541,Li7Ga4S9,3.8,1.0295630140987
DiffCSP-gen,formula_LiBRh3_relaxed.cif,-0.0014456064,-0.8368763445823304,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBRh3_relaxed.cif,-0.40540218,LiBRh3,4.8,3.919183588453085
DiffCSP-gen,formula_Li3Mg(SiPd)2_relaxed.cif,0.00019890442,-2.961782051341573,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mg(SiPd)2_relaxed.cif,-0.5108572,Li3Mg(SiPd)2,6.375,1.4086784586980805
DiffCSP-gen,formula_Li3V4AgO12_relaxed.cif,0.99958575,-1.0195218134506376,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V4AgO12_relaxed.cif,-2.1987479,Li3V4AgO12,2.05,1.116915395184434
DiffCSP-gen,formula_Li4As2Pd_relaxed.cif,-0.0013675168,-0.0601643230787434,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4As2Pd_relaxed.cif,-0.7132133,Li4As2Pd,7.285714285714286,1.0301575072754257
DiffCSP-gen,formula_Li2ScFeCuO5_relaxed.cif,0.007861339,-0.117520360692743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2ScFeCuO5_relaxed.cif,-2.2131922,Li2ScFeCuO5,2.3,1.676305461424021
DiffCSP-gen,formula_LaZrO3_relaxed.cif,0.99637616,-0.522660003623209,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZrO3_relaxed.cif,-3.5634718,LaZrO3,3.6,1.9595917942265426
DiffCSP-gen,formula_Li8MgZnNi2Ge_relaxed.cif,-0.0017366186,-0.0467950733638409,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li8MgZnNi2Ge_relaxed.cif,-0.19054878,Li8MgZnNi2Ge,5.230769230769231,3.0167187001734734
DiffCSP-gen,formula_Li2MgMn5O8_relaxed.cif,0.000639122,-1.2811951461340688e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgMn5O8_relaxed.cif,-2.1481066,Li2MgMn5O8,4.625,0.9270248108869579
DiffCSP-gen,formula_Li4Mn3FeCoO11_relaxed.cif,0.9985584,-0.1563944422737099,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Mn3FeCoO11_relaxed.cif,-1.7990408,Li4Mn3FeCoO11,3.5,1.161895003862225
DiffCSP-gen,formula_Li(CoO2)2_relaxed.cif,0.98362744,-1.627669327286458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(CoO2)2_relaxed.cif,-1.4897436,Li(CoO2)2,4.142857142857143,1.355261854357877
DiffCSP-gen,formula_Li5Ni(OF)3_relaxed.cif,0.9985324,-0.1351151521106714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Ni(OF)3_relaxed.cif,-2.2545738,Li5Ni(OF)3,3.75,1.4215601757693317
DiffCSP-gen,formula_Li7La2VO8_relaxed.cif,0.9986441,-0.556542022875466,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7La2VO8_relaxed.cif,-2.603553,Li7La2VO8,3.2222222222222223,0.9749960430435692
DiffCSP-gen,formula_Li3V2(FeO4)3_relaxed.cif,-0.0018452406,-1.6039031288103922,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V2(FeO4)3_relaxed.cif,-1.9904137,Li3V2(FeO4)3,2.65,1.2757350822173072
DiffCSP-gen,formula_Li2GaWO6_relaxed.cif,0.9988289,-1.3334085025913892e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2GaWO6_relaxed.cif,-2.2118478,Li2GaWO6,3.6,1.2
DiffCSP-gen,formula_Li(FeO2)2_relaxed.cif,0.9962429,-0.0614949637870431,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(FeO2)2_relaxed.cif,-1.6929495,Li(FeO2)2,4.428571428571429,1.049781318335648
DiffCSP-gen,formula_LaSi3Pd_relaxed.cif,0.00056965277,-0.10657473447622,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSi3Pd_relaxed.cif,-0.72637105,LaSi3Pd,7.0,5.019960159204453
DiffCSP-gen,formula_Li2ErSn3As6Au7_relaxed.cif,0.00058692694,-0.1384256628503395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2ErSn3As6Au7_relaxed.cif,-0.35072708,Li2ErSn3As6Au7,5.157894736842105,2.3899605346826798
DiffCSP-gen,formula_Li3YVCo(TeO6)2_relaxed.cif,0.6853168,-0.3408569842169602,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3YVCo(TeO6)2_relaxed.cif,-2.1880388,Li3YVCo(TeO6)2,3.25,1.4448183276799889
DiffCSP-gen,formula_Li3Mn2Ge2O11_relaxed.cif,0.99930227,-0.0903549700078309,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn2Ge2O11_relaxed.cif,-1.8709598,Li3Mn2Ge2O11,3.0555555555555554,1.2680791345014808
DiffCSP-gen,formula_Li2MgSb_relaxed.cif,0.08529367,-8.871904710975916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgSb_relaxed.cif,-0.530268,Li2MgSb,12.0,0.0
DiffCSP-gen,formula_Li3CeSb2_relaxed.cif,-0.00091386586,-1.604112415244751e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CeSb2_relaxed.cif,-0.8214592,Li3CeSb2,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_LaTm5HfTe10_relaxed.cif,1.0000533,-0.0450623762828403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTm5HfTe10_relaxed.cif,-1.5288615,LaTm5HfTe10,4.294117647058823,1.5248801643312613
DiffCSP-gen,formula_Li2MgCd_relaxed.cif,-0.00264908,-1.5690302602608425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgCd_relaxed.cif,-0.15168434,Li2MgCd,8.0,0.0
DiffCSP-gen,formula_LaTl2Cd_relaxed.cif,-0.00016531721,-1.0837305166555051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTl2Cd_relaxed.cif,-0.3261052,LaTl2Cd,8.0,0.0
DiffCSP-gen,formula_Li9H4_relaxed.cif,-0.0027959011,-0.4423634559298753,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9H4_relaxed.cif,0.004210472,Li9H4,3.6153846153846154,1.733758103013022
DiffCSP-gen,formula_Li2VF7_relaxed.cif,1.0000787,-0.6722702909554046,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2VF7_relaxed.cif,-2.9217098,Li2VF7,1.6,1.4966629547095764
DiffCSP-gen,formula_Li3Bi4O9_relaxed.cif,1.000593,-5.020905376285605,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Bi4O9_relaxed.cif,-1.7489275,Li3Bi4O9,2.9375,1.1439378261076953
DiffCSP-gen,formula_Li7NiS5O_relaxed.cif,0.99742126,-0.375841037268447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7NiS5O_relaxed.cif,-1.3659594,Li7NiS5O,2.4285714285714284,1.4498416521560316
DiffCSP-gen,formula_Li4CeSe2O9_relaxed.cif,0.999171,-0.8217469571105224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4CeSe2O9_relaxed.cif,-2.2043478,Li4CeSe2O9,2.1875,1.184205957593526
DiffCSP-gen,formula_Li2Cu4SiSn2Pd_relaxed.cif,0.0011350065,-1.0647820608760952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Cu4SiSn2Pd_relaxed.cif,-0.23910522,Li2Cu4SiSn2Pd,6.8,3.1874754901018454
DiffCSP-gen,formula_Li4Te3O11_relaxed.cif,0.9978211,-1.3885173904971226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Te3O11_relaxed.cif,-1.7860874,Li4Te3O11,2.888888888888889,1.286204100310025
DiffCSP-gen,formula_LiAlO2_relaxed.cif,0.9994519,-3.1835041329295445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlO2_relaxed.cif,-3.029233,LiAlO2,4.5,1.5
DiffCSP-gen,formula_Li5VCuRuO8_relaxed.cif,0.00061137974,-0.2059519489139813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5VCuRuO8_relaxed.cif,-2.0007691,Li5VCuRuO8,4.25,1.3919410907075054
DiffCSP-gen,formula_LaTiNi2O5_relaxed.cif,1.0002047,-3.4529262067904627,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTiNi2O5_relaxed.cif,-2.330019,LaTiNi2O5,2.888888888888889,0.8748897637790901
DiffCSP-gen,formula_LiCo(PO3)2_relaxed.cif,1.0004518,-0.1981501576496101,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCo(PO3)2_relaxed.cif,-2.4090343,LiCo(PO3)2,2.0,1.1832159566199232
DiffCSP-gen,formula_Li2InGe2Rh_relaxed.cif,-3.8903207e-05,-0.0746793788101041,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2InGe2Rh_relaxed.cif,-0.35892284,Li2InGe2Rh,4.333333333333333,2.1343747458109497
DiffCSP-gen,formula_Li(FeO2)3_relaxed.cif,0.9971862,-0.1722285086755841,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(FeO2)3_relaxed.cif,-1.6213208,Li(FeO2)3,3.0,1.3416407864998738
DiffCSP-gen,formula_Li2InIr_relaxed.cif,-0.0017100647,-1.4839807616769512e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2InIr_relaxed.cif,-0.2589652,Li2InIr,8.0,0.0
DiffCSP-gen,formula_Li2MgO2_relaxed.cif,1.000197,-2.7243709293403965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgO2_relaxed.cif,-2.4344425,Li2MgO2,4.4,0.7999999999999999
DiffCSP-gen,formula_LaTlTe2_relaxed.cif,1.0005447,1.908288522245776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTlTe2_relaxed.cif,-1.2451069,LaTlTe2,6.0,0.0
DiffCSP-gen,formula_Li3Cd2Fe(MoO6)2_relaxed.cif,0.9984007,-0.3556112959778318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Cd2Fe(MoO6)2_relaxed.cif,-1.8674533,Li3Cd2Fe(MoO6)2,2.5,1.5329709716755893
DiffCSP-gen,formula_Li2SnAu_relaxed.cif,-0.0014314055,-0.8404690404230742,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2SnAu_relaxed.cif,-0.49020025,Li2SnAu,8.0,0.0
DiffCSP-gen,formula_LaPmRuPt_relaxed.cif,-0.0014345571,-1.5454233801150832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaPmRuPt_relaxed.cif,-0.6428101,LaPmRuPt,8.0,0.0
DiffCSP-gen,formula_Li4Mn5O10_relaxed.cif,0.8749733,-0.1524400406159232,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Mn5O10_relaxed.cif,-2.0583174,Li4Mn5O10,3.8947368421052633,0.9676198058342228
DiffCSP-gen,formula_Li5V2F11_relaxed.cif,1.0007768,-0.4305965609457921,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5V2F11_relaxed.cif,-3.1692436,Li5V2F11,3.388888888888889,1.0613873985857112
DiffCSP-gen,formula_Li5PtF10_relaxed.cif,0.99989104,-1.1026767151675314,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5PtF10_relaxed.cif,-2.518417,Li5PtF10,3.3125,1.1021995055342748
DiffCSP-gen,formula_LiAg_relaxed.cif,-0.0018356442,-1.8136947484022885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAg_relaxed.cif,-0.22453055,LiAg,8.0,0.0
DiffCSP-gen,formula_Li3Fe4WO8_relaxed.cif,0.9981061,-0.1171963660970707,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe4WO8_relaxed.cif,-1.93073,Li3Fe4WO8,4.625,1.4523687548277813
DiffCSP-gen,formula_Li2Mn2O5_relaxed.cif,0.9986632,-0.2026770685573354,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn2O5_relaxed.cif,-1.9999585,Li2Mn2O5,4.0,1.0
DiffCSP-gen,formula_LiBF4_relaxed.cif,0.9999869,-1.4974809635477948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBF4_relaxed.cif,-3.213721,LiBF4,2.0,1.4142135623730951
DiffCSP-gen,formula_LiCa2TiTlVSO7_relaxed.cif,0.99623847,-5.584792385458317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCa2TiTlVSO7_relaxed.cif,-2.5683126,LiCa2TiTlVSO7,3.0,2.2677868380553634
DiffCSP-gen,formula_Li6FeSi2GeRh2_relaxed.cif,-0.0013069883,-0.0561035702993518,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6FeSi2GeRh2_relaxed.cif,-0.42464426,Li6FeSi2GeRh2,5.916666666666667,2.1392496088322392
DiffCSP-gen,formula_LiAlZnCd_relaxed.cif,-0.0021764897,-1.1461757729065294,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlZnCd_relaxed.cif,-0.16418397,LiAlZnCd,8.0,0.0
DiffCSP-gen,formula_Li2LaTb_relaxed.cif,-0.0012630783,-7.52035242657555e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2LaTb_relaxed.cif,0.23502338,Li2LaTb,8.0,0.0
DiffCSP-gen,formula_Li5(Se2O5)2_relaxed.cif,0.999262,-0.5793427690916239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5(Se2O5)2_relaxed.cif,-1.7651229,Li5(Se2O5)2,2.0526315789473686,1.1458705819514339
DiffCSP-gen,formula_Li3(CoO2)4_relaxed.cif,0.002976045,-3.182533152771992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3(CoO2)4_relaxed.cif,-1.6451186,Li3(CoO2)4,4.8,1.4696938456699067
DiffCSP-gen,formula_Li3Sb2F11_relaxed.cif,1.0020823,-0.7281096639852791,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Sb2F11_relaxed.cif,-2.8875303,Li3Sb2F11,2.9375,1.4776988021921111
DiffCSP-gen,formula_LiC2F7_relaxed.cif,1.0014374,-1.2581886921216594,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiC2F7_relaxed.cif,-2.0599122,LiC2F7,1.7,1.1
DiffCSP-gen,formula_Li3Hf3WO9_relaxed.cif,0.99858296,-0.5066837073896234,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Hf3WO9_relaxed.cif,-3.1750484,Li3Hf3WO9,4.0625,1.197327753791751
DiffCSP-gen,formula_Li5ZnSi3O11_relaxed.cif,0.9986476,-0.1996745325109778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5ZnSi3O11_relaxed.cif,-2.5278566,Li5ZnSi3O11,2.1,1.1357816691600549
DiffCSP-gen,formula_Li5Fe2Co2O9_relaxed.cif,0.012171958,-0.2427620382363434,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe2Co2O9_relaxed.cif,-1.8665662,Li5Fe2Co2O9,4.611111111111111,0.8258927081843613
DiffCSP-gen,formula_Li3Ag(SO4)2_relaxed.cif,1.0000885,-2.059225672616353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ag(SO4)2_relaxed.cif,-2.0426922,Li3Ag(SO4)2,2.142857142857143,1.4069796859708723
DiffCSP-gen,formula_LiBe2CuF10_relaxed.cif,1.0015343,-0.1146839962967797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBe2CuF10_relaxed.cif,-2.6801653,LiBe2CuF10,1.6428571428571428,1.1088696211614302
DiffCSP-gen,formula_Li3Cu2(PO4)3_relaxed.cif,0.9996102,-0.2780211244828803,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Cu2(PO4)3_relaxed.cif,-2.1787336,Li3Cu2(PO4)3,2.3,1.5198684153570663
DiffCSP-gen,formula_Li5Mn2Te2O11_relaxed.cif,0.99997103,-0.0941311904921972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn2Te2O11_relaxed.cif,-2.012781,Li5Mn2Te2O11,3.4,0.9165151389911681
DiffCSP-gen,formula_Li7Mg2MnCoO9_relaxed.cif,0.9996567,-0.5097968545632774,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Mg2MnCoO9_relaxed.cif,-2.1663382,Li7Mg2MnCoO9,4.45,0.6689544080129827
DiffCSP-gen,formula_Li3AlFe(SiO4)3_relaxed.cif,0.9986094,-0.0996259946174131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3AlFe(SiO4)3_relaxed.cif,-2.5500348,Li3AlFe(SiO4)3,2.3,1.268857754044952
DiffCSP-gen,formula_Li2(FeO2)5_relaxed.cif,0.9974178,-1.1410588570648594,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2(FeO2)5_relaxed.cif,-1.6804438,Li2(FeO2)5,3.6470588235294117,1.081457430050014
DiffCSP-gen,formula_Li7CuF10_relaxed.cif,0.99978054,-0.5263305782151281,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7CuF10_relaxed.cif,-2.842578,Li7CuF10,3.611111111111111,0.8906233078822998
DiffCSP-gen,formula_Li2Tb3MnO6_relaxed.cif,0.0018094704,-0.916112158788549,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Tb3MnO6_relaxed.cif,-3.0788488,Li2Tb3MnO6,3.75,2.165063509461097
DiffCSP-gen,formula_LiCdGeAu_relaxed.cif,-0.0011529215,-0.9175258637386456,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCdGeAu_relaxed.cif,-0.29529178,LiCdGeAu,12.0,0.0
DiffCSP-gen,formula_Li3F5_relaxed.cif,0.99946976,-1.2503286496911188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3F5_relaxed.cif,-2.4113398,Li3F5,3.0,1.224744871391589
DiffCSP-gen,formula_LiAcYPd_relaxed.cif,-0.0011254065,-0.6952233603631468,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAcYPd_relaxed.cif,-0.41421854,LiAcYPd,8.0,0.0
DiffCSP-gen,formula_LiBiCSN2_relaxed.cif,0.9988593,-0.7581011451050748,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBiCSN2_relaxed.cif,-0.54991615,LiBiCSN2,2.6666666666666665,1.699673171197595
DiffCSP-gen,formula_Li2Sm2MgBiO8_relaxed.cif,0.99842,-0.095122564616217,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Sm2MgBiO8_relaxed.cif,-2.5628412,Li2Sm2MgBiO8,2.857142857142857,1.355261854357877
DiffCSP-gen,formula_Li3LaIn2_relaxed.cif,-0.0021777898,-0.7156388407522919,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3LaIn2_relaxed.cif,-0.33954233,Li3LaIn2,8.333333333333334,4.189935029992179
DiffCSP-gen,formula_Li3TiF8_relaxed.cif,0.99699354,-2.926910769690472,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3TiF8_relaxed.cif,-3.2472346,Li3TiF8,3.1666666666666665,1.9507833184532708
DiffCSP-gen,formula_Li5Mn2F13_relaxed.cif,0.999297,-0.2728708637215639,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn2F13_relaxed.cif,-2.8362548,Li5Mn2F13,2.5,1.3601470508735443
DiffCSP-gen,formula_LiAl5CoSn2N3_relaxed.cif,0.0015923604,-0.1835210323044295,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAl5CoSn2N3_relaxed.cif,-0.59461313,LiAl5CoSn2N3,2.1666666666666665,0.8975274678557507
DiffCSP-gen,formula_Li2CrFeO4_relaxed.cif,0.99895716,-0.0684535453006663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CrFeO4_relaxed.cif,-2.1915643,Li2CrFeO4,5.625,0.6959705453537527
DiffCSP-gen,formula_Li2HoHg_relaxed.cif,-0.0017695054,-0.993789473162492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2HoHg_relaxed.cif,-0.2706958,Li2HoHg,8.0,0.0
DiffCSP-gen,formula_LiAs3HF15_relaxed.cif,1.0013332,-1.3134915782667238,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAs3HF15_relaxed.cif,-2.4839349,LiAs3HF15,1.9,1.445683229480096
DiffCSP-gen,formula_Li2Pr3GdHgO9_relaxed.cif,0.9992666,-0.389455359911638,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Pr3GdHgO9_relaxed.cif,-2.8576589,Li2Pr3GdHgO9,3.0625,1.71277370075559
DiffCSP-gen,formula_Li3Al2(SbO4)3_relaxed.cif,0.99977446,-0.5695210327007335,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Al2(SbO4)3_relaxed.cif,-2.349244,Li3Al2(SbO4)3,3.35,1.3143439428094916
DiffCSP-gen,formula_LiCa(GeO2)3_relaxed.cif,0.007283747,-16.73741543831501,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCa(GeO2)3_relaxed.cif,-2.2764907,LiCa(GeO2)3,2.8181818181818183,1.526623238522424
DiffCSP-gen,formula_Li5Mn3NiHO10_relaxed.cif,0.9978781,-0.1014789806936217,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn3NiHO10_relaxed.cif,-1.8398333,Li5Mn3NiHO10,3.75,1.2196310917650468
DiffCSP-gen,formula_Li3As3Pb3O10_relaxed.cif,0.9993193,-0.4708934841708652,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3As3Pb3O10_relaxed.cif,-1.8370904,Li3As3Pb3O10,2.263157894736842,1.3314853305972123
DiffCSP-gen,formula_Li2CuSb_relaxed.cif,0.99898994,-1.1758118461686717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CuSb_relaxed.cif,-0.46835274,Li2CuSb,8.0,0.0
DiffCSP-gen,formula_Li3Bi_relaxed.cif,0.99719644,-1.812561945372849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Bi_relaxed.cif,-0.48689184,Li3Bi,8.0,0.0
DiffCSP-gen,formula_Li4Te2O5_relaxed.cif,0.99846995,-0.3754987286670189,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Te2O5_relaxed.cif,-1.9805033,Li4Te2O5,3.090909090909091,0.6680426571226848
DiffCSP-gen,formula_Li2IrPb_relaxed.cif,0.0007115528,-0.5044949693692138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2IrPb_relaxed.cif,-0.20248851,Li2IrPb,8.0,0.0
DiffCSP-gen,formula_Li3(MoO2)4_relaxed.cif,0.99879646,-0.2204626142034071,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3(MoO2)4_relaxed.cif,-1.9705809,Li3(MoO2)4,3.7333333333333334,1.6110727964792761
DiffCSP-gen,formula_Li7HfCrFeO8_relaxed.cif,0.9983989,-0.1166140818509688,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7HfCrFeO8_relaxed.cif,-2.4809518,Li7HfCrFeO8,4.611111111111111,1.1124991330278213
DiffCSP-gen,formula_Li10Mn3N5_relaxed.cif,-0.00025071576,-0.2954472815706496,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li10Mn3N5_relaxed.cif,-0.5963089,Li10Mn3N5,3.0555555555555554,1.3933262448871615
DiffCSP-gen,formula_Li2Mn6(O3F)3_relaxed.cif,0.07666466,-0.0869283333856728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn6(O3F)3_relaxed.cif,-2.1883957,Li2Mn6(O3F)3,3.5,1.118033988749895
DiffCSP-gen,formula_Li2SnH8ClO5_relaxed.cif,1.0003775,-1.059003887992001,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2SnH8ClO5_relaxed.cif,-1.4620736,Li2SnH8ClO5,1.8823529411764706,1.0222439527636922
DiffCSP-gen,formula_Li3NiAgAuC3O11_relaxed.cif,0.9975592,-0.9337313010363376,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3NiAgAuC3O11_relaxed.cif,-1.5253885,Li3NiAgAuC3O11,2.05,1.16081867662439
DiffCSP-gen,formula_Li2Ce3MgCu9SbS_relaxed.cif,-0.0009215288,-0.0610093926019859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ce3MgCu9SbS_relaxed.cif,-0.38279366,Li2Ce3MgCu9SbS,5.0588235294117645,1.58932424542427
DiffCSP-gen,formula_LiCdS2_relaxed.cif,1.0002352,-2.7875073429626616,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCdS2_relaxed.cif,-1.032904,LiCdS2,6.0,0.0
DiffCSP-gen,formula_Li2V6O11F_relaxed.cif,0.9986993,-2.601788424728788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V6O11F_relaxed.cif,-2.5169835,Li2V6O11F,3.35,1.3143439428094916
DiffCSP-gen,formula_LaPmMg2_relaxed.cif,-5.680695e-05,3.7692110459900654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaPmMg2_relaxed.cif,-0.091359265,LaPmMg2,8.0,0.0
DiffCSP-gen,formula_Li9S5_relaxed.cif,0.997157,-0.0411721168335664,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9S5_relaxed.cif,-1.444505,Li9S5,5.142857142857143,1.456862718169367
DiffCSP-gen,formula_Li3Ge4O9_relaxed.cif,0.99854934,-9.558690983741752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ge4O9_relaxed.cif,-2.1579688,Li3Ge4O9,2.9375,1.0288798520721456
DiffCSP-gen,formula_Li3Ni(PO4)2_relaxed.cif,0.99931395,-0.2514429723193865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ni(PO4)2_relaxed.cif,-2.4021814,Li3Ni(PO4)2,2.2857142857142856,1.4846149779161808
DiffCSP-gen,formula_Li2MnAlV2O8_relaxed.cif,0.9988005,-3.0948719039136425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnAlV2O8_relaxed.cif,-2.5353823,Li2MnAlV2O8,3.0714285714285716,1.0996288798814753
DiffCSP-gen,formula_Li5Ga3TeO11_relaxed.cif,0.99865544,-0.1770581539142317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Ga3TeO11_relaxed.cif,-2.035667,Li5Ga3TeO11,3.45,0.7399324293474372
DiffCSP-gen,formula_LiBiSe2_relaxed.cif,1.0003,-0.0251393629564368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBiSe2_relaxed.cif,-1.0366671,LiBiSe2,3.5,1.8027756377319946
DiffCSP-gen,formula_Li4VCu3O8_relaxed.cif,0.0003834553,-0.3158300336792836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4VCu3O8_relaxed.cif,-1.7545549,Li4VCu3O8,3.75,1.14564392373896
DiffCSP-gen,formula_Li5Mn2O5F6_relaxed.cif,0.99831545,-0.1509811890975636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn2O5F6_relaxed.cif,-2.3092914,Li5Mn2O5F6,2.4444444444444446,1.1653431646335017
DiffCSP-gen,formula_Li2NdBi_relaxed.cif,0.99854815,-4.761604221920273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2NdBi_relaxed.cif,-0.50471556,Li2NdBi,8.0,0.0
DiffCSP-gen,formula_Li2DyMnSe4_relaxed.cif,1.0003015,-2.069629243201712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2DyMnSe4_relaxed.cif,-1.4063423,Li2DyMnSe4,4.625,2.117634293262177
DiffCSP-gen,formula_Li3(GaO2)5_relaxed.cif,0.9968749,-1.8481380357949144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3(GaO2)5_relaxed.cif,-2.162358,Li3(GaO2)5,3.5,0.8333333333333334
DiffCSP-gen,formula_Li5MnV2O7_relaxed.cif,0.0024349913,-2.567000567896783e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5MnV2O7_relaxed.cif,-2.2995915,Li5MnV2O7,4.533333333333333,1.4996295838935991
DiffCSP-gen,formula_Li3YTiIrS8_relaxed.cif,0.9993546,-0.09165288526517,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3YTiIrS8_relaxed.cif,-1.4227898,Li3YTiIrS8,3.5714285714285716,1.4498416521560316
DiffCSP-gen,formula_Li2Pt3O7_relaxed.cif,0.9966029,-0.0570442517958238,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Pt3O7_relaxed.cif,-1.2877821,Li2Pt3O7,3.8333333333333335,0.8975274678557508
DiffCSP-gen,formula_Li2Ce4InPbSe7_relaxed.cif,0.9984237,-0.0354068988712046,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ce4InPbSe7_relaxed.cif,-1.6088501,Li2Ce4InPbSe7,3.533333333333333,1.9275776393067947
DiffCSP-gen,formula_Li3Mn5O8_relaxed.cif,0.03413842,-2.030585284916608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn5O8_relaxed.cif,-2.0392962,Li3Mn5O8,4.0625,0.5555121510822243
DiffCSP-gen,formula_Li2Ni7O11_relaxed.cif,0.0005765259,-1.2092617724207324e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ni7O11_relaxed.cif,-0.8942895,Li2Ni7O11,4.05,0.804673846971554
DiffCSP-gen,formula_LiAl_relaxed.cif,-0.0026119761,-3.400161673727156e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAl_relaxed.cif,-0.19483738,LiAl,8.0,0.0
DiffCSP-gen,formula_LaSi3Ir_relaxed.cif,0.0004703924,-0.1269611477274995,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSi3Ir_relaxed.cif,-0.8211312,LaSi3Ir,7.0,5.019960159204453
DiffCSP-gen,formula_Li3Er(SiO3)4_relaxed.cif,0.9988954,-0.6288587751763691,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Er(SiO3)4_relaxed.cif,-2.9392686,Li3Er(SiO3)4,2.4,1.4966629547095767
DiffCSP-gen,formula_Li6VCuTeO10_relaxed.cif,0.99838734,-0.249086386669729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6VCuTeO10_relaxed.cif,-2.015332,Li6VCuTeO10,2.9473684210526314,1.190916684103659
DiffCSP-gen,formula_Li11O5_relaxed.cif,0.99881256,-0.0582397190479417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li11O5_relaxed.cif,-1.8530464,Li11O5,3.6875,1.529654781315052
DiffCSP-gen,formula_Li5YbFeF13_relaxed.cif,0.99917114,-0.6555948343552005,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5YbFeF13_relaxed.cif,-2.8339722,Li5YbFeF13,3.2,1.7204650534085253
DiffCSP-gen,formula_Li3Fe4O9_relaxed.cif,-0.000103235245,-0.0546275002577619,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe4O9_relaxed.cif,-1.7671702,Li3Fe4O9,4.125,0.9270248108869579
DiffCSP-gen,formula_Li3P(HO2)4_relaxed.cif,1.0006447,-1.7470053705417816,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3P(HO2)4_relaxed.cif,-1.8827962,Li3P(HO2)4,1.6875,0.982264602843857
DiffCSP-gen,formula_Li3V3Ag3O11_relaxed.cif,0.9982861,-0.4642046282432109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V3Ag3O11_relaxed.cif,-1.8930956,Li3V3Ag3O11,2.2,1.16619037896906
DiffCSP-gen,formula_Li3Ti(FeO3)3_relaxed.cif,0.015198927,-0.4882887437063567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ti(FeO3)3_relaxed.cif,-2.13296,Li3Ti(FeO3)3,2.75,1.25
DiffCSP-gen,formula_LiBF5_relaxed.cif,1.0000782,-0.1466378934995082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiBF5_relaxed.cif,-2.9245427,LiBF5,2.0,1.4638501094227998
DiffCSP-gen,formula_Li6MnVO10_relaxed.cif,0.99857414,-3.67417743536647,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6MnVO10_relaxed.cif,-1.937656,Li6MnVO10,2.1666666666666665,1.1666666666666667
DiffCSP-gen,formula_LiCdIn2(GaO3)4_relaxed.cif,0.997668,-0.0850666491395847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCdIn2(GaO3)4_relaxed.cif,-1.9337046,LiCdIn2(GaO3)4,2.45,1.4654350889752845
DiffCSP-gen,formula_Li8HO2F5_relaxed.cif,0.99855876,-26.83210603871981,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li8HO2F5_relaxed.cif,-2.518358,Li8HO2F5,3.1875,1.184205957593526
DiffCSP-gen,formula_Li2VO3_relaxed.cif,0.9980768,-3.356181337137637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2VO3_relaxed.cif,-2.4482012,Li2VO3,5.0,0.816496580927726
DiffCSP-gen,formula_Li5TiMnVO8_relaxed.cif,0.99939775,-0.5507824042001891,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TiMnVO8_relaxed.cif,-2.5896416,Li5TiMnVO8,3.0,1.3228756555322954
DiffCSP-gen,formula_LaZr2Al4Pd5_relaxed.cif,0.00083548576,-0.0091739342617104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZr2Al4Pd5_relaxed.cif,-0.8477287,LaZr2Al4Pd5,7.666666666666667,2.9249881291307074
DiffCSP-gen,formula_Li5CuP_relaxed.cif,0.0013656616,-1.574183568356542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5CuP_relaxed.cif,-0.4035055,Li5CuP,3.857142857142857,1.8844151368961313
DiffCSP-gen,formula_Li2MnCoP3O11_relaxed.cif,1.0012364,-0.9366858424325444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnCoP3O11_relaxed.cif,-2.4000878,Li2MnCoP3O11,2.111111111111111,1.4098419489388356
DiffCSP-gen,formula_Li2Mn3CoO8_relaxed.cif,0.9994465,-2.548639655067586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn3CoO8_relaxed.cif,-1.928904,Li2Mn3CoO8,4.285714285714286,0.9583148474999098
DiffCSP-gen,formula_LaTbPmTh_relaxed.cif,-0.00054412335,-0.0108521236520087,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTbPmTh_relaxed.cif,0.044270247,LaTbPmTh,12.0,0.0
DiffCSP-gen,formula_Li(H3O2)2_relaxed.cif,0.9995835,-3.791939715009413,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(H3O2)2_relaxed.cif,-1.4302806,Li(H3O2)2,1.5454545454545454,1.1570838237598051
DiffCSP-gen,formula_Li4V3O9_relaxed.cif,0.9991344,-1.194918079242156,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4V3O9_relaxed.cif,-2.440132,Li4V3O9,2.125,1.165922381636102
DiffCSP-gen,formula_Li10Al3SnGePd5_relaxed.cif,-0.00040112436,-1.4069653346479128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li10Al3SnGePd5_relaxed.cif,-0.5270852,Li10Al3SnGePd5,7.75,1.2599603168354152
DiffCSP-gen,formula_LiCdBiO3_relaxed.cif,0.9033226,-1.4476146870372857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCdBiO3_relaxed.cif,-1.5964365,LiCdBiO3,4.333333333333333,0.4714045207910317
DiffCSP-gen,formula_Li2Al2CrCu3S8_relaxed.cif,0.002974093,-0.1645299869840929,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Al2CrCu3S8_relaxed.cif,-1.047897,Li2Al2CrCu3S8,3.875,0.33071891388307384
DiffCSP-gen,formula_Li5Fe2WO8_relaxed.cif,0.9969976,-0.1024602959612153,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe2WO8_relaxed.cif,-2.1760974,Li5Fe2WO8,4.375,1.4523687548277813
DiffCSP-gen,formula_Li5Cu2F13_relaxed.cif,1.0004412,-0.4779213892148514,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Cu2F13_relaxed.cif,-2.3258448,Li5Cu2F13,2.5,1.2449899597988732
DiffCSP-gen,formula_Li5Fe4CuO10_relaxed.cif,0.0017293766,-0.0395271716661927,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Fe4CuO10_relaxed.cif,-1.9040037,Li5Fe4CuO10,5.7,0.5567764362830022
DiffCSP-gen,formula_Li7TiMnFeGeN7O2_relaxed.cif,0.998451,-0.3156936429940141,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7TiMnFeGeN7O2_relaxed.cif,-1.1024948,Li7TiMnFeGeN7O2,2.5,1.02469507659596
DiffCSP-gen,formula_Li2SnRh_relaxed.cif,-0.0005680099,2.1916797601975964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2SnRh_relaxed.cif,-0.48658034,Li2SnRh,8.0,0.0
DiffCSP-gen,formula_Li6MnSi2O11_relaxed.cif,0.99891233,-0.098220078521483,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6MnSi2O11_relaxed.cif,-2.273476,Li6MnSi2O11,2.15,1.1521718621802912
DiffCSP-gen,formula_Li3UCrF15_relaxed.cif,1.0004796,-0.4936094628671845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3UCrF15_relaxed.cif,-3.0256376,Li3UCrF15,2.25,1.840516231930596
DiffCSP-gen,formula_Li2Se6O11_relaxed.cif,0.9994525,-0.7184528389491341,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Se6O11_relaxed.cif,-1.3903149,Li2Se6O11,1.8421052631578947,0.9326339550878605
DiffCSP-gen,formula_Li2Mn2Cr2NiO8_relaxed.cif,0.99911165,-0.1480531763244092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mn2Cr2NiO8_relaxed.cif,-2.0245638,Li2Mn2Cr2NiO8,4.2,1.1075498483890767
DiffCSP-gen,formula_Li5F7_relaxed.cif,0.99845266,-0.1112542616019271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5F7_relaxed.cif,-2.6946685,Li5F7,4.166666666666667,0.9860132971832695
DiffCSP-gen,formula_Li3Ga2BiAs2(O5F)2_relaxed.cif,0.9989972,-0.7379766090642239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ga2BiAs2(O5F)2_relaxed.cif,-2.1369262,Li3Ga2BiAs2(O5F)2,2.4,1.2409673645990857
DiffCSP-gen,formula_Li3H4O3_relaxed.cif,1.0000901,-1.5351242154247735,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3H4O3_relaxed.cif,-1.5300714,Li3H4O3,1.9,1.3
DiffCSP-gen,formula_LiCd2AsWO7_relaxed.cif,0.99838054,-0.5259571717097115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCd2AsWO7_relaxed.cif,-1.8415961,LiCd2AsWO7,2.25,1.2332207155790618
DiffCSP-gen,formula_Li4(FeO2)3_relaxed.cif,0.9974755,-0.1673682724372134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4(FeO2)3_relaxed.cif,-1.8864222,Li4(FeO2)3,3.769230769230769,0.890448992522325
DiffCSP-gen,formula_Li4CrGe8Pd5_relaxed.cif,0.0005569346,-0.912245977276978,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4CrGe8Pd5_relaxed.cif,-0.4096237,Li4CrGe8Pd5,6.833333333333333,1.6414763002993509
DiffCSP-gen,formula_LaZnSeO_relaxed.cif,0.99580395,-1.5061547949455618,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZnSeO_relaxed.cif,-2.3983092,LaZnSeO,3.25,0.82915619758885
DiffCSP-gen,formula_LiB12_relaxed.cif,0.0009189956,-0.1301003203646228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiB12_relaxed.cif,-0.12439522,LiB12,4.538461538461538,0.6343239424027171
DiffCSP-gen,formula_Li5Mn2VO8_relaxed.cif,0.9973867,-0.10450500708538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn2VO8_relaxed.cif,-2.2477891,Li5Mn2VO8,4.6875,0.9164298936634487
DiffCSP-gen,formula_Li3V2Bi2O9_relaxed.cif,0.99893904,-1.2686565521264974,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V2Bi2O9_relaxed.cif,-2.1931062,Li3V2Bi2O9,2.0,0.8660254037844386
DiffCSP-gen,formula_LiAsRh2_relaxed.cif,-0.0026366785,-1.3040329347988896e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAsRh2_relaxed.cif,-0.5498568,LiAsRh2,8.0,0.0
DiffCSP-gen,formula_Li2Ni3O5_relaxed.cif,0.00029329956,-1.987046458538184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ni3O5_relaxed.cif,-1.2674476,Li2Ni3O5,5.6,0.6633249580710799
DiffCSP-gen,formula_LiAlH5O4_relaxed.cif,1.0000894,-0.7834126553076485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlH5O4_relaxed.cif,-1.7560633,LiAlH5O4,1.5454545454545454,0.9875254992000196
DiffCSP-gen,formula_Li5Ni2O9_relaxed.cif,0.9814906,-0.1328650645543125,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Ni2O9_relaxed.cif,-1.3583252,Li5Ni2O9,3.9375,1.5194057226429023
DiffCSP-gen,formula_Li3Mn(BiO3)3_relaxed.cif,0.9967936,-0.1447133509416446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn(BiO3)3_relaxed.cif,-1.7405643,Li3Mn(BiO3)3,3.1875,1.4238482187368147
DiffCSP-gen,formula_Li3Al(CuO3)2_relaxed.cif,0.002479151,-0.0891805365589979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Al(CuO3)2_relaxed.cif,-1.9395674,Li3Al(CuO3)2,3.8333333333333335,0.8975274678557508
DiffCSP-gen,formula_Li2FeO3_relaxed.cif,0.99744856,-0.4075074695019652,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2FeO3_relaxed.cif,-1.912013,Li2FeO3,3.8333333333333335,1.7716909687891083
DiffCSP-gen,formula_Li2La2CdCoSe8_relaxed.cif,0.99839425,-0.1937698449555251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2La2CdCoSe8_relaxed.cif,-1.3545989,Li2La2CdCoSe8,3.0714285714285716,1.6675167899898216
DiffCSP-gen,formula_Li2Fe3Ni3GeO9_relaxed.cif,0.9756371,-2.072269461495913,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Fe3Ni3GeO9_relaxed.cif,-1.5634847,Li2Fe3Ni3GeO9,3.9444444444444446,1.4326441064697364
DiffCSP-gen,formula_Li3CrO3_relaxed.cif,0.99836683,-0.4390815902640398,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3CrO3_relaxed.cif,-2.2271595,Li3CrO3,4.857142857142857,0.9897433186107869
DiffCSP-gen,formula_Li3Mn2Fe4O11_relaxed.cif,0.99877846,-0.1239592807462703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn2Fe4O11_relaxed.cif,-1.8881819,Li3Mn2Fe4O11,3.25,0.7664854858377946
DiffCSP-gen,formula_Li3SbW3O13_relaxed.cif,0.9995817,-0.7441272838927253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3SbW3O13_relaxed.cif,-2.1337795,Li3SbW3O13,2.4,0.9165151389911681
DiffCSP-gen,formula_Li3Ti2Fe2CuO12_relaxed.cif,0.00285092,-3.808098119135122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ti2Fe2CuO12_relaxed.cif,-2.0343418,Li3Ti2Fe2CuO12,3.2,1.2489995996796797
DiffCSP-gen,formula_Li14SiGe3_relaxed.cif,-9.638071e-05,-0.0219598759638987,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li14SiGe3_relaxed.cif,-0.27892148,Li14SiGe3,7.111111111111111,1.6292086998461313
DiffCSP-gen,formula_LaSn7Rh_relaxed.cif,0.000877589,-0.575826852543514,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaSn7Rh_relaxed.cif,-0.36506838,LaSn7Rh,5.777777777777778,3.456966485800899
DiffCSP-gen,formula_Li3Sn2(PO4)3_relaxed.cif,1.0000768,-1.0396452086657866,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Sn2(PO4)3_relaxed.cif,-2.4480798,Li3Sn2(PO4)3,2.1,1.044030650891055
DiffCSP-gen,formula_Li9Rh3N8_relaxed.cif,-0.0021207705,-1.91914886609142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li9Rh3N8_relaxed.cif,-0.30350912,Li9Rh3N8,3.4,1.5937377450509227
DiffCSP-gen,formula_Li6Er3Si7_relaxed.cif,0.00016472861,-0.0462556560183074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6Er3Si7_relaxed.cif,-0.4377941,Li6Er3Si7,5.25,1.8874586088176875
DiffCSP-gen,formula_Li3Mn4AgO5F7_relaxed.cif,0.99925697,-0.0991875573441634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn4AgO5F7_relaxed.cif,-2.310164,Li3Mn4AgO5F7,2.85,0.9630680142129111
DiffCSP-gen,formula_Li4PrLuS6_relaxed.cif,1.000306,-0.4472169051752117,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4PrLuS6_relaxed.cif,-1.7632725,Li4PrLuS6,3.6666666666666665,1.5986105077709065
DiffCSP-gen,formula_Li3SnHC3(N4O)2_relaxed.cif,0.99945295,-0.1788911329937913,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3SnHC3(N4O)2_relaxed.cif,-0.58704996,Li3SnHC3(N4O)2,1.8333333333333333,0.9574271077563382
DiffCSP-gen,formula_Li2ZrFeO5_relaxed.cif,0.44968313,-2.497752297541169,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2ZrFeO5_relaxed.cif,-2.4930675,Li2ZrFeO5,4.333333333333333,0.9428090415820634
DiffCSP-gen,formula_Li5V3O12_relaxed.cif,0.9986787,-0.9386586119682172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5V3O12_relaxed.cif,-2.2393637,Li5V3O12,2.1,1.1357816691600549
DiffCSP-gen,formula_LiCeMgTl_relaxed.cif,-0.0007944405,2.95778835415928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCeMgTl_relaxed.cif,-0.07130915,LiCeMgTl,8.0,0.0
DiffCSP-gen,formula_Li4MgCr2CoO8_relaxed.cif,0.9986454,-0.0606116710965958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4MgCr2CoO8_relaxed.cif,-2.2233047,Li4MgCr2CoO8,5.125,0.9270248108869579
DiffCSP-gen,formula_Li2AgBiTe2(WO6)2_relaxed.cif,0.99899065,-0.5429270787445716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2AgBiTe2(WO6)2_relaxed.cif,-1.8072332,Li2AgBiTe2(WO6)2,2.5,1.0723805294763609
DiffCSP-gen,formula_Li3Ce(SnS3)2_relaxed.cif,1.0003855,-0.8473814667446679,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ce(SnS3)2_relaxed.cif,-1.3754722,Li3Ce(SnS3)2,5.833333333333333,0.37267799624996495
DiffCSP-gen,formula_Li2AgP3O10_relaxed.cif,0.99884915,-1.1390923272687783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2AgP3O10_relaxed.cif,-2.289465,Li2AgP3O10,2.125,1.2686114456365274
DiffCSP-gen,formula_Li3ZrTiGa2Si6Ni5_relaxed.cif,-0.00042411685,-1.229975827664449,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3ZrTiGa2Si6Ni5_relaxed.cif,-0.48177063,Li3ZrTiGa2Si6Ni5,6.0,1.632993161855452
DiffCSP-gen,formula_Li8SnPd_relaxed.cif,-0.0018934272,-2.101566062230051e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li8SnPd_relaxed.cif,-0.2945587,Li8SnPd,5.6,2.727636339397171
DiffCSP-gen,formula_Li3MgMnCoSbO8_relaxed.cif,0.999758,-0.0566761284232939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MgMnCoSbO8_relaxed.cif,-2.1277955,Li3MgMnCoSbO8,4.333333333333333,1.0749676997731399
DiffCSP-gen,formula_Li3Sb(PdO3)2_relaxed.cif,0.9986826,-0.0819205836003353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Sb(PdO3)2_relaxed.cif,-1.68247,Li3Sb(PdO3)2,3.5833333333333335,0.9537935951882998
DiffCSP-gen,formula_Li3YFeNi4O11_relaxed.cif,0.00015407428,-0.0410379090532739,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3YFeNi4O11_relaxed.cif,-1.5126019,Li3YFeNi4O11,3.7,1.307669683062202
DiffCSP-gen,formula_Li2CoAuO4_relaxed.cif,0.99696493,-0.2639350731580515,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CoAuO4_relaxed.cif,-1.3827481,Li2CoAuO4,3.25,0.6614378277661477
DiffCSP-gen,formula_Li4TiCu3O8_relaxed.cif,0.00018574297,-0.1044663096086127,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4TiCu3O8_relaxed.cif,-1.8793963,Li4TiCu3O8,3.375,0.8569568250501305
DiffCSP-gen,formula_Li5V2O8_relaxed.cif,0.99824965,-0.4526216429860838,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5V2O8_relaxed.cif,-2.2457705,Li5V2O8,2.0,0.9660917830792959
DiffCSP-gen,formula_Li6Cu7Si2C5_relaxed.cif,0.0003245175,-0.0141427210773578,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6Cu7Si2C5_relaxed.cif,0.20821589,Li6Cu7Si2C5,2.8,1.208304597359457
DiffCSP-gen,formula_Li2EuCd_relaxed.cif,-0.0021195412,-0.6240119961331512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2EuCd_relaxed.cif,-0.23843381,Li2EuCd,8.0,0.0
DiffCSP-gen,formula_Li2Tm3As4Ru_relaxed.cif,2.9198825e-05,-0.422950274381273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Tm3As4Ru_relaxed.cif,-1.0679564,Li2Tm3As4Ru,4.5,1.6278820596099706
DiffCSP-gen,formula_Li6Mn(OF2)2_relaxed.cif,0.9998884,-1.3816336601913075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6Mn(OF2)2_relaxed.cif,-2.612749,Li6Mn(OF2)2,3.5384615384615383,1.1512791959304434
DiffCSP-gen,formula_Li2FeCu2O3F4_relaxed.cif,-0.00041362643,-3.440181075785212,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2FeCu2O3F4_relaxed.cif,-1.9845103,Li2FeCu2O3F4,3.1666666666666665,0.9860132971832695
DiffCSP-gen,formula_Li2CrNiO4_relaxed.cif,0.998788,-1.30772273407042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CrNiO4_relaxed.cif,-1.8547001,Li2CrNiO4,4.75,2.165063509461097
DiffCSP-gen,formula_LaTh(BiSb)2_relaxed.cif,-0.00073699653,-0.4024498941758488,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTh(BiSb)2_relaxed.cif,-0.85679793,LaTh(BiSb)2,5.333333333333333,0.4714045207910317
DiffCSP-gen,formula_Li5Sb4AsO10_relaxed.cif,0.99807584,-0.6787460577967926,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Sb4AsO10_relaxed.cif,-1.948363,Li5Sb4AsO10,2.95,0.3840572873934304
DiffCSP-gen,formula_Li7BiWO7_relaxed.cif,0.99907434,-1.358053515498319,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7BiWO7_relaxed.cif,-2.006643,Li7BiWO7,3.5625,1.0588171466310885
DiffCSP-gen,formula_Li5Ga9Co2_relaxed.cif,-0.0024727918,-0.0092283645010896,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Ga9Co2_relaxed.cif,-0.31457525,Li5Ga9Co2,5.6875,2.7775607554111215
DiffCSP-gen,formula_LiAl3(NiO4)2_relaxed.cif,0.99761605,-0.1496645237658985,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAl3(NiO4)2_relaxed.cif,-2.2840693,LiAl3(NiO4)2,3.857142857142857,1.0594569267279519
DiffCSP-gen,formula_Li2V2F9_relaxed.cif,1.0002165,-0.3371046593430788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V2F9_relaxed.cif,-3.1146033,Li2V2F9,2.3846153846153846,0.9230769230769231
DiffCSP-gen,formula_Li3Fe(SiO3)3_relaxed.cif,0.9994484,-0.5514061281869095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe(SiO3)3_relaxed.cif,-2.7461977,Li3Fe(SiO3)3,2.1875,1.1301963325015703
DiffCSP-gen,formula_Li2VO4_relaxed.cif,0.9994607,-1.2007912566312229,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2VO4_relaxed.cif,-2.2203944,Li2VO4,2.2142857142857144,1.3190132366156704
DiffCSP-gen,formula_Li2SnBi_relaxed.cif,-0.0027029738,-5.6998527996494814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2SnBi_relaxed.cif,-0.36919445,Li2SnBi,8.0,0.0
DiffCSP-gen,formula_Li(GaO2)5_relaxed.cif,0.99779725,-0.2484005498621486,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(GaO2)5_relaxed.cif,-1.7703946,Li(GaO2)5,2.6875,1.1021995055342748
DiffCSP-gen,formula_Li2V3O7_relaxed.cif,0.9983028,-0.3898663824306539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2V3O7_relaxed.cif,-2.4345758,Li2V3O7,2.5,1.2583057392117916
DiffCSP-gen,formula_Li3Nd2GdCuRuO10_relaxed.cif,-0.0004276149,-4.4099501214071815,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Nd2GdCuRuO10_relaxed.cif,-2.492371,Li3Nd2GdCuRuO10,3.111111111111111,1.286204100310025
DiffCSP-gen,formula_Li3Mn2F13_relaxed.cif,1.0000824,-0.0935751378533115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Mn2F13_relaxed.cif,-2.5546632,Li3Mn2F13,2.611111111111111,1.532568247125969
DiffCSP-gen,formula_Li2VF6_relaxed.cif,1.0013258,-0.8214695330356747,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2VF6_relaxed.cif,-3.1318665,Li2VF6,3.0,1.5634719199411433
DiffCSP-gen,formula_Li2PH5O8_relaxed.cif,1.0011595,-0.5233391914837191,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2PH5O8_relaxed.cif,-1.6889001,Li2PH5O8,1.625,0.8569568250501305
DiffCSP-gen,formula_Li2MnAlVZnCrO9_relaxed.cif,0.9988326,-5.601934332335586,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnAlVZnCrO9_relaxed.cif,-2.334902,Li2MnAlVZnCrO9,4.125,1.2183492931011204
DiffCSP-gen,formula_Li5AlCrCo2B10Rh_relaxed.cif,0.00032671914,-0.1222098660932013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5AlCrCo2B10Rh_relaxed.cif,-0.24509622,Li5AlCrCo2B10Rh,3.25,1.2599603168354152
DiffCSP-gen,formula_Li3V4OF12_relaxed.cif,1.0011034,-0.2380323782472259,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V4OF12_relaxed.cif,-3.1193647,Li3V4OF12,3.4,1.1575836902790226
DiffCSP-gen,formula_Li5Nd2H3O10_relaxed.cif,0.99796987,-0.1996300720756828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Nd2H3O10_relaxed.cif,-2.101197,Li5Nd2H3O10,1.95,1.0712142642814275
DiffCSP-gen,formula_Li5Bi2SeO12_relaxed.cif,0.15922442,-1.0086949467482398,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Bi2SeO12_relaxed.cif,-1.5983404,Li5Bi2SeO12,2.9,1.4106735979665885
DiffCSP-gen,formula_Li5Mn4O8F3_relaxed.cif,1.000342,-0.0684410267332152,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn4O8F3_relaxed.cif,-2.2720053,Li5Mn4O8F3,4.0,1.140175425099138
DiffCSP-gen,formula_Li3Sn2_relaxed.cif,0.0008687563,-2.551844033192939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Sn2_relaxed.cif,-0.32802302,Li3Sn2,6.0,3.40587727318528
DiffCSP-gen,formula_Li4TiSi2Ni9_relaxed.cif,-0.000519678,-0.0214367553841066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4TiSi2Ni9_relaxed.cif,-0.36964503,Li4TiSi2Ni9,11.0,1.1726039399558574
DiffCSP-gen,formula_Li3MnO4_relaxed.cif,0.99792993,-2.047965491208065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3MnO4_relaxed.cif,-2.0630565,Li3MnO4,4.75,0.9682458365518543
DiffCSP-gen,formula_LiAgF4_relaxed.cif,1.0005198,-2.56764831632154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAgF4_relaxed.cif,-1.9748365,LiAgF4,2.0,1.0
DiffCSP-gen,formula_Li2Ni5O8_relaxed.cif,0.0015828311,8.051870840620016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ni5O8_relaxed.cif,-1.1142498,Li2Ni5O8,4.133333333333334,1.8926759422104518
DiffCSP-gen,formula_Li2Ag3Sn4O11_relaxed.cif,1.0005442,-0.098667858360574,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ag3Sn4O11_relaxed.cif,-1.6804291,Li2Ag3Sn4O11,3.55,1.2031209415515964
DiffCSP-gen,formula_Li3Ce_relaxed.cif,-0.00095040724,-0.8644887203999656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ce_relaxed.cif,0.34335396,Li3Ce,8.0,0.0
DiffCSP-gen,formula_LaTiO3_relaxed.cif,-0.00012753159,-4.413095334670095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaTiO3_relaxed.cif,-3.6098871,LaTiO3,4.8,3.919183588453085
DiffCSP-gen,formula_Li5TiCrFeO7_relaxed.cif,0.9981071,-0.1680863261046684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5TiCrFeO7_relaxed.cif,-2.4972384,Li5TiCrFeO7,4.533333333333333,1.3097921802925667
DiffCSP-gen,formula_Li6MnNiO8_relaxed.cif,0.9980912,-0.0695183566207936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6MnNiO8_relaxed.cif,-1.7916696,Li6MnNiO8,4.375,1.4947825928876748
DiffCSP-gen,formula_Li3Cd(HgBr3)4_relaxed.cif,1.0000815,-0.7163111661928265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Cd(HgBr3)4_relaxed.cif,-1.134368,Li3Cd(HgBr3)4,3.0,1.140175425099138
DiffCSP-gen,formula_Li4Mn(NiO2)5_relaxed.cif,0.0033751577,-0.079372783235677,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Mn(NiO2)5_relaxed.cif,-1.4718969,Li4Mn(NiO2)5,5.2,0.8717797887081348
DiffCSP-gen,formula_Li4MnFe3O7_relaxed.cif,0.99797225,-0.0482586873576794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4MnFe3O7_relaxed.cif,-2.0067742,Li4MnFe3O7,4.533333333333333,0.618241233033047
DiffCSP-gen,formula_LaYGa2_relaxed.cif,-0.001399681,-0.294716267816717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaYGa2_relaxed.cif,-0.64612824,LaYGa2,8.0,0.0
DiffCSP-gen,formula_Li4Nb3AlCo2Ni3GeP_relaxed.cif,0.00027809292,-0.0786740449545322,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Nb3AlCo2Ni3GeP_relaxed.cif,-0.34046352,Li4Nb3AlCo2Ni3GeP,5.0,2.1908902300206643
DiffCSP-gen,formula_Li4SbO5_relaxed.cif,1.0001531,-0.1046483347323952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4SbO5_relaxed.cif,-2.1018388,Li4SbO5,4.05,1.023474474522936
DiffCSP-gen,formula_Li7NiO6_relaxed.cif,0.9993136,-0.0582168787196267,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7NiO6_relaxed.cif,-1.7383795,Li7NiO6,3.7142857142857144,1.2777531299998799
DiffCSP-gen,formula_Li4AgSn2_relaxed.cif,0.00044045597,-0.0042534191208309,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4AgSn2_relaxed.cif,-0.3488502,Li4AgSn2,8.0,0.0
DiffCSP-gen,formula_Li2BN3_relaxed.cif,0.99952793,-1.1375335961251545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2BN3_relaxed.cif,-0.8536464,Li2BN3,2.0,1.8257418583505538
DiffCSP-gen,formula_Li5Co(CuO2)4_relaxed.cif,0.0010911301,-0.0545077820805405,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Co(CuO2)4_relaxed.cif,-1.4944974,Li5Co(CuO2)4,4.444444444444445,0.9558139185602919
DiffCSP-gen,formula_Li3VF8_relaxed.cif,0.9994279,-0.9767304506926524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3VF8_relaxed.cif,-2.9755342,Li3VF8,2.3333333333333335,1.4337208778404378
DiffCSP-gen,formula_Li2YTh2Mg_relaxed.cif,-0.00071422756,-0.0529863146234823,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2YTh2Mg_relaxed.cif,0.0147805065,Li2YTh2Mg,8.5,3.640054944640259
DiffCSP-gen,formula_Li5Mn(GeO5)2_relaxed.cif,0.99845564,-0.1869793940881333,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Mn(GeO5)2_relaxed.cif,-1.9755727,Li5Mn(GeO5)2,2.888888888888889,1.1493422703098446
DiffCSP-gen,formula_Li3V3OF11_relaxed.cif,1.0019732,-0.9362347260317604,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V3OF11_relaxed.cif,-3.069613,Li3V3OF11,2.5555555555555554,1.1653431646335017
DiffCSP-gen,formula_Li2SbIr_relaxed.cif,-0.0009967946,-1.3669885224991322e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2SbIr_relaxed.cif,-0.49745002,Li2SbIr,8.0,0.0
DiffCSP-gen,formula_LaZr_relaxed.cif,-0.0005685501,-0.2037642859203231,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaZr_relaxed.cif,0.19525361,LaZr,12.0,0.0
DiffCSP-gen,formula_Li2B4(HO3)3_relaxed.cif,0.9986963,-0.6529838083394314,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2B4(HO3)3_relaxed.cif,-2.2852767,Li2B4(HO3)3,1.8333333333333333,0.9574271077563382
DiffCSP-gen,formula_Li2Bi2As3O11_relaxed.cif,0.9992478,-4.652053908624421,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Bi2As3O11_relaxed.cif,-1.8655158,Li2Bi2As3O11,2.111111111111111,1.1493422703098446
DiffCSP-gen,formula_Li(Mg4Sn)2_relaxed.cif,0.00019932538,-1.047074667290314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li(Mg4Sn)2_relaxed.cif,-0.11826703,Li(Mg4Sn)2,10.909090909090908,0.7925270806437588
DiffCSP-gen,formula_Li4V2FeTeO12_relaxed.cif,0.9993255,-0.633589386597164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4V2FeTeO12_relaxed.cif,-2.0483997,Li4V2FeTeO12,2.55,1.2439855304624727
DiffCSP-gen,formula_Li3Bi2Sb4Se2S9_relaxed.cif,0.9993236,-0.3044704873612983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Bi2Sb4Se2S9_relaxed.cif,-0.77755094,Li3Bi2Sb4Se2S9,3.15,1.0136567466356645
DiffCSP-gen,formula_Li2MgZn3_relaxed.cif,-0.002262544,-0.4590625892291359,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MgZn3_relaxed.cif,-0.18043771,Li2MgZn3,7.333333333333333,1.4907119849998596
DiffCSP-gen,formula_LiCdO2_relaxed.cif,-0.0009860881,-1.4333730557076263,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCdO2_relaxed.cif,-1.5371647,LiCdO2,6.0,0.0
DiffCSP-gen,formula_Li2MnRu_relaxed.cif,-0.0015359595,-1.88224339534096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2MnRu_relaxed.cif,0.11276105,Li2MnRu,8.0,0.0
DiffCSP-gen,formula_Li4VFeCoCuO8_relaxed.cif,0.9987786,-0.3398503776405611,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4VFeCoCuO8_relaxed.cif,-1.9262978,Li4VFeCoCuO8,2.75,1.25
DiffCSP-gen,formula_LiAgSb2_relaxed.cif,-0.0013533272,-2.3357752220508705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAgSb2_relaxed.cif,-0.16472282,LiAgSb2,10.0,0.0
DiffCSP-gen,formula_Li7CuF12_relaxed.cif,0.9995328,-2.020042822572287,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7CuF12_relaxed.cif,-2.6060495,Li7CuF12,2.8,1.16619037896906
DiffCSP-gen,formula_Li3(SbO2)5_relaxed.cif,1.0023537,-0.5501864518041304,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3(SbO2)5_relaxed.cif,-1.9687853,Li3(SbO2)5,2.9444444444444446,0.9111788592698181
DiffCSP-gen,formula_Li2Al2ZnHgO8_relaxed.cif,0.9966104,-1.710891408090158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Al2ZnHgO8_relaxed.cif,-1.9708372,Li2Al2ZnHgO8,3.7142857142857144,1.0973065354098013
DiffCSP-gen,formula_Li3TiZn(CuO2)5_relaxed.cif,-0.0008241348,-0.1722094522572756,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3TiZn(CuO2)5_relaxed.cif,-1.6714357,Li3TiZn(CuO2)5,3.25,1.0428326807307104
DiffCSP-gen,formula_Li2Mg3Sn2_relaxed.cif,0.00019805133,-0.0034694597110164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Mg3Sn2_relaxed.cif,-0.24498498,Li2Mg3Sn2,6.857142857142857,1.2453996981544784
DiffCSP-gen,formula_Li2CoC_relaxed.cif,-0.00060515106,-4.6108406280761285,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CoC_relaxed.cif,0.051534012,Li2CoC,2.0,0.0
DiffCSP-gen,formula_Li3Y2F9_relaxed.cif,1.0021567,-1.0118664334515524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Y2F9_relaxed.cif,-3.8470652,Li3Y2F9,2.642857142857143,1.8364228760260628
DiffCSP-gen,formula_Li5VCrFe2MoO10_relaxed.cif,0.9984677,-0.1286625195222661,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5VCrFe2MoO10_relaxed.cif,-2.186842,Li5VCrFe2MoO10,4.2,1.077032961426901
DiffCSP-gen,formula_LiAu3_relaxed.cif,-0.0009002052,-8.0916376070088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAu3_relaxed.cif,-0.35542637,LiAu3,12.0,0.0
DiffCSP-gen,formula_Li2(HO)5_relaxed.cif,0.9999447,-1.9196387354249536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2(HO)5_relaxed.cif,-1.4421904,Li2(HO)5,1.5833333333333333,0.9537935951882998
DiffCSP-gen,formula_Li5Ni2O7_relaxed.cif,0.0012259446,-2.623704831407211e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5Ni2O7_relaxed.cif,-1.5027685,Li5Ni2O7,4.714285714285714,1.0973065354098013
DiffCSP-gen,formula_Li2TlO2_relaxed.cif,0.0027676933,-0.5052829433360688,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2TlO2_relaxed.cif,-1.6215233,Li2TlO2,4.0,1.0954451150103321
DiffCSP-gen,formula_Li7Tl2Co(Se2O3)2_relaxed.cif,0.9984093,-0.034115533642418,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7Tl2Co(Se2O3)2_relaxed.cif,-1.5059502,Li7Tl2Co(Se2O3)2,2.45,0.6689544080129827
DiffCSP-gen,formula_Li3V3F13_relaxed.cif,1.0008818,-0.1703564994488614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V3F13_relaxed.cif,-3.1551993,Li3V3F13,3.1578947368421053,1.423973606154598
DiffCSP-gen,formula_LiCl_relaxed.cif,0.998425,-1.797064180889352e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCl_relaxed.cif,-2.0979757,LiCl,6.0,0.0
DiffCSP-gen,formula_Li5ZnCrNi3O10_relaxed.cif,0.9299246,-0.0993914278905521,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5ZnCrNi3O10_relaxed.cif,-1.6249253,Li5ZnCrNi3O10,3.95,1.4309088021254184
DiffCSP-gen,formula_Li2CaGa_relaxed.cif,-0.0014465973,-1.3463039208083474,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CaGa_relaxed.cif,-0.21688455,Li2CaGa,8.0,0.0
DiffCSP-gen,formula_Li6ZrGa2Co_relaxed.cif,-0.002107039,-2.3758254704170847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li6ZrGa2Co_relaxed.cif,-0.116836205,Li6ZrGa2Co,4.2,2.5612496949731396
DiffCSP-gen,formula_Li2CrO3_relaxed.cif,0.9982246,-0.4794266377818794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CrO3_relaxed.cif,-2.1568472,Li2CrO3,3.1666666666666665,1.3437096247164249
DiffCSP-gen,formula_Li2Ce2GaPd2_relaxed.cif,-0.0010131001,-0.789855355228636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2Ce2GaPd2_relaxed.cif,-0.5248853,Li2Ce2GaPd2,5.285714285714286,1.749635530559413
DiffCSP-gen,formula_Li4BiAs3O10_relaxed.cif,0.99935865,-0.707676660138413,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4BiAs3O10_relaxed.cif,-1.9812095,Li4BiAs3O10,2.1666666666666665,1.2133516482134197
DiffCSP-gen,formula_Li4Mn3O2F11_relaxed.cif,1.0004152,-0.1222936749444553,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Mn3O2F11_relaxed.cif,-2.675052,Li4Mn3O2F11,2.8,1.1224972160321824
DiffCSP-gen,formula_Li5(NiO2)3_relaxed.cif,0.99814963,-2.623204203945545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5(NiO2)3_relaxed.cif,-1.5252943,Li5(NiO2)3,4.214285714285714,1.0809104250301111
DiffCSP-gen,formula_Li7AgF12_relaxed.cif,1.000329,-1.0486329358057918,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7AgF12_relaxed.cif,-2.5083077,Li7AgF12,3.4,1.019803902718557
DiffCSP-gen,formula_Li2C2O7_relaxed.cif,0.9973916,-0.337689623732225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2C2O7_relaxed.cif,-1.6538563,Li2C2O7,2.0,1.348399724926484
DiffCSP-gen,formula_LiAlAu2_relaxed.cif,-0.0006923154,-9.11705436306049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlAu2_relaxed.cif,-0.5489912,LiAlAu2,8.0,0.0
DiffCSP-gen,formula_LiAlO3_relaxed.cif,0.9954221,-4.110962210956022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAlO3_relaxed.cif,-1.9705296,LiAlO3,3.2,1.6
DiffCSP-gen,formula_Li2CrSi4NiO12_relaxed.cif,0.9992515,-0.9847504171642414,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CrSi4NiO12_relaxed.cif,-2.7073672,Li2CrSi4NiO12,2.6,1.685229954635272
DiffCSP-gen,formula_Li4Fe3NiO7_relaxed.cif,0.99624074,-0.8809253923768697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4Fe3NiO7_relaxed.cif,-1.8805926,Li4Fe3NiO7,4.466666666666667,1.2578641509408806
DiffCSP-gen,formula_Li11Pd_relaxed.cif,0.0002630055,-1.0626463504843444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li11Pd_relaxed.cif,-0.07505399,Li11Pd,6.5,2.8136571693556887
DiffCSP-gen,formula_Li3VOF7_relaxed.cif,1.0005879,-1.5271608437311393,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3VOF7_relaxed.cif,-2.7910306,Li3VOF7,2.8333333333333335,1.3437096247164249
DiffCSP-gen,formula_Li2GaBiO2_relaxed.cif,0.000892207,-0.622778711234988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2GaBiO2_relaxed.cif,-1.6760861,Li2GaBiO2,3.6666666666666665,2.68741924943285
DiffCSP-gen,formula_LaPdAu_relaxed.cif,-1.4577061e-05,-0.0145342493781403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LaPdAu_relaxed.cif,-0.8341949,LaPdAu,6.333333333333333,2.0548046676563256
DiffCSP-gen,formula_Li3V3CuO9_relaxed.cif,1.0001444,-0.2692622176640676,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3V3CuO9_relaxed.cif,-2.30093,Li3V3CuO9,2.25,1.0307764064044151
DiffCSP-gen,formula_Li3Fe2WO8_relaxed.cif,0.9973192,-0.1623260363943381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Fe2WO8_relaxed.cif,-2.0176296,Li3Fe2WO8,3.7857142857142856,1.1450871101343854
DiffCSP-gen,formula_Li4V3CrO10_relaxed.cif,0.99979115,-0.4011244861408004,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4V3CrO10_relaxed.cif,-2.4192894,Li4V3CrO10,2.6666666666666665,1.2909944487358056
DiffCSP-gen,formula_Li4AgGeAs4_relaxed.cif,0.99639845,-0.0247560338123943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4AgGeAs4_relaxed.cif,-0.4219886,Li4AgGeAs4,4.4,1.562049935181331
DiffCSP-gen,formula_Li7CoO6_relaxed.cif,1.0009283,-0.1310075089744419,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7CoO6_relaxed.cif,-1.8538127,Li7CoO6,3.2857142857142856,1.4846149779161806
DiffCSP-gen,formula_Li4MnNb3O8_relaxed.cif,0.00038004294,-0.0660915495064492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4MnNb3O8_relaxed.cif,-2.4302487,Li4MnNb3O8,4.4375,1.3678792892649556
DiffCSP-gen,formula_Li3Ni2O5_relaxed.cif,0.0035547167,-0.0970288890762012,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3Ni2O5_relaxed.cif,-1.3972231,Li3Ni2O5,4.4,0.9165151389911681
DiffCSP-gen,formula_Li2VCoS6_relaxed.cif,-0.0005588606,-0.1731486392801632,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2VCoS6_relaxed.cif,-1.079275,Li2VCoS6,3.4,1.2806248474865698
DiffCSP-gen,formula_Li5CoCu2NiO9_relaxed.cif,0.004429985,-0.5982054565682635,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li5CoCu2NiO9_relaxed.cif,-1.5073282,Li5CoCu2NiO9,3.5,1.2133516482134197
DiffCSP-gen,formula_Li4V2OF9_relaxed.cif,1.0003359,-1.3070590439852467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li4V2OF9_relaxed.cif,-3.064002,Li4V2OF9,2.75,1.25
DiffCSP-gen,formula_Li2CoTeWO8_relaxed.cif,0.99880195,-0.2169015036368542,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li2CoTeWO8_relaxed.cif,-1.8971103,Li2CoTeWO8,3.6923076923076925,1.3803352649943352
DiffCSP-gen,formula_LiCe2VF10_relaxed.cif,1.0015167,-0.2269879010326852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiCe2VF10_relaxed.cif,-3.849787,LiCe2VF10,2.4285714285714284,2.060315014550851
DiffCSP-gen,formula_LiAc_relaxed.cif,-0.0014056452,-5.461047590408128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiAc_relaxed.cif,0.020870328,LiAc,8.0,0.0
DiffCSP-gen,formula_Li7NiTe2O9_relaxed.cif,0.99753654,-7.086356365755822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7NiTe2O9_relaxed.cif,-1.947475,Li7NiTe2O9,3.8947368421052633,0.9676198058342228
DiffCSP-gen,formula_LiB5HC2Cl7_relaxed.cif,0.9996704,-0.1521814838688391,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_LiB5HC2Cl7_relaxed.cif,-1.0128882,LiB5HC2Cl7,1.4666666666666666,0.8055363982396383
DiffCSP-gen,formula_Li7MnO6_relaxed.cif,1.0001223,-0.0820471429236056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li7MnO6_relaxed.cif,-2.0382786,Li7MnO6,4.571428571428571,1.049781318335648
DiffCSP-gen,formula_Li3YNiGe4Pd3_relaxed.cif,0.0007278994,-1.4111554306221046,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu1_part2/formula_Li3YNiGe4Pd3_relaxed.cif,-0.56815726,Li3YNiGe4Pd3,4.666666666666667,2.592724864350674
DiffCSP-gen,formula_UAgS2_relaxed.cif,-0.0006840788,-0.1205504295523307,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UAgS2_relaxed.cif,-1.3143532,UAgS2,5.0,1.0
DiffCSP-gen,formula_U5Si4SbPd4_relaxed.cif,0.0006241016,-0.0198406079236225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U5Si4SbPd4_relaxed.cif,-0.48724708,U5Si4SbPd4,2.7857142857142856,1.0809104250301111
DiffCSP-gen,formula_TiPH_relaxed.cif,-0.0028251223,-1.2614293233669137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiPH_relaxed.cif,-0.9196973,TiPH,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_TiSn3Pd10_relaxed.cif,9.140372e-05,-0.040709325863234,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiSn3Pd10_relaxed.cif,-0.52789736,TiSn3Pd10,7.785714285714286,2.5961116921980354
DiffCSP-gen,formula_TaGeO6_relaxed.cif,-0.0032562986,-0.8910708560205066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaGeO6_relaxed.cif,-2.063544,TaGeO6,3.0,1.7320508075688772
DiffCSP-gen,formula_UCoPt3S8_relaxed.cif,-0.0003931187,-0.4575674175832417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCoPt3S8_relaxed.cif,-0.9444735,UCoPt3S8,3.8461538461538463,1.6098807335735654
DiffCSP-gen,formula_Tm4Fe2As11Ru_relaxed.cif,-0.0008776784,-1.272218355024881,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm4Fe2As11Ru_relaxed.cif,-0.68370605,Tm4Fe2As11Ru,5.444444444444445,2.5867659392939593
DiffCSP-gen,formula_TaS2_relaxed.cif,0.00068160146,-0.0677460403214397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaS2_relaxed.cif,-1.3947922,TaS2,4.0,1.4142135623730951
DiffCSP-gen,formula_TaTiNiIr_relaxed.cif,-0.0006177649,-2.200767917118288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiNiIr_relaxed.cif,-0.16960108,TaTiNiIr,10.0,0.0
DiffCSP-gen,formula_Tb3Si4Ni7_relaxed.cif,-0.00039938092,-0.0610571542114614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3Si4Ni7_relaxed.cif,-0.6984699,Tb3Si4Ni7,4.714285714285714,2.4327694808466283
DiffCSP-gen,formula_Ti2ZnGa6NiPd2_relaxed.cif,0.0003562346,-1.0997798639786838,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2ZnGa6NiPd2_relaxed.cif,-0.44883734,Ti2ZnGa6NiPd2,6.083333333333333,2.059867849051379
DiffCSP-gen,formula_TaRh_relaxed.cif,-0.0014650114,-2.9308902790698084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaRh_relaxed.cif,-0.5070429,TaRh,7.5,0.5
DiffCSP-gen,formula_TiTlO3_relaxed.cif,0.9989315,-6.462235540242516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiTlO3_relaxed.cif,-2.3788564,TiTlO3,2.8,1.469693845669907
DiffCSP-gen,formula_Ta3Mo_relaxed.cif,0.00071353465,-5.2636767585417536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta3Mo_relaxed.cif,-0.12106629,Ta3Mo,8.0,0.0
DiffCSP-gen,formula_TiVPd_relaxed.cif,-0.0002087988,-7.84814007345372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiVPd_relaxed.cif,-0.31015626,TiVPd,8.0,0.0
DiffCSP-gen,formula_Th2(Ga2Pt)3_relaxed.cif,-7.298589e-05,-0.0281150970799429,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th2(Ga2Pt)3_relaxed.cif,-0.8511119,Th2(Ga2Pt)3,6.818181818181818,1.7486712783337586
DiffCSP-gen,formula_UFeSn_relaxed.cif,-0.0002997853,-6.184972409924777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UFeSn_relaxed.cif,-0.20591648,UFeSn,1.6666666666666667,0.9428090415820634
DiffCSP-gen,formula_Tb9Ge2As_relaxed.cif,-0.001294218,-7.153809081235233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb9Ge2As_relaxed.cif,-0.35575014,Tb9Ge2As,12.0,0.0
DiffCSP-gen,formula_TlFe3Pb2F10_relaxed.cif,0.999632,-1.7674945669901263,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlFe3Pb2F10_relaxed.cif,-2.4893231,TlFe3Pb2F10,3.0,1.4142135623730951
DiffCSP-gen,formula_TbAl(Cu2Si)2_relaxed.cif,0.0004650131,-0.0422437472099331,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbAl(Cu2Si)2_relaxed.cif,-0.355224,TbAl(Cu2Si)2,8.5,2.598076211353316
DiffCSP-gen,formula_UGe2Pt5_relaxed.cif,-0.00022188202,-0.097812437055537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UGe2Pt5_relaxed.cif,-0.8075973,UGe2Pt5,5.0,4.123105625617661
DiffCSP-gen,formula_TaMn5Fe3Si4SnGe2_relaxed.cif,-0.0008209236,-1.1564277173646857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaMn5Fe3Si4SnGe2_relaxed.cif,-0.2854714,TaMn5Fe3Si4SnGe2,5.6875,1.9911915402592488
DiffCSP-gen,formula_TaAl2Cr_relaxed.cif,0.0009917393,-4.3183202862219,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAl2Cr_relaxed.cif,0.11187628,TaAl2Cr,8.0,0.0
DiffCSP-gen,formula_Tm_relaxed.cif,-0.0006026998,-0.2795806188037409,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm_relaxed.cif,0.007194191,Tm,12.0,0.0
DiffCSP-gen,formula_TiAlNiIrPt_relaxed.cif,-0.00031559542,-7.409042713291573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAlNiIrPt_relaxed.cif,-0.83378315,TiAlNiIrPt,8.8,1.5999999999999999
DiffCSP-gen,formula_ThCo2Ge7_relaxed.cif,-0.00062306225,-0.0278297298594719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThCo2Ge7_relaxed.cif,-0.30462104,ThCo2Ge7,3.9,1.786057109949175
DiffCSP-gen,formula_TlGa4O6F_relaxed.cif,1.0005205,-0.4246740488651184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlGa4O6F_relaxed.cif,-2.109784,TlGa4O6F,2.75,1.0103629710818451
DiffCSP-gen,formula_TbCoCu3Ni2Ge5_relaxed.cif,3.5971403e-05,-4.167306322163108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCoCu3Ni2Ge5_relaxed.cif,-0.3259136,TbCoCu3Ni2Ge5,6.75,1.6393596310755
DiffCSP-gen,formula_TaCo3_relaxed.cif,-0.0014861599,-7.864437650343416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaCo3_relaxed.cif,-0.2272349,TaCo3,12.0,0.0
DiffCSP-gen,formula_Te2Mo2W2(SeS)3_relaxed.cif,-0.0006561689,-4.098100305883474,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2Mo2W2(SeS)3_relaxed.cif,-0.56852925,Te2Mo2W2(SeS)3,4.083333333333333,1.552328000849763
DiffCSP-gen,formula_TiFe2Sn_relaxed.cif,-0.00026375055,-1.2103505368697332e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiFe2Sn_relaxed.cif,-0.25022,TiFe2Sn,8.0,0.0
DiffCSP-gen,formula_TiSiNiIr_relaxed.cif,-0.00020505488,-2.556321771655833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiSiNiIr_relaxed.cif,-0.7210485,TiSiNiIr,10.0,0.0
DiffCSP-gen,formula_TmMgIrPd_relaxed.cif,-0.000521563,-0.1186393115214634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmMgIrPd_relaxed.cif,-0.73808634,TmMgIrPd,12.0,0.0
DiffCSP-gen,formula_TiV3O10_relaxed.cif,1.0003524,-0.6627726532311397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiV3O10_relaxed.cif,-2.4754987,TiV3O10,1.8571428571428572,1.0594569267279519
DiffCSP-gen,formula_Tm3MnGeBr13_relaxed.cif,0.999117,-0.9202281210439236,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm3MnGeBr13_relaxed.cif,-1.8599086,Tm3MnGeBr13,2.9444444444444446,1.5082079956109142
DiffCSP-gen,formula_Tl_relaxed.cif,-0.00064314157,-9.077731499989849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl_relaxed.cif,0.060196936,Tl,12.0,0.0
DiffCSP-gen,formula_TlRh3C_relaxed.cif,-0.00035100058,-6.402561153396868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlRh3C_relaxed.cif,-0.015071303,TlRh3C,4.8,3.919183588453085
DiffCSP-gen,formula_TiGe_relaxed.cif,-0.00031543523,-1.1049121715679032e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGe_relaxed.cif,-0.52262664,TiGe,6.0,0.0
DiffCSP-gen,formula_TbFe2Ni3_relaxed.cif,-0.0006250143,-1.4650095826398748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbFe2Ni3_relaxed.cif,-0.2330847,TbFe2Ni3,7.0,1.0
DiffCSP-gen,formula_TbPt2_relaxed.cif,-0.0014799349,-7.30440042818907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbPt2_relaxed.cif,-1.1124697,TbPt2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Ti7WN8_relaxed.cif,0.00044310838,-3.162239380608813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti7WN8_relaxed.cif,-1.6317648,Ti7WN8,6.0,0.0
DiffCSP-gen,formula_UGe2_relaxed.cif,0.00030416623,-7.237938096984317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UGe2_relaxed.cif,-0.26884267,UGe2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Ti2VGa_relaxed.cif,-0.000428278,-6.64972126836888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2VGa_relaxed.cif,-0.24500707,Ti2VGa,12.0,0.0
DiffCSP-gen,formula_TiBe4ZnB2_relaxed.cif,-0.0019528903,-2.101198983964751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiBe4ZnB2_relaxed.cif,-0.27990153,TiBe4ZnB2,2.875,1.7633419974582356
DiffCSP-gen,formula_ThCoSi_relaxed.cif,0.0010753423,-0.0629758265181639,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThCoSi_relaxed.cif,-0.7483765,ThCoSi,6.0,4.242640687119285
DiffCSP-gen,formula_TiPd_relaxed.cif,-0.0005781576,-0.0133992102875597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiPd_relaxed.cif,-0.57158613,TiPd,12.0,0.0
DiffCSP-gen,formula_U2(SiPt)3_relaxed.cif,0.00029964,-0.0319867528520454,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2(SiPt)3_relaxed.cif,-0.77792156,U2(SiPt)3,6.0,4.153311931459037
DiffCSP-gen,formula_UCrFeSe6_relaxed.cif,0.0003063865,-0.0353346417575115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCrFeSe6_relaxed.cif,-0.9968451,UCrFeSe6,3.5,1.6414763002993509
DiffCSP-gen,formula_TlCdIn2_relaxed.cif,-0.0035457313,-0.1571593747677966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCdIn2_relaxed.cif,-0.009582713,TlCdIn2,12.0,0.0
DiffCSP-gen,formula_Ti2Nb2O9_relaxed.cif,1.0006093,-2.0648361978722782,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Nb2O9_relaxed.cif,-3.196759,Ti2Nb2O9,2.3846153846153846,1.0769230769230769
DiffCSP-gen,formula_TaTiTc2_relaxed.cif,0.00011590123,-2.2524942660595013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiTc2_relaxed.cif,-0.5170675,TaTiTc2,8.0,0.0
DiffCSP-gen,formula_TbBi3_relaxed.cif,-0.0005146228,-4.039001945251699e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbBi3_relaxed.cif,-0.41418183,TbBi3,4.0,0.0
DiffCSP-gen,formula_TmSeS_relaxed.cif,0.9994999,-1.857469194086972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmSeS_relaxed.cif,-1.8649938,TmSeS,3.6666666666666665,1.247219128924647
DiffCSP-gen,formula_TaNiMo3As3Ir4_relaxed.cif,0.00049277395,-0.5141596632018006,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaNiMo3As3Ir4_relaxed.cif,-0.31063336,TaNiMo3As3Ir4,6.083333333333333,2.465033242958173
DiffCSP-gen,formula_Tl2S17_relaxed.cif,0.99841547,-0.2393269133384091,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2S17_relaxed.cif,-0.47759998,Tl2S17,2.0,0.7947194142390263
DiffCSP-gen,formula_TlV3OF9_relaxed.cif,1.0005006,-0.1666405624500114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlV3OF9_relaxed.cif,-2.9364603,TlV3OF9,2.0714285714285716,1.222660197758835
DiffCSP-gen,formula_TiAlCu2_relaxed.cif,0.0006175935,-9.302382498131313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAlCu2_relaxed.cif,-0.28774238,TiAlCu2,9.0,1.7320508075688772
DiffCSP-gen,formula_TeAsRh2_relaxed.cif,-0.00052383915,-0.8406484211079539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeAsRh2_relaxed.cif,-0.50943863,TeAsRh2,6.5,0.5
DiffCSP-gen,formula_UBr3_relaxed.cif,-0.0037447922,-8.40363451456382e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UBr3_relaxed.cif,-1.3765867,UBr3,4.5,2.598076211353316
DiffCSP-gen,formula_Te3MoW_relaxed.cif,0.12840593,-3.2650606950254217,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te3MoW_relaxed.cif,-0.05855359,Te3MoW,3.6,1.2
DiffCSP-gen,formula_Tb2Pd_relaxed.cif,-0.0006775409,-0.673430527255725,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Pd_relaxed.cif,-0.615757,Tb2Pd,4.666666666666667,1.699673171197595
DiffCSP-gen,formula_TiGaFeIr_relaxed.cif,-0.0008812882,6.975796969236784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGaFeIr_relaxed.cif,-0.5909436,TiGaFeIr,8.0,0.0
DiffCSP-gen,formula_TeSe19_relaxed.cif,1.0001518,-0.2439737334740342,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeSe19_relaxed.cif,-0.4073733,TeSe19,1.7,0.45825756949558394
DiffCSP-gen,formula_Tl3Cd2CoTe3_relaxed.cif,-0.0006504506,-0.0293462555959093,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3Cd2CoTe3_relaxed.cif,-0.2264021,Tl3Cd2CoTe3,3.5555555555555554,1.8324913891634047
DiffCSP-gen,formula_UCrN2_relaxed.cif,-0.00053597987,-3.264656821600713,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCrN2_relaxed.cif,-1.0284606,UCrN2,4.0,1.4142135623730951
DiffCSP-gen,formula_TaFe5(O2F)4_relaxed.cif,1.0004305,-0.3176812993809629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaFe5(O2F)4_relaxed.cif,-2.381534,TaFe5(O2F)4,3.611111111111111,0.8906233078822999
DiffCSP-gen,formula_Ti2GaH3SO5_relaxed.cif,-0.0013507195,-0.7048545245570544,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2GaH3SO5_relaxed.cif,-2.1516197,Ti2GaH3SO5,1.9166666666666667,1.25554326444328
DiffCSP-gen,formula_Ti2ZnCr_relaxed.cif,-0.0011195876,-0.0530260183789175,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2ZnCr_relaxed.cif,-0.07860054,Ti2ZnCr,10.0,2.0
DiffCSP-gen,formula_TaPt3_relaxed.cif,-0.0006077625,-4.537063059556183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaPt3_relaxed.cif,-0.7091217,TaPt3,12.0,0.0
DiffCSP-gen,formula_Th(GePd)2_relaxed.cif,0.00046046078,-7.963824339743554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th(GePd)2_relaxed.cif,-0.7714212,Th(GePd)2,6.8,4.621688003316537
DiffCSP-gen,formula_TiVSiRu_relaxed.cif,0.00029651076,-1.5520837920934982,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiVSiRu_relaxed.cif,-0.7066808,TiVSiRu,8.0,0.0
DiffCSP-gen,formula_U4H5Rh3_relaxed.cif,-0.0020242557,-0.63550213272774,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U4H5Rh3_relaxed.cif,-0.43919262,U4H5Rh3,2.6666666666666665,1.6499158227686108
DiffCSP-gen,formula_Te2Pt_relaxed.cif,-0.000985004,-0.3966218694776991,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2Pt_relaxed.cif,-0.5723946,Te2Pt,4.0,1.4142135623730951
DiffCSP-gen,formula_TiWO5_relaxed.cif,0.9957751,-1.671842905107822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiWO5_relaxed.cif,-2.639278,TiWO5,2.2857142857142856,1.2777531299998799
DiffCSP-gen,formula_TaMnAlTc_relaxed.cif,0.00020154566,-7.907340265358106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaMnAlTc_relaxed.cif,-0.4356339,TaMnAlTc,8.0,0.0
DiffCSP-gen,formula_Ti3AlB_relaxed.cif,-0.00028068572,-1.564465574217463e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3AlB_relaxed.cif,-0.49672872,Ti3AlB,4.8,3.919183588453085
DiffCSP-gen,formula_TeMo2WSeS7_relaxed.cif,0.1431141,-5.575586831774129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeMo2WSeS7_relaxed.cif,-0.80164135,TeMo2WSeS7,3.8333333333333335,1.5723301886761005
DiffCSP-gen,formula_TiAl2Ni_relaxed.cif,-0.00022421032,-1.5108788769856792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAl2Ni_relaxed.cif,-0.48734325,TiAl2Ni,12.0,0.0
DiffCSP-gen,formula_TaVCu5AgO12_relaxed.cif,0.0006763935,-0.108518488136552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaVCu5AgO12_relaxed.cif,-1.4673545,TaVCu5AgO12,2.7,1.1
DiffCSP-gen,formula_TbFeCo2_relaxed.cif,-0.0020642541,-1.076959108984424e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbFeCo2_relaxed.cif,-0.08071718,TbFeCo2,6.5,3.278719262151
DiffCSP-gen,formula_TlFeSe3_relaxed.cif,-0.00023809448,-0.0196835034903315,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlFeSe3_relaxed.cif,-0.2587678,TlFeSe3,3.2,1.4696938456699067
DiffCSP-gen,formula_TiPdPt2_relaxed.cif,-0.001020968,-7.740376546281883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiPdPt2_relaxed.cif,-0.8084192,TiPdPt2,12.0,0.0
DiffCSP-gen,formula_Tb2AlAg_relaxed.cif,3.9823353e-06,-0.4280873413483284,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2AlAg_relaxed.cif,-0.361735,Tb2AlAg,8.0,0.0
DiffCSP-gen,formula_Tl3GeSe3_relaxed.cif,1.0000666,-0.0823816604324854,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3GeSe3_relaxed.cif,-0.30874902,Tl3GeSe3,2.4285714285714284,1.3997084244475302
DiffCSP-gen,formula_Te6Mo4WSe_relaxed.cif,-0.00080951303,-3.292842382401972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te6Mo4WSe_relaxed.cif,-0.19871944,Te6Mo4WSe,4.5,1.5
DiffCSP-gen,formula_Tb4Co3_relaxed.cif,-0.001952,-0.0207790715500479,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb4Co3_relaxed.cif,-0.19425629,Tb4Co3,4.285714285714286,1.4846149779161806
DiffCSP-gen,formula_TiAl2Co4S_relaxed.cif,-0.00043587014,-0.0527586046803258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAl2Co4S_relaxed.cif,-0.7303859,TiAl2Co4S,7.5,3.24037034920393
DiffCSP-gen,formula_Tm2AlNi2_relaxed.cif,-0.0007064827,-8.31992345578679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2AlNi2_relaxed.cif,-0.58178705,Tm2AlNi2,4.4,1.3564659966250536
DiffCSP-gen,formula_Tm(CoSi)2_relaxed.cif,0.00031718984,-1.0318013803442581e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm(CoSi)2_relaxed.cif,-0.7906631,Tm(CoSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_U2(NiSn3)3_relaxed.cif,-0.00017021596,-0.0402854661246774,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2(NiSn3)3_relaxed.cif,-0.23945227,U2(NiSn3)3,4.0,2.0354009783964297
DiffCSP-gen,formula_TmIn3_relaxed.cif,0.00057512894,-8.271124908182564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmIn3_relaxed.cif,-0.33353657,TmIn3,12.0,0.0
DiffCSP-gen,formula_TaSiGeIr_relaxed.cif,0.0011565499,-0.2584786562822377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaSiGeIr_relaxed.cif,-0.50147986,TaSiGeIr,5.5,3.774917217635375
DiffCSP-gen,formula_Ta4Fe(Si2Os)2_relaxed.cif,0.00036838278,-0.0130124148375773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta4Fe(Si2Os)2_relaxed.cif,-0.60399365,Ta4Fe(Si2Os)2,5.454545454545454,2.7090298955911525
DiffCSP-gen,formula_Ti4O_relaxed.cif,-0.0019178689,-1.5373256451620858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti4O_relaxed.cif,-1.0425433,Ti4O,7.2,4.069397989875161
DiffCSP-gen,formula_TiFeCo6_relaxed.cif,-0.0011148676,-6.12345674577711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiFeCo6_relaxed.cif,-0.12868072,TiFeCo6,12.0,0.0
DiffCSP-gen,formula_TmB3C_relaxed.cif,0.0004943311,-3.1296272776599694e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmB3C_relaxed.cif,-0.36105,TmB3C,2.4,1.3564659966250538
DiffCSP-gen,formula_TmAgF6_relaxed.cif,0.9905379,-2.6176236964888335e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmAgF6_relaxed.cif,-2.91193,TmAgF6,3.0,1.7320508075688772
DiffCSP-gen,formula_TbScInSn_relaxed.cif,0.00041669607,-1.2857643036400173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbScInSn_relaxed.cif,-0.5677652,TbScInSn,12.0,0.0
DiffCSP-gen,formula_TmSiNi3Pd_relaxed.cif,-0.0004813522,-0.036072533608688,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmSiNi3Pd_relaxed.cif,-0.68023777,TmSiNi3Pd,7.0,0.5773502691896257
DiffCSP-gen,formula_Ti2SiOs_relaxed.cif,-0.0006144941,-1.2934102104527988e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2SiOs_relaxed.cif,-0.6454264,Ti2SiOs,8.5,0.5
DiffCSP-gen,formula_TmMgHg2_relaxed.cif,-0.0006584637,-6.019810272288323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmMgHg2_relaxed.cif,-0.4100811,TmMgHg2,8.0,0.0
DiffCSP-gen,formula_Tb2AlSn2Au_relaxed.cif,0.0005448982,-0.2447666653197386,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2AlSn2Au_relaxed.cif,-0.71959233,Tb2AlSn2Au,5.0,2.23606797749979
DiffCSP-gen,formula_Ti2AgPt_relaxed.cif,-0.00088933855,-9.04946371235502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2AgPt_relaxed.cif,-0.48144883,Ti2AgPt,12.0,0.0
DiffCSP-gen,formula_Ti3Au_relaxed.cif,-0.00039393455,-0.2352566174506379,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3Au_relaxed.cif,-0.304342,Ti3Au,12.0,0.0
DiffCSP-gen,formula_TiMn2V_relaxed.cif,-0.0018098466,-1.1223312395667828e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMn2V_relaxed.cif,-0.27532676,TiMn2V,8.0,0.0
DiffCSP-gen,formula_TiNb8FeCo2CuSi3Sn_relaxed.cif,0.0009503886,-0.0565455100424525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNb8FeCo2CuSi3Sn_relaxed.cif,-0.4299042,TiNb8FeCo2CuSi3Sn,5.176470588235294,2.2290935672348726
DiffCSP-gen,formula_Ti6NiO13_relaxed.cif,1.000706,-1.433534318760755,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti6NiO13_relaxed.cif,-3.140463,Ti6NiO13,2.5,1.0723805294763609
DiffCSP-gen,formula_ThGe9_relaxed.cif,-0.0004344955,-0.5237061688752547,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThGe9_relaxed.cif,-0.056456342,ThGe9,6.4,2.8000000000000003
DiffCSP-gen,formula_Tl(FeS)2_relaxed.cif,-0.0010662004,-1.3361528753166805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl(FeS)2_relaxed.cif,-0.6631737,Tl(FeS)2,5.6,3.2000000000000006
DiffCSP-gen,formula_TiNbAl8Rh_relaxed.cif,0.0004690662,-1.562366948685648,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNbAl8Rh_relaxed.cif,-0.49774116,TiNbAl8Rh,10.909090909090908,1.311109554714178
DiffCSP-gen,formula_TiZnGa13Se3O2_relaxed.cif,0.0012060218,-3.114294912665454,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZnGa13Se3O2_relaxed.cif,-0.71884584,TiZnGa13Se3O2,3.95,1.8567444627627143
DiffCSP-gen,formula_TmNi5_relaxed.cif,-0.0005611405,-8.644731798570332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmNi5_relaxed.cif,-0.34501827,TmNi5,7.0,1.0
DiffCSP-gen,formula_Ti2Ge_relaxed.cif,-0.00040573627,-1.1812933982561613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Ge_relaxed.cif,-0.61895406,Ti2Ge,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_UGaSiGe2_relaxed.cif,1.4368445e-05,-2.9294352734366096,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UGaSiGe2_relaxed.cif,-0.17547551,UGaSiGe2,6.4,1.624807680927192
DiffCSP-gen,formula_TeSeO3_relaxed.cif,1.0000308,-0.5093070518503506,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeSeO3_relaxed.cif,-1.2522972,TeSeO3,1.5,0.5
DiffCSP-gen,formula_Tl2ZnGe5_relaxed.cif,-0.0008498356,-0.0357645935546404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2ZnGe5_relaxed.cif,0.105483085,Tl2ZnGe5,5.125,2.0879116360612584
DiffCSP-gen,formula_Ti4Al2Si_relaxed.cif,-0.0004825443,-1.8891655353523416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti4Al2Si_relaxed.cif,-0.49896604,Ti4Al2Si,6.857142857142857,3.522522287410844
DiffCSP-gen,formula_UCu6P6S_relaxed.cif,0.0012430474,-0.0444755037140574,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCu6P6S_relaxed.cif,-0.2627251,UCu6P6S,3.4285714285714284,0.9035079029052513
DiffCSP-gen,formula_Te2W3S7_relaxed.cif,-0.0039574243,-3.421275110952979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2W3S7_relaxed.cif,-0.81741345,Te2W3S7,3.8333333333333335,1.5723301886761003
DiffCSP-gen,formula_Tl2CuHg3Bi3O11_relaxed.cif,0.0037999228,-4.012453904596626,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2CuHg3Bi3O11_relaxed.cif,-1.1400462,Tl2CuHg3Bi3O11,2.75,1.1779218989389746
DiffCSP-gen,formula_TaFeSi_relaxed.cif,0.00079864636,-2.181346350838403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaFeSi_relaxed.cif,-0.60500246,TaFeSi,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_Tb3Mo2O11_relaxed.cif,0.99878705,-0.0931001849290549,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3Mo2O11_relaxed.cif,-2.9430516,Tb3Mo2O11,2.625,1.899835519196333
DiffCSP-gen,formula_TmS_relaxed.cif,-0.0011836439,-8.408072851608062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmS_relaxed.cif,-2.2045243,TmS,6.0,0.0
DiffCSP-gen,formula_TiNiW_relaxed.cif,-0.00030004233,-0.0563884398963364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNiW_relaxed.cif,-0.20882031,TiNiW,9.333333333333334,1.8856180831641267
DiffCSP-gen,formula_TmAlFeGe_relaxed.cif,0.0003046021,-3.439313135636147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmAlFeGe_relaxed.cif,-0.54106414,TmAlFeGe,5.25,1.299038105676658
DiffCSP-gen,formula_TePH4O7_relaxed.cif,0.9994496,-5.065317362218326,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TePH4O7_relaxed.cif,-1.7252539,TePH4O7,1.4615384615384615,0.9294650748918901
DiffCSP-gen,formula_TeW2SeS2_relaxed.cif,-0.0025762431,-0.0758213946806304,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeW2SeS2_relaxed.cif,-0.74789095,TeW2SeS2,4.0,1.4142135623730951
DiffCSP-gen,formula_Tb2Fe5C3_relaxed.cif,-0.0005444661,-1.251001273636971,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Fe5C3_relaxed.cif,-0.1677672,Tb2Fe5C3,3.6,1.42828568570857
DiffCSP-gen,formula_TlAgGe3MoS8_relaxed.cif,0.9996388,-0.1474713704329163,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlAgGe3MoS8_relaxed.cif,-0.71719205,TlAgGe3MoS8,2.5714285714285716,1.2936264483053452
DiffCSP-gen,formula_Tl4B2H2O5_relaxed.cif,1.000019,-0.69699388360485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl4B2H2O5_relaxed.cif,-1.4952453,Tl4B2H2O5,1.5384615384615385,0.8426500884694863
DiffCSP-gen,formula_TiZn2Os_relaxed.cif,-0.0012644343,-0.6192795314528919,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZn2Os_relaxed.cif,-0.2560906,TiZn2Os,12.0,0.0
DiffCSP-gen,formula_TmTh3Se4_relaxed.cif,-0.00070590153,-0.5077625581394416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmTh3Se4_relaxed.cif,-1.7761288,TmTh3Se4,6.0,0.0
DiffCSP-gen,formula_Tl(FeAs)2_relaxed.cif,-0.0009260699,-8.950942080238699e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl(FeAs)2_relaxed.cif,-0.11505273,Tl(FeAs)2,7.2,2.9933259094191533
DiffCSP-gen,formula_Te2Mo_relaxed.cif,0.9941511,-0.1299712590085467,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2Mo_relaxed.cif,-0.43789572,Te2Mo,4.0,1.4142135623730951
DiffCSP-gen,formula_Ti2NiB7_relaxed.cif,-0.00095185265,-0.1470876079612562,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2NiB7_relaxed.cif,-0.65700495,Ti2NiB7,4.6,3.2
DiffCSP-gen,formula_ThBi2Au_relaxed.cif,-0.00085900724,-5.4137748704035856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThBi2Au_relaxed.cif,-0.49956477,ThBi2Au,12.0,0.0
DiffCSP-gen,formula_TiSnRh2_relaxed.cif,-0.00016826391,-2.232829409774369,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiSnRh2_relaxed.cif,-0.7198987,TiSnRh2,10.0,0.0
DiffCSP-gen,formula_U3Rh5_relaxed.cif,-0.0026072785,-0.0763066965991519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U3Rh5_relaxed.cif,-0.6180091,U3Rh5,8.125,2.2043990110685496
DiffCSP-gen,formula_Tc2SnSe7_relaxed.cif,1.0021584,-0.513130848440382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tc2SnSe7_relaxed.cif,-0.6959026,Tc2SnSe7,3.2,1.7776388834631178
DiffCSP-gen,formula_UCo4W_relaxed.cif,-0.0012862347,-1.026041814546698,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCo4W_relaxed.cif,-0.13879746,UCo4W,6.833333333333333,0.8975274678557507
DiffCSP-gen,formula_UGeRh_relaxed.cif,-0.00017553568,-8.243012908857305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UGeRh_relaxed.cif,-0.5202332,UGeRh,5.666666666666667,1.6996731711975948
DiffCSP-gen,formula_ThUCdN3_relaxed.cif,-0.00030951947,-1.579840806730351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThUCdN3_relaxed.cif,-1.3942473,ThUCdN3,2.8333333333333335,1.2133516482134197
DiffCSP-gen,formula_Tb(FeSi)2_relaxed.cif,-0.00076822564,-2.0611076916007765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb(FeSi)2_relaxed.cif,-0.67189264,Tb(FeSi)2,6.4,4.800000000000001
DiffCSP-gen,formula_TiC_relaxed.cif,-0.0018680245,-1.534327675402768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiC_relaxed.cif,-0.8221259,TiC,6.0,0.0
DiffCSP-gen,formula_TiNi3_relaxed.cif,-0.00031564012,-1.4394664003239917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNi3_relaxed.cif,-0.48302168,TiNi3,12.0,0.0
DiffCSP-gen,formula_U2SF2_relaxed.cif,-0.0004134886,-1.0176879836536565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2SF2_relaxed.cif,-2.7716942,U2SF2,6.8,0.39999999999999997
DiffCSP-gen,formula_TlNiF4_relaxed.cif,1.0000124,-1.7417916608373734,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlNiF4_relaxed.cif,-2.1578624,TlNiF4,2.3333333333333335,1.1055415967851332
DiffCSP-gen,formula_Te2Mo3WS6_relaxed.cif,-0.00093124807,-0.0659668315931178,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2Mo3WS6_relaxed.cif,-0.9724288,Te2Mo3WS6,4.0,1.4142135623730951
DiffCSP-gen,formula_TiAl_relaxed.cif,-0.000101257116,-1.690458472762286e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAl_relaxed.cif,-0.40269512,TiAl,12.0,0.0
DiffCSP-gen,formula_TiCo11_relaxed.cif,-0.0015725456,6.424867836894171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCo11_relaxed.cif,-0.050983474,TiCo11,12.0,0.0
DiffCSP-gen,formula_TaAsRh_relaxed.cif,0.00048751757,-0.5377140846996367,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAsRh_relaxed.cif,-0.533757,TaAsRh,4.666666666666667,1.699673171197595
DiffCSP-gen,formula_TbCu2_relaxed.cif,-0.00056271255,-0.9619294943206984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCu2_relaxed.cif,-0.2681018,TbCu2,6.0,4.242640687119285
DiffCSP-gen,formula_TaGe3Te4I_relaxed.cif,-0.047261894,-0.6443541914373382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaGe3Te4I_relaxed.cif,-0.50057626,TaGe3Te4I,4.0,1.4142135623730951
DiffCSP-gen,formula_TiCl2_relaxed.cif,0.0023091845,-4.709294063301668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCl2_relaxed.cif,-1.9025586,TiCl2,4.0,1.4142135623730951
DiffCSP-gen,formula_Ti2FeCoO6_relaxed.cif,1.0008293,-0.3144480276830809,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2FeCoO6_relaxed.cif,-2.684282,Ti2FeCoO6,2.4,1.9595917942265422
DiffCSP-gen,formula_Te5Mo4S3_relaxed.cif,-0.0010763705,-3.1401465082554663,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te5Mo4S3_relaxed.cif,-0.66061735,Te5Mo4S3,4.0,1.4142135623730951
DiffCSP-gen,formula_TiAg2_relaxed.cif,-0.0006204434,-0.0355938057322682,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAg2_relaxed.cif,-0.01581946,TiAg2,12.0,0.0
DiffCSP-gen,formula_Tl2Cu3Se2_relaxed.cif,0.002801314,-6.434495071235729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2Cu3Se2_relaxed.cif,-0.2918555,Tl2Cu3Se2,3.4285714285714284,1.6781914463529615
DiffCSP-gen,formula_TbGa2_relaxed.cif,-0.00061540306,-8.525169300269744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbGa2_relaxed.cif,-0.65776086,TbGa2,6.0,4.242640687119285
DiffCSP-gen,formula_TbO2_relaxed.cif,0.0071916655,-4.85030840954852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbO2_relaxed.cif,-3.0708728,TbO2,6.666666666666667,0.9428090415820634
DiffCSP-gen,formula_TiGaPt2_relaxed.cif,-0.000579115,-1.93165342970582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGaPt2_relaxed.cif,-0.8733654,TiGaPt2,12.0,0.0
DiffCSP-gen,formula_Ti3InAu4_relaxed.cif,0.000701949,-0.0187044223760962,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3InAu4_relaxed.cif,-0.37611526,Ti3InAu4,11.75,0.6614378277661477
DiffCSP-gen,formula_TaNiW2C3_relaxed.cif,0.0007665567,-2.035974518936529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaNiW2C3_relaxed.cif,-0.18361807,TaNiW2C3,5.142857142857143,1.355261854357877
DiffCSP-gen,formula_TaTiAlAg_relaxed.cif,0.0001539439,-1.9896176155397245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiAlAg_relaxed.cif,0.025674805,TaTiAlAg,8.0,0.0
DiffCSP-gen,formula_UCd3Pd3Pb_relaxed.cif,-0.00010175258,-0.6347574206589309,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCd3Pd3Pb_relaxed.cif,-0.28523234,UCd3Pd3Pb,7.75,2.1065374432940898
DiffCSP-gen,formula_Tb2ZnSb4_relaxed.cif,-0.0029089302,-0.0263688659578601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2ZnSb4_relaxed.cif,-0.8255626,Tb2ZnSb4,6.285714285714286,3.282607226593159
DiffCSP-gen,formula_TlAs2O3_relaxed.cif,0.99908364,-0.3820753647495901,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlAs2O3_relaxed.cif,-1.4259553,TlAs2O3,1.9166666666666667,0.4930066485916347
DiffCSP-gen,formula_TbErIr2_relaxed.cif,-0.00021254644,-0.9618435006230468,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbErIr2_relaxed.cif,-0.8452358,TbErIr2,8.0,0.0
DiffCSP-gen,formula_TiS_relaxed.cif,0.0005053133,-1.8281712977858449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiS_relaxed.cif,-1.6682961,TiS,6.0,0.0
DiffCSP-gen,formula_TbGdPt2_relaxed.cif,-0.001316946,-0.90740418761941,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbGdPt2_relaxed.cif,-1.1895305,TbGdPt2,8.0,0.0
DiffCSP-gen,formula_Te3W2Se_relaxed.cif,0.9925529,-0.2250466818069698,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te3W2Se_relaxed.cif,-0.3494041,Te3W2Se,4.0,1.4142135623730951
DiffCSP-gen,formula_TaMnNi7_relaxed.cif,-2.047047e-05,-9.232493293462942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaMnNi7_relaxed.cif,-0.22560626,TaMnNi7,12.0,0.0
DiffCSP-gen,formula_Ti(PbO2)3_relaxed.cif,1.0002898,-1.3239221673127446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti(PbO2)3_relaxed.cif,-2.0728288,Ti(PbO2)3,2.4,1.3564659966250538
DiffCSP-gen,formula_TiNi_relaxed.cif,-0.0010535419,-1.6653839997864943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNi_relaxed.cif,-0.37659007,TiNi,8.0,0.0
DiffCSP-gen,formula_TaTiCd2O6_relaxed.cif,0.99743927,-0.0835625781606798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiCd2O6_relaxed.cif,-2.6412427,TaTiCd2O6,3.3,1.7916472867168916
DiffCSP-gen,formula_TePbO3_relaxed.cif,0.997458,-1.1399016633560584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TePbO3_relaxed.cif,-1.5758564,TePbO3,2.0,1.3416407864998738
DiffCSP-gen,formula_Tb2TlSCl_relaxed.cif,-0.0009953454,-0.2408752267814793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2TlSCl_relaxed.cif,-1.8260006,Tb2TlSCl,4.2,1.469693845669907
DiffCSP-gen,formula_TbPrCu2_relaxed.cif,-0.0007822886,-5.6709089873727714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbPrCu2_relaxed.cif,-0.14540596,TbPrCu2,8.0,0.0
DiffCSP-gen,formula_Tb3Gd_relaxed.cif,-0.0005112253,-7.765694956604851e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3Gd_relaxed.cif,0.03661795,Tb3Gd,12.0,0.0
DiffCSP-gen,formula_TaCoNi14_relaxed.cif,0.00029020756,-1.241431239799813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaCoNi14_relaxed.cif,-0.10758954,TaCoNi14,12.0,0.0
DiffCSP-gen,formula_Tl4HgC4O9_relaxed.cif,1.0005864,-0.3463303496867219,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl4HgC4O9_relaxed.cif,-1.3740636,Tl4HgC4O9,1.8333333333333333,1.0671873729054748
DiffCSP-gen,formula_TbInCu4_relaxed.cif,-0.0013380796,-8.987693123903372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbInCu4_relaxed.cif,-0.26941258,TbInCu4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_TiMn6Cr2Cd3Ni4_relaxed.cif,-0.00038418174,-6.377649082412632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMn6Cr2Cd3Ni4_relaxed.cif,0.021211341,TiMn6Cr2Cd3Ni4,5.375,2.6190408549696205
DiffCSP-gen,formula_TaTlSe2_relaxed.cif,0.0015373975,-1.2404801729644793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTlSe2_relaxed.cif,-0.8323977,TaTlSe2,6.0,3.6742346141747673
DiffCSP-gen,formula_TiCrS6_relaxed.cif,0.0010527447,-0.3596996196804057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCrS6_relaxed.cif,-1.101189,TiCrS6,2.0,1.224744871391589
DiffCSP-gen,formula_Tl3AgSe4_relaxed.cif,0.99922264,-0.0876592422955968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3AgSe4_relaxed.cif,-0.31597143,Tl3AgSe4,2.5,1.118033988749895
DiffCSP-gen,formula_Ti2Nb4AlGa_relaxed.cif,0.0010617673,-7.817509399019466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Nb4AlGa_relaxed.cif,-0.30490884,Ti2Nb4AlGa,4.5,4.330127018922194
DiffCSP-gen,formula_TiGeS_relaxed.cif,-0.0011035502,-3.3294397317202407,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGeS_relaxed.cif,-1.1877303,TiGeS,4.0,0.0
DiffCSP-gen,formula_TiP4HO12_relaxed.cif,0.99931943,-1.0479539490924925,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiP4HO12_relaxed.cif,-2.6455097,TiP4HO12,2.111111111111111,1.286204100310025
DiffCSP-gen,formula_TbBrO_relaxed.cif,0.9993104,-0.3460490240539192,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbBrO_relaxed.cif,-3.276891,TbBrO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_TiO2_relaxed.cif,0.00080605596,-0.3035761543351824,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiO2_relaxed.cif,-3.455166,TiO2,4.0,1.4142135623730951
DiffCSP-gen,formula_TiGeRu2_relaxed.cif,-0.00022363663,-1.610090059097396,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGeRu2_relaxed.cif,-0.6784911,TiGeRu2,8.0,0.0
DiffCSP-gen,formula_TmScCo4_relaxed.cif,-0.0023103803,7.799999290309327e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmScCo4_relaxed.cif,-0.32482052,TmScCo4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_TmBPt3_relaxed.cif,-0.00092769414,-2.760502203788019,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmBPt3_relaxed.cif,-0.91704476,TmBPt3,4.0,4.147288270665544
DiffCSP-gen,formula_Th3Ga2_relaxed.cif,7.660687e-05,-9.642976002088108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th3Ga2_relaxed.cif,-0.44205353,Th3Ga2,3.6,2.2449944320643644
DiffCSP-gen,formula_TiZnCuNi_relaxed.cif,-0.00091778114,-1.8235006260067583,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZnCuNi_relaxed.cif,-0.2990594,TiZnCuNi,12.0,0.0
DiffCSP-gen,formula_TiFeSe2_relaxed.cif,-0.0018962361,-1.0177261950701305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiFeSe2_relaxed.cif,-0.6753198,TiFeSe2,6.0,0.0
DiffCSP-gen,formula_Tb(ZnGa)2_relaxed.cif,-0.0017066933,-0.9725324871972548,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb(ZnGa)2_relaxed.cif,-0.4433178,Tb(ZnGa)2,6.8,2.638181191654584
DiffCSP-gen,formula_Tb_relaxed.cif,-0.0008085333,-0.3915364548735633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb_relaxed.cif,0.022294387,Tb,12.0,0.0
DiffCSP-gen,formula_Ti2Sb4(ClO)5_relaxed.cif,0.99496746,-4.533617137376803,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Sb4(ClO)5_relaxed.cif,-1.9634643,Ti2Sb4(ClO)5,2.25,0.75
DiffCSP-gen,formula_TlGa2Se5_relaxed.cif,1.0004287,-0.0516394729774955,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlGa2Se5_relaxed.cif,-0.65341145,TlGa2Se5,2.8125,0.8816709987291178
DiffCSP-gen,formula_Tc2HC2_relaxed.cif,0.00065829605,-5.737581381694096,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tc2HC2_relaxed.cif,0.36712053,Tc2HC2,4.4,1.3564659966250536
DiffCSP-gen,formula_TiZn2CuNi4_relaxed.cif,-0.00082071126,-9.694635467121908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZn2CuNi4_relaxed.cif,-0.30368185,TiZn2CuNi4,12.0,0.0
DiffCSP-gen,formula_TiTe2_relaxed.cif,0.0004576072,-9.51767087833134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiTe2_relaxed.cif,-0.7699343,TiTe2,4.0,1.4142135623730951
DiffCSP-gen,formula_Tb3Pm_relaxed.cif,-0.001289323,-0.5445462325019752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3Pm_relaxed.cif,0.01749295,Tb3Pm,12.0,0.0
DiffCSP-gen,formula_Tm2Al2In_relaxed.cif,0.00011323765,-8.056907565100855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2Al2In_relaxed.cif,-0.43953368,Tm2Al2In,4.4,1.3564659966250536
DiffCSP-gen,formula_Ti2Mn4VFe2(Co2Ni)2_relaxed.cif,-0.0020616539,-1.0698468155588587,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Mn4VFe2(Co2Ni)2_relaxed.cif,-0.17095542,Ti2Mn4VFe2(Co2Ni)2,6.8,1.6812693617224654
DiffCSP-gen,formula_Ti2Ga2Co(NiSe4)3_relaxed.cif,0.00039950758,-0.0285621255993884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Ga2Co(NiSe4)3_relaxed.cif,-0.73644435,Ti2Ga2Co(NiSe4)3,3.8,1.4000000000000001
DiffCSP-gen,formula_Te2MoS_relaxed.cif,0.11783067,-3.174627274035273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2MoS_relaxed.cif,-0.63834906,Te2MoS,3.8333333333333335,1.5723301886761005
DiffCSP-gen,formula_TbSn3_relaxed.cif,0.00021366403,-7.749119195609563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbSn3_relaxed.cif,-0.46119732,TbSn3,12.0,0.0
DiffCSP-gen,formula_Tm2CdPb2Au_relaxed.cif,-0.0004458651,-0.4903377547849671,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2CdPb2Au_relaxed.cif,-0.4595693,Tm2CdPb2Au,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_Ti2VNi6_relaxed.cif,-0.00045817345,-0.04819467385074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2VNi6_relaxed.cif,-0.40886956,Ti2VNi6,11.555555555555555,0.8314794192830981
DiffCSP-gen,formula_TcCl4_relaxed.cif,1.0007702,-1.3610734659593869e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TcCl4_relaxed.cif,-1.1440622,TcCl4,2.4,1.8547236990991405
DiffCSP-gen,formula_Ti2AlC_relaxed.cif,-0.0012686476,-8.045347957933328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2AlC_relaxed.cif,-0.6990365,Ti2AlC,6.0,3.6742346141747673
DiffCSP-gen,formula_Tm2Cu7Ge5_relaxed.cif,0.00044797733,-0.016093810629461,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2Cu7Ge5_relaxed.cif,-0.3514376,Tm2Cu7Ge5,6.357142857142857,1.9859198249225494
DiffCSP-gen,formula_TbNi5_relaxed.cif,-0.00090295076,-8.68966988016988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbNi5_relaxed.cif,-0.33155712,TbNi5,7.0,1.0
DiffCSP-gen,formula_TiAl3CuNi14O_relaxed.cif,0.00015723705,-0.075554965365649,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAl3CuNi14O_relaxed.cif,-0.35741794,TiAl3CuNi14O,8.25,3.7798809505062456
DiffCSP-gen,formula_Tc3N8_relaxed.cif,-0.0003192611,-0.0726546788235948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tc3N8_relaxed.cif,-0.0008292347,Tc3N8,1.6363636363636365,0.7713892158398701
DiffCSP-gen,formula_ThCdS2_relaxed.cif,-0.001386039,-0.0470171998313512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThCdS2_relaxed.cif,-1.5748746,ThCdS2,6.0,0.0
DiffCSP-gen,formula_TbCdSnAu_relaxed.cif,5.1949173e-05,-1.4939753579141146,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCdSnAu_relaxed.cif,-0.5705089,TbCdSnAu,12.0,0.0
DiffCSP-gen,formula_TbHo3Co(RuO4)3_relaxed.cif,0.0011521392,-1.4208626778175088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbHo3Co(RuO4)3_relaxed.cif,-2.671588,TbHo3Co(RuO4)3,3.5,1.5652475842498528
DiffCSP-gen,formula_ThHg_relaxed.cif,-0.00039723888,-4.3556088482613894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThHg_relaxed.cif,-0.21646349,ThHg,12.0,0.0
DiffCSP-gen,formula_TiGa5FeNi9_relaxed.cif,-0.0010122284,-5.065633746580922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGa5FeNi9_relaxed.cif,-0.38585752,TiGa5FeNi9,10.1875,1.87812240016459
DiffCSP-gen,formula_TmIn4GaNi_relaxed.cif,-0.0010262206,-9.853957743021117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmIn4GaNi_relaxed.cif,-0.29461527,TmIn4GaNi,6.0,3.927922024247863
DiffCSP-gen,formula_Tb2NiB17_relaxed.cif,-0.0013821162,-2.593659423372432e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2NiB17_relaxed.cif,-0.3873049,Tb2NiB17,4.85,1.3143439428094914
DiffCSP-gen,formula_Tb2ThMg_relaxed.cif,-0.00023819879,-0.9007647798056176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2ThMg_relaxed.cif,0.02353257,Tb2ThMg,12.0,0.0
DiffCSP-gen,formula_U13Hg7_relaxed.cif,0.0018168725,-0.3345125402480383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U13Hg7_relaxed.cif,0.008432984,U13Hg7,4.0,2.4899799195977463
DiffCSP-gen,formula_Te9Mo2W_relaxed.cif,0.37349626,-3.7299283885005536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te9Mo2W_relaxed.cif,-0.1575423,Te9Mo2W,4.5,1.5
DiffCSP-gen,formula_TbTe_relaxed.cif,0.0010721833,-1.4482501417292302,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbTe_relaxed.cif,-1.4885514,TbTe,6.0,0.0
DiffCSP-gen,formula_TiAl2Cu_relaxed.cif,0.0007001646,-1.5631503271700798e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAl2Cu_relaxed.cif,-0.38920057,TiAl2Cu,9.0,1.7320508075688772
DiffCSP-gen,formula_TiNi2Ge_relaxed.cif,0.00022764131,7.179540817926056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNi2Ge_relaxed.cif,-0.536947,TiNi2Ge,8.0,0.0
DiffCSP-gen,formula_TiCd_relaxed.cif,-0.00251206,5.7451680534699654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCd_relaxed.cif,0.13073248,TiCd,12.0,0.0
DiffCSP-gen,formula_TbMgZn_relaxed.cif,-0.0013732947,-1.239234693407648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbMgZn_relaxed.cif,-0.27823484,TbMgZn,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_TbH_relaxed.cif,2.3782253e-05,-4.912537147595454e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbH_relaxed.cif,-0.4543062,TbH,6.0,0.0
DiffCSP-gen,formula_TeMo_relaxed.cif,-0.00068551674,-2.66394699959875,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeMo_relaxed.cif,-0.005651891,TeMo,3.0,0.0
DiffCSP-gen,formula_U4Ga5SbAu2_relaxed.cif,0.00056253374,-0.0562459901838705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U4Ga5SbAu2_relaxed.cif,-0.29968828,U4Ga5SbAu2,2.1666666666666665,1.1426091000668408
DiffCSP-gen,formula_TlNiO2_relaxed.cif,0.9973185,-0.3265977772067516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlNiO2_relaxed.cif,-0.89007485,TlNiO2,3.25,1.0897247358851685
DiffCSP-gen,formula_TbYbAg2_relaxed.cif,-0.00088956207,-1.9004780530474536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbYbAg2_relaxed.cif,-0.37198287,TbYbAg2,8.0,0.0
DiffCSP-gen,formula_Tb3Mg5Si3_relaxed.cif,-0.00146617,-0.014748049850595,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3Mg5Si3_relaxed.cif,-0.46675,Tb3Mg5Si3,4.818181818181818,1.3360853142453697
DiffCSP-gen,formula_U2MnB3C_relaxed.cif,-0.00070145354,-3.463673732860662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2MnB3C_relaxed.cif,-0.4081682,U2MnB3C,2.0,1.0690449676496976
DiffCSP-gen,formula_TiCrC_relaxed.cif,-0.0012722537,-0.362888742392519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCrC_relaxed.cif,-0.4889234,TiCrC,4.0,1.4142135623730951
DiffCSP-gen,formula_Tb2InPd_relaxed.cif,-0.001310125,-1.2233937661690095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2InPd_relaxed.cif,-0.7085303,Tb2InPd,9.0,1.7320508075688772
DiffCSP-gen,formula_TbPtPb_relaxed.cif,-0.0004468225,-6.390750387989207e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbPtPb_relaxed.cif,-0.86978436,TbPtPb,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Ti2V3Tc5N3_relaxed.cif,-0.0013734773,-0.0483650061422684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2V3Tc5N3_relaxed.cif,-0.7273159,Ti2V3Tc5N3,3.8461538461538463,1.9153691689213435
DiffCSP-gen,formula_Ti6Al3Cr_relaxed.cif,-0.0006161481,-1.6906677357215767,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti6Al3Cr_relaxed.cif,-0.25807214,Ti6Al3Cr,8.4,0.4898979485566356
DiffCSP-gen,formula_Ti5MnCr2CoSi3C2_relaxed.cif,-0.00059874356,-3.859023091061561,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti5MnCr2CoSi3C2_relaxed.cif,-0.60825396,Ti5MnCr2CoSi3C2,3.142857142857143,1.7261494247992246
DiffCSP-gen,formula_TbLuTl2_relaxed.cif,0.00018920377,-6.120360141109543e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbLuTl2_relaxed.cif,-0.31582496,TbLuTl2,8.0,0.0
DiffCSP-gen,formula_TaNi2_relaxed.cif,-0.0013463534,-0.0533941179993477,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaNi2_relaxed.cif,-0.29810077,TaNi2,10.833333333333334,1.2133516482134197
DiffCSP-gen,formula_Ti3(PbO2)4_relaxed.cif,0.9995682,-0.5280454726084745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3(PbO2)4_relaxed.cif,-2.386266,Ti3(PbO2)4,2.2666666666666666,1.2892719737209144
DiffCSP-gen,formula_TiAl3(NiSn)3_relaxed.cif,0.0004490316,-0.016104103734221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAl3(NiSn)3_relaxed.cif,-0.39036334,TiAl3(NiSn)3,4.75,2.2332711434127295
DiffCSP-gen,formula_TbEr2Ag_relaxed.cif,0.000513494,-2.9225366430521694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbEr2Ag_relaxed.cif,-0.19764064,TbEr2Ag,7.0,3.3166247903554
DiffCSP-gen,formula_Ta4NbAl2(Cu3Si)2_relaxed.cif,-0.00018122047,-2.538342629032008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta4NbAl2(Cu3Si)2_relaxed.cif,-0.21226415,Ta4NbAl2(Cu3Si)2,9.066666666666666,1.7688665548562135
DiffCSP-gen,formula_Tl2AgAsF6_relaxed.cif,1.0011102,-1.0450524298074924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2AgAsF6_relaxed.cif,-2.083122,Tl2AgAsF6,2.2,1.4000000000000001
DiffCSP-gen,formula_TiV5Zn2Cr6FeB5_relaxed.cif,-0.0012115389,-0.767807071135311,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiV5Zn2Cr6FeB5_relaxed.cif,-0.4165647,TiV5Zn2Cr6FeB5,4.6,2.1071307505705477
DiffCSP-gen,formula_Tb2PrTm_relaxed.cif,-0.00089905784,-0.5974581293729043,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2PrTm_relaxed.cif,0.01832582,Tb2PrTm,12.0,0.0
DiffCSP-gen,formula_TmIrPdPb_relaxed.cif,-0.0002977252,-0.8369879184322977,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmIrPdPb_relaxed.cif,-0.5850544,TmIrPdPb,8.0,0.0
DiffCSP-gen,formula_TiVGa2_relaxed.cif,-0.0013649762,-1.0129403340489458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiVGa2_relaxed.cif,-0.3731835,TiVGa2,12.0,0.0
DiffCSP-gen,formula_U2Cu3B2P3_relaxed.cif,-7.550791e-05,-0.0798533277402399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2Cu3B2P3_relaxed.cif,-0.45426103,U2Cu3B2P3,4.2,2.5612496949731396
DiffCSP-gen,formula_Tm3Ga6Co11_relaxed.cif,-0.0007529259,-1.111082534401709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm3Ga6Co11_relaxed.cif,-0.3457845,Tm3Ga6Co11,7.4,2.8530685235374214
DiffCSP-gen,formula_TeW4Se2S5_relaxed.cif,-0.0024766661,-9.080165609030034,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeW4Se2S5_relaxed.cif,-0.44103682,TeW4Se2S5,4.583333333333333,1.6051133570215186
DiffCSP-gen,formula_TmCd3_relaxed.cif,-0.0013091341,-0.8379392937620375,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmCd3_relaxed.cif,-0.2756755,TmCd3,8.0,0.0
DiffCSP-gen,formula_U4BiPt10_relaxed.cif,-0.0014160313,-0.0203846973412773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U4BiPt10_relaxed.cif,-0.85647726,U4BiPt10,8.866666666666667,1.359738536958076
DiffCSP-gen,formula_TiCrF6_relaxed.cif,1.0034455,-1.803680943227273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCrF6_relaxed.cif,-3.3789203,TiCrF6,2.5,1.5811388300841898
DiffCSP-gen,formula_U2AlCrGe2_relaxed.cif,4.388392e-05,-0.0522436130009783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2AlCrGe2_relaxed.cif,-0.22800565,U2AlCrGe2,4.666666666666667,2.494438257849294
DiffCSP-gen,formula_Tm3BiS6_relaxed.cif,1.0001081,-0.0605131723289177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm3BiS6_relaxed.cif,-1.9311701,Tm3BiS6,4.8,0.9797958971132713
DiffCSP-gen,formula_U2Co2GeAs3_relaxed.cif,-0.00032110512,-0.0328426336968525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2Co2GeAs3_relaxed.cif,-0.5634496,U2Co2GeAs3,7.0,3.3166247903554
DiffCSP-gen,formula_TmLuCuRe_relaxed.cif,-0.0009400137,-8.79505641088131e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmLuCuRe_relaxed.cif,-0.09222254,TmLuCuRe,8.0,0.0
DiffCSP-gen,formula_U3Sn5_relaxed.cif,0.0002798438,-8.795253230887619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U3Sn5_relaxed.cif,-0.13357924,U3Sn5,7.25,3.072051431861127
DiffCSP-gen,formula_UCl3_relaxed.cif,-0.0014811158,-1.1588714943918664e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCl3_relaxed.cif,-2.1982713,UCl3,4.5,2.598076211353316
DiffCSP-gen,formula_Tm3Th_relaxed.cif,-0.00051566586,-0.013070095773583,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm3Th_relaxed.cif,0.0037890822,Tm3Th,12.0,0.0
DiffCSP-gen,formula_U(ZnGa2)4_relaxed.cif,-0.00061195344,-0.0219674225776352,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(ZnGa2)4_relaxed.cif,-0.104598366,U(ZnGa2)4,8.307692307692308,2.2999871365732387
DiffCSP-gen,formula_TeSe6_relaxed.cif,0.9999813,-0.0724204303064924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeSe6_relaxed.cif,-0.42320716,TeSe6,1.7857142857142858,0.7726181304565692
DiffCSP-gen,formula_Ti2Ni4SbAu_relaxed.cif,-0.0010340177,-1.11922089822099,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Ni4SbAu_relaxed.cif,-0.44149396,Ti2Ni4SbAu,7.5,1.4142135623730951
DiffCSP-gen,formula_TmSb_relaxed.cif,-0.0014856234,-3.4088952706360144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmSb_relaxed.cif,-1.093671,TmSb,6.0,0.0
DiffCSP-gen,formula_UCu2_relaxed.cif,-0.0018092543,-1.1036965925766553,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCu2_relaxed.cif,0.08543381,UCu2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_TmAlCl8_relaxed.cif,1.0000658,-0.8297807589777074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmAlCl8_relaxed.cif,-2.0113547,TmAlCl8,1.6,1.4966629547095767
DiffCSP-gen,formula_TlI_relaxed.cif,1.0001738,-0.7692591499996215,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlI_relaxed.cif,-0.5880929,TlI,8.0,0.0
DiffCSP-gen,formula_Ta4Al7Cu_relaxed.cif,0.00014949962,-1.1365683695658924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta4Al7Cu_relaxed.cif,-0.27751994,Ta4Al7Cu,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_TmInPt_relaxed.cif,-0.00025644153,2.478263737196393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmInPt_relaxed.cif,-0.98893476,TmInPt,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_U(SiRh)2_relaxed.cif,0.00044662505,-6.331174223101043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(SiRh)2_relaxed.cif,-0.7743988,U(SiRh)2,6.8,4.621688003316537
DiffCSP-gen,formula_Ti3NiS6_relaxed.cif,0.0008852817,-0.0872893389431313,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3NiS6_relaxed.cif,-1.512403,Ti3NiS6,4.6,1.019803902718557
DiffCSP-gen,formula_ThBi_relaxed.cif,-0.00055937096,-3.1240496888097164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThBi_relaxed.cif,-0.49181524,ThBi,6.0,0.0
DiffCSP-gen,formula_Tm3Ag_relaxed.cif,8.888543e-05,-6.436395239554055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm3Ag_relaxed.cif,-0.19556949,Tm3Ag,6.0,1.4142135623730951
DiffCSP-gen,formula_TiGa2FeO8_relaxed.cif,0.99779844,-0.9691627789174,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGa2FeO8_relaxed.cif,-2.1865284,TiGa2FeO8,4.0,1.4142135623730951
DiffCSP-gen,formula_TiCu4SnO7F_relaxed.cif,0.0031088814,-0.1263551375329201,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCu4SnO7F_relaxed.cif,-1.7160375,TiCu4SnO7F,3.142857142857143,1.124858267715973
DiffCSP-gen,formula_TbIn7Cu_relaxed.cif,-0.0008215308,-0.4909823021142833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbIn7Cu_relaxed.cif,-0.17874698,TbIn7Cu,4.888888888888889,3.0711722135745005
DiffCSP-gen,formula_TbMnPd_relaxed.cif,-0.0012162626,-6.903880366758101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbMnPd_relaxed.cif,-0.48143753,TbMnPd,6.0,1.632993161855452
DiffCSP-gen,formula_TaCuAu_relaxed.cif,-0.00017311797,-5.1981077451090674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaCuAu_relaxed.cif,-0.12650509,TaCuAu,12.0,0.0
DiffCSP-gen,formula_TmCd_relaxed.cif,-0.0013295338,-6.996388420885219e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmCd_relaxed.cif,-0.28961757,TmCd,8.0,0.0
DiffCSP-gen,formula_U3Al17_relaxed.cif,0.00075889006,-8.78619165930014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U3Al17_relaxed.cif,-0.14706062,U3Al17,6.7,2.5709920264364885
DiffCSP-gen,formula_Te3As2Se2O13_relaxed.cif,1.000123,-0.7999078061513792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te3As2Se2O13_relaxed.cif,-1.4207051,Te3As2Se2O13,2.15,1.1947803145348521
DiffCSP-gen,formula_Tl3GaF6_relaxed.cif,1.0006591,-0.2938668790877907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3GaF6_relaxed.cif,-2.4720273,Tl3GaF6,3.0,2.449489742783178
DiffCSP-gen,formula_Th2Mn3GeN6_relaxed.cif,0.0003089644,-0.0884931132012155,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th2Mn3GeN6_relaxed.cif,-0.96933174,Th2Mn3GeN6,3.3333333333333335,1.247219128924647
DiffCSP-gen,formula_Te2Pb7Br_relaxed.cif,-0.00030264258,-0.3256645010559774,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2Pb7Br_relaxed.cif,-0.41854292,Te2Pb7Br,5.4,1.2
DiffCSP-gen,formula_TePd_relaxed.cif,-8.1047416e-05,-8.960834816979938e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TePd_relaxed.cif,-0.5167677,TePd,7.0,1.0
DiffCSP-gen,formula_Tm2RhAu_relaxed.cif,-0.0008147098,-6.529680560044138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2RhAu_relaxed.cif,-0.9285015,Tm2RhAu,8.0,0.0
DiffCSP-gen,formula_Tl7Cu2PbSe7S_relaxed.cif,1.0023928,-0.0190317637573515,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl7Cu2PbSe7S_relaxed.cif,-0.30435395,Tl7Cu2PbSe7S,2.5555555555555554,1.640535895581489
DiffCSP-gen,formula_Th2Si2NiOs_relaxed.cif,0.0002547577,-0.6459818366987758,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th2Si2NiOs_relaxed.cif,-0.79258084,Th2Si2NiOs,6.0,4.242640687119285
DiffCSP-gen,formula_ThSi3Ni5_relaxed.cif,0.00022841617,-1.0536334603005613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThSi3Ni5_relaxed.cif,-0.6487372,ThSi3Ni5,5.555555555555555,1.2570787221094177
DiffCSP-gen,formula_Ti(CoSe3)2_relaxed.cif,0.00031156093,-0.0940411346154135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti(CoSe3)2_relaxed.cif,-0.75994515,Ti(CoSe3)2,3.5555555555555554,1.640535895581489
DiffCSP-gen,formula_UH2Se2ClO8_relaxed.cif,0.9986465,-0.4971877980459906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UH2Se2ClO8_relaxed.cif,-1.8363651,UH2Se2ClO8,1.5,0.823754471047914
DiffCSP-gen,formula_TiZn3_relaxed.cif,-0.0006226897,-1.2597389876864054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZn3_relaxed.cif,-0.20246756,TiZn3,12.0,0.0
DiffCSP-gen,formula_TiRu_relaxed.cif,-0.0009819493,-8.537107567618367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiRu_relaxed.cif,-0.72247946,TiRu,8.0,0.0
DiffCSP-gen,formula_TbCe_relaxed.cif,-0.00076290965,-4.8149151428674416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCe_relaxed.cif,0.15301931,TbCe,12.0,0.0
DiffCSP-gen,formula_Tm2(MgAs)3_relaxed.cif,-0.003166251,-0.2253607913504845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2(MgAs)3_relaxed.cif,-0.89960253,Tm2(MgAs)3,7.0,1.7320508075688772
DiffCSP-gen,formula_Ti2MnCo_relaxed.cif,-0.0013854653,-1.0074270700634637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2MnCo_relaxed.cif,-0.38636506,Ti2MnCo,8.0,0.0
DiffCSP-gen,formula_Tl2VBiTe6IrI_relaxed.cif,0.9994701,-0.3759914683247259,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2VBiTe6IrI_relaxed.cif,-0.573922,Tl2VBiTe6IrI,2.8333333333333335,1.8633899812498245
DiffCSP-gen,formula_Ta2Mn6Al4N_relaxed.cif,-0.0018108003,-0.0526319840444405,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta2Mn6Al4N_relaxed.cif,-0.38828337,Ta2Mn6Al4N,5.846153846153846,3.230769230769231
DiffCSP-gen,formula_TaH6Cl3O4_relaxed.cif,0.99885976,-0.7929596753866684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaH6Cl3O4_relaxed.cif,-1.72332,TaH6Cl3O4,1.2857142857142858,0.5890150893739515
DiffCSP-gen,formula_U3As3N2_relaxed.cif,-0.00029135123,-0.7164122430717444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U3As3N2_relaxed.cif,-1.168204,U3As3N2,4.0,1.3228756555322954
DiffCSP-gen,formula_Tb2SnPd2_relaxed.cif,0.0005631149,-2.265575795649055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2SnPd2_relaxed.cif,-0.92897,Tb2SnPd2,6.8,1.9390719429665317
DiffCSP-gen,formula_TmZn2_relaxed.cif,-0.0011191517,-8.232997671504809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmZn2_relaxed.cif,-0.37942034,TmZn2,6.0,4.242640687119285
DiffCSP-gen,formula_Ta5Se9_relaxed.cif,0.0018360205,-0.323174465644115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta5Se9_relaxed.cif,-0.79240644,Ta5Se9,4.142857142857143,1.505093393264677
DiffCSP-gen,formula_TlInAgAu_relaxed.cif,-0.0006359592,-0.047140982637226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlInAgAu_relaxed.cif,-0.055061772,TlInAgAu,6.0,1.5811388300841898
DiffCSP-gen,formula_TbFeSi_relaxed.cif,-0.0008175522,-7.778131442261335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbFeSi_relaxed.cif,-0.62147564,TbFeSi,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_TbAsO4_relaxed.cif,0.9993671,-2.3410558430927906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbAsO4_relaxed.cif,-2.8147154,TbAsO4,2.6666666666666665,2.6246692913372702
DiffCSP-gen,formula_Ta2RuPt_relaxed.cif,-0.0004684776,-7.381123571131282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta2RuPt_relaxed.cif,-0.57899886,Ta2RuPt,12.0,0.0
DiffCSP-gen,formula_TlAuO2_relaxed.cif,-0.00090031326,-7.336281544241114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlAuO2_relaxed.cif,-0.6918659,TlAuO2,3.0,1.0
DiffCSP-gen,formula_Ti2Si7Ni9_relaxed.cif,7.7314675e-05,-0.8220511601407564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Si7Ni9_relaxed.cif,-0.51681787,Ti2Si7Ni9,5.722222222222222,2.328699101681632
DiffCSP-gen,formula_UCuSiNiGe_relaxed.cif,-0.00022944435,-0.0582783558192596,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCuSiNiGe_relaxed.cif,-0.3438909,UCuSiNiGe,6.8,4.621688003316537
DiffCSP-gen,formula_TiNbC2_relaxed.cif,-0.00093524903,-3.906038666402104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNbC2_relaxed.cif,-0.6557746,TiNbC2,6.0,0.0
DiffCSP-gen,formula_TiNiSnIr_relaxed.cif,9.063631e-05,-1.1325634824704494,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNiSnIr_relaxed.cif,-0.53032976,TiNiSnIr,12.0,0.0
DiffCSP-gen,formula_TmHfRh2_relaxed.cif,-0.0011854172,-5.996456841158689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmHfRh2_relaxed.cif,-0.92786145,TmHfRh2,8.0,0.0
DiffCSP-gen,formula_TbSc2Si_relaxed.cif,-0.0011019409,-8.898954620447224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbSc2Si_relaxed.cif,-0.36711103,TbSc2Si,12.0,0.0
DiffCSP-gen,formula_TiTlF6_relaxed.cif,1.0013615,-9.37376492100973,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiTlF6_relaxed.cif,-3.1948786,TiTlF6,2.25,2.165063509461097
DiffCSP-gen,formula_Ti2InCuSb3O_relaxed.cif,-0.00033954158,-1.628022672421731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2InCuSb3O_relaxed.cif,-0.7948352,Ti2InCuSb3O,6.0,2.598076211353316
DiffCSP-gen,formula_Ti3Al3BPd2_relaxed.cif,-0.00019188225,-1.5013612037776525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3Al3BPd2_relaxed.cif,-0.606135,Ti3Al3BPd2,6.333333333333333,3.197221015541813
DiffCSP-gen,formula_Tl5C2NO5_relaxed.cif,1.0018404,-0.4425747196247282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl5C2NO5_relaxed.cif,-1.1415988,Tl5C2NO5,1.8461538461538463,0.9483713850721502
DiffCSP-gen,formula_TbHoAl4Co_relaxed.cif,-0.00042328238,-0.0246934223060445,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbHoAl4Co_relaxed.cif,-0.50871134,TbHoAl4Co,4.285714285714286,2.2177392423228603
DiffCSP-gen,formula_TmIn2SeS2_relaxed.cif,0.9998443,-2.092840450304701,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmIn2SeS2_relaxed.cif,-1.4392567,TmIn2SeS2,3.8333333333333335,1.0671873729054748
DiffCSP-gen,formula_TmZnPd2_relaxed.cif,-0.00047668815,-0.7293815212201377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmZnPd2_relaxed.cif,-0.80187094,TmZnPd2,8.0,0.0
DiffCSP-gen,formula_Te8Mo2W_relaxed.cif,0.36187306,-0.6344285187876691,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te8Mo2W_relaxed.cif,-0.40414774,Te8Mo2W,3.4545454545454546,1.7248787237282068
DiffCSP-gen,formula_TiAl3B4_relaxed.cif,-0.00016498938,-0.1863370284562923,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAl3B4_relaxed.cif,-0.4159423,TiAl3B4,4.5,2.5
DiffCSP-gen,formula_TeSe_relaxed.cif,1.0000618,-0.0445353640544538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeSe_relaxed.cif,-0.42299256,TeSe,2.0,0.6123724356957945
DiffCSP-gen,formula_Te2As_relaxed.cif,0.002630975,-1.2667032223339163,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2As_relaxed.cif,-0.1045922,Te2As,4.0,1.4142135623730951
DiffCSP-gen,formula_Ta3InSe6_relaxed.cif,1.0014763,-0.030399814379687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta3InSe6_relaxed.cif,-0.7080227,Ta3InSe6,3.3,1.2688577540449522
DiffCSP-gen,formula_Ta3F13_relaxed.cif,1.0024312,-0.6079525721892599,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta3F13_relaxed.cif,-3.4383478,Ta3F13,1.875,1.4523687548277813
DiffCSP-gen,formula_Tl5Cu2SiSe6_relaxed.cif,1.0016173,-0.0654658576379628,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl5Cu2SiSe6_relaxed.cif,-0.33289856,Tl5Cu2SiSe6,2.7142857142857144,1.097306535409801
DiffCSP-gen,formula_U(HgO2)2_relaxed.cif,0.0012437403,-1.3813127257174431,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(HgO2)2_relaxed.cif,-2.1064415,U(HgO2)2,2.0,0.9258200997725514
DiffCSP-gen,formula_ThZn5_relaxed.cif,-0.0010147244,-1.0529379512076833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThZn5_relaxed.cif,-0.24600518,ThZn5,9.0,4.123105625617661
DiffCSP-gen,formula_TmC4_relaxed.cif,0.0011820458,-4.413845044133131e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmC4_relaxed.cif,-0.07051165,TmC4,4.0,2.0
DiffCSP-gen,formula_TlSb(PbCl3)3_relaxed.cif,1.0006255,-0.3009014080116129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlSb(PbCl3)3_relaxed.cif,-1.3840336,TlSb(PbCl3)3,2.5714285714285716,1.1157499537009508
DiffCSP-gen,formula_TcBr3_relaxed.cif,0.9989774,-9.859401195876792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TcBr3_relaxed.cif,-0.068782516,TcBr3,3.0,1.7320508075688772
DiffCSP-gen,formula_Tl9CoSn3_relaxed.cif,0.00029693544,-0.4095736878964955,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl9CoSn3_relaxed.cif,0.022708192,Tl9CoSn3,7.846153846153846,4.736862867181738
DiffCSP-gen,formula_TaTiCrSi2Ag_relaxed.cif,-0.00022273138,-2.2420430362570065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiCrSi2Ag_relaxed.cif,-0.16330032,TaTiCrSi2Ag,8.0,0.0
DiffCSP-gen,formula_TiMn5O10_relaxed.cif,0.0017546862,-0.1731362374805569,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMn5O10_relaxed.cif,-2.202456,TiMn5O10,3.25,1.0897247358851685
DiffCSP-gen,formula_TiMn2ZnCoAg2Sn_relaxed.cif,-0.0007616356,-0.0691390372557619,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMn2ZnCoAg2Sn_relaxed.cif,0.039135963,TiMn2ZnCoAg2Sn,8.375,2.6896793489187516
DiffCSP-gen,formula_TmNi8Ge5_relaxed.cif,-0.0008324124,-1.915841722764888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmNi8Ge5_relaxed.cif,-0.38617176,TmNi8Ge5,6.357142857142857,1.7971065179155894
DiffCSP-gen,formula_TiAl2Ga2Os_relaxed.cif,-0.00061269104,-0.0455486601448213,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAl2Ga2Os_relaxed.cif,-0.46084753,TiAl2Ga2Os,8.0,1.1547005383792515
DiffCSP-gen,formula_Tl4Te5_relaxed.cif,0.0005523935,-0.3174706718537872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl4Te5_relaxed.cif,-0.5499171,Tl4Te5,5.555555555555555,1.892154040658489
DiffCSP-gen,formula_TmC_relaxed.cif,0.00047199428,-1.3075676518245368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmC_relaxed.cif,-0.27560562,TmC,6.0,0.0
DiffCSP-gen,formula_TaGaPt2_relaxed.cif,-7.135421e-05,-6.30739090938208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaGaPt2_relaxed.cif,-0.6963184,TaGaPt2,8.75,0.82915619758885
DiffCSP-gen,formula_TaPdRuC2_relaxed.cif,-3.7327409e-06,-0.3982927487473021,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaPdRuC2_relaxed.cif,-0.011599794,TaPdRuC2,3.2,0.9797958971132712
DiffCSP-gen,formula_Te3Mo2W2Se3S2_relaxed.cif,0.18322591,-0.1248924079192805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te3Mo2W2Se3S2_relaxed.cif,-0.7033373,Te3Mo2W2Se3S2,4.0,1.4142135623730951
DiffCSP-gen,formula_TiMnZn3SnS6_relaxed.cif,0.05947026,-0.8597364984392133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMnZn3SnS6_relaxed.cif,-1.1841928,TiMnZn3SnS6,4.083333333333333,1.4409680388158819
DiffCSP-gen,formula_TaHgCl8_relaxed.cif,0.9992299,-0.1433219928989476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaHgCl8_relaxed.cif,-1.5779228,TaHgCl8,1.6,1.2
DiffCSP-gen,formula_Te2Mo3W(SeS2)2_relaxed.cif,0.24771877,-0.1172536093420606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2Mo3W(SeS2)2_relaxed.cif,-0.9253677,Te2Mo3W(SeS2)2,4.0,1.4142135623730951
DiffCSP-gen,formula_TlPb5O8_relaxed.cif,1.0001386,-0.5450489332693146,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlPb5O8_relaxed.cif,-1.3868543,TlPb5O8,3.4285714285714284,1.2371791482634837
DiffCSP-gen,formula_Tb(Ni2As)2_relaxed.cif,-0.0006179176,-1.0625391437787553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb(Ni2As)2_relaxed.cif,-0.6403927,Tb(Ni2As)2,7.142857142857143,0.989743318610787
DiffCSP-gen,formula_TlPbCl3_relaxed.cif,1.0009587,-0.8846240375873724,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlPbCl3_relaxed.cif,-1.4573972,TlPbCl3,3.2,1.6
DiffCSP-gen,formula_TlAs3O7He_relaxed.cif,1.0003206,-0.6739227921209942,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlAs3O7He_relaxed.cif,-1.4945853,TlAs3O7He,2.1666666666666665,0.8975274678557508
DiffCSP-gen,formula_TeMoWSe2S_relaxed.cif,-0.002992507,-0.2122202742943924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeMoWSe2S_relaxed.cif,-0.7846619,TeMoWSe2S,4.0,1.4142135623730951
DiffCSP-gen,formula_Ta2ReTc_relaxed.cif,0.0009236261,-1.2566736991986764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta2ReTc_relaxed.cif,-0.44992903,Ta2ReTc,8.0,0.0
DiffCSP-gen,formula_TiMnReOs_relaxed.cif,-0.0011585839,6.740431911825536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMnReOs_relaxed.cif,-0.25010806,TiMnReOs,8.0,0.0
DiffCSP-gen,formula_TmAl2_relaxed.cif,0.00029937178,-7.26491302544983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmAl2_relaxed.cif,-0.5112877,TmAl2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_ThMg2Hg_relaxed.cif,-0.00047299266,-0.1464817627211223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThMg2Hg_relaxed.cif,-0.18077455,ThMg2Hg,7.5,1.5
DiffCSP-gen,formula_TaTiFeCu_relaxed.cif,-0.00029813498,-6.51335389144871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiFeCu_relaxed.cif,-0.17196025,TaTiFeCu,8.0,0.0
DiffCSP-gen,formula_Tb2Sn3SbPt2_relaxed.cif,0.00086741894,-1.4480393522449615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Sn3SbPt2_relaxed.cif,-0.8893763,Tb2Sn3SbPt2,4.875,3.4072532926097527
DiffCSP-gen,formula_Ti2CdPb2O7_relaxed.cif,1.0006914,-1.1935360988459824,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2CdPb2O7_relaxed.cif,-2.4638038,Ti2CdPb2O7,2.25,1.299038105676658
DiffCSP-gen,formula_TlCd2Rh_relaxed.cif,-0.0042648986,-1.0899977192146475,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCd2Rh_relaxed.cif,-0.04452367,TlCd2Rh,4.75,1.479019945774904
DiffCSP-gen,formula_TaAl5Fe2B5_relaxed.cif,0.00014495477,-0.0740059790253211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAl5Fe2B5_relaxed.cif,-0.4565875,TaAl5Fe2B5,3.5384615384615383,1.8652854850741756
DiffCSP-gen,formula_Tb2Co8Sb3_relaxed.cif,-0.00017637014,-3.17625032833032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Co8Sb3_relaxed.cif,-0.2842806,Tb2Co8Sb3,5.769230769230769,3.0672926211349054
DiffCSP-gen,formula_TbEr3_relaxed.cif,-0.0008610673,-0.6671861983539249,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbEr3_relaxed.cif,0.019932553,TbEr3,12.0,0.0
DiffCSP-gen,formula_ThAl5_relaxed.cif,0.001238443,-1.2417587488893657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThAl5_relaxed.cif,-0.32647255,ThAl5,9.0,4.123105625617661
DiffCSP-gen,formula_TeMo2W2Se4S3_relaxed.cif,0.06529174,-7.9861064399660755,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeMo2W2Se4S3_relaxed.cif,-0.6901287,TeMo2W2Se4S3,4.0,1.4142135623730951
DiffCSP-gen,formula_TeMoW2SeS7_relaxed.cif,0.05871149,-5.1897009884501495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeMoW2SeS7_relaxed.cif,-0.76900005,TeMoW2SeS7,3.8333333333333335,1.5723301886761005
DiffCSP-gen,formula_Tm2ZnIr_relaxed.cif,-0.00013578683,-4.858388311807504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2ZnIr_relaxed.cif,-0.6971282,Tm2ZnIr,8.0,0.0
DiffCSP-gen,formula_Tm2FeSi7Pt3_relaxed.cif,0.000435777,-0.0649644616929731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2FeSi7Pt3_relaxed.cif,-0.7791014,Tm2FeSi7Pt3,5.6923076923076925,3.2197614671471313
DiffCSP-gen,formula_Tl2VF5_relaxed.cif,1.0007944,-0.4319333331267033,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2VF5_relaxed.cif,-2.6488543,Tl2VF5,2.75,2.0463381929681126
DiffCSP-gen,formula_Th2ZnAgSn2_relaxed.cif,0.0011095032,-4.114240110483696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th2ZnAgSn2_relaxed.cif,-0.45675713,Th2ZnAgSn2,4.166666666666667,1.6749792701868151
DiffCSP-gen,formula_UAl5Ga_relaxed.cif,-1.7568469e-05,-0.5408310538989483,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UAl5Ga_relaxed.cif,-0.14244547,UAl5Ga,9.428571428571429,1.761261143705422
DiffCSP-gen,formula_TlCoAsBr6_relaxed.cif,0.9985721,-0.0517699468060045,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCoAsBr6_relaxed.cif,-0.80456924,TlCoAsBr6,3.3333333333333335,1.8856180831641267
DiffCSP-gen,formula_Te3W4S5_relaxed.cif,-0.00055804104,-7.882621221895744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te3W4S5_relaxed.cif,-0.6052666,Te3W4S5,4.25,1.479019945774904
DiffCSP-gen,formula_TiVBi5O11_relaxed.cif,0.9996749,-0.5459093427420528,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiVBi5O11_relaxed.cif,-2.0577981,TiVBi5O11,2.2777777777777777,1.1928283640879938
DiffCSP-gen,formula_Tl(InSe2)3_relaxed.cif,0.9992138,-0.4157078542274487,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl(InSe2)3_relaxed.cif,-0.55608,Tl(InSe2)3,3.7,1.6155494421403513
DiffCSP-gen,formula_TaCrRu2_relaxed.cif,0.0001966767,-6.187417430802758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaCrRu2_relaxed.cif,-0.21473339,TaCrRu2,8.0,0.0
DiffCSP-gen,formula_ThMg2Zn_relaxed.cif,-0.00066398457,-2.8160554518161502,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThMg2Zn_relaxed.cif,-0.11470415,ThMg2Zn,12.0,0.0
DiffCSP-gen,formula_Te4Mo3Se2_relaxed.cif,0.99233115,-0.0343764556637172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te4Mo3Se2_relaxed.cif,-0.56129646,Te4Mo3Se2,4.0,1.4142135623730951
DiffCSP-gen,formula_Te4MoW3SeS3_relaxed.cif,0.020400919,-0.1953764182748351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te4MoW3SeS3_relaxed.cif,-0.63568133,Te4MoW3SeS3,3.75,1.299038105676658
DiffCSP-gen,formula_Tb2GdYAs4_relaxed.cif,-0.0017324388,-1.1453447643233921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2GdYAs4_relaxed.cif,-1.5419904,Tb2GdYAs4,6.0,0.0
DiffCSP-gen,formula_Tl3Pb_relaxed.cif,3.3590943e-05,-4.492306274032153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3Pb_relaxed.cif,0.0136251,Tl3Pb,12.0,0.0
DiffCSP-gen,formula_TiGeTe_relaxed.cif,-0.0002638176,-1.0256371198439305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGeTe_relaxed.cif,-0.65282065,TiGeTe,6.333333333333333,1.247219128924647
DiffCSP-gen,formula_Tb3Co2Si3_relaxed.cif,0.00010438636,-0.113957148773134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3Co2Si3_relaxed.cif,-0.7639632,Tb3Co2Si3,5.125,3.550968177835448
DiffCSP-gen,formula_Th2Cu7_relaxed.cif,0.0026347637,-1.1870217406302714,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th2Cu7_relaxed.cif,-0.1599002,Th2Cu7,6.444444444444445,2.7532248207475263
DiffCSP-gen,formula_Tm5Mg_relaxed.cif,-0.00043370947,-0.6632825121582893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm5Mg_relaxed.cif,0.03009595,Tm5Mg,8.0,0.0
DiffCSP-gen,formula_U2Ga13CoBi_relaxed.cif,-0.0007809177,-7.10602924066886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2Ga13CoBi_relaxed.cif,-0.22357294,U2Ga13CoBi,5.0588235294117645,3.114871128205583
DiffCSP-gen,formula_TbSmRu2_relaxed.cif,-0.0007362403,-4.203975780777745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbSmRu2_relaxed.cif,-0.2681733,TbSmRu2,8.0,0.0
DiffCSP-gen,formula_Ti3Al7Si8RuPt_relaxed.cif,0.00053593516,-1.405971922532668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3Al7Si8RuPt_relaxed.cif,-0.47772172,Ti3Al7Si8RuPt,6.8,1.6
DiffCSP-gen,formula_Tm(SiOs)2_relaxed.cif,-0.00020397082,-1.4312963959097793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm(SiOs)2_relaxed.cif,-0.71443534,Tm(SiOs)2,6.8,4.621688003316537
DiffCSP-gen,formula_TaVIn2SnS9_relaxed.cif,0.9992608,-0.0760382152041819,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaVIn2SnS9_relaxed.cif,-1.0694773,TaVIn2SnS9,2.857142857142857,1.1866605518454392
DiffCSP-gen,formula_TaInCo4_relaxed.cif,-0.0013519265,-1.3123765380786637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaInCo4_relaxed.cif,-0.09324718,TaInCo4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_TmAu_relaxed.cif,-0.00036350638,-3.345819571330733e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmAu_relaxed.cif,-0.8714365,TmAu,8.0,0.0
DiffCSP-gen,formula_UAgGe6Se11N_relaxed.cif,0.9428817,-0.0541464025330431,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UAgGe6Se11N_relaxed.cif,-0.5897452,UAgGe6Se11N,2.2,1.077032961426901
DiffCSP-gen,formula_Tm5(NiGe)4_relaxed.cif,-0.0007359609,-0.0269021826298715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm5(NiGe)4_relaxed.cif,-0.7784604,Tm5(NiGe)4,4.846153846153846,3.0088626485550685
DiffCSP-gen,formula_Te2O3F_relaxed.cif,1.0000074,-1.2806509338391072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2O3F_relaxed.cif,-1.6696771,Te2O3F,2.0,0.9128709291752769
DiffCSP-gen,formula_TlI2_relaxed.cif,0.99910593,-0.4696687606897637,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlI2_relaxed.cif,-0.44367382,TlI2,4.0,1.4142135623730951
DiffCSP-gen,formula_Tl(VS)3_relaxed.cif,-0.0013787374,-0.2087743055123524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl(VS)3_relaxed.cif,-0.8430481,Tl(VS)3,4.0,0.7559289460184544
DiffCSP-gen,formula_Tb(ReC)2_relaxed.cif,-0.00032182038,-3.617909514142837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb(ReC)2_relaxed.cif,-0.27430955,Tb(ReC)2,3.4,1.0198039027185568
DiffCSP-gen,formula_TiV6O12_relaxed.cif,0.99788237,-0.0832251487075525,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiV6O12_relaxed.cif,-2.645922,TiV6O12,3.3684210526315788,1.3845206776806218
DiffCSP-gen,formula_TmReSi_relaxed.cif,-0.00034401938,-1.0836269632289634e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmReSi_relaxed.cif,-0.621755,TmReSi,5.333333333333333,0.9428090415820634
DiffCSP-gen,formula_TiMnSb_relaxed.cif,-0.001023043,-1.3690118760207717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMnSb_relaxed.cif,-0.16560285,TiMnSb,8.0,2.943920288775949
DiffCSP-gen,formula_Tl7I8Br_relaxed.cif,0.9992013,-0.149067958468062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl7I8Br_relaxed.cif,-0.6395232,Tl7I8Br,3.25,1.7853571071357126
DiffCSP-gen,formula_Tl(CoAs)2_relaxed.cif,-0.00029453263,-0.3680069544651872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl(CoAs)2_relaxed.cif,-0.22761771,Tl(CoAs)2,5.6,3.2000000000000006
DiffCSP-gen,formula_TbSiAg_relaxed.cif,0.00014490634,-7.22447405034578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbSiAg_relaxed.cif,-0.5603006,TbSiAg,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Te5(MoSe)2_relaxed.cif,-0.19163397,-1.7064949307180426,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te5(MoSe)2_relaxed.cif,-0.35324585,Te5(MoSe)2,3.4444444444444446,1.4229164972072998
DiffCSP-gen,formula_TmGeOs2_relaxed.cif,-0.0007246062,-8.026977569489538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmGeOs2_relaxed.cif,0.19918463,TmGeOs2,8.0,0.0
DiffCSP-gen,formula_TmSb4S7_relaxed.cif,0.9992845,-0.3844841867174908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmSb4S7_relaxed.cif,-0.88743865,TmSb4S7,3.0833333333333335,0.9537935951882998
DiffCSP-gen,formula_Tb2Er(GaO4)2_relaxed.cif,0.9998497,-0.3048218655420315,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Er(GaO4)2_relaxed.cif,-3.1828227,Tb2Er(GaO4)2,2.5384615384615383,2.023530221225524
DiffCSP-gen,formula_TbErO3_relaxed.cif,1.0005925,-0.0556974500721971,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbErO3_relaxed.cif,-4.0301256,TbErO3,4.8,0.9797958971132713
DiffCSP-gen,formula_TmGaGe2Pt_relaxed.cif,-3.5423785e-05,-0.12382318237169,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmGaGe2Pt_relaxed.cif,-0.67688024,TmGaGe2Pt,5.2,1.4696938456699067
DiffCSP-gen,formula_UFe5Co5Si2_relaxed.cif,-0.0007272288,-0.0219992867380343,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UFe5Co5Si2_relaxed.cif,-0.28994116,UFe5Co5Si2,7.384615384615385,2.338259100549333
DiffCSP-gen,formula_Tb4Sb3_relaxed.cif,-0.0011324957,-8.65593149591619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb4Sb3_relaxed.cif,-1.106295,Tb4Sb3,6.857142857142857,0.9897433186107871
DiffCSP-gen,formula_TlSi2O5_relaxed.cif,1.0005891,-0.2045929763747257,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlSi2O5_relaxed.cif,-2.5038826,TlSi2O5,2.5,1.3228756555322954
DiffCSP-gen,formula_TaNbTl2Cu3S7_relaxed.cif,1.0010511,-0.2261263348198856,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaNbTl2Cu3S7_relaxed.cif,-0.87054574,TaNbTl2Cu3S7,2.642857142857143,1.1088696211614302
DiffCSP-gen,formula_TlAg5_relaxed.cif,-0.0006682724,-0.794770988531515,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlAg5_relaxed.cif,0.036012948,TlAg5,7.666666666666667,0.7453559924999298
DiffCSP-gen,formula_TbSi4_relaxed.cif,-4.9047172e-05,-1.321275095678562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbSi4_relaxed.cif,-0.20588253,TbSi4,7.2,4.4
DiffCSP-gen,formula_TmUS4_relaxed.cif,-0.0008959025,-2.6711271028250003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmUS4_relaxed.cif,-1.8760401,TmUS4,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_TiInNiOs_relaxed.cif,-0.0013317354,-1.0289449373693265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiInNiOs_relaxed.cif,-0.2649058,TiInNiOs,8.0,0.0
DiffCSP-gen,formula_TiCo9Si5Mo_relaxed.cif,0.00058623403,-0.065335634284547,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCo9Si5Mo_relaxed.cif,-0.48584864,TiCo9Si5Mo,5.0625,1.7488835724541527
DiffCSP-gen,formula_Te3Mo2W2Se5_relaxed.cif,0.0043907054,-5.031358731908448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te3Mo2W2Se5_relaxed.cif,-0.23430617,Te3Mo2W2Se5,4.0,1.4142135623730951
DiffCSP-gen,formula_TiS2_relaxed.cif,0.9155363,-0.5537302904642458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiS2_relaxed.cif,-1.6024891,TiS2,3.3333333333333335,0.9428090415820634
DiffCSP-gen,formula_TaAl6Ni5_relaxed.cif,0.00038151443,-1.298637756216042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAl6Ni5_relaxed.cif,-0.5893395,TaAl6Ni5,7.333333333333333,2.748737083745107
DiffCSP-gen,formula_TaIr_relaxed.cif,0.00020212308,-1.3421326552192754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaIr_relaxed.cif,-0.34405035,TaIr,12.0,0.0
DiffCSP-gen,formula_TbSmMnAlV2FeO12_relaxed.cif,1.0006664,-0.4007872531776317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbSmMnAlV2FeO12_relaxed.cif,-2.7847261,TbSmMnAlV2FeO12,2.3684210526315788,1.3459696686888867
DiffCSP-gen,formula_TaAlCuAgPt_relaxed.cif,-0.0003017597,-0.6647346835277613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAlCuAgPt_relaxed.cif,-0.3556353,TaAlCuAgPt,7.2,2.039607805437114
DiffCSP-gen,formula_Ti12AlVCo2_relaxed.cif,-0.00081602857,-0.0299676220109189,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti12AlVCo2_relaxed.cif,-0.1253302,Ti12AlVCo2,3.5625,1.9990231989649345
DiffCSP-gen,formula_ThTlAg2_relaxed.cif,0.00029700994,-6.173735277541606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThTlAg2_relaxed.cif,-0.15793492,ThTlAg2,8.0,0.0
DiffCSP-gen,formula_ThSn3_relaxed.cif,0.0005099252,-6.03531916659808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThSn3_relaxed.cif,-0.4636868,ThSn3,12.0,0.0
DiffCSP-gen,formula_TaV(FeO4)2_relaxed.cif,0.9988537,-0.4223976414373381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaV(FeO4)2_relaxed.cif,-2.3632455,TaV(FeO4)2,3.6666666666666665,1.7950549357115015
DiffCSP-gen,formula_ThBi3_relaxed.cif,-0.0012470409,-2.5060848923066376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThBi3_relaxed.cif,-0.38271528,ThBi3,12.0,0.0
DiffCSP-gen,formula_Ti3Pd2_relaxed.cif,-0.0005122237,-1.4081926442489894,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3Pd2_relaxed.cif,-0.48305544,Ti3Pd2,5.2,0.7483314773547882
DiffCSP-gen,formula_Tm2Co2Ni7Ge4_relaxed.cif,-8.267909e-05,-0.0324011915845083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2Co2Ni7Ge4_relaxed.cif,-0.48317897,Tm2Co2Ni7Ge4,7.066666666666666,2.542090128658349
DiffCSP-gen,formula_TlGaBr3_relaxed.cif,0.9993788,-0.2462182593256977,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlGaBr3_relaxed.cif,-1.1667814,TlGaBr3,1.8,1.1661903789690602
DiffCSP-gen,formula_Te3Pt2_relaxed.cif,-0.00054685026,-0.1661540338985039,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te3Pt2_relaxed.cif,-0.085040644,Te3Pt2,3.6,1.1135528725660044
DiffCSP-gen,formula_UCdTcRh_relaxed.cif,0.0003108494,-0.0616726493626317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCdTcRh_relaxed.cif,-0.17225179,UCdTcRh,3.0,2.9154759474226504
DiffCSP-gen,formula_U(SiRu)2_relaxed.cif,-0.00044377893,-7.777033812528182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(SiRu)2_relaxed.cif,-0.6465285,U(SiRu)2,6.8,4.621688003316537
DiffCSP-gen,formula_TmTl_relaxed.cif,-0.00041377544,-6.018631374895667e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmTl_relaxed.cif,-0.3019024,TmTl,8.0,0.0
DiffCSP-gen,formula_TbGa4_relaxed.cif,-0.00089513883,-8.608698767391725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbGa4_relaxed.cif,-0.4263601,TbGa4,5.6,3.2000000000000006
DiffCSP-gen,formula_Ti2Nb4(Si2Ni)3_relaxed.cif,-0.00023012608,-1.5824486127630186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Nb4(Si2Ni)3_relaxed.cif,-0.6775383,Ti2Nb4(Si2Ni)3,5.533333333333333,2.0612833111653743
DiffCSP-gen,formula_Tm2V2CoCu_relaxed.cif,-0.0026866198,-6.438494358749777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2V2CoCu_relaxed.cif,-0.14021915,Tm2V2CoCu,9.0,4.242640687119285
DiffCSP-gen,formula_TbCuPdPb_relaxed.cif,-0.0005609393,-6.167523416701183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCuPdPb_relaxed.cif,-0.5132891,TbCuPdPb,8.0,0.0
DiffCSP-gen,formula_TmBiS2_relaxed.cif,0.9985982,-0.7951204772599159,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmBiS2_relaxed.cif,-1.5865576,TmBiS2,3.75,1.3616778865306827
DiffCSP-gen,formula_ThReIr2_relaxed.cif,-0.00013448298,-2.475775132535127,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThReIr2_relaxed.cif,-0.36609572,ThReIr2,10.0,0.0
DiffCSP-gen,formula_Ta2Ni(BiO5)2_relaxed.cif,0.9990467,-0.2023792078093238,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta2Ni(BiO5)2_relaxed.cif,-2.2628088,Ta2Ni(BiO5)2,2.3333333333333335,1.4907119849998596
DiffCSP-gen,formula_TiRh3_relaxed.cif,-0.002743598,-1.12178950408736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiRh3_relaxed.cif,-0.6116278,TiRh3,12.0,0.0
DiffCSP-gen,formula_Th(CuSi)2_relaxed.cif,0.000342533,-8.339657182792766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th(CuSi)2_relaxed.cif,-0.5454266,Th(CuSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_Tl3HgCl8_relaxed.cif,1.000446,-0.5732332899417624,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3HgCl8_relaxed.cif,-1.1432706,Tl3HgCl8,2.3333333333333335,2.1343747458109497
DiffCSP-gen,formula_TiZn2_relaxed.cif,-0.0010077618,-1.185016160747903e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZn2_relaxed.cif,-0.20037144,TiZn2,12.0,0.0
DiffCSP-gen,formula_TbDy3_relaxed.cif,-0.00083019584,-0.4140418413514062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbDy3_relaxed.cif,0.023737475,TbDy3,12.0,0.0
DiffCSP-gen,formula_ThZrPd2_relaxed.cif,0.0012686625,-0.3614559389864218,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThZrPd2_relaxed.cif,-0.049952015,ThZrPd2,8.0,0.0
DiffCSP-gen,formula_TiVInS6_relaxed.cif,-0.002661042,-0.1322136474576448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiVInS6_relaxed.cif,-1.2812791,TiVInS6,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_Tm(PAu)2_relaxed.cif,0.0014769882,-8.604715606190565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm(PAu)2_relaxed.cif,-0.6191758,Tm(PAu)2,3.6,2.244994432064365
DiffCSP-gen,formula_TbNiGe_relaxed.cif,-0.00080018863,-8.358465765618356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbNiGe_relaxed.cif,-0.79860616,TbNiGe,6.0,4.242640687119285
DiffCSP-gen,formula_U2Mn(CoSb)2_relaxed.cif,-0.00043577328,-0.2010539822534247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2Mn(CoSb)2_relaxed.cif,-0.31406653,U2Mn(CoSb)2,2.5714285714285716,1.6781914463529615
DiffCSP-gen,formula_TbHo2Sn4Sb_relaxed.cif,0.0006531812,-0.0381513726337956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbHo2Sn4Sb_relaxed.cif,-0.7107856,TbHo2Sn4Sb,7.25,0.9682458365518543
DiffCSP-gen,formula_UFeSn9RuPt4_relaxed.cif,0.00033040717,-0.1311461091492072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UFeSn9RuPt4_relaxed.cif,-0.4218811,UFeSn9RuPt4,4.9375,1.919269066598011
DiffCSP-gen,formula_U2Cu2SiGe_relaxed.cif,-0.000101391226,-0.0267215384390958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2Cu2SiGe_relaxed.cif,-0.23376754,U2Cu2SiGe,3.3333333333333335,0.9428090415820635
DiffCSP-gen,formula_Tb5Ni2Sn2Pd3_relaxed.cif,-6.919354e-05,-1.1437456264945902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb5Ni2Sn2Pd3_relaxed.cif,-0.807333,Tb5Ni2Sn2Pd3,3.6666666666666665,1.7950549357115015
DiffCSP-gen,formula_TiPd3_relaxed.cif,-0.0002676621,-5.39827236500914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiPd3_relaxed.cif,-0.6133629,TiPd3,12.0,0.0
DiffCSP-gen,formula_TmGeRu_relaxed.cif,-0.0009859055,4.775844129901898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmGeRu_relaxed.cif,-0.704702,TmGeRu,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_U(CoGe2)2_relaxed.cif,-0.00069828704,-0.0498055842708537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(CoGe2)2_relaxed.cif,-0.2944137,U(CoGe2)2,5.285714285714286,2.962348764761103
DiffCSP-gen,formula_TiZn2CuPt(SeS)3_relaxed.cif,0.99964917,-0.0593621952139404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZn2CuPt(SeS)3_relaxed.cif,-0.912781,TiZn2CuPt(SeS)3,2.909090909090909,0.51425947722658
DiffCSP-gen,formula_Tm5IrO10_relaxed.cif,0.9802275,-0.126237613321605,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm5IrO10_relaxed.cif,-3.3685865,Tm5IrO10,3.25,1.6393596310755
DiffCSP-gen,formula_TmGaPd_relaxed.cif,-0.00013772398,-5.5944303731038775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmGaPd_relaxed.cif,-0.89778125,TmGaPd,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_TbCl4_relaxed.cif,1.0009639,-1.4824547973634128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCl4_relaxed.cif,-2.4097898,TbCl4,2.8,1.6
DiffCSP-gen,formula_TiGe3O8_relaxed.cif,1.000133,-1.0143089906921237,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGe3O8_relaxed.cif,-2.3018754,TiGe3O8,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_Tb6O7F5_relaxed.cif,1.0032964,-3.290550732685379,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb6O7F5_relaxed.cif,-4.1102715,Tb6O7F5,5.0,1.3333333333333333
DiffCSP-gen,formula_UAsPd2_relaxed.cif,0.00085377693,-0.0769718936630711,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UAsPd2_relaxed.cif,-0.6619545,UAsPd2,9.0,1.7320508075688772
DiffCSP-gen,formula_TlIn_relaxed.cif,-0.00068823993,-0.4171885818717193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlIn_relaxed.cif,0.017626226,TlIn,8.0,0.0
DiffCSP-gen,formula_TiNi2RuS6_relaxed.cif,-0.0029854514,-0.4833657198861717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNi2RuS6_relaxed.cif,-1.0738829,TiNi2RuS6,4.8,0.9797958971132713
DiffCSP-gen,formula_U8(NiAs)5_relaxed.cif,0.00032881647,-2.2249412337141988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U8(NiAs)5_relaxed.cif,-0.536167,U8(NiAs)5,3.2222222222222223,1.0304020550550783
DiffCSP-gen,formula_ThGe5_relaxed.cif,-0.00072979927,-1.0993364606257348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThGe5_relaxed.cif,-0.27500436,ThGe5,4.666666666666667,5.185449728701348
DiffCSP-gen,formula_TiMn2Ni11Se2_relaxed.cif,-0.0009845681,-9.869616724408117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMn2Ni11Se2_relaxed.cif,-0.2740261,TiMn2Ni11Se2,9.9375,2.7264617638984046
DiffCSP-gen,formula_TbNd2Sb2Pd2Pt_relaxed.cif,-0.0014575198,1.678727501205372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbNd2Sb2Pd2Pt_relaxed.cif,-1.1296535,TbNd2Sb2Pd2Pt,5.0,1.5811388300841898
DiffCSP-gen,formula_TiNi6Ge_relaxed.cif,-0.00031410158,-8.387727063079838e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNi6Ge_relaxed.cif,-0.36461326,TiNi6Ge,11.875,0.33071891388307384
DiffCSP-gen,formula_ThGa3Pd_relaxed.cif,0.00028104335,-0.0155426528276244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThGa3Pd_relaxed.cif,-0.6815523,ThGa3Pd,6.8,4.621688003316537
DiffCSP-gen,formula_TaAgN3_relaxed.cif,0.99940455,-3.792869433213104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAgN3_relaxed.cif,-0.27406347,TaAgN3,4.8,3.919183588453085
DiffCSP-gen,formula_TmB2_relaxed.cif,4.1760504e-06,-1.8709751930503854e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmB2_relaxed.cif,-0.6395293,TmB2,6.0,4.242640687119285
DiffCSP-gen,formula_Te4MoW3S4_relaxed.cif,0.05599284,-6.269144214890693,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te4MoW3S4_relaxed.cif,-0.5316117,Te4MoW3S4,4.416666666666667,1.4976833963009524
DiffCSP-gen,formula_TmAs2_relaxed.cif,-0.0005546622,-1.8576534607781936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmAs2_relaxed.cif,-0.8524287,TmAs2,6.0,2.160246899469287
DiffCSP-gen,formula_Te2MoWSeS_relaxed.cif,0.069152154,-0.1360326916712709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2MoWSeS_relaxed.cif,-0.63662386,Te2MoWSeS,4.0,1.4142135623730951
DiffCSP-gen,formula_Ta3GaCN_relaxed.cif,-0.0008137375,-0.1013701567313262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta3GaCN_relaxed.cif,-0.77943385,Ta3GaCN,6.0,3.0
DiffCSP-gen,formula_Tm2Sb_relaxed.cif,-0.00045765564,-0.6429003281002941,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2Sb_relaxed.cif,-0.80821764,Tm2Sb,8.0,4.242640687119285
DiffCSP-gen,formula_Ti2Ga9Co4Si_relaxed.cif,-0.001063738,-0.4625547136810881,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Ga9Co4Si_relaxed.cif,-0.40426338,Ti2Ga9Co4Si,6.1875,2.5792137852454187
DiffCSP-gen,formula_Tb2Si2AgPd_relaxed.cif,0.000116057694,-9.74100119930298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Si2AgPd_relaxed.cif,-0.80230355,Tb2Si2AgPd,5.5,3.640054944640259
DiffCSP-gen,formula_TiZn(Ni2Ge)2_relaxed.cif,0.00044385344,-0.0683549301946645,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZn(Ni2Ge)2_relaxed.cif,-0.4514824,TiZn(Ni2Ge)2,9.75,1.3919410907075054
DiffCSP-gen,formula_Tm3Si5Au3_relaxed.cif,0.0009715818,-0.062605938743949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm3Si5Au3_relaxed.cif,-0.6389867,Tm3Si5Au3,4.818181818181818,3.1281182789245916
DiffCSP-gen,formula_TiCo2Si_relaxed.cif,0.00016092509,-1.5611318545894688e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCo2Si_relaxed.cif,-0.6749016,TiCo2Si,8.0,0.0
DiffCSP-gen,formula_Te2Mo3WSe6_relaxed.cif,0.006957002,-0.0712194636181774,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te2Mo3WSe6_relaxed.cif,-0.7588985,Te2Mo3WSe6,4.0,1.4142135623730951
DiffCSP-gen,formula_Ti_relaxed.cif,-0.0012924671,-0.4105848105487719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti_relaxed.cif,0.023020029,Ti,12.0,0.0
DiffCSP-gen,formula_TiNb(Co4Ni)2_relaxed.cif,-0.0012285113,-0.0262004739421835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNb(Co4Ni)2_relaxed.cif,-0.18761294,TiNb(Co4Ni)2,11.666666666666666,0.4714045207910317
DiffCSP-gen,formula_TbAlInAg_relaxed.cif,-7.6532364e-05,-1.1447264648688975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbAlInAg_relaxed.cif,-0.3665914,TbAlInAg,7.25,3.2691742076555053
DiffCSP-gen,formula_TiCO_relaxed.cif,0.0012616143,-1.1050250363593563,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCO_relaxed.cif,-0.9579642,TiCO,2.6666666666666665,2.3570226039551585
DiffCSP-gen,formula_Tl3Cd(SO4)2_relaxed.cif,1.0010568,-1.956291421830587,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3Cd(SO4)2_relaxed.cif,-1.8178437,Tl3Cd(SO4)2,2.2857142857142856,1.6225452416572212
DiffCSP-gen,formula_Tl3Te2BrO6_relaxed.cif,0.9999368,-0.5249835958857397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3Te2BrO6_relaxed.cif,-1.3000226,Tl3Te2BrO6,1.8333333333333333,1.2801909579781012
DiffCSP-gen,formula_Tb2S3_relaxed.cif,1.0004745,-0.0250881895747758,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2S3_relaxed.cif,-2.3717115,Tb2S3,5.0,1.140175425099138
DiffCSP-gen,formula_TlHg5Se8_relaxed.cif,0.9980799,-0.1670596972627986,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlHg5Se8_relaxed.cif,-0.31364453,TlHg5Se8,2.857142857142857,0.9147320339189784
DiffCSP-gen,formula_Tm4As4HPt4_relaxed.cif,-0.0007910244,-1.3270829663471242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm4As4HPt4_relaxed.cif,-1.1250294,Tm4As4HPt4,4.615384615384615,3.6487819155788994
DiffCSP-gen,formula_ThGa3Pt_relaxed.cif,-0.00042197853,-0.0155310558959409,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThGa3Pt_relaxed.cif,-0.7789813,ThGa3Pt,6.8,4.621688003316537
DiffCSP-gen,formula_Ti8NbSi5As2_relaxed.cif,4.0456653e-05,-1.5431560370871017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti8NbSi5As2_relaxed.cif,-0.8003119,Ti8NbSi5As2,6.25,1.7853571071357126
DiffCSP-gen,formula_TaTiCr3CuWC5_relaxed.cif,-0.0005050227,-0.1062119578304246,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiCr3CuWC5_relaxed.cif,-0.19525352,TaTiCr3CuWC5,3.75,1.8763883748662837
DiffCSP-gen,formula_Te6W2S_relaxed.cif,-0.12684557,-0.7837332155173582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te6W2S_relaxed.cif,-0.271889,Te6W2S,3.7777777777777777,1.617802197617893
DiffCSP-gen,formula_UAg3O4_relaxed.cif,0.99715877,-3.823173650593733,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UAg3O4_relaxed.cif,-1.772939,UAg3O4,3.5,2.345207879911715
DiffCSP-gen,formula_TlCuBr3_relaxed.cif,-0.0027969256,-1.6021555941660788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCuBr3_relaxed.cif,-0.55258906,TlCuBr3,4.8,3.919183588453085
DiffCSP-gen,formula_TmMgPt_relaxed.cif,-0.00078400224,-8.803323056249051e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmMgPt_relaxed.cif,-0.95365286,TmMgPt,6.0,0.816496580927726
DiffCSP-gen,formula_Tl2AgAsBr6_relaxed.cif,1.0019583,-0.542803974945354,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2AgAsBr6_relaxed.cif,-0.67996013,Tl2AgAsBr6,3.4,1.7435595774162693
DiffCSP-gen,formula_TbTlPb6_relaxed.cif,-0.0014447346,-0.0112861189467134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbTlPb6_relaxed.cif,-0.16201182,TbTlPb6,12.0,0.0
DiffCSP-gen,formula_TlIrPd2_relaxed.cif,-0.0014430732,-7.508404340180311e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlIrPd2_relaxed.cif,-0.02921334,TlIrPd2,12.0,0.0
DiffCSP-gen,formula_Ta2Sn3SbSe10_relaxed.cif,0.9987289,-0.1046075891823894,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta2Sn3SbSe10_relaxed.cif,-0.86202633,Ta2Sn3SbSe10,2.625,1.2686114456365274
DiffCSP-gen,formula_UGa8_relaxed.cif,-0.0008866787,-0.2152643656289041,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UGa8_relaxed.cif,-0.17418204,UGa8,5.222222222222222,1.930905244109196
DiffCSP-gen,formula_TlVCoBi(AuS3)3_relaxed.cif,1.0000135,-0.0536184555524272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlVCoBi(AuS3)3_relaxed.cif,-0.6492977,TlVCoBi(AuS3)3,2.5,1.0
DiffCSP-gen,formula_TaNiSn_relaxed.cif,0.0011411123,-6.909336402511526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaNiSn_relaxed.cif,0.0012352765,TaNiSn,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Ti2OF3_relaxed.cif,0.002290871,-0.090258513729534,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2OF3_relaxed.cif,-3.2803948,Ti2OF3,3.0,0.5773502691896257
DiffCSP-gen,formula_UClO_relaxed.cif,-0.0005089268,-0.7010533837755346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UClO_relaxed.cif,-2.831131,UClO,7.0,4.242640687119285
DiffCSP-gen,formula_TmHg_relaxed.cif,-0.0008641705,-6.470930699736409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmHg_relaxed.cif,-0.45733845,TmHg,8.0,0.0
DiffCSP-gen,formula_TbGaCuRh3_relaxed.cif,-0.00060385466,-1.1188303945567826,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbGaCuRh3_relaxed.cif,-0.57251227,TbGaCuRh3,9.0,4.123105625617661
DiffCSP-gen,formula_Ti11Si2MoP2_relaxed.cif,-0.00059027225,-0.0269882324058122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti11Si2MoP2_relaxed.cif,-0.69254076,Ti11Si2MoP2,6.125,2.057759704144291
DiffCSP-gen,formula_Tb3MnV3Ga8Cu_relaxed.cif,-0.000761427,-7.473223829522862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3MnV3Ga8Cu_relaxed.cif,-0.38416892,Tb3MnV3Ga8Cu,6.5,2.6457513110645907
DiffCSP-gen,formula_Ti3Ge6Pd7_relaxed.cif,0.0003618896,-0.0385989871660058,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3Ge6Pd7_relaxed.cif,-0.58376163,Ti3Ge6Pd7,5.75,1.6393596310755
DiffCSP-gen,formula_UGa4Ge2Pt13_relaxed.cif,-7.364899e-06,-0.3075418258805054,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UGa4Ge2Pt13_relaxed.cif,-0.52210253,UGa4Ge2Pt13,4.75,1.8131464364468746
DiffCSP-gen,formula_Tb2PmEr2Mg3_relaxed.cif,-0.00034438446,-0.0517648371538621,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2PmEr2Mg3_relaxed.cif,-0.015014738,Tb2PmEr2Mg3,12.0,0.0
DiffCSP-gen,formula_Ti3MnFe3O13_relaxed.cif,0.99994504,-0.2028357735092184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3MnFe3O13_relaxed.cif,-2.3998199,Ti3MnFe3O13,3.2,1.4
DiffCSP-gen,formula_Te_relaxed.cif,1.00323,-0.0456167811646975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te_relaxed.cif,-0.35792977,Te,2.0,0.0
DiffCSP-gen,formula_U2SbPb_relaxed.cif,-0.00011269376,-0.7589872827946138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2SbPb_relaxed.cif,-0.0008530617,U2SbPb,6.0,0.0
DiffCSP-gen,formula_TiBeNi2_relaxed.cif,-0.0009516999,-2.2109308015622562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiBeNi2_relaxed.cif,-0.42057636,TiBeNi2,7.0,3.3166247903554
DiffCSP-gen,formula_TmLuTlNi_relaxed.cif,-0.0010280833,-1.0438397855785666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmLuTlNi_relaxed.cif,-0.3274455,TmLuTlNi,8.0,0.0
DiffCSP-gen,formula_TaTe2_relaxed.cif,0.00015683472,-1.1425137749213576,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTe2_relaxed.cif,-0.40441263,TaTe2,4.0,1.4142135623730951
DiffCSP-gen,formula_TbCoGe5_relaxed.cif,-0.00021288544,-0.4523572647422993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCoGe5_relaxed.cif,-0.39287323,TbCoGe5,5.714285714285714,3.3685217493004562
DiffCSP-gen,formula_TiMnN2_relaxed.cif,-0.0014867671,-1.827869408302637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMnN2_relaxed.cif,-1.1182745,TiMnN2,6.0,0.0
DiffCSP-gen,formula_Ta2ReMo_relaxed.cif,0.0008823015,-1.2530347662199477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ta2ReMo_relaxed.cif,-0.3455339,Ta2ReMo,8.0,0.0
DiffCSP-gen,formula_Th2Cu3Rh_relaxed.cif,0.0010188632,-1.4618427833808345,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th2Cu3Rh_relaxed.cif,-0.43088922,Th2Cu3Rh,6.0,4.242640687119285
DiffCSP-gen,formula_TbAlSiGeAsS8_relaxed.cif,1.0006808,-0.118113555083574,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbAlSiGeAsS8_relaxed.cif,-1.1647184,TbAlSiGeAsS8,2.3076923076923075,1.1357556200179542
DiffCSP-gen,formula_TaGaCu3_relaxed.cif,-0.0004440099,-0.8435084979609732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaGaCu3_relaxed.cif,-0.111563995,TaGaCu3,8.5,2.4186773244895647
DiffCSP-gen,formula_U2AlSiRh5_relaxed.cif,-0.0012509748,-0.0545494683163361,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2AlSiRh5_relaxed.cif,-0.775836,U2AlSiRh5,4.111111111111111,2.1314806770278754
DiffCSP-gen,formula_Ti2CrCdO7_relaxed.cif,1.0006506,-0.5947443089924721,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2CrCdO7_relaxed.cif,-2.6714864,Ti2CrCdO7,2.8181818181818183,0.8331955809010617
DiffCSP-gen,formula_TiRe3O8_relaxed.cif,-0.0015123002,-2.858684096284159e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiRe3O8_relaxed.cif,-2.1886866,TiRe3O8,4.0,1.4142135623730951
DiffCSP-gen,formula_U(FeSi)2_relaxed.cif,0.00015375018,-1.746064467278018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(FeSi)2_relaxed.cif,-0.5122466,U(FeSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_TbDyHg2_relaxed.cif,-0.0018822327,-4.905094323038354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbDyHg2_relaxed.cif,-0.46302372,TbDyHg2,8.0,0.0
DiffCSP-gen,formula_TbLuMgHg_relaxed.cif,-0.0009927265,-6.86913848807171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbLuMgHg_relaxed.cif,-0.2960049,TbLuMgHg,8.0,0.0
DiffCSP-gen,formula_TmBiAu_relaxed.cif,-7.7582896e-05,-0.2314451441415388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmBiAu_relaxed.cif,-0.7454264,TmBiAu,4.0,1.4142135623730951
DiffCSP-gen,formula_Tb2GdTl_relaxed.cif,8.232892e-06,-0.0151331383017069,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2GdTl_relaxed.cif,-0.16510384,Tb2GdTl,12.0,0.0
DiffCSP-gen,formula_Th(GaPt)2_relaxed.cif,-0.0007047765,-1.05112274053054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th(GaPt)2_relaxed.cif,-0.95552075,Th(GaPt)2,6.8,4.621688003316537
DiffCSP-gen,formula_Tb2SeO2_relaxed.cif,0.9997008,-1.8107987047227133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2SeO2_relaxed.cif,-3.4579268,Tb2SeO2,4.4,0.7999999999999999
DiffCSP-gen,formula_Ti7Ga10Ge_relaxed.cif,-0.00087889656,-7.777506251177154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti7Ga10Ge_relaxed.cif,-0.4809473,Ti7Ga10Ge,9.88888888888889,2.8846122190549264
DiffCSP-gen,formula_TaTiFe2_relaxed.cif,4.5396388e-05,-1.323917429813724e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiFe2_relaxed.cif,-0.310206,TaTiFe2,8.0,0.0
DiffCSP-gen,formula_Tl3Ge2Se9_relaxed.cif,1.0001328,-0.4312913242349732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3Ge2Se9_relaxed.cif,-0.37868494,Tl3Ge2Se9,2.357142857142857,1.5402756180605588
DiffCSP-gen,formula_U3(NiGe2)5_relaxed.cif,-0.0004707761,-0.0428296167090274,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U3(NiGe2)5_relaxed.cif,-0.3148464,U3(NiGe2)5,4.111111111111111,2.469567863432541
DiffCSP-gen,formula_TmAgHg2_relaxed.cif,-6.397441e-05,-0.5253062293393512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmAgHg2_relaxed.cif,-0.34299856,TmAgHg2,8.0,0.0
DiffCSP-gen,formula_TiVFeCo(SnS4)2_relaxed.cif,0.0019446723,-0.0107506446912695,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiVFeCo(SnS4)2_relaxed.cif,-1.0175066,TiVFeCo(SnS4)2,3.5,1.7217101133134214
DiffCSP-gen,formula_TlHg2P4S12O_relaxed.cif,0.9977479,-0.0894184194555716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlHg2P4S12O_relaxed.cif,-0.6506422,TlHg2P4S12O,1.5,0.806225774829855
DiffCSP-gen,formula_TbSn5_relaxed.cif,0.0006673299,-0.3532874155311631,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbSn5_relaxed.cif,-0.2936509,TbSn5,10.0,1.632993161855452
DiffCSP-gen,formula_Ti6FeSi8Mo_relaxed.cif,0.0005864836,1.3004977887335181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti6FeSi8Mo_relaxed.cif,-0.687003,Ti6FeSi8Mo,6.875,0.33071891388307384
DiffCSP-gen,formula_TmNi2B2C_relaxed.cif,-0.0006089173,-1.5170182271407292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmNi2B2C_relaxed.cif,-0.5232046,TmNi2B2C,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_TbHo2_relaxed.cif,-0.00073418766,-0.2457601160473255,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbHo2_relaxed.cif,0.021197632,TbHo2,12.0,0.0
DiffCSP-gen,formula_Ti(Ge2W)5_relaxed.cif,0.0011340491,-0.070878438826277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti(Ge2W)5_relaxed.cif,-0.089294486,Ti(Ge2W)5,6.625,1.996089927833914
DiffCSP-gen,formula_TaRu_relaxed.cif,-0.0001013428,-3.5261115246754526,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaRu_relaxed.cif,-0.41052392,TaRu,8.0,0.0
DiffCSP-gen,formula_TaMnNb3FeCN7_relaxed.cif,-0.0011367574,-0.1554349535170922,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaMnNb3FeCN7_relaxed.cif,-0.73102295,TaMnNb3FeCN7,3.2142857142857144,1.1450871101343854
DiffCSP-gen,formula_Tb3Gd2O8_relaxed.cif,0.99837554,-0.107076015546054,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3Gd2O8_relaxed.cif,-3.7395806,Tb3Gd2O8,4.384615384615385,1.3888823142513682
DiffCSP-gen,formula_TaCuSe2_relaxed.cif,0.0006374121,-1.2061648940144256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaCuSe2_relaxed.cif,-0.5753277,TaCuSe2,4.1875,1.4238482187368147
DiffCSP-gen,formula_TaB2O9_relaxed.cif,0.99900675,-0.9033320110529516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaB2O9_relaxed.cif,-2.0890322,TaB2O9,1.5833333333333333,0.759202798262025
DiffCSP-gen,formula_U11Ni9_relaxed.cif,4.851073e-05,-0.0126039269143176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U11Ni9_relaxed.cif,-0.1629591,U11Ni9,5.05,1.3592277219068185
DiffCSP-gen,formula_UCu6AgPdS11_relaxed.cif,0.0026562475,-0.0312453318236216,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCu6AgPdS11_relaxed.cif,-0.70144784,UCu6AgPdS11,3.05,0.8645808232895291
DiffCSP-gen,formula_TbMg(AlFe)2_relaxed.cif,-0.00058383495,-0.0446024804421778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbMg(AlFe)2_relaxed.cif,-0.2713302,TbMg(AlFe)2,8.666666666666666,3.771236166328254
DiffCSP-gen,formula_TePb_relaxed.cif,0.99783444,-6.12941121699194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TePb_relaxed.cif,-0.36486068,TePb,6.0,0.0
DiffCSP-gen,formula_TiRe_relaxed.cif,-0.0010411665,-8.43773143038279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiRe_relaxed.cif,-0.32952505,TiRe,8.0,0.0
DiffCSP-gen,formula_U2Cd(SO)2_relaxed.cif,-0.0006237328,-0.6070969164584509,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2Cd(SO)2_relaxed.cif,-2.4982395,U2Cd(SO)2,5.714285714285714,1.979486637221574
DiffCSP-gen,formula_Ti3VGa14_relaxed.cif,-0.0007270053,-0.0317629006050911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3VGa14_relaxed.cif,-0.29054642,Ti3VGa14,6.777777777777778,1.2717247935843996
DiffCSP-gen,formula_TiB5RuW_relaxed.cif,-0.0010657869,-4.021930249117789,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiB5RuW_relaxed.cif,-0.572837,TiB5RuW,4.375,1.9324531042175384
DiffCSP-gen,formula_Tm3ZrGaS9_relaxed.cif,1.0000359,-1.2710720209513555,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm3ZrGaS9_relaxed.cif,-1.9043688,Tm3ZrGaS9,3.0714285714285716,1.7510929531616086
DiffCSP-gen,formula_TiGaCo2_relaxed.cif,-0.0008771345,-6.854944999251361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGaCo2_relaxed.cif,-0.48846403,TiGaCo2,8.0,0.0
DiffCSP-gen,formula_TiZnRhAu_relaxed.cif,-0.00048289448,-1.8230170013546336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZnRhAu_relaxed.cif,-0.52603704,TiZnRhAu,10.0,2.0
DiffCSP-gen,formula_U3Tc_relaxed.cif,0.00067456067,-1.45751759043874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U3Tc_relaxed.cif,0.007597178,U3Tc,10.0,0.0
DiffCSP-gen,formula_TaTiZnNi4Pt_relaxed.cif,-0.0008002445,-0.0552050897266461,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTiZnNi4Pt_relaxed.cif,-0.47207272,TaTiZnNi4Pt,12.0,0.0
DiffCSP-gen,formula_ThMg3(SiSn)2_relaxed.cif,-0.0004030466,-2.104636090301568,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThMg3(SiSn)2_relaxed.cif,-0.269238,ThMg3(SiSn)2,7.5,2.179449471770337
DiffCSP-gen,formula_TiHgPd2_relaxed.cif,-0.00049591064,-1.1870850623559368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiHgPd2_relaxed.cif,-0.43370867,TiHgPd2,12.0,0.0
DiffCSP-gen,formula_U5Ag_relaxed.cif,9.112805e-05,-0.4535514135024225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U5Ag_relaxed.cif,0.15555492,U5Ag,3.3333333333333335,0.9428090415820634
DiffCSP-gen,formula_TbZnBi_relaxed.cif,-0.0025374293,-6.838719631397326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbZnBi_relaxed.cif,-0.5217216,TbZnBi,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_Tl3I4_relaxed.cif,0.9991659,-1.2063462817359918,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3I4_relaxed.cif,-0.6283055,Tl3I4,4.285714285714286,1.8294640678379568
DiffCSP-gen,formula_TiH2I_relaxed.cif,-0.0013638735,-2.208039915265698,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiH2I_relaxed.cif,-0.6766856,TiH2I,6.25,0.4330127018922193
DiffCSP-gen,formula_Tc2H7NCl3O5_relaxed.cif,0.9985367,-0.9570771301998752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tc2H7NCl3O5_relaxed.cif,-1.2466831,Tc2H7NCl3O5,1.5,0.6871842709362768
DiffCSP-gen,formula_TmZn_relaxed.cif,-0.0006950982,-6.695174239984344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmZn_relaxed.cif,-0.34786302,TmZn,8.0,0.0
DiffCSP-gen,formula_TiAlFe(NiRh)2_relaxed.cif,-0.0007389486,-0.8979229141953785,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAlFe(NiRh)2_relaxed.cif,-0.5949086,TiAlFe(NiRh)2,8.142857142857142,1.3552618543578767
DiffCSP-gen,formula_Tb3Y_relaxed.cif,-0.0005191602,-0.7568021014073786,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3Y_relaxed.cif,0.020224288,Tb3Y,12.0,0.0
DiffCSP-gen,formula_TiGaFe2_relaxed.cif,-0.0017929599,-1.0471385267833945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiGaFe2_relaxed.cif,-0.37254095,TiGaFe2,8.0,0.0
DiffCSP-gen,formula_TlCu(PSe3)3_relaxed.cif,1.001084,-0.2367879223193642,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCu(PSe3)3_relaxed.cif,-0.23988728,TlCu(PSe3)3,2.2142857142857144,1.0126747770541304
DiffCSP-gen,formula_TlB2Te_relaxed.cif,0.001509279,-0.3285336425731578,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlB2Te_relaxed.cif,0.13383442,TlB2Te,3.5,2.598076211353316
DiffCSP-gen,formula_Tm2SnHg_relaxed.cif,-0.00019136071,-6.358468036961029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2SnHg_relaxed.cif,-0.600205,Tm2SnHg,8.0,0.0
DiffCSP-gen,formula_Ti6GeAu_relaxed.cif,-0.0010109134,-1.1119295681257601e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti6GeAu_relaxed.cif,-0.4098944,Ti6GeAu,4.5,4.330127018922194
DiffCSP-gen,formula_Ti4Co2Cu4Si2W_relaxed.cif,0.00016853586,-0.8575935985833161,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti4Co2Cu4Si2W_relaxed.cif,-0.3186546,Ti4Co2Cu4Si2W,6.846153846153846,2.0697883149344167
DiffCSP-gen,formula_TaCrNi5Pt_relaxed.cif,-0.0006609857,-0.0419556532388727,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaCrNi5Pt_relaxed.cif,-0.27654332,TaCrNi5Pt,11.0,1.7320508075688772
DiffCSP-gen,formula_Ti2CdCl11_relaxed.cif,0.9985881,-0.0942475582411579,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2CdCl11_relaxed.cif,-1.8443009,Ti2CdCl11,1.9285714285714286,1.5336364681131347
DiffCSP-gen,formula_TiNiPd_relaxed.cif,-0.00091573596,-1.4522471609060414,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNiPd_relaxed.cif,-0.56145763,TiNiPd,9.333333333333334,0.4714045207910317
DiffCSP-gen,formula_Tm2In_relaxed.cif,1.5798956e-05,-4.3269599792874724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2In_relaxed.cif,-0.3401655,Tm2In,8.0,4.242640687119285
DiffCSP-gen,formula_ThCdBi_relaxed.cif,-0.000381656,-0.4395804520872448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThCdBi_relaxed.cif,-0.383421,ThCdBi,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_UCo2_relaxed.cif,-0.0022923686,-0.7668514982304436,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCo2_relaxed.cif,-0.23960282,UCo2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Tb2CuS4_relaxed.cif,0.0037122592,-4.83611077266675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2CuS4_relaxed.cif,-1.8094417,Tb2CuS4,3.4285714285714284,3.063944369932459
DiffCSP-gen,formula_TbBi2BrO4_relaxed.cif,0.9995791,-0.7874731892351766,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbBi2BrO4_relaxed.cif,-2.352066,TbBi2BrO4,6.0,4.0
DiffCSP-gen,formula_UHBr_relaxed.cif,-0.0009385273,-8.61560870195628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UHBr_relaxed.cif,-0.97008884,UHBr,4.0,0.0
DiffCSP-gen,formula_TaHg9O10_relaxed.cif,0.99912107,-0.1102065308385399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaHg9O10_relaxed.cif,-1.088526,TaHg9O10,2.1,0.7681145747868608
DiffCSP-gen,formula_TcMo_relaxed.cif,-0.00051363185,-3.196740405971988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TcMo_relaxed.cif,-0.024658501,TcMo,8.0,0.0
DiffCSP-gen,formula_Ti3PbC_relaxed.cif,-0.0010363907,-1.0312985546371688e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3PbC_relaxed.cif,-0.49781194,Ti3PbC,4.8,3.919183588453085
DiffCSP-gen,formula_Ti2Cd2In3FeSnS9_relaxed.cif,0.9957715,-0.0436415466096877,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Cd2In3FeSnS9_relaxed.cif,-1.0466417,Ti2Cd2In3FeSnS9,3.0,1.2018504251546631
DiffCSP-gen,formula_Tb2Ga2Ni9_relaxed.cif,-0.0008516684,-0.0074680802628543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Ga2Ni9_relaxed.cif,-0.42473775,Tb2Ga2Ni9,6.846153846153846,1.0986812966989
DiffCSP-gen,formula_TlVReMoO10_relaxed.cif,0.9992794,-5.813105881712578,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlVReMoO10_relaxed.cif,-1.9425385,TlVReMoO10,1.8571428571428572,1.1866605518454392
DiffCSP-gen,formula_TbHoSc2_relaxed.cif,-0.0009297766,-0.4910390176046187,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbHoSc2_relaxed.cif,0.010867596,TbHoSc2,12.0,0.0
DiffCSP-gen,formula_TmBr2_relaxed.cif,-0.002275303,-0.7951015941355618,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmBr2_relaxed.cif,-1.807231,TmBr2,4.0,1.4142135623730951
DiffCSP-gen,formula_Tb5I13_relaxed.cif,0.998204,-0.0137831562477013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb5I13_relaxed.cif,-1.4770838,Tb5I13,3.1666666666666665,1.5723301886761007
DiffCSP-gen,formula_TiMnCo2_relaxed.cif,-0.0014499128,-1.609532116429006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMnCo2_relaxed.cif,-0.281244,TiMnCo2,8.0,0.0
DiffCSP-gen,formula_Tm4MnS6Cl_relaxed.cif,1.0003679,-0.0401648203729914,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm4MnS6Cl_relaxed.cif,-2.1796968,Tm4MnS6Cl,4.666666666666667,1.178511301977579
DiffCSP-gen,formula_Tc2GePt_relaxed.cif,0.0006814189,-1.0808897574597241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tc2GePt_relaxed.cif,-0.25747514,Tc2GePt,4.25,1.7853571071357126
DiffCSP-gen,formula_TaCu7Ni_relaxed.cif,-0.0009557232,-0.6593589936996502,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaCu7Ni_relaxed.cif,-0.04405591,TaCu7Ni,9.333333333333334,1.3333333333333333
DiffCSP-gen,formula_Tb2GePt_relaxed.cif,0.00024703518,-0.0317752101620259,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2GePt_relaxed.cif,-1.1092756,Tb2GePt,7.5,0.8660254037844386
DiffCSP-gen,formula_TiCu3_relaxed.cif,0.0004345402,-1.0335756000743221e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCu3_relaxed.cif,-0.10631171,TiCu3,12.0,0.0
DiffCSP-gen,formula_Tb3(CuS3)2_relaxed.cif,1.0010175,-0.1038899781807116,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb3(CuS3)2_relaxed.cif,-1.8209683,Tb3(CuS3)2,3.272727272727273,2.3390327873215653
DiffCSP-gen,formula_TiAsPt_relaxed.cif,-0.0014951602,-6.354965666462724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAsPt_relaxed.cif,-0.73651063,TiAsPt,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_ThPdSe3_relaxed.cif,0.9985608,-0.0627779173835298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThPdSe3_relaxed.cif,-1.4365228,ThPdSe3,2.6,1.6248076809271923
DiffCSP-gen,formula_UH3WCl2O13_relaxed.cif,0.9988003,-0.4450242057637796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UH3WCl2O13_relaxed.cif,-1.579682,UH3WCl2O13,1.35,0.653834841531101
DiffCSP-gen,formula_TaZnCoNi5_relaxed.cif,-0.00095740333,-0.061168760241384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaZnCoNi5_relaxed.cif,-0.2548434,TaZnCoNi5,12.0,0.0
DiffCSP-gen,formula_ThSiPt_relaxed.cif,0.00011860207,-0.0262867289763889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThSiPt_relaxed.cif,-1.2002895,ThSiPt,6.0,4.242640687119285
DiffCSP-gen,formula_TmLuIrPd_relaxed.cif,-0.00040095672,-8.47272501773693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmLuIrPd_relaxed.cif,-0.998963,TmLuIrPd,8.0,0.0
DiffCSP-gen,formula_TbClO_relaxed.cif,0.9994447,-1.3418638654744264,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbClO_relaxed.cif,-3.5649233,TbClO,7.0,4.242640687119285
DiffCSP-gen,formula_Ti2VCo5Ge4_relaxed.cif,-0.00042110682,-0.0475876326362871,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2VCo5Ge4_relaxed.cif,-0.39425647,Ti2VCo5Ge4,6.833333333333333,1.404358295529393
DiffCSP-gen,formula_TaAgSn_relaxed.cif,0.00040940195,-0.5439136294226267,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAgSn_relaxed.cif,0.13734862,TaAgSn,7.333333333333333,4.714045207910317
DiffCSP-gen,formula_TlAg4GeS3O2F_relaxed.cif,1.0016155,-0.1425657533912902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlAg4GeS3O2F_relaxed.cif,-0.8497491,TlAg4GeS3O2F,2.8333333333333335,1.1426091000668406
DiffCSP-gen,formula_TlRu3O_relaxed.cif,-0.0054094195,-2.357829437213569,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlRu3O_relaxed.cif,0.21100155,TlRu3O,4.8,3.919183588453085
DiffCSP-gen,formula_TiB2_relaxed.cif,-0.00031813607,-2.869049671132989e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiB2_relaxed.cif,-1.0240573,TiB2,6.0,4.242640687119285
DiffCSP-gen,formula_U(BiO2)6_relaxed.cif,0.9973315,-0.0888961217236166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(BiO2)6_relaxed.cif,-2.0506546,U(BiO2)6,2.526315789473684,0.9385555000066846
DiffCSP-gen,formula_Tl5S2O7_relaxed.cif,1.0015613,-0.1674244549371605,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl5S2O7_relaxed.cif,-1.6243044,Tl5S2O7,2.0714285714285716,1.1627728997214077
DiffCSP-gen,formula_TePt_relaxed.cif,-0.00090014935,-4.400503985798218e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TePt_relaxed.cif,-0.1953566,TePt,7.0,1.0
DiffCSP-gen,formula_Tl2PdCl6_relaxed.cif,0.9983685,-0.0389009365773898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2PdCl6_relaxed.cif,-1.1416713,Tl2PdCl6,3.111111111111111,3.034777840832814
DiffCSP-gen,formula_TbCd3_relaxed.cif,-0.004159894,-5.9590035430125753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCd3_relaxed.cif,-0.19510907,TbCd3,7.5,2.598076211353316
DiffCSP-gen,formula_TbMgAg2_relaxed.cif,-0.00046051294,-0.939872784385009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbMgAg2_relaxed.cif,-0.28233624,TbMgAg2,8.5,2.179449471770337
DiffCSP-gen,formula_Tm6Ni5_relaxed.cif,-0.0005623773,-0.7248419424882716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm6Ni5_relaxed.cif,-0.4077928,Tm6Ni5,3.6363636363636362,1.4937887931959075
DiffCSP-gen,formula_TbY2Er_relaxed.cif,-0.0009271875,-0.1834852708223936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbY2Er_relaxed.cif,0.016156688,TbY2Er,12.0,0.0
DiffCSP-gen,formula_TlCuPb2_relaxed.cif,-0.00030167028,-1.035906791516453,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCuPb2_relaxed.cif,0.14710608,TlCuPb2,3.75,2.0463381929681126
DiffCSP-gen,formula_Ti3BeNbGa_relaxed.cif,0.00030121207,-1.396934149756594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3BeNbGa_relaxed.cif,-0.19377857,Ti3BeNbGa,11.333333333333334,0.9428090415820634
DiffCSP-gen,formula_UCuSi_relaxed.cif,0.0005994886,-0.0963940177170074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_UCuSi_relaxed.cif,-0.19642064,UCuSi,6.0,4.242640687119285
DiffCSP-gen,formula_TmO2_relaxed.cif,0.00391037,-4.123467069045456,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmO2_relaxed.cif,-3.0719674,TmO2,6.666666666666667,0.9428090415820634
DiffCSP-gen,formula_TlGa2Hg5Te6Se3I_relaxed.cif,0.9987061,-0.0323862120992291,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlGa2Hg5Te6Se3I_relaxed.cif,-0.4191817,TlGa2Hg5Te6Se3I,2.611111111111111,0.7556372504853025
DiffCSP-gen,formula_TiCoSe4_relaxed.cif,0.00091097504,-0.061918654839174,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCoSe4_relaxed.cif,-0.9842031,TiCoSe4,3.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_TlCuRePt_relaxed.cif,-0.0020693205,-2.5651480218564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCuRePt_relaxed.cif,0.25335026,TlCuRePt,10.0,2.0
DiffCSP-gen,formula_ThMgIn2_relaxed.cif,-0.00028374046,-0.8963089509201375,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThMgIn2_relaxed.cif,-0.26601073,ThMgIn2,7.5,2.8722813232690143
DiffCSP-gen,formula_TlHg2_relaxed.cif,-0.0010110363,-0.1036620361036367,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlHg2_relaxed.cif,0.028901726,TlHg2,8.5,0.5
DiffCSP-gen,formula_TiAlGeMoRu_relaxed.cif,0.0003443174,-2.125492818334997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAlGeMoRu_relaxed.cif,-0.50930417,TiAlGeMoRu,9.0,0.8944271909999159
DiffCSP-gen,formula_TiNiO3_relaxed.cif,1.00042,-4.281283433438303,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNiO3_relaxed.cif,-2.4681067,TiNiO3,3.5,1.3601470508735443
DiffCSP-gen,formula_TmMg_relaxed.cif,-0.00013067946,-8.704141035404039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmMg_relaxed.cif,-0.026644602,TmMg,8.0,0.0
DiffCSP-gen,formula_TmMnGa3_relaxed.cif,-0.0013345256,-0.5592773175998861,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmMnGa3_relaxed.cif,-0.39576757,TmMnGa3,4.2,2.5219040425836985
DiffCSP-gen,formula_ThMgIn_relaxed.cif,0.00019532442,-0.8130119562508966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThMgIn_relaxed.cif,-0.22325449,ThMgIn,6.0,1.8257418583505538
DiffCSP-gen,formula_TbAg2_relaxed.cif,-0.0013726018,-0.8270256362686427,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbAg2_relaxed.cif,-0.30803603,TbAg2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_TiNbN2_relaxed.cif,0.00013975799,-2.3705330691286898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNbN2_relaxed.cif,-1.5260875,TiNbN2,6.0,0.0
DiffCSP-gen,formula_Tl5InSn2_relaxed.cif,-0.00023118407,-0.1608556346111442,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl5InSn2_relaxed.cif,0.012334362,Tl5InSn2,12.0,0.0
DiffCSP-gen,formula_TbIn7_relaxed.cif,-0.00023316592,-0.0243118756624359,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbIn7_relaxed.cif,-0.22240719,TbIn7,11.0,1.7320508075688772
DiffCSP-gen,formula_Ti2Ga13Fe_relaxed.cif,-0.00130466,-0.5833253308678085,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Ga13Fe_relaxed.cif,-0.23326425,Ti2Ga13Fe,8.5,2.6457513110645907
DiffCSP-gen,formula_TaTeO4_relaxed.cif,0.9991374,-1.7055567714791535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaTeO4_relaxed.cif,-2.4623525,TaTeO4,2.0,1.0
DiffCSP-gen,formula_Tl2Zn3CrPS11_relaxed.cif,0.99982584,-0.123664766819551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2Zn3CrPS11_relaxed.cif,-0.7343508,Tl2Zn3CrPS11,2.388888888888889,1.37997137204158
DiffCSP-gen,formula_TbYbAsAu_relaxed.cif,-0.0010254532,-0.0169068249903517,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbYbAsAu_relaxed.cif,-1.1699497,TbYbAsAu,6.0,0.0
DiffCSP-gen,formula_Te3Mo2Se_relaxed.cif,0.9845476,-0.0979508420125458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te3Mo2Se_relaxed.cif,-0.5272503,Te3Mo2Se,4.0,1.4142135623730951
DiffCSP-gen,formula_Tl2Ga3CuCl13_relaxed.cif,0.99932826,-0.2053020439601209,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2Ga3CuCl13_relaxed.cif,-1.4693187,Tl2Ga3CuCl13,1.9473684210526316,1.3168416845470319
DiffCSP-gen,formula_TiCuNi16_relaxed.cif,0.00015346706,-0.7887186677705171,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCuNi16_relaxed.cif,-0.069997735,TiCuNi16,7.722222222222222,2.103054803416411
DiffCSP-gen,formula_U(PPt)2_relaxed.cif,0.0002290532,-2.123440843504183,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(PPt)2_relaxed.cif,-0.74775374,U(PPt)2,4.4,3.8262252939417984
DiffCSP-gen,formula_Ti2VRe_relaxed.cif,-0.0015537962,-1.1520386721016164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2VRe_relaxed.cif,-0.22525615,Ti2VRe,8.0,0.0
DiffCSP-gen,formula_TiV5CuO12_relaxed.cif,0.998332,-0.0684324288909734,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiV5CuO12_relaxed.cif,-2.4129457,TiV5CuO12,2.6315789473684212,1.30628143642009
DiffCSP-gen,formula_TiAgSeS_relaxed.cif,0.0026375167,-0.0903375078456898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAgSeS_relaxed.cif,-1.1367532,TiAgSeS,4.5,1.5
DiffCSP-gen,formula_U2Si3Pd2Pt_relaxed.cif,0.0004698485,-0.2580524720387656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2Si3Pd2Pt_relaxed.cif,-0.60281307,U2Si3Pd2Pt,6.0,2.0
DiffCSP-gen,formula_TlAs2Br7_relaxed.cif,0.99876523,-0.4546848516639821,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlAs2Br7_relaxed.cif,-0.82897425,TlAs2Br7,1.8,0.9797958971132713
DiffCSP-gen,formula_TiBiWSe6_relaxed.cif,-0.033608288,-1.4931286412951317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiBiWSe6_relaxed.cif,-0.8714806,TiBiWSe6,4.0,1.4142135623730951
DiffCSP-gen,formula_Ti3Pt_relaxed.cif,-0.00090960786,-1.0470303752443704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3Pt_relaxed.cif,-0.55120814,Ti3Pt,7.0,0.7071067811865476
DiffCSP-gen,formula_TiNbCu4Si2TcNi8Mo3_relaxed.cif,-0.0007024035,-0.0055118044892127,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNbCu4Si2TcNi8Mo3_relaxed.cif,-0.2558387,TiNbCu4Si2TcNi8Mo3,9.45,1.6874537030686207
DiffCSP-gen,formula_TiCuO4F_relaxed.cif,-0.0006878376,-1.4539526918960513,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCuO4F_relaxed.cif,-1.7879703,TiCuO4F,1.8571428571428572,0.8329931278350429
DiffCSP-gen,formula_TiPt8_relaxed.cif,-0.0019595549,-5.9208018744328246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiPt8_relaxed.cif,-0.4318091,TiPt8,12.0,0.0
DiffCSP-gen,formula_U3(CuS3)2_relaxed.cif,-6.2026083e-06,-0.0799027890859109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U3(CuS3)2_relaxed.cif,-1.466454,U3(CuS3)2,4.0,1.5954480704349312
DiffCSP-gen,formula_TbSn_relaxed.cif,0.00063200295,-7.306758551320005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbSn_relaxed.cif,-0.7261065,TbSn,6.666666666666667,0.9428090415820634
DiffCSP-gen,formula_TbTmIn2_relaxed.cif,0.00061899796,-5.679438431293776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbTmIn2_relaxed.cif,-0.43854582,TbTmIn2,12.0,0.0
DiffCSP-gen,formula_TbBr3_relaxed.cif,0.999097,-0.2390492702852693,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbBr3_relaxed.cif,-2.2402627,TbBr3,3.0,1.7320508075688772
DiffCSP-gen,formula_TlCuNiSe2_relaxed.cif,-9.5460564e-05,-0.0429707988488292,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCuNiSe2_relaxed.cif,-0.33258802,TlCuNiSe2,4.8,1.6000000000000003
DiffCSP-gen,formula_TiTlCl3_relaxed.cif,-0.0012543537,-1.5180645729598754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiTlCl3_relaxed.cif,-1.7130691,TiTlCl3,4.8,3.919183588453085
DiffCSP-gen,formula_TiMn2Co6Si7_relaxed.cif,0.00083757937,-1.292675368041243e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMn2Co6Si7_relaxed.cif,-0.53883016,TiMn2Co6Si7,7.1875,1.2854352375751958
DiffCSP-gen,formula_Tb2ZnGa2Co_relaxed.cif,-0.0012671016,-0.0418536122919774,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2ZnGa2Co_relaxed.cif,-0.5268052,Tb2ZnGa2Co,5.833333333333333,3.3870669054835956
DiffCSP-gen,formula_TeO_relaxed.cif,0.9999008,-3.384338768627696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeO_relaxed.cif,-1.1542127,TeO,2.5,0.8660254037844386
DiffCSP-gen,formula_Tl(NiP)2_relaxed.cif,-0.0006800741,-0.82615435892925,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl(NiP)2_relaxed.cif,-0.34788775,Tl(NiP)2,4.8,1.6000000000000003
DiffCSP-gen,formula_U2Sb3As_relaxed.cif,-0.0017540194,-0.0480996999196583,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U2Sb3As_relaxed.cif,-0.42836404,U2Sb3As,6.0,1.4142135623730951
DiffCSP-gen,formula_Tb5CuHg2SCl2O7_relaxed.cif,1.0008198,-1.2794115050293693,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb5CuHg2SCl2O7_relaxed.cif,-2.8831105,Tb5CuHg2SCl2O7,2.7777777777777777,1.3966450099973926
DiffCSP-gen,formula_Te4MoW_relaxed.cif,0.99138546,-0.0786420009951084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te4MoW_relaxed.cif,-0.37097198,Te4MoW,4.0,1.4142135623730951
DiffCSP-gen,formula_Tm2In4Rh3_relaxed.cif,-0.0003408566,-0.035599302487096,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2In4Rh3_relaxed.cif,-0.63669235,Tm2In4Rh3,5.555555555555555,1.8324913891634047
DiffCSP-gen,formula_Tb(AlNi)2_relaxed.cif,-0.00068780035,-1.0033402982437005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb(AlNi)2_relaxed.cif,-0.60933924,Tb(AlNi)2,5.5,1.4317821063276353
DiffCSP-gen,formula_TmTl3_relaxed.cif,-0.00018404052,-6.502427680595903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmTl3_relaxed.cif,-0.16896737,TmTl3,12.0,0.0
DiffCSP-gen,formula_TiAu2_relaxed.cif,0.0009059496,-3.154789969074514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiAu2_relaxed.cif,-0.4309289,TiAu2,10.0,0.0
DiffCSP-gen,formula_Te4MoS_relaxed.cif,-0.058756553,-4.167795487624172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Te4MoS_relaxed.cif,-0.31655756,Te4MoS,3.8333333333333335,1.5723301886761005
DiffCSP-gen,formula_TlCdPd2_relaxed.cif,-0.001197461,-0.357979738295999,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCdPd2_relaxed.cif,-0.28727144,TlCdPd2,8.0,0.0
DiffCSP-gen,formula_TmCd2Ag_relaxed.cif,-0.0017343573,-1.0123667672562898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmCd2Ag_relaxed.cif,-0.30352432,TmCd2Ag,9.0,0.7071067811865476
DiffCSP-gen,formula_Ti3Tc_relaxed.cif,-0.0005078688,-8.032323569992098e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3Tc_relaxed.cif,-0.2597993,Ti3Tc,8.5,0.8660254037844386
DiffCSP-gen,formula_Tl3Ge2S5_relaxed.cif,1.0006849,-2.087248186562624,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3Ge2S5_relaxed.cif,-0.76661384,Tl3Ge2S5,3.3,2.0518284528683193
DiffCSP-gen,formula_Ti2NbAlGe11Pt2Au_relaxed.cif,0.0003631264,-0.8674271032118852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2NbAlGe11Pt2Au_relaxed.cif,-0.37932152,Ti2NbAlGe11Pt2Au,4.777777777777778,1.7812466157645999
DiffCSP-gen,formula_Tl(CoS2)2_relaxed.cif,0.0016210601,-0.0426665264940228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl(CoS2)2_relaxed.cif,-0.6408816,Tl(CoS2)2,4.0,2.0
DiffCSP-gen,formula_TeCO4_relaxed.cif,0.99886286,-0.9147597418750572,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TeCO4_relaxed.cif,-1.5227934,TeCO4,1.3333333333333333,0.7453559924999298
DiffCSP-gen,formula_TiNb(Al3Ge2)2_relaxed.cif,0.00019749254,-1.2493685086573394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiNb(Al3Ge2)2_relaxed.cif,-0.26557097,TiNb(Al3Ge2)2,8.5,1.118033988749895
DiffCSP-gen,formula_TiFe3_relaxed.cif,-0.0013402365,-7.249096024735736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiFe3_relaxed.cif,-0.2649369,TiFe3,8.0,0.0
DiffCSP-gen,formula_TaV3_relaxed.cif,0.00012646616,-0.5671311417939807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaV3_relaxed.cif,-0.04994999,TaV3,8.0,0.0
DiffCSP-gen,formula_Tm2FeRh3_relaxed.cif,0.00038562715,-6.492163662407149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2FeRh3_relaxed.cif,-0.68482065,Tm2FeRh3,8.333333333333334,3.299831645537222
DiffCSP-gen,formula_ThPt3_relaxed.cif,-0.0010728352,-0.8100491570835091,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_ThPt3_relaxed.cif,-1.1103222,ThPt3,12.0,0.0
DiffCSP-gen,formula_TiZnGaNi_relaxed.cif,-0.00069778785,-9.158201685371997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiZnGaNi_relaxed.cif,-0.43169165,TiZnGaNi,12.0,0.0
DiffCSP-gen,formula_TiMoN2_relaxed.cif,7.141754e-05,-6.215022591540082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiMoN2_relaxed.cif,-1.2041668,TiMoN2,6.0,0.0
DiffCSP-gen,formula_TiFeSe4_relaxed.cif,0.0010679737,-0.2417519418468011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiFeSe4_relaxed.cif,-0.6028985,TiFeSe4,3.6666666666666665,1.4337208778404376
DiffCSP-gen,formula_Tl5Ga2Si5Se4_relaxed.cif,0.9980792,-0.1929633342621963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl5Ga2Si5Se4_relaxed.cif,-0.25419647,Tl5Ga2Si5Se4,2.875,1.1110243021644486
DiffCSP-gen,formula_Th(SiPd)2_relaxed.cif,0.0006460622,-1.3095359939674912e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th(SiPd)2_relaxed.cif,-0.897887,Th(SiPd)2,6.8,4.621688003316537
DiffCSP-gen,formula_Tb2Al_relaxed.cif,-0.000388477,-3.0614338659713954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Al_relaxed.cif,-0.26475585,Tb2Al,6.666666666666667,2.0548046676563256
DiffCSP-gen,formula_TbBe2SiNi2_relaxed.cif,-0.00082757324,-1.646628388937109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbBe2SiNi2_relaxed.cif,-0.5932065,TbBe2SiNi2,7.0,1.0
DiffCSP-gen,formula_TlCo2(NiO3)2_relaxed.cif,0.43965054,-0.921179099462642,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlCo2(NiO3)2_relaxed.cif,-1.0281103,TlCo2(NiO3)2,4.363636363636363,1.2264306875665492
DiffCSP-gen,formula_Tm2CuPd_relaxed.cif,5.0626695e-05,-7.945782569729684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2CuPd_relaxed.cif,-0.6124867,Tm2CuPd,8.0,0.0
DiffCSP-gen,formula_TiCrNi5Sb_relaxed.cif,-0.000899639,-0.1233813941244763,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCrNi5Sb_relaxed.cif,-0.28645745,TiCrNi5Sb,11.5,1.3228756555322954
DiffCSP-gen,formula_TiRuO_relaxed.cif,-0.0014945902,-1.7635847753375136,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiRuO_relaxed.cif,-1.7599937,TiRuO,3.3333333333333335,1.699673171197595
DiffCSP-gen,formula_Tl3Cu(PO4)2_relaxed.cif,0.9987706,-0.2464504954113333,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3Cu(PO4)2_relaxed.cif,-1.960923,Tl3Cu(PO4)2,2.0714285714285716,1.2797480619406372
DiffCSP-gen,formula_TlVO3_relaxed.cif,1.0001708,-1.0142693123931583,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlVO3_relaxed.cif,-2.005752,TlVO3,2.2,1.1661903789690602
DiffCSP-gen,formula_Tb2InCuSb2_relaxed.cif,-0.000835523,-0.0328828125473214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2InCuSb2_relaxed.cif,-0.7626959,Tb2InCuSb2,5.5,2.0615528128088303
DiffCSP-gen,formula_TlHgF3_relaxed.cif,0.9978988,-1.817088648516117,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlHgF3_relaxed.cif,-1.8368707,TlHgF3,3.0,1.5491933384829668
DiffCSP-gen,formula_Tb7OsI12_relaxed.cif,0.0010285228,-0.0006524643315362,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb7OsI12_relaxed.cif,-1.4384986,Tb7OsI12,2.75,1.5451537140362444
DiffCSP-gen,formula_Tl2SnAu_relaxed.cif,0.0007389188,-0.0049414907437833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl2SnAu_relaxed.cif,-0.062327206,Tl2SnAu,4.5,2.598076211353316
DiffCSP-gen,formula_Tm2ZnGaSnPt_relaxed.cif,5.0697476e-05,-0.959825513363661,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2ZnGaSnPt_relaxed.cif,-0.8164619,Tm2ZnGaSnPt,6.083333333333333,3.751851394830143
DiffCSP-gen,formula_TbCeCl8_relaxed.cif,1.0008217,-1.956247423055478,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TbCeCl8_relaxed.cif,-2.3942184,TbCeCl8,2.6,1.7435595774162693
DiffCSP-gen,formula_Tb2NiRuO6_relaxed.cif,-0.0013732649,-2.338378696813623e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2NiRuO6_relaxed.cif,-2.6723566,Tb2NiRuO6,3.2,1.5999999999999999
DiffCSP-gen,formula_TiCo_relaxed.cif,-0.001567144,-1.0163692446318456e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiCo_relaxed.cif,-0.42038465,TiCo,8.0,0.0
DiffCSP-gen,formula_Th2CuGe3_relaxed.cif,0.0001391843,-0.0414636066852317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Th2CuGe3_relaxed.cif,-0.6698109,Th2CuGe3,6.0,4.242640687119285
DiffCSP-gen,formula_TmLuNi2_relaxed.cif,-0.0006449893,-0.9057462292221454,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmLuNi2_relaxed.cif,-0.45516363,TmLuNi2,8.0,0.0
DiffCSP-gen,formula_Tb2Mg_relaxed.cif,-0.00017557293,-0.0283950276315531,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Mg_relaxed.cif,0.0024475753,Tb2Mg,12.0,0.0
DiffCSP-gen,formula_Tl3Bi2Te11_relaxed.cif,0.9984971,-0.0170310938873776,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tl3Bi2Te11_relaxed.cif,-0.23339933,Tl3Bi2Te11,3.0,1.8027756377319946
DiffCSP-gen,formula_Ti2SO2_relaxed.cif,0.0011997223,-2.0761845674105657,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2SO2_relaxed.cif,-2.6733449,Ti2SO2,4.4,0.7999999999999999
DiffCSP-gen,formula_Ti3Rh_relaxed.cif,-0.0009294227,-2.4266545385863205,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti3Rh_relaxed.cif,-0.4585112,Ti3Rh,8.0,0.0
DiffCSP-gen,formula_TlHg_relaxed.cif,-0.0009000972,-6.163914925847762e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlHg_relaxed.cif,-0.0487175,TlHg,8.0,0.0
DiffCSP-gen,formula_TiTl2(AgS3)2_relaxed.cif,0.9987439,-0.636227306298822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiTl2(AgS3)2_relaxed.cif,-0.7912134,TiTl2(AgS3)2,2.3636363636363638,1.2264306875665492
DiffCSP-gen,formula_U(BeN)2_relaxed.cif,0.0006278455,-1.1079599583684301e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U(BeN)2_relaxed.cif,-1.1768974,U(BeN)2,4.4,0.7999999999999999
DiffCSP-gen,formula_TlIn15_relaxed.cif,-0.0006926283,-8.070421522509141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlIn15_relaxed.cif,-0.039227754,TlIn15,11.9375,0.24206145913796356
DiffCSP-gen,formula_TlSClO3_relaxed.cif,1.0007381,-1.809044066308216,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TlSClO3_relaxed.cif,-1.6074945,TlSClO3,1.8333333333333333,1.2133516482134197
DiffCSP-gen,formula_TmSiPd_relaxed.cif,0.00063087046,-1.0783607863702949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmSiPd_relaxed.cif,-1.0196967,TmSiPd,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_TmHfMn3V_relaxed.cif,-0.0021202564,-0.0212054489158335,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmHfMn3V_relaxed.cif,-0.1658802,TmHfMn3V,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_U4Ga11Co_relaxed.cif,-0.001097165,-1.1070252730676076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_U4Ga11Co_relaxed.cif,-0.22477466,U4Ga11Co,7.0,4.808846015417836
DiffCSP-gen,formula_TiRh7_relaxed.cif,-0.0033571422,-2.674552297395449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiRh7_relaxed.cif,-0.32373375,TiRh7,12.0,0.0
DiffCSP-gen,formula_Ti4GaNi3_relaxed.cif,-0.0004883334,-0.1682825569533013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti4GaNi3_relaxed.cif,-0.4207714,Ti4GaNi3,9.625,1.7275343701356567
DiffCSP-gen,formula_Tm2Mg3H5O6_relaxed.cif,0.9990561,-0.28311091376425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tm2Mg3H5O6_relaxed.cif,-2.2979996,Tm2Mg3H5O6,2.5625,1.7666617531378213
DiffCSP-gen,formula_Ti2Cr4Fe2B9Rh2_relaxed.cif,-0.0003349334,-0.9403680318728688,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Ti2Cr4Fe2B9Rh2_relaxed.cif,-0.58964187,Ti2Cr4Fe2B9Rh2,4.0,2.752988806446741
DiffCSP-gen,formula_Tb2Si4Ni7_relaxed.cif,-0.00025796518,-1.388185568914092e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_Tb2Si4Ni7_relaxed.cif,-0.69817734,Tb2Si4Ni7,5.230769230769231,1.716608738801646
DiffCSP-gen,formula_TiClO_relaxed.cif,0.0016523674,-2.1415177627031654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TiClO_relaxed.cif,-2.7112103,TiClO,3.3333333333333335,0.9428090415820634
DiffCSP-gen,formula_TaAl12CuSiN_relaxed.cif,0.0012713969,-1.530838078630462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAl12CuSiN_relaxed.cif,-0.22430539,TaAl12CuSiN,9.125,3.887077951366553
DiffCSP-gen,formula_TmVO3_relaxed.cif,0.99938273,-1.465844480714326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmVO3_relaxed.cif,-3.3438787,TmVO3,3.6,1.4966629547095767
DiffCSP-gen,formula_TmScInRu_relaxed.cif,-0.00033269823,2.1295736603582122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TmScInRu_relaxed.cif,-0.43132052,TmScInRu,8.0,0.0
DiffCSP-gen,formula_TaAgO3_relaxed.cif,0.99909925,-0.7242535532751954,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part1/formula_TaAgO3_relaxed.cif,-2.4266062,TaAgO3,3.0,1.5491933384829668
DiffCSP-gen,formula_Cs(BO3)2_relaxed.cif,0.9997792,-0.3438603910142545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs(BO3)2_relaxed.cif,-1.9341882,Cs(BO3)2,2.0555555555555554,0.7049209744694178
DiffCSP-gen,formula_Cd7O9_relaxed.cif,0.86887455,-0.7652539911540014,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd7O9_relaxed.cif,-1.1278468,Cd7O9,4.75,0.82915619758885
DiffCSP-gen,formula_Ce(CuGe)2_relaxed.cif,0.0001273565,-8.984964067637123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(CuGe)2_relaxed.cif,-0.49207625,Ce(CuGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_Bi(H5O4)2_relaxed.cif,0.99830914,-1.2343802108806308,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi(H5O4)2_relaxed.cif,-1.2499721,Bi(H5O4)2,1.3157894736842106,0.5668594533825794
DiffCSP-gen,formula_BiPb_relaxed.cif,0.0006073266,-2.7323972086391453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiPb_relaxed.cif,-0.010317221,BiPb,6.0,0.0
DiffCSP-gen,formula_CdAg_relaxed.cif,-0.0020951293,-0.4288358554972989,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdAg_relaxed.cif,-0.029345542,CdAg,8.0,0.0
DiffCSP-gen,formula_CdNiH3_relaxed.cif,-0.0029909573,-4.678197166791628,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdNiH3_relaxed.cif,-0.100349344,CdNiH3,4.8,3.919183588453085
DiffCSP-gen,formula_Cs2AsH6Br_relaxed.cif,0.99901474,-0.2218145104752206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2AsH6Br_relaxed.cif,-0.46953347,Cs2AsH6Br,3.2,2.3151673805580453
DiffCSP-gen,formula_CeAsI8_relaxed.cif,0.9985018,-0.7970489975311028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAsI8_relaxed.cif,-0.9897784,CeAsI8,2.1,1.374772708486752
DiffCSP-gen,formula_Co2Pt2SeS7_relaxed.cif,-0.0013244934,-0.0288746010568787,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2Pt2SeS7_relaxed.cif,-0.6171247,Co2Pt2SeS7,3.75,1.7380544678845176
DiffCSP-gen,formula_CBr3_relaxed.cif,0.9985528,-0.3264076981108388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CBr3_relaxed.cif,-0.052621692,CBr3,1.5,0.8660254037844386
DiffCSP-gen,formula_Ce2YIn(SnAu)2_relaxed.cif,0.0007130429,-0.3803468662249185,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2YIn(SnAu)2_relaxed.cif,-0.6520498,Ce2YIn(SnAu)2,12.0,0.0
DiffCSP-gen,formula_CeCuSiRu3_relaxed.cif,-0.0012307242,-1.154410197417685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeCuSiRu3_relaxed.cif,-0.4239845,CeCuSiRu3,7.0,2.23606797749979
DiffCSP-gen,formula_Ce11Pd4_relaxed.cif,-0.00014970079,-0.1745833764776036,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce11Pd4_relaxed.cif,-0.29846102,Ce11Pd4,3.533333333333333,1.3597385369580761
DiffCSP-gen,formula_CaMg2_relaxed.cif,-0.0016153455,-0.2689460211689664,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMg2_relaxed.cif,-0.03556472,CaMg2,8.666666666666666,0.9428090415820634
DiffCSP-gen,formula_CeSi3Ag4_relaxed.cif,4.81233e-05,-0.7673254870384549,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSi3Ag4_relaxed.cif,-0.1955244,CeSi3Ag4,5.25,4.205650960315181
DiffCSP-gen,formula_CeTlSe2_relaxed.cif,0.99878633,-6.039333069512293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeTlSe2_relaxed.cif,-1.4571646,CeTlSe2,4.5,1.5
DiffCSP-gen,formula_CeMg3ZrU2SnS12_relaxed.cif,-0.00033769011,-0.5409540326473032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMg3ZrU2SnS12_relaxed.cif,-1.6784526,CeMg3ZrU2SnS12,4.0,1.6431676725154984
DiffCSP-gen,formula_CeB2Rh2C_relaxed.cif,0.00013098866,-1.2838612335174305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeB2Rh2C_relaxed.cif,-0.5974838,CeB2Rh2C,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_Cs2GaO4_relaxed.cif,0.99801636,-0.0891615611460666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2GaO4_relaxed.cif,-1.6355684,Cs2GaO4,1.8571428571428572,1.1248582677159729
DiffCSP-gen,formula_CdTeBr_relaxed.cif,0.996969,-0.0743257181865253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdTeBr_relaxed.cif,-0.69342816,CdTeBr,2.9166666666666665,0.8620067027323833
DiffCSP-gen,formula_Cd7CuSe8_relaxed.cif,0.9985411,-0.2571826445852906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd7CuSe8_relaxed.cif,-0.53097034,Cd7CuSe8,3.625,1.4947825928876748
DiffCSP-gen,formula_Co7Sn2Ge_relaxed.cif,0.00043997914,-0.0480126107574819,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co7Sn2Ge_relaxed.cif,0.097201765,Co7Sn2Ge,4.7,2.147091055358389
DiffCSP-gen,formula_CrGe2BrO8_relaxed.cif,0.9965737,-1.2024468167911178,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrGe2BrO8_relaxed.cif,-1.3471706,CrGe2BrO8,2.5,0.9574271077563381
DiffCSP-gen,formula_CaCdCuPt_relaxed.cif,-0.0016524084,-1.128144708431229,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCdCuPt_relaxed.cif,-0.39352667,CaCdCuPt,8.0,0.0
DiffCSP-gen,formula_Cr3(S2Cl)2_relaxed.cif,-0.001422286,-0.0736530350426404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr3(S2Cl)2_relaxed.cif,-1.1611965,Cr3(S2Cl)2,3.3333333333333335,1.3333333333333333
DiffCSP-gen,formula_Ce2Tl4Ag3_relaxed.cif,0.00010968,-0.6166103064099432,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Tl4Ag3_relaxed.cif,-0.116890594,Ce2Tl4Ag3,5.555555555555555,3.5935470286213844
DiffCSP-gen,formula_Ca2LaGe4PdO12_relaxed.cif,0.99785244,-0.1339375331040018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2LaGe4PdO12_relaxed.cif,-2.514578,Ca2LaGe4PdO12,2.6,1.6852299546352718
DiffCSP-gen,formula_CaUCl6_relaxed.cif,0.99980724,-1.302668175130823e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaUCl6_relaxed.cif,-2.4253864,CaUCl6,3.25,1.920286436967152
DiffCSP-gen,formula_Cr3Ni5_relaxed.cif,0.00071179867,-0.0995510799373726,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr3Ni5_relaxed.cif,0.040826246,Cr3Ni5,12.0,0.0
DiffCSP-gen,formula_Cd7Mo(O4F)2_relaxed.cif,0.9997364,-0.0644870577136603,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd7Mo(O4F)2_relaxed.cif,-1.6660893,Cd7Mo(O4F)2,3.5,1.2133516482134197
DiffCSP-gen,formula_CePd5_relaxed.cif,-0.0005579889,-1.0565726161400529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePd5_relaxed.cif,-0.65474,CePd5,12.0,0.0
DiffCSP-gen,formula_Cd4HgGeAuS7_relaxed.cif,0.99829125,-0.0843146778022575,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd4HgGeAuS7_relaxed.cif,-0.7491939,Cd4HgGeAuS7,2.857142857142857,0.8329931278350429
DiffCSP-gen,formula_Bi7S9_relaxed.cif,0.9955698,-1.25016900733634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi7S9_relaxed.cif,-0.63314754,Bi7S9,3.75,1.346291201783626
DiffCSP-gen,formula_Ce10(GaRh)3_relaxed.cif,-0.0004523322,-0.0173368533436716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce10(GaRh)3_relaxed.cif,-0.4955864,Ce10(GaRh)3,3.0,1.9364916731037085
DiffCSP-gen,formula_CaMnCoNi3SnO9_relaxed.cif,0.9996234,-0.2778767766091938,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMnCoNi3SnO9_relaxed.cif,-1.6167892,CaMnCoNi3SnO9,3.3125,1.1575161985907585
DiffCSP-gen,formula_Bi2Rh_relaxed.cif,-0.00076625496,-4.290054154779399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi2Rh_relaxed.cif,-0.11645797,Bi2Rh,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_BiP_relaxed.cif,-0.0007835068,-6.40326510492083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiP_relaxed.cif,0.40165356,BiP,6.0,0.0
DiffCSP-gen,formula_CaAl3S8_relaxed.cif,0.99987566,-0.541812495713943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAl3S8_relaxed.cif,-1.4289626,CaAl3S8,2.75,1.3616778865306827
DiffCSP-gen,formula_CeAgSeS_relaxed.cif,0.9346868,-0.1337446584816606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAgSeS_relaxed.cif,-1.43818,CeAgSeS,3.5,1.6583123951777
DiffCSP-gen,formula_CeNbSnAs2Pt11_relaxed.cif,-0.00028360263,-0.1519554818532,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNbSnAs2Pt11_relaxed.cif,-0.5858536,CeNbSnAs2Pt11,5.9375,2.838766237293941
DiffCSP-gen,formula_Cd3I7_relaxed.cif,0.99815834,-2.156253133830244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3I7_relaxed.cif,-0.5454229,Cd3I7,4.8,2.749545416973504
DiffCSP-gen,formula_CaMg2Cd_relaxed.cif,-0.0005956292,-1.3296544438544002,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMg2Cd_relaxed.cif,-0.14981326,CaMg2Cd,12.0,0.0
DiffCSP-gen,formula_CaDyAl6Cd2Ge7Au_relaxed.cif,0.00021769106,-0.6309139983197876,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaDyAl6Cd2Ge7Au_relaxed.cif,-0.22509319,CaDyAl6Cd2Ge7Au,5.944444444444445,2.5270145367875907
DiffCSP-gen,formula_Cr_relaxed.cif,-8.936971e-06,-1.576547844109889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr_relaxed.cif,0.080357626,Cr,8.0,0.0
DiffCSP-gen,formula_Cd3SeI4_relaxed.cif,0.9980048,-0.0854088821889847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3SeI4_relaxed.cif,-0.6742666,Cd3SeI4,3.0,1.0
DiffCSP-gen,formula_CoTcAs_relaxed.cif,0.000103544444,-0.3368410793435404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoTcAs_relaxed.cif,0.17512125,CoTcAs,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_CoGe15_relaxed.cif,-0.00016444176,-0.108829804508465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoGe15_relaxed.cif,0.08516793,CoGe15,5.0625,1.5599979967935855
DiffCSP-gen,formula_CeYOsRu_relaxed.cif,0.0001765415,-6.342762719148351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeYOsRu_relaxed.cif,-0.29643646,CeYOsRu,8.0,0.0
DiffCSP-gen,formula_CaMg4Fe2O9_relaxed.cif,0.9985086,-0.1277494667952989,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMg4Fe2O9_relaxed.cif,-2.388734,CaMg4Fe2O9,3.75,1.5612494995995996
DiffCSP-gen,formula_Ca9Sn5_relaxed.cif,-0.00063187256,-8.7410188925334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca9Sn5_relaxed.cif,-0.6333021,Ca9Sn5,6.285714285714286,1.1605769149479943
DiffCSP-gen,formula_Ca2Te2PdO8_relaxed.cif,1.0001936,-0.5576649354177684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Te2PdO8_relaxed.cif,-2.067348,Ca2Te2PdO8,2.769230769230769,1.7608497141937842
DiffCSP-gen,formula_CeZr_relaxed.cif,-0.0007939562,-0.5770034766835582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZr_relaxed.cif,0.118967175,CeZr,12.0,0.0
DiffCSP-gen,formula_CeAg5HgSe7_relaxed.cif,0.9997996,-0.5154621719861976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAg5HgSe7_relaxed.cif,-0.59420896,CeAg5HgSe7,3.7857142857142856,1.4232042032265197
DiffCSP-gen,formula_CaPd_relaxed.cif,-0.0021794103,-6.248568420417679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPd_relaxed.cif,-0.6923286,CaPd,8.0,0.0
DiffCSP-gen,formula_Cd4I9_relaxed.cif,0.99827194,-2.474810135351969,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd4I9_relaxed.cif,-0.5333533,Cd4I9,4.846153846153846,2.7692307692307696
DiffCSP-gen,formula_Cs_relaxed.cif,-0.0038254708,-0.0367915031416358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs_relaxed.cif,0.12890503,Cs,10.0,0.0
DiffCSP-gen,formula_Co2Cu3Si2O7_relaxed.cif,0.026900576,-0.1794559574518986,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2Cu3Si2O7_relaxed.cif,-1.740572,Co2Cu3Si2O7,2.0,1.1952286093343936
DiffCSP-gen,formula_CaCu2AsO5_relaxed.cif,0.0011710674,-0.0905073117376376,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCu2AsO5_relaxed.cif,-1.8184121,CaCu2AsO5,2.5555555555555554,1.7069212773041351
DiffCSP-gen,formula_Ca(SiIr)2_relaxed.cif,0.00017759204,-1.2346808546458208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(SiIr)2_relaxed.cif,-0.912707,Ca(SiIr)2,6.8,4.621688003316537
DiffCSP-gen,formula_CdBi3(PO6)2_relaxed.cif,1.000378,-0.2826106905826621,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdBi3(PO6)2_relaxed.cif,-1.9212368,CdBi3(PO6)2,2.2777777777777777,1.3664859862498715
DiffCSP-gen,formula_Ce2InAu2_relaxed.cif,0.000611525,-0.6468423950702407,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2InAu2_relaxed.cif,-0.6267254,Ce2InAu2,6.8,1.9390719429665317
DiffCSP-gen,formula_Ce2YCu(SeO2)3_relaxed.cif,0.00047377124,-1.5146114166002074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2YCu(SeO2)3_relaxed.cif,-2.515,Ce2YCu(SeO2)3,3.1538461538461537,2.0322838174804474
DiffCSP-gen,formula_CeZr6BI12_relaxed.cif,0.9979241,-0.015076087608749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZr6BI12_relaxed.cif,-1.1838938,CeZr6BI12,2.55,1.4654350889752847
DiffCSP-gen,formula_CePPd2_relaxed.cif,-5.3741038e-05,-1.2156921737517473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePPd2_relaxed.cif,-1.0043514,CePPd2,4.75,1.7853571071357126
DiffCSP-gen,formula_CaEuPt2_relaxed.cif,-0.0010979138,-6.139619726858013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaEuPt2_relaxed.cif,-1.057401,CaEuPt2,8.0,0.0
DiffCSP-gen,formula_Cr2FeCu2GeS8_relaxed.cif,-0.00015953928,-0.8330940924858896,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2FeCu2GeS8_relaxed.cif,-0.75700593,Cr2FeCu2GeS8,4.285714285714286,0.9583148474999098
DiffCSP-gen,formula_Bi8Se11Cl_relaxed.cif,0.9990442,-0.9600370071076344,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi8Se11Cl_relaxed.cif,-0.5745432,Bi8Se11Cl,3.55,1.2031209415515964
DiffCSP-gen,formula_Ce(CoSi)2_relaxed.cif,0.00038648024,-9.519923077834733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(CoSi)2_relaxed.cif,-0.78718805,Ce(CoSi)2,6.4,4.800000000000001
DiffCSP-gen,formula_CrFe3CuSbS6NCl5_relaxed.cif,-0.00040924177,-1.4934450996474251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrFe3CuSbS6NCl5_relaxed.cif,-0.90902483,CrFe3CuSbS6NCl5,2.6666666666666665,1.4907119849998598
DiffCSP-gen,formula_BiSeO3_relaxed.cif,1.0002775,-0.752473433577448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiSeO3_relaxed.cif,-1.4221836,BiSeO3,1.8,1.1661903789690602
DiffCSP-gen,formula_Ce3NdIn4NiSn3_relaxed.cif,0.00056440383,-0.0113952583072871,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3NdIn4NiSn3_relaxed.cif,-0.53251284,Ce3NdIn4NiSn3,4.166666666666667,2.823512391016236
DiffCSP-gen,formula_Cd9Au_relaxed.cif,-0.002224587,-0.0134025630269668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd9Au_relaxed.cif,-0.06125635,Cd9Au,9.25,1.7571283390805579
DiffCSP-gen,formula_CePrGa9Ni_relaxed.cif,-0.0015444756,-1.037773326849311e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePrGa9Ni_relaxed.cif,-0.50040555,CePrGa9Ni,5.833333333333333,3.3374973990834644
DiffCSP-gen,formula_Co3NiPb4_relaxed.cif,-0.0005944297,-5.198129699507908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3NiPb4_relaxed.cif,0.3525875,Co3NiPb4,7.0,1.0
DiffCSP-gen,formula_CrSn9_relaxed.cif,0.00069160387,-0.4086353527534686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrSn9_relaxed.cif,0.08479752,CrSn9,4.4,3.9293765408777004
DiffCSP-gen,formula_Cs2H3(SeO4)3_relaxed.cif,1.0003165,-1.2059400012594372,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2H3(SeO4)3_relaxed.cif,-1.4275281,Cs2H3(SeO4)3,1.85,1.5256146302392357
DiffCSP-gen,formula_CaS_relaxed.cif,0.9987308,-1.0772525274925172e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaS_relaxed.cif,-2.3266728,CaS,6.0,0.0
DiffCSP-gen,formula_Ce3CuSb6_relaxed.cif,0.00056308135,-0.0146629881396798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3CuSb6_relaxed.cif,-0.8450304,Ce3CuSb6,4.4,2.5377155080899043
DiffCSP-gen,formula_CeV3Ga7Ni3Sn2B3S_relaxed.cif,-0.00093866885,-0.5482152045722949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeV3Ga7Ni3Sn2B3S_relaxed.cif,-0.45226932,CeV3Ga7Ni3Sn2B3S,3.95,1.8834808201837363
DiffCSP-gen,formula_Ce2SmTeS2_relaxed.cif,-0.00063241273,-0.0481725062131743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2SmTeS2_relaxed.cif,-2.0150666,Ce2SmTeS2,5.5,1.118033988749895
DiffCSP-gen,formula_CaLa8O11_relaxed.cif,0.9982177,-0.0985119463320909,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaLa8O11_relaxed.cif,-3.5684786,CaLa8O11,3.75,0.82915619758885
DiffCSP-gen,formula_Cr(CuSe6)2_relaxed.cif,0.005079966,-0.9248877964750126,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr(CuSe6)2_relaxed.cif,-0.43830368,Cr(CuSe6)2,3.0,1.1547005383792515
DiffCSP-gen,formula_CaNd_relaxed.cif,-0.00067891926,-4.551682799297463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaNd_relaxed.cif,0.017627895,CaNd,12.0,0.0
DiffCSP-gen,formula_Ca4Fe3_relaxed.cif,-0.0011667758,-0.8587122467426996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4Fe3_relaxed.cif,0.5690361,Ca4Fe3,3.5714285714285716,1.3997084244475304
DiffCSP-gen,formula_Ca2MnO4_relaxed.cif,-0.0011145733,-5.264208537752512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2MnO4_relaxed.cif,-2.7275531,Ca2MnO4,2.0,1.6903085094570331
DiffCSP-gen,formula_CeTlF3_relaxed.cif,0.9990901,-2.4604927809614465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeTlF3_relaxed.cif,-3.2470248,CeTlF3,4.8,3.919183588453085
DiffCSP-gen,formula_CaGdCu7O9_relaxed.cif,-0.0015700161,-0.0500535245560146,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaGdCu7O9_relaxed.cif,-1.5499299,CaGdCu7O9,3.2222222222222223,0.9162456945817024
DiffCSP-gen,formula_CoAs2H6O11_relaxed.cif,0.9984839,-0.7881354498490457,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoAs2H6O11_relaxed.cif,-1.3196994,CoAs2H6O11,1.7,1.1874342087037917
DiffCSP-gen,formula_CaTiO3_relaxed.cif,1.0001998,-1.4558859700114872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaTiO3_relaxed.cif,-3.524374,CaTiO3,2.75,1.5771810295587503
DiffCSP-gen,formula_Ca(SiNi)2_relaxed.cif,0.0003728494,-1.0927973261146805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(SiNi)2_relaxed.cif,-0.6503926,Ca(SiNi)2,6.8,4.621688003316537
DiffCSP-gen,formula_CePr2Cd3O8_relaxed.cif,0.9959874,-0.361901302879481,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePr2Cd3O8_relaxed.cif,-2.6810768,CePr2Cd3O8,3.357142857142857,1.5859716650838942
DiffCSP-gen,formula_Be3O2F5_relaxed.cif,0.99990857,-1.418929575109109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Be3O2F5_relaxed.cif,-2.9376776,Be3O2F5,2.0,0.7745966692414834
DiffCSP-gen,formula_CeHoTiN_relaxed.cif,-0.0022387914,-0.050156116684042,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeHoTiN_relaxed.cif,-0.8871707,CeHoTiN,3.25,1.479019945774904
DiffCSP-gen,formula_CaGd3Mn2Cr2O12_relaxed.cif,0.9999914,-0.0326053957843571,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaGd3Mn2Cr2O12_relaxed.cif,-2.9992414,CaGd3Mn2Cr2O12,3.5,1.8841443681416772
DiffCSP-gen,formula_CaCu3(GeO3)4_relaxed.cif,0.99654126,-4.377385570207511e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCu3(GeO3)4_relaxed.cif,-1.8580503,CaCu3(GeO3)4,4.2,2.1354156504062622
DiffCSP-gen,formula_CrPt2_relaxed.cif,-0.00087270886,-3.1954166561232466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrPt2_relaxed.cif,-0.26776028,CrPt2,12.0,0.0
DiffCSP-gen,formula_Ce3In5_relaxed.cif,0.00044406205,-1.1747721316361288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3In5_relaxed.cif,-0.37280965,Ce3In5,12.0,0.0
DiffCSP-gen,formula_CoPd15_relaxed.cif,3.8698316e-05,-9.041008694741213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoPd15_relaxed.cif,-0.00973098,CoPd15,10.1875,2.7436005084559962
DiffCSP-gen,formula_Cr2AgMoO8_relaxed.cif,1.0001415,-0.1681378758386485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2AgMoO8_relaxed.cif,-1.5970023,Cr2AgMoO8,2.1666666666666665,1.5723301886761007
DiffCSP-gen,formula_Cr2Si2O7_relaxed.cif,1.0000377,-2.979512064009368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2Si2O7_relaxed.cif,-2.7522783,Cr2Si2O7,2.5454545454545454,1.9708621262435273
DiffCSP-gen,formula_Cs(H3O)2_relaxed.cif,0.99817395,-0.1422750374852198,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs(H3O)2_relaxed.cif,-0.96567476,Cs(H3O)2,1.5555555555555556,0.9558139185602919
DiffCSP-gen,formula_CeSmHg2_relaxed.cif,-0.0020538606,-5.5301372791132624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSmHg2_relaxed.cif,-0.389695,CeSmHg2,8.0,0.0
DiffCSP-gen,formula_CaAl2Tl5SbPd_relaxed.cif,-0.0010695457,-0.4676916048587361,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAl2Tl5SbPd_relaxed.cif,-0.20687895,CaAl2Tl5SbPd,5.2,2.1354156504062622
DiffCSP-gen,formula_CeAl4Si2Au_relaxed.cif,0.0005097948,-1.9758737840632288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAl4Si2Au_relaxed.cif,-0.39133686,CeAl4Si2Au,6.25,3.191786333700926
DiffCSP-gen,formula_Ca4Ti3MnO10_relaxed.cif,0.9982778,-4.959945843963089,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4Ti3MnO10_relaxed.cif,-3.2439415,Ca4Ti3MnO10,3.5555555555555554,1.5355861067872503
DiffCSP-gen,formula_CrSnTe3_relaxed.cif,-0.0001892522,-0.1631353717847162,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrSnTe3_relaxed.cif,-0.5545374,CrSnTe3,4.2,1.1661903789690602
DiffCSP-gen,formula_Ca2HoCuGe10_relaxed.cif,-0.0013520941,-0.0551865225365802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2HoCuGe10_relaxed.cif,-0.32629505,Ca2HoCuGe10,4.928571428571429,2.462991378509524
DiffCSP-gen,formula_CoSn2Sb2Ru_relaxed.cif,0.0017895848,-4.043011990437505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoSn2Sb2Ru_relaxed.cif,-0.23625682,CoSn2Sb2Ru,4.0,1.4142135623730951
DiffCSP-gen,formula_Cr2FeAg5Se3O7_relaxed.cif,0.9973569,-0.7092443474276052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2FeAg5Se3O7_relaxed.cif,-0.98429537,Cr2FeAg5Se3O7,2.3333333333333335,1.2018504251546631
DiffCSP-gen,formula_Cs2CrInF6_relaxed.cif,1.0011215,-1.068802123764053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2CrInF6_relaxed.cif,-2.8585753,Cs2CrInF6,4.2,4.354308211415448
DiffCSP-gen,formula_CeUCu4_relaxed.cif,-0.00071226805,-0.941443372425252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeUCu4_relaxed.cif,-0.012534946,CeUCu4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CeMgNi_relaxed.cif,0.00034986064,2.299061101942074e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgNi_relaxed.cif,-0.28295335,CeMgNi,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_CrB11Ru6_relaxed.cif,-0.0015277453,-3.933940220077311,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrB11Ru6_relaxed.cif,-0.27664274,CrB11Ru6,5.0,3.39934634239519
DiffCSP-gen,formula_CeMnGe_relaxed.cif,-0.0014267378,-1.1500334607843056e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMnGe_relaxed.cif,-0.52859324,CeMnGe,2.0,1.4142135623730951
DiffCSP-gen,formula_Bi5I12_relaxed.cif,0.9996364,-0.222079080351338,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi5I12_relaxed.cif,-0.4192257,Bi5I12,2.6470588235294117,1.3258150199511347
DiffCSP-gen,formula_Cd3I4_relaxed.cif,0.57554734,-0.5257665677489041,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3I4_relaxed.cif,-0.76034117,Cd3I4,4.0,3.3806170189140663
DiffCSP-gen,formula_CeHfThZrAgSb7_relaxed.cif,-0.00070917234,-0.0782406298703747,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeHfThZrAgSb7_relaxed.cif,-0.6776786,CeHfThZrAgSb7,6.166666666666667,1.7240134054647667
DiffCSP-gen,formula_Ca3Ge4_relaxed.cif,-0.0007340461,-0.2668426560877597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Ge4_relaxed.cif,-0.60745895,Ca3Ge4,5.142857142857143,3.440455593940656
DiffCSP-gen,formula_CrFe2Rh_relaxed.cif,0.00019869208,4.360325269523288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrFe2Rh_relaxed.cif,-0.03976269,CrFe2Rh,12.0,0.0
DiffCSP-gen,formula_CaPt_relaxed.cif,-0.001906842,-1.038426136549495e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPt_relaxed.cif,-0.9370297,CaPt,4.5,2.5
DiffCSP-gen,formula_CeInAu_relaxed.cif,0.0009663254,-1.286803061860594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeInAu_relaxed.cif,-0.5940053,CeInAu,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Cd7Os2N11_relaxed.cif,-0.0004044436,-1.1465799784020236,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd7Os2N11_relaxed.cif,-0.02191466,Cd7Os2N11,2.4,2.0591260281973995
DiffCSP-gen,formula_CeTi4Si3_relaxed.cif,0.00026272982,-3.2068719121626565,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeTi4Si3_relaxed.cif,-0.66724956,CeTi4Si3,8.5,2.958039891549808
DiffCSP-gen,formula_BeFeO2_relaxed.cif,0.9996996,-0.4127771591797171,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeFeO2_relaxed.cif,-2.2153745,BeFeO2,2.25,0.82915619758885
DiffCSP-gen,formula_CrPd3S8_relaxed.cif,0.005795885,-0.3115860904784699,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrPd3S8_relaxed.cif,-0.6812372,CrPd3S8,3.0833333333333335,1.6562172428626494
DiffCSP-gen,formula_Cs2B4H2N3O5_relaxed.cif,0.9992845,-0.9132926764036162,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2B4H2N3O5_relaxed.cif,-1.7980614,Cs2B4H2N3O5,1.9375,0.8267972847076845
DiffCSP-gen,formula_CeNiBiO4_relaxed.cif,-0.00067598,-3.148348960497874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNiBiO4_relaxed.cif,-2.1750836,CeNiBiO4,3.2857142857142856,1.6659862556700857
DiffCSP-gen,formula_CaPmCdSb_relaxed.cif,-0.0019159764,-1.4191114971129328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPmCdSb_relaxed.cif,-0.77389455,CaPmCdSb,8.0,0.0
DiffCSP-gen,formula_Ca2FeO4_relaxed.cif,-0.00077909976,-3.406247419232637,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2FeO4_relaxed.cif,-2.5510924,Ca2FeO4,2.0,1.6903085094570331
DiffCSP-gen,formula_Ca2Cu2GePtC2_relaxed.cif,-0.0008340925,-4.10064848629868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Cu2GePtC2_relaxed.cif,-0.23695727,Ca2Cu2GePtC2,2.0,1.224744871391589
DiffCSP-gen,formula_CdCu5Br8_relaxed.cif,0.9998559,-0.0410901267712696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdCu5Br8_relaxed.cif,-0.5794999,CdCu5Br8,3.4285714285714284,0.49487165930539356
DiffCSP-gen,formula_CrAg7S8_relaxed.cif,1.0001744,-0.0320308402908905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrAg7S8_relaxed.cif,-0.37091857,CrAg7S8,3.5625,1.539835624344365
DiffCSP-gen,formula_CeSe2_relaxed.cif,0.0023709387,-0.0651494726709894,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSe2_relaxed.cif,-2.0349338,CeSe2,4.583333333333333,1.3202482931462383
DiffCSP-gen,formula_CaAlCuNi3_relaxed.cif,-0.00039349124,-9.395997436445677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAlCuNi3_relaxed.cif,-0.36704642,CaAlCuNi3,9.0,4.123105625617661
DiffCSP-gen,formula_CeYCuReSe8_relaxed.cif,1.001862,-0.1614559814894831,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeYCuReSe8_relaxed.cif,-0.8737644,CeYCuReSe8,3.3333333333333335,2.8087165910587855
DiffCSP-gen,formula_Ca3Si(HO2)4_relaxed.cif,0.99960613,-0.0647334200361188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Si(HO2)4_relaxed.cif,-2.5022552,Ca3Si(HO2)4,2.125,1.996089927833914
DiffCSP-gen,formula_Be5Fe_relaxed.cif,-0.0019195229,-4.204379002896446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Be5Fe_relaxed.cif,-0.1931878,Be5Fe,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CoMoAs2_relaxed.cif,0.00058431923,-8.453312700703215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoMoAs2_relaxed.cif,-0.30812126,CoMoAs2,6.0,0.0
DiffCSP-gen,formula_CeScGe_relaxed.cif,-0.0010675788,-1.1053038137314029,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeScGe_relaxed.cif,-0.65708715,CeScGe,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_CaI4_relaxed.cif,1.0019773,-0.0453838741983453,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaI4_relaxed.cif,-1.0115775,CaI4,2.4,1.8547236990991407
DiffCSP-gen,formula_Co3Cl3O2_relaxed.cif,0.99952996,-1.078467530608451,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3Cl3O2_relaxed.cif,-1.2510501,Co3Cl3O2,2.75,0.82915619758885
DiffCSP-gen,formula_Cd3AsO6_relaxed.cif,0.99883235,-0.6269279308427891,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3AsO6_relaxed.cif,-1.4911717,Cd3AsO6,3.2,1.7776388834631178
DiffCSP-gen,formula_Cd13Si5_relaxed.cif,-0.0006577112,-0.0059123602898365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd13Si5_relaxed.cif,0.13610664,Cd13Si5,4.722222222222222,2.0495407495218574
DiffCSP-gen,formula_Cd(In2S3)2_relaxed.cif,0.9989265,-0.2517493423186007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd(In2S3)2_relaxed.cif,-0.8851285,Cd(In2S3)2,3.272727272727273,0.8624393618641034
DiffCSP-gen,formula_Cs2GdHgCl6_relaxed.cif,-0.00020531565,-1.2978407201188016,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2GdHgCl6_relaxed.cif,-2.278235,Cs2GdHgCl6,4.8,3.919183588453085
DiffCSP-gen,formula_Bi2C5O13_relaxed.cif,0.99985814,-1.2374893638437532,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi2C5O13_relaxed.cif,-1.7096322,Bi2C5O13,1.75,1.0428326807307104
DiffCSP-gen,formula_BeFeCoPd_relaxed.cif,-0.0010229498,-1.1793656108664312,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeFeCoPd_relaxed.cif,-0.10913582,BeFeCoPd,8.0,0.0
DiffCSP-gen,formula_Cr2Fe2H_relaxed.cif,-0.0014659353,-1.8892422055406588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2Fe2H_relaxed.cif,0.07496025,Cr2Fe2H,4.0,2.756809750418044
DiffCSP-gen,formula_CeMgAl4_relaxed.cif,0.0008169897,-0.0940697931358278,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgAl4_relaxed.cif,-0.35141218,CeMgAl4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Ca2Ga3O7_relaxed.cif,0.9995959,-0.1496852424198065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Ga3O7_relaxed.cif,-2.6571639,Ca2Ga3O7,3.0,1.4142135623730951
DiffCSP-gen,formula_CeMgRh2_relaxed.cif,-0.00093309954,-6.719908398053267e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgRh2_relaxed.cif,-0.67794037,CeMgRh2,8.0,0.0
DiffCSP-gen,formula_CePmHg2_relaxed.cif,-0.001903683,-4.557693047798279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePmHg2_relaxed.cif,-0.40063906,CePmHg2,8.0,0.0
DiffCSP-gen,formula_CaAl2Pd_relaxed.cif,-0.0009617768,-1.52539857389312e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAl2Pd_relaxed.cif,-0.65925133,CaAl2Pd,4.25,1.0897247358851685
DiffCSP-gen,formula_CeNp(Cd2Sn)2_relaxed.cif,0.0010642186,-1.4955186264349573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNp(Cd2Sn)2_relaxed.cif,-0.18182914,CeNp(Cd2Sn)2,12.0,0.0
DiffCSP-gen,formula_Cs2EuHgBr6_relaxed.cif,1.0021513,-8.084372534354628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2EuHgBr6_relaxed.cif,-1.644389,Cs2EuHgBr6,4.0,2.5298221281347035
DiffCSP-gen,formula_CdPb2AuO5_relaxed.cif,0.9957169,-0.1490679038677629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdPb2AuO5_relaxed.cif,-1.2091902,CdPb2AuO5,2.6666666666666665,1.5634719199411433
DiffCSP-gen,formula_Br2Cl3O2F13_relaxed.cif,1.0007755,-0.2322370006317088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Br2Cl3O2F13_relaxed.cif,-1.0286447,Br2Cl3O2F13,1.2,0.5099019513592785
DiffCSP-gen,formula_Cd3Br5_relaxed.cif,0.99785936,-1.2202183529524174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3Br5_relaxed.cif,-0.84152997,Cd3Br5,4.5,1.224744871391589
DiffCSP-gen,formula_Ca2GaGe4Ru3_relaxed.cif,-0.00059153885,-0.0522107791750903,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2GaGe4Ru3_relaxed.cif,-0.4682414,Ca2GaGe4Ru3,5.4,2.4166091947189146
DiffCSP-gen,formula_CaPtPb_relaxed.cif,-0.0009823106,-0.5784610131043542,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPtPb_relaxed.cif,-0.69307923,CaPtPb,6.0,4.242640687119285
DiffCSP-gen,formula_Ca2Mg3Cd2Fe2O11_relaxed.cif,0.9971143,-0.0589701112152936,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Mg3Cd2Fe2O11_relaxed.cif,-2.177325,Ca2Mg3Cd2Fe2O11,3.3,1.5842979517754858
DiffCSP-gen,formula_Cr(BiO3)2_relaxed.cif,1.0005081,-3.45175028570694,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr(BiO3)2_relaxed.cif,-1.6641662,Cr(BiO3)2,1.3333333333333333,0.9428090415820635
DiffCSP-gen,formula_Ce3Y_relaxed.cif,-0.0003475286,-3.1339040601755075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3Y_relaxed.cif,0.21426448,Ce3Y,12.0,0.0
DiffCSP-gen,formula_CaPmSnPd_relaxed.cif,0.00018613413,-0.0481800472361806,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPmSnPd_relaxed.cif,-0.76833713,CaPmSnPd,7.25,1.920286436967152
DiffCSP-gen,formula_CdBiPdPt_relaxed.cif,-0.0012114495,-0.1772867002160174,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdBiPdPt_relaxed.cif,-0.20516133,CdBiPdPt,12.0,0.0
DiffCSP-gen,formula_CrFe5Co2Si6(IrRh2)2_relaxed.cif,0.0005462244,-1.750884470359843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrFe5Co2Si6(IrRh2)2_relaxed.cif,-0.44655848,CrFe5Co2Si6(IrRh2)2,9.35,2.1277922830953213
DiffCSP-gen,formula_CaSm2Al(GePd)2_relaxed.cif,-0.00010294095,-0.3589754906124193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSm2Al(GePd)2_relaxed.cif,-0.8410814,CaSm2Al(GePd)2,4.75,3.072051431861127
DiffCSP-gen,formula_Cd5(GeO4)3_relaxed.cif,0.99834585,-1.8104860371112352,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd5(GeO4)3_relaxed.cif,-1.6870394,Cd5(GeO4)3,2.7,1.7916472867168918
DiffCSP-gen,formula_CeZn2_relaxed.cif,-0.0010474995,-0.048016818174581,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZn2_relaxed.cif,-0.32050055,CeZn2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_C4OF15_relaxed.cif,1.0009683,-2.1552973741973176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_C4OF15_relaxed.cif,-2.037841,C4OF15,1.6,1.2
DiffCSP-gen,formula_Cd3H5O6_relaxed.cif,0.9991162,-0.6069051187409775,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3H5O6_relaxed.cif,-1.3216355,Cd3H5O6,2.0,1.9639610121239315
DiffCSP-gen,formula_CaGePd_relaxed.cif,-6.031245e-05,-5.839073241027657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaGePd_relaxed.cif,-0.82574236,CaGePd,6.0,4.242640687119285
DiffCSP-gen,formula_CeMgIn3Ag_relaxed.cif,-0.0006127879,-0.0187944268962775,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgIn3Ag_relaxed.cif,-0.209784,CeMgIn3Ag,10.0,3.0550504633038935
DiffCSP-gen,formula_CrHg4GeS8_relaxed.cif,0.99761355,-0.2610021927395095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrHg4GeS8_relaxed.cif,-0.5555345,CrHg4GeS8,2.142857142857143,1.0594569267279519
DiffCSP-gen,formula_Ce(CdAs)2_relaxed.cif,-0.000981614,-1.2278676709175217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(CdAs)2_relaxed.cif,-0.67263854,Ce(CdAs)2,4.4,0.7999999999999999
DiffCSP-gen,formula_CeSeO_relaxed.cif,0.9788461,-0.5420777324665713,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSeO_relaxed.cif,-3.0689619,CeSeO,7.0,4.242640687119285
DiffCSP-gen,formula_Ce3Cd5Sn3TeO5_relaxed.cif,0.0014537275,-1.6121883766150948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3Cd5Sn3TeO5_relaxed.cif,-1.7005683,Ce3Cd5Sn3TeO5,3.2941176470588234,1.7744827210586303
DiffCSP-gen,formula_CaNd3Mn2(NiO6)2_relaxed.cif,0.99564934,-3.330084063162999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaNd3Mn2(NiO6)2_relaxed.cif,-2.611553,CaNd3Mn2(NiO6)2,3.5,1.8841443681416772
DiffCSP-gen,formula_Cd3SiI5_relaxed.cif,0.9978311,-0.4737152819303016,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3SiI5_relaxed.cif,-0.61292803,Cd3SiI5,2.7777777777777777,1.1331154474650633
DiffCSP-gen,formula_CeNiO2_relaxed.cif,0.75211203,-1.19586038297521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNiO2_relaxed.cif,-2.600272,CeNiO2,4.5,0.8660254037844386
DiffCSP-gen,formula_Cl5O14_relaxed.cif,0.99889696,-0.6895393822094021,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cl5O14_relaxed.cif,-0.58134055,Cl5O14,1.4210526315789473,0.6740130776245105
DiffCSP-gen,formula_Ca4CdAu_relaxed.cif,-0.0022743866,-7.920262401063665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4CdAu_relaxed.cif,-0.42672876,Ca4CdAu,7.666666666666667,2.6246692913372702
DiffCSP-gen,formula_Cs(CuS)2_relaxed.cif,0.0022741929,-5.9445826624762594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs(CuS)2_relaxed.cif,-0.8519472,Cs(CuS)2,4.8,1.6000000000000003
DiffCSP-gen,formula_Ce7CoI10_relaxed.cif,-4.3887645e-05,-0.0145177993701288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce7CoI10_relaxed.cif,-1.2623298,Ce7CoI10,3.2777777777777777,1.6933056282364634
DiffCSP-gen,formula_CdInAu2_relaxed.cif,-0.00035245344,-0.7402962887614697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdInAu2_relaxed.cif,-0.18382603,CdInAu2,8.0,0.0
DiffCSP-gen,formula_Ca2CuAg3O5_relaxed.cif,0.00089804456,-4.923610405566826,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2CuAg3O5_relaxed.cif,-1.5162741,Ca2CuAg3O5,2.727272727272727,1.2856486930664501
DiffCSP-gen,formula_CeS2_relaxed.cif,0.9980966,-0.118012603799351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeS2_relaxed.cif,-2.0367725,CeS2,4.0,1.4142135623730951
DiffCSP-gen,formula_CeGa5Pd4_relaxed.cif,-0.00045494735,-0.2004800766866201,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGa5Pd4_relaxed.cif,-0.6687813,CeGa5Pd4,5.55,1.627114009527298
DiffCSP-gen,formula_Cr3H2O9_relaxed.cif,1.0001656,-1.294742313451575,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr3H2O9_relaxed.cif,-1.6193436,Cr3H2O9,1.7142857142857142,1.2205719636167904
DiffCSP-gen,formula_BiIO_relaxed.cif,0.99900055,-0.6838105885781969,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiIO_relaxed.cif,-1.2459625,BiIO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Ce(MgAg)2_relaxed.cif,0.0005851984,-1.988896438206265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(MgAg)2_relaxed.cif,-0.13535087,Ce(MgAg)2,6.8,1.469693845669907
DiffCSP-gen,formula_CeDyZnHg_relaxed.cif,-0.0016991831,-5.13598325318849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeDyZnHg_relaxed.cif,-0.3378772,CeDyZnHg,8.0,0.0
DiffCSP-gen,formula_CrI2_relaxed.cif,0.0026174262,-1.0529648166736325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrI2_relaxed.cif,-0.30423674,CrI2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_Cs2H12C2N3_relaxed.cif,1.0003699,-0.1976385918125065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2H12C2N3_relaxed.cif,-0.35697514,Cs2H12C2N3,1.7894736842105263,1.7038330585514363
DiffCSP-gen,formula_CeInF3_relaxed.cif,1.0002592,-0.1410564512451214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeInF3_relaxed.cif,-3.0870168,CeInF3,3.0,1.5491933384829668
DiffCSP-gen,formula_CeAu_relaxed.cif,-0.00031471625,-0.408032594795698,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAu_relaxed.cif,-0.6101552,CeAu,8.0,0.0
DiffCSP-gen,formula_Ce2CuNi3_relaxed.cif,-1.584366e-05,-7.02277676640973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2CuNi3_relaxed.cif,-0.372428,Ce2CuNi3,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CaMg4_relaxed.cif,-0.0007393956,-0.1159356134823215,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMg4_relaxed.cif,-0.00041235983,CaMg4,10.0,1.0954451150103321
DiffCSP-gen,formula_Ca2Al3GaNi2_relaxed.cif,-0.0014340952,-3.658383120661402e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Al3GaNi2_relaxed.cif,-0.508721,Ca2Al3GaNi2,3.875,1.2686114456365274
DiffCSP-gen,formula_Ce(SiPd)2_relaxed.cif,0.00019311905,-1.0403930433463785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(SiPd)2_relaxed.cif,-0.8726201,Ce(SiPd)2,6.8,4.621688003316537
DiffCSP-gen,formula_CaPmAl2_relaxed.cif,-0.00096583366,-1.0803665010918029,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPmAl2_relaxed.cif,-0.26749435,CaPmAl2,8.0,0.0
DiffCSP-gen,formula_CeHgCl2_relaxed.cif,-0.00222525,-0.8623091904874901,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeHgCl2_relaxed.cif,-1.9316,CeHgCl2,2.25,1.0897247358851685
DiffCSP-gen,formula_Bi3BrO3_relaxed.cif,1.0001068,-0.8809362978893959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi3BrO3_relaxed.cif,-1.4212419,Bi3BrO3,2.7142857142857144,0.5890150893739515
DiffCSP-gen,formula_CeGaCu_relaxed.cif,-0.0004483424,-1.725332113436801,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGaCu_relaxed.cif,-0.4195375,CeGaCu,6.0,4.242640687119285
DiffCSP-gen,formula_CaThHg2_relaxed.cif,-0.0012100227,-4.7545299571483136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaThHg2_relaxed.cif,-0.36559087,CaThHg2,8.0,0.0
DiffCSP-gen,formula_CeNd2SnBi3Sb_relaxed.cif,8.384511e-05,-0.0592405342785597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNd2SnBi3Sb_relaxed.cif,-0.83644676,CeNd2SnBi3Sb,5.75,1.5612494995995996
DiffCSP-gen,formula_CrNiB_relaxed.cif,-0.00071356073,-1.884715966689766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrNiB_relaxed.cif,-0.32936138,CrNiB,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_CeGa3_relaxed.cif,-0.0006257519,-0.9868042448390296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGa3_relaxed.cif,-0.5589689,CeGa3,12.0,0.0
DiffCSP-gen,formula_CeMg2Zn_relaxed.cif,-0.0017699078,-7.994445368731749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMg2Zn_relaxed.cif,-0.0789282,CeMg2Zn,9.0,2.1213203435596424
DiffCSP-gen,formula_Cd2I_relaxed.cif,-0.0020804778,-0.674895570994127,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2I_relaxed.cif,-0.38922495,Cd2I,5.666666666666667,1.8856180831641267
DiffCSP-gen,formula_CaNdCu4(BiO5)2_relaxed.cif,-0.0012404621,-2.0019795111421903,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaNdCu4(BiO5)2_relaxed.cif,-1.7562671,CaNdCu4(BiO5)2,3.888888888888889,1.791612832955233
DiffCSP-gen,formula_CeZn_relaxed.cif,-0.0010702237,-0.9136462356203078,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZn_relaxed.cif,-0.20328487,CeZn,8.0,0.0
DiffCSP-gen,formula_CeTh3Sn_relaxed.cif,0.0009564981,-1.7072683332128682,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeTh3Sn_relaxed.cif,-0.14235845,CeTh3Sn,12.0,0.0
DiffCSP-gen,formula_CdHg5(SeS)3_relaxed.cif,0.99987245,-0.3489056462019054,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdHg5(SeS)3_relaxed.cif,-0.47554892,CdHg5(SeS)3,2.0833333333333335,0.2763853991962833
DiffCSP-gen,formula_CaAlSiAgO4_relaxed.cif,1.0002239,-0.2071231511137622,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAlSiAgO4_relaxed.cif,-2.7767332,CaAlSiAgO4,2.4375,0.998044963916957
DiffCSP-gen,formula_Cd4I7Cl3_relaxed.cif,0.9977336,-0.57772237837703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd4I7Cl3_relaxed.cif,-0.90485466,Cd4I7Cl3,2.857142857142857,1.3014905113063284
DiffCSP-gen,formula_CeHg_relaxed.cif,-0.0018527582,-0.4159765493883689,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeHg_relaxed.cif,-0.29059815,CeHg,8.0,0.0
DiffCSP-gen,formula_CaBi7_relaxed.cif,-0.0006685406,-0.4727182585963,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaBi7_relaxed.cif,-0.1808723,CaBi7,12.0,0.0
DiffCSP-gen,formula_CeFe2Si2C_relaxed.cif,0.0005096793,-2.694207035572279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeFe2Si2C_relaxed.cif,-0.5410673,CeFe2Si2C,3.3333333333333335,1.3743685418725535
DiffCSP-gen,formula_CeLuZn2_relaxed.cif,-0.000969775,-4.821146351580556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeLuZn2_relaxed.cif,-0.274554,CeLuZn2,8.0,0.0
DiffCSP-gen,formula_Ca(FeGe)2_relaxed.cif,-0.000986822,-0.8264906626598402,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(FeGe)2_relaxed.cif,-0.3394056,Ca(FeGe)2,6.4,4.800000000000001
DiffCSP-gen,formula_CeCu2_relaxed.cif,-0.001055412,-8.93170726517242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeCu2_relaxed.cif,-0.143089,CeCu2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_CaIn3Au_relaxed.cif,0.00022441521,-2.8741338350008583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaIn3Au_relaxed.cif,-0.4140427,CaIn3Au,5.2,2.4819347291981715
DiffCSP-gen,formula_CeCo3CuGe3B5_relaxed.cif,-0.00023015216,-1.102915320086843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeCo3CuGe3B5_relaxed.cif,-0.38664538,CeCo3CuGe3B5,3.769230769230769,1.8040060614705495
DiffCSP-gen,formula_CoTcRu2_relaxed.cif,-0.0018932596,-9.282269204333958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoTcRu2_relaxed.cif,-0.034532815,CoTcRu2,12.0,0.0
DiffCSP-gen,formula_Cd10AgBi_relaxed.cif,-0.003413923,-0.0196843676375837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd10AgBi_relaxed.cif,-0.016373172,Cd10AgBi,8.583333333333334,1.9773017529507786
DiffCSP-gen,formula_Cd2Hg2Te3I_relaxed.cif,0.350032,-0.0407916299146997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2Hg2Te3I_relaxed.cif,-0.24103147,Cd2Hg2Te3I,3.5,0.7071067811865476
DiffCSP-gen,formula_Ce2YGe7Ir4_relaxed.cif,0.0005624071,-0.0514328943298205,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2YGe7Ir4_relaxed.cif,-0.6906011,Ce2YGe7Ir4,4.214285714285714,1.5665508713900933
DiffCSP-gen,formula_CaZn5_relaxed.cif,-0.0019583628,-7.51698656887384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaZn5_relaxed.cif,-0.24350625,CaZn5,7.0,1.0
DiffCSP-gen,formula_CrGaFe2_relaxed.cif,-0.00088751316,-1.1658203753690748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrGaFe2_relaxed.cif,0.0028336048,CrGaFe2,8.0,0.0
DiffCSP-gen,formula_CaLa3TiMn3O12_relaxed.cif,0.9992522,-0.2899700542750759,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaLa3TiMn3O12_relaxed.cif,-3.1457512,CaLa3TiMn3O12,2.95,1.8296174463531987
DiffCSP-gen,formula_Bi4IrSe4_relaxed.cif,0.9995513,-0.967689523203767,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi4IrSe4_relaxed.cif,-0.24614787,Bi4IrSe4,2.4444444444444446,1.3425606637327303
DiffCSP-gen,formula_CaAcIn2_relaxed.cif,-0.0013349876,1.7013850997471995e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAcIn2_relaxed.cif,-0.4704967,CaAcIn2,8.0,0.0
DiffCSP-gen,formula_Cd2Au3_relaxed.cif,-0.00020831823,-5.2161919634422944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2Au3_relaxed.cif,-0.14021751,Cd2Au3,12.0,0.0
DiffCSP-gen,formula_CeZnGe_relaxed.cif,-0.0008536801,-9.790434521584184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZnGe_relaxed.cif,-0.58937967,CeZnGe,6.0,4.242640687119285
DiffCSP-gen,formula_Cs2AlBrCl6_relaxed.cif,1.0005709,-0.2803947943856626,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2AlBrCl6_relaxed.cif,-1.8691181,Cs2AlBrCl6,3.2,3.124099870362662
DiffCSP-gen,formula_CeTmZnGa_relaxed.cif,-0.0011397228,-6.739394483459695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeTmZnGa_relaxed.cif,-0.42548123,CeTmZnGa,8.0,0.0
DiffCSP-gen,formula_CdBiTe12_relaxed.cif,-0.013792992,-0.2523368896417943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdBiTe12_relaxed.cif,-0.35751128,CdBiTe12,3.2142857142857144,0.860113898485164
DiffCSP-gen,formula_Co7Te13_relaxed.cif,0.0010522157,-1.0346818956172781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co7Te13_relaxed.cif,-0.21085463,Co7Te13,4.1,1.4106735979665883
DiffCSP-gen,formula_CaGaGeH_relaxed.cif,0.9990816,-0.1526281367770557,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaGaGeH_relaxed.cif,-0.4876387,CaGaGeH,2.0,1.0
DiffCSP-gen,formula_CaMg2SiGe_relaxed.cif,-0.00093609095,-0.3425566141548419,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMg2SiGe_relaxed.cif,-0.28113583,CaMg2SiGe,5.6,1.3564659966250536
DiffCSP-gen,formula_CoSeS_relaxed.cif,0.00044680014,-0.1756203436141205,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoSeS_relaxed.cif,-0.71878874,CoSeS,4.0,1.4142135623730951
DiffCSP-gen,formula_CaLaMnCd4S9_relaxed.cif,0.99955046,-0.4059378191380576,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaLaMnCd4S9_relaxed.cif,-1.2643644,CaLaMnCd4S9,3.125,1.2686114456365274
DiffCSP-gen,formula_Ce(NiS2)3_relaxed.cif,-0.0013327003,-8.190292473503177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(NiS2)3_relaxed.cif,-1.0199757,Ce(NiS2)3,4.2,1.469693845669907
DiffCSP-gen,formula_CrFe(Sn5Pt)3_relaxed.cif,0.0007131174,-0.7531781602937575,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrFe(Sn5Pt)3_relaxed.cif,-0.18578447,CrFe(Sn5Pt)3,4.9,2.467792535850613
DiffCSP-gen,formula_Ce13Al2Co2Ni3_relaxed.cif,-0.0009139702,-0.0122009509127903,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce13Al2Co2Ni3_relaxed.cif,-0.21789803,Ce13Al2Co2Ni3,2.5,1.3228756555322954
DiffCSP-gen,formula_CdAs_relaxed.cif,-0.0005378276,-4.904547897810922,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdAs_relaxed.cif,0.09603742,CdAs,4.0,0.0
DiffCSP-gen,formula_Co2NiH7O8_relaxed.cif,0.99966514,-0.1561543790816586,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2NiH7O8_relaxed.cif,-1.2258103,Co2NiH7O8,1.7777777777777777,1.227262335243029
DiffCSP-gen,formula_BiPbSe2_relaxed.cif,0.9958757,-5.2574754119894616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiPbSe2_relaxed.cif,-0.2981971,BiPbSe2,6.0,0.0
DiffCSP-gen,formula_CaMn2PbO6_relaxed.cif,-0.0023524165,-4.231214615712433,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMn2PbO6_relaxed.cif,-2.045753,CaMn2PbO6,3.1,1.5779733838059502
DiffCSP-gen,formula_CS19_relaxed.cif,1.0030041,-0.0047194785241396,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CS19_relaxed.cif,-0.3585329,CS19,1.8,0.5099019513592785
DiffCSP-gen,formula_CeSiRh_relaxed.cif,0.00075376034,-3.0161809731543775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSiRh_relaxed.cif,-0.96142197,CeSiRh,3.3333333333333335,1.247219128924647
DiffCSP-gen,formula_CoNi13Sn6_relaxed.cif,0.00046145916,-6.16072863125997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoNi13Sn6_relaxed.cif,-0.15295148,CoNi13Sn6,9.1,2.0223748416156684
DiffCSP-gen,formula_CaLa3Nd3O11_relaxed.cif,0.99888253,-1.8420816938505056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaLa3Nd3O11_relaxed.cif,-3.40765,CaLa3Nd3O11,3.7777777777777777,1.8425693279752222
DiffCSP-gen,formula_CaIn2_relaxed.cif,-0.0011256188,-9.48991622825866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaIn2_relaxed.cif,-0.40463853,CaIn2,6.0,2.8284271247461903
DiffCSP-gen,formula_Ce2Ge3Pb_relaxed.cif,-0.00076430663,-1.2411287978473258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Ge3Pb_relaxed.cif,-0.6014201,Ce2Ge3Pb,8.333333333333334,0.7453559924999299
DiffCSP-gen,formula_CF4_relaxed.cif,1.0015559,-1.3783750304937508,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CF4_relaxed.cif,-2.0731387,CF4,1.6,1.2
DiffCSP-gen,formula_CeNi5_relaxed.cif,-0.0005342327,-1.076260925127097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNi5_relaxed.cif,-0.36240923,CeNi5,7.0,1.0
DiffCSP-gen,formula_Cd2Au_relaxed.cif,-0.0011400729,-0.3030911957663955,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2Au_relaxed.cif,-0.16292176,Cd2Au,10.0,0.0
DiffCSP-gen,formula_CdNi5O6_relaxed.cif,0.0028461479,-1.3465856108497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdNi5O6_relaxed.cif,-0.86693907,CdNi5O6,4.916666666666667,1.1873172373979173
DiffCSP-gen,formula_CeYCu3O7_relaxed.cif,-0.00087124854,-0.4675772463731668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeYCu3O7_relaxed.cif,-2.2296493,CeYCu3O7,3.1666666666666665,1.9930434571835665
DiffCSP-gen,formula_CoNi(AgS)5_relaxed.cif,0.004845828,-0.0417837974047172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoNi(AgS)5_relaxed.cif,-0.3734718,CoNi(AgS)5,2.6666666666666665,1.1785113019775793
DiffCSP-gen,formula_CaAg3_relaxed.cif,-0.0005816519,-0.4014263822445558,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAg3_relaxed.cif,-0.2410985,CaAg3,9.0,0.7071067811865476
DiffCSP-gen,formula_Ce3WO6_relaxed.cif,0.9973042,-0.0200970440726342,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3WO6_relaxed.cif,-3.2113187,Ce3WO6,3.8,1.1661903789690602
DiffCSP-gen,formula_BrF4_relaxed.cif,1.0006981,-1.0742150823107102,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BrF4_relaxed.cif,-1.2842796,BrF4,1.6,1.2806248474865698
DiffCSP-gen,formula_Ce(SiRh)2_relaxed.cif,0.00029789656,3.515845067944667e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(SiRh)2_relaxed.cif,-1.0807194,Ce(SiRh)2,6.8,4.621688003316537
DiffCSP-gen,formula_Ce2Bi_relaxed.cif,-0.0013402626,-5.243841867640797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Bi_relaxed.cif,-0.49762595,Ce2Bi,6.388888888888889,3.6687704402442347
DiffCSP-gen,formula_Ce2TlIn_relaxed.cif,-0.00025017187,-7.912942652018795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2TlIn_relaxed.cif,-0.2756629,Ce2TlIn,12.0,0.0
DiffCSP-gen,formula_Bi7O11_relaxed.cif,1.0021254,-10.378344874940163,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi7O11_relaxed.cif,-1.5707512,Bi7O11,3.0555555555555554,0.911178859269818
DiffCSP-gen,formula_CeGd3CrO8F_relaxed.cif,0.98743534,-0.0836984807757272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGd3CrO8F_relaxed.cif,-3.5182567,CeGd3CrO8F,3.2142857142857144,1.97044488916196
DiffCSP-gen,formula_Cr2FeHO8_relaxed.cif,0.99806225,-1.151832789206876,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2FeHO8_relaxed.cif,-1.5567205,Cr2FeHO8,1.9166666666666667,1.3202482931462383
DiffCSP-gen,formula_CeZnSiNi2Pd_relaxed.cif,-0.00049675256,-0.0435040703155783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZnSiNi2Pd_relaxed.cif,-0.6331214,CeZnSiNi2Pd,6.666666666666667,1.885618083164127
DiffCSP-gen,formula_BiBr3_relaxed.cif,0.9994503,-0.3092279308035946,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiBr3_relaxed.cif,-0.7771543,BiBr3,3.0,1.7320508075688772
DiffCSP-gen,formula_CeSiPd3_relaxed.cif,-0.00012872368,-9.392867360331356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSiPd3_relaxed.cif,-0.86119413,CeSiPd3,5.0,3.5777087639996634
DiffCSP-gen,formula_Bi7Te9Se_relaxed.cif,0.99822915,-0.0467642805345112,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi7Te9Se_relaxed.cif,-0.284384,Bi7Te9Se,4.0,1.0846522890932808
DiffCSP-gen,formula_CeLuPd2_relaxed.cif,-0.0004971735,-1.152399535014106,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeLuPd2_relaxed.cif,-0.81257665,CeLuPd2,8.0,0.0
DiffCSP-gen,formula_CaMg5_relaxed.cif,0.0002595596,-0.5829781265749086,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMg5_relaxed.cif,-0.022206575,CaMg5,7.0,1.0
DiffCSP-gen,formula_Cd2SnPd_relaxed.cif,-0.00046369806,-0.662527748144062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2SnPd_relaxed.cif,-0.2931595,Cd2SnPd,5.25,1.7853571071357126
DiffCSP-gen,formula_CaMg_relaxed.cif,-0.0019366071,-1.4489779174132092e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMg_relaxed.cif,0.005118385,CaMg,7.0,1.4142135623730951
DiffCSP-gen,formula_CaYZn2_relaxed.cif,-0.0007495247,-6.431782496566383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaYZn2_relaxed.cif,-0.28736418,CaYZn2,8.0,0.0
DiffCSP-gen,formula_CaHg2_relaxed.cif,-0.0009750314,-8.369410387115173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaHg2_relaxed.cif,-0.44556215,CaHg2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_CaMgCd2Si3O8_relaxed.cif,1.0007702,-0.2256288109336232,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMgCd2Si3O8_relaxed.cif,-2.6492422,CaMgCd2Si3O8,2.1333333333333333,0.8844332774281066
DiffCSP-gen,formula_BiSe_relaxed.cif,0.005038969,-8.00827454228114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiSe_relaxed.cif,-0.27170357,BiSe,4.1,1.374772708486752
DiffCSP-gen,formula_Cd2Ni4PbO9_relaxed.cif,1.0069456,-0.6964872869183965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2Ni4PbO9_relaxed.cif,-1.1251354,Cd2Ni4PbO9,4.125,1.653594569415369
DiffCSP-gen,formula_Ce2PmSm_relaxed.cif,-0.0010264777,2.987081046118354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2PmSm_relaxed.cif,0.1598087,Ce2PmSm,12.0,0.0
DiffCSP-gen,formula_CeMgRh_relaxed.cif,-0.0005607791,-8.574698613145641e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgRh_relaxed.cif,-0.56340253,CeMgRh,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Ce2Ge5Rh3_relaxed.cif,7.836521e-05,-0.0500295752927975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Ge5Rh3_relaxed.cif,-0.73734987,Ce2Ge5Rh3,6.3,2.193171219946131
DiffCSP-gen,formula_Ca(SbI2)2_relaxed.cif,1.001461,-3.483329381786861,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(SbI2)2_relaxed.cif,-0.86069214,Ca(SbI2)2,4.0,0.9258200997725514
DiffCSP-gen,formula_Bi4OF7_relaxed.cif,1.0020901,-0.5223497276648335,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi4OF7_relaxed.cif,-2.483296,Bi4OF7,3.3333333333333335,1.6499158227686106
DiffCSP-gen,formula_CeV3C2_relaxed.cif,-0.0012961254,-0.5196422463684989,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeV3C2_relaxed.cif,-0.39039052,CeV3C2,3.5,1.118033988749895
DiffCSP-gen,formula_Cd3SI6_relaxed.cif,0.9979801,-0.1296386685851923,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3SI6_relaxed.cif,-0.69410753,Cd3SI6,2.4,0.8
DiffCSP-gen,formula_BiBr5_relaxed.cif,0.99858487,-1.4147736294730284,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiBr5_relaxed.cif,-0.8898126,BiBr5,1.6666666666666667,0.7453559924999299
DiffCSP-gen,formula_C2NO7_relaxed.cif,0.9993241,-1.0485937762201187,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_C2NO7_relaxed.cif,-1.0892386,C2NO7,1.4,0.66332495807108
DiffCSP-gen,formula_CO4_relaxed.cif,0.99681056,-0.6232926545823054,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CO4_relaxed.cif,-0.94018614,CO4,1.4,0.66332495807108
DiffCSP-gen,formula_Ce3ErO8_relaxed.cif,0.000893414,-3.227358562339023e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3ErO8_relaxed.cif,-3.8214,Ce3ErO8,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_CeTi4BiN6_relaxed.cif,-0.0009618774,-0.094464258745392,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeTi4BiN6_relaxed.cif,-1.4802908,CeTi4BiN6,5.166666666666667,1.3437096247164249
DiffCSP-gen,formula_Ce2Co3Ge4_relaxed.cif,7.066876e-05,-0.0452289959217222,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Co3Ge4_relaxed.cif,-0.6501105,Ce2Co3Ge4,6.444444444444445,4.621474298463427
DiffCSP-gen,formula_CeBi3O10_relaxed.cif,0.0019721985,-0.0875264484542348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeBi3O10_relaxed.cif,-1.7023424,CeBi3O10,3.0,1.6035674514745464
DiffCSP-gen,formula_Ca(HO)3_relaxed.cif,0.99786127,-9.302065120512992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(HO)3_relaxed.cif,-1.8745061,Ca(HO)3,2.0,2.449489742783178
DiffCSP-gen,formula_Bi9Sb5Pd6_relaxed.cif,0.00014159456,-0.0171752224921159,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi9Sb5Pd6_relaxed.cif,-0.29777664,Bi9Sb5Pd6,3.9,1.1789826122551597
DiffCSP-gen,formula_Br2OF4_relaxed.cif,1.0008186,-0.3174497188914232,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Br2OF4_relaxed.cif,-1.0801499,Br2OF4,1.4285714285714286,0.4948716593053935
DiffCSP-gen,formula_Bi4O9_relaxed.cif,0.0028760806,-1.4103445605532996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi4O9_relaxed.cif,-1.1300738,Bi4O9,3.0,1.3587324409735149
DiffCSP-gen,formula_CrInO4_relaxed.cif,0.999509,-2.6558789882643588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrInO4_relaxed.cif,-1.7542479,CrInO4,2.3333333333333335,1.9720265943665387
DiffCSP-gen,formula_Bi2PO5_relaxed.cif,1.0004586,-0.4038614824237614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi2PO5_relaxed.cif,-2.2171047,Bi2PO5,2.25,1.5206906325745548
DiffCSP-gen,formula_BiAuI8_relaxed.cif,0.9997394,-0.0810884009483167,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiAuI8_relaxed.cif,-0.42228964,BiAuI8,1.5,0.9219544457292888
DiffCSP-gen,formula_Ca3MgTiVS8_relaxed.cif,0.0005560331,-0.0765633500668368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3MgTiVS8_relaxed.cif,-1.7934095,Ca3MgTiVS8,2.857142857142857,1.8070158058105026
DiffCSP-gen,formula_CrPd8_relaxed.cif,-0.0011710785,-7.862659878420186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrPd8_relaxed.cif,-0.066238895,CrPd8,12.0,0.0
DiffCSP-gen,formula_CeMnGeS4_relaxed.cif,0.9989413,-0.4626987011970375,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMnGeS4_relaxed.cif,-1.2734642,CeMnGeS4,3.0,1.927248223318863
DiffCSP-gen,formula_Cd2PS6_relaxed.cif,1.0000422,-0.5181333463202173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2PS6_relaxed.cif,-0.62728596,Cd2PS6,2.0,1.1547005383792515
DiffCSP-gen,formula_CdGeTeI9_relaxed.cif,0.9988172,-1.088606775094272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdGeTeI9_relaxed.cif,-0.4255966,CdGeTeI9,2.1666666666666665,1.1426091000668408
DiffCSP-gen,formula_CeLuHg2_relaxed.cif,-0.0017228574,-6.14828444267228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeLuHg2_relaxed.cif,-0.3825891,CeLuHg2,8.0,0.0
DiffCSP-gen,formula_BeFe_relaxed.cif,-0.001465641,-2.088796025718778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeFe_relaxed.cif,-0.09310738,BeFe,12.0,0.0
DiffCSP-gen,formula_Ce(Tl3Te4)2_relaxed.cif,0.0015327819,-0.0569233686046788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(Tl3Te4)2_relaxed.cif,-0.6083063,Ce(Tl3Te4)2,4.133333333333334,3.4615346628659123
DiffCSP-gen,formula_Cs2GaHgI6_relaxed.cif,-0.003922716,-0.3491402450820966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2GaHgI6_relaxed.cif,-1.0116453,Cs2GaHgI6,4.8,3.919183588453085
DiffCSP-gen,formula_Ca(PAu)2_relaxed.cif,0.0012930222,-8.50046461139741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(PAu)2_relaxed.cif,-0.5561998,Ca(PAu)2,5.6,3.2000000000000006
DiffCSP-gen,formula_CoSe2_relaxed.cif,0.00085701793,-6.672149823883036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoSe2_relaxed.cif,-0.42931077,CoSe2,3.9444444444444446,1.352866184653991
DiffCSP-gen,formula_CeHg2_relaxed.cif,-0.0019425899,-4.8508594653165136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeHg2_relaxed.cif,-0.33927488,CeHg2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_Ca4Pt3SeO6_relaxed.cif,1.0001786,-1.4076217239918598,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4Pt3SeO6_relaxed.cif,-2.0560064,Ca4Pt3SeO6,2.5714285714285716,1.1157499537009505
DiffCSP-gen,formula_Ca4FeO7_relaxed.cif,-0.0004265532,-1.255359482163482,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4FeO7_relaxed.cif,-2.4791064,Ca4FeO7,2.6666666666666665,1.49071198499986
DiffCSP-gen,formula_Ca4MgV(ReO6)2_relaxed.cif,0.001500003,-1.644353470861514e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4MgV(ReO6)2_relaxed.cif,-2.854196,Ca4MgV(ReO6)2,3.2,1.5999999999999999
DiffCSP-gen,formula_CaAlSiO5_relaxed.cif,0.9992372,-2.466133406998494e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAlSiO5_relaxed.cif,-3.1630483,CaAlSiO5,2.875,2.315032397181517
DiffCSP-gen,formula_Bi7O3F10_relaxed.cif,1.000797,-0.2571157353894112,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi7O3F10_relaxed.cif,-2.325747,Bi7O3F10,2.75,0.9937303457175896
DiffCSP-gen,formula_Ce2TlZn2AgPd2_relaxed.cif,-0.0003443882,-0.0323801252495056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2TlZn2AgPd2_relaxed.cif,-0.45994964,Ce2TlZn2AgPd2,4.125,2.0879116360612584
DiffCSP-gen,formula_CeSi3Ir_relaxed.cif,0.0002652295,-0.1636575552232865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSi3Ir_relaxed.cif,-0.79260075,CeSi3Ir,7.0,5.019960159204453
DiffCSP-gen,formula_CrCoSe4_relaxed.cif,-0.001359392,-0.2785486216913262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrCoSe4_relaxed.cif,-0.4485573,CrCoSe4,4.0,1.4142135623730951
DiffCSP-gen,formula_Ce3Mg4CdSiAs_relaxed.cif,-0.0009038374,-0.6274855505183075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3Mg4CdSiAs_relaxed.cif,-0.4291012,Ce3Mg4CdSiAs,4.1,1.8138357147217055
DiffCSP-gen,formula_CaDyCuIr_relaxed.cif,-0.0010895357,-7.09045070341673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaDyCuIr_relaxed.cif,-0.4502235,CaDyCuIr,8.0,0.0
DiffCSP-gen,formula_BiI4_relaxed.cif,0.9996803,-0.0818916764298833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiI4_relaxed.cif,-0.41072708,BiI4,1.4,0.48989794855663565
DiffCSP-gen,formula_Cd2PdAu_relaxed.cif,0.00056822225,-6.082351087482498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2PdAu_relaxed.cif,-0.3009864,Cd2PdAu,12.0,0.0
DiffCSP-gen,formula_Bi3SbO7F_relaxed.cif,1.0024831,-1.849969815075116,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi3SbO7F_relaxed.cif,-1.84774,Bi3SbO7F,2.6666666666666665,1.649915822768611
DiffCSP-gen,formula_CrPO5_relaxed.cif,1.0030766,-0.7448124777741523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrPO5_relaxed.cif,-2.1614244,CrPO5,1.4285714285714286,1.049781318335648
DiffCSP-gen,formula_CdSn11Au2_relaxed.cif,0.0010512099,-0.4433712443624017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdSn11Au2_relaxed.cif,-0.07442463,CdSn11Au2,4.714285714285714,2.4619554199448697
DiffCSP-gen,formula_Cs2H9CO8_relaxed.cif,0.99909806,-0.9818202651082912,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2H9CO8_relaxed.cif,-1.6066355,Cs2H9CO8,1.75,1.4448183276799889
DiffCSP-gen,formula_Cs2GdTlBr6_relaxed.cif,0.9988214,-0.2740594765091299,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2GdTlBr6_relaxed.cif,-2.0305307,Cs2GdTlBr6,3.0,2.449489742783178
DiffCSP-gen,formula_Ce4CuGe6Au_relaxed.cif,-0.0001844503,-0.6025947511659816,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce4CuGe6Au_relaxed.cif,-0.64866036,Ce4CuGe6Au,8.0,1.35400640077266
DiffCSP-gen,formula_CeAl4_relaxed.cif,0.0006578937,-1.0761492143828404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAl4_relaxed.cif,-0.35996413,CeAl4,6.6,1.4966629547095764
DiffCSP-gen,formula_CeMg4Cd_relaxed.cif,-0.00040084124,-2.583736589025895,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMg4Cd_relaxed.cif,-0.07740353,CeMg4Cd,11.666666666666666,0.4714045207910317
DiffCSP-gen,formula_Co2NiSe4_relaxed.cif,-0.0010280013,-5.61797469131874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2NiSe4_relaxed.cif,-0.4185231,Co2NiSe4,5.714285714285714,1.5779087167410373
DiffCSP-gen,formula_CeIn4Pd_relaxed.cif,-2.913177e-05,-0.0369524175047519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeIn4Pd_relaxed.cif,-0.44995815,CeIn4Pd,5.5,3.2015621187164243
DiffCSP-gen,formula_Cd(AsSe3)2_relaxed.cif,0.9992883,-0.1327657259588629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd(AsSe3)2_relaxed.cif,-0.3079309,Cd(AsSe3)2,2.2222222222222223,0.7856742013183862
DiffCSP-gen,formula_CoO2_relaxed.cif,-0.0008402653,-0.0391217093951793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoO2_relaxed.cif,-0.9729905,CoO2,3.066666666666667,1.339983416149452
DiffCSP-gen,formula_CaPb3_relaxed.cif,-0.0015007667,-2.8345198737831968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPb3_relaxed.cif,-0.29201442,CaPb3,12.0,0.0
DiffCSP-gen,formula_Ca2AlRe2N5_relaxed.cif,-0.0005410686,-1.8639656126140701e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2AlRe2N5_relaxed.cif,-0.904207,Ca2AlRe2N5,4.4,1.624807680927192
DiffCSP-gen,formula_CePt3_relaxed.cif,-0.00083409995,-2.8825994858688945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePt3_relaxed.cif,-0.9834242,CePt3,12.0,0.0
DiffCSP-gen,formula_Ce4Ni11Sn_relaxed.cif,-0.00045949966,-0.0231464468633482,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce4Ni11Sn_relaxed.cif,-0.44589877,Ce4Ni11Sn,5.5,1.6583123951777
DiffCSP-gen,formula_CaV4Pb2O11_relaxed.cif,0.9988295,-0.2772461607929479,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaV4Pb2O11_relaxed.cif,-2.3728437,CaV4Pb2O11,2.0555555555555554,1.1772011166898384
DiffCSP-gen,formula_CaAlO3_relaxed.cif,0.0069348365,-2.837516527044876,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAlO3_relaxed.cif,-2.9758253,CaAlO3,4.8,3.919183588453085
DiffCSP-gen,formula_CaZn2Hg_relaxed.cif,-0.0007421002,-0.2788579670893433,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaZn2Hg_relaxed.cif,-0.28771305,CaZn2Hg,8.0,0.0
DiffCSP-gen,formula_Bi(PO3)2_relaxed.cif,0.998055,-0.9884840615084188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi(PO3)2_relaxed.cif,-2.3550065,Bi(PO3)2,1.6666666666666667,0.8819171036881968
DiffCSP-gen,formula_CeCoBi2_relaxed.cif,-2.1982938e-05,-0.0437639267793994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeCoBi2_relaxed.cif,-0.42867452,CeCoBi2,6.0,2.0
DiffCSP-gen,formula_CaCe_relaxed.cif,-0.0025140867,-4.70130343677877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCe_relaxed.cif,0.16858816,CaCe,12.0,0.0
DiffCSP-gen,formula_Ce2Mg4Rh_relaxed.cif,-0.00020963326,-0.0521485402723303,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Mg4Rh_relaxed.cif,-0.2551561,Ce2Mg4Rh,4.285714285714286,3.0572763655760995
DiffCSP-gen,formula_Ca2DyAlC_relaxed.cif,0.0007460043,-0.6679824972055225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2DyAlC_relaxed.cif,0.12284911,Ca2DyAlC,4.8,3.919183588453085
DiffCSP-gen,formula_CeCl2F_relaxed.cif,0.99858046,-0.5401853351477172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeCl2F_relaxed.cif,-3.392001,CeCl2F,4.5,1.5
DiffCSP-gen,formula_Ce2O3_relaxed.cif,0.99822855,-0.6444785602142034,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2O3_relaxed.cif,-3.749129,Ce2O3,4.4,0.7999999999999999
DiffCSP-gen,formula_BeCl2_relaxed.cif,0.9991528,-0.2104230324903216,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeCl2_relaxed.cif,-1.8320595,BeCl2,2.6666666666666665,0.9428090415820635
DiffCSP-gen,formula_CeAl3Pd2_relaxed.cif,-9.953976e-05,-1.3064930973025397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAl3Pd2_relaxed.cif,-0.8268219,CeAl3Pd2,7.0,1.0
DiffCSP-gen,formula_Co3Pt_relaxed.cif,-0.0005950704,-8.8951039202567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3Pt_relaxed.cif,0.022919998,Co3Pt,12.0,0.0
DiffCSP-gen,formula_CoMo_relaxed.cif,-0.0009927824,-9.51131786765741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoMo_relaxed.cif,0.02710627,CoMo,12.0,0.0
DiffCSP-gen,formula_CePrZnAu_relaxed.cif,-0.0008097328,-0.8154781901493771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePrZnAu_relaxed.cif,-0.46748617,CePrZnAu,8.0,0.0
DiffCSP-gen,formula_Ca(CoO2)5_relaxed.cif,0.9914942,-0.0332573790937685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(CoO2)5_relaxed.cif,-1.3915062,Ca(CoO2)5,3.625,1.3169567191065923
DiffCSP-gen,formula_Ce2Co2Sn2Au_relaxed.cif,0.00013284758,-0.0537660631122731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Co2Sn2Au_relaxed.cif,-0.5791066,Ce2Co2Sn2Au,3.2857142857142856,1.749635530559413
DiffCSP-gen,formula_Cs(SeO)2_relaxed.cif,0.9994484,-0.8065602462143421,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs(SeO)2_relaxed.cif,-1.3908553,Cs(SeO)2,2.0,2.0
DiffCSP-gen,formula_Cd7Bi12Te_relaxed.cif,-0.00040972233,-0.3402501047770245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd7Bi12Te_relaxed.cif,-0.053791896,Cd7Bi12Te,4.55,1.3592277219068185
DiffCSP-gen,formula_CeB2Pd2C_relaxed.cif,-8.0186874e-05,-1.0684897592985245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeB2Pd2C_relaxed.cif,-0.49103522,CeB2Pd2C,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_CoWO4_relaxed.cif,0.9864185,-0.4949742010602212,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoWO4_relaxed.cif,-1.906928,CoWO4,3.0,1.7320508075688772
DiffCSP-gen,formula_Cd2SiAs(PbO4)2_relaxed.cif,0.9989822,-0.2022328460217275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2SiAs(PbO4)2_relaxed.cif,-1.947605,Cd2SiAs(PbO4)2,2.4285714285714284,1.3997084244475302
DiffCSP-gen,formula_CdS_relaxed.cif,0.99814165,-1.3572330716042018e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdS_relaxed.cif,-0.77580535,CdS,6.0,0.0
DiffCSP-gen,formula_CrNi_relaxed.cif,0.00156736,-9.922963242516493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrNi_relaxed.cif,0.046057567,CrNi,12.0,0.0
DiffCSP-gen,formula_CeCd5_relaxed.cif,-0.0011086874,-8.284149633875487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeCd5_relaxed.cif,-0.19188777,CeCd5,7.5,3.227486121839514
DiffCSP-gen,formula_Ca2Zn3Ga_relaxed.cif,-0.0023853518,-4.3429061403793895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Zn3Ga_relaxed.cif,-0.3686766,Ca2Zn3Ga,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_CeNiGe3_relaxed.cif,-0.0006290637,-0.0228852843257865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNiGe3_relaxed.cif,-0.57344586,CeNiGe3,5.4,5.953150426454887
DiffCSP-gen,formula_CeThZnCuPb2_relaxed.cif,-0.00026650727,-0.960696522238626,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeThZnCuPb2_relaxed.cif,-0.3519938,CeThZnCuPb2,5.0,2.23606797749979
DiffCSP-gen,formula_CaSiPd8Pb_relaxed.cif,-0.00062426925,-0.0194049347492304,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSiPd8Pb_relaxed.cif,-0.4840232,CaSiPd8Pb,5.0,3.3844564489065974
DiffCSP-gen,formula_Ca4ZnCdO6_relaxed.cif,0.9982121,-1.091413513087081,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4ZnCdO6_relaxed.cif,-2.711475,Ca4ZnCdO6,5.833333333333333,0.5527707983925666
DiffCSP-gen,formula_CoNiSe4_relaxed.cif,0.00042864308,-0.3399038122243045,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoNiSe4_relaxed.cif,-0.41647187,CoNiSe4,4.0,1.4142135623730951
DiffCSP-gen,formula_Ca6ZnIn2Au_relaxed.cif,-0.0014678687,-0.971572439754681,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca6ZnIn2Au_relaxed.cif,-0.40903395,Ca6ZnIn2Au,4.3,2.9681644159311658
DiffCSP-gen,formula_CaYbHg2_relaxed.cif,-0.0005957857,-5.110000738795147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaYbHg2_relaxed.cif,-0.6052257,CaYbHg2,8.0,0.0
DiffCSP-gen,formula_CrCu2PdSe4_relaxed.cif,-0.00086350366,-1.0463249529014281e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrCu2PdSe4_relaxed.cif,-0.4470772,CrCu2PdSe4,4.0,0.0
DiffCSP-gen,formula_Ca3Yb_relaxed.cif,-0.002099201,-7.980756872385059e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Yb_relaxed.cif,0.034367114,Ca3Yb,8.0,0.0
DiffCSP-gen,formula_Ce5Ag4S9_relaxed.cif,0.99971724,-0.4062135990067694,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce5Ag4S9_relaxed.cif,-1.7284944,Ce5Ag4S9,3.8333333333333335,1.9790570145063195
DiffCSP-gen,formula_CaY4(AsO6)2_relaxed.cif,1.0006047,-0.165114138371118,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaY4(AsO6)2_relaxed.cif,-3.1386337,CaY4(AsO6)2,2.8947368421052633,2.124908340861721
DiffCSP-gen,formula_CeZnPt_relaxed.cif,-0.0007368848,-1.3886689311564495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZnPt_relaxed.cif,-0.8533275,CeZnPt,6.0,4.242640687119285
DiffCSP-gen,formula_CdInTe5Pd2_relaxed.cif,0.9995378,-0.0441198856508997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdInTe5Pd2_relaxed.cif,-0.56197536,CdInTe5Pd2,3.5555555555555554,0.9558139185602919
DiffCSP-gen,formula_Cd5Ni4O11_relaxed.cif,0.0026419908,-0.0542970563457715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd5Ni4O11_relaxed.cif,-0.9249078,Cd5Ni4O11,3.05,1.5960889699512368
DiffCSP-gen,formula_Ca6MnO9_relaxed.cif,0.9962524,-0.6951200781729416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca6MnO9_relaxed.cif,-2.7934084,Ca6MnO9,3.3125,2.3377005261581303
DiffCSP-gen,formula_Ca3AlO5_relaxed.cif,0.9989127,-0.8496455843692511,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3AlO5_relaxed.cif,-3.0105393,Ca3AlO5,3.4444444444444446,2.266230894930126
DiffCSP-gen,formula_Cr2CuS4_relaxed.cif,-0.0021098405,-2.795161813207585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2CuS4_relaxed.cif,-0.8981503,Cr2CuS4,4.571428571428571,0.9035079029052514
DiffCSP-gen,formula_CeGdGa5Pd_relaxed.cif,-2.7928501e-05,-1.5169256357496437,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGdGa5Pd_relaxed.cif,-0.6098732,CeGdGa5Pd,6.0,2.23606797749979
DiffCSP-gen,formula_CdGe4BiS8_relaxed.cif,0.99915564,-0.185931694957606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdGe4BiS8_relaxed.cif,-0.7320354,CdGe4BiS8,2.2857142857142856,1.3850513878332371
DiffCSP-gen,formula_Ca8As5Pd3_relaxed.cif,-0.0016100034,-0.0394425659283715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca8As5Pd3_relaxed.cif,-1.0409604,Ca8As5Pd3,3.6875,1.4456291882775472
DiffCSP-gen,formula_CePr5Gd2Tl2PdAu_relaxed.cif,-0.00082490966,-0.0128398896056264,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePr5Gd2Tl2PdAu_relaxed.cif,-0.43423635,CePr5Gd2Tl2PdAu,8.666666666666666,3.590109871423003
DiffCSP-gen,formula_CeLu5Te6_relaxed.cif,0.0015890561,-0.9710761586495272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeLu5Te6_relaxed.cif,-1.4011161,CeLu5Te6,6.0,0.0
DiffCSP-gen,formula_Ce2Mg3Zn_relaxed.cif,-7.926673e-05,-2.490174237333278,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Mg3Zn_relaxed.cif,-0.09221833,Ce2Mg3Zn,6.333333333333333,1.3743685418725535
DiffCSP-gen,formula_Bi3PdBr8_relaxed.cif,0.9997537,-2.2725745562197823,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi3PdBr8_relaxed.cif,-0.71341527,Bi3PdBr8,2.5833333333333335,1.6051133570215186
DiffCSP-gen,formula_CaAl2Si_relaxed.cif,-3.770739e-05,-1.2658421238988965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAl2Si_relaxed.cif,-0.3356564,CaAl2Si,7.0,2.345207879911715
DiffCSP-gen,formula_CeGe3Te7Rh_relaxed.cif,0.9984666,-0.8774135122573253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGe3Te7Rh_relaxed.cif,-0.6851958,CeGe3Te7Rh,3.6666666666666665,1.5986105077709065
DiffCSP-gen,formula_Bi13S2Br_relaxed.cif,-0.00058478117,-0.4830359051863857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi13S2Br_relaxed.cif,-0.22871275,Bi13S2Br,3.75,1.920286436967152
DiffCSP-gen,formula_Cs2(H5N)3_relaxed.cif,0.99935865,-0.2412834235039509,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2(H5N)3_relaxed.cif,-0.47701988,Cs2(H5N)3,1.75,1.5124483462254175
DiffCSP-gen,formula_Ce2AlNi2_relaxed.cif,-0.00034472346,-8.315698721303376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2AlNi2_relaxed.cif,-0.47605467,Ce2AlNi2,5.2,0.7483314773547882
DiffCSP-gen,formula_Ce7Se13_relaxed.cif,0.9982861,-0.2666037749895825,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce7Se13_relaxed.cif,-2.0834782,Ce7Se13,4.75,1.5124483462254175
DiffCSP-gen,formula_Ce5Mg_relaxed.cif,-0.00094006583,-0.0224940000413027,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce5Mg_relaxed.cif,0.1430937,Ce5Mg,12.0,0.0
DiffCSP-gen,formula_Ca2AlCoNiP9_relaxed.cif,-6.4801425e-05,-0.3571936483232416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2AlCoNiP9_relaxed.cif,-0.63364655,Ca2AlCoNiP9,4.071428571428571,1.5336364681131347
DiffCSP-gen,formula_CeY(MnFe)2_relaxed.cif,-0.0021847486,-6.857563834594337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeY(MnFe)2_relaxed.cif,-0.06006904,CeY(MnFe)2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CeIn5Rh_relaxed.cif,-3.3155084e-07,3.478117752849211e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeIn5Rh_relaxed.cif,-0.41968873,CeIn5Rh,6.285714285714286,3.9897828696482693
DiffCSP-gen,formula_CeAl2GaNi2_relaxed.cif,-0.0015122592,-1.255967252116194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAl2GaNi2_relaxed.cif,-0.6089481,CeAl2GaNi2,7.0,1.0
DiffCSP-gen,formula_Co2H5O7_relaxed.cif,0.9981985,-0.8198033133314178,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2H5O7_relaxed.cif,-1.0307051,Co2H5O7,1.5,0.6267831705280087
DiffCSP-gen,formula_BeSiRu2_relaxed.cif,-0.0016433895,-2.527567254861867e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeSiRu2_relaxed.cif,-0.5459943,BeSiRu2,8.0,0.0
DiffCSP-gen,formula_CdP3S8_relaxed.cif,1.0012065,-0.753813552033887,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdP3S8_relaxed.cif,-0.6913216,CdP3S8,2.0,1.0
DiffCSP-gen,formula_Ca2ZnIn6Ga2SbAu2_relaxed.cif,-0.00076205656,-0.026416049507822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2ZnIn6Ga2SbAu2_relaxed.cif,-0.33962142,Ca2ZnIn6Ga2SbAu2,4.285714285714286,2.4907993963089563
DiffCSP-gen,formula_Ca2NdDy_relaxed.cif,-0.0009618364,-7.941744963723096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2NdDy_relaxed.cif,0.04636462,Ca2NdDy,12.0,0.0
DiffCSP-gen,formula_CaMnCu5NiPdO11_relaxed.cif,0.00012233108,-0.0432754247918234,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMnCu5NiPdO11_relaxed.cif,-1.2975707,CaMnCu5NiPdO11,3.4,1.019803902718557
DiffCSP-gen,formula_Co2SnS4_relaxed.cif,0.00012699515,-1.6145420314699109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2SnS4_relaxed.cif,-0.7674457,Co2SnS4,4.0,1.3093073414159542
DiffCSP-gen,formula_Ca4NiIrO8_relaxed.cif,-0.0022839233,-6.001612657384155,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4NiIrO8_relaxed.cif,-2.2973895,Ca4NiIrO8,2.7142857142857144,1.979486637221574
DiffCSP-gen,formula_CeEuMo4_relaxed.cif,-0.0013996139,-5.0277387026619726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeEuMo4_relaxed.cif,0.16020313,CeEuMo4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CoBi3W3O11_relaxed.cif,0.9976741,-2.354714790953518,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoBi3W3O11_relaxed.cif,-1.6355358,CoBi3W3O11,2.888888888888889,1.048220125784067
DiffCSP-gen,formula_Ce_relaxed.cif,-0.0012515187,-9.982758204705705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce_relaxed.cif,0.24126568,Ce,12.0,0.0
DiffCSP-gen,formula_CaTbGaAg_relaxed.cif,-0.0012852289,-0.0576996481487859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaTbGaAg_relaxed.cif,-0.4460661,CaTbGaAg,8.0,0.0
DiffCSP-gen,formula_CeMg_relaxed.cif,-0.0014435127,-1.0727393850698783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMg_relaxed.cif,0.012703091,CeMg,6.0,0.0
DiffCSP-gen,formula_Co3O7F_relaxed.cif,1.0315171,-0.2615294395612029,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3O7F_relaxed.cif,-0.9802604,Co3O7F,3.272727272727273,1.7104443383842527
DiffCSP-gen,formula_CaMn2NiS5O2_relaxed.cif,0.0010252595,-0.8942210636919504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMn2NiS5O2_relaxed.cif,-1.2564846,CaMn2NiS5O2,3.090909090909091,1.3111095547141778
DiffCSP-gen,formula_CeAl9GaPdAu_relaxed.cif,0.00027058646,-0.059586390538558,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAl9GaPdAu_relaxed.cif,-0.38464135,CeAl9GaPdAu,8.76923076923077,3.7448189060424877
DiffCSP-gen,formula_Cr9Sn5H2_relaxed.cif,2.3465604e-05,-1.5059221329281305,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr9Sn5H2_relaxed.cif,0.23199484,Cr9Sn5H2,3.5,2.7838821814150108
DiffCSP-gen,formula_Ce(CuP)2_relaxed.cif,-0.0010621883,-1.218695725606228e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(CuP)2_relaxed.cif,-0.7564628,Ce(CuP)2,4.8,1.6000000000000003
DiffCSP-gen,formula_CeInPd2_relaxed.cif,2.9481947e-05,-0.0777491305367319,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeInPd2_relaxed.cif,-0.73693466,CeInPd2,8.0,0.0
DiffCSP-gen,formula_Ca3Ti3O10_relaxed.cif,0.9992446,-1.347861023491351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Ti3O10_relaxed.cif,-3.1319728,Ca3Ti3O10,2.0625,0.899218410621135
DiffCSP-gen,formula_CaPmZnAg_relaxed.cif,-0.00037709624,-3.9379693072597127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPmZnAg_relaxed.cif,-0.2894879,CaPmZnAg,8.0,0.0
DiffCSP-gen,formula_Ca4AlCu(SnN2)2_relaxed.cif,0.99991286,-0.0572976779642587,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4AlCu(SnN2)2_relaxed.cif,-0.7306572,Ca4AlCu(SnN2)2,1.75,0.7216878364870323
DiffCSP-gen,formula_CaBr4_relaxed.cif,0.999508,-0.0779443350805129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaBr4_relaxed.cif,-1.5307949,CaBr4,2.4,1.8547236990991405
DiffCSP-gen,formula_Ca3Ag_relaxed.cif,-0.0020672232,-0.7618842242751593,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Ag_relaxed.cif,-0.13328491,Ca3Ag,6.0,3.6742346141747673
DiffCSP-gen,formula_Cd7I10O_relaxed.cif,0.99804294,-1.415418591847609,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd7I10O_relaxed.cif,-0.73413515,Cd7I10O,3.2777777777777777,1.5204369092671122
DiffCSP-gen,formula_Cs2H12N3F_relaxed.cif,0.99924624,-0.701016034478109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2H12N3F_relaxed.cif,-1.1661073,Cs2H12N3F,1.7222222222222223,1.1928283640879938
DiffCSP-gen,formula_Ce3SbC_relaxed.cif,-0.00015025586,-1.1633063219822888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3SbC_relaxed.cif,-0.624583,Ce3SbC,4.8,3.919183588453085
DiffCSP-gen,formula_Co2H(PtO3)3_relaxed.cif,-0.00073477626,-2.6963619763583204,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2H(PtO3)3_relaxed.cif,-0.9674889,Co2H(PtO3)3,3.6666666666666665,1.8856180831641272
DiffCSP-gen,formula_CeMgZnH6Ru_relaxed.cif,0.9967705,-0.1523466773474465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgZnH6Ru_relaxed.cif,-0.47248077,CeMgZnH6Ru,2.0,1.5491933384829668
DiffCSP-gen,formula_Cr3O7_relaxed.cif,1.000065,-0.0947036092808539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr3O7_relaxed.cif,-1.809078,Cr3O7,2.1,1.6401219466856727
DiffCSP-gen,formula_CeAl2FeNi2_relaxed.cif,-0.00095104054,-1.5360881514711056e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAl2FeNi2_relaxed.cif,-0.5059701,CeAl2FeNi2,7.0,1.0
DiffCSP-gen,formula_Ca5YbVPt7_relaxed.cif,-0.0021672025,-9.91077447953983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca5YbVPt7_relaxed.cif,-0.8638265,Ca5YbVPt7,6.785714285714286,3.687402714040088
DiffCSP-gen,formula_CeIn_relaxed.cif,-0.00059411675,-0.8843648988631007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeIn_relaxed.cif,-0.2908891,CeIn,8.0,0.0
DiffCSP-gen,formula_Co3PSe3_relaxed.cif,0.00078967214,-0.0239302771683623,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3PSe3_relaxed.cif,-0.528997,Co3PSe3,5.142857142857143,0.9897433186107869
DiffCSP-gen,formula_Ca(MgSi)2_relaxed.cif,-0.0010197051,-1.055019235638593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(MgSi)2_relaxed.cif,-0.16151544,Ca(MgSi)2,5.6,1.3564659966250536
DiffCSP-gen,formula_Cd4Se4SI_relaxed.cif,1.0004984,-0.9234303911356864,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd4Se4SI_relaxed.cif,-0.691751,Cd4Se4SI,3.6,1.624807680927192
DiffCSP-gen,formula_BiClO_relaxed.cif,1.0002375,-0.8315067974183786,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiClO_relaxed.cif,-1.6528189,BiClO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_CoGe2_relaxed.cif,0.00034683943,-5.7593200541387874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoGe2_relaxed.cif,-0.12520027,CoGe2,6.0,1.4142135623730951
DiffCSP-gen,formula_CrPO4_relaxed.cif,0.99944353,-0.5930047362546135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrPO4_relaxed.cif,-2.4242744,CrPO4,1.9166666666666667,1.3202482931462383
DiffCSP-gen,formula_Cs2H8C3O7_relaxed.cif,0.9995781,-0.2670929240762646,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2H8C3O7_relaxed.cif,-1.3345189,Cs2H8C3O7,2.0,2.3874672772626644
DiffCSP-gen,formula_CaHoSi4O11_relaxed.cif,1.0000812,-0.7621018580511706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaHoSi4O11_relaxed.cif,-3.183525,CaHoSi4O11,2.176470588235294,1.097338712128096
DiffCSP-gen,formula_CaSn9N10_relaxed.cif,1.0002412,-0.0850364832927633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSn9N10_relaxed.cif,0.06455177,CaSn9N10,3.45,0.8645808232895291
DiffCSP-gen,formula_Bi4O5F3_relaxed.cif,0.9994651,-1.370309375332427,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi4O5F3_relaxed.cif,-2.0723808,Bi4O5F3,4.583333333333333,1.2555432644432805
DiffCSP-gen,formula_CaSc(CdSe2)2_relaxed.cif,0.99170136,-0.0420248027307431,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSc(CdSe2)2_relaxed.cif,-1.236052,CaSc(CdSe2)2,5.5,0.7071067811865476
DiffCSP-gen,formula_CeGa2FePd3_relaxed.cif,-0.00034293905,-0.0137862250155917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGa2FePd3_relaxed.cif,-0.61463845,CeGa2FePd3,6.571428571428571,2.258769757263128
DiffCSP-gen,formula_CaCrF6_relaxed.cif,0.9995657,-0.8254722310459622,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCrF6_relaxed.cif,-3.296635,CaCrF6,2.25,2.165063509461097
DiffCSP-gen,formula_CO2_relaxed.cif,0.99921477,-1.4487788693064292,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CO2_relaxed.cif,-1.2824352,CO2,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_Cd4OF7_relaxed.cif,1.0007632,-0.0995154343922582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd4OF7_relaxed.cif,-2.2621288,Cd4OF7,4.0,1.4142135623730951
DiffCSP-gen,formula_CaGaHg_relaxed.cif,-0.0016669668,-1.9680294749721383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaGaHg_relaxed.cif,-0.48188728,CaGaHg,6.0,4.242640687119285
DiffCSP-gen,formula_CdAgAsPd2S5Cl2_relaxed.cif,0.9980165,-0.3812567278241802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdAgAsPd2S5Cl2_relaxed.cif,-0.71305346,CdAgAsPd2S5Cl2,2.5,1.1902380714238083
DiffCSP-gen,formula_CaMgAg_relaxed.cif,-0.0010436215,-1.1381100871772864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMgAg_relaxed.cif,-0.23606646,CaMgAg,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_BiPt2_relaxed.cif,-0.0010739639,-4.631211539093243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiPt2_relaxed.cif,-0.028397307,BiPt2,9.333333333333334,0.4714045207910317
DiffCSP-gen,formula_Cs2AlTlBr6_relaxed.cif,0.9994786,-0.3625529872568728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2AlTlBr6_relaxed.cif,-1.7369,Cs2AlTlBr6,4.2,4.354308211415448
DiffCSP-gen,formula_Co7Sn10_relaxed.cif,0.0010532252,-0.0382354422386146,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co7Sn10_relaxed.cif,-0.07728996,Co7Sn10,5.176470588235294,2.639859490860809
DiffCSP-gen,formula_CdTe11I2_relaxed.cif,0.99927795,-0.4334101693224751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdTe11I2_relaxed.cif,-0.34612083,CdTe11I2,3.357142857142857,0.8949974347244049
DiffCSP-gen,formula_CaP5O12_relaxed.cif,0.99907863,-1.0162722760405378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaP5O12_relaxed.cif,-2.5043213,CaP5O12,1.9444444444444444,1.0258991840344105
DiffCSP-gen,formula_Ca3Cu2Pd2O7_relaxed.cif,-0.0002686903,-0.0871760009113091,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Cu2Pd2O7_relaxed.cif,-1.9288477,Ca3Cu2Pd2O7,3.142857142857143,0.989743318610787
DiffCSP-gen,formula_Be3Ni_relaxed.cif,-0.0022799708,-1.3224458918233106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Be3Ni_relaxed.cif,-0.32680786,Be3Ni,12.0,0.0
DiffCSP-gen,formula_Cd2TeAuI4_relaxed.cif,-0.0023457408,-0.8372472901078067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2TeAuI4_relaxed.cif,-0.53167504,Cd2TeAuI4,3.0,1.0
DiffCSP-gen,formula_CeAl2_relaxed.cif,0.00042395294,-9.686171801121609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAl2_relaxed.cif,-0.45084912,CeAl2,6.0,4.242640687119285
DiffCSP-gen,formula_CdAu_relaxed.cif,-0.00048128143,-0.2101425644317087,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdAu_relaxed.cif,-0.1424824,CdAu,12.0,0.0
DiffCSP-gen,formula_Br_relaxed.cif,0.9973501,-0.0614403616283994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Br_relaxed.cif,-0.8620485,Br,1.5714285714285714,0.4948716593053935
DiffCSP-gen,formula_CdFe3Ge2Se11_relaxed.cif,-0.0006560609,-0.8453441987243577,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdFe3Ge2Se11_relaxed.cif,-0.3471852,CdFe3Ge2Se11,3.588235294117647,1.3310245292923248
DiffCSP-gen,formula_CdPd_relaxed.cif,-0.00052830577,-0.7699755398403538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdPd_relaxed.cif,-0.38799065,CdPd,8.0,0.0
DiffCSP-gen,formula_CdSn2Pd_relaxed.cif,0.0005329661,-0.2794938221876552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdSn2Pd_relaxed.cif,-0.30694956,CdSn2Pd,5.375,2.341874249399399
DiffCSP-gen,formula_Ce2NbAl7Ge2_relaxed.cif,0.00055174157,-5.435885508153514,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2NbAl7Ge2_relaxed.cif,-0.43474385,Ce2NbAl7Ge2,6.333333333333333,2.8382310609877335
DiffCSP-gen,formula_Cd2I7_relaxed.cif,0.99824595,-1.080865354889446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2I7_relaxed.cif,-0.50648844,Cd2I7,3.0,1.8257418583505538
DiffCSP-gen,formula_C4ClO15_relaxed.cif,0.9975139,-0.8105806174627711,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_C4ClO15_relaxed.cif,-1.0497322,C4ClO15,1.4,0.7348469228349535
DiffCSP-gen,formula_CO3_relaxed.cif,0.99838746,-0.1714712432454377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CO3_relaxed.cif,-1.0687951,CO3,1.3333333333333333,0.6236095644623235
DiffCSP-gen,formula_Cd4I5_relaxed.cif,0.99812424,-0.5965023983841014,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd4I5_relaxed.cif,-0.5639411,Cd4I5,3.2222222222222223,1.6850834320114558
DiffCSP-gen,formula_Cs2Al2PdO7_relaxed.cif,1.0002652,-0.1973146318488219,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2Al2PdO7_relaxed.cif,-1.7538909,Cs2Al2PdO7,2.5833333333333335,1.440968038815882
DiffCSP-gen,formula_CeSi2_relaxed.cif,0.0001389943,-8.732955093690499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSi2_relaxed.cif,-0.62361634,CeSi2,6.0,4.242640687119285
DiffCSP-gen,formula_Co2B_relaxed.cif,-0.001593586,-0.9954192564134228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2B_relaxed.cif,-0.19953154,Co2B,3.111111111111111,1.6960375024970833
DiffCSP-gen,formula_Ce2SiPRu_relaxed.cif,-1.4994293e-05,-1.6819920282179497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2SiPRu_relaxed.cif,-0.96242523,Ce2SiPRu,6.0,2.6832815729997477
DiffCSP-gen,formula_Co3AgO6_relaxed.cif,0.00135874,-0.318735300497534,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3AgO6_relaxed.cif,-1.0643634,Co3AgO6,3.8,1.469693845669907
DiffCSP-gen,formula_CaVF4_relaxed.cif,1.0017844,-2.401584888720069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaVF4_relaxed.cif,-3.538625,CaVF4,4.0,1.4142135623730951
DiffCSP-gen,formula_Ce5SbTe7P_relaxed.cif,0.15485537,-0.0238566117001747,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce5SbTe7P_relaxed.cif,-1.3826239,Ce5SbTe7P,5.285714285714286,2.519313155506914
DiffCSP-gen,formula_CeFe2Si2B_relaxed.cif,-3.855303e-05,-1.6106841008770373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeFe2Si2B_relaxed.cif,-0.6185055,CeFe2Si2B,3.3333333333333335,1.3743685418725535
DiffCSP-gen,formula_CrSi2Ni_relaxed.cif,-0.0003044717,-1.335137605734464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrSi2Ni_relaxed.cif,-0.34986863,CrSi2Ni,7.25,1.479019945774904
DiffCSP-gen,formula_Ce2Si2GeRu_relaxed.cif,-0.0003672205,-1.5342795666182318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Si2GeRu_relaxed.cif,-0.750399,Ce2Si2GeRu,6.0,4.242640687119285
DiffCSP-gen,formula_CaLa3CoCu(RuO6)2_relaxed.cif,-0.0021575093,-0.0206154907100406,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaLa3CoCu(RuO6)2_relaxed.cif,-2.5299187,CaLa3CoCu(RuO6)2,3.3,1.9
DiffCSP-gen,formula_CaSn3_relaxed.cif,0.00095501915,-3.428203129072041e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSn3_relaxed.cif,-0.3751667,CaSn3,12.0,0.0
DiffCSP-gen,formula_Ce2CrCo7Si9_relaxed.cif,0.00047555938,-0.6640609482188355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2CrCo7Si9_relaxed.cif,-0.605934,Ce2CrCo7Si9,5.2631578947368425,1.2499307460039915
DiffCSP-gen,formula_Ca2AlSi3Pd4_relaxed.cif,0.0002564825,-1.5006621914584908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2AlSi3Pd4_relaxed.cif,-0.7756349,Ca2AlSi3Pd4,6.8,4.621688003316537
DiffCSP-gen,formula_CeMgNi4_relaxed.cif,-0.00095680356,-8.392990893894254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgNi4_relaxed.cif,-0.36009622,CeMgNi4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_CdHgB2O7_relaxed.cif,0.9998574,-2.47631573406588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdHgB2O7_relaxed.cif,-1.644406,CdHgB2O7,1.7272727272727273,1.212878551284212
DiffCSP-gen,formula_BePd_relaxed.cif,-0.0005839206,-1.333944978509409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BePd_relaxed.cif,-0.59634817,BePd,8.0,0.0
DiffCSP-gen,formula_CoS_relaxed.cif,0.00015246123,-1.1329769236510157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoS_relaxed.cif,-0.68731356,CoS,4.0,0.0
DiffCSP-gen,formula_Ce3Se2O_relaxed.cif,-0.0006288141,-0.4171009409033875,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3Se2O_relaxed.cif,-2.3523984,Ce3Se2O,4.333333333333333,1.699673171197595
DiffCSP-gen,formula_CdCuSe2_relaxed.cif,-0.0022774227,-0.0335117938483303,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdCuSe2_relaxed.cif,-0.5223214,CdCuSe2,4.0,0.0
DiffCSP-gen,formula_CeGdTiVPt7N5_relaxed.cif,-0.00067131966,-1.1377741820549532,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGdTiVPt7N5_relaxed.cif,-0.77361465,CeGdTiVPt7N5,2.5625,1.4563975247163805
DiffCSP-gen,formula_Ca3V2F11_relaxed.cif,1.0023875,-0.0587742013389463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3V2F11_relaxed.cif,-3.7217898,Ca3V2F11,2.9375,2.4358969087381346
DiffCSP-gen,formula_Ca3AlTlAg2GeSe6_relaxed.cif,1.0000664,-0.0725945922605784,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3AlTlAg2GeSe6_relaxed.cif,-1.1315565,Ca3AlTlAg2GeSe6,3.4285714285714284,1.3477115902938004
DiffCSP-gen,formula_CoCuTe4_relaxed.cif,0.0018358156,-7.983267435614836e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoCuTe4_relaxed.cif,-0.2720759,CoCuTe4,4.0,1.4142135623730951
DiffCSP-gen,formula_CeClO_relaxed.cif,0.99558306,-0.9570149446083882,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeClO_relaxed.cif,-3.385721,CeClO,7.0,4.242640687119285
DiffCSP-gen,formula_Ca(GeOs4)2_relaxed.cif,-0.0022260025,-3.6413896488272656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(GeOs4)2_relaxed.cif,-0.05521813,Ca(GeOs4)2,5.818181818181818,2.622219109428356
DiffCSP-gen,formula_Cd3Hg(Sb2Se5)2_relaxed.cif,0.997929,-0.2754464759431498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3Hg(Sb2Se5)2_relaxed.cif,-0.43309823,Cd3Hg(Sb2Se5)2,2.9444444444444446,0.7049209744694178
DiffCSP-gen,formula_Ce(NiAs)2_relaxed.cif,-0.001500763,-1.1349387461798997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(NiAs)2_relaxed.cif,-0.8288541,Ce(NiAs)2,6.4,4.800000000000001
DiffCSP-gen,formula_CrFeP_relaxed.cif,-0.000572294,-2.364013114571572e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrFeP_relaxed.cif,-0.53317356,CrFeP,4.666666666666667,1.699673171197595
DiffCSP-gen,formula_Ce(MnSi)2_relaxed.cif,-0.0012294278,-1.942793554309671e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(MnSi)2_relaxed.cif,-0.5858182,Ce(MnSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_Bi3P4O13_relaxed.cif,0.9997443,-0.423949312448542,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi3P4O13_relaxed.cif,-2.3130293,Bi3P4O13,1.8,1.0295630140987
DiffCSP-gen,formula_Ca2Ag4Ge_relaxed.cif,-0.00058763474,-0.0284696487045708,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Ag4Ge_relaxed.cif,-0.33852464,Ca2Ag4Ge,6.0,1.8516401995451028
DiffCSP-gen,formula_Co2MoRh_relaxed.cif,-0.0021414831,-7.271014328850876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2MoRh_relaxed.cif,-0.11485785,Co2MoRh,12.0,0.0
DiffCSP-gen,formula_CaEuHg2_relaxed.cif,-0.0007990226,-3.5124309935718653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaEuHg2_relaxed.cif,-0.5632024,CaEuHg2,8.0,0.0
DiffCSP-gen,formula_CeSiGeOs2_relaxed.cif,-0.0010096207,-0.0430194246432529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSiGeOs2_relaxed.cif,-0.5827525,CeSiGeOs2,6.8,4.621688003316537
DiffCSP-gen,formula_CrFeCo10B5P_relaxed.cif,-0.0021151789,-1.9382918690265607,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrFeCo10B5P_relaxed.cif,-0.32399613,CrFeCo10B5P,3.9444444444444446,1.7471316881684875
DiffCSP-gen,formula_CaTlCl3_relaxed.cif,0.9993596,-1.3752442838875991,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaTlCl3_relaxed.cif,-2.2034972,CaTlCl3,3.0,1.5491933384829668
DiffCSP-gen,formula_Ca2LaTl2CuBiPtO9F_relaxed.cif,0.0030125529,-6.150628345101836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2LaTl2CuBiPtO9F_relaxed.cif,-2.1319761,Ca2LaTl2CuBiPtO9F,2.7222222222222223,1.8798804795209592
DiffCSP-gen,formula_CeAlCuSn_relaxed.cif,3.88287e-05,-1.4069407330952584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAlCuSn_relaxed.cif,-0.3561549,CeAlCuSn,12.0,0.0
DiffCSP-gen,formula_Ca2InNiGe2_relaxed.cif,-0.0003824383,-0.0440845594804199,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2InNiGe2_relaxed.cif,-0.57101315,Ca2InNiGe2,4.333333333333333,3.0368111930481
DiffCSP-gen,formula_CdTeAu_relaxed.cif,-0.0013553277,-0.5217657972121703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdTeAu_relaxed.cif,-0.26586094,CdTeAu,5.333333333333333,0.4714045207910317
DiffCSP-gen,formula_CeCo2(NiSn2)2_relaxed.cif,0.00049569085,-0.1029159421775611,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeCo2(NiSn2)2_relaxed.cif,-0.30324727,CeCo2(NiSn2)2,5.111111111111111,1.5947444549341472
DiffCSP-gen,formula_Cl2_relaxed.cif,0.001947023,-3.7051849989760375,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cl2_relaxed.cif,-0.5056976,Cl2,4.0,0.0
DiffCSP-gen,formula_Ce3As5_relaxed.cif,-0.00089960545,-0.0216063898455264,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3As5_relaxed.cif,-1.1461755,Ce3As5,4.75,2.8613807855648994
DiffCSP-gen,formula_CeZrNi14BC_relaxed.cif,-0.00014247,-0.7120202108467657,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZrNi14BC_relaxed.cif,-0.25487837,CeZrNi14BC,7.277777777777778,5.118653854672204
DiffCSP-gen,formula_BeRu_relaxed.cif,-0.0019090734,-2.5346813314724e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeRu_relaxed.cif,-0.28978083,BeRu,8.0,0.0
DiffCSP-gen,formula_CePd2Pt3_relaxed.cif,-0.0008187145,-0.040559345791111,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePd2Pt3_relaxed.cif,-0.7110187,CePd2Pt3,8.0,2.0
DiffCSP-gen,formula_CdCuSe4_relaxed.cif,0.8814753,-1.102167967350167e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdCuSe4_relaxed.cif,-0.40559447,CdCuSe4,3.0,2.160246899469287
DiffCSP-gen,formula_CaCeTlBi_relaxed.cif,-5.6754798e-05,-0.092834344839589,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCeTlBi_relaxed.cif,-0.5794368,CaCeTlBi,7.25,0.82915619758885
DiffCSP-gen,formula_Cd2GaSnSe4_relaxed.cif,1.0000972,-0.1913588245751818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2GaSnSe4_relaxed.cif,-0.65231645,Cd2GaSnSe4,3.5,0.7071067811865476
DiffCSP-gen,formula_Co2Ag7O9_relaxed.cif,-0.0017423294,-1.6113785129964942,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2Ag7O9_relaxed.cif,-0.6108078,Co2Ag7O9,2.611111111111111,0.950957931590205
DiffCSP-gen,formula_CeMgAg2_relaxed.cif,-0.0003753677,-8.942778880336535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgAg2_relaxed.cif,-0.17115068,CeMgAg2,8.0,0.0
DiffCSP-gen,formula_Ca2Cu3S4_relaxed.cif,1.0019207,-0.2494783392297346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Cu3S4_relaxed.cif,-1.2305841,Ca2Cu3S4,3.2222222222222223,1.227262335243029
DiffCSP-gen,formula_Bi6S3Cl7_relaxed.cif,1.0018818,-1.2274222356530846,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi6S3Cl7_relaxed.cif,-1.0735841,Bi6S3Cl7,2.5,1.118033988749895
DiffCSP-gen,formula_CdInHg2_relaxed.cif,-0.0017431751,-0.2266323310516395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdInHg2_relaxed.cif,-0.023947686,CdInHg2,8.0,0.0
DiffCSP-gen,formula_CoC2O5_relaxed.cif,0.99889946,-1.253725129255254,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoC2O5_relaxed.cif,-1.5401114,CoC2O5,1.625,0.8569568250501305
DiffCSP-gen,formula_CaMn4O8_relaxed.cif,0.9957752,-0.0556747456093145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMn4O8_relaxed.cif,-2.1160982,CaMn4O8,3.4615384615384617,1.336780553614059
DiffCSP-gen,formula_CdPt2_relaxed.cif,-0.0008746721,-7.275515710598188e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdPt2_relaxed.cif,-0.17875426,CdPt2,12.0,0.0
DiffCSP-gen,formula_CaGePt_relaxed.cif,-0.0001925528,-3.089686805348171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaGePt_relaxed.cif,-0.9427725,CaGePt,6.0,4.242640687119285
DiffCSP-gen,formula_CaIn2CuGe_relaxed.cif,4.401803e-05,-0.0532158775272712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaIn2CuGe_relaxed.cif,-0.295056,CaIn2CuGe,5.2,5.5641710972974225
DiffCSP-gen,formula_Cd6BrO7_relaxed.cif,1.000287,-0.0918400537053104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd6BrO7_relaxed.cif,-1.1991287,Cd6BrO7,3.4285714285714284,1.5452362609131383
DiffCSP-gen,formula_Ca3AlSi3_relaxed.cif,-0.0004572533,-0.032414498694241,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3AlSi3_relaxed.cif,-0.4474107,Ca3AlSi3,4.0,1.6903085094570331
DiffCSP-gen,formula_CeZn3Pd2_relaxed.cif,-0.00034848228,-7.340942858285475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZn3Pd2_relaxed.cif,-0.5713139,CeZn3Pd2,7.0,1.0
DiffCSP-gen,formula_C4SF13_relaxed.cif,1.0019473,-0.7989941944871334,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_C4SF13_relaxed.cif,-1.8651676,C4SF13,1.5,1.0137937550497031
DiffCSP-gen,formula_CoCl2_relaxed.cif,1.0023196,-0.0517460801377958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoCl2_relaxed.cif,-1.0126712,CoCl2,2.6666666666666665,0.9428090415820635
DiffCSP-gen,formula_Cd3In3AgTe7S2_relaxed.cif,0.997578,-0.0638485234948394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3In3AgTe7S2_relaxed.cif,-0.55512035,Cd3In3AgTe7S2,3.0625,0.5555121510822243
DiffCSP-gen,formula_Ca2CrAgO4_relaxed.cif,0.99967325,-1.2664282025403528,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2CrAgO4_relaxed.cif,-2.340187,Ca2CrAgO4,3.0,2.1213203435596424
DiffCSP-gen,formula_Co9Ni_relaxed.cif,-0.00143506,-8.236216520658732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co9Ni_relaxed.cif,0.020837545,Co9Ni,12.0,0.0
DiffCSP-gen,formula_Ca2AcMg_relaxed.cif,-0.0012797639,-6.950372298749692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2AcMg_relaxed.cif,-0.011706814,Ca2AcMg,12.0,0.0
DiffCSP-gen,formula_Ca7AgSeS3_relaxed.cif,1.0005,-0.023060743600382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca7AgSeS3_relaxed.cif,-1.6250384,Ca7AgSeS3,4.416666666666667,1.0374916331657276
DiffCSP-gen,formula_Ce(AsPd)2_relaxed.cif,-5.6944788e-05,-5.197129059722525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(AsPd)2_relaxed.cif,-0.82291234,Ce(AsPd)2,6.8,4.621688003316537
DiffCSP-gen,formula_C2SI5_relaxed.cif,1.0002887,-0.076764034127879,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_C2SI5_relaxed.cif,0.17184463,C2SI5,1.25,0.6614378277661477
DiffCSP-gen,formula_Cr2AgF12_relaxed.cif,0.9939817,-0.0946297269957643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2AgF12_relaxed.cif,-2.1710837,Cr2AgF12,1.8666666666666667,1.783878421367953
DiffCSP-gen,formula_BrNO2_relaxed.cif,0.99883425,-0.6715980568752595,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BrNO2_relaxed.cif,-0.64798427,BrNO2,1.25,0.4330127018922193
DiffCSP-gen,formula_CoNiGeB7RuRhW8_relaxed.cif,0.00049708784,-1.382510457191518e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoNiGeB7RuRhW8_relaxed.cif,-0.27414966,CoNiGeB7RuRhW8,3.5,1.9621416870348585
DiffCSP-gen,formula_Co2Si_relaxed.cif,0.0012471117,-3.10445687041526e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2Si_relaxed.cif,-0.2896132,Co2Si,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_CeGa2_relaxed.cif,0.0002878271,-8.875644993277922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGa2_relaxed.cif,-0.5916025,CeGa2,5.333333333333333,3.299831645537222
DiffCSP-gen,formula_BeSiB_relaxed.cif,0.00028482452,-0.7410918034410078,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeSiB_relaxed.cif,0.06691025,BeSiB,4.0,1.4142135623730951
DiffCSP-gen,formula_Ce(SiOs)2_relaxed.cif,-0.0011101812,-1.0025502508896777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(SiOs)2_relaxed.cif,-0.6988206,Ce(SiOs)2,6.8,4.621688003316537
DiffCSP-gen,formula_Ca_relaxed.cif,-0.0025935844,-7.64156606596694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca_relaxed.cif,0.0052183867,Ca,8.0,0.0
DiffCSP-gen,formula_Cs2(HO)9_relaxed.cif,0.9987978,-2.1861870232527743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2(HO)9_relaxed.cif,-1.2896746,Cs2(HO)9,2.1,2.736786436680802
DiffCSP-gen,formula_Ca4Ni_relaxed.cif,-0.0018501058,-1.1640403452212772e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4Ni_relaxed.cif,-0.033670947,Ca4Ni,2.4,1.8547236990991407
DiffCSP-gen,formula_Ca2Al2P3O13_relaxed.cif,0.99989474,-0.7010370362533855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Al2P3O13_relaxed.cif,-3.0632567,Ca2Al2P3O13,2.05,1.4654350889752845
DiffCSP-gen,formula_CoAs2P(SO6)2_relaxed.cif,0.99996173,-0.9083707465915865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoAs2P(SO6)2_relaxed.cif,-1.7236116,CoAs2P(SO6)2,1.7777777777777777,0.7856742013183862
DiffCSP-gen,formula_Ca4As4Rh5_relaxed.cif,-0.0010057725,-0.0472912502108272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4As4Rh5_relaxed.cif,-0.8818141,Ca4As4Rh5,3.769230769230769,1.4756404687116063
DiffCSP-gen,formula_CaHf3AgSn3As5PdW2I_relaxed.cif,0.00022601709,-1.5596946123953852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaHf3AgSn3As5PdW2I_relaxed.cif,-0.51667964,CaHf3AgSn3As5PdW2I,4.647058823529412,1.5696075369560392
DiffCSP-gen,formula_CeEuNiBi2O6F_relaxed.cif,3.3587217e-05,-3.479592307599103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeEuNiBi2O6F_relaxed.cif,-2.4476306,CeEuNiBi2O6F,2.6666666666666665,1.4337208778404378
DiffCSP-gen,formula_Cr2Sb5Mo8_relaxed.cif,-0.00015616044,-0.7338037158843035,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2Sb5Mo8_relaxed.cif,0.077116534,Cr2Sb5Mo8,6.466666666666667,1.4079141387961915
DiffCSP-gen,formula_CaDyAl2In2Ga2FePd7_relaxed.cif,-0.0010990091,-0.0156673740195071,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaDyAl2In2Ga2FePd7_relaxed.cif,-0.65431666,CaDyAl2In2Ga2FePd7,5.375,1.7275343701356567
DiffCSP-gen,formula_CaHg2S4O13_relaxed.cif,0.9979687,-1.0313588605834956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaHg2S4O13_relaxed.cif,-1.77496,CaHg2S4O13,1.9,1.374772708486752
DiffCSP-gen,formula_Ca3Al7_relaxed.cif,-0.0011006594,-2.030348689980552e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Al7_relaxed.cif,-0.2966927,Ca3Al7,5.6,3.5832945734337835
DiffCSP-gen,formula_Co3Se2O9_relaxed.cif,0.9992995,-0.2190200550767653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3Se2O9_relaxed.cif,-1.1946176,Co3Se2O9,2.0,1.2535663410560174
DiffCSP-gen,formula_CaPmMgPb_relaxed.cif,-0.00095717236,-0.6668218112429679,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPmMgPb_relaxed.cif,-0.4183135,CaPmMgPb,8.0,0.0
DiffCSP-gen,formula_CeThHgBi_relaxed.cif,-0.0019046552,-1.967269321149556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeThHgBi_relaxed.cif,-0.45379746,CeThHgBi,12.0,0.0
DiffCSP-gen,formula_BiH4S2O13_relaxed.cif,0.99906695,-2.255955730907868,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiH4S2O13_relaxed.cif,-1.3918034,BiH4S2O13,1.5,0.8660254037844386
DiffCSP-gen,formula_Co_relaxed.cif,-0.0022341497,-1.541760003604642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co_relaxed.cif,0.0344515,Co,12.0,0.0
DiffCSP-gen,formula_CeU(CuGe)2_relaxed.cif,-0.0005728118,-1.0896852454806265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeU(CuGe)2_relaxed.cif,-0.23196748,CeU(CuGe)2,4.833333333333333,1.2133516482134197
DiffCSP-gen,formula_CdI9_relaxed.cif,0.9975524,-1.1129775883666368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdI9_relaxed.cif,-0.4655808,CdI9,2.25,1.4448183276799889
DiffCSP-gen,formula_CaAl2NiGe_relaxed.cif,0.00045305863,-0.0968709681919323,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAl2NiGe_relaxed.cif,-0.5456657,CaAl2NiGe,4.4,4.029888335921977
DiffCSP-gen,formula_CaSn9(SeO)3_relaxed.cif,0.00024611503,-5.140668016698006,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSn9(SeO)3_relaxed.cif,-1.1097887,CaSn9(SeO)3,2.375,1.4523687548277813
DiffCSP-gen,formula_Ce4Pd3_relaxed.cif,-0.00026369467,-0.049729771481779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce4Pd3_relaxed.cif,-0.57327056,Ce4Pd3,6.285714285714286,1.2777531299998797
DiffCSP-gen,formula_Ca2Y2Ni2N5O_relaxed.cif,-0.00015060976,-1.8995535198373863,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Y2Ni2N5O_relaxed.cif,-1.2360444,Ca2Y2Ni2N5O,2.6666666666666665,1.9293061504650377
DiffCSP-gen,formula_Co2Hg2Te2SeS_relaxed.cif,-0.0005046502,-0.2468946155772662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2Hg2Te2SeS_relaxed.cif,-0.4228784,Co2Hg2Te2SeS,2.125,0.33071891388307384
DiffCSP-gen,formula_Cd3In(SbSe3)3_relaxed.cif,0.99810433,-0.7393583521740403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3In(SbSe3)3_relaxed.cif,-0.5619769,Cd3In(SbSe3)3,3.125,0.7806247497997998
DiffCSP-gen,formula_Cr10GaFeGe_relaxed.cif,-0.001356557,-0.0270667064794346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr10GaFeGe_relaxed.cif,-0.007425368,Cr10GaFeGe,6.6923076923076925,1.4876215081395165
DiffCSP-gen,formula_Cs2H11C4O3_relaxed.cif,0.99924946,-0.3344556655872746,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2H11C4O3_relaxed.cif,-0.7019514,Cs2H11C4O3,1.55,0.8046738469715542
DiffCSP-gen,formula_CoPd7_relaxed.cif,0.00018074363,-1.0558365073720684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoPd7_relaxed.cif,-0.03335792,CoPd7,12.0,0.0
DiffCSP-gen,formula_Ce2AgPd5_relaxed.cif,-0.00093235075,-5.239514027772899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2AgPd5_relaxed.cif,-0.7250842,Ce2AgPd5,12.0,0.0
DiffCSP-gen,formula_Ca2NiPd_relaxed.cif,-0.0015982948,-0.0441509718087268,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2NiPd_relaxed.cif,-0.4716273,Ca2NiPd,4.5,2.5
DiffCSP-gen,formula_CoPS6_relaxed.cif,0.0017521083,-0.9258400645024452,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoPS6_relaxed.cif,-0.56113946,CoPS6,2.5,1.3228756555322954
DiffCSP-gen,formula_Cd3Pb_relaxed.cif,-0.0025463924,-5.650619944601136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd3Pb_relaxed.cif,-0.003633991,Cd3Pb,12.0,0.0
DiffCSP-gen,formula_Co2Cu4AgO9_relaxed.cif,-0.00043924153,-0.0122535982973399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2Cu4AgO9_relaxed.cif,-0.92552114,Co2Cu4AgO9,3.25,0.9682458365518543
DiffCSP-gen,formula_CaCuAs_relaxed.cif,-0.00037506223,-1.2541984372071316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCuAs_relaxed.cif,-0.7876215,CaCuAs,6.0,4.242640687119285
DiffCSP-gen,formula_CrNi3_relaxed.cif,0.0005376786,-1.881853984380622,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrNi3_relaxed.cif,-0.02534403,CrNi3,12.0,0.0
DiffCSP-gen,formula_CeAu3_relaxed.cif,0.00055309385,-6.428545021035244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAu3_relaxed.cif,-0.61537814,CeAu3,10.5,0.8660254037844386
DiffCSP-gen,formula_Cs(PO2)3_relaxed.cif,1.0002613,-1.1284011206406224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs(PO2)3_relaxed.cif,-2.3984566,Cs(PO2)3,2.1,1.0908712114635717
DiffCSP-gen,formula_BeNiRuW_relaxed.cif,-0.00080083683,-0.5207391924994449,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeNiRuW_relaxed.cif,-0.053579718,BeNiRuW,8.0,0.0
DiffCSP-gen,formula_CaBi4PbO10_relaxed.cif,1.0013759,-1.0351369468072589,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaBi4PbO10_relaxed.cif,-1.7150755,CaBi4PbO10,3.5625,1.27322179921646
DiffCSP-gen,formula_Co12Ge_relaxed.cif,-0.0008681156,-0.0199642582521765,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co12Ge_relaxed.cif,0.14566031,Co12Ge,5.6923076923076925,2.671346977566975
DiffCSP-gen,formula_CdCoCuNiPPt2_relaxed.cif,-0.0015077107,-0.1295656962545248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdCoCuNiPPt2_relaxed.cif,-0.2561133,CdCoCuNiPPt2,6.285714285714286,4.199125273342592
DiffCSP-gen,formula_CaTlCdPb_relaxed.cif,-0.00081188977,-0.0020717716328252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaTlCdPb_relaxed.cif,-0.3147925,CaTlCdPb,12.0,0.0
DiffCSP-gen,formula_Co4B3_relaxed.cif,-0.0012870952,-0.0787759297318376,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co4B3_relaxed.cif,-0.36177877,Co4B3,4.571428571428571,1.761261143705422
DiffCSP-gen,formula_Cd2In4Se3S5_relaxed.cif,1.000452,-0.1656901756234987,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2In4Se3S5_relaxed.cif,-0.87822604,Cd2In4Se3S5,4.571428571428571,0.9035079029052514
DiffCSP-gen,formula_CoCu2B2O7_relaxed.cif,0.002922859,-0.1871737764896716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoCu2B2O7_relaxed.cif,-1.724764,CoCu2B2O7,2.25,1.299038105676658
DiffCSP-gen,formula_CaMn2O4_relaxed.cif,0.99575603,-2.365300382282576e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMn2O4_relaxed.cif,-2.3590355,CaMn2O4,3.2857142857142856,1.7899948694488097
DiffCSP-gen,formula_CdRh3_relaxed.cif,-0.0016389713,2.7623336680007136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdRh3_relaxed.cif,-0.0097852945,CdRh3,12.0,0.0
DiffCSP-gen,formula_Ca2Hf2MgBiO8_relaxed.cif,0.9988469,-2.315666396703561,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Hf2MgBiO8_relaxed.cif,-3.3121014,Ca2Hf2MgBiO8,3.2142857142857144,1.6978377605721018
DiffCSP-gen,formula_CaSc4UNiO9_relaxed.cif,0.003399551,-0.1796147738959136,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSc4UNiO9_relaxed.cif,-3.394264,CaSc4UNiO9,4.3125,0.982264602843857
DiffCSP-gen,formula_CeCdAu_relaxed.cif,0.0002921261,-5.082177525530696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeCdAu_relaxed.cif,-0.51603293,CeCdAu,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_CoPtSe3_relaxed.cif,0.0019098297,-0.0288443236621733,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoPtSe3_relaxed.cif,-0.5137644,CoPtSe3,4.8,0.9797958971132713
DiffCSP-gen,formula_CaScO3_relaxed.cif,1.0005841,-1.2019674005457053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaScO3_relaxed.cif,-3.2938073,CaScO3,3.2,1.5999999999999999
DiffCSP-gen,formula_Ce4Mg7SiNi5_relaxed.cif,-0.00046522915,-1.4117910021958782,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce4Mg7SiNi5_relaxed.cif,-0.3167006,Ce4Mg7SiNi5,4.647058823529412,2.2476439028873885
DiffCSP-gen,formula_Ca2AlPO6_relaxed.cif,1.0003221,-1.3214270439738889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2AlPO6_relaxed.cif,-3.3030124,Ca2AlPO6,2.15,1.49248115565993
DiffCSP-gen,formula_CoF2_relaxed.cif,1.001575,-1.0508246121137834,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoF2_relaxed.cif,-2.3386858,CoF2,4.0,1.4142135623730951
DiffCSP-gen,formula_BeRh_relaxed.cif,-0.0023321807,2.7666258619423227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeRh_relaxed.cif,-0.61294353,BeRh,8.0,0.0
DiffCSP-gen,formula_CeN_relaxed.cif,-0.0012934878,-1.1275524861439588e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeN_relaxed.cif,-1.6963918,CeN,6.0,0.0
DiffCSP-gen,formula_Ce2GaSi3_relaxed.cif,0.00022587925,-0.0564367849233614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2GaSi3_relaxed.cif,-0.64712644,Ce2GaSi3,6.0,4.242640687119285
DiffCSP-gen,formula_Cd6S9I_relaxed.cif,0.99927366,-0.2511598388805722,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd6S9I_relaxed.cif,-0.7587676,Cd6S9I,3.125,1.0532687216470449
DiffCSP-gen,formula_CeTiAl11Pt3_relaxed.cif,0.00037484244,-1.886055879843633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeTiAl11Pt3_relaxed.cif,-0.6617509,CeTiAl11Pt3,5.375,1.964529205687714
DiffCSP-gen,formula_CeO2_relaxed.cif,0.25897697,-1.2662963937687306,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeO2_relaxed.cif,-3.7772799,CeO2,4.111111111111111,1.1967032904743342
DiffCSP-gen,formula_Ca2ScO4_relaxed.cif,0.9990903,-4.056037599437124,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2ScO4_relaxed.cif,-3.2158163,Ca2ScO4,2.857142857142857,1.3552618543578767
DiffCSP-gen,formula_Ca4TaCo(CuO5)2_relaxed.cif,-0.0010389648,-6.9118738459227975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4TaCo(CuO5)2_relaxed.cif,-2.5713518,Ca4TaCo(CuO5)2,3.1666666666666665,1.6414763002993509
DiffCSP-gen,formula_CeZnSn_relaxed.cif,-0.00044024363,-0.1493168798388678,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZnSn_relaxed.cif,-0.50673425,CeZnSn,6.0,4.242640687119285
DiffCSP-gen,formula_Ce3Gd2ZrGe10_relaxed.cif,-0.00034658238,-0.0370799341729793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3Gd2ZrGe10_relaxed.cif,-0.7254751,Ce3Gd2ZrGe10,5.0,2.7838821814150108
DiffCSP-gen,formula_Cd8PbBrO10_relaxed.cif,0.14398254,-0.1769226137528619,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd8PbBrO10_relaxed.cif,-1.2622657,Cd8PbBrO10,3.55,0.7399324293474372
DiffCSP-gen,formula_CoB2O5F3_relaxed.cif,1.0007054,-0.4268232860654314,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoB2O5F3_relaxed.cif,-2.0065143,CoB2O5F3,1.7272727272727273,1.0523488093445659
DiffCSP-gen,formula_BeFeRu2_relaxed.cif,-0.0010628253,-1.2332073023852574e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeFeRu2_relaxed.cif,-0.020874932,BeFeRu2,8.0,0.0
DiffCSP-gen,formula_Ca2Mg_relaxed.cif,-0.001643382,-8.614679540087698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Mg_relaxed.cif,0.014472276,Ca2Mg,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_CaCd2SiSeI_relaxed.cif,0.9964553,-0.1365718118613872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCd2SiSeI_relaxed.cif,-0.7888582,CaCd2SiSeI,3.0,1.0
DiffCSP-gen,formula_CaSbPd_relaxed.cif,-0.00090577826,-6.645597602747587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSbPd_relaxed.cif,-0.98406756,CaSbPd,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_CaNdMgCd_relaxed.cif,-0.0006456524,-4.997306863801426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaNdMgCd_relaxed.cif,-0.24124432,CaNdMgCd,8.0,0.0
DiffCSP-gen,formula_CeRh2_relaxed.cif,-0.0026608147,-0.9178182478967988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeRh2_relaxed.cif,-0.6907152,CeRh2,6.0,2.160246899469287
DiffCSP-gen,formula_Ca4Mn2FeWO12_relaxed.cif,0.9995425,-0.2561715484670303,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca4Mn2FeWO12_relaxed.cif,-2.6022656,Ca4Mn2FeWO12,3.3,1.8734993995195193
DiffCSP-gen,formula_CrGa_relaxed.cif,0.00018604845,-1.1275913827609478,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrGa_relaxed.cif,-0.0074631274,CrGa,8.0,0.0
DiffCSP-gen,formula_CeSmSn2_relaxed.cif,0.00015382841,-1.1241986203602472,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeSmSn2_relaxed.cif,-0.68212104,CeSmSn2,12.0,0.0
DiffCSP-gen,formula_CaCuO2_relaxed.cif,0.99691117,-0.4531867718063705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCuO2_relaxed.cif,-2.1141376,CaCuO2,2.5,1.118033988749895
DiffCSP-gen,formula_CdAg3_relaxed.cif,-0.0010150895,-7.863169549421809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdAg3_relaxed.cif,0.003694728,CdAg3,12.0,0.0
DiffCSP-gen,formula_C2F7_relaxed.cif,1.0010278,-2.526298889677182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_C2F7_relaxed.cif,-2.0365822,C2F7,1.5555555555555556,1.0657403385139377
DiffCSP-gen,formula_BiSb_relaxed.cif,0.0014283918,-2.240153335645137,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiSb_relaxed.cif,0.0069186687,BiSb,6.0,0.0
DiffCSP-gen,formula_CdCu7O11F_relaxed.cif,-0.00341193,-0.01669207835449,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdCu7O11F_relaxed.cif,-0.9331988,CdCu7O11F,3.45,1.023474474522936
DiffCSP-gen,formula_CaMnHg4(TeO5)2_relaxed.cif,0.9996835,-0.1310428878575397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMnHg4(TeO5)2_relaxed.cif,-1.4128618,CaMnHg4(TeO5)2,2.388888888888889,1.5325682471259692
DiffCSP-gen,formula_CrCo(Sb3Ru)2_relaxed.cif,5.632639e-05,-0.2577494026312317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrCo(Sb3Ru)2_relaxed.cif,-0.2512523,CrCo(Sb3Ru)2,4.9,2.6627053911388696
DiffCSP-gen,formula_Bi4P3O13_relaxed.cif,1.0005057,-1.633822243763999,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi4P3O13_relaxed.cif,-2.3076146,Bi4P3O13,2.05,1.2835497652993437
DiffCSP-gen,formula_C3NO10_relaxed.cif,0.99784553,-0.6132309222003017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_C3NO10_relaxed.cif,-1.1344297,C3NO10,1.4285714285714286,0.7284313590846835
DiffCSP-gen,formula_CaEuUTe8Pt3_relaxed.cif,0.00029792264,-0.032092894857637,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaEuUTe8Pt3_relaxed.cif,-1.2849451,CaEuUTe8Pt3,3.857142857142857,2.2632827882506943
DiffCSP-gen,formula_Ca3Cd_relaxed.cif,-0.0036917776,-1.1792593457833742,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Cd_relaxed.cif,-0.05805604,Ca3Cd,8.0,0.0
DiffCSP-gen,formula_BiO2_relaxed.cif,0.004035253,-4.603696319658476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiO2_relaxed.cif,-1.3955243,BiO2,3.5555555555555554,1.7708197167232473
DiffCSP-gen,formula_Cs2CeGdI6_relaxed.cif,0.00037440658,-4.79414653423564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2CeGdI6_relaxed.cif,-1.5879612,Cs2CeGdI6,4.8,3.919183588453085
DiffCSP-gen,formula_CaYbCeAu_relaxed.cif,-7.374585e-05,-1.2770475465713838,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaYbCeAu_relaxed.cif,-0.32283866,CaYbCeAu,8.0,0.0
DiffCSP-gen,formula_CrGa2Fe_relaxed.cif,-0.0006048046,-0.1816684018296727,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrGa2Fe_relaxed.cif,-0.06762815,CrGa2Fe,12.0,0.0
DiffCSP-gen,formula_Ce3Al2Ni13_relaxed.cif,-0.0003219135,-1.1866307225189774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3Al2Ni13_relaxed.cif,-0.46634647,Ce3Al2Ni13,6.833333333333333,1.2583057392117916
DiffCSP-gen,formula_Cd2Ge5_relaxed.cif,0.00019030645,-0.160557742941455,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2Ge5_relaxed.cif,0.10051775,Cd2Ge5,4.214285714285714,0.5578749768504754
DiffCSP-gen,formula_BeCoSiPd_relaxed.cif,0.0002619475,-9.700826819758933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeCoSiPd_relaxed.cif,-0.49662888,BeCoSiPd,8.0,0.0
DiffCSP-gen,formula_CaInGaAg_relaxed.cif,-0.0016247183,-0.4329611485319097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaInGaAg_relaxed.cif,-0.3245927,CaInGaAg,8.0,0.0
DiffCSP-gen,formula_Co3O7_relaxed.cif,1.0022105,-0.2149585838271838,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3O7_relaxed.cif,-0.93426657,Co3O7,2.7,1.2688577540449522
DiffCSP-gen,formula_Cr3F13_relaxed.cif,1.0018868,-0.9193613460293468,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr3F13_relaxed.cif,-2.247355,Cr3F13,1.625,1.3169567191065923
DiffCSP-gen,formula_Cd2Cu3S5_relaxed.cif,0.9972255,-0.0229895811976543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd2Cu3S5_relaxed.cif,-0.59729916,Cd2Cu3S5,2.95,1.0712142642814275
DiffCSP-gen,formula_CeZn5_relaxed.cif,-0.0014071204,-1.2506434354502474e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeZn5_relaxed.cif,-0.26726297,CeZn5,7.0,1.0
DiffCSP-gen,formula_CaAgF3_relaxed.cif,1.0007786,-1.4158308973527391,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAgF3_relaxed.cif,-2.9858143,CaAgF3,3.6,1.2000000000000002
DiffCSP-gen,formula_Bi6TeSe7_relaxed.cif,0.9985347,-0.6152843118173854,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi6TeSe7_relaxed.cif,-0.40028268,Bi6TeSe7,3.5714285714285716,0.9793792286287205
DiffCSP-gen,formula_Ce(GeAu)2_relaxed.cif,0.0015530027,-5.871615401948005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(GeAu)2_relaxed.cif,-0.52477795,Ce(GeAu)2,6.8,4.621688003316537
DiffCSP-gen,formula_Cr11Ni_relaxed.cif,-0.0011277571,-1.333949310805918e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr11Ni_relaxed.cif,0.045122504,Cr11Ni,8.0,0.0
DiffCSP-gen,formula_Ca2BCl2O3_relaxed.cif,0.99931383,-1.8821070278066927,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2BCl2O3_relaxed.cif,-3.0494168,Ca2BCl2O3,2.5,1.224744871391589
DiffCSP-gen,formula_Bi19Pt_relaxed.cif,0.0020045564,-0.411547613272931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi19Pt_relaxed.cif,-0.11113916,Bi19Pt,3.75,1.5771810295587503
DiffCSP-gen,formula_CrGe3S8_relaxed.cif,0.99632454,-0.5856294425706298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrGe3S8_relaxed.cif,-0.77784884,CrGe3S8,2.75,0.924211375534118
DiffCSP-gen,formula_CaMg(TiS2)4_relaxed.cif,0.00059171766,-1.362927319329991e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMg(TiS2)4_relaxed.cif,-1.7959613,CaMg(TiS2)4,4.714285714285714,1.1605769149479945
DiffCSP-gen,formula_CdPd2_relaxed.cif,-0.00012172386,-3.9803907535287167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdPd2_relaxed.cif,-0.33787164,CdPd2,12.0,0.0
DiffCSP-gen,formula_CdPb2WO6_relaxed.cif,0.9966401,-0.1220023511865608,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdPb2WO6_relaxed.cif,-1.8187745,CdPb2WO6,3.0,2.449489742783178
DiffCSP-gen,formula_Ca2CdMoO6_relaxed.cif,0.99787426,-0.4094733190177625,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2CdMoO6_relaxed.cif,-2.4597964,Ca2CdMoO6,2.9,1.7578395831246947
DiffCSP-gen,formula_Ca(CdI4)2_relaxed.cif,0.9993397,-0.0658604319471748,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca(CdI4)2_relaxed.cif,-0.8090435,Ca(CdI4)2,2.5454545454545454,1.4373989364401725
DiffCSP-gen,formula_Ce(Sn3Pb)3_relaxed.cif,0.0005423352,-0.0225221591129715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(Sn3Pb)3_relaxed.cif,-0.12978317,Ce(Sn3Pb)3,7.461538461538462,1.78089798504465
DiffCSP-gen,formula_Ca6CeEuAs6_relaxed.cif,-0.0021047443,-6.836969326159435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca6CeEuAs6_relaxed.cif,-1.255176,Ca6CeEuAs6,5.071428571428571,1.1627728997214075
DiffCSP-gen,formula_Ca2Cd4Pd8Pb_relaxed.cif,-0.00027923658,-0.0119434268723305,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Cd4Pd8Pb_relaxed.cif,-0.49259773,Ca2Cd4Pd8Pb,8.133333333333333,1.4079141387961918
DiffCSP-gen,formula_Ca2UBiO4_relaxed.cif,0.9999722,-2.394942172597306,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2UBiO4_relaxed.cif,-2.9061654,Ca2UBiO4,2.75,1.3919410907075054
DiffCSP-gen,formula_Co3Se4_relaxed.cif,0.00023695827,-1.0754840310665956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co3Se4_relaxed.cif,-0.2540018,Co3Se4,5.142857142857143,0.8329931278350429
DiffCSP-gen,formula_Cr(WO4)2_relaxed.cif,0.99875045,-0.5236466362455601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr(WO4)2_relaxed.cif,-1.8592322,Cr(WO4)2,2.3636363636363638,0.8813963377120598
DiffCSP-gen,formula_CrInCu5Te8Cl_relaxed.cif,0.0059637465,-0.3184147999821783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrInCu5Te8Cl_relaxed.cif,-0.34168988,CrInCu5Te8Cl,3.75,1.8200274723201295
DiffCSP-gen,formula_CaCO3_relaxed.cif,1.0007306,-1.680780624935457,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCO3_relaxed.cif,-2.6623497,CaCO3,2.4,1.9595917942265424
DiffCSP-gen,formula_Ce5Ge2Au3_relaxed.cif,0.00080562383,-0.0423064603112102,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce5Ge2Au3_relaxed.cif,-0.6601906,Ce5Ge2Au3,4.2,2.227105745132009
DiffCSP-gen,formula_CeIn3FeS7_relaxed.cif,1.0039971,-0.2888139030782437,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeIn3FeS7_relaxed.cif,-1.1354313,CeIn3FeS7,3.25,1.1636866703140785
DiffCSP-gen,formula_Cd5InCuBi(Te4S)2_relaxed.cif,0.605652,-0.6673802554083804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd5InCuBi(Te4S)2_relaxed.cif,-0.46079528,Cd5InCuBi(Te4S)2,3.2222222222222223,1.6850834320114556
DiffCSP-gen,formula_Cr2(HO)5_relaxed.cif,0.99955225,-0.3748346837049561,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr2(HO)5_relaxed.cif,-1.6394075,Cr2(HO)5,1.75,1.5343293866268306
DiffCSP-gen,formula_Ce5P3_relaxed.cif,-0.00092260167,-1.3282248021353718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce5P3_relaxed.cif,-1.195658,Ce5P3,4.875,1.9324531042175384
DiffCSP-gen,formula_CeGa10Cu7_relaxed.cif,-0.0008899793,-1.13813326854754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGa10Cu7_relaxed.cif,-0.20261814,CeGa10Cu7,6.888888888888889,2.9228769862146455
DiffCSP-gen,formula_Ce8Co(PtSe4)2_relaxed.cif,-9.376183e-05,-0.0404779978554684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce8Co(PtSe4)2_relaxed.cif,-1.7791026,Ce8Co(PtSe4)2,4.473684210526316,2.0096719044249247
DiffCSP-gen,formula_Cd5I7_relaxed.cif,0.9975897,-0.563057863752956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd5I7_relaxed.cif,-0.69978166,Cd5I7,2.1666666666666665,0.8975274678557508
DiffCSP-gen,formula_CeGa4Si3_relaxed.cif,9.3489885e-05,-0.3363652501314335,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGa4Si3_relaxed.cif,-0.23596542,CeGa4Si3,4.25,1.8540496217739157
DiffCSP-gen,formula_CeNdSn3As2Se5_relaxed.cif,0.99671376,-2.1573136253220446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNdSn3As2Se5_relaxed.cif,-1.100356,CeNdSn3As2Se5,4.083333333333333,1.7057907908715602
DiffCSP-gen,formula_CeYTlIn2Ga6FeSn5Au3_relaxed.cif,0.0008517653,-0.5823060838860937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeYTlIn2Ga6FeSn5Au3_relaxed.cif,-0.30655962,CeYTlIn2Ga6FeSn5Au3,5.0,2.6076809620810595
DiffCSP-gen,formula_Ce3Pr3Cr3S11_relaxed.cif,-0.0004837215,-0.034603061140767,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3Pr3Cr3S11_relaxed.cif,-1.9175175,Ce3Pr3Cr3S11,3.8,2.0639767440550294
DiffCSP-gen,formula_CaEuIn2_relaxed.cif,-0.0006830543,-7.206113467732548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaEuIn2_relaxed.cif,-0.4516034,CaEuIn2,8.0,0.0
DiffCSP-gen,formula_CeAlPt_relaxed.cif,-0.00056592,-9.308561801950736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeAlPt_relaxed.cif,-1.0393939,CeAlPt,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Ce2Al3Ni4_relaxed.cif,-0.00057340413,-1.1249267767106164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Al3Ni4_relaxed.cif,-0.5969607,Ce2Al3Ni4,4.888888888888889,0.9938079899999066
DiffCSP-gen,formula_CoBO3_relaxed.cif,1.0001043,-1.028737110186194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoBO3_relaxed.cif,-1.9781661,CoBO3,1.9,1.3
DiffCSP-gen,formula_CaSmZn2_relaxed.cif,-0.00077647716,3.802530463545208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaSmZn2_relaxed.cif,-0.26397154,CaSmZn2,8.0,0.0
DiffCSP-gen,formula_Co5HO2F3_relaxed.cif,0.0042430684,-2.367220365646003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co5HO2F3_relaxed.cif,-1.2355366,Co5HO2F3,2.8181818181818183,1.3360853142453697
DiffCSP-gen,formula_CeThCd2_relaxed.cif,-0.0001519993,-0.4274226751239283,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeThCd2_relaxed.cif,-0.112069756,CeThCd2,8.0,0.0
DiffCSP-gen,formula_CeGaGe_relaxed.cif,-0.00018157065,-0.0221294428676214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeGaGe_relaxed.cif,-0.65983903,CeGaGe,4.0,1.4142135623730951
DiffCSP-gen,formula_BeGaFe2_relaxed.cif,-0.00078962,-2.659577066293119,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeGaFe2_relaxed.cif,-0.21317282,BeGaFe2,10.0,0.0
DiffCSP-gen,formula_Co5Ni(BiH2)2_relaxed.cif,-0.0008135289,-0.6992833902097121,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co5Ni(BiH2)2_relaxed.cif,0.0072705895,Co5Ni(BiH2)2,3.0833333333333335,1.6562172428626492
DiffCSP-gen,formula_CaMgGe_relaxed.cif,-0.0019531325,-1.4042224323477484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaMgGe_relaxed.cif,-0.5227539,CaMgGe,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_CrFeTe4_relaxed.cif,-0.000150159,-1.2574276554110038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrFeTe4_relaxed.cif,-0.25026047,CrFeTe4,4.0,1.4142135623730951
DiffCSP-gen,formula_CeYRu2_relaxed.cif,-0.000119458884,-8.118812409623399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeYRu2_relaxed.cif,-0.36207035,CeYRu2,8.0,0.0
DiffCSP-gen,formula_Ce3PrDyPd_relaxed.cif,-0.0010014847,-0.8096460059836403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3PrDyPd_relaxed.cif,-0.1637145,Ce3PrDyPd,8.666666666666666,3.5901098714230026
DiffCSP-gen,formula_CaPt5_relaxed.cif,-0.0034342445,-6.550660475147585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaPt5_relaxed.cif,-0.52802783,CaPt5,7.0,1.0
DiffCSP-gen,formula_CaGa2CuCl8_relaxed.cif,0.9996859,-0.8748808411876406,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaGa2CuCl8_relaxed.cif,-1.7113994,CaGa2CuCl8,2.5,1.118033988749895
DiffCSP-gen,formula_CaCeTl2_relaxed.cif,-0.0020404719,-5.6849279519462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaCeTl2_relaxed.cif,-0.30334765,CaCeTl2,8.0,0.0
DiffCSP-gen,formula_BiRhS_relaxed.cif,0.99715805,-0.0223613470018317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BiRhS_relaxed.cif,-0.5969372,BiRhS,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_Ce(GePd)2_relaxed.cif,0.00030317903,4.4009208668895454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(GePd)2_relaxed.cif,-0.7580693,Ce(GePd)2,6.8,4.621688003316537
DiffCSP-gen,formula_CaAlZnGe_relaxed.cif,-0.00018760934,-2.35442787530717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAlZnGe_relaxed.cif,-0.16173078,CaAlZnGe,3.0,2.9154759474226504
DiffCSP-gen,formula_Bi4O5_relaxed.cif,0.007603284,-2.3852031118569847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi4O5_relaxed.cif,-1.4819975,Bi4O5,2.9444444444444446,1.0258991840344105
DiffCSP-gen,formula_CeTe2Pb_relaxed.cif,0.0013783947,-1.166363206364298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeTe2Pb_relaxed.cif,-1.0329314,CeTe2Pb,6.0,0.0
DiffCSP-gen,formula_CePrAlAg_relaxed.cif,0.00012306869,-0.806629986976919,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CePrAlAg_relaxed.cif,-0.25064445,CePrAlAg,8.0,0.0
DiffCSP-gen,formula_Ca3Gd3O8_relaxed.cif,0.99871945,-0.1137557216114692,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3Gd3O8_relaxed.cif,-3.4779963,Ca3Gd3O8,5.285714285714286,1.2777531299998797
DiffCSP-gen,formula_CrBi5O9F_relaxed.cif,0.99955595,-2.2057932729002654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrBi5O9F_relaxed.cif,-1.8125508,CrBi5O9F,2.6875,1.3095204274848102
DiffCSP-gen,formula_CoNi3Sn5_relaxed.cif,0.0009674132,-1.0703513946488481e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoNi3Sn5_relaxed.cif,-0.1655772,CoNi3Sn5,5.055555555555555,1.614937983749848
DiffCSP-gen,formula_CeMgCu2_relaxed.cif,-0.0014204159,-9.08262280881101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeMgCu2_relaxed.cif,-0.12016508,CeMgCu2,8.0,0.0
DiffCSP-gen,formula_BeN_relaxed.cif,0.994727,-17.529161617319247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_BeN_relaxed.cif,-0.9638115,BeN,4.0,0.0
DiffCSP-gen,formula_Ca3MgAs2_relaxed.cif,-0.0025424138,-1.1165348471279293e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca3MgAs2_relaxed.cif,-1.0020672,Ca3MgAs2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Cs2B6HO11_relaxed.cif,0.99895823,-0.282996014745056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2B6HO11_relaxed.cif,-2.7133532,Cs2B6HO11,2.2,0.9797958971132712
DiffCSP-gen,formula_Ce3Cr(FeN2)2_relaxed.cif,-0.0013577789,-0.3900991466767047,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce3Cr(FeN2)2_relaxed.cif,-1.0986217,Ce3Cr(FeN2)2,2.9,1.1357816691600549
DiffCSP-gen,formula_Cs2B3O7_relaxed.cif,0.99950457,-0.5241583760353403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2B3O7_relaxed.cif,-2.4436376,Cs2B3O7,2.5833333333333335,1.1873172373979175
DiffCSP-gen,formula_Cs2InCuCl6_relaxed.cif,1.001128,-0.3179394653704548,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2InCuCl6_relaxed.cif,-1.7121947,Cs2InCuCl6,4.0,3.82099463490856
DiffCSP-gen,formula_CoGeO3_relaxed.cif,1.0020027,-1.654077526171712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoGeO3_relaxed.cif,-1.8110638,CoGeO3,2.6,1.6852299546352716
DiffCSP-gen,formula_CdO_relaxed.cif,0.99951744,-1.034076445073421e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdO_relaxed.cif,-1.3262535,CdO,5.0,0.0
DiffCSP-gen,formula_Cs2CrI6_relaxed.cif,0.9989742,-0.0309530044638271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2CrI6_relaxed.cif,-1.1728697,Cs2CrI6,4.0,4.546060565661952
DiffCSP-gen,formula_CrFe2(SN)2_relaxed.cif,-0.00071310624,-0.6855217577702304,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CrFe2(SN)2_relaxed.cif,-0.49002838,CrFe2(SN)2,2.5714285714285716,1.2936264483053452
DiffCSP-gen,formula_CaAlAs2_relaxed.cif,0.9843465,-4.710516483824273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CaAlAs2_relaxed.cif,-0.7454518,CaAlAs2,3.5,2.692582403567252
DiffCSP-gen,formula_CeIn(CuNi)2_relaxed.cif,-0.0005497895,-5.519158712624082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeIn(CuNi)2_relaxed.cif,-0.32861334,CeIn(CuNi)2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Cs2As2HO4_relaxed.cif,0.9992527,-0.076227062693981,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2As2HO4_relaxed.cif,-1.6804541,Cs2As2HO4,2.0,1.247219128924647
DiffCSP-gen,formula_Ce2Al5As4Au_relaxed.cif,3.803894e-05,-0.6567726221250112,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2Al5As4Au_relaxed.cif,-0.6896807,Ce2Al5As4Au,4.916666666666667,1.846543317180028
DiffCSP-gen,formula_Cs2BaYb(SO5)2_relaxed.cif,0.00062870234,-0.1629921750396036,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2BaYb(SO5)2_relaxed.cif,-2.2891054,Cs2BaYb(SO5)2,3.5,3.905124837953327
DiffCSP-gen,formula_Co2CuBiI6_relaxed.cif,1.0001637,-0.016299329863966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Co2CuBiI6_relaxed.cif,-0.29457343,Co2CuBiI6,2.3,1.4866068747318506
DiffCSP-gen,formula_Ca2CrGa2PtO8_relaxed.cif,0.9999858,-1.2556542286367165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2CrGa2PtO8_relaxed.cif,-2.3231583,Ca2CrGa2PtO8,2.5714285714285716,2.0603150145508513
DiffCSP-gen,formula_Cs2AlCoO4_relaxed.cif,0.9988209,-0.4213085968542708,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2AlCoO4_relaxed.cif,-2.1190503,Cs2AlCoO4,2.625,0.8569568250501305
DiffCSP-gen,formula_Cs2Al2CO7_relaxed.cif,0.998644,-0.2726620285657478,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2Al2CO7_relaxed.cif,-2.2275586,Cs2Al2CO7,3.0,1.9578900207451218
DiffCSP-gen,formula_CdPdPt2_relaxed.cif,-0.00030070543,-1.4132697911458325,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdPdPt2_relaxed.cif,-0.15462019,CdPdPt2,10.0,0.0
DiffCSP-gen,formula_Cd_relaxed.cif,-0.0028138384,-0.336799438314126,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd_relaxed.cif,-0.01646918,Cd,12.0,0.0
DiffCSP-gen,formula_CeNb4Ag(Se4S)2_relaxed.cif,9.736046e-05,-2.0335035081451527,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeNb4Ag(Se4S)2_relaxed.cif,-1.2307758,CeNb4Ag(Se4S)2,3.75,1.6007810593582121
DiffCSP-gen,formula_Ca5B4O11_relaxed.cif,1.0012021,-0.6295969685219055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca5B4O11_relaxed.cif,-3.2384617,Ca5B4O11,2.3,1.4866068747318506
DiffCSP-gen,formula_Ca2Fe2NiAs4Pd_relaxed.cif,0.00052233785,-0.0164580404596738,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Fe2NiAs4Pd_relaxed.cif,-0.61231637,Ca2Fe2NiAs4Pd,6.2,5.5641710972974225
DiffCSP-gen,formula_Cs2AlClF6_relaxed.cif,1.0011169,-0.8106777501844298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cs2AlClF6_relaxed.cif,-3.0267305,Cs2AlClF6,2.4,2.2
DiffCSP-gen,formula_Ca2Mn3O8_relaxed.cif,0.99686027,-0.1520933415735364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ca2Mn3O8_relaxed.cif,-2.2559268,Ca2Mn3O8,3.230769230769231,1.5268794800984007
DiffCSP-gen,formula_CoAs4Au_relaxed.cif,-0.00025356933,-1.02537445602045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoAs4Au_relaxed.cif,-0.15826431,CoAs4Au,4.0,1.632993161855452
DiffCSP-gen,formula_Ce2NdSn_relaxed.cif,-1.206994e-06,-5.37551314885866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2NdSn_relaxed.cif,-0.38796854,Ce2NdSn,11.5,0.5
DiffCSP-gen,formula_CeO_relaxed.cif,-0.0011346936,-4.975063940428484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeO_relaxed.cif,-3.2039335,CeO,6.0,0.0
DiffCSP-gen,formula_Ce7O8_relaxed.cif,-0.00028491393,-1.094086927899201e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce7O8_relaxed.cif,-3.4136524,Ce7O8,5.6,0.48989794855663554
DiffCSP-gen,formula_Bi(CO3)3_relaxed.cif,0.9987633,-0.2401744608120641,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi(CO3)3_relaxed.cif,-1.517614,Bi(CO3)3,1.9230769230769231,1.6853001769389728
DiffCSP-gen,formula_Ce2InCu2_relaxed.cif,-0.0005755946,-0.6903971680055135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2InCu2_relaxed.cif,-0.25395948,Ce2InCu2,3.6,2.244994432064365
DiffCSP-gen,formula_Ce(GaGe)2_relaxed.cif,0.00044126064,-1.074120653300515,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce(GaGe)2_relaxed.cif,-0.43579635,Ce(GaGe)2,5.6,2.244994432064365
DiffCSP-gen,formula_CoCuMo_relaxed.cif,-0.0006271377,-0.0515328787140792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CoCuMo_relaxed.cif,-0.0077719986,CoCuMo,12.0,0.0
DiffCSP-gen,formula_Bi2P5O13_relaxed.cif,0.99906766,-0.6028116712916468,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Bi2P5O13_relaxed.cif,-2.3291097,Bi2P5O13,2.0,1.1832159566199232
DiffCSP-gen,formula_Ce2GaIr_relaxed.cif,-0.0007274337,-0.8942164111812417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Ce2GaIr_relaxed.cif,-0.70212495,Ce2GaIr,5.5,3.640054944640259
DiffCSP-gen,formula_CeHg2Pb_relaxed.cif,-0.0027213953,-0.5243634194193105,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CeHg2Pb_relaxed.cif,-0.32038328,CeHg2Pb,8.0,0.0
DiffCSP-gen,formula_Cd7Te9S_relaxed.cif,0.3310528,-1.1562018522187725,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cd7Te9S_relaxed.cif,-0.31570116,Cd7Te9S,4.117647058823529,1.2779741754353195
DiffCSP-gen,formula_Cr3B2_relaxed.cif,-0.0014935806,-1.5615458078793437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_Cr3B2_relaxed.cif,-0.4193993,Cr3B2,3.5,1.91049731745428
DiffCSP-gen,formula_CdAgPS4_relaxed.cif,0.99977696,-0.202014727031377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu0_part1/formula_CdAgPS4_relaxed.cif,-0.6652107,CdAgPS4,2.2857142857142856,1.4846149779161808
DiffCSP-gen,formula_SrAlO3_relaxed.cif,-0.00022953004,-4.149401194606256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrAlO3_relaxed.cif,-3.060146,SrAlO3,4.8,3.9191835884530843
DiffCSP-gen,formula_Sc3Al_relaxed.cif,-0.00046487153,4.6127469073808215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Al_relaxed.cif,-0.24304464,Sc3Al,12.0,0.0
DiffCSP-gen,formula_SrLi2CaCr2O8_relaxed.cif,0.9967221,-0.2175061987181475,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLi2CaCr2O8_relaxed.cif,-2.4054215,SrLi2CaCr2O8,2.5714285714285716,2.321153829895989
DiffCSP-gen,formula_RbP3O11_relaxed.cif,0.011145327,-0.2043761641866281,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbP3O11_relaxed.cif,-1.8367437,RbP3O11,2.066666666666667,1.339983416149452
DiffCSP-gen,formula_SrAlAg2Ge_relaxed.cif,0.00035253912,-8.56866542395458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrAlAg2Ge_relaxed.cif,-0.33101118,SrAlAg2Ge,6.8,4.621688003316537
DiffCSP-gen,formula_SmFeSi_relaxed.cif,-0.0005703047,-1.2015151141831326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmFeSi_relaxed.cif,-0.5845351,SmFeSi,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_SmTmSiAg_relaxed.cif,0.0002730824,-0.7593617833446579,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmTmSiAg_relaxed.cif,-0.4865901,SmTmSiAg,8.0,0.0
DiffCSP-gen,formula_SrNbFeBi3(ClO4)2_relaxed.cif,0.9994496,-2.568435172002656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrNbFeBi3(ClO4)2_relaxed.cif,-2.200609,SrNbFeBi3(ClO4)2,2.4375,0.7880950133074057
DiffCSP-gen,formula_Sc3Pt7_relaxed.cif,-0.0011022575,-8.024721662479967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Pt7_relaxed.cif,-1.0420499,Sc3Pt7,8.6,1.0198039027185568
DiffCSP-gen,formula_SrCu4H5_relaxed.cif,0.9987252,-0.8455817465614426,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCu4H5_relaxed.cif,-0.23075317,SrCu4H5,2.8,1.5362291495737217
DiffCSP-gen,formula_SrGaH2O3_relaxed.cif,0.9988134,-0.2893149681953051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGaH2O3_relaxed.cif,-2.1215749,SrGaH2O3,2.142857142857143,1.846121140474298
DiffCSP-gen,formula_SrAgSn_relaxed.cif,-0.0005694255,-1.4691685054699992,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrAgSn_relaxed.cif,-0.5287444,SrAgSn,6.0,4.242640687119285
DiffCSP-gen,formula_SrNdSi3Pd2_relaxed.cif,0.0013843253,-0.0640987457034389,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrNdSi3Pd2_relaxed.cif,-0.81268287,SrNdSi3Pd2,5.857142857142857,3.0904725218262765
DiffCSP-gen,formula_ScGaCuTc_relaxed.cif,-0.0007492192,5.232217768758926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScGaCuTc_relaxed.cif,-0.2564847,ScGaCuTc,8.0,0.0
DiffCSP-gen,formula_SmZr3Ga3Si4Ge4Pd5_relaxed.cif,3.9614737e-05,-0.0263398602212806,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmZr3Ga3Si4Ge4Pd5_relaxed.cif,-0.6508311,SmZr3Ga3Si4Ge4Pd5,5.8,2.15870331449229
DiffCSP-gen,formula_Sr4(GaSe)7_relaxed.cif,1.0014614,-0.0299967994450075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4(GaSe)7_relaxed.cif,-1.2919252,Sr4(GaSe)7,3.2777777777777777,1.3252067157640626
DiffCSP-gen,formula_SmGa6Co_relaxed.cif,-4.993379e-05,-9.2651241334755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmGa6Co_relaxed.cif,-0.4195865,SmGa6Co,6.75,3.6314597615834874
DiffCSP-gen,formula_Sm5Te4Se_relaxed.cif,0.0005888082,-1.1596493986052243,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm5Te4Se_relaxed.cif,-1.6388763,Sm5Te4Se,5.4,1.2
DiffCSP-gen,formula_SmPt2_relaxed.cif,-0.00075731054,-4.514288427513404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmPt2_relaxed.cif,-1.0729065,SmPt2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_SiH2Pb2O5_relaxed.cif,0.99921453,-0.360498880336297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiH2Pb2O5_relaxed.cif,-1.9711872,SiH2Pb2O5,1.85,1.0136567466356647
DiffCSP-gen,formula_Sr2TlCdFeO6_relaxed.cif,-0.0008606538,-2.3558531275776504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2TlCdFeO6_relaxed.cif,-2.0409188,Sr2TlCdFeO6,3.5454545454545454,1.233150906022776
DiffCSP-gen,formula_ScCd_relaxed.cif,-0.0022355877,-8.62838511476614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCd_relaxed.cif,-0.27250776,ScCd,8.0,0.0
DiffCSP-gen,formula_ScAu_relaxed.cif,-0.0002571419,-5.084684038905927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScAu_relaxed.cif,-0.8168148,ScAu,8.0,0.0
DiffCSP-gen,formula_Sr2ZnNiGe4_relaxed.cif,-0.0010347739,-1.9371961398614672,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2ZnNiGe4_relaxed.cif,-0.51271796,Sr2ZnNiGe4,5.25,4.14578098794425
DiffCSP-gen,formula_SmMgInGa_relaxed.cif,-0.0006584227,-7.103552893795212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMgInGa_relaxed.cif,-0.4367747,SmMgInGa,12.0,0.0
DiffCSP-gen,formula_ScTaCr3Fe_relaxed.cif,-0.0019479394,-1.2327009282973853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScTaCr3Fe_relaxed.cif,-0.10590513,ScTaCr3Fe,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Sr4PrSmErHg3Se10_relaxed.cif,0.99975014,-0.3777151419040409,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4PrSmErHg3Se10_relaxed.cif,-1.6824523,Sr4PrSmErHg3Se10,4.1,1.786057109949175
DiffCSP-gen,formula_Se10S_relaxed.cif,1.0003995,-0.1382666076917653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se10S_relaxed.cif,-0.4138064,Se10S,1.7272727272727273,0.4453617714151233
DiffCSP-gen,formula_SmTlCdHg_relaxed.cif,-0.0005896352,-1.0759901735592383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmTlCdHg_relaxed.cif,-0.30342865,SmTlCdHg,12.0,0.0
DiffCSP-gen,formula_SiHO3_relaxed.cif,0.9995793,-1.7405357037563245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiHO3_relaxed.cif,-2.17243,SiHO3,1.75,0.9937303457175896
DiffCSP-gen,formula_Sc3In_relaxed.cif,-0.00067026913,-1.1406606124828617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3In_relaxed.cif,-0.26217645,Sc3In,12.0,0.0
DiffCSP-gen,formula_SrEuCd2_relaxed.cif,-0.0021273978,-6.72060745985107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuCd2_relaxed.cif,-0.3233779,SrEuCd2,8.0,0.0
DiffCSP-gen,formula_Sr2MnO4_relaxed.cif,-0.0013478249,-2.082535033508923e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2MnO4_relaxed.cif,-2.7255826,Sr2MnO4,4.285714285714286,3.3685217493004562
DiffCSP-gen,formula_RbSbO3_relaxed.cif,0.00025901198,-2.310199625656191e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbSbO3_relaxed.cif,-1.7979761,RbSbO3,4.8,3.919183588453085
DiffCSP-gen,formula_Sc2AgSb_relaxed.cif,-0.000541348,-1.5187512788229272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2AgSb_relaxed.cif,-0.709286,Sc2AgSb,8.0,0.0
DiffCSP-gen,formula_SrGe4Pb2O11_relaxed.cif,0.9996067,-0.6239075853347517,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGe4Pb2O11_relaxed.cif,-2.1165216,SrGe4Pb2O11,2.5,1.3844373104863459
DiffCSP-gen,formula_ScCu5O6_relaxed.cif,-0.0019383729,-0.8858492129841172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCu5O6_relaxed.cif,-1.4619877,ScCu5O6,3.5,0.7637626158259734
DiffCSP-gen,formula_SbAu11_relaxed.cif,0.00030932948,-0.0863148652478993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbAu11_relaxed.cif,-0.00044040382,SbAu11,12.0,0.0
DiffCSP-gen,formula_ScRhPb_relaxed.cif,-0.0002465099,-1.0817688259894922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScRhPb_relaxed.cif,-0.6004133,ScRhPb,8.0,2.943920288775949
DiffCSP-gen,formula_Sr(LuI4)3_relaxed.cif,0.99967515,-0.4517818353926544,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(LuI4)3_relaxed.cif,-1.5549656,Sr(LuI4)3,2.375,1.653594569415369
DiffCSP-gen,formula_SrB2_relaxed.cif,-0.001565814,-3.0365130342496745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrB2_relaxed.cif,-0.20417967,SrB2,6.0,5.656854249492381
DiffCSP-gen,formula_RbSn3Au_relaxed.cif,0.0022343248,-0.4879774106612371,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbSn3Au_relaxed.cif,-0.25184208,RbSn3Au,4.2,1.469693845669907
DiffCSP-gen,formula_Sr2LaGa2O5_relaxed.cif,0.9991579,-1.6457929835681222,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2LaGa2O5_relaxed.cif,-2.7012787,Sr2LaGa2O5,2.5,1.3601470508735443
DiffCSP-gen,formula_RePb2O5_relaxed.cif,0.9948778,-0.2808682090272336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RePb2O5_relaxed.cif,-1.8390758,RePb2O5,2.0625,1.3905372163304368
DiffCSP-gen,formula_Sr4Zn5Fe2CoGe6_relaxed.cif,-0.0010659471,-1.2059928932654975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Zn5Fe2CoGe6_relaxed.cif,-0.33832043,Sr4Zn5Fe2CoGe6,5.555555555555555,2.521512381757826
DiffCSP-gen,formula_Sc3Mn3Te8_relaxed.cif,0.000891611,-0.0570537187082323,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Mn3Te8_relaxed.cif,-0.87794757,Sc3Mn3Te8,4.357142857142857,1.171515676204052
DiffCSP-gen,formula_SrNd3Er2(GaO6)2_relaxed.cif,1.0004796,-1.5136731145451876,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrNd3Er2(GaO6)2_relaxed.cif,-3.3641431,SrNd3Er2(GaO6)2,3.25,1.7571283390805579
DiffCSP-gen,formula_RbPdPb2_relaxed.cif,-0.00078516454,-0.0884041508402533,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbPdPb2_relaxed.cif,-0.26206356,RbPdPb2,5.75,3.2691742076555053
DiffCSP-gen,formula_Sr3CaCrMoO8_relaxed.cif,0.99819815,-0.0589355694654689,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3CaCrMoO8_relaxed.cif,-2.849899,Sr3CaCrMoO8,3.0,1.8516401995451028
DiffCSP-gen,formula_Sr2Li3ZnSn2_relaxed.cif,-0.0010502748,-0.0253830910509282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Li3ZnSn2_relaxed.cif,-0.4620206,Sr2Li3ZnSn2,5.75,2.0463381929681126
DiffCSP-gen,formula_Sr2TaMnO6_relaxed.cif,0.9993744,-0.5983272254338297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2TaMnO6_relaxed.cif,-3.139487,Sr2TaMnO6,3.4,2.2891046284519194
DiffCSP-gen,formula_Sr2Cd_relaxed.cif,-0.001952447,-1.0083869319817154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Cd_relaxed.cif,-0.21590063,Sr2Cd,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Sr2TiCu3O8_relaxed.cif,0.00068935007,-1.178505843992422,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2TiCu3O8_relaxed.cif,-2.0368452,Sr2TiCu3O8,2.9285714285714284,1.1627728997214075
DiffCSP-gen,formula_Sm3Sn11_relaxed.cif,0.0007747486,-0.1394668490201982,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Sn11_relaxed.cif,-0.39613265,Sm3Sn11,12.0,0.0
DiffCSP-gen,formula_Si9H(NO4)2_relaxed.cif,0.9981996,-0.1100168588113273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si9H(NO4)2_relaxed.cif,-1.2275175,Si9H(NO4)2,2.1,0.6244997998398398
DiffCSP-gen,formula_Sr2N7_relaxed.cif,1.0002606,-0.7807174498394779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2N7_relaxed.cif,-0.36909202,Sr2N7,2.4444444444444446,2.0608041101101566
DiffCSP-gen,formula_SrTaFeBi2ClO8_relaxed.cif,-0.01063551,-1.6526239590727676,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrTaFeBi2ClO8_relaxed.cif,-2.3535926,SrTaFeBi2ClO8,2.857142857142857,2.294625486315573
DiffCSP-gen,formula_Sr4ErCu3Se7_relaxed.cif,1.0005636,-0.0778018699066592,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4ErCu3Se7_relaxed.cif,-1.5618204,Sr4ErCu3Se7,3.7333333333333334,1.8785337071473827
DiffCSP-gen,formula_RbSiAg_relaxed.cif,-0.0010487586,-1.2160569333421103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbSiAg_relaxed.cif,0.120236546,RbSiAg,6.0,4.242640687119285
DiffCSP-gen,formula_SmSi7Rh12_relaxed.cif,0.0005210787,-0.064417907350091,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSi7Rh12_relaxed.cif,-0.80390096,SmSi7Rh12,4.85,2.5937424698685874
DiffCSP-gen,formula_SmCuSb_relaxed.cif,0.0006779097,-6.467509109630186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCuSb_relaxed.cif,-0.8120637,SmCuSb,6.0,4.242640687119285
DiffCSP-gen,formula_Sc2VGaRh4_relaxed.cif,-0.0013791285,-0.0027385981965365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2VGaRh4_relaxed.cif,-0.81585,Sc2VGaRh4,8.25,0.4330127018922193
DiffCSP-gen,formula_Sm3Ni_relaxed.cif,-0.0014443845,-5.581028008888893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Ni_relaxed.cif,-0.17373247,Sm3Ni,3.0,1.7320508075688772
DiffCSP-gen,formula_Sr2AlGaPd2_relaxed.cif,-0.00024927408,-0.0426831564137791,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2AlGaPd2_relaxed.cif,-0.6916307,Sr2AlGaPd2,5.0,2.886751345948129
DiffCSP-gen,formula_RbMnB3O10_relaxed.cif,1.0002706,-0.4034697253856641,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbMnB3O10_relaxed.cif,-1.9099374,RbMnB3O10,2.2,1.2754084313139327
DiffCSP-gen,formula_Sr2TlCoO5_relaxed.cif,-7.425621e-05,-11.946712804391758,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2TlCoO5_relaxed.cif,-2.0995936,Sr2TlCoO5,3.8333333333333335,3.0230595245361753
DiffCSP-gen,formula_ScRh_relaxed.cif,-0.00093289465,9.113538754774273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScRh_relaxed.cif,-1.0058635,ScRh,8.0,0.0
DiffCSP-gen,formula_SmMgAgSe2_relaxed.cif,-0.00051828846,-0.8072204906184147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMgAgSe2_relaxed.cif,-1.0552837,SmMgAgSe2,6.0,0.0
DiffCSP-gen,formula_Sr2MgAs2O7_relaxed.cif,0.99929845,-1.0508112252199346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2MgAs2O7_relaxed.cif,-2.598902,Sr2MgAs2O7,2.3333333333333335,1.6499158227686108
DiffCSP-gen,formula_SrMgSb_relaxed.cif,0.999959,-1.4228532693697964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMgSb_relaxed.cif,-0.83253145,SrMgSb,6.0,4.242640687119285
DiffCSP-gen,formula_RbNdSe2_relaxed.cif,0.99751866,-1.1816130969951625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbNdSe2_relaxed.cif,-1.8913455,RbNdSe2,4.5,1.5
DiffCSP-gen,formula_ScAuO2_relaxed.cif,0.00051504374,-1.705857195355717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScAuO2_relaxed.cif,-2.5621374,ScAuO2,4.0,1.4142135623730951
DiffCSP-gen,formula_Sc2Se2O_relaxed.cif,0.0051127337,-0.9009027385648932,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2Se2O_relaxed.cif,-2.5454345,Sc2Se2O,4.2,1.469693845669907
DiffCSP-gen,formula_SmTmZr2CuSi5Ir_relaxed.cif,0.0003867224,-2.602031119443755,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmTmZr2CuSi5Ir_relaxed.cif,-0.75988317,SmTmZr2CuSi5Ir,5.090909090909091,2.9986222731764802
DiffCSP-gen,formula_SiW2_relaxed.cif,0.0028146058,-3.4987833640214466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiW2_relaxed.cif,-0.17936514,SiW2,10.0,0.0
DiffCSP-gen,formula_Sm2ErUSnTe2_relaxed.cif,-0.00011816993,-0.0266229878355871,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2ErUSnTe2_relaxed.cif,-1.0842903,Sm2ErUSnTe2,5.714285714285714,1.1605769149479943
DiffCSP-gen,formula_SrZnFe(As4Au)2_relaxed.cif,0.00033017993,-0.0195552185319656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrZnFe(As4Au)2_relaxed.cif,-0.29103345,SrZnFe(As4Au)2,4.230769230769231,2.3908108104492385
DiffCSP-gen,formula_Sr9Ga5Sn4_relaxed.cif,-0.000848569,-0.0150163909422883,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr9Ga5Sn4_relaxed.cif,-0.5511979,Sr9Ga5Sn4,2.888888888888889,1.2422599874998832
DiffCSP-gen,formula_SmGd5(I2O)2_relaxed.cif,0.00044659898,-0.2510721990247554,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmGd5(I2O)2_relaxed.cif,-1.6956064,SmGd5(I2O)2,2.6666666666666665,1.4337208778404378
DiffCSP-gen,formula_SrCeYTl3In9Hg_relaxed.cif,-0.00037275255,-0.0094808185548925,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCeYTl3In9Hg_relaxed.cif,-0.29836112,SrCeYTl3In9Hg,7.0,1.695582495781317
DiffCSP-gen,formula_ScFe5_relaxed.cif,-0.0011790246,-1.197946828842343e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScFe5_relaxed.cif,-0.11248799,ScFe5,7.0,1.0
DiffCSP-gen,formula_ScCr3AgPb3S8_relaxed.cif,-0.0013659671,-0.4643542600862687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCr3AgPb3S8_relaxed.cif,-1.0995988,ScCr3AgPb3S8,4.125,1.5360257159305635
DiffCSP-gen,formula_ScGaFe2_relaxed.cif,-0.00088072196,-0.1798979742976377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScGaFe2_relaxed.cif,-0.1864416,ScGaFe2,8.0,0.0
DiffCSP-gen,formula_SmIn2Pd_relaxed.cif,0.0003188774,-7.46018005009579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmIn2Pd_relaxed.cif,-0.6646267,SmIn2Pd,6.0,1.0
DiffCSP-gen,formula_ScS_relaxed.cif,-0.0012857988,-1.222517514479353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScS_relaxed.cif,-2.1465619,ScS,6.0,0.0
DiffCSP-gen,formula_SrMnSb_relaxed.cif,-0.00038459152,-0.7331393671173383,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMnSb_relaxed.cif,-0.43878156,SrMnSb,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_Sr2Tl(PO4)3_relaxed.cif,1.0016198,-0.6351402138334667,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Tl(PO4)3_relaxed.cif,-2.594809,Sr2Tl(PO4)3,2.2222222222222223,1.7812466157645999
DiffCSP-gen,formula_Sr3EuAl2As7_relaxed.cif,0.9986551,-0.1531000938517371,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3EuAl2As7_relaxed.cif,-0.892853,Sr3EuAl2As7,3.5384615384615383,1.8235799370968766
DiffCSP-gen,formula_Sn5GePt10_relaxed.cif,0.00077614933,-0.5337874144335344,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn5GePt10_relaxed.cif,-0.38980466,Sn5GePt10,7.0,1.3228756555322954
DiffCSP-gen,formula_Sr2ReSnO6_relaxed.cif,-0.004217554,-2.146648124199892,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2ReSnO6_relaxed.cif,-2.5615172,Sr2ReSnO6,3.4,1.7435595774162693
DiffCSP-gen,formula_Sr2Li3Si2_relaxed.cif,-0.00059592724,-2.35889309112679,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Li3Si2_relaxed.cif,-0.29158932,Sr2Li3Si2,3.9285714285714284,1.9443796555451713
DiffCSP-gen,formula_SrCO3_relaxed.cif,0.9986963,-1.006174177780805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCO3_relaxed.cif,-2.6846945,SrCO3,2.6,2.3323807579381204
DiffCSP-gen,formula_SnPd3SBr5_relaxed.cif,1.0053912,-0.2910061373905702,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnPd3SBr5_relaxed.cif,-0.80737424,SnPd3SBr5,2.0,0.8944271909999159
DiffCSP-gen,formula_Sc3Co_relaxed.cif,-0.0012399107,-0.6786600975639102,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Co_relaxed.cif,-0.2418498,Sc3Co,3.0,1.7320508075688772
DiffCSP-gen,formula_Sr2ZnCoO6_relaxed.cif,0.19945738,-1.6323265454392489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2ZnCoO6_relaxed.cif,-2.030194,Sr2ZnCoO6,4.2,2.85657137141714
DiffCSP-gen,formula_Sr5Sn(HO4)2_relaxed.cif,0.9976727,-1.2098257148794616,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr5Sn(HO4)2_relaxed.cif,-2.590021,Sr5Sn(HO4)2,2.5625,1.7309228030157786
DiffCSP-gen,formula_SmSiPt_relaxed.cif,-0.0006781444,-2.2110403353094952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSiPt_relaxed.cif,-1.1634481,SmSiPt,6.0,4.242640687119285
DiffCSP-gen,formula_Sr4I7N_relaxed.cif,1.001885,-0.1033752901545882,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4I7N_relaxed.cif,-1.7590133,Sr4I7N,2.5,1.4433756729740645
DiffCSP-gen,formula_RePt_relaxed.cif,-0.0013911687,-8.145647030297521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RePt_relaxed.cif,-0.12320219,RePt,12.0,0.0
DiffCSP-gen,formula_SrCaZnHg_relaxed.cif,-0.0018335581,-5.685161701897117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaZnHg_relaxed.cif,-0.40751135,SrCaZnHg,8.0,0.0
DiffCSP-gen,formula_Sr2Li2Co2PbO7_relaxed.cif,-0.00022913143,-0.3061761024489302,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Li2Co2PbO7_relaxed.cif,-2.0282478,Sr2Li2Co2PbO7,3.642857142857143,1.673624930551426
DiffCSP-gen,formula_ScZn_relaxed.cif,-0.0021951161,-1.136462080034787e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScZn_relaxed.cif,-0.3619382,ScZn,8.0,0.0
DiffCSP-gen,formula_Sr(MnAs)2_relaxed.cif,-0.0016735643,-8.286436653997512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(MnAs)2_relaxed.cif,-0.5728077,Sr(MnAs)2,4.8,1.6000000000000003
DiffCSP-gen,formula_Sm(CuGe)2_relaxed.cif,-0.0007469654,-0.0955010302016889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm(CuGe)2_relaxed.cif,-0.4721105,Sm(CuGe)2,6.4,4.841487374764082
DiffCSP-gen,formula_SmCu2_relaxed.cif,0.00035653263,-0.7371843382351158,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCu2_relaxed.cif,-0.21481311,SmCu2,6.0,4.242640687119285
DiffCSP-gen,formula_SrSb3(BrO2)2_relaxed.cif,0.99841845,-0.7545361932157959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrSb3(BrO2)2_relaxed.cif,-1.9811141,SrSb3(BrO2)2,2.5,0.9219544457292888
DiffCSP-gen,formula_RbUO2_relaxed.cif,-0.0007549077,-1.924134028666482e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbUO2_relaxed.cif,-2.4217293,RbUO2,4.5,1.5
DiffCSP-gen,formula_RbTaNb4Se7S_relaxed.cif,0.00051622465,-0.8705059062806655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTaNb4Se7S_relaxed.cif,-1.2343775,RbTaNb4Se7S,4.285714285714286,1.749635530559413
DiffCSP-gen,formula_RbPrZn2BiI4O3_relaxed.cif,0.99930656,-0.3355847464248944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbPrZn2BiI4O3_relaxed.cif,-1.6638415,RbPrZn2BiI4O3,2.1666666666666665,1.1426091000668408
DiffCSP-gen,formula_SmErAlIn_relaxed.cif,-9.762496e-05,-2.954612701962039,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmErAlIn_relaxed.cif,-0.3791309,SmErAlIn,10.0,0.0
DiffCSP-gen,formula_Si2GeH5O12_relaxed.cif,0.9982028,-2.264378417706916,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si2GeH5O12_relaxed.cif,-1.6770332,Si2GeH5O12,1.6,0.8602325267042626
DiffCSP-gen,formula_RuRh3_relaxed.cif,-0.0011872202,-7.398350303886325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RuRh3_relaxed.cif,0.012646481,RuRh3,12.0,0.0
DiffCSP-gen,formula_RuI3_relaxed.cif,0.002423998,-9.447086521225321e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RuI3_relaxed.cif,-0.38056767,RuI3,3.25,2.165063509461097
DiffCSP-gen,formula_Sc4Al2In3FePd9_relaxed.cif,-0.00032903627,-0.0194612402450913,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc4Al2In3FePd9_relaxed.cif,-0.72742236,Sc4Al2In3FePd9,6.157894736842105,2.3899605346826798
DiffCSP-gen,formula_Sm2Co11Sb3_relaxed.cif,7.18236e-05,-5.822743815142025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2Co11Sb3_relaxed.cif,-0.078726865,Sm2Co11Sb3,4.875,1.6153559979150107
DiffCSP-gen,formula_RbVF5_relaxed.cif,0.9990573,-0.2930439872721446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbVF5_relaxed.cif,-3.1160994,RbVF5,2.5714285714285716,2.1946130708196026
DiffCSP-gen,formula_ScAl3_relaxed.cif,0.00014678389,-1.684075532081895e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScAl3_relaxed.cif,-0.41008234,ScAl3,12.0,0.0
DiffCSP-gen,formula_ScCdNiPt_relaxed.cif,-0.0008223392,-0.784274122532133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCdNiPt_relaxed.cif,-0.625874,ScCdNiPt,8.0,0.0
DiffCSP-gen,formula_RbVS3_relaxed.cif,0.99822617,-0.0870910917426429,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbVS3_relaxed.cif,-1.32694,RbVS3,2.4,1.8547236990991405
DiffCSP-gen,formula_RbYbBr3_relaxed.cif,0.9961206,-0.8755104279989773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbYbBr3_relaxed.cif,-2.107249,RbYbBr3,4.8,3.919183588453085
DiffCSP-gen,formula_Sm4CoNi7Sn6_relaxed.cif,0.000622198,-0.0318653449838039,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm4CoNi7Sn6_relaxed.cif,-0.4678957,Sm4CoNi7Sn6,5.277777777777778,2.1552405268078694
DiffCSP-gen,formula_RbSr2Cu(IO)2_relaxed.cif,-0.0011379458,-6.074591804335786,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbSr2Cu(IO)2_relaxed.cif,-1.8771752,RbSr2Cu(IO)2,5.25,2.7726341266023544
DiffCSP-gen,formula_Re2SeCl12_relaxed.cif,1.0011449,-0.3311250784048025,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Re2SeCl12_relaxed.cif,-0.9971838,Re2SeCl12,1.7333333333333334,1.3888444437333105
DiffCSP-gen,formula_ScAlIrPd_relaxed.cif,0.00010854378,-1.0180859102173888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScAlIrPd_relaxed.cif,-0.9944556,ScAlIrPd,9.0,1.7320508075688772
DiffCSP-gen,formula_Sc2PtAu_relaxed.cif,8.02353e-05,-0.2350289204021624,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2PtAu_relaxed.cif,-1.0229161,Sc2PtAu,8.0,0.0
DiffCSP-gen,formula_SrZnSnAu_relaxed.cif,0.00020089746,-0.5423222427667236,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrZnSnAu_relaxed.cif,-0.4364075,SrZnSnAu,8.0,0.0
DiffCSP-gen,formula_Sr4Mn3NiO12_relaxed.cif,0.00039009005,-1.4042328897847234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Mn3NiO12_relaxed.cif,-2.3007977,Sr4Mn3NiO12,4.0,2.569046515733026
DiffCSP-gen,formula_Sc3PbSeO4_relaxed.cif,1.0008084,-0.3938790591285469,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3PbSeO4_relaxed.cif,-3.0365584,Sc3PbSeO4,3.6666666666666665,1.632993161855452
DiffCSP-gen,formula_RbNaPaBr6_relaxed.cif,0.9970511,-0.0609763597877627,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbNaPaBr6_relaxed.cif,-1.9700568,RbNaPaBr6,3.3333333333333335,1.8856180831641267
DiffCSP-gen,formula_Sr2Co3B(N2O)2_relaxed.cif,0.00070083886,-0.1502794584280231,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Co3B(N2O)2_relaxed.cif,-1.1162627,Sr2Co3B(N2O)2,2.4166666666666665,1.6051133570215184
DiffCSP-gen,formula_ScAlPdRu_relaxed.cif,0.0002885647,-3.6165447679720726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScAlPdRu_relaxed.cif,-0.8285054,ScAlPdRu,8.0,0.0
DiffCSP-gen,formula_Sr2FeOsO6_relaxed.cif,0.0013623908,-3.746627383156092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2FeOsO6_relaxed.cif,-2.3642545,Sr2FeOsO6,4.8,3.919183588453085
DiffCSP-gen,formula_Si5Ni7_relaxed.cif,-0.0001970455,-2.0568454529463297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si5Ni7_relaxed.cif,-0.35445404,Si5Ni7,6.833333333333333,3.3374973990834644
DiffCSP-gen,formula_SrH2_relaxed.cif,0.9984311,-9.607861790157776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrH2_relaxed.cif,-0.66262746,SrH2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Sc7BI12_relaxed.cif,-0.00054204836,-8.851323956782075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc7BI12_relaxed.cif,-1.3418556,Sc7BI12,2.7,1.5198684153570665
DiffCSP-gen,formula_SrLa3UPtO10_relaxed.cif,0.99904716,-2.342015807735532,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLa3UPtO10_relaxed.cif,-3.3645527,SrLa3UPtO10,2.875,1.5360257159305635
DiffCSP-gen,formula_Sm2GdAlC_relaxed.cif,0.00023204461,-1.0481920132403877,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2GdAlC_relaxed.cif,-0.26818722,Sm2GdAlC,4.8,3.919183588453085
DiffCSP-gen,formula_ScHg5GeTe9_relaxed.cif,0.9971658,-0.4883186482391717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScHg5GeTe9_relaxed.cif,-0.4613136,ScHg5GeTe9,3.125,1.1110243021644486
DiffCSP-gen,formula_SmPd2_relaxed.cif,0.0001161173,-9.435724338286312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmPd2_relaxed.cif,-0.8521725,SmPd2,6.0,2.160246899469287
DiffCSP-gen,formula_SmCoPb_relaxed.cif,-0.0010487065,-1.032517084339059,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCoPb_relaxed.cif,-0.113004,SmCoPb,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_SrGa4_relaxed.cif,-0.0014613643,-9.823910364164273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGa4_relaxed.cif,-0.4037245,SrGa4,6.8,4.621688003316537
DiffCSP-gen,formula_Sc4Si2Ru_relaxed.cif,0.00062375143,-8.45647758221891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc4Si2Ru_relaxed.cif,-0.72152305,Sc4Si2Ru,4.285714285714286,0.6998542122237652
DiffCSP-gen,formula_Sm3Ho_relaxed.cif,-0.00067243725,-0.3497646499691761,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Ho_relaxed.cif,0.02084601,Sm3Ho,12.0,0.0
DiffCSP-gen,formula_SrHf2(CuO2)3_relaxed.cif,1.0002648,-0.3103266434094669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrHf2(CuO2)3_relaxed.cif,-2.5192773,SrHf2(CuO2)3,2.1666666666666665,1.2133516482134197
DiffCSP-gen,formula_SmClO_relaxed.cif,0.9977771,-0.8494066552455652,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmClO_relaxed.cif,-3.4728987,SmClO,7.0,4.242640687119285
DiffCSP-gen,formula_SiP7_relaxed.cif,0.9988605,-0.0552578475132131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiP7_relaxed.cif,0.23942304,SiP7,3.125,0.4841229182759271
DiffCSP-gen,formula_Sc8CCl11_relaxed.cif,1.0014699,-0.0085234775458689,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc8CCl11_relaxed.cif,-2.1071737,Sc8CCl11,3.25,1.6695807857064
DiffCSP-gen,formula_SrSnO3_relaxed.cif,0.9980351,-1.673654544533752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrSnO3_relaxed.cif,-2.6197844,SrSnO3,4.0,2.5298221281347035
DiffCSP-gen,formula_SrCeInFe(SBr3)2_relaxed.cif,0.9984536,-0.0505595027250355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCeInFe(SBr3)2_relaxed.cif,-1.7290319,SrCeInFe(SBr3)2,2.75,2.0866640042581523
DiffCSP-gen,formula_Sr5CaO7_relaxed.cif,0.9986298,-1.234347909733362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr5CaO7_relaxed.cif,-2.8273358,Sr5CaO7,4.769230769230769,1.6245163139956056
DiffCSP-gen,formula_SrTaVCuO6_relaxed.cif,-0.00092016906,-5.446982770950633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrTaVCuO6_relaxed.cif,-2.7105806,SrTaVCuO6,3.9,1.972308292331602
DiffCSP-gen,formula_SnAs2Se11_relaxed.cif,1.0001204,-0.0617560423687126,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnAs2Se11_relaxed.cif,-0.32476407,SnAs2Se11,2.0714285714285716,0.7985957062499248
DiffCSP-gen,formula_RbTl2Si2As2S9_relaxed.cif,1.0010129,-0.2385278982886366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTl2Si2As2S9_relaxed.cif,-0.82823527,RbTl2Si2As2S9,2.5625,1.6571341979453564
DiffCSP-gen,formula_Sb3TeP3N3O9F_relaxed.cif,1.0014172,-0.9296689742139144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb3TeP3N3O9F_relaxed.cif,-1.7445332,Sb3TeP3N3O9F,1.85,1.107925990308017
DiffCSP-gen,formula_Sr2C2O7_relaxed.cif,0.99973834,-0.3449441130414771,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2C2O7_relaxed.cif,-2.4127278,Sr2C2O7,2.727272727272727,2.699862255439545
DiffCSP-gen,formula_SrPrTiNbO6_relaxed.cif,0.002089046,-1.9020894814598093,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrPrTiNbO6_relaxed.cif,-3.392825,SrPrTiNbO6,3.4,1.7435595774162693
DiffCSP-gen,formula_ScGaPd2_relaxed.cif,-0.00027941912,-1.0551348439054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScGaPd2_relaxed.cif,-0.85829544,ScGaPd2,8.0,0.0
DiffCSP-gen,formula_RbVS2_relaxed.cif,0.00033205748,-1.314588860118569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbVS2_relaxed.cif,-1.3604527,RbVS2,4.5,1.5
DiffCSP-gen,formula_SrLaRuO7_relaxed.cif,0.9992753,-2.320361749932588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLaRuO7_relaxed.cif,-2.0715823,SrLaRuO7,2.3,1.552417469626002
DiffCSP-gen,formula_Sm3Ga4_relaxed.cif,-0.00018216297,-7.059546667549522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Ga4_relaxed.cif,-0.6257925,Sm3Ga4,5.142857142857143,3.136356914300021
DiffCSP-gen,formula_Sr3Se4O11_relaxed.cif,0.9998883,-1.2019541720057416,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Se4O11_relaxed.cif,-2.1264348,Sr3Se4O11,2.111111111111111,1.6292086998461313
DiffCSP-gen,formula_Si3AsO8_relaxed.cif,1.0009407,-10.106597532766214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si3AsO8_relaxed.cif,-2.7679405,Si3AsO8,2.5,1.118033988749895
DiffCSP-gen,formula_SbF3_relaxed.cif,1.0020841,-1.2675802756350385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbF3_relaxed.cif,-2.6831565,SbF3,1.6666666666666667,0.8498365855987975
DiffCSP-gen,formula_ScV2CrO5F3_relaxed.cif,1.0016437,-0.316424996193876,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScV2CrO5F3_relaxed.cif,-2.980202,ScV2CrO5F3,3.5,1.2583057392117916
DiffCSP-gen,formula_Sr(NdBi4)3_relaxed.cif,4.1324645e-05,-0.0144365306472095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(NdBi4)3_relaxed.cif,-0.47407258,Sr(NdBi4)3,7.25,1.8200274723201295
DiffCSP-gen,formula_Sm(SiPt)2_relaxed.cif,-0.00021808222,-2.465636567122422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm(SiPt)2_relaxed.cif,-1.0486447,Sm(SiPt)2,6.8,4.621688003316537
DiffCSP-gen,formula_Sr2ZrAlO6_relaxed.cif,0.9938164,-1.6881477883742464,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2ZrAlO6_relaxed.cif,-3.415944,Sr2ZrAlO6,4.8,3.919183588453085
DiffCSP-gen,formula_SmSnPd_relaxed.cif,0.00028730556,-0.9303717110658872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSnPd_relaxed.cif,-0.8756106,SmSnPd,6.0,4.242640687119285
DiffCSP-gen,formula_RbTbSe2_relaxed.cif,1.0000575,-7.206615821937041e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTbSe2_relaxed.cif,-1.8962837,RbTbSe2,4.5,1.5
DiffCSP-gen,formula_RbSb2Br7_relaxed.cif,0.99782026,-0.5063908277648606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbSb2Br7_relaxed.cif,-1.1690682,RbSb2Br7,1.8,1.2489995996796797
DiffCSP-gen,formula_SmZrSn_relaxed.cif,-6.356463e-05,-5.8339465679406176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmZrSn_relaxed.cif,-0.5815174,SmZrSn,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Sr2Cu3(BiO5)2_relaxed.cif,-0.0015525371,-1.1093839606427844,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Cu3(BiO5)2_relaxed.cif,-1.5431982,Sr2Cu3(BiO5)2,3.1176470588235294,1.8749855824128505
DiffCSP-gen,formula_SmGa4_relaxed.cif,-2.264604e-05,-0.3141180998409728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmGa4_relaxed.cif,-0.43022114,SmGa4,6.8,4.621688003316537
DiffCSP-gen,formula_Si4PO9_relaxed.cif,1.0005931,-1.605403952248696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si4PO9_relaxed.cif,-3.036742,Si4PO9,2.4285714285714284,0.9793792286287205
DiffCSP-gen,formula_SnBiAu2_relaxed.cif,0.00090178475,-0.6364940814789206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnBiAu2_relaxed.cif,0.048110723,SnBiAu2,8.0,0.0
DiffCSP-gen,formula_RbTlI3_relaxed.cif,0.99602365,-5.0747592831091993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTlI3_relaxed.cif,-0.95961285,RbTlI3,3.2,1.6
DiffCSP-gen,formula_Sm2VRh3_relaxed.cif,-0.00094433874,-9.382048484094397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2VRh3_relaxed.cif,-0.61741614,Sm2VRh3,5.333333333333333,3.590109871423003
DiffCSP-gen,formula_Sc4Si2GeRu2_relaxed.cif,-0.00010259077,-0.0616891614521327,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc4Si2GeRu2_relaxed.cif,-0.7943469,Sc4Si2GeRu2,5.111111111111111,1.6960375024970833
DiffCSP-gen,formula_Sc2CNCl2_relaxed.cif,0.9999471,-1.883353279762372,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2CNCl2_relaxed.cif,-1.7937937,Sc2CNCl2,2.3333333333333335,0.9428090415820634
DiffCSP-gen,formula_SrCaCuRh_relaxed.cif,-0.0016615167,-1.167237480720342,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaCuRh_relaxed.cif,-0.13113104,SrCaCuRh,8.0,0.0
DiffCSP-gen,formula_SrC3O8_relaxed.cif,0.9991114,-0.1991916316622789,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrC3O8_relaxed.cif,-2.0697353,SrC3O8,1.9166666666666667,1.6562172428626492
DiffCSP-gen,formula_SrSbPd_relaxed.cif,0.00063002855,-1.948579889760732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrSbPd_relaxed.cif,-0.99558103,SrSbPd,6.0,4.242640687119285
DiffCSP-gen,formula_Si3H3O8_relaxed.cif,0.998515,-1.0943151786547836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si3H3O8_relaxed.cif,-2.3532197,Si3H3O8,1.7142857142857142,1.0301575072754254
DiffCSP-gen,formula_SrVO3_relaxed.cif,0.99760914,-2.1358085110531613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrVO3_relaxed.cif,-2.9150493,SrVO3,4.0,2.5298221281347035
DiffCSP-gen,formula_ScFeCu4AgS7_relaxed.cif,0.0027985573,-0.0335865611582777,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScFeCu4AgS7_relaxed.cif,-0.7700441,ScFeCu4AgS7,4.0,1.0
DiffCSP-gen,formula_Sr(AlAs)2_relaxed.cif,-0.00071948394,-0.8451966204629047,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(AlAs)2_relaxed.cif,-0.72582626,Sr(AlAs)2,5.6,3.2000000000000006
DiffCSP-gen,formula_SrFeCuO3_relaxed.cif,0.4602374,-0.7607981168415084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrFeCuO3_relaxed.cif,-1.8016838,SrFeCuO3,2.8333333333333335,1.2133516482134197
DiffCSP-gen,formula_ScMn2RuO6_relaxed.cif,0.007367026,-0.077821342483079,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScMn2RuO6_relaxed.cif,-2.3156004,ScMn2RuO6,3.7,1.3453624047073711
DiffCSP-gen,formula_SrMnCo3H2O5_relaxed.cif,0.99924064,-0.6584078743964182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMnCo3H2O5_relaxed.cif,-1.4254942,SrMnCo3H2O5,2.4166666666666665,1.8008485654145259
DiffCSP-gen,formula_Sr2ZrTiO6_relaxed.cif,1.0009334,-1.367329684687427,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2ZrTiO6_relaxed.cif,-3.6146796,Sr2ZrTiO6,3.4,1.7435595774162693
DiffCSP-gen,formula_Sr6CaCuO10_relaxed.cif,0.0010276586,-1.0176841419441465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr6CaCuO10_relaxed.cif,-2.5739663,Sr6CaCuO10,3.4444444444444446,1.9212907184211758
DiffCSP-gen,formula_SiP19_relaxed.cif,0.999907,-0.0480265877471794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiP19_relaxed.cif,0.34796372,SiP19,3.0,0.31622776601683794
DiffCSP-gen,formula_Sn6Pt_relaxed.cif,-0.0003967993,-0.0494907092482819,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn6Pt_relaxed.cif,-0.2089351,Sn6Pt,2.2857142857142856,2.3733211036908783
DiffCSP-gen,formula_ScNi_relaxed.cif,0.00034369156,1.9263309523153533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScNi_relaxed.cif,-0.46222332,ScNi,8.0,0.0
DiffCSP-gen,formula_ScV_relaxed.cif,-0.0013781935,-3.996914288687857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScV_relaxed.cif,0.3362411,ScV,12.0,0.0
DiffCSP-gen,formula_ScSe2_relaxed.cif,1.0009383,-6.560506828778818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScSe2_relaxed.cif,-1.6704183,ScSe2,3.6666666666666665,2.0548046676563256
DiffCSP-gen,formula_SbTePt_relaxed.cif,-0.001151368,-0.4842268753647165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbTePt_relaxed.cif,-0.5833744,SbTePt,4.0,1.4142135623730951
DiffCSP-gen,formula_SrIn3_relaxed.cif,-0.0008855909,-1.1203835470286552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrIn3_relaxed.cif,-0.28946328,SrIn3,5.0,2.1213203435596424
DiffCSP-gen,formula_Sm2(AlNi)3_relaxed.cif,-0.00050906837,-0.0526838704352849,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2(AlNi)3_relaxed.cif,-0.54084843,Sm2(AlNi)3,7.0,1.5
DiffCSP-gen,formula_SnPd3_relaxed.cif,0.0004748404,-2.4197727504067323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnPd3_relaxed.cif,-0.48997104,SnPd3,12.0,0.0
DiffCSP-gen,formula_Sn3(SI2)2_relaxed.cif,1.0008892,-0.1452158078114352,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn3(SI2)2_relaxed.cif,-0.64113516,Sn3(SI2)2,1.8888888888888888,0.5665577237325317
DiffCSP-gen,formula_SrNd(PtO3)2_relaxed.cif,0.99894285,-8.648002733325448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrNd(PtO3)2_relaxed.cif,-2.19912,SrNd(PtO3)2,3.4,1.8000000000000003
DiffCSP-gen,formula_Sr3MgB2ClO7_relaxed.cif,0.99917865,-0.4540877819037039,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3MgB2ClO7_relaxed.cif,-3.1262736,Sr3MgB2ClO7,2.5,1.4015297764534702
DiffCSP-gen,formula_RbV2In2(FeO4)3_relaxed.cif,0.99881923,-0.2007041341768219,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbV2In2(FeO4)3_relaxed.cif,-2.017219,RbV2In2(FeO4)3,3.25,1.3369741957120937
DiffCSP-gen,formula_Ru3PtN_relaxed.cif,-0.0017607436,-1.4458809690511654e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Ru3PtN_relaxed.cif,0.14105281,Ru3PtN,4.8,3.919183588453085
DiffCSP-gen,formula_Sr2In2AsN2Cl_relaxed.cif,0.99396884,-1.168736501121875,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2In2AsN2Cl_relaxed.cif,-0.94635224,Sr2In2AsN2Cl,3.75,1.0897247358851685
DiffCSP-gen,formula_Si2S5_relaxed.cif,1.0006438,-0.3373101462605161,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si2S5_relaxed.cif,-0.8425052,Si2S5,2.5714285714285716,0.9035079029052513
DiffCSP-gen,formula_Sm3FeSn3Sb2_relaxed.cif,0.00015329197,-0.029423707974013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3FeSn3Sb2_relaxed.cif,-0.6781026,Sm3FeSn3Sb2,5.444444444444445,2.3622546250521443
DiffCSP-gen,formula_SiNi7C3S_relaxed.cif,-0.0008711815,-0.5248088842096535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiNi7C3S_relaxed.cif,-0.058732614,SiNi7C3S,3.5,1.7559422921421233
DiffCSP-gen,formula_SrEuGdSbO5_relaxed.cif,-0.0014124028,-0.7439986224867636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuGdSbO5_relaxed.cif,-2.933772,SrEuGdSbO5,3.3333333333333335,1.1547005383792515
DiffCSP-gen,formula_Sr2Cu2O5_relaxed.cif,-0.0023093335,-2.323578648082772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Cu2O5_relaxed.cif,-1.961732,Sr2Cu2O5,3.6666666666666665,2.0
DiffCSP-gen,formula_Sn7Te12I_relaxed.cif,1.0005087,-0.012926179379334,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn7Te12I_relaxed.cif,-0.34915876,Sn7Te12I,3.55,1.3955285736952865
DiffCSP-gen,formula_Sm2AlGaNiGe7_relaxed.cif,-0.0005351864,-0.0469553432170218,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2AlGaNiGe7_relaxed.cif,-0.41800794,Sm2AlGaNiGe7,4.583333333333333,2.899952106884219
DiffCSP-gen,formula_ScNiGe_relaxed.cif,-0.0008578822,-8.790324938460647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScNiGe_relaxed.cif,-0.77452767,ScNiGe,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_ScO_relaxed.cif,-0.00073854625,-1.1913011378465827e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScO_relaxed.cif,-3.2955177,ScO,6.0,0.0
DiffCSP-gen,formula_ScSn7Au_relaxed.cif,0.0007457733,-0.0447641446524725,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScSn7Au_relaxed.cif,-0.20992182,ScSn7Au,6.666666666666667,3.0550504633038935
DiffCSP-gen,formula_SrMg_relaxed.cif,-0.001324445,-8.993453466848128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMg_relaxed.cif,-0.053507283,SrMg,8.0,0.0
DiffCSP-gen,formula_SrN4_relaxed.cif,0.99908006,-0.1037132060427173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrN4_relaxed.cif,0.09254807,SrN4,2.6,2.3323807579381204
DiffCSP-gen,formula_SrYbAu_relaxed.cif,-0.00013902783,-7.70296082903857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrYbAu_relaxed.cif,-0.77320194,SrYbAu,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Sm2ZnSi_relaxed.cif,-0.00094144046,-0.0600824596637395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2ZnSi_relaxed.cif,-0.4810579,Sm2ZnSi,8.0,0.0
DiffCSP-gen,formula_SrMg2AlB5O_relaxed.cif,0.0016932972,-0.1591654207767227,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMg2AlB5O_relaxed.cif,-0.7039926,SrMg2AlB5O,2.3,0.7810249675906654
DiffCSP-gen,formula_SrCu7S8_relaxed.cif,0.003086064,-0.5027673682155395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCu7S8_relaxed.cif,-0.66586816,SrCu7S8,3.875,0.6959705453537527
DiffCSP-gen,formula_Sb2Se3_relaxed.cif,0.9983263,-1.0925810382659225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb2Se3_relaxed.cif,-0.44725144,Sb2Se3,3.25,1.1779218989389746
DiffCSP-gen,formula_SrFeNiP2O9_relaxed.cif,-0.0015068538,-0.3680990890752586,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrFeNiP2O9_relaxed.cif,-2.3581471,SrFeNiP2O9,1.9285714285714286,1.486332289048915
DiffCSP-gen,formula_Sr4N9_relaxed.cif,0.9999025,-0.0762711848096481,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4N9_relaxed.cif,-0.68374443,Sr4N9,2.3846153846153846,2.0206039287021067
DiffCSP-gen,formula_Si7Ni10_relaxed.cif,0.0002252534,-1.0676822347192097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si7Ni10_relaxed.cif,-0.4611643,Si7Ni10,5.882352941176471,1.3232025740237636
DiffCSP-gen,formula_SmBiAu_relaxed.cif,-0.0011398718,-0.2057075638313147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmBiAu_relaxed.cif,-0.7963482,SmBiAu,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Sn3Au_relaxed.cif,0.0013156608,-0.7633525768032081,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn3Au_relaxed.cif,-0.07023465,Sn3Au,3.5,1.4142135623730951
DiffCSP-gen,formula_Sb2Pt_relaxed.cif,-0.0018396899,-8.561698650344747e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb2Pt_relaxed.cif,-0.5265142,Sb2Pt,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_SiH3O4_relaxed.cif,0.9995221,-0.3206380883090695,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiH3O4_relaxed.cif,-1.8642647,SiH3O4,1.75,0.9682458365518543
DiffCSP-gen,formula_SmTaO3_relaxed.cif,0.0014891326,-2.8311654721186805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmTaO3_relaxed.cif,-3.1441545,SmTaO3,3.2,1.6
DiffCSP-gen,formula_Sc2Al4OsPd_relaxed.cif,-0.0002306886,6.81334645322199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2Al4OsPd_relaxed.cif,-0.6544252,Sc2Al4OsPd,6.375,2.496873044429772
DiffCSP-gen,formula_SmHoInAg_relaxed.cif,0.0011132471,-0.0438366455769508,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmHoInAg_relaxed.cif,-0.3586889,SmHoInAg,12.0,0.0
DiffCSP-gen,formula_Sr2NiO4_relaxed.cif,-0.0018586963,-1.8319945994059938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2NiO4_relaxed.cif,-2.1769452,Sr2NiO4,4.285714285714286,3.3685217493004562
DiffCSP-gen,formula_ReCl2O_relaxed.cif,0.9999474,-0.1642259544948562,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReCl2O_relaxed.cif,-1.3826721,ReCl2O,1.75,0.7216878364870323
DiffCSP-gen,formula_Si7GeMo8_relaxed.cif,0.0010333695,-0.2473401080229344,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si7GeMo8_relaxed.cif,-0.3506727,Si7GeMo8,6.0,0.0
DiffCSP-gen,formula_Se2O7_relaxed.cif,1.0001059,-1.2169820714412671,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se2O7_relaxed.cif,-0.77367723,Se2O7,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_RbMnO_relaxed.cif,-7.9441816e-05,-0.0971021945864911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbMnO_relaxed.cif,-1.3426758,RbMnO,2.6666666666666665,0.4714045207910317
DiffCSP-gen,formula_Si7Ni13_relaxed.cif,0.0001393035,-1.432035564380862e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si7Ni13_relaxed.cif,-0.4826207,Si7Ni13,7.6,1.5297058540778354
DiffCSP-gen,formula_Sr2CaPrO4_relaxed.cif,0.0069876984,-2.093187791177018e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2CaPrO4_relaxed.cif,-3.1161103,Sr2CaPrO4,6.0,0.0
DiffCSP-gen,formula_ScCuAs_relaxed.cif,-9.2193484e-05,-5.767207246101669e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCuAs_relaxed.cif,-0.83203304,ScCuAs,6.0,4.242640687119285
DiffCSP-gen,formula_RbLi4VO6_relaxed.cif,0.9982784,-0.2223659771631732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbLi4VO6_relaxed.cif,-2.0639267,RbLi4VO6,4.083333333333333,3.1479711279206843
DiffCSP-gen,formula_SrBr2_relaxed.cif,0.9996079,-0.0959797533268031,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrBr2_relaxed.cif,-2.1337142,SrBr2,4.666666666666667,1.699673171197595
DiffCSP-gen,formula_SbPd_relaxed.cif,-0.0011613816,-6.548890200030419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbPd_relaxed.cif,-0.53892255,SbPd,7.0,1.0
DiffCSP-gen,formula_Sc2SiNi2Ge_relaxed.cif,-0.00114448,-1.878082845179956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2SiNi2Ge_relaxed.cif,-0.81741416,Sc2SiNi2Ge,6.0,4.242640687119285
DiffCSP-gen,formula_SmCoSi3_relaxed.cif,0.00067355856,-0.2889821118164095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCoSi3_relaxed.cif,-0.61563015,SmCoSi3,5.2,5.5641710972974225
DiffCSP-gen,formula_Sc4Al5Ni9GeB_relaxed.cif,-0.0004931316,-1.0617166850743105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc4Al5Ni9GeB_relaxed.cif,-0.59760445,Sc4Al5Ni9GeB,5.05,2.2017038856304
DiffCSP-gen,formula_ScTiCoSn_relaxed.cif,-0.00048591197,-0.1736757047417964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScTiCoSn_relaxed.cif,-0.43528438,ScTiCoSn,4.0,2.0
DiffCSP-gen,formula_Sn2Te3_relaxed.cif,1.0007344,-4.80818367781439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn2Te3_relaxed.cif,-0.37454355,Sn2Te3,3.8,1.5999999999999999
DiffCSP-gen,formula_Sr5Cd12_relaxed.cif,-0.0020027533,-8.146727629938229e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr5Cd12_relaxed.cif,-0.32394767,Sr5Cd12,6.117647058823529,1.7109458320292927
DiffCSP-gen,formula_Sc2IrRu_relaxed.cif,0.0004741922,-8.10181612280979e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2IrRu_relaxed.cif,-0.82616913,Sc2IrRu,8.0,0.0
DiffCSP-gen,formula_Sn5Se7_relaxed.cif,0.9999156,-0.624930002673844,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn5Se7_relaxed.cif,-0.6024873,Sn5Se7,2.6666666666666665,1.0274023338281628
DiffCSP-gen,formula_RbTi2AlO6_relaxed.cif,1.0006174,-1.406856959425567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTi2AlO6_relaxed.cif,-3.234591,RbTi2AlO6,3.0,1.8973665961010275
DiffCSP-gen,formula_SmSn13_relaxed.cif,0.00090262294,-7.314705931726596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSn13_relaxed.cif,-0.0758784,SmSn13,11.428571428571429,0.6226998490772391
DiffCSP-gen,formula_Sr2Mg2CuO5_relaxed.cif,-0.0013735667,-6.3496973823663865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Mg2CuO5_relaxed.cif,-2.5327475,Sr2Mg2CuO5,3.6,1.4966629547095764
DiffCSP-gen,formula_RbTl3Cr3CuO10_relaxed.cif,0.999267,-0.3344891329291939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTl3Cr3CuO10_relaxed.cif,-1.571905,RbTl3Cr3CuO10,2.388888888888889,1.4196591487978485
DiffCSP-gen,formula_Si3Cl9O_relaxed.cif,1.0011744,-1.0405619262008836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si3Cl9O_relaxed.cif,-1.9139165,Si3Cl9O,1.3076923076923077,0.8213137116947163
DiffCSP-gen,formula_Sr2Ge2Pt2O3F_relaxed.cif,0.006037578,-0.0782112554144288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Ge2Pt2O3F_relaxed.cif,-1.922985,Sr2Ge2Pt2O3F,2.4,1.624807680927192
DiffCSP-gen,formula_SrCePrGe2PbS8_relaxed.cif,0.9987098,-0.0699845300950654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCePrGe2PbS8_relaxed.cif,-1.5287436,SrCePrGe2PbS8,2.857142857142857,1.6842608746502281
DiffCSP-gen,formula_Sb2S3O11_relaxed.cif,1.0003613,-1.3216623362871476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb2S3O11_relaxed.cif,-1.7898107,Sb2S3O11,1.75,1.0897247358851685
DiffCSP-gen,formula_Sc(UB2)2_relaxed.cif,-5.0380826e-05,-0.0201695619472804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc(UB2)2_relaxed.cif,-0.48281667,Sc(UB2)2,5.428571428571429,3.6196741312342646
DiffCSP-gen,formula_ScBr4_relaxed.cif,0.99866927,-0.2585072307860755,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScBr4_relaxed.cif,-1.7749964,ScBr4,1.6,0.66332495807108
DiffCSP-gen,formula_Sr(Mg2P)2_relaxed.cif,0.94198704,-0.3532374874092874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(Mg2P)2_relaxed.cif,-0.7247298,Sr(Mg2P)2,4.0,1.3093073414159542
DiffCSP-gen,formula_Re3H8_relaxed.cif,-0.0016021505,-2.7046370602346177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Re3H8_relaxed.cif,0.57375,Re3H8,6.545454545454546,0.8907235428302465
DiffCSP-gen,formula_ScSiPd_relaxed.cif,1.1570752e-05,-1.2671648490661826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScSiPd_relaxed.cif,-0.9795929,ScSiPd,6.333333333333333,3.299831645537222
DiffCSP-gen,formula_SrNiO2_relaxed.cif,-0.0015175194,-0.6819481905934957,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrNiO2_relaxed.cif,-1.8709339,SrNiO2,3.0,1.0
DiffCSP-gen,formula_SbAu2Se9_relaxed.cif,0.9997121,-0.023745859742214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbAu2Se9_relaxed.cif,-0.38090086,SbAu2Se9,1.9166666666666667,0.49300664859163473
DiffCSP-gen,formula_SrBiPt_relaxed.cif,-0.0013628751,-0.6311306157404397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrBiPt_relaxed.cif,-0.7723497,SrBiPt,6.0,4.242640687119285
DiffCSP-gen,formula_RbPbO2_relaxed.cif,0.9982103,-6.918178679129117,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbPbO2_relaxed.cif,-1.6177495,RbPbO2,3.0,1.0
DiffCSP-gen,formula_SrEuInFeO6_relaxed.cif,-0.0013199374,-1.822471344972138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuInFeO6_relaxed.cif,-2.424728,SrEuInFeO6,3.4,1.9595917942265426
DiffCSP-gen,formula_SmAl5O9F_relaxed.cif,1.0015045,-0.1211267344489492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmAl5O9F_relaxed.cif,-3.3984823,SmAl5O9F,2.9375,1.3448396744593758
DiffCSP-gen,formula_SbC4O13_relaxed.cif,0.9989203,-1.9652752749599904,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbC4O13_relaxed.cif,-1.4061605,SbC4O13,1.7777777777777777,1.314684396244359
DiffCSP-gen,formula_SeCl2_relaxed.cif,1.0006152,-0.2676319965449051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SeCl2_relaxed.cif,-0.72445,SeCl2,1.5,0.6454972243679028
DiffCSP-gen,formula_Sb(PO3)2_relaxed.cif,1.0012895,-1.380435408244557,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb(PO3)2_relaxed.cif,-2.3017592,Sb(PO3)2,1.9444444444444444,1.1290223018278651
DiffCSP-gen,formula_Sr2TiRuN3_relaxed.cif,-0.00068009645,-1.8320290474372007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2TiRuN3_relaxed.cif,-1.0511702,Sr2TiRuN3,3.142857142857143,1.355261854357877
DiffCSP-gen,formula_Sn8Ru_relaxed.cif,0.00071036816,-5.270788363360765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn8Ru_relaxed.cif,-0.047992527,Sn8Ru,2.0,2.160246899469287
DiffCSP-gen,formula_SrYb2(Cu3S2)2_relaxed.cif,1.0009884,-0.0283675309107588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrYb2(Cu3S2)2_relaxed.cif,-1.1433719,SrYb2(Cu3S2)2,3.6923076923076925,2.266295363485575
DiffCSP-gen,formula_SmCrFeB3C_relaxed.cif,-0.00083053485,-2.0925101330236737,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCrFeB3C_relaxed.cif,-0.43052456,SmCrFeB3C,2.2857142857142856,1.0301575072754257
DiffCSP-gen,formula_Sr2In2HgAu_relaxed.cif,-0.0008247793,-0.023294380927997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2In2HgAu_relaxed.cif,-0.5550276,Sr2In2HgAu,5.833333333333333,2.733536577809454
DiffCSP-gen,formula_ScUNb2O8_relaxed.cif,0.006230451,-2.9176412691488074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScUNb2O8_relaxed.cif,-3.3365202,ScUNb2O8,2.5833333333333335,0.8620067027323834
DiffCSP-gen,formula_Sm3Bi3Au2_relaxed.cif,-0.00095840916,-1.053365693250132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Bi3Au2_relaxed.cif,-0.78754365,Sm3Bi3Au2,5.25,3.6996621467371855
DiffCSP-gen,formula_SrEu2Sb_relaxed.cif,-0.0014092401,-3.0937388695296443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEu2Sb_relaxed.cif,-0.73939395,SrEu2Sb,10.5,1.5
DiffCSP-gen,formula_SmZnPt_relaxed.cif,0.00036121905,-3.894812694520849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmZnPt_relaxed.cif,-0.9118322,SmZnPt,7.666666666666667,2.9814239699997196
DiffCSP-gen,formula_Sb3TeI12_relaxed.cif,0.9991367,-0.1458225206117882,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb3TeI12_relaxed.cif,-0.54916775,Sb3TeI12,1.5625,0.7043392293490403
DiffCSP-gen,formula_SmPd3_relaxed.cif,-0.0005791597,-8.031342899492081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmPd3_relaxed.cif,-0.8372283,SmPd3,12.0,0.0
DiffCSP-gen,formula_SrCaCoN2_relaxed.cif,-0.00058889017,-1.6019065619053416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaCoN2_relaxed.cif,-0.73454905,SrCaCoN2,2.8,1.8330302779823358
DiffCSP-gen,formula_ScIO_relaxed.cif,1.0001826,-0.6588929117077074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScIO_relaxed.cif,-2.823268,ScIO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_SrEuGdCu3O10_relaxed.cif,-0.0021882132,-0.460956838388831,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuGdCu3O10_relaxed.cif,-1.8498403,SrEuGdCu3O10,3.5,2.3717082451262845
DiffCSP-gen,formula_SmCu2Si_relaxed.cif,-0.0002648905,-2.378345485095081,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCu2Si_relaxed.cif,-0.36706835,SmCu2Si,6.5,1.5
DiffCSP-gen,formula_Sr2NdTi(CuO4)2_relaxed.cif,-0.00067581236,-0.090172875608132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2NdTi(CuO4)2_relaxed.cif,-2.6759045,Sr2NdTi(CuO4)2,3.2857142857142856,2.281245631810187
DiffCSP-gen,formula_Sc3Br4_relaxed.cif,-0.0025793575,-7.191100524530436e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Br4_relaxed.cif,-1.1901528,Sc3Br4,5.142857142857143,0.8329931278350429
DiffCSP-gen,formula_Sr2Li2Cr2PtS4_relaxed.cif,0.0015790015,-0.2304542565561421,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Li2Cr2PtS4_relaxed.cif,-1.3014908,Sr2Li2Cr2PtS4,4.2727272727272725,2.2193737483152187
DiffCSP-gen,formula_Sr2Ti(NO)2_relaxed.cif,0.004312083,-8.90885211899623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Ti(NO)2_relaxed.cif,-2.27028,Sr2Ti(NO)2,2.0,1.6903085094570331
DiffCSP-gen,formula_RbS2O5_relaxed.cif,0.99983966,-0.7143457696958186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbS2O5_relaxed.cif,-1.897067,RbS2O5,2.0,1.7320508075688772
DiffCSP-gen,formula_Sr2Yb2(PdPb)5_relaxed.cif,-0.00065621734,-0.0276260179954184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Yb2(PdPb)5_relaxed.cif,-0.6127113,Sr2Yb2(PdPb)5,4.857142857142857,1.7670452681218543
DiffCSP-gen,formula_ScCdNi4_relaxed.cif,-0.00047549605,-7.0391835246947e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCdNi4_relaxed.cif,-0.3540154,ScCdNi4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Re2B5W_relaxed.cif,0.00066237524,-0.2205444129668543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Re2B5W_relaxed.cif,-0.20507112,Re2B5W,3.625,1.9324531042175384
DiffCSP-gen,formula_Se3O7_relaxed.cif,1.0002853,-1.4315699098629449,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se3O7_relaxed.cif,-1.0691596,Se3O7,1.4,0.7999999999999999
DiffCSP-gen,formula_SrCrInS3I_relaxed.cif,0.002986487,-0.0305529900369363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCrInS3I_relaxed.cif,-1.3681337,SrCrInS3I,2.5,1.4015297764534702
DiffCSP-gen,formula_Sr(ZnGe)2_relaxed.cif,-0.00045473874,-0.0896702487458788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(ZnGe)2_relaxed.cif,-0.36159378,Sr(ZnGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_ReB2RuW_relaxed.cif,-0.0012200363,-2.752142864182109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReB2RuW_relaxed.cif,-0.29986054,ReB2RuW,3.6,1.9595917942265426
DiffCSP-gen,formula_SrCd3H3C2O11_relaxed.cif,0.9988264,-0.9535596473097474,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCd3H3C2O11_relaxed.cif,-1.6935129,SrCd3H3C2O11,2.05,1.7457090250096092
DiffCSP-gen,formula_SrEuTcO6_relaxed.cif,-0.00072237104,-1.5134740021051225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuTcO6_relaxed.cif,-2.5971575,SrEuTcO6,2.5555555555555554,2.2166597048066667
DiffCSP-gen,formula_SnO2_relaxed.cif,0.99892366,-0.4046990229444837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnO2_relaxed.cif,-2.0870955,SnO2,4.0,1.4142135623730951
DiffCSP-gen,formula_Sr3CN6_relaxed.cif,1.0006313,1.159684409986902e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3CN6_relaxed.cif,-0.8707936,Sr3CN6,2.6,2.727636339397171
DiffCSP-gen,formula_SeCl3_relaxed.cif,1.0007898,-0.2424069149992338,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SeCl3_relaxed.cif,-0.7964834,SeCl3,1.5,0.7071067811865476
DiffCSP-gen,formula_SrGe2_relaxed.cif,-0.0010201186,-1.0087102804151684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGe2_relaxed.cif,-0.514199,SrGe2,6.0,4.242640687119285
DiffCSP-gen,formula_SrMg2Ru_relaxed.cif,-0.0014866218,-8.941059791158379e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMg2Ru_relaxed.cif,-0.080174655,SrMg2Ru,4.25,1.299038105676658
DiffCSP-gen,formula_SnBi3I16_relaxed.cif,0.9999746,-0.6388755852336959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnBi3I16_relaxed.cif,-0.37624562,SnBi3I16,2.3,1.3453624047073711
DiffCSP-gen,formula_SrCaYb2_relaxed.cif,-0.0013496615,-8.254539067050162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaYb2_relaxed.cif,0.03318806,SrCaYb2,12.0,0.0
DiffCSP-gen,formula_Sr2Ca5SnN12_relaxed.cif,0.9991499,-1.7189625911644006,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Ca5SnN12_relaxed.cif,-0.45713264,Sr2Ca5SnN12,2.6,1.9595917942265426
DiffCSP-gen,formula_SmTe_relaxed.cif,0.0014460348,-1.5220901822573516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmTe_relaxed.cif,-1.5355692,SmTe,6.0,0.0
DiffCSP-gen,formula_ScIn(AgTe)3_relaxed.cif,0.0032144673,-0.0643174064198014,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScIn(AgTe)3_relaxed.cif,-0.5495235,ScIn(AgTe)3,5.5,1.5
DiffCSP-gen,formula_Sn3GeTe9As_relaxed.cif,1.0012765,-0.1010539445374728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn3GeTe9As_relaxed.cif,-0.3550675,Sn3GeTe9As,2.642857142857143,1.493181782883348
DiffCSP-gen,formula_SmIn4Co_relaxed.cif,-0.0005979277,-1.070935151987798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmIn4Co_relaxed.cif,-0.2620907,SmIn4Co,3.8333333333333335,3.41158158174312
DiffCSP-gen,formula_Sb4Cl9_relaxed.cif,0.9999286,-0.3466033753517898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb4Cl9_relaxed.cif,-1.210053,Sb4Cl9,1.3846153846153846,0.737820234355803
DiffCSP-gen,formula_Sr4Zn3Ge3Pt2_relaxed.cif,-0.00039302558,-0.1112153961032787,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Zn3Ge3Pt2_relaxed.cif,-0.6394687,Sr4Zn3Ge3Pt2,4.416666666666667,1.846543317180028
DiffCSP-gen,formula_Sr2LiAl(AsO3)2_relaxed.cif,0.9997312,-0.2364373363344451,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2LiAl(AsO3)2_relaxed.cif,-2.5572822,Sr2LiAl(AsO3)2,2.5,0.9574271077563381
DiffCSP-gen,formula_Sr2FeSnO4_relaxed.cif,1.0003014,-1.0880590795063685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2FeSnO4_relaxed.cif,-2.31576,Sr2FeSnO4,2.5,1.224744871391589
DiffCSP-gen,formula_SrCd2Ag_relaxed.cif,-0.0005380362,-9.97486576327375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCd2Ag_relaxed.cif,-0.3093016,SrCd2Ag,6.5,1.6583123951777
DiffCSP-gen,formula_RbTiS_relaxed.cif,-0.00031594932,-9.508137274758353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTiS_relaxed.cif,-1.279947,RbTiS,4.0,0.0
DiffCSP-gen,formula_Si3NiRu5_relaxed.cif,-0.0011558533,-2.164210462557461,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si3NiRu5_relaxed.cif,-0.36374405,Si3NiRu5,4.0,1.4142135623730951
DiffCSP-gen,formula_Sc7I12Cl_relaxed.cif,1.0007913,-8.02534526695669e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc7I12Cl_relaxed.cif,-1.1972057,Sc7I12Cl,2.5,1.3601470508735443
DiffCSP-gen,formula_RhCl3_relaxed.cif,1.0032406,-0.0075381377752538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RhCl3_relaxed.cif,-0.9917587,RhCl3,3.0,1.7320508075688772
DiffCSP-gen,formula_SrHfMnN3_relaxed.cif,-0.0008137487,-0.0421723725434133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrHfMnN3_relaxed.cif,-1.2443931,SrHfMnN3,4.666666666666667,1.7950549357115013
DiffCSP-gen,formula_ScPbAu2_relaxed.cif,-0.00023750961,-0.6092201088269785,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScPbAu2_relaxed.cif,-0.503868,ScPbAu2,8.5,1.6583123951777
DiffCSP-gen,formula_SbPO5_relaxed.cif,1.0022043,-1.7485577657422489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbPO5_relaxed.cif,-2.0892847,SbPO5,2.2142857142857144,1.8196770289795707
DiffCSP-gen,formula_ScInSnAu_relaxed.cif,-0.00014481694,-2.2715471546061928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScInSnAu_relaxed.cif,-0.46248743,ScInSnAu,12.0,0.0
DiffCSP-gen,formula_ScAlAu2_relaxed.cif,0.00058890507,-7.566126902026451e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScAlAu2_relaxed.cif,-0.6911305,ScAlAu2,8.0,0.0
DiffCSP-gen,formula_S2O7_relaxed.cif,0.9996666,-0.4396347043982612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_S2O7_relaxed.cif,-1.5858402,S2O7,1.5555555555555556,0.8314794192830981
DiffCSP-gen,formula_Se_relaxed.cif,1.000166,-0.1179326915620761,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se_relaxed.cif,-0.42419937,Se,2.0,0.0
DiffCSP-gen,formula_Sr2InOsO6_relaxed.cif,0.28141993,-2.205528635502715,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2InOsO6_relaxed.cif,-2.4108703,Sr2InOsO6,3.4,1.7435595774162693
DiffCSP-gen,formula_Sr2TcO6_relaxed.cif,0.9992895,-1.4809482393818991,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2TcO6_relaxed.cif,-2.4167688,Sr2TcO6,2.3333333333333335,1.8257418583505538
DiffCSP-gen,formula_SmMg2_relaxed.cif,0.0004473254,-1.4864382694881374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMg2_relaxed.cif,-0.091313586,SmMg2,8.0,4.242640687119285
DiffCSP-gen,formula_SiMo_relaxed.cif,0.0006139688,-0.0214426121234198,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiMo_relaxed.cif,-0.39517957,SiMo,5.9375,1.197327753791751
DiffCSP-gen,formula_Sr2SmTaO6_relaxed.cif,0.9983897,-1.693049350240191e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2SmTaO6_relaxed.cif,-3.5653098,Sr2SmTaO6,2.6,2.0591260281974
DiffCSP-gen,formula_Sr4Ge3_relaxed.cif,-0.0004772246,-0.6240306765817906,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Ge3_relaxed.cif,-0.6071185,Sr4Ge3,4.857142857142857,2.5314350209527645
DiffCSP-gen,formula_ScSn3_relaxed.cif,0.00033470988,-0.4220328128517133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScSn3_relaxed.cif,-0.30155003,ScSn3,9.0,0.0
DiffCSP-gen,formula_SrGe2N3_relaxed.cif,1.0002955,-9.49810327267159,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGe2N3_relaxed.cif,-0.4351806,SrGe2N3,3.6666666666666665,1.2472191289246473
DiffCSP-gen,formula_Sr2AuO2_relaxed.cif,0.9982685,-5.558209978080499,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2AuO2_relaxed.cif,-2.3400836,Sr2AuO2,4.8,1.469693845669907
DiffCSP-gen,formula_Sm2SiGeB2C_relaxed.cif,0.00022708625,-0.0240590857003749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2SiGeB2C_relaxed.cif,-0.5347072,Sm2SiGeB2C,1.4285714285714286,0.4948716593053935
DiffCSP-gen,formula_SrCoSiAgSn_relaxed.cif,0.0004254803,-0.5953861346813111,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCoSiAgSn_relaxed.cif,-0.3430016,SrCoSiAgSn,4.0,3.63318042491699
DiffCSP-gen,formula_ScGa3Fe2Ni3Pt_relaxed.cif,-0.0010171458,-1.8527320453214644,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScGa3Fe2Ni3Pt_relaxed.cif,-0.41139847,ScGa3Fe2Ni3Pt,8.8,0.6
DiffCSP-gen,formula_SmMg2Ga5_relaxed.cif,-0.0009529479,-1.130225841874943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMg2Ga5_relaxed.cif,-0.33098283,SmMg2Ga5,8.0,3.1622776601683795
DiffCSP-gen,formula_SrCaFePdO4_relaxed.cif,0.00047325343,-0.1634856925927183,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaFePdO4_relaxed.cif,-2.172022,SrCaFePdO4,3.5,1.9364916731037085
DiffCSP-gen,formula_SbAs(AuS4)2_relaxed.cif,0.99955285,-0.1182968318387207,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbAs(AuS4)2_relaxed.cif,-0.42121783,SbAs(AuS4)2,2.0833333333333335,0.9537935951882998
DiffCSP-gen,formula_Sr3Ca3(WO5)2_relaxed.cif,0.9930577,-2.856363221415423,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Ca3(WO5)2_relaxed.cif,-2.8699923,Sr3Ca3(WO5)2,3.111111111111111,1.7284832429004495
DiffCSP-gen,formula_Sn3Pb5_relaxed.cif,-0.0010247529,-3.8289971289211864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn3Pb5_relaxed.cif,0.0060440004,Sn3Pb5,12.0,0.0
DiffCSP-gen,formula_ScIn2(CoTe2)2_relaxed.cif,0.53365916,-0.0601504000762078,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScIn2(CoTe2)2_relaxed.cif,-0.595339,ScIn2(CoTe2)2,3.6666666666666665,2.0816659994661326
DiffCSP-gen,formula_Sr2Li3V(GeS4)2_relaxed.cif,0.99885416,-0.0881587349315254,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Li3V(GeS4)2_relaxed.cif,-1.449605,Sr2Li3V(GeS4)2,3.125,1.4947825928876748
DiffCSP-gen,formula_SnB(HO2)6_relaxed.cif,0.99912024,-0.2366454803422261,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnB(HO2)6_relaxed.cif,-1.1653374,SnB(HO2)6,1.5,1.0723805294763609
DiffCSP-gen,formula_Sc2Si3_relaxed.cif,-0.00047347695,-1.329332663174544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2Si3_relaxed.cif,-0.66961026,Sc2Si3,5.066666666666666,2.9992591677871983
DiffCSP-gen,formula_Sr3Mg2O5_relaxed.cif,1.000628,-0.2010754615754045,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Mg2O5_relaxed.cif,-2.9857583,Sr3Mg2O5,3.0,1.5491933384829668
DiffCSP-gen,formula_RbTlFe(CuO2)3_relaxed.cif,-0.0013808645,-2.6496404649678102,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTlFe(CuO2)3_relaxed.cif,-1.2221351,RbTlFe(CuO2)3,3.5833333333333335,1.3819269959814167
DiffCSP-gen,formula_Re3BN_relaxed.cif,-0.0014113262,-0.2617834902790242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Re3BN_relaxed.cif,-0.21558784,Re3BN,4.0,1.0954451150103321
DiffCSP-gen,formula_SiH9O8_relaxed.cif,0.9996486,-1.145442601958465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiH9O8_relaxed.cif,-1.4134685,SiH9O8,1.2777777777777777,0.7307192465536614
DiffCSP-gen,formula_Sr3Co3ClO6_relaxed.cif,0.99953854,-0.7077394923150372,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Co3ClO6_relaxed.cif,-2.1497498,Sr3Co3ClO6,2.6923076923076925,1.2015768732164083
DiffCSP-gen,formula_SmSiAg_relaxed.cif,0.00078525394,-5.6951675014948575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSiAg_relaxed.cif,-0.54915375,SmSiAg,5.333333333333333,2.0548046676563256
DiffCSP-gen,formula_SmTiO3_relaxed.cif,-0.000495024,-1.6638037066311446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmTiO3_relaxed.cif,-3.5820003,SmTiO3,3.2,1.5999999999999999
DiffCSP-gen,formula_Sr3LiTl5_relaxed.cif,-0.0011017919,-0.0114827392608367,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3LiTl5_relaxed.cif,-0.3439389,Sr3LiTl5,4.555555555555555,2.0608041101101566
DiffCSP-gen,formula_S2N_relaxed.cif,1.0016503,-0.3976525471217109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_S2N_relaxed.cif,-0.20632693,S2N,1.5,0.6454972243679028
DiffCSP-gen,formula_ScInSe2_relaxed.cif,0.9999348,-1.3820293573843472,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScInSe2_relaxed.cif,-1.3584735,ScInSe2,3.0,0.0
DiffCSP-gen,formula_RbLiZrBrCl14_relaxed.cif,1.001173,-0.2328638259864028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbLiZrBrCl14_relaxed.cif,-1.397197,RbLiZrBrCl14,1.7777777777777777,1.227262335243029
DiffCSP-gen,formula_Rh_relaxed.cif,-0.0026653633,-1.0667790521352013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Rh_relaxed.cif,0.0048176646,Rh,12.0,0.0
DiffCSP-gen,formula_SrAlCoSn13_relaxed.cif,0.0010095015,-0.8478495017392529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrAlCoSn13_relaxed.cif,-0.10491936,SrAlCoSn13,7.125,3.3330729064933458
DiffCSP-gen,formula_Sc2UTiCuAg2S7_relaxed.cif,0.0026737563,-0.0215285254393748,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2UTiCuAg2S7_relaxed.cif,-1.5471754,Sc2UTiCuAg2S7,4.285714285714286,1.4356965173029843
DiffCSP-gen,formula_SrEu2Cu2AgO7_relaxed.cif,-0.0033436976,-0.3317837249614062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEu2Cu2AgO7_relaxed.cif,-2.0167634,SrEu2Cu2AgO7,3.230769230769231,1.716608738801646
DiffCSP-gen,formula_Se11I2Br7_relaxed.cif,0.9985186,-0.1393271986925261,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se11I2Br7_relaxed.cif,-0.51781833,Se11I2Br7,1.5,0.5
DiffCSP-gen,formula_SrCdHO_relaxed.cif,0.9972913,-18.84746196840925,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCdHO_relaxed.cif,-1.504944,SrCdHO,3.5,2.5
DiffCSP-gen,formula_Rh2N_relaxed.cif,-0.0023131818,-0.2537342162489768,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Rh2N_relaxed.cif,0.21557763,Rh2N,3.0,0.816496580927726
DiffCSP-gen,formula_RbYTe2_relaxed.cif,0.99816465,-9.366821048404977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbYTe2_relaxed.cif,-1.5040156,RbYTe2,4.5,1.5
DiffCSP-gen,formula_SrCa3HgBi2O9_relaxed.cif,0.9993179,-0.4061315971610546,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCa3HgBi2O9_relaxed.cif,-2.2385077,SrCa3HgBi2O9,3.25,1.1989578808281798
DiffCSP-gen,formula_Sr2Ga2SiAg2Sn_relaxed.cif,-0.00014995784,-0.012559269946165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Ga2SiAg2Sn_relaxed.cif,-0.4232818,Sr2Ga2SiAg2Sn,6.25,4.630064794363034
DiffCSP-gen,formula_SbTeOsO7_relaxed.cif,-0.0007812083,-1.3593726436011764,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbTeOsO7_relaxed.cif,-1.568613,SbTeOsO7,2.7,1.4866068747318506
DiffCSP-gen,formula_ScN_relaxed.cif,-0.0013347939,5.586652067593307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScN_relaxed.cif,-2.0777357,ScN,6.0,0.0
DiffCSP-gen,formula_SnPd13Au2_relaxed.cif,-7.640943e-05,-7.199685281127227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnPd13Au2_relaxed.cif,-0.19127083,SnPd13Au2,12.0,0.0
DiffCSP-gen,formula_SrAu_relaxed.cif,-0.0003593117,-5.195048309932059e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrAu_relaxed.cif,-0.7342515,SrAu,8.0,0.0
DiffCSP-gen,formula_ScFeB_relaxed.cif,-0.00021760538,-1.489565985493763e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScFeB_relaxed.cif,-0.5030863,ScFeB,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_Sr2LaTaCuO7_relaxed.cif,0.9988047,-0.4747719964754722,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2LaTaCuO7_relaxed.cif,-3.0471506,Sr2LaTaCuO7,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_Sc2PdAu_relaxed.cif,-0.0002631396,-0.6586200662638179,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2PdAu_relaxed.cif,-0.8454642,Sc2PdAu,8.0,0.0
DiffCSP-gen,formula_SmEr(TePd)4_relaxed.cif,-0.00031379983,-0.3312171991236053,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmEr(TePd)4_relaxed.cif,-1.0641365,SmEr(TePd)4,5.9,2.4269322199023193
DiffCSP-gen,formula_SmBiRh_relaxed.cif,-0.0012132078,-5.1376046332732407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmBiRh_relaxed.cif,-0.7247665,SmBiRh,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Sr2CoOsO6_relaxed.cif,-0.0025210492,-1.55810366359415,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2CoOsO6_relaxed.cif,-2.284974,Sr2CoOsO6,3.4,1.7435595774162693
DiffCSP-gen,formula_SmMnO3_relaxed.cif,0.999475,-2.543695740510551e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMnO3_relaxed.cif,-2.9930863,SmMnO3,2.4,1.3564659966250536
DiffCSP-gen,formula_Sb2As3S5_relaxed.cif,0.9979644,-0.1160710909464592,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb2As3S5_relaxed.cif,-0.32647896,Sb2As3S5,1.9,0.5385164807134504
DiffCSP-gen,formula_RbTl2SbCl6_relaxed.cif,1.0003729,-0.472195093643535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTl2SbCl6_relaxed.cif,-1.5149605,RbTl2SbCl6,2.7,2.1
DiffCSP-gen,formula_SrSnGe_relaxed.cif,-0.00048547983,-6.41628147462697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrSnGe_relaxed.cif,-0.49920362,SrSnGe,4.0,1.4142135623730951
DiffCSP-gen,formula_SmDy(InSb)2_relaxed.cif,-9.4849616e-05,-1.0630687437901811,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmDy(InSb)2_relaxed.cif,-0.65578765,SmDy(InSb)2,8.333333333333334,1.699673171197595
DiffCSP-gen,formula_SmIn_relaxed.cif,-0.0005127415,-6.470340219529141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmIn_relaxed.cif,-0.45548415,SmIn,8.0,0.0
DiffCSP-gen,formula_SrDyNbCo2O8F_relaxed.cif,0.9997617,-5.386278803666428,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrDyNbCo2O8F_relaxed.cif,-2.5123005,SrDyNbCo2O8F,2.7857142857142856,1.9338551958115549
DiffCSP-gen,formula_Sr4In7As_relaxed.cif,-0.0007453263,-1.1511279750983394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4In7As_relaxed.cif,-0.52353466,Sr4In7As,4.5,2.29128784747792
DiffCSP-gen,formula_Sr2SnO4_relaxed.cif,0.99917614,-0.2534909325830193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2SnO4_relaxed.cif,-2.7137034,Sr2SnO4,3.2857142857142856,2.281245631810188
DiffCSP-gen,formula_SrEuZrMoO6_relaxed.cif,0.0019971728,-11.616868585715329,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuZrMoO6_relaxed.cif,-3.184205,SrEuZrMoO6,3.4,1.7435595774162693
DiffCSP-gen,formula_SmNi4Ge5_relaxed.cif,-0.00018409267,-0.0422011323564487,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmNi4Ge5_relaxed.cif,-0.4415529,SmNi4Ge5,6.2,2.2715633383201093
DiffCSP-gen,formula_SiH5C2SN3O4_relaxed.cif,0.99987483,-0.7287725305011381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiH5C2SN3O4_relaxed.cif,-1.079552,SiH5C2SN3O4,1.5,0.7071067811865476
DiffCSP-gen,formula_ScPt3_relaxed.cif,-0.00024178624,-1.0021628487889234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScPt3_relaxed.cif,-1.0069854,ScPt3,12.0,0.0
DiffCSP-gen,formula_SrMg2_relaxed.cif,-0.0013378784,-1.1835789686026703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMg2_relaxed.cif,-0.039987504,SrMg2,8.0,1.632993161855452
DiffCSP-gen,formula_Sr(SiAg)2_relaxed.cif,4.0035695e-05,-1.206456323128806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(SiAg)2_relaxed.cif,-0.29303578,Sr(SiAg)2,5.2,5.5641710972974225
DiffCSP-gen,formula_SmHgAu2_relaxed.cif,-0.00091402605,-0.3627389198065562,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmHgAu2_relaxed.cif,-0.55414915,SmHgAu2,8.0,0.0
DiffCSP-gen,formula_Sr3MgCuO7_relaxed.cif,-0.0010789298,-6.066125022769993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3MgCuO7_relaxed.cif,-2.170714,Sr3MgCuO7,4.25,2.3139072294858036
DiffCSP-gen,formula_Sm3Mg_relaxed.cif,-0.00025744736,-1.0546649968247556e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Mg_relaxed.cif,-0.0015467852,Sm3Mg,12.0,0.0
DiffCSP-gen,formula_ScInCu2_relaxed.cif,-0.00036115944,-9.220073974958286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScInCu2_relaxed.cif,-0.30053443,ScInCu2,8.0,0.0
DiffCSP-gen,formula_ScCuNiS4_relaxed.cif,0.0005090982,-1.3636674474740418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCuNiS4_relaxed.cif,-1.1260867,ScCuNiS4,3.7142857142857144,1.577908716741037
DiffCSP-gen,formula_SnI2_relaxed.cif,1.0002049,-0.5374415921531026,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnI2_relaxed.cif,-0.53606224,SnI2,4.0,1.4142135623730951
DiffCSP-gen,formula_Sr2CaTlIn4O12_relaxed.cif,0.99794626,-0.7756967392457786,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2CaTlIn4O12_relaxed.cif,-2.1270602,Sr2CaTlIn4O12,3.7,1.2288205727444508
DiffCSP-gen,formula_SmZnFe2BrO3_relaxed.cif,0.00093472004,-1.630386936442985,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmZnFe2BrO3_relaxed.cif,-1.8066972,SmZnFe2BrO3,3.25,0.9682458365518543
DiffCSP-gen,formula_SnHg2Te2S2Br_relaxed.cif,0.9977337,-0.281994806205799,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnHg2Te2S2Br_relaxed.cif,-0.5572115,SnHg2Te2S2Br,1.75,0.9682458365518543
DiffCSP-gen,formula_Sc3O4_relaxed.cif,1.0007055,-1.4709303707993678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3O4_relaxed.cif,-3.8012593,Sc3O4,4.285714285714286,0.6998542122237652
DiffCSP-gen,formula_Si4OF15_relaxed.cif,1.0006317,-0.8132336169016251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si4OF15_relaxed.cif,-3.3227878,Si4OF15,1.6,1.2
DiffCSP-gen,formula_Sc4Si6Ni7_relaxed.cif,-0.00027504563,-0.0104728254236151,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc4Si6Ni7_relaxed.cif,-0.80075777,Sc4Si6Ni7,5.235294117647059,2.364676616734327
DiffCSP-gen,formula_SbRh3Se4_relaxed.cif,-0.0008720495,-0.7444304685345385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbRh3Se4_relaxed.cif,-0.646783,SbRh3Se4,3.5,1.118033988749895
DiffCSP-gen,formula_SbPbAu_relaxed.cif,-0.00027889013,-0.5611589557156643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbPbAu_relaxed.cif,-0.049212158,SbPbAu,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_SrMgI4_relaxed.cif,1.0005009,-0.1379891808218306,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMgI4_relaxed.cif,-1.3741364,SrMgI4,3.0,2.1213203435596424
DiffCSP-gen,formula_Re2AgHg5O12_relaxed.cif,1.0007614,-0.5553378598132255,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Re2AgHg5O12_relaxed.cif,-1.245508,Re2AgHg5O12,2.05,1.0712142642814275
DiffCSP-gen,formula_SmAgAs2_relaxed.cif,-0.00065147877,-1.2985654121836716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmAgAs2_relaxed.cif,-0.70726573,SmAgAs2,6.0,0.0
DiffCSP-gen,formula_Si2AsRu2S_relaxed.cif,0.0043121986,-0.6021417877295766,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si2AsRu2S_relaxed.cif,-0.6114545,Si2AsRu2S,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_RbLuO2_relaxed.cif,0.9995173,-9.571478132208374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbLuO2_relaxed.cif,-3.1562188,RbLuO2,4.5,1.5
DiffCSP-gen,formula_Sr3CaI7Br_relaxed.cif,1.0015107,-0.7277684795568174,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3CaI7Br_relaxed.cif,-1.7046858,Sr3CaI7Br,4.416666666666667,1.6051133570215186
DiffCSP-gen,formula_SrCd(BrO2)6_relaxed.cif,0.9997859,-0.0471527192815018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCd(BrO2)6_relaxed.cif,-0.79415333,SrCd(BrO2)6,1.85,1.6815171720800235
DiffCSP-gen,formula_ScTeS_relaxed.cif,0.99716854,-3.142132143013727,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScTeS_relaxed.cif,-1.7268239,ScTeS,3.0,0.0
DiffCSP-gen,formula_Sr2HfMoO6_relaxed.cif,0.9988513,-2.9066235363644606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2HfMoO6_relaxed.cif,-3.2504466,Sr2HfMoO6,3.4,1.7435595774162693
DiffCSP-gen,formula_SnTe2_relaxed.cif,0.0037431195,-0.0590770826697014,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnTe2_relaxed.cif,-0.32708335,SnTe2,6.0,0.0
DiffCSP-gen,formula_SnGe2H2Cl2O5_relaxed.cif,1.0003134,-0.5914349898316643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnGe2H2Cl2O5_relaxed.cif,-1.6584306,SnGe2H2Cl2O5,1.5,0.7637626158259734
DiffCSP-gen,formula_SrCaMgPb_relaxed.cif,-0.0024177544,-0.0229008686782601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaMgPb_relaxed.cif,-0.3427485,SrCaMgPb,6.75,3.766629793329841
DiffCSP-gen,formula_Sb2O4F_relaxed.cif,-0.0014834292,-6.296797872908812,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb2O4F_relaxed.cif,-1.8151041,Sb2O4F,3.142857142857143,1.2453996981544782
DiffCSP-gen,formula_SmCdN2_relaxed.cif,0.98178875,-1.1127537089132897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCdN2_relaxed.cif,-0.27381212,SmCdN2,6.0,0.0
DiffCSP-gen,formula_SnHg_relaxed.cif,-0.00019204244,-0.5598816365182634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnHg_relaxed.cif,0.0072586685,SnHg,10.0,0.0
DiffCSP-gen,formula_Sb5Pt7_relaxed.cif,-0.0014002658,-0.2575956121203536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb5Pt7_relaxed.cif,-0.30474165,Sb5Pt7,6.083333333333333,1.114924013354971
DiffCSP-gen,formula_SmMnCu6O11_relaxed.cif,-0.0029834695,-2.603836760601473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMnCu6O11_relaxed.cif,-1.4746401,SmMnCu6O11,3.8947368421052633,1.8323047563714958
DiffCSP-gen,formula_Sm2ZnGa3_relaxed.cif,-0.0004769303,-0.0482428321688253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2ZnGa3_relaxed.cif,-0.6047805,Sm2ZnGa3,6.0,4.242640687119285
DiffCSP-gen,formula_Sr2ZnCd_relaxed.cif,-0.002271358,-9.33111854390687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2ZnCd_relaxed.cif,-0.22200686,Sr2ZnCd,8.0,0.0
DiffCSP-gen,formula_RhO2_relaxed.cif,-0.0015731491,-6.263916158201288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RhO2_relaxed.cif,-1.0784734,RhO2,4.0,1.4142135623730951
DiffCSP-gen,formula_RbLiUCl7_relaxed.cif,0.83310664,-2.057531728168486,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbLiUCl7_relaxed.cif,-2.1448524,RbLiUCl7,2.0,1.4832396974191326
DiffCSP-gen,formula_RbRuO2_relaxed.cif,0.0019791648,-0.0233504280649208,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbRuO2_relaxed.cif,-1.541639,RbRuO2,3.5,1.6583123951777
DiffCSP-gen,formula_SmInIrPt_relaxed.cif,-0.00016986579,-1.2688876769715691,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmInIrPt_relaxed.cif,-0.71288204,SmInIrPt,8.0,0.0
DiffCSP-gen,formula_Sm5Co_relaxed.cif,-0.0009835064,-0.4459473173810641,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm5Co_relaxed.cif,-0.05907853,Sm5Co,3.0555555555555554,2.2723512595797284
DiffCSP-gen,formula_ScZnPt_relaxed.cif,-0.0005531572,-1.0069753259866489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScZnPt_relaxed.cif,-0.89632213,ScZnPt,6.0,1.4142135623730951
DiffCSP-gen,formula_Sm2Zn_relaxed.cif,-0.00054098293,-0.0191074345768112,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2Zn_relaxed.cif,-0.1889598,Sm2Zn,4.0,1.8257418583505538
DiffCSP-gen,formula_Sm7O10F_relaxed.cif,1.0000864,-0.0513284353586584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm7O10F_relaxed.cif,-3.8950577,Sm7O10F,4.388888888888889,1.253390463630942
DiffCSP-gen,formula_Sm4Ga9Pd_relaxed.cif,8.063018e-05,-0.4428607229514395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm4Ga9Pd_relaxed.cif,-0.65387124,Sm4Ga9Pd,5.071428571428571,3.3050672289312213
DiffCSP-gen,formula_RbZrSe2_relaxed.cif,0.9976412,3.5715198254617954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbZrSe2_relaxed.cif,-1.5632337,RbZrSe2,4.5,1.5
DiffCSP-gen,formula_SrGd6O9_relaxed.cif,1.0001465,-0.1288221739872779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGd6O9_relaxed.cif,-3.6223447,SrGd6O9,4.125,1.165922381636102
DiffCSP-gen,formula_SmNiTe_relaxed.cif,0.0010230541,-2.6319008046641947,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmNiTe_relaxed.cif,-1.014692,SmNiTe,3.3333333333333335,1.699673171197595
DiffCSP-gen,formula_SrYbHfMgCd3SeS5Cl_relaxed.cif,0.99881864,-0.1008717128056662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrYbHfMgCd3SeS5Cl_relaxed.cif,-1.6480836,SrYbHfMgCd3SeS5Cl,3.5,1.118033988749895
DiffCSP-gen,formula_RbLiVZnFeO7_relaxed.cif,0.99833083,-0.925502500912516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbLiVZnFeO7_relaxed.cif,-1.8584559,RbLiVZnFeO7,2.9166666666666665,1.1873172373979173
DiffCSP-gen,formula_Sb2S3_relaxed.cif,1.0001495,-0.5416746920016814,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb2S3_relaxed.cif,-0.4350707,Sb2S3,2.4,0.48989794855663565
DiffCSP-gen,formula_Si5Pt11_relaxed.cif,0.00018643588,-0.0324859149774094,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si5Pt11_relaxed.cif,-0.58543766,Si5Pt11,4.0625,1.6758859597239903
DiffCSP-gen,formula_ScRh3_relaxed.cif,-0.001685299,-1.540747374606372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScRh3_relaxed.cif,-0.63550943,ScRh3,12.0,0.0
DiffCSP-gen,formula_SrPdO3_relaxed.cif,-0.0011439323,-3.934615031152101,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrPdO3_relaxed.cif,-1.8532686,SrPdO3,3.2,1.9390719429665317
DiffCSP-gen,formula_Sr4CuH5O8_relaxed.cif,0.9983053,-0.6263556440819382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4CuH5O8_relaxed.cif,-2.135977,Sr4CuH5O8,2.4444444444444446,2.454524670486058
DiffCSP-gen,formula_SrCa_relaxed.cif,-0.002397105,-4.10573599584828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCa_relaxed.cif,-0.12821524,SrCa,8.0,0.0
DiffCSP-gen,formula_SmTl3_relaxed.cif,0.00018747896,-0.9452887094828184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmTl3_relaxed.cif,-0.23254108,SmTl3,10.0,0.0
DiffCSP-gen,formula_Si3Ag2Se7S_relaxed.cif,0.99921584,-0.6795087771391496,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si3Ag2Se7S_relaxed.cif,-0.5835168,Si3Ag2Se7S,2.3846153846153846,1.0029542161850227
DiffCSP-gen,formula_SmYCo3Os_relaxed.cif,-0.0030518845,-7.61153542098755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmYCo3Os_relaxed.cif,-0.17893367,SmYCo3Os,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_SrAlSi_relaxed.cif,-0.0004255101,-1.092580269866347e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrAlSi_relaxed.cif,-0.38449508,SrAlSi,6.0,4.242640687119285
DiffCSP-gen,formula_SiAs2Pd_relaxed.cif,9.654835e-05,-1.881794593906709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiAs2Pd_relaxed.cif,-0.08968226,SiAs2Pd,7.0,1.0
DiffCSP-gen,formula_S10Br3_relaxed.cif,1.0001853,-0.1211261364546207,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_S10Br3_relaxed.cif,-0.4929793,S10Br3,1.4615384615384615,0.498518515262143
DiffCSP-gen,formula_Sc4Si2Ni_relaxed.cif,-0.00022632256,-0.0662219242443242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc4Si2Ni_relaxed.cif,-0.6799513,Sc4Si2Ni,6.0,3.1622776601683795
DiffCSP-gen,formula_SrCaMn(Cu2O3)3_relaxed.cif,-0.0035478063,-2.366578950164716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaMn(Cu2O3)3_relaxed.cif,-1.4854304,SrCaMn(Cu2O3)3,3.3333333333333335,1.632993161855452
DiffCSP-gen,formula_ScMn7Ge4_relaxed.cif,-0.0017571673,-0.0693352233241298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScMn7Ge4_relaxed.cif,-0.06474222,ScMn7Ge4,6.5,1.2583057392117916
DiffCSP-gen,formula_Sr3(InS4)2_relaxed.cif,1.0000415,-0.2254893740366197,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3(InS4)2_relaxed.cif,-1.5166283,Sr3(InS4)2,2.4615384615384617,1.692307692307692
DiffCSP-gen,formula_Sr(MnGe)2_relaxed.cif,-0.00010143593,8.58400413798987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(MnGe)2_relaxed.cif,-0.30853838,Sr(MnGe)2,6.4,4.800000000000001
DiffCSP-gen,formula_SnRh2_relaxed.cif,-0.00057429075,-0.0184560244795971,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnRh2_relaxed.cif,-0.28099623,SnRh2,9.5,1.848422751068236
DiffCSP-gen,formula_Sc2ZnRu_relaxed.cif,-0.00049900636,-9.402038922432013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2ZnRu_relaxed.cif,-0.4955269,Sc2ZnRu,8.0,0.0
DiffCSP-gen,formula_ScCdHgAu_relaxed.cif,-0.00045450777,-1.226095779223934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCdHgAu_relaxed.cif,-0.38758463,ScCdHgAu,8.0,0.0
DiffCSP-gen,formula_SnHg3BrCl2_relaxed.cif,-0.0024510399,-1.3208242017346752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnHg3BrCl2_relaxed.cif,-0.6285166,SnHg3BrCl2,5.142857142857143,0.989743318610787
DiffCSP-gen,formula_SrSmCu2(SO)2_relaxed.cif,0.008285813,-0.591667621525219,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrSmCu2(SO)2_relaxed.cif,-2.112487,SrSmCu2(SO)2,4.0,0.0
DiffCSP-gen,formula_SnWO4_relaxed.cif,0.99812424,-1.5668004055194944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnWO4_relaxed.cif,-2.0171008,SnWO4,4.0,1.4142135623730951
DiffCSP-gen,formula_SmNi5Ge3_relaxed.cif,0.00020647421,-1.2012544049976113,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmNi5Ge3_relaxed.cif,-0.46276706,SmNi5Ge3,6.666666666666667,3.741657386773941
DiffCSP-gen,formula_Sn2H5OF5_relaxed.cif,1.0012392,-0.7749775842401799,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn2H5OF5_relaxed.cif,-1.8357278,Sn2H5OF5,1.3846153846153846,0.6249260311258432
DiffCSP-gen,formula_ScAl2Re_relaxed.cif,-0.0004290901,-1.5734854331500157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScAl2Re_relaxed.cif,-0.40742856,ScAl2Re,8.5,2.179449471770337
DiffCSP-gen,formula_Sc3Mn4CrS12_relaxed.cif,0.0012347661,-0.0843286587083341,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Mn4CrS12_relaxed.cif,-1.3667274,Sc3Mn4CrS12,3.85,1.3518505834595773
DiffCSP-gen,formula_Sr2H12(NCl)3_relaxed.cif,1.0004722,-0.1776039778866623,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2H12(NCl)3_relaxed.cif,-0.9644321,Sr2H12(NCl)3,1.75,1.1779218989389746
DiffCSP-gen,formula_Sn2Se3_relaxed.cif,0.9989754,-0.0360121996812576,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn2Se3_relaxed.cif,-0.63114953,Sn2Se3,4.6,1.019803902718557
DiffCSP-gen,formula_Sm2SiSn2Pd7_relaxed.cif,0.0002674125,-9.719780011840525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2SiSn2Pd7_relaxed.cif,-0.8080329,Sm2SiSn2Pd7,4.833333333333333,2.7028791233711424
DiffCSP-gen,formula_SmAlGeOsPt_relaxed.cif,-0.00024152175,-9.209233152834405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmAlGeOsPt_relaxed.cif,-0.7646049,SmAlGeOsPt,5.0,1.8973665961010275
DiffCSP-gen,formula_SrCa2Tl10Sb_relaxed.cif,-0.0016923398,-0.5318417909513753,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCa2Tl10Sb_relaxed.cif,-0.25200534,SrCa2Tl10Sb,8.714285714285714,1.4356965173029843
DiffCSP-gen,formula_Sr4AgSb7_relaxed.cif,0.00071303546,-0.74748398608252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4AgSb7_relaxed.cif,-0.7429054,Sr4AgSb7,3.9166666666666665,3.2521360501813095
DiffCSP-gen,formula_Sc2InCu_relaxed.cif,-0.0005996153,-5.993106687573452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2InCu_relaxed.cif,-0.38187015,Sc2InCu,7.0,3.3166247903554
DiffCSP-gen,formula_RbZrF3_relaxed.cif,0.99995637,-3.066372635034201,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbZrF3_relaxed.cif,-2.760929,RbZrF3,3.6,1.9595917942265426
DiffCSP-gen,formula_Sr2MnP2Cl_relaxed.cif,0.00083011016,-0.1736647483449484,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2MnP2Cl_relaxed.cif,-1.3996718,Sr2MnP2Cl,4.666666666666667,2.494438257849294
DiffCSP-gen,formula_Sm2Au_relaxed.cif,-0.00039588287,-5.555307907670111e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2Au_relaxed.cif,-0.5475841,Sm2Au,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_SiF3_relaxed.cif,0.99989414,-1.4748915523331851,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiF3_relaxed.cif,-3.2946985,SiF3,1.5,1.0
DiffCSP-gen,formula_SrLaCl6_relaxed.cif,0.0053407773,-1.5305951436265797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLaCl6_relaxed.cif,-2.7024765,SrLaCl6,4.625,2.1758618981911515
DiffCSP-gen,formula_Sr3Ho3O8_relaxed.cif,1.0001098,-0.3134962147537611,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Ho3O8_relaxed.cif,-3.4584029,Sr3Ho3O8,3.857142857142857,1.5518257844571737
DiffCSP-gen,formula_Sr2La5(Cd2Hg)3_relaxed.cif,-0.0010055937,-4.246153719961613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2La5(Cd2Hg)3_relaxed.cif,-0.37470353,Sr2La5(Cd2Hg)3,6.0625,2.633171804117612
DiffCSP-gen,formula_Sb3Se6I_relaxed.cif,0.9980352,-0.1584065493387425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb3Se6I_relaxed.cif,-0.23604408,Sb3Se6I,2.1,0.7000000000000001
DiffCSP-gen,formula_RbPbCl3_relaxed.cif,0.99949026,-1.49802017908694,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbPbCl3_relaxed.cif,-1.841421,RbPbCl3,4.8,3.919183588453085
DiffCSP-gen,formula_Sc3Hg2O4F3_relaxed.cif,0.0068895966,-0.8892740203010613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Hg2O4F3_relaxed.cif,-3.1306455,Sc3Hg2O4F3,3.6666666666666665,1.7480147469502525
DiffCSP-gen,formula_SmMgPd_relaxed.cif,-0.0007893294,-8.208787125214533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMgPd_relaxed.cif,-0.6254334,SmMgPd,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_RbMg3C_relaxed.cif,0.008027267,-2.1781795433256423,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbMg3C_relaxed.cif,0.29226187,RbMg3C,4.8,3.919183588453085
DiffCSP-gen,formula_RbYbF4_relaxed.cif,0.99794424,-2.013344195406201,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbYbF4_relaxed.cif,-3.220844,RbYbF4,3.6666666666666665,3.091206165165235
DiffCSP-gen,formula_SrHg7Te5Se7_relaxed.cif,0.99652815,-0.2438780141398519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrHg7Te5Se7_relaxed.cif,-0.5171936,SrHg7Te5Se7,2.6,1.1575836902790226
DiffCSP-gen,formula_Sc2MnNi_relaxed.cif,-0.0009682812,-0.7150773918393662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2MnNi_relaxed.cif,-0.18541571,Sc2MnNi,8.0,0.0
DiffCSP-gen,formula_Sm(CdAs)2_relaxed.cif,-0.0022262596,-5.984186915717874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm(CdAs)2_relaxed.cif,-0.6505987,Sm(CdAs)2,4.4,0.7999999999999999
DiffCSP-gen,formula_ScRu_relaxed.cif,0.00017320737,-1.0828906579594333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScRu_relaxed.cif,-0.5728005,ScRu,8.0,0.0
DiffCSP-gen,formula_Ta2FeSi_relaxed.cif,0.0010209642,-3.198097393113642,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Ta2FeSi_relaxed.cif,-0.33804613,Ta2FeSi,10.0,0.0
DiffCSP-gen,formula_RbLiTe5O11_relaxed.cif,0.99851537,-1.232679182581394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbLiTe5O11_relaxed.cif,-1.6101476,RbLiTe5O11,2.111111111111111,1.1967032904743342
DiffCSP-gen,formula_Se11S_relaxed.cif,1.0005774,-0.1804893642764403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se11S_relaxed.cif,-0.38380474,Se11S,2.0,0.0
DiffCSP-gen,formula_SrTh5Se8_relaxed.cif,0.00015192106,-3.70514762485966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrTh5Se8_relaxed.cif,-1.805755,SrTh5Se8,7.714285714285714,0.45175395145262565
DiffCSP-gen,formula_Sm2MgAl3_relaxed.cif,-0.0004005134,-1.1249380319616044e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2MgAl3_relaxed.cif,-0.40108532,Sm2MgAl3,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_SiMo2O7_relaxed.cif,0.9991224,-0.9391503237185218,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiMo2O7_relaxed.cif,-2.328544,SiMo2O7,2.0,1.3416407864998738
DiffCSP-gen,formula_Sc2Mn11Nb_relaxed.cif,-0.0023280233,-0.0588219393120211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2Mn11Nb_relaxed.cif,-0.01712659,Sc2Mn11Nb,5.928571428571429,3.2615571590945356
DiffCSP-gen,formula_Sr2Pt_relaxed.cif,-0.0010289066,-8.44201358643092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Pt_relaxed.cif,-0.66700447,Sr2Pt,4.666666666666667,1.699673171197595
DiffCSP-gen,formula_SmFeCoNiO6_relaxed.cif,-0.0009900518,-0.2361050778479837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmFeCoNiO6_relaxed.cif,-1.8329695,SmFeCoNiO6,3.2,1.3266499161421599
DiffCSP-gen,formula_SmErAlCoAg2Ge_relaxed.cif,-0.00056593865,-0.0572634685536279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmErAlCoAg2Ge_relaxed.cif,-0.47095197,SmErAlCoAg2Ge,4.142857142857143,2.9485382057928993
DiffCSP-gen,formula_SiPH7O9_relaxed.cif,0.99895895,-1.6477009936275335,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiPH7O9_relaxed.cif,-1.6402243,SiPH7O9,1.5555555555555556,0.8314794192830981
DiffCSP-gen,formula_Sc2Ga_relaxed.cif,-0.0010673665,-1.3655335588144728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2Ga_relaxed.cif,-0.4628726,Sc2Ga,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_SrLa5HfPt2S11_relaxed.cif,0.009064946,-0.0458665684270255,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLa5HfPt2S11_relaxed.cif,-2.1519053,SrLa5HfPt2S11,3.4,2.3748684174075834
DiffCSP-gen,formula_ReTc2Mo_relaxed.cif,-0.00048685074,-3.021297438221336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReTc2Mo_relaxed.cif,-0.033971757,ReTc2Mo,8.0,0.0
DiffCSP-gen,formula_Sc2AlSi_relaxed.cif,0.00038618594,-0.1070429696520025,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2AlSi_relaxed.cif,-0.64217013,Sc2AlSi,4.5,2.5
DiffCSP-gen,formula_Sr_relaxed.cif,-0.0015667193,-0.0270071462861543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr_relaxed.cif,-0.02878508,Sr,12.0,0.0
DiffCSP-gen,formula_Se5O13F2_relaxed.cif,1.0000179,-1.311061241132189,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se5O13F2_relaxed.cif,-1.070676,Se5O13F2,1.6,0.8602325267042626
DiffCSP-gen,formula_Ta2B4Pd3_relaxed.cif,1.5340745e-05,-0.1113360499462125,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Ta2B4Pd3_relaxed.cif,-0.48923668,Ta2B4Pd3,4.333333333333333,2.260776661041756
DiffCSP-gen,formula_ReSnP3O11_relaxed.cif,1.0007198,-0.6108701357940031,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReSnP3O11_relaxed.cif,-2.3240216,ReSnP3O11,1.8125,0.9499177595981665
DiffCSP-gen,formula_RhF4_relaxed.cif,0.9934002,-2.6973734186964245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RhF4_relaxed.cif,-1.8435473,RhF4,2.4,1.8547236990991405
DiffCSP-gen,formula_SmGd2ErO6_relaxed.cif,0.99996185,-0.0629751918108399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmGd2ErO6_relaxed.cif,-3.9125073,SmGd2ErO6,4.65,1.152171862180291
DiffCSP-gen,formula_SmMn2PbIClO4_relaxed.cif,0.98705256,-1.3423177667342092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMn2PbIClO4_relaxed.cif,-2.0634599,SmMn2PbIClO4,2.9,1.3
DiffCSP-gen,formula_Sr3CaTa2(GaO6)2_relaxed.cif,1.0010335,-1.4401195331022183,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3CaTa2(GaO6)2_relaxed.cif,-3.1959522,Sr3CaTa2(GaO6)2,3.6,2.154065922853802
DiffCSP-gen,formula_SrCu2Bi3O10_relaxed.cif,0.0028084181,-7.143660571795861,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCu2Bi3O10_relaxed.cif,-1.4752988,SrCu2Bi3O10,2.875,1.7275343701356567
DiffCSP-gen,formula_SiP_relaxed.cif,0.99961114,-0.6261303187041294,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiP_relaxed.cif,0.17939684,SiP,3.5,0.5
DiffCSP-gen,formula_Sr2VWO6_relaxed.cif,0.93478405,-2.917529802513032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2VWO6_relaxed.cif,-2.846142,Sr2VWO6,4.0,2.5298221281347035
DiffCSP-gen,formula_SmErInAu_relaxed.cif,-0.00057058036,-0.5459397262188546,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmErInAu_relaxed.cif,-0.6164402,SmErInAu,8.0,0.0
DiffCSP-gen,formula_Sr4Cu3BiO10_relaxed.cif,0.7302234,-0.8281170381328058,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Cu3BiO10_relaxed.cif,-1.9998353,Sr4Cu3BiO10,2.7222222222222223,1.3252067157640626
DiffCSP-gen,formula_SrAl6_relaxed.cif,0.00014890358,-1.2220486527404355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrAl6_relaxed.cif,-0.2080905,SrAl6,6.0,1.7728105208558367
DiffCSP-gen,formula_Sm4Ni3Sn7_relaxed.cif,0.0005950853,-0.0618740776798787,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm4Ni3Sn7_relaxed.cif,-0.62684774,Sm4Ni3Sn7,4.714285714285714,3.633742097707687
DiffCSP-gen,formula_Sb_relaxed.cif,-0.00019907951,-0.9159294081888576,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb_relaxed.cif,0.25753027,Sb,12.0,0.0
DiffCSP-gen,formula_Sr2SnH4WO8_relaxed.cif,0.9993986,-1.613205262412072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2SnH4WO8_relaxed.cif,-2.137428,Sr2SnH4WO8,2.3125,1.8946882989030147
DiffCSP-gen,formula_SnSe2_relaxed.cif,1.0006508,-0.1366476210176138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnSe2_relaxed.cif,-0.56493735,SnSe2,2.5833333333333335,1.1149240133549712
DiffCSP-gen,formula_Sr4Ni3WO12_relaxed.cif,-0.0015252642,-2.974184042875735,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Ni3WO12_relaxed.cif,-2.1166337,Sr4Ni3WO12,4.0,2.5298221281347035
DiffCSP-gen,formula_SrCoSi_relaxed.cif,0.0008763559,-1.36372012389158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCoSi_relaxed.cif,-0.4576198,SrCoSi,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_Se5S_relaxed.cif,1.0007921,-0.2999385683698642,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se5S_relaxed.cif,-0.41475874,Se5S,2.0,0.0
DiffCSP-gen,formula_SrEuTiSnO6_relaxed.cif,0.005772013,-3.64246562459178,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuTiSnO6_relaxed.cif,-3.1260133,SrEuTiSnO6,3.6,2.2891046284519194
DiffCSP-gen,formula_SrCaAg2_relaxed.cif,-0.0015207157,-5.1475877892183854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaAg2_relaxed.cif,-0.3218791,SrCaAg2,8.0,0.0
DiffCSP-gen,formula_SrAlSi3O_relaxed.cif,0.9976764,-0.7997032017040007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrAlSi3O_relaxed.cif,-0.93046486,SrAlSi3O,2.3333333333333335,1.247219128924647
DiffCSP-gen,formula_SiH3Pb2OF7_relaxed.cif,1.0005919,-0.6087531606837796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiH3Pb2OF7_relaxed.cif,-2.4600341,SiH3Pb2OF7,1.4285714285714286,0.9035079029052514
DiffCSP-gen,formula_SeS4_relaxed.cif,1.0020282,-0.2081493632873842,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SeS4_relaxed.cif,-0.42886108,SeS4,1.5,0.5
DiffCSP-gen,formula_Ta(Al2Pd3)3_relaxed.cif,0.0009620823,-0.0344190069963332,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Ta(Al2Pd3)3_relaxed.cif,-0.7645657,Ta(Al2Pd3)3,9.25,2.3048861143232218
DiffCSP-gen,formula_Sr2Li5C3O10_relaxed.cif,0.99813724,-0.1313592139088743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Li5C3O10_relaxed.cif,-2.3985627,Sr2Li5C3O10,2.15,1.3143439428094914
DiffCSP-gen,formula_SmSn7_relaxed.cif,0.0009918287,2.8252005365624044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSn7_relaxed.cif,-0.21436405,SmSn7,10.0,1.4142135623730951
DiffCSP-gen,formula_SbAsPO6_relaxed.cif,1.0004926,-0.8986028864757242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbAsPO6_relaxed.cif,-2.0230222,SbAsPO6,1.6666666666666667,0.9428090415820634
DiffCSP-gen,formula_ScBeGaTc_relaxed.cif,-0.0008008033,-0.7731083967811425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScBeGaTc_relaxed.cif,-0.31182194,ScBeGaTc,8.0,2.449489742783178
DiffCSP-gen,formula_Sm4FeRu2Se9_relaxed.cif,0.0032556243,-0.0125874960792083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm4FeRu2Se9_relaxed.cif,-1.3105253,Sm4FeRu2Se9,3.75,2.462214450449026
DiffCSP-gen,formula_ReTc3_relaxed.cif,-0.0014434159,-7.859686617860689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReTc3_relaxed.cif,-0.051908657,ReTc3,12.0,0.0
DiffCSP-gen,formula_SrCaSmPb5_relaxed.cif,-0.0006284565,-0.2053371485413975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCaSmPb5_relaxed.cif,-0.4360975,SrCaSmPb5,10.5,0.5
DiffCSP-gen,formula_SiAs13_relaxed.cif,0.5891961,-0.276341248444271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiAs13_relaxed.cif,0.05432728,SiAs13,2.9285714285714284,0.45736601695948925
DiffCSP-gen,formula_Sr2Ca2NbZn(CoO6)2_relaxed.cif,0.99655545,-3.999908721305288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Ca2NbZn(CoO6)2_relaxed.cif,-2.3916075,Sr2Ca2NbZn(CoO6)2,3.25,2.2332711434127295
DiffCSP-gen,formula_SmErTmTh_relaxed.cif,-0.0005944222,-5.567156433398482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmErTmTh_relaxed.cif,0.015941128,SmErTmTh,12.0,0.0
DiffCSP-gen,formula_SnPt_relaxed.cif,0.0006278306,-9.777018852918636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnPt_relaxed.cif,-0.5624342,SnPt,7.0,1.0
DiffCSP-gen,formula_Sm(AlCo2)4_relaxed.cif,-0.00023722276,-0.0472918165539447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm(AlCo2)4_relaxed.cif,-0.36600304,Sm(AlCo2)4,8.461538461538462,2.0981817995362855
DiffCSP-gen,formula_Sr(SiNi)2_relaxed.cif,0.0005069226,-6.385144691527827e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(SiNi)2_relaxed.cif,-0.56817955,Sr(SiNi)2,6.8,4.621688003316537
DiffCSP-gen,formula_RbSi3B2O9_relaxed.cif,1.0007715,-0.4697602611998436,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbSi3B2O9_relaxed.cif,-3.0207427,RbSi3B2O9,2.1333333333333333,1.14697670227235
DiffCSP-gen,formula_SrLiTbPt_relaxed.cif,-0.0022274442,-6.837037011614239e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLiTbPt_relaxed.cif,-0.54383856,SrLiTbPt,8.0,0.0
DiffCSP-gen,formula_SrSi3Ir_relaxed.cif,2.8900802e-05,-0.1745837734195221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrSi3Ir_relaxed.cif,-0.6126739,SrSi3Ir,6.8,4.621688003316537
DiffCSP-gen,formula_Sc2O3_relaxed.cif,1.0010833,-2.4021941295587617,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2O3_relaxed.cif,-3.831508,Sc2O3,3.8,1.2489995996796797
DiffCSP-gen,formula_Sr3Zn2GaNiO9_relaxed.cif,-0.00040006638,-2.207623016036953,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Zn2GaNiO9_relaxed.cif,-2.1297529,Sr3Zn2GaNiO9,3.25,1.984313483298443
DiffCSP-gen,formula_SrGaAgAsPb_relaxed.cif,-0.0012492836,-0.7267985369763731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGaAgAsPb_relaxed.cif,-0.28255934,SrGaAgAsPb,5.8,2.1354156504062622
DiffCSP-gen,formula_ScCu2_relaxed.cif,-0.00017198175,-1.1418505788789794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScCu2_relaxed.cif,-0.27536437,ScCu2,8.0,2.943920288775949
DiffCSP-gen,formula_SbI4_relaxed.cif,1.0003477,-6.696252240076456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbI4_relaxed.cif,-0.38438493,SbI4,2.0,1.0954451150103321
DiffCSP-gen,formula_ScTi3Ge4_relaxed.cif,-0.00072276965,-3.349502161888952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScTi3Ge4_relaxed.cif,-0.62800413,ScTi3Ge4,12.0,0.0
DiffCSP-gen,formula_RbNa3VO3_relaxed.cif,0.9997449,-0.1238343447323247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbNa3VO3_relaxed.cif,-1.6340637,RbNa3VO3,2.0,0.8660254037844386
DiffCSP-gen,formula_SrEuBiSbO6_relaxed.cif,0.0005686544,-2.4549855305840884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuBiSbO6_relaxed.cif,-2.5162945,SrEuBiSbO6,2.8,2.227105745132009
DiffCSP-gen,formula_Sr4EuVO7_relaxed.cif,-0.0009326339,-0.3168178034108652,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4EuVO7_relaxed.cif,-3.038259,Sr4EuVO7,2.5384615384615383,1.3931361750980642
DiffCSP-gen,formula_SiHgBi3P2O13_relaxed.cif,1.0011628,-0.7981737301241073,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiHgBi3P2O13_relaxed.cif,-2.1585178,SiHgBi3P2O13,2.25,1.7853571071357126
DiffCSP-gen,formula_RbP4O11_relaxed.cif,1.0002136,-0.6808400070757511,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbP4O11_relaxed.cif,-2.364168,RbP4O11,1.9375,1.0879309490955758
DiffCSP-gen,formula_Sm(AlGe)2_relaxed.cif,-0.00030581653,-1.0624612915250545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm(AlGe)2_relaxed.cif,-0.4338283,Sm(AlGe)2,6.4,1.9595917942265424
DiffCSP-gen,formula_Sr2NbCrO6_relaxed.cif,0.99735844,-1.1018188884421033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2NbCrO6_relaxed.cif,-3.1253529,Sr2NbCrO6,4.0,2.5298221281347035
DiffCSP-gen,formula_Se4S3_relaxed.cif,1.0013511,-0.2495138229218865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se4S3_relaxed.cif,-0.42291132,Se4S3,1.5,0.5
DiffCSP-gen,formula_SrLiGe_relaxed.cif,6.360561e-05,-1.207837594142486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLiGe_relaxed.cif,-0.5199908,SrLiGe,6.0,2.8284271247461903
DiffCSP-gen,formula_SrHg2_relaxed.cif,-0.0009628311,-0.4277814714757227,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrHg2_relaxed.cif,-0.50535023,SrHg2,6.0,4.242640687119285
DiffCSP-gen,formula_SrCu3OF5_relaxed.cif,-2.041459e-06,-1.16858175250168,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCu3OF5_relaxed.cif,-2.2123249,SrCu3OF5,2.0,1.4142135623730951
DiffCSP-gen,formula_SmCdCu_relaxed.cif,-0.001395274,-1.1004958859559126,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCdCu_relaxed.cif,-0.24227199,SmCdCu,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_ReH3O5_relaxed.cif,0.9981637,-0.8439795069502962,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReH3O5_relaxed.cif,-1.882195,ReH3O5,1.5555555555555556,1.0657403385139377
DiffCSP-gen,formula_Sn3Pd5O12_relaxed.cif,0.7188692,-2.1150145099510778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn3Pd5O12_relaxed.cif,-1.3075764,Sn3Pd5O12,4.0,1.0954451150103321
DiffCSP-gen,formula_Si2HO6_relaxed.cif,0.9981736,-0.3577752262923797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si2HO6_relaxed.cif,-1.9776037,Si2HO6,2.0,1.1547005383792515
DiffCSP-gen,formula_RbNaTh(ClF2)3_relaxed.cif,1.001333,-0.2149555217168093,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbNaTh(ClF2)3_relaxed.cif,-2.8776088,RbNaTh(ClF2)3,2.5833333333333335,1.6562172428626492
DiffCSP-gen,formula_Si3Ni_relaxed.cif,0.00025006384,-0.1038518340259681,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si3Ni_relaxed.cif,-0.08543759,Si3Ni,4.5,0.8660254037844386
DiffCSP-gen,formula_Sm2Ga6Fe_relaxed.cif,-9.8377466e-05,-0.5741339490472117,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2Ga6Fe_relaxed.cif,-0.4888429,Sm2Ga6Fe,5.555555555555555,3.5624932315291993
DiffCSP-gen,formula_RbTlF3_relaxed.cif,0.00047468394,-12.72501603747655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTlF3_relaxed.cif,-2.4890978,RbTlF3,4.8,3.919183588453085
DiffCSP-gen,formula_SmMg2Al_relaxed.cif,-0.0006541088,-5.8732718406139053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMg2Al_relaxed.cif,-0.21393813,SmMg2Al,11.5,0.5
DiffCSP-gen,formula_Sr3SnC_relaxed.cif,1.0182712,-1.091941906724766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3SnC_relaxed.cif,0.30605614,Sr3SnC,4.8,3.919183588453085
DiffCSP-gen,formula_RbUO3_relaxed.cif,0.99939823,-1.662542102316517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbUO3_relaxed.cif,-3.2741966,RbUO3,4.8,3.919183588453085
DiffCSP-gen,formula_ScZnMo2_relaxed.cif,-0.00030285493,-0.636637456617274,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScZnMo2_relaxed.cif,-0.045003235,ScZnMo2,8.0,0.0
DiffCSP-gen,formula_Sc3Cl7_relaxed.cif,0.0009292625,-0.9284180795156198,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Cl7_relaxed.cif,-2.4431093,Sc3Cl7,2.65,1.458595214581482
DiffCSP-gen,formula_Si2Hg2SbS6O_relaxed.cif,0.997393,-0.1208341958750075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si2Hg2SbS6O_relaxed.cif,-0.9116981,Si2Hg2SbS6O,1.4166666666666667,0.6400954789890506
DiffCSP-gen,formula_Si3Pd7_relaxed.cif,0.00036726892,-0.2085153412774823,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si3Pd7_relaxed.cif,-0.6057209,Si3Pd7,4.2,1.9646882704388502
DiffCSP-gen,formula_SmCo2B2C_relaxed.cif,0.00015470013,-2.719240105273739e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCo2B2C_relaxed.cif,-0.44449663,SmCo2B2C,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_SmHg2Se3_relaxed.cif,0.99544907,-0.9128696597908698,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmHg2Se3_relaxed.cif,-0.8392168,SmHg2Se3,4.0,1.1547005383792515
DiffCSP-gen,formula_Sm2CdGe2_relaxed.cif,-4.48972e-05,-6.713609954917483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2CdGe2_relaxed.cif,-0.7073766,Sm2CdGe2,3.6,2.244994432064365
DiffCSP-gen,formula_SmGdCoSi6Ni_relaxed.cif,-3.5692006e-05,-0.0501896862495227,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmGdCoSi6Ni_relaxed.cif,-0.64301366,SmGdCoSi6Ni,6.3,3.2572994949804666
DiffCSP-gen,formula_SrInPt_relaxed.cif,-0.00097076595,-1.623437640682902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrInPt_relaxed.cif,-0.767534,SrInPt,6.0,4.242640687119285
DiffCSP-gen,formula_ReTc2Ge_relaxed.cif,-0.0005435422,-3.4066979467216103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReTc2Ge_relaxed.cif,-0.026823908,ReTc2Ge,8.0,0.0
DiffCSP-gen,formula_Sr4Fe3F11_relaxed.cif,1.001657,-0.3837887734959743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Fe3F11_relaxed.cif,-3.3706717,Sr4Fe3F11,2.7222222222222223,1.9092044752710648
DiffCSP-gen,formula_SrLiMnFeCuSeO4_relaxed.cif,-0.0001689978,-0.6405391626632856,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLiMnFeCuSeO4_relaxed.cif,-1.7806996,SrLiMnFeCuSeO4,3.4,0.8
DiffCSP-gen,formula_Sn9As11_relaxed.cif,0.00018972531,-0.4961296436963038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn9As11_relaxed.cif,0.006195992,Sn9As11,3.35,1.49248115565993
DiffCSP-gen,formula_SmY8Al3As8_relaxed.cif,-0.0015050583,-0.4733186507745697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmY8Al3As8_relaxed.cif,-1.2649357,SmY8Al3As8,3.85,1.8241436346954698
DiffCSP-gen,formula_Sr3SnO4_relaxed.cif,0.9980631,-0.0522928370348683,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3SnO4_relaxed.cif,-2.7525446,Sr3SnO4,3.75,2.331844763272204
DiffCSP-gen,formula_SrZrO3_relaxed.cif,1.0006824,-5.094971009317939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrZrO3_relaxed.cif,-3.632555,SrZrO3,4.8,3.919183588453085
DiffCSP-gen,formula_SrFeO3_relaxed.cif,-0.0008568466,-0.0367734557001333,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrFeO3_relaxed.cif,-2.265153,SrFeO3,4.8,3.919183588453085
DiffCSP-gen,formula_Sc2Ti2Al2Fe2Si7_relaxed.cif,6.991252e-05,-8.518527753868417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2Ti2Al2Fe2Si7_relaxed.cif,-0.61091554,Sc2Ti2Al2Fe2Si7,5.6,2.727636339397171
DiffCSP-gen,formula_Sm3DyAlCr2CuO12_relaxed.cif,0.0023298487,-2.435857266007207e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3DyAlCr2CuO12_relaxed.cif,-3.1151662,Sm3DyAlCr2CuO12,3.5,1.857417562100671
DiffCSP-gen,formula_Sm3Gd2Se5_relaxed.cif,1.0423362e-05,-4.744020320025005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Gd2Se5_relaxed.cif,-1.5515411,Sm3Gd2Se5,8.0,0.0
DiffCSP-gen,formula_Sr3PrCoCu2SeO7_relaxed.cif,-0.00064593554,-3.6467970107197454,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3PrCoCu2SeO7_relaxed.cif,-2.2878234,Sr3PrCoCu2SeO7,3.066666666666667,2.619584360585134
DiffCSP-gen,formula_SrCdSi_relaxed.cif,-0.0015587285,-0.6761699186421829,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCdSi_relaxed.cif,-0.35536766,SrCdSi,6.0,4.242640687119285
DiffCSP-gen,formula_RbSnH2C3N11O2_relaxed.cif,0.99997306,-0.85326520660403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbSnH2C3N11O2_relaxed.cif,-0.42239127,RbSnH2C3N11O2,1.35,0.7921489758877431
DiffCSP-gen,formula_Si(Ni2N)3_relaxed.cif,0.0004163459,-0.2845029593766434,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si(Ni2N)3_relaxed.cif,-0.18764943,Si(Ni2N)3,2.8,1.469693845669907
DiffCSP-gen,formula_ScPaRuRh_relaxed.cif,0.00036462024,-1.2599307928996275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScPaRuRh_relaxed.cif,-0.7155311,ScPaRuRh,5.5,1.6583123951777
DiffCSP-gen,formula_SnGeH2_relaxed.cif,-0.0050324947,-25.27519954625536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnGeH2_relaxed.cif,0.35044286,SnGeH2,2.0,0.0
DiffCSP-gen,formula_SrGaO3_relaxed.cif,0.99683833,-1.243843924492966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGaO3_relaxed.cif,-2.4404175,SrGaO3,2.8,1.9390719429665315
DiffCSP-gen,formula_RbZn2C2O7_relaxed.cif,1.0009326,-0.153010263346585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbZn2C2O7_relaxed.cif,-1.8483006,RbZn2C2O7,2.25,1.4215601757693317
DiffCSP-gen,formula_SnH4Cl2O3_relaxed.cif,0.9995713,-0.5433973680472054,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnH4Cl2O3_relaxed.cif,-1.4486078,SnH4Cl2O3,1.2,0.4
DiffCSP-gen,formula_Sr2CuO3_relaxed.cif,-0.002772823,-8.62974340425889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2CuO3_relaxed.cif,-2.4514875,Sr2CuO3,3.6666666666666665,2.560381915956203
DiffCSP-gen,formula_SmSn3_relaxed.cif,0.00016112998,-7.848760890037105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSn3_relaxed.cif,-0.45705977,SmSn3,12.0,0.0
DiffCSP-gen,formula_RbTlCl3_relaxed.cif,0.99934864,-0.1118612294715133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTlCl3_relaxed.cif,-1.6841588,RbTlCl3,3.0,2.449489742783178
DiffCSP-gen,formula_Sc2SiIr_relaxed.cif,0.0005020946,-2.7823415849767565,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2SiIr_relaxed.cif,-0.93573594,Sc2SiIr,10.0,0.0
DiffCSP-gen,formula_Sc5I13_relaxed.cif,0.9992571,-7.222791450512019e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc5I13_relaxed.cif,-1.3040196,Sc5I13,4.0,2.516611478423583
DiffCSP-gen,formula_SmLuPd2_relaxed.cif,-0.00029072165,-1.1421711085122344,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmLuPd2_relaxed.cif,-0.8724874,SmLuPd2,8.0,0.0
DiffCSP-gen,formula_Sr2In(Cu2Sn)3_relaxed.cif,0.00014273077,-0.0188897350109129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2In(Cu2Sn)3_relaxed.cif,-0.25024253,Sr2In(Cu2Sn)3,4.833333333333333,1.863389981249825
DiffCSP-gen,formula_Sm2RuRh_relaxed.cif,-0.0007039644,-7.6131446852169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2RuRh_relaxed.cif,-0.4863592,Sm2RuRh,8.0,0.0
DiffCSP-gen,formula_SrGa3Pt_relaxed.cif,-0.00028377026,-0.1012912849615686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGa3Pt_relaxed.cif,-0.69168735,SrGa3Pt,6.4,1.8547236990991407
DiffCSP-gen,formula_Sr3CaMg2_relaxed.cif,-0.0016654432,-7.66154029544637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3CaMg2_relaxed.cif,-0.03931302,Sr3CaMg2,6.0,2.0
DiffCSP-gen,formula_RbSrI3_relaxed.cif,1.0010935,-7.99556386939679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbSrI3_relaxed.cif,-1.7771779,RbSrI3,3.6,1.9595917942265426
DiffCSP-gen,formula_SrLi2MgSnO5_relaxed.cif,0.9979645,-0.6424733746029485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLi2MgSnO5_relaxed.cif,-2.4105196,SrLi2MgSnO5,3.0,1.3416407864998738
DiffCSP-gen,formula_Sm3GeRh3_relaxed.cif,-0.0006079152,-0.0652120385539463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3GeRh3_relaxed.cif,-0.8037783,Sm3GeRh3,4.857142857142857,2.5872528966106905
DiffCSP-gen,formula_SrCrN3_relaxed.cif,-0.00033256412,-0.3731052630403807,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCrN3_relaxed.cif,-0.5839549,SrCrN3,2.0,2.0
DiffCSP-gen,formula_RbVSbBr7O8_relaxed.cif,0.9983258,-0.4011507250073841,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbVSbBr7O8_relaxed.cif,-1.0312941,RbVSbBr7O8,1.4444444444444444,0.6849348892187752
DiffCSP-gen,formula_SrEuBi2_relaxed.cif,0.0007611923,-0.7645556085043851,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuBi2_relaxed.cif,-0.83283377,SrEuBi2,10.0,0.0
DiffCSP-gen,formula_ReNiRh2_relaxed.cif,-0.0018396042,-8.636368115884104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReNiRh2_relaxed.cif,-0.08438932,ReNiRh2,12.0,0.0
DiffCSP-gen,formula_Si2Ni7_relaxed.cif,-0.00012487173,-1.731694872689529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si2Ni7_relaxed.cif,-0.3786301,Si2Ni7,11.777777777777779,0.5328701692569688
DiffCSP-gen,formula_SmSb_relaxed.cif,-0.00040608644,-6.113657873853416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSb_relaxed.cif,-1.2215232,SmSb,6.0,0.0
DiffCSP-gen,formula_Sr(SiRu)2_relaxed.cif,-0.0017298497,4.318558069018596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(SiRu)2_relaxed.cif,-0.6660602,Sr(SiRu)2,6.8,5.6
DiffCSP-gen,formula_SiH10O9_relaxed.cif,0.9994379,-1.6050388657795442,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiH10O9_relaxed.cif,-1.52569,SiH10O9,1.3,0.714142842854285
DiffCSP-gen,formula_RbLuS2_relaxed.cif,0.99953747,1.3449693976123233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbLuS2_relaxed.cif,-2.1264782,RbLuS2,4.5,1.5
DiffCSP-gen,formula_Sr3H3IO_relaxed.cif,0.99831843,-0.1592574858210479,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3H3IO_relaxed.cif,-1.5246658,Sr3H3IO,4.5,2.958039891549808
DiffCSP-gen,formula_Sc3Tl(SiSe3)2_relaxed.cif,0.99955666,-0.0346506476620264,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Tl(SiSe3)2_relaxed.cif,-1.2610235,Sc3Tl(SiSe3)2,3.5,1.8929694486000912
DiffCSP-gen,formula_SrGaSi_relaxed.cif,0.00018200278,-0.8699970416432943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrGaSi_relaxed.cif,-0.47426304,SrGaSi,6.0,4.242640687119285
DiffCSP-gen,formula_Se19S_relaxed.cif,0.9997804,-0.0194000386341997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se19S_relaxed.cif,-0.4028107,Se19S,1.7,0.45825756949558394
DiffCSP-gen,formula_SbAu_relaxed.cif,-0.0003924705,-0.2402093953186285,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbAu_relaxed.cif,-0.1435624,SbAu,5.0,0.0
DiffCSP-gen,formula_SbI3_relaxed.cif,0.9994564,-1.5103266159282762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SbI3_relaxed.cif,-0.0642347,SbI3,3.5,1.5
DiffCSP-gen,formula_Sn3Au5_relaxed.cif,0.0019475594,-0.2637908015961757,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sn3Au5_relaxed.cif,-0.07337413,Sn3Au5,7.0625,1.6381678027601445
DiffCSP-gen,formula_SrCd2_relaxed.cif,-0.0012483895,-7.478808540144307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCd2_relaxed.cif,-0.34353495,SrCd2,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_Sr2Ca(Cu3O5)2_relaxed.cif,-0.0015273839,-2.913776628633519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Ca(Cu3O5)2_relaxed.cif,-1.6043311,Sr2Ca(Cu3O5)2,3.473684210526316,2.086760800168317
DiffCSP-gen,formula_Sc2AlV2Cu_relaxed.cif,5.953759e-05,-0.020799986253007,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2AlV2Cu_relaxed.cif,-0.2255452,Sc2AlV2Cu,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_SrLaN2_relaxed.cif,-5.1788986e-05,-4.837137304205582,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLaN2_relaxed.cif,-1.2053628,SrLaN2,6.0,0.0
DiffCSP-gen,formula_Sr2FeO4_relaxed.cif,-0.0018390715,-6.07937058636559e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2FeO4_relaxed.cif,-2.5534928,Sr2FeO4,3.142857142857143,1.9587584572574412
DiffCSP-gen,formula_Sr3Y4O9_relaxed.cif,1.0008789,-1.67478720344425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Y4O9_relaxed.cif,-3.5825672,Sr3Y4O9,3.5625,1.0588171466310885
DiffCSP-gen,formula_Si7Mo9_relaxed.cif,0.0010736771,-0.0485008555178567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si7Mo9_relaxed.cif,-0.38274235,Si7Mo9,7.5625,1.3213984069916234
DiffCSP-gen,formula_SrTl2Cu(SbO)2_relaxed.cif,-0.0016906112,-4.16696088092402,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrTl2Cu(SbO)2_relaxed.cif,-1.0269392,SrTl2Cu(SbO)2,3.5,1.3228756555322954
DiffCSP-gen,formula_SrCoO3_relaxed.cif,-0.0004534498,-2.1249893291221373,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCoO3_relaxed.cif,-1.9517287,SrCoO3,3.6,4.223742416388575
DiffCSP-gen,formula_SiPCl6_relaxed.cif,1.0014753,-0.6699307605993613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiPCl6_relaxed.cif,-1.4405513,SiPCl6,1.5,1.0
DiffCSP-gen,formula_Sr3LaO4_relaxed.cif,0.01908486,-7.102215696263821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3LaO4_relaxed.cif,-3.1430893,Sr3LaO4,6.0,0.0
DiffCSP-gen,formula_SmCuP_relaxed.cif,5.066395e-07,-1.700042528594378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCuP_relaxed.cif,-1.0080525,SmCuP,6.0,4.242640687119285
DiffCSP-gen,formula_Sr2Cu4BiO7_relaxed.cif,-0.0005133338,-1.5857741267628358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Cu4BiO7_relaxed.cif,-1.6953373,Sr2Cu4BiO7,3.2857142857142856,2.461955419944869
DiffCSP-gen,formula_Re_relaxed.cif,-0.0021647066,-6.900209198651599e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Re_relaxed.cif,-0.03070499,Re,12.0,0.0
DiffCSP-gen,formula_SrNiBi2Se2S_relaxed.cif,0.0008158535,-0.0769477830918402,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrNiBi2Se2S_relaxed.cif,-0.97470057,SrNiBi2Se2S,3.142857142857143,1.9587584572574412
DiffCSP-gen,formula_Sr2GdCu5S4_relaxed.cif,0.9989034,-5.0399540483370495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2GdCu5S4_relaxed.cif,-1.1404337,Sr2GdCu5S4,4.0,1.5811388300841898
DiffCSP-gen,formula_Sr3ZrSn4_relaxed.cif,0.0001366958,-0.0366049790461332,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3ZrSn4_relaxed.cif,-0.6193707,Sr3ZrSn4,5.0,1.6583123951777
DiffCSP-gen,formula_SmSb2_relaxed.cif,-0.000789538,-1.0380193700051209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmSb2_relaxed.cif,-0.72539103,SmSb2,6.666666666666667,2.357022603955158
DiffCSP-gen,formula_Si4Br13O_relaxed.cif,0.9995483,-0.4580732139461707,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si4Br13O_relaxed.cif,-1.0065334,Si4Br13O,1.5,1.0137937550497031
DiffCSP-gen,formula_SmScNi_relaxed.cif,-0.000780534,-0.0790725685155473,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmScNi_relaxed.cif,-0.31146413,SmScNi,3.6666666666666665,0.4714045207910317
DiffCSP-gen,formula_ScIN_relaxed.cif,0.99945414,-0.0733651570843705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScIN_relaxed.cif,-1.4823217,ScIN,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_Sm(CoGe)2_relaxed.cif,-0.00033665448,-1.2129101864198685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm(CoGe)2_relaxed.cif,-0.60668564,Sm(CoGe)2,6.4,4.800000000000001
DiffCSP-gen,formula_Sr(ZnAs)2_relaxed.cif,0.9982122,-1.0588977393427885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(ZnAs)2_relaxed.cif,-0.67375815,Sr(ZnAs)2,4.4,0.7999999999999999
DiffCSP-gen,formula_SmCoCu2BiO4_relaxed.cif,0.0028609522,-0.1497729517448146,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCoCu2BiO4_relaxed.cif,-1.6259863,SmCoCu2BiO4,2.6666666666666665,1.4142135623730951
DiffCSP-gen,formula_ScInHg2_relaxed.cif,-0.0011742972,-0.5252493588737266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScInHg2_relaxed.cif,-0.28855288,ScInHg2,8.0,0.0
DiffCSP-gen,formula_SmCoP_relaxed.cif,-0.0014373064,-0.3696235458791924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCoP_relaxed.cif,-0.95594597,SmCoP,6.0,2.160246899469287
DiffCSP-gen,formula_SmGe2_relaxed.cif,9.23723e-05,-1.330601759770935,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmGe2_relaxed.cif,-0.62357944,SmGe2,6.0,4.242640687119285
DiffCSP-gen,formula_SmCuSi_relaxed.cif,0.0006191693,-1.1758156486278122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCuSi_relaxed.cif,-0.60483485,SmCuSi,6.0,4.242640687119285
DiffCSP-gen,formula_Sm2Al2Si4Pd_relaxed.cif,0.0004798621,-9.798143193139409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2Al2Si4Pd_relaxed.cif,-0.6267885,Sm2Al2Si4Pd,5.666666666666667,3.366501646120693
DiffCSP-gen,formula_Sr5Ce2UO12_relaxed.cif,0.99844587,-0.739754414738673,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr5Ce2UO12_relaxed.cif,-3.5199187,Sr5Ce2UO12,2.8,2.0396078054371136
DiffCSP-gen,formula_RuO2_relaxed.cif,-0.0038303435,-0.2460817262595942,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RuO2_relaxed.cif,-1.2057595,RuO2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_Sm5Cu4O11_relaxed.cif,0.9998996,-0.0749693173676804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm5Cu4O11_relaxed.cif,-2.7054074,Sm5Cu4O11,2.9,1.6093476939431084
DiffCSP-gen,formula_ScTaGa6_relaxed.cif,-0.0005326383,-5.0226593374313934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScTaGa6_relaxed.cif,-0.36849478,ScTaGa6,12.0,0.0
DiffCSP-gen,formula_Sc7MnN11O_relaxed.cif,0.0055538267,-0.8353943633036492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc7MnN11O_relaxed.cif,-1.4178208,Sc7MnN11O,3.1,1.5459624833740306
DiffCSP-gen,formula_Sr2NbFeO6_relaxed.cif,1.0006708,-0.1263154103429764,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2NbFeO6_relaxed.cif,-2.982799,Sr2NbFeO6,3.6,1.9595917942265426
DiffCSP-gen,formula_Si2H3O7_relaxed.cif,0.9993068,-0.7281190565413508,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si2H3O7_relaxed.cif,-1.8456972,Si2H3O7,1.8333333333333333,1.0671873729054748
DiffCSP-gen,formula_Sm3Zn4Ge2B_relaxed.cif,-0.000676658,-8.299375080389745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Zn4Ge2B_relaxed.cif,-0.52461594,Sm3Zn4Ge2B,4.6,1.7435595774162693
DiffCSP-gen,formula_SmScGaNi_relaxed.cif,-0.0010414794,-1.8925715998600088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmScGaNi_relaxed.cif,-0.44186878,SmScGaNi,8.0,0.0
DiffCSP-gen,formula_RhF6_relaxed.cif,1.0011222,-0.6733071637373649,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RhF6_relaxed.cif,-1.642596,RhF6,1.7142857142857142,1.7496355305594131
DiffCSP-gen,formula_Sr2IrRhO6_relaxed.cif,-0.0026654005,-2.245598229861648,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2IrRhO6_relaxed.cif,-2.052166,Sr2IrRhO6,3.4,1.7435595774162693
DiffCSP-gen,formula_Sr4CrCuO6_relaxed.cif,-0.001737535,-1.5133808033069878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4CrCuO6_relaxed.cif,-2.516152,Sr4CrCuO6,3.0,1.5275252316519468
DiffCSP-gen,formula_Sm2BrClO2_relaxed.cif,1.0000691,-0.7108000298735225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2BrClO2_relaxed.cif,-3.3551414,Sm2BrClO2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_SrIn2Ni_relaxed.cif,3.4324825e-05,-5.798864614272545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrIn2Ni_relaxed.cif,-0.35425305,SrIn2Ni,3.75,1.299038105676658
DiffCSP-gen,formula_SmErS2_relaxed.cif,-0.0016373843,-6.10108393077659e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmErS2_relaxed.cif,-2.24042,SmErS2,6.0,0.0
DiffCSP-gen,formula_RbZn5S6_relaxed.cif,0.99971163,-0.049774318585024,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbZn5S6_relaxed.cif,-1.099313,RbZn5S6,4.0,1.2909944487358056
DiffCSP-gen,formula_SrMgMnInGe2_relaxed.cif,-0.00054131076,-2.0181980619142297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrMgMnInGe2_relaxed.cif,-0.21839981,SrMgMnInGe2,3.6666666666666665,3.39934634239519
DiffCSP-gen,formula_Sr4Ga4O11_relaxed.cif,0.99896777,-0.6081416401120661,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Ga4O11_relaxed.cif,-2.5684144,Sr4Ga4O11,2.789473684210526,1.672657745481127
DiffCSP-gen,formula_Sr3NbV2GeO13_relaxed.cif,0.99966,-1.228656669439529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3NbV2GeO13_relaxed.cif,-2.7815497,Sr3NbV2GeO13,2.35,1.9306734576307827
DiffCSP-gen,formula_Re3Cl8_relaxed.cif,1.0002997,-0.0626241402382613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Re3Cl8_relaxed.cif,-1.0362123,Re3Cl8,3.090909090909091,1.443137078762504
DiffCSP-gen,formula_Sr3Mg3Cu2OF11_relaxed.cif,0.0022130162,-1.4658475729153793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Mg3Cu2OF11_relaxed.cif,-3.4742992,Sr3Mg3Cu2OF11,3.0,2.1213203435596424
DiffCSP-gen,formula_SnGe2Rh5_relaxed.cif,-8.2377344e-05,-4.886923730897163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnGe2Rh5_relaxed.cif,-0.37215292,SnGe2Rh5,4.5,1.9039432764659772
DiffCSP-gen,formula_Sr2Cu3O5_relaxed.cif,-0.0020976588,-0.1744335205528003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Cu3O5_relaxed.cif,-1.7398517,Sr2Cu3O5,3.7,1.7349351572897473
DiffCSP-gen,formula_SiSnPd_relaxed.cif,0.0011335202,-1.830845770140312e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiSnPd_relaxed.cif,-0.33927006,SiSnPd,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Sc5(NiO4)3_relaxed.cif,0.008905247,-2.434304244562846,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc5(NiO4)3_relaxed.cif,-2.6306593,Sc5(NiO4)3,3.4,1.392838827718412
DiffCSP-gen,formula_SrZn_relaxed.cif,-0.0014328808,2.9066182232750243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrZn_relaxed.cif,-0.20595683,SrZn,4.0,2.70801280154532
DiffCSP-gen,formula_SmIrPb2_relaxed.cif,0.00043266267,-7.192129366824093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmIrPb2_relaxed.cif,-0.36433506,SmIrPb2,4.0,2.345207879911715
DiffCSP-gen,formula_Sr(CuO2)2_relaxed.cif,-0.0008926764,-0.1566373139152803,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr(CuO2)2_relaxed.cif,-1.5899478,Sr(CuO2)2,3.357142857142857,1.540275618060559
DiffCSP-gen,formula_Sm2Ga6NiGe4_relaxed.cif,-0.00043072551,-0.2770213666820905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2Ga6NiGe4_relaxed.cif,-0.42109174,Sm2Ga6NiGe4,5.461538461538462,2.9512809374232125
DiffCSP-gen,formula_Sb3(AsI2)2_relaxed.cif,0.9977641,-0.4625007944988013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb3(AsI2)2_relaxed.cif,-0.31191218,Sb3(AsI2)2,2.3333333333333335,1.1547005383792515
DiffCSP-gen,formula_SrFeCo3O7_relaxed.cif,1.0005981,-9.872716832338305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrFeCo3O7_relaxed.cif,-1.7054216,SrFeCo3O7,3.75,1.5343293866268306
DiffCSP-gen,formula_Sr4Mg4Ag3_relaxed.cif,-0.0016252622,-4.979731831511045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4Mg4Ag3_relaxed.cif,-0.21703519,Sr4Mg4Ag3,4.909090909090909,2.466301812045552
DiffCSP-gen,formula_SrEuAl2O6_relaxed.cif,0.00069529563,-2.033218528714112,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrEuAl2O6_relaxed.cif,-3.1654923,SrEuAl2O6,4.8,3.919183588453085
DiffCSP-gen,formula_SmInAu2_relaxed.cif,-4.942715e-05,-5.3409602657519766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmInAu2_relaxed.cif,-0.64400554,SmInAu2,8.0,0.0
DiffCSP-gen,formula_ScPd_relaxed.cif,-0.00026466325,-0.5064204878610961,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScPd_relaxed.cif,-0.8611345,ScPd,8.0,0.0
DiffCSP-gen,formula_Sc6Mn2Al3Co2Ge_relaxed.cif,-0.00072682276,-2.7814375921475976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc6Mn2Al3Co2Ge_relaxed.cif,-0.40600568,Sc6Mn2Al3Co2Ge,5.714285714285714,3.260774917289522
DiffCSP-gen,formula_Sb5As2O13_relaxed.cif,1.0004216,-4.213559093148346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb5As2O13_relaxed.cif,-1.650372,Sb5As2O13,2.1,1.0908712114635715
DiffCSP-gen,formula_Sr2YMn5O11_relaxed.cif,1.0009077,-0.1073423615207972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2YMn5O11_relaxed.cif,-2.450647,Sr2YMn5O11,3.0526315789473686,1.4317337377616257
DiffCSP-gen,formula_Sr2VCuO4_relaxed.cif,-0.00089942664,-2.376536663051954,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2VCuO4_relaxed.cif,-2.3690581,Sr2VCuO4,3.0,1.9364916731037085
DiffCSP-gen,formula_SrZrZn2Cd3FeO12_relaxed.cif,0.32249534,-2.8542458423060904,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrZrZn2Cd3FeO12_relaxed.cif,-1.8130097,SrZrZn2Cd3FeO12,3.7,1.846618531261939
DiffCSP-gen,formula_ScMnGe_relaxed.cif,-0.0018116385,-1.1222054088614401e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScMnGe_relaxed.cif,-0.53895086,ScMnGe,6.333333333333333,1.4907119849998598
DiffCSP-gen,formula_RbMn2AlSiO7_relaxed.cif,0.99987996,-0.3143088047896846,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbMn2AlSiO7_relaxed.cif,-2.526609,RbMn2AlSiO7,2.5833333333333335,1.3202482931462385
DiffCSP-gen,formula_ScIn3Pt8_relaxed.cif,-0.00016121566,-7.975145719533302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScIn3Pt8_relaxed.cif,-0.603494,ScIn3Pt8,12.0,0.0
DiffCSP-gen,formula_Sc9S11_relaxed.cif,0.033078454,-1.653599326696096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc9S11_relaxed.cif,-2.231645,Sc9S11,5.7,0.8426149773176358
DiffCSP-gen,formula_Sr2DyMoO6_relaxed.cif,1.0006198,-1.7994586769211496,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2DyMoO6_relaxed.cif,-3.118819,Sr2DyMoO6,3.0,2.0976176963403033
DiffCSP-gen,formula_SrCu2SnAs2OF_relaxed.cif,0.0008292869,-0.4208857384204221,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrCu2SnAs2OF_relaxed.cif,-1.3392256,SrCu2SnAs2OF,3.75,0.6614378277661477
DiffCSP-gen,formula_SmCdGe_relaxed.cif,-0.00020027906,-0.6082805322858524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCdGe_relaxed.cif,-0.54348046,SmCdGe,4.0,1.4142135623730951
DiffCSP-gen,formula_SrP3_relaxed.cif,1.0003133,-1.4534391912019804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrP3_relaxed.cif,-0.70994174,SrP3,3.0,1.7795130420052185
DiffCSP-gen,formula_SrLa2Cu3O7_relaxed.cif,-0.0017295331,-1.850006895958396,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLa2Cu3O7_relaxed.cif,-2.3581953,SrLa2Cu3O7,2.923076923076923,1.3846153846153846
DiffCSP-gen,formula_SmMn2Cu4PPt_relaxed.cif,-0.0014612675,-0.0200530846104368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmMn2Cu4PPt_relaxed.cif,-0.38351476,SmMn2Cu4PPt,6.0,3.858612300930075
DiffCSP-gen,formula_SrLi2Ca3(HN)4_relaxed.cif,0.99934936,-0.1215842682461592,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLi2Ca3(HN)4_relaxed.cif,-0.77853644,SrLi2Ca3(HN)4,2.0714285714285716,1.5336364681131351
DiffCSP-gen,formula_Sm3Cl5_relaxed.cif,-0.000613261,-5.7854271154599474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm3Cl5_relaxed.cif,-2.3023229,Sm3Cl5,4.5,1.5
DiffCSP-gen,formula_RbMnCl3_relaxed.cif,0.99667954,-1.2428716030740653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbMnCl3_relaxed.cif,-1.8684239,RbMnCl3,4.8,3.919183588453085
DiffCSP-gen,formula_ScGePt2_relaxed.cif,-0.00028456748,-1.0435611585903873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScGePt2_relaxed.cif,-0.9443116,ScGePt2,7.0,1.0
DiffCSP-gen,formula_Sr3As7_relaxed.cif,-0.0020634755,-0.0644227554474779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3As7_relaxed.cif,-0.7417902,Sr3As7,3.4,2.1999999999999997
DiffCSP-gen,formula_Se5O11_relaxed.cif,1.0007585,-1.089212716993804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se5O11_relaxed.cif,-1.0752115,Se5O11,1.375,0.7806247497997998
DiffCSP-gen,formula_SmDy2Zn6Ge7_relaxed.cif,-0.0007710755,-0.8549639628289082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmDy2Zn6Ge7_relaxed.cif,-0.3437035,SmDy2Zn6Ge7,5.5,2.3979157616563596
DiffCSP-gen,formula_RbTl2Pb_relaxed.cif,0.002265662,-7.138197551285506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbTl2Pb_relaxed.cif,-0.13612759,RbTl2Pb,6.5,0.8660254037844386
DiffCSP-gen,formula_Sm2Zr(GePt)4_relaxed.cif,0.00018125772,-0.0339906347570552,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2Zr(GePt)4_relaxed.cif,-0.9177624,Sm2Zr(GePt)4,6.2727272727272725,3.56984616655852
DiffCSP-gen,formula_Sc3Al4GaFe_relaxed.cif,-0.00046174973,-1.656018939636735e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc3Al4GaFe_relaxed.cif,-0.5310141,Sc3Al4GaFe,6.666666666666667,1.699673171197595
DiffCSP-gen,formula_Ru_relaxed.cif,-0.002079498,-5.28697614088154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Ru_relaxed.cif,0.0075686574,Ru,12.0,0.0
DiffCSP-gen,formula_Se13S_relaxed.cif,1.000649,-0.1518820974221569,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Se13S_relaxed.cif,-0.41944873,Se13S,1.7142857142857142,0.45175395145262565
DiffCSP-gen,formula_Sc2SiOs_relaxed.cif,0.0010376014,-1.346172564125291e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2SiOs_relaxed.cif,-0.69036067,Sc2SiOs,8.0,1.7320508075688772
DiffCSP-gen,formula_ScAg2Sb_relaxed.cif,-0.0009155348,-0.7015360176790363,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScAg2Sb_relaxed.cif,-0.39864993,ScAg2Sb,12.0,0.0
DiffCSP-gen,formula_SmAl2_relaxed.cif,0.00028270856,-0.020440855710465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmAl2_relaxed.cif,-0.49651754,SmAl2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_SmGdCu2(SbO)2_relaxed.cif,0.00069018453,-0.7382838061302087,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmGdCu2(SbO)2_relaxed.cif,-1.9007419,SmGdCu2(SbO)2,5.0,1.7320508075688772
DiffCSP-gen,formula_SiH4O5_relaxed.cif,0.9984276,-1.591702290726201,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiH4O5_relaxed.cif,-1.751701,SiH4O5,1.45,0.8046738469715541
DiffCSP-gen,formula_Sr2Zn2CuGeSb_relaxed.cif,-0.001336515,-0.6061606491480072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Zn2CuGeSb_relaxed.cif,-0.5933129,Sr2Zn2CuGeSb,5.428571428571429,4.403152859263554
DiffCSP-gen,formula_Sr4LiFe3O10_relaxed.cif,0.007794164,-0.3134384348438428,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr4LiFe3O10_relaxed.cif,-2.3988273,Sr4LiFe3O10,3.4444444444444446,2.2166597048066667
DiffCSP-gen,formula_Sr2Mn4O9_relaxed.cif,-0.0020992644,-0.0939333062737362,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2Mn4O9_relaxed.cif,-2.2364674,Sr2Mn4O9,3.6,1.6653327995729061
DiffCSP-gen,formula_Sc5Al9CuGe_relaxed.cif,0.00047333539,-1.0984007462729485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc5Al9CuGe_relaxed.cif,-0.50400174,Sc5Al9CuGe,8.375,1.7633419974582356
DiffCSP-gen,formula_Sc5O8_relaxed.cif,1.0020275,-3.0132069491658253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc5O8_relaxed.cif,-3.721299,Sc5O8,3.5384615384615383,1.0088366960464616
DiffCSP-gen,formula_ScInPt2_relaxed.cif,-0.00044665486,-0.7372679531101857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScInPt2_relaxed.cif,-0.87792146,ScInPt2,8.0,0.0
DiffCSP-gen,formula_RbScSO_relaxed.cif,1.0002627,-1.108591535720411,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_RbScSO_relaxed.cif,-2.6791792,RbScSO,3.375,1.1110243021644486
DiffCSP-gen,formula_Sr2MgWO6_relaxed.cif,1.0014677,-1.1926399940977432,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2MgWO6_relaxed.cif,-2.9823043,Sr2MgWO6,3.6,1.9595917942265426
DiffCSP-gen,formula_SrLi(ScSi)2_relaxed.cif,-0.00023679435,-0.0832974401984098,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLi(ScSi)2_relaxed.cif,-0.49795002,SrLi(ScSi)2,4.333333333333333,1.247219128924647
DiffCSP-gen,formula_Sr3Li3Co2O11_relaxed.cif,0.9996679,-0.0671637103773137,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3Li3Co2O11_relaxed.cif,-1.9353763,Sr3Li3Co2O11,2.8421052631578947,1.842856989474905
DiffCSP-gen,formula_SiAgSnS5_relaxed.cif,0.9999925,-0.6163501113137239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SiAgSnS5_relaxed.cif,-0.71207,SiAgSnS5,2.0,1.224744871391589
DiffCSP-gen,formula_SrLaHoCu3O7_relaxed.cif,-0.0020681843,-3.093307944819806,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SrLaHoCu3O7_relaxed.cif,-2.3873348,SrLaHoCu3O7,3.3846153846153846,1.7775723089678983
DiffCSP-gen,formula_Sc5Te7_relaxed.cif,-0.0022236407,-0.0455966787592373,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc5Te7_relaxed.cif,-1.3841348,Sc5Te7,4.5,0.8660254037844386
DiffCSP-gen,formula_Si3O7_relaxed.cif,1.0013635,-0.5204782485104251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Si3O7_relaxed.cif,-2.5721395,Si3O7,2.4,1.1135528725660044
DiffCSP-gen,formula_ReSiTc2_relaxed.cif,-0.00018898398,-0.0568117345019167,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ReSiTc2_relaxed.cif,-0.22539222,ReSiTc2,8.0,0.7071067811865476
DiffCSP-gen,formula_Sc2CuAs2_relaxed.cif,-0.0004538633,-0.7453077333239749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2CuAs2_relaxed.cif,-1.0746701,Sc2CuAs2,6.0,2.6832815729997477
DiffCSP-gen,formula_Sr3NbCdN5_relaxed.cif,0.9998994,-2.883825963785012,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr3NbCdN5_relaxed.cif,-0.8330059,Sr3NbCdN5,2.6,1.6248076809271923
DiffCSP-gen,formula_Sb5Br12_relaxed.cif,0.99872494,-0.2298335696436372,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sb5Br12_relaxed.cif,-0.66810954,Sb5Br12,1.4705882352941178,0.6960093862470137
DiffCSP-gen,formula_SnHgSe2_relaxed.cif,1.0025306,-0.468415124954924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SnHgSe2_relaxed.cif,-0.29260784,SnHgSe2,3.5,0.5
DiffCSP-gen,formula_Sc2Mn2NO3_relaxed.cif,0.008275989,-0.7239129642117782,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sc2Mn2NO3_relaxed.cif,-2.5132694,Sc2Mn2NO3,5.25,1.299038105676658
DiffCSP-gen,formula_ScTa2ZnO8_relaxed.cif,0.9984919,-0.0982536648033529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_ScTa2ZnO8_relaxed.cif,-3.1377916,ScTa2ZnO8,3.0,1.7320508075688772
DiffCSP-gen,formula_SmCdCu5O9_relaxed.cif,0.0033261664,-0.3327593390019748,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_SmCdCu5O9_relaxed.cif,-1.4288288,SmCdCu5O9,3.125,1.4523687548277813
DiffCSP-gen,formula_Sr2EuSbO6_relaxed.cif,-0.00014673546,-2.138422791610708,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2EuSbO6_relaxed.cif,-2.888192,Sr2EuSbO6,2.8,2.227105745132009
DiffCSP-gen,formula_Sm2Cu2SiAs_relaxed.cif,-0.00015994161,-0.0652451010314332,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2Cu2SiAs_relaxed.cif,-0.7962518,Sm2Cu2SiAs,6.0,4.242640687119285
DiffCSP-gen,formula_Sm2TiCuGe8_relaxed.cif,-0.00016573071,-0.9225462387403444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sm2TiCuGe8_relaxed.cif,-0.4189747,Sm2TiCuGe8,7.0,3.1622776601683795
DiffCSP-gen,formula_Sr2ScTaO6_relaxed.cif,1.0008498,-1.6419037172504634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part0/formula_Sr2ScTaO6_relaxed.cif,-3.6405718,Sr2ScTaO6,3.4,1.7435595774162693
DiffCSP-gen,formula_Y2Tl_relaxed.cif,0.0010201149,-5.9530823415609764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Tl_relaxed.cif,-0.3308407,Y2Tl,8.0,2.943920288775949
DiffCSP-gen,formula_YbHf4S7_relaxed.cif,0.0020221025,-0.0214233033086156,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbHf4S7_relaxed.cif,-2.0028083,YbHf4S7,5.0,0.9128709291752769
DiffCSP-gen,formula_YHo(CdGe)2_relaxed.cif,-0.0007817745,-0.043002020200286,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YHo(CdGe)2_relaxed.cif,-0.55621254,YHo(CdGe)2,5.0,2.8284271247461903
DiffCSP-gen,formula_ZnAg2Pb_relaxed.cif,-0.00078140944,-0.2835762386870607,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnAg2Pb_relaxed.cif,0.0039023906,ZnAg2Pb,6.5,2.0615528128088303
DiffCSP-gen,formula_Y3Te5I_relaxed.cif,1.0008067,-0.088856599827247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3Te5I_relaxed.cif,-1.52109,Y3Te5I,3.3333333333333335,1.49071198499986
DiffCSP-gen,formula_V3Co6SiN_relaxed.cif,-0.0004112199,-0.5992313822456897,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Co6SiN_relaxed.cif,-0.37192523,V3Co6SiN,6.7272727272727275,3.7438655058134547
DiffCSP-gen,formula_V6CrS9_relaxed.cif,-0.0014166795,-1.479997735579405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V6CrS9_relaxed.cif,-1.2359788,V6CrS9,4.875,1.1110243021644486
DiffCSP-gen,formula_YMgSi_relaxed.cif,-0.0016102567,-1.368299896785508e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMgSi_relaxed.cif,-0.5811139,YMgSi,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_UTl4SnHgSb_relaxed.cif,0.0001790002,-4.156094152978823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UTl4SnHgSb_relaxed.cif,0.028197244,UTl4SnHgSb,12.0,0.0
DiffCSP-gen,formula_W2OF7_relaxed.cif,1.0015513,-0.4000666814909149,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_W2OF7_relaxed.cif,-2.5548418,W2OF7,1.6,0.66332495807108
DiffCSP-gen,formula_Yb5Al(CuGe2)2_relaxed.cif,0.00036291033,-9.986320849469736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb5Al(CuGe2)2_relaxed.cif,-0.5949995,Yb5Al(CuGe2)2,4.25,1.5343293866268306
DiffCSP-gen,formula_YbFeO3_relaxed.cif,-0.0026112683,-2.060123357711801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbFeO3_relaxed.cif,-2.4456336,YbFeO3,3.6,1.9595917942265426
DiffCSP-gen,formula_Yb(SiPd)2_relaxed.cif,0.00079765916,-9.574465809334613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb(SiPd)2_relaxed.cif,-0.83826447,Yb(SiPd)2,6.8,4.621688003316537
DiffCSP-gen,formula_V4AgO9_relaxed.cif,0.9991461,-0.2526143149727055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4AgO9_relaxed.cif,-2.1551397,V4AgO9,2.142857142857143,0.9147320339189784
DiffCSP-gen,formula_ZnBi(SeS)2_relaxed.cif,0.99245584,-0.4319606276005053,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnBi(SeS)2_relaxed.cif,-0.7179245,ZnBi(SeS)2,3.0,1.2909944487358056
DiffCSP-gen,formula_Zr2Ta2Al4Ga2SiAu_relaxed.cif,0.00067351013,-3.0071687122098965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Ta2Al4Ga2SiAu_relaxed.cif,-0.44712254,Zr2Ta2Al4Ga2SiAu,11.833333333333334,0.5527707983925667
DiffCSP-gen,formula_V3Zn(PO5)2_relaxed.cif,0.99939144,-1.3832531827496093,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Zn(PO5)2_relaxed.cif,-2.5151198,V3Zn(PO5)2,2.5,1.6583123951777
DiffCSP-gen,formula_ZnRu_relaxed.cif,0.00031869486,-0.9137033991767256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnRu_relaxed.cif,-0.052315697,ZnRu,8.0,0.0
DiffCSP-gen,formula_Yb4Al9_relaxed.cif,-3.9495528e-05,-1.1752794833026436,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb4Al9_relaxed.cif,-0.29281583,Yb4Al9,6.230769230769231,3.214243448580951
DiffCSP-gen,formula_Zr2VPt13_relaxed.cif,-0.0010569952,-3.6697100916746644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2VPt13_relaxed.cif,-0.6026002,Zr2VPt13,11.4375,1.0588171466310885
DiffCSP-gen,formula_Zn2Co4Sn13Rh_relaxed.cif,-0.00021741167,-0.2619816698647792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2Co4Sn13Rh_relaxed.cif,-0.09981296,Zn2Co4Sn13Rh,4.3,2.238302928559939
DiffCSP-gen,formula_YMgTiFe3_relaxed.cif,-0.00025866553,-0.0100866477800104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMgTiFe3_relaxed.cif,-0.115963176,YMgTiFe3,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_ZrNi12Sn7_relaxed.cif,0.0005609244,-0.0080285875374617,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNi12Sn7_relaxed.cif,-0.18756935,ZrNi12Sn7,6.85,1.6515144564913744
DiffCSP-gen,formula_YHf4In3(BPd4)2_relaxed.cif,-0.0006865561,-0.0332038116498729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YHf4In3(BPd4)2_relaxed.cif,-0.7109002,YHf4In3(BPd4)2,3.3333333333333335,2.9059326290271157
DiffCSP-gen,formula_YZrAlVZnC3_relaxed.cif,0.00018674135,-0.9318906881473584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZrAlVZnC3_relaxed.cif,-0.4806681,YZrAlVZnC3,4.625,1.4086784586980805
DiffCSP-gen,formula_Y2Ga3Cu_relaxed.cif,-0.0011111274,-0.0533841326469805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Ga3Cu_relaxed.cif,-0.63312095,Y2Ga3Cu,6.0,4.242640687119285
DiffCSP-gen,formula_VRh3_relaxed.cif,-0.0018955395,-6.988357354122072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VRh3_relaxed.cif,-0.33508164,VRh3,12.0,0.0
DiffCSP-gen,formula_Y3Cu2Ag3Pd_relaxed.cif,0.00028624386,-7.215668158846814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3Cu2Ag3Pd_relaxed.cif,-0.38678575,Y3Cu2Ag3Pd,8.222222222222221,1.7497795275581804
DiffCSP-gen,formula_YbTlF3_relaxed.cif,0.98808515,-1.4227974935919203,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbTlF3_relaxed.cif,-3.543274,YbTlF3,4.8,3.919183588453085
DiffCSP-gen,formula_Zr4Cu5NiSn_relaxed.cif,-0.00033774972,-1.168076632523835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr4Cu5NiSn_relaxed.cif,-0.326947,Zr4Cu5NiSn,4.545454545454546,2.425757102568424
DiffCSP-gen,formula_WO4_relaxed.cif,-0.0008199252,-1.4734311799546895,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_WO4_relaxed.cif,-1.4036882,WO4,1.4,0.48989794855663565
DiffCSP-gen,formula_YVO3_relaxed.cif,1.0003595,-1.8951395593681853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YVO3_relaxed.cif,-3.2834797,YVO3,3.2,1.5999999999999999
DiffCSP-gen,formula_ZrInAs3SeS6_relaxed.cif,0.6383203,-3.733146891477075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrInAs3SeS6_relaxed.cif,-0.82638216,ZrInAs3SeS6,3.4166666666666665,1.6562172428626496
DiffCSP-gen,formula_V2Fe2CoAs2O13_relaxed.cif,0.99834716,-0.4308210224732851,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2Fe2CoAs2O13_relaxed.cif,-1.8679653,V2Fe2CoAs2O13,2.1,1.260952021291849
DiffCSP-gen,formula_YNi_relaxed.cif,-0.00036157668,-1.3151639385094684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YNi_relaxed.cif,-0.43527642,YNi,4.5,2.5
DiffCSP-gen,formula_ZrNbVTc_relaxed.cif,0.00075928494,-9.760566935909673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNbVTc_relaxed.cif,-0.029021502,ZrNbVTc,8.0,0.0
DiffCSP-gen,formula_YMgCdSn_relaxed.cif,-0.0013956279,-7.649904022304327e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMgCdSn_relaxed.cif,-0.4417674,YMgCdSn,12.0,0.0
DiffCSP-gen,formula_Zn5(NiO4)3_relaxed.cif,0.0132602975,-1.043264409635137,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn5(NiO4)3_relaxed.cif,-1.0950634,Zn5(NiO4)3,3.65,1.061838029079765
DiffCSP-gen,formula_YGa3Pd2_relaxed.cif,-0.0005977005,-0.8339308358645169,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YGa3Pd2_relaxed.cif,-0.7435051,YGa3Pd2,6.0,1.5275252316519468
DiffCSP-gen,formula_Yb2CrCo5(NiB)2_relaxed.cif,-0.0013046041,-1.2101054007932418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2CrCo5(NiB)2_relaxed.cif,-0.31251937,Yb2CrCo5(NiB)2,5.0,4.358898943540674
DiffCSP-gen,formula_V3OF12_relaxed.cif,1.0023845,-0.7537593591700471,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3OF12_relaxed.cif,-2.8194556,V3OF12,1.4375,0.7043392293490403
DiffCSP-gen,formula_YMgGa14_relaxed.cif,-0.0005127229,-0.0177537067106903,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMgGa14_relaxed.cif,-0.14357567,YMgGa14,11.75,0.6614378277661477
DiffCSP-gen,formula_ZnSe2_relaxed.cif,0.0021842346,-2.771946098797996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnSe2_relaxed.cif,-0.33958888,ZnSe2,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_Yb8Si2Au5_relaxed.cif,0.0012421161,3.9656941724949314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb8Si2Au5_relaxed.cif,-0.8451712,Yb8Si2Au5,7.466666666666667,0.4988876515698589
DiffCSP-gen,formula_YbSnAu_relaxed.cif,0.00065790117,-2.4111352084109657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbSnAu_relaxed.cif,-0.8280448,YbSnAu,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_ZrTl2Sn3Se10_relaxed.cif,0.99990726,-0.3703168332930964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTl2Sn3Se10_relaxed.cif,-0.7845887,ZrTl2Sn3Se10,2.9375,1.6381678027601445
DiffCSP-gen,formula_Yb7Ga8Co3_relaxed.cif,-0.0018740818,-0.0068878843142252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb7Ga8Co3_relaxed.cif,-0.44759497,Yb7Ga8Co3,3.7222222222222223,1.789026909789402
DiffCSP-gen,formula_Xe3Kr_relaxed.cif,0.99802816,-0.0457417354803682,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Xe3Kr_relaxed.cif,0.31852585,Xe3Kr,6.5,5.5
DiffCSP-gen,formula_UTiVCu2Se7_relaxed.cif,-6.726384e-05,-0.2414201813590431,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UTiVCu2Se7_relaxed.cif,-1.0476191,UTiVCu2Se7,3.75,1.6393596310755
DiffCSP-gen,formula_YbS_relaxed.cif,-0.0014553741,-6.48562016364641e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbS_relaxed.cif,-2.3927348,YbS,6.0,0.0
DiffCSP-gen,formula_Zr2Cd_relaxed.cif,0.00045525655,-7.691489217375912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Cd_relaxed.cif,-0.058694884,Zr2Cd,12.0,0.0
DiffCSP-gen,formula_YNiPtAu_relaxed.cif,-0.00044737384,-5.529434201812411e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YNiPtAu_relaxed.cif,-0.7503861,YNiPtAu,12.0,0.0
DiffCSP-gen,formula_ZrMn2Al3_relaxed.cif,0.00042358786,-2.334003732107881,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrMn2Al3_relaxed.cif,-0.38112503,ZrMn2Al3,7.0,1.0
DiffCSP-gen,formula_YbCd2_relaxed.cif,-0.0023905039,-8.619531062288554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCd2_relaxed.cif,-0.38525409,YbCd2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_VZn(MoO4)2_relaxed.cif,0.99728274,-0.1962439286373236,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VZn(MoO4)2_relaxed.cif,-2.1095924,VZn(MoO4)2,2.8333333333333335,1.674979270186815
DiffCSP-gen,formula_YbMn4(CuO4)3_relaxed.cif,-0.00056153163,-2.617622420277306e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMn4(CuO4)3_relaxed.cif,-1.7775726,YbMn4(CuO4)3,4.2,2.1354156504062622
DiffCSP-gen,formula_VGa3Cu2(SiO6)2_relaxed.cif,0.0045197792,-0.1684664061443162,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VGa3Cu2(SiO6)2_relaxed.cif,-2.2323692,VGa3Cu2(SiO6)2,2.6,1.2
DiffCSP-gen,formula_Yb4Cu3SnS10_relaxed.cif,0.009395443,-0.0610703741446994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb4Cu3SnS10_relaxed.cif,-1.3348569,Yb4Cu3SnS10,3.388888888888889,2.0038543107634927
DiffCSP-gen,formula_ZrBe2_relaxed.cif,-0.0009090118,-2.302806037027416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrBe2_relaxed.cif,-0.16434824,ZrBe2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_V2OF6_relaxed.cif,1.0016402,-0.4790378297613523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2OF6_relaxed.cif,-2.8684382,V2OF6,1.7777777777777777,0.41573970964154905
DiffCSP-gen,formula_ZrGePd_relaxed.cif,0.00011909753,-8.13355815233663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGePd_relaxed.cif,-0.83409965,ZrGePd,6.0,1.632993161855452
DiffCSP-gen,formula_UI12_relaxed.cif,0.99853325,-0.0458888285032504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UI12_relaxed.cif,-0.70278573,UI12,1.5384615384615385,1.3367805536140591
DiffCSP-gen,formula_YAlRh_relaxed.cif,-0.00096848607,-1.2597252447986762e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAlRh_relaxed.cif,-0.9293257,YAlRh,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_Zr5Si4Ir3_relaxed.cif,0.0008366853,-0.0391061765329031,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr5Si4Ir3_relaxed.cif,-1.0481831,Zr5Si4Ir3,5.0,1.7320508075688772
DiffCSP-gen,formula_ZnP6O13_relaxed.cif,0.9987657,-1.3077476394465957,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnP6O13_relaxed.cif,-2.3169632,ZnP6O13,2.0,1.0488088481701516
DiffCSP-gen,formula_UNbC2_relaxed.cif,0.0009009242,-3.059686592196533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UNbC2_relaxed.cif,-0.3524878,UNbC2,6.0,0.0
DiffCSP-gen,formula_V3S7_relaxed.cif,0.0018345043,-0.1871808307127218,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3S7_relaxed.cif,-1.1704435,V3S7,3.3,1.7349351572897473
DiffCSP-gen,formula_YMg3Sn2_relaxed.cif,-0.0006105751,-0.072636540262277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMg3Sn2_relaxed.cif,-0.30497283,YMg3Sn2,10.0,0.0
DiffCSP-gen,formula_USiOs_relaxed.cif,0.00029613078,-2.455161548967534,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_USiOs_relaxed.cif,-0.503687,USiOs,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_Y2Ta2NO8_relaxed.cif,1.0002819,-0.5063975141296143,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Ta2NO8_relaxed.cif,-3.1170948,Y2Ta2NO8,2.076923076923077,1.7303418275695372
DiffCSP-gen,formula_V(MoO3)3_relaxed.cif,-0.0013089962,-0.3145002856061529,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V(MoO3)3_relaxed.cif,-1.9841316,V(MoO3)3,2.5384615384615383,1.2779421327566267
DiffCSP-gen,formula_Yb2ZnIr_relaxed.cif,-2.6922673e-05,-0.793650493894856,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2ZnIr_relaxed.cif,-0.45912543,Yb2ZnIr,8.0,0.0
DiffCSP-gen,formula_Zr2Al7Ag2Pd_relaxed.cif,0.0010629073,-0.0539485865015585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Al7Ag2Pd_relaxed.cif,-0.4291957,Zr2Al7Ag2Pd,7.916666666666667,3.0675270532176606
DiffCSP-gen,formula_VFeCoNi5_relaxed.cif,-0.0004707724,-1.3454773791737649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VFeCoNi5_relaxed.cif,-0.14939755,VFeCoNi5,12.0,0.0
DiffCSP-gen,formula_YCo3Se4_relaxed.cif,-0.0008426644,-0.0394019202130891,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCo3Se4_relaxed.cif,-0.918671,YCo3Se4,3.75,0.9682458365518543
DiffCSP-gen,formula_Y2Er5CoI10_relaxed.cif,1.0008432,-0.0078766092811991,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Er5CoI10_relaxed.cif,-1.3332857,Y2Er5CoI10,2.7222222222222223,1.6263645742560495
DiffCSP-gen,formula_ZrNbO4_relaxed.cif,1.0008587,-0.3194996850133735,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNbO4_relaxed.cif,-3.2911663,ZrNbO4,2.3333333333333335,1.9720265943665387
DiffCSP-gen,formula_Y2O3_relaxed.cif,1.002036,-1.1144728606503429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2O3_relaxed.cif,-3.939989,Y2O3,4.0,1.0954451150103321
DiffCSP-gen,formula_V3Cl13_relaxed.cif,1.0014555,-0.4517504555338745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Cl13_relaxed.cif,-1.5591086,V3Cl13,1.625,1.165922381636102
DiffCSP-gen,formula_YTmNpGe(As2I)2_relaxed.cif,0.997934,-0.2253640374701017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTmNpGe(As2I)2_relaxed.cif,-1.0390756,YTmNpGe(As2I)2,3.2,1.7204650534085253
DiffCSP-gen,formula_ZnAgBiB3HO11_relaxed.cif,0.9984535,-0.0491513674921888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnAgBiB3HO11_relaxed.cif,-1.6723245,ZnAgBiB3HO11,2.0,1.3743685418725535
DiffCSP-gen,formula_VGaRu2_relaxed.cif,-0.001336284,-7.962904760358103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VGaRu2_relaxed.cif,-0.38756883,VGaRu2,8.0,0.0
DiffCSP-gen,formula_YbSeI4_relaxed.cif,0.9974326,-0.4995258004348609,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbSeI4_relaxed.cif,-0.9870758,YbSeI4,2.5,1.707825127659933
DiffCSP-gen,formula_USn3_relaxed.cif,-8.7589025e-05,-4.609383415180927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_USn3_relaxed.cif,-0.15033108,USn3,12.0,0.0
DiffCSP-gen,formula_ZrNiO2_relaxed.cif,0.00018996373,-8.879014501026596,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNiO2_relaxed.cif,-2.1193128,ZrNiO2,6.0,0.0
DiffCSP-gen,formula_ZrInFeH8_relaxed.cif,0.9965546,-0.1303782933273306,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrInFeH8_relaxed.cif,-0.20949593,ZrInFeH8,2.3636363636363638,1.9198829165402616
DiffCSP-gen,formula_ZnSbP2H2ClO11_relaxed.cif,0.9991796,-1.2317906338754538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnSbP2H2ClO11_relaxed.cif,-1.8305769,ZnSbP2H2ClO11,1.8888888888888888,1.1967032904743342
DiffCSP-gen,formula_VRh2_relaxed.cif,-0.0030759685,-2.917944412313273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VRh2_relaxed.cif,-0.42974523,VRh2,12.0,0.0
DiffCSP-gen,formula_ZrRh_relaxed.cif,-0.0007135123,-0.5158550949938723,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrRh_relaxed.cif,-0.7976532,ZrRh,8.0,0.0
DiffCSP-gen,formula_Yb2V7AgSnBi4_relaxed.cif,-0.0012778193,-0.0225374148083493,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2V7AgSnBi4_relaxed.cif,-0.16587277,Yb2V7AgSnBi4,3.3333333333333335,2.2110831935702664
DiffCSP-gen,formula_YFe2H8O7_relaxed.cif,0.99934614,-1.0675684598917272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YFe2H8O7_relaxed.cif,-1.6975296,YFe2H8O7,1.6111111111111112,1.2533904636309419
DiffCSP-gen,formula_YNiP_relaxed.cif,-0.0011620373,-1.0904923761783777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YNiP_relaxed.cif,-1.1252438,YNiP,5.0,2.8284271247461903
DiffCSP-gen,formula_ZnCuMo2F8_relaxed.cif,1.0002722,-1.0273838253633458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCuMo2F8_relaxed.cif,-2.403625,ZnCuMo2F8,2.5,1.6072751268321592
DiffCSP-gen,formula_YAl2_relaxed.cif,0.00014953315,-5.818339804167941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAl2_relaxed.cif,-0.53042907,YAl2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_ZnNi2Sn_relaxed.cif,0.00041541457,-0.3357079264736565,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnNi2Sn_relaxed.cif,-0.14878355,ZnNi2Sn,8.0,0.0
DiffCSP-gen,formula_Zr3Nb2ZnGe2_relaxed.cif,0.00023433566,-8.844443250927358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr3Nb2ZnGe2_relaxed.cif,-0.36747724,Zr3Nb2ZnGe2,11.0,1.0
DiffCSP-gen,formula_YbZnSi_relaxed.cif,0.0006480701,-1.1616503982878492e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbZnSi_relaxed.cif,-0.4869519,YbZnSi,6.0,4.242640687119285
DiffCSP-gen,formula_VAgO2_relaxed.cif,0.9985049,-3.362055272607721,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VAgO2_relaxed.cif,-1.772592,VAgO2,4.0,1.4142135623730951
DiffCSP-gen,formula_UN_relaxed.cif,-0.0008809306,-1.870619619326645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UN_relaxed.cif,-1.4563249,UN,6.0,0.0
DiffCSP-gen,formula_ZrP2O7_relaxed.cif,1.0010536,-1.5739752633030566,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrP2O7_relaxed.cif,-3.0980895,ZrP2O7,2.2,1.7204650534085253
DiffCSP-gen,formula_ZnFeS4_relaxed.cif,0.90269315,-2.6367446588305185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnFeS4_relaxed.cif,-0.75050044,ZnFeS4,3.6666666666666665,1.699673171197595
DiffCSP-gen,formula_ZrAl3Si2Ir_relaxed.cif,0.00047913566,-0.1455528741099569,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAl3Si2Ir_relaxed.cif,-0.61923635,ZrAl3Si2Ir,5.428571428571429,4.100771455544949
DiffCSP-gen,formula_ZrH_relaxed.cif,-0.0013555512,-5.3016360219370064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrH_relaxed.cif,-0.46707264,ZrH,6.0,0.0
DiffCSP-gen,formula_YH5O4_relaxed.cif,0.99915767,-1.9354057902070505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YH5O4_relaxed.cif,-2.0044138,YH5O4,1.5,1.2449899597988732
DiffCSP-gen,formula_ZrNpFe4_relaxed.cif,0.00078126043,-9.56441587500927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNpFe4_relaxed.cif,-0.06482137,ZrNpFe4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_ZrFeRuW_relaxed.cif,-0.0003249757,-7.050076096701063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrFeRuW_relaxed.cif,-0.2068752,ZrFeRuW,8.0,0.0
DiffCSP-gen,formula_YZnPb_relaxed.cif,-0.0018373318,-7.11926518777567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZnPb_relaxed.cif,-0.4266858,YZnPb,5.0,1.4142135623730951
DiffCSP-gen,formula_Y3SiAg3Au2_relaxed.cif,6.8519264e-05,-8.68603111730836e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3SiAg3Au2_relaxed.cif,-0.6114515,Y3SiAg3Au2,7.666666666666667,2.9814239699997196
DiffCSP-gen,formula_YHo_relaxed.cif,-0.0010431111,-0.4067427440326716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YHo_relaxed.cif,0.019851282,YHo,12.0,0.0
DiffCSP-gen,formula_Yb2AlHg_relaxed.cif,-0.000674434,-5.95402431430136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2AlHg_relaxed.cif,-0.4371941,Yb2AlHg,8.5,0.8660254037844386
DiffCSP-gen,formula_Y(AlSi)2_relaxed.cif,-4.0326267e-05,-1.7488045322782297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y(AlSi)2_relaxed.cif,-0.4146096,Y(AlSi)2,4.4,0.7999999999999999
DiffCSP-gen,formula_Yb2MgCd_relaxed.cif,-0.00042053312,-7.018780532072488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2MgCd_relaxed.cif,-0.19123986,Yb2MgCd,8.0,0.0
DiffCSP-gen,formula_V3CuF14_relaxed.cif,1.0012064,-0.531828971429626,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3CuF14_relaxed.cif,-2.7783287,V3CuF14,2.0,1.1547005383792515
DiffCSP-gen,formula_YGePd_relaxed.cif,6.535649e-05,4.303792077481911e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YGePd_relaxed.cif,-0.9772519,YGePd,6.0,4.242640687119285
DiffCSP-gen,formula_UPdAu_relaxed.cif,0.00057709217,-4.8892261839573604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UPdAu_relaxed.cif,-0.4544581,UPdAu,8.0,4.242640687119285
DiffCSP-gen,formula_YMn2Pd2S5_relaxed.cif,-0.00045985729,-0.6937485225510838,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMn2Pd2S5_relaxed.cif,-1.1067659,YMn2Pd2S5,6.0,0.0
DiffCSP-gen,formula_V3H3(ClO5)2_relaxed.cif,0.99843025,-0.4819145652581474,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3H3(ClO5)2_relaxed.cif,-1.6110126,V3H3(ClO5)2,1.4444444444444444,0.8958064164776166
DiffCSP-gen,formula_V3O8_relaxed.cif,1.0001472,-2.7605501985699825,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3O8_relaxed.cif,-2.1717,V3O8,1.6363636363636365,0.6428243465332251
DiffCSP-gen,formula_VCrS6_relaxed.cif,0.0032957047,-0.5120383394509966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCrS6_relaxed.cif,-0.9091979,VCrS6,2.125,1.165922381636102
DiffCSP-gen,formula_Zr2TiAl15_relaxed.cif,0.0015969947,-1.3733662536073044e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2TiAl15_relaxed.cif,-0.32363278,Zr2TiAl15,11.555555555555555,0.8314794192830981
DiffCSP-gen,formula_YMg3_relaxed.cif,-0.0013132989,-1.5433916104946846e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMg3_relaxed.cif,-0.0689612,YMg3,12.0,0.0
DiffCSP-gen,formula_YbInCoPd4_relaxed.cif,-0.0004714392,-0.4476379817583188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbInCoPd4_relaxed.cif,-0.5669168,YbInCoPd4,6.285714285714286,3.9897828696482693
DiffCSP-gen,formula_V4O7F5_relaxed.cif,1.002416,-1.268076258217494,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4O7F5_relaxed.cif,-2.4702868,V4O7F5,1.6875,0.982264602843857
DiffCSP-gen,formula_Y14(NiI)3_relaxed.cif,0.0006160103,-0.4388555570219009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y14(NiI)3_relaxed.cif,-0.5207103,Y14(NiI)3,2.9,2.071231517720798
DiffCSP-gen,formula_Zr4O9F_relaxed.cif,1.0009285,-0.0671416955612295,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr4O9F_relaxed.cif,-3.1939554,Zr4O9F,3.5714285714285716,1.3997084244475304
DiffCSP-gen,formula_Zr2Zn_relaxed.cif,-0.0008467436,-0.134500685701314,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Zn_relaxed.cif,-0.09503078,Zr2Zn,12.0,0.0
DiffCSP-gen,formula_UIn2CuF6_relaxed.cif,0.00037552416,-0.727063805842275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UIn2CuF6_relaxed.cif,-2.6084778,UIn2CuF6,2.9,1.0440306508910548
DiffCSP-gen,formula_YHf(FeS4)2_relaxed.cif,0.00067009777,-0.0887252638256472,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YHf(FeS4)2_relaxed.cif,-1.2671256,YHf(FeS4)2,3.0833333333333335,1.6051133570215186
DiffCSP-gen,formula_Zn3Sn_relaxed.cif,-0.0011820979,-0.4838671487258628,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3Sn_relaxed.cif,-0.0120575875,Zn3Sn,7.0,1.3228756555322954
DiffCSP-gen,formula_Zn3Cd(GeO3)4_relaxed.cif,0.998785,-0.5049021374935925,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3Cd(GeO3)4_relaxed.cif,-1.9481523,Zn3Cd(GeO3)4,2.6,1.4628738838327795
DiffCSP-gen,formula_Y3Si2O7_relaxed.cif,1.0007603,-0.2344422499520297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3Si2O7_relaxed.cif,-3.4164214,Y3Si2O7,2.1666666666666665,1.5723301886761005
DiffCSP-gen,formula_YbGe2As_relaxed.cif,0.00048218668,-1.9595224331472367,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGe2As_relaxed.cif,-0.3297295,YbGe2As,12.0,0.0
DiffCSP-gen,formula_Zn2AgRh_relaxed.cif,-0.0010595508,-6.677032279008479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2AgRh_relaxed.cif,-0.21967909,Zn2AgRh,8.0,0.0
DiffCSP-gen,formula_Xe_relaxed.cif,0.997396,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Xe_relaxed.cif,,Xe,4.0,0.0
DiffCSP-gen,formula_Zr3CdF14_relaxed.cif,1.0010765,-0.416383484008432,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr3CdF14_relaxed.cif,-3.7664533,Zr3CdF14,2.6666666666666665,1.9436506316151
DiffCSP-gen,formula_ZnP4O9_relaxed.cif,0.9968786,-1.6672390093921818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnP4O9_relaxed.cif,-2.3764946,ZnP4O9,1.7142857142857142,1.2205719636167902
DiffCSP-gen,formula_Zr2Co6Ge3B_relaxed.cif,-0.00024342537,-1.6939097498575435,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Co6Ge3B_relaxed.cif,-0.42609015,Zr2Co6Ge3B,4.083333333333333,2.0190069065976197
DiffCSP-gen,formula_Yb2CrNiAs5_relaxed.cif,-0.00073959306,-1.0557936831247687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2CrNiAs5_relaxed.cif,-0.6550418,Yb2CrNiAs5,5.111111111111111,1.5234788000891208
DiffCSP-gen,formula_Zn5InS6_relaxed.cif,1.000629,-0.1040852035014833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn5InS6_relaxed.cif,-1.0725343,Zn5InS6,3.5833333333333335,1.6562172428626492
DiffCSP-gen,formula_ZnCu_relaxed.cif,-0.00078905374,-0.4052262628098982,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCu_relaxed.cif,-0.0490703,ZnCu,8.0,0.0
DiffCSP-gen,formula_Y6Ag3Sn_relaxed.cif,-0.0001511313,-0.6180103414631566,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y6Ag3Sn_relaxed.cif,-0.40078986,Y6Ag3Sn,7.6,2.154065922853802
DiffCSP-gen,formula_ZnHgBr4_relaxed.cif,0.99686944,-0.3135649633268962,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnHgBr4_relaxed.cif,-0.98564374,ZnHgBr4,2.6666666666666665,0.9428090415820635
DiffCSP-gen,formula_VO2_relaxed.cif,0.99989057,-1.708885047537883e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VO2_relaxed.cif,-2.439059,VO2,2.3333333333333335,1.9720265943665387
DiffCSP-gen,formula_UTiAl9Cu_relaxed.cif,0.00051349774,-1.5171268404259392e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UTiAl9Cu_relaxed.cif,-0.24676794,UTiAl9Cu,5.166666666666667,3.2360813064912666
DiffCSP-gen,formula_ZnCu2TeO6_relaxed.cif,-0.0009721704,-0.1369903343546911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCu2TeO6_relaxed.cif,-1.2716063,ZnCu2TeO6,3.8,1.2489995996796797
DiffCSP-gen,formula_V4(OF3)3_relaxed.cif,1.0012605,-0.1323927163645704,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4(OF3)3_relaxed.cif,-2.9030948,V4(OF3)3,2.0625,1.1439378261076953
DiffCSP-gen,formula_ZrIn_relaxed.cif,-4.980713e-05,-8.90562225521543e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrIn_relaxed.cif,-0.31712317,ZrIn,12.0,0.0
DiffCSP-gen,formula_YAsO3_relaxed.cif,0.9994663,-0.2765412635740082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAsO3_relaxed.cif,-2.8228595,YAsO3,2.5,1.5652475842498528
DiffCSP-gen,formula_YUO2_relaxed.cif,-0.0004937872,-1.1840151868860813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YUO2_relaxed.cif,-2.8984368,YUO2,6.0,0.0
DiffCSP-gen,formula_YbInPt2_relaxed.cif,-0.0006646924,-0.7528356950231818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbInPt2_relaxed.cif,-0.823292,YbInPt2,8.0,0.0
DiffCSP-gen,formula_YbTiSi_relaxed.cif,-8.3617866e-05,-3.7619282631792166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbTiSi_relaxed.cif,-0.52824277,YbTiSi,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_YbNi4Ag_relaxed.cif,-0.0004077144,-9.576228677769337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNi4Ag_relaxed.cif,-0.24038689,YbNi4Ag,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_ZnCu6O7_relaxed.cif,-0.0011736527,-0.1430834814076292,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCu6O7_relaxed.cif,-1.0053214,ZnCu6O7,3.2142857142857144,0.6738557951469003
DiffCSP-gen,formula_YbBr2_relaxed.cif,-9.956956e-05,-8.490509324957607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbBr2_relaxed.cif,-2.0705836,YbBr2,4.0,1.4142135623730951
DiffCSP-gen,formula_Y2CuBiAs3O13_relaxed.cif,0.99763787,-0.5623421150480351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2CuBiAs3O13_relaxed.cif,-2.2016132,Y2CuBiAs3O13,2.05,1.2439855304624727
DiffCSP-gen,formula_Y3Bi4O9_relaxed.cif,1.0014844,-2.3528990227086144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3Bi4O9_relaxed.cif,-2.5244296,Y3Bi4O9,3.125,1.2686114456365274
DiffCSP-gen,formula_Y4CdCo3Sn_relaxed.cif,-0.00065843016,-0.0292764107102072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y4CdCo3Sn_relaxed.cif,-0.37742007,Y4CdCo3Sn,3.7777777777777777,2.096440251568134
DiffCSP-gen,formula_ZrCuSbPd_relaxed.cif,-0.0005476251,-1.2531455575117765,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCuSbPd_relaxed.cif,-0.5435605,ZrCuSbPd,7.0,2.0
DiffCSP-gen,formula_Y(NiGe)2_relaxed.cif,-0.00024529546,-8.421530391683409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y(NiGe)2_relaxed.cif,-0.70135283,Y(NiGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_YErMgSb_relaxed.cif,-0.0011213943,-2.1290688916292284,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YErMgSb_relaxed.cif,-0.685449,YErMgSb,12.0,0.0
DiffCSP-gen,formula_YbPdPt4_relaxed.cif,-0.0018050298,-0.8328988843981869,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbPdPt4_relaxed.cif,-0.58771354,YbPdPt4,7.0,1.0
DiffCSP-gen,formula_ZnGePd2_relaxed.cif,0.0005677007,-7.575432147188952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnGePd2_relaxed.cif,-0.50869715,ZnGePd2,8.0,0.0
DiffCSP-gen,formula_VZnO6F_relaxed.cif,0.998065,-0.8736239144336249,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VZnO6F_relaxed.cif,-1.4698954,VZnO6F,1.8888888888888888,0.7370277311900889
DiffCSP-gen,formula_YbLu3UI13_relaxed.cif,0.9990119,-0.0162669578049734,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbLu3UI13_relaxed.cif,-1.4061265,YbLu3UI13,3.0,1.4529663145135578
DiffCSP-gen,formula_Y2H3_relaxed.cif,-0.0012518577,-2.698185954343637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2H3_relaxed.cif,-0.68921447,Y2H3,4.4,0.7999999999999999
DiffCSP-gen,formula_YPdPb_relaxed.cif,-0.0006439127,-0.0454198445356104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YPdPb_relaxed.cif,-0.7044667,YPdPb,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_V2Si7IrW6_relaxed.cif,0.0011837371,-0.5612044892650131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2Si7IrW6_relaxed.cif,-0.3267358,V2Si7IrW6,6.9375,2.3040385738958453
DiffCSP-gen,formula_Zr2As_relaxed.cif,0.00096046925,-6.814980577505986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2As_relaxed.cif,-0.93421865,Zr2As,7.666666666666667,2.9814239699997196
DiffCSP-gen,formula_ZrZnCo3Ge13_relaxed.cif,-0.0010354072,-0.0180220141687152,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrZnCo3Ge13_relaxed.cif,-0.14607894,ZrZnCo3Ge13,3.6666666666666665,1.7320508075688776
DiffCSP-gen,formula_YbSmPd8Pb5_relaxed.cif,-0.00071306527,-0.1904500226446994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbSmPd8Pb5_relaxed.cif,-0.5084965,YbSmPd8Pb5,6.866666666666666,1.8571184369578826
DiffCSP-gen,formula_ZrAl3Cu2_relaxed.cif,0.0004080236,-1.0225277449031829,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAl3Cu2_relaxed.cif,-0.35943943,ZrAl3Cu2,7.5,4.7871355387816905
DiffCSP-gen,formula_W2SeS3_relaxed.cif,0.75218165,-0.0181496848240057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_W2SeS3_relaxed.cif,-0.96597826,W2SeS3,4.0,1.4142135623730951
DiffCSP-gen,formula_YLuCuPt_relaxed.cif,-0.0007911399,-0.7953175675544965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YLuCuPt_relaxed.cif,-0.8058871,YLuCuPt,8.0,0.0
DiffCSP-gen,formula_ZnCu13_relaxed.cif,-0.0005403906,-8.768517498190701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCu13_relaxed.cif,0.010815516,ZnCu13,12.0,0.0
DiffCSP-gen,formula_V6O11F_relaxed.cif,0.9981177,-0.5688386623249998,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V6O11F_relaxed.cif,-2.4619434,V6O11F,2.1666666666666665,1.5365907428821477
DiffCSP-gen,formula_YbEuPt2_relaxed.cif,-0.0015224293,-5.4302301719411193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbEuPt2_relaxed.cif,-1.0286607,YbEuPt2,8.0,0.0
DiffCSP-gen,formula_YErAl4_relaxed.cif,-4.6275556e-05,-1.4079750406534916e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YErAl4_relaxed.cif,-0.52389085,YErAl4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_VCu8Si7Ru2_relaxed.cif,-0.00037601218,-0.0568240016277,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCu8Si7Ru2_relaxed.cif,-0.21652238,VCu8Si7Ru2,7.833333333333333,2.1408720964441885
DiffCSP-gen,formula_V(CuO2)2_relaxed.cif,-0.00014191866,-0.0822777096381569,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V(CuO2)2_relaxed.cif,-1.5513096,V(CuO2)2,2.2857142857142856,1.1605769149479943
DiffCSP-gen,formula_ZrGe4Sb8Pd3_relaxed.cif,-0.0001963079,-0.2343164832921165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGe4Sb8Pd3_relaxed.cif,-0.37815505,ZrGe4Sb8Pd3,4.3125,2.0223362109204297
DiffCSP-gen,formula_ZrMn2CoO8_relaxed.cif,0.0019193925,-0.184711926659831,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrMn2CoO8_relaxed.cif,-2.04532,ZrMn2CoO8,3.6666666666666665,1.699673171197595
DiffCSP-gen,formula_Y4Cu2SnS7_relaxed.cif,1.0006548,-7.291970935451686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y4Cu2SnS7_relaxed.cif,-1.7880294,Y4Cu2SnS7,3.7142857142857144,1.7496355305594131
DiffCSP-gen,formula_ZrCo2_relaxed.cif,-0.0017789751,-2.04610446213226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCo2_relaxed.cif,-0.3486871,ZrCo2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_YbSe_relaxed.cif,-0.0011139587,-6.618044544696969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbSe_relaxed.cif,-2.1190457,YbSe,6.0,0.0
DiffCSP-gen,formula_Yb2CoB7_relaxed.cif,-0.00069930404,-2.925326455854278,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2CoB7_relaxed.cif,-0.46369332,Yb2CoB7,5.4,4.673328578219169
DiffCSP-gen,formula_ZrZnReO7_relaxed.cif,0.99805784,-0.2601001956833172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrZnReO7_relaxed.cif,-2.3590913,ZrZnReO7,2.1,1.3
DiffCSP-gen,formula_ZnCuOs_relaxed.cif,-8.131936e-05,-0.1297800091968854,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCuOs_relaxed.cif,0.013176143,ZnCuOs,12.0,0.0
DiffCSP-gen,formula_ZrGa(CoSn)2_relaxed.cif,0.00026794523,-0.0199894645376969,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGa(CoSn)2_relaxed.cif,-0.36869,ZrGa(CoSn)2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_YMgCd2_relaxed.cif,-0.0010590479,-7.817351220237749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMgCd2_relaxed.cif,-0.30584708,YMgCd2,8.0,0.0
DiffCSP-gen,formula_ZrTi(AgAs)2_relaxed.cif,0.00039683655,-0.5934581983067652,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTi(AgAs)2_relaxed.cif,-0.5364206,ZrTi(AgAs)2,4.5,1.3844373104863459
DiffCSP-gen,formula_Yb2Si3Ni_relaxed.cif,0.0003244914,-0.033386027000653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2Si3Ni_relaxed.cif,-0.6343914,Yb2Si3Ni,6.0,4.242640687119285
DiffCSP-gen,formula_YbY(AlSe3)2_relaxed.cif,1.0014783,-0.71128601222637,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbY(AlSe3)2_relaxed.cif,-1.3662477,YbY(AlSe3)2,2.8,1.9390719429665317
DiffCSP-gen,formula_YAl3Ni2_relaxed.cif,-0.0008384064,-1.767125421382909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAl3Ni2_relaxed.cif,-0.66447616,YAl3Ni2,9.0,4.123105625617661
DiffCSP-gen,formula_ZnNi3_relaxed.cif,0.00070632994,-1.1647717878393973e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnNi3_relaxed.cif,-0.08739796,ZnNi3,12.0,0.0
DiffCSP-gen,formula_ZnPd3_relaxed.cif,6.28829e-06,-4.58262993942873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnPd3_relaxed.cif,-0.40324134,ZnPd3,12.0,0.0
DiffCSP-gen,formula_VF6_relaxed.cif,0.95158935,-1.514534177602877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VF6_relaxed.cif,-2.761697,VF6,1.7142857142857142,1.7496355305594131
DiffCSP-gen,formula_Zr6NiSn2_relaxed.cif,0.0009801388,-1.293126930577909,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr6NiSn2_relaxed.cif,-0.4853196,Zr6NiSn2,6.333333333333333,3.197221015541813
DiffCSP-gen,formula_YPd_relaxed.cif,0.00070776045,-8.091146467249694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YPd_relaxed.cif,-0.88757765,YPd,7.0,1.0
DiffCSP-gen,formula_Zr2VBr8_relaxed.cif,0.9420203,-0.0581370161271629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2VBr8_relaxed.cif,-1.5435236,Zr2VBr8,2.909090909090909,1.378704626191191
DiffCSP-gen,formula_Yb(FeSi)2_relaxed.cif,-7.534772e-05,-4.378182885918772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb(FeSi)2_relaxed.cif,-0.46205172,Yb(FeSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_YRu3N_relaxed.cif,-0.0019316189,-8.143333015304398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YRu3N_relaxed.cif,-0.26134238,YRu3N,4.8,3.919183588453085
DiffCSP-gen,formula_V5O11_relaxed.cif,1.0003338,-0.9400382007009132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V5O11_relaxed.cif,-2.323659,V5O11,2.0625,1.2975337182516684
DiffCSP-gen,formula_V13Si5_relaxed.cif,-0.0007589385,-0.0599732276267346,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V13Si5_relaxed.cif,-0.45348805,V13Si5,6.722222222222222,1.7576991132840416
DiffCSP-gen,formula_UZnCo4_relaxed.cif,-0.0020805076,-3.859193336223724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UZnCo4_relaxed.cif,-0.16849609,UZnCo4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_YbNd_relaxed.cif,-0.00023219734,-0.4445567286061373,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNd_relaxed.cif,-0.0047026873,YbNd,8.0,0.0
DiffCSP-gen,formula_YbTlSn2_relaxed.cif,0.0006185062,-6.30210831626307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbTlSn2_relaxed.cif,-0.36895767,YbTlSn2,12.0,0.0
DiffCSP-gen,formula_YbAlCu_relaxed.cif,0.00017718971,-8.401741575604824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAlCu_relaxed.cif,-0.33060962,YbAlCu,7.0,1.1547005383792515
DiffCSP-gen,formula_YbSbPd_relaxed.cif,-0.0007545203,-4.572080886719822e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbSbPd_relaxed.cif,-1.0180402,YbSbPd,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_ZnCo_relaxed.cif,-0.0010605194,-0.2690262412772993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCo_relaxed.cif,0.0035914779,ZnCo,12.0,0.0
DiffCSP-gen,formula_YbEuInAu_relaxed.cif,-0.00056543946,-0.4514144961029978,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbEuInAu_relaxed.cif,-0.6593287,YbEuInAu,8.0,0.0
DiffCSP-gen,formula_YbMgCdIr_relaxed.cif,-0.00044878572,-0.7275660894355888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMgCdIr_relaxed.cif,-0.36480045,YbMgCdIr,8.0,0.0
DiffCSP-gen,formula_ZrGaFe_relaxed.cif,9.855628e-05,-9.508247475609762e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGaFe_relaxed.cif,-0.45074573,ZrGaFe,5.666666666666667,1.6996731711975948
DiffCSP-gen,formula_ZrGaPt_relaxed.cif,0.0005218759,-9.115660899468137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGaPt_relaxed.cif,-0.9533489,ZrGaPt,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_YbCrBr4_relaxed.cif,0.99701285,-0.080071077995003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCrBr4_relaxed.cif,-1.5782983,YbCrBr4,2.3333333333333335,1.9720265943665387
DiffCSP-gen,formula_ZrFeCl8_relaxed.cif,0.99981654,-0.2301699531250873,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrFeCl8_relaxed.cif,-1.6464932,ZrFeCl8,1.6,1.2
DiffCSP-gen,formula_Yb2AlPd_relaxed.cif,-0.00011257827,-1.1275093621930783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2AlPd_relaxed.cif,-0.43286657,Yb2AlPd,8.0,0.0
DiffCSP-gen,formula_VMoN2_relaxed.cif,-0.0004297234,-2.6131243082711384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VMoN2_relaxed.cif,-0.8659514,VMoN2,5.5,0.8660254037844386
DiffCSP-gen,formula_ZnGa3NiAu_relaxed.cif,0.00029748306,-0.5524026625782866,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnGa3NiAu_relaxed.cif,-0.22031526,ZnGa3NiAu,5.5,2.0615528128088303
DiffCSP-gen,formula_V(BiO2)3_relaxed.cif,0.99801695,-0.4467623866877829,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V(BiO2)3_relaxed.cif,-1.8037083,V(BiO2)3,2.7,1.3453624047073711
DiffCSP-gen,formula_VReSiIr_relaxed.cif,-0.0007215813,-3.2050133810468866,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VReSiIr_relaxed.cif,-0.54385793,VReSiIr,8.0,0.0
DiffCSP-gen,formula_YMn3AlB_relaxed.cif,-0.0016317405,-8.707591925686507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMn3AlB_relaxed.cif,-0.3581646,YMn3AlB,6.0,5.656854249492381
DiffCSP-gen,formula_Yb4CdCuS8_relaxed.cif,0.0010679178,-0.8606098960885931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb4CdCuS8_relaxed.cif,-1.5436666,Yb4CdCuS8,3.2857142857142856,2.2177392423228603
DiffCSP-gen,formula_ZrTiSi_relaxed.cif,0.0009784102,-1.053027440571265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTiSi_relaxed.cif,-0.76439655,ZrTiSi,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_YbTmGaPt_relaxed.cif,-0.00028629228,-0.5044255692610436,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbTmGaPt_relaxed.cif,-0.90191424,YbTmGaPt,8.0,0.0
DiffCSP-gen,formula_V3OsO8_relaxed.cif,-0.0012903102,-0.0870095384396089,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3OsO8_relaxed.cif,-2.211397,V3OsO8,3.5,1.5545631755148024
DiffCSP-gen,formula_ZrZnC2_relaxed.cif,-0.00084906816,-0.3338090212019802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrZnC2_relaxed.cif,0.38985088,ZrZnC2,6.0,0.0
DiffCSP-gen,formula_YbCuSi3_relaxed.cif,0.0008297339,-1.4204773373081894,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCuSi3_relaxed.cif,-0.26112187,YbCuSi3,6.0,5.176871642217914
DiffCSP-gen,formula_Y4AlCo3Ge8_relaxed.cif,-0.00038229302,-0.0186428531673307,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y4AlCo3Ge8_relaxed.cif,-0.5799482,Y4AlCo3Ge8,4.5,1.9039432764659772
DiffCSP-gen,formula_ZrAl_relaxed.cif,0.0018821508,-0.1270247393019799,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAl_relaxed.cif,-0.49856576,ZrAl,11.833333333333334,0.3726779962499649
DiffCSP-gen,formula_Y2AgSn3SbPt8AuS2_relaxed.cif,-0.00026251003,-1.1751842479925338,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2AgSn3SbPt8AuS2_relaxed.cif,-0.6987039,Y2AgSn3SbPt8AuS2,4.833333333333333,2.6299556396765835
DiffCSP-gen,formula_Yb2DyGa8Pt3_relaxed.cif,-0.00044786558,-1.0541275804650388e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2DyGa8Pt3_relaxed.cif,-0.8131478,Yb2DyGa8Pt3,6.785714285714286,2.006367415026877
DiffCSP-gen,formula_YTl2SbI6_relaxed.cif,0.9995619,-0.0593409402030911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTl2SbI6_relaxed.cif,-1.0243707,YTl2SbI6,3.0,1.4832396974191326
DiffCSP-gen,formula_V4Ni3B5_relaxed.cif,-0.0009943582,-2.075352078113339e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4Ni3B5_relaxed.cif,-0.61317205,V4Ni3B5,3.5833333333333335,1.9346977943739836
DiffCSP-gen,formula_ZrNi2Ge2W_relaxed.cif,0.00044464692,-0.0856555881138119,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNi2Ge2W_relaxed.cif,-0.40028638,ZrNi2Ge2W,8.666666666666666,3.7712361663282534
DiffCSP-gen,formula_ZnNiPt2_relaxed.cif,-0.0006068945,6.051154019421243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnNiPt2_relaxed.cif,-0.3464241,ZnNiPt2,12.0,0.0
DiffCSP-gen,formula_ZnNi6BPd2_relaxed.cif,0.0006481819,-1.0181079341583337,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnNi6BPd2_relaxed.cif,-0.16143543,ZnNi6BPd2,4.4,3.52703841770968
DiffCSP-gen,formula_ZnCrSbMoO8_relaxed.cif,0.99644935,-8.925035328535165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCrSbMoO8_relaxed.cif,-1.9929491,ZnCrSbMoO8,3.8333333333333335,1.5723301886761005
DiffCSP-gen,formula_ZnCr(GaPt2)5_relaxed.cif,-0.00038925186,-0.0598776779203498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCr(GaPt2)5_relaxed.cif,-0.50222015,ZnCr(GaPt2)5,8.941176470588236,2.013793266896905
DiffCSP-gen,formula_URu2_relaxed.cif,-0.0012128502,-0.9224974472798102,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_URu2_relaxed.cif,-0.28593454,URu2,6.5,1.8027756377319946
DiffCSP-gen,formula_YZr_relaxed.cif,0.0002379939,-8.076882617617015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZr_relaxed.cif,0.108324826,YZr,12.0,0.0
DiffCSP-gen,formula_Zn2CuP3(HO6)2_relaxed.cif,0.9985738,-0.2316763007061888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2CuP3(HO6)2_relaxed.cif,-2.1119542,Zn2CuP3(HO6)2,1.85,1.2359207094308275
DiffCSP-gen,formula_YMnSi_relaxed.cif,-0.0015833527,6.409727505180047e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMnSi_relaxed.cif,-0.5209166,YMnSi,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_Zr6NiSbTe_relaxed.cif,0.00036858022,-4.1694517354017134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr6NiSbTe_relaxed.cif,-0.6449093,Zr6NiSbTe,5.0,2.581988897471611
DiffCSP-gen,formula_YCoPt_relaxed.cif,-0.0014393255,-8.782088457433952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCoPt_relaxed.cif,-0.7633487,YCoPt,6.0,4.242640687119285
DiffCSP-gen,formula_ZnTcPtRh_relaxed.cif,-0.00016103685,-6.128091617380873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnTcPtRh_relaxed.cif,-0.3009121,ZnTcPtRh,8.25,4.205650960315181
DiffCSP-gen,formula_V4OF15_relaxed.cif,1.0022217,-0.7783137994942129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4OF15_relaxed.cif,-2.9657862,V4OF15,1.55,0.49749371855331
DiffCSP-gen,formula_ZrTiGa4Ni3_relaxed.cif,-0.00030000135,-0.8387886829763594,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTiGa4Ni3_relaxed.cif,-0.5198875,ZrTiGa4Ni3,5.611111111111111,2.214570158666083
DiffCSP-gen,formula_V5CuO12_relaxed.cif,0.9997163,-0.4646224530736109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V5CuO12_relaxed.cif,-2.1755219,V5CuO12,1.8888888888888888,0.9362388636862621
DiffCSP-gen,formula_Zr3ScTi5N9_relaxed.cif,-0.0013553202,-1.7523033205505878e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr3ScTi5N9_relaxed.cif,-1.8422089,Zr3ScTi5N9,6.0,0.0
DiffCSP-gen,formula_VF3_relaxed.cif,1.0017477,-0.8175587960707191,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VF3_relaxed.cif,-3.1717434,VF3,3.0,1.7320508075688772
DiffCSP-gen,formula_YbZnCdIn_relaxed.cif,-0.0010555945,-3.8716074978094055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbZnCdIn_relaxed.cif,-0.34599212,YbZnCdIn,8.0,0.0
DiffCSP-gen,formula_ZnMoOs2_relaxed.cif,-0.0011294112,1.838591050295663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnMoOs2_relaxed.cif,-0.023153394,ZnMoOs2,8.0,0.0
DiffCSP-gen,formula_Yb2Fe3CoSi4_relaxed.cif,9.652227e-06,-9.34758985435166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2Fe3CoSi4_relaxed.cif,-0.5674139,Yb2Fe3CoSi4,6.4,4.8
DiffCSP-gen,formula_V3(CoO3)4_relaxed.cif,0.9991194,-0.1173405312217402,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3(CoO3)4_relaxed.cif,-1.8083373,V3(CoO3)4,3.473684210526316,1.4642555519203742
DiffCSP-gen,formula_VF2_relaxed.cif,1.0013801,-0.0431585508842439,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VF2_relaxed.cif,-2.9410763,VF2,4.0,1.4142135623730951
DiffCSP-gen,formula_V2Bi5O11_relaxed.cif,0.99893,-0.9225836645612744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2Bi5O11_relaxed.cif,-1.9130411,V2Bi5O11,1.7777777777777777,0.8534606386520676
DiffCSP-gen,formula_ZnIn2SnS4_relaxed.cif,1.0013283,-0.4342507204682934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnIn2SnS4_relaxed.cif,-0.9274434,ZnIn2SnS4,3.0,0.8660254037844386
DiffCSP-gen,formula_YbCdSi_relaxed.cif,-0.0016265884,-9.279917819261969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCdSi_relaxed.cif,-0.43328696,YbCdSi,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_YbErAg2_relaxed.cif,-0.00018404797,-5.0175099210890484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbErAg2_relaxed.cif,-0.37577534,YbErAg2,8.0,0.0
DiffCSP-gen,formula_Y(MnSi)2_relaxed.cif,-0.001182504,-1.652896671599351e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y(MnSi)2_relaxed.cif,-0.621938,Y(MnSi)2,6.8,4.621688003316537
DiffCSP-gen,formula_YbEuHg2_relaxed.cif,-0.00052731857,-5.293557720482732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbEuHg2_relaxed.cif,-0.5946993,YbEuHg2,8.0,0.0
DiffCSP-gen,formula_YbAgPd_relaxed.cif,-0.00095070153,-0.0160364583080837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAgPd_relaxed.cif,-0.61625516,YbAgPd,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_VAgPS2O9_relaxed.cif,0.9999591,-0.7711717155812211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VAgPS2O9_relaxed.cif,-1.9270604,VAgPS2O9,1.8571428571428572,1.2453996981544782
DiffCSP-gen,formula_ZnCr(CuO3)2_relaxed.cif,-0.0038947389,-0.0659567112425907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCr(CuO3)2_relaxed.cif,-1.3046528,ZnCr(CuO3)2,4.2,1.2489995996796797
DiffCSP-gen,formula_Yb2ZnS2_relaxed.cif,-0.0019928776,-0.8507620707801422,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2ZnS2_relaxed.cif,-1.869286,Yb2ZnS2,4.8,1.469693845669907
DiffCSP-gen,formula_Y3CuSi6NiGe_relaxed.cif,-3.3069402e-05,-1.2693608452638705,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3CuSi6NiGe_relaxed.cif,-0.58234704,Y3CuSi6NiGe,5.75,4.529992641642294
DiffCSP-gen,formula_YbNdAg2_relaxed.cif,-0.00016685575,-5.5996883626963234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNdAg2_relaxed.cif,-0.3531899,YbNdAg2,8.0,0.0
DiffCSP-gen,formula_YbF2_relaxed.cif,0.034601994,-1.5689832813633988e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbF2_relaxed.cif,-4.404796,YbF2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_VCoSn15Os2Au_relaxed.cif,0.0021211915,-0.6033714128360593,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCoSn15Os2Au_relaxed.cif,-0.025966048,VCoSn15Os2Au,3.35,1.851350858157362
DiffCSP-gen,formula_YCd2In_relaxed.cif,-0.0013182163,-0.8246022931853979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCd2In_relaxed.cif,-0.34543818,YCd2In,12.0,0.0
DiffCSP-gen,formula_YTlHg2_relaxed.cif,-0.0017007738,-0.0834895761408097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTlHg2_relaxed.cif,-0.31845242,YTlHg2,12.0,0.0
DiffCSP-gen,formula_YTi2PdN_relaxed.cif,-0.0010982901,-2.6629531848037344,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTi2PdN_relaxed.cif,-1.008529,YTi2PdN,2.6,1.2
DiffCSP-gen,formula_V5GaO10_relaxed.cif,0.9991548,-0.130329139591965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V5GaO10_relaxed.cif,-2.4758024,V5GaO10,3.3125,1.4456291882775472
DiffCSP-gen,formula_YbCuSb_relaxed.cif,-0.00021156296,4.6562065499297065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCuSb_relaxed.cif,-0.73407006,YbCuSb,6.0,4.242640687119285
DiffCSP-gen,formula_V4FeTc2P6Ru_relaxed.cif,-0.0008601174,-1.3507119267900373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4FeTc2P6Ru_relaxed.cif,-0.721264,V4FeTc2P6Ru,4.714285714285714,0.9583148474999098
DiffCSP-gen,formula_V3O4_relaxed.cif,0.9878639,-0.0544020662779371,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3O4_relaxed.cif,-2.344317,V3O4,4.857142857142857,0.832993127835043
DiffCSP-gen,formula_YZn2_relaxed.cif,-0.0014696941,2.6053949534569365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZn2_relaxed.cif,-0.40891722,YZn2,6.0,4.242640687119285
DiffCSP-gen,formula_Yb2AsSe_relaxed.cif,0.00027925894,-1.831122917806669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2AsSe_relaxed.cif,-1.4578388,Yb2AsSe,6.0,0.0
DiffCSP-gen,formula_ZnAu_relaxed.cif,0.00011484325,-0.3469584642269382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnAu_relaxed.cif,-0.22226822,ZnAu,8.0,0.0
DiffCSP-gen,formula_VMo6_relaxed.cif,-0.001097776,-1.2303778536210037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VMo6_relaxed.cif,-0.06075403,VMo6,8.0,0.0
DiffCSP-gen,formula_WSe2_relaxed.cif,0.0017543584,-5.284768452194058,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_WSe2_relaxed.cif,-0.15670896,WSe2,4.222222222222222,1.314684396244359
DiffCSP-gen,formula_ZrZn2Rh_relaxed.cif,-0.0011642352,-0.432396341524463,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrZn2Rh_relaxed.cif,-0.5570153,ZrZn2Rh,12.0,0.0
DiffCSP-gen,formula_Yb6AlPd3_relaxed.cif,-0.0007345155,-0.4364170790395972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb6AlPd3_relaxed.cif,-0.65230423,Yb6AlPd3,3.4,1.7435595774162693
DiffCSP-gen,formula_V2Cr2Ni7B5_relaxed.cif,-0.00083591416,-5.160414199886528,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2Cr2Ni7B5_relaxed.cif,-0.34226263,V2Cr2Ni7B5,4.625,1.5360257159305635
DiffCSP-gen,formula_YbCr3N3O5_relaxed.cif,0.99989295,-0.4691743528301051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCr3N3O5_relaxed.cif,-1.473029,YbCr3N3O5,1.6666666666666667,0.8498365855987975
DiffCSP-gen,formula_YbScO3_relaxed.cif,0.0004918985,-9.040757311878566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbScO3_relaxed.cif,-3.391259,YbScO3,3.6,1.9595917942265426
DiffCSP-gen,formula_Y2InTe3_relaxed.cif,1.0011537,-7.878278032019962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2InTe3_relaxed.cif,-1.30313,Y2InTe3,5.0,1.4142135623730951
DiffCSP-gen,formula_V4O3F7_relaxed.cif,1.0010707,-0.0766644136670773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4O3F7_relaxed.cif,-2.9506273,V4O3F7,2.857142857142857,1.3014905113063282
DiffCSP-gen,formula_Y(PdS)4_relaxed.cif,-0.0018144511,-1.016272833202079,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y(PdS)4_relaxed.cif,-1.0019393,Y(PdS)4,4.0,1.5634719199411433
DiffCSP-gen,formula_Yb2Tm4FeO7_relaxed.cif,-0.00029698387,-0.3074826514610532,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2Tm4FeO7_relaxed.cif,-3.1915798,Yb2Tm4FeO7,3.0714285714285716,1.751092953161609
DiffCSP-gen,formula_Zr(BiO2)3_relaxed.cif,1.0002295,-2.3257916576710564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr(BiO2)3_relaxed.cif,-2.1999476,Zr(BiO2)3,2.6,1.1135528725660044
DiffCSP-gen,formula_VS2_relaxed.cif,0.0010422356,-0.2628253054277324,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VS2_relaxed.cif,-1.2074051,VS2,3.3333333333333335,1.247219128924647
DiffCSP-gen,formula_V3O5F2_relaxed.cif,0.9998045,-0.1023727131302802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3O5F2_relaxed.cif,-2.5586903,V3O5F2,1.8,0.7483314773547881
DiffCSP-gen,formula_YbNdMgTl_relaxed.cif,0.00030179694,3.063302874767511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNdMgTl_relaxed.cif,-0.2836346,YbNdMgTl,8.0,0.0
DiffCSP-gen,formula_ZnCuAg3P3O11_relaxed.cif,0.9978386,-0.1466442839884533,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCuAg3P3O11_relaxed.cif,-1.8701338,ZnCuAg3P3O11,2.1052631578947367,1.1650496642725607
DiffCSP-gen,formula_Zn2SbH3(SO6)2_relaxed.cif,0.99702466,-0.3158367091123296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2SbH3(SO6)2_relaxed.cif,-1.6801254,Zn2SbH3(SO6)2,1.65,0.9630680142129111
DiffCSP-gen,formula_Y2Al3Ge_relaxed.cif,0.00020277128,-0.1047551800876186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Al3Ge_relaxed.cif,-0.64975023,Y2Al3Ge,8.5,0.5
DiffCSP-gen,formula_YbI2_relaxed.cif,0.9981779,-0.1034765376177057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbI2_relaxed.cif,-1.6508876,YbI2,4.0,1.5275252316519468
DiffCSP-gen,formula_Zn3In_relaxed.cif,-0.0010701008,-0.8747569755953064,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3In_relaxed.cif,0.039830938,Zn3In,7.0,3.3166247903554
DiffCSP-gen,formula_YIn5Co_relaxed.cif,-0.00040753186,4.0609622907972114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YIn5Co_relaxed.cif,-0.25384027,YIn5Co,6.285714285714286,3.989782869648269
DiffCSP-gen,formula_VFe5_relaxed.cif,-0.0015061013,-1.5897828230552944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VFe5_relaxed.cif,-0.09830196,VFe5,8.0,0.0
DiffCSP-gen,formula_YbErAu2_relaxed.cif,-0.00035314262,3.1246704892485893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbErAu2_relaxed.cif,-0.94555414,YbErAu2,8.0,0.0
DiffCSP-gen,formula_ZnNi3B_relaxed.cif,0.00013561547,-5.503558826370052e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnNi3B_relaxed.cif,-0.34097233,ZnNi3B,4.8,3.919183588453085
DiffCSP-gen,formula_YMgNi_relaxed.cif,-0.0010627955,-1.3943646198186194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMgNi_relaxed.cif,-0.33026245,YMgNi,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Yb2SmTl3(CuSe3)2_relaxed.cif,1.0010685,-0.052012833704366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2SmTl3(CuSe3)2_relaxed.cif,-1.1926726,Yb2SmTl3(CuSe3)2,4.571428571428571,2.2901742202687707
DiffCSP-gen,formula_YbInPd2_relaxed.cif,-0.0006248504,-6.848117053441513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbInPd2_relaxed.cif,-0.78721404,YbInPd2,8.0,0.0
DiffCSP-gen,formula_Y3Al7Ag4_relaxed.cif,0.0007506646,-0.0271017405196323,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3Al7Ag4_relaxed.cif,-0.42697904,Y3Al7Ag4,7.214285714285714,2.6234810960295656
DiffCSP-gen,formula_V3Fe3C2_relaxed.cif,-0.0011578389,-0.1067301077126905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Fe3C2_relaxed.cif,-0.28140503,V3Fe3C2,3.0,1.7320508075688772
DiffCSP-gen,formula_UHg2Cl7_relaxed.cif,0.001837749,-0.305667038374248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UHg2Cl7_relaxed.cif,-1.5698054,UHg2Cl7,1.85,1.4585952145814824
DiffCSP-gen,formula_VGa2MoO8_relaxed.cif,-0.0018599443,-1.4883869554354878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VGa2MoO8_relaxed.cif,-2.2127092,VGa2MoO8,4.0,1.4142135623730951
DiffCSP-gen,formula_YO_relaxed.cif,-0.00034843385,-1.396512314396374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YO_relaxed.cif,-3.2086918,YO,6.0,0.0
DiffCSP-gen,formula_YbCdPb4_relaxed.cif,-0.0012593456,-0.0186403045339368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCdPb4_relaxed.cif,-0.21571405,YbCdPb4,12.0,0.0
DiffCSP-gen,formula_YVCr3CoS4_relaxed.cif,-0.00050715357,-1.3245541260497231,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YVCr3CoS4_relaxed.cif,-1.0091838,YVCr3CoS4,4.3,1.1874342087037917
DiffCSP-gen,formula_USb2Pd_relaxed.cif,-0.0019434318,-5.377888650651048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_USb2Pd_relaxed.cif,-0.5298809,USb2Pd,7.0,3.3166247903554
DiffCSP-gen,formula_ZnP2O4F_relaxed.cif,0.998796,-1.7879934921324794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnP2O4F_relaxed.cif,-2.3451667,ZnP2O4F,1.75,0.82915619758885
DiffCSP-gen,formula_YbGe2_relaxed.cif,0.0015962645,-1.1146083747619853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGe2_relaxed.cif,-0.529114,YbGe2,6.0,4.242640687119285
DiffCSP-gen,formula_YbErGaPt_relaxed.cif,-0.0005821772,-0.5394915051514819,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbErGaPt_relaxed.cif,-0.8975433,YbErGaPt,8.0,0.0
DiffCSP-gen,formula_ZnBiHO3_relaxed.cif,0.9974607,-2.1744004089078017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnBiHO3_relaxed.cif,-1.5627464,ZnBiHO3,2.3333333333333335,1.9720265943665387
DiffCSP-gen,formula_UNbNi4_relaxed.cif,-0.000683628,-0.0789879702690646,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UNbNi4_relaxed.cif,-0.28944707,UNbNi4,4.333333333333333,2.357022603955158
DiffCSP-gen,formula_ZrCoSi_relaxed.cif,0.0009206608,-1.785259742595517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCoSi_relaxed.cif,-0.841938,ZrCoSi,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_Yb2ZnP2_relaxed.cif,-0.00013701618,-0.053224200725605,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2ZnP2_relaxed.cif,-1.0469408,Yb2ZnP2,5.0,1.6733200530681511
DiffCSP-gen,formula_Y4CoS8_relaxed.cif,1.0009841,-0.0399146654476951,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y4CoS8_relaxed.cif,-1.8971654,Y4CoS8,3.076923076923077,1.6390212117432705
DiffCSP-gen,formula_V4S4O3F5_relaxed.cif,1.0006964,-0.2921524992278811,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4S4O3F5_relaxed.cif,-2.0758166,V4S4O3F5,1.625,0.5994789404140899
DiffCSP-gen,formula_Zn2IrPd_relaxed.cif,-0.00019114092,-7.595123953940946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2IrPd_relaxed.cif,-0.3863396,Zn2IrPd,8.0,0.0
DiffCSP-gen,formula_ZrSnO4_relaxed.cif,0.9994024,-2.6368005050162335e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrSnO4_relaxed.cif,-2.9740777,ZrSnO4,4.0,1.4142135623730951
DiffCSP-gen,formula_ZnP2H3O8_relaxed.cif,0.9976753,-0.1994863278703969,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnP2H3O8_relaxed.cif,-2.1405032,ZnP2H3O8,1.9285714285714286,1.3343958351621001
DiffCSP-gen,formula_Y2ZnIr_relaxed.cif,-0.00064296275,-5.5313405974297305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2ZnIr_relaxed.cif,-0.6414408,Y2ZnIr,8.0,0.0
DiffCSP-gen,formula_YbGaTcPd_relaxed.cif,-0.0010651723,-1.4635704200418491,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGaTcPd_relaxed.cif,-0.3860162,YbGaTcPd,8.0,0.0
DiffCSP-gen,formula_YHgCl8_relaxed.cif,1.0007675,-0.1398388179487004,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YHgCl8_relaxed.cif,-1.622733,YHgCl8,1.6,0.9165151389911681
DiffCSP-gen,formula_YSc5Ag3O11_relaxed.cif,1.0009328,-0.7295429285022375,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YSc5Ag3O11_relaxed.cif,-3.0199337,YSc5Ag3O11,3.95,1.243985530462473
DiffCSP-gen,formula_VBi3O5_relaxed.cif,1.0002164,-1.092795152545709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VBi3O5_relaxed.cif,-1.6983453,VBi3O5,1.8888888888888888,0.8748897637790901
DiffCSP-gen,formula_YNi7O10_relaxed.cif,0.0011132322,-0.7746283650121666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YNi7O10_relaxed.cif,-1.231864,YNi7O10,4.722222222222222,1.0957268290731121
DiffCSP-gen,formula_UZn2In2FeCuS13_relaxed.cif,-0.00013568252,-1.1630413903340142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UZn2In2FeCuS13_relaxed.cif,-0.9057176,UZn2In2FeCuS13,3.25,1.3369741957120937
DiffCSP-gen,formula_ZnCuGeSe4_relaxed.cif,0.9995891,-0.0417890636421934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCuGeSe4_relaxed.cif,-0.3667711,ZnCuGeSe4,3.4285714285714284,0.49487165930539345
DiffCSP-gen,formula_UTiGe_relaxed.cif,0.00046226382,-1.796429106857731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UTiGe_relaxed.cif,-0.41155863,UTiGe,5.0,2.449489742783178
DiffCSP-gen,formula_V3Zn3O10_relaxed.cif,0.9995693,-0.5623890936425783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Zn3O10_relaxed.cif,-2.1421514,V3Zn3O10,2.1875,1.184205957593526
DiffCSP-gen,formula_ZnCuO3_relaxed.cif,0.0021065995,-0.2620188905713578,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCuO3_relaxed.cif,-1.062401,ZnCuO3,3.6,1.1135528725660042
DiffCSP-gen,formula_Yb(FeGe)2_relaxed.cif,-0.0005393326,-0.5174242353309796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb(FeGe)2_relaxed.cif,-0.35317826,Yb(FeGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_Y4(SnBr4)3_relaxed.cif,-0.00081953406,-1.0139722806998623,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y4(SnBr4)3_relaxed.cif,-1.8727167,Y4(SnBr4)3,2.736842105263158,1.4083250695010159
DiffCSP-gen,formula_VCu8PbS8_relaxed.cif,1.0009956,-0.0160014439094429,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCu8PbS8_relaxed.cif,-0.6153741,VCu8PbS8,3.7777777777777777,0.6285393610547089
DiffCSP-gen,formula_ZnFeSbP3O13F_relaxed.cif,1.0009973,-0.339893158250059,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnFeSbP3O13F_relaxed.cif,-2.1449099,ZnFeSbP3O13F,2.0,1.449137674618944
DiffCSP-gen,formula_Y2Ge2BOs_relaxed.cif,-0.00039820373,-0.1772047828010313,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Ge2BOs_relaxed.cif,-0.59643465,Y2Ge2BOs,5.5,4.645786621588784
DiffCSP-gen,formula_YbUAu2_relaxed.cif,0.00038417056,-4.511405903912932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbUAu2_relaxed.cif,-0.52194214,YbUAu2,8.0,0.0
DiffCSP-gen,formula_Zn2Pt5_relaxed.cif,-0.00042003393,-0.2630309099802461,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2Pt5_relaxed.cif,-0.31839782,Zn2Pt5,10.857142857142858,0.6388765649999398
DiffCSP-gen,formula_ZrU2Ti7Al10_relaxed.cif,0.0003143698,-1.0110514825333609e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrU2Ti7Al10_relaxed.cif,-0.35358912,ZrU2Ti7Al10,7.15,2.3932195887548637
DiffCSP-gen,formula_YHfSn5Ge_relaxed.cif,0.00027235225,-0.0968673764005366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YHfSn5Ge_relaxed.cif,-0.34591916,YHfSn5Ge,5.375,2.6896793489187516
DiffCSP-gen,formula_YSeO3_relaxed.cif,0.99929833,-0.2036029452300779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YSeO3_relaxed.cif,-2.4223635,YSeO3,1.4,0.66332495807108
DiffCSP-gen,formula_YIr_relaxed.cif,1.1432916e-05,-0.7334272051617218,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YIr_relaxed.cif,-0.8026422,YIr,8.0,0.0
DiffCSP-gen,formula_ZrMnCu2IrOs_relaxed.cif,0.000102546066,-0.0464472780704342,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrMnCu2IrOs_relaxed.cif,-0.20015009,ZrMnCu2IrOs,8.0,2.309401076758503
DiffCSP-gen,formula_ZrPt3_relaxed.cif,-0.00016438589,-6.856745584901445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrPt3_relaxed.cif,-1.0328267,ZrPt3,12.0,0.0
DiffCSP-gen,formula_YbCu3Ni2_relaxed.cif,-0.0007363446,-4.421181498121162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCu3Ni2_relaxed.cif,-0.2513569,YbCu3Ni2,7.0,1.0
DiffCSP-gen,formula_ZnCuTcSn_relaxed.cif,3.844127e-05,-1.5334003224780723,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCuTcSn_relaxed.cif,0.3175141,ZnCuTcSn,8.0,0.0
DiffCSP-gen,formula_Zr5MnCu2_relaxed.cif,0.00052258745,-1.3042976929560224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr5MnCu2_relaxed.cif,-0.004611507,Zr5MnCu2,8.5,0.8660254037844386
DiffCSP-gen,formula_ZnP3HO9_relaxed.cif,0.9993106,-1.1476803076236155,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnP3HO9_relaxed.cif,-2.3801425,ZnP3HO9,1.9285714285714286,1.0326308782000684
DiffCSP-gen,formula_ZrPaSe4_relaxed.cif,-0.0019364171,-0.057787550493653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrPaSe4_relaxed.cif,-1.6248275,ZrPaSe4,4.0,1.4142135623730951
DiffCSP-gen,formula_Zn2NiS2O7_relaxed.cif,1.000641,-1.0370696552205056,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2NiS2O7_relaxed.cif,-1.6319464,Zn2NiS2O7,1.8333333333333333,1.0671873729054748
DiffCSP-gen,formula_VCo2(GeO4)2_relaxed.cif,0.9999666,-0.2785331532577917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCo2(GeO4)2_relaxed.cif,-1.8863436,VCo2(GeO4)2,2.6153846153846154,1.2733034890189883
DiffCSP-gen,formula_Zn3BH3CO7_relaxed.cif,0.9988053,-0.3734664913935584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3BH3CO7_relaxed.cif,-1.7217735,Zn3BH3CO7,1.8,1.2220201853215575
DiffCSP-gen,formula_YbMgSbPb_relaxed.cif,-0.00067088753,-5.914886379003808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMgSbPb_relaxed.cif,-0.47317135,YbMgSbPb,8.0,0.0
DiffCSP-gen,formula_Y2Zr2ZnS3_relaxed.cif,-0.0011391416,-2.1744193946444104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Zr2ZnS3_relaxed.cif,-1.5394026,Y2Zr2ZnS3,4.625,1.5761900266148114
DiffCSP-gen,formula_VCu3(OF)4_relaxed.cif,-0.0012615807,-0.0654832185635691,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCu3(OF)4_relaxed.cif,-1.7715236,VCu3(OF)4,2.75,0.82915619758885
DiffCSP-gen,formula_Zr6Ga2Pd_relaxed.cif,0.001332242,-0.9056313022501458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr6Ga2Pd_relaxed.cif,-0.48715046,Zr6Ga2Pd,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Y2RuRh_relaxed.cif,-0.00050482154,-1.1000794770248981e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2RuRh_relaxed.cif,-0.59174746,Y2RuRh,8.0,0.0
DiffCSP-gen,formula_V2OF3_relaxed.cif,1.000349,-0.1383017272165956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2OF3_relaxed.cif,-2.8009098,V2OF3,2.5,0.8660254037844386
DiffCSP-gen,formula_VP3O10_relaxed.cif,1.0001438,-0.7848041149600288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VP3O10_relaxed.cif,-2.422099,VP3O10,1.9285714285714286,1.3343958351621001
DiffCSP-gen,formula_YNi2B2C_relaxed.cif,-0.000987336,-2.845141144137464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YNi2B2C_relaxed.cif,-0.5183837,YNi2B2C,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_ZnAg_relaxed.cif,-0.0006018728,-0.9557015107492408,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnAg_relaxed.cif,-0.057824895,ZnAg,8.0,0.0
DiffCSP-gen,formula_YbCd_relaxed.cif,-0.0023389533,-7.27182930629591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCd_relaxed.cif,-0.40380055,YbCd,8.0,0.0
DiffCSP-gen,formula_Yb4Gd2NiSb7_relaxed.cif,-0.0006639287,-7.780220662163232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb4Gd2NiSb7_relaxed.cif,-1.0444101,Yb4Gd2NiSb7,4.071428571428571,2.3134478201002353
DiffCSP-gen,formula_ZrIn2Au_relaxed.cif,0.0014553368,-0.80587358129779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrIn2Au_relaxed.cif,-0.32850635,ZrIn2Au,7.0,2.9154759474226504
DiffCSP-gen,formula_ZrCoAs_relaxed.cif,3.4824014e-05,-1.1112459686125885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCoAs_relaxed.cif,-0.8479141,ZrCoAs,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Y7Al6Ga5_relaxed.cif,-6.823242e-05,-0.0196670163242601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y7Al6Ga5_relaxed.cif,-0.5783897,Y7Al6Ga5,4.555555555555555,1.5713484026367723
DiffCSP-gen,formula_ZrMoPb2WO7_relaxed.cif,0.9991454,-2.5005468211217186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrMoPb2WO7_relaxed.cif,-2.1059906,ZrMoPb2WO7,2.4166666666666665,1.0374916331657276
DiffCSP-gen,formula_Zr2Se3_relaxed.cif,-0.0019109659,-9.263074145718798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Se3_relaxed.cif,-1.6564777,Zr2Se3,4.8,0.9797958971132713
DiffCSP-gen,formula_Zr4Al4B_relaxed.cif,0.0020441338,-1.4246982433789643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr4Al4B_relaxed.cif,-0.54888475,Zr4Al4B,3.0,3.2998316455372216
DiffCSP-gen,formula_VS_relaxed.cif,-0.00055155903,7.61051154210828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VS_relaxed.cif,-1.079135,VS,4.5,0.5
DiffCSP-gen,formula_Yb(SiNi2)2_relaxed.cif,-0.0006513223,-1.424728092757282e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb(SiNi2)2_relaxed.cif,-0.61853397,Yb(SiNi2)2,4.285714285714286,1.4846149779161808
DiffCSP-gen,formula_Zn2GaCl7_relaxed.cif,1.0002269,-0.2388068529395729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2GaCl7_relaxed.cif,-1.5691323,Zn2GaCl7,2.4,1.1135528725660044
DiffCSP-gen,formula_ZrBeSnSe2_relaxed.cif,0.0012865029,-1.3539904075085212,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrBeSnSe2_relaxed.cif,-0.9450933,ZrBeSnSe2,2.6,0.8
DiffCSP-gen,formula_ZrZnCrCu_relaxed.cif,-0.00022722036,-1.10429089690742,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrZnCrCu_relaxed.cif,0.11587927,ZrZnCrCu,8.0,0.0
DiffCSP-gen,formula_ZnInGaS4_relaxed.cif,0.99895716,-0.0737541237836412,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnInGaS4_relaxed.cif,-1.0289701,ZnInGaS4,3.4285714285714284,1.3997084244475304
DiffCSP-gen,formula_ZrAl8Cu6NiPN_relaxed.cif,0.0009029731,-1.546992492863397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAl8Cu6NiPN_relaxed.cif,-0.43682972,ZrAl8Cu6NiPN,6.222222222222222,3.440858348267116
DiffCSP-gen,formula_YbDyInAg_relaxed.cif,-0.0008654669,-6.951608146835726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbDyInAg_relaxed.cif,-0.43759027,YbDyInAg,8.0,0.0
DiffCSP-gen,formula_W2O5_relaxed.cif,0.999578,-0.3624091253526597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_W2O5_relaxed.cif,-1.8973013,W2O5,2.2857142857142856,1.1605769149479943
DiffCSP-gen,formula_Y6CoBi2_relaxed.cif,-0.0012451522,-8.08422612578757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y6CoBi2_relaxed.cif,-0.5244336,Y6CoBi2,6.333333333333333,3.197221015541813
DiffCSP-gen,formula_WO2_relaxed.cif,0.00015595183,-1.431276748483398e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_WO2_relaxed.cif,-1.844343,WO2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_YZnGe_relaxed.cif,-0.0011077598,-1.4808710845243501e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZnGe_relaxed.cif,-0.6674063,YZnGe,6.0,4.242640687119285
DiffCSP-gen,formula_ZnCrGa2(CuO3)4_relaxed.cif,0.00014929101,-0.0395450724026293,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCrGa2(CuO3)4_relaxed.cif,-1.4670483,ZnCrGa2(CuO3)4,3.65,1.0136567466356647
DiffCSP-gen,formula_ZrTlSe2_relaxed.cif,0.002411969,-0.3172219062467926,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTlSe2_relaxed.cif,-1.1911573,ZrTlSe2,4.5,1.5
DiffCSP-gen,formula_ZnBAsHOF7_relaxed.cif,1.0020094,-1.1929449221493535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnBAsHOF7_relaxed.cif,-2.5711586,ZnBAsHOF7,1.6666666666666667,1.178511301977579
DiffCSP-gen,formula_YB7Pd4_relaxed.cif,-0.001342807,-0.3656293561803393,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YB7Pd4_relaxed.cif,-0.36530828,YB7Pd4,3.6666666666666665,1.3123346456686351
DiffCSP-gen,formula_Zr2OF7_relaxed.cif,1.0023377,-0.7195779565494592,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2OF7_relaxed.cif,-3.8013256,Zr2OF7,3.4,2.33238075793812
DiffCSP-gen,formula_YBiAu_relaxed.cif,-0.0012533963,-0.6822105241213883,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YBiAu_relaxed.cif,-0.8048574,YBiAu,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_YAl2GaNi2_relaxed.cif,-0.0018037483,-1.772015609878695e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAl2GaNi2_relaxed.cif,-0.6542595,YAl2GaNi2,9.0,4.123105625617661
DiffCSP-gen,formula_VOF_relaxed.cif,0.99969316,-0.279929149697956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VOF_relaxed.cif,-2.776871,VOF,3.4166666666666665,0.9537935951882998
DiffCSP-gen,formula_YAl3_relaxed.cif,0.0006137118,-1.2361745306728458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAl3_relaxed.cif,-0.45739585,YAl3,7.5,2.598076211353316
DiffCSP-gen,formula_V3Pd_relaxed.cif,-4.568696e-05,-8.56461817300509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Pd_relaxed.cif,-0.14976507,V3Pd,8.0,0.0
DiffCSP-gen,formula_YMg_relaxed.cif,-0.000873588,-1.2106225488090733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMg_relaxed.cif,-0.09532524,YMg,8.0,0.0
DiffCSP-gen,formula_YZnCuGe2_relaxed.cif,-0.00051466003,-0.4687603748778493,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZnCuGe2_relaxed.cif,-0.47376904,YZnCuGe2,4.4,0.7999999999999999
DiffCSP-gen,formula_ZrO2_relaxed.cif,1.0005873,-1.3492145049572326,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrO2_relaxed.cif,-3.7392545,ZrO2,2.6666666666666665,0.9428090415820635
DiffCSP-gen,formula_WO3_relaxed.cif,0.9980507,-1.6427029925337844,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_WO3_relaxed.cif,-2.1531901,WO3,3.0,1.7320508075688772
DiffCSP-gen,formula_YbAlIr2_relaxed.cif,-3.9231032e-05,-2.523691922304533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAlIr2_relaxed.cif,-0.6402238,YbAlIr2,8.0,0.0
DiffCSP-gen,formula_YbGaPd2_relaxed.cif,-0.00069952384,-0.8372013618281028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGaPd2_relaxed.cif,-0.8305001,YbGaPd2,8.0,0.0
DiffCSP-gen,formula_YBP5Pd10C_relaxed.cif,0.0002848208,-0.284324429156449,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YBP5Pd10C_relaxed.cif,-0.4251286,YBP5Pd10C,3.7777777777777777,2.8781852993308044
DiffCSP-gen,formula_VFeBi5O11_relaxed.cif,0.9997246,-0.5332876902670011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VFeBi5O11_relaxed.cif,-1.7626264,VFeBi5O11,2.388888888888889,1.37997137204158
DiffCSP-gen,formula_YAsPd_relaxed.cif,-0.0009518787,-2.26216356610715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAsPd_relaxed.cif,-1.1485914,YAsPd,10.0,1.4142135623730951
DiffCSP-gen,formula_Zn2Sn(GeS4)2_relaxed.cif,0.99928606,-0.7281287040833575,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2Sn(GeS4)2_relaxed.cif,-0.8259665,Zn2Sn(GeS4)2,2.5384615384615383,1.0088366960464616
DiffCSP-gen,formula_YbAl5VB3MoPt5_relaxed.cif,-0.00043411553,-1.1274754156260176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAl5VB3MoPt5_relaxed.cif,-0.72905695,YbAl5VB3MoPt5,3.75,2.25
DiffCSP-gen,formula_YbHg2_relaxed.cif,-0.00051432475,-4.884485065705738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbHg2_relaxed.cif,-0.50527716,YbHg2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_VCrCoPS6_relaxed.cif,-1.7851591e-05,-0.3803438202145024,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCrCoPS6_relaxed.cif,-0.92152965,VCrCoPS6,3.1,1.2206555615733703
DiffCSP-gen,formula_VTcMo2_relaxed.cif,-0.00048075244,-6.994379852647738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VTcMo2_relaxed.cif,-0.17390722,VTcMo2,8.0,0.0
DiffCSP-gen,formula_Zr2CuMoO7_relaxed.cif,0.9991214,-0.2984408812574607,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2CuMoO7_relaxed.cif,-2.7553613,Zr2CuMoO7,3.909090909090909,1.5640591394622958
DiffCSP-gen,formula_YInGe_relaxed.cif,0.0010688454,-0.3952102126112155,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YInGe_relaxed.cif,-0.59076273,YInGe,3.3333333333333335,0.4714045207910317
DiffCSP-gen,formula_VPbS_relaxed.cif,-0.00025516748,-0.385021880795702,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VPbS_relaxed.cif,-0.6633681,VPbS,5.0,2.8284271247461903
DiffCSP-gen,formula_ZrCuSn6Au5_relaxed.cif,0.0010377355,-0.0446648231623513,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCuSn6Au5_relaxed.cif,-0.3162515,ZrCuSn6Au5,5.615384615384615,1.6888075692384732
DiffCSP-gen,formula_YbPrMgZn_relaxed.cif,-0.00017743558,-7.743990640652171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbPrMgZn_relaxed.cif,-0.19522566,YbPrMgZn,8.0,0.0
DiffCSP-gen,formula_Y2ClO2_relaxed.cif,1.0000087,-1.98176236347066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2ClO2_relaxed.cif,-3.6027641,Y2ClO2,5.4,2.8000000000000003
DiffCSP-gen,formula_ZnSi4O9_relaxed.cif,0.99892735,-1.6421842615241102,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnSi4O9_relaxed.cif,-2.878531,ZnSi4O9,2.4285714285714284,1.0497813183356477
DiffCSP-gen,formula_YTh_relaxed.cif,-0.00055406615,-8.085509509410302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTh_relaxed.cif,-0.0142278075,YTh,12.0,0.0
DiffCSP-gen,formula_ZrTaMn2_relaxed.cif,-0.00042828918,-3.536716914009525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTaMn2_relaxed.cif,-0.12854822,ZrTaMn2,8.0,0.0
DiffCSP-gen,formula_Yb3Al4O11_relaxed.cif,1.0000253,-0.4468296721851397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb3Al4O11_relaxed.cif,-2.9965062,Yb3Al4O11,3.0555555555555554,1.6823337699696357
DiffCSP-gen,formula_ZrAl2In_relaxed.cif,0.00010679662,-0.972092110269916,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAl2In_relaxed.cif,-0.32402313,ZrAl2In,12.0,0.0
DiffCSP-gen,formula_YbAl4_relaxed.cif,-6.996095e-06,-9.707354266157056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAl4_relaxed.cif,-0.20913222,YbAl4,6.8,4.621688003316537
DiffCSP-gen,formula_ZrSnPd2_relaxed.cif,0.00033153594,-1.0539662273286545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrSnPd2_relaxed.cif,-0.76662755,ZrSnPd2,7.5,0.8660254037844386
DiffCSP-gen,formula_Y(WO3)2_relaxed.cif,0.00041741878,-1.7289641978895234,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y(WO3)2_relaxed.cif,-2.4202347,Y(WO3)2,3.111111111111111,0.9938079899999066
DiffCSP-gen,formula_UReO4_relaxed.cif,-0.0014878958,2.3647295783074884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UReO4_relaxed.cif,-2.5232785,UReO4,3.6666666666666665,1.699673171197595
DiffCSP-gen,formula_ZrNb2Mo_relaxed.cif,0.0020882227,-4.6994926453644934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNb2Mo_relaxed.cif,-0.043262646,ZrNb2Mo,8.0,0.0
DiffCSP-gen,formula_Y7RuBr10_relaxed.cif,1.0011204,-0.0148429003576025,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y7RuBr10_relaxed.cif,-1.7967935,Y7RuBr10,3.388888888888889,1.5683993570547894
DiffCSP-gen,formula_YCoGe5_relaxed.cif,-0.000686083,-0.1500997550238585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCoGe5_relaxed.cif,-0.37855673,YCoGe5,3.142857142857143,2.2946254863155726
DiffCSP-gen,formula_Zn3Sn7_relaxed.cif,-0.0013257973,-0.4031231700557968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3Sn7_relaxed.cif,-0.005378291,Zn3Sn7,3.6,1.7435595774162693
DiffCSP-gen,formula_YMgTlSb_relaxed.cif,-0.00044383854,-0.1194099097808956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMgTlSb_relaxed.cif,-0.5021341,YMgTlSb,12.0,0.0
DiffCSP-gen,formula_Zr2TaFe2O9_relaxed.cif,1.0006659,-1.1063653274271563,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2TaFe2O9_relaxed.cif,-3.0047235,Zr2TaFe2O9,3.0,1.4142135623730951
DiffCSP-gen,formula_Zr2CoGe4_relaxed.cif,0.00036811456,-0.1757068229074924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2CoGe4_relaxed.cif,-0.5645251,Zr2CoGe4,5.142857142857143,4.61143211187685
DiffCSP-gen,formula_V2Cd5AgO10_relaxed.cif,0.99856496,-0.0591699161262003,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2Cd5AgO10_relaxed.cif,-1.7147348,V2Cd5AgO10,2.5555555555555554,1.6740576859243737
DiffCSP-gen,formula_YbAgGe_relaxed.cif,0.0010116175,-4.2153257633025566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAgGe_relaxed.cif,-0.5436422,YbAgGe,6.333333333333333,4.027681991198191
DiffCSP-gen,formula_V4SnN8O_relaxed.cif,0.99911547,-0.3665206981964365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4SnN8O_relaxed.cif,-0.37437654,V4SnN8O,2.2142857142857144,1.1450871101343856
DiffCSP-gen,formula_ZrSc6I12N_relaxed.cif,0.9984398,-0.0110287214327848,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrSc6I12N_relaxed.cif,-1.4084586,ZrSc6I12N,2.55,1.2835497652993437
DiffCSP-gen,formula_ZnHg_relaxed.cif,-0.0003067106,-1.1258972390500386,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnHg_relaxed.cif,0.08576842,ZnHg,2.0,0.0
DiffCSP-gen,formula_Yb(CoSi)2_relaxed.cif,0.00069919974,1.0448749620101104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb(CoSi)2_relaxed.cif,-0.64699733,Yb(CoSi)2,6.4,4.800000000000001
DiffCSP-gen,formula_Y2Al3B2Os_relaxed.cif,-0.0003691353,-0.240166153654869,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Al3B2Os_relaxed.cif,-0.56054544,Y2Al3B2Os,2.625,1.8666480653835098
DiffCSP-gen,formula_Zn2(NiSn)5_relaxed.cif,0.0005132854,-0.5613198363792129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2(NiSn)5_relaxed.cif,-0.14160424,Zn2(NiSn)5,6.5,2.598076211353316
DiffCSP-gen,formula_ZrCuP_relaxed.cif,0.0003412068,-1.452745534720759e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCuP_relaxed.cif,-0.8576479,ZrCuP,7.0,1.4142135623730951
DiffCSP-gen,formula_Y2CuSiAu2_relaxed.cif,-0.0003181994,-1.467825653299485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2CuSiAu2_relaxed.cif,-0.74003005,Y2CuSiAu2,6.0,4.242640687119285
DiffCSP-gen,formula_USi3Au_relaxed.cif,0.0018784888,-0.5666030030666128,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_USi3Au_relaxed.cif,-0.15464802,USi3Au,7.2,5.418486873657627
DiffCSP-gen,formula_V7O13_relaxed.cif,0.99864507,-0.2166955801531512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V7O13_relaxed.cif,-2.4036868,V7O13,2.25,1.1346805717910218
DiffCSP-gen,formula_ZnB2O5_relaxed.cif,0.99796224,-1.9235209816142564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnB2O5_relaxed.cif,-2.0808144,ZnB2O5,2.5,1.224744871391589
DiffCSP-gen,formula_ZrF3_relaxed.cif,0.9291737,-0.7527738010202405,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrF3_relaxed.cif,-3.855042,ZrF3,3.0,1.7320508075688772
DiffCSP-gen,formula_Y5Hg2Bi2O11_relaxed.cif,0.99965453,-1.3518865684664068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y5Hg2Bi2O11_relaxed.cif,-2.8819468,Y5Hg2Bi2O11,3.85,1.3518505834595773
DiffCSP-gen,formula_V4O5_relaxed.cif,0.9996561,-0.9520433404700124,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4O5_relaxed.cif,-2.2286716,V4O5,3.8333333333333335,1.118033988749895
DiffCSP-gen,formula_VC2SN2Cl7_relaxed.cif,1.0012186,-0.952628429646742,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VC2SN2Cl7_relaxed.cif,-0.774452,VC2SN2Cl7,1.3076923076923077,0.8213137116947163
DiffCSP-gen,formula_Zr2Tl3F13_relaxed.cif,1.0021956,-0.5831583529400631,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Tl3F13_relaxed.cif,-3.2035916,Zr2Tl3F13,2.2777777777777777,1.520436909267112
DiffCSP-gen,formula_V4O11_relaxed.cif,1.0009906,-1.067548207450133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4O11_relaxed.cif,-1.945241,V4O11,1.3333333333333333,0.47140452079103173
DiffCSP-gen,formula_YFe3N_relaxed.cif,-0.0010385402,-2.685310424931853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YFe3N_relaxed.cif,-0.44552395,YFe3N,4.8,3.919183588453085
DiffCSP-gen,formula_Zr6Ti4(SiNi)3_relaxed.cif,0.0002410151,-0.7388557459395001,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr6Ti4(SiNi)3_relaxed.cif,-0.5724588,Zr6Ti4(SiNi)3,3.375,1.5360257159305635
DiffCSP-gen,formula_ZrCu2_relaxed.cif,-8.1997365e-05,-6.242644756719994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCu2_relaxed.cif,-0.2289809,ZrCu2,6.333333333333333,0.4714045207910317
DiffCSP-gen,formula_YAlGe_relaxed.cif,-0.00046689063,-1.314699739559131e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAlGe_relaxed.cif,-0.6672025,YAlGe,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_V5O9_relaxed.cif,0.9990163,-0.1977163166639265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V5O9_relaxed.cif,-2.392564,V5O9,2.4285714285714284,1.4498416521560316
DiffCSP-gen,formula_Yb3Si4Au_relaxed.cif,0.0011058673,-0.0143637612249364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb3Si4Au_relaxed.cif,-0.61424935,Yb3Si4Au,5.4375,3.181366648156103
DiffCSP-gen,formula_Yb2EuZn(SbS4)2_relaxed.cif,0.00025380403,-0.6489439863403471,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2EuZn(SbS4)2_relaxed.cif,-1.4146012,Yb2EuZn(SbS4)2,4.142857142857143,1.8461211404742979
DiffCSP-gen,formula_YbZrNbCu_relaxed.cif,-0.000579115,-2.0106092568262146,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbZrNbCu_relaxed.cif,0.17754495,YbZrNbCu,8.0,0.0
DiffCSP-gen,formula_Yb4SnGe3Pt4_relaxed.cif,0.00034540147,-1.1237808892272247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb4SnGe3Pt4_relaxed.cif,-1.0088661,Yb4SnGe3Pt4,5.75,3.960744879438715
DiffCSP-gen,formula_V2SeI10_relaxed.cif,0.9980428,-0.1123674953221023,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2SeI10_relaxed.cif,-0.70032036,V2SeI10,1.3076923076923077,1.0658774200423862
DiffCSP-gen,formula_ZrCu4(BiSe4)3_relaxed.cif,0.9990983,-0.235064173220082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCu4(BiSe4)3_relaxed.cif,-0.45631868,ZrCu4(BiSe4)3,3.15,1.4239030865898141
DiffCSP-gen,formula_V4Bi3O11_relaxed.cif,0.9980954,-1.0887159329572695,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4Bi3O11_relaxed.cif,-2.0342348,V4Bi3O11,2.7222222222222223,1.3252067157640628
DiffCSP-gen,formula_ZrNi3GeH_relaxed.cif,-0.00054840744,-0.018189008576327,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNi3GeH_relaxed.cif,-0.46945813,ZrNi3GeH,3.0,2.798809270624444
DiffCSP-gen,formula_YbNi2_relaxed.cif,-0.0012147725,-6.192156660292294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNi2_relaxed.cif,-0.28888223,YbNi2,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_ZrSe2_relaxed.cif,1.0013424,-9.137780394535657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrSe2_relaxed.cif,-1.5670401,ZrSe2,4.666666666666667,1.699673171197595
DiffCSP-gen,formula_ZnGa(HgS2)2_relaxed.cif,1.0005708,-2.735908137650624,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnGa(HgS2)2_relaxed.cif,-0.8160602,ZnGa(HgS2)2,3.0,1.0
DiffCSP-gen,formula_ZnInGa4CuGeS8_relaxed.cif,1.0007279,-1.1372386122340454,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnInGa4CuGeS8_relaxed.cif,-0.86787796,ZnInGa4CuGeS8,3.25,0.82915619758885
DiffCSP-gen,formula_V3TeH4ClO11_relaxed.cif,0.9990996,-0.8434928624099133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3TeH4ClO11_relaxed.cif,-1.8610072,V3TeH4ClO11,1.5,0.7416198487095663
DiffCSP-gen,formula_YTlS2_relaxed.cif,1.0007124,-1.202462733812641e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTlS2_relaxed.cif,-1.8169186,YTlS2,4.5,1.5
DiffCSP-gen,formula_V3H2O9_relaxed.cif,0.99923265,-2.7488433565733805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3H2O9_relaxed.cif,-1.9946905,V3H2O9,1.4285714285714286,0.4948716593053935
DiffCSP-gen,formula_ZrZn2GaGe2BiTe12Pb_relaxed.cif,0.030317202,-0.7586696443113052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrZn2GaGe2BiTe12Pb_relaxed.cif,-0.56920606,ZrZn2GaGe2BiTe12Pb,3.3,1.1
DiffCSP-gen,formula_Y3FeNiSb7_relaxed.cif,-0.0018865839,-0.0338274677433841,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3FeNiSb7_relaxed.cif,-0.712358,Y3FeNiSb7,6.083333333333333,3.751851394830143
DiffCSP-gen,formula_Y7ZnPd5_relaxed.cif,-0.0004708618,-0.4222958116032707,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y7ZnPd5_relaxed.cif,-0.75959826,Y7ZnPd5,5.923076923076923,2.813744793564905
DiffCSP-gen,formula_VCr3O8_relaxed.cif,-0.008310918,-0.1811789827406579,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCr3O8_relaxed.cif,-2.1632938,VCr3O8,3.5,1.6583123951777
DiffCSP-gen,formula_YCu2Sn5S8_relaxed.cif,0.3695155,-0.993492249148147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCu2Sn5S8_relaxed.cif,-0.88977385,YCu2Sn5S8,3.4375,1.4563975247163805
DiffCSP-gen,formula_Y3AlSi3Pt7_relaxed.cif,-0.0006971061,-0.0147477265780848,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3AlSi3Pt7_relaxed.cif,-1.1518338,Y3AlSi3Pt7,5.857142857142857,3.700523956282462
DiffCSP-gen,formula_YCoNi6_relaxed.cif,0.0006267056,-1.4580031832945538e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCoNi6_relaxed.cif,-0.09108384,YCoNi6,10.0,2.0
DiffCSP-gen,formula_Y4SiGe7_relaxed.cif,-0.00018696487,-2.004488309816317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y4SiGe7_relaxed.cif,-0.6051027,Y4SiGe7,4.666666666666667,2.357022603955158
DiffCSP-gen,formula_YGaCo2_relaxed.cif,-0.0010297373,-1.88340298692282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YGaCo2_relaxed.cif,-0.17647693,YGaCo2,8.0,0.0
DiffCSP-gen,formula_V2HgTe(PO5)2_relaxed.cif,0.9998002,-0.6206227352641523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2HgTe(PO5)2_relaxed.cif,-2.2452683,V2HgTe(PO5)2,2.0,1.118033988749895
DiffCSP-gen,formula_YbH2BrCl_relaxed.cif,0.9995738,-11.429706792420534,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbH2BrCl_relaxed.cif,-1.1650335,YbH2BrCl,2.0,0.0
DiffCSP-gen,formula_YZnAgGe2_relaxed.cif,-0.0009015575,-0.0943514053400507,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZnAgGe2_relaxed.cif,-0.46055812,YZnAgGe2,4.4,0.7999999999999999
DiffCSP-gen,formula_YTlIn2_relaxed.cif,0.0007301532,-7.77476561744083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTlIn2_relaxed.cif,-0.36602396,YTlIn2,12.0,0.0
DiffCSP-gen,formula_ZnGa2CuS4_relaxed.cif,0.99745035,-1.838363091367697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnGa2CuS4_relaxed.cif,-0.92992485,ZnGa2CuS4,3.5,0.5
DiffCSP-gen,formula_Zr8Si4B_relaxed.cif,0.0013969541,-0.0593961039326921,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr8Si4B_relaxed.cif,-0.7663909,Zr8Si4B,3.3076923076923075,2.089704262647096
DiffCSP-gen,formula_V2SnGe3(O5F2)2_relaxed.cif,1.0014299,-0.7278975939687354,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2SnGe3(O5F2)2_relaxed.cif,-2.2885976,V2SnGe3(O5F2)2,2.2,1.2083045973594573
DiffCSP-gen,formula_ZrU2NbSnGe2Au_relaxed.cif,0.00095167756,-0.0768497465896147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrU2NbSnGe2Au_relaxed.cif,-0.38166195,ZrU2NbSnGe2Au,6.5,1.6583123951777
DiffCSP-gen,formula_ZrGa_relaxed.cif,4.987046e-05,-1.4961971472493267,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGa_relaxed.cif,-0.62092835,ZrGa,12.0,0.0
DiffCSP-gen,formula_Zn2CdPb_relaxed.cif,-0.0031962544,-1.1327770251112244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2CdPb_relaxed.cif,0.028967783,Zn2CdPb,8.0,0.0
DiffCSP-gen,formula_ZrMn2(NiSn)3_relaxed.cif,3.9357692e-05,-1.287753790561395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrMn2(NiSn)3_relaxed.cif,-0.22541085,ZrMn2(NiSn)3,6.222222222222222,3.1544599036840864
DiffCSP-gen,formula_YPbCl8_relaxed.cif,1.0010628,-1.2425653606693565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YPbCl8_relaxed.cif,-1.8137311,YPbCl8,2.4,1.8547236990991407
DiffCSP-gen,formula_Zn(HO)2_relaxed.cif,0.9981586,-1.3774388141466482e-06,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn(HO)2_relaxed.cif,-1.4973263,Zn(HO)2,2.0,2.0
DiffCSP-gen,formula_Zn13Ag(MoAs)2_relaxed.cif,0.0001754947,-0.4261911535969616,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn13Ag(MoAs)2_relaxed.cif,-0.061958335,Zn13Ag(MoAs)2,6.777777777777778,2.779999111821512
DiffCSP-gen,formula_ZnCr2Ga14Fe_relaxed.cif,-1.1540949e-05,-0.0783479246033045,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCr2Ga14Fe_relaxed.cif,-0.054277375,ZnCr2Ga14Fe,5.722222222222222,1.8798804795209592
DiffCSP-gen,formula_Y2ZnRu_relaxed.cif,-0.00039051473,-1.1068047046129117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2ZnRu_relaxed.cif,-0.3650102,Y2ZnRu,8.0,0.0
DiffCSP-gen,formula_Yb3In5Cu2_relaxed.cif,-0.0009862594,-0.4268361423326137,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb3In5Cu2_relaxed.cif,-0.35295194,Yb3In5Cu2,4.4,2.3748684174075834
DiffCSP-gen,formula_UO2_relaxed.cif,-0.00062487274,-8.379172842763679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UO2_relaxed.cif,-3.7421384,UO2,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_Zr2SnGePt8_relaxed.cif,0.00017112494,-0.0356702880044229,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2SnGePt8_relaxed.cif,-0.7948016,Zr2SnGePt8,8.25,2.947456530637899
DiffCSP-gen,formula_Zr2Si_relaxed.cif,0.0018375218,-8.987960696358057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Si_relaxed.cif,-0.781463,Zr2Si,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_YbNdMgHg_relaxed.cif,3.440678e-05,-6.57696267673306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNdMgHg_relaxed.cif,-0.3456802,YbNdMgHg,8.0,0.0
DiffCSP-gen,formula_YbAg_relaxed.cif,-0.0009309165,-6.046183383083763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAg_relaxed.cif,-0.43176448,YbAg,8.0,0.0
DiffCSP-gen,formula_ZnSn3(BrO)4_relaxed.cif,0.9982723,-5.579922881043965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnSn3(BrO)4_relaxed.cif,-1.5371807,ZnSn3(BrO)4,2.8333333333333335,1.2133516482134197
DiffCSP-gen,formula_YGeO3_relaxed.cif,1.000685,-0.1870901982088054,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YGeO3_relaxed.cif,-2.9330142,YGeO3,2.4,1.5937377450509227
DiffCSP-gen,formula_YEr(TiGe)2_relaxed.cif,-0.00046207383,-3.821172371046127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YEr(TiGe)2_relaxed.cif,-0.7173283,YEr(TiGe)2,7.0,1.4142135623730951
DiffCSP-gen,formula_Yb2CoAs2_relaxed.cif,-0.00051990524,-0.0206996144783769,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2CoAs2_relaxed.cif,-0.94544554,Yb2CoAs2,5.2,2.1354156504062622
DiffCSP-gen,formula_YbNd2Ni17_relaxed.cif,-0.00052429363,-0.5449082924455428,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNd2Ni17_relaxed.cif,-0.19793296,YbNd2Ni17,6.8,1.9390719429665317
DiffCSP-gen,formula_Zn3Fe(NiO2)4_relaxed.cif,0.9838115,-4.881019880071653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3Fe(NiO2)4_relaxed.cif,-1.2914313,Zn3Fe(NiO2)4,6.0,0.0
DiffCSP-gen,formula_VCu4(OF4)2_relaxed.cif,0.0010478236,-0.1039162417236919,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCu4(OF4)2_relaxed.cif,-1.9905585,VCu4(OF4)2,2.533333333333333,1.0873004286866728
DiffCSP-gen,formula_V3Cu4O7F_relaxed.cif,0.9994885,-0.7117907490729075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Cu4O7F_relaxed.cif,-1.7862558,V3Cu4O7F,2.7333333333333334,1.0624918300339485
DiffCSP-gen,formula_YbAl2_relaxed.cif,-0.00023849308,-1.254226404840529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAl2_relaxed.cif,-0.26988485,YbAl2,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_VFe2Co(CCl7)2_relaxed.cif,1.0007778,-0.0496082677389693,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VFe2Co(CCl7)2_relaxed.cif,-0.991801,VFe2Co(CCl7)2,1.3,0.9000000000000001
DiffCSP-gen,formula_ZnGaCuSe4_relaxed.cif,0.9967334,-0.6061031469802918,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnGaCuSe4_relaxed.cif,-0.6077634,ZnGaCuSe4,3.4285714285714284,0.49487165930539345
DiffCSP-gen,formula_YLu3_relaxed.cif,-0.00035491586,-4.362455131368316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YLu3_relaxed.cif,0.0027217865,YLu3,12.0,0.0
DiffCSP-gen,formula_YbZn3Si_relaxed.cif,-0.0010028444,-1.0774177623173605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbZn3Si_relaxed.cif,-0.33665052,YbZn3Si,6.8,4.621688003316537
DiffCSP-gen,formula_Y2CuSn2Au_relaxed.cif,2.0224601e-05,-6.446576628953623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2CuSn2Au_relaxed.cif,-0.726838,Y2CuSn2Au,5.5,1.5
DiffCSP-gen,formula_YbGePt_relaxed.cif,0.00010202825,-3.780019564038848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGePt_relaxed.cif,-1.0129544,YbGePt,6.0,4.242640687119285
DiffCSP-gen,formula_V2TeWO8_relaxed.cif,0.9998846,-0.9245947984313262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2TeWO8_relaxed.cif,-2.1196685,V2TeWO8,2.5,0.8660254037844386
DiffCSP-gen,formula_Yb4MgGe5_relaxed.cif,-0.00036438555,-6.541086287265956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb4MgGe5_relaxed.cif,-0.61763823,Yb4MgGe5,4.4,1.3564659966250536
DiffCSP-gen,formula_VGa2Re6B_relaxed.cif,-0.0011840537,-0.0407975436290412,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VGa2Re6B_relaxed.cif,-0.13426219,VGa2Re6B,4.2,2.2715633383201093
DiffCSP-gen,formula_Zr2ZnCd_relaxed.cif,-0.0005568154,-2.1510797206264386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2ZnCd_relaxed.cif,-0.19437617,Zr2ZnCd,12.0,0.0
DiffCSP-gen,formula_YbHo3(AsPt)4_relaxed.cif,-0.0008060038,-9.635687802047404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbHo3(AsPt)4_relaxed.cif,-1.2094831,YbHo3(AsPt)4,6.0,4.242640687119285
DiffCSP-gen,formula_ZnCrNi6_relaxed.cif,0.0013785139,-0.0321505123886059,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCrNi6_relaxed.cif,-0.072013035,ZnCrNi6,12.0,0.0
DiffCSP-gen,formula_Y2Al5Ga_relaxed.cif,0.00034625083,-0.0305975224137798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Al5Ga_relaxed.cif,-0.48736644,Y2Al5Ga,7.5,2.598076211353316
DiffCSP-gen,formula_Zn(PO2)4_relaxed.cif,0.9992392,-1.5224704712894752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn(PO2)4_relaxed.cif,-2.068359,Zn(PO2)4,1.6153846153846154,0.9230769230769231
DiffCSP-gen,formula_ZrF2_relaxed.cif,0.00028637052,-3.283884864256108,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrF2_relaxed.cif,-2.6820567,ZrF2,8.0,0.0
DiffCSP-gen,formula_YIn_relaxed.cif,-0.00042185932,-4.990300208679428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YIn_relaxed.cif,-0.48830593,YIn,8.0,0.0
DiffCSP-gen,formula_ZrCoCuGe13_relaxed.cif,-0.00032666326,-0.2953699901738116,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCoCuGe13_relaxed.cif,0.00974907,ZrCoCuGe13,4.6875,2.228192933746986
DiffCSP-gen,formula_YbGaAgAu_relaxed.cif,-0.001492694,-0.8058377559210328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGaAgAu_relaxed.cif,-0.5619323,YbGaAgAu,8.0,0.0
DiffCSP-gen,formula_Y8CdPd6Au_relaxed.cif,-0.00032866374,-0.4170255541968672,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y8CdPd6Au_relaxed.cif,-0.80043805,Y8CdPd6Au,5.6875,1.7929985359726315
DiffCSP-gen,formula_VAgPdS4_relaxed.cif,0.0011324584,-3.1827509541921546,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VAgPdS4_relaxed.cif,-0.8003938,VAgPdS4,4.571428571428571,1.2936264483053455
DiffCSP-gen,formula_Y2InAg_relaxed.cif,-0.00081502646,-4.163152015646332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2InAg_relaxed.cif,-0.4205981,Y2InAg,8.0,0.0
DiffCSP-gen,formula_Zr2Rh_relaxed.cif,-3.5256147e-05,-6.165058164580075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Rh_relaxed.cif,-0.57649946,Zr2Rh,8.0,0.0
DiffCSP-gen,formula_Zr6CoCuSi4_relaxed.cif,0.0007897988,-0.8711069657337447,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr6CoCuSi4_relaxed.cif,-0.7198471,Zr6CoCuSi4,3.75,2.5860201081971503
DiffCSP-gen,formula_Y2ZnGa_relaxed.cif,-0.0022201277,-9.712260079283208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2ZnGa_relaxed.cif,-0.5145589,Y2ZnGa,8.0,0.0
DiffCSP-gen,formula_YPaTlGa_relaxed.cif,-0.0005558878,-0.6182638106658813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YPaTlGa_relaxed.cif,-0.295528,YPaTlGa,12.0,0.0
DiffCSP-gen,formula_ZrSbPdPt_relaxed.cif,-0.00059403107,-1.0351978385846765,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrSbPdPt_relaxed.cif,-0.8160689,ZrSbPdPt,6.0,2.0
DiffCSP-gen,formula_ZrAlZnGaTeSeN2_relaxed.cif,0.99843335,-0.2573202278014613,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAlZnGaTeSeN2_relaxed.cif,-1.0657037,ZrAlZnGaTeSeN2,3.875,0.33071891388307384
DiffCSP-gen,formula_YHg9Te4_relaxed.cif,-0.0007247105,-0.2082814018728886,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YHg9Te4_relaxed.cif,-0.36210892,YHg9Te4,3.4285714285714284,1.498298354528788
DiffCSP-gen,formula_YbMgAu2_relaxed.cif,-8.4497035e-05,2.057929891907562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMgAu2_relaxed.cif,-0.7737341,YbMgAu2,8.0,0.0
DiffCSP-gen,formula_VCo11_relaxed.cif,-0.0024040006,7.031679284843924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCo11_relaxed.cif,-0.01517801,VCo11,12.0,0.0
DiffCSP-gen,formula_VCo_relaxed.cif,-0.001952976,-2.0473167886010666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCo_relaxed.cif,-0.13285545,VCo,8.0,0.0
DiffCSP-gen,formula_ZrNbGa2_relaxed.cif,0.0014656261,-1.802352160154276,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNbGa2_relaxed.cif,-0.49918237,ZrNbGa2,12.0,0.0
DiffCSP-gen,formula_ZrAlGaAu_relaxed.cif,0.00094585866,-0.1041776107522379,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAlGaAu_relaxed.cif,-0.55003965,ZrAlGaAu,6.75,3.5619517121937516
DiffCSP-gen,formula_Zr6FeSb2_relaxed.cif,0.00043280423,-0.3781457835025051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr6FeSb2_relaxed.cif,-0.5665914,Zr6FeSb2,6.333333333333333,3.197221015541813
DiffCSP-gen,formula_YbMgGe_relaxed.cif,-0.0010401756,-6.997370722389751e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMgGe_relaxed.cif,-0.5057454,YbMgGe,6.0,1.4142135623730951
DiffCSP-gen,formula_ZnPt7C_relaxed.cif,-0.0021380298,-0.3241317810144206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnPt7C_relaxed.cif,-0.0619834,ZnPt7C,7.444444444444445,4.716663394842472
DiffCSP-gen,formula_YAl4_relaxed.cif,0.00037700683,-1.8623851599869288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAl4_relaxed.cif,-0.35175148,YAl4,6.0,3.03315017762062
DiffCSP-gen,formula_YZnAu_relaxed.cif,-0.00086607784,-1.3948505168303502,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZnAu_relaxed.cif,-0.7091371,YZnAu,6.0,4.242640687119285
DiffCSP-gen,formula_YMg2Sc_relaxed.cif,-0.0009343922,-9.309339784539912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMg2Sc_relaxed.cif,-0.05384624,YMg2Sc,8.0,0.0
DiffCSP-gen,formula_YbGa_relaxed.cif,-0.00059893355,-5.244890138718648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGa_relaxed.cif,-0.4837302,YbGa,7.0,5.0
DiffCSP-gen,formula_V3O5F4_relaxed.cif,1.0006229,-0.6689507274487322,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3O5F4_relaxed.cif,-2.5399945,V3O5F4,1.75,0.82915619758885
DiffCSP-gen,formula_ZrC_relaxed.cif,-0.00090545043,1.1224344909923217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrC_relaxed.cif,-0.7134285,ZrC,6.0,0.0
DiffCSP-gen,formula_YbMgCdCuSnAs3_relaxed.cif,-0.0011649765,-0.0400996622795312,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMgCdCuSnAs3_relaxed.cif,-0.51595527,YbMgCdCuSnAs3,4.5,1.5
DiffCSP-gen,formula_VNi5B_relaxed.cif,-0.00028735027,5.791691243759417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VNi5B_relaxed.cif,-0.1563914,VNi5B,5.714285714285714,4.462999814803803
DiffCSP-gen,formula_YEr2Tm_relaxed.cif,-0.0008838028,-6.014814406138372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YEr2Tm_relaxed.cif,0.011418715,YEr2Tm,12.0,0.0
DiffCSP-gen,formula_VGa4Co7Mo_relaxed.cif,6.6075474e-05,-0.0502858387647349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VGa4Co7Mo_relaxed.cif,-0.24602096,VGa4Co7Mo,7.6923076923076925,0.7216024245882199
DiffCSP-gen,formula_Zr2TiMnCuSn2Pd_relaxed.cif,0.0005841702,-0.0600485642847893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2TiMnCuSn2Pd_relaxed.cif,-0.47581995,Zr2TiMnCuSn2Pd,4.5,2.6457513110645907
DiffCSP-gen,formula_YRh_relaxed.cif,-0.00089550763,-6.757195707031864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YRh_relaxed.cif,-0.8739158,YRh,8.0,0.0
DiffCSP-gen,formula_VCuO4_relaxed.cif,1.0004554,-4.55682408452432,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCuO4_relaxed.cif,-1.6157739,VCuO4,2.3333333333333335,1.1055415967851334
DiffCSP-gen,formula_YbBi13_relaxed.cif,-0.001082968,-7.119256647663025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbBi13_relaxed.cif,-0.12584528,YbBi13,5.857142857142857,2.5594961238812735
DiffCSP-gen,formula_YbNbRu2_relaxed.cif,-0.0008876771,-8.486592673436267e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNbRu2_relaxed.cif,-0.14776678,YbNbRu2,8.0,0.0
DiffCSP-gen,formula_ZnRh2Pb_relaxed.cif,-0.001679834,-6.595300561998059e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnRh2Pb_relaxed.cif,-0.22752132,ZnRh2Pb,8.0,0.0
DiffCSP-gen,formula_Zn3P2SeO10_relaxed.cif,0.9975307,-0.7895351883449968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3P2SeO10_relaxed.cif,-2.0845397,Zn3P2SeO10,2.0,1.3693063937629153
DiffCSP-gen,formula_ZnRe_relaxed.cif,-0.0021363497,-0.6277849292409403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnRe_relaxed.cif,0.08994222,ZnRe,8.0,0.0
DiffCSP-gen,formula_VGe4AsO14_relaxed.cif,1.0004942,-0.2968126949003839,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VGe4AsO14_relaxed.cif,-1.8285022,VGe4AsO14,2.55,1.2439855304624727
DiffCSP-gen,formula_Zr3NbO8_relaxed.cif,0.0009002127,-0.0945891404573027,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr3NbO8_relaxed.cif,-3.551899,Zr3NbO8,4.0,1.4142135623730951
DiffCSP-gen,formula_ZnIn3Se4_relaxed.cif,0.9988384,-0.1341117889735256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnIn3Se4_relaxed.cif,-0.6034197,ZnIn3Se4,3.1875,0.8816709987291178
DiffCSP-gen,formula_US2_relaxed.cif,-0.0012161173,-1.202506382228559e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_US2_relaxed.cif,-1.7100008,US2,6.666666666666667,2.0548046676563256
DiffCSP-gen,formula_YbPmAlCd_relaxed.cif,0.00027688593,-0.6265451586208827,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbPmAlCd_relaxed.cif,-0.2996592,YbPmAlCd,8.0,0.0
DiffCSP-gen,formula_Zr6UGaNi9As_relaxed.cif,0.000120960176,-0.0031766828688052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr6UGaNi9As_relaxed.cif,-0.51176596,Zr6UGaNi9As,5.611111111111111,1.4958791130929177
DiffCSP-gen,formula_VCr2AgO6_relaxed.cif,0.9980234,-0.5636806443557321,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCr2AgO6_relaxed.cif,-1.9742392,VCr2AgO6,4.0,1.4142135623730951
DiffCSP-gen,formula_Y7CuO12_relaxed.cif,1.0003382,-0.9201710543942668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y7CuO12_relaxed.cif,-3.5187247,Y7CuO12,3.75,1.4448183276799889
DiffCSP-gen,formula_VFeCuO5_relaxed.cif,0.0005591251,-0.392520638467716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VFeCuO5_relaxed.cif,-1.7648559,VFeCuO5,3.25,1.1989578808281798
DiffCSP-gen,formula_Zr2OsRh_relaxed.cif,-3.889948e-05,-1.182396638074225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2OsRh_relaxed.cif,-0.6924468,Zr2OsRh,8.0,0.0
DiffCSP-gen,formula_YbTaO4_relaxed.cif,0.9973215,-2.766583542352321e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbTaO4_relaxed.cif,-3.263981,YbTaO4,2.6666666666666665,2.6246692913372702
DiffCSP-gen,formula_ZnP_relaxed.cif,0.9988327,-8.418297900756633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnP_relaxed.cif,-0.1392631,ZnP,4.0,0.0
DiffCSP-gen,formula_V6O13F_relaxed.cif,1.0015025,-0.941740008853888,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V6O13F_relaxed.cif,-2.387907,V6O13F,1.9,1.1357816691600546
DiffCSP-gen,formula_VGa(AuCl8)2_relaxed.cif,0.9994582,-0.0372555207951898,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VGa(AuCl8)2_relaxed.cif,-1.121547,VGa(AuCl8)2,1.7,1.1874342087037917
DiffCSP-gen,formula_V2Cu(NiO4)2_relaxed.cif,1.0008332,-0.835489913465182,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2Cu(NiO4)2_relaxed.cif,-1.6524953,V2Cu(NiO4)2,2.8461538461538463,1.5112986695683461
DiffCSP-gen,formula_ZrNiRhAu_relaxed.cif,-0.00061929226,-2.668171303164398,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNiRhAu_relaxed.cif,-0.57263416,ZrNiRhAu,10.0,0.0
DiffCSP-gen,formula_YbHg_relaxed.cif,-0.0006718859,-6.109025095942962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbHg_relaxed.cif,-0.63844925,YbHg,8.0,0.0
DiffCSP-gen,formula_YErIrPd_relaxed.cif,0.00014073029,-3.7375673099513787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YErIrPd_relaxed.cif,-0.9236679,YErIrPd,8.0,0.0
DiffCSP-gen,formula_YFeB6_relaxed.cif,-0.00079665333,-0.2713587973524095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YFeB6_relaxed.cif,-0.3353897,YFeB6,6.0,4.636809247747852
DiffCSP-gen,formula_Zn3Si4Pt5_relaxed.cif,-0.00030051172,-0.3235262056282319,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3Si4Pt5_relaxed.cif,-0.5125091,Zn3Si4Pt5,4.75,1.8314384146529925
DiffCSP-gen,formula_V3O7_relaxed.cif,0.9981375,-1.2113290821984506,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3O7_relaxed.cif,-2.312447,V3O7,2.1,1.044030650891055
DiffCSP-gen,formula_YCo7P4_relaxed.cif,-0.00063244626,-0.0425658231095432,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCo7P4_relaxed.cif,-0.7331618,YCo7P4,5.0,2.6457513110645907
DiffCSP-gen,formula_Zr3In12Sn_relaxed.cif,-1.0542572e-06,-0.0206727417745848,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr3In12Sn_relaxed.cif,-0.18280056,Zr3In12Sn,9.75,2.25
DiffCSP-gen,formula_YbMnH3_relaxed.cif,0.0002882108,-2.613297441191747e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMnH3_relaxed.cif,-0.49828023,YbMnH3,4.8,3.919183588453085
DiffCSP-gen,formula_Zr2Ga5Ni6_relaxed.cif,-0.00031283498,-0.0269286368949407,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Ga5Ni6_relaxed.cif,-0.526407,Zr2Ga5Ni6,6.0,2.660248687044705
DiffCSP-gen,formula_YbHoTl2_relaxed.cif,-0.0005912185,2.6600870554378418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbHoTl2_relaxed.cif,-0.37606025,YbHoTl2,8.0,0.0
DiffCSP-gen,formula_YGa5Cu6_relaxed.cif,-0.0007589981,-0.3604315292875855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YGa5Cu6_relaxed.cif,-0.25974125,YGa5Cu6,6.833333333333333,2.8528737947706153
DiffCSP-gen,formula_VAs_relaxed.cif,-0.00060432404,-1.750172880420511e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VAs_relaxed.cif,-0.4510544,VAs,8.0,1.0
DiffCSP-gen,formula_UTe2_relaxed.cif,7.188693e-05,-0.3976708447407237,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UTe2_relaxed.cif,-1.013557,UTe2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_ZrFe14SnP_relaxed.cif,-0.00032049417,-0.0084854618063598,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrFe14SnP_relaxed.cif,-0.044784606,ZrFe14SnP,6.0,1.9402850002906638
DiffCSP-gen,formula_YbTl2Ga_relaxed.cif,-0.0012756921,-0.5226050650467546,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbTl2Ga_relaxed.cif,-0.29624462,YbTl2Ga,8.0,0.0
DiffCSP-gen,formula_ZnCu4(Ni2Ge3)2_relaxed.cif,-0.0003745444,-0.0672201406943471,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCu4(Ni2Ge3)2_relaxed.cif,-0.06335279,ZnCu4(Ni2Ge3)2,7.066666666666666,1.569146972791976
DiffCSP-gen,formula_Yb_relaxed.cif,-0.0014013238,-2.2531455351067745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb_relaxed.cif,0.013430402,Yb,8.0,0.0
DiffCSP-gen,formula_YbIn2_relaxed.cif,-0.0010713562,-0.1099961400599536,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbIn2_relaxed.cif,-0.44827837,YbIn2,6.666666666666667,0.4714045207910317
DiffCSP-gen,formula_YCd3_relaxed.cif,-0.0019026883,-0.4615128652413426,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCd3_relaxed.cif,-0.3160475,YCd3,8.0,0.0
DiffCSP-gen,formula_ZrGeN2_relaxed.cif,0.0016201772,-9.217271369457398,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGeN2_relaxed.cif,-0.6450765,ZrGeN2,6.0,0.0
DiffCSP-gen,formula_YCrB4W_relaxed.cif,-0.0010647774,-0.109500313160773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCrB4W_relaxed.cif,-0.5987786,YCrB4W,4.714285714285714,3.5742845723419436
DiffCSP-gen,formula_ZrNi5_relaxed.cif,0.00011024997,-1.3497798357444128,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNi5_relaxed.cif,-0.33228788,ZrNi5,7.0,1.0
DiffCSP-gen,formula_ZrNbTeW2Se7_relaxed.cif,-0.006027136,-1.181727625873833,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNbTeW2Se7_relaxed.cif,-1.0570623,ZrNbTeW2Se7,4.0,1.4142135623730951
DiffCSP-gen,formula_VCoO4_relaxed.cif,0.99797046,-3.749378176436997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCoO4_relaxed.cif,-1.7442062,VCoO4,3.0,1.7320508075688772
DiffCSP-gen,formula_ZnFe_relaxed.cif,-0.0016459227,-6.427493258620358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnFe_relaxed.cif,0.039644137,ZnFe,12.0,0.0
DiffCSP-gen,formula_US_relaxed.cif,-0.0014598072,-8.252298954017929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_US_relaxed.cif,-1.6788417,US,6.0,0.0
DiffCSP-gen,formula_ZnCoO2_relaxed.cif,0.9987323,-0.1806869575002694,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCoO2_relaxed.cif,-1.5349162,ZnCoO2,4.0,0.0
DiffCSP-gen,formula_YCuPb_relaxed.cif,-0.00016498193,-0.0278428114758964,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCuPb_relaxed.cif,-0.39646864,YCuPb,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_Yb2P_relaxed.cif,-0.0005128756,-3.980798586567757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2P_relaxed.cif,-1.1069772,Yb2P,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Zr6Sn2Pt_relaxed.cif,0.0008991435,-1.1026918226760762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr6Sn2Pt_relaxed.cif,-0.64000714,Zr6Sn2Pt,5.666666666666667,2.748737083745107
DiffCSP-gen,formula_Y2Al10FeCu3_relaxed.cif,0.00021598488,-1.10541785205597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Al10FeCu3_relaxed.cif,-0.37706244,Y2Al10FeCu3,4.3125,2.0530084632071053
DiffCSP-gen,formula_ZnGeP2_relaxed.cif,0.9973446,-0.410291406127038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnGeP2_relaxed.cif,-0.15865374,ZnGeP2,4.0,0.0
DiffCSP-gen,formula_Zr5Cd3_relaxed.cif,-0.0005385615,-0.0201826850876897,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr5Cd3_relaxed.cif,-0.06255547,Zr5Cd3,12.0,0.0
DiffCSP-gen,formula_YbNiGe_relaxed.cif,-0.00040385127,-1.095923068215947e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbNiGe_relaxed.cif,-0.6399239,YbNiGe,7.0,1.1547005383792515
DiffCSP-gen,formula_Yb4Al4Ge7_relaxed.cif,0.0010491386,-0.0433549955109634,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb4Al4Ge7_relaxed.cif,-0.45253682,Yb4Al4Ge7,5.0,2.250925735484551
DiffCSP-gen,formula_V3Ir_relaxed.cif,-0.0014236905,-1.1062506739972397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Ir_relaxed.cif,-0.40501207,V3Ir,8.0,0.0
DiffCSP-gen,formula_V2SiB3WC3_relaxed.cif,0.0010685511,-1.6964017052090958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2SiB3WC3_relaxed.cif,-0.22297108,V2SiB3WC3,5.5,2.8722813232690143
DiffCSP-gen,formula_YSiAg_relaxed.cif,0.00029099733,-3.598643415852114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YSiAg_relaxed.cif,-0.59886926,YSiAg,6.0,4.242640687119285
DiffCSP-gen,formula_Zr3In5_relaxed.cif,-5.453825e-05,-0.0579989386669811,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr3In5_relaxed.cif,-0.27776855,Zr3In5,12.0,0.0
DiffCSP-gen,formula_Zr2Ag_relaxed.cif,0.00046030432,-7.433448651672968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Ag_relaxed.cif,-0.056941018,Zr2Ag,12.0,0.0
DiffCSP-gen,formula_VCrC_relaxed.cif,-0.0019086227,-0.1081318999594113,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCrC_relaxed.cif,-0.31536365,VCrC,4.0,1.4142135623730951
DiffCSP-gen,formula_YZn4In_relaxed.cif,-0.0011561736,-0.1223953304979909,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZn4In_relaxed.cif,-0.3120941,YZn4In,5.666666666666667,1.3743685418725535
DiffCSP-gen,formula_ZrBr2_relaxed.cif,0.0014621727,-2.562280947221103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrBr2_relaxed.cif,-1.3259168,ZrBr2,4.0,1.4142135623730951
DiffCSP-gen,formula_ZnSbS2_relaxed.cif,0.9953623,-2.883727378424364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnSbS2_relaxed.cif,-0.8118489,ZnSbS2,2.25,0.82915619758885
DiffCSP-gen,formula_Y3MgSb2_relaxed.cif,-0.0017340407,-8.259992369710618e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3MgSb2_relaxed.cif,-0.92729497,Y3MgSb2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_USbTe_relaxed.cif,-0.0009046793,-8.19739581075627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_USbTe_relaxed.cif,-0.56651425,USbTe,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_V3O3F5_relaxed.cif,1.0010674,-0.5929568519929082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3O3F5_relaxed.cif,-2.7804015,V3O3F5,1.8181818181818181,0.9359663764533637
DiffCSP-gen,formula_ZnC2O5_relaxed.cif,0.9984304,-1.2799534225002476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnC2O5_relaxed.cif,-1.7667626,ZnC2O5,1.75,0.9682458365518543
DiffCSP-gen,formula_ZrSiCNO2_relaxed.cif,0.999809,-1.0663730058741654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrSiCNO2_relaxed.cif,-1.4171243,ZrSiCNO2,1.8333333333333333,1.21335164821342
DiffCSP-gen,formula_ZrFeSnRh_relaxed.cif,-0.00014582276,-7.38841090184319e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrFeSnRh_relaxed.cif,-0.46707883,ZrFeSnRh,8.0,0.0
DiffCSP-gen,formula_V2S3_relaxed.cif,-0.0022910237,-9.80579462881523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2S3_relaxed.cif,-1.3345182,V2S3,4.8,0.9797958971132713
DiffCSP-gen,formula_UNb2Al2FeCu6_relaxed.cif,-0.00037889555,-0.0118131116008993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UNb2Al2FeCu6_relaxed.cif,-0.14606598,UNb2Al2FeCu6,6.833333333333333,3.104656001699526
DiffCSP-gen,formula_ZrInH_relaxed.cif,-0.0010258704,-14.54108447320077,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrInH_relaxed.cif,-0.48982567,ZrInH,2.0,0.0
DiffCSP-gen,formula_YbGa4CuNi9_relaxed.cif,-0.0004780963,-8.450334945399303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGa4CuNi9_relaxed.cif,-0.3309381,YbGa4CuNi9,6.266666666666667,2.14372469210847
DiffCSP-gen,formula_YSbI4_relaxed.cif,1.0003647,-2.2295727531784664,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YSbI4_relaxed.cif,-1.1782552,YSbI4,3.3333333333333335,1.3743685418725538
DiffCSP-gen,formula_YMgCdPt_relaxed.cif,-0.00051648915,-6.297867655656224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YMgCdPt_relaxed.cif,-0.67454875,YMgCdPt,8.0,0.0
DiffCSP-gen,formula_Zn6RePd_relaxed.cif,-0.0010706522,-0.0409660565790553,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn6RePd_relaxed.cif,-0.10474836,Zn6RePd,11.5,0.8660254037844386
DiffCSP-gen,formula_ZrNbPd2_relaxed.cif,0.0006763786,-3.843434511946629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNbPd2_relaxed.cif,-0.4748452,ZrNbPd2,12.0,0.0
DiffCSP-gen,formula_YbMg2Ir_relaxed.cif,0.00042609125,-1.4409085897245075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMg2Ir_relaxed.cif,-0.3024832,YbMg2Ir,8.0,0.0
DiffCSP-gen,formula_YPd2_relaxed.cif,0.00055136904,-0.0880605946159413,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YPd2_relaxed.cif,-0.8792163,YPd2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Y2Fe7CoSi6_relaxed.cif,-0.00019211695,-0.0046908863183109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2Fe7CoSi6_relaxed.cif,-0.48142847,Y2Fe7CoSi6,6.375,1.2686114456365274
DiffCSP-gen,formula_ZrPaCoRe_relaxed.cif,-0.0004690811,-8.428442837743557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrPaCoRe_relaxed.cif,-0.302018,ZrPaCoRe,8.0,0.0
DiffCSP-gen,formula_VCdO3_relaxed.cif,0.99955153,-0.9664728369870842,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VCdO3_relaxed.cif,-2.0544748,VCdO3,2.4,1.3564659966250534
DiffCSP-gen,formula_USi2_relaxed.cif,0.0006578937,-1.3409415625038616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_USi2_relaxed.cif,-0.2896389,USi2,6.0,4.242640687119285
DiffCSP-gen,formula_YGeAu_relaxed.cif,0.00031810254,-0.0261597323508052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YGeAu_relaxed.cif,-0.7956433,YGeAu,5.266666666666667,2.815828277592383
DiffCSP-gen,formula_Y2TmMg_relaxed.cif,-0.0006855801,-0.5520183826942666,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2TmMg_relaxed.cif,-0.0028561205,Y2TmMg,12.0,0.0
DiffCSP-gen,formula_Zn2CdHg_relaxed.cif,-0.0008155517,-0.9217477210422528,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2CdHg_relaxed.cif,0.029359847,Zn2CdHg,6.0,0.0
DiffCSP-gen,formula_V4Cu3P4_relaxed.cif,-0.0006032586,-0.0501223922863778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4Cu3P4_relaxed.cif,-0.54532474,V4Cu3P4,6.181818181818182,1.526623238522424
DiffCSP-gen,formula_ZrNiTe_relaxed.cif,0.0014698543,-1.0000347773768076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNiTe_relaxed.cif,-0.6601231,ZrNiTe,6.666666666666667,1.8856180831641267
DiffCSP-gen,formula_V3BiO8_relaxed.cif,0.9975052,-0.1161572057748601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3BiO8_relaxed.cif,-2.2675436,V3BiO8,1.8333333333333333,0.7993052538854533
DiffCSP-gen,formula_YInCoNi_relaxed.cif,-0.0007090643,-7.72184627862744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YInCoNi_relaxed.cif,-0.15365091,YInCoNi,8.0,0.0
DiffCSP-gen,formula_Yb2GaHg_relaxed.cif,-0.00071297586,2.6737935273625093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2GaHg_relaxed.cif,-0.5592736,Yb2GaHg,8.0,0.0
DiffCSP-gen,formula_ZrBe_relaxed.cif,-0.0007932186,-1.3603554091934448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrBe_relaxed.cif,-0.11650671,ZrBe,8.0,0.0
DiffCSP-gen,formula_Y2HoLu_relaxed.cif,-0.0008056164,-0.3273181368369724,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2HoLu_relaxed.cif,0.009546995,Y2HoLu,12.0,0.0
DiffCSP-gen,formula_Y2GaPd_relaxed.cif,-0.00059595704,-0.9829829974054816,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2GaPd_relaxed.cif,-0.7483249,Y2GaPd,8.0,0.0
DiffCSP-gen,formula_YFe2_relaxed.cif,-0.00020058826,8.805428744759302e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YFe2_relaxed.cif,-0.06529287,YFe2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_ZrPaTc2_relaxed.cif,0.00030022115,-9.59411213722754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrPaTc2_relaxed.cif,-0.31597713,ZrPaTc2,8.0,0.0
DiffCSP-gen,formula_V4GeO13_relaxed.cif,1.0007704,-0.7971883760062942,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4GeO13_relaxed.cif,-2.0331807,V4GeO13,1.7777777777777777,0.8534606386520676
DiffCSP-gen,formula_ZnCu3SbSeS2_relaxed.cif,1.0012933,-0.0228680392772763,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCu3SbSeS2_relaxed.cif,-0.45445174,ZnCu3SbSeS2,3.125,0.7806247497997998
DiffCSP-gen,formula_VMoS4_relaxed.cif,2.5518239e-05,-1.0260954003147946,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VMoS4_relaxed.cif,-1.2100796,VMoS4,4.0,1.4142135623730951
DiffCSP-gen,formula_YbTi2Al5O12_relaxed.cif,0.99887717,-0.157992599234131,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbTi2Al5O12_relaxed.cif,-3.4336565,YbTi2Al5O12,3.5,1.2041594578792296
DiffCSP-gen,formula_ZrU3Cu2(PS2)2_relaxed.cif,-0.0013811924,-1.6494569413719824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrU3Cu2(PS2)2_relaxed.cif,-1.4039938,ZrU3Cu2(PS2)2,4.5,1.5
DiffCSP-gen,formula_ZnCu3(SbO4)2_relaxed.cif,0.00079192594,-0.0928265264758321,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCu3(SbO4)2_relaxed.cif,-1.3741218,ZnCu3(SbO4)2,3.4285714285714284,1.049781318335648
DiffCSP-gen,formula_YTe2_relaxed.cif,-0.00032865256,-1.2765227592738353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTe2_relaxed.cif,-1.3161268,YTe2,4.0,1.4142135623730951
DiffCSP-gen,formula_V3ZnO6_relaxed.cif,0.99922764,-0.1291675463926852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3ZnO6_relaxed.cif,-2.341152,V3ZnO6,3.3,1.307669683062202
DiffCSP-gen,formula_Zr2Pb2(NO)3_relaxed.cif,0.9989816,-4.388982077578555,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Pb2(NO)3_relaxed.cif,-1.6115744,Zr2Pb2(NO)3,3.0,1.3416407864998738
DiffCSP-gen,formula_Y(AgAs)2_relaxed.cif,0.0006066747,-8.577465774263657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y(AgAs)2_relaxed.cif,-0.6660514,Y(AgAs)2,5.6,1.3564659966250536
DiffCSP-gen,formula_ZrGa3_relaxed.cif,-0.0008438714,-1.2679652918654133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGa3_relaxed.cif,-0.47819406,ZrGa3,9.0,1.0
DiffCSP-gen,formula_YThPd2_relaxed.cif,0.00095002726,-0.6349008024952736,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YThPd2_relaxed.cif,-0.83227813,YThPd2,7.0,0.7071067811865476
DiffCSP-gen,formula_Y3Al2_relaxed.cif,-0.00063772127,-1.026918888212584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3Al2_relaxed.cif,-0.36949268,Y3Al2,4.8,0.9797958971132713
DiffCSP-gen,formula_YFeCuGe2_relaxed.cif,-0.0007715933,-0.0342305100854218,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YFeCuGe2_relaxed.cif,-0.502998,YFeCuGe2,6.8,4.621688003316537
DiffCSP-gen,formula_Y7Sn6_relaxed.cif,0.00024203956,-8.565256688687349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y7Sn6_relaxed.cif,-0.716648,Y7Sn6,5.846153846153846,1.4595127662315597
DiffCSP-gen,formula_Zr2TcNi_relaxed.cif,0.0006329231,-1.1872456413508872e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2TcNi_relaxed.cif,-0.3957616,Zr2TcNi,8.0,0.0
DiffCSP-gen,formula_Zn3IBr3Cl4O_relaxed.cif,0.9961175,-1.995519772955024,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn3IBr3Cl4O_relaxed.cif,-1.1497653,Zn3IBr3Cl4O,1.4166666666666667,0.4930066485916347
DiffCSP-gen,formula_YbFe(CoSi)3_relaxed.cif,0.00039322674,-0.1684023747519215,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbFe(CoSi)3_relaxed.cif,-0.49298498,YbFe(CoSi)3,6.25,2.7271780286589284
DiffCSP-gen,formula_ZrAl13Pd6_relaxed.cif,0.0007932484,-1.0877780773925357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAl13Pd6_relaxed.cif,-0.623015,ZrAl13Pd6,8.5,1.9621416870348585
DiffCSP-gen,formula_UVB5Mo4Os_relaxed.cif,-0.00033747405,-2.142061187801817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UVB5Mo4Os_relaxed.cif,-0.48695058,UVB5Mo4Os,4.666666666666667,3.0641293851417055
DiffCSP-gen,formula_Yb4InGe3(PdPb)2_relaxed.cif,0.00016522408,-0.0207994260590135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb4InGe3(PdPb)2_relaxed.cif,-0.66836417,Yb4InGe3(PdPb)2,4.333333333333333,2.2484562605386738
DiffCSP-gen,formula_ZrAl3Ag4_relaxed.cif,0.0007641651,-0.0305887179724452,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAl3Ag4_relaxed.cif,-0.18762454,ZrAl3Ag4,10.75,2.222048604328897
DiffCSP-gen,formula_ZnInF6_relaxed.cif,1.0009664,-0.0111487873649248,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnInF6_relaxed.cif,-2.6315508,ZnInF6,3.0,1.7320508075688772
DiffCSP-gen,formula_VF4_relaxed.cif,1.0010872,-1.0906332446363458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VF4_relaxed.cif,-2.9898667,VF4,1.6,0.48989794855663565
DiffCSP-gen,formula_V2GaCu5O12_relaxed.cif,0.00027465448,-2.3366847375631736,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2GaCu5O12_relaxed.cif,-1.553185,V2GaCu5O12,3.1,0.9949874371066201
DiffCSP-gen,formula_ZnCo4ReWAu_relaxed.cif,-0.0011157095,-0.6341236175139511,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCo4ReWAu_relaxed.cif,0.030562714,ZnCo4ReWAu,10.5,2.7838821814150108
DiffCSP-gen,formula_YTiNbGe10Rh3_relaxed.cif,0.0001142025,-0.0089501786434153,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTiNbGe10Rh3_relaxed.cif,-0.52004814,YTiNbGe10Rh3,5.6875,2.171369095755026
DiffCSP-gen,formula_ZrMn2SnTe16_relaxed.cif,0.0049664527,-0.038368211100175,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrMn2SnTe16_relaxed.cif,-0.42661655,ZrMn2SnTe16,3.0,1.8439088914585775
DiffCSP-gen,formula_UTe6_relaxed.cif,0.00032134354,-0.0604132354505959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UTe6_relaxed.cif,-0.5250135,UTe6,5.0,2.0701966780270626
DiffCSP-gen,formula_ZrSbTe4_relaxed.cif,0.0015535019,-0.3295795335774874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrSbTe4_relaxed.cif,-0.38876486,ZrSbTe4,4.666666666666667,2.8674417556808756
DiffCSP-gen,formula_Yb2MgSe4_relaxed.cif,-0.00027010962,-0.0260073550717738,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb2MgSe4_relaxed.cif,-1.482072,Yb2MgSe4,4.142857142857143,1.958758457257441
DiffCSP-gen,formula_ZrTlClO2_relaxed.cif,0.016713038,-0.5655763955647465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTlClO2_relaxed.cif,-2.6748629,ZrTlClO2,2.4,0.8000000000000002
DiffCSP-gen,formula_UMnSi_relaxed.cif,-8.1561506e-05,-9.91186812858192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UMnSi_relaxed.cif,-0.42976585,UMnSi,6.333333333333333,3.299831645537222
DiffCSP-gen,formula_ZrAs3_relaxed.cif,-0.0010412484,-0.0002338551896072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrAs3_relaxed.cif,-0.5751477,ZrAs3,4.0,3.3166247903554
DiffCSP-gen,formula_YCoGe3_relaxed.cif,-0.0009112358,-0.1909872682555775,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCoGe3_relaxed.cif,-0.56370306,YCoGe3,4.6,4.40908153700972
DiffCSP-gen,formula_YbVO3_relaxed.cif,0.0013521947,-2.5984416314002603,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbVO3_relaxed.cif,-3.0555086,YbVO3,2.0,1.0954451150103321
DiffCSP-gen,formula_W4O9_relaxed.cif,0.998647,-0.1846112630021524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_W4O9_relaxed.cif,-1.894139,W4O9,2.8461538461538463,1.4595127662315597
DiffCSP-gen,formula_YbYMg2_relaxed.cif,0.00023573264,-4.982786708676773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbYMg2_relaxed.cif,-0.058015585,YbYMg2,8.0,0.0
DiffCSP-gen,formula_ZnTe6_relaxed.cif,0.00017131865,-0.8904890739985631,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnTe6_relaxed.cif,-0.44511384,ZnTe6,2.142857142857143,0.8329931278350428
DiffCSP-gen,formula_V4O9_relaxed.cif,1.0000621,-0.4599424955540837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V4O9_relaxed.cif,-2.376865,V4O9,1.8461538461538463,1.0262818510866412
DiffCSP-gen,formula_Yb(AlGa)2_relaxed.cif,-0.00051679835,-1.3737317451901734e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb(AlGa)2_relaxed.cif,-0.3950503,Yb(AlGa)2,6.8,4.621688003316537
DiffCSP-gen,formula_ZrCr2Ge7_relaxed.cif,0.00071089715,-0.0658092818217289,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrCr2Ge7_relaxed.cif,-0.22171402,ZrCr2Ge7,4.3,2.6095976701399777
DiffCSP-gen,formula_WI4_relaxed.cif,1.000319,-7.734902837563662e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_WI4_relaxed.cif,-0.020877853,WI4,2.4,1.8547236990991407
DiffCSP-gen,formula_ZrNiP_relaxed.cif,-0.00014040619,-2.223656426013622e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNiP_relaxed.cif,-1.1114407,ZrNiP,6.0,2.8284271247461903
DiffCSP-gen,formula_Zn(SnPt)3_relaxed.cif,0.00044570863,-0.0446390355310979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn(SnPt)3_relaxed.cif,-0.4792744,Zn(SnPt)3,5.285714285714286,0.8806305718527109
DiffCSP-gen,formula_ZnH7C2Cl5O_relaxed.cif,0.99967325,-1.0024421248622368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnH7C2Cl5O_relaxed.cif,-0.81544316,ZnH7C2Cl5O,1.3125,0.582961190818051
DiffCSP-gen,formula_YbU_relaxed.cif,-0.0006900877,-2.248415313935656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbU_relaxed.cif,0.59216404,YbU,4.0,0.0
DiffCSP-gen,formula_YAlCu4_relaxed.cif,0.00045530498,-2.737943674847471e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YAlCu4_relaxed.cif,-0.29503793,YAlCu4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_ZnGa3_relaxed.cif,-0.00063643605,-0.5983226970097083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnGa3_relaxed.cif,0.10236251,ZnGa3,12.0,0.0
DiffCSP-gen,formula_WBr6_relaxed.cif,0.99699116,-0.1471206122526966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_WBr6_relaxed.cif,-0.6261357,WBr6,1.7142857142857142,1.7496355305594131
DiffCSP-gen,formula_ZrGa(Ni2Pt)2_relaxed.cif,-0.0004714094,-0.4350660145778797,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGa(Ni2Pt)2_relaxed.cif,-0.54366326,ZrGa(Ni2Pt)2,9.25,2.436698586202241
DiffCSP-gen,formula_V3CuNiMoW4_relaxed.cif,-0.0010006577,-0.0724916268458521,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3CuNiMoW4_relaxed.cif,-0.023459092,V3CuNiMoW4,6.1,3.6180105030251086
DiffCSP-gen,formula_V2B_relaxed.cif,-0.00014802441,-1.916677411523081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2B_relaxed.cif,-0.57548755,V2B,4.444444444444445,2.165954298846436
DiffCSP-gen,formula_YbB3C_relaxed.cif,0.00097219273,-0.219373334240481,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbB3C_relaxed.cif,-0.35454404,YbB3C,2.4,1.3564659966250538
DiffCSP-gen,formula_ZrTiMnNb5(Fe2Si)2_relaxed.cif,0.00046820566,-6.199011240493111e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTiMnNb5(Fe2Si)2_relaxed.cif,-0.38875312,ZrTiMnNb5(Fe2Si)2,5.428571428571429,3.416645926600399
DiffCSP-gen,formula_YTmAgRu_relaxed.cif,-0.00015763193,-6.776806008054163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTmAgRu_relaxed.cif,-0.35060602,YTmAgRu,8.0,0.0
DiffCSP-gen,formula_Zr3SiPd3_relaxed.cif,0.00032371283,-1.200977526321285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr3SiPd3_relaxed.cif,-0.78761125,Zr3SiPd3,2.5714285714285716,1.3997084244475304
DiffCSP-gen,formula_ZrGeWC_relaxed.cif,0.0008426532,-0.0769269619554512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrGeWC_relaxed.cif,-0.4551282,ZrGeWC,4.5,1.5
DiffCSP-gen,formula_ZnSnRh2_relaxed.cif,-0.0004265383,-4.786659569216718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnSnRh2_relaxed.cif,-0.49642712,ZnSnRh2,8.0,0.0
DiffCSP-gen,formula_YbTaVO5_relaxed.cif,-7.721409e-05,-3.655547022868365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbTaVO5_relaxed.cif,-3.0696032,YbTaVO5,4.0,1.5
DiffCSP-gen,formula_YInPt_relaxed.cif,0.00023628771,-5.511140245979335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YInPt_relaxed.cif,-0.9881488,YInPt,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_YRu_relaxed.cif,-0.00076460466,-7.44340569512993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YRu_relaxed.cif,-0.29662636,YRu,8.0,0.0
DiffCSP-gen,formula_ZnAsPd2_relaxed.cif,0.00054387003,-7.653690559109808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnAsPd2_relaxed.cif,-0.41616073,ZnAsPd2,8.0,0.0
DiffCSP-gen,formula_ZrPd_relaxed.cif,0.00040573254,-0.9680326097320384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrPd_relaxed.cif,-0.6454482,ZrPd,12.0,0.0
DiffCSP-gen,formula_ZrNi11_relaxed.cif,0.00051351637,-2.341905262961596e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNi11_relaxed.cif,-0.15599953,ZrNi11,12.0,0.0
DiffCSP-gen,formula_V3Se7_relaxed.cif,0.00042415038,-0.7655967718539236,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3Se7_relaxed.cif,-0.9552498,V3Se7,3.6,1.8
DiffCSP-gen,formula_ZrNpGe4_relaxed.cif,-8.545816e-06,-0.0281565534197413,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrNpGe4_relaxed.cif,-0.39556772,ZrNpGe4,7.666666666666667,1.3743685418725535
DiffCSP-gen,formula_Zr2Co2B3_relaxed.cif,0.0003647767,-3.235710989009535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Co2B3_relaxed.cif,-0.7025615,Zr2Co2B3,4.285714285714286,3.4106675389466634
DiffCSP-gen,formula_ZnFe4(NiO6)2_relaxed.cif,0.00071717054,-4.349898118847008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnFe4(NiO6)2_relaxed.cif,-1.2729068,ZnFe4(NiO6)2,3.736842105263158,1.2499307460039912
DiffCSP-gen,formula_V3In2CoO8_relaxed.cif,0.9627824,-0.0864333435676408,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V3In2CoO8_relaxed.cif,-2.0502157,V3In2CoO8,3.4285714285714284,1.2936264483053452
DiffCSP-gen,formula_Y3Ho_relaxed.cif,-0.0008820705,-0.4759310233667165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y3Ho_relaxed.cif,0.01811406,Y3Ho,12.0,0.0
DiffCSP-gen,formula_Zr7CrNiGeB2Pt_relaxed.cif,0.00027904287,-0.0169809177617381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr7CrNiGeB2Pt_relaxed.cif,-0.56746113,Zr7CrNiGeB2Pt,4.153846153846154,1.7473564140923918
DiffCSP-gen,formula_V2ZnPt_relaxed.cif,-0.00019240752,-0.0696957753324012,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2ZnPt_relaxed.cif,-0.30350757,V2ZnPt,12.0,0.0
DiffCSP-gen,formula_YSe4O11_relaxed.cif,1.0011345,-1.5372314343771758,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YSe4O11_relaxed.cif,-1.6156387,YSe4O11,1.8125,1.3792547806696194
DiffCSP-gen,formula_YbCu4Pd_relaxed.cif,0.00034298748,-5.74724789008235e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbCu4Pd_relaxed.cif,-0.3582026,YbCu4Pd,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_ZrBe4Zn_relaxed.cif,-0.00019880384,-3.548333046481299,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrBe4Zn_relaxed.cif,-0.24504815,ZrBe4Zn,6.0,2.23606797749979
DiffCSP-gen,formula_ZnAgAsH5CO9_relaxed.cif,0.99832094,-0.6300991485684386,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnAgAsH5CO9_relaxed.cif,-1.4375466,ZnAgAsH5CO9,1.6666666666666667,1.0540925533894596
DiffCSP-gen,formula_UHg2Sb_relaxed.cif,-0.0008973256,-0.6625991528926358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UHg2Sb_relaxed.cif,-0.17929271,UHg2Sb,6.5,1.5
DiffCSP-gen,formula_YZrO4_relaxed.cif,0.013738897,-2.6609347607855733,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YZrO4_relaxed.cif,-3.5307567,YZrO4,2.6666666666666665,2.6246692913372702
DiffCSP-gen,formula_VSnS3_relaxed.cif,0.001473397,-0.4043996125260296,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VSnS3_relaxed.cif,-1.0279605,VSnS3,3.4,1.3564659966250538
DiffCSP-gen,formula_ZnBiRu2_relaxed.cif,-0.0014263615,-6.123651353354277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnBiRu2_relaxed.cif,0.32973877,ZnBiRu2,8.0,0.0
DiffCSP-gen,formula_UNi5C6_relaxed.cif,-0.0004191585,-1.6968181877219894,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_UNi5C6_relaxed.cif,0.13054323,UNi5C6,2.9166666666666665,1.7057907908715602
DiffCSP-gen,formula_VGaCoPt_relaxed.cif,-0.0002735369,-0.0697356704045636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VGaCoPt_relaxed.cif,-0.4402181,VGaCoPt,12.0,0.0
DiffCSP-gen,formula_V2O5_relaxed.cif,0.9999316,-1.3922382935586908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_V2O5_relaxed.cif,-2.2811856,V2O5,1.7142857142857142,1.0301575072754254
DiffCSP-gen,formula_YCd_relaxed.cif,-0.0019926243,-7.003449021920227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YCd_relaxed.cif,-0.35167357,YCd,8.0,0.0
DiffCSP-gen,formula_Zr5SbRh4_relaxed.cif,-0.00018814951,-0.4737748804807253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr5SbRh4_relaxed.cif,-0.72340643,Zr5SbRh4,8.2,2.8213471959331766
DiffCSP-gen,formula_YbFe3_relaxed.cif,-0.001825206,-1.3744309042946892e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbFe3_relaxed.cif,0.040245607,YbFe3,9.0,4.123105625617661
DiffCSP-gen,formula_YTmAlAg_relaxed.cif,2.6993454e-05,-0.7236027193398261,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YTmAlAg_relaxed.cif,-0.36508816,YTmAlAg,8.0,0.0
DiffCSP-gen,formula_VPt4_relaxed.cif,-0.0014404207,-7.66514531894906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_VPt4_relaxed.cif,-0.42713544,VPt4,12.0,0.0
DiffCSP-gen,formula_YbGdCd2_relaxed.cif,-0.0009524673,-0.020374104285164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbGdCd2_relaxed.cif,-0.38679433,YbGdCd2,12.0,0.0
DiffCSP-gen,formula_Y2ScMn2O7_relaxed.cif,1.0007317,-0.0927136499543789,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2ScMn2O7_relaxed.cif,-3.215592,Y2ScMn2O7,3.3333333333333335,1.7950549357115015
DiffCSP-gen,formula_Y2IrAu_relaxed.cif,-0.0008800477,-4.8612050551294585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2IrAu_relaxed.cif,-0.8527776,Y2IrAu,8.0,0.0
DiffCSP-gen,formula_Zr2Nb2Zn2Cu5Si7_relaxed.cif,-0.0008065626,-1.212958021653931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr2Nb2Zn2Cu5Si7_relaxed.cif,-0.32143334,Zr2Nb2Zn2Cu5Si7,5.333333333333333,2.260776661041756
DiffCSP-gen,formula_Zr4OF11_relaxed.cif,1.0012307,-0.1176033237417027,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zr4OF11_relaxed.cif,-3.900523,Zr4OF11,3.375,1.996089927833914
DiffCSP-gen,formula_ZrIn3_relaxed.cif,9.242445e-06,-1.613708051801369,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrIn3_relaxed.cif,-0.22110319,ZrIn3,12.0,0.0
DiffCSP-gen,formula_ZnCd_relaxed.cif,-0.0016965792,-1.412469254669822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCd_relaxed.cif,0.021816045,ZnCd,10.0,0.0
DiffCSP-gen,formula_Zn(SiO3)2_relaxed.cif,0.99672985,-0.1519252637277305,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn(SiO3)2_relaxed.cif,-2.4874175,Zn(SiO3)2,2.2222222222222223,1.314684396244359
DiffCSP-gen,formula_ZnSi2Pd3_relaxed.cif,0.0005407296,-0.2100153588585509,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnSi2Pd3_relaxed.cif,-0.53162,ZnSi2Pd3,5.0,1.5275252316519468
DiffCSP-gen,formula_YbPrMg4_relaxed.cif,-0.0013443269,-1.2927312193231533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbPrMg4_relaxed.cif,-0.08396989,YbPrMg4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Y2ZnAu_relaxed.cif,-0.0013795197,-6.198566724311139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Y2ZnAu_relaxed.cif,-0.59970903,Y2ZnAu,8.0,0.0
DiffCSP-gen,formula_Zn2GeP10Pt_relaxed.cif,0.9984826,-1.025338832481146,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Zn2GeP10Pt_relaxed.cif,-0.09155198,Zn2GeP10Pt,3.7857142857142856,1.2058530725810095
DiffCSP-gen,formula_ZrTl_relaxed.cif,6.8202615e-05,2.7637992804141693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrTl_relaxed.cif,-0.09671713,ZrTl,12.0,0.0
DiffCSP-gen,formula_ZnSnPt2_relaxed.cif,0.00026988983,-0.0949063911890519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnSnPt2_relaxed.cif,-0.44987,ZnSnPt2,7.25,0.4330127018922193
DiffCSP-gen,formula_YbAl_relaxed.cif,-0.0001417175,-1.84738821413366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbAl_relaxed.cif,-0.17992517,YbAl,5.5,4.5
DiffCSP-gen,formula_ZrI3_relaxed.cif,0.19872962,-0.6200374215553631,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZrI3_relaxed.cif,-0.9244484,ZrI3,3.0,1.7320508075688772
DiffCSP-gen,formula_Yb(NiGe)2_relaxed.cif,5.8040023e-05,-1.0879194221577117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_Yb(NiGe)2_relaxed.cif,-0.63697565,Yb(NiGe)2,6.8,4.621688003316537
DiffCSP-gen,formula_YbPrZnAg_relaxed.cif,-3.517419e-05,-6.299232713472626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbPrZnAg_relaxed.cif,-0.32812697,YbPrZnAg,8.0,0.0
DiffCSP-gen,formula_ZnCdRh4_relaxed.cif,0.00056526065,-1.062960218243134e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_ZnCdRh4_relaxed.cif,-0.06188462,ZnCdRh4,7.666666666666667,3.7712361663282534
DiffCSP-gen,formula_YbMg_relaxed.cif,-0.00016382337,-6.97101348963959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu3_part2/formula_YbMg_relaxed.cif,0.016879842,YbMg,8.0,0.0
DiffCSP-gen,formula_LuCuSi_relaxed.cif,-9.2078e-05,-1.1019461996436544,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCuSi_relaxed.cif,-0.65213126,LuCuSi,6.0,4.242640687119285
DiffCSP-gen,formula_Mn2Co5_relaxed.cif,-0.0021109618,-0.1567458001512933,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2Co5_relaxed.cif,0.2394386,Mn2Co5,10.285714285714286,0.6998542122237652
DiffCSP-gen,formula_LiMn3(OF2)2_relaxed.cif,0.9975538,-2.3227699220437774,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn3(OF2)2_relaxed.cif,-2.5293856,LiMn3(OF2)2,4.0,1.1832159566199232
DiffCSP-gen,formula_MgNiGe5_relaxed.cif,-0.00041235238,-0.4601130973776572,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgNiGe5_relaxed.cif,-0.023834541,MgNiGe5,5.285714285714286,2.5475077857324298
DiffCSP-gen,formula_LiCu2Ag(AsO3)4_relaxed.cif,0.9993297,-0.4055807955403516,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu2Ag(AsO3)4_relaxed.cif,-1.491029,LiCu2Ag(AsO3)4,2.1,1.1789826122551597
DiffCSP-gen,formula_LiMn(Cu3O4)2_relaxed.cif,-0.0028535128,-0.122959402948543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn(Cu3O4)2_relaxed.cif,-1.1771709,LiMn(Cu3O4)2,3.75,0.4330127018922193
DiffCSP-gen,formula_LiMg3Ta2O8_relaxed.cif,1.0022578,-3.3547202155162057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg3Ta2O8_relaxed.cif,-3.1318765,LiMg3Ta2O8,3.857142857142857,0.832993127835043
DiffCSP-gen,formula_Mg4Ga3PPt4_relaxed.cif,-0.00019655377,-0.022339201766865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg4Ga3PPt4_relaxed.cif,-0.70758855,Mg4Ga3PPt4,5.666666666666667,1.8856180831641267
DiffCSP-gen,formula_MgBeRh2_relaxed.cif,-0.0015929379,-1.3083433655546236e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgBeRh2_relaxed.cif,-0.4985434,MgBeRh2,8.0,0.0
DiffCSP-gen,formula_LiSi(HO)6_relaxed.cif,1.0014526,-0.3992036426908744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSi(HO)6_relaxed.cif,-1.844235,LiSi(HO)6,1.7857142857142858,1.0809104250301114
DiffCSP-gen,formula_LuCo4Ir_relaxed.cif,-0.001822073,-8.862838702609755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCo4Ir_relaxed.cif,-0.30141014,LuCo4Ir,7.0,1.0
DiffCSP-gen,formula_Mg2CuSnPb(OF2)3_relaxed.cif,0.9989927,-9.35223532018132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2CuSnPb(OF2)3_relaxed.cif,-2.4839733,Mg2CuSnPb(OF2)3,2.642857142857143,1.3420210162897097
DiffCSP-gen,formula_Mg2TiVZn2(AgO6)2_relaxed.cif,0.99809146,-0.0678447574545381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2TiVZn2(AgO6)2_relaxed.cif,-1.8895911,Mg2TiVZn2(AgO6)2,2.9,1.374772708486752
DiffCSP-gen,formula_LiV4O7_relaxed.cif,1.0009952,-0.7356826719889934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV4O7_relaxed.cif,-2.4528518,LiV4O7,3.4166666666666665,1.3819269959814167
DiffCSP-gen,formula_LiVFeCu4TeO12_relaxed.cif,0.0018956624,-0.1864280450562032,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiVFeCu4TeO12_relaxed.cif,-1.4704404,LiVFeCu4TeO12,3.25,1.1346805717910218
DiffCSP-gen,formula_LiMn2Cu3OF11_relaxed.cif,1.0001694,-0.1358004338255288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn2Cu3OF11_relaxed.cif,-2.276794,LiMn2Cu3OF11,2.611111111111111,1.0076865081787252
DiffCSP-gen,formula_LuZn_relaxed.cif,-0.00091605633,-8.248455460925822e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuZn_relaxed.cif,-0.3529529,LuZn,8.0,0.0
DiffCSP-gen,formula_LiZrTlF5_relaxed.cif,1.0003035,-0.1340176606377091,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZrTlF5_relaxed.cif,-3.3418047,LiZrTlF5,2.6875,1.529654781315052
DiffCSP-gen,formula_LiMn7O12_relaxed.cif,0.9975456,-0.0227669318277701,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn7O12_relaxed.cif,-1.9336652,LiMn7O12,3.9,1.0440306508910548
DiffCSP-gen,formula_Mg3Cd2Ga_relaxed.cif,0.00023281947,-1.1269308212575649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Cd2Ga_relaxed.cif,-0.11916046,Mg3Cd2Ga,12.0,0.0
DiffCSP-gen,formula_LiZrB4_relaxed.cif,-0.0011640973,-1.1987686072049557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZrB4_relaxed.cif,-0.6080408,LiZrB4,6.0,4.242640687119285
DiffCSP-gen,formula_MgAg2_relaxed.cif,-0.00032442436,-1.1565714906608634e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAg2_relaxed.cif,-0.17992574,MgAg2,10.0,0.0
DiffCSP-gen,formula_Lu3O4_relaxed.cif,1.0005801,-3.75601047514336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu3O4_relaxed.cif,-3.9316566,Lu3O4,4.571428571428571,0.7284313590846835
DiffCSP-gen,formula_LiFe3O5_relaxed.cif,-0.0015897229,-0.5916916420941908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe3O5_relaxed.cif,-1.7775149,LiFe3O5,3.4444444444444446,0.9558139185602919
DiffCSP-gen,formula_LiTmO2_relaxed.cif,0.9988164,-2.140501461773547e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTmO2_relaxed.cif,-3.3803587,LiTmO2,5.0,0.7071067811865476
DiffCSP-gen,formula_LuNi5_relaxed.cif,-0.0007020384,-1.1381209109149009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuNi5_relaxed.cif,-0.3471943,LuNi5,7.0,1.0
DiffCSP-gen,formula_LiDyErTl_relaxed.cif,-0.0012659505,-0.0275888642548513,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiDyErTl_relaxed.cif,-0.18454018,LiDyErTl,12.0,0.0
DiffCSP-gen,formula_MgAs_relaxed.cif,-0.0029848777,-2.35535828918554,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAs_relaxed.cif,-0.43391815,MgAs,6.0,0.0
DiffCSP-gen,formula_LiMg2Zn_relaxed.cif,-0.00096273795,-1.6429216920648117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2Zn_relaxed.cif,-0.06519346,LiMg2Zn,12.0,0.0
DiffCSP-gen,formula_MgCd7Pt4_relaxed.cif,-0.00158903,-0.6907026245465315,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCd7Pt4_relaxed.cif,-0.37960523,MgCd7Pt4,10.833333333333334,1.1426091000668406
DiffCSP-gen,formula_LiMoO3_relaxed.cif,0.5198038,-0.2423446824426125,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMoO3_relaxed.cif,-2.1931872,LiMoO3,3.35,1.1947803145348521
DiffCSP-gen,formula_Mg2NiP2_relaxed.cif,-0.00013716146,-0.1036732312293122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2NiP2_relaxed.cif,-0.66199744,Mg2NiP2,5.2,1.4696938456699067
DiffCSP-gen,formula_LiEr4NiSe2O11_relaxed.cif,0.002452273,-2.350342402932009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEr4NiSe2O11_relaxed.cif,-2.723144,LiEr4NiSe2O11,2.3684210526315788,1.5630781478860525
DiffCSP-gen,formula_LuZrCo4Si_relaxed.cif,2.7492642e-06,-0.2551560195546413,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuZrCo4Si_relaxed.cif,-0.42236707,LuZrCo4Si,5.857142857142857,1.355261854357877
DiffCSP-gen,formula_LiNb2BTeCBr11O_relaxed.cif,0.99913263,-0.1948907685725092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNb2BTeCBr11O_relaxed.cif,-1.2052684,LiNb2BTeCBr11O,1.3888888888888888,0.4874980215217845
DiffCSP-gen,formula_LiNi(SnPd)3_relaxed.cif,0.0010130368,-0.6768246984908985,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNi(SnPd)3_relaxed.cif,-0.49534497,LiNi(SnPd)3,7.875,0.33071891388307384
DiffCSP-gen,formula_Mg2VCrO8_relaxed.cif,0.9989966,-0.2567709140340786,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2VCrO8_relaxed.cif,-2.309107,Mg2VCrO8,2.1666666666666665,1.6749792701868151
DiffCSP-gen,formula_LiMgTl2_relaxed.cif,0.00014253333,-0.0558799428906879,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgTl2_relaxed.cif,-0.1371583,LiMgTl2,8.0,0.0
DiffCSP-gen,formula_LiGeSeS_relaxed.cif,0.9962009,-4.432265202686678,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGeSeS_relaxed.cif,-1.0237678,LiGeSeS,4.0,0.0
DiffCSP-gen,formula_LiLaHg2_relaxed.cif,-0.0028607734,-7.571610067542425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaHg2_relaxed.cif,-0.47592434,LiLaHg2,8.0,0.0
DiffCSP-gen,formula_LiCr3_relaxed.cif,-0.00039117038,-9.84973855751696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCr3_relaxed.cif,0.17861724,LiCr3,8.0,0.0
DiffCSP-gen,formula_LuCo3C_relaxed.cif,-8.7335706e-05,-1.241866178715493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCo3C_relaxed.cif,-0.2315765,LuCo3C,4.8,3.919183588453085
DiffCSP-gen,formula_LuInCl8_relaxed.cif,1.0009289,-0.397050672849554,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuInCl8_relaxed.cif,-1.8343455,LuInCl8,1.9,1.1357816691600546
DiffCSP-gen,formula_LiMo(PO4)2_relaxed.cif,0.9975058,-2.3425688665273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMo(PO4)2_relaxed.cif,-2.3669538,LiMo(PO4)2,2.0833333333333335,1.6562172428626492
DiffCSP-gen,formula_LiFe(CO3)2_relaxed.cif,0.99913967,-0.8265614232712021,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe(CO3)2_relaxed.cif,-1.9104782,LiFe(CO3)2,2.1,1.445683229480096
DiffCSP-gen,formula_MgTl2_relaxed.cif,-0.0016187057,-0.2350760969564755,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTl2_relaxed.cif,-0.030270457,MgTl2,10.666666666666666,1.8856180831641267
DiffCSP-gen,formula_LiDy_relaxed.cif,-0.0013243668,-2.7209398362285392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiDy_relaxed.cif,0.27990088,LiDy,8.0,0.0
DiffCSP-gen,formula_MgF2_relaxed.cif,1.0015686,-0.068898906221497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgF2_relaxed.cif,-3.78928,MgF2,4.0,1.4142135623730951
DiffCSP-gen,formula_Mg3Pt2_relaxed.cif,-0.0005655624,-4.719186892744582e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Pt2_relaxed.cif,-0.81382036,Mg3Pt2,6.4,1.3564659966250536
DiffCSP-gen,formula_Mg2ScZn_relaxed.cif,-0.0011463761,-1.3609373911428737,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2ScZn_relaxed.cif,-0.06895482,Mg2ScZn,8.0,0.0
DiffCSP-gen,formula_LiFeSbO2F5_relaxed.cif,1.001806,-0.6432079387038522,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFeSbO2F5_relaxed.cif,-2.4521236,LiFeSbO2F5,2.7,1.1874342087037917
DiffCSP-gen,formula_LiZn2CuS4_relaxed.cif,0.0003732443,-1.6048655274178878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZn2CuS4_relaxed.cif,-0.9041718,LiZn2CuS4,4.0,0.0
DiffCSP-gen,formula_LiV3O4_relaxed.cif,0.00071428716,-2.0691380045479326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3O4_relaxed.cif,-2.254716,LiV3O4,6.0,0.0
DiffCSP-gen,formula_LiNiSn2_relaxed.cif,0.0020642169,-0.7120035613336971,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNiSn2_relaxed.cif,-0.28674686,LiNiSn2,6.5,2.958039891549808
DiffCSP-gen,formula_Lu(SbSe2)2_relaxed.cif,-0.00140021,-2.3453463539359456,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu(SbSe2)2_relaxed.cif,-1.0067477,Lu(SbSe2)2,3.142857142857143,1.2453996981544784
DiffCSP-gen,formula_LiIn4Pt3_relaxed.cif,-0.0019544214,-2.7906783681065083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiIn4Pt3_relaxed.cif,-0.5056752,LiIn4Pt3,5.5,1.6583123951777
DiffCSP-gen,formula_LuNiSn_relaxed.cif,0.00013892353,-8.945181846372486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuNiSn_relaxed.cif,-0.66177547,LuNiSn,6.0,2.8284271247461903
DiffCSP-gen,formula_LiNi5O8_relaxed.cif,0.0006015673,-2.9707037674476244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNi5O8_relaxed.cif,-0.8555379,LiNi5O8,3.857142857142857,1.1248582677159729
DiffCSP-gen,formula_Mg2Fe4O7_relaxed.cif,-0.0034923106,-1.7243168179842088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Fe4O7_relaxed.cif,-2.079057,Mg2Fe4O7,4.461538461538462,1.8652854850741756
DiffCSP-gen,formula_LuMg3_relaxed.cif,-0.0010977313,3.6252090084301366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuMg3_relaxed.cif,-0.007374674,LuMg3,12.0,0.0
DiffCSP-gen,formula_Mg3Cu_relaxed.cif,-0.0006814152,-3.041016697001036,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Cu_relaxed.cif,-0.05206962,Mg3Cu,4.5,0.8660254037844386
DiffCSP-gen,formula_LiCo4CuNO9_relaxed.cif,-9.531155e-05,-0.2757446552432858,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCo4CuNO9_relaxed.cif,-0.8446852,LiCo4CuNO9,3.25,1.1989578808281798
DiffCSP-gen,formula_Lu(Ge2Pd)2_relaxed.cif,0.00041932985,-1.6457415053437583,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu(Ge2Pd)2_relaxed.cif,-0.5157413,Lu(Ge2Pd)2,6.0,2.2677868380553634
DiffCSP-gen,formula_LiGa2Sn2Pd11_relaxed.cif,0.0005130023,-0.6238315165584334,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGa2Sn2Pd11_relaxed.cif,-0.46903774,LiGa2Sn2Pd11,6.9375,2.8824631394000515
DiffCSP-gen,formula_LiTiMnZnO4_relaxed.cif,-0.00062089413,-1.4114359548446629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiMnZnO4_relaxed.cif,-2.3195317,LiTiMnZnO4,3.875,1.5360257159305635
DiffCSP-gen,formula_LiDy2Rh_relaxed.cif,-0.0012754798,-6.231673016065748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiDy2Rh_relaxed.cif,-0.49301925,LiDy2Rh,8.0,0.0
DiffCSP-gen,formula_LiPmYCu_relaxed.cif,-0.00090422854,-1.153064232337536e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPmYCu_relaxed.cif,-0.05772464,LiPmYCu,8.0,0.0
DiffCSP-gen,formula_MgCo2Sn_relaxed.cif,6.79791e-05,-1.269808271480156e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCo2Sn_relaxed.cif,-0.0669095,MgCo2Sn,8.0,0.0
DiffCSP-gen,formula_LiErAgCl5_relaxed.cif,1.0016487,-0.1796973335522478,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiErAgCl5_relaxed.cif,-2.0744677,LiErAgCl5,3.625,1.4086784586980805
DiffCSP-gen,formula_Mg3Ti4Ga_relaxed.cif,-0.00020470098,-0.0256213952212724,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Ti4Ga_relaxed.cif,-0.11081846,Mg3Ti4Ga,9.125,1.3635890143294642
DiffCSP-gen,formula_LiGd2Ho2(SnO4)3_relaxed.cif,0.99969137,-9.141361575842629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGd2Ho2(SnO4)3_relaxed.cif,-2.9861567,LiGd2Ho2(SnO4)3,2.65,1.5256146302392357
DiffCSP-gen,formula_LiTi5AlGa4Mo_relaxed.cif,-0.00032623112,-2.545350206155883,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi5AlGa4Mo_relaxed.cif,-0.4055913,LiTi5AlGa4Mo,11.916666666666666,0.2763853991962833
DiffCSP-gen,formula_LiSn2_relaxed.cif,0.0015247837,-5.0164674886879887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSn2_relaxed.cif,-0.23217443,LiSn2,7.333333333333333,1.885618083164127
DiffCSP-gen,formula_LiTbCdIn3S8_relaxed.cif,0.9992825,-0.0598580005507497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTbCdIn3S8_relaxed.cif,-1.2195708,LiTbCdIn3S8,4.214285714285714,1.2058530725810093
DiffCSP-gen,formula_LiLu2In_relaxed.cif,-0.0012223013,-9.521341044105213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLu2In_relaxed.cif,-0.21398073,LiLu2In,8.0,0.0
DiffCSP-gen,formula_LuPt_relaxed.cif,-0.0008889586,-0.5236373022081832,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuPt_relaxed.cif,-1.2950754,LuPt,8.0,0.0
DiffCSP-gen,formula_LiMn4N5_relaxed.cif,-0.00022362173,-0.1140820552122351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn4N5_relaxed.cif,-0.47879714,LiMn4N5,4.6,0.9165151389911681
DiffCSP-gen,formula_LiHO_relaxed.cif,0.9984,-2.963512507564521,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHO_relaxed.cif,-1.8304113,LiHO,2.3333333333333335,1.8856180831641267
DiffCSP-gen,formula_LiEu3N3O11_relaxed.cif,-0.001610063,-0.0822823760947489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEu3N3O11_relaxed.cif,-1.8805438,LiEu3N3O11,1.8888888888888888,1.1493422703098446
DiffCSP-gen,formula_LuGaGe_relaxed.cif,0.00021758676,-7.150229557278668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuGaGe_relaxed.cif,-0.5927566,LuGaGe,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_MgBiAu2_relaxed.cif,-0.0011867397,-0.4690334884840692,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgBiAu2_relaxed.cif,-0.25794655,MgBiAu2,8.0,0.0
DiffCSP-gen,formula_LiNd(ScS2)2_relaxed.cif,0.999859,-0.0661616481549361,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNd(ScS2)2_relaxed.cif,-2.1126697,LiNd(ScS2)2,6.0,0.0
DiffCSP-gen,formula_Mg2ZrSn_relaxed.cif,0.00071201473,-8.608059992528087e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2ZrSn_relaxed.cif,-0.2814819,Mg2ZrSn,12.0,0.0
DiffCSP-gen,formula_LiV3(CrS4)2_relaxed.cif,-0.0022550002,-0.0113136755159457,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3(CrS4)2_relaxed.cif,-1.2263873,LiV3(CrS4)2,4.642857142857143,1.0424656799518874
DiffCSP-gen,formula_MgZrTl2_relaxed.cif,-0.0007018298,-2.5597611017583607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZrTl2_relaxed.cif,-0.059975058,MgZrTl2,12.0,0.0
DiffCSP-gen,formula_Mg2CoNiO4_relaxed.cif,1.0010933,-2.082599914865309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2CoNiO4_relaxed.cif,-2.145211,Mg2CoNiO4,6.0,0.0
DiffCSP-gen,formula_MgIn_relaxed.cif,-0.00071400777,-1.1107490900544049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgIn_relaxed.cif,-0.06558304,MgIn,12.0,0.0
DiffCSP-gen,formula_LiHfAlAu_relaxed.cif,-0.0016687028,-0.1296776094515418,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHfAlAu_relaxed.cif,-0.48592746,LiHfAlAu,12.0,0.0
DiffCSP-gen,formula_LuMgPd_relaxed.cif,-0.00095625594,-7.643137873778008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuMgPd_relaxed.cif,-0.6558443,LuMgPd,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_LiV2FeO6_relaxed.cif,0.9993684,-0.2240886848068276,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2FeO6_relaxed.cif,-2.2859035,LiV2FeO6,2.9,1.1357816691600549
DiffCSP-gen,formula_LiSc(CuGe)2_relaxed.cif,0.00016126782,-1.3559679605921909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSc(CuGe)2_relaxed.cif,-0.45886633,LiSc(CuGe)2,6.333333333333333,4.749268949591669
DiffCSP-gen,formula_Lu2O3_relaxed.cif,1.0011717,-0.4860454766585776,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2O3_relaxed.cif,-4.069532,Lu2O3,3.9,0.9433981132056604
DiffCSP-gen,formula_MgAl6O11_relaxed.cif,1.0003791,-0.1386979087250603,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAl6O11_relaxed.cif,-3.0343437,MgAl6O11,3.2777777777777777,1.0437941237808852
DiffCSP-gen,formula_LiSbO3_relaxed.cif,0.99896383,-0.1305287113638937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSbO3_relaxed.cif,-1.9813627,LiSbO3,3.4,0.9165151389911681
DiffCSP-gen,formula_LuNi3B_relaxed.cif,-0.0015671626,-1.818980202029276e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuNi3B_relaxed.cif,-0.5479831,LuNi3B,5.2,5.5641710972974225
DiffCSP-gen,formula_Mg3O2F5_relaxed.cif,1.0005097,-0.2129013348000911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3O2F5_relaxed.cif,-3.1176102,Mg3O2F5,3.4,1.6852299546352716
DiffCSP-gen,formula_LiFeSnF7_relaxed.cif,1.002299,-0.7422728352084519,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFeSnF7_relaxed.cif,-2.836194,LiFeSnF7,2.3,1.2688577540449522
DiffCSP-gen,formula_MgGa2Ni7_relaxed.cif,-0.00043479353,-9.001819192847426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgGa2Ni7_relaxed.cif,-0.2839806,MgGa2Ni7,11.0,1.4142135623730951
DiffCSP-gen,formula_LiMgTiOs_relaxed.cif,-0.00093461573,-1.3919828440931824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgTiOs_relaxed.cif,-0.14527027,LiMgTiOs,8.0,0.0
DiffCSP-gen,formula_LiV3SbO8F3_relaxed.cif,1.0011808,-1.5507074949637565,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3SbO8F3_relaxed.cif,-2.441663,LiV3SbO8F3,1.875,0.9921567416492215
DiffCSP-gen,formula_MgZrAl3Ge_relaxed.cif,0.0002306886,-0.3675359048220629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZrAl3Ge_relaxed.cif,-0.33657482,MgZrAl3Ge,10.0,1.632993161855452
DiffCSP-gen,formula_LiMgZrIn_relaxed.cif,-8.422136e-05,-0.039648834894011,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgZrIn_relaxed.cif,-0.10857384,LiMgZrIn,12.0,0.0
DiffCSP-gen,formula_LiNbV2FeWS8_relaxed.cif,0.00026021525,-1.2205416918896612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNbV2FeWS8_relaxed.cif,-1.1639478,LiNbV2FeWS8,3.642857142857143,1.2876968840942817
DiffCSP-gen,formula_Mg3MnO6_relaxed.cif,0.99879265,-0.1420335869548893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3MnO6_relaxed.cif,-2.2908666,Mg3MnO6,3.6,1.5297058540778354
DiffCSP-gen,formula_LiMgPd2_relaxed.cif,-0.0009856783,-1.625447636456225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgPd2_relaxed.cif,-0.64130735,LiMgPd2,8.0,0.0
DiffCSP-gen,formula_LiCu5(NiO4)2_relaxed.cif,-0.0015390515,-1.7900848086453032e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu5(NiO4)2_relaxed.cif,-1.0981605,LiCu5(NiO4)2,4.25,0.9013878188659973
DiffCSP-gen,formula_Lu2TlCrSb5Se8Br_relaxed.cif,0.00046023354,-0.592523803905166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2TlCrSb5Se8Br_relaxed.cif,-1.0440578,Lu2TlCrSb5Se8Br,2.8333333333333335,1.5
DiffCSP-gen,formula_LiSiPO5_relaxed.cif,1.0002279,-1.6187629627745836,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSiPO5_relaxed.cif,-2.184202,LiSiPO5,2.0,0.8660254037844386
DiffCSP-gen,formula_LiV4TePO13_relaxed.cif,0.99966383,-0.4254993140197531,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV4TePO13_relaxed.cif,-2.3451695,LiV4TePO13,2.15,1.1521718621802912
DiffCSP-gen,formula_LiEu2SeO3_relaxed.cif,-0.0021739304,-1.7071414695410252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEu2SeO3_relaxed.cif,-2.5487907,LiEu2SeO3,4.571428571428571,2.5555062599997593
DiffCSP-gen,formula_LiHo2(ErAl2)4_relaxed.cif,-0.00036960095,-0.0127238261578095,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHo2(ErAl2)4_relaxed.cif,-0.42334616,LiHo2(ErAl2)4,9.133333333333333,1.8571184369578828
DiffCSP-gen,formula_Mg3CuAg2_relaxed.cif,-0.00018204004,-0.2791818984778709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3CuAg2_relaxed.cif,-0.17767935,Mg3CuAg2,10.666666666666666,0.4714045207910317
DiffCSP-gen,formula_LuSbRh2_relaxed.cif,-0.001501482,-6.419169898498008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuSbRh2_relaxed.cif,-0.8065001,LuSbRh2,12.0,0.0
DiffCSP-gen,formula_LuGe5_relaxed.cif,-0.0008142069,-0.4269591973219812,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuGe5_relaxed.cif,-0.20739001,LuGe5,10.0,1.1547005383792515
DiffCSP-gen,formula_MgTi2GePtS_relaxed.cif,0.0006128773,-3.744358622203349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTi2GePtS_relaxed.cif,-1.0414382,MgTi2GePtS,6.666666666666667,2.9814239699997196
DiffCSP-gen,formula_LiZnPt_relaxed.cif,-0.0023284517,-1.1267910848359317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZnPt_relaxed.cif,-0.58506763,LiZnPt,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Mg3Al2Sn_relaxed.cif,0.0011987612,-0.0340598381712689,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Al2Sn_relaxed.cif,-0.025975421,Mg3Al2Sn,12.0,0.0
DiffCSP-gen,formula_LiCr3N2_relaxed.cif,0.0027964711,-2.4116120545722843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCr3N2_relaxed.cif,-0.6024447,LiCr3N2,4.0,1.632993161855452
DiffCSP-gen,formula_LiMgPt2_relaxed.cif,-0.0018525906,-0.4184279357911348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgPt2_relaxed.cif,-0.7310231,LiMgPt2,8.0,0.0
DiffCSP-gen,formula_Mg3AlGa2_relaxed.cif,-0.0002259165,-0.1618447324879975,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3AlGa2_relaxed.cif,-0.1138283,Mg3AlGa2,11.666666666666666,0.4714045207910317
DiffCSP-gen,formula_LiSbS2_relaxed.cif,0.9990318,-0.1435974279255202,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSbS2_relaxed.cif,-0.9593322,LiSbS2,3.5,1.8027756377319946
DiffCSP-gen,formula_LiNbV2O8_relaxed.cif,1.0002,-1.439760797013564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNbV2O8_relaxed.cif,-2.5602095,LiNbV2O8,1.8333333333333333,0.8975274678557508
DiffCSP-gen,formula_LiMgIrOs_relaxed.cif,-0.00024793297,-0.3119586867315543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgIrOs_relaxed.cif,-0.055735946,LiMgIrOs,8.0,0.0
DiffCSP-gen,formula_LiTi(PdS2)2_relaxed.cif,-0.0009483546,-0.1891008099807697,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi(PdS2)2_relaxed.cif,-1.1396931,LiTi(PdS2)2,4.75,0.82915619758885
DiffCSP-gen,formula_Mg3Al2_relaxed.cif,0.0008419901,-1.471831444729391e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Al2_relaxed.cif,-0.014241695,Mg3Al2,5.8,1.6
DiffCSP-gen,formula_LiTiMnFe3O10_relaxed.cif,0.998474,-0.419919143181501,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiMnFe3O10_relaxed.cif,-1.9939257,LiTiMnFe3O10,3.0625,0.9662265521087692
DiffCSP-gen,formula_LiV2O5_relaxed.cif,0.99933374,-1.4796275940603132,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2O5_relaxed.cif,-2.3949997,LiV2O5,1.875,1.0532687216470449
DiffCSP-gen,formula_LiCuBi2OF7_relaxed.cif,1.0003808,-0.3943148951344864,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCuBi2OF7_relaxed.cif,-2.477671,LiCuBi2OF7,2.3333333333333335,1.7950549357115013
DiffCSP-gen,formula_LuAu_relaxed.cif,-0.00036855042,-3.614550286037329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuAu_relaxed.cif,-0.9154235,LuAu,8.0,0.0
DiffCSP-gen,formula_MgGeRuRh_relaxed.cif,0.00018838048,-1.652783530637855e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgGeRuRh_relaxed.cif,-0.46363273,MgGeRuRh,8.0,0.0
DiffCSP-gen,formula_MgTe3_relaxed.cif,0.9997966,-0.0426599057453112,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTe3_relaxed.cif,-0.61320865,MgTe3,3.1666666666666665,1.0671873729054748
DiffCSP-gen,formula_LiFe3H3C3O10_relaxed.cif,0.9986801,-0.9739488496809654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe3H3C3O10_relaxed.cif,-1.6493304,LiFe3H3C3O10,1.85,1.3518505834595773
DiffCSP-gen,formula_MgSn3_relaxed.cif,-0.0010201596,-4.72584457811592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSn3_relaxed.cif,-0.0003374368,MgSn3,12.0,0.0
DiffCSP-gen,formula_MgMnO3_relaxed.cif,0.99857736,-0.0957863598485731,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgMnO3_relaxed.cif,-2.1825533,MgMnO3,3.2,1.2884098726725124
DiffCSP-gen,formula_LiCuF4_relaxed.cif,1.0006108,-1.932860349011452e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCuF4_relaxed.cif,-2.1964822,LiCuF4,2.3333333333333335,1.9720265943665387
DiffCSP-gen,formula_LiNb2As2O11_relaxed.cif,0.99930465,-2.392506360031297,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNb2As2O11_relaxed.cif,-2.2424984,LiNb2As2O11,2.0,1.3693063937629153
DiffCSP-gen,formula_Mg4S3_relaxed.cif,0.35462618,-1.2932793597591523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg4S3_relaxed.cif,-1.5533584,Mg4S3,3.5,0.823754471047914
DiffCSP-gen,formula_LiSn2GeAu2_relaxed.cif,0.0003265366,-0.5920285379067324,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSn2GeAu2_relaxed.cif,-0.23810852,LiSn2GeAu2,5.666666666666667,2.3570226039551585
DiffCSP-gen,formula_LiGdScZnSbS7_relaxed.cif,0.99964964,-0.1467374026248723,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGdScZnSbS7_relaxed.cif,-1.501331,LiGdScZnSbS7,3.5,1.2583057392117916
DiffCSP-gen,formula_LiMn(CuO2)2_relaxed.cif,-0.0020926893,-1.576782944335567e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn(CuO2)2_relaxed.cif,-1.454197,LiMn(CuO2)2,4.0,0.0
DiffCSP-gen,formula_LiV6NiO12_relaxed.cif,0.9983169,-0.0503719109581713,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV6NiO12_relaxed.cif,-2.3051925,LiV6NiO12,3.05,1.359227721906819
DiffCSP-gen,formula_LiMn(FeO2)2_relaxed.cif,0.99807453,-2.062410586838429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn(FeO2)2_relaxed.cif,-1.8187399,LiMn(FeO2)2,3.75,1.7853571071357126
DiffCSP-gen,formula_Mg9FeO10_relaxed.cif,0.9999634,-3.216725966404897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg9FeO10_relaxed.cif,-2.9121435,Mg9FeO10,6.0,0.0
DiffCSP-gen,formula_LiMnNi(OF)3_relaxed.cif,0.9981425,-2.828087821293282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnNi(OF)3_relaxed.cif,-1.7861507,LiMnNi(OF)3,3.111111111111111,1.5947444549341472
DiffCSP-gen,formula_Mg3Ni13_relaxed.cif,0.0001349859,-1.542509078140793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Ni13_relaxed.cif,-0.1191805,Mg3Ni13,11.5,0.5
DiffCSP-gen,formula_LiMo3O8_relaxed.cif,0.9992069,-0.2149741406347647,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMo3O8_relaxed.cif,-1.9468062,LiMo3O8,2.4166666666666665,1.1873172373979173
DiffCSP-gen,formula_Mg3Pd_relaxed.cif,3.2186508e-06,-2.824695471837031,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Pd_relaxed.cif,-0.3726077,Mg3Pd,6.416666666666667,3.2776600732161896
DiffCSP-gen,formula_LiCu2Si3S8_relaxed.cif,1.0012002,-0.0554634030437622,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu2Si3S8_relaxed.cif,-0.9379492,LiCu2Si3S8,2.7142857142857144,1.097306535409801
DiffCSP-gen,formula_LiEuAlAg_relaxed.cif,-0.00033028424,-0.5183553223329208,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEuAlAg_relaxed.cif,-0.27229342,LiEuAlAg,8.0,0.0
DiffCSP-gen,formula_MgZr2Zn_relaxed.cif,7.338822e-05,-1.1579409865445213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZr2Zn_relaxed.cif,-0.14349355,MgZr2Zn,9.0,1.7320508075688772
DiffCSP-gen,formula_LuMg_relaxed.cif,-0.000481721,-0.3500846069291878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuMg_relaxed.cif,-0.011730522,LuMg,8.0,0.0
DiffCSP-gen,formula_LiTm5F14_relaxed.cif,1.0004674,-1.6569747791113016,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTm5F14_relaxed.cif,-4.1977315,LiTm5F14,3.4,1.7435595774162693
DiffCSP-gen,formula_LuSn_relaxed.cif,0.00027276203,-1.236331711366038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuSn_relaxed.cif,-0.6188253,LuSn,10.0,0.0
DiffCSP-gen,formula_LuAs_relaxed.cif,-0.0023660809,-5.295936390966152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuAs_relaxed.cif,-1.4548333,LuAs,6.0,0.0
DiffCSP-gen,formula_LuCl2_relaxed.cif,6.606802e-05,-1.0484144929752577,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCl2_relaxed.cif,-2.385443,LuCl2,4.0,1.5275252316519468
DiffCSP-gen,formula_LuTe3IrPb_relaxed.cif,1.0019095,-0.2805043109218675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuTe3IrPb_relaxed.cif,-0.8953389,LuTe3IrPb,3.8333333333333335,1.674979270186815
DiffCSP-gen,formula_MgP2O7_relaxed.cif,1.0001974,-1.3620217526428913,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgP2O7_relaxed.cif,-2.4871068,MgP2O7,2.2,1.7204650534085255
DiffCSP-gen,formula_LiMgSnBr4_relaxed.cif,0.99818873,-0.050203357903687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgSnBr4_relaxed.cif,-1.4013458,LiMgSnBr4,3.0714285714285716,0.9609731462195507
DiffCSP-gen,formula_MgV3O8_relaxed.cif,0.9996724,-0.4469666870757547,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgV3O8_relaxed.cif,-2.489671,MgV3O8,2.0833333333333335,1.4976833963009524
DiffCSP-gen,formula_Mn2As5O13_relaxed.cif,0.9992751,-0.8147172465285397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2As5O13_relaxed.cif,-1.6890177,Mn2As5O13,2.1,0.9949874371066201
DiffCSP-gen,formula_LiUZn2Si2HO11_relaxed.cif,0.99923086,-0.1347698883528147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiUZn2Si2HO11_relaxed.cif,-2.5355122,LiUZn2Si2HO11,2.0555555555555554,1.2680791345014808
DiffCSP-gen,formula_LiFe2Cu3F12_relaxed.cif,0.000553526,-0.161397185511979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe2Cu3F12_relaxed.cif,-2.3146029,LiFe2Cu3F12,3.3333333333333335,1.3743685418725535
DiffCSP-gen,formula_LiLaMn2BiO5_relaxed.cif,0.9978417,-0.2120675657368739,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaMn2BiO5_relaxed.cif,-2.2697473,LiLaMn2BiO5,3.3,1.004987562112089
DiffCSP-gen,formula_MgFeCuGe3O8_relaxed.cif,0.0033432096,-0.2086087922495607,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgFeCuGe3O8_relaxed.cif,-1.9320759,MgFeCuGe3O8,2.4285714285714284,1.4498416521560316
DiffCSP-gen,formula_LiFeF4_relaxed.cif,0.9989221,-0.3910699362161716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFeF4_relaxed.cif,-2.8925233,LiFeF4,4.0,1.4142135623730951
DiffCSP-gen,formula_LiTi2Fe2O5_relaxed.cif,-0.001671277,-0.2723369553480272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi2Fe2O5_relaxed.cif,-2.4192314,LiTi2Fe2O5,6.0,0.0
DiffCSP-gen,formula_MgTlCu2_relaxed.cif,-0.00022516772,-1.014904191748318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTlCu2_relaxed.cif,-0.004864216,MgTlCu2,8.0,0.0
DiffCSP-gen,formula_LuInAu2_relaxed.cif,0.0002701804,-3.689135630572197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuInAu2_relaxed.cif,-0.6616818,LuInAu2,8.0,0.0
DiffCSP-gen,formula_LiScBe2_relaxed.cif,-0.0020504221,-3.652901484753869,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiScBe2_relaxed.cif,0.36465856,LiScBe2,8.0,0.0
DiffCSP-gen,formula_LiV2AuOF5_relaxed.cif,1.0022475,-0.5745501656966984,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2AuOF5_relaxed.cif,-2.5088005,LiV2AuOF5,2.5,1.02469507659596
DiffCSP-gen,formula_Mg2H3_relaxed.cif,-0.0022966191,-17.804369373695565,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2H3_relaxed.cif,-0.26004398,Mg2H3,3.4,1.4966629547095764
DiffCSP-gen,formula_LiYTlHg_relaxed.cif,-0.0024726465,-4.0209650198936535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYTlHg_relaxed.cif,-0.40290964,LiYTlHg,7.5,0.5
DiffCSP-gen,formula_LiV2OF6_relaxed.cif,1.0002656,-2.253388944856713,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2OF6_relaxed.cif,-2.9891746,LiV2OF6,2.5,1.118033988749895
DiffCSP-gen,formula_LiSiRh2_relaxed.cif,-0.00032231957,-7.230947414407755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSiRh2_relaxed.cif,-0.8169843,LiSiRh2,8.0,0.0
DiffCSP-gen,formula_MgGa4Co3Pd2_relaxed.cif,6.95996e-05,-0.0194744987602863,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgGa4Co3Pd2_relaxed.cif,-0.37131375,MgGa4Co3Pd2,7.9,1.9209372712298547
DiffCSP-gen,formula_LiYbSmTl_relaxed.cif,-0.0012808777,-1.3477761103369548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYbSmTl_relaxed.cif,-0.22435206,LiYbSmTl,8.0,0.0
DiffCSP-gen,formula_MgMn3CrO8_relaxed.cif,0.9990338,-2.870421290364057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgMn3CrO8_relaxed.cif,-2.1115317,MgMn3CrO8,4.615384615384615,1.146128032750103
DiffCSP-gen,formula_LiCuHg4(PtO4)2_relaxed.cif,0.9969349,-0.006901938514263,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCuHg4(PtO4)2_relaxed.cif,-0.91150403,LiCuHg4(PtO4)2,2.875,0.6959705453537527
DiffCSP-gen,formula_LiYb3Cl7O_relaxed.cif,0.005632311,-0.0436873098869632,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYb3Cl7O_relaxed.cif,-2.5874627,LiYb3Cl7O,2.5833333333333335,1.440968038815882
DiffCSP-gen,formula_LiCo2Ni5O8_relaxed.cif,0.0016330592,-0.4222812556249017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCo2Ni5O8_relaxed.cif,-0.97294295,LiCo2Ni5O8,4.0625,1.2975337182516684
DiffCSP-gen,formula_LiSm(CuAs)2_relaxed.cif,0.66323936,-6.495551761449106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSm(CuAs)2_relaxed.cif,-0.70068324,LiSm(CuAs)2,7.0,3.7416573867739413
DiffCSP-gen,formula_LiH5N2_relaxed.cif,0.99938583,-0.3204068424790375,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiH5N2_relaxed.cif,-0.56680393,LiH5N2,1.625,0.8569568250501305
DiffCSP-gen,formula_Mg3Pd7_relaxed.cif,-0.00092548877,-1.0767196413342529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Pd7_relaxed.cif,-0.58486134,Mg3Pd7,11.6,0.7999999999999999
DiffCSP-gen,formula_LiMg2Ni_relaxed.cif,-0.00067878887,-9.997799778009197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2Ni_relaxed.cif,-0.14536132,LiMg2Ni,8.0,0.0
DiffCSP-gen,formula_LiRhO2_relaxed.cif,0.99650395,-1.4133663374096296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiRhO2_relaxed.cif,-1.568316,LiRhO2,6.0,0.0
DiffCSP-gen,formula_LiMgCl4_relaxed.cif,0.9977546,-2.4995523706083818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgCl4_relaxed.cif,-1.9494903,LiMgCl4,3.5,1.118033988749895
DiffCSP-gen,formula_LiNi2_relaxed.cif,-0.0019469559,-1.4596246557425256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNi2_relaxed.cif,-0.06559558,LiNi2,8.0,0.0
DiffCSP-gen,formula_LiFe4Co3Ge8_relaxed.cif,-0.0002945736,-1.112797966231804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe4Co3Ge8_relaxed.cif,-0.08532681,LiFe4Co3Ge8,8.0,0.0
DiffCSP-gen,formula_LiPtF6_relaxed.cif,0.99977577,-0.1007016100969746,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPtF6_relaxed.cif,-2.0540886,LiPtF6,2.375,1.4947825928876748
DiffCSP-gen,formula_LiV4O9_relaxed.cif,0.9993018,-0.1954951360346579,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV4O9_relaxed.cif,-2.407763,LiV4O9,1.7857142857142858,1.1450871101343858
DiffCSP-gen,formula_MgAlVO4_relaxed.cif,1.000309,-0.9350385386728476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAlVO4_relaxed.cif,-2.9292922,MgAlVO4,3.2857142857142856,1.4846149779161806
DiffCSP-gen,formula_LiTb2Te_relaxed.cif,-0.002411805,-1.4162100263947686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTb2Te_relaxed.cif,-0.7309694,LiTb2Te,10.0,0.0
DiffCSP-gen,formula_Mg5Sc_relaxed.cif,-0.0009600036,-1.16581567258368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg5Sc_relaxed.cif,-0.0148086995,Mg5Sc,12.0,0.0
DiffCSP-gen,formula_LiCuH_relaxed.cif,0.99338627,-2.1938696666810866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCuH_relaxed.cif,-0.1683802,LiCuH,4.0,1.632993161855452
DiffCSP-gen,formula_MgTlCd_relaxed.cif,-0.0013385825,-0.5894513411918078,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTlCd_relaxed.cif,0.097822964,MgTlCd,8.0,4.242640687119285
DiffCSP-gen,formula_LiHS3O11_relaxed.cif,0.9979702,-0.743548041968804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHS3O11_relaxed.cif,-1.6614581,LiHS3O11,1.625,0.9921567416492215
DiffCSP-gen,formula_MgScIn2_relaxed.cif,-0.0016444661,-5.0502033570430935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgScIn2_relaxed.cif,-0.29695377,MgScIn2,12.0,0.0
DiffCSP-gen,formula_LiZnSb2_relaxed.cif,-0.0024836734,-2.3135674596441627,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZnSb2_relaxed.cif,-0.09430198,LiZnSb2,10.0,0.0
DiffCSP-gen,formula_MgCdAu2_relaxed.cif,-0.0014611855,-4.730891250258868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCdAu2_relaxed.cif,-0.40254307,MgCdAu2,12.0,0.0
DiffCSP-gen,formula_LiTi2Cr2CuO10_relaxed.cif,0.99875283,-0.2278605746468071,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi2Cr2CuO10_relaxed.cif,-2.3717978,LiTi2Cr2CuO10,2.625,1.2686114456365274
DiffCSP-gen,formula_LiCoMo2As2SeO13_relaxed.cif,0.9994812,-0.8674939873025015,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCoMo2As2SeO13_relaxed.cif,-1.7434875,LiCoMo2As2SeO13,1.65,1.061838029079765
DiffCSP-gen,formula_MgCu6O7_relaxed.cif,-0.0015534014,-1.2526140275464743,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCu6O7_relaxed.cif,-1.1609904,MgCu6O7,3.5714285714285716,0.9035079029052513
DiffCSP-gen,formula_LiCuGeRh5_relaxed.cif,-0.0015437454,-1.26335947008288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCuGeRh5_relaxed.cif,-0.25121033,LiCuGeRh5,11.25,0.9682458365518543
DiffCSP-gen,formula_Mg3(CuO2)5_relaxed.cif,1.0009838,-0.0360052577952267,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3(CuO2)5_relaxed.cif,-1.5032197,Mg3(CuO2)5,3.111111111111111,0.8089010988089465
DiffCSP-gen,formula_Lu2Ga5_relaxed.cif,-0.00072718784,-7.587435093465962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2Ga5_relaxed.cif,-0.5409072,Lu2Ga5,10.428571428571429,0.49487165930539345
DiffCSP-gen,formula_Lu4Cd_relaxed.cif,-0.00075644255,-0.0733049835998654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu4Cd_relaxed.cif,-0.09885113,Lu4Cd,5.6,3.4409301068170506
DiffCSP-gen,formula_LuSnRu2_relaxed.cif,-0.00045467913,-1.1919521867691947e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuSnRu2_relaxed.cif,-0.4399929,LuSnRu2,8.0,0.0
DiffCSP-gen,formula_LiPO3_relaxed.cif,1.0003504,-1.576422564232381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPO3_relaxed.cif,-2.6738162,LiPO3,2.15,1.1521718621802912
DiffCSP-gen,formula_Lu2Cu2Si3Au_relaxed.cif,0.0004286319,-0.5861858823280979,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2Cu2Si3Au_relaxed.cif,-0.636783,Lu2Cu2Si3Au,6.25,3.992179855667828
DiffCSP-gen,formula_LiMg7N3O5_relaxed.cif,0.9986005,-0.0522898325530637,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg7N3O5_relaxed.cif,-2.1275485,LiMg7N3O5,5.8125,0.7261843774138906
DiffCSP-gen,formula_LiV4F11_relaxed.cif,1.0013992,-0.1497064320980088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV4F11_relaxed.cif,-3.1413128,LiV4F11,3.4375,1.4563975247163805
DiffCSP-gen,formula_LuTlO2_relaxed.cif,1.0000957,-1.2416925453967134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuTlO2_relaxed.cif,-2.8031874,LuTlO2,4.5,1.5
DiffCSP-gen,formula_LuHg_relaxed.cif,-0.0012770817,-5.487143518804888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuHg_relaxed.cif,-0.4564304,LuHg,8.0,0.0
DiffCSP-gen,formula_LiLaAl2GaNi4_relaxed.cif,-0.0015401617,-0.0271242210131829,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaAl2GaNi4_relaxed.cif,-0.5219724,LiLaAl2GaNi4,6.333333333333333,1.7638342073763937
DiffCSP-gen,formula_Mn2Al(NiH)5_relaxed.cif,-0.0011838228,-0.076874804508748,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2Al(NiH)5_relaxed.cif,-0.24205658,Mn2Al(NiH)5,3.8461538461538463,2.9831876045638945
DiffCSP-gen,formula_LiV2Si3HO13_relaxed.cif,0.9991931,-1.061797685323791,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2Si3HO13_relaxed.cif,-2.4033704,LiV2Si3HO13,2.0,1.224744871391589
DiffCSP-gen,formula_MgSiP3(HO4)3_relaxed.cif,0.9996517,-0.9376998388294382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSiP3(HO4)3_relaxed.cif,-2.4702744,MgSiP3(HO4)3,1.95,1.116915395184434
DiffCSP-gen,formula_LiEr2ZnGa5FeCuB2_relaxed.cif,-0.0010699593,-0.0223471245264485,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEr2ZnGa5FeCuB2_relaxed.cif,-0.37609243,LiEr2ZnGa5FeCuB2,4.230769230769231,3.445260873316722
DiffCSP-gen,formula_LiDyNCl_relaxed.cif,0.99755955,-1.169801814445773,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiDyNCl_relaxed.cif,-1.8269385,LiDyNCl,5.25,1.299038105676658
DiffCSP-gen,formula_LiSc2Tl2AgF13_relaxed.cif,1.000664,-0.4957706961433585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSc2Tl2AgF13_relaxed.cif,-3.0385036,LiSc2Tl2AgF13,2.736842105263158,1.481183924154767
DiffCSP-gen,formula_Mn2FeRh_relaxed.cif,-0.0015899092,-6.083729464406328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2FeRh_relaxed.cif,-0.11668874,Mn2FeRh,12.0,0.0
DiffCSP-gen,formula_LiSmGd2(TiSe4)2_relaxed.cif,0.00036590546,-0.0260039527927055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSmGd2(TiSe4)2_relaxed.cif,-1.7629364,LiSmGd2(TiSe4)2,4.0,1.647508942095828
DiffCSP-gen,formula_LiGa4TeO8_relaxed.cif,0.99774826,-4.800285360813863,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGa4TeO8_relaxed.cif,-2.1152391,LiGa4TeO8,3.0714285714285716,0.7985957062499248
DiffCSP-gen,formula_LiFe4F11_relaxed.cif,1.0006926,-0.1608993182670066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe4F11_relaxed.cif,-2.7418833,LiFe4F11,2.8125,1.589762167747113
DiffCSP-gen,formula_LuZrAu2_relaxed.cif,-0.00014114752,-0.4602127915151847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuZrAu2_relaxed.cif,-0.76556313,LuZrAu2,8.0,0.0
DiffCSP-gen,formula_LuRh3_relaxed.cif,-0.0016510338,4.942464606381779e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuRh3_relaxed.cif,-0.6153635,LuRh3,12.0,0.0
DiffCSP-gen,formula_Mg3Zr(SiNi)4_relaxed.cif,-1.2412667e-05,-0.0092803255953682,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Zr(SiNi)4_relaxed.cif,-0.57370937,Mg3Zr(SiNi)4,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_LuCoSi_relaxed.cif,0.0011676103,-1.3615731868832353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCoSi_relaxed.cif,-0.76889193,LuCoSi,6.0,4.242640687119285
DiffCSP-gen,formula_LuTc_relaxed.cif,-0.0009547137,-6.654085158710015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuTc_relaxed.cif,0.03027387,LuTc,8.0,0.0
DiffCSP-gen,formula_MgAlCd2_relaxed.cif,-0.0003929399,-0.0067089879753404,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAlCd2_relaxed.cif,-0.0011105984,MgAlCd2,12.0,0.0
DiffCSP-gen,formula_MgTlGe_relaxed.cif,-0.0015147105,-0.4670455701747611,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTlGe_relaxed.cif,-0.049570292,MgTlGe,3.3333333333333335,1.247219128924647
DiffCSP-gen,formula_LiMn2AgPtO5_relaxed.cif,-0.0024153255,-4.971834253748307,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn2AgPtO5_relaxed.cif,-1.4029802,LiMn2AgPtO5,4.2,1.661324772583615
DiffCSP-gen,formula_LiTaO3_relaxed.cif,0.99997604,-0.587088198400934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTaO3_relaxed.cif,-3.0727007,LiTaO3,4.4,1.0198039027185568
DiffCSP-gen,formula_LiTiAl2Bi2WO13_relaxed.cif,0.9994328,-0.3148531381550193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiAl2Bi2WO13_relaxed.cif,-2.3585927,LiTiAl2Bi2WO13,2.7,1.5198684153570663
DiffCSP-gen,formula_LiCuAgMoO6_relaxed.cif,0.0034952126,-1.3533751293740783,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCuAgMoO6_relaxed.cif,-1.4672599,LiCuAgMoO6,2.2,1.3266499161421599
DiffCSP-gen,formula_LiSi3(PO4)3_relaxed.cif,1.0011977,-1.0066121285931775,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSi3(PO4)3_relaxed.cif,-2.6606715,LiSi3(PO4)3,2.3157894736842106,0.9206766149755737
DiffCSP-gen,formula_LiTm2Mg_relaxed.cif,-0.00089593977,-5.89131597807411e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTm2Mg_relaxed.cif,0.13312462,LiTm2Mg,8.0,0.0
DiffCSP-gen,formula_LiNbRuAu_relaxed.cif,-0.00080355257,-9.212138449265337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNbRuAu_relaxed.cif,-0.13676274,LiNbRuAu,8.0,0.0
DiffCSP-gen,formula_LiMg2In3_relaxed.cif,-0.0006646402,-0.0212032396442019,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2In3_relaxed.cif,-0.13058361,LiMg2In3,12.0,0.0
DiffCSP-gen,formula_Mn2In4CuSb2As_relaxed.cif,-0.00089696795,-0.4797071200309064,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2In4CuSb2As_relaxed.cif,-0.0059284717,Mn2In4CuSb2As,5.3,2.4515301344262523
DiffCSP-gen,formula_LiNi2As9_relaxed.cif,-0.0022200048,-0.6222216375526497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNi2As9_relaxed.cif,-0.17142217,LiNi2As9,5.0,1.7320508075688772
DiffCSP-gen,formula_LuGaNi_relaxed.cif,-0.0015733391,-8.699379397579435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuGaNi_relaxed.cif,-0.6670673,LuGaNi,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_LiTiCo2Pb3O8_relaxed.cif,0.003303457,-1.6321463641644085,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiCo2Pb3O8_relaxed.cif,-1.7695954,LiTiCo2Pb3O8,2.466666666666667,1.2578641509408806
DiffCSP-gen,formula_LiGaCo5NiO12_relaxed.cif,-0.0018877164,-0.0719156415992781,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGaCo5NiO12_relaxed.cif,-1.366201,LiGaCo5NiO12,4.35,1.152171862180291
DiffCSP-gen,formula_LiGe2Se3I_relaxed.cif,0.995126,-2.517329737409655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGe2Se3I_relaxed.cif,-0.73557746,LiGe2Se3I,3.142857142857143,0.6388765649999399
DiffCSP-gen,formula_Lu5I13_relaxed.cif,0.99943376,-0.0134647878555578,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu5I13_relaxed.cif,-1.2740253,Lu5I13,2.8333333333333335,1.5
DiffCSP-gen,formula_LiEr2Mg2Ag_relaxed.cif,-0.0003720969,-0.2732010788651678,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEr2Mg2Ag_relaxed.cif,-0.15645798,LiEr2Mg2Ag,6.333333333333333,2.1343747458109497
DiffCSP-gen,formula_Mg2Ag_relaxed.cif,0.00010743737,-0.7091335881668008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Ag_relaxed.cif,-0.15375625,Mg2Ag,8.0,0.0
DiffCSP-gen,formula_MgGeH2(NO3)2_relaxed.cif,0.99870324,-0.4204556822771997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgGeH2(NO3)2_relaxed.cif,-1.4743607,MgGeH2(NO3)2,1.75,1.0103629710818451
DiffCSP-gen,formula_LiGdCdSi_relaxed.cif,-0.0008188933,-2.2277637873670755,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGdCdSi_relaxed.cif,-0.42306736,LiGdCdSi,8.0,0.0
DiffCSP-gen,formula_LiP6N11O2_relaxed.cif,1.0009056,-0.4864644087298722,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiP6N11O2_relaxed.cif,-0.5536618,LiP6N11O2,2.4,0.8602325267042626
DiffCSP-gen,formula_LiYAgP2_relaxed.cif,1.0015159,-1.2276950546056486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYAgP2_relaxed.cif,-0.87246597,LiYAgP2,4.4,0.7999999999999999
DiffCSP-gen,formula_Mg3Sn4_relaxed.cif,-2.2172928e-05,-0.47251329702968,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Sn4_relaxed.cif,-0.08113969,Mg3Sn4,7.428571428571429,0.4948716593053935
DiffCSP-gen,formula_MgScAlZn5_relaxed.cif,-0.000946749,-0.025824306700745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgScAlZn5_relaxed.cif,-0.2424938,MgScAlZn5,11.5,0.8660254037844386
DiffCSP-gen,formula_LiCo5(PO6)2_relaxed.cif,1.0002267,-0.2045104960061425,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCo5(PO6)2_relaxed.cif,-1.8624215,LiCo5(PO6)2,2.4,1.562049935181331
DiffCSP-gen,formula_LuAl9Fe2_relaxed.cif,0.0001343824,-1.4630583554195222,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuAl9Fe2_relaxed.cif,-0.33789697,LuAl9Fe2,5.583333333333333,3.040239391159117
DiffCSP-gen,formula_MgSc_relaxed.cif,-0.0011094287,-1.080664483536785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSc_relaxed.cif,0.029895753,MgSc,12.0,0.0
DiffCSP-gen,formula_MgPbO3_relaxed.cif,0.99811244,-0.061986644776067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgPbO3_relaxed.cif,-2.0156133,MgPbO3,4.6,1.2
DiffCSP-gen,formula_LiZn5O6_relaxed.cif,0.9965222,-0.0948660515425952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZn5O6_relaxed.cif,-1.7754775,LiZn5O6,4.0,0.0
DiffCSP-gen,formula_LiLu2Pd_relaxed.cif,-0.000922814,-5.89899878965427e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLu2Pd_relaxed.cif,-0.5052514,LiLu2Pd,8.0,0.0
DiffCSP-gen,formula_LiTaV(FeO3)4_relaxed.cif,1.0008003,-0.2976266601885038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTaV(FeO3)4_relaxed.cif,-2.1516232,LiTaV(FeO3)4,3.1052631578947367,1.2934953397310007
DiffCSP-gen,formula_LiCo4PtO7_relaxed.cif,-0.00041383132,-5.877002714101917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCo4PtO7_relaxed.cif,-1.3341527,LiCo4PtO7,3.3076923076923075,0.910166120476864
DiffCSP-gen,formula_LiMg3MnZnCr2B_relaxed.cif,-0.0005985312,-0.2849460590832424,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg3MnZnCr2B_relaxed.cif,0.26953855,LiMg3MnZnCr2B,2.3333333333333335,2.260776661041756
DiffCSP-gen,formula_LiVCr2GaS9_relaxed.cif,0.0001007691,-1.4945606671321443,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiVCr2GaS9_relaxed.cif,-1.0915074,LiVCr2GaS9,3.2857142857142856,1.4846149779161806
DiffCSP-gen,formula_Mg5Cd(Bi2Sb)2_relaxed.cif,-0.00041201338,-0.507884872078252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg5Cd(Bi2Sb)2_relaxed.cif,-0.17561871,Mg5Cd(Bi2Sb)2,4.833333333333333,1.1426091000668408
DiffCSP-gen,formula_LiHo2Cu_relaxed.cif,-0.00018925965,-6.424578639978835e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHo2Cu_relaxed.cif,-0.0550503,LiHo2Cu,8.0,0.0
DiffCSP-gen,formula_LiMnAlP2HO10_relaxed.cif,1.0008577,-0.83490565126105,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnAlP2HO10_relaxed.cif,-2.323989,LiMnAlP2HO10,1.8125,1.2854352375751958
DiffCSP-gen,formula_LiV2Zn2Mo2O13_relaxed.cif,0.9990667,-1.0214154777264617,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2Zn2Mo2O13_relaxed.cif,-2.0974925,LiV2Zn2Mo2O13,2.0,0.8944271909999159
DiffCSP-gen,formula_LiV3O7_relaxed.cif,0.9994966,-0.1819150573272996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3O7_relaxed.cif,-2.4008136,LiV3O7,2.4545454545454546,0.9875254992000196
DiffCSP-gen,formula_Mg3Cu3O8_relaxed.cif,1.0001937,-0.0683226138485088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Cu3O8_relaxed.cif,-1.7091329,Mg3Cu3O8,3.142857142857143,1.505093393264677
DiffCSP-gen,formula_LiTmMg4_relaxed.cif,-0.00011708215,-0.1117245494157508,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTmMg4_relaxed.cif,-0.00025227666,LiTmMg4,11.333333333333334,1.4907119849998596
DiffCSP-gen,formula_LiMnSnPt_relaxed.cif,-0.0002587065,-7.32725910481817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnSnPt_relaxed.cif,-0.40271646,LiMnSnPt,8.0,0.0
DiffCSP-gen,formula_Mg3Pb_relaxed.cif,-0.00030839816,-8.535791770675155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Pb_relaxed.cif,-0.016996115,Mg3Pb,12.0,0.0
DiffCSP-gen,formula_Mg2Zr2VRuO12_relaxed.cif,0.9996475,-0.3195260811402908,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Zr2VRuO12_relaxed.cif,-2.635571,Mg2Zr2VRuO12,3.0,1.6666666666666667
DiffCSP-gen,formula_LiTbYGe_relaxed.cif,-0.00028169528,-1.3456259221313156,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTbYGe_relaxed.cif,-0.51834,LiTbYGe,8.0,0.0
DiffCSP-gen,formula_LiTiCu4MoO7_relaxed.cif,-0.0008660257,-3.82280990101706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiCu4MoO7_relaxed.cif,-1.7133415,LiTiCu4MoO7,3.0,1.0690449676496976
DiffCSP-gen,formula_Lu2TiIn_relaxed.cif,8.198246e-05,-1.364750776193357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2TiIn_relaxed.cif,-0.17351072,Lu2TiIn,12.0,0.0
DiffCSP-gen,formula_Lu3InB_relaxed.cif,-0.0005468987,-1.0119175351383069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu3InB_relaxed.cif,-0.35485095,Lu3InB,4.8,3.919183588453085
DiffCSP-gen,formula_LiScInPt_relaxed.cif,-0.002002038,-9.167826505663677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiScInPt_relaxed.cif,-0.7419554,LiScInPt,8.0,0.0
DiffCSP-gen,formula_LiMg3_relaxed.cif,-0.0014938712,-1.8124404558782325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg3_relaxed.cif,-0.028258711,LiMg3,12.0,0.0
DiffCSP-gen,formula_LiUS2_relaxed.cif,-0.00095232204,-1.2128391887117737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiUS2_relaxed.cif,-1.717387,LiUS2,6.0,0.0
DiffCSP-gen,formula_Mg2USe8_relaxed.cif,0.00071247667,-0.9558238429576223,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2USe8_relaxed.cif,-1.1228938,Mg2USe8,4.7272727272727275,1.5427784316797402
DiffCSP-gen,formula_LiI2_relaxed.cif,-0.0028133392,-0.1537390412934864,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiI2_relaxed.cif,-0.86563396,LiI2,4.0,1.4142135623730951
DiffCSP-gen,formula_LiSmSeO_relaxed.cif,0.99919426,-0.95597572270941,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSmSeO_relaxed.cif,-2.6533394,LiSmSeO,5.0,1.7320508075688772
DiffCSP-gen,formula_Mg3Ti_relaxed.cif,0.00055878237,-1.9668961142639805,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Ti_relaxed.cif,0.13956052,Mg3Ti,8.0,0.0
DiffCSP-gen,formula_LiGd2MnO5_relaxed.cif,0.99998486,-0.2503298758738123,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGd2MnO5_relaxed.cif,-3.0524228,LiGd2MnO5,2.5555555555555554,1.8324913891634047
DiffCSP-gen,formula_LuZrAgRu_relaxed.cif,-0.0014131293,-3.669273798110317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuZrAgRu_relaxed.cif,-0.3825369,LuZrAgRu,8.0,0.0
DiffCSP-gen,formula_LiV3OF7_relaxed.cif,1.0009645,-0.1871484546421256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3OF7_relaxed.cif,-3.0644557,LiV3OF7,3.4166666666666665,1.1873172373979173
DiffCSP-gen,formula_LiV3FeO4F7_relaxed.cif,1.0020602,-0.7917094011418672,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3FeO4F7_relaxed.cif,-2.7653472,LiV3FeO4F7,2.3125,1.2103072956898178
DiffCSP-gen,formula_Mg2Ga_relaxed.cif,-0.00013444945,-1.2530872411409757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Ga_relaxed.cif,-0.13194564,Mg2Ga,12.0,0.0
DiffCSP-gen,formula_LiNbSnGe(HO3)3_relaxed.cif,0.9993694,-2.337244849495298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNbSnGe(HO3)3_relaxed.cif,-2.0683024,LiNbSnGe(HO3)3,2.1875,1.5499495959546556
DiffCSP-gen,formula_LiTbBr2_relaxed.cif,-0.0027974397,-0.0402534059173499,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTbBr2_relaxed.cif,-1.2656065,LiTbBr2,4.0,1.7320508075688772
DiffCSP-gen,formula_MgBi3Se3S_relaxed.cif,0.9981699,-1.271121144830633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgBi3Se3S_relaxed.cif,-0.74406576,MgBi3Se3S,3.125,1.165922381636102
DiffCSP-gen,formula_LiPrBiWO6_relaxed.cif,0.9996747,-1.8955817296905124,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPrBiWO6_relaxed.cif,-2.5179338,LiPrBiWO6,3.0,1.7320508075688772
DiffCSP-gen,formula_Mg2Al3_relaxed.cif,0.0007710643,-1.4066239745163286e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Al3_relaxed.cif,0.031774804,Mg2Al3,12.0,0.0
DiffCSP-gen,formula_LiV3F11_relaxed.cif,1.0022573,-0.1585982733252876,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3F11_relaxed.cif,-3.120292,LiV3F11,2.7333333333333334,1.5260697523012796
DiffCSP-gen,formula_LiCu3WO7_relaxed.cif,0.00027830526,-0.8646078470770667,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu3WO7_relaxed.cif,-1.4381905,LiCu3WO7,3.1666666666666665,1.0671873729054748
DiffCSP-gen,formula_Mn2Pd3_relaxed.cif,-0.0004939623,-5.062215662610588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2Pd3_relaxed.cif,-0.23448396,Mn2Pd3,9.6,1.624807680927192
DiffCSP-gen,formula_LiHfAg11Ge7_relaxed.cif,0.00036615878,-0.3686215474654377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHfAg11Ge7_relaxed.cif,0.033373803,LiHfAg11Ge7,7.4,2.596150997149434
DiffCSP-gen,formula_LiMg5_relaxed.cif,0.00032190979,-1.659002388911291e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg5_relaxed.cif,-0.02106677,LiMg5,12.0,0.0
DiffCSP-gen,formula_LiTl2MoCl6_relaxed.cif,1.0013492,-1.3905382337474117,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTl2MoCl6_relaxed.cif,-1.51754,LiTl2MoCl6,4.8,3.919183588453085
DiffCSP-gen,formula_LiV3OF11_relaxed.cif,1.0016904,-0.8695741355496068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3OF11_relaxed.cif,-2.9938247,LiV3OF11,2.25,0.82915619758885
DiffCSP-gen,formula_MgZr_relaxed.cif,0.00037931278,-8.870307656484746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZr_relaxed.cif,0.008955672,MgZr,12.0,0.0
DiffCSP-gen,formula_LiV2O6_relaxed.cif,1.0001303,-0.9291898805430298,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2O6_relaxed.cif,-2.1973512,LiV2O6,1.7222222222222223,0.9312808119022339
DiffCSP-gen,formula_LiPmCuAg_relaxed.cif,-0.0013366416,-0.9132902824087772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPmCuAg_relaxed.cif,-0.18541986,LiPmCuAg,8.0,0.0
DiffCSP-gen,formula_MgTlCdAg_relaxed.cif,-0.00048119575,-0.2457606030121454,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTlCdAg_relaxed.cif,-0.037398607,MgTlCdAg,12.0,0.0
DiffCSP-gen,formula_LiCu3_relaxed.cif,0.0064434186,-8.631196250535729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu3_relaxed.cif,-0.034624845,LiCu3,12.0,0.0
DiffCSP-gen,formula_LiTiInCoSiNi6B2SbC2_relaxed.cif,-0.0010047145,-1.0222028644908476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiInCoSiNi6B2SbC2_relaxed.cif,-0.31788558,LiTiInCoSiNi6B2SbC2,2.5625,1.5799030824705673
DiffCSP-gen,formula_LiCo4O9_relaxed.cif,0.9957808,-0.1280603652335806,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCo4O9_relaxed.cif,-1.1170719,LiCo4O9,2.5714285714285716,1.2371791482634837
DiffCSP-gen,formula_MgAgGeAu3_relaxed.cif,0.0014766566,-0.2983929809299905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAgGeAu3_relaxed.cif,-0.22415845,MgAgGeAu3,11.5,0.7637626158259734
DiffCSP-gen,formula_Lu2SnPd2_relaxed.cif,0.0006952919,-7.649836051836878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2SnPd2_relaxed.cif,-0.9401468,Lu2SnPd2,6.8,1.9390719429665317
DiffCSP-gen,formula_LiTi4Sn11_relaxed.cif,0.0006607324,-0.3673967579989347,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi4Sn11_relaxed.cif,-0.24395612,LiTi4Sn11,7.375,1.899835519196333
DiffCSP-gen,formula_LiNdHgGe_relaxed.cif,-0.0012387894,-0.0399541839708466,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNdHgGe_relaxed.cif,-0.52549547,LiNdHgGe,5.75,1.7853571071357126
DiffCSP-gen,formula_LiV3F8_relaxed.cif,1.0008327,-0.0691229834438971,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3F8_relaxed.cif,-3.1249025,LiV3F8,4.0,1.4142135623730951
DiffCSP-gen,formula_MgInHg4_relaxed.cif,-0.0030161254,-0.4239296185583429,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgInHg4_relaxed.cif,-0.08090119,MgInHg4,7.333333333333333,2.6874192494328497
DiffCSP-gen,formula_LiSmTmTl_relaxed.cif,-0.0010210797,-1.2284861530043668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSmTmTl_relaxed.cif,-0.17038134,LiSmTmTl,8.0,0.0
DiffCSP-gen,formula_Mg3In4Se7_relaxed.cif,0.9981499,-0.5513159097164061,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3In4Se7_relaxed.cif,-0.7413032,Mg3In4Se7,4.5,0.9819805060619657
DiffCSP-gen,formula_Lu4Ga7C2_relaxed.cif,0.00032722205,-0.1892420675244935,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu4Ga7C2_relaxed.cif,-0.53324723,Lu4Ga7C2,2.8461538461538463,1.8332885058173827
DiffCSP-gen,formula_Mg2CrO3_relaxed.cif,0.9981698,-2.596258064943292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2CrO3_relaxed.cif,-2.5845342,Mg2CrO3,4.666666666666667,0.4714045207910317
DiffCSP-gen,formula_Mn2FeCo3_relaxed.cif,-0.0023038462,-0.1214162390224849,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2FeCo3_relaxed.cif,0.02765584,Mn2FeCo3,8.0,1.0
DiffCSP-gen,formula_LiZrZn2_relaxed.cif,-0.0020365752,-0.4621590610370505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZrZn2_relaxed.cif,-0.21956825,LiZrZn2,8.0,0.0
DiffCSP-gen,formula_MgAlAu2_relaxed.cif,0.00082075596,-0.1978405586676487,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAlAu2_relaxed.cif,-0.48790428,MgAlAu2,8.0,0.0
DiffCSP-gen,formula_LiTmRu2_relaxed.cif,-0.0015454665,-1.2740630791424687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTmRu2_relaxed.cif,0.14637613,LiTmRu2,8.0,0.0
DiffCSP-gen,formula_Lu2Co6Si5_relaxed.cif,0.0010822713,-1.1482375481702277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2Co6Si5_relaxed.cif,-0.6915052,Lu2Co6Si5,5.6923076923076925,2.699989042274499
DiffCSP-gen,formula_Mg3CdSeS3_relaxed.cif,1.000179,-8.309707501083605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3CdSeS3_relaxed.cif,-1.4734366,Mg3CdSeS3,6.0,0.0
DiffCSP-gen,formula_LiZnC2(N2Cl)2_relaxed.cif,0.9984276,-1.1086485328643747,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZnC2(N2Cl)2_relaxed.cif,-0.37639183,LiZnC2(N2Cl)2,1.5,0.6708203932499369
DiffCSP-gen,formula_MgMn(CoSi2)2_relaxed.cif,0.0008879714,-0.0923737634088251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgMn(CoSi2)2_relaxed.cif,-0.39159888,MgMn(CoSi2)2,4.375,1.3169567191065923
DiffCSP-gen,formula_MgTl3_relaxed.cif,-0.00014962256,-0.0573222817753107,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTl3_relaxed.cif,0.056049883,MgTl3,12.0,0.0
DiffCSP-gen,formula_LuPRh_relaxed.cif,-0.0014920495,-8.469523217853559e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuPRh_relaxed.cif,-1.2696474,LuPRh,6.0,4.242640687119285
DiffCSP-gen,formula_LiTiNi2Ge5BPt2_relaxed.cif,-0.0008747764,-0.1148773420904263,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiNi2Ge5BPt2_relaxed.cif,-0.4533251,LiTiNi2Ge5BPt2,3.9166666666666665,2.43099202430247
DiffCSP-gen,formula_LiCoP2O7F_relaxed.cif,1.0004507,-0.3328086458031907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCoP2O7F_relaxed.cif,-2.3288763,LiCoP2O7F,2.1666666666666665,1.3437096247164249
DiffCSP-gen,formula_MgU2Fe3Ni5O7_relaxed.cif,2.2731721e-05,-3.802692861365668,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgU2Fe3Ni5O7_relaxed.cif,-1.3545561,MgU2Fe3Ni5O7,2.888888888888889,1.0999438818457405
DiffCSP-gen,formula_MgRu_relaxed.cif,-0.0008037463,-3.3407597527666097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgRu_relaxed.cif,-0.012691766,MgRu,12.0,0.0
DiffCSP-gen,formula_LiSb2H7O10_relaxed.cif,1.0002385,-0.4150722210333944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSb2H7O10_relaxed.cif,-1.4975867,LiSb2H7O10,1.8,1.469693845669907
DiffCSP-gen,formula_MgH15C4_relaxed.cif,0.9999751,-0.5140749354631913,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgH15C4_relaxed.cif,-0.294112,MgH15C4,1.55,1.116915395184434
DiffCSP-gen,formula_Lu2CoGe6_relaxed.cif,-0.0007726401,-0.040357966256897,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2CoGe6_relaxed.cif,-0.4827212,Lu2CoGe6,5.055555555555555,3.0996813854585157
DiffCSP-gen,formula_LiTiMn3O9F_relaxed.cif,0.9989613,-0.23798862471932,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiMn3O9F_relaxed.cif,-1.9331366,LiTiMn3O9F,2.2,1.16619037896906
DiffCSP-gen,formula_LiLaCrO3_relaxed.cif,0.9996151,-0.8469887084186282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaCrO3_relaxed.cif,-2.7341163,LiLaCrO3,3.3333333333333335,0.7453559924999298
DiffCSP-gen,formula_Mg2MnVO5_relaxed.cif,0.9994532,-0.6647758532875238,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2MnVO5_relaxed.cif,-2.5859065,Mg2MnVO5,3.3333333333333335,1.4142135623730954
DiffCSP-gen,formula_Mg(MnS2)2_relaxed.cif,0.0013643168,-1.658027621532399e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg(MnS2)2_relaxed.cif,-1.1058477,Mg(MnS2)2,4.571428571428571,0.9035079029052514
DiffCSP-gen,formula_LiPb_relaxed.cif,-0.0017225146,-6.91254102947281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPb_relaxed.cif,-0.3169603,LiPb,8.0,0.0
DiffCSP-gen,formula_MgMn2AgCl6_relaxed.cif,1.0009284,-0.0517846806596339,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgMn2AgCl6_relaxed.cif,-1.5548358,MgMn2AgCl6,4.5,1.284523257866513
DiffCSP-gen,formula_MgCu7O8_relaxed.cif,-0.0008480549,-1.9199638689631728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCu7O8_relaxed.cif,-1.1007816,MgCu7O8,4.0,0.0
DiffCSP-gen,formula_LiPt2W_relaxed.cif,-0.0002806671,-8.887279466491329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPt2W_relaxed.cif,-0.3498732,LiPt2W,12.0,0.0
DiffCSP-gen,formula_Mg2Cu3As2_relaxed.cif,-0.00020855293,-1.6075235683097973,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Cu3As2_relaxed.cif,-0.25545117,Mg2Cu3As2,7.285714285714286,2.7105237087157534
DiffCSP-gen,formula_LiV5O5F7_relaxed.cif,1.0008172,-0.1222143048029667,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV5O5F7_relaxed.cif,-2.8622768,LiV5O5F7,3.388888888888889,1.532568247125969
DiffCSP-gen,formula_LiTl_relaxed.cif,-0.0014976263,-9.083064766890012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTl_relaxed.cif,-0.21785048,LiTl,8.0,0.0
DiffCSP-gen,formula_LiMnBe2_relaxed.cif,-0.0028511547,-2.639100705868328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnBe2_relaxed.cif,-0.0017277449,LiMnBe2,8.0,0.0
DiffCSP-gen,formula_MgMn3ZnO4_relaxed.cif,-0.0036290623,-0.9710809998906976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgMn3ZnO4_relaxed.cif,-1.929778,MgMn3ZnO4,4.222222222222222,1.7497795275581802
DiffCSP-gen,formula_LiGa2Ni_relaxed.cif,-0.0021356978,-0.0481054738019933,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGa2Ni_relaxed.cif,-0.37698686,LiGa2Ni,12.0,0.0
DiffCSP-gen,formula_LiHfCoAu_relaxed.cif,-0.0011018477,-1.6077948045821524,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHfCoAu_relaxed.cif,-0.35773218,LiHfCoAu,8.0,0.0
DiffCSP-gen,formula_LiZr4OF11_relaxed.cif,1.0002222,-0.0940089314449612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZr4OF11_relaxed.cif,-3.759691,LiZr4OF11,3.0588235294117645,1.7977302105807207
DiffCSP-gen,formula_LuPd_relaxed.cif,-0.0002797693,-0.8671526670838315,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuPd_relaxed.cif,-0.9367877,LuPd,8.0,0.0
DiffCSP-gen,formula_MgUZnSnO6_relaxed.cif,0.999032,-1.228289257567871,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgUZnSnO6_relaxed.cif,-2.675694,MgUZnSnO6,2.5,1.284523257866513
DiffCSP-gen,formula_LiCu9O10_relaxed.cif,-0.0019673966,-0.0436439952250796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu9O10_relaxed.cif,-0.96536016,LiCu9O10,3.9,0.3
DiffCSP-gen,formula_MgSnPb2_relaxed.cif,-0.0013279766,-0.0180237190773994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSnPb2_relaxed.cif,-0.049635887,MgSnPb2,9.0,1.7320508075688772
DiffCSP-gen,formula_Mg3Co13SnB3_relaxed.cif,3.4049153e-06,-1.296255136421251e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Co13SnB3_relaxed.cif,-0.12144755,Mg3Co13SnB3,5.05,3.814118508908709
DiffCSP-gen,formula_LiTi2NbV2O10_relaxed.cif,1.0001874,-0.4271653672967709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi2NbV2O10_relaxed.cif,-2.930944,LiTi2NbV2O10,2.75,0.9682458365518543
DiffCSP-gen,formula_LuZnGe_relaxed.cif,-0.0007116571,-6.03510168961024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuZnGe_relaxed.cif,-0.60677385,LuZnGe,6.0,2.8284271247461903
DiffCSP-gen,formula_LiMnF4_relaxed.cif,0.9981843,-1.2987590844548489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnF4_relaxed.cif,-2.9039357,LiMnF4,2.1666666666666665,1.2801909579781012
DiffCSP-gen,formula_LiGeRu_relaxed.cif,0.0015635937,-1.0096079261101996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGeRu_relaxed.cif,-0.3300441,LiGeRu,8.0,2.943920288775949
DiffCSP-gen,formula_LiSn2F7_relaxed.cif,1.0000974,-1.297934903361089,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSn2F7_relaxed.cif,-2.832863,LiSn2F7,2.2,1.5362291495737217
DiffCSP-gen,formula_MgGaPdRu_relaxed.cif,0.00041361526,4.1724102444567535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgGaPdRu_relaxed.cif,-0.47434565,MgGaPdRu,8.0,0.0
DiffCSP-gen,formula_Mg5Al_relaxed.cif,0.00052202865,-1.3112640810725616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg5Al_relaxed.cif,-0.016513765,Mg5Al,12.0,0.0
DiffCSP-gen,formula_LiYMgZn_relaxed.cif,-0.0021423511,-8.355264509483475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYMgZn_relaxed.cif,-0.18843691,LiYMgZn,8.0,0.0
DiffCSP-gen,formula_MgSnPd2_relaxed.cif,-7.1089715e-05,2.9714357974567282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSnPd2_relaxed.cif,-0.63882154,MgSnPd2,8.0,0.0
DiffCSP-gen,formula_LiMg2Fe3O8_relaxed.cif,0.9952725,-2.168950512156384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2Fe3O8_relaxed.cif,-2.043082,LiMg2Fe3O8,4.142857142857143,1.5518257844571737
DiffCSP-gen,formula_MgSc2Si2Pd_relaxed.cif,-0.0004905313,-0.1395536374802038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSc2Si2Pd_relaxed.cif,-0.7536783,MgSc2Si2Pd,5.333333333333333,2.560381915956203
DiffCSP-gen,formula_LiY6VO11F_relaxed.cif,0.9986043,-1.4719792876549884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiY6VO11F_relaxed.cif,-3.6129537,LiY6VO11F,3.4,1.6552945357246849
DiffCSP-gen,formula_LiTlF3_relaxed.cif,0.99936306,-9.54149937619245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTlF3_relaxed.cif,-2.556723,LiTlF3,2.6,1.624807680927192
DiffCSP-gen,formula_Mg4InAg_relaxed.cif,0.00023961067,-7.489184064266824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg4InAg_relaxed.cif,-0.10827002,Mg4InAg,8.666666666666666,3.5901098714230026
DiffCSP-gen,formula_LiMg3(WO5)2_relaxed.cif,0.9985279,-1.800830569233418,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg3(WO5)2_relaxed.cif,-2.4212906,LiMg3(WO5)2,3.25,1.25
DiffCSP-gen,formula_MgTl3F5_relaxed.cif,1.0003177,-0.431573770075727,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTl3F5_relaxed.cif,-2.5198827,MgTl3F5,2.6666666666666665,1.7638342073763937
DiffCSP-gen,formula_MgSc3_relaxed.cif,-0.0011487529,-7.276305677049618e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSc3_relaxed.cif,0.093315184,MgSc3,12.0,0.0
DiffCSP-gen,formula_LiMgInPb_relaxed.cif,-0.0011527501,-1.90027046381189,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgInPb_relaxed.cif,-0.13550274,LiMgInPb,10.0,0.0
DiffCSP-gen,formula_MgAlZn4(GeN4)2_relaxed.cif,0.99991727,-0.031064267623335,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAlZn4(GeN4)2_relaxed.cif,-0.3943727,MgAlZn4(GeN4)2,3.75,0.4330127018922193
DiffCSP-gen,formula_LiSc2B2O7_relaxed.cif,1.0012097,-0.3554697030453018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSc2B2O7_relaxed.cif,-3.17479,LiSc2B2O7,2.1666666666666665,1.404358295529393
DiffCSP-gen,formula_LiN2O7_relaxed.cif,0.9999311,-0.6100532564439818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiN2O7_relaxed.cif,-0.9328617,LiN2O7,1.8,1.2489995996796797
DiffCSP-gen,formula_LiLaTbBr6_relaxed.cif,0.26133132,-1.1838346390862675,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaTbBr6_relaxed.cif,-1.893958,LiLaTbBr6,3.388888888888889,1.7042068500197742
DiffCSP-gen,formula_LiGa6SeO12_relaxed.cif,0.99852824,-1.0585922045669631,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGa6SeO12_relaxed.cif,-2.1345541,LiGa6SeO12,3.1,1.1357816691600546
DiffCSP-gen,formula_LiErSe2_relaxed.cif,0.9982501,-1.0722272471735916e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiErSe2_relaxed.cif,-1.8245715,LiErSe2,6.0,0.0
DiffCSP-gen,formula_LiP6O13_relaxed.cif,1.0014812,-1.220042061375178,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiP6O13_relaxed.cif,-2.2260814,LiP6O13,1.95,0.8645808232895291
DiffCSP-gen,formula_LuFe(CoH)2_relaxed.cif,-0.00039055943,-2.229688701027228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuFe(CoH)2_relaxed.cif,-0.26487264,LuFe(CoH)2,2.8333333333333335,1.0671873729054748
DiffCSP-gen,formula_MgSn5_relaxed.cif,-0.0012994297,-0.0116880460211946,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSn5_relaxed.cif,0.012820855,MgSn5,12.0,0.0
DiffCSP-gen,formula_LiP5(OF)7_relaxed.cif,1.00261,-1.0985342347005993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiP5(OF)7_relaxed.cif,-2.6578317,LiP5(OF)7,1.65,0.7921489758877429
DiffCSP-gen,formula_LiYCo_relaxed.cif,-0.001863502,-1.2624229445095754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYCo_relaxed.cif,-0.06270556,LiYCo,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_LiCu7NiO9F2_relaxed.cif,-0.002034273,-0.6758096727792802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu7NiO9F2_relaxed.cif,-1.1287456,LiCu7NiO9F2,3.35,0.9096702699330126
DiffCSP-gen,formula_LiMn2F6_relaxed.cif,1.0005648,-0.4500328146541958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn2F6_relaxed.cif,-2.8981693,LiMn2F6,2.4444444444444446,1.7069212773041351
DiffCSP-gen,formula_LiMg4HO5_relaxed.cif,0.99938333,-2.1956037337445884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg4HO5_relaxed.cif,-2.702203,LiMg4HO5,4.545454545454546,2.1893808325076902
DiffCSP-gen,formula_LiSc(CuS2)2_relaxed.cif,1.0006919,-0.0691747110935736,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSc(CuS2)2_relaxed.cif,-1.247696,LiSc(CuS2)2,3.5,1.3228756555322954
DiffCSP-gen,formula_LiTi2Sn9_relaxed.cif,0.001063209,-0.40176687238538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi2Sn9_relaxed.cif,-0.174112,LiTi2Sn9,8.416666666666666,2.059867849051379
DiffCSP-gen,formula_LiNiOF3_relaxed.cif,0.9991435,-1.8199802610411573,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNiOF3_relaxed.cif,-1.9580214,LiNiOF3,3.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_LiMgPaPt_relaxed.cif,-0.0013833344,-3.252179482366097,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgPaPt_relaxed.cif,-0.42638135,LiMgPaPt,4.0,0.0
DiffCSP-gen,formula_LiIrF6_relaxed.cif,0.010319453,-0.2720721157258188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiIrF6_relaxed.cif,-2.2720268,LiIrF6,2.5,2.0615528128088303
DiffCSP-gen,formula_LiZn(Ge3S4)2_relaxed.cif,0.99908996,-0.0452147489225176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZn(Ge3S4)2_relaxed.cif,-0.7733761,LiZn(Ge3S4)2,2.875,0.5994789404140899
DiffCSP-gen,formula_LiVO3_relaxed.cif,0.9994035,-1.034700929376959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiVO3_relaxed.cif,-2.4420707,LiVO3,2.3,1.268857754044952
DiffCSP-gen,formula_Mg4InSn_relaxed.cif,9.723008e-06,-0.0153970154225365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg4InSn_relaxed.cif,-0.077848375,Mg4InSn,12.0,0.0
DiffCSP-gen,formula_LiSc3Al2Ga3Fe2Cu3Ni3Sn_relaxed.cif,-0.0006729327,-0.6117572161249077,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSc3Al2Ga3Fe2Cu3Ni3Sn_relaxed.cif,-0.42123312,LiSc3Al2Ga3Fe2Cu3Ni3Sn,5.5,2.0615528128088303
DiffCSP-gen,formula_LiMg2Sn_relaxed.cif,-0.0003017187,-3.5251724990662647,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2Sn_relaxed.cif,-0.19482902,LiMg2Sn,10.0,0.0
DiffCSP-gen,formula_Mn2GaNi_relaxed.cif,-0.0013231561,-1.210292863092753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2GaNi_relaxed.cif,-0.13524605,Mn2GaNi,8.0,0.0
DiffCSP-gen,formula_MgSiRhW_relaxed.cif,0.0010954067,-1.5042660281553184,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSiRhW_relaxed.cif,-0.03207107,MgSiRhW,8.0,0.0
DiffCSP-gen,formula_Mn2H6O7F_relaxed.cif,0.33771664,-5.306819766875655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2H6O7F_relaxed.cif,-1.4460336,Mn2H6O7F,1.75,0.9013878188659973
DiffCSP-gen,formula_Mg3Ga_relaxed.cif,-0.0011623427,-1.5441461941962366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Ga_relaxed.cif,-0.11719574,Mg3Ga,12.0,0.0
DiffCSP-gen,formula_MgBiTe_relaxed.cif,-0.001393117,-0.6000616443550012,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgBiTe_relaxed.cif,-0.4984683,MgBiTe,4.666666666666667,0.4714045207910317
DiffCSP-gen,formula_LiCu5O7F_relaxed.cif,-0.0006371401,-0.0412489809768271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu5O7F_relaxed.cif,-1.1500459,LiCu5O7F,3.357142857142857,0.9715336077668174
DiffCSP-gen,formula_Mg5In_relaxed.cif,0.00030066073,-1.2551451612668226e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg5In_relaxed.cif,-0.060403317,Mg5In,12.0,0.0
DiffCSP-gen,formula_LiV6O13_relaxed.cif,0.9997262,-0.1897607168364745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV6O13_relaxed.cif,-2.403873,LiV6O13,2.15,1.194780314534852
DiffCSP-gen,formula_Mg(NpNi)2_relaxed.cif,0.00050419196,3.3345341555800486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg(NpNi)2_relaxed.cif,0.23515573,Mg(NpNi)2,6.8,1.9390719429665317
DiffCSP-gen,formula_MgCd3Au2_relaxed.cif,-0.0011862703,-0.348337130252033,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCd3Au2_relaxed.cif,-0.26796144,MgCd3Au2,10.333333333333334,0.4714045207910317
DiffCSP-gen,formula_LiGa3_relaxed.cif,-0.002987191,-1.294582621118788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGa3_relaxed.cif,-0.22942713,LiGa3,12.0,0.0
DiffCSP-gen,formula_MgBi_relaxed.cif,2.1170825e-05,-1.1357394030257104,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgBi_relaxed.cif,-0.12881622,MgBi,4.0,0.0
DiffCSP-gen,formula_LiSmO2_relaxed.cif,0.99765515,-1.757730980822788,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSmO2_relaxed.cif,-3.119242,LiSmO2,3.5,0.8660254037844386
DiffCSP-gen,formula_Mg_relaxed.cif,0.0013009757,-1.5284131499881856e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg_relaxed.cif,-0.021495104,Mg,10.285714285714286,0.6998542122237652
DiffCSP-gen,formula_LuBHSO6_relaxed.cif,0.999395,-1.0673868287797612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuBHSO6_relaxed.cif,-2.5856214,LuBHSO6,1.7,1.004987562112089
DiffCSP-gen,formula_MgVZn2(GeO3)4_relaxed.cif,0.99949896,-0.0476408575794934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgVZn2(GeO3)4_relaxed.cif,-2.1856995,MgVZn2(GeO3)4,2.6,1.6852299546352718
DiffCSP-gen,formula_Mg2MnRuRh2_relaxed.cif,-0.0014875978,-2.596566411560837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2MnRuRh2_relaxed.cif,-0.27539346,Mg2MnRuRh2,8.0,0.0
DiffCSP-gen,formula_LiMnNiRh_relaxed.cif,-0.0016467944,-0.0144073289630091,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnNiRh_relaxed.cif,-0.16854082,LiMnNiRh,12.0,0.0
DiffCSP-gen,formula_LiTmPt2_relaxed.cif,-0.0017572269,-0.7180502501987198,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTmPt2_relaxed.cif,-0.9888816,LiTmPt2,8.0,0.0
DiffCSP-gen,formula_MgS_relaxed.cif,0.99876785,-1.680697503163948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgS_relaxed.cif,-1.7890084,MgS,6.0,0.0
DiffCSP-gen,formula_LiYScIr_relaxed.cif,-0.0015392303,-8.840684587313547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYScIr_relaxed.cif,-0.57420385,LiYScIr,8.0,0.0
DiffCSP-gen,formula_MgUPt2_relaxed.cif,-0.0011712909,-1.0631419755707974,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgUPt2_relaxed.cif,-0.7641053,MgUPt2,10.0,0.0
DiffCSP-gen,formula_LiV3FeO9_relaxed.cif,0.99944067,-1.3318821140423165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3FeO9_relaxed.cif,-2.3050213,LiV3FeO9,2.357142857142857,1.2309777099724346
DiffCSP-gen,formula_LiTmGa_relaxed.cif,-0.0019678473,-5.876214177179162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTmGa_relaxed.cif,-0.4578385,LiTmGa,6.0,1.8257418583505538
DiffCSP-gen,formula_LiErZrBi4_relaxed.cif,-0.00029354542,-0.04671772000637,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiErZrBi4_relaxed.cif,-0.42527148,LiErZrBi4,7.0,1.4142135623730951
DiffCSP-gen,formula_LiGaGe3H4O11_relaxed.cif,0.9995276,-0.2191966021199819,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGaGe3H4O11_relaxed.cif,-1.766069,LiGaGe3H4O11,2.1,1.1357816691600549
DiffCSP-gen,formula_Mn2CuF6_relaxed.cif,1.0002488,-8.980494073172775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2CuF6_relaxed.cif,-2.5761874,Mn2CuF6,2.888888888888889,1.8525924445036743
DiffCSP-gen,formula_Mg3CdGaSn_relaxed.cif,0.00018438697,-0.0346480022323741,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3CdGaSn_relaxed.cif,-0.12094355,Mg3CdGaSn,11.833333333333334,0.3726779962499649
DiffCSP-gen,formula_Mn(HO)4_relaxed.cif,0.9960623,-1.2649508132281555,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn(HO)4_relaxed.cif,-1.4692376,Mn(HO)4,1.5555555555555556,1.5713484026367723
DiffCSP-gen,formula_LiFe4Co(CuO6)2_relaxed.cif,0.99727297,-0.0668730624755136,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe4Co(CuO6)2_relaxed.cif,-1.4013045,LiFe4Co(CuO6)2,3.4,1.2409673645990857
DiffCSP-gen,formula_Mg2Mn4Te2O10F_relaxed.cif,0.99979067,-3.2809390161454224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Mn4Te2O10F_relaxed.cif,-2.1407013,Mg2Mn4Te2O10F,3.6315789473684212,0.871207650381413
DiffCSP-gen,formula_Mn2Se2O9_relaxed.cif,0.9978951,-0.7565482546429907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2Se2O9_relaxed.cif,-1.350441,Mn2Se2O9,1.7692307692307692,1.1200169060431568
DiffCSP-gen,formula_Mg3Cr2Ni10Ge_relaxed.cif,0.00026843324,-1.6051970514810024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Cr2Ni10Ge_relaxed.cif,-0.19137514,Mg3Cr2Ni10Ge,9.5,2.1213203435596424
DiffCSP-gen,formula_LiYb2CuAgSn2_relaxed.cif,0.00013266131,-0.6376376104857155,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYb2CuAgSn2_relaxed.cif,-0.4918051,LiYb2CuAgSn2,3.7142857142857144,3.010186786529354
DiffCSP-gen,formula_LiP2H9_relaxed.cif,0.9985956,-0.786351934686627,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiP2H9_relaxed.cif,-0.16776557,LiP2H9,1.5,0.7637626158259734
DiffCSP-gen,formula_MgScBiO5_relaxed.cif,0.9962132,-0.6639551788320193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgScBiO5_relaxed.cif,-2.5311465,MgScBiO5,3.625,0.8569568250501305
DiffCSP-gen,formula_LiTlTeIr_relaxed.cif,-0.0010056533,-1.4784357260668026,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTlTeIr_relaxed.cif,-0.000688836,LiTlTeIr,8.0,0.0
DiffCSP-gen,formula_LuInIrRh_relaxed.cif,-0.00029624254,-8.261455657252032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuInIrRh_relaxed.cif,-0.71491885,LuInIrRh,8.0,0.0
DiffCSP-gen,formula_Mg5O7_relaxed.cif,0.9996779,-1.3021693025298655,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg5O7_relaxed.cif,-2.4971395,Mg5O7,4.5,1.8027756377319946
DiffCSP-gen,formula_MgAl16GeAuSe_relaxed.cif,0.0008218214,-0.0672533551897747,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAl16GeAuSe_relaxed.cif,-0.08474942,MgAl16GeAuSe,10.2,2.9765752132274437
DiffCSP-gen,formula_LiFe15N4_relaxed.cif,-0.0016415715,-1.61475006649403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe15N4_relaxed.cif,-0.09891805,LiFe15N4,3.55,3.2935543110748906
DiffCSP-gen,formula_LiScSnRu_relaxed.cif,-0.00023722276,-1.4219579109326978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiScSnRu_relaxed.cif,-0.48794135,LiScSnRu,8.0,0.0
DiffCSP-gen,formula_LiNi6O7_relaxed.cif,0.0009802282,-2.497752276541692e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNi6O7_relaxed.cif,-1.0336623,LiNi6O7,6.0,0.0
DiffCSP-gen,formula_LiMn3Cu2O7_relaxed.cif,0.00052138045,-1.0872115723024065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn3Cu2O7_relaxed.cif,-1.6432709,LiMn3Cu2O7,3.769230769230769,0.5756395979652218
DiffCSP-gen,formula_Mg3Zr_relaxed.cif,-0.00041106343,-1.1828264650276665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Zr_relaxed.cif,0.02662903,Mg3Zr,10.0,3.4641016151377544
DiffCSP-gen,formula_LiMg3C2N_relaxed.cif,1.0008329,-2.845659512874636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg3C2N_relaxed.cif,-0.25784245,LiMg3C2N,3.2857142857142856,2.0503857277724746
DiffCSP-gen,formula_LiMg3O4_relaxed.cif,1.0015839,-2.535922858061548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg3O4_relaxed.cif,-2.7341158,LiMg3O4,6.0,0.0
DiffCSP-gen,formula_Mg2PaSn_relaxed.cif,0.0005187094,-7.27992803024566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2PaSn_relaxed.cif,-0.05580473,Mg2PaSn,12.0,0.0
DiffCSP-gen,formula_LiErIn2_relaxed.cif,-0.0016345531,-0.2426627031852165,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiErIn2_relaxed.cif,-0.39652586,LiErIn2,8.0,0.0
DiffCSP-gen,formula_LuSnAu2_relaxed.cif,-0.00012354553,-2.8565374754464665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuSnAu2_relaxed.cif,-0.65738595,LuSnAu2,8.0,0.0
DiffCSP-gen,formula_LiGd3CrCo2Ni2O11_relaxed.cif,1.00041,-1.3294321547506505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGd3CrCo2Ni2O11_relaxed.cif,-2.348296,LiGd3CrCo2Ni2O11,3.1,1.4798648586948742
DiffCSP-gen,formula_LiFe(CuO2)4_relaxed.cif,0.00080627203,-1.983465299461439e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe(CuO2)4_relaxed.cif,-1.1614996,LiFe(CuO2)4,3.5,1.0522085616183026
DiffCSP-gen,formula_LiSb4F15_relaxed.cif,1.0026797,-0.8140438597964802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSb4F15_relaxed.cif,-2.7247534,LiSb4F15,1.9,1.3
DiffCSP-gen,formula_LiMn7O10_relaxed.cif,0.9827751,-2.356949032975364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn7O10_relaxed.cif,-1.9547052,LiMn7O10,3.5,0.7637626158259734
DiffCSP-gen,formula_LiSi2O5_relaxed.cif,0.9982985,-0.9367408287140504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSi2O5_relaxed.cif,-2.665441,LiSi2O5,2.5,1.224744871391589
DiffCSP-gen,formula_Mg2ZrS_relaxed.cif,-0.0002367869,-0.4973045254220948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2ZrS_relaxed.cif,-0.9592135,Mg2ZrS,6.0,3.6742346141747673
DiffCSP-gen,formula_LiMgInPd_relaxed.cif,-0.00053395703,-9.102621863983584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgInPd_relaxed.cif,-0.47747383,LiMgInPd,8.0,0.0
DiffCSP-gen,formula_Mn2BeSi_relaxed.cif,-0.0012914315,-2.2449813618355545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2BeSi_relaxed.cif,-0.35424322,Mn2BeSi,8.0,0.0
DiffCSP-gen,formula_Mg4O5_relaxed.cif,0.99979365,-0.0772283076830498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg4O5_relaxed.cif,-2.5383744,Mg4O5,3.3333333333333335,1.247219128924647
DiffCSP-gen,formula_LiPr(Ga2Ni)2_relaxed.cif,-0.0019991845,-1.7742821023465654,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPr(Ga2Ni)2_relaxed.cif,-0.48077515,LiPr(Ga2Ni)2,5.9375,2.3310070248714396
DiffCSP-gen,formula_MgCo(HO)6_relaxed.cif,0.9983047,-0.301691545540935,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCo(HO)6_relaxed.cif,-1.5519216,MgCo(HO)6,1.4285714285714286,1.049781318335648
DiffCSP-gen,formula_LuAg_relaxed.cif,-0.00037842616,-2.9184921093805247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuAg_relaxed.cif,-0.35026485,LuAg,8.0,0.0
DiffCSP-gen,formula_LiMnCoS4_relaxed.cif,0.002408184,-1.694933271139846e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnCoS4_relaxed.cif,-0.9604362,LiMnCoS4,4.285714285714286,1.4846149779161808
DiffCSP-gen,formula_Lu3Mg_relaxed.cif,-0.0009899102,-6.651169839934269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu3Mg_relaxed.cif,0.020128459,Lu3Mg,12.0,0.0
DiffCSP-gen,formula_LiZrFeNi_relaxed.cif,-0.0010724515,-2.39723124941865,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZrFeNi_relaxed.cif,0.012784094,LiZrFeNi,8.0,0.0
DiffCSP-gen,formula_MgNi3_relaxed.cif,-0.00070299953,-5.0045129275766975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgNi3_relaxed.cif,-0.19508624,MgNi3,12.0,0.0
DiffCSP-gen,formula_MgSc3(PSe)2_relaxed.cif,0.9999347,-0.0454456353530332,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSc3(PSe)2_relaxed.cif,-1.5720099,MgSc3(PSe)2,5.625,0.4841229182759271
DiffCSP-gen,formula_LiZrAu2_relaxed.cif,-0.000261195,3.739315824817414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZrAu2_relaxed.cif,-0.5787721,LiZrAu2,8.0,0.0
DiffCSP-gen,formula_LiPmAu2_relaxed.cif,-0.0015628561,-0.8785717067975384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPmAu2_relaxed.cif,-0.6436156,LiPmAu2,8.0,0.0
DiffCSP-gen,formula_Lu2SNO_relaxed.cif,0.9982723,-0.0760109295612907,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2SNO_relaxed.cif,-2.8611982,Lu2SNO,4.4,0.7999999999999999
DiffCSP-gen,formula_LiLaFeCu3BiO9_relaxed.cif,-0.0007167831,-2.988250112224894,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaFeCu3BiO9_relaxed.cif,-1.7005235,LiLaFeCu3BiO9,3.5,1.541103500742244
DiffCSP-gen,formula_Lu7Se11_relaxed.cif,1.0005876,-0.0595657390892649,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu7Se11_relaxed.cif,-2.0854402,Lu7Se11,4.666666666666667,1.1547005383792515
DiffCSP-gen,formula_LiNb2InAu_relaxed.cif,0.0013403036,-0.0235470417662445,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNb2InAu_relaxed.cif,-0.077788845,LiNb2InAu,9.2,1.16619037896906
DiffCSP-gen,formula_MgInCuAg_relaxed.cif,0.00012794882,-0.6896566813469612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgInCuAg_relaxed.cif,-0.12195927,MgInCuAg,8.0,0.0
DiffCSP-gen,formula_Mn2In4CuHg2S11_relaxed.cif,1.0004812,-0.4432391256267048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2In4CuHg2S11_relaxed.cif,-0.79034364,Mn2In4CuHg2S11,3.55,0.9205976319760985
DiffCSP-gen,formula_LiFeF6_relaxed.cif,0.9999212,-2.885999902101327e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFeF6_relaxed.cif,-2.2869208,LiFeF6,2.25,2.165063509461097
DiffCSP-gen,formula_LiUV2CuO6_relaxed.cif,0.0004555583,-0.2977124754773737,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiUV2CuO6_relaxed.cif,-2.533143,LiUV2CuO6,3.4545454545454546,1.776801844153824
DiffCSP-gen,formula_Mg5Ta2MnO12_relaxed.cif,0.9990531,-0.1496387156291172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg5Ta2MnO12_relaxed.cif,-3.025771,Mg5Ta2MnO12,3.7,1.4866068747318506
DiffCSP-gen,formula_MgNbZn3InGaFeS12_relaxed.cif,0.17226031,-3.094920954002243,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgNbZn3InGaFeS12_relaxed.cif,-1.0583284,MgNbZn3InGaFeS12,3.7,1.3453624047073711
DiffCSP-gen,formula_LiFeO2_relaxed.cif,0.9940741,-0.102145671770994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFeO2_relaxed.cif,-1.9847722,LiFeO2,4.0,0.0
DiffCSP-gen,formula_LiCu3F6_relaxed.cif,-0.001023531,-0.0793493409103057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu3F6_relaxed.cif,-1.9790158,LiCu3F6,3.2,0.7483314773547882
DiffCSP-gen,formula_MgMn3O6_relaxed.cif,0.0013153106,-1.3443264931207324e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgMn3O6_relaxed.cif,-2.132669,MgMn3O6,3.7,1.0049875621120892
DiffCSP-gen,formula_Mg2AlAu_relaxed.cif,0.0006680079,-0.8923684500536271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2AlAu_relaxed.cif,-0.31481183,Mg2AlAu,7.0,3.3166247903554
DiffCSP-gen,formula_LiNdIn2_relaxed.cif,-0.0011495501,-0.8079823837864878,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNdIn2_relaxed.cif,-0.4280764,LiNdIn2,8.0,0.0
DiffCSP-gen,formula_LiH3BrO_relaxed.cif,0.99843454,-2.0432149569186504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiH3BrO_relaxed.cif,-1.2168889,LiH3BrO,1.4166666666666667,0.8620067027323834
DiffCSP-gen,formula_LiMnNbCoCuO2F11_relaxed.cif,1.0006404,-0.2405611840980748,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnNbCoCuO2F11_relaxed.cif,-2.5144298,LiMnNbCoCuO2F11,2.388888888888889,1.2082535094961968
DiffCSP-gen,formula_LiMg4Sn_relaxed.cif,0.0019973628,-0.0460218227684066,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg4Sn_relaxed.cif,-0.12227166,LiMg4Sn,12.0,0.0
DiffCSP-gen,formula_LiP4(O4F3)2_relaxed.cif,1.0028994,-1.1661338258551588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiP4(O4F3)2_relaxed.cif,-2.7155197,LiP4(O4F3)2,1.736842105263158,1.1164843913471802
DiffCSP-gen,formula_MgSc2Ag_relaxed.cif,-0.00030428544,-1.0775231989591621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSc2Ag_relaxed.cif,-0.12959431,MgSc2Ag,8.0,0.0
DiffCSP-gen,formula_Mg2Cd_relaxed.cif,-0.0010313243,-1.2601132127876826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Cd_relaxed.cif,-0.069887936,Mg2Cd,12.0,0.0
DiffCSP-gen,formula_LiMgRh2_relaxed.cif,1.2688339e-05,-2.0082995179569961e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgRh2_relaxed.cif,-0.3781476,LiMgRh2,8.0,0.0
DiffCSP-gen,formula_Mg17Cu2Bi_relaxed.cif,-2.0261854e-05,-0.6383451021869312,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg17Cu2Bi_relaxed.cif,-0.07753887,Mg17Cu2Bi,8.8,3.8548670534792766
DiffCSP-gen,formula_MgAl3ZnIn_relaxed.cif,0.0006334968,-0.5821487014950931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAl3ZnIn_relaxed.cif,-0.04821877,MgAl3ZnIn,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_MgBeRuPt_relaxed.cif,-0.0010590032,-1.0641988576517412e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgBeRuPt_relaxed.cif,-0.42018455,MgBeRuPt,8.0,0.0
DiffCSP-gen,formula_LuVFe3CoSi2_relaxed.cif,-0.00029864162,-2.4139150625875265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuVFe3CoSi2_relaxed.cif,-0.35483974,LuVFe3CoSi2,6.875,1.165922381636102
DiffCSP-gen,formula_LiLaAgHg_relaxed.cif,-0.0014374554,-0.6976360779450281,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaAgHg_relaxed.cif,-0.38164937,LiLaAgHg,8.0,0.0
DiffCSP-gen,formula_LiSmAu2_relaxed.cif,-0.0014874637,-6.644642441039945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSmAu2_relaxed.cif,-0.70429206,LiSmAu2,5.5,1.6583123951777
DiffCSP-gen,formula_Mg2Sc2Te3Se_relaxed.cif,0.0060076527,-8.98324792597924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Sc2Te3Se_relaxed.cif,-1.2978022,Mg2Sc2Te3Se,6.0,0.0
DiffCSP-gen,formula_LuAlPt_relaxed.cif,-0.00035221875,-7.503147985347885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuAlPt_relaxed.cif,-1.1801164,LuAlPt,5.0,0.816496580927726
DiffCSP-gen,formula_Mn2OF5_relaxed.cif,1.0021348,-0.2323507281628395,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2OF5_relaxed.cif,-2.4437573,Mn2OF5,2.3125,1.4882351124738322
DiffCSP-gen,formula_LiNi2H5_relaxed.cif,-0.0024276339,2.766679737252231e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNi2H5_relaxed.cif,-0.24887057,LiNi2H5,4.0,2.179449471770337
DiffCSP-gen,formula_LiCrAgF6_relaxed.cif,1.0007281,-0.1675324345452192,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCrAgF6_relaxed.cif,-2.5108962,LiCrAgF6,2.8333333333333335,1.8333333333333333
DiffCSP-gen,formula_LiCrCdWS6_relaxed.cif,0.0005822778,-0.0942146315234615,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCrCdWS6_relaxed.cif,-1.0326724,LiCrCdWS6,3.5,1.284523257866513
DiffCSP-gen,formula_LiTi2Si2PO10_relaxed.cif,0.9984225,-0.835577573515487,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi2Si2PO10_relaxed.cif,-2.9702494,LiTi2Si2PO10,2.25,1.1989578808281798
DiffCSP-gen,formula_LiW2O9_relaxed.cif,0.99970245,-4.312350513065662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiW2O9_relaxed.cif,-1.4969193,LiW2O9,1.5833333333333333,0.9537935951883
DiffCSP-gen,formula_LiV2Cu2O5_relaxed.cif,0.0009666905,-1.353322130791845,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2Cu2O5_relaxed.cif,-1.8646998,LiV2Cu2O5,2.8,1.1661903789690602
DiffCSP-gen,formula_LiLuMgInTe4_relaxed.cif,0.9984118,-0.0441557860530282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLuMgInTe4_relaxed.cif,-0.9584776,LiLuMgInTe4,5.75,0.4330127018922193
DiffCSP-gen,formula_Lu4FeO7_relaxed.cif,0.9997903,-2.857112767966535,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu4FeO7_relaxed.cif,-3.5730283,Lu4FeO7,3.6666666666666665,1.1055415967851334
DiffCSP-gen,formula_LiSc5O8_relaxed.cif,0.999599,-0.1668220038747931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSc5O8_relaxed.cif,-3.6803982,LiSc5O8,4.0,1.5118578920369088
DiffCSP-gen,formula_LiFeWAu_relaxed.cif,-0.0004057102,-0.2358296087638145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFeWAu_relaxed.cif,-0.06564396,LiFeWAu,7.75,1.0897247358851685
DiffCSP-gen,formula_MgSc5Sn2_relaxed.cif,-0.00061187893,-7.864035781238147e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSc5Sn2_relaxed.cif,-0.44542667,MgSc5Sn2,12.0,0.0
DiffCSP-gen,formula_LiTiTe2_relaxed.cif,0.00029483438,-1.1200095479153057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiTe2_relaxed.cif,-0.94785595,LiTiTe2,6.0,0.0
DiffCSP-gen,formula_LuSi2Ni3_relaxed.cif,-0.0009690374,-1.895031677052727,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuSi2Ni3_relaxed.cif,-0.77274644,LuSi2Ni3,9.0,4.123105625617661
DiffCSP-gen,formula_Mg(InCl4)2_relaxed.cif,0.99987364,-0.178719962388789,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg(InCl4)2_relaxed.cif,-1.6911632,Mg(InCl4)2,2.4545454545454546,1.3726971700492272
DiffCSP-gen,formula_LiFe4Co2O2F11_relaxed.cif,1.0007408,-0.1000951173765813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe4Co2O2F11_relaxed.cif,-2.447297,LiFe4Co2O2F11,3.3,1.3453624047073711
DiffCSP-gen,formula_MgSbPt_relaxed.cif,-0.001450032,-0.1557167489015726,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSbPt_relaxed.cif,-0.67158926,MgSbPt,4.666666666666667,1.699673171197595
DiffCSP-gen,formula_Mn2InS4_relaxed.cif,4.749745e-06,-0.4520172558150854,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2InS4_relaxed.cif,-0.8705647,Mn2InS4,4.142857142857143,1.4069796859708723
DiffCSP-gen,formula_MgZrPt2_relaxed.cif,0.00032066554,-1.0913835691382336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZrPt2_relaxed.cif,-0.9728091,MgZrPt2,8.0,0.0
DiffCSP-gen,formula_LiRh5O8_relaxed.cif,0.99581313,-1.488211216876561e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiRh5O8_relaxed.cif,-1.1497039,LiRh5O8,4.571428571428571,0.9793792286287207
DiffCSP-gen,formula_Mn2S2I_relaxed.cif,0.0011179261,-3.1966488017729174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2S2I_relaxed.cif,-0.75293887,Mn2S2I,3.6,0.8
DiffCSP-gen,formula_LiUNO_relaxed.cif,-0.0013006702,-2.1891439470119574,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiUNO_relaxed.cif,-2.1144729,LiUNO,6.0,0.0
DiffCSP-gen,formula_LiEuSb_relaxed.cif,-0.00037044287,-7.120026940984672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEuSb_relaxed.cif,-1.0285653,LiEuSb,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_LiMg2CuNi2O7F_relaxed.cif,1.0009706,-2.834191134347224e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2CuNi2O7F_relaxed.cif,-1.7084193,LiMg2CuNi2O7F,3.7857142857142856,1.0809104250301111
DiffCSP-gen,formula_LiH10N3Cl2_relaxed.cif,0.99967575,-0.2179134594615843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiH10N3Cl2_relaxed.cif,-0.81995356,LiH10N3Cl2,1.75,1.0307764064044151
DiffCSP-gen,formula_MgBiTe2_relaxed.cif,0.002623938,-5.995708924833376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgBiTe2_relaxed.cif,-0.5669309,MgBiTe2,6.0,0.0
DiffCSP-gen,formula_MgTlCdIn_relaxed.cif,-0.0013158917,-0.1426984023947857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTlCdIn_relaxed.cif,-0.0032155663,MgTlCdIn,12.0,0.0
DiffCSP-gen,formula_MgTi2Cu_relaxed.cif,0.00042888522,-1.0412863102194407,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTi2Cu_relaxed.cif,0.0977858,MgTi2Cu,8.0,0.0
DiffCSP-gen,formula_MgGa17Pd2_relaxed.cif,0.00017258525,-0.5144294257295206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgGa17Pd2_relaxed.cif,-0.20800239,MgGa17Pd2,6.65,1.82414363469547
DiffCSP-gen,formula_LiDyC4_relaxed.cif,0.0016384423,-1.536848319352432e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiDyC4_relaxed.cif,-0.17033283,LiDyC4,3.3333333333333335,2.6874192494328497
DiffCSP-gen,formula_MgInGaSn4_relaxed.cif,-0.000580281,-0.0145518091752405,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgInGaSn4_relaxed.cif,-0.007950589,MgInGaSn4,12.0,0.0
DiffCSP-gen,formula_LiTiMnRh_relaxed.cif,-0.0014291741,-1.1358801090674629e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiMnRh_relaxed.cif,-0.37907004,LiTiMnRh,8.0,0.0
DiffCSP-gen,formula_LiMnAlCoCu4NiO9_relaxed.cif,0.00063665584,-0.0533568150366665,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnAlCoCu4NiO9_relaxed.cif,-1.472513,LiMnAlCoCu4NiO9,2.9444444444444446,0.9111788592698181
DiffCSP-gen,formula_LiH3O2_relaxed.cif,0.9998927,-1.920203096777064,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiH3O2_relaxed.cif,-1.601479,LiH3O2,1.5833333333333333,0.9537935951882998
DiffCSP-gen,formula_LiMnAl4FeO13_relaxed.cif,0.997882,-0.0460149857723257,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnAl4FeO13_relaxed.cif,-2.1783867,LiMnAl4FeO13,3.1,1.2206555615733703
DiffCSP-gen,formula_LiHoCu3Ge_relaxed.cif,-0.0017937198,-0.049540860571825,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHoCu3Ge_relaxed.cif,-0.37903315,LiHoCu3Ge,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_LiScGaIr_relaxed.cif,-0.0017115772,-0.123242458170012,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiScGaIr_relaxed.cif,-0.67132604,LiScGaIr,12.0,0.0
DiffCSP-gen,formula_Mn2O3F_relaxed.cif,1.0044807,-1.4981847864334932,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2O3F_relaxed.cif,-1.929739,Mn2O3F,2.6666666666666665,1.4907119849998596
DiffCSP-gen,formula_LiPm2Sn_relaxed.cif,2.7887523e-05,-1.0589139854227463e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPm2Sn_relaxed.cif,-0.4429847,LiPm2Sn,8.0,0.0
DiffCSP-gen,formula_MgNbN2_relaxed.cif,-0.00041909516,-1.9929550366394562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgNbN2_relaxed.cif,-1.2677399,MgNbN2,6.0,0.0
DiffCSP-gen,formula_Mg2ZnH2Se2O9_relaxed.cif,0.9988264,-0.3412688641155381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2ZnH2Se2O9_relaxed.cif,-1.786369,Mg2ZnH2Se2O9,2.125,1.2686114456365274
DiffCSP-gen,formula_LiZrNi_relaxed.cif,-0.00013249367,-0.6539499257672988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZrNi_relaxed.cif,-0.01813379,LiZrNi,6.666666666666667,0.9428090415820634
DiffCSP-gen,formula_LiMgMnFe2H7RhC3_relaxed.cif,0.0007163547,-5.186006598807021,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgMnFe2H7RhC3_relaxed.cif,-0.09027089,LiMgMnFe2H7RhC3,3.3125,1.757795138803154
DiffCSP-gen,formula_MgFe3Au_relaxed.cif,0.0011838228,-8.626381835170487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgFe3Au_relaxed.cif,-0.0077066123,MgFe3Au,7.6,4.409081537009721
DiffCSP-gen,formula_LuSn3_relaxed.cif,0.000415124,-0.8417038203880717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuSn3_relaxed.cif,-0.3481887,LuSn3,12.0,0.0
DiffCSP-gen,formula_MgUPt4_relaxed.cif,-0.0011228025,-0.0723028038977687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgUPt4_relaxed.cif,-0.8765938,MgUPt4,10.666666666666666,1.4907119849998596
DiffCSP-gen,formula_MgTiVCuSe6_relaxed.cif,0.0019184053,-1.7538280895726956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTiVCuSe6_relaxed.cif,-1.0776055,MgTiVCuSe6,3.3,1.4866068747318506
DiffCSP-gen,formula_LiSc2Ga2Ni3_relaxed.cif,-0.0016405992,-0.036551444200673,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSc2Ga2Ni3_relaxed.cif,-0.5261779,LiSc2Ga2Ni3,8.125,1.2686114456365274
DiffCSP-gen,formula_LiDyThMgSb4_relaxed.cif,-0.002057191,-0.0145662930365996,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiDyThMgSb4_relaxed.cif,-0.8281094,LiDyThMgSb4,7.0,1.7320508075688772
DiffCSP-gen,formula_LuPbSeF_relaxed.cif,0.9998362,-3.025719595810952,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuPbSeF_relaxed.cif,-2.067637,LuPbSeF,2.5,2.0615528128088303
DiffCSP-gen,formula_LiHo6O11_relaxed.cif,-0.0033307858,-0.0540972173274684,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHo6O11_relaxed.cif,-3.4345155,LiHo6O11,4.111111111111111,1.9404721329525532
DiffCSP-gen,formula_Mg2VSn(GeO6)2_relaxed.cif,1.0004407,-0.1010098441507897,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2VSn(GeO6)2_relaxed.cif,-2.129495,Mg2VSn(GeO6)2,2.4444444444444446,1.6740576859243737
DiffCSP-gen,formula_MgTiCo7B3_relaxed.cif,-0.00062717125,-1.983283194763448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTiCo7B3_relaxed.cif,-0.33428353,MgTiCo7B3,4.333333333333333,2.981423969999719
DiffCSP-gen,formula_MgScAg4_relaxed.cif,-0.000857763,-7.753187372080371e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgScAg4_relaxed.cif,-0.20912276,MgScAg4,12.0,0.0
DiffCSP-gen,formula_LiTmCdIn_relaxed.cif,-0.0023155883,-9.406596023353568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTmCdIn_relaxed.cif,-0.35633278,LiTmCdIn,8.0,0.0
DiffCSP-gen,formula_LiYbAu2_relaxed.cif,-0.0017392673,-0.277931740553081,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYbAu2_relaxed.cif,-0.74952614,LiYbAu2,8.0,0.0
DiffCSP-gen,formula_LiEu3GdZrSnO8_relaxed.cif,-0.0011590607,-0.9196277105933716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEu3GdZrSnO8_relaxed.cif,-3.1260061,LiEu3GdZrSnO8,3.1333333333333333,1.499629583893599
DiffCSP-gen,formula_LiEu8Ga5_relaxed.cif,-0.0018865019,-0.0104182269230985,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEu8Ga5_relaxed.cif,-0.40493512,LiEu8Ga5,3.2857142857142856,1.1605769149479943
DiffCSP-gen,formula_LuAlPPd5_relaxed.cif,0.00010880828,-1.747027813389944,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuAlPPd5_relaxed.cif,-0.8663988,LuAlPPd5,4.875,3.550968177835448
DiffCSP-gen,formula_MgScCdTc_relaxed.cif,-0.00059196353,-1.386803050550446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgScCdTc_relaxed.cif,0.023314297,MgScCdTc,8.0,0.0
DiffCSP-gen,formula_LiGe(WO4)2_relaxed.cif,0.999055,-0.6852724319493868,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGe(WO4)2_relaxed.cif,-2.1178105,LiGe(WO4)2,2.9166666666666665,1.8465433171800283
DiffCSP-gen,formula_Mg(SnS2)2_relaxed.cif,1.0008117,-0.0978812991312028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg(SnS2)2_relaxed.cif,-0.98821664,Mg(SnS2)2,4.285714285714286,1.1605769149479943
DiffCSP-gen,formula_LiNi8O11_relaxed.cif,0.0004486479,-2.074373788876601,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNi8O11_relaxed.cif,-0.86993444,LiNi8O11,4.45,1.2439855304624727
DiffCSP-gen,formula_Lu4Cu5Si3_relaxed.cif,-0.00020498782,-1.287531179333218e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu4Cu5Si3_relaxed.cif,-0.5485127,Lu4Cu5Si3,5.5,2.533114025595111
DiffCSP-gen,formula_Mg4Zn2Si5S_relaxed.cif,-0.0011287183,-1.0732501199552893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg4Zn2Si5S_relaxed.cif,-0.22745259,Mg4Zn2Si5S,3.9166666666666665,1.8008485654145256
DiffCSP-gen,formula_Mg2BiSbO8_relaxed.cif,1.0009807,-0.4186642490785239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2BiSbO8_relaxed.cif,-1.8084035,Mg2BiSbO8,3.0833333333333335,1.70579079087156
DiffCSP-gen,formula_MgTaVOs_relaxed.cif,0.0009036809,-1.2698486241920253,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTaVOs_relaxed.cif,-0.13646576,MgTaVOs,6.0,2.0
DiffCSP-gen,formula_Mg3V3NO9_relaxed.cif,0.99931943,-1.6099523966108804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3V3NO9_relaxed.cif,-2.4462976,Mg3V3NO9,2.75,1.4361406616345072
DiffCSP-gen,formula_Mg3(CoO4)2_relaxed.cif,0.9984857,-0.0588176315044555,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3(CoO4)2_relaxed.cif,-1.845345,Mg3(CoO4)2,2.769230769230769,1.6245163139956056
DiffCSP-gen,formula_LiMnN2_relaxed.cif,-0.0016356036,-2.9030027076495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnN2_relaxed.cif,-0.468751,LiMnN2,3.25,1.0897247358851685
DiffCSP-gen,formula_LiMgCdIn_relaxed.cif,-0.0015288778,-0.279935678649812,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgCdIn_relaxed.cif,-0.1822341,LiMgCdIn,8.0,0.0
DiffCSP-gen,formula_LiLaZn2H5O7_relaxed.cif,0.9987351,-1.427213512273596,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaZn2H5O7_relaxed.cif,-1.9175062,LiLaZn2H5O7,1.6875,0.982264602843857
DiffCSP-gen,formula_Mg3MnTe6_relaxed.cif,0.9952129,-0.0249976879923698,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3MnTe6_relaxed.cif,-0.5977192,Mg3MnTe6,2.9,1.7
DiffCSP-gen,formula_LiGa3Sn3(PS2)3_relaxed.cif,1.0010997,-0.0546481256103687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGa3Sn3(PS2)3_relaxed.cif,-0.66977465,LiGa3Sn3(PS2)3,2.0625,0.7473912964438374
DiffCSP-gen,formula_LiZn2Au_relaxed.cif,-0.0019865707,-0.9245157764186696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZn2Au_relaxed.cif,-0.32822102,LiZn2Au,10.0,0.0
DiffCSP-gen,formula_MgPt_relaxed.cif,-0.00038799644,-1.4321131652476249,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgPt_relaxed.cif,-0.8418008,MgPt,8.0,0.0
DiffCSP-gen,formula_LiTmZnSn_relaxed.cif,-0.0010461472,-1.801612640574336,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTmZnSn_relaxed.cif,-0.4334103,LiTmZnSn,8.0,0.0
DiffCSP-gen,formula_LuAl2_relaxed.cif,0.00059105456,-0.8004255069724904,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuAl2_relaxed.cif,-0.44102424,LuAl2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_LiInI2_relaxed.cif,0.9950781,-0.5260328052511579,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiInI2_relaxed.cif,-0.86830425,LiInI2,3.0,1.224744871391589
DiffCSP-gen,formula_Mg8SbPb7_relaxed.cif,-0.0011931472,-8.563258142035504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg8SbPb7_relaxed.cif,-0.030732945,Mg8SbPb7,10.25,1.3919410907075054
DiffCSP-gen,formula_LuNiGe_relaxed.cif,-0.0010384396,-1.119508471788811e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuNiGe_relaxed.cif,-0.78457737,LuNiGe,6.0,4.242640687119285
DiffCSP-gen,formula_LiCuGe_relaxed.cif,0.00019211322,-1.4400195131508506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCuGe_relaxed.cif,-0.2623514,LiCuGe,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_LiYb2In_relaxed.cif,-0.0019346029,-7.937670385760617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYb2In_relaxed.cif,-0.26485413,LiYb2In,8.0,0.0
DiffCSP-gen,formula_LiGeF6_relaxed.cif,1.0009465,-1.098022087770219,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGeF6_relaxed.cif,-2.616893,LiGeF6,2.125,1.6909686573085854
DiffCSP-gen,formula_LiPr(SbO3)4_relaxed.cif,0.9974958,-2.610783348252319e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPr(SbO3)4_relaxed.cif,-2.2780006,LiPr(SbO3)4,3.5555555555555554,1.892154040658489
DiffCSP-gen,formula_Mg8ZrAl9_relaxed.cif,0.0009645596,-7.379148945513158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg8ZrAl9_relaxed.cif,-0.074716724,Mg8ZrAl9,11.722222222222221,0.558326423395605
DiffCSP-gen,formula_LiDyAg2_relaxed.cif,-0.0010881722,-0.8636188259442884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiDyAg2_relaxed.cif,-0.24735865,LiDyAg2,8.0,0.0
DiffCSP-gen,formula_MgCd5_relaxed.cif,-0.0018118471,-0.3697443298524264,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCd5_relaxed.cif,-0.044508442,MgCd5,12.0,0.0
DiffCSP-gen,formula_LiSmYCoBr5O_relaxed.cif,1.0000577,-0.430912752375588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSmYCoBr5O_relaxed.cif,-1.9305964,LiSmYCoBr5O,2.8,1.6613247725836149
DiffCSP-gen,formula_Lu4Al5Pt3_relaxed.cif,0.00010405108,-0.0333281315410236,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu4Al5Pt3_relaxed.cif,-1.0134728,Lu4Al5Pt3,5.416666666666667,1.8911342863183696
DiffCSP-gen,formula_MgGa_relaxed.cif,-0.00049573556,-0.0219000639596636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgGa_relaxed.cif,-0.13860822,MgGa,9.333333333333334,0.74535599249993
DiffCSP-gen,formula_LiPrSnPb_relaxed.cif,0.0010269731,-0.0232959523501272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPrSnPb_relaxed.cif,-0.51718456,LiPrSnPb,12.0,0.0
DiffCSP-gen,formula_LiErTmAg_relaxed.cif,-0.0003328435,-1.0210741848746097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiErTmAg_relaxed.cif,-0.15377304,LiErTmAg,8.0,0.0
DiffCSP-gen,formula_LiHoMg4_relaxed.cif,-0.00035342202,-0.0383544481216337,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHoMg4_relaxed.cif,-0.012865379,LiHoMg4,11.0,0.5773502691896257
DiffCSP-gen,formula_LiInAg2_relaxed.cif,-0.0014025569,-0.3381906036137134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiInAg2_relaxed.cif,-0.20337072,LiInAg2,8.0,0.0
DiffCSP-gen,formula_Mg(FeO2)2_relaxed.cif,0.996246,-0.5502862690015904,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg(FeO2)2_relaxed.cif,-2.0520208,Mg(FeO2)2,3.142857142857143,1.4568627181693672
DiffCSP-gen,formula_LiP2O5_relaxed.cif,1.0008879,-1.0187825580498826,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiP2O5_relaxed.cif,-2.5265822,LiP2O5,1.75,0.9013878188659973
DiffCSP-gen,formula_Mg(GeO3)2_relaxed.cif,1.0002621,-0.1732442360940475,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg(GeO3)2_relaxed.cif,-1.9135966,Mg(GeO3)2,2.0,1.0540925533894598
DiffCSP-gen,formula_LiCu6AgSe12_relaxed.cif,0.9993608,-0.0537408092362885,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu6AgSe12_relaxed.cif,-0.36292455,LiCu6AgSe12,3.5,0.7416198487095663
DiffCSP-gen,formula_LiZnPtAu_relaxed.cif,-0.0020715445,-0.679123660256448,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZnPtAu_relaxed.cif,-0.5489952,LiZnPtAu,8.0,0.0
DiffCSP-gen,formula_Mn2Al3FeCo_relaxed.cif,-0.00043087453,-0.0384982454946188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2Al3FeCo_relaxed.cif,-0.2574042,Mn2Al3FeCo,7.0,2.0701966780270626
DiffCSP-gen,formula_MgAlAg_relaxed.cif,0.0012343079,-0.0572825307501062,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAlAg_relaxed.cif,-0.14720385,MgAlAg,12.0,0.0
DiffCSP-gen,formula_LiMnFe4NiO7_relaxed.cif,0.78884387,-0.1051182626768784,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnFe4NiO7_relaxed.cif,-1.6447918,LiMnFe4NiO7,3.7142857142857144,1.0301575072754254
DiffCSP-gen,formula_LiLu_relaxed.cif,-0.001693219,-1.2358986995901868e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLu_relaxed.cif,0.34475598,LiLu,8.0,0.0
DiffCSP-gen,formula_LiScCdGa_relaxed.cif,-0.00240241,-1.1808728782735188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiScCdGa_relaxed.cif,-0.39067894,LiScCdGa,8.0,0.0
DiffCSP-gen,formula_MgHg_relaxed.cif,0.00019166619,-0.0725856129327884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgHg_relaxed.cif,-0.2407591,MgHg,8.0,0.0
DiffCSP-gen,formula_LiEu4ZnSb_relaxed.cif,-0.0019160584,-0.0160746300465226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEu4ZnSb_relaxed.cif,-0.5185981,LiEu4ZnSb,3.7142857142857144,1.1605769149479945
DiffCSP-gen,formula_Mg2In_relaxed.cif,0.00041619316,-0.010675260344099,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2In_relaxed.cif,-0.063976415,Mg2In,12.0,0.0
DiffCSP-gen,formula_LiCo6O11_relaxed.cif,-0.0013184622,-0.0478589359830956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCo6O11_relaxed.cif,-1.2285706,LiCo6O11,3.7777777777777777,1.227262335243029
DiffCSP-gen,formula_LiMg2N_relaxed.cif,-0.00046914443,-1.8484049242171218e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2N_relaxed.cif,-0.5402976,LiMg2N,6.0,3.6742346141747673
DiffCSP-gen,formula_Lu4Ni4O11_relaxed.cif,0.9993241,-0.172370055851393,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu4Ni4O11_relaxed.cif,-2.5425715,Lu4Ni4O11,3.3157894736842106,1.6239209074254222
DiffCSP-gen,formula_LiNbB5_relaxed.cif,0.0015812144,-0.2312951149853537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNbB5_relaxed.cif,-0.40370363,LiNbB5,4.928571428571429,2.1535447759544764
DiffCSP-gen,formula_LuCuO2_relaxed.cif,1.0020322,-0.1277325224681597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCuO2_relaxed.cif,-2.7839081,LuCuO2,2.5,2.0615528128088303
DiffCSP-gen,formula_LiTiNi2Ag3HgO8_relaxed.cif,0.85695314,-0.5613511004964707,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiNi2Ag3HgO8_relaxed.cif,-1.2915751,LiTiNi2Ag3HgO8,2.75,1.0307764064044151
DiffCSP-gen,formula_Mg2ScAu_relaxed.cif,-0.0011752471,-8.441076368950565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2ScAu_relaxed.cif,-0.4322854,Mg2ScAu,12.0,0.0
DiffCSP-gen,formula_Mg2ZrWO8_relaxed.cif,0.9998698,-0.6142613844683809,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2ZrWO8_relaxed.cif,-2.5766997,Mg2ZrWO8,3.6666666666666665,1.699673171197595
DiffCSP-gen,formula_LiU5Se8_relaxed.cif,0.00015296414,-0.0066618580171591,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiU5Se8_relaxed.cif,-1.4701141,LiU5Se8,4.642857142857143,1.7157731642091876
DiffCSP-gen,formula_MgCrI4_relaxed.cif,0.0029625446,-0.1455091388431488,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCrI4_relaxed.cif,-0.748024,MgCrI4,3.3333333333333335,1.3743685418725535
DiffCSP-gen,formula_Mg2Sn_relaxed.cif,0.00011759251,-0.070691494522916,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Sn_relaxed.cif,-0.09558648,Mg2Sn,11.333333333333334,0.9428090415820634
DiffCSP-gen,formula_MgCd_relaxed.cif,-0.0013583936,-1.1332236232672225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCd_relaxed.cif,-0.08043906,MgCd,12.0,0.0
DiffCSP-gen,formula_LiGa6AgO12_relaxed.cif,0.9964287,-0.060382259795986,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGa6AgO12_relaxed.cif,-1.8931237,LiGa6AgO12,3.5,0.9219544457292888
DiffCSP-gen,formula_LuCoGe_relaxed.cif,0.00022638589,-9.962037378160692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCoGe_relaxed.cif,-0.66531897,LuCoGe,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_LiFe6Cu2NiO10_relaxed.cif,0.0009783395,-2.229516760161573,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe6Cu2NiO10_relaxed.cif,-1.4710191,LiFe6Cu2NiO10,4.3,1.1
DiffCSP-gen,formula_LiV2SnWO8_relaxed.cif,0.9986384,-0.1971910414943974,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2SnWO8_relaxed.cif,-2.3118753,LiV2SnWO8,4.0,1.4675987714106855
DiffCSP-gen,formula_LiMnHg(SeO3)4_relaxed.cif,0.9995738,-0.5087846200420365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnHg(SeO3)4_relaxed.cif,-1.3151703,LiMnHg(SeO3)4,1.631578947368421,0.871207650381413
DiffCSP-gen,formula_Mg3Ta(MnSi)4_relaxed.cif,-0.0006792955,-1.164906898670218e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Ta(MnSi)4_relaxed.cif,-0.29766747,Mg3Ta(MnSi)4,5.666666666666667,2.4267032964268394
DiffCSP-gen,formula_Mn2Al7Co3Ni4_relaxed.cif,-0.00045914948,-1.2179540165428375,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2Al7Co3Ni4_relaxed.cif,-0.42666882,Mn2Al7Co3Ni4,6.75,2.8613807855648994
DiffCSP-gen,formula_LiEuZn_relaxed.cif,-0.0020466223,-1.395507092202636,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiEuZn_relaxed.cif,-0.16433121,LiEuZn,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_LiPbAu_relaxed.cif,-0.001538638,-1.6938152073788653,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPbAu_relaxed.cif,-0.29965937,LiPbAu,6.0,2.449489742783178
DiffCSP-gen,formula_LiP3(SeO7)2_relaxed.cif,0.9980254,-0.2350055786235127,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiP3(SeO7)2_relaxed.cif,-1.8021247,LiP3(SeO7)2,1.7,1.004987562112089
DiffCSP-gen,formula_Mg2Be4ZnFe2N_relaxed.cif,-0.001435969,-2.003713144758074,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Be4ZnFe2N_relaxed.cif,-0.2635786,Mg2Be4ZnFe2N,4.1,1.9209372712298547
DiffCSP-gen,formula_LiHf2MnO6_relaxed.cif,0.99677086,-0.265026905981178,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHf2MnO6_relaxed.cif,-3.2803497,LiHf2MnO6,3.6,1.3564659966250538
DiffCSP-gen,formula_LiMn2Nb_relaxed.cif,0.0010286495,-1.6189607889834006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn2Nb_relaxed.cif,0.22987288,LiMn2Nb,8.0,0.0
DiffCSP-gen,formula_LuThAu2_relaxed.cif,0.00014776364,-0.5963019463629284,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuThAu2_relaxed.cif,-0.7576318,LuThAu2,8.0,0.0
DiffCSP-gen,formula_LiMg2Ni(SnO4)2_relaxed.cif,1.001752,-1.4708762094837993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2Ni(SnO4)2_relaxed.cif,-2.1520503,LiMg2Ni(SnO4)2,3.4285714285714284,2.0946968998021687
DiffCSP-gen,formula_LiMn3O4_relaxed.cif,0.0013624877,-0.8940561288459523,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn3O4_relaxed.cif,-1.9493573,LiMn3O4,4.25,1.0897247358851685
DiffCSP-gen,formula_MgFe2CoPO10_relaxed.cif,-0.0029425323,-0.0914634777311048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgFe2CoPO10_relaxed.cif,-1.8108402,MgFe2CoPO10,2.7333333333333334,1.730767331432956
DiffCSP-gen,formula_LiPd3F8_relaxed.cif,0.00025519356,-9.058239949260932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPd3F8_relaxed.cif,-1.8890837,LiPd3F8,4.0,1.4142135623730951
DiffCSP-gen,formula_LuSi3Pd_relaxed.cif,0.000531096,-0.2985438498512224,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuSi3Pd_relaxed.cif,-0.64453423,LuSi3Pd,6.0,3.03315017762062
DiffCSP-gen,formula_LiSiBHO5_relaxed.cif,0.99885726,-0.4606132256375458,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSiBHO5_relaxed.cif,-2.3454666,LiSiBHO5,1.8888888888888888,1.0999438818457405
DiffCSP-gen,formula_Mn13Fe(PPt2)2_relaxed.cif,-0.0025402568,-0.0216588635116855,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn13Fe(PPt2)2_relaxed.cif,-0.2662785,Mn13Fe(PPt2)2,10.4,1.881488772222678
DiffCSP-gen,formula_LiHfRh2_relaxed.cif,-0.0020263381,-2.438570134152508e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHfRh2_relaxed.cif,-0.74341345,LiHfRh2,8.0,0.0
DiffCSP-gen,formula_LiTi6O8_relaxed.cif,-0.0011544339,-0.1767349446915812,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi6O8_relaxed.cif,-2.9869275,LiTi6O8,5.2,0.9797958971132713
DiffCSP-gen,formula_Mg3U3MnSn2_relaxed.cif,-0.00030071288,-0.8590013939623563,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3U3MnSn2_relaxed.cif,0.06821084,Mg3U3MnSn2,4.666666666666667,2.8674417556808756
DiffCSP-gen,formula_Lu2AgRu_relaxed.cif,-0.0008913912,-5.860762305845877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2AgRu_relaxed.cif,-0.40823007,Lu2AgRu,8.0,0.0
DiffCSP-gen,formula_LiZnHg2_relaxed.cif,-0.0029736087,-0.167341130019852,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZnHg2_relaxed.cif,-0.18704787,LiZnHg2,8.0,0.0
DiffCSP-gen,formula_Mg3SnO6_relaxed.cif,1.0007753,-0.043595051633169,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3SnO6_relaxed.cif,-2.5339513,Mg3SnO6,4.8,0.9797958971132713
DiffCSP-gen,formula_LiTl2AsCl6_relaxed.cif,0.9997047,-1.68380192678846,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTl2AsCl6_relaxed.cif,-1.405993,LiTl2AsCl6,4.8,3.919183588453085
DiffCSP-gen,formula_Mn(BW)2_relaxed.cif,-6.559864e-05,-1.331350184782954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn(BW)2_relaxed.cif,-0.3991195,Mn(BW)2,3.6,2.244994432064365
DiffCSP-gen,formula_LiFeS_relaxed.cif,-0.0037249401,6.174757161558544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFeS_relaxed.cif,-0.9012455,LiFeS,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_Mg2InGa4Au5_relaxed.cif,0.0005853884,-0.056948855364717,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2InGa4Au5_relaxed.cif,-0.34012836,Mg2InGa4Au5,5.916666666666667,1.6051133570215186
DiffCSP-gen,formula_Lu8NiB7_relaxed.cif,-0.0019956753,-2.2080154976478253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu8NiB7_relaxed.cif,-0.47812387,Lu8NiB7,3.875,2.1469455046647083
DiffCSP-gen,formula_LiV2O4_relaxed.cif,0.9987329,-0.1307103695288939,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV2O4_relaxed.cif,-2.4306853,LiV2O4,4.428571428571429,0.9035079029052514
DiffCSP-gen,formula_LiHoLuZn_relaxed.cif,-0.0023273155,-9.500759753674342e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHoLuZn_relaxed.cif,-0.14860716,LiHoLuZn,8.0,0.0
DiffCSP-gen,formula_LiTiCu6PbO11_relaxed.cif,0.00017999485,-0.0757257143418183,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiCu6PbO11_relaxed.cif,-1.3702711,LiTiCu6PbO11,3.1,0.7681145747868608
DiffCSP-gen,formula_LuCu_relaxed.cif,-0.00053749606,-5.6278127246378644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCu_relaxed.cif,-0.2828074,LuCu,8.0,0.0
DiffCSP-gen,formula_LiV3CoO7_relaxed.cif,0.99897027,-1.86781665262841,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3CoO7_relaxed.cif,-2.2178557,LiV3CoO7,3.1666666666666665,1.1426091000668408
DiffCSP-gen,formula_MgCu2Si4O13_relaxed.cif,0.9977554,-0.5085769790156158,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCu2Si4O13_relaxed.cif,-2.321161,MgCu2Si4O13,2.25,1.1779218989389746
DiffCSP-gen,formula_Mn2CoBOF8_relaxed.cif,1.0007625,-0.6599081252630957,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2CoBOF8_relaxed.cif,-2.73275,Mn2CoBOF8,2.6923076923076925,1.7709022204955904
DiffCSP-gen,formula_Mg2Ti2B_relaxed.cif,1.2256205e-06,-0.1585453362900557,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Ti2B_relaxed.cif,-0.22894141,Mg2Ti2B,2.8,1.7962924780409975
DiffCSP-gen,formula_LiSm(CdS2)2_relaxed.cif,0.99851775,-6.160808507668546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSm(CdS2)2_relaxed.cif,-1.4250042,LiSm(CdS2)2,6.0,0.0
DiffCSP-gen,formula_LiInAgAu_relaxed.cif,-0.0016010106,-0.9582063050321168,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiInAgAu_relaxed.cif,-0.2929963,LiInAgAu,8.0,0.0
DiffCSP-gen,formula_LiYRh2_relaxed.cif,-0.0007950179,-1.4072922380822217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYRh2_relaxed.cif,-0.5006962,LiYRh2,8.0,0.0
DiffCSP-gen,formula_MgTaNbHgTe6_relaxed.cif,0.00058505684,-0.033256742828023,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgTaNbHgTe6_relaxed.cif,-0.6627102,MgTaNbHgTe6,3.5,1.2041594578792296
DiffCSP-gen,formula_LiHoMgIn_relaxed.cif,-0.00096272305,-0.4028474038810262,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHoMgIn_relaxed.cif,-0.27829796,LiHoMgIn,8.0,0.0
DiffCSP-gen,formula_LuCuNi_relaxed.cif,-0.0008849874,-0.8187470895947339,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuCuNi_relaxed.cif,-0.42150986,LuCuNi,6.0,4.242640687119285
DiffCSP-gen,formula_LiTm3As3Rh2_relaxed.cif,-0.0004035905,-0.0065671751380299,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTm3As3Rh2_relaxed.cif,-1.1099255,LiTm3As3Rh2,4.444444444444445,1.7391639824998364
DiffCSP-gen,formula_MgPbS2_relaxed.cif,0.9981911,-0.5374007344399417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgPbS2_relaxed.cif,-1.2551275,MgPbS2,4.5,1.5
DiffCSP-gen,formula_MgZn_relaxed.cif,-0.0009463504,-1.61347283076849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZn_relaxed.cif,-0.10449416,MgZn,8.0,0.0
DiffCSP-gen,formula_MgFe(HO2)2_relaxed.cif,0.99806213,-0.0293954255348983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgFe(HO2)2_relaxed.cif,-1.8772618,MgFe(HO2)2,2.125,1.7633419974582356
DiffCSP-gen,formula_LiMn4FeCoO11_relaxed.cif,1.0030668,-0.093682048489037,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn4FeCoO11_relaxed.cif,-1.7507392,LiMn4FeCoO11,3.8333333333333335,1.0671873729054748
DiffCSP-gen,formula_LiTi2CuO5_relaxed.cif,0.9989419,-1.0810044454064227,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi2CuO5_relaxed.cif,-2.7441752,LiTi2CuO5,2.7777777777777777,1.0304020550550783
DiffCSP-gen,formula_LiZrSbI_relaxed.cif,7.336587e-05,-0.2116482291852822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZrSbI_relaxed.cif,-0.94216764,LiZrSbI,5.25,1.299038105676658
DiffCSP-gen,formula_LiCu3Si2(SnO6)2_relaxed.cif,0.9973731,-0.0574098906658594,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu3Si2(SnO6)2_relaxed.cif,-1.9680977,LiCu3Si2(SnO6)2,2.6,1.624807680927192
DiffCSP-gen,formula_Mg5Cd_relaxed.cif,-4.4941902e-05,3.4385105587039106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg5Cd_relaxed.cif,-0.067713566,Mg5Cd,12.0,0.0
DiffCSP-gen,formula_LiCo2F4_relaxed.cif,1.0010556,-1.5477640738588565,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCo2F4_relaxed.cif,-2.404806,LiCo2F4,4.571428571428571,0.9035079029052512
DiffCSP-gen,formula_LiInRh2_relaxed.cif,-0.0015888587,-1.5354379451136801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiInRh2_relaxed.cif,-0.38974172,LiInRh2,8.0,0.0
DiffCSP-gen,formula_MgSc2Cd2In2Hg_relaxed.cif,-0.0009158291,-0.0508545829412495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgSc2Cd2In2Hg_relaxed.cif,-0.28539664,MgSc2Cd2In2Hg,12.0,0.0
DiffCSP-gen,formula_Lu4ZnCu7Si_relaxed.cif,-0.00020463765,-8.531523911312044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu4ZnCu7Si_relaxed.cif,-0.37248832,Lu4ZnCu7Si,4.846153846153846,2.1428289657206334
DiffCSP-gen,formula_LiFeCoCu2Ag2O6F7_relaxed.cif,0.0014427416,-0.0629809921681497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFeCoCu2Ag2O6F7_relaxed.cif,-1.4845505,LiFeCoCu2Ag2O6F7,2.8,1.4000000000000001
DiffCSP-gen,formula_MgGaPd2_relaxed.cif,0.00027681142,-7.765761823378494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgGaPd2_relaxed.cif,-0.7032374,MgGaPd2,8.0,0.0
DiffCSP-gen,formula_Lu2Mg2Sb2Pd3Au_relaxed.cif,-0.00078959763,-0.7463080058403431,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2Mg2Sb2Pd3Au_relaxed.cif,-0.8372686,Lu2Mg2Sb2Pd3Au,5.6,1.624807680927192
DiffCSP-gen,formula_MgV(GeO4)2_relaxed.cif,0.99945617,-1.656361371486209,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgV(GeO4)2_relaxed.cif,-2.1574574,MgV(GeO4)2,2.5,1.5545631755148024
DiffCSP-gen,formula_LiPrYErFeNi2Ge4Au3_relaxed.cif,-0.0007177703,-0.0113152058839822,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPrYErFeNi2Ge4Au3_relaxed.cif,-0.54636526,LiPrYErFeNi2Ge4Au3,5.428571428571429,1.8789923482808435
DiffCSP-gen,formula_Mg3Sc_relaxed.cif,0.0001514107,-1.2323207658548073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Sc_relaxed.cif,0.0042324513,Mg3Sc,8.0,0.0
DiffCSP-gen,formula_LiMnCu2(PO5)2_relaxed.cif,0.0026998706,-0.0888106708729218,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnCu2(PO5)2_relaxed.cif,-1.9836015,LiMnCu2(PO5)2,2.3125,1.3564084008881692
DiffCSP-gen,formula_LiFe2NiO4_relaxed.cif,0.9965123,-1.7576393321134428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe2NiO4_relaxed.cif,-1.6692963,LiFe2NiO4,6.0,0.0
DiffCSP-gen,formula_LiYScCd_relaxed.cif,-0.002736114,-6.618461507687905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYScCd_relaxed.cif,-0.15307762,LiYScCd,8.0,0.0
DiffCSP-gen,formula_Mg2AgP2_relaxed.cif,0.9980544,-0.0653378100486462,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2AgP2_relaxed.cif,-0.50596666,Mg2AgP2,5.6,1.3564659966250536
DiffCSP-gen,formula_LiZnRh2_relaxed.cif,-0.001148209,-1.4800122596266178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZnRh2_relaxed.cif,-0.32971168,LiZnRh2,8.0,0.0
DiffCSP-gen,formula_LiPmCuIr_relaxed.cif,-0.0008975901,-0.0155230138535387,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPmCuIr_relaxed.cif,-0.39846975,LiPmCuIr,6.0,0.7071067811865476
DiffCSP-gen,formula_MgUZn2_relaxed.cif,-0.00068989024,3.268764204093753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgUZn2_relaxed.cif,0.03729561,MgUZn2,8.0,0.0
DiffCSP-gen,formula_Mn2InSbPt3_relaxed.cif,-0.0016992353,-0.3243688130601194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2InSbPt3_relaxed.cif,-0.37794805,Mn2InSbPt3,6.857142857142857,1.2453996981544782
DiffCSP-gen,formula_MgCr2Si2SnSe8_relaxed.cif,0.64646447,-1.1179421059792456e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCr2Si2SnSe8_relaxed.cif,-0.60779905,MgCr2Si2SnSe8,4.428571428571429,1.3997084244475304
DiffCSP-gen,formula_LiHfTiO5_relaxed.cif,0.99929404,-0.3482997694707053,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiHfTiO5_relaxed.cif,-3.1965456,LiHfTiO5,3.125,1.165922381636102
DiffCSP-gen,formula_LiTbAs_relaxed.cif,-0.0017090477,5.2922109403696446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTbAs_relaxed.cif,-1.0758644,LiTbAs,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Mg11Ni3Sn_relaxed.cif,-0.00035771355,-1.2032154106931938,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg11Ni3Sn_relaxed.cif,-0.15799335,Mg11Ni3Sn,6.133333333333334,3.5752233807445126
DiffCSP-gen,formula_MgCu_relaxed.cif,0.000100173056,-4.5571487545452456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCu_relaxed.cif,-0.13764948,MgCu,8.0,0.0
DiffCSP-gen,formula_Lu2ZnGaW2_relaxed.cif,0.0013307594,-0.2574434328697656,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu2ZnGaW2_relaxed.cif,-0.17209238,Lu2ZnGaW2,8.666666666666666,3.771236166328254
DiffCSP-gen,formula_LiVCr2Ni3O10F_relaxed.cif,0.99973214,-0.2240577050998538,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiVCr2Ni3O10F_relaxed.cif,-1.7093383,LiVCr2Ni3O10F,2.2222222222222223,1.227262335243029
DiffCSP-gen,formula_Mg2Fe2SnO7_relaxed.cif,0.9964794,-0.2592551271894489,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Fe2SnO7_relaxed.cif,-2.2252765,Mg2Fe2SnO7,4.083333333333333,0.8620067027323833
DiffCSP-gen,formula_LiLaSmGdS4_relaxed.cif,-5.07012e-05,-1.20668829927314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiLaSmGdS4_relaxed.cif,-2.2719102,LiLaSmGdS4,6.0,0.0
DiffCSP-gen,formula_LiV3CoO9_relaxed.cif,1.0000516,-1.6782150056775835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV3CoO9_relaxed.cif,-2.2342904,LiV3CoO9,2.142857142857143,1.2453996981544782
DiffCSP-gen,formula_LiMnV4O11_relaxed.cif,0.99990475,-0.4909809494749739,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnV4O11_relaxed.cif,-2.30173,LiMnV4O11,2.0588235294117645,0.9982683969692435
DiffCSP-gen,formula_LuSi5Ni_relaxed.cif,0.00010073185,-0.0526488757043737,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuSi5Ni_relaxed.cif,-0.3234144,LuSi5Ni,4.0,2.6186146828319083
DiffCSP-gen,formula_LiTb2Ga3O10_relaxed.cif,0.0005340725,-1.280087958466211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTb2Ga3O10_relaxed.cif,-2.4378397,LiTb2Ga3O10,2.75,2.165063509461097
DiffCSP-gen,formula_LiYP_relaxed.cif,-0.0012467057,-0.6365445612768544,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiYP_relaxed.cif,-1.117322,LiYP,7.333333333333333,1.247219128924647
DiffCSP-gen,formula_MgPPt5_relaxed.cif,-0.0009854697,-7.075846280041221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgPPt5_relaxed.cif,-0.537104,MgPPt5,5.714285714285714,4.462999814803803
DiffCSP-gen,formula_MgUMnZnFeSn2Pd_relaxed.cif,-0.0008922443,-0.7309767778623372,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgUMnZnFeSn2Pd_relaxed.cif,-0.21851948,MgUMnZnFeSn2Pd,5.25,2.947456530637899
DiffCSP-gen,formula_MgCuNi4_relaxed.cif,0.0013129078,-1.8477975557547165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgCuNi4_relaxed.cif,-0.12652342,MgCuNi4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_MgAl3_relaxed.cif,0.0007224232,-0.0373908512128593,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAl3_relaxed.cif,0.010264814,MgAl3,12.0,0.0
DiffCSP-gen,formula_LiPH9O7F2_relaxed.cif,1.0000149,-1.615148464030551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPH9O7F2_relaxed.cif,-1.8557726,LiPH9O7F2,1.6,0.9695359714832659
DiffCSP-gen,formula_LiFe3O4_relaxed.cif,0.9973674,-0.8875023950087116,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe3O4_relaxed.cif,-1.8205218,LiFe3O4,5.4375,0.6091746465505602
DiffCSP-gen,formula_Mg7Fe2O11_relaxed.cif,0.9985652,-0.0885311786348099,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg7Fe2O11_relaxed.cif,-2.4174616,Mg7Fe2O11,4.25,1.0428326807307104
DiffCSP-gen,formula_LiGeRh_relaxed.cif,-0.0004188381,7.940130630802236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGeRh_relaxed.cif,-0.5683604,LiGeRh,8.0,2.943920288775949
DiffCSP-gen,formula_LiPrBi_relaxed.cif,-0.0009727739,-1.7022449307232517,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPrBi_relaxed.cif,-0.707881,LiPrBi,6.0,4.242640687119285
DiffCSP-gen,formula_LiV4O9F2_relaxed.cif,1.0003195,-1.0289098507821577,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV4O9F2_relaxed.cif,-2.4421747,LiV4O9F2,2.0,0.9354143466934853
DiffCSP-gen,formula_Mg2As_relaxed.cif,-0.0021958947,-1.9090475539709144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2As_relaxed.cif,-0.47241852,Mg2As,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Mg2CuPt3O8_relaxed.cif,0.83927166,-0.0456048757492043,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2CuPt3O8_relaxed.cif,-1.5203202,Mg2CuPt3O8,4.428571428571429,0.9035079029052514
DiffCSP-gen,formula_Mg2TiZnInNi_relaxed.cif,-0.00048225746,-0.8769319424324233,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2TiZnInNi_relaxed.cif,-0.2088968,Mg2TiZnInNi,7.666666666666667,3.2998316455372216
DiffCSP-gen,formula_LiSb3(PO5)2_relaxed.cif,1.0011543,-1.3228114488801002,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSb3(PO5)2_relaxed.cif,-2.2809112,LiSb3(PO5)2,1.8125,1.0135796712641785
DiffCSP-gen,formula_MgZn2Cd(SbS)2_relaxed.cif,-0.0012533776,-3.274933130338703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZn2Cd(SbS)2_relaxed.cif,-0.52405554,MgZn2Cd(SbS)2,4.0,1.224744871391589
DiffCSP-gen,formula_LiSb2P4O13_relaxed.cif,0.9998385,-1.3188490748661517,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSb2P4O13_relaxed.cif,-2.4235566,LiSb2P4O13,2.0,1.1832159566199232
DiffCSP-gen,formula_Mn10CoO7F_relaxed.cif,-0.0022543073,-0.8237093825900498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn10CoO7F_relaxed.cif,-1.6578711,Mn10CoO7F,3.4210526315789473,1.091391650175143
DiffCSP-gen,formula_LuGa5Co_relaxed.cif,-0.0002664104,3.699358925891347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LuGa5Co_relaxed.cif,-0.4453368,LuGa5Co,6.285714285714286,3.9897828696482693
DiffCSP-gen,formula_Mg5Mn(OsO6)2_relaxed.cif,-0.001534164,-0.1353198881417777,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg5Mn(OsO6)2_relaxed.cif,-2.3570523,Mg5Mn(OsO6)2,4.05,1.7168284713389397
DiffCSP-gen,formula_MgFe(Cu2O3)3_relaxed.cif,-0.00031235814,-0.0109105192150804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgFe(Cu2O3)3_relaxed.cif,-1.2387698,MgFe(Cu2O3)3,3.5294117647058822,0.6056253024110001
DiffCSP-gen,formula_LiTl2Ga_relaxed.cif,-0.0021675974,-1.1274885432830366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTl2Ga_relaxed.cif,-0.16110358,LiTl2Ga,8.0,0.0
DiffCSP-gen,formula_Mg3O4_relaxed.cif,0.99932384,-0.0527914594140292,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3O4_relaxed.cif,-2.4329002,Mg3O4,3.5,1.2955969390869324
DiffCSP-gen,formula_Mg2Se7O9_relaxed.cif,0.9996841,-0.3063162336909399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Se7O9_relaxed.cif,-1.3182566,Mg2Se7O9,1.7222222222222223,1.238527600533775
DiffCSP-gen,formula_LiPd(CO3)2_relaxed.cif,0.9971647,-0.2919240240621271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPd(CO3)2_relaxed.cif,-1.4739977,LiPd(CO3)2,1.8,0.9797958971132712
DiffCSP-gen,formula_Mn2P_relaxed.cif,-0.0020371638,-1.6286390282084198e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2P_relaxed.cif,-0.4935308,Mn2P,4.333333333333333,0.4714045207910316
DiffCSP-gen,formula_Mn2H4N2OF2_relaxed.cif,0.9986414,-0.7813178661956937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2H4N2OF2_relaxed.cif,-1.3711858,Mn2H4N2OF2,2.1818181818181817,1.3360853142453697
DiffCSP-gen,formula_LiZrTi2O8_relaxed.cif,0.9980563,-1.2926620692197417,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZrTi2O8_relaxed.cif,-2.9004583,LiZrTi2O8,2.5,1.4433756729740645
DiffCSP-gen,formula_MgNi2_relaxed.cif,-0.00050613284,-1.443457726366207e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgNi2_relaxed.cif,-0.22014534,MgNi2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_LiV4(SiO4)3_relaxed.cif,0.99914527,-0.2221649438299405,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV4(SiO4)3_relaxed.cif,-2.6878588,LiV4(SiO4)3,2.35,1.3143439428094916
DiffCSP-gen,formula_LiCu2Te5O12_relaxed.cif,0.0057215914,-1.3029898315690722,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiCu2Te5O12_relaxed.cif,-1.4640065,LiCu2Te5O12,2.4,0.8602325267042626
DiffCSP-gen,formula_LiZnCd2Se3Cl_relaxed.cif,0.99470305,-1.0781181917566716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiZnCd2Se3Cl_relaxed.cif,-0.9783629,LiZnCd2Se3Cl,4.0,0.0
DiffCSP-gen,formula_LiFe(NiO2)2_relaxed.cif,0.40956685,-0.4780412876350738,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiFe(NiO2)2_relaxed.cif,-1.4728726,LiFe(NiO2)2,5.4375,1.0588171466310885
DiffCSP-gen,formula_LiMgV3SnO8_relaxed.cif,0.9985601,-0.022167250146075,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMgV3SnO8_relaxed.cif,-2.5188003,LiMgV3SnO8,4.571428571428571,0.9035079029052514
DiffCSP-gen,formula_LiGaI2_relaxed.cif,0.9962994,-0.7259705908340089,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiGaI2_relaxed.cif,-0.94433725,LiGaI2,3.0,0.0
DiffCSP-gen,formula_MgAu4S5_relaxed.cif,1.0007943,-0.2185728334080028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgAu4S5_relaxed.cif,-0.5837397,MgAu4S5,3.2,0.9797958971132713
DiffCSP-gen,formula_LiScSe2_relaxed.cif,1.0000975,-0.0042637020024905,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiScSe2_relaxed.cif,-1.7439225,LiScSe2,6.0,0.0
DiffCSP-gen,formula_LiPmTmRu_relaxed.cif,-0.00090942904,-6.39680738314921e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPmTmRu_relaxed.cif,-0.2529242,LiPmTmRu,8.0,0.0
DiffCSP-gen,formula_LiPb2I6N_relaxed.cif,0.9988291,-0.2715482748989945,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiPb2I6N_relaxed.cif,-0.5040022,LiPb2I6N,2.5,1.284523257866513
DiffCSP-gen,formula_MgZn5_relaxed.cif,-7.659197e-05,-1.2820038379622585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZn5_relaxed.cif,-0.09426984,MgZn5,11.0,1.0
DiffCSP-gen,formula_MgNi5_relaxed.cif,0.000731498,-0.6920311717154863,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgNi5_relaxed.cif,-0.0671297,MgNi5,7.0,1.0
DiffCSP-gen,formula_LiErAgSn5_relaxed.cif,0.0012989864,-0.1548912314623614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiErAgSn5_relaxed.cif,-0.29141718,LiErAgSn5,7.875,1.7633419974582356
DiffCSP-gen,formula_MgZrTi2SiAu3_relaxed.cif,0.0008590631,-1.2975701043391377,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_MgZrTi2SiAu3_relaxed.cif,-0.47518766,MgZrTi2SiAu3,11.0,1.0
DiffCSP-gen,formula_LiV5HO11_relaxed.cif,0.9995992,-0.1754603757402846,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiV5HO11_relaxed.cif,-2.2849803,LiV5HO11,2.5,1.0671873729054748
DiffCSP-gen,formula_LiMnFe(Cu3S4)2_relaxed.cif,0.00035312027,-0.0527614857161754,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMnFe(Cu3S4)2_relaxed.cif,-0.6514062,LiMnFe(Cu3S4)2,4.294117647058823,0.7487012977269327
DiffCSP-gen,formula_LiSc3(SCl)2_relaxed.cif,0.9990442,-0.0555041949220495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSc3(SCl)2_relaxed.cif,-2.0540874,LiSc3(SCl)2,4.875,0.5994789404140899
DiffCSP-gen,formula_LiTiVZn2GeO9_relaxed.cif,0.99864554,-1.1027818689871658,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTiVZn2GeO9_relaxed.cif,-2.390268,LiTiVZn2GeO9,2.4,1.254325848148452
DiffCSP-gen,formula_Mg2Zn_relaxed.cif,-0.00090970844,-6.825415844073415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Zn_relaxed.cif,-0.07626307,Mg2Zn,10.666666666666666,0.9428090415820634
DiffCSP-gen,formula_LiNiO2_relaxed.cif,-0.0006162487,-4.391539471780481,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiNiO2_relaxed.cif,-1.3610042,LiNiO2,5.0,0.7071067811865476
DiffCSP-gen,formula_LiY(PO4)2_relaxed.cif,1.0013996,-2.4926826239700643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiY(PO4)2_relaxed.cif,-2.7149289,LiY(PO4)2,2.6666666666666665,2.6246692913372702
DiffCSP-gen,formula_Mg7Pd3_relaxed.cif,0.00011019781,-8.20075994697312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg7Pd3_relaxed.cif,-0.4553749,Mg7Pd3,7.4,1.42828568570857
DiffCSP-gen,formula_Mg2NiN_relaxed.cif,0.0006736703,-1.5205563631762058,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2NiN_relaxed.cif,-0.42148653,Mg2NiN,3.25,0.4330127018922193
DiffCSP-gen,formula_LiMn(TeS2)2_relaxed.cif,0.0030832216,-0.2841170799792744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn(TeS2)2_relaxed.cif,-0.7232566,LiMn(TeS2)2,2.0,1.0
DiffCSP-gen,formula_LiTi4(CuO4)3_relaxed.cif,0.00047700107,-2.8598997957978343,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiTi4(CuO4)3_relaxed.cif,-2.42095,LiTi4(CuO4)3,3.05,0.9205976319760985
DiffCSP-gen,formula_LiMg2Hg_relaxed.cif,-0.0020153634,-0.9697958123811125,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMg2Hg_relaxed.cif,-0.2447407,LiMg2Hg,8.0,0.0
DiffCSP-gen,formula_LiSbH5O2F7_relaxed.cif,1.0011549,-0.9287643560822147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSbH5O2F7_relaxed.cif,-2.1597512,LiSbH5O2F7,1.5625,1.2231491119238078
DiffCSP-gen,formula_LiMn8O9_relaxed.cif,0.00042602792,-0.01810571530357,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiMn8O9_relaxed.cif,-1.8871688,LiMn8O9,5.0,0.4714045207910317
DiffCSP-gen,formula_Mg2Ti3ZnO11_relaxed.cif,0.9976622,-0.1788944975206108,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg2Ti3ZnO11_relaxed.cif,-2.6007977,Mg2Ti3ZnO11,2.764705882352941,1.394502304838788
DiffCSP-gen,formula_Mn2Ge_relaxed.cif,-0.0010587834,-1.0833456162382705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mn2Ge_relaxed.cif,0.012497485,Mn2Ge,8.0,2.943920288775949
DiffCSP-gen,formula_Lu13AlSi3Au_relaxed.cif,-0.00015051663,-0.0069242189262166,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Lu13AlSi3Au_relaxed.cif,-0.45841303,Lu13AlSi3Au,3.5555555555555554,2.0608041101101566
DiffCSP-gen,formula_Mg3Tl_relaxed.cif,-0.0008814484,-0.0043808868296612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_Mg3Tl_relaxed.cif,-0.011281267,Mg3Tl,12.0,0.0
DiffCSP-gen,formula_LiSnAu_relaxed.cif,-0.0002111122,-7.813814157704596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part0/formula_LiSnAu_relaxed.cif,-0.4864927,LiSnAu,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Pd7F13_relaxed.cif,0.0030352548,-1.995569636273918,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd7F13_relaxed.cif,-1.4275097,Pd7F13,2.9,1.2206555615733703
DiffCSP-gen,formula_PmPrSe2_relaxed.cif,-0.0001266636,-0.5018067751810013,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmPrSe2_relaxed.cif,-2.04456,PmPrSe2,6.0,0.0
DiffCSP-gen,formula_Rb2H9CO8_relaxed.cif,0.99947715,-0.8039048050149721,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2H9CO8_relaxed.cif,-1.5686969,Rb2H9CO8,1.75,1.5451537140362444
DiffCSP-gen,formula_NdCuSb2_relaxed.cif,-0.0013609156,-3.8084995883132434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCuSb2_relaxed.cif,-0.7509806,NdCuSb2,7.0,3.3166247903554
DiffCSP-gen,formula_Rb3YCl6_relaxed.cif,1.0015548,-0.5556164724652072,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3YCl6_relaxed.cif,-2.5105746,Rb3YCl6,2.8,2.227105745132009
DiffCSP-gen,formula_PmMg2Zn_relaxed.cif,-0.0021469817,-0.9755438949542588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmMg2Zn_relaxed.cif,-0.21429318,PmMg2Zn,8.5,1.5
DiffCSP-gen,formula_PrSi3Ir_relaxed.cif,0.0007103905,-0.1583702325424242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrSi3Ir_relaxed.cif,-0.8076297,PrSi3Ir,7.0,5.019960159204453
DiffCSP-gen,formula_P11S3_relaxed.cif,1.0003946,-0.4738286462782479,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P11S3_relaxed.cif,0.14380684,P11S3,2.4285714285714284,0.7284313590846836
DiffCSP-gen,formula_PmNdHg2_relaxed.cif,-0.0010339022,-6.511478005152093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNdHg2_relaxed.cif,-0.46309695,PmNdHg2,8.0,0.0
DiffCSP-gen,formula_Rb3TmCl6_relaxed.cif,1.0006162,-0.2396252828694643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3TmCl6_relaxed.cif,-2.5364149,Rb3TmCl6,3.0,2.449489742783178
DiffCSP-gen,formula_RbFeBCO6_relaxed.cif,0.9992044,-0.4134238311087163,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbFeBCO6_relaxed.cif,-1.9034387,RbFeBCO6,2.2,1.6
DiffCSP-gen,formula_Rb2CeInCl5_relaxed.cif,0.99822164,-0.0508411079925584,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CeInCl5_relaxed.cif,-2.203473,Rb2CeInCl5,2.888888888888889,1.7916128329552332
DiffCSP-gen,formula_PH6O7_relaxed.cif,0.9989047,-0.8262860636179626,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH6O7_relaxed.cif,-1.4997009,PH6O7,1.3571428571428572,0.6102859818083951
DiffCSP-gen,formula_PrNd(CoSb)2_relaxed.cif,-0.00028527156,2.1498772822281185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrNd(CoSb)2_relaxed.cif,-0.7330767,PrNd(CoSb)2,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_PmNdTm2_relaxed.cif,-0.00016798824,-0.3756656208869909,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNdTm2_relaxed.cif,0.014064163,PmNdTm2,12.0,0.0
DiffCSP-gen,formula_PmHoPd2_relaxed.cif,-0.00013513118,-1.2838916117314838,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmHoPd2_relaxed.cif,-0.83911526,PmHoPd2,8.0,0.0
DiffCSP-gen,formula_RbBaSrAg2SnO6_relaxed.cif,0.998631,-0.1273544240730572,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbBaSrAg2SnO6_relaxed.cif,-1.8595856,RbBaSrAg2SnO6,2.5833333333333335,1.3202482931462385
DiffCSP-gen,formula_Pm2MgSn_relaxed.cif,-5.3420663e-06,-0.8198499272116567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2MgSn_relaxed.cif,-0.46709743,Pm2MgSn,12.0,0.0
DiffCSP-gen,formula_Rb(RhSe)2_relaxed.cif,-0.0006928444,-0.262633481125359,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb(RhSe)2_relaxed.cif,-0.6652576,Rb(RhSe)2,4.8,1.6000000000000003
DiffCSP-gen,formula_Pb2C(NCl)2_relaxed.cif,0.99789643,-2.004882629989256,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pb2C(NCl)2_relaxed.cif,-0.75589883,Pb2C(NCl)2,2.2857142857142856,0.880630571852711
DiffCSP-gen,formula_Rb2TlSbI6_relaxed.cif,0.9975624,-0.1182780649708648,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2TlSbI6_relaxed.cif,-0.9878491,Rb2TlSbI6,3.0,2.449489742783178
DiffCSP-gen,formula_Pt2O3_relaxed.cif,1.0003229,-3.148121172254444,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pt2O3_relaxed.cif,-0.8277204,Pt2O3,3.6,1.2
DiffCSP-gen,formula_RbInBr3_relaxed.cif,0.99809027,-0.1755394026282972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbInBr3_relaxed.cif,-1.5313244,RbInBr3,3.0,2.449489742783178
DiffCSP-gen,formula_Rb2Cl3_relaxed.cif,0.9995785,-1.034197447030298e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Cl3_relaxed.cif,-2.011342,Rb2Cl3,2.8,2.227105745132009
DiffCSP-gen,formula_PrCoAs_relaxed.cif,-0.0010659844,-7.00382770085584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCoAs_relaxed.cif,-0.84580135,PrCoAs,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_RbAl16Ga3_relaxed.cif,-0.00041783229,-6.429488089019913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAl16Ga3_relaxed.cif,-0.07956885,RbAl16Ga3,9.85,1.2359207094308275
DiffCSP-gen,formula_Rb2ZnAgOF5_relaxed.cif,-0.002315946,-1.5189000798748176,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2ZnAgOF5_relaxed.cif,-2.276972,Rb2ZnAgOF5,4.4,4.054626986542659
DiffCSP-gen,formula_PtPb3ClO4_relaxed.cif,0.9965428,-3.171992254872886,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PtPb3ClO4_relaxed.cif,-1.3192174,PtPb3ClO4,3.0,1.4907119849998598
DiffCSP-gen,formula_Rb2InSnCl6_relaxed.cif,0.99935234,-5.328395848324649,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2InSnCl6_relaxed.cif,-1.8209615,Rb2InSnCl6,3.6,1.9595917942265426
DiffCSP-gen,formula_RbAl2Br4O_relaxed.cif,0.99939036,-0.456010943246422,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAl2Br4O_relaxed.cif,-1.9614834,RbAl2Br4O,1.375,0.4841229182759271
DiffCSP-gen,formula_PS19_relaxed.cif,1.0029407,-0.0276399262994327,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PS19_relaxed.cif,-0.41080087,PS19,1.85,0.47696960070847283
DiffCSP-gen,formula_P3O7_relaxed.cif,1.002826,-2.0517954207711275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3O7_relaxed.cif,-2.3883295,P3O7,1.9,0.8306623862918076
DiffCSP-gen,formula_PmHoBiPt_relaxed.cif,-0.0018033385,-1.5515634477596247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmHoBiPt_relaxed.cif,-0.91860247,PmHoBiPt,8.0,0.0
DiffCSP-gen,formula_NiBi4S3N4_relaxed.cif,0.9990473,-0.3091645552571254,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiBi4S3N4_relaxed.cif,0.07376213,NiBi4S3N4,2.0833333333333335,0.9537935951882996
DiffCSP-gen,formula_Pr4Ga2O7F6_relaxed.cif,1.0006883,-0.2863794889484828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr4Ga2O7F6_relaxed.cif,-3.440447,Pr4Ga2O7F6,2.9473684210526314,1.8201701542937452
DiffCSP-gen,formula_Rb2MnCl6_relaxed.cif,1.0020529,-1.2668135195285057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2MnCl6_relaxed.cif,-1.848778,Rb2MnCl6,4.0,4.546060565661952
DiffCSP-gen,formula_Pr3Cu2Bi3Pt_relaxed.cif,-0.000784263,-0.0353926443071753,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Cu2Bi3Pt_relaxed.cif,-0.67016995,Pr3Cu2Bi3Pt,3.3333333333333335,1.5634719199411433
DiffCSP-gen,formula_Rb2LiAsCl6_relaxed.cif,1.000064,-1.6042382443078629,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2LiAsCl6_relaxed.cif,-1.8216417,Rb2LiAsCl6,4.8,3.919183588453085
DiffCSP-gen,formula_Rb3Al3O8_relaxed.cif,0.99828815,-0.2300268057272735,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Al3O8_relaxed.cif,-2.0831344,Rb3Al3O8,2.642857142857143,1.3942300925673667
DiffCSP-gen,formula_NiPd2_relaxed.cif,-0.00022459775,-9.604091172243905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiPd2_relaxed.cif,-0.027082264,NiPd2,12.0,0.0
DiffCSP-gen,formula_PrGe2Pd_relaxed.cif,3.9473176e-05,-1.0280330548017937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrGe2Pd_relaxed.cif,-0.80074084,PrGe2Pd,6.5,4.387482193696061
DiffCSP-gen,formula_P5HO10_relaxed.cif,1.0004332,-1.7348304468432556,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P5HO10_relaxed.cif,-2.1093416,P5HO10,1.6875,0.8454843286542927
DiffCSP-gen,formula_PrS2_relaxed.cif,-0.0019443594,-4.028264284455331,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrS2_relaxed.cif,-2.031036,PrS2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Pr2Zn3Ge5_relaxed.cif,-0.0012577549,-0.0662165316520094,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Zn3Ge5_relaxed.cif,-0.4397747,Pr2Zn3Ge5,6.0,4.0743097574926725
DiffCSP-gen,formula_Pm3Th_relaxed.cif,-0.00051315874,-7.931441928807964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm3Th_relaxed.cif,0.07365696,Pm3Th,12.0,0.0
DiffCSP-gen,formula_RbLa3Zn2Sb2SI4O3_relaxed.cif,0.99730825,-0.3339435047988889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbLa3Zn2Sb2SI4O3_relaxed.cif,-1.9196576,RbLa3Zn2Sb2SI4O3,1.625,0.9270248108869579
DiffCSP-gen,formula_PmTmAg2_relaxed.cif,-0.000372909,-8.132014714954039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmTmAg2_relaxed.cif,-0.32969403,PmTmAg2,8.0,0.0
DiffCSP-gen,formula_PAu2BrO7_relaxed.cif,0.999383,-0.2674566524912751,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PAu2BrO7_relaxed.cif,-0.9783815,PAu2BrO7,1.8181818181818181,1.1922615498730909
DiffCSP-gen,formula_Pr(FeGe)2_relaxed.cif,-0.0010483116,4.5684123910777256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr(FeGe)2_relaxed.cif,-0.44377694,Pr(FeGe)2,6.4,4.800000000000001
DiffCSP-gen,formula_Rb2CePrBr6_relaxed.cif,0.998947,-0.9786575747429994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CePrBr6_relaxed.cif,-2.0499835,Rb2CePrBr6,4.8,3.919183588453085
DiffCSP-gen,formula_Rb2GaAgCl6_relaxed.cif,0.999997,-0.5790824962722418,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2GaAgCl6_relaxed.cif,-1.7362361,Rb2GaAgCl6,4.2,4.354308211415448
DiffCSP-gen,formula_Pr8In11Cu_relaxed.cif,-0.00014264137,-0.0084642511569556,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr8In11Cu_relaxed.cif,-0.4738982,Pr8In11Cu,4.75,2.662235902394827
DiffCSP-gen,formula_PrSb2Pd_relaxed.cif,-0.00073154643,-7.730969559411023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrSb2Pd_relaxed.cif,-0.9488399,PrSb2Pd,7.0,3.3166247903554
DiffCSP-gen,formula_PmY2Er_relaxed.cif,-0.00093234703,-0.8658488135799606,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmY2Er_relaxed.cif,0.013066426,PmY2Er,12.0,0.0
DiffCSP-gen,formula_Rb3Al8S9_relaxed.cif,0.99831426,-0.2279086598653614,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Al8S9_relaxed.cif,-1.4555702,Rb3Al8S9,3.1,1.1789826122551597
DiffCSP-gen,formula_P3H4O11_relaxed.cif,0.9987533,-3.6764853260230144,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3H4O11_relaxed.cif,-1.8995439,P3H4O11,1.6666666666666667,0.8819171036881968
DiffCSP-gen,formula_Pr10Al(Co2Ni)3_relaxed.cif,-0.0013707504,-0.3285131217943351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr10Al(Co2Ni)3_relaxed.cif,-0.1485641,Pr10Al(Co2Ni)3,3.1,1.374772708486752
DiffCSP-gen,formula_Rb2H9SO8_relaxed.cif,0.99860215,-1.222624430958874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2H9SO8_relaxed.cif,-1.5745368,Rb2H9SO8,1.7,1.2288205727444508
DiffCSP-gen,formula_P7S11_relaxed.cif,1.0014266,-0.147566764960539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P7S11_relaxed.cif,-0.49154693,P7S11,2.2222222222222223,0.6285393610547089
DiffCSP-gen,formula_PmTmIr2_relaxed.cif,-0.0006920919,-5.0250283970418494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmTmIr2_relaxed.cif,-0.7926475,PmTmIr2,8.0,0.0
DiffCSP-gen,formula_PbI2_relaxed.cif,0.9987149,-4.6050078151166526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PbI2_relaxed.cif,-0.6857718,PbI2,4.0,1.4142135623730951
DiffCSP-gen,formula_Pm2CdIn_relaxed.cif,-0.000666704,-4.910700908441209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2CdIn_relaxed.cif,-0.41099286,Pm2CdIn,8.0,0.0
DiffCSP-gen,formula_Rb3InCl5_relaxed.cif,0.9994502,-3.3646536814269794,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3InCl5_relaxed.cif,-2.041632,Rb3InCl5,2.5555555555555554,1.8324913891634047
DiffCSP-gen,formula_NdN_relaxed.cif,7.1011484e-05,-2.653182244061924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdN_relaxed.cif,-1.5117109,NdN,6.0,0.0
DiffCSP-gen,formula_PrBi3C_relaxed.cif,-0.0011137053,-0.0566338339441189,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrBi3C_relaxed.cif,0.094969034,PrBi3C,1.6,1.2
DiffCSP-gen,formula_Ni2PtO3_relaxed.cif,-7.363409e-05,-1.9372470476366985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni2PtO3_relaxed.cif,-0.7910069,Ni2PtO3,4.666666666666667,1.4907119849998596
DiffCSP-gen,formula_RbCu6Se5_relaxed.cif,0.0025152601,-0.6382484753930998,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCu6Se5_relaxed.cif,-0.42145547,RbCu6Se5,5.25,1.8314384146529925
DiffCSP-gen,formula_Np(SiNi)2_relaxed.cif,-0.00043593347,-1.1932827624292885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Np(SiNi)2_relaxed.cif,-0.4873749,Np(SiNi)2,6.8,4.621688003316537
DiffCSP-gen,formula_P3SeS2_relaxed.cif,1.0010058,-1.560599871976028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3SeS2_relaxed.cif,-0.24225195,P3SeS2,2.0555555555555554,0.5241100628920335
DiffCSP-gen,formula_Rb2S_relaxed.cif,0.9971932,-0.2462969053027597,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2S_relaxed.cif,-1.097954,Rb2S,4.0,1.4142135623730951
DiffCSP-gen,formula_PmGdCd2_relaxed.cif,-0.0006595589,-3.5287116917246494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmGdCd2_relaxed.cif,-0.3562566,PmGdCd2,8.0,0.0
DiffCSP-gen,formula_PrB2Ru3_relaxed.cif,-0.0012945421,-1.350206149342379e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrB2Ru3_relaxed.cif,-0.44290048,PrB2Ru3,7.333333333333333,5.734883511361751
DiffCSP-gen,formula_PtSe3_relaxed.cif,0.99754477,-0.586170299063042,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PtSe3_relaxed.cif,-0.67295885,PtSe3,4.0,1.224744871391589
DiffCSP-gen,formula_Rb2AgHgI6_relaxed.cif,-0.003146343,-0.4548699892636438,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AgHgI6_relaxed.cif,-0.8318118,Rb2AgHgI6,3.6,4.294182110716777
DiffCSP-gen,formula_PrUO3_relaxed.cif,0.0048041716,-0.0531720493215949,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrUO3_relaxed.cif,-3.4743218,PrUO3,3.8,1.7204650534085253
DiffCSP-gen,formula_Pr2LuZrTeSe2S_relaxed.cif,-0.0008296259,-0.8894173023337837,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2LuZrTeSe2S_relaxed.cif,-1.7751242,Pr2LuZrTeSe2S,4.125,1.4523687548277813
DiffCSP-gen,formula_NdErInPb_relaxed.cif,-0.000119008124,-1.2510617389555367,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdErInPb_relaxed.cif,-0.50511885,NdErInPb,10.0,0.0
DiffCSP-gen,formula_RbAgF3_relaxed.cif,-0.0008206405,-0.0407231818335808,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAgF3_relaxed.cif,-2.0743785,RbAgF3,4.8,3.919183588453085
DiffCSP-gen,formula_PaZnSnIr_relaxed.cif,0.00018328801,-0.9554171940984792,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaZnSnIr_relaxed.cif,-0.4696313,PaZnSnIr,8.0,0.0
DiffCSP-gen,formula_PrHoSnHg_relaxed.cif,-0.00054323673,-2.931735929711796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrHoSnHg_relaxed.cif,-0.6371463,PrHoSnHg,8.0,0.0
DiffCSP-gen,formula_Pr2FeGe4_relaxed.cif,6.1392784e-06,-0.0709427077449729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2FeGe4_relaxed.cif,-0.60328156,Pr2FeGe4,5.714285714285714,4.65109159888563
DiffCSP-gen,formula_Pr2Br2O_relaxed.cif,-0.0016811639,-1.015991978415604e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Br2O_relaxed.cif,-2.4129949,Pr2Br2O,3.6,1.2
DiffCSP-gen,formula_RbCuF3_relaxed.cif,-0.0004858449,-4.450527003274452,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCuF3_relaxed.cif,-2.3583796,RbCuF3,4.8,3.919183588453085
DiffCSP-gen,formula_Pr3AlIn6_relaxed.cif,0.000118840486,-0.0170601453511279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3AlIn6_relaxed.cif,-0.46107614,Pr3AlIn6,6.7,1.8466185312619388
DiffCSP-gen,formula_PrMgAu2_relaxed.cif,9.971112e-05,-5.835047863681293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrMgAu2_relaxed.cif,-0.70938563,PrMgAu2,8.0,0.0
DiffCSP-gen,formula_P14Cl3_relaxed.cif,0.9986756,-0.1443571071703933,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P14Cl3_relaxed.cif,0.24257025,P14Cl3,2.3529411764705883,0.7624400821656306
DiffCSP-gen,formula_RbI_relaxed.cif,0.9949076,-3.905845897695432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbI_relaxed.cif,-1.4895388,RbI,8.0,0.0
DiffCSP-gen,formula_Pm2Y2Sc2Al_relaxed.cif,-0.000735417,-0.0664767713141893,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2Y2Sc2Al_relaxed.cif,-0.05934006,Pm2Y2Sc2Al,5.714285714285714,3.103651568914347
DiffCSP-gen,formula_PrGa(Ge4Ir3)2_relaxed.cif,0.0011215433,-0.6135216754642882,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrGa(Ge4Ir3)2_relaxed.cif,-0.40308106,PrGa(Ge4Ir3)2,3.875,0.8569568250501305
DiffCSP-gen,formula_PtCl2_relaxed.cif,0.0015311576,-1.2942559220660828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PtCl2_relaxed.cif,-0.65385044,PtCl2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_PrGdCu(BrO)2_relaxed.cif,0.0012838729,-0.0985820426270368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrGdCu(BrO)2_relaxed.cif,-2.2430685,PrGdCu(BrO)2,3.0,1.1952286093343936
DiffCSP-gen,formula_Os_relaxed.cif,-0.0023256876,-6.050531186289458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Os_relaxed.cif,0.021080196,Os,12.0,0.0
DiffCSP-gen,formula_Rb2P3O7_relaxed.cif,1.000333,-1.3022786799990351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2P3O7_relaxed.cif,-2.5474844,Rb2P3O7,2.0,0.816496580927726
DiffCSP-gen,formula_P4(HO2)5_relaxed.cif,0.99845755,-0.8659869005817589,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P4(HO2)5_relaxed.cif,-1.9750822,P4(HO2)5,1.6842105263157894,0.9761703679469164
DiffCSP-gen,formula_RbAgBr3_relaxed.cif,-0.00075123087,-0.3533730322156239,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAgBr3_relaxed.cif,-0.965785,RbAgBr3,4.8,3.919183588453085
DiffCSP-gen,formula_PmYZnRu_relaxed.cif,0.00027824938,-1.925807382631672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmYZnRu_relaxed.cif,-0.3261607,PmYZnRu,8.0,0.0
DiffCSP-gen,formula_NpCdAu2_relaxed.cif,0.00012736395,-0.3457702537745745,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpCdAu2_relaxed.cif,-0.13334921,NpCdAu2,8.0,0.0
DiffCSP-gen,formula_NiAg2SbSe6_relaxed.cif,0.9980315,-0.0679000632043087,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiAg2SbSe6_relaxed.cif,-0.3130968,NiAg2SbSe6,2.8,1.1661903789690602
DiffCSP-gen,formula_RbH7(CO3)3_relaxed.cif,0.999218,-1.14306463258793,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbH7(CO3)3_relaxed.cif,-1.5512042,RbH7(CO3)3,1.35,0.653834841531101
DiffCSP-gen,formula_PmEuTlGa_relaxed.cif,-0.0004955828,-5.3593676929882027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmEuTlGa_relaxed.cif,-0.43750423,PmEuTlGa,8.0,0.0
DiffCSP-gen,formula_RbErTl2F6_relaxed.cif,1.0008082,-0.2546791417655612,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbErTl2F6_relaxed.cif,-3.2046375,RbErTl2F6,2.7,2.238302928559939
DiffCSP-gen,formula_RbH6O5_relaxed.cif,0.9977871,-1.811663346085093,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbH6O5_relaxed.cif,-1.2916375,RbH6O5,1.75,1.6393596310755
DiffCSP-gen,formula_Rb2InMoCl6_relaxed.cif,0.99899566,-0.4435862387631757,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2InMoCl6_relaxed.cif,-1.6863964,Rb2InMoCl6,2.8,2.227105745132009
DiffCSP-gen,formula_Rb2TmInI6_relaxed.cif,0.9963634,-0.838500950939049,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2TmInI6_relaxed.cif,-1.5023348,Rb2TmInI6,2.2,1.9390719429665315
DiffCSP-gen,formula_NdS_relaxed.cif,-0.0010794438,-1.935460098569617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdS_relaxed.cif,-2.279771,NdS,6.0,0.0
DiffCSP-gen,formula_Rb2GdAgCl6_relaxed.cif,0.9986234,-1.2967912363068912,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2GdAgCl6_relaxed.cif,-2.1967022,Rb2GdAgCl6,4.8,3.919183588453085
DiffCSP-gen,formula_NdCuGe_relaxed.cif,0.00035827234,-1.0723010307923329e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCuGe_relaxed.cif,-0.6427383,NdCuGe,6.0,4.242640687119285
DiffCSP-gen,formula_Rb2CeCrCl6_relaxed.cif,0.029961307,-0.7677533094108374,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CeCrCl6_relaxed.cif,-2.1344168,Rb2CeCrCl6,4.8,3.919183588453085
DiffCSP-gen,formula_Pr5B3O11_relaxed.cif,1.0013715,-0.1358783187529738,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr5B3O11_relaxed.cif,-3.4743714,Pr5B3O11,2.473684210526316,1.6341236522378975
DiffCSP-gen,formula_RbAcLaPb_relaxed.cif,0.00023717433,-4.164845807067712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAcLaPb_relaxed.cif,-0.3022834,RbAcLaPb,5.25,1.479019945774904
DiffCSP-gen,formula_NdMnSb2_relaxed.cif,-0.0003860891,-0.0514576414098703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMnSb2_relaxed.cif,-0.5901764,NdMnSb2,5.5,1.6583123951777
DiffCSP-gen,formula_Pr3Cd4S2I3_relaxed.cif,0.25797504,-1.4910488827932662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Cd4S2I3_relaxed.cif,-1.2752088,Pr3Cd4S2I3,4.166666666666667,2.0749832663314556
DiffCSP-gen,formula_PrEuCuAg_relaxed.cif,-0.0012836382,-5.628627423778049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrEuCuAg_relaxed.cif,-0.18866873,PrEuCuAg,8.0,0.0
DiffCSP-gen,formula_PrAl3_relaxed.cif,-0.0003690496,-4.540213073619568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrAl3_relaxed.cif,-0.44771972,PrAl3,7.5,2.598076211353316
DiffCSP-gen,formula_NdRu2_relaxed.cif,-0.00073898584,-6.468395407278127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdRu2_relaxed.cif,-0.174715,NdRu2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_P4O9_relaxed.cif,1.0019634,-2.418441190297243,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P4O9_relaxed.cif,-2.4250534,P4O9,2.0,0.6793662204867574
DiffCSP-gen,formula_NpNb(SnPd)2_relaxed.cif,0.0012902431,-3.796418527158239e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpNb(SnPd)2_relaxed.cif,-0.37595934,NpNb(SnPd)2,4.333333333333333,1.7950549357115013
DiffCSP-gen,formula_NdSiAg_relaxed.cif,0.0009520948,-9.698857474666057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSiAg_relaxed.cif,-0.54624707,NdSiAg,5.333333333333333,2.0548046676563256
DiffCSP-gen,formula_Pd2WO5_relaxed.cif,0.99846077,-1.0014382527641703,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd2WO5_relaxed.cif,-1.3070924,Pd2WO5,3.25,1.0897247358851685
DiffCSP-gen,formula_P2SeCl7_relaxed.cif,1.0016919,-0.4223338694636052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P2SeCl7_relaxed.cif,-1.0082855,P2SeCl7,1.6,0.8
DiffCSP-gen,formula_PrBi2(TeSe3)2_relaxed.cif,0.83906114,-1.084157601591895,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrBi2(TeSe3)2_relaxed.cif,-0.8363651,PrBi2(TeSe3)2,3.4545454545454546,1.6160353486028343
DiffCSP-gen,formula_NdRe_relaxed.cif,-0.0012846217,-0.3243110495381157,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdRe_relaxed.cif,0.3758721,NdRe,8.0,0.0
DiffCSP-gen,formula_PrMg_relaxed.cif,-9.628758e-05,-8.533336500943048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrMg_relaxed.cif,-0.1151821,PrMg,8.0,0.0
DiffCSP-gen,formula_NdDyAgRu_relaxed.cif,-0.00020429492,-4.768862841076615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdDyAgRu_relaxed.cif,-0.23383519,NdDyAgRu,8.0,0.0
DiffCSP-gen,formula_Pr2Mg2GeSb_relaxed.cif,-0.0012908354,-0.0880355655714943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Mg2GeSb_relaxed.cif,-0.7253461,Pr2Mg2GeSb,4.0,2.516611478423583
DiffCSP-gen,formula_PrCo5_relaxed.cif,-0.0022415742,-1.6890489816662355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCo5_relaxed.cif,-0.026175335,PrCo5,7.0,1.0
DiffCSP-gen,formula_Rb2AlTlH5_relaxed.cif,0.9983177,-0.0407314016528304,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AlTlH5_relaxed.cif,-0.19427401,Rb2AlTlH5,3.4444444444444446,3.7151674438445528
DiffCSP-gen,formula_PrIO_relaxed.cif,1.0000837,-0.3840382129949591,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrIO_relaxed.cif,-2.9542735,PrIO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_PaSnRh2_relaxed.cif,-0.00030962005,-1.9705768300593267,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaSnRh2_relaxed.cif,-0.69532275,PaSnRh2,8.5,0.5
DiffCSP-gen,formula_PmHg3_relaxed.cif,-0.0011889301,-0.0870785558866465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmHg3_relaxed.cif,-0.36303458,PmHg3,12.0,0.0
DiffCSP-gen,formula_PrCdPt_relaxed.cif,7.767603e-05,-0.0179670931087817,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCdPt_relaxed.cif,-0.81845045,PrCdPt,5.0,2.5495097567963922
DiffCSP-gen,formula_PbN2O7_relaxed.cif,0.9975349,-0.9271849654588088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PbN2O7_relaxed.cif,-0.95541406,PbN2O7,1.5,0.6708203932499369
DiffCSP-gen,formula_Pr(MnB2)2_relaxed.cif,-0.0011439174,-0.3121427669477332,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr(MnB2)2_relaxed.cif,-0.53206944,Pr(MnB2)2,3.7142857142857144,3.410667538946663
DiffCSP-gen,formula_RbH9CO8_relaxed.cif,0.99895334,-0.6724434908195318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbH9CO8_relaxed.cif,-1.3727902,RbH9CO8,1.4736842105263157,0.7517293082676684
DiffCSP-gen,formula_RbCu3Ge_relaxed.cif,1.0024362,-0.204110063851386,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCu3Ge_relaxed.cif,-0.02888298,RbCu3Ge,5.7,1.676305461424021
DiffCSP-gen,formula_PrAl2_relaxed.cif,-0.0003933236,-1.4588295355315558e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrAl2_relaxed.cif,-0.48630372,PrAl2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_PmEuMgSi_relaxed.cif,0.00021687895,-0.9917582127913288,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmEuMgSi_relaxed.cif,-0.36162305,PmEuMgSi,8.0,0.0
DiffCSP-gen,formula_Pr2GaSn_relaxed.cif,0.0006342083,-0.0176793973575129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2GaSn_relaxed.cif,-0.69422793,Pr2GaSn,4.5,2.5
DiffCSP-gen,formula_Ni3TeO8_relaxed.cif,-0.0022188388,-0.3133574668052267,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni3TeO8_relaxed.cif,-0.8885517,Ni3TeO8,4.0,1.4142135623730951
DiffCSP-gen,formula_Pm3Sm_relaxed.cif,-0.0008303039,-0.5966306654949017,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm3Sm_relaxed.cif,0.02860187,Pm3Sm,12.0,0.0
DiffCSP-gen,formula_Pm3Dy_relaxed.cif,-0.0010474995,-0.2982208497585588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm3Dy_relaxed.cif,0.027808353,Pm3Dy,12.0,0.0
DiffCSP-gen,formula_Pr2Ag3Pb2_relaxed.cif,-0.0005861446,-0.7925395565741847,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Ag3Pb2_relaxed.cif,-0.35227484,Pr2Ag3Pb2,3.142857142857143,1.7261494247992246
DiffCSP-gen,formula_NiS19_relaxed.cif,1.0015299,-0.1447967892664556,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiS19_relaxed.cif,-0.45926365,NiS19,1.75,0.698212002188447
DiffCSP-gen,formula_NpPd3_relaxed.cif,0.0007130131,-8.02782695008082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpPd3_relaxed.cif,-0.21617785,NpPd3,12.0,0.0
DiffCSP-gen,formula_PrCuGe_relaxed.cif,0.00012689084,-8.270728861449768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCuGe_relaxed.cif,-0.63953125,PrCuGe,6.0,4.242640687119285
DiffCSP-gen,formula_P3(HO5)2_relaxed.cif,0.99953246,-1.207196914625877,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3(HO5)2_relaxed.cif,-1.9772074,P3(HO5)2,1.8,1.1661903789690602
DiffCSP-gen,formula_Rb2CN2O7_relaxed.cif,0.99874854,-1.6186259045760103,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CN2O7_relaxed.cif,-1.4259318,Rb2CN2O7,2.3333333333333335,2.1730674684008826
DiffCSP-gen,formula_PmNdMg2_relaxed.cif,8.7343156e-05,2.4731883245505378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNdMg2_relaxed.cif,-0.10035787,PmNdMg2,8.0,0.0
DiffCSP-gen,formula_Rb2HgBiI6_relaxed.cif,0.0010679215,-0.3225022607985997,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2HgBiI6_relaxed.cif,-0.8364047,Rb2HgBiI6,3.4,1.7435595774162693
DiffCSP-gen,formula_Rb2ScHgF6_relaxed.cif,0.0023645014,-2.507778547749258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2ScHgF6_relaxed.cif,-3.2275746,Rb2ScHgF6,2.8,2.227105745132009
DiffCSP-gen,formula_Rb3PbI6_relaxed.cif,0.99808955,-0.0150308950345364,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3PbI6_relaxed.cif,-1.3563436,Rb3PbI6,3.2,2.1354156504062622
DiffCSP-gen,formula_P2OF9_relaxed.cif,1.0003572,-0.972357724158658,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P2OF9_relaxed.cif,-2.869575,P2OF9,1.6666666666666667,1.545603082582617
DiffCSP-gen,formula_NdGaAs_relaxed.cif,-0.0016306676,-1.1263398059227112,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGaAs_relaxed.cif,-0.95117474,NdGaAs,6.0,4.242640687119285
DiffCSP-gen,formula_PH9O10_relaxed.cif,0.99864507,-1.227639628173446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH9O10_relaxed.cif,-1.3692687,PH9O10,1.4,0.66332495807108
DiffCSP-gen,formula_PH4O5_relaxed.cif,1.0001205,-1.120715701018545,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH4O5_relaxed.cif,-1.7043341,PH4O5,1.5,0.9219544457292888
DiffCSP-gen,formula_PmDyAu2_relaxed.cif,-0.0008331314,-0.4087597312103515,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmDyAu2_relaxed.cif,-0.8423836,PmDyAu2,8.0,0.0
DiffCSP-gen,formula_PmTlAu2_relaxed.cif,-0.00016180798,-5.2586173126848376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmTlAu2_relaxed.cif,-0.55131066,PmTlAu2,8.0,0.0
DiffCSP-gen,formula_Rb3NaAs10_relaxed.cif,0.99615574,-0.0401720220069454,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3NaAs10_relaxed.cif,-0.32582796,Rb3NaAs10,3.0714285714285716,1.533636468113135
DiffCSP-gen,formula_PmCdPdRh_relaxed.cif,-0.00049589574,-0.7929364904761271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmCdPdRh_relaxed.cif,-0.6249191,PmCdPdRh,8.0,0.0
DiffCSP-gen,formula_PH8O7_relaxed.cif,0.999632,-1.2187511697286983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH8O7_relaxed.cif,-1.6313086,PH8O7,1.5,0.7905694150420949
DiffCSP-gen,formula_RbH10IO4_relaxed.cif,0.9981313,-0.1960930741356382,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbH10IO4_relaxed.cif,-0.9899266,RbH10IO4,1.8125,1.5499495959546556
DiffCSP-gen,formula_Rb2IrBr6_relaxed.cif,-0.0027207993,-6.990647721301125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2IrBr6_relaxed.cif,-1.3855706,Rb2IrBr6,4.0,4.546060565661952
DiffCSP-gen,formula_NdFe2_relaxed.cif,-0.0006986782,-0.0407245363143796,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdFe2_relaxed.cif,-0.0071816444,NdFe2,5.222222222222222,2.199887763691481
DiffCSP-gen,formula_PrHg2Pt_relaxed.cif,-0.0010009035,-0.4616223255441083,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrHg2Pt_relaxed.cif,-0.6706747,PrHg2Pt,8.0,0.0
DiffCSP-gen,formula_RbCrO2_relaxed.cif,0.99861217,-2.0635237365451906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCrO2_relaxed.cif,-1.9844488,RbCrO2,4.5,1.5
DiffCSP-gen,formula_NdNiGe2_relaxed.cif,-0.0010064468,-9.111154574316412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdNiGe2_relaxed.cif,-0.73804855,NdNiGe2,6.5,4.387482193696061
DiffCSP-gen,formula_Pr2NiGe3_relaxed.cif,-0.00021900982,-9.222306954914893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2NiGe3_relaxed.cif,-0.7592162,Pr2NiGe3,5.333333333333333,2.6874192494328497
DiffCSP-gen,formula_NdSi2_relaxed.cif,0.00015429407,-1.2823579478796856,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSi2_relaxed.cif,-0.6157588,NdSi2,6.0,4.242640687119285
DiffCSP-gen,formula_NdCd3_relaxed.cif,-0.0013804361,-0.0293997524399194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCd3_relaxed.cif,-0.28172052,NdCd3,5.75,3.344772040064913
DiffCSP-gen,formula_Pd5Se11_relaxed.cif,0.99837315,-0.0104737644426835,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd5Se11_relaxed.cif,-0.48811126,Pd5Se11,3.6875,1.3095204274848102
DiffCSP-gen,formula_RbCuSe3_relaxed.cif,0.9979814,-0.1835799902407604,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCuSe3_relaxed.cif,-0.5506959,RbCuSe3,3.4,1.8547236990991407
DiffCSP-gen,formula_RbB2O5_relaxed.cif,0.99893737,-3.077093624398193,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbB2O5_relaxed.cif,-1.9341846,RbB2O5,2.5,1.3228756555322954
DiffCSP-gen,formula_Pr(CoSi)2_relaxed.cif,0.00058656186,-1.6359355110966632e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr(CoSi)2_relaxed.cif,-0.7319106,Pr(CoSi)2,6.4,4.8
DiffCSP-gen,formula_Pr2GeAuS3O2_relaxed.cif,0.9997649,-0.8805579818102157,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2GeAuS3O2_relaxed.cif,-2.2179844,Pr2GeAuS3O2,2.4444444444444446,1.4229164972072998
DiffCSP-gen,formula_NdAlSi_relaxed.cif,6.755814e-05,-4.3253410195874776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAlSi_relaxed.cif,-0.6531431,NdAlSi,6.0,4.242640687119285
DiffCSP-gen,formula_Ni2HO3_relaxed.cif,0.23045897,-1.2610764814782358,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni2HO3_relaxed.cif,-0.8643799,Ni2HO3,3.5,2.5
DiffCSP-gen,formula_Pr2ZnAgTe2_relaxed.cif,-0.000514213,-0.4533716648850125,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2ZnAgTe2_relaxed.cif,-1.0350542,Pr2ZnAgTe2,6.0,4.242640687119285
DiffCSP-gen,formula_Nd4Cu5Si3_relaxed.cif,0.00014044344,-8.338252893868897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4Cu5Si3_relaxed.cif,-0.49439558,Nd4Cu5Si3,5.333333333333333,2.426703296426839
DiffCSP-gen,formula_Ni4F11_relaxed.cif,1.0010642,-0.141961216967692,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni4F11_relaxed.cif,-1.7835722,Ni4F11,2.7333333333333334,1.436043948569201
DiffCSP-gen,formula_PH9CO9_relaxed.cif,0.99955463,-1.868558998218592,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH9CO9_relaxed.cif,-1.4903291,PH9CO9,1.4,0.5830951894845301
DiffCSP-gen,formula_Nd4Zn3CuO11_relaxed.cif,0.9976299,-1.8601862207150808,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4Zn3CuO11_relaxed.cif,-2.5021122,Nd4Zn3CuO11,2.736842105263158,1.8018150282761778
DiffCSP-gen,formula_Pr3Ge_relaxed.cif,-0.0002493523,-0.1465471603171278,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Ge_relaxed.cif,-0.44779438,Pr3Ge,4.3,1.76351920885484
DiffCSP-gen,formula_NdPtBr_relaxed.cif,-1.2606382e-05,-0.1409976331565059,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdPtBr_relaxed.cif,-1.5354768,NdPtBr,2.0,1.4142135623730951
DiffCSP-gen,formula_Rb2P2Pd_relaxed.cif,-0.0009637177,-1.2933791950522597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2P2Pd_relaxed.cif,-0.50693536,Rb2P2Pd,5.6,2.8000000000000003
DiffCSP-gen,formula_Rb13Br2_relaxed.cif,0.98888195,-0.621792584384643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb13Br2_relaxed.cif,-0.706794,Rb13Br2,3.6,2.1540659228538015
DiffCSP-gen,formula_Rb5Sn2F9_relaxed.cif,0.99928415,-0.2911385050137082,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb5Sn2F9_relaxed.cif,-2.8237116,Rb5Sn2F9,2.5,1.620185174601965
DiffCSP-gen,formula_PrNd2In_relaxed.cif,-0.00013999641,-6.063689638983439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrNd2In_relaxed.cif,-0.26513115,PrNd2In,12.0,0.0
DiffCSP-gen,formula_P3H3O10_relaxed.cif,0.9990275,-1.5421203593927824,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3H3O10_relaxed.cif,-2.012304,P3H3O10,1.875,0.9270248108869579
DiffCSP-gen,formula_Rb2CeInCl6_relaxed.cif,0.99994266,-0.633499465759871,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CeInCl6_relaxed.cif,-2.2844076,Rb2CeInCl6,3.0,2.449489742783178
DiffCSP-gen,formula_Pr2Fe(Sn2Pd)2_relaxed.cif,-0.00032987073,-0.3302867130773129,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Fe(Sn2Pd)2_relaxed.cif,-0.6606184,Pr2Fe(Sn2Pd)2,5.666666666666667,3.80058475033046
DiffCSP-gen,formula_Rb2InAgI6_relaxed.cif,7.8074634e-05,-0.4226622204235232,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2InAgI6_relaxed.cif,-0.89675,Rb2InAgI6,4.8,3.919183588453085
DiffCSP-gen,formula_PmCo_relaxed.cif,-0.0028612427,-6.490941173824824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmCo_relaxed.cif,-0.032188922,PmCo,8.0,0.0
DiffCSP-gen,formula_NdInNi4_relaxed.cif,-0.0005490668,-1.0233478248985457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdInNi4_relaxed.cif,-0.31463128,NdInNi4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_P2O5_relaxed.cif,1.0011659,-2.236340971270798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P2O5_relaxed.cif,-2.4684603,P2O5,2.0,0.9258200997725514
DiffCSP-gen,formula_Rb3MoF6_relaxed.cif,1.0019828,-1.0282038856514353,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3MoF6_relaxed.cif,-2.9817743,Rb3MoF6,2.8,2.227105745132009
DiffCSP-gen,formula_PrGa3_relaxed.cif,-4.8287213e-05,-0.3976832774270505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrGa3_relaxed.cif,-0.5746158,PrGa3,6.25,1.920286436967152
DiffCSP-gen,formula_Nd4GdAg2S7_relaxed.cif,0.0031799898,-7.799270080520397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4GdAg2S7_relaxed.cif,-1.9791424,Nd4GdAg2S7,6.0,0.0
DiffCSP-gen,formula_Rb3BiCl6_relaxed.cif,1.0006387,-0.0791862150211553,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3BiCl6_relaxed.cif,-1.9479555,Rb3BiCl6,3.0,2.449489742783178
DiffCSP-gen,formula_RbLi2Hf2F13_relaxed.cif,0.9994215,-0.1417480223876004,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbLi2Hf2F13_relaxed.cif,-3.4865372,RbLi2Hf2F13,3.1666666666666665,1.6749792701868154
DiffCSP-gen,formula_Pr7Ge5_relaxed.cif,-0.00019422174,-1.289469277167495,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr7Ge5_relaxed.cif,-0.68476343,Pr7Ge5,8.0,3.265986323710904
DiffCSP-gen,formula_PmY2Tm_relaxed.cif,-0.00079724565,-0.1556403565396029,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmY2Tm_relaxed.cif,0.01628974,PmY2Tm,12.0,0.0
DiffCSP-gen,formula_Pm_relaxed.cif,-0.0007498041,-0.354125004199197,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm_relaxed.cif,0.034638315,Pm,12.0,0.0
DiffCSP-gen,formula_Pr11Tl5_relaxed.cif,-0.0009406954,-7.753581309199496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr11Tl5_relaxed.cif,-0.25936753,Pr11Tl5,12.0,0.0
DiffCSP-gen,formula_Rb2LiSeO4_relaxed.cif,0.99083734,-0.1974945596342719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2LiSeO4_relaxed.cif,-1.8546616,Rb2LiSeO4,1.9375,1.1439378261076953
DiffCSP-gen,formula_Ni5Pd13_relaxed.cif,0.00013451651,-0.3013304146025319,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni5Pd13_relaxed.cif,-0.0014594495,Ni5Pd13,7.277777777777778,1.9092044752710648
DiffCSP-gen,formula_RbBi2O5_relaxed.cif,1.000103,-0.1112030839922378,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbBi2O5_relaxed.cif,-1.4914005,RbBi2O5,3.375,1.653594569415369
DiffCSP-gen,formula_Rb2AgAuCl6_relaxed.cif,1.0006015,-1.093843924336904,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AgAuCl6_relaxed.cif,-1.4388101,Rb2AgAuCl6,3.6,4.294182110716777
DiffCSP-gen,formula_Ni2H3Se4O11_relaxed.cif,1.0000103,-0.5803131597472084,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni2H3Se4O11_relaxed.cif,-1.2139337,Ni2H3Se4O11,1.7,1.0049875621120887
DiffCSP-gen,formula_Rb2AlTlF6_relaxed.cif,1.0013018,-0.924018146409025,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AlTlF6_relaxed.cif,-3.2070217,Rb2AlTlF6,3.0,2.449489742783178
DiffCSP-gen,formula_Rb2AgSbBr6_relaxed.cif,0.9974257,-0.6545535614576528,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AgSbBr6_relaxed.cif,-1.1863246,Rb2AgSbBr6,4.8,3.919183588453085
DiffCSP-gen,formula_PrErInAg_relaxed.cif,-0.000604786,-0.0161623724555399,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrErInAg_relaxed.cif,-0.38883883,PrErInAg,8.25,2.8613807855648994
DiffCSP-gen,formula_RbHoS2_relaxed.cif,0.99954176,-1.0691604035497637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbHoS2_relaxed.cif,-2.1559327,RbHoS2,4.5,1.5
DiffCSP-gen,formula_NdHoTmPb_relaxed.cif,-0.00033097342,-9.111663276764005e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdHoTmPb_relaxed.cif,-0.3388993,NdHoTmPb,12.0,0.0
DiffCSP-gen,formula_Rb2Ag3Cl5_relaxed.cif,0.9991505,-0.0747281208872384,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Ag3Cl5_relaxed.cif,-1.3303007,Rb2Ag3Cl5,3.6,1.9078784028338913
DiffCSP-gen,formula_Pr2CrMoP2_relaxed.cif,-0.0016247258,-1.4360565556787035,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2CrMoP2_relaxed.cif,-0.8742293,Pr2CrMoP2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Pr2TlSn_relaxed.cif,3.9041042e-06,-8.93649798350637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2TlSn_relaxed.cif,-0.5702951,Pr2TlSn,11.5,0.5
DiffCSP-gen,formula_Pr3Mg3MnSb2_relaxed.cif,-0.0008229166,-7.364280963879404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Mg3MnSb2_relaxed.cif,-0.59488094,Pr3Mg3MnSb2,5.333333333333333,3.2998316455372216
DiffCSP-gen,formula_NdMgGa_relaxed.cif,-0.00036388263,-2.071959432188696,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMgGa_relaxed.cif,-0.43788224,NdMgGa,6.0,4.242640687119285
DiffCSP-gen,formula_Rb3Ag3SnSb2Pd_relaxed.cif,0.38970652,-0.0558343332422186,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Ag3SnSb2Pd_relaxed.cif,-0.3196187,Rb3Ag3SnSb2Pd,5.4,2.009975124224178
DiffCSP-gen,formula_Ni7Sn_relaxed.cif,0.00057756156,-8.517382223772249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni7Sn_relaxed.cif,-0.07615469,Ni7Sn,11.25,0.9682458365518543
DiffCSP-gen,formula_Rb4EuMn(GaO4)2_relaxed.cif,0.9973699,-0.0756114425263641,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4EuMn(GaO4)2_relaxed.cif,-2.1495202,Rb4EuMn(GaO4)2,2.625,1.4947825928876748
DiffCSP-gen,formula_PCl4O_relaxed.cif,1.0005918,-0.4591435168793008,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PCl4O_relaxed.cif,-1.3826212,PCl4O,1.0,0.0
DiffCSP-gen,formula_Pm2MgHg_relaxed.cif,-0.0009586029,-7.870260871008182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2MgHg_relaxed.cif,-0.28947723,Pm2MgHg,8.0,0.0
DiffCSP-gen,formula_Rb2CaEuCl6_relaxed.cif,0.9777367,-0.8230144703803391,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CaEuCl6_relaxed.cif,-2.6201434,Rb2CaEuCl6,3.4,1.7435595774162693
DiffCSP-gen,formula_PbI4_relaxed.cif,0.99717987,-0.1793599825961365,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PbI4_relaxed.cif,-0.6302289,PbI4,2.0,1.0954451150103321
DiffCSP-gen,formula_Nd5Mg_relaxed.cif,-0.0006921701,-0.4228065542886509,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd5Mg_relaxed.cif,0.00078722835,Nd5Mg,12.0,0.0
DiffCSP-gen,formula_Rb3LiNbWO7_relaxed.cif,0.9983561,-12.849057344469252,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3LiNbWO7_relaxed.cif,-2.450208,Rb3LiNbWO7,2.769230769230769,2.292256065500206
DiffCSP-gen,formula_PaMnTc2_relaxed.cif,-0.00016325712,-1.0277050726054366,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaMnTc2_relaxed.cif,-0.14101586,PaMnTc2,8.0,0.0
DiffCSP-gen,formula_Pr2Ga5Pd2_relaxed.cif,-0.000665918,-0.7732497807573038,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Ga5Pd2_relaxed.cif,-0.7565675,Pr2Ga5Pd2,6.444444444444445,4.621474298463427
DiffCSP-gen,formula_NdRu_relaxed.cif,-0.00071911514,-7.260421242223824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdRu_relaxed.cif,-0.2612489,NdRu,2.5,0.5
DiffCSP-gen,formula_PrAu2_relaxed.cif,0.0006835833,-0.3636117260171567,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrAu2_relaxed.cif,-0.74487925,PrAu2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_RbCa2Pd2O5_relaxed.cif,0.99934316,-2.1157172917642244,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCa2Pd2O5_relaxed.cif,-1.9154428,RbCa2Pd2O5,2.9,1.3
DiffCSP-gen,formula_NdCuAs_relaxed.cif,-0.0015027747,-9.735637672809949e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCuAs_relaxed.cif,-0.8675455,NdCuAs,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_Rb2NaBiF6_relaxed.cif,1.0001205,-1.9872303902251265,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaBiF6_relaxed.cif,-2.9308443,Rb2NaBiF6,4.8,3.919183588453085
DiffCSP-gen,formula_Rb4LiB(ClO)3_relaxed.cif,0.9976324,-0.2826284049862408,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4LiB(ClO)3_relaxed.cif,-2.3336496,Rb4LiB(ClO)3,2.8333333333333335,1.4624940645653537
DiffCSP-gen,formula_Rb2Co2S3O11_relaxed.cif,1.0006764,-0.4051712616821744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Co2S3O11_relaxed.cif,-1.9583468,Rb2Co2S3O11,2.3333333333333335,1.8856180831641267
DiffCSP-gen,formula_PmNdPd2_relaxed.cif,-0.00022231042,-1.010347972260873,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNdPd2_relaxed.cif,-0.75660455,PmNdPd2,8.0,0.0
DiffCSP-gen,formula_Rb2Mn3TlGeBr13_relaxed.cif,0.99809635,-0.542087417491671,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Mn3TlGeBr13_relaxed.cif,-1.2498529,Rb2Mn3TlGeBr13,2.5,1.9364916731037085
DiffCSP-gen,formula_Rb(GeSe2)5_relaxed.cif,0.99847245,-0.099258461948465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb(GeSe2)5_relaxed.cif,-0.5607585,Rb(GeSe2)5,2.9375,1.5599979967935855
DiffCSP-gen,formula_RbGa3CO7_relaxed.cif,0.99854136,-1.2729295875327744,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbGa3CO7_relaxed.cif,-2.1581123,RbGa3CO7,2.5833333333333335,1.1873172373979175
DiffCSP-gen,formula_Rb2Mg3OF9_relaxed.cif,0.99968624,-0.541896021727405,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Mg3OF9_relaxed.cif,-3.0207167,Rb2Mg3OF9,2.2,1.2220201853215573
DiffCSP-gen,formula_Rb5Mn2Cl11_relaxed.cif,0.9987047,-0.4256054405658862,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb5Mn2Cl11_relaxed.cif,-1.9236376,Rb5Mn2Cl11,3.111111111111111,2.0245407953653998
DiffCSP-gen,formula_NiAg_relaxed.cif,-0.00011361763,-1.548096737011498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiAg_relaxed.cif,0.22534993,NiAg,12.0,0.0
DiffCSP-gen,formula_PrRh2_relaxed.cif,-0.001837004,-7.430254957556687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrRh2_relaxed.cif,-0.61072576,PrRh2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_NdDyZn2_relaxed.cif,-0.0010093264,-1.0160219135452449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdDyZn2_relaxed.cif,-0.32031643,NdDyZn2,8.0,0.0
DiffCSP-gen,formula_PrBi3(SeO2)2_relaxed.cif,0.99950266,-1.4609458727658418,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrBi3(SeO2)2_relaxed.cif,-1.8227551,PrBi3(SeO2)2,4.8,1.6
DiffCSP-gen,formula_Rb2NdAuBr6_relaxed.cif,0.9978225,-0.0089396791175989,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NdAuBr6_relaxed.cif,-1.9122517,Rb2NdAuBr6,2.4,1.9595917942265424
DiffCSP-gen,formula_Pb2Se17_relaxed.cif,1.000977,-0.2842438569986121,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pb2Se17_relaxed.cif,-0.41038057,Pb2Se17,1.8421052631578947,0.488085183973458
DiffCSP-gen,formula_PrTl7_relaxed.cif,8.53464e-05,-5.4408178854784063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTl7_relaxed.cif,-0.16539344,PrTl7,12.0,0.0
DiffCSP-gen,formula_NdPt3C_relaxed.cif,-0.0010984018,-0.0090782648061109,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdPt3C_relaxed.cif,-0.4915227,NdPt3C,3.6,2.5768197453450252
DiffCSP-gen,formula_Rb4PtI4_relaxed.cif,0.00022125244,-0.1957125964157957,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4PtI4_relaxed.cif,-1.0810686,Rb4PtI4,3.7777777777777777,2.8974232912011773
DiffCSP-gen,formula_PrAg_relaxed.cif,-0.0006483905,-8.597493514392457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrAg_relaxed.cif,-0.24124879,PrAg,8.0,0.0
DiffCSP-gen,formula_Rb2NaYBr6_relaxed.cif,0.9990909,-0.9179319467639206,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaYBr6_relaxed.cif,-2.1021597,Rb2NaYBr6,4.8,3.919183588453085
DiffCSP-gen,formula_PrB5AsCl11_relaxed.cif,1.0008873,-0.7191334088195175,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrB5AsCl11_relaxed.cif,-1.4474603,PrB5AsCl11,1.8333333333333333,0.8975274678557508
DiffCSP-gen,formula_NdLuPd2_relaxed.cif,-4.1484833e-05,-1.2907147247540385,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdLuPd2_relaxed.cif,-0.8629974,NdLuPd2,8.0,0.0
DiffCSP-gen,formula_PdPtF_relaxed.cif,-0.0014444776,-0.2012624766115088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PdPtF_relaxed.cif,-0.7445384,PdPtF,3.6666666666666665,3.6817870057290873
DiffCSP-gen,formula_RbLa3BiO7_relaxed.cif,1.0026942,-3.024138876843034,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbLa3BiO7_relaxed.cif,-2.9965587,RbLa3BiO7,2.8333333333333335,0.9860132971832692
DiffCSP-gen,formula_Pr2TiAl9_relaxed.cif,0.0004645437,-0.0356424216343347,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2TiAl9_relaxed.cif,-0.39074296,Pr2TiAl9,7.5,3.640054944640259
DiffCSP-gen,formula_Pr2SnClF4_relaxed.cif,0.0034666695,-2.3850827207358085,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2SnClF4_relaxed.cif,-3.5581152,Pr2SnClF4,4.375,1.79843682124227
DiffCSP-gen,formula_PdI8_relaxed.cif,0.99855936,-0.0443217864833328,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PdI8_relaxed.cif,-0.35024518,PdI8,2.2222222222222223,1.547598697464902
DiffCSP-gen,formula_PrTmPt2_relaxed.cif,-0.001275111,-0.5318073676822772,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTmPt2_relaxed.cif,-1.2160327,PrTmPt2,8.0,0.0
DiffCSP-gen,formula_Rb2Sb7Se2I_relaxed.cif,0.99532795,-0.1728519780032153,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Sb7Se2I_relaxed.cif,-0.7939005,Rb2Sb7Se2I,2.4166666666666665,1.0374916331657278
DiffCSP-gen,formula_PmDy(Lu2Mg)2_relaxed.cif,-0.0004970804,-0.1475999726912413,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmDy(Lu2Mg)2_relaxed.cif,0.007939875,PmDy(Lu2Mg)2,12.0,0.0
DiffCSP-gen,formula_RbCu3MoO7_relaxed.cif,0.9987745,-0.1698632483223559,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCu3MoO7_relaxed.cif,-1.3158512,RbCu3MoO7,2.4166666666666665,0.9537935951882998
DiffCSP-gen,formula_P_relaxed.cif,0.9996346,-0.1911561886271618,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P_relaxed.cif,0.27096677,P,3.0,0.0
DiffCSP-gen,formula_PO2_relaxed.cif,1.0009221,-2.140083447154816,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PO2_relaxed.cif,-2.2506776,PO2,2.1666666666666665,0.7993052538854533
DiffCSP-gen,formula_Nd4Hf3FeO12_relaxed.cif,0.99774873,-0.4464444312262309,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4Hf3FeO12_relaxed.cif,-3.6229057,Nd4Hf3FeO12,3.3,1.676305461424021
DiffCSP-gen,formula_PrTe2_relaxed.cif,-0.0002679862,-4.526660873272719e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTe2_relaxed.cif,-1.35956,PrTe2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Rb4Si3HO10_relaxed.cif,1.0009488,-0.137064017686966,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4Si3HO10_relaxed.cif,-2.413162,Rb4Si3HO10,2.3333333333333335,1.4529663145135578
DiffCSP-gen,formula_NdGa4_relaxed.cif,-0.00012313947,-6.08765594996639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGa4_relaxed.cif,-0.47525942,NdGa4,6.0,3.03315017762062
DiffCSP-gen,formula_Rb2CuAuBr6_relaxed.cif,0.99909675,-0.6208017320430738,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CuAuBr6_relaxed.cif,-1.1097426,Rb2CuAuBr6,3.8,4.190465367951393
DiffCSP-gen,formula_PrNdTe2_relaxed.cif,0.00038433075,5.786087543797595e-09,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrNdTe2_relaxed.cif,-1.3401779,PrNdTe2,8.0,0.0
DiffCSP-gen,formula_Rb2Hf(TiSe4)2_relaxed.cif,0.9987149,-0.3874579851613022,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Hf(TiSe4)2_relaxed.cif,-1.3716706,Rb2Hf(TiSe4)2,3.3076923076923075,2.2662953634855745
DiffCSP-gen,formula_Rb5ScPtOF7_relaxed.cif,0.9989052,-0.5718143565284544,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb5ScPtOF7_relaxed.cif,-2.9805722,Rb5ScPtOF7,2.4,1.854723699099141
DiffCSP-gen,formula_Pm2ZnIr_relaxed.cif,0.00018879026,-7.43787566064953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2ZnIr_relaxed.cif,-0.4812499,Pm2ZnIr,8.0,0.0
DiffCSP-gen,formula_PrCu5_relaxed.cif,-0.000319805,-8.804449057771278e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCu5_relaxed.cif,-0.15587659,PrCu5,7.0,1.0
DiffCSP-gen,formula_Ni2Sn5Bi2Pt_relaxed.cif,0.00084233284,-0.0225349848499351,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni2Sn5Bi2Pt_relaxed.cif,-0.25525796,Ni2Sn5Bi2Pt,4.8,1.6613247725836149
DiffCSP-gen,formula_Pr4OF15_relaxed.cif,1.001196,-0.2357041136850471,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr4OF15_relaxed.cif,-3.6813345,Pr4OF15,3.0,1.8439088914585775
DiffCSP-gen,formula_NdMnH3_relaxed.cif,-0.0021021292,-2.8503762908297645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMnH3_relaxed.cif,-0.4828407,NdMnH3,4.8,3.919183588453085
DiffCSP-gen,formula_PmPt2Pb_relaxed.cif,-0.0012372099,-0.5894288491935828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmPt2Pb_relaxed.cif,-0.68043935,PmPt2Pb,8.0,0.0
DiffCSP-gen,formula_Rb2CeAgBr6_relaxed.cif,0.99886775,-0.062695599963172,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CeAgBr6_relaxed.cif,-1.8509728,Rb2CeAgBr6,3.6,1.9595917942265426
DiffCSP-gen,formula_PmAlIrPd_relaxed.cif,-0.00034809858,-0.035091021042348,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmAlIrPd_relaxed.cif,-0.87972033,PmAlIrPd,6.5,2.8722813232690143
DiffCSP-gen,formula_RbCuSb_relaxed.cif,1.0001647,-7.11609473718829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCuSb_relaxed.cif,-0.35762787,RbCuSb,5.5,3.253203549323856
DiffCSP-gen,formula_OsCl4_relaxed.cif,0.0020069443,-1.3545111902640805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_OsCl4_relaxed.cif,-0.8559853,OsCl4,2.4,1.8547236990991407
DiffCSP-gen,formula_Pr2Mg3AlIrAu_relaxed.cif,-0.00048496574,-1.389400243714948,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Mg3AlIrAu_relaxed.cif,-0.54770875,Pr2Mg3AlIrAu,4.75,1.3919410907075054
DiffCSP-gen,formula_Pd2S_relaxed.cif,-0.0001517646,-0.0998913066110466,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd2S_relaxed.cif,-0.4328678,Pd2S,3.6666666666666665,1.632993161855452
DiffCSP-gen,formula_PrErIn2_relaxed.cif,-0.00024801865,-7.071746775851788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrErIn2_relaxed.cif,-0.46271288,PrErIn2,8.0,0.0
DiffCSP-gen,formula_PmErInSb_relaxed.cif,-2.682209e-06,-5.4803993899767584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmErInSb_relaxed.cif,-0.7850801,PmErInSb,10.0,1.224744871391589
DiffCSP-gen,formula_Rb2IrCl5_relaxed.cif,0.99580646,-0.1204676780217027,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2IrCl5_relaxed.cif,-1.654709,Rb2IrCl5,3.75,3.832427429188973
DiffCSP-gen,formula_P3Cl5O4_relaxed.cif,1.0022916,-1.2455200391863543,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3Cl5O4_relaxed.cif,-1.6958165,P3Cl5O4,1.1666666666666667,0.3726779962499649
DiffCSP-gen,formula_PmTmSn2_relaxed.cif,0.0009993948,-0.2744011618254343,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmTmSn2_relaxed.cif,-0.67472124,PmTmSn2,9.0,2.1213203435596424
DiffCSP-gen,formula_NdCuGe6_relaxed.cif,-0.00042527914,-1.0364463431306233e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCuGe6_relaxed.cif,-0.22145021,NdCuGe6,4.75,1.75
DiffCSP-gen,formula_RbLi3SbP2F13_relaxed.cif,1.0018514,-0.90825239165976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbLi3SbP2F13_relaxed.cif,-2.939425,RbLi3SbP2F13,2.2,1.32664991614216
DiffCSP-gen,formula_P3NCl8_relaxed.cif,1.002209,-0.3985193058694985,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3NCl8_relaxed.cif,-1.1150708,P3NCl8,1.3333333333333333,0.8498365855987975
DiffCSP-gen,formula_PaTiIrOs_relaxed.cif,-0.00035743788,-0.7425215621150114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaTiIrOs_relaxed.cif,-0.64979976,PaTiIrOs,10.0,2.0
DiffCSP-gen,formula_Pr3Si4NiPd2_relaxed.cif,0.0004949197,-0.0096216921412903,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Si4NiPd2_relaxed.cif,-0.8704785,Pr3Si4NiPd2,4.6,2.2
DiffCSP-gen,formula_RbAl(TeO4)2_relaxed.cif,0.0023258291,-3.226095248012099,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAl(TeO4)2_relaxed.cif,-1.8255564,RbAl(TeO4)2,2.8333333333333335,1.5184055965240497
DiffCSP-gen,formula_NdTmRh2_relaxed.cif,-0.0010482483,-0.5216499741633571,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdTmRh2_relaxed.cif,-0.8315419,NdTmRh2,8.0,0.0
DiffCSP-gen,formula_NiPd_relaxed.cif,0.00018879026,-6.693623290336575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiPd_relaxed.cif,-0.01703833,NiPd,12.0,0.0
DiffCSP-gen,formula_Rb2C2F7_relaxed.cif,0.9996791,-1.7395415642628216,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2C2F7_relaxed.cif,-1.8991096,Rb2C2F7,1.6363636363636365,0.9791208740244551
DiffCSP-gen,formula_Rb3Bi4Pd2Au_relaxed.cif,-0.0019376352,-0.0596818736875687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Bi4Pd2Au_relaxed.cif,-0.32079056,Rb3Bi4Pd2Au,3.7,1.2688577540449522
DiffCSP-gen,formula_PrMg2NbZnCo3Sn3Sb_relaxed.cif,0.0005662143,-1.462288003023493,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrMg2NbZnCo3Sn3Sb_relaxed.cif,-0.2525277,PrMg2NbZnCo3Sn3Sb,3.9166666666666665,1.4409680388158819
DiffCSP-gen,formula_Pr2InRh2_relaxed.cif,-0.0008219108,-7.33783641251179e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2InRh2_relaxed.cif,-0.6761409,Pr2InRh2,6.8,1.9390719429665317
DiffCSP-gen,formula_PNO4_relaxed.cif,1.0020113,-1.689565126854512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PNO4_relaxed.cif,-1.4767432,PNO4,1.3333333333333333,0.4714045207910317
DiffCSP-gen,formula_Rb6Be3ZnO10_relaxed.cif,1.0006624,-0.2975848605754539,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb6Be3ZnO10_relaxed.cif,-1.8078811,Rb6Be3ZnO10,2.6,1.6852299546352718
DiffCSP-gen,formula_Rb3VO5_relaxed.cif,0.9993932,-0.4504978191357464,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3VO5_relaxed.cif,-2.0329196,Rb3VO5,2.7777777777777777,2.2249982660556427
DiffCSP-gen,formula_Pr2AgPt3_relaxed.cif,-0.0012490563,-7.079512243908597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2AgPt3_relaxed.cif,-0.86355114,Pr2AgPt3,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_PrCu3Ge_relaxed.cif,0.00033506006,-1.216143294814067e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCu3Ge_relaxed.cif,-0.36605698,PrCu3Ge,6.8,4.621688003316537
DiffCSP-gen,formula_Rb5V2O7_relaxed.cif,0.9988606,-0.6384671275284828,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb5V2O7_relaxed.cif,-2.2610714,Rb5V2O7,2.5714285714285716,1.4498416521560313
DiffCSP-gen,formula_RbLi3TiO4_relaxed.cif,0.9988141,-2.033776014362194,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbLi3TiO4_relaxed.cif,-2.5974116,RbLi3TiO4,3.888888888888889,0.5665577237325317
DiffCSP-gen,formula_PrCrCu5Se8_relaxed.cif,-0.00062121823,-0.0566388675158177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCrCu5Se8_relaxed.cif,-0.67702305,PrCrCu5Se8,4.066666666666666,1.0624918300339485
DiffCSP-gen,formula_NiGe_relaxed.cif,-8.85427e-05,-1.2318583943445671,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiGe_relaxed.cif,-0.17689326,NiGe,6.5,0.5
DiffCSP-gen,formula_RbH8C2O9_relaxed.cif,0.9983916,-0.5179887201876798,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbH8C2O9_relaxed.cif,-1.5056428,RbH8C2O9,1.45,0.9205976319760985
DiffCSP-gen,formula_NdY_relaxed.cif,-0.00039782003,-0.4121441785345301,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdY_relaxed.cif,0.01750812,NdY,12.0,0.0
DiffCSP-gen,formula_Pt2Br7_relaxed.cif,0.99946845,-0.0979354577778142,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pt2Br7_relaxed.cif,-0.5065651,Pt2Br7,2.4444444444444446,1.7069212773041353
DiffCSP-gen,formula_RbH5(CO4)2_relaxed.cif,0.999223,-0.179657280857331,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbH5(CO4)2_relaxed.cif,-1.5842555,RbH5(CO4)2,1.75,1.5206906325745548
DiffCSP-gen,formula_Rb2TlVF6_relaxed.cif,0.0026479512,-0.8685501343114373,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2TlVF6_relaxed.cif,-2.9377394,Rb2TlVF6,2.8,2.227105745132009
DiffCSP-gen,formula_Pr4Mg3Pb_relaxed.cif,-0.00014211982,-2.379391713494025,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr4Mg3Pb_relaxed.cif,-0.27757612,Pr4Mg3Pb,8.0,0.0
DiffCSP-gen,formula_RbB4O7_relaxed.cif,0.9988184,-0.3463894145858965,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbB4O7_relaxed.cif,-2.6195383,RbB4O7,2.6666666666666665,1.247219128924647
DiffCSP-gen,formula_Pr(MnAl5)2_relaxed.cif,-0.00053637475,-2.1358585819519375e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr(MnAl5)2_relaxed.cif,-0.29876733,Pr(MnAl5)2,7.384615384615385,2.869962785565789
DiffCSP-gen,formula_PaAlTlZn_relaxed.cif,0.00021659583,-0.707710877057889,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaAlTlZn_relaxed.cif,-0.06648694,PaAlTlZn,12.0,0.0
DiffCSP-gen,formula_NpMnCo6_relaxed.cif,-0.0011971779,-3.732749110503313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpMnCo6_relaxed.cif,-0.02351956,NpMnCo6,12.0,0.0
DiffCSP-gen,formula_PrB2Rh2C_relaxed.cif,4.954636e-05,-3.195344502826275e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrB2Rh2C_relaxed.cif,-0.57676893,PrB2Rh2C,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_NiP_relaxed.cif,-0.0016282797,-1.16811098119817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiP_relaxed.cif,-0.45736307,NiP,7.0,1.0
DiffCSP-gen,formula_PrTl2Cd_relaxed.cif,7.4800104e-05,-5.565909403054832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTl2Cd_relaxed.cif,-0.3141204,PrTl2Cd,12.0,0.0
DiffCSP-gen,formula_PrPPt_relaxed.cif,-0.0010233372,-3.742604774402164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrPPt_relaxed.cif,-1.3055009,PrPPt,6.0,4.242640687119285
DiffCSP-gen,formula_NiBr2_relaxed.cif,0.0010607615,-1.6444312340867265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiBr2_relaxed.cif,-0.28089902,NiBr2,4.0,1.4142135623730951
DiffCSP-gen,formula_Pt3Rh_relaxed.cif,2.0001084e-05,-8.322026323818516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pt3Rh_relaxed.cif,-0.03185843,Pt3Rh,12.0,0.0
DiffCSP-gen,formula_Rb2PdCl6_relaxed.cif,1.0008293,-1.343175902580907e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2PdCl6_relaxed.cif,-1.5630168,Rb2PdCl6,4.0,4.546060565661952
DiffCSP-gen,formula_PmSmAu2_relaxed.cif,-0.00041959435,-5.4010733743031764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmSmAu2_relaxed.cif,-0.793048,PmSmAu2,8.0,0.0
DiffCSP-gen,formula_Ni3H7O6_relaxed.cif,1.0017613,-0.082813827984719,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni3H7O6_relaxed.cif,-1.1717612,Ni3H7O6,1.9375,1.818954026356906
DiffCSP-gen,formula_PmSmTl2_relaxed.cif,-0.0007929653,-2.3084768000271567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmSmTl2_relaxed.cif,-0.3561858,PmSmTl2,8.0,0.0
DiffCSP-gen,formula_Rb3Tl2(GeS2)4_relaxed.cif,0.99987745,-0.0517750469302005,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Tl2(GeS2)4_relaxed.cif,-1.0095361,Rb3Tl2(GeS2)4,2.823529411764706,1.542926711600471
DiffCSP-gen,formula_Np2Ge7Ru3_relaxed.cif,8.722395e-05,-0.0704888010962269,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Np2Ge7Ru3_relaxed.cif,-0.31329408,Np2Ge7Ru3,4.666666666666667,1.7950549357115013
DiffCSP-gen,formula_Rb2PrTlF6_relaxed.cif,1.0009106,-0.0198965043007813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2PrTlF6_relaxed.cif,-3.3923688,Rb2PrTlF6,3.0,2.449489742783178
DiffCSP-gen,formula_Rb2AlBrCl6_relaxed.cif,0.9998379,-0.7499449569914716,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AlBrCl6_relaxed.cif,-1.907446,Rb2AlBrCl6,2.5,2.202271554554524
DiffCSP-gen,formula_Ni3Ge4_relaxed.cif,-0.0005456358,-0.037550060207581,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni3Ge4_relaxed.cif,-0.19150892,Ni3Ge4,5.0,1.0690449676496976
DiffCSP-gen,formula_NdAl9_relaxed.cif,0.00069317967,-0.5551064601746274,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAl9_relaxed.cif,-0.20217457,NdAl9,7.3,2.325940669922601
DiffCSP-gen,formula_Ni2PbS4_relaxed.cif,-5.9448183e-05,-0.6962935742264422,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni2PbS4_relaxed.cif,-0.6448943,Ni2PbS4,3.5714285714285716,1.8405855323893037
DiffCSP-gen,formula_Nd4Cu(NiSb2)2_relaxed.cif,7.967651e-05,-1.000620508653021e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4Cu(NiSb2)2_relaxed.cif,-0.95091355,Nd4Cu(NiSb2)2,6.0,3.6181361349331636
DiffCSP-gen,formula_Rb2NaSbBr6_relaxed.cif,0.99893653,-0.4997417377931756,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaSbBr6_relaxed.cif,-1.690423,Rb2NaSbBr6,3.4,1.7435595774162693
DiffCSP-gen,formula_Rb2GaGe3O8_relaxed.cif,0.99921,-0.7210073994043243,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2GaGe3O8_relaxed.cif,-2.1586862,Rb2GaGe3O8,2.642857142857143,0.9715336077668174
DiffCSP-gen,formula_Pd2Cl3_relaxed.cif,0.9982053,-0.0980774086758275,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd2Cl3_relaxed.cif,-0.76540256,Pd2Cl3,3.2,0.7483314773547883
DiffCSP-gen,formula_Rb3LaZn2(AgO4)2_relaxed.cif,0.9962276,-0.0371398463513452,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3LaZn2(AgO4)2_relaxed.cif,-1.6528211,Rb3LaZn2(AgO4)2,2.6875,1.1575161985907585
DiffCSP-gen,formula_Pr(GePd)2_relaxed.cif,0.000941135,-6.667294654168815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr(GePd)2_relaxed.cif,-0.819309,Pr(GePd)2,6.8,4.621688003316537
DiffCSP-gen,formula_Nd3ZrGa3Ni2P7_relaxed.cif,-0.0007068813,-0.0830416509659602,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd3ZrGa3Ni2P7_relaxed.cif,-0.8934028,Nd3ZrGa3Ni2P7,4.1875,1.6665364532466729
DiffCSP-gen,formula_Pr7AlRu4_relaxed.cif,-0.0014583841,-0.0391200267942278,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr7AlRu4_relaxed.cif,-0.27815086,Pr7AlRu4,2.5833333333333335,1.0374916331657278
DiffCSP-gen,formula_PF4_relaxed.cif,1.002388,-0.9090324743096048,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PF4_relaxed.cif,-2.8671973,PF4,1.6,1.2409673645990855
DiffCSP-gen,formula_NiCl4_relaxed.cif,0.0030598305,-0.020330340559459,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiCl4_relaxed.cif,-0.63605326,NiCl4,2.4,1.8547236990991407
DiffCSP-gen,formula_PrRh_relaxed.cif,-0.0015262552,-1.1384249011534917,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrRh_relaxed.cif,-0.57376117,PrRh,8.0,0.0
DiffCSP-gen,formula_NdNp(SbTe)2_relaxed.cif,-0.0006320104,-6.219427397572055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdNp(SbTe)2_relaxed.cif,-1.0608336,NdNp(SbTe)2,6.666666666666667,1.699673171197595
DiffCSP-gen,formula_PmPrZnNi_relaxed.cif,-0.0007167086,-1.624935605278859,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmPrZnNi_relaxed.cif,-0.27728933,PmPrZnNi,8.0,0.0
DiffCSP-gen,formula_P(HO3)2_relaxed.cif,0.9976461,-2.0452237550306736,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P(HO3)2_relaxed.cif,-1.3449367,P(HO3)2,1.4444444444444444,0.8314794192830981
DiffCSP-gen,formula_Pd4O3F5_relaxed.cif,-0.0010817312,-0.0420289422594728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd4O3F5_relaxed.cif,-1.2800069,Pd4O3F5,3.0833333333333335,1.1873172373979173
DiffCSP-gen,formula_PrGdMgIrO6_relaxed.cif,0.00043750927,-1.921416572687426e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrGdMgIrO6_relaxed.cif,-2.9108489,PrGdMgIrO6,3.4,1.7435595774162695
DiffCSP-gen,formula_Pr3Pb3S8_relaxed.cif,0.9980104,-0.0247508138857632,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Pb3S8_relaxed.cif,-1.7421136,Pr3Pb3S8,6.714285714285714,1.2777531299998797
DiffCSP-gen,formula_Pr2ZnAg_relaxed.cif,-0.00014817715,-6.989779558631257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2ZnAg_relaxed.cif,-0.26687914,Pr2ZnAg,8.0,0.0
DiffCSP-gen,formula_Pr2MgGe_relaxed.cif,-0.00087690726,-2.239923852383933,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2MgGe_relaxed.cif,-0.4087972,Pr2MgGe,5.25,2.48746859276655
DiffCSP-gen,formula_Pm2CoRu_relaxed.cif,-0.0013133809,-5.8475884792089576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2CoRu_relaxed.cif,-0.13926882,Pm2CoRu,8.0,0.0
DiffCSP-gen,formula_Pr2OsPd_relaxed.cif,-0.0012473017,-6.039460045081212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2OsPd_relaxed.cif,-0.3245086,Pr2OsPd,8.0,0.0
DiffCSP-gen,formula_PmNdCdOs_relaxed.cif,-0.00066814944,-6.65691113223489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNdCdOs_relaxed.cif,-0.10588938,PmNdCdOs,8.0,0.0
DiffCSP-gen,formula_PaCuRh2_relaxed.cif,-0.0016184598,-9.363976265581513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaCuRh2_relaxed.cif,-0.6726961,PaCuRh2,12.0,0.0
DiffCSP-gen,formula_NdSO_relaxed.cif,0.9521121,-1.9315521609389122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSO_relaxed.cif,-2.9430602,NdSO,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_PdI3_relaxed.cif,0.9991623,-7.054534429197054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PdI3_relaxed.cif,-0.380817,PdI3,3.0,1.7320508075688772
DiffCSP-gen,formula_Pd3AuCl8_relaxed.cif,0.007408671,-0.4833949913505658,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd3AuCl8_relaxed.cif,-0.8183613,Pd3AuCl8,2.3333333333333335,1.0274023338281626
DiffCSP-gen,formula_Rb3CO4_relaxed.cif,1.0011187,-0.0765270540599204,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3CO4_relaxed.cif,-1.8261596,Rb3CO4,3.375,2.057759704144291
DiffCSP-gen,formula_Pa(MnFe)3_relaxed.cif,-0.0011731759,-0.1181346056404735,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pa(MnFe)3_relaxed.cif,-0.0801117,Pa(MnFe)3,3.5714285714285716,2.9692299558323616
DiffCSP-gen,formula_PrAl2Ni_relaxed.cif,-0.0006263107,-1.33631788233732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrAl2Ni_relaxed.cif,0.017610356,PrAl2Ni,8.0,0.0
DiffCSP-gen,formula_P2H2SO9_relaxed.cif,0.9986156,-2.93047410485972,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P2H2SO9_relaxed.cif,-1.9673883,P2H2SO9,1.5,0.9063269671749657
DiffCSP-gen,formula_Pr4NiGe5_relaxed.cif,-0.00072331727,-0.03611040083145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr4NiGe5_relaxed.cif,-0.7989752,Pr4NiGe5,4.8,3.57211421989835
DiffCSP-gen,formula_NdCu5_relaxed.cif,-0.00019903854,-8.07716362351024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCu5_relaxed.cif,-0.15998846,NdCu5,7.0,1.0
DiffCSP-gen,formula_PrNiSb2Pt_relaxed.cif,-0.0013272986,-0.0455983603674436,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrNiSb2Pt_relaxed.cif,-0.8390566,PrNiSb2Pt,5.2,0.9797958971132712
DiffCSP-gen,formula_PmDyCuRh_relaxed.cif,-0.0015456937,-7.748352458418883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmDyCuRh_relaxed.cif,-0.5412543,PmDyCuRh,8.0,0.0
DiffCSP-gen,formula_Rb2PrErCl6_relaxed.cif,0.9983927,-0.4786501355128761,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2PrErCl6_relaxed.cif,-2.4276655,Rb2PrErCl6,4.8,3.919183588453085
DiffCSP-gen,formula_Pr12Ni6Pb_relaxed.cif,-0.0012184605,2.5868186238098894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr12Ni6Pb_relaxed.cif,-0.24493468,Pr12Ni6Pb,2.736842105263158,1.0683043752728651
DiffCSP-gen,formula_NdHo_relaxed.cif,-0.00031066686,-0.3301808706891924,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdHo_relaxed.cif,0.014610365,NdHo,12.0,0.0
DiffCSP-gen,formula_RbErSe2_relaxed.cif,0.99905086,-3.900815410949288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbErSe2_relaxed.cif,-1.8963429,RbErSe2,4.5,1.5
DiffCSP-gen,formula_Rb4Li7O7_relaxed.cif,0.9973866,-1.6791064253652501e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4Li7O7_relaxed.cif,-1.7276068,Rb4Li7O7,4.111111111111111,2.0245407953653998
DiffCSP-gen,formula_RbAs4H4O11_relaxed.cif,1.000092,-6.453802357480527,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAs4H4O11_relaxed.cif,-1.6251404,RbAs4H4O11,2.0,1.0954451150103321
DiffCSP-gen,formula_NpScRhAu_relaxed.cif,-0.00016506016,-1.208296684790842,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpScRhAu_relaxed.cif,-0.552282,NpScRhAu,4.5,3.570714214271425
DiffCSP-gen,formula_PmErTl2_relaxed.cif,-0.00057978183,-3.2132430002428514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmErTl2_relaxed.cif,-0.34182826,PmErTl2,8.0,0.0
DiffCSP-gen,formula_Rb3Bi5_relaxed.cif,-0.00033580884,-0.0258047640427116,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Bi5_relaxed.cif,-0.3524546,Rb3Bi5,3.625,1.5761900266148114
DiffCSP-gen,formula_NdAlS_relaxed.cif,0.0028418712,-1.7452455298278235,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAlS_relaxed.cif,-1.5555358,NdAlS,4.666666666666667,0.4714045207910317
DiffCSP-gen,formula_Pm3Gd_relaxed.cif,-0.00087475777,-6.826214800427999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm3Gd_relaxed.cif,0.13448322,Pm3Gd,12.0,0.0
DiffCSP-gen,formula_RbAl2Hg2B2O8F_relaxed.cif,0.99947107,-0.3560275018687541,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAl2Hg2B2O8F_relaxed.cif,-2.4144516,RbAl2Hg2B2O8F,2.0625,1.2975337182516684
DiffCSP-gen,formula_PH8O9_relaxed.cif,0.9998205,-0.8870888848873465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH8O9_relaxed.cif,-1.2033085,PH8O9,1.3333333333333333,0.5773502691896257
DiffCSP-gen,formula_PmMg_relaxed.cif,3.0845404e-06,-1.2290659693324229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmMg_relaxed.cif,-0.08241346,PmMg,8.0,0.0
DiffCSP-gen,formula_NiSnPt2_relaxed.cif,0.00015877932,-6.699948120340562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiSnPt2_relaxed.cif,-0.35950089,NiSnPt2,12.0,0.0
DiffCSP-gen,formula_Ni5GePd_relaxed.cif,0.0005638264,-0.0831150905841322,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni5GePd_relaxed.cif,-0.08383634,Ni5GePd,8.142857142857142,1.8844151368961313
DiffCSP-gen,formula_PmYAgRu_relaxed.cif,-0.00062553585,-5.6058670347559575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmYAgRu_relaxed.cif,-0.24095841,PmYAgRu,8.0,0.0
DiffCSP-gen,formula_PmZn2Si_relaxed.cif,7.624552e-05,-0.0284212269833161,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmZn2Si_relaxed.cif,-0.44808978,PmZn2Si,8.0,2.449489742783178
DiffCSP-gen,formula_Pb2SCl3_relaxed.cif,0.99896264,-2.339078631555512,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pb2SCl3_relaxed.cif,-1.2915363,Pb2SCl3,4.0,1.4142135623730951
DiffCSP-gen,formula_Pm2MgCd_relaxed.cif,-0.00047496334,-1.1179180470611128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2MgCd_relaxed.cif,-0.22264023,Pm2MgCd,8.0,0.0
DiffCSP-gen,formula_PaPbO3_relaxed.cif,-0.002914194,-2.060544676675177,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaPbO3_relaxed.cif,-3.1584237,PaPbO3,3.0,1.5491933384829668
DiffCSP-gen,formula_PrSmAg2_relaxed.cif,-0.00033465773,3.5831231799821855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrSmAg2_relaxed.cif,-0.2598344,PrSmAg2,8.0,0.0
DiffCSP-gen,formula_NdSe_relaxed.cif,-0.0009673834,-1.153351439782199,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSe_relaxed.cif,-2.049074,NdSe,6.0,0.0
DiffCSP-gen,formula_Rb2NaAlI6_relaxed.cif,0.9996027,-0.3818278171892834,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaAlI6_relaxed.cif,-1.2516571,Rb2NaAlI6,3.2,2.7129319932501077
DiffCSP-gen,formula_RbHPd3O_relaxed.cif,-0.00042414293,-0.2359867491065752,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbHPd3O_relaxed.cif,-0.61520576,RbHPd3O,1.6666666666666667,1.4907119849998596
DiffCSP-gen,formula_RbBF3_relaxed.cif,0.99938416,-0.7062311065853355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbBF3_relaxed.cif,-3.0944989,RbBF3,2.4,1.9595917942265424
DiffCSP-gen,formula_OsO2_relaxed.cif,-0.0033531673,-1.829682715230922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_OsO2_relaxed.cif,-1.3526107,OsO2,4.0,1.4142135623730951
DiffCSP-gen,formula_PrZrNi3P4_relaxed.cif,-0.0016859993,2.549380442429175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrZrNi3P4_relaxed.cif,-0.95584834,PrZrNi3P4,5.777777777777778,3.6750745352313836
DiffCSP-gen,formula_PrIn_relaxed.cif,-0.0005325042,-2.7571799264111923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrIn_relaxed.cif,-0.4844902,PrIn,8.0,0.0
DiffCSP-gen,formula_Rb2Mg2FePt2O7_relaxed.cif,0.99868274,-0.2689806489327078,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Mg2FePt2O7_relaxed.cif,-1.7758061,Rb2Mg2FePt2O7,3.857142857142857,0.832993127835043
DiffCSP-gen,formula_Ni3As_relaxed.cif,-0.00020755827,-1.895952511140476,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni3As_relaxed.cif,-0.23249152,Ni3As,12.0,0.0
DiffCSP-gen,formula_PrErZnPt_relaxed.cif,-0.0008507818,-0.0688238690275942,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrErZnPt_relaxed.cif,-0.8142301,PrErZnPt,7.75,1.6393596310755
DiffCSP-gen,formula_Rb2NaPdF6_relaxed.cif,0.99853575,-1.4720617447904562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaPdF6_relaxed.cif,-2.586508,Rb2NaPdF6,4.4,4.223742416388575
DiffCSP-gen,formula_Rb2Sn7Sb_relaxed.cif,0.0015998594,-0.0450429303017843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Sn7Sb_relaxed.cif,-0.2161476,Rb2Sn7Sb,5.3,2.4103941586387903
DiffCSP-gen,formula_PmMgSn2_relaxed.cif,0.00018306822,-5.676053112072564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmMgSn2_relaxed.cif,-0.5092131,PmMgSn2,12.0,0.0
DiffCSP-gen,formula_PrMn2B2C_relaxed.cif,-0.0006712973,-4.466772741498243e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrMn2B2C_relaxed.cif,-0.34683836,PrMn2B2C,2.6666666666666665,1.3743685418725535
DiffCSP-gen,formula_NdEuReTcO6_relaxed.cif,-0.0035332069,-0.9163960385986564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdEuReTcO6_relaxed.cif,-2.6262593,NdEuReTcO6,3.0,1.5491933384829668
DiffCSP-gen,formula_NiAg4(RuO4)3_relaxed.cif,-0.0028493814,-0.0281065787128937,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiAg4(RuO4)3_relaxed.cif,-0.9775238,NiAg4(RuO4)3,3.0,1.3416407864998738
DiffCSP-gen,formula_Rb2PrIn(Br2Cl)2_relaxed.cif,0.99873626,-0.302120890054401,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2PrIn(Br2Cl)2_relaxed.cif,-2.1072233,Rb2PrIn(Br2Cl)2,2.8,2.2715633383201097
DiffCSP-gen,formula_Rb3I_relaxed.cif,-0.0020675994,-0.1107554426974018,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3I_relaxed.cif,-0.9823413,Rb3I,4.25,2.8613807855648994
DiffCSP-gen,formula_PbAu_relaxed.cif,-0.0005348362,-0.1820260227178222,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PbAu_relaxed.cif,0.015994623,PbAu,8.0,0.0
DiffCSP-gen,formula_Rb2NaVF6_relaxed.cif,0.0044427365,-1.1210400185046589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaVF6_relaxed.cif,-3.1488588,Rb2NaVF6,4.2,4.354308211415448
DiffCSP-gen,formula_Pr2TlPd_relaxed.cif,-0.0011710413,-1.2775651219196318,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2TlPd_relaxed.cif,-0.4836109,Pr2TlPd,8.0,0.0
DiffCSP-gen,formula_Rb4Ti2Zn2O9_relaxed.cif,0.9978887,-0.3809962524767911,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4Ti2Zn2O9_relaxed.cif,-2.3791747,Rb4Ti2Zn2O9,2.823529411764706,1.1997692973159493
DiffCSP-gen,formula_Pm2CuNi_relaxed.cif,-0.0013994277,-1.272173935969019,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2CuNi_relaxed.cif,-0.21465883,Pm2CuNi,8.0,0.0
DiffCSP-gen,formula_Rb3VGaGeS6_relaxed.cif,0.9984505,-0.1429007478190368,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3VGaGeS6_relaxed.cif,-1.280846,Rb3VGaGeS6,2.8333333333333335,1.771690968789108
DiffCSP-gen,formula_Rb3LiCrFeF12_relaxed.cif,1.0010827,-0.3882636709699424,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3LiCrFeF12_relaxed.cif,-2.8516498,Rb3LiCrFeF12,2.7222222222222223,2.0495407495218574
DiffCSP-gen,formula_PmMgNiIr_relaxed.cif,-0.00082754344,-2.234688841149313,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmMgNiIr_relaxed.cif,-0.37607795,PmMgNiIr,10.0,0.0
DiffCSP-gen,formula_P(SCl)2_relaxed.cif,1.0010878,-0.2209087426816016,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P(SCl)2_relaxed.cif,-0.8347297,P(SCl)2,1.6,0.8
DiffCSP-gen,formula_Rb4V2HO7_relaxed.cif,0.9985826,-0.4750515745432909,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4V2HO7_relaxed.cif,-2.1856115,Rb4V2HO7,2.5,1.8027756377319946
DiffCSP-gen,formula_NdSe2_relaxed.cif,-0.0022686198,-1.12363038426956,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSe2_relaxed.cif,-1.7659458,NdSe2,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_Rb2GaAgPd3S5_relaxed.cif,0.9976224,-0.0270330966969136,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2GaAgPd3S5_relaxed.cif,-0.8648938,Rb2GaAgPd3S5,3.5,1.1902380714238083
DiffCSP-gen,formula_P5S3Cl8_relaxed.cif,1.0006902,-0.3275891034450367,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P5S3Cl8_relaxed.cif,-0.8734784,P5S3Cl8,1.5,0.7071067811865476
DiffCSP-gen,formula_NdGa5Ge2_relaxed.cif,0.0003072098,-0.4741731881265242,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGa5Ge2_relaxed.cif,-0.2962314,NdGa5Ge2,5.375,2.9764702249476644
DiffCSP-gen,formula_PmNd3_relaxed.cif,-0.00011797249,-0.3537368775319843,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNd3_relaxed.cif,0.020870864,PmNd3,12.0,0.0
DiffCSP-gen,formula_PmTl7_relaxed.cif,-0.00066921115,-6.785184590040445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmTl7_relaxed.cif,-0.13611203,PmTl7,12.0,0.0
DiffCSP-gen,formula_Rb3InI6_relaxed.cif,0.99736786,-6.8520560535768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3InI6_relaxed.cif,-1.163459,Rb3InI6,4.2,4.354308211415448
DiffCSP-gen,formula_Rb2Co2SnSeS6_relaxed.cif,-0.0018578023,-0.0411511343182616,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Co2SnSeS6_relaxed.cif,-0.9135004,Rb2Co2SnSeS6,2.8333333333333335,1.3437096247164246
DiffCSP-gen,formula_PrSeS_relaxed.cif,-0.0012244768,-0.3157703080570052,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrSeS_relaxed.cif,-2.040939,PrSeS,7.333333333333333,1.699673171197595
DiffCSP-gen,formula_PaIn_relaxed.cif,0.00060112774,-4.749744640488384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaIn_relaxed.cif,-0.049986497,PaIn,6.0,0.0
DiffCSP-gen,formula_Pm7Sm_relaxed.cif,-0.00082576275,-0.3601348854765505,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm7Sm_relaxed.cif,0.031808525,Pm7Sm,12.0,0.0
DiffCSP-gen,formula_Pr3GeC_relaxed.cif,-0.0009799823,-1.1671376311347643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3GeC_relaxed.cif,-0.37076563,Pr3GeC,4.8,3.919183588453085
DiffCSP-gen,formula_NdAl2SiGe_relaxed.cif,0.00042203814,-1.0901634909196645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAl2SiGe_relaxed.cif,-0.4404813,NdAl2SiGe,4.4,0.7999999999999999
DiffCSP-gen,formula_Nd6Cu2Se9S_relaxed.cif,1.0002174,-0.3108890141674728,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd6Cu2Se9S_relaxed.cif,-1.8464094,Nd6Cu2Se9S,3.5,1.7716909687891083
DiffCSP-gen,formula_PrGeP_relaxed.cif,0.00045365095,-1.7030187787291595,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrGeP_relaxed.cif,-0.85038793,PrGeP,6.0,4.242640687119285
DiffCSP-gen,formula_Pr2Si3Ge_relaxed.cif,0.0005512461,-0.0320550831533343,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Si3Ge_relaxed.cif,-0.62534034,Pr2Si3Ge,6.0,4.242640687119285
DiffCSP-gen,formula_NdHoSnHg_relaxed.cif,-0.00031751022,-0.5820646336661551,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdHoSnHg_relaxed.cif,-0.629149,NdHoSnHg,8.0,0.0
DiffCSP-gen,formula_PrNi8Sn2B_relaxed.cif,-0.0004993826,-0.0503369404655662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrNi8Sn2B_relaxed.cif,-0.3215348,PrNi8Sn2B,3.5833333333333335,2.2157893000513886
DiffCSP-gen,formula_PSe2_relaxed.cif,0.9999559,-0.0744610154961895,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PSe2_relaxed.cif,-0.066012405,PSe2,2.2777777777777777,0.7307192465536614
DiffCSP-gen,formula_Ni(AgBr)2_relaxed.cif,0.9975389,-0.0809912883078484,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni(AgBr)2_relaxed.cif,-0.32305223,Ni(AgBr)2,3.4,1.8547236990991407
DiffCSP-gen,formula_PrMgNi_relaxed.cif,-0.0016690269,-4.9604705861450025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrMgNi_relaxed.cif,-0.28124118,PrMgNi,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_O3F7_relaxed.cif,1.0000519,-1.6374092058022232,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_O3F7_relaxed.cif,-0.4977645,O3F7,1.1,0.3
DiffCSP-gen,formula_Rb2Cr3NiSe6_relaxed.cif,0.02686162,-0.2921719327304067,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Cr3NiSe6_relaxed.cif,-0.9118277,Rb2Cr3NiSe6,4.25,1.8314384146529925
DiffCSP-gen,formula_PH9(O4F)2_relaxed.cif,0.9995924,-1.7335015005066188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH9(O4F)2_relaxed.cif,-1.4116931,PH9(O4F)2,1.4,0.8602325267042626
DiffCSP-gen,formula_Rb4GaS2_relaxed.cif,0.99589026,-2.6229079404382225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4GaS2_relaxed.cif,-1.0231117,Rb4GaS2,3.4285714285714284,1.498298354528788
DiffCSP-gen,formula_Rb3CdBi3_relaxed.cif,-0.0003427565,-0.0417322969532494,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3CdBi3_relaxed.cif,-0.3341493,Rb3CdBi3,5.0,3.5456210417116734
DiffCSP-gen,formula_Ni3Ge2_relaxed.cif,8.326024e-06,-1.4988654159225403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni3Ge2_relaxed.cif,-0.25294885,Ni3Ge2,9.6,1.2
DiffCSP-gen,formula_RbCa2I7_relaxed.cif,1.0002692,-0.0788857103359006,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCa2I7_relaxed.cif,-1.2833557,RbCa2I7,2.7,1.4177446878757827
DiffCSP-gen,formula_Rb2CrAuF6_relaxed.cif,0.9981668,-1.4240918661278317,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CrAuF6_relaxed.cif,-2.6606565,Rb2CrAuF6,4.2,4.354308211415448
DiffCSP-gen,formula_PO4_relaxed.cif,0.9980527,-0.9749485090053692,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PO4_relaxed.cif,-1.0465128,PO4,1.6,1.2
DiffCSP-gen,formula_NpAlIr_relaxed.cif,0.00072126836,-4.3611638767728367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpAlIr_relaxed.cif,-0.51019776,NpAlIr,7.0,1.1547005383792515
DiffCSP-gen,formula_PH3O4_relaxed.cif,0.9973699,-1.237807997361437,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH3O4_relaxed.cif,-1.9450108,PH3O4,1.625,1.1110243021644486
DiffCSP-gen,formula_Rb3Te_relaxed.cif,0.99541295,-0.0138997700500279,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Te_relaxed.cif,-0.8556098,Rb3Te,4.0,2.345207879911715
DiffCSP-gen,formula_NdCuPb_relaxed.cif,-0.00013829023,-5.8640712117793566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCuPb_relaxed.cif,-0.41398257,NdCuPb,5.0,1.4142135623730951
DiffCSP-gen,formula_PdRh2_relaxed.cif,-0.0017988645,-6.473554936024753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PdRh2_relaxed.cif,0.0058995932,PdRh2,12.0,0.0
DiffCSP-gen,formula_PmSmCd2_relaxed.cif,-0.00070257485,-2.0611470536458136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmSmCd2_relaxed.cif,-0.33436692,PmSmCd2,8.0,0.0
DiffCSP-gen,formula_NdGd(TmSn4)2_relaxed.cif,0.0007326454,-0.0225730527146029,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGd(TmSn4)2_relaxed.cif,-0.5755185,NdGd(TmSn4)2,7.666666666666667,1.3743685418725535
DiffCSP-gen,formula_PmSmGa_relaxed.cif,-0.0007034391,-1.1763399195358308,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmSmGa_relaxed.cif,-0.4461394,PmSmGa,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_PPt2_relaxed.cif,-0.0015886575,-0.3304416166183068,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PPt2_relaxed.cif,-0.41168004,PPt2,3.5555555555555554,1.4989708403591155
DiffCSP-gen,formula_PrTmLuTl_relaxed.cif,-0.00035892427,-7.185605307639231e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTmLuTl_relaxed.cif,-0.16679168,PrTmLuTl,12.0,0.0
DiffCSP-gen,formula_Rb2P2H5O7_relaxed.cif,1.0003281,-0.3747761610583355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2P2H5O7_relaxed.cif,-1.8949091,Rb2P2H5O7,1.625,1.0532687216470449
DiffCSP-gen,formula_P5O12_relaxed.cif,1.0010539,-4.131520998196329,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P5O12_relaxed.cif,-2.2517116,P5O12,1.7058823529411764,0.8235294117647058
DiffCSP-gen,formula_NdY(CrFe)2_relaxed.cif,0.0013742,-1.1101047837524431,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdY(CrFe)2_relaxed.cif,0.1625585,NdY(CrFe)2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_PmInRh2_relaxed.cif,-0.0013234727,-5.7353418528193584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmInRh2_relaxed.cif,-0.66039395,PmInRh2,8.0,0.0
DiffCSP-gen,formula_NdYMg2_relaxed.cif,-0.00032613426,-0.0184784874979768,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdYMg2_relaxed.cif,-0.08134452,NdYMg2,12.0,0.0
DiffCSP-gen,formula_Pr3Th_relaxed.cif,-0.0008850433,-0.0480139948957575,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Th_relaxed.cif,0.043952167,Pr3Th,12.0,0.0
DiffCSP-gen,formula_Rb3ScCl6_relaxed.cif,1.0006928,-1.5370093661370368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3ScCl6_relaxed.cif,-2.4574637,Rb3ScCl6,3.0,2.449489742783178
DiffCSP-gen,formula_PrCuSn4_relaxed.cif,0.00035643578,-0.6338982563102051,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCuSn4_relaxed.cif,-0.34383887,PrCuSn4,6.083333333333333,3.402409277098934
DiffCSP-gen,formula_Pr2MgFe5O12_relaxed.cif,0.9990685,-1.0510376849387115,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2MgFe5O12_relaxed.cif,-2.3208392,Pr2MgFe5O12,3.6,1.5937377450509227
DiffCSP-gen,formula_Pb3I5_relaxed.cif,0.9981779,-0.5933161912945268,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pb3I5_relaxed.cif,-0.66553295,Pb3I5,3.75,1.299038105676658
DiffCSP-gen,formula_PrMgBi_relaxed.cif,-0.0013711378,-8.12854292048479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrMgBi_relaxed.cif,-0.6089994,PrMgBi,6.0,2.160246899469287
DiffCSP-gen,formula_PrFe(ClO)2_relaxed.cif,0.0020603389,-0.3343878711106879,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrFe(ClO)2_relaxed.cif,-2.4636781,PrFe(ClO)2,3.8333333333333335,2.6718699236468995
DiffCSP-gen,formula_PO3_relaxed.cif,1.0018996,-1.245546522939042,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PO3_relaxed.cif,-2.1002278,PO3,1.875,1.0532687216470449
DiffCSP-gen,formula_RbDyTe2_relaxed.cif,0.99728024,4.147248443642613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbDyTe2_relaxed.cif,-1.5083672,RbDyTe2,4.5,1.5
DiffCSP-gen,formula_Rb2HgMoBr6_relaxed.cif,-5.324185e-05,-7.144065605699749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2HgMoBr6_relaxed.cif,-1.3275137,Rb2HgMoBr6,2.8,2.2715633383201097
DiffCSP-gen,formula_Rb2NpMoO6_relaxed.cif,-0.00024211407,-3.551025893502225,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NpMoO6_relaxed.cif,-2.5830083,Rb2NpMoO6,2.1,1.374772708486752
DiffCSP-gen,formula_Rb2UBr6_relaxed.cif,-0.0054258443,-0.6448618537263092,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2UBr6_relaxed.cif,-1.6763173,Rb2UBr6,4.0,4.546060565661952
DiffCSP-gen,formula_NdAgSnAu_relaxed.cif,0.00067688525,-5.888843152342205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAgSnAu_relaxed.cif,-0.55643773,NdAgSnAu,8.0,0.0
DiffCSP-gen,formula_NdTl2_relaxed.cif,0.00053067505,-0.0051484733540839,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdTl2_relaxed.cif,-0.3104746,NdTl2,6.0,0.0
DiffCSP-gen,formula_NdSmAl3Ni_relaxed.cif,-0.0029456317,-9.705306724005785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSmAl3Ni_relaxed.cif,-0.51294756,NdSmAl3Ni,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_PrSi2_relaxed.cif,0.0005889572,-9.425471182035297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrSi2_relaxed.cif,-0.60113126,PrSi2,6.0,4.242640687119285
DiffCSP-gen,formula_Ni11Mo2_relaxed.cif,0.00038202107,-1.0154057649441897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni11Mo2_relaxed.cif,-0.11750212,Ni11Mo2,12.0,0.0
DiffCSP-gen,formula_Pr2SeO2_relaxed.cif,1.0007436,-1.4864246645751914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2SeO2_relaxed.cif,-3.3269415,Pr2SeO2,4.4,0.7999999999999999
DiffCSP-gen,formula_NdGa(CoS)2_relaxed.cif,-0.00013518333,-0.4059482837658903,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGa(CoS)2_relaxed.cif,-0.9882295,NdGa(CoS)2,5.5,2.140872096444188
DiffCSP-gen,formula_PrNdPd2_relaxed.cif,-0.0005813129,-0.9098282338139492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrNdPd2_relaxed.cif,-0.72667265,PrNdPd2,8.0,0.0
DiffCSP-gen,formula_PrSbSe_relaxed.cif,-0.001032006,-5.6855465928383455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrSbSe_relaxed.cif,-1.5909922,PrSbSe,4.666666666666667,0.4714045207910317
DiffCSP-gen,formula_RbCdSb_relaxed.cif,0.00074059516,-5.152826620132306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCdSb_relaxed.cif,-0.38442957,RbCdSb,5.666666666666667,2.357022603955158
DiffCSP-gen,formula_Rb2NaBiCl6_relaxed.cif,0.9997895,-1.4428142081213993,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaBiCl6_relaxed.cif,-1.9023571,Rb2NaBiCl6,4.8,3.919183588453085
DiffCSP-gen,formula_Pb5C4O11_relaxed.cif,0.99755776,-0.3008162810038816,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pb5C4O11_relaxed.cif,-1.6009301,Pb5C4O11,1.8,1.0295630140987
DiffCSP-gen,formula_Ni_relaxed.cif,0.00010108948,-8.151827133992498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni_relaxed.cif,0.022753477,Ni,12.0,0.0
DiffCSP-gen,formula_PrAsSe_relaxed.cif,1.0002961,-5.10665371053359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrAsSe_relaxed.cif,-1.583153,PrAsSe,5.0,2.449489742783178
DiffCSP-gen,formula_NdTl_relaxed.cif,-0.00018173084,-5.322477995597929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdTl_relaxed.cif,-0.3765763,NdTl,8.0,0.0
DiffCSP-gen,formula_Rb_relaxed.cif,-0.0043272264,-0.0036358325328958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb_relaxed.cif,0.03279677,Rb,8.0,0.0
DiffCSP-gen,formula_NdSbRh2_relaxed.cif,-0.0007785,-0.8530920814917394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSbRh2_relaxed.cif,-0.81997705,NdSbRh2,6.5,0.8660254037844386
DiffCSP-gen,formula_Pt5O8_relaxed.cif,0.9953755,-1.4202143427472194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pt5O8_relaxed.cif,-0.842644,Pt5O8,3.6923076923076925,1.2015768732164083
DiffCSP-gen,formula_P4S9_relaxed.cif,1.0019356,-0.1381266465210449,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P4S9_relaxed.cif,-0.48955977,P4S9,1.7692307692307692,0.5756395979652217
DiffCSP-gen,formula_Pr2AlAu_relaxed.cif,-0.00041298196,-0.0394213814556958,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2AlAu_relaxed.cif,-0.57447034,Pr2AlAu,4.5,2.5
DiffCSP-gen,formula_Pr4Sn2Pd5_relaxed.cif,5.363673e-05,-0.0282016198121504,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr4Sn2Pd5_relaxed.cif,-0.8688334,Pr4Sn2Pd5,5.818181818181818,1.526623238522424
DiffCSP-gen,formula_NdCu2_relaxed.cif,0.00030130148,-1.987090844041706,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCu2_relaxed.cif,-0.18448949,NdCu2,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_PrTl3_relaxed.cif,0.0004099384,-5.106019164523933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTl3_relaxed.cif,-0.30564398,PrTl3,12.0,0.0
DiffCSP-gen,formula_PmPaIn2_relaxed.cif,-0.00023835525,-4.6797565051761744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmPaIn2_relaxed.cif,-0.29334146,PmPaIn2,12.0,0.0
DiffCSP-gen,formula_Rb2Sn2TeSe4Cl_relaxed.cif,0.99856985,-1.4174297231992994,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Sn2TeSe4Cl_relaxed.cif,-1.017322,Rb2Sn2TeSe4Cl,2.9,1.7
DiffCSP-gen,formula_P3Pb3O14_relaxed.cif,0.008620016,-0.758996138203733,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3Pb3O14_relaxed.cif,-1.9212974,P3Pb3O14,2.05,1.3955285736952863
DiffCSP-gen,formula_RbC2F7_relaxed.cif,1.0010401,-1.1122951259975271,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbC2F7_relaxed.cif,-1.7078944,RbC2F7,2.1,1.9209372712298547
DiffCSP-gen,formula_Nd4TiS8_relaxed.cif,0.99989617,-0.6099739391126499,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4TiS8_relaxed.cif,-2.2150226,Nd4TiS8,3.6923076923076925,2.1620722034700304
DiffCSP-gen,formula_Pr2ErMg_relaxed.cif,-0.00069183856,-7.368973976286692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2ErMg_relaxed.cif,-0.023625612,Pr2ErMg,12.0,0.0
DiffCSP-gen,formula_Rb3CoGe2AuSe_relaxed.cif,-0.0014035963,-0.1823643400707718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3CoGe2AuSe_relaxed.cif,-0.47567996,Rb3CoGe2AuSe,3.125,1.6909686573085854
DiffCSP-gen,formula_Nd4Co3_relaxed.cif,-0.0014902428,-6.863939240509085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4Co3_relaxed.cif,-0.070942394,Nd4Co3,2.857142857142857,0.989743318610787
DiffCSP-gen,formula_NdTmTl2_relaxed.cif,-0.00030738115,-6.754037924472503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdTmTl2_relaxed.cif,-0.3441859,NdTmTl2,8.0,0.0
DiffCSP-gen,formula_PrSb2Au_relaxed.cif,-0.00055781007,-5.233700114359039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrSb2Au_relaxed.cif,-0.7902658,PrSb2Au,8.0,2.8284271247461903
DiffCSP-gen,formula_RbBa(B2O3)2_relaxed.cif,0.99848735,-1.5992548722763862,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbBa(B2O3)2_relaxed.cif,-2.8667138,RbBa(B2O3)2,2.9166666666666665,1.3819269959814167
DiffCSP-gen,formula_Pr4Pd4O11_relaxed.cif,0.99988985,-1.5289189636718278e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr4Pd4O11_relaxed.cif,-2.430545,Pr4Pd4O11,3.0,2.0261449005179113
DiffCSP-gen,formula_Pr(HO)3_relaxed.cif,0.99865174,-1.991262354727016,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr(HO)3_relaxed.cif,-2.2957206,Pr(HO)3,2.142857142857143,2.7994168488950613
DiffCSP-gen,formula_PrCu2Si_relaxed.cif,-0.00048474222,-1.311603574074344e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCu2Si_relaxed.cif,-0.4672817,PrCu2Si,6.5,0.8660254037844386
DiffCSP-gen,formula_RbH10O9_relaxed.cif,0.9989513,-1.986187885546388,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbH10O9_relaxed.cif,-1.2041421,RbH10O9,1.45,0.9205976319760983
DiffCSP-gen,formula_PtAu_relaxed.cif,-0.00022342056,-6.205184320038244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PtAu_relaxed.cif,-0.0514832,PtAu,12.0,0.0
DiffCSP-gen,formula_Nd4MnAlZn4Si5_relaxed.cif,-0.0007104948,-1.0647228895440024,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4MnAlZn4Si5_relaxed.cif,-0.55272496,Nd4MnAlZn4Si5,5.0,2.6076809620810595
DiffCSP-gen,formula_PrDy3Bi11_relaxed.cif,-0.0014569536,-0.0069393289739749,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrDy3Bi11_relaxed.cif,-0.4558249,PrDy3Bi11,7.6,1.7048949136725897
DiffCSP-gen,formula_Pr3Cu8Te_relaxed.cif,0.0002532676,-0.008698169601127,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Cu8Te_relaxed.cif,-0.38303316,Pr3Cu8Te,5.166666666666667,2.034425935955617
DiffCSP-gen,formula_Pr3Ge4_relaxed.cif,-0.0006056763,-9.186354428243553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Ge4_relaxed.cif,-0.8190334,Pr3Ge4,4.571428571428571,2.4411439272335804
DiffCSP-gen,formula_PrZn2Cd_relaxed.cif,-0.0015297979,-1.1239129065778645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrZn2Cd_relaxed.cif,-0.33183566,PrZn2Cd,8.0,0.0
DiffCSP-gen,formula_NdSc5O12_relaxed.cif,1.0007086,-0.0959551576813334,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSc5O12_relaxed.cif,-3.1228344,NdSc5O12,3.388888888888889,1.6712898840545913
DiffCSP-gen,formula_PH6_relaxed.cif,1.0005487,-0.3232275957091272,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH6_relaxed.cif,-0.09139776,PH6,1.4285714285714286,1.1157499537009508
DiffCSP-gen,formula_Rb2Al2Zn(TcO5)2_relaxed.cif,-0.00038654357,-1.0230281920784037,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Al2Zn(TcO5)2_relaxed.cif,-2.3340857,Rb2Al2Zn(TcO5)2,3.235294117647059,2.288832524511026
DiffCSP-gen,formula_PH5SClO11_relaxed.cif,0.9998975,-0.5158081225306173,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH5SClO11_relaxed.cif,-1.5126767,PH5SClO11,1.5263157894736843,0.8187552203212656
DiffCSP-gen,formula_Rb3SmCl6_relaxed.cif,1.0001894,-1.1035147368281356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3SmCl6_relaxed.cif,-2.519239,Rb3SmCl6,3.0,2.449489742783178
DiffCSP-gen,formula_PmNd2Er4Mg_relaxed.cif,-0.00049591064,-0.4665290170370079,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNd2Er4Mg_relaxed.cif,0.013661593,PmNd2Er4Mg,12.0,0.0
DiffCSP-gen,formula_PH6ClO2_relaxed.cif,1.0018251,-1.7601509945778813,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH6ClO2_relaxed.cif,-0.9832425,PH6ClO2,1.35,0.9096702699330126
DiffCSP-gen,formula_P16Cl3O_relaxed.cif,0.9992434,-0.7622149570423976,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P16Cl3O_relaxed.cif,-0.08049424,P16Cl3O,2.3,0.8426149773176358
DiffCSP-gen,formula_Ni(GePd3)2_relaxed.cif,0.00022552162,-1.5139624054000234,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni(GePd3)2_relaxed.cif,-0.37489426,Ni(GePd3)2,6.666666666666667,2.0
DiffCSP-gen,formula_RbCu4F12_relaxed.cif,-9.1623515e-05,-0.0464201963473145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCu4F12_relaxed.cif,-1.9257168,RbCu4F12,2.2941176470588234,1.3179621472004752
DiffCSP-gen,formula_PaTi2FeRh4_relaxed.cif,-0.0011813007,-0.2876629778187057,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaTi2FeRh4_relaxed.cif,-0.72744036,PaTi2FeRh4,7.75,2.537222891273055
DiffCSP-gen,formula_P2S9Br_relaxed.cif,1.002195,-0.9227792237520874,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P2S9Br_relaxed.cif,-0.5617746,P2S9Br,1.3333333333333333,0.6236095644623235
DiffCSP-gen,formula_RbHO2_relaxed.cif,0.99834704,-0.5299712237540778,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbHO2_relaxed.cif,-1.3141527,RbHO2,2.6875,2.8878787630369804
DiffCSP-gen,formula_NdAlSn_relaxed.cif,0.0010834746,-0.0824175304931638,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAlSn_relaxed.cif,-0.56085455,NdAlSn,10.0,1.4142135623730951
DiffCSP-gen,formula_P3HO10_relaxed.cif,1.0025437,-0.3444712901376251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3HO10_relaxed.cif,-1.995755,P3HO10,1.8571428571428572,1.1866605518454392
DiffCSP-gen,formula_Ni5BiSe8_relaxed.cif,-0.0014422387,-1.1466326255147393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni5BiSe8_relaxed.cif,-0.5439326,Ni5BiSe8,4.142857142857143,1.2453996981544782
DiffCSP-gen,formula_PmY2Tl_relaxed.cif,0.00016392767,-4.708419624481041e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmY2Tl_relaxed.cif,-0.22798483,PmY2Tl,12.0,0.0
DiffCSP-gen,formula_Pr3SnC_relaxed.cif,-0.00063981116,-1.0191468862615667e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3SnC_relaxed.cif,-0.43948802,Pr3SnC,4.8,3.919183588453085
DiffCSP-gen,formula_NpTaAlSi4Ni_relaxed.cif,1.3485551e-05,-0.0336929426701686,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpTaAlSi4Ni_relaxed.cif,-0.4347833,NpTaAlSi4Ni,6.75,2.9895651857753496
DiffCSP-gen,formula_NdYLuIn_relaxed.cif,0.00016858801,-7.61118023747892e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdYLuIn_relaxed.cif,-0.27666512,NdYLuIn,7.25,3.766629793329841
DiffCSP-gen,formula_NdVO3_relaxed.cif,0.99855566,-3.204861381586211,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdVO3_relaxed.cif,-3.1968884,NdVO3,3.6,1.9595917942265426
DiffCSP-gen,formula_PrHfFe4_relaxed.cif,-0.0018522516,-5.6485959994249104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrHfFe4_relaxed.cif,-0.013563037,PrHfFe4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_NdCuGe3_relaxed.cif,-0.00025821477,-0.3515031067186585,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCuGe3_relaxed.cif,-0.4636516,NdCuGe3,6.0,3.7416573867739413
DiffCSP-gen,formula_Rb2NaGaCl6_relaxed.cif,0.99757254,-0.6707314322691031,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaGaCl6_relaxed.cif,-1.9982553,Rb2NaGaCl6,4.2,4.354308211415448
DiffCSP-gen,formula_PrUPt2_relaxed.cif,-0.0013803579,-0.6056306922079564,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrUPt2_relaxed.cif,-0.8756937,PrUPt2,6.5,0.5
DiffCSP-gen,formula_NdTmZr3Ga7Si_relaxed.cif,0.0004495345,-0.0422437482119049,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdTmZr3Ga7Si_relaxed.cif,-0.6535851,NdTmZr3Ga7Si,4.923076923076923,2.6153846153846154
DiffCSP-gen,formula_PrCoSn2_relaxed.cif,0.00069220364,-0.6771350071668251,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCoSn2_relaxed.cif,-0.53267837,PrCoSn2,5.5,4.55521678957215
DiffCSP-gen,formula_Rb2LiGa3(H2O5)2_relaxed.cif,0.9991157,-0.0862405171444138,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2LiGa3(H2O5)2_relaxed.cif,-1.8012495,Rb2LiGa3(H2O5)2,2.45,1.8020821290940099
DiffCSP-gen,formula_Rb(CoSe)2_relaxed.cif,-0.00021842122,-1.442562314988288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb(CoSe)2_relaxed.cif,-0.51463234,Rb(CoSe)2,4.8,1.6000000000000003
DiffCSP-gen,formula_PmNdAu2_relaxed.cif,-3.8288534e-05,-0.2746122730235826,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNdAu2_relaxed.cif,-0.7906016,PmNdAu2,8.0,0.0
DiffCSP-gen,formula_Rb2LaBiCl6_relaxed.cif,1.001081,-0.1885548063478712,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2LaBiCl6_relaxed.cif,-2.222273,Rb2LaBiCl6,3.0,1.7888543819998317
DiffCSP-gen,formula_PmNiBr_relaxed.cif,0.0008386634,-1.7092808937846593,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmNiBr_relaxed.cif,-1.182806,PmNiBr,1.6666666666666667,0.9428090415820634
DiffCSP-gen,formula_Pm2MgIn_relaxed.cif,-0.0002211295,-8.47521100057288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2MgIn_relaxed.cif,-0.31305578,Pm2MgIn,8.0,0.0
DiffCSP-gen,formula_Pr2MgGa2_relaxed.cif,-0.00085675344,-7.455588355324998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2MgGa2_relaxed.cif,-0.53787696,Pr2MgGa2,3.6,2.244994432064365
DiffCSP-gen,formula_Rb4ZnTe2O7_relaxed.cif,0.99917555,-0.320542819463235,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4ZnTe2O7_relaxed.cif,-1.78669,Rb4ZnTe2O7,2.5714285714285716,1.2936264483053452
DiffCSP-gen,formula_P5O11_relaxed.cif,1.00203,-2.066581813781079,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P5O11_relaxed.cif,-2.448648,P5O11,1.9375,0.8267972847076845
DiffCSP-gen,formula_NiSn6_relaxed.cif,0.0007491559,-0.964602442282741,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiSn6_relaxed.cif,-0.039042994,NiSn6,3.7142857142857144,3.4106675389466634
DiffCSP-gen,formula_PaCl4_relaxed.cif,0.9986924,-9.689429070101073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaCl4_relaxed.cif,-2.3989673,PaCl4,3.2,2.4
DiffCSP-gen,formula_PrRuO3_relaxed.cif,0.00014315173,-2.549479486472113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrRuO3_relaxed.cif,-2.5467875,PrRuO3,3.6,1.9595917942265426
DiffCSP-gen,formula_NiF2_relaxed.cif,1.0011045,-1.2697742274330493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiF2_relaxed.cif,-2.0911539,NiF2,4.0,1.4142135623730951
DiffCSP-gen,formula_NpAs_relaxed.cif,-0.0015287474,-8.037181407227192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpAs_relaxed.cif,-0.6079582,NpAs,6.0,0.0
DiffCSP-gen,formula_PaAl6Fe_relaxed.cif,0.00088243186,-0.8752582723751532,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaAl6Fe_relaxed.cif,-0.21337056,PaAl6Fe,7.25,2.9047375096555625
DiffCSP-gen,formula_Rb2Ni5Cl9_relaxed.cif,1.0036954,-0.0579122763871501,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Ni5Cl9_relaxed.cif,-1.2623005,Rb2Ni5Cl9,3.5625,1.4986973510352248
DiffCSP-gen,formula_PtI3_relaxed.cif,0.99812305,-0.2440230637244537,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PtI3_relaxed.cif,-0.2649194,PtI3,2.5,1.5
DiffCSP-gen,formula_Rb2InTe_relaxed.cif,0.9914973,-0.7664953161094661,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2InTe_relaxed.cif,-0.7818383,Rb2InTe,6.0,3.082207001484488
DiffCSP-gen,formula_Rb3Mn2Cl8O_relaxed.cif,0.9996927,-0.2601545968710266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Mn2Cl8O_relaxed.cif,-1.8556871,Rb3Mn2Cl8O,2.642857142857143,2.4085307571553383
DiffCSP-gen,formula_Pr2Al3Ga_relaxed.cif,-0.0012532696,-1.2325861864576264e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Al3Ga_relaxed.cif,-0.53042966,Pr2Al3Ga,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Rb7YI10_relaxed.cif,0.99929476,-0.223086169473929,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb7YI10_relaxed.cif,-1.6662517,Rb7YI10,4.055555555555555,2.344549760667688
DiffCSP-gen,formula_PmAu_relaxed.cif,-0.00038624927,-0.3151965218769884,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmAu_relaxed.cif,-0.798704,PmAu,8.0,0.0
DiffCSP-gen,formula_NdGePd_relaxed.cif,0.00025258958,-1.1983854481920514e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGePd_relaxed.cif,-0.9339129,NdGePd,6.0,4.242640687119285
DiffCSP-gen,formula_Rb2ScBrCl6_relaxed.cif,0.99998415,-0.6672448735221662,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2ScBrCl6_relaxed.cif,-2.1006038,Rb2ScBrCl6,2.4,1.624807680927192
DiffCSP-gen,formula_PPbO4_relaxed.cif,1.0047765,-4.119739727338469,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PPbO4_relaxed.cif,-2.1773937,PPbO4,2.0555555555555554,1.4326441064697364
DiffCSP-gen,formula_PrCdIn_relaxed.cif,-0.00071014836,-0.0326940978065061,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCdIn_relaxed.cif,-0.44325283,PrCdIn,4.666666666666667,0.9428090415820634
DiffCSP-gen,formula_Rb2Sn_relaxed.cif,0.0029910803,-7.745833361053745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Sn_relaxed.cif,0.06811036,Rb2Sn,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_NdMg2Ag_relaxed.cif,-2.5458634e-05,-0.5900726847206141,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMg2Ag_relaxed.cif,-0.14893809,NdMg2Ag,8.0,0.0
DiffCSP-gen,formula_Rb2NaSmCl6_relaxed.cif,1.0004773,-0.4320397278915418,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaSmCl6_relaxed.cif,-2.4959657,Rb2NaSmCl6,3.6,1.9595917942265426
DiffCSP-gen,formula_PrTiN2_relaxed.cif,1.0055795,-3.4568158272124414,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTiN2_relaxed.cif,-1.3893529,PrTiN2,2.75,1.7853571071357126
DiffCSP-gen,formula_PtSe2_relaxed.cif,-0.0007888153,-1.289673365794959,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PtSe2_relaxed.cif,-0.22850987,PtSe2,5.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Pm2HoTm_relaxed.cif,-0.000513643,-0.7188600300289465,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2HoTm_relaxed.cif,0.017735258,Pm2HoTm,12.0,0.0
DiffCSP-gen,formula_Rb3Ba2Te13_relaxed.cif,0.99851966,-0.2446106106978808,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Ba2Te13_relaxed.cif,-0.87275803,Rb3Ba2Te13,3.388888888888889,3.1471131196152324
DiffCSP-gen,formula_Rb2Ti(PO4)2_relaxed.cif,1.00008,-0.1349791550347935,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Ti(PO4)2_relaxed.cif,-2.913477,Rb2Ti(PO4)2,2.6923076923076925,2.266295363485575
DiffCSP-gen,formula_Ni2AsS3_relaxed.cif,-0.0013108477,-0.0580565745808885,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni2AsS3_relaxed.cif,-0.6163604,Ni2AsS3,3.6666666666666665,2.0548046676563256
DiffCSP-gen,formula_Rb6GeSb4Au_relaxed.cif,0.99630165,-1.115500210747936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb6GeSb4Au_relaxed.cif,-0.44005316,Rb6GeSb4Au,3.75,2.7726341266023544
DiffCSP-gen,formula_Nd7CoI12_relaxed.cif,1.0035787,-5.290114706481927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd7CoI12_relaxed.cif,-1.4758646,Nd7CoI12,2.5,1.4317821063276353
DiffCSP-gen,formula_P2H5O11_relaxed.cif,1.0001774,-0.3688439358848188,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P2H5O11_relaxed.cif,-1.5092293,P2H5O11,1.6666666666666667,0.9999999999999999
DiffCSP-gen,formula_PmGa_relaxed.cif,-0.0006292723,-8.209189765095063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmGa_relaxed.cif,-0.5777156,PmGa,8.0,0.0
DiffCSP-gen,formula_PrLu3_relaxed.cif,-0.00059523806,-0.3104605946479101,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrLu3_relaxed.cif,0.009384498,PrLu3,12.0,0.0
DiffCSP-gen,formula_PH4O7_relaxed.cif,0.9962486,-2.0448947952415586,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH4O7_relaxed.cif,-1.4408941,PH4O7,1.75,1.0897247358851685
DiffCSP-gen,formula_NdEuEr2In2Sb3Pb7_relaxed.cif,-0.00020528957,-0.0143009235934441,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdEuEr2In2Sb3Pb7_relaxed.cif,-0.40897882,NdEuEr2In2Sb3Pb7,8.375,1.6909686573085854
DiffCSP-gen,formula_Pr3MnCoSb2_relaxed.cif,-0.001118321,-3.44938328164954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3MnCoSb2_relaxed.cif,-0.65896,Pr3MnCoSb2,4.714285714285714,1.979486637221574
DiffCSP-gen,formula_Rb4Br5_relaxed.cif,0.9977969,-1.0893966838700937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4Br5_relaxed.cif,-1.8270375,Rb4Br5,5.333333333333333,0.6666666666666666
DiffCSP-gen,formula_RbErS2_relaxed.cif,0.99961805,-4.1611645351580114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbErS2_relaxed.cif,-2.153613,RbErS2,4.5,1.5
DiffCSP-gen,formula_RbLaSn3I11_relaxed.cif,0.99981546,-0.6049222536652137,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbLaSn3I11_relaxed.cif,-1.1444689,RbLaSn3I11,2.125,1.3169567191065923
DiffCSP-gen,formula_RbBaN3_relaxed.cif,0.9998573,-0.5115446807085355,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbBaN3_relaxed.cif,-0.17047761,RbBaN3,3.6,2.8000000000000003
DiffCSP-gen,formula_Rb4O3_relaxed.cif,-0.0024324022,-9.872122418531697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4O3_relaxed.cif,-1.0232769,Rb4O3,4.571428571428571,0.7284313590846836
DiffCSP-gen,formula_PrZrNi2_relaxed.cif,-0.00028206408,-2.662218715054718,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrZrNi2_relaxed.cif,-0.26935756,PrZrNi2,5.75,1.299038105676658
DiffCSP-gen,formula_RbEuCl3_relaxed.cif,0.99890995,-1.4581913312977053,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbEuCl3_relaxed.cif,-2.5866122,RbEuCl3,4.8,3.919183588453085
DiffCSP-gen,formula_NdSmCdSn_relaxed.cif,-8.0857426e-05,-5.858859916257685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSmCdSn_relaxed.cif,-0.5711524,NdSmCdSn,8.0,0.0
DiffCSP-gen,formula_Rb2AgIrF6_relaxed.cif,0.9986446,-0.6040842796387274,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AgIrF6_relaxed.cif,-2.1945145,Rb2AgIrF6,3.0,2.449489742783178
DiffCSP-gen,formula_Pr2Tm2CoSe7_relaxed.cif,-0.0039714463,-0.0459528099306571,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Tm2CoSe7_relaxed.cif,-1.7793857,Pr2Tm2CoSe7,3.75,1.7380544678845176
DiffCSP-gen,formula_PtBr2_relaxed.cif,0.9977975,-0.9580269410631588,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PtBr2_relaxed.cif,-0.40675908,PtBr2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_Pr2Sb5_relaxed.cif,-0.0014259592,-0.111693818376973,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Sb5_relaxed.cif,-0.8221798,Pr2Sb5,6.857142857142857,1.4568627181693672
DiffCSP-gen,formula_Pd2CS_relaxed.cif,-0.00018293038,-0.2871417971579899,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd2CS_relaxed.cif,0.2611094,Pd2CS,3.5,1.118033988749895
DiffCSP-gen,formula_Rb2TlInI6_relaxed.cif,0.9977373,-0.406499736415973,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2TlInI6_relaxed.cif,-1.0636133,Rb2TlInI6,2.6,2.0591260281974
DiffCSP-gen,formula_Rb2AlFe(PO4)2_relaxed.cif,0.9990972,-1.284396353571028,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AlFe(PO4)2_relaxed.cif,-2.6913002,Rb2AlFe(PO4)2,2.7142857142857144,2.084931359903775
DiffCSP-gen,formula_Rb2NaO_relaxed.cif,-0.0001282394,-0.2750436102910133,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaO_relaxed.cif,-0.94174206,Rb2NaO,2.0,0.0
DiffCSP-gen,formula_Rb2TbScH6_relaxed.cif,0.99827445,-2.535158373462621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2TbScH6_relaxed.cif,-0.3868646,Rb2TbScH6,4.8,3.919183588453085
DiffCSP-gen,formula_PrTl_relaxed.cif,-0.0004608035,-6.749473238870648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTl_relaxed.cif,-0.38545287,PrTl,12.0,0.0
DiffCSP-gen,formula_NpGa2Pd4Pt_relaxed.cif,0.0003336221,-0.2438572624317795,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpGa2Pd4Pt_relaxed.cif,-0.5763323,NpGa2Pd4Pt,7.0,3.3166247903554
DiffCSP-gen,formula_Pr2Mg2SiPt2_relaxed.cif,-0.00027884915,-0.6061197324054851,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Mg2SiPt2_relaxed.cif,-0.8497274,Pr2Mg2SiPt2,3.0,1.6035674514745464
DiffCSP-gen,formula_PmThCuPt_relaxed.cif,-0.00078348815,-0.6840361713307758,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmThCuPt_relaxed.cif,-0.6559801,PmThCuPt,8.0,0.0
DiffCSP-gen,formula_Pm2InPb_relaxed.cif,0.000507731,-6.586714243450392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2InPb_relaxed.cif,-0.50310993,Pm2InPb,12.0,0.0
DiffCSP-gen,formula_Rb9Hg2_relaxed.cif,-0.0021307245,-0.5993553997367854,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb9Hg2_relaxed.cif,-0.08650569,Rb9Hg2,4.363636363636363,4.006193552096492
DiffCSP-gen,formula_PrBi7S12_relaxed.cif,1.0003842,-0.3156730590299846,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrBi7S12_relaxed.cif,-0.884199,PrBi7S12,3.55,1.2031209415515964
DiffCSP-gen,formula_Rb(VS2)2_relaxed.cif,0.0012660474,-0.4289518503896106,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb(VS2)2_relaxed.cif,-1.3721983,Rb(VS2)2,4.214285714285714,1.6115020246683538
DiffCSP-gen,formula_Nd9Co4Sb7_relaxed.cif,-0.00022832677,-9.23279871224455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd9Co4Sb7_relaxed.cif,-0.8571397,Nd9Co4Sb7,3.35,2.2643983748448506
DiffCSP-gen,formula_RbAl6O11_relaxed.cif,0.9989213,-0.1012607147246931,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAl6O11_relaxed.cif,-2.8259811,RbAl6O11,3.1666666666666665,1.118033988749895
DiffCSP-gen,formula_Rb3SiH6SeO9_relaxed.cif,1.0002956,-2.318033282318685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3SiH6SeO9_relaxed.cif,-1.8487917,Rb3SiH6SeO9,1.95,1.3955285736952865
DiffCSP-gen,formula_NdGaPt_relaxed.cif,0.00026370957,-8.901464042358938e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGaPt_relaxed.cif,-1.0258505,NdGaPt,6.333333333333333,1.8856180831641267
DiffCSP-gen,formula_Rb2NaGdBr6_relaxed.cif,0.9988799,-0.9371253504072312,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaGdBr6_relaxed.cif,-2.11743,Rb2NaGdBr6,4.8,3.919183588453085
DiffCSP-gen,formula_RbCoNiSe2_relaxed.cif,-4.760921e-05,-0.1900275619047162,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCoNiSe2_relaxed.cif,-0.5528604,RbCoNiSe2,4.8,1.6000000000000003
DiffCSP-gen,formula_PrPbAu_relaxed.cif,-0.00022644922,-0.014365072072055,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrPbAu_relaxed.cif,-0.66664135,PrPbAu,5.666666666666667,1.247219128924647
DiffCSP-gen,formula_NdAlGe2Pd_relaxed.cif,0.0007112846,-0.0621732838283397,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAlGe2Pd_relaxed.cif,-0.7296572,NdAlGe2Pd,6.4,1.8547236990991407
DiffCSP-gen,formula_NdTm2Al9_relaxed.cif,0.0007438734,-0.0447124416754758,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdTm2Al9_relaxed.cif,-0.40660858,NdTm2Al9,6.166666666666667,2.8819360776317637
DiffCSP-gen,formula_Nd4As3_relaxed.cif,-0.0009777844,-7.44282055126422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4As3_relaxed.cif,-1.3032962,Nd4As3,6.0,0.9258200997725514
DiffCSP-gen,formula_RbEu2O3_relaxed.cif,-0.0018961243,-1.542626731870576e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbEu2O3_relaxed.cif,-2.775072,RbEu2O3,4.0,1.0
DiffCSP-gen,formula_PtBr4_relaxed.cif,-0.00071275234,-0.0695175353686135,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PtBr4_relaxed.cif,-0.46259955,PtBr4,2.4,1.8547236990991405
DiffCSP-gen,formula_PrHo7S12_relaxed.cif,1.0002718,-0.3607345623624802,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrHo7S12_relaxed.cif,-2.3479824,PrHo7S12,4.7,1.0535653752852738
DiffCSP-gen,formula_PH4NO3_relaxed.cif,0.9995264,-2.2119455827876857,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PH4NO3_relaxed.cif,-1.5239809,PH4NO3,1.7777777777777777,1.0304020550550783
DiffCSP-gen,formula_Nd4(GaSb)7_relaxed.cif,0.00022645667,-0.0165938760365156,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4(GaSb)7_relaxed.cif,-0.61125445,Nd4(GaSb)7,4.277777777777778,2.4676924793903123
DiffCSP-gen,formula_P3S17_relaxed.cif,1.0027617,-0.2124885046535951,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3S17_relaxed.cif,-0.48396245,P3S17,1.5,0.5916079783099616
DiffCSP-gen,formula_PrZn2_relaxed.cif,-0.002252955,-2.9283987695436124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrZn2_relaxed.cif,-0.37660336,PrZn2,6.666666666666667,3.7712361663282534
DiffCSP-gen,formula_Rb2AlTlBr6_relaxed.cif,0.99867415,-7.355172441056211e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AlTlBr6_relaxed.cif,-1.7332784,Rb2AlTlBr6,3.0,2.449489742783178
DiffCSP-gen,formula_NdMgSe_relaxed.cif,-0.0009616427,-2.5451299637561604,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMgSe_relaxed.cif,-1.3240988,NdMgSe,3.6666666666666665,1.8856180831641267
DiffCSP-gen,formula_Rb2Al2H5O9_relaxed.cif,1.000325,-0.4700831876774782,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Al2H5O9_relaxed.cif,-1.9201621,Rb2Al2H5O9,2.4444444444444446,2.543449587168799
DiffCSP-gen,formula_Pr(AlSi)2_relaxed.cif,-0.0001145564,-1.1896617019303529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr(AlSi)2_relaxed.cif,-0.39836645,Pr(AlSi)2,5.2,1.469693845669907
DiffCSP-gen,formula_PrIn5Ni_relaxed.cif,-0.0012680478,-0.5211323058201779,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrIn5Ni_relaxed.cif,-0.3011563,PrIn5Ni,5.142857142857143,3.6027200608338545
DiffCSP-gen,formula_Rb2NaAlBr6_relaxed.cif,0.9971746,-0.6731058339093927,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaAlBr6_relaxed.cif,-1.8597577,Rb2NaAlBr6,4.2,4.354308211415448
DiffCSP-gen,formula_Pm2PdRu_relaxed.cif,-0.0007494278,-5.256526212576723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2PdRu_relaxed.cif,-0.48480013,Pm2PdRu,8.0,0.0
DiffCSP-gen,formula_Pr4ZnGa3Ni3Pd5_relaxed.cif,-0.0008720383,-0.0329797605215261,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr4ZnGa3Ni3Pd5_relaxed.cif,-0.6740129,Pr4ZnGa3Ni3Pd5,5.375,1.6153559979150107
DiffCSP-gen,formula_NdMoCl2O3_relaxed.cif,0.9990094,-0.1614118855878877,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMoCl2O3_relaxed.cif,-2.5712965,NdMoCl2O3,3.0,2.7774602993176543
DiffCSP-gen,formula_PrHg_relaxed.cif,-0.0012493134,-7.028921663592296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrHg_relaxed.cif,-0.4549265,PrHg,8.0,0.0
DiffCSP-gen,formula_Rb2NaZrF6_relaxed.cif,0.0007726811,-1.150969887193266,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaZrF6_relaxed.cif,-3.453736,Rb2NaZrF6,4.8,3.919183588453085
DiffCSP-gen,formula_PdAu3_relaxed.cif,0.00048241764,-5.3568667315620224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PdAu3_relaxed.cif,-0.05768341,PdAu3,12.0,0.0
DiffCSP-gen,formula_Pr(MgSn)2_relaxed.cif,-0.0006185174,-0.3208978997904895,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr(MgSn)2_relaxed.cif,-0.3927847,Pr(MgSn)2,6.0,3.03315017762062
DiffCSP-gen,formula_PrSbSe2_relaxed.cif,0.0013625473,-0.4975913592378591,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrSbSe2_relaxed.cif,-1.2036724,PrSbSe2,4.5,0.5
DiffCSP-gen,formula_Ni2O3_relaxed.cif,-0.0010397136,-2.1105922802675482e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni2O3_relaxed.cif,-0.6038129,Ni2O3,4.4,1.0198039027185568
DiffCSP-gen,formula_P3Se2_relaxed.cif,1.0005131,-0.0251672104541381,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3Se2_relaxed.cif,0.3886983,P3Se2,2.3,0.714142842854285
DiffCSP-gen,formula_Pd2I3_relaxed.cif,0.0034594275,-0.1242662986449145,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd2I3_relaxed.cif,-0.22880709,Pd2I3,3.5,1.118033988749895
DiffCSP-gen,formula_Ni7O8_relaxed.cif,0.0009661466,-3.379108358879737,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni7O8_relaxed.cif,-0.76390207,Ni7O8,4.866666666666666,1.2578641509408806
DiffCSP-gen,formula_PrHBr_relaxed.cif,0.9984486,-0.3002155007946983,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrHBr_relaxed.cif,-1.4791759,PrHBr,4.0,0.0
DiffCSP-gen,formula_NdGa2_relaxed.cif,-0.00011643395,-9.973278627772649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGa2_relaxed.cif,-0.65040666,NdGa2,6.0,4.242640687119285
DiffCSP-gen,formula_Rb2PrTmCl6_relaxed.cif,0.9995562,-0.2803215700151238,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2PrTmCl6_relaxed.cif,-2.4159214,Rb2PrTmCl6,4.8,3.919183588453085
DiffCSP-gen,formula_Pr3Sb(PPd5)2_relaxed.cif,-0.000487037,-0.1339196551997687,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3Sb(PPd5)2_relaxed.cif,-0.7856935,Pr3Sb(PPd5)2,5.5625,3.334830392988525
DiffCSP-gen,formula_Pr2Mn3H2AuO10_relaxed.cif,0.99933016,-0.0717514025775245,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Mn3H2AuO10_relaxed.cif,-2.1375442,Pr2Mn3H2AuO10,2.5,1.5
DiffCSP-gen,formula_RbAl3(CuO3)4_relaxed.cif,0.0023638457,-0.036765714970729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAl3(CuO3)4_relaxed.cif,-1.7263831,RbAl3(CuO3)4,3.2,1.2083045973594573
DiffCSP-gen,formula_NdSn3(PbS3)2_relaxed.cif,0.9983007,-1.7626414205653804,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSn3(PbS3)2_relaxed.cif,-1.1198516,NdSn3(PbS3)2,3.9166666666666665,1.3819269959814167
DiffCSP-gen,formula_NdMnCu4AgSe8_relaxed.cif,0.00022134557,-0.1476388392212954,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMnCu4AgSe8_relaxed.cif,-0.6057925,NdMnCu4AgSe8,3.933333333333333,1.1234866364235148
DiffCSP-gen,formula_PrNdF4_relaxed.cif,1.0008867,-1.2782068786263872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrNdF4_relaxed.cif,-3.8712635,PrNdF4,8.0,0.0
DiffCSP-gen,formula_Rb2AgHgBr6_relaxed.cif,-0.002394624,-6.7491980406772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AgHgBr6_relaxed.cif,-1.2430874,Rb2AgHgBr6,2.6,2.374868417407584
DiffCSP-gen,formula_Pr2TlIn3_relaxed.cif,0.0001459606,-0.8587638064128933,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2TlIn3_relaxed.cif,-0.46453837,Pr2TlIn3,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_Pr5Mg_relaxed.cif,-0.0008522235,-0.0070420098836041,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr5Mg_relaxed.cif,0.0012637675,Pr5Mg,12.0,0.0
DiffCSP-gen,formula_Nd4Al4C5_relaxed.cif,0.0013544783,-1.842803005608015,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Nd4Al4C5_relaxed.cif,-0.35178232,Nd4Al4C5,2.6923076923076925,1.4876215081395165
DiffCSP-gen,formula_Pr7RhBr10_relaxed.cif,0.99805105,-0.0178526664636729,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr7RhBr10_relaxed.cif,-1.8130734,Pr7RhBr10,3.7777777777777777,1.2717247935843996
DiffCSP-gen,formula_Rb2YAgI6_relaxed.cif,1.000337,-0.1951442665466261,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2YAgI6_relaxed.cif,-1.4071019,Rb2YAgI6,3.4,1.9595917942265426
DiffCSP-gen,formula_Ni3BCl6_relaxed.cif,1.0023097,-0.1488444718079449,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Ni3BCl6_relaxed.cif,-1.0652233,Ni3BCl6,2.4,1.2
DiffCSP-gen,formula_PrBi19_relaxed.cif,0.0011852272,-0.2878461628293226,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrBi19_relaxed.cif,-0.10745336,PrBi19,4.6,2.154065922853802
DiffCSP-gen,formula_Pr2Si4Ni_relaxed.cif,0.0007408038,-0.0830089580572669,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Si4Ni_relaxed.cif,-0.71055686,Pr2Si4Ni,5.0,1.7728105208558367
DiffCSP-gen,formula_PrTmSeS_relaxed.cif,0.0006894469,-0.0603867393960732,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTmSeS_relaxed.cif,-2.1326392,PrTmSeS,6.0,0.0
DiffCSP-gen,formula_Pm2OsRh_relaxed.cif,-0.0011980049,-6.367995799828194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2OsRh_relaxed.cif,-0.39414436,Pm2OsRh,8.0,0.0
DiffCSP-gen,formula_PaBiO4_relaxed.cif,0.99586964,-0.6704328744365633,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaBiO4_relaxed.cif,-3.060609,PaBiO4,5.333333333333333,1.885618083164127
DiffCSP-gen,formula_Pr3NbIn12_relaxed.cif,-9.000301e-06,-0.37005320130981,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3NbIn12_relaxed.cif,-0.31762254,Pr3NbIn12,7.5,2.345207879911715
DiffCSP-gen,formula_Rb2LaTiTlCl12_relaxed.cif,1.0004042,-0.8864823556639643,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2LaTiTlCl12_relaxed.cif,-2.0812376,Rb2LaTiTlCl12,2.0,1.7822655773580136
DiffCSP-gen,formula_PdI2_relaxed.cif,0.99948025,-0.0286316038686315,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PdI2_relaxed.cif,-0.23126441,PdI2,2.6666666666666665,0.9428090415820634
DiffCSP-gen,formula_PmSmMgSc_relaxed.cif,-0.0006006099,-3.897594192885826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmSmMgSc_relaxed.cif,0.011935234,PmSmMgSc,8.0,0.0
DiffCSP-gen,formula_P3H5O12_relaxed.cif,1.0001171,-0.8222357595118446,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P3H5O12_relaxed.cif,-1.807057,P3H5O12,1.85,1.107925990308017
DiffCSP-gen,formula_Pr2Br3O2_relaxed.cif,1.0005962,-0.6521159192702164,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Br3O2_relaxed.cif,-2.7875757,Pr2Br3O2,5.857142857142857,2.849991049037143
DiffCSP-gen,formula_Rb2MnCl5_relaxed.cif,1.0017705,-0.2226278252243685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2MnCl5_relaxed.cif,-1.9158682,Rb2MnCl5,3.75,3.832427429188973
DiffCSP-gen,formula_PmSmZn2_relaxed.cif,-0.0010890663,-5.5091369527289566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmSmZn2_relaxed.cif,-0.30216146,PmSmZn2,8.0,0.0
DiffCSP-gen,formula_PmMgCdIn_relaxed.cif,-0.00049611554,-1.804428301874872,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmMgCdIn_relaxed.cif,-0.31924707,PmMgCdIn,8.0,0.0
DiffCSP-gen,formula_Rb3Cu4As5_relaxed.cif,1.0001792,-0.0567483319935762,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3Cu4As5_relaxed.cif,-0.29026875,Rb3Cu4As5,4.833333333333333,2.3392781412697
DiffCSP-gen,formula_PrCu2AgHgAs5O2_relaxed.cif,-0.0005307123,-2.549156171423065,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCu2AgHgAs5O2_relaxed.cif,-0.63987726,PrCu2AgHgAs5O2,3.0833333333333335,1.3819269959814164
DiffCSP-gen,formula_RbCO3_relaxed.cif,0.99460256,-0.8847878097654228,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbCO3_relaxed.cif,-1.821373,RbCO3,2.4,1.9595917942265424
DiffCSP-gen,formula_Pm2InBi_relaxed.cif,-0.00062346086,-0.265111531329645,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm2InBi_relaxed.cif,-0.6746007,Pm2InBi,12.0,0.0
DiffCSP-gen,formula_Rb3YbCl6_relaxed.cif,0.9957298,-0.1527180431199902,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3YbCl6_relaxed.cif,-2.3818548,Rb3YbCl6,3.0,2.449489742783178
DiffCSP-gen,formula_PrNdVFeSe6_relaxed.cif,0.9928951,-0.2733301661452492,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrNdVFeSe6_relaxed.cif,-1.2784865,PrNdVFeSe6,3.4,0.9165151389911681
DiffCSP-gen,formula_Rb2H8N2Cl3F_relaxed.cif,1.0005565,-0.8393979066785818,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2H8N2Cl3F_relaxed.cif,-1.1978525,Rb2H8N2Cl3F,2.0625,1.818954026356906
DiffCSP-gen,formula_PaInRh2_relaxed.cif,-0.0010463372,-0.2647230931290134,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PaInRh2_relaxed.cif,-0.67632186,PaInRh2,4.0,1.4142135623730951
DiffCSP-gen,formula_NiMo_relaxed.cif,-0.0004911721,-6.465139206669239e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiMo_relaxed.cif,-0.03831166,NiMo,12.0,0.0
DiffCSP-gen,formula_Rb2Nb2Br11_relaxed.cif,0.9984076,-0.0377242063332943,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Nb2Br11_relaxed.cif,-1.504505,Rb2Nb2Br11,1.7333333333333334,1.3888444437333105
DiffCSP-gen,formula_NdCu3Sn2_relaxed.cif,0.00037479773,-8.889963153927155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCu3Sn2_relaxed.cif,-0.31946898,NdCu3Sn2,4.5,1.9790570145063195
DiffCSP-gen,formula_Rb2Cu5ClO7_relaxed.cif,-0.0023117997,-0.5242886009252838,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Cu5ClO7_relaxed.cif,-1.0776238,Rb2Cu5ClO7,3.0,1.1547005383792515
DiffCSP-gen,formula_Rb2LiCuCl6_relaxed.cif,0.00034663826,-7.311164267839423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2LiCuCl6_relaxed.cif,-1.7425073,Rb2LiCuCl6,4.8,3.919183588453085
DiffCSP-gen,formula_RbEu_relaxed.cif,-0.0017303079,-0.3978924813919403,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbEu_relaxed.cif,0.19558072,RbEu,8.0,0.0
DiffCSP-gen,formula_Pr6(SiPd)5_relaxed.cif,0.00091221184,-0.0098411326800498,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr6(SiPd)5_relaxed.cif,-0.8379755,Pr6(SiPd)5,3.3125,1.2103072956898178
DiffCSP-gen,formula_NdAsPd_relaxed.cif,-0.0004960373,-5.8323971299676624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAsPd_relaxed.cif,-1.1692299,NdAsPd,6.0,4.242640687119285
DiffCSP-gen,formula_NdMg3_relaxed.cif,0.00063155964,-1.1040940797647161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMg3_relaxed.cif,-0.08831332,NdMg3,8.0,0.0
DiffCSP-gen,formula_Pm3(CuS4)2_relaxed.cif,1.0011894,-0.0345777188442043,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm3(CuS4)2_relaxed.cif,-1.5430169,Pm3(CuS4)2,2.5384615384615383,1.9851519847021446
DiffCSP-gen,formula_Rb2CrAuCl6_relaxed.cif,1.000533,-0.4270377121667147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2CrAuCl6_relaxed.cif,-1.6585484,Rb2CrAuCl6,4.2,4.354308211415448
DiffCSP-gen,formula_Rb3H10ClO6_relaxed.cif,0.9992565,-1.1994773932015734,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb3H10ClO6_relaxed.cif,-1.5434313,Rb3H10ClO6,2.35,2.9878922336657325
DiffCSP-gen,formula_NdSnPd_relaxed.cif,0.0003210008,-1.276196953995691,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdSnPd_relaxed.cif,-0.89111567,NdSnPd,6.0,4.242640687119285
DiffCSP-gen,formula_NdPd_relaxed.cif,-0.0004115738,-6.99116857850035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdPd_relaxed.cif,-0.8073213,NdPd,8.0,1.0
DiffCSP-gen,formula_Pr3DyGaNiSn6_relaxed.cif,0.0004584752,-0.8064029695867834,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr3DyGaNiSn6_relaxed.cif,-0.64747214,Pr3DyGaNiSn6,5.583333333333333,3.0402393911591163
DiffCSP-gen,formula_Rb4Sn2HgPd2Pb_relaxed.cif,0.00078886375,-0.703231413319273,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb4Sn2HgPd2Pb_relaxed.cif,-0.29222447,Rb4Sn2HgPd2Pb,3.6,2.4979991993593593
DiffCSP-gen,formula_NdHo2Sc_relaxed.cif,-0.0011173785,-1.171500522102349,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdHo2Sc_relaxed.cif,-0.009560555,NdHo2Sc,12.0,0.0
DiffCSP-gen,formula_NdEr4Sn7_relaxed.cif,0.0006246045,-0.1025657657195088,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdEr4Sn7_relaxed.cif,-0.6419262,NdEr4Sn7,6.833333333333333,1.2801909579781012
DiffCSP-gen,formula_Pd4F11_relaxed.cif,0.0031899922,-0.1505652799523515,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pd4F11_relaxed.cif,-1.616728,Pd4F11,2.933333333333333,1.6110727964792766
DiffCSP-gen,formula_Rb2SbF6_relaxed.cif,1.0017307,-0.0968094169512009,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2SbF6_relaxed.cif,-2.9244885,Rb2SbF6,2.4444444444444446,2.060804110110156
DiffCSP-gen,formula_Rb2AlTlI6_relaxed.cif,0.99827075,-0.1066659318190282,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AlTlI6_relaxed.cif,-1.078854,Rb2AlTlI6,3.0,2.449489742783178
DiffCSP-gen,formula_Pr2In2Fe2SiPd_relaxed.cif,-0.0006065853,-1.0518661338473452,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2In2Fe2SiPd_relaxed.cif,-0.46563393,Pr2In2Fe2SiPd,4.5,2.692582403567252
DiffCSP-gen,formula_PrYAl4_relaxed.cif,0.00024221092,-9.23331420615356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrYAl4_relaxed.cif,-0.5070025,PrYAl4,9.333333333333334,4.714045207910316
DiffCSP-gen,formula_Rb2ScTlCl6_relaxed.cif,0.99948955,-0.5508107084432301,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2ScTlCl6_relaxed.cif,-2.2817016,Rb2ScTlCl6,3.0,2.449489742783178
DiffCSP-gen,formula_Pm3Mg_relaxed.cif,-0.0005463883,-1.5115292901088886,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pm3Mg_relaxed.cif,0.006668061,Pm3Mg,12.0,0.0
DiffCSP-gen,formula_RbAgH9I2(NO2)2_relaxed.cif,0.998567,-0.9184883124977988,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_RbAgH9I2(NO2)2_relaxed.cif,-0.86208594,RbAgH9I2(NO2)2,1.736842105263158,1.3314853305972125
DiffCSP-gen,formula_NiS_relaxed.cif,-0.0018701069,-1.2210771344440877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiS_relaxed.cif,-0.53792524,NiS,7.0,1.0
DiffCSP-gen,formula_Rb2Ga2S3_relaxed.cif,0.9984071,-0.1205384794098934,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Ga2S3_relaxed.cif,-1.2638028,Rb2Ga2S3,2.857142857142857,1.0594569267279519
DiffCSP-gen,formula_PrTmAl2_relaxed.cif,-0.00030808523,-5.877251283069865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrTmAl2_relaxed.cif,-0.3795669,PrTmAl2,7.0,5.0
DiffCSP-gen,formula_Rb2Li2NbF8_relaxed.cif,1.0001447,-0.4071208988419214,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2Li2NbF8_relaxed.cif,-3.277615,Rb2Li2NbF8,2.769230769230769,1.475640468711606
DiffCSP-gen,formula_NpN_relaxed.cif,0.0012067854,-1.1219192713263661e-07,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NpN_relaxed.cif,-1.321654,NpN,6.0,0.0
DiffCSP-gen,formula_Pr2Cu3AsPtO7_relaxed.cif,1.0009334,-0.1337513570516685,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Pr2Cu3AsPtO7_relaxed.cif,-1.9398003,Pr2Cu3AsPtO7,2.0,1.3093073414159542
DiffCSP-gen,formula_Rb2NaYCl6_relaxed.cif,1.0002486,-1.27071561942709,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2NaYCl6_relaxed.cif,-2.4615254,Rb2NaYCl6,4.8,3.919183588453085
DiffCSP-gen,formula_PmLu3_relaxed.cif,-0.00051535293,-0.233493022373258,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmLu3_relaxed.cif,0.00057554245,PmLu3,12.0,0.0
DiffCSP-gen,formula_P5Se4_relaxed.cif,1.000774,-0.0766224627353247,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_P5Se4_relaxed.cif,0.30660266,P5Se4,2.388888888888889,0.590563656263036
DiffCSP-gen,formula_Rb7Li2MnS6_relaxed.cif,0.996927,-0.0775127715296497,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb7Li2MnS6_relaxed.cif,-1.2571251,Rb7Li2MnS6,3.125,2.1758618981911515
DiffCSP-gen,formula_PrCdTe2_relaxed.cif,-0.0008271709,-0.4524850004806394,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrCdTe2_relaxed.cif,-1.0254282,PrCdTe2,6.0,0.0
DiffCSP-gen,formula_NdMgTlCd_relaxed.cif,0.00016988441,-3.2444018595761704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdMgTlCd_relaxed.cif,-0.26914963,NdMgTlCd,12.0,0.0
DiffCSP-gen,formula_Rb(NbS2)3_relaxed.cif,-0.0009235032,-0.0875288564140147,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb(NbS2)3_relaxed.cif,-1.2638688,Rb(NbS2)3,4.5,1.5
DiffCSP-gen,formula_NdCd2_relaxed.cif,-0.0006764531,-0.7055120279857122,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdCd2_relaxed.cif,-0.3455807,NdCd2,6.666666666666667,5.185449728701348
DiffCSP-gen,formula_PmMgGaSn_relaxed.cif,0.00017371774,3.0772879925780434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PmMgGaSn_relaxed.cif,-0.501243,PmMgGaSn,12.0,0.0
DiffCSP-gen,formula_NiCl2_relaxed.cif,0.0032212585,-0.2939697254047311,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NiCl2_relaxed.cif,-0.95062435,NiCl2,4.0,1.4142135623730951
DiffCSP-gen,formula_PrGdMg2As3Pt2_relaxed.cif,-0.0013586693,-0.1329355716222114,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_PrGdMg2As3Pt2_relaxed.cif,-1.0039363,PrGdMg2As3Pt2,4.666666666666667,1.5634719199411433
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DiffCSP-gen,formula_NdAl3VGa2Si_relaxed.cif,-0.00064684823,-2.92602303403624,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdAl3VGa2Si_relaxed.cif,-0.409939,NdAl3VGa2Si,6.25,3.112474899497183
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DiffCSP-gen,formula_Rb2AlTlCl6_relaxed.cif,0.9993448,-0.0257573495007659,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_Rb2AlTlCl6_relaxed.cif,-2.0546706,Rb2AlTlCl6,2.8,2.227105745132009
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DiffCSP-gen,formula_NdGdIn10Pt3_relaxed.cif,0.0006854646,-0.4864576119090759,/home/xqhan/InvDesFlow3.0/PhononBench/DiffCSP-gen/relaxed/gpu2_part2/formula_NdGdIn10Pt3_relaxed.cif,-0.49850345,NdGdIn10Pt3,5.666666666666667,2.7968235951204043
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InvDesFlow-AL-DPO,GdTmIrPd_relaxed.cif,-5.0745904e-05,-5.53011609869256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdTmIrPd_relaxed.cif,-0.9250772,GdTmIrPd,8.0,0.0
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InvDesFlow-AL-DPO,InBiSbSe_relaxed.cif,-0.00035649166,-0.4301798285419149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InBiSbSe_relaxed.cif,-0.26597044,InBiSbSe,3.0,0.0
InvDesFlow-AL-DPO,ErZrCuIr_relaxed.cif,-0.0006117597,-1.479941690407373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErZrCuIr_relaxed.cif,-0.5955833,ErZrCuIr,8.0,0.0
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InvDesFlow-AL-DPO,HgSe3Br4_relaxed.cif,0.99806595,-0.3005148141231751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgSe3Br4_relaxed.cif,-0.60869014,HgSe3Br4,1.5,0.5
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InvDesFlow-AL-DPO,Ga3Ni16_relaxed.cif,8.221716e-05,-1.203241296899962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga3Ni16_relaxed.cif,-0.08423225,Ga3Ni16,9.210526315789474,1.8518539037641244
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InvDesFlow-AL-DPO,GaAgTeS_relaxed.cif,0.0048238486,-0.0300025797210846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaAgTeS_relaxed.cif,-0.58615553,GaAgTeS,2.0,1.0
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InvDesFlow-AL-DPO,Ho2HfZr2_relaxed.cif,-5.5309385e-05,-6.57135938451373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2HfZr2_relaxed.cif,0.038426057,Ho2HfZr2,12.0,0.0
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InvDesFlow-AL-DPO,HoErTlIn_relaxed.cif,0.0007296875,-0.0290588728577887,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoErTlIn_relaxed.cif,-0.3799768,HoErTlIn,6.5,0.8660254037844386
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InvDesFlow-AL-DPO,Ga2Os2W_relaxed.cif,-0.00091638044,-0.0573859909376782,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2Os2W_relaxed.cif,-0.13977054,Ga2Os2W,4.8,2.3151673805580453
InvDesFlow-AL-DPO,Ga2HgSb_relaxed.cif,-0.0026212037,-5.0325126651957424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2HgSb_relaxed.cif,0.21213472,Ga2HgSb,12.0,0.0
InvDesFlow-AL-DPO,I5Br2_relaxed.cif,0.99834,-0.1786686798970408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/I5Br2_relaxed.cif,-0.31393546,I5Br2,1.7142857142857142,0.45175395145262565
InvDesFlow-AL-DPO,HoAl(ZnPd2)2_relaxed.cif,0.00033165514,-1.2095005774027705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoAl(ZnPd2)2_relaxed.cif,-0.774544,HoAl(ZnPd2)2,6.5,1.5
InvDesFlow-AL-DPO,Ho3Ag2Pb3_relaxed.cif,0.00091888756,-1.0104999608597298,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Ag2Pb3_relaxed.cif,-0.4359672,Ho3Ag2Pb3,8.25,1.7853571071357126
InvDesFlow-AL-DPO,Ga3(BiAu2)2_relaxed.cif,0.0004368946,-3.4516582480528696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga3(BiAu2)2_relaxed.cif,-0.14684111,Ga3(BiAu2)2,3.5555555555555554,0.49690399499995325
InvDesFlow-AL-DPO,EuSn3_relaxed.cif,-0.00029434636,-7.881582532804888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuSn3_relaxed.cif,-0.4521685,EuSn3,12.0,0.0
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InvDesFlow-AL-DPO,InPdSe_relaxed.cif,-0.00041174144,-1.5274966691160377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InPdSe_relaxed.cif,-0.6238955,InPdSe,4.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,EuInAgRu_relaxed.cif,-0.0015573427,-0.5415947683814305,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuInAgRu_relaxed.cif,-0.049863845,EuInAgRu,8.0,0.0
InvDesFlow-AL-DPO,HoGa3_relaxed.cif,-0.00055795163,-4.3404189056801566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoGa3_relaxed.cif,-0.52560997,HoGa3,9.0,1.7320508075688772
InvDesFlow-AL-DPO,HoFeSi2Pd_relaxed.cif,-0.00020297617,-1.269707105838963e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoFeSi2Pd_relaxed.cif,-0.7959969,HoFeSi2Pd,6.8,4.621688003316537
InvDesFlow-AL-DPO,InAgHg2_relaxed.cif,-0.00075821206,-0.5010065297266465,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InAgHg2_relaxed.cif,0.032484353,InAgHg2,11.0,1.7320508075688772
InvDesFlow-AL-DPO,Hf2NiRh_relaxed.cif,-0.000602141,-1.1023262473441846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2NiRh_relaxed.cif,-0.69061506,Hf2NiRh,8.0,0.0
InvDesFlow-AL-DPO,HfTl2(CuTe2)2_relaxed.cif,1.0012307,-6.636822159461601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTl2(CuTe2)2_relaxed.cif,-0.49041387,HfTl2(CuTe2)2,4.444444444444445,2.3147407395555177
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InvDesFlow-AL-DPO,Ho2Tm3Ir2_relaxed.cif,-1.706928e-05,2.993724337404143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2Tm3Ir2_relaxed.cif,-0.6931746,Ho2Tm3Ir2,4.0,2.0
InvDesFlow-AL-DPO,GaFe2Ni3_relaxed.cif,-0.0003778264,-1.1564388304721958e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaFe2Ni3_relaxed.cif,-0.15333702,GaFe2Ni3,12.0,0.0
InvDesFlow-AL-DPO,ErZnPb_relaxed.cif,-0.0017191507,-0.5791566226992895,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErZnPb_relaxed.cif,-0.40192366,ErZnPb,9.333333333333334,1.8856180831641267
InvDesFlow-AL-DPO,EuTiF6_relaxed.cif,0.006874781,-1.8673473896745145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuTiF6_relaxed.cif,-4.014014,EuTiF6,2.25,2.165063509461097
InvDesFlow-AL-DPO,HPdRh2_relaxed.cif,-0.0012471676,-7.103087256823428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HPdRh2_relaxed.cif,-0.0005930364,HPdRh2,6.0,3.6742346141747673
InvDesFlow-AL-DPO,HfAlAgAu_relaxed.cif,4.4219196e-05,-0.4039493086650184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfAlAgAu_relaxed.cif,-0.37124586,HfAlAgAu,8.0,0.0
InvDesFlow-AL-DPO,HgBi3(Pb3Au2)2_relaxed.cif,-0.00054664165,-0.0119148486888823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgBi3(Pb3Au2)2_relaxed.cif,-0.08719812,HgBi3(Pb3Au2)2,4.285714285714286,2.1189138534559038
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InvDesFlow-AL-DPO,InGa6Pb2Au_relaxed.cif,-0.0005047731,-0.0272741612192784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InGa6Pb2Au_relaxed.cif,-0.061396405,InGa6Pb2Au,4.8,1.16619037896906
InvDesFlow-AL-DPO,Ga9HgAu5_relaxed.cif,0.0016234517,-0.017543761052944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga9HgAu5_relaxed.cif,-0.16133812,Ga9HgAu5,5.333333333333333,1.0749676997731399
InvDesFlow-AL-DPO,InGa2_relaxed.cif,-0.0011735857,-0.1778846111102006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InGa2_relaxed.cif,-0.04334584,InGa2,7.333333333333333,2.4608038433722337
InvDesFlow-AL-DPO,FeCuNiIr_relaxed.cif,-0.00013764575,-3.9594226120809096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeCuNiIr_relaxed.cif,-0.034197107,FeCuNiIr,12.0,0.0
InvDesFlow-AL-DPO,HgAs5I14_relaxed.cif,0.9988533,-0.0736638150586318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgAs5I14_relaxed.cif,-0.43545315,HgAs5I14,1.75,1.4448183276799889
InvDesFlow-AL-DPO,Ho6TeO12_relaxed.cif,1.0000509,-2.251777341900881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho6TeO12_relaxed.cif,-3.5591931,Ho6TeO12,3.473684210526316,1.7582413777357964
InvDesFlow-AL-DPO,In4AgF9_relaxed.cif,1.0011116,-0.7021343890228706,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In4AgF9_relaxed.cif,-2.4147599,In4AgF9,2.5,1.8419709940325182
InvDesFlow-AL-DPO,In(HgPb3)2_relaxed.cif,-0.0027704462,-5.48531487832316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In(HgPb3)2_relaxed.cif,-0.036360487,In(HgPb3)2,7.666666666666667,1.5634719199411433
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InvDesFlow-AL-DPO,HoSb_relaxed.cif,-0.0014504232,3.0258663447361584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoSb_relaxed.cif,-1.151748,HoSb,6.0,0.0
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InvDesFlow-AL-DPO,Ho3SnRh_relaxed.cif,0.0009081252,-8.150880349039816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3SnRh_relaxed.cif,-0.7568426,Ho3SnRh,3.2,1.5999999999999999
InvDesFlow-AL-DPO,Hf3Ti3S8_relaxed.cif,0.0010815337,-6.5620157482431e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf3Ti3S8_relaxed.cif,-1.8433099,Hf3Ti3S8,5.142857142857143,0.989743318610787
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InvDesFlow-AL-DPO,Ho2GaCo2_relaxed.cif,-0.0013814718,-1.0314615980591738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2GaCo2_relaxed.cif,-0.4142532,Ho2GaCo2,4.4,2.244994432064365
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InvDesFlow-AL-DPO,In5Cl13_relaxed.cif,0.99945295,-0.2749119447895073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In5Cl13_relaxed.cif,-1.4787521,In5Cl13,2.0,1.247219128924647
InvDesFlow-AL-DPO,HfSiIr2_relaxed.cif,0.000970684,5.4223850251849764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfSiIr2_relaxed.cif,-0.9662417,HfSiIr2,4.75,2.165063509461097
InvDesFlow-AL-DPO,Ho4CSeI2_relaxed.cif,0.9991106,-5.499742066964575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho4CSeI2_relaxed.cif,-1.263519,Ho4CSeI2,3.75,2.277608394786075
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InvDesFlow-AL-DPO,In7Sb2Se11_relaxed.cif,1.001914,-0.0494469874570053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In7Sb2Se11_relaxed.cif,-0.45651102,In7Sb2Se11,3.8,1.32664991614216
InvDesFlow-AL-DPO,Ho2RuPt_relaxed.cif,-0.00031941384,-7.501347604599307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2RuPt_relaxed.cif,-0.87458,Ho2RuPt,8.0,0.0
InvDesFlow-AL-DPO,Hf2Mo_relaxed.cif,0.00050906464,-3.9204756019539694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2Mo_relaxed.cif,-0.15414253,Hf2Mo,6.0,1.4142135623730951
InvDesFlow-AL-DPO,In9Sn3Bi2_relaxed.cif,0.00012328103,-0.0069453718017944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In9Sn3Bi2_relaxed.cif,-0.05644235,In9Sn3Bi2,11.642857142857142,0.6102859818083951
InvDesFlow-AL-DPO,HgTe11_relaxed.cif,0.9993652,-0.109226498268908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgTe11_relaxed.cif,-0.29703042,HgTe11,2.75,0.82915619758885
InvDesFlow-AL-DPO,Ho4NiAg_relaxed.cif,0.00022794306,-0.2628567389678095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho4NiAg_relaxed.cif,-0.2822156,Ho4NiAg,3.6666666666666665,2.6246692913372707
InvDesFlow-AL-DPO,Ho6Mg2Co_relaxed.cif,-0.00061409175,-2.6328749423991867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho6Mg2Co_relaxed.cif,-0.118737236,Ho6Mg2Co,4.222222222222222,2.973130702279923
InvDesFlow-AL-DPO,InHgHCl5_relaxed.cif,0.99922574,-1.7764428710113096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InHgHCl5_relaxed.cif,-1.1381214,InHgHCl5,2.0,1.5
InvDesFlow-AL-DPO,Hf3Tl3CrS8_relaxed.cif,0.9972687,-0.0264826147482025,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf3Tl3CrS8_relaxed.cif,-1.4304147,Hf3Tl3CrS8,3.8,1.32664991614216
InvDesFlow-AL-DPO,Ho2AsAu3_relaxed.cif,-0.0004532598,-0.3016840874413462,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2AsAu3_relaxed.cif,-0.924227,Ho2AsAu3,6.333333333333333,1.5986105077709065
InvDesFlow-AL-DPO,Fe7CoIr4_relaxed.cif,-0.000684876,-0.0229872068245452,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe7CoIr4_relaxed.cif,-0.11367993,Fe7CoIr4,12.0,0.0
InvDesFlow-AL-DPO,Fe2CoPdC_relaxed.cif,0.00021455437,-1.54884930474643e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe2CoPdC_relaxed.cif,0.0076331347,Fe2CoPdC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Hg4PdI2_relaxed.cif,0.9968482,-0.0536867638629288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg4PdI2_relaxed.cif,-0.30266893,Hg4PdI2,2.2857142857142856,1.577908716741037
InvDesFlow-AL-DPO,In3I8_relaxed.cif,0.99857783,-9.086965453856432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In3I8_relaxed.cif,-0.4750253,In3I8,3.272727272727273,1.7104443383842527
InvDesFlow-AL-DPO,EuCo3_relaxed.cif,-0.0032048225,-8.180645426042854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuCo3_relaxed.cif,0.032235384,EuCo3,5.0,1.7320508075688772
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InvDesFlow-AL-DPO,GeRh4_relaxed.cif,-0.0006120391,-0.5916064097279476,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GeRh4_relaxed.cif,-0.23410581,GeRh4,12.0,0.0
InvDesFlow-AL-DPO,GdH8F11_relaxed.cif,1.0004008,-1.2133700527262556,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdH8F11_relaxed.cif,-2.323006,GdH8F11,1.35,0.7262919523166975
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InvDesFlow-AL-DPO,Ho5Si3_relaxed.cif,-0.0013641044,-1.270182772440235e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho5Si3_relaxed.cif,-0.65473354,Ho5Si3,4.625,2.394655507583502
InvDesFlow-AL-DPO,Ho3Cu3Ni4As_relaxed.cif,-0.0005034767,-0.9377697336370516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Cu3Ni4As_relaxed.cif,-0.5367266,Ho3Cu3Ni4As,6.181818181818182,4.06354484338673
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InvDesFlow-AL-DPO,HRh2_relaxed.cif,-0.0012039095,-2.02122841741772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HRh2_relaxed.cif,0.020014197,HRh2,1.6,0.48989794855663565
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InvDesFlow-AL-DPO,HfMgTiMn(VAs)4_relaxed.cif,3.3203512e-05,-1.0941945217741065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfMgTiMn(VAs)4_relaxed.cif,-0.4591729,HfMgTiMn(VAs)4,5.666666666666667,1.7480147469502525
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InvDesFlow-AL-DPO,In(HgBi)2_relaxed.cif,-0.0024653897,-0.0749995690166598,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In(HgBi)2_relaxed.cif,-0.00045873225,In(HgBi)2,5.3,0.6403124237432849
InvDesFlow-AL-DPO,H3S17_relaxed.cif,1.0012698,-0.0415199118027789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H3S17_relaxed.cif,-0.42984653,H3S17,1.5,0.5916079783099616
InvDesFlow-AL-DPO,Eu(CuAs)2_relaxed.cif,0.00027650595,-1.0772094386892097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Eu(CuAs)2_relaxed.cif,-0.60191,Eu(CuAs)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,In4SnHg13_relaxed.cif,-0.0013849139,-0.0231475251719505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In4SnHg13_relaxed.cif,-0.023951143,In4SnHg13,6.388888888888889,1.1124991330278213
InvDesFlow-AL-DPO,Hg2H3NO6_relaxed.cif,0.99790764,-1.0158747808258617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg2H3NO6_relaxed.cif,-0.9828929,Hg2H3NO6,1.3333333333333333,0.6236095644623235
InvDesFlow-AL-DPO,Eu2NbIrO6_relaxed.cif,0.0016779751,-2.101741950230738,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Eu2NbIrO6_relaxed.cif,-2.7240183,Eu2NbIrO6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Ho5GaAg4_relaxed.cif,-0.0003976114,-0.3719559627339065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho5GaAg4_relaxed.cif,-0.38944882,Ho5GaAg4,8.0,0.0
InvDesFlow-AL-DPO,HoCdPt2_relaxed.cif,-0.0014642961,-1.5146181783984023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoCdPt2_relaxed.cif,-0.80946934,HoCdPt2,8.0,0.0
InvDesFlow-AL-DPO,EuPt4Pb_relaxed.cif,-0.00167007,-7.05010814714162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuPt4Pb_relaxed.cif,-0.6298219,EuPt4Pb,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,HoZn2CuPd2_relaxed.cif,0.00015871227,-0.0226165580136301,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoZn2CuPd2_relaxed.cif,-0.56923145,HoZn2CuPd2,7.583333333333333,1.8008485654145259
InvDesFlow-AL-DPO,In3HgCl8_relaxed.cif,1.0008897,-0.6804693214769552,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In3HgCl8_relaxed.cif,-1.3639023,In3HgCl8,2.8333333333333335,1.674979270186815
InvDesFlow-AL-DPO,InGa2Ag10Hg4Sb_relaxed.cif,5.3089112e-05,-0.0181002670961947,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InGa2Ag10Hg4Sb_relaxed.cif,0.0075968653,InGa2Ag10Hg4Sb,8.944444444444445,2.2477698137937674
InvDesFlow-AL-DPO,FeSi2Pd2Pt_relaxed.cif,0.00042789057,-1.3913549127616878e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeSi2Pd2Pt_relaxed.cif,-0.5855574,FeSi2Pd2Pt,4.666666666666667,2.2110831935702664
InvDesFlow-AL-DPO,In2Hg3Br8_relaxed.cif,0.9971862,-0.0716019454263554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In2Hg3Br8_relaxed.cif,-0.650983,In2Hg3Br8,2.0,1.1094003924504583
InvDesFlow-AL-DPO,In7I13_relaxed.cif,0.9973868,-0.0846046445234878,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In7I13_relaxed.cif,-0.7333988,In7I13,1.8,1.2884098726725126
InvDesFlow-AL-DPO,Hf2MgIr2_relaxed.cif,0.00040094927,-0.9414936929138096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2MgIr2_relaxed.cif,-0.77915907,Hf2MgIr2,5.2,0.7483314773547882
InvDesFlow-AL-DPO,H3Pd2_relaxed.cif,-0.00043373927,-0.0479133869874527,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H3Pd2_relaxed.cif,-0.13826016,H3Pd2,3.5,0.6708203932499369
InvDesFlow-AL-DPO,HoCd2In_relaxed.cif,-0.0013308786,-5.588502270985786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoCd2In_relaxed.cif,-0.3428703,HoCd2In,12.0,0.0
InvDesFlow-AL-DPO,H5(CCl)2_relaxed.cif,1.0005271,-0.0605887992489382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H5(CCl)2_relaxed.cif,-0.34545717,H5(CCl)2,1.3333333333333333,0.6666666666666666
InvDesFlow-AL-DPO,Ga2Fe3_relaxed.cif,-0.0009605512,-1.1775810411149109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2Fe3_relaxed.cif,-0.17019497,Ga2Fe3,10.8,0.9797958971132713
InvDesFlow-AL-DPO,Ho3Tm5Cd2_relaxed.cif,-0.00062029064,-0.6953735262653461,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Tm5Cd2_relaxed.cif,-0.1116412,Ho3Tm5Cd2,10.4,1.9595917942265426
InvDesFlow-AL-DPO,HS19_relaxed.cif,1.0018233,-0.4635465166376956,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HS19_relaxed.cif,-0.4389659,HS19,1.7,0.45825756949558394
InvDesFlow-AL-DPO,Hg2B3O7_relaxed.cif,0.99851143,-1.4754689361982087,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg2B3O7_relaxed.cif,-2.0035646,Hg2B3O7,2.0,0.9128709291752769
InvDesFlow-AL-DPO,In2H2Pd7_relaxed.cif,-0.0010747984,-1.510551955136961e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In2H2Pd7_relaxed.cif,-0.37608218,In2H2Pd7,4.181818181818182,3.663534850838161
InvDesFlow-AL-DPO,H5NO10_relaxed.cif,0.9988785,-0.754658310366085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H5NO10_relaxed.cif,-0.9212438,H5NO10,1.1875,0.3903123748998999
InvDesFlow-AL-DPO,Hg2PdPtF6_relaxed.cif,0.0018374026,-0.1833894580884371,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg2PdPtF6_relaxed.cif,-1.4228334,Hg2PdPtF6,2.6,2.0591260281974
InvDesFlow-AL-DPO,H(PdRh8)2_relaxed.cif,-0.002054412,-1.304593987648726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H(PdRh8)2_relaxed.cif,-0.010592252,H(PdRh8)2,8.105263157894736,5.139063367888061
InvDesFlow-AL-DPO,FeSi6PdRh2_relaxed.cif,0.0004804805,-1.1255539599025409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeSi6PdRh2_relaxed.cif,-0.3877023,FeSi6PdRh2,5.3,2.4919871588754225
InvDesFlow-AL-DPO,Ho4Sn7_relaxed.cif,0.00026784465,-0.3855108603606456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho4Sn7_relaxed.cif,-0.4988828,Ho4Sn7,7.636363636363637,1.2264306875665492
InvDesFlow-AL-DPO,Hf2CSe2_relaxed.cif,0.00020482019,-1.3202795154344676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2CSe2_relaxed.cif,-1.4995725,Hf2CSe2,3.6,1.2000000000000002
InvDesFlow-AL-DPO,ErTmZnIr_relaxed.cif,-0.00014977157,-0.7510544111347828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTmZnIr_relaxed.cif,-0.69482994,ErTmZnIr,8.5,0.5
InvDesFlow-AL-DPO,H13O5_relaxed.cif,0.9985895,-0.3904683460129249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H13O5_relaxed.cif,-0.9811126,H13O5,1.3333333333333333,0.5773502691896257
InvDesFlow-AL-DPO,GaBW_relaxed.cif,0.0008103028,-1.939737890830749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaBW_relaxed.cif,-0.30013308,GaBW,3.0,2.160246899469287
InvDesFlow-AL-DPO,H13SBr2O_relaxed.cif,0.9991636,-0.4994223130006285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H13SBr2O_relaxed.cif,-0.4905342,H13SBr2O,1.1764705882352942,0.3812200410828153
InvDesFlow-AL-DPO,HgS4_relaxed.cif,0.99937165,-0.8072152034911905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgS4_relaxed.cif,-0.4635068,HgS4,1.9,0.9433981132056604
InvDesFlow-AL-DPO,GaCu3_relaxed.cif,0.00010434538,-1.1414387032762509e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaCu3_relaxed.cif,-0.0649942,GaCu3,12.0,0.0
InvDesFlow-AL-DPO,HgH11Br2(NCl)3_relaxed.cif,1.0004756,-0.6274647818451345,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgH11Br2(NCl)3_relaxed.cif,-0.7993884,HgH11Br2(NCl)3,1.95,1.16081867662439
InvDesFlow-AL-DPO,Ho5Hg4_relaxed.cif,-0.0012400672,-2.831762613772909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho5Hg4_relaxed.cif,-0.41006607,Ho5Hg4,6.444444444444445,1.7708197167232473
InvDesFlow-AL-DPO,FeCl2_relaxed.cif,0.009670824,-0.0655028737244002,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeCl2_relaxed.cif,-1.1470113,FeCl2,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,GaHg7BiAu_relaxed.cif,-0.0018655807,-0.010909863793016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaHg7BiAu_relaxed.cif,-0.013514206,GaHg7BiAu,3.75,1.840516231930596
InvDesFlow-AL-DPO,FeCoOsRh_relaxed.cif,-0.0010589212,-1.2850486561801968,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeCoOsRh_relaxed.cif,-0.022539735,FeCoOsRh,12.0,0.0
InvDesFlow-AL-DPO,GaFeAgF8_relaxed.cif,1.0001823,-0.0949004727980467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaFeAgF8_relaxed.cif,-2.4388525,GaFeAgF8,2.5454545454545454,1.827250112931071
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InvDesFlow-AL-DPO,Ho2TmAgS5_relaxed.cif,1.0011241,-0.0338726700154326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2TmAgS5_relaxed.cif,-2.003014,Ho2TmAgS5,4.444444444444445,1.9499920860871383
InvDesFlow-AL-DPO,HfPt3_relaxed.cif,-0.00084301084,-8.701556940996548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfPt3_relaxed.cif,-1.1034226,HfPt3,12.0,0.0
InvDesFlow-AL-DPO,InCuNi2_relaxed.cif,0.00017797947,-1.2769758257403068,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InCuNi2_relaxed.cif,-0.014813334,InCuNi2,9.0,0.7071067811865476
InvDesFlow-AL-DPO,H4SNClO13_relaxed.cif,0.999977,-4.50054370039686,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H4SNClO13_relaxed.cif,-1.0602425,H4SNClO13,1.55,0.9205976319760985
InvDesFlow-AL-DPO,Ho2TmOs_relaxed.cif,-0.00020487234,-0.9698664011148296,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2TmOs_relaxed.cif,-0.19289203,Ho2TmOs,5.0,1.7320508075688772
InvDesFlow-AL-DPO,HfTi(NiAs)2_relaxed.cif,-0.00016937777,-7.655983156268633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTi(NiAs)2_relaxed.cif,-0.7806188,HfTi(NiAs)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,InI8_relaxed.cif,0.99669445,-0.0601762347178248,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InI8_relaxed.cif,-0.49079323,InI8,1.3888888888888888,0.950957931590205
InvDesFlow-AL-DPO,FeHgF6_relaxed.cif,0.9726627,-0.387030990909198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeHgF6_relaxed.cif,-2.0796773,FeHgF6,2.25,1.713913650100261
InvDesFlow-AL-DPO,Hg2CBr2O3_relaxed.cif,1.0007032,-0.5816804923611852,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg2CBr2O3_relaxed.cif,-1.1606005,Hg2CBr2O3,1.25,0.6614378277661477
InvDesFlow-AL-DPO,InAgBO4_relaxed.cif,1.0004448,-1.350095735535351,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InAgBO4_relaxed.cif,-1.8571559,InAgBO4,2.0,1.3093073414159542
InvDesFlow-AL-DPO,Eu2BiN_relaxed.cif,-0.00028640032,-5.319068961431335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Eu2BiN_relaxed.cif,-0.99945796,Eu2BiN,6.0,3.6742346141747673
InvDesFlow-AL-DPO,FeIrPtW_relaxed.cif,6.0576946e-05,-1.5522557852507242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeIrPtW_relaxed.cif,-0.28860775,FeIrPtW,12.0,0.0
InvDesFlow-AL-DPO,EuNiAs_relaxed.cif,-0.0007525198,-6.846653186611646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuNiAs_relaxed.cif,-0.9075326,EuNiAs,6.0,4.242640687119285
InvDesFlow-AL-DPO,HfGa2Cu3_relaxed.cif,-0.00079833716,-0.031655871596452,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfGa2Cu3_relaxed.cif,-0.3092197,HfGa2Cu3,8.666666666666666,2.981423969999719
InvDesFlow-AL-DPO,H11O4_relaxed.cif,0.9992269,-0.3244663529750136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H11O4_relaxed.cif,-1.056147,H11O4,1.3333333333333333,0.5962847939999439
InvDesFlow-AL-DPO,Fe2AgC_relaxed.cif,0.0007111579,-1.924859151359423e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe2AgC_relaxed.cif,0.08827524,Fe2AgC,6.0,3.6742346141747673
InvDesFlow-AL-DPO,ErZn4Mo_relaxed.cif,0.00047534332,-8.306702896361604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErZn4Mo_relaxed.cif,-0.16150054,ErZn4Mo,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,HfMnAl9Ga_relaxed.cif,-0.00013182312,-0.0466699742564873,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfMnAl9Ga_relaxed.cif,-0.20369457,HfMnAl9Ga,12.0,0.0
InvDesFlow-AL-DPO,In3SnHg5TeSe6_relaxed.cif,0.9977666,-0.0302956939040721,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In3SnHg5TeSe6_relaxed.cif,-0.3107025,In3SnHg5TeSe6,3.0625,1.4347800354061246
InvDesFlow-AL-DPO,InAg2HgPbI15_relaxed.cif,0.9998236,-0.0391077730635759,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InAg2HgPbI15_relaxed.cif,-0.585841,InAg2HgPbI15,2.1,0.9949874371066202
InvDesFlow-AL-DPO,HgTeAu2_relaxed.cif,0.00033565238,-0.2199770031092838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgTeAu2_relaxed.cif,-0.09005997,HgTeAu2,3.375,0.8569568250501305
InvDesFlow-AL-DPO,HgTe4Br_relaxed.cif,0.9826026,-0.5462548928486646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgTe4Br_relaxed.cif,-0.36457562,HgTe4Br,2.5,0.7637626158259734
InvDesFlow-AL-DPO,HfZn2Ag_relaxed.cif,-0.0008247681,-1.010871677486904e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZn2Ag_relaxed.cif,-0.14355688,HfZn2Ag,8.0,0.0
InvDesFlow-AL-DPO,EuIn2Rh_relaxed.cif,-0.00094840676,-7.741086996792132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuIn2Rh_relaxed.cif,-0.5661366,EuIn2Rh,4.0,1.7320508075688772
InvDesFlow-AL-DPO,HgH4F6_relaxed.cif,1.0006495,-0.7779756226238664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgH4F6_relaxed.cif,-1.7763368,HgH4F6,1.1818181818181819,0.5749595745760689
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InvDesFlow-AL-DPO,In7Si4Te_relaxed.cif,0.00014862046,-0.3877534935691028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In7Si4Te_relaxed.cif,0.02553834,In7Si4Te,2.5,1.3228756555322954
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InvDesFlow-AL-DPO,HoFeSi2Rh_relaxed.cif,0.00013610348,-0.0711570821319462,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoFeSi2Rh_relaxed.cif,-0.8833451,HoFeSi2Rh,6.8,4.621688003316537
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InvDesFlow-AL-DPO,EuGeAu_relaxed.cif,0.001425676,-4.078966497434847e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuGeAu_relaxed.cif,-0.72592735,EuGeAu,6.0,4.242640687119285
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InvDesFlow-AL-DPO,HfZn2CdPd2PtAu_relaxed.cif,-6.469339e-05,-0.6169606324721388,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZn2CdPd2PtAu_relaxed.cif,-0.57104754,HfZn2CdPd2PtAu,7.875,0.33071891388307384
InvDesFlow-AL-DPO,FeCuNiW_relaxed.cif,-0.0005934797,-1.252254217223164,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeCuNiW_relaxed.cif,0.061194465,FeCuNiW,12.0,0.0
InvDesFlow-AL-DPO,Ga2FeNi5_relaxed.cif,-0.0005555637,-1.2532836915000348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2FeNi5_relaxed.cif,-0.26434958,Ga2FeNi5,12.0,0.0
InvDesFlow-AL-DPO,InBi13Au2_relaxed.cif,0.0009869672,-0.3001010090949224,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InBi13Au2_relaxed.cif,-0.114404395,InBi13Au2,4.0,1.8708286933869707
InvDesFlow-AL-DPO,Hg5I9_relaxed.cif,0.9998647,-0.2681952718764819,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg5I9_relaxed.cif,-0.4292843,Hg5I9,1.7857142857142858,0.7726181304565691
InvDesFlow-AL-DPO,FeSi4(HO4)3_relaxed.cif,0.99891186,-1.238737949557005,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeSi4(HO4)3_relaxed.cif,-2.1818285,FeSi4(HO4)3,1.9,1.1789826122551597
InvDesFlow-AL-DPO,HoScHgRu_relaxed.cif,-0.00039012358,-0.0122683154355845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoScHgRu_relaxed.cif,-0.49942464,HoScHgRu,7.25,3.112474899497183
InvDesFlow-AL-DPO,In3HgPt_relaxed.cif,-0.0016063079,-0.4176428767662992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In3HgPt_relaxed.cif,-0.16012791,In3HgPt,4.8,3.919183588453085
InvDesFlow-AL-DPO,EuCdI2_relaxed.cif,0.03710825,-1.280331073282064,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuCdI2_relaxed.cif,-1.5243338,EuCdI2,4.5,1.5
InvDesFlow-AL-DPO,HgMoPt2_relaxed.cif,-0.00033169612,-6.743294169901247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgMoPt2_relaxed.cif,-0.28573528,HgMoPt2,11.0,1.0
InvDesFlow-AL-DPO,InCu2F6_relaxed.cif,0.006192427,-0.6230348150118303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InCu2F6_relaxed.cif,-2.155765,InCu2F6,3.111111111111111,1.286204100310025
InvDesFlow-AL-DPO,Ga2SnAu17_relaxed.cif,0.0012066402,-0.0217173309360511,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2SnAu17_relaxed.cif,-0.04174702,Ga2SnAu17,9.0,2.345207879911715
InvDesFlow-AL-DPO,HgBiS2_relaxed.cif,0.005959347,-3.7299828010731657,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgBiS2_relaxed.cif,-0.56360674,HgBiS2,2.5,2.0615528128088303
InvDesFlow-AL-DPO,GdF3_relaxed.cif,0.0028203204,-7.314341759622154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdF3_relaxed.cif,-4.214406,GdF3,3.0,1.7320508075688772
InvDesFlow-AL-DPO,Fe5Ir_relaxed.cif,-0.00096384063,-1.0515679400426165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe5Ir_relaxed.cif,-0.09009157,Fe5Ir,8.0,0.0
InvDesFlow-AL-DPO,ErZnPd2_relaxed.cif,-0.00035681203,-0.2467360947531307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErZnPd2_relaxed.cif,-0.8207824,ErZnPd2,7.0,0.7071067811865476
InvDesFlow-AL-DPO,GdTmCuIr_relaxed.cif,-0.0006675422,-7.135084651929999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdTmCuIr_relaxed.cif,-0.59761304,GdTmCuIr,8.0,0.0
InvDesFlow-AL-DPO,Fe4Ge_relaxed.cif,-0.0008919686,-1.1721759464808997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe4Ge_relaxed.cif,-0.027526215,Fe4Ge,8.0,0.0
InvDesFlow-AL-DPO,Gd2N_relaxed.cif,-0.0006158054,-8.953727416102029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Gd2N_relaxed.cif,-1.277226,Gd2N,4.0,1.4142135623730951
InvDesFlow-AL-DPO,EuPb3_relaxed.cif,-0.0014251545,-4.715675990207821e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuPb3_relaxed.cif,-0.3471986,EuPb3,12.0,0.0
InvDesFlow-AL-DPO,HoTaSb2(H2O5)2_relaxed.cif,0.99904835,-0.4859526148495067,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoTaSb2(H2O5)2_relaxed.cif,-2.207381,HoTaSb2(H2O5)2,1.8333333333333333,1.4240006242195884
InvDesFlow-AL-DPO,GdCuS14_relaxed.cif,1.0014409,-0.0621153016251535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdCuS14_relaxed.cif,-0.7601794,GdCuS14,2.125,1.3635890143294642
InvDesFlow-AL-DPO,GaAg2(ICl4)3_relaxed.cif,1.0012224,-0.4220235036410776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaAg2(ICl4)3_relaxed.cif,-0.8444524,GaAg2(ICl4)3,1.7777777777777777,0.7856742013183862
InvDesFlow-AL-DPO,H4PbF9_relaxed.cif,1.0021806,-0.7833005339272323,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H4PbF9_relaxed.cif,-1.8993889,H4PbF9,1.5,1.2955969390869324
InvDesFlow-AL-DPO,Gd2TlAg_relaxed.cif,-6.420538e-05,-5.786971452034625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Gd2TlAg_relaxed.cif,-0.34499872,Gd2TlAg,8.0,0.0
InvDesFlow-AL-DPO,HoMgAlHg_relaxed.cif,4.281476e-05,-7.4048114460819e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoMgAlHg_relaxed.cif,-0.35855877,HoMgAlHg,8.0,0.0
InvDesFlow-AL-DPO,Ho3ZrS6_relaxed.cif,1.0006667,-1.408152729922169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3ZrS6_relaxed.cif,-2.2569366,Ho3ZrS6,4.4,1.0198039027185568
InvDesFlow-AL-DPO,In2Ni5HPd_relaxed.cif,-0.00028349087,4.250695056640119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In2Ni5HPd_relaxed.cif,-0.14490592,In2Ni5HPd,3.4444444444444446,3.7151674438445528
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InvDesFlow-AL-DPO,Ga2Ru_relaxed.cif,0.024682328,-0.1129766075083784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2Ru_relaxed.cif,-0.35258085,Ga2Ru,10.0,0.0
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InvDesFlow-AL-DPO,HoCrSi2Ir_relaxed.cif,0.0006614439,-0.1403762041392457,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoCrSi2Ir_relaxed.cif,-0.78220797,HoCrSi2Ir,6.8,4.621688003316537
InvDesFlow-AL-DPO,EuYMgTl_relaxed.cif,-2.9094517e-05,-4.252432959628534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuYMgTl_relaxed.cif,-0.24822351,EuYMgTl,8.0,0.0
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InvDesFlow-AL-DPO,HgRhSe2_relaxed.cif,0.008257158,-0.3017291385625756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgRhSe2_relaxed.cif,-0.41435793,HgRhSe2,4.5,1.5
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InvDesFlow-AL-DPO,GdTiSn6_relaxed.cif,0.00013256818,-1.2070974430854329,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdTiSn6_relaxed.cif,-0.24084628,GdTiSn6,10.25,1.0897247358851685
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InvDesFlow-AL-DPO,HoTmZn4_relaxed.cif,-0.0014062636,-7.113836128932133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoTmZn4_relaxed.cif,-0.34731954,HoTmZn4,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,Ho2HfCd_relaxed.cif,-0.0013728887,-3.9278066603724563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2HfCd_relaxed.cif,-0.08827974,Ho2HfCd,12.0,0.0
InvDesFlow-AL-DPO,H13SeNO_relaxed.cif,1.0000054,-0.0808202566955662,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H13SeNO_relaxed.cif,-0.38465214,H13SeNO,1.25,0.5590169943749475
InvDesFlow-AL-DPO,Ho2ErTmH_relaxed.cif,-0.00026758015,-1.696967433151355e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2ErTmH_relaxed.cif,-0.15970075,Ho2ErTmH,4.8,3.919183588453085
InvDesFlow-AL-DPO,Fe5B2_relaxed.cif,-0.0010153241,-2.879241678222787e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe5B2_relaxed.cif,-0.20799625,Fe5B2,4.0,2.0
InvDesFlow-AL-DPO,InAg6Cl13_relaxed.cif,1.0008053,-0.8277826413359964,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InAg6Cl13_relaxed.cif,-0.89083254,InAg6Cl13,2.8,0.9797958971132713
InvDesFlow-AL-DPO,Ho5Sn2_relaxed.cif,0.0005638823,-0.0326510633659657,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho5Sn2_relaxed.cif,-0.5225817,Ho5Sn2,5.714285714285714,2.1852940772540506
InvDesFlow-AL-DPO,H5O_relaxed.cif,0.9990624,-4.355031263729597,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H5O_relaxed.cif,-0.6576256,H5O,1.3333333333333333,0.7453559924999299
InvDesFlow-AL-DPO,EuTlTe18_relaxed.cif,1.0013452,-0.1226673877008889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuTlTe18_relaxed.cif,-0.4796892,EuTlTe18,2.25,1.6695807857064
InvDesFlow-AL-DPO,EuZn3Ag_relaxed.cif,-0.0008520633,-0.0237670050626514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuZn3Ag_relaxed.cif,-0.27670765,EuZn3Ag,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ho2MnCoCu7Au2_relaxed.cif,-0.0002703257,-9.84855278288178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2MnCoCu7Au2_relaxed.cif,-0.22440201,Ho2MnCoCu7Au2,6.923076923076923,2.6446328365647824
InvDesFlow-AL-DPO,Ga2Sb2(HO3)3_relaxed.cif,0.9989742,-3.402122168737028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2Sb2(HO3)3_relaxed.cif,-1.6980716,Ga2Sb2(HO3)3,1.9375,1.1439378261076953
InvDesFlow-AL-DPO,GdTaV4Ni2IrPtRh8_relaxed.cif,-0.0020103455,-0.0157226486751632,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdTaV4Ni2IrPtRh8_relaxed.cif,-0.4967933,GdTaV4Ni2IrPtRh8,9.88888888888889,1.9404721329525534
InvDesFlow-AL-DPO,HoCo2Si_relaxed.cif,0.000671152,-9.5594487357748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoCo2Si_relaxed.cif,-0.6196922,HoCo2Si,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Fe5Co8Ni_relaxed.cif,-0.00099691,7.957637908728801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe5Co8Ni_relaxed.cif,-0.001476869,Fe5Co8Ni,8.0,0.0
InvDesFlow-AL-DPO,Hg5S7_relaxed.cif,0.9996886,-0.0883768390993333,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg5S7_relaxed.cif,-0.32747146,Hg5S7,2.1666666666666665,1.21335164821342
InvDesFlow-AL-DPO,HgAu10_relaxed.cif,0.0004339032,-0.183162967888638,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgAu10_relaxed.cif,-0.00081920624,HgAu10,12.0,0.0
InvDesFlow-AL-DPO,Hg3Bi2_relaxed.cif,-0.0014033727,-0.6128398001504386,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg3Bi2_relaxed.cif,-0.015615791,Hg3Bi2,4.5,1.02469507659596
InvDesFlow-AL-DPO,GaCoN2_relaxed.cif,5.548075e-05,-0.3562985317462439,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaCoN2_relaxed.cif,-0.2531556,GaCoN2,4.0,0.0
InvDesFlow-AL-DPO,HfPd2Pt_relaxed.cif,-0.0007007718,-0.0443690292877651,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfPd2Pt_relaxed.cif,-0.94745505,HfPd2Pt,12.0,0.0
InvDesFlow-AL-DPO,HgAsBr8_relaxed.cif,0.99633133,-1.0856519369448745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgAsBr8_relaxed.cif,-0.73452914,HgAsBr8,1.6,1.2806248474865698
InvDesFlow-AL-DPO,GaAu_relaxed.cif,0.000167422,-0.6054841049338435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaAu_relaxed.cif,-0.14686641,GaAu,6.0,0.0
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InvDesFlow-AL-DPO,Hf2TiV_relaxed.cif,-0.00021191314,-0.6589953857655463,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2TiV_relaxed.cif,-0.0089045465,Hf2TiV,5.0,2.23606797749979
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InvDesFlow-AL-DPO,Ho3Al3Ga2Ir_relaxed.cif,-0.0007613152,-3.1749428794073456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Al3Ga2Ir_relaxed.cif,-0.7849473,Ho3Al3Ga2Ir,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,H2ICl_relaxed.cif,1.0008695,-0.4100316575614788,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H2ICl_relaxed.cif,-0.32121038,H2ICl,1.0,0.0
InvDesFlow-AL-DPO,HoTmTlHg_relaxed.cif,-0.0015316159,-4.68347984764819e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoTmTlHg_relaxed.cif,-0.38317686,HoTmTlHg,8.0,0.0
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InvDesFlow-AL-DPO,In7Ag2Pb_relaxed.cif,0.00126376,-0.0025422277871009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In7Ag2Pb_relaxed.cif,-0.042539,In7Ag2Pb,5.6,2.4166091947189146
InvDesFlow-AL-DPO,HoFeB2Ir_relaxed.cif,0.00017971545,-1.6876892107713717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoFeB2Ir_relaxed.cif,-0.64918804,HoFeB2Ir,6.4,4.800000000000001
InvDesFlow-AL-DPO,In(H4O3)2_relaxed.cif,0.9983609,-0.1590811459938687,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In(H4O3)2_relaxed.cif,-1.4461126,In(H4O3)2,1.4666666666666666,1.2578641509408803
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InvDesFlow-AL-DPO,EuGe3Pt_relaxed.cif,0.00013169274,-0.0795791021940322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuGe3Pt_relaxed.cif,-0.5712383,EuGe3Pt,6.0,5.176871642217914
InvDesFlow-AL-DPO,FeCo7Cu3Ir_relaxed.cif,-0.0008742213,-1.063780117483488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeCo7Cu3Ir_relaxed.cif,0.02118498,FeCo7Cu3Ir,12.0,0.0
InvDesFlow-AL-DPO,FeBSeO5_relaxed.cif,0.99951434,-1.2067607169393644,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeBSeO5_relaxed.cif,-1.9718287,FeBSeO5,1.875,1.165922381636102
InvDesFlow-AL-DPO,GaPd17_relaxed.cif,1.5307218e-05,-0.6921263654291752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaPd17_relaxed.cif,-0.09608714,GaPd17,8.61111111111111,1.208253509496197
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InvDesFlow-AL-DPO,Ho7Al3_relaxed.cif,-0.00066944957,-7.508812976334733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho7Al3_relaxed.cif,-0.19963917,Ho7Al3,6.0,1.3416407864998738
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InvDesFlow-AL-DPO,HfZrCo3P_relaxed.cif,-0.002032984,-6.586003476152146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZrCo3P_relaxed.cif,-0.7567338,HfZrCo3P,8.333333333333334,3.299831645537222
InvDesFlow-AL-DPO,HN5O13_relaxed.cif,0.9998126,-1.585610776511279,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HN5O13_relaxed.cif,-0.7906506,HN5O13,1.263157894736842,0.44034738238635557
InvDesFlow-AL-DPO,H3Se_relaxed.cif,0.9995725,-0.9681148347044244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H3Se_relaxed.cif,-0.17735024,H3Se,1.0,0.0
InvDesFlow-AL-DPO,Ga3SiNi16_relaxed.cif,-0.0005197264,-7.379865253221042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga3SiNi16_relaxed.cif,-0.22866891,Ga3SiNi16,11.85,0.3570714214271425
InvDesFlow-AL-DPO,Ga5Pt8_relaxed.cif,-0.00078784674,-0.0022500321585063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga5Pt8_relaxed.cif,-0.5532882,Ga5Pt8,5.846153846153846,1.166596222161777
InvDesFlow-AL-DPO,GaH7O2_relaxed.cif,0.99998,-1.200736253177638,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaH7O2_relaxed.cif,-0.698099,GaH7O2,1.2,0.4
InvDesFlow-AL-DPO,HoHf3(NbGa3)2_relaxed.cif,0.0006743483,-6.973710984541438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoHf3(NbGa3)2_relaxed.cif,-0.4644014,HoHf3(NbGa3)2,6.5,3.840572873934304
InvDesFlow-AL-DPO,HS4O15_relaxed.cif,0.99928415,-0.5611836114981698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HS4O15_relaxed.cif,-1.6405452,HS4O15,1.6,1.019803902718557
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InvDesFlow-AL-DPO,H9S6Cl_relaxed.cif,0.99983585,-0.215131012043647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H9S6Cl_relaxed.cif,-0.5142901,H9S6Cl,1.1875,0.3903123748998999
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InvDesFlow-AL-DPO,HSe14_relaxed.cif,0.99930394,-1.6196977889692277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HSe14_relaxed.cif,-0.38894546,HSe14,1.5333333333333334,0.4988876515698588
InvDesFlow-AL-DPO,GaAg2AuSe4_relaxed.cif,0.002869442,-0.0226421681928765,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaAg2AuSe4_relaxed.cif,-0.4089099,GaAg2AuSe4,4.0,0.0
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InvDesFlow-AL-DPO,HoPd3_relaxed.cif,-0.00015453622,-5.964143162657904e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoPd3_relaxed.cif,-0.91939914,HoPd3,12.0,0.0
InvDesFlow-AL-DPO,HfH4C2O11_relaxed.cif,0.99684656,-0.1089454135366012,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfH4C2O11_relaxed.cif,-1.7451068,HfH4C2O11,1.3888888888888888,0.7556372504853025
InvDesFlow-AL-DPO,GdYSnGe3_relaxed.cif,-0.00029562414,-7.250193874944356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdYSnGe3_relaxed.cif,-0.65655,GdYSnGe3,5.333333333333333,3.39934634239519
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InvDesFlow-AL-DPO,H17N3_relaxed.cif,0.9994472,-0.8820876329445058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H17N3_relaxed.cif,-0.2368738,H17N3,1.4,0.8602325267042626
InvDesFlow-AL-DPO,HfZrAlGa_relaxed.cif,8.615106e-05,-1.4952559991421788,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZrAlGa_relaxed.cif,-0.5130981,HfZrAlGa,12.0,0.0
InvDesFlow-AL-DPO,Ho3Mg4Tl2In3_relaxed.cif,-0.0003800094,-0.9591916152055912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Mg4Tl2In3_relaxed.cif,-0.28568113,Ho3Mg4Tl2In3,11.166666666666666,1.1426091000668408
InvDesFlow-AL-DPO,GaHg2SO4_relaxed.cif,0.9970857,-0.5929384613172068,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaHg2SO4_relaxed.cif,-1.4655601,GaHg2SO4,2.125,1.5360257159305635
InvDesFlow-AL-DPO,GaCo2Ir_relaxed.cif,-0.00015969574,2.6273843466428857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaCo2Ir_relaxed.cif,-0.20998576,GaCo2Ir,12.0,0.0
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InvDesFlow-AL-DPO,HfTa3H8_relaxed.cif,-0.00185588,-4.926167550775002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTa3H8_relaxed.cif,-0.3832773,HfTa3H8,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Hg(TeBr3)2_relaxed.cif,0.9992461,-0.1712413520248147,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg(TeBr3)2_relaxed.cif,-0.80844474,Hg(TeBr3)2,1.6666666666666667,0.6666666666666666
InvDesFlow-AL-DPO,H2PdRh_relaxed.cif,0.00021667033,-0.1380097838643922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H2PdRh_relaxed.cif,-0.166493,H2PdRh,3.0,1.3228756555322954
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InvDesFlow-AL-DPO,HoFeSi3_relaxed.cif,7.428229e-05,-3.5666693610358498,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoFeSi3_relaxed.cif,-0.43851903,HoFeSi3,5.2,3.4871191548325386
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InvDesFlow-AL-DPO,HAuCl2_relaxed.cif,0.9992218,-0.7229063844510639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HAuCl2_relaxed.cif,-0.8140787,HAuCl2,1.5,0.5
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InvDesFlow-AL-DPO,In4HgPdAu3_relaxed.cif,2.6658177e-05,-0.0428922964321954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In4HgPdAu3_relaxed.cif,-0.23100136,In4HgPdAu3,7.222222222222222,1.7812466157645999
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InvDesFlow-AL-DPO,H6CO8_relaxed.cif,0.9977324,-0.2565788039446984,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H6CO8_relaxed.cif,-1.3117298,H6CO8,1.3333333333333333,0.5962847939999438
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InvDesFlow-AL-DPO,Fe2Ni5IrPt4_relaxed.cif,0.00025350228,-1.0321095692367663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe2Ni5IrPt4_relaxed.cif,-0.12126279,Fe2Ni5IrPt4,12.0,0.0
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InvDesFlow-AL-DPO,GdErCo4_relaxed.cif,-0.0025414266,-7.066921569755758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdErCo4_relaxed.cif,-0.21486878,GdErCo4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Ho3Si2Pt5_relaxed.cif,0.00035751238,-7.292423510988167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Si2Pt5_relaxed.cif,-1.2305535,Ho3Si2Pt5,4.9,2.4677925358506134
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InvDesFlow-AL-DPO,GdNb5O14_relaxed.cif,1.0014436,-0.7743235001303742,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdNb5O14_relaxed.cif,-3.0686648,GdNb5O14,2.15,1.2359207094308275
InvDesFlow-AL-DPO,H9PbO6_relaxed.cif,0.99878526,-8.516768046223014,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H9PbO6_relaxed.cif,-1.340288,H9PbO6,1.4375,0.998044963916957
InvDesFlow-AL-DPO,EuTl2SbO6_relaxed.cif,0.0008066967,-0.0516085946474602,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuTl2SbO6_relaxed.cif,-1.9725872,EuTl2SbO6,2.7,2.238302928559939
InvDesFlow-AL-DPO,HoCd4Pd5_relaxed.cif,-0.00026093796,-1.006312296734332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoCd4Pd5_relaxed.cif,-0.53747594,HoCd4Pd5,9.2,0.6
InvDesFlow-AL-DPO,H8SeN2_relaxed.cif,0.9997872,-0.6453036312947844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H8SeN2_relaxed.cif,-0.3070957,H8SeN2,2.1818181818181817,2.16661368869327
InvDesFlow-AL-DPO,In2RuPbO8_relaxed.cif,1.0025536,-0.4258085003659694,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In2RuPbO8_relaxed.cif,-1.6322147,In2RuPbO8,3.0,2.23606797749979
InvDesFlow-AL-DPO,H3WSeO7_relaxed.cif,1.0002512,-0.4627763287456135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H3WSeO7_relaxed.cif,-1.4965434,H3WSeO7,1.5,0.9574271077563381
InvDesFlow-AL-DPO,GdCu5Br12_relaxed.cif,1.000296,-0.0095477598191065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdCu5Br12_relaxed.cif,-0.9439813,GdCu5Br12,2.5555555555555554,1.4229164972072998
InvDesFlow-AL-DPO,InCoPb_relaxed.cif,0.0012953766,-6.08481021849882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InCoPb_relaxed.cif,0.07681939,InCoPb,3.0,0.816496580927726
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InvDesFlow-AL-DPO,HfAl2Ni_relaxed.cif,-0.00018378347,-1.0290298237105958e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfAl2Ni_relaxed.cif,-0.6446143,HfAl2Ni,5.0,1.224744871391589
InvDesFlow-AL-DPO,Hf6Cu2AuS_relaxed.cif,-0.000595212,-0.6150713048164446,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf6Cu2AuS_relaxed.cif,-0.57963353,Hf6Cu2AuS,2.95,2.060946384552495
InvDesFlow-AL-DPO,Ho2GaCu2_relaxed.cif,-0.0012498833,-6.972541258285786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2GaCu2_relaxed.cif,-0.43600085,Ho2GaCu2,4.4,1.3564659966250536
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InvDesFlow-AL-DPO,Ho3Ni2RhPb3_relaxed.cif,-0.00033117458,-3.22723323128193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Ni2RhPb3_relaxed.cif,-0.53184485,Ho3Ni2RhPb3,8.0,2.943920288775949
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InvDesFlow-AL-DPO,HfTaVMo_relaxed.cif,0.00010283664,-1.9849922043829803e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTaVMo_relaxed.cif,-0.094292566,HfTaVMo,8.0,0.0
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InvDesFlow-AL-DPO,GdHoNO_relaxed.cif,1.0010515,-0.0568148530900543,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdHoNO_relaxed.cif,-2.5655303,GdHoNO,6.0,0.0
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InvDesFlow-AL-DPO,Ho3ZnCu8_relaxed.cif,0.00030577183,-0.0114143345372615,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3ZnCu8_relaxed.cif,-0.27346942,Ho3ZnCu8,8.75,4.14578098794425
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InvDesFlow-AL-DPO,InHRu3_relaxed.cif,-0.0026347004,-8.352512724246944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InHRu3_relaxed.cif,0.37541756,InHRu3,4.8,3.919183588453085
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InvDesFlow-AL-DPO,HoErCuHg_relaxed.cif,-0.00048087537,-6.79002441900235e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoErCuHg_relaxed.cif,-0.3199044,HoErCuHg,8.0,0.0
InvDesFlow-AL-DPO,GaSnH4F12_relaxed.cif,1.0019448,-0.5586300274642395,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaSnH4F12_relaxed.cif,-2.28949,GaSnH4F12,1.6111111111111112,1.4958791130929179
InvDesFlow-AL-DPO,HoLu2Al_relaxed.cif,-0.000507541,-2.0430091447808234,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoLu2Al_relaxed.cif,-0.16715623,HoLu2Al,10.0,0.0
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InvDesFlow-AL-DPO,GaHgAu2_relaxed.cif,0.00021975487,-1.0279881760637348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaHgAu2_relaxed.cif,-0.059087247,GaHgAu2,4.5,1.5
InvDesFlow-AL-DPO,EuAlGaSn_relaxed.cif,0.00035740063,-0.9736918058945572,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuAlGaSn_relaxed.cif,-0.40692574,EuAlGaSn,12.0,0.0
InvDesFlow-AL-DPO,InICl4_relaxed.cif,0.9989368,-0.3292949001874728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InICl4_relaxed.cif,-1.2129105,InICl4,2.0,1.0
InvDesFlow-AL-DPO,Ho2Cu3Au2_relaxed.cif,-0.0004110299,-7.48961023350312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2Cu3Au2_relaxed.cif,-0.51780206,Ho2Cu3Au2,4.857142857142857,2.899683304312063
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InvDesFlow-AL-DPO,InHg2PbCl6_relaxed.cif,0.9999932,-3.14355548840066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InHg2PbCl6_relaxed.cif,-1.1314137,InHg2PbCl6,3.9,1.7578395831246945
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InvDesFlow-AL-DPO,HoScAlPd_relaxed.cif,9.901822e-06,-1.5195486838518244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoScAlPd_relaxed.cif,-0.66456056,HoScAlPd,8.0,0.0
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InvDesFlow-AL-DPO,Hf5MgRe4_relaxed.cif,-0.0005344413,-7.9709341728998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf5MgRe4_relaxed.cif,-0.31657118,Hf5MgRe4,7.6,2.154065922853802
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InvDesFlow-AL-DPO,Eu(GeAu)2_relaxed.cif,0.0021408647,-5.182864683346007e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Eu(GeAu)2_relaxed.cif,-0.48021826,Eu(GeAu)2,6.8,4.621688003316537
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InvDesFlow-AL-DPO,FeCuPd4Pt2W_relaxed.cif,5.7674944e-05,-0.0614947966444279,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeCuPd4Pt2W_relaxed.cif,-0.1696803,FeCuPd4Pt2W,12.0,0.0
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InvDesFlow-AL-DPO,GaNi9Pt_relaxed.cif,4.7504902e-05,-1.0117248990275633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaNi9Pt_relaxed.cif,-0.09199716,GaNi9Pt,12.0,0.0
InvDesFlow-AL-DPO,HSe13_relaxed.cif,0.9991838,-0.0272453513780623,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HSe13_relaxed.cif,-0.36485046,HSe13,1.6428571428571428,0.47915742374995485
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InvDesFlow-AL-DPO,Fe8HN_relaxed.cif,-0.0015366524,-1.3603494306483486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe8HN_relaxed.cif,-0.07069377,Fe8HN,2.4,1.8547236990991407
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InvDesFlow-AL-DPO,Hf2SiPt2_relaxed.cif,-0.0007760897,-6.227923782742036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2SiPt2_relaxed.cif,-1.0911757,Hf2SiPt2,5.6,1.2
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InvDesFlow-AL-DPO,Gd2HO4_relaxed.cif,0.9970809,-0.1496132654606936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Gd2HO4_relaxed.cif,-3.0537796,Gd2HO4,3.2857142857142856,2.1189138534559038
InvDesFlow-AL-DPO,Ho5Zn2Cu_relaxed.cif,-0.0012571067,-0.5817160077720923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho5Zn2Cu_relaxed.cif,-0.2381641,Ho5Zn2Cu,4.75,2.384848003542364
InvDesFlow-AL-DPO,HoAl2Cu_relaxed.cif,0.00065785274,-4.145651603722311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoAl2Cu_relaxed.cif,-0.49429497,HoAl2Cu,5.25,1.299038105676658
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InvDesFlow-AL-DPO,In2NiSnHg_relaxed.cif,0.00041106343,-0.6047825170883331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In2NiSnHg_relaxed.cif,-0.00023344159,In2NiSnHg,3.4,2.33238075793812
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InvDesFlow-AL-DPO,In2GeS4_relaxed.cif,1.0005028,-0.0093394505212057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In2GeS4_relaxed.cif,-0.84896386,In2GeS4,3.7142857142857144,1.9059520091609052
InvDesFlow-AL-DPO,InHg2I5_relaxed.cif,0.99746776,-0.6265734162797756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InHg2I5_relaxed.cif,-0.4052859,InHg2I5,2.0,1.224744871391589
InvDesFlow-AL-DPO,In4Hg3Pb2_relaxed.cif,-0.0017069876,-3.930259300757499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In4Hg3Pb2_relaxed.cif,-0.0106906295,In4Hg3Pb2,9.333333333333334,1.4142135623730951
InvDesFlow-AL-DPO,Ga2Fe2Au_relaxed.cif,-0.0007612072,-0.0342066343082223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2Fe2Au_relaxed.cif,-0.03587766,Ga2Fe2Au,7.0,1.7888543819998317
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InvDesFlow-AL-DPO,Ho5CdRu4_relaxed.cif,-0.0010088608,-8.322815845019621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho5CdRu4_relaxed.cif,-0.381832,Ho5CdRu4,7.6,2.154065922853802
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InvDesFlow-AL-DPO,Ga6Sn3Hg11_relaxed.cif,-0.0015969649,-0.186217267949886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga6Sn3Hg11_relaxed.cif,-0.010338023,Ga6Sn3Hg11,4.4,1.6248076809271923
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InvDesFlow-AL-DPO,GaFeReRh_relaxed.cif,-0.0011937954,-2.8249528403810705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaFeReRh_relaxed.cif,0.04943809,GaFeReRh,8.0,0.0
InvDesFlow-AL-DPO,HgAu17_relaxed.cif,0.0005130619,-0.3700325906261626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgAu17_relaxed.cif,0.011144802,HgAu17,10.38888888888889,1.799348304522405
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InvDesFlow-AL-DPO,Ho2HfO6_relaxed.cif,0.9996059,-0.5319648912853376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2HfO6_relaxed.cif,-3.592874,Ho2HfO6,3.7777777777777777,2.4393887111222385
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InvDesFlow-AL-DPO,Ge3AsS8_relaxed.cif,0.99826324,-0.3318031374679799,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ge3AsS8_relaxed.cif,-0.69018054,Ge3AsS8,2.5,0.9574271077563381
InvDesFlow-AL-DPO,HoFeCo_relaxed.cif,-0.0021724626,-9.295295697512585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoFeCo_relaxed.cif,-0.18643993,HoFeCo,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Gd2TlSi_relaxed.cif,-0.00036214665,5.24222118266364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Gd2TlSi_relaxed.cif,-0.25374794,Gd2TlSi,4.5,1.5
InvDesFlow-AL-DPO,Ga3HgTe10_relaxed.cif,0.9987136,-0.0419415223623029,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga3HgTe10_relaxed.cif,-0.36468318,Ga3HgTe10,2.5,0.9063269671749657
InvDesFlow-AL-DPO,HgGeF6_relaxed.cif,1.0021513,-0.7279142662789747,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgGeF6_relaxed.cif,-2.385675,HgGeF6,2.25,2.165063509461097
InvDesFlow-AL-DPO,Hg2B2O5_relaxed.cif,1.0008873,-0.6843570545531562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg2B2O5_relaxed.cif,-1.8197544,Hg2B2O5,1.7777777777777777,0.7856742013183862
InvDesFlow-AL-DPO,HoMgCu_relaxed.cif,-0.00122004,-7.708642704929105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoMgCu_relaxed.cif,-0.22279541,HoMgCu,3.6666666666666665,0.9428090415820635
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InvDesFlow-AL-DPO,Ho3Si2Se_relaxed.cif,-0.0011780709,-1.1149156882789561e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Si2Se_relaxed.cif,-1.2359128,Ho3Si2Se,6.0,0.0
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InvDesFlow-AL-DPO,HoZnGa_relaxed.cif,-0.0011986606,-1.3212842723821213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoZnGa_relaxed.cif,-0.5350864,HoZnGa,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Ho(ScCu)2_relaxed.cif,-0.00010036677,-1.4543775997989017,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho(ScCu)2_relaxed.cif,-0.21699059,Ho(ScCu)2,6.8,1.9390719429665317
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InvDesFlow-AL-DPO,Hf6CSN_relaxed.cif,-0.0015429854,-0.0123610699204397,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf6CSN_relaxed.cif,-1.1318747,Hf6CSN,3.7777777777777777,1.617802197617893
InvDesFlow-AL-DPO,GePdI4_relaxed.cif,0.9980105,-1.3455487513158533,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GePdI4_relaxed.cif,-0.37729925,GePdI4,3.0,1.5275252316519468
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InvDesFlow-AL-DPO,ErTm2Tl3_relaxed.cif,2.3022294e-06,-3.61232736736972e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTm2Tl3_relaxed.cif,-0.329701,ErTm2Tl3,6.0,0.0
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InvDesFlow-AL-DPO,HfMnNbNi_relaxed.cif,0.00030955672,-6.940631388537825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfMnNbNi_relaxed.cif,-0.20899287,HfMnNbNi,8.0,0.0
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InvDesFlow-AL-DPO,HgH3F6_relaxed.cif,1.0010453,-0.8542184968283046,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgH3F6_relaxed.cif,-1.7475684,HgH3F6,1.4,0.48989794855663565
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InvDesFlow-AL-DPO,H7O4F3_relaxed.cif,0.9997467,-0.6914541341767965,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H7O4F3_relaxed.cif,-1.2153279,H7O4F3,1.0,0.0
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InvDesFlow-AL-DPO,HfCo3Si2_relaxed.cif,0.00054920465,-1.6989976638859627,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfCo3Si2_relaxed.cif,-0.70096266,HfCo3Si2,9.0,4.123105625617661
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InvDesFlow-AL-DPO,Hg2H5C2_relaxed.cif,0.99758434,-0.864528861092666,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg2H5C2_relaxed.cif,-0.049114183,Hg2H5C2,1.4444444444444444,0.6849348892187752
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InvDesFlow-AL-DPO,Ho4AsPSe2_relaxed.cif,0.00780851,-9.817433707161525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho4AsPSe2_relaxed.cif,-1.8583056,Ho4AsPSe2,6.0,0.0
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InvDesFlow-AL-DPO,FeGeRuRh_relaxed.cif,-0.000530906,-3.56548109320094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeGeRuRh_relaxed.cif,-0.23770565,FeGeRuRh,8.0,0.0
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InvDesFlow-AL-DPO,EuY2Er_relaxed.cif,8.767098e-05,-5.063253874539654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuY2Er_relaxed.cif,0.016740844,EuY2Er,12.0,0.0
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InvDesFlow-AL-DPO,In5CoSn13_relaxed.cif,0.0011790246,-0.0044593309160672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In5CoSn13_relaxed.cif,-0.006853044,In5CoSn13,4.578947368421052,2.996766493786686
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InvDesFlow-AL-DPO,GdH6O7_relaxed.cif,0.9977031,-1.7782421079361603,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdH6O7_relaxed.cif,-1.5945787,GdH6O7,1.4285714285714286,1.2936264483053455
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InvDesFlow-AL-DPO,H5ClO2_relaxed.cif,0.9991338,-1.04095241913857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H5ClO2_relaxed.cif,-1.2479924,H5ClO2,1.625,0.8569568250501305
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InvDesFlow-AL-DPO,IN2F7_relaxed.cif,0.9999753,-0.8085349776267815,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/IN2F7_relaxed.cif,-0.72344506,IN2F7,1.4,0.8
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InvDesFlow-AL-DPO,Hg5Se4_relaxed.cif,0.9982276,-0.5530791665897454,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg5Se4_relaxed.cif,-0.19007656,Hg5Se4,2.7777777777777777,0.7856742013183862
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InvDesFlow-AL-DPO,InHg2SbI8_relaxed.cif,0.9987185,-0.0936917058796496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InHg2SbI8_relaxed.cif,-0.45267895,InHg2SbI8,1.9166666666666667,1.0374916331657278
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InvDesFlow-AL-DPO,GaPbS4_relaxed.cif,1.0009446,-0.1230175258450918,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaPbS4_relaxed.cif,-0.78841245,GaPbS4,2.1666666666666665,1.0671873729054748
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InvDesFlow-AL-DPO,GdBeRh_relaxed.cif,-0.0008428842,-0.0275429193842573,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdBeRh_relaxed.cif,-0.6474106,GdBeRh,5.666666666666667,3.7712361663282534
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InvDesFlow-AL-DPO,H(NO3)2_relaxed.cif,0.9993737,-0.5409385012776633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H(NO3)2_relaxed.cif,-0.8417002,H(NO3)2,1.3333333333333333,0.6666666666666666
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InvDesFlow-AL-DPO,In4GaI7_relaxed.cif,0.9976046,-1.6533149223060493,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In4GaI7_relaxed.cif,-0.540572,In4GaI7,2.8333333333333335,0.8975274678557508
InvDesFlow-AL-DPO,Hg3TeI8_relaxed.cif,0.999773,-0.1285549137161567,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg3TeI8_relaxed.cif,-0.50805545,Hg3TeI8,2.0833333333333335,0.9537935951882998
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InvDesFlow-AL-DPO,GeH5(O3F)2_relaxed.cif,1.0000781,-1.192028597291899,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GeH5(O3F)2_relaxed.cif,-1.4163982,GeH5(O3F)2,1.3571428571428572,0.8112726208286104
InvDesFlow-AL-DPO,HWCl6_relaxed.cif,1.0006183,-0.4991152479125551,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HWCl6_relaxed.cif,-1.2243439,HWCl6,1.625,1.3169567191065923
InvDesFlow-AL-DPO,Fe2NiHIr_relaxed.cif,-3.669411e-06,-6.05527674652615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe2NiHIr_relaxed.cif,-0.055289045,Fe2NiHIr,4.8,3.919183588453085
InvDesFlow-AL-DPO,Hg5Cl9_relaxed.cif,1.0011272,-0.212741642293255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg5Cl9_relaxed.cif,-0.9428061,Hg5Cl9,1.4285714285714286,0.4948716593053935
InvDesFlow-AL-DPO,HoHfCoNi_relaxed.cif,-0.0008214861,-0.7461422827491121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoHfCoNi_relaxed.cif,-0.31850326,HoHfCoNi,8.0,0.0
InvDesFlow-AL-DPO,Fe4MoW_relaxed.cif,-0.00083016604,-9.637879208275638e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe4MoW_relaxed.cif,-0.022849873,Fe4MoW,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,EuZn2AgGe2_relaxed.cif,-0.00024366379,-4.7674822547707383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuZn2AgGe2_relaxed.cif,-0.30139947,EuZn2AgGe2,7.0,3.7416573867739413
InvDesFlow-AL-DPO,Ga4CuAu7_relaxed.cif,-2.0936131e-06,-0.4522089428450292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga4CuAu7_relaxed.cif,-0.11947085,Ga4CuAu7,5.5,2.179449471770337
InvDesFlow-AL-DPO,EuLuMgTl_relaxed.cif,-0.00016148388,-4.428800241155282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuLuMgTl_relaxed.cif,-0.18287054,EuLuMgTl,8.0,0.0
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InvDesFlow-AL-DPO,Ga3Ag2(PdAu)3_relaxed.cif,2.8662384e-05,-0.0098308651123387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga3Ag2(PdAu)3_relaxed.cif,-0.3299734,Ga3Ag2(PdAu)3,6.545454545454546,2.4629485789352845
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InvDesFlow-AL-DPO,Hf2Rh2Pb_relaxed.cif,-0.0005521998,-8.954934551826716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2Rh2Pb_relaxed.cif,-0.68943274,Hf2Rh2Pb,8.8,2.9257477676655586
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InvDesFlow-AL-DPO,HfNbIr_relaxed.cif,0.00074825436,-1.681545842705576,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfNbIr_relaxed.cif,-0.6356365,HfNbIr,8.0,0.0
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InvDesFlow-AL-DPO,GdBi2Te2Au2Se13_relaxed.cif,0.9982004,-0.0448972841908162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdBi2Te2Au2Se13_relaxed.cif,-0.62536454,GdBi2Te2Au2Se13,2.2,1.4
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InvDesFlow-AL-DPO,HoCuSnO5_relaxed.cif,1.0001351,-9.304790116846109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoCuSnO5_relaxed.cif,-2.31509,HoCuSnO5,2.875,1.4523687548277813
InvDesFlow-AL-DPO,HoZrSi_relaxed.cif,0.00028685853,-8.7085457342579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoZrSi_relaxed.cif,-0.66930604,HoZrSi,3.0,1.632993161855452
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InvDesFlow-AL-DPO,In14SnHg5_relaxed.cif,4.1380525e-05,-0.1796414072726341,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In14SnHg5_relaxed.cif,-0.037795708,In14SnHg5,9.0,1.224744871391589
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InvDesFlow-AL-DPO,H5N2_relaxed.cif,0.9989914,-0.1867077217974048,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H5N2_relaxed.cif,-0.41889492,H5N2,1.4285714285714286,0.7284313590846836
InvDesFlow-AL-DPO,HoAl3Pt4_relaxed.cif,-8.7060034e-05,-1.402945190929683e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoAl3Pt4_relaxed.cif,-1.1272485,HoAl3Pt4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Hf2TaSbO8_relaxed.cif,0.99773,-1.5199262592235212,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2TaSbO8_relaxed.cif,-3.352846,Hf2TaSbO8,3.1666666666666665,1.5723301886761007
InvDesFlow-AL-DPO,GaSeO4_relaxed.cif,0.99842393,-0.8183894802811115,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaSeO4_relaxed.cif,-1.572365,GaSeO4,2.25,1.1636866703140785
InvDesFlow-AL-DPO,Ge5Au_relaxed.cif,0.0017308407,2.3707349659664413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ge5Au_relaxed.cif,0.104673445,Ge5Au,6.0,0.0
InvDesFlow-AL-DPO,InCu2(PbO4)3_relaxed.cif,0.56044364,-0.0157864168041458,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InCu2(PbO4)3_relaxed.cif,-1.130268,InCu2(PbO4)3,2.888888888888889,1.9688939051854832
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InvDesFlow-AL-DPO,ErTl2CuF6_relaxed.cif,1.0012352,-0.4600939751483471,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTl2CuF6_relaxed.cif,-2.819014,ErTl2CuF6,2.2,1.7204650534085255
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InvDesFlow-AL-DPO,Ho3Tl3CdS8_relaxed.cif,0.9998344,-1.5538739291238663,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Tl3CdS8_relaxed.cif,-1.5823481,Ho3Tl3CdS8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,H3Pb2O5_relaxed.cif,0.9990455,-2.891442755250519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H3Pb2O5_relaxed.cif,-1.3248113,H3Pb2O5,1.8,1.4000000000000001
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InvDesFlow-AL-DPO,HoCd13In4Ag_relaxed.cif,-0.003348656,-0.4043725307436625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoCd13In4Ag_relaxed.cif,-0.08667181,HoCd13In4Ag,9.578947368421053,1.4979209969218639
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InvDesFlow-AL-DPO,ErZnRh_relaxed.cif,-0.0011525303,-8.52801439348491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErZnRh_relaxed.cif,-0.752923,ErZnRh,6.666666666666667,2.0548046676563256
InvDesFlow-AL-DPO,HS_relaxed.cif,1.0001098,-0.5469009189809645,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HS_relaxed.cif,-0.45731947,HS,1.1666666666666667,0.37267799624996495
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InvDesFlow-AL-DPO,GdBeH8(OF4)2_relaxed.cif,1.0001124,-0.4859834084006835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdBeH8(OF4)2_relaxed.cif,-2.4186873,GdBeH8(OF4)2,1.55,1.2439855304624727
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InvDesFlow-AL-DPO,Hg3Br7_relaxed.cif,0.9967811,-0.0416180037036844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg3Br7_relaxed.cif,-0.6339906,Hg3Br7,1.4,0.66332495807108
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InvDesFlow-AL-DPO,ErZrGe_relaxed.cif,-4.389137e-05,-1.0192873280934817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErZrGe_relaxed.cif,-0.72224414,ErZrGe,7.333333333333333,1.699673171197595
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InvDesFlow-AL-DPO,Ga2Sn4Pd_relaxed.cif,0.00065722317,-8.988322690920401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2Sn4Pd_relaxed.cif,-0.15440421,Ga2Sn4Pd,6.857142857142857,3.5225222874108435
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InvDesFlow-AL-DPO,ErTmTlPb_relaxed.cif,-0.0007094145,-1.0397453917903905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTmTlPb_relaxed.cif,-0.38855135,ErTmTlPb,10.0,0.0
InvDesFlow-AL-DPO,Fe5CoSiIr_relaxed.cif,-0.0009006597,-1.09096107740981e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe5CoSiIr_relaxed.cif,-0.18076319,Fe5CoSiIr,8.0,0.0
InvDesFlow-AL-DPO,HgPbBr4_relaxed.cif,0.99739957,-0.3214366662009042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgPbBr4_relaxed.cif,-0.74780893,HgPbBr4,2.6666666666666665,1.699673171197595
InvDesFlow-AL-DPO,ErTmZnHg_relaxed.cif,-0.0012771636,-5.0603540582600934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTmZnHg_relaxed.cif,-0.3948884,ErTmZnHg,8.0,0.0
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InvDesFlow-AL-DPO,HfTiSnO6_relaxed.cif,0.9987726,-1.9398693162038826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTiSnO6_relaxed.cif,-3.1001854,HfTiSnO6,4.0,1.4142135623730951
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InvDesFlow-AL-DPO,In4Sn3AsI4_relaxed.cif,0.99909794,-0.0501848888658252,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In4Sn3AsI4_relaxed.cif,-0.38598448,In4Sn3AsI4,3.5833333333333335,1.114924013354971
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InvDesFlow-AL-DPO,Ho4BiRh_relaxed.cif,-0.0011698008,-0.3894954931294907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho4BiRh_relaxed.cif,-0.67469525,Ho4BiRh,4.333333333333333,3.34995854037363
InvDesFlow-AL-DPO,HoTm2ZrO6_relaxed.cif,1.0004673,-0.0390152608174983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoTm2ZrO6_relaxed.cif,-3.9129589,HoTm2ZrO6,4.8,0.9797958971132713
InvDesFlow-AL-DPO,HgTe(PO4)2_relaxed.cif,0.991858,-1.5670669751887245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgTe(PO4)2_relaxed.cif,-2.01524,HgTe(PO4)2,1.8333333333333333,1.2801909579781012
InvDesFlow-AL-DPO,GdZr16Sn_relaxed.cif,0.000513304,-0.422524489143247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdZr16Sn_relaxed.cif,-0.015861198,GdZr16Sn,8.0,2.211083193570267
InvDesFlow-AL-DPO,InRh11_relaxed.cif,-0.0025083087,-1.58870086089613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InRh11_relaxed.cif,-0.04949896,InRh11,12.0,0.0
InvDesFlow-AL-DPO,GdCdAu_relaxed.cif,-0.0010807067,-6.891524483750706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdCdAu_relaxed.cif,-0.650836,GdCdAu,7.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,Hf2Tl3CrS6_relaxed.cif,0.003249731,-0.3381766472266127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2Tl3CrS6_relaxed.cif,-1.3026509,Hf2Tl3CrS6,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Ga2BPt2_relaxed.cif,-0.0013462789,-0.0474089039121809,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2BPt2_relaxed.cif,-0.45053163,Ga2BPt2,3.6,1.4282856857085702
InvDesFlow-AL-DPO,H10NO7_relaxed.cif,0.9983791,-1.865385422092756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H10NO7_relaxed.cif,-1.2227494,H10NO7,1.3333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,H10I3N2O_relaxed.cif,0.9988755,-0.173585216061671,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H10I3N2O_relaxed.cif,-0.5693708,H10I3N2O,1.4375,0.8637671850678283
InvDesFlow-AL-DPO,GaCoMoRh_relaxed.cif,-0.00061972067,-2.7348053942597885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaCoMoRh_relaxed.cif,-0.28950423,GaCoMoRh,12.0,0.0
InvDesFlow-AL-DPO,GaAuI_relaxed.cif,0.00024240091,-0.8088934274133918,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaAuI_relaxed.cif,-0.4771837,GaAuI,3.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,H14BrN4_relaxed.cif,0.9991406,-0.1782600737912326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H14BrN4_relaxed.cif,-0.43344045,H14BrN4,1.631578947368421,1.2230473724865525
InvDesFlow-AL-DPO,EuY2Zn2Cd3_relaxed.cif,-0.0014414527,-8.728161292971937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuY2Zn2Cd3_relaxed.cif,-0.36331633,EuY2Zn2Cd3,7.5,1.3228756555322954
InvDesFlow-AL-DPO,Fe3CoNi2_relaxed.cif,-7.6666474e-05,2.7768913596690256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe3CoNi2_relaxed.cif,-0.050525784,Fe3CoNi2,12.0,0.0
InvDesFlow-AL-DPO,Gd2CdCo2_relaxed.cif,-0.0008196533,-9.141313617039186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Gd2CdCo2_relaxed.cif,-0.24135554,Gd2CdCo2,3.6,2.244994432064365
InvDesFlow-AL-DPO,HoInPdRh_relaxed.cif,-0.00011298433,-0.0126320443230555,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoInPdRh_relaxed.cif,-0.7763685,HoInPdRh,8.75,0.4330127018922193
InvDesFlow-AL-DPO,GaIrPb_relaxed.cif,-0.0002194643,-6.539712565633514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaIrPb_relaxed.cif,-0.176907,GaIrPb,4.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,HoEr(Mg2Tl3)2_relaxed.cif,-0.00010002777,-4.452060187777537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoEr(Mg2Tl3)2_relaxed.cif,-0.16756006,HoEr(Mg2Tl3)2,8.0,0.0
InvDesFlow-AL-DPO,Ho2RuRh_relaxed.cif,0.0001588203,-8.6207778161624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2RuRh_relaxed.cif,-0.65732265,Ho2RuRh,8.0,0.0
InvDesFlow-AL-DPO,HoTl2InI6_relaxed.cif,1.0003703,-0.1381823121217313,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoTl2InI6_relaxed.cif,-1.1879518,HoTl2InI6,2.9,2.364318083507378
InvDesFlow-AL-DPO,Ho2Fe4BC2_relaxed.cif,0.0001129061,-0.0759196522156566,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2Fe4BC2_relaxed.cif,-0.28218612,Ho2Fe4BC2,2.5555555555555554,1.8324913891634047
InvDesFlow-AL-DPO,ErTmAgPt_relaxed.cif,-0.00045360625,-0.86218824587962,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTmAgPt_relaxed.cif,-0.84370744,ErTmAgPt,8.0,0.0
InvDesFlow-AL-DPO,Ga2Pd17_relaxed.cif,5.269423e-05,-0.7087918102304953,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2Pd17_relaxed.cif,-0.23252109,Ga2Pd17,8.631578947368421,1.6290302674254908
InvDesFlow-AL-DPO,HfH10O9_relaxed.cif,0.99838924,-1.371400803837113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfH10O9_relaxed.cif,-1.5888376,HfH10O9,1.3,0.714142842854285
InvDesFlow-AL-DPO,InPb7_relaxed.cif,-0.0010510385,-3.778755884645366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InPb7_relaxed.cif,-0.022056341,InPb7,12.0,0.0
InvDesFlow-AL-DPO,ErTmIr2_relaxed.cif,-0.0001042746,-1.0636910058845936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTmIr2_relaxed.cif,-0.90572095,ErTmIr2,8.0,0.0
InvDesFlow-AL-DPO,Ho4MgCo2_relaxed.cif,-0.0016727224,-2.2237172480526272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho4MgCo2_relaxed.cif,-0.18295887,Ho4MgCo2,2.0,0.9258200997725514
InvDesFlow-AL-DPO,In2AgSn3_relaxed.cif,0.0007946417,-0.3095226893558185,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In2AgSn3_relaxed.cif,-0.003681466,In2AgSn3,7.5,2.565800719723442
InvDesFlow-AL-DPO,H14IO2_relaxed.cif,0.9995698,-0.2253981664509797,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H14IO2_relaxed.cif,-0.5895854,H14IO2,1.1764705882352942,0.3812200410828153
InvDesFlow-AL-DPO,Ga13Ag2_relaxed.cif,-0.00060361624,-0.0106790470807356,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga13Ag2_relaxed.cif,0.0886319,Ga13Ag2,11.2,0.3999999999999999
InvDesFlow-AL-DPO,H7NO_relaxed.cif,0.99915516,-1.2383711910523476,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H7NO_relaxed.cif,-0.9075463,H7NO,1.4444444444444444,0.9558139185602919
InvDesFlow-AL-DPO,H7PbF11_relaxed.cif,1.0016326,-0.723728535820794,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H7PbF11_relaxed.cif,-1.9427359,H7PbF11,1.1578947368421053,0.6698906348083083
InvDesFlow-AL-DPO,Ho2MgPtO6_relaxed.cif,0.99730015,-3.423087175871486,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2MgPtO6_relaxed.cif,-2.8743289,Ho2MgPtO6,3.6,1.6248076809271923
InvDesFlow-AL-DPO,Ga5Au13_relaxed.cif,0.0002726391,-0.0041559116225064,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga5Au13_relaxed.cif,-0.095319174,Ga5Au13,5.444444444444445,1.7708197167232473
InvDesFlow-AL-DPO,Ga2Cu2PdRu_relaxed.cif,0.00036223978,-0.6451533451878376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2Cu2PdRu_relaxed.cif,-0.27769017,Ga2Cu2PdRu,6.5,4.958158260214505
InvDesFlow-AL-DPO,Eu2CdAu_relaxed.cif,-0.0008839406,-3.725173529772901e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Eu2CdAu_relaxed.cif,-0.54340047,Eu2CdAu,8.0,0.0
InvDesFlow-AL-DPO,Ho4CBr5_relaxed.cif,-0.0016210936,-7.72296265672029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho4CBr5_relaxed.cif,-1.7270411,Ho4CBr5,2.8,1.4000000000000001
InvDesFlow-AL-DPO,Ho(GaRu)2_relaxed.cif,-0.002537515,-1.1930388502412225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho(GaRu)2_relaxed.cif,-0.55171883,Ho(GaRu)2,7.2,5.418486873657627
InvDesFlow-AL-DPO,Fe4Ir_relaxed.cif,-0.0010125749,-1.884712501923928e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe4Ir_relaxed.cif,-0.0509606,Fe4Ir,8.0,0.0
InvDesFlow-AL-DPO,InAg7Se6_relaxed.cif,1.0007434,-0.5504160287370263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InAg7Se6_relaxed.cif,-0.09294512,InAg7Se6,4.714285714285714,1.0301575072754254
InvDesFlow-AL-DPO,HfZn2H8Pd_relaxed.cif,0.0008711368,-0.8805987433804318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZn2H8Pd_relaxed.cif,-0.1903947,HfZn2H8Pd,2.6666666666666665,1.3743685418725535
InvDesFlow-AL-DPO,GaB5O13_relaxed.cif,0.99841666,-0.159120410140359,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaB5O13_relaxed.cif,-2.0407116,GaB5O13,1.9473684210526316,1.1458705819514339
InvDesFlow-AL-DPO,HoEr3_relaxed.cif,-0.00093704835,-0.3917571955176797,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoEr3_relaxed.cif,0.014344409,HoEr3,12.0,0.0
InvDesFlow-AL-DPO,GeH11SO3_relaxed.cif,0.9994006,-1.6496302793954023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GeH11SO3_relaxed.cif,-0.70435333,GeH11SO3,1.5625,0.9333240326917549
InvDesFlow-AL-DPO,Ga(NCl4)3_relaxed.cif,1.0004102,-0.0711344887558542,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga(NCl4)3_relaxed.cif,-0.5916378,Ga(NCl4)3,1.5,0.9354143466934853
InvDesFlow-AL-DPO,FePdPt_relaxed.cif,-0.00017084554,-0.0119233566556001,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FePdPt_relaxed.cif,-0.1640555,FePdPt,12.0,0.0
InvDesFlow-AL-DPO,Hf2Ag2HgS5_relaxed.cif,0.99931157,-0.4247927734191176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2Ag2HgS5_relaxed.cif,-1.23687,Hf2Ag2HgS5,3.9,1.374772708486752
InvDesFlow-AL-DPO,In3Hg2Pb3_relaxed.cif,0.00036732107,-0.0038907897790302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In3Hg2Pb3_relaxed.cif,-0.040081307,In3Hg2Pb3,7.75,3.307189138830738
InvDesFlow-AL-DPO,GdCdSe3O7_relaxed.cif,0.99995065,-0.2871607560740247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdCdSe3O7_relaxed.cif,-1.8830037,GdCdSe3O7,1.9166666666666667,1.3202482931462383
InvDesFlow-AL-DPO,In3Ag(SnTe)2_relaxed.cif,1.8686056e-05,-6.73059524290152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In3Ag(SnTe)2_relaxed.cif,-0.17540528,In3Ag(SnTe)2,7.0,1.0
InvDesFlow-AL-DPO,GaFeMoW_relaxed.cif,0.00053749606,-0.7230368187108741,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaFeMoW_relaxed.cif,-0.0531563,GaFeMoW,8.0,0.0
InvDesFlow-AL-DPO,H7Pt2_relaxed.cif,-0.0009008944,-4.486710359518133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H7Pt2_relaxed.cif,-0.110801965,H7Pt2,2.0,0.6666666666666666
InvDesFlow-AL-DPO,InAgSn2F8_relaxed.cif,0.99979734,-0.7208554666845363,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InAgSn2F8_relaxed.cif,-2.4610415,InAgSn2F8,2.3333333333333335,1.4337208778404378
InvDesFlow-AL-DPO,HoErTlNi_relaxed.cif,-0.0014347732,-0.8033199254387915,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoErTlNi_relaxed.cif,-0.4161707,HoErTlNi,7.25,3.112474899497183
InvDesFlow-AL-DPO,Ho8Tl2Hg_relaxed.cif,-0.0012881234,-3.2710874386238044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho8Tl2Hg_relaxed.cif,-0.2457618,Ho8Tl2Hg,5.636363636363637,1.822721605069402
InvDesFlow-AL-DPO,H3N4O11_relaxed.cif,0.99841964,-0.6202221265123871,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H3N4O11_relaxed.cif,-0.7589257,H3N4O11,1.1666666666666667,0.3726779962499649
InvDesFlow-AL-DPO,HoCdRh2_relaxed.cif,-0.0009809285,-1.4662706213550445,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoCdRh2_relaxed.cif,-0.5745823,HoCdRh2,8.0,1.8708286933869707
InvDesFlow-AL-DPO,In7SnHg3_relaxed.cif,0.00032922626,-0.2679700000778724,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In7SnHg3_relaxed.cif,-0.043037653,In7SnHg3,7.090909090909091,1.1642044068059725
InvDesFlow-AL-DPO,In4Hg3Te4_relaxed.cif,-0.0005800687,-0.0634012690131805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In4Hg3Te4_relaxed.cif,-0.21914333,In4Hg3Te4,3.8181818181818183,1.6958871005616027
InvDesFlow-AL-DPO,H2Pd_relaxed.cif,-0.000598453,-0.8612189426071382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H2Pd_relaxed.cif,-0.13387965,H2Pd,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,HfZrZnCuNi_relaxed.cif,-0.0009957403,-1.084594517172909,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZrZnCuNi_relaxed.cif,-0.33909547,HfZrZnCuNi,6.0,3.03315017762062
InvDesFlow-AL-DPO,H10ClO3_relaxed.cif,0.99980426,-0.435857432812293,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H10ClO3_relaxed.cif,-0.9439292,H10ClO3,1.2142857142857142,0.41032590332414487
InvDesFlow-AL-DPO,H10(IN)3_relaxed.cif,1.0006074,-0.1761134425023742,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H10(IN)3_relaxed.cif,-0.4865038,H10(IN)3,2.0,1.3228756555322954
InvDesFlow-AL-DPO,Hf4CoRh_relaxed.cif,-0.0015122406,-5.9194132899384463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf4CoRh_relaxed.cif,-0.47426084,Hf4CoRh,6.0,2.8284271247461903
InvDesFlow-AL-DPO,HfTiCd2Pt_relaxed.cif,-0.0017133914,-1.209997309932238,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTiCd2Pt_relaxed.cif,-0.3802126,HfTiCd2Pt,6.4,3.0397368307141326
InvDesFlow-AL-DPO,In6SnHg2_relaxed.cif,0.0014334396,-0.1205212018632538,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In6SnHg2_relaxed.cif,-0.01923713,In6SnHg2,8.0,1.3333333333333333
InvDesFlow-AL-DPO,InHF2_relaxed.cif,0.99818027,-1.558517639338384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InHF2_relaxed.cif,-1.9086356,InHF2,2.5,2.0615528128088303
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InvDesFlow-AL-DPO,Hf2Zr2ScPt_relaxed.cif,-0.00032887608,-1.4024455387274015,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2Zr2ScPt_relaxed.cif,-0.388803,Hf2Zr2ScPt,6.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,Ho8Cu2Te4AsSe_relaxed.cif,0.0034890287,-6.81744895327084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho8Cu2Te4AsSe_relaxed.cif,-1.2882547,Ho8Cu2Te4AsSe,5.75,0.6614378277661477
InvDesFlow-AL-DPO,HoErRh2_relaxed.cif,-0.0008538291,-8.703451815217436e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoErRh2_relaxed.cif,-0.9309945,HoErRh2,8.0,0.0
InvDesFlow-AL-DPO,ErTmGaGe_relaxed.cif,-0.00037448108,-0.0966203733563192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTmGaGe_relaxed.cif,-0.7705592,ErTmGaGe,4.5,2.5
InvDesFlow-AL-DPO,Hf4MnAlCo4_relaxed.cif,-0.0016540587,-1.1689611902130405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf4MnAlCo4_relaxed.cif,-0.45892122,Hf4MnAlCo4,8.4,0.4898979485566356
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InvDesFlow-AL-DPO,HfZrZnBiO6_relaxed.cif,0.99714196,-0.7943951021595954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZrZnBiO6_relaxed.cif,-2.924209,HfZrZnBiO6,2.1,0.8306623862918074
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InvDesFlow-AL-DPO,Ho3Tm2Tl5_relaxed.cif,-0.00044468418,-7.474820885416208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Tm2Tl5_relaxed.cif,-0.31273392,Ho3Tm2Tl5,8.0,0.0
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InvDesFlow-AL-DPO,H2NClO6_relaxed.cif,0.0037857518,-1.394369322284858,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H2NClO6_relaxed.cif,-0.774969,H2NClO6,1.2,0.4
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InvDesFlow-AL-DPO,Fe8CoNi4Pt_relaxed.cif,-0.00022962317,-0.0239977093833806,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe8CoNi4Pt_relaxed.cif,-0.08070422,Fe8CoNi4Pt,12.0,0.0
InvDesFlow-AL-DPO,HfGa5Co2_relaxed.cif,-0.0011981949,-6.630394347492163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfGa5Co2_relaxed.cif,-0.37150842,HfGa5Co2,7.0,3.3166247903554
InvDesFlow-AL-DPO,HfHRu2Rh_relaxed.cif,-0.002793733,-1.0284543277006509e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfHRu2Rh_relaxed.cif,-0.39417887,HfHRu2Rh,4.8,3.919183588453085
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InvDesFlow-AL-DPO,HfTiRh2_relaxed.cif,-0.0017128736,-8.935813128919643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTiRh2_relaxed.cif,-0.8378247,HfTiRh2,9.0,1.7320508075688772
InvDesFlow-AL-DPO,Ho(IrPt)2_relaxed.cif,-0.00081797317,-0.3473498664529513,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho(IrPt)2_relaxed.cif,-0.5292314,Ho(IrPt)2,6.4,3.7202150475476548
InvDesFlow-AL-DPO,GaPPt4_relaxed.cif,-0.00030913204,-0.8791547888150525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaPPt4_relaxed.cif,-0.51816684,GaPPt4,5.333333333333333,1.885618083164127
InvDesFlow-AL-DPO,GaSe13_relaxed.cif,0.99871314,-0.0468284697772579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaSe13_relaxed.cif,-0.42954162,GaSe13,2.142857142857143,0.6388765649999398
InvDesFlow-AL-DPO,FeAu3_relaxed.cif,0.0009135157,-7.571428568184802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeAu3_relaxed.cif,0.08347127,FeAu3,9.75,2.0463381929681126
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InvDesFlow-AL-DPO,In3Sn5IrRh_relaxed.cif,0.0010424852,-0.0200817765071098,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In3Sn5IrRh_relaxed.cif,-0.23563197,In3Sn5IrRh,4.4,2.90516780926679
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InvDesFlow-AL-DPO,HfMnNbCr_relaxed.cif,0.00015461817,-6.264222869660059e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfMnNbCr_relaxed.cif,-0.051436365,HfMnNbCr,8.0,0.0
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InvDesFlow-AL-DPO,Fe2IrOs_relaxed.cif,-0.0004905611,-0.1004796265053575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe2IrOs_relaxed.cif,-0.06012343,Fe2IrOs,12.0,0.0
InvDesFlow-AL-DPO,HoAlCdAg_relaxed.cif,-0.0002485253,-0.7589965611925126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoAlCdAg_relaxed.cif,-0.2715269,HoAlCdAg,8.0,0.0
InvDesFlow-AL-DPO,Ho8Te4HC3_relaxed.cif,-0.00017761439,6.385171106733015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho8Te4HC3_relaxed.cif,-1.0622953,Ho8Te4HC3,4.0,1.8371173070873836
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InvDesFlow-AL-DPO,GaPtPb_relaxed.cif,0.00026849657,-8.520625243847697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaPtPb_relaxed.cif,-0.36540186,GaPtPb,6.333333333333333,2.0548046676563256
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InvDesFlow-AL-DPO,Ho7(ScSn)2_relaxed.cif,0.00010975823,-0.167210709403386,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho7(ScSn)2_relaxed.cif,-0.30972067,Ho7(ScSn)2,7.454545454545454,1.9708621262435273
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InvDesFlow-AL-DPO,GdH7SO9_relaxed.cif,0.9984478,-0.6579025187844438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdH7SO9_relaxed.cif,-1.7972885,GdH7SO9,1.6666666666666667,1.1055415967851332
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InvDesFlow-AL-DPO,FeAgPdPt_relaxed.cif,0.00018076226,-4.80107932523661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/FeAgPdPt_relaxed.cif,-0.0054030716,FeAgPdPt,12.0,0.0
InvDesFlow-AL-DPO,Hg3S16Cl_relaxed.cif,0.99776876,-0.0250432695255344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg3S16Cl_relaxed.cif,-0.45978707,Hg3S16Cl,1.45,0.7399324293474372
InvDesFlow-AL-DPO,Hf3ZrO8_relaxed.cif,0.9980674,-0.9417546093632828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf3ZrO8_relaxed.cif,-3.950989,Hf3ZrO8,4.0,1.4142135623730951
InvDesFlow-AL-DPO,In(Hg2Pb)2_relaxed.cif,-0.003602296,-6.32091392170096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In(Hg2Pb)2_relaxed.cif,-0.06913576,In(Hg2Pb)2,6.857142857142857,0.989743318610787
InvDesFlow-AL-DPO,Hf2FeRh_relaxed.cif,-0.00038188323,-9.46544946593534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2FeRh_relaxed.cif,-0.5981194,Hf2FeRh,8.0,0.0
InvDesFlow-AL-DPO,Ho3Tm3PdRu2_relaxed.cif,0.0004104972,-5.2471755437388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho3Tm3PdRu2_relaxed.cif,-0.5047765,Ho3Tm3PdRu2,4.666666666666667,2.6246692913372702
InvDesFlow-AL-DPO,HfBeNbMo_relaxed.cif,0.000102136284,-1.4848315616661991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfBeNbMo_relaxed.cif,-0.16156131,HfBeNbMo,6.75,1.7853571071357126
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InvDesFlow-AL-DPO,H6Cl5O_relaxed.cif,1.0058591,-0.3881457571701034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H6Cl5O_relaxed.cif,-0.5601436,H6Cl5O,1.3333333333333333,0.6236095644623235
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InvDesFlow-AL-DPO,Ho2CoH6_relaxed.cif,-0.0014207028,-1.104662848632925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2CoH6_relaxed.cif,-0.6797683,Ho2CoH6,4.0,4.546060565661952
InvDesFlow-AL-DPO,InAs_relaxed.cif,-0.0009904392,-0.1413164845706917,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InAs_relaxed.cif,-0.16614892,InAs,4.0,0.0
InvDesFlow-AL-DPO,HfMgTaAu_relaxed.cif,0.00028136,-0.0911988191826752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfMgTaAu_relaxed.cif,-0.26002377,HfMgTaAu,12.0,0.0
InvDesFlow-AL-DPO,H14I3BrN2_relaxed.cif,1.0001937,-0.8730297082179703,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H14I3BrN2_relaxed.cif,-0.052626923,H14I3BrN2,1.3,0.7810249675906655
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InvDesFlow-AL-DPO,HoBe2Ru2Au_relaxed.cif,-0.0011294633,3.866191762368355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoBe2Ru2Au_relaxed.cif,-0.39749122,HoBe2Ru2Au,4.333333333333333,1.699673171197595
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InvDesFlow-AL-DPO,Ga4HgF15_relaxed.cif,1.0013273,-0.6318325855860725,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga4HgF15_relaxed.cif,-2.6986651,Ga4HgF15,2.6,1.8275666882497066
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InvDesFlow-AL-DPO,GaFe2OsN_relaxed.cif,-0.0003311187,-0.4160434835102974,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaFe2OsN_relaxed.cif,-0.14314823,GaFe2OsN,4.8,3.919183588453085
InvDesFlow-AL-DPO,HfAs2_relaxed.cif,-0.0018350855,-8.145631714871264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfAs2_relaxed.cif,-0.6359056,HfAs2,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,HfCo2HRu_relaxed.cif,-0.0021646172,-2.107173714436929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfCo2HRu_relaxed.cif,-0.31156427,HfCo2HRu,4.8,3.919183588453085
InvDesFlow-AL-DPO,Hf2BeCu_relaxed.cif,-0.001146961,-1.2274474654491083,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2BeCu_relaxed.cif,-0.18207845,Hf2BeCu,4.5,2.5
InvDesFlow-AL-DPO,Ho2Al4Ni3Ir_relaxed.cif,-0.00049669296,-9.108341573962797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2Al4Ni3Ir_relaxed.cif,-0.73776853,Ho2Al4Ni3Ir,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ga2AuBr8_relaxed.cif,0.9981873,-1.2760393186927428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga2AuBr8_relaxed.cif,-1.0903865,Ga2AuBr8,2.1818181818181817,1.192261549873091
InvDesFlow-AL-DPO,HSe3F5_relaxed.cif,0.9987941,-5.496004760317568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HSe3F5_relaxed.cif,-1.598002,HSe3F5,1.4444444444444444,0.6849348892187752
InvDesFlow-AL-DPO,Ho6AlGa2_relaxed.cif,-0.0013769083,-9.113312078989969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho6AlGa2_relaxed.cif,-0.38967937,Ho6AlGa2,3.3333333333333335,1.9436506316150999
InvDesFlow-AL-DPO,H4Cl2O_relaxed.cif,0.9994792,-2.085950229768184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H4Cl2O_relaxed.cif,-0.8678566,H4Cl2O,1.3571428571428572,0.6102859818083951
InvDesFlow-AL-DPO,H6IN3_relaxed.cif,0.99828947,-0.4165118528566655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H6IN3_relaxed.cif,-0.2416006,H6IN3,1.4,0.66332495807108
InvDesFlow-AL-DPO,Eu3ClO4_relaxed.cif,-0.0029515289,-1.7132460368517075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Eu3ClO4_relaxed.cif,-3.0928366,Eu3ClO4,6.0,4.0
InvDesFlow-AL-DPO,Gd3AsO_relaxed.cif,-0.0009697564,-2.8905939222343178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Gd3AsO_relaxed.cif,-1.9128919,Gd3AsO,4.8,3.919183588453085
InvDesFlow-AL-DPO,HfZrCdIr_relaxed.cif,-0.0008512512,-0.2853785254090599,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZrCdIr_relaxed.cif,-0.5571406,HfZrCdIr,10.0,2.0
InvDesFlow-AL-DPO,InGaAsBr6_relaxed.cif,0.9979031,-2.7624417284482745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InGaAsBr6_relaxed.cif,-0.8739228,InGaAsBr6,2.0,1.0540925533894598
InvDesFlow-AL-DPO,Ho6AsCS3Br_relaxed.cif,-0.0014191642,1.1693128256764657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho6AsCS3Br_relaxed.cif,-1.7799605,Ho6AsCS3Br,4.833333333333333,1.724013405464767
InvDesFlow-AL-DPO,HfCdAg_relaxed.cif,-0.0024003834,-4.3944214041758686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfCdAg_relaxed.cif,0.0066593885,HfCdAg,8.0,4.242640687119285
InvDesFlow-AL-DPO,HgB3F12_relaxed.cif,1.000928,-0.4684229083742439,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgB3F12_relaxed.cif,-2.8741329,HgB3F12,1.875,1.5761900266148114
InvDesFlow-AL-DPO,InBi7_relaxed.cif,0.0015822351,-0.0143336067009944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InBi7_relaxed.cif,-0.031861514,InBi7,4.8125,1.0135796712641785
InvDesFlow-AL-DPO,Hf2Mn3Os_relaxed.cif,-0.001524929,-8.127531767465326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf2Mn3Os_relaxed.cif,-0.37740856,Hf2Mn3Os,8.333333333333334,5.467073155618908
InvDesFlow-AL-DPO,In16GaHg3_relaxed.cif,-0.00028987974,-0.0399868184462109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In16GaHg3_relaxed.cif,-0.04483822,In16GaHg3,10.35,1.152171862180291
InvDesFlow-AL-DPO,Fe3(NiPt2)2_relaxed.cif,-0.00020680949,-0.0418392367542817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe3(NiPt2)2_relaxed.cif,-0.17190154,Fe3(NiPt2)2,12.0,0.0
InvDesFlow-AL-DPO,H5SO6_relaxed.cif,0.9993334,-0.7791277281429335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H5SO6_relaxed.cif,-1.5926663,H5SO6,1.5833333333333333,0.9537935951882998
InvDesFlow-AL-DPO,HfNb2GaCuSe8_relaxed.cif,0.0012571514,-0.0260640635022361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfNb2GaCuSe8_relaxed.cif,-0.9122306,HfNb2GaCuSe8,3.1538461538461537,1.2917581249035897
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InvDesFlow-AL-DPO,InBi5Pb3_relaxed.cif,0.0009943917,-0.0657984922407771,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InBi5Pb3_relaxed.cif,-0.031929523,InBi5Pb3,10.0,1.1547005383792515
InvDesFlow-AL-DPO,HoMgIn_relaxed.cif,-0.0012469217,-0.0984776552115386,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoMgIn_relaxed.cif,-0.29353812,HoMgIn,12.0,0.0
InvDesFlow-AL-DPO,GeTe_relaxed.cif,1.0003366,-0.1892107736260366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GeTe_relaxed.cif,-0.014347672,GeTe,3.0,0.0
InvDesFlow-AL-DPO,Eu2SnP_relaxed.cif,0.0003938079,-0.0388082710468807,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Eu2SnP_relaxed.cif,-0.9907241,Eu2SnP,2.0,1.224744871391589
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InvDesFlow-AL-DPO,H12O7_relaxed.cif,0.9981179,-0.5323500735489578,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H12O7_relaxed.cif,-1.2669053,H12O7,1.4210526315789473,0.5907880084379907
InvDesFlow-AL-DPO,H2F3_relaxed.cif,0.9997692,-1.4695439108645196,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H2F3_relaxed.cif,-1.5844773,H2F3,1.0,0.0
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InvDesFlow-AL-DPO,Ge(TeIr)2_relaxed.cif,0.99777234,-0.1547666172318343,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ge(TeIr)2_relaxed.cif,-0.30027577,Ge(TeIr)2,3.6,1.1135528725660044
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InvDesFlow-AL-DPO,In4Ga3Sn5_relaxed.cif,0.001194831,-0.0116783135837988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In4Ga3Sn5_relaxed.cif,-0.009545222,In4Ga3Sn5,8.916666666666666,1.114924013354971
InvDesFlow-AL-DPO,GaGePdRh_relaxed.cif,0.0009949654,-0.7829424108191655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GaGePdRh_relaxed.cif,-0.56513083,GaGePdRh,8.0,0.0
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InvDesFlow-AL-DPO,HoB2_relaxed.cif,-0.000619933,-1.7925067226469017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoB2_relaxed.cif,-0.6115283,HoB2,6.0,4.242640687119285
InvDesFlow-AL-DPO,In2SBr3_relaxed.cif,0.9984119,-1.6611472874144817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/In2SBr3_relaxed.cif,-0.9552903,In2SBr3,3.6666666666666665,1.4907119849998598
InvDesFlow-AL-DPO,HoTlZn_relaxed.cif,-0.0012287907,-6.362975982690127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoTlZn_relaxed.cif,-0.32181364,HoTlZn,5.666666666666667,2.0548046676563256
InvDesFlow-AL-DPO,Ho2Co5B4_relaxed.cif,-0.0015141368,-2.5733611730891974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2Co5B4_relaxed.cif,-0.521404,Ho2Co5B4,5.818181818181818,2.2489667048823603
InvDesFlow-AL-DPO,InAgPb3_relaxed.cif,-1.744181e-05,-0.0165950300220378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InAgPb3_relaxed.cif,-0.023637652,InAgPb3,5.6,2.727636339397171
InvDesFlow-AL-DPO,Ho(HgPd2)3_relaxed.cif,-0.0005247444,-4.1629125343895177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho(HgPd2)3_relaxed.cif,-0.43649757,Ho(HgPd2)3,11.2,1.3266499161421599
InvDesFlow-AL-DPO,HfNiRuPt_relaxed.cif,-0.001076974,-8.626933972264359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfNiRuPt_relaxed.cif,-0.73279166,HfNiRuPt,12.0,0.0
InvDesFlow-AL-DPO,HgPb9_relaxed.cif,-0.0036707371,-5.564675875869943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HgPb9_relaxed.cif,-0.052141592,HgPb9,12.0,0.0
InvDesFlow-AL-DPO,GdBi_relaxed.cif,-0.0009873249,-5.219437870865599e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdBi_relaxed.cif,-1.1901655,GdBi,6.0,0.0
InvDesFlow-AL-DPO,Ho2PtRh_relaxed.cif,-0.0010031946,-4.9019732790170526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho2PtRh_relaxed.cif,-1.1096579,Ho2PtRh,8.0,0.0
InvDesFlow-AL-DPO,HfTiNbMo_relaxed.cif,0.0005042106,-0.3790709239893157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTiNbMo_relaxed.cif,-0.052361757,HfTiNbMo,3.75,2.680951323690902
InvDesFlow-AL-DPO,HfTaZnRu_relaxed.cif,-0.0005054362,-0.2647446229471717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTaZnRu_relaxed.cif,-0.33635187,HfTaZnRu,7.5,1.5
InvDesFlow-AL-DPO,H8NO9_relaxed.cif,0.9994432,-1.300643001825266,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H8NO9_relaxed.cif,-0.97816527,H8NO9,1.3888888888888888,0.5905636562630361
InvDesFlow-AL-DPO,InH6F11_relaxed.cif,1.0019437,-1.881011257931568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/InH6F11_relaxed.cif,-1.9199513,InH6F11,1.5555555555555556,1.3833221775543036
InvDesFlow-AL-DPO,ErTlPbCl6_relaxed.cif,1.0021447,-0.3613866124944525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTlPbCl6_relaxed.cif,-2.029933,ErTlPbCl6,2.6666666666666665,2.357022603955158
InvDesFlow-AL-DPO,HfMgZr2H7_relaxed.cif,-0.00068295375,-0.0736877628205244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfMgZr2H7_relaxed.cif,-0.5083468,HfMgZr2H7,5.090909090909091,1.7814470856604931
InvDesFlow-AL-DPO,HoMg2Ag_relaxed.cif,0.00015418977,-9.9645831554078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoMg2Ag_relaxed.cif,-0.19233225,HoMg2Ag,8.0,0.0
InvDesFlow-AL-DPO,GdSe15_relaxed.cif,0.9986508,-0.214329957680395,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/GdSe15_relaxed.cif,-0.6682998,GdSe15,2.0625,1.3448396744593758
InvDesFlow-AL-DPO,Fe2H7O6_relaxed.cif,0.9979434,-1.087021548623568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe2H7O6_relaxed.cif,-1.4675542,Fe2H7O6,1.7333333333333334,1.6918103387266026
InvDesFlow-AL-DPO,Ho8CuPd2_relaxed.cif,0.00024500862,-6.54719809390791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ho8CuPd2_relaxed.cif,-0.40962073,Ho8CuPd2,2.909090909090909,1.7814470856604934
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InvDesFlow-AL-DPO,EuAlZn_relaxed.cif,-0.0003119409,-1.0253254399308109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/EuAlZn_relaxed.cif,-0.32472008,EuAlZn,6.0,2.8284271247461903
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InvDesFlow-AL-DPO,HfZrAu_relaxed.cif,0.00058307126,-1.4530383523370864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfZrAu_relaxed.cif,-0.39880008,HfZrAu,6.0,1.4142135623730951
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InvDesFlow-AL-DPO,H3Br6N_relaxed.cif,0.9997916,-1.5057742518903237,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H3Br6N_relaxed.cif,-0.13432781,H3Br6N,1.1,0.3
InvDesFlow-AL-DPO,Hf4BeIn_relaxed.cif,-0.0011543073,-0.4687598218161006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hf4BeIn_relaxed.cif,-0.1313722,Hf4BeIn,3.3333333333333335,2.981423969999719
InvDesFlow-AL-DPO,ErTl2Ni_relaxed.cif,-0.0010552332,-7.421778268079058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/ErTl2Ni_relaxed.cif,-0.23047206,ErTl2Ni,5.0,2.0
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InvDesFlow-AL-DPO,Fe16CoGe_relaxed.cif,-0.00076183304,5.134206381259213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe16CoGe_relaxed.cif,-0.04964392,Fe16CoGe,7.555555555555555,0.49690399499995325
InvDesFlow-AL-DPO,Fe2CuF6_relaxed.cif,1.0012567,-0.3764014618980589,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe2CuF6_relaxed.cif,-2.3771758,Fe2CuF6,2.7777777777777777,1.082977149423218
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InvDesFlow-AL-DPO,HCl_relaxed.cif,1.0018183,-0.5246098706930273,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HCl_relaxed.cif,-0.33869463,HCl,1.0,0.0
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InvDesFlow-AL-DPO,Ga4CoRu_relaxed.cif,-0.00014060736,-0.8606317751120321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Ga4CoRu_relaxed.cif,-0.36916733,Ga4CoRu,5.666666666666667,2.4267032964268394
InvDesFlow-AL-DPO,HoTlCuS3_relaxed.cif,1.0029168,-0.112178862677636,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoTlCuS3_relaxed.cif,-1.3507358,HoTlCuS3,3.3333333333333335,2.1343747458109497
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InvDesFlow-AL-DPO,HoMgInAg_relaxed.cif,0.00030735135,-0.8811227753204819,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HoMgInAg_relaxed.cif,-0.30323023,HoMgInAg,8.0,0.0
InvDesFlow-AL-DPO,H4I3N3O8_relaxed.cif,0.97386205,-0.506411346846513,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/H4I3N3O8_relaxed.cif,-0.765223,H4I3N3O8,1.1666666666666667,0.5
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InvDesFlow-AL-DPO,HfTiMoRu_relaxed.cif,-0.0003265217,-1.0744970784851229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/HfTiMoRu_relaxed.cif,-0.4845963,HfTiMoRu,8.0,0.0
InvDesFlow-AL-DPO,Hg5Au9_relaxed.cif,0.0005251393,-0.185649610559873,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Hg5Au9_relaxed.cif,0.022339448,Hg5Au9,7.428571428571429,2.3517253761649033
InvDesFlow-AL-DPO,Fe6Co4Pt_relaxed.cif,-0.00046707317,-1.0278166652783888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part0/Fe6Co4Pt_relaxed.cif,-0.061030656,Fe6Co4Pt,8.0,0.0
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InvDesFlow-AL-DPO,BaLaTb2H12(IrPd)2_relaxed.cif,0.00044899806,-0.0024125627705762,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLaTb2H12(IrPd)2_relaxed.cif,-0.64794457,BaLaTb2H12(IrPd)2,4.2,4.261455150532504
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InvDesFlow-AL-DPO,Ba3Ca5N2_relaxed.cif,-0.0031711124,-0.020596711161129,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Ca5N2_relaxed.cif,-0.49209562,Ba3Ca5N2,2.1,1.3
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InvDesFlow-AL-DPO,BaCeS2_relaxed.cif,0.000111658126,-8.043144075644593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCeS2_relaxed.cif,-2.2629015,BaCeS2,6.0,0.0
InvDesFlow-AL-DPO,BaNa(CaHg2)2_relaxed.cif,-0.0017536804,-6.143473917240547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa(CaHg2)2_relaxed.cif,-0.48292723,BaNa(CaHg2)2,7.5,0.5
InvDesFlow-AL-DPO,Ca3P17_relaxed.cif,0.9996052,-0.0670433478536712,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3P17_relaxed.cif,-0.3119344,Ca3P17,3.05,1.4991664350564948
InvDesFlow-AL-DPO,BaTlIn5_relaxed.cif,-0.0008099079,-5.610523141596213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTlIn5_relaxed.cif,-0.25243157,BaTlIn5,7.428571428571429,1.8405855323893034
InvDesFlow-AL-DPO,Ba2NdNi3F12_relaxed.cif,1.0014758,-1.1916738769334991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NdNi3F12_relaxed.cif,-3.2486286,Ba2NdNi3F12,2.8333333333333335,2.266911751455907
InvDesFlow-AL-DPO,AgHgPdAu_relaxed.cif,0.0001604557,-5.967292872807225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHgPdAu_relaxed.cif,-0.0648979,AgHgPdAu,12.0,0.0
InvDesFlow-AL-DPO,BaTl2SnHgCl7_relaxed.cif,1.0015634,-0.0490581263101944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2SnHgCl7_relaxed.cif,-1.6366426,BaTl2SnHgCl7,2.8333333333333335,1.8181186857726188
InvDesFlow-AL-DPO,BaPdI_relaxed.cif,0.00014946237,-1.534660635863208,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaPdI_relaxed.cif,-0.8073313,BaPdI,2.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,Ba3DyH_relaxed.cif,-0.0014150813,-1.37720410479856e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3DyH_relaxed.cif,-0.20991363,Ba3DyH,3.2,2.4000000000000004
InvDesFlow-AL-DPO,Ba4HgPdI2_relaxed.cif,1.0011121,-0.6307746593602661,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4HgPdI2_relaxed.cif,-1.1031659,Ba4HgPdI2,4.5,1.5
InvDesFlow-AL-DPO,Ca2HgPt_relaxed.cif,-0.0017082319,-0.0049588165704541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2HgPt_relaxed.cif,-0.73068714,Ca2HgPt,8.0,1.0
InvDesFlow-AL-DPO,Ca2CoSi_relaxed.cif,0.00039480627,-9.905264832665253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CoSi_relaxed.cif,-0.37430888,Ca2CoSi,4.5,1.5
InvDesFlow-AL-DPO,AlCo3_relaxed.cif,-0.00036388636,-1.8638623564489727,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCo3_relaxed.cif,-0.28231248,AlCo3,8.0,0.0
InvDesFlow-AL-DPO,AgSnO2_relaxed.cif,-0.00017042458,-1.043971356447826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSnO2_relaxed.cif,-1.4258127,AgSnO2,5.0,2.1213203435596424
InvDesFlow-AL-DPO,BaSnPd2_relaxed.cif,0.00016975403,-2.80492190180367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSnPd2_relaxed.cif,-0.75068915,BaSnPd2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,BS5_relaxed.cif,0.99814904,-0.3722180185024387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BS5_relaxed.cif,-0.56606627,BS5,1.4166666666666667,0.7592027982620247
InvDesFlow-AL-DPO,Ba2Li2Au15_relaxed.cif,-0.0014595501,1.3439160109266102e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Li2Au15_relaxed.cif,-0.40237308,Ba2Li2Au15,9.052631578947368,4.2111841591363195
InvDesFlow-AL-DPO,BaHg4_relaxed.cif,-0.00059373304,-0.0025445979762289,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHg4_relaxed.cif,-0.3735153,BaHg4,6.2,2.9257477676655586
InvDesFlow-AL-DPO,Ba3TeAsS7_relaxed.cif,1.0005146,-0.0938865612327738,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3TeAsS7_relaxed.cif,-1.5036582,Ba3TeAsS7,2.9166666666666665,2.564447092238187
InvDesFlow-AL-DPO,Ba6SbAs2I3_relaxed.cif,0.99902546,-8.71155106579943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6SbAs2I3_relaxed.cif,-1.5489442,Ba6SbAs2I3,4.5,1.5
InvDesFlow-AL-DPO,Ag4SnS5_relaxed.cif,1.0003713,-1.0343732305492026,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4SnS5_relaxed.cif,-0.46755144,Ag4SnS5,5.2,0.39999999999999997
InvDesFlow-AL-DPO,BaDyTlIn_relaxed.cif,-0.0012086108,3.6255472854665714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaDyTlIn_relaxed.cif,-0.38861245,BaDyTlIn,7.5,2.8722813232690143
InvDesFlow-AL-DPO,AlCd(GaAu)2_relaxed.cif,0.00040687248,-0.0386808895689335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCd(GaAu)2_relaxed.cif,-0.24109295,AlCd(GaAu)2,6.0,1.1547005383792515
InvDesFlow-AL-DPO,BeCo2_relaxed.cif,-0.001768522,-1.6095724704956125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCo2_relaxed.cif,-0.15419266,BeCo2,8.0,0.0
InvDesFlow-AL-DPO,Ba3LiPt4_relaxed.cif,-0.0019687004,-0.031852173579642,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3LiPt4_relaxed.cif,-0.72241867,Ba3LiPt4,4.375,1.4086784586980805
InvDesFlow-AL-DPO,Ba4AuSI2_relaxed.cif,0.001576215,-7.186569491226498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4AuSI2_relaxed.cif,-1.597186,Ba4AuSI2,4.5,1.5
InvDesFlow-AL-DPO,AlAg2Au_relaxed.cif,-7.395074e-05,-7.509758598285238e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAg2Au_relaxed.cif,-0.14633612,AlAg2Au,10.0,1.4142135623730951
InvDesFlow-AL-DPO,AsPd4_relaxed.cif,0.00075337663,-1.0236206641631664e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPd4_relaxed.cif,-0.2836778,AsPd4,3.4,2.33238075793812
InvDesFlow-AL-DPO,Ag4Hg_relaxed.cif,0.0008904785,-6.47746415666089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4Hg_relaxed.cif,0.047984496,Ag4Hg,12.0,0.0
InvDesFlow-AL-DPO,Ba(SnCl4)2_relaxed.cif,1.001767,-0.4598183063324988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(SnCl4)2_relaxed.cif,-1.7880393,Ba(SnCl4)2,2.090909090909091,1.729663417312768
InvDesFlow-AL-DPO,AgIrO2_relaxed.cif,-0.0012602918,-2.6232677010996725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgIrO2_relaxed.cif,-0.5770856,AgIrO2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Al2B4O13_relaxed.cif,0.9998667,-0.0601867930757604,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2B4O13_relaxed.cif,-2.0652769,Al2B4O13,1.9473684210526316,1.190916684103659
InvDesFlow-AL-DPO,BaNa4Mn2F12_relaxed.cif,0.99992204,-0.7992796392173097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa4Mn2F12_relaxed.cif,-3.1047213,BaNa4Mn2F12,2.526315789473684,1.568385729026457
InvDesFlow-AL-DPO,Ca2Cd_relaxed.cif,-0.0026841983,-9.579963845414969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Cd_relaxed.cif,-0.26351833,Ca2Cd,7.333333333333333,2.748737083745107
InvDesFlow-AL-DPO,BaLaTl_relaxed.cif,-0.0006025061,-4.359789592656335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLaTl_relaxed.cif,-0.32881278,BaLaTl,4.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Ba2SrRuO6_relaxed.cif,1.0160472,-7.66984840684272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SrRuO6_relaxed.cif,-2.5255558,Ba2SrRuO6,2.8,2.227105745132009
InvDesFlow-AL-DPO,BaLiTlPS6Cl_relaxed.cif,0.99951124,-1.4915650067439428,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiTlPS6Cl_relaxed.cif,-1.2283388,BaLiTlPS6Cl,2.272727272727273,1.9582417480489105
InvDesFlow-AL-DPO,Ca4Bi2N_relaxed.cif,0.9994134,4.454981206172963e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Bi2N_relaxed.cif,-1.069257,Ca4Bi2N,4.285714285714286,3.3685217493004562
InvDesFlow-AL-DPO,Ba3La3Sn2Ir_relaxed.cif,9.876117e-05,-0.318771891888159,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3La3Sn2Ir_relaxed.cif,-0.5594636,Ba3La3Sn2Ir,4.0,2.943920288775949
InvDesFlow-AL-DPO,BePtRhW_relaxed.cif,-0.0010439232,-0.0940223308979258,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BePtRhW_relaxed.cif,-0.45888105,BePtRhW,7.0,3.3166247903554
InvDesFlow-AL-DPO,AlFeCoCu_relaxed.cif,0.00040943176,-1.1098485524571681e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFeCoCu_relaxed.cif,-0.22173068,AlFeCoCu,8.0,0.0
InvDesFlow-AL-DPO,BaLiPdF6_relaxed.cif,1.0014881,-0.0153095774172544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiPdF6_relaxed.cif,-2.8510354,BaLiPdF6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Ca3SnH_relaxed.cif,0.9575821,-0.7194800908765162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3SnH_relaxed.cif,-0.59463114,Ca3SnH,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba8In2Rh_relaxed.cif,-0.00092469156,-0.0942685404458277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8In2Rh_relaxed.cif,-0.20285183,Ba8In2Rh,4.7272727272727275,2.4896479886598457
InvDesFlow-AL-DPO,BaMnPd2_relaxed.cif,-0.00093258545,-4.485392996090785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMnPd2_relaxed.cif,-0.41650298,BaMnPd2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,BaNaHg4F12_relaxed.cif,1.0023118,-1.31396532829716e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaHg4F12_relaxed.cif,-2.2654035,BaNaHg4F12,3.7777777777777777,2.528845928164676
InvDesFlow-AL-DPO,Ca2MgCd2Pd5_relaxed.cif,-0.001100108,-7.356580871315174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MgCd2Pd5_relaxed.cif,-0.61001086,Ca2MgCd2Pd5,6.3,2.0518284528683193
InvDesFlow-AL-DPO,Ca2Al3Pd2_relaxed.cif,-0.0011871494,-8.72653870118311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al3Pd2_relaxed.cif,-0.7065325,Ca2Al3Pd2,4.857142857142857,0.6388765649999399
InvDesFlow-AL-DPO,AgSnHgAuS4_relaxed.cif,1.0017025,-0.571914979119929,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSnHgAuS4_relaxed.cif,-0.50424564,AgSnHgAuS4,4.0,0.0
InvDesFlow-AL-DPO,AlZnSO4_relaxed.cif,0.999737,-5.695912298590296,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnSO4_relaxed.cif,-2.3063846,AlZnSO4,2.142857142857143,1.2453996981544782
InvDesFlow-AL-DPO,Ba2NaH6Ir_relaxed.cif,-0.0016581416,-3.276604542028089e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NaH6Ir_relaxed.cif,-0.5621234,Ba2NaH6Ir,4.2,4.354308211415448
InvDesFlow-AL-DPO,Ba2AlIn2_relaxed.cif,-0.0009745173,-7.659200278306709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2AlIn2_relaxed.cif,-0.355776,Ba2AlIn2,5.0,3.03315017762062
InvDesFlow-AL-DPO,BaLaAg2_relaxed.cif,-0.0010162294,-6.337173646317523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLaAg2_relaxed.cif,-0.25594923,BaLaAg2,8.0,3.6742346141747673
InvDesFlow-AL-DPO,BaInAg3_relaxed.cif,-0.00034500659,-7.38705314911066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaInAg3_relaxed.cif,-0.27324313,BaInAg3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Bi7Au3_relaxed.cif,3.716722e-05,-0.2443199499411908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi7Au3_relaxed.cif,-0.14020094,Bi7Au3,4.2,1.7776388834631178
InvDesFlow-AL-DPO,Be2GaBPt6_relaxed.cif,-0.0022475496,-0.6495984919544118,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2GaBPt6_relaxed.cif,-0.54343957,Be2GaBPt6,3.8,2.1354156504062622
InvDesFlow-AL-DPO,AlZnFe2_relaxed.cif,-0.00046617165,-1.7143855119517017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnFe2_relaxed.cif,-0.12568806,AlZnFe2,12.0,0.0
InvDesFlow-AL-DPO,Ba(AsPt)2_relaxed.cif,-0.0008176677,-8.006929156757078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(AsPt)2_relaxed.cif,-0.81029785,Ba(AsPt)2,6.0,4.0
InvDesFlow-AL-DPO,Ca2GaNi3Sn3Pd_relaxed.cif,0.00030252337,-0.0619333320591726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2GaNi3Sn3Pd_relaxed.cif,-0.5057336,Ca2GaNi3Sn3Pd,6.8,4.621688003316537
InvDesFlow-AL-DPO,Al9ZnGaAg_relaxed.cif,0.0012682192,-7.608619144109962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al9ZnGaAg_relaxed.cif,-0.0046352595,Al9ZnGaAg,12.0,0.0
InvDesFlow-AL-DPO,Ba2Na2Ce2SnBr11_relaxed.cif,0.99981725,-0.0452389027956203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Na2Ce2SnBr11_relaxed.cif,-2.0630925,Ba2Na2Ce2SnBr11,3.2222222222222223,1.6850834320114558
InvDesFlow-AL-DPO,Al4Hg3F11_relaxed.cif,0.0036972351,-0.2388827824464964,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al4Hg3F11_relaxed.cif,-3.1005888,Al4Hg3F11,2.3333333333333335,1.4529663145135576
InvDesFlow-AL-DPO,Be(VSe2)2_relaxed.cif,0.0010707751,-1.496849912400798,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be(VSe2)2_relaxed.cif,-0.92266023,Be(VSe2)2,2.857142857142857,2.231499907401901
InvDesFlow-AL-DPO,AlHCl6_relaxed.cif,0.9998059,-0.4780057901394044,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlHCl6_relaxed.cif,-1.2939472,AlHCl6,1.5,0.7071067811865476
InvDesFlow-AL-DPO,BaSrCaIrO6_relaxed.cif,-0.0027348585,-1.4052670219514816e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCaIrO6_relaxed.cif,-2.487209,BaSrCaIrO6,3.0,2.449489742783178
InvDesFlow-AL-DPO,BaGe3Pt2_relaxed.cif,0.00041609257,-0.0175144947981249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGe3Pt2_relaxed.cif,-0.61001325,BaGe3Pt2,5.333333333333333,3.091206165165235
InvDesFlow-AL-DPO,Al2GaPd3Ru4_relaxed.cif,-0.00038550422,-1.7162191380418903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2GaPd3Ru4_relaxed.cif,-0.44444942,Al2GaPd3Ru4,9.7,1.2688577540449522
InvDesFlow-AL-DPO,BrCl3(OF5)2_relaxed.cif,1.0003977,-0.9784998738774116,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BrCl3(OF5)2_relaxed.cif,-0.9072696,BrCl3(OF5)2,1.4375,1.0588171466310885
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InvDesFlow-AL-DPO,Ca2MgAg(SnAu2)2_relaxed.cif,-0.0003215447,-0.6009767435081537,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MgAg(SnAu2)2_relaxed.cif,-0.5560607,Ca2MgAg(SnAu2)2,6.8,1.4696938456699067
InvDesFlow-AL-DPO,Ca3Cu_relaxed.cif,-0.0018600747,-1.546144086921774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Cu_relaxed.cif,-0.081640184,Ca3Cu,3.0,1.7320508075688772
InvDesFlow-AL-DPO,AlFe2Rh_relaxed.cif,-0.00038957223,-7.857632606984536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFe2Rh_relaxed.cif,-0.41834128,AlFe2Rh,8.0,0.0
InvDesFlow-AL-DPO,AuF3_relaxed.cif,0.0053562336,-1.289811735200389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuF3_relaxed.cif,-1.338698,AuF3,3.0,1.7320508075688772
InvDesFlow-AL-DPO,AlSi4GePd12_relaxed.cif,0.0005389936,-0.5705828190209185,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlSi4GePd12_relaxed.cif,-0.6726167,AlSi4GePd12,5.0,3.0
InvDesFlow-AL-DPO,Al2CuF9_relaxed.cif,1.001881,-2.045194327964197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2CuF9_relaxed.cif,-3.1929157,Al2CuF9,3.0,1.7320508075688772
InvDesFlow-AL-DPO,BeFeCoRh_relaxed.cif,-0.0016555823,-1.1305004328506996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeFeCoRh_relaxed.cif,-0.21814802,BeFeCoRh,8.0,0.0
InvDesFlow-AL-DPO,BaCeYTl3CdAgS3O5_relaxed.cif,0.0013986602,-3.6320807117783183,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCeYTl3CdAgS3O5_relaxed.cif,-1.8466182,BaCeYTl3CdAgS3O5,2.875,1.3169567191065923
InvDesFlow-AL-DPO,Ca4P_relaxed.cif,-0.0033909865,-1.2061011441855046e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4P_relaxed.cif,-0.5692767,Ca4P,2.4,1.8547236990991407
InvDesFlow-AL-DPO,Be2(NiPd)3_relaxed.cif,-0.00093051046,-1.421095453893902e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2(NiPd)3_relaxed.cif,-0.34913588,Be2(NiPd)3,8.0,0.0
InvDesFlow-AL-DPO,BeTlSe2IBr5_relaxed.cif,0.9965646,-0.3673161056207238,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeTlSe2IBr5_relaxed.cif,-0.9371544,BeTlSe2IBr5,1.7,1.004987562112089
InvDesFlow-AL-DPO,BaTmHg2_relaxed.cif,-0.00071148947,-6.042018163561842e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTmHg2_relaxed.cif,-0.49102044,BaTmHg2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Al2Cu5Au3_relaxed.cif,0.00024415553,-0.0366303523501324,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Cu5Au3_relaxed.cif,-0.18680856,Al2Cu5Au3,11.5,0.6708203932499369
InvDesFlow-AL-DPO,Ca2GaSn_relaxed.cif,0.0007707961,-0.9415558632287158,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2GaSn_relaxed.cif,-0.58781374,Ca2GaSn,8.0,0.0
InvDesFlow-AL-DPO,AgTe5O13_relaxed.cif,1.0000772,-0.2417068533693054,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgTe5O13_relaxed.cif,-1.2813379,AgTe5O13,2.3157894736842106,1.2587642887475157
InvDesFlow-AL-DPO,BaNaSrNdF8_relaxed.cif,0.9909766,-0.1334671252934651,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaSrNdF8_relaxed.cif,-4.106853,BaNaSrNdF8,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ca3Tl3Zn2_relaxed.cif,-0.0011956841,-0.4134238803411185,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Tl3Zn2_relaxed.cif,-0.32889915,Ca3Tl3Zn2,5.25,3.6996621467371855
InvDesFlow-AL-DPO,BaNdH2(OF)3_relaxed.cif,1.000188,-2.2827647443613595,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNdH2(OF)3_relaxed.cif,-2.7960517,BaNdH2(OF)3,2.8,2.85657137141714
InvDesFlow-AL-DPO,BaSn4Os_relaxed.cif,0.00087952986,-7.777773775903629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSn4Os_relaxed.cif,-0.3016265,BaSn4Os,4.666666666666667,3.1446603773522015
InvDesFlow-AL-DPO,BHF6_relaxed.cif,0.9978136,-0.3363114583574467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BHF6_relaxed.cif,-2.162309,BHF6,1.625,0.9921567416492215
InvDesFlow-AL-DPO,Ca3InHg_relaxed.cif,-0.0023962893,-5.58112955376232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3InHg_relaxed.cif,-0.46287382,Ca3InHg,5.6,2.0591260281974
InvDesFlow-AL-DPO,BaTb2TmMnCu(TeO6)2_relaxed.cif,0.9983126,-0.2056959173494263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTb2TmMnCu(TeO6)2_relaxed.cif,-2.6043553,BaTb2TmMnCu(TeO6)2,2.45,1.4654350889752845
InvDesFlow-AL-DPO,Be2H_relaxed.cif,-0.0021539442,-0.125993340462849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2H_relaxed.cif,0.091689795,Be2H,2.0,0.816496580927726
InvDesFlow-AL-DPO,Bi2SbH2_relaxed.cif,0.99751985,-0.3859711782586433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi2SbH2_relaxed.cif,-0.096963175,Bi2SbH2,2.8,1.8330302779823362
InvDesFlow-AL-DPO,Ca3Tb3ScS8_relaxed.cif,1.0001813,-1.5854354940867304e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Tb3ScS8_relaxed.cif,-2.3530915,Ca3Tb3ScS8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,BaLiHF5_relaxed.cif,1.0012668,-1.9536294836932089,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiHF5_relaxed.cif,-2.8945456,BaLiHF5,2.25,1.920286436967152
InvDesFlow-AL-DPO,Ag2HgPbAu2_relaxed.cif,-0.00023855269,-0.7522896530773934,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2HgPbAu2_relaxed.cif,0.029502615,Ag2HgPbAu2,9.166666666666666,0.3726779962499649
InvDesFlow-AL-DPO,Ba4B4O11_relaxed.cif,0.99984705,-0.058304944410754,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4B4O11_relaxed.cif,-3.0527682,Ba4B4O11,2.789473684210526,2.4404259198672906
InvDesFlow-AL-DPO,Ba2In4SnAu3_relaxed.cif,0.00031701475,-0.0205277930057331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2In4SnAu3_relaxed.cif,-0.52770233,Ba2In4SnAu3,6.8,4.621688003316537
InvDesFlow-AL-DPO,AlZnIr2_relaxed.cif,0.0005920306,7.313350129723789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnIr2_relaxed.cif,-0.60058844,AlZnIr2,8.0,0.0
InvDesFlow-AL-DPO,Ba2Tl3(H4Pd)3_relaxed.cif,0.9978342,-3.100509016997928e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Tl3(H4Pd)3_relaxed.cif,-0.29086703,Ba2Tl3(H4Pd)3,2.85,2.1971572542719833
InvDesFlow-AL-DPO,Ca3MnCd2O6_relaxed.cif,0.9583783,-0.1005572620592094,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3MnCd2O6_relaxed.cif,-2.4751663,Ca3MnCd2O6,6.0,0.0
InvDesFlow-AL-DPO,Ca2ScSi2_relaxed.cif,-0.0006135069,-1.485783191037712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ScSi2_relaxed.cif,-0.58208925,Ca2ScSi2,4.8,2.925747767665559
InvDesFlow-AL-DPO,Bi3Te4_relaxed.cif,0.99829173,-0.6231848070168965,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi3Te4_relaxed.cif,-0.17134964,Bi3Te4,4.285714285714286,1.4846149779161806
InvDesFlow-AL-DPO,BaYAg2PdO6_relaxed.cif,1.000208,-0.047611749733512,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaYAg2PdO6_relaxed.cif,-1.8477279,BaYAg2PdO6,3.272727272727273,1.7104443383842527
InvDesFlow-AL-DPO,Al5Cd3(CuAg)2_relaxed.cif,0.00021879002,-0.4930982354323288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Cd3(CuAg)2_relaxed.cif,-0.05289541,Al5Cd3(CuAg)2,5.416666666666667,2.0598678490513795
InvDesFlow-AL-DPO,AlV_relaxed.cif,8.787587e-05,-1.110021146671869e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlV_relaxed.cif,-0.25007218,AlV,12.0,0.0
InvDesFlow-AL-DPO,Ca3Mg_relaxed.cif,-0.0022087619,-1.1501438062733649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Mg_relaxed.cif,0.019251496,Ca3Mg,7.0,3.3166247903554
InvDesFlow-AL-DPO,AsF4_relaxed.cif,1.0017235,-1.0984296866716368,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsF4_relaxed.cif,-2.452816,AsF4,1.6,1.2806248474865698
InvDesFlow-AL-DPO,B2OF5_relaxed.cif,0.99930274,-0.5003509069344739,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B2OF5_relaxed.cif,-2.9194503,B2OF5,1.5,0.8660254037844386
InvDesFlow-AL-DPO,Ca2NdDySe4_relaxed.cif,-0.001123704,-7.939777228872923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2NdDySe4_relaxed.cif,-2.1179547,Ca2NdDySe4,6.0,0.0
InvDesFlow-AL-DPO,BeCoCuPt_relaxed.cif,-0.0015445463,-2.433010231987576,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCoCuPt_relaxed.cif,-0.27217326,BeCoCuPt,12.0,0.0
InvDesFlow-AL-DPO,AlFeSiAu_relaxed.cif,0.00065809116,-0.1803364945379885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFeSiAu_relaxed.cif,-0.41080365,AlFeSiAu,4.5,2.5
InvDesFlow-AL-DPO,Ba4Zr2SnO11_relaxed.cif,0.9989606,-1.0811454220483234,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Zr2SnO11_relaxed.cif,-3.1084545,Ba4Zr2SnO11,2.2222222222222223,1.4740554623801778
InvDesFlow-AL-DPO,AlCu4Ag2Pt_relaxed.cif,-0.00013732165,-0.391281850606236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCu4Ag2Pt_relaxed.cif,-0.16129376,AlCu4Ag2Pt,12.0,0.0
InvDesFlow-AL-DPO,BaCaEuTeO6_relaxed.cif,0.99771,-0.9227967754218488,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaEuTeO6_relaxed.cif,-2.7652488,BaCaEuTeO6,2.8,2.227105745132009
InvDesFlow-AL-DPO,Ba4Na5In3_relaxed.cif,0.9973259,-8.334806620300636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Na5In3_relaxed.cif,-0.16419564,Ba4Na5In3,9.166666666666666,4.487637339278753
InvDesFlow-AL-DPO,BaMg2Ga4Ru_relaxed.cif,-0.001085218,-0.697344212278209,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg2Ga4Ru_relaxed.cif,-0.3711763,BaMg2Ga4Ru,8.75,2.331844763272204
InvDesFlow-AL-DPO,BeAg(HgAu3)2_relaxed.cif,0.00039341673,-0.2472399309432696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeAg(HgAu3)2_relaxed.cif,0.01476869,BeAg(HgAu3)2,3.6,3.32264954516723
InvDesFlow-AL-DPO,Ca2B2H7_relaxed.cif,0.0010483377,-0.1483052135313227,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2B2H7_relaxed.cif,-0.513569,Ca2B2H7,3.1818181818181817,3.5883189738164636
InvDesFlow-AL-DPO,B2AuIOF7_relaxed.cif,0.9998301,-0.5717324140931308,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B2AuIOF7_relaxed.cif,-2.3620858,B2AuIOF7,1.5,1.118033988749895
InvDesFlow-AL-DPO,Ca3Cd2(HgAu)2_relaxed.cif,-0.00046068057,-5.3475892454393386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Cd2(HgAu)2_relaxed.cif,-0.5531839,Ca3Cd2(HgAu)2,4.666666666666667,1.5634719199411433
InvDesFlow-AL-DPO,Al3Ga7Ag2_relaxed.cif,-0.00045206398,-0.0183971103057121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Ga7Ag2_relaxed.cif,-0.018553376,Al3Ga7Ag2,8.25,1.3616778865306827
InvDesFlow-AL-DPO,Ca2Nd3Mg_relaxed.cif,-6.387383e-05,-0.0387685914749135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Nd3Mg_relaxed.cif,-0.0073440373,Ca2Nd3Mg,9.5,1.8929694486000912
InvDesFlow-AL-DPO,BiH4Ir_relaxed.cif,-0.0026748553,-0.0619016918956218,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiH4Ir_relaxed.cif,-0.031067282,BiH4Ir,3.5,2.29128784747792
InvDesFlow-AL-DPO,BaSr2Pt9_relaxed.cif,-0.0016472861,-8.048810036229501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2Pt9_relaxed.cif,-0.6950451,BaSr2Pt9,8.0,3.1622776601683795
InvDesFlow-AL-DPO,Ca2NiSn4_relaxed.cif,0.0007354915,-0.4467967042586602,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2NiSn4_relaxed.cif,-0.47367328,Ca2NiSn4,3.4285714285714284,2.2587697572631282
InvDesFlow-AL-DPO,B2SbPbO6_relaxed.cif,0.0028967597,-12.950922898288123,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B2SbPbO6_relaxed.cif,-2.2610052,B2SbPbO6,2.4,1.9595917942265424
InvDesFlow-AL-DPO,AlVCuIr_relaxed.cif,-0.0006332323,-1.9047743655021063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlVCuIr_relaxed.cif,-0.48333642,AlVCuIr,12.0,0.0
InvDesFlow-AL-DPO,BaLi(ZnAu2)2_relaxed.cif,-0.0011444427,-8.1708156790555e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(ZnAu2)2_relaxed.cif,-0.50031805,BaLi(ZnAu2)2,6.5,1.5
InvDesFlow-AL-DPO,Ba(LiH)2_relaxed.cif,1.0013233,-2.4593853405049245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(LiH)2_relaxed.cif,-0.358999,Ba(LiH)2,2.4,0.8
InvDesFlow-AL-DPO,Be2CrFeN4_relaxed.cif,0.0009521693,-1.8645912488066658e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2CrFeN4_relaxed.cif,-0.7690594,Be2CrFeN4,4.0,0.0
InvDesFlow-AL-DPO,Ca(AgTe)6_relaxed.cif,1.0000395,-0.0255299123871151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(AgTe)6_relaxed.cif,-0.42841718,Ca(AgTe)6,5.0,1.1094003924504583
InvDesFlow-AL-DPO,Ba5NaSb4_relaxed.cif,0.99981546,-0.020823296327751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5NaSb4_relaxed.cif,-1.0790215,Ba5NaSb4,3.95,1.3219304066402287
InvDesFlow-AL-DPO,Ca3Hg_relaxed.cif,-0.0012805946,-7.069921528267075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Hg_relaxed.cif,-0.31330854,Ca3Hg,4.0,2.449489742783178
InvDesFlow-AL-DPO,BaIr3Ru2_relaxed.cif,-0.0006777793,-1.0030804172121612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIr3Ru2_relaxed.cif,0.005032748,BaIr3Ru2,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Ca2CeYS4_relaxed.cif,-0.0019162744,-1.3154997312510985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CeYS4_relaxed.cif,-2.3340516,Ca2CeYS4,6.0,0.0
InvDesFlow-AL-DPO,BaCu9_relaxed.cif,0.00025170296,-0.4970844695461501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCu9_relaxed.cif,0.31782046,BaCu9,2.0,0.6324555320336759
InvDesFlow-AL-DPO,AlFe6ReIr_relaxed.cif,-0.0001347661,-0.0143851007263176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFe6ReIr_relaxed.cif,-0.11484446,AlFe6ReIr,8.0,0.0
InvDesFlow-AL-DPO,Ca3Ni4Bi3Pb_relaxed.cif,-0.0008804798,-4.693826791205487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Ni4Bi3Pb_relaxed.cif,-0.36572784,Ca3Ni4Bi3Pb,5.545454545454546,2.709029895591153
InvDesFlow-AL-DPO,Ca(Ni2Bi)2_relaxed.cif,-0.000536032,-2.84889145696424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(Ni2Bi)2_relaxed.cif,-0.271221,Ca(Ni2Bi)2,7.714285714285714,1.4846149779161804
InvDesFlow-AL-DPO,Ba4Sr3CaRh2_relaxed.cif,-0.0011084974,-2.339614820219985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Sr3CaRh2_relaxed.cif,-0.23510997,Ba4Sr3CaRh2,2.0,1.4142135623730951
InvDesFlow-AL-DPO,BaCd5Ag2_relaxed.cif,-0.0013368055,-0.7864755299336091,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd5Ag2_relaxed.cif,-0.19998434,BaCd5Ag2,6.0,1.4142135623730951
InvDesFlow-AL-DPO,Ag9Pt_relaxed.cif,-0.0012639128,-8.769812602609727e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag9Pt_relaxed.cif,0.012435734,Ag9Pt,12.0,0.0
InvDesFlow-AL-DPO,AlCrCoW_relaxed.cif,-0.00064862147,-1.2814990565488444e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCrCoW_relaxed.cif,-0.063552506,AlCrCoW,8.0,0.0
InvDesFlow-AL-DPO,Ca2InSn_relaxed.cif,0.0023180917,-0.7351993343742245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2InSn_relaxed.cif,-0.5573447,Ca2InSn,8.0,0.0
InvDesFlow-AL-DPO,AgSnI4_relaxed.cif,1.0005368,-0.023618870352043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSnI4_relaxed.cif,-0.41299808,AgSnI4,3.3333333333333335,1.3743685418725535
InvDesFlow-AL-DPO,BaSr2Li9_relaxed.cif,-0.003986679,-1.160392314706523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2Li9_relaxed.cif,0.049506083,BaSr2Li9,9.0,4.123105625617661
InvDesFlow-AL-DPO,BaLiNi2_relaxed.cif,-0.0009587556,-1.0271263018695913e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiNi2_relaxed.cif,-0.06721148,BaLiNi2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Ca6CuBi2_relaxed.cif,-0.0009684488,-7.61432534216956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca6CuBi2_relaxed.cif,-0.56381834,Ca6CuBi2,7.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,Ba2Li3Pr_relaxed.cif,-0.0028041042,-8.59472459768791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Li3Pr_relaxed.cif,0.017413199,Ba2Li3Pr,6.5,2.217355782608345
InvDesFlow-AL-DPO,Au3I5_relaxed.cif,-0.0011130348,-0.0869437582356521,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Au3I5_relaxed.cif,-0.35181338,Au3I5,2.25,0.9013878188659973
InvDesFlow-AL-DPO,AlCu2Si2Au_relaxed.cif,8.221716e-06,-1.310590293717937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCu2Si2Au_relaxed.cif,-0.10479159,AlCu2Si2Au,6.333333333333333,2.2852182001336816
InvDesFlow-AL-DPO,Ca2AlGa3NiPt3_relaxed.cif,-0.00067719445,-0.0313305968072871,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2AlGa3NiPt3_relaxed.cif,-0.83181393,Ca2AlGa3NiPt3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ca(In3Fe2)2_relaxed.cif,-0.0015237145,-1.0010951340188605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(In3Fe2)2_relaxed.cif,-0.030805811,Ca(In3Fe2)2,4.0,2.696799449852968
InvDesFlow-AL-DPO,BaZn5_relaxed.cif,-0.0017960668,-0.0579597715596728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn5_relaxed.cif,-0.20295647,BaZn5,6.0,2.0
InvDesFlow-AL-DPO,Al3Pt5_relaxed.cif,-0.0003722459,-8.236849290408597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Pt5_relaxed.cif,-0.8870652,Al3Pt5,12.0,0.0
InvDesFlow-AL-DPO,Ag4Se3_relaxed.cif,0.9987365,-0.03493104169082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4Se3_relaxed.cif,-0.12764819,Ag4Se3,3.5714285714285716,1.3477115902938006
InvDesFlow-AL-DPO,BaHoBiO_relaxed.cif,1.0028701,-1.5135545611551664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHoBiO_relaxed.cif,-2.1069357,BaHoBiO,3.5,1.5
InvDesFlow-AL-DPO,Al2ZnRh2_relaxed.cif,7.3842704e-05,-8.325323973076408e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2ZnRh2_relaxed.cif,-0.7870871,Al2ZnRh2,6.4,1.4966629547095764
InvDesFlow-AL-DPO,BaIn4Pb_relaxed.cif,0.0014120191,-0.4478958564950625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn4Pb_relaxed.cif,-0.3050114,BaIn4Pb,7.0,3.366501646120693
InvDesFlow-AL-DPO,Ba(CoP)2_relaxed.cif,-0.001420632,-9.544476156761537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(CoP)2_relaxed.cif,-0.8262154,Ba(CoP)2,6.4,4.800000000000001
InvDesFlow-AL-DPO,AlTl2SnTe4_relaxed.cif,1.0020612,-0.1731078943629509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlTl2SnTe4_relaxed.cif,-0.5392117,AlTl2SnTe4,4.5,3.278719262151
InvDesFlow-AL-DPO,AgSbPdRh_relaxed.cif,-0.0019230023,-6.77555648105798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSbPdRh_relaxed.cif,-0.30673516,AgSbPdRh,8.0,0.0
InvDesFlow-AL-DPO,Ca2CdSn3_relaxed.cif,-0.00029386953,-0.016160937012054,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CdSn3_relaxed.cif,-0.45921192,Ca2CdSn3,5.25,1.920286436967152
InvDesFlow-AL-DPO,Be2AlCo4Si_relaxed.cif,-0.00017009676,-1.6128865859186968e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2AlCo4Si_relaxed.cif,-0.49987802,Be2AlCo4Si,8.0,0.0
InvDesFlow-AL-DPO,Ca2Tl2Cd2In5Pb_relaxed.cif,-0.0009511113,-0.0164056509400487,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tl2Cd2In5Pb_relaxed.cif,-0.2448568,Ca2Tl2Cd2In5Pb,8.333333333333334,2.2484562605386738
InvDesFlow-AL-DPO,Ba2SbI_relaxed.cif,1.0006713,6.6055166354033884e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SbI_relaxed.cif,-1.5424372,Ba2SbI,5.25,1.299038105676658
InvDesFlow-AL-DPO,Ba2InSn3_relaxed.cif,0.0012622252,-0.2763393041225496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2InSn3_relaxed.cif,-0.56375694,Ba2InSn3,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Ba4P2Br_relaxed.cif,1.0006871,-0.0131816473064649,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4P2Br_relaxed.cif,-1.3929827,Ba4P2Br,4.571428571428571,1.3997084244475304
InvDesFlow-AL-DPO,AlRh2Pb_relaxed.cif,0.000102516264,-5.490724068318628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlRh2Pb_relaxed.cif,-0.53455496,AlRh2Pb,7.0,3.3166247903554
InvDesFlow-AL-DPO,Ca3ErHg4_relaxed.cif,-0.0016497783,-3.8871119633269015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3ErHg4_relaxed.cif,-0.53758526,Ca3ErHg4,8.0,0.0
InvDesFlow-AL-DPO,Ba2EuOsO6_relaxed.cif,-0.00080798566,-0.0959273300469014,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2EuOsO6_relaxed.cif,-2.7038639,Ba2EuOsO6,3.4,3.006659275674582
InvDesFlow-AL-DPO,BaLi2MoF8_relaxed.cif,1.0002366,-1.1604339427685515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2MoF8_relaxed.cif,-3.2500424,BaLi2MoF8,3.1666666666666665,1.6749792701868151
InvDesFlow-AL-DPO,BaZnCo2_relaxed.cif,-0.0013141781,-0.0865034670722597,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZnCo2_relaxed.cif,0.035664424,BaZnCo2,7.25,2.165063509461097
InvDesFlow-AL-DPO,BaS15_relaxed.cif,1.0013672,-0.1128077838381603,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaS15_relaxed.cif,-0.6622423,BaS15,1.9375,0.6584783595532961
InvDesFlow-AL-DPO,Ca5Pr(AgH5)2_relaxed.cif,0.9983692,-0.2582600069741189,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Pr(AgH5)2_relaxed.cif,-0.5492587,Ca5Pr(AgH5)2,3.6666666666666665,1.855921454276674
InvDesFlow-AL-DPO,BaGaPdRh_relaxed.cif,-0.0006503463,-0.0046085370790952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGaPdRh_relaxed.cif,-0.61201227,BaGaPdRh,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Ba2Cd2Ga3Hg5_relaxed.cif,-0.0016610958,-0.0131632486966844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cd2Ga3Hg5_relaxed.cif,-0.31750846,Ba2Cd2Ga3Hg5,6.0,4.041451884327381
InvDesFlow-AL-DPO,AsP(HO3)2_relaxed.cif,1.0007409,-1.161841727842615,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsP(HO3)2_relaxed.cif,-1.8860233,AsP(HO3)2,1.7,1.1874342087037917
InvDesFlow-AL-DPO,Ca3La4(CdIr)2_relaxed.cif,-0.0013149567,-0.2738920974733781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3La4(CdIr)2_relaxed.cif,-0.4748138,Ca3La4(CdIr)2,2.5454545454545454,1.1570838237598051
InvDesFlow-AL-DPO,Ba(ZnGa2)2_relaxed.cif,-0.001434382,-7.979164886009476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(ZnGa2)2_relaxed.cif,-0.33257803,Ba(ZnGa2)2,6.857142857142857,3.757984696561687
InvDesFlow-AL-DPO,Ca4Ag5Ge7Au4_relaxed.cif,0.00039677322,-0.0986265521019881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Ag5Ge7Au4_relaxed.cif,-0.37361264,Ca4Ag5Ge7Au4,5.55,2.4181604578687494
InvDesFlow-AL-DPO,Be2CrFe7B2_relaxed.cif,0.00020831823,7.676874147313237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2CrFe7B2_relaxed.cif,-0.23542686,Be2CrFe7B2,4.916666666666667,2.465033242958173
InvDesFlow-AL-DPO,Ba2Ga5Sn3_relaxed.cif,0.0005338788,-0.0051647365784885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ga5Sn3_relaxed.cif,-0.4658171,Ba2Ga5Sn3,7.0,5.019960159204453
InvDesFlow-AL-DPO,Ba3(FeP2)2_relaxed.cif,0.0007952377,6.40667555060643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3(FeP2)2_relaxed.cif,-0.9145249,Ba3(FeP2)2,3.7777777777777777,1.872477727372524
InvDesFlow-AL-DPO,AlCrPt2_relaxed.cif,-0.00089393184,-8.95199527640798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCrPt2_relaxed.cif,-0.62687755,AlCrPt2,12.0,0.0
InvDesFlow-AL-DPO,Ba3Er(Hg3H)2_relaxed.cif,0.00011391565,-2.216703520449697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Er(Hg3H)2_relaxed.cif,-0.5658984,Ba3Er(Hg3H)2,3.0,2.1213203435596424
InvDesFlow-AL-DPO,AgAu5_relaxed.cif,0.000976,-6.210246755265663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgAu5_relaxed.cif,-0.019504383,AgAu5,12.0,0.0
InvDesFlow-AL-DPO,Bi4S5_relaxed.cif,0.9995179,-0.5702962978306974,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi4S5_relaxed.cif,-0.61414075,Bi4S5,3.3333333333333335,1.3743685418725538
InvDesFlow-AL-DPO,BaCaYbSn_relaxed.cif,-2.5629997e-06,-8.099801944529706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaYbSn_relaxed.cif,-0.51503515,BaCaYbSn,5.75,3.112474899497183
InvDesFlow-AL-DPO,Al_relaxed.cif,0.00060946867,-2.5400520753241946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al_relaxed.cif,0.0115439445,Al,12.0,0.0
InvDesFlow-AL-DPO,Ag7Te9_relaxed.cif,0.0022623911,-0.2143753719422805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag7Te9_relaxed.cif,-0.1147446,Ag7Te9,4.3125,1.3564084008881692
InvDesFlow-AL-DPO,Ba3Ca(CdHg)2_relaxed.cif,0.00032055005,-7.700854033272814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Ca(CdHg)2_relaxed.cif,-0.4336613,Ba3Ca(CdHg)2,5.0,2.5
InvDesFlow-AL-DPO,Ag2Sn2Sb5_relaxed.cif,0.0016188174,-1.2557563921742123,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Sn2Sb5_relaxed.cif,-0.047580242,Ag2Sn2Sb5,6.111111111111111,1.852592444503674
InvDesFlow-AL-DPO,BaSrLiCd2In5Pb2_relaxed.cif,-0.00075233355,-0.3189249189863945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrLiCd2In5Pb2_relaxed.cif,-0.3014505,BaSrLiCd2In5Pb2,5.833333333333333,2.229848026709942
InvDesFlow-AL-DPO,Ba2NaSrGa_relaxed.cif,-0.002533488,-9.369624843478285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NaSrGa_relaxed.cif,-0.1139213,Ba2NaSrGa,4.8,3.919183588453085
InvDesFlow-AL-DPO,BaSi2Rh3_relaxed.cif,0.0010592937,-3.0924448476463966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSi2Rh3_relaxed.cif,-0.8560616,BaSi2Rh3,7.333333333333333,5.734883511361751
InvDesFlow-AL-DPO,AlCu2Pt_relaxed.cif,0.0003132671,-1.478238022713915,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCu2Pt_relaxed.cif,-0.47619826,AlCu2Pt,10.0,0.0
InvDesFlow-AL-DPO,Ca3(Ga2Rh)2_relaxed.cif,-0.0006093532,-6.602029150713915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3(Ga2Rh)2_relaxed.cif,-0.65894496,Ca3(Ga2Rh)2,5.333333333333333,4.055175020198813
InvDesFlow-AL-DPO,AlCrFeMo_relaxed.cif,-0.00021402165,-1.7485629166479466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCrFeMo_relaxed.cif,-0.19433331,AlCrFeMo,8.25,0.4330127018922193
InvDesFlow-AL-DPO,AlZn2Rh_relaxed.cif,-0.0008306056,-1.11937941282241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn2Rh_relaxed.cif,-0.47332162,AlZn2Rh,8.0,0.0
InvDesFlow-AL-DPO,Ba3Sr5Rh_relaxed.cif,-0.0013873391,-6.67353916065346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Sr5Rh_relaxed.cif,-0.12894598,Ba3Sr5Rh,6.666666666666667,4.966554808583781
InvDesFlow-AL-DPO,Ba2SmGa3Pt3Rh_relaxed.cif,-0.0011104159,4.287024474294209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SmGa3Pt3Rh_relaxed.cif,-0.83819914,Ba2SmGa3Pt3Rh,6.8,4.621688003316537
InvDesFlow-AL-DPO,BaGaRh2_relaxed.cif,-0.000526838,-9.324599671750689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGaRh2_relaxed.cif,-0.54189736,BaGaRh2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Ca3Hg2BPd3_relaxed.cif,-0.0010428056,-0.0410290232650033,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Hg2BPd3_relaxed.cif,-0.56712353,Ca3Hg2BPd3,4.555555555555555,1.9499920860871383
InvDesFlow-AL-DPO,Ca3SbWO7_relaxed.cif,0.99920225,-0.9383906531285314,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3SbWO7_relaxed.cif,-2.652422,Ca3SbWO7,2.8333333333333335,1.7240134054647667
InvDesFlow-AL-DPO,Ca2CdAu2_relaxed.cif,-0.0015725866,-8.473942899698608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CdAu2_relaxed.cif,-0.6937841,Ca2CdAu2,5.8,2.1354156504062622
InvDesFlow-AL-DPO,CF4_relaxed.cif,1.0014668,-1.619483275804214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/CF4_relaxed.cif,-2.077209,CF4,1.6,1.2
InvDesFlow-AL-DPO,Ba2ZnNi_relaxed.cif,-0.0019561574,-0.1571999345145135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnNi_relaxed.cif,-0.1096279,Ba2ZnNi,4.5,1.5
InvDesFlow-AL-DPO,AgSn5HS9_relaxed.cif,1.0014546,-0.1625139322094503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSn5HS9_relaxed.cif,-0.6489212,AgSn5HS9,2.1875,1.0135796712641785
InvDesFlow-AL-DPO,Al3Mo2_relaxed.cif,0.0019792877,-1.6660471116691437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Mo2_relaxed.cif,-0.25560826,Al3Mo2,12.0,0.0
InvDesFlow-AL-DPO,Ca2Be3Co2_relaxed.cif,-0.0017331578,-2.700922903593292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Be3Co2_relaxed.cif,-0.08802564,Ca2Be3Co2,4.857142857142857,0.3499271061118826
InvDesFlow-AL-DPO,Ba2VCuO6_relaxed.cif,0.9988872,-0.0664370059918551,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2VCuO6_relaxed.cif,-2.3929074,Ba2VCuO6,3.6,3.4117444218463966
InvDesFlow-AL-DPO,Ba5Pd_relaxed.cif,-0.00010918826,-0.0184040606003006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5Pd_relaxed.cif,-0.22004157,Ba5Pd,4.0,4.123105625617661
InvDesFlow-AL-DPO,Ba(Fe2P)3_relaxed.cif,-0.00030976534,-0.0345015627249208,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(Fe2P)3_relaxed.cif,-0.50738585,Ba(Fe2P)3,4.8,2.249444375840399
InvDesFlow-AL-DPO,Ba2LiTl_relaxed.cif,-0.0026501939,-0.309708104069946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiTl_relaxed.cif,-0.22896124,Ba2LiTl,3.75,1.6393596310755
InvDesFlow-AL-DPO,BaSrAs_relaxed.cif,0.9939946,-6.668670356933567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrAs_relaxed.cif,-0.9609544,BaSrAs,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ba8Na2SrCa_relaxed.cif,-0.0020140558,-0.0140047137349645,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Na2SrCa_relaxed.cif,-0.07552861,Ba8Na2SrCa,10.666666666666666,1.4907119849998596
InvDesFlow-AL-DPO,Ba11Pt3I4_relaxed.cif,0.0018080324,-6.574540709984506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba11Pt3I4_relaxed.cif,-1.0005852,Ba11Pt3I4,2.7777777777777777,1.7177360926378118
InvDesFlow-AL-DPO,Ba3SrF8_relaxed.cif,0.999624,5.057092735281184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3SrF8_relaxed.cif,-4.1699443,Ba3SrF8,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ba2Li3SeO6_relaxed.cif,0.9975444,-3.3841617660528467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Li3SeO6_relaxed.cif,-2.2997472,Ba2Li3SeO6,2.75,1.5343293866268306
InvDesFlow-AL-DPO,Ba2MgCd7_relaxed.cif,-0.0015489757,-0.2530889067037075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MgCd7_relaxed.cif,-0.28634384,Ba2MgCd7,6.8,4.621688003316537
InvDesFlow-AL-DPO,Be2CoRu_relaxed.cif,-0.0020598844,-1.8722967981404082e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2CoRu_relaxed.cif,-0.31793746,Be2CoRu,8.0,0.0
InvDesFlow-AL-DPO,As2HCl5_relaxed.cif,1.0002723,-0.2325734689228082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/As2HCl5_relaxed.cif,-1.0105402,As2HCl5,1.25,0.4330127018922193
InvDesFlow-AL-DPO,BaLiGaSn2_relaxed.cif,0.0012457594,-0.1491589157725484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiGaSn2_relaxed.cif,-0.5483043,BaLiGaSn2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ba3CdH6SeN_relaxed.cif,1.0002353,-0.229018951011907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3CdH6SeN_relaxed.cif,-0.8024014,Ba3CdH6SeN,2.9166666666666665,2.0190069065976197
InvDesFlow-AL-DPO,Ca2AlZn6_relaxed.cif,-0.00094345585,-1.3142383153506454e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2AlZn6_relaxed.cif,-0.29407457,Ca2AlZn6,6.666666666666667,2.8674417556808756
InvDesFlow-AL-DPO,BaCd5Pd2_relaxed.cif,-0.00037642568,-5.7839022488268655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd5Pd2_relaxed.cif,-0.39462388,BaCd5Pd2,4.0,1.8027756377319946
InvDesFlow-AL-DPO,Ca2Al2Pd_relaxed.cif,-0.0017815083,-1.4607005424074605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al2Pd_relaxed.cif,-0.5690148,Ca2Al2Pd,5.6,1.9595917942265426
InvDesFlow-AL-DPO,AlZn3_relaxed.cif,-0.00015111268,-0.133929502476655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn3_relaxed.cif,-0.01781626,AlZn3,12.0,0.0
InvDesFlow-AL-DPO,Ba2Cu2Hg_relaxed.cif,-0.0010843314,-6.77934454787183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cu2Hg_relaxed.cif,-0.21365699,Ba2Cu2Hg,3.2,2.315167380558045
InvDesFlow-AL-DPO,BaNiC3O8_relaxed.cif,0.99955237,-1.0820887735459848,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNiC3O8_relaxed.cif,-2.0078242,BaNiC3O8,2.1538461538461537,1.790837957972741
InvDesFlow-AL-DPO,BaNa2Pb2Au_relaxed.cif,1.0018845,5.371865186238784e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2Pb2Au_relaxed.cif,-0.39661914,BaNa2Pb2Au,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,BaScNiSe3_relaxed.cif,0.0045761205,-1.0213607667145797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaScNiSe3_relaxed.cif,-1.6221865,BaScNiSe3,3.6666666666666665,2.6246692913372707
InvDesFlow-AL-DPO,BaSrCa_relaxed.cif,-0.0024756417,-5.246211763466158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCa_relaxed.cif,-0.0015922636,BaSrCa,11.0,1.4142135623730951
InvDesFlow-AL-DPO,BaAgPb2Br7_relaxed.cif,1.000849,-0.2494802568520036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAgPb2Br7_relaxed.cif,-1.392145,BaAgPb2Br7,3.0,1.8586407545691703
InvDesFlow-AL-DPO,Ag3Hg2HCl8_relaxed.cif,1.0000206,-0.1685967005480528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3Hg2HCl8_relaxed.cif,-0.8413323,Ag3Hg2HCl8,2.2857142857142856,1.097306535409801
InvDesFlow-AL-DPO,Ba(TlHg)2_relaxed.cif,-5.1498413e-05,-0.4843641103245691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(TlHg)2_relaxed.cif,-0.31809103,Ba(TlHg)2,7.2,5.418486873657627
InvDesFlow-AL-DPO,Ca2LaSm_relaxed.cif,-0.0016273968,-6.055555410361177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2LaSm_relaxed.cif,0.014302924,Ca2LaSm,12.0,0.0
InvDesFlow-AL-DPO,Ca2H2C2O7F3_relaxed.cif,1.0002946,-0.439907322732336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2H2C2O7F3_relaxed.cif,-2.2297254,Ca2H2C2O7F3,1.375,0.5994789404140899
InvDesFlow-AL-DPO,Ba2ZnRuO6_relaxed.cif,0.558951,-2.4867235770020306e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnRuO6_relaxed.cif,-2.1916044,Ba2ZnRuO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca3Nd_relaxed.cif,-0.0016056374,-1.0455535005610577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Nd_relaxed.cif,0.022466242,Ca3Nd,12.0,0.0
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InvDesFlow-AL-DPO,BaAuO2_relaxed.cif,-0.00082763657,-0.789634812735776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAuO2_relaxed.cif,-1.9629245,BaAuO2,2.5,2.0615528128088303
InvDesFlow-AL-DPO,Ag5Pd4Pt_relaxed.cif,-0.00057014823,-6.97699403995083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5Pd4Pt_relaxed.cif,-0.009412676,Ag5Pd4Pt,12.0,0.0
InvDesFlow-AL-DPO,Ba2BiPb_relaxed.cif,-0.00054867566,-1.286885517635541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2BiPb_relaxed.cif,-0.7950555,Ba2BiPb,10.0,0.0
InvDesFlow-AL-DPO,BaNa(CdHg2)2_relaxed.cif,-0.0013838261,-5.129360556020579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa(CdHg2)2_relaxed.cif,-0.30740744,BaNa(CdHg2)2,6.5,1.5
InvDesFlow-AL-DPO,Ba8Pd_relaxed.cif,0.9995277,-7.899072653430708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Pd_relaxed.cif,-0.20675415,Ba8Pd,4.0,4.546060565661952
InvDesFlow-AL-DPO,Al2BiHSeO9_relaxed.cif,0.9997903,-0.2616461650448716,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2BiHSeO9_relaxed.cif,-1.8613366,Al2BiHSeO9,1.9285714285714286,1.2226601977588347
InvDesFlow-AL-DPO,Ca3In2Br5_relaxed.cif,-0.004230179,-2.238239841150499,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3In2Br5_relaxed.cif,-1.6185443,Ca3In2Br5,4.2,1.469693845669907
InvDesFlow-AL-DPO,BaGaPd_relaxed.cif,0.00013481826,-3.2057498061228684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGaPd_relaxed.cif,-0.67625535,BaGaPd,2.6666666666666665,0.4714045207910317
InvDesFlow-AL-DPO,Ca4Sn3Se8_relaxed.cif,0.0130033605,-0.0389322647084581,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Sn3Se8_relaxed.cif,-1.3795246,Ca4Sn3Se8,4.533333333333333,1.8926759422104518
InvDesFlow-AL-DPO,Ca2DySnN_relaxed.cif,-0.000741601,-6.171844538950513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2DySnN_relaxed.cif,-1.0673401,Ca2DySnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca3GeO_relaxed.cif,-0.00023246557,-1.663476622258133,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3GeO_relaxed.cif,-1.7245855,Ca3GeO,4.8,3.919183588453085
InvDesFlow-AL-DPO,AgTe5_relaxed.cif,0.0003323555,-0.1718765531285543,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgTe5_relaxed.cif,-0.299864,AgTe5,4.166666666666667,1.0671873729054748
InvDesFlow-AL-DPO,Ba2LiPb_relaxed.cif,-0.0026071854,-6.805403332392322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiPb_relaxed.cif,-0.40429825,Ba2LiPb,8.0,0.0
InvDesFlow-AL-DPO,Ba4CeAl3O12_relaxed.cif,0.9991317,-2.213857548424283e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4CeAl3O12_relaxed.cif,-3.0831852,Ba4CeAl3O12,4.5,4.153311931459037
InvDesFlow-AL-DPO,BaNaLa9YTl4_relaxed.cif,-0.0005554557,-0.0126096133946896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaLa9YTl4_relaxed.cif,-0.20742409,BaNaLa9YTl4,5.8125,1.7399263633843818
InvDesFlow-AL-DPO,Ca3La2In(AgI6)2_relaxed.cif,1.0003058,-0.1184310489777613,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3La2In(AgI6)2_relaxed.cif,-1.349783,Ca3La2In(AgI6)2,3.3,1.9000000000000001
InvDesFlow-AL-DPO,AsPdAu7_relaxed.cif,0.0010194555,-7.531417303605778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPdAu7_relaxed.cif,0.013518453,AsPdAu7,10.666666666666666,1.3333333333333333
InvDesFlow-AL-DPO,Ba3NaPd_relaxed.cif,-0.002678834,-7.900146604770368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3NaPd_relaxed.cif,-0.2868219,Ba3NaPd,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca2CoH9_relaxed.cif,-0.0013775676,-4.042973797913364,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CoH9_relaxed.cif,-0.48335826,Ca2CoH9,3.5833333333333335,3.4751099103321743
InvDesFlow-AL-DPO,AlCrReRu_relaxed.cif,-0.00057819486,-1.0994433567113133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCrReRu_relaxed.cif,-0.065378025,AlCrReRu,8.0,0.0
InvDesFlow-AL-DPO,Ba8Hg2TeAsI4_relaxed.cif,-0.0002408959,-5.92569882712093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Hg2TeAsI4_relaxed.cif,-1.3904386,Ba8Hg2TeAsI4,4.875,1.4523687548277813
InvDesFlow-AL-DPO,Ca3(Cd2In)2_relaxed.cif,-0.0012233108,-9.254642709478057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3(Cd2In)2_relaxed.cif,-0.37982792,Ca3(Cd2In)2,6.444444444444445,4.878777422244477
InvDesFlow-AL-DPO,BaSr2RhO5_relaxed.cif,-0.0040246285,-3.369594566679745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2RhO5_relaxed.cif,-2.5386312,BaSr2RhO5,4.0,3.2998316455372216
InvDesFlow-AL-DPO,BaCd(RuO4)2_relaxed.cif,0.9999714,-0.7984253507385582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd(RuO4)2_relaxed.cif,-1.7086161,BaCd(RuO4)2,2.8333333333333335,3.210226714043037
InvDesFlow-AL-DPO,BaGaNi2_relaxed.cif,-0.0015861616,-2.5580006253987296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGaNi2_relaxed.cif,-0.33370602,BaGaNi2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Ba3Ga2Sb2Se9_relaxed.cif,1.0000653,-0.3995856787814379,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Ga2Sb2Se9_relaxed.cif,-1.2759032,Ba3Ga2Sb2Se9,2.625,1.4086784586980805
InvDesFlow-AL-DPO,Ca3(AlSi2)2_relaxed.cif,-0.00042003393,-1.0236872246914008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3(AlSi2)2_relaxed.cif,-0.38814378,Ca3(AlSi2)2,4.888888888888889,2.3778816176702997
InvDesFlow-AL-DPO,BaNaAs3Se3Cl7_relaxed.cif,0.99961174,-0.1091267535573728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaAs3Se3Cl7_relaxed.cif,-1.3578999,BaNaAs3Se3Cl7,1.9333333333333333,1.1813363431112902
InvDesFlow-AL-DPO,Be(AsPd4)2_relaxed.cif,0.00029297173,-0.9278673868226354,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be(AsPd4)2_relaxed.cif,-0.3957674,Be(AsPd4)2,4.0,1.9069251784911847
InvDesFlow-AL-DPO,Ca2Mn(HgBr4)3_relaxed.cif,0.999524,-0.0305947803164892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Mn(HgBr4)3_relaxed.cif,-1.26696,Ca2Mn(HgBr4)3,2.5,1.6414763002993509
InvDesFlow-AL-DPO,Ca4RhAu_relaxed.cif,-0.00040194392,-2.2230802331499432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4RhAu_relaxed.cif,-0.51556325,Ca4RhAu,6.0,2.8284271247461903
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InvDesFlow-AL-DPO,Ba3HgH_relaxed.cif,0.9992926,-3.9224135694631055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3HgH_relaxed.cif,-0.4017455,Ba3HgH,3.2,2.039607805437114
InvDesFlow-AL-DPO,Be2TlH2F7_relaxed.cif,1.0017095,-0.7132948532100023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2TlH2F7_relaxed.cif,-2.7359638,Be2TlH2F7,2.0833333333333335,1.3202482931462383
InvDesFlow-AL-DPO,As(Pd4Se)2_relaxed.cif,-4.4047832e-05,-7.070378809051318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/As(Pd4Se)2_relaxed.cif,-0.27054894,As(Pd4Se)2,4.0,2.088931871468374
InvDesFlow-AL-DPO,Ca2Cu2Pb_relaxed.cif,-0.0007573217,4.8121439911531635e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Cu2Pb_relaxed.cif,-0.3181072,Ca2Cu2Pb,3.6,2.2449944320643644
InvDesFlow-AL-DPO,Ag5Au2_relaxed.cif,-0.0006381087,-4.98171410063255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5Au2_relaxed.cif,-0.022839293,Ag5Au2,12.0,0.0
InvDesFlow-AL-DPO,Ba2SiPt_relaxed.cif,0.0003540814,-0.1102362620294509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SiPt_relaxed.cif,-0.7488563,Ba2SiPt,4.5,1.5
InvDesFlow-AL-DPO,BaSr(SnPb)2_relaxed.cif,-0.0010299645,-1.3979724017034505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr(SnPb)2_relaxed.cif,-0.477289,BaSr(SnPb)2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,BaZnHg_relaxed.cif,-0.0007218346,-5.9080699261605336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZnHg_relaxed.cif,-0.40433145,BaZnHg,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ca3La3ZnIr2_relaxed.cif,-5.942583e-05,-5.0708821152530265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3La3ZnIr2_relaxed.cif,-0.4226093,Ca3La3ZnIr2,4.666666666666667,2.6246692913372702
InvDesFlow-AL-DPO,Ca2CeMgHg4_relaxed.cif,-0.0016963519,-7.70956696282406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CeMgHg4_relaxed.cif,-0.44664133,Ca2CeMgHg4,8.0,0.0
InvDesFlow-AL-DPO,BaBHF9_relaxed.cif,1.0013468,-1.022199343441399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaBHF9_relaxed.cif,-2.631328,BaBHF9,1.8333333333333333,1.9507833184532706
InvDesFlow-AL-DPO,Be(Ni3Sb)2_relaxed.cif,-0.00044073164,-1.2057310408615684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be(Ni3Sb)2_relaxed.cif,-0.20569591,Be(Ni3Sb)2,4.0,3.559026084010437
InvDesFlow-AL-DPO,Ba4PPdI2_relaxed.cif,0.002818849,-8.712783827005871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4PPdI2_relaxed.cif,-1.312338,Ba4PPdI2,4.5,1.5
InvDesFlow-AL-DPO,AlS_relaxed.cif,0.998153,-1.4564750617009603,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlS_relaxed.cif,-1.1717368,AlS,3.0,0.0
InvDesFlow-AL-DPO,Al(H3O2)3_relaxed.cif,0.9985231,-4.225863429388006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al(H3O2)3_relaxed.cif,-1.655869,Al(H3O2)3,1.5,1.224744871391589
InvDesFlow-AL-DPO,Ba6CdHg13_relaxed.cif,-0.0011404492,-4.096536980966097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6CdHg13_relaxed.cif,-0.46860027,Ba6CdHg13,5.75,2.680951323690902
InvDesFlow-AL-DPO,BaInPt2_relaxed.cif,-0.0014696829,-6.609274581633103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaInPt2_relaxed.cif,-0.7471726,BaInPt2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Ba4Cd4BiPt_relaxed.cif,-0.00021416694,-0.6159969284360679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Cd4BiPt_relaxed.cif,-0.57268226,Ba4Cd4BiPt,5.6,1.4966629547095764
InvDesFlow-AL-DPO,Ba4Sr5Ag2_relaxed.cif,-0.0008833781,-7.769727811391051e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Sr5Ag2_relaxed.cif,-0.13905197,Ba4Sr5Ag2,4.909090909090909,2.9681504940571832
InvDesFlow-AL-DPO,Ba4Sm3ErS8_relaxed.cif,1.0005379,3.4407724435483564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Sm3ErS8_relaxed.cif,-2.2869546,Ba4Sm3ErS8,4.875,1.4523687548277813
InvDesFlow-AL-DPO,Ag2Pb3O5_relaxed.cif,0.99736357,-2.541510708835463,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Pb3O5_relaxed.cif,-1.1236669,Ag2Pb3O5,2.8,1.469693845669907
InvDesFlow-AL-DPO,Ca2MnH9C4_relaxed.cif,0.9993528,-0.1568898041562677,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MnH9C4_relaxed.cif,-0.3620528,Ca2MnH9C4,2.25,2.277608394786075
InvDesFlow-AL-DPO,AsPH5O9_relaxed.cif,0.99913263,-0.5754852983681842,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPH5O9_relaxed.cif,-1.5525008,AsPH5O9,1.625,0.7806247497997998
InvDesFlow-AL-DPO,AuSe9_relaxed.cif,0.99740267,-0.5764827985302357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuSe9_relaxed.cif,-0.41901597,AuSe9,2.4,0.66332495807108
InvDesFlow-AL-DPO,Al3Ag4Pt5_relaxed.cif,-0.00030990317,-0.8299390055123252,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Ag4Pt5_relaxed.cif,-0.5278412,Al3Ag4Pt5,10.25,2.0052015692526606
InvDesFlow-AL-DPO,BaLi2(CdPb)2_relaxed.cif,-0.0025641993,-6.10162568461363e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2(CdPb)2_relaxed.cif,-0.3010984,BaLi2(CdPb)2,6.285714285714286,1.4846149779161806
InvDesFlow-AL-DPO,BaMg2Pd2Pb_relaxed.cif,-0.0011394769,-0.7498579888421585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg2Pd2Pb_relaxed.cif,-0.52409506,BaMg2Pd2Pb,8.0,3.7859388972001824
InvDesFlow-AL-DPO,AlZn2AgAu5_relaxed.cif,0.0010931268,-6.93040635723085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn2AgAu5_relaxed.cif,-0.19716464,AlZn2AgAu5,9.777777777777779,1.0304020550550783
InvDesFlow-AL-DPO,AgBiH3Br2N_relaxed.cif,0.9997301,-0.1007683585189022,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgBiH3Br2N_relaxed.cif,-0.5353025,AgBiH3Br2N,2.0,1.118033988749895
InvDesFlow-AL-DPO,Ag4PdPt4_relaxed.cif,-0.0012978725,-6.923543498357799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4PdPt4_relaxed.cif,-0.007129103,Ag4PdPt4,12.0,0.0
InvDesFlow-AL-DPO,AlGa3Ag5Hg3_relaxed.cif,0.0010372475,-0.2893565942915095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa3Ag5Hg3_relaxed.cif,-0.0063847303,AlGa3Ag5Hg3,7.333333333333333,1.6499158227686108
InvDesFlow-AL-DPO,BaLi(CuGe)2_relaxed.cif,0.00017438829,-7.035908523597776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(CuGe)2_relaxed.cif,-0.39973885,BaLi(CuGe)2,7.666666666666667,3.2998316455372216
InvDesFlow-AL-DPO,AlInH5_relaxed.cif,-0.002203036,-7.904139526893473,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlInH5_relaxed.cif,-0.018744037,AlInH5,1.7142857142857142,1.0301575072754254
InvDesFlow-AL-DPO,Ba2Na6TlRh_relaxed.cif,-0.0025219768,-1.4652366395045137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Na6TlRh_relaxed.cif,-0.021689385,Ba2Na6TlRh,4.2,4.354308211415448
InvDesFlow-AL-DPO,Ca2TbEr_relaxed.cif,-0.0014645569,-7.62736980350021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TbEr_relaxed.cif,0.18532431,Ca2TbEr,12.0,0.0
InvDesFlow-AL-DPO,Ca2Mg2Pb_relaxed.cif,-0.0016153194,-0.8224199132109907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Mg2Pb_relaxed.cif,-0.27739772,Ca2Mg2Pb,10.2,4.118252056394801
InvDesFlow-AL-DPO,BaMnAgSe3_relaxed.cif,1.0012753,-1.1722531974375349e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMnAgSe3_relaxed.cif,-1.0724394,BaMnAgSe3,3.5,1.3844373104863459
InvDesFlow-AL-DPO,BaTl5F12_relaxed.cif,1.0017632,-4.727115837150517,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl5F12_relaxed.cif,-2.4997795,BaTl5F12,2.5,1.8333333333333333
InvDesFlow-AL-DPO,BaSnIr2_relaxed.cif,6.571412e-05,-4.740352599950549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSnIr2_relaxed.cif,-0.38470536,BaSnIr2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,BaSb_relaxed.cif,0.00064795837,-4.9730149642796847e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSb_relaxed.cif,-1.0650256,BaSb,3.75,2.7726341266023544
InvDesFlow-AL-DPO,Bi(HO2)2_relaxed.cif,0.9982536,-0.2431554189027407,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi(HO2)2_relaxed.cif,-1.1707603,Bi(HO2)2,1.5714285714285714,1.4498416521560316
InvDesFlow-AL-DPO,Ba3In2Se7_relaxed.cif,1.0003073,-0.0553804140968116,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3In2Se7_relaxed.cif,-1.323767,Ba3In2Se7,3.1666666666666665,2.034425935955617
InvDesFlow-AL-DPO,Ca2CuGe3_relaxed.cif,-0.00047113746,-0.0747724931093514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CuGe3_relaxed.cif,-0.5377103,Ca2CuGe3,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ba2LiO2_relaxed.cif,0.9975982,-1.143986404671448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiO2_relaxed.cif,-2.3596418,Ba2LiO2,3.4,1.2
InvDesFlow-AL-DPO,Ca2PrAl9_relaxed.cif,-0.00048533082,-1.654399314319763e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2PrAl9_relaxed.cif,-0.3571609,Ca2PrAl9,9.0,4.123105625617661
InvDesFlow-AL-DPO,BaNa8_relaxed.cif,-0.0027638637,-1.6468412800023493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa8_relaxed.cif,0.024080113,BaNa8,8.0,3.5901098714230026
InvDesFlow-AL-DPO,Ba2Ca4Sb(PN)2_relaxed.cif,0.0034100935,-0.8357808528838021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ca4Sb(PN)2_relaxed.cif,-1.0670525,Ba2Ca4Sb(PN)2,2.0,1.954016841836789
InvDesFlow-AL-DPO,AgIrO4_relaxed.cif,-0.0031146444,-2.249898356072037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgIrO4_relaxed.cif,-0.9028034,AgIrO4,3.0,2.160246899469287
InvDesFlow-AL-DPO,Ca4TlPt_relaxed.cif,-0.0010766536,-1.3831640911306665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4TlPt_relaxed.cif,-0.6226958,Ca4TlPt,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,BaCd2In2Sb_relaxed.cif,-0.0012205131,-0.231864925034874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd2In2Sb_relaxed.cif,-0.37639982,BaCd2In2Sb,4.833333333333333,2.034425935955617
InvDesFlow-AL-DPO,Ba4CdInSn7_relaxed.cif,-0.00050380826,-0.0129633505899708,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4CdInSn7_relaxed.cif,-0.5208483,Ba4CdInSn7,6.230769230769231,4.13528617098942
InvDesFlow-AL-DPO,BaLi2(CdGe)2_relaxed.cif,-0.0017713122,-1.040409587840253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2(CdGe)2_relaxed.cif,-0.40138108,BaLi2(CdGe)2,6.857142857142857,3.136356914300021
InvDesFlow-AL-DPO,BaNaAs_relaxed.cif,0.99600494,-2.7043612834322605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaAs_relaxed.cif,-0.8397944,BaNaAs,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,AlZnCrGaCu4_relaxed.cif,-0.0016520061,-0.0210228433702673,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnCrGaCu4_relaxed.cif,-0.07132387,AlZnCrGaCu4,12.0,0.0
InvDesFlow-AL-DPO,BaTmTl2_relaxed.cif,-0.00040340796,-0.2754485634660519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTmTl2_relaxed.cif,-0.28711098,BaTmTl2,8.0,0.0
InvDesFlow-AL-DPO,Ca4Ag3Sn5_relaxed.cif,-0.00012351573,-0.0133290430850816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Ag3Sn5_relaxed.cif,-0.49475214,Ca4Ag3Sn5,5.0,2.3804761428476167
InvDesFlow-AL-DPO,BiAsH4I2O_relaxed.cif,0.9991716,-0.1066535341086063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiAsH4I2O_relaxed.cif,-0.09177032,BiAsH4I2O,1.2222222222222223,0.628539361054709
InvDesFlow-AL-DPO,Al3Cd3Ag2Au3_relaxed.cif,0.0003720112,-0.3812410909883281,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Cd3Ag2Au3_relaxed.cif,-0.17908205,Al3Cd3Ag2Au3,5.0,1.5954480704349312
InvDesFlow-AL-DPO,Ca2Hg15Pb2_relaxed.cif,-0.0010380745,-0.0072811533861656,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Hg15Pb2_relaxed.cif,-0.20432687,Ca2Hg15Pb2,6.894736842105263,1.5859493866651961
InvDesFlow-AL-DPO,Ba4Na(SrHg)2_relaxed.cif,0.9996809,-3.6881263052809545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Na(SrHg)2_relaxed.cif,-0.27747625,Ba4Na(SrHg)2,4.222222222222222,2.8196838978776713
InvDesFlow-AL-DPO,BaGaGeAu2_relaxed.cif,0.002037093,-8.949875251942277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGaGeAu2_relaxed.cif,-0.5539384,BaGaGeAu2,7.0,5.019960159204453
InvDesFlow-AL-DPO,BaHgPd5_relaxed.cif,-8.866191e-06,-0.5765719073811922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHgPd5_relaxed.cif,-0.2999153,BaHgPd5,6.0,1.1952286093343936
InvDesFlow-AL-DPO,Al5Zn(Cu5Pt)2_relaxed.cif,7.4442476e-05,-1.1193228393405049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Zn(Cu5Pt)2_relaxed.cif,-0.33909512,Al5Zn(Cu5Pt)2,11.666666666666666,0.7453559924999299
InvDesFlow-AL-DPO,BaSr2LiAu_relaxed.cif,-0.002734758,-0.5897659730656662,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2LiAu_relaxed.cif,-0.3457141,BaSr2LiAu,4.0,4.0
InvDesFlow-AL-DPO,C5SeO14_relaxed.cif,0.998214,-0.6768856625502276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/C5SeO14_relaxed.cif,-1.2948456,C5SeO14,1.3,0.5567764362830021
InvDesFlow-AL-DPO,Ca2AlHg_relaxed.cif,-0.001130499,-9.316062619276994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2AlHg_relaxed.cif,-0.39990944,Ca2AlHg,8.0,0.0
InvDesFlow-AL-DPO,BaCaH3Cl_relaxed.cif,0.99957716,-1.2842558421745418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaH3Cl_relaxed.cif,-1.2132014,BaCaH3Cl,3.3333333333333335,1.4907119849998598
InvDesFlow-AL-DPO,Ba2CaTl2_relaxed.cif,-0.0021287873,-3.1647556719931515e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CaTl2_relaxed.cif,-0.3711058,Ba2CaTl2,4.8,0.7483314773547882
InvDesFlow-AL-DPO,BaInBr4_relaxed.cif,0.99997723,-1.244718367586282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaInBr4_relaxed.cif,-1.7759113,BaInBr4,2.7222222222222223,1.9945914523351382
InvDesFlow-AL-DPO,AlGaH8_relaxed.cif,0.9981326,-1.1741492292565066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGaH8_relaxed.cif,-0.07066569,AlGaH8,1.6,0.9165151389911681
InvDesFlow-AL-DPO,Ba2SiAu3_relaxed.cif,0.001083672,-0.0385327807439851,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SiAu3_relaxed.cif,-0.69532824,Ba2SiAu3,5.5,4.645786621588784
InvDesFlow-AL-DPO,Ba2Mg2Pb2F11_relaxed.cif,1.0007592,-2.7330133159941568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Mg2Pb2F11_relaxed.cif,-3.50621,Ba2Mg2Pb2F11,2.5294117647058822,2.1176470588235294
InvDesFlow-AL-DPO,Ba3Sr3AgTe2_relaxed.cif,0.09366732,-7.006906964643486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Sr3AgTe2_relaxed.cif,-0.85649335,Ba3Sr3AgTe2,5.666666666666667,2.748737083745107
InvDesFlow-AL-DPO,AlCrNiPd_relaxed.cif,0.000299301,-1.5574838818912815,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCrNiPd_relaxed.cif,-0.3809982,AlCrNiPd,8.0,1.224744871391589
InvDesFlow-AL-DPO,BaH8I_relaxed.cif,0.9986595,-0.1902696644614865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH8I_relaxed.cif,-0.3577626,BaH8I,3.5,5.572252686302013
InvDesFlow-AL-DPO,BaLi2SnS4_relaxed.cif,0.99892676,-0.0577962106407383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2SnS4_relaxed.cif,-1.5017385,BaLi2SnS4,4.0,1.5811388300841898
InvDesFlow-AL-DPO,Ag4PbAuBr8_relaxed.cif,1.0009154,-0.599976661199007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4PbAuBr8_relaxed.cif,-0.5106002,Ag4PbAuBr8,2.4285714285714284,1.3997084244475302
InvDesFlow-AL-DPO,AgHg7Br12_relaxed.cif,0.99866474,-0.2215001979761275,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg7Br12_relaxed.cif,-0.6913104,AgHg7Br12,1.75,0.698212002188447
InvDesFlow-AL-DPO,BSe2SI3Br_relaxed.cif,0.9969536,-0.2170132443826024,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BSe2SI3Br_relaxed.cif,-0.38596004,BSe2SI3Br,1.125,0.33071891388307384
InvDesFlow-AL-DPO,Ca3(TbPt)2_relaxed.cif,-0.0017985925,-5.4724899325699983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3(TbPt)2_relaxed.cif,-0.74977374,Ca3(TbPt)2,3.4285714285714284,0.49487165930539345
InvDesFlow-AL-DPO,AlCu3Pd2_relaxed.cif,0.00018256158,-7.72938429731983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCu3Pd2_relaxed.cif,-0.3780557,AlCu3Pd2,12.0,0.0
InvDesFlow-AL-DPO,Ca2LuAlO6_relaxed.cif,0.9999509,-2.245939710912373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2LuAlO6_relaxed.cif,-3.1824152,Ca2LuAlO6,2.6,2.0591260281974
InvDesFlow-AL-DPO,BaCl_relaxed.cif,1.001447,-5.091776214068482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCl_relaxed.cif,-2.365705,BaCl,6.0,0.0
InvDesFlow-AL-DPO,BaSr2CaN_relaxed.cif,-0.0031350479,-7.90544790499291e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2CaN_relaxed.cif,-0.4168998,BaSr2CaN,2.8,1.6
InvDesFlow-AL-DPO,Ca3Mn4RuO12_relaxed.cif,0.99778855,-0.1000064241196833,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Mn4RuO12_relaxed.cif,-2.2641003,Ca3Mn4RuO12,3.25,1.6393596310755
InvDesFlow-AL-DPO,BaLi(MnBr4)2_relaxed.cif,0.99786544,-0.1236059009535413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(MnBr4)2_relaxed.cif,-1.5615624,BaLi(MnBr4)2,2.75,1.5343293866268306
InvDesFlow-AL-DPO,Ba3O_relaxed.cif,-0.004371412,-0.0183576585874137,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3O_relaxed.cif,-1.42615,Ba3O,2.5,1.5
InvDesFlow-AL-DPO,Ba2La(BO3)2_relaxed.cif,1.0004766,-0.0198384659242592,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2La(BO3)2_relaxed.cif,-3.3103793,Ba2La(BO3)2,2.727272727272727,2.1358800226310417
InvDesFlow-AL-DPO,Ba2Tl3Ag2_relaxed.cif,-0.001710631,-1.0887156315465507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Tl3Ag2_relaxed.cif,-0.3276236,Ba2Tl3Ag2,6.0,3.8172540616821107
InvDesFlow-AL-DPO,Ca2NiP_relaxed.cif,-0.002313789,-0.2128272021498271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2NiP_relaxed.cif,-0.7990389,Ca2NiP,4.0,2.0
InvDesFlow-AL-DPO,Ag2Hg3_relaxed.cif,0.00063671917,-6.720584690369607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Hg3_relaxed.cif,0.034090936,Ag2Hg3,8.4,1.2
InvDesFlow-AL-DPO,Ca3InGaHg_relaxed.cif,-0.0024169087,-5.316652692463693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3InGaHg_relaxed.cif,-0.50520396,Ca3InGaHg,8.0,0.0
InvDesFlow-AL-DPO,BaTl5Bi2_relaxed.cif,0.00050417706,-0.0138746970546786,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl5Bi2_relaxed.cif,-0.20174989,BaTl5Bi2,5.25,1.1989578808281798
InvDesFlow-AL-DPO,Ba3Na3SnBi_relaxed.cif,0.9995116,-0.0076561332098634,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Na3SnBi_relaxed.cif,-0.45773923,Ba3Na3SnBi,3.5,0.9354143466934853
InvDesFlow-AL-DPO,BaGa2NiPt4_relaxed.cif,-0.00049484894,-4.1338006397037474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGa2NiPt4_relaxed.cif,-0.64380944,BaGa2NiPt4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,BaNa2H8Rh_relaxed.cif,0.9990053,-2.3717934699969086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2H8Rh_relaxed.cif,-0.5108881,BaNa2H8Rh,3.3333333333333335,3.56682242650545
InvDesFlow-AL-DPO,AlCd3_relaxed.cif,-0.0012496971,-8.100612934994738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCd3_relaxed.cif,0.0076263845,AlCd3,9.0,2.1213203435596424
InvDesFlow-AL-DPO,AlZnGaAu_relaxed.cif,0.0005095899,-0.3825793832659961,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnGaAu_relaxed.cif,-0.16022222,AlZnGaAu,6.0,0.0
InvDesFlow-AL-DPO,BaSrEr2Bi3Te_relaxed.cif,0.9982979,-0.0166751028026576,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrEr2Bi3Te_relaxed.cif,-1.1307849,BaSrEr2Bi3Te,5.0,1.118033988749895
InvDesFlow-AL-DPO,AlCd2(AgAu2)2_relaxed.cif,0.00068189576,-3.2093264771485834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCd2(AgAu2)2_relaxed.cif,-0.15793337,AlCd2(AgAu2)2,9.222222222222221,2.615244954653293
InvDesFlow-AL-DPO,Ba2LiH6Ir_relaxed.cif,-0.0016865693,-1.171812607417271e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiH6Ir_relaxed.cif,-0.57016146,Ba2LiH6Ir,4.2,4.354308211415448
InvDesFlow-AL-DPO,BiHRh3_relaxed.cif,-0.0026715398,-1.3923424127007546e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiHRh3_relaxed.cif,-0.007641658,BiHRh3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca2TlAgCl8_relaxed.cif,1.0002741,-6.398509202760879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TlAgCl8_relaxed.cif,-1.8868974,Ca2TlAgCl8,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Ba3Cd2Ag2(HgSb)2_relaxed.cif,-0.0009155534,-0.457818754376089,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Cd2Ag2(HgSb)2_relaxed.cif,-0.56112015,Ba3Cd2Ag2(HgSb)2,5.090909090909091,2.6095818353467863
InvDesFlow-AL-DPO,Ba2Tl9In_relaxed.cif,-0.00088033825,-0.0042133887502051,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Tl9In_relaxed.cif,-0.21574448,Ba2Tl9In,9.0,1.9148542155126762
InvDesFlow-AL-DPO,BaNa4_relaxed.cif,-0.0023464672,-9.341469627642457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa4_relaxed.cif,-0.008698523,BaNa4,7.8,3.4292856398964493
InvDesFlow-AL-DPO,BaLi2Cu_relaxed.cif,-0.0010326952,-0.4868490849713131,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2Cu_relaxed.cif,0.010129929,BaLi2Cu,5.0,1.7320508075688772
InvDesFlow-AL-DPO,BaGa9Co2_relaxed.cif,-0.000778988,-5.686321267241417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGa9Co2_relaxed.cif,-0.3284759,BaGa9Co2,5.0,2.7386127875258306
InvDesFlow-AL-DPO,BaCu2Pt_relaxed.cif,-0.0005683303,-4.5102115787484026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCu2Pt_relaxed.cif,-0.35870087,BaCu2Pt,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Ca2Co2P3_relaxed.cif,-0.0014534295,-0.5447397656110644,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Co2P3_relaxed.cif,-0.9019718,Ca2Co2P3,3.4285714285714284,0.7284313590846836
InvDesFlow-AL-DPO,Ag5SnPb6_relaxed.cif,-9.931624e-06,-0.181784393976136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5SnPb6_relaxed.cif,0.007654175,Ag5SnPb6,5.5,1.6583123951777
InvDesFlow-AL-DPO,Al2Zn2Co4H_relaxed.cif,3.6358833e-06,-9.31321589423364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Zn2Co4H_relaxed.cif,-0.2834133,Al2Zn2Co4H,3.111111111111111,3.034777840832814
InvDesFlow-AL-DPO,Al2InGaAg2_relaxed.cif,-0.0003112927,-0.0281971346007118,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2InGaAg2_relaxed.cif,-0.058529973,Al2InGaAg2,8.166666666666666,1.0671873729054748
InvDesFlow-AL-DPO,B3MoPb3O13_relaxed.cif,0.99943984,-0.0830064800101933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B3MoPb3O13_relaxed.cif,-1.9915005,B3MoPb3O13,2.25,1.5451537140362444
InvDesFlow-AL-DPO,Au3Cl8_relaxed.cif,1.0030003,-0.4433331567543788,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Au3Cl8_relaxed.cif,-0.667459,Au3Cl8,2.1818181818181817,1.192261549873091
InvDesFlow-AL-DPO,BaNa(GaCu)2_relaxed.cif,-0.0017217919,-9.451927637363789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa(GaCu)2_relaxed.cif,-0.17190456,BaNa(GaCu)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,Ba2TlVCO7_relaxed.cif,0.99938536,-1.0496120250026444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2TlVCO7_relaxed.cif,-2.5787246,Ba2TlVCO7,2.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,Ba2SiPt2_relaxed.cif,0.0006053522,-7.835308168958129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SiPt2_relaxed.cif,-0.8329669,Ba2SiPt2,5.2,2.315167380558045
InvDesFlow-AL-DPO,BaNa(ZnSn)2_relaxed.cif,-0.0016435459,-7.71735967161277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa(ZnSn)2_relaxed.cif,-0.3894047,BaNa(ZnSn)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ca2PrZnN_relaxed.cif,-0.0034986436,-1.291175379547961,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2PrZnN_relaxed.cif,-0.750937,Ca2PrZnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,BaCa3N_relaxed.cif,-0.0034853965,-9.048851675287805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa3N_relaxed.cif,-0.6339204,BaCa3N,4.8,3.919183588453085
InvDesFlow-AL-DPO,AgHg4Br11_relaxed.cif,0.99903405,-0.5830412910498891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg4Br11_relaxed.cif,-0.7299526,AgHg4Br11,2.25,1.0897247358851685
InvDesFlow-AL-DPO,Ba(TiPt)2_relaxed.cif,-0.0007304996,-6.283652245198891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(TiPt)2_relaxed.cif,-0.7573998,Ba(TiPt)2,6.4,4.800000000000001
InvDesFlow-AL-DPO,Be4CoAg_relaxed.cif,0.00087974593,-2.13721457014132e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be4CoAg_relaxed.cif,-0.13952875,Be4CoAg,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Ca2GaRu2_relaxed.cif,-0.0013287142,-8.847763278367948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2GaRu2_relaxed.cif,-0.25049576,Ca2GaRu2,5.6,1.9595917942265424
InvDesFlow-AL-DPO,CO7_relaxed.cif,0.9846734,-1.460542458713762,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/CO7_relaxed.cif,-0.7793188,CO7,1.25,0.6614378277661477
InvDesFlow-AL-DPO,AlZn3Cu2_relaxed.cif,7.737428e-05,-8.51269154016088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn3Cu2_relaxed.cif,-0.11130732,AlZn3Cu2,9.0,0.5773502691896257
InvDesFlow-AL-DPO,Ba4AsPtI2_relaxed.cif,1.0014306,-3.56506988345766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4AsPtI2_relaxed.cif,-1.3904163,Ba4AsPtI2,4.5,1.5
InvDesFlow-AL-DPO,BaVHN3_relaxed.cif,0.9988538,-0.347574554252802,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaVHN3_relaxed.cif,-1.0209785,BaVHN3,2.6666666666666665,1.7950549357115013
InvDesFlow-AL-DPO,Ca3TlIn7_relaxed.cif,-0.0012270883,-0.0287669074507013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3TlIn7_relaxed.cif,-0.35801256,Ca3TlIn7,8.636363636363637,1.2984415324623362
InvDesFlow-AL-DPO,Ca4PtPb_relaxed.cif,-0.00075557455,-9.345617825123505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4PtPb_relaxed.cif,-0.67729366,Ca4PtPb,4.333333333333333,2.9814239699997196
InvDesFlow-AL-DPO,CO4_relaxed.cif,0.99761593,-1.056041281123889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/CO4_relaxed.cif,-0.9971267,CO4,1.3333333333333333,0.699205898780101
InvDesFlow-AL-DPO,BaLi3P2F14_relaxed.cif,1.0009977,-0.7424942083674101,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi3P2F14_relaxed.cif,-3.2281697,BaLi3P2F14,1.85,1.5256146302392357
InvDesFlow-AL-DPO,AgPt2Rh_relaxed.cif,-0.0020997748,-0.0418806414539225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPt2Rh_relaxed.cif,0.018554717,AgPt2Rh,12.0,0.0
InvDesFlow-AL-DPO,Al3Ga3Ag4_relaxed.cif,0.00039028376,-0.0040361710548906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Ga3Ag4_relaxed.cif,-0.028846845,Al3Ga3Ag4,7.8,1.5999999999999999
InvDesFlow-AL-DPO,Be3HgCl16_relaxed.cif,1.0010076,-0.6261654330825097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be3HgCl16_relaxed.cif,-1.3256423,Be3HgCl16,1.55,0.7399324293474372
InvDesFlow-AL-DPO,Ba8Ga2Rh_relaxed.cif,-0.0011900067,-0.4988216275115273,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Ga2Rh_relaxed.cif,-0.20731688,Ba8Ga2Rh,3.3636363636363638,1.9198829165402616
InvDesFlow-AL-DPO,Ca2Tl2HgPb2_relaxed.cif,0.00093958154,-0.0179784175778293,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tl2HgPb2_relaxed.cif,-0.35808775,Ca2Tl2HgPb2,11.0,1.0690449676496976
InvDesFlow-AL-DPO,Ca4P3HO12_relaxed.cif,0.99982107,-0.7526974957113636,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4P3HO12_relaxed.cif,-3.045656,Ca4P3HO12,2.35,1.5256146302392357
InvDesFlow-AL-DPO,Al2In3Cu(GeS6)2_relaxed.cif,1.0005307,-0.1824539198028254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2In3Cu(GeS6)2_relaxed.cif,-0.97790384,Al2In3Cu(GeS6)2,2.6,0.9695359714832658
InvDesFlow-AL-DPO,AgBP2(O2F3)2_relaxed.cif,1.0017092,-1.5169249704310093,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgBP2(O2F3)2_relaxed.cif,-2.6136074,AgBP2(O2F3)2,1.6428571428571428,1.2309777099724344
InvDesFlow-AL-DPO,BaAsO_relaxed.cif,0.99923575,-0.0777943611788967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAsO_relaxed.cif,-2.0086608,BaAsO,1.9166666666666667,1.1873172373979173
InvDesFlow-AL-DPO,Ba3CaCd3In5_relaxed.cif,-0.0017035045,-0.4511031873585391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3CaCd3In5_relaxed.cif,-0.41348758,Ba3CaCd3In5,4.5,2.5
InvDesFlow-AL-DPO,BaYPd_relaxed.cif,-0.0013143308,-0.3259995358640185,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaYPd_relaxed.cif,-0.5881453,BaYPd,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,BaNaAg_relaxed.cif,-0.001615975,-2.6751724096170726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaAg_relaxed.cif,-0.18878406,BaNaAg,3.0,2.160246899469287
InvDesFlow-AL-DPO,BePt10_relaxed.cif,-0.0020188428,-3.0221779907247663,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BePt10_relaxed.cif,-0.1888098,BePt10,7.2727272727272725,5.241285565599846
InvDesFlow-AL-DPO,Ca2Al2Zn3Ag_relaxed.cif,-0.0006173365,-4.292093617513225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al2Zn3Ag_relaxed.cif,-0.24616346,Ca2Al2Zn3Ag,8.0,0.0
InvDesFlow-AL-DPO,BaLiCdInGa_relaxed.cif,-0.0027605519,-0.0420053959331519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiCdInGa_relaxed.cif,-0.37190664,BaLiCdInGa,6.8,4.621688003316537
InvDesFlow-AL-DPO,BaTlHg_relaxed.cif,-0.000880938,-8.212525530346423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTlHg_relaxed.cif,-0.43979412,BaTlHg,6.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,BeInP_relaxed.cif,1.0041207,-9.148653263116636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeInP_relaxed.cif,0.037577614,BeInP,6.0,4.242640687119285
InvDesFlow-AL-DPO,BaTiAgO3_relaxed.cif,1.0012367,-1.1409914182499401e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTiAgO3_relaxed.cif,-2.694545,BaTiAgO3,2.6666666666666665,1.1055415967851332
InvDesFlow-AL-DPO,BaLi2CeCd2_relaxed.cif,-0.0024460033,-7.061864780714403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2CeCd2_relaxed.cif,-0.13899136,BaLi2CeCd2,7.0,4.281744192888376
InvDesFlow-AL-DPO,Ba(SnS2)2_relaxed.cif,0.99927235,-0.035998354937079,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(SnS2)2_relaxed.cif,-1.2522981,Ba(SnS2)2,3.2857142857142856,1.4846149779161806
InvDesFlow-AL-DPO,Ba(NaBi)2_relaxed.cif,0.99901235,-1.7380171435957203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(NaBi)2_relaxed.cif,-0.63651454,Ba(NaBi)2,5.2,1.469693845669907
InvDesFlow-AL-DPO,Ba8AgAs2PBr4_relaxed.cif,0.9964719,-5.761028068943295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8AgAs2PBr4_relaxed.cif,-1.6072056,Ba8AgAs2PBr4,5.375,0.8569568250501305
InvDesFlow-AL-DPO,AlCo2BRu_relaxed.cif,-0.0013635084,-2.686044269757932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCo2BRu_relaxed.cif,-0.45649686,AlCo2BRu,4.8,3.919183588453085
InvDesFlow-AL-DPO,AlV4FeReW_relaxed.cif,-0.00079496205,-0.0865813297882377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlV4FeReW_relaxed.cif,-0.24323842,AlV4FeReW,8.0,0.0
InvDesFlow-AL-DPO,BaGaAg_relaxed.cif,-0.001529932,-7.14691912945103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGaAg_relaxed.cif,-0.4015504,BaGaAg,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ca3SmZn4_relaxed.cif,-0.0010396503,-1.2521495938342874e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3SmZn4_relaxed.cif,-0.26310086,Ca3SmZn4,8.0,0.0
InvDesFlow-AL-DPO,BaTm(InBr4)2_relaxed.cif,0.99836147,-1.3946919817154049,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTm(InBr4)2_relaxed.cif,-1.7866745,BaTm(InBr4)2,2.8333333333333335,2.266911751455907
InvDesFlow-AL-DPO,AgPd2Pb_relaxed.cif,-0.0006990358,-7.059685660175526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPd2Pb_relaxed.cif,-0.21680754,AgPd2Pb,12.0,0.0
InvDesFlow-AL-DPO,BaSr7Pd2_relaxed.cif,0.0005227253,-6.697784460867918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr7Pd2_relaxed.cif,-0.36294034,BaSr7Pd2,3.6,3.2924155266308657
InvDesFlow-AL-DPO,BaCu(NiPb)2_relaxed.cif,-0.0008678697,-0.5990648279057825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCu(NiPb)2_relaxed.cif,0.23097631,BaCu(NiPb)2,3.0,1.8257418583505538
InvDesFlow-AL-DPO,Ca(SiPd2)2_relaxed.cif,0.00024330243,-9.537165767320176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(SiPd2)2_relaxed.cif,-0.75587535,Ca(SiPd2)2,4.857142857142857,4.733726150223111
InvDesFlow-AL-DPO,Ba2NaSrCd_relaxed.cif,0.9940051,-9.779115712905897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NaSrCd_relaxed.cif,-0.12945202,Ba2NaSrCd,1.8,1.1661903789690602
InvDesFlow-AL-DPO,Al2SiNi5H2_relaxed.cif,0.0003907904,-1.678335638292337,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2SiNi5H2_relaxed.cif,-0.43313205,Al2SiNi5H2,2.6,3.1685959035509725
InvDesFlow-AL-DPO,Al5Re2Ag_relaxed.cif,0.00036031008,-2.4167445747144285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Re2Ag_relaxed.cif,-0.24549115,Al5Re2Ag,9.5,1.3228756555322954
InvDesFlow-AL-DPO,BaIn2F7_relaxed.cif,0.9963473,-3.1804182438617072,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn2F7_relaxed.cif,-3.257168,BaIn2F7,3.8,2.85657137141714
InvDesFlow-AL-DPO,BaMg3Hg4_relaxed.cif,-0.0004989356,-8.779157620896945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg3Hg4_relaxed.cif,-0.33718976,BaMg3Hg4,6.5,1.5
InvDesFlow-AL-DPO,Ba2PdAu2_relaxed.cif,0.00018271804,-0.7623403180972561,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2PdAu2_relaxed.cif,-0.6856786,Ba2PdAu2,5.2,2.315167380558045
InvDesFlow-AL-DPO,BaNa2AlH8_relaxed.cif,0.9983033,-4.995310388403966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2AlH8_relaxed.cif,-0.40987992,BaNa2AlH8,2.3333333333333335,3.2231799343022853
InvDesFlow-AL-DPO,AgCS2_relaxed.cif,0.0005222708,-1.1393596238591135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgCS2_relaxed.cif,0.03081192,AgCS2,2.25,0.82915619758885
InvDesFlow-AL-DPO,Ba2LiIr2_relaxed.cif,-0.0006482005,-0.1460059219439943,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiIr2_relaxed.cif,-0.22086698,Ba2LiIr2,2.8,1.7204650534085255
InvDesFlow-AL-DPO,BaLi2InSe4_relaxed.cif,0.9970639,-0.278190527225385,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2InSe4_relaxed.cif,-1.2933873,BaLi2InSe4,4.0,1.5811388300841898
InvDesFlow-AL-DPO,Ca4Pd5Au_relaxed.cif,-0.0016000904,-8.110359281782906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Pd5Au_relaxed.cif,-0.7438078,Ca4Pd5Au,5.7,1.4177446878757827
InvDesFlow-AL-DPO,AlGa2Cu_relaxed.cif,-0.0014051497,-8.55455429350675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa2Cu_relaxed.cif,-0.050747707,AlGa2Cu,6.0,2.1213203435596424
InvDesFlow-AL-DPO,BaCaErI6_relaxed.cif,1.0013025,-8.362679035382393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaErI6_relaxed.cif,-1.4864683,BaCaErI6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Ca3PrAgRuRh2_relaxed.cif,-0.0015081353,-0.0368521610124851,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3PrAgRuRh2_relaxed.cif,-0.233314,Ca3PrAgRuRh2,6.375,2.8256636388643286
InvDesFlow-AL-DPO,Ba5Au4I3_relaxed.cif,-0.00035354868,-0.0747797815554417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5Au4I3_relaxed.cif,-1.224796,Ba5Au4I3,4.25,0.7216878364870323
InvDesFlow-AL-DPO,BHBrF6_relaxed.cif,0.99763536,-0.5791445021955262,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BHBrF6_relaxed.cif,-2.0710618,BHBrF6,1.3333333333333333,0.6666666666666666
InvDesFlow-AL-DPO,BaLi2Ag_relaxed.cif,-0.002803348,-6.442346597966605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2Ag_relaxed.cif,-0.18203908,BaLi2Ag,7.25,2.165063509461097
InvDesFlow-AL-DPO,Ag3Pd2_relaxed.cif,0.000101841986,-9.409751175389062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3Pd2_relaxed.cif,-0.024485081,Ag3Pd2,12.0,0.0
InvDesFlow-AL-DPO,AlOs_relaxed.cif,-0.001342088,-0.0497574862198625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlOs_relaxed.cif,-0.35492402,AlOs,7.9,1.57797338380595
InvDesFlow-AL-DPO,Al5Ni7_relaxed.cif,0.0006021969,-1.6820748809900483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Ni7_relaxed.cif,-0.56750613,Al5Ni7,11.333333333333334,0.74535599249993
InvDesFlow-AL-DPO,BaIn(GaAu)2_relaxed.cif,0.00016845018,-0.0076848294270704,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn(GaAu)2_relaxed.cif,-0.48561782,BaIn(GaAu)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ca2Eu(SiAu)2_relaxed.cif,5.4184347e-05,-7.383466064989714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Eu(SiAu)2_relaxed.cif,-0.7118132,Ca2Eu(SiAu)2,5.142857142857143,3.0904725218262765
InvDesFlow-AL-DPO,Ba8P3PtI3_relaxed.cif,0.99863243,-0.0006805989934977,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8P3PtI3_relaxed.cif,-1.3203226,Ba8P3PtI3,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Ba8Na3Bi3N_relaxed.cif,0.90367925,-6.603705956866958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Na3Bi3N_relaxed.cif,-0.5811833,Ba8Na3Bi3N,3.4,2.1540659228538015
InvDesFlow-AL-DPO,Ba2Tl3Zn(CdAu)2_relaxed.cif,-0.001388263,-0.0213795660579143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Tl3Zn(CdAu)2_relaxed.cif,-0.36573642,Ba2Tl3Zn(CdAu)2,5.1,2.3
InvDesFlow-AL-DPO,AsPt_relaxed.cif,-0.00017818809,-0.4581879246765144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPt_relaxed.cif,-0.46993667,AsPt,7.0,1.0
InvDesFlow-AL-DPO,Be2NbReRu2_relaxed.cif,-0.000359416,-0.7610211715684476,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2NbReRu2_relaxed.cif,-0.32132676,Be2NbReRu2,6.666666666666667,1.5986105077709065
InvDesFlow-AL-DPO,Ba3(SnBi2)2_relaxed.cif,0.00081551075,-0.0711095830698731,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3(SnBi2)2_relaxed.cif,-0.6443513,Ba3(SnBi2)2,4.666666666666667,3.197221015541813
InvDesFlow-AL-DPO,Ba2Li3TaO6_relaxed.cif,0.9981836,-0.993813914305921,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Li3TaO6_relaxed.cif,-2.9010446,Ba2Li3TaO6,3.25,1.0897247358851685
InvDesFlow-AL-DPO,BaYb(CuCl4)2_relaxed.cif,0.9999374,-0.0109802843534567,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaYb(CuCl4)2_relaxed.cif,-1.9178598,BaYb(CuCl4)2,2.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,BaGaAgAu2_relaxed.cif,-0.0004766509,-0.1900001340883042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGaAgAu2_relaxed.cif,-0.5095911,BaGaAgAu2,5.6,5.388877434122992
InvDesFlow-AL-DPO,AgHg(H4Ir)2_relaxed.cif,0.00039893016,-0.0501307741793458,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg(H4Ir)2_relaxed.cif,-0.043334365,AgHg(H4Ir)2,2.4166666666666665,1.3202482931462385
InvDesFlow-AL-DPO,AlAgSe2_relaxed.cif,0.0042204857,-0.2643640503683032,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAgSe2_relaxed.cif,-0.5948211,AlAgSe2,2.5,1.5
InvDesFlow-AL-DPO,BeFe2Si_relaxed.cif,0.00033071637,1.1631912703264897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeFe2Si_relaxed.cif,-0.38403404,BeFe2Si,8.0,0.0
InvDesFlow-AL-DPO,Ba3Hg6Pb_relaxed.cif,-0.00057483464,-0.1946694471049056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Hg6Pb_relaxed.cif,-0.46034455,Ba3Hg6Pb,4.5,1.9621416870348585
InvDesFlow-AL-DPO,Ba2Na3Si(H2S3)2_relaxed.cif,0.99998677,-0.0915362986141817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Na3Si(H2S3)2_relaxed.cif,-1.2596756,Ba2Na3Si(H2S3)2,1.8125,1.4238482187368147
InvDesFlow-AL-DPO,AgSb_relaxed.cif,0.000700593,-2.2651385307552387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSb_relaxed.cif,0.041371748,AgSb,4.0,0.0
InvDesFlow-AL-DPO,BeS_relaxed.cif,0.99612975,-0.2576151388821155,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeS_relaxed.cif,-1.1994495,BeS,4.0,0.0
InvDesFlow-AL-DPO,Ba2MgIn_relaxed.cif,-0.0008628294,-0.0071354255069266,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MgIn_relaxed.cif,-0.24352542,Ba2MgIn,3.65,1.4239030865898141
InvDesFlow-AL-DPO,BaNaCd2In4Au_relaxed.cif,-0.0012279376,-0.244051754996646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaCd2In4Au_relaxed.cif,-0.30949914,BaNaCd2In4Au,5.222222222222222,2.698879511442471
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InvDesFlow-AL-DPO,Bi4HPd5_relaxed.cif,-0.00075609237,-0.3242353691912884,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi4HPd5_relaxed.cif,-0.24641834,Bi4HPd5,4.5,2.8722813232690143
InvDesFlow-AL-DPO,Ag2SnI7_relaxed.cif,0.80045223,-1.1342684390007935,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2SnI7_relaxed.cif,-0.3523926,Ag2SnI7,2.8,1.4000000000000001
InvDesFlow-AL-DPO,BaLi2CuF4_relaxed.cif,-0.00036192313,-2.975332317280948,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2CuF4_relaxed.cif,-2.8531733,BaLi2CuF4,2.625,1.79843682124227
InvDesFlow-AL-DPO,AlZnAg_relaxed.cif,0.0014594011,-0.3531828512031383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnAg_relaxed.cif,-0.05096884,AlZnAg,8.333333333333334,2.6246692913372702
InvDesFlow-AL-DPO,Ca2Tm3CdTe8_relaxed.cif,0.9991007,-7.538375311688549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tm3CdTe8_relaxed.cif,-1.4129844,Ca2Tm3CdTe8,5.142857142857143,0.832993127835043
InvDesFlow-AL-DPO,Ba4HgBiSe6_relaxed.cif,0.9998646,-0.2950829016369203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4HgBiSe6_relaxed.cif,-1.650278,Ba4HgBiSe6,3.4166666666666665,2.1778557242286634
InvDesFlow-AL-DPO,Ag2Pt3Rh_relaxed.cif,-0.001842007,-6.183298618516148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Pt3Rh_relaxed.cif,0.01989232,Ag2Pt3Rh,12.0,0.0
InvDesFlow-AL-DPO,BiPd4Se3_relaxed.cif,-0.0010172054,-1.489060144993713,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiPd4Se3_relaxed.cif,-0.3323461,BiPd4Se3,5.375,1.4086784586980805
InvDesFlow-AL-DPO,Ca2Ni3Pt_relaxed.cif,-0.0010885745,-1.346423964668621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ni3Pt_relaxed.cif,-0.43987882,Ca2Ni3Pt,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,BaAgBr2_relaxed.cif,0.9981445,-1.1905044030179237,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAgBr2_relaxed.cif,-1.7048013,BaAgBr2,3.25,1.6393596310755
InvDesFlow-AL-DPO,Ba6Sr5N_relaxed.cif,-0.0043758824,-8.194226259099498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6Sr5N_relaxed.cif,-0.2143572,Ba6Sr5N,6.0,5.244044240850758
InvDesFlow-AL-DPO,AlPd2Au_relaxed.cif,0.0013121627,-6.482183230556156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlPd2Au_relaxed.cif,-0.621541,AlPd2Au,7.0,3.3166247903554
InvDesFlow-AL-DPO,BaLi(InGa)2_relaxed.cif,-0.0019664243,-1.110756559152174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(InGa)2_relaxed.cif,-0.37499887,BaLi(InGa)2,6.0,3.0
InvDesFlow-AL-DPO,BeSiRh_relaxed.cif,-7.829815e-05,-1.6576386266225993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeSiRh_relaxed.cif,-0.6208601,BeSiRh,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,AlAg3F5_relaxed.cif,0.0030947924,-1.2268901414219024,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAg3F5_relaxed.cif,-2.288321,AlAg3F5,2.888888888888889,2.3778816176702997
InvDesFlow-AL-DPO,BaSm2(ZnGa)2_relaxed.cif,-0.0020035654,-0.3048757231552178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSm2(ZnGa)2_relaxed.cif,-0.41622338,BaSm2(ZnGa)2,5.428571428571429,3.736199094463434
InvDesFlow-AL-DPO,AlGa4Ag_relaxed.cif,-0.0005861558,-9.03350775615259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa4Ag_relaxed.cif,-0.003924191,AlGa4Ag,9.166666666666666,0.6871842709362768
InvDesFlow-AL-DPO,Ca2GaIrC_relaxed.cif,-0.0010387152,-2.1158074065506702,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2GaIrC_relaxed.cif,-0.39960104,Ca2GaIrC,3.2,2.4000000000000004
InvDesFlow-AL-DPO,BaCdC2IO7_relaxed.cif,0.99895763,-0.3823458717895013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdC2IO7_relaxed.cif,-1.8043534,BaCdC2IO7,1.9166666666666667,1.3819269959814167
InvDesFlow-AL-DPO,Ca2Ho3Cd_relaxed.cif,-0.0015192591,-0.0290326118920905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ho3Cd_relaxed.cif,-0.08840513,Ca2Ho3Cd,8.166666666666666,3.2871804872193366
InvDesFlow-AL-DPO,BaMg5Pt2_relaxed.cif,-0.0010963269,-3.9300442812778825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg5Pt2_relaxed.cif,-0.60955596,BaMg5Pt2,6.0,4.092676385936225
InvDesFlow-AL-DPO,Ba3Sr8Ca3_relaxed.cif,-0.0025848001,-8.017420856380531e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Sr8Ca3_relaxed.cif,-0.036904767,Ba3Sr8Ca3,7.5,1.1801936887041646
InvDesFlow-AL-DPO,AlPt3_relaxed.cif,-0.00055124983,-1.2975177031791393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlPt3_relaxed.cif,-0.6996788,AlPt3,10.5,0.8660254037844386
InvDesFlow-AL-DPO,Be2TlClO4_relaxed.cif,0.99938846,-0.3231290748703425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2TlClO4_relaxed.cif,-1.8233937,Be2TlClO4,2.5,0.8660254037844386
InvDesFlow-AL-DPO,BaSi2Ag3S8_relaxed.cif,1.0005918,-0.0643929462384797,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSi2Ag3S8_relaxed.cif,-0.9450439,BaSi2Ag3S8,2.357142857142857,1.5859716650838942
InvDesFlow-AL-DPO,B2Pd7Rh_relaxed.cif,4.8343092e-05,-6.909696458599018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B2Pd7Rh_relaxed.cif,-0.216727,B2Pd7Rh,2.4,1.8547236990991407
InvDesFlow-AL-DPO,BiRhO2_relaxed.cif,-0.0013727099,-0.8269799924470149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiRhO2_relaxed.cif,-1.1166153,BiRhO2,3.5,1.5
InvDesFlow-AL-DPO,BaBePt_relaxed.cif,-0.0006281659,-0.7038627067552143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaBePt_relaxed.cif,-0.62825483,BaBePt,4.5,1.5
InvDesFlow-AL-DPO,Ba3Na2Pb_relaxed.cif,-0.0017475337,-0.5643424981032255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Na2Pb_relaxed.cif,-0.27678496,Ba3Na2Pb,9.0,0.5773502691896257
InvDesFlow-AL-DPO,BaTlSI_relaxed.cif,0.99896955,-0.0258352877009265,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTlSI_relaxed.cif,-1.5961119,BaTlSI,3.75,1.299038105676658
InvDesFlow-AL-DPO,Ca2Cd7Sn2Pb_relaxed.cif,-0.0012154989,-0.469111656229342,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Cd7Sn2Pb_relaxed.cif,-0.25451374,Ca2Cd7Sn2Pb,7.25,2.419538523492996
InvDesFlow-AL-DPO,BaNaTe_relaxed.cif,1.0003622,-0.5383543724892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaTe_relaxed.cif,-1.1474938,BaNaTe,6.333333333333333,1.247219128924647
InvDesFlow-AL-DPO,BaNaHgPb_relaxed.cif,-0.0021812096,-0.0102200869491004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaHgPb_relaxed.cif,-0.3932929,BaNaHgPb,6.75,2.5860201081971503
InvDesFlow-AL-DPO,BeZnNiAu_relaxed.cif,-1.9557774e-05,-0.52756430364774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeZnNiAu_relaxed.cif,-0.20489317,BeZnNiAu,8.0,4.0
InvDesFlow-AL-DPO,B(HO)5_relaxed.cif,0.9960462,-1.2942026315218698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B(HO)5_relaxed.cif,-1.4663936,B(HO)5,1.3636363636363635,0.642824346533225
InvDesFlow-AL-DPO,BaCdAgSnSe4_relaxed.cif,0.9991658,-0.4196517288240526,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdAgSnSe4_relaxed.cif,-1.0284613,BaCdAgSnSe4,3.625,0.6959705453537527
InvDesFlow-AL-DPO,Ba2Ca6Ir_relaxed.cif,-0.0019110516,-7.623007780675333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ca6Ir_relaxed.cif,-0.13320066,Ba2Ca6Ir,4.0,4.546060565661952
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InvDesFlow-AL-DPO,Ba3PrTe4_relaxed.cif,0.9990722,-9.26765237696077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3PrTe4_relaxed.cif,-1.8039684,Ba3PrTe4,5.75,0.4330127018922193
InvDesFlow-AL-DPO,BaLiMgAu2_relaxed.cif,-0.0012277924,-0.0463494884149418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiMgAu2_relaxed.cif,-0.62309307,BaLiMgAu2,5.2,1.469693845669907
InvDesFlow-AL-DPO,Ba2Mg2Sn_relaxed.cif,0.28908005,-0.4307291151137659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Mg2Sn_relaxed.cif,-0.34258035,Ba2Mg2Sn,5.6,1.9595917942265424
InvDesFlow-AL-DPO,Ba2GaSn_relaxed.cif,0.00043830276,-0.6593698109360864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2GaSn_relaxed.cif,-0.5823318,Ba2GaSn,8.0,0.0
InvDesFlow-AL-DPO,AlCrRu2C_relaxed.cif,-0.002041243,-1.552040205195409,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCrRu2C_relaxed.cif,-0.25421244,AlCrRu2C,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca3SnHgPbAu8_relaxed.cif,0.00050088763,-5.405694369368685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3SnHgPbAu8_relaxed.cif,-0.50356424,Ca3SnHgPbAu8,6.285714285714286,1.1605769149479943
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InvDesFlow-AL-DPO,BaNa2CdHg9_relaxed.cif,-0.0018558279,-6.251204735738702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2CdHg9_relaxed.cif,-0.2428289,BaNa2CdHg9,6.923076923076923,2.16480727376466
InvDesFlow-AL-DPO,AlAgHg2Te3_relaxed.cif,1.0003062,-0.1884839661652901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAgHg2Te3_relaxed.cif,-0.34769273,AlAgHg2Te3,3.2857142857142856,0.880630571852711
InvDesFlow-AL-DPO,Be8Nb2RuRh_relaxed.cif,-0.00031748787,-2.4704638650071595e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be8Nb2RuRh_relaxed.cif,-0.40818846,Be8Nb2RuRh,8.833333333333334,4.61579414137541
InvDesFlow-AL-DPO,BaLi2HoBr8_relaxed.cif,0.9992225,-1.434282745642904,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2HoBr8_relaxed.cif,-1.961255,BaLi2HoBr8,2.8333333333333335,1.7716909687891083
InvDesFlow-AL-DPO,AgPd_relaxed.cif,-3.797561e-05,-2.5756096578503892e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPd_relaxed.cif,-0.010293484,AgPd,12.0,0.0
InvDesFlow-AL-DPO,BaIn3Ga2_relaxed.cif,-0.000940647,-0.1508552382978406,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn3Ga2_relaxed.cif,-0.3117823,BaIn3Ga2,6.5,3.0413812651491097
InvDesFlow-AL-DPO,BaMg3_relaxed.cif,-0.00044869632,-1.4003570263538268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg3_relaxed.cif,-0.038936988,BaMg3,5.25,1.299038105676658
InvDesFlow-AL-DPO,Ca2Tl2Sn_relaxed.cif,0.00037893653,-0.2193357399118143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tl2Sn_relaxed.cif,-0.42555448,Ca2Tl2Sn,5.6,1.019803902718557
InvDesFlow-AL-DPO,Ba(LiBi)2_relaxed.cif,0.0006215535,-8.312878423002446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(LiBi)2_relaxed.cif,-0.66567004,Ba(LiBi)2,5.6,4.758150901348127
InvDesFlow-AL-DPO,Al2FeCu_relaxed.cif,0.00016004592,-1.323907535492661e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2FeCu_relaxed.cif,-0.3351,Al2FeCu,8.5,0.5
InvDesFlow-AL-DPO,Ag2PdSeCl6_relaxed.cif,1.0018424,-0.0472117880170289,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2PdSeCl6_relaxed.cif,-0.7803962,Ag2PdSeCl6,2.6,0.66332495807108
InvDesFlow-AL-DPO,AlCrIrPt_relaxed.cif,-0.00052332133,-6.006145030394883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCrIrPt_relaxed.cif,-0.6059936,AlCrIrPt,12.0,0.0
InvDesFlow-AL-DPO,BaInPb3_relaxed.cif,-0.00058471784,-6.591863574793366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaInPb3_relaxed.cif,-0.31788132,BaInPb3,5.4,2.870540018881465
InvDesFlow-AL-DPO,As3I17_relaxed.cif,1.0002247,-0.0923252720206023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/As3I17_relaxed.cif,-0.4049592,As3I17,1.4,0.8602325267042626
InvDesFlow-AL-DPO,BeF4_relaxed.cif,1.0024558,-2.184380406341227,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeF4_relaxed.cif,-2.4749837,BeF4,1.6,1.2
InvDesFlow-AL-DPO,Ba2CdPb_relaxed.cif,-0.001920592,-4.978305387706165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CdPb_relaxed.cif,-0.5201259,Ba2CdPb,8.0,0.0
InvDesFlow-AL-DPO,Ba2BeGaAu6_relaxed.cif,0.00041238964,-6.042552807442804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2BeGaAu6_relaxed.cif,-0.5465133,Ba2BeGaAu6,4.6,4.340506882842141
InvDesFlow-AL-DPO,BaCdGa3_relaxed.cif,-0.0017016418,-0.0680634814386826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdGa3_relaxed.cif,-0.39388764,BaCdGa3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ca3Sm3ScS8_relaxed.cif,1.0004228,-1.993163747469883e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Sm3ScS8_relaxed.cif,-2.3296142,Ca3Sm3ScS8,5.6,0.4898979485566356
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InvDesFlow-AL-DPO,BaMn3Hg3I11_relaxed.cif,0.99963975,-0.0866537932004342,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMn3Hg3I11_relaxed.cif,-0.8128555,BaMn3Hg3I11,2.3333333333333335,1.6666666666666667
InvDesFlow-AL-DPO,AlNi7(TeAs)2_relaxed.cif,9.56282e-05,-1.2964038677942906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlNi7(TeAs)2_relaxed.cif,-0.3989721,AlNi7(TeAs)2,5.833333333333333,3.2360813064912666
InvDesFlow-AL-DPO,BaCa2(TlIn)2_relaxed.cif,-0.001771979,-0.4302019201216509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa2(TlIn)2_relaxed.cif,-0.379852,BaCa2(TlIn)2,7.142857142857143,2.6954231805876008
InvDesFlow-AL-DPO,BeSiNiOs_relaxed.cif,-0.0003587827,-1.3874473814843937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeSiNiOs_relaxed.cif,-0.47520438,BeSiNiOs,8.0,0.0
InvDesFlow-AL-DPO,BaTl_relaxed.cif,-0.0030926615,-1.0242618061305629e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl_relaxed.cif,-0.38510972,BaTl,8.0,0.0
InvDesFlow-AL-DPO,BaNa2(MgSb)2_relaxed.cif,0.99136305,-1.171116974850074e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2(MgSb)2_relaxed.cif,-0.6053996,BaNa2(MgSb)2,6.857142857142857,2.356060357495806
InvDesFlow-AL-DPO,BaLaCd_relaxed.cif,-0.0012695827,-0.0491196010624688,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLaCd_relaxed.cif,-0.1851542,BaLaCd,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Al7Cd4Ag_relaxed.cif,0.00034405664,-0.1925993843519996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al7Cd4Ag_relaxed.cif,-0.01363188,Al7Cd4Ag,9.0,1.4142135623730951
InvDesFlow-AL-DPO,AgPH4S5_relaxed.cif,0.9989041,-0.17271420137437,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPH4S5_relaxed.cif,-0.42400756,AgPH4S5,1.3636363636363635,0.642824346533225
InvDesFlow-AL-DPO,Ca2SnPd2_relaxed.cif,-0.0004856959,-9.810505115742388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2SnPd2_relaxed.cif,-0.8057151,Ca2SnPd2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,BaMgAs4H3O11_relaxed.cif,0.99890804,-0.633103358419284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMgAs4H3O11_relaxed.cif,-1.938663,BaMgAs4H3O11,2.05,1.16081867662439
InvDesFlow-AL-DPO,Ba(PbAu)2_relaxed.cif,-0.0002875626,-5.9521633398699534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(PbAu)2_relaxed.cif,-0.4712107,Ba(PbAu)2,5.2,0.9797958971132712
InvDesFlow-AL-DPO,BaNd3Co_relaxed.cif,-0.00024853647,-0.0885763506496163,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNd3Co_relaxed.cif,-0.040512428,BaNd3Co,4.8,3.919183588453085
InvDesFlow-AL-DPO,Bi7Pb5_relaxed.cif,0.0008828789,-0.040379617143317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi7Pb5_relaxed.cif,-0.03468789,Bi7Pb5,7.166666666666667,2.266911751455907
InvDesFlow-AL-DPO,Ca3Tm3MnS8_relaxed.cif,0.39361912,-9.644868595528136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Tm3MnS8_relaxed.cif,-2.18467,Ca3Tm3MnS8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Ba2Na3Li3Br12_relaxed.cif,0.99909186,-0.2026469734802456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Na3Li3Br12_relaxed.cif,-1.9120748,Ba2Na3Li3Br12,2.8,1.5362291495737217
InvDesFlow-AL-DPO,As3Se5_relaxed.cif,1.0002311,-0.3368107842533421,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/As3Se5_relaxed.cif,-0.1378296,As3Se5,2.375,0.6959705453537527
InvDesFlow-AL-DPO,Au6S5_relaxed.cif,0.9994937,-0.0204937844855999,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Au6S5_relaxed.cif,-0.31035691,Au6S5,2.727272727272727,0.44536177141512323
InvDesFlow-AL-DPO,Ba3Al2Zn2Ag_relaxed.cif,-0.0019446462,-0.4133821746524395,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Al2Zn2Ag_relaxed.cif,-0.2772341,Ba3Al2Zn2Ag,4.25,1.0897247358851685
InvDesFlow-AL-DPO,BaNa3Te_relaxed.cif,0.024121065,-8.08591721250367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa3Te_relaxed.cif,-0.67391205,BaNa3Te,5.8,1.8330302779823362
InvDesFlow-AL-DPO,BaAgTe_relaxed.cif,0.0012221001,-6.06543885589149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAgTe_relaxed.cif,-1.1295342,BaAgTe,6.0,4.242640687119285
InvDesFlow-AL-DPO,BaLi5MnF13_relaxed.cif,0.9996774,-0.2111976305659353,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi5MnF13_relaxed.cif,-2.8819876,BaLi5MnF13,3.1,1.7291616465790582
InvDesFlow-AL-DPO,BaGe2_relaxed.cif,1.6130507e-05,-5.995423600241389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGe2_relaxed.cif,-0.4980887,BaGe2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Ca3CuHg9_relaxed.cif,-0.0017951094,-0.2796055450488952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3CuHg9_relaxed.cif,-0.30999458,Ca3CuHg9,5.923076923076923,3.518337423393622
InvDesFlow-AL-DPO,Ca4Zn7Si_relaxed.cif,-0.0016120672,-1.1890386253148445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Zn7Si_relaxed.cif,-0.33801216,Ca4Zn7Si,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,BPbO3_relaxed.cif,1.0024025,-0.3074787042687175,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BPbO3_relaxed.cif,-2.151037,BPbO3,2.6,1.6852299546352716
InvDesFlow-AL-DPO,AlZnNi_relaxed.cif,0.0010374337,-8.489276784741888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnNi_relaxed.cif,-0.37724125,AlZnNi,10.666666666666666,0.9428090415820634
InvDesFlow-AL-DPO,Al2MoIr2Rh_relaxed.cif,-0.0005175881,-1.520787382849637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2MoIr2Rh_relaxed.cif,-0.7342479,Al2MoIr2Rh,8.666666666666666,1.4907119849998596
InvDesFlow-AL-DPO,BeFeCo_relaxed.cif,-0.0019554272,-1.2444732003180513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeFeCo_relaxed.cif,-0.09597207,BeFeCo,8.0,0.0
InvDesFlow-AL-DPO,Ag4BS5_relaxed.cif,1.000028,-0.1619734778705058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4BS5_relaxed.cif,-0.4580451,Ag4BS5,2.2,1.1661903789690602
InvDesFlow-AL-DPO,Ag3HgAu2_relaxed.cif,0.00059601665,-5.575779023323412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3HgAu2_relaxed.cif,-0.0041739643,Ag3HgAu2,12.0,0.0
InvDesFlow-AL-DPO,Ba6NiRh_relaxed.cif,-0.0013476536,-0.0082909364367012,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6NiRh_relaxed.cif,-0.096166804,Ba6NiRh,2.3125,1.5699820858850588
InvDesFlow-AL-DPO,BaH4S2O11_relaxed.cif,0.99918103,-0.2868941395832283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH4S2O11_relaxed.cif,-1.8295743,BaH4S2O11,1.7777777777777777,1.7177360926378116
InvDesFlow-AL-DPO,Al4Cr_relaxed.cif,0.0015236437,-1.693976784532515e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al4Cr_relaxed.cif,-0.14462516,Al4Cr,12.0,0.0
InvDesFlow-AL-DPO,BeFe2Ge_relaxed.cif,0.0003928803,-1.6312186954687349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeFe2Ge_relaxed.cif,-0.16858733,BeFe2Ge,12.0,0.0
InvDesFlow-AL-DPO,Al2Tl2Pd4Au3_relaxed.cif,0.00066172704,-0.7567937526628227,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Tl2Pd4Au3_relaxed.cif,-0.42305434,Al2Tl2Pd4Au3,5.454545454545454,2.995864918778924
InvDesFlow-AL-DPO,Ba2Mg4Fe3O11_relaxed.cif,1.0007217,-0.1281244217593751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Mg4Fe3O11_relaxed.cif,-2.3124228,Ba2Mg4Fe3O11,3.45,1.2031209415515964
InvDesFlow-AL-DPO,BaEu2Cu_relaxed.cif,-0.0025477745,-7.265210110147234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaEu2Cu_relaxed.cif,-0.1063267,BaEu2Cu,5.5,1.5
InvDesFlow-AL-DPO,Ag2TeBr6_relaxed.cif,1.000615,-0.3484099686255926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2TeBr6_relaxed.cif,-0.7333926,Ag2TeBr6,2.6666666666666665,1.2472191289246473
InvDesFlow-AL-DPO,Ca2PrOs_relaxed.cif,-0.001923129,-1.0040662760556305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2PrOs_relaxed.cif,0.11837497,Ca2PrOs,3.5,1.5
InvDesFlow-AL-DPO,Ca2Fe2Si2N_relaxed.cif,-0.0010016523,-1.6212006830129833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Fe2Si2N_relaxed.cif,-0.600891,Ca2Fe2Si2N,2.0,0.7559289460184544
InvDesFlow-AL-DPO,BaCuPbCl3_relaxed.cif,0.9990642,-2.8253656607512427,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCuPbCl3_relaxed.cif,-1.6090682,BaCuPbCl3,3.3333333333333335,2.285218200133681
InvDesFlow-AL-DPO,BaTlAuBr3_relaxed.cif,1.0002328,-0.1336655016963976,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTlAuBr3_relaxed.cif,-1.4191927,BaTlAuBr3,3.8333333333333335,2.9107081994288295
InvDesFlow-AL-DPO,BeV3Ga2Os3_relaxed.cif,0.00014243275,-0.3748310431712522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeV3Ga2Os3_relaxed.cif,-0.30697244,BeV3Ga2Os3,6.666666666666667,3.299831645537222
InvDesFlow-AL-DPO,Ba2Sb2Au7_relaxed.cif,0.0003326647,-0.0090096717052451,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sb2Au7_relaxed.cif,-0.5491634,Ba2Sb2Au7,6.636363636363637,0.77138921583987
InvDesFlow-AL-DPO,BaLa(ZnAg)2_relaxed.cif,-0.001628913,-6.881659347036378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLa(ZnAg)2_relaxed.cif,-0.30544397,BaLa(ZnAg)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ba2Sr3Pr5_relaxed.cif,-0.00079407915,-0.0141381754453391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sr3Pr5_relaxed.cif,0.19049877,Ba2Sr3Pr5,9.8,2.6381811916545836
InvDesFlow-AL-DPO,Ag2AuCl5_relaxed.cif,1.0005343,-0.0607563127720364,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2AuCl5_relaxed.cif,-0.72677886,Ag2AuCl5,2.0625,0.899218410621135
InvDesFlow-AL-DPO,AgHgPd2_relaxed.cif,-0.0005619414,-0.8958117068148196,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHgPd2_relaxed.cif,-0.084527805,AgHgPd2,9.0,0.7071067811865476
InvDesFlow-AL-DPO,Ba3Sm3DyS8_relaxed.cif,1.0000982,-7.873034551146799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Sm3DyS8_relaxed.cif,-2.371451,Ba3Sm3DyS8,4.8,1.4696938456699067
InvDesFlow-AL-DPO,AlMoIr2_relaxed.cif,0.00024349242,-1.6020275025561403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlMoIr2_relaxed.cif,-0.58677924,AlMoIr2,12.0,0.0
InvDesFlow-AL-DPO,Al10Ga2Ag_relaxed.cif,0.00014249608,-1.0734173100405602,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al10Ga2Ag_relaxed.cif,-0.00851424,Al10Ga2Ag,8.692307692307692,2.0897042626470963
InvDesFlow-AL-DPO,AlCd(CuPd)2_relaxed.cif,-7.516891e-05,-8.769588409544082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCd(CuPd)2_relaxed.cif,-0.35947865,AlCd(CuPd)2,8.0,3.0550504633038935
InvDesFlow-AL-DPO,Ag2Br3_relaxed.cif,-0.0030375235,-0.0879838925719618,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Br3_relaxed.cif,-0.5619638,Ag2Br3,4.0,1.0954451150103321
InvDesFlow-AL-DPO,Ba5Rh_relaxed.cif,-0.0013341159,-5.9025339915911456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5Rh_relaxed.cif,-0.14031318,Ba5Rh,4.0,3.958114029012639
InvDesFlow-AL-DPO,BaLi2(CaBi)2_relaxed.cif,1.0002879,-8.758121903006441e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2(CaBi)2_relaxed.cif,-0.7083707,BaLi2(CaBi)2,6.571428571428571,4.304719763805532
InvDesFlow-AL-DPO,Ba2InWO6_relaxed.cif,0.0049237832,-13.410507352291306,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2InWO6_relaxed.cif,-2.6475594,Ba2InWO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ag2Hg8Bi7Pb_relaxed.cif,-0.0006368533,-0.0931661343034186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Hg8Bi7Pb_relaxed.cif,-0.009077147,Ag2Hg8Bi7Pb,4.222222222222222,1.3562839573037446
InvDesFlow-AL-DPO,Ca2Tb(SmBi2)3_relaxed.cif,-0.0005075596,-5.5412268929055534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tb(SmBi2)3_relaxed.cif,-0.92564476,Ca2Tb(SmBi2)3,6.0,0.0
InvDesFlow-AL-DPO,Bi3P2S11_relaxed.cif,1.0013881,-0.1596879932721993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi3P2S11_relaxed.cif,-0.67864263,Bi3P2S11,1.8125,1.1301963325015703
InvDesFlow-AL-DPO,BaGa2Pt_relaxed.cif,7.98665e-05,-1.0620434254683945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGa2Pt_relaxed.cif,-0.7492007,BaGa2Pt,4.5,1.5
InvDesFlow-AL-DPO,Al3InAu4_relaxed.cif,0.0006297454,-0.595352548877631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3InAu4_relaxed.cif,-0.32651088,Al3InAu4,4.25,1.5612494995995996
InvDesFlow-AL-DPO,Ca2AgBi(PbO4)2_relaxed.cif,0.9991106,-0.8390451396553723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2AgBi(PbO4)2_relaxed.cif,-1.9247477,Ca2AgBi(PbO4)2,3.0714285714285716,1.533636468113135
InvDesFlow-AL-DPO,Ca2HfMgSe5_relaxed.cif,1.0006248,-0.0560499596147983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2HfMgSe5_relaxed.cif,-1.774087,Ca2HfMgSe5,3.5555555555555554,1.9499920860871383
InvDesFlow-AL-DPO,BeGaHgF7_relaxed.cif,1.0028373,-0.3272544700713347,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeGaHgF7_relaxed.cif,-2.7580595,BeGaHgF7,1.8,1.2489995996796797
InvDesFlow-AL-DPO,BaReO3_relaxed.cif,-0.0017663203,-1.5882824509773017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaReO3_relaxed.cif,-2.4110522,BaReO3,3.4,1.7435595774162693
InvDesFlow-AL-DPO,BaCuSbHO6_relaxed.cif,1.0014974,-0.5239703878284864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCuSbHO6_relaxed.cif,-1.8101689,BaCuSbHO6,2.6,1.9078784028338913
InvDesFlow-AL-DPO,Al2(GaCu3)3_relaxed.cif,0.00031892583,-8.668604196580105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2(GaCu3)3_relaxed.cif,-0.115945116,Al2(GaCu3)3,9.0,1.6035674514745464
InvDesFlow-AL-DPO,BaZnIn3_relaxed.cif,-0.00220979,-0.5728356147893703,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZnIn3_relaxed.cif,-0.32099757,BaZnIn3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ca2Cd3In3Hg2_relaxed.cif,-0.0004760325,-0.0251173129464019,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Cd3In3Hg2_relaxed.cif,-0.31242123,Ca2Cd3In3Hg2,7.9,1.3
InvDesFlow-AL-DPO,Be3HCl12_relaxed.cif,0.99889266,-0.282486614862292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be3HCl12_relaxed.cif,-1.3286878,Be3HCl12,1.5625,0.7880950133074057
InvDesFlow-AL-DPO,Ba2H6Pd_relaxed.cif,0.9986576,-3.716725271394983e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2H6Pd_relaxed.cif,-0.56931025,Ba2H6Pd,4.0,4.546060565661952
InvDesFlow-AL-DPO,AlGa2Au_relaxed.cif,0.0001321137,-0.8382844279620159,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa2Au_relaxed.cif,-0.21049234,AlGa2Au,4.0,1.0
InvDesFlow-AL-DPO,Ag5Te_relaxed.cif,7.523969e-05,-7.506299503944088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5Te_relaxed.cif,0.042199448,Ag5Te,11.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Ca5Ag4_relaxed.cif,-0.00084356964,-1.3455680763632296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Ag4_relaxed.cif,-0.32892048,Ca5Ag4,4.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,BaLiHfCuAgHgF10_relaxed.cif,0.0059115216,-1.5258464366437603,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiHfCuAgHgF10_relaxed.cif,-2.9760456,BaLiHfCuAgHgF10,2.3125,1.529654781315052
InvDesFlow-AL-DPO,Be2Nb2Ir_relaxed.cif,0.000411883,-1.8811936507982447,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2Nb2Ir_relaxed.cif,-0.50081456,Be2Nb2Ir,3.6,2.2449944320643644
InvDesFlow-AL-DPO,Ca2TmPd_relaxed.cif,-0.0017748997,-0.0444897542376476,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TmPd_relaxed.cif,-0.4888016,Ca2TmPd,6.25,3.344772040064913
InvDesFlow-AL-DPO,Ba2La6RuPt3_relaxed.cif,-0.00066690147,-0.0191937533110056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2La6RuPt3_relaxed.cif,-0.6983155,Ba2La6RuPt3,3.5,1.7559422921421233
InvDesFlow-AL-DPO,Ba8Hg2Rh_relaxed.cif,0.0005874671,-0.4400146694070803,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Hg2Rh_relaxed.cif,-0.26711133,Ba8Hg2Rh,3.6363636363636362,1.9198829165402616
InvDesFlow-AL-DPO,Ca3Au_relaxed.cif,-0.0017192438,-0.6365739442075184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Au_relaxed.cif,-0.44786716,Ca3Au,4.0,2.449489742783178
InvDesFlow-AL-DPO,Ca2TbFe8_relaxed.cif,-0.0017157719,-0.011577743377273,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TbFe8_relaxed.cif,0.081387326,Ca2TbFe8,7.909090909090909,4.4200893749611705
InvDesFlow-AL-DPO,Ag2Sn2Hg_relaxed.cif,-0.0011473298,-0.4291123019185424,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Sn2Hg_relaxed.cif,0.027969018,Ag2Sn2Hg,8.8,0.7483314773547882
InvDesFlow-AL-DPO,BaMgIn2Hg_relaxed.cif,-0.0022337958,-0.2611397886659453,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMgIn2Hg_relaxed.cif,-0.3279912,BaMgIn2Hg,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ba2MnAsO6_relaxed.cif,1.0008485,4.765682151481644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MnAsO6_relaxed.cif,-2.4958558,Ba2MnAsO6,4.4,4.054626986542659
InvDesFlow-AL-DPO,AgRuF4_relaxed.cif,-0.0010488033,-0.0108747823300838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgRuF4_relaxed.cif,-1.7519499,AgRuF4,3.0,2.160246899469287
InvDesFlow-AL-DPO,Ba2Sn2Hg_relaxed.cif,0.99900997,-3.816900141658927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sn2Hg_relaxed.cif,-0.6356174,Ba2Sn2Hg,6.8,2.3151673805580453
InvDesFlow-AL-DPO,Ba2CeI8_relaxed.cif,1.0000931,-2.0160560897320472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CeI8_relaxed.cif,-1.8476785,Ba2CeI8,2.5454545454545454,2.147456692912312
InvDesFlow-AL-DPO,BeRu2_relaxed.cif,-0.0009993836,-4.969149101882736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeRu2_relaxed.cif,-0.16693674,BeRu2,8.0,0.0
InvDesFlow-AL-DPO,BaNa(MgHg2)2_relaxed.cif,-0.001514066,-2.2936948819871925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa(MgHg2)2_relaxed.cif,-0.3623635,BaNa(MgHg2)2,6.0,1.4142135623730951
InvDesFlow-AL-DPO,BeGa3H2F12_relaxed.cif,1.0018592,-7.194783307244043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeGa3H2F12_relaxed.cif,-2.7690363,BeGa3H2F12,2.0555555555555554,1.5082079956109142
InvDesFlow-AL-DPO,Ba5Li3BiP3_relaxed.cif,0.9993758,-0.3476177630638351,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5Li3BiP3_relaxed.cif,-0.8752825,Ba5Li3BiP3,2.9166666666666665,1.3202482931462383
InvDesFlow-AL-DPO,BaCu3Pt2_relaxed.cif,-1.2271106e-05,-0.8567658777976157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCu3Pt2_relaxed.cif,-0.40350986,BaCu3Pt2,9.0,4.123105625617661
InvDesFlow-AL-DPO,AgTe_relaxed.cif,-2.5365502e-05,-0.3821822144577484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgTe_relaxed.cif,0.059621453,AgTe,7.0,1.0
InvDesFlow-AL-DPO,Ba6Bi2HCl_relaxed.cif,0.99817073,-0.0117883453978276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6Bi2HCl_relaxed.cif,-1.076929,Ba6Bi2HCl,2.7,1.676305461424021
InvDesFlow-AL-DPO,BaLi(AgHg2)2_relaxed.cif,-0.0004275404,-6.707064773376224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(AgHg2)2_relaxed.cif,-0.27216244,BaLi(AgHg2)2,6.5,1.5
InvDesFlow-AL-DPO,Ca3Ga2_relaxed.cif,-0.0020993873,-0.2209192366469118,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Ga2_relaxed.cif,-0.38669938,Ca3Ga2,3.8666666666666667,1.4544949486180954
InvDesFlow-AL-DPO,Be3VCo4_relaxed.cif,-0.0014989264,-2.0349393220212538e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be3VCo4_relaxed.cif,-0.3341772,Be3VCo4,8.0,0.0
InvDesFlow-AL-DPO,BaTi4AsO4_relaxed.cif,-0.0005535595,-4.243775178719843,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTi4AsO4_relaxed.cif,-2.372682,BaTi4AsO4,3.8,1.469693845669907
InvDesFlow-AL-DPO,Ba2ZnRu_relaxed.cif,-0.00031624734,-0.2542334323012333,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnRu_relaxed.cif,0.035437092,Ba2ZnRu,2.0,0.0
InvDesFlow-AL-DPO,Ba(LiIn)2_relaxed.cif,-0.0038800389,-0.5325063508074795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(LiIn)2_relaxed.cif,-0.32713705,Ba(LiIn)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Bi2SbAu4_relaxed.cif,-0.00038847327,-0.3540728442147741,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi2SbAu4_relaxed.cif,-0.10201569,Bi2SbAu4,6.0,1.1952286093343936
InvDesFlow-AL-DPO,BeV4_relaxed.cif,-0.00060183555,-1.5574408873978176e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeV4_relaxed.cif,-0.14195514,BeV4,8.4,0.7999999999999999
InvDesFlow-AL-DPO,BaCuO2_relaxed.cif,0.00049747154,-1.582255517249356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCuO2_relaxed.cif,-1.7787057,BaCuO2,2.5,2.0615528128088303
InvDesFlow-AL-DPO,Al4CuNi2Au5S_relaxed.cif,0.0005051568,-1.1615880215024772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al4CuNi2Au5S_relaxed.cif,-0.433716,Al4CuNi2Au5S,6.153846153846154,3.206871320873205
InvDesFlow-AL-DPO,Ca2Ga3Pt4Au_relaxed.cif,-0.00039765984,-8.320609719977553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ga3Pt4Au_relaxed.cif,-0.80365527,Ca2Ga3Pt4Au,5.2,2.6381811916545836
InvDesFlow-AL-DPO,BaSrYbIrO6_relaxed.cif,-0.0012288541,-0.8779195194652036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrYbIrO6_relaxed.cif,-2.5773842,BaSrYbIrO6,3.0,2.449489742783178
InvDesFlow-AL-DPO,BaAlGaSnAu_relaxed.cif,0.00017994642,-0.0329927858151239,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAlGaSnAu_relaxed.cif,-0.5523341,BaAlGaSnAu,6.6,2.8000000000000003
InvDesFlow-AL-DPO,BeHg2F6_relaxed.cif,1.0025856,-0.913280470761088,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeHg2F6_relaxed.cif,-2.330034,BeHg2F6,2.888888888888889,2.0245407953653998
InvDesFlow-AL-DPO,BaZn2HgRh_relaxed.cif,-0.00044538826,-0.7637110873751433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn2HgRh_relaxed.cif,-0.39083302,BaZn2HgRh,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2Cd2Au_relaxed.cif,-0.0020815916,-7.493113284079005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cd2Au_relaxed.cif,-0.53748274,Ba2Cd2Au,4.8,2.7129319932501077
InvDesFlow-AL-DPO,Ba3(PdPt)4_relaxed.cif,-0.0002441965,-0.0292271990972533,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3(PdPt)4_relaxed.cif,-0.5205817,Ba3(PdPt)4,5.090909090909091,1.5640591394622958
InvDesFlow-AL-DPO,AlAg2_relaxed.cif,0.0012104958,-9.689618666647617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAg2_relaxed.cif,-0.062458582,AlAg2,9.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,AgHg2AuI8_relaxed.cif,0.99930406,-0.0865329450776358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg2AuI8_relaxed.cif,-0.46677738,AgHg2AuI8,2.4166666666666665,0.9537935951882998
InvDesFlow-AL-DPO,BaYbC3N7_relaxed.cif,0.9997978,-0.1563402127883366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaYbC3N7_relaxed.cif,-0.5747705,BaYbC3N7,2.3333333333333335,2.0138409955990952
InvDesFlow-AL-DPO,Ba4PCl6_relaxed.cif,1.0017319,-2.589883377363209,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4PCl6_relaxed.cif,-2.5117826,Ba4PCl6,4.545454545454546,1.6713433009863852
InvDesFlow-AL-DPO,Al2Ag7Hg2S9_relaxed.cif,1.0010815,-0.137853083419404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Ag7Hg2S9_relaxed.cif,-0.60827124,Al2Ag7Hg2S9,2.95,0.9733961166965892
InvDesFlow-AL-DPO,BaAu5_relaxed.cif,-0.00014390796,-5.032909615755697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAu5_relaxed.cif,-0.4379598,BaAu5,9.0,4.123105625617661
InvDesFlow-AL-DPO,BaLiCdHg_relaxed.cif,-0.0029171258,-0.0159592992629554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiCdHg_relaxed.cif,-0.39050514,BaLiCdHg,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Au5Se7_relaxed.cif,0.058951203,-0.2367234335472883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Au5Se7_relaxed.cif,-0.20987344,Au5Se7,2.8333333333333335,0.5527707983925666
InvDesFlow-AL-DPO,BaPrCdPd_relaxed.cif,-0.0008504875,-0.025214516829012,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaPrCdPd_relaxed.cif,-0.5254428,BaPrCdPd,7.75,3.2691742076555053
InvDesFlow-AL-DPO,Ca2SN2_relaxed.cif,0.002833899,-2.368356039771287,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2SN2_relaxed.cif,-1.5069926,Ca2SN2,2.0,2.0
InvDesFlow-AL-DPO,AlVCoW_relaxed.cif,0.0003689751,-0.0407881077904706,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlVCoW_relaxed.cif,-0.24487555,AlVCoW,8.0,0.0
InvDesFlow-AL-DPO,Ag5HgPd13Au_relaxed.cif,-0.00065889955,-1.381258938665003e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5HgPd13Au_relaxed.cif,-0.04953733,Ag5HgPd13Au,12.0,0.0
InvDesFlow-AL-DPO,Ca2Mg4In3Ge_relaxed.cif,-0.00023131073,-0.026698005337667,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Mg4In3Ge_relaxed.cif,-0.28540236,Ca2Mg4In3Ge,4.0,1.4142135623730951
InvDesFlow-AL-DPO,BeCoNi_relaxed.cif,-0.0012844726,7.753459880066633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCoNi_relaxed.cif,0.36880645,BeCoNi,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ba11Li2Zn7_relaxed.cif,-0.0024489835,-7.684780623242913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba11Li2Zn7_relaxed.cif,-0.14201817,Ba11Li2Zn7,3.15,1.49248115565993
InvDesFlow-AL-DPO,Ba2MgInPb6_relaxed.cif,-0.0009793341,-0.5359157215646702,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MgInPb6_relaxed.cif,-0.298508,Ba2MgInPb6,4.1,1.7
InvDesFlow-AL-DPO,Ba3SrCaAs2_relaxed.cif,-0.0022200048,-0.0179072319382962,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3SrCaAs2_relaxed.cif,-0.87983835,Ba3SrCaAs2,4.714285714285714,3.1493439550069433
InvDesFlow-AL-DPO,Ag2H2O_relaxed.cif,0.0040891543,-1.2295648293894323,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2H2O_relaxed.cif,-0.61729205,Ag2H2O,3.2,2.3151673805580453
InvDesFlow-AL-DPO,Ca2Hg2AuS4_relaxed.cif,1.0009251,-0.0547642433228856,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Hg2AuS4_relaxed.cif,-1.1495539,Ca2Hg2AuS4,2.6666666666666665,1.7950549357115013
InvDesFlow-AL-DPO,Al3Re4Ru_relaxed.cif,-0.0006519258,-0.0315063334576268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Re4Ru_relaxed.cif,-0.27370277,Al3Re4Ru,7.75,1.1989578808281798
InvDesFlow-AL-DPO,Ba3H8Pt_relaxed.cif,0.999238,-0.0214022876143913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3H8Pt_relaxed.cif,-0.59249175,Ba3H8Pt,1.5833333333333333,0.8620067027323834
InvDesFlow-AL-DPO,AgPdAu3Se2_relaxed.cif,-0.0004736185,-0.7962895981216394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPdAu3Se2_relaxed.cif,0.005073011,AgPdAu3Se2,5.571428571428571,1.0497813183356477
InvDesFlow-AL-DPO,BeCl3_relaxed.cif,0.9996896,-0.118752298238877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCl3_relaxed.cif,-1.6254112,BeCl3,1.85,0.852936105461599
InvDesFlow-AL-DPO,Al6Cu_relaxed.cif,0.0006361902,-0.0829315450311847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al6Cu_relaxed.cif,-0.08061432,Al6Cu,7.571428571428571,1.6781914463529615
InvDesFlow-AL-DPO,Ba2NaMg_relaxed.cif,-0.0018049031,-7.053406618745996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NaMg_relaxed.cif,-0.05071281,Ba2NaMg,9.0,1.7320508075688772
InvDesFlow-AL-DPO,Ba2LuWO6_relaxed.cif,2.5428832e-05,-0.4960174583386664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LuWO6_relaxed.cif,-3.1955538,Ba2LuWO6,4.6,4.079215610874227
InvDesFlow-AL-DPO,Ag6PdS9_relaxed.cif,0.9986392,-0.0454851623624081,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag6PdS9_relaxed.cif,-0.38241243,Ag6PdS9,2.9375,1.3448396744593758
InvDesFlow-AL-DPO,Ca2Ga3(NiAg)2_relaxed.cif,-0.00192485,-3.953195571722759e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ga3(NiAg)2_relaxed.cif,-0.39682853,Ca2Ga3(NiAg)2,4.888888888888889,1.9688939051854832
InvDesFlow-AL-DPO,Ca5Co_relaxed.cif,-0.002355352,-1.310197479802823e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Co_relaxed.cif,0.14460889,Ca5Co,2.0,1.8257418583505538
InvDesFlow-AL-DPO,BaHg6F13_relaxed.cif,1.002176,-0.0374988580957548,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHg6F13_relaxed.cif,-2.0480583,BaHg6F13,2.55,1.8020821290940099
InvDesFlow-AL-DPO,Ba3Sr_relaxed.cif,-0.0017850995,-0.025203402774736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Sr_relaxed.cif,-0.05133836,Ba3Sr,10.0,0.0
InvDesFlow-AL-DPO,B7HO12_relaxed.cif,0.9998766,-1.1271623298677709,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B7HO12_relaxed.cif,-2.234069,B7HO12,2.2,0.812403840463596
InvDesFlow-AL-DPO,AlAu13_relaxed.cif,0.0006148331,-6.50121671524991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAu13_relaxed.cif,-0.07579343,AlAu13,12.0,0.0
InvDesFlow-AL-DPO,Ca3H6Rh_relaxed.cif,-0.0014132299,-4.0717230706144585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3H6Rh_relaxed.cif,-0.61448133,Ca3H6Rh,2.85,2.1511624764298953
InvDesFlow-AL-DPO,Al9ZnCuAg_relaxed.cif,0.0018543974,-1.4028637879023593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al9ZnCuAg_relaxed.cif,-0.031150624,Al9ZnCuAg,12.0,0.0
InvDesFlow-AL-DPO,BiPbS3_relaxed.cif,0.999576,-0.2248094259679018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiPbS3_relaxed.cif,-0.70445955,BiPbS3,2.9,1.044030650891055
InvDesFlow-AL-DPO,BaLiHgPd_relaxed.cif,-0.0016555637,-0.0182034758003936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiHgPd_relaxed.cif,-0.5152064,BaLiHgPd,6.5,0.8660254037844386
InvDesFlow-AL-DPO,BaCu4PdCl12_relaxed.cif,1.001581,-0.0224742249782698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCu4PdCl12_relaxed.cif,-1.2047514,BaCu4PdCl12,2.5,1.2583057392117916
InvDesFlow-AL-DPO,BaLi2VH2F14_relaxed.cif,1.0004404,-0.5450571262379775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2VH2F14_relaxed.cif,-2.5951965,BaLi2VH2F14,2.0,1.51657508881031
InvDesFlow-AL-DPO,AlMoH6O7F_relaxed.cif,0.9988948,-1.2519660408845563,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlMoH6O7F_relaxed.cif,-1.8976059,AlMoH6O7F,1.875,0.9270248108869579
InvDesFlow-AL-DPO,Al7V2_relaxed.cif,5.491823e-05,-1.235661868316879e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al7V2_relaxed.cif,-0.24732514,Al7V2,10.666666666666666,0.9428090415820634
InvDesFlow-AL-DPO,Ca3MgSi2_relaxed.cif,-0.0017104,-8.252927011382702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3MgSi2_relaxed.cif,-0.40361035,Ca3MgSi2,4.333333333333333,1.7950549357115013
InvDesFlow-AL-DPO,BaGa6SeO12_relaxed.cif,0.9981693,-0.4868657848076628,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGa6SeO12_relaxed.cif,-2.1809497,BaGa6SeO12,2.6,0.9165151389911681
InvDesFlow-AL-DPO,Ba2CuAg3Cl10_relaxed.cif,1.002215,-0.0230502806594597,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CuAg3Cl10_relaxed.cif,-1.5763488,Ba2CuAg3Cl10,2.6875,2.2836032383056386
InvDesFlow-AL-DPO,Ca4SmSb5_relaxed.cif,-0.00036187097,-1.1000806196568649,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4SmSb5_relaxed.cif,-1.0884203,Ca4SmSb5,5.4,0.4898979485566356
InvDesFlow-AL-DPO,BaSiPd_relaxed.cif,-8.0384314e-05,-0.0285751583871085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSiPd_relaxed.cif,-0.70393705,BaSiPd,4.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ba7SrAu4_relaxed.cif,-0.00029044598,-7.211990271588014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba7SrAu4_relaxed.cif,-0.54667616,Ba7SrAu4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,AlCu13(NiPt)2_relaxed.cif,-0.00038820133,-1.0255875271120982e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCu13(NiPt)2_relaxed.cif,-0.11658877,AlCu13(NiPt)2,10.222222222222221,1.3966450099973926
InvDesFlow-AL-DPO,Al2Ni_relaxed.cif,0.00065085664,-1.0411022464936969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Ni_relaxed.cif,-0.4513912,Al2Ni,10.666666666666666,0.9428090415820634
InvDesFlow-AL-DPO,Ca5MoPbO8_relaxed.cif,0.99611795,-9.723891944222044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5MoPbO8_relaxed.cif,-2.8424594,Ca5MoPbO8,4.133333333333334,2.305548862105411
InvDesFlow-AL-DPO,BaLi2MgSi2_relaxed.cif,-0.0012329742,-1.6828937636995108e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2MgSi2_relaxed.cif,-0.319988,BaLi2MgSi2,7.0,4.281744192888376
InvDesFlow-AL-DPO,BaCaMg2_relaxed.cif,-0.0013361722,-9.717176448875017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaMg2_relaxed.cif,-0.010182679,BaCaMg2,8.0,0.0
InvDesFlow-AL-DPO,Ca2AlH_relaxed.cif,-0.0011654869,-10.838783617796432,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2AlH_relaxed.cif,-0.33194536,Ca2AlH,4.5,1.5
InvDesFlow-AL-DPO,Ca2HoPt2_relaxed.cif,-0.0010686107,-2.261615999056169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2HoPt2_relaxed.cif,-0.97522247,Ca2HoPt2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,Be2NiMo2_relaxed.cif,-0.00051750615,-9.320777338766753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2NiMo2_relaxed.cif,-0.2799085,Be2NiMo2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,Ca3(AlZn2)2_relaxed.cif,-0.0018193685,-9.047736582470537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3(AlZn2)2_relaxed.cif,-0.3038742,Ca3(AlZn2)2,5.555555555555555,3.7745083892140068
InvDesFlow-AL-DPO,Ag2(PtAu)9_relaxed.cif,0.00022738427,4.625975003742577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2(PtAu)9_relaxed.cif,-0.05430624,Ag2(PtAu)9,12.0,0.0
InvDesFlow-AL-DPO,B(Pt3Pb)2_relaxed.cif,-0.00023359805,-5.105366934148796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B(Pt3Pb)2_relaxed.cif,-0.11611958,B(Pt3Pb)2,3.3333333333333335,3.39934634239519
InvDesFlow-AL-DPO,AsH9S5_relaxed.cif,1.0000213,-0.2749419883331828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsH9S5_relaxed.cif,-0.40990895,AsH9S5,1.2,0.4
InvDesFlow-AL-DPO,Be3CuAu2_relaxed.cif,-0.0012260564,-0.029361510784842,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be3CuAu2_relaxed.cif,-0.0393001,Be3CuAu2,8.5,1.118033988749895
InvDesFlow-AL-DPO,BaH8PdPt2_relaxed.cif,0.99661636,-0.6347143024015476,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH8PdPt2_relaxed.cif,-0.398112,BaH8PdPt2,2.6666666666666665,2.3213980461973533
InvDesFlow-AL-DPO,BaCu2(SiIr)2_relaxed.cif,0.0004613176,-0.0450812564590136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCu2(SiIr)2_relaxed.cif,-0.52072126,BaCu2(SiIr)2,6.571428571428571,3.619674131234265
InvDesFlow-AL-DPO,BaSiNiGe_relaxed.cif,-0.00018585473,-0.057367004217499,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSiNiGe_relaxed.cif,-0.47860152,BaSiNiGe,4.75,1.7853571071357126
InvDesFlow-AL-DPO,Ba4Sr2LaCeTe8_relaxed.cif,0.99932957,-7.512096010235713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Sr2LaCeTe8_relaxed.cif,-1.7982495,Ba4Sr2LaCeTe8,6.0,0.0
InvDesFlow-AL-DPO,BeNiRuRh_relaxed.cif,-0.0003871061,-0.0964334591088202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNiRuRh_relaxed.cif,-0.28021538,BeNiRuRh,5.0,2.23606797749979
InvDesFlow-AL-DPO,Ba4CaIn5_relaxed.cif,-0.0013067313,-6.341084089940997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4CaIn5_relaxed.cif,-0.4223404,Ba4CaIn5,7.6,1.3564659966250536
InvDesFlow-AL-DPO,BaLiGa4_relaxed.cif,-0.0017305762,-7.70653551957771e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiGa4_relaxed.cif,-0.42023042,BaLiGa4,7.666666666666667,3.2998316455372216
InvDesFlow-AL-DPO,Al2ZnCu_relaxed.cif,0.0015663095,-0.0342245613486901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2ZnCu_relaxed.cif,-0.13956597,Al2ZnCu,12.0,0.0
InvDesFlow-AL-DPO,Ba2CaP_relaxed.cif,-0.0009013489,-0.0425061610298614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CaP_relaxed.cif,-0.7441417,Ba2CaP,5.25,3.897114317029974
InvDesFlow-AL-DPO,Ba3PbN_relaxed.cif,-0.0017952025,-0.5952385573506624,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3PbN_relaxed.cif,-0.6840782,Ba3PbN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2NiP_relaxed.cif,-0.00092992187,-0.2721880379813141,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NiP_relaxed.cif,-0.7567167,Ba2NiP,4.0,2.0
InvDesFlow-AL-DPO,Be5F13_relaxed.cif,1.001206,-0.2067705861667438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be5F13_relaxed.cif,-3.1914952,Be5F13,2.111111111111111,1.048220125784067
InvDesFlow-AL-DPO,Ca3Cu2_relaxed.cif,-0.002233874,-5.4832154846328375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Cu2_relaxed.cif,-0.13402136,Ca3Cu2,6.4,1.3564659966250536
InvDesFlow-AL-DPO,AuS3_relaxed.cif,1.0006857,-0.0658415201667566,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuS3_relaxed.cif,-0.35816202,AuS3,2.0833333333333335,0.8620067027323834
InvDesFlow-AL-DPO,Ca3(CdSn)4_relaxed.cif,-0.0007109195,-3.546273289496646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3(CdSn)4_relaxed.cif,-0.41434553,Ca3(CdSn)4,5.818181818181818,3.4593268346255357
InvDesFlow-AL-DPO,Ba2LiIn7_relaxed.cif,-0.0018230937,-7.664181426869495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiIn7_relaxed.cif,-0.34559444,Ba2LiIn7,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ba3Hg2(PbAu2)2_relaxed.cif,0.0001421757,-0.2804294222783696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Hg2(PbAu2)2_relaxed.cif,-0.5668336,Ba3Hg2(PbAu2)2,5.2727272727272725,3.0178532132177875
InvDesFlow-AL-DPO,Ag2PSe3_relaxed.cif,0.99806845,-0.3298890921644188,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2PSe3_relaxed.cif,-0.04619138,Ag2PSe3,2.6666666666666665,1.7950549357115015
InvDesFlow-AL-DPO,Al3VAu10_relaxed.cif,0.0006261915,-9.469711708934257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3VAu10_relaxed.cif,-0.22874975,Al3VAu10,7.5,2.4421887138969653
InvDesFlow-AL-DPO,Al2Ga2Ag3_relaxed.cif,8.40649e-05,-0.0928861878048789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Ga2Ag3_relaxed.cif,-0.04384987,Al2Ga2Ag3,6.857142857142857,0.989743318610787
InvDesFlow-AL-DPO,Ba2Mg2Tl_relaxed.cif,-0.0024069138,-6.854026894417727e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Mg2Tl_relaxed.cif,-0.21198297,Ba2Mg2Tl,4.8,2.7129319932501077
InvDesFlow-AL-DPO,BaNa2EuF8_relaxed.cif,0.9988657,-4.498452923359477,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2EuF8_relaxed.cif,-3.3245044,BaNa2EuF8,4.25,2.1262251370288454
InvDesFlow-AL-DPO,Ba3Tm3Tl2Cd_relaxed.cif,-0.00054460764,-0.6550907871060999,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Tm3Tl2Cd_relaxed.cif,-0.17176516,Ba3Tm3Tl2Cd,5.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,Ba2La3Rh_relaxed.cif,-0.0013034865,-0.0320895865953079,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2La3Rh_relaxed.cif,-0.3144921,Ba2La3Rh,5.666666666666667,4.0276819911981905
InvDesFlow-AL-DPO,BaNi3_relaxed.cif,-0.00086949766,-1.1527606792478113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNi3_relaxed.cif,0.1642501,BaNi3,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Bi3IrO8_relaxed.cif,6.983802e-05,-0.1707393854532087,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi3IrO8_relaxed.cif,-1.4779773,Bi3IrO8,3.0,2.23606797749979
InvDesFlow-AL-DPO,Ca2Mn5B4_relaxed.cif,-0.0033516884,5.210115766330906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Mn5B4_relaxed.cif,-0.2842247,Ca2Mn5B4,5.818181818181818,2.9485954073139733
InvDesFlow-AL-DPO,Ba2CdTe_relaxed.cif,0.999542,-0.0363281204504011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CdTe_relaxed.cif,-1.0573559,Ba2CdTe,8.0,1.0
InvDesFlow-AL-DPO,Bi5Pd3_relaxed.cif,-0.0002854243,-0.1320524301088985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi5Pd3_relaxed.cif,-0.24695131,Bi5Pd3,5.375,2.2878756522153907
InvDesFlow-AL-DPO,BaCaCdAg_relaxed.cif,-0.00148727,-0.0181648071621008,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaCdAg_relaxed.cif,-0.31575087,BaCaCdAg,4.25,2.277608394786075
InvDesFlow-AL-DPO,BaIn3Au2_relaxed.cif,0.00042389706,-0.8112984274911184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn3Au2_relaxed.cif,-0.4557454,BaIn3Au2,9.0,4.123105625617661
InvDesFlow-AL-DPO,Ca4LaTbCePrSe8_relaxed.cif,0.0003008023,-1.257719203215816e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4LaTbCePrSe8_relaxed.cif,-2.144575,Ca4LaTbCePrSe8,6.0,0.0
InvDesFlow-AL-DPO,Ca2Zn2Sn3_relaxed.cif,-6.979704e-05,-8.449894213034244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Zn2Sn3_relaxed.cif,-0.41580993,Ca2Zn2Sn3,5.428571428571429,1.2936264483053455
InvDesFlow-AL-DPO,AgBi2_relaxed.cif,0.0014069974,-0.5415419233680858,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgBi2_relaxed.cif,-0.024655864,AgBi2,9.333333333333334,1.8856180831641267
InvDesFlow-AL-DPO,Be2ZnFe2_relaxed.cif,-0.0014238954,-9.540013777553676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2ZnFe2_relaxed.cif,-0.14772767,Be2ZnFe2,5.2,2.3151673805580453
InvDesFlow-AL-DPO,BaDy(BiAu)2_relaxed.cif,-0.0009366274,-0.4282780354565236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaDy(BiAu)2_relaxed.cif,-0.7360425,BaDy(BiAu)2,5.0,1.4142135623730951
InvDesFlow-AL-DPO,BaNa3Sb2_relaxed.cif,0.99924624,-6.63370742542964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa3Sb2_relaxed.cif,-0.71870553,BaNa3Sb2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,Ag11Bi5_relaxed.cif,-0.0007541999,-0.0073478595033903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag11Bi5_relaxed.cif,0.019357428,Ag11Bi5,7.6875,1.1575161985907585
InvDesFlow-AL-DPO,As3Au_relaxed.cif,0.0012837201,-0.3404433544387902,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/As3Au_relaxed.cif,0.005932927,As3Au,3.125,0.5994789404140899
InvDesFlow-AL-DPO,Al3ZnNiRu_relaxed.cif,0.00031434372,-0.958139554106996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3ZnNiRu_relaxed.cif,-0.5264546,Al3ZnNiRu,9.0,0.816496580927726
InvDesFlow-AL-DPO,AlGaAu_relaxed.cif,0.0005664341,-0.3533986234373293,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGaAu_relaxed.cif,-0.31666926,AlGaAu,7.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,BaLiCeBr6_relaxed.cif,0.99892616,-8.06194711274323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiCeBr6_relaxed.cif,-2.0843954,BaLiCeBr6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Ba2CaH6Ir_relaxed.cif,0.99876463,-1.9034775367233853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CaH6Ir_relaxed.cif,-0.64240044,Ba2CaH6Ir,3.6,3.32264954516723
InvDesFlow-AL-DPO,Ca3AgHgAs2_relaxed.cif,-7.734448e-05,-0.1209648277807818,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3AgHgAs2_relaxed.cif,-0.7949114,Ca3AgHgAs2,4.857142857142857,1.9587584572574412
InvDesFlow-AL-DPO,BaRe2O7_relaxed.cif,-0.0036540255,-2.0284585647492626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaRe2O7_relaxed.cif,-2.276915,BaRe2O7,3.6,2.4576411454889016
InvDesFlow-AL-DPO,Ca3Tb2(HoS4)2_relaxed.cif,0.9997822,-1.0834375767109273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Tb2(HoS4)2_relaxed.cif,-2.3969862,Ca3Tb2(HoS4)2,5.6,0.48989794855663554
InvDesFlow-AL-DPO,Al5ZnCu5Pt_relaxed.cif,0.0020461865,-1.0980832809353026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5ZnCu5Pt_relaxed.cif,-0.31427902,Al5ZnCu5Pt,11.75,0.4330127018922193
InvDesFlow-AL-DPO,Ba2LiTeO6_relaxed.cif,0.0046085455,-9.432331656618277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiTeO6_relaxed.cif,-2.471944,Ba2LiTeO6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Be4CoOs_relaxed.cif,-0.0011929423,-5.303176637975775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be4CoOs_relaxed.cif,-0.3120024,Be4CoOs,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Ca2YBiO6_relaxed.cif,0.9995843,-0.0419303305855264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2YBiO6_relaxed.cif,-2.8682942,Ca2YBiO6,3.9,1.7578395831246945
InvDesFlow-AL-DPO,Ca2YPbN_relaxed.cif,-0.0031289794,-8.054869199305026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2YPbN_relaxed.cif,-1.0023532,Ca2YPbN,4.8,3.919183588453085
InvDesFlow-AL-DPO,BeAgPd2_relaxed.cif,0.00075694174,-7.4248912086344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeAgPd2_relaxed.cif,-0.25599322,BeAgPd2,5.5,4.9749371855331
InvDesFlow-AL-DPO,Ca3Pr3SmS8_relaxed.cif,-0.0022965074,-3.3352351132293393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Pr3SmS8_relaxed.cif,-2.3670173,Ca3Pr3SmS8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Ca2Zn2Sn_relaxed.cif,-0.0003361106,-8.531524144688817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Zn2Sn_relaxed.cif,-0.460852,Ca2Zn2Sn,5.2,2.7856776554368237
InvDesFlow-AL-DPO,Ba(SiPd)2_relaxed.cif,0.0014909878,-7.21061618784803e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(SiPd)2_relaxed.cif,-0.6502722,Ba(SiPd)2,6.4,4.800000000000001
InvDesFlow-AL-DPO,BaAl2ZnAu4_relaxed.cif,0.00045584142,-6.825550007951069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAl2ZnAu4_relaxed.cif,-0.52698267,BaAl2ZnAu4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Ba2AgPt_relaxed.cif,-0.0015252978,-5.489179521747381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2AgPt_relaxed.cif,-0.5783038,Ba2AgPt,4.5,2.5
InvDesFlow-AL-DPO,AsH4BrO9F_relaxed.cif,0.99875855,-0.7204914253638887,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsH4BrO9F_relaxed.cif,-1.0376251,AsH4BrO9F,1.625,0.9921567416492215
InvDesFlow-AL-DPO,AlMo5Ru_relaxed.cif,-0.00068342686,-1.022293032756666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlMo5Ru_relaxed.cif,-0.11686751,AlMo5Ru,8.0,0.0
InvDesFlow-AL-DPO,Ba2InSnS6_relaxed.cif,1.0003247,-0.3909631102679929,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2InSnS6_relaxed.cif,-1.4556669,Ba2InSnS6,3.2,2.638181191654584
InvDesFlow-AL-DPO,BaSmTe2_relaxed.cif,0.99902785,-4.8893547293940456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSmTe2_relaxed.cif,-1.7210313,BaSmTe2,6.0,0.0
InvDesFlow-AL-DPO,Ba6In2Au_relaxed.cif,-0.0006984621,-1.1847823796244772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6In2Au_relaxed.cif,-0.3942576,Ba6In2Au,5.666666666666667,2.748737083745107
InvDesFlow-AL-DPO,BaH2N7_relaxed.cif,1.0002583,-2.532505256732428,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH2N7_relaxed.cif,-0.53172344,BaH2N7,1.4,0.9165151389911681
InvDesFlow-AL-DPO,AlSiIrPt_relaxed.cif,0.00085064396,-1.0929918019105909,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlSiIrPt_relaxed.cif,-0.6821796,AlSiIrPt,4.0,0.0
InvDesFlow-AL-DPO,BaNaCdHg2_relaxed.cif,-0.0010976158,-0.0178934056149952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaCdHg2_relaxed.cif,-0.36757314,BaNaCdHg2,5.2,1.469693845669907
InvDesFlow-AL-DPO,Al2NiRh_relaxed.cif,-0.00019238144,-1.688995639356049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2NiRh_relaxed.cif,-0.86859834,Al2NiRh,8.0,0.0
InvDesFlow-AL-DPO,BH2Cl2O3_relaxed.cif,0.99646914,-0.7365127167097084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BH2Cl2O3_relaxed.cif,-1.377921,BH2Cl2O3,1.25,0.4330127018922193
InvDesFlow-AL-DPO,Ca2InGaSn6_relaxed.cif,0.0005237125,-0.9022909266232768,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2InGaSn6_relaxed.cif,-0.30925778,Ca2InGaSn6,6.3,2.1
InvDesFlow-AL-DPO,Ca2La4In5_relaxed.cif,-0.00076628476,-6.46260247108732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2La4In5_relaxed.cif,-0.45331368,Ca2La4In5,10.909090909090908,1.1642044068059725
InvDesFlow-AL-DPO,Ba4AgTe4_relaxed.cif,0.99962115,-0.0094739944634901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4AgTe4_relaxed.cif,-1.630941,Ba4AgTe4,4.555555555555555,2.2166597048066667
InvDesFlow-AL-DPO,Ca3CeSe4_relaxed.cif,-0.0006073117,-1.4953531295734156e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3CeSe4_relaxed.cif,-2.1506438,Ca3CeSe4,6.0,0.0
InvDesFlow-AL-DPO,Ba2ErGe(BiPt)3_relaxed.cif,-0.0006294027,-0.0174095957023493,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ErGe(BiPt)3_relaxed.cif,-0.76116216,Ba2ErGe(BiPt)3,6.3,3.1638584039112745
InvDesFlow-AL-DPO,BaCuNi2_relaxed.cif,-0.00031349063,-0.014053299444209,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCuNi2_relaxed.cif,0.020175308,BaCuNi2,5.75,0.4330127018922193
InvDesFlow-AL-DPO,Ba4S2N_relaxed.cif,0.9998479,-0.5820982175965711,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4S2N_relaxed.cif,-1.5338571,Ba4S2N,4.285714285714286,2.1189138534559038
InvDesFlow-AL-DPO,AlH6F11_relaxed.cif,1.0006742,-2.2098790202047853,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlH6F11_relaxed.cif,-2.1572087,AlH6F11,1.3888888888888888,0.950957931590205
InvDesFlow-AL-DPO,Ba2Cd9Au_relaxed.cif,-0.0012217537,-0.0079554219998701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cd9Au_relaxed.cif,-0.28100368,Ba2Cd9Au,6.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,AlCoNi2_relaxed.cif,0.00024491549,-1.3391402234601374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCoNi2_relaxed.cif,-0.374914,AlCoNi2,12.0,0.0
InvDesFlow-AL-DPO,Be2NiIr_relaxed.cif,-0.0007202476,-1.4509797952247236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2NiIr_relaxed.cif,-0.51964897,Be2NiIr,8.0,1.0
InvDesFlow-AL-DPO,AlAsAu2_relaxed.cif,0.00058297813,-5.335652531103765,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAsAu2_relaxed.cif,-0.24069983,AlAsAu2,8.5,0.8660254037844386
InvDesFlow-AL-DPO,Ba2Sr2NCl_relaxed.cif,-0.00038851798,-9.508127308156096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sr2NCl_relaxed.cif,-1.0567018,Ba2Sr2NCl,2.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,Ca3Sm4YS8_relaxed.cif,-0.0023841783,-1.0456075479327337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Sm4YS8_relaxed.cif,-2.2878768,Ca3Sm4YS8,6.0,0.0
InvDesFlow-AL-DPO,BaMg(SnPb2)2_relaxed.cif,-0.0010861494,-0.0388572193346195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg(SnPb2)2_relaxed.cif,-0.2453214,BaMg(SnPb2)2,6.25,2.1065374432940898
InvDesFlow-AL-DPO,Ca(SiOs)2_relaxed.cif,-0.0014854297,-1.1845906370465541e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(SiOs)2_relaxed.cif,-0.5284897,Ca(SiOs)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,BaNiSn7_relaxed.cif,0.0010382347,-0.0248998974110456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNiSn7_relaxed.cif,-0.24747065,BaNiSn7,4.277777777777778,3.2796604762545423
InvDesFlow-AL-DPO,BeGeAu_relaxed.cif,-0.0005023144,-4.872380454772127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeGeAu_relaxed.cif,-0.030913725,BeGeAu,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ca4H11Rh5_relaxed.cif,-0.0011956021,-0.0226458999334896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4H11Rh5_relaxed.cif,-0.53522253,Ca4H11Rh5,3.4,2.244994432064365
InvDesFlow-AL-DPO,BaBRh2_relaxed.cif,-0.0017171353,-7.760538927517574,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaBRh2_relaxed.cif,-0.43253756,BaBRh2,4.0,2.449489742783178
InvDesFlow-AL-DPO,Ag2Ir3O10_relaxed.cif,-0.002363395,-0.990712125866439,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Ir3O10_relaxed.cif,-0.8602252,Ag2Ir3O10,3.0,1.591644851508443
InvDesFlow-AL-DPO,AlCuNi4Ge_relaxed.cif,0.00027151778,-1.190443745072199e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCuNi4Ge_relaxed.cif,-0.3557823,AlCuNi4Ge,10.285714285714286,1.2777531299998797
InvDesFlow-AL-DPO,BaTl7Hg_relaxed.cif,0.000339292,-0.1013700381964912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl7Hg_relaxed.cif,-0.14923164,BaTl7Hg,6.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,Ag2HgBi_relaxed.cif,-0.00028709322,-0.1631823674267394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2HgBi_relaxed.cif,0.019835234,Ag2HgBi,8.5,0.5
InvDesFlow-AL-DPO,BaNa5Sr3_relaxed.cif,-0.0034767278,-7.718038622501457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa5Sr3_relaxed.cif,-0.006510347,BaNa5Sr3,8.222222222222221,1.6850834320114556
InvDesFlow-AL-DPO,BaAg3Sn2_relaxed.cif,0.0007376224,-0.954177088823718,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAg3Sn2_relaxed.cif,-0.30836314,BaAg3Sn2,7.0,5.0
InvDesFlow-AL-DPO,Ca2MnBr8_relaxed.cif,0.9995042,-0.2571656498572605,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MnBr8_relaxed.cif,-1.7831721,Ca2MnBr8,2.5454545454545454,2.147456692912312
InvDesFlow-AL-DPO,BaMgFeRe2Br2O8F_relaxed.cif,0.99894726,-0.4767963217093198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMgFeRe2Br2O8F_relaxed.cif,-2.3411005,BaMgFeRe2Br2O8F,1.75,1.1989578808281798
InvDesFlow-AL-DPO,Ba3Sr5CaN_relaxed.cif,-0.0032951385,-0.1495051730150111,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Sr5CaN_relaxed.cif,-0.27683192,Ba3Sr5CaN,5.4,4.737087712930804
InvDesFlow-AL-DPO,BaSrLa2Co_relaxed.cif,-0.0006161928,-0.0249630277236903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrLa2Co_relaxed.cif,0.027717113,BaSrLa2Co,3.6,4.223742416388576
InvDesFlow-AL-DPO,Ca4Zn3Ag_relaxed.cif,-0.0015064664,-1.277743547680425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Zn3Ag_relaxed.cif,-0.29167378,Ca4Zn3Ag,8.0,0.0
InvDesFlow-AL-DPO,BeGaCoCu_relaxed.cif,-0.0006646812,-0.931675649168708,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeGaCoCu_relaxed.cif,-0.22376479,BeGaCoCu,12.0,0.0
InvDesFlow-AL-DPO,Ca3Nd2ErAs6_relaxed.cif,0.9899806,-1.1292427833438244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Nd2ErAs6_relaxed.cif,-1.3624977,Ca3Nd2ErAs6,6.0,0.0
InvDesFlow-AL-DPO,BeZnFeIr_relaxed.cif,-0.000829041,-0.7918783903126045,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeZnFeIr_relaxed.cif,-0.23520018,BeZnFeIr,8.25,2.8613807855648994
InvDesFlow-AL-DPO,BI2Cl5_relaxed.cif,0.9982418,-0.1841134449429264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BI2Cl5_relaxed.cif,-1.0121988,BI2Cl5,1.25,0.6614378277661477
InvDesFlow-AL-DPO,Ba2NiSnHg6_relaxed.cif,-0.0006024614,-0.0099768392532992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NiSnHg6_relaxed.cif,-0.349627,Ba2NiSnHg6,4.1,3.935733730830885
InvDesFlow-AL-DPO,Ca3In3Pb_relaxed.cif,-0.0014727637,-0.0133587089109998,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3In3Pb_relaxed.cif,-0.44723007,Ca3In3Pb,12.0,0.0
InvDesFlow-AL-DPO,Au4Br13_relaxed.cif,-0.0031359382,-0.0172840213901767,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Au4Br13_relaxed.cif,-0.51234937,Au4Br13,1.8823529411764706,1.0782531046954917
InvDesFlow-AL-DPO,Ba3Li2RhO7_relaxed.cif,-0.0026549846,-1.2191173220964036e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Li2RhO7_relaxed.cif,-2.3076487,Ba3Li2RhO7,4.0,3.186510027262766
InvDesFlow-AL-DPO,Ca2CdAg2_relaxed.cif,-0.00036936626,-5.597237390429585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CdAg2_relaxed.cif,-0.35253495,Ca2CdAg2,4.8,1.8330302779823362
InvDesFlow-AL-DPO,Ca2Fe2B2C_relaxed.cif,-0.0001991801,-2.008662479867949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Fe2B2C_relaxed.cif,-0.1993204,Ca2Fe2B2C,2.2857142857142856,0.880630571852711
InvDesFlow-AL-DPO,Ba6Sb2HF_relaxed.cif,0.9962822,-0.667419136944349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6Sb2HF_relaxed.cif,-1.2142593,Ba6Sb2HF,4.2,4.190465367951393
InvDesFlow-AL-DPO,Ba4LiCa3_relaxed.cif,-0.0030359887,-1.8137950639597085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4LiCa3_relaxed.cif,-0.013190463,Ba4LiCa3,7.25,1.920286436967152
InvDesFlow-AL-DPO,BaTl2Pt_relaxed.cif,0.0002023764,-0.8924921274257773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2Pt_relaxed.cif,-0.44434527,BaTl2Pt,3.75,2.947456530637899
InvDesFlow-AL-DPO,Ca4Br7_relaxed.cif,0.998754,-1.2573480464753346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Br7_relaxed.cif,-1.9409356,Ca4Br7,4.363636363636363,1.2984415324623362
InvDesFlow-AL-DPO,Ba4Pb2O_relaxed.cif,-0.00077945367,-0.2606186735586052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Pb2O_relaxed.cif,-1.2751131,Ba4Pb2O,3.7142857142857144,2.602981022612657
InvDesFlow-AL-DPO,Ag(PbO)2_relaxed.cif,0.9979347,-0.5232983174820922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag(PbO)2_relaxed.cif,-0.99357736,Ag(PbO)2,2.0,0.8944271909999159
InvDesFlow-AL-DPO,Ca2GaHPd6_relaxed.cif,-0.0012026094,-1.132487422408727e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2GaHPd6_relaxed.cif,-0.6087601,Ca2GaHPd6,3.0,2.449489742783178
InvDesFlow-AL-DPO,AlZn2Ga_relaxed.cif,6.652996e-05,-0.0432785654415443,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn2Ga_relaxed.cif,0.02047658,AlZn2Ga,12.0,0.0
InvDesFlow-AL-DPO,Ca5Ir_relaxed.cif,-0.002393689,-0.0220991933455792,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Ir_relaxed.cif,-0.19496658,Ca5Ir,3.0,1.4142135623730951
InvDesFlow-AL-DPO,AuSeBr3_relaxed.cif,0.00018324703,-0.3666960380909358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuSeBr3_relaxed.cif,-0.5571234,AuSeBr3,1.6,0.8
InvDesFlow-AL-DPO,Al7In_relaxed.cif,0.00036798418,-1.1817270680968033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al7In_relaxed.cif,-0.02358903,Al7In,11.5,0.5
InvDesFlow-AL-DPO,BaAl2Ga3_relaxed.cif,-0.0003999956,-1.5438057283353075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAl2Ga3_relaxed.cif,-0.32960814,BaAl2Ga3,9.0,4.123105625617661
InvDesFlow-AL-DPO,Ag2As3S7_relaxed.cif,0.998487,-0.1615383009482775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2As3S7_relaxed.cif,-0.32751685,Ag2As3S7,2.0833333333333335,0.759202798262025
InvDesFlow-AL-DPO,Ba4PdPt_relaxed.cif,-0.00037858635,-5.7712602355403935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4PdPt_relaxed.cif,-0.4881744,Ba4PdPt,4.0,1.632993161855452
InvDesFlow-AL-DPO,BaAlGa2_relaxed.cif,-0.0016884357,-0.1787925483157759,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAlGa2_relaxed.cif,-0.40325558,BaAlGa2,5.0,2.1213203435596424
InvDesFlow-AL-DPO,BeZn8_relaxed.cif,-0.0011945963,-0.0221223989654452,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeZn8_relaxed.cif,0.0089521855,BeZn8,9.0,1.7638342073763937
InvDesFlow-AL-DPO,Al3AgAu_relaxed.cif,0.00071783736,-0.0140619741773081,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3AgAu_relaxed.cif,-0.13718155,Al3AgAu,11.2,1.5999999999999999
InvDesFlow-AL-DPO,BaCd4In2Hg_relaxed.cif,-0.0015181266,-0.7079586496742302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd4In2Hg_relaxed.cif,-0.23007184,BaCd4In2Hg,7.0,2.958039891549808
InvDesFlow-AL-DPO,Ba2Zn2Pd_relaxed.cif,-0.0009663664,-7.668945487789856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Zn2Pd_relaxed.cif,-0.4191298,Ba2Zn2Pd,4.6,2.0591260281974
InvDesFlow-AL-DPO,BeNi5Ir2_relaxed.cif,-0.00082908943,-0.0582070883229391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNi5Ir2_relaxed.cif,-0.1079056,BeNi5Ir2,12.0,0.0
InvDesFlow-AL-DPO,BaTl2Sn_relaxed.cif,0.00074359775,-0.0084534788861908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2Sn_relaxed.cif,-0.3737492,BaTl2Sn,5.0,2.1213203435596424
InvDesFlow-AL-DPO,Bi4Pd3Rh2O11_relaxed.cif,0.99729335,-0.0325017984378735,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi4Pd3Rh2O11_relaxed.cif,-1.2379678,Bi4Pd3Rh2O11,2.8,1.2489995996796797
InvDesFlow-AL-DPO,Ba2ZnGa3IrPd3_relaxed.cif,-0.0006706789,2.7834230220454764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnGa3IrPd3_relaxed.cif,-0.6438513,Ba2ZnGa3IrPd3,6.8,4.621688003316537
InvDesFlow-AL-DPO,BaLiCdHg2_relaxed.cif,-0.0008119792,-3.100092155900583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiCdHg2_relaxed.cif,-0.39872915,BaLiCdHg2,5.2,1.469693845669907
InvDesFlow-AL-DPO,Ba6Cd3Hg8Au_relaxed.cif,-0.0011780001,-0.0036973495031709,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6Cd3Hg8Au_relaxed.cif,-0.47697014,Ba6Cd3Hg8Au,7.277777777777778,3.460981806038338
InvDesFlow-AL-DPO,AlFe5(CoH)2_relaxed.cif,-0.0010771379,-0.0429140660896462,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFe5(CoH)2_relaxed.cif,-0.14483468,AlFe5(CoH)2,1.8,0.8717797887081347
InvDesFlow-AL-DPO,BaGe3Pt_relaxed.cif,0.00022534281,-0.0489127418548745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGe3Pt_relaxed.cif,-0.5579225,BaGe3Pt,7.0,5.019960159204453
InvDesFlow-AL-DPO,AsH2SeS2_relaxed.cif,0.9999242,-0.8318530735967437,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsH2SeS2_relaxed.cif,-0.36314145,AsH2SeS2,1.3333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Ba2NiHg6Au_relaxed.cif,-0.0001302138,-6.006183676964746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NiHg6Au_relaxed.cif,-0.36231503,Ba2NiHg6Au,4.5,4.080441152620633
InvDesFlow-AL-DPO,Ba2CeTlHg2_relaxed.cif,-0.0014549382,-0.2952700165099812,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CeTlHg2_relaxed.cif,-0.37242985,Ba2CeTlHg2,5.5,2.9860788111948193
InvDesFlow-AL-DPO,BaH11O7_relaxed.cif,0.9981395,-2.7968148986737003,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH11O7_relaxed.cif,-1.5782984,BaH11O7,1.4736842105263157,1.1410254415094103
InvDesFlow-AL-DPO,BaZn12Pt5_relaxed.cif,-0.00037172437,-1.089379653587439e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn12Pt5_relaxed.cif,-0.47187763,BaZn12Pt5,6.111111111111111,2.491962388000645
InvDesFlow-AL-DPO,Ca2InIr2_relaxed.cif,-0.0010395646,1.468032749622212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2InIr2_relaxed.cif,-0.48336485,Ca2InIr2,4.0,2.6832815729997477
InvDesFlow-AL-DPO,Ba4Cd3HgBi4_relaxed.cif,-0.0023420304,-0.2609283160937345,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Cd3HgBi4_relaxed.cif,-0.6342211,Ba4Cd3HgBi4,5.083333333333333,1.6562172428626494
InvDesFlow-AL-DPO,BeHF4_relaxed.cif,0.9983816,-0.1255615321715923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeHF4_relaxed.cif,-2.5996673,BeHF4,1.7222222222222223,1.0957268290731121
InvDesFlow-AL-DPO,BaSm(CdPd)2_relaxed.cif,-0.00047891587,-6.727871632957438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSm(CdPd)2_relaxed.cif,-0.59089226,BaSm(CdPd)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,BeCuPtRh_relaxed.cif,-0.0019574724,-0.0333218825325377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCuPtRh_relaxed.cif,-0.42812115,BeCuPtRh,9.0,1.7320508075688772
InvDesFlow-AL-DPO,AlZn16Au_relaxed.cif,-0.0008213259,-5.112528028095593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn16Au_relaxed.cif,-0.064404406,AlZn16Au,8.777777777777779,1.2717247935843996
InvDesFlow-AL-DPO,Ba3ZnSn_relaxed.cif,1.0028926,-1.4411003152307552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3ZnSn_relaxed.cif,-0.42530504,Ba3ZnSn,4.8,2.1354156504062622
InvDesFlow-AL-DPO,Ba2AgSnI8_relaxed.cif,1.0013539,-0.0385481135408424,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2AgSnI8_relaxed.cif,-1.1963781,Ba2AgSnI8,2.9166666666666665,2.531742921827219
InvDesFlow-AL-DPO,Al5InGa2_relaxed.cif,-0.00020045042,4.162608946032097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5InGa2_relaxed.cif,-0.030609533,Al5InGa2,12.0,0.0
InvDesFlow-AL-DPO,BaMgAgSn2_relaxed.cif,-0.0004598461,-0.0339507646161249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMgAgSn2_relaxed.cif,-0.43944165,BaMgAgSn2,6.8,4.621688003316537
InvDesFlow-AL-DPO,BaSiPt2_relaxed.cif,0.00036633015,-4.118592787387709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSiPt2_relaxed.cif,-0.844947,BaSiPt2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Ba2(SrCa)5_relaxed.cif,-0.0021267869,-3.846243742579196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2(SrCa)5_relaxed.cif,0.018253714,Ba2(SrCa)5,12.0,0.0
InvDesFlow-AL-DPO,AgPdAu18_relaxed.cif,0.0010574721,-4.0898440220987774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPdAu18_relaxed.cif,-0.01641284,AgPdAu18,12.0,0.0
InvDesFlow-AL-DPO,BaNa(ZnAs)2_relaxed.cif,0.99634385,-1.406845814719996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa(ZnAs)2_relaxed.cif,-0.6422521,BaNa(ZnAs)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,AlZnAu4_relaxed.cif,0.00067863613,-0.0067389395054078,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnAu4_relaxed.cif,-0.22569424,AlZnAu4,5.666666666666667,1.9720265943665387
InvDesFlow-AL-DPO,BaLi2S2O7_relaxed.cif,0.998358,-0.6334562680111886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2S2O7_relaxed.cif,-2.4353485,BaLi2S2O7,2.5,2.29128784747792
InvDesFlow-AL-DPO,Ca2HgPd4O11_relaxed.cif,0.23829052,-0.3039607409868763,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2HgPd4O11_relaxed.cif,-1.3719743,Ca2HgPd4O11,3.4444444444444446,1.6063146994223287
InvDesFlow-AL-DPO,BeAlCr2_relaxed.cif,0.00043481588,-2.9643306226787387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeAlCr2_relaxed.cif,0.014779896,BeAlCr2,12.0,0.0
InvDesFlow-AL-DPO,BaCa3Au4_relaxed.cif,-0.00050422177,-6.811061368406789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa3Au4_relaxed.cif,-0.8081293,BaCa3Au4,6.5,1.5
InvDesFlow-AL-DPO,Ba2YZnTe5_relaxed.cif,0.9986224,-0.1927386791657127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2YZnTe5_relaxed.cif,-1.4190227,Ba2YZnTe5,3.3333333333333335,2.309401076758503
InvDesFlow-AL-DPO,Ba8Ag3_relaxed.cif,-0.00020072609,1.4717355323757373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Ag3_relaxed.cif,-0.21199378,Ba8Ag3,3.8181818181818183,2.0368505911280073
InvDesFlow-AL-DPO,Al5Cu4_relaxed.cif,0.0009731464,-1.7977381837461544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Cu4_relaxed.cif,-0.20476052,Al5Cu4,5.555555555555555,0.9558139185602919
InvDesFlow-AL-DPO,Ag3HCl5_relaxed.cif,1.0002629,-0.0290092070109102,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3HCl5_relaxed.cif,-0.731822,Ag3HCl5,2.8333333333333335,1.4240006242195884
InvDesFlow-AL-DPO,Ag11S8_relaxed.cif,1.0008606,-0.0123851793019901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag11S8_relaxed.cif,-0.30141705,Ag11S8,3.736842105263158,0.8486587103472158
InvDesFlow-AL-DPO,Ba2Ga3SnIr4_relaxed.cif,0.00042250007,-6.799254821136211e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ga3SnIr4_relaxed.cif,-0.4958245,Ba2Ga3SnIr4,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ba2LiAg2Cl7_relaxed.cif,0.99996483,-0.271485549187706,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiAg2Cl7_relaxed.cif,-2.0292094,Ba2LiAg2Cl7,3.1666666666666665,1.7716909687891083
InvDesFlow-AL-DPO,BaTlAsIr_relaxed.cif,-0.0006502755,-0.9927215466336968,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTlAsIr_relaxed.cif,-0.5841113,BaTlAsIr,5.5,2.598076211353316
InvDesFlow-AL-DPO,AlPt_relaxed.cif,6.869063e-05,-1.1084515138629233e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlPt_relaxed.cif,-1.01294,AlPt,12.0,0.0
InvDesFlow-AL-DPO,Ba2LaIrO6_relaxed.cif,0.0026413947,-1.9077444761538969,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LaIrO6_relaxed.cif,-2.7035291,Ba2LaIrO6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Ca(TmSe2)3_relaxed.cif,1.0001214,-8.56504464870757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(TmSe2)3_relaxed.cif,-2.1486642,Ca(TmSe2)3,4.8,0.9797958971132713
InvDesFlow-AL-DPO,AlGa2Fe_relaxed.cif,-0.00089271367,-1.51822053900685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa2Fe_relaxed.cif,-0.12506837,AlGa2Fe,10.0,0.0
InvDesFlow-AL-DPO,BaGa2PbAu2_relaxed.cif,-0.00033958256,-7.567818700722077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGa2PbAu2_relaxed.cif,-0.48858187,BaGa2PbAu2,6.0,4.242640687119285
InvDesFlow-AL-DPO,BaMgFeP(H3O5)2_relaxed.cif,0.99866676,-0.1314777969742427,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMgFeP(H3O5)2_relaxed.cif,-2.044462,BaMgFeP(H3O5)2,1.8,1.2884098726725126
InvDesFlow-AL-DPO,AgTeAuI7_relaxed.cif,0.9972702,-0.1964570141754368,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgTeAuI7_relaxed.cif,-0.43537617,AgTeAuI7,2.5,1.5652475842498528
InvDesFlow-AL-DPO,Ba8Sb3RhI4_relaxed.cif,0.9989263,-8.135258900992617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Sb3RhI4_relaxed.cif,-1.419533,Ba8Sb3RhI4,4.875,1.4523687548277813
InvDesFlow-AL-DPO,BeNi6Sn_relaxed.cif,-6.725639e-05,-1.348578378829199e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNi6Sn_relaxed.cif,-0.17854711,BeNi6Sn,10.0,2.0
InvDesFlow-AL-DPO,AlPt5_relaxed.cif,-0.0016339235,-0.0183105276999174,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlPt5_relaxed.cif,-0.4684582,AlPt5,11.444444444444445,0.5983516452371671
InvDesFlow-AL-DPO,BaLiCuPt_relaxed.cif,-0.0008987412,-7.942155949529228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiCuPt_relaxed.cif,-0.4111814,BaLiCuPt,5.0,1.7320508075688772
InvDesFlow-AL-DPO,BiH4_relaxed.cif,0.99723613,-6.2377797708827405,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiH4_relaxed.cif,-0.025040269,BiH4,2.0,2.1908902300206643
InvDesFlow-AL-DPO,BaCu2Au_relaxed.cif,-0.00060372055,-8.382262102952198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCu2Au_relaxed.cif,-0.3285674,BaCu2Au,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Ba4(SrTl)3_relaxed.cif,-0.0018284731,-0.0177643707800206,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4(SrTl)3_relaxed.cif,-0.2656488,Ba4(SrTl)3,3.0,1.0
InvDesFlow-AL-DPO,BaCd7Au2_relaxed.cif,-0.001328174,-0.5114442849993618,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd7Au2_relaxed.cif,-0.27907127,BaCd7Au2,6.2,1.4696938456699067
InvDesFlow-AL-DPO,Ba3CaAu2_relaxed.cif,0.00032791123,-6.37229978413565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3CaAu2_relaxed.cif,-0.5920326,Ba3CaAu2,3.3333333333333335,0.74535599249993
InvDesFlow-AL-DPO,Ca(BRh)2_relaxed.cif,-0.0012504198,-1.947218704711984e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(BRh)2_relaxed.cif,-0.5848795,Ca(BRh)2,6.8,5.6
InvDesFlow-AL-DPO,AlInS2_relaxed.cif,1.0003414,-2.4276213026440256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlInS2_relaxed.cif,-1.092214,AlInS2,4.5,1.5
InvDesFlow-AL-DPO,Al2Cu_relaxed.cif,0.001371745,-0.2378742562426744,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Cu_relaxed.cif,-0.2024661,Al2Cu,8.0,2.943920288775949
InvDesFlow-AL-DPO,Ba6NaSr_relaxed.cif,-0.0027576126,-0.0130272598858241,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6NaSr_relaxed.cif,-0.03429146,Ba6NaSr,6.875,2.8912583765550943
InvDesFlow-AL-DPO,BaNa3SrPb2Br11_relaxed.cif,0.9989692,-0.4141483129493459,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa3SrPb2Br11_relaxed.cif,-1.9070654,BaNa3SrPb2Br11,3.8333333333333335,1.1180339887498947
InvDesFlow-AL-DPO,BeCo_relaxed.cif,-0.0015152916,-2.400217041349368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCo_relaxed.cif,-0.29203504,BeCo,8.0,0.0
InvDesFlow-AL-DPO,Ag2HgTeCl8_relaxed.cif,1.0021144,-0.1844057385969036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2HgTeCl8_relaxed.cif,-0.9261271,Ag2HgTeCl8,1.75,0.924211375534118
InvDesFlow-AL-DPO,Ba2Li3AgRhOF10_relaxed.cif,1.0011986,-0.7798665478058449,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Li3AgRhOF10_relaxed.cif,-2.853239,Ba2Li3AgRhOF10,2.8333333333333335,1.9507833184532706
InvDesFlow-AL-DPO,Al5Hg2Ge_relaxed.cif,0.00014444068,-0.3997612855709639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Hg2Ge_relaxed.cif,-0.0040818304,Al5Hg2Ge,7.0,0.7071067811865476
InvDesFlow-AL-DPO,BF7_relaxed.cif,1.0010018,-0.8284078121694906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BF7_relaxed.cif,-1.818906,BF7,1.75,0.9682458365518543
InvDesFlow-AL-DPO,AgHg7Te4_relaxed.cif,-0.00034385175,-0.0273534577186722,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg7Te4_relaxed.cif,-0.030729473,AgHg7Te4,2.75,0.7216878364870323
InvDesFlow-AL-DPO,Ca4Cu_relaxed.cif,-0.002129849,-9.404966792462825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Cu_relaxed.cif,-0.024438918,Ca4Cu,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca2SbPt2_relaxed.cif,-0.0022741593,2.576917243418648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2SbPt2_relaxed.cif,-1.0239104,Ca2SbPt2,5.2,2.3151673805580453
InvDesFlow-AL-DPO,Ba2Cu2ICl7_relaxed.cif,1.0019242,-0.3726652558870244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cu2ICl7_relaxed.cif,-1.8557535,Ba2Cu2ICl7,2.3333333333333335,2.0138409955990952
InvDesFlow-AL-DPO,BPd18_relaxed.cif,0.0006386414,-1.4921419971919313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BPd18_relaxed.cif,-0.096451156,BPd18,8.210526315789474,5.073968107366328
InvDesFlow-AL-DPO,Ca3LaHg4_relaxed.cif,-0.0021886341,6.92602854433195e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3LaHg4_relaxed.cif,-0.5522734,Ca3LaHg4,8.0,0.0
InvDesFlow-AL-DPO,AlZnFe6CoNi4Ru_relaxed.cif,0.00044626743,-0.2945166102256357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnFe6CoNi4Ru_relaxed.cif,-0.11993159,AlZnFe6CoNi4Ru,10.428571428571429,0.8206518066482897
InvDesFlow-AL-DPO,BaSrAgSn_relaxed.cif,-0.00039842352,-0.3476905805177731,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrAgSn_relaxed.cif,-0.51949084,BaSrAgSn,8.0,0.0
InvDesFlow-AL-DPO,Ca3TmHfNbN6_relaxed.cif,0.9998163,-0.2153939395906772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3TmHfNbN6_relaxed.cif,-1.57339,Ca3TmHfNbN6,4.583333333333333,1.552328000849763
InvDesFlow-AL-DPO,C2O3_relaxed.cif,0.9984007,-0.6330792294411925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/C2O3_relaxed.cif,-0.92984486,C2O3,1.65,0.852936105461599
InvDesFlow-AL-DPO,Ba2LaReO6_relaxed.cif,-0.00051404163,-1.2640055316504417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LaReO6_relaxed.cif,-3.0028093,Ba2LaReO6,3.0,2.449489742783178
InvDesFlow-AL-DPO,BaLiSb2Pt_relaxed.cif,-0.002366893,-0.7254448949490633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiSb2Pt_relaxed.cif,-0.90998363,BaLiSb2Pt,6.4,4.800000000000001
InvDesFlow-AL-DPO,Ca2OsO6_relaxed.cif,-0.0016064905,-1.1029910834095216,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2OsO6_relaxed.cif,-2.3638868,Ca2OsO6,2.4444444444444446,2.060804110110156
InvDesFlow-AL-DPO,BaTl2(CuBr3)2_relaxed.cif,1.001998,-1.836319089376488,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2(CuBr3)2_relaxed.cif,-1.1715201,BaTl2(CuBr3)2,2.727272727272727,2.178027009220171
InvDesFlow-AL-DPO,BaPd4S3_relaxed.cif,-0.00042989105,-0.9559818520403088,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaPd4S3_relaxed.cif,-0.92413664,BaPd4S3,6.0,4.0
InvDesFlow-AL-DPO,AgTeHNCl8_relaxed.cif,1.0018867,-0.739095675553479,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgTeHNCl8_relaxed.cif,-0.6752863,AgTeHNCl8,1.5,0.6454972243679028
InvDesFlow-AL-DPO,BaScCuPt_relaxed.cif,-0.00012591481,-0.013192266288655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaScCuPt_relaxed.cif,-0.63440925,BaScCuPt,6.5,0.8660254037844386
InvDesFlow-AL-DPO,AgPH_relaxed.cif,0.00017343462,-5.998677653327876,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPH_relaxed.cif,-0.04038006,AgPH,3.0,2.8284271247461903
InvDesFlow-AL-DPO,Ca2Pt2Pb_relaxed.cif,-0.0013389364,5.816337560296463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Pt2Pb_relaxed.cif,-0.80377555,Ca2Pt2Pb,4.4,1.3564659966250536
InvDesFlow-AL-DPO,Ca(Mg3Co)3_relaxed.cif,-0.00044557452,-1.2002690051413428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(Mg3Co)3_relaxed.cif,0.0035372525,Ca(Mg3Co)3,2.4615384615384617,1.2162606385262995
InvDesFlow-AL-DPO,BaZnGe_relaxed.cif,-0.0014036968,-0.0615820059221055,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZnGe_relaxed.cif,-0.49341857,BaZnGe,6.0,4.242640687119285
InvDesFlow-AL-DPO,BaSbS6_relaxed.cif,1.0002303,-3.128565373112121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSbS6_relaxed.cif,-0.9530463,BaSbS6,2.25,1.920286436967152
InvDesFlow-AL-DPO,BaTl(CdAu)2_relaxed.cif,-0.0004191287,-0.5487013539705341,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl(CdAu)2_relaxed.cif,-0.38919413,BaTl(CdAu)2,7.0,3.7416573867739413
InvDesFlow-AL-DPO,Al8Ga_relaxed.cif,0.00028016418,-1.3590883447153065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al8Ga_relaxed.cif,0.008574396,Al8Ga,12.0,0.0
InvDesFlow-AL-DPO,BaHgSbPd_relaxed.cif,-0.0010032952,-6.43021706723117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHgSbPd_relaxed.cif,-0.74351585,BaHgSbPd,6.0,3.4641016151377544
InvDesFlow-AL-DPO,Ca2CrNi2SnTe8_relaxed.cif,0.0007991791,2.5160488782846632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CrNi2SnTe8_relaxed.cif,-0.6703118,Ca2CrNi2SnTe8,4.0,1.7728105208558367
InvDesFlow-AL-DPO,BH4Cl_relaxed.cif,0.99796987,-0.3897859430146586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BH4Cl_relaxed.cif,-0.85605085,BH4Cl,1.4166666666666667,0.9537935951882995
InvDesFlow-AL-DPO,AgN4O15_relaxed.cif,0.91990054,-0.3617744492679099,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgN4O15_relaxed.cif,-0.59273374,AgN4O15,1.7,1.2288205727444506
InvDesFlow-AL-DPO,BeZn4Ga_relaxed.cif,-0.00016992539,-0.0512090288988655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeZn4Ga_relaxed.cif,0.012483671,BeZn4Ga,5.0,2.0
InvDesFlow-AL-DPO,BaCe(InPt)2_relaxed.cif,-0.0010598525,-8.76361931813024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCe(InPt)2_relaxed.cif,-0.82114434,BaCe(InPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,BaTl2SbCl8_relaxed.cif,1.0026568,-0.6029167405738488,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2SbCl8_relaxed.cif,-1.6773245,BaTl2SbCl8,2.3333333333333335,1.7950549357115013
InvDesFlow-AL-DPO,AlAg18_relaxed.cif,0.00034864992,-6.833325388393932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAg18_relaxed.cif,0.0061948895,AlAg18,8.31578947368421,3.525137273608495
InvDesFlow-AL-DPO,BaAsO3_relaxed.cif,0.99887884,-4.37672221448508,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAsO3_relaxed.cif,-2.510991,BaAsO3,2.4,1.9595917942265424
InvDesFlow-AL-DPO,Ba3Tl3SiBr5_relaxed.cif,0.9987452,-0.060869265232132,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Tl3SiBr5_relaxed.cif,-1.509599,Ba3Tl3SiBr5,3.25,1.7853571071357126
InvDesFlow-AL-DPO,Be2PtRh_relaxed.cif,-0.0018145405,-1.558218753741663e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2PtRh_relaxed.cif,-0.6963253,Be2PtRh,8.0,0.0
InvDesFlow-AL-DPO,Ag(Hg2Au)3_relaxed.cif,5.695969e-05,-0.0439341448215847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag(Hg2Au)3_relaxed.cif,0.03928283,Ag(Hg2Au)3,6.8,1.8330302779823362
InvDesFlow-AL-DPO,AlSe11_relaxed.cif,1.0005356,-0.1034633408921796,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlSe11_relaxed.cif,-0.48304924,AlSe11,2.1666666666666665,0.8975274678557508
InvDesFlow-AL-DPO,Ag2H7O_relaxed.cif,0.0041428544,-6.535279235972375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2H7O_relaxed.cif,-0.3510215,Ag2H7O,2.1,2.3430749027719964
InvDesFlow-AL-DPO,BaNi2Cl2F7_relaxed.cif,1.0034865,-3.903961655672816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNi2Cl2F7_relaxed.cif,-2.2348697,BaNi2Cl2F7,2.8333333333333335,3.0230595245361758
InvDesFlow-AL-DPO,Ca2MnSbO6_relaxed.cif,1.0022765,-0.5089660983316215,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MnSbO6_relaxed.cif,-2.5945003,Ca2MnSbO6,3.0,1.7888543819998317
InvDesFlow-AL-DPO,Ca2N2O5F_relaxed.cif,1.0005333,-1.3955848861156916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2N2O5F_relaxed.cif,-2.0486214,Ca2N2O5F,2.2,1.7776388834631178
InvDesFlow-AL-DPO,Be3Ir_relaxed.cif,-7.110834e-05,-1.7947619484110586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be3Ir_relaxed.cif,-0.47569767,Be3Ir,12.0,0.0
InvDesFlow-AL-DPO,AgPdPt2_relaxed.cif,-0.0006371401,5.3924186074499615e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPdPt2_relaxed.cif,-0.018804759,AgPdPt2,12.0,0.0
InvDesFlow-AL-DPO,Be(NiPt4)2_relaxed.cif,-0.0011443943,-1.9086843509587743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be(NiPt4)2_relaxed.cif,-0.2502615,Be(NiPt4)2,7.2727272727272725,5.241285565599846
InvDesFlow-AL-DPO,BaCaAu2_relaxed.cif,-2.75895e-05,-0.0087744854057053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaAu2_relaxed.cif,-0.7913388,BaCaAu2,6.0,1.224744871391589
InvDesFlow-AL-DPO,Ba11In2Hg2Au5_relaxed.cif,-0.00025510788,-0.1841013103438264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba11In2Hg2Au5_relaxed.cif,-0.5824097,Ba11In2Hg2Au5,4.1,1.6401219466856725
InvDesFlow-AL-DPO,AgSn2Cl5_relaxed.cif,1.001286,-1.3383942071692705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSn2Cl5_relaxed.cif,-1.1780916,AgSn2Cl5,2.75,1.299038105676658
InvDesFlow-AL-DPO,Al3Fe4_relaxed.cif,-0.0009163618,-0.0655209824638789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Fe4_relaxed.cif,-0.32538927,Al3Fe4,8.285714285714286,1.5779087167410373
InvDesFlow-AL-DPO,AlAgPt2_relaxed.cif,-0.00039350614,-8.204881781063048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAgPt2_relaxed.cif,-0.6081599,AlAgPt2,7.0,3.3166247903554
InvDesFlow-AL-DPO,Ba2CeInSe5_relaxed.cif,1.0004805,-0.1694755417146438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CeInSe5_relaxed.cif,-1.8357869,Ba2CeInSe5,3.4444444444444446,2.543449587168799
InvDesFlow-AL-DPO,Ca2ErTl6_relaxed.cif,-0.0013232902,-0.500433228832371,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ErTl6_relaxed.cif,-0.29409042,Ca2ErTl6,9.777777777777779,0.41573970964154905
InvDesFlow-AL-DPO,BaMg2GaSn_relaxed.cif,-0.0010065958,-8.573162333864889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg2GaSn_relaxed.cif,-0.41096196,BaMg2GaSn,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ca2HoSbS6_relaxed.cif,0.9998243,-0.0108976304714056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2HoSbS6_relaxed.cif,-1.7575628,Ca2HoSbS6,3.6,2.1071307505705477
InvDesFlow-AL-DPO,Ca5Cu2Pt5_relaxed.cif,-0.0015082508,-5.3755594220787374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Cu2Pt5_relaxed.cif,-0.7678788,Ca5Cu2Pt5,4.333333333333333,1.6499158227686108
InvDesFlow-AL-DPO,BeTl3F5_relaxed.cif,1.000441,-0.4468401282028794,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeTl3F5_relaxed.cif,-2.507992,BeTl3F5,2.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,Ba2SrLi6CaZn3Cd3(InRh)2_relaxed.cif,-0.002161,-7.084672296894883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SrLi6CaZn3Cd3(InRh)2_relaxed.cif,-0.31299138,Ba2SrLi6CaZn3Cd3(InRh)2,4.55,2.290742237791062
InvDesFlow-AL-DPO,Bi9Pb_relaxed.cif,0.002574034,-0.8140277180324778,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi9Pb_relaxed.cif,0.0119292885,Bi9Pb,8.0,0.0
InvDesFlow-AL-DPO,Ag3Sn_relaxed.cif,-0.00029186904,-8.122512580397244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3Sn_relaxed.cif,0.016159847,Ag3Sn,12.0,0.0
InvDesFlow-AL-DPO,Ba2Ga2Sb2N_relaxed.cif,0.108885646,-1.6115367263411937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ga2Sb2N_relaxed.cif,-0.85610557,Ba2Ga2Sb2N,2.0,0.7559289460184544
InvDesFlow-AL-DPO,Ca3DyV4O12_relaxed.cif,0.99937236,-0.0154261023848914,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3DyV4O12_relaxed.cif,-2.9742959,Ca3DyV4O12,2.75,1.894069692487581
InvDesFlow-AL-DPO,Ca4SnPt_relaxed.cif,-0.00020357966,-0.2119465207171562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4SnPt_relaxed.cif,-0.7181077,Ca4SnPt,4.666666666666667,3.1446603773522015
InvDesFlow-AL-DPO,Ca2ReSi2_relaxed.cif,-0.0016059205,-1.2149369925086438e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ReSi2_relaxed.cif,-0.4312956,Ca2ReSi2,4.8,2.7856776554368237
InvDesFlow-AL-DPO,BePH3F10_relaxed.cif,1.0009595,-1.3590045062849494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BePH3F10_relaxed.cif,-2.589245,BePH3F10,1.6,0.8
InvDesFlow-AL-DPO,BaLiMgGaF8_relaxed.cif,1.0002499,-0.6982507878049735,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiMgGaF8_relaxed.cif,-3.5083258,BaLiMgGaF8,3.0833333333333335,1.6562172428626492
InvDesFlow-AL-DPO,BaTbZnAg_relaxed.cif,-0.0014172345,-0.0058135629336257,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTbZnAg_relaxed.cif,-0.281435,BaTbZnAg,7.75,3.2691742076555053
InvDesFlow-AL-DPO,BaNa4Sr9CaSb3_relaxed.cif,-0.0003318675,-8.373667033745959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa4Sr9CaSb3_relaxed.cif,-0.46830553,BaNa4Sr9CaSb3,4.722222222222222,2.1808651584878356
InvDesFlow-AL-DPO,Ba2Li(Cd2Hg)2_relaxed.cif,-0.002317559,-5.7629792001620884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Li(Cd2Hg)2_relaxed.cif,-0.36671323,Ba2Li(Cd2Hg)2,6.222222222222222,3.154459903684087
InvDesFlow-AL-DPO,BaSiPd2_relaxed.cif,0.0005226508,-8.83154749602089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSiPd2_relaxed.cif,-0.7305014,BaSiPd2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Ag7HgI12_relaxed.cif,0.9992546,-0.0214995231459496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag7HgI12_relaxed.cif,-0.2963823,Ag7HgI12,3.15,0.8529361054615991
InvDesFlow-AL-DPO,Ba2Zn3AgPt4_relaxed.cif,-0.0009449795,-0.4739756554558809,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Zn3AgPt4_relaxed.cif,-0.60830665,Ba2Zn3AgPt4,6.8,4.621688003316537
InvDesFlow-AL-DPO,AgHg10_relaxed.cif,-0.0006972365,-0.104875743582435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg10_relaxed.cif,0.022314802,AgHg10,5.181818181818182,2.16661368869327
InvDesFlow-AL-DPO,Ba(MgSi)2_relaxed.cif,-0.001535587,-1.4890752717241025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(MgSi)2_relaxed.cif,-0.30832124,Ba(MgSi)2,5.2,5.5641710972974225
InvDesFlow-AL-DPO,Ca3NbMoPN8_relaxed.cif,1.0004514,-0.9655206526382324,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3NbMoPN8_relaxed.cif,-0.95629704,Ca3NbMoPN8,1.7142857142857142,1.0301575072754254
InvDesFlow-AL-DPO,Ca2ZnF7_relaxed.cif,1.0000215,-2.838391458047594,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ZnF7_relaxed.cif,-3.3632386,Ca2ZnF7,2.6,1.562049935181331
InvDesFlow-AL-DPO,Bi3WO8_relaxed.cif,0.9988637,-3.254080646365144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi3WO8_relaxed.cif,-1.7101728,Bi3WO8,2.8333333333333335,1.4624940645653537
InvDesFlow-AL-DPO,BaLi4Mg_relaxed.cif,-0.002468247,-6.159301202275585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi4Mg_relaxed.cif,0.056855366,BaLi4Mg,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,BaZn2PS6_relaxed.cif,0.9991226,-0.175833828314121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn2PS6_relaxed.cif,-1.1830571,BaZn2PS6,2.5,1.6278820596099706
InvDesFlow-AL-DPO,Be2ZnAgGeP_relaxed.cif,1.0050246,-1.3006518533048352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2ZnAgGeP_relaxed.cif,-0.07653049,Be2ZnAgGeP,4.0,1.8257418583505538
InvDesFlow-AL-DPO,AgBiF4_relaxed.cif,1.0017271,-0.8010563778182849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgBiF4_relaxed.cif,-2.2684054,AgBiF4,3.1666666666666665,1.4624940645653537
InvDesFlow-AL-DPO,Ca4CdHg3_relaxed.cif,-0.0015792027,-6.672718566663435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4CdHg3_relaxed.cif,-0.51093376,Ca4CdHg3,8.0,1.0
InvDesFlow-AL-DPO,BaCdAgF5_relaxed.cif,1.0003945,-0.8892362263167847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdAgF5_relaxed.cif,-2.7583508,BaCdAgF5,3.625,2.057759704144291
InvDesFlow-AL-DPO,Ba14Na_relaxed.cif,-0.0021298677,-4.486572682357749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba14Na_relaxed.cif,-0.050148994,Ba14Na,8.266666666666667,1.2364824660660938
InvDesFlow-AL-DPO,Bi2H2PdAu9_relaxed.cif,-3.9495528e-05,-0.0273538197302366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi2H2PdAu9_relaxed.cif,9.283423e-06,Bi2H2PdAu9,4.428571428571429,3.310465778930419
InvDesFlow-AL-DPO,BaSrMoH6_relaxed.cif,0.9989568,-3.702233943798622e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrMoH6_relaxed.cif,-0.50650036,BaSrMoH6,4.0,4.546060565661952
InvDesFlow-AL-DPO,Ba3LiRuO7_relaxed.cif,0.9984906,-0.2960569427907542,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3LiRuO7_relaxed.cif,-2.302217,Ba3LiRuO7,2.0,1.4719601443879744
InvDesFlow-AL-DPO,Ca3CuO_relaxed.cif,-0.0014523566,-1.4160949498238174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3CuO_relaxed.cif,-1.2959416,Ca3CuO,4.0,2.5298221281347035
InvDesFlow-AL-DPO,BaSr2Pd4Pb_relaxed.cif,-0.000716608,-0.7304979499838888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2Pd4Pb_relaxed.cif,-0.5515984,BaSr2Pd4Pb,5.75,1.984313483298443
InvDesFlow-AL-DPO,Ca3TbNd3Te8_relaxed.cif,0.9256911,-9.675756165756589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3TbNd3Te8_relaxed.cif,-1.7123351,Ca3TbNd3Te8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Al2VFe3Pd2_relaxed.cif,-0.00043049082,-0.0418432918066852,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2VFe3Pd2_relaxed.cif,-0.42513755,Al2VFe3Pd2,8.0,2.8284271247461903
InvDesFlow-AL-DPO,Ca(AgGe)2_relaxed.cif,-0.0006259084,-7.988205573902993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(AgGe)2_relaxed.cif,-0.30897012,Ca(AgGe)2,5.2,5.5641710972974225
InvDesFlow-AL-DPO,Ba2HgBi4Pd3_relaxed.cif,-0.00084830076,-0.8621580512769013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2HgBi4Pd3_relaxed.cif,-0.53823423,Ba2HgBi4Pd3,6.8,4.621688003316537
InvDesFlow-AL-DPO,AgSnF5_relaxed.cif,1.0006021,-1.4020806952023228,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSnF5_relaxed.cif,-2.3817625,AgSnF5,2.5714285714285716,2.1946130708196026
InvDesFlow-AL-DPO,Ca3Y3TmSe8_relaxed.cif,0.27648607,-8.599805755432861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Y3TmSe8_relaxed.cif,-2.200153,Ca3Y3TmSe8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,BaSbBrOF2_relaxed.cif,0.99971807,-0.9377647560187908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSbBrOF2_relaxed.cif,-2.7549539,BaSbBrOF2,2.5,1.6072751268321592
InvDesFlow-AL-DPO,Ca(CuBr2)3_relaxed.cif,1.0007769,-0.0362558075180695,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(CuBr2)3_relaxed.cif,-0.8647568,Ca(CuBr2)3,3.0,1.4832396974191326
InvDesFlow-AL-DPO,BeZnAu8_relaxed.cif,0.0003915727,-0.0847128102237319,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeZnAu8_relaxed.cif,-0.07429107,BeZnAu8,5.2,4.874423042781576
InvDesFlow-AL-DPO,Ca2YZn2Cu_relaxed.cif,-0.0012565628,-9.404595833992637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2YZn2Cu_relaxed.cif,-0.25033343,Ca2YZn2Cu,8.5,0.5
InvDesFlow-AL-DPO,Ca2LaSmHg4_relaxed.cif,-0.0020667464,-7.821906570829814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2LaSmHg4_relaxed.cif,-0.5501336,Ca2LaSmHg4,8.0,0.0
InvDesFlow-AL-DPO,Be5Au_relaxed.cif,-0.0035611838,-6.546299679750773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be5Au_relaxed.cif,-0.08708654,Be5Au,7.0,1.0
InvDesFlow-AL-DPO,BaCa(PbBr4)2_relaxed.cif,0.99833465,-7.927699790536693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa(PbBr4)2_relaxed.cif,-1.6785682,BaCa(PbBr4)2,3.6666666666666665,1.699673171197595
InvDesFlow-AL-DPO,AlZn2Fe_relaxed.cif,-0.00075177103,-1.0288601593230845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn2Fe_relaxed.cif,-0.13484253,AlZn2Fe,12.0,0.0
InvDesFlow-AL-DPO,Ca2ZnIn2_relaxed.cif,-0.0014184266,-0.6008980190945331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ZnIn2_relaxed.cif,-0.40783727,Ca2ZnIn2,7.6,3.49857113690718
InvDesFlow-AL-DPO,Ca2Al2In_relaxed.cif,-0.0012929402,1.746588521116236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al2In_relaxed.cif,-0.37231982,Ca2Al2In,6.8,3.3704599092705436
InvDesFlow-AL-DPO,Ba2TbHF8_relaxed.cif,1.0017368,-0.1898380001864787,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2TbHF8_relaxed.cif,-3.8981028,Ba2TbHF8,2.4166666666666665,2.289771944005681
InvDesFlow-AL-DPO,Ba4PtI3_relaxed.cif,0.00015290827,-0.3549550874511112,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4PtI3_relaxed.cif,-1.399365,Ba4PtI3,3.75,2.277608394786075
InvDesFlow-AL-DPO,Ca2Ga3SnAu4_relaxed.cif,0.0005203448,-0.0164924859718998,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ga3SnAu4_relaxed.cif,-0.56146944,Ca2Ga3SnAu4,5.2,3.655133376499413
InvDesFlow-AL-DPO,Al8ZnSn_relaxed.cif,0.0006600991,-0.0188152343988273,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al8ZnSn_relaxed.cif,0.0038464367,Al8ZnSn,11.7,0.6403124237432849
InvDesFlow-AL-DPO,BaCdCu2_relaxed.cif,-0.0017240793,-1.160794732605054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdCu2_relaxed.cif,-0.14301276,BaCdCu2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,BaHgH3_relaxed.cif,0.998667,-0.0201240912506294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHgH3_relaxed.cif,-0.37876236,BaHgH3,2.7,2.570992026436488
InvDesFlow-AL-DPO,AlNi5Pt2_relaxed.cif,-6.813556e-06,-1.1299315731146678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlNi5Pt2_relaxed.cif,-0.34739286,AlNi5Pt2,12.0,0.0
InvDesFlow-AL-DPO,BaLi5HF9_relaxed.cif,1.0004529,-2.314764344150733,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi5HF9_relaxed.cif,-3.0342762,BaLi5HF9,2.6875,1.529654781315052
InvDesFlow-AL-DPO,Ba2CdF6_relaxed.cif,0.99958086,-1.3115991287546865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CdF6_relaxed.cif,-3.6103823,Ba2CdF6,3.3333333333333335,3.39934634239519
InvDesFlow-AL-DPO,Ca(HO)4_relaxed.cif,0.99803364,-0.8695817271703415,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(HO)4_relaxed.cif,-1.6353633,Ca(HO)4,1.6666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Ba6NaSrCa2_relaxed.cif,-0.002396986,-6.720347217872223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6NaSrCa2_relaxed.cif,-0.06352337,Ba6NaSrCa2,11.1,0.8306623862918076
InvDesFlow-AL-DPO,Ca2TlRh_relaxed.cif,-0.0017777272,-1.0055336113836324e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TlRh_relaxed.cif,-0.37038654,Ca2TlRh,7.0,3.3166247903554
InvDesFlow-AL-DPO,Be2Co3Ni_relaxed.cif,-0.002049908,-2.9453611179175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2Co3Ni_relaxed.cif,-0.21083137,Be2Co3Ni,8.0,0.0
InvDesFlow-AL-DPO,Al9In_relaxed.cif,0.00049221516,-1.253767090560795e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al9In_relaxed.cif,-0.0043934286,Al9In,11.6,0.4898979485566356
InvDesFlow-AL-DPO,Ba2SrCaP_relaxed.cif,-0.0017611645,4.275720754315005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SrCaP_relaxed.cif,-0.53483796,Ba2SrCaP,4.8,3.919183588453085
InvDesFlow-AL-DPO,Al2ZnSn_relaxed.cif,5.35734e-05,-1.4348366161837658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2ZnSn_relaxed.cif,0.05615665,Al2ZnSn,12.0,0.0
InvDesFlow-AL-DPO,BeAgAu2_relaxed.cif,-5.5596232e-05,-8.97701374448579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeAgAu2_relaxed.cif,-0.069394745,BeAgAu2,7.0,3.3166247903554
InvDesFlow-AL-DPO,BaLi2(SbAu)2_relaxed.cif,-0.0011318661,-6.958137977104397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2(SbAu)2_relaxed.cif,-0.77421045,BaLi2(SbAu)2,7.142857142857143,2.294625486315573
InvDesFlow-AL-DPO,Ca2AlAg_relaxed.cif,-0.0013445988,-0.6986656843022463,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2AlAg_relaxed.cif,-0.30349618,Ca2AlAg,8.0,0.0
InvDesFlow-AL-DPO,AsP(Pt3Pb)2_relaxed.cif,-0.0012114272,-7.045594253125837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsP(Pt3Pb)2_relaxed.cif,-0.28348663,AsP(Pt3Pb)2,3.0,1.5491933384829668
InvDesFlow-AL-DPO,Ba8CdIrPtAu_relaxed.cif,3.933534e-05,-0.0041163611633502,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8CdIrPtAu_relaxed.cif,-0.4026413,Ba8CdIrPtAu,3.3333333333333335,1.9720265943665387
InvDesFlow-AL-DPO,Al2GePd6_relaxed.cif,0.00050801784,-1.0864486476711825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2GePd6_relaxed.cif,-0.66755486,Al2GePd6,4.666666666666667,1.4907119849998598
InvDesFlow-AL-DPO,BeAlF8_relaxed.cif,9.795278e-05,-0.6160179409789582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeAlF8_relaxed.cif,-2.4472048,BeAlF8,1.6,1.2
InvDesFlow-AL-DPO,BaTiBr6_relaxed.cif,0.9970721,-0.574491582412295,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTiBr6_relaxed.cif,-1.8912371,BaTiBr6,2.25,2.165063509461097
InvDesFlow-AL-DPO,Ca3H5Rh_relaxed.cif,-0.00032850727,-0.9491313429876296,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3H5Rh_relaxed.cif,-0.5890149,Ca3H5Rh,2.7777777777777777,1.314684396244359
InvDesFlow-AL-DPO,Ba2ErTmO6_relaxed.cif,-0.00048533827,-0.3351235994855799,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ErTmO6_relaxed.cif,-3.197736,Ba2ErTmO6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Al6ZnGa2Fe_relaxed.cif,0.000114649534,-0.0301947454616126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al6ZnGa2Fe_relaxed.cif,-0.11844455,Al6ZnGa2Fe,9.6,1.2806248474865698
InvDesFlow-AL-DPO,Ba2HoGe2_relaxed.cif,-0.0007792786,-6.935888669402612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2HoGe2_relaxed.cif,-0.61938953,Ba2HoGe2,4.8,2.7856776554368237
InvDesFlow-AL-DPO,Ca(MgGe)2_relaxed.cif,-0.001362104,-9.828078394755997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(MgGe)2_relaxed.cif,-0.4039331,Ca(MgGe)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ba3Na7Ag5Pb_relaxed.cif,-0.0011756122,-6.541631879964391e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Na7Ag5Pb_relaxed.cif,-0.18482639,Ba3Na7Ag5Pb,4.5,1.695582495781317
InvDesFlow-AL-DPO,Ag5(HgPd)2_relaxed.cif,0.0003495738,-2.6734442764576244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5(HgPd)2_relaxed.cif,-0.04911293,Ag5(HgPd)2,12.0,0.0
InvDesFlow-AL-DPO,BaIn3Pt2_relaxed.cif,0.0007608719,-0.8369370387291601,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn3Pt2_relaxed.cif,-0.6305433,BaIn3Pt2,7.333333333333333,5.734883511361751
InvDesFlow-AL-DPO,BeZn2Ir_relaxed.cif,-0.00068438053,-1.7404361253226892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeZn2Ir_relaxed.cif,-0.23674092,BeZn2Ir,8.0,0.0
InvDesFlow-AL-DPO,Ca2H3_relaxed.cif,-0.0019576102,-0.1308220553334952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2H3_relaxed.cif,-0.53209,Ca2H3,5.0,0.8944271909999159
InvDesFlow-AL-DPO,BaSi2Ir_relaxed.cif,0.0008321032,-1.4416842338085446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSi2Ir_relaxed.cif,-0.69132113,BaSi2Ir,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Ca2Tm2AgC4O9_relaxed.cif,0.0057444163,-0.1292215411090273,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tm2AgC4O9_relaxed.cif,-2.458767,Ca2Tm2AgC4O9,2.7222222222222223,2.022252747022366
InvDesFlow-AL-DPO,Ca3HoTl4_relaxed.cif,-0.0019850768,-7.08781710484161e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3HoTl4_relaxed.cif,-0.38242877,Ca3HoTl4,8.0,0.0
InvDesFlow-AL-DPO,AgHg2Pd_relaxed.cif,-0.00036753714,-0.1627328184705463,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg2Pd_relaxed.cif,-0.020019487,AgHg2Pd,10.5,1.5
InvDesFlow-AL-DPO,Ba(GaNi)2_relaxed.cif,-0.0010816306,-0.699275785605447,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(GaNi)2_relaxed.cif,-0.3996331,Ba(GaNi)2,5.2,1.469693845669907
InvDesFlow-AL-DPO,Ba6Pt2AuBr3_relaxed.cif,-0.00020753965,-0.3825124699976022,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6Pt2AuBr3_relaxed.cif,-1.435666,Ba6Pt2AuBr3,4.5,1.5
InvDesFlow-AL-DPO,BaCa2GaF8_relaxed.cif,1.0014656,-7.826593592249063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa2GaF8_relaxed.cif,-3.7727168,BaCa2GaF8,3.1666666666666665,1.863389981249825
InvDesFlow-AL-DPO,Ca2TlH4Ir_relaxed.cif,0.004758466,-0.0848591689008734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TlH4Ir_relaxed.cif,-0.53492963,Ca2TlH4Ir,2.875,2.1469455046647083
InvDesFlow-AL-DPO,Ba11AgPH3_relaxed.cif,0.9990388,-0.0376339108577393,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba11AgPH3_relaxed.cif,-0.39307374,Ba11AgPH3,2.75,1.7853571071357126
InvDesFlow-AL-DPO,BCl2_relaxed.cif,0.9931768,-4.42987136037924,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BCl2_relaxed.cif,-1.4725586,BCl2,1.3333333333333333,0.47140452079103173
InvDesFlow-AL-DPO,Ca2HgN_relaxed.cif,-0.003450852,-1.16848917507688e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2HgN_relaxed.cif,-0.7973367,Ca2HgN,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Ba2ZnSiAu6_relaxed.cif,0.0015091635,-0.0703323623551429,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnSiAu6_relaxed.cif,-0.5584905,Ba2ZnSiAu6,5.4,5.499090833947008
InvDesFlow-AL-DPO,AsPH_relaxed.cif,0.9993514,-0.1769776555279923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPH_relaxed.cif,-0.0798242,AsPH,2.3333333333333335,0.9428090415820634
InvDesFlow-AL-DPO,BeCuSiRu_relaxed.cif,-0.00057107955,-3.124595071351803,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCuSiRu_relaxed.cif,-0.35354853,BeCuSiRu,6.0,3.0
InvDesFlow-AL-DPO,C4O15_relaxed.cif,0.99897826,-0.7475223523883125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/C4O15_relaxed.cif,-1.0070314,C4O15,1.263157894736842,0.5469634129164876
InvDesFlow-AL-DPO,Ba2SbPd_relaxed.cif,0.0011136234,-7.35728975417769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SbPd_relaxed.cif,-0.9267919,Ba2SbPd,4.0,2.0
InvDesFlow-AL-DPO,BaTl4_relaxed.cif,-0.00090966374,-5.1735957137358056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl4_relaxed.cif,-0.24781717,BaTl4,6.8,4.621688003316537
InvDesFlow-AL-DPO,BaIn4Hg_relaxed.cif,-0.0009772517,-0.28056362437344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn4Hg_relaxed.cif,-0.3224988,BaIn4Hg,5.166666666666667,2.034425935955617
InvDesFlow-AL-DPO,Ba2Sn4Pb5_relaxed.cif,-0.0005297214,-5.65945059140719e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sn4Pb5_relaxed.cif,-0.3217391,Ba2Sn4Pb5,5.090909090909091,1.1642044068059725
InvDesFlow-AL-DPO,BaNa7Sr2In_relaxed.cif,-0.0025066286,-0.8356910412952092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa7Sr2In_relaxed.cif,-0.062328294,BaNa7Sr2In,7.454545454545454,3.4208886767685054
InvDesFlow-AL-DPO,BaLi(ReO4)2_relaxed.cif,0.99891317,-1.1198677002381376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(ReO4)2_relaxed.cif,-2.4873624,BaLi(ReO4)2,2.3333333333333335,1.5456030825826172
InvDesFlow-AL-DPO,Ca2Al3Ir_relaxed.cif,-0.000558842,-1.7301459439244987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al3Ir_relaxed.cif,-0.582408,Ca2Al3Ir,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Al3Ag10Au3_relaxed.cif,0.00048517063,-7.022666808899146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Ag10Au3_relaxed.cif,-0.090461865,Al3Ag10Au3,9.375,1.9324531042175384
InvDesFlow-AL-DPO,Ca2MnZnO6_relaxed.cif,0.99692,-3.234793144519263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MnZnO6_relaxed.cif,-2.281389,Ca2MnZnO6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Ca3Sc(AgAu)2_relaxed.cif,-0.00084612146,-7.766775769924012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Sc(AgAu)2_relaxed.cif,-0.58283615,Ca3Sc(AgAu)2,7.5,0.5
InvDesFlow-AL-DPO,Ba2Li2Pb_relaxed.cif,-0.00064039975,-1.0602106802868849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Li2Pb_relaxed.cif,-0.35017416,Ba2Li2Pb,4.6,2.8000000000000003
InvDesFlow-AL-DPO,Ag7ICl12_relaxed.cif,1.0015664,-0.0079262886311219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag7ICl12_relaxed.cif,-0.73981524,Ag7ICl12,3.2,0.9797958971132712
InvDesFlow-AL-DPO,AgPd2_relaxed.cif,-3.1866133e-05,-7.611394064023873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPd2_relaxed.cif,-0.016835868,AgPd2,12.0,0.0
InvDesFlow-AL-DPO,Ba6TlAg2_relaxed.cif,-0.0013433769,-0.0047951330698439,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6TlAg2_relaxed.cif,-0.22186802,Ba6TlAg2,4.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,BaLaN_relaxed.cif,-0.00085909665,-0.2435654001072033,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLaN_relaxed.cif,-0.8401296,BaLaN,1.6666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,Al2GaIr3_relaxed.cif,-0.00033263117,-8.751945861239035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2GaIr3_relaxed.cif,-0.8204608,Al2GaIr3,8.0,0.0
InvDesFlow-AL-DPO,AsSe2_relaxed.cif,1.0003067,-0.3696857948105775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsSe2_relaxed.cif,-0.18825887,AsSe2,2.3333333333333335,0.4714045207910317
InvDesFlow-AL-DPO,Ca2(Ga2Pd)3_relaxed.cif,0.00049754605,-0.015103693173907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2(Ga2Pd)3_relaxed.cif,-0.66013265,Ca2(Ga2Pd)3,7.7272727272727275,2.73332661424962
InvDesFlow-AL-DPO,BeVNiAg_relaxed.cif,-0.00067952275,-0.0406353688368619,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeVNiAg_relaxed.cif,-0.16258107,BeVNiAg,6.0,2.0
InvDesFlow-AL-DPO,BaCu2Si_relaxed.cif,0.00013732165,-5.62108220347973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCu2Si_relaxed.cif,-0.29257143,BaCu2Si,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Ba2Li2CN4_relaxed.cif,0.9990486,-1.06863421374901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Li2CN4_relaxed.cif,-0.78126085,Ba2Li2CN4,2.2222222222222223,1.227262335243029
InvDesFlow-AL-DPO,Ba3SrN_relaxed.cif,-0.0031986982,-6.517489960157642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3SrN_relaxed.cif,-0.41276988,Ba3SrN,3.8,2.9257477676655586
InvDesFlow-AL-DPO,BaReNiHO6_relaxed.cif,1.0004617,-0.4877342969225867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaReNiHO6_relaxed.cif,-2.0191488,BaReNiHO6,2.3,1.4866068747318504
InvDesFlow-AL-DPO,Ba2InBi2_relaxed.cif,-0.0012162551,-6.533642303538035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2InBi2_relaxed.cif,-0.72379327,Ba2InBi2,4.0,1.8973665961010275
InvDesFlow-AL-DPO,BaNaTlIn_relaxed.cif,-0.0013574995,-0.466991974923469,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaTlIn_relaxed.cif,-0.22419634,BaNaTlIn,8.0,0.0
InvDesFlow-AL-DPO,Ca2GdSiN_relaxed.cif,0.0016021058,-0.8907190671337399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2GdSiN_relaxed.cif,-0.8830143,Ca2GdSiN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2ZnGa4Pd3_relaxed.cif,-0.0007946305,-0.7124382246241409,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnGa4Pd3_relaxed.cif,-0.63563174,Ba2ZnGa4Pd3,6.8,4.621688003316537
InvDesFlow-AL-DPO,AlRe4Pt_relaxed.cif,-0.0015880615,-0.1957815409322726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlRe4Pt_relaxed.cif,-0.28530425,AlRe4Pt,10.666666666666666,1.5986105077709065
InvDesFlow-AL-DPO,Ba2TlBiO_relaxed.cif,-0.00067771226,-8.806893128092723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2TlBiO_relaxed.cif,-1.349857,Ba2TlBiO,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba(Li2Tl)2_relaxed.cif,-0.0029752254,-0.4442808657413957,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(Li2Tl)2_relaxed.cif,-0.25432324,Ba(Li2Tl)2,5.428571428571429,1.6781914463529615
InvDesFlow-AL-DPO,AgH6Pd3Rh_relaxed.cif,-3.4548342e-05,-0.0217103474522867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgH6Pd3Rh_relaxed.cif,-0.12618402,AgH6Pd3Rh,3.272727272727273,1.052348809344566
InvDesFlow-AL-DPO,AlSe5IBr_relaxed.cif,0.99807143,-0.2382502273441011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlSe5IBr_relaxed.cif,-0.53519547,AlSe5IBr,2.0,0.8660254037844386
InvDesFlow-AL-DPO,AlOsRuPt_relaxed.cif,-0.0019338056,-2.2069418378883263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlOsRuPt_relaxed.cif,-0.37848252,AlOsRuPt,10.0,1.4142135623730951
InvDesFlow-AL-DPO,Ba3ZrFeSnO9_relaxed.cif,1.0026387,-0.0122276717594268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3ZrFeSnO9_relaxed.cif,-2.8467057,Ba3ZrFeSnO9,4.8,3.9191835884530852
InvDesFlow-AL-DPO,BaTePdAu_relaxed.cif,-0.00061465055,-0.0596200912872284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTePdAu_relaxed.cif,-0.95168495,BaTePdAu,6.0,3.4641016151377544
InvDesFlow-AL-DPO,Ca3Ga3Sn2Pd_relaxed.cif,-7.6293945e-05,-1.1612159732192177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Ga3Sn2Pd_relaxed.cif,-0.6231775,Ca3Ga3Sn2Pd,6.666666666666667,1.699673171197595
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InvDesFlow-AL-DPO,Ba4NaRh_relaxed.cif,0.0019177087,-3.444469847067084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4NaRh_relaxed.cif,-0.112120286,Ba4NaRh,3.1666666666666665,2.544056253745625
InvDesFlow-AL-DPO,BeCr2AsPbO10_relaxed.cif,0.998844,-0.8042841514141171,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCr2AsPbO10_relaxed.cif,-1.7831191,BeCr2AsPbO10,1.8666666666666667,1.2036980056845192
InvDesFlow-AL-DPO,BaNaTlCd2_relaxed.cif,-0.002503734,-0.0169450201105655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaTlCd2_relaxed.cif,-0.27390423,BaNaTlCd2,5.2,1.469693845669907
InvDesFlow-AL-DPO,B3PbO6_relaxed.cif,0.99981093,-6.977189680677098,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B3PbO6_relaxed.cif,-2.4573154,B3PbO6,2.1,0.8306623862918074
InvDesFlow-AL-DPO,Ba2MgAuC_relaxed.cif,1.0031505,-1.5169641296008757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MgAuC_relaxed.cif,0.023099437,Ba2MgAuC,3.2,2.4
InvDesFlow-AL-DPO,Ag3TeI8_relaxed.cif,0.9926722,-0.3231881396655254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3TeI8_relaxed.cif,-0.46999827,Ag3TeI8,2.5833333333333335,1.3202482931462385
InvDesFlow-AL-DPO,BeH6NCl4_relaxed.cif,0.9982475,-0.8667492652097033,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeH6NCl4_relaxed.cif,-0.9494761,BeH6NCl4,1.5,0.9574271077563381
InvDesFlow-AL-DPO,BiPbO4_relaxed.cif,0.00096443295,2.5855756144774344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiPbO4_relaxed.cif,-1.3652762,BiPbO4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,AlNi18_relaxed.cif,0.00069168955,-1.2961078341772593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlNi18_relaxed.cif,-0.05329284,AlNi18,12.0,0.0
InvDesFlow-AL-DPO,AgPb2_relaxed.cif,0.00030829385,-0.6640291337318537,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPb2_relaxed.cif,0.025786728,AgPb2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,AlGa5(RhAu2)2_relaxed.cif,-0.00040060282,-0.1294010065191356,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa5(RhAu2)2_relaxed.cif,-0.40476942,AlGa5(RhAu2)2,6.75,1.479019945774904
InvDesFlow-AL-DPO,BaSn(AuSe2)2_relaxed.cif,0.9990523,-0.0899962189781589,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSn(AuSe2)2_relaxed.cif,-0.9953598,BaSn(AuSe2)2,3.0,2.0
InvDesFlow-AL-DPO,Ba4CaSe5_relaxed.cif,0.99930286,-8.582541981383665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4CaSe5_relaxed.cif,-2.1548574,Ba4CaSe5,5.6,0.4898979485566356
InvDesFlow-AL-DPO,AgTeI5_relaxed.cif,0.9977833,-1.634654635274774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgTeI5_relaxed.cif,-0.4430318,AgTeI5,1.8571428571428572,0.6388765649999398
InvDesFlow-AL-DPO,Al2Cu9Pd_relaxed.cif,0.0010970198,-9.764753904273989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Cu9Pd_relaxed.cif,-0.2100409,Al2Cu9Pd,12.0,0.0
InvDesFlow-AL-DPO,Bi8PdPt2_relaxed.cif,0.00024998933,-0.3099420586746582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi8PdPt2_relaxed.cif,-0.21837641,Bi8PdPt2,4.0,2.1320071635561044
InvDesFlow-AL-DPO,Ba(LiAu2)4_relaxed.cif,-0.0016844496,-0.2023649304108452,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(LiAu2)4_relaxed.cif,-0.5320991,Ba(LiAu2)4,10.461538461538462,2.7905164841872394
InvDesFlow-AL-DPO,Ca2AsPb2O5_relaxed.cif,0.99864924,-1.1883741951163425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2AsPb2O5_relaxed.cif,-2.1428437,Ca2AsPb2O5,2.8,1.2489995996796797
InvDesFlow-AL-DPO,Ba4AgRhI2_relaxed.cif,1.0020696,-4.89672318182731e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4AgRhI2_relaxed.cif,-0.9453906,Ba4AgRhI2,4.5,1.5
InvDesFlow-AL-DPO,BeCoNi5_relaxed.cif,-2.9467046e-05,-3.829668510728995,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCoNi5_relaxed.cif,0.08301163,BeCoNi5,8.285714285714286,4.060762972443398
InvDesFlow-AL-DPO,BaCd5Pt2_relaxed.cif,-0.0006866716,-9.474295844822084e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd5Pt2_relaxed.cif,-0.430017,BaCd5Pt2,4.0,1.8027756377319946
InvDesFlow-AL-DPO,BaLi(MgTl2)2_relaxed.cif,-0.0009708293,-6.492419662502903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(MgTl2)2_relaxed.cif,-0.21233717,BaLi(MgTl2)2,6.5,1.5
InvDesFlow-AL-DPO,Ca5Al5Os2_relaxed.cif,-0.0016912967,-8.14225464934561e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Al5Os2_relaxed.cif,-0.2562035,Ca5Al5Os2,3.5,2.101586702153082
InvDesFlow-AL-DPO,BeCoOsW_relaxed.cif,2.6088208e-05,-1.2969060224995042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCoOsW_relaxed.cif,-0.19226864,BeCoOsW,8.75,0.4330127018922193
InvDesFlow-AL-DPO,Al4Ag5Hg_relaxed.cif,0.0017749481,-0.0124777701072828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al4Ag5Hg_relaxed.cif,-0.02233322,Al4Ag5Hg,10.1,1.2206555615733703
InvDesFlow-AL-DPO,BaRhPb2_relaxed.cif,-8.9328736e-05,-0.5905527266789546,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaRhPb2_relaxed.cif,-0.37161946,BaRhPb2,3.0,1.7320508075688772
InvDesFlow-AL-DPO,BaMg2(TlAg)2_relaxed.cif,-0.00013013929,-0.3801124583007346,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg2(TlAg)2_relaxed.cif,-0.19175541,BaMg2(TlAg)2,6.0,1.3093073414159542
InvDesFlow-AL-DPO,Ca2CdPt2_relaxed.cif,-0.0018270761,-4.4367705965381574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CdPt2_relaxed.cif,-0.80826855,Ca2CdPt2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,BaH6O5_relaxed.cif,0.9981675,-1.726077751474334,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH6O5_relaxed.cif,-1.4706821,BaH6O5,1.6666666666666667,1.6499158227686108
InvDesFlow-AL-DPO,Ba2AgH2N3_relaxed.cif,0.99706256,-0.1116051287427975,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2AgH2N3_relaxed.cif,-0.3643217,Ba2AgH2N3,2.125,1.7633419974582356
InvDesFlow-AL-DPO,BaLi2NiF6_relaxed.cif,0.9979743,-0.3397087234093291,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2NiF6_relaxed.cif,-3.1626718,BaLi2NiF6,3.0,1.5491933384829668
InvDesFlow-AL-DPO,BaIn2SnF6_relaxed.cif,0.047933914,-1.2493381883537946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn2SnF6_relaxed.cif,-2.7565544,BaIn2SnF6,2.4,1.6852299546352716
InvDesFlow-AL-DPO,Ba2HgPd_relaxed.cif,-0.00013292208,-0.5299878732618178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2HgPd_relaxed.cif,-0.50073993,Ba2HgPd,7.0,2.0
InvDesFlow-AL-DPO,Al2H13_relaxed.cif,0.99778914,-0.0802599846102458,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2H13_relaxed.cif,-0.08895527,Al2H13,1.2,0.4
InvDesFlow-AL-DPO,BaTlSbAu_relaxed.cif,9.685755e-05,-0.7015974237977143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTlSbAu_relaxed.cif,-0.6321844,BaTlSbAu,3.25,2.277608394786075
InvDesFlow-AL-DPO,BaH6WO6_relaxed.cif,0.99940634,-0.2742080904242653,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH6WO6_relaxed.cif,-1.762539,BaH6WO6,1.7857142857142858,1.3190132366156708
InvDesFlow-AL-DPO,AgSe_relaxed.cif,-0.0010453761,-0.3038784952637168,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSe_relaxed.cif,0.005150035,AgSe,6.0,0.0
InvDesFlow-AL-DPO,Ba3NaCd2_relaxed.cif,-0.0018729717,-6.829202087911557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3NaCd2_relaxed.cif,-0.22118375,Ba3NaCd2,7.333333333333333,2.748737083745107
InvDesFlow-AL-DPO,Ba2In3Pb2_relaxed.cif,0.0003547743,-6.739269631684126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2In3Pb2_relaxed.cif,-0.42787343,Ba2In3Pb2,5.142857142857143,2.641891715558133
InvDesFlow-AL-DPO,AlCdIr2_relaxed.cif,-0.00038651004,-1.5194902029290002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCdIr2_relaxed.cif,-0.4367227,AlCdIr2,7.0,3.3166247903554
InvDesFlow-AL-DPO,Ca2MgGa_relaxed.cif,8.7920576e-05,-1.0171814989527393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MgGa_relaxed.cif,-0.2754095,Ca2MgGa,9.0,1.7320508075688772
InvDesFlow-AL-DPO,BaVTe3_relaxed.cif,0.0009150952,-0.1156758142100018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaVTe3_relaxed.cif,-1.0708221,BaVTe3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Al3Cr(FeRh)8_relaxed.cif,-0.00025146455,-0.0256818257552008,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Cr(FeRh)8_relaxed.cif,-0.322404,Al3Cr(FeRh)8,8.8,1.0770329614269007
InvDesFlow-AL-DPO,Ag7HgAu8_relaxed.cif,0.00036192313,-5.772474409470145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag7HgAu8_relaxed.cif,-0.022255495,Ag7HgAu8,12.0,0.0
InvDesFlow-AL-DPO,Ca3InAu_relaxed.cif,-0.0012647919,-0.7616626764838413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3InAu_relaxed.cif,-0.5486493,Ca3InAu,5.5,2.1563858652847827
InvDesFlow-AL-DPO,BaCdInSn3_relaxed.cif,0.0016769245,-0.4803082504787896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdInSn3_relaxed.cif,-0.32808232,BaCdInSn3,6.333333333333333,2.494438257849294
InvDesFlow-AL-DPO,Ba2Y(FeO3)2_relaxed.cif,0.99726975,-1.6872272095104058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Y(FeO3)2_relaxed.cif,-2.6130586,Ba2Y(FeO3)2,2.727272727272727,2.1358800226310417
InvDesFlow-AL-DPO,Ba4Na2NiTe8_relaxed.cif,0.9979181,-0.1600590960761735,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Na2NiTe8_relaxed.cif,-1.3602784,Ba4Na2NiTe8,4.0,2.449489742783178
InvDesFlow-AL-DPO,AlRu_relaxed.cif,-0.00069671497,-4.3034036415724265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlRu_relaxed.cif,-0.6872883,AlRu,8.0,0.0
InvDesFlow-AL-DPO,AlGa2Au5_relaxed.cif,0.00021034107,-0.5057730624268475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa2Au5_relaxed.cif,-0.22678432,AlGa2Au5,7.0,2.1213203435596424
InvDesFlow-AL-DPO,BeNi5_relaxed.cif,-0.0004835911,-1.185950032442755e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNi5_relaxed.cif,-0.07932206,BeNi5,12.0,0.0
InvDesFlow-AL-DPO,BaAsAu_relaxed.cif,0.00085830316,-8.96913277708478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAsAu_relaxed.cif,-0.8946843,BaAsAu,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ba2HgCl_relaxed.cif,-0.000784982,-2.000970025310929,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2HgCl_relaxed.cif,-1.4782503,Ba2HgCl,6.0,0.0
InvDesFlow-AL-DPO,AuSe4Br3_relaxed.cif,0.9975982,-0.1177900077818952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuSe4Br3_relaxed.cif,-0.5163077,AuSe4Br3,1.5,1.0
InvDesFlow-AL-DPO,AuBr3_relaxed.cif,0.010769367,-0.3974099150108892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuBr3_relaxed.cif,-0.53997,AuBr3,2.1875,1.1301963325015703
InvDesFlow-AL-DPO,Al2HgPbI8_relaxed.cif,1.0014004,-8.07007248857781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2HgPbI8_relaxed.cif,-0.9191413,Al2HgPbI8,2.8333333333333335,3.210226714043037
InvDesFlow-AL-DPO,AlZn2Cr_relaxed.cif,-0.00088818,-0.9853550275423776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn2Cr_relaxed.cif,-0.012596995,AlZn2Cr,12.0,0.0
InvDesFlow-AL-DPO,AlCu8Ni_relaxed.cif,0.0003624186,-8.085319530775037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCu8Ni_relaxed.cif,-0.08908856,AlCu8Ni,12.0,0.0
InvDesFlow-AL-DPO,Ba2CaCdF8_relaxed.cif,0.9991697,-3.6415338937915305,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CaCdF8_relaxed.cif,-3.7092745,Ba2CaCdF8,6.0,1.4142135623730951
InvDesFlow-AL-DPO,AlGa3(CoNi)3_relaxed.cif,-0.0014830157,-1.2925444178776474e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa3(CoNi)3_relaxed.cif,-0.33401918,AlGa3(CoNi)3,11.3,1.004987562112089
InvDesFlow-AL-DPO,Ba2ErSnSe5_relaxed.cif,0.99987316,-3.661650559967786,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ErSnSe5_relaxed.cif,-1.764857,Ba2ErSnSe5,3.5555555555555554,2.2662308949301266
InvDesFlow-AL-DPO,Ba3PrIr2O9_relaxed.cif,-0.0009303354,-2.319301196035112,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3PrIr2O9_relaxed.cif,-2.4433262,Ba3PrIr2O9,4.4,4.223742416388575
InvDesFlow-AL-DPO,Ba2PtAu2_relaxed.cif,-1.7281622e-05,-7.349784637165578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2PtAu2_relaxed.cif,-0.767115,Ba2PtAu2,6.0,2.6832815729997477
InvDesFlow-AL-DPO,Ca3DyTl4_relaxed.cif,-0.0020285845,-9.734783860005288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3DyTl4_relaxed.cif,-0.38717037,Ca3DyTl4,8.0,0.0
InvDesFlow-AL-DPO,Al3Ga3Ag5_relaxed.cif,-0.0003269948,-0.2732119547565659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Ga3Ag5_relaxed.cif,-0.034277633,Al3Ga3Ag5,7.181818181818182,3.0989200998289657
InvDesFlow-AL-DPO,BaTmAgPt2_relaxed.cif,-0.00091385096,-0.026098028721604,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTmAgPt2_relaxed.cif,-0.8300588,BaTmAgPt2,6.8,1.469693845669907
InvDesFlow-AL-DPO,BeSe4F15_relaxed.cif,1.0006825,-1.0238231681542256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeSe4F15_relaxed.cif,-2.2123766,BeSe4F15,1.4,0.8602325267042626
InvDesFlow-AL-DPO,BaNa2La3F12_relaxed.cif,1.00086,-0.1094118276866035,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2La3F12_relaxed.cif,-4.1169558,BaNa2La3F12,4.388888888888889,2.1118419787498013
InvDesFlow-AL-DPO,Al12HPdRh2_relaxed.cif,1.2502074e-05,-0.0539283183191515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al12HPdRh2_relaxed.cif,-0.45379528,Al12HPdRh2,3.9375,2.4358969087381346
InvDesFlow-AL-DPO,Be5Ir(RuPt)2_relaxed.cif,-0.0010227263,-2.229955655441789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be5Ir(RuPt)2_relaxed.cif,-0.56605065,Be5Ir(RuPt)2,8.0,0.0
InvDesFlow-AL-DPO,Ca3As2Pb_relaxed.cif,1.0046222,-0.1748112244511197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3As2Pb_relaxed.cif,-0.9862524,Ca3As2Pb,4.333333333333333,1.3743685418725535
InvDesFlow-AL-DPO,Ca3AsS2_relaxed.cif,1.0011233,-2.697241297583966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3AsS2_relaxed.cif,-1.9816619,Ca3AsS2,6.0,0.0
InvDesFlow-AL-DPO,Ca2Tb2YScAs6_relaxed.cif,0.00019645691,-7.227887680533978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tb2YScAs6_relaxed.cif,-1.400958,Ca2Tb2YScAs6,6.0,0.0
InvDesFlow-AL-DPO,BaLi4Mn3O9F_relaxed.cif,0.99890065,-0.0878150019509202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi4Mn3O9F_relaxed.cif,-2.221006,BaLi4Mn3O9F,3.5,1.3017082793177757
InvDesFlow-AL-DPO,Al2TlCl7_relaxed.cif,1.0005525,-0.588664639214548,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2TlCl7_relaxed.cif,-1.9099481,Al2TlCl7,2.2,1.7204650534085253
InvDesFlow-AL-DPO,Ca3P2Rh3_relaxed.cif,-0.0020200685,-1.186037614586121e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3P2Rh3_relaxed.cif,-0.9194957,Ca3P2Rh3,4.25,5.2141634036535525
InvDesFlow-AL-DPO,BaHoTe2_relaxed.cif,0.9994823,-1.0656212728525537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHoTe2_relaxed.cif,-1.6972889,BaHoTe2,4.5,1.5
InvDesFlow-AL-DPO,Ca4LaYHoMg_relaxed.cif,-0.0012207665,-0.0205534653727894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4LaYHoMg_relaxed.cif,0.018905029,Ca4LaYHoMg,11.125,0.9270248108869579
InvDesFlow-AL-DPO,Ca2Al2Hg3_relaxed.cif,-6.712973e-06,-4.660299396999479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al2Hg3_relaxed.cif,-0.3597483,Ca2Al2Hg3,6.0,3.927922024247863
InvDesFlow-AL-DPO,BaSrBH9_relaxed.cif,0.99869335,-0.0835221014773073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrBH9_relaxed.cif,-0.5488164,BaSrBH9,2.5,2.4324199198877374
InvDesFlow-AL-DPO,BaMgCu2_relaxed.cif,-0.0012483113,-8.783394893500833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMgCu2_relaxed.cif,-0.10363008,BaMgCu2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,BaHo(PPt)2_relaxed.cif,-0.00013395026,-5.6794755966395154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHo(PPt)2_relaxed.cif,-1.2432604,BaHo(PPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,C3IF12_relaxed.cif,1.001091,-1.845354600522036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/C3IF12_relaxed.cif,-1.9319764,C3IF12,1.5,1.0606601717798212
InvDesFlow-AL-DPO,BaZn(InAu2)2_relaxed.cif,0.00028163567,-0.1815181274680475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn(InAu2)2_relaxed.cif,-0.4059503,BaZn(InAu2)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,BaCePr2Co_relaxed.cif,-0.0012023896,-1.559940477255749,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCePr2Co_relaxed.cif,-0.030351877,BaCePr2Co,3.6,3.2000000000000006
InvDesFlow-AL-DPO,BaCa(TlIn)2_relaxed.cif,-0.001145862,-5.417488009351503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa(TlIn)2_relaxed.cif,-0.3904631,BaCa(TlIn)2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,BaLiErS3_relaxed.cif,1.0008489,-0.1305833058519377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiErS3_relaxed.cif,-2.189721,BaLiErS3,3.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,Ca4Y3TmS8_relaxed.cif,0.99898744,-1.412560899197407e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Y3TmS8_relaxed.cif,-2.3370852,Ca4Y3TmS8,6.0,0.0
InvDesFlow-AL-DPO,Ca3TlH_relaxed.cif,-0.0026688725,-0.3656670231055065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3TlH_relaxed.cif,-0.39695323,Ca3TlH,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2Na7Ca_relaxed.cif,0.99359524,-7.321684524783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Na7Ca_relaxed.cif,0.0014934242,Ba2Na7Ca,8.8,4.308131845707603
InvDesFlow-AL-DPO,BaSr2CaPt_relaxed.cif,-0.0013699047,-9.574826106238437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2CaPt_relaxed.cif,-0.50317585,BaSr2CaPt,4.8,3.919183588453085
InvDesFlow-AL-DPO,Au7I9_relaxed.cif,0.99882483,-0.0173856434478527,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Au7I9_relaxed.cif,-0.2434533,Au7I9,2.25,0.6614378277661477
InvDesFlow-AL-DPO,BaIn2HgF10_relaxed.cif,1.0024306,-0.6805474940407866,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn2HgF10_relaxed.cif,-2.8663814,BaIn2HgF10,2.7142857142857144,2.1189138534559038
InvDesFlow-AL-DPO,BaScFeS3_relaxed.cif,0.00034655258,-1.0302310595506757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaScFeS3_relaxed.cif,-1.8212842,BaScFeS3,3.6666666666666665,2.6246692913372707
InvDesFlow-AL-DPO,Ca2Fe2As2H_relaxed.cif,-0.0007535964,-5.516433765383217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Fe2As2H_relaxed.cif,-0.5846755,Ca2Fe2As2H,2.2857142857142856,0.880630571852711
InvDesFlow-AL-DPO,BaPd5Au3_relaxed.cif,0.00024313852,-4.631599786454273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaPd5Au3_relaxed.cif,-0.2845407,BaPd5Au3,6.722222222222222,1.0957268290731124
InvDesFlow-AL-DPO,BaCdPd5_relaxed.cif,0.00017670542,-0.0290134674370947,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdPd5_relaxed.cif,-0.43202138,BaCdPd5,9.142857142857142,1.456862718169367
InvDesFlow-AL-DPO,Be4InIr_relaxed.cif,-0.00063148886,-1.2215677626076868e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be4InIr_relaxed.cif,-0.2659917,Be4InIr,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Ba(LiSn2)2_relaxed.cif,0.0018217191,-1.2698784728527217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(LiSn2)2_relaxed.cif,-0.45291623,Ba(LiSn2)2,5.714285714285714,1.4846149779161806
InvDesFlow-AL-DPO,Al2Ga3Ag_relaxed.cif,-0.0007929206,-0.4079257145933361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Ga3Ag_relaxed.cif,-0.026540413,Al2Ga3Ag,12.0,0.0
InvDesFlow-AL-DPO,Ba2ZnAg_relaxed.cif,-0.0013401955,-0.0208644494469212,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnAg_relaxed.cif,-0.2389569,Ba2ZnAg,4.25,2.277608394786075
InvDesFlow-AL-DPO,Ba3Cd2(Hg2Au)2_relaxed.cif,3.3352524e-05,-0.516217895338489,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Cd2(Hg2Au)2_relaxed.cif,-0.5313606,Ba3Cd2(Hg2Au)2,4.7272727272727275,2.5258989071726914
InvDesFlow-AL-DPO,BaZn(CdAu2)2_relaxed.cif,0.00013144314,-0.9226491306836428,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn(CdAu2)2_relaxed.cif,-0.38168246,BaZn(CdAu2)2,6.25,2.436698586202241
InvDesFlow-AL-DPO,BaSrSnH7O10_relaxed.cif,0.9987581,-1.005754893115968,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrSnH7O10_relaxed.cif,-1.753284,BaSrSnH7O10,2.05,2.3339880033967613
InvDesFlow-AL-DPO,BeCdRh2_relaxed.cif,-0.0006065741,-9.457926426041568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCdRh2_relaxed.cif,-0.36047667,BeCdRh2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Ba2SrCaHg2_relaxed.cif,1.0022068,-1.0177848131695086,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SrCaHg2_relaxed.cif,-0.35031632,Ba2SrCaHg2,4.333333333333333,1.1055415967851332
InvDesFlow-AL-DPO,BaLuH9O7_relaxed.cif,0.99859345,-0.385882210794256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLuH9O7_relaxed.cif,-1.9415437,BaLuH9O7,1.6111111111111112,1.4196591487978485
InvDesFlow-AL-DPO,Ca2Pt2Pb3_relaxed.cif,-0.00044834614,-2.668326376411965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Pt2Pb3_relaxed.cif,-0.6099733,Ca2Pt2Pb3,3.7142857142857144,1.4846149779161804
InvDesFlow-AL-DPO,BaNaLi4_relaxed.cif,-0.0030567385,-2.7726565080565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaLi4_relaxed.cif,0.011170015,BaNaLi4,6.0,3.0550504633038935
InvDesFlow-AL-DPO,Ba2MgHg_relaxed.cif,-0.001391992,-0.030146276721403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MgHg_relaxed.cif,-0.2984122,Ba2MgHg,5.5,3.570714214271425
InvDesFlow-AL-DPO,Ba2Cd3F13_relaxed.cif,1.0006338,-0.0661467019795618,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cd3F13_relaxed.cif,-2.7097795,Ba2Cd3F13,2.9444444444444446,2.414590423566748
InvDesFlow-AL-DPO,Ca2Zn3_relaxed.cif,-0.001571916,-1.2592386368959365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Zn3_relaxed.cif,-0.284402,Ca2Zn3,5.6,1.9595917942265424
InvDesFlow-AL-DPO,BaLi2Cd4Ag_relaxed.cif,-0.0027805716,-4.546558978028214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2Cd4Ag_relaxed.cif,-0.2665956,BaLi2Cd4Ag,6.25,1.3919410907075054
InvDesFlow-AL-DPO,BaSrInSn_relaxed.cif,0.00033589825,-0.104477919811701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrInSn_relaxed.cif,-0.54877824,BaSrInSn,4.5,2.5
InvDesFlow-AL-DPO,Ca4Nd_relaxed.cif,-0.0019635856,-1.260074335743685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Nd_relaxed.cif,0.029122666,Ca4Nd,12.0,0.0
InvDesFlow-AL-DPO,Ba2LaAsO6_relaxed.cif,1.0008337,-2.754045617803725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LaAsO6_relaxed.cif,-2.9518692,Ba2LaAsO6,4.2,4.354308211415448
InvDesFlow-AL-DPO,AgI4_relaxed.cif,0.9984746,-0.6397627684656956,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgI4_relaxed.cif,-0.42459938,AgI4,2.0,1.0954451150103321
InvDesFlow-AL-DPO,AlFe_relaxed.cif,7.388741e-05,-4.077774671786348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFe_relaxed.cif,-0.3145938,AlFe,8.5,0.5
InvDesFlow-AL-DPO,Bi3Pb5_relaxed.cif,2.7634203e-05,-0.1238370473622587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi3Pb5_relaxed.cif,-0.024207681,Bi3Pb5,8.1875,1.3331705629813464
InvDesFlow-AL-DPO,Bi2PbS4_relaxed.cif,0.99807477,-0.2377661741087124,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi2PbS4_relaxed.cif,-0.66582143,Bi2PbS4,3.142857142857143,1.6413036132965795
InvDesFlow-AL-DPO,Ba6NaPdAu_relaxed.cif,-0.00032938272,-6.824237093330811e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6NaPdAu_relaxed.cif,-0.36664832,Ba6NaPdAu,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Ca2Zr(TlSe2)3_relaxed.cif,0.998258,-6.086532035026626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Zr(TlSe2)3_relaxed.cif,-1.3906361,Ca2Zr(TlSe2)3,4.5,1.5
InvDesFlow-AL-DPO,Ca2Al4OF13_relaxed.cif,1.003335,-0.2044643581172479,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al4OF13_relaxed.cif,-3.8742282,Ca2Al4OF13,2.2,1.3638181696985854
InvDesFlow-AL-DPO,Ba2LiAg6S_relaxed.cif,-0.0008755997,-0.7118568610083379,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiAg6S_relaxed.cif,-0.5144031,Ba2LiAg6S,4.3,1.4866068747318506
InvDesFlow-AL-DPO,Al3Hg2Cl11_relaxed.cif,1.0017962,-0.1694555602162052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Hg2Cl11_relaxed.cif,-1.7332776,Al3Hg2Cl11,1.9375,1.2975337182516684
InvDesFlow-AL-DPO,AsPtRh_relaxed.cif,7.2196126e-05,-0.1211502423317535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPtRh_relaxed.cif,-0.34395725,AsPtRh,4.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,AlZn2Pd5_relaxed.cif,0.0011218525,-1.1062838216237292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn2Pd5_relaxed.cif,-0.5934997,AlZn2Pd5,12.0,0.0
InvDesFlow-AL-DPO,Ca2Ga2Co2H_relaxed.cif,-0.0008624494,-1.8000066646107955,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ga2Co2H_relaxed.cif,-0.36479974,Ca2Ga2Co2H,2.0,1.3093073414159542
InvDesFlow-AL-DPO,BPd12C5_relaxed.cif,-0.00023982674,-1.66237439868929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BPd12C5_relaxed.cif,0.36997268,BPd12C5,2.7222222222222223,1.5918387535438228
InvDesFlow-AL-DPO,BaSnHg2_relaxed.cif,0.00072337687,-0.5994033664662249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSnHg2_relaxed.cif,-0.4631266,BaSnHg2,6.5,4.387482193696061
InvDesFlow-AL-DPO,Ba7Cd4Au_relaxed.cif,-0.0022992194,-0.9121061359039828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba7Cd4Au_relaxed.cif,-0.35374773,Ba7Cd4Au,3.9166666666666665,1.3202482931462383
InvDesFlow-AL-DPO,AgSe9_relaxed.cif,0.0013672672,-0.3353866790430697,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSe9_relaxed.cif,-0.3741513,AgSe9,2.0,0.7745966692414834
InvDesFlow-AL-DPO,Ca4Si2N_relaxed.cif,0.00034068897,-1.3156569676114241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Si2N_relaxed.cif,-0.6795409,Ca4Si2N,3.142857142857143,1.958758457257441
InvDesFlow-AL-DPO,BaNaIn2_relaxed.cif,-0.00043532252,-0.6921279819451197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaIn2_relaxed.cif,-0.11185321,BaNaIn2,8.0,0.0
InvDesFlow-AL-DPO,AlPdAu13_relaxed.cif,0.001243908,-6.606698597075013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlPdAu13_relaxed.cif,-0.0918903,AlPdAu13,11.266666666666667,1.948218559493661
InvDesFlow-AL-DPO,Al(Ag4Hg)2_relaxed.cif,0.00018952042,-7.424900080809135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al(Ag4Hg)2_relaxed.cif,0.021090448,Al(Ag4Hg)2,12.0,0.0
InvDesFlow-AL-DPO,BaCa2AlN_relaxed.cif,-0.002339147,-0.8999450990073657,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa2AlN_relaxed.cif,-0.5972482,BaCa2AlN,4.4,3.8781438859330635
InvDesFlow-AL-DPO,Al(GaAu4)2_relaxed.cif,0.00061180815,-0.2436387180132642,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al(GaAu4)2_relaxed.cif,-0.17655852,Al(GaAu4)2,7.636363636363637,2.384523099746182
InvDesFlow-AL-DPO,BaCd9AgSn_relaxed.cif,-0.0015133098,-0.0236592431777308,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd9AgSn_relaxed.cif,-0.16814007,BaCd9AgSn,7.666666666666667,1.7950549357115015
InvDesFlow-AL-DPO,Ag2HgTe2S7_relaxed.cif,0.9988605,-0.0451409086762769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2HgTe2S7_relaxed.cif,-0.405034,Ag2HgTe2S7,2.6666666666666665,0.74535599249993
InvDesFlow-AL-DPO,Ba2ZnSbTe_relaxed.cif,1.0001066,-0.0154031706722645,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnSbTe_relaxed.cif,-1.2546433,Ba2ZnSbTe,5.4,2.244994432064365
InvDesFlow-AL-DPO,AlFe9Ru4_relaxed.cif,-2.6483089e-05,-0.0163356932458148,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFe9Ru4_relaxed.cif,-0.09529681,AlFe9Ru4,8.0,0.0
InvDesFlow-AL-DPO,BeIn5Hg12_relaxed.cif,-0.0018575899,-0.1313968649437831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeIn5Hg12_relaxed.cif,-8.761883e-06,BeIn5Hg12,4.444444444444445,2.543449587168799
InvDesFlow-AL-DPO,AgHgCl3_relaxed.cif,1.0014393,-0.2865427950465939,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHgCl3_relaxed.cif,-0.8526814,AgHgCl3,2.2,0.8717797887081347
InvDesFlow-AL-DPO,Ag6Pt_relaxed.cif,-0.0013506934,-7.06777280836151e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag6Pt_relaxed.cif,0.0101237595,Ag6Pt,12.0,0.0
InvDesFlow-AL-DPO,BaAgBiSb_relaxed.cif,0.00073868036,-7.497032881496076e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAgBiSb_relaxed.cif,-0.5833427,BaAgBiSb,6.25,3.960744879438715
InvDesFlow-AL-DPO,BaBeNi_relaxed.cif,-0.0013211183,-0.0239488262612952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaBeNi_relaxed.cif,-0.14143896,BaBeNi,4.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Ba2GaSnBr_relaxed.cif,0.0007190034,-0.0510983987532606,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2GaSnBr_relaxed.cif,-1.2013806,Ba2GaSnBr,4.8,1.469693845669907
InvDesFlow-AL-DPO,AlAg9Pd2_relaxed.cif,0.00082889944,-7.41902342609845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAg9Pd2_relaxed.cif,-0.10238768,AlAg9Pd2,10.25,3.031088913245535
InvDesFlow-AL-DPO,Ba2AgAs_relaxed.cif,-0.00011307001,-1.3678038076828587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2AgAs_relaxed.cif,-0.79091036,Ba2AgAs,4.5,1.5
InvDesFlow-AL-DPO,BaCe2Tl3(BO6)2_relaxed.cif,1.0005707,-0.9158633431843634,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCe2Tl3(BO6)2_relaxed.cif,-2.5352886,BaCe2Tl3(BO6)2,2.75,1.5124483462254175
InvDesFlow-AL-DPO,Ba2TlHg3_relaxed.cif,-0.0008612424,-6.882716725862434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2TlHg3_relaxed.cif,-0.46644482,Ba2TlHg3,7.333333333333333,4.068851871911234
InvDesFlow-AL-DPO,Ca4YTe5_relaxed.cif,0.99937963,-9.516510439538725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4YTe5_relaxed.cif,-1.6427218,Ca4YTe5,6.0,0.0
InvDesFlow-AL-DPO,AlGa8_relaxed.cif,-0.00086186454,-0.1739509331583822,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa8_relaxed.cif,0.10522762,AlGa8,12.0,0.0
InvDesFlow-AL-DPO,Ba2NaAgBr5_relaxed.cif,0.999102,-0.3584822516639659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NaAgBr5_relaxed.cif,-1.9202696,Ba2NaAgBr5,3.7777777777777777,2.7397395568751004
InvDesFlow-AL-DPO,Ca2H5Rh2_relaxed.cif,-0.0011698082,-1.9584454039467939e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2H5Rh2_relaxed.cif,-0.60488343,Ca2H5Rh2,2.4444444444444446,1.4229164972072998
InvDesFlow-AL-DPO,Ba2IrRh_relaxed.cif,0.00015547499,-0.1396630899751358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2IrRh_relaxed.cif,-0.23017025,Ba2IrRh,4.5,1.5
InvDesFlow-AL-DPO,Al2SiPt_relaxed.cif,0.00043305382,-0.4344445511779362,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2SiPt_relaxed.cif,-0.6222366,Al2SiPt,4.0,1.7320508075688772
InvDesFlow-AL-DPO,BaCaHgPb_relaxed.cif,0.99570334,-3.558457692316468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaHgPb_relaxed.cif,-0.5815087,BaCaHgPb,8.0,0.0
InvDesFlow-AL-DPO,AgP2_relaxed.cif,0.003085833,-5.225374156390917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgP2_relaxed.cif,-0.044886976,AgP2,2.6666666666666665,0.9428090415820635
InvDesFlow-AL-DPO,BaYb2MnN4_relaxed.cif,0.0015830919,-0.1165599210460021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaYb2MnN4_relaxed.cif,-0.8926647,BaYb2MnN4,2.625,1.8666480653835098
InvDesFlow-AL-DPO,AlV(NiOs)2_relaxed.cif,-0.00088490173,-1.4849229500852952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlV(NiOs)2_relaxed.cif,-0.31952113,AlV(NiOs)2,8.833333333333334,0.3726779962499649
InvDesFlow-AL-DPO,BaMnH7SN2O3_relaxed.cif,1.0001332,-0.5254053121196317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMnH7SN2O3_relaxed.cif,-1.1815798,BaMnH7SN2O3,1.6,0.9521904571390466
InvDesFlow-AL-DPO,Ca2GeSb2_relaxed.cif,0.020363733,-0.4528681644787126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2GeSb2_relaxed.cif,-0.765406,Ca2GeSb2,3.4,1.624807680927192
InvDesFlow-AL-DPO,Be4PdRh_relaxed.cif,-0.0025359616,5.3502365265447134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be4PdRh_relaxed.cif,-0.44285688,Be4PdRh,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Ba(Mg3Sn)2_relaxed.cif,0.00018111989,-1.0529894441974588e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(Mg3Sn)2_relaxed.cif,-0.24882622,Ba(Mg3Sn)2,7.333333333333333,2.6246692913372702
InvDesFlow-AL-DPO,Ba3Tl7Cd8_relaxed.cif,-0.0028072335,-0.5192647651137436,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Tl7Cd8_relaxed.cif,-0.23529787,Ba3Tl7Cd8,5.888888888888889,2.922876986214646
InvDesFlow-AL-DPO,Be5Cu_relaxed.cif,-0.0018955171,-2.717638891554539e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be5Cu_relaxed.cif,-0.03388846,Be5Cu,12.0,0.0
InvDesFlow-AL-DPO,BaSr4Ca3Au2_relaxed.cif,-0.0005143881,-4.515302171711548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr4Ca3Au2_relaxed.cif,-0.3854161,BaSr4Ca3Au2,2.4,1.8547236990991407
InvDesFlow-AL-DPO,Ba2ReO5_relaxed.cif,0.9972873,-1.228344146117923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ReO5_relaxed.cif,-2.762615,Ba2ReO5,2.3125,1.8614090764794289
InvDesFlow-AL-DPO,B7O13_relaxed.cif,0.99998033,-0.9048937137220704,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B7O13_relaxed.cif,-2.081226,B7O13,2.1,0.8306623862918076
InvDesFlow-AL-DPO,Ca5SnAu4_relaxed.cif,-0.00047233328,-7.492233015458476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5SnAu4_relaxed.cif,-0.8223381,Ca5SnAu4,8.4,1.2
InvDesFlow-AL-DPO,BWICl7_relaxed.cif,0.999297,-0.4700824716848366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BWICl7_relaxed.cif,-1.347532,BWICl7,1.5,1.02469507659596
InvDesFlow-AL-DPO,Al3V_relaxed.cif,0.00010818243,-1.206926283424625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3V_relaxed.cif,-0.26515603,Al3V,12.0,0.0
InvDesFlow-AL-DPO,BaNaSr9_relaxed.cif,-0.0016730353,-8.805364595404968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaSr9_relaxed.cif,-0.026022777,BaNaSr9,7.636363636363637,2.8690425160108184
InvDesFlow-AL-DPO,Ca3GeBr4_relaxed.cif,0.9962827,-2.318681527065741,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3GeBr4_relaxed.cif,-1.9716887,Ca3GeBr4,4.5,1.5
InvDesFlow-AL-DPO,BaCeBr6_relaxed.cif,0.99972284,-0.0721873733055091,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCeBr6_relaxed.cif,-2.1405427,BaCeBr6,2.25,2.165063509461097
InvDesFlow-AL-DPO,BeAl2CuAu9_relaxed.cif,0.0011568107,-0.0096622135851998,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeAl2CuAu9_relaxed.cif,-0.19176017,BeAl2CuAu9,4.615384615384615,2.617646081103624
InvDesFlow-AL-DPO,Ba(PtPb)2_relaxed.cif,-0.00077808276,-0.8522809059877383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(PtPb)2_relaxed.cif,-0.48444343,Ba(PtPb)2,7.0,5.019960159204453
InvDesFlow-AL-DPO,AlCuRh2_relaxed.cif,0.00014443696,-0.1862226175842546,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCuRh2_relaxed.cif,-0.5289916,AlCuRh2,8.5,0.8660254037844386
InvDesFlow-AL-DPO,Be9CrMo2_relaxed.cif,-0.0005732402,8.403127637110951e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be9CrMo2_relaxed.cif,-0.19852549,Be9CrMo2,9.0,4.123105625617661
InvDesFlow-AL-DPO,BaGa3Rh2_relaxed.cif,-0.0009194538,-9.756834946892257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGa3Rh2_relaxed.cif,-0.66477835,BaGa3Rh2,5.833333333333333,0.6871842709362768
InvDesFlow-AL-DPO,Ba(InGa)2_relaxed.cif,-0.0015000403,-6.732962481182399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(InGa)2_relaxed.cif,-0.38701856,Ba(InGa)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ca2CuSe4_relaxed.cif,-0.00010355562,2.7126486784730293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CuSe4_relaxed.cif,-1.0864782,Ca2CuSe4,3.4285714285714284,3.063944369932459
InvDesFlow-AL-DPO,Ba5Na2TlBi2_relaxed.cif,-0.00064340234,-0.0259138111302351,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5Na2TlBi2_relaxed.cif,-0.5034294,Ba5Na2TlBi2,3.6,2.4979991993593593
InvDesFlow-AL-DPO,BeNbZn_relaxed.cif,0.0003187321,-3.0796269019454448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNbZn_relaxed.cif,-0.1761681,BeNbZn,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ca3Pr(SmTe3)2_relaxed.cif,1.0081134,-7.298125116410425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Pr(SmTe3)2_relaxed.cif,-1.6633192,Ca3Pr(SmTe3)2,6.0,0.0
InvDesFlow-AL-DPO,Ca3Si2Hg4HPb2_relaxed.cif,-0.0003585443,-0.0214860559613032,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Si2Hg4HPb2_relaxed.cif,-0.33376533,Ca3Si2Hg4HPb2,3.75,2.6180463454008347
InvDesFlow-AL-DPO,Ba3(PbAu)4_relaxed.cif,-0.0010762438,-0.5599866576611637,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3(PbAu)4_relaxed.cif,-0.5956902,Ba3(PbAu)4,4.7272727272727275,2.5258989071726914
InvDesFlow-AL-DPO,Ba2Co3P4_relaxed.cif,-0.000834547,-0.3328354570222156,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Co3P4_relaxed.cif,-0.8060398,Ba2Co3P4,4.888888888888889,1.9688939051854832
InvDesFlow-AL-DPO,BH2_relaxed.cif,3.91528e-05,-20.10606846618467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BH2_relaxed.cif,0.42258963,BH2,1.3333333333333333,0.47140452079103173
InvDesFlow-AL-DPO,AgPdAu2_relaxed.cif,-0.00041397288,-9.219959114321157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPdAu2_relaxed.cif,-0.06163545,AgPdAu2,12.0,0.0
InvDesFlow-AL-DPO,BaNa3(AsH)2_relaxed.cif,1.000635,-0.0591426567602153,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa3(AsH)2_relaxed.cif,-0.6017968,BaNa3(AsH)2,3.625,2.341874249399399
InvDesFlow-AL-DPO,Ca2ZnAu2_relaxed.cif,-0.0023126937,-8.32049274275611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ZnAu2_relaxed.cif,-0.7075392,Ca2ZnAu2,5.4,3.0724582991474434
InvDesFlow-AL-DPO,Ba3Na5TlGa_relaxed.cif,-0.0019560494,-5.161164950996817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Na5TlGa_relaxed.cif,-0.11999591,Ba3Na5TlGa,3.2,1.7776388834631178
InvDesFlow-AL-DPO,Al5Ga3_relaxed.cif,5.2247196e-05,-0.8600691735410722,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Ga3_relaxed.cif,-0.05654995,Al5Ga3,9.1875,0.8816709987291178
InvDesFlow-AL-DPO,Ba2NaPtO2_relaxed.cif,0.9999962,-0.232865582876618,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NaPtO2_relaxed.cif,-1.7317383,Ba2NaPtO2,2.0,1.0
InvDesFlow-AL-DPO,AgSnH11NO2_relaxed.cif,0.9992397,-0.1513608208354236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSnH11NO2_relaxed.cif,-0.67609835,AgSnH11NO2,1.4375,0.8637671850678283
InvDesFlow-AL-DPO,AsH3BrO8F_relaxed.cif,0.999864,-0.6880108023439631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsH3BrO8F_relaxed.cif,-0.98890305,AsH3BrO8F,1.5,1.0522085616183026
InvDesFlow-AL-DPO,BaLiCdAg_relaxed.cif,-0.0020085983,-0.57729433939549,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiCdAg_relaxed.cif,-0.2510582,BaLiCdAg,5.75,4.437059837324712
InvDesFlow-AL-DPO,AgHg5(MoO6)2_relaxed.cif,0.9965129,-0.1330397564486357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg5(MoO6)2_relaxed.cif,-1.1555545,AgHg5(MoO6)2,2.05,0.9733961166965892
InvDesFlow-AL-DPO,Ba3SrSn2O9_relaxed.cif,1.0001627,-1.898406503178763,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3SrSn2O9_relaxed.cif,-2.6352391,Ba3SrSn2O9,3.2666666666666666,2.542090128658349
InvDesFlow-AL-DPO,AlZnSiPtRh2_relaxed.cif,-0.0007768795,-0.0445940197804396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnSiPtRh2_relaxed.cif,-0.7655903,AlZnSiPtRh2,6.833333333333333,1.2133516482134197
InvDesFlow-AL-DPO,AlSn7Pd4_relaxed.cif,0.0013083555,-0.8622208828267496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlSn7Pd4_relaxed.cif,-0.4643807,AlSn7Pd4,4.5,1.1902380714238083
InvDesFlow-AL-DPO,BaInBi_relaxed.cif,0.00040024146,-0.2255030820334938,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaInBi_relaxed.cif,-0.617394,BaInBi,4.0,2.8284271247461903
InvDesFlow-AL-DPO,BaSr4La2NdS8_relaxed.cif,0.008353204,-4.025546550924116e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr4La2NdS8_relaxed.cif,-2.3740113,BaSr4La2NdS8,6.0,0.0
InvDesFlow-AL-DPO,Ca(DyEr)4_relaxed.cif,-0.0012247935,-0.0009234996597057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(DyEr)4_relaxed.cif,0.025501028,Ca(DyEr)4,12.0,0.0
InvDesFlow-AL-DPO,Ba2NiRh_relaxed.cif,-0.0013415366,-5.6558319260189306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NiRh_relaxed.cif,-0.001864478,Ba2NiRh,4.5,1.5
InvDesFlow-AL-DPO,Ba3(Rh2Pb)2_relaxed.cif,-0.00069149584,-6.52996287227798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3(Rh2Pb)2_relaxed.cif,-0.34331003,Ba3(Rh2Pb)2,4.666666666666667,1.632993161855452
InvDesFlow-AL-DPO,BaReSi_relaxed.cif,0.00068613514,-2.453462823955776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaReSi_relaxed.cif,-0.31277475,BaReSi,4.0,0.0
InvDesFlow-AL-DPO,Ba2I3_relaxed.cif,0.9994185,-6.80658856122595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2I3_relaxed.cif,-1.6749073,Ba2I3,7.2,1.6
InvDesFlow-AL-DPO,Ba2Te13_relaxed.cif,0.9992143,-0.0575720908700219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Te13_relaxed.cif,-0.77427244,Ba2Te13,2.6,2.2449944320643653
InvDesFlow-AL-DPO,Ca5La3Te8_relaxed.cif,0.0015947223,-8.840557346177772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5La3Te8_relaxed.cif,-1.7778014,Ca5La3Te8,6.0,0.0
InvDesFlow-AL-DPO,BO2_relaxed.cif,1.0012081,-0.1270533889969794,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BO2_relaxed.cif,-2.1878324,BO2,2.6666666666666665,0.9428090415820635
InvDesFlow-AL-DPO,Ba2YNbO6_relaxed.cif,0.9991343,-2.495708062949345,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2YNbO6_relaxed.cif,-3.4343798,Ba2YNbO6,4.2,4.354308211415448
InvDesFlow-AL-DPO,BaCdO2_relaxed.cif,0.9971944,-1.863243702777505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdO2_relaxed.cif,-2.0699813,BaCdO2,2.5,2.0615528128088303
InvDesFlow-AL-DPO,BaGa4_relaxed.cif,-0.00045429543,-0.5673670376026805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGa4_relaxed.cif,-0.40885344,BaGa4,5.6,4.2708313008125245
InvDesFlow-AL-DPO,Ca2MgPt6_relaxed.cif,-0.0014778934,-7.855593495234073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MgPt6_relaxed.cif,-0.76509917,Ca2MgPt6,5.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Al2NiIr_relaxed.cif,3.7424266e-05,-1.1679770889115e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2NiIr_relaxed.cif,-0.8214606,Al2NiIr,8.0,0.0
InvDesFlow-AL-DPO,AlPbO3_relaxed.cif,0.99918497,-10.704682629241098,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlPbO3_relaxed.cif,-2.3830736,AlPbO3,3.0,1.7888543819998317
InvDesFlow-AL-DPO,BaSr(CdIn)2_relaxed.cif,-0.0015252791,-7.373102183747796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr(CdIn)2_relaxed.cif,-0.399993,BaSr(CdIn)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,BaDy(CdGa)2_relaxed.cif,-0.0008801967,-7.400966617570645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaDy(CdGa)2_relaxed.cif,-0.46177202,BaDy(CdGa)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,AlCu4Ni3_relaxed.cif,0.0001519844,-6.102540760979318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCu4Ni3_relaxed.cif,-0.17798918,AlCu4Ni3,12.0,0.0
InvDesFlow-AL-DPO,Ca2MgMnAsO7_relaxed.cif,0.9971529,-3.586342226695631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MgMnAsO7_relaxed.cif,-2.5655038,Ca2MgMnAsO7,2.5,1.5
InvDesFlow-AL-DPO,AlCuTeS_relaxed.cif,-0.0002957508,-2.004017983071121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCuTeS_relaxed.cif,-0.7146621,AlCuTeS,3.75,1.299038105676658
InvDesFlow-AL-DPO,Ba2NaIr_relaxed.cif,-0.00019035116,-6.394476032345206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NaIr_relaxed.cif,-0.013113722,Ba2NaIr,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Ba2LiHoTe5_relaxed.cif,0.9999038,-0.1007950807988899,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiHoTe5_relaxed.cif,-1.5730203,Ba2LiHoTe5,3.9444444444444446,2.391471472225654
InvDesFlow-AL-DPO,Be(TlBr2)3_relaxed.cif,0.99880016,-0.4699472735893131,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be(TlBr2)3_relaxed.cif,-1.231671,Be(TlBr2)3,2.0,1.2649110640673518
InvDesFlow-AL-DPO,BeB2(HRu)2_relaxed.cif,0.82377136,-2.6458646435951847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeB2(HRu)2_relaxed.cif,-0.29019913,BeB2(HRu)2,2.4285714285714284,2.2587697572631282
InvDesFlow-AL-DPO,BeCu2Ag_relaxed.cif,-8.6884946e-05,-1.2959388594822725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCu2Ag_relaxed.cif,0.020065397,BeCu2Ag,7.0,1.0
InvDesFlow-AL-DPO,Ba3LiGa13Sn_relaxed.cif,-0.0008973256,-0.0144283405860568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3LiGa13Sn_relaxed.cif,-0.37732232,Ba3LiGa13Sn,5.166666666666667,3.149073937948531
InvDesFlow-AL-DPO,Ca2CePd2_relaxed.cif,-0.002101928,-6.343380090237883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CePd2_relaxed.cif,-0.6385266,Ca2CePd2,3.8,1.32664991614216
InvDesFlow-AL-DPO,Ba2In2HgPb2_relaxed.cif,4.798919e-05,-6.465456728179307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2In2HgPb2_relaxed.cif,-0.42842737,Ba2In2HgPb2,4.857142857142857,2.6954231805876008
InvDesFlow-AL-DPO,Ca3Er3AgSe8_relaxed.cif,-0.0003028959,-1.115660402326052e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Er3AgSe8_relaxed.cif,-1.9597135,Ca3Er3AgSe8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Ba6GaAsSBr3_relaxed.cif,0.99939024,-9.844499676448088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6GaAsSBr3_relaxed.cif,-1.7513925,Ba6GaAsSBr3,5.833333333333333,0.372677996249965
InvDesFlow-AL-DPO,Al2CrNi_relaxed.cif,-0.00042013824,-1.373365633427825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2CrNi_relaxed.cif,-0.3385284,Al2CrNi,8.0,0.0
InvDesFlow-AL-DPO,Be2V2Cr_relaxed.cif,-0.0007054433,-0.0662100641109384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2V2Cr_relaxed.cif,-0.19629857,Be2V2Cr,3.6,2.2449944320643644
InvDesFlow-AL-DPO,BaNd(GePt)2_relaxed.cif,0.00013649091,-5.2525966352417626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNd(GePt)2_relaxed.cif,-0.9836395,BaNd(GePt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ca2Pr3Dy7_relaxed.cif,-0.00147295,-8.357627607385054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Pr3Dy7_relaxed.cif,0.028400466,Ca2Pr3Dy7,9.5,2.29128784747792
InvDesFlow-AL-DPO,Ca5MnCl12_relaxed.cif,1.0000614,-0.0854116028780178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5MnCl12_relaxed.cif,-2.5257359,Ca5MnCl12,3.4444444444444446,1.5355861067872503
InvDesFlow-AL-DPO,AlFePt4_relaxed.cif,-0.0013494678,-7.760640919223704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFePt4_relaxed.cif,-0.5211712,AlFePt4,7.0,1.632993161855452
InvDesFlow-AL-DPO,AlCdCu_relaxed.cif,-0.00020296499,-0.6936382969523018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCdCu_relaxed.cif,-0.07370162,AlCdCu,6.0,2.8284271247461903
InvDesFlow-AL-DPO,BaTlBr4_relaxed.cif,1.0008186,-0.4768336883911939,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTlBr4_relaxed.cif,-1.8408844,BaTlBr4,6.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,Ag2RuF4_relaxed.cif,0.0006072335,-1.97038817049916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2RuF4_relaxed.cif,-1.4975703,Ag2RuF4,2.857142857142857,1.355261854357877
InvDesFlow-AL-DPO,Ba2FeCuO6_relaxed.cif,0.0014408045,-1.412926014736489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2FeCuO6_relaxed.cif,-1.9696032,Ba2FeCuO6,4.0,4.0743097574926725
InvDesFlow-AL-DPO,BaCa2YS4_relaxed.cif,1.0010387,-9.395490409299037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa2YS4_relaxed.cif,-2.3555987,BaCa2YS4,5.25,0.82915619758885
InvDesFlow-AL-DPO,BeFeRu2_relaxed.cif,0.00011190027,-0.0691999543722083,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeFeRu2_relaxed.cif,-0.15379004,BeFeRu2,7.25,1.299038105676658
InvDesFlow-AL-DPO,BaH3C2(NO6)2_relaxed.cif,0.9973259,-0.7222180964999139,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH3C2(NO6)2_relaxed.cif,-1.3501728,BaH3C2(NO6)2,1.3,0.5567764362830021
InvDesFlow-AL-DPO,Al3AsBr2_relaxed.cif,0.9996636,-2.3349533403403435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3AsBr2_relaxed.cif,-0.47946757,Al3AsBr2,3.6666666666666665,1.49071198499986
InvDesFlow-AL-DPO,BaHgAsPd_relaxed.cif,0.0007934086,-0.4611299192884083,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHgAsPd_relaxed.cif,-0.737241,BaHgAsPd,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Bi4WO10_relaxed.cif,0.998484,-0.6074560515050389,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi4WO10_relaxed.cif,-1.7056338,Bi4WO10,2.7333333333333334,1.4817407180595246
InvDesFlow-AL-DPO,BaP3Pd4_relaxed.cif,0.00024954602,-8.434529623230841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaP3Pd4_relaxed.cif,-0.7026342,BaP3Pd4,6.0,4.0
InvDesFlow-AL-DPO,Ca2Ga2Ni_relaxed.cif,-0.0020779297,-1.1493739130522273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ga2Ni_relaxed.cif,-0.4876365,Ca2Ga2Ni,5.6,3.3823069050575527
InvDesFlow-AL-DPO,BaSrCa5Pb3O10_relaxed.cif,0.9972621,-0.208725594071101,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCa5Pb3O10_relaxed.cif,-2.6046393,BaSrCa5Pb3O10,3.45,0.9733961166965893
InvDesFlow-AL-DPO,Ba3Pt2_relaxed.cif,3.3423305e-05,-6.76678903398443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Pt2_relaxed.cif,-0.6883142,Ba3Pt2,4.8,0.9797958971132712
InvDesFlow-AL-DPO,BiPb19_relaxed.cif,-0.0015826598,-5.4124633608270223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiPb19_relaxed.cif,-0.038756624,BiPb19,12.0,0.0
InvDesFlow-AL-DPO,Ba4GaBi_relaxed.cif,-0.0014988407,-8.140311463730635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4GaBi_relaxed.cif,-0.54377383,Ba4GaBi,5.0,2.160246899469287
InvDesFlow-AL-DPO,Ba3Pr2IrO8_relaxed.cif,-0.0011161156,-0.7782034224758881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Pr2IrO8_relaxed.cif,-2.8409243,Ba3Pr2IrO8,2.857142857142857,1.8070158058105026
InvDesFlow-AL-DPO,BaSr(CaAs)2_relaxed.cif,0.9877837,-1.0341375742982025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr(CaAs)2_relaxed.cif,-0.99917173,BaSr(CaAs)2,4.666666666666667,1.4907119849998598
InvDesFlow-AL-DPO,Ba3Mg2(Cd2Ag)2_relaxed.cif,-0.0016056411,-0.563039361828129,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Mg2(Cd2Ag)2_relaxed.cif,-0.31484032,Ba3Mg2(Cd2Ag)2,5.2727272727272725,3.0178532132177875
InvDesFlow-AL-DPO,AgHg2I2Br_relaxed.cif,1.0002315,-0.1529843173314645,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHg2I2Br_relaxed.cif,-0.3832299,AgHg2I2Br,2.6666666666666665,1.1055415967851334
InvDesFlow-AL-DPO,Ag2HgF6_relaxed.cif,-0.0011023581,-1.1475313792903065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2HgF6_relaxed.cif,-1.479548,Ag2HgF6,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,Ba2Bi6IrPt_relaxed.cif,0.00046269596,-0.0247119102320926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Bi6IrPt_relaxed.cif,-0.49545547,Ba2Bi6IrPt,4.4,4.029888335921977
InvDesFlow-AL-DPO,AgAu6_relaxed.cif,0.0011876673,-5.139180943473221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgAu6_relaxed.cif,-0.016541839,AgAu6,11.142857142857142,0.34992710611188255
InvDesFlow-AL-DPO,Ba(GaHg)5_relaxed.cif,-0.0015627891,-0.4124788555969169,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(GaHg)5_relaxed.cif,-0.17349751,Ba(GaHg)5,4.7272727272727275,1.4826824027545535
InvDesFlow-AL-DPO,Ba6Sb2HN_relaxed.cif,0.99958897,-0.291116269629126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6Sb2HN_relaxed.cif,-0.81455994,Ba6Sb2HN,3.5,2.1095023109728985
InvDesFlow-AL-DPO,Ag2TePAuSe4_relaxed.cif,0.15776029,-0.1499877254007275,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2TePAuSe4_relaxed.cif,-0.2331858,Ag2TePAuSe4,2.5555555555555554,1.1653431646335017
InvDesFlow-AL-DPO,Al2MoIr(PdPt)2_relaxed.cif,0.0003235899,-0.0248615792580478,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2MoIr(PdPt)2_relaxed.cif,-0.5842613,Al2MoIr(PdPt)2,6.75,1.984313483298443
InvDesFlow-AL-DPO,Ca2CoAs4Rh3_relaxed.cif,0.00064356625,-0.0772617927557626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CoAs4Rh3_relaxed.cif,-0.7665371,Ca2CoAs4Rh3,6.8,4.621688003316537
InvDesFlow-AL-DPO,BeMoIrRh_relaxed.cif,-0.00024101138,-0.0594023954392583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeMoIrRh_relaxed.cif,-0.37918425,BeMoIrRh,4.25,2.277608394786075
InvDesFlow-AL-DPO,Ag7SnAu2_relaxed.cif,1.92374e-05,-7.297440995895553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag7SnAu2_relaxed.cif,-0.014319956,Ag7SnAu2,12.0,0.0
InvDesFlow-AL-DPO,Ca(NdSe2)2_relaxed.cif,0.9998672,-0.0531899631196512,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(NdSe2)2_relaxed.cif,-2.1368773,Ca(NdSe2)2,4.714285714285714,1.0301575072754254
InvDesFlow-AL-DPO,BaTl2(In3Hg)2_relaxed.cif,-0.0012374967,-6.143465279874507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2(In3Hg)2_relaxed.cif,-0.20309846,BaTl2(In3Hg)2,6.2727272727272725,1.7104443383842527
InvDesFlow-AL-DPO,BaEuPb2_relaxed.cif,-0.0013951287,-0.4930568427979803,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaEuPb2_relaxed.cif,-0.5757901,BaEuPb2,12.0,0.0
InvDesFlow-AL-DPO,Ca2Bi9_relaxed.cif,-0.0010887943,-0.0845212680266237,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Bi9_relaxed.cif,-0.30615592,Ca2Bi9,9.454545454545455,1.4993111365882401
InvDesFlow-AL-DPO,BeCuN2_relaxed.cif,0.00025099143,-0.4381687085604132,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCuN2_relaxed.cif,-0.34022266,BeCuN2,2.0,1.0
InvDesFlow-AL-DPO,BaTb(SbPt)2_relaxed.cif,-0.0014579147,-8.040819288242129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTb(SbPt)2_relaxed.cif,-1.1204981,BaTb(SbPt)2,5.0,2.23606797749979
InvDesFlow-AL-DPO,AgH15N4_relaxed.cif,1.0004238,-0.0975366695324288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgH15N4_relaxed.cif,-0.731827,AgH15N4,1.7,1.2288205727444508
InvDesFlow-AL-DPO,Al2Cu10H7_relaxed.cif,-1.1064112e-06,-0.0022093854838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Cu10H7_relaxed.cif,-0.007964894,Al2Cu10H7,2.736842105263158,1.207088941176812
InvDesFlow-AL-DPO,Ca2CdRh2_relaxed.cif,-0.0011019446,-1.1031338028417869e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CdRh2_relaxed.cif,-0.40445656,Ca2CdRh2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,Ba2IrO3_relaxed.cif,-0.0018873326,-2.012854383429621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2IrO3_relaxed.cif,-2.2239141,Ba2IrO3,3.6666666666666665,2.560381915956203
InvDesFlow-AL-DPO,BaHoHg2_relaxed.cif,-0.0011430793,1.7270522643693585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHoHg2_relaxed.cif,-0.5051197,BaHoHg2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Al4ReSi11_relaxed.cif,0.00035809726,-0.0496442794639989,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al4ReSi11_relaxed.cif,0.05445406,Al4ReSi11,4.75,1.1989578808281798
InvDesFlow-AL-DPO,AlFeCoGe_relaxed.cif,-0.0004851371,-1.1325117838164165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFeCoGe_relaxed.cif,-0.354838,AlFeCoGe,8.0,0.0
InvDesFlow-AL-DPO,Ca5Pr3Tl4_relaxed.cif,-0.00048626587,-0.6047613791139502,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Pr3Tl4_relaxed.cif,-0.3354892,Ca5Pr3Tl4,6.166666666666667,2.733536577809454
InvDesFlow-AL-DPO,BaSnPb3_relaxed.cif,-0.000961747,-6.524594278463084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSnPb3_relaxed.cif,-0.34692138,BaSnPb3,5.0,2.0976176963403033
InvDesFlow-AL-DPO,Ba7Br11_relaxed.cif,1.000067,-0.0156697165306912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba7Br11_relaxed.cif,-2.0111592,Ba7Br11,4.888888888888889,1.3698697784375504
InvDesFlow-AL-DPO,Ca3Tl2AgSe4_relaxed.cif,0.99941695,-0.1225306746956963,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Tl2AgSe4_relaxed.cif,-1.2987685,Ca3Tl2AgSe4,3.7,1.3453624047073711
InvDesFlow-AL-DPO,AlCdI4_relaxed.cif,0.9982865,-0.1168144053386307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCdI4_relaxed.cif,-0.90674055,AlCdI4,2.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,Ba3AuN_relaxed.cif,0.0007323362,-7.121901946233218e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3AuN_relaxed.cif,-0.6333265,Ba3AuN,3.6,1.9595917942265424
InvDesFlow-AL-DPO,Ba2CaHoTe4_relaxed.cif,0.9997735,-7.687062660346222e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CaHoTe4_relaxed.cif,-1.7554331,Ba2CaHoTe4,4.5,1.5
InvDesFlow-AL-DPO,AsPSe4_relaxed.cif,1.0003995,-0.7981942924154539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPSe4_relaxed.cif,-0.25985885,AsPSe4,1.5,0.7637626158259734
InvDesFlow-AL-DPO,Ag2PdCl4_relaxed.cif,0.9999112,-4.6576379511713843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2PdCl4_relaxed.cif,-0.76840556,Ag2PdCl4,2.2857142857142856,1.4846149779161808
InvDesFlow-AL-DPO,Al2ZnAu5_relaxed.cif,0.0007121749,-0.3847568890251184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2ZnAu5_relaxed.cif,-0.27249548,Al2ZnAu5,7.75,3.418698582794336
InvDesFlow-AL-DPO,Al4Ag_relaxed.cif,0.00046229362,-1.1833890617184161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al4Ag_relaxed.cif,-0.010722876,Al4Ag,12.0,0.0
InvDesFlow-AL-DPO,Ba2Tl4CdIn2_relaxed.cif,-0.0032054894,-5.8256637253186986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Tl4CdIn2_relaxed.cif,-0.3043234,Ba2Tl4CdIn2,4.666666666666667,1.4907119849998598
InvDesFlow-AL-DPO,Ca2CoHg(H3Pt)2_relaxed.cif,-0.000764098,-2.770760113132105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CoHg(H3Pt)2_relaxed.cif,-0.52832085,Ca2CoHg(H3Pt)2,2.6666666666666665,2.0548046676563256
InvDesFlow-AL-DPO,BaSr2CaHg2_relaxed.cif,-0.0004216954,-0.0042225985098502,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2CaHg2_relaxed.cif,-0.40932745,BaSr2CaHg2,4.333333333333333,0.4714045207910316
InvDesFlow-AL-DPO,BaTl4Rh_relaxed.cif,-0.00086886063,-4.187797014169808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl4Rh_relaxed.cif,-0.20464636,BaTl4Rh,3.5,1.707825127659933
InvDesFlow-AL-DPO,BaSrCdSn_relaxed.cif,0.0003914386,-7.5067613906683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCdSn_relaxed.cif,-0.5523124,BaSrCdSn,8.0,0.0
InvDesFlow-AL-DPO,Ca2MgSn3_relaxed.cif,-0.0018099956,-0.0833155500692311,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MgSn3_relaxed.cif,-0.50892484,Ca2MgSn3,5.333333333333333,2.211083193570267
InvDesFlow-AL-DPO,BaCaGe_relaxed.cif,1.0014862,3.703458058404452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaGe_relaxed.cif,-0.58442295,BaCaGe,4.666666666666667,0.4714045207910317
InvDesFlow-AL-DPO,Ba6SrErTe8_relaxed.cif,1.0002413,4.159726472874196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6SrErTe8_relaxed.cif,-1.7878177,Ba6SrErTe8,5.375,0.8569568250501305
InvDesFlow-AL-DPO,BaSn2Se3_relaxed.cif,0.9981755,-0.381971294149977,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSn2Se3_relaxed.cif,-1.1201452,BaSn2Se3,3.5,1.8027756377319946
InvDesFlow-AL-DPO,Ba2NdPd4Pb3_relaxed.cif,-0.0011057071,-0.4707881090248149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NdPd4Pb3_relaxed.cif,-0.6016921,Ba2NdPd4Pb3,6.0,3.03315017762062
InvDesFlow-AL-DPO,Ba2NbFeO6_relaxed.cif,0.9996817,-1.0965679027541993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2NbFeO6_relaxed.cif,-2.9007323,Ba2NbFeO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba5In2HRh_relaxed.cif,0.00070527196,-0.8970506417512542,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5In2HRh_relaxed.cif,-0.39122796,Ba5In2HRh,3.4444444444444446,2.454524670486058
InvDesFlow-AL-DPO,Ba2Ag9Bi_relaxed.cif,-0.00073387846,-0.0942899560557395,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ag9Bi_relaxed.cif,-0.20291778,Ba2Ag9Bi,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,BaLiMgPd_relaxed.cif,-0.0027322248,-0.0443796646337925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiMgPd_relaxed.cif,-0.41280222,BaLiMgPd,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Ag3HgBr6_relaxed.cif,1.0020669,-0.1006547077353811,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3HgBr6_relaxed.cif,-0.45271215,Ag3HgBr6,2.3,1.1874342087037917
InvDesFlow-AL-DPO,Ba2LiH6Pt_relaxed.cif,0.99937296,-1.7270086398199196e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiH6Pt_relaxed.cif,-0.618047,Ba2LiH6Pt,3.6,4.294182110716777
InvDesFlow-AL-DPO,Ba11Tl3(Sn2Sb)2_relaxed.cif,9.21078e-05,-0.0018969201914738,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba11Tl3(Sn2Sb)2_relaxed.cif,-0.68038464,Ba11Tl3(Sn2Sb)2,3.9,1.786057109949175
InvDesFlow-AL-DPO,Ba3Pr3TiS8_relaxed.cif,1.000465,-1.0887153280863025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Pr3TiS8_relaxed.cif,-2.2498274,Ba3Pr3TiS8,4.8,1.4696938456699067
InvDesFlow-AL-DPO,BaHfTe8_relaxed.cif,1.0000356,-0.051589806347189,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHfTe8_relaxed.cif,-0.7658237,BaHfTe8,3.0,1.7888543819998317
InvDesFlow-AL-DPO,Al5Au7_relaxed.cif,0.00082209334,-0.0402142621234985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Au7_relaxed.cif,-0.33999884,Al5Au7,5.75,1.6393596310755
InvDesFlow-AL-DPO,Ca3Sm3ErTe8_relaxed.cif,1.0000973,-9.264679938996708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Sm3ErTe8_relaxed.cif,-1.6737692,Ca3Sm3ErTe8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Ba2SrH7Pd2_relaxed.cif,0.9980837,-4.178613623732404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SrH7Pd2_relaxed.cif,-0.5797575,Ba2SrH7Pd2,3.3333333333333335,2.981423969999719
InvDesFlow-AL-DPO,AlAg3Au5_relaxed.cif,0.0005723648,-5.103147332841446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAg3Au5_relaxed.cif,-0.08726294,AlAg3Au5,8.11111111111111,2.078698548207745
InvDesFlow-AL-DPO,Ba4Ca3Cd5_relaxed.cif,-0.0014081597,-0.1204950035748306,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Ca3Cd5_relaxed.cif,-0.28346962,Ba4Ca3Cd5,7.333333333333333,1.7480147469502525
InvDesFlow-AL-DPO,Ba2YRuO6_relaxed.cif,1.0033121,-1.5757948492501625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2YRuO6_relaxed.cif,-2.8394666,Ba2YRuO6,4.2,4.354308211415448
InvDesFlow-AL-DPO,BaSrAs6_relaxed.cif,0.99886584,-0.3769474662176746,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrAs6_relaxed.cif,-0.6363269,BaSrAs6,3.375,2.496873044429772
InvDesFlow-AL-DPO,BBrF4_relaxed.cif,0.99769175,-0.4713906656845084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BBrF4_relaxed.cif,-2.2680213,BBrF4,1.3333333333333333,0.7453559924999298
InvDesFlow-AL-DPO,AuS11_relaxed.cif,0.99940646,-0.4577543399802649,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuS11_relaxed.cif,-0.44571,AuS11,1.8333333333333333,0.7993052538854533
InvDesFlow-AL-DPO,BaTe7Pd3_relaxed.cif,-0.0018074065,-0.0206118373471091,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTe7Pd3_relaxed.cif,-0.8251661,BaTe7Pd3,4.0,2.0
InvDesFlow-AL-DPO,Ca2TlAg3_relaxed.cif,-0.0016804971,-0.0133728865739462,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TlAg3_relaxed.cif,-0.33680364,Ca2TlAg3,8.333333333333334,5.467073155618908
InvDesFlow-AL-DPO,Ca2ZnPt3_relaxed.cif,-0.002131801,-4.863143322864646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ZnPt3_relaxed.cif,-0.84231806,Ca2ZnPt3,6.0,4.242640687119285
InvDesFlow-AL-DPO,BaCd6Ag_relaxed.cif,-0.0027468763,-9.411751590160693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd6Ag_relaxed.cif,-0.19803578,BaCd6Ag,7.5,1.224744871391589
InvDesFlow-AL-DPO,AlZnFeCu3_relaxed.cif,0.00012092292,-0.0269815322014515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZnFeCu3_relaxed.cif,-0.1292839,AlZnFeCu3,12.0,0.0
InvDesFlow-AL-DPO,Ba2Sr2CaHg2_relaxed.cif,-0.000729233,-8.09770695716857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sr2CaHg2_relaxed.cif,-0.34608483,Ba2Sr2CaHg2,4.0,2.0
InvDesFlow-AL-DPO,Bi2MoPtO8_relaxed.cif,0.005183026,-1.7686919243976271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi2MoPtO8_relaxed.cif,-1.6379209,Bi2MoPtO8,2.3333333333333335,1.5456030825826172
InvDesFlow-AL-DPO,Ca2Ti6Ag_relaxed.cif,0.00020550936,2.2618786938331112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ti6Ag_relaxed.cif,-0.014119476,Ca2Ti6Ag,7.555555555555555,0.49690399499995325
InvDesFlow-AL-DPO,Al3GaSn13_relaxed.cif,-0.0004643947,-0.2627438441647112,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3GaSn13_relaxed.cif,-0.019674689,Al3GaSn13,5.823529411764706,1.5043190414758143
InvDesFlow-AL-DPO,Ag5PbBr8_relaxed.cif,0.00080973655,-0.0209675985502147,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5PbBr8_relaxed.cif,-0.5484777,Ag5PbBr8,4.142857142857143,1.2453996981544782
InvDesFlow-AL-DPO,AgTe15_relaxed.cif,0.00056210905,-0.6261136992680832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgTe15_relaxed.cif,-0.31045166,AgTe15,2.75,0.82915619758885
InvDesFlow-AL-DPO,BaCaTe2_relaxed.cif,1.0005306,-8.597303040386074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaTe2_relaxed.cif,-1.6876303,BaCaTe2,6.0,0.0
InvDesFlow-AL-DPO,Ag3(PbSe2)4_relaxed.cif,0.9994798,-0.0058252058252986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3(PbSe2)4_relaxed.cif,-0.19027469,Ag3(PbSe2)4,3.2,1.973153144926499
InvDesFlow-AL-DPO,BaNaLiAg_relaxed.cif,-0.002214212,-5.912724112725712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaLiAg_relaxed.cif,-0.16657837,BaNaLiAg,5.25,1.6393596310755
InvDesFlow-AL-DPO,Ba2CdPtO6_relaxed.cif,0.83525383,-1.4835490239390205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CdPtO6_relaxed.cif,-1.9487406,Ba2CdPtO6,3.0,2.449489742783178
InvDesFlow-AL-DPO,BaCa6O7_relaxed.cif,0.9992914,-0.0494276898929114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa6O7_relaxed.cif,-3.1178393,BaCa6O7,4.071428571428571,0.8835226340609273
InvDesFlow-AL-DPO,BaSbPtPb_relaxed.cif,-0.00055425987,-0.0503402114546659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSbPtPb_relaxed.cif,-0.7145816,BaSbPtPb,2.5,0.8660254037844386
InvDesFlow-AL-DPO,Ba4PdPtBr2_relaxed.cif,-5.2936375e-05,-5.12089342739533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4PdPtBr2_relaxed.cif,-1.383627,Ba4PdPtBr2,4.5,1.5
InvDesFlow-AL-DPO,Ca2Al10ZnAg_relaxed.cif,0.00017157942,-0.025180512371255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al10ZnAg_relaxed.cif,-0.2286453,Ca2Al10ZnAg,8.357142857142858,1.493181782883348
InvDesFlow-AL-DPO,AlFe3H_relaxed.cif,-0.00068277866,-7.67088943800315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFe3H_relaxed.cif,-0.21382138,AlFe3H,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca2PI2_relaxed.cif,1.0028659,-0.0119361047428974,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2PI2_relaxed.cif,-1.6465865,Ca2PI2,4.8,1.469693845669907
InvDesFlow-AL-DPO,Al5InPd4_relaxed.cif,0.000631433,-0.8437938216164963,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5InPd4_relaxed.cif,-0.7760358,Al5InPd4,7.6,2.154065922853802
InvDesFlow-AL-DPO,Ca2Al3Ag2_relaxed.cif,-0.0005722344,-1.4221788244731728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al3Ag2_relaxed.cif,-0.35217896,Ca2Al3Ag2,6.0,1.3093073414159542
InvDesFlow-AL-DPO,BaNiSn_relaxed.cif,-0.0006612614,-1.098727339830523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNiSn_relaxed.cif,-0.46753272,BaNiSn,3.0,1.632993161855452
InvDesFlow-AL-DPO,BaNa3GdTlAg3O7_relaxed.cif,0.9997927,-0.0733643120100182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa3GdTlAg3O7_relaxed.cif,-1.7495693,BaNa3GdTlAg3O7,3.125,1.2183492931011204
InvDesFlow-AL-DPO,Ag2PbCl6_relaxed.cif,0.005130399,-2.009654300886417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2PbCl6_relaxed.cif,-0.99723196,Ag2PbCl6,3.111111111111111,1.3698697784375504
InvDesFlow-AL-DPO,Ba2H11Au_relaxed.cif,0.99942935,-0.0910667266024631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2H11Au_relaxed.cif,-0.36829722,Ba2H11Au,1.7142857142857142,1.4846149779161806
InvDesFlow-AL-DPO,Ca3Zn9Ir2_relaxed.cif,-0.0014543906,-7.312587406919139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Zn9Ir2_relaxed.cif,-0.3688727,Ca3Zn9Ir2,6.857142857142857,3.043896536094645
InvDesFlow-AL-DPO,Ba(MgPd)2_relaxed.cif,-0.0015696622,-8.760881431901115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(MgPd)2_relaxed.cif,-0.5912554,Ba(MgPd)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,AgSNO7_relaxed.cif,0.99955237,-0.6842751704936062,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSNO7_relaxed.cif,-1.1482418,AgSNO7,1.8,1.2489995996796797
InvDesFlow-AL-DPO,BaCd5_relaxed.cif,-0.003118962,-6.915662799108469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd5_relaxed.cif,-0.2629258,BaCd5,7.0,1.0
InvDesFlow-AL-DPO,Be2RhAu_relaxed.cif,-0.0017240867,-9.807478214175346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2RhAu_relaxed.cif,-0.45003417,Be2RhAu,8.0,0.0
InvDesFlow-AL-DPO,Be2CrRh_relaxed.cif,-0.0019841418,-4.648931135576809,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2CrRh_relaxed.cif,-0.3028102,Be2CrRh,9.0,1.7320508075688772
InvDesFlow-AL-DPO,AgIrF6_relaxed.cif,0.04457003,-1.139281882188267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgIrF6_relaxed.cif,-1.7717104,AgIrF6,2.25,2.165063509461097
InvDesFlow-AL-DPO,BaCrGe2W_relaxed.cif,0.0004587695,-1.4906993884726842,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCrGe2W_relaxed.cif,-0.16308975,BaCrGe2W,6.4,1.9595917942265424
InvDesFlow-AL-DPO,AuI16_relaxed.cif,0.9955058,-0.281775772923182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuI16_relaxed.cif,-0.28474665,AuI16,1.411764705882353,0.7714633558002353
InvDesFlow-AL-DPO,Ag3Sn6PdAu3_relaxed.cif,0.000845965,-0.2532309285542908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3Sn6PdAu3_relaxed.cif,-0.13954136,Ag3Sn6PdAu3,6.769230769230769,1.5764539639937842
InvDesFlow-AL-DPO,BiAu_relaxed.cif,-0.00022503734,-6.67448834635384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiAu_relaxed.cif,-0.0578686,BiAu,7.0,1.0
InvDesFlow-AL-DPO,Ca2Tl5Au2_relaxed.cif,-0.0010165796,-0.5548864058349301,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tl5Au2_relaxed.cif,-0.33180764,Ca2Tl5Au2,5.555555555555555,2.753224820747526
InvDesFlow-AL-DPO,Ba2Tl4Sn3O2_relaxed.cif,0.0011701025,-9.895160710837232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Tl4Sn3O2_relaxed.cif,-0.7516856,Ba2Tl4Sn3O2,2.909090909090909,2.7120788891229632
InvDesFlow-AL-DPO,BaLi3Ga2Pd3_relaxed.cif,-0.0014431216,-0.7339836449282484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi3Ga2Pd3_relaxed.cif,-0.56153786,BaLi3Ga2Pd3,6.555555555555555,1.8324913891634047
InvDesFlow-AL-DPO,AlInGaHg_relaxed.cif,-0.0007014796,-0.5108405391358525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlInGaHg_relaxed.cif,-0.007756993,AlInGaHg,8.0,2.8284271247461903
InvDesFlow-AL-DPO,Ca2Cr2OF7_relaxed.cif,1.0016702,-0.8349446168686554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Cr2OF7_relaxed.cif,-3.3900933,Ca2Cr2OF7,2.4166666666666665,1.846543317180028
InvDesFlow-AL-DPO,Al(CuAu3)2_relaxed.cif,0.00062723085,-0.4338525416783113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al(CuAu3)2_relaxed.cif,-0.12478565,Al(CuAu3)2,8.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,Ca3Tl(CdAu)4_relaxed.cif,-0.0010613054,-2.4201842254738224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Tl(CdAu)4_relaxed.cif,-0.5165079,Ca3Tl(CdAu)4,5.166666666666667,1.4624940645653537
InvDesFlow-AL-DPO,BaCa2AgF8_relaxed.cif,1.0009322,-0.4541455550970886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa2AgF8_relaxed.cif,-3.5129108,BaCa2AgF8,3.1666666666666665,2.1921577396609844
InvDesFlow-AL-DPO,BaAl2Ni_relaxed.cif,-0.00065976754,-1.2674003901382436e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAl2Ni_relaxed.cif,-0.40869194,BaAl2Ni,4.75,2.165063509461097
InvDesFlow-AL-DPO,BaMg3Ni_relaxed.cif,0.000107347965,-1.263488039729087e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg3Ni_relaxed.cif,-0.10264826,BaMg3Ni,4.8,3.919183588453085
InvDesFlow-AL-DPO,BaSrAu_relaxed.cif,-0.00076762587,-7.43706776687671e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrAu_relaxed.cif,-0.5385172,BaSrAu,5.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,Ca2Cr2C3_relaxed.cif,-0.0013842173,-2.650443908728485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Cr2C3_relaxed.cif,-0.062362105,Ca2Cr2C3,3.4285714285714284,0.7284313590846836
InvDesFlow-AL-DPO,Ba3Ca(WN3)2_relaxed.cif,0.99861073,-2.058820779782161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Ca(WN3)2_relaxed.cif,-1.2072889,Ba3Ca(WN3)2,2.5,1.8027756377319946
InvDesFlow-AL-DPO,BPb2S13_relaxed.cif,0.99942255,-0.3704615855051193,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BPb2S13_relaxed.cif,-0.6001199,BPb2S13,1.75,1.0307764064044151
InvDesFlow-AL-DPO,Ca(InAs)2_relaxed.cif,1.000684,-8.487048655515097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(InAs)2_relaxed.cif,-0.5492072,Ca(InAs)2,4.0,1.0954451150103321
InvDesFlow-AL-DPO,Ba2SrMg2Hg5I2_relaxed.cif,-0.0020602979,-0.0099057891872036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SrMg2Hg5I2_relaxed.cif,-0.77868056,Ba2SrMg2Hg5I2,4.25,2.8613807855648994
InvDesFlow-AL-DPO,Ag3SnSe4_relaxed.cif,-0.00010591,-0.4794688155540453,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3SnSe4_relaxed.cif,-0.08860515,Ag3SnSe4,5.5,0.5
InvDesFlow-AL-DPO,Ba4HgIO_relaxed.cif,1.0000763,-0.3160117354783016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4HgIO_relaxed.cif,-1.5159873,Ba4HgIO,2.857142857142857,2.2314999074019015
InvDesFlow-AL-DPO,BeCrN2_relaxed.cif,0.0009669997,-0.764490236983825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeCrN2_relaxed.cif,-0.7095964,BeCrN2,2.0,1.0
InvDesFlow-AL-DPO,BaSrCaAgF8_relaxed.cif,0.9991574,-0.055249221895891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCaAgF8_relaxed.cif,-3.527271,BaSrCaAgF8,3.0,2.309401076758503
InvDesFlow-AL-DPO,Ba3Tb2Pr(BiO6)2_relaxed.cif,0.037280258,-0.0392321340645723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Tb2Pr(BiO6)2_relaxed.cif,-2.90695,Ba3Tb2Pr(BiO6)2,3.35,1.7109938632268673
InvDesFlow-AL-DPO,Ag5Pd11_relaxed.cif,-0.00057048723,-4.300529932314744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5Pd11_relaxed.cif,-0.026215583,Ag5Pd11,12.0,0.0
InvDesFlow-AL-DPO,Ca2HoTmSe4_relaxed.cif,0.0052399375,-2.6109466659358112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2HoTmSe4_relaxed.cif,-2.0947757,Ca2HoTmSe4,6.0,0.0
InvDesFlow-AL-DPO,Ba5Sr4ErMo_relaxed.cif,-0.0015679225,-2.344218839936916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5Sr4ErMo_relaxed.cif,0.10610071,Ba5Sr4ErMo,8.181818181818182,3.8569460791993504
InvDesFlow-AL-DPO,Ca2MnSn4Pt3_relaxed.cif,-0.00014810264,-0.0531321023628914,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MnSn4Pt3_relaxed.cif,-0.6164056,Ca2MnSn4Pt3,5.0,1.8973665961010275
InvDesFlow-AL-DPO,Ba2Sr14LiPd3_relaxed.cif,0.00010364503,-5.6728456355360864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sr14LiPd3_relaxed.cif,-0.2948159,Ba2Sr14LiPd3,3.8,3.501428280002319
InvDesFlow-AL-DPO,BaCaGa_relaxed.cif,-0.0024939328,-8.696014455200786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaGa_relaxed.cif,-0.3156306,BaCaGa,3.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,Ba3H6Pd_relaxed.cif,0.006674178,-0.0362414735062751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3H6Pd_relaxed.cif,-0.56833994,Ba3H6Pd,3.75,2.2332711434127295
InvDesFlow-AL-DPO,Be4Pd3PtAu4_relaxed.cif,-0.0010368302,-0.6722851031249344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be4Pd3PtAu4_relaxed.cif,-0.3814258,Be4Pd3PtAu4,3.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,B(PAu)2_relaxed.cif,0.0074101873,-0.1404154453028108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/B(PAu)2_relaxed.cif,-0.070870824,B(PAu)2,2.4,1.3564659966250538
InvDesFlow-AL-DPO,BaLi3TlPb2_relaxed.cif,-0.0020414926,-0.3623125437161645,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi3TlPb2_relaxed.cif,-0.39156336,BaLi3TlPb2,7.142857142857143,2.474358296526968
InvDesFlow-AL-DPO,AlGa4_relaxed.cif,-0.0007405132,-0.055133661105595,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGa4_relaxed.cif,0.019285142,AlGa4,11.95,0.21794494717703367
InvDesFlow-AL-DPO,Be2VGa_relaxed.cif,-0.0014877394,-1.5724057633215242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2VGa_relaxed.cif,-0.23863374,Be2VGa,12.0,0.0
InvDesFlow-AL-DPO,AlZn2Au3_relaxed.cif,0.00083162636,-0.5443846157799853,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn2Au3_relaxed.cif,-0.30471805,AlZn2Au3,8.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,Ba2OsN7_relaxed.cif,0.9996997,-0.8157279355212471,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2OsN7_relaxed.cif,-0.5271042,Ba2OsN7,2.5,2.3769728648009427
InvDesFlow-AL-DPO,AgSnAu_relaxed.cif,0.0017969832,-0.9053029993727147,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSnAu_relaxed.cif,0.006087944,AgSnAu,6.0,0.0
InvDesFlow-AL-DPO,BaSrCdH_relaxed.cif,-0.0007767491,-0.0427911211989723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCdH_relaxed.cif,-0.40097427,BaSrCdH,1.5,0.5
InvDesFlow-AL-DPO,Al7H2Rh7_relaxed.cif,-0.00022599474,-0.0059440868274407,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al7H2Rh7_relaxed.cif,-0.8991952,Al7H2Rh7,3.0625,2.5852647349933044
InvDesFlow-AL-DPO,AgAu2_relaxed.cif,0.0006748438,-9.838419588551409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgAu2_relaxed.cif,-0.029033154,AgAu2,12.0,0.0
InvDesFlow-AL-DPO,BaNbV2O8_relaxed.cif,1.0001367,-1.454350171695994,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNbV2O8_relaxed.cif,-2.801143,BaNbV2O8,2.4166666666666665,1.6051133570215186
InvDesFlow-AL-DPO,Ag6Sn2OF11_relaxed.cif,1.003762,-0.1067818200126481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag6Sn2OF11_relaxed.cif,-1.841722,Ag6Sn2OF11,2.0,1.5491933384829668
InvDesFlow-AL-DPO,BaPrZn2_relaxed.cif,-0.0022135526,-0.1884274501976715,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaPrZn2_relaxed.cif,-0.23549184,BaPrZn2,4.25,2.277608394786075
InvDesFlow-AL-DPO,BaEr2Se2O_relaxed.cif,1.0005373,-1.519516508066283e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaEr2Se2O_relaxed.cif,-2.4235368,BaEr2Se2O,3.0,0.816496580927726
InvDesFlow-AL-DPO,Ag2Hg12Pb_relaxed.cif,-0.00047291815,-0.1800021780766953,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Hg12Pb_relaxed.cif,-0.0074412078,Ag2Hg12Pb,6.266666666666667,1.8427033281447005
InvDesFlow-AL-DPO,Ag3Sb2Au_relaxed.cif,-0.000397183,-0.2218761889479708,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3Sb2Au_relaxed.cif,-0.05494204,Ag3Sb2Au,6.833333333333333,1.7716909687891083
InvDesFlow-AL-DPO,Ba3ErReAsN6_relaxed.cif,0.004024908,-0.36268037975715,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3ErReAsN6_relaxed.cif,-1.1078911,Ba3ErReAsN6,2.25,1.689427911059441
InvDesFlow-AL-DPO,Ba2HoIr3O10_relaxed.cif,-0.0015726574,-1.7261612202599952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2HoIr3O10_relaxed.cif,-2.18105,Ba2HoIr3O10,2.9375,2.105610065990377
InvDesFlow-AL-DPO,BeNbCr_relaxed.cif,-0.00015703589,-1.251369692380936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNbCr_relaxed.cif,-0.013573572,BeNbCr,8.0,0.0
InvDesFlow-AL-DPO,Ag5Au3_relaxed.cif,-0.00053297356,-3.8987176922028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5Au3_relaxed.cif,-0.031762406,Ag5Au3,12.0,0.0
InvDesFlow-AL-DPO,AgTe3S4_relaxed.cif,0.0068649054,-0.4373191247177832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgTe3S4_relaxed.cif,-0.37356126,AgTe3S4,2.0,0.0
InvDesFlow-AL-DPO,Ba(Ca2Cd)2_relaxed.cif,-0.0028412342,-8.24388534392304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(Ca2Cd)2_relaxed.cif,-0.19835143,Ba(Ca2Cd)2,3.7142857142857144,5.034574339058885
InvDesFlow-AL-DPO,BaTbNi_relaxed.cif,-0.0018536821,-3.885119372112085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTbNi_relaxed.cif,-0.1765347,BaTbNi,2.6666666666666665,0.4714045207910317
InvDesFlow-AL-DPO,BaTl(GeBr4)2_relaxed.cif,0.99912906,-0.1830981343739018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl(GeBr4)2_relaxed.cif,-1.1938857,BaTl(GeBr4)2,2.0,1.8257418583505538
InvDesFlow-AL-DPO,BeAlNiRu_relaxed.cif,-0.0011668094,-1.5068011315739554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeAlNiRu_relaxed.cif,-0.5116526,BeAlNiRu,8.0,0.0
InvDesFlow-AL-DPO,AsS2_relaxed.cif,0.99973893,-0.9439002461260186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsS2_relaxed.cif,-0.4680716,AsS2,2.0,0.5773502691896257
InvDesFlow-AL-DPO,Ca4SnAu_relaxed.cif,0.0022006035,-5.3742887872414224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4SnAu_relaxed.cif,-0.63917553,Ca4SnAu,5.333333333333333,2.6874192494328497
InvDesFlow-AL-DPO,AgPt3_relaxed.cif,-0.001359798,-6.383512462917246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgPt3_relaxed.cif,0.0055738986,AgPt3,12.0,0.0
InvDesFlow-AL-DPO,AlCd2Ga(Ni6H)2_relaxed.cif,-0.0010165721,1.262345269505044e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCd2Ga(Ni6H)2_relaxed.cif,-0.17068209,AlCd2Ga(Ni6H)2,7.222222222222222,4.755763235340599
InvDesFlow-AL-DPO,As2H2S3_relaxed.cif,0.9996915,-0.1870851261479444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/As2H2S3_relaxed.cif,-0.40706545,As2H2S3,1.7142857142857142,0.6998542122237652
InvDesFlow-AL-DPO,BeGaPd2Au7_relaxed.cif,0.0007394105,-0.5387599262767672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeGaPd2Au7_relaxed.cif,-0.17889036,BeGaPd2Au7,3.272727272727273,2.7333266142496195
InvDesFlow-AL-DPO,BeIn2Ag2H2F13_relaxed.cif,1.0003757,-0.7233599664450056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeIn2Ag2H2F13_relaxed.cif,-2.368983,BeIn2Ag2H2F13,1.95,1.3219304066402284
InvDesFlow-AL-DPO,CIO3_relaxed.cif,0.9979353,-1.049102376037456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/CIO3_relaxed.cif,-1.134429,CIO3,1.6,0.8
InvDesFlow-AL-DPO,Ca(HCl)2_relaxed.cif,0.9994856,-2.899563669223878,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(HCl)2_relaxed.cif,-1.7386415,Ca(HCl)2,2.8,1.8330302779823358
InvDesFlow-AL-DPO,BaSrCuSi_relaxed.cif,0.00010240078,-0.0953096631115645,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCuSi_relaxed.cif,-0.29075587,BaSrCuSi,4.5,1.5
InvDesFlow-AL-DPO,Ag3TeS_relaxed.cif,1.0005726,-0.239403845399742,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3TeS_relaxed.cif,-0.18766563,Ag3TeS,3.15,1.4585952145814822
InvDesFlow-AL-DPO,Bi3RhPb_relaxed.cif,-0.0011969581,-4.344252406373572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi3RhPb_relaxed.cif,-0.09785088,Bi3RhPb,3.8,2.0396078054371136
InvDesFlow-AL-DPO,BaTl2InCo_relaxed.cif,0.00020607561,-5.8433694590743833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2InCo_relaxed.cif,-0.13425122,BaTl2InCo,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2Cu2TeO6_relaxed.cif,-0.0012042336,-1.1648241123559135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cu2TeO6_relaxed.cif,-1.9788404,Ba2Cu2TeO6,3.4545454545454546,2.01646118298353
InvDesFlow-AL-DPO,Ba6Na2CuPd_relaxed.cif,-0.0018946081,-6.090070706442132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6Na2CuPd_relaxed.cif,-0.17090493,Ba6Na2CuPd,4.8,3.919183588453085
InvDesFlow-AL-DPO,Al3Ag_relaxed.cif,0.0006229505,-9.042762016338309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Ag_relaxed.cif,-0.053095788,Al3Ag,12.0,0.0
InvDesFlow-AL-DPO,Ba2SrCdRh_relaxed.cif,-0.0017617866,-1.0062188829238723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SrCdRh_relaxed.cif,-0.2717884,Ba2SrCdRh,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2LuSnO6_relaxed.cif,0.0023252293,-6.455286757343268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LuSnO6_relaxed.cif,-3.029656,Ba2LuSnO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca2AgBr5_relaxed.cif,0.9966073,-8.174216885252604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2AgBr5_relaxed.cif,-1.6869825,Ca2AgBr5,3.0,1.8708286933869707
InvDesFlow-AL-DPO,AgSnAu3_relaxed.cif,0.0011086985,-0.0749236987367436,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSnAu3_relaxed.cif,-0.017268166,AgSnAu3,10.4,1.1135528725660042
InvDesFlow-AL-DPO,Ca2HgPbAu8_relaxed.cif,0.0010312535,-0.3595975736052119,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2HgPbAu8_relaxed.cif,-0.4256975,Ca2HgPbAu8,8.583333333333334,3.6846151615723572
InvDesFlow-AL-DPO,Ba4NaTb(NdS4)2_relaxed.cif,1.0004431,-9.28030294388194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4NaTb(NdS4)2_relaxed.cif,-2.2669365,Ba4NaTb(NdS4)2,5.375,0.8569568250501305
InvDesFlow-AL-DPO,BaBeAu3_relaxed.cif,-0.0007432215,-1.44601821746514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaBeAu3_relaxed.cif,-0.45404726,BaBeAu3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca2LaYTmMg7_relaxed.cif,-0.00081833825,-1.1601367811356169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2LaYTmMg7_relaxed.cif,-0.077985406,Ca2LaYTmMg7,9.0,1.5275252316519468
InvDesFlow-AL-DPO,BaSn4_relaxed.cif,0.00049681216,-5.883467920066382e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSn4_relaxed.cif,-0.30169,BaSn4,6.8,3.7629775444453557
InvDesFlow-AL-DPO,AgMoPdRu_relaxed.cif,-0.0006977618,-0.0406580916244177,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgMoPdRu_relaxed.cif,-0.07556855,AgMoPdRu,11.0,1.7320508075688772
InvDesFlow-AL-DPO,Ba2MgMn2O7_relaxed.cif,0.9995806,-0.0927912642563087,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MgMn2O7_relaxed.cif,-2.4337142,Ba2MgMn2O7,3.0,2.160246899469287
InvDesFlow-AL-DPO,Ba2InPt2_relaxed.cif,-0.00078981,-0.5153470227947625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2InPt2_relaxed.cif,-0.7407434,Ba2InPt2,3.6,1.9595917942265426
InvDesFlow-AL-DPO,BaLiTlAg_relaxed.cif,-0.0023687482,-1.0078656009755777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiTlAg_relaxed.cif,-0.3270467,BaLiTlAg,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Ag4H5Ir_relaxed.cif,0.00071536377,-0.4650911818695231,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4H5Ir_relaxed.cif,0.025099456,Ag4H5Ir,2.0,1.2649110640673518
InvDesFlow-AL-DPO,Ag2SnHgBr8_relaxed.cif,0.9980812,-0.0393830006094525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2SnHgBr8_relaxed.cif,-0.6564451,Ag2SnHgBr8,2.0,1.2909944487358056
InvDesFlow-AL-DPO,BaCaPt_relaxed.cif,-0.00015177205,-5.9196025908411344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaPt_relaxed.cif,-0.7040684,BaCaPt,3.0,0.0
InvDesFlow-AL-DPO,BeGaRu3W_relaxed.cif,-0.00030885637,-0.0396617231162795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeGaRu3W_relaxed.cif,-0.26865715,BeGaRu3W,8.5,0.5
InvDesFlow-AL-DPO,BaTlCd4_relaxed.cif,-0.0028450787,-0.0250911803811038,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTlCd4_relaxed.cif,-0.26152173,BaTlCd4,7.333333333333333,3.72677996249965
InvDesFlow-AL-DPO,Ca2PrSnN_relaxed.cif,0.00059684366,-9.690274165575993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2PrSnN_relaxed.cif,-1.0295113,Ca2PrSnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2VO4_relaxed.cif,0.0007658154,-7.66354987426803e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2VO4_relaxed.cif,-2.8740757,Ba2VO4,4.285714285714286,3.3685217493004562
InvDesFlow-AL-DPO,Ba2AsCl_relaxed.cif,0.998785,6.4850152047529555e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2AsCl_relaxed.cif,-1.8504862,Ba2AsCl,6.0,0.0
InvDesFlow-AL-DPO,BaLiIn_relaxed.cif,-0.0028251372,-1.5939739721837018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiIn_relaxed.cif,-0.33966452,BaLiIn,6.0,4.242640687119285
InvDesFlow-AL-DPO,BeV3_relaxed.cif,-0.00078672916,-8.68962061639569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeV3_relaxed.cif,-0.14284831,BeV3,12.0,0.0
InvDesFlow-AL-DPO,Ba2HfZrO6_relaxed.cif,1.0034174,-1.8557612762726125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2HfZrO6_relaxed.cif,-3.7109714,Ba2HfZrO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba(NaSe)2_relaxed.cif,1.0002978,-7.116253641698529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(NaSe)2_relaxed.cif,-1.5333931,Ba(NaSe)2,4.4,0.7999999999999999
InvDesFlow-AL-DPO,BaHg5_relaxed.cif,-0.0010703802,-5.427874051854357e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHg5_relaxed.cif,-0.30305123,BaHg5,7.333333333333333,3.1446603773522015
InvDesFlow-AL-DPO,AlCdPt_relaxed.cif,0.00023185089,-9.981564281473826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCdPt_relaxed.cif,-0.61861396,AlCdPt,5.0,1.4142135623730951
InvDesFlow-AL-DPO,Ba2CoHgC_relaxed.cif,-0.0023220405,-0.3582543710220051,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CoHgC_relaxed.cif,-0.14346126,Ba2CoHgC,3.6,3.2
InvDesFlow-AL-DPO,Al6FeOs_relaxed.cif,0.0005543791,-1.1632123445454197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al6FeOs_relaxed.cif,-0.38457483,Al6FeOs,4.5,4.330127018922194
InvDesFlow-AL-DPO,BeSiN2_relaxed.cif,0.9979898,-0.6630707817462046,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeSiN2_relaxed.cif,-1.367658,BeSiN2,4.0,0.0
InvDesFlow-AL-DPO,BeAlCo_relaxed.cif,-0.00037325546,-0.697470718814188,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeAlCo_relaxed.cif,-0.38803685,BeAlCo,6.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,Ca2Hg7Pb_relaxed.cif,-0.001510039,-0.2347236867748066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Hg7Pb_relaxed.cif,-0.3031168,Ca2Hg7Pb,9.9,1.445683229480096
InvDesFlow-AL-DPO,Ag2PbBr5_relaxed.cif,0.9998274,-0.0229801860140298,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2PbBr5_relaxed.cif,-0.7086396,Ag2PbBr5,3.0,1.3228756555322954
InvDesFlow-AL-DPO,BaTl2Cu2Br7_relaxed.cif,-0.00139324,-1.1653232450653075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2Cu2Br7_relaxed.cif,-1.0810844,BaTl2Cu2Br7,3.8333333333333335,3.050500869620521
InvDesFlow-AL-DPO,BaSr2Tl_relaxed.cif,-0.002437666,-4.4281537273181215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2Tl_relaxed.cif,-0.24393818,BaSr2Tl,7.5,2.8722813232690143
InvDesFlow-AL-DPO,AsPH11O_relaxed.cif,0.0043834746,-0.5777242240536303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPH11O_relaxed.cif,-0.31105846,AsPH11O,1.4285714285714286,0.9035079029052514
InvDesFlow-AL-DPO,Ag7Br8_relaxed.cif,1.000221,-7.037568489271588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag7Br8_relaxed.cif,-0.38712645,Ag7Br8,4.0,1.0954451150103321
InvDesFlow-AL-DPO,Ca2TbGa2_relaxed.cif,-0.0016036145,-0.9977693136148856,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TbGa2_relaxed.cif,-0.42883912,Ca2TbGa2,4.8,2.85657137141714
InvDesFlow-AL-DPO,Ba3Sn2Se5_relaxed.cif,0.99958205,-0.1068788992051021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Sn2Se5_relaxed.cif,-1.4503187,Ba3Sn2Se5,3.3,2.4103941586387903
InvDesFlow-AL-DPO,AlSCl_relaxed.cif,1.0006262,-0.5953351719895575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlSCl_relaxed.cif,-1.751385,AlSCl,2.6666666666666665,0.9428090415820635
InvDesFlow-AL-DPO,Ba4Ge2H_relaxed.cif,1.0001537,-0.6396294191049611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4Ge2H_relaxed.cif,-0.53435946,Ba4Ge2H,3.0,1.7728105208558367
InvDesFlow-AL-DPO,BeVFe2_relaxed.cif,-0.0012865923,6.103195736169718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeVFe2_relaxed.cif,-0.24839944,BeVFe2,8.0,0.0
InvDesFlow-AL-DPO,BaNa2(ZnAu)2_relaxed.cif,-0.0021581836,-8.05196913189619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2(ZnAu)2_relaxed.cif,-0.42419952,BaNa2(ZnAu)2,6.285714285714286,3.8438925848782035
InvDesFlow-AL-DPO,Ag2Br2Cl3_relaxed.cif,0.99866307,-1.3898898860228437,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Br2Cl3_relaxed.cif,-0.575024,Ag2Br2Cl3,2.5714285714285716,1.049781318335648
InvDesFlow-AL-DPO,AgHgPb5Au3_relaxed.cif,3.8303435e-05,-0.3795346258997533,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgHgPb5Au3_relaxed.cif,-0.06981344,AgHgPb5Au3,4.7,0.9
InvDesFlow-AL-DPO,Ca5Ga9(GeRh)2_relaxed.cif,-5.19827e-05,-0.0163368272999884,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Ga9(GeRh)2_relaxed.cif,-0.6052151,Ca5Ga9(GeRh)2,4.722222222222222,2.683396594607405
InvDesFlow-AL-DPO,BaPO4_relaxed.cif,0.10430838,-0.678872699239048,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaPO4_relaxed.cif,-2.9388394,BaPO4,2.0,1.4142135623730951
InvDesFlow-AL-DPO,Ba2MgGa3Ag4_relaxed.cif,-0.0012059249,-0.0365718666420048,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MgGa3Ag4_relaxed.cif,-0.33365965,Ba2MgGa3Ag4,6.8,4.621688003316537
InvDesFlow-AL-DPO,AlAgAu5_relaxed.cif,0.0008316338,-0.6291370558823803,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAgAu5_relaxed.cif,-0.12667422,AlAgAu5,10.285714285714286,1.2777531299998799
InvDesFlow-AL-DPO,BaInHg4_relaxed.cif,-0.00079499185,-6.473595749461064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaInHg4_relaxed.cif,-0.3209168,BaInHg4,6.333333333333333,2.6874192494328497
InvDesFlow-AL-DPO,Al2PPd8_relaxed.cif,0.00017266348,-9.258127707945833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2PPd8_relaxed.cif,-0.6505681,Al2PPd8,4.181818181818182,2.854603357837742
InvDesFlow-AL-DPO,BaLi2Ca4Cd_relaxed.cif,-0.003233105,-8.593904696313192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2Ca4Cd_relaxed.cif,-0.11051454,BaLi2Ca4Cd,5.25,4.548351349665063
InvDesFlow-AL-DPO,Ba2MgAl3Cd3Hg_relaxed.cif,-0.0003250204,-0.0255430352626675,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2MgAl3Cd3Hg_relaxed.cif,-0.25807312,Ba2MgAl3Cd3Hg,6.8,4.621688003316537
InvDesFlow-AL-DPO,AlZn2Ni_relaxed.cif,0.001382906,-0.0336650172809613,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn2Ni_relaxed.cif,-0.28487206,AlZn2Ni,12.0,0.0
InvDesFlow-AL-DPO,BaPH5F13_relaxed.cif,1.0008328,-0.4612498847544009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaPH5F13_relaxed.cif,-2.524165,BaPH5F13,1.65,1.5256146302392357
InvDesFlow-AL-DPO,Ba6LiAgIr_relaxed.cif,-0.0016209334,-0.0102763189970333,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6LiAgIr_relaxed.cif,-0.15340091,Ba6LiAgIr,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,BaLiGaCu_relaxed.cif,-0.00197763,-0.0856422303147876,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiGaCu_relaxed.cif,-0.2417793,BaLiGaCu,5.0,1.7320508075688772
InvDesFlow-AL-DPO,AlNi16Ge_relaxed.cif,9.146333e-05,-1.5908785147824565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlNi16Ge_relaxed.cif,-0.11813226,AlNi16Ge,11.333333333333334,0.816496580927726
InvDesFlow-AL-DPO,BaLaZnHg_relaxed.cif,-0.00090750307,-7.997827315393385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLaZnHg_relaxed.cif,-0.3364189,BaLaZnHg,8.0,0.0
InvDesFlow-AL-DPO,AlZn7_relaxed.cif,-0.0004263185,-0.0837518672556652,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlZn7_relaxed.cif,-0.0048306137,AlZn7,12.0,0.0
InvDesFlow-AL-DPO,BaSrBr4_relaxed.cif,0.99924135,-5.845471521491254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrBr4_relaxed.cif,-2.1935906,BaSrBr4,5.333333333333333,1.885618083164127
InvDesFlow-AL-DPO,BeH7Cl2OF9_relaxed.cif,0.999472,-0.5204104250027135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeH7Cl2OF9_relaxed.cif,-1.786419,BeH7Cl2OF9,1.25,0.7664854858377946
InvDesFlow-AL-DPO,As3Cl11_relaxed.cif,1.0012789,-0.4330531465395533,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/As3Cl11_relaxed.cif,-1.1178366,As3Cl11,1.5714285714285714,1.1780301787479033
InvDesFlow-AL-DPO,BaZn12_relaxed.cif,-0.0017134957,-1.3970058969992104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn12_relaxed.cif,-0.15161304,BaZn12,9.846153846153847,3.0343204497409264
InvDesFlow-AL-DPO,Be4NbFe_relaxed.cif,-0.0014159307,-1.3942982898656305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be4NbFe_relaxed.cif,-0.30673993,Be4NbFe,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,AgSn3_relaxed.cif,0.00065440685,-0.4728235471038586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSn3_relaxed.cif,0.059304,AgSn3,12.0,0.0
InvDesFlow-AL-DPO,BaMgZn2Cd_relaxed.cif,-0.0020456165,-7.357993519461192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMgZn2Cd_relaxed.cif,-0.2631086,BaMgZn2Cd,6.8,4.621688003316537
InvDesFlow-AL-DPO,AlHg2O2F5_relaxed.cif,1.0034283,-0.565342945779011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlHg2O2F5_relaxed.cif,-2.2056217,AlHg2O2F5,1.8,1.469693845669907
InvDesFlow-AL-DPO,Ba2Al2Pt3_relaxed.cif,-0.00069419295,-8.585825050785007e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Al2Pt3_relaxed.cif,-0.93210757,Ba2Al2Pt3,4.571428571428571,1.049781318335648
InvDesFlow-AL-DPO,BaHo(ZnGa)2_relaxed.cif,-0.0015108176,-8.669779417118748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHo(ZnGa)2_relaxed.cif,-0.47126958,BaHo(ZnGa)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ag11Sn_relaxed.cif,-0.00012410432,-9.217627786030676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag11Sn_relaxed.cif,0.016850412,Ag11Sn,12.0,0.0
InvDesFlow-AL-DPO,BaZn2(H2Cl)2_relaxed.cif,0.9998411,-0.1151462495255916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn2(H2Cl)2_relaxed.cif,-0.9667884,BaZn2(H2Cl)2,2.5555555555555554,2.2166597048066667
InvDesFlow-AL-DPO,BiSe9_relaxed.cif,1.0013483,-0.877769563152967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiSe9_relaxed.cif,-0.36968902,BiSe9,1.9,0.5385164807134505
InvDesFlow-AL-DPO,Al2H9_relaxed.cif,0.9980372,-1.4549476900881957,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2H9_relaxed.cif,-0.09672244,Al2H9,2.3636363636363638,1.2984415324623362
InvDesFlow-AL-DPO,Ag2PbAu3_relaxed.cif,0.00066482276,-0.7398967780671002,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2PbAu3_relaxed.cif,0.023626968,Ag2PbAu3,8.333333333333334,2.054804667656325
InvDesFlow-AL-DPO,Ca11CdO4_relaxed.cif,-0.0018973127,-6.891026535665707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca11CdO4_relaxed.cif,-1.5758414,Ca11CdO4,3.3125,2.61530949411346
InvDesFlow-AL-DPO,BaTl2Ag_relaxed.cif,-0.0013727881,-0.4430930411689669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2Ag_relaxed.cif,-0.26724857,BaTl2Ag,5.0,2.1213203435596424
InvDesFlow-AL-DPO,BaHgBi_relaxed.cif,-0.0017527752,-0.0227288364237521,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaHgBi_relaxed.cif,-0.64929956,BaHgBi,5.166666666666667,2.4776781245530843
InvDesFlow-AL-DPO,Ca2CeBiO6_relaxed.cif,0.9998591,-8.046063651305381,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CeBiO6_relaxed.cif,-2.955137,Ca2CeBiO6,3.8,1.4696938456699067
InvDesFlow-AL-DPO,Be2HgF8_relaxed.cif,1.0018604,-0.7915199333866559,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2HgF8_relaxed.cif,-2.5955799,Be2HgF8,1.9090909090909092,1.504813214295168
InvDesFlow-AL-DPO,Ba2InGa6_relaxed.cif,-0.0009150058,-5.56802003139613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2InGa6_relaxed.cif,-0.43963295,Ba2InGa6,6.444444444444445,3.0225490019412096
InvDesFlow-AL-DPO,Al5Ag4Pt_relaxed.cif,0.0008491576,-0.4874592327602308,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Ag4Pt_relaxed.cif,-0.279474,Al5Ag4Pt,8.9,1.972308292331602
InvDesFlow-AL-DPO,AlIr2Pt_relaxed.cif,-0.00094787776,-0.1566060889143824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlIr2Pt_relaxed.cif,-0.47373876,AlIr2Pt,12.0,0.0
InvDesFlow-AL-DPO,BaMg2_relaxed.cif,-0.001462765,-8.203145231719867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg2_relaxed.cif,-0.059729323,BaMg2,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,BaTl2InRh_relaxed.cif,-0.0016042292,-5.881992878556376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2InRh_relaxed.cif,-0.2881865,BaTl2InRh,4.0,3.286335345030997
InvDesFlow-AL-DPO,Ca5SnH_relaxed.cif,0.0037968531,-0.0202247784143291,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5SnH_relaxed.cif,-0.51123905,Ca5SnH,2.357142857142857,2.1582778471054467
InvDesFlow-AL-DPO,AgAu19_relaxed.cif,0.0009236075,-7.587477734789903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgAu19_relaxed.cif,-0.0058699846,AgAu19,12.0,0.0
InvDesFlow-AL-DPO,Ag11Au_relaxed.cif,-0.00067432225,-2.749479103544201e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag11Au_relaxed.cif,0.011401296,Ag11Au,12.0,0.0
InvDesFlow-AL-DPO,Ba2LiPtF8_relaxed.cif,1.0013214,-2.303606559744112,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiPtF8_relaxed.cif,-3.2155986,Ba2LiPtF8,1.8333333333333333,1.2801909579781012
InvDesFlow-AL-DPO,BaSr3Ca_relaxed.cif,-0.0019074827,6.556945432114856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr3Ca_relaxed.cif,-0.008049741,BaSr3Ca,12.0,0.0
InvDesFlow-AL-DPO,BeGaCu2_relaxed.cif,-7.218495e-05,-1.570827447085642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeGaCu2_relaxed.cif,-0.08031968,BeGaCu2,12.0,0.0
InvDesFlow-AL-DPO,Ba8Te7_relaxed.cif,0.99942136,-0.0193896882871217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8Te7_relaxed.cif,-1.7659258,Ba8Te7,4.866666666666666,0.8844332774281066
InvDesFlow-AL-DPO,AlRe3Mo2_relaxed.cif,0.00069020316,-0.0501707416930954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlRe3Mo2_relaxed.cif,-0.15051854,AlRe3Mo2,8.0,0.0
InvDesFlow-AL-DPO,AlCuHgS5_relaxed.cif,0.9999906,-0.3305377293479907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCuHgS5_relaxed.cif,-0.77559197,AlCuHgS5,2.375,0.8569568250501305
InvDesFlow-AL-DPO,BaLi(SiPt)2_relaxed.cif,-0.00055583566,-1.52232162366551e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(SiPt)2_relaxed.cif,-0.8331014,BaLi(SiPt)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,BaLiH8_relaxed.cif,0.99881923,-4.840936686215685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiH8_relaxed.cif,-0.38175267,BaLiH8,2.4,2.576819745345025
InvDesFlow-AL-DPO,Ba2LiNbO5_relaxed.cif,0.0037600733,-2.2344399464326163,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2LiNbO5_relaxed.cif,-3.0518742,Ba2LiNbO5,3.7777777777777777,3.083208205669246
InvDesFlow-AL-DPO,AlSe_relaxed.cif,0.9978968,-0.1639711643459022,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlSe_relaxed.cif,-0.9828565,AlSe,3.5,0.5
InvDesFlow-AL-DPO,Au2Br3_relaxed.cif,0.9988018,-0.0475009381307519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Au2Br3_relaxed.cif,-0.17775492,Au2Br3,1.6,0.48989794855663565
InvDesFlow-AL-DPO,BaSrCa2Hf2Mo2O11_relaxed.cif,0.99976754,-0.0780577448021433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCa2Hf2Mo2O11_relaxed.cif,-3.2101984,BaSrCa2Hf2Mo2O11,3.4210526315789473,1.7863750261554885
InvDesFlow-AL-DPO,BaC2O5_relaxed.cif,1.0003427,-1.7635924690982587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaC2O5_relaxed.cif,-2.3017092,BaC2O5,2.125,1.899835519196333
InvDesFlow-AL-DPO,BaAgSn2_relaxed.cif,0.00082919,-0.3657595009254639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAgSn2_relaxed.cif,-0.48145613,BaAgSn2,2.5,0.8660254037844386
InvDesFlow-AL-DPO,BaLa(Cd2Ag3)2_relaxed.cif,-0.00037275255,-3.829519695415354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLa(Cd2Ag3)2_relaxed.cif,-0.26878256,BaLa(Cd2Ag3)2,7.166666666666667,0.8975274678557508
InvDesFlow-AL-DPO,AlNi2Pd_relaxed.cif,0.0007869974,-1.6126958506662525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlNi2Pd_relaxed.cif,-0.5261447,AlNi2Pd,12.0,0.0
InvDesFlow-AL-DPO,Ba2Sr(PO3)2_relaxed.cif,0.99993,-2.8349409777386533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sr(PO3)2_relaxed.cif,-3.0573206,Ba2Sr(PO3)2,3.272727272727273,3.0775110690565013
InvDesFlow-AL-DPO,BaSrTmSnO6_relaxed.cif,0.9631647,-0.0950550358063077,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrTmSnO6_relaxed.cif,-3.0337355,BaSrTmSnO6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,Al(ZnH3)2_relaxed.cif,0.997998,-2.422129705873294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al(ZnH3)2_relaxed.cif,-0.051343232,Al(ZnH3)2,2.888888888888889,1.1967032904743342
InvDesFlow-AL-DPO,Ba2ZrO4_relaxed.cif,1.0010893,-1.5851088306060993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZrO4_relaxed.cif,-3.449956,Ba2ZrO4,3.142857142857143,1.9587584572574415
InvDesFlow-AL-DPO,Ca2TlCd_relaxed.cif,-0.0018628649,-1.0313223442867632e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TlCd_relaxed.cif,-0.41176543,Ca2TlCd,8.0,0.0
InvDesFlow-AL-DPO,BaTl10Hg7_relaxed.cif,-0.00030730665,-4.4728770205716175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl10Hg7_relaxed.cif,-0.10229245,BaTl10Hg7,7.333333333333333,1.201850425154663
InvDesFlow-AL-DPO,Ca(GaAg)2_relaxed.cif,-0.00039543211,-8.10268535170682e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(GaAg)2_relaxed.cif,-0.3393054,Ca(GaAg)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,AgBi2Br5_relaxed.cif,8.1039965e-05,-0.5993312955878641,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgBi2Br5_relaxed.cif,-0.7452097,AgBi2Br5,2.875,0.7806247497997998
InvDesFlow-AL-DPO,Ca4DyAu5_relaxed.cif,-0.0006592013,-6.362161481557228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4DyAu5_relaxed.cif,-0.8540076,Ca4DyAu5,8.2,0.39999999999999997
InvDesFlow-AL-DPO,Al3Pt_relaxed.cif,0.0008800179,-1.3423398737954566,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Pt_relaxed.cif,-0.62431675,Al3Pt,12.0,0.0
InvDesFlow-AL-DPO,Ba2Tl3Sn3Au2_relaxed.cif,0.00081627816,-0.0205575964897091,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Tl3Sn3Au2_relaxed.cif,-0.42258766,Ba2Tl3Sn3Au2,6.1,3.3301651610693423
InvDesFlow-AL-DPO,AlAgS2_relaxed.cif,0.99475324,-0.4974103598589173,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAgS2_relaxed.cif,-1.0492759,AlAgS2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,AgH16O_relaxed.cif,0.079617195,-7.775393184040145,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgH16O_relaxed.cif,-0.18317068,AgH16O,1.3333333333333333,0.7453559924999299
InvDesFlow-AL-DPO,Ba2Ca2P_relaxed.cif,-0.0021987557,-1.1716548114224787e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ca2P_relaxed.cif,-0.56437147,Ba2Ca2P,4.4,3.8781438859330635
InvDesFlow-AL-DPO,AlBr2_relaxed.cif,-0.003761787,-4.320016745929466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlBr2_relaxed.cif,-1.3559488,AlBr2,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,BaBi_relaxed.cif,-0.0003569983,-1.2998730562768646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaBi_relaxed.cif,-0.8915286,BaBi,10.0,0.0
InvDesFlow-AL-DPO,Ag2BiF6_relaxed.cif,1.0004458,-0.0846700716462012,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2BiF6_relaxed.cif,-1.978944,Ag2BiF6,2.6666666666666665,1.0540925533894598
InvDesFlow-AL-DPO,BaTl2Cd3_relaxed.cif,-0.003639467,-6.15437952297098e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2Cd3_relaxed.cif,-0.24895358,BaTl2Cd3,7.0,1.0
InvDesFlow-AL-DPO,BaTl2Hg_relaxed.cif,-0.00043967366,-0.6359604633055933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTl2Hg_relaxed.cif,-0.27923125,BaTl2Hg,5.0,2.9154759474226504
InvDesFlow-AL-DPO,Ca2PdAu3_relaxed.cif,-0.0010842793,-7.915922569685343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2PdAu3_relaxed.cif,-0.7532376,Ca2PdAu3,6.166666666666667,3.8042374035044424
InvDesFlow-AL-DPO,Ba2Cd6GaHg_relaxed.cif,-0.0006427765,-0.9732358732683866,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cd6GaHg_relaxed.cif,-0.33430272,Ba2Cd6GaHg,6.8,4.621688003316537
InvDesFlow-AL-DPO,Al5CdIr2_relaxed.cif,3.941357e-05,-0.0417990510442566,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5CdIr2_relaxed.cif,-0.6117141,Al5CdIr2,6.125,3.822221212855164
InvDesFlow-AL-DPO,Ba3Ca9N2_relaxed.cif,-0.0037217364,-6.875630756619168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Ca9N2_relaxed.cif,-0.38846022,Ba3Ca9N2,3.7142857142857144,3.614031611621005
InvDesFlow-AL-DPO,Al2AgHg_relaxed.cif,0.00016368553,-0.4319316738710614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2AgHg_relaxed.cif,0.12360826,Al2AgHg,12.0,0.0
InvDesFlow-AL-DPO,BaSrNiGe_relaxed.cif,-0.00026971847,-0.0508185998910966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrNiGe_relaxed.cif,-0.45633355,BaSrNiGe,4.5,1.5
InvDesFlow-AL-DPO,AsPH7Se2SN2_relaxed.cif,0.9993762,-0.2184822159210106,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPH7Se2SN2_relaxed.cif,-0.27004984,AsPH7Se2SN2,1.6428571428571428,0.9715336077668174
InvDesFlow-AL-DPO,BaNa(AgO2)2_relaxed.cif,-0.00020233542,-0.0710441808819492,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa(AgO2)2_relaxed.cif,-1.3672272,BaNa(AgO2)2,3.5,1.9364916731037085
InvDesFlow-AL-DPO,Be2CoPd_relaxed.cif,-0.0013293363,-2.56383095525889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2CoPd_relaxed.cif,-0.4370503,Be2CoPd,8.5,0.5
InvDesFlow-AL-DPO,BaMg2Ga_relaxed.cif,-0.0013443269,-1.187988883013959e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMg2Ga_relaxed.cif,-0.27738038,BaMg2Ga,5.75,2.0463381929681126
InvDesFlow-AL-DPO,BaH7F11_relaxed.cif,1.0002548,-2.2755663999870057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH7F11_relaxed.cif,-2.1171193,BaH7F11,1.4736842105263157,1.3905099803813583
InvDesFlow-AL-DPO,AlCd18_relaxed.cif,-0.0021122545,-0.2795028289910063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCd18_relaxed.cif,-0.020591617,AlCd18,8.631578947368421,1.3062814364200903
InvDesFlow-AL-DPO,BaTiVH3O8_relaxed.cif,0.999012,-0.6898873545492514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaTiVH3O8_relaxed.cif,-2.2896142,BaTiVH3O8,1.7857142857142858,1.263700429496724
InvDesFlow-AL-DPO,BaLiMnMoHO7_relaxed.cif,1.0008228,-0.622915646661349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiMnMoHO7_relaxed.cif,-2.1138284,BaLiMnMoHO7,2.3333333333333335,1.3123346456686351
InvDesFlow-AL-DPO,Ag3HgPb8_relaxed.cif,-0.001729779,-0.2430248549055456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3HgPb8_relaxed.cif,-0.0069980323,Ag3HgPb8,4.166666666666667,3.624760528488591
InvDesFlow-AL-DPO,Ca2TmHfAs4_relaxed.cif,-0.00057817623,-6.707081107194946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2TmHfAs4_relaxed.cif,-1.2186941,Ca2TmHfAs4,5.75,0.4330127018922193
InvDesFlow-AL-DPO,AgSe3_relaxed.cif,0.9950563,-0.833265749085148,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSe3_relaxed.cif,-0.34304515,AgSe3,2.5,0.5
InvDesFlow-AL-DPO,Ba2Cu6PPd_relaxed.cif,0.0013071485,-0.5780648244443698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Cu6PPd_relaxed.cif,-0.322175,Ba2Cu6PPd,6.2,5.03587132480567
InvDesFlow-AL-DPO,BaInGaRh_relaxed.cif,0.00019628182,-5.2335946343917144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaInGaRh_relaxed.cif,-0.5560448,BaInGaRh,6.5,2.8722813232690143
InvDesFlow-AL-DPO,Ba2TmTeO6_relaxed.cif,0.99688804,-9.79427413393232,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2TmTeO6_relaxed.cif,-2.952703,Ba2TmTeO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,BH2F7_relaxed.cif,0.9988451,-1.7592867226578277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BH2F7_relaxed.cif,-2.048202,BH2F7,1.2,0.6000000000000001
InvDesFlow-AL-DPO,AgSn(HgS2)2_relaxed.cif,0.82700515,-3.296647111136883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgSn(HgS2)2_relaxed.cif,-0.5201442,AgSn(HgS2)2,4.0,0.0
InvDesFlow-AL-DPO,BaNaAl4_relaxed.cif,-0.0004673116,-0.0307662447790817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaAl4_relaxed.cif,-0.1347323,BaNaAl4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Ba5Ca3_relaxed.cif,-0.0023191944,-4.8785129004538384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5Ca3_relaxed.cif,-0.04237622,Ba5Ca3,12.0,0.0
InvDesFlow-AL-DPO,Ca3O_relaxed.cif,-0.0042558834,-1.1049696099676366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3O_relaxed.cif,-1.4859525,Ca3O,3.0,1.8708286933869707
InvDesFlow-AL-DPO,BaCaLaEr_relaxed.cif,-0.0015929863,-8.783229672544113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaLaEr_relaxed.cif,0.033161655,BaCaLaEr,10.5,1.5
InvDesFlow-AL-DPO,BaSn2HgPd_relaxed.cif,0.00045042112,-0.1450309275635403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSn2HgPd_relaxed.cif,-0.5861292,BaSn2HgPd,6.4,1.8547236990991407
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InvDesFlow-AL-DPO,Al2ZnPd8_relaxed.cif,0.00036681816,-9.397406464643645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2ZnPd8_relaxed.cif,-0.6196238,Al2ZnPd8,8.545454545454545,0.9875254992000196
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InvDesFlow-AL-DPO,Ba(Li2P)2_relaxed.cif,0.99889636,-1.7144507156061744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(Li2P)2_relaxed.cif,-0.7959738,Ba(Li2P)2,7.714285714285714,2.6029810226126564
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InvDesFlow-AL-DPO,BaSr5CaN3_relaxed.cif,-0.0012046024,-0.1101996919942761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr5CaN3_relaxed.cif,-0.5743629,BaSr5CaN3,2.7,1.4177446878757827
InvDesFlow-AL-DPO,BaLi2In4Rh_relaxed.cif,-0.0019389614,5.7742418048235015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2In4Rh_relaxed.cif,-0.38510984,BaLi2In4Rh,6.25,1.3919410907075054
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InvDesFlow-AL-DPO,BaCd4Sn_relaxed.cif,0.00091601163,-0.3388298743785152,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCd4Sn_relaxed.cif,-0.30686492,BaCd4Sn,7.5,2.565800719723442
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InvDesFlow-AL-DPO,Ca2CuHRh_relaxed.cif,0.00065941736,-0.944751700968996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CuHRh_relaxed.cif,-0.4049496,Ca2CuHRh,3.2,2.4000000000000004
InvDesFlow-AL-DPO,Ca2Dy2TmAg3Te8_relaxed.cif,0.2573471,-0.6232074902067375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Dy2TmAg3Te8_relaxed.cif,-1.2235359,Ca2Dy2TmAg3Te8,6.0,0.0
InvDesFlow-AL-DPO,Ba2ZnBr_relaxed.cif,-0.0042956397,-1.2295096367660705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ZnBr_relaxed.cif,-1.0848732,Ba2ZnBr,6.0,0.0
InvDesFlow-AL-DPO,Ca2Al6Pd_relaxed.cif,-0.00051868707,-1.5105842746131004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Al6Pd_relaxed.cif,-0.48090684,Ca2Al6Pd,6.666666666666667,2.8674417556808756
InvDesFlow-AL-DPO,Ba2Pr4Au2I3N_relaxed.cif,0.0017405748,-0.0353007560724587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Pr4Au2I3N_relaxed.cif,-1.1797619,Ba2Pr4Au2I3N,3.3333333333333335,1.7480147469502527
InvDesFlow-AL-DPO,Ca2MgZr2CrS8_relaxed.cif,1.0025185,-1.398101597745403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MgZr2CrS8_relaxed.cif,-1.826117,Ca2MgZr2CrS8,4.714285714285714,1.2777531299998799
InvDesFlow-AL-DPO,Bi3Pt2_relaxed.cif,-0.0001277253,-7.656238810439943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi3Pt2_relaxed.cif,-0.30283648,Bi3Pt2,5.0,0.8944271909999159
InvDesFlow-AL-DPO,Bi2Ir_relaxed.cif,0.00057175383,-4.306462508395767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi2Ir_relaxed.cif,-0.084946096,Bi2Ir,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Ca5Si2_relaxed.cif,-0.0018255077,-1.570435975470966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Si2_relaxed.cif,-0.3475138,Ca5Si2,2.857142857142857,1.7261494247992246
InvDesFlow-AL-DPO,Ag4Hg3Cl13_relaxed.cif,1.0009793,-0.0235389046109195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4Hg3Cl13_relaxed.cif,-0.8481171,Ag4Hg3Cl13,2.2,1.16619037896906
InvDesFlow-AL-DPO,Ca2CuPb_relaxed.cif,-0.0015321597,-7.8861084776289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CuPb_relaxed.cif,-0.37554622,Ca2CuPb,9.0,1.7320508075688772
InvDesFlow-AL-DPO,Ag3Bi3P2O11_relaxed.cif,1.0002592,-0.4327246401701977,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3Bi3P2O11_relaxed.cif,-1.7551266,Ag3Bi3P2O11,2.0526315789473686,1.0499967022768424
InvDesFlow-AL-DPO,Ba2AlAu4_relaxed.cif,0.00012832507,-0.0046719174689587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2AlAu4_relaxed.cif,-0.65608597,Ba2AlAu4,3.9285714285714284,2.987217666618069
InvDesFlow-AL-DPO,Ba12CdNi4Bi_relaxed.cif,-0.002619855,-0.296003855807752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba12CdNi4Bi_relaxed.cif,-0.12512597,Ba12CdNi4Bi,2.6666666666666665,2.4037008503093262
InvDesFlow-AL-DPO,Ba3Pr3As2PbBr3_relaxed.cif,0.99702513,-0.00543824997126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Pr3As2PbBr3_relaxed.cif,-1.5726354,Ba3Pr3As2PbBr3,5.0,1.224744871391589
InvDesFlow-AL-DPO,BeNiGeRu_relaxed.cif,-0.0016156882,-1.015895296448378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNiGeRu_relaxed.cif,-0.3828426,BeNiGeRu,8.0,0.0
InvDesFlow-AL-DPO,BeGaNi_relaxed.cif,-0.0019189045,-1.4269891067849225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeGaNi_relaxed.cif,-0.36816186,BeGaNi,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,AsSe11_relaxed.cif,1.0000633,-0.089919812019717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsSe11_relaxed.cif,-0.36174685,AsSe11,1.75,0.4330127018922193
InvDesFlow-AL-DPO,Ba2ErBi6Rh_relaxed.cif,-0.00043861195,-0.2919836269345788,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2ErBi6Rh_relaxed.cif,-0.596447,Ba2ErBi6Rh,4.2,3.6823905279043943
InvDesFlow-AL-DPO,BaSr2AsBr8_relaxed.cif,0.99944293,-6.67740854695533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSr2AsBr8_relaxed.cif,-1.8340026,BaSr2AsBr8,3.0,1.9578900207451218
InvDesFlow-AL-DPO,BaScHSeO6_relaxed.cif,0.99838734,-0.7793148749607387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaScHSeO6_relaxed.cif,-2.3805625,BaScHSeO6,1.8,1.1661903789690602
InvDesFlow-AL-DPO,BaH7O4_relaxed.cif,0.9979522,-2.46978381131769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH7O4_relaxed.cif,-1.72435,BaH7O4,1.6666666666666667,1.3743685418725533
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InvDesFlow-AL-DPO,Ba2SmMoO6_relaxed.cif,1.0000118,-0.0078308416023343,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SmMoO6_relaxed.cif,-3.053968,Ba2SmMoO6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Ag2Sn2TeS6_relaxed.cif,0.99943113,-0.2086927661353232,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Sn2TeS6_relaxed.cif,-0.5402942,Ag2Sn2TeS6,2.6363636363636362,0.7713892158398701
InvDesFlow-AL-DPO,Ba5HPdAu2_relaxed.cif,-0.0009789094,-0.0193896996712016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba5HPdAu2_relaxed.cif,-0.60377926,Ba5HPdAu2,3.4444444444444446,2.454524670486058
InvDesFlow-AL-DPO,Ca3Cd2(AgAu)2_relaxed.cif,-0.0012575015,-7.680520080188776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Cd2(AgAu)2_relaxed.cif,-0.51429284,Ca3Cd2(AgAu)2,5.222222222222222,2.657391276244755
InvDesFlow-AL-DPO,AlGaCu_relaxed.cif,-6.376952e-05,-0.5537022973310667,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGaCu_relaxed.cif,-0.11312924,AlGaCu,9.416666666666666,1.1873172373979173
InvDesFlow-AL-DPO,Ca2Mg2Cd4In2Ag2SnHg5_relaxed.cif,-0.00043519214,-0.3495167535195875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Mg2Cd4In2Ag2SnHg5_relaxed.cif,-0.21390983,Ca2Mg2Cd4In2Ag2SnHg5,5.888888888888889,1.4098419489388356
InvDesFlow-AL-DPO,Ba2Sr3Ca_relaxed.cif,-0.002182722,-7.467389343828279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Sr3Ca_relaxed.cif,-0.02472794,Ba2Sr3Ca,12.0,0.0
InvDesFlow-AL-DPO,Ba2TmSbO6_relaxed.cif,0.996721,-1.5417505347649184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2TmSbO6_relaxed.cif,-3.1037219,Ba2TmSbO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ca2Si2SnIr5_relaxed.cif,0.0008014813,-1.5865746460810504,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Si2SnIr5_relaxed.cif,-0.699667,Ca2Si2SnIr5,4.2,2.039607805437114
InvDesFlow-AL-DPO,Be3Pt_relaxed.cif,-0.0011455826,-2.539887832266972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be3Pt_relaxed.cif,-0.4778914,Be3Pt,12.0,0.0
InvDesFlow-AL-DPO,Ag5As2I9_relaxed.cif,1.000341,-0.0310784059002375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5As2I9_relaxed.cif,-0.40764785,Ag5As2I9,2.75,1.14564392373896
InvDesFlow-AL-DPO,Ag3Sn2Hg_relaxed.cif,-0.00042442232,-0.0125671694585121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3Sn2Hg_relaxed.cif,0.014966726,Ag3Sn2Hg,8.833333333333334,1.0671873729054746
InvDesFlow-AL-DPO,Ca5SmTmTe8_relaxed.cif,1.0002501,-6.036240665783375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5SmTmTe8_relaxed.cif,-1.7158139,Ca5SmTmTe8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Ca3In3Ga2Ni_relaxed.cif,-0.0014273636,-9.914320633860449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3In3Ga2Ni_relaxed.cif,-0.4676484,Ca3In3Ga2Ni,6.0,2.160246899469287
InvDesFlow-AL-DPO,Ba11Ca9_relaxed.cif,-0.0020972863,-9.724916579640797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba11Ca9_relaxed.cif,-0.045607477,Ba11Ca9,8.0,0.0
InvDesFlow-AL-DPO,BaZn2Ag_relaxed.cif,-0.0017209314,-5.5421854771400745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaZn2Ag_relaxed.cif,-0.26799977,BaZn2Ag,6.5,0.8660254037844386
InvDesFlow-AL-DPO,BaCaF3_relaxed.cif,0.0010415465,-1.704877765191398,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaF3_relaxed.cif,-3.861012,BaCaF3,3.6,2.5768197453450257
InvDesFlow-AL-DPO,Al3Bi13_relaxed.cif,0.0021228343,-0.3055972110560174,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Bi13_relaxed.cif,-0.0523047,Al3Bi13,3.5,1.9039432764659772
InvDesFlow-AL-DPO,AsPd2Pb_relaxed.cif,0.0003396459,-2.4935398693258257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPd2Pb_relaxed.cif,-0.30876577,AsPd2Pb,3.75,1.299038105676658
InvDesFlow-AL-DPO,Ca2B7Rh4_relaxed.cif,-0.0006624013,4.9357463116921664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2B7Rh4_relaxed.cif,-0.49675375,Ca2B7Rh4,3.8461538461538463,1.7908379579727411
InvDesFlow-AL-DPO,Ca6AsPb3_relaxed.cif,-0.0013741925,-0.5806083243108408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca6AsPb3_relaxed.cif,-0.72538173,Ca6AsPb3,4.6,2.4166091947189146
InvDesFlow-AL-DPO,Bi2PH3S8_relaxed.cif,0.99939513,-0.2341219304884584,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi2PH3S8_relaxed.cif,-0.53173506,Bi2PH3S8,1.5714285714285714,0.9793792286287207
InvDesFlow-AL-DPO,AlVCoRhN_relaxed.cif,-0.0006540641,-3.094332802162301,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlVCoRhN_relaxed.cif,-0.56853926,AlVCoRhN,4.4,3.8781438859330635
InvDesFlow-AL-DPO,Ca2Tl6InHg3_relaxed.cif,-0.00032411888,-0.3073901081635687,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tl6InHg3_relaxed.cif,-0.22677436,Ca2Tl6InHg3,8.75,1.5877132402714709
InvDesFlow-AL-DPO,Al2CuIrPt2_relaxed.cif,0.00056457147,-1.2477213922742412,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2CuIrPt2_relaxed.cif,-0.6751126,Al2CuIrPt2,6.5,4.349329450233296
InvDesFlow-AL-DPO,BaCa(SnAu)2_relaxed.cif,0.00023994967,-6.03633946655006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa(SnAu)2_relaxed.cif,-0.7489792,BaCa(SnAu)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,BaGa3Pt2_relaxed.cif,-0.0005719438,-0.5341454315378886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGa3Pt2_relaxed.cif,-0.76283,BaGa3Pt2,7.0,5.0
InvDesFlow-AL-DPO,BaInHgF6_relaxed.cif,0.9991199,-4.228988903447512,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaInHgF6_relaxed.cif,-2.938009,BaInHgF6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,BaSrSn3I13_relaxed.cif,1.0003506,-0.7828114201829136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrSn3I13_relaxed.cif,-1.0123649,BaSrSn3I13,2.2222222222222223,1.3562839573037448
InvDesFlow-AL-DPO,Be2Ni5Pd4_relaxed.cif,-0.00083306804,-0.5329212800099279,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be2Ni5Pd4_relaxed.cif,-0.25015128,Be2Ni5Pd4,4.545454545454546,2.606412943060264
InvDesFlow-AL-DPO,AlCdNi2_relaxed.cif,0.0004233308,-9.606187627903709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCdNi2_relaxed.cif,-0.34792572,AlCdNi2,7.0,3.3166247903554
InvDesFlow-AL-DPO,Ba8NaSrTl5Bi_relaxed.cif,-0.0015424043,-0.0084181991223951,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8NaSrTl5Bi_relaxed.cif,-0.38976055,Ba8NaSrTl5Bi,5.0,1.9039432764659772
InvDesFlow-AL-DPO,BaSrMn3O4F9_relaxed.cif,1.0008818,-0.0723055893079042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrMn3O4F9_relaxed.cif,-2.715578,BaSrMn3O4F9,2.2222222222222223,2.0697706677996837
InvDesFlow-AL-DPO,Al4Pt5Au_relaxed.cif,0.00012152642,-9.990723655781421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al4Pt5Au_relaxed.cif,-0.8354062,Al4Pt5Au,6.0,1.2649110640673518
InvDesFlow-AL-DPO,Al2CrFe4Si_relaxed.cif,-0.00031837076,-0.0841573444543245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2CrFe4Si_relaxed.cif,-0.29002866,Al2CrFe4Si,5.125,3.75624480032918
InvDesFlow-AL-DPO,Ca3La2Nd_relaxed.cif,-0.0013491511,-0.0122540749665309,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3La2Nd_relaxed.cif,0.021830812,Ca3La2Nd,12.0,0.0
InvDesFlow-AL-DPO,BaLi(GePt)2_relaxed.cif,-0.0013836026,-9.570991323377621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi(GePt)2_relaxed.cif,-0.741428,BaLi(GePt)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,Ba2TiInTe5_relaxed.cif,0.9985423,-0.1342798782258261,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2TiInTe5_relaxed.cif,-1.2711029,Ba2TiInTe5,3.5555555555555554,2.1140330656044943
InvDesFlow-AL-DPO,BaLi2Dy_relaxed.cif,-0.002085723,-1.49511012659344e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLi2Dy_relaxed.cif,0.1463584,BaLi2Dy,7.0,3.3166247903554
InvDesFlow-AL-DPO,BaAl2Sn_relaxed.cif,0.0020626374,-2.066517423199892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAl2Sn_relaxed.cif,-0.32239127,BaAl2Sn,5.25,5.629165124598851
InvDesFlow-AL-DPO,Ca3Eu3GaSb2_relaxed.cif,-0.002029255,-5.244443117902172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Eu3GaSb2_relaxed.cif,-0.82842314,Ca3Eu3GaSb2,5.666666666666667,1.8856180831641267
InvDesFlow-AL-DPO,BaMgI_relaxed.cif,-0.0010966025,-5.611526439141013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMgI_relaxed.cif,-1.0557125,BaMgI,3.0,0.0
InvDesFlow-AL-DPO,Ba3SrPt_relaxed.cif,-0.0005104318,-4.8608286559281184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3SrPt_relaxed.cif,-0.39084446,Ba3SrPt,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2Tl2GaHg4_relaxed.cif,-0.00065718964,-0.1184658981823458,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Tl2GaHg4_relaxed.cif,-0.37766737,Ba2Tl2GaHg4,4.222222222222222,3.083208205669246
InvDesFlow-AL-DPO,BaGe2PdRh_relaxed.cif,0.0005553737,-0.0239029232177882,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaGe2PdRh_relaxed.cif,-0.69289756,BaGe2PdRh,6.4,4.800000000000001
InvDesFlow-AL-DPO,Ag2Sn3Te10_relaxed.cif,0.0025808997,-0.0868465536843377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2Sn3Te10_relaxed.cif,-0.32183668,Ag2Sn3Te10,3.3333333333333335,0.6992058987801011
InvDesFlow-AL-DPO,BaAlAg2_relaxed.cif,-0.00079749525,-4.2772564407908914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAlAg2_relaxed.cif,-0.28068662,BaAlAg2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Bi2H2Se7_relaxed.cif,0.99914515,-0.308660596250596,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi2H2Se7_relaxed.cif,-0.45793054,Bi2H2Se7,1.5454545454545454,0.7820295697311479
InvDesFlow-AL-DPO,BaEr(PbCl4)2_relaxed.cif,1.0017786,-0.2411754550369782,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaEr(PbCl4)2_relaxed.cif,-2.2436802,BaEr(PbCl4)2,3.0,2.23606797749979
InvDesFlow-AL-DPO,Al7In5Ag4_relaxed.cif,8.106232e-05,-0.0165712435274274,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al7In5Ag4_relaxed.cif,-0.03362657,Al7In5Ag4,6.625,1.4086784586980805
InvDesFlow-AL-DPO,AlBr5_relaxed.cif,0.99594927,-0.2016232732253177,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlBr5_relaxed.cif,-1.2000207,AlBr5,1.5555555555555556,1.11665284679121
InvDesFlow-AL-DPO,BeNiIrRh_relaxed.cif,-0.0018646307,-1.0236095010098054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNiIrRh_relaxed.cif,-0.31626576,BeNiIrRh,8.0,0.0
InvDesFlow-AL-DPO,BaCa2Al_relaxed.cif,-0.0019251704,-1.0100770374801589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCa2Al_relaxed.cif,-0.044704705,BaCa2Al,5.5,2.0615528128088303
InvDesFlow-AL-DPO,Ba2CeSbO6_relaxed.cif,0.00028372183,-2.0164333971747435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CeSbO6_relaxed.cif,-3.092705,Ba2CeSbO6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Ca2Si4PdPt3_relaxed.cif,-0.00028219074,-1.251562743449357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Si4PdPt3_relaxed.cif,-0.9184904,Ca2Si4PdPt3,6.8,4.621688003316537
InvDesFlow-AL-DPO,AgRhI4_relaxed.cif,1.0045731,-0.0244125697497071,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgRhI4_relaxed.cif,-0.41492558,AgRhI4,3.0,1.5275252316519468
InvDesFlow-AL-DPO,Ca(Ag3Au2)2_relaxed.cif,-0.00096820295,-1.651416011962031,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(Ag3Au2)2_relaxed.cif,-0.16099885,Ca(Ag3Au2)2,9.636363636363637,2.49627822140836
InvDesFlow-AL-DPO,BaCdPt_relaxed.cif,-0.0012749098,-6.104262343966187e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdPt_relaxed.cif,-0.6574524,BaCdPt,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ba2Zn4HgAu3_relaxed.cif,-0.00038466603,-0.0212034050080707,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Zn4HgAu3_relaxed.cif,-0.4883391,Ba2Zn4HgAu3,7.0,5.019960159204453
InvDesFlow-AL-DPO,Ba2Ag3_relaxed.cif,-1.6570091e-05,-0.3914583821198929,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ag3_relaxed.cif,-0.30488974,Ba2Ag3,5.2,2.3151673805580453
InvDesFlow-AL-DPO,AlAg5_relaxed.cif,0.00067561865,-0.0141704950632362,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlAg5_relaxed.cif,-0.028533667,AlAg5,11.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,Ca2La(CdHg)4_relaxed.cif,-0.00075655803,-0.0178577042649657,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2La(CdHg)4_relaxed.cif,-0.3755263,Ca2La(CdHg)4,8.454545454545455,1.304790917673393
InvDesFlow-AL-DPO,Ba3(CdSn)4_relaxed.cif,0.00025046617,-7.560040661178649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3(CdSn)4_relaxed.cif,-0.49120855,Ba3(CdSn)4,6.363636363636363,4.354156369028381
InvDesFlow-AL-DPO,AlFe17_relaxed.cif,-0.0011073574,-1.4689741756043588e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFe17_relaxed.cif,-0.062254146,AlFe17,8.0,0.0
InvDesFlow-AL-DPO,Ba_relaxed.cif,-0.0018554479,-3.3431338850220774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba_relaxed.cif,-0.06586843,Ba,10.0,0.0
InvDesFlow-AL-DPO,Al9VNi_relaxed.cif,0.00050318614,-2.067488429291397,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al9VNi_relaxed.cif,-0.2804257,Al9VNi,6.0,2.3741027013091993
InvDesFlow-AL-DPO,Ba2Al3Cd_relaxed.cif,-0.00068600476,-0.0422499593516026,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Al3Cd_relaxed.cif,-0.24101533,Ba2Al3Cd,6.0,4.242640687119285
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InvDesFlow-AL-DPO,Au3Br5_relaxed.cif,0.0003670454,-8.278963826437174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Au3Br5_relaxed.cif,-0.48733073,Au3Br5,2.25,0.9013878188659973
InvDesFlow-AL-DPO,Al3Co2_relaxed.cif,8.387491e-05,-8.740503839760016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al3Co2_relaxed.cif,-0.5648625,Al3Co2,6.4,1.3564659966250536
InvDesFlow-AL-DPO,Ca2ZnSn2Pd_relaxed.cif,-6.324798e-05,-0.0272991079469639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ZnSn2Pd_relaxed.cif,-0.66575384,Ca2ZnSn2Pd,6.0,3.559026084010437
InvDesFlow-AL-DPO,Ba2Ag_relaxed.cif,-0.0001353845,9.578828386515061e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ag_relaxed.cif,-0.24394868,Ba2Ag,2.6666666666666665,0.4714045207910317
InvDesFlow-AL-DPO,BaNa(SnI4)2_relaxed.cif,0.99935126,-0.0758270936957247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa(SnI4)2_relaxed.cif,-1.0418835,BaNa(SnI4)2,2.6666666666666665,1.5986105077709065
InvDesFlow-AL-DPO,Ba2SrMg_relaxed.cif,-0.0022833087,-5.9281202875791256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2SrMg_relaxed.cif,-0.030809596,Ba2SrMg,7.25,3.112474899497183
InvDesFlow-AL-DPO,BaH15(NO)2_relaxed.cif,0.999753,-0.4590454390701918,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaH15(NO)2_relaxed.cif,-0.6722969,BaH15(NO)2,1.45,0.9733961166965892
InvDesFlow-AL-DPO,BP2O7_relaxed.cif,1.0019475,-1.148114319274542,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BP2O7_relaxed.cif,-2.459093,BP2O7,2.15,0.9630680142129112
InvDesFlow-AL-DPO,BaSrCaMg_relaxed.cif,-0.0022200197,-7.889206030095485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSrCaMg_relaxed.cif,-0.037338212,BaSrCaMg,8.0,0.0
InvDesFlow-AL-DPO,BaIn5_relaxed.cif,-0.00065013394,-0.2296486499099003,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn5_relaxed.cif,-0.29683882,BaIn5,8.333333333333334,2.2110831935702664
InvDesFlow-AL-DPO,Ag5Au_relaxed.cif,-0.00050608814,-5.0286984376652987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag5Au_relaxed.cif,-0.006128967,Ag5Au,12.0,0.0
InvDesFlow-AL-DPO,AsSe3_relaxed.cif,1.0005617,-0.0893308134954348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsSe3_relaxed.cif,-0.27981868,AsSe3,2.0,0.5
InvDesFlow-AL-DPO,BaNa2Sn5Rh_relaxed.cif,-0.00010078773,-0.0521967824587928,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2Sn5Rh_relaxed.cif,-0.44260612,BaNa2Sn5Rh,3.888888888888889,3.177855476905576
InvDesFlow-AL-DPO,Ca2Mo(HO2)4_relaxed.cif,0.9990066,-1.0194933682707947,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Mo(HO2)4_relaxed.cif,-2.0658007,Ca2Mo(HO2)4,2.2,1.8690461025168246
InvDesFlow-AL-DPO,BaCaGaMoO6_relaxed.cif,0.99993277,-0.907493423053986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaGaMoO6_relaxed.cif,-2.615951,BaCaGaMoO6,3.6,2.0099751242241783
InvDesFlow-AL-DPO,AgRh_relaxed.cif,-0.00046184286,-1.0732130323523052e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgRh_relaxed.cif,0.1499123,AgRh,12.0,0.0
InvDesFlow-AL-DPO,Ag2AuI5_relaxed.cif,0.9988754,-0.3919113180610494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag2AuI5_relaxed.cif,-0.44820973,Ag2AuI5,3.0,0.8660254037844386
InvDesFlow-AL-DPO,Ca5Cd2F13_relaxed.cif,1.0001973,-2.854452807611616,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5Cd2F13_relaxed.cif,-3.7117958,Ca5Cd2F13,3.85,1.3518505834595773
InvDesFlow-AL-DPO,BeZnF4_relaxed.cif,1.0038202,-0.3140661934613474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeZnF4_relaxed.cif,-2.9462757,BeZnF4,2.0,1.0
InvDesFlow-AL-DPO,AlFe7GeMo_relaxed.cif,-0.00015331805,-1.5271233642163045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlFe7GeMo_relaxed.cif,-0.08690888,AlFe7GeMo,8.0,0.0
InvDesFlow-AL-DPO,AuBr4_relaxed.cif,-0.002295997,-1.2957886569851486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuBr4_relaxed.cif,-0.546634,AuBr4,2.0,1.0954451150103321
InvDesFlow-AL-DPO,Ca2CdIr_relaxed.cif,-0.00022240728,-6.974799515570094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2CdIr_relaxed.cif,-0.28699172,Ca2CdIr,7.0,3.3166247903554
InvDesFlow-AL-DPO,Ca2NiPb8_relaxed.cif,-0.0010154061,-0.275057452151209,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2NiPb8_relaxed.cif,-0.19805288,Ca2NiPb8,5.454545454545454,5.140987460217707
InvDesFlow-AL-DPO,AsPH3O7_relaxed.cif,1.0003091,-1.7194754082913335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsPH3O7_relaxed.cif,-1.6287525,AsPH3O7,1.5833333333333333,1.1149240133549712
InvDesFlow-AL-DPO,Ca2Tl2Zn_relaxed.cif,-0.0016443357,-8.968357488009133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Tl2Zn_relaxed.cif,-0.3497545,Ca2Tl2Zn,4.8,3.54400902933387
InvDesFlow-AL-DPO,Be4ReW_relaxed.cif,-0.00030566007,-1.7902496323732198e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be4ReW_relaxed.cif,-0.35165828,Be4ReW,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Al2Fe13_relaxed.cif,-0.00055478513,-1.418426929175315e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al2Fe13_relaxed.cif,-0.11681794,Al2Fe13,8.266666666666667,0.6798692684790381
InvDesFlow-AL-DPO,AlBiAu9_relaxed.cif,0.000368163,-0.0129725111925837,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlBiAu9_relaxed.cif,-0.08925458,AlBiAu9,7.181818181818182,2.5160640914723724
InvDesFlow-AL-DPO,Ca2Ce(SmSe2)3_relaxed.cif,-0.00027423352,-6.554508572245678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Ce(SmSe2)3_relaxed.cif,-2.1075957,Ca2Ce(SmSe2)3,6.0,0.0
InvDesFlow-AL-DPO,AlGaNiRh_relaxed.cif,-0.0011186227,-0.9326258353551892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlGaNiRh_relaxed.cif,-0.7163378,AlGaNiRh,8.0,0.0
InvDesFlow-AL-DPO,Ba(CdBi)2_relaxed.cif,-0.0025495365,-0.2177191420110638,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(CdBi)2_relaxed.cif,-0.43917736,Ba(CdBi)2,4.4,0.7999999999999999
InvDesFlow-AL-DPO,Ba6TlPd2Pt_relaxed.cif,0.0008265078,-6.352240978714943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6TlPd2Pt_relaxed.cif,-0.5136126,Ba6TlPd2Pt,4.4,1.3564659966250536
InvDesFlow-AL-DPO,Ba2DyCdSe5_relaxed.cif,0.99961627,-1.2378612909741369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2DyCdSe5_relaxed.cif,-1.8144518,Ba2DyCdSe5,3.888888888888889,2.23330569358242
InvDesFlow-AL-DPO,Ca(Zn2Cd3)2_relaxed.cif,-0.0012776703,-0.5164229668668091,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(Zn2Cd3)2_relaxed.cif,-0.13662437,Ca(Zn2Cd3)2,5.2727272727272725,2.956991994052835
InvDesFlow-AL-DPO,Al5Se13_relaxed.cif,0.9993974,-0.8519554980553137,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al5Se13_relaxed.cif,-0.9038776,Al5Se13,2.8333333333333335,1.2583057392117916
InvDesFlow-AL-DPO,Ba8HgAsPdRh_relaxed.cif,-0.0014856271,-2.1512259785663025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8HgAsPdRh_relaxed.cif,-0.5018089,Ba8HgAsPdRh,3.8333333333333335,1.5723301886761005
InvDesFlow-AL-DPO,BaMn(PS4)2_relaxed.cif,1.0023258,-1.1382749200898588e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaMn(PS4)2_relaxed.cif,-1.0116615,BaMn(PS4)2,2.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,Ba(NdSe2)2_relaxed.cif,0.99884427,-1.0980327746447605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(NdSe2)2_relaxed.cif,-2.2269673,Ba(NdSe2)2,4.285714285714286,1.5779087167410373
InvDesFlow-AL-DPO,BaNa2NiBr8_relaxed.cif,0.99944365,-0.0139366596637432,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa2NiBr8_relaxed.cif,-1.5860094,BaNa2NiBr8,2.8333333333333335,2.511086528886561
InvDesFlow-AL-DPO,BHPbCO5_relaxed.cif,0.99980617,-0.8928415784176769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BHPbCO5_relaxed.cif,-1.9750162,BHPbCO5,1.7777777777777777,0.9162456945817024
InvDesFlow-AL-DPO,AuBr6_relaxed.cif,0.000130862,-0.6395676897808186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuBr6_relaxed.cif,-0.5442087,AuBr6,2.0,0.9258200997725514
InvDesFlow-AL-DPO,BaAu4_relaxed.cif,0.00012858585,-0.1713944758611166,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAu4_relaxed.cif,-0.5140008,BaAu4,7.2,3.4292856398964493
InvDesFlow-AL-DPO,BiTe2(PPd3)2_relaxed.cif,0.0005800575,-0.0783641651136916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiTe2(PPd3)2_relaxed.cif,-0.49160716,BiTe2(PPd3)2,3.4545454545454546,2.147456692912312
InvDesFlow-AL-DPO,BeNiOs_relaxed.cif,-0.0010518581,-0.0906704518686819,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeNiOs_relaxed.cif,-0.25958532,BeNiOs,8.0,3.265986323710904
InvDesFlow-AL-DPO,Ba2Ga3Pt2_relaxed.cif,-0.00039685518,-6.480408336074445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ga3Pt2_relaxed.cif,-0.75217557,Ba2Ga3Pt2,4.857142857142857,0.3499271061118826
InvDesFlow-AL-DPO,AuI_relaxed.cif,-0.0016133897,-0.3506737932061602,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AuI_relaxed.cif,-0.16735362,AuI,3.0,1.0
InvDesFlow-AL-DPO,C2OF7_relaxed.cif,1.0004077,-0.8139998032312019,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/C2OF7_relaxed.cif,-2.0249877,C2OF7,1.6,1.2
InvDesFlow-AL-DPO,Ba2H_relaxed.cif,0.9963255,-1.893084048216029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2H_relaxed.cif,-0.34371567,Ba2H,2.3333333333333335,0.7888106377466155
InvDesFlow-AL-DPO,BaIn4AgPd2_relaxed.cif,-0.0005757399,-3.964707135389656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaIn4AgPd2_relaxed.cif,-0.42733514,BaIn4AgPd2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Ca3Rh7Pb_relaxed.cif,-0.0023901835,-0.0371899655534577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca3Rh7Pb_relaxed.cif,-0.3538131,Ca3Rh7Pb,8.0,4.0451991747794525
InvDesFlow-AL-DPO,BaSnRh_relaxed.cif,0.0014622808,-0.3372989543619807,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSnRh_relaxed.cif,-0.64994895,BaSnRh,5.333333333333333,1.885618083164127
InvDesFlow-AL-DPO,BO3F4_relaxed.cif,0.99759614,-0.1595297534125288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BO3F4_relaxed.cif,-1.7357339,BO3F4,1.5,1.0
InvDesFlow-AL-DPO,Ca2Pr3SmIn2_relaxed.cif,-0.0006488338,-4.8377218836272446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2Pr3SmIn2_relaxed.cif,-0.27119255,Ca2Pr3SmIn2,12.0,0.0
InvDesFlow-AL-DPO,AlInNi4_relaxed.cif,0.000102087855,-1.001278795144515e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlInNi4_relaxed.cif,-0.2734757,AlInNi4,9.166666666666666,2.2669117514559076
InvDesFlow-AL-DPO,Ca2InHg_relaxed.cif,-0.0019304939,-7.152297423013555e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2InHg_relaxed.cif,-0.4990569,Ca2InHg,8.0,0.0
InvDesFlow-AL-DPO,BaNaHg10_relaxed.cif,-0.002137024,-2.9179187956924265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNaHg10_relaxed.cif,-0.24957363,BaNaHg10,7.166666666666667,2.229848026709942
InvDesFlow-AL-DPO,BaB(H3O4)2_relaxed.cif,0.9981288,-0.1975907836475744,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaB(H3O4)2_relaxed.cif,-1.6380144,BaB(H3O4)2,1.5,1.224744871391589
InvDesFlow-AL-DPO,Ba3(NaSn)4_relaxed.cif,-0.0012881979,-5.45239171296653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3(NaSn)4_relaxed.cif,-0.44757932,Ba3(NaSn)4,5.818181818181818,3.3795691446256555
InvDesFlow-AL-DPO,AgH4N_relaxed.cif,1.0001028,-0.108599159431931,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AgH4N_relaxed.cif,-0.37238777,AgH4N,1.8333333333333333,1.21335164821342
InvDesFlow-AL-DPO,Ba4H3(O3F)2_relaxed.cif,0.9993129,-0.6096682634729129,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4H3(O3F)2_relaxed.cif,-2.6860116,Ba4H3(O3F)2,2.6,2.1540659228538015
InvDesFlow-AL-DPO,Ca6CdHg2_relaxed.cif,0.00037325174,-0.1524301536658124,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca6CdHg2_relaxed.cif,-0.3499779,Ca6CdHg2,5.666666666666667,2.160246899469287
InvDesFlow-AL-DPO,CO2_relaxed.cif,0.9984431,-1.74258127543162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/CO2_relaxed.cif,-0.9867027,CO2,1.3333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Ag3Sn3Se8_relaxed.cif,0.0013315976,-8.005926859794968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag3Sn3Se8_relaxed.cif,-0.27345467,Ag3Sn3Se8,4.285714285714286,0.9583148474999098
InvDesFlow-AL-DPO,BaLiZnPd_relaxed.cif,-0.001810573,-0.0465280661740899,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaLiZnPd_relaxed.cif,-0.4629479,BaLiZnPd,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Ca2In3Co2_relaxed.cif,-0.0005970411,-1.3033288837090408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2In3Co2_relaxed.cif,-0.17801999,Ca2In3Co2,3.4285714285714284,1.9166296949998198
InvDesFlow-AL-DPO,AlTlGePbO6_relaxed.cif,1.0005245,-0.2084333545612846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlTlGePbO6_relaxed.cif,-2.0186386,AlTlGePbO6,2.1,1.1357816691600546
InvDesFlow-AL-DPO,Ba8LiZn3_relaxed.cif,0.014934182,-0.6319360370148388,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba8LiZn3_relaxed.cif,-0.06486598,Ba8LiZn3,3.1666666666666665,1.1426091000668408
InvDesFlow-AL-DPO,BaAl5In7_relaxed.cif,-0.00023330003,-0.0134271874764412,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAl5In7_relaxed.cif,-0.1545726,BaAl5In7,8.23076923076923,2.4227716535420956
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InvDesFlow-AL-DPO,BiH3F8_relaxed.cif,1.0007721,-2.517350825843912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BiH3F8_relaxed.cif,-1.9333571,BiH3F8,1.6666666666666667,1.3743685418725533
InvDesFlow-AL-DPO,BaNa5Sr_relaxed.cif,-0.0024133772,-1.073110701734619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaNa5Sr_relaxed.cif,-0.0015723854,BaNa5Sr,8.714285714285714,2.2497165354319457
InvDesFlow-AL-DPO,Ca4Hg(Bi2Au)2_relaxed.cif,-0.00013684481,-6.121968426783452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4Hg(Bi2Au)2_relaxed.cif,-0.6955718,Ca4Hg(Bi2Au)2,3.272727272727273,2.4155145919248038
InvDesFlow-AL-DPO,Ca2FeNi2Pt_relaxed.cif,-0.0015246272,-1.0410709954098897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2FeNi2Pt_relaxed.cif,-0.3463564,Ca2FeNi2Pt,9.166666666666666,4.487637339278753
InvDesFlow-AL-DPO,Be4NbCoPtRh_relaxed.cif,-0.001417689,-2.266784849265931,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be4NbCoPtRh_relaxed.cif,-0.52665967,Be4NbCoPtRh,6.875,1.165922381636102
InvDesFlow-AL-DPO,Al10Mo_relaxed.cif,0.0019377097,-1.2400206721298898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Al10Mo_relaxed.cif,-0.16358237,Al10Mo,11.818181818181818,0.385694607919935
InvDesFlow-AL-DPO,BaCdAgPb_relaxed.cif,-0.00073855,-0.0212751519677223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCdAgPb_relaxed.cif,-0.37640536,BaCdAgPb,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Ba(NaPb)2_relaxed.cif,-0.001668293,-0.8447758780692326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba(NaPb)2_relaxed.cif,-0.3402558,Ba(NaPb)2,7.9,2.808914381037628
InvDesFlow-AL-DPO,Ag4BiS6_relaxed.cif,0.9998255,-0.2130995975203332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ag4BiS6_relaxed.cif,-0.43517563,Ag4BiS6,3.3636363636363638,1.1499191491521379
InvDesFlow-AL-DPO,BaCaSbAu2_relaxed.cif,0.00016475841,-0.0289366349213592,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaCaSbAu2_relaxed.cif,-0.9128083,BaCaSbAu2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Ca5SmZnAg3_relaxed.cif,-0.0013203882,-8.841463570313642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca5SmZnAg3_relaxed.cif,-0.26498482,Ca5SmZnAg3,7.6,2.154065922853802
InvDesFlow-AL-DPO,Ca2LaSnN_relaxed.cif,0.00027297065,-1.1362435893378617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2LaSnN_relaxed.cif,-1.041756,Ca2LaSnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ba2CaRh_relaxed.cif,-0.0014446527,-0.0246235645721463,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2CaRh_relaxed.cif,-0.2564277,Ba2CaRh,3.0,1.7320508075688772
InvDesFlow-AL-DPO,BaAgSe2N2ClO11_relaxed.cif,1.0015414,-0.4273136150370318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaAgSe2N2ClO11_relaxed.cif,-1.2455425,BaAgSe2N2ClO11,1.8333333333333333,1.8633899812498247
InvDesFlow-AL-DPO,Ba4ZnSi3Ge_relaxed.cif,-0.00022355467,-0.0323824314710329,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba4ZnSi3Ge_relaxed.cif,-0.41345695,Ba4ZnSi3Ge,4.444444444444445,2.3622546250521443
InvDesFlow-AL-DPO,Bi4Au3_relaxed.cif,-0.0005322993,-0.0102004688758922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Bi4Au3_relaxed.cif,-0.111848414,Bi4Au3,5.214285714285714,1.520271189556626
InvDesFlow-AL-DPO,Ba2Ga2N_relaxed.cif,-0.0007201396,-9.95647922700522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2Ga2N_relaxed.cif,-0.63770753,Ba2Ga2N,1.8,0.7483314773547883
InvDesFlow-AL-DPO,Ba6HgBiAsCl_relaxed.cif,0.99474204,-0.0034167432978732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba6HgBiAsCl_relaxed.cif,-1.1395205,Ba6HgBiAsCl,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Ca2BrN_relaxed.cif,0.99973214,-1.959025542662185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2BrN_relaxed.cif,-1.5250876,Ca2BrN,4.5,1.5
InvDesFlow-AL-DPO,Ba2BeH2Pt7_relaxed.cif,-0.0014780723,-0.9481762246505304,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2BeH2Pt7_relaxed.cif,-0.59966075,Ba2BeH2Pt7,2.3333333333333335,1.4337208778404378
InvDesFlow-AL-DPO,AsAu3_relaxed.cif,-0.0007666126,-1.325317763774009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AsAu3_relaxed.cif,0.08934623,AsAu3,12.0,0.0
InvDesFlow-AL-DPO,Ca4CdH9_relaxed.cif,1.0002629,-8.369114764835869,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca4CdH9_relaxed.cif,-0.55889225,Ca4CdH9,3.642857142857143,1.9859198249225491
InvDesFlow-AL-DPO,Ca(InBr2)2_relaxed.cif,0.99915266,-1.0218788169381836,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca(InBr2)2_relaxed.cif,-1.5856869,Ca(InBr2)2,3.4285714285714284,2.2587697572631282
InvDesFlow-AL-DPO,Ca2InPtN_relaxed.cif,-0.002322957,-0.6803550996376059,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2InPtN_relaxed.cif,-0.7690792,Ca2InPtN,3.4,2.8
InvDesFlow-AL-DPO,Ba2InGe3Pd4_relaxed.cif,0.00026746094,-7.576187012119115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba2InGe3Pd4_relaxed.cif,-0.6732495,Ba2InGe3Pd4,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ba3Ca3NiHg2_relaxed.cif,-0.0012655854,-0.036596886724736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Ca3NiHg2_relaxed.cif,-0.2943287,Ba3Ca3NiHg2,5.0,2.581988897471611
InvDesFlow-AL-DPO,BaSb2Ir_relaxed.cif,-0.00021777302,-5.997310940885833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaSb2Ir_relaxed.cif,-0.78888893,BaSb2Ir,6.25,5.261891294962297
InvDesFlow-AL-DPO,Ca2MgSn2_relaxed.cif,-0.0012979917,-5.045966648322188e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2MgSn2_relaxed.cif,-0.5634632,Ca2MgSn2,4.8,1.8330302779823362
InvDesFlow-AL-DPO,Be3SnCl12_relaxed.cif,0.99950624,-0.4685872672405498,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Be3SnCl12_relaxed.cif,-1.5882903,Be3SnCl12,1.875,1.0532687216470449
InvDesFlow-AL-DPO,Ba3Ca2_relaxed.cif,-0.0019898862,-1.1005804393599908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ba3Ca2_relaxed.cif,-0.059980676,Ba3Ca2,6.0,1.0954451150103321
InvDesFlow-AL-DPO,BaBeNiGe2_relaxed.cif,-0.0015946478,-0.1991969376793007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BaBeNiGe2_relaxed.cif,-0.44314316,BaBeNiGe2,6.0,2.1908902300206643
InvDesFlow-AL-DPO,AlCo2Ni_relaxed.cif,0.000132408,-1.221116218424614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlCo2Ni_relaxed.cif,-0.33783677,AlCo2Ni,12.0,0.0
InvDesFlow-AL-DPO,AlHF4_relaxed.cif,1.0007837,-0.6272562811459917,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/AlHF4_relaxed.cif,-3.231491,AlHF4,2.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,Ca2ScAg_relaxed.cif,-0.0010523722,-0.0723396799541845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/Ca2ScAg_relaxed.cif,-0.14959154,Ca2ScAg,5.5,2.0615528128088303
InvDesFlow-AL-DPO,BeReOsRh_relaxed.cif,-0.0016662478,-0.1737715572697294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part0/BeReOsRh_relaxed.cif,-0.28713626,BeReOsRh,8.0,2.8284271247461903
InvDesFlow-AL-DPO,CsZnAgPbBr7_relaxed.cif,0.9989575,-0.0641424164816172,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsZnAgPbBr7_relaxed.cif,-1.25515,CsZnAgPbBr7,2.5454545454545454,1.776801844153824
InvDesFlow-AL-DPO,DyCuIrRu_relaxed.cif,-0.00012025237,-2.215223352008138,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCuIrRu_relaxed.cif,-0.30217648,DyCuIrRu,10.0,0.0
InvDesFlow-AL-DPO,CsLiMgTe2_relaxed.cif,0.9981655,-0.6528305966609199,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiMgTe2_relaxed.cif,-1.2321131,CsLiMgTe2,4.8,1.6000000000000003
InvDesFlow-AL-DPO,ErHgPd_relaxed.cif,0.00013290346,-5.45641311745623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErHgPd_relaxed.cif,-0.70132506,ErHgPd,5.0,0.816496580927726
InvDesFlow-AL-DPO,CsAl2Zn_relaxed.cif,-0.00091487914,-0.7306927859060685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAl2Zn_relaxed.cif,-0.09077041,CsAl2Zn,8.0,3.4641016151377544
InvDesFlow-AL-DPO,CsAg3Br8_relaxed.cif,0.9991267,-0.0250895781513494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAg3Br8_relaxed.cif,-0.79778385,CsAg3Br8,2.75,1.6393596310755
InvDesFlow-AL-DPO,CsFe2PbI8_relaxed.cif,1.0001191,-0.0309542816413691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsFe2PbI8_relaxed.cif,-0.7933748,CsFe2PbI8,2.5,2.327373340628157
InvDesFlow-AL-DPO,Dy2Ho(ZnIn)2_relaxed.cif,-0.0006070137,-1.3745504636577128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Ho(ZnIn)2_relaxed.cif,-0.39940822,Dy2Ho(ZnIn)2,6.285714285714286,4.095791767666129
InvDesFlow-AL-DPO,DyHo4Er_relaxed.cif,-0.00084367767,-0.3838832916842691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHo4Er_relaxed.cif,0.013261855,DyHo4Er,12.0,0.0
InvDesFlow-AL-DPO,CsIn3Pt_relaxed.cif,-0.0011042878,-0.5077855914577688,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsIn3Pt_relaxed.cif,-0.29232225,CsIn3Pt,4.8,3.919183588453085
InvDesFlow-AL-DPO,Cs4Na2PtAu3_relaxed.cif,-0.0006748438,-0.003547051576835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Na2PtAu3_relaxed.cif,-0.27957997,Cs4Na2PtAu3,4.0,2.449489742783178
InvDesFlow-AL-DPO,DyEr3H_relaxed.cif,-0.0005787872,-1.669021046671149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyEr3H_relaxed.cif,-0.18449634,DyEr3H,4.8,3.919183588453085
InvDesFlow-AL-DPO,Cs4GaHgBi4_relaxed.cif,-0.0006891899,-6.46101682997565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4GaHgBi4_relaxed.cif,-0.37278026,Cs4GaHgBi4,4.0,2.5298221281347035
InvDesFlow-AL-DPO,Cs3Na(GaI3)2_relaxed.cif,0.9981173,-0.2339897197253141,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Na(GaI3)2_relaxed.cif,-1.3128718,Cs3Na(GaI3)2,3.5,1.848422751068236
InvDesFlow-AL-DPO,DySi2Ni3_relaxed.cif,-0.00084538385,-1.8921121619459644,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySi2Ni3_relaxed.cif,-0.7660867,DySi2Ni3,7.0,5.0
InvDesFlow-AL-DPO,Dy4NiTe2Rh_relaxed.cif,-0.00040358305,-0.4188900170545837,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4NiTe2Rh_relaxed.cif,-1.0731733,Dy4NiTe2Rh,4.5,1.5
InvDesFlow-AL-DPO,Er(NiP)2_relaxed.cif,-0.00048039109,-1.382237667393125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(NiP)2_relaxed.cif,-1.0105983,Er(NiP)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Dy3ErTm2_relaxed.cif,-0.0011843666,-0.2930316790725981,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3ErTm2_relaxed.cif,0.016134769,Dy3ErTm2,12.0,0.0
InvDesFlow-AL-DPO,Dy3AlIr2_relaxed.cif,-0.00047194213,-7.707103783225524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3AlIr2_relaxed.cif,-0.85308146,Dy3AlIr2,4.333333333333333,1.7950549357115013
InvDesFlow-AL-DPO,CsCr2F6_relaxed.cif,1.0014023,-1.9781948719448416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCr2F6_relaxed.cif,-3.0775783,CsCr2F6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Er4Pb5_relaxed.cif,-0.00050409883,-6.44783124179156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4Pb5_relaxed.cif,-0.4599611,Er4Pb5,7.333333333333333,0.816496580927726
InvDesFlow-AL-DPO,CsSr2AuBr5_relaxed.cif,0.9989799,-0.1915683330935518,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSr2AuBr5_relaxed.cif,-1.8819202,CsSr2AuBr5,3.0,1.5634719199411433
InvDesFlow-AL-DPO,DyHo2BiSb2_relaxed.cif,-0.0011183172,-5.3631326273263844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHo2BiSb2_relaxed.cif,-1.0801904,DyHo2BiSb2,6.0,0.0
InvDesFlow-AL-DPO,Er6AlCd2Hg_relaxed.cif,-0.0009913407,-6.385434996130823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6AlCd2Hg_relaxed.cif,-0.31251782,Er6AlCd2Hg,8.4,1.2
InvDesFlow-AL-DPO,CsCe2Br7_relaxed.cif,0.99844897,-0.0251148765558262,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCe2Br7_relaxed.cif,-2.1712422,CsCe2Br7,3.6,2.4576411454889016
InvDesFlow-AL-DPO,DyHo3Ru2_relaxed.cif,1.4644116e-05,-0.0066977863077203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHo3Ru2_relaxed.cif,-0.35370398,DyHo3Ru2,4.333333333333333,1.247219128924647
InvDesFlow-AL-DPO,CsKRb8Hg_relaxed.cif,-0.0030515976,-0.1851449179706136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKRb8Hg_relaxed.cif,0.0071312636,CsKRb8Hg,4.2727272727272725,3.413633337367016
InvDesFlow-AL-DPO,CsRbGaCl2_relaxed.cif,0.9963671,-0.9914809528735304,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbGaCl2_relaxed.cif,-1.6075562,CsRbGaCl2,3.6,2.870540018881465
InvDesFlow-AL-DPO,Dy2Ho2Ni3Pt_relaxed.cif,-0.0012625493,-0.0074746816679399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Ho2Ni3Pt_relaxed.cif,-0.6652435,Dy2Ho2Ni3Pt,6.5,1.5811388300841898
InvDesFlow-AL-DPO,CsTlHg8_relaxed.cif,-0.0014798343,-0.1447549200373825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTlHg8_relaxed.cif,-0.15032648,CsTlHg8,7.6,2.3323807579381204
InvDesFlow-AL-DPO,Er2Ge2Pt_relaxed.cif,-0.00040981546,-7.737409491809398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Ge2Pt_relaxed.cif,-0.98523426,Er2Ge2Pt,5.2,2.315167380558045
InvDesFlow-AL-DPO,CsNa2Tl2CdSb_relaxed.cif,0.0076384544,-0.3820147726693319,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2Tl2CdSb_relaxed.cif,-0.30031815,CsNa2Tl2CdSb,4.571428571428571,1.9897697538834458
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InvDesFlow-AL-DPO,CsLi2(TePd)2_relaxed.cif,-4.5921654e-05,-8.587427676131104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLi2(TePd)2_relaxed.cif,-0.85859585,CsLi2(TePd)2,6.857142857142857,0.6388765649999398
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InvDesFlow-AL-DPO,Cs4H9_relaxed.cif,0.99780095,-0.047960739540827,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4H9_relaxed.cif,-0.23718822,Cs4H9,2.076923076923077,1.6390212117432705
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InvDesFlow-AL-DPO,CsInTe2_relaxed.cif,1.0010448,-6.822832851428593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsInTe2_relaxed.cif,-0.85877776,CsInTe2,4.5,3.278719262151
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InvDesFlow-AL-DPO,Dy4Si4Ni3Ru_relaxed.cif,-0.00022397563,-1.0594642126029684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4Si4Ni3Ru_relaxed.cif,-0.8345623,Dy4Si4Ni3Ru,6.0,4.242640687119285
InvDesFlow-AL-DPO,CsSn2Au7_relaxed.cif,0.0017096326,-0.047721156998831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSn2Au7_relaxed.cif,-0.17904218,CsSn2Au7,5.3,1.3453624047073711
InvDesFlow-AL-DPO,Cs3RbInAsS6_relaxed.cif,0.999838,-0.2463868946597795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3RbInAsS6_relaxed.cif,-1.1484818,Cs3RbInAsS6,3.1666666666666665,2.3033791601808753
InvDesFlow-AL-DPO,DyErInAg_relaxed.cif,0.00039983168,-1.3670186766476622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyErInAg_relaxed.cif,-0.35783446,DyErInAg,6.0,0.0
InvDesFlow-AL-DPO,CsKTlPb_relaxed.cif,-0.0013530776,-0.1349613733900722,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKTlPb_relaxed.cif,-0.18554084,CsKTlPb,4.5,1.5
InvDesFlow-AL-DPO,Dy6SiBiSbS3_relaxed.cif,-0.0017454587,-6.8772228728644195e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6SiBiSbS3_relaxed.cif,-1.6610785,Dy6SiBiSbS3,6.0,0.0
InvDesFlow-AL-DPO,Er2SiRh2_relaxed.cif,0.00042296946,-6.353736237895882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2SiRh2_relaxed.cif,-1.0050284,Er2SiRh2,4.0,1.7888543819998317
InvDesFlow-AL-DPO,Dy2YZrN4_relaxed.cif,1.0006833,-1.894375637814489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2YZrN4_relaxed.cif,-1.8495755,Dy2YZrN4,6.0,0.0
InvDesFlow-AL-DPO,Dy(HRu)2_relaxed.cif,-0.0021427125,-8.261943223531366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(HRu)2_relaxed.cif,-0.29864466,Dy(HRu)2,2.8,0.9797958971132712
InvDesFlow-AL-DPO,CsRb2AgO_relaxed.cif,0.9969379,-0.4770115554243992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2AgO_relaxed.cif,-0.70681965,CsRb2AgO,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsK7Tl2_relaxed.cif,-0.0026148148,-0.0144410173059168,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK7Tl2_relaxed.cif,-0.037308067,CsK7Tl2,1.8,0.4
InvDesFlow-AL-DPO,CsZr(TlCl4)2_relaxed.cif,1.0014124,-1.868139609952616,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsZr(TlCl4)2_relaxed.cif,-1.9116939,CsZr(TlCl4)2,2.25,1.8763883748662837
InvDesFlow-AL-DPO,CsSi4HO9_relaxed.cif,1.0003941,-0.842619832578651,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSi4HO9_relaxed.cif,-2.8520527,CsSi4HO9,2.466666666666667,1.14697670227235
InvDesFlow-AL-DPO,Cs3Tb(PbO3)2_relaxed.cif,0.9996983,-0.1349356261507952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Tb(PbO3)2_relaxed.cif,-2.0877292,Cs3Tb(PbO3)2,3.75,2.8613807855648994
InvDesFlow-AL-DPO,CsKSbPb2_relaxed.cif,0.9953928,-0.4650894861942468,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKSbPb2_relaxed.cif,-0.32795423,CsKSbPb2,4.0,1.8973665961010275
InvDesFlow-AL-DPO,Cs3YTmSnSe6_relaxed.cif,0.9987781,-1.0008332792708978,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3YTmSnSe6_relaxed.cif,-1.623067,Cs3YTmSnSe6,4.5,1.5
InvDesFlow-AL-DPO,Er6InHg3_relaxed.cif,-0.0015547462,-0.0242659796966335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6InHg3_relaxed.cif,-0.39128774,Er6InHg3,5.7,2.1
InvDesFlow-AL-DPO,Cs4TlCdSnHg4Pb_relaxed.cif,-0.0002620034,-0.0416758735586081,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4TlCdSnHg4Pb_relaxed.cif,-0.22902611,Cs4TlCdSnHg4Pb,4.333333333333333,1.9293061504650375
InvDesFlow-AL-DPO,Dy3CdN_relaxed.cif,-0.0021132901,-4.1259210162528166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3CdN_relaxed.cif,-0.9207939,Dy3CdN,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsCuSe_relaxed.cif,0.99695086,-8.41538731405605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCuSe_relaxed.cif,-0.63250905,CsCuSe,6.0,4.242640687119285
InvDesFlow-AL-DPO,Dy2TlIn_relaxed.cif,-0.0005898848,-5.871492503138088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2TlIn_relaxed.cif,-0.3824212,Dy2TlIn,12.0,0.0
InvDesFlow-AL-DPO,CsAgBr3_relaxed.cif,-0.0014248043,-1.2405334154674823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAgBr3_relaxed.cif,-1.0065262,CsAgBr3,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsLiCo3BrF14_relaxed.cif,1.0017059,-0.2324859105335284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiCo3BrF14_relaxed.cif,-2.1087978,CsLiCo3BrF14,2.15,1.194780314534852
InvDesFlow-AL-DPO,Dy5Ge2S13_relaxed.cif,0.9989929,-0.0834646121183531,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Ge2S13_relaxed.cif,-1.7746243,Dy5Ge2S13,2.95,2.132486811213612
InvDesFlow-AL-DPO,Dy2SnRu2_relaxed.cif,0.00015639141,-7.065039144812216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2SnRu2_relaxed.cif,-0.52807605,Dy2SnRu2,3.6,2.244994432064365
InvDesFlow-AL-DPO,DyLu_relaxed.cif,-0.0007102974,-1.00676214947493,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyLu_relaxed.cif,0.036514357,DyLu,10.0,0.0
InvDesFlow-AL-DPO,ErAgAu_relaxed.cif,-0.0003856793,-0.7107576396059553,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErAgAu_relaxed.cif,-0.59759706,ErAgAu,7.333333333333333,2.0548046676563256
InvDesFlow-AL-DPO,Cu4HgBr12_relaxed.cif,0.99847686,-0.1022180974041503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu4HgBr12_relaxed.cif,-0.6137006,Cu4HgBr12,2.235294117647059,1.0017286097603766
InvDesFlow-AL-DPO,Dy2ZrCo_relaxed.cif,-0.0010816455,-1.3350165069481084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2ZrCo_relaxed.cif,-0.1372225,Dy2ZrCo,3.5,2.598076211353316
InvDesFlow-AL-DPO,CsReI6_relaxed.cif,0.99941087,-4.6990360148581896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsReI6_relaxed.cif,-0.6903337,CsReI6,3.0,3.774917217635375
InvDesFlow-AL-DPO,Cs3Na2_relaxed.cif,0.013303995,-0.1448842631590603,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Na2_relaxed.cif,0.019289583,Cs3Na2,3.4,1.9078784028338913
InvDesFlow-AL-DPO,Dy3MgRh2_relaxed.cif,-0.00062285364,-1.2164650659448945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3MgRh2_relaxed.cif,-0.7237526,Dy3MgRh2,4.666666666666667,1.7950549357115013
InvDesFlow-AL-DPO,ErSe_relaxed.cif,0.99769795,-6.511272239707137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSe_relaxed.cif,-1.8964307,ErSe,6.0,0.0
InvDesFlow-AL-DPO,Er2PPd6_relaxed.cif,-0.00073166564,-0.4138652083169307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2PPd6_relaxed.cif,-0.93438303,Er2PPd6,3.3333333333333335,3.39934634239519
InvDesFlow-AL-DPO,Er5BiAu2_relaxed.cif,-0.00030117854,-9.457681786401785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5BiAu2_relaxed.cif,-0.6989633,Er5BiAu2,5.75,2.947456530637899
InvDesFlow-AL-DPO,Er4In3Ag_relaxed.cif,0.0008446723,-6.523047977964613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4In3Ag_relaxed.cif,-0.408602,Er4In3Ag,8.0,0.0
InvDesFlow-AL-DPO,Cs2VMoN4_relaxed.cif,0.9971819,-0.3556560317714729,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2VMoN4_relaxed.cif,-0.7882154,Cs2VMoN4,7.0,7.54983443527075
InvDesFlow-AL-DPO,CsTiAg5AsS8_relaxed.cif,1.0004312,-0.1058047562354938,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTiAg5AsS8_relaxed.cif,-0.7300838,CsTiAg5AsS8,2.9375,2.0453835214941964
InvDesFlow-AL-DPO,Cs2SnSb4_relaxed.cif,0.99788785,-0.5778417556916691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SnSb4_relaxed.cif,-0.4197655,Cs2SnSb4,4.0,2.32992949004287
InvDesFlow-AL-DPO,Er2Fe2Ni_relaxed.cif,-0.0018542372,-1.0010500699538652e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Fe2Ni_relaxed.cif,-0.24325758,Er2Fe2Ni,5.6,1.9595917942265424
InvDesFlow-AL-DPO,Dy2TlNi2_relaxed.cif,-0.0018489361,-6.06218750376106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2TlNi2_relaxed.cif,-0.4603452,Dy2TlNi2,3.6,2.244994432064365
InvDesFlow-AL-DPO,ErFeRe_relaxed.cif,-0.0009812564,2.8877175677096864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErFeRe_relaxed.cif,-0.15463698,ErFeRe,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,CsK2Nd3(InI6)2_relaxed.cif,0.99925005,-0.0405654557125694,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2Nd3(InI6)2_relaxed.cif,-1.5418354,CsK2Nd3(InI6)2,3.15,2.031624965391005
InvDesFlow-AL-DPO,CuNi2Pd_relaxed.cif,0.00044885278,-9.795683495472537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNi2Pd_relaxed.cif,-0.017914414,CuNi2Pd,11.5,0.5
InvDesFlow-AL-DPO,Cs5EuTlF11_relaxed.cif,0.9979106,-0.0919864641694941,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs5EuTlF11_relaxed.cif,-3.0414057,Cs5EuTlF11,2.8333333333333335,2.3392781412697
InvDesFlow-AL-DPO,CsNa2YBr8_relaxed.cif,1.0000168,-2.6072859909225983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2YBr8_relaxed.cif,-1.8252299,CsNa2YBr8,3.1666666666666665,1.950783318453271
InvDesFlow-AL-DPO,CsKNaAu4Cl13_relaxed.cif,1.000647,-0.230514283658215,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKNaAu4Cl13_relaxed.cif,-1.1924673,CsKNaAu4Cl13,2.4,2.2226110770892866
InvDesFlow-AL-DPO,DyFe5_relaxed.cif,-0.001048848,-1.420402136417616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyFe5_relaxed.cif,-0.05598569,DyFe5,7.0,1.0
InvDesFlow-AL-DPO,Cs2SrLaCl6_relaxed.cif,0.997625,-1.0341742670969498,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SrLaCl6_relaxed.cif,-2.6888998,Cs2SrLaCl6,4.8,3.919183588453085
InvDesFlow-AL-DPO,CuSe15_relaxed.cif,0.99981475,-0.0742457413656738,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuSe15_relaxed.cif,-0.37916374,CuSe15,2.125,0.33071891388307384
InvDesFlow-AL-DPO,DyTl7Cd5Ga_relaxed.cif,-0.002466932,-0.3625642076080916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTl7Cd5Ga_relaxed.cif,-0.08475844,DyTl7Cd5Ga,5.428571428571429,2.1285234893930487
InvDesFlow-AL-DPO,CsRb2IrF6_relaxed.cif,1.0001456,-0.0592918942020352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2IrF6_relaxed.cif,-2.5536327,CsRb2IrF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Cs2SbPbF6_relaxed.cif,0.00051258877,-0.1009227072409109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SbPbF6_relaxed.cif,-2.67822,Cs2SbPbF6,2.8,2.85657137141714
InvDesFlow-AL-DPO,Cs2YbMnBr6_relaxed.cif,0.0010476895,-8.494248947930167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2YbMnBr6_relaxed.cif,-1.7613584,Cs2YbMnBr6,4.8,3.919183588453085
InvDesFlow-AL-DPO,DyTmGaHg_relaxed.cif,-0.0017007738,-9.237073480243093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmGaHg_relaxed.cif,-0.5635766,DyTmGaHg,8.0,0.0
InvDesFlow-AL-DPO,CsSr3Br8_relaxed.cif,0.999001,-0.4174627370733004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSr3Br8_relaxed.cif,-2.3388581,CsSr3Br8,3.5,1.8027756377319946
InvDesFlow-AL-DPO,Dy2ErMgTl3Hg_relaxed.cif,-0.0011923239,-4.2865076034173086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2ErMgTl3Hg_relaxed.cif,-0.34780723,Dy2ErMgTl3Hg,8.0,0.0
InvDesFlow-AL-DPO,CsTlInRuF8_relaxed.cif,0.9992608,-0.5297563713963789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTlInRuF8_relaxed.cif,-2.4893992,CsTlInRuF8,2.6666666666666665,1.7950549357115015
InvDesFlow-AL-DPO,Er3Tl3AuS8_relaxed.cif,1.0019817,-0.0417227495119232,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Tl3AuS8_relaxed.cif,-1.4348652,Er3Tl3AuS8,2.933333333333333,1.806162291219209
InvDesFlow-AL-DPO,CsKRb2I_relaxed.cif,0.9911711,-0.0908193772207652,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKRb2I_relaxed.cif,-0.7989867,CsKRb2I,4.8,3.919183588453085
InvDesFlow-AL-DPO,Cu3F10_relaxed.cif,-0.0006895475,-1.4115394101192177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3F10_relaxed.cif,-1.568541,Cu3F10,2.769230769230769,1.8040060614705495
InvDesFlow-AL-DPO,ErIn7_relaxed.cif,-0.00011998415,-0.0698166848232053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErIn7_relaxed.cif,-0.19467792,ErIn7,11.5,0.5
InvDesFlow-AL-DPO,Er2TmGa2Sn_relaxed.cif,-0.00016864017,-0.7369735858562789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2TmGa2Sn_relaxed.cif,-0.665637,Er2TmGa2Sn,9.333333333333334,1.8856180831641267
InvDesFlow-AL-DPO,CuP4_relaxed.cif,9.073317e-05,-2.8255018418513447,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuP4_relaxed.cif,0.05742438,CuP4,3.2,0.7483314773547882
InvDesFlow-AL-DPO,ErTi2Zn7Ir2_relaxed.cif,-0.0002456978,-6.71737316505344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErTi2Zn7Ir2_relaxed.cif,-0.37612247,ErTi2Zn7Ir2,8.0,3.1622776601683795
InvDesFlow-AL-DPO,Dy2Sc(TlSe2)3_relaxed.cif,0.99971175,-8.56685961437858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Sc(TlSe2)3_relaxed.cif,-1.3608233,Dy2Sc(TlSe2)3,4.5,1.5
InvDesFlow-AL-DPO,Cu3H7_relaxed.cif,0.0018084943,-0.10222518347075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3H7_relaxed.cif,0.012568578,Cu3H7,2.8,1.16619037896906
InvDesFlow-AL-DPO,ErSCl_relaxed.cif,1.0005122,-0.1072540165393936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSCl_relaxed.cif,-2.5514147,ErSCl,4.0,1.632993161855452
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InvDesFlow-AL-DPO,Cs8AuIF2_relaxed.cif,0.9956664,-0.0172938689440254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs8AuIF2_relaxed.cif,-1.3687196,Cs8AuIF2,2.8333333333333335,2.034425935955617
InvDesFlow-AL-DPO,Er(ZnPd4)2_relaxed.cif,-0.0002355203,-5.7521272618409024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(ZnPd4)2_relaxed.cif,-0.5861788,Er(ZnPd4)2,10.909090909090908,0.7925270806437588
InvDesFlow-AL-DPO,Er2Pt2Pb_relaxed.cif,-0.00018800423,-8.573119131368116e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Pt2Pb_relaxed.cif,-1.0417031,Er2Pt2Pb,6.8,1.9390719429665317
InvDesFlow-AL-DPO,CsCuTe2_relaxed.cif,1.0009949,-0.6603246854160841,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCuTe2_relaxed.cif,-0.66865206,CsCuTe2,5.5,4.9749371855331
InvDesFlow-AL-DPO,CsSrTbI6_relaxed.cif,0.9981868,2.0329068659593372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSrTbI6_relaxed.cif,-1.8139336,CsSrTbI6,3.3333333333333335,1.8856180831641267
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InvDesFlow-AL-DPO,Cs3Cd4I13_relaxed.cif,0.9981899,-0.0972282432449926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Cd4I13_relaxed.cif,-1.0278167,Cs3Cd4I13,1.9,1.1357816691600546
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InvDesFlow-AL-DPO,Dy3Tl3GeSe8_relaxed.cif,0.9993907,-6.916043013951272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Tl3GeSe8_relaxed.cif,-1.2882136,Dy3Tl3GeSe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Cs3Sn10_relaxed.cif,0.0022972226,-0.0291943426031731,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Sn10_relaxed.cif,-0.21321473,Cs3Sn10,6.076923076923077,2.3357271462598423
InvDesFlow-AL-DPO,Er2TlN_relaxed.cif,0.00079818815,-4.2367927787063616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2TlN_relaxed.cif,-1.1630436,Er2TlN,6.0,3.6742346141747673
InvDesFlow-AL-DPO,CsAsI4_relaxed.cif,1.000995,-0.1792858254508812,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAsI4_relaxed.cif,-0.9447317,CsAsI4,2.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,DyZnNiGe2_relaxed.cif,-0.0010798052,-0.4785542144164244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZnNiGe2_relaxed.cif,-0.5729631,DyZnNiGe2,6.8,4.621688003316537
InvDesFlow-AL-DPO,DyTmTlAu_relaxed.cif,-0.0005535111,-0.0209858766857416,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmTlAu_relaxed.cif,-0.6195384,DyTmTlAu,8.0,0.0
InvDesFlow-AL-DPO,Dy3(ErGa)4_relaxed.cif,-0.0014575459,-0.775999474317544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3(ErGa)4_relaxed.cif,-0.49670509,Dy3(ErGa)4,5.818181818181818,1.79990817029303
InvDesFlow-AL-DPO,CsAs5Se14_relaxed.cif,0.99937236,-0.0326975979382953,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAs5Se14_relaxed.cif,-0.39669853,CsAs5Se14,2.35,1.0136567466356645
InvDesFlow-AL-DPO,Cu2PdPt4Au_relaxed.cif,-0.00077273697,-4.824165651561672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2PdPt4Au_relaxed.cif,-0.104768164,Cu2PdPt4Au,12.0,0.0
InvDesFlow-AL-DPO,Cs3TlF6_relaxed.cif,0.9995637,-0.4106636978659079,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3TlF6_relaxed.cif,-2.6885564,Cs3TlF6,2.8,2.227105745132009
InvDesFlow-AL-DPO,CsK4Na_relaxed.cif,0.0006691739,-2.505026655477916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK4Na_relaxed.cif,0.00613752,CsK4Na,7.5,1.8929694486000912
InvDesFlow-AL-DPO,Er3Al3Hg2Pd_relaxed.cif,-0.0003445372,-7.627221146191529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Al3Hg2Pd_relaxed.cif,-0.62608117,Er3Al3Hg2Pd,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,Cs4RbB2ClO6_relaxed.cif,0.99834037,-0.5869046292582852,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4RbB2ClO6_relaxed.cif,-2.0694463,Cs4RbB2ClO6,3.2142857142857144,3.0514299090419748
InvDesFlow-AL-DPO,Er3CuH8_relaxed.cif,0.00039430335,-0.0367942544100085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3CuH8_relaxed.cif,-0.62780625,Er3CuH8,4.833333333333333,2.511086528886561
InvDesFlow-AL-DPO,CsCa2BiBr8_relaxed.cif,0.9980813,-0.5425578943339775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCa2BiBr8_relaxed.cif,-1.7355521,CsCa2BiBr8,3.25,1.5343293866268306
InvDesFlow-AL-DPO,Dy8PdRh2_relaxed.cif,-4.3846667e-05,-2.6004461943651845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy8PdRh2_relaxed.cif,-0.5371227,Dy8PdRh2,3.4545454545454546,2.147456692912312
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InvDesFlow-AL-DPO,ErScGaCu_relaxed.cif,-0.0014927462,-8.046040537408512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErScGaCu_relaxed.cif,-0.4521065,ErScGaCu,8.5,0.5
InvDesFlow-AL-DPO,DyMg2Al_relaxed.cif,-0.0005138777,-8.086014505640958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyMg2Al_relaxed.cif,-0.21323413,DyMg2Al,12.0,0.0
InvDesFlow-AL-DPO,CuPd3Au_relaxed.cif,-0.0005070977,-8.300391125992528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuPd3Au_relaxed.cif,-0.08509159,CuPd3Au,12.0,0.0
InvDesFlow-AL-DPO,CsRbInBiI6_relaxed.cif,0.9987602,-0.276792305115073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbInBiI6_relaxed.cif,-1.0817084,CsRbInBiI6,2.35,1.3518505834595773
InvDesFlow-AL-DPO,Cu4PdPt2_relaxed.cif,-0.0015708618,-1.0040073023705993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu4PdPt2_relaxed.cif,-0.12648448,Cu4PdPt2,12.0,0.0
InvDesFlow-AL-DPO,CsRbLi2SnCl7_relaxed.cif,1.0004786,-4.441581043095251,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbLi2SnCl7_relaxed.cif,-1.9376277,CsRbLi2SnCl7,3.0833333333333335,1.8911342863183696
InvDesFlow-AL-DPO,Cs5Mg(Bi4Pb)2_relaxed.cif,0.9982643,-0.0079122036907733,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs5Mg(Bi4Pb)2_relaxed.cif,-0.31466746,Cs5Mg(Bi4Pb)2,4.875,2.8034576865007255
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InvDesFlow-AL-DPO,CsRb2Ca(CO3)2_relaxed.cif,0.99981856,-0.2084514833274453,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2Ca(CO3)2_relaxed.cif,-2.2601674,CsRb2Ca(CO3)2,2.8333333333333335,2.1921577396609844
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InvDesFlow-AL-DPO,CsNbCuHgI7_relaxed.cif,0.99886143,-0.0500007706471941,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNbCuHgI7_relaxed.cif,-0.72815955,CsNbCuHgI7,2.4545454545454546,1.776801844153824
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InvDesFlow-AL-DPO,Er4Ag2RuPb_relaxed.cif,-6.825104e-05,-7.711881371761166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4Ag2RuPb_relaxed.cif,-0.42683867,Er4Ag2RuPb,6.5,1.5
InvDesFlow-AL-DPO,CsSm(TlCl3)2_relaxed.cif,1.001144,-0.3055058941940238,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSm(TlCl3)2_relaxed.cif,-2.1622663,CsSm(TlCl3)2,3.0,2.449489742783178
InvDesFlow-AL-DPO,DyYNiPt_relaxed.cif,-0.0012712777,-1.3907300022715845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYNiPt_relaxed.cif,-0.8384417,DyYNiPt,8.0,0.0
InvDesFlow-AL-DPO,Er2AsI_relaxed.cif,1.0006092,-6.005273836275466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2AsI_relaxed.cif,-1.3915368,Er2AsI,4.5,1.5
InvDesFlow-AL-DPO,Dy3TmCo2_relaxed.cif,-0.0016919747,-3.0465185022264815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3TmCo2_relaxed.cif,-0.2051444,Dy3TmCo2,2.6666666666666665,1.247219128924647
InvDesFlow-AL-DPO,DyErZn2_relaxed.cif,-0.0013132244,-4.8464695616699546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyErZn2_relaxed.cif,-0.3372528,DyErZn2,8.0,0.0
InvDesFlow-AL-DPO,CuAgPS2_relaxed.cif,0.00039067864,-3.3848805231737384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuAgPS2_relaxed.cif,-0.425563,CuAgPS2,2.8,0.9797958971132712
InvDesFlow-AL-DPO,CsNa2(CdPb)2_relaxed.cif,-0.00069790334,-9.25452578156654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2(CdPb)2_relaxed.cif,-0.19346997,CsNa2(CdPb)2,6.571428571428571,4.304719763805532
InvDesFlow-AL-DPO,Cs2RbLi2(InI4)2_relaxed.cif,0.99871767,-0.0338715890082506,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbLi2(InI4)2_relaxed.cif,-1.3287481,Cs2RbLi2(InI4)2,2.933333333333333,2.4073960113690385
InvDesFlow-AL-DPO,Er8Al2Te_relaxed.cif,-0.0010290593,-8.881693111117255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er8Al2Te_relaxed.cif,-0.4324918,Er8Al2Te,6.181818181818182,2.3671302847802798
InvDesFlow-AL-DPO,CsRbLi4YBr13_relaxed.cif,0.99843335,-0.2479601699510286,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbLi4YBr13_relaxed.cif,-1.683073,CsRbLi4YBr13,2.5,1.118033988749895
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InvDesFlow-AL-DPO,Cs3AlCl6_relaxed.cif,1.0009719,-0.7218417638831136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3AlCl6_relaxed.cif,-2.2118592,Cs3AlCl6,2.6,2.0591260281974
InvDesFlow-AL-DPO,Cu6Ni8Ir_relaxed.cif,-0.00032944977,-1.177813821628451e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu6Ni8Ir_relaxed.cif,0.023260519,Cu6Ni8Ir,12.0,0.0
InvDesFlow-AL-DPO,CsCdPb2_relaxed.cif,2.1334738e-05,-0.1066322416172787,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCdPb2_relaxed.cif,-0.1868724,CsCdPb2,5.5,1.5
InvDesFlow-AL-DPO,Cu2Rh7_relaxed.cif,-0.0018623993,-7.189281948871895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2Rh7_relaxed.cif,-0.010406122,Cu2Rh7,12.0,0.0
InvDesFlow-AL-DPO,Er8Mg9TlPb2_relaxed.cif,-0.000548318,-0.0111018658719463,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er8Mg9TlPb2_relaxed.cif,-0.17657709,Er8Mg9TlPb2,10.2,2.2045407685048604
InvDesFlow-AL-DPO,CuAgTeH_relaxed.cif,0.0010366477,-0.3126808565430917,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuAgTeH_relaxed.cif,-0.15064979,CuAgTeH,2.0,0.7071067811865476
InvDesFlow-AL-DPO,CsLa(InI3)2_relaxed.cif,0.99871266,-0.2042740606680202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLa(InI3)2_relaxed.cif,-1.4302298,CsLa(InI3)2,3.3,2.238302928559939
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InvDesFlow-AL-DPO,ErTiSO2_relaxed.cif,0.0025279634,-0.0529081149193153,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErTiSO2_relaxed.cif,-3.268848,ErTiSO2,2.6,1.2000000000000002
InvDesFlow-AL-DPO,Cs3KTl2_relaxed.cif,-0.0018380806,-0.0239728705279687,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3KTl2_relaxed.cif,-0.04549618,Cs3KTl2,4.666666666666667,3.2998316455372216
InvDesFlow-AL-DPO,Dy6MgIrAu2_relaxed.cif,0.0005829185,-0.0348461456459165,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6MgIrAu2_relaxed.cif,-0.61497855,Dy6MgIrAu2,3.2,2.039607805437114
InvDesFlow-AL-DPO,Dy2Zr5Sc3_relaxed.cif,-0.00011344999,-7.457970480987326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Zr5Sc3_relaxed.cif,0.02587305,Dy2Zr5Sc3,6.9,2.7367864366808017
InvDesFlow-AL-DPO,Dy2TmBSb_relaxed.cif,-0.0007688515,-5.397503015603039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2TmBSb_relaxed.cif,-0.65555686,Dy2TmBSb,4.8,3.919183588453085
InvDesFlow-AL-DPO,ErFeP_relaxed.cif,-0.0013899505,-1.7182804413493129e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErFeP_relaxed.cif,-1.0637382,ErFeP,5.333333333333333,1.885618083164127
InvDesFlow-AL-DPO,Cs2ZnTe2_relaxed.cif,0.9980558,-0.2653828140312348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2ZnTe2_relaxed.cif,-1.0965809,Cs2ZnTe2,4.4,3.7735924528226414
InvDesFlow-AL-DPO,ErPd8Au_relaxed.cif,-0.0005448535,-6.614321720052972e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErPd8Au_relaxed.cif,-0.41372472,ErPd8Au,12.0,0.0
InvDesFlow-AL-DPO,CsTl2S5_relaxed.cif,1.0009522,-0.0296713226083191,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl2S5_relaxed.cif,-0.7127223,CsTl2S5,2.5625,1.4563975247163805
InvDesFlow-AL-DPO,ErCu_relaxed.cif,-0.00011044741,-0.1985341503314023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCu_relaxed.cif,-0.25069237,ErCu,8.0,0.0
InvDesFlow-AL-DPO,DyIr2Rh3_relaxed.cif,-0.00077465177,-0.6121054943189513,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyIr2Rh3_relaxed.cif,-0.4225616,DyIr2Rh3,8.0,2.0
InvDesFlow-AL-DPO,CsTl2HgBi_relaxed.cif,-0.0010351986,-0.0338983597173012,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl2HgBi_relaxed.cif,-0.18971364,CsTl2HgBi,6.3,3.6345563690772495
InvDesFlow-AL-DPO,Er2Si(BPd3)2_relaxed.cif,-0.00015436858,-0.9548190381053152,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Si(BPd3)2_relaxed.cif,-0.78053045,Er2Si(BPd3)2,2.727272727272727,1.7627926754241197
InvDesFlow-AL-DPO,CsHPdSe2_relaxed.cif,0.99856293,-3.0949663522877813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHPdSe2_relaxed.cif,-0.78052294,CsHPdSe2,4.2,5.03587132480567
InvDesFlow-AL-DPO,CsZnF3_relaxed.cif,1.0000615,-1.7117477191011332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsZnF3_relaxed.cif,-2.7502441,CsZnF3,4.8,3.9191835884530843
InvDesFlow-AL-DPO,ErInSe2_relaxed.cif,0.9989166,-1.1027942935299337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErInSe2_relaxed.cif,-1.4176353,ErInSe2,4.5,1.5
InvDesFlow-AL-DPO,CsKRbCd4F12_relaxed.cif,1.0003736,-0.0941770920548744,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKRbCd4F12_relaxed.cif,-2.6460729,CsKRbCd4F12,3.6315789473684212,1.812544774497112
InvDesFlow-AL-DPO,Cs2RuO5_relaxed.cif,0.99677765,-0.2811901024454637,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RuO5_relaxed.cif,-1.5976449,Cs2RuO5,3.375,3.2379584617471546
InvDesFlow-AL-DPO,CsZnIn3_relaxed.cif,-0.0027303845,-0.0306057719757099,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsZnIn3_relaxed.cif,-0.14872101,CsZnIn3,6.8,4.621688003316537
InvDesFlow-AL-DPO,DyGaPt_relaxed.cif,-0.00081058964,-4.154903218838264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyGaPt_relaxed.cif,-1.0601645,DyGaPt,2.6666666666666665,0.9428090415820635
InvDesFlow-AL-DPO,CsMnIn(FeO3)3_relaxed.cif,0.999089,-1.8270561143267647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMnIn(FeO3)3_relaxed.cif,-1.6721799,CsMnIn(FeO3)3,3.2666666666666666,1.691810338726603
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InvDesFlow-AL-DPO,CsMgAg2_relaxed.cif,-0.00031847134,-2.0450941432774888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMgAg2_relaxed.cif,-0.083464384,CsMgAg2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Er4NiIrRh2_relaxed.cif,-0.0004036203,-8.153153205752464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4NiIrRh2_relaxed.cif,-0.8256973,Er4NiIrRh2,8.0,0.0
InvDesFlow-AL-DPO,Cs2RbInI6_relaxed.cif,0.99786234,-0.5403830843604378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbInI6_relaxed.cif,-1.197247,Cs2RbInI6,4.2,4.354308211415448
InvDesFlow-AL-DPO,CsCd2Ag_relaxed.cif,-0.0003007613,-0.0229239310597935,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCd2Ag_relaxed.cif,-0.110122725,CsCd2Ag,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Er2Hg(SeBr)2_relaxed.cif,1.0000069,-0.6153520649718748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Hg(SeBr)2_relaxed.cif,-1.759905,Er2Hg(SeBr)2,3.857142857142857,1.3552618543578767
InvDesFlow-AL-DPO,Cs3Cu2AgI8_relaxed.cif,0.9986857,-5.844492488303346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Cu2AgI8_relaxed.cif,-0.90187085,Cs3Cu2AgI8,2.5714285714285716,1.9166296949998198
InvDesFlow-AL-DPO,Er3In3Ge2Ru_relaxed.cif,0.00014620647,-9.012997700497536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3In3Ge2Ru_relaxed.cif,-0.5691024,Er3In3Ge2Ru,5.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,CsFe2HSeO7_relaxed.cif,0.99707675,-1.4901568090039838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsFe2HSeO7_relaxed.cif,-1.4676358,CsFe2HSeO7,1.6666666666666667,1.1055415967851332
InvDesFlow-AL-DPO,CsHg2Br5_relaxed.cif,0.9982557,-0.18040373361443,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHg2Br5_relaxed.cif,-1.108501,CsHg2Br5,2.0,1.6583123951777
InvDesFlow-AL-DPO,Cu3Pd2Rh_relaxed.cif,-0.0005878508,-9.884092061156368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3Pd2Rh_relaxed.cif,-0.04965052,Cu3Pd2Rh,11.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,ErTaFe4_relaxed.cif,-0.0014882237,-7.688827878313718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErTaFe4_relaxed.cif,-0.15594718,ErTaFe4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Er3Zn8_relaxed.cif,-0.0016616136,-1.0137086406601297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Zn8_relaxed.cif,-0.34110042,Er3Zn8,6.181818181818182,3.613564893518507
InvDesFlow-AL-DPO,CsK2RbSn3Hg_relaxed.cif,0.0011550188,-1.1856645566930617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2RbSn3Hg_relaxed.cif,-0.25988108,CsK2RbSn3Hg,4.125,2.8034576865007255
InvDesFlow-AL-DPO,DyTlCdAg_relaxed.cif,-0.0007150322,-0.6082493810460778,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTlCdAg_relaxed.cif,-0.28626695,DyTlCdAg,8.0,0.0
InvDesFlow-AL-DPO,Dy2Al12Co_relaxed.cif,-0.00024011731,-1.4033378318653568e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Al12Co_relaxed.cif,-0.38315582,Dy2Al12Co,6.4,3.7735924528226414
InvDesFlow-AL-DPO,Cs3KNi3IBr12_relaxed.cif,1.0015541,-0.0478700601293708,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3KNi3IBr12_relaxed.cif,-1.329215,Cs3KNi3IBr12,2.6,2.154065922853802
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InvDesFlow-AL-DPO,CsTmO2_relaxed.cif,0.9996697,-3.5250851860240346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTmO2_relaxed.cif,-3.087002,CsTmO2,4.5,1.5
InvDesFlow-AL-DPO,Cs4CePr3Se8_relaxed.cif,0.99877524,-6.521031027314777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4CePr3Se8_relaxed.cif,-1.8944707,Cs4CePr3Se8,4.5,1.5
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InvDesFlow-AL-DPO,Cu2AgSn2Br11_relaxed.cif,0.99999356,-0.403715783941257,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2AgSn2Br11_relaxed.cif,-0.80155754,Cu2AgSn2Br11,2.4375,1.4986973510352248
InvDesFlow-AL-DPO,CsIn4SbBr8_relaxed.cif,0.99792933,-0.2582531817265192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsIn4SbBr8_relaxed.cif,-1.0058118,CsIn4SbBr8,2.7142857142857144,1.9430672155336348
InvDesFlow-AL-DPO,CsAg3Br7_relaxed.cif,0.99827313,-0.0427648389833191,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAg3Br7_relaxed.cif,-0.7673559,CsAg3Br7,2.6363636363636362,1.7200807207658635
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InvDesFlow-AL-DPO,DySi2Ni5_relaxed.cif,-0.000419762,-5.88849154820263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySi2Ni5_relaxed.cif,-0.6414752,DySi2Ni5,5.5,2.9154759474226504
InvDesFlow-AL-DPO,ErSnBi8_relaxed.cif,0.0008899495,-0.0575894372127791,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSnBi8_relaxed.cif,-0.18125553,ErSnBi8,5.5,2.9068883707497264
InvDesFlow-AL-DPO,Cs2SnBr6_relaxed.cif,0.999434,-7.766890414630637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SnBr6_relaxed.cif,-1.4130322,Cs2SnBr6,4.0,4.546060565661952
InvDesFlow-AL-DPO,Er2Zn5Ru_relaxed.cif,-0.00024671108,-0.6163440896737443,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Zn5Ru_relaxed.cif,-0.35854155,Er2Zn5Ru,5.75,1.7853571071357126
InvDesFlow-AL-DPO,Cs4TmSc3Se8_relaxed.cif,0.9988729,-4.3379398028936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4TmSc3Se8_relaxed.cif,-1.8051447,Cs4TmSc3Se8,4.5,1.5
InvDesFlow-AL-DPO,Dy2Ga2SnPd7_relaxed.cif,0.00019262731,-9.163064912870028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Ga2SnPd7_relaxed.cif,-0.7827492,Dy2Ga2SnPd7,5.5,3.774917217635375
InvDesFlow-AL-DPO,Dy3PdRh_relaxed.cif,-0.00080028176,-3.191543583066029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3PdRh_relaxed.cif,-0.75862527,Dy3PdRh,5.4,1.4966629547095764
InvDesFlow-AL-DPO,CsK2CeF6_relaxed.cif,0.99854624,-1.4364162132409533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2CeF6_relaxed.cif,-3.5522068,CsK2CeF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,CsNa3Ag_relaxed.cif,-0.0027725324,-0.0431765635876511,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa3Ag_relaxed.cif,-0.12312555,CsNa3Ag,4.8,3.919183588453085
InvDesFlow-AL-DPO,Er2NiIr_relaxed.cif,-0.00092333555,-8.359214019470151e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2NiIr_relaxed.cif,-0.7447109,Er2NiIr,4.75,2.277608394786075
InvDesFlow-AL-DPO,CuH2Se11_relaxed.cif,0.99752796,-0.0285677454577399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuH2Se11_relaxed.cif,-0.31862015,CuH2Se11,1.8571428571428572,0.8329931278350431
InvDesFlow-AL-DPO,CsRb2NaTl_relaxed.cif,0.0052711405,-8.445316808029181e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2NaTl_relaxed.cif,-0.008423924,CsRb2NaTl,2.6,0.8
InvDesFlow-AL-DPO,Cs3Ca2F7_relaxed.cif,1.0005813,-8.340527503918336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Ca2F7_relaxed.cif,-3.6348681,Cs3Ca2F7,4.5,3.6170890690351176
InvDesFlow-AL-DPO,Cs2TlAuCl8_relaxed.cif,1.0008053,-0.93642570351778,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlAuCl8_relaxed.cif,-1.3573992,Cs2TlAuCl8,2.0,1.2909944487358056
InvDesFlow-AL-DPO,CsNaCdPb_relaxed.cif,-0.0017678253,-0.9561436145100098,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaCdPb_relaxed.cif,-0.14371596,CsNaCdPb,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Dy5In9Hg2_relaxed.cif,-0.00040537864,-0.0072961619051945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5In9Hg2_relaxed.cif,-0.43585727,Dy5In9Hg2,11.375,0.8569568250501305
InvDesFlow-AL-DPO,Er3Al3Pt2_relaxed.cif,-0.00036726147,-1.0379062708284466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Al3Pt2_relaxed.cif,-0.99985623,Er3Al3Pt2,5.25,2.165063509461097
InvDesFlow-AL-DPO,DyLuTlPb_relaxed.cif,-0.0009806678,-1.1738144140650677,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyLuTlPb_relaxed.cif,-0.3892755,DyLuTlPb,10.0,0.0
InvDesFlow-AL-DPO,Cs2ScInI6_relaxed.cif,0.9997357,-1.38980869583224,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2ScInI6_relaxed.cif,-1.4260759,Cs2ScInI6,3.2,2.7129319932501077
InvDesFlow-AL-DPO,Er(ScAu4)2_relaxed.cif,0.0006761588,-6.040796117915849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(ScAu4)2_relaxed.cif,-0.69522285,Er(ScAu4)2,10.0,0.7385489458759964
InvDesFlow-AL-DPO,DyZrAlIn_relaxed.cif,-2.6699156e-05,-0.6050083634612788,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZrAlIn_relaxed.cif,-0.43204457,DyZrAlIn,12.0,0.0
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InvDesFlow-AL-DPO,CsSn(HgBr4)2_relaxed.cif,0.99936867,-0.0263107116771667,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSn(HgBr4)2_relaxed.cif,-1.1236899,CsSn(HgBr4)2,2.0,2.0
InvDesFlow-AL-DPO,CsNa2TlPt_relaxed.cif,-0.0010715052,-1.0524350257407145,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2TlPt_relaxed.cif,-0.19207421,CsNa2TlPt,4.8,3.919183588453085
InvDesFlow-AL-DPO,DyYRu2_relaxed.cif,-0.00063403323,-2.688751599794523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYRu2_relaxed.cif,-0.31949276,DyYRu2,8.0,0.0
InvDesFlow-AL-DPO,DyAlPt_relaxed.cif,-0.00057789683,-8.21813491147665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyAlPt_relaxed.cif,-1.1564468,DyAlPt,5.0,0.816496580927726
InvDesFlow-AL-DPO,Dy2SiAu3_relaxed.cif,8.9321285e-05,-2.984903022024382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2SiAu3_relaxed.cif,-0.85045207,Dy2SiAu3,5.833333333333333,4.374801582802228
InvDesFlow-AL-DPO,CsFeAs_relaxed.cif,-0.00028000027,-1.118796175134415e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsFeAs_relaxed.cif,-0.23907273,CsFeAs,4.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Er3Mg5InAgBi6_relaxed.cif,0.00062375516,-0.0323227850441105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Mg5InAgBi6_relaxed.cif,-0.35189548,Er3Mg5InAgBi6,7.0,1.541103500742244
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InvDesFlow-AL-DPO,CuNi7Au_relaxed.cif,0.00050670654,-5.20862619009247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNi7Au_relaxed.cif,0.04652585,CuNi7Au,11.555555555555555,0.8314794192830981
InvDesFlow-AL-DPO,Dy4Mg6InCo6_relaxed.cif,-0.00016975403,-0.004512286449109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4Mg6InCo6_relaxed.cif,-0.14261469,Dy4Mg6InCo6,3.4705882352941178,1.4997116216449367
InvDesFlow-AL-DPO,Dy(GaNi)2_relaxed.cif,-0.0016881712,2.2941553309692723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(GaNi)2_relaxed.cif,-0.60719836,Dy(GaNi)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,CsZrTl2F6_relaxed.cif,0.99503875,-1.83302364466277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsZrTl2F6_relaxed.cif,-3.136535,CsZrTl2F6,2.4,1.9595917942265424
InvDesFlow-AL-DPO,CsCd6_relaxed.cif,-0.002758734,-0.3650448999185556,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCd6_relaxed.cif,-0.1079361,CsCd6,7.714285714285714,3.410667538946663
InvDesFlow-AL-DPO,DyIn2Ag7_relaxed.cif,-0.00059133396,1.1324386509958853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyIn2Ag7_relaxed.cif,-0.1195115,DyIn2Ag7,10.8,1.16619037896906
InvDesFlow-AL-DPO,DyAg_relaxed.cif,-0.0003642738,-0.1982225731227004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyAg_relaxed.cif,-0.332897,DyAg,8.0,0.0
InvDesFlow-AL-DPO,Dy2AlGa13_relaxed.cif,-0.0007349886,-0.4746257158076965,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2AlGa13_relaxed.cif,-0.34181672,Dy2AlGa13,7.125,3.0998991919093113
InvDesFlow-AL-DPO,CsRbCd10_relaxed.cif,-0.0027023442,-0.6248450635195312,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbCd10_relaxed.cif,-0.105746254,CsRbCd10,9.0,4.123105625617661
InvDesFlow-AL-DPO,CsAlIn2F6_relaxed.cif,1.0006795,-0.3396866195795147,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAlIn2F6_relaxed.cif,-2.9269066,CsAlIn2F6,2.4,1.9595917942265424
InvDesFlow-AL-DPO,CsSr(MnBr4)2_relaxed.cif,0.99798,-0.5101764369284535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSr(MnBr4)2_relaxed.cif,-1.6062038,CsSr(MnBr4)2,2.8333333333333335,3.210226714043037
InvDesFlow-AL-DPO,Cs5Cd9_relaxed.cif,-0.0017852858,-0.0055541310839936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs5Cd9_relaxed.cif,-0.0846971,Cs5Cd9,5.642857142857143,1.5859716650838942
InvDesFlow-AL-DPO,DyLuIrRu_relaxed.cif,-0.0005834885,-5.6004671580443656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyLuIrRu_relaxed.cif,-0.6655762,DyLuIrRu,8.0,0.0
InvDesFlow-AL-DPO,CsSnSbAu_relaxed.cif,0.9963927,-0.0381211241047861,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSnSbAu_relaxed.cif,-0.3543403,CsSnSbAu,4.75,1.7853571071357126
InvDesFlow-AL-DPO,ErRhPb_relaxed.cif,0.0006299019,2.9992315988045126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErRhPb_relaxed.cif,-0.64744234,ErRhPb,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,CsTi(TeO4)2_relaxed.cif,1.0000403,-13.214633080055927,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTi(TeO4)2_relaxed.cif,-2.1036975,CsTi(TeO4)2,2.1666666666666665,1.2133516482134197
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InvDesFlow-AL-DPO,CsRb3NaMnCdAgF8_relaxed.cif,0.99998224,-0.0387462973087268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb3NaMnCdAgF8_relaxed.cif,-2.6124377,CsRb3NaMnCdAgF8,2.8125,1.6286017775994228
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InvDesFlow-AL-DPO,CsBa(HgBi)2_relaxed.cif,-0.001012113,-6.493618263355898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBa(HgBi)2_relaxed.cif,-0.5380268,CsBa(HgBi)2,6.0,4.242640687119285
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InvDesFlow-AL-DPO,Er4Ag3_relaxed.cif,0.0005777478,-4.267492759372934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4Ag3_relaxed.cif,-0.29609543,Er4Ag3,8.428571428571429,1.5452362609131385
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InvDesFlow-AL-DPO,Er4AlCu2Ru_relaxed.cif,-0.00012940168,-8.121352316598716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4AlCu2Ru_relaxed.cif,-0.36024207,Er4AlCu2Ru,8.0,0.0
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InvDesFlow-AL-DPO,CsSnPSe4_relaxed.cif,1.0012448,-1.1979459377009226e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSnPSe4_relaxed.cif,-0.77945685,CsSnPSe4,3.0,2.5634797778466227
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InvDesFlow-AL-DPO,Cs3CeBi3Se8_relaxed.cif,0.99870825,-6.344397006703074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3CeBi3Se8_relaxed.cif,-1.2540247,Cs3CeBi3Se8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Er4Rh_relaxed.cif,-0.0010620728,-0.1441033551964217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4Rh_relaxed.cif,-0.42526624,Er4Rh,2.8,1.6
InvDesFlow-AL-DPO,Cs3Br_relaxed.cif,0.99788475,-0.1572338158776154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Br_relaxed.cif,-1.2296342,Cs3Br,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Cu4Ni4Rh_relaxed.cif,-0.00013162196,5.275806972821066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu4Ni4Rh_relaxed.cif,0.013210192,Cu4Ni4Rh,12.0,0.0
InvDesFlow-AL-DPO,CsRbNa5_relaxed.cif,0.0022955276,-0.112204378780474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbNa5_relaxed.cif,0.040290624,CsRbNa5,5.714285714285714,1.6659862556700857
InvDesFlow-AL-DPO,DyScSi3_relaxed.cif,-0.00033062696,-1.1789527370471489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyScSi3_relaxed.cif,-0.6936871,DyScSi3,5.0,3.03315017762062
InvDesFlow-AL-DPO,DyMgAl2_relaxed.cif,-0.00077046826,-2.9074376836615544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyMgAl2_relaxed.cif,-0.32143548,DyMgAl2,12.0,0.0
InvDesFlow-AL-DPO,CsScF4_relaxed.cif,1.0022498,-0.4209679634952373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsScF4_relaxed.cif,-3.9473517,CsScF4,2.8333333333333335,1.9930434571835665
InvDesFlow-AL-DPO,ErNbGa_relaxed.cif,0.00026643276,-0.6358210957926357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErNbGa_relaxed.cif,-0.44149223,ErNbGa,6.666666666666667,1.885618083164127
InvDesFlow-AL-DPO,DyHoHg2_relaxed.cif,-0.0015651695,-1.793704416194189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoHg2_relaxed.cif,-0.45899317,DyHoHg2,8.0,0.0
InvDesFlow-AL-DPO,Cs3La2CeTe6_relaxed.cif,0.9984251,-5.64611850291582e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3La2CeTe6_relaxed.cif,-1.6377442,Cs3La2CeTe6,4.5,1.5
InvDesFlow-AL-DPO,CsK2SmBr6_relaxed.cif,0.9984584,-6.60916446279221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2SmBr6_relaxed.cif,-2.183476,CsK2SmBr6,3.0,2.449489742783178
InvDesFlow-AL-DPO,DyPbAu4_relaxed.cif,0.0005112849,-0.4934975791771416,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyPbAu4_relaxed.cif,-0.4524971,DyPbAu4,7.0,1.5275252316519468
InvDesFlow-AL-DPO,DyZnNiAu_relaxed.cif,-0.0010537282,-0.7709582032739289,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZnNiAu_relaxed.cif,-0.59471124,DyZnNiAu,4.5,2.598076211353316
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InvDesFlow-AL-DPO,Dy3(FeSi2)2_relaxed.cif,-0.0003715679,-9.234732145160209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3(FeSi2)2_relaxed.cif,-0.74994266,Dy3(FeSi2)2,5.111111111111111,3.6951753662924203
InvDesFlow-AL-DPO,Cs3Na3FeCl8_relaxed.cif,0.9985231,-1.501825376741543e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Na3FeCl8_relaxed.cif,-1.9524944,Cs3Na3FeCl8,3.6,2.3323807579381204
InvDesFlow-AL-DPO,DyTl2Ge2Pt7_relaxed.cif,-0.0006131679,-0.5839642266277321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTl2Ge2Pt7_relaxed.cif,-0.53817296,DyTl2Ge2Pt7,4.5,3.685557397915997
InvDesFlow-AL-DPO,CsRbY3(AgI4)3_relaxed.cif,0.99994755,-0.0339539915986893,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbY3(AgI4)3_relaxed.cif,-1.3061539,CsRbY3(AgI4)3,2.9,1.8681541692269406
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InvDesFlow-AL-DPO,Dy8GaHg2_relaxed.cif,-0.0018940978,-7.765970770979458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy8GaHg2_relaxed.cif,-0.30795646,Dy8GaHg2,4.0,1.9069251784911847
InvDesFlow-AL-DPO,Cs3MgAg2F8_relaxed.cif,0.00020676851,-8.640792501133279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3MgAg2F8_relaxed.cif,-2.587894,Cs3MgAg2F8,4.285714285714286,3.5742845723419436
InvDesFlow-AL-DPO,CuAs(PdAu)2_relaxed.cif,0.00043369085,-0.1241463870714749,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuAs(PdAu)2_relaxed.cif,-0.16221471,CuAs(PdAu)2,8.0,3.265986323710904
InvDesFlow-AL-DPO,Cu2OsPt_relaxed.cif,-0.0015656725,-0.0443419040094846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2OsPt_relaxed.cif,0.059301212,Cu2OsPt,12.0,0.0
InvDesFlow-AL-DPO,Dy6HS3N2_relaxed.cif,-0.0005775988,7.1045048813679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6HS3N2_relaxed.cif,-1.8473277,Dy6HS3N2,4.833333333333333,1.2133516482134197
InvDesFlow-AL-DPO,Cs4Tb2HoScS8_relaxed.cif,0.99979615,-1.0275183245030073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Tb2HoScS8_relaxed.cif,-2.1120281,Cs4Tb2HoScS8,4.5,1.5
InvDesFlow-AL-DPO,Cs2TlPdCl6_relaxed.cif,1.0026908,-0.0818748607638056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlPdCl6_relaxed.cif,-1.6063354,Cs2TlPdCl6,3.3,3.1160872901765764
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InvDesFlow-AL-DPO,CsIn2(AgBr2)3_relaxed.cif,0.99775434,-0.6009892383624643,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsIn2(AgBr2)3_relaxed.cif,-0.87526405,CsIn2(AgBr2)3,3.0833333333333335,1.3819269959814164
InvDesFlow-AL-DPO,Dy(Y3Tl)2_relaxed.cif,-0.0006566718,-5.926312379025572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(Y3Tl)2_relaxed.cif,-0.21435106,Dy(Y3Tl)2,6.666666666666667,2.0
InvDesFlow-AL-DPO,CsBr3_relaxed.cif,0.9969877,-0.210582091031138,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBr3_relaxed.cif,-1.3213743,CsBr3,2.25,1.4361406616345072
InvDesFlow-AL-DPO,Cu3Se17_relaxed.cif,0.0019956455,-0.2075196350247202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3Se17_relaxed.cif,-0.38736665,Cu3Se17,2.6,0.7348469228349533
InvDesFlow-AL-DPO,Dy2InPb_relaxed.cif,-0.00093133,-6.320328017897501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2InPb_relaxed.cif,-0.50266147,Dy2InPb,12.0,0.0
InvDesFlow-AL-DPO,DyTm2TlC_relaxed.cif,-0.00015430525,-1.2790837719287308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTm2TlC_relaxed.cif,-0.4208376,DyTm2TlC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Cs2RhCl6_relaxed.cif,0.0011220686,-1.0953736924140569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RhCl6_relaxed.cif,-1.7002696,Cs2RhCl6,4.0,4.546060565661952
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InvDesFlow-AL-DPO,Dy2BeH6Rh_relaxed.cif,-0.0028287023,-1.234468090997282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2BeH6Rh_relaxed.cif,-0.61029005,Dy2BeH6Rh,2.5,1.91049731745428
InvDesFlow-AL-DPO,Dy2Pt3Rh_relaxed.cif,-0.00045148283,-1.1798792603590257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Pt3Rh_relaxed.cif,-1.0545181,Dy2Pt3Rh,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,ErMgGa_relaxed.cif,-0.00039889663,-0.0373911109778326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErMgGa_relaxed.cif,-0.4097166,ErMgGa,6.333333333333333,4.027681991198191
InvDesFlow-AL-DPO,Er(PbO2)2_relaxed.cif,1.0000457,-0.1908683078777871,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(PbO2)2_relaxed.cif,-2.3710496,Er(PbO2)2,3.357142857142857,1.2876968840942817
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InvDesFlow-AL-DPO,ErCoP2Ru_relaxed.cif,-0.0010220185,-0.1363929186617631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCoP2Ru_relaxed.cif,-1.0156184,ErCoP2Ru,6.8,4.621688003316537
InvDesFlow-AL-DPO,Er2Si2Pd5Au_relaxed.cif,0.0002997294,-6.987769052190047e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Si2Pd5Au_relaxed.cif,-0.882831,Er2Si2Pd5Au,4.6,2.33238075793812
InvDesFlow-AL-DPO,Cu2HPd2_relaxed.cif,3.4719706e-06,-1.4299343381040888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2HPd2_relaxed.cif,-0.120984405,Cu2HPd2,2.4,1.8547236990991405
InvDesFlow-AL-DPO,Cs3Mn3Cl14_relaxed.cif,0.99971557,-0.0848481241988163,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Mn3Cl14_relaxed.cif,-1.6893052,Cs3Mn3Cl14,2.55,2.2017038856304
InvDesFlow-AL-DPO,ErSnTe2_relaxed.cif,0.99932563,-1.291161792257156,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSnTe2_relaxed.cif,-1.040445,ErSnTe2,4.5,1.5
InvDesFlow-AL-DPO,Dy2ScCdHg4_relaxed.cif,-0.0014965311,-0.0119095364012923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2ScCdHg4_relaxed.cif,-0.4235886,Dy2ScCdHg4,8.0,0.0
InvDesFlow-AL-DPO,Cs3K5Na4_relaxed.cif,0.0031522065,-0.2054631993408519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3K5Na4_relaxed.cif,0.03371577,Cs3K5Na4,6.0,2.41522945769824
InvDesFlow-AL-DPO,CsRbTlFe2O5_relaxed.cif,0.9992894,-7.8085127913103,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbTlFe2O5_relaxed.cif,-1.6061331,CsRbTlFe2O5,3.0,1.5491933384829668
InvDesFlow-AL-DPO,CuNiSnRh_relaxed.cif,-0.00011534244,-0.7628104300773733,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNiSnRh_relaxed.cif,-0.17201914,CuNiSnRh,8.0,0.0
InvDesFlow-AL-DPO,Dy2MgIn_relaxed.cif,-0.00063880533,-7.155286933890444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2MgIn_relaxed.cif,-0.29661292,Dy2MgIn,8.0,0.0
InvDesFlow-AL-DPO,Dy3Ho2TmBi6_relaxed.cif,-0.0012151189,-7.442229491381924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Ho2TmBi6_relaxed.cif,-0.8444197,Dy3Ho2TmBi6,6.0,0.0
InvDesFlow-AL-DPO,CsLi(TlI2)2_relaxed.cif,0.99783754,-0.6075006476965565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLi(TlI2)2_relaxed.cif,-1.222506,CsLi(TlI2)2,3.75,2.0463381929681126
InvDesFlow-AL-DPO,Cs5HAuBr3_relaxed.cif,0.0017962009,-0.2369780386493067,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs5HAuBr3_relaxed.cif,-1.3257145,Cs5HAuBr3,4.6,2.1540659228538015
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InvDesFlow-AL-DPO,ErGa4PdRh2_relaxed.cif,-0.00045207143,-0.0250650380016182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErGa4PdRh2_relaxed.cif,-0.7454406,ErGa4PdRh2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,CsHg3Au_relaxed.cif,-0.0008958988,-4.231072752654348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHg3Au_relaxed.cif,-0.23920031,CsHg3Au,4.8,3.919183588453085
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InvDesFlow-AL-DPO,CsCdInF6_relaxed.cif,1.0012149,-8.704041945469173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCdInF6_relaxed.cif,-2.8349688,CsCdInF6,3.2222222222222223,1.7497795275581802
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InvDesFlow-AL-DPO,Cu3Ir_relaxed.cif,5.5734068e-05,-4.236649129662145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3Ir_relaxed.cif,0.013481826,Cu3Ir,12.0,0.0
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InvDesFlow-AL-DPO,CsAgPb5I11_relaxed.cif,0.99952614,-0.146456398616726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAgPb5I11_relaxed.cif,-0.7731317,CsAgPb5I11,3.0555555555555554,1.2680791345014808
InvDesFlow-AL-DPO,Cs2RbIn2Br7_relaxed.cif,0.9964913,-2.8525352659542484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbIn2Br7_relaxed.cif,-1.5650663,Cs2RbIn2Br7,3.8333333333333335,3.050500869620521
InvDesFlow-AL-DPO,Dy2NiSn2_relaxed.cif,-4.7344714e-05,-8.458758876754763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2NiSn2_relaxed.cif,-0.71646726,Dy2NiSn2,5.2,3.3105890714493698
InvDesFlow-AL-DPO,CsInGaBr3_relaxed.cif,0.99724543,-0.9817003087185464,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsInGaBr3_relaxed.cif,-1.2585027,CsInGaBr3,3.1666666666666665,1.818118685772619
InvDesFlow-AL-DPO,Dy6In2N_relaxed.cif,-0.0015151128,-0.3702944022633568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6In2N_relaxed.cif,-0.6613933,Dy6In2N,3.5555555555555554,3.7745083892140068
InvDesFlow-AL-DPO,Dy3CdB_relaxed.cif,0.0002716072,-0.2173706780258235,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3CdB_relaxed.cif,-0.28483433,Dy3CdB,4.8,3.919183588453085
InvDesFlow-AL-DPO,Dy3Si2Pt3_relaxed.cif,-0.00047266483,-7.06704207846032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Si2Pt3_relaxed.cif,-1.2256973,Dy3Si2Pt3,5.875,3.550968177835448
InvDesFlow-AL-DPO,Cs2TbAgF6_relaxed.cif,1.0002351,-0.9824138556888968,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TbAgF6_relaxed.cif,-3.3241115,Cs2TbAgF6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Cs2TlRhO6_relaxed.cif,0.0076983497,-1.038730518396826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlRhO6_relaxed.cif,-1.1493502,Cs2TlRhO6,3.0,2.6457513110645907
InvDesFlow-AL-DPO,DyHoNiGe_relaxed.cif,-0.0011579655,-1.4267037253599557,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoNiGe_relaxed.cif,-0.7402016,DyHoNiGe,4.5,2.5
InvDesFlow-AL-DPO,ErSn3Se8_relaxed.cif,0.99806273,-0.4272238895772643,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSn3Se8_relaxed.cif,-0.92544353,ErSn3Se8,4.0,1.4142135623730951
InvDesFlow-AL-DPO,CsK2TlCd_relaxed.cif,-0.003819365,-0.0103364114482219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2TlCd_relaxed.cif,-0.112722054,CsK2TlCd,3.2,0.9797958971132713
InvDesFlow-AL-DPO,DyHo3ErMgSc2_relaxed.cif,-0.00092854723,-0.5953446334584688,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHo3ErMgSc2_relaxed.cif,0.0160456,DyHo3ErMgSc2,12.0,0.0
InvDesFlow-AL-DPO,Er2Cd3Rh_relaxed.cif,-0.0012043118,-0.7764704855324126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Cd3Rh_relaxed.cif,-0.4762405,Er2Cd3Rh,4.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,DyY2Zn_relaxed.cif,-0.0015176684,-0.0303860293837832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyY2Zn_relaxed.cif,-0.16610694,DyY2Zn,6.0,1.4142135623730951
InvDesFlow-AL-DPO,ErCu2_relaxed.cif,0.0004760325,-9.749951238165717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCu2_relaxed.cif,-0.29409075,ErCu2,6.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,Cs2RbSrI4_relaxed.cif,0.9986044,-1.4042711950714126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbSrI4_relaxed.cif,-1.760324,Cs2RbSrI4,4.0,2.345207879911715
InvDesFlow-AL-DPO,Cs2RbInAs2_relaxed.cif,0.99902403,-8.871005417731654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbInAs2_relaxed.cif,-0.42962423,Cs2RbInAs2,3.6666666666666665,1.3743685418725538
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InvDesFlow-AL-DPO,Dy(ScHg)2_relaxed.cif,-0.00205151,-0.5433938931109835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(ScHg)2_relaxed.cif,-0.36546373,Dy(ScHg)2,6.8,0.9797958971132713
InvDesFlow-AL-DPO,CsLa2HgIr_relaxed.cif,-0.000647828,-0.9709422862416164,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLa2HgIr_relaxed.cif,-0.36944005,CsLa2HgIr,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsRb(GeI3)2_relaxed.cif,0.99963605,-0.1951634420581911,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb(GeI3)2_relaxed.cif,-0.9522122,CsRb(GeI3)2,3.6,5.043808085167396
InvDesFlow-AL-DPO,ErNi3Ge2_relaxed.cif,-0.0006358847,-9.984865738963821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErNi3Ge2_relaxed.cif,-0.5915593,ErNi3Ge2,9.0,4.123105625617661
InvDesFlow-AL-DPO,Cs4ScSn3Se8_relaxed.cif,0.99955726,-0.0502800004802943,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4ScSn3Se8_relaxed.cif,-1.241377,Cs4ScSn3Se8,2.875,1.3635890143294642
InvDesFlow-AL-DPO,Dy3Al3Ge2Ir_relaxed.cif,-0.00020677596,-3.841675836404381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Al3Ge2Ir_relaxed.cif,-0.88972163,Dy3Al3Ge2Ir,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,CsHgH2NO5_relaxed.cif,0.9973762,-0.4801748767208181,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHgH2NO5_relaxed.cif,-1.2818674,CsHgH2NO5,1.9,1.2206555615733703
InvDesFlow-AL-DPO,CsCo2H8Rh_relaxed.cif,-0.0007779002,-4.961959154551416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCo2H8Rh_relaxed.cif,-0.1669364,CsCo2H8Rh,3.8333333333333335,2.939198681424733
InvDesFlow-AL-DPO,DyTm(GaCu)2_relaxed.cif,-0.00045215338,-1.644339235828941,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTm(GaCu)2_relaxed.cif,-0.5202192,DyTm(GaCu)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,CsEr(TlHg)2_relaxed.cif,-0.0008822754,-0.2382591854725843,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsEr(TlHg)2_relaxed.cif,-0.26150855,CsEr(TlHg)2,6.666666666666667,2.68741924943285
InvDesFlow-AL-DPO,DyTi2GaHg3Au4_relaxed.cif,-0.00040000677,-0.0104013786781725,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTi2GaHg3Au4_relaxed.cif,-0.373596,DyTi2GaHg3Au4,7.090909090909091,2.193152378511785
InvDesFlow-AL-DPO,Er2CdAu5_relaxed.cif,-0.00066173077,-0.4337064617249311,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2CdAu5_relaxed.cif,-0.6761571,Er2CdAu5,10.0,0.0
InvDesFlow-AL-DPO,Er8Te3C3S_relaxed.cif,-0.00068793073,-4.6214665723261545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er8Te3C3S_relaxed.cif,-1.1545246,Er8Te3C3S,4.4,1.4966629547095767
InvDesFlow-AL-DPO,DyHoTeSe_relaxed.cif,-0.0023888052,-0.1489640363403773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoTeSe_relaxed.cif,-1.7502433,DyHoTeSe,4.5,1.5
InvDesFlow-AL-DPO,Cs2Tl(AuBr3)2_relaxed.cif,0.9990643,-0.0932617187566472,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2Tl(AuBr3)2_relaxed.cif,-1.2411605,Cs2Tl(AuBr3)2,2.1818181818181817,1.5850541612875175
InvDesFlow-AL-DPO,CsRbSbAu_relaxed.cif,1.000333,-0.2796977432008226,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbSbAu_relaxed.cif,-0.48919412,CsRbSbAu,4.25,2.277608394786075
InvDesFlow-AL-DPO,DyNiGe2Os_relaxed.cif,-0.0006547496,-0.0512760769401303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyNiGe2Os_relaxed.cif,-0.594971,DyNiGe2Os,6.8,4.621688003316537
InvDesFlow-AL-DPO,Cs4Li(BiBr4)3_relaxed.cif,0.99826825,-0.6451892692996409,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Li(BiBr4)3_relaxed.cif,-1.6037573,Cs4Li(BiBr4)3,2.7,2.0760539492026693
InvDesFlow-AL-DPO,Dy5Y(ErMg)2_relaxed.cif,-0.0007196218,-0.0555179983532888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Y(ErMg)2_relaxed.cif,0.0024689734,Dy5Y(ErMg)2,11.9,0.3
InvDesFlow-AL-DPO,DyErGa_relaxed.cif,-0.0014714077,-4.627678774821118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyErGa_relaxed.cif,-0.4340209,DyErGa,2.6666666666666665,1.4142135623730951
InvDesFlow-AL-DPO,Cs9Ag_relaxed.cif,-0.0008948073,-0.0562021305446858,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs9Ag_relaxed.cif,0.07707678,Cs9Ag,5.3,4.290687590584987
InvDesFlow-AL-DPO,Cs3TiI6_relaxed.cif,-0.0029769242,-1.1189782030164157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3TiI6_relaxed.cif,-1.2582426,Cs3TiI6,4.2,4.354308211415448
InvDesFlow-AL-DPO,CsNaGaPd_relaxed.cif,-0.001507666,-0.0987665772847277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaGaPd_relaxed.cif,-0.2619905,CsNaGaPd,4.5,1.5
InvDesFlow-AL-DPO,ErMg2AlAu4_relaxed.cif,0.00049393997,-0.3726412822106398,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErMg2AlAu4_relaxed.cif,-0.66486645,ErMg2AlAu4,6.75,1.6393596310755
InvDesFlow-AL-DPO,CsNaHO_relaxed.cif,1.0003475,-0.2387237314597777,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaHO_relaxed.cif,-1.1024315,CsNaHO,2.75,1.7853571071357126
InvDesFlow-AL-DPO,Dy2AlCo2_relaxed.cif,-0.0009838678,-1.340569290413999e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2AlCo2_relaxed.cif,-0.35005772,Dy2AlCo2,3.6,1.9595917942265426
InvDesFlow-AL-DPO,Dy3CoTe2_relaxed.cif,-0.0005766675,-6.714611414950448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3CoTe2_relaxed.cif,-1.1076484,Dy3CoTe2,4.0,1.632993161855452
InvDesFlow-AL-DPO,Cs2TlPbF6_relaxed.cif,0.0010529384,-6.233359814371992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlPbF6_relaxed.cif,-2.6899834,Cs2TlPbF6,4.8,3.919183588453085
InvDesFlow-AL-DPO,CuAgBr4_relaxed.cif,0.99982214,-0.0126856990626861,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuAgBr4_relaxed.cif,-0.5450034,CuAgBr4,2.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,CsRb2(LiS)2_relaxed.cif,0.9968736,-0.0709015517840779,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2(LiS)2_relaxed.cif,-1.2058703,CsRb2(LiS)2,2.857142857142857,0.6388765649999398
InvDesFlow-AL-DPO,Er(Zn2Ni)2_relaxed.cif,-0.00087403506,-1.1770153317273845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(Zn2Ni)2_relaxed.cif,-0.35656324,Er(Zn2Ni)2,6.0,1.6903085094570331
InvDesFlow-AL-DPO,DyTmSb2_relaxed.cif,-0.001005277,-6.041059758919055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmSb2_relaxed.cif,-1.1354077,DyTmSb2,6.0,0.0
InvDesFlow-AL-DPO,CsH9Ir2_relaxed.cif,0.99884856,-0.0753918698774809,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsH9Ir2_relaxed.cif,-0.22891763,CsH9Ir2,2.5833333333333335,3.1213868000546734
InvDesFlow-AL-DPO,DyErRhBr_relaxed.cif,-0.0006628856,-0.3234157441788322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyErRhBr_relaxed.cif,-1.2824813,DyErRhBr,4.5,1.5
InvDesFlow-AL-DPO,Cs2SrCu2Hg7_relaxed.cif,-0.0009483695,-1.3221341441847945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SrCu2Hg7_relaxed.cif,-0.19915476,Cs2SrCu2Hg7,4.333333333333333,4.068851871911235
InvDesFlow-AL-DPO,CsNa2Br5_relaxed.cif,0.99904287,-0.1147831999721581,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2Br5_relaxed.cif,-1.5625874,CsNa2Br5,3.375,2.1758618981911515
InvDesFlow-AL-DPO,DyCd2GaCuO7_relaxed.cif,0.99909353,-0.1032291925336401,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCd2GaCuO7_relaxed.cif,-1.9147139,DyCd2GaCuO7,2.5,1.5545631755148024
InvDesFlow-AL-DPO,Cs3SnI4_relaxed.cif,0.9997144,-0.1671239417914121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3SnI4_relaxed.cif,-1.4101413,Cs3SnI4,3.875,1.899835519196333
InvDesFlow-AL-DPO,CsKRbNa3Cl6_relaxed.cif,1.0006005,-0.1237916806671391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKRbNa3Cl6_relaxed.cif,-2.172487,CsKRbNa3Cl6,4.333333333333333,1.3743685418725538
InvDesFlow-AL-DPO,DyGa2Ir3_relaxed.cif,-0.0003129989,-0.8062883824867901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyGa2Ir3_relaxed.cif,-0.67306554,DyGa2Ir3,7.0,5.0
InvDesFlow-AL-DPO,Cs3Zn2Br7_relaxed.cif,0.99712443,-0.0711336339687169,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Zn2Br7_relaxed.cif,-1.6540092,Cs3Zn2Br7,3.1666666666666665,2.881936077631764
InvDesFlow-AL-DPO,CsTlSbI6_relaxed.cif,0.9972522,-0.908138945945059,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTlSbI6_relaxed.cif,-0.81196153,CsTlSbI6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Er2PdRh_relaxed.cif,0.0009297766,-0.3305413376913879,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2PdRh_relaxed.cif,-0.9443333,Er2PdRh,8.0,0.0
InvDesFlow-AL-DPO,Cs3Ba3InI11_relaxed.cif,0.9997394,-0.1486695855164818,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Ba3InI11_relaxed.cif,-1.794805,Cs3Ba3InI11,3.5555555555555554,2.006163342807532
InvDesFlow-AL-DPO,ErMn2_relaxed.cif,-0.002422884,-1.5899628080910928,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErMn2_relaxed.cif,0.003240943,ErMn2,7.833333333333333,5.955856128401879
InvDesFlow-AL-DPO,CsNa2(GaSb)2_relaxed.cif,0.9979975,-0.3124631140428851,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2(GaSb)2_relaxed.cif,-0.39454347,CsNa2(GaSb)2,5.428571428571429,2.821202522590214
InvDesFlow-AL-DPO,Cs2ZrAgF6_relaxed.cif,1.0002961,-0.3390444685016744,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2ZrAgF6_relaxed.cif,-3.3419604,Cs2ZrAgF6,2.6,2.244994432064365
InvDesFlow-AL-DPO,CsTl2InBr8_relaxed.cif,0.99656796,-0.054311248496222,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl2InBr8_relaxed.cif,-1.2036489,CsTl2InBr8,3.25,4.548351349665063
InvDesFlow-AL-DPO,CsSnGe_relaxed.cif,0.99718165,-0.0647241153525178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSnGe_relaxed.cif,-0.1797805,CsSnGe,4.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,CsTl2SbBr6_relaxed.cif,0.9984988,-0.2666439121117279,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl2SbBr6_relaxed.cif,-1.3370848,CsTl2SbBr6,3.0,2.449489742783178
InvDesFlow-AL-DPO,DyRh7_relaxed.cif,-0.002108574,-5.737787643357676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyRh7_relaxed.cif,-0.22794986,DyRh7,12.0,0.0
InvDesFlow-AL-DPO,DyHoMg6_relaxed.cif,1.7747283e-05,-7.528609174373704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoMg6_relaxed.cif,-0.039948836,DyHoMg6,12.0,0.0
InvDesFlow-AL-DPO,CsRb2NiH6_relaxed.cif,0.99833655,-3.211989738872852e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2NiH6_relaxed.cif,-0.30687982,CsRb2NiH6,3.6,3.32264954516723
InvDesFlow-AL-DPO,CsTePb_relaxed.cif,0.9969506,-0.3544332382698318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTePb_relaxed.cif,-0.8508487,CsTePb,3.6666666666666665,1.699673171197595
InvDesFlow-AL-DPO,DyH9Rh4_relaxed.cif,-0.0007470511,-0.235363169392675,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyH9Rh4_relaxed.cif,-0.38095576,DyH9Rh4,3.142857142857143,1.5518257844571737
InvDesFlow-AL-DPO,Dy9HgOs2_relaxed.cif,-0.0008671582,-0.0259252631188998,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy9HgOs2_relaxed.cif,-0.2385104,Dy9HgOs2,3.8333333333333335,2.3033791601808753
InvDesFlow-AL-DPO,Cs3KHgF4_relaxed.cif,0.9959842,-0.0321972931866277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3KHgF4_relaxed.cif,-2.47063,Cs3KHgF4,3.611111111111111,1.7993483045224052
InvDesFlow-AL-DPO,CsSnPd_relaxed.cif,0.0015446395,-8.45208435382135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSnPd_relaxed.cif,-0.3869117,CsSnPd,4.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,CsInAuI5_relaxed.cif,0.99871624,-0.1826922879406407,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsInAuI5_relaxed.cif,-0.8748846,CsInAuI5,1.75,0.9682458365518543
InvDesFlow-AL-DPO,CsLiZn2F8_relaxed.cif,1.0003014,-0.1487267988608302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiZn2F8_relaxed.cif,-2.5230837,CsLiZn2F8,3.0833333333333335,1.6562172428626492
InvDesFlow-AL-DPO,Cs4Nd2YHoSe8_relaxed.cif,0.99864423,-3.781824380402923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Nd2YHoSe8_relaxed.cif,-1.8912189,Cs4Nd2YHoSe8,4.5,1.5
InvDesFlow-AL-DPO,CsCd2HgPt_relaxed.cif,-0.0009866469,-4.170899845413226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCd2HgPt_relaxed.cif,-0.25917065,CsCd2HgPt,4.8,3.919183588453085
InvDesFlow-AL-DPO,DyYCuNi_relaxed.cif,-0.0011655428,-1.2704616313247346,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYCuNi_relaxed.cif,-0.3112132,DyYCuNi,8.0,0.0
InvDesFlow-AL-DPO,Cs4K3Tl(PbO5)2_relaxed.cif,1.000725,-0.0875055057784838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4K3Tl(PbO5)2_relaxed.cif,-1.4359922,Cs4K3Tl(PbO5)2,2.75,1.6695807857064
InvDesFlow-AL-DPO,CsNdDy2HoAgSe6_relaxed.cif,0.9991939,-0.0390533335499503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNdDy2HoAgSe6_relaxed.cif,-1.870037,CsNdDy2HoAgSe6,4.333333333333333,1.9293061504650375
InvDesFlow-AL-DPO,Er2BeZnC_relaxed.cif,-0.0018635318,-1.429799568751524e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2BeZnC_relaxed.cif,-0.39402097,Er2BeZnC,3.2,2.4
InvDesFlow-AL-DPO,Er2Pd2Pb_relaxed.cif,0.0004672855,-5.0551643039409634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Pd2Pb_relaxed.cif,-0.81374514,Er2Pd2Pb,4.4,0.4898979485566356
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InvDesFlow-AL-DPO,DyTmSiAs_relaxed.cif,-0.0010867007,-8.106080853216554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmSiAs_relaxed.cif,-1.1171409,DyTmSiAs,6.0,0.0
InvDesFlow-AL-DPO,ErFe2BOs_relaxed.cif,-0.001562763,-1.7655058900031575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErFe2BOs_relaxed.cif,-0.29871505,ErFe2BOs,4.8,3.919183588453085
InvDesFlow-AL-DPO,Cs2TiAsSe5_relaxed.cif,0.999262,-1.157652193278673,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TiAsSe5_relaxed.cif,-1.1580161,Cs2TiAsSe5,3.0,2.3570226039551585
InvDesFlow-AL-DPO,Cs3CoH6_relaxed.cif,1.0003445,-1.494522057267187e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3CoH6_relaxed.cif,-0.2911594,Cs3CoH6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Er4CdCu2Rh_relaxed.cif,-0.0010455213,-0.4272365083494592,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4CdCu2Rh_relaxed.cif,-0.44414684,Er4CdCu2Rh,8.0,0.0
InvDesFlow-AL-DPO,DyHfRh2_relaxed.cif,-0.0020131432,-7.948579876408928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHfRh2_relaxed.cif,-0.9390565,DyHfRh2,9.0,1.7320508075688772
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InvDesFlow-AL-DPO,Cu4PtRh_relaxed.cif,-0.0009017512,-0.0074026023429449,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu4PtRh_relaxed.cif,-0.075474344,Cu4PtRh,12.0,0.0
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InvDesFlow-AL-DPO,CsGeBr4_relaxed.cif,0.9986061,-0.1638373252035143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsGeBr4_relaxed.cif,-1.3507435,CsGeBr4,2.5833333333333335,2.5644470922381863
InvDesFlow-AL-DPO,CuBH3O5_relaxed.cif,-7.799268e-05,-0.8631024606504234,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuBH3O5_relaxed.cif,-1.4466519,CuBH3O5,1.6,1.2806248474865698
InvDesFlow-AL-DPO,CsCa2Cl4_relaxed.cif,0.99817264,-1.2792938239888517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCa2Cl4_relaxed.cif,-2.6293375,CsCa2Cl4,4.571428571428571,1.9166296949998198
InvDesFlow-AL-DPO,Cu3Rh_relaxed.cif,2.6587397e-05,-1.086230795935346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3Rh_relaxed.cif,0.00034980476,Cu3Rh,12.0,0.0
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InvDesFlow-AL-DPO,Cs2TlInPdBr7_relaxed.cif,0.9989412,-0.0800559457393077,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlInPdBr7_relaxed.cif,-1.3675898,Cs2TlInPdBr7,2.6666666666666665,2.1343747458109497
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InvDesFlow-AL-DPO,DyY3O_relaxed.cif,-0.0020646416,-1.0771515158145941e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyY3O_relaxed.cif,-1.3130192,DyY3O,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsCd(CO3)2_relaxed.cif,0.99944067,-1.3165340379397218e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCd(CO3)2_relaxed.cif,-1.7987914,CsCd(CO3)2,2.4,1.9595917942265424
InvDesFlow-AL-DPO,DySi2Pd_relaxed.cif,0.0003252551,-1.3038017849014484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySi2Pd_relaxed.cif,-0.8441385,DySi2Pd,6.75,2.48746859276655
InvDesFlow-AL-DPO,Er3V2O9_relaxed.cif,1.0012506,-0.4871650034552304,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3V2O9_relaxed.cif,-3.2643664,Er3V2O9,2.642857142857143,1.6736249305514257
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InvDesFlow-AL-DPO,CuSn_relaxed.cif,0.0008582249,-9.877499278293401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuSn_relaxed.cif,-0.043256834,CuSn,7.0,1.0
InvDesFlow-AL-DPO,Er3In5_relaxed.cif,0.00024434924,-0.3935530347369102,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3In5_relaxed.cif,-0.41604647,Er3In5,11.25,0.6614378277661477
InvDesFlow-AL-DPO,Er2SbP_relaxed.cif,-0.002856981,-7.85976818121093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2SbP_relaxed.cif,-1.4302331,Er2SbP,6.0,0.0
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InvDesFlow-AL-DPO,Er2Sn13Hg_relaxed.cif,0.00021813437,-0.3019516694979325,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Sn13Hg_relaxed.cif,-0.20844385,Er2Sn13Hg,8.375,2.7810744326608736
InvDesFlow-AL-DPO,CuH7IrPt2_relaxed.cif,-0.00032929704,-0.0699919072695686,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuH7IrPt2_relaxed.cif,-0.09884088,CuH7IrPt2,2.5454545454545454,0.8907235428302467
InvDesFlow-AL-DPO,Dy5Tm5Sc2_relaxed.cif,-0.0011606067,-0.6924490046157631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Tm5Sc2_relaxed.cif,0.033279046,Dy5Tm5Sc2,7.5,4.272001872658765
InvDesFlow-AL-DPO,Er5Sc(SbTe)3_relaxed.cif,-0.0017563999,-6.77991449570419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5Sc(SbTe)3_relaxed.cif,-1.3269955,Er5Sc(SbTe)3,6.0,0.0
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InvDesFlow-AL-DPO,DyLuTl2_relaxed.cif,-0.00083292276,-1.5975347738141985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyLuTl2_relaxed.cif,-0.30772954,DyLuTl2,8.0,0.0
InvDesFlow-AL-DPO,CsRb3Se2_relaxed.cif,1.0003215,-9.533058467130538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb3Se2_relaxed.cif,-1.026101,CsRb3Se2,5.333333333333333,1.8856180831641267
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InvDesFlow-AL-DPO,Cs2ScGaBr6_relaxed.cif,0.9988618,-0.5121890966462364,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2ScGaBr6_relaxed.cif,-1.942514,Cs2ScGaBr6,4.2,4.354308211415448
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InvDesFlow-AL-DPO,Er3Pd7_relaxed.cif,-0.0004457906,-8.384405475669376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Pd7_relaxed.cif,-0.9715724,Er3Pd7,11.0,1.2649110640673518
InvDesFlow-AL-DPO,Er3F8_relaxed.cif,1.0018165,-1.5738825722517888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3F8_relaxed.cif,-4.4118867,Er3F8,3.272727272727273,1.7104443383842527
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InvDesFlow-AL-DPO,Er6CoTe2_relaxed.cif,-0.00044624507,-0.4219309297947858,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6CoTe2_relaxed.cif,-0.7570609,Er6CoTe2,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,Dy2YEr8TmIn4_relaxed.cif,-0.00015601143,-5.315358664749255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2YEr8TmIn4_relaxed.cif,-0.2576648,Dy2YEr8TmIn4,12.0,0.0
InvDesFlow-AL-DPO,CsCu2S_relaxed.cif,0.99814355,-1.6715609114448289,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCu2S_relaxed.cif,-0.45568237,CsCu2S,5.75,0.4330127018922193
InvDesFlow-AL-DPO,Cs5Tl2Br11_relaxed.cif,0.99874914,-0.0929220832666441,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs5Tl2Br11_relaxed.cif,-1.5647717,Cs5Tl2Br11,2.5,1.740051084818425
InvDesFlow-AL-DPO,CsLiPr(TeO3)3_relaxed.cif,0.9991696,-6.127936964656614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiPr(TeO3)3_relaxed.cif,-2.0521362,CsLiPr(TeO3)3,2.2666666666666666,1.2364824660660938
InvDesFlow-AL-DPO,CsNa2ScCl8_relaxed.cif,1.0017661,-0.3150261333094067,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2ScCl8_relaxed.cif,-2.082814,CsNa2ScCl8,2.5,2.179449471770337
InvDesFlow-AL-DPO,DyZrO4_relaxed.cif,0.9984274,-0.0870812075621108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZrO4_relaxed.cif,-3.5111597,DyZrO4,2.8333333333333335,2.5440562537456244
InvDesFlow-AL-DPO,Dy6NiBi2_relaxed.cif,-0.001388099,-2.1364542198965137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6NiBi2_relaxed.cif,-0.53636324,Dy6NiBi2,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,Er2TlSnC_relaxed.cif,0.00046421215,-1.028935112250053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2TlSnC_relaxed.cif,-0.46724674,Er2TlSnC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Er6Cd9AgPb2_relaxed.cif,-0.0009963773,-0.0247503573969564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6Cd9AgPb2_relaxed.cif,-0.33978462,Er6Cd9AgPb2,7.111111111111111,1.9688939051854832
InvDesFlow-AL-DPO,Er2Cd3_relaxed.cif,-0.0012702979,-0.8462530401323747,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Cd3_relaxed.cif,-0.30521512,Er2Cd3,6.8,1.9390719429665317
InvDesFlow-AL-DPO,Cs2SbPbBr8_relaxed.cif,0.99812984,-0.661409517492215,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SbPbBr8_relaxed.cif,-1.3286188,Cs2SbPbBr8,2.3333333333333335,1.8408935028645435
InvDesFlow-AL-DPO,CuTe2Pb_relaxed.cif,0.99914193,-0.4347325359474598,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuTe2Pb_relaxed.cif,-0.2724944,CuTe2Pb,3.0,1.224744871391589
InvDesFlow-AL-DPO,CuAg3F6_relaxed.cif,-3.9901584e-05,-1.503343071843835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuAg3F6_relaxed.cif,-1.4749938,CuAg3F6,2.2,1.6613247725836147
InvDesFlow-AL-DPO,Dy3ErGa_relaxed.cif,-0.0010765269,-0.324791592913502,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3ErGa_relaxed.cif,-0.21334425,Dy3ErGa,4.2,3.3105890714493698
InvDesFlow-AL-DPO,Er2Cu3Ir2_relaxed.cif,0.0005908981,-9.148312769632266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Cu3Ir2_relaxed.cif,-0.55051696,Er2Cu3Ir2,4.857142857142857,1.355261854357877
InvDesFlow-AL-DPO,DyBe(AlAu2)2_relaxed.cif,0.0004419312,-6.985887470064974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyBe(AlAu2)2_relaxed.cif,-0.5303791,DyBe(AlAu2)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Dy2AgPd_relaxed.cif,-0.00031630695,-0.6206371205203505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2AgPd_relaxed.cif,-0.59845036,Dy2AgPd,8.0,0.0
InvDesFlow-AL-DPO,CsBiPb_relaxed.cif,0.99451506,-0.0071543842551046,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBiPb_relaxed.cif,-0.26245832,CsBiPb,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Cu2WO4_relaxed.cif,1.0019912,-0.2702773108364872,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2WO4_relaxed.cif,-1.4593818,Cu2WO4,2.357142857142857,0.8949974347244049
InvDesFlow-AL-DPO,DyMg2Au_relaxed.cif,-0.00020817295,-8.836324580239543e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyMg2Au_relaxed.cif,-0.5201531,DyMg2Au,5.0,2.345207879911715
InvDesFlow-AL-DPO,Cs2TlFeCl8_relaxed.cif,0.9988419,-0.1105788126088083,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlFeCl8_relaxed.cif,-1.591517,Cs2TlFeCl8,2.1666666666666665,1.6749792701868151
InvDesFlow-AL-DPO,CsK2TiSe4_relaxed.cif,0.9989716,-0.2048956174113588,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2TiSe4_relaxed.cif,-1.4642909,CsK2TiSe4,2.25,1.713913650100261
InvDesFlow-AL-DPO,DyZrAlAg_relaxed.cif,3.0256808e-05,-1.5669532398042845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZrAlAg_relaxed.cif,-0.32396358,DyZrAlAg,8.0,0.0
InvDesFlow-AL-DPO,CsSn(BO3)2_relaxed.cif,1.0016912,-3.736870667825962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSn(BO3)2_relaxed.cif,-2.547305,CsSn(BO3)2,2.4,1.9595917942265424
InvDesFlow-AL-DPO,CsSr(Hg2I5)2_relaxed.cif,0.9980751,-0.0435434041556176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSr(Hg2I5)2_relaxed.cif,-0.8956009,CsSr(Hg2I5)2,2.5625,1.7666617531378213
InvDesFlow-AL-DPO,CsMnInBr7_relaxed.cif,0.9976604,-0.3004440126394321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMnInBr7_relaxed.cif,-1.4253792,CsMnInBr7,2.3,1.9519221295943134
InvDesFlow-AL-DPO,Er2Mg_relaxed.cif,-0.0011574291,-8.582062408412392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Mg_relaxed.cif,-0.0037138015,Er2Mg,12.0,0.0
InvDesFlow-AL-DPO,CsBiAuBr6_relaxed.cif,0.99889505,-0.5482442340077952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBiAuBr6_relaxed.cif,-1.1278429,CsBiAuBr6,2.4444444444444446,1.892154040658489
InvDesFlow-AL-DPO,DyHoErLu_relaxed.cif,-0.00086064637,-0.0273460639639881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoErLu_relaxed.cif,0.011325866,DyHoErLu,12.0,0.0
InvDesFlow-AL-DPO,CsSrLiMn2H10NCl4_relaxed.cif,0.9986758,-0.7715694264951465,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSrLiMn2H10NCl4_relaxed.cif,-0.9297297,CsSrLiMn2H10NCl4,1.85,1.061838029079765
InvDesFlow-AL-DPO,Dy2AgAs3_relaxed.cif,0.01017255,-0.0426085169289047,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2AgAs3_relaxed.cif,-0.9773153,Dy2AgAs3,4.333333333333333,2.1343747458109497
InvDesFlow-AL-DPO,Dy5Sn4_relaxed.cif,4.3839216e-05,-0.0270336651327425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Sn4_relaxed.cif,-0.65667963,Dy5Sn4,5.333333333333333,1.6666666666666667
InvDesFlow-AL-DPO,Er2Al3Ni2_relaxed.cif,-0.00074555725,-1.1007794489175665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Al3Ni2_relaxed.cif,-0.6281837,Er2Al3Ni2,5.142857142857143,0.8329931278350428
InvDesFlow-AL-DPO,CsK9Hg_relaxed.cif,-0.0037226751,-0.2142480080241904,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK9Hg_relaxed.cif,-0.0055560768,CsK9Hg,6.909090909090909,3.9417242524870546
InvDesFlow-AL-DPO,CsRbHgAu_relaxed.cif,-0.00031720847,-0.0716075624614849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbHgAu_relaxed.cif,-0.33373743,CsRbHgAu,4.5,1.5
InvDesFlow-AL-DPO,Cu4O3F5_relaxed.cif,-0.0017376617,-0.0488364298193034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu4O3F5_relaxed.cif,-1.4326994,Cu4O3F5,2.6666666666666665,1.1055415967851332
InvDesFlow-AL-DPO,CuNiPdAu_relaxed.cif,-0.0008331314,-6.744822915360783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNiPdAu_relaxed.cif,-0.019172162,CuNiPdAu,8.25,2.48746859276655
InvDesFlow-AL-DPO,Cs3CrBr6_relaxed.cif,0.9924325,-1.288538645817894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3CrBr6_relaxed.cif,-1.6767744,Cs3CrBr6,3.2,2.7129319932501077
InvDesFlow-AL-DPO,CsCoAg2F6_relaxed.cif,0.0016045943,-0.7062623515461481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCoAg2F6_relaxed.cif,-1.928615,CsCoAg2F6,2.3,1.7916472867168916
InvDesFlow-AL-DPO,CsBa(FeBr4)2_relaxed.cif,0.9999906,-0.067844578476492,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBa(FeBr4)2_relaxed.cif,-1.5261261,CsBa(FeBr4)2,2.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,Cs2TiBr4_relaxed.cif,-0.0017282292,-7.908208420099331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TiBr4_relaxed.cif,-1.6493388,Cs2TiBr4,4.285714285714286,3.3685217493004562
InvDesFlow-AL-DPO,DyCrP2Ru_relaxed.cif,-0.0010180138,-0.2622766096935359,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCrP2Ru_relaxed.cif,-0.92163324,DyCrP2Ru,6.8,4.621688003316537
InvDesFlow-AL-DPO,ErCoP_relaxed.cif,-0.0008374788,-8.902832753903623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCoP_relaxed.cif,-1.1401204,ErCoP,6.0,4.242640687119285
InvDesFlow-AL-DPO,Dy2Tl3Te5_relaxed.cif,1.0006658,-4.965197327729581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Tl3Te5_relaxed.cif,-0.9442035,Dy2Tl3Te5,5.2,0.8717797887081347
InvDesFlow-AL-DPO,Dy2Au3_relaxed.cif,0.00021559,-0.0291517609860008,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Au3_relaxed.cif,-0.8609079,Dy2Au3,8.0,0.8944271909999159
InvDesFlow-AL-DPO,Cs2RbHoF6_relaxed.cif,0.99948335,-0.1866910745837745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbHoF6_relaxed.cif,-3.6247556,Cs2RbHoF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,CsK4Ba3Ag2_relaxed.cif,0.9997877,-0.2076605066079847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK4Ba3Ag2_relaxed.cif,-0.14156702,CsK4Ba3Ag2,3.3,3.1320919526731648
InvDesFlow-AL-DPO,Dy3HgPd4_relaxed.cif,-0.00051342696,-0.5888558226052067,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3HgPd4_relaxed.cif,-0.8479341,Dy3HgPd4,8.0,0.0
InvDesFlow-AL-DPO,Er3In3Pt2_relaxed.cif,0.00027210265,-7.61176443395788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3In3Pt2_relaxed.cif,-0.8996459,Er3In3Pt2,6.0,1.9364916731037085
InvDesFlow-AL-DPO,Cu2IrPt_relaxed.cif,-0.0013783127,-8.05065551892858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2IrPt_relaxed.cif,-0.08619337,Cu2IrPt,12.0,0.0
InvDesFlow-AL-DPO,Dy8Al2Rh_relaxed.cif,-0.0009901412,-0.2011581632028946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy8Al2Rh_relaxed.cif,-0.33414894,Dy8Al2Rh,4.363636363636363,2.459590774267033
InvDesFlow-AL-DPO,Cs4Na3HgSe4_relaxed.cif,1.0007552,-2.5386581715441547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Na3HgSe4_relaxed.cif,-1.1686473,Cs4Na3HgSe4,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,DyHoCoNi_relaxed.cif,-0.0018519387,-0.8450065669932164,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoCoNi_relaxed.cif,-0.28196806,DyHoCoNi,8.0,0.0
InvDesFlow-AL-DPO,CsHgSbI_relaxed.cif,0.9982823,-0.8906168395868896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHgSbI_relaxed.cif,-0.69886124,CsHgSbI,4.5,2.598076211353316
InvDesFlow-AL-DPO,Dy2HoZnIr4_relaxed.cif,-0.00051822886,-0.4573481837231784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2HoZnIr4_relaxed.cif,-0.7098979,Dy2HoZnIr4,7.75,0.4330127018922193
InvDesFlow-AL-DPO,CsSc(CuCl3)2_relaxed.cif,1.0004755,-5.127705414776905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSc(CuCl3)2_relaxed.cif,-1.7734998,CsSc(CuCl3)2,2.4,1.9595917942265424
InvDesFlow-AL-DPO,CsCa3Br6_relaxed.cif,0.99744534,-0.3555507820846406,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCa3Br6_relaxed.cif,-1.9636259,CsCa3Br6,4.4,1.9078784028338913
InvDesFlow-AL-DPO,ErAl2CdO6_relaxed.cif,0.99956954,-0.0225250187870199,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErAl2CdO6_relaxed.cif,-3.0312705,ErAl2CdO6,3.3,1.7916472867168916
InvDesFlow-AL-DPO,CsAs2Cl7_relaxed.cif,1.0011969,-0.2116293362242844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAs2Cl7_relaxed.cif,-1.3622218,CsAs2Cl7,2.0,1.816590212458495
InvDesFlow-AL-DPO,DyCu2_relaxed.cif,-0.00022380799,-1.0624461464612889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCu2_relaxed.cif,-0.27264822,DyCu2,6.0,4.242640687119285
InvDesFlow-AL-DPO,DyY7In4_relaxed.cif,-0.0004316382,-8.860296806124554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyY7In4_relaxed.cif,-0.36387116,DyY7In4,4.666666666666667,2.2484562605386733
InvDesFlow-AL-DPO,DyHo3InSe7_relaxed.cif,1.00012,-0.5338864824511018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHo3InSe7_relaxed.cif,-1.8894824,DyHo3InSe7,4.166666666666667,1.3437096247164249
InvDesFlow-AL-DPO,Dy2YRh_relaxed.cif,-0.0012956336,-0.362393217424056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2YRh_relaxed.cif,-0.49098098,Dy2YRh,4.0,2.449489742783178
InvDesFlow-AL-DPO,Cu(Bi2Te3)2_relaxed.cif,0.99747527,-0.5852432620058464,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu(Bi2Te3)2_relaxed.cif,-0.17187944,Cu(Bi2Te3)2,3.090909090909091,1.5640591394622958
InvDesFlow-AL-DPO,CuSe7_relaxed.cif,1.0017037,-0.080850572459965,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuSe7_relaxed.cif,-0.35020167,CuSe7,2.5,0.7071067811865476
InvDesFlow-AL-DPO,ErMgZr(TlS2)3_relaxed.cif,1.0012151,-0.5446016492040475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErMgZr(TlS2)3_relaxed.cif,-1.5482448,ErMgZr(TlS2)3,4.5,1.5
InvDesFlow-AL-DPO,CsKNa2GeTe13_relaxed.cif,0.99697995,-0.0257762831230654,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKNa2GeTe13_relaxed.cif,-0.5774816,CsKNa2GeTe13,3.0555555555555554,1.98528537613396
InvDesFlow-AL-DPO,Cs3Y3MnTe8_relaxed.cif,0.9974401,-8.84386562609418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Y3MnTe8_relaxed.cif,-1.3289639,Cs3Y3MnTe8,3.6,2.3323807579381204
InvDesFlow-AL-DPO,Er5Ir3_relaxed.cif,0.00034112483,-0.0198076018441868,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5Ir3_relaxed.cif,-0.83005106,Er5Ir3,5.75,1.7853571071357126
InvDesFlow-AL-DPO,ErSi3Rh_relaxed.cif,0.00042141974,-1.441804796579884,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSi3Rh_relaxed.cif,-0.74763143,ErSi3Rh,5.6,4.2708313008125245
InvDesFlow-AL-DPO,Cu4RuO7_relaxed.cif,-0.002688691,-0.1284534309535284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu4RuO7_relaxed.cif,-1.0125852,Cu4RuO7,3.0,0.816496580927726
InvDesFlow-AL-DPO,CuH4Pd3_relaxed.cif,-0.00067231804,-0.7541996901348773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuH4Pd3_relaxed.cif,-0.113115326,CuH4Pd3,3.4375,0.7043392293490403
InvDesFlow-AL-DPO,DyHoScTe3_relaxed.cif,-0.0012286156,-1.174007803699752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoScTe3_relaxed.cif,-1.3732635,DyHoScTe3,6.0,0.0
InvDesFlow-AL-DPO,ErCd4In4Ag_relaxed.cif,-0.002465669,-0.2888212042136457,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCd4In4Ag_relaxed.cif,-0.1473414,ErCd4In4Ag,9.2,2.08806130178211
InvDesFlow-AL-DPO,CsSnTe_relaxed.cif,1.0019906,-0.0466210802020589,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSnTe_relaxed.cif,-0.7404916,CsSnTe,4.0,2.160246899469287
InvDesFlow-AL-DPO,Cs2RbCeF6_relaxed.cif,0.9996985,-0.7136411413650579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbCeF6_relaxed.cif,-3.5598207,Cs2RbCeF6,2.8,2.227105745132009
InvDesFlow-AL-DPO,Er6AuSe7_relaxed.cif,0.9989635,-0.0396826785357892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6AuSe7_relaxed.cif,-1.9391074,Er6AuSe7,5.714285714285714,1.0301575072754254
InvDesFlow-AL-DPO,Er3Al3ZnSi2_relaxed.cif,-0.00037472695,-9.06583812200414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Al3ZnSi2_relaxed.cif,-0.6166034,Er3Al3ZnSi2,4.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,DyAl5Co_relaxed.cif,-0.000116832554,-1.1591514585558045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyAl5Co_relaxed.cif,-0.48853886,DyAl5Co,6.285714285714286,3.989782869648269
InvDesFlow-AL-DPO,CsTmNb2Te11_relaxed.cif,0.00032176077,-2.1090216874717447,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTmNb2Te11_relaxed.cif,-0.8342519,CsTmNb2Te11,3.933333333333333,2.2647050335284034
InvDesFlow-AL-DPO,CsHg2SbBr8_relaxed.cif,0.99913824,-0.0787118511005698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHg2SbBr8_relaxed.cif,-1.084228,CsHg2SbBr8,1.9166666666666667,1.6562172428626492
InvDesFlow-AL-DPO,Dy2Tm2Hg3_relaxed.cif,-0.0014905035,-0.0136531204904864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Tm2Hg3_relaxed.cif,-0.42143607,Dy2Tm2Hg3,6.285714285714286,1.577908716741037
InvDesFlow-AL-DPO,Er(TmSc2)2_relaxed.cif,-0.0013407022,-0.826274919072877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(TmSc2)2_relaxed.cif,0.0075666457,Er(TmSc2)2,12.0,0.0
InvDesFlow-AL-DPO,Dy4Sc5_relaxed.cif,-0.0014413856,-0.1853020658103259,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4Sc5_relaxed.cif,0.010695875,Dy4Sc5,12.0,0.0
InvDesFlow-AL-DPO,Cs3Sr3LiI8_relaxed.cif,0.99984705,-0.0834705313044867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Sr3LiI8_relaxed.cif,-1.5753633,Cs3Sr3LiI8,3.4,1.9595917942265424
InvDesFlow-AL-DPO,DyLuCoCu_relaxed.cif,-0.001816038,-4.004207858531261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyLuCoCu_relaxed.cif,-0.2102595,DyLuCoCu,8.0,0.0
InvDesFlow-AL-DPO,Dy6TeP2AuSe2_relaxed.cif,-0.0018608421,-6.65252508776367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6TeP2AuSe2_relaxed.cif,-1.6854539,Dy6TeP2AuSe2,5.583333333333333,0.759202798262025
InvDesFlow-AL-DPO,ErSnRh_relaxed.cif,0.0010849759,-6.502579441787896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSnRh_relaxed.cif,-0.84575224,ErSnRh,3.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,DyTmAl4_relaxed.cif,0.00022512302,-9.41264552444462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmAl4_relaxed.cif,-0.51711106,DyTmAl4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,CsK8Rb2Tl_relaxed.cif,-0.003382828,-0.6895969878129263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK8Rb2Tl_relaxed.cif,0.02902776,CsK8Rb2Tl,6.0,3.366501646120693
InvDesFlow-AL-DPO,CsVHgF6_relaxed.cif,1.00015,-0.9978680083189928,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsVHgF6_relaxed.cif,-2.7333138,CsVHgF6,3.111111111111111,3.177855476905576
InvDesFlow-AL-DPO,Dy3Al3FeGe2_relaxed.cif,-0.00077301636,-1.2649214341376824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Al3FeGe2_relaxed.cif,-0.6786883,Dy3Al3FeGe2,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,CsLi4F7_relaxed.cif,0.9999248,-0.2392533415496872,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLi4F7_relaxed.cif,-2.637528,CsLi4F7,3.5833333333333335,1.8008485654145256
InvDesFlow-AL-DPO,Er3Tl4SbTe8_relaxed.cif,1.0007186,-4.5724693671958535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Tl4SbTe8_relaxed.cif,-0.9904963,Er3Tl4SbTe8,4.5,1.5
InvDesFlow-AL-DPO,CsTi2SnS4_relaxed.cif,1.0001588,-0.0331707316250049,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTi2SnS4_relaxed.cif,-1.4660753,CsTi2SnS4,3.375,1.79843682124227
InvDesFlow-AL-DPO,Er2ZnGa4Pd3_relaxed.cif,-0.0001438111,-0.5259309682296348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2ZnGa4Pd3_relaxed.cif,-0.73116887,Er2ZnGa4Pd3,6.0,1.6733200530681511
InvDesFlow-AL-DPO,Dy2GaNi7Pd2_relaxed.cif,-0.00073512644,-0.6610110519711175,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2GaNi7Pd2_relaxed.cif,-0.44856176,Dy2GaNi7Pd2,10.166666666666666,2.3033791601808753
InvDesFlow-AL-DPO,Er2InOs_relaxed.cif,-0.00066809356,-7.538606277387035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2InOs_relaxed.cif,-0.3619678,Er2InOs,7.0,3.3166247903554
InvDesFlow-AL-DPO,Cs5In2SbPb_relaxed.cif,0.99804056,-0.0398182414703425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs5In2SbPb_relaxed.cif,-0.2691757,Cs5In2SbPb,4.111111111111111,2.960647243216495
InvDesFlow-AL-DPO,CuSe9_relaxed.cif,0.99953175,-0.0630410239471946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuSe9_relaxed.cif,-0.36236027,CuSe9,2.4,0.66332495807108
InvDesFlow-AL-DPO,Er3Tm5ZrCdIn_relaxed.cif,-0.00064783543,-0.0260425095400391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Tm5ZrCdIn_relaxed.cif,-0.1113379,Er3Tm5ZrCdIn,6.909090909090909,2.2342192231717286
InvDesFlow-AL-DPO,CsMnInCl6_relaxed.cif,1.0010467,-0.2800031922932548,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMnInCl6_relaxed.cif,-1.6095264,CsMnInCl6,2.2222222222222223,1.617802197617893
InvDesFlow-AL-DPO,CuNiPdPt_relaxed.cif,-0.0006901808,-0.045343107180128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNiPdPt_relaxed.cif,-0.12471086,CuNiPdPt,12.0,0.0
InvDesFlow-AL-DPO,CsRb2NaI4_relaxed.cif,0.9986491,-0.1112279071099111,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2NaI4_relaxed.cif,-1.5747098,CsRb2NaI4,5.25,0.82915619758885
InvDesFlow-AL-DPO,CuGeI4_relaxed.cif,1.0002264,-0.0698036930786541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuGeI4_relaxed.cif,-0.38908792,CuGeI4,2.6666666666666665,0.9428090415820635
InvDesFlow-AL-DPO,DyY2In_relaxed.cif,-0.00043730065,-7.621918188251125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyY2In_relaxed.cif,-0.26068062,DyY2In,5.5,1.6583123951777
InvDesFlow-AL-DPO,CsKSrI3_relaxed.cif,0.999962,-1.2161774373935683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKSrI3_relaxed.cif,-1.6806773,CsKSrI3,4.0,0.816496580927726
InvDesFlow-AL-DPO,Dy6C3Se2S_relaxed.cif,-0.00071901456,-1.5038383820613029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6C3Se2S_relaxed.cif,-1.3043336,Dy6C3Se2S,4.5,1.5
InvDesFlow-AL-DPO,CsLiHoS3_relaxed.cif,0.99960446,-0.3248293536972223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiHoS3_relaxed.cif,-1.7838681,CsLiHoS3,3.0833333333333335,1.8008485654145256
InvDesFlow-AL-DPO,ErSc2Co_relaxed.cif,-0.0014776029,-7.278885655607498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSc2Co_relaxed.cif,-0.21602231,ErSc2Co,4.0,2.449489742783178
InvDesFlow-AL-DPO,Er2InSi2_relaxed.cif,-4.003197e-05,1.7106932497758892e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2InSi2_relaxed.cif,-0.6583015,Er2InSi2,3.6,2.244994432064365
InvDesFlow-AL-DPO,DyYSn_relaxed.cif,-1.4528632e-06,-0.4861721576105396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYSn_relaxed.cif,-0.55714285,DyYSn,5.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,CsSmMnI7_relaxed.cif,0.99989176,-0.0896175601774143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSmMnI7_relaxed.cif,-1.3206228,CsSmMnI7,2.5,2.3345235059857505
InvDesFlow-AL-DPO,CsLiNdF6_relaxed.cif,0.9999529,-0.2688612377011292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiNdF6_relaxed.cif,-3.4475234,CsLiNdF6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,ErTi3S4_relaxed.cif,-0.0011708662,-0.0113161033055213,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErTi3S4_relaxed.cif,-1.7855011,ErTi3S4,5.125,0.33071891388307384
InvDesFlow-AL-DPO,CsLiCl2_relaxed.cif,0.99836946,-0.0655647110574877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiCl2_relaxed.cif,-2.1782014,CsLiCl2,4.0,2.449489742783178
InvDesFlow-AL-DPO,CsBaHgAu_relaxed.cif,-0.0011077821,-0.153258276182696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBaHgAu_relaxed.cif,-0.44667122,CsBaHgAu,8.0,0.0
InvDesFlow-AL-DPO,ErHfNiIr_relaxed.cif,-0.0014454871,-0.6676304378495036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErHfNiIr_relaxed.cif,-0.7508645,ErHfNiIr,7.5,0.8660254037844386
InvDesFlow-AL-DPO,CsNa2ZrBr8_relaxed.cif,0.99897325,-3.081311399654376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2ZrBr8_relaxed.cif,-1.7814009,CsNa2ZrBr8,3.3333333333333335,2.5276251480171834
InvDesFlow-AL-DPO,CsNaNbO3_relaxed.cif,0.99901867,-0.4739875852215219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaNbO3_relaxed.cif,-2.511819,CsNaNbO3,2.5,1.2583057392117916
InvDesFlow-AL-DPO,ErPd8_relaxed.cif,-0.0005097985,-6.352477165362029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErPd8_relaxed.cif,-0.43803367,ErPd8,12.0,0.0
InvDesFlow-AL-DPO,CsB2IrO8_relaxed.cif,0.99856675,-3.220605116344203e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsB2IrO8_relaxed.cif,-1.732285,CsB2IrO8,2.5,2.327373340628157
InvDesFlow-AL-DPO,DyHoAlSn_relaxed.cif,-5.635619e-05,-1.1295945332554256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoAlSn_relaxed.cif,-0.60182834,DyHoAlSn,12.0,0.0
InvDesFlow-AL-DPO,DyErScTlHg2_relaxed.cif,-0.0019616075,-5.7810632612200616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyErScTlHg2_relaxed.cif,-0.4128606,DyErScTlHg2,8.0,0.0
InvDesFlow-AL-DPO,ErCd3O_relaxed.cif,-0.0013059154,-0.5317401272051172,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCd3O_relaxed.cif,-1.0507966,ErCd3O,1.6,0.4898979485566356
InvDesFlow-AL-DPO,Dy5Tl2O_relaxed.cif,-0.001046706,-7.106641376615935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Tl2O_relaxed.cif,-1.0502491,Dy5Tl2O,3.75,1.7853571071357126
InvDesFlow-AL-DPO,Er5InHg2_relaxed.cif,-0.00085603073,-3.966049879386891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5InHg2_relaxed.cif,-0.39883476,Er5InHg2,5.75,2.947456530637899
InvDesFlow-AL-DPO,CsH3SO5_relaxed.cif,0.9995122,-1.1558652337803863,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsH3SO5_relaxed.cif,-1.7710782,CsH3SO5,1.8,1.2489995996796797
InvDesFlow-AL-DPO,CsCaErI6_relaxed.cif,0.99813676,-8.513475530441088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCaErI6_relaxed.cif,-1.6978879,CsCaErI6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,CsEr2TlBr7_relaxed.cif,0.99841845,-1.277932864429839,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsEr2TlBr7_relaxed.cif,-1.9628685,CsEr2TlBr7,2.909090909090909,1.729663417312768
InvDesFlow-AL-DPO,Dy6InNi2_relaxed.cif,-0.0013736151,-6.69038616883105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6InNi2_relaxed.cif,-0.34266275,Dy6InNi2,3.6666666666666665,3.144660377352202
InvDesFlow-AL-DPO,CsRbTlPb_relaxed.cif,-0.0017502308,-0.1071068327438236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbTlPb_relaxed.cif,-0.16867587,CsRbTlPb,4.5,1.5
InvDesFlow-AL-DPO,CuBiPd_relaxed.cif,0.0008418262,-0.3142533579703868,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuBiPd_relaxed.cif,-0.10341297,CuBiPd,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Er5Rh2_relaxed.cif,-0.0009095967,-0.7318908715883988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5Rh2_relaxed.cif,-0.6100421,Er5Rh2,3.857142857142857,1.7261494247992246
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InvDesFlow-AL-DPO,Cs3Ce2PbS6_relaxed.cif,0.99755514,-7.576680432633446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Ce2PbS6_relaxed.cif,-1.7782185,Cs3Ce2PbS6,4.5,1.5
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InvDesFlow-AL-DPO,CsK6RbO3_relaxed.cif,-0.00047858804,-0.0364736500462288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK6RbO3_relaxed.cif,-0.8173697,CsK6RbO3,2.909090909090909,1.6762808104168887
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InvDesFlow-AL-DPO,DySc5Se6_relaxed.cif,-0.0020263754,-3.030545236979725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySc5Se6_relaxed.cif,-1.8197991,DySc5Se6,6.0,0.0
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InvDesFlow-AL-DPO,ErCoH2N_relaxed.cif,1.7397106e-05,-5.357502465952494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCoH2N_relaxed.cif,-0.8635328,ErCoH2N,4.4,3.8781438859330635
InvDesFlow-AL-DPO,Dy8GeTe4As2S_relaxed.cif,-0.0021995008,-9.683697913852021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy8GeTe4As2S_relaxed.cif,-1.618366,Dy8GeTe4As2S,4.75,1.3919410907075054
InvDesFlow-AL-DPO,CsBi2HBr8_relaxed.cif,1.0001507,-0.8588070867831893,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBi2HBr8_relaxed.cif,-1.1892107,CsBi2HBr8,2.5833333333333335,1.6051133570215186
InvDesFlow-AL-DPO,CsKTlH2N_relaxed.cif,1.0001333,-0.076293604964951,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKTlH2N_relaxed.cif,-0.3003984,CsKTlH2N,2.0,1.0
InvDesFlow-AL-DPO,CsBaBiO3_relaxed.cif,0.99950385,-1.2030850788755308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBaBiO3_relaxed.cif,-2.1100576,CsBaBiO3,3.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,CuO2_relaxed.cif,-0.0045009814,-3.39381640072358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuO2_relaxed.cif,-0.55944145,CuO2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,CsAlH3O4_relaxed.cif,1.0008591,-0.3316642330342806,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAlH3O4_relaxed.cif,-2.0794847,CsAlH3O4,1.6666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Dy2Ga3_relaxed.cif,2.6389956e-05,-7.574041382521849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Ga3_relaxed.cif,-0.6545028,Dy2Ga3,4.0,1.7888543819998317
InvDesFlow-AL-DPO,ErAl5Pt_relaxed.cif,0.00024118647,-1.079057545605986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErAl5Pt_relaxed.cif,-0.6737274,ErAl5Pt,6.285714285714286,3.9897828696482693
InvDesFlow-AL-DPO,DyLu2_relaxed.cif,-0.00092632324,-6.809878425065681e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyLu2_relaxed.cif,0.0014909208,DyLu2,12.0,0.0
InvDesFlow-AL-DPO,Dy(Re2Si)2_relaxed.cif,-0.0013181381,2.2977990859704192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(Re2Si)2_relaxed.cif,-0.4934194,Dy(Re2Si)2,7.142857142857143,3.6421567954234186
InvDesFlow-AL-DPO,CsLiTlIn7Co_relaxed.cif,-0.0014783666,-0.3093245913664859,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiTlIn7Co_relaxed.cif,-0.1094369,CsLiTlIn7Co,3.4545454545454546,3.5767846496192726
InvDesFlow-AL-DPO,Cu3Au16_relaxed.cif,0.00067964196,-7.79746735227048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3Au16_relaxed.cif,0.0074112564,Cu3Au16,11.894736842105264,0.30689220499185793
InvDesFlow-AL-DPO,Dy3Tm3AgSn2_relaxed.cif,0.00012175366,-0.0364560353521826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Tm3AgSn2_relaxed.cif,-0.480286,Dy3Tm3AgSn2,6.888888888888889,5.043024763515652
InvDesFlow-AL-DPO,CsMnSi2(S3Cl)2_relaxed.cif,0.99786115,-0.7804522115280678,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMnSi2(S3Cl)2_relaxed.cif,-1.2142487,CsMnSi2(S3Cl)2,3.1666666666666665,2.4776781245530843
InvDesFlow-AL-DPO,CsRbAu_relaxed.cif,-0.0021518692,-8.098731763517974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbAu_relaxed.cif,-0.31891,CsRbAu,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Cs3GdH5_relaxed.cif,0.9973264,-0.0613769823422389,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3GdH5_relaxed.cif,-0.44442126,Cs3GdH5,4.111111111111111,2.3306863292670035
InvDesFlow-AL-DPO,CsKSrCl4_relaxed.cif,1.0011759,-0.9162873739025904,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKSrCl4_relaxed.cif,-2.574125,CsKSrCl4,3.0,1.6035674514745464
InvDesFlow-AL-DPO,Cs2RbZrI6_relaxed.cif,0.85899425,-2.484928164138669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbZrI6_relaxed.cif,-1.4546411,Cs2RbZrI6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Cs6In9B_relaxed.cif,-0.0014197007,-0.2145686901641373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs6In9B_relaxed.cif,-0.11118983,Cs6In9B,3.8125,2.2698774746668597
InvDesFlow-AL-DPO,CsCd2In3_relaxed.cif,-0.0028972067,-7.826831076241088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCd2In3_relaxed.cif,-0.12492216,CsCd2In3,7.5,2.753785273643051
InvDesFlow-AL-DPO,CsHoGaF7_relaxed.cif,1.0024344,-0.6346018639758345,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHoGaF7_relaxed.cif,-3.6276329,CsHoGaF7,2.1,1.972308292331602
InvDesFlow-AL-DPO,CsYbSbO4_relaxed.cif,0.0056660995,-2.82425363906155,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsYbSbO4_relaxed.cif,-2.447658,CsYbSbO4,3.0,1.8516401995451028
InvDesFlow-AL-DPO,Cs4Te2O5_relaxed.cif,1.00001,-0.1581943632048502,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Te2O5_relaxed.cif,-1.7424065,Cs4Te2O5,2.4545454545454546,1.5587661999529314
InvDesFlow-AL-DPO,CsKPb4_relaxed.cif,0.00031134114,-4.239233597384556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKPb4_relaxed.cif,-0.2014093,CsKPb4,5.666666666666667,2.6246692913372702
InvDesFlow-AL-DPO,Dy3Y5Sc_relaxed.cif,-0.0009995289,-0.2150215004491278,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Y5Sc_relaxed.cif,0.013924092,Dy3Y5Sc,12.0,0.0
InvDesFlow-AL-DPO,Er8Al2Ni_relaxed.cif,-0.0009004101,-0.4754217732566932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er8Al2Ni_relaxed.cif,-0.23261139,Er8Al2Ni,5.2727272727272725,3.645443210138804
InvDesFlow-AL-DPO,DyY_relaxed.cif,-0.0009992607,-0.1250727429913321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyY_relaxed.cif,0.016344547,DyY,12.0,0.0
InvDesFlow-AL-DPO,Dy3TlIn13SnPb_relaxed.cif,0.00076081976,-0.0108368314650608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3TlIn13SnPb_relaxed.cif,-0.27750245,Dy3TlIn13SnPb,9.052631578947368,1.190916684103659
InvDesFlow-AL-DPO,DyFe5Si2_relaxed.cif,-3.7565827e-05,-0.3806802831988736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyFe5Si2_relaxed.cif,-0.40829116,DyFe5Si2,6.5,2.5495097567963922
InvDesFlow-AL-DPO,Er4CdIn3_relaxed.cif,-0.00069266185,-2.5534540251879745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4CdIn3_relaxed.cif,-0.39232886,Er4CdIn3,8.0,0.0
InvDesFlow-AL-DPO,CsRb6O_relaxed.cif,-0.000116057694,-0.0370385148174883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb6O_relaxed.cif,-0.474956,CsRb6O,3.0,3.774917217635375
InvDesFlow-AL-DPO,ErScMo4_relaxed.cif,-0.0011020266,-1.0068195530079977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErScMo4_relaxed.cif,-0.022875234,ErScMo4,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,Cs3NaAu_relaxed.cif,0.99883723,-0.1413509017379334,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3NaAu_relaxed.cif,-0.18398121,Cs3NaAu,2.6,1.7435595774162693
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InvDesFlow-AL-DPO,Dy2In2Sn_relaxed.cif,0.0008274242,-5.980109918498262e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2In2Sn_relaxed.cif,-0.5052986,Dy2In2Sn,5.6,1.9595917942265424
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InvDesFlow-AL-DPO,ErCo3Sn_relaxed.cif,0.00010176003,-0.0490294555714178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCo3Sn_relaxed.cif,-0.24890195,ErCo3Sn,5.2,5.5641710972974225
InvDesFlow-AL-DPO,Cs2TiPbBr6_relaxed.cif,0.99065876,-0.4849098078026737,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TiPbBr6_relaxed.cif,-1.6295758,Cs2TiPbBr6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Cs3SmZn2O6_relaxed.cif,0.99883187,-1.594869355080164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3SmZn2O6_relaxed.cif,-2.0188804,Cs3SmZn2O6,3.1666666666666665,2.4776781245530843
InvDesFlow-AL-DPO,CsBiRuO4_relaxed.cif,0.997596,-1.2553499086988212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBiRuO4_relaxed.cif,-1.603807,CsBiRuO4,2.4285714285714284,1.3997084244475304
InvDesFlow-AL-DPO,Cs3Sn(H3N)4_relaxed.cif,0.99942505,-0.0567311820994409,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Sn(H3N)4_relaxed.cif,-0.35977715,Cs3Sn(H3N)4,1.9,1.4106735979665883
InvDesFlow-AL-DPO,CsTlHg3Au2_relaxed.cif,-0.0016893223,-0.3470686619534056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTlHg3Au2_relaxed.cif,-0.13392638,CsTlHg3Au2,4.714285714285714,0.8806305718527109
InvDesFlow-AL-DPO,Cs3Sr(ZrSe3)2_relaxed.cif,0.998458,-7.169153823441493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Sr(ZrSe3)2_relaxed.cif,-1.6770008,Cs3Sr(ZrSe3)2,4.0,2.0
InvDesFlow-AL-DPO,DyHoErGa_relaxed.cif,-0.0015173629,-5.4642267404449454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoErGa_relaxed.cif,-0.32551143,DyHoErGa,7.0,3.3166247903554
InvDesFlow-AL-DPO,CsSn2Pt_relaxed.cif,0.002154149,-4.263385253867069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSn2Pt_relaxed.cif,-0.45689818,CsSn2Pt,5.25,2.48746859276655
InvDesFlow-AL-DPO,CsKCdSbI8_relaxed.cif,0.99845946,-0.2843907522394528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKCdSbI8_relaxed.cif,-1.030644,CsKCdSbI8,1.6666666666666667,1.1055415967851332
InvDesFlow-AL-DPO,Cu3F7_relaxed.cif,-0.0005412847,-0.0532107941314482,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3F7_relaxed.cif,-1.7815671,Cu3F7,2.4,1.2000000000000002
InvDesFlow-AL-DPO,DyErHgIr_relaxed.cif,-0.00070139393,-4.120826592908548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyErHgIr_relaxed.cif,-0.62883925,DyErHgIr,8.0,0.0
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InvDesFlow-AL-DPO,Cs8Tl3In(Bi3Sb)2_relaxed.cif,0.9981408,-0.0147098157895264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs8Tl3In(Bi3Sb)2_relaxed.cif,-0.35430485,Cs8Tl3In(Bi3Sb)2,3.85,2.1511624764298953
InvDesFlow-AL-DPO,Dy5InIr2_relaxed.cif,-0.00074178725,-5.6562434485746283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5InIr2_relaxed.cif,-0.68673074,Dy5InIr2,5.5,3.0
InvDesFlow-AL-DPO,CuH4O5F2_relaxed.cif,0.99990034,-1.0565657795843926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuH4O5F2_relaxed.cif,-1.1175673,CuH4O5F2,1.5,0.8660254037844386
InvDesFlow-AL-DPO,CsAg2SnI6_relaxed.cif,1.0007129,-0.0938057757338849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAg2SnI6_relaxed.cif,-0.70662546,CsAg2SnI6,3.1,1.445683229480096
InvDesFlow-AL-DPO,CsLiHfO3_relaxed.cif,0.9988358,-0.6031613691786892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiHfO3_relaxed.cif,-2.9759672,CsLiHfO3,4.5,2.0615528128088303
InvDesFlow-AL-DPO,Cs2RbTe3Au_relaxed.cif,0.9997765,-0.1184772312363553,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbTe3Au_relaxed.cif,-0.9100517,Cs2RbTe3Au,2.857142857142857,1.8070158058105026
InvDesFlow-AL-DPO,Cu8AsPd4_relaxed.cif,-0.0007061623,-0.0041389426481343,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu8AsPd4_relaxed.cif,-0.1651894,Cu8AsPd4,11.923076923076923,0.26646935501059643
InvDesFlow-AL-DPO,DyInCuAg_relaxed.cif,-0.0005183518,-5.8844708989688815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyInCuAg_relaxed.cif,-0.31686258,DyInCuAg,8.0,0.0
InvDesFlow-AL-DPO,DyErS2_relaxed.cif,-0.0016068891,-1.0108305056636441e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyErS2_relaxed.cif,-2.2392368,DyErS2,6.0,0.0
InvDesFlow-AL-DPO,DyEr3(TlS2)4_relaxed.cif,1.0013995,-8.761376119858768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyEr3(TlS2)4_relaxed.cif,-1.8124595,DyEr3(TlS2)4,4.5,1.5
InvDesFlow-AL-DPO,CsKSnPbI5_relaxed.cif,0.99969137,-0.2015189102247672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKSnPbI5_relaxed.cif,-1.1648656,CsKSnPbI5,3.111111111111111,1.9688939051854832
InvDesFlow-AL-DPO,Er6SiTe3PS_relaxed.cif,0.00028185546,-1.3135319769564897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6SiTe3PS_relaxed.cif,-1.5882248,Er6SiTe3PS,4.5,1.5
InvDesFlow-AL-DPO,Er3(FeSi)4_relaxed.cif,0.00044278428,-0.5314017800062034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3(FeSi)4_relaxed.cif,-0.6204293,Er3(FeSi)4,6.0,3.7416573867739413
InvDesFlow-AL-DPO,DyTmAgIr_relaxed.cif,-0.00038076937,-3.212732315460199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmAgIr_relaxed.cif,-0.60513693,DyTmAgIr,8.0,0.0
InvDesFlow-AL-DPO,Cs3NaMnCl7_relaxed.cif,1.0005056,-0.0953816207186475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3NaMnCl7_relaxed.cif,-2.015746,Cs3NaMnCl7,3.1666666666666665,2.9953667926019047
InvDesFlow-AL-DPO,DyCd3Hg2(GePd3)2_relaxed.cif,0.00013127923,-0.6395490567467497,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCd3Hg2(GePd3)2_relaxed.cif,-0.48592368,DyCd3Hg2(GePd3)2,3.857142857142857,2.356060357495806
InvDesFlow-AL-DPO,CsMnCuHgCl7_relaxed.cif,0.99989295,-0.6283424018398373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMnCuHgCl7_relaxed.cif,-1.3790293,CsMnCuHgCl7,3.272727272727273,2.0928844424038795
InvDesFlow-AL-DPO,Er4AlCdCuAu_relaxed.cif,-0.00060316175,-0.2165921829372232,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4AlCdCuAu_relaxed.cif,-0.4662338,Er4AlCdCuAu,8.0,0.0
InvDesFlow-AL-DPO,DyPt3Rh2_relaxed.cif,-0.0010534935,-0.7474129758122381,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyPt3Rh2_relaxed.cif,-0.62148666,DyPt3Rh2,8.0,2.0
InvDesFlow-AL-DPO,CsRbHfBr6_relaxed.cif,-0.0016991049,-0.2104137004968816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbHfBr6_relaxed.cif,-1.9894679,CsRbHfBr6,2.6666666666666665,2.357022603955158
InvDesFlow-AL-DPO,DyAl2CdAg4_relaxed.cif,-0.0008415729,-0.5722572092062813,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyAl2CdAg4_relaxed.cif,-0.24257196,DyAl2CdAg4,7.0,3.3166247903554
InvDesFlow-AL-DPO,CsRb2SmI6_relaxed.cif,0.9966011,-7.21413886719557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2SmI6_relaxed.cif,-1.7131112,CsRb2SmI6,3.2,2.7129319932501077
InvDesFlow-AL-DPO,Dy4Cd2SbPd3_relaxed.cif,9.794161e-05,-0.4016509714082401,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4Cd2SbPd3_relaxed.cif,-0.7962642,Dy4Cd2SbPd3,4.7,1.676305461424021
InvDesFlow-AL-DPO,DyBH6CO11_relaxed.cif,0.9982246,-1.548594726393418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyBH6CO11_relaxed.cif,-1.6912228,DyBH6CO11,1.7,1.3453624047073711
InvDesFlow-AL-DPO,Dy2MgCo2_relaxed.cif,-0.000462424,-8.618788500166477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2MgCo2_relaxed.cif,-0.1998269,Dy2MgCo2,3.6,2.244994432064365
InvDesFlow-AL-DPO,DyMgTl6_relaxed.cif,0.0004889257,3.088531343406726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyMgTl6_relaxed.cif,-0.0910829,DyMgTl6,12.0,0.0
InvDesFlow-AL-DPO,Dy(GaPd4)2_relaxed.cif,-0.00050327554,-9.460227194591829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(GaPd4)2_relaxed.cif,-0.6707977,Dy(GaPd4)2,6.181818181818182,2.0810042076835633
InvDesFlow-AL-DPO,CsIn2I7_relaxed.cif,0.9974061,-0.0688530598641807,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsIn2I7_relaxed.cif,-0.9408134,CsIn2I7,2.8,3.280243893371345
InvDesFlow-AL-DPO,DyZn2AgAu2_relaxed.cif,-8.267164e-05,-0.7781754243825192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZn2AgAu2_relaxed.cif,-0.48520106,DyZn2AgAu2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,DyHo2Tl_relaxed.cif,-0.0005473383,-3.527232399640104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHo2Tl_relaxed.cif,-0.16846195,DyHo2Tl,12.0,0.0
InvDesFlow-AL-DPO,Er2AlIr2_relaxed.cif,4.7251582e-05,-7.496649479547547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2AlIr2_relaxed.cif,-0.9510422,Er2AlIr2,4.8,1.8330302779823362
InvDesFlow-AL-DPO,ErSi2Sn2Pt7_relaxed.cif,0.00047020987,-8.26473719410962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSi2Sn2Pt7_relaxed.cif,-0.81494784,ErSi2Sn2Pt7,4.5,3.685557397915997
InvDesFlow-AL-DPO,CsVO3_relaxed.cif,1.0009227,-0.9317624213908676,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsVO3_relaxed.cif,-2.4574614,CsVO3,2.8,1.9390719429665317
InvDesFlow-AL-DPO,Dy2BPt6_relaxed.cif,-0.0011697933,-0.9993372334694436,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2BPt6_relaxed.cif,-0.9755528,Dy2BPt6,4.0,4.546060565661952
InvDesFlow-AL-DPO,Dy2AlSn_relaxed.cif,-0.0002305843,-1.0249589272129889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2AlSn_relaxed.cif,-0.6040496,Dy2AlSn,12.0,0.0
InvDesFlow-AL-DPO,Dy3(ScPd)2_relaxed.cif,0.00025461614,-9.824835149332009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3(ScPd)2_relaxed.cif,-0.5232953,Dy3(ScPd)2,3.7142857142857144,1.5779087167410373
InvDesFlow-AL-DPO,Cs2TlOsO5_relaxed.cif,1.0016056,-0.4480235567410563,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlOsO5_relaxed.cif,-1.6633611,Cs2TlOsO5,2.5555555555555554,1.7708197167232473
InvDesFlow-AL-DPO,DyY3Ho4_relaxed.cif,-0.0010770783,-0.8791627496343923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyY3Ho4_relaxed.cif,0.017555416,DyY3Ho4,12.0,0.0
InvDesFlow-AL-DPO,CsLi2TbI6_relaxed.cif,0.9956931,-0.0423431897654602,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLi2TbI6_relaxed.cif,-1.5469732,CsLi2TbI6,4.2,1.469693845669907
InvDesFlow-AL-DPO,Dy2GaHg_relaxed.cif,-0.0011402965,-5.509882829809551e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2GaHg_relaxed.cif,-0.5273449,Dy2GaHg,6.75,0.4330127018922193
InvDesFlow-AL-DPO,CsTl(GaI2)2_relaxed.cif,0.9987333,-0.1518526865201888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl(GaI2)2_relaxed.cif,-0.8999299,CsTl(GaI2)2,4.125,1.4523687548277813
InvDesFlow-AL-DPO,DyCdHg2_relaxed.cif,-0.0017091371,-1.6747429036460135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCdHg2_relaxed.cif,-0.15601462,DyCdHg2,6.0,0.0
InvDesFlow-AL-DPO,CsK5(RbSr)2_relaxed.cif,-0.0044014826,-1.091580248219755,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK5(RbSr)2_relaxed.cif,-0.14557298,CsK5(RbSr)2,7.7,0.6403124237432849
InvDesFlow-AL-DPO,CuRe4P11_relaxed.cif,0.00030655414,-0.8631945190946752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuRe4P11_relaxed.cif,-0.31161714,CuRe4P11,5.0,1.8027756377319946
InvDesFlow-AL-DPO,CuRePdPt6_relaxed.cif,-0.0012084171,-0.0434033732738142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuRePdPt6_relaxed.cif,-0.12115519,CuRePdPt6,12.0,0.0
InvDesFlow-AL-DPO,CsIn2AgI7_relaxed.cif,0.9995128,-0.1480163693770183,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsIn2AgI7_relaxed.cif,-0.88243127,CsIn2AgI7,2.4545454545454546,1.304790917673393
InvDesFlow-AL-DPO,Dy6YHo3Sc2_relaxed.cif,-0.0014394447,-0.3882449194903035,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6YHo3Sc2_relaxed.cif,0.010701492,Dy6YHo3Sc2,11.916666666666666,0.2763853991962833
InvDesFlow-AL-DPO,CsCu2TeBr8_relaxed.cif,0.9983951,-7.790449538861284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCu2TeBr8_relaxed.cif,-0.9195683,CsCu2TeBr8,2.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,CsGa3Br8_relaxed.cif,0.9985461,-0.1600965671241527,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsGa3Br8_relaxed.cif,-1.3534628,CsGa3Br8,2.4166666666666665,2.5644470922381863
InvDesFlow-AL-DPO,DyMn(TlSe2)2_relaxed.cif,1.0012747,-0.4689779485852082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyMn(TlSe2)2_relaxed.cif,-1.0995013,DyMn(TlSe2)2,4.5,1.5
InvDesFlow-AL-DPO,Dy3MgCo8_relaxed.cif,-0.0011795014,-1.0887038582492688e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3MgCo8_relaxed.cif,-0.13413914,Dy3MgCo8,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Cs2Tl3Bi2Cl9_relaxed.cif,1.0028597,-0.21213179414566,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2Tl3Bi2Cl9_relaxed.cif,-1.5797771,Cs2Tl3Bi2Cl9,2.8125,2.1277555663186503
InvDesFlow-AL-DPO,CuPbO2_relaxed.cif,0.9982358,-2.816120752315255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuPbO2_relaxed.cif,-1.0707784,CuPbO2,2.5,2.0615528128088303
InvDesFlow-AL-DPO,ErInAgRh_relaxed.cif,-0.0004541427,-0.2642134649625193,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErInAgRh_relaxed.cif,-0.5616071,ErInAgRh,8.0,0.0
InvDesFlow-AL-DPO,Cs4Te3AuBr12_relaxed.cif,0.9986315,-0.0718264561578313,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Te3AuBr12_relaxed.cif,-1.1989026,Cs4Te3AuBr12,2.45,1.5644487847162014
InvDesFlow-AL-DPO,Er8In3_relaxed.cif,7.6681376e-05,-6.430679593054553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er8In3_relaxed.cif,-0.2692456,Er8In3,11.090909090909092,1.2398346997259868
InvDesFlow-AL-DPO,Dy5Tl3Pd2_relaxed.cif,-0.0004371032,-0.1294306273343733,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Tl3Pd2_relaxed.cif,-0.5763766,Dy5Tl3Pd2,4.3,2.0024984394500787
InvDesFlow-AL-DPO,Er2SnPb_relaxed.cif,-0.00053809956,-0.4826543675646674,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2SnPb_relaxed.cif,-0.5843371,Er2SnPb,12.0,0.0
InvDesFlow-AL-DPO,Cs2SbSe_relaxed.cif,1.0046692,-0.0334809946710301,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SbSe_relaxed.cif,-0.87454283,Cs2SbSe,4.0,3.0
InvDesFlow-AL-DPO,CsK2Rb7O_relaxed.cif,-0.0008573085,-0.0614086890835669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2Rb7O_relaxed.cif,-0.34702492,CsK2Rb7O,4.2727272727272725,3.670296225124791
InvDesFlow-AL-DPO,CsInAsBr_relaxed.cif,-0.00026698783,-0.1000012122071965,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsInAsBr_relaxed.cif,-0.9980991,CsInAsBr,3.5,1.8027756377319946
InvDesFlow-AL-DPO,Dy(HO)4_relaxed.cif,0.9990766,-0.6927175797988614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(HO)4_relaxed.cif,-1.9760716,Dy(HO)4,1.7777777777777777,2.199887763691481
InvDesFlow-AL-DPO,Dy2YHoErTm2Sc_relaxed.cif,-0.0013213344,-0.8305231701125736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2YHoErTm2Sc_relaxed.cif,0.0076846927,Dy2YHoErTm2Sc,12.0,0.0
InvDesFlow-AL-DPO,Cu4Te11_relaxed.cif,0.002519384,-0.0286081116046978,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu4Te11_relaxed.cif,-0.3214237,Cu4Te11,3.2,1.5999999999999999
InvDesFlow-AL-DPO,Cs4SmEr2TlS8_relaxed.cif,0.9993892,-1.0316904794028128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4SmEr2TlS8_relaxed.cif,-1.8088429,Cs4SmEr2TlS8,4.5,1.5
InvDesFlow-AL-DPO,Dy6Sb2Ru_relaxed.cif,0.00047492608,-6.177878803399077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6Sb2Ru_relaxed.cif,-0.74616754,Dy6Sb2Ru,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,CuNiAu2_relaxed.cif,-0.0001610592,-0.0117494052636754,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNiAu2_relaxed.cif,0.00084899366,CuNiAu2,9.25,0.4330127018922193
InvDesFlow-AL-DPO,Cs2TiF5_relaxed.cif,0.0052650087,-0.6912838165851096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TiF5_relaxed.cif,-3.444125,Cs2TiF5,3.5,3.0413812651491097
InvDesFlow-AL-DPO,Er2Si4Pt_relaxed.cif,-0.0003476888,-0.1563234802246541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Si4Pt_relaxed.cif,-0.8303287,Er2Si4Pt,5.857142857142857,3.7579846965616874
InvDesFlow-AL-DPO,DySc2SnO_relaxed.cif,-0.0016510338,-1.3556714752087184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySc2SnO_relaxed.cif,-1.7832123,DySc2SnO,4.8,3.919183588453085
InvDesFlow-AL-DPO,Dy3AgIr_relaxed.cif,0.0001841113,-0.0131710917411369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3AgIr_relaxed.cif,-0.5971326,Dy3AgIr,4.4,1.7435595774162693
InvDesFlow-AL-DPO,DyTiBeSi2_relaxed.cif,0.00010276213,-0.0471202927133679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTiBeSi2_relaxed.cif,-0.64358294,DyTiBeSi2,5.2,1.469693845669907
InvDesFlow-AL-DPO,CuNiSn_relaxed.cif,3.967434e-05,-0.9773739053604286,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNiSn_relaxed.cif,-0.0016335249,CuNiSn,8.0,4.242640687119285
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InvDesFlow-AL-DPO,CsRb2Hg4Pd_relaxed.cif,0.00053116307,-0.0146261683741406,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2Hg4Pd_relaxed.cif,-0.2293801,CsRb2Hg4Pd,3.625,2.595067436503337
InvDesFlow-AL-DPO,CsKSn2Br7_relaxed.cif,0.9982197,-0.7451383413295373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKSn2Br7_relaxed.cif,-1.2484334,CsKSn2Br7,3.6363636363636362,3.1413004623947263
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InvDesFlow-AL-DPO,DySbPd_relaxed.cif,-9.462237e-05,-8.346001401132969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySbPd_relaxed.cif,-1.1146444,DySbPd,5.333333333333333,1.8856180831641267
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InvDesFlow-AL-DPO,ErLuAg2_relaxed.cif,-6.913394e-05,-6.793553031277529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErLuAg2_relaxed.cif,-0.34771478,ErLuAg2,8.0,0.0
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InvDesFlow-AL-DPO,CsRb4Na2LiAu_relaxed.cif,0.0039799213,-0.0086918663919785,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb4Na2LiAu_relaxed.cif,-0.17580579,CsRb4Na2LiAu,1.4444444444444444,0.4969039949999533
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InvDesFlow-AL-DPO,Cs6Rb2AuBr_relaxed.cif,0.99686,-2.2560455487435933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs6Rb2AuBr_relaxed.cif,-0.46107802,Cs6Rb2AuBr,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsRbHg2Bi_relaxed.cif,-0.0019551814,-0.2809994532922997,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbHg2Bi_relaxed.cif,-0.39286727,CsRbHg2Bi,5.0,3.3466401061363023
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InvDesFlow-AL-DPO,Cu5Ru2Cl11_relaxed.cif,0.0019451454,-0.0747499244844837,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu5Ru2Cl11_relaxed.cif,-0.8236172,Cu5Ru2Cl11,3.0555555555555554,1.1772011166898384
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InvDesFlow-AL-DPO,DySiNi2N_relaxed.cif,-0.00055524334,-1.356760579003315e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySiNi2N_relaxed.cif,-0.99600077,DySiNi2N,2.8,1.9390719429665317
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InvDesFlow-AL-DPO,Cs2RbCaBr5_relaxed.cif,0.9964609,-0.029170420983378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbCaBr5_relaxed.cif,-2.1844156,Cs2RbCaBr5,3.4444444444444446,2.586765939293959
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InvDesFlow-AL-DPO,Cs3Sm2BiS6_relaxed.cif,0.99837387,-1.3167502804830972e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Sm2BiS6_relaxed.cif,-1.7569652,Cs3Sm2BiS6,4.5,1.5
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InvDesFlow-AL-DPO,DyAgHg5_relaxed.cif,-0.00046073273,-0.0265132794704559,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyAgHg5_relaxed.cif,-0.21474457,DyAgHg5,8.0,2.6186146828319083
InvDesFlow-AL-DPO,Er6As3PN2_relaxed.cif,0.9976208,-7.457260552722009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6As3PN2_relaxed.cif,-1.542823,Er6As3PN2,5.0,1.0
InvDesFlow-AL-DPO,CsLi3MgMnF9_relaxed.cif,0.999938,-0.1228707673783126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLi3MgMnF9_relaxed.cif,-3.1187003,CsLi3MgMnF9,2.6666666666666665,1.0110500592068734
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InvDesFlow-AL-DPO,CsBa2InBr8_relaxed.cif,1.0003932,-0.585328991312267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBa2InBr8_relaxed.cif,-1.988697,CsBa2InBr8,2.8333333333333335,2.266911751455907
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InvDesFlow-AL-DPO,CsInSiAu3_relaxed.cif,-0.00075816363,-4.0181114953826726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsInSiAu3_relaxed.cif,-0.264624,CsInSiAu3,3.5,1.8929694486000912
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InvDesFlow-AL-DPO,Cs2TlCO3_relaxed.cif,1.0005374,-0.8707665352157558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlCO3_relaxed.cif,-1.6879773,Cs2TlCO3,2.5714285714285716,1.7612611437054218
InvDesFlow-AL-DPO,CsH7NO_relaxed.cif,0.99876714,-0.5316633489491585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsH7NO_relaxed.cif,-0.9194379,CsH7NO,1.4,0.66332495807108
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InvDesFlow-AL-DPO,CsCuNiH6_relaxed.cif,1.0008494,-0.0112665639418048,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCuNiH6_relaxed.cif,-0.14250821,CsCuNiH6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,ErGaPdRu_relaxed.cif,-0.00078612193,-5.4560459490338953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErGaPdRu_relaxed.cif,-0.6586035,ErGaPdRu,8.0,0.0
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InvDesFlow-AL-DPO,DyMgGe_relaxed.cif,-0.0016243234,-1.0823966942143517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyMgGe_relaxed.cif,-0.6502124,DyMgGe,6.666666666666667,2.0548046676563256
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InvDesFlow-AL-DPO,DySc2CuIr4_relaxed.cif,0.0003190115,-7.449346637910369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySc2CuIr4_relaxed.cif,-0.73933244,DySc2CuIr4,7.5,0.5
InvDesFlow-AL-DPO,DyHoMgZr_relaxed.cif,-0.00020899996,-4.72930927818197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoMgZr_relaxed.cif,0.029493079,DyHoMgZr,12.0,0.0
InvDesFlow-AL-DPO,CsRb3SnCl7_relaxed.cif,1.0002722,-2.7653610120885546,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb3SnCl7_relaxed.cif,-2.0119698,CsRb3SnCl7,2.5833333333333335,2.099933861392359
InvDesFlow-AL-DPO,CsLa(SnBr4)2_relaxed.cif,0.99865353,-0.3648416233870009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLa(SnBr4)2_relaxed.cif,-1.725301,CsLa(SnBr4)2,2.5,1.6072751268321592
InvDesFlow-AL-DPO,Er3Ag5_relaxed.cif,0.00014778972,-0.955181544767814,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Ag5_relaxed.cif,-0.30470178,Er3Ag5,8.25,0.6614378277661477
InvDesFlow-AL-DPO,CsK(GaBr4)2_relaxed.cif,0.9988333,-0.0462640762040554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK(GaBr4)2_relaxed.cif,-1.507021,CsK(GaBr4)2,2.75,2.9755951785595207
InvDesFlow-AL-DPO,ErInRh2_relaxed.cif,-0.0008170977,-6.277308740058328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErInRh2_relaxed.cif,-0.77357984,ErInRh2,8.0,0.0
InvDesFlow-AL-DPO,CsSiTe2_relaxed.cif,1.0000896,-0.1638097291640913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSiTe2_relaxed.cif,-0.8257673,CsSiTe2,3.75,2.0463381929681126
InvDesFlow-AL-DPO,ErGa10_relaxed.cif,-0.0006214008,-7.44571708069343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErGa10_relaxed.cif,-0.20119679,ErGa10,5.818181818181818,1.945539505366609
InvDesFlow-AL-DPO,Dy2CdP4Ir3_relaxed.cif,0.00070944056,-0.0575776156003418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2CdP4Ir3_relaxed.cif,-0.90736103,Dy2CdP4Ir3,6.2,5.5641710972974225
InvDesFlow-AL-DPO,CsCdO_relaxed.cif,0.99970686,-1.4500300969593043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCdO_relaxed.cif,-1.1434551,CsCdO,2.6666666666666665,0.4714045207910317
InvDesFlow-AL-DPO,Cs3K3SnBr8_relaxed.cif,0.99950993,-9.83628007526937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3K3SnBr8_relaxed.cif,-1.8919275,Cs3K3SnBr8,3.6,2.3323807579381204
InvDesFlow-AL-DPO,CsNaMgHg2_relaxed.cif,-0.00054223463,-0.0145678680696433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaMgHg2_relaxed.cif,-0.27341446,CsNaMgHg2,6.8,4.621688003316537
InvDesFlow-AL-DPO,DyZnNiHg_relaxed.cif,-0.0016013756,-0.9250070895113796,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZnNiHg_relaxed.cif,-0.33220446,DyZnNiHg,8.0,0.0
InvDesFlow-AL-DPO,Dy13Bi3N2_relaxed.cif,-0.002245374,-0.0129535100725082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy13Bi3N2_relaxed.cif,-0.7253705,Dy13Bi3N2,3.0555555555555554,2.857197971249731
InvDesFlow-AL-DPO,Cu3Te4_relaxed.cif,-0.00034584478,-0.0686412406220021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3Te4_relaxed.cif,-0.21622324,Cu3Te4,4.714285714285714,1.4846149779161806
InvDesFlow-AL-DPO,Cs9KNaCd9_relaxed.cif,-0.0009993352,-0.3211164377089195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs9KNaCd9_relaxed.cif,-0.095338725,Cs9KNaCd9,3.5,1.284523257866513
InvDesFlow-AL-DPO,Cu4Pd15_relaxed.cif,-0.00031081215,-8.357592246931217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu4Pd15_relaxed.cif,-0.060424984,Cu4Pd15,9.894736842105264,1.3724636642531893
InvDesFlow-AL-DPO,Dy2GaGeAu8_relaxed.cif,-0.00019141659,-0.2411712324263669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2GaGeAu8_relaxed.cif,-0.51927257,Dy2GaGeAu8,7.416666666666667,3.773997291408084
InvDesFlow-AL-DPO,CsKSn4_relaxed.cif,0.0016513765,-0.0257592569775641,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKSn4_relaxed.cif,-0.20521323,CsKSn4,7.25,6.015604707757983
InvDesFlow-AL-DPO,CuBr_relaxed.cif,1.001339,-7.942869480920095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuBr_relaxed.cif,-0.31406468,CuBr,6.0,2.0
InvDesFlow-AL-DPO,Cs2TaAsAuS6_relaxed.cif,0.9999707,-0.3167449542277562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TaAsAuS6_relaxed.cif,-1.0937365,Cs2TaAsAuS6,2.5454545454545454,1.3726971700492272
InvDesFlow-AL-DPO,Cu(HgBr3)2_relaxed.cif,0.9981648,-0.0338711832960421,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu(HgBr3)2_relaxed.cif,-0.71093464,Cu(HgBr3)2,2.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,DyCuAu_relaxed.cif,-0.00042596832,-1.2289608430628405,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCuAu_relaxed.cif,-0.5971127,DyCuAu,6.0,4.242640687119285
InvDesFlow-AL-DPO,CsKSnAu_relaxed.cif,0.00022125617,-1.381716875681173,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKSnAu_relaxed.cif,-0.31671277,CsKSnAu,4.5,1.5
InvDesFlow-AL-DPO,CsHgF3_relaxed.cif,0.9990212,-0.7391523437776633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHgF3_relaxed.cif,-2.2479508,CsHgF3,2.3,1.9519221295943134
InvDesFlow-AL-DPO,Cs3Bi2Pb3_relaxed.cif,-0.0012246519,-0.2639351427762169,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Bi2Pb3_relaxed.cif,-0.27254638,Cs3Bi2Pb3,5.0,2.318404623873926
InvDesFlow-AL-DPO,Dy(Y3Er)2_relaxed.cif,-0.0010442361,-0.5652801825095045,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(Y3Er)2_relaxed.cif,0.013588548,Dy(Y3Er)2,12.0,0.0
InvDesFlow-AL-DPO,CsKZnCd_relaxed.cif,-0.00019156188,-0.4731825406025988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKZnCd_relaxed.cif,-0.031560227,CsKZnCd,4.5,1.5
InvDesFlow-AL-DPO,Dy6HoZn2_relaxed.cif,-0.001594305,-7.155014021647186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6HoZn2_relaxed.cif,-0.13249227,Dy6HoZn2,4.444444444444445,2.165954298846436
InvDesFlow-AL-DPO,Cs3CaCdGeCl9_relaxed.cif,0.99872744,-0.1805688330987972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3CaCdGeCl9_relaxed.cif,-2.0625923,Cs3CaCdGeCl9,4.8,3.9191835884530852
InvDesFlow-AL-DPO,ErScPdRu_relaxed.cif,-1.1250377e-05,-7.980106234848149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErScPdRu_relaxed.cif,-0.7228612,ErScPdRu,8.0,0.0
InvDesFlow-AL-DPO,CsNi2SnSe8_relaxed.cif,0.99984086,-0.0539855843185614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNi2SnSe8_relaxed.cif,-0.7908982,CsNi2SnSe8,3.0833333333333335,2.1392496088322392
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InvDesFlow-AL-DPO,DyIr2W_relaxed.cif,-0.0006515682,-6.212066589367433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyIr2W_relaxed.cif,-0.6056727,DyIr2W,10.0,2.0
InvDesFlow-AL-DPO,Er2MgSi2_relaxed.cif,-0.0020211004,-1.0464189182971801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2MgSi2_relaxed.cif,-0.6264553,Er2MgSi2,4.2,3.0594117081556713
InvDesFlow-AL-DPO,CuNiAg2Rh_relaxed.cif,-0.0004981719,-1.2155105542980524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNiAg2Rh_relaxed.cif,0.0943276,CuNiAg2Rh,7.0,2.0
InvDesFlow-AL-DPO,Cs3Rb3Hg2_relaxed.cif,0.00049035996,-0.0912992641107318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Rb3Hg2_relaxed.cif,-0.22453862,Cs3Rb3Hg2,1.5,0.5
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InvDesFlow-AL-DPO,CsK(NF3)2_relaxed.cif,0.9985944,-1.519504167319062,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK(NF3)2_relaxed.cif,-1.4002298,CsK(NF3)2,1.8,0.8717797887081349
InvDesFlow-AL-DPO,CsCdInBr6_relaxed.cif,0.9944794,-0.4910029326414746,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCdInBr6_relaxed.cif,-1.1959075,CsCdInBr6,3.5555555555555554,2.753224820747526
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InvDesFlow-AL-DPO,Er3Tl5_relaxed.cif,0.00016500801,-0.0066149954109686,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Tl5_relaxed.cif,-0.288584,Er3Tl5,9.75,2.331844763272204
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InvDesFlow-AL-DPO,ErGaNi5P_relaxed.cif,-0.0009117313,-0.0625225384459058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErGaNi5P_relaxed.cif,-0.59782034,ErGaNi5P,5.25,3.112474899497183
InvDesFlow-AL-DPO,CsLi6F11_relaxed.cif,0.9996526,-0.3045761751120939,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLi6F11_relaxed.cif,-2.4808464,CsLi6F11,3.5,1.0671873729054748
InvDesFlow-AL-DPO,CuP4HS12_relaxed.cif,0.9988674,-0.297702423267533,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuP4HS12_relaxed.cif,-0.5347222,CuP4HS12,1.9444444444444444,1.1772011166898382
InvDesFlow-AL-DPO,CsHoS2_relaxed.cif,0.9999335,-9.813657491512025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHoS2_relaxed.cif,-2.1222482,CsHoS2,4.5,1.5
InvDesFlow-AL-DPO,Er2AsSe_relaxed.cif,-0.00129731,2.8111645450728883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2AsSe_relaxed.cif,-1.800429,Er2AsSe,6.0,0.0
InvDesFlow-AL-DPO,DyInGaAu_relaxed.cif,7.915497e-05,-0.057005058584607,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyInGaAu_relaxed.cif,-0.6043335,DyInGaAu,4.75,2.277608394786075
InvDesFlow-AL-DPO,DyRu3C_relaxed.cif,-0.0012696758,-1.6325432202699448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyRu3C_relaxed.cif,-0.22610962,DyRu3C,4.8,3.919183588453085
InvDesFlow-AL-DPO,Dy8Bi3Rh_relaxed.cif,-0.0014756881,-6.829117924351157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy8Bi3Rh_relaxed.cif,-0.6431003,Dy8Bi3Rh,3.3333333333333335,3.2998316455372216
InvDesFlow-AL-DPO,Dy2Ag2Se3O4_relaxed.cif,-0.0012141168,-1.663172664664685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Ag2Se3O4_relaxed.cif,-1.8340881,Dy2Ag2Se3O4,3.272727272727273,1.2128785512842122
InvDesFlow-AL-DPO,Er2Cd3Rh2_relaxed.cif,-0.0013170578,-5.188990164948941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Cd3Rh2_relaxed.cif,-0.54623187,Er2Cd3Rh2,4.285714285714286,1.0301575072754257
InvDesFlow-AL-DPO,Er3Ge3Pd2_relaxed.cif,-0.00035834312,-7.63057185228772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Ge3Pd2_relaxed.cif,-0.9387119,Er3Ge3Pd2,6.5,2.1213203435596424
InvDesFlow-AL-DPO,Er2Si2Ni2C_relaxed.cif,-0.0006230995,-1.3790756507283078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Si2Ni2C_relaxed.cif,-0.7683326,Er2Si2Ni2C,2.2857142857142856,1.1605769149479943
InvDesFlow-AL-DPO,Dy2TmPd7_relaxed.cif,-0.0005009547,-4.4960362869715136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2TmPd7_relaxed.cif,-0.9701462,Dy2TmPd7,10.8,1.6
InvDesFlow-AL-DPO,Dy(Ti3Sb2)2_relaxed.cif,0.00067860633,-8.19955947355016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(Ti3Sb2)2_relaxed.cif,-0.6383683,Dy(Ti3Sb2)2,6.0,2.335496832484569
InvDesFlow-AL-DPO,Er4TlPb4Se11_relaxed.cif,0.9995439,-0.3227317889455804,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4TlPb4Se11_relaxed.cif,-1.3296067,Er4TlPb4Se11,4.0,1.0488088481701516
InvDesFlow-AL-DPO,CsHg2As_relaxed.cif,0.8577306,-0.4508113931234412,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHg2As_relaxed.cif,-0.20181677,CsHg2As,5.0,3.6742346141747673
InvDesFlow-AL-DPO,CuHg2BS6_relaxed.cif,0.99806535,-0.1197184009850926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuHg2BS6_relaxed.cif,-0.54325914,CuHg2BS6,2.2,1.16619037896906
InvDesFlow-AL-DPO,ErIn3HgAu_relaxed.cif,-0.00052369386,-1.0931817610041037,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErIn3HgAu_relaxed.cif,-0.36207458,ErIn3HgAu,5.583333333333333,1.6562172428626492
InvDesFlow-AL-DPO,Dy9YIn2_relaxed.cif,-0.0007526837,-0.3072118296498582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy9YIn2_relaxed.cif,-0.13382785,Dy9YIn2,7.0,1.5811388300841898
InvDesFlow-AL-DPO,ErCd2Ga_relaxed.cif,-0.00081612915,-0.793848627297078,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCd2Ga_relaxed.cif,-0.36801457,ErCd2Ga,8.0,0.0
InvDesFlow-AL-DPO,CsNaBr2_relaxed.cif,0.99973583,-0.1875642193921472,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaBr2_relaxed.cif,-1.9219756,CsNaBr2,3.3333333333333335,1.5456030825826172
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InvDesFlow-AL-DPO,Cs4Na7Hg3_relaxed.cif,-0.0014083385,-0.0038125730015939,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Na7Hg3_relaxed.cif,-0.19342393,Cs4Na7Hg3,3.7142857142857144,1.7083229633001997
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InvDesFlow-AL-DPO,Dy3Ni2Hg3_relaxed.cif,-0.0014375634,-5.1428427600413815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Ni2Hg3_relaxed.cif,-0.46185693,Dy3Ni2Hg3,4.375,2.1758618981911515
InvDesFlow-AL-DPO,CsCd4Cu(AgBr6)2_relaxed.cif,0.9982542,-0.1448469753934553,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCd4Cu(AgBr6)2_relaxed.cif,-1.0082047,CsCd4Cu(AgBr6)2,2.75,1.3369741957120937
InvDesFlow-AL-DPO,Cs4H2Au5O_relaxed.cif,0.0001495257,-0.8757984813218123,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4H2Au5O_relaxed.cif,-0.42255974,Cs4H2Au5O,1.5833333333333333,0.759202798262025
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InvDesFlow-AL-DPO,DyBi3O8_relaxed.cif,0.9270419,-0.0466487917107434,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyBi3O8_relaxed.cif,-1.9963119,DyBi3O8,2.8333333333333335,1.9930434571835665
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InvDesFlow-AL-DPO,Er3Tl4CrS8_relaxed.cif,0.0021811351,-5.5564912328830856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Tl4CrS8_relaxed.cif,-1.5947596,Er3Tl4CrS8,4.5,1.5
InvDesFlow-AL-DPO,CsCdCu2Cl7_relaxed.cif,0.9977759,-0.0509503060693345,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCdCu2Cl7_relaxed.cif,-1.3148544,CsCdCu2Cl7,2.909090909090909,2.644189013136179
InvDesFlow-AL-DPO,Cs3As2Pt_relaxed.cif,0.9978088,-3.594098504603094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3As2Pt_relaxed.cif,-0.48981488,Cs3As2Pt,4.0,2.70801280154532
InvDesFlow-AL-DPO,Cu2(PdPt2)3_relaxed.cif,-0.0007892698,-5.5042593402851455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2(PdPt2)3_relaxed.cif,-0.10165083,Cu2(PdPt2)3,12.0,0.0
InvDesFlow-AL-DPO,CsCeCl4_relaxed.cif,0.0025523119,-0.1308793277157595,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCeCl4_relaxed.cif,-2.5702949,CsCeCl4,3.0,2.160246899469287
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InvDesFlow-AL-DPO,Cs4TlIn(AgBr5)2_relaxed.cif,1.0001355,-0.274616750728082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4TlIn(AgBr5)2_relaxed.cif,-1.4796016,Cs4TlIn(AgBr5)2,2.7222222222222223,1.5565473029024335
InvDesFlow-AL-DPO,DyHoIn_relaxed.cif,0.0002682656,-7.71743649816293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoIn_relaxed.cif,-0.338027,DyHoIn,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,CsCuRhSe3_relaxed.cif,-0.0005316101,-0.8381854723706551,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCuRhSe3_relaxed.cif,-0.7739879,CsCuRhSe3,5.083333333333333,2.6286350492645836
InvDesFlow-AL-DPO,CsLi2Ag4F11_relaxed.cif,0.9983903,-0.8358490982432142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLi2Ag4F11_relaxed.cif,-1.9854927,CsLi2Ag4F11,3.111111111111111,2.0786985482077456
InvDesFlow-AL-DPO,Er2TeP_relaxed.cif,-0.00095713884,-1.6301449027210058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2TeP_relaxed.cif,-1.6441653,Er2TeP,4.5,1.5
InvDesFlow-AL-DPO,CsIn(Te2Au)2_relaxed.cif,0.99814165,-0.0207013638533247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsIn(Te2Au)2_relaxed.cif,-0.51861376,CsIn(Te2Au)2,2.75,1.3919410907075054
InvDesFlow-AL-DPO,DyTmSnIr_relaxed.cif,0.00043760985,-0.7556900281798125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmSnIr_relaxed.cif,-0.8485669,DyTmSnIr,6.75,1.0897247358851685
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InvDesFlow-AL-DPO,CsLi2F5_relaxed.cif,0.9981632,-0.8983647260190454,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLi2F5_relaxed.cif,-2.4051495,CsLi2F5,3.25,1.920286436967152
InvDesFlow-AL-DPO,Er2RhBr_relaxed.cif,-0.00057408214,-0.3420585580878472,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2RhBr_relaxed.cif,-1.2775342,Er2RhBr,4.5,1.5
InvDesFlow-AL-DPO,ErLuRu2_relaxed.cif,-0.0008966476,-6.120813408985668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErLuRu2_relaxed.cif,-0.42967144,ErLuRu2,8.0,0.0
InvDesFlow-AL-DPO,DySc2Cd_relaxed.cif,-0.0013035424,-0.4324368473005294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySc2Cd_relaxed.cif,-0.13085443,DySc2Cd,12.0,0.0
InvDesFlow-AL-DPO,Cs2SrAuI6_relaxed.cif,0.99987805,-2.396053455485304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SrAuI6_relaxed.cif,-1.4003987,Cs2SrAuI6,3.2,2.891366458960192
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InvDesFlow-AL-DPO,Cs3Au_relaxed.cif,-0.0020335875,-0.0094470677351392,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Au_relaxed.cif,-0.29867363,Cs3Au,3.5,2.0615528128088303
InvDesFlow-AL-DPO,Cu(AuF2)2_relaxed.cif,0.002295293,-0.2040479256643771,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu(AuF2)2_relaxed.cif,-1.2582651,Cu(AuF2)2,2.2857142857142856,0.6998542122237652
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InvDesFlow-AL-DPO,CsRb3(CdAs)4_relaxed.cif,0.9813839,-9.38830850453804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb3(CdAs)4_relaxed.cif,-0.39289498,CsRb3(CdAs)4,5.333333333333333,1.8856180831641267
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InvDesFlow-AL-DPO,Er2Ga3Cu_relaxed.cif,-0.0011830069,-0.5092191279693806,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Ga3Cu_relaxed.cif,-0.5992051,Er2Ga3Cu,6.0,4.242640687119285
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InvDesFlow-AL-DPO,CuMoPtRh5_relaxed.cif,-0.0016154647,-0.0231780339509055,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuMoPtRh5_relaxed.cif,-0.111192614,CuMoPtRh5,12.0,0.0
InvDesFlow-AL-DPO,Cs4Y3SnS8_relaxed.cif,0.9989338,-3.873128046298564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Y3SnS8_relaxed.cif,-1.847524,Cs4Y3SnS8,4.5,1.5
InvDesFlow-AL-DPO,Er(Co3B2)2_relaxed.cif,-0.0016435906,-2.518034033591542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(Co3B2)2_relaxed.cif,-0.4133737,Er(Co3B2)2,6.545454545454546,2.4995867427031855
InvDesFlow-AL-DPO,Cs2SnPb2_relaxed.cif,0.99959767,-0.0057723400687329,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SnPb2_relaxed.cif,-0.2353847,Cs2SnPb2,4.2,1.7204650534085253
InvDesFlow-AL-DPO,Cs3Na3LaI8_relaxed.cif,0.99831855,-0.7501650060034052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Na3LaI8_relaxed.cif,-1.6154029,Cs3Na3LaI8,2.933333333333333,1.1813363431112902
InvDesFlow-AL-DPO,CsRb2ScI6_relaxed.cif,0.998201,-2.037598603758961,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2ScI6_relaxed.cif,-1.5560725,CsRb2ScI6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Cs2SnHg4_relaxed.cif,0.0012645535,-3.8354362123381383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SnHg4_relaxed.cif,-0.24260949,Cs2SnHg4,4.428571428571429,1.1780301787479033
InvDesFlow-AL-DPO,CsNa5Au2_relaxed.cif,-0.0037136972,-9.5699248286223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa5Au2_relaxed.cif,-0.27505913,CsNa5Au2,5.0,1.5
InvDesFlow-AL-DPO,DyYHg_relaxed.cif,-0.0015178584,-4.825497300158177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYHg_relaxed.cif,-0.36782295,DyYHg,6.666666666666667,1.8856180831641267
InvDesFlow-AL-DPO,CsTbN_relaxed.cif,-0.0014018714,-0.0478955875551705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTbN_relaxed.cif,-1.0611326,CsTbN,3.0,1.4142135623730951
InvDesFlow-AL-DPO,DyZn2CrH8_relaxed.cif,-0.005928561,-0.7977936548444633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZn2CrH8_relaxed.cif,-0.2942034,DyZn2CrH8,2.8333333333333335,1.674979270186815
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InvDesFlow-AL-DPO,Er7Cd12Pb_relaxed.cif,-0.0018987469,-0.0074419698688231,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er7Cd12Pb_relaxed.cif,-0.3188188,Er7Cd12Pb,7.2,1.1224972160321824
InvDesFlow-AL-DPO,Cs6KO_relaxed.cif,3.4056604e-05,-0.021351209689335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs6KO_relaxed.cif,-0.4365241,Cs6KO,3.0,3.774917217635375
InvDesFlow-AL-DPO,DyEr3AgHg6_relaxed.cif,-0.0010206923,-0.0144856678730669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyEr3AgHg6_relaxed.cif,-0.40203202,DyEr3AgHg6,6.818181818181818,0.9359663764533637
InvDesFlow-AL-DPO,DyBi_relaxed.cif,-0.0011233203,-7.171253310327158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyBi_relaxed.cif,-0.8626003,DyBi,6.0,0.0
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InvDesFlow-AL-DPO,CsRb2MnF6_relaxed.cif,1.0006236,-0.7678686985778839,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2MnF6_relaxed.cif,-2.9965231,CsRb2MnF6,2.8,2.2715633383201097
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InvDesFlow-AL-DPO,Cs2TiIBr4Cl_relaxed.cif,0.9992981,-0.1042620279517396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TiIBr4Cl_relaxed.cif,-1.876745,Cs2TiIBr4Cl,3.888888888888889,4.507880616689065
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InvDesFlow-AL-DPO,CsRb8Au2O_relaxed.cif,0.9966701,-0.0518364098362457,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb8Au2O_relaxed.cif,-0.45993796,CsRb8Au2O,2.8333333333333335,2.266911751455907
InvDesFlow-AL-DPO,CsIn4I11_relaxed.cif,0.9984479,-0.0638266833236004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsIn4I11_relaxed.cif,-0.9057013,CsIn4I11,2.125,1.7275343701356567
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InvDesFlow-AL-DPO,DyY3(TmP3)2_relaxed.cif,-0.0015055016,-7.172473095185162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyY3(TmP3)2_relaxed.cif,-1.6148536,DyY3(TmP3)2,6.0,0.0
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InvDesFlow-AL-DPO,CsK2RbBi3I13_relaxed.cif,0.99834514,-0.0801213204404596,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2RbBi3I13_relaxed.cif,-1.1442624,CsK2RbBi3I13,1.9,0.9949874371066199
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InvDesFlow-AL-DPO,CuTe2Cl9_relaxed.cif,0.9988862,-0.4099018608988535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuTe2Cl9_relaxed.cif,-1.0073371,CuTe2Cl9,1.5,0.8660254037844386
InvDesFlow-AL-DPO,CsNaSrCu2Br7_relaxed.cif,0.998819,-0.0139154998176277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaSrCu2Br7_relaxed.cif,-1.4504637,CsNaSrCu2Br7,2.75,2.0866640042581523
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InvDesFlow-AL-DPO,CsTa4SbO13_relaxed.cif,0.9997777,-1.1085832284433124,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTa4SbO13_relaxed.cif,-2.9885545,CsTa4SbO13,2.8947368421052633,1.4830529266953025
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InvDesFlow-AL-DPO,DyIr2_relaxed.cif,-0.00085816905,2.4410434346636075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyIr2_relaxed.cif,-0.7753509,DyIr2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Er2CdRu_relaxed.cif,-0.0014432967,-1.004548560705888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2CdRu_relaxed.cif,-0.25103444,Er2CdRu,4.5,1.5
InvDesFlow-AL-DPO,CuNi2Pt7_relaxed.cif,-0.0013825372,-7.015103522985185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNi2Pt7_relaxed.cif,-0.10261906,CuNi2Pt7,12.0,0.0
InvDesFlow-AL-DPO,Dy2Y5Hg_relaxed.cif,-0.00025638938,-0.6011676817899797,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2Y5Hg_relaxed.cif,-0.08063916,Dy2Y5Hg,12.0,0.0
InvDesFlow-AL-DPO,Er2Tm8Fe_relaxed.cif,-0.0003998913,-0.3704775632539535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Tm8Fe_relaxed.cif,-0.011079475,Er2Tm8Fe,4.636363636363637,4.205466729534683
InvDesFlow-AL-DPO,Cs3LaTl2CdBr12_relaxed.cif,0.99779665,-0.1359198226300876,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3LaTl2CdBr12_relaxed.cif,-1.7114305,Cs3LaTl2CdBr12,1.9473684210526316,1.2762479634718042
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InvDesFlow-AL-DPO,CsNa2(SbAu)2_relaxed.cif,-0.0017052554,-1.0545830215635997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2(SbAu)2_relaxed.cif,-0.52614325,CsNa2(SbAu)2,6.0,3.585685828003181
InvDesFlow-AL-DPO,DyAsPd5_relaxed.cif,0.00032196194,-6.652434790749545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyAsPd5_relaxed.cif,-0.71306276,DyAsPd5,5.714285714285714,4.462999814803802
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InvDesFlow-AL-DPO,CuAgTe2_relaxed.cif,0.00084806234,-0.466688290812811,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuAgTe2_relaxed.cif,-0.20651166,CuAgTe2,4.0,0.0
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InvDesFlow-AL-DPO,ErPtS4_relaxed.cif,0.9992503,-8.58820806214871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErPtS4_relaxed.cif,-1.2739416,ErPtS4,3.3333333333333335,2.2110831935702664
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InvDesFlow-AL-DPO,CuHg3I_relaxed.cif,0.0018760934,-1.0706355711408204,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuHg3I_relaxed.cif,-0.09968955,CuHg3I,4.8,3.919183588453085
InvDesFlow-AL-DPO,Cs3La(SbO3)2_relaxed.cif,0.9975208,7.659095571002138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3La(SbO3)2_relaxed.cif,-2.3370855,Cs3La(SbO3)2,3.5,3.0413812651491097
InvDesFlow-AL-DPO,Er(SiPt)2_relaxed.cif,-0.00017526001,-1.4989025604196548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(SiPt)2_relaxed.cif,-1.0319663,Er(SiPt)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,ErFe4Sn_relaxed.cif,-0.0005678721,-3.97989380114149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErFe4Sn_relaxed.cif,-0.07693582,ErFe4Sn,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,Dy2SbSe_relaxed.cif,-0.0026641935,-1.063500898476764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2SbSe_relaxed.cif,-1.6403273,Dy2SbSe,6.0,0.0
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InvDesFlow-AL-DPO,DyIn3Pb2_relaxed.cif,-0.00041459128,-6.89087222711495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyIn3Pb2_relaxed.cif,-0.24309336,DyIn3Pb2,11.333333333333334,0.9428090415820632
InvDesFlow-AL-DPO,Er3Zr3NbN8_relaxed.cif,2.1144748e-05,-2.786137932468703e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Zr3NbN8_relaxed.cif,-1.8158789,Er3Zr3NbN8,5.6,0.48989794855663554
InvDesFlow-AL-DPO,CsRb5(BiAu2)2_relaxed.cif,-0.0013504587,1.2065581761345413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb5(BiAu2)2_relaxed.cif,-0.36342472,CsRb5(BiAu2)2,3.6666666666666665,1.7950549357115015
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InvDesFlow-AL-DPO,Cs2RbTlOF5_relaxed.cif,0.9980823,-0.6694074306827158,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbTlOF5_relaxed.cif,-2.4464078,Cs2RbTlOF5,2.7,2.147091055358389
InvDesFlow-AL-DPO,DyZnCl3_relaxed.cif,0.9984406,-1.7031882295278604,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZnCl3_relaxed.cif,-2.2300603,DyZnCl3,2.6,1.4966629547095764
InvDesFlow-AL-DPO,Dy2AlAg_relaxed.cif,7.786229e-05,-1.2082383610108631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2AlAg_relaxed.cif,-0.35610712,Dy2AlAg,8.0,0.0
InvDesFlow-AL-DPO,CsK17Rb2_relaxed.cif,-0.0043597147,-1.0674714763401049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK17Rb2_relaxed.cif,0.043943465,CsK17Rb2,9.0,0.8944271909999159
InvDesFlow-AL-DPO,CsRb2DyF6_relaxed.cif,0.9987724,-0.367696381445305,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2DyF6_relaxed.cif,-3.5970294,CsRb2DyF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,CsHgBiPbBr8_relaxed.cif,0.9977437,-0.2000537200761253,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHgBiPbBr8_relaxed.cif,-1.1863133,CsHgBiPbBr8,2.5833333333333335,1.6562172428626494
InvDesFlow-AL-DPO,DyTmGa4_relaxed.cif,-0.0012843572,-7.53744042580586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmGa4_relaxed.cif,-0.6130781,DyTmGa4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Er5TmPb6_relaxed.cif,-0.0002832301,1.9043709172976772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5TmPb6_relaxed.cif,-0.49432144,Er5TmPb6,6.0,0.0
InvDesFlow-AL-DPO,Cs2RbVSe4_relaxed.cif,0.99826896,-0.0684230290276561,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbVSe4_relaxed.cif,-1.2405837,Cs2RbVSe4,2.5,1.5
InvDesFlow-AL-DPO,Cs3H5_relaxed.cif,0.99843943,-1.55795870848748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3H5_relaxed.cif,-0.28613862,Cs3H5,3.0,3.2015621187164243
InvDesFlow-AL-DPO,CuNi4BiPb5_relaxed.cif,6.410852e-05,-7.172349893846284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNi4BiPb5_relaxed.cif,0.025970817,CuNi4BiPb5,6.181818181818182,1.4024771473219555
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InvDesFlow-AL-DPO,ErF3_relaxed.cif,1.0013071,-0.9082262447831412,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErF3_relaxed.cif,-4.468389,ErF3,3.8333333333333335,2.1147629234082532
InvDesFlow-AL-DPO,Cs4Na2Au_relaxed.cif,0.9968858,-0.0181521965890854,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4Na2Au_relaxed.cif,-0.11075759,Cs4Na2Au,3.142857142857143,1.958758457257441
InvDesFlow-AL-DPO,Cs4IO_relaxed.cif,0.99593914,-0.0256693421176401,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4IO_relaxed.cif,-1.2253946,Cs4IO,3.0,2.160246899469287
InvDesFlow-AL-DPO,Cs3Y3MnSe8_relaxed.cif,-0.0008577816,-8.632913648739113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Y3MnSe8_relaxed.cif,-1.6807425,Cs3Y3MnSe8,3.6,2.3323807579381204
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InvDesFlow-AL-DPO,CsAg6Br11_relaxed.cif,0.99857557,-0.0098951740788954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAg6Br11_relaxed.cif,-0.64691496,CsAg6Br11,3.0,1.2018504251546631
InvDesFlow-AL-DPO,CsKRb2Au_relaxed.cif,0.0013360567,-0.2685148711720354,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKRb2Au_relaxed.cif,-0.08525703,CsKRb2Au,4.8,3.919183588453085
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InvDesFlow-AL-DPO,CsBa2LaF7_relaxed.cif,0.9996798,-0.1523744369196283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBa2LaF7_relaxed.cif,-3.9949725,CsBa2LaF7,2.909090909090909,1.8317674254190803
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InvDesFlow-AL-DPO,Cs2RbCrBr6_relaxed.cif,0.0029973723,-4.7785942526868334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbCrBr6_relaxed.cif,-1.6605722,Cs2RbCrBr6,3.6,3.32264954516723
InvDesFlow-AL-DPO,Er2Ge2Pt3_relaxed.cif,-0.00011269003,-9.065566991084021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Ge2Pt3_relaxed.cif,-1.0098172,Er2Ge2Pt3,4.857142857142857,3.356382892705923
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InvDesFlow-AL-DPO,CsH11N3_relaxed.cif,0.9995283,-1.078396049028664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsH11N3_relaxed.cif,-1.7645292,CsH11N3,2.066666666666667,2.1437246921084703
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InvDesFlow-AL-DPO,Er6As2Pd_relaxed.cif,0.00017479807,-7.415663899908177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6As2Pd_relaxed.cif,-0.8613107,Er6As2Pd,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Er2AgTe3_relaxed.cif,1.0003822,-6.52855625038248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2AgTe3_relaxed.cif,-1.2008972,Er2AgTe3,5.166666666666667,1.2133516482134197
InvDesFlow-AL-DPO,CuNi5P_relaxed.cif,0.00033246726,-7.106610877855125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNi5P_relaxed.cif,-0.27442563,CuNi5P,5.714285714285714,4.462999814803803
InvDesFlow-AL-DPO,CuAgTe5O13_relaxed.cif,0.98428524,-0.3469130369102885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuAgTe5O13_relaxed.cif,-1.2472876,CuAgTe5O13,2.05,0.9205976319760985
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InvDesFlow-AL-DPO,Cs2TlPbCl6_relaxed.cif,0.8763894,-2.3863885498173065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlPbCl6_relaxed.cif,-1.8123283,Cs2TlPbCl6,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsNi2As(HO2)5_relaxed.cif,0.99814343,-0.1605734695238602,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNi2As(HO2)5_relaxed.cif,-1.1769236,CsNi2As(HO2)5,2.1578947368421053,1.4960705687949363
InvDesFlow-AL-DPO,CsGeF3_relaxed.cif,1.0000887,-0.8467254894774513,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsGeF3_relaxed.cif,-2.724196,CsGeF3,2.8,2.7129319932501073
InvDesFlow-AL-DPO,DyYTlAg_relaxed.cif,-0.0008124262,-5.270617627565695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYTlAg_relaxed.cif,-0.35558996,DyYTlAg,8.0,0.0
InvDesFlow-AL-DPO,CsPdPtSe2_relaxed.cif,-0.00017467141,-0.194325900601429,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsPdPtSe2_relaxed.cif,-0.757859,CsPdPtSe2,6.0,4.0
InvDesFlow-AL-DPO,DyYZrRu_relaxed.cif,-0.00042115524,-0.5063643594567923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYZrRu_relaxed.cif,-0.29173064,DyYZrRu,4.0,2.449489742783178
InvDesFlow-AL-DPO,CsGaAgAu_relaxed.cif,-0.0013220459,-0.0063966740821016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsGaAgAu_relaxed.cif,-0.21928996,CsGaAgAu,5.0,1.7320508075688772
InvDesFlow-AL-DPO,DyO_relaxed.cif,-0.0016458184,-1.6937066780448689,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyO_relaxed.cif,-3.237301,DyO,6.0,0.0
InvDesFlow-AL-DPO,Er2CdRuO6_relaxed.cif,1.0003173,-0.0572718289909579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2CdRuO6_relaxed.cif,-2.734567,Er2CdRuO6,3.6,1.6248076809271923
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InvDesFlow-AL-DPO,CsPPtPb_relaxed.cif,0.00083685666,-0.160025673880475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsPPtPb_relaxed.cif,-0.44491324,CsPPtPb,4.5,1.5
InvDesFlow-AL-DPO,CsNaLa(AsCl5)2_relaxed.cif,1.001177,-0.1925888688133555,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaLa(AsCl5)2_relaxed.cif,-1.8481438,CsNaLa(AsCl5)2,2.466666666666667,1.6679994670929075
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InvDesFlow-AL-DPO,CsAg2SbCl8_relaxed.cif,1.0022008,-0.0704347630448327,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAg2SbCl8_relaxed.cif,-1.1684775,CsAg2SbCl8,2.4166666666666665,1.552328000849763
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InvDesFlow-AL-DPO,Er2Mg3Cd3Ag4_relaxed.cif,-0.0013307706,-0.3004042739347523,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Mg3Cd3Ag4_relaxed.cif,-0.25168455,Er2Mg3Cd3Ag4,8.416666666666666,1.3819269959814167
InvDesFlow-AL-DPO,CsCa2InCl6_relaxed.cif,1.0003848,-0.2320124448064865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCa2InCl6_relaxed.cif,-2.3910878,CsCa2InCl6,3.4,1.7435595774162693
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InvDesFlow-AL-DPO,Cs3Ga4Br9_relaxed.cif,0.9990505,-0.4746845855178523,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Ga4Br9_relaxed.cif,-1.4397874,Cs3Ga4Br9,2.5625,1.869784412706449
InvDesFlow-AL-DPO,Cs2TlGaCl6_relaxed.cif,0.9996736,-0.7919289996777742,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlGaCl6_relaxed.cif,-1.8659786,Cs2TlGaCl6,4.2,4.354308211415448
InvDesFlow-AL-DPO,CsAl2F8_relaxed.cif,1.0032858,-1.0571393071265176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAl2F8_relaxed.cif,-3.5590134,CsAl2F8,2.0,1.7056057308448835
InvDesFlow-AL-DPO,CsInSeCl2F3_relaxed.cif,0.9998174,-0.2183401145201184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsInSeCl2F3_relaxed.cif,-2.1507359,CsInSeCl2F3,1.625,0.8569568250501305
InvDesFlow-AL-DPO,Cs4HoTm2InTe8_relaxed.cif,0.99903333,-7.635680151036745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4HoTm2InTe8_relaxed.cif,-1.3406316,Cs4HoTm2InTe8,4.5,1.5
InvDesFlow-AL-DPO,Er2AgH5_relaxed.cif,-0.00063997135,-1.7374176788685437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2AgH5_relaxed.cif,-0.5668626,Er2AgH5,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Cs2SiS4_relaxed.cif,1.0007062,-0.2380271028354053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2SiS4_relaxed.cif,-1.2864798,Cs2SiS4,3.142857142857143,2.0303814862216996
InvDesFlow-AL-DPO,CsTl5Hg4Au_relaxed.cif,0.00030916557,-0.6820810933427518,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl5Hg4Au_relaxed.cif,-0.09183351,CsTl5Hg4Au,4.363636363636363,1.5534552264213692
InvDesFlow-AL-DPO,Cs2RuPbBr6_relaxed.cif,0.99649763,-9.356341169270517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RuPbBr6_relaxed.cif,-1.3634402,Cs2RuPbBr6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Dy5Ag4Pd_relaxed.cif,-0.00060747564,-0.7376033155272579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Ag4Pd_relaxed.cif,-0.4542248,Dy5Ag4Pd,8.0,0.0
InvDesFlow-AL-DPO,CsHfSe3_relaxed.cif,1.0000317,-0.0267829682564248,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHfSe3_relaxed.cif,-1.5489887,CsHfSe3,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsHo4In5_relaxed.cif,-0.00050943345,-0.7366209168012448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHo4In5_relaxed.cif,-0.36854592,CsHo4In5,7.6,2.1540659228538015
InvDesFlow-AL-DPO,Cs2VCl6_relaxed.cif,-0.008883659,-1.05762008746986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2VCl6_relaxed.cif,-2.0449238,Cs2VCl6,4.0,4.546060565661952
InvDesFlow-AL-DPO,ErMnNbRh_relaxed.cif,-0.0007539056,-0.1959029182923628,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErMnNbRh_relaxed.cif,-0.19705394,ErMnNbRh,8.0,0.0
InvDesFlow-AL-DPO,Dy3Re3Sn2B_relaxed.cif,-0.00025869533,-1.501198684027921,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Re3Sn2B_relaxed.cif,-0.32245952,Dy3Re3Sn2B,4.333333333333333,2.9814239699997196
InvDesFlow-AL-DPO,CsNaErCl5_relaxed.cif,1.0009128,-0.1739192113654551,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaErCl5_relaxed.cif,-2.5048158,CsNaErCl5,3.375,1.9324531042175384
InvDesFlow-AL-DPO,Cs4CeY3Se8_relaxed.cif,0.9982877,-8.835862251130864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4CeY3Se8_relaxed.cif,-1.8960817,Cs4CeY3Se8,4.5,1.5
InvDesFlow-AL-DPO,Cs2RbTbF6_relaxed.cif,1.0000687,-0.7198972506769583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbTbF6_relaxed.cif,-3.6141446,Cs2RbTbF6,2.8,2.227105745132009
InvDesFlow-AL-DPO,CsSrAgTeBr6_relaxed.cif,1.0000906,-0.0799949112155085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSrAgTeBr6_relaxed.cif,-1.5210072,CsSrAgTeBr6,2.7,1.6155494421403513
InvDesFlow-AL-DPO,CsGaTe2_relaxed.cif,0.9993737,-0.0501808353990013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsGaTe2_relaxed.cif,-0.8804637,CsGaTe2,3.5,1.6583123951777
InvDesFlow-AL-DPO,DyScPd2_relaxed.cif,-0.00044722483,-0.874408558525854,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyScPd2_relaxed.cif,-0.88942206,DyScPd2,8.5,0.5
InvDesFlow-AL-DPO,Dy4InBiTe2_relaxed.cif,-0.0014660805,-6.62176795236905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4InBiTe2_relaxed.cif,-1.0781765,Dy4InBiTe2,6.0,0.0
InvDesFlow-AL-DPO,Er5(CoPb)2_relaxed.cif,-0.000814043,-0.0938434933688203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5(CoPb)2_relaxed.cif,-0.3984447,Er5(CoPb)2,3.5555555555555554,2.0608041101101566
InvDesFlow-AL-DPO,Dy3Er5_relaxed.cif,-0.0008274205,-0.1369179270255749,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Er5_relaxed.cif,0.015417188,Dy3Er5,12.0,0.0
InvDesFlow-AL-DPO,Er2ZrSc_relaxed.cif,-0.0004907474,-0.0392503374424044,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2ZrSc_relaxed.cif,0.026843458,Er2ZrSc,5.5,3.5
InvDesFlow-AL-DPO,CsTl4Sb2Br13_relaxed.cif,0.9986812,-1.3462881686600292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl4Sb2Br13_relaxed.cif,-0.98369205,CsTl4Sb2Br13,2.1,1.0908712114635715
InvDesFlow-AL-DPO,Er5TmSb2_relaxed.cif,-0.001570791,-3.56001100381121e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5TmSb2_relaxed.cif,-0.63562584,Er5TmSb2,8.5,2.0615528128088303
InvDesFlow-AL-DPO,DyHoS2_relaxed.cif,-0.0016774423,-0.0700220896077824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoS2_relaxed.cif,-2.2446353,DyHoS2,6.0,0.0
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InvDesFlow-AL-DPO,DyGaAu2_relaxed.cif,-0.00041683763,-0.586279401797007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyGaAu2_relaxed.cif,-0.6883738,DyGaAu2,8.0,0.0
InvDesFlow-AL-DPO,Er4Sn2C_relaxed.cif,9.1165304e-05,-5.665772309465727e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4Sn2C_relaxed.cif,-0.73937225,Er4Sn2C,4.285714285714286,3.3685217493004562
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InvDesFlow-AL-DPO,Dy4GeTe2Pb_relaxed.cif,-0.0014596283,-5.970683165458542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4GeTe2Pb_relaxed.cif,-1.1626108,Dy4GeTe2Pb,5.75,0.4330127018922193
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InvDesFlow-AL-DPO,CsTlCdSb_relaxed.cif,0.0011366755,-0.191527973224614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTlCdSb_relaxed.cif,-0.31457102,CsTlCdSb,5.25,2.48746859276655
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InvDesFlow-AL-DPO,CuTe2I_relaxed.cif,0.99800336,-0.2219246488633874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuTe2I_relaxed.cif,-0.37004402,CuTe2I,3.0,1.5
InvDesFlow-AL-DPO,Cs2Zn2AuS3_relaxed.cif,1.0000708,-0.0345193270628234,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2Zn2AuS3_relaxed.cif,-1.0701038,Cs2Zn2AuS3,2.5625,0.7043392293490403
InvDesFlow-AL-DPO,CsK(NO3)2_relaxed.cif,1.0010648,-0.6345025062217795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK(NO3)2_relaxed.cif,-1.3646706,CsK(NO3)2,2.7,2.6476404589747444
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InvDesFlow-AL-DPO,Dy5In8Hg_relaxed.cif,4.1536987e-05,-0.731315161749914,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5In8Hg_relaxed.cif,-0.43891722,Dy5In8Hg,6.285714285714286,1.4846149779161806
InvDesFlow-AL-DPO,CsSmMgSe3_relaxed.cif,0.99792635,-9.578078022306749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSmMgSe3_relaxed.cif,-1.787573,CsSmMgSe3,3.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,CsKTl(GaI2)3_relaxed.cif,0.9987258,-0.3181208793173428,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKTl(GaI2)3_relaxed.cif,-1.0155599,CsKTl(GaI2)3,4.0,1.5275252316519468
InvDesFlow-AL-DPO,Er6TeC2Se3_relaxed.cif,0.0005531348,-1.704093574558048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6TeC2Se3_relaxed.cif,-1.4167217,Er6TeC2Se3,3.6666666666666665,1.7950549357115013
InvDesFlow-AL-DPO,Cs5Sb4S7_relaxed.cif,0.99973464,-0.0585287951603264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs5Sb4S7_relaxed.cif,-1.0514935,Cs5Sb4S7,2.375,1.3635890143294642
InvDesFlow-AL-DPO,ErAgSbRh_relaxed.cif,2.3402274e-05,-0.4541320306648713,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErAgSbRh_relaxed.cif,-0.7012737,ErAgSbRh,6.75,4.763139720814412
InvDesFlow-AL-DPO,Er2ReNi2_relaxed.cif,-0.0011063255,-0.7855067605763042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2ReNi2_relaxed.cif,-0.3479495,Er2ReNi2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,ErNb4Co7_relaxed.cif,0.00020493194,-8.407429275985948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErNb4Co7_relaxed.cif,-0.16255108,ErNb4Co7,7.0,2.23606797749979
InvDesFlow-AL-DPO,CsCdHg2Pb_relaxed.cif,-0.0009806305,-0.0238308321945368,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCdHg2Pb_relaxed.cif,-0.21029569,CsCdHg2Pb,5.2,1.469693845669907
InvDesFlow-AL-DPO,CsMg2AgHg4_relaxed.cif,-0.0010114871,-0.6345617962528782,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMg2AgHg4_relaxed.cif,-0.18054931,CsMg2AgHg4,6.5,1.5
InvDesFlow-AL-DPO,CsK2CuIBr8_relaxed.cif,0.99830806,-0.2547777941048275,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsK2CuIBr8_relaxed.cif,-1.2296399,CsK2CuIBr8,2.3846153846153846,1.4432048491764398
InvDesFlow-AL-DPO,Dy3Al2_relaxed.cif,-0.0004334785,-0.0647054660336317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Al2_relaxed.cif,-0.32840395,Dy3Al2,5.2,1.6
InvDesFlow-AL-DPO,Cu2Ni5Pt3_relaxed.cif,-0.0009269677,-4.377898689797657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2Ni5Pt3_relaxed.cif,-0.073554695,Cu2Ni5Pt3,12.0,0.0
InvDesFlow-AL-DPO,CsBaSnS4_relaxed.cif,1.0009025,-0.0858586654191677,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBaSnS4_relaxed.cif,-1.4391538,CsBaSnS4,3.0714285714285716,2.186461123573424
InvDesFlow-AL-DPO,CsCeB2HO7_relaxed.cif,0.9993839,-0.2123818789519825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCeB2HO7_relaxed.cif,-2.6481137,CsCeB2HO7,2.5833333333333335,2.92854723180093
InvDesFlow-AL-DPO,Cs3KV2F9_relaxed.cif,0.72206557,-0.0347021296649502,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3KV2F9_relaxed.cif,-3.1171274,Cs3KV2F9,4.0,4.33589667773576
InvDesFlow-AL-DPO,CsMg2SnBr8_relaxed.cif,0.9991257,-0.111726589590189,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMg2SnBr8_relaxed.cif,-1.6673652,CsMg2SnBr8,3.0,1.8257418583505538
InvDesFlow-AL-DPO,Er11Sn2_relaxed.cif,-7.7899545e-05,-1.435202153693086,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er11Sn2_relaxed.cif,-0.26555517,Er11Sn2,9.538461538461538,3.6923076923076925
InvDesFlow-AL-DPO,Er3AlPd4_relaxed.cif,-0.00016523898,-2.568503324590053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3AlPd4_relaxed.cif,-0.9634974,Er3AlPd4,6.75,2.537222891273055
InvDesFlow-AL-DPO,Dy3TmGeSe3_relaxed.cif,-0.0009732209,-8.680237826521719e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3TmGeSe3_relaxed.cif,-1.7940576,Dy3TmGeSe3,6.0,0.0
InvDesFlow-AL-DPO,CsTiBr4_relaxed.cif,0.007338632,-0.0003142291425945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTiBr4_relaxed.cif,-1.7086174,CsTiBr4,3.5,2.9860788111948193
InvDesFlow-AL-DPO,DyPd8_relaxed.cif,-0.0007196665,-1.0137282070722145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyPd8_relaxed.cif,-0.42552322,DyPd8,12.0,0.0
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InvDesFlow-AL-DPO,Cs3RbTl(SnBr4)3_relaxed.cif,1.0008537,-0.0504670324997778,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3RbTl(SnBr4)3_relaxed.cif,-1.5164096,Cs3RbTl(SnBr4)3,2.5,1.8841443681416772
InvDesFlow-AL-DPO,Cs3Rb3GeI8_relaxed.cif,1.0002488,-0.2099175570658799,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Rb3GeI8_relaxed.cif,-1.4396248,Cs3Rb3GeI8,4.2,2.286190426597633
InvDesFlow-AL-DPO,Cs3Li3Te4_relaxed.cif,0.9976152,-0.0885047405491136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Li3Te4_relaxed.cif,-1.1959811,Cs3Li3Te4,3.9,1.57797338380595
InvDesFlow-AL-DPO,Cu2AgHgI6_relaxed.cif,1.0001307,-0.4576105099953074,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2AgHgI6_relaxed.cif,-0.23678206,Cu2AgHgI6,2.2,1.1661903789690602
InvDesFlow-AL-DPO,CsPb2Br5_relaxed.cif,0.9988073,-0.3977506806925167,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsPb2Br5_relaxed.cif,-1.2202849,CsPb2Br5,4.1875,2.1277555663186503
InvDesFlow-AL-DPO,DyHoScIn_relaxed.cif,-0.0008097105,-6.979984115131924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoScIn_relaxed.cif,-0.24695413,DyHoScIn,10.0,2.0
InvDesFlow-AL-DPO,DyTlGaPb_relaxed.cif,-0.0007435009,-1.695622032969865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTlGaPb_relaxed.cif,-0.34284902,DyTlGaPb,12.0,0.0
InvDesFlow-AL-DPO,CsBeAu4_relaxed.cif,-0.000979133,-7.674777268767271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBeAu4_relaxed.cif,-0.22080125,CsBeAu4,4.5,3.547299442298794
InvDesFlow-AL-DPO,CsNa2Au_relaxed.cif,-0.0028270185,-8.098858925943493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2Au_relaxed.cif,-0.2640678,CsNa2Au,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Cs3Dy2InS6_relaxed.cif,0.99904156,-9.976425654062437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Dy2InS6_relaxed.cif,-1.7961372,Cs3Dy2InS6,4.5,1.5
InvDesFlow-AL-DPO,Dy2TmIr_relaxed.cif,-0.00077188015,-2.5402252044942204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2TmIr_relaxed.cif,-0.6012114,Dy2TmIr,3.5,2.0615528128088303
InvDesFlow-AL-DPO,CsAgWO4F_relaxed.cif,0.9996294,-7.534553438110881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAgWO4F_relaxed.cif,-1.8138478,CsAgWO4F,3.0,2.5495097567963922
InvDesFlow-AL-DPO,CsKPbBr3_relaxed.cif,0.99826217,-0.0355630912902279,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKPbBr3_relaxed.cif,-1.7266989,CsKPbBr3,3.6666666666666665,1.3743685418725535
InvDesFlow-AL-DPO,ErGaRu2_relaxed.cif,-0.0014989898,-1.0143344595946693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErGaRu2_relaxed.cif,-0.4149803,ErGaRu2,9.0,0.7071067811865476
InvDesFlow-AL-DPO,ErCu2S3_relaxed.cif,1.0014758,-0.4814357278687559,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErCu2S3_relaxed.cif,-1.2422928,ErCu2S3,3.4166666666666665,1.6051133570215184
InvDesFlow-AL-DPO,CsKRbTm2(AgI4)3_relaxed.cif,0.99907684,-0.1326542088910496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKRbTm2(AgI4)3_relaxed.cif,-1.3505625,CsKRbTm2(AgI4)3,2.9,1.4798648586948744
InvDesFlow-AL-DPO,CsRbNa5InCl12_relaxed.cif,1.0009259,-0.1442712429664287,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbNa5InCl12_relaxed.cif,-1.8350941,CsRbNa5InCl12,3.1,1.6401219466856725
InvDesFlow-AL-DPO,Cu3Ag(SnCl6)2_relaxed.cif,1.0019948,-0.1350850197281417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3Ag(SnCl6)2_relaxed.cif,-1.094913,Cu3Ag(SnCl6)2,2.0555555555555554,1.2680791345014808
InvDesFlow-AL-DPO,DyMgAl_relaxed.cif,-0.0005383715,-6.975694783462733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyMgAl_relaxed.cif,-0.2888262,DyMgAl,6.0,1.8257418583505538
InvDesFlow-AL-DPO,Cs2TmAuF6_relaxed.cif,0.9992821,-1.1237855558100174,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TmAuF6_relaxed.cif,-3.1566515,Cs2TmAuF6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Er2Tl2Cd5Hg_relaxed.cif,-0.001709573,-0.0051819419300176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Tl2Cd5Hg_relaxed.cif,-0.23481685,Er2Tl2Cd5Hg,8.4,2.90516780926679
InvDesFlow-AL-DPO,CsCdBr2_relaxed.cif,0.99650764,-1.67961465425064,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCdBr2_relaxed.cif,-1.5593654,CsCdBr2,3.125,1.165922381636102
InvDesFlow-AL-DPO,DyZrInOs_relaxed.cif,-0.00092019513,-0.0396777264628187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyZrInOs_relaxed.cif,-0.43039155,DyZrInOs,7.0,3.3166247903554
InvDesFlow-AL-DPO,Dy(YCd2)2_relaxed.cif,-0.0019707084,-0.531673336403448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy(YCd2)2_relaxed.cif,-0.32569298,Dy(YCd2)2,8.285714285714286,1.1605769149479943
InvDesFlow-AL-DPO,Cs2RbInAu2_relaxed.cif,0.00056888536,8.259588419136518e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbInAu2_relaxed.cif,-0.30054632,Cs2RbInAu2,3.6666666666666665,0.4714045207910317
InvDesFlow-AL-DPO,ErScNiIr_relaxed.cif,-0.0004731156,-0.8130040399818289,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErScNiIr_relaxed.cif,-0.7589747,ErScNiIr,8.0,0.0
InvDesFlow-AL-DPO,CuNi2Pt9_relaxed.cif,-0.0015035383,-4.564815262306524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNi2Pt9_relaxed.cif,-0.08487628,CuNi2Pt9,12.0,0.0
InvDesFlow-AL-DPO,Cu3P3O14_relaxed.cif,-0.00046942383,-4.0268402404619113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3P3O14_relaxed.cif,-1.5083895,Cu3P3O14,2.1,1.5459624833740306
InvDesFlow-AL-DPO,CsNa(Hg2I5)2_relaxed.cif,0.99803376,-0.1003843767275037,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa(Hg2I5)2_relaxed.cif,-0.74544907,CsNa(Hg2I5)2,2.125,0.9921567416492215
InvDesFlow-AL-DPO,Dy2AsSe_relaxed.cif,-0.0022394583,-1.1360806216507453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2AsSe_relaxed.cif,-1.8389527,Dy2AsSe,6.0,0.0
InvDesFlow-AL-DPO,Dy6Rh2C_relaxed.cif,-0.00044945255,-8.78807721290609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6Rh2C_relaxed.cif,-0.5592376,Dy6Rh2C,2.6666666666666665,1.5634719199411433
InvDesFlow-AL-DPO,CsAg_relaxed.cif,0.0005675405,-0.015340160582557,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAg_relaxed.cif,-0.05637732,CsAg,3.8333333333333335,0.8975274678557507
InvDesFlow-AL-DPO,CsH4Au_relaxed.cif,0.9988718,-5.118943823454295e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsH4Au_relaxed.cif,-0.17828259,CsH4Au,3.3333333333333335,4.027681991198191
InvDesFlow-AL-DPO,DyInSn2Pb_relaxed.cif,-5.8371574e-05,-0.0165279092217605,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyInSn2Pb_relaxed.cif,-0.31256,DyInSn2Pb,8.4,1.0198039027185568
InvDesFlow-AL-DPO,DyTl5_relaxed.cif,0.00031159446,-3.985586281415026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTl5_relaxed.cif,-0.15611222,DyTl5,12.0,0.0
InvDesFlow-AL-DPO,Dy4SnTe3_relaxed.cif,-0.0005453229,-3.845606406616571e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4SnTe3_relaxed.cif,-1.3389148,Dy4SnTe3,6.0,0.0
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InvDesFlow-AL-DPO,Er(AlAu2)2_relaxed.cif,0.00013444945,-0.4664809718978451,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er(AlAu2)2_relaxed.cif,-0.6013255,Er(AlAu2)2,4.857142857142857,2.899683304312063
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InvDesFlow-AL-DPO,DyHfIn_relaxed.cif,-9.526685e-05,-7.501439932822925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHfIn_relaxed.cif,-0.2393418,DyHfIn,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,Cu7Ag4Pd_relaxed.cif,0.0005710684,-1.2770242932330465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu7Ag4Pd_relaxed.cif,0.027925879,Cu7Ag4Pd,11.0,1.0
InvDesFlow-AL-DPO,Dy2TmOs3_relaxed.cif,-8.324906e-05,-8.422205234841333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2TmOs3_relaxed.cif,-0.13223176,Dy2TmOs3,8.0,0.0
InvDesFlow-AL-DPO,Dy8Mg5Hg2Au_relaxed.cif,-0.0010017082,-9.865054391118228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy8Mg5Hg2Au_relaxed.cif,-0.28416806,Dy8Mg5Hg2Au,8.25,0.5590169943749475
InvDesFlow-AL-DPO,CsLiMgBr4_relaxed.cif,0.9974024,-0.0687074904974545,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsLiMgBr4_relaxed.cif,-1.8885554,CsLiMgBr4,3.4285714285714284,2.060315014550851
InvDesFlow-AL-DPO,Cs4RbGa2Br11_relaxed.cif,0.99807,-0.2128492760544274,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4RbGa2Br11_relaxed.cif,-1.7620907,Cs4RbGa2Br11,2.4444444444444446,1.4989708403591155
InvDesFlow-AL-DPO,Cu3As3Pt5_relaxed.cif,-0.0010322854,-0.6489266239824644,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu3As3Pt5_relaxed.cif,-0.28394264,Cu3As3Pt5,5.363636363636363,1.3666633071248098
InvDesFlow-AL-DPO,Cu2AgAs2Se6Cl_relaxed.cif,0.9997102,-0.0343489966122498,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2AgAs2Se6Cl_relaxed.cif,-0.36911988,Cu2AgAs2Se6Cl,2.75,0.7216878364870323
InvDesFlow-AL-DPO,CsSnPdPb_relaxed.cif,0.0015020594,-0.0283789785874202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsSnPdPb_relaxed.cif,-0.33148324,CsSnPdPb,5.25,2.48746859276655
InvDesFlow-AL-DPO,Er2BeHgAu6_relaxed.cif,0.00044813752,-0.0634308175639385,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2BeHgAu6_relaxed.cif,-0.5926974,Er2BeHgAu6,3.8,3.6551333764994136
InvDesFlow-AL-DPO,Dy2MnSi2_relaxed.cif,-0.0010489933,-1.0555379822527888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2MnSi2_relaxed.cif,-0.6433682,Dy2MnSi2,4.6,2.4166091947189146
InvDesFlow-AL-DPO,CsRb2CuF4_relaxed.cif,-0.00039610267,-1.3936702405870718e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2CuF4_relaxed.cif,-2.5534873,CsRb2CuF4,3.0,1.5811388300841898
InvDesFlow-AL-DPO,Cs3CdHg5Au_relaxed.cif,-0.00072070584,-0.2093147508348916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3CdHg5Au_relaxed.cif,-0.25916445,Cs3CdHg5Au,4.5,2.29128784747792
InvDesFlow-AL-DPO,Er2Tm2Ga(PtRh)2_relaxed.cif,-0.0012847744,-0.0094554099921329,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2Tm2Ga(PtRh)2_relaxed.cif,-1.0873265,Er2Tm2Ga(PtRh)2,7.333333333333333,2.211083193570267
InvDesFlow-AL-DPO,DyNbCS_relaxed.cif,0.00093740225,-0.3246381836649144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyNbCS_relaxed.cif,-1.1632316,DyNbCS,4.5,1.5
InvDesFlow-AL-DPO,CsCdSnCl7_relaxed.cif,1.0006311,-0.1764519669549103,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCdSnCl7_relaxed.cif,-1.609427,CsCdSnCl7,2.6,1.772004514666935
InvDesFlow-AL-DPO,Er3(Ni2Sn)2_relaxed.cif,0.00034741685,-6.052527536232083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3(Ni2Sn)2_relaxed.cif,-0.5969567,Er3(Ni2Sn)2,4.666666666666667,1.4907119849998596
InvDesFlow-AL-DPO,CsNdEu2Rh_relaxed.cif,-0.00084863603,-5.320758953571073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNdEu2Rh_relaxed.cif,-0.24032412,CsNdEu2Rh,4.8,3.919183588453085
InvDesFlow-AL-DPO,CsHg2SbIr_relaxed.cif,0.0012587346,-0.9049972592582096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHg2SbIr_relaxed.cif,-0.2547651,CsHg2SbIr,4.8,3.919183588453085
InvDesFlow-AL-DPO,Dy2TlHg2_relaxed.cif,-0.001444608,-7.939546778597307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2TlHg2_relaxed.cif,-0.3982815,Dy2TlHg2,5.8,1.6
InvDesFlow-AL-DPO,CsRb2MnH6_relaxed.cif,0.9937532,-3.789420706988888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRb2MnH6_relaxed.cif,-0.29463857,CsRb2MnH6,4.2,4.354308211415448
InvDesFlow-AL-DPO,ErAlGa2Co3Rh_relaxed.cif,-0.0005515665,-0.902693113382507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErAlGa2Co3Rh_relaxed.cif,-0.5338708,ErAlGa2Co3Rh,6.875,1.165922381636102
InvDesFlow-AL-DPO,Er3Bi3Pt2Rh_relaxed.cif,-0.0015849061,-1.2869875850355448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Bi3Pt2Rh_relaxed.cif,-0.8708719,Er3Bi3Pt2Rh,8.0,2.943920288775949
InvDesFlow-AL-DPO,CsRbSnAu_relaxed.cif,0.00012175739,-0.6579179481701634,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsRbSnAu_relaxed.cif,-0.25395685,CsRbSnAu,2.0,0.0
InvDesFlow-AL-DPO,CsTiCoBr7_relaxed.cif,0.9965694,-0.1866682228440887,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTiCoBr7_relaxed.cif,-1.4649953,CsTiCoBr7,1.9,1.445683229480096
InvDesFlow-AL-DPO,ErSc2Hg13_relaxed.cif,-0.0022582933,-0.4243622357622696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErSc2Hg13_relaxed.cif,-0.17473738,ErSc2Hg13,11.875,0.33071891388307384
InvDesFlow-AL-DPO,Dy5Rh2Pb_relaxed.cif,0.00039366633,-7.53098015648024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Rh2Pb_relaxed.cif,-0.6745781,Dy5Rh2Pb,5.5,3.0
InvDesFlow-AL-DPO,Er4Tm3_relaxed.cif,-0.00058675185,-5.5130455095132144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4Tm3_relaxed.cif,0.03663294,Er4Tm3,6.571428571428571,1.9166296949998198
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InvDesFlow-AL-DPO,Cs3CuF4_relaxed.cif,0.99725926,-0.4767360475483694,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3CuF4_relaxed.cif,-2.4659996,Cs3CuF4,3.75,1.984313483298443
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InvDesFlow-AL-DPO,Er4Hg3_relaxed.cif,-0.0017771348,3.941243747441406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4Hg3_relaxed.cif,-0.40628487,Er4Hg3,6.857142857142857,1.6413036132965795
InvDesFlow-AL-DPO,Er4Cd3In_relaxed.cif,-0.00090656057,-3.51671103590116e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4Cd3In_relaxed.cif,-0.3372829,Er4Cd3In,8.0,0.0
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InvDesFlow-AL-DPO,DySnIrPt_relaxed.cif,-1.1239201e-05,-1.2011995377878308,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySnIrPt_relaxed.cif,-0.8019278,DySnIrPt,10.0,0.0
InvDesFlow-AL-DPO,Cs4LiGa4Au_relaxed.cif,-0.0005281791,-0.3221719670352652,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4LiGa4Au_relaxed.cif,-0.24089926,Cs4LiGa4Au,4.8,2.1354156504062622
InvDesFlow-AL-DPO,CsAsH3_relaxed.cif,0.99961305,-6.079113282947344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAsH3_relaxed.cif,-0.2205393,CsAsH3,2.2,2.4000000000000004
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InvDesFlow-AL-DPO,Cu(SiNi2)5_relaxed.cif,0.000100445,-0.9802409623885988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu(SiNi2)5_relaxed.cif,-0.4291032,Cu(SiNi2)5,6.0625,1.3905372163304368
InvDesFlow-AL-DPO,CsInAgCl6_relaxed.cif,1.0001653,-9.331745234242597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsInAgCl6_relaxed.cif,-1.4502094,CsInAgCl6,3.111111111111111,2.282515398241571
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InvDesFlow-AL-DPO,Cs3Rb2SbO6_relaxed.cif,1.0002415,-1.246851664926694e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Rb2SbO6_relaxed.cif,-1.6655985,Cs3Rb2SbO6,3.0,2.1213203435596424
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InvDesFlow-AL-DPO,DyCdGa2_relaxed.cif,-0.00089424476,-0.0565909139479531,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCdGa2_relaxed.cif,-0.46073055,DyCdGa2,12.0,0.0
InvDesFlow-AL-DPO,Cs3Tm3BiSe8_relaxed.cif,0.9990653,-6.544128743434745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Tm3BiSe8_relaxed.cif,-1.6882702,Cs3Tm3BiSe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,CsNa2Sr2Tl2InF11_relaxed.cif,1.0015336,-1.7756515563290427,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2Sr2Tl2InF11_relaxed.cif,-3.1094687,CsNa2Sr2Tl2InF11,3.0526315789473686,1.5034586165353367
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InvDesFlow-AL-DPO,CsNd(PbI4)2_relaxed.cif,1.0008539,-0.3467090937863633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNd(PbI4)2_relaxed.cif,-1.2956121,CsNd(PbI4)2,3.5,1.8027756377319946
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InvDesFlow-AL-DPO,Dy2BiRh2_relaxed.cif,-0.0011377297,-5.07159139273413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2BiRh2_relaxed.cif,-0.7733873,Dy2BiRh2,4.0,0.8944271909999159
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InvDesFlow-AL-DPO,Er3(ZnPd)4_relaxed.cif,0.00011444464,-0.5766902207079009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3(ZnPd)4_relaxed.cif,-0.73762,Er3(ZnPd)4,5.818181818181818,3.0989200998289657
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InvDesFlow-AL-DPO,DyY(ReN2)3_relaxed.cif,-0.000531964,-2.466588087909196e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyY(ReN2)3_relaxed.cif,-0.73672867,DyY(ReN2)3,4.363636363636363,1.4937887931959075
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InvDesFlow-AL-DPO,CsIn4Hg13_relaxed.cif,-0.0022214428,-0.0029491262834562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsIn4Hg13_relaxed.cif,-0.0985799,CsIn4Hg13,7.166666666666667,1.8333333333333333
InvDesFlow-AL-DPO,CsNa2Ca2Br7_relaxed.cif,0.997846,-9.237790220729393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNa2Ca2Br7_relaxed.cif,-2.0968826,CsNa2Ca2Br7,5.0,2.5495097567963922
InvDesFlow-AL-DPO,DyYSeS_relaxed.cif,-0.0012130253,-0.0792026563101544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYSeS_relaxed.cif,-2.1656249,DyYSeS,6.0,0.0
InvDesFlow-AL-DPO,Dy5Y2_relaxed.cif,-0.001054544,-0.2752652291545451,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Y2_relaxed.cif,0.022719085,Dy5Y2,12.0,0.0
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InvDesFlow-AL-DPO,Cu2Pt_relaxed.cif,-0.0029553808,3.314366697616768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2Pt_relaxed.cif,-0.11528197,Cu2Pt,12.0,0.0
InvDesFlow-AL-DPO,Cu8PdPt_relaxed.cif,-0.0013810545,-8.324260174609708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu8PdPt_relaxed.cif,-0.062452406,Cu8PdPt,12.0,0.0
InvDesFlow-AL-DPO,Er5Pd3_relaxed.cif,-0.00012249127,-3.973833770930893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5Pd3_relaxed.cif,-0.7160139,Er5Pd3,5.75,2.537222891273055
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InvDesFlow-AL-DPO,DyCdPdAu_relaxed.cif,0.00020310283,-5.09400126929818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyCdPdAu_relaxed.cif,-0.6850904,DyCdPdAu,8.0,0.0
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InvDesFlow-AL-DPO,CsCr(CuCl4)2_relaxed.cif,1.0016072,-1.3665523205091734e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsCr(CuCl4)2_relaxed.cif,-1.3288065,CsCr(CuCl4)2,2.8333333333333335,1.674979270186815
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InvDesFlow-AL-DPO,Cs4K5Rb4Au3_relaxed.cif,0.99824584,-0.0743646393850569,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4K5Rb4Au3_relaxed.cif,-0.13955235,Cs4K5Rb4Au3,2.9375,1.9833289565778038
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InvDesFlow-AL-DPO,Cu2AgSe2_relaxed.cif,1.0008811,-1.115550379768779,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2AgSe2_relaxed.cif,-0.17262898,Cu2AgSe2,5.2,2.5612496949731396
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InvDesFlow-AL-DPO,CuHgPd5Au2_relaxed.cif,-0.0005354434,-4.0350100208883387e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuHgPd5Au2_relaxed.cif,-0.08743784,CuHgPd5Au2,12.0,0.0
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InvDesFlow-AL-DPO,Cs3Ce3BiSe8_relaxed.cif,0.9976076,-7.466105152901855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Ce3BiSe8_relaxed.cif,-1.6872439,Cs3Ce3BiSe8,4.4,1.4966629547095767
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InvDesFlow-AL-DPO,CsDy2F7_relaxed.cif,0.9998212,-9.5251858962539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsDy2F7_relaxed.cif,-4.200028,CsDy2F7,3.6,2.4576411454889016
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InvDesFlow-AL-DPO,Dy3HoTmSb5_relaxed.cif,-0.0012447461,-7.59687887191604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3HoTmSb5_relaxed.cif,-1.1563886,Dy3HoTmSb5,6.0,0.0
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InvDesFlow-AL-DPO,Er5In2Hg_relaxed.cif,-0.0007347837,-5.119699875269576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er5In2Hg_relaxed.cif,-0.31183743,Er5In2Hg,12.0,0.0
InvDesFlow-AL-DPO,Cu2AgN2_relaxed.cif,0.0006943643,-0.3285388411490672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2AgN2_relaxed.cif,0.09396908,Cu2AgN2,3.2,3.1874754901018454
InvDesFlow-AL-DPO,CuBi2AsPd6_relaxed.cif,-0.0020553172,-3.198514618330103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuBi2AsPd6_relaxed.cif,-0.28623268,CuBi2AsPd6,4.0,2.5298221281347035
InvDesFlow-AL-DPO,Cu11PdPt2_relaxed.cif,-0.0011530332,-9.983610282076757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu11PdPt2_relaxed.cif,-0.08975152,Cu11PdPt2,12.0,0.0
InvDesFlow-AL-DPO,Er2ZrHAu_relaxed.cif,-0.0009132549,-0.321963195604892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2ZrHAu_relaxed.cif,-0.6835929,Er2ZrHAu,3.5,2.29128784747792
InvDesFlow-AL-DPO,CsPClO4_relaxed.cif,1.0003599,-0.5227882075693976,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsPClO4_relaxed.cif,-1.7494868,CsPClO4,2.0,1.3093073414159542
InvDesFlow-AL-DPO,Dy6Ho2Tl_relaxed.cif,-0.00079154596,-0.2528255543521999,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy6Ho2Tl_relaxed.cif,-0.0707396,Dy6Ho2Tl,10.0,2.8284271247461903
InvDesFlow-AL-DPO,CsErSe2_relaxed.cif,0.9992422,-6.997556903683405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsErSe2_relaxed.cif,-1.886542,CsErSe2,4.5,1.5
InvDesFlow-AL-DPO,CsKMgTl_relaxed.cif,-0.0010373741,-0.4548896816674214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKMgTl_relaxed.cif,0.38693634,CsKMgTl,8.0,0.0
InvDesFlow-AL-DPO,Cs3Dy2SnSe6_relaxed.cif,0.99844134,-1.2733954437339503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Dy2SnSe6_relaxed.cif,-1.6304474,Cs3Dy2SnSe6,4.5,1.5
InvDesFlow-AL-DPO,CsAg3TeI7_relaxed.cif,0.9990097,-0.1657900832005067,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsAg3TeI7_relaxed.cif,-0.66162777,CsAg3TeI7,3.0,1.0
InvDesFlow-AL-DPO,Dy3Ru2_relaxed.cif,-0.0001521334,-1.7774408761053474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3Ru2_relaxed.cif,-0.36325517,Dy3Ru2,4.2,1.16619037896906
InvDesFlow-AL-DPO,Dy8ErCd3_relaxed.cif,-0.00078843534,-0.0272927731529668,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy8ErCd3_relaxed.cif,-0.14424732,Dy8ErCd3,5.916666666666667,1.2555432644432805
InvDesFlow-AL-DPO,CsMgGaOF6_relaxed.cif,1.0023469,-0.1239442399129226,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMgGaOF6_relaxed.cif,-2.7603977,CsMgGaOF6,3.0,1.7888543819998317
InvDesFlow-AL-DPO,ErGePd_relaxed.cif,0.0002641678,-3.8525632570138855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErGePd_relaxed.cif,-0.9752096,ErGePd,6.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,Cs5BaH6_relaxed.cif,0.998935,-0.0433069793241977,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs5BaH6_relaxed.cif,-0.26752266,Cs5BaH6,3.5,1.8027756377319946
InvDesFlow-AL-DPO,CsKIn2F5_relaxed.cif,0.99852717,-0.1726424578293724,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKIn2F5_relaxed.cif,-2.7094133,CsKIn2F5,2.611111111111111,1.704206850019774
InvDesFlow-AL-DPO,ErScRuPt_relaxed.cif,-0.00042505562,-5.2497898951780415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErScRuPt_relaxed.cif,-0.9158611,ErScRuPt,8.0,0.0
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InvDesFlow-AL-DPO,CsZn2Sn3_relaxed.cif,0.00177975,-0.6217616347012997,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsZn2Sn3_relaxed.cif,-0.18089485,CsZn2Sn3,7.333333333333333,5.734883511361751
InvDesFlow-AL-DPO,DyLuAlSn_relaxed.cif,2.1539629e-05,-4.4533619826657895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyLuAlSn_relaxed.cif,-0.5809626,DyLuAlSn,12.0,0.0
InvDesFlow-AL-DPO,Dy2ZnIn3_relaxed.cif,-5.529821e-05,-0.1385826491731886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy2ZnIn3_relaxed.cif,-0.43811822,Dy2ZnIn3,5.666666666666667,3.815174380753199
InvDesFlow-AL-DPO,CsKRbMn3GaHgI12_relaxed.cif,0.9993442,-0.0715538075884154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKRbMn3GaHgI12_relaxed.cif,-0.9585167,CsKRbMn3GaHgI12,2.35,1.5580436450882882
InvDesFlow-AL-DPO,CuNi5Au_relaxed.cif,0.0001771301,-8.80940707807627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuNi5Au_relaxed.cif,0.04344088,CuNi5Au,11.142857142857142,0.989743318610787
InvDesFlow-AL-DPO,DyHoInHg5_relaxed.cif,-0.0018060207,-0.2848007463768478,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyHoInHg5_relaxed.cif,-0.3690631,DyHoInHg5,12.0,0.0
InvDesFlow-AL-DPO,DySc2TlC_relaxed.cif,-0.00079363585,-1.213786931180224e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DySc2TlC_relaxed.cif,-0.47532186,DySc2TlC,4.8,3.919183588453085
InvDesFlow-AL-DPO,CuMoOsPt_relaxed.cif,-0.0015574433,-3.704008338301232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuMoOsPt_relaxed.cif,-0.10701741,CuMoOsPt,12.0,0.0
InvDesFlow-AL-DPO,CsMnP_relaxed.cif,0.00027490407,-0.0081006073285442,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMnP_relaxed.cif,-0.40116334,CsMnP,5.333333333333333,1.885618083164127
InvDesFlow-AL-DPO,Dy3ErCo8_relaxed.cif,-0.0026952773,-0.0198203780143395,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy3ErCo8_relaxed.cif,-0.19244276,Dy3ErCo8,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,CsTl2Hg9_relaxed.cif,-0.0013472065,-0.1327072903305217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl2Hg9_relaxed.cif,-0.15213741,CsTl2Hg9,6.166666666666667,2.576604138956718
InvDesFlow-AL-DPO,CsTl3(Cd2Pt)2_relaxed.cif,-0.0007910542,-0.063866502039195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTl3(Cd2Pt)2_relaxed.cif,-0.17466149,CsTl3(Cd2Pt)2,5.1,2.8442925306655784
InvDesFlow-AL-DPO,DyRh_relaxed.cif,-0.0013905093,-1.1939627394875552e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyRh_relaxed.cif,-0.9013034,DyRh,8.0,0.0
InvDesFlow-AL-DPO,CsTlSn_relaxed.cif,1.0019869,-0.6944309743408773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsTlSn_relaxed.cif,-0.24595994,CsTlSn,4.0,0.0
InvDesFlow-AL-DPO,DyTmSiPd_relaxed.cif,-7.79666e-05,-0.0424175435455745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTmSiPd_relaxed.cif,-0.8966197,DyTmSiPd,4.5,2.5
InvDesFlow-AL-DPO,CsInBr3_relaxed.cif,0.99892795,-0.4560197167346361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsInBr3_relaxed.cif,-1.2938886,CsInBr3,4.4,4.223742416388575
InvDesFlow-AL-DPO,DyTm4Pd11Au2_relaxed.cif,-0.00036572665,-0.0076113798120678,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTm4Pd11Au2_relaxed.cif,-0.89657557,DyTm4Pd11Au2,9.5,1.8027756377319946
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InvDesFlow-AL-DPO,DyTiGa_relaxed.cif,-0.00041991472,-6.046496753387889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTiGa_relaxed.cif,-0.484876,DyTiGa,8.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Er6Tl2Ru_relaxed.cif,0.00096116215,-0.3372175443370344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er6Tl2Ru_relaxed.cif,-0.34423143,Er6Tl2Ru,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,CsPr(GeI4)2_relaxed.cif,0.99954104,-0.185833325063831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsPr(GeI4)2_relaxed.cif,-1.1218835,CsPr(GeI4)2,2.0,1.5811388300841898
InvDesFlow-AL-DPO,Er2CoAs2_relaxed.cif,-0.0011707135,-1.0347159081819908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2CoAs2_relaxed.cif,-1.1041962,Er2CoAs2,4.4,3.2619012860600183
InvDesFlow-AL-DPO,CuHgCl3_relaxed.cif,1.0021207,-1.219462266913473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CuHgCl3_relaxed.cif,-0.8920604,CuHgCl3,3.6,1.4966629547095764
InvDesFlow-AL-DPO,ErTl13_relaxed.cif,0.00049678236,-0.4340972124691625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErTl13_relaxed.cif,-0.015257806,ErTl13,7.714285714285714,1.2777531299998799
InvDesFlow-AL-DPO,Cs3Mg2CdCl9_relaxed.cif,1.0004886,-9.902689991428198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Mg2CdCl9_relaxed.cif,-2.1470068,Cs3Mg2CdCl9,4.8,3.9191835884530852
InvDesFlow-AL-DPO,DyScAg2_relaxed.cif,-0.00030029193,-8.39260546077943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyScAg2_relaxed.cif,-0.29650217,DyScAg2,8.0,0.0
InvDesFlow-AL-DPO,CsHg5I9_relaxed.cif,0.999985,-0.1649055297727225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsHg5I9_relaxed.cif,-0.56300783,CsHg5I9,2.1333333333333333,1.024152766382481
InvDesFlow-AL-DPO,CsNaTlI_relaxed.cif,-0.00066185,-0.8451231749357684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsNaTlI_relaxed.cif,-0.7800391,CsNaTlI,4.25,1.7853571071357126
InvDesFlow-AL-DPO,Cs4(H3N)3_relaxed.cif,0.9985889,-0.3432411201312806,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs4(H3N)3_relaxed.cif,-2.6698656,Cs4(H3N)3,2.4375,2.621277121938846
InvDesFlow-AL-DPO,Cs2YInF6_relaxed.cif,0.9989896,-1.247126666611316,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2YInF6_relaxed.cif,-3.4015927,Cs2YInF6,2.8,2.227105745132009
InvDesFlow-AL-DPO,Er3Al3Tl2Os_relaxed.cif,0.00012729317,-9.789925355907569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er3Al3Tl2Os_relaxed.cif,-0.44191113,Er3Al3Tl2Os,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,Cs2RbHfF8_relaxed.cif,1.0007182,-0.926081119585322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbHfF8_relaxed.cif,-3.3713298,Cs2RbHfF8,2.8333333333333335,2.6404965862924765
InvDesFlow-AL-DPO,CsMn(TlCl4)2_relaxed.cif,1.0014086,-0.2824228478033028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMn(TlCl4)2_relaxed.cif,-1.5332209,CsMn(TlCl4)2,2.5,1.9364916731037085
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InvDesFlow-AL-DPO,Cs3KAgPb2F11_relaxed.cif,1.0014395,-0.2663966756001877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3KAgPb2F11_relaxed.cif,-2.574427,Cs3KAgPb2F11,2.5555555555555554,1.7391639824998364
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InvDesFlow-AL-DPO,ErAl2Ni_relaxed.cif,-0.00067571923,-1.292746322146833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErAl2Ni_relaxed.cif,-0.64632654,ErAl2Ni,5.25,1.299038105676658
InvDesFlow-AL-DPO,Dy4Hg2H_relaxed.cif,-0.0017510876,-1.2483971022662134e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy4Hg2H_relaxed.cif,-0.72962034,Dy4Hg2H,3.0,2.5634797778466227
InvDesFlow-AL-DPO,Cu2Pd2Pt3Au_relaxed.cif,-0.0003876239,-7.54928512920301e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2Pd2Pt3Au_relaxed.cif,-0.11998987,Cu2Pd2Pt3Au,12.0,0.0
InvDesFlow-AL-DPO,Dy8GaSn5_relaxed.cif,-0.00020105019,-0.645974313679615,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy8GaSn5_relaxed.cif,-0.67891157,Dy8GaSn5,5.785714285714286,2.0763488362498044
InvDesFlow-AL-DPO,CsMnI2_relaxed.cif,0.99928,-1.7763765620938248,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsMnI2_relaxed.cif,-0.8618159,CsMnI2,4.125,3.295356581616017
InvDesFlow-AL-DPO,CsBaSc2F8_relaxed.cif,1.0017551,-0.6488756327384823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsBaSc2F8_relaxed.cif,-4.025633,CsBaSc2F8,2.4166666666666665,1.7539637649874324
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InvDesFlow-AL-DPO,Cs2TlAu5I12_relaxed.cif,0.9993324,-0.0143115686707781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlAu5I12_relaxed.cif,-0.6074598,Cs2TlAu5I12,1.9,1.3
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InvDesFlow-AL-DPO,Dy7(HoEr2)3_relaxed.cif,-0.000785511,-0.322675858490816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy7(HoEr2)3_relaxed.cif,0.019864589,Dy7(HoEr2)3,12.0,0.0
InvDesFlow-AL-DPO,CsKRbAs2Pb_relaxed.cif,0.9962987,-0.0259570156821224,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKRbAs2Pb_relaxed.cif,-0.33968806,CsKRbAs2Pb,6.0,3.5118845842842465
InvDesFlow-AL-DPO,DyYFe4_relaxed.cif,-0.00045678765,-6.43906421568538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyYFe4_relaxed.cif,-0.07517699,DyYFe4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,CsKAuBr4_relaxed.cif,-0.0034941137,-2.24867725836682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsKAuBr4_relaxed.cif,-1.0618024,CsKAuBr4,4.285714285714286,3.3685217493004562
InvDesFlow-AL-DPO,DyTm2Tl4InSe8_relaxed.cif,1.0007747,-0.1144230539165962,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTm2Tl4InSe8_relaxed.cif,-1.2768251,DyTm2Tl4InSe8,4.5,1.5
InvDesFlow-AL-DPO,ErS_relaxed.cif,-0.0027940348,-8.545026031476528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/ErS_relaxed.cif,-2.2238858,ErS,6.0,0.0
InvDesFlow-AL-DPO,Cs2VAgSe4_relaxed.cif,1.000646,-9.80668149247118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2VAgSe4_relaxed.cif,-1.1023365,Cs2VAgSe4,3.0,2.1213203435596424
InvDesFlow-AL-DPO,Dy5Mo3S_relaxed.cif,-0.0019179881,-3.9838043411374935,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Dy5Mo3S_relaxed.cif,-0.20284902,Dy5Mo3S,4.444444444444445,2.006163342807532
InvDesFlow-AL-DPO,Er4SiPt3_relaxed.cif,-0.00040924177,-0.0059185723649394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er4SiPt3_relaxed.cif,-1.1991934,Er4SiPt3,6.5,2.23606797749979
InvDesFlow-AL-DPO,Cs2RbNdF6_relaxed.cif,0.9996822,-0.8073969550269846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2RbNdF6_relaxed.cif,-3.5833018,Cs2RbNdF6,2.8,2.227105745132009
InvDesFlow-AL-DPO,Cs3K2NaCuBr9_relaxed.cif,0.9987017,-0.3377945937303869,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3K2NaCuBr9_relaxed.cif,-1.5759468,Cs3K2NaCuBr9,3.0,2.23606797749979
InvDesFlow-AL-DPO,Er8Al2Ir_relaxed.cif,-0.0008005239,-4.82762117347796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er8Al2Ir_relaxed.cif,-0.38341123,Er8Al2Ir,4.545454545454546,2.87192163616933
InvDesFlow-AL-DPO,Cs3Au2_relaxed.cif,-0.001833491,-0.0733624077478371,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs3Au2_relaxed.cif,-0.3709327,Cs3Au2,4.8,0.9797958971132713
InvDesFlow-AL-DPO,CsPd3S2_relaxed.cif,0.00027952343,-1.3304486265361661e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsPd3S2_relaxed.cif,-0.683041,CsPd3S2,4.0,1.9148542155126762
InvDesFlow-AL-DPO,Er2TmSe3_relaxed.cif,-0.0019138157,-1.1301325767126245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2TmSe3_relaxed.cif,-1.8673453,Er2TmSe3,6.0,0.0
InvDesFlow-AL-DPO,Er2ZnRh2_relaxed.cif,-0.0015762374,-8.998167955322341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Er2ZnRh2_relaxed.cif,-0.8254349,Er2ZnRh2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,Cu2Ni_relaxed.cif,-0.0003184043,-1.0664128951596388e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cu2Ni_relaxed.cif,0.017016232,Cu2Ni,12.0,0.0
InvDesFlow-AL-DPO,CsH6O5_relaxed.cif,0.9986093,-2.050193230643534,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsH6O5_relaxed.cif,-1.2548012,CsH6O5,2.0833333333333335,2.722080495176846
InvDesFlow-AL-DPO,DyTl2Pb3_relaxed.cif,-0.0014642105,-4.123810302071565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/DyTl2Pb3_relaxed.cif,-0.18551145,DyTl2Pb3,10.0,1.4142135623730951
InvDesFlow-AL-DPO,Cs2TeAuI6_relaxed.cif,0.99921036,-8.62076391527481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TeAuI6_relaxed.cif,-0.87582576,Cs2TeAuI6,4.0,4.312771730569565
InvDesFlow-AL-DPO,Cs2Rb7AuO2_relaxed.cif,0.00088033825,-0.3780347636645701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2Rb7AuO2_relaxed.cif,-0.55908763,Cs2Rb7AuO2,2.4166666666666665,1.9346977943739831
InvDesFlow-AL-DPO,Cs2TlBi3_relaxed.cif,0.00034078583,-0.0593115146900864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/Cs2TlBi3_relaxed.cif,-0.39747602,Cs2TlBi3,6.0,4.242640687119285
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InvDesFlow-AL-DPO,CsZn3Cl8_relaxed.cif,0.999171,-0.0782306623018205,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part2/CsZn3Cl8_relaxed.cif,-1.685756,CsZn3Cl8,2.5,1.707825127659933
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InvDesFlow-AL-DPO,La3Nd3(SbAs2)2_relaxed.cif,9.5412135e-05,-8.752294174052503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3Nd3(SbAs2)2_relaxed.cif,-1.4855887,La3Nd3(SbAs2)2,6.0,0.0
InvDesFlow-AL-DPO,K3Cu2Br9_relaxed.cif,0.99824667,-0.0504005784800245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Cu2Br9_relaxed.cif,-1.2143636,K3Cu2Br9,2.7142857142857144,2.0503857277724746
InvDesFlow-AL-DPO,K3Ho3ErTe8_relaxed.cif,0.9994478,-1.2462522214847365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Ho3ErTe8_relaxed.cif,-1.5291004,K3Ho3ErTe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,La11ZnAu6_relaxed.cif,0.00062977895,-0.019816514547383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La11ZnAu6_relaxed.cif,-0.56679547,La11ZnAu6,4.5,1.8929694486000912
InvDesFlow-AL-DPO,K4Ce3InS8_relaxed.cif,0.99981284,-1.058248222233993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Ce3InS8_relaxed.cif,-1.8437889,K4Ce3InS8,4.5,1.5
InvDesFlow-AL-DPO,K5H3F10_relaxed.cif,1.0005437,-0.1271831519063361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K5H3F10_relaxed.cif,-2.4469268,K5H3F10,2.388888888888889,1.860074338087023
InvDesFlow-AL-DPO,KRbNaAs_relaxed.cif,0.99685407,-0.1617504702728774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRbNaAs_relaxed.cif,-0.32786942,KRbNaAs,3.5,1.8027756377319946
InvDesFlow-AL-DPO,KLi4_relaxed.cif,-0.0026463568,-2.549384287494085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi4_relaxed.cif,0.07762316,KLi4,7.8,1.7204650534085253
InvDesFlow-AL-DPO,Ir2PdPt_relaxed.cif,-0.00091220066,-5.313891897353131e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/Ir2PdPt_relaxed.cif,-0.0036228448,Ir2PdPt,12.0,0.0
InvDesFlow-AL-DPO,K2HoTlF6_relaxed.cif,1.0002955,-1.435839378506663,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2HoTlF6_relaxed.cif,-3.4396622,K2HoTlF6,2.8,2.227105745132009
InvDesFlow-AL-DPO,KNaPt2Pb_relaxed.cif,-0.0018795356,-0.1059725384938817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaPt2Pb_relaxed.cif,-0.237819,KNaPt2Pb,6.8,4.621688003316537
InvDesFlow-AL-DPO,IrRh2PbO8_relaxed.cif,-0.0023739114,-2.082177987364213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/IrRh2PbO8_relaxed.cif,-1.2683587,IrRh2PbO8,3.6666666666666665,1.699673171197595
InvDesFlow-AL-DPO,K4PbAu_relaxed.cif,-0.001087591,-6.9977440078286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4PbAu_relaxed.cif,-0.27745208,K4PbAu,3.6666666666666665,2.13437474581095
InvDesFlow-AL-DPO,K4AgO_relaxed.cif,0.9975331,-5.618979593026006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4AgO_relaxed.cif,-0.6277563,K4AgO,2.6666666666666665,1.7950549357115015
InvDesFlow-AL-DPO,La4AsPICl_relaxed.cif,-4.414469e-06,-9.805082848119778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4AsPICl_relaxed.cif,-1.7276797,La4AsPICl,4.5,1.5
InvDesFlow-AL-DPO,KTl14GaCuBr_relaxed.cif,-0.0006013885,-0.0953563291477235,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTl14GaCuBr_relaxed.cif,-0.11887331,KTl14GaCuBr,3.2222222222222223,2.954385733401852
InvDesFlow-AL-DPO,La2SbAs_relaxed.cif,0.00020993873,-7.899605075586275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2SbAs_relaxed.cif,-1.488264,La2SbAs,6.0,0.0
InvDesFlow-AL-DPO,KAg2HgF8_relaxed.cif,0.9982064,-0.1359265540212016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAg2HgF8_relaxed.cif,-1.8434494,KAg2HgF8,2.5,2.327373340628157
InvDesFlow-AL-DPO,K2LaMo2O7_relaxed.cif,0.00013476983,-3.668632141884843,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LaMo2O7_relaxed.cif,-2.4848707,K2LaMo2O7,3.3333333333333335,3.009245014211298
InvDesFlow-AL-DPO,KGdCuSe3_relaxed.cif,1.0009468,-6.90926789349753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KGdCuSe3_relaxed.cif,-1.4346809,KGdCuSe3,3.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,K7InHgO_relaxed.cif,0.0016267598,-0.2693034024768027,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K7InHgO_relaxed.cif,-0.5214655,K7InHgO,2.0,1.4832396974191326
InvDesFlow-AL-DPO,K3Hg2Br15_relaxed.cif,0.99831486,-0.4604859695598703,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Hg2Br15_relaxed.cif,-1.0278739,K3Hg2Br15,1.9,1.4106735979665885
InvDesFlow-AL-DPO,La4BiRh_relaxed.cif,-0.0006451383,-0.006511321674827,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4BiRh_relaxed.cif,-0.6905372,La4BiRh,3.6666666666666665,3.299831645537222
InvDesFlow-AL-DPO,K2LiBiBr6_relaxed.cif,0.99862933,-0.5446942523564607,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LiBiBr6_relaxed.cif,-1.6277117,K2LiBiBr6,3.1,1.8138357147217055
InvDesFlow-AL-DPO,La2SiBr_relaxed.cif,0.00025176257,-1.762516110783858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2SiBr_relaxed.cif,-1.3313022,La2SiBr,6.0,0.0
InvDesFlow-AL-DPO,La2Er3Ru2_relaxed.cif,-0.00033425167,-8.169614364557633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Er3Ru2_relaxed.cif,-0.33969915,La2Er3Ru2,4.0,2.0
InvDesFlow-AL-DPO,La4CoBi_relaxed.cif,-0.00071033835,-0.0105150609388507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4CoBi_relaxed.cif,-0.47095016,La4CoBi,4.5,4.310839052125854
InvDesFlow-AL-DPO,K3Li2F7_relaxed.cif,0.9980836,-1.706822449538204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Li2F7_relaxed.cif,-2.7570052,K3Li2F7,4.5,3.6170890690351176
InvDesFlow-AL-DPO,La2SbPt_relaxed.cif,-0.0006834753,-1.1397578376529638,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2SbPt_relaxed.cif,-1.0935744,La2SbPt,2.5,1.5
InvDesFlow-AL-DPO,La(Co2As)2_relaxed.cif,-0.00033488125,-1.5076679232739497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(Co2As)2_relaxed.cif,-0.5101881,La(Co2As)2,7.142857142857143,0.989743318610787
InvDesFlow-AL-DPO,InSn7_relaxed.cif,0.00038632005,-5.9157454051119124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSn7_relaxed.cif,0.08814421,InSn7,12.0,0.0
InvDesFlow-AL-DPO,K2Tl2In3_relaxed.cif,-0.0017494634,-0.3131954655727735,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Tl2In3_relaxed.cif,-0.1709177,K2Tl2In3,6.0,3.927922024247863
InvDesFlow-AL-DPO,La2SnIr2_relaxed.cif,0.00014964864,-8.43604171489677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2SnIr2_relaxed.cif,-0.810783,La2SnIr2,4.0,1.7888543819998317
InvDesFlow-AL-DPO,La2PrSm5TeAs7_relaxed.cif,-0.0007421635,-5.47469204240298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2PrSm5TeAs7_relaxed.cif,-1.5424517,La2PrSm5TeAs7,6.0,0.0
InvDesFlow-AL-DPO,KRbMnBr4_relaxed.cif,0.9964707,-0.5288682779036743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRbMnBr4_relaxed.cif,-1.655154,KRbMnBr4,2.857142857142857,2.231499907401901
InvDesFlow-AL-DPO,KPHF7_relaxed.cif,1.0009726,-1.3660350369745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KPHF7_relaxed.cif,-2.8119998,KPHF7,1.9,1.57797338380595
InvDesFlow-AL-DPO,La2Ce4Tl4O_relaxed.cif,-0.0009968504,-5.055842852251997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Ce4Tl4O_relaxed.cif,-0.8147272,La2Ce4Tl4O,4.363636363636363,2.739367122421702
InvDesFlow-AL-DPO,La2Ce3SmTe6_relaxed.cif,0.0014835596,-7.414789869721567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Ce3SmTe6_relaxed.cif,-1.6098979,La2Ce3SmTe6,6.0,0.0
InvDesFlow-AL-DPO,K4CaRh3O10_relaxed.cif,-0.0039733984,-0.7530046859377223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4CaRh3O10_relaxed.cif,-1.6474744,K4CaRh3O10,3.0555555555555554,2.094230758330085
InvDesFlow-AL-DPO,KCd2Au5_relaxed.cif,-0.0013889447,-0.7381293974719247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCd2Au5_relaxed.cif,-0.20655748,KCd2Au5,6.25,1.6393596310755
InvDesFlow-AL-DPO,KDyAuO_relaxed.cif,-0.0014162548,-1.696798578101284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KDyAuO_relaxed.cif,-1.8083831,KDyAuO,4.5,1.5
InvDesFlow-AL-DPO,KCd12GaCu_relaxed.cif,-0.0021876916,-0.0078642815182838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCd12GaCu_relaxed.cif,-0.06489073,KCd12GaCu,4.266666666666667,2.6195843605851334
InvDesFlow-AL-DPO,La3Nd6Co_relaxed.cif,7.228926e-05,-0.4702578344686565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3Nd6Co_relaxed.cif,-0.04313712,La3Nd6Co,4.4,4.983974317750844
InvDesFlow-AL-DPO,K2SrLiCl5_relaxed.cif,1.0004593,-0.0156742214265446,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SrLiCl5_relaxed.cif,-2.4118137,K2SrLiCl5,3.4444444444444446,2.2166597048066667
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InvDesFlow-AL-DPO,K2Ag5I8_relaxed.cif,0.9994577,-0.0107570864924485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Ag5I8_relaxed.cif,-0.5722271,K2Ag5I8,3.6666666666666665,1.3498971154211057
InvDesFlow-AL-DPO,KTbC2O5_relaxed.cif,1.0000442,-0.5833336031463154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTbC2O5_relaxed.cif,-2.4901838,KTbC2O5,2.2222222222222223,1.617802197617893
InvDesFlow-AL-DPO,InSeI7_relaxed.cif,0.9974003,-0.0919137304523832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSeI7_relaxed.cif,-0.53635514,InSeI7,1.6666666666666667,1.0540925533894596
InvDesFlow-AL-DPO,K2TiF6_relaxed.cif,0.003325738,-1.0355571742073286,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2TiF6_relaxed.cif,-3.5076783,K2TiF6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,K6Tl2Au_relaxed.cif,-0.000895109,-0.524915280198033,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K6Tl2Au_relaxed.cif,-0.17030378,K6Tl2Au,2.888888888888889,0.7370277311900889
InvDesFlow-AL-DPO,KTl6Br13_relaxed.cif,0.9979867,-0.1553972510614381,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTl6Br13_relaxed.cif,-1.0364288,KTl6Br13,2.2,1.5362291495737215
InvDesFlow-AL-DPO,La2Tb2YSe6_relaxed.cif,0.9988595,-7.857627447114069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Tb2YSe6_relaxed.cif,-2.2196553,La2Tb2YSe6,5.454545454545454,0.49792959773196915
InvDesFlow-AL-DPO,KBa2Cd_relaxed.cif,-0.0004996322,-0.0188880654147287,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KBa2Cd_relaxed.cif,-0.16096602,KBa2Cd,6.0,3.6742346141747673
InvDesFlow-AL-DPO,KPr(TlSb)2_relaxed.cif,-0.0005957112,-0.1359068892463198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KPr(TlSb)2_relaxed.cif,-0.567253,KPr(TlSb)2,5.0,1.4142135623730951
InvDesFlow-AL-DPO,KNa2(InSn)2_relaxed.cif,0.00084833056,-9.937063383040453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNa2(InSn)2_relaxed.cif,-0.23353267,KNa2(InSn)2,6.285714285714286,3.8438925848782035
InvDesFlow-AL-DPO,KLi(MnI4)2_relaxed.cif,0.99971414,-1.1668454851667078,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi(MnI4)2_relaxed.cif,-0.9168718,KLi(MnI4)2,2.8333333333333335,3.210226714043037
InvDesFlow-AL-DPO,La2Si2Pb_relaxed.cif,-9.4003975e-05,-1.1687939661310347e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Si2Pb_relaxed.cif,-0.6581847,La2Si2Pb,3.6,2.2449944320643644
InvDesFlow-AL-DPO,KSn2Au_relaxed.cif,0.0049606524,-0.0131772388772948,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KSn2Au_relaxed.cif,-0.27016255,KSn2Au,4.75,1.7853571071357126
InvDesFlow-AL-DPO,La2Sm3ErBi5Te_relaxed.cif,-0.0011264756,-5.1839050394643656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Sm3ErBi5Te_relaxed.cif,-1.0416709,La2Sm3ErBi5Te,6.0,0.0
InvDesFlow-AL-DPO,K2Na3WO6_relaxed.cif,0.99982595,-1.0712628008426585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Na3WO6_relaxed.cif,-2.033799,K2Na3WO6,3.0,2.1213203435596424
InvDesFlow-AL-DPO,K4Tl3Se7_relaxed.cif,1.0004797,-0.0439925844334246,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Tl3Se7_relaxed.cif,-0.87464094,K4Tl3Se7,2.9285714285714284,1.5336364681131351
InvDesFlow-AL-DPO,K2TbHfTe4_relaxed.cif,0.99795437,-7.237784865618166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2TbHfTe4_relaxed.cif,-1.3198993,K2TbHfTe4,4.5,1.5
InvDesFlow-AL-DPO,KCd2HgSb_relaxed.cif,0.0013395399,-0.1163978204218386,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCd2HgSb_relaxed.cif,-0.26309067,KCd2HgSb,6.8,4.621688003316537
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InvDesFlow-AL-DPO,La(Sn3Pb)2_relaxed.cif,0.00013880804,-0.0533394728898287,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(Sn3Pb)2_relaxed.cif,-0.21577998,La(Sn3Pb)2,9.777777777777779,1.4740554623801776
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InvDesFlow-AL-DPO,KTl7Pb_relaxed.cif,0.00091233104,-0.0093480888736304,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTl7Pb_relaxed.cif,-0.045176446,KTl7Pb,6.666666666666667,2.0
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InvDesFlow-AL-DPO,K(GePt)2_relaxed.cif,-0.00014300644,-7.019033715175617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(GePt)2_relaxed.cif,-0.36473656,K(GePt)2,3.6,1.2
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InvDesFlow-AL-DPO,K2Rb2LiTe2Cl11_relaxed.cif,1.0006006,-0.1656623737295419,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Rb2LiTe2Cl11_relaxed.cif,-1.6807878,K2Rb2LiTe2Cl11,2.2777777777777777,1.8198154837954665
InvDesFlow-AL-DPO,K2Mn2SbSe6_relaxed.cif,0.9986545,-1.0602923220556833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Mn2SbSe6_relaxed.cif,-0.71770215,K2Mn2SbSe6,4.0,1.8586407545691703
InvDesFlow-AL-DPO,K3HfMgSe6_relaxed.cif,0.9992269,-0.2375021132652685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3HfMgSe6_relaxed.cif,-1.3495344,K3HfMgSe6,3.3636363636363638,2.4962782214083603
InvDesFlow-AL-DPO,La13InGa6_relaxed.cif,-5.9597194e-05,-0.0167652382108624,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La13InGa6_relaxed.cif,-0.40160656,La13InGa6,3.95,2.1558061137310096
InvDesFlow-AL-DPO,KCeHgPb_relaxed.cif,-0.0017250106,-1.4696195409419006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCeHgPb_relaxed.cif,-0.008285031,KCeHgPb,8.0,0.0
InvDesFlow-AL-DPO,KSmHgF6_relaxed.cif,0.9998013,-0.1214201305044953,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KSmHgF6_relaxed.cif,-3.214006,KSmHgF6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,KLi3CdI7_relaxed.cif,0.99688435,-0.3190833410983357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi3CdI7_relaxed.cif,-1.1496416,KLi3CdI7,2.9166666666666665,1.1873172373979173
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InvDesFlow-AL-DPO,IrCl3_relaxed.cif,-0.0005200356,-1.8434624092640404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/IrCl3_relaxed.cif,-0.92551816,IrCl3,3.0,1.7320508075688772
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InvDesFlow-AL-DPO,La2AgOsC_relaxed.cif,-0.0010308027,-0.6609431563798362,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2AgOsC_relaxed.cif,-0.27446425,La2AgOsC,3.2,2.4000000000000004
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InvDesFlow-AL-DPO,La4As2SeS_relaxed.cif,-0.00020465255,-3.2673097821539226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4As2SeS_relaxed.cif,-1.9901812,La4As2SeS,6.0,0.0
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InvDesFlow-AL-DPO,La2AgGe_relaxed.cif,2.5358051e-05,-8.21938785525517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2AgGe_relaxed.cif,-0.54959524,La2AgGe,8.0,0.0
InvDesFlow-AL-DPO,K3Rb2(AuBr4)3_relaxed.cif,0.9983747,-0.1634034095174512,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Rb2(AuBr4)3_relaxed.cif,-1.2087182,K3Rb2(AuBr4)3,2.45,1.745709025009609
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InvDesFlow-AL-DPO,K2MnAlBr6_relaxed.cif,1.0000495,-0.968033148387311,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2MnAlBr6_relaxed.cif,-1.4192181,K2MnAlBr6,4.2,2.85657137141714
InvDesFlow-AL-DPO,KLi3F6_relaxed.cif,0.99913454,-0.878940805223476,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi3F6_relaxed.cif,-2.612425,KLi3F6,3.3,1.4177446878757827
InvDesFlow-AL-DPO,K2SrZnF6_relaxed.cif,0.027159195,-0.7837833639455698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SrZnF6_relaxed.cif,-3.2754476,K2SrZnF6,3.0,2.449489742783178
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InvDesFlow-AL-DPO,KTi2Cd2(AgO4)2_relaxed.cif,0.9977175,-0.3793885852935286,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTi2Cd2(AgO4)2_relaxed.cif,-2.0280538,KTi2Cd2(AgO4)2,2.1333333333333333,1.3597385369580757
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InvDesFlow-AL-DPO,K3TlO4_relaxed.cif,0.9992827,-4.5866145458917575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3TlO4_relaxed.cif,-1.2245642,K3TlO4,3.625,1.9324531042175384
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InvDesFlow-AL-DPO,K2ZnGaPt2_relaxed.cif,0.000185024,-1.1296802833209345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2ZnGaPt2_relaxed.cif,-0.35904223,K2ZnGaPt2,6.0,2.8284271247461903
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InvDesFlow-AL-DPO,K7RbAu4_relaxed.cif,-0.0027577393,-8.902107540748707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K7RbAu4_relaxed.cif,-0.22025195,K7RbAu4,4.0,1.632993161855452
InvDesFlow-AL-DPO,La2AlCu2Hg_relaxed.cif,-0.00076505914,-0.2008237236044092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2AlCu2Hg_relaxed.cif,-0.36478674,La2AlCu2Hg,5.333333333333333,4.109609335312651
InvDesFlow-AL-DPO,KTl3(NO3)4_relaxed.cif,0.9998555,-0.6211533235684008,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTl3(NO3)4_relaxed.cif,-1.0544481,KTl3(NO3)4,2.4,2.1540659228538015
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InvDesFlow-AL-DPO,K3Na3CuCl8_relaxed.cif,1.0003552,-0.0215206406510254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Na3CuCl8_relaxed.cif,-1.9464779,K3Na3CuCl8,3.8,2.166410241236256
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InvDesFlow-AL-DPO,K2BaSnI6_relaxed.cif,1.000123,-6.934674932380446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2BaSnI6_relaxed.cif,-1.5673836,K2BaSnI6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,K2TlNiH6_relaxed.cif,-0.0015272349,-3.777212165132272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2TlNiH6_relaxed.cif,-0.23041996,K2TlNiH6,4.2,4.354308211415448
InvDesFlow-AL-DPO,K3Mg2Br7_relaxed.cif,0.99671006,-1.0326534969055583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Mg2Br7_relaxed.cif,-1.8859667,K3Mg2Br7,3.8333333333333335,3.050500869620521
InvDesFlow-AL-DPO,La2SnPb_relaxed.cif,-0.00061401725,-0.0415027814785742,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2SnPb_relaxed.cif,-0.7367052,La2SnPb,7.0,0.0
InvDesFlow-AL-DPO,KBaSr2Rh_relaxed.cif,-0.0021622926,-1.140384009556929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KBaSr2Rh_relaxed.cif,-0.22999418,KBaSr2Rh,4.8,3.919183588453085
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InvDesFlow-AL-DPO,KMnF3_relaxed.cif,0.9998561,-0.3750352404959967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KMnF3_relaxed.cif,-2.99163,KMnF3,3.2,2.0396078054371136
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InvDesFlow-AL-DPO,KRb3(CeSe3)2_relaxed.cif,0.997939,3.411664985246296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb3(CeSe3)2_relaxed.cif,-1.6943396,KRb3(CeSe3)2,4.0,2.0
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InvDesFlow-AL-DPO,La(Cu2P)2_relaxed.cif,-5.8956444e-05,3.263745564193324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(Cu2P)2_relaxed.cif,-0.55538225,La(Cu2P)2,4.571428571428571,4.746642207381758
InvDesFlow-AL-DPO,K3AuI6_relaxed.cif,0.9980811,-0.4430277421020088,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3AuI6_relaxed.cif,-1.0463185,K3AuI6,3.15,1.904599695474091
InvDesFlow-AL-DPO,K2TbV3F12_relaxed.cif,1.0010927,-3.715332910502735,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2TbV3F12_relaxed.cif,-3.4179971,K2TbV3F12,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,KBiH2Se_relaxed.cif,0.9991225,-0.44070993130242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KBiH2Se_relaxed.cif,-0.45799997,KBiH2Se,2.0,1.2649110640673518
InvDesFlow-AL-DPO,KSrPb4_relaxed.cif,-0.0012161657,-3.58542673055423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KSrPb4_relaxed.cif,-0.32886118,KSrPb4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,KNaNdTmSe4_relaxed.cif,1.0000407,-7.966661146641877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaNdTmSe4_relaxed.cif,-1.8796128,KNaNdTmSe4,5.0,1.224744871391589
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InvDesFlow-AL-DPO,K2ScAuBr6_relaxed.cif,0.9984406,-0.059328913331088,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2ScAuBr6_relaxed.cif,-1.8099942,K2ScAuBr6,2.5,2.1330729007701543
InvDesFlow-AL-DPO,K2SiSe10_relaxed.cif,0.99952245,-0.1383770903151523,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SiSe10_relaxed.cif,-0.7158201,K2SiSe10,2.3846153846153846,1.1461280327501029
InvDesFlow-AL-DPO,K4TbEr3Se8_relaxed.cif,0.99941254,-8.041329754506832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4TbEr3Se8_relaxed.cif,-1.921484,K4TbEr3Se8,4.5,1.5
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InvDesFlow-AL-DPO,La2AgS_relaxed.cif,4.8357993e-05,-0.0256528188836654,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2AgS_relaxed.cif,-1.3468015,La2AgS,5.25,1.299038105676658
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InvDesFlow-AL-DPO,K3Rb3TlSb3_relaxed.cif,0.9966198,-0.039078644970116,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Rb3TlSb3_relaxed.cif,-0.41290918,K3Rb3TlSb3,3.4,1.42828568570857
InvDesFlow-AL-DPO,La(Sn2Au)3_relaxed.cif,0.00080762804,-0.6549162895980118,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(Sn2Au)3_relaxed.cif,-0.32035628,La(Sn2Au)3,5.4,2.65329983228432
InvDesFlow-AL-DPO,KAg7Te12_relaxed.cif,0.0012325272,-6.540708256727962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAg7Te12_relaxed.cif,-0.32565928,KAg7Te12,4.2,0.8717797887081347
InvDesFlow-AL-DPO,K3Mn5O10_relaxed.cif,-0.001389131,-0.0824226168264417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Mn5O10_relaxed.cif,-1.8210604,K3Mn5O10,2.7777777777777777,1.4740554623801776
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InvDesFlow-AL-DPO,Ir3Ru2Pt_relaxed.cif,-0.0014961734,-6.205397638526023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/Ir3Ru2Pt_relaxed.cif,-0.034176245,Ir3Ru2Pt,12.0,0.0
InvDesFlow-AL-DPO,KZn4GaPb2_relaxed.cif,-0.00069754943,-0.5065809538860916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KZn4GaPb2_relaxed.cif,-0.050430685,KZn4GaPb2,6.5,2.3979157616563596
InvDesFlow-AL-DPO,KLiCdPd_relaxed.cif,-0.0026911646,-0.0531152825290159,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLiCdPd_relaxed.cif,-0.28029463,KLiCdPd,5.0,1.7320508075688772
InvDesFlow-AL-DPO,KH5N2_relaxed.cif,0.99954724,-0.4486642114806769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KH5N2_relaxed.cif,-0.50591934,KH5N2,2.1875,2.1277555663186503
InvDesFlow-AL-DPO,KTl3Cd3In7Bi_relaxed.cif,-0.001518406,-0.0084101210972339,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTl3Cd3In7Bi_relaxed.cif,-0.061714567,KTl3Cd3In7Bi,7.066666666666666,1.0624918300339488
InvDesFlow-AL-DPO,KAuBr3_relaxed.cif,-0.0018216595,-1.0551835149503253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAuBr3_relaxed.cif,-1.0291462,KAuBr3,3.2,2.638181191654584
InvDesFlow-AL-DPO,KIn6Sn_relaxed.cif,-0.0006559491,-0.2105803865684872,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KIn6Sn_relaxed.cif,-0.13551994,KIn6Sn,6.5,1.5
InvDesFlow-AL-DPO,KLiPdBr7_relaxed.cif,1.0005952,-0.0160639059372525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLiPdBr7_relaxed.cif,-1.1297536,KLiPdBr7,2.55,1.5960889699512368
InvDesFlow-AL-DPO,K3Tl3CoBr8_relaxed.cif,0.99829495,-9.849349570262953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Tl3CoBr8_relaxed.cif,-1.3897783,K3Tl3CoBr8,4.0,2.449489742783178
InvDesFlow-AL-DPO,La2DySnN_relaxed.cif,-0.00071244314,-7.952631522702575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2DySnN_relaxed.cif,-1.1765068,La2DySnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,La4HCBr2_relaxed.cif,-0.0005829111,-0.2596833815925388,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4HCBr2_relaxed.cif,-1.0655981,La4HCBr2,3.75,1.8540496217739157
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InvDesFlow-AL-DPO,K3O2_relaxed.cif,0.99737954,-1.5150598632370305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3O2_relaxed.cif,-1.2775406,K3O2,5.2,1.1661903789690602
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InvDesFlow-AL-DPO,K2Rb6O_relaxed.cif,-0.0016119257,-0.0277804586168784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Rb6O_relaxed.cif,-0.41273063,K2Rb6O,4.0,4.546060565661952
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InvDesFlow-AL-DPO,La3Al5Fe_relaxed.cif,0.00044994056,7.664894006308968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3Al5Fe_relaxed.cif,-0.38477838,La3Al5Fe,4.0,2.70801280154532
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InvDesFlow-AL-DPO,K10AuO_relaxed.cif,0.99908495,-1.1447807588491685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K10AuO_relaxed.cif,-0.43058473,K10AuO,2.8333333333333335,2.6404965862924765
InvDesFlow-AL-DPO,KBaI6_relaxed.cif,0.9992018,-0.0308196271975618,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KBaI6_relaxed.cif,-1.3665596,KBaI6,3.25,1.920286436967152
InvDesFlow-AL-DPO,KNaCd2SiPb4O7_relaxed.cif,0.9985632,-0.0567870642631534,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaCd2SiPb4O7_relaxed.cif,-1.695761,KNaCd2SiPb4O7,2.5,1.224744871391589
InvDesFlow-AL-DPO,InSn2Au_relaxed.cif,0.0006979704,-0.7550518098581529,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSn2Au_relaxed.cif,-0.10263653,InSn2Au,7.0,3.3166247903554
InvDesFlow-AL-DPO,K2AgAsCl6_relaxed.cif,1.0015204,-0.6150332601869888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2AgAsCl6_relaxed.cif,-1.546267,K2AgAsCl6,3.6,1.9595917942265426
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InvDesFlow-AL-DPO,K(CdIn)2_relaxed.cif,-0.0025991462,-0.3938597125100302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(CdIn)2_relaxed.cif,-0.14188156,K(CdIn)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,K2TePb3O8_relaxed.cif,0.9986454,-0.08143428309295,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2TePb3O8_relaxed.cif,-1.6186489,K2TePb3O8,2.4285714285714284,1.5452362609131383
InvDesFlow-AL-DPO,K4ErTm2HfTe8_relaxed.cif,0.998574,-6.077685686008662e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4ErTm2HfTe8_relaxed.cif,-1.4088235,K4ErTm2HfTe8,4.5,1.5
InvDesFlow-AL-DPO,KLiAgAu_relaxed.cif,-0.004142046,-0.306158005784683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLiAgAu_relaxed.cif,-0.32309878,KLiAgAu,5.0,1.7320508075688772
InvDesFlow-AL-DPO,KRbC5F13_relaxed.cif,0.9999882,-0.6127339416590245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRbC5F13_relaxed.cif,-1.887471,KRbC5F13,2.2,1.913112646970899
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InvDesFlow-AL-DPO,K2CaYbBr7_relaxed.cif,0.998209,-2.5589938226054856,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2CaYbBr7_relaxed.cif,-1.8341596,K2CaYbBr7,2.5454545454545454,1.1570838237598051
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InvDesFlow-AL-DPO,La2Ga2Ag_relaxed.cif,7.3611736e-05,-0.2826249919086847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Ga2Ag_relaxed.cif,-0.5473916,La2Ga2Ag,3.6,2.2449944320643644
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InvDesFlow-AL-DPO,La2FeGe2_relaxed.cif,-0.00026601553,-7.317112274801185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2FeGe2_relaxed.cif,-0.6510385,La2FeGe2,5.0,3.1622776601683795
InvDesFlow-AL-DPO,K3Tm3TaS8_relaxed.cif,0.99997234,-1.364809669710418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Tm3TaS8_relaxed.cif,-1.9936234,K3Tm3TaS8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,La4CoPt_relaxed.cif,-0.00038868934,-0.4601416364484306,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4CoPt_relaxed.cif,-0.45009294,La4CoPt,3.6666666666666665,1.7950549357115015
InvDesFlow-AL-DPO,K4Er3MgSe8_relaxed.cif,0.9994993,-7.762541502731192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Er3MgSe8_relaxed.cif,-1.7956965,K4Er3MgSe8,4.5,1.5
InvDesFlow-AL-DPO,KMgCuS2_relaxed.cif,0.9991838,-9.29205340696698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KMgCuS2_relaxed.cif,-1.2608597,KMgCuS2,2.8,1.9390719429665317
InvDesFlow-AL-DPO,KBC_relaxed.cif,0.0009790808,-5.582167866595792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KBC_relaxed.cif,0.07823321,KBC,2.3333333333333335,0.4714045207910317
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InvDesFlow-AL-DPO,KCd2AgI8_relaxed.cif,0.9968052,-0.2709281449497954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCd2AgI8_relaxed.cif,-0.7044877,KCd2AgI8,2.5,1.5545631755148024
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InvDesFlow-AL-DPO,KRbMnI4_relaxed.cif,0.99687326,-1.1369066829808345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRbMnI4_relaxed.cif,-0.9921435,KRbMnI4,3.4285714285714284,2.2587697572631282
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InvDesFlow-AL-DPO,K5NiH6S_relaxed.cif,0.99764705,-1.242689028189318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K5NiH6S_relaxed.cif,-0.53535235,K5NiH6S,3.1538461538461537,2.2819072267986655
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InvDesFlow-AL-DPO,K3HoIn2O6_relaxed.cif,0.99927247,-1.38075813871875e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3HoIn2O6_relaxed.cif,-2.2980938,K3HoIn2O6,4.5,1.5
InvDesFlow-AL-DPO,K2PrMoHO7_relaxed.cif,0.99763405,-0.8784028548589284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2PrMoHO7_relaxed.cif,-2.1992412,K2PrMoHO7,2.8333333333333335,2.3033791601808753
InvDesFlow-AL-DPO,KTiIn3Cl8_relaxed.cif,0.999863,-0.2128400194231171,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTiIn3Cl8_relaxed.cif,-1.7023988,KTiIn3Cl8,2.230769230769231,1.716608738801646
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InvDesFlow-AL-DPO,KCaPb4_relaxed.cif,-0.00093995035,-0.4232915515380984,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCaPb4_relaxed.cif,-0.3017261,KCaPb4,6.0,1.5275252316519468
InvDesFlow-AL-DPO,K2FeSiO4_relaxed.cif,0.9992467,-0.9280838868154244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2FeSiO4_relaxed.cif,-2.3999417,K2FeSiO4,3.0,2.345207879911715
InvDesFlow-AL-DPO,K3NaTe4_relaxed.cif,0.99912286,-7.653487891560468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3NaTe4_relaxed.cif,-0.9165497,K3NaTe4,4.5,3.278719262151
InvDesFlow-AL-DPO,Ir7Os_relaxed.cif,-0.00014678016,-5.3675473277898816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/Ir7Os_relaxed.cif,0.009015277,Ir7Os,12.0,0.0
InvDesFlow-AL-DPO,K3InBr4_relaxed.cif,0.99832344,-0.0106431871026983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3InBr4_relaxed.cif,-1.8074373,K3InBr4,5.25,0.9682458365518543
InvDesFlow-AL-DPO,La2Ge2Ru_relaxed.cif,-0.00057551265,-5.35315842338933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Ge2Ru_relaxed.cif,-0.80069506,La2Ge2Ru,4.0,2.5298221281347035
InvDesFlow-AL-DPO,La2TbErC_relaxed.cif,-0.00034675375,-1.3855756723309622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2TbErC_relaxed.cif,-0.13108923,La2TbErC,4.0,4.0
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InvDesFlow-AL-DPO,La2SI_relaxed.cif,-0.001303006,-1.1431895165946626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2SI_relaxed.cif,-1.8949474,La2SI,4.5,1.5
InvDesFlow-AL-DPO,K(TlSe)4_relaxed.cif,0.999269,-0.7508518147571962,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(TlSe)4_relaxed.cif,-0.4521229,K(TlSe)4,4.0,0.0
InvDesFlow-AL-DPO,KTiSe2_relaxed.cif,-0.0005439073,-6.76065628826486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTiSe2_relaxed.cif,-1.506203,KTiSe2,4.5,1.5
InvDesFlow-AL-DPO,La2PrInN_relaxed.cif,-0.0018170327,-4.772901818994753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2PrInN_relaxed.cif,-0.89566445,La2PrInN,4.8,3.919183588453085
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InvDesFlow-AL-DPO,InSnHg_relaxed.cif,-2.6963651e-05,-0.5787762547160554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSnHg_relaxed.cif,-0.006237492,InSnHg,8.0,4.242640687119285
InvDesFlow-AL-DPO,KAsCl6_relaxed.cif,1.0014694,-0.0728648294298007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAsCl6_relaxed.cif,-1.3094131,KAsCl6,2.75,3.191786333700926
InvDesFlow-AL-DPO,K3(CuBr3)2_relaxed.cif,0.99884605,-0.7108234908207823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3(CuBr3)2_relaxed.cif,-1.2986138,K3(CuBr3)2,3.0,1.954016841836789
InvDesFlow-AL-DPO,KZnGe2Ir_relaxed.cif,0.0015068017,-0.6670935441171874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KZnGe2Ir_relaxed.cif,-0.22639251,KZnGe2Ir,6.4,4.800000000000001
InvDesFlow-AL-DPO,K2BaCa_relaxed.cif,-0.0039270073,-0.0340233541565577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2BaCa_relaxed.cif,-0.09444574,K2BaCa,9.0,2.1213203435596424
InvDesFlow-AL-DPO,K2SrAs4_relaxed.cif,0.0014263801,-0.3039379943822789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SrAs4_relaxed.cif,-0.66418815,K2SrAs4,4.571428571428571,3.499271061118826
InvDesFlow-AL-DPO,KNa3Tm3F13_relaxed.cif,1.0013394,-0.1447500179839306,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNa3Tm3F13_relaxed.cif,-3.9284527,KNa3Tm3F13,3.35,1.3518505834595773
InvDesFlow-AL-DPO,La3PrHgTe3_relaxed.cif,0.0012923293,2.574438267349413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3PrHgTe3_relaxed.cif,-1.4265573,La3PrHgTe3,6.0,0.0
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InvDesFlow-AL-DPO,InSn19_relaxed.cif,0.0010197163,-8.507797005669943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSn19_relaxed.cif,0.07659982,InSn19,12.0,0.0
InvDesFlow-AL-DPO,KAg2PbCl8_relaxed.cif,1.0015099,-0.0582842924262481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAg2PbCl8_relaxed.cif,-1.2113146,KAg2PbCl8,2.75,1.5343293866268306
InvDesFlow-AL-DPO,KTl4Hg_relaxed.cif,0.00027589127,-0.1438575454919298,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTl4Hg_relaxed.cif,-0.094263636,KTl4Hg,5.666666666666667,2.211083193570267
InvDesFlow-AL-DPO,K2HgPdO_relaxed.cif,0.94766843,-0.1183931340500111,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2HgPdO_relaxed.cif,-0.81530666,K2HgPdO,1.8,0.7483314773547883
InvDesFlow-AL-DPO,K3Tb2InTe6_relaxed.cif,0.99924505,-6.876336976880876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Tb2InTe6_relaxed.cif,-1.2818168,K3Tb2InTe6,4.5,1.5
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InvDesFlow-AL-DPO,La13Rh4Pb3_relaxed.cif,-0.00015716255,-5.5894366097180456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La13Rh4Pb3_relaxed.cif,-0.5788421,La13Rh4Pb3,3.15,2.056088519495209
InvDesFlow-AL-DPO,KLi5MnTlF10_relaxed.cif,1.0004575,-0.6402462667462847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi5MnTlF10_relaxed.cif,-2.938933,KLi5MnTlF10,3.1666666666666665,1.118033988749895
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InvDesFlow-AL-DPO,La2CdIr_relaxed.cif,-0.0004926771,-2.0042642430127683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2CdIr_relaxed.cif,-0.5745922,La2CdIr,4.5,1.5
InvDesFlow-AL-DPO,K4CeDy3S8_relaxed.cif,0.9997008,-1.5436772662839784e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4CeDy3S8_relaxed.cif,-2.1451583,K4CeDy3S8,4.5,1.5
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InvDesFlow-AL-DPO,K2Mn2HBr9_relaxed.cif,0.998315,-0.3138434874774228,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Mn2HBr9_relaxed.cif,-1.3248476,K2Mn2HBr9,1.5714285714285714,1.049781318335648
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InvDesFlow-AL-DPO,La3Pr(TlSe2)4_relaxed.cif,0.9997412,-1.0613095131825429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3Pr(TlSe2)4_relaxed.cif,-1.5289079,La3Pr(TlSe2)4,4.5,1.5
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InvDesFlow-AL-DPO,K4Na2MnBr8_relaxed.cif,0.99753857,5.2963184455542334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Na2MnBr8_relaxed.cif,-1.736313,K4Na2MnBr8,4.0,2.449489742783178
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InvDesFlow-AL-DPO,K4CdO_relaxed.cif,0.9967357,-1.1463623421363757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4CdO_relaxed.cif,-0.6748328,K4CdO,2.1666666666666665,1.7716909687891083
InvDesFlow-AL-DPO,La(BePt)2_relaxed.cif,-0.0014739074,-0.3022994884369223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(BePt)2_relaxed.cif,-0.86700606,La(BePt)2,7.0,4.560701700396552
InvDesFlow-AL-DPO,La2GeHPd6_relaxed.cif,-0.00014188886,-1.1551187211130989e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2GeHPd6_relaxed.cif,-0.75204885,La2GeHPd6,3.0,2.449489742783178
InvDesFlow-AL-DPO,InSnO3_relaxed.cif,1.0028744,-0.5395789333374932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSnO3_relaxed.cif,-1.8168653,InSnO3,3.6,1.1135528725660044
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InvDesFlow-AL-DPO,K5TiO6_relaxed.cif,0.9996799,-0.993997214255394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K5TiO6_relaxed.cif,-2.0336971,K5TiO6,2.5,1.6072751268321592
InvDesFlow-AL-DPO,K2YbF6_relaxed.cif,0.9985038,-0.1609912294039768,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2YbF6_relaxed.cif,-2.9246285,K2YbF6,2.888888888888889,2.7261875880856214
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InvDesFlow-AL-DPO,K3Ti3VS8_relaxed.cif,7.928908e-05,-1.608359342706575e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Ti3VS8_relaxed.cif,-1.63949,K3Ti3VS8,4.4,1.4966629547095767
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InvDesFlow-AL-DPO,K3Tm3TiSe8_relaxed.cif,0.9981736,1.2949843195376896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Tm3TiSe8_relaxed.cif,-1.8266293,K3Tm3TiSe8,4.4,1.4966629547095767
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InvDesFlow-AL-DPO,KLi2Zn_relaxed.cif,-0.003153436,-0.0176256514978302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi2Zn_relaxed.cif,-0.07037668,KLi2Zn,5.75,0.4330127018922193
InvDesFlow-AL-DPO,K2Ce5Se13_relaxed.cif,0.9984398,-0.0529988982116494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Ce5Se13_relaxed.cif,-1.6973249,K2Ce5Se13,3.5,1.9874606914351791
InvDesFlow-AL-DPO,KCdH11N3_relaxed.cif,1.0001365,-1.0400395110891554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCdH11N3_relaxed.cif,-0.7611095,KCdH11N3,2.3125,2.7321866242992994
InvDesFlow-AL-DPO,K2RbRuS4_relaxed.cif,1.0010365,-0.2228554424351022,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2RbRuS4_relaxed.cif,-1.134119,K2RbRuS4,3.0,2.0
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InvDesFlow-AL-DPO,K4HgPb3S4_relaxed.cif,0.99813735,-0.0449834943750043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4HgPb3S4_relaxed.cif,-0.97732246,K4HgPb3S4,2.4166666666666665,0.7592027982620249
InvDesFlow-AL-DPO,K2Rb2FeBr6_relaxed.cif,0.9962449,-1.0312339726626025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Rb2FeBr6_relaxed.cif,-1.5164009,K2Rb2FeBr6,3.272727272727273,2.489647988659846
InvDesFlow-AL-DPO,KRbAuCl_relaxed.cif,-0.0026865564,-0.0049850226516142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRbAuCl_relaxed.cif,-1.346376,KRbAuCl,6.0,0.0
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InvDesFlow-AL-DPO,KHgPH_relaxed.cif,0.9967594,-1.92577666871155,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KHgPH_relaxed.cif,-0.25493383,KHgPH,3.5,2.5
InvDesFlow-AL-DPO,K2Li3(SnBi)2_relaxed.cif,0.5635458,-0.3401850081850726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Li3(SnBi)2_relaxed.cif,-0.41914344,K2Li3(SnBi)2,4.888888888888889,1.852592444503674
InvDesFlow-AL-DPO,K2SbPb_relaxed.cif,0.9975698,-0.1012794885286178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SbPb_relaxed.cif,-0.36324158,K2SbPb,6.5,4.55521678957215
InvDesFlow-AL-DPO,KSrSeBr_relaxed.cif,0.9977646,-0.0233994234824004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KSrSeBr_relaxed.cif,-2.0373785,KSrSeBr,6.0,0.0
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InvDesFlow-AL-DPO,KInCuS2Cl_relaxed.cif,-6.123632e-05,-0.7196241911627324,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KInCuS2Cl_relaxed.cif,-1.1942282,KInCuS2Cl,3.3333333333333335,0.4714045207910317
InvDesFlow-AL-DPO,KRb4Cd5_relaxed.cif,0.996169,-0.0058187801757005,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb4Cd5_relaxed.cif,-0.08295194,KRb4Cd5,4.4,1.3564659966250536
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InvDesFlow-AL-DPO,La(SnPt)2_relaxed.cif,0.00017168373,-0.800668110489877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(SnPt)2_relaxed.cif,-0.8836422,La(SnPt)2,4.8,0.39999999999999997
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InvDesFlow-AL-DPO,K3Ag2Te15_relaxed.cif,0.9980916,-0.0055534776900116,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Ag2Te15_relaxed.cif,-0.46135387,K3Ag2Te15,2.9,1.7578395831246945
InvDesFlow-AL-DPO,La4InAgSe2_relaxed.cif,-0.00032209605,-0.0483271526496719,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4InAgSe2_relaxed.cif,-1.2119182,La4InAgSe2,6.625,1.2183492931011204
InvDesFlow-AL-DPO,K3Co(RhSe3)2_relaxed.cif,0.0076602027,-5.711748693908788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Co(RhSe3)2_relaxed.cif,-0.8699529,K3Co(RhSe3)2,4.5,1.5
InvDesFlow-AL-DPO,KAgH9N_relaxed.cif,0.99866164,-0.0803157567952297,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAgH9N_relaxed.cif,-0.23532663,KAgH9N,1.5833333333333333,1.1149240133549712
InvDesFlow-AL-DPO,K2ScCoH6_relaxed.cif,0.9988786,-0.0499679784886039,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2ScCoH6_relaxed.cif,-0.4634406,K2ScCoH6,2.3,1.8466185312619385
InvDesFlow-AL-DPO,KTl2(CdSn)2_relaxed.cif,0.0012171604,-0.1166287195555518,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTl2(CdSn)2_relaxed.cif,-0.09718711,KTl2(CdSn)2,6.571428571428571,4.304719763805532
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InvDesFlow-AL-DPO,K2DyAgBr6_relaxed.cif,0.9999554,-0.0198449621411523,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2DyAgBr6_relaxed.cif,-1.8382185,K2DyAgBr6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,La3PrYHoTm_relaxed.cif,-0.00040619448,-0.0928977159020673,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3PrYHoTm_relaxed.cif,0.026992306,La3PrYHoTm,12.0,0.0
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InvDesFlow-AL-DPO,KCa2N7_relaxed.cif,0.9983988,-0.1647368973649571,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCa2N7_relaxed.cif,-0.65153325,KCa2N7,1.85,1.5580436450882882
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InvDesFlow-AL-DPO,KZnBr3_relaxed.cif,0.9981216,-0.1146685693178211,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KZnBr3_relaxed.cif,-1.5012853,KZnBr3,2.6,1.624807680927192
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InvDesFlow-AL-DPO,K3H2Cl3_relaxed.cif,1.0011594,-0.0556295895706894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3H2Cl3_relaxed.cif,-1.6297108,K3H2Cl3,5.5,2.8722813232690143
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InvDesFlow-AL-DPO,K2LuHF6_relaxed.cif,1.0008861,-0.4784362094320321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LuHF6_relaxed.cif,-3.4173512,K2LuHF6,2.2,1.7204650534085255
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InvDesFlow-AL-DPO,K4SrTi2BiSe8_relaxed.cif,0.9981235,-0.0231079680715213,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4SrTi2BiSe8_relaxed.cif,-1.3717079,K4SrTi2BiSe8,2.875,1.964529205687714
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InvDesFlow-AL-DPO,K4MgSnBr9_relaxed.cif,0.99759376,-0.0926423205230649,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4MgSnBr9_relaxed.cif,-1.7844231,K4MgSnBr9,2.6666666666666665,2.086996778999804
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InvDesFlow-AL-DPO,KZn2H3_relaxed.cif,0.9994314,-4.330440391815612e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KZn2H3_relaxed.cif,-0.18535548,KZn2H3,2.6666666666666665,1.5986105077709065
InvDesFlow-AL-DPO,K2Na3Sb_relaxed.cif,-0.003305193,-1.5926134951451891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Na3Sb_relaxed.cif,-0.29204547,K2Na3Sb,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,La4AsPtBr2_relaxed.cif,5.4795295e-05,-7.999052753683979e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4AsPtBr2_relaxed.cif,-1.6137373,La4AsPtBr2,4.5,1.5
InvDesFlow-AL-DPO,K2Sn6Pd_relaxed.cif,0.009372979,-6.209464598083122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Sn6Pd_relaxed.cif,-0.29442126,K2Sn6Pd,5.111111111111111,3.281071791162978
InvDesFlow-AL-DPO,KIn(HgCl4)2_relaxed.cif,1.0010928,-0.5092158568681758,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KIn(HgCl4)2_relaxed.cif,-1.421272,KIn(HgCl4)2,1.8333333333333333,1.51840559652405
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InvDesFlow-AL-DPO,La2IrRh_relaxed.cif,-0.0011502169,-0.805975699396397,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2IrRh_relaxed.cif,-0.7087318,La2IrRh,8.0,1.4142135623730951
InvDesFlow-AL-DPO,La2HgO4_relaxed.cif,0.99975574,-0.855763366784804,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2HgO4_relaxed.cif,-2.9963114,La2HgO4,2.857142857142857,1.3552618543578767
InvDesFlow-AL-DPO,K3Tm3InSe8_relaxed.cif,1.0001141,-1.1193226461272069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Tm3InSe8_relaxed.cif,-1.6863236,K3Tm3InSe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,KSrPb_relaxed.cif,0.0015587285,-5.411869667514002e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KSrPb_relaxed.cif,-0.44458845,KSrPb,3.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,KZnAgAu_relaxed.cif,-0.00013729185,-0.0028576914873887,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KZnAgAu_relaxed.cif,-0.20437905,KZnAgAu,5.0,1.7320508075688772
InvDesFlow-AL-DPO,KCaSe_relaxed.cif,0.9984151,-0.4186801435667024,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCaSe_relaxed.cif,-1.3476344,KCaSe,3.0,1.4142135623730951
InvDesFlow-AL-DPO,K2SbCl5_relaxed.cif,1.0026544,-0.202099349466972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SbCl5_relaxed.cif,-1.8433603,K2SbCl5,2.6875,2.1999644883497553
InvDesFlow-AL-DPO,K5Bi_relaxed.cif,-0.0029865652,-0.6219620931285351,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K5Bi_relaxed.cif,-0.18623833,K5Bi,4.583333333333333,2.3614378858841256
InvDesFlow-AL-DPO,InSn6Pb_relaxed.cif,-0.00021212175,-6.385133538454047e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSn6Pb_relaxed.cif,-0.0013665408,InSn6Pb,9.0,1.5
InvDesFlow-AL-DPO,La2GaPd_relaxed.cif,-0.00025159493,-0.0292511924212761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2GaPd_relaxed.cif,-0.73170006,La2GaPd,4.75,1.920286436967152
InvDesFlow-AL-DPO,KLi2Cd_relaxed.cif,0.002057515,-1.8692280764260965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi2Cd_relaxed.cif,-0.10791415,KLi2Cd,6.5,0.8660254037844386
InvDesFlow-AL-DPO,K2LiAu_relaxed.cif,-0.0025755093,-9.247289499214104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LiAu_relaxed.cif,-0.3249228,K2LiAu,4.5,1.5
InvDesFlow-AL-DPO,K2RbMnH7_relaxed.cif,0.9984379,-2.825404780579192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2RbMnH7_relaxed.cif,-0.28021634,K2RbMnH7,2.4545454545454546,2.147456692912312
InvDesFlow-AL-DPO,K2NaCdSe2_relaxed.cif,0.9975711,-0.5392620832906937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2NaCdSe2_relaxed.cif,-1.080877,K2NaCdSe2,5.166666666666667,2.6404965862924765
InvDesFlow-AL-DPO,K2LiTlBi2_relaxed.cif,0.99782455,-7.933646784858217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LiTlBi2_relaxed.cif,-0.4314286,K2LiTlBi2,5.666666666666667,2.357022603955158
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InvDesFlow-AL-DPO,K5(HgBr4)3_relaxed.cif,0.9977648,-0.1777997049122834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K5(HgBr4)3_relaxed.cif,-1.4517431,K5(HgBr4)3,2.45,1.5960889699512368
InvDesFlow-AL-DPO,K3Zr(GaO4)2_relaxed.cif,1.0001034,-1.8939355305507369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Zr(GaO4)2_relaxed.cif,-2.3714857,K3Zr(GaO4)2,3.0,2.6726124191242437
InvDesFlow-AL-DPO,K6ZnF8_relaxed.cif,0.9980073,-0.0133958480806352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K6ZnF8_relaxed.cif,-2.9267058,K6ZnF8,4.0,2.449489742783178
InvDesFlow-AL-DPO,KRb2TlI4_relaxed.cif,0.99852693,-0.2951569375871167,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb2TlI4_relaxed.cif,-1.4989312,KRb2TlI4,6.0,0.0
InvDesFlow-AL-DPO,K4HF7_relaxed.cif,0.9995408,-0.1239282760342649,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4HF7_relaxed.cif,-2.4388947,K4HF7,3.1666666666666665,3.0230595245361758
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InvDesFlow-AL-DPO,La4BiH9_relaxed.cif,0.0006833859,-0.5074273146590464,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4BiH9_relaxed.cif,-0.76180625,La4BiH9,4.285714285714286,1.665986255670086
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InvDesFlow-AL-DPO,La4AlGa_relaxed.cif,0.00020219386,-0.0604645369545475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4AlGa_relaxed.cif,-0.29567504,La4AlGa,4.666666666666667,1.8856180831641267
InvDesFlow-AL-DPO,La3(YPd)2_relaxed.cif,-4.595518e-05,-7.239992722349921e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3(YPd)2_relaxed.cif,-0.4865923,La3(YPd)2,3.7142857142857144,1.5779087167410373
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InvDesFlow-AL-DPO,K2Fe2Ni_relaxed.cif,1.0028706,-1.1300409663413729,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Fe2Ni_relaxed.cif,1.1560922,K2Fe2Ni,4.0,0.8944271909999159
InvDesFlow-AL-DPO,La3Dy5_relaxed.cif,-0.000656873,-0.2242321384309617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3Dy5_relaxed.cif,0.02598688,La3Dy5,11.875,0.33071891388307384
InvDesFlow-AL-DPO,KHgSb2_relaxed.cif,0.0006464124,-2.27264121113518,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KHgSb2_relaxed.cif,-0.27443105,KHgSb2,6.0,4.0
InvDesFlow-AL-DPO,KMnTlHgBr8_relaxed.cif,0.9976615,-0.1175948072982844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KMnTlHgBr8_relaxed.cif,-1.2327182,KMnTlHgBr8,2.5833333333333335,2.059867849051379
InvDesFlow-AL-DPO,KRb2NaLi4I12_relaxed.cif,0.9976574,-0.0286131508495076,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb2NaLi4I12_relaxed.cif,-1.2121013,KRb2NaLi4I12,3.1,1.6401219466856727
InvDesFlow-AL-DPO,K2CeCrO4_relaxed.cif,0.9980134,-0.9029252061492634,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2CeCrO4_relaxed.cif,-2.5232568,K2CeCrO4,3.25,1.3919410907075054
InvDesFlow-AL-DPO,K2VF6_relaxed.cif,0.9986378,-1.802497874371171,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2VF6_relaxed.cif,-3.1650913,K2VF6,4.0,4.546060565661952
InvDesFlow-AL-DPO,K2TlCl3_relaxed.cif,1.0011966,-0.2914654297046454,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2TlCl3_relaxed.cif,-2.0020912,K2TlCl3,6.0,0.0
InvDesFlow-AL-DPO,K2NiAgCl6_relaxed.cif,0.0016013533,-1.413202994502602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2NiAgCl6_relaxed.cif,-1.4904058,K2NiAgCl6,3.6,3.32264954516723
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InvDesFlow-AL-DPO,K11CdP3O_relaxed.cif,0.9966295,-0.0063634937523049,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K11CdP3O_relaxed.cif,-0.4392441,K11CdP3O,2.5,2.1213203435596424
InvDesFlow-AL-DPO,KTe2As2Br13_relaxed.cif,0.99873745,-0.1195279021713623,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTe2As2Br13_relaxed.cif,-0.9040953,KTe2As2Br13,1.5,0.8333333333333334
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InvDesFlow-AL-DPO,La3GaB2Rh9_relaxed.cif,-0.0011607409,-1.8069088054236242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3GaB2Rh9_relaxed.cif,-0.75689375,La3GaB2Rh9,4.0,3.5777087639996634
InvDesFlow-AL-DPO,K6RbAu2_relaxed.cif,-0.0017699748,-6.217593725003789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K6RbAu2_relaxed.cif,-0.26775354,K6RbAu2,3.611111111111111,2.4975296436654473
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InvDesFlow-AL-DPO,K2RbCoHgBr7_relaxed.cif,0.99635696,-0.6299937918970074,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2RbCoHgBr7_relaxed.cif,-1.3592653,K2RbCoHgBr7,2.9166666666666665,2.6286350492645845
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InvDesFlow-AL-DPO,K3Mg3Se4_relaxed.cif,0.998703,-0.2513467561350007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Mg3Se4_relaxed.cif,-1.3703752,K3Mg3Se4,3.4,1.6852299546352716
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InvDesFlow-AL-DPO,K9NaHg2_relaxed.cif,-0.0033385716,-0.0070535301756605,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K9NaHg2_relaxed.cif,-0.12078108,K9NaHg2,4.416666666666667,2.9849157814287195
InvDesFlow-AL-DPO,KRb5Cd2_relaxed.cif,-0.0027092062,-0.0343635118470945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb5Cd2_relaxed.cif,0.0018409193,KRb5Cd2,2.25,0.82915619758885
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InvDesFlow-AL-DPO,K2SnAu3_relaxed.cif,4.688278e-05,-1.0922350783201913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SnAu3_relaxed.cif,-0.37020743,K2SnAu3,5.666666666666667,3.815174380753199
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InvDesFlow-AL-DPO,K2LiCuBr6_relaxed.cif,0.99928176,-0.1430221412770739,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LiCuBr6_relaxed.cif,-1.4125283,K2LiCuBr6,3.2,2.891366458960192
InvDesFlow-AL-DPO,K3Ce2HoS6_relaxed.cif,0.9995451,-9.619796836253409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Ce2HoS6_relaxed.cif,-2.117279,K3Ce2HoS6,4.5,1.5
InvDesFlow-AL-DPO,KAl2Ag4Pb_relaxed.cif,0.0013079308,-7.740741121068954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAl2Ag4Pb_relaxed.cif,-0.11876501,KAl2Ag4Pb,6.375,2.2878756522153907
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InvDesFlow-AL-DPO,K2GdSbO6_relaxed.cif,1.0041629,-1.330755295030771e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2GdSbO6_relaxed.cif,-2.3231878,K2GdSbO6,4.2,4.354308211415448
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InvDesFlow-AL-DPO,K(MgHg)2_relaxed.cif,0.0008931458,-7.996052598009897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(MgHg)2_relaxed.cif,-0.24454615,K(MgHg)2,5.2,1.469693845669907
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InvDesFlow-AL-DPO,K12Na2Bi3Au_relaxed.cif,0.4149815,-0.0343588865451925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K12Na2Bi3Au_relaxed.cif,-0.33414024,K12Na2Bi3Au,2.6666666666666665,1.632993161855452
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InvDesFlow-AL-DPO,K(CdPt)2_relaxed.cif,-0.0015748963,-3.4501167607997744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(CdPt)2_relaxed.cif,-0.28998294,K(CdPt)2,5.2,0.9797958971132712
InvDesFlow-AL-DPO,KFeCuF6_relaxed.cif,0.9991851,-0.127996341694874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KFeCuF6_relaxed.cif,-2.511828,KFeCuF6,2.888888888888889,1.852592444503674
InvDesFlow-AL-DPO,K2Rb3TlCd_relaxed.cif,-0.002615884,-0.0563488460917015,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Rb3TlCd_relaxed.cif,-0.10436198,K2Rb3TlCd,7.285714285714286,3.534090536243709
InvDesFlow-AL-DPO,KNaTlSnHg_relaxed.cif,0.00078577176,-0.2403689664029964,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaTlSnHg_relaxed.cif,-0.2469447,KNaTlSnHg,6.0,3.03315017762062
InvDesFlow-AL-DPO,InSnBi2As_relaxed.cif,0.0005492121,-0.0680787728169802,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSnBi2As_relaxed.cif,-0.004466459,InSnBi2As,5.2,1.9390719429665317
InvDesFlow-AL-DPO,KHg7Pb2_relaxed.cif,-0.0013731793,-0.2940878144919741,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KHg7Pb2_relaxed.cif,-0.14634441,KHg7Pb2,7.3,1.7916472867168918
InvDesFlow-AL-DPO,K2Li2ErS4_relaxed.cif,0.9997301,-1.3803851719224178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Li2ErS4_relaxed.cif,-1.7869623,K2Li2ErS4,4.666666666666667,3.197221015541813
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InvDesFlow-AL-DPO,KCdAg_relaxed.cif,-0.0015822314,-6.573879569847671e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCdAg_relaxed.cif,-0.1167275,KCdAg,5.666666666666667,2.357022603955158
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InvDesFlow-AL-DPO,K17Rb3_relaxed.cif,-0.004758291,-6.865995794764092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K17Rb3_relaxed.cif,-0.014850721,K17Rb3,12.0,0.0
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InvDesFlow-AL-DPO,La(HoSi)2_relaxed.cif,-0.00077953935,-0.2826994353827828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(HoSi)2_relaxed.cif,-0.67136323,La(HoSi)2,4.0,1.8973665961010275
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InvDesFlow-AL-DPO,K4Na2SrTlF10_relaxed.cif,1.000019,-2.479062660443937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Na2SrTlF10_relaxed.cif,-3.0968652,K4Na2SrTlF10,3.4444444444444446,1.3833221775543034
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InvDesFlow-AL-DPO,K2TmBr6_relaxed.cif,0.9986719,-0.1145093378307034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2TmBr6_relaxed.cif,-2.1306782,K2TmBr6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,KLaMo2O7_relaxed.cif,0.99931204,-0.7313534437535603,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLaMo2O7_relaxed.cif,-2.4302745,KLaMo2O7,1.7272727272727273,0.8624393618641034
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InvDesFlow-AL-DPO,K2NiAgHg6_relaxed.cif,0.99598575,-6.671110722644732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2NiAgHg6_relaxed.cif,-0.1221762,K2NiAgHg6,4.8,3.919183588453085
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InvDesFlow-AL-DPO,KAg3S2_relaxed.cif,0.9993379,-0.0305188406969836,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAg3S2_relaxed.cif,-0.5230648,KAg3S2,2.5833333333333335,0.759202798262025
InvDesFlow-AL-DPO,KNaHg2F4_relaxed.cif,0.9993175,-0.1440829399441223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaHg2F4_relaxed.cif,-2.155329,KNaHg2F4,2.0,1.224744871391589
InvDesFlow-AL-DPO,K3CdF6_relaxed.cif,1.0005523,-1.6015921729663865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3CdF6_relaxed.cif,-2.7031093,K3CdF6,2.8,2.227105745132009
InvDesFlow-AL-DPO,K3Ho3BiTe8_relaxed.cif,0.99831367,-5.0334524605610506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Ho3BiTe8_relaxed.cif,-1.3009613,K3Ho3BiTe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,KRbLi2H3O2F5_relaxed.cif,0.99981177,-0.4189443100686381,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRbLi2H3O2F5_relaxed.cif,-2.2717376,KRbLi2H3O2F5,2.357142857142857,2.1249249686633593
InvDesFlow-AL-DPO,La2NdY_relaxed.cif,-0.0002584681,-0.1994169805559131,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2NdY_relaxed.cif,0.021183476,La2NdY,12.0,0.0
InvDesFlow-AL-DPO,La2YMg_relaxed.cif,-0.0014999136,-0.3665260423417882,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2YMg_relaxed.cif,-0.005910769,La2YMg,12.0,0.0
InvDesFlow-AL-DPO,KLi2Bi_relaxed.cif,0.9968817,-1.958937135490606,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi2Bi_relaxed.cif,-0.41989675,KLi2Bi,6.0,5.431390245600108
InvDesFlow-AL-DPO,La3Al9Zn2_relaxed.cif,0.0003255345,-7.606367583568998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3Al9Zn2_relaxed.cif,-0.42121074,La3Al9Zn2,7.142857142857143,2.641891715558133
InvDesFlow-AL-DPO,K5Hg3F10_relaxed.cif,0.99866235,-4.072703283644981,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K5Hg3F10_relaxed.cif,-2.4095728,K5Hg3F10,2.888888888888889,1.6960375024970828
InvDesFlow-AL-DPO,K2PrHfS4_relaxed.cif,0.999581,-8.719490016651286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2PrHfS4_relaxed.cif,-1.9854901,K2PrHfS4,4.5,1.5
InvDesFlow-AL-DPO,La2Sn2Pd_relaxed.cif,0.0003636591,-6.667793429580437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Sn2Pd_relaxed.cif,-0.8807833,La2Sn2Pd,5.2,3.655133376499413
InvDesFlow-AL-DPO,K2NaHg9_relaxed.cif,-0.0019081533,-0.0167975628297783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2NaHg9_relaxed.cif,-0.20799753,K2NaHg9,6.083333333333333,1.552328000849763
InvDesFlow-AL-DPO,K3Nd3SbTe8_relaxed.cif,0.999166,-0.0242102201424817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Nd3SbTe8_relaxed.cif,-1.302275,K3Nd3SbTe8,4.2,1.6411378166788229
InvDesFlow-AL-DPO,K3SbCl6_relaxed.cif,1.0017732,-0.1198186570358891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3SbCl6_relaxed.cif,-1.9059032,K3SbCl6,3.6,2.2
InvDesFlow-AL-DPO,KNaSnCl4_relaxed.cif,1.0010806,-1.3611196545928832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaSnCl4_relaxed.cif,-1.894394,KNaSnCl4,4.285714285714286,1.5779087167410373
InvDesFlow-AL-DPO,La2ZrFe9_relaxed.cif,-0.0005299561,-9.292023686460125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2ZrFe9_relaxed.cif,0.0076971203,La2ZrFe9,8.5,3.5
InvDesFlow-AL-DPO,K4Nd3SbS8_relaxed.cif,0.9994267,-7.713617479219437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Nd3SbS8_relaxed.cif,-1.8035706,K4Nd3SbS8,4.5,1.5
InvDesFlow-AL-DPO,K2SnHg2F4_relaxed.cif,1.0292645,-0.1282604784718438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SnHg2F4_relaxed.cif,-2.147228,K2SnHg2F4,2.6666666666666665,1.5634719199411433
InvDesFlow-AL-DPO,La4(GaHg)3_relaxed.cif,-0.0016068518,-0.2464600153646387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4(GaHg)3_relaxed.cif,-0.5799224,La4(GaHg)3,5.2,2.227105745132009
InvDesFlow-AL-DPO,La2In3Au_relaxed.cif,0.00047350675,-0.294674739244304,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2In3Au_relaxed.cif,-0.6408383,La2In3Au,6.0,3.605551275463989
InvDesFlow-AL-DPO,K4TlTe4Pb3_relaxed.cif,0.99661887,-9.536759188342444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4TlTe4Pb3_relaxed.cif,-0.79551256,K4TlTe4Pb3,5.833333333333333,0.8975274678557508
InvDesFlow-AL-DPO,K2Li2HoF8_relaxed.cif,1.0004182,-0.7095113823187157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Li2HoF8_relaxed.cif,-3.4176245,K2Li2HoF8,2.5384615384615383,1.7371676600978794
InvDesFlow-AL-DPO,K2Br3_relaxed.cif,0.998708,-3.33582750383269,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Br3_relaxed.cif,-1.6052852,K2Br3,3.6,0.8
InvDesFlow-AL-DPO,K2LaMgBr6_relaxed.cif,0.9970951,-5.346474186901663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LaMgBr6_relaxed.cif,-1.8476044,K2LaMgBr6,3.4,2.1540659228538015
InvDesFlow-AL-DPO,K3Hf(AsS3)2_relaxed.cif,0.9996772,-0.1668165541490597,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Hf(AsS3)2_relaxed.cif,-1.2870276,K3Hf(AsS3)2,2.1666666666666665,1.5723301886761005
InvDesFlow-AL-DPO,K3SbF8_relaxed.cif,1.0016844,-0.8699956244196076,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3SbF8_relaxed.cif,-2.941031,K3SbF8,2.4166666666666665,1.6051133570215186
InvDesFlow-AL-DPO,K3InH6_relaxed.cif,0.9985218,-1.364870041009083,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3InH6_relaxed.cif,-0.27973697,K3InH6,2.6,2.0591260281974
InvDesFlow-AL-DPO,KCu3F14_relaxed.cif,0.0012399405,-0.2057005486504784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCu3F14_relaxed.cif,-1.5376962,KCu3F14,2.0555555555555554,1.3933262448871615
InvDesFlow-AL-DPO,La(SiPd2)2_relaxed.cif,1.1101365e-05,-7.205060249377256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(SiPd2)2_relaxed.cif,-0.85601246,La(SiPd2)2,5.142857142857143,2.0303814862216996
InvDesFlow-AL-DPO,La2TbY3Tm2_relaxed.cif,-0.00037169456,-0.3353789146046204,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2TbY3Tm2_relaxed.cif,0.016834557,La2TbY3Tm2,12.0,0.0
InvDesFlow-AL-DPO,La2Ni2Sn_relaxed.cif,6.7181885e-05,-7.102861249400068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Ni2Sn_relaxed.cif,-0.57388467,La2Ni2Sn,4.0,1.6733200530681511
InvDesFlow-AL-DPO,K2SrBr4_relaxed.cif,0.999658,-0.1039625882504592,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SrBr4_relaxed.cif,-2.2193265,K2SrBr4,3.4285714285714284,1.6781914463529615
InvDesFlow-AL-DPO,La2Tb6Ho_relaxed.cif,9.1109425e-05,-0.0501467098253135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Tb6Ho_relaxed.cif,0.021316916,La2Tb6Ho,12.0,0.0
InvDesFlow-AL-DPO,KB2(OF3)2_relaxed.cif,1.0007107,-0.2854558765563109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KB2(OF3)2_relaxed.cif,-2.6808634,KB2(OF3)2,2.0,1.7056057308448835
InvDesFlow-AL-DPO,K3CuAu3Br13_relaxed.cif,0.9986974,-0.0319906099781161,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3CuAu3Br13_relaxed.cif,-1.0030029,K3CuAu3Br13,2.55,1.9615045245933032
InvDesFlow-AL-DPO,K7NaHg_relaxed.cif,-0.0025658272,-0.0060113870599339,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K7NaHg_relaxed.cif,-0.05003585,K7NaHg,3.2222222222222223,2.1487866228681907
InvDesFlow-AL-DPO,KBaBrCl_relaxed.cif,0.9993986,-0.0190970023654467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KBaBrCl_relaxed.cif,-2.1849802,KBaBrCl,6.0,0.0
InvDesFlow-AL-DPO,K3Li2SbCl8_relaxed.cif,1.0011663,-0.1191840456044756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Li2SbCl8_relaxed.cif,-1.949188,K3Li2SbCl8,2.642857142857143,1.8364228760260628
InvDesFlow-AL-DPO,K2NaFeF6_relaxed.cif,1.0011075,-0.7103271540930136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2NaFeF6_relaxed.cif,-3.0115626,K2NaFeF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,K4Mn(MoO4)2_relaxed.cif,0.99891925,-0.1143130816090302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Mn(MoO4)2_relaxed.cif,-2.0425146,K4Mn(MoO4)2,2.8,1.4696938456699067
InvDesFlow-AL-DPO,K2MnZnS4_relaxed.cif,0.9988086,-0.2436111640719702,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2MnZnS4_relaxed.cif,-1.183977,K2MnZnS4,4.0,2.449489742783178
InvDesFlow-AL-DPO,KAg(H2O)4_relaxed.cif,1.0006058,-0.2496683665299187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAg(H2O)4_relaxed.cif,-1.1844112,KAg(H2O)4,1.7142857142857142,1.3324827218698305
InvDesFlow-AL-DPO,K3Sm3BiS8_relaxed.cif,0.9995836,-6.404783188174634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Sm3BiS8_relaxed.cif,-1.8312824,K3Sm3BiS8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,K3Rb4As5_relaxed.cif,-0.0025084913,-0.0746069470057709,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Rb4As5_relaxed.cif,-0.48703158,K3Rb4As5,4.166666666666667,2.3392781412696997
InvDesFlow-AL-DPO,KTi3TlF15_relaxed.cif,1.0008787,-5.154066491064748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTi3TlF15_relaxed.cif,-3.4812057,KTi3TlF15,2.15,1.7399712641305316
InvDesFlow-AL-DPO,KCa3Cl8_relaxed.cif,1.00093,-0.0127678898217154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCa3Cl8_relaxed.cif,-2.6263647,KCa3Cl8,3.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,K2PrNdO4_relaxed.cif,0.9964384,-1.610281517982813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2PrNdO4_relaxed.cif,-2.9664326,K2PrNdO4,4.5,1.5
InvDesFlow-AL-DPO,La2PrErTl2_relaxed.cif,-0.00022471324,-0.0109631927051723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2PrErTl2_relaxed.cif,-0.31765807,La2PrErTl2,7.5,1.2583057392117916
InvDesFlow-AL-DPO,La10TbNd5Si3_relaxed.cif,0.00023285672,-0.0260200938078288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La10TbNd5Si3_relaxed.cif,-0.22065775,La10TbNd5Si3,4.2105263157894735,1.9888888029148617
InvDesFlow-AL-DPO,Ir2AuS5_relaxed.cif,1.0002841,-1.4277011976430076,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/Ir2AuS5_relaxed.cif,-0.63390225,Ir2AuS5,4.0,1.224744871391589
InvDesFlow-AL-DPO,K3Rb3MgBr8_relaxed.cif,0.99521744,-1.1060788620878208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Rb3MgBr8_relaxed.cif,-1.9729158,K3Rb3MgBr8,4.0,2.449489742783178
InvDesFlow-AL-DPO,KHfRhSe3_relaxed.cif,0.99356985,-1.2768131481528188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KHfRhSe3_relaxed.cif,-1.4087052,KHfRhSe3,4.0,1.5275252316519468
InvDesFlow-AL-DPO,K3RbTl2_relaxed.cif,-0.00089114904,-0.0093122134918718,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3RbTl2_relaxed.cif,-0.095825896,K3RbTl2,3.0,0.816496580927726
InvDesFlow-AL-DPO,K2LiMnF6_relaxed.cif,0.9983667,-2.067749089611e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LiMnF6_relaxed.cif,-3.0352716,K2LiMnF6,4.2,4.190465367951393
InvDesFlow-AL-DPO,K2Zn6AgIr_relaxed.cif,-0.0006349236,-0.1551221051131462,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Zn6AgIr_relaxed.cif,-0.18058805,K2Zn6AgIr,5.6,5.425863986500215
InvDesFlow-AL-DPO,K(SnI2)5_relaxed.cif,1.000062,-0.2693274296350255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(SnI2)5_relaxed.cif,-0.67470074,K(SnI2)5,2.5625,1.3678792892649556
InvDesFlow-AL-DPO,La3Ce2(Pr6Bi)2_relaxed.cif,-0.00091587007,-0.0209106838431479,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3Ce2(Pr6Bi)2_relaxed.cif,-0.17957018,La3Ce2(Pr6Bi)2,8.947368421052632,3.203184011516408
InvDesFlow-AL-DPO,K2AuI6_relaxed.cif,0.9974264,-0.3917206331671365,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2AuI6_relaxed.cif,-0.7229477,K2AuI6,2.0,1.4142135623730951
InvDesFlow-AL-DPO,La3BiIr_relaxed.cif,-0.00055615604,-0.0449297715158921,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3BiIr_relaxed.cif,-0.8121489,La3BiIr,3.9,1.9209372712298547
InvDesFlow-AL-DPO,KFe3As4_relaxed.cif,0.0006101653,-1.1443973231947202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KFe3As4_relaxed.cif,-0.23240036,KFe3As4,5.25,2.222048604328897
InvDesFlow-AL-DPO,K2LiPdBr6_relaxed.cif,0.9712541,-0.2636717434876477,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LiPdBr6_relaxed.cif,-1.2834805,K2LiPdBr6,3.8,2.227105745132009
InvDesFlow-AL-DPO,KAsIrAu_relaxed.cif,-0.0008261539,-6.416957449689094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAsIrAu_relaxed.cif,-0.39719498,KAsIrAu,5.0,1.7320508075688772
InvDesFlow-AL-DPO,KH11O4_relaxed.cif,0.9992037,-0.6004345836341167,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KH11O4_relaxed.cif,-1.0894114,KH11O4,1.6875,1.4456291882775472
InvDesFlow-AL-DPO,KH4O_relaxed.cif,0.9997977,-0.6410783818635848,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KH4O_relaxed.cif,-0.8490212,KH4O,2.4166666666666665,2.3964673074247345
InvDesFlow-AL-DPO,KErCdTe3_relaxed.cif,0.9993639,-0.1663159365771748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KErCdTe3_relaxed.cif,-1.1469356,KErCdTe3,3.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,K6Rb3O2_relaxed.cif,-0.002736047,-0.1129068518858162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K6Rb3O2_relaxed.cif,-0.5897737,K6Rb3O2,2.1818181818181817,1.8982375470746453
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InvDesFlow-AL-DPO,K2FeSe4_relaxed.cif,0.9966798,-0.1149154521193454,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2FeSe4_relaxed.cif,-0.7179495,K2FeSe4,2.7142857142857144,1.385051387833237
InvDesFlow-AL-DPO,K3Ga8Au3_relaxed.cif,-0.0022538044,-5.39945539959904e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Ga8Au3_relaxed.cif,-0.27747583,K3Ga8Au3,6.0,3.251373336211726
InvDesFlow-AL-DPO,La(NdIn)2_relaxed.cif,0.00058436394,-6.616688140701756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(NdIn)2_relaxed.cif,-0.38129705,La(NdIn)2,4.8,3.1240998703626617
InvDesFlow-AL-DPO,K2YWO6_relaxed.cif,0.0014012344,-2.089491416643044e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2YWO6_relaxed.cif,-2.6601946,K2YWO6,4.2,4.354308211415448
InvDesFlow-AL-DPO,La2MgPd2_relaxed.cif,-0.00026945397,-8.326882736856698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2MgPd2_relaxed.cif,-0.7223464,La2MgPd2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,K4Nb2Fe2S7_relaxed.cif,0.9984267,-0.1096433946448986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Nb2Fe2S7_relaxed.cif,-1.3003712,K4Nb2Fe2S7,3.2666666666666666,1.3888444437333105
InvDesFlow-AL-DPO,K2SmBiTe4_relaxed.cif,0.9961182,-2.4872302031226243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SmBiTe4_relaxed.cif,-1.1462567,K2SmBiTe4,4.5,1.5
InvDesFlow-AL-DPO,K2RbH6RuPt_relaxed.cif,0.99714005,-0.1556282955932095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2RbH6RuPt_relaxed.cif,-0.25433874,K2RbH6RuPt,3.090909090909091,1.729663417312768
InvDesFlow-AL-DPO,KAgI3_relaxed.cif,0.9981929,-0.03890241537622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAgI3_relaxed.cif,-0.811895,KAgI3,2.9,2.118962010041709
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InvDesFlow-AL-DPO,KCd5Hg_relaxed.cif,-0.0022380762,-6.369519153896736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCd5Hg_relaxed.cif,-0.11164208,KCd5Hg,6.571428571428571,2.025349554108261
InvDesFlow-AL-DPO,KTi2CdRh_relaxed.cif,-0.00018388778,-1.2202854897617936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTi2CdRh_relaxed.cif,-0.08228393,KTi2CdRh,4.8,4.66476151587624
InvDesFlow-AL-DPO,K2Hg3BiSbAu3_relaxed.cif,-0.00024067238,-0.0720281721035332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Hg3BiSbAu3_relaxed.cif,-0.27441728,K2Hg3BiSbAu3,5.8,3.5156791662493894
InvDesFlow-AL-DPO,InSn(PtRh)2_relaxed.cif,0.00021741912,-0.0050835435114286,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/InSn(PtRh)2_relaxed.cif,-0.37105447,InSn(PtRh)2,10.666666666666666,0.9428090415820634
InvDesFlow-AL-DPO,La2Pr3Dy4_relaxed.cif,-0.0008072853,-0.3278585802721404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Pr3Dy4_relaxed.cif,0.025249198,La2Pr3Dy4,12.0,0.0
InvDesFlow-AL-DPO,KAlZn2_relaxed.cif,-0.0017757453,-1.3238691417212327,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAlZn2_relaxed.cif,-0.07589816,KAlZn2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,K6Na3Ag2HgTe2_relaxed.cif,0.99730194,-5.853015263994412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K6Na3Ag2HgTe2_relaxed.cif,-0.51302314,K6Na3Ag2HgTe2,3.4285714285714284,1.5452362609131383
InvDesFlow-AL-DPO,K3Te2O7_relaxed.cif,0.999287,-0.7037799001841131,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Te2O7_relaxed.cif,-1.7901134,K3Te2O7,2.4166666666666665,1.8008485654145256
InvDesFlow-AL-DPO,K3CrF6_relaxed.cif,1.0003053,-0.7138485765089041,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3CrF6_relaxed.cif,-3.140102,K3CrF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,KNa2TlH_relaxed.cif,0.995571,-0.906466622311632,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNa2TlH_relaxed.cif,-0.15597056,KNa2TlH,4.8,3.919183588453085
InvDesFlow-AL-DPO,La3SmCo_relaxed.cif,-0.0010673217,-0.1953513772914524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3SmCo_relaxed.cif,-0.09649429,La3SmCo,1.2,0.4
InvDesFlow-AL-DPO,K(SnI2)3_relaxed.cif,0.9995941,-0.0174147315117408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(SnI2)3_relaxed.cif,-0.7417419,K(SnI2)3,4.4,1.42828568570857
InvDesFlow-AL-DPO,K6Rb2NaO_relaxed.cif,-0.0018987656,-0.3041137775130559,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K6Rb2NaO_relaxed.cif,-0.3609723,K6Rb2NaO,4.8,4.935585071701226
InvDesFlow-AL-DPO,K2Tl4Hg5_relaxed.cif,-0.0003400594,-0.1609160155711903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Tl4Hg5_relaxed.cif,-0.15173146,K2Tl4Hg5,5.181818181818182,1.2662171161076472
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InvDesFlow-AL-DPO,K2Bi2Ir_relaxed.cif,0.9966179,-0.0501964203891816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Bi2Ir_relaxed.cif,-0.16161458,K2Bi2Ir,2.0,1.0954451150103321
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InvDesFlow-AL-DPO,K3Be2AgH8_relaxed.cif,0.009433914,-2.8148134946221828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Be2AgH8_relaxed.cif,-0.21743038,K3Be2AgH8,3.142857142857143,3.0672729362262694
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InvDesFlow-AL-DPO,KSi(Mo2O5)2_relaxed.cif,0.9986645,-0.4403346330940998,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KSi(Mo2O5)2_relaxed.cif,-2.0930364,KSi(Mo2O5)2,2.625,1.6153559979150107
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InvDesFlow-AL-DPO,KV2F6_relaxed.cif,1.0003405,-1.0238213994841292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KV2F6_relaxed.cif,-3.156835,KV2F6,3.111111111111111,1.6629588385661962
InvDesFlow-AL-DPO,KRb2NiGe2_relaxed.cif,0.9958248,-7.951236142807812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb2NiGe2_relaxed.cif,-0.13251038,KRb2NiGe2,3.6666666666666665,1.247219128924647
InvDesFlow-AL-DPO,KRbGa2(AgBr3)2_relaxed.cif,0.9987806,-0.7461337622181046,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRbGa2(AgBr3)2_relaxed.cif,-1.1474886,KRbGa2(AgBr3)2,3.0,1.632993161855452
InvDesFlow-AL-DPO,K2ZrIrO6_relaxed.cif,-0.0023265034,8.741081311980648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2ZrIrO6_relaxed.cif,-2.2403085,K2ZrIrO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,K2LiScCl6_relaxed.cif,0.9998903,-1.135349350504021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2LiScCl6_relaxed.cif,-2.3841763,K2LiScCl6,4.8,3.919183588453085
InvDesFlow-AL-DPO,KAlF6_relaxed.cif,1.0016096,-0.7058907229012027,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAlF6_relaxed.cif,-2.9679132,KAlF6,2.5,2.6457513110645907
InvDesFlow-AL-DPO,K3Ga2Pt3_relaxed.cif,-0.00085986406,-0.1050687438015945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Ga2Pt3_relaxed.cif,-0.39084738,K3Ga2Pt3,3.75,1.3919410907075054
InvDesFlow-AL-DPO,KNaHgBr5_relaxed.cif,0.99776244,-0.0714854355295361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaHgBr5_relaxed.cif,-1.3845122,KNaHgBr5,2.875,1.8328597873268975
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InvDesFlow-AL-DPO,K4Er3SnS8_relaxed.cif,1.0004904,-4.299672969974415,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4Er3SnS8_relaxed.cif,-1.8612567,K4Er3SnS8,4.5,1.5
InvDesFlow-AL-DPO,K2CrF5_relaxed.cif,1.0010941,-2.1244971933871653,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2CrF5_relaxed.cif,-3.1078932,K2CrF5,4.0,3.8078865529319543
InvDesFlow-AL-DPO,K3Nd3InSe8_relaxed.cif,0.99955404,-9.774916820899945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Nd3InSe8_relaxed.cif,-1.6741842,K3Nd3InSe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,K2Co2Cu3Se8_relaxed.cif,0.06630415,-8.46339240369386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Co2Cu3Se8_relaxed.cif,-0.6050712,K2Co2Cu3Se8,4.0,1.3165611772087666
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InvDesFlow-AL-DPO,K2Rb3GaBr6_relaxed.cif,0.99756336,-0.1656199052258455,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2Rb3GaBr6_relaxed.cif,-1.8021872,K2Rb3GaBr6,4.333333333333333,2.094967514996089
InvDesFlow-AL-DPO,K2RbCe2ScS6_relaxed.cif,0.9990593,-6.784183462609139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2RbCe2ScS6_relaxed.cif,-2.0823648,K2RbCe2ScS6,4.5,1.5
InvDesFlow-AL-DPO,K2BiSbS4_relaxed.cif,0.9993837,-1.0518052479455442,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2BiSbS4_relaxed.cif,-1.0527368,K2BiSbS4,3.125,2.0879116360612584
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InvDesFlow-AL-DPO,La2Sn3Rh2_relaxed.cif,0.00013625249,-7.402733046513223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Sn3Rh2_relaxed.cif,-0.8416482,La2Sn3Rh2,3.7142857142857144,2.1189138534559038
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InvDesFlow-AL-DPO,K4HgPAuSe5_relaxed.cif,0.99706566,-0.0498147993653703,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4HgPAuSe5_relaxed.cif,-0.901832,K4HgPAuSe5,3.25,2.203217344400381
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InvDesFlow-AL-DPO,KCd(MoO3)2_relaxed.cif,0.9974904,-1.121388384184563,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCd(MoO3)2_relaxed.cif,-1.9544921,KCd(MoO3)2,2.8,1.4
InvDesFlow-AL-DPO,K(ZrSe2)4_relaxed.cif,0.9988673,-8.704305500773257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(ZrSe2)4_relaxed.cif,-1.6687593,K(ZrSe2)4,4.153846153846154,1.4595127662315595
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InvDesFlow-AL-DPO,La4CuSe8_relaxed.cif,0.0027552657,-8.006669234038169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4CuSe8_relaxed.cif,-1.7315122,La4CuSe8,4.3076923076923075,2.7563804411029107
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InvDesFlow-AL-DPO,KRb2NbF6_relaxed.cif,0.65505683,-0.6628804649818784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb2NbF6_relaxed.cif,-3.0750034,KRb2NbF6,3.0,2.449489742783178
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InvDesFlow-AL-DPO,KLi4I5_relaxed.cif,0.9972241,-0.7203699095651039,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KLi4I5_relaxed.cif,-1.1036893,KLi4I5,4.4,0.4898979485566356
InvDesFlow-AL-DPO,K3Sr3TaS8_relaxed.cif,1.0013295,-0.0395867075153985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Sr3TaS8_relaxed.cif,-1.7657824,K3Sr3TaS8,3.3333333333333335,2.1499353995462798
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InvDesFlow-AL-DPO,K2ZnCdF6_relaxed.cif,0.9990665,-1.0600126569511623,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2ZnCdF6_relaxed.cif,-2.7771637,K2ZnCdF6,3.4,1.7435595774162693
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InvDesFlow-AL-DPO,La4Hg2N_relaxed.cif,-0.0010556355,-6.92992394636465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4Hg2N_relaxed.cif,-0.74053514,La4Hg2N,3.142857142857143,1.9587584572574415
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InvDesFlow-AL-DPO,La(ZrGa)2_relaxed.cif,0.00038720295,-1.3061514076917176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(ZrGa)2_relaxed.cif,-0.5228423,La(ZrGa)2,5.2,3.4292856398964493
InvDesFlow-AL-DPO,K3Co2F7_relaxed.cif,0.21843183,-0.1266218781699624,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Co2F7_relaxed.cif,-2.6986032,K3Co2F7,3.5833333333333335,2.289771944005681
InvDesFlow-AL-DPO,K3Nb4Br13_relaxed.cif,-0.005050525,-0.0608017598409652,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Nb4Br13_relaxed.cif,-1.2305305,K3Nb4Br13,3.25,2.1880356487041066
InvDesFlow-AL-DPO,KTmSe2_relaxed.cif,0.99982834,-5.4298928138374286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTmSe2_relaxed.cif,-1.924579,KTmSe2,4.5,1.5
InvDesFlow-AL-DPO,K(RhS2)2_relaxed.cif,0.0008650273,-0.5657296946879092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(RhS2)2_relaxed.cif,-0.92835915,K(RhS2)2,4.285714285714286,1.4846149779161808
InvDesFlow-AL-DPO,La2GaCu2_relaxed.cif,-5.7823956e-05,-0.8446999111849272,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2GaCu2_relaxed.cif,-0.36837208,La2GaCu2,3.6,2.244994432064365
InvDesFlow-AL-DPO,K2CClO6_relaxed.cif,0.99996877,-0.3694909160712413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2CClO6_relaxed.cif,-1.6255152,K2CClO6,2.6,2.3748684174075834
InvDesFlow-AL-DPO,La2HoAlO_relaxed.cif,0.001129821,-1.1979529020702778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2HoAlO_relaxed.cif,-1.5426997,La2HoAlO,4.8,3.919183588453085
InvDesFlow-AL-DPO,La2HgAu2_relaxed.cif,-0.0003610365,-7.005479287612882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2HgAu2_relaxed.cif,-0.75956094,La2HgAu2,6.0,1.0954451150103321
InvDesFlow-AL-DPO,KNaCaCuCl6_relaxed.cif,1.0007383,-1.5277198588340548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaCaCuCl6_relaxed.cif,-2.003177,KNaCaCuCl6,3.1,1.7
InvDesFlow-AL-DPO,KBi2IrO6_relaxed.cif,-0.00061450154,-2.140345722053543e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KBi2IrO6_relaxed.cif,-1.5828246,KBi2IrO6,3.0,2.449489742783178
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InvDesFlow-AL-DPO,IrRu2W_relaxed.cif,-0.0008101016,-0.784004108869743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/IrRu2W_relaxed.cif,-0.17062551,IrRu2W,12.0,0.0
InvDesFlow-AL-DPO,La2CeTm_relaxed.cif,-0.0010213852,-6.09940646097684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2CeTm_relaxed.cif,0.1114755,La2CeTm,12.0,0.0
InvDesFlow-AL-DPO,KCuSbP_relaxed.cif,1.0005963,-0.9137127500964032,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCuSbP_relaxed.cif,-0.30832565,KCuSbP,4.0,1.0
InvDesFlow-AL-DPO,K2HgAsS4_relaxed.cif,0.99767554,-0.0568707086490508,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2HgAsS4_relaxed.cif,-0.92419696,K2HgAsS4,2.3125,1.260890062614501
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InvDesFlow-AL-DPO,KAu5_relaxed.cif,-0.0016186759,-2.2937981479840145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KAu5_relaxed.cif,-0.18431967,KAu5,9.0,4.123105625617661
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InvDesFlow-AL-DPO,KTlSn2Pb5_relaxed.cif,-0.0013672486,-0.3820135625013786,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTlSn2Pb5_relaxed.cif,-0.069989495,KTlSn2Pb5,7.222222222222222,3.5206621150566355
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InvDesFlow-AL-DPO,KH8BrO4_relaxed.cif,0.99958634,-0.3969120029334776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KH8BrO4_relaxed.cif,-1.4221287,KH8BrO4,1.7857142857142858,1.2058530725810095
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InvDesFlow-AL-DPO,La2CdSnN_relaxed.cif,0.00028105453,-0.5578920479135985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2CdSnN_relaxed.cif,-1.0132145,La2CdSnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,KRb2ReF6_relaxed.cif,0.99909663,-0.8480983066518839,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb2ReF6_relaxed.cif,-2.6065626,KRb2ReF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,K3LiZn2F8_relaxed.cif,0.9990845,-0.714731494280869,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3LiZn2F8_relaxed.cif,-2.9094748,K3LiZn2F8,3.0,1.7320508075688772
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InvDesFlow-AL-DPO,La3Pr7Ga8_relaxed.cif,-0.00034084544,-0.407632760802472,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3Pr7Ga8_relaxed.cif,-0.51862717,La3Pr7Ga8,3.1666666666666665,1.892969448600091
InvDesFlow-AL-DPO,KBa3H_relaxed.cif,-0.004556019,-0.0194567479673998,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KBa3H_relaxed.cif,-0.23423013,KBa3H,3.6,4.223742416388576
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InvDesFlow-AL-DPO,K2SeI6_relaxed.cif,0.9964471,-1.2003519440730792,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K2SeI6_relaxed.cif,-0.6813426,K2SeI6,4.0,4.546060565661952
InvDesFlow-AL-DPO,K(Fe2O3)2_relaxed.cif,0.99834764,-0.1637250775927007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K(Fe2O3)2_relaxed.cif,-1.6924632,K(Fe2O3)2,3.3636363636363638,0.9791208740244552
InvDesFlow-AL-DPO,La2MgRu_relaxed.cif,0.0001116395,-6.799063363341315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2MgRu_relaxed.cif,-0.19377965,La2MgRu,7.0,3.3166247903554
InvDesFlow-AL-DPO,KZn2HgGe_relaxed.cif,0.0004040785,-4.703748745741066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KZn2HgGe_relaxed.cif,-0.14171389,KZn2HgGe,6.2,3.919183588453085
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InvDesFlow-AL-DPO,K4H5F11_relaxed.cif,1.0009946,-0.6440278856770779,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4H5F11_relaxed.cif,-2.3329797,K4H5F11,2.05,1.7741194999210173
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InvDesFlow-AL-DPO,K8Hg2AuO_relaxed.cif,0.9968059,-1.0765010914773321e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K8Hg2AuO_relaxed.cif,-0.5196164,K8Hg2AuO,1.8333333333333333,1.863389981249825
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InvDesFlow-AL-DPO,La4DyHo4_relaxed.cif,-0.0005422458,-0.2633826452104366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La4DyHo4_relaxed.cif,0.02473709,La4DyHo4,12.0,0.0
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InvDesFlow-AL-DPO,KRb2Na4N_relaxed.cif,-0.0010912418,-0.5572769148562584,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KRb2Na4N_relaxed.cif,0.24275547,KRb2Na4N,3.5,2.8722813232690143
InvDesFlow-AL-DPO,La2AgRu_relaxed.cif,-0.0008660257,-9.856184234668965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2AgRu_relaxed.cif,-0.2152144,La2AgRu,9.0,1.7320508075688772
InvDesFlow-AL-DPO,La2CdIr2_relaxed.cif,0.000113643706,-0.3777759002306321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2CdIr2_relaxed.cif,-0.6318295,La2CdIr2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,K3Dy3ZrTe8_relaxed.cif,0.9992652,-9.377784931680406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Dy3ZrTe8_relaxed.cif,-1.4870559,K3Dy3ZrTe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,KNaScSnSe4_relaxed.cif,0.9985641,-0.6528075292742784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KNaScSnSe4_relaxed.cif,-1.3756434,KNaScSnSe4,4.75,1.299038105676658
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InvDesFlow-AL-DPO,KTi3S5_relaxed.cif,-9.597093e-05,-0.8833891083085208,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KTi3S5_relaxed.cif,-1.7057363,KTi3S5,3.6666666666666665,1.4142135623730951
InvDesFlow-AL-DPO,La(HO)4_relaxed.cif,0.9978347,-0.1459178550301048,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La(HO)4_relaxed.cif,-2.0510392,La(HO)4,1.5555555555555556,1.5713484026367723
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InvDesFlow-AL-DPO,La3CdO_relaxed.cif,-0.0020422302,-6.031774810388783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La3CdO_relaxed.cif,-1.4966238,La3CdO,4.8,3.919183588453085
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InvDesFlow-AL-DPO,La2Tb3Ag2_relaxed.cif,1.5996397e-05,-6.225039969180277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/La2Tb3Ag2_relaxed.cif,-0.14820093,La2Tb3Ag2,5.428571428571429,1.761261143705422
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InvDesFlow-AL-DPO,K4SmY3Se8_relaxed.cif,0.9989182,-1.1123542918265296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K4SmY3Se8_relaxed.cif,-1.9171838,K4SmY3Se8,4.5,1.5
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InvDesFlow-AL-DPO,KCrPO5_relaxed.cif,0.9981482,-0.8208342772798413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/KCrPO5_relaxed.cif,-2.402434,KCrPO5,1.375,0.9921567416492215
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InvDesFlow-AL-DPO,K3Ce3CrSe8_relaxed.cif,0.99727976,-1.0746410111444709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part1/K3Ce3CrSe8_relaxed.cif,-1.7571459,K3Ce3CrSe8,4.4,1.4966629547095767
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InvDesFlow-AL-DPO,NaHo3(H6Ir)2_relaxed.cif,0.00074220076,-0.0370847344498897,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHo3(H6Ir)2_relaxed.cif,-0.61899436,NaHo3(H6Ir)2,3.111111111111111,2.1829869671542776
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InvDesFlow-AL-DPO,NaHgBr4_relaxed.cif,0.9999068,-0.3186489472891314,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHgBr4_relaxed.cif,-1.14695,NaHgBr4,2.1666666666666665,1.4624940645653537
InvDesFlow-AL-DPO,Na4CaHg2_relaxed.cif,-0.0034108981,-0.0047959668956557,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4CaHg2_relaxed.cif,-0.23829442,Na4CaHg2,8.571428571428571,2.258769757263128
InvDesFlow-AL-DPO,Na5Te2_relaxed.cif,0.99944806,-0.0178142186276603,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Te2_relaxed.cif,-0.69914126,Na5Te2,4.785714285714286,1.6552328894652095
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InvDesFlow-AL-DPO,Na3Ca2TiSe6_relaxed.cif,1.0005399,-1.2329299922611297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ca2TiSe6_relaxed.cif,-1.5391514,Na3Ca2TiSe6,3.3333333333333335,2.3921166824012206
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InvDesFlow-AL-DPO,NaIn14Hg_relaxed.cif,-0.00083084404,-0.0029233793125847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn14Hg_relaxed.cif,-0.06185074,NaIn14Hg,11.375,0.7806247497997998
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InvDesFlow-AL-DPO,Na6TlF11_relaxed.cif,1.00027,-0.7969256814861915,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6TlF11_relaxed.cif,-2.6193576,Na6TlF11,4.111111111111111,1.5234788000891208
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InvDesFlow-AL-DPO,Na3Tm3ZrWO12_relaxed.cif,0.9999547,-0.8258603597930889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Tm3ZrWO12_relaxed.cif,-2.986984,Na3Tm3ZrWO12,2.6,1.5297058540778354
InvDesFlow-AL-DPO,Nd7Tl9_relaxed.cif,0.0008379333,1.3615075403160296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd7Tl9_relaxed.cif,-0.3568215,Nd7Tl9,10.875,1.2183492931011204
InvDesFlow-AL-DPO,NaCaHg2_relaxed.cif,-0.0024107248,-6.793100295254294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaHg2_relaxed.cif,-0.43445688,NaCaHg2,8.0,0.0
InvDesFlow-AL-DPO,Na4Li(PrHg6)2_relaxed.cif,-0.003458403,-0.0060376298936157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Li(PrHg6)2_relaxed.cif,-0.3066815,Na4Li(PrHg6)2,5.368421052631579,2.454009100394688
InvDesFlow-AL-DPO,NaYZnGa_relaxed.cif,-0.0023913756,-9.07849509028195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaYZnGa_relaxed.cif,-0.37414855,NaYZnGa,7.0,3.3166247903554
InvDesFlow-AL-DPO,NbCuSi_relaxed.cif,-0.0003224127,-7.52595564027607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCuSi_relaxed.cif,-0.43874612,NbCuSi,6.0,2.8284271247461903
InvDesFlow-AL-DPO,Na4CaInH2F12_relaxed.cif,1.0008665,-0.0907036547265113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4CaInH2F12_relaxed.cif,-2.9019547,Na4CaInH2F12,3.05,1.8834808201837365
InvDesFlow-AL-DPO,NaNd2ScHg4_relaxed.cif,-0.0022783205,-7.365634162388655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNd2ScHg4_relaxed.cif,-0.43066034,NaNd2ScHg4,8.0,0.0
InvDesFlow-AL-DPO,NaIn3I8_relaxed.cif,0.9982923,-0.1672090902723725,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn3I8_relaxed.cif,-0.8426093,NaIn3I8,2.25,1.8314384146529925
InvDesFlow-AL-DPO,NaLi2ZnCl6_relaxed.cif,0.9993198,-0.5364819998100743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2ZnCl6_relaxed.cif,-1.7477499,NaLi2ZnCl6,2.65,1.2359207094308275
InvDesFlow-AL-DPO,Na4TeAs3(S3I)2_relaxed.cif,0.9995333,-0.099155185008833,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4TeAs3(S3I)2_relaxed.cif,-0.89709175,Na4TeAs3(S3I)2,2.25,1.1989578808281798
InvDesFlow-AL-DPO,NaCeRh4_relaxed.cif,-0.0021117441,-5.713544068855409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeRh4_relaxed.cif,-0.41730842,NaCeRh4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Nd2GeOs_relaxed.cif,0.0006889887,-1.1192224728706162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GeOs_relaxed.cif,-0.50159293,Nd2GeOs,4.0,2.0
InvDesFlow-AL-DPO,NaTeH4BrN_relaxed.cif,0.99877644,-1.9911805143583023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTeH4BrN_relaxed.cif,-0.7516931,NaTeH4BrN,2.125,1.4523687548277813
InvDesFlow-AL-DPO,NdCu3Au2_relaxed.cif,-0.0005163625,-3.566370683744784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCu3Au2_relaxed.cif,-0.38276,NdCu3Au2,7.0,1.0
InvDesFlow-AL-DPO,Na2Li3Ag_relaxed.cif,-0.0010632612,-0.6345673774226839,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Li3Ag_relaxed.cif,-0.07780224,Na2Li3Ag,4.5,2.5
InvDesFlow-AL-DPO,NaLuHgPb_relaxed.cif,-0.0024244897,-0.2161402920578157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLuHgPb_relaxed.cif,-0.3582158,NaLuHgPb,8.0,0.0
InvDesFlow-AL-DPO,NaTl4Ag_relaxed.cif,-0.00074137375,-0.6046284364648391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl4Ag_relaxed.cif,-0.040165424,NaTl4Ag,6.833333333333333,2.3392781412696997
InvDesFlow-AL-DPO,NdDyS3_relaxed.cif,0.9997859,-0.0294413048360553,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyS3_relaxed.cif,-2.348032,NdDyS3,4.8,0.9797958971132713
InvDesFlow-AL-DPO,NaTl3Hg2_relaxed.cif,-0.0009376332,-0.2385145068403475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl3Hg2_relaxed.cif,-0.08383449,NaTl3Hg2,9.333333333333334,1.4907119849998596
InvDesFlow-AL-DPO,NaHfTe2_relaxed.cif,0.9992168,-0.3162063085909695,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHfTe2_relaxed.cif,-1.0218936,NaHfTe2,4.5,1.5
InvDesFlow-AL-DPO,Na5In9Hg4_relaxed.cif,-0.0021015368,-2.8485408846155386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5In9Hg4_relaxed.cif,-0.14704037,Na5In9Hg4,7.777777777777778,1.227262335243029
InvDesFlow-AL-DPO,NaAgGe5Au11_relaxed.cif,0.0009111464,-0.2333919749990626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAgGe5Au11_relaxed.cif,-0.009380534,NaAgGe5Au11,4.555555555555555,1.8324913891634045
InvDesFlow-AL-DPO,NaIn3Mo3HO12_relaxed.cif,0.99904275,-0.0760652386473761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn3Mo3HO12_relaxed.cif,-1.9403132,NaIn3Mo3HO12,3.35,1.620956507744733
InvDesFlow-AL-DPO,Nd2Ho3Er10Tm_relaxed.cif,-0.00072711334,-0.2687081355930092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Ho3Er10Tm_relaxed.cif,0.010976642,Nd2Ho3Er10Tm,12.0,0.0
InvDesFlow-AL-DPO,Na3Mn2H(CO4)2_relaxed.cif,0.99823964,-0.7775818150360749,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Mn2H(CO4)2_relaxed.cif,-1.8755082,Na3Mn2H(CO4)2,1.625,0.9921567416492215
InvDesFlow-AL-DPO,NaAgHgPb_relaxed.cif,-0.00053856894,-0.4976731771772422,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAgHgPb_relaxed.cif,-0.1335273,NaAgHgPb,8.0,0.0
InvDesFlow-AL-DPO,Nd3In3Si2Ir_relaxed.cif,0.0013914257,-8.183393496602403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3In3Si2Ir_relaxed.cif,-0.63166803,Nd3In3Si2Ir,4.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,Na2LiTl8Hg2Pb5_relaxed.cif,-0.00080410764,-0.0572407120754262,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiTl8Hg2Pb5_relaxed.cif,-0.090405986,Na2LiTl8Hg2Pb5,8.166666666666666,2.852873794770615
InvDesFlow-AL-DPO,NdMgRh2_relaxed.cif,-0.0009656437,-7.155500338851136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMgRh2_relaxed.cif,-0.5659293,NdMgRh2,8.0,0.0
InvDesFlow-AL-DPO,NaZr(Sn2Se3)2_relaxed.cif,0.0051112585,-0.6006721368065436,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZr(Sn2Se3)2_relaxed.cif,-1.0290859,NaZr(Sn2Se3)2,4.166666666666667,0.8975274678557508
InvDesFlow-AL-DPO,Nd2HgIr_relaxed.cif,0.00010757148,-2.3505584434572082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2HgIr_relaxed.cif,-0.579132,Nd2HgIr,4.5,1.5
InvDesFlow-AL-DPO,NaSm2MnBr8_relaxed.cif,0.9986131,-0.087370222589201,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSm2MnBr8_relaxed.cif,-1.8758022,NaSm2MnBr8,3.1666666666666665,2.0749832663314556
InvDesFlow-AL-DPO,Na3Sn6Hg5_relaxed.cif,-0.0004886687,-0.0842295687316631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Sn6Hg5_relaxed.cif,-0.09823519,Na3Sn6Hg5,5.785714285714286,2.425418120907092
InvDesFlow-AL-DPO,NdBeZn_relaxed.cif,-0.0014361516,-3.879338040636437,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdBeZn_relaxed.cif,-0.17775708,NdBeZn,6.0,4.242640687119285
InvDesFlow-AL-DPO,Na5SbF9_relaxed.cif,1.0020456,-3.7028751265118616,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5SbF9_relaxed.cif,-2.901608,Na5SbF9,3.533333333333333,2.0286832072937253
InvDesFlow-AL-DPO,Na2HPd_relaxed.cif,-0.0023487806,-4.640730394394416,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2HPd_relaxed.cif,-0.2314205,Na2HPd,2.0,0.0
InvDesFlow-AL-DPO,Na2MnHg2F6_relaxed.cif,1.0007244,7.902020638542276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MnHg2F6_relaxed.cif,-2.4114778,Na2MnHg2F6,3.090909090909091,1.5640591394622958
InvDesFlow-AL-DPO,Na3Ag2F6_relaxed.cif,1.0002761,-1.3129290887708016e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ag2F6_relaxed.cif,-2.2699018,Na3Ag2F6,4.363636363636363,0.642824346533225
InvDesFlow-AL-DPO,Nd2GePd_relaxed.cif,2.387911e-05,2.1374730886938672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GePd_relaxed.cif,-0.8382791,Nd2GePd,5.75,0.82915619758885
InvDesFlow-AL-DPO,NdSc2Tl3_relaxed.cif,-0.0003874153,-3.860475038413486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdSc2Tl3_relaxed.cif,-0.2964031,NdSc2Tl3,12.0,0.0
InvDesFlow-AL-DPO,Na2Pb(SeO4)2_relaxed.cif,1.0003247,-1.4823186885664088,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Pb(SeO4)2_relaxed.cif,-1.5475186,Na2Pb(SeO4)2,1.8461538461538463,1.6098807335735654
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InvDesFlow-AL-DPO,Nd6Tl12In_relaxed.cif,0.0009768754,-5.6302526063181305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6Tl12In_relaxed.cif,-0.34238222,Nd6Tl12In,7.842105263157895,1.3480261552490207
InvDesFlow-AL-DPO,NaDy2SnI8_relaxed.cif,0.99983704,-0.04825681874208,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaDy2SnI8_relaxed.cif,-1.4813396,NaDy2SnI8,3.6666666666666665,1.4337208778404378
InvDesFlow-AL-DPO,NaTl(H4Rh)2_relaxed.cif,0.9968095,-1.011033552047834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl(H4Rh)2_relaxed.cif,-0.19344655,NaTl(H4Rh)2,2.9166666666666665,1.0374916331657276
InvDesFlow-AL-DPO,NaCd3Hg5_relaxed.cif,-0.0019469708,-0.0909383067047889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd3Hg5_relaxed.cif,-0.09405393,NaCd3Hg5,10.0,1.5634719199411433
InvDesFlow-AL-DPO,Nb3Al2_relaxed.cif,0.0013020337,-0.0387780091066419,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3Al2_relaxed.cif,-0.29696614,Nb3Al2,9.6,1.0198039027185568
InvDesFlow-AL-DPO,NdMgH5O2_relaxed.cif,0.9998853,-1.4009553377273574,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMgH5O2_relaxed.cif,-1.601354,NdMgH5O2,2.5555555555555554,1.9499920860871383
InvDesFlow-AL-DPO,NaSnI3_relaxed.cif,0.9993336,-0.1293718620016875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSnI3_relaxed.cif,-1.0296938,NaSnI3,3.6,1.2
InvDesFlow-AL-DPO,NaTl2WF8_relaxed.cif,1.0009912,-0.955076136163893,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2WF8_relaxed.cif,-2.6381707,NaTl2WF8,2.3333333333333335,1.7950549357115013
InvDesFlow-AL-DPO,NbTlRh_relaxed.cif,-0.000121839345,-4.6485195330318016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbTlRh_relaxed.cif,0.14425513,NbTlRh,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,NbVSi_relaxed.cif,0.00073485076,-8.974804841841149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbVSi_relaxed.cif,-0.6329307,NbVSi,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,NaTlAg2F8_relaxed.cif,0.005352054,-0.1281789212182307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlAg2F8_relaxed.cif,-1.9385148,NaTlAg2F8,2.9166666666666665,1.4409680388158819
InvDesFlow-AL-DPO,Nb(TlSe5)3_relaxed.cif,1.0008707,-0.1363246010817966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb(TlSe5)3_relaxed.cif,-0.5733685,Nb(TlSe5)3,2.0526315789473686,0.7590634264134715
InvDesFlow-AL-DPO,NdDyAl4_relaxed.cif,0.00066111237,-7.677692780937816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyAl4_relaxed.cif,-0.5103189,NdDyAl4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,NaLi2Se15_relaxed.cif,0.9980116,-0.0171080111486827,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2Se15_relaxed.cif,-0.6584459,NaLi2Se15,2.2222222222222223,0.8534606386520677
InvDesFlow-AL-DPO,NaSe9_relaxed.cif,0.9993074,-1.0264563650643224,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSe9_relaxed.cif,-0.527321,NaSe9,2.2,1.32664991614216
InvDesFlow-AL-DPO,NaEuCu4_relaxed.cif,-0.001942791,-9.764462828941248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEuCu4_relaxed.cif,-0.07954542,NaEuCu4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,NaSr2ZnCdO4_relaxed.cif,0.99805474,-3.891130848296661,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr2ZnCdO4_relaxed.cif,-2.1934485,NaSr2ZnCdO4,3.0,2.0548046676563256
InvDesFlow-AL-DPO,NaTlCdHg9_relaxed.cif,-0.0032359213,-0.1489377808741154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlCdHg9_relaxed.cif,-0.109867826,NaTlCdHg9,8.083333333333334,0.9537935951882998
InvDesFlow-AL-DPO,NaH2Rh_relaxed.cif,-0.0020889938,-1.7733340608193914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH2Rh_relaxed.cif,-0.24737807,NaH2Rh,4.5,1.5
InvDesFlow-AL-DPO,Na3TlPb2_relaxed.cif,-0.0003514439,-0.00293373790255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3TlPb2_relaxed.cif,-0.1664376,Na3TlPb2,9.0,1.2909944487358056
InvDesFlow-AL-DPO,NaDy(ZnGe)2_relaxed.cif,-0.0016403608,-0.6982323244469313,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaDy(ZnGe)2_relaxed.cif,-0.42587954,NaDy(ZnGe)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Nd2O_relaxed.cif,0.00032173842,-2.501958167587189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2O_relaxed.cif,-2.0618804,Nd2O,4.0,1.4142135623730951
InvDesFlow-AL-DPO,NdGePd_relaxed.cif,6.319955e-05,-3.975351604158934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGePd_relaxed.cif,-0.93291605,NdGePd,6.0,4.242640687119285
InvDesFlow-AL-DPO,NaLa2Os_relaxed.cif,-0.00083137304,-6.876746192119228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLa2Os_relaxed.cif,-0.018361092,NaLa2Os,5.0,1.7320508075688772
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InvDesFlow-AL-DPO,Na5(HgBi)2_relaxed.cif,-0.0038652495,-0.0815216347101541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5(HgBi)2_relaxed.cif,-0.34715295,Na5(HgBi)2,7.111111111111111,1.286204100310025
InvDesFlow-AL-DPO,NaHgPdS3_relaxed.cif,0.9983939,-0.2284697402649889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHgPdS3_relaxed.cif,-0.7093383,NaHgPdS3,2.6666666666666665,1.49071198499986
InvDesFlow-AL-DPO,NaCrF4_relaxed.cif,1.0014707,-1.4831090082218277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCrF4_relaxed.cif,-3.054914,NaCrF4,2.6666666666666665,1.7950549357115015
InvDesFlow-AL-DPO,NaZnCdSn2_relaxed.cif,-0.0006737262,-0.5493672042618402,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZnCdSn2_relaxed.cif,-0.069216855,NaZnCdSn2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Na2Ti3MnO8_relaxed.cif,0.9996066,-0.9858022690456332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Ti3MnO8_relaxed.cif,-2.943226,Na2Ti3MnO8,2.7857142857142856,1.6552328894652095
InvDesFlow-AL-DPO,NaMgTlO3_relaxed.cif,0.9983916,-0.0394120162958347,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMgTlO3_relaxed.cif,-1.9060944,NaMgTlO3,4.75,1.299038105676658
InvDesFlow-AL-DPO,Na3Y3IrO8_relaxed.cif,0.13409594,-1.3298258016934177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Y3IrO8_relaxed.cif,-2.7710917,Na3Y3IrO8,3.6,2.3323807579381204
InvDesFlow-AL-DPO,Na2SrTaBr8_relaxed.cif,0.9997277,-6.81945602646533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SrTaBr8_relaxed.cif,-1.795037,Na2SrTaBr8,3.0,2.23606797749979
InvDesFlow-AL-DPO,NdDyAgSn_relaxed.cif,0.0005549453,-4.350119008825951e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyAgSn_relaxed.cif,-0.56008005,NdDyAgSn,8.0,0.0
InvDesFlow-AL-DPO,Na2HgIrN_relaxed.cif,-0.0012252107,-1.036660120483919,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2HgIrN_relaxed.cif,-0.24510016,Na2HgIrN,3.2,2.4000000000000004
InvDesFlow-AL-DPO,NaLi3GdMgAg2F12_relaxed.cif,1.0001959,-0.0809624180711344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi3GdMgAg2F12_relaxed.cif,-3.023549,NaLi3GdMgAg2F12,2.8,1.6911534525287764
InvDesFlow-AL-DPO,Na2ScIn13_relaxed.cif,-0.0014079697,-7.6487884733697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ScIn13_relaxed.cif,-0.15415919,Na2ScIn13,11.0,1.0
InvDesFlow-AL-DPO,Na7TlSnPb_relaxed.cif,-0.0016999096,-0.0182675510924761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7TlSnPb_relaxed.cif,-0.09331743,Na7TlSnPb,7.4,1.2
InvDesFlow-AL-DPO,NaCd2BiPd2_relaxed.cif,-0.0014593117,-0.0242172645826497,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd2BiPd2_relaxed.cif,-0.33449477,NaCd2BiPd2,5.666666666666667,1.7950549357115015
InvDesFlow-AL-DPO,NaMg3F8_relaxed.cif,1.0020597,-0.6531170769551522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMg3F8_relaxed.cif,-3.4763486,NaMg3F8,3.5,1.8027756377319946
InvDesFlow-AL-DPO,NaPrCdPb_relaxed.cif,-0.00027270615,-0.5386903402476657,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPrCdPb_relaxed.cif,-0.36803687,NaPrCdPb,8.0,0.0
InvDesFlow-AL-DPO,NaIn3CuSe5_relaxed.cif,0.9998785,-0.6279715702651925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn3CuSe5_relaxed.cif,-0.6689501,NaIn3CuSe5,4.3,1.2688577540449522
InvDesFlow-AL-DPO,NaLaTbErTe4_relaxed.cif,0.99783003,-1.1407552308591965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLaTbErTe4_relaxed.cif,-1.5814755,NaLaTbErTe4,6.0,0.0
InvDesFlow-AL-DPO,Na2MnFeAsWO10_relaxed.cif,0.9995947,-1.48070206373105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MnFeAsWO10_relaxed.cif,-1.8618289,Na2MnFeAsWO10,2.4375,1.27322179921646
InvDesFlow-AL-DPO,Na3(TmTe2)4_relaxed.cif,0.9991152,-1.024495330297158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3(TmTe2)4_relaxed.cif,-1.4685582,Na3(TmTe2)4,5.6,0.4898979485566356
InvDesFlow-AL-DPO,NaCeO2_relaxed.cif,0.9995152,-6.428763460255083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeO2_relaxed.cif,-2.9930732,NaCeO2,5.0,0.7071067811865476
InvDesFlow-AL-DPO,NdSc(GaAu)2_relaxed.cif,-0.0003578961,-7.944554496569077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdSc(GaAu)2_relaxed.cif,-0.77338374,NdSc(GaAu)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,Nd2TeICl2_relaxed.cif,1.001334,-1.0710300148701328,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2TeICl2_relaxed.cif,-2.1289024,Nd2TeICl2,3.5,1.118033988749895
InvDesFlow-AL-DPO,Nd6Sm2Y3Mg_relaxed.cif,-0.00084519386,-0.4040192047360041,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6Sm2Y3Mg_relaxed.cif,0.01041393,Nd6Sm2Y3Mg,12.0,0.0
InvDesFlow-AL-DPO,Na5Dy2TmSe8_relaxed.cif,1.0010335,-0.7661826213175666,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Dy2TmSe8_relaxed.cif,-1.7227402,Na5Dy2TmSe8,6.0,0.0
InvDesFlow-AL-DPO,NaIn2Sn3Hg14_relaxed.cif,-0.00095487013,-0.0158122499480084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn2Sn3Hg14_relaxed.cif,-0.057984844,NaIn2Sn3Hg14,6.25,1.8131464364468746
InvDesFlow-AL-DPO,NaErAgHg_relaxed.cif,-0.0017061643,-0.3755180601622683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaErAgHg_relaxed.cif,-0.29127234,NaErAgHg,9.0,1.0
InvDesFlow-AL-DPO,NaTl10Sn_relaxed.cif,0.00018457696,-0.2302722340888816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl10Sn_relaxed.cif,-0.0054625124,NaTl10Sn,9.583333333333334,0.6400954789890507
InvDesFlow-AL-DPO,NaCaIn5Hg7_relaxed.cif,-0.0027161501,-0.0165196919617698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaIn5Hg7_relaxed.cif,-0.18391238,NaCaIn5Hg7,7.642857142857143,1.2309777099724348
InvDesFlow-AL-DPO,NaSrTl_relaxed.cif,-0.0012551397,-0.5792496611972684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrTl_relaxed.cif,-0.21570042,NaSrTl,7.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,Na3Al(SbS3)2_relaxed.cif,1.0027969,-0.4332039107085698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Al(SbS3)2_relaxed.cif,-1.1005749,Na3Al(SbS3)2,3.0,1.1547005383792515
InvDesFlow-AL-DPO,Na2LiHg2Pb_relaxed.cif,-0.0029186532,-0.3973342584985427,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiHg2Pb_relaxed.cif,-0.24476218,Na2LiHg2Pb,5.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,NaMn2TlF8_relaxed.cif,1.0002838,-0.5854092994248966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMn2TlF8_relaxed.cif,-2.7292533,NaMn2TlF8,4.0,1.4142135623730951
InvDesFlow-AL-DPO,NdErC_relaxed.cif,-0.00034464896,-0.0708180565585358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdErC_relaxed.cif,-0.24413627,NdErC,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Na3ZnIn3(Ga3Ag)2_relaxed.cif,-0.00069662556,-0.016322319133575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3ZnIn3(Ga3Ag)2_relaxed.cif,-0.11977659,Na3ZnIn3(Ga3Ag)2,4.733333333333333,1.8427033281447003
InvDesFlow-AL-DPO,NaCa3(AgCl4)2_relaxed.cif,1.0012118,-1.654317807963794e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCa3(AgCl4)2_relaxed.cif,-2.1720455,NaCa3(AgCl4)2,4.285714285714286,1.1605769149479943
InvDesFlow-AL-DPO,Na5Tl2Sb_relaxed.cif,-0.0005231388,-8.109141139140405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Tl2Sb_relaxed.cif,-0.28235233,Na5Tl2Sb,12.0,0.0
InvDesFlow-AL-DPO,NaRhS2_relaxed.cif,1.0046313,-0.0383478154936187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaRhS2_relaxed.cif,-0.96888506,NaRhS2,4.5,1.5
InvDesFlow-AL-DPO,NaAgP_relaxed.cif,0.99772024,-1.0769763595028137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAgP_relaxed.cif,-0.2789811,NaAgP,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Nb2ReB2_relaxed.cif,0.00017557666,-1.679622728119983e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2ReB2_relaxed.cif,-0.65731764,Nb2ReB2,3.6,2.244994432064365
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InvDesFlow-AL-DPO,NbCdAgSnTeSeS9_relaxed.cif,0.99908423,-0.220790700669371,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCdAgSnTeSeS9_relaxed.cif,-0.7302877,NbCdAgSnTeSeS9,2.066666666666667,0.9977753031397177
InvDesFlow-AL-DPO,NaLiCd3Hg2_relaxed.cif,-0.0033685789,-0.5621152236188447,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiCd3Hg2_relaxed.cif,-0.19969505,NaLiCd3Hg2,6.857142857142857,1.8070158058105026
InvDesFlow-AL-DPO,Na2NbVFeO9_relaxed.cif,0.99967396,-1.211315622173431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2NbVFeO9_relaxed.cif,-2.10115,Na2NbVFeO9,2.0714285714285716,1.222660197758835
InvDesFlow-AL-DPO,NaTlAsCl7_relaxed.cif,1.0012574,-0.8286377351401627,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlAsCl7_relaxed.cif,-1.1879991,NaTlAsCl7,1.7,0.9000000000000001
InvDesFlow-AL-DPO,NbCo2HRu_relaxed.cif,-0.002014935,-2.137141092005863e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCo2HRu_relaxed.cif,-0.18212181,NbCo2HRu,4.8,3.919183588453085
InvDesFlow-AL-DPO,NdAl3Au_relaxed.cif,0.00043144822,-1.5687241825936256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAl3Au_relaxed.cif,-0.5785012,NdAl3Au,6.2,3.57211421989835
InvDesFlow-AL-DPO,Na3Sb4PbSe8_relaxed.cif,0.99880314,-0.0912322377487307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Sb4PbSe8_relaxed.cif,-0.65267575,Na3Sb4PbSe8,3.0625,1.8529958850466992
InvDesFlow-AL-DPO,Na7Cl8_relaxed.cif,1.0010964,-1.5138825289456562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Cl8_relaxed.cif,-2.0847256,Na7Cl8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Na3Mn5O10_relaxed.cif,0.9992374,-0.078794106611687,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Mn5O10_relaxed.cif,-1.9418689,Na3Mn5O10,3.4444444444444446,1.2570787221094177
InvDesFlow-AL-DPO,Na3LiTl4(Cd3Pt)2_relaxed.cif,-0.0017363243,-0.0194258930848991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3LiTl4(Cd3Pt)2_relaxed.cif,-0.19331412,Na3LiTl4(Cd3Pt)2,6.3125,2.973187473066574
InvDesFlow-AL-DPO,NaCaZr2Pb(O3F)2_relaxed.cif,1.0005623,-7.795826439282706,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaZr2Pb(O3F)2_relaxed.cif,-3.2080896,NaCaZr2Pb(O3F)2,3.5384615384615383,1.9060787220559796
InvDesFlow-AL-DPO,Na4NdSn3S8_relaxed.cif,1.0010355,-1.7116417598600249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4NdSn3S8_relaxed.cif,-1.2935045,Na4NdSn3S8,5.375,0.9921567416492215
InvDesFlow-AL-DPO,Na7Mg2Sn3_relaxed.cif,0.002853997,-7.76885357342726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Mg2Sn3_relaxed.cif,-0.15095541,Na7Mg2Sn3,5.5,2.4324199198877374
InvDesFlow-AL-DPO,Na8In2Pb_relaxed.cif,-0.0025078878,-9.027467697128409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na8In2Pb_relaxed.cif,-0.10320825,Na8In2Pb,10.0,1.2792042981336627
InvDesFlow-AL-DPO,NbVCN_relaxed.cif,-4.6811998e-05,-0.5492661280129387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbVCN_relaxed.cif,-0.9175497,NbVCN,6.0,0.0
InvDesFlow-AL-DPO,NdErTaCu(BiO3)4_relaxed.cif,0.99977005,-0.2348996708621567,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdErTaCu(BiO3)4_relaxed.cif,-2.3246715,NdErTaCu(BiO3)4,2.75,1.4097872179871684
InvDesFlow-AL-DPO,Nd8Hg3TeP2SeS_relaxed.cif,-0.00077713653,-6.297052655003812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8Hg3TeP2SeS_relaxed.cif,-1.3572347,Nd8Hg3TeP2SeS,5.375,0.6959705453537527
InvDesFlow-AL-DPO,Nd2SmErSc2_relaxed.cif,-0.000859607,-0.6728829283403985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2SmErSc2_relaxed.cif,-0.010311499,Nd2SmErSc2,11.833333333333334,0.5527707983925667
InvDesFlow-AL-DPO,Nb2MoH3O14_relaxed.cif,0.9998106,-1.040346968899491,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2MoH3O14_relaxed.cif,-1.7628537,Nb2MoH3O14,1.4,0.48989794855663565
InvDesFlow-AL-DPO,Na3TaMn3O8_relaxed.cif,0.99827945,-2.040920939354703e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3TaMn3O8_relaxed.cif,-2.3429189,Na3TaMn3O8,3.2,1.6812693617224654
InvDesFlow-AL-DPO,Na4Tm2ScGeSe8_relaxed.cif,0.99999726,-4.134927409372752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Tm2ScGeSe8_relaxed.cif,-1.5623649,Na4Tm2ScGeSe8,5.375,0.8569568250501305
InvDesFlow-AL-DPO,Na8Li4GdHg2Pd5_relaxed.cif,-0.0012989491,-0.006695565164886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na8Li4GdHg2Pd5_relaxed.cif,-0.26925078,Na8Li4GdHg2Pd5,4.7,1.7058722109231983
InvDesFlow-AL-DPO,Nd3DyO6_relaxed.cif,0.9991745,-1.7568175596715284e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3DyO6_relaxed.cif,-3.850996,Nd3DyO6,4.8,0.9797958971132713
InvDesFlow-AL-DPO,NaGaSiRuO6_relaxed.cif,0.99886215,-0.0648194813723847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaGaSiRuO6_relaxed.cif,-2.192365,NaGaSiRuO6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Nd3Se2S_relaxed.cif,-0.0015901327,-1.3648952350669298e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Se2S_relaxed.cif,-2.1470878,Nd3Se2S,6.0,0.0
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InvDesFlow-AL-DPO,Na3Ag2Au2Cl11_relaxed.cif,0.99989235,-0.049544885867202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ag2Au2Cl11_relaxed.cif,-1.1825303,Na3Ag2Au2Cl11,2.1666666666666665,1.3017082793177757
InvDesFlow-AL-DPO,NaCdAg(HgS3)2_relaxed.cif,0.012101177,-0.8921285298688285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCdAg(HgS3)2_relaxed.cif,-0.5469048,NaCdAg(HgS3)2,2.8181818181818183,1.4024771473219555
InvDesFlow-AL-DPO,NdAl5Fe2_relaxed.cif,0.00026330352,-1.0781864896662832e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAl5Fe2_relaxed.cif,-0.4128082,NdAl5Fe2,5.5,4.358898943540674
InvDesFlow-AL-DPO,NaZnCoH9_relaxed.cif,0.99777806,-0.3571177128366594,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZnCoH9_relaxed.cif,-0.16188857,NaZnCoH9,1.6666666666666667,1.9293061504650373
InvDesFlow-AL-DPO,Na5(CdHg4)3_relaxed.cif,-0.0026319101,-6.215002254849381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5(CdHg4)3_relaxed.cif,-0.18393539,Na5(CdHg4)3,8.15,1.1947803145348521
InvDesFlow-AL-DPO,Nd4TlRhO_relaxed.cif,-0.00042033568,-0.0137864598328442,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4TlRhO_relaxed.cif,-1.2499593,Nd4TlRhO,3.0,2.0701966780270626
InvDesFlow-AL-DPO,NaHgPb7_relaxed.cif,-0.0042987242,-4.127391565057033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHgPb7_relaxed.cif,-0.08529916,NaHgPb7,12.0,0.0
InvDesFlow-AL-DPO,Nd8GaRh3Br4_relaxed.cif,-0.000285279,-6.1379221471718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8GaRh3Br4_relaxed.cif,-1.1981634,Nd8GaRh3Br4,4.5,1.5
InvDesFlow-AL-DPO,Na4Sm3HoSe8_relaxed.cif,1.0002049,-3.7929537458685617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Sm3HoSe8_relaxed.cif,-1.8043516,Na4Sm3HoSe8,6.0,0.0
InvDesFlow-AL-DPO,Nd2Fe2I_relaxed.cif,3.203377e-05,-6.202223487592917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Fe2I_relaxed.cif,-0.5370556,Nd2Fe2I,4.8,1.469693845669907
InvDesFlow-AL-DPO,Nb2ZnRe_relaxed.cif,0.00054351985,-0.9615166454409702,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2ZnRe_relaxed.cif,-0.19607484,Nb2ZnRe,9.0,0.7071067811865476
InvDesFlow-AL-DPO,NaMnCd4(H2O5)2_relaxed.cif,0.9979037,-0.068955905411942,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMnCd4(H2O5)2_relaxed.cif,-1.3742312,NaMnCd4(H2O5)2,2.0,1.4832396974191326
InvDesFlow-AL-DPO,NdLu2Al_relaxed.cif,-0.00013155863,-9.78574620711613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdLu2Al_relaxed.cif,-0.22209771,NdLu2Al,7.0,3.3166247903554
InvDesFlow-AL-DPO,NaLi2Ca2Tl_relaxed.cif,-0.00052503496,-8.065297422097848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2Ca2Tl_relaxed.cif,-0.16097341,NaLi2Ca2Tl,5.0,1.632993161855452
InvDesFlow-AL-DPO,NaSr2LiSb2_relaxed.cif,1.0006552,-1.0858516586486825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr2LiSb2_relaxed.cif,-0.9072151,NaSr2LiSb2,6.0,2.23606797749979
InvDesFlow-AL-DPO,NaCd2HgPd_relaxed.cif,-0.0002815202,-0.0237239149844245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd2HgPd_relaxed.cif,-0.2347571,NaCd2HgPd,4.4,4.029888335921977
InvDesFlow-AL-DPO,Na2LiNd6GdO10_relaxed.cif,0.009789497,9.128265141426133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiNd6GdO10_relaxed.cif,-3.0721772,Na2LiNd6GdO10,5.7,0.6403124237432849
InvDesFlow-AL-DPO,Na2In3Hg_relaxed.cif,-0.002121307,-6.749300355894299e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2In3Hg_relaxed.cif,-0.13528332,Na2In3Hg,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,NdBe(Ni2Ge)2_relaxed.cif,-0.00058589876,-5.3509864741463456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdBe(Ni2Ge)2_relaxed.cif,-0.51909477,NdBe(Ni2Ge)2,5.5,2.9154759474226504
InvDesFlow-AL-DPO,NaLi4SnH6_relaxed.cif,0.9993988,-0.1659916878384264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi4SnH6_relaxed.cif,-0.32879716,NaLi4SnH6,2.8333333333333335,0.8975274678557508
InvDesFlow-AL-DPO,Nd3(MgHg)4_relaxed.cif,-0.001218494,-9.567633877746197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3(MgHg)4_relaxed.cif,-0.36175552,Nd3(MgHg)4,5.636363636363637,3.2828127427759615
InvDesFlow-AL-DPO,NdLuAlAu_relaxed.cif,4.7422945e-06,-1.2762292469063043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdLuAlAu_relaxed.cif,-0.5762466,NdLuAlAu,8.0,0.0
InvDesFlow-AL-DPO,Nd4OsPb_relaxed.cif,0.0010640658,-6.104759360771641e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4OsPb_relaxed.cif,-0.26609868,Nd4OsPb,3.0,2.70801280154532
InvDesFlow-AL-DPO,NdHoCoRh_relaxed.cif,-0.0006450787,-4.4541689895822766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHoCoRh_relaxed.cif,-0.44231316,NdHoCoRh,8.0,0.0
InvDesFlow-AL-DPO,Na2YAsSe4_relaxed.cif,0.9998218,-0.1333814979317467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2YAsSe4_relaxed.cif,-1.2774743,Na2YAsSe4,4.0,2.1213203435596424
InvDesFlow-AL-DPO,Na2La3TlSnPb3_relaxed.cif,0.0005090311,-0.1626677834853853,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2La3TlSnPb3_relaxed.cif,-0.4846697,Na2La3TlSnPb3,11.2,0.9797958971132712
InvDesFlow-AL-DPO,Na3La(HoSe3)2_relaxed.cif,0.999493,-1.0224085875567529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3La(HoSe3)2_relaxed.cif,-1.8586181,Na3La(HoSe3)2,6.0,0.0
InvDesFlow-AL-DPO,NaTb5Se6_relaxed.cif,0.99688196,-8.103512036070786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTb5Se6_relaxed.cif,-1.983875,NaTb5Se6,6.0,0.0
InvDesFlow-AL-DPO,NaTl2HgAs3Se7_relaxed.cif,0.9993217,-0.0827411622370919,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2HgAs3Se7_relaxed.cif,-0.38364196,NaTl2HgAs3Se7,2.4285714285714284,1.293626448305345
InvDesFlow-AL-DPO,NdPdPb_relaxed.cif,0.00029223785,-0.0900807902753302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdPdPb_relaxed.cif,-0.68610024,NdPdPb,6.0,4.242640687119285
InvDesFlow-AL-DPO,NaLi3(HfSe3)2_relaxed.cif,0.9993597,-6.530976932841498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi3(HfSe3)2_relaxed.cif,-1.5172951,NaLi3(HfSe3)2,5.833333333333333,0.37267799624996495
InvDesFlow-AL-DPO,NdCd(GaRh)2_relaxed.cif,0.00041853264,-8.65591162163281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCd(GaRh)2_relaxed.cif,-0.6466947,NdCd(GaRh)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,NaMnTlCl3_relaxed.cif,0.9981842,-0.5109561286062325,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMnTlCl3_relaxed.cif,-1.5395781,NaMnTlCl3,2.6666666666666665,1.7950549357115015
InvDesFlow-AL-DPO,Na2MgInHg4_relaxed.cif,-0.00254168,-6.182940111425175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgInHg4_relaxed.cif,-0.231551,Na2MgInHg4,8.0,0.0
InvDesFlow-AL-DPO,Na7CdHg2_relaxed.cif,-0.002867207,-0.7866599994991282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7CdHg2_relaxed.cif,-0.17654328,Na7CdHg2,5.6,3.006659275674582
InvDesFlow-AL-DPO,NaDyZrS4_relaxed.cif,1.0009836,-0.555808843888382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaDyZrS4_relaxed.cif,-1.92285,NaDyZrS4,4.571428571428571,0.9035079029052514
InvDesFlow-AL-DPO,Na4LiCa3Br8_relaxed.cif,0.9992002,-0.1896857285981713,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4LiCa3Br8_relaxed.cif,-1.8268974,Na4LiCa3Br8,6.0,0.0
InvDesFlow-AL-DPO,NaCeAg3Sn11_relaxed.cif,0.0006446019,-0.2675657295372196,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeAg3Sn11_relaxed.cif,-0.13043056,NaCeAg3Sn11,9.0625,2.357667014232502
InvDesFlow-AL-DPO,Na2MnSbSe4_relaxed.cif,0.9996084,-1.3666351622364346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MnSbSe4_relaxed.cif,-0.8068181,Na2MnSbSe4,5.0,1.224744871391589
InvDesFlow-AL-DPO,Na3MoF8_relaxed.cif,1.0015191,-0.9893023094976912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3MoF8_relaxed.cif,-2.8672917,Na3MoF8,3.0,2.309401076758503
InvDesFlow-AL-DPO,Nd6YHg2_relaxed.cif,-0.0006194487,-0.0090388163845996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6YHg2_relaxed.cif,-0.19512214,Nd6YHg2,5.444444444444445,1.892154040658489
InvDesFlow-AL-DPO,Nd4Sm2Ho5Er_relaxed.cif,-0.0003723465,-0.2894927579274586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Sm2Ho5Er_relaxed.cif,0.017538354,Nd4Sm2Ho5Er,12.0,0.0
InvDesFlow-AL-DPO,NaSbPd_relaxed.cif,-0.0017615147,-8.12404471239609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSbPd_relaxed.cif,-0.5260464,NaSbPd,6.0,1.8257418583505538
InvDesFlow-AL-DPO,Na7Al2Ag9_relaxed.cif,-0.0018941611,-1.0356265343486453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Al2Ag9_relaxed.cif,-0.086333066,Na7Al2Ag9,5.722222222222222,1.4834477692020767
InvDesFlow-AL-DPO,Nd13In3FeC_relaxed.cif,-3.5621226e-05,-0.0265746738316373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd13In3FeC_relaxed.cif,-0.19870006,Nd13In3FeC,2.5,2.3154073315749675
InvDesFlow-AL-DPO,Na3Ca(Cd5Hg)2_relaxed.cif,-0.0018512942,-0.1817656655357424,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ca(Cd5Hg)2_relaxed.cif,-0.17917468,Na3Ca(Cd5Hg)2,11.75,0.4330127018922193
InvDesFlow-AL-DPO,Nd2CdIr_relaxed.cif,7.811189e-05,-0.8801355261276025,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2CdIr_relaxed.cif,-0.5035292,Nd2CdIr,7.5,2.8722813232690143
InvDesFlow-AL-DPO,NdScTl2_relaxed.cif,-0.00079067796,-9.287620728260072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdScTl2_relaxed.cif,-0.34110084,NdScTl2,9.0,1.7320508075688772
InvDesFlow-AL-DPO,NaNd7S8_relaxed.cif,-0.00069647655,-1.97444337379141e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNd7S8_relaxed.cif,-2.235801,NaNd7S8,6.0,0.0
InvDesFlow-AL-DPO,Nb7SnH2_relaxed.cif,0.0013385192,-0.0317565776921407,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb7SnH2_relaxed.cif,-0.18461697,Nb7SnH2,3.8,3.6
InvDesFlow-AL-DPO,NaAsPd2_relaxed.cif,-0.0020336695,-0.0648017893996214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAsPd2_relaxed.cif,-0.35875833,NaAsPd2,5.75,0.4330127018922193
InvDesFlow-AL-DPO,NaZnCuBH8_relaxed.cif,0.99786866,-0.1224219801690322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZnCuBH8_relaxed.cif,-0.16787131,NaZnCuBH8,2.1666666666666665,1.4624940645653537
InvDesFlow-AL-DPO,Na3Tb3RhS8_relaxed.cif,0.45302382,-1.2669801600531544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Tb3RhS8_relaxed.cif,-1.756171,Na3Tb3RhS8,4.0,2.449489742783178
InvDesFlow-AL-DPO,NaH5Ir_relaxed.cif,-0.0014385581,-5.411369802391658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH5Ir_relaxed.cif,-0.2642902,NaH5Ir,3.7142857142857144,2.864276807966203
InvDesFlow-AL-DPO,Na5CaTl5_relaxed.cif,-0.0010877997,-0.2948845672915562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5CaTl5_relaxed.cif,-0.16608024,Na5CaTl5,7.2727272727272725,2.004127971368055
InvDesFlow-AL-DPO,NaTl2Ge_relaxed.cif,0.0008381903,-0.2347094202227747,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2Ge_relaxed.cif,-0.038268074,NaTl2Ge,5.25,2.277608394786075
InvDesFlow-AL-DPO,NaZnAgSn2_relaxed.cif,-0.00060515106,-0.0943615386004554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZnAgSn2_relaxed.cif,-0.11690737,NaZnAgSn2,5.4,1.3564659966250536
InvDesFlow-AL-DPO,Nd4NiSI2_relaxed.cif,-0.00043500215,-6.433251900456012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4NiSI2_relaxed.cif,-1.2861809,Nd4NiSI2,4.5,1.5
InvDesFlow-AL-DPO,Na3Cu5Cl12_relaxed.cif,0.99949145,-0.3650966183893406,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Cu5Cl12_relaxed.cif,-1.2508553,Na3Cu5Cl12,2.75,1.5124483462254175
InvDesFlow-AL-DPO,Na2ZnSiTe4_relaxed.cif,0.9984758,-0.3072780225642715,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ZnSiTe4_relaxed.cif,-0.59678185,Na2ZnSiTe4,3.0,1.0
InvDesFlow-AL-DPO,NaCe3Cd2_relaxed.cif,-0.000548061,-1.707204775128345,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCe3Cd2_relaxed.cif,-0.06923081,NaCe3Cd2,8.0,0.0
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InvDesFlow-AL-DPO,Na6ZrRhO7_relaxed.cif,1.0025474,-0.0960838888650848,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6ZrRhO7_relaxed.cif,-2.0335767,Na6ZrRhO7,2.1333333333333333,1.0873004286866725
InvDesFlow-AL-DPO,NaTbH_relaxed.cif,-0.0029561408,-2.057678746831114e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTbH_relaxed.cif,-0.7236024,NaTbH,6.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,NdBi5_relaxed.cif,0.00016836077,-6.105966564012223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdBi5_relaxed.cif,-0.34159902,NdBi5,4.666666666666667,0.4714045207910317
InvDesFlow-AL-DPO,Na4Dy2HoTmTe8_relaxed.cif,0.9993695,-0.2361578750090496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Dy2HoTmTe8_relaxed.cif,-1.4719722,Na4Dy2HoTmTe8,6.0,0.0
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InvDesFlow-AL-DPO,Na5MgInPb8_relaxed.cif,-0.0009644553,-7.566505438992417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5MgInPb8_relaxed.cif,-0.13488275,Na5MgInPb8,9.866666666666667,1.4544949486180951
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InvDesFlow-AL-DPO,NaLi5CrCl8_relaxed.cif,0.9983741,-2.3313078987034728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi5CrCl8_relaxed.cif,-1.9264574,NaLi5CrCl8,3.466666666666667,1.2578641509408806
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InvDesFlow-AL-DPO,NaNdHf3AgSe8_relaxed.cif,1.0008298,-0.0074191873139097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNdHf3AgSe8_relaxed.cif,-1.4839768,NaNdHf3AgSe8,4.142857142857143,1.2453996981544782
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InvDesFlow-AL-DPO,Nd2Mn(HgS4)2_relaxed.cif,0.9981495,-1.3826207082838137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Mn(HgS4)2_relaxed.cif,-1.2506406,Nd2Mn(HgS4)2,2.769230769230769,1.8873606379054302
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InvDesFlow-AL-DPO,Na4CuS4_relaxed.cif,1.0018799,-0.0300616157006182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4CuS4_relaxed.cif,-1.0516478,Na4CuS4,3.0555555555555554,1.64898023107287
InvDesFlow-AL-DPO,NbFeSi_relaxed.cif,0.00024273992,-1.0347049888566893e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbFeSi_relaxed.cif,-0.60736513,NbFeSi,7.0,2.160246899469287
InvDesFlow-AL-DPO,NaLi2PH2_relaxed.cif,1.0002369,-2.350726758199602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2PH2_relaxed.cif,-0.51547754,NaLi2PH2,1.5,0.7637626158259734
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InvDesFlow-AL-DPO,NaYbCu2F8_relaxed.cif,1.0023582,-1.226400088649373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaYbCu2F8_relaxed.cif,-2.729258,NaYbCu2F8,2.6666666666666665,2.6246692913372702
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InvDesFlow-AL-DPO,NaFe2H5_relaxed.cif,-0.00149877,-5.352571501007105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaFe2H5_relaxed.cif,-0.14243269,NaFe2H5,4.25,1.7853571071357126
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InvDesFlow-AL-DPO,NaTiSi_relaxed.cif,-0.0012444109,-1.740393634622061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTiSi_relaxed.cif,-0.3891601,NaTiSi,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,NdH2_relaxed.cif,0.0004846044,-5.135939057294664e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdH2_relaxed.cif,-0.68101406,NdH2,2.6666666666666665,0.9428090415820634
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InvDesFlow-AL-DPO,NaSrCd4_relaxed.cif,-0.0031230152,-4.74665761656891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrCd4_relaxed.cif,-0.2428877,NaSrCd4,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,NaIn4Pd_relaxed.cif,-0.0009621531,-0.2229673375298329,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn4Pd_relaxed.cif,-0.28129512,NaIn4Pd,4.333333333333333,3.34995854037363
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InvDesFlow-AL-DPO,NaLiTlIn_relaxed.cif,-0.0024061874,-5.615942060796785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiTlIn_relaxed.cif,-0.20315826,NaLiTlIn,7.0,3.3166247903554
InvDesFlow-AL-DPO,Na5AsAu2_relaxed.cif,-0.00264493,-1.1276125764761664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5AsAu2_relaxed.cif,-0.42928743,Na5AsAu2,5.25,1.6393596310755
InvDesFlow-AL-DPO,NaNd7Se8_relaxed.cif,-0.00039935857,-9.875844957234584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNd7Se8_relaxed.cif,-2.0156515,NaNd7Se8,6.0,0.0
InvDesFlow-AL-DPO,Na3IrO6_relaxed.cif,0.001654774,-0.2899849164171191,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3IrO6_relaxed.cif,-1.4963872,Na3IrO6,2.6,2.244994432064365
InvDesFlow-AL-DPO,Na2HfTi3S8_relaxed.cif,-0.0014047995,-1.091525938243406e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2HfTi3S8_relaxed.cif,-1.7070256,Na2HfTi3S8,4.285714285714286,1.4846149779161808
InvDesFlow-AL-DPO,Na2SnH10_relaxed.cif,-0.00015055388,-1.3860253932572444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SnH10_relaxed.cif,-0.11326763,Na2SnH10,3.076923076923077,3.7919253981126886
InvDesFlow-AL-DPO,Nd6Si2Te3As_relaxed.cif,0.00041350722,-5.2069653077863663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6Si2Te3As_relaxed.cif,-1.3729005,Nd6Si2Te3As,6.0,0.0
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InvDesFlow-AL-DPO,Na5Ag3F12_relaxed.cif,0.99914944,-0.4837894766768539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Ag3F12_relaxed.cif,-2.2812862,Na5Ag3F12,2.65,1.5256146302392357
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InvDesFlow-AL-DPO,NaSnHgAu_relaxed.cif,-0.0002098754,-0.6720593394516408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSnHgAu_relaxed.cif,-0.2009532,NaSnHgAu,8.0,0.0
InvDesFlow-AL-DPO,Na6Tl7In3Ag2_relaxed.cif,-0.0006568171,-0.0495316435104522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6Tl7In3Ag2_relaxed.cif,-0.11088741,Na6Tl7In3Ag2,7.166666666666667,2.852873794770615
InvDesFlow-AL-DPO,Nd2Re2Ge2C_relaxed.cif,-0.00055084005,-1.3172577860327628e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Re2Ge2C_relaxed.cif,-0.47598255,Nd2Re2Ge2C,2.2857142857142856,1.1605769149479943
InvDesFlow-AL-DPO,NdSc2Co_relaxed.cif,-0.0009219013,-0.5127645190817238,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdSc2Co_relaxed.cif,-0.22339347,NdSc2Co,3.5,2.179449471770337
InvDesFlow-AL-DPO,Na2HgRhF8_relaxed.cif,0.00083370507,-0.3397155678754839,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2HgRhF8_relaxed.cif,-2.2768586,Na2HgRhF8,2.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,NdEr2AlN_relaxed.cif,-0.0005351417,-1.461316649180389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdEr2AlN_relaxed.cif,-0.945704,NdEr2AlN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Na4Au15_relaxed.cif,-0.002213128,-4.300314757406818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Au15_relaxed.cif,-0.21898746,Na4Au15,8.578947368421053,1.2275688199674315
InvDesFlow-AL-DPO,NdHgPb2_relaxed.cif,-0.0020155646,-3.13071971244261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHgPb2_relaxed.cif,-0.38919985,NdHgPb2,12.0,0.0
InvDesFlow-AL-DPO,NaCdGaWO6_relaxed.cif,0.99311936,-3.954941850986679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCdGaWO6_relaxed.cif,-2.0669441,NaCdGaWO6,2.8,1.32664991614216
InvDesFlow-AL-DPO,NaAuCl2_relaxed.cif,-0.0006521642,-0.2876141872382369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAuCl2_relaxed.cif,-1.385351,NaAuCl2,2.5,2.0615528128088303
InvDesFlow-AL-DPO,NaDyGa4_relaxed.cif,-0.0016519129,4.06930298999968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaDyGa4_relaxed.cif,-0.3892656,NaDyGa4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Nb2V4GaSi_relaxed.cif,0.00036986545,-0.0226147966137565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2V4GaSi_relaxed.cif,-0.36433432,Nb2V4GaSi,4.625,4.270172713134681
InvDesFlow-AL-DPO,Nd6TlAg3_relaxed.cif,0.0016369224,-0.0319202688273863,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6TlAg3_relaxed.cif,-0.22424895,Nd6TlAg3,3.7,1.8466185312619388
InvDesFlow-AL-DPO,Nd8PtRh3Cl4_relaxed.cif,0.00029986724,-1.3871999860115036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8PtRh3Cl4_relaxed.cif,-1.4008783,Nd8PtRh3Cl4,4.5,1.5
InvDesFlow-AL-DPO,Na2LiTl4_relaxed.cif,-0.0011636652,-0.0061912802875497,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiTl4_relaxed.cif,-0.13648906,Na2LiTl4,7.285714285714286,2.4907993963089563
InvDesFlow-AL-DPO,Na4Hg(BiS2)5_relaxed.cif,0.4184982,-0.969379087918774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Hg(BiS2)5_relaxed.cif,-0.9258158,Na4Hg(BiS2)5,5.4,0.8
InvDesFlow-AL-DPO,NaLiIrF6_relaxed.cif,0.9997604,-1.984166079197932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiIrF6_relaxed.cif,-2.4902704,NaLiIrF6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,NaTlHg2(BiPb)2_relaxed.cif,-0.0020422712,-0.007572366774354,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlHg2(BiPb)2_relaxed.cif,-0.08739746,NaTlHg2(BiPb)2,8.0,0.0
InvDesFlow-AL-DPO,Na3La2Nd3S8_relaxed.cif,-0.00019646809,-3.6838435446622704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3La2Nd3S8_relaxed.cif,-2.1805892,Na3La2Nd3S8,6.0,0.0
InvDesFlow-AL-DPO,NaZr(AgCl2)4_relaxed.cif,1.0005625,-0.4392598064481011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZr(AgCl2)4_relaxed.cif,-1.419606,NaZr(AgCl2)4,2.5,1.5923926292577109
InvDesFlow-AL-DPO,Nd2CoCuN_relaxed.cif,-0.0013539605,-1.3711365356650374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2CoCuN_relaxed.cif,-0.674973,Nd2CoCuN,3.2,2.4
InvDesFlow-AL-DPO,NaSrMgCdPb2_relaxed.cif,-0.002156973,-0.019542500249706,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrMgCdPb2_relaxed.cif,-0.2922206,NaSrMgCdPb2,7.5,3.095695936834452
InvDesFlow-AL-DPO,NaEr3Tl2F12_relaxed.cif,1.001807,-0.7151594227507321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEr3Tl2F12_relaxed.cif,-3.7835543,NaEr3Tl2F12,2.7777777777777777,1.5830896498638898
InvDesFlow-AL-DPO,Na3CuO2_relaxed.cif,0.9996458,-1.7804530301392394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3CuO2_relaxed.cif,-1.2937866,Na3CuO2,2.3333333333333335,1.1055415967851334
InvDesFlow-AL-DPO,NaMgCdSn2_relaxed.cif,-0.0017619766,-0.5913969090577849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMgCdSn2_relaxed.cif,-0.11901623,NaMgCdSn2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Na4Li2InHg2Pb3_relaxed.cif,-0.0017286576,-0.039458820665589,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Li2InHg2Pb3_relaxed.cif,-0.23187675,Na4Li2InHg2Pb3,6.583333333333333,3.3029868637677353
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InvDesFlow-AL-DPO,Nb3InH_relaxed.cif,-0.00033234805,-0.8860146635443846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3InH_relaxed.cif,-0.15488158,Nb3InH,4.8,3.919183588453085
InvDesFlow-AL-DPO,NaLiEuPd_relaxed.cif,-0.00089935213,-1.124348080704614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiEuPd_relaxed.cif,-0.26339477,NaLiEuPd,8.0,0.0
InvDesFlow-AL-DPO,NaPb_relaxed.cif,1.0003492,-0.5580905629064201,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPb_relaxed.cif,-0.18703635,NaPb,12.0,0.0
InvDesFlow-AL-DPO,Na2Li4H3Rh_relaxed.cif,0.9968436,-0.274055288349128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Li4H3Rh_relaxed.cif,-0.2776064,Na2Li4H3Rh,2.2,0.8717797887081348
InvDesFlow-AL-DPO,Na4V2Sn2O11_relaxed.cif,0.9995185,-1.1532276162557913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4V2Sn2O11_relaxed.cif,-2.1938267,Na4V2Sn2O11,2.736842105263158,1.481183924154767
InvDesFlow-AL-DPO,NdScRh_relaxed.cif,-0.00037076324,-1.771837485039639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdScRh_relaxed.cif,-0.6019816,NdScRh,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Nd2LuAl_relaxed.cif,-7.9441816e-05,-8.670180512876965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2LuAl_relaxed.cif,-0.16905817,Nd2LuAl,12.0,0.0
InvDesFlow-AL-DPO,Na3Pr(DySe3)2_relaxed.cif,0.9999943,-8.612972359387701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Pr(DySe3)2_relaxed.cif,-1.826083,Na3Pr(DySe3)2,6.0,0.0
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InvDesFlow-AL-DPO,Na2MnGaI6_relaxed.cif,1.000685,-0.0831520949058843,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MnGaI6_relaxed.cif,-0.9431349,Na2MnGaI6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,Nd3Ho3AlIn2_relaxed.cif,0.00017272681,-6.872156804156305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Ho3AlIn2_relaxed.cif,-0.3306449,Nd3Ho3AlIn2,5.0,2.581988897471611
InvDesFlow-AL-DPO,Nd6CoPt2_relaxed.cif,0.00011160597,-8.225154387123442e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6CoPt2_relaxed.cif,-0.5636828,Nd6CoPt2,3.5555555555555554,1.3425606637327303
InvDesFlow-AL-DPO,NaRhI4_relaxed.cif,0.99912703,-8.846266553128862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaRhI4_relaxed.cif,-0.6945846,NaRhI4,3.0,2.160246899469287
InvDesFlow-AL-DPO,Nb2MoRh_relaxed.cif,0.0015027374,-2.169625117264062,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2MoRh_relaxed.cif,-0.28639764,Nb2MoRh,8.0,0.0
InvDesFlow-AL-DPO,NaCa2(AgCl2)3_relaxed.cif,0.004266087,-0.8580166262415203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCa2(AgCl2)3_relaxed.cif,-1.7303033,NaCa2(AgCl2)3,3.5,0.8660254037844386
InvDesFlow-AL-DPO,Nd2ScAg3_relaxed.cif,0.00015745685,-0.0273833216261016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2ScAg3_relaxed.cif,-0.27085018,Nd2ScAg3,7.166666666666667,1.4624940645653537
InvDesFlow-AL-DPO,Na4Tb3RhO8_relaxed.cif,0.9980848,-1.4129981388500976e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Tb3RhO8_relaxed.cif,-2.7239258,Na4Tb3RhO8,4.5,1.5
InvDesFlow-AL-DPO,Na5LiCdSn5_relaxed.cif,0.17449477,-0.3214885040649773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5LiCdSn5_relaxed.cif,-0.23397917,Na5LiCdSn5,8.0,2.8284271247461903
InvDesFlow-AL-DPO,Na2MoF7_relaxed.cif,1.0021774,-0.1339959268187774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MoF7_relaxed.cif,-2.8716013,Na2MoF7,2.3,1.7349351572897471
InvDesFlow-AL-DPO,Na6Hg13Bi_relaxed.cif,-0.003951993,-0.0328240281171384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6Hg13Bi_relaxed.cif,-0.2021276,Na6Hg13Bi,8.25,1.9968725547715858
InvDesFlow-AL-DPO,Nd3Ho5S12_relaxed.cif,0.99934995,-0.0266815152753488,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Ho5S12_relaxed.cif,-2.4047813,Nd3Ho5S12,5.25,1.5771810295587503
InvDesFlow-AL-DPO,NdGaO3_relaxed.cif,0.999382,-0.3188534466575246,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGaO3_relaxed.cif,-3.0926032,NdGaO3,2.6,2.244994432064365
InvDesFlow-AL-DPO,Na2LiTl2CdSn_relaxed.cif,-0.0001995638,-0.9993550609037328,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiTl2CdSn_relaxed.cif,-0.14898464,Na2LiTl2CdSn,7.714285714285714,0.4517539514526256
InvDesFlow-AL-DPO,NaTb2TeSe2_relaxed.cif,0.99740493,-0.030269139480925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTb2TeSe2_relaxed.cif,-1.7935836,NaTb2TeSe2,6.0,0.0
InvDesFlow-AL-DPO,NaAlAgSe3_relaxed.cif,0.99874413,-0.469468151292575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAlAgSe3_relaxed.cif,-0.95871174,NaAlAgSe3,3.0,1.0
InvDesFlow-AL-DPO,Na5Zr(BiSe4)2_relaxed.cif,0.99932086,-1.0808775737699997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Zr(BiSe4)2_relaxed.cif,-1.1145281,Na5Zr(BiSe4)2,5.375,0.8569568250501305
InvDesFlow-AL-DPO,Nd2PtI_relaxed.cif,-1.6331673e-05,-0.2057828864180169,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2PtI_relaxed.cif,-1.2385521,Nd2PtI,4.5,1.5
InvDesFlow-AL-DPO,NaAgPb_relaxed.cif,-0.00034159422,-1.0159546422708037,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAgPb_relaxed.cif,-0.114417106,NaAgPb,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Na3CdSn2Hg2(BiSb)2_relaxed.cif,0.00018043071,-0.0266288684501875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3CdSn2Hg2(BiSb)2_relaxed.cif,-0.18995057,Na3CdSn2Hg2(BiSb)2,5.75,2.203217344400381
InvDesFlow-AL-DPO,NbAsS6_relaxed.cif,1.0003058,-0.2366209516294761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbAsS6_relaxed.cif,-0.8243655,NbAsS6,1.5625,0.8637671850678283
InvDesFlow-AL-DPO,Na8AgF9_relaxed.cif,1.0001379,-0.255369814071151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na8AgF9_relaxed.cif,-2.7271714,Na8AgF9,6.0,0.0
InvDesFlow-AL-DPO,Nd6As2HBr3_relaxed.cif,-0.00067140535,-0.7877938344277094,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6As2HBr3_relaxed.cif,-1.4550931,Nd6As2HBr3,3.8333333333333335,2.266911751455907
InvDesFlow-AL-DPO,Nd2YErS4_relaxed.cif,-0.0012977012,-9.31056554537636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2YErS4_relaxed.cif,-2.2629154,Nd2YErS4,6.0,0.0
InvDesFlow-AL-DPO,NbMoW7_relaxed.cif,0.00023839995,-6.700276734439511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbMoW7_relaxed.cif,-0.039689913,NbMoW7,8.0,0.0
InvDesFlow-AL-DPO,NaAg2Au_relaxed.cif,-0.0027345791,-1.0798653482530777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAg2Au_relaxed.cif,-0.15347213,NaAg2Au,12.0,0.0
InvDesFlow-AL-DPO,NaBeSi_relaxed.cif,1.0082287,-1.2684556925309458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBeSi_relaxed.cif,-0.02777183,NaBeSi,5.0,0.816496580927726
InvDesFlow-AL-DPO,NaInRh4_relaxed.cif,-0.002671942,-0.6096133820906062,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaInRh4_relaxed.cif,-0.020500526,NaInRh4,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,NaLi2VCl6_relaxed.cif,0.0017096587,-1.488309603905792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2VCl6_relaxed.cif,-1.9140182,NaLi2VCl6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,Nd10Mg5Sn3_relaxed.cif,0.0001389347,-0.0097728247833819,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd10Mg5Sn3_relaxed.cif,-0.33170432,Nd10Mg5Sn3,11.944444444444445,0.2290614236454256
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InvDesFlow-AL-DPO,Na2In_relaxed.cif,-0.0016224459,-8.257077166247035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2In_relaxed.cif,-0.016368672,Na2In,8.0,0.0
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InvDesFlow-AL-DPO,NaSm5Te6_relaxed.cif,0.99655426,-7.004025004426605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSm5Te6_relaxed.cif,-1.5295006,NaSm5Te6,6.0,0.0
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InvDesFlow-AL-DPO,NaBi2Te2O7_relaxed.cif,0.9988338,-0.7523038192515027,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBi2Te2O7_relaxed.cif,-1.68587,NaBi2Te2O7,2.0,1.4142135623730951
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InvDesFlow-AL-DPO,Na2IrF7_relaxed.cif,0.99913526,-0.8481772994133366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2IrF7_relaxed.cif,-2.3649611,Na2IrF7,2.6,2.4576411454889016
InvDesFlow-AL-DPO,Na3HgI5_relaxed.cif,0.9991555,-0.1445030332773646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3HgI5_relaxed.cif,-1.1182562,Na3HgI5,3.7777777777777777,1.8121673811444545
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InvDesFlow-AL-DPO,NaZn3O4_relaxed.cif,0.999326,-0.1829164775899396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZn3O4_relaxed.cif,-1.6765882,NaZn3O4,3.75,1.299038105676658
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InvDesFlow-AL-DPO,Na2NiPbF8_relaxed.cif,0.9996848,-1.2033425714634096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2NiPbF8_relaxed.cif,-2.522412,Na2NiPbF8,2.6666666666666665,1.9720265943665387
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InvDesFlow-AL-DPO,NaSr2TlZnIn_relaxed.cif,-0.00012849271,-1.0453040414953045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr2TlZnIn_relaxed.cif,-0.27651376,NaSr2TlZnIn,4.166666666666667,3.2360813064912666
InvDesFlow-AL-DPO,NdHg3Ge_relaxed.cif,-0.00036159903,-0.0416057570915774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHg3Ge_relaxed.cif,-0.30835995,NdHg3Ge,5.4,2.0591260281974
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InvDesFlow-AL-DPO,NbZnCo2_relaxed.cif,0.00011874735,-8.277294876315194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbZnCo2_relaxed.cif,-0.18565732,NbZnCo2,12.0,0.0
InvDesFlow-AL-DPO,Nb4Sn3Pt_relaxed.cif,0.0007176697,-0.0317869871546593,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb4Sn3Pt_relaxed.cif,-0.2965796,Nb4Sn3Pt,8.0625,1.71277370075559
InvDesFlow-AL-DPO,Na4TiAg3BiS11_relaxed.cif,1.0001948,-0.0647800119509432,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4TiAg3BiS11_relaxed.cif,-0.937237,Na4TiAg3BiS11,2.35,1.3518505834595773
InvDesFlow-AL-DPO,NdCuSi_relaxed.cif,-0.00016439334,-9.27054809339084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCuSi_relaxed.cif,-0.61556864,NdCuSi,6.0,4.242640687119285
InvDesFlow-AL-DPO,NaNd(AsPt)2_relaxed.cif,-0.00037197024,-3.28399984333957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNd(AsPt)2_relaxed.cif,-0.8821887,NaNd(AsPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,NbBr7_relaxed.cif,1.0015118,-0.169852163479799,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbBr7_relaxed.cif,-1.091172,NbBr7,1.5,1.3228756555322954
InvDesFlow-AL-DPO,NdPAu_relaxed.cif,-0.0005548969,-1.0752258438142404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdPAu_relaxed.cif,-1.0267017,NdPAu,6.0,4.242640687119285
InvDesFlow-AL-DPO,NaGa4PdAu2_relaxed.cif,-0.00055991486,-0.7058322770417503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaGa4PdAu2_relaxed.cif,-0.37732983,NaGa4PdAu2,5.0,3.082207001484488
InvDesFlow-AL-DPO,NaGaHg8_relaxed.cif,-0.0023063272,-0.1973571159909952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaGaHg8_relaxed.cif,-0.08508845,NaGaHg8,5.8,3.54400902933387
InvDesFlow-AL-DPO,Nd2Al4PtAu3_relaxed.cif,0.00012935698,-0.0226164223083908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Al4PtAu3_relaxed.cif,-0.8427992,Nd2Al4PtAu3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Na3(FeO)2_relaxed.cif,0.87074304,-1.6510668683974025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3(FeO)2_relaxed.cif,-0.99554527,Na3(FeO)2,2.0,0.0
InvDesFlow-AL-DPO,Nd9Zn2_relaxed.cif,-0.00017561764,-0.0328711027569517,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd9Zn2_relaxed.cif,-0.046199605,Nd9Zn2,4.545454545454546,2.606412943060264
InvDesFlow-AL-DPO,Na2TlRuF8_relaxed.cif,0.9977435,-2.1577943031553585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2TlRuF8_relaxed.cif,-2.48027,Na2TlRuF8,2.6666666666666665,2.0548046676563256
InvDesFlow-AL-DPO,NdEuTl2_relaxed.cif,-8.152798e-05,-4.9088899710985647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdEuTl2_relaxed.cif,-0.3734361,NdEuTl2,8.0,0.0
InvDesFlow-AL-DPO,NaSr(SnAu)2_relaxed.cif,-0.00027137995,-3.1739839239188026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr(SnAu)2_relaxed.cif,-0.5338224,NaSr(SnAu)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,NaSrCd_relaxed.cif,-0.0011712238,-0.251990043258639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrCd_relaxed.cif,-0.18783146,NaSrCd,4.0,1.4142135623730951
InvDesFlow-AL-DPO,NaLaS2_relaxed.cif,-0.00056761503,-0.0071750078081474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLaS2_relaxed.cif,-2.117045,NaLaS2,6.0,0.0
InvDesFlow-AL-DPO,Na4Nd3InS8_relaxed.cif,1.0012201,-1.2412474940478624e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Nd3InS8_relaxed.cif,-1.815127,Na4Nd3InS8,5.625,0.4841229182759271
InvDesFlow-AL-DPO,NdHoCuPd_relaxed.cif,7.4751675e-05,-0.9073592713032564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHoCuPd_relaxed.cif,-0.5184134,NdHoCuPd,8.0,0.0
InvDesFlow-AL-DPO,Na4CdIn3_relaxed.cif,-0.0031396262,-1.0574068310203194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4CdIn3_relaxed.cif,-0.13373885,Na4CdIn3,12.0,0.0
InvDesFlow-AL-DPO,Nb6AsIr_relaxed.cif,0.00023613125,-1.1445969016114245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb6AsIr_relaxed.cif,-0.39057797,Nb6AsIr,4.5,4.330127018922194
InvDesFlow-AL-DPO,Na3Cd4Pb3_relaxed.cif,-0.001326248,-0.6076427832232167,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Cd4Pb3_relaxed.cif,-0.12474927,Na3Cd4Pb3,6.6,3.2
InvDesFlow-AL-DPO,Na2SrCeTe4_relaxed.cif,0.9997517,-7.196033842914715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SrCeTe4_relaxed.cif,-1.4775064,Na2SrCeTe4,5.75,0.4330127018922193
InvDesFlow-AL-DPO,Nd2GeI2_relaxed.cif,0.0007157028,-5.9589762540440885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GeI2_relaxed.cif,-1.4078639,Nd2GeI2,4.8,1.469693845669907
InvDesFlow-AL-DPO,Na3HoScCrS6_relaxed.cif,1.0004048,-0.0455699295481366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3HoScCrS6_relaxed.cif,-1.7275591,Na3HoScCrS6,4.5,1.5
InvDesFlow-AL-DPO,Na2LiSn3_relaxed.cif,-1.8145889e-05,-0.0412769295609984,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiSn3_relaxed.cif,-0.24946386,Na2LiSn3,11.583333333333334,0.9537935951882998
InvDesFlow-AL-DPO,NaLiCd4InAu_relaxed.cif,-0.0026412085,-5.8732012861742644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiCd4InAu_relaxed.cif,-0.22039166,NaLiCd4InAu,6.625,2.315032397181517
InvDesFlow-AL-DPO,Nb3H4_relaxed.cif,0.00011027604,-0.0259203392922719,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3H4_relaxed.cif,-0.27063194,Nb3H4,4.857142857142857,0.8329931278350429
InvDesFlow-AL-DPO,Na3Li2FeH10_relaxed.cif,0.9986434,-2.214592585573264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Li2FeH10_relaxed.cif,-0.29036397,Na3Li2FeH10,2.75,1.984313483298443
InvDesFlow-AL-DPO,NaScTlCd5Ga2_relaxed.cif,-0.0012608506,-0.0276275656632076,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaScTlCd5Ga2_relaxed.cif,-0.18718906,NaScTlCd5Ga2,8.4,2.1540659228538015
InvDesFlow-AL-DPO,Na3Cd2Pb3_relaxed.cif,-0.0036256574,-0.03594959950848,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Cd2Pb3_relaxed.cif,-0.14082634,Na3Cd2Pb3,12.0,0.0
InvDesFlow-AL-DPO,Na3Dy3NbTe8_relaxed.cif,0.99952066,-6.299714876630135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Dy3NbTe8_relaxed.cif,-1.355709,Na3Dy3NbTe8,4.8,1.4696938456699067
InvDesFlow-AL-DPO,NdGa4Ni_relaxed.cif,-0.0015131496,-7.771955089797759e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGa4Ni_relaxed.cif,-0.55808103,NdGa4Ni,5.833333333333333,3.3374973990834644
InvDesFlow-AL-DPO,Na3MnI6_relaxed.cif,0.9991586,-0.4859619591421652,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3MnI6_relaxed.cif,-1.1165713,Na3MnI6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Na3PtF7_relaxed.cif,1.0001705,-0.6999457993068483,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3PtF7_relaxed.cif,-2.464808,Na3PtF7,1.6363636363636365,1.4937887931959075
InvDesFlow-AL-DPO,NaLuF4_relaxed.cif,1.0008093,-1.7049182169264876,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLuF4_relaxed.cif,-4.059844,NaLuF4,3.0,2.160246899469287
InvDesFlow-AL-DPO,NaSr(TlI3)2_relaxed.cif,1.0008233,-0.7970244936480938,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr(TlI3)2_relaxed.cif,-1.2140163,NaSr(TlI3)2,4.8,0.9797958971132713
InvDesFlow-AL-DPO,NdScPd2_relaxed.cif,-4.2505562e-05,-0.623505007546591,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdScPd2_relaxed.cif,-0.82754683,NdScPd2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Na2InGaAu2_relaxed.cif,-0.0018382743,-0.3870265311372564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2InGaAu2_relaxed.cif,-0.34922874,Na2InGaAu2,4.0,0.0
InvDesFlow-AL-DPO,Nd3TmSc5_relaxed.cif,-0.00093263015,-0.7515830047690585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3TmSc5_relaxed.cif,0.011397243,Nd3TmSc5,11.333333333333334,0.6666666666666666
InvDesFlow-AL-DPO,NaIn11_relaxed.cif,-0.0014510155,-0.3158584372423558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn11_relaxed.cif,-0.0481209,NaIn11,12.0,0.0
InvDesFlow-AL-DPO,Nd13Sm_relaxed.cif,-0.00013579428,-0.0554245841537763,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd13Sm_relaxed.cif,0.014868766,Nd13Sm,12.0,0.0
InvDesFlow-AL-DPO,NaSnHg2_relaxed.cif,-0.0010113604,-0.995278767446792,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSnHg2_relaxed.cif,-0.14331564,NaSnHg2,8.0,0.0
InvDesFlow-AL-DPO,Na3H4Pd5_relaxed.cif,-0.00211782,-10.176800945775025,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3H4Pd5_relaxed.cif,-0.25282967,Na3H4Pd5,3.1666666666666665,2.1147629234082537
InvDesFlow-AL-DPO,Na3In9Sn2_relaxed.cif,0.0003697239,-7.152803964570928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3In9Sn2_relaxed.cif,-0.091676936,Na3In9Sn2,5.214285714285714,1.5665508713900933
InvDesFlow-AL-DPO,NaTl7Sn2_relaxed.cif,0.0022141635,-0.0058730853727477,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl7Sn2_relaxed.cif,-0.024470747,NaTl7Sn2,10.4,2.973213749463701
InvDesFlow-AL-DPO,Na4Li4GaF11_relaxed.cif,1.0013386,-0.2470004551169879,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Li4GaF11_relaxed.cif,-3.0474398,Na4Li4GaF11,3.05,1.2031209415515964
InvDesFlow-AL-DPO,Na2HgBiPb_relaxed.cif,-0.00163671,3.603832810077796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2HgBiPb_relaxed.cif,-0.25180435,Na2HgBiPb,5.2,2.9933259094191533
InvDesFlow-AL-DPO,Na2Sm3(GaAu2)2_relaxed.cif,-0.00017750263,-0.6079399613614137,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Sm3(GaAu2)2_relaxed.cif,-0.6683737,Na2Sm3(GaAu2)2,6.545454545454546,2.965364805509107
InvDesFlow-AL-DPO,NaSn8_relaxed.cif,0.00041259825,-0.3159734378347624,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSn8_relaxed.cif,-0.01861626,NaSn8,8.666666666666666,2.1081851067789192
InvDesFlow-AL-DPO,NdMg4Mn2MoO12_relaxed.cif,0.9991003,-0.340780605186156,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMg4Mn2MoO12_relaxed.cif,-2.538449,NdMg4Mn2MoO12,3.35,1.1079259903080168
InvDesFlow-AL-DPO,NaSn2Au5_relaxed.cif,-0.00034736842,-2.9896105064930034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSn2Au5_relaxed.cif,-0.24385673,NaSn2Au5,7.75,1.299038105676658
InvDesFlow-AL-DPO,Nd3In2Hg_relaxed.cif,0.00025641918,-1.1528267176594944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3In2Hg_relaxed.cif,-0.42386547,Nd3In2Hg,9.333333333333334,1.4907119849998596
InvDesFlow-AL-DPO,NaIn6_relaxed.cif,-0.0011095591,-4.8447120690996577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn6_relaxed.cif,-0.09254501,NaIn6,7.928571428571429,2.5485089678444677
InvDesFlow-AL-DPO,Na2N3O5F4_relaxed.cif,1.0026902,-1.5125274495708008,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2N3O5F4_relaxed.cif,-1.479024,Na2N3O5F4,1.8571428571428572,0.9147320339189784
InvDesFlow-AL-DPO,Na3Sr4HoTe8_relaxed.cif,1.0012321,-7.15166104346294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Sr4HoTe8_relaxed.cif,-1.617351,Na3Sr4HoTe8,6.0,0.0
InvDesFlow-AL-DPO,NdEr2(GaCu)2_relaxed.cif,-0.00054047257,-0.5659607128364934,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdEr2(GaCu)2_relaxed.cif,-0.47883654,NdEr2(GaCu)2,5.428571428571429,3.736199094463434
InvDesFlow-AL-DPO,Na2YScCl8_relaxed.cif,0.9988128,-0.0067490711347344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2YScCl8_relaxed.cif,-2.4808135,Na2YScCl8,3.0,1.632993161855452
InvDesFlow-AL-DPO,Na3In2(ICl4)3_relaxed.cif,0.99898136,-0.1326111131237826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3In2(ICl4)3_relaxed.cif,-1.3459613,Na3In2(ICl4)3,2.35,1.2359207094308275
InvDesFlow-AL-DPO,Na4In5AuS10_relaxed.cif,0.9992875,-0.0619244338360938,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4In5AuS10_relaxed.cif,-1.0030683,Na4In5AuS10,3.1,0.8888194417315589
InvDesFlow-AL-DPO,Na2Mg2RhO6_relaxed.cif,0.9969468,-2.3396624250541002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Mg2RhO6_relaxed.cif,-2.0189593,Na2Mg2RhO6,4.363636363636363,1.4937887931959075
InvDesFlow-AL-DPO,NaLi(SbPt)2_relaxed.cif,-0.003906861,-9.436387144875872e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi(SbPt)2_relaxed.cif,-0.6223297,NaLi(SbPt)2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,NaLiTlBi_relaxed.cif,1.0008893,-1.020205702093192e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiTlBi_relaxed.cif,-0.34516156,NaLiTlBi,8.0,0.0
InvDesFlow-AL-DPO,NbZnCoRu_relaxed.cif,0.0002411902,-5.8379717286070975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbZnCoRu_relaxed.cif,-0.21361269,NbZnCoRu,8.0,0.0
InvDesFlow-AL-DPO,NdEr2(TmTe2)3_relaxed.cif,0.00042840093,-1.447222521683875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdEr2(TmTe2)3_relaxed.cif,-1.4244307,NdEr2(TmTe2)3,6.0,0.0
InvDesFlow-AL-DPO,NaV2O2F5_relaxed.cif,1.0017726,-0.8559739906589335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaV2O2F5_relaxed.cif,-2.8791463,NaV2O2F5,1.6,0.9165151389911679
InvDesFlow-AL-DPO,Nb5InF14_relaxed.cif,0.0022648051,-0.0421804709738404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb5InF14_relaxed.cif,-2.7194383,Nb5InF14,3.1,1.6401219466856727
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InvDesFlow-AL-DPO,NaYCd6O8_relaxed.cif,0.004362814,-1.0132575670289914,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaYCd6O8_relaxed.cif,-1.7515873,NaYCd6O8,6.0,0.0
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InvDesFlow-AL-DPO,NaTlSn2Pb_relaxed.cif,0.00051111355,-0.0415356392417162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlSn2Pb_relaxed.cif,-0.080119304,NaTlSn2Pb,8.4,4.029888335921977
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InvDesFlow-AL-DPO,Nb6CoIr_relaxed.cif,0.00056362525,-1.19462882112207e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb6CoIr_relaxed.cif,-0.25767124,Nb6CoIr,4.5,4.330127018922194
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InvDesFlow-AL-DPO,Nd7P2Se_relaxed.cif,-0.00068940595,-0.0071141675745774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd7P2Se_relaxed.cif,-1.0678664,Nd7P2Se,3.6,2.2
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InvDesFlow-AL-DPO,Na2PrTe4As_relaxed.cif,0.9993067,-0.1911100794259254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2PrTe4As_relaxed.cif,-1.0276595,Na2PrTe4As,3.25,2.0463381929681126
InvDesFlow-AL-DPO,Nd5Er2_relaxed.cif,-7.453933e-05,-0.3036928983118037,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5Er2_relaxed.cif,0.014098942,Nd5Er2,12.0,0.0
InvDesFlow-AL-DPO,NaCaRh3PbO8_relaxed.cif,0.9976373,-1.7358169204831692e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaRh3PbO8_relaxed.cif,-1.6614288,NaCaRh3PbO8,3.642857142857143,1.540275618060559
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InvDesFlow-AL-DPO,NdMgPd2_relaxed.cif,0.0003116764,-0.625545558069253,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMgPd2_relaxed.cif,-0.7043247,NdMgPd2,8.0,0.0
InvDesFlow-AL-DPO,NaMnBr4_relaxed.cif,0.9983599,-0.1162994926216591,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMnBr4_relaxed.cif,-1.3763999,NaMnBr4,2.3333333333333335,2.0138409955990952
InvDesFlow-AL-DPO,Nd2Ni2Pb_relaxed.cif,-0.00025298074,-5.962953747777424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Ni2Pb_relaxed.cif,-0.45257467,Nd2Ni2Pb,3.6,2.2449944320643644
InvDesFlow-AL-DPO,Na4Al2Cd2InSb_relaxed.cif,-0.0010036528,-0.1696818369300571,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Al2Cd2InSb_relaxed.cif,-0.21004497,Na4Al2Cd2InSb,4.5,2.6551836094703507
InvDesFlow-AL-DPO,NaTl2OsO8_relaxed.cif,1.005365,-0.0603927285371125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2OsO8_relaxed.cif,-1.2651732,NaTl2OsO8,2.4166666666666665,1.6051133570215186
InvDesFlow-AL-DPO,Nb5Re_relaxed.cif,0.00077157095,-5.730905330981722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb5Re_relaxed.cif,-0.121356234,Nb5Re,8.0,0.0
InvDesFlow-AL-DPO,Na5Tl6Cd_relaxed.cif,-0.00079105794,-7.93903402706842e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Tl6Cd_relaxed.cif,-0.105933726,Na5Tl6Cd,8.666666666666666,1.4907119849998596
InvDesFlow-AL-DPO,NbZnReRu_relaxed.cif,-6.946921e-05,-0.0373465399124235,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbZnReRu_relaxed.cif,-0.15051913,NbZnReRu,8.25,0.6614378277661477
InvDesFlow-AL-DPO,Nb5InPd3_relaxed.cif,0.001142282,-0.0176969321069844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb5InPd3_relaxed.cif,-0.26397514,Nb5InPd3,10.444444444444445,1.1653431646335017
InvDesFlow-AL-DPO,Nd2MgCd2Cu9_relaxed.cif,-0.0015388876,-0.0194717409929168,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2MgCd2Cu9_relaxed.cif,-0.18116362,Nd2MgCd2Cu9,7.071428571428571,4.802741564004069
InvDesFlow-AL-DPO,Nd6SnIr2Se3_relaxed.cif,0.001058802,-7.983588101971389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6SnIr2Se3_relaxed.cif,-1.4536488,Nd6SnIr2Se3,5.5,1.118033988749895
InvDesFlow-AL-DPO,NaEr2Fe_relaxed.cif,-0.00074358284,-0.2927193116059583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEr2Fe_relaxed.cif,0.114466816,NaEr2Fe,5.0,1.7320508075688772
InvDesFlow-AL-DPO,NaSmSe2_relaxed.cif,0.9998224,-1.8255976606125786e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSmSe2_relaxed.cif,-1.7977258,NaSmSe2,6.0,0.0
InvDesFlow-AL-DPO,Nd3Ag2Hg3_relaxed.cif,6.656349e-05,-0.269136237289888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Ag2Hg3_relaxed.cif,-0.41211325,Nd3Ag2Hg3,6.0,3.122498999199199
InvDesFlow-AL-DPO,Na2MgIn6_relaxed.cif,-0.0014210604,-1.201686898227247e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgIn6_relaxed.cif,-0.11515321,Na2MgIn6,6.0,1.632993161855452
InvDesFlow-AL-DPO,NaSnH4_relaxed.cif,1.0018481,-0.95829689311498,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSnH4_relaxed.cif,-0.10128354,NaSnH4,2.3333333333333335,2.0138409955990957
InvDesFlow-AL-DPO,Na4SbO5_relaxed.cif,1.0011959,-0.0498717309511087,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4SbO5_relaxed.cif,-1.9369805,Na4SbO5,3.0,2.0
InvDesFlow-AL-DPO,NaCe2Ir_relaxed.cif,-0.00016598403,-0.2120790448788414,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCe2Ir_relaxed.cif,-0.28551847,NaCe2Ir,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Nb2CrPd10_relaxed.cif,0.00013819337,-0.0209023622247242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2CrPd10_relaxed.cif,-0.309925,Nb2CrPd10,12.0,0.0
InvDesFlow-AL-DPO,NaEuCdSn_relaxed.cif,-0.00075635314,-1.2345730122436804,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEuCdSn_relaxed.cif,-0.42937037,NaEuCdSn,8.0,0.0
InvDesFlow-AL-DPO,Na3TlCd5Hg2_relaxed.cif,-0.0023738667,-0.310155568875701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3TlCd5Hg2_relaxed.cif,-0.12941292,Na3TlCd5Hg2,6.636363636363637,0.8813963377120598
InvDesFlow-AL-DPO,NaCaF4_relaxed.cif,0.9990053,-0.1398930026442499,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaF4_relaxed.cif,-3.170723,NaCaF4,4.666666666666667,1.8856180831641265
InvDesFlow-AL-DPO,Na2SnH9O2_relaxed.cif,0.9992254,-1.1288440070519727,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SnH9O2_relaxed.cif,-0.71864426,Na2SnH9O2,1.2142857142857142,0.41032590332414487
InvDesFlow-AL-DPO,NaIn8Bi3Pt2_relaxed.cif,-0.0007776134,-0.0179654061601553,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn8Bi3Pt2_relaxed.cif,-0.23308638,NaIn8Bi3Pt2,4.214285714285714,2.5404884633969624
InvDesFlow-AL-DPO,NaMgSb2MoO9_relaxed.cif,0.9987136,-0.1338016711946626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMgSb2MoO9_relaxed.cif,-2.092343,NaMgSb2MoO9,3.2857142857142856,1.2777531299998799
InvDesFlow-AL-DPO,NdIn3Hg11_relaxed.cif,-0.0027036965,-0.0200839855842659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdIn3Hg11_relaxed.cif,-0.16274075,NdIn3Hg11,6.733333333333333,1.569146972791976
InvDesFlow-AL-DPO,NaLiH5Ru2_relaxed.cif,-0.0023057945,-7.484849458067392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiH5Ru2_relaxed.cif,-0.29428256,NaLiH5Ru2,4.444444444444445,3.337034981706935
InvDesFlow-AL-DPO,Nb3Ir_relaxed.cif,0.0016270429,-2.274023370009835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3Ir_relaxed.cif,-0.35429054,Nb3Ir,8.0,0.0
InvDesFlow-AL-DPO,NaLiCrH4F11_relaxed.cif,1.0005378,-0.1427725714123813,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiCrH4F11_relaxed.cif,-2.321935,NaLiCrH4F11,1.8333333333333333,1.8027756377319946
InvDesFlow-AL-DPO,NbGaNi4_relaxed.cif,-0.0009397343,-1.0474314924401889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbGaNi4_relaxed.cif,-0.29248595,NbGaNi4,12.0,0.0
InvDesFlow-AL-DPO,NbRe(PdRu4)2_relaxed.cif,-0.0012377016,-0.0512304847179513,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbRe(PdRu4)2_relaxed.cif,-0.0858242,NbRe(PdRu4)2,12.0,0.0
InvDesFlow-AL-DPO,NaEu2In_relaxed.cif,-0.00033869222,-7.36408626527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEu2In_relaxed.cif,-0.22955728,NaEu2In,7.0,3.3166247903554
InvDesFlow-AL-DPO,Nd5In2Sn_relaxed.cif,0.0014717765,-6.664039751233341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5In2Sn_relaxed.cif,-0.47419477,Nd5In2Sn,7.25,1.6393596310755
InvDesFlow-AL-DPO,Na4TlAgIO3_relaxed.cif,0.999037,-0.3586265897626419,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4TlAgIO3_relaxed.cif,-1.2975177,Na4TlAgIO3,2.0,1.0954451150103321
InvDesFlow-AL-DPO,Na5SrAg2_relaxed.cif,-0.0032339804,-1.0692557895575205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5SrAg2_relaxed.cif,-0.07481968,Na5SrAg2,6.5,2.23606797749979
InvDesFlow-AL-DPO,Na2SrZn2CdSi3Au_relaxed.cif,-0.0012039393,-0.015648684231929,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SrZn2CdSi3Au_relaxed.cif,-0.18557672,Na2SrZn2CdSi3Au,5.6,2.690724809414742
InvDesFlow-AL-DPO,Nd8AsP(SBr2)2_relaxed.cif,-0.0009933338,-9.943330775311265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8AsP(SBr2)2_relaxed.cif,-1.8379196,Nd8AsP(SBr2)2,4.5,1.5
InvDesFlow-AL-DPO,NaCe(SmSe)2_relaxed.cif,-0.00010908395,-0.2435188070635512,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCe(SmSe)2_relaxed.cif,-1.2458497,NaCe(SmSe)2,5.666666666666667,1.1055415967851332
InvDesFlow-AL-DPO,Na6SbPb_relaxed.cif,0.9942156,-1.1488304335452585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6SbPb_relaxed.cif,-0.25069356,Na6SbPb,10.5,0.8660254037844386
InvDesFlow-AL-DPO,Nd(Cu2Si)2_relaxed.cif,0.00018867105,-7.605284879393837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd(Cu2Si)2_relaxed.cif,-0.40424573,Nd(Cu2Si)2,6.857142857142857,3.136356914300021
InvDesFlow-AL-DPO,Na7Te8_relaxed.cif,0.99954665,-0.0381428994533336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Te8_relaxed.cif,-0.8704293,Na7Te8,5.066666666666666,2.3513589451397863
InvDesFlow-AL-DPO,NbZnOs_relaxed.cif,-0.00023262575,-1.378578388270682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbZnOs_relaxed.cif,-0.19687243,NbZnOs,8.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,NbSnRhW_relaxed.cif,0.0016119257,-1.3839234170140229,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbSnRhW_relaxed.cif,-0.14745536,NbSnRhW,8.0,0.0
InvDesFlow-AL-DPO,NaTl2Cu4AuCl12_relaxed.cif,1.0007945,-0.0200709778318308,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2Cu4AuCl12_relaxed.cif,-1.0696808,NaTl2Cu4AuCl12,2.5,1.2449899597988732
InvDesFlow-AL-DPO,NaCrMo2F12_relaxed.cif,1.0014665,-0.320134875030075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCrMo2F12_relaxed.cif,-2.8515089,NaCrMo2F12,2.5,1.8371173070873836
InvDesFlow-AL-DPO,Nd3Ho2Er_relaxed.cif,-0.00038274378,-0.628072378146508,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Ho2Er_relaxed.cif,0.017067984,Nd3Ho2Er,12.0,0.0
InvDesFlow-AL-DPO,NaMgAs2Pt_relaxed.cif,-0.0012356192,-0.0781666709690937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMgAs2Pt_relaxed.cif,-0.47364035,NaMgAs2Pt,4.6,2.244994432064365
InvDesFlow-AL-DPO,Nd2HgGe_relaxed.cif,-0.00055478513,-2.532150035627129,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2HgGe_relaxed.cif,-0.63112813,Nd2HgGe,8.0,0.0
InvDesFlow-AL-DPO,Na5(TlSb)3_relaxed.cif,0.00025366992,-0.1230996513749555,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5(TlSb)3_relaxed.cif,-0.32119733,Na5(TlSb)3,7.090909090909091,1.8807418968706546
InvDesFlow-AL-DPO,NaLi(Ga4Sn)2_relaxed.cif,0.00092433393,-0.3756383358668986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi(Ga4Sn)2_relaxed.cif,-0.16945276,NaLi(Ga4Sn)2,5.75,2.553592241007427
InvDesFlow-AL-DPO,NaIrF6_relaxed.cif,0.0036159195,-0.0357784438318637,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIrF6_relaxed.cif,-2.2653668,NaIrF6,2.25,2.165063509461097
InvDesFlow-AL-DPO,Na4B5_relaxed.cif,-0.0016758516,-0.3018656985838466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4B5_relaxed.cif,0.036733866,Na4B5,3.111111111111111,1.286204100310025
InvDesFlow-AL-DPO,Na5(CdIn4)2_relaxed.cif,-0.0023587905,-0.021371787723219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5(CdIn4)2_relaxed.cif,-0.11791335,Na5(CdIn4)2,7.866666666666666,1.359738536958076
InvDesFlow-AL-DPO,NaTm2Mg3Se8_relaxed.cif,0.9982586,-0.5334957271228126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTm2Mg3Se8_relaxed.cif,-1.4708916,NaTm2Mg3Se8,3.142857142857143,1.4568627181693672
InvDesFlow-AL-DPO,NaHPt3_relaxed.cif,-0.0035544522,-0.890258499356881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHPt3_relaxed.cif,-0.033565655,NaHPt3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Nd8Sn2Os_relaxed.cif,0.0010474883,-7.39265161036024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8Sn2Os_relaxed.cif,-0.381931,Nd8Sn2Os,4.545454545454546,3.114880308911239
InvDesFlow-AL-DPO,Na8Sn3_relaxed.cif,-0.001104515,-0.2956770197232881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na8Sn3_relaxed.cif,-0.076186955,Na8Sn3,6.7272727272727275,2.699862255439545
InvDesFlow-AL-DPO,NbCdO4_relaxed.cif,0.9981644,-2.939854632324631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCdO4_relaxed.cif,-2.2875242,NbCdO4,2.4166666666666665,1.552328000849763
InvDesFlow-AL-DPO,Na2MgHgRh_relaxed.cif,-0.0012617186,-0.6718666472864531,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgHgRh_relaxed.cif,-0.1388483,Na2MgHgRh,3.6,1.9595917942265426
InvDesFlow-AL-DPO,NdHoErTm_relaxed.cif,-0.00043087825,-0.7847200581855058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHoErTm_relaxed.cif,0.0059871525,NdHoErTm,12.0,0.0
InvDesFlow-AL-DPO,Na2Li4Cd3_relaxed.cif,0.79038095,-0.1096864622565823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Li4Cd3_relaxed.cif,-0.13302016,Na2Li4Cd3,7.777777777777778,4.236816881097249
InvDesFlow-AL-DPO,NaLi2H11Pt2_relaxed.cif,0.99752915,-0.0408796868548683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2H11Pt2_relaxed.cif,-0.3576209,NaLi2H11Pt2,2.0,1.3228756555322954
InvDesFlow-AL-DPO,NaLi2Bi_relaxed.cif,0.9973897,-9.318364934981985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2Bi_relaxed.cif,-0.4780841,NaLi2Bi,8.0,0.0
InvDesFlow-AL-DPO,Na2ReAgSnS6_relaxed.cif,1.0001111,-0.0718343884468698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ReAgSnS6_relaxed.cif,-0.92932606,Na2ReAgSnS6,2.5454545454545454,1.233150906022776
InvDesFlow-AL-DPO,NaCd2In11_relaxed.cif,-0.0020470582,-0.1424047318936289,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd2In11_relaxed.cif,-0.07573757,NaCd2In11,9.071428571428571,1.3343958351621001
InvDesFlow-AL-DPO,Nd2Si2Sn_relaxed.cif,0.0007786378,-1.015703911674568e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Si2Sn_relaxed.cif,-0.6966195,Nd2Si2Sn,3.6,2.2449944320643644
InvDesFlow-AL-DPO,NaH7SO9_relaxed.cif,0.99924004,-1.024850011490121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH7SO9_relaxed.cif,-1.4669405,NaH7SO9,1.3888888888888888,0.7556372504853023
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InvDesFlow-AL-DPO,Na3Sn2I7_relaxed.cif,0.9990903,-0.4076893678524141,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Sn2I7_relaxed.cif,-1.0743845,Na3Sn2I7,3.75,1.299038105676658
InvDesFlow-AL-DPO,Na5Tl2CdPb_relaxed.cif,-0.0011211932,-0.0354587585829446,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Tl2CdPb_relaxed.cif,-0.12289959,Na5Tl2CdPb,9.666666666666666,2.211083193570267
InvDesFlow-AL-DPO,NaHg(PtAu)2_relaxed.cif,-0.0021642447,-4.519274910958999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHg(PtAu)2_relaxed.cif,-0.18235095,NaHg(PtAu)2,12.0,0.0
InvDesFlow-AL-DPO,Nd2VCu3O8_relaxed.cif,0.99337876,-0.1466298638423689,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2VCu3O8_relaxed.cif,-2.3330646,Nd2VCu3O8,2.2857142857142856,1.4356965173029843
InvDesFlow-AL-DPO,NaLiCdSn2_relaxed.cif,0.0008749217,-0.0604811651084851,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiCdSn2_relaxed.cif,-0.24013479,NaLiCdSn2,5.6,2.1540659228538015
InvDesFlow-AL-DPO,Nb3S4_relaxed.cif,0.00049897656,-0.0579756268640426,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3S4_relaxed.cif,-1.3088633,Nb3S4,4.285714285714286,0.6998542122237652
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InvDesFlow-AL-DPO,NdBeIrN_relaxed.cif,-0.00028065592,-1.887625497674024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdBeIrN_relaxed.cif,-1.1257449,NdBeIrN,1.75,1.299038105676658
InvDesFlow-AL-DPO,Na7GdSe8_relaxed.cif,1.00044,-0.0163121981146147,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7GdSe8_relaxed.cif,-1.1864202,Na7GdSe8,3.3125,1.9273929931386593
InvDesFlow-AL-DPO,Na4In5Ga_relaxed.cif,-0.0016950294,-1.003335197995022e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4In5Ga_relaxed.cif,-0.14526258,Na4In5Ga,4.5,2.3130067012440754
InvDesFlow-AL-DPO,NaZnPd2_relaxed.cif,0.00033376366,-6.276095853661768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZnPd2_relaxed.cif,-0.43271837,NaZnPd2,7.0,3.3166247903554
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InvDesFlow-AL-DPO,NdH3Rh_relaxed.cif,-0.00089501217,-11.235628050853627,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdH3Rh_relaxed.cif,-0.64206564,NdH3Rh,2.8,2.712931993250107
InvDesFlow-AL-DPO,NaAgCO3_relaxed.cif,0.9989613,-0.9719674858218113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAgCO3_relaxed.cif,-1.6085545,NaAgCO3,2.5,1.8027756377319946
InvDesFlow-AL-DPO,Nb2Co3Si2_relaxed.cif,0.0007883087,7.108458751458031e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2Co3Si2_relaxed.cif,-0.6103449,Nb2Co3Si2,5.428571428571429,1.9166296949998198
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InvDesFlow-AL-DPO,Na5MgCd8Hg_relaxed.cif,-0.0011809841,-4.627604195085893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5MgCd8Hg_relaxed.cif,-0.10935879,Na5MgCd8Hg,7.266666666666667,2.112397269033981
InvDesFlow-AL-DPO,Na3N13_relaxed.cif,1.0012476,-0.961196997523224,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3N13_relaxed.cif,-0.25062302,Na3N13,1.9375,1.5194057226429023
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InvDesFlow-AL-DPO,NaTl3(SeO4)2_relaxed.cif,0.99797857,-1.2747280537023036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl3(SeO4)2_relaxed.cif,-1.3754532,NaTl3(SeO4)2,2.142857142857143,1.8844151368961315
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InvDesFlow-AL-DPO,Na3GaF6_relaxed.cif,1.0017658,-1.548089005706819e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3GaF6_relaxed.cif,-3.0884027,Na3GaF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Na4Dy3ErS8_relaxed.cif,1.0007514,-4.680666167878982e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Dy3ErS8_relaxed.cif,-2.124318,Na4Dy3ErS8,6.0,0.0
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InvDesFlow-AL-DPO,NaZn5Au2_relaxed.cif,-0.0015431605,-9.851208913863397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZn5Au2_relaxed.cif,-0.21005706,NaZn5Au2,7.5,2.1213203435596424
InvDesFlow-AL-DPO,Nd2Al3Ag2_relaxed.cif,0.00087089464,-1.0494447929357009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Al3Ag2_relaxed.cif,-0.41553,Nd2Al3Ag2,6.285714285714286,1.749635530559413
InvDesFlow-AL-DPO,Na2Tl7SnPb2_relaxed.cif,0.0045150407,-7.37611364753362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Tl7SnPb2_relaxed.cif,-0.05596246,Na2Tl7SnPb2,9.25,1.0103629710818451
InvDesFlow-AL-DPO,NaPd5Cl14_relaxed.cif,1.0003947,-1.2571886019086922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPd5Cl14_relaxed.cif,-0.92366743,NaPd5Cl14,2.55,1.4654350889752845
InvDesFlow-AL-DPO,NbB2Mo_relaxed.cif,-0.00023963302,-2.1926284419627642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbB2Mo_relaxed.cif,-0.66011727,NbB2Mo,4.25,2.277608394786075
InvDesFlow-AL-DPO,Nd3Hg_relaxed.cif,-0.0004960038,-0.3016240003803475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Hg_relaxed.cif,-0.19109696,Nd3Hg,6.5,1.5
InvDesFlow-AL-DPO,NaIn3SnHg_relaxed.cif,-0.0008181073,-0.2755381656350125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn3SnHg_relaxed.cif,-0.09214421,NaIn3SnHg,6.166666666666667,1.9507833184532708
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InvDesFlow-AL-DPO,Na4DyY(ScSe4)2_relaxed.cif,1.0003785,-1.4012838391778204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4DyY(ScSe4)2_relaxed.cif,-1.7847203,Na4DyY(ScSe4)2,5.5,0.8660254037844386
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InvDesFlow-AL-DPO,NaCa(AgHg2)2_relaxed.cif,-0.0018220469,-6.089229261691739e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCa(AgHg2)2_relaxed.cif,-0.22712544,NaCa(AgHg2)2,12.0,0.0
InvDesFlow-AL-DPO,NdAl(ZnAu)2_relaxed.cif,-0.000114791095,-1.0504031729284709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAl(ZnAu)2_relaxed.cif,-0.4952957,NdAl(ZnAu)2,6.333333333333333,2.778888666755511
InvDesFlow-AL-DPO,NaLiAgHgI4_relaxed.cif,-0.0011351705,-0.5243027253651351,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiAgHgI4_relaxed.cif,-0.86342907,NaLiAgHgI4,3.0,1.0
InvDesFlow-AL-DPO,Nd4Cd2AgIr_relaxed.cif,0.00024712458,-0.176759930984801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Cd2AgIr_relaxed.cif,-0.39177173,Nd4Cd2AgIr,8.0,2.598076211353316
InvDesFlow-AL-DPO,NdMgZnAu2_relaxed.cif,-0.001254987,-0.2936451289759241,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMgZnAu2_relaxed.cif,-0.6121155,NdMgZnAu2,6.8,1.469693845669907
InvDesFlow-AL-DPO,NaSrCd2InAgSn5Bi_relaxed.cif,0.00044061244,-0.3271058724987255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrCd2InAgSn5Bi_relaxed.cif,-0.19363253,NaSrCd2InAgSn5Bi,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Na3Sr2Zn_relaxed.cif,-0.0036261193,-0.7346819990874689,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Sr2Zn_relaxed.cif,-0.006950736,Na3Sr2Zn,4.333333333333333,1.3743685418725535
InvDesFlow-AL-DPO,NaH10SO3_relaxed.cif,0.99858844,-0.2827899286730448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH10SO3_relaxed.cif,-0.9966605,NaH10SO3,1.4666666666666666,0.8055363982396381
InvDesFlow-AL-DPO,Nd3CdIn3Hg2_relaxed.cif,-0.0005093515,-0.4971234122920863,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3CdIn3Hg2_relaxed.cif,-0.476509,Nd3CdIn3Hg2,6.0,2.160246899469287
InvDesFlow-AL-DPO,NdDyTlCd_relaxed.cif,-0.0006227568,-4.3105298543775694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyTlCd_relaxed.cif,-0.35332304,NdDyTlCd,8.0,0.0
InvDesFlow-AL-DPO,NbFeMo2_relaxed.cif,0.00044839084,-7.032616325777224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbFeMo2_relaxed.cif,-0.009015009,NbFeMo2,8.0,0.0
InvDesFlow-AL-DPO,Nb2FeCo_relaxed.cif,0.0012348928,-7.080697542313427e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2FeCo_relaxed.cif,-0.03877379,Nb2FeCo,8.0,0.0
InvDesFlow-AL-DPO,Na3TaAg2SbSe9_relaxed.cif,1.0005599,-0.0370886903088732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3TaAg2SbSe9_relaxed.cif,-0.84888434,Na3TaAg2SbSe9,2.5625,1.4986973510352248
InvDesFlow-AL-DPO,Na3TbSc3Te8_relaxed.cif,1.0010905,-7.07038565623636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3TbSc3Te8_relaxed.cif,-1.3717617,Na3TbSc3Te8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Nd3Tl2Ga3Ru_relaxed.cif,-7.728487e-05,-0.4202249153309114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Tl2Ga3Ru_relaxed.cif,-0.48493582,Nd3Tl2Ga3Ru,5.333333333333333,3.2998316455372216
InvDesFlow-AL-DPO,Na2MgGa2F6_relaxed.cif,0.998834,-0.1538021383656453,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgGa2F6_relaxed.cif,-2.76164,Na2MgGa2F6,2.272727272727273,1.4200453956193917
InvDesFlow-AL-DPO,NaTlTe_relaxed.cif,-6.759167e-05,-0.1706148827441079,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlTe_relaxed.cif,-0.704651,NaTlTe,4.0,1.632993161855452
InvDesFlow-AL-DPO,NaHgBiRhSe5_relaxed.cif,0.9994122,-0.4730762844560566,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHgBiRhSe5_relaxed.cif,-0.8192773,NaHgBiRhSe5,3.2222222222222223,1.8724777273725242
InvDesFlow-AL-DPO,Na8TlPdAu4_relaxed.cif,-0.0026005954,-1.7967169460542023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na8TlPdAu4_relaxed.cif,-0.30681288,Na8TlPdAu4,7.0,2.32992949004287
InvDesFlow-AL-DPO,NaAgSnPt_relaxed.cif,-0.00077934563,-0.0311455655670703,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAgSnPt_relaxed.cif,-0.37667412,NaAgSnPt,5.25,2.7726341266023544
InvDesFlow-AL-DPO,Nd3Dy3SiHg2_relaxed.cif,-0.0012211911,-5.6760796266036514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Dy3SiHg2_relaxed.cif,-0.41789252,Nd3Dy3SiHg2,6.0,2.160246899469287
InvDesFlow-AL-DPO,NaTb3PrCu_relaxed.cif,-0.0011239871,-8.827030722023739e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTb3PrCu_relaxed.cif,-0.013487503,NaTb3PrCu,5.666666666666667,4.0276819911981905
InvDesFlow-AL-DPO,NdHo6In_relaxed.cif,-0.00026008114,-0.3952764287169992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHo6In_relaxed.cif,-0.102539964,NdHo6In,11.0625,1.5194057226429023
InvDesFlow-AL-DPO,NaH3Pd_relaxed.cif,-0.003091365,-1.8815999952601562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH3Pd_relaxed.cif,-0.32364982,NaH3Pd,4.8,3.919183588453085
InvDesFlow-AL-DPO,NbSi2O7_relaxed.cif,1.000976,-0.1786007819703907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbSi2O7_relaxed.cif,-2.7962518,NbSi2O7,2.15,1.6209565077447328
InvDesFlow-AL-DPO,Nd6MnAl2_relaxed.cif,-0.00040185824,-0.4151452151930783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6MnAl2_relaxed.cif,-0.123126596,Nd6MnAl2,5.0,2.581988897471611
InvDesFlow-AL-DPO,NaCaHPd2O3_relaxed.cif,-0.00022392347,-0.4762061825979991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaHPd2O3_relaxed.cif,-1.5576204,NaCaHPd2O3,3.25,1.713913650100261
InvDesFlow-AL-DPO,NdHfNi2_relaxed.cif,-0.00050221384,-1.437691247402052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHfNi2_relaxed.cif,-0.4278336,NdHfNi2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,NdDyY2HoEr4_relaxed.cif,-0.0010066181,-0.4644596815062569,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyY2HoEr4_relaxed.cif,0.018065348,NdDyY2HoEr4,12.0,0.0
InvDesFlow-AL-DPO,Nd5Dy2Hg_relaxed.cif,-0.0007720515,-0.0566450648872047,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5Dy2Hg_relaxed.cif,-0.101813294,Nd5Dy2Hg,5.75,3.6996621467371855
InvDesFlow-AL-DPO,Na5Cu2O4F_relaxed.cif,1.0003237,-0.0704250832677479,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Cu2O4F_relaxed.cif,-1.6473427,Na5Cu2O4F,2.8333333333333335,1.3437096247164249
InvDesFlow-AL-DPO,NaCd5SnHg8_relaxed.cif,-0.0012988895,-0.3647932244241899,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd5SnHg8_relaxed.cif,-0.056646243,NaCd5SnHg8,7.466666666666667,2.0612833111653743
InvDesFlow-AL-DPO,NaIn4Hg3_relaxed.cif,-0.0020933822,-0.0194551804672641,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn4Hg3_relaxed.cif,-0.10284301,NaIn4Hg3,7.25,0.82915619758885
InvDesFlow-AL-DPO,Nd4Y3Er_relaxed.cif,-0.00027482957,-0.5946878656154746,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Y3Er_relaxed.cif,0.016901746,Nd4Y3Er,12.0,0.0
InvDesFlow-AL-DPO,NaSrLi2Mg(CdPb2)2_relaxed.cif,-0.00039622188,-0.0235323342599411,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrLi2Mg(CdPb2)2_relaxed.cif,-0.2761222,NaSrLi2Mg(CdPb2)2,5.090909090909091,1.8807418968706546
InvDesFlow-AL-DPO,Na2OsO4_relaxed.cif,0.00048405305,-0.1626474572152823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2OsO4_relaxed.cif,-1.7781266,Na2OsO4,2.357142857142857,1.2309777099724346
InvDesFlow-AL-DPO,Na3TmSb3S8_relaxed.cif,0.99896634,-0.0356792628913474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3TmSb3S8_relaxed.cif,-1.1837637,Na3TmSb3S8,3.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,Na6Pd3Pt_relaxed.cif,-0.003485106,-0.3935763166205161,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6Pd3Pt_relaxed.cif,-0.191228,Na6Pd3Pt,3.2,1.7204650534085253
InvDesFlow-AL-DPO,Nd6Sn2Ir_relaxed.cif,0.0013208576,-7.64110431134621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6Sn2Ir_relaxed.cif,-0.6128254,Nd6Sn2Ir,5.0,2.581988897471611
InvDesFlow-AL-DPO,Na2Pr5TmSe8_relaxed.cif,0.9989854,-6.072026677487342e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Pr5TmSe8_relaxed.cif,-1.9637802,Na2Pr5TmSe8,6.0,0.0
InvDesFlow-AL-DPO,NaInSnBiTe4_relaxed.cif,-0.0021922402,-0.2190688495507225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaInSnBiTe4_relaxed.cif,-0.56743896,NaInSnBiTe4,5.5,0.5
InvDesFlow-AL-DPO,Nb2FeAs2_relaxed.cif,0.0015179217,-2.0573362705571507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2FeAs2_relaxed.cif,-0.47606778,Nb2FeAs2,4.0,2.0
InvDesFlow-AL-DPO,Na2LiAs_relaxed.cif,0.99956775,-0.3056386983251946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiAs_relaxed.cif,-0.47426173,Na2LiAs,8.0,0.0
InvDesFlow-AL-DPO,Nd2DyAu2_relaxed.cif,0.00019865856,-5.4828777192234424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2DyAu2_relaxed.cif,-0.6606381,Nd2DyAu2,4.6,1.2
InvDesFlow-AL-DPO,Na4Cd2Hg3_relaxed.cif,-0.002545599,-5.745585845515232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Cd2Hg3_relaxed.cif,-0.19226277,Na4Cd2Hg3,6.777777777777778,1.6850834320114556
InvDesFlow-AL-DPO,Nb3H2O9_relaxed.cif,1.000203,-1.531301888657859,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3H2O9_relaxed.cif,-2.5205576,Nb3H2O9,2.0,1.0690449676496976
InvDesFlow-AL-DPO,Na6GePd2_relaxed.cif,-0.0023072883,-0.4533577627644021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6GePd2_relaxed.cif,-0.2023421,Na6GePd2,5.111111111111111,3.603838831161523
InvDesFlow-AL-DPO,Na3PtF8_relaxed.cif,1.0000974,-4.311583197882101,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3PtF8_relaxed.cif,-2.4348154,Na3PtF8,2.6666666666666665,2.0548046676563256
InvDesFlow-AL-DPO,Na2Li2Nb2CuO7_relaxed.cif,1.0001837,-0.5503670889326912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Li2Nb2CuO7_relaxed.cif,-2.4144142,Na2Li2Nb2CuO7,2.5714285714285716,1.049781318335648
InvDesFlow-AL-DPO,Na2YScS4_relaxed.cif,1.0011841,-1.293717845958189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2YScS4_relaxed.cif,-2.0596619,Na2YScS4,5.25,0.82915619758885
InvDesFlow-AL-DPO,Na4AgPd2_relaxed.cif,-0.002542641,-9.368186551830725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4AgPd2_relaxed.cif,-0.12210049,Na4AgPd2,6.571428571428571,2.1946130708196026
InvDesFlow-AL-DPO,Na7Li12Ga_relaxed.cif,-0.002336353,-1.4803459661836182e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Li12Ga_relaxed.cif,0.013095602,Na7Li12Ga,6.1,3.1606961258558215
InvDesFlow-AL-DPO,Na4PrH6Ir_relaxed.cif,0.9999238,2.803813466357796e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4PrH6Ir_relaxed.cif,-0.4900466,Na4PrH6Ir,3.6666666666666665,2.718251071716682
InvDesFlow-AL-DPO,Na2Tl3(InHg2)2_relaxed.cif,-0.0016544014,-0.1429029730834459,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Tl3(InHg2)2_relaxed.cif,-0.092553765,Na2Tl3(InHg2)2,5.181818181818182,2.16661368869327
InvDesFlow-AL-DPO,Nd2GaReN5_relaxed.cif,1.0009904,-1.909440660342935,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GaReN5_relaxed.cif,-0.9608772,Nd2GaReN5,2.7777777777777777,1.9309052441091963
InvDesFlow-AL-DPO,Na3AlH6_relaxed.cif,0.9963114,-3.124220572954255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3AlH6_relaxed.cif,-0.18330197,Na3AlH6,3.0,2.449489742783178
InvDesFlow-AL-DPO,NdGa6Pd_relaxed.cif,-0.0003518127,-1.345217023761159e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGa6Pd_relaxed.cif,-0.5006161,NdGa6Pd,6.75,3.6314597615834874
InvDesFlow-AL-DPO,NaEuInBi_relaxed.cif,-0.0016809851,-0.4686902206892586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEuInBi_relaxed.cif,-0.5608463,NaEuInBi,12.0,0.0
InvDesFlow-AL-DPO,NaCaCeCdO4_relaxed.cif,0.99895644,-5.81814411067174,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaCeCdO4_relaxed.cif,-2.7724783,NaCaCeCdO4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Na3LiH2(OF)3_relaxed.cif,1.000974,-2.138588859572246,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3LiH2(OF)3_relaxed.cif,-2.094618,Na3LiH2(OF)3,2.0,1.35400640077266
InvDesFlow-AL-DPO,Nd2GaPt3_relaxed.cif,-0.0010834895,-7.630253530243208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GaPt3_relaxed.cif,-1.0554221,Nd2GaPt3,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Na2TlPt2_relaxed.cif,-0.0030120425,-7.52878858949043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2TlPt2_relaxed.cif,-0.2960683,Na2TlPt2,4.8,1.8330302779823362
InvDesFlow-AL-DPO,Na2InSb2_relaxed.cif,0.00041703135,-1.023755919793491,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2InSb2_relaxed.cif,-0.28225598,Na2InSb2,6.4,1.3564659966250536
InvDesFlow-AL-DPO,Na2Zn17_relaxed.cif,-0.0016158521,-0.4049966526409601,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Zn17_relaxed.cif,-0.08183513,Na2Zn17,7.578947368421052,1.7566651861345934
InvDesFlow-AL-DPO,Na3Zr(MnSe3)2_relaxed.cif,1.0006614,-1.52554357203149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Zr(MnSe3)2_relaxed.cif,-1.0411385,Na3Zr(MnSe3)2,4.5,1.5
InvDesFlow-AL-DPO,NbVGaCo9_relaxed.cif,-0.00073735416,-8.45278748114231e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbVGaCo9_relaxed.cif,-0.14411154,NbVGaCo9,11.583333333333334,0.4930066485916347
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InvDesFlow-AL-DPO,Nd2GaCu3Ag4_relaxed.cif,-0.0006515831,-0.3638607021758465,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GaCu3Ag4_relaxed.cif,-0.2594123,Nd2GaCu3Ag4,6.6,2.3323807579381204
InvDesFlow-AL-DPO,Na3(TlSn)8_relaxed.cif,0.0036839955,-0.2349438664805127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3(TlSn)8_relaxed.cif,-0.066267826,Na3(TlSn)8,6.947368421052632,2.1878536516659506
InvDesFlow-AL-DPO,Na7H6Pd7_relaxed.cif,-0.0014701486,-0.0107082343770667,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7H6Pd7_relaxed.cif,-0.26060438,Na7H6Pd7,2.35,0.792148975887743
InvDesFlow-AL-DPO,Nd2TlAg_relaxed.cif,0.0005561523,-0.0982384345626754,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2TlAg_relaxed.cif,-0.2953344,Nd2TlAg,8.0,0.0
InvDesFlow-AL-DPO,NaNdYMgS4_relaxed.cif,0.9993417,-1.0092902026069176e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNdYMgS4_relaxed.cif,-2.101,NaNdYMgS4,6.0,0.0
InvDesFlow-AL-DPO,Na4Cd5Hg_relaxed.cif,-0.0035020262,-0.2619584339988168,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Cd5Hg_relaxed.cif,-0.10828665,Na4Cd5Hg,12.0,0.0
InvDesFlow-AL-DPO,Nb6Mo_relaxed.cif,0.0021163598,-8.483032425942468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb6Mo_relaxed.cif,-0.042481616,Nb6Mo,8.0,0.0
InvDesFlow-AL-DPO,NaTe5(PbO6)2_relaxed.cif,0.9987782,-0.4066615249218835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTe5(PbO6)2_relaxed.cif,-1.542204,NaTe5(PbO6)2,1.85,0.792148975887743
InvDesFlow-AL-DPO,Nd2SbOs_relaxed.cif,0.00014036149,-2.0802958612554922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2SbOs_relaxed.cif,-0.62964725,Nd2SbOs,4.0,1.4142135623730951
InvDesFlow-AL-DPO,NaCd3Si4(AgAu5)2_relaxed.cif,0.0014252402,-0.1173900109513042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd3Si4(AgAu5)2_relaxed.cif,-0.11213383,NaCd3Si4(AgAu5)2,5.6,3.6386810797320503
InvDesFlow-AL-DPO,NaTiPb5Se8_relaxed.cif,0.9989122,-0.1445231949642765,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTiPb5Se8_relaxed.cif,-0.75396645,NaTiPb5Se8,3.8666666666666667,1.8571184369578826
InvDesFlow-AL-DPO,NaMn(CdH3)2_relaxed.cif,0.0025472678,-3.194149547074866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMn(CdH3)2_relaxed.cif,-0.12910405,NaMn(CdH3)2,2.3,1.7349351572897471
InvDesFlow-AL-DPO,Nd8AsSe4S3_relaxed.cif,-0.00039726868,-1.1589994016267245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8AsSe4S3_relaxed.cif,-2.0966938,Nd8AsSe4S3,6.0,0.0
InvDesFlow-AL-DPO,Nd8Ga3SiBr4_relaxed.cif,-0.00031577423,-8.254315181087265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8Ga3SiBr4_relaxed.cif,-1.1852784,Nd8Ga3SiBr4,6.0,0.0
InvDesFlow-AL-DPO,NdHoAu2_relaxed.cif,-0.0004271157,-0.5193723253864336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHoAu2_relaxed.cif,-0.83819246,NdHoAu2,8.0,0.0
InvDesFlow-AL-DPO,Na5Hg3Pb2_relaxed.cif,-0.001905676,-0.7069365400375686,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Hg3Pb2_relaxed.cif,-0.21974176,Na5Hg3Pb2,6.65,2.95423424934449
InvDesFlow-AL-DPO,Na2InP2H5_relaxed.cif,0.9989388,-0.6320964312726483,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2InP2H5_relaxed.cif,-0.16181582,Na2InP2H5,1.2,0.4
InvDesFlow-AL-DPO,NdLuTlIr_relaxed.cif,-0.00073596835,-0.7404971805901085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdLuTlIr_relaxed.cif,-0.6280656,NdLuTlIr,7.5,3.5
InvDesFlow-AL-DPO,Na4Ni(HS2)3_relaxed.cif,0.9977858,-0.5692489433395903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Ni(HS2)3_relaxed.cif,-0.8937856,Na4Ni(HS2)3,2.0,1.3627702877384937
InvDesFlow-AL-DPO,NdDyScAg_relaxed.cif,7.197261e-06,-0.0328508140524992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyScAg_relaxed.cif,-0.16251503,NdDyScAg,8.0,2.8284271247461903
InvDesFlow-AL-DPO,Na2MgZnCd3InHg6Bi_relaxed.cif,-0.0014384985,-0.1642132382142975,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgZnCd3InHg6Bi_relaxed.cif,-0.11896007,Na2MgZnCd3InHg6Bi,5.066666666666666,2.264705033528404
InvDesFlow-AL-DPO,NaMg5Sn2_relaxed.cif,2.4788082e-05,-6.866531558589739e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMg5Sn2_relaxed.cif,-0.12130439,NaMg5Sn2,12.0,0.0
InvDesFlow-AL-DPO,NaLiInP2H3O10_relaxed.cif,1.0001522,-0.4842548419338399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiInP2H3O10_relaxed.cif,-2.082181,NaLiInP2H3O10,2.0,1.4907119849998598
InvDesFlow-AL-DPO,NaH10O7_relaxed.cif,0.9980389,-1.099958628830772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH10O7_relaxed.cif,-1.3236954,NaH10O7,1.5,0.9574271077563381
InvDesFlow-AL-DPO,NaPr2Pt_relaxed.cif,-0.0014759451,-8.348902861139486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPr2Pt_relaxed.cif,-0.5307662,NaPr2Pt,5.0,1.8708286933869707
InvDesFlow-AL-DPO,Na9CdHg2_relaxed.cif,-0.0023672879,-0.6623728609401611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na9CdHg2_relaxed.cif,-0.12562717,Na9CdHg2,6.0,3.0
InvDesFlow-AL-DPO,NaSnAs2_relaxed.cif,1.0002975,-0.7735077364831112,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSnAs2_relaxed.cif,-0.100116804,NaSnAs2,4.5,1.5
InvDesFlow-AL-DPO,NaGaPdPb_relaxed.cif,-0.00046750903,-0.502940723547479,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaGaPdPb_relaxed.cif,-0.3414624,NaGaPdPb,5.25,2.48746859276655
InvDesFlow-AL-DPO,Nd2CdSi2Pt7_relaxed.cif,-0.00020569563,-5.8986465949591216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2CdSi2Pt7_relaxed.cif,-0.909135,Nd2CdSi2Pt7,5.666666666666667,4.642796092394707
InvDesFlow-AL-DPO,NaLa(PO4)2_relaxed.cif,1.0001318,-0.9343469526544044,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLa(PO4)2_relaxed.cif,-2.7426236,NaLa(PO4)2,2.1666666666666665,1.724013405464767
InvDesFlow-AL-DPO,NaErTiCd3TeS8_relaxed.cif,0.9987701,-0.0779719062401932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaErTiCd3TeS8_relaxed.cif,-1.247947,NaErTiCd3TeS8,3.466666666666667,1.7074997966487595
InvDesFlow-AL-DPO,Na2ScCl6_relaxed.cif,1.00077,-1.1478094276797783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ScCl6_relaxed.cif,-2.1573155,Na2ScCl6,2.3333333333333335,1.452966314513558
InvDesFlow-AL-DPO,NaMn2NiSe4_relaxed.cif,0.00035094097,-0.0611755355431913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMn2NiSe4_relaxed.cif,-0.69207704,NaMn2NiSe4,4.125,0.7806247497997998
InvDesFlow-AL-DPO,Nb4ZnCdGa6_relaxed.cif,0.0010160208,-0.3033416321661451,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb4ZnCdGa6_relaxed.cif,-0.2803232,Nb4ZnCdGa6,10.083333333333334,1.7539637649874324
InvDesFlow-AL-DPO,Na4(SnHg)3_relaxed.cif,0.00019882247,-0.0263534346597769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4(SnHg)3_relaxed.cif,-0.21980414,Na4(SnHg)3,6.6,4.029888335921977
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InvDesFlow-AL-DPO,Nd2TmSe4_relaxed.cif,0.9998497,-0.0227240330480973,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2TmSe4_relaxed.cif,-2.1326146,Nd2TmSe4,4.857142857142857,0.9897433186107871
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InvDesFlow-AL-DPO,Na5Li5Sn2Rh_relaxed.cif,0.00081122294,-1.5434368063928656,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Li5Sn2Rh_relaxed.cif,-0.24460468,Na5Li5Sn2Rh,3.923076923076923,2.615384615384615
InvDesFlow-AL-DPO,Nd11Co3Hg_relaxed.cif,-0.0007782392,-0.0430981702948851,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd11Co3Hg_relaxed.cif,-0.10961202,Nd11Co3Hg,2.4,1.6653327995729061
InvDesFlow-AL-DPO,Na3RuO4_relaxed.cif,-0.002459608,-2.642671968858051e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3RuO4_relaxed.cif,-1.6982013,Na3RuO4,3.5,2.1213203435596424
InvDesFlow-AL-DPO,Na8ZnAg2_relaxed.cif,-0.001183115,-0.3150799616314239,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na8ZnAg2_relaxed.cif,-0.03649631,Na8ZnAg2,4.909090909090909,3.203820033946563
InvDesFlow-AL-DPO,Na4AsPd4S_relaxed.cif,-0.0026755258,-0.0347784196443296,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4AsPd4S_relaxed.cif,-0.5513549,Na4AsPd4S,4.0,2.0976176963403033
InvDesFlow-AL-DPO,NaTl3SnS6_relaxed.cif,0.17183165,-0.9486155937769872,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl3SnS6_relaxed.cif,-0.7241093,NaTl3SnS6,3.6363636363636362,1.2264306875665492
InvDesFlow-AL-DPO,Nd2Sm4(AsSe)3_relaxed.cif,-0.0009161718,-4.885874789134768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Sm4(AsSe)3_relaxed.cif,-1.829537,Nd2Sm4(AsSe)3,6.0,0.0
InvDesFlow-AL-DPO,NaTb2PrSe4_relaxed.cif,0.997787,-0.0067397632580468,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTb2PrSe4_relaxed.cif,-1.9739262,NaTb2PrSe4,6.0,0.0
InvDesFlow-AL-DPO,Nd4Rh3Au_relaxed.cif,-0.00015159324,-0.0131283302517489,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Rh3Au_relaxed.cif,-0.74130917,Nd4Rh3Au,8.0,1.0
InvDesFlow-AL-DPO,Nd3PbC_relaxed.cif,-0.0002996847,-5.4602767695884455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3PbC_relaxed.cif,-0.44602743,Nd3PbC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Na6InPb_relaxed.cif,-0.0023760237,-0.3505915401521182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6InPb_relaxed.cif,-0.085139625,Na6InPb,6.25,1.0897247358851685
InvDesFlow-AL-DPO,NaCaCo4_relaxed.cif,-0.00069992244,-1.1275150589871413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaCo4_relaxed.cif,0.3631495,NaCaCo4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Na4Ga3_relaxed.cif,0.9706694,-0.8277351114263946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Ga3_relaxed.cif,-0.1421772,Na4Ga3,3.142857142857143,1.1248582677159729
InvDesFlow-AL-DPO,NaCeDyHoSe4_relaxed.cif,-0.001383286,-4.9560864795209545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeDyHoSe4_relaxed.cif,-1.99202,NaCeDyHoSe4,6.0,0.0
InvDesFlow-AL-DPO,Nd2Al3Ag_relaxed.cif,0.00082181394,-1.2174727198255713,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Al3Ag_relaxed.cif,-0.4307865,Nd2Al3Ag,6.0,4.242640687119285
InvDesFlow-AL-DPO,NaCa2N_relaxed.cif,-0.00029790774,-1.7525150230407554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCa2N_relaxed.cif,-0.60778284,NaCa2N,4.5,1.5
InvDesFlow-AL-DPO,Nd2IrRh_relaxed.cif,-0.00024554133,-0.7988055221958638,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2IrRh_relaxed.cif,-0.65441793,Nd2IrRh,8.0,0.0
InvDesFlow-AL-DPO,Nd3PbO_relaxed.cif,-0.0003725998,-1.7064273478531565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3PbO_relaxed.cif,-1.5952046,Nd3PbO,4.8,3.919183588453085
InvDesFlow-AL-DPO,NaAg2SbS4_relaxed.cif,1.0003042,-0.0194204284241736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAg2SbS4_relaxed.cif,-0.6679778,NaAg2SbS4,3.5,0.5
InvDesFlow-AL-DPO,NbNi4Ag_relaxed.cif,-0.0006399974,-1.202285393186222e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbNi4Ag_relaxed.cif,-0.09039489,NbNi4Ag,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,NbCdIr2_relaxed.cif,-0.00014610589,-0.680713958996992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCdIr2_relaxed.cif,-0.3720513,NbCdIr2,9.0,1.7320508075688772
InvDesFlow-AL-DPO,NdErMg2_relaxed.cif,0.00016357377,-1.27121762574253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdErMg2_relaxed.cif,-0.088460706,NdErMg2,8.0,0.0
InvDesFlow-AL-DPO,NaLi2IrF8_relaxed.cif,0.9988848,-1.0439342514643244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2IrF8_relaxed.cif,-2.473822,NaLi2IrF8,1.8333333333333333,1.3437096247164249
InvDesFlow-AL-DPO,Nd2GaCuSe5_relaxed.cif,0.99986625,-0.0973685984456765,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GaCuSe5_relaxed.cif,-1.2791601,Nd2GaCuSe5,3.6666666666666665,2.9814239699997196
InvDesFlow-AL-DPO,NdInCuNi_relaxed.cif,0.00031301007,-0.3943890955491836,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdInCuNi_relaxed.cif,-0.37982494,NdInCuNi,5.5,2.0615528128088303
InvDesFlow-AL-DPO,Nd2DyTl3_relaxed.cif,-0.00019646436,-8.030330799848453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2DyTl3_relaxed.cif,-0.36436555,Nd2DyTl3,8.0,0.0
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InvDesFlow-AL-DPO,NaAsPd_relaxed.cif,-0.0012289025,-1.195872692938999e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAsPd_relaxed.cif,-0.51182735,NaAsPd,6.333333333333333,3.299831645537222
InvDesFlow-AL-DPO,NaEr(GePt)2_relaxed.cif,-0.00020511821,-1.6752379804175532,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEr(GePt)2_relaxed.cif,-0.769766,NaEr(GePt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,NaSr2LiH6_relaxed.cif,1.000458,-1.871576485908384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr2LiH6_relaxed.cif,-0.52207744,NaSr2LiH6,3.0,2.0976176963403033
InvDesFlow-AL-DPO,Na2Hg3Br5_relaxed.cif,0.99768794,-0.0745741670244608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Hg3Br5_relaxed.cif,-1.1798276,Na2Hg3Br5,2.8,0.8717797887081347
InvDesFlow-AL-DPO,Nb5AlVZn3_relaxed.cif,0.0017814785,-0.042683521757753,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb5AlVZn3_relaxed.cif,-0.11026609,Nb5AlVZn3,6.1,2.0223748416156684
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InvDesFlow-AL-DPO,NdSi2Ir_relaxed.cif,0.00039901584,-1.25694180644394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdSi2Ir_relaxed.cif,-0.9834454,NdSi2Ir,5.0,2.1213203435596424
InvDesFlow-AL-DPO,Na7AsSe6_relaxed.cif,1.0003088,-0.0874387872946547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7AsSe6_relaxed.cif,-0.9187989,Na7AsSe6,2.857142857142857,1.4568627181693672
InvDesFlow-AL-DPO,NaZrPb2_relaxed.cif,-0.0015260503,-8.059413578631966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZrPb2_relaxed.cif,-0.16339795,NaZrPb2,12.0,0.0
InvDesFlow-AL-DPO,Nd2HoErO_relaxed.cif,-0.00012372434,-6.94073273497331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2HoErO_relaxed.cif,-1.2991549,Nd2HoErO,4.8,3.919183588453085
InvDesFlow-AL-DPO,Na3Ag3Br8_relaxed.cif,0.9994415,-0.0260697099849638,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ag3Br8_relaxed.cif,-1.1689882,Na3Ag3Br8,3.357142857142857,1.540275618060559
InvDesFlow-AL-DPO,Nd4Ga3Pd_relaxed.cif,-0.00038110092,-0.0181829752318882,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Ga3Pd_relaxed.cif,-0.65073526,Nd4Ga3Pd,4.5,2.5
InvDesFlow-AL-DPO,Na2SrAsPd7_relaxed.cif,-0.0005349517,-0.0102210713638346,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SrAsPd7_relaxed.cif,-0.41847157,Na2SrAsPd7,5.818181818181818,6.117310487731172
InvDesFlow-AL-DPO,NbAsSe13_relaxed.cif,0.99904275,-0.1733565790463485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbAsSe13_relaxed.cif,-0.5534911,NbAsSe13,2.2,1.514375558880073
InvDesFlow-AL-DPO,Nd3SmY3Te8_relaxed.cif,0.0018287599,-1.2644780083781578e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3SmY3Te8_relaxed.cif,-1.6430773,Nd3SmY3Te8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Na5Li2Hg3_relaxed.cif,-0.0029306263,-0.0119574152922678,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Li2Hg3_relaxed.cif,-0.2323609,Na5Li2Hg3,4.1,1.8138357147217055
InvDesFlow-AL-DPO,Na3Sm2HfS6_relaxed.cif,1.000083,-9.152096689835398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Sm2HfS6_relaxed.cif,-1.9688336,Na3Sm2HfS6,5.166666666666667,1.0671873729054748
InvDesFlow-AL-DPO,NaCu(AgCl4)2_relaxed.cif,1.002458,-0.0310548551710992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCu(AgCl4)2_relaxed.cif,-0.97641885,NaCu(AgCl4)2,2.4166666666666665,1.3819269959814167
InvDesFlow-AL-DPO,Nb2PdAu_relaxed.cif,0.0013722889,-1.2992566588355574,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2PdAu_relaxed.cif,-0.2840169,Nb2PdAu,9.5,0.5
InvDesFlow-AL-DPO,NdDyYCo_relaxed.cif,-0.0007545836,-0.593840235487104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyYCo_relaxed.cif,-0.10649218,NdDyYCo,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Na6LiSnGe_relaxed.cif,-0.002405554,-0.3672869283288085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6LiSnGe_relaxed.cif,-0.19163525,Na6LiSnGe,4.555555555555555,2.3622546250521443
InvDesFlow-AL-DPO,NaSiF6_relaxed.cif,1.0025758,-0.3876373433354681,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSiF6_relaxed.cif,-3.2404034,NaSiF6,2.25,2.165063509461097
InvDesFlow-AL-DPO,Nd2GaBr_relaxed.cif,-0.00046558678,2.01189204746075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GaBr_relaxed.cif,-1.1138074,Nd2GaBr,6.0,0.0
InvDesFlow-AL-DPO,NaGa(PbAu)2_relaxed.cif,-0.0011769682,-0.9036414072405852,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaGa(PbAu)2_relaxed.cif,-0.20319484,NaGa(PbAu)2,5.0,1.4142135623730951
InvDesFlow-AL-DPO,NaEuTlPb_relaxed.cif,-0.0007513836,-0.2533682403308063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEuTlPb_relaxed.cif,-0.35498857,NaEuTlPb,8.0,0.0
InvDesFlow-AL-DPO,NaCeHg_relaxed.cif,-0.0022716895,-0.0457465426584512,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeHg_relaxed.cif,-0.22965503,NaCeHg,6.666666666666667,3.681787005729087
InvDesFlow-AL-DPO,NdNi5As2_relaxed.cif,-0.00037972257,-8.352187953956517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdNi5As2_relaxed.cif,-0.53358114,NdNi5As2,5.75,3.491060010942235
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InvDesFlow-AL-DPO,NaLa3Hg4_relaxed.cif,-0.0022263564,-3.0136579450062025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLa3Hg4_relaxed.cif,-0.45037386,NaLa3Hg4,8.0,0.0
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InvDesFlow-AL-DPO,NaLi3O_relaxed.cif,0.0011887997,-1.901557927718772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi3O_relaxed.cif,-1.0119507,NaLi3O,2.8,1.6
InvDesFlow-AL-DPO,Na3Zn2Cd2F12_relaxed.cif,0.9986496,-0.2034908374020449,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Zn2Cd2F12_relaxed.cif,-2.6000712,Na3Zn2Cd2F12,2.736842105263158,1.8018150282761778
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InvDesFlow-AL-DPO,NdBRh4_relaxed.cif,-0.0014713742,-1.0296903262141823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdBRh4_relaxed.cif,-0.5547552,NdBRh4,5.0,4.358898943540674
InvDesFlow-AL-DPO,Nd2AuI_relaxed.cif,0.00067401305,-2.6401866031450863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2AuI_relaxed.cif,-1.0229474,Nd2AuI,4.5,1.5
InvDesFlow-AL-DPO,Nd3SmMg2_relaxed.cif,0.00022521242,-8.30937789631658e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3SmMg2_relaxed.cif,-0.04408981,Nd3SmMg2,7.0,1.4142135623730951
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InvDesFlow-AL-DPO,Nd3(LuIr)2_relaxed.cif,0.0005517714,-6.29991527599644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3(LuIr)2_relaxed.cif,-0.6144595,Nd3(LuIr)2,3.4285714285714284,1.2936264483053452
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InvDesFlow-AL-DPO,NaTlAgMoO5_relaxed.cif,-0.00032071024,-2.0068623862650865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlAgMoO5_relaxed.cif,-1.5763562,NaTlAgMoO5,2.4444444444444446,1.6405358955814888
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InvDesFlow-AL-DPO,NaCaCdPb_relaxed.cif,-0.0013576671,-1.0379699734178842,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaCdPb_relaxed.cif,-0.35945982,NaCaCdPb,8.0,0.0
InvDesFlow-AL-DPO,Na7Mg2Sn6Pb5_relaxed.cif,0.0015671067,-0.0101112502953686,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Mg2Sn6Pb5_relaxed.cif,-0.1452485,Na7Mg2Sn6Pb5,7.05,2.8718460961548757
InvDesFlow-AL-DPO,NaAuBr5_relaxed.cif,0.9994104,-1.8239780398080347,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAuBr5_relaxed.cif,-0.9157697,NaAuBr5,2.2857142857142856,1.5779087167410373
InvDesFlow-AL-DPO,Na3LiS2_relaxed.cif,0.9993192,-0.0357052357555414,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3LiS2_relaxed.cif,-1.3239954,Na3LiS2,4.5,1.2583057392117916
InvDesFlow-AL-DPO,NaTeIO2_relaxed.cif,0.998623,-1.6225040899110856,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTeIO2_relaxed.cif,-1.5046002,NaTeIO2,2.6,1.8547236990991407
InvDesFlow-AL-DPO,Na6TeI8_relaxed.cif,0.9991224,-0.1406830300104238,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6TeI8_relaxed.cif,-1.2029653,Na6TeI8,3.4,1.0198039027185568
InvDesFlow-AL-DPO,NdEr2GaHg_relaxed.cif,-0.0017324388,-1.898993168151824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdEr2GaHg_relaxed.cif,-0.47078347,NdEr2GaHg,5.4,2.3748684174075834
InvDesFlow-AL-DPO,Nd2Dy5Y4Er_relaxed.cif,-0.0007829182,-0.4360188264072006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Dy5Y4Er_relaxed.cif,0.016353384,Nd2Dy5Y4Er,12.0,0.0
InvDesFlow-AL-DPO,Na2LiIn6Pd_relaxed.cif,-0.0013507754,-0.6413509064014605,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiIn6Pd_relaxed.cif,-0.25530645,Na2LiIn6Pd,6.8,1.469693845669907
InvDesFlow-AL-DPO,NbIr2Ru_relaxed.cif,-0.001189027,-5.5988698091474095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbIr2Ru_relaxed.cif,-0.4855907,NbIr2Ru,12.0,0.0
InvDesFlow-AL-DPO,NaMgZnCdHg_relaxed.cif,-0.00065425783,-1.0053614165828717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMgZnCdHg_relaxed.cif,-0.17153835,NaMgZnCdHg,6.4,3.6110940170535577
InvDesFlow-AL-DPO,Nb2Ga3Re_relaxed.cif,0.00014551729,-0.169484387686172,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2Ga3Re_relaxed.cif,-0.2561345,Nb2Ga3Re,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,NbNiRuPt_relaxed.cif,-0.0010912456,-4.600175021343506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbNiRuPt_relaxed.cif,-0.44098485,NbNiRuPt,12.0,0.0
InvDesFlow-AL-DPO,Na3Tl9Hg4_relaxed.cif,-0.0006075725,-0.0077313319220482,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Tl9Hg4_relaxed.cif,-0.08623936,Na3Tl9Hg4,9.3125,0.6817945071647321
InvDesFlow-AL-DPO,Na5Er3Se8_relaxed.cif,1.0008987,-8.16665193975661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Er3Se8_relaxed.cif,-1.7189356,Na5Er3Se8,6.0,0.0
InvDesFlow-AL-DPO,Nd2Zn4Sn2Pt_relaxed.cif,0.00079197437,-7.533733297655484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Zn4Sn2Pt_relaxed.cif,-0.61518383,Nd2Zn4Sn2Pt,6.0,2.70801280154532
InvDesFlow-AL-DPO,Na3Dy(ScS3)2_relaxed.cif,1.0005678,-1.3720276490058553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Dy(ScS3)2_relaxed.cif,-2.035378,Na3Dy(ScS3)2,5.0,1.0
InvDesFlow-AL-DPO,NaCoAs2_relaxed.cif,-0.0017216839,-8.556197913585217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCoAs2_relaxed.cif,-0.37962484,NaCoAs2,4.5,1.5
InvDesFlow-AL-DPO,Na6TlPb13_relaxed.cif,0.000706058,-4.68122960576554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6TlPb13_relaxed.cif,-0.12628597,Na6TlPb13,12.0,0.0
InvDesFlow-AL-DPO,NaCdBiPb2_relaxed.cif,-0.0025153384,-0.1315460624835114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCdBiPb2_relaxed.cif,-0.09287697,NaCdBiPb2,6.0,5.0990195135927845
InvDesFlow-AL-DPO,Na2SrCuI5_relaxed.cif,1.0007795,-0.19847593256292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SrCuI5_relaxed.cif,-1.2718349,Na2SrCuI5,3.7777777777777777,1.8724777273725242
InvDesFlow-AL-DPO,NaMn2Te2O7_relaxed.cif,0.9996015,-0.8657315530126056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMn2Te2O7_relaxed.cif,-1.7374449,NaMn2Te2O7,2.1666666666666665,0.8975274678557508
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InvDesFlow-AL-DPO,NaPrS2_relaxed.cif,0.9995401,-1.2406320592843905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPrS2_relaxed.cif,-2.0369916,NaPrS2,6.0,0.0
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InvDesFlow-AL-DPO,Na3La2O5_relaxed.cif,1.000048,-0.4100790540256418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3La2O5_relaxed.cif,-2.7631333,Na3La2O5,5.2,0.6
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InvDesFlow-AL-DPO,NaTlHg_relaxed.cif,-0.0029780865,-6.101247399626006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlHg_relaxed.cif,-0.16022064,NaTlHg,9.833333333333334,1.771690968789108
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InvDesFlow-AL-DPO,Na6In2Pb_relaxed.cif,-0.002125688,-0.0022769083977813,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6In2Pb_relaxed.cif,-0.10178234,Na6In2Pb,10.444444444444445,1.4229164972072998
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InvDesFlow-AL-DPO,Na2Sr(MgTl)2_relaxed.cif,-0.0014870092,-0.3551625750361913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Sr(MgTl)2_relaxed.cif,-0.10836993,Na2Sr(MgTl)2,5.142857142857143,4.085814184592883
InvDesFlow-AL-DPO,Nb2CrNiIr2_relaxed.cif,-0.00019814447,-0.0919955541846921,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2CrNiIr2_relaxed.cif,-0.38902813,Nb2CrNiIr2,12.0,0.0
InvDesFlow-AL-DPO,Nd5YErMg3_relaxed.cif,-0.00012685731,-8.18660753356909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5YErMg3_relaxed.cif,-0.051684976,Nd5YErMg3,9.2,1.8330302779823362
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InvDesFlow-AL-DPO,NaLi2H5Rh2_relaxed.cif,0.9888388,-1.3373824103694724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2H5Rh2_relaxed.cif,-0.43980408,NaLi2H5Rh2,3.2,1.4696938456699071
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InvDesFlow-AL-DPO,NaCuSn4_relaxed.cif,0.0014869943,-0.3372314313217971,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCuSn4_relaxed.cif,-0.06593708,NaCuSn4,4.0,3.0550504633038935
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InvDesFlow-AL-DPO,Na3Tl6Sn5_relaxed.cif,0.0017185025,-0.2124032141575632,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Tl6Sn5_relaxed.cif,-0.07857884,Na3Tl6Sn5,8.857142857142858,1.6413036132965795
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InvDesFlow-AL-DPO,NaLiCeP2S9_relaxed.cif,0.99971807,-0.1050757962859044,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiCeP2S9_relaxed.cif,-1.190177,NaLiCeP2S9,2.357142857142857,1.985919824922549
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InvDesFlow-AL-DPO,NdHoErScS4_relaxed.cif,-0.0018928386,-3.8777105955220886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHoErScS4_relaxed.cif,-2.2193706,NdHoErScS4,6.0,0.0
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InvDesFlow-AL-DPO,Na2MnSn3Br10_relaxed.cif,0.99928546,-0.2410531675074534,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MnSn3Br10_relaxed.cif,-1.3131541,Na2MnSn3Br10,2.5,1.3693063937629153
InvDesFlow-AL-DPO,NaScZnSn_relaxed.cif,-0.0012247935,-1.1392647602561687,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaScZnSn_relaxed.cif,-0.29963094,NaScZnSn,8.0,0.0
InvDesFlow-AL-DPO,NdIn3Hg2_relaxed.cif,0.0001237914,-0.0962118378427104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdIn3Hg2_relaxed.cif,-0.33452916,NdIn3Hg2,8.5,2.4324199198877374
InvDesFlow-AL-DPO,Nd5Al4Ag_relaxed.cif,0.0005178228,-0.786179990618431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5Al4Ag_relaxed.cif,-0.31902385,Nd5Al4Ag,8.0,0.0
InvDesFlow-AL-DPO,NdSi3Au2_relaxed.cif,0.0011695996,-0.0234556225682375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdSi3Au2_relaxed.cif,-0.4913553,NdSi3Au2,4.833333333333333,2.7938424357067015
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InvDesFlow-AL-DPO,NaCoRh2C_relaxed.cif,-0.0012602024,-1.1234982978295977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCoRh2C_relaxed.cif,0.076771766,NaCoRh2C,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Nd2MgSc_relaxed.cif,-0.0007871762,-7.037209491024123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2MgSc_relaxed.cif,0.004537225,Nd2MgSc,8.0,0.0
InvDesFlow-AL-DPO,Nd8TeIr3Br4_relaxed.cif,-7.376075e-06,-6.092822834349647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8TeIr3Br4_relaxed.cif,-1.3745747,Nd8TeIr3Br4,4.5,1.5
InvDesFlow-AL-DPO,Na2TmCdSe4_relaxed.cif,0.99976397,-0.2971449693253099,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2TmCdSe4_relaxed.cif,-1.3632632,Na2TmCdSe4,6.0,0.0
InvDesFlow-AL-DPO,NaCa(SbSe2)2_relaxed.cif,0.00091814995,-0.3012246970158991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCa(SbSe2)2_relaxed.cif,-1.0399009,NaCa(SbSe2)2,6.0,0.0
InvDesFlow-AL-DPO,NaCd4Sn2Au_relaxed.cif,6.1392784e-05,-0.0258653393286857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd4Sn2Au_relaxed.cif,-0.13614231,NaCd4Sn2Au,6.375,1.996089927833914
InvDesFlow-AL-DPO,Na2MnAlP2_relaxed.cif,1.002758,-2.106537615874323e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MnAlP2_relaxed.cif,-0.4902723,Na2MnAlP2,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Nd5SmTl3_relaxed.cif,-0.00023517013,-6.366901638738054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5SmTl3_relaxed.cif,-0.2930779,Nd5SmTl3,8.0,4.242640687119285
InvDesFlow-AL-DPO,NaAlCu_relaxed.cif,-0.00014939904,-1.689211913879164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAlCu_relaxed.cif,-0.16321328,NaAlCu,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Na3CeCl6_relaxed.cif,1.000868,-0.0468183882635708,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3CeCl6_relaxed.cif,-2.3084736,Na3CeCl6,4.2,1.077032961426901
InvDesFlow-AL-DPO,NaN2O7_relaxed.cif,0.9988935,-0.9465885466125892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaN2O7_relaxed.cif,-0.779755,NaN2O7,2.0,1.5491933384829668
InvDesFlow-AL-DPO,Nd2Y3Ga2_relaxed.cif,-0.00097091496,-1.0877073660467266e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Y3Ga2_relaxed.cif,-0.3921861,Nd2Y3Ga2,4.0,2.0
InvDesFlow-AL-DPO,NbPAuN2O13_relaxed.cif,0.9967165,-0.3211513421052073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbPAuN2O13_relaxed.cif,-1.4662673,NbPAuN2O13,1.5555555555555556,1.0122703976826999
InvDesFlow-AL-DPO,Nd2DyErTm2Pb_relaxed.cif,-0.00023343787,-0.2192465672776153,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2DyErTm2Pb_relaxed.cif,-0.16281779,Nd2DyErTm2Pb,10.142857142857142,2.9485382057928993
InvDesFlow-AL-DPO,NaTl4Cd(HgPb2)2_relaxed.cif,-0.0014486983,-0.0076702947727522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl4Cd(HgPb2)2_relaxed.cif,-0.05543083,NaTl4Cd(HgPb2)2,9.25,1.4215601757693317
InvDesFlow-AL-DPO,Nd2Ga6Au_relaxed.cif,0.00033849105,-6.084970994656711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Ga6Au_relaxed.cif,-0.59539413,Nd2Ga6Au,6.666666666666667,2.8674417556808756
InvDesFlow-AL-DPO,Na7Cd5_relaxed.cif,-0.0013130121,-6.3466810869879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Cd5_relaxed.cif,-0.082455985,Na7Cd5,7.166666666666667,3.435921354681384
InvDesFlow-AL-DPO,NaSm(NiSb)2_relaxed.cif,-5.787611e-05,-0.7455744534401023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSm(NiSb)2_relaxed.cif,-0.5612664,NaSm(NiSb)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,Nd(AlAu)2_relaxed.cif,0.00020670146,-2.3363417084032864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd(AlAu)2_relaxed.cif,-0.7081872,Nd(AlAu)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,NaSr2Ag(BO3)2_relaxed.cif,0.9995161,-1.1505736359267884,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr2Ag(BO3)2_relaxed.cif,-2.6433065,NaSr2Ag(BO3)2,2.5,1.848422751068236
InvDesFlow-AL-DPO,NaIn5Pb3_relaxed.cif,-0.0010119788,-0.8493329538982849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn5Pb3_relaxed.cif,-0.083212584,NaIn5Pb3,10.666666666666666,2.0548046676563256
InvDesFlow-AL-DPO,NaSn2Sb_relaxed.cif,0.00040441751,-1.1993117982786272,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSn2Sb_relaxed.cif,-0.1388017,NaSn2Sb,4.5,1.5
InvDesFlow-AL-DPO,NaTi(PbCl4)2_relaxed.cif,0.9984145,-0.188747958338244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTi(PbCl4)2_relaxed.cif,-1.8226182,NaTi(PbCl4)2,3.0,2.23606797749979
InvDesFlow-AL-DPO,Na3CeSc2O6_relaxed.cif,1.0006837,-1.790788249602866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3CeSc2O6_relaxed.cif,-3.131784,Na3CeSc2O6,5.0,1.0
InvDesFlow-AL-DPO,Nd4TlIn2Pb5_relaxed.cif,0.00069858506,-0.0248912962843303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4TlIn2Pb5_relaxed.cif,-0.4641039,Nd4TlIn2Pb5,6.666666666666667,0.7453559924999298
InvDesFlow-AL-DPO,Na3(MnH2)4_relaxed.cif,0.0002835542,-0.0740289522874468,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3(MnH2)4_relaxed.cif,-0.16662931,Na3(MnH2)4,3.6,1.4966629547095767
InvDesFlow-AL-DPO,NaAg(AsO3)2_relaxed.cif,0.99919975,-1.3742128453927258,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAg(AsO3)2_relaxed.cif,-1.5257044,NaAg(AsO3)2,2.0,1.0954451150103321
InvDesFlow-AL-DPO,Na4In3SnS8_relaxed.cif,1.0011287,-4.315553304405779,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4In3SnS8_relaxed.cif,-1.1348611,Na4In3SnS8,5.625,0.9921567416492215
InvDesFlow-AL-DPO,Nd2Sm3Er3Tl_relaxed.cif,-0.00029794872,-0.9291546443057428,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Sm3Er3Tl_relaxed.cif,-0.044052348,Nd2Sm3Er3Tl,8.88888888888889,3.7548322774924
InvDesFlow-AL-DPO,NaSrMgH12Pd2Pt3_relaxed.cif,-0.0003112182,-0.0369604560215579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrMgH12Pd2Pt3_relaxed.cif,-0.40615976,NaSrMgH12Pd2Pt3,2.8,1.7776388834631178
InvDesFlow-AL-DPO,Na3In8Ga_relaxed.cif,-0.002177883,-0.0069344085906769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3In8Ga_relaxed.cif,-0.10609661,Na3In8Ga,10.916666666666666,0.6400954789890507
InvDesFlow-AL-DPO,NaCd4In_relaxed.cif,-0.0043864846,-0.4555185246465159,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd4In_relaxed.cif,-0.073409334,NaCd4In,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Na2SrZn2_relaxed.cif,-0.0036027953,-1.375241123030639e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SrZn2_relaxed.cif,-0.098583326,Na2SrZn2,4.4,1.9595917942265424
InvDesFlow-AL-DPO,NaMgH5F8_relaxed.cif,1.000665,-1.3230098023352723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMgH5F8_relaxed.cif,-2.4027774,NaMgH5F8,1.8666666666666667,1.6679994670929064
InvDesFlow-AL-DPO,Na2PdOF_relaxed.cif,0.9995235,-0.1842241359819568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2PdOF_relaxed.cif,-1.7113667,Na2PdOF,3.0,1.6733200530681511
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InvDesFlow-AL-DPO,NaTl2Zn4F11_relaxed.cif,1.0010304,-0.1750911008892624,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2Zn4F11_relaxed.cif,-2.5330358,NaTl2Zn4F11,2.8333333333333335,1.4624940645653537
InvDesFlow-AL-DPO,Nd2TlIn_relaxed.cif,0.00024855137,-7.112274283898784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2TlIn_relaxed.cif,-0.4420421,Nd2TlIn,8.0,0.0
InvDesFlow-AL-DPO,Nd3Tm3BiS8_relaxed.cif,-0.0015888289,-1.106448341448013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Tm3BiS8_relaxed.cif,-2.1487236,Nd3Tm3BiS8,5.333333333333333,0.7888106377466154
InvDesFlow-AL-DPO,NaSrCd2_relaxed.cif,-0.002126366,-0.9344567671904762,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrCd2_relaxed.cif,-0.23198822,NaSrCd2,8.0,0.0
InvDesFlow-AL-DPO,NaMgTl2AgF13_relaxed.cif,1.0006853,-0.0820424364553256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMgTl2AgF13_relaxed.cif,-2.3034294,NaMgTl2AgF13,2.888888888888889,1.5234788000891208
InvDesFlow-AL-DPO,NdInAg_relaxed.cif,0.00027194992,-2.7220463007768163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdInAg_relaxed.cif,-0.43430436,NdInAg,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Nd5YSbS5_relaxed.cif,-0.0007439852,-1.3238265883178228e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5YSbS5_relaxed.cif,-2.1077783,Nd5YSbS5,6.0,0.0
InvDesFlow-AL-DPO,Nd2CuIr_relaxed.cif,0.00024426356,-4.6803975184199823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2CuIr_relaxed.cif,-0.4981441,Nd2CuIr,5.0,2.1213203435596424
InvDesFlow-AL-DPO,NaSnRh_relaxed.cif,0.0025206506,-0.0270919220780325,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSnRh_relaxed.cif,-0.3360649,NaSnRh,3.3333333333333335,0.9428090415820634
InvDesFlow-AL-DPO,Na3Ce(TmSe3)2_relaxed.cif,0.9997723,-8.658809062980857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ce(TmSe3)2_relaxed.cif,-1.8378875,Na3Ce(TmSe3)2,6.0,0.0
InvDesFlow-AL-DPO,Nb2FeNi7H4_relaxed.cif,-0.0017844401,-0.0541469615215282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2FeNi7H4_relaxed.cif,-0.21818362,Nb2FeNi7H4,2.5,0.9819805060619657
InvDesFlow-AL-DPO,NdMgAg2_relaxed.cif,-0.00035489723,-0.9719611993414236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMgAg2_relaxed.cif,-0.25315878,NdMgAg2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Nd4MgHg2Au_relaxed.cif,-0.0005212873,-6.586173638277859e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4MgHg2Au_relaxed.cif,-0.4544591,Nd4MgHg2Au,8.0,0.0
InvDesFlow-AL-DPO,Na2Ti4Mn2NbBiSb_relaxed.cif,-0.0002992265,-1.7779787933125772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Ti4Mn2NbBiSb_relaxed.cif,-0.21758178,Na2Ti4Mn2NbBiSb,4.7272727272727275,3.51854590552066
InvDesFlow-AL-DPO,NaHo2(TaN2)3_relaxed.cif,-0.00021352246,-8.324165503417917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHo2(TaN2)3_relaxed.cif,-1.4632858,NaHo2(TaN2)3,5.5,1.118033988749895
InvDesFlow-AL-DPO,Nd3Hg2_relaxed.cif,-0.001048509,-0.2641107637660743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Hg2_relaxed.cif,-0.33058318,Nd3Hg2,5.6,1.2
InvDesFlow-AL-DPO,NaLuInPb_relaxed.cif,-0.0009992756,-0.5990161131388766,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLuInPb_relaxed.cif,-0.28433627,NaLuInPb,8.0,0.0
InvDesFlow-AL-DPO,Na3Hg2Pd3_relaxed.cif,-0.001998555,-7.038530223120525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Hg2Pd3_relaxed.cif,-0.22013935,Na3Hg2Pd3,12.0,0.0
InvDesFlow-AL-DPO,NbIrRuRh_relaxed.cif,-0.00089508295,-6.240580967223345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbIrRuRh_relaxed.cif,-0.4533922,NbIrRuRh,12.0,0.0
InvDesFlow-AL-DPO,NdDy2Pt_relaxed.cif,-0.00028080866,-3.282080372888429e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDy2Pt_relaxed.cif,-0.69842625,NdDy2Pt,3.5,2.179449471770337
InvDesFlow-AL-DPO,Nd4TlSnSe2_relaxed.cif,0.00075558573,-0.6170143593390354,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4TlSnSe2_relaxed.cif,-1.3492218,Nd4TlSnSe2,6.0,0.0
InvDesFlow-AL-DPO,NdCu12_relaxed.cif,7.113814e-05,-1.4091743979274366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCu12_relaxed.cif,-0.089100786,NdCu12,9.846153846153847,3.0343204497409264
InvDesFlow-AL-DPO,Nd3Dy4Mg_relaxed.cif,-0.00034563616,-1.286135756257028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Dy4Mg_relaxed.cif,0.01467298,Nd3Dy4Mg,12.0,0.0
InvDesFlow-AL-DPO,NaTl2Co2F6_relaxed.cif,1.0009379,-0.2507500066794352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2Co2F6_relaxed.cif,-2.16926,NaTl2Co2F6,3.272727272727273,1.7104443383842527
InvDesFlow-AL-DPO,NaSn3S4_relaxed.cif,0.9963883,-0.1211422184664628,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSn3S4_relaxed.cif,-0.9925474,NaSn3S4,3.125,1.165922381636102
InvDesFlow-AL-DPO,Na4TmSn3Te8_relaxed.cif,0.99836373,-0.0154927591865851,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4TmSn3Te8_relaxed.cif,-0.94454503,Na4TmSn3Te8,4.75,1.14564392373896
InvDesFlow-AL-DPO,Na3Fe2RuO6_relaxed.cif,-0.0014325343,-1.582280091219177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Fe2RuO6_relaxed.cif,-1.6924368,Na3Fe2RuO6,4.5,1.5
InvDesFlow-AL-DPO,Nd2SI_relaxed.cif,-0.0011485368,-6.987699073650355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2SI_relaxed.cif,-1.8231498,Nd2SI,4.5,1.5
InvDesFlow-AL-DPO,NaBiH7Se_relaxed.cif,0.99895775,-0.4107065894670568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBiH7Se_relaxed.cif,-0.13432541,NaBiH7Se,1.8,1.2489995996796797
InvDesFlow-AL-DPO,NaBeH3_relaxed.cif,0.9966196,-0.3577598941605852,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBeH3_relaxed.cif,-0.23797838,NaBeH3,2.2,1.1661903789690602
InvDesFlow-AL-DPO,NaCa2Pt_relaxed.cif,-0.0009758584,-9.599212283790837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCa2Pt_relaxed.cif,-0.5334039,NaCa2Pt,5.5,1.5
InvDesFlow-AL-DPO,Na2Tl4SnPb2_relaxed.cif,0.000113178045,-0.0060163233622124,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Tl4SnPb2_relaxed.cif,-0.09190908,Na2Tl4SnPb2,12.0,0.0
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InvDesFlow-AL-DPO,Na2Te2PbS8_relaxed.cif,1.0002213,-0.054916826591127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Te2PbS8_relaxed.cif,-0.7318777,Na2Te2PbS8,2.6153846153846154,2.2373907034229212
InvDesFlow-AL-DPO,Na5MgHF9_relaxed.cif,1.0000676,-0.8622905129833948,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5MgHF9_relaxed.cif,-2.8643935,Na5MgHF9,2.75,1.984313483298443
InvDesFlow-AL-DPO,NbCoCu_relaxed.cif,-0.0006619394,-0.1486082179682413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCoCu_relaxed.cif,-0.11016439,NbCoCu,12.0,0.0
InvDesFlow-AL-DPO,Na2Y4IrPt_relaxed.cif,6.22198e-05,-0.4341224150248433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Y4IrPt_relaxed.cif,-0.44271386,Na2Y4IrPt,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Nd3(ZnCu)4_relaxed.cif,-0.0004153587,-0.3497280751599666,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3(ZnCu)4_relaxed.cif,-0.32321203,Nd3(ZnCu)4,6.181818181818182,2.9176011883420383
InvDesFlow-AL-DPO,Na4SrCa5_relaxed.cif,-0.002735842,-1.4214952955339068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4SrCa5_relaxed.cif,0.022593603,Na4SrCa5,10.0,2.1447610589527217
InvDesFlow-AL-DPO,NaSr7H2_relaxed.cif,-0.0020685866,-0.0306139991369831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr7H2_relaxed.cif,-0.17209162,NaSr7H2,2.6,3.2310988842807027
InvDesFlow-AL-DPO,Na3Sr6C_relaxed.cif,0.0014924854,-8.837433683184822e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Sr6C_relaxed.cif,0.09008521,Na3Sr6C,4.2,4.354308211415448
InvDesFlow-AL-DPO,NdErGaNi_relaxed.cif,-0.000687547,-1.9515789117261613,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdErGaNi_relaxed.cif,-0.46518534,NdErGaNi,8.0,0.0
InvDesFlow-AL-DPO,NaCaHg6_relaxed.cif,-0.0021819286,-0.0622851223828675,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaHg6_relaxed.cif,-0.27003813,NaCaHg6,12.0,0.0
InvDesFlow-AL-DPO,NaBi3Se4_relaxed.cif,1.0025939,-5.03886900218096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBi3Se4_relaxed.cif,-0.40022236,NaBi3Se4,6.0,0.0
InvDesFlow-AL-DPO,Na4SnGe_relaxed.cif,0.9786329,-0.0572560239704055,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4SnGe_relaxed.cif,-0.15611681,Na4SnGe,4.666666666666667,2.1343747458109497
InvDesFlow-AL-DPO,Nd5Pt4_relaxed.cif,-0.000582736,-6.280238203915177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5Pt4_relaxed.cif,-1.0323204,Nd5Pt4,6.888888888888889,1.7284832429004495
InvDesFlow-AL-DPO,NaTl3In_relaxed.cif,-0.00029865652,-0.0018975656311878,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl3In_relaxed.cif,-0.08653015,NaTl3In,9.9,0.8306623862918076
InvDesFlow-AL-DPO,Na2TbPrHg4_relaxed.cif,-0.0026169866,-6.147121757004497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2TbPrHg4_relaxed.cif,-0.40405798,Na2TbPrHg4,8.0,0.0
InvDesFlow-AL-DPO,Nd2Sm2HoTm4_relaxed.cif,-0.0004148297,-0.3911029508106021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Sm2HoTm4_relaxed.cif,0.020875588,Nd2Sm2HoTm4,12.0,0.0
InvDesFlow-AL-DPO,Na3ScV3S8_relaxed.cif,0.00064206496,-0.0063872727531647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3ScV3S8_relaxed.cif,-1.4744182,Na3ScV3S8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Na3Pr3SmTe8_relaxed.cif,0.99672914,-6.877823686295472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Pr3SmTe8_relaxed.cif,-1.4493608,Na3Pr3SmTe8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Na2Sr(LiPb)2_relaxed.cif,-0.0025677234,-0.1443966054714154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Sr(LiPb)2_relaxed.cif,-0.35830837,Na2Sr(LiPb)2,6.857142857142857,4.549052379454474
InvDesFlow-AL-DPO,Na5InO5_relaxed.cif,0.9995357,-0.0350757701462988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5InO5_relaxed.cif,-1.6860548,Na5InO5,3.272727272727273,1.2856486930664501
InvDesFlow-AL-DPO,Nd2Fe2Co3_relaxed.cif,-0.0015525892,-4.694479663350093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Fe2Co3_relaxed.cif,-0.049136207,Nd2Fe2Co3,5.714285714285714,0.45175395145262565
InvDesFlow-AL-DPO,NdCuGe3_relaxed.cif,0.00015600026,-0.0412908204897756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCuGe3_relaxed.cif,-0.4893627,NdCuGe3,6.2,5.5641710972974225
InvDesFlow-AL-DPO,NaSrBr3_relaxed.cif,0.999318,-0.0833828261212815,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrBr3_relaxed.cif,-2.0532367,NaSrBr3,3.9,1.3
InvDesFlow-AL-DPO,Na6Tl4Au_relaxed.cif,-0.0004813783,-0.1392438218286695,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6Tl4Au_relaxed.cif,-0.15954296,Na6Tl4Au,4.909090909090909,1.7296634173127678
InvDesFlow-AL-DPO,NaSr2Ag3Pt4_relaxed.cif,-0.0013806336,-0.2758569234038549,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr2Ag3Pt4_relaxed.cif,-0.4774885,NaSr2Ag3Pt4,6.8,1.469693845669907
InvDesFlow-AL-DPO,NaCeAuS3_relaxed.cif,-0.001130078,-0.4936844012305265,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeAuS3_relaxed.cif,-1.474097,NaCeAuS3,2.8333333333333335,2.034425935955617
InvDesFlow-AL-DPO,Nd3Cd8Pd_relaxed.cif,-0.0001654923,-0.759242091728139,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Cd8Pd_relaxed.cif,-0.38883436,Nd3Cd8Pd,5.5,2.179449471770337
InvDesFlow-AL-DPO,Na3In3OsS8_relaxed.cif,0.0044730753,-1.179214491312616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3In3OsS8_relaxed.cif,-1.0715961,Na3In3OsS8,4.0,2.449489742783178
InvDesFlow-AL-DPO,NaTl5Cu3Br11_relaxed.cif,1.00045,-0.0303724336544096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl5Cu3Br11_relaxed.cif,-0.9478369,NaTl5Cu3Br11,2.6,1.562049935181331
InvDesFlow-AL-DPO,Nd2CoCl_relaxed.cif,0.001949463,-0.0982893887152097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2CoCl_relaxed.cif,-1.0402222,Nd2CoCl,4.5,1.5
InvDesFlow-AL-DPO,Nd2Al2I_relaxed.cif,0.00041835755,-1.0464460935892758e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Al2I_relaxed.cif,-0.81749296,Nd2Al2I,6.0,2.6832815729997477
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InvDesFlow-AL-DPO,NaLa(ZnPd)2_relaxed.cif,-0.00055693835,-0.8221908428212362,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLa(ZnPd)2_relaxed.cif,-0.5220353,NaLa(ZnPd)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Na2Li2Tl6SnAu2_relaxed.cif,-0.00021934882,-0.0151053441078096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Li2Tl6SnAu2_relaxed.cif,-0.22429663,Na2Li2Tl6SnAu2,3.923076923076923,1.9791815892720934
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InvDesFlow-AL-DPO,NaNd2In8Sn_relaxed.cif,0.00033523142,-0.1766215874777061,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNd2In8Sn_relaxed.cif,-0.34024417,NaNd2In8Sn,9.666666666666666,1.8856180831641267
InvDesFlow-AL-DPO,Nd2ZnSn3_relaxed.cif,0.00033214688,-1.705697879647894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2ZnSn3_relaxed.cif,-0.65193194,Nd2ZnSn3,5.166666666666667,3.435921354681384
InvDesFlow-AL-DPO,NdHo_relaxed.cif,-0.00023714453,-0.3741568550451993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHo_relaxed.cif,0.016671464,NdHo,12.0,0.0
InvDesFlow-AL-DPO,Na5Sn9_relaxed.cif,0.0005465299,-0.214322313345597,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Sn9_relaxed.cif,-0.13527551,Na5Sn9,8.071428571428571,2.0516295166207246
InvDesFlow-AL-DPO,NaSrLiTl_relaxed.cif,-0.0028318614,-0.9875211052958284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrLiTl_relaxed.cif,-0.13061129,NaSrLiTl,8.0,0.0
InvDesFlow-AL-DPO,NdLuGaAg_relaxed.cif,0.00013593957,-0.642326256719007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdLuGaAg_relaxed.cif,-0.45546544,NdLuGaAg,8.0,0.0
InvDesFlow-AL-DPO,Nd2InPb_relaxed.cif,1.0181218e-05,-0.2737386883268844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2InPb_relaxed.cif,-0.54535717,Nd2InPb,12.0,0.0
InvDesFlow-AL-DPO,NaDyMoO6_relaxed.cif,0.9997982,-0.4348129725753852,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaDyMoO6_relaxed.cif,-2.3228955,NaDyMoO6,2.5555555555555554,1.8324913891634047
InvDesFlow-AL-DPO,Na2Tl2Cd2Hg5_relaxed.cif,-0.0023597926,-5.242231222066673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Tl2Cd2Hg5_relaxed.cif,-0.12874594,Na2Tl2Cd2Hg5,8.363636363636363,2.05703790890632
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InvDesFlow-AL-DPO,NaSrCaTmHg4_relaxed.cif,-0.0017414764,-6.33397411146782e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrCaTmHg4_relaxed.cif,-0.47102642,NaSrCaTmHg4,7.375,0.4841229182759271
InvDesFlow-AL-DPO,Na2NbH4O7_relaxed.cif,0.99857557,-0.6465122815416111,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2NbH4O7_relaxed.cif,-1.8112187,Na2NbH4O7,1.7142857142857142,1.2205719636167902
InvDesFlow-AL-DPO,NbCdPdRh_relaxed.cif,0.00021753088,-5.1165551140483844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCdPdRh_relaxed.cif,-0.35973912,NbCdPdRh,12.0,0.0
InvDesFlow-AL-DPO,Nd2Dy(TlS2)3_relaxed.cif,1.0019835,-0.2680090275099115,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Dy(TlS2)3_relaxed.cif,-1.8163364,Nd2Dy(TlS2)3,4.5,1.5
InvDesFlow-AL-DPO,NaSm(PbI4)2_relaxed.cif,0.99907994,-5.983561038364349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSm(PbI4)2_relaxed.cif,-1.2279613,NaSm(PbI4)2,3.6666666666666665,1.699673171197595
InvDesFlow-AL-DPO,Na6In5Ag3Pd4_relaxed.cif,-0.001788985,-0.0048527158520114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6In5Ag3Pd4_relaxed.cif,-0.25751048,Na6In5Ag3Pd4,6.666666666666667,2.211083193570267
InvDesFlow-AL-DPO,Na2TbYTe4_relaxed.cif,1.0002306,-4.494887753719981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2TbYTe4_relaxed.cif,-1.4761287,Na2TbYTe4,6.0,0.0
InvDesFlow-AL-DPO,NaY(TlCl3)2_relaxed.cif,1.0019535,-0.6914078132157806,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaY(TlCl3)2_relaxed.cif,-2.106591,NaY(TlCl3)2,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Na2La5F13_relaxed.cif,1.0012927,-0.9774197338786794,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2La5F13_relaxed.cif,-3.9873285,Na2La5F13,4.0,1.816590212458495
InvDesFlow-AL-DPO,NaSrTlIn_relaxed.cif,-0.0015641674,-0.4515724021137746,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrTlIn_relaxed.cif,-0.21592392,NaSrTlIn,8.0,0.0
InvDesFlow-AL-DPO,NaZrTlCl6_relaxed.cif,0.99987257,-0.7624482853046306,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZrTlCl6_relaxed.cif,-2.0601637,NaZrTlCl6,2.6666666666666665,2.357022603955158
InvDesFlow-AL-DPO,Na7Tl(PtPb)2_relaxed.cif,-0.0008204095,-0.0199120832516054,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Tl(PtPb)2_relaxed.cif,-0.21382596,Na7Tl(PtPb)2,3.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,NdGeAu2_relaxed.cif,0.0017524958,-7.13345231498074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGeAu2_relaxed.cif,-0.66285825,NdGeAu2,5.75,0.82915619758885
InvDesFlow-AL-DPO,Na6Sn_relaxed.cif,-0.002385728,-1.3160569622621696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6Sn_relaxed.cif,-0.045192793,Na6Sn,8.857142857142858,2.294625486315573
InvDesFlow-AL-DPO,Nd(YSi)2_relaxed.cif,-0.00018737838,-9.90581745410288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd(YSi)2_relaxed.cif,-0.6763619,Nd(YSi)2,3.2,1.9390719429665317
InvDesFlow-AL-DPO,Nd2In6Ag_relaxed.cif,0.0014331825,-0.6753940885839312,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2In6Ag_relaxed.cif,-0.3824749,Nd2In6Ag,4.0,4.546060565661952
InvDesFlow-AL-DPO,Nd(AlHg)2_relaxed.cif,-0.0007307902,-7.633645628480833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd(AlHg)2_relaxed.cif,-0.3545106,Nd(AlHg)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,NaCeEuS7_relaxed.cif,0.0056342594,-3.347821073060355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeEuS7_relaxed.cif,-1.4961107,NaCeEuS7,2.8,1.7204650534085253
InvDesFlow-AL-DPO,NaCaIn2Br5_relaxed.cif,0.9977062,-0.5042922175514757,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaIn2Br5_relaxed.cif,-1.6706429,NaCaIn2Br5,3.3333333333333335,1.49071198499986
InvDesFlow-AL-DPO,Nd4Ho2Al2Ga_relaxed.cif,-0.00019226223,-0.7246849903829945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Ho2Al2Ga_relaxed.cif,-0.30187514,Nd4Ho2Al2Ga,3.3333333333333335,1.1547005383792515
InvDesFlow-AL-DPO,NaZn2HgF6_relaxed.cif,0.9995036,-3.926102380228439,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZn2HgF6_relaxed.cif,-2.4439707,NaZn2HgF6,3.3,1.7916472867168916
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InvDesFlow-AL-DPO,Nd2ZnPtO6_relaxed.cif,0.9970176,-2.964009056973086,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2ZnPtO6_relaxed.cif,-2.5697496,Nd2ZnPtO6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Na2Zn3_relaxed.cif,-0.0022589713,-1.1298596210350836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Zn3_relaxed.cif,-0.10807474,Na2Zn3,5.6,1.9595917942265426
InvDesFlow-AL-DPO,NaSmBr4_relaxed.cif,0.99768245,-8.339305083206052e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSmBr4_relaxed.cif,-2.1040194,NaSmBr4,3.3333333333333335,1.3743685418725535
InvDesFlow-AL-DPO,Na4Br7_relaxed.cif,0.9995127,-0.3286324140646346,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Br7_relaxed.cif,-1.4821298,Na4Br7,3.8181818181818183,1.4024771473219557
InvDesFlow-AL-DPO,Na3Cr2SbSe6_relaxed.cif,0.009013403,-7.97269554877467e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Cr2SbSe6_relaxed.cif,-0.88640153,Na3Cr2SbSe6,4.166666666666667,1.8633899812498245
InvDesFlow-AL-DPO,NaTl5Hg4Pb_relaxed.cif,-0.000397712,-0.1681426588753489,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl5Hg4Pb_relaxed.cif,-0.06461006,NaTl5Hg4Pb,8.545454545454545,0.8907235428302467
InvDesFlow-AL-DPO,NaTeO3_relaxed.cif,0.99813354,-1.4382750598294385,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTeO3_relaxed.cif,-1.7170185,NaTeO3,2.2,1.568438714135812
InvDesFlow-AL-DPO,Na2ReCl6_relaxed.cif,1.0009062,-1.2264197088194462e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ReCl6_relaxed.cif,-1.5519774,Na2ReCl6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,Nd8CoOs2CBr4_relaxed.cif,0.00088297576,-8.759383310836042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8CoOs2CBr4_relaxed.cif,-0.9508425,Nd8CoOs2CBr4,4.5,1.5
InvDesFlow-AL-DPO,NaIn4Hg4Pb_relaxed.cif,-0.0010704957,-0.0216352784830902,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn4Hg4Pb_relaxed.cif,-0.0845931,NaIn4Hg4Pb,7.75,1.7853571071357126
InvDesFlow-AL-DPO,Na3InHg2Pb3_relaxed.cif,-0.0021182075,-0.8391203776047013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3InHg2Pb3_relaxed.cif,-0.17403226,Na3InHg2Pb3,7.222222222222222,1.9876159799998132
InvDesFlow-AL-DPO,Nd2Ag3HgBr12_relaxed.cif,0.99929607,-0.1836920980080077,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Ag3HgBr12_relaxed.cif,-1.4424859,Nd2Ag3HgBr12,2.4444444444444446,1.5355861067872503
InvDesFlow-AL-DPO,NaCaTlPb_relaxed.cif,0.0018090196,-6.530869535473926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaTlPb_relaxed.cif,-0.34765106,NaCaTlPb,8.0,0.0
InvDesFlow-AL-DPO,NaLiBiPb_relaxed.cif,-0.00068535656,-0.5885161581163294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiBiPb_relaxed.cif,-0.34433788,NaLiBiPb,8.0,0.0
InvDesFlow-AL-DPO,Na5CuCl8_relaxed.cif,0.0025636926,-1.6568854934842917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5CuCl8_relaxed.cif,-1.7374524,Na5CuCl8,3.4285714285714284,1.635074734608514
InvDesFlow-AL-DPO,Nd2Ir_relaxed.cif,-6.1035156e-05,-0.0659960093949372,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Ir_relaxed.cif,-0.6468663,Nd2Ir,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,NaLiTbNdHg4_relaxed.cif,-0.003225401,-5.1214460083609423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiTbNdHg4_relaxed.cif,-0.42611727,NaLiTbNdHg4,7.875,0.33071891388307384
InvDesFlow-AL-DPO,Nd4Cu3Hg12Pd_relaxed.cif,-0.00027380884,-0.0039008555929515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Cu3Hg12Pd_relaxed.cif,-0.29742107,Nd4Cu3Hg12Pd,5.55,1.9615045245933034
InvDesFlow-AL-DPO,Na2PbS_relaxed.cif,-0.0026378408,-1.3779909806328348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2PbS_relaxed.cif,-0.8659929,Na2PbS,6.0,3.6742346141747673
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InvDesFlow-AL-DPO,Nd2Ga2Pt_relaxed.cif,-0.00025448576,-5.907072246695691e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Ga2Pt_relaxed.cif,-0.89333856,Nd2Ga2Pt,5.0,3.3466401061363023
InvDesFlow-AL-DPO,NdCuPd_relaxed.cif,-0.00030278787,-2.3552363390180094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCuPd_relaxed.cif,-0.573261,NdCuPd,6.0,4.242640687119285
InvDesFlow-AL-DPO,NdBiTePb5_relaxed.cif,-5.7261437e-05,-0.0680612277102561,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdBiTePb5_relaxed.cif,-0.35359365,NdBiTePb5,6.5,1.6583123951777
InvDesFlow-AL-DPO,NdAl5Ir2_relaxed.cif,0.00039166957,-1.2170173401519066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAl5Ir2_relaxed.cif,-0.8187953,NdAl5Ir2,5.25,3.766629793329841
InvDesFlow-AL-DPO,Na2Mg3Tl3Sn2_relaxed.cif,-0.0005597025,-0.0897161690701463,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Mg3Tl3Sn2_relaxed.cif,-0.11078076,Na2Mg3Tl3Sn2,8.4,3.1368774282716245
InvDesFlow-AL-DPO,Na2SmZrO4_relaxed.cif,0.9996542,-1.8555570058816617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SmZrO4_relaxed.cif,-2.911182,Na2SmZrO4,4.75,1.299038105676658
InvDesFlow-AL-DPO,NdSi2NiPt_relaxed.cif,-0.00024728477,-0.067017799360103,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdSi2NiPt_relaxed.cif,-0.95985925,NdSi2NiPt,6.8,4.621688003316537
InvDesFlow-AL-DPO,NdMnGa4_relaxed.cif,-0.0006660521,-7.644918234925066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMnGa4_relaxed.cif,-0.39357102,NdMnGa4,8.0,3.1622776601683795
InvDesFlow-AL-DPO,NdHoSe3_relaxed.cif,1.0000432,-0.0936900738893413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHoSe3_relaxed.cif,-2.1633298,NdHoSe3,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Na2InGaI4_relaxed.cif,0.9976753,-1.0451184100364066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2InGaI4_relaxed.cif,-1.1882014,Na2InGaI4,6.0,0.0
InvDesFlow-AL-DPO,NaTl2InSb2_relaxed.cif,1.0006669,-0.3534271606840717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2InSb2_relaxed.cif,-0.19626637,NaTl2InSb2,3.3333333333333335,0.9428090415820634
InvDesFlow-AL-DPO,Nd8HgIr2SI4_relaxed.cif,-0.00052087754,-5.0868815699116246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8HgIr2SI4_relaxed.cif,-1.200557,Nd8HgIr2SI4,4.5,1.5
InvDesFlow-AL-DPO,NdAlGaNi2_relaxed.cif,-0.0011875853,-0.0257312212060814,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAlGaNi2_relaxed.cif,-0.58877283,NdAlGaNi2,6.8,4.621688003316537
InvDesFlow-AL-DPO,NbCrH8_relaxed.cif,-0.0015346482,-14.235080329769344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCrH8_relaxed.cif,-0.15248303,NbCrH8,4.0,2.0
InvDesFlow-AL-DPO,Na2HoPbBr6_relaxed.cif,0.99869025,-0.0548024528753726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2HoPbBr6_relaxed.cif,-1.9053731,Na2HoPbBr6,3.3,1.9519221295943134
InvDesFlow-AL-DPO,NbTl2F6_relaxed.cif,0.9988425,-0.4797483285323681,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbTl2F6_relaxed.cif,-2.8194828,NbTl2F6,2.4444444444444446,2.060804110110156
InvDesFlow-AL-DPO,NaIn3(Hg2Pb)2_relaxed.cif,-0.0018899441,-0.01454821329093,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn3(Hg2Pb)2_relaxed.cif,-0.07372186,NaIn3(Hg2Pb)2,7.7,2.5317977802344322
InvDesFlow-AL-DPO,Na3Tl2Ga2HgAu_relaxed.cif,-0.0019591749,-0.1718562477392194,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Tl2Ga2HgAu_relaxed.cif,-0.21443251,Na3Tl2Ga2HgAu,4.111111111111111,2.5141574442188355
InvDesFlow-AL-DPO,Nd8SiIr3I4_relaxed.cif,0.0010206364,-8.525493557793184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8SiIr3I4_relaxed.cif,-1.0759561,Nd8SiIr3I4,4.5,1.5
InvDesFlow-AL-DPO,NaErTlCd6_relaxed.cif,-0.0018492192,-5.882556754127764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaErTlCd6_relaxed.cif,-0.1451985,NaErTlCd6,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,NaLi2CdFe2F8_relaxed.cif,1.0005038,-3.255143014111285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2CdFe2F8_relaxed.cif,-2.7786539,NaLi2CdFe2F8,2.857142857142857,1.124858267715973
InvDesFlow-AL-DPO,NdAl(GaRh2)2_relaxed.cif,-0.0008256063,-1.1805947886447289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAl(GaRh2)2_relaxed.cif,-0.8499763,NdAl(GaRh2)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Nb2NiAs_relaxed.cif,5.879253e-05,-6.349591572057271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2NiAs_relaxed.cif,-0.5132704,Nb2NiAs,4.25,2.277608394786075
InvDesFlow-AL-DPO,NaBi2PbAu2_relaxed.cif,-0.0010443255,-3.180857068675671e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBi2PbAu2_relaxed.cif,-0.16542077,NaBi2PbAu2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,NaYbSn_relaxed.cif,-0.0016548708,-0.520262863772981,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaYbSn_relaxed.cif,-0.47466668,NaYbSn,6.0,1.8257418583505538
InvDesFlow-AL-DPO,NaCd2Hg4Pb3_relaxed.cif,-0.0019050315,-0.0211294600638069,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd2Hg4Pb3_relaxed.cif,-0.1128843,NaCd2Hg4Pb3,6.5,1.746424919657298
InvDesFlow-AL-DPO,NaSrDyHfS4_relaxed.cif,0.9992403,-1.676277349531287e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrDyHfS4_relaxed.cif,-2.052178,NaSrDyHfS4,5.25,0.82915619758885
InvDesFlow-AL-DPO,NaCd2H11SO3_relaxed.cif,1.0014082,-0.9242832393566576,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd2H11SO3_relaxed.cif,-0.70558715,NaCd2H11SO3,1.7222222222222223,1.145307118227128
InvDesFlow-AL-DPO,Nd10Pb6CO_relaxed.cif,-0.00022587925,-1.12871457442175e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd10Pb6CO_relaxed.cif,-0.8157865,Nd10Pb6CO,5.333333333333333,4.944132324730441
InvDesFlow-AL-DPO,NbCrP_relaxed.cif,-0.00046186522,-4.664423457333539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCrP_relaxed.cif,-0.7045988,NbCrP,4.333333333333333,0.4714045207910316
InvDesFlow-AL-DPO,NaV2Te3PbO11_relaxed.cif,0.9992392,-0.6883642260384912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaV2Te3PbO11_relaxed.cif,-1.8874364,NaV2Te3PbO11,2.0,0.9428090415820634
InvDesFlow-AL-DPO,Na2MgIn2Sn3_relaxed.cif,-0.0005548261,-0.0432105904772115,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgIn2Sn3_relaxed.cif,-0.12020481,Na2MgIn2Sn3,8.5,1.6583123951777
InvDesFlow-AL-DPO,NaLaEuZn_relaxed.cif,-0.00042704493,-0.0259893162325576,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLaEuZn_relaxed.cif,-0.09603287,NaLaEuZn,7.0,3.3166247903554
InvDesFlow-AL-DPO,NaSr2ReO6_relaxed.cif,0.99738765,-2.171319227538404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr2ReO6_relaxed.cif,-2.696442,NaSr2ReO6,2.8,2.227105745132009
InvDesFlow-AL-DPO,NdCd(S3I)3_relaxed.cif,0.99968636,-0.3047779068874265,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCd(S3I)3_relaxed.cif,-0.8237463,NdCd(S3I)3,1.7142857142857142,0.6998542122237651
InvDesFlow-AL-DPO,Nd2MgInI4_relaxed.cif,-0.0012829974,-3.084672141161326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2MgInI4_relaxed.cif,-1.1132812,Nd2MgInI4,5.625,3.1598061649411346
InvDesFlow-AL-DPO,Nd2Er(InTe2)3_relaxed.cif,1.0001719,-0.1136417808898217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Er(InTe2)3_relaxed.cif,-1.0717857,Nd2Er(InTe2)3,4.5,1.5
InvDesFlow-AL-DPO,Na3MgMn(PO4)3_relaxed.cif,0.9987174,-0.7091263132149115,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3MgMn(PO4)3_relaxed.cif,-2.584396,Na3MgMn(PO4)3,2.1,1.374772708486752
InvDesFlow-AL-DPO,NaHgAu4_relaxed.cif,-0.0009003505,-6.441204761210028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHgAu4_relaxed.cif,-0.18627247,NaHgAu4,6.333333333333333,2.1343747458109497
InvDesFlow-AL-DPO,NdAl6Ga_relaxed.cif,-0.000110298395,-0.8022410427386898,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAl6Ga_relaxed.cif,-0.27070296,NdAl6Ga,6.25,3.897114317029974
InvDesFlow-AL-DPO,Na2In4Pb13_relaxed.cif,-0.0013914332,-4.210312873994462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2In4Pb13_relaxed.cif,-0.059820473,Na2In4Pb13,11.368421052631579,0.48237638894272
InvDesFlow-AL-DPO,NaPtS2_relaxed.cif,0.0015652105,-0.9107124022524818,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPtS2_relaxed.cif,-1.0055163,NaPtS2,4.5,1.5
InvDesFlow-AL-DPO,Na2MgTlF6_relaxed.cif,0.004581347,-7.309365437850214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgTlF6_relaxed.cif,-3.0127413,Na2MgTlF6,3.3,2.238302928559939
InvDesFlow-AL-DPO,NaGaFe2_relaxed.cif,-0.0012655556,-1.085044929922238e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaGaFe2_relaxed.cif,0.11114502,NaGaFe2,6.0,2.0
InvDesFlow-AL-DPO,NaCd4Ga2Hg_relaxed.cif,-0.0016569123,-0.0358421020317139,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd4Ga2Hg_relaxed.cif,-0.087813415,NaCd4Ga2Hg,4.5,1.5811388300841898
InvDesFlow-AL-DPO,NbReRuW_relaxed.cif,5.435571e-05,-0.2755925629285325,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbReRuW_relaxed.cif,-0.12748982,NbReRuW,8.0,0.0
InvDesFlow-AL-DPO,Nb6PdRh_relaxed.cif,0.0009350814,-1.2829346875739248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb6PdRh_relaxed.cif,-0.21745598,Nb6PdRh,4.5,4.330127018922194
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InvDesFlow-AL-DPO,Na2MoBr6_relaxed.cif,0.9975836,-0.3787965457881357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MoBr6_relaxed.cif,-1.3779346,Na2MoBr6,2.5555555555555554,2.2166597048066667
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InvDesFlow-AL-DPO,NdAgHg2Te5_relaxed.cif,0.0008463524,-0.2094240984432691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAgHg2Te5_relaxed.cif,-0.6910373,NdAgHg2Te5,4.222222222222222,1.617802197617893
InvDesFlow-AL-DPO,Na2LiTmF6_relaxed.cif,0.99860895,-0.0328294412386361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiTmF6_relaxed.cif,-3.65591,Na2LiTmF6,4.2,1.469693845669907
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InvDesFlow-AL-DPO,Na3In3PdS8_relaxed.cif,1.0016619,-1.3131344733787153e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3In3PdS8_relaxed.cif,-1.0368042,Na3In3PdS8,4.8,1.4696938456699067
InvDesFlow-AL-DPO,NaLiNb2Cl11_relaxed.cif,0.99913406,-0.2999838593765455,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiNb2Cl11_relaxed.cif,-1.8644655,NaLiNb2Cl11,2.2666666666666666,1.6110727964792764
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InvDesFlow-AL-DPO,Nd3(DySe2)4_relaxed.cif,-0.0017114729,-5.5031531225852434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3(DySe2)4_relaxed.cif,-2.1246676,Nd3(DySe2)4,5.6,0.4898979485566356
InvDesFlow-AL-DPO,NaSnAsPbSe4_relaxed.cif,0.99702764,-1.6251123478329932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSnAsPbSe4_relaxed.cif,-0.6131052,NaSnAsPbSe4,3.5,1.9364916731037085
InvDesFlow-AL-DPO,Nd3Tl3Rh2_relaxed.cif,0.0003511384,-6.851291996005071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Tl3Rh2_relaxed.cif,-0.54348016,Nd3Tl3Rh2,6.75,1.299038105676658
InvDesFlow-AL-DPO,Na5Pb4I_relaxed.cif,-0.0019758232,-0.8119380974108105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Pb4I_relaxed.cif,-0.41929075,Na5Pb4I,8.0,0.0
InvDesFlow-AL-DPO,Na2Hg2Se_relaxed.cif,-0.0020730011,-7.220983931858347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Hg2Se_relaxed.cif,-0.6504817,Na2Hg2Se,4.0,2.0
InvDesFlow-AL-DPO,Na9Pt_relaxed.cif,-0.00012007728,-0.6665945217822573,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na9Pt_relaxed.cif,-0.08007546,Na9Pt,2.7,2.5709920264364885
InvDesFlow-AL-DPO,Nd2CuRh2_relaxed.cif,-0.00031422824,-8.827938491233202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2CuRh2_relaxed.cif,-0.58957833,Nd2CuRh2,4.0,1.7888543819998317
InvDesFlow-AL-DPO,Na3Tl4Hg3Pb_relaxed.cif,-0.0014947504,-0.0230158106594688,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Tl4Hg3Pb_relaxed.cif,-0.14048204,Na3Tl4Hg3Pb,7.363636363636363,1.610913195151759
InvDesFlow-AL-DPO,NbVRu2_relaxed.cif,-0.00071516633,-4.010733220255265,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbVRu2_relaxed.cif,-0.33313113,NbVRu2,8.0,0.0
InvDesFlow-AL-DPO,Na4Bi5_relaxed.cif,0.0070693046,-0.0405633467090909,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Bi5_relaxed.cif,-0.27215412,Na4Bi5,12.0,0.0
InvDesFlow-AL-DPO,Na2PrHfTe4_relaxed.cif,0.99913454,-6.011408915292228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2PrHfTe4_relaxed.cif,-1.3087413,Na2PrHfTe4,5.25,0.82915619758885
InvDesFlow-AL-DPO,NaSr(InAu2)2_relaxed.cif,-0.00042079017,-9.825305048353581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr(InAu2)2_relaxed.cif,-0.4690966,NaSr(InAu2)2,6.0,1.4142135623730951
InvDesFlow-AL-DPO,Na2Sr5Ca4_relaxed.cif,-0.0028904825,-1.066682709617533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Sr5Ca4_relaxed.cif,-0.021966904,Na2Sr5Ca4,6.909090909090909,1.504813214295168
InvDesFlow-AL-DPO,Nd3GaHg3Ir2_relaxed.cif,-7.709116e-05,-6.485876168126609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3GaHg3Ir2_relaxed.cif,-0.5595304,Nd3GaHg3Ir2,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Nd5HoTm3_relaxed.cif,-0.0001267679,-0.4262927769534565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5HoTm3_relaxed.cif,0.034067854,Nd5HoTm3,7.388888888888889,3.0575750901815586
InvDesFlow-AL-DPO,Nd2Pb_relaxed.cif,-0.00042871758,-5.682381549326948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Pb_relaxed.cif,-0.5195084,Nd2Pb,7.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Nd2Ni2I_relaxed.cif,0.00030224025,-1.10378378576383e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Ni2I_relaxed.cif,-0.7310164,Nd2Ni2I,4.8,1.469693845669907
InvDesFlow-AL-DPO,Nd3Bi4AuSe12_relaxed.cif,0.9982171,-0.0144259426407646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Bi4AuSe12_relaxed.cif,-1.1312538,Nd3Bi4AuSe12,4.0,2.1908902300206643
InvDesFlow-AL-DPO,Na2LiCe2Se5_relaxed.cif,1.0083905,-1.3382727822927658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiCe2Se5_relaxed.cif,-1.6324729,Na2LiCe2Se5,6.2,3.124099870362662
InvDesFlow-AL-DPO,Na2NiH5Pd2_relaxed.cif,0.0019734092,-0.1167954218103544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2NiH5Pd2_relaxed.cif,-0.26378226,Na2NiH5Pd2,3.5,1.8027756377319946
InvDesFlow-AL-DPO,NbFe3_relaxed.cif,0.00055813044,-5.382184271673726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbFe3_relaxed.cif,-0.038380012,NbFe3,5.5,4.092676385936225
InvDesFlow-AL-DPO,NdDy14Tl3_relaxed.cif,-0.00032125413,-0.1102408037486907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDy14Tl3_relaxed.cif,-0.08864859,NdDy14Tl3,9.055555555555555,2.094230758330085
InvDesFlow-AL-DPO,Na2S2O7_relaxed.cif,0.99857616,-0.7126621442021077,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2S2O7_relaxed.cif,-2.0699394,Na2S2O7,2.0,1.2792042981336627
InvDesFlow-AL-DPO,Nd3Cu2H7_relaxed.cif,0.008182298,-1.7048716942869369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Cu2H7_relaxed.cif,-0.55572677,Nd3Cu2H7,2.25,1.5877132402714709
InvDesFlow-AL-DPO,Na3SrBr6_relaxed.cif,0.99948764,-0.6115883048109404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3SrBr6_relaxed.cif,-1.9294636,Na3SrBr6,4.1,1.4106735979665885
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InvDesFlow-AL-DPO,NaLiMn2HF9_relaxed.cif,0.9994875,-0.3173562995604252,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiMn2HF9_relaxed.cif,-2.742047,NaLiMn2HF9,2.2142857142857144,1.4232042032265195
InvDesFlow-AL-DPO,NaTbCeScS4_relaxed.cif,-0.0007134378,-6.654655332225458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTbCeScS4_relaxed.cif,-2.1332173,NaTbCeScS4,6.0,0.0
InvDesFlow-AL-DPO,Nd4HgAu2_relaxed.cif,9.172037e-05,-0.8347563849701701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4HgAu2_relaxed.cif,-0.5722085,Nd4HgAu2,3.5714285714285716,1.5907898179514348
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InvDesFlow-AL-DPO,Na2ZrO3_relaxed.cif,1.0010061,-2.34613259871584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ZrO3_relaxed.cif,-2.839271,Na2ZrO3,3.5,1.8929694486000912
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InvDesFlow-AL-DPO,NaCaEu3H7_relaxed.cif,-0.002522558,-0.075982629401358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaEu3H7_relaxed.cif,-0.53285074,NaCaEu3H7,5.166666666666667,2.034425935955617
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InvDesFlow-AL-DPO,Nd2SmCd9_relaxed.cif,-0.0016361885,-7.87473871448348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2SmCd9_relaxed.cif,-0.27074188,Nd2SmCd9,8.0,3.1622776601683795
InvDesFlow-AL-DPO,Nd4In3_relaxed.cif,0.00064652786,-0.0213912328928216,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4In3_relaxed.cif,-0.42910108,Nd4In3,6.714285714285714,1.5779087167410373
InvDesFlow-AL-DPO,Na2TlH_relaxed.cif,-0.0017093793,-0.054870984774657,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2TlH_relaxed.cif,-0.14219177,Na2TlH,1.5,0.5
InvDesFlow-AL-DPO,Nd2HgRh2_relaxed.cif,-0.0012007877,-0.0531593877176058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2HgRh2_relaxed.cif,-0.64549035,Nd2HgRh2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,Nd2SmHo6_relaxed.cif,-0.0006491579,-0.3386509048310558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2SmHo6_relaxed.cif,0.016421586,Nd2SmHo6,11.666666666666666,0.6666666666666666
InvDesFlow-AL-DPO,NdScO3_relaxed.cif,1.0005265,-0.0627153623459668,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdScO3_relaxed.cif,-3.8892689,NdScO3,3.6,1.9595917942265426
InvDesFlow-AL-DPO,NaCaCdF6_relaxed.cif,0.991523,-0.1085722803695835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaCdF6_relaxed.cif,-2.9799793,NaCaCdF6,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Na3La3AlSe8_relaxed.cif,0.9990742,-9.533189500715433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3La3AlSe8_relaxed.cif,-1.7622156,Na3La3AlSe8,4.0,2.449489742783178
InvDesFlow-AL-DPO,Nd2GdErAg2SIO12_relaxed.cif,0.99961317,-0.7529134277942331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GdErAg2SIO12_relaxed.cif,-2.5355494,Nd2GdErAg2SIO12,2.15,1.0136567466356647
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InvDesFlow-AL-DPO,NaSn4Bi3Pb_relaxed.cif,0.0002906993,-0.0017322196073783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSn4Bi3Pb_relaxed.cif,-0.058035553,NaSn4Bi3Pb,11.222222222222221,0.7856742013183861
InvDesFlow-AL-DPO,Nb2Co7_relaxed.cif,-0.00075919926,-1.1301170087351373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2Co7_relaxed.cif,0.020692766,Nb2Co7,7.111111111111111,0.5665577237325317
InvDesFlow-AL-DPO,Na2SnO3_relaxed.cif,0.008470103,-2.339697729976517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2SnO3_relaxed.cif,-1.9891608,Na2SnO3,4.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,Na5Tl3HgPb5_relaxed.cif,-0.0018691234,-0.1499940505945269,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Tl3HgPb5_relaxed.cif,-0.13637424,Na5Tl3HgPb5,8.642857142857142,0.6102859818083951
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InvDesFlow-AL-DPO,Na4Ga7_relaxed.cif,-0.0021931157,-8.04012569281953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Ga7_relaxed.cif,-0.18994212,Na4Ga7,5.818181818181818,2.917601188342039
InvDesFlow-AL-DPO,Na3SiTe4_relaxed.cif,0.9980602,-0.3740650107197036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3SiTe4_relaxed.cif,-0.75052214,Na3SiTe4,2.875,1.899835519196333
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InvDesFlow-AL-DPO,Na3Ti3Se8_relaxed.cif,0.9667072,-0.6147155022119332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ti3Se8_relaxed.cif,-1.2644453,Na3Ti3Se8,3.5714285714285716,1.9166296949998196
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InvDesFlow-AL-DPO,Nb4FeH_relaxed.cif,0.0011052489,-2.6906281708723983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb4FeH_relaxed.cif,-0.14080358,Nb4FeH,3.5,2.29128784747792
InvDesFlow-AL-DPO,NdP2Pt7Pb2_relaxed.cif,-0.0013492852,-0.1659036882386595,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdP2Pt7Pb2_relaxed.cif,-0.59970796,NdP2Pt7Pb2,4.5,3.685557397915997
InvDesFlow-AL-DPO,NdCd4Ag2Pt_relaxed.cif,-0.0012446716,-0.5085239367953245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCd4Ag2Pt_relaxed.cif,-0.30496195,NdCd4Ag2Pt,7.0,2.345207879911715
InvDesFlow-AL-DPO,NaMg2Hg4Pb_relaxed.cif,-0.0016940609,-7.6119598278029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMg2Hg4Pb_relaxed.cif,-0.20045003,NaMg2Hg4Pb,8.0,0.0
InvDesFlow-AL-DPO,Nd6Sn2N_relaxed.cif,-0.00042978674,-7.828152910185396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6Sn2N_relaxed.cif,-0.8118869,Nd6Sn2N,4.0,4.546060565661952
InvDesFlow-AL-DPO,NdScCuAu_relaxed.cif,-0.00013782829,-0.3021211223243485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdScCuAu_relaxed.cif,-0.5032147,NdScCuAu,7.75,3.2691742076555053
InvDesFlow-AL-DPO,Nb2Cu_relaxed.cif,-8.3997846e-05,-7.80045782574041e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2Cu_relaxed.cif,-0.0066655427,Nb2Cu,8.666666666666666,1.247219128924647
InvDesFlow-AL-DPO,Na3ZnH13Pt_relaxed.cif,0.9968729,-0.1051961266554608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3ZnH13Pt_relaxed.cif,-0.2437337,Na3ZnH13Pt,1.5555555555555556,1.3425606637327303
InvDesFlow-AL-DPO,NaSrCa2(HgAu)2_relaxed.cif,-0.0015506074,-5.8828988775324064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrCa2(HgAu)2_relaxed.cif,-0.59668195,NaSrCa2(HgAu)2,7.625,0.4841229182759271
InvDesFlow-AL-DPO,Nd(AlPd)2_relaxed.cif,-0.00023768097,3.84002274331242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd(AlPd)2_relaxed.cif,-0.84209573,Nd(AlPd)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,NaLi2Cu2O3_relaxed.cif,0.9993633,-0.1056827336908478,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2Cu2O3_relaxed.cif,-1.4769213,NaLi2Cu2O3,2.5,0.5
InvDesFlow-AL-DPO,NaSiPH_relaxed.cif,0.002571933,-0.8409459376045066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSiPH_relaxed.cif,-0.2796956,NaSiPH,2.0,1.0
InvDesFlow-AL-DPO,Nb2Al2Fe2Rh_relaxed.cif,0.0003623478,-1.3414758412562653,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2Al2Fe2Rh_relaxed.cif,-0.44469076,Nb2Al2Fe2Rh,6.0,2.32992949004287
InvDesFlow-AL-DPO,NaSrInSn2Pb_relaxed.cif,-5.731359e-05,-1.2266523462712984,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrInSn2Pb_relaxed.cif,-0.22336884,NaSrInSn2Pb,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Nd4Zn5Si2_relaxed.cif,-0.00051131845,-0.0236743730297198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Zn5Si2_relaxed.cif,-0.5155209,Nd4Zn5Si2,5.2727272727272725,3.5952218060518524
InvDesFlow-AL-DPO,NaInHPt_relaxed.cif,-0.0018551573,-2.1440341249980738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaInHPt_relaxed.cif,-0.3664621,NaInHPt,2.5,0.5
InvDesFlow-AL-DPO,Na3CoH6_relaxed.cif,-0.0022738613,-4.203442671681414,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3CoH6_relaxed.cif,-0.3278762,Na3CoH6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Nd2PtCl_relaxed.cif,0.0009981617,-0.1072109291986289,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2PtCl_relaxed.cif,-1.563044,Nd2PtCl,4.166666666666667,1.2801909579781012
InvDesFlow-AL-DPO,Na3Y3ZrTe8_relaxed.cif,1.0002022,-8.262430718954854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Y3ZrTe8_relaxed.cif,-1.4272377,Na3Y3ZrTe8,5.6,0.48989794855663554
InvDesFlow-AL-DPO,NaCd(H3Cl4)2_relaxed.cif,0.9995562,-0.2250317220795592,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd(H3Cl4)2_relaxed.cif,-1.0295316,NaCd(H3Cl4)2,1.5,1.0606601717798212
InvDesFlow-AL-DPO,NaErHgBi_relaxed.cif,-0.0012602247,-0.2886325833178768,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaErHgBi_relaxed.cif,-0.5075296,NaErHgBi,8.0,0.0
InvDesFlow-AL-DPO,Nd2Co2Br_relaxed.cif,-0.0009412952,-9.23183619477609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Co2Br_relaxed.cif,-0.7968097,Nd2Co2Br,4.8,1.469693845669907
InvDesFlow-AL-DPO,NaTlAgSn_relaxed.cif,0.001532644,-0.4969687834161322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlAgSn_relaxed.cif,-0.10745992,NaTlAgSn,6.75,3.307189138830738
InvDesFlow-AL-DPO,NaScCo2H7Rh_relaxed.cif,-0.00032442063,-0.1941029053251243,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaScCo2H7Rh_relaxed.cif,-0.38321853,NaScCo2H7Rh,2.75,1.3616778865306827
InvDesFlow-AL-DPO,NaTiTe2_relaxed.cif,-0.0027404614,-7.229194651830388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTiTe2_relaxed.cif,-0.9698316,NaTiTe2,4.5,1.5
InvDesFlow-AL-DPO,Na4Cd2In2Au_relaxed.cif,-0.0026998818,-0.1352039762883081,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Cd2In2Au_relaxed.cif,-0.22020906,Na4Cd2In2Au,4.611111111111111,2.288592213782887
InvDesFlow-AL-DPO,NbIrPdRh_relaxed.cif,-0.00023630261,-9.035771179965753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbIrPdRh_relaxed.cif,-0.47933492,NbIrPdRh,12.0,0.0
InvDesFlow-AL-DPO,NdDy2Cu_relaxed.cif,-0.00012319162,-7.201608113061186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDy2Cu_relaxed.cif,-0.110057324,NdDy2Cu,7.0,3.3166247903554
InvDesFlow-AL-DPO,Na6Tl5Zn_relaxed.cif,-0.0013716668,-9.691664862424082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6Tl5Zn_relaxed.cif,-0.10403892,Na6Tl5Zn,8.333333333333334,2.211083193570267
InvDesFlow-AL-DPO,Na4CaHg3_relaxed.cif,-0.0031705499,-1.386614967705659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4CaHg3_relaxed.cif,-0.22858627,Na4CaHg3,12.0,0.0
InvDesFlow-AL-DPO,NaCePt4_relaxed.cif,-0.0026806332,-5.6153518139506895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCePt4_relaxed.cif,-0.7679014,NaCePt4,7.833333333333333,2.7335365778094545
InvDesFlow-AL-DPO,Nb4VPd_relaxed.cif,0.0015123524,-1.2841533337191673,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb4VPd_relaxed.cif,-0.1172737,Nb4VPd,8.0,0.0
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InvDesFlow-AL-DPO,Na2Hf2SbSe6_relaxed.cif,0.99924254,-1.0295304523860749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Hf2SbSe6_relaxed.cif,-1.3029307,Na2Hf2SbSe6,4.363636363636363,1.4937887931959075
InvDesFlow-AL-DPO,NdGe2IrRh_relaxed.cif,0.001028508,-0.0337414709049598,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGe2IrRh_relaxed.cif,-0.8361305,NdGe2IrRh,6.8,4.621688003316537
InvDesFlow-AL-DPO,Na2PO_relaxed.cif,0.0032270253,-7.640569848167424,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2PO_relaxed.cif,-1.3245436,Na2PO,1.75,0.82915619758885
InvDesFlow-AL-DPO,NaLi2As2Au_relaxed.cif,-0.0010635331,-2.0333875047632586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2As2Au_relaxed.cif,-0.56449723,NaLi2As2Au,5.666666666666667,1.5986105077709065
InvDesFlow-AL-DPO,NaTe7S10_relaxed.cif,0.99883544,-0.1079901872712869,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTe7S10_relaxed.cif,-0.49095374,NaTe7S10,1.9444444444444444,0.7049209744694178
InvDesFlow-AL-DPO,Nd2TmMgO_relaxed.cif,-0.0011768937,-6.83712578967525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2TmMgO_relaxed.cif,-1.3280277,Nd2TmMgO,4.0,4.0
InvDesFlow-AL-DPO,NaAsHO3_relaxed.cif,0.99850786,-7.693228085794539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAsHO3_relaxed.cif,-1.7597282,NaAsHO3,1.6666666666666667,1.1055415967851332
InvDesFlow-AL-DPO,Nb3Fe3BSe2_relaxed.cif,0.0006777607,9.816206418758808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3Fe3BSe2_relaxed.cif,-0.3770172,Nb3Fe3BSe2,5.333333333333333,2.8674417556808756
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InvDesFlow-AL-DPO,Na2MnZnHgBi2PHO11_relaxed.cif,0.9982519,-0.1219819331514173,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MnZnHgBi2PHO11_relaxed.cif,-1.8635634,Na2MnZnHgBi2PHO11,2.3,1.2288205727444508
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InvDesFlow-AL-DPO,Nd2InSi2_relaxed.cif,0.0006022081,-7.397522420047748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2InSi2_relaxed.cif,-0.6375612,Nd2InSi2,3.6,2.244994432064365
InvDesFlow-AL-DPO,Nd3Ho3TlBi2_relaxed.cif,-0.00072876737,-4.1358437774851336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Ho3TlBi2_relaxed.cif,-0.50264823,Nd3Ho3TlBi2,7.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,Na7Ga3_relaxed.cif,-0.0013815612,-9.893100036022885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Ga3_relaxed.cif,-0.08777839,Na7Ga3,3.9,1.2206555615733703
InvDesFlow-AL-DPO,Na3Hf3MgSe8_relaxed.cif,0.9980668,-9.599014554759289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Hf3MgSe8_relaxed.cif,-1.5283022,Na3Hf3MgSe8,4.8,1.4696938456699067
InvDesFlow-AL-DPO,NaCaErMg_relaxed.cif,-0.0007718392,-7.336637468895475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaErMg_relaxed.cif,0.045274094,NaCaErMg,8.0,2.8284271247461903
InvDesFlow-AL-DPO,NdMgZn3_relaxed.cif,-0.002056852,-1.7938174452382762,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMgZn3_relaxed.cif,-0.2646843,NdMgZn3,6.4,3.2
InvDesFlow-AL-DPO,NaNbAs2_relaxed.cif,-0.0022100732,-7.161609407984694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNbAs2_relaxed.cif,-0.6231797,NaNbAs2,4.5,1.5
InvDesFlow-AL-DPO,NbZnCrRu_relaxed.cif,0.00064381957,-6.89460511100967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbZnCrRu_relaxed.cif,-0.076392636,NbZnCrRu,8.0,0.0
InvDesFlow-AL-DPO,NaInAg2Sn3_relaxed.cif,0.00085345283,-0.4558236598583198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaInAg2Sn3_relaxed.cif,-0.05161871,NaInAg2Sn3,7.571428571428571,2.3211538298959886
InvDesFlow-AL-DPO,NdHoZnSn_relaxed.cif,-0.00024626032,-4.8940111904825336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHoZnSn_relaxed.cif,-0.59877336,NdHoZnSn,8.0,0.0
InvDesFlow-AL-DPO,Nd6Tl2Os_relaxed.cif,0.0011497512,-5.693815413699818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6Tl2Os_relaxed.cif,-0.22986963,Nd6Tl2Os,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,NaRh2Br5_relaxed.cif,-0.00040280074,-0.8023264833683327,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaRh2Br5_relaxed.cif,-0.7600651,NaRh2Br5,3.5,1.5811388300841898
InvDesFlow-AL-DPO,NaInSn4Pb_relaxed.cif,-0.00038304552,-0.4171161048444683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaInSn4Pb_relaxed.cif,-0.049533322,NaInSn4Pb,5.285714285714286,1.2777531299998797
InvDesFlow-AL-DPO,Na2MgZrS4_relaxed.cif,0.99959683,-7.593651557277645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgZrS4_relaxed.cif,-1.6879836,Na2MgZrS4,4.75,1.299038105676658
InvDesFlow-AL-DPO,NdGaAg5_relaxed.cif,-9.29907e-05,-0.803586731487183,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGaAg5_relaxed.cif,-0.21618822,NdGaAg5,5.571428571428571,2.2587697572631282
InvDesFlow-AL-DPO,NaMnSnTe3_relaxed.cif,0.99781847,-0.0133085943701277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMnSnTe3_relaxed.cif,-0.5637735,NaMnSnTe3,3.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,NaMn2ZnO4_relaxed.cif,1.0023826,-0.4330062231544097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMn2ZnO4_relaxed.cif,-1.9087585,NaMn2ZnO4,3.75,1.0897247358851685
InvDesFlow-AL-DPO,Nd3Dy3GeTe3As2_relaxed.cif,-0.00093485415,2.8344482870684665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Dy3GeTe3As2_relaxed.cif,-1.5317038,Nd3Dy3GeTe3As2,6.0,0.0
InvDesFlow-AL-DPO,Na5Sr(GaS4)2_relaxed.cif,0.9998945,-0.0907895435239798,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Sr(GaS4)2_relaxed.cif,-1.3406724,Na5Sr(GaS4)2,2.75,1.75
InvDesFlow-AL-DPO,Na3HPd_relaxed.cif,0.6429497,-1.620564477923949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3HPd_relaxed.cif,-0.17453714,Na3HPd,4.8,3.919183588453085
InvDesFlow-AL-DPO,Nd2YHo3_relaxed.cif,-0.00055821985,-0.4349592582175455,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2YHo3_relaxed.cif,0.018892169,Nd2YHo3,12.0,0.0
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InvDesFlow-AL-DPO,Nd8Al2Te_relaxed.cif,0.00034916773,-5.6283978023824095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8Al2Te_relaxed.cif,-0.4126636,Nd8Al2Te,5.636363636363637,1.610913195151759
InvDesFlow-AL-DPO,NbHg4WO6_relaxed.cif,-0.00011623651,-0.0429204277812961,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbHg4WO6_relaxed.cif,-1.6706054,NbHg4WO6,3.6666666666666665,2.0138409955990957
InvDesFlow-AL-DPO,Nd12In7_relaxed.cif,0.0009927228,-0.0030670370806326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd12In7_relaxed.cif,-0.35868555,Nd12In7,5.473684210526316,2.392277511023897
InvDesFlow-AL-DPO,Na2HPtCl8_relaxed.cif,0.99942136,-1.1456458976865453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2HPtCl8_relaxed.cif,-1.340532,Na2HPtCl8,2.25,2.165063509461097
InvDesFlow-AL-DPO,Nd3SmN4_relaxed.cif,0.0036136732,-1.459235870081731e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3SmN4_relaxed.cif,-1.5303352,Nd3SmN4,6.0,0.0
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InvDesFlow-AL-DPO,NaEuHg2_relaxed.cif,-0.0020198077,-6.47340068536413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaEuHg2_relaxed.cif,-0.43105102,NaEuHg2,8.0,0.0
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InvDesFlow-AL-DPO,Na4TlCd_relaxed.cif,-0.0030231774,-1.2731024410813112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4TlCd_relaxed.cif,-0.09313453,Na4TlCd,8.0,1.4142135623730951
InvDesFlow-AL-DPO,Nd7Mg_relaxed.cif,-2.7388334e-05,-0.2922792838797551,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd7Mg_relaxed.cif,0.0037630498,Nd7Mg,12.0,0.0
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InvDesFlow-AL-DPO,Na4(TlSn)3_relaxed.cif,0.0012251735,-0.2291757779134146,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4(TlSn)3_relaxed.cif,-0.15444683,Na4(TlSn)3,8.0,1.0
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InvDesFlow-AL-DPO,Nd2(SmZn)3_relaxed.cif,-0.0008712858,-1.018460245929878,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2(SmZn)3_relaxed.cif,-0.2105554,Nd2(SmZn)3,4.75,3.3819373146171707
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InvDesFlow-AL-DPO,NdMnP2Ir_relaxed.cif,-0.0006705299,-0.2577467999557485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdMnP2Ir_relaxed.cif,-0.9640403,NdMnP2Ir,6.4,4.800000000000001
InvDesFlow-AL-DPO,NbVFe2_relaxed.cif,0.0007454902,-2.8401381338470785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbVFe2_relaxed.cif,-0.18141004,NbVFe2,7.0,3.3166247903554
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InvDesFlow-AL-DPO,NaSrSmNiO4_relaxed.cif,0.99951124,-0.0816464118540405,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrSmNiO4_relaxed.cif,-2.5216193,NaSrSmNiO4,2.75,1.8540496217739157
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InvDesFlow-AL-DPO,NaLi2HoBi2_relaxed.cif,-0.00040968508,-0.4633122609631613,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLi2HoBi2_relaxed.cif,-0.59652233,NaLi2HoBi2,5.0,1.4142135623730951
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InvDesFlow-AL-DPO,Na3H7O4_relaxed.cif,0.99907756,-1.4495026389720134,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3H7O4_relaxed.cif,-1.2575008,Na3H7O4,1.5714285714285714,0.82065180664829
InvDesFlow-AL-DPO,NbSnIrRh_relaxed.cif,0.00035800785,-2.1504222563526807,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbSnIrRh_relaxed.cif,-0.5396005,NbSnIrRh,12.0,0.0
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InvDesFlow-AL-DPO,Na8Bi2Pb_relaxed.cif,0.0007919073,-8.68103136045422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na8Bi2Pb_relaxed.cif,-0.32727882,Na8Bi2Pb,8.909090909090908,1.378704626191191
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InvDesFlow-AL-DPO,Na2MnAg3Br8_relaxed.cif,1.0042553,-8.840814510820556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MnAg3Br8_relaxed.cif,-1.0873272,Na2MnAg3Br8,4.285714285714286,1.749635530559413
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InvDesFlow-AL-DPO,NbNiAu2_relaxed.cif,0.000120930374,-1.9521558150175105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbNiAu2_relaxed.cif,-0.10673079,NbNiAu2,12.0,0.0
InvDesFlow-AL-DPO,NaTb4Hg5_relaxed.cif,-0.0020553581,-6.287083582671799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTb4Hg5_relaxed.cif,-0.4424153,NaTb4Hg5,8.0,0.0
InvDesFlow-AL-DPO,NaZnInF6_relaxed.cif,1.0010527,-0.8054751912396981,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaZnInF6_relaxed.cif,-2.8139207,NaZnInF6,3.2222222222222223,1.8724777273725242
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InvDesFlow-AL-DPO,NaDy2Tl2Ag_relaxed.cif,-0.00066062063,-5.166903581464873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaDy2Tl2Ag_relaxed.cif,-0.2578744,NaDy2Tl2Ag,8.0,0.0
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InvDesFlow-AL-DPO,NaNiGeAu_relaxed.cif,-0.0012910776,-8.455301086348464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNiGeAu_relaxed.cif,-0.27859932,NaNiGeAu,5.75,3.2691742076555053
InvDesFlow-AL-DPO,Nd8BS6_relaxed.cif,-0.00060697645,-1.8757858069421889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8BS6_relaxed.cif,-1.907968,Nd8BS6,5.6,0.48989794855663554
InvDesFlow-AL-DPO,NaPtSe2_relaxed.cif,0.8877301,-0.6898454658477402,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPtSe2_relaxed.cif,-0.86688197,NaPtSe2,4.5,1.5
InvDesFlow-AL-DPO,NaIn4SnHg3_relaxed.cif,-0.00071721524,-0.1473916473850438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn4SnHg3_relaxed.cif,-0.088782504,NaIn4SnHg3,6.0,0.9428090415820634
InvDesFlow-AL-DPO,Na4Tb3ZrS8_relaxed.cif,1.0005704,-9.373488595012545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Tb3ZrS8_relaxed.cif,-2.0250518,Na4Tb3ZrS8,5.625,0.4841229182759271
InvDesFlow-AL-DPO,Nd2GePd2_relaxed.cif,0.0003993772,-0.8222648114860756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2GePd2_relaxed.cif,-0.8886502,Nd2GePd2,4.8,0.9797958971132712
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InvDesFlow-AL-DPO,Na3EuCdSnF14_relaxed.cif,0.9990548,-0.0370452890377386,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3EuCdSnF14_relaxed.cif,-2.8598657,Na3EuCdSnF14,2.75,1.7853571071357126
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InvDesFlow-AL-DPO,Na2H7Pd_relaxed.cif,0.9983636,-5.565277757638786e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2H7Pd_relaxed.cif,-0.25434417,Na2H7Pd,2.6,1.6852299546352716
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InvDesFlow-AL-DPO,NaTl2In5Sn_relaxed.cif,-8.517131e-05,-0.3509205937734621,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2In5Sn_relaxed.cif,-0.061362036,NaTl2In5Sn,10.777777777777779,1.8425693279752222
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InvDesFlow-AL-DPO,NaCaTlSn_relaxed.cif,0.0006152019,-1.3102093407312343,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaTlSn_relaxed.cif,-0.36637884,NaCaTlSn,8.0,0.0
InvDesFlow-AL-DPO,Na2TlPI6_relaxed.cif,0.9982275,-0.0703517159886458,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2TlPI6_relaxed.cif,-0.9493333,Na2TlPI6,2.7,1.1874342087037917
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InvDesFlow-AL-DPO,NbAl2Au_relaxed.cif,0.0010138676,-1.1097256394416384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbAl2Au_relaxed.cif,-0.4503671,NbAl2Au,8.5,2.692582403567252
InvDesFlow-AL-DPO,NaPrInGa_relaxed.cif,-0.0009186007,-0.6283851719283121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPrInGa_relaxed.cif,-0.3222938,NaPrInGa,8.0,0.0
InvDesFlow-AL-DPO,NaAg3BiSe5_relaxed.cif,0.0017813779,-0.5194108789485287,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAg3BiSe5_relaxed.cif,-0.30155447,NaAg3BiSe5,3.5,2.202271554554524
InvDesFlow-AL-DPO,NaSrEu2Pb_relaxed.cif,3.4894794e-05,-0.7520608745163366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrEu2Pb_relaxed.cif,-0.24273635,NaSrEu2Pb,4.8,3.919183588453085
InvDesFlow-AL-DPO,NdAl3Ag2_relaxed.cif,0.0009377524,-1.1138277893809725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdAl3Ag2_relaxed.cif,-0.3817861,NdAl3Ag2,9.0,4.123105625617661
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InvDesFlow-AL-DPO,Na3Ce2PrTe6_relaxed.cif,0.9983411,-5.401644611962649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ce2PrTe6_relaxed.cif,-1.5015029,Na3Ce2PrTe6,6.0,0.0
InvDesFlow-AL-DPO,Na2Ho(ZrS3)2_relaxed.cif,1.0008506,-1.483074251030829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Ho(ZrS3)2_relaxed.cif,-1.9067541,Na2Ho(ZrS3)2,4.7272727272727275,1.2128785512842122
InvDesFlow-AL-DPO,NdGaRh_relaxed.cif,-0.00043986738,-0.4553175104774425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGaRh_relaxed.cif,-0.8212838,NdGaRh,5.333333333333333,3.299831645537222
InvDesFlow-AL-DPO,Nd2TlAu2_relaxed.cif,0.00087231025,-2.95964664432154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2TlAu2_relaxed.cif,-0.68411434,Nd2TlAu2,4.8,2.7129319932501077
InvDesFlow-AL-DPO,NaAg2(TeCl4)3_relaxed.cif,1.0004135,-0.1176212150752562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAg2(TeCl4)3_relaxed.cif,-1.0820506,NaAg2(TeCl4)3,2.111111111111111,1.1493422703098446
InvDesFlow-AL-DPO,NaLiIn_relaxed.cif,-0.0032463744,-1.0247245595536223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiIn_relaxed.cif,-0.14535211,NaLiIn,9.0,3.1622776601683795
InvDesFlow-AL-DPO,Na2InSnPb2_relaxed.cif,0.027903374,-0.5178284939667441,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2InSnPb2_relaxed.cif,-0.13412906,Na2InSnPb2,9.583333333333334,1.8008485654145256
InvDesFlow-AL-DPO,Nd5InHg2_relaxed.cif,-0.00081764907,-0.2727414786130331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5InHg2_relaxed.cif,-0.36826867,Nd5InHg2,8.25,2.277608394786075
InvDesFlow-AL-DPO,Na4HgF5_relaxed.cif,1.0000856,-1.5885838171961048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4HgF5_relaxed.cif,-2.623322,Na4HgF5,4.2,1.661324772583615
InvDesFlow-AL-DPO,NaCeH4_relaxed.cif,-0.0005301051,-0.0733023559695057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeH4_relaxed.cif,-0.4948192,NaCeH4,5.666666666666667,2.211083193570267
InvDesFlow-AL-DPO,NaHo2Ga9Fe2_relaxed.cif,-0.0015145838,-7.649751114025877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHo2Ga9Fe2_relaxed.cif,-0.3693897,NaHo2Ga9Fe2,6.571428571428571,2.610809554642438
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InvDesFlow-AL-DPO,NaAgBr3_relaxed.cif,1.0000376,-9.087143277194701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAgBr3_relaxed.cif,-1.1282527,NaAgBr3,2.8,1.9390719429665317
InvDesFlow-AL-DPO,Nd2Y2PSeS2_relaxed.cif,-0.0016609356,-8.881996180070448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Y2PSeS2_relaxed.cif,-2.0890374,Nd2Y2PSeS2,6.0,0.0
InvDesFlow-AL-DPO,NaCd2InPb8_relaxed.cif,-0.0018105917,-0.0157579622762111,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd2InPb8_relaxed.cif,-0.061479665,NaCd2InPb8,12.0,0.0
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InvDesFlow-AL-DPO,Nd3Er3Sb2Rh_relaxed.cif,6.8582594e-06,-1.7935705422206535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Er3Sb2Rh_relaxed.cif,-0.85992277,Nd3Er3Sb2Rh,6.333333333333333,3.197221015541813
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InvDesFlow-AL-DPO,Na4Sr_relaxed.cif,-0.0035025254,-1.2685347215333874e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Sr_relaxed.cif,0.027946413,Na4Sr,8.4,2.8
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InvDesFlow-AL-DPO,NaSnH4F10_relaxed.cif,1.0010158,-0.2054231481846227,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSnH4F10_relaxed.cif,-2.3338013,NaSnH4F10,1.5625,1.4986973510352248
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InvDesFlow-AL-DPO,Nd2HgP_relaxed.cif,-0.000676021,-7.535255568374957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2HgP_relaxed.cif,-1.0390893,Nd2HgP,4.5,1.5
InvDesFlow-AL-DPO,Na3Er2SnSe6_relaxed.cif,0.9999106,-0.3539080982955358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Er2SnSe6_relaxed.cif,-1.5600642,Na3Er2SnSe6,6.0,0.0
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InvDesFlow-AL-DPO,Nd2ErZrSb4_relaxed.cif,2.8621405e-05,2.065570256024926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2ErZrSb4_relaxed.cif,-1.1310093,Nd2ErZrSb4,6.0,0.0
InvDesFlow-AL-DPO,NaH4Pd_relaxed.cif,0.99785733,-4.198629210142993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH4Pd_relaxed.cif,-0.294652,NaH4Pd,2.3333333333333335,1.6996731711975952
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InvDesFlow-AL-DPO,Na7Tl9In4_relaxed.cif,-0.0014082938,-8.057600556163414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Tl9In4_relaxed.cif,-0.10955435,Na7Tl9In4,8.7,1.0535653752852738
InvDesFlow-AL-DPO,NaTmBi_relaxed.cif,-0.00090365857,-7.357211259674628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTmBi_relaxed.cif,-0.5678913,NaTmBi,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,Na2ReHgBr8_relaxed.cif,0.9999043,-0.0315882113825436,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ReHgBr8_relaxed.cif,-1.1274801,Na2ReHgBr8,2.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,NaRuO3_relaxed.cif,0.92913306,-1.7841210285981522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaRuO3_relaxed.cif,-1.6100055,NaRuO3,2.2,0.7483314773547882
InvDesFlow-AL-DPO,Na2Mn3AgBr8_relaxed.cif,0.998564,-0.023146251232183,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Mn3AgBr8_relaxed.cif,-1.2117858,Na2Mn3AgBr8,2.7857142857142856,1.4725377234348787
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InvDesFlow-AL-DPO,Nd2Ge2Ir_relaxed.cif,0.0007623024,-7.61825761651379e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Ge2Ir_relaxed.cif,-0.86320126,Nd2Ge2Ir,5.6,3.3823069050575527
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InvDesFlow-AL-DPO,Na4TlAs2_relaxed.cif,0.99816704,-0.5537023948806927,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4TlAs2_relaxed.cif,-0.42819816,Na4TlAs2,2.5714285714285716,1.178030178747903
InvDesFlow-AL-DPO,NaSn7_relaxed.cif,0.00037045032,-6.68844028468297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSn7_relaxed.cif,-0.029307306,NaSn7,8.25,1.0897247358851685
InvDesFlow-AL-DPO,Na2ZrInSe4_relaxed.cif,1.0001087,-1.1585179747195626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ZrInSe4_relaxed.cif,-1.2630352,Na2ZrInSe4,5.25,0.82915619758885
InvDesFlow-AL-DPO,NaFePO4_relaxed.cif,0.9993048,-0.422492057662253,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaFePO4_relaxed.cif,-2.4680905,NaFePO4,2.2857142857142856,1.4846149779161808
InvDesFlow-AL-DPO,NaHgBr3_relaxed.cif,0.9993943,-0.0299251883031013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHgBr3_relaxed.cif,-1.251482,NaHgBr3,2.65,1.3518505834595773
InvDesFlow-AL-DPO,NaTb2Co_relaxed.cif,-0.0006474927,-0.363961412983647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTb2Co_relaxed.cif,-0.09106787,NaTb2Co,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Nd6AlPt2_relaxed.cif,0.0002447404,-0.510694805662669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6AlPt2_relaxed.cif,-0.6137365,Nd6AlPt2,3.3333333333333335,2.3333333333333335
InvDesFlow-AL-DPO,NdGa4IrPd2_relaxed.cif,0.00012303889,-9.261883277967525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGa4IrPd2_relaxed.cif,-0.6949364,NdGa4IrPd2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Na6PdSeS_relaxed.cif,1.0007637,-0.0088053345578484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6PdSeS_relaxed.cif,-0.92918134,Na6PdSeS,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Na4(PtPb)3_relaxed.cif,-0.002247706,-0.0238134519099845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4(PtPb)3_relaxed.cif,-0.27237976,Na4(PtPb)3,4.3,1.7916472867168916
InvDesFlow-AL-DPO,Na3Cd5Sn2_relaxed.cif,-0.0013399087,-0.0452204349384158,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Cd5Sn2_relaxed.cif,-0.14932409,Na3Cd5Sn2,6.7,1.8466185312619385
InvDesFlow-AL-DPO,Nd6AgPtCI3_relaxed.cif,0.00161957,-0.5585234825738515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6AgPtCI3_relaxed.cif,-0.90417457,Nd6AgPtCI3,3.5,2.5
InvDesFlow-AL-DPO,NdCSO7_relaxed.cif,0.99863374,-0.0671942142959162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCSO7_relaxed.cif,-2.4923956,NdCSO7,2.1,1.9209372712298547
InvDesFlow-AL-DPO,NaLa2Rh_relaxed.cif,-0.00075566396,-0.2918573683036993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLa2Rh_relaxed.cif,-0.4333262,NaLa2Rh,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Na3HfSe4_relaxed.cif,0.99995875,-7.377445656572083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3HfSe4_relaxed.cif,-1.4145414,Na3HfSe4,4.25,2.0463381929681126
InvDesFlow-AL-DPO,Na5Pd_relaxed.cif,-0.0029555373,-1.1116436011405513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Pd_relaxed.cif,-0.067158274,Na5Pd,6.0,1.9148542155126762
InvDesFlow-AL-DPO,NbAl2ZnAgAu_relaxed.cif,0.0017842501,-9.74930423571748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbAl2ZnAgAu_relaxed.cif,-0.26650596,NbAl2ZnAgAu,11.333333333333334,0.9428090415820634
InvDesFlow-AL-DPO,Nd6TmTl_relaxed.cif,0.000117670745,-4.897124417989991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6TmTl_relaxed.cif,-0.08232394,Nd6TmTl,12.0,0.0
InvDesFlow-AL-DPO,Na4InBi2PbS8_relaxed.cif,0.99969363,-7.866886575053886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4InBi2PbS8_relaxed.cif,-1.0501007,Na4InBi2PbS8,5.5,0.8660254037844386
InvDesFlow-AL-DPO,Na2ZrSn2Se5_relaxed.cif,0.9997848,-0.5078905565711109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ZrSn2Se5_relaxed.cif,-1.1720445,Na2ZrSn2Se5,2.9,0.99498743710662
InvDesFlow-AL-DPO,NaCaIn5I8_relaxed.cif,0.99844956,-0.2214654522190418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaIn5I8_relaxed.cif,-1.0099893,NaCaIn5I8,5.333333333333333,0.8692269873603531
InvDesFlow-AL-DPO,Na2LaCdI6_relaxed.cif,0.9987736,-0.8283078588915572,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LaCdI6_relaxed.cif,-1.4526335,Na2LaCdI6,4.8,0.9797958971132713
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InvDesFlow-AL-DPO,NdDyPdRh_relaxed.cif,-0.00058852136,-0.5862854748843364,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyPdRh_relaxed.cif,-0.8222184,NdDyPdRh,8.0,0.0
InvDesFlow-AL-DPO,NaY2Rh_relaxed.cif,-0.0006483905,-1.4199446112479757,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaY2Rh_relaxed.cif,-0.45672208,NaY2Rh,4.0,1.224744871391589
InvDesFlow-AL-DPO,NaSr(SmTe2)2_relaxed.cif,0.99854124,-2.677101013742609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr(SmTe2)2_relaxed.cif,-1.5953622,NaSr(SmTe2)2,6.0,0.0
InvDesFlow-AL-DPO,Na3Sr(CO3)4_relaxed.cif,0.9999505,-0.6493431340413901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Sr(CO3)4_relaxed.cif,-2.033829,Na3Sr(CO3)4,2.3,1.8193405398660252
InvDesFlow-AL-DPO,Na2InAsO_relaxed.cif,-0.002280265,-2.2884657481167925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2InAsO_relaxed.cif,-0.910761,Na2InAsO,4.8,3.919183588453085
InvDesFlow-AL-DPO,Na2In2GaHgTe6_relaxed.cif,0.9998697,-0.3938241804562077,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2In2GaHgTe6_relaxed.cif,-0.6692437,Na2In2GaHgTe6,2.8333333333333335,1.0671873729054748
InvDesFlow-AL-DPO,Na6ZnAu2_relaxed.cif,-0.003400255,-0.5833795268829985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6ZnAu2_relaxed.cif,-0.25734174,Na6ZnAu2,4.444444444444445,3.2697642154582582
InvDesFlow-AL-DPO,Na5Tl6_relaxed.cif,-0.0009496659,-0.1906045452286862,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Tl6_relaxed.cif,-0.09986872,Na5Tl6,7.7272727272727275,0.44536177141512334
InvDesFlow-AL-DPO,NdCo5_relaxed.cif,-0.001858212,-1.606969319745026,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdCo5_relaxed.cif,-0.04090838,NdCo5,7.0,1.0
InvDesFlow-AL-DPO,NaH10(NO)2_relaxed.cif,0.99868083,-0.8674420234376016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH10(NO)2_relaxed.cif,-1.048921,NaH10(NO)2,1.6,0.9521904571390466
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InvDesFlow-AL-DPO,Na7Hg4_relaxed.cif,-0.0028104186,-0.7022082035936215,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Hg4_relaxed.cif,-0.21816319,Na7Hg4,8.0,1.8586407545691703
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InvDesFlow-AL-DPO,NdIrPb_relaxed.cif,0.00022938475,-2.2843040333383563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdIrPb_relaxed.cif,-0.5435501,NdIrPb,4.0,0.816496580927726
InvDesFlow-AL-DPO,Na2NdSn5S8_relaxed.cif,0.9989784,-0.1655562902218336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2NdSn5S8_relaxed.cif,-1.1924851,Na2NdSn5S8,3.75,1.346291201783626
InvDesFlow-AL-DPO,NaH2F3_relaxed.cif,1.0013406,-1.90676575574656,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaH2F3_relaxed.cif,-2.248559,NaH2F3,2.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,NaSrIn2Br5_relaxed.cif,0.9980016,-0.3130360772620814,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrIn2Br5_relaxed.cif,-1.7050731,NaSrIn2Br5,3.7777777777777777,1.1811273125260722
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InvDesFlow-AL-DPO,NaTlHg3_relaxed.cif,-0.0024249107,-0.0206590344359376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlHg3_relaxed.cif,-0.14956445,NaTlHg3,8.8,1.2489995996796794
InvDesFlow-AL-DPO,Na5Sn4_relaxed.cif,1.0010605,-0.4078845699972686,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5Sn4_relaxed.cif,-0.16927375,Na5Sn4,6.666666666666667,1.632993161855452
InvDesFlow-AL-DPO,Nd6Pt2SI3_relaxed.cif,-0.0002715066,-9.736708421786937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6Pt2SI3_relaxed.cif,-1.4198221,Nd6Pt2SI3,4.5,1.5
InvDesFlow-AL-DPO,Na3AgPb4_relaxed.cif,0.0014209636,-5.776446704014351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3AgPb4_relaxed.cif,-0.14636512,Na3AgPb4,7.75,2.8613807855648994
InvDesFlow-AL-DPO,NaTb(PrTe2)2_relaxed.cif,0.99954104,-4.11902284557545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTb(PrTe2)2_relaxed.cif,-1.5815506,NaTb(PrTe2)2,6.0,0.0
InvDesFlow-AL-DPO,Na2Mn2AgTe6_relaxed.cif,0.99998415,-9.466930681959348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Mn2AgTe6_relaxed.cif,-0.45841768,Na2Mn2AgTe6,4.0,1.8586407545691703
InvDesFlow-AL-DPO,Na5NdRh2_relaxed.cif,-0.0028838664,-0.3528344375155622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5NdRh2_relaxed.cif,0.0025113076,Na5NdRh2,5.25,2.331844763272204
InvDesFlow-AL-DPO,Na6Cd2Pb_relaxed.cif,-0.0033980012,-0.7615548209564034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6Cd2Pb_relaxed.cif,-0.08780437,Na6Cd2Pb,10.0,0.816496580927726
InvDesFlow-AL-DPO,Na2Tl5_relaxed.cif,-0.00075470656,-0.1472714913788845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Tl5_relaxed.cif,-0.0801589,Na2Tl5,8.0,0.0
InvDesFlow-AL-DPO,Nd10Ho3MgSc2_relaxed.cif,-0.00047062337,-0.1553039238941435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd10Ho3MgSc2_relaxed.cif,0.0115458965,Nd10Ho3MgSc2,11.625,0.4841229182759271
InvDesFlow-AL-DPO,Nd(SnRh)2_relaxed.cif,0.00013782457,6.669654424052975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd(SnRh)2_relaxed.cif,-0.7165879,Nd(SnRh)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,NaPrAu2_relaxed.cif,-0.0018924102,-0.5437196780570361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaPrAu2_relaxed.cif,-0.61346877,NaPrAu2,9.0,0.7071067811865476
InvDesFlow-AL-DPO,Na3PdPt_relaxed.cif,-0.0028582439,-1.232104426557017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3PdPt_relaxed.cif,-0.19095549,Na3PdPt,4.6,1.8547236990991407
InvDesFlow-AL-DPO,NaBiPb_relaxed.cif,-0.0026865676,-0.0249054717474837,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBiPb_relaxed.cif,-0.17125688,NaBiPb,8.333333333333334,2.62466929133727
InvDesFlow-AL-DPO,Na4V3H13_relaxed.cif,-0.001068715,-3.298385717244949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4V3H13_relaxed.cif,-0.2839365,Na4V3H13,2.7,1.7349351572897473
InvDesFlow-AL-DPO,NdDyHo6Sc_relaxed.cif,-0.0011977926,-0.4872098875904387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyHo6Sc_relaxed.cif,0.013469517,NdDyHo6Sc,12.0,0.0
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InvDesFlow-AL-DPO,NdDyCdHg_relaxed.cif,-0.00087082386,-6.745302179743461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyCdHg_relaxed.cif,-0.3861292,NdDyCdHg,8.0,0.0
InvDesFlow-AL-DPO,Na5CaTlAg5_relaxed.cif,-0.0016169734,-1.096166733212935,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na5CaTlAg5_relaxed.cif,-0.13032952,Na5CaTlAg5,11.5,1.118033988749895
InvDesFlow-AL-DPO,Nd8Ir2Os_relaxed.cif,0.0007521808,-8.258095090801117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8Ir2Os_relaxed.cif,-0.34762013,Nd8Ir2Os,3.272727272727273,2.1358800226310417
InvDesFlow-AL-DPO,NdBH4_relaxed.cif,0.001332622,-7.297486606323883e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdBH4_relaxed.cif,-0.5402179,NdBH4,3.3333333333333335,4.027681991198191
InvDesFlow-AL-DPO,NbCd2MoN4_relaxed.cif,0.16511965,-1.003764867872827,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbCd2MoN4_relaxed.cif,-0.5566057,NbCd2MoN4,2.125,0.7806247497997998
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InvDesFlow-AL-DPO,NdNiPb2_relaxed.cif,-0.000848908,-0.0831312528825483,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdNiPb2_relaxed.cif,-0.35154897,NdNiPb2,4.75,2.8613807855648994
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InvDesFlow-AL-DPO,Nd4Sm5_relaxed.cif,-0.0005289987,-0.4889734150379857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Sm5_relaxed.cif,0.014926329,Nd4Sm5,12.0,0.0
InvDesFlow-AL-DPO,Na3TbSmDyS6_relaxed.cif,1.0006076,-0.0063202289351808,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3TbSmDyS6_relaxed.cif,-2.100571,Na3TbSmDyS6,6.0,0.0
InvDesFlow-AL-DPO,NaCePrHg_relaxed.cif,-0.0015112013,-0.4640948964011837,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCePrHg_relaxed.cif,-0.023077488,NaCePrHg,8.0,0.0
InvDesFlow-AL-DPO,Na3Nd(ErTe3)2_relaxed.cif,0.99954736,-0.0248024908253265,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Nd(ErTe3)2_relaxed.cif,-1.4764042,Na3Nd(ErTe3)2,6.0,0.0
InvDesFlow-AL-DPO,Na2La4SnPtS10_relaxed.cif,1.0001632,-0.2701604522850126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2La4SnPtS10_relaxed.cif,-1.7643645,Na2La4SnPtS10,3.0,1.5275252316519468
InvDesFlow-AL-DPO,NaSrCaIn_relaxed.cif,-0.0014186315,-7.912237484466916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSrCaIn_relaxed.cif,-0.20033097,NaSrCaIn,7.25,3.112474899497183
InvDesFlow-AL-DPO,NaLa(PH4)2_relaxed.cif,-0.0019064732,-0.2039580709655582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLa(PH4)2_relaxed.cif,-0.41928235,NaLa(PH4)2,3.25,2.6180463454008347
InvDesFlow-AL-DPO,Na3Se_relaxed.cif,0.66796184,-1.1998390848809433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Se_relaxed.cif,-0.766775,Na3Se,3.5,2.179449471770337
InvDesFlow-AL-DPO,Na6CaPb5_relaxed.cif,-0.001104325,-0.0037253817038552,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6CaPb5_relaxed.cif,-0.23660482,Na6CaPb5,11.0,1.0
InvDesFlow-AL-DPO,Na2ScMnH8_relaxed.cif,0.0028583445,-5.899652564498203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ScMnH8_relaxed.cif,-0.3625625,Na2ScMnH8,3.5,3.068658773253661
InvDesFlow-AL-DPO,Nb(GaNi)2_relaxed.cif,0.0006048605,-1.1883674662411673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb(GaNi)2_relaxed.cif,-0.43970507,Nb(GaNi)2,6.4,1.3564659966250536
InvDesFlow-AL-DPO,NaNdPb_relaxed.cif,-0.0017107166,-0.4255520435548355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNdPb_relaxed.cif,-0.3426979,NaNdPb,7.0,1.1547005383792515
InvDesFlow-AL-DPO,Na7Li2In3_relaxed.cif,-0.0026910305,-4.887573655372061e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Li2In3_relaxed.cif,-0.06921748,Na7Li2In3,6.416666666666667,2.812422838447701
InvDesFlow-AL-DPO,Na2Sr(Cd3Ag)2_relaxed.cif,-0.0005715862,-8.94840436471737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Sr(Cd3Ag)2_relaxed.cif,-0.2022892,Na2Sr(Cd3Ag)2,8.454545454545455,4.00825594273611
InvDesFlow-AL-DPO,NaAl(TlP)2_relaxed.cif,1.000395,-0.0842603098418691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAl(TlP)2_relaxed.cif,-0.29805988,NaAl(TlP)2,2.6666666666666665,1.7950549357115013
InvDesFlow-AL-DPO,NdHo3MgSc_relaxed.cif,-0.00046266988,-0.3296171400270949,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHo3MgSc_relaxed.cif,0.007009983,NdHo3MgSc,12.0,0.0
InvDesFlow-AL-DPO,Na4Y3HoSe8_relaxed.cif,1.0007702,-1.5737925181584753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Y3HoSe8_relaxed.cif,-1.8266888,Na4Y3HoSe8,6.0,0.0
InvDesFlow-AL-DPO,NaBHO3F2_relaxed.cif,0.9992043,-2.625302717153092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBHO3F2_relaxed.cif,-2.1160104,NaBHO3F2,1.625,0.9921567416492215
InvDesFlow-AL-DPO,Nd2ErMnSe5_relaxed.cif,0.006036345,-0.0479813867621559,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2ErMnSe5_relaxed.cif,-1.6675056,Nd2ErMnSe5,4.222222222222222,2.57240820062005
InvDesFlow-AL-DPO,NaCeSnPb_relaxed.cif,-0.00044968724,-8.290847055116729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeSnPb_relaxed.cif,-0.3555444,NaCeSnPb,12.0,0.0
InvDesFlow-AL-DPO,Nd8PC2SeBr4_relaxed.cif,-0.00026924163,-1.268878385088788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8PC2SeBr4_relaxed.cif,-1.3987817,Nd8PC2SeBr4,4.25,1.7853571071357126
InvDesFlow-AL-DPO,Na4CdIn_relaxed.cif,-0.002875112,-0.0235362442900967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4CdIn_relaxed.cif,-0.076962374,Na4CdIn,9.333333333333334,3.7712361663282534
InvDesFlow-AL-DPO,Nd3YIn_relaxed.cif,8.833408e-05,-0.1364466073639646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3YIn_relaxed.cif,-0.2083546,Nd3YIn,6.1,2.913760456866693
InvDesFlow-AL-DPO,NbTe2S5_relaxed.cif,1.0001551,-0.2274182580319883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbTe2S5_relaxed.cif,-0.6822474,NbTe2S5,1.75,0.4330127018922193
InvDesFlow-AL-DPO,Na2MgTl6_relaxed.cif,0.00017245114,-0.2457757707344523,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2MgTl6_relaxed.cif,-0.058442876,Na2MgTl6,8.222222222222221,0.41573970964154905
InvDesFlow-AL-DPO,Na2LiMgSb2_relaxed.cif,1.0003295,-1.4078912031833885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiMgSb2_relaxed.cif,-0.5867929,Na2LiMgSb2,4.333333333333333,0.4714045207910316
InvDesFlow-AL-DPO,NaCe(SnAu)2_relaxed.cif,-0.0003058985,-6.91810118789564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCe(SnAu)2_relaxed.cif,-0.5787859,NaCe(SnAu)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,Nb(SnPd8)2_relaxed.cif,3.322214e-05,-1.2263681754828422,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb(SnPd8)2_relaxed.cif,-0.28502232,Nb(SnPd8)2,9.421052631578947,1.9551763811586012
InvDesFlow-AL-DPO,NaTl2Hg_relaxed.cif,-0.002057895,-0.007041745942335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTl2Hg_relaxed.cif,-0.10564248,NaTl2Hg,7.5,2.598076211353316
InvDesFlow-AL-DPO,NaIn2Hg6Pb_relaxed.cif,-0.0021044835,-0.2449735445459503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn2Hg6Pb_relaxed.cif,-0.07488768,NaIn2Hg6Pb,6.4,0.66332495807108
InvDesFlow-AL-DPO,Nb3AlO_relaxed.cif,-0.0021462515,-1.609021911599236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3AlO_relaxed.cif,-1.0674636,Nb3AlO,4.0,2.5298221281347035
InvDesFlow-AL-DPO,NdNiAu2_relaxed.cif,0.00034752116,-7.816921660274088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdNiAu2_relaxed.cif,-0.62049997,NdNiAu2,4.0,1.7320508075688772
InvDesFlow-AL-DPO,NaSr5CuHg2_relaxed.cif,-0.001582522,-0.0122523134029535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr5CuHg2_relaxed.cif,-0.2733164,NaSr5CuHg2,3.6666666666666665,2.1081851067789197
InvDesFlow-AL-DPO,Na3Pb7_relaxed.cif,-0.0005135909,-0.002707414841206,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Pb7_relaxed.cif,-0.13614276,Na3Pb7,9.2,2.3151673805580453
InvDesFlow-AL-DPO,Na6LiPb5_relaxed.cif,0.7137451,-9.48051167763569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na6LiPb5_relaxed.cif,-0.17103997,Na6LiPb5,10.333333333333334,1.699673171197595
InvDesFlow-AL-DPO,NdDyGaRu_relaxed.cif,-0.0012000501,-7.239528372313163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdDyGaRu_relaxed.cif,-0.47303694,NdDyGaRu,8.5,0.5
InvDesFlow-AL-DPO,Nd4SnTe2Se_relaxed.cif,0.0017961487,-5.722991956955873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4SnTe2Se_relaxed.cif,-1.5618117,Nd4SnTe2Se,6.0,0.0
InvDesFlow-AL-DPO,Na2LaCdO4_relaxed.cif,0.99965644,-0.3436875394110734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LaCdO4_relaxed.cif,-2.2410765,Na2LaCdO4,5.5,0.8660254037844386
InvDesFlow-AL-DPO,NaTb(TlCd2)2_relaxed.cif,-0.0020753741,-8.620823464725635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTb(TlCd2)2_relaxed.cif,-0.1927742,NaTb(TlCd2)2,12.0,0.0
InvDesFlow-AL-DPO,Na4AgF5_relaxed.cif,1.0000057,-2.260931691470207e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4AgF5_relaxed.cif,-2.6005254,Na4AgF5,6.0,0.0
InvDesFlow-AL-DPO,Nd5CSeS3_relaxed.cif,0.9984789,-0.0317058924798673,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5CSeS3_relaxed.cif,-1.8469832,Nd5CSeS3,3.4,1.7435595774162695
InvDesFlow-AL-DPO,NaBi(PbAu)2_relaxed.cif,-0.0017467141,-2.830305841317101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaBi(PbAu)2_relaxed.cif,-0.20356104,NaBi(PbAu)2,5.166666666666667,2.4094720491334933
InvDesFlow-AL-DPO,NbGaNiPd_relaxed.cif,0.0004989542,-0.1405663353573535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbGaNiPd_relaxed.cif,-0.43932053,NbGaNiPd,9.0,1.7320508075688772
InvDesFlow-AL-DPO,NaTlIn9Sn5_relaxed.cif,0.0008724779,-0.1086771700313838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlIn9Sn5_relaxed.cif,-0.07167154,NaTlIn9Sn5,9.3125,0.8454843286542927
InvDesFlow-AL-DPO,Na4Nd3SmTe8_relaxed.cif,0.9973239,-1.1103495636764406e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Nd3SmTe8_relaxed.cif,-1.4484164,Na4Nd3SmTe8,6.0,0.0
InvDesFlow-AL-DPO,Na3Mn(HBr3)3_relaxed.cif,0.9991684,-0.2359381597256891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Mn(HBr3)3_relaxed.cif,-1.1967314,Na3Mn(HBr3)3,1.875,1.5360257159305635
InvDesFlow-AL-DPO,NdEr2Zr_relaxed.cif,-0.0003235899,-6.675604023783947e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdEr2Zr_relaxed.cif,0.028331518,NdEr2Zr,10.5,1.5
InvDesFlow-AL-DPO,Na4Cu4H7_relaxed.cif,0.9982306,-0.0039963869293539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Cu4H7_relaxed.cif,-0.16300601,Na4Cu4H7,2.8,1.1075498483890769
InvDesFlow-AL-DPO,Nd3(Ho2Hg)2_relaxed.cif,-0.0011067465,-7.130463118314034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3(Ho2Hg)2_relaxed.cif,-0.21962462,Nd3(Ho2Hg)2,6.0,0.6666666666666666
InvDesFlow-AL-DPO,Nd2NiGe2_relaxed.cif,-0.00044665113,-1.0729696421317045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2NiGe2_relaxed.cif,-0.82155037,Nd2NiGe2,5.2,3.6551333764994136
InvDesFlow-AL-DPO,Na2Mg3Nb3O12_relaxed.cif,1.0002193,-5.338713511160164,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Mg3Nb3O12_relaxed.cif,-2.8976548,Na2Mg3Nb3O12,2.9,1.374772708486752
InvDesFlow-AL-DPO,Na7TlIn3_relaxed.cif,-0.0022984147,-0.0774074300814651,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7TlIn3_relaxed.cif,-0.09892707,Na7TlIn3,10.0,1.5374122295716148
InvDesFlow-AL-DPO,NaAg2I9_relaxed.cif,0.99787164,-0.0896799569437423,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAg2I9_relaxed.cif,-0.61819005,NaAg2I9,2.5,1.118033988749895
InvDesFlow-AL-DPO,Na2La6Sn3Bi6Au_relaxed.cif,-0.00055637583,-1.073300333285969,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2La6Sn3Bi6Au_relaxed.cif,-0.8028635,Na2La6Sn3Bi6Au,6.111111111111111,1.0999438818457405
InvDesFlow-AL-DPO,Na4LiHgF8_relaxed.cif,1.0002929,-1.145270027907947,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4LiHgF8_relaxed.cif,-2.6266842,Na4LiHgF8,3.357142857142857,1.493181782883348
InvDesFlow-AL-DPO,Nb2Mo2OsRu5_relaxed.cif,-0.0009001121,-0.0357733168561882,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2Mo2OsRu5_relaxed.cif,-0.13040322,Nb2Mo2OsRu5,9.6,1.6852299546352716
InvDesFlow-AL-DPO,Na3(Cd2Hg)2_relaxed.cif,-0.00085444003,-7.482117623245728e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3(Cd2Hg)2_relaxed.cif,-0.14339519,Na3(Cd2Hg)2,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,NaTlGaO3_relaxed.cif,0.9996097,-0.1908796851933801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTlGaO3_relaxed.cif,-1.7445858,NaTlGaO3,2.6666666666666665,1.247219128924647
InvDesFlow-AL-DPO,Nd2ErScTe6_relaxed.cif,0.9996569,-0.0127229169246353,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2ErScTe6_relaxed.cif,-1.5427284,Nd2ErScTe6,4.8,0.9797958971132713
InvDesFlow-AL-DPO,NaHgIrF7_relaxed.cif,1.001479,-0.0068837349889931,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHgIrF7_relaxed.cif,-2.084617,NaHgIrF7,2.3,1.9
InvDesFlow-AL-DPO,Na2TiO3_relaxed.cif,1.000115,-0.490195833397183,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2TiO3_relaxed.cif,-2.744356,Na2TiO3,2.6666666666666665,1.699673171197595
InvDesFlow-AL-DPO,NaTiBiO4_relaxed.cif,1.0000236,-0.6884533269758323,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTiBiO4_relaxed.cif,-2.4499311,NaTiBiO4,2.5714285714285716,1.9166296949998196
InvDesFlow-AL-DPO,Nd6Pb2Au_relaxed.cif,0.00088378787,-0.2908597484768475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd6Pb2Au_relaxed.cif,-0.5078125,Nd6Pb2Au,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,NdErScTl_relaxed.cif,-0.0004954189,-7.899906775027126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdErScTl_relaxed.cif,-0.17579778,NdErScTl,12.0,0.0
InvDesFlow-AL-DPO,Nd3Al12GaAg4_relaxed.cif,0.00091803074,-0.0226759605914118,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Al12GaAg4_relaxed.cif,-0.3445881,Nd3Al12GaAg4,6.9,2.5475478405713994
InvDesFlow-AL-DPO,Na2ICl6_relaxed.cif,1.0007472,-0.2345244878524129,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2ICl6_relaxed.cif,-1.2731209,Na2ICl6,2.4444444444444446,1.3425606637327303
InvDesFlow-AL-DPO,Nb2MoW_relaxed.cif,0.001306273,-8.918483012241179e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2MoW_relaxed.cif,-0.08022138,Nb2MoW,8.0,0.0
InvDesFlow-AL-DPO,NaLiCaCd_relaxed.cif,0.8867909,-0.5871731513446502,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiCaCd_relaxed.cif,-0.14566168,NaLiCaCd,4.0,2.449489742783178
InvDesFlow-AL-DPO,NaSr4CaNdHoSe8_relaxed.cif,1.0010426,-1.3022134521247741e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr4CaNdHoSe8_relaxed.cif,-2.0974317,NaSr4CaNdHoSe8,6.0,0.0
InvDesFlow-AL-DPO,Na3Tl4Pb5_relaxed.cif,0.00029085204,-0.0094130401623954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Tl4Pb5_relaxed.cif,-0.09883412,Na3Tl4Pb5,12.0,0.0
InvDesFlow-AL-DPO,NaSr(LiSi)2_relaxed.cif,-0.0016192123,-1.723840824345149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSr(LiSi)2_relaxed.cif,-0.21561578,NaSr(LiSi)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,Nd2TmTl2_relaxed.cif,0.0007355809,-1.0584048614812664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2TmTl2_relaxed.cif,-0.31981772,Nd2TmTl2,7.2,1.8330302779823358
InvDesFlow-AL-DPO,NaNi2HgCl8_relaxed.cif,1.0005772,-0.0305671793884828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaNi2HgCl8_relaxed.cif,-1.2057751,NaNi2HgCl8,2.3333333333333335,1.9720265943665387
InvDesFlow-AL-DPO,NaCa3S4_relaxed.cif,1.0000795,-1.1715411507005337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCa3S4_relaxed.cif,-2.1104846,NaCa3S4,6.0,0.0
InvDesFlow-AL-DPO,Nd(SmTe2)3_relaxed.cif,0.9986621,-7.138819613760598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd(SmTe2)3_relaxed.cif,-1.5908108,Nd(SmTe2)3,4.8,1.1661903789690602
InvDesFlow-AL-DPO,NaCuPd2_relaxed.cif,-0.0004918277,-5.40242185240082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCuPd2_relaxed.cif,-0.19625843,NaCuPd2,7.0,3.3166247903554
InvDesFlow-AL-DPO,Nd(AgGe)2_relaxed.cif,-8.890033e-05,-4.175003480895406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd(AgGe)2_relaxed.cif,-0.43416727,Nd(AgGe)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Nd4Tl5Ga2_relaxed.cif,0.00013898313,-0.8068812175755131,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4Tl5Ga2_relaxed.cif,-0.47619742,Nd4Tl5Ga2,4.363636363636363,3.5489493265351153
InvDesFlow-AL-DPO,Na3(GaRh)4_relaxed.cif,-0.0013455078,-1.571583399746267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3(GaRh)4_relaxed.cif,-0.36061388,Na3(GaRh)4,6.181818181818182,4.508944279140816
InvDesFlow-AL-DPO,NaHgSO4_relaxed.cif,0.9976187,-3.726105642668211,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHgSO4_relaxed.cif,-1.7346759,NaHgSO4,2.2857142857142856,1.8294640678379568
InvDesFlow-AL-DPO,Nd4(ZrRu)3_relaxed.cif,-0.0008833632,-0.53845205327883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd4(ZrRu)3_relaxed.cif,-0.30367446,Nd4(ZrRu)3,3.6,1.42828568570857
InvDesFlow-AL-DPO,Na3(Te3Au)2_relaxed.cif,0.9975257,-0.0779878690744353,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3(Te3Au)2_relaxed.cif,-0.64613676,Na3(Te3Au)2,3.1818181818181817,1.9917183909278768
InvDesFlow-AL-DPO,Nd7Al5_relaxed.cif,0.00039300323,-0.0265665682222537,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd7Al5_relaxed.cif,-0.30534732,Nd7Al5,4.0,1.8708286933869707
InvDesFlow-AL-DPO,NaCeCd10In2Hg5_relaxed.cif,-0.0015998781,-0.004933957192904,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCeCd10In2Hg5_relaxed.cif,-0.14789799,NaCeCd10In2Hg5,6.368421052631579,1.812544774497112
InvDesFlow-AL-DPO,Na8Tl2SnPb_relaxed.cif,-0.0008400157,-0.0060005904392081,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na8Tl2SnPb_relaxed.cif,-0.110952914,Na8Tl2SnPb,10.666666666666666,1.8856180831641267
InvDesFlow-AL-DPO,NaMg2ZnF8_relaxed.cif,1.0012584,-0.8351277304833108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMg2ZnF8_relaxed.cif,-3.1423874,NaMg2ZnF8,3.5,1.8027756377319946
InvDesFlow-AL-DPO,Na3Ag6Te11_relaxed.cif,0.9966588,-0.0182682701109083,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Ag6Te11_relaxed.cif,-0.44766682,Na3Ag6Te11,3.85,1.1079259903080168
InvDesFlow-AL-DPO,NaCaAg_relaxed.cif,-0.0015367828,-0.1002083157170211,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCaAg_relaxed.cif,-0.17765474,NaCaAg,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,NdHo(TmSe3)2_relaxed.cif,1.0004346,-0.0165060171693974,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHo(TmSe3)2_relaxed.cif,-2.1548474,NdHo(TmSe3)2,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Nd2Sc_relaxed.cif,-0.00076242536,-0.1247744860829596,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Sc_relaxed.cif,0.018607035,Nd2Sc,12.0,0.0
InvDesFlow-AL-DPO,NaCd2Bi13_relaxed.cif,-0.0005162135,-0.0155770286047714,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCd2Bi13_relaxed.cif,-0.042876646,NaCd2Bi13,4.625,1.4086784586980805
InvDesFlow-AL-DPO,Nd5SmPt4_relaxed.cif,-0.00046441704,-3.7307819873321367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5SmPt4_relaxed.cif,-0.95615506,Nd5SmPt4,5.3,1.5524174696260025
InvDesFlow-AL-DPO,Nb3Zn5Pd_relaxed.cif,0.001026012,-1.1086501276573325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3Zn5Pd_relaxed.cif,-0.20284936,Nb3Zn5Pd,9.333333333333334,2.8674417556808756
InvDesFlow-AL-DPO,NaAlPt_relaxed.cif,-0.0014938265,-1.3278008486877497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaAlPt_relaxed.cif,-0.6619191,NaAlPt,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,NaCdSnAuSe12_relaxed.cif,0.99992573,-0.0644355461238401,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCdSnAuSe12_relaxed.cif,-0.56573594,NaCdSnAuSe12,2.375,1.1110243021644486
InvDesFlow-AL-DPO,NaDyInHg_relaxed.cif,-0.0017078221,-5.25455085033524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaDyInHg_relaxed.cif,-0.34924436,NaDyInHg,8.0,0.0
InvDesFlow-AL-DPO,Na3LiHf3Se8_relaxed.cif,0.9986094,-1.18405128710402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3LiHf3Se8_relaxed.cif,-1.5374892,Na3LiHf3Se8,4.8,1.4696938456699067
InvDesFlow-AL-DPO,Na2Li(ZrS3)2_relaxed.cif,1.0018378,-1.5040062506158841e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2Li(ZrS3)2_relaxed.cif,-1.6747518,Na2Li(ZrS3)2,4.363636363636363,1.4937887931959075
InvDesFlow-AL-DPO,NdGa3Rh2_relaxed.cif,-0.00018014759,-1.0786476138610909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGa3Rh2_relaxed.cif,-0.79662645,NdGa3Rh2,9.0,4.123105625617661
InvDesFlow-AL-DPO,NdGaOs_relaxed.cif,-0.0016110316,1.62773307728095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdGaOs_relaxed.cif,-0.3570045,NdGaOs,5.333333333333333,1.885618083164127
InvDesFlow-AL-DPO,Na7Tl2Au2O9_relaxed.cif,0.99768186,-0.0459789516231385,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na7Tl2Au2O9_relaxed.cif,-1.3767123,Na7Tl2Au2O9,2.95,1.3219304066402284
InvDesFlow-AL-DPO,NaSiH4F10_relaxed.cif,1.0014802,-0.503915911018216,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSiH4F10_relaxed.cif,-2.5449622,NaSiH4F10,1.6875,1.6476782908080085
InvDesFlow-AL-DPO,Nd2Dy2Cd3Ag_relaxed.cif,-7.1927905e-05,-4.5351567822274266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Dy2Cd3Ag_relaxed.cif,-0.32084048,Nd2Dy2Cd3Ag,8.0,0.0
InvDesFlow-AL-DPO,NaIn8Ag4Pb_relaxed.cif,0.00088587776,-7.304260235415235e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn8Ag4Pb_relaxed.cif,-0.05646248,NaIn8Ag4Pb,5.928571428571429,1.9807749462660067
InvDesFlow-AL-DPO,Na3TiNb2(FeO6)2_relaxed.cif,0.9989438,-0.09209108564691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3TiNb2(FeO6)2_relaxed.cif,-2.497617,Na3TiNb2(FeO6)2,2.6,1.42828568570857
InvDesFlow-AL-DPO,Nd3Sm3Mg_relaxed.cif,-0.00059678406,-0.0052566033682556,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3Sm3Mg_relaxed.cif,0.00569804,Nd3Sm3Mg,11.428571428571429,0.7284313590846836
InvDesFlow-AL-DPO,NaLaTb3Er2TmSe8_relaxed.cif,0.0019211434,-1.1590225629007293e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLaTb3Er2TmSe8_relaxed.cif,-1.9818596,NaLaTb3Er2TmSe8,6.0,0.0
InvDesFlow-AL-DPO,NbNi4_relaxed.cif,-0.00063963234,-1.3878058269074062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbNi4_relaxed.cif,-0.22667333,NbNi4,12.0,0.0
InvDesFlow-AL-DPO,NdIrCl2_relaxed.cif,1.0006171,-0.5802247501312889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdIrCl2_relaxed.cif,-1.6691589,NdIrCl2,2.75,0.82915619758885
InvDesFlow-AL-DPO,Na3GeI6_relaxed.cif,0.9985759,-0.4403341503478179,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3GeI6_relaxed.cif,-1.0937657,Na3GeI6,2.7,1.3453624047073711
InvDesFlow-AL-DPO,NaLiMnCuCl8_relaxed.cif,0.99995756,-0.2978693630930115,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaLiMnCuCl8_relaxed.cif,-1.4573983,NaLiMnCuCl8,2.25,1.8314384146529925
InvDesFlow-AL-DPO,Nb2OsAu_relaxed.cif,0.001182992,-1.4509398728923262,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb2OsAu_relaxed.cif,-0.17552422,Nb2OsAu,12.0,0.0
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InvDesFlow-AL-DPO,Na3BiBr6_relaxed.cif,0.99814355,-0.0528037172214565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3BiBr6_relaxed.cif,-1.5745211,Na3BiBr6,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Nd2Zn2Ag_relaxed.cif,0.0006318614,-8.956150049007029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2Zn2Ag_relaxed.cif,-0.34101537,Nd2Zn2Ag,5.8,3.249615361854384
InvDesFlow-AL-DPO,Na3Tl3SnBr8_relaxed.cif,0.9995785,-1.5509624250119906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3Tl3SnBr8_relaxed.cif,-1.4992359,Na3Tl3SnBr8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,NaTe2As_relaxed.cif,-0.0013568662,-0.4361017767418603,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaTe2As_relaxed.cif,-0.7729715,NaTe2As,4.5,1.5
InvDesFlow-AL-DPO,Nd2RhI_relaxed.cif,-0.00021896884,-1.024800890580656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2RhI_relaxed.cif,-1.0397701,Nd2RhI,4.5,1.5
InvDesFlow-AL-DPO,NdHoErCd_relaxed.cif,-0.00034543872,-0.3869232862808749,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdHoErCd_relaxed.cif,-0.15611859,NdHoErCd,7.0,3.3166247903554
InvDesFlow-AL-DPO,Na4Li2TlInBi_relaxed.cif,-0.0014096312,-0.6782964161797507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na4Li2TlInBi_relaxed.cif,-0.2656167,Na4Li2TlInBi,5.222222222222222,1.9309052441091963
InvDesFlow-AL-DPO,Na3HgGe_relaxed.cif,0.00010572001,-0.116317680972198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na3HgGe_relaxed.cif,-0.17003731,Na3HgGe,4.2,3.3105890714493698
InvDesFlow-AL-DPO,Nd2YCuSe5_relaxed.cif,0.9992355,-5.095629095661346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2YCuSe5_relaxed.cif,-1.6720703,Nd2YCuSe5,4.0,2.494438257849294
InvDesFlow-AL-DPO,NaWO4_relaxed.cif,0.9998108,-0.8691653755420151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaWO4_relaxed.cif,-1.9837166,NaWO4,2.0,1.4142135623730951
InvDesFlow-AL-DPO,Nb3Al_relaxed.cif,0.0016799755,-0.0219295301942543,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nb3Al_relaxed.cif,-0.18878506,Nb3Al,8.5,0.5
InvDesFlow-AL-DPO,NaHg8Au7_relaxed.cif,-0.0008276403,-0.0224146090998507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHg8Au7_relaxed.cif,-0.018541917,NaHg8Au7,6.25,1.8540496217739157
InvDesFlow-AL-DPO,NaSc2Rh_relaxed.cif,-0.0008364767,-0.8674594634026608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSc2Rh_relaxed.cif,-0.50543165,NaSc2Rh,5.0,1.7320508075688772
InvDesFlow-AL-DPO,NbAlIr_relaxed.cif,0.0013509467,-9.56597984779086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NbAlIr_relaxed.cif,-0.6987853,NbAlIr,5.0,0.816496580927726
InvDesFlow-AL-DPO,Nd3BiRh_relaxed.cif,-0.0007593706,-1.842136791999524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3BiRh_relaxed.cif,-0.71543276,Nd3BiRh,4.4,2.65329983228432
InvDesFlow-AL-DPO,NaCdGaSn_relaxed.cif,0.0007552579,-1.263723692192793,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaCdGaSn_relaxed.cif,-0.029470384,NaCdGaSn,8.0,0.0
InvDesFlow-AL-DPO,NaHfCoS3_relaxed.cif,0.0016596243,-7.193741142865624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaHfCoS3_relaxed.cif,-1.4434431,NaHfCoS3,3.8333333333333335,1.7716909687891083
InvDesFlow-AL-DPO,Nd2AgBr6_relaxed.cif,0.9982536,-0.2369321650422832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd2AgBr6_relaxed.cif,-1.9445696,Nd2AgBr6,3.4444444444444446,1.2570787221094177
InvDesFlow-AL-DPO,Nd3In3Pd2Ru_relaxed.cif,0.0005676709,-5.4179030201839846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd3In3Pd2Ru_relaxed.cif,-0.6549523,Nd3In3Pd2Ru,7.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,NdFeSi2Ir_relaxed.cif,0.00024256855,-0.0785284279256774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NdFeSi2Ir_relaxed.cif,-0.8366009,NdFeSi2Ir,6.4,4.800000000000001
InvDesFlow-AL-DPO,NaIn(Sn2Pb3)2_relaxed.cif,-0.0012700632,-4.511162745888016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaIn(Sn2Pb3)2_relaxed.cif,-0.028505147,NaIn(Sn2Pb3)2,11.833333333333334,0.372677996249965
InvDesFlow-AL-DPO,NaMnCuO3_relaxed.cif,-0.0015148111,-2.1040335428685255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaMnCuO3_relaxed.cif,-1.5411332,NaMnCuO3,3.5,1.118033988749895
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InvDesFlow-AL-DPO,NaSm2Cd7Ag2_relaxed.cif,0.0005012229,-0.5709397061016073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/NaSm2Cd7Ag2_relaxed.cif,-0.21829095,NaSm2Cd7Ag2,8.0,3.1622776601683795
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InvDesFlow-AL-DPO,Na2LiAlBr6_relaxed.cif,0.9989743,-0.0572197820949688,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Na2LiAlBr6_relaxed.cif,-1.6647426,Na2LiAlBr6,3.3,2.238302928559939
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InvDesFlow-AL-DPO,Nd8Ga3GeI4_relaxed.cif,0.00043474138,-6.743142536741434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd8Ga3GeI4_relaxed.cif,-1.0311457,Nd8Ga3GeI4,4.5,1.5
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InvDesFlow-AL-DPO,Nd5Zn2Ga_relaxed.cif,-2.041459e-05,-6.46799296700619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part1/Nd5Zn2Ga_relaxed.cif,-0.2966746,Nd5Zn2Ga,4.75,2.384848003542364
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InvDesFlow-AL-DPO,Li(HS)3_relaxed.cif,1.000865,-1.0192707592293682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li(HS)3_relaxed.cif,-0.68871045,Li(HS)3,1.4285714285714286,1.0497813183356477
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InvDesFlow-AL-DPO,Li(ZnPt)2_relaxed.cif,-0.0031600483,-1.79286502259327,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li(ZnPt)2_relaxed.cif,-0.5699972,Li(ZnPt)2,6.0,0.0
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InvDesFlow-AL-DPO,LiCrPb4F12_relaxed.cif,0.99915385,-0.4438949906186642,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCrPb4F12_relaxed.cif,-2.8197744,LiCrPb4F12,2.5,1.8027756377319946
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InvDesFlow-AL-DPO,Li3H7Pt2_relaxed.cif,0.996766,-0.0412688124627069,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3H7Pt2_relaxed.cif,-0.4267792,Li3H7Pt2,2.1666666666666665,1.3437096247164249
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InvDesFlow-AL-DPO,LaZr2Cu_relaxed.cif,-0.00046198815,-0.7541772535060114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaZr2Cu_relaxed.cif,-0.049650773,LaZr2Cu,7.0,3.3166247903554
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InvDesFlow-AL-DPO,Li2YTeO6_relaxed.cif,0.9988365,-1.689079715558551e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2YTeO6_relaxed.cif,-2.382647,Li2YTeO6,3.4,1.6248076809271923
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InvDesFlow-AL-DPO,Li2Cu2H_relaxed.cif,-0.0023915842,-1.139065888403739e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Cu2H_relaxed.cif,-0.12608281,Li2Cu2H,4.8,3.919183588453085
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InvDesFlow-AL-DPO,LaAl3Cu_relaxed.cif,0.00022098422,-0.0803610593882973,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaAl3Cu_relaxed.cif,-0.45191967,LaAl3Cu,6.0,5.176871642217914
InvDesFlow-AL-DPO,Li3CuO3F_relaxed.cif,-0.00013091788,-1.2015977160485836,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3CuO3F_relaxed.cif,-1.8479851,Li3CuO3F,5.5,0.7071067811865476
InvDesFlow-AL-DPO,LaZr6Sc_relaxed.cif,0.00027000904,-0.0185237579447421,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaZr6Sc_relaxed.cif,0.09260163,LaZr6Sc,11.25,0.82915619758885
InvDesFlow-AL-DPO,Li3Ca3GeTe8_relaxed.cif,0.9996166,-0.024730841735342,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Ca3GeTe8_relaxed.cif,-1.0681658,Li3Ca3GeTe8,3.8,1.9390719429665315
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InvDesFlow-AL-DPO,Li5CaCrSiO8_relaxed.cif,0.99853003,-0.1414087891812828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5CaCrSiO8_relaxed.cif,-2.523691,Li5CaCrSiO8,3.375,1.7633419974582356
InvDesFlow-AL-DPO,Li2TbGaI6_relaxed.cif,0.9971776,-0.0959499166315434,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2TbGaI6_relaxed.cif,-1.175698,Li2TbGaI6,4.2,1.2489995996796797
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InvDesFlow-AL-DPO,Li2SbPt_relaxed.cif,-0.0023818165,-1.7252718498393253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2SbPt_relaxed.cif,-0.7233405,Li2SbPt,8.0,0.0
InvDesFlow-AL-DPO,LaSnRh_relaxed.cif,0.00031723082,-5.1824119281950934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaSnRh_relaxed.cif,-0.8938898,LaSnRh,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,LaTmZnCu_relaxed.cif,-0.0010172203,-0.0217510150190717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaTmZnCu_relaxed.cif,-0.27195844,LaTmZnCu,8.75,2.8613807855648994
InvDesFlow-AL-DPO,Li2Cd3Hg13Bi2_relaxed.cif,-0.0030188784,-0.043521053549985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Cd3Hg13Bi2_relaxed.cif,-0.09743274,Li2Cd3Hg13Bi2,5.35,2.0316249653910043
InvDesFlow-AL-DPO,LaAl5Ni2_relaxed.cif,-7.928908e-05,-1.3657631632464242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaAl5Ni2_relaxed.cif,-0.5980177,LaAl5Ni2,5.75,4.968651728587948
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InvDesFlow-AL-DPO,Li2MgZn_relaxed.cif,-0.0012089536,-0.3553629681485671,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2MgZn_relaxed.cif,-0.107596636,Li2MgZn,8.0,0.0
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InvDesFlow-AL-DPO,Li5Au6_relaxed.cif,-0.002470605,-1.54096713071595e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5Au6_relaxed.cif,-0.54328537,Li5Au6,10.363636363636363,0.8813963377120598
InvDesFlow-AL-DPO,LiCdSnIr_relaxed.cif,0.00010909513,-1.2148179460709196,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCdSnIr_relaxed.cif,-0.30797976,LiCdSnIr,8.0,0.0
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InvDesFlow-AL-DPO,Li11Ag4Pd_relaxed.cif,-0.0025076345,-1.3720573785672577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li11Ag4Pd_relaxed.cif,-0.22095868,Li11Ag4Pd,7.125,1.8666480653835098
InvDesFlow-AL-DPO,LaCe2MgS4_relaxed.cif,-0.00081050396,-4.461185615346991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaCe2MgS4_relaxed.cif,-2.1542778,LaCe2MgS4,6.0,0.0
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InvDesFlow-AL-DPO,LiAsO2_relaxed.cif,0.9973471,-2.175276333105971,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiAsO2_relaxed.cif,-1.9433668,LiAsO2,2.5,0.8660254037844386
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InvDesFlow-AL-DPO,Li2Sb3O7_relaxed.cif,0.0019491725,-1.0542506570321375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Sb3O7_relaxed.cif,-1.9903865,Li2Sb3O7,4.083333333333333,0.8620067027323833
InvDesFlow-AL-DPO,LaInHg10_relaxed.cif,-0.002237767,-0.3159295217214929,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaInHg10_relaxed.cif,-0.1342993,LaInHg10,7.166666666666667,3.8693955887479663
InvDesFlow-AL-DPO,LiCdSe10_relaxed.cif,0.99981713,-0.1818476323557568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCdSe10_relaxed.cif,-0.60290986,LiCdSe10,2.0,1.0
InvDesFlow-AL-DPO,La4Mg3AlS10_relaxed.cif,0.9986992,-0.5738856736352278,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La4Mg3AlS10_relaxed.cif,-2.1029952,La4Mg3AlS10,3.0555555555555554,2.2966696231771544
InvDesFlow-AL-DPO,Li2ScF7_relaxed.cif,1.0023798,-0.1371926218258542,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2ScF7_relaxed.cif,-3.0536585,Li2ScF7,2.6,1.4966629547095764
InvDesFlow-AL-DPO,Li(H2O)3_relaxed.cif,0.000624042,-0.4621127847086022,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li(H2O)3_relaxed.cif,-1.7909166,Li(H2O)3,1.4,0.48989794855663565
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InvDesFlow-AL-DPO,Li6FeF11_relaxed.cif,0.9993092,-0.0749678827645616,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li6FeF11_relaxed.cif,-2.7611485,Li6FeF11,3.2777777777777777,1.1928283640879938
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InvDesFlow-AL-DPO,LaPr(SiPt)2_relaxed.cif,-0.0005075298,-5.981029542251013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaPr(SiPt)2_relaxed.cif,-1.1597021,LaPr(SiPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Li4Cd4Cu_relaxed.cif,-0.0035706162,-0.3047862799605173,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4Cd4Cu_relaxed.cif,-0.18824242,Li4Cd4Cu,10.555555555555555,1.640535895581489
InvDesFlow-AL-DPO,La4Ti3FeO12_relaxed.cif,0.0020113736,-2.380526314052194,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La4Ti3FeO12_relaxed.cif,-3.5215552,La4Ti3FeO12,3.65,2.127792283095321
InvDesFlow-AL-DPO,Li7Mg2Ni_relaxed.cif,-0.00016833097,-1.547605031464284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li7Mg2Ni_relaxed.cif,-0.016768605,Li7Mg2Ni,6.2,1.9390719429665317
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InvDesFlow-AL-DPO,Li2Sn5Hg_relaxed.cif,0.0002153255,-0.0375173704937093,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Sn5Hg_relaxed.cif,-0.17540357,Li2Sn5Hg,12.0,0.0
InvDesFlow-AL-DPO,Li4HoPb2_relaxed.cif,-0.0016302057,-2.026425700075217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4HoPb2_relaxed.cif,-0.38742083,Li4HoPb2,7.714285714285714,3.4522988495984492
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InvDesFlow-AL-DPO,Li2ZnSiO4_relaxed.cif,0.9979826,-0.0492952181987476,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2ZnSiO4_relaxed.cif,-2.6501725,Li2ZnSiO4,2.5,1.5
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InvDesFlow-AL-DPO,Li2HfSc(MnSe4)2_relaxed.cif,0.0025688373,-1.4748473529659665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2HfSc(MnSe4)2_relaxed.cif,-1.2680727,Li2HfSc(MnSe4)2,4.571428571428571,0.9035079029052514
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InvDesFlow-AL-DPO,LiBeCoRu_relaxed.cif,-0.00084445626,-0.561238156873808,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiBeCoRu_relaxed.cif,-0.09532622,LiBeCoRu,9.5,0.8660254037844386
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InvDesFlow-AL-DPO,Li2MgBe2HOF9_relaxed.cif,1.0001292,-0.8423555120852019,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2MgBe2HOF9_relaxed.cif,-2.9708064,Li2MgBe2HOF9,2.0,1.224744871391589
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InvDesFlow-AL-DPO,La4Nd3Sm_relaxed.cif,-0.00047133863,-0.4018322474413318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La4Nd3Sm_relaxed.cif,0.018846467,La4Nd3Sm,12.0,0.0
InvDesFlow-AL-DPO,La8TlRu2_relaxed.cif,0.0005154982,-0.1834145268979734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La8TlRu2_relaxed.cif,-0.27074337,La8TlRu2,2.1818181818181817,2.16661368869327
InvDesFlow-AL-DPO,LaPdPt_relaxed.cif,-0.0004964322,-0.5818397383805948,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaPdPt_relaxed.cif,-1.005544,LaPdPt,8.0,0.0
InvDesFlow-AL-DPO,Li5Sc3ZnSn10_relaxed.cif,0.00034143403,-0.0238590442901141,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5Sc3ZnSn10_relaxed.cif,-0.38532573,Li5Sc3ZnSn10,5.842105263157895,1.842856989474905
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InvDesFlow-AL-DPO,Li3GePd_relaxed.cif,-0.0014229417,-5.4124398877573934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3GePd_relaxed.cif,-0.45967194,Li3GePd,6.0,3.40587727318528
InvDesFlow-AL-DPO,Li4Tm2MnBiSe8_relaxed.cif,1.0001374,-2.1321181296637084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4Tm2MnBiSe8_relaxed.cif,-1.4057474,Li4Tm2MnBiSe8,5.75,0.4330127018922193
InvDesFlow-AL-DPO,Li2CeH8Ir_relaxed.cif,0.9980782,-5.353015751566434e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2CeH8Ir_relaxed.cif,-0.5651933,Li2CeH8Ir,2.3333333333333335,3.2231799343022853
InvDesFlow-AL-DPO,LiCo3Cu4NiPt2Au_relaxed.cif,-0.0010522418,-5.14980274648274e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCo3Cu4NiPt2Au_relaxed.cif,-0.083542675,LiCo3Cu4NiPt2Au,11.583333333333334,0.6400954789890507
InvDesFlow-AL-DPO,La7HgO2_relaxed.cif,-0.0007355362,-0.0379617932320509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La7HgO2_relaxed.cif,-1.3652077,La7HgO2,2.7,2.4919871588754225
InvDesFlow-AL-DPO,Li5Zn7_relaxed.cif,-0.00168759,-1.414689484934575e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5Zn7_relaxed.cif,-0.18826646,Li5Zn7,8.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Li2NdYSe4_relaxed.cif,0.99885046,-0.5940487853016018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2NdYSe4_relaxed.cif,-1.7854807,Li2NdYSe4,6.0,0.0
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InvDesFlow-AL-DPO,LaSn5Os_relaxed.cif,0.00027129054,-0.5948973133517004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaSn5Os_relaxed.cif,-0.36264938,LaSn5Os,6.285714285714286,3.9897828696482693
InvDesFlow-AL-DPO,Li5MoO5_relaxed.cif,0.99896336,-6.978592251060908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5MoO5_relaxed.cif,-2.2508085,Li5MoO5,4.545454545454546,1.157083823759805
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InvDesFlow-AL-DPO,Li4CrHO5_relaxed.cif,0.9982656,-15.772100249785328,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4CrHO5_relaxed.cif,-1.955923,Li4CrHO5,2.4545454545454546,1.3726971700492272
InvDesFlow-AL-DPO,Li2As3O7_relaxed.cif,1.0005752,-5.498001284572672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2As3O7_relaxed.cif,-1.9310851,Li2As3O7,2.25,1.0897247358851685
InvDesFlow-AL-DPO,LiCo(Te2S3)2_relaxed.cif,1.0025638,-0.0633660807922082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCo(Te2S3)2_relaxed.cif,-0.5854086,LiCo(Te2S3)2,2.1666666666666665,0.9860132971832694
InvDesFlow-AL-DPO,Li2Ce3Si2_relaxed.cif,0.00022298843,-0.5308777796597633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Ce3Si2_relaxed.cif,-0.40095454,Li2Ce3Si2,4.571428571428571,3.063944369932459
InvDesFlow-AL-DPO,LiCuSn_relaxed.cif,0.0014966615,-9.57049670398574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCuSn_relaxed.cif,-0.2904622,LiCuSn,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,LaDy7TlIn2_relaxed.cif,-0.000583604,-0.014441662985934,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaDy7TlIn2_relaxed.cif,-0.24878347,LaDy7TlIn2,7.454545454545454,2.6410616447879907
InvDesFlow-AL-DPO,LiCd5O6_relaxed.cif,0.0008600652,-2.1147236851343883e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCd5O6_relaxed.cif,-1.4414492,LiCd5O6,6.0,0.0
InvDesFlow-AL-DPO,Li4Pr3Ga4_relaxed.cif,-0.0021103024,-1.1688709263531285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4Pr3Ga4_relaxed.cif,-0.4446404,Li4Pr3Ga4,6.0,2.860387767736777
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InvDesFlow-AL-DPO,Li7AlZnCu_relaxed.cif,-0.0026163086,-0.0209984399135565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li7AlZnCu_relaxed.cif,-0.0561592,Li7AlZnCu,6.9,1.0440306508910548
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InvDesFlow-AL-DPO,LaSmTmSc_relaxed.cif,-0.0010010861,-0.0229529460180705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaSmTmSc_relaxed.cif,0.015095219,LaSmTmSc,10.5,1.5
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InvDesFlow-AL-DPO,Li2Br2Cl_relaxed.cif,0.99769366,-1.0317740298066027,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Br2Cl_relaxed.cif,-1.5989586,Li2Br2Cl,5.2,0.9797958971132712
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InvDesFlow-AL-DPO,Li2TiSi_relaxed.cif,-5.8118254e-05,-4.282852670458069,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2TiSi_relaxed.cif,-0.3783757,Li2TiSi,9.75,1.6393596310755
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InvDesFlow-AL-DPO,LaTeBr_relaxed.cif,0.004003674,-0.1592774006002824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaTeBr_relaxed.cif,-2.1005208,LaTeBr,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Li2TlGa3HgIr_relaxed.cif,-0.0023545101,-0.1690956719833747,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2TlGa3HgIr_relaxed.cif,-0.27552316,Li2TlGa3HgIr,3.875,1.3635890143294642
InvDesFlow-AL-DPO,La8NiIr2PdI4_relaxed.cif,0.0006478578,-8.893821105036747e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La8NiIr2PdI4_relaxed.cif,-1.0702064,La8NiIr2PdI4,4.5,1.5
InvDesFlow-AL-DPO,LaGa2Fe_relaxed.cif,2.7365983e-05,-5.8272104503023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaGa2Fe_relaxed.cif,-0.45520893,LaGa2Fe,5.0,2.1213203435596424
InvDesFlow-AL-DPO,LiCa3H6PdAu_relaxed.cif,0.61014915,-3.25376973820338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCa3H6PdAu_relaxed.cif,-0.5828594,LiCa3H6PdAu,2.4166666666666665,1.2555432644432805
InvDesFlow-AL-DPO,Li7Ag2Au5_relaxed.cif,-0.0032433681,-8.935346315713507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li7Ag2Au5_relaxed.cif,-0.46958727,Li7Ag2Au5,11.642857142857142,0.6102859818083951
InvDesFlow-AL-DPO,LaYHo2(TmP3)2_relaxed.cif,-0.0013310611,-8.598413098750843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaYHo2(TmP3)2_relaxed.cif,-1.6094639,LaYHo2(TmP3)2,6.0,0.0
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InvDesFlow-AL-DPO,Li2Zr(VS3)2_relaxed.cif,0.0024677739,-1.896453287419234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Zr(VS3)2_relaxed.cif,-1.4683554,Li2Zr(VS3)2,5.090909090909091,1.083306844346635
InvDesFlow-AL-DPO,Li3GdSnF13_relaxed.cif,1.0009273,-0.3381439964239285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3GdSnF13_relaxed.cif,-2.960012,Li3GdSnF13,2.611111111111111,1.7042068500197742
InvDesFlow-AL-DPO,Li7Te4_relaxed.cif,0.9971967,-0.0197321331018819,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li7Te4_relaxed.cif,-1.0446876,Li7Te4,6.545454545454546,1.3726971700492272
InvDesFlow-AL-DPO,La8GaGe3Cl4_relaxed.cif,0.0007640943,-6.931366841055751e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La8GaGe3Cl4_relaxed.cif,-1.4860969,La8GaGe3Cl4,6.0,0.0
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InvDesFlow-AL-DPO,LiAlGaPt_relaxed.cif,-0.0021232665,-0.2421942389165857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiAlGaPt_relaxed.cif,-0.71747434,LiAlGaPt,8.0,0.0
InvDesFlow-AL-DPO,Li2Ga5Br13_relaxed.cif,0.99672806,-0.2435921781401355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Ga5Br13_relaxed.cif,-1.362336,Li2Ga5Br13,2.15,1.2757350822173072
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InvDesFlow-AL-DPO,Li2YCuPt4_relaxed.cif,-0.001902476,-1.3053623892779351,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2YCuPt4_relaxed.cif,-0.6966698,Li2YCuPt4,6.5,1.5
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InvDesFlow-AL-DPO,Li3ScNb3S8_relaxed.cif,-0.00063515455,-8.677513525737233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3ScNb3S8_relaxed.cif,-1.559584,Li3ScNb3S8,5.6,0.48989794855663554
InvDesFlow-AL-DPO,Li3TlCdGa2Sn11Bi_relaxed.cif,0.0013511181,-0.0995431586634499,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3TlCdGa2Sn11Bi_relaxed.cif,-0.11317772,Li3TlCdGa2Sn11Bi,8.0,2.7144835701531846
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InvDesFlow-AL-DPO,Li2Ga_relaxed.cif,-0.0031141266,-1.8478003994428893e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Ga_relaxed.cif,-0.28577533,Li2Ga,8.0,0.0
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InvDesFlow-AL-DPO,Li7(AlCo)2_relaxed.cif,-0.0013660416,-0.0247571093753467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li7(AlCo)2_relaxed.cif,-0.0394852,Li7(AlCo)2,5.7272727272727275,2.489647988659846
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InvDesFlow-AL-DPO,La8PRhCl6_relaxed.cif,0.00055571645,-4.7225421612656654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La8PRhCl6_relaxed.cif,-1.8403716,La8PRhCl6,6.0,0.0
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InvDesFlow-AL-DPO,Li2MgCu_relaxed.cif,0.0019658208,-1.1126477625348684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2MgCu_relaxed.cif,-0.03288783,Li2MgCu,7.75,1.7853571071357126
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InvDesFlow-AL-DPO,Li2DySn2_relaxed.cif,0.00018434972,-1.7422307697018042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2DySn2_relaxed.cif,-0.4801016,Li2DySn2,5.8,2.0396078054371136
InvDesFlow-AL-DPO,Li3Eu3SnTe2_relaxed.cif,-0.0016373768,-9.592231271856633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Eu3SnTe2_relaxed.cif,-1.0746784,Li3Eu3SnTe2,7.0,1.1547005383792515
InvDesFlow-AL-DPO,LaPr2TmPb2_relaxed.cif,-0.00018258765,-5.957335962125368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaPr2TmPb2_relaxed.cif,-0.51150155,LaPr2TmPb2,6.5,1.2583057392117916
InvDesFlow-AL-DPO,LiCaPdPt_relaxed.cif,-0.0008944459,-1.5750792459120524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCaPdPt_relaxed.cif,-0.4892363,LiCaPdPt,8.0,0.0
InvDesFlow-AL-DPO,Li2H6PdRu_relaxed.cif,-0.0024557784,-7.967202740784153,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2H6PdRu_relaxed.cif,-0.3781696,Li2H6PdRu,4.8,3.919183588453085
InvDesFlow-AL-DPO,La8Co2Ir_relaxed.cif,-0.0013811253,-0.0171446838676108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La8Co2Ir_relaxed.cif,-0.25389493,La8Co2Ir,1.6363636363636365,0.8813963377120597
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InvDesFlow-AL-DPO,Li3Cd5Cl12_relaxed.cif,0.9996722,-0.062464907382713,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Cd5Cl12_relaxed.cif,-1.6148373,Li3Cd5Cl12,3.8,1.6911534525287764
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InvDesFlow-AL-DPO,Li2Te3Se13_relaxed.cif,0.9976008,-0.0290078254842355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Te3Se13_relaxed.cif,-0.62887836,Li2Te3Se13,2.1666666666666665,0.9574271077563382
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InvDesFlow-AL-DPO,LiBeZn_relaxed.cif,-0.0016375445,-2.283957800413416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiBeZn_relaxed.cif,0.09520909,LiBeZn,8.0,0.0
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InvDesFlow-AL-DPO,Li3CuBr4_relaxed.cif,0.9975908,-0.0206825204172558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3CuBr4_relaxed.cif,-1.2883633,Li3CuBr4,4.0,0.0
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InvDesFlow-AL-DPO,Li12ZnPt_relaxed.cif,0.9929956,-0.8679729809856831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li12ZnPt_relaxed.cif,-0.14006302,Li12ZnPt,6.0,1.4142135623730951
InvDesFlow-AL-DPO,La8NiAsPtSeCl4_relaxed.cif,0.000661619,-9.50726816654784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La8NiAsPtSeCl4_relaxed.cif,-1.7072005,La8NiAsPtSeCl4,5.0,1.695582495781317
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InvDesFlow-AL-DPO,LaPd_relaxed.cif,-0.00088013336,-1.1016368102337002,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaPd_relaxed.cif,-0.8169564,LaPd,8.0,0.0
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InvDesFlow-AL-DPO,Li5TeSe8_relaxed.cif,0.9970856,-0.1667947666106082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5TeSe8_relaxed.cif,-0.97227514,Li5TeSe8,2.9285714285714284,1.279748061940637
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InvDesFlow-AL-DPO,LiBe2_relaxed.cif,-0.00024844706,-2.976462625237855e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiBe2_relaxed.cif,0.02116546,LiBe2,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,LiEr(CoGe)2_relaxed.cif,0.0008260198,-1.3344246852541648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiEr(CoGe)2_relaxed.cif,-0.49553788,LiEr(CoGe)2,6.666666666666667,2.6874192494328497
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InvDesFlow-AL-DPO,Li2EuO2_relaxed.cif,-0.0026982054,-3.515889874480078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2EuO2_relaxed.cif,-2.477748,Li2EuO2,4.4,0.7999999999999999
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InvDesFlow-AL-DPO,Li2CuAsPbO5_relaxed.cif,0.99825275,-0.3819874754934059,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2CuAsPbO5_relaxed.cif,-1.7490969,Li2CuAsPbO5,2.3,1.1
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InvDesFlow-AL-DPO,LiCd4In5_relaxed.cif,-0.003645189,-9.461368346581313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCd4In5_relaxed.cif,-0.077957466,LiCd4In5,11.6,0.7348469228349533
InvDesFlow-AL-DPO,LiAg2SnS4_relaxed.cif,0.9986671,-0.5556119232807474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiAg2SnS4_relaxed.cif,-0.72765386,LiAg2SnS4,3.5,0.7071067811865476
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InvDesFlow-AL-DPO,Li4Tl2Ag_relaxed.cif,-0.0021556914,-1.0627619582228097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4Tl2Ag_relaxed.cif,-0.2317377,Li4Tl2Ag,8.0,0.0
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InvDesFlow-AL-DPO,LiCaCdRh_relaxed.cif,-0.0018909052,-9.98685720198629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCaCdRh_relaxed.cif,-0.3650775,LiCaCdRh,8.0,0.0
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InvDesFlow-AL-DPO,LaDyScIn_relaxed.cif,-0.0009442456,-1.8644904257428505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaDyScIn_relaxed.cif,-0.20376885,LaDyScIn,8.0,0.0
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InvDesFlow-AL-DPO,Li2Sc11NiAu_relaxed.cif,-0.002344031,-0.020576647781242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Sc11NiAu_relaxed.cif,-0.15634125,Li2Sc11NiAu,4.733333333333333,2.2647050335284034
InvDesFlow-AL-DPO,LaGeAu3_relaxed.cif,0.001361195,-0.0856974520531583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaGeAu3_relaxed.cif,-0.6114898,LaGeAu3,3.2,2.1354156504062622
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InvDesFlow-AL-DPO,Li2H7O_relaxed.cif,0.9988048,-2.0539188379054685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2H7O_relaxed.cif,-0.62791365,Li2H7O,2.6,1.8547236990991407
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InvDesFlow-AL-DPO,Li2FeSnH7_relaxed.cif,0.99867225,-1.3734974442770318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2FeSnH7_relaxed.cif,-0.2617982,Li2FeSnH7,1.9090909090909092,1.504813214295168
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InvDesFlow-AL-DPO,LaAl6Pt_relaxed.cif,-9.413436e-05,-1.7602481675692694e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaAl6Pt_relaxed.cif,-0.6167095,LaAl6Pt,6.75,3.6314597615834874
InvDesFlow-AL-DPO,LiCaTi6O12_relaxed.cif,0.0007971935,-0.1788935699592892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCaTi6O12_relaxed.cif,-3.3170466,LiCaTi6O12,3.25,1.4097872179871684
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InvDesFlow-AL-DPO,LaTmGaAu_relaxed.cif,-0.0002098605,-0.0931400595978764,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaTmGaAu_relaxed.cif,-0.74627376,LaTmGaAu,7.5,1.5
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InvDesFlow-AL-DPO,Li13Tl4Au_relaxed.cif,-0.0014953017,-6.100303094892382e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li13Tl4Au_relaxed.cif,-0.24773495,Li13Tl4Au,7.722222222222222,1.0437941237808854
InvDesFlow-AL-DPO,Li2Sm2AlSn_relaxed.cif,2.8155744e-05,-1.1102930478243396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Sm2AlSn_relaxed.cif,-0.46235418,Li2Sm2AlSn,6.333333333333333,4.714045207910317
InvDesFlow-AL-DPO,LiBePdF6_relaxed.cif,1.0006796,-0.1988524618129578,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiBePdF6_relaxed.cif,-2.5996697,LiBePdF6,2.2222222222222223,1.314684396244359
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InvDesFlow-AL-DPO,Li2Tl3Br7_relaxed.cif,0.997681,-0.1360831264462223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Tl3Br7_relaxed.cif,-1.3128965,Li2Tl3Br7,2.6666666666666665,1.3743685418725533
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InvDesFlow-AL-DPO,La4MgZn2_relaxed.cif,-0.0010336936,-0.4060147179037993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La4MgZn2_relaxed.cif,-0.190429,La4MgZn2,4.285714285714286,1.1605769149479943
InvDesFlow-AL-DPO,LaNdMg_relaxed.cif,-7.021427e-05,-7.018962493852388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaNdMg_relaxed.cif,-0.030297711,LaNdMg,8.0,0.0
InvDesFlow-AL-DPO,La5TbYEr_relaxed.cif,-0.00012560934,-0.2315816404549571,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La5TbYEr_relaxed.cif,0.027080834,La5TbYEr,12.0,0.0
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InvDesFlow-AL-DPO,La7Er2_relaxed.cif,-0.00057510287,-0.3119622145179034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La7Er2_relaxed.cif,0.024280801,La7Er2,12.0,0.0
InvDesFlow-AL-DPO,Li3Tb(DyTe3)2_relaxed.cif,0.9982048,-6.908157514789987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Tb(DyTe3)2_relaxed.cif,-1.4090307,Li3Tb(DyTe3)2,6.0,0.0
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InvDesFlow-AL-DPO,Li2TmInBr6_relaxed.cif,0.9984586,-0.2935922580267633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2TmInBr6_relaxed.cif,-1.7568501,Li2TmInBr6,4.2,1.469693845669907
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InvDesFlow-AL-DPO,Li2AgSBr_relaxed.cif,0.9975016,-0.7341791858283424,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2AgSBr_relaxed.cif,-1.1050634,Li2AgSBr,3.4,1.624807680927192
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InvDesFlow-AL-DPO,Li3Ho(SnSe2)4_relaxed.cif,0.99722457,-1.1155347890953855,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Ho(SnSe2)4_relaxed.cif,-1.1196876,Li3Ho(SnSe2)4,6.0,0.0
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InvDesFlow-AL-DPO,Li4Tb3Au4_relaxed.cif,-0.002361223,-0.6641134660504633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4Tb3Au4_relaxed.cif,-0.60695267,Li4Tb3Au4,5.636363636363637,3.2828127427759615
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InvDesFlow-AL-DPO,LaCd2Rh_relaxed.cif,-9.8798424e-05,-9.005086122875312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaCd2Rh_relaxed.cif,-0.48650464,LaCd2Rh,2.5,1.5
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InvDesFlow-AL-DPO,Li2Zn4Cu_relaxed.cif,-0.0007367991,-1.5079853096169062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Zn4Cu_relaxed.cif,-0.1908399,Li2Zn4Cu,8.0,0.0
InvDesFlow-AL-DPO,LiCeEuSn4_relaxed.cif,0.0011722445,-1.4192005820669944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCeEuSn4_relaxed.cif,-0.6007861,LiCeEuSn4,6.285714285714286,3.9897828696482693
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InvDesFlow-AL-DPO,LiBMo_relaxed.cif,0.001149293,-2.8960569553466884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiBMo_relaxed.cif,-0.09014045,LiBMo,6.666666666666667,1.699673171197595
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InvDesFlow-AL-DPO,LaCe(CuSn)2_relaxed.cif,0.00045627728,-8.671272344684436e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaCe(CuSn)2_relaxed.cif,-0.5643363,LaCe(CuSn)2,6.0,4.242640687119285
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InvDesFlow-AL-DPO,Li4Fe3F8_relaxed.cif,1.0001118,-1.3385512600401886e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4Fe3F8_relaxed.cif,-2.8080633,Li4Fe3F8,4.4,1.4966629547095767
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InvDesFlow-AL-DPO,LaSnSbAs_relaxed.cif,-2.5618821e-05,-0.0700226422213363,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaSnSbAs_relaxed.cif,-0.48077458,LaSnSbAs,12.0,0.0
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InvDesFlow-AL-DPO,La5DySn6_relaxed.cif,-9.423122e-05,-0.9237406016197384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La5DySn6_relaxed.cif,-0.76153815,La5DySn6,11.333333333333334,0.9428090415820632
InvDesFlow-AL-DPO,Li2BeNi_relaxed.cif,0.0016133487,-2.2154891915904882e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2BeNi_relaxed.cif,-0.085474566,Li2BeNi,8.0,0.0
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InvDesFlow-AL-DPO,LiDyMgCu_relaxed.cif,-0.00012365729,-6.803186465614014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiDyMgCu_relaxed.cif,-0.12160684,LiDyMgCu,8.0,0.0
InvDesFlow-AL-DPO,Li6VTe8_relaxed.cif,0.99691963,-0.2835448777914756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li6VTe8_relaxed.cif,-0.8790002,Li6VTe8,3.8666666666666667,1.3097921802925665
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InvDesFlow-AL-DPO,LaDy2Sn_relaxed.cif,0.00025495887,-8.22679815614042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaDy2Sn_relaxed.cif,-0.45493412,LaDy2Sn,12.0,0.0
InvDesFlow-AL-DPO,LaDyHoSc_relaxed.cif,-0.001286529,-0.4465624823803338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaDyHoSc_relaxed.cif,0.025782436,LaDyHoSc,12.0,0.0
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InvDesFlow-AL-DPO,Li2HfPt2_relaxed.cif,-0.002328232,-8.033908237400284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2HfPt2_relaxed.cif,-0.7853688,Li2HfPt2,5.6,4.758150901348127
InvDesFlow-AL-DPO,Li2TaNbO6_relaxed.cif,0.99858165,-2.141912154761809,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2TaNbO6_relaxed.cif,-2.9105015,Li2TaNbO6,3.2,1.077032961426901
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InvDesFlow-AL-DPO,LiCa2Br6_relaxed.cif,0.9983088,-0.6960726275924717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCa2Br6_relaxed.cif,-1.7414222,LiCa2Br6,2.8333333333333335,1.740051084818425
InvDesFlow-AL-DPO,Li2CdSiO4_relaxed.cif,0.99915624,-0.1201468599887934,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2CdSiO4_relaxed.cif,-2.5122163,Li2CdSiO4,2.5,1.5
InvDesFlow-AL-DPO,Li2PrScSe4_relaxed.cif,0.99941206,-0.8180832740452889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2PrScSe4_relaxed.cif,-1.7676393,Li2PrScSe4,6.0,0.0
InvDesFlow-AL-DPO,LaTb(GaPt)2_relaxed.cif,-0.0009264648,-1.115281673954254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaTb(GaPt)2_relaxed.cif,-1.0877566,LaTb(GaPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,La8NdDy3_relaxed.cif,-0.0006056316,-0.3091853626282829,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La8NdDy3_relaxed.cif,0.025318637,La8NdDy3,12.0,0.0
InvDesFlow-AL-DPO,LaEr2MgPd4_relaxed.cif,-0.0005825795,-7.882714110472967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaEr2MgPd4_relaxed.cif,-0.85998654,LaEr2MgPd4,6.5,1.5
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InvDesFlow-AL-DPO,Li7F9_relaxed.cif,0.9992118,-0.5383621425387154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li7F9_relaxed.cif,-2.7563639,Li7F9,4.0625,0.7473912964438374
InvDesFlow-AL-DPO,LaFe2Si_relaxed.cif,-0.00034040958,-7.430977145143367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaFe2Si_relaxed.cif,-0.43714654,LaFe2Si,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Li2YHo2Al7_relaxed.cif,-0.0015127733,-1.512228708139903e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2YHo2Al7_relaxed.cif,-0.431777,Li2YHo2Al7,9.0,4.123105625617661
InvDesFlow-AL-DPO,Li2MnSn_relaxed.cif,0.0014117733,-6.27610188944898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2MnSn_relaxed.cif,-0.08260906,Li2MnSn,12.0,0.0
InvDesFlow-AL-DPO,Li3Ca2Hg3_relaxed.cif,-0.0038482025,-7.648371151192348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Ca2Hg3_relaxed.cif,-0.40333486,Li3Ca2Hg3,4.25,2.537222891273055
InvDesFlow-AL-DPO,Li2Co4AsS8_relaxed.cif,0.0022531226,-0.0408077745924923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Co4AsS8_relaxed.cif,-0.7851721,Li2Co4AsS8,4.0,1.505545305418162
InvDesFlow-AL-DPO,LaTmIn2_relaxed.cif,-0.0005428679,-4.7490189122142655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaTmIn2_relaxed.cif,-0.45633924,LaTmIn2,8.0,0.0
InvDesFlow-AL-DPO,Li2CuAgSn2Au5_relaxed.cif,-0.00012368709,-0.5248150300130946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2CuAgSn2Au5_relaxed.cif,-0.27410275,Li2CuAgSn2Au5,9.454545454545455,2.675261630829484
InvDesFlow-AL-DPO,LaNd2Os_relaxed.cif,0.00036435202,-6.500733210402575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaNd2Os_relaxed.cif,-0.028689072,LaNd2Os,3.0,1.7320508075688772
InvDesFlow-AL-DPO,LaPrCdIn_relaxed.cif,-0.00065563247,-5.2221908704651215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaPrCdIn_relaxed.cif,-0.43140697,LaPrCdIn,8.0,0.0
InvDesFlow-AL-DPO,Li3Tl4CrF12_relaxed.cif,1.0007225,-0.1134371133166726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Tl4CrF12_relaxed.cif,-2.6243925,Li3Tl4CrF12,2.5,1.4317821063276353
InvDesFlow-AL-DPO,LaMg2IrO8_relaxed.cif,0.99675226,-1.026368261920214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaMg2IrO8_relaxed.cif,-2.2539604,LaMg2IrO8,3.3333333333333335,1.9720265943665387
InvDesFlow-AL-DPO,La6AsOs2Au_relaxed.cif,-0.0007798597,-6.087651202229548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/La6AsOs2Au_relaxed.cif,-0.5294536,La6AsOs2Au,4.4,1.8
InvDesFlow-AL-DPO,LiCa(ZnAu3)2_relaxed.cif,-0.0015894584,-0.0265905047081567,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCa(ZnAu3)2_relaxed.cif,-0.4573985,LiCa(ZnAu3)2,9.0,1.4832396974191326
InvDesFlow-AL-DPO,LaMgGeH_relaxed.cif,-0.0015585423,-4.2409203622705954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaMgGeH_relaxed.cif,-0.6658145,LaMgGeH,5.0,1.7320508075688772
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InvDesFlow-AL-DPO,LiDy2AgHg4_relaxed.cif,-0.0021109506,-6.127373319448527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiDy2AgHg4_relaxed.cif,-0.39308876,LiDy2AgHg4,8.0,0.0
InvDesFlow-AL-DPO,LaSm2InHg2_relaxed.cif,-0.0019516535,-1.4227327915800276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaSm2InHg2_relaxed.cif,-0.46399793,LaSm2InHg2,8.0,0.0
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InvDesFlow-AL-DPO,Li7Tl2Hg_relaxed.cif,-0.002557803,-0.7059342406728283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li7Tl2Hg_relaxed.cif,-0.20439628,Li7Tl2Hg,8.4,2.8354893757515653
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InvDesFlow-AL-DPO,Li2Cu4HF9_relaxed.cif,0.00028324127,-1.5333433837499315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Cu4HF9_relaxed.cif,-2.0299726,Li2Cu4HF9,2.875,1.1110243021644486
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InvDesFlow-AL-DPO,Li5In14_relaxed.cif,-0.0026990175,-0.0050731483922899,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5In14_relaxed.cif,-0.20017156,Li5In14,7.684210526315789,1.8932742893268368
InvDesFlow-AL-DPO,Li3MnNiH9Ru_relaxed.cif,-0.0010404885,-0.0105156443307684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3MnNiH9Ru_relaxed.cif,-0.34028673,Li3MnNiH9Ru,2.933333333333333,1.6110727964792764
InvDesFlow-AL-DPO,LaCeSmTl3In2Sn2BiPb_relaxed.cif,0.0008857474,-0.0223163568212708,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaCeSmTl3In2Sn2BiPb_relaxed.cif,-0.43003878,LaCeSmTl3In2Sn2BiPb,11.166666666666666,0.7993052538854533
InvDesFlow-AL-DPO,Li4SnAu3_relaxed.cif,-0.002084665,-1.6447766972655348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4SnAu3_relaxed.cif,-0.52323824,Li4SnAu3,9.5,2.3979157616563596
InvDesFlow-AL-DPO,Li2Tl3GeCl9_relaxed.cif,1.0003395,-0.7648226294269543,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Tl3GeCl9_relaxed.cif,-1.5457784,Li2Tl3GeCl9,2.466666666666667,1.586050300449376
InvDesFlow-AL-DPO,Li4HfPbO6_relaxed.cif,0.99745274,-0.2819295705671418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4HfPbO6_relaxed.cif,-2.4335163,Li4HfPbO6,3.25,0.7216878364870323
InvDesFlow-AL-DPO,Li5VBi2RuO11_relaxed.cif,0.9995655,-0.9446958358113218,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5VBi2RuO11_relaxed.cif,-1.9949032,Li5VBi2RuO11,2.8,1.2083045973594573
InvDesFlow-AL-DPO,Li3CeCu_relaxed.cif,-0.0012007542,-1.210478591787881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3CeCu_relaxed.cif,0.046785846,Li3CeCu,6.2,2.4819347291981715
InvDesFlow-AL-DPO,LaBrF_relaxed.cif,0.9978342,-0.0377634800950563,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaBrF_relaxed.cif,-3.0663624,LaBrF,4.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Li3Pt4RhAu2_relaxed.cif,-0.0013030693,-0.0377437305967004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Pt4RhAu2_relaxed.cif,-0.3631646,Li3Pt4RhAu2,11.0,1.0954451150103321
InvDesFlow-AL-DPO,Li2LaTbAu4_relaxed.cif,-0.0018010251,-1.0290398564858397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2LaTbAu4_relaxed.cif,-0.75164616,Li2LaTbAu4,6.0,1.8708286933869707
InvDesFlow-AL-DPO,Li5MgPd12PtAu_relaxed.cif,-0.0012987256,-1.0550901798634713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li5MgPd12PtAu_relaxed.cif,-0.3964219,Li5MgPd12PtAu,12.0,0.0
InvDesFlow-AL-DPO,LiAg(HgCl3)2_relaxed.cif,1.0027308,-1.2472743377325758e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiAg(HgCl3)2_relaxed.cif,-1.1348863,LiAg(HgCl3)2,2.0,0.7745966692414834
InvDesFlow-AL-DPO,Li2MgZn(SnO4)2_relaxed.cif,0.36208057,-2.365973009211659e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2MgZn(SnO4)2_relaxed.cif,-2.1549625,Li2MgZn(SnO4)2,4.571428571428571,0.9035079029052514
InvDesFlow-AL-DPO,Li2Tb7Nd_relaxed.cif,-0.0033285245,-4.513861962581468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2Tb7Nd_relaxed.cif,0.12931493,Li2Tb7Nd,10.1,1.5132745950421556
InvDesFlow-AL-DPO,LaPrScHg_relaxed.cif,-0.001618024,-0.0387587419823065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaPrScHg_relaxed.cif,-0.24895602,LaPrScHg,7.0,3.3166247903554
InvDesFlow-AL-DPO,LiCeMnSn_relaxed.cif,-0.00044071302,-3.0992674202950775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LiCeMnSn_relaxed.cif,-0.26788455,LiCeMnSn,8.0,0.0
InvDesFlow-AL-DPO,LaHo3Tl4_relaxed.cif,0.00031063333,-3.396300443349685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaHo3Tl4_relaxed.cif,-0.32791895,LaHo3Tl4,12.0,0.0
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InvDesFlow-AL-DPO,Li2ErSnS4_relaxed.cif,0.99946165,-5.93828815004739,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2ErSnS4_relaxed.cif,-1.5698665,Li2ErSnS4,6.0,0.0
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InvDesFlow-AL-DPO,Li2TiTlBr8_relaxed.cif,0.99829376,-1.0444704953222164,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li2TiTlBr8_relaxed.cif,-1.5337994,Li2TiTlBr8,2.8333333333333335,1.674979270186815
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InvDesFlow-AL-DPO,LaCoNiRh_relaxed.cif,-0.0014568865,-0.0215239726402382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaCoNiRh_relaxed.cif,-0.36840433,LaCoNiRh,5.5,2.0615528128088303
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InvDesFlow-AL-DPO,LaSmZn2_relaxed.cif,-0.00105346,-6.088660738019517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaSmZn2_relaxed.cif,-0.30057764,LaSmZn2,8.0,0.0
InvDesFlow-AL-DPO,Li3Mn2Sn3TeO11_relaxed.cif,0.9989387,-0.2094200512519494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li3Mn2Sn3TeO11_relaxed.cif,-1.9868076,Li3Mn2Sn3TeO11,3.65,1.0136567466356647
InvDesFlow-AL-DPO,LaMg(AlPd)2_relaxed.cif,0.00013076514,-1.2875946654382098e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/LaMg(AlPd)2_relaxed.cif,-0.74789035,LaMg(AlPd)2,7.0,4.281744192888376
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InvDesFlow-AL-DPO,Li4In2Pb_relaxed.cif,-0.0027367584,-0.2615823970921057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu1_part2/Li4In2Pb_relaxed.cif,-0.24218446,Li4In2Pb,7.714285714285714,0.45175395145262565
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InvDesFlow-AL-DPO,Tl4RhBr5_relaxed.cif,1.0000746,-7.511961029872994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl4RhBr5_relaxed.cif,-0.7679813,Tl4RhBr5,3.4,2.009975124224178
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InvDesFlow-AL-DPO,Tb4NdS5_relaxed.cif,-0.0010200366,-9.488165138815693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb4NdS5_relaxed.cif,-2.267191,Tb4NdS5,6.0,0.0
InvDesFlow-AL-DPO,Tb5CeBi6_relaxed.cif,-0.00084299594,-3.9105349759203896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb5CeBi6_relaxed.cif,-0.9005717,Tb5CeBi6,6.0,0.0
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InvDesFlow-AL-DPO,SrSmAsS_relaxed.cif,0.0027350523,-0.0351942676344906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/SrSmAsS_relaxed.cif,-1.8486222,SrSmAsS,6.0,0.0
InvDesFlow-AL-DPO,Tb4MnSe7_relaxed.cif,1.0002469,-0.0531677338875516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb4MnSe7_relaxed.cif,-1.7321051,Tb4MnSe7,4.833333333333333,1.6244657241348273
InvDesFlow-AL-DPO,Tb5Co2Pb_relaxed.cif,-0.001121439,-7.50229134111309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb5Co2Pb_relaxed.cif,-0.29894215,Tb5Co2Pb,5.5,3.0
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InvDesFlow-AL-DPO,Tb3(SiPt)4_relaxed.cif,2.2955239e-05,-1.8384281941648985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb3(SiPt)4_relaxed.cif,-1.1725359,Tb3(SiPt)4,6.363636363636363,4.354156369028381
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InvDesFlow-AL-DPO,Tl9O11_relaxed.cif,0.003075678,-0.037209394114655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl9O11_relaxed.cif,-1.042737,Tl9O11,3.3,1.004987562112089
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InvDesFlow-AL-DPO,Tl3HgBr6_relaxed.cif,1.0010027,-2.26777303512817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl3HgBr6_relaxed.cif,-0.72784054,Tl3HgBr6,2.8,1.7204650534085253
InvDesFlow-AL-DPO,TbSiRh2_relaxed.cif,-0.00011625141,-1.1194913326787417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbSiRh2_relaxed.cif,-1.0320641,TbSiRh2,5.0,2.1213203435596424
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InvDesFlow-AL-DPO,Ti3ZnCo2_relaxed.cif,-0.0005231127,-8.373533620331966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti3ZnCo2_relaxed.cif,-0.36558205,Ti3ZnCo2,8.0,0.0
InvDesFlow-AL-DPO,TiCdGePt3_relaxed.cif,-0.00040791184,-1.0065944653395589,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TiCdGePt3_relaxed.cif,-0.5570624,TiCdGePt3,6.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,TbPrZnIr_relaxed.cif,-0.00027960166,-4.887694166551528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbPrZnIr_relaxed.cif,-0.51368296,TbPrZnIr,8.0,0.0
InvDesFlow-AL-DPO,SrSiI_relaxed.cif,0.0013746135,-0.0111807874192883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/SrSiI_relaxed.cif,-1.0914675,SrSiI,4.0,1.4142135623730951
InvDesFlow-AL-DPO,TbSm5(AsP)3_relaxed.cif,-0.0012712069,-6.127834284823847e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbSm5(AsP)3_relaxed.cif,-1.5201048,TbSm5(AsP)3,6.0,0.0
InvDesFlow-AL-DPO,TiGaCu4Ir_relaxed.cif,-0.00071917474,-5.5591552149123024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TiGaCu4Ir_relaxed.cif,-0.30902302,TiGaCu4Ir,10.285714285714286,1.2777531299998799
InvDesFlow-AL-DPO,Tb5NbO10_relaxed.cif,1.0001746,-0.6125862129617601,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb5NbO10_relaxed.cif,-3.7919934,Tb5NbO10,3.375,1.9324531042175384
InvDesFlow-AL-DPO,TbErCuSi_relaxed.cif,-7.2568655e-06,-0.0603615365773672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbErCuSi_relaxed.cif,-0.5743151,TbErCuSi,4.5,2.5
InvDesFlow-AL-DPO,Tb2AlGa3_relaxed.cif,-0.00047999993,-0.0458200039827313,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb2AlGa3_relaxed.cif,-0.64348614,Tb2AlGa3,5.666666666666667,3.4480268109295333
InvDesFlow-AL-DPO,Ti2CoS4_relaxed.cif,0.0005503446,-1.5789693675959774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti2CoS4_relaxed.cif,-1.4601979,Ti2CoS4,5.142857142857143,0.8329931278350428
InvDesFlow-AL-DPO,TbTmMgIn_relaxed.cif,-0.000566598,-5.220151793430643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbTmMgIn_relaxed.cif,-0.28558308,TbTmMgIn,8.0,0.0
InvDesFlow-AL-DPO,Tb3Ce(TlTe2)4_relaxed.cif,1.000991,-5.584696297478389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb3Ce(TlTe2)4_relaxed.cif,-1.1399078,Tb3Ce(TlTe2)4,4.5,1.5
InvDesFlow-AL-DPO,TbNiHg_relaxed.cif,-0.0017160065,-6.567501123220983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbNiHg_relaxed.cif,-0.46907204,TbNiHg,3.0,2.160246899469287
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InvDesFlow-AL-DPO,TaMo4_relaxed.cif,-0.0008748099,-3.7562521529556336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaMo4_relaxed.cif,-0.11069846,TaMo4,8.0,0.0
InvDesFlow-AL-DPO,Tb5Ho6Zr_relaxed.cif,-0.0008361414,-0.0190772064235435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb5Ho6Zr_relaxed.cif,0.028912172,Tb5Ho6Zr,12.0,0.0
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InvDesFlow-AL-DPO,Ti3GaCo2_relaxed.cif,-0.0006176904,-0.067878667162486,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti3GaCo2_relaxed.cif,-0.4529194,Ti3GaCo2,6.0,1.632993161855452
InvDesFlow-AL-DPO,TbFeSi2Rh_relaxed.cif,2.4933368e-05,-0.0644076059391661,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbFeSi2Rh_relaxed.cif,-0.87965274,TbFeSi2Rh,6.8,4.621688003316537
InvDesFlow-AL-DPO,Tb4Pr4ErTl_relaxed.cif,-0.0009291433,-2.7710317466156324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb4Pr4ErTl_relaxed.cif,-0.045399517,Tb4Pr4ErTl,12.0,0.0
InvDesFlow-AL-DPO,TaNbIrRu_relaxed.cif,0.0008068085,-0.089443396069271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaNbIrRu_relaxed.cif,-0.4704329,TaNbIrRu,7.0,2.5495097567963922
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InvDesFlow-AL-DPO,SrTmAsO6_relaxed.cif,0.99980414,-0.0743241300462403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/SrTmAsO6_relaxed.cif,-2.637222,SrTmAsO6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,Ti3Al3Ir2Pt_relaxed.cif,-0.00020381436,-1.6138682029511948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti3Al3Ir2Pt_relaxed.cif,-0.9040588,Ti3Al3Ir2Pt,9.333333333333334,2.8674417556808756
InvDesFlow-AL-DPO,SrSe_relaxed.cif,0.9987829,-8.629158212195196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/SrSe_relaxed.cif,-2.07268,SrSe,6.0,0.0
InvDesFlow-AL-DPO,Ti10Sn_relaxed.cif,-0.00092668086,-9.087228996993269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti10Sn_relaxed.cif,-0.08799408,Ti10Sn,11.090909090909092,0.899954085146515
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InvDesFlow-AL-DPO,Ta3RePdW_relaxed.cif,0.0003537424,-2.2095248056412,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ta3RePdW_relaxed.cif,-0.227891,Ta3RePdW,8.0,0.0
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InvDesFlow-AL-DPO,Tl2Sn2SbS6_relaxed.cif,0.99988806,-1.5735347581926429,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl2Sn2SbS6_relaxed.cif,-0.71800745,Tl2Sn2SbS6,2.3636363636363638,1.2264306875665492
InvDesFlow-AL-DPO,Tb2Al2GaAg_relaxed.cif,0.00018436462,-9.223854523313469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb2Al2GaAg_relaxed.cif,-0.5442006,Tb2Al2GaAg,6.166666666666667,4.13991411612474
InvDesFlow-AL-DPO,Tl3SnF8_relaxed.cif,1.0003572,-2.959174144216611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl3SnF8_relaxed.cif,-2.4165437,Tl3SnF8,1.9166666666666667,1.552328000849763
InvDesFlow-AL-DPO,Tl(SnPt)2_relaxed.cif,0.0010091327,-0.2988357197264995,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl(SnPt)2_relaxed.cif,-0.34889305,Tl(SnPt)2,5.4,1.7435595774162693
InvDesFlow-AL-DPO,Tl4FeAgCl7_relaxed.cif,0.008776501,-0.2212441570058967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl4FeAgCl7_relaxed.cif,-1.129085,Tl4FeAgCl7,2.769230769230769,1.5268794800984005
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InvDesFlow-AL-DPO,TaFeSbO6_relaxed.cif,1.0001831,-0.1243276153221743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaFeSbO6_relaxed.cif,-2.4644186,TaFeSbO6,3.7777777777777777,1.617802197617893
InvDesFlow-AL-DPO,Tl3Sn4Cl13_relaxed.cif,1.0019274,-0.3032813282347497,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl3Sn4Cl13_relaxed.cif,-1.3570948,Tl3Sn4Cl13,1.8,0.9797958971132713
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InvDesFlow-AL-DPO,TaAgTe3I_relaxed.cif,0.00035078824,-0.0801286336411328,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaAgTe3I_relaxed.cif,-0.59922373,TaAgTe3I,3.5833333333333335,1.440968038815882
InvDesFlow-AL-DPO,TiCd2Cu7Au2_relaxed.cif,-0.00044385716,-0.0120300209622797,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TiCd2Cu7Au2_relaxed.cif,-0.075793296,TiCd2Cu7Au2,10.0,1.6832508230603465
InvDesFlow-AL-DPO,Te4MoWSe3_relaxed.cif,0.44813457,-3.5956313435511422,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Te4MoWSe3_relaxed.cif,-0.30105484,Te4MoWSe3,3.7777777777777777,1.617802197617893
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InvDesFlow-AL-DPO,Ta3Fe2Re_relaxed.cif,0.0009328425,-2.7100977935326853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ta3Fe2Re_relaxed.cif,-0.27579308,Ta3Fe2Re,8.0,0.0
InvDesFlow-AL-DPO,Ti2Ni2Au_relaxed.cif,-0.0002201274,-1.7214003916842937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti2Ni2Au_relaxed.cif,-0.42734423,Ti2Ni2Au,8.4,2.2449944320643644
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InvDesFlow-AL-DPO,Tl8SnBi11_relaxed.cif,0.00084703416,-0.1485858187629957,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl8SnBi11_relaxed.cif,-0.0030478835,Tl8SnBi11,7.6,0.7999999999999999
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InvDesFlow-AL-DPO,Tb(SiPd)2_relaxed.cif,0.00059875473,-1.245840249736375e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb(SiPd)2_relaxed.cif,-0.9200002,Tb(SiPd)2,6.8,4.621688003316537
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InvDesFlow-AL-DPO,Tl2VHgF8_relaxed.cif,0.9820571,-1.382494155715079,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl2VHgF8_relaxed.cif,-2.3976684,Tl2VHgF8,2.3333333333333335,2.1343747458109497
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InvDesFlow-AL-DPO,Tb8Hg2Rh_relaxed.cif,-0.0011676252,-4.9949961927343474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb8Hg2Rh_relaxed.cif,-0.3624758,Tb8Hg2Rh,3.090909090909091,2.193152378511785
InvDesFlow-AL-DPO,Ti2VNi_relaxed.cif,-0.0012700781,-1.4278650731488054,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti2VNi_relaxed.cif,-0.25069815,Ti2VNi,8.0,0.0
InvDesFlow-AL-DPO,TaPtAu2_relaxed.cif,-0.0003041774,-0.0177768507596435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaPtAu2_relaxed.cif,-0.29028326,TaPtAu2,12.0,0.0
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InvDesFlow-AL-DPO,Tb(SiPt)2_relaxed.cif,0.0002671443,4.367817351350997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb(SiPt)2_relaxed.cif,-1.0539532,Tb(SiPt)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,TbSmAlHg_relaxed.cif,-0.001824718,-1.0678012840016882,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbSmAlHg_relaxed.cif,-0.43574578,TbSmAlHg,8.0,0.0
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InvDesFlow-AL-DPO,Tl3InSn_relaxed.cif,0.0010611154,-0.1076371756735413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl3InSn_relaxed.cif,0.023546696,Tl3InSn,7.8,0.39999999999999997
InvDesFlow-AL-DPO,Tl3Rh3Se8_relaxed.cif,0.0015466288,-8.993048165031167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl3Rh3Se8_relaxed.cif,-0.59919715,Tl3Rh3Se8,3.5714285714285716,1.6781914463529615
InvDesFlow-AL-DPO,Ti(Ag2S3)2_relaxed.cif,1.0019531,-1.1778041598802801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti(Ag2S3)2_relaxed.cif,-0.6922096,Ti(Ag2S3)2,4.0,0.7385489458759964
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InvDesFlow-AL-DPO,TbNdCBr_relaxed.cif,-0.00030582026,-0.0551206377357047,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbNdCBr_relaxed.cif,-1.0636603,TbNdCBr,4.5,1.5
InvDesFlow-AL-DPO,TaAlMoIr_relaxed.cif,0.00017321855,-8.36408822509084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaAlMoIr_relaxed.cif,-0.6135689,TaAlMoIr,8.0,0.0
InvDesFlow-AL-DPO,SrSnRh5Se2_relaxed.cif,-0.00010710582,-1.002384430991695e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/SrSnRh5Se2_relaxed.cif,-0.72784626,SrSnRh5Se2,6.222222222222222,5.202088849208723
InvDesFlow-AL-DPO,Tb4HoAsSe4_relaxed.cif,-0.0013908371,-1.5949010564017585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb4HoAsSe4_relaxed.cif,-1.9505398,Tb4HoAsSe4,6.0,0.0
InvDesFlow-AL-DPO,Tl5I4Br_relaxed.cif,0.9995645,-7.435513753174747e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl5I4Br_relaxed.cif,-0.70839965,Tl5I4Br,6.0,0.0
InvDesFlow-AL-DPO,Tb4BiTe2Se_relaxed.cif,-0.00049968064,-7.148311681544369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb4BiTe2Se_relaxed.cif,-1.512612,Tb4BiTe2Se,5.25,0.82915619758885
InvDesFlow-AL-DPO,TbNd3Sm8_relaxed.cif,-0.00044840574,-0.4032950099528834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbNd3Sm8_relaxed.cif,0.016026765,TbNd3Sm8,12.0,0.0
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InvDesFlow-AL-DPO,TbCeErSn_relaxed.cif,0.0008046478,-6.494586600758315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbCeErSn_relaxed.cif,-0.4449817,TbCeErSn,12.0,0.0
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InvDesFlow-AL-DPO,Ta4Al3Zn_relaxed.cif,8.626655e-05,-0.7073624699875327,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ta4Al3Zn_relaxed.cif,-0.25569594,Ta4Al3Zn,12.0,0.0
InvDesFlow-AL-DPO,Ta2CrMo_relaxed.cif,7.15591e-05,-1.0527553248754109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ta2CrMo_relaxed.cif,-0.17061272,Ta2CrMo,8.0,0.0
InvDesFlow-AL-DPO,Tb3SnN_relaxed.cif,0.0009058714,-4.5226803106612337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb3SnN_relaxed.cif,-1.2127421,Tb3SnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Tb6Nd9Y_relaxed.cif,-0.0003630258,-0.3970812670517936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb6Nd9Y_relaxed.cif,0.01827979,Tb6Nd9Y,12.0,0.0
InvDesFlow-AL-DPO,Tb3SmTe6_relaxed.cif,1.000093,-0.0213826893169324,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb3SmTe6_relaxed.cif,-1.6508073,Tb3SmTe6,4.8,0.9797958971132713
InvDesFlow-AL-DPO,TeI(NO3)3_relaxed.cif,0.9994389,-0.6347141540782454,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TeI(NO3)3_relaxed.cif,-0.66228974,TeI(NO3)3,1.2857142857142858,0.45175395145262565
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InvDesFlow-AL-DPO,TeBr_relaxed.cif,0.9980575,-0.0679716688331343,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TeBr_relaxed.cif,-0.6109551,TeBr,1.5,0.5
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InvDesFlow-AL-DPO,TaV2W3_relaxed.cif,0.0004103072,-8.044304750109353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaV2W3_relaxed.cif,-0.11734165,TaV2W3,8.0,0.0
InvDesFlow-AL-DPO,Ti4CoSb_relaxed.cif,-0.00011189282,-1.4856169789042728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti4CoSb_relaxed.cif,-0.37640357,Ti4CoSb,5.333333333333333,3.299831645537222
InvDesFlow-AL-DPO,TlAg2PbCl6_relaxed.cif,1.0028458,-0.0927561489498608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TlAg2PbCl6_relaxed.cif,-1.1097348,TlAg2PbCl6,3.1,1.8681541692269406
InvDesFlow-AL-DPO,TbPrCoAs_relaxed.cif,-0.0008804053,-2.26443214047599,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbPrCoAs_relaxed.cif,-0.8127159,TbPrCoAs,4.5,2.5
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InvDesFlow-AL-DPO,Ti4SiIr_relaxed.cif,-0.0005160868,-0.0215878224279909,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti4SiIr_relaxed.cif,-0.6349191,Ti4SiIr,8.5,0.7637626158259734
InvDesFlow-AL-DPO,TbNd4_relaxed.cif,-9.52743e-05,-0.2898900772013877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbNd4_relaxed.cif,0.015228733,TbNd4,12.0,0.0
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InvDesFlow-AL-DPO,TiBiS3_relaxed.cif,0.9980979,-1.1971706851743736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TiBiS3_relaxed.cif,-1.2273301,TiBiS3,3.2,2.1354156504062622
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InvDesFlow-AL-DPO,TbTm(CrS3)2_relaxed.cif,0.02843041,-1.0189932780186241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbTm(CrS3)2_relaxed.cif,-1.656798,TbTm(CrS3)2,3.9,1.7578395831246945
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InvDesFlow-AL-DPO,TbInPt4_relaxed.cif,-0.0021203756,-0.3829949606969104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbInPt4_relaxed.cif,-0.77395844,TbInPt4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Tb3Dy2Sc_relaxed.cif,-0.0014133491,-0.1716609336704729,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb3Dy2Sc_relaxed.cif,0.012193412,Tb3Dy2Sc,12.0,0.0
InvDesFlow-AL-DPO,Tb2PtSe_relaxed.cif,0.0011176281,-5.078021898840325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb2PtSe_relaxed.cif,-1.6368759,Tb2PtSe,6.0,0.0
InvDesFlow-AL-DPO,Tl5(AuCl4)3_relaxed.cif,1.0000275,-0.1320372512315436,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl5(AuCl4)3_relaxed.cif,-1.0316334,Tl5(AuCl4)3,2.05,1.2835497652993437
InvDesFlow-AL-DPO,Ti2GaNi2_relaxed.cif,-0.0008486584,-1.4786314401392392e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti2GaNi2_relaxed.cif,-0.46508092,Ti2GaNi2,6.4,2.5768197453450252
InvDesFlow-AL-DPO,TiNb7_relaxed.cif,0.0010436513,-9.299077884384193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TiNb7_relaxed.cif,-0.08112678,TiNb7,4.5,4.330127018922194
InvDesFlow-AL-DPO,Ti2TeH2_relaxed.cif,-0.0014054775,-0.9790940606613704,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti2TeH2_relaxed.cif,-0.69074917,Ti2TeH2,6.4,4.8
InvDesFlow-AL-DPO,Tb3Ge3Rh2_relaxed.cif,0.00022996217,-8.59734108875723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb3Ge3Rh2_relaxed.cif,-0.97331834,Tb3Ge3Rh2,5.875,3.550968177835448
InvDesFlow-AL-DPO,Tb2CeSmN4_relaxed.cif,0.99785113,-1.4390057441858788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb2CeSmN4_relaxed.cif,-1.7441775,Tb2CeSmN4,6.0,0.0
InvDesFlow-AL-DPO,Tb4SiBi2Te_relaxed.cif,-0.00045961142,-6.546740261355066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb4SiBi2Te_relaxed.cif,-1.0565405,Tb4SiBi2Te,5.75,0.4330127018922193
InvDesFlow-AL-DPO,TiZnFeRe_relaxed.cif,-0.0018670335,-1.5147074868199792,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TiZnFeRe_relaxed.cif,-0.1298077,TiZnFeRe,9.25,0.4330127018922193
InvDesFlow-AL-DPO,TbPrCuPb_relaxed.cif,-0.0011627153,-0.1918063207852527,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbPrCuPb_relaxed.cif,-0.37035552,TbPrCuPb,8.0,0.0
InvDesFlow-AL-DPO,Ti(CuBr4)2_relaxed.cif,1.0022312,-7.090654666248115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti(CuBr4)2_relaxed.cif,-1.0243785,Ti(CuBr4)2,2.727272727272727,1.28564869306645
InvDesFlow-AL-DPO,Tb6Hg2Os_relaxed.cif,-0.001220528,-0.250007200429016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb6Hg2Os_relaxed.cif,-0.32568136,Tb6Hg2Os,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,Tb4AlCd2In_relaxed.cif,-0.0015260205,-6.830761617243206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb4AlCd2In_relaxed.cif,-0.37234336,Tb4AlCd2In,8.0,0.0
InvDesFlow-AL-DPO,Tb5Sm(YEr)3_relaxed.cif,-0.0008424148,-0.2074740250011857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb5Sm(YEr)3_relaxed.cif,0.02107796,Tb5Sm(YEr)3,12.0,0.0
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InvDesFlow-AL-DPO,TbMg5Tl12_relaxed.cif,-0.00023479015,-0.0042159138303514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbMg5Tl12_relaxed.cif,-0.052976713,TbMg5Tl12,9.666666666666666,1.699673171197595
InvDesFlow-AL-DPO,TlAsCl3_relaxed.cif,1.001804,-3.955945423964892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TlAsCl3_relaxed.cif,-1.1222972,TlAsCl3,2.0,1.0954451150103321
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InvDesFlow-AL-DPO,Ta(AlCo)2_relaxed.cif,0.0004607886,-0.0484826150799843,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ta(AlCo)2_relaxed.cif,-0.58429027,Ta(AlCo)2,6.4,1.3564659966250536
InvDesFlow-AL-DPO,Te2CF3_relaxed.cif,1.0014589,-0.3953424452974589,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Te2CF3_relaxed.cif,-1.185671,Te2CF3,1.3333333333333333,0.74535599249993
InvDesFlow-AL-DPO,Tb2NdZn2Cd_relaxed.cif,-0.0009908192,-5.6053394473653074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb2NdZn2Cd_relaxed.cif,-0.3320919,Tb2NdZn2Cd,8.0,0.0
InvDesFlow-AL-DPO,Tb4PPbAuSe_relaxed.cif,-0.0009815134,-0.5485222172524679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb4PPbAuSe_relaxed.cif,-1.2777808,Tb4PPbAuSe,5.75,0.4330127018922193
InvDesFlow-AL-DPO,SrSnPt3Pb_relaxed.cif,-0.0009931885,-6.968709078239478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/SrSnPt3Pb_relaxed.cif,-0.5892335,SrSnPt3Pb,8.833333333333334,4.099457958749615
InvDesFlow-AL-DPO,TaNb7(AlPt)2_relaxed.cif,0.0013409965,-0.0688690181121974,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaNb7(AlPt)2_relaxed.cif,-0.3934883,TaNb7(AlPt)2,8.333333333333334,0.8498365855987975
InvDesFlow-AL-DPO,TaMn2FeO6_relaxed.cif,1.0001819,-0.3684351244704055,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaMn2FeO6_relaxed.cif,-2.4135509,TaMn2FeO6,2.8,1.0770329614269007
InvDesFlow-AL-DPO,Ti2NiHPd_relaxed.cif,-0.0012868904,-1.515062436405728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ti2NiHPd_relaxed.cif,-0.46387407,Ti2NiHPd,4.8,3.919183588453085
InvDesFlow-AL-DPO,TbSmYHoEr2_relaxed.cif,-0.0010715723,-0.4933803898451264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbSmYHoEr2_relaxed.cif,0.017391205,TbSmYHoEr2,12.0,0.0
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InvDesFlow-AL-DPO,TiGa3Rh4_relaxed.cif,-0.0008969568,-1.412674490888712,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TiGa3Rh4_relaxed.cif,-0.7919545,TiGa3Rh4,8.0,0.0
InvDesFlow-AL-DPO,TbCe2TlN_relaxed.cif,-0.0007841736,-4.91110485825345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbCe2TlN_relaxed.cif,-0.8721316,TbCe2TlN,4.8,3.919183588453085
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InvDesFlow-AL-DPO,TlAg2MoF8_relaxed.cif,1.0013659,-0.849614698948501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TlAg2MoF8_relaxed.cif,-2.117075,TlAg2MoF8,2.0,1.4142135623730951
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InvDesFlow-AL-DPO,Tl7CdHg12_relaxed.cif,-0.0013755709,-0.0758192531443924,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl7CdHg12_relaxed.cif,-0.05136153,Tl7CdHg12,6.15,1.2359207094308275
InvDesFlow-AL-DPO,Tb3CuSn_relaxed.cif,0.00055875257,-6.03631776198576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb3CuSn_relaxed.cif,-0.40466923,Tb3CuSn,3.8,2.1354156504062622
InvDesFlow-AL-DPO,TiZnPtAu_relaxed.cif,-0.0002747886,-0.0326729140776336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TiZnPtAu_relaxed.cif,-0.5930128,TiZnPtAu,12.0,0.0
InvDesFlow-AL-DPO,Tl3In2Bi_relaxed.cif,-0.0002062656,-0.2265616196102276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl3In2Bi_relaxed.cif,0.011915296,Tl3In2Bi,7.555555555555555,2.033667246413681
InvDesFlow-AL-DPO,SrTbPt4_relaxed.cif,-0.00097544864,-9.122571538731182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/SrTbPt4_relaxed.cif,-0.9635749,SrTbPt4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Tl3In5_relaxed.cif,-0.00066675246,-6.475083152350583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl3In5_relaxed.cif,-0.0067415237,Tl3In5,9.375,1.2183492931011204
InvDesFlow-AL-DPO,TaZnInPbO6_relaxed.cif,0.998157,-0.365358497657225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaZnInPbO6_relaxed.cif,-2.2994838,TaZnInPbO6,3.0,1.7320508075688772
InvDesFlow-AL-DPO,Tl2In5SnPb_relaxed.cif,0.0005798675,-0.059851044573485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl2In5SnPb_relaxed.cif,-0.039469182,Tl2In5SnPb,10.666666666666666,1.1547005383792515
InvDesFlow-AL-DPO,TaPd5_relaxed.cif,-0.000117361546,-6.465478722071648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TaPd5_relaxed.cif,-0.42534173,TaPd5,12.0,0.0
InvDesFlow-AL-DPO,Tl(HO)4_relaxed.cif,0.998366,-0.3941212060843859,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl(HO)4_relaxed.cif,-1.1130984,Tl(HO)4,1.5555555555555556,1.257078722109418
InvDesFlow-AL-DPO,Tb8Ho3Er_relaxed.cif,-0.00052242354,-0.1946411226280113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tb8Ho3Er_relaxed.cif,0.021254301,Tb8Ho3Er,12.0,0.0
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InvDesFlow-AL-DPO,Tl6CuBr8_relaxed.cif,0.9984957,-6.395369349323942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl6CuBr8_relaxed.cif,-0.86794794,Tl6CuBr8,4.133333333333334,2.276449477195183
InvDesFlow-AL-DPO,TlCd7InGaHg2_relaxed.cif,-0.0020555332,-0.2556347484625484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TlCd7InGaHg2_relaxed.cif,-0.031913295,TlCd7InGaHg2,7.0,1.224744871391589
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InvDesFlow-AL-DPO,Tl7In5SnHg_relaxed.cif,0.0005990714,-0.0035641453081028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Tl7In5SnHg_relaxed.cif,0.002556488,Tl7In5SnHg,8.571428571428571,1.237179148263484
InvDesFlow-AL-DPO,Ta2TiCuSe8_relaxed.cif,0.00090479106,-1.95220805306304,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ta2TiCuSe8_relaxed.cif,-0.85198414,Ta2TiCuSe8,3.4166666666666665,1.2555432644432805
InvDesFlow-AL-DPO,TbHf2Fe9_relaxed.cif,-0.0013789535,-8.978031462424405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/TbHf2Fe9_relaxed.cif,-0.22120786,TbHf2Fe9,8.0,3.1622776601683795
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InvDesFlow-AL-DPO,Ta3Ru_relaxed.cif,0.0003014803,-7.652978299982812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/Ta3Ru_relaxed.cif,-0.2535724,Ta3Ru,8.0,0.0
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InvDesFlow-AL-DPO,SrScPb_relaxed.cif,-0.001610633,-9.06112557537364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part1/SrScPb_relaxed.cif,-0.46502492,SrScPb,6.0,4.242640687119285
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InvDesFlow-AL-DPO,CeDyNiPt_relaxed.cif,-0.0010122359,-1.6452479827236812,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeDyNiPt_relaxed.cif,-0.79651165,CeDyNiPt,8.0,0.0
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InvDesFlow-AL-DPO,CrBIr2Ru_relaxed.cif,-0.0017894171,-0.0470427379165234,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrBIr2Ru_relaxed.cif,-0.1610184,CrBIr2Ru,4.2,2.2271057451320084
InvDesFlow-AL-DPO,CrCoNiRh_relaxed.cif,-0.001111336,-0.983786371373686,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCoNiRh_relaxed.cif,-0.07384714,CrCoNiRh,12.0,0.0
InvDesFlow-AL-DPO,CaDyAgPd_relaxed.cif,-0.001004301,-0.5382882489571433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaDyAgPd_relaxed.cif,-0.58711296,CaDyAgPd,8.0,0.0
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InvDesFlow-AL-DPO,CdCu2H_relaxed.cif,-0.00259991,-9.819716048306724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdCu2H_relaxed.cif,0.08354269,CdCu2H,4.0,2.449489742783178
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InvDesFlow-AL-DPO,CaSmAu2_relaxed.cif,-0.00015140697,-8.788457185460178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSmAu2_relaxed.cif,-0.8316667,CaSmAu2,8.0,0.0
InvDesFlow-AL-DPO,CeLuPt2_relaxed.cif,-0.00085122883,-0.0478232372133612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeLuPt2_relaxed.cif,-1.2162932,CeLuPt2,8.0,1.0
InvDesFlow-AL-DPO,CeFe2_relaxed.cif,-0.0004486926,-9.304958453162021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeFe2_relaxed.cif,-0.06965698,CeFe2,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,CeGaCo2_relaxed.cif,-0.0009370744,-0.626150099532972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGaCo2_relaxed.cif,-0.47800744,CeGaCo2,5.5,2.0615528128088303
InvDesFlow-AL-DPO,CeY2ErS4_relaxed.cif,-0.001787059,-9.119093150618465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeY2ErS4_relaxed.cif,-2.2812421,CeY2ErS4,6.0,0.0
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InvDesFlow-AL-DPO,Ce4Sn2N_relaxed.cif,-0.00059953704,6.008039784928422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4Sn2N_relaxed.cif,-0.9106654,Ce4Sn2N,4.0,3.295017884191656
InvDesFlow-AL-DPO,Cs2HgMoO4_relaxed.cif,0.9988022,-0.2478604349096671,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2HgMoO4_relaxed.cif,-1.7973701,Cs2HgMoO4,2.5,1.5
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InvDesFlow-AL-DPO,Cs2K7SeO2_relaxed.cif,0.99494326,-0.3496512456974626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2K7SeO2_relaxed.cif,-0.9900639,Cs2K7SeO2,4.166666666666667,4.543004390146336
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InvDesFlow-AL-DPO,CaGe2Pt_relaxed.cif,6.660819e-06,-9.95767311548909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGe2Pt_relaxed.cif,-0.72581875,CaGe2Pt,6.5,4.387482193696061
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InvDesFlow-AL-DPO,CaLa2InRu_relaxed.cif,-0.0017250329,-0.8345870195536418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa2InRu_relaxed.cif,-0.37603873,CaLa2InRu,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Cs2KGa3F12_relaxed.cif,1.002442,-0.8146174683048064,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KGa3F12_relaxed.cif,-3.0531893,Cs2KGa3F12,2.7777777777777777,1.9309052441091963
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InvDesFlow-AL-DPO,Cd2NiH8_relaxed.cif,0.9962038,-1.4446469147946877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2NiH8_relaxed.cif,-0.013105288,Cd2NiH8,1.8181818181818181,1.4024771473219555
InvDesFlow-AL-DPO,CrNi2_relaxed.cif,0.0009919815,5.296646773852294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrNi2_relaxed.cif,-0.05609405,CrNi2,12.0,0.0
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InvDesFlow-AL-DPO,CeSnHg2Pt_relaxed.cif,-0.00086756423,-0.6553346146271696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSnHg2Pt_relaxed.cif,-0.55052054,CeSnHg2Pt,4.6,2.939387691339814
InvDesFlow-AL-DPO,Cs(CdSn)2_relaxed.cif,0.00051765516,-5.42398645479023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(CdSn)2_relaxed.cif,-0.21603678,Cs(CdSn)2,5.2,4.069397989875161
InvDesFlow-AL-DPO,CdBiWO5_relaxed.cif,0.99674344,-0.1600424617021681,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdBiWO5_relaxed.cif,-1.8173268,CdBiWO5,2.4375,1.6571341979453564
InvDesFlow-AL-DPO,Ce2Ga3Ni2_relaxed.cif,-0.0012330115,-1.0895284621237893e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Ga3Ni2_relaxed.cif,-0.6189091,Ce2Ga3Ni2,5.142857142857143,0.8329931278350429
InvDesFlow-AL-DPO,Cs2Li2TmBr6_relaxed.cif,0.9626602,-0.3560683970015396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Li2TmBr6_relaxed.cif,-1.8121924,Cs2Li2TmBr6,2.727272727272727,1.1354541815269816
InvDesFlow-AL-DPO,Cs2KSbBr6_relaxed.cif,0.9996635,-0.2299468880738268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KSbBr6_relaxed.cif,-1.6879693,Cs2KSbBr6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Ce(AlPd)2_relaxed.cif,-9.980053e-05,-1.0470637951531277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(AlPd)2_relaxed.cif,-0.81859255,Ce(AlPd)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ce5Tm_relaxed.cif,-0.0009269379,-6.709151655474033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce5Tm_relaxed.cif,0.19761524,Ce5Tm,12.0,0.0
InvDesFlow-AL-DPO,CaTlPt_relaxed.cif,-0.002478473,-6.439146508586654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTlPt_relaxed.cif,-0.6378921,CaTlPt,6.0,4.242640687119285
InvDesFlow-AL-DPO,Cd9Ag_relaxed.cif,-0.0030065998,-0.4556945148306086,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd9Ag_relaxed.cif,-0.017843142,Cd9Ag,10.8,0.7483314773547883
InvDesFlow-AL-DPO,Co3Te5_relaxed.cif,0.0015042126,-0.0973746991583208,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co3Te5_relaxed.cif,-0.17321676,Co3Te5,4.0,1.118033988749895
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InvDesFlow-AL-DPO,CrCdFe2C_relaxed.cif,0.003132403,-0.6636186131662805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCdFe2C_relaxed.cif,0.112389594,CrCdFe2C,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Ce2Mg3Rh2_relaxed.cif,-0.00024745986,-1.2080305890280988e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Mg3Rh2_relaxed.cif,-0.4763013,Ce2Mg3Rh2,4.571428571428571,1.9166296949998198
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InvDesFlow-AL-DPO,Cs2NaSmCl6_relaxed.cif,0.99980736,-0.5180051753102988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaSmCl6_relaxed.cif,-2.5148635,Cs2NaSmCl6,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Cs2Lu(CO3)2_relaxed.cif,0.99916935,-2.1298582028666675,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Lu(CO3)2_relaxed.cif,-2.5081835,Cs2Lu(CO3)2,2.727272727272727,2.1358800226310417
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InvDesFlow-AL-DPO,CoGeRuRh_relaxed.cif,-0.0003612712,-3.0741866853064788,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoGeRuRh_relaxed.cif,-0.20902163,CoGeRuRh,8.0,0.0
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InvDesFlow-AL-DPO,CeScSn2_relaxed.cif,-0.00010329485,-0.7807487172968816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeScSn2_relaxed.cif,-0.610836,CeScSn2,12.0,0.0
InvDesFlow-AL-DPO,Cs2KRb2(AuI4)3_relaxed.cif,0.9989215,-0.1398950829021858,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KRb2(AuI4)3_relaxed.cif,-0.9036825,Cs2KRb2(AuI4)3,1.9,1.2206555615733703
InvDesFlow-AL-DPO,Ce2PrNdAu2_relaxed.cif,0.0013835169,-0.0096821506948318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2PrNdAu2_relaxed.cif,-0.47376382,Ce2PrNdAu2,3.3333333333333335,2.054804667656326
InvDesFlow-AL-DPO,Cd7In4Sn2Bi5_relaxed.cif,-0.0015711077,-0.1190547311922823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7In4Sn2Bi5_relaxed.cif,-0.03916131,Cd7In4Sn2Bi5,5.888888888888889,1.4098419489388356
InvDesFlow-AL-DPO,Cd2Hg8Rh_relaxed.cif,-0.0012234263,-0.2438569935296063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Hg8Rh_relaxed.cif,-0.008104056,Cd2Hg8Rh,3.8181818181818183,2.7901835005859645
InvDesFlow-AL-DPO,Cs2InH5_relaxed.cif,0.9988123,-0.0398585586781285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2InH5_relaxed.cif,-0.24383284,Cs2InH5,2.75,2.277608394786075
InvDesFlow-AL-DPO,Ce3Zn8Cd_relaxed.cif,-0.0014342144,-0.02179516022482,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Zn8Cd_relaxed.cif,-0.29681224,Ce3Zn8Cd,6.166666666666667,2.4094720491334933
InvDesFlow-AL-DPO,Ce2CdNi2_relaxed.cif,-0.00061615556,-4.1187407191676427e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2CdNi2_relaxed.cif,-0.37747097,Ce2CdNi2,5.2,1.6
InvDesFlow-AL-DPO,CdGa2Hg17_relaxed.cif,-0.0015849322,-0.0024698142703778,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdGa2Hg17_relaxed.cif,-0.023258612,CdGa2Hg17,4.3,3.0347981810987035
InvDesFlow-AL-DPO,Cd6Sn3HgPb_relaxed.cif,0.00075662136,-0.1292147168950491,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd6Sn3HgPb_relaxed.cif,-0.032560736,Cd6Sn3HgPb,6.818181818181818,1.5850541612875175
InvDesFlow-AL-DPO,CaYbCdIn_relaxed.cif,-0.0019607432,-6.010337438675433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaYbCdIn_relaxed.cif,-0.4493043,CaYbCdIn,8.0,0.0
InvDesFlow-AL-DPO,Ce(AlGa)2_relaxed.cif,0.00044215098,-9.261429080360657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(AlGa)2_relaxed.cif,-0.41898325,Ce(AlGa)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,CeLuScIn_relaxed.cif,-0.0005047247,-1.5582848766940378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeLuScIn_relaxed.cif,-0.19374914,CeLuScIn,8.0,0.0
InvDesFlow-AL-DPO,Co2CuPt_relaxed.cif,-0.00081091374,-8.082845249569256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co2CuPt_relaxed.cif,-0.0154328495,Co2CuPt,12.0,0.0
InvDesFlow-AL-DPO,CeTmHgTe_relaxed.cif,-0.0005339049,2.0815802675009425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTmHgTe_relaxed.cif,-0.93218863,CeTmHgTe,6.0,0.0
InvDesFlow-AL-DPO,Cr(In3Br4)2_relaxed.cif,-0.0013270229,-0.4486889877418853,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr(In3Br4)2_relaxed.cif,-0.7442802,Cr(In3Br4)2,4.0,2.449489742783178
InvDesFlow-AL-DPO,Ce(MnGe)2_relaxed.cif,-0.00054579973,-1.231258067107813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(MnGe)2_relaxed.cif,-0.42053044,Ce(MnGe)2,4.4,0.7999999999999999
InvDesFlow-AL-DPO,CeDy(ZnIn)2_relaxed.cif,-0.0002648607,-0.0188904369340403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeDy(ZnIn)2_relaxed.cif,-0.4149055,CeDy(ZnIn)2,4.5,2.29128784747792
InvDesFlow-AL-DPO,CeSmAg2_relaxed.cif,-0.00018759072,-0.5951962639647621,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSmAg2_relaxed.cif,-0.15155564,CeSmAg2,8.0,0.0
InvDesFlow-AL-DPO,CdPdAu_relaxed.cif,0.00057509914,-5.9426557572843374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdPdAu_relaxed.cif,-0.3016198,CdPdAu,12.0,0.0
InvDesFlow-AL-DPO,CeEuInSn_relaxed.cif,0.0004163757,-1.4686525363497291,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeEuInSn_relaxed.cif,-0.57135695,CeEuInSn,9.25,0.4330127018922193
InvDesFlow-AL-DPO,CdGa3Cu_relaxed.cif,-0.0011068061,-0.5293582593855592,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdGa3Cu_relaxed.cif,-0.034702584,CdGa3Cu,4.0,1.7888543819998317
InvDesFlow-AL-DPO,CeTl2HgBr6_relaxed.cif,0.9984906,-0.4774625906787781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTl2HgBr6_relaxed.cif,-1.5475411,CeTl2HgBr6,2.6,2.0099751242241783
InvDesFlow-AL-DPO,Cd3In3Ag5Au3_relaxed.cif,-0.00094078854,-0.0066197375848599,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3In3Ag5Au3_relaxed.cif,-0.04789366,Cd3In3Ag5Au3,10.642857142857142,1.444553458296906
InvDesFlow-AL-DPO,Ce2AlV3_relaxed.cif,-0.00046612695,-1.2422848189067824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2AlV3_relaxed.cif,0.04447031,Ce2AlV3,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Cs2NaSnF6_relaxed.cif,0.0039802343,-7.065818981574192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaSnF6_relaxed.cif,-2.9529932,Cs2NaSnF6,4.8,3.919183588453085
InvDesFlow-AL-DPO,CoNiOs4_relaxed.cif,-0.0014280304,-1.3274443803193685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoNiOs4_relaxed.cif,0.0072794408,CoNiOs4,11.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,CoNi2Pt2Pb_relaxed.cif,-0.0009933226,-2.331500369491716,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoNi2Pt2Pb_relaxed.cif,-0.0030811578,CoNi2Pt2Pb,8.333333333333334,2.5603819159562025
InvDesFlow-AL-DPO,CeTl(InBi)2_relaxed.cif,0.00018020347,-0.1779526083073988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTl(InBi)2_relaxed.cif,-0.32850796,CeTl(InBi)2,7.0,4.358898943540674
InvDesFlow-AL-DPO,Cs2HgBiBr6_relaxed.cif,-0.0019278713,-0.7307147174711045,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2HgBiBr6_relaxed.cif,-1.1592951,Cs2HgBiBr6,4.8,3.919183588453085
InvDesFlow-AL-DPO,CeNd2SnN_relaxed.cif,-0.00025599822,-6.93663464075614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNd2SnN_relaxed.cif,-1.0812117,CeNd2SnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,CaHo2Ir3_relaxed.cif,-0.00043382123,-0.4289522341637516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHo2Ir3_relaxed.cif,-0.6865823,CaHo2Ir3,8.0,0.0
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InvDesFlow-AL-DPO,CePr2Sc3(TeAs)3_relaxed.cif,0.00089801475,-6.23702768887843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePr2Sc3(TeAs)3_relaxed.cif,-1.5276488,CePr2Sc3(TeAs)3,5.75,0.82915619758885
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InvDesFlow-AL-DPO,CdIn5Pb2_relaxed.cif,-0.0015660189,-6.235310536354392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn5Pb2_relaxed.cif,-0.055668622,CdIn5Pb2,11.5,1.3228756555322954
InvDesFlow-AL-DPO,Cd2HgI(OF)4_relaxed.cif,0.99811935,-4.438774296973105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2HgI(OF)4_relaxed.cif,-1.5761539,Cd2HgI(OF)4,2.6666666666666665,1.885618083164127
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InvDesFlow-AL-DPO,CrSe7_relaxed.cif,0.9974936,-0.1557435306863912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrSe7_relaxed.cif,-0.5930276,CrSe7,2.8125,1.3331705629813464
InvDesFlow-AL-DPO,CrGaAu5_relaxed.cif,0.00097200274,-0.5452886742964966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrGaAu5_relaxed.cif,-0.06929936,CrGaAu5,5.714285714285714,2.4327694808466287
InvDesFlow-AL-DPO,CaFe2Pt3_relaxed.cif,-0.0013049953,-0.948858739294323,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaFe2Pt3_relaxed.cif,-0.45581025,CaFe2Pt3,9.0,4.123105625617661
InvDesFlow-AL-DPO,CaGe3Ru_relaxed.cif,-0.000844758,-0.2150716257435978,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGe3Ru_relaxed.cif,-0.48001155,CaGe3Ru,5.4,5.953150426454887
InvDesFlow-AL-DPO,CeBi8S11_relaxed.cif,0.9994899,-0.0506428846602879,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeBi8S11_relaxed.cif,-0.842229,CeBi8S11,3.65,1.0136567466356645
InvDesFlow-AL-DPO,CdAg2HgF8_relaxed.cif,-0.0013857968,9.903356372079561e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAg2HgF8_relaxed.cif,-1.7376804,CdAg2HgF8,3.1666666666666665,1.4624940645653537
InvDesFlow-AL-DPO,CaZn2(NiGe)2_relaxed.cif,-0.00027445704,-5.5025313735652464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZn2(NiGe)2_relaxed.cif,-0.39455718,CaZn2(NiGe)2,8.571428571428571,1.9166296949998198
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InvDesFlow-AL-DPO,Ce3(GaAu)4_relaxed.cif,0.00062693283,-3.971591935271784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3(GaAu)4_relaxed.cif,-0.65237105,Ce3(GaAu)4,6.181818181818182,2.9176011883420387
InvDesFlow-AL-DPO,CeNdEr2_relaxed.cif,-0.00036166236,-0.0214036972607335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNdEr2_relaxed.cif,0.031367317,CeNdEr2,12.0,0.0
InvDesFlow-AL-DPO,Cd5Ag6Sn(PdAu2)2_relaxed.cif,0.0002991669,-0.0072454998640774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5Ag6Sn(PdAu2)2_relaxed.cif,-0.12497227,Cd5Ag6Sn(PdAu2)2,11.61111111111111,1.1613636089092705
InvDesFlow-AL-DPO,Cs2Cd4Hg3Pb_relaxed.cif,-0.0011998303,-3.4084197003988634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Cd4Hg3Pb_relaxed.cif,-0.16799738,Cs2Cd4Hg3Pb,6.8,4.621688003316537
InvDesFlow-AL-DPO,CeYRu2_relaxed.cif,-0.0005232021,-6.876383279686344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeYRu2_relaxed.cif,-0.39516068,CeYRu2,8.0,0.0
InvDesFlow-AL-DPO,Ce2SiHg_relaxed.cif,-0.001663316,-7.136489511773622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2SiHg_relaxed.cif,-0.5138689,Ce2SiHg,4.5,1.5
InvDesFlow-AL-DPO,CaGa3Au4_relaxed.cif,0.00016907603,-0.6518137146582026,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGa3Au4_relaxed.cif,-0.42524713,CaGa3Au4,5.75,2.8613807855648994
InvDesFlow-AL-DPO,CaCo2Sn_relaxed.cif,-0.0004941821,-5.7476482938687947e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCo2Sn_relaxed.cif,-0.21828866,CaCo2Sn,4.75,1.920286436967152
InvDesFlow-AL-DPO,Cs2MgPbF6_relaxed.cif,0.9992807,-1.343656058576487,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2MgPbF6_relaxed.cif,-3.0865874,Cs2MgPbF6,3.2,2.4413111231467406
InvDesFlow-AL-DPO,Cs2Li(AgBr2)3_relaxed.cif,0.997746,-0.5687544787537486,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Li(AgBr2)3_relaxed.cif,-1.2688792,Cs2Li(AgBr2)3,3.1666666666666665,2.9107081994288304
InvDesFlow-AL-DPO,Cs2InBi3_relaxed.cif,-0.0022152662,-0.1506957374297677,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2InBi3_relaxed.cif,-0.3298415,Cs2InBi3,4.666666666666667,2.4267032964268394
InvDesFlow-AL-DPO,CdIn5_relaxed.cif,-0.0016941279,-0.0030685045279306,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn5_relaxed.cif,0.01305382,CdIn5,12.0,0.0
InvDesFlow-AL-DPO,CdIn3Sn4_relaxed.cif,0.0009804815,-2.0928241786553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn3Sn4_relaxed.cif,-0.0010875314,CdIn3Sn4,12.0,0.0
InvDesFlow-AL-DPO,Cd7InAg6_relaxed.cif,-0.0020013042,-0.2214132171980992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7InAg6_relaxed.cif,0.0012260824,Cd7InAg6,12.0,0.0
InvDesFlow-AL-DPO,CeSm3Tm2(SeS2)2_relaxed.cif,-0.0006568022,-8.889307085047386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSm3Tm2(SeS2)2_relaxed.cif,-2.1793149,CeSm3Tm2(SeS2)2,6.0,0.0
InvDesFlow-AL-DPO,Ce3PrYErS6_relaxed.cif,-0.0012359992,-1.6514105714377188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3PrYErS6_relaxed.cif,-2.2799032,Ce3PrYErS6,6.0,0.0
InvDesFlow-AL-DPO,Cd(Pd5Pt2)2_relaxed.cif,0.00015471876,-5.835641075242408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd(Pd5Pt2)2_relaxed.cif,-0.10894184,Cd(Pd5Pt2)2,12.0,0.0
InvDesFlow-AL-DPO,CrRu3_relaxed.cif,-0.0018636361,-3.0924753380519445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrRu3_relaxed.cif,0.011788756,CrRu3,12.0,0.0
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InvDesFlow-AL-DPO,CePr2AsH_relaxed.cif,-0.0006580241,-0.259601554250034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePr2AsH_relaxed.cif,-0.8296956,CePr2AsH,4.4,1.9595917942265426
InvDesFlow-AL-DPO,CaGaPd_relaxed.cif,-0.001803197,-1.040695011872681e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGaPd_relaxed.cif,-0.75622225,CaGaPd,6.333333333333333,3.299831645537222
InvDesFlow-AL-DPO,CaLa3Pd_relaxed.cif,-0.0013534315,-0.817671951338006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa3Pd_relaxed.cif,-0.4015553,CaLa3Pd,4.8,3.919183588453085
InvDesFlow-AL-DPO,Co(ReIr)2_relaxed.cif,-0.0031880848,-1.6494064479201993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co(ReIr)2_relaxed.cif,-0.20376438,Co(ReIr)2,12.0,0.0
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InvDesFlow-AL-DPO,Cs(HO)2_relaxed.cif,0.9984629,-0.0308711456290372,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(HO)2_relaxed.cif,-1.6327047,Cs(HO)2,3.2,4.4
InvDesFlow-AL-DPO,Ce8Au_relaxed.cif,-0.00034915283,-0.3204928627147194,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce8Au_relaxed.cif,0.0072969794,Ce8Au,3.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,CaNd(SnHg)2_relaxed.cif,0.00022412464,-1.2627444706617823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNd(SnHg)2_relaxed.cif,-0.57729846,CaNd(SnHg)2,5.333333333333333,1.1055415967851332
InvDesFlow-AL-DPO,CaLaN3_relaxed.cif,0.9989526,-3.701456123691399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaN3_relaxed.cif,-0.99024665,CaLaN3,2.2,1.16619037896906
InvDesFlow-AL-DPO,CaMgBr4_relaxed.cif,0.9983169,-0.1513827040213241,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgBr4_relaxed.cif,-1.7551707,CaMgBr4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,CaCeCuSe_relaxed.cif,-0.0019450448,-5.606965373232588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCeCuSe_relaxed.cif,-1.1244634,CaCeCuSe,6.0,0.0
InvDesFlow-AL-DPO,CeDy(SiAu)2_relaxed.cif,0.00029984862,-6.982552358679803e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeDy(SiAu)2_relaxed.cif,-0.781023,CeDy(SiAu)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,CaNi5_relaxed.cif,-0.0007107109,-1.606603876280431e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNi5_relaxed.cif,-0.114696175,CaNi5,7.0,1.0
InvDesFlow-AL-DPO,CaSmCd5In6Pb7_relaxed.cif,-0.0009454787,-0.3547405652128715,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSmCd5In6Pb7_relaxed.cif,-0.1587656,CaSmCd5In6Pb7,11.05,2.108909670896314
InvDesFlow-AL-DPO,Co3CuN_relaxed.cif,-9.536743e-06,-1.994847429634528e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co3CuN_relaxed.cif,-0.06542494,Co3CuN,4.8,3.919183588453085
InvDesFlow-AL-DPO,CaLa(NdTl)2_relaxed.cif,-0.00045394152,-0.6791784269545567,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa(NdTl)2_relaxed.cif,-0.3066938,CaLa(NdTl)2,10.0,1.1547005383792515
InvDesFlow-AL-DPO,Ce3Y3Hg10_relaxed.cif,-0.0017974675,-0.0084727408685678,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Y3Hg10_relaxed.cif,-0.40790278,Ce3Y3Hg10,7.375,2.027159342528357
InvDesFlow-AL-DPO,CaHoPtAu_relaxed.cif,-0.00034876168,-4.330578309668516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoPtAu_relaxed.cif,-1.0301099,CaHoPtAu,8.0,0.0
InvDesFlow-AL-DPO,CaLa5CeSmY4_relaxed.cif,-0.0009199567,-5.6192824669665945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa5CeSmY4_relaxed.cif,0.043337464,CaLa5CeSmY4,12.0,0.0
InvDesFlow-AL-DPO,CaHgAsO2_relaxed.cif,0.99901617,-0.1078473447331143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHgAsO2_relaxed.cif,-1.9047922,CaHgAsO2,2.2,1.1661903789690602
InvDesFlow-AL-DPO,Cd4Hg11Bi_relaxed.cif,-0.001433041,-0.0066833896176284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4Hg11Bi_relaxed.cif,-0.0339455,Cd4Hg11Bi,6.625,1.4523687548277813
InvDesFlow-AL-DPO,Cd4Ir_relaxed.cif,-0.0022268742,-0.1864253709656995,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4Ir_relaxed.cif,-0.03568752,Cd4Ir,4.0,2.0
InvDesFlow-AL-DPO,Co2Ir2C_relaxed.cif,-0.0005283654,-8.18685693839396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co2Ir2C_relaxed.cif,-0.018181473,Co2Ir2C,7.2,4.069397989875161
InvDesFlow-AL-DPO,CaLaNd5Tm2_relaxed.cif,-0.00014030933,-0.0377750303020312,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaNd5Tm2_relaxed.cif,0.02961719,CaLaNd5Tm2,12.0,0.0
InvDesFlow-AL-DPO,Ce2ErPb_relaxed.cif,-0.00085155666,-0.0099396688910556,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2ErPb_relaxed.cif,-0.2818795,Ce2ErPb,4.5,2.8722813232690143
InvDesFlow-AL-DPO,Cs2LuHF6_relaxed.cif,1.0004953,-0.955179132975895,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LuHF6_relaxed.cif,-3.4864788,Cs2LuHF6,2.0,1.5491933384829668
InvDesFlow-AL-DPO,CeMnNbGa2_relaxed.cif,0.0007965341,-0.6197171862908516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMnNbGa2_relaxed.cif,-0.36310384,CeMnNbGa2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Cd3InAu2_relaxed.cif,-0.0006641373,-6.34143609869041e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3InAu2_relaxed.cif,-0.16709279,Cd3InAu2,9.0,1.5275252316519468
InvDesFlow-AL-DPO,CeGa4Co2Ag_relaxed.cif,-8.735806e-06,-0.2757161924634458,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGa4Co2Ag_relaxed.cif,-0.36890408,CeGa4Co2Ag,6.0,1.4142135623730951
InvDesFlow-AL-DPO,Cd(GaPd4)2_relaxed.cif,0.00011020526,-2.3576241384392865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd(GaPd4)2_relaxed.cif,-0.47350305,Cd(GaPd4)2,6.363636363636363,1.9198829165402616
InvDesFlow-AL-DPO,Cs2LaSnTe4_relaxed.cif,1.0008503,-0.2318374267875607,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LaSnTe4_relaxed.cif,-1.2508813,Cs2LaSnTe4,3.75,1.984313483298443
InvDesFlow-AL-DPO,Cs2LiTe_relaxed.cif,0.9993559,-0.1963263899475931,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LiTe_relaxed.cif,-0.9207896,Cs2LiTe,7.25,3.6996621467371855
InvDesFlow-AL-DPO,Cs2MnHgBr6_relaxed.cif,0.9951997,-8.422124833976799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2MnHgBr6_relaxed.cif,-1.2824379,Cs2MnHgBr6,4.8,3.919183588453085
InvDesFlow-AL-DPO,CaAl2CuPt_relaxed.cif,-0.000566192,-0.2591892260537885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAl2CuPt_relaxed.cif,-0.69596577,CaAl2CuPt,6.8,4.621688003316537
InvDesFlow-AL-DPO,CaMgPt4_relaxed.cif,-0.0016405992,-0.5293452351546224,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgPt4_relaxed.cif,-0.75220346,CaMgPt4,6.333333333333333,4.749268949591669
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InvDesFlow-AL-DPO,CePr3_relaxed.cif,-0.0007013194,-5.859807628334017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePr3_relaxed.cif,0.035436556,CePr3,12.0,0.0
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InvDesFlow-AL-DPO,CePr(SmBi2)2_relaxed.cif,-0.0013225898,-5.13062105643591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePr(SmBi2)2_relaxed.cif,-0.90292037,CePr(SmBi2)2,6.0,0.0
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InvDesFlow-AL-DPO,Ce4CdInPd8_relaxed.cif,-0.00018012151,-0.4567749901098061,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4CdInPd8_relaxed.cif,-0.70397115,Ce4CdInPd8,6.642857142857143,0.9715336077668174
InvDesFlow-AL-DPO,CdHgPbAu_relaxed.cif,-0.0016818121,-0.4147306377752717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdHgPbAu_relaxed.cif,-0.099062204,CdHgPbAu,5.0,2.23606797749979
InvDesFlow-AL-DPO,Cs2N2O7_relaxed.cif,0.999913,-0.4163635361871765,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2N2O7_relaxed.cif,-1.2063348,Cs2N2O7,3.090909090909091,3.4233037061386784
InvDesFlow-AL-DPO,CrCoReMo_relaxed.cif,-0.001651939,-1.8082036021351915,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCoReMo_relaxed.cif,-0.004133761,CrCoReMo,10.0,1.4142135623730951
InvDesFlow-AL-DPO,CaSnHgBiAu8_relaxed.cif,0.0016919449,-0.2555052626002114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSnHgBiAu8_relaxed.cif,-0.22565457,CaSnHgBiAu8,7.083333333333333,0.8620067027323834
InvDesFlow-AL-DPO,CaTbBr6_relaxed.cif,0.9944358,-0.4729250824339319,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTbBr6_relaxed.cif,-1.8909972,CaTbBr6,3.0,1.7320508075688772
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InvDesFlow-AL-DPO,Cs2OsO4_relaxed.cif,1.0001056,-0.1667580820742787,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2OsO4_relaxed.cif,-1.7641536,Cs2OsO4,2.857142857142857,2.4743582965269675
InvDesFlow-AL-DPO,CoCuNi6_relaxed.cif,9.319186e-05,-1.636215869769317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoCuNi6_relaxed.cif,0.01201959,CoCuNi6,12.0,0.0
InvDesFlow-AL-DPO,CeLuGaPb_relaxed.cif,-0.0006931573,-1.4823567519491911,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeLuGaPb_relaxed.cif,-0.50424194,CeLuGaPb,8.0,0.0
InvDesFlow-AL-DPO,CaPr2Ho_relaxed.cif,-0.00094685704,-5.286491137919817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPr2Ho_relaxed.cif,0.019020617,CaPr2Ho,12.0,0.0
InvDesFlow-AL-DPO,CaLa2ErBi4_relaxed.cif,-0.0012269877,-0.0028378439731161,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa2ErBi4_relaxed.cif,-0.95807564,CaLa2ErBi4,6.0,0.0
InvDesFlow-AL-DPO,Cd2Ag7Hg2_relaxed.cif,0.0008087531,-4.853644686246195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Ag7Hg2_relaxed.cif,0.031100854,Cd2Ag7Hg2,11.909090909090908,0.2874797872880345
InvDesFlow-AL-DPO,CoCuRh2_relaxed.cif,-0.0010807067,-0.0582105901290723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoCuRh2_relaxed.cif,0.0211986,CoCuRh2,9.5,0.8660254037844386
InvDesFlow-AL-DPO,CaNdAu6_relaxed.cif,0.0013586879,-0.8953777711659805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNdAu6_relaxed.cif,-0.6263499,CaNdAu6,12.0,0.0
InvDesFlow-AL-DPO,CaB2HO7_relaxed.cif,0.9988786,-1.7673346400904857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaB2HO7_relaxed.cif,-1.9412092,CaB2HO7,1.7272727272727273,0.7496555682941201
InvDesFlow-AL-DPO,Cs2CrF4_relaxed.cif,0.9981512,-1.780121124553511,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CrF4_relaxed.cif,-2.9430869,Cs2CrF4,3.7142857142857144,3.3685217493004562
InvDesFlow-AL-DPO,Cs2AsICl8_relaxed.cif,1.0015225,-1.3217536983907117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2AsICl8_relaxed.cif,-1.3952687,Cs2AsICl8,2.5,2.4324199198877374
InvDesFlow-AL-DPO,CaBPt3_relaxed.cif,-0.0022212677,-1.0292414324987373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaBPt3_relaxed.cif,-0.73404455,CaBPt3,3.6,2.5768197453450257
InvDesFlow-AL-DPO,CaLaPb2_relaxed.cif,-0.0014227033,1.9427213602612562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaPb2_relaxed.cif,-0.5828882,CaLaPb2,12.0,0.0
InvDesFlow-AL-DPO,Ce7Al2Cd_relaxed.cif,-3.704056e-05,-7.737679720973336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce7Al2Cd_relaxed.cif,-0.12169173,Ce7Al2Cd,5.4,2.8000000000000003
InvDesFlow-AL-DPO,CaMg(InAu2)2_relaxed.cif,0.00043338165,-0.4680724667556267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMg(InAu2)2_relaxed.cif,-0.51531553,CaMg(InAu2)2,6.5,1.5
InvDesFlow-AL-DPO,Cs2KZrBr6_relaxed.cif,0.998422,-1.25169581635071,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KZrBr6_relaxed.cif,-1.9817885,Cs2KZrBr6,4.2,4.354308211415448
InvDesFlow-AL-DPO,CaTl3Ni2Br9_relaxed.cif,0.99618816,-0.2452359181841053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTl3Ni2Br9_relaxed.cif,-1.220136,CaTl3Ni2Br9,3.066666666666667,2.462158041682585
InvDesFlow-AL-DPO,Ce5Nd7Tm4_relaxed.cif,-0.00010083616,-5.517823651768785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce5Nd7Tm4_relaxed.cif,0.051922083,Ce5Nd7Tm4,12.0,0.0
InvDesFlow-AL-DPO,Cs2CaTi3F12_relaxed.cif,0.0051376596,-0.8991444408226706,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CaTi3F12_relaxed.cif,-3.6429846,Cs2CaTi3F12,3.0,2.160246899469287
InvDesFlow-AL-DPO,CrIrRu_relaxed.cif,-0.0025031194,-8.60285642471987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrIrRu_relaxed.cif,-0.10120718,CrIrRu,8.0,4.242640687119285
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InvDesFlow-AL-DPO,Cd2Rh3_relaxed.cif,-0.0012451261,-4.868657652271577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Rh3_relaxed.cif,-0.087361984,Cd2Rh3,10.4,1.9595917942265424
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InvDesFlow-AL-DPO,CeEr4In3_relaxed.cif,-0.0001491867,-1.0799522863778936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeEr4In3_relaxed.cif,-0.35127765,CeEr4In3,12.0,0.0
InvDesFlow-AL-DPO,CdIn2Sn7HgAu3_relaxed.cif,0.00018516183,-0.0103890426216093,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn2Sn7HgAu3_relaxed.cif,-0.11087377,CdIn2Sn7HgAu3,4.0,1.7728105208558367
InvDesFlow-AL-DPO,Cs(SnPt)2_relaxed.cif,0.0013438128,-0.0542547001557339,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(SnPt)2_relaxed.cif,-0.4670423,Cs(SnPt)2,5.2,1.469693845669907
InvDesFlow-AL-DPO,CoH8Pt_relaxed.cif,0.9968351,-0.1610893719024999,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoH8Pt_relaxed.cif,0.008641735,CoH8Pt,2.2,1.16619037896906
InvDesFlow-AL-DPO,CeHoTe2_relaxed.cif,0.00052515045,-1.2019459470343073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHoTe2_relaxed.cif,-1.510292,CeHoTe2,6.0,0.0
InvDesFlow-AL-DPO,CaMg(SnAu)2_relaxed.cif,0.00072383136,-0.2084426808354521,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMg(SnAu)2_relaxed.cif,-0.5610875,CaMg(SnAu)2,5.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,CaAlPd2_relaxed.cif,-0.001200527,-1.0501836812770344e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAlPd2_relaxed.cif,-0.84867716,CaAlPd2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,CeGa4CoRh2_relaxed.cif,-0.000545349,-7.58780022042567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGa4CoRh2_relaxed.cif,-0.6387662,CeGa4CoRh2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Cs2CuCl6_relaxed.cif,-2.2958964e-05,-9.488356171605248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CuCl6_relaxed.cif,-1.5403385,Cs2CuCl6,3.7777777777777777,4.491418429201719
InvDesFlow-AL-DPO,Ce3Ge_relaxed.cif,-1.3094395e-05,-8.158702316941885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Ge_relaxed.cif,-0.39927465,Ce3Ge,12.0,0.0
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InvDesFlow-AL-DPO,Cs2NaCdI7_relaxed.cif,0.9969349,-0.7197552550476527,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaCdI7_relaxed.cif,-1.1884844,Cs2NaCdI7,2.727272727272727,2.2193737483152187
InvDesFlow-AL-DPO,Ce2ZnRh2_relaxed.cif,-0.001025714,-1.3303305550288052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2ZnRh2_relaxed.cif,-0.67587674,Ce2ZnRh2,5.6,2.33238075793812
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InvDesFlow-AL-DPO,CdIn4Hg7_relaxed.cif,-0.0021022037,-0.0086155378442159,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn4Hg7_relaxed.cif,-0.011680275,CdIn4Hg7,7.416666666666667,0.4930066485916347
InvDesFlow-AL-DPO,Cs2KRb2SnBi2_relaxed.cif,0.99820805,-0.3025950248538721,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KRb2SnBi2_relaxed.cif,-0.33653796,Cs2KRb2SnBi2,3.875,2.1469455046647083
InvDesFlow-AL-DPO,CeHS2_relaxed.cif,0.99902725,-0.2563926404568026,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHS2_relaxed.cif,-1.7475959,CeHS2,2.25,2.165063509461097
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InvDesFlow-AL-DPO,CaH4Rh_relaxed.cif,-0.0017096438,-0.0656306887288043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaH4Rh_relaxed.cif,-0.5335306,CaH4Rh,2.5,1.9364916731037085
InvDesFlow-AL-DPO,CaLa4TbSc2_relaxed.cif,-0.0015933067,-0.0262740561784013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa4TbSc2_relaxed.cif,0.03911826,CaLa4TbSc2,11.375,0.9921567416492215
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InvDesFlow-AL-DPO,CdAg3Au8_relaxed.cif,0.00078718364,-6.010092304930636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAg3Au8_relaxed.cif,-0.060740933,CdAg3Au8,12.0,0.0
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InvDesFlow-AL-DPO,Ce4I11_relaxed.cif,-0.0005118698,-0.3696238870690239,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4I11_relaxed.cif,-1.5031232,Ce4I11,3.2,1.720465053408525
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InvDesFlow-AL-DPO,CrSnIr_relaxed.cif,-0.0006695278,-4.023192235806766,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrSnIr_relaxed.cif,-0.08336067,CrSnIr,6.666666666666667,5.185449728701348
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InvDesFlow-AL-DPO,Cd3RuO6_relaxed.cif,0.0024425983,-1.211550733625491,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3RuO6_relaxed.cif,-1.4014316,Cd3RuO6,2.6,2.0591260281974
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InvDesFlow-AL-DPO,CaSmCdSn_relaxed.cif,-1.2762845e-05,-1.390106434146263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSmCdSn_relaxed.cif,-0.57803255,CaSmCdSn,8.0,0.0
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InvDesFlow-AL-DPO,Cd2Ga7Au_relaxed.cif,0.00011246279,-0.3085636353398666,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Ga7Au_relaxed.cif,-0.07269562,Cd2Ga7Au,5.2,1.469693845669907
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InvDesFlow-AL-DPO,CaTb3Sb3Te_relaxed.cif,0.0036878288,-8.615293336685718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTb3Sb3Te_relaxed.cif,-1.3688085,CaTb3Sb3Te,6.0,0.0
InvDesFlow-AL-DPO,CdIn2CuF6_relaxed.cif,-0.0004792139,-6.3925209721610585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn2CuF6_relaxed.cif,-2.008787,CdIn2CuF6,2.6,1.4966629547095764
InvDesFlow-AL-DPO,Ce2MnGe3Ir4_relaxed.cif,-0.0006385967,-0.0690853778113375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2MnGe3Ir4_relaxed.cif,-0.7184129,Ce2MnGe3Ir4,6.8,4.621688003316537
InvDesFlow-AL-DPO,CrCoNiPt_relaxed.cif,-0.0006636828,-1.068462946335554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCoNiPt_relaxed.cif,-0.13678855,CrCoNiPt,12.0,0.0
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InvDesFlow-AL-DPO,CaHoPt2_relaxed.cif,-0.0008118935,-5.135492967521167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoPt2_relaxed.cif,-1.1168957,CaHoPt2,8.0,1.0
InvDesFlow-AL-DPO,Cs2Na(CeS3)2_relaxed.cif,0.99818826,-5.869259351077825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Na(CeS3)2_relaxed.cif,-1.7706422,Cs2Na(CeS3)2,4.363636363636363,1.4937887931959075
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InvDesFlow-AL-DPO,Co2NiHPt_relaxed.cif,-0.0009271726,-2.522375933571953e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co2NiHPt_relaxed.cif,-0.09157046,Co2NiHPt,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Ce(AuCl4)2_relaxed.cif,1.0014796,-0.7526353479297619,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(AuCl4)2_relaxed.cif,-1.4809623,Ce(AuCl4)2,2.0,1.7056057308448835
InvDesFlow-AL-DPO,Cs2MnAg2F6_relaxed.cif,0.047379054,-0.838820679508673,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2MnAg2F6_relaxed.cif,-2.3466709,Cs2MnAg2F6,3.272727272727273,1.7104443383842527
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InvDesFlow-AL-DPO,Cd2AgAu4_relaxed.cif,0.0006682053,-2.9491678719760493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2AgAu4_relaxed.cif,-0.120685965,Cd2AgAu4,12.0,0.0
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InvDesFlow-AL-DPO,CaDy3Se4_relaxed.cif,-0.0020698234,-8.392201394001646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaDy3Se4_relaxed.cif,-2.0499873,CaDy3Se4,6.0,0.0
InvDesFlow-AL-DPO,Cd2In7Hg2_relaxed.cif,-0.0012044013,-5.94093242741455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2In7Hg2_relaxed.cif,-0.0091872215,Cd2In7Hg2,10.363636363636363,1.3666633071248098
InvDesFlow-AL-DPO,Ce2HgH2Os_relaxed.cif,-0.0018477552,-0.473776764389728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2HgH2Os_relaxed.cif,-0.39966542,Ce2HgH2Os,1.8333333333333333,1.0671873729054748
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InvDesFlow-AL-DPO,Cd4CuF8_relaxed.cif,0.9961796,-0.4255102829122481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4CuF8_relaxed.cif,-2.310941,Cd4CuF8,3.3846153846153846,1.6426274233894325
InvDesFlow-AL-DPO,CrFeH8_relaxed.cif,0.00048796833,-4.6119972554306505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrFeH8_relaxed.cif,-0.015757188,CrFeH8,4.0,2.0
InvDesFlow-AL-DPO,Cd6GaPb_relaxed.cif,-0.0024495125,-0.00086109017264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd6GaPb_relaxed.cif,0.0036507994,Cd6GaPb,12.0,0.0
InvDesFlow-AL-DPO,CoRePt2Rh11_relaxed.cif,-0.0017808415,-3.5636717672407936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoRePt2Rh11_relaxed.cif,-0.0493965,CoRePt2Rh11,11.2,0.39999999999999997
InvDesFlow-AL-DPO,CeCd(B5Rh)2_relaxed.cif,0.0037753135,-0.0973374010850236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeCd(B5Rh)2_relaxed.cif,-0.40789044,CeCd(B5Rh)2,4.214285714285714,1.4725377234348787
InvDesFlow-AL-DPO,CaSm2Ag3_relaxed.cif,-0.0005530715,-1.148638941644408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSm2Ag3_relaxed.cif,-0.28557667,CaSm2Ag3,8.0,0.0
InvDesFlow-AL-DPO,Cd5Bi_relaxed.cif,-0.002206821,-0.3239311303377356,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5Bi_relaxed.cif,-0.024924919,Cd5Bi,8.666666666666666,1.699673171197595
InvDesFlow-AL-DPO,Cd19Pd_relaxed.cif,-0.0019894317,-6.565237587429173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd19Pd_relaxed.cif,-0.076290675,Cd19Pd,8.4,1.7146428199482247
InvDesFlow-AL-DPO,Cd2In9Pb_relaxed.cif,-0.002033785,-0.0022943095722693,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2In9Pb_relaxed.cif,-0.035760343,Cd2In9Pb,11.083333333333334,0.9537935951882998
InvDesFlow-AL-DPO,Cs2Rb_relaxed.cif,-0.0025284588,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Rb_relaxed.cif,,Cs2Rb,4.0,1.4142135623730951
InvDesFlow-AL-DPO,CaCu2H9_relaxed.cif,0.998188,-2.256198685838632,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCu2H9_relaxed.cif,-0.19078901,CaCu2H9,2.0833333333333335,1.25554326444328
InvDesFlow-AL-DPO,Cs2Rb(HgAu)2_relaxed.cif,-0.00078575686,-0.0657458444208704,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Rb(HgAu)2_relaxed.cif,-0.32284188,Cs2Rb(HgAu)2,5.142857142857143,3.0904725218262765
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InvDesFlow-AL-DPO,Cs2K4Rb4Hg_relaxed.cif,-0.0036864653,-0.5436441924592808,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2K4Rb4Hg_relaxed.cif,-0.022947863,Cs2K4Rb4Hg,4.909090909090909,1.928473039599675
InvDesFlow-AL-DPO,Ce(Zn5Cr)2_relaxed.cif,-0.00022174418,-6.594174099144708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(Zn5Cr)2_relaxed.cif,-0.118599504,Ce(Zn5Cr)2,9.538461538461538,3.249032627991212
InvDesFlow-AL-DPO,CaAg3F6_relaxed.cif,0.001220677,-0.3954769266663455,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAg3F6_relaxed.cif,-2.1949441,CaAg3F6,3.3,1.4177446878757824
InvDesFlow-AL-DPO,Ce2Pr2Ho5ErMg2_relaxed.cif,-0.00092116,-0.0294386885826376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Pr2Ho5ErMg2_relaxed.cif,0.015624404,Ce2Pr2Ho5ErMg2,12.0,0.0
InvDesFlow-AL-DPO,CaAl2GaCu_relaxed.cif,-0.0007227361,-0.1023451304336214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAl2GaCu_relaxed.cif,-0.34918082,CaAl2GaCu,5.8,1.32664991614216
InvDesFlow-AL-DPO,CeH3Rh_relaxed.cif,-0.0011775866,-2.580576589777304e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeH3Rh_relaxed.cif,-0.66852915,CeH3Rh,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Ce2TlHg_relaxed.cif,-0.0022009872,-4.8639351305394333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2TlHg_relaxed.cif,-0.28132161,Ce2TlHg,12.0,0.0
InvDesFlow-AL-DPO,CdPd7_relaxed.cif,0.00023423508,-5.983386923992153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdPd7_relaxed.cif,-0.17508823,CdPd7,12.0,0.0
InvDesFlow-AL-DPO,CeAs2Rh_relaxed.cif,-0.001372043,-4.548776312850768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeAs2Rh_relaxed.cif,-0.9817172,CeAs2Rh,7.0,3.3166247903554
InvDesFlow-AL-DPO,Co3Rh_relaxed.cif,-0.0022965819,-1.948160419469368,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co3Rh_relaxed.cif,0.0059724897,Co3Rh,12.0,0.0
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InvDesFlow-AL-DPO,CeCdGaAu_relaxed.cif,0.0001555346,-1.2728515678735333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeCdGaAu_relaxed.cif,-0.5235122,CeCdGaAu,8.0,0.0
InvDesFlow-AL-DPO,Cs2NaYI6_relaxed.cif,0.999187,-0.7546244509459586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaYI6_relaxed.cif,-1.6650025,Cs2NaYI6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,Ce5ZnCu4_relaxed.cif,-0.0009491369,-1.0839776605179388,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce5ZnCu4_relaxed.cif,-0.12579784,Ce5ZnCu4,9.8,0.4
InvDesFlow-AL-DPO,CaTl2Ag5_relaxed.cif,-0.0015609115,-0.8449415151497787,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTl2Ag5_relaxed.cif,-0.109702006,CaTl2Ag5,7.0,0.7071067811865476
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InvDesFlow-AL-DPO,CdHgCl4_relaxed.cif,1.000101,-0.7320342436035584,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdHgCl4_relaxed.cif,-1.1987936,CdHgCl4,2.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,Cs2AgBiBr6_relaxed.cif,0.9974935,-0.1286804926992611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2AgBiBr6_relaxed.cif,-1.2306763,Cs2AgBiBr6,4.8,3.919183588453085
InvDesFlow-AL-DPO,CdH12N2O5_relaxed.cif,0.9987205,-1.848533898421444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdH12N2O5_relaxed.cif,-0.9985839,CdH12N2O5,1.45,0.8645808232895291
InvDesFlow-AL-DPO,Ce4AuSI2_relaxed.cif,0.0004726611,-7.880331641760376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4AuSI2_relaxed.cif,-1.330084,Ce4AuSI2,4.5,1.5
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InvDesFlow-AL-DPO,CaHg(HO)4_relaxed.cif,0.999388,-2.233537482280618,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHg(HO)4_relaxed.cif,-1.6171083,CaHg(HO)4,1.6,1.2
InvDesFlow-AL-DPO,Cs2LiTlCl6_relaxed.cif,1.0009763,-1.0532114958711525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LiTlCl6_relaxed.cif,-1.8670312,Cs2LiTlCl6,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Cs2BSe4_relaxed.cif,0.9984491,-0.1113478197704369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2BSe4_relaxed.cif,-0.71872795,Cs2BSe4,2.7142857142857144,2.0503857277724746
InvDesFlow-AL-DPO,Cs2H5O3_relaxed.cif,0.99894047,-0.7373935336537074,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2H5O3_relaxed.cif,-1.3387576,Cs2H5O3,2.3,2.41039415863879
InvDesFlow-AL-DPO,CaLa3(TmS3)2_relaxed.cif,-0.00039627403,-1.2603286748956026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa3(TmS3)2_relaxed.cif,-2.3225906,CaLa3(TmS3)2,6.0,0.0
InvDesFlow-AL-DPO,CdP4O15_relaxed.cif,0.9990959,-0.1098939003000693,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdP4O15_relaxed.cif,-1.7606108,CdP4O15,1.85,1.3518505834595778
InvDesFlow-AL-DPO,Cd4Pb3_relaxed.cif,0.0001209937,-0.3596962961281711,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4Pb3_relaxed.cif,-0.041104242,Cd4Pb3,7.142857142857143,1.958758457257441
InvDesFlow-AL-DPO,CeGePt_relaxed.cif,-0.0008392371,-5.952494989007117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGePt_relaxed.cif,-1.0048544,CeGePt,6.0,4.242640687119285
InvDesFlow-AL-DPO,Cd3Ag3Se14_relaxed.cif,0.99859333,-0.0257040231261736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Ag3Se14_relaxed.cif,-0.4271216,Cd3Ag3Se14,2.35,1.1079259903080168
InvDesFlow-AL-DPO,Co3Mo2Ru3_relaxed.cif,-0.001232177,-0.041341164787316,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co3Mo2Ru3_relaxed.cif,-0.03925337,Co3Mo2Ru3,12.0,0.0
InvDesFlow-AL-DPO,Cs2Na13_relaxed.cif,0.0018106028,-3.4690372028439986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Na13_relaxed.cif,0.016589314,Cs2Na13,7.466666666666667,1.9618585292749549
InvDesFlow-AL-DPO,Ce4GaCoRh_relaxed.cif,-0.00077563524,-1.2423560626285717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4GaCoRh_relaxed.cif,-0.46565717,Ce4GaCoRh,2.4285714285714284,1.3997084244475304
InvDesFlow-AL-DPO,CrPd3_relaxed.cif,-0.0010370016,-2.472797107365733,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrPd3_relaxed.cif,-0.018613711,CrPd3,10.0,0.0
InvDesFlow-AL-DPO,Ce3InCo_relaxed.cif,-0.0008702725,-4.009484286376199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3InCo_relaxed.cif,-0.3150459,Ce3InCo,4.8,3.919183588453085
InvDesFlow-AL-DPO,CdIn15_relaxed.cif,-0.00064412877,-0.0869763890741831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn15_relaxed.cif,0.0004349053,CdIn15,12.0,0.0
InvDesFlow-AL-DPO,CeHgRhAu_relaxed.cif,-0.001033701,-0.7862069629735485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHgRhAu_relaxed.cif,-0.5411627,CeHgRhAu,8.0,0.0
InvDesFlow-AL-DPO,Cd9Au7_relaxed.cif,-0.0012724884,-0.0070180071394817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd9Au7_relaxed.cif,-0.16353677,Cd9Au7,10.25,2.222048604328897
InvDesFlow-AL-DPO,CrCu2I7_relaxed.cif,0.00021641701,-0.0417867769695411,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCu2I7_relaxed.cif,-0.44090924,CrCu2I7,2.8,1.32664991614216
InvDesFlow-AL-DPO,CaLaHgIr_relaxed.cif,-0.0004821308,-2.9993222172012394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaHgIr_relaxed.cif,-0.5098758,CaLaHgIr,8.0,0.0
InvDesFlow-AL-DPO,Cd2In2(PdAu3)3_relaxed.cif,0.00047368184,-3.5505530006523844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2In2(PdAu3)3_relaxed.cif,-0.22422722,Cd2In2(PdAu3)3,11.9375,0.24206145913796356
InvDesFlow-AL-DPO,CdSn2HgO6_relaxed.cif,0.9972223,-1.296145681619428,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdSn2HgO6_relaxed.cif,-1.6357316,CdSn2HgO6,3.0,1.5491933384829668
InvDesFlow-AL-DPO,Ce3YN4_relaxed.cif,-0.0006419197,4.686701306726666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3YN4_relaxed.cif,-1.7828811,Ce3YN4,6.0,0.0
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InvDesFlow-AL-DPO,CePrTmLu_relaxed.cif,-0.00076419115,-5.4687205860088936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePrTmLu_relaxed.cif,0.033268422,CePrTmLu,12.0,0.0
InvDesFlow-AL-DPO,Cs2BeH4Rh_relaxed.cif,0.9967145,-1.7665297934283996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2BeH4Rh_relaxed.cif,-0.27325788,Cs2BeH4Rh,3.5,1.6583123951777
InvDesFlow-AL-DPO,Cs2Cu3Pb7_relaxed.cif,-0.00080450624,-0.0068440462895629,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Cu3Pb7_relaxed.cif,-0.055097893,Cs2Cu3Pb7,4.333333333333333,2.3213980461973533
InvDesFlow-AL-DPO,CrMoIr7RuW2_relaxed.cif,-0.0012001842,-6.391622376333815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrMoIr7RuW2_relaxed.cif,-0.31515813,CrMoIr7RuW2,12.0,0.0
InvDesFlow-AL-DPO,Ca8TbSmGe4_relaxed.cif,-0.0013315678,-7.73406092477221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca8TbSmGe4_relaxed.cif,-0.5449984,Ca8TbSmGe4,4.0,1.647508942095828
InvDesFlow-AL-DPO,CdRhAu2_relaxed.cif,0.00042338297,-1.6680579092372378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdRhAu2_relaxed.cif,-0.07546789,CdRhAu2,12.0,0.0
InvDesFlow-AL-DPO,CeEr3Pd4_relaxed.cif,-0.00027820095,-0.0136342218215861,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeEr3Pd4_relaxed.cif,-0.8758564,CeEr3Pd4,8.0,0.8660254037844386
InvDesFlow-AL-DPO,Cd4GaHg3_relaxed.cif,-0.0010111257,-0.5346648530564039,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4GaHg3_relaxed.cif,-0.03388369,Cd4GaHg3,6.0,0.0
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InvDesFlow-AL-DPO,CaHg15_relaxed.cif,-0.0016928166,-5.451679498482001e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHg15_relaxed.cif,-0.069875084,CaHg15,9.0,0.8660254037844386
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InvDesFlow-AL-DPO,Cd3InAg4Pb5_relaxed.cif,-0.00048030168,-0.2771913725606151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3InAg4Pb5_relaxed.cif,0.001899451,Cd3InAg4Pb5,6.076923076923077,1.7742403991801226
InvDesFlow-AL-DPO,Cd12In6Hg_relaxed.cif,-0.002797749,-0.0079094521335377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd12In6Hg_relaxed.cif,-0.014115974,Cd12In6Hg,10.947368421052632,0.8869631340185642
InvDesFlow-AL-DPO,CeP_relaxed.cif,-0.001441732,-1.5314434253384334e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeP_relaxed.cif,-1.4275589,CeP,6.0,0.0
InvDesFlow-AL-DPO,CaLaHg2F8_relaxed.cif,0.002239138,-2.2094833944821515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaHg2F8_relaxed.cif,-3.2283354,CaLaHg2F8,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ce(InBr3)2_relaxed.cif,0.9970385,-8.444362039313018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(InBr3)2_relaxed.cif,-1.6423866,Ce(InBr3)2,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,CdSnHgAu2_relaxed.cif,0.0006343648,-0.4844904377210424,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdSnHgAu2_relaxed.cif,-0.06540221,CdSnHgAu2,6.0,0.0
InvDesFlow-AL-DPO,CdIn3(S2O)2_relaxed.cif,0.9992045,-0.3565883732106231,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn3(S2O)2_relaxed.cif,-1.2059032,CdIn3(S2O)2,2.4,0.8
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InvDesFlow-AL-DPO,Cd4In3Pb5_relaxed.cif,-0.00021856278,-0.0035321137729413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4In3Pb5_relaxed.cif,-0.04105045,Cd4In3Pb5,10.333333333333334,1.6499158227686108
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InvDesFlow-AL-DPO,CaCeO2_relaxed.cif,0.00087559223,-1.1170584562872969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCeO2_relaxed.cif,-3.2249234,CaCeO2,6.0,0.0
InvDesFlow-AL-DPO,Cd15In4_relaxed.cif,-0.002997078,-0.2972142311897732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd15In4_relaxed.cif,-0.023245096,Cd15In4,7.947368421052632,1.5719141603229554
InvDesFlow-AL-DPO,Cs2MoIr(OsO6)2_relaxed.cif,-0.0019481704,-2.632523746871763e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2MoIr(OsO6)2_relaxed.cif,-1.7504036,Cs2MoIr(OsO6)2,3.3333333333333335,1.8856180831641267
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InvDesFlow-AL-DPO,CeNdPd2_relaxed.cif,-0.00021432713,-1.1680094502992682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNdPd2_relaxed.cif,-0.69451785,CeNdPd2,8.0,0.0
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InvDesFlow-AL-DPO,Cs2K6Au_relaxed.cif,-8.358061e-05,-0.1159307312777157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2K6Au_relaxed.cif,-0.04169248,Cs2K6Au,3.2222222222222223,3.2923405311175675
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InvDesFlow-AL-DPO,Cr7Fe_relaxed.cif,-0.0013791993,-8.425543709901797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr7Fe_relaxed.cif,0.044607088,Cr7Fe,4.5,4.330127018922194
InvDesFlow-AL-DPO,CdIn12Sn2Hg3_relaxed.cif,0.0004337579,-0.0134623750251488,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn12Sn2Hg3_relaxed.cif,-0.023918405,CdIn12Sn2Hg3,9.944444444444445,1.64898023107287
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InvDesFlow-AL-DPO,Cd3Pt5_relaxed.cif,-0.00056315213,-7.134228213447869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Pt5_relaxed.cif,-0.24192213,Cd3Pt5,12.0,0.0
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InvDesFlow-AL-DPO,CaLaTb2_relaxed.cif,-0.0014712326,-0.0506795196705784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaTb2_relaxed.cif,0.07222135,CaLaTb2,12.0,0.0
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InvDesFlow-AL-DPO,CaGePd_relaxed.cif,0.00022447854,-0.0359375621540036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGePd_relaxed.cif,-0.821566,CaGePd,6.0,4.242640687119285
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InvDesFlow-AL-DPO,Cd2HgPdF8_relaxed.cif,-1.7095357e-05,-1.5712892152278948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2HgPdF8_relaxed.cif,-2.039056,Cd2HgPdF8,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Cd7Hg11Pb2_relaxed.cif,-0.0018147752,-0.0987690864536835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7Hg11Pb2_relaxed.cif,-0.065697886,Cd7Hg11Pb2,6.4,1.6552945357246849
InvDesFlow-AL-DPO,Cs2KIrBr6_relaxed.cif,0.99850094,-0.4063059575517601,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KIrBr6_relaxed.cif,-1.4838777,Cs2KIrBr6,4.2,4.354308211415448
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InvDesFlow-AL-DPO,Cs2HgBiI6_relaxed.cif,0.998844,-0.4647281454335032,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2HgBiI6_relaxed.cif,-0.8823478,Cs2HgBiI6,3.9,2.3853720883753127
InvDesFlow-AL-DPO,CaCeAgTe3_relaxed.cif,0.99851465,-0.0304105204701174,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCeAgTe3_relaxed.cif,-1.359278,CaCeAgTe3,3.5,2.101586702153082
InvDesFlow-AL-DPO,Cs2KSnI6_relaxed.cif,1.0024391,-1.0567078753685375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KSnI6_relaxed.cif,-1.3078293,Cs2KSnI6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Cs2KLi(AsS3)2_relaxed.cif,0.99946904,-0.055888546451649,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KLi(AsS3)2_relaxed.cif,-1.0596837,Cs2KLi(AsS3)2,2.75,1.6393596310755
InvDesFlow-AL-DPO,CoNiRhW_relaxed.cif,-0.0010457039,-0.1155304494956894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoNiRhW_relaxed.cif,-0.12403405,CoNiRhW,12.0,0.0
InvDesFlow-AL-DPO,CeHgCl3_relaxed.cif,-0.0003635995,-0.0344486173209829,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHgCl3_relaxed.cif,-2.027709,CeHgCl3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ce2ZnIn3_relaxed.cif,0.00024209172,-9.102808219302268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2ZnIn3_relaxed.cif,-0.3925624,Ce2ZnIn3,5.5,2.8722813232690143
InvDesFlow-AL-DPO,Cs2Rb2BH5Br_relaxed.cif,0.9973949,-0.0438352170980543,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Rb2BH5Br_relaxed.cif,-0.72445285,Cs2Rb2BH5Br,2.272727272727273,1.6006197146962737
InvDesFlow-AL-DPO,Cs(TeAu)2_relaxed.cif,0.02427116,-0.2814593731630926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(TeAu)2_relaxed.cif,-0.5036402,Cs(TeAu)2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,CaH3Pt_relaxed.cif,-0.00045691803,-4.433227804777636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaH3Pt_relaxed.cif,-0.63475037,CaH3Pt,2.6,2.244994432064365
InvDesFlow-AL-DPO,Cs2LiGaBi2_relaxed.cif,0.9984311,-0.0555286548870749,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LiGaBi2_relaxed.cif,-0.3974645,Cs2LiGaBi2,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,CrCo2Si_relaxed.cif,-3.40119e-05,-1.18430268332279e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCo2Si_relaxed.cif,-0.33380592,CrCo2Si,8.0,0.0
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InvDesFlow-AL-DPO,CeSn4Hg_relaxed.cif,-0.0010271221,-0.5597445806446001,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSn4Hg_relaxed.cif,-0.3416801,CeSn4Hg,12.0,0.0
InvDesFlow-AL-DPO,CeGd2Cd_relaxed.cif,-0.00060518086,-3.5697064270794566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGd2Cd_relaxed.cif,-0.057299703,CeGd2Cd,12.0,0.0
InvDesFlow-AL-DPO,Cr3ReMo2_relaxed.cif,-0.0024626441,-0.0166218172811864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr3ReMo2_relaxed.cif,-0.022853255,Cr3ReMo2,8.0,0.0
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InvDesFlow-AL-DPO,CrCo2SnC_relaxed.cif,0.00039099157,-1.4794195976449914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCo2SnC_relaxed.cif,-0.055536762,CrCo2SnC,4.8,3.919183588453085
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InvDesFlow-AL-DPO,CaNd5Ga3_relaxed.cif,-0.000116199255,-0.7317737755738248,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNd5Ga3_relaxed.cif,-0.37388295,CaNd5Ga3,6.666666666666667,5.185449728701349
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InvDesFlow-AL-DPO,Ce2TmBr8_relaxed.cif,0.9976392,-0.0523844941881722,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2TmBr8_relaxed.cif,-2.19386,Ce2TmBr8,3.272727272727273,1.7104443383842527
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InvDesFlow-AL-DPO,CdAgI4_relaxed.cif,0.99793196,-0.1768958615546882,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAgI4_relaxed.cif,-0.3779068,CdAgI4,3.3333333333333335,1.3743685418725535
InvDesFlow-AL-DPO,CdGaAg_relaxed.cif,-0.0014040358,-0.4448046281614998,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdGaAg_relaxed.cif,-0.0033130348,CdGaAg,12.0,0.0
InvDesFlow-AL-DPO,CeSnIr_relaxed.cif,0.0004966259,-4.100224599394858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSnIr_relaxed.cif,-0.84146523,CeSnIr,3.3333333333333335,1.699673171197595
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InvDesFlow-AL-DPO,Cd2AgPt2_relaxed.cif,-0.0011863336,-0.8342664491774519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2AgPt2_relaxed.cif,-0.249605,Cd2AgPt2,6.8,1.9390719429665317
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InvDesFlow-AL-DPO,Cd7In7Pb4_relaxed.cif,-0.00085604563,-0.0559777098102222,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7In7Pb4_relaxed.cif,-0.0344906,Cd7In7Pb4,10.444444444444445,1.0122703976826999
InvDesFlow-AL-DPO,Cs2PH6S11_relaxed.cif,1.0004877,-0.2584345405889571,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2PH6S11_relaxed.cif,-0.70067084,Cs2PH6S11,2.0,1.7888543819998317
InvDesFlow-AL-DPO,Co2H2Rh2NO_relaxed.cif,-0.0005043,-1.7550839695330838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co2H2Rh2NO_relaxed.cif,-0.19339846,Co2H2Rh2NO,4.0,0.0
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InvDesFlow-AL-DPO,CaTbPrAg_relaxed.cif,-0.00070908293,-8.157357964650976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTbPrAg_relaxed.cif,-0.17661776,CaTbPrAg,6.0,2.0
InvDesFlow-AL-DPO,Cs2CuHgF6_relaxed.cif,0.0022693612,-1.0112383035216949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CuHgF6_relaxed.cif,-2.338752,Cs2CuHgF6,3.6,4.294182110716777
InvDesFlow-AL-DPO,Cs2NaTiI6_relaxed.cif,-0.004571464,-0.3718764896674541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaTiI6_relaxed.cif,-1.3704364,Cs2NaTiI6,4.2,4.354308211415448
InvDesFlow-AL-DPO,CoH10_relaxed.cif,0.9979199,-0.6925690911835369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoH10_relaxed.cif,-0.044717655,CoH10,1.0909090909090908,0.28747978728803447
InvDesFlow-AL-DPO,CaPr(HoHg2)2_relaxed.cif,-0.0021151826,-8.849858850489637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPr(HoHg2)2_relaxed.cif,-0.49341592,CaPr(HoHg2)2,8.0,0.0
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InvDesFlow-AL-DPO,CaPrAgSn_relaxed.cif,-0.0008718148,-0.6846730616473666,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPrAgSn_relaxed.cif,-0.58659583,CaPrAgSn,7.0,0.0
InvDesFlow-AL-DPO,CaNi9(GeAu)2_relaxed.cif,5.7533383e-05,-0.4273501545154108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNi9(GeAu)2_relaxed.cif,-0.23701888,CaNi9(GeAu)2,6.571428571428571,1.635074734608514
InvDesFlow-AL-DPO,CdH13SN3_relaxed.cif,1.0003431,-0.0512670180328751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdH13SN3_relaxed.cif,-0.56663847,CdH13SN3,1.6111111111111112,1.1613636089092707
InvDesFlow-AL-DPO,Co7Ge(BiC)2_relaxed.cif,-2.4285167e-05,-2.122417971548408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co7Ge(BiC)2_relaxed.cif,0.078150645,Co7Ge(BiC)2,3.6666666666666665,3.009245014211298
InvDesFlow-AL-DPO,CeMo2NCl3_relaxed.cif,0.00042504072,-3.292956792354065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMo2NCl3_relaxed.cif,-1.2623636,CeMo2NCl3,2.0,0.9258200997725514
InvDesFlow-AL-DPO,CeHgBi6_relaxed.cif,-0.00035419315,-0.0382187772306906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHgBi6_relaxed.cif,-0.2373181,CeHgBi6,8.375,2.496873044429772
InvDesFlow-AL-DPO,CdBIr3_relaxed.cif,-0.0020420775,-1.1367074093053076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdBIr3_relaxed.cif,-0.09449748,CdBIr3,4.8,3.919183588453085
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InvDesFlow-AL-DPO,CaH9NO7F2_relaxed.cif,0.9988984,-0.641859793245524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaH9NO7F2_relaxed.cif,-1.5940558,CaH9NO7F2,1.45,0.9205976319760983
InvDesFlow-AL-DPO,CaNb(PdO4)2_relaxed.cif,0.99819636,-0.7285440584487386,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNb(PdO4)2_relaxed.cif,-1.8264719,CaNb(PdO4)2,3.5,1.8027756377319946
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InvDesFlow-AL-DPO,Cr3NiIrOs_relaxed.cif,-0.00050896034,-2.2211437807289123,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr3NiIrOs_relaxed.cif,-0.07758841,Cr3NiIrOs,11.666666666666666,0.74535599249993
InvDesFlow-AL-DPO,Cs(HgPb)2_relaxed.cif,-0.002755791,-6.17289245973036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(HgPb)2_relaxed.cif,-0.19736952,Cs(HgPb)2,7.2,5.418486873657627
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InvDesFlow-AL-DPO,CeTlTe2Pb_relaxed.cif,0.9987745,-0.15760527865606,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTlTe2Pb_relaxed.cif,-1.0109514,CeTlTe2Pb,5.2,1.3266499161421599
InvDesFlow-AL-DPO,CeAsRhO_relaxed.cif,-0.002065435,3.171521328374326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeAsRhO_relaxed.cif,-2.1205895,CeAsRhO,4.0,0.0
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InvDesFlow-AL-DPO,CeSmTeSe_relaxed.cif,0.00019491836,-5.507285396974447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSmTeSe_relaxed.cif,-1.8212516,CeSmTeSe,6.0,0.0
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InvDesFlow-AL-DPO,CaBi5Rh_relaxed.cif,-0.0016467832,-6.478664871619636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaBi5Rh_relaxed.cif,-0.2806588,CaBi5Rh,3.4285714285714284,2.060315014550851
InvDesFlow-AL-DPO,CaZn3Ir2_relaxed.cif,-0.0013959855,-1.013531034626776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZn3Ir2_relaxed.cif,-0.36791706,CaZn3Ir2,9.0,4.123105625617661
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InvDesFlow-AL-DPO,CaPPt2_relaxed.cif,-0.0011835247,-0.2616849409998371,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPPt2_relaxed.cif,-0.9839331,CaPPt2,4.75,1.7853571071357126
InvDesFlow-AL-DPO,Ce2NdBiC_relaxed.cif,-0.00096523017,-6.784652276353695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2NdBiC_relaxed.cif,-0.5594969,Ce2NdBiC,4.8,3.919183588453085
InvDesFlow-AL-DPO,CaCu2Hg_relaxed.cif,-0.0018053465,-2.5311434692173705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCu2Hg_relaxed.cif,-0.25335753,CaCu2Hg,4.25,1.0897247358851685
InvDesFlow-AL-DPO,CaLaTlHg_relaxed.cif,-0.0019418076,-6.693533512026348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaTlHg_relaxed.cif,-0.48843262,CaLaTlHg,8.0,0.0
InvDesFlow-AL-DPO,CdAgS3O7F6_relaxed.cif,1.0003616,-1.124892624890531,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAgS3O7F6_relaxed.cif,-1.9329836,CdAgS3O7F6,1.8888888888888888,1.4098419489388354
InvDesFlow-AL-DPO,CeGa4Cu2Ru_relaxed.cif,-0.00085104257,-1.0282455932500043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGa4Cu2Ru_relaxed.cif,-0.3957386,CeGa4Cu2Ru,6.25,1.3919410907075054
InvDesFlow-AL-DPO,CdCoH3_relaxed.cif,-0.0016517788,-1.7835860991666117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdCoH3_relaxed.cif,-0.075405434,CdCoH3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ce2Er(TlSe2)3_relaxed.cif,1.0003445,-6.604422356979915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Er(TlSe2)3_relaxed.cif,-1.5074983,Ce2Er(TlSe2)3,4.5,1.5
InvDesFlow-AL-DPO,CoNi4Ir_relaxed.cif,-0.00055894256,-0.0189778892009074,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoNi4Ir_relaxed.cif,0.0014027357,CoNi4Ir,12.0,0.0
InvDesFlow-AL-DPO,CaMgTaFe2O7_relaxed.cif,0.9989922,-0.8734447933533249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgTaFe2O7_relaxed.cif,-2.7334955,CaMgTaFe2O7,3.3333333333333335,1.247219128924647
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InvDesFlow-AL-DPO,CaNdZn2_relaxed.cif,-0.00043015555,-5.1161192032273873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNdZn2_relaxed.cif,-0.28105858,CaNdZn2,8.0,0.0
InvDesFlow-AL-DPO,CaMg3(CdAg)2_relaxed.cif,-0.0008533299,-0.7394994659220671,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMg3(CdAg)2_relaxed.cif,-0.2181564,CaMg3(CdAg)2,7.125,1.2686114456365274
InvDesFlow-AL-DPO,Cs2B2PS6_relaxed.cif,1.0001364,-0.8443178608906763,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2B2PS6_relaxed.cif,-1.0578058,Cs2B2PS6,3.4545454545454546,3.4208886767685054
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InvDesFlow-AL-DPO,Cd3Rh2_relaxed.cif,-0.0025498718,-1.0015531550450061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Rh2_relaxed.cif,-0.07693369,Cd3Rh2,11.2,0.9797958971132712
InvDesFlow-AL-DPO,CaTbInHg_relaxed.cif,-0.001544483,-2.665530242479008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTbInHg_relaxed.cif,-0.5125569,CaTbInHg,8.0,0.0
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InvDesFlow-AL-DPO,CdSn3Au2_relaxed.cif,0.0010046773,-0.0124335410479843,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdSn3Au2_relaxed.cif,-0.15568094,CdSn3Au2,6.0,2.0816659994661326
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InvDesFlow-AL-DPO,Cs2KCuF6_relaxed.cif,0.9972333,-9.085124838087825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KCuF6_relaxed.cif,-2.6276093,Cs2KCuF6,4.2,4.354308211415448
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InvDesFlow-AL-DPO,CePrErSn_relaxed.cif,0.0006484501,-0.0231178865299789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePrErSn_relaxed.cif,-0.42015526,CePrErSn,12.0,0.0
InvDesFlow-AL-DPO,CeTmCu_relaxed.cif,-0.000983499,-1.2208931847497029,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTmCu_relaxed.cif,-0.09093875,CeTmCu,3.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,CrRePtRh_relaxed.cif,-0.0018540435,-2.281853552889865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrRePtRh_relaxed.cif,-0.21505608,CrRePtRh,10.5,2.0615528128088303
InvDesFlow-AL-DPO,Cd2SnTeO6_relaxed.cif,0.99975634,-2.2594114432725765,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2SnTeO6_relaxed.cif,-1.6225551,Cd2SnTeO6,3.0,1.5491933384829668
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InvDesFlow-AL-DPO,CdNiPb4_relaxed.cif,-0.00081690773,-0.6268605313955011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdNiPb4_relaxed.cif,0.06984024,CdNiPb4,3.6666666666666665,2.560381915956203
InvDesFlow-AL-DPO,Cd3InHg2Pt2Au_relaxed.cif,-0.0003067851,-0.0224719557398923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3InHg2Pt2Au_relaxed.cif,-0.24362549,Cd3InHg2Pt2Au,6.0,2.0548046676563256
InvDesFlow-AL-DPO,Cs2HgH_relaxed.cif,0.9951906,-0.0311479663025066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2HgH_relaxed.cif,-0.29055393,Cs2HgH,2.5,2.0615528128088303
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InvDesFlow-AL-DPO,Ce2CuH2_relaxed.cif,-0.0011176467,-6.625443876332573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2CuH2_relaxed.cif,-0.7558533,Ce2CuH2,4.8,1.6
InvDesFlow-AL-DPO,Ce3Al3Zn8_relaxed.cif,-0.000776954,-7.448002585637907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Al3Zn8_relaxed.cif,-0.3435186,Ce3Al3Zn8,6.285714285714286,4.589250972631146
InvDesFlow-AL-DPO,CdAgHgBr7_relaxed.cif,0.9985974,-0.3532622002800341,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAgHgBr7_relaxed.cif,-0.83679616,CdAgHgBr7,2.5,1.02469507659596
InvDesFlow-AL-DPO,CdPb2F6_relaxed.cif,1.0005858,-1.1576255622900072e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdPb2F6_relaxed.cif,-2.6162524,CdPb2F6,3.3333333333333335,3.39934634239519
InvDesFlow-AL-DPO,CaGe2Rh3_relaxed.cif,-0.0006109476,-1.6192487436195004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGe2Rh3_relaxed.cif,-0.7371285,CaGe2Rh3,7.0,5.0
InvDesFlow-AL-DPO,CaGa6Sn7_relaxed.cif,0.0013260096,-0.0208441078209839,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGa6Sn7_relaxed.cif,-0.14843863,CaGa6Sn7,4.857142857142857,1.5518257844571735
InvDesFlow-AL-DPO,CoHIrRh2_relaxed.cif,-0.001058802,-2.563810721478946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoHIrRh2_relaxed.cif,-0.03805183,CoHIrRh2,4.8,3.9191835884530852
InvDesFlow-AL-DPO,CdGaRh8_relaxed.cif,-0.0017720014,-6.96573996881281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdGaRh8_relaxed.cif,-0.14160949,CdGaRh8,11.7,0.6403124237432849
InvDesFlow-AL-DPO,Cs(TlBr4)2_relaxed.cif,0.9960786,-0.2239150282714246,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(TlBr4)2_relaxed.cif,-1.1427581,Cs(TlBr4)2,1.6363636363636365,1.1499191491521379
InvDesFlow-AL-DPO,CeLuZnSn_relaxed.cif,-0.0008240342,-1.316138778614376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeLuZnSn_relaxed.cif,-0.51285183,CeLuZnSn,8.0,0.0
InvDesFlow-AL-DPO,Cd9Ga(Sn4Bi)2_relaxed.cif,-0.00042125955,-0.0075521563991926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd9Ga(Sn4Bi)2_relaxed.cif,-0.0072055757,Cd9Ga(Sn4Bi)2,11.2,0.9273618495495703
InvDesFlow-AL-DPO,CeHo4Mg_relaxed.cif,-0.000581637,-0.1660477202865428,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHo4Mg_relaxed.cif,0.01669301,CeHo4Mg,12.0,0.0
InvDesFlow-AL-DPO,CrMoRu_relaxed.cif,-0.0016962476,-1.1907988515210188,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrMoRu_relaxed.cif,-0.02676858,CrMoRu,8.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Ce4AlGa3_relaxed.cif,0.00022093207,-5.9117036105499016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4AlGa3_relaxed.cif,-0.44140863,Ce4AlGa3,4.0,2.0
InvDesFlow-AL-DPO,Cd2AgAu10_relaxed.cif,0.0004099831,-3.0843403138965204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2AgAu10_relaxed.cif,-0.0825205,Cd2AgAu10,12.0,0.0
InvDesFlow-AL-DPO,CaSm3Mg2_relaxed.cif,-0.00080921873,-7.059036288224854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSm3Mg2_relaxed.cif,-0.046545684,CaSm3Mg2,7.333333333333333,2.748737083745107
InvDesFlow-AL-DPO,CeHf2Sn5_relaxed.cif,0.00063220784,-0.0946551379662604,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHf2Sn5_relaxed.cif,-0.44407454,CeHf2Sn5,8.25,1.1989578808281798
InvDesFlow-AL-DPO,Cd2GaAu2_relaxed.cif,4.510209e-05,-6.594435884880101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2GaAu2_relaxed.cif,-0.1697348,Cd2GaAu2,7.2,0.7483314773547882
InvDesFlow-AL-DPO,CaSm2HoTe4_relaxed.cif,0.0015556552,-0.5337360876338612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSm2HoTe4_relaxed.cif,-1.5874469,CaSm2HoTe4,6.0,0.0
InvDesFlow-AL-DPO,CoRe2Ru_relaxed.cif,-0.002200961,-2.1387273866444523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoRe2Ru_relaxed.cif,-0.091658495,CoRe2Ru,12.0,0.0
InvDesFlow-AL-DPO,Cd6Pb2Au_relaxed.cif,-0.001617685,-0.5647073099144683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd6Pb2Au_relaxed.cif,-0.07273473,Cd6Pb2Au,6.0,1.4907119849998598
InvDesFlow-AL-DPO,CaDyCdIn_relaxed.cif,-0.0015094802,-7.713266727514674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaDyCdIn_relaxed.cif,-0.39910203,CaDyCdIn,8.0,0.0
InvDesFlow-AL-DPO,CeMgIr_relaxed.cif,-0.0003090948,-6.956656499104158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMgIr_relaxed.cif,-0.56330156,CeMgIr,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,CaMgSn_relaxed.cif,-0.00050759315,-2.4174539379929274,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgSn_relaxed.cif,-0.46694475,CaMgSn,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Cs(RbHg)2_relaxed.cif,-0.0025990568,-6.290437549287385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(RbHg)2_relaxed.cif,-0.27878922,Cs(RbHg)2,3.6,2.2449944320643644
InvDesFlow-AL-DPO,Cs2Rb2Ho2I11_relaxed.cif,0.99734616,-0.1117141526791764,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Rb2Ho2I11_relaxed.cif,-1.7020495,Cs2Rb2Ho2I11,2.6470588235294117,2.112739411302114
InvDesFlow-AL-DPO,CdBr2_relaxed.cif,0.99706614,-0.0216251000852317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdBr2_relaxed.cif,-0.7143873,CdBr2,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,Cs2LiCuBr6_relaxed.cif,0.99768484,-0.4866754625345345,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LiCuBr6_relaxed.cif,-1.5227562,Cs2LiCuBr6,2.6,2.1071307505705477
InvDesFlow-AL-DPO,Ce3GaAu4_relaxed.cif,0.00041246787,-8.524578098837755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3GaAu4_relaxed.cif,-0.69786096,Ce3GaAu4,6.875,2.1758618981911515
InvDesFlow-AL-DPO,Cd4In4Hg3_relaxed.cif,-0.002287574,-0.3226156207109052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4In4Hg3_relaxed.cif,-0.03436424,Cd4In4Hg3,9.272727272727273,1.4200453956193917
InvDesFlow-AL-DPO,Ce5(TmSe4)2_relaxed.cif,0.0006221682,-1.0717957196184117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce5(TmSe4)2_relaxed.cif,-1.7321289,Ce5(TmSe4)2,7.466666666666667,0.498887651569859
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InvDesFlow-AL-DPO,Cs(HgSb)2_relaxed.cif,-0.002210088,-0.4056231260420204,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(HgSb)2_relaxed.cif,-0.32400465,Cs(HgSb)2,7.2,5.418486873657627
InvDesFlow-AL-DPO,Ce2InHg4Pb_relaxed.cif,-0.0019317977,-0.0287655808103066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2InHg4Pb_relaxed.cif,-0.33727646,Ce2InHg4Pb,11.75,0.4330127018922193
InvDesFlow-AL-DPO,Ce3Ir_relaxed.cif,-0.0008496046,-7.220606806987409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Ir_relaxed.cif,-0.39987528,Ce3Ir,3.0,1.7320508075688772
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InvDesFlow-AL-DPO,CdHg14Bi5_relaxed.cif,-0.0021532439,-0.0065132161969166,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdHg14Bi5_relaxed.cif,0.004720822,CdHg14Bi5,4.75,1.0897247358851685
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InvDesFlow-AL-DPO,Ce6In_relaxed.cif,-0.00066719577,-0.8711851639174277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce6In_relaxed.cif,0.044607893,Ce6In,10.285714285714286,1.2777531299998797
InvDesFlow-AL-DPO,CaNd2ErCd4_relaxed.cif,-0.00016952306,-8.901527189073218e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNd2ErCd4_relaxed.cif,-0.34370488,CaNd2ErCd4,8.0,0.0
InvDesFlow-AL-DPO,CaPrMgIn_relaxed.cif,-0.00076392293,-7.519079320747968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPrMgIn_relaxed.cif,-0.32823265,CaPrMgIn,8.0,0.0
InvDesFlow-AL-DPO,CaTmTe2_relaxed.cif,1.0001806,-1.0220804084617057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTmTe2_relaxed.cif,-1.6324112,CaTmTe2,6.0,0.0
InvDesFlow-AL-DPO,Ca6Pr5Ho7_relaxed.cif,-0.00085541606,-7.158661520841833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca6Pr5Ho7_relaxed.cif,0.03208323,Ca6Pr5Ho7,11.38888888888889,1.1124991330278213
InvDesFlow-AL-DPO,CePrMgAg_relaxed.cif,-0.0004918389,-0.6958196046332317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePrMgAg_relaxed.cif,-0.106775075,CePrMgAg,8.0,0.0
InvDesFlow-AL-DPO,Ca7Mg2_relaxed.cif,-0.0030164719,-4.601069452456882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca7Mg2_relaxed.cif,0.034686103,Ca7Mg2,10.666666666666666,2.0548046676563256
InvDesFlow-AL-DPO,CaNd5P6_relaxed.cif,-0.00025501847,-1.0659298670756489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNd5P6_relaxed.cif,-1.4800127,CaNd5P6,6.0,0.0
InvDesFlow-AL-DPO,CaNdCdHg_relaxed.cif,-0.00039242208,-5.90607056336414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNdCdHg_relaxed.cif,-0.44835502,CaNdCdHg,8.0,0.0
InvDesFlow-AL-DPO,Co2Mo_relaxed.cif,-0.0014697313,-1.486578650552171e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co2Mo_relaxed.cif,0.017012864,Co2Mo,12.0,0.0
InvDesFlow-AL-DPO,Ce2SnB2Rh5_relaxed.cif,-0.0017184392,-1.984025397389953e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2SnB2Rh5_relaxed.cif,-0.76374376,Ce2SnB2Rh5,5.8,4.1182520563948
InvDesFlow-AL-DPO,Cs2Hg3Sb_relaxed.cif,-0.0008284822,-0.1773119638884635,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Hg3Sb_relaxed.cif,-0.3899957,Cs2Hg3Sb,5.666666666666667,4.496912521077347
InvDesFlow-AL-DPO,CeIn(GaAu4)2_relaxed.cif,0.00040603802,-0.2867509268940044,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeIn(GaAu4)2_relaxed.cif,-0.34787953,CeIn(GaAu4)2,5.166666666666667,2.793842435706702
InvDesFlow-AL-DPO,Co2NiH_relaxed.cif,-0.00041591376,-0.0482648722532891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co2NiH_relaxed.cif,-0.055416033,Co2NiH,3.0,1.7320508075688772
InvDesFlow-AL-DPO,Ce2Co3AgP4_relaxed.cif,-8.60095e-05,-1.8597883619930644e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Co3AgP4_relaxed.cif,-0.935287,Ce2Co3AgP4,6.2,5.5641710972974225
InvDesFlow-AL-DPO,CrFe2Ni_relaxed.cif,0.0004478544,-4.563887334595844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrFe2Ni_relaxed.cif,0.008462235,CrFe2Ni,12.0,0.0
InvDesFlow-AL-DPO,CaIn3Hg13Pb_relaxed.cif,-0.0019532107,-0.0697358971908639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaIn3Hg13Pb_relaxed.cif,-0.15687141,CaIn3Hg13Pb,8.333333333333334,1.0540925533894598
InvDesFlow-AL-DPO,CaErCoNi_relaxed.cif,-0.0016432591,-7.86988323427039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaErCoNi_relaxed.cif,0.084018335,CaErCoNi,8.0,0.0
InvDesFlow-AL-DPO,Cd5PdAu14_relaxed.cif,0.00012018159,-3.6881206918040167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5PdAu14_relaxed.cif,-0.13645908,Cd5PdAu14,11.95,0.21794494717703367
InvDesFlow-AL-DPO,Cs2H9_relaxed.cif,0.99965155,-3.034101316499857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2H9_relaxed.cif,-0.16925408,Cs2H9,1.6363636363636365,1.1499191491521379
InvDesFlow-AL-DPO,Cd2AgTeO6_relaxed.cif,0.9994074,-0.2567790176736991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2AgTeO6_relaxed.cif,-1.2599496,Cd2AgTeO6,2.8,2.1354156504062622
InvDesFlow-AL-DPO,CdGaRh2_relaxed.cif,-0.00062233955,4.155307090127848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdGaRh2_relaxed.cif,-0.4277136,CdGaRh2,9.0,1.7320508075688772
InvDesFlow-AL-DPO,Cd2H6RuRh2_relaxed.cif,-0.002157569,-0.0324124090064156,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2H6RuRh2_relaxed.cif,-0.1338068,Cd2H6RuRh2,3.6363636363636362,1.0679400113155209
InvDesFlow-AL-DPO,Cs2NaSi2Te7_relaxed.cif,0.99925387,-0.0810335142938685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaSi2Te7_relaxed.cif,-0.7243202,Cs2NaSi2Te7,2.8333333333333335,1.7240134054647667
InvDesFlow-AL-DPO,Cs(SnS2)2_relaxed.cif,0.99818563,-3.3229286055857075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(SnS2)2_relaxed.cif,-0.9429575,Cs(SnS2)2,4.428571428571429,1.7202277969703277
InvDesFlow-AL-DPO,CePrPS_relaxed.cif,-0.0006547794,-8.101756931225925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePrPS_relaxed.cif,-1.9814904,CePrPS,6.0,0.0
InvDesFlow-AL-DPO,CdNi2IrC_relaxed.cif,0.0004881993,-1.8929042391317174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdNi2IrC_relaxed.cif,0.01860027,CdNi2IrC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ce2NdDy5Ho2_relaxed.cif,-0.00052601844,-0.008447460576552,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2NdDy5Ho2_relaxed.cif,0.030674562,Ce2NdDy5Ho2,12.0,0.0
InvDesFlow-AL-DPO,Cs2NaDyCl6_relaxed.cif,0.9994798,-8.328939012764655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaDyCl6_relaxed.cif,-2.5249557,Cs2NaDyCl6,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Cd9Ga2Sn_relaxed.cif,-0.0008635819,-0.0043551058011373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd9Ga2Sn_relaxed.cif,-0.00862132,Cd9Ga2Sn,12.0,0.0
InvDesFlow-AL-DPO,CrAsH5(O3F)2_relaxed.cif,1.0000025,-0.847277594353578,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrAsH5(O3F)2_relaxed.cif,-1.7161689,CrAsH5(O3F)2,1.6666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,Cd4PtAu5_relaxed.cif,-0.00016603619,-0.0187777215628532,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4PtAu5_relaxed.cif,-0.19308211,Cd4PtAu5,12.0,0.0
InvDesFlow-AL-DPO,Ce4GaPI2_relaxed.cif,0.00029132143,2.3620536721882133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4GaPI2_relaxed.cif,-1.122379,Ce4GaPI2,4.5,1.5
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InvDesFlow-AL-DPO,CeCuSnPd_relaxed.cif,-0.00018627569,-1.387716970658984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeCuSnPd_relaxed.cif,-0.6115304,CeCuSnPd,8.0,0.0
InvDesFlow-AL-DPO,CeErInAgHg_relaxed.cif,-0.00042073056,-0.0314504058811764,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeErInAgHg_relaxed.cif,-0.36013812,CeErInAgHg,7.0,2.6076809620810595
InvDesFlow-AL-DPO,CaMg2H4SNO11_relaxed.cif,0.9983102,-1.1175234740965143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMg2H4SNO11_relaxed.cif,-1.9983529,CaMg2H4SNO11,1.75,1.4097872179871684
InvDesFlow-AL-DPO,CaHoMgSn_relaxed.cif,-0.000229612,-1.4590221237288004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoMgSn_relaxed.cif,-0.43805587,CaHoMgSn,8.0,0.0
InvDesFlow-AL-DPO,CdTe10_relaxed.cif,1.0009782,-0.0218122753349665,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdTe10_relaxed.cif,-0.3657537,CdTe10,2.1818181818181817,0.385694607919935
InvDesFlow-AL-DPO,CeInAg_relaxed.cif,-0.00036029518,-0.7130824895782337,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeInAg_relaxed.cif,-0.29284334,CeInAg,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,CaMgSi3Os_relaxed.cif,-0.00043720752,-8.411880029106502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgSi3Os_relaxed.cif,-0.31362814,CaMgSi3Os,8.666666666666666,3.944053188733078
InvDesFlow-AL-DPO,CaDy2Tm_relaxed.cif,-0.0013334304,-9.29634245905456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaDy2Tm_relaxed.cif,0.1469793,CaDy2Tm,12.0,0.0
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InvDesFlow-AL-DPO,CaEr3Fe8_relaxed.cif,-0.00030379742,-1.278251184996231e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaEr3Fe8_relaxed.cif,-0.041677654,CaEr3Fe8,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Cs2KRb5Au2_relaxed.cif,-0.0008861944,-0.015142479856356,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KRb5Au2_relaxed.cif,-0.22899082,Cs2KRb5Au2,2.4,1.8547236990991407
InvDesFlow-AL-DPO,Ce3MgAg3S8_relaxed.cif,0.998844,-0.3179184822663892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3MgAg3S8_relaxed.cif,-1.5753303,Ce3MgAg3S8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,CeBRu3_relaxed.cif,-0.0014800839,-1.84101218111682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeBRu3_relaxed.cif,-0.48365998,CeBRu3,4.8,3.919183588453085
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InvDesFlow-AL-DPO,CaH7_relaxed.cif,0.99935365,-2.7402676815564297,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaH7_relaxed.cif,-0.28881887,CaH7,1.25,0.4330127018922193
InvDesFlow-AL-DPO,Cd2In2Ga3_relaxed.cif,-0.0014279932,-0.3791512448792459,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2In2Ga3_relaxed.cif,-0.053779125,Cd2In2Ga3,7.714285714285714,0.4517539514526256
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InvDesFlow-AL-DPO,CaGe5_relaxed.cif,-0.000524573,-8.197205683602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGe5_relaxed.cif,-0.17511533,CaGe5,4.666666666666667,2.094967514996089
InvDesFlow-AL-DPO,CaAlZn3_relaxed.cif,-0.0012642965,-1.180827889569553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAlZn3_relaxed.cif,-0.2587344,CaAlZn3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ce2Tl_relaxed.cif,-0.00073443353,-0.020769232341338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Tl_relaxed.cif,-0.06190425,Ce2Tl,12.0,0.0
InvDesFlow-AL-DPO,Ce3(CuGe2)2_relaxed.cif,-3.2622367e-05,-1.0850634342981193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3(CuGe2)2_relaxed.cif,-0.6151155,Ce3(CuGe2)2,4.444444444444445,1.7069212773041353
InvDesFlow-AL-DPO,Cs2GaSe3_relaxed.cif,0.99912775,-0.0177595209034938,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2GaSe3_relaxed.cif,-1.2122576,Cs2GaSe3,2.9444444444444446,1.8400550179643549
InvDesFlow-AL-DPO,CdInPdAu_relaxed.cif,0.00011149049,-0.4669949489838236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdInPdAu_relaxed.cif,-0.31065053,CdInPdAu,8.0,0.0
InvDesFlow-AL-DPO,Cs2MnS3_relaxed.cif,1.0019257,-1.1321846977224916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2MnS3_relaxed.cif,-1.2282425,Cs2MnS3,3.0,2.23606797749979
InvDesFlow-AL-DPO,Cd9Sn3Hg4_relaxed.cif,-0.0003315322,-0.2823406819393461,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd9Sn3Hg4_relaxed.cif,-0.028352141,Cd9Sn3Hg4,12.0,0.0
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InvDesFlow-AL-DPO,Ce2IrBr_relaxed.cif,-0.0005116761,-7.432660211064967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2IrBr_relaxed.cif,-1.1652048,Ce2IrBr,4.5,1.5
InvDesFlow-AL-DPO,Ce2TlIn_relaxed.cif,-0.00050426647,-3.568116030632788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2TlIn_relaxed.cif,-0.27891958,Ce2TlIn,12.0,0.0
InvDesFlow-AL-DPO,Cs2Cu2PbBr6_relaxed.cif,0.99935293,-1.2328798641108024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Cu2PbBr6_relaxed.cif,-1.286498,Cs2Cu2PbBr6,2.727272727272727,2.1358800226310417
InvDesFlow-AL-DPO,Cd2Pd3_relaxed.cif,-3.1169504e-05,-3.560149077254085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Pd3_relaxed.cif,-0.35999352,Cd2Pd3,8.866666666666667,1.4079141387961915
InvDesFlow-AL-DPO,Cs2CaSe4O7_relaxed.cif,1.0002025,-0.3514286575855338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CaSe4O7_relaxed.cif,-1.7379074,Cs2CaSe4O7,1.9285714285714286,1.4374722712498647
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InvDesFlow-AL-DPO,Cs2NaSeCl6_relaxed.cif,1.0007632,-0.9645536869423976,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaSeCl6_relaxed.cif,-1.7381254,Cs2NaSeCl6,4.0,4.312771730569565
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InvDesFlow-AL-DPO,CoOsPtRh_relaxed.cif,-0.0010106154,-0.6816614260475465,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoOsPtRh_relaxed.cif,0.010590911,CoOsPtRh,12.0,0.0
InvDesFlow-AL-DPO,CaHgH3WF14_relaxed.cif,1.000915,-0.6635237069308438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHgH3WF14_relaxed.cif,-2.4380176,CaHgH3WF14,1.8,1.4352700094407325
InvDesFlow-AL-DPO,CaAlZnGa_relaxed.cif,-0.00058716536,-0.0315679591548951,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAlZnGa_relaxed.cif,-0.39891374,CaAlZnGa,6.75,3.031088913245535
InvDesFlow-AL-DPO,CoNiMoPt3_relaxed.cif,-0.00042548403,-0.0073435650131155,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoNiMoPt3_relaxed.cif,-0.21458545,CoNiMoPt3,11.5,0.5
InvDesFlow-AL-DPO,Ce2PrNdN4_relaxed.cif,0.00028476492,-9.676417981874868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2PrNdN4_relaxed.cif,-1.641457,Ce2PrNdN4,6.0,0.0
InvDesFlow-AL-DPO,CeErCdIn_relaxed.cif,-0.00077198446,-5.683362521324814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeErCdIn_relaxed.cif,-0.32475978,CeErCdIn,8.0,0.0
InvDesFlow-AL-DPO,CeNi(H4Pd)2_relaxed.cif,0.0021976754,-0.8686182539891114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNi(H4Pd)2_relaxed.cif,-0.3544895,CeNi(H4Pd)2,2.8333333333333335,2.153807997220014
InvDesFlow-AL-DPO,CdAg2Sb(PdAu3)2_relaxed.cif,0.0004817322,-0.4941096739391745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAg2Sb(PdAu3)2_relaxed.cif,-0.093385756,CdAg2Sb(PdAu3)2,9.0,1.4142135623730951
InvDesFlow-AL-DPO,Cd3Bi_relaxed.cif,-0.0035852045,-0.058626805729312,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Bi_relaxed.cif,-0.018736005,Cd3Bi,5.916666666666667,1.3819269959814167
InvDesFlow-AL-DPO,CeHo(AlAg)2_relaxed.cif,0.00025817007,-0.9850071252548832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHo(AlAg)2_relaxed.cif,-0.3732211,CeHo(AlAg)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,Cs2PrAgCl5_relaxed.cif,1.0013216,-1.6510627873588,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2PrAgCl5_relaxed.cif,-2.2177095,Cs2PrAgCl5,3.0,2.260776661041756
InvDesFlow-AL-DPO,Cs2GeAu2_relaxed.cif,-0.00020992383,-0.3720448625793034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2GeAu2_relaxed.cif,-0.26320976,Cs2GeAu2,2.6,0.8
InvDesFlow-AL-DPO,CeMgCd_relaxed.cif,-0.0004902184,-2.3256370002998885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMgCd_relaxed.cif,-0.1375151,CeMgCd,8.0,4.242640687119285
InvDesFlow-AL-DPO,Ce14NdIn_relaxed.cif,-0.0007429719,-3.762965241615376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce14NdIn_relaxed.cif,0.14650229,Ce14NdIn,12.0,0.0
InvDesFlow-AL-DPO,Cs(HgPb2)2_relaxed.cif,-0.0028001443,-6.276215581529765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(HgPb2)2_relaxed.cif,-0.11561577,Cs(HgPb2)2,6.857142857142857,2.231499907401901
InvDesFlow-AL-DPO,CdBPdPt2_relaxed.cif,-0.0009852722,-2.3288639192116274,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdBPdPt2_relaxed.cif,-0.34894884,CdBPdPt2,4.8,3.919183588453085
InvDesFlow-AL-DPO,CaPd3Pt2_relaxed.cif,-0.0016826242,-1.1219419597475244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPd3Pt2_relaxed.cif,-0.44220892,CaPd3Pt2,7.0,1.0
InvDesFlow-AL-DPO,CaH5SeF11_relaxed.cif,1.000475,-1.2325998378604963,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaH5SeF11_relaxed.cif,-2.2689757,CaH5SeF11,1.5555555555555556,1.4229164972072998
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InvDesFlow-AL-DPO,CaYb2CdO_relaxed.cif,-0.0014960244,-7.862565547652432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaYb2CdO_relaxed.cif,-1.589605,CaYb2CdO,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ce3InSn_relaxed.cif,0.00073816255,-5.2710436037911554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3InSn_relaxed.cif,-0.37381053,Ce3InSn,12.0,0.0
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InvDesFlow-AL-DPO,Ce2Ga3Si_relaxed.cif,0.0010201707,-8.39627202711084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Ga3Si_relaxed.cif,-0.61813605,Ce2Ga3Si,9.0,4.242640687119285
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InvDesFlow-AL-DPO,CaLaCdSn_relaxed.cif,-0.0012355,-7.265224458774325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaCdSn_relaxed.cif,-0.6133361,CaLaCdSn,8.0,0.0
InvDesFlow-AL-DPO,CdIn6Sn11_relaxed.cif,0.0013513975,-6.445633850122231e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn6Sn11_relaxed.cif,0.019438967,CdIn6Sn11,12.0,0.0
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InvDesFlow-AL-DPO,CoRe2Ni_relaxed.cif,-0.0024836436,-0.0547214683340653,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoRe2Ni_relaxed.cif,0.100907415,CoRe2Ni,12.0,0.0
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InvDesFlow-AL-DPO,CaEu2TeO6_relaxed.cif,0.5364808,-1.4158127930251348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaEu2TeO6_relaxed.cif,-2.819221,CaEu2TeO6,2.4,1.9595917942265424
InvDesFlow-AL-DPO,CrCu6Ni4Rh_relaxed.cif,-6.723404e-05,-0.0108322387037588,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCu6Ni4Rh_relaxed.cif,-0.01524359,CrCu6Ni4Rh,11.916666666666666,0.2763853991962833
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InvDesFlow-AL-DPO,Ce2HoZn2Cr7_relaxed.cif,0.0003168285,-9.248818600498296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2HoZn2Cr7_relaxed.cif,0.022293106,Ce2HoZn2Cr7,7.5,2.0615528128088303
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InvDesFlow-AL-DPO,Cs2K6RbNa_relaxed.cif,5.0887465e-05,-0.1528720203133959,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2K6RbNa_relaxed.cif,0.0033328533,Cs2K6RbNa,6.8,1.5362291495737217
InvDesFlow-AL-DPO,CoCu2HIr_relaxed.cif,-0.0015933961,-0.3385449258023372,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoCu2HIr_relaxed.cif,0.18375504,CoCu2HIr,4.8,3.919183588453085
InvDesFlow-AL-DPO,Ce2OsI_relaxed.cif,0.0004409477,-5.475923553901006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2OsI_relaxed.cif,-0.7604891,Ce2OsI,4.5,1.5
InvDesFlow-AL-DPO,CeNbFe4_relaxed.cif,0.0002879314,-8.10914059087146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNbFe4_relaxed.cif,-0.05221519,CeNbFe4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,CaLaEu2_relaxed.cif,-0.002068445,-6.958885042477265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaEu2_relaxed.cif,-0.018147841,CaLaEu2,12.0,0.0
InvDesFlow-AL-DPO,CaMg3Cd4_relaxed.cif,-0.0016093366,-0.0127120355783117,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMg3Cd4_relaxed.cif,-0.1904769,CaMg3Cd4,9.0,0.7071067811865476
InvDesFlow-AL-DPO,Cd5Au7_relaxed.cif,-0.00013298541,-4.9284994902433255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5Au7_relaxed.cif,-0.13929239,Cd5Au7,10.5,0.9574271077563381
InvDesFlow-AL-DPO,Ce3As5_relaxed.cif,-0.00078958645,-9.359389439016405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3As5_relaxed.cif,-1.1084362,Ce3As5,5.75,2.8613807855648994
InvDesFlow-AL-DPO,Cd4In13Pb3_relaxed.cif,-0.0008702725,-6.482813855935066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4In13Pb3_relaxed.cif,-0.043959066,Cd4In13Pb3,10.65,1.2757350822173072
InvDesFlow-AL-DPO,CaMgSc2C_relaxed.cif,-0.00057644397,-1.0714939995590964e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgSc2C_relaxed.cif,-0.15786523,CaMgSc2C,4.4,3.8781438859330635
InvDesFlow-AL-DPO,CdInHg18_relaxed.cif,-0.0011660233,-0.0959967858686101,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdInHg18_relaxed.cif,0.028288975,CdInHg18,6.9,1.7860571099491753
InvDesFlow-AL-DPO,CePrCuPd_relaxed.cif,-0.0013233982,-0.4305515197081874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePrCuPd_relaxed.cif,-0.45967278,CePrCuPd,7.75,0.82915619758885
InvDesFlow-AL-DPO,CaH17ClO_relaxed.cif,0.9993237,-1.2745294011149606,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaH17ClO_relaxed.cif,-0.47225413,CaH17ClO,1.6,2.177154105707724
InvDesFlow-AL-DPO,CaSm(GeAu)2_relaxed.cif,0.00037861615,-4.3396628449591154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSm(GeAu)2_relaxed.cif,-0.75615287,CaSm(GeAu)2,5.0,2.8284271247461903
InvDesFlow-AL-DPO,Ca6Tl2Ga_relaxed.cif,-0.0017439984,-3.8207209604664246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca6Tl2Ga_relaxed.cif,-0.3455274,Ca6Tl2Ga,7.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,CePrZn2_relaxed.cif,-0.0013138577,-0.2619071501528905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePrZn2_relaxed.cif,-0.27491263,CePrZn2,8.0,0.0
InvDesFlow-AL-DPO,CePr(Mg2Cd)2_relaxed.cif,-0.0006117523,-0.1427739006730655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePr(Mg2Cd)2_relaxed.cif,-0.17606494,CePr(Mg2Cd)2,11.5,0.8660254037844386
InvDesFlow-AL-DPO,CeCoRuRh_relaxed.cif,-0.0012054965,-2.4768028543935032,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeCoRuRh_relaxed.cif,-0.34661448,CeCoRuRh,8.75,2.8613807855648994
InvDesFlow-AL-DPO,Ce2CdPd2_relaxed.cif,0.00013658404,-6.616626581239493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2CdPd2_relaxed.cif,-0.61435974,Ce2CdPd2,5.6,1.8547236990991407
InvDesFlow-AL-DPO,Cd7(AgAu2)3_relaxed.cif,0.0003718175,-7.43183572109469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7(AgAu2)3_relaxed.cif,-0.108880624,Cd7(AgAu2)3,12.0,0.0
InvDesFlow-AL-DPO,CaLaNdSm_relaxed.cif,-0.0009186566,-0.0105231648880305,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaNdSm_relaxed.cif,0.044880837,CaLaNdSm,12.0,0.0
InvDesFlow-AL-DPO,Ce6Ge2As3Se_relaxed.cif,-0.000579346,-8.075407517538266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce6Ge2As3Se_relaxed.cif,-1.3279039,Ce6Ge2As3Se,6.0,0.0
InvDesFlow-AL-DPO,Cd5AgAu4_relaxed.cif,-0.00024273619,-5.44293930416588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5AgAu4_relaxed.cif,-0.13846129,Cd5AgAu4,10.0,1.7888543819998317
InvDesFlow-AL-DPO,CaTm(MgAg)2_relaxed.cif,-0.00080771744,-0.9516273203031924,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTm(MgAg)2_relaxed.cif,-0.23430164,CaTm(MgAg)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,Ce2Ga3PdPt4_relaxed.cif,-0.0010745823,-0.0410195459856041,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Ga3PdPt4_relaxed.cif,-0.9198351,Ce2Ga3PdPt4,5.2,2.6381811916545836
InvDesFlow-AL-DPO,Cs2Mo2O7_relaxed.cif,0.99872506,-0.9097932002854814,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Mo2O7_relaxed.cif,-2.1758904,Cs2Mo2O7,2.0,1.2060453783110545
InvDesFlow-AL-DPO,Ce3I8_relaxed.cif,0.999365,-0.0176141597658193,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3I8_relaxed.cif,-1.1355377,Ce3I8,3.6363636363636362,1.919882916540261
InvDesFlow-AL-DPO,CaAl3Co2_relaxed.cif,0.00068823993,-0.8725743585889468,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAl3Co2_relaxed.cif,-0.46828318,CaAl3Co2,7.0,5.0
InvDesFlow-AL-DPO,CeMg2InHg2_relaxed.cif,-0.0016055331,-4.884616931073752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMg2InHg2_relaxed.cif,-0.30333173,CeMg2InHg2,7.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Ce3AlSn2Hg3_relaxed.cif,-0.00033158436,-4.0635117293699086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3AlSn2Hg3_relaxed.cif,-0.46364623,Ce3AlSn2Hg3,6.0,2.160246899469287
InvDesFlow-AL-DPO,CaZrPd2_relaxed.cif,-0.00055997074,-0.9132596276740752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZrPd2_relaxed.cif,-0.71491873,CaZrPd2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Cs2CdI3_relaxed.cif,0.99684215,-0.2685569169393115,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CdI3_relaxed.cif,-1.3808668,Cs2CdI3,2.5,1.9790570145063195
InvDesFlow-AL-DPO,Cs(SrAu)2_relaxed.cif,-0.00071338937,-0.7605697471591817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(SrAu)2_relaxed.cif,-0.6257945,Cs(SrAu)2,5.6,0.7999999999999999
InvDesFlow-AL-DPO,CaFe3BAu_relaxed.cif,-1.8566847e-05,-1.4232058990227653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaFe3BAu_relaxed.cif,-0.21928835,CaFe3BAu,5.0,4.358898943540674
InvDesFlow-AL-DPO,Ce3(ZnPd2)2_relaxed.cif,-0.0006508082,-0.0097897444850592,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3(ZnPd2)2_relaxed.cif,-0.6953865,Ce3(ZnPd2)2,4.777777777777778,1.547598697464902
InvDesFlow-AL-DPO,Cd5InAgBr13_relaxed.cif,0.99792767,-0.8021352441226819,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5InAgBr13_relaxed.cif,-1.0886385,Cd5InAgBr13,2.6,0.9165151389911679
InvDesFlow-AL-DPO,CeNiBRh_relaxed.cif,-0.0018754229,-1.0717783599149322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNiBRh_relaxed.cif,-0.5928679,CeNiBRh,4.5,1.5
InvDesFlow-AL-DPO,CaCdGa_relaxed.cif,-0.0005691424,-1.8670224220491207,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCdGa_relaxed.cif,-0.44876674,CaCdGa,6.0,4.242640687119285
InvDesFlow-AL-DPO,Cs2CdSiAu6_relaxed.cif,0.000106241554,-7.197971793659729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CdSiAu6_relaxed.cif,-0.2947055,Cs2CdSiAu6,4.4,4.715930449020639
InvDesFlow-AL-DPO,CeTmAg_relaxed.cif,-4.3090433e-05,-0.4562955982504607,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTmAg_relaxed.cif,-0.13990876,CeTmAg,8.0,3.265986323710904
InvDesFlow-AL-DPO,Cd3Hg12Pb_relaxed.cif,-0.0013674572,-0.0027585668828597,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Hg12Pb_relaxed.cif,-0.06562149,Cd3Hg12Pb,6.375,0.8569568250501305
InvDesFlow-AL-DPO,Cs2ErTiO4_relaxed.cif,0.99882257,-0.1959086147916192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2ErTiO4_relaxed.cif,-3.0098844,Cs2ErTiO4,2.75,2.0463381929681126
InvDesFlow-AL-DPO,CeDyAs2_relaxed.cif,-0.0017626472,-9.392134234318333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeDyAs2_relaxed.cif,-1.4892213,CeDyAs2,6.0,0.0
InvDesFlow-AL-DPO,Ca8ZnCd2_relaxed.cif,-0.0022467598,-1.1696382311388304e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca8ZnCd2_relaxed.cif,-0.19959977,Ca8ZnCd2,4.0,2.256304299271065
InvDesFlow-AL-DPO,CaMg2Zn2Ga3_relaxed.cif,-0.0015963987,-6.887456807491393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMg2Zn2Ga3_relaxed.cif,-0.304175,CaMg2Zn2Ga3,6.5,3.2015621187164243
InvDesFlow-AL-DPO,CeLuTlSn_relaxed.cif,0.0002554357,-4.1895127789619866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeLuTlSn_relaxed.cif,-0.43055728,CeLuTlSn,12.0,0.0
InvDesFlow-AL-DPO,CaMg3_relaxed.cif,-0.00059199333,-1.506946469672923e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMg3_relaxed.cif,-0.032481104,CaMg3,12.0,0.0
InvDesFlow-AL-DPO,Cs2Rb2TlS2_relaxed.cif,0.99726427,-0.2931931313473834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Rb2TlS2_relaxed.cif,-1.0261388,Cs2Rb2TlS2,2.5714285714285716,1.498298354528788
InvDesFlow-AL-DPO,Cs2KCeF6_relaxed.cif,0.9992657,-0.6837557879662084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KCeF6_relaxed.cif,-3.565077,Cs2KCeF6,2.8,2.227105745132009
InvDesFlow-AL-DPO,CaHg(AsBr4)2_relaxed.cif,0.9984547,-0.3097114247207753,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHg(AsBr4)2_relaxed.cif,-1.1253973,CaHg(AsBr4)2,1.6666666666666667,0.7453559924999298
InvDesFlow-AL-DPO,CaGeRuO5_relaxed.cif,0.0036714077,-1.0190538755477103,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGeRuO5_relaxed.cif,-2.1343238,CaGeRuO5,2.375,1.8666480653835098
InvDesFlow-AL-DPO,CeErHg6_relaxed.cif,-0.0020114854,-0.3308921918286606,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeErHg6_relaxed.cif,-0.34453428,CeErHg6,11.25,0.9682458365518543
InvDesFlow-AL-DPO,Cs2Au3Cl4_relaxed.cif,0.0025071055,-0.3028322565798197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Au3Cl4_relaxed.cif,-1.2371566,Cs2Au3Cl4,2.6666666666666665,2.4037008503093262
InvDesFlow-AL-DPO,CaZn2Ga5Sn_relaxed.cif,-4.5713037e-05,-0.0810571712442813,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZn2Ga5Sn_relaxed.cif,-0.25013304,CaZn2Ga5Sn,5.444444444444445,2.543449587168799
InvDesFlow-AL-DPO,CrPt4Rh_relaxed.cif,-0.00091268495,-7.44031565019339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrPt4Rh_relaxed.cif,-0.18164629,CrPt4Rh,12.0,0.0
InvDesFlow-AL-DPO,Ce2CoSiH_relaxed.cif,-0.00032871217,-3.907933546232565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2CoSiH_relaxed.cif,-0.58246,Ce2CoSiH,2.2,1.469693845669907
InvDesFlow-AL-DPO,Cs2LaYO4_relaxed.cif,1.0002145,-1.5023249648950525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LaYO4_relaxed.cif,-3.0089767,Cs2LaYO4,4.5,1.5
InvDesFlow-AL-DPO,CrFeReIr_relaxed.cif,-0.0014868192,-1.9482293181131365,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrFeReIr_relaxed.cif,-0.1442248,CrFeReIr,6.75,4.493050188902857
InvDesFlow-AL-DPO,CaPrGaHg_relaxed.cif,-0.0011953712,-4.0736751089643614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPrGaHg_relaxed.cif,-0.54475516,CaPrGaHg,8.0,0.0
InvDesFlow-AL-DPO,Cs2CoHg4Cl13_relaxed.cif,1.0009832,-0.0504086330616469,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CoHg4Cl13_relaxed.cif,-1.2595127,Cs2CoHg4Cl13,1.85,1.3143439428094914
InvDesFlow-AL-DPO,CdH9Pd5_relaxed.cif,-0.0007989332,-2.886602518771205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdH9Pd5_relaxed.cif,-0.14457361,CdH9Pd5,3.2666666666666666,1.2364824660660938
InvDesFlow-AL-DPO,CeHoZnAu_relaxed.cif,-0.0007462129,-0.2816660460711498,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHoZnAu_relaxed.cif,-0.51353,CeHoZnAu,8.0,0.0
InvDesFlow-AL-DPO,CeHoAlTl_relaxed.cif,-0.00018538535,-0.3641913087376923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHoAlTl_relaxed.cif,-0.28942242,CeHoAlTl,8.0,0.0
InvDesFlow-AL-DPO,Cd2GaPb_relaxed.cif,0.00059676915,-0.3006530245134107,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2GaPb_relaxed.cif,0.0036007762,Cd2GaPb,9.5,1.8027756377319946
InvDesFlow-AL-DPO,CaNi_relaxed.cif,-0.0017285086,-7.543127353688072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNi_relaxed.cif,-0.13729912,CaNi,4.5,2.5
InvDesFlow-AL-DPO,CeAl4OsPd2_relaxed.cif,4.3332577e-05,-6.821384427596325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeAl4OsPd2_relaxed.cif,-0.72841775,CeAl4OsPd2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,CrCo2_relaxed.cif,-0.0022077374,-8.603232622677686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCo2_relaxed.cif,0.056843758,CrCo2,12.0,0.0
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InvDesFlow-AL-DPO,CaAlZnRh_relaxed.cif,-0.0009278655,-0.0256738723485396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAlZnRh_relaxed.cif,-0.5991761,CaAlZnRh,5.0,1.7320508075688772
InvDesFlow-AL-DPO,CrRe2Os_relaxed.cif,-0.0027421787,-5.602940833135238e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrRe2Os_relaxed.cif,-0.0034252852,CrRe2Os,12.0,0.0
InvDesFlow-AL-DPO,Ce3InBi2PbAu3_relaxed.cif,-0.00039347634,-0.061520282501061,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3InBi2PbAu3_relaxed.cif,-0.56826776,Ce3InBi2PbAu3,5.7,2.1
InvDesFlow-AL-DPO,CeScGa2_relaxed.cif,-0.0007648729,-1.089834622708113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeScGa2_relaxed.cif,-0.5702391,CeScGa2,8.0,0.0
InvDesFlow-AL-DPO,Cs2NaPbI6_relaxed.cif,0.0057908073,-1.1317684356365698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaPbI6_relaxed.cif,-1.2401123,Cs2NaPbI6,3.0,1.5491933384829668
InvDesFlow-AL-DPO,Cs2NaLiHgBr6_relaxed.cif,0.9993119,-0.5518893850000987,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaLiHgBr6_relaxed.cif,-1.6663669,Cs2NaLiHgBr6,2.727272727272727,1.7104443383842527
InvDesFlow-AL-DPO,Cd7In3Hg2_relaxed.cif,-0.0023220517,-0.1077429949776873,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7In3Hg2_relaxed.cif,-0.026220515,Cd7In3Hg2,9.166666666666666,1.51840559652405
InvDesFlow-AL-DPO,CrGaCoNiH_relaxed.cif,-0.0017255358,-1.4074222961754656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrGaCoNiH_relaxed.cif,-0.15599875,CrGaCoNiH,4.8,3.919183588453085
InvDesFlow-AL-DPO,CaEr2Tm(GaRh)2_relaxed.cif,-0.0013785362,-0.9408608281519922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaEr2Tm(GaRh)2_relaxed.cif,-0.6971978,CaEr2Tm(GaRh)2,7.875,0.33071891388307384
InvDesFlow-AL-DPO,CaHoTmZrN4_relaxed.cif,1.0011276,6.199290241467384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoTmZrN4_relaxed.cif,-1.7995462,CaHoTmZrN4,6.0,0.0
InvDesFlow-AL-DPO,CeErSeS_relaxed.cif,-0.0017944314,-0.0492327815091785,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeErSeS_relaxed.cif,-2.1329148,CeErSeS,6.0,0.0
InvDesFlow-AL-DPO,CdHg(PtAu3)2_relaxed.cif,0.0006345473,-0.0039229587985425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdHg(PtAu3)2_relaxed.cif,-0.06313689,CdHg(PtAu3)2,11.8,0.4
InvDesFlow-AL-DPO,Ce2Ga6Au_relaxed.cif,0.00031346083,-7.413744231671537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Ga6Au_relaxed.cif,-0.57009625,Ce2Ga6Au,6.666666666666667,2.8674417556808756
InvDesFlow-AL-DPO,Cd2Ga7SnAu6_relaxed.cif,0.0010892898,-0.1961513215286223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Ga7SnAu6_relaxed.cif,-0.1705331,Cd2Ga7SnAu6,4.5,0.8660254037844386
InvDesFlow-AL-DPO,Ca8Ga3_relaxed.cif,-0.0021845587,-7.656721659305411e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca8Ga3_relaxed.cif,-0.27024496,Ca8Ga3,4.0,2.256304299271065
InvDesFlow-AL-DPO,CaCdAg_relaxed.cif,-0.0014829114,2.97389612746252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCdAg_relaxed.cif,-0.34477437,CaCdAg,8.0,2.943920288775949
InvDesFlow-AL-DPO,Cd9In3CuAg_relaxed.cif,-0.003522545,-0.1197096964509763,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd9In3CuAg_relaxed.cif,-0.016888514,Cd9In3CuAg,5.857142857142857,2.1992577597629506
InvDesFlow-AL-DPO,CeTi2SnGeO9_relaxed.cif,1.0011958,-0.990493461029929,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTi2SnGeO9_relaxed.cif,-2.8931944,CeTi2SnGeO9,2.2142857142857144,1.0809104250301111
InvDesFlow-AL-DPO,CaMnH3_relaxed.cif,-0.0015102029,-3.055559770646915e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMnH3_relaxed.cif,-0.40796405,CaMnH3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Cd3Ag3HgAu3_relaxed.cif,0.00053709745,-0.0092879095067844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Ag3HgAu3_relaxed.cif,-0.047466055,Cd3Ag3HgAu3,11.8,0.39999999999999997
InvDesFlow-AL-DPO,CaInGaCu_relaxed.cif,-0.001423575,-8.169917778353618e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaInGaCu_relaxed.cif,-0.33789134,CaInGaCu,5.5,2.8722813232690143
InvDesFlow-AL-DPO,CoNi3_relaxed.cif,8.2306564e-05,-1.0258812380980577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoNi3_relaxed.cif,0.01619555,CoNi3,12.0,0.0
InvDesFlow-AL-DPO,CeMg(AlPd2)2_relaxed.cif,0.00013851747,-1.1283852079443097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMg(AlPd2)2_relaxed.cif,-0.8407304,CeMg(AlPd2)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,CaNd(DyCd2)2_relaxed.cif,-9.891763e-05,-6.322737161952425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNd(DyCd2)2_relaxed.cif,-0.337629,CaNd(DyCd2)2,8.0,0.0
InvDesFlow-AL-DPO,Cd3Cu2Ag2Cl13_relaxed.cif,1.0009621,-0.8470830465435725,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Cu2Ag2Cl13_relaxed.cif,-1.0636538,Cd3Cu2Ag2Cl13,2.8,1.6
InvDesFlow-AL-DPO,CaAl5Ir3_relaxed.cif,-0.00040191412,-0.0209606004979149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAl5Ir3_relaxed.cif,-0.8201884,CaAl5Ir3,6.444444444444445,1.4229164972072998
InvDesFlow-AL-DPO,Cd11Ga5_relaxed.cif,-0.00078644603,-3.894368539907868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd11Ga5_relaxed.cif,-0.007278472,Cd11Ga5,12.0,0.0
InvDesFlow-AL-DPO,Cs(RbHg2)2_relaxed.cif,-0.0017739832,-8.414065731843404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(RbHg2)2_relaxed.cif,-0.30478925,Cs(RbHg2)2,5.142857142857143,3.0904725218262765
InvDesFlow-AL-DPO,Cd2SnHgPb2_relaxed.cif,-0.00039542466,-0.0657657287454027,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2SnHgPb2_relaxed.cif,-0.053782523,Cd2SnHgPb2,9.5,2.565800719723442
InvDesFlow-AL-DPO,Ce2AgRuPt_relaxed.cif,-0.00057558715,-9.037003380435521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2AgRuPt_relaxed.cif,-0.5976731,Ce2AgRuPt,5.0,1.6733200530681511
InvDesFlow-AL-DPO,CeInHg_relaxed.cif,-0.0014986172,-1.4098252749579376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeInHg_relaxed.cif,-0.3707267,CeInHg,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Cs2(CdHg)3_relaxed.cif,-0.0013997331,-0.006583907751503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2(CdHg)3_relaxed.cif,-0.18249503,Cs2(CdHg)3,6.0,1.7320508075688772
InvDesFlow-AL-DPO,CaSm(BiO4)2_relaxed.cif,0.99984777,-0.0466974007383585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSm(BiO4)2_relaxed.cif,-2.1679163,CaSm(BiO4)2,2.6666666666666665,1.7950549357115015
InvDesFlow-AL-DPO,CeErSi2Ru5_relaxed.cif,-0.0014571398,-1.2473609832339212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeErSi2Ru5_relaxed.cif,-0.59311306,CeErSi2Ru5,6.666666666666667,5.395471352079548
InvDesFlow-AL-DPO,Ce2In3Ga3Hg2_relaxed.cif,-0.0011472628,-0.0930851776539061,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2In3Ga3Hg2_relaxed.cif,-0.3897531,Ce2In3Ga3Hg2,5.5,3.9560080889704965
InvDesFlow-AL-DPO,Cs2Mn(TlI3)2_relaxed.cif,1.0000204,-0.1982025244303801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Mn(TlI3)2_relaxed.cif,-1.0168864,Cs2Mn(TlI3)2,2.3636363636363638,1.5534552264213692
InvDesFlow-AL-DPO,CeSc(NiP)2_relaxed.cif,-0.000817053,-1.0526077433864048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSc(NiP)2_relaxed.cif,-1.2079148,CeSc(NiP)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Cd3InHg6Pd_relaxed.cif,-0.00061775,-0.2826163223151222,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3InHg6Pd_relaxed.cif,-0.07216749,Cd3InHg6Pd,4.2727272727272725,1.8630819574471997
InvDesFlow-AL-DPO,CdPb15_relaxed.cif,-0.0027310029,-3.88869995351464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdPb15_relaxed.cif,-0.037580818,CdPb15,12.0,0.0
InvDesFlow-AL-DPO,Ce2CoNi2_relaxed.cif,-0.001373861,-8.755328417850367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2CoNi2_relaxed.cif,-0.34426075,Ce2CoNi2,3.2,1.9390719429665317
InvDesFlow-AL-DPO,CaSmGaSi_relaxed.cif,-0.00031594187,-0.0408608879511137,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSmGaSi_relaxed.cif,-0.6175436,CaSmGaSi,4.5,2.5
InvDesFlow-AL-DPO,CaHS2_relaxed.cif,0.99864507,-3.9827018409887134,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHS2_relaxed.cif,-1.2264683,CaHS2,3.0,2.0
InvDesFlow-AL-DPO,CaAgSnSe3_relaxed.cif,1.000533,-0.5189182471349117,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAgSnSe3_relaxed.cif,-0.8697002,CaAgSnSe3,4.666666666666667,2.0548046676563256
InvDesFlow-AL-DPO,Cd3SnPt_relaxed.cif,-0.0005695857,-0.9694724817936532,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3SnPt_relaxed.cif,-0.2626155,Cd3SnPt,5.8,2.6758176320519307
InvDesFlow-AL-DPO,CaTm2Ru_relaxed.cif,-0.002042815,-2.337880129774107,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTm2Ru_relaxed.cif,-0.30940682,CaTm2Ru,5.0,1.7320508075688772
InvDesFlow-AL-DPO,CeSbPd2_relaxed.cif,-0.00097150356,-8.35630888306815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSbPd2_relaxed.cif,-0.8936975,CeSbPd2,7.0,0.7071067811865476
InvDesFlow-AL-DPO,CeSmDyYTl4_relaxed.cif,-0.0008619353,-7.177160704985189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSmDyYTl4_relaxed.cif,-0.3175512,CeSmDyYTl4,8.0,0.0
InvDesFlow-AL-DPO,Cd2Ag4HgF11_relaxed.cif,0.9994167,-0.377336037790264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Ag4HgF11_relaxed.cif,-1.7476144,Cd2Ag4HgF11,3.5555555555555554,1.2120791238484128
InvDesFlow-AL-DPO,Cd3CuH8_relaxed.cif,0.99681425,-0.0727551560064633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3CuH8_relaxed.cif,0.086984545,Cd3CuH8,2.25,1.3616778865306827
InvDesFlow-AL-DPO,Cd6GaHg3_relaxed.cif,-0.00097359344,-0.007819653520026,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd6GaHg3_relaxed.cif,-0.04367484,Cd6GaHg3,6.9,1.3
InvDesFlow-AL-DPO,CaY2HoTlHg3_relaxed.cif,-0.0017450377,-4.4968273671416164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaY2HoTlHg3_relaxed.cif,-0.4791752,CaY2HoTlHg3,8.0,0.0
InvDesFlow-AL-DPO,CeDy3YZrP6_relaxed.cif,-0.0016825944,4.173119395861774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeDy3YZrP6_relaxed.cif,-1.5668111,CeDy3YZrP6,6.0,0.0
InvDesFlow-AL-DPO,CeTm3TlBi3_relaxed.cif,-0.001048103,-0.1813064129787444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTm3TlBi3_relaxed.cif,-0.56743336,CeTm3TlBi3,9.875,0.33071891388307384
InvDesFlow-AL-DPO,Cs11RbHg8_relaxed.cif,-0.001981929,-0.3231840202882104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs11RbHg8_relaxed.cif,-0.27664208,Cs11RbHg8,3.15,1.49248115565993
InvDesFlow-AL-DPO,Ce2AlAu6_relaxed.cif,0.00043568015,-5.5615267679830544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2AlAu6_relaxed.cif,-0.64827746,Ce2AlAu6,4.0,4.546060565661952
InvDesFlow-AL-DPO,Ca6ZnAgPdPb_relaxed.cif,-0.0023277178,-0.2404199659947177,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca6ZnAgPdPb_relaxed.cif,-0.43153778,Ca6ZnAgPdPb,3.8,2.08806130178211
InvDesFlow-AL-DPO,Cd3(Hg2Pb3)2_relaxed.cif,-0.001708068,-3.6901802707944464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3(Hg2Pb3)2_relaxed.cif,-0.046417475,Cd3(Hg2Pb3)2,9.153846153846153,2.2819072267986655
InvDesFlow-AL-DPO,CrOsPt_relaxed.cif,-0.0017543435,-1.7358273665809272,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrOsPt_relaxed.cif,-0.08631049,CrOsPt,8.0,4.242640687119285
InvDesFlow-AL-DPO,Co(Ir2Rh)2_relaxed.cif,-0.0015444346,-0.0288409313243913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co(Ir2Rh)2_relaxed.cif,-0.026845485,Co(Ir2Rh)2,12.0,0.0
InvDesFlow-AL-DPO,Ce3Nd3GeTe3As2_relaxed.cif,0.0004761666,-6.343538163153984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Nd3GeTe3As2_relaxed.cif,-1.4738047,Ce3Nd3GeTe3As2,6.0,0.0
InvDesFlow-AL-DPO,Cs(LiPb)2_relaxed.cif,0.05919564,-9.812613294253472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(LiPb)2_relaxed.cif,-0.2775683,Cs(LiPb)2,7.2,5.418486873657627
InvDesFlow-AL-DPO,Cd7AgPdAu11_relaxed.cif,-0.0001367107,-3.59226863316148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7AgPdAu11_relaxed.cif,-0.13385826,Cd7AgPdAu11,8.8,1.3266499161421599
InvDesFlow-AL-DPO,Cr5Fe(Si2W3)2_relaxed.cif,0.0005393252,-0.0773887922133965,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr5Fe(Si2W3)2_relaxed.cif,-0.22083944,Cr5Fe(Si2W3)2,8.3125,1.4017288432503627
InvDesFlow-AL-DPO,Cs2NaMnAs2_relaxed.cif,0.001788836,-0.1120755694383684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaMnAs2_relaxed.cif,-0.35338706,Cs2NaMnAs2,4.333333333333333,2.0548046676563256
InvDesFlow-AL-DPO,CaCuN_relaxed.cif,-0.0004592128,-1.518299447575709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCuN_relaxed.cif,-0.6013593,CaCuN,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,Ce2Dy3Ho3Tm4_relaxed.cif,-0.0005865842,-0.3263660419013129,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Dy3Ho3Tm4_relaxed.cif,0.024406284,Ce2Dy3Ho3Tm4,12.0,0.0
InvDesFlow-AL-DPO,Ce6MgSe13_relaxed.cif,0.99862015,-0.2391785515272042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce6MgSe13_relaxed.cif,-1.8820094,Ce6MgSe13,4.1,1.8681541692269403
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InvDesFlow-AL-DPO,CaTb2HoSe4_relaxed.cif,-0.0016389601,-0.2851778061021464,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTb2HoSe4_relaxed.cif,-2.0586965,CaTb2HoSe4,6.0,0.0
InvDesFlow-AL-DPO,CaTb3Tl4_relaxed.cif,-0.001046434,-8.526487049410508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTb3Tl4_relaxed.cif,-0.35862952,CaTb3Tl4,8.0,0.0
InvDesFlow-AL-DPO,Cr3ReNi2_relaxed.cif,0.0017745569,-0.0901175989514536,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr3ReNi2_relaxed.cif,-0.028934225,Cr3ReNi2,10.666666666666666,1.3743685418725535
InvDesFlow-AL-DPO,CeAgPdAu_relaxed.cif,-0.0004440248,-0.0361715304533933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeAgPdAu_relaxed.cif,-0.5683615,CeAgPdAu,9.0,1.5811388300841898
InvDesFlow-AL-DPO,CdInHg2(Bi3Pb)2_relaxed.cif,-0.0008222647,-0.240797411362541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdInHg2(Bi3Pb)2_relaxed.cif,-0.032261103,CdInHg2(Bi3Pb)2,7.0,2.23606797749979
InvDesFlow-AL-DPO,Cs2InAg2_relaxed.cif,0.00054198876,-8.578407231984114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2InAg2_relaxed.cif,-0.06658776,Cs2InAg2,4.8,1.8330302779823358
InvDesFlow-AL-DPO,Cd3In5Sn2Hg_relaxed.cif,0.00038944185,-0.1787199217413847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3In5Sn2Hg_relaxed.cif,-0.037072465,Cd3In5Sn2Hg,6.7272727272727275,0.8624393618641034
InvDesFlow-AL-DPO,Cd(GaAu3)3_relaxed.cif,0.0004435368,-0.4237986851805203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd(GaAu3)3_relaxed.cif,-0.0985263,Cd(GaAu3)3,6.461538461538462,2.4373814642699783
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InvDesFlow-AL-DPO,Cs2Mo(OF2)2_relaxed.cif,1.0010206,-1.2826570467600489,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Mo(OF2)2_relaxed.cif,-2.7177458,Cs2Mo(OF2)2,4.0,4.546060565661952
InvDesFlow-AL-DPO,CaYb5Sn4_relaxed.cif,0.0014211088,-0.5605849091758437,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaYb5Sn4_relaxed.cif,-0.698519,CaYb5Sn4,6.4,1.3564659966250536
InvDesFlow-AL-DPO,CeMg2Sn2Hg_relaxed.cif,-0.0016114041,-0.0257739487401685,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMg2Sn2Hg_relaxed.cif,-0.37242252,CeMg2Sn2Hg,9.166666666666666,1.0671873729054748
InvDesFlow-AL-DPO,Cd3HPt4_relaxed.cif,-0.0016824529,-15.094791941047928,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3HPt4_relaxed.cif,-0.25960332,Cd3HPt4,7.125,4.675401052316261
InvDesFlow-AL-DPO,CaSm2ScZnIn3_relaxed.cif,-0.0013706647,-3.618716030864781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSm2ScZnIn3_relaxed.cif,-0.42664438,CaSm2ScZnIn3,8.0,0.0
InvDesFlow-AL-DPO,CdHgS2_relaxed.cif,0.998981,-0.0806143407532816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdHgS2_relaxed.cif,-0.6657578,CdHgS2,4.0,0.0
InvDesFlow-AL-DPO,CeI2_relaxed.cif,5.010888e-05,-0.0165813376320342,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeI2_relaxed.cif,-1.4191275,CeI2,4.0,1.5275252316519468
InvDesFlow-AL-DPO,CrF4_relaxed.cif,1.002691,-2.210902590383373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrF4_relaxed.cif,-2.6644318,CrF4,2.4,1.8547236990991407
InvDesFlow-AL-DPO,CeZnCd6Au_relaxed.cif,-0.0011997819,-0.0119459731361969,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeZnCd6Au_relaxed.cif,-0.21823145,CeZnCd6Au,6.888888888888889,1.5947444549341472
InvDesFlow-AL-DPO,CeSmSn4_relaxed.cif,0.00039660186,-0.248125004679362,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSmSn4_relaxed.cif,-0.5250964,CeSmSn4,10.0,2.0
InvDesFlow-AL-DPO,Cs2NaTaS4_relaxed.cif,0.9986061,-0.299803755552202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaTaS4_relaxed.cif,-1.5043949,Cs2NaTaS4,3.0,2.345207879911715
InvDesFlow-AL-DPO,Cs2Er2HfS6_relaxed.cif,0.99800885,-1.0805446278728877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Er2HfS6_relaxed.cif,-2.0826294,Cs2Er2HfS6,4.363636363636363,1.4937887931959075
InvDesFlow-AL-DPO,CaLa2SmIr_relaxed.cif,-0.0007852018,3.5462925994476446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa2SmIr_relaxed.cif,-0.38386643,CaLa2SmIr,4.8,3.919183588453085
InvDesFlow-AL-DPO,CeNbC2_relaxed.cif,2.8505921e-05,-1.4914916584501896e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNbC2_relaxed.cif,-0.36764628,CeNbC2,4.25,1.920286436967152
InvDesFlow-AL-DPO,CeZnCdGa_relaxed.cif,-0.00043426082,-1.253638956217625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeZnCdGa_relaxed.cif,-0.3174459,CeZnCdGa,8.0,0.0
InvDesFlow-AL-DPO,CdAg2F4_relaxed.cif,0.9947865,-0.2166401489142993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAg2F4_relaxed.cif,-1.7613678,CdAg2F4,4.285714285714286,1.1605769149479943
InvDesFlow-AL-DPO,Cd5Ag3Pb4_relaxed.cif,-0.0009668134,-0.0108901991436898,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5Ag3Pb4_relaxed.cif,-0.013928592,Cd5Ag3Pb4,6.25,1.2332207155790618
InvDesFlow-AL-DPO,CdSn(HgI4)2_relaxed.cif,0.998629,-0.0764349273030125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdSn(HgI4)2_relaxed.cif,-0.48829117,CdSn(HgI4)2,2.1666666666666665,1.0671873729054748
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InvDesFlow-AL-DPO,CdInHg10_relaxed.cif,-0.0020778254,-0.1893816239328962,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdInHg10_relaxed.cif,0.00029161572,CdInHg10,7.5,0.7637626158259734
InvDesFlow-AL-DPO,Cs16Tl3Au_relaxed.cif,-0.0018541887,-0.142449064051732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs16Tl3Au_relaxed.cif,-0.08547444,Cs16Tl3Au,3.2,2.4
InvDesFlow-AL-DPO,CaSnHg_relaxed.cif,-0.0020867847,-0.1912794817212631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSnHg_relaxed.cif,-0.51953477,CaSnHg,5.666666666666667,1.247219128924647
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InvDesFlow-AL-DPO,Co(PdPt2)3_relaxed.cif,-0.00019942224,-8.361873346260855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co(PdPt2)3_relaxed.cif,-0.06908601,Co(PdPt2)3,12.0,0.0
InvDesFlow-AL-DPO,CeTmGePt_relaxed.cif,-0.00011718646,-0.0700068031797776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTmGePt_relaxed.cif,-1.077073,CeTmGePt,7.5,0.8660254037844386
InvDesFlow-AL-DPO,Co3Re_relaxed.cif,-0.0017949641,-8.436108168095305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co3Re_relaxed.cif,0.07371208,Co3Re,12.0,0.0
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InvDesFlow-AL-DPO,Cr2Fe2N_relaxed.cif,0.0005888939,-1.31703457482092e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr2Fe2N_relaxed.cif,-0.18425232,Cr2Fe2N,2.4,1.8547236990991407
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InvDesFlow-AL-DPO,CdAgSnHg_relaxed.cif,-0.00011692196,-1.1784886383320106,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAgSnHg_relaxed.cif,0.043830276,CdAgSnHg,8.0,0.0
InvDesFlow-AL-DPO,CeNdSmDy_relaxed.cif,-0.00049452484,-6.967608821584784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNdSmDy_relaxed.cif,0.038218543,CeNdSmDy,12.0,0.0
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InvDesFlow-AL-DPO,CaCu2RhF8_relaxed.cif,0.0015589632,-0.0388325489706834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCu2RhF8_relaxed.cif,-2.3764877,CaCu2RhF8,2.8333333333333335,1.674979270186815
InvDesFlow-AL-DPO,CaSnAu7_relaxed.cif,0.0013619997,-5.261791605999748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSnAu7_relaxed.cif,-0.30662322,CaSnAu7,7.444444444444445,1.3425606637327303
InvDesFlow-AL-DPO,CdAgSnSb_relaxed.cif,0.0014034733,-0.9591656618132972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAgSnSb_relaxed.cif,-0.025357127,CdAgSnSb,5.0,2.0
InvDesFlow-AL-DPO,CeFe12_relaxed.cif,-0.0012853816,-4.696416327481677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeFe12_relaxed.cif,-0.036224917,CeFe12,8.615384615384615,3.498097538739099
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InvDesFlow-AL-DPO,CaTl2Cd_relaxed.cif,-0.0014986433,-0.0725664083249978,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTl2Cd_relaxed.cif,-0.24854265,CaTl2Cd,8.0,0.0
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InvDesFlow-AL-DPO,Ce3ErMg4_relaxed.cif,0.00014915317,-0.4253266488320382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3ErMg4_relaxed.cif,0.0058252662,Ce3ErMg4,12.0,0.0
InvDesFlow-AL-DPO,Cd12AgHg_relaxed.cif,-0.0017652176,-8.08202096881136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd12AgHg_relaxed.cif,-0.033143535,Cd12AgHg,8.0,1.6903085094570331
InvDesFlow-AL-DPO,CaTb2Zn_relaxed.cif,-0.0007662922,-5.681475823307473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTb2Zn_relaxed.cif,-0.15505655,CaTb2Zn,7.5,2.8722813232690143
InvDesFlow-AL-DPO,CeGdSiPRu16_relaxed.cif,-0.0010240898,-4.533290299066096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGdSiPRu16_relaxed.cif,-0.1520322,CeGdSiPRu16,7.75,2.913331426391443
InvDesFlow-AL-DPO,CdGaHg12_relaxed.cif,-0.002021294,-0.211216924058283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdGaHg12_relaxed.cif,-0.003009826,CdGaHg12,5.285714285714286,2.2812456318101875
InvDesFlow-AL-DPO,CaSmAl4_relaxed.cif,-0.00041267648,5.98644780541858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSmAl4_relaxed.cif,-0.41497725,CaSmAl4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Ce3Cd3Hg4_relaxed.cif,-0.0015392452,-0.2256802585708769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Cd3Hg4_relaxed.cif,-0.28029048,Ce3Cd3Hg4,6.2,2.4413111231467406
InvDesFlow-AL-DPO,CeCdHgBi_relaxed.cif,-0.00088110194,-0.0402137718766348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeCdHgBi_relaxed.cif,-0.40163356,CeCdHgBi,12.0,0.0
InvDesFlow-AL-DPO,CrGaRh_relaxed.cif,-0.0015868247,-0.0492497530955474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrGaRh_relaxed.cif,-0.22509933,CrGaRh,9.333333333333334,1.8856180831641267
InvDesFlow-AL-DPO,CeHPd_relaxed.cif,-0.0013865642,-2.1151308783203493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHPd_relaxed.cif,-0.7242358,CeHPd,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Ce2Nd(ZnAu)2_relaxed.cif,-0.00014467537,-0.4546353284637619,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Nd(ZnAu)2_relaxed.cif,-0.55501807,Ce2Nd(ZnAu)2,4.0,3.295017884191656
InvDesFlow-AL-DPO,CaSmGaAg_relaxed.cif,-0.00080928206,-4.775106628523669e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSmGaAg_relaxed.cif,-0.42408955,CaSmGaAg,8.0,0.0
InvDesFlow-AL-DPO,Cs2In5I13_relaxed.cif,0.99856913,-0.19011773458271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2In5I13_relaxed.cif,-0.9502897,Cs2In5I13,1.85,1.061838029079765
InvDesFlow-AL-DPO,Cd3Au4_relaxed.cif,-0.00053758547,-0.2342576864384699,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Au4_relaxed.cif,-0.14796335,Cd3Au4,8.285714285714286,1.2205719636167902
InvDesFlow-AL-DPO,CaZn2GaGe_relaxed.cif,-0.0011335239,-1.0615941316725988e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZn2GaGe_relaxed.cif,-0.37997508,CaZn2GaGe,6.8,4.621688003316537
InvDesFlow-AL-DPO,CdPtAu2_relaxed.cif,0.00019041821,-5.7673976349084244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdPtAu2_relaxed.cif,-0.15641038,CdPtAu2,12.0,0.0
InvDesFlow-AL-DPO,Ce2TmHgC_relaxed.cif,-0.0007646829,-0.5100108176719795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2TmHgC_relaxed.cif,-0.3253441,Ce2TmHgC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Cs2KAu6_relaxed.cif,-0.0013502091,-3.6982062723894824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KAu6_relaxed.cif,-0.30207473,Cs2KAu6,4.444444444444445,2.2166597048066667
InvDesFlow-AL-DPO,Ce2SmErN4_relaxed.cif,0.0039293617,-1.3438893131927008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2SmErN4_relaxed.cif,-1.7667855,Ce2SmErN4,6.0,0.0
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InvDesFlow-AL-DPO,Ce2AsH2Rh_relaxed.cif,0.00019686669,-0.0098662645513322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2AsH2Rh_relaxed.cif,-0.9015534,Ce2AsH2Rh,2.6666666666666665,1.247219128924647
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InvDesFlow-AL-DPO,CdCuNiPt_relaxed.cif,-0.0018985085,-9.783016110366825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdCuNiPt_relaxed.cif,-0.11051379,CdCuNiPt,11.5,0.5
InvDesFlow-AL-DPO,CeSmDyCd_relaxed.cif,-0.0005232729,-0.631823462317719,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSmDyCd_relaxed.cif,-0.08360353,CeSmDyCd,12.0,0.0
InvDesFlow-AL-DPO,CeSmHoTm_relaxed.cif,-0.00045161694,-0.0136683144494446,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSmHoTm_relaxed.cif,0.030715704,CeSmHoTm,12.0,0.0
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InvDesFlow-AL-DPO,CeHoCdPb_relaxed.cif,-0.0013985522,-0.4052467316132874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHoCdPb_relaxed.cif,-0.3820318,CeHoCdPb,8.0,0.0
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InvDesFlow-AL-DPO,Cd8Hg_relaxed.cif,-0.002163276,-0.0024242875186563,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd8Hg_relaxed.cif,-0.024707213,Cd8Hg,10.222222222222221,1.0304020550550783
InvDesFlow-AL-DPO,CoSbRh2_relaxed.cif,-0.0009566024,-0.1189794228926931,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoSbRh2_relaxed.cif,-0.19126911,CoSbRh2,12.0,0.0
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InvDesFlow-AL-DPO,Cd4InAg_relaxed.cif,-0.0032331757,-6.055627741456085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4InAg_relaxed.cif,-0.011986971,Cd4InAg,9.666666666666666,1.1055415967851332
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InvDesFlow-AL-DPO,Cd3Ga2_relaxed.cif,-0.0012877844,-0.2226971692266933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3Ga2_relaxed.cif,-0.0032034963,Cd3Ga2,4.8,2.9257477676655586
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InvDesFlow-AL-DPO,CaSmAgHg_relaxed.cif,0.00017803907,-5.2728675166492856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSmAgHg_relaxed.cif,-0.4111261,CaSmAgHg,8.0,0.0
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InvDesFlow-AL-DPO,Cs2DyInF6_relaxed.cif,0.9983144,-1.1179179367610377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2DyInF6_relaxed.cif,-3.4140942,Cs2DyInF6,3.0,2.449489742783178
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InvDesFlow-AL-DPO,Ce3Pb_relaxed.cif,-0.0006990284,-7.009084183396076e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Pb_relaxed.cif,-0.17943312,Ce3Pb,4.5,2.8722813232690143
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InvDesFlow-AL-DPO,Ce6Sn_relaxed.cif,0.00019086525,-0.3706048186811249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce6Sn_relaxed.cif,-0.11559367,Ce6Sn,3.0,3.295017884191656
InvDesFlow-AL-DPO,CaNdEuTm_relaxed.cif,-0.00033941492,-5.9463858983817145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNdEuTm_relaxed.cif,-0.031545967,CaNdEuTm,12.0,0.0
InvDesFlow-AL-DPO,Cd5Sn3_relaxed.cif,0.00038188696,-0.0018445297030887,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5Sn3_relaxed.cif,-0.010984018,Cd5Sn3,12.0,0.0
InvDesFlow-AL-DPO,CaIn4Sn5_relaxed.cif,0.0006523989,-0.4819401195936394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaIn4Sn5_relaxed.cif,-0.1403862,CaIn4Sn5,11.6,0.4898979485566356
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InvDesFlow-AL-DPO,Cs2LiDyBr6_relaxed.cif,0.9965756,-1.0954213754957056e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LiDyBr6_relaxed.cif,-2.0449457,Cs2LiDyBr6,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Cs2NaTlZn2PBr13_relaxed.cif,0.9987743,-0.122952929802895,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaTlZn2PBr13_relaxed.cif,-1.2898542,Cs2NaTlZn2PBr13,1.65,0.9630680142129111
InvDesFlow-AL-DPO,CaTb7_relaxed.cif,-0.0008954443,-5.903979683272432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTb7_relaxed.cif,0.03493245,CaTb7,12.0,0.0
InvDesFlow-AL-DPO,CdCuTe_relaxed.cif,-0.002404958,-0.6581666526603398,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdCuTe_relaxed.cif,-0.032371283,CdCuTe,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Cd3HgPd4_relaxed.cif,-0.0005428754,-0.8633825675206802,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3HgPd4_relaxed.cif,-0.33361137,Cd3HgPd4,8.0,0.0
InvDesFlow-AL-DPO,CaZn3S2_relaxed.cif,0.99927294,-1.47829751221285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZn3S2_relaxed.cif,-1.0971947,CaZn3S2,3.3333333333333335,0.4714045207910317
InvDesFlow-AL-DPO,Ce3In3Au2_relaxed.cif,0.00063911825,-0.6657838963974098,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3In3Au2_relaxed.cif,-0.4972566,Ce3In3Au2,4.5,2.7386127875258306
InvDesFlow-AL-DPO,Cs2PtSe2_relaxed.cif,0.99711573,-1.1548580963754229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2PtSe2_relaxed.cif,-0.9522084,Cs2PtSe2,5.6,3.6660605559646724
InvDesFlow-AL-DPO,Cs2KRb5I8_relaxed.cif,0.99756527,-0.3272967400473138,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KRb5I8_relaxed.cif,-1.5263674,Cs2KRb5I8,6.0,0.0
InvDesFlow-AL-DPO,CeNi2Sn_relaxed.cif,-3.3650547e-05,-0.1286554513787043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNi2Sn_relaxed.cif,-0.5579034,CeNi2Sn,3.5,2.179449471770337
InvDesFlow-AL-DPO,Ce2Al2Bi_relaxed.cif,0.0006665215,-0.6103028871092763,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Al2Bi_relaxed.cif,-0.513474,Ce2Al2Bi,3.6,2.2449944320643644
InvDesFlow-AL-DPO,Ce7Al2Te_relaxed.cif,0.000100672245,-0.7911569320126977,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce7Al2Te_relaxed.cif,-0.38906693,Ce7Al2Te,4.9,3.3600595232822887
InvDesFlow-AL-DPO,Cd(InGa)5_relaxed.cif,-0.000769563,-0.0122822320135717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd(InGa)5_relaxed.cif,-0.046658233,Cd(InGa)5,5.818181818181818,1.5850541612875175
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InvDesFlow-AL-DPO,Cd4In4Hg5_relaxed.cif,-0.0017979965,-0.0552225871625283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4In4Hg5_relaxed.cif,-0.013793796,Cd4In4Hg5,7.3076923076923075,1.9761896274869428
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InvDesFlow-AL-DPO,CaZnCuGe2_relaxed.cif,-8.967519e-05,-0.067538004580509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZnCuGe2_relaxed.cif,-0.37441057,CaZnCuGe2,6.8,4.621688003316537
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InvDesFlow-AL-DPO,Cs2KPb4Br13_relaxed.cif,0.9988344,-0.0249507980240258,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KPb4Br13_relaxed.cif,-1.4481444,Cs2KPb4Br13,2.7,1.705872210923198
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InvDesFlow-AL-DPO,Cs2BiAu_relaxed.cif,0.9978192,-0.1104351449563414,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2BiAu_relaxed.cif,-0.38860118,Cs2BiAu,2.0,0.0
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InvDesFlow-AL-DPO,CeSmSeO2_relaxed.cif,0.002940502,-1.544174355745888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSmSeO2_relaxed.cif,-3.3195808,CeSmSeO2,5.6,3.2
InvDesFlow-AL-DPO,Cd4In2AgHg4_relaxed.cif,-0.0015489571,-0.1073755751632789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4In2AgHg4_relaxed.cif,-0.029764593,Cd4In2AgHg4,5.818181818181818,1.7486712783337586
InvDesFlow-AL-DPO,Cs2KPbF6_relaxed.cif,0.0036889426,-2.5324463697558146,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KPbF6_relaxed.cif,-2.8701465,Cs2KPbF6,4.2,4.354308211415448
InvDesFlow-AL-DPO,CaMgH3_relaxed.cif,0.000103551894,-4.896332898453284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgH3_relaxed.cif,-0.50895965,CaMgH3,3.6,2.870540018881465
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InvDesFlow-AL-DPO,CeGa5Rh_relaxed.cif,-0.00014199317,-8.557886102945034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGa5Rh_relaxed.cif,-0.6105199,CeGa5Rh,6.285714285714286,3.989782869648269
InvDesFlow-AL-DPO,CdGa3MoPt7_relaxed.cif,-5.06863e-05,-0.0616857405568785,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdGa3MoPt7_relaxed.cif,-0.4534163,CdGa3MoPt7,6.5,3.730504880933232
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InvDesFlow-AL-DPO,CaHoCdSn_relaxed.cif,-0.0012432337,-2.101427446208977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoCdSn_relaxed.cif,-0.56287456,CaHoCdSn,8.0,0.0
InvDesFlow-AL-DPO,Cs2CrClOF5_relaxed.cif,1.0019554,-0.4293860284039417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CrClOF5_relaxed.cif,-2.4589522,Cs2CrClOF5,2.5,2.29128784747792
InvDesFlow-AL-DPO,CdHgPd2_relaxed.cif,-0.0005001798,-7.686320363192894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdHgPd2_relaxed.cif,-0.29362693,CdHgPd2,12.0,0.0
InvDesFlow-AL-DPO,Cd7In6Bi7_relaxed.cif,-0.0025005415,-0.0802192301945846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7In6Bi7_relaxed.cif,-0.036694825,Cd7In6Bi7,6.3,1.9000000000000001
InvDesFlow-AL-DPO,Ce(AgI3)2_relaxed.cif,0.99978995,-0.0331068924564331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(AgI3)2_relaxed.cif,-0.9974117,Ce(AgI3)2,2.8333333333333335,1.4240006242195884
InvDesFlow-AL-DPO,CaNdSm_relaxed.cif,-0.00076273084,-6.07290691408042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNdSm_relaxed.cif,0.021596268,CaNdSm,12.0,0.0
InvDesFlow-AL-DPO,Cs2N3O13_relaxed.cif,1.0003489,-0.0446799576098963,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2N3O13_relaxed.cif,-0.97464836,Cs2N3O13,2.2222222222222223,2.27438772116208
InvDesFlow-AL-DPO,CaEuCdAu_relaxed.cif,-0.0003812611,-7.139967372503514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaEuCdAu_relaxed.cif,-0.5752201,CaEuCdAu,8.0,0.0
InvDesFlow-AL-DPO,Ca8Cd2Ag_relaxed.cif,-0.0022707656,-9.672826200936138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca8Cd2Ag_relaxed.cif,-0.22075735,Ca8Cd2Ag,4.0,2.256304299271065
InvDesFlow-AL-DPO,CeZrZnH8W_relaxed.cif,-0.0022353493,-1.0711058838146017,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeZrZnH8W_relaxed.cif,-0.4067958,CeZrZnH8W,4.25,2.2407216099581255
InvDesFlow-AL-DPO,Cs2Rb2HfO4_relaxed.cif,0.999684,-0.1096577999009114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Rb2HfO4_relaxed.cif,-2.4027965,Cs2Rb2HfO4,2.4444444444444446,1.3425606637327303
InvDesFlow-AL-DPO,CeNiCN_relaxed.cif,-8.9645386e-05,-1.580969184119521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNiCN_relaxed.cif,-0.7781869,CeNiCN,2.75,1.7853571071357126
InvDesFlow-AL-DPO,CaPbAu2_relaxed.cif,-0.0013530478,-6.43267171348134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPbAu2_relaxed.cif,-0.55655026,CaPbAu2,8.0,1.224744871391589
InvDesFlow-AL-DPO,Cd15SnHg4_relaxed.cif,-0.0013341531,-0.4251013426663796,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd15SnHg4_relaxed.cif,-0.04357916,Cd15SnHg4,8.5,1.5329709716755893
InvDesFlow-AL-DPO,CeY2Ni7Au2_relaxed.cif,0.0005848408,-5.11960912618331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeY2Ni7Au2_relaxed.cif,-0.47061503,CeY2Ni7Au2,7.5,2.0615528128088303
InvDesFlow-AL-DPO,CaHoZn_relaxed.cif,-0.000834018,-0.0327730892038403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoZn_relaxed.cif,-0.19066577,CaHoZn,5.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,Cs2Ag3Br7_relaxed.cif,0.9987364,-0.0522476168048348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Ag3Br7_relaxed.cif,-1.0977445,Cs2Ag3Br7,3.3333333333333335,2.0138409955990952
InvDesFlow-AL-DPO,CaNdNi_relaxed.cif,-0.0016547963,-9.309537757202757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNdNi_relaxed.cif,-0.20719485,CaNdNi,3.0,2.160246899469287
InvDesFlow-AL-DPO,CaZnAgSn_relaxed.cif,-0.0010614991,-1.2367430819441063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZnAgSn_relaxed.cif,-0.364066,CaZnAgSn,5.0,2.23606797749979
InvDesFlow-AL-DPO,CdSbBr6_relaxed.cif,0.998029,-0.9246190593040806,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdSbBr6_relaxed.cif,-0.66806066,CdSbBr6,3.0,1.7320508075688772
InvDesFlow-AL-DPO,CeSmMgIn_relaxed.cif,-0.0003507994,-3.657733032598989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSmMgIn_relaxed.cif,-0.23219514,CeSmMgIn,12.0,0.0
InvDesFlow-AL-DPO,CaPbS2_relaxed.cif,0.99895763,-6.787012801607475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPbS2_relaxed.cif,-1.5259731,CaPbS2,6.0,0.0
InvDesFlow-AL-DPO,CaFeRuC2_relaxed.cif,0.00074162707,-0.5016043125235956,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaFeRuC2_relaxed.cif,-0.08434795,CaFeRuC2,6.4,4.800000000000001
InvDesFlow-AL-DPO,CdHg5PdPb2_relaxed.cif,-0.0008255802,-0.2131755976442007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdHg5PdPb2_relaxed.cif,-0.087590285,CdHg5PdPb2,5.555555555555555,2.0875882475617704
InvDesFlow-AL-DPO,Ce3In3Sn2Ru_relaxed.cif,0.0010228492,-0.8911934259818192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3In3Sn2Ru_relaxed.cif,-0.49448708,Ce3In3Sn2Ru,4.0,2.70801280154532
InvDesFlow-AL-DPO,CaZnCuAu_relaxed.cif,-0.0008832179,-8.05167038807516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZnCuAu_relaxed.cif,-0.46126026,CaZnCuAu,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Cd7Hg7(PtPb)2_relaxed.cif,-0.0013585053,-0.3885918703825823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7Hg7(PtPb)2_relaxed.cif,-0.09890476,Cd7Hg7(PtPb)2,4.388888888888889,2.4069087802704967
InvDesFlow-AL-DPO,Co3H7_relaxed.cif,0.000961639,-0.0254532724344562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co3H7_relaxed.cif,0.0013029426,Co3H7,4.2,1.32664991614216
InvDesFlow-AL-DPO,Ce2YSn_relaxed.cif,3.8012862e-05,-6.710226314413748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2YSn_relaxed.cif,-0.41725287,Ce2YSn,4.5,2.8722813232690143
InvDesFlow-AL-DPO,CaNd2ErO4_relaxed.cif,0.00081212446,-1.854897237373584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNd2ErO4_relaxed.cif,-3.2432327,CaNd2ErO4,4.5,1.5
InvDesFlow-AL-DPO,CeSiOs2_relaxed.cif,-0.00035251677,-6.475048183210958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSiOs2_relaxed.cif,-0.44076133,CeSiOs2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Cd4Ga9AgHgPb_relaxed.cif,-0.00037314743,-0.1942780323416668,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4Ga9AgHgPb_relaxed.cif,-0.038870677,Cd4Ga9AgHgPb,6.5,1.118033988749895
InvDesFlow-AL-DPO,Cd7Au5_relaxed.cif,-0.0012507886,-0.0474948636022522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7Au5_relaxed.cif,-0.15047246,Cd7Au5,10.333333333333334,1.3123346456686351
InvDesFlow-AL-DPO,CaY4_relaxed.cif,-0.0012114309,-7.573419831820693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaY4_relaxed.cif,0.028118432,CaY4,11.6,0.48989794855663565
InvDesFlow-AL-DPO,CaBiIO2_relaxed.cif,0.9983318,-0.553159361128233,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaBiIO2_relaxed.cif,-2.073639,CaBiIO2,4.0,0.0
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InvDesFlow-AL-DPO,CdBiP2HO10_relaxed.cif,0.9993422,-0.4007228151718899,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdBiP2HO10_relaxed.cif,-1.8367893,CdBiP2HO10,2.2,1.3759844960366863
InvDesFlow-AL-DPO,Cs2H2S3Br_relaxed.cif,0.9981859,-0.683780822225526,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2H2S3Br_relaxed.cif,-1.0371772,Cs2H2S3Br,2.5,2.6457513110645907
InvDesFlow-AL-DPO,CrH4IrRh2_relaxed.cif,-0.00046589598,-8.148173937246022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrH4IrRh2_relaxed.cif,0.054224297,CrH4IrRh2,6.0,0.0
InvDesFlow-AL-DPO,Ce8Sn2Ir_relaxed.cif,-9.277463e-05,-0.0231882538639151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce8Sn2Ir_relaxed.cif,-0.44467404,Ce8Sn2Ir,5.636363636363637,3.3917742011232055
InvDesFlow-AL-DPO,Cs2Li3F7_relaxed.cif,0.9992348,-0.0672221653785099,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Li3F7_relaxed.cif,-2.6291952,Cs2Li3F7,3.0833333333333335,1.4409680388158816
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InvDesFlow-AL-DPO,CaH11O6_relaxed.cif,0.99869573,-0.3946540987417453,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaH11O6_relaxed.cif,-1.5201046,CaH11O6,1.4444444444444444,0.7617394000445604
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InvDesFlow-AL-DPO,Cd13Hg2_relaxed.cif,-0.0022329912,-0.0124846475497628,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd13Hg2_relaxed.cif,-0.020661548,Cd13Hg2,5.866666666666666,1.359738536958076
InvDesFlow-AL-DPO,CeHfS4_relaxed.cif,0.9982543,-1.3925171658239377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHfS4_relaxed.cif,-2.0200403,CeHfS4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,CaLa2SmDyHo_relaxed.cif,-0.0012555048,-0.0216154041500468,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa2SmDyHo_relaxed.cif,0.029096454,CaLa2SmDyHo,12.0,0.0
InvDesFlow-AL-DPO,Ce3Cd2Ir2Pb5_relaxed.cif,3.3270568e-05,-0.2360212691570165,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Cd2Ir2Pb5_relaxed.cif,-0.37052888,Ce3Cd2Ir2Pb5,3.8333333333333335,1.8633899812498247
InvDesFlow-AL-DPO,CaMnO3_relaxed.cif,0.9881097,-1.3855702943472636,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMnO3_relaxed.cif,-2.4562235,CaMnO3,3.0,1.5491933384829668
InvDesFlow-AL-DPO,Cs2GaS3_relaxed.cif,0.9996309,-0.0590396290197243,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2GaS3_relaxed.cif,-1.2847787,Cs2GaS3,2.8333333333333335,1.5723301886761005
InvDesFlow-AL-DPO,CeGa_relaxed.cif,-0.00050090626,-0.7156237917651832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGa_relaxed.cif,-0.49107972,CeGa,12.0,0.0
InvDesFlow-AL-DPO,CeHo4Se5_relaxed.cif,-0.002500996,-1.0601741980812966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHo4Se5_relaxed.cif,-2.0044422,CeHo4Se5,6.0,0.0
InvDesFlow-AL-DPO,Ce(GaPb)2_relaxed.cif,-0.00027307868,-6.160208891429414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(GaPb)2_relaxed.cif,-0.37270427,Ce(GaPb)2,5.0,3.847076812334269
InvDesFlow-AL-DPO,CaYHg2_relaxed.cif,-0.0035691857,-6.045459150870408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaYHg2_relaxed.cif,-0.5404664,CaYHg2,8.0,0.0
InvDesFlow-AL-DPO,Ce2SbS_relaxed.cif,-0.0001566261,-1.1695281487796581e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2SbS_relaxed.cif,-1.6818051,Ce2SbS,6.0,0.0
InvDesFlow-AL-DPO,Cd6InHg4_relaxed.cif,-0.0021417178,-0.2787485108252699,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd6InHg4_relaxed.cif,-0.039414063,Cd6InHg4,6.0,0.8528028654224418
InvDesFlow-AL-DPO,CaCu3Au2_relaxed.cif,-0.00053114444,-0.006517703246493,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCu3Au2_relaxed.cif,-0.34472132,CaCu3Au2,7.0,1.0
InvDesFlow-AL-DPO,CeMgSc2_relaxed.cif,-0.00094874203,-1.4377178412246063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMgSc2_relaxed.cif,0.02654326,CeMgSc2,8.0,0.0
InvDesFlow-AL-DPO,Cs2K3Pd2PtPb_relaxed.cif,0.9965477,-0.0173660682642934,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2K3Pd2PtPb_relaxed.cif,-0.15946624,Cs2K3Pd2PtPb,2.7777777777777777,0.41573970964154905
InvDesFlow-AL-DPO,Cs2CdFeO4_relaxed.cif,-0.0008330606,-2.658946956148601,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CdFeO4_relaxed.cif,-1.5324765,Cs2CdFeO4,3.5,2.8722813232690143
InvDesFlow-AL-DPO,Ce2DyTmAl8_relaxed.cif,0.000556536,-1.362546381931908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2DyTmAl8_relaxed.cif,-0.491309,Ce2DyTmAl8,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,CaZnH4_relaxed.cif,0.99860907,-3.9964409237086185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZnH4_relaxed.cif,-0.4096832,CaZnH4,2.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,CdH14C4Se_relaxed.cif,0.9988613,-0.408544936302506,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdH14C4Se_relaxed.cif,-0.14983237,CdH14C4Se,1.4,0.8602325267042626
InvDesFlow-AL-DPO,CaPrSiH2Au_relaxed.cif,-5.225092e-05,-0.0439495766870348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPrSiH2Au_relaxed.cif,-0.6876068,CaPrSiH2Au,3.5,1.8027756377319946
InvDesFlow-AL-DPO,Cr2FeRe_relaxed.cif,-0.0007019639,-0.0586059176754639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr2FeRe_relaxed.cif,-0.012405321,Cr2FeRe,8.0,0.0
InvDesFlow-AL-DPO,CaHfOs2_relaxed.cif,-0.0015867352,-9.503166697627425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHfOs2_relaxed.cif,-0.24445117,CaHfOs2,7.0,3.3166247903554
InvDesFlow-AL-DPO,CaHoCuAu_relaxed.cif,-0.0011370666,-0.1971047536601729,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoCuAu_relaxed.cif,-0.5263001,CaHoCuAu,8.0,0.0
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InvDesFlow-AL-DPO,Ce3PrSmHg5_relaxed.cif,-0.0019296184,3.06790618166947e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3PrSmHg5_relaxed.cif,-0.35899538,Ce3PrSmHg5,8.0,0.0
InvDesFlow-AL-DPO,CaAl8_relaxed.cif,-0.00021121651,-0.6656391755646577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAl8_relaxed.cif,-0.15029925,CaAl8,5.333333333333333,1.9436506316151
InvDesFlow-AL-DPO,Cs2MnSe7_relaxed.cif,0.99913824,-0.0461949303563403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2MnSe7_relaxed.cif,-0.7160194,Cs2MnSe7,3.8,2.6
InvDesFlow-AL-DPO,CeYAgTe4_relaxed.cif,1.0007037,-0.023064056110007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeYAgTe4_relaxed.cif,-1.3197068,CeYAgTe4,4.0,1.6903085094570331
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InvDesFlow-AL-DPO,CaHoMgIn_relaxed.cif,-0.0009381324,-5.73339526841119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoMgIn_relaxed.cif,-0.28339744,CaHoMgIn,8.0,0.0
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InvDesFlow-AL-DPO,CaHCO3_relaxed.cif,1.00001,-0.3590733581042718,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHCO3_relaxed.cif,-2.231282,CaHCO3,1.9166666666666667,1.8008485654145256
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InvDesFlow-AL-DPO,Cd2GaPd3_relaxed.cif,-0.00020109117,-7.512594175827585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2GaPd3_relaxed.cif,-0.4766847,Cd2GaPd3,4.5,1.5
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InvDesFlow-AL-DPO,CdCoH_relaxed.cif,-0.0006165989,-0.235886393691579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdCoH_relaxed.cif,-0.017065436,CdCoH,8.0,7.0710678118654755
InvDesFlow-AL-DPO,Cs2PH8Se_relaxed.cif,1.0028706,-0.2415628515185186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2PH8Se_relaxed.cif,-0.3793463,Cs2PH8Se,1.4166666666666667,0.6400954789890506
InvDesFlow-AL-DPO,CeZn3Pd4_relaxed.cif,-0.00043080375,-3.92899870437724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeZn3Pd4_relaxed.cif,-0.63506573,CeZn3Pd4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Ce(Zn2Si)2_relaxed.cif,-0.0011620633,-7.879581783289223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(Zn2Si)2_relaxed.cif,-0.31526458,Ce(Zn2Si)2,6.0,2.5634797778466227
InvDesFlow-AL-DPO,CePd7Pb8_relaxed.cif,-0.0007182993,-0.6322461804490873,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePd7Pb8_relaxed.cif,-0.3428721,CePd7Pb8,5.6875,1.8946882989030147
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InvDesFlow-AL-DPO,Cs2(NiCl2)3_relaxed.cif,1.0038493,-0.1409025279735339,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2(NiCl2)3_relaxed.cif,-1.4973221,Cs2(NiCl2)3,3.909090909090909,2.778310325442932
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InvDesFlow-AL-DPO,Cs(SbPb)2_relaxed.cif,0.99461925,-7.266589936546896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(SbPb)2_relaxed.cif,-0.26969787,Cs(SbPb)2,4.4,2.8000000000000003
InvDesFlow-AL-DPO,CdAgSe6_relaxed.cif,0.9983922,-0.174540332180255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAgSe6_relaxed.cif,-0.4026854,CdAgSe6,2.0,1.224744871391589
InvDesFlow-AL-DPO,CeCoSn2_relaxed.cif,0.000997778,-9.706830182511453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeCoSn2_relaxed.cif,-0.52546287,CeCoSn2,7.0,3.3166247903554
InvDesFlow-AL-DPO,Cd5Pd14_relaxed.cif,0.00010882318,-0.079898539666879,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5Pd14_relaxed.cif,-0.2574321,Cd5Pd14,8.789473684210526,1.3210421471590668
InvDesFlow-AL-DPO,Cs2Ni2Se3_relaxed.cif,0.99792683,-0.8389115789232017,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Ni2Se3_relaxed.cif,-0.76322055,Cs2Ni2Se3,3.7142857142857144,1.0301575072754257
InvDesFlow-AL-DPO,CaHg5F14_relaxed.cif,1.0013626,-6.234075063753354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHg5F14_relaxed.cif,-2.0219443,CaHg5F14,2.5,1.5
InvDesFlow-AL-DPO,CaNi5Ge3_relaxed.cif,-0.00020115077,-1.0104032920423278e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNi5Ge3_relaxed.cif,-0.43737072,CaNi5Ge3,6.777777777777778,3.083208205669246
InvDesFlow-AL-DPO,Cd4Ag3Sn4_relaxed.cif,0.0005473867,-0.1002848775305063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4Ag3Sn4_relaxed.cif,-0.028233185,Cd4Ag3Sn4,6.909090909090909,1.7814470856604934
InvDesFlow-AL-DPO,Cd4AgHg5_relaxed.cif,-0.0009766296,-0.0124061714701728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4AgHg5_relaxed.cif,-0.030428246,Cd4AgHg5,7.4,0.8
InvDesFlow-AL-DPO,CdIn4Bi_relaxed.cif,-0.0016173087,-0.1087815469202209,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn4Bi_relaxed.cif,-0.038935944,CdIn4Bi,7.5,1.707825127659933
InvDesFlow-AL-DPO,Cd2Hg2Pd_relaxed.cif,1.3738871e-05,-0.2473177171519175,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Hg2Pd_relaxed.cif,-0.14700653,Cd2Hg2Pd,6.5,1.6278820596099706
InvDesFlow-AL-DPO,Cd5In3Bi_relaxed.cif,-0.004015915,-0.0170877888647307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5In3Bi_relaxed.cif,-0.01769264,Cd5In3Bi,11.333333333333334,0.816496580927726
InvDesFlow-AL-DPO,Cs2Nd(TlTe2)2_relaxed.cif,0.9988663,-0.142373141182981,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Nd(TlTe2)2_relaxed.cif,-1.0712342,Cs2Nd(TlTe2)2,4.444444444444445,2.114033065604494
InvDesFlow-AL-DPO,CaInHg2_relaxed.cif,-0.001521036,-0.56432535043611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaInHg2_relaxed.cif,-0.35764536,CaInHg2,12.0,0.0
InvDesFlow-AL-DPO,Ce2Sm5AuO12_relaxed.cif,0.99941075,-1.2997126487163118,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Sm5AuO12_relaxed.cif,-3.514444,Ce2Sm5AuO12,3.75,1.8674849396983098
InvDesFlow-AL-DPO,Ce(BrO3)2_relaxed.cif,0.99737895,-0.95557374646932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(BrO3)2_relaxed.cif,-1.335701,Ce(BrO3)2,1.3333333333333333,0.6666666666666666
InvDesFlow-AL-DPO,Cs2Na(ReO3)2_relaxed.cif,0.9994091,-0.5020379017536674,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Na(ReO3)2_relaxed.cif,-2.0162706,Cs2Na(ReO3)2,2.090909090909091,1.378704626191191
InvDesFlow-AL-DPO,CaEr2(InTe2)3_relaxed.cif,0.9999397,-5.915651635997973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaEr2(InTe2)3_relaxed.cif,-1.0763047,CaEr2(InTe2)3,6.0,0.0
InvDesFlow-AL-DPO,Ce2BeGa3_relaxed.cif,-0.00030570105,-0.0394963033353408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2BeGa3_relaxed.cif,-0.47820988,Ce2BeGa3,6.0,4.242640687119285
InvDesFlow-AL-DPO,Cd5Hg(BiPb2)2_relaxed.cif,-0.001012627,-0.5272571450265008,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5Hg(BiPb2)2_relaxed.cif,-0.04044676,Cd5Hg(BiPb2)2,7.333333333333333,3.2744804507314167
InvDesFlow-AL-DPO,CrFe2Re_relaxed.cif,-0.0014824942,-0.9837892622396184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrFe2Re_relaxed.cif,-0.0037406236,CrFe2Re,8.0,0.0
InvDesFlow-AL-DPO,CaBe(PPd2)2_relaxed.cif,-0.0006589666,-0.3502508658637434,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaBe(PPd2)2_relaxed.cif,-0.7115873,CaBe(PPd2)2,5.0,3.082207001484488
InvDesFlow-AL-DPO,Cs2KYF6_relaxed.cif,1.0003935,-0.5457260802723017,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KYF6_relaxed.cif,-3.6251924,Cs2KYF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,CaInBTeI7O3_relaxed.cif,1.0005636,-0.2149100403716017,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaInBTeI7O3_relaxed.cif,-1.2781835,CaInBTeI7O3,1.3571428571428572,0.47915742374995485
InvDesFlow-AL-DPO,CaTb4O6_relaxed.cif,0.99874175,-1.2862971439390749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTb4O6_relaxed.cif,-3.5831506,CaTb4O6,5.363636363636363,0.8813963377120597
InvDesFlow-AL-DPO,Ce3Ni2As3_relaxed.cif,-0.0009092353,-9.691494173721445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Ni2As3_relaxed.cif,-1.0625014,Ce3Ni2As3,5.5,1.8027756377319946
InvDesFlow-AL-DPO,Ce5Rh2_relaxed.cif,-0.0011582375,-0.0142472079087182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce5Rh2_relaxed.cif,-0.43832183,Ce5Rh2,2.857142857142857,1.1248582677159729
InvDesFlow-AL-DPO,Cd4CuHg2_relaxed.cif,-0.002746351,-0.0314877128344939,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4CuHg2_relaxed.cif,0.005635023,Cd4CuHg2,3.5714285714285716,1.761261143705422
InvDesFlow-AL-DPO,CaMgAl3Hg4_relaxed.cif,-0.0004092902,-0.3762871845364349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgAl3Hg4_relaxed.cif,-0.18422672,CaMgAl3Hg4,5.555555555555555,2.2166597048066667
InvDesFlow-AL-DPO,CrSnSCl3_relaxed.cif,0.9996873,-0.3172932133144173,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrSnSCl3_relaxed.cif,-1.266719,CrSnSCl3,2.8333333333333335,1.5723301886761007
InvDesFlow-AL-DPO,CaTmSn2_relaxed.cif,-0.00044234842,-1.2110514494514195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTmSn2_relaxed.cif,-0.6694031,CaTmSn2,12.0,0.0
InvDesFlow-AL-DPO,Cs2KSnCl6_relaxed.cif,0.02166089,-3.111723040069434,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KSnCl6_relaxed.cif,-1.987876,Cs2KSnCl6,4.2,4.354308211415448
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InvDesFlow-AL-DPO,Ce2ScHg_relaxed.cif,-0.0021549314,-0.4642872116365026,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2ScHg_relaxed.cif,-0.13560566,Ce2ScHg,8.0,4.0
InvDesFlow-AL-DPO,Cs2HgI2_relaxed.cif,0.99838364,-0.3791010437179242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2HgI2_relaxed.cif,-1.31404,Cs2HgI2,4.8,1.8867962264113207
InvDesFlow-AL-DPO,Cd13Ga2Au5_relaxed.cif,-0.00084362924,3.312531991689954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd13Ga2Au5_relaxed.cif,-0.1301481,Cd13Ga2Au5,5.7,1.8193405398660252
InvDesFlow-AL-DPO,CeHoEr3TmTl3_relaxed.cif,-0.0006175563,-8.721779204086511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHoEr3TmTl3_relaxed.cif,-0.25030127,CeHoEr3TmTl3,8.0,4.242640687119285
InvDesFlow-AL-DPO,Ce3PSe2_relaxed.cif,-0.0010576919,-9.554480947721437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3PSe2_relaxed.cif,-1.8892839,Ce3PSe2,6.0,0.0
InvDesFlow-AL-DPO,Cs(PbCl3)2_relaxed.cif,0.99982524,-2.403945930325278,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(PbCl3)2_relaxed.cif,-1.6723928,Cs(PbCl3)2,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Cs2KF4_relaxed.cif,1.0000609,-1.5461722546029155,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KF4_relaxed.cif,-2.5679905,Cs2KF4,2.2857142857142856,1.577908716741037
InvDesFlow-AL-DPO,Ce2HgPdPt_relaxed.cif,-0.0006211847,-7.089099591319529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2HgPdPt_relaxed.cif,-0.77818954,Ce2HgPdPt,5.4,2.3323807579381204
InvDesFlow-AL-DPO,Ce2Tl2Sn4Ge_relaxed.cif,0.00066034496,-0.0320102326039045,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Tl2Sn4Ge_relaxed.cif,-0.4086187,Ce2Tl2Sn4Ge,4.444444444444445,1.7708197167232476
InvDesFlow-AL-DPO,Cs2KInBr6_relaxed.cif,0.99994075,-0.1752996032180048,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KInBr6_relaxed.cif,-1.7789494,Cs2KInBr6,3.0,2.449489742783178
InvDesFlow-AL-DPO,CaLa3SnBi5_relaxed.cif,-0.0009515621,-0.7265455620215069,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa3SnBi5_relaxed.cif,-0.80189335,CaLa3SnBi5,9.7,0.45825756949558394
InvDesFlow-AL-DPO,Ce3Zn2Ag_relaxed.cif,-0.00053314865,-1.0533638205401967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Zn2Ag_relaxed.cif,-0.20079502,Ce3Zn2Ag,9.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,CaTbNdCd6_relaxed.cif,-0.0015441738,-4.1940378047926016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTbNdCd6_relaxed.cif,-0.33454722,CaTbNdCd6,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,CaSnI3_relaxed.cif,1.0006639,-0.1836406018388958,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSnI3_relaxed.cif,-1.1902715,CaSnI3,3.85,1.3143439428094914
InvDesFlow-AL-DPO,Cd2InAu2_relaxed.cif,-0.0015245192,-4.365288424066286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2InAu2_relaxed.cif,-0.17937525,Cd2InAu2,7.0,1.4142135623730951
InvDesFlow-AL-DPO,CrSnS2_relaxed.cif,-0.002901718,-1.281072563376483e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrSnS2_relaxed.cif,-0.9118737,CrSnS2,3.5,1.5
InvDesFlow-AL-DPO,CoSi2Ir_relaxed.cif,0.00068911165,-2.088796927395167,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoSi2Ir_relaxed.cif,-0.5190403,CoSi2Ir,8.5,0.5
InvDesFlow-AL-DPO,CaTaGaPt2_relaxed.cif,-0.00019592047,-0.2044463662200109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTaGaPt2_relaxed.cif,-0.8200643,CaTaGaPt2,6.8,4.621688003316537
InvDesFlow-AL-DPO,CeYIr2_relaxed.cif,-0.0004192032,-0.4279712994473338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeYIr2_relaxed.cif,-0.8283397,CeYIr2,8.0,1.0
InvDesFlow-AL-DPO,CrAg2H6Rh_relaxed.cif,0.00054622814,-0.0528607682991484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrAg2H6Rh_relaxed.cif,-0.021237329,CrAg2H6Rh,2.3,1.7349351572897473
InvDesFlow-AL-DPO,CeCd7Hg2_relaxed.cif,-0.0009653643,-0.0433261019844383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeCd7Hg2_relaxed.cif,-0.14141,CeCd7Hg2,6.1,1.6401219466856727
InvDesFlow-AL-DPO,Cd2PdPt_relaxed.cif,-0.0006912835,-1.0744447114409147e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2PdPt_relaxed.cif,-0.3849277,Cd2PdPt,12.0,0.0
InvDesFlow-AL-DPO,Cd2Cu3Si_relaxed.cif,-0.0013714582,-8.471492112445483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2Cu3Si_relaxed.cif,-0.0019591153,Cd2Cu3Si,8.333333333333334,3.2998316455372216
InvDesFlow-AL-DPO,CaSn3(Hg2Pt)2_relaxed.cif,0.00038462132,-0.6503870879901327,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaSn3(Hg2Pt)2_relaxed.cif,-0.36731195,CaSn3(Hg2Pt)2,4.4,1.8547236990991407
InvDesFlow-AL-DPO,Cs2LuBr6_relaxed.cif,0.99717844,-0.0134697331104991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2LuBr6_relaxed.cif,-2.1670334,Cs2LuBr6,4.0,4.546060565661952
InvDesFlow-AL-DPO,CaIn2HgPb2Br9_relaxed.cif,0.9982562,-0.1466805008788564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaIn2HgPb2Br9_relaxed.cif,-1.1252096,CaIn2HgPb2Br9,2.8666666666666667,1.3097921802925667
InvDesFlow-AL-DPO,Cr2Ni3W_relaxed.cif,-0.0006503463,-0.0561283432054977,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr2Ni3W_relaxed.cif,-0.02140747,Cr2Ni3W,12.0,0.0
InvDesFlow-AL-DPO,CeSn(H3O5)2_relaxed.cif,0.9999945,-0.7140724593602251,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSn(H3O5)2_relaxed.cif,-1.5856715,CeSn(H3O5)2,1.3888888888888888,0.950957931590205
InvDesFlow-AL-DPO,CdIn(HgAu5)3_relaxed.cif,0.0005222112,-0.0030964949260237,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn(HgAu5)3_relaxed.cif,-0.013218716,CdIn(HgAu5)3,8.95,1.243985530462473
InvDesFlow-AL-DPO,Cs2Hg11_relaxed.cif,-0.001552403,-0.3209220958703105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2Hg11_relaxed.cif,-0.13651147,Cs2Hg11,7.846153846153846,3.5915746245934623
InvDesFlow-AL-DPO,CrGa18_relaxed.cif,-0.0010898188,-0.5620393782422743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrGa18_relaxed.cif,-0.007980213,CrGa18,7.2631578947368425,1.8018150282761778
InvDesFlow-AL-DPO,Cs2NaTl8Hg_relaxed.cif,-0.0007526763,-0.0050818392012538,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2NaTl8Hg_relaxed.cif,-0.10979542,Cs2NaTl8Hg,5.5,2.327373340628157
InvDesFlow-AL-DPO,Ce3MgTl2_relaxed.cif,-0.0011528283,-3.0239273461531975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3MgTl2_relaxed.cif,-0.19794896,Ce3MgTl2,2.6666666666666665,1.4907119849998596
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InvDesFlow-AL-DPO,CdCu4AgSF3_relaxed.cif,-0.0016999617,-2.3995097053687107,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdCu4AgSF3_relaxed.cif,-0.8611976,CdCu4AgSF3,3.7,1.6155494421403513
InvDesFlow-AL-DPO,CeGa5Os_relaxed.cif,-0.00068539754,-8.79392955456389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeGa5Os_relaxed.cif,-0.46075258,CeGa5Os,6.285714285714286,3.9897828696482693
InvDesFlow-AL-DPO,CaCe2Sc3N6_relaxed.cif,0.0054696426,6.841114335094656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCe2Sc3N6_relaxed.cif,-1.8003634,CaCe2Sc3N6,6.0,0.0
InvDesFlow-AL-DPO,CeCo2Si_relaxed.cif,0.000296928,-0.8843459770407917,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeCo2Si_relaxed.cif,-0.6091523,CeCo2Si,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Cs2H8O9_relaxed.cif,0.9989414,-2.3571545299389776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2H8O9_relaxed.cif,-1.2139978,Cs2H8O9,1.368421052631579,0.9296590385608259
InvDesFlow-AL-DPO,Ce3In3Sn2_relaxed.cif,0.000921309,-5.222548452151896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3In3Sn2_relaxed.cif,-0.4686829,Ce3In3Sn2,12.0,0.0
InvDesFlow-AL-DPO,Ce5(OsPb)2_relaxed.cif,-0.000101201236,-0.2028976025689348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce5(OsPb)2_relaxed.cif,-0.3145287,Ce5(OsPb)2,3.3333333333333335,1.4907119849998598
InvDesFlow-AL-DPO,CdPd18Pt_relaxed.cif,0.00017150491,-0.1875269620587397,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdPd18Pt_relaxed.cif,-0.039775327,CdPd18Pt,9.75,1.1779218989389746
InvDesFlow-AL-DPO,Cs2BaSrI6_relaxed.cif,1.0005347,-0.4577720365183895,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2BaSrI6_relaxed.cif,-1.7580786,Cs2BaSrI6,4.8,3.919183588453085
InvDesFlow-AL-DPO,CaY2ErCdSn2Au_relaxed.cif,-0.00037303194,-6.314232874531817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaY2ErCdSn2Au_relaxed.cif,-0.7097546,CaY2ErCdSn2Au,7.0,1.5
InvDesFlow-AL-DPO,Ca8In2P_relaxed.cif,-0.002153188,-1.2862325319307909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca8In2P_relaxed.cif,-0.48187256,Ca8In2P,4.0,2.9541957835039856
InvDesFlow-AL-DPO,CaZnNi2_relaxed.cif,-0.0004849285,-1.3669696976157078e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZnNi2_relaxed.cif,-0.29397622,CaZnNi2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Co3Rh5_relaxed.cif,-0.0021430627,-7.299951182154504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co3Rh5_relaxed.cif,-0.0030445904,Co3Rh5,12.0,0.0
InvDesFlow-AL-DPO,CeDy(Cd7Ga)2_relaxed.cif,-0.0015800856,-4.2381568049924046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeDy(Cd7Ga)2_relaxed.cif,-0.19205299,CeDy(Cd7Ga)2,6.0,4.333333333333333
InvDesFlow-AL-DPO,Ca7Er_relaxed.cif,-0.0020484328,-9.573897567578701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ca7Er_relaxed.cif,0.1088649,Ca7Er,12.0,0.0
InvDesFlow-AL-DPO,CaAl4NiIr2_relaxed.cif,-0.00030623004,-1.6301706954505829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAl4NiIr2_relaxed.cif,-0.78539264,CaAl4NiIr2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Ce7Ge5Rh4_relaxed.cif,-0.00024222583,-0.5746532969933611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce7Ge5Rh4_relaxed.cif,-0.80004907,Ce7Ge5Rh4,4.75,1.6770509831248424
InvDesFlow-AL-DPO,CaMgCdSn5_relaxed.cif,-0.00013583899,-0.2957088263036906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaMgCdSn5_relaxed.cif,-0.22137259,CaMgCdSn5,12.0,0.0
InvDesFlow-AL-DPO,CrIrPtRh_relaxed.cif,-0.0013188273,-6.67402747297072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrIrPtRh_relaxed.cif,-0.20430744,CrIrPtRh,12.0,0.0
InvDesFlow-AL-DPO,Ce3InN_relaxed.cif,-0.00082359836,-0.0645863124407106,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3InN_relaxed.cif,-0.84806216,Ce3InN,3.4,3.0066592756745814
InvDesFlow-AL-DPO,Cs11O5_relaxed.cif,0.0013993084,-0.0518220144548986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs11O5_relaxed.cif,-0.66416144,Cs11O5,1.4666666666666666,0.8055363982396381
InvDesFlow-AL-DPO,CaLa_relaxed.cif,-0.001784008,-8.720326738622634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa_relaxed.cif,0.027574554,CaLa,8.0,3.0
InvDesFlow-AL-DPO,Ce(SmIr)2_relaxed.cif,-0.0005008392,-5.5850247389498826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(SmIr)2_relaxed.cif,-0.69869936,Ce(SmIr)2,4.0,1.2649110640673518
InvDesFlow-AL-DPO,CoNiAu2_relaxed.cif,-0.00014376268,-1.4144773002703754,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoNiAu2_relaxed.cif,0.077174574,CoNiAu2,12.0,0.0
InvDesFlow-AL-DPO,Ce2Si2Ru2C_relaxed.cif,0.0003751889,-5.8508493136235454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Si2Ru2C_relaxed.cif,-0.70626783,Ce2Si2Ru2C,2.0,0.7559289460184544
InvDesFlow-AL-DPO,CeAl5Ni_relaxed.cif,-0.0008714646,-2.401396871475319e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeAl5Ni_relaxed.cif,-0.49732727,CeAl5Ni,6.285714285714286,3.989782869648269
InvDesFlow-AL-DPO,Ce2Al5Si7Os4_relaxed.cif,0.0001251623,-9.060044980001022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Al5Si7Os4_relaxed.cif,-0.5040349,Ce2Al5Si7Os4,7.0,2.4037008503093262
InvDesFlow-AL-DPO,CaEuYTm_relaxed.cif,-0.00062802434,-6.57627765156753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaEuYTm_relaxed.cif,-0.045367956,CaEuYTm,12.0,0.0
InvDesFlow-AL-DPO,CaHgH2F5_relaxed.cif,1.001027,-0.2034786540033841,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHgH2F5_relaxed.cif,-2.5952878,CaHgH2F5,2.0,1.7320508075688772
InvDesFlow-AL-DPO,CaLa2SmSe4_relaxed.cif,-0.00023495778,-6.619663781308953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLa2SmSe4_relaxed.cif,-2.1432223,CaLa2SmSe4,6.0,0.0
InvDesFlow-AL-DPO,Cd4In3Hg_relaxed.cif,-0.0027243048,-0.334542756682429,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd4In3Hg_relaxed.cif,-0.017313883,Cd4In3Hg,7.625,1.9324531042175384
InvDesFlow-AL-DPO,CaAs2AuO8_relaxed.cif,0.9994198,-1.9486822308436709,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAs2AuO8_relaxed.cif,-1.6969379,CaAs2AuO8,2.0,1.4142135623730951
InvDesFlow-AL-DPO,CdAsS2_relaxed.cif,0.9984578,-0.3035322724004066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAsS2_relaxed.cif,-0.59249103,CdAsS2,2.375,1.5761900266148114
InvDesFlow-AL-DPO,CaGaCuSn_relaxed.cif,-6.362051e-05,-0.0445391440846138,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGaCuSn_relaxed.cif,-0.41363823,CaGaCuSn,4.5,1.5
InvDesFlow-AL-DPO,Ce3(GePd)4_relaxed.cif,-9.11206e-05,-1.2016853860839157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3(GePd)4_relaxed.cif,-0.8413725,Ce3(GePd)4,6.181818181818182,2.9176011883420387
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InvDesFlow-AL-DPO,CaDyZn4_relaxed.cif,-0.0016828254,-0.0309994624454835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaDyZn4_relaxed.cif,-0.3354485,CaDyZn4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,CaAlCd_relaxed.cif,-0.0004643798,-1.1625193619220725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAlCd_relaxed.cif,-0.3014855,CaAlCd,7.0,2.160246899469287
InvDesFlow-AL-DPO,Cs2La(CdTe2)2_relaxed.cif,0.9991429,-3.3260783147245285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2La(CdTe2)2_relaxed.cif,-1.1619685,Cs2La(CdTe2)2,4.444444444444445,2.8327886186626583
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InvDesFlow-AL-DPO,Ce4Zn4SiSn_relaxed.cif,0.0006123334,-8.370913909653547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4Zn4SiSn_relaxed.cif,-0.44288343,Ce4Zn4SiSn,4.6,2.6532998322843206
InvDesFlow-AL-DPO,CdIn4Hg_relaxed.cif,-0.00096846,-0.0594564267062174,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn4Hg_relaxed.cif,-0.030947715,CdIn4Hg,9.666666666666666,1.2018504251546631
InvDesFlow-AL-DPO,CrIn2_relaxed.cif,0.00036415085,4.166457570545863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrIn2_relaxed.cif,0.286556,CrIn2,6.0,1.4142135623730951
InvDesFlow-AL-DPO,Cs2KNiF4_relaxed.cif,0.99971795,-1.2162060502245754e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2KNiF4_relaxed.cif,-2.4602592,Cs2KNiF4,3.5,2.8722813232690143
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InvDesFlow-AL-DPO,Cs2AuBr_relaxed.cif,-0.0013741292,-0.1600139964720355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2AuBr_relaxed.cif,-1.2111554,Cs2AuBr,6.0,0.0
InvDesFlow-AL-DPO,Cd8Sn_relaxed.cif,-0.00078677386,-0.2924240537373691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd8Sn_relaxed.cif,-0.01917404,Cd8Sn,12.0,0.0
InvDesFlow-AL-DPO,Cd8In5Hg3Bi2_relaxed.cif,-0.002389755,-0.5428486797909509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd8In5Hg3Bi2_relaxed.cif,-0.028016865,Cd8In5Hg3Bi2,8.11111111111111,3.1249691356500517
InvDesFlow-AL-DPO,Cs2CaIn2Br7_relaxed.cif,0.99875975,-1.9529644768137084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2CaIn2Br7_relaxed.cif,-1.642112,Cs2CaIn2Br7,3.0,1.5811388300841898
InvDesFlow-AL-DPO,CdHgPdPb_relaxed.cif,-0.0007384792,-0.609830475051932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdHgPdPb_relaxed.cif,-0.13508566,CdHgPdPb,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Ce3Cd9In2Ga2Sn3H_relaxed.cif,-0.0008737892,-0.0145527243138727,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Cd9In2Ga2Sn3H_relaxed.cif,-0.29997742,Ce3Cd9In2Ga2Sn3H,4.45,3.499642838919423
InvDesFlow-AL-DPO,CeTm2Tl_relaxed.cif,-0.00010700151,-0.7828733713628221,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTm2Tl_relaxed.cif,-0.15420115,CeTm2Tl,12.0,0.0
InvDesFlow-AL-DPO,Cs(SO3)2_relaxed.cif,1.0006468,-2.182034783457206,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs(SO3)2_relaxed.cif,-1.9419999,Cs(SO3)2,2.0,1.5634719199411433
InvDesFlow-AL-DPO,CdGa3AgPt_relaxed.cif,9.4946474e-05,-0.0202988293355658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdGa3AgPt_relaxed.cif,-0.26074007,CdGa3AgPt,4.416666666666667,1.2555432644432805
InvDesFlow-AL-DPO,CoSi2Rh_relaxed.cif,0.00047622994,-1.3358570864954998e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoSi2Rh_relaxed.cif,-0.5079483,CoSi2Rh,8.0,0.0
InvDesFlow-AL-DPO,Ce3Sm3YSe8_relaxed.cif,-0.0019125715,-8.36605562148482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Sm3YSe8_relaxed.cif,-2.1617103,Ce3Sm3YSe8,5.6,0.48989794855663554
InvDesFlow-AL-DPO,CoMo3W_relaxed.cif,-0.0016257465,-9.654251508290117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoMo3W_relaxed.cif,0.023211703,CoMo3W,8.0,0.0
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InvDesFlow-AL-DPO,CaLaMgZn2_relaxed.cif,-0.0011535734,-0.0830006729118886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaMgZn2_relaxed.cif,-0.24862644,CaLaMgZn2,5.6,3.8262252939417984
InvDesFlow-AL-DPO,Co2ReIr_relaxed.cif,-0.0020216517,-0.0660747417466533,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co2ReIr_relaxed.cif,-0.130446,Co2ReIr,12.0,0.0
InvDesFlow-AL-DPO,CoCl4_relaxed.cif,1.0020849,-0.1813309498977494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CoCl4_relaxed.cif,-0.827832,CoCl4,1.6,1.2
InvDesFlow-AL-DPO,CdCuF3_relaxed.cif,-0.0020127743,-1.3309363865023438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdCuF3_relaxed.cif,-2.028699,CdCuF3,4.2,1.9390719429665317
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InvDesFlow-AL-DPO,Ce3CdGa2_relaxed.cif,-0.00029044226,-0.040109983911195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3CdGa2_relaxed.cif,-0.3951453,Ce3CdGa2,11.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,Ce2HgAu_relaxed.cif,-0.00019454956,-0.6215227187505823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2HgAu_relaxed.cif,-0.45485803,Ce2HgAu,8.0,1.0
InvDesFlow-AL-DPO,Cd2GaSn6_relaxed.cif,0.0012042411,-0.0073444112511659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2GaSn6_relaxed.cif,0.029608563,Cd2GaSn6,11.88888888888889,0.31426968052735443
InvDesFlow-AL-DPO,CePrHoMg_relaxed.cif,-0.00065100566,-0.8319484931127997,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePrHoMg_relaxed.cif,0.010843441,CePrHoMg,6.25,0.4330127018922193
InvDesFlow-AL-DPO,CaZn2Cu_relaxed.cif,-0.0018462613,-1.0998875366955782e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZn2Cu_relaxed.cif,-0.24369995,CaZn2Cu,6.5,0.8660254037844386
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InvDesFlow-AL-DPO,CaFeO2_relaxed.cif,0.9962485,-8.60261864135233,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaFeO2_relaxed.cif,-2.3716996,CaFeO2,6.0,0.0
InvDesFlow-AL-DPO,Ce2ScZn5_relaxed.cif,-0.0013888031,-0.7836414367003146,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2ScZn5_relaxed.cif,-0.2929008,Ce2ScZn5,5.75,1.7853571071357126
InvDesFlow-AL-DPO,CeHgH2_relaxed.cif,-0.0011848249,-0.0292206019257714,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHgH2_relaxed.cif,-0.5415226,CeHgH2,3.125,2.027159342528357
InvDesFlow-AL-DPO,CaGd2Mg_relaxed.cif,-0.00052214786,-7.713689790204487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaGd2Mg_relaxed.cif,0.019151062,CaGd2Mg,12.0,0.0
InvDesFlow-AL-DPO,CeSnTe_relaxed.cif,0.0016906783,4.058678526714243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeSnTe_relaxed.cif,-1.1452655,CeSnTe,6.0,2.160246899469287
InvDesFlow-AL-DPO,CeAsSe_relaxed.cif,6.9491565e-05,-1.1199782152821157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeAsSe_relaxed.cif,-1.5740759,CeAsSe,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,CaTl3Hg2_relaxed.cif,-0.0006789714,-0.0155099231267333,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTl3Hg2_relaxed.cif,-0.21469133,CaTl3Hg2,9.0,0.5773502691896257
InvDesFlow-AL-DPO,CaTbNdDyS4_relaxed.cif,-0.0009879395,-9.68378597853718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTbNdDyS4_relaxed.cif,-2.2804973,CaTbNdDyS4,6.0,0.0
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InvDesFlow-AL-DPO,CdAg2Hg_relaxed.cif,-0.00067880005,-0.8310141609014724,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAg2Hg_relaxed.cif,0.014223844,CdAg2Hg,8.0,0.0
InvDesFlow-AL-DPO,CaZnHg_relaxed.cif,-0.0012101829,-9.579442957473742e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaZnHg_relaxed.cif,-0.3816635,CaZnHg,8.0,2.943920288775949
InvDesFlow-AL-DPO,Cr2SiNi2Pd_relaxed.cif,0.00014021248,-0.9545441364799636,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr2SiNi2Pd_relaxed.cif,-0.27571583,Cr2SiNi2Pd,8.166666666666666,3.2871804872193366
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InvDesFlow-AL-DPO,CeN5O14_relaxed.cif,0.99924874,-1.0989439115118431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeN5O14_relaxed.cif,-1.2691106,CeN5O14,1.65,1.2359207094308273
InvDesFlow-AL-DPO,CaCdPd_relaxed.cif,-0.0013596117,-8.371743601020226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaCdPd_relaxed.cif,-0.60094076,CaCdPd,6.333333333333333,2.0548046676563256
InvDesFlow-AL-DPO,CdCuPdPt_relaxed.cif,-0.0010538325,-1.0208178337456005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdCuPdPt_relaxed.cif,-0.23243639,CdCuPdPt,12.0,0.0
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InvDesFlow-AL-DPO,CeHoMgTl3_relaxed.cif,0.00020102039,-0.0415321138809644,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeHoMgTl3_relaxed.cif,-0.2490518,CeHoMgTl3,6.666666666666667,4.678556282539399
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InvDesFlow-AL-DPO,Co5PdPt_relaxed.cif,-0.00014454871,-1.110872792295482e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co5PdPt_relaxed.cif,0.026080847,Co5PdPt,10.714285714285714,1.4846149779161806
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InvDesFlow-AL-DPO,CeTlIn2Au_relaxed.cif,0.00030209124,-5.617821633943702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTlIn2Au_relaxed.cif,-0.3854534,CeTlIn2Au,3.8,2.0396078054371136
InvDesFlow-AL-DPO,CaNd2Cd_relaxed.cif,-0.0004995465,-4.5497341810446014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaNd2Cd_relaxed.cif,-0.14945659,CaNd2Cd,7.0,3.3166247903554
InvDesFlow-AL-DPO,CeMg2CoPb_relaxed.cif,6.118789e-05,-0.0336781115678521,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMg2CoPb_relaxed.cif,-0.18738249,CeMg2CoPb,3.6,4.223742416388575
InvDesFlow-AL-DPO,CrSiRhW8_relaxed.cif,-0.00020814314,-0.0438739721556881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrSiRhW8_relaxed.cif,-0.07372831,CrSiRhW8,6.818181818181818,2.1666136886932703
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InvDesFlow-AL-DPO,Cr2FeIr_relaxed.cif,0.00030318275,-0.0645742168860886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cr2FeIr_relaxed.cif,-0.097726315,Cr2FeIr,10.0,2.1213203435596424
InvDesFlow-AL-DPO,CrPt3_relaxed.cif,-0.0011496618,-7.992169214822797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrPt3_relaxed.cif,-0.22961782,CrPt3,12.0,0.0
InvDesFlow-AL-DPO,Cd2CuNiB2_relaxed.cif,-0.0010851659,-1.962771256115598,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd2CuNiB2_relaxed.cif,-0.052879423,Cd2CuNiB2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,CePr(SnHg2)2_relaxed.cif,-0.001487717,-0.0112552486089723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CePr(SnHg2)2_relaxed.cif,-0.46573147,CePr(SnHg2)2,11.875,0.33071891388307384
InvDesFlow-AL-DPO,CeNdTiSeO4_relaxed.cif,0.0012653545,-0.4458828641411431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNdTiSeO4_relaxed.cif,-3.4478273,CeNdTiSeO4,3.625,1.996089927833914
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InvDesFlow-AL-DPO,CeInGa4_relaxed.cif,-0.00022482127,-0.3467405460229142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeInGa4_relaxed.cif,-0.4006546,CeInGa4,6.333333333333333,4.027681991198191
InvDesFlow-AL-DPO,CaP(H4I)2_relaxed.cif,0.99805415,-0.7141272455094644,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaP(H4I)2_relaxed.cif,-0.3903445,CaP(H4I)2,1.8333333333333333,1.6749792701868151
InvDesFlow-AL-DPO,Ce2Zn3Si_relaxed.cif,-0.0005344972,-0.9832561711889992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Zn3Si_relaxed.cif,-0.44638205,Ce2Zn3Si,6.0,4.242640687119285
InvDesFlow-AL-DPO,CdIn9Hg2_relaxed.cif,-0.00014726818,-0.2776837076977762,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn9Hg2_relaxed.cif,0.00022156537,CdIn9Hg2,12.0,0.0
InvDesFlow-AL-DPO,CaScCl6_relaxed.cif,0.99909914,-0.3559348980909759,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaScCl6_relaxed.cif,-2.46127,CaScCl6,2.25,2.165063509461097
InvDesFlow-AL-DPO,CaDy2TlN_relaxed.cif,-4.596263e-05,-6.443910559730308e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaDy2TlN_relaxed.cif,-0.9381678,CaDy2TlN,4.8,3.919183588453085
InvDesFlow-AL-DPO,CaHNClO6_relaxed.cif,0.9996524,-3.2318945987240624,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHNClO6_relaxed.cif,-1.340165,CaHNClO6,1.8,1.661324772583615
InvDesFlow-AL-DPO,Cd7Hg2_relaxed.cif,-0.0019609705,-0.2537172412040568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7Hg2_relaxed.cif,-0.021219939,Cd7Hg2,10.222222222222221,2.298684540619689
InvDesFlow-AL-DPO,Ce5MnTl4_relaxed.cif,-0.0012097657,-2.1783769562291893,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce5MnTl4_relaxed.cif,-0.15491433,Ce5MnTl4,10.0,3.22490309931942
InvDesFlow-AL-DPO,Co9Ni_relaxed.cif,-0.0017910004,-7.07977385043873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Co9Ni_relaxed.cif,0.020605132,Co9Ni,12.0,0.0
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InvDesFlow-AL-DPO,CeTl2Br5_relaxed.cif,0.9978454,-0.1428521844527824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTl2Br5_relaxed.cif,-1.7168984,CeTl2Br5,3.125,1.8666480653835098
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InvDesFlow-AL-DPO,CdPS4_relaxed.cif,0.9987885,-1.915679884732669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdPS4_relaxed.cif,-0.70005465,CdPS4,2.0,1.4142135623730951
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InvDesFlow-AL-DPO,Cd5InAu3_relaxed.cif,-0.0013314411,-0.0764749768091832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5InAu3_relaxed.cif,-0.13935012,Cd5InAu3,8.555555555555555,2.1140330656044943
InvDesFlow-AL-DPO,CrInRh2_relaxed.cif,-0.0013223924,-1.3474210649720644,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrInRh2_relaxed.cif,-0.26092857,CrInRh2,8.5,0.5
InvDesFlow-AL-DPO,CeTl3Ag2Cl9_relaxed.cif,1.0003499,-0.2125044137798154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeTl3Ag2Cl9_relaxed.cif,-1.5593327,CeTl3Ag2Cl9,2.8666666666666667,1.5860503004493758
InvDesFlow-AL-DPO,CeMgSnHg_relaxed.cif,-0.0011841394,-1.542199153781706,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeMgSnHg_relaxed.cif,-0.39387995,CeMgSnHg,8.25,2.8613807855648994
InvDesFlow-AL-DPO,CaAl4Cd2Ga_relaxed.cif,-0.00019066036,-0.51321754343545,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAl4Cd2Ga_relaxed.cif,-0.15847684,CaAl4Cd2Ga,5.75,3.4550687402713134
InvDesFlow-AL-DPO,Cd3GeAu4_relaxed.cif,-0.00015962869,-0.1947377523021244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3GeAu4_relaxed.cif,-0.13059635,Cd3GeAu4,7.25,1.299038105676658
InvDesFlow-AL-DPO,CaLaCe_relaxed.cif,-0.0019906275,-0.0734882446173823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaLaCe_relaxed.cif,0.1383639,CaLaCe,10.666666666666666,1.8856180831641267
InvDesFlow-AL-DPO,CdInPd3_relaxed.cif,-0.00061500445,2.470862743393376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdInPd3_relaxed.cif,-0.45931247,CdInPd3,9.6,1.9595917942265424
InvDesFlow-AL-DPO,Cs2B(SF2)2_relaxed.cif,0.9994798,-0.7466900489306849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cs2B(SF2)2_relaxed.cif,-2.518773,Cs2B(SF2)2,2.2222222222222223,1.8121673811444545
InvDesFlow-AL-DPO,CdAg2Sn_relaxed.cif,-0.00015731156,4.904956446508455e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAg2Sn_relaxed.cif,0.005169973,CdAg2Sn,8.0,1.4142135623730951
InvDesFlow-AL-DPO,Cd7Hg8_relaxed.cif,-0.0012254193,-0.2700786473826803,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7Hg8_relaxed.cif,-0.042143136,Cd7Hg8,6.733333333333333,1.339983416149452
InvDesFlow-AL-DPO,Ce9Co8Sn_relaxed.cif,-0.0015336797,-0.0743029289934318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce9Co8Sn_relaxed.cif,-0.27825165,Ce9Co8Sn,1.4444444444444444,0.9558139185602919
InvDesFlow-AL-DPO,Ce2Sn3Ru_relaxed.cif,-4.690513e-05,-9.215055270828624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2Sn3Ru_relaxed.cif,-0.6057935,Ce2Sn3Ru,2.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,CdAg7_relaxed.cif,5.9887767e-05,-7.81764534762824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdAg7_relaxed.cif,0.009590805,CdAg7,12.0,0.0
InvDesFlow-AL-DPO,CrFe2Rh_relaxed.cif,-0.0003279969,-0.1268643227081785,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrFe2Rh_relaxed.cif,-0.007271692,CrFe2Rh,9.75,1.299038105676658
InvDesFlow-AL-DPO,Cd3F7_relaxed.cif,0.99825037,-1.135969991000036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3F7_relaxed.cif,-2.3599803,Cd3F7,4.2,1.8867962264113207
InvDesFlow-AL-DPO,CeYZnAu3_relaxed.cif,0.00035772473,-0.0194992663549334,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeYZnAu3_relaxed.cif,-0.72824895,CeYZnAu3,6.166666666666667,4.13991411612474
InvDesFlow-AL-DPO,Ce3Pr(SmSe3)2_relaxed.cif,-0.0015019439,-8.417042909148395e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce3Pr(SmSe3)2_relaxed.cif,-2.0751162,Ce3Pr(SmSe3)2,6.0,0.0
InvDesFlow-AL-DPO,CaErHg2_relaxed.cif,-0.0010712221,-5.7582939136874295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaErHg2_relaxed.cif,-0.51328564,CaErHg2,8.0,0.0
InvDesFlow-AL-DPO,Cd7In4Pb_relaxed.cif,-0.0022173077,-0.0110538318710467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd7In4Pb_relaxed.cif,-0.0074211955,Cd7In4Pb,12.0,0.0
InvDesFlow-AL-DPO,CeNdRu_relaxed.cif,-0.00046256185,-0.1676474901796723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CeNdRu_relaxed.cif,-0.30176318,CeNdRu,1.0,0.0
InvDesFlow-AL-DPO,Ce2GaAs2Pd5_relaxed.cif,-5.1867217e-05,-5.964258594217721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2GaAs2Pd5_relaxed.cif,-0.8790684,Ce2GaAs2Pd5,9.0,2.6832815729997477
InvDesFlow-AL-DPO,Ce2ErTl2Hg2Pd_relaxed.cif,-0.00087690726,-0.0243973314879857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2ErTl2Hg2Pd_relaxed.cif,-0.4460887,Ce2ErTl2Hg2Pd,6.375,3.42554740151118
InvDesFlow-AL-DPO,Ce(BRu)2_relaxed.cif,-0.0011869967,-4.5578968441474754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce(BRu)2_relaxed.cif,-0.5441799,Ce(BRu)2,6.8,5.6
InvDesFlow-AL-DPO,Ce4MgZn5_relaxed.cif,-0.0012200773,-1.5585550236280268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4MgZn5_relaxed.cif,-0.23133047,Ce4MgZn5,11.4,0.9165151389911681
InvDesFlow-AL-DPO,CaTmTlPt_relaxed.cif,-0.0015659891,-0.0024851525639783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaTmTlPt_relaxed.cif,-0.8131052,CaTmTlPt,7.5,3.774917217635375
InvDesFlow-AL-DPO,Ce2YTm6S11_relaxed.cif,0.9993783,-1.0783717011457065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce2YTm6S11_relaxed.cif,-2.3220313,Ce2YTm6S11,4.75,1.0428326807307104
InvDesFlow-AL-DPO,CaAl2_relaxed.cif,-0.0009942874,-1.1452842690003789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaAl2_relaxed.cif,-0.29374304,CaAl2,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Cd6AgAu_relaxed.cif,-0.0013371371,-0.4619787402439127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd6AgAu_relaxed.cif,-0.058184937,Cd6AgAu,11.0,1.0
InvDesFlow-AL-DPO,CaPrDy2_relaxed.cif,-0.0015453137,-3.5746782345991994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaPrDy2_relaxed.cif,0.028211385,CaPrDy2,12.0,0.0
InvDesFlow-AL-DPO,Cd3H10O7_relaxed.cif,0.9977739,-0.2489725937680878,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd3H10O7_relaxed.cif,-1.2662519,Cd3H10O7,1.25,0.698212002188447
InvDesFlow-AL-DPO,Cd5Ag2(TeAu)6_relaxed.cif,0.99839664,-0.0130163620269389,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Cd5Ag2(TeAu)6_relaxed.cif,-0.22506835,Cd5Ag2(TeAu)6,5.105263157894737,1.372463664253189
InvDesFlow-AL-DPO,CrCoReIr_relaxed.cif,-0.0007481985,-0.0635562070089144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CrCoReIr_relaxed.cif,-0.14717771,CrCoReIr,11.5,0.8660254037844386
InvDesFlow-AL-DPO,CaHoTl2_relaxed.cif,-0.0013964474,-4.7762363109830846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CaHoTl2_relaxed.cif,-0.3582447,CaHoTl2,8.0,0.0
InvDesFlow-AL-DPO,Ce4P3Se_relaxed.cif,-0.0014061257,-7.428402310027988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/Ce4P3Se_relaxed.cif,-1.6349595,Ce4P3Se,6.0,0.0
InvDesFlow-AL-DPO,CdIn8Bi3_relaxed.cif,-0.0010078549,-0.0253761012879612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu0_part1/CdIn8Bi3_relaxed.cif,-0.05026813,CdIn8Bi3,10.0,2.0816659994661326
InvDesFlow-AL-DPO,SbHC3O11_relaxed.cif,0.9974762,-0.8404708456860482,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbHC3O11_relaxed.cif,-1.4724228,SbHC3O11,1.875,1.4086784586980805
InvDesFlow-AL-DPO,Sr2YCd2_relaxed.cif,-0.001997456,-3.899918388448256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2YCd2_relaxed.cif,-0.25924152,Sr2YCd2,4.6,1.9595917942265424
InvDesFlow-AL-DPO,Ru4PtRh_relaxed.cif,-0.0004579872,-5.439229281739349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Ru4PtRh_relaxed.cif,0.01794152,Ru4PtRh,12.0,0.0
InvDesFlow-AL-DPO,Sr2ZnH2F4_relaxed.cif,0.9988512,-4.265002602947771,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2ZnH2F4_relaxed.cif,-2.8215144,Sr2ZnH2F4,4.0,2.449489742783178
InvDesFlow-AL-DPO,SrCaI4_relaxed.cif,1.0019255,-0.0566087364934182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaI4_relaxed.cif,-1.6371846,SrCaI4,4.0,1.5275252316519468
InvDesFlow-AL-DPO,ScVPdRu_relaxed.cif,-0.00017160922,-1.195488964565416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScVPdRu_relaxed.cif,-0.5099237,ScVPdRu,8.0,0.0
InvDesFlow-AL-DPO,Sr3(SnPd2)2_relaxed.cif,0.00028504804,-5.57231586152198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3(SnPd2)2_relaxed.cif,-0.7701932,Sr3(SnPd2)2,4.666666666666667,1.1547005383792515
InvDesFlow-AL-DPO,SrLiZrSe3_relaxed.cif,1.0002179,-0.7640887776217647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiZrSe3_relaxed.cif,-1.7681807,SrLiZrSe3,3.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,Sr2Cd2Pt_relaxed.cif,-0.00076944754,-0.0238403457186625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cd2Pt_relaxed.cif,-0.59010035,Sr2Cd2Pt,4.4,2.1071307505705477
InvDesFlow-AL-DPO,Sr2NbNiO6_relaxed.cif,0.30134717,-1.650986084404442,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2NbNiO6_relaxed.cif,-2.7626579,Sr2NbNiO6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Sm8SiGeTe5As_relaxed.cif,0.00052297115,-5.770082792470685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8SiGeTe5As_relaxed.cif,-1.4476558,Sm8SiGeTe5As,5.375,0.8569568250501305
InvDesFlow-AL-DPO,RbMnRuN6_relaxed.cif,0.0005366951,-2.298167979466206,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMnRuN6_relaxed.cif,-0.0016633868,RbMnRuN6,2.0,2.211083193570267
InvDesFlow-AL-DPO,SrGa2HgPt_relaxed.cif,0.0002602078,-0.7850301539368324,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGa2HgPt_relaxed.cif,-0.60935056,SrGa2HgPt,5.0,3.687817782917155
InvDesFlow-AL-DPO,Sr3Tl2(Ag2Sn)2_relaxed.cif,-0.0014289767,-0.6518501902932748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Tl2(Ag2Sn)2_relaxed.cif,-0.37806028,Sr3Tl2(Ag2Sn)2,5.454545454545454,2.775334094995227
InvDesFlow-AL-DPO,SmHoAgHg_relaxed.cif,-0.00036791712,-5.927705389233397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoAgHg_relaxed.cif,-0.38097787,SmHoAgHg,8.0,0.0
InvDesFlow-AL-DPO,Sr3In4Sn9Bi2_relaxed.cif,-7.0631504e-06,-0.2145659037119825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3In4Sn9Bi2_relaxed.cif,-0.2763175,Sr3In4Sn9Bi2,4.944444444444445,1.3933262448871613
InvDesFlow-AL-DPO,SrGa2SnI6_relaxed.cif,1.0017645,-0.2241393480417585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGa2SnI6_relaxed.cif,-0.9321257,SrGa2SnI6,4.4,1.0198039027185568
InvDesFlow-AL-DPO,SmBiSe3_relaxed.cif,0.9990506,-4.9081695717932296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmBiSe3_relaxed.cif,-1.1742145,SmBiSe3,5.8,1.32664991614216
InvDesFlow-AL-DPO,SmYTlRh_relaxed.cif,-0.00074495375,-0.878449612547147,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYTlRh_relaxed.cif,-0.6012868,SmYTlRh,7.25,3.112474899497183
InvDesFlow-AL-DPO,Sc2Cr3Ir_relaxed.cif,-0.0031244084,6.068617556715758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Cr3Ir_relaxed.cif,-0.35630623,Sc2Cr3Ir,8.0,5.0
InvDesFlow-AL-DPO,SnHPbO3_relaxed.cif,0.9987892,-9.907639941594484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHPbO3_relaxed.cif,-1.5189748,SnHPbO3,2.3333333333333335,1.9720265943665387
InvDesFlow-AL-DPO,ScTeAs_relaxed.cif,0.99327767,-1.3114036381832548,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTeAs_relaxed.cif,-1.0592078,ScTeAs,6.666666666666667,1.8856180831641267
InvDesFlow-AL-DPO,RbNa4Zn3F12_relaxed.cif,0.9974886,-0.9433079322311854,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa4Zn3F12_relaxed.cif,-2.797368,RbNa4Zn3F12,3.0,2.898275349237888
InvDesFlow-AL-DPO,Sn5Te4S_relaxed.cif,0.9985206,-0.3117489755819356,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn5Te4S_relaxed.cif,-0.42485008,Sn5Te4S,3.8,1.98997487421324
InvDesFlow-AL-DPO,Sr2HgHF8_relaxed.cif,1.0016122,-0.1778765566805021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2HgHF8_relaxed.cif,-3.0144742,Sr2HgHF8,2.8333333333333335,2.5110865288865605
InvDesFlow-AL-DPO,SrAg2(BiO3)2_relaxed.cif,0.99958503,-0.0395731690961664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAg2(BiO3)2_relaxed.cif,-1.5160704,SrAg2(BiO3)2,3.5454545454545454,1.5587661999529316
InvDesFlow-AL-DPO,RbNaI2_relaxed.cif,0.9984127,-1.1233099928819113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaI2_relaxed.cif,-1.5094811,RbNaI2,4.5,1.5
InvDesFlow-AL-DPO,ScCd8_relaxed.cif,-0.0024331436,-1.0938961739286185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCd8_relaxed.cif,-0.12732577,ScCd8,11.555555555555555,0.8314794192830981
InvDesFlow-AL-DPO,Sr2La6IrAu_relaxed.cif,-0.00054929033,-0.0251147183094367,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2La6IrAu_relaxed.cif,-0.37974828,Sr2La6IrAu,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr2TlCd7_relaxed.cif,-0.0017542951,-0.2061876494513205,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TlCd7_relaxed.cif,-0.26344413,Sr2TlCd7,7.0,2.3664319132398464
InvDesFlow-AL-DPO,SrAlCuSi2_relaxed.cif,0.00058314577,-0.0260459437341933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAlCuSi2_relaxed.cif,-0.33977258,SrAlCuSi2,6.8,4.621688003316537
InvDesFlow-AL-DPO,ScAgPt2_relaxed.cif,-6.2808394e-05,-7.451902948322644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAgPt2_relaxed.cif,-0.8248075,ScAgPt2,12.0,0.0
InvDesFlow-AL-DPO,Sc4O_relaxed.cif,-0.0027772188,-0.393300336151645,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4O_relaxed.cif,-1.3726531,Sc4O,2.4,1.8547236990991407
InvDesFlow-AL-DPO,SrLi2AlAu4_relaxed.cif,-0.0012970567,-6.637617995855068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2AlAu4_relaxed.cif,-0.619424,SrLi2AlAu4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Sm6AgBi2_relaxed.cif,0.00053795055,-5.0084980374635984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6AgBi2_relaxed.cif,-0.4795289,Sm6AgBi2,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,ScFe4Sb_relaxed.cif,0.00105609,-8.226886479550824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScFe4Sb_relaxed.cif,-0.21218385,ScFe4Sb,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Sr2MgAl(GaAg)3_relaxed.cif,-0.0016159676,-5.215016322415919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgAl(GaAg)3_relaxed.cif,-0.35323995,Sr2MgAl(GaAg)3,6.0,3.03315017762062
InvDesFlow-AL-DPO,SmNiP_relaxed.cif,-0.00082816556,-1.510430902153216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmNiP_relaxed.cif,-1.1788406,SmNiP,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sn7Hg3_relaxed.cif,-0.0015017241,-0.121963020632696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn7Hg3_relaxed.cif,0.014779866,Sn7Hg3,8.2,1.8867962264113207
InvDesFlow-AL-DPO,RbNa3Cd4F12_relaxed.cif,0.9992856,-0.0638369377958846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa3Cd4F12_relaxed.cif,-2.7037256,RbNa3Cd4F12,4.2,2.1354156504062622
InvDesFlow-AL-DPO,RbNa4(HfS3)2_relaxed.cif,0.99943054,-0.2701345322209237,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa4(HfS3)2_relaxed.cif,-1.6524856,RbNa4(HfS3)2,2.923076923076923,1.5913969896597846
InvDesFlow-AL-DPO,RbNaSn2F6_relaxed.cif,1.0012629,-0.4131945052306205,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaSn2F6_relaxed.cif,-2.7771099,RbNaSn2F6,2.7,1.7916472867168918
InvDesFlow-AL-DPO,SnPd2Se3_relaxed.cif,0.00042015687,-5.261657180978224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnPd2Se3_relaxed.cif,-0.5986585,SnPd2Se3,4.0,1.224744871391589
InvDesFlow-AL-DPO,SrAsPd_relaxed.cif,-4.2565167e-05,-6.06990173619726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAsPd_relaxed.cif,-0.9920943,SrAsPd,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sm3Tm5In2_relaxed.cif,0.00016284734,-0.36960432430483,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Tm5In2_relaxed.cif,-0.18035589,Sm3Tm5In2,11.2,0.9797958971132712
InvDesFlow-AL-DPO,SnH3SN_relaxed.cif,1.0002912,-0.9733553582395302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnH3SN_relaxed.cif,-0.4193823,SnH3SN,1.4166666666666667,0.8620067027323832
InvDesFlow-AL-DPO,SmHoAs2_relaxed.cif,-0.0019836947,-6.115570842507711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoAs2_relaxed.cif,-1.4961197,SmHoAs2,6.0,0.0
InvDesFlow-AL-DPO,SmHo3TmIn_relaxed.cif,-0.00019612163,-0.5099174588674835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo3TmIn_relaxed.cif,-0.15074518,SmHo3TmIn,11.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,Sm2NiRh_relaxed.cif,-0.0007071234,-0.0257440561456867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2NiRh_relaxed.cif,-0.5572598,Sm2NiRh,6.5,0.5
InvDesFlow-AL-DPO,SrMgMnH6_relaxed.cif,0.996732,-0.1077446301141429,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgMnH6_relaxed.cif,-0.42133996,SrMgMnH6,2.6666666666666665,2.7487370837451075
InvDesFlow-AL-DPO,SrNdAg2_relaxed.cif,-0.0003077723,-6.772652221668169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrNdAg2_relaxed.cif,-0.24629158,SrNdAg2,8.0,0.0
InvDesFlow-AL-DPO,Sr(GaCu)2_relaxed.cif,-0.0009940267,-0.2473254950786109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(GaCu)2_relaxed.cif,-0.32610717,Sr(GaCu)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,SmCdAg_relaxed.cif,-0.00031318516,-1.0261807434137098e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCdAg_relaxed.cif,-0.3143602,SmCdAg,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,SrCd(GaIr)2_relaxed.cif,-0.000915993,-8.109726215106823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd(GaIr)2_relaxed.cif,-0.4222921,SrCd(GaIr)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,SmDy2MgHg4_relaxed.cif,-0.0016390122,-2.36731556658853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy2MgHg4_relaxed.cif,-0.45449626,SmDy2MgHg4,7.5,0.5
InvDesFlow-AL-DPO,Sc4Tl2ZnAg_relaxed.cif,-0.0010118894,-7.05754647406498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4Tl2ZnAg_relaxed.cif,-0.32557106,Sc4Tl2ZnAg,7.75,0.4330127018922193
InvDesFlow-AL-DPO,ScFeCoP2_relaxed.cif,-0.00054708496,-0.1478936170164616,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScFeCoP2_relaxed.cif,-0.9779142,ScFeCoP2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sn5Au_relaxed.cif,0.0008269921,-0.4769772049430015,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn5Au_relaxed.cif,-0.06835811,Sn5Au,5.166666666666667,1.9507833184532708
InvDesFlow-AL-DPO,SrBi2_relaxed.cif,0.00094009563,-6.566983488778747e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrBi2_relaxed.cif,-0.5847247,SrBi2,8.0,1.632993161855452
InvDesFlow-AL-DPO,SiNi2Pd3_relaxed.cif,0.0004982427,-1.0690995982573277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiNi2Pd3_relaxed.cif,-0.4101272,SiNi2Pd3,7.333333333333333,2.494438257849294
InvDesFlow-AL-DPO,Sc8As3CS3_relaxed.cif,-0.0015377589,-1.9046168987915124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc8As3CS3_relaxed.cif,-1.5790955,Sc8As3CS3,4.0,2.449489742783178
InvDesFlow-AL-DPO,SrPr(TlCd)2_relaxed.cif,-0.0011638775,-4.9361221718584175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPr(TlCd)2_relaxed.cif,-0.35490125,SrPr(TlCd)2,6.333333333333333,4.027681991198191
InvDesFlow-AL-DPO,SmErSe2_relaxed.cif,-0.0011718795,-1.085901360588282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErSe2_relaxed.cif,-1.9615383,SmErSe2,6.0,0.0
InvDesFlow-AL-DPO,Sc3ZnAu4_relaxed.cif,2.4989247e-05,-0.0263530052569379,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3ZnAu4_relaxed.cif,-0.751196,Sc3ZnAu4,8.0,0.0
InvDesFlow-AL-DPO,SmSiNi_relaxed.cif,-0.0004191734,-7.885050407176788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSiNi_relaxed.cif,-0.7626573,SmSiNi,5.333333333333333,1.885618083164127
InvDesFlow-AL-DPO,Sm2AsPb_relaxed.cif,-0.0005168095,-1.3855793272606125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2AsPb_relaxed.cif,-1.0243282,Sm2AsPb,4.5,1.5
InvDesFlow-AL-DPO,SrLiCuS2_relaxed.cif,1.000825,-1.618884615782231e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiCuS2_relaxed.cif,-1.5041738,SrLiCuS2,2.8,1.9390719429665317
InvDesFlow-AL-DPO,Sm2YTm3SbAs4P_relaxed.cif,-0.0010686144,-8.19000769790634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2YTm3SbAs4P_relaxed.cif,-1.4722224,Sm2YTm3SbAs4P,6.0,0.0
InvDesFlow-AL-DPO,RbSrBiBr6_relaxed.cif,0.9976051,-0.1981750285712152,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSrBiBr6_relaxed.cif,-1.8415442,RbSrBiBr6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,RbSnAsAuS6_relaxed.cif,1.0004781,-0.182017105234282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSnAsAuS6_relaxed.cif,-0.73687434,RbSnAsAuS6,2.6,1.6248076809271923
InvDesFlow-AL-DPO,SiGe2Se5_relaxed.cif,1.000372,-0.3147578813490641,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiGe2Se5_relaxed.cif,-0.37882572,SiGe2Se5,2.375,0.9921567416492215
InvDesFlow-AL-DPO,Sr(HgAu)6_relaxed.cif,0.0013275035,-5.546429929508789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(HgAu)6_relaxed.cif,-0.1633299,Sr(HgAu)6,8.615384615384615,1.7337581030130225
InvDesFlow-AL-DPO,SrIn(BO3)2_relaxed.cif,1.0022236,-2.3492560330956734e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn(BO3)2_relaxed.cif,-2.77923,SrIn(BO3)2,2.4,1.9595917942265424
InvDesFlow-AL-DPO,Sc2O_relaxed.cif,-0.0014099292,-0.0310503409132508,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2O_relaxed.cif,-2.312336,Sc2O,4.0,1.632993161855452
InvDesFlow-AL-DPO,RbSbSe2_relaxed.cif,0.9977462,-1.053686580281062,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSbSe2_relaxed.cif,-0.84511304,RbSbSe2,3.5,1.8027756377319946
InvDesFlow-AL-DPO,Sr4RhAuBr2_relaxed.cif,-0.0014317743,-7.584188587359392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4RhAuBr2_relaxed.cif,-1.2806679,Sr4RhAuBr2,4.5,1.5
InvDesFlow-AL-DPO,SrLiDyHg_relaxed.cif,-0.0022062138,-5.8525532684018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiDyHg_relaxed.cif,-0.21386583,SrLiDyHg,8.0,0.0
InvDesFlow-AL-DPO,ScTlCdAu_relaxed.cif,-0.00037434697,-0.632576927600536,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTlCdAu_relaxed.cif,-0.36636937,ScTlCdAu,12.0,0.0
InvDesFlow-AL-DPO,SmTmGa2_relaxed.cif,-0.0010170303,-5.78014430486148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmGa2_relaxed.cif,-0.5995811,SmTmGa2,8.0,0.0
InvDesFlow-AL-DPO,SrGaAg2H_relaxed.cif,-0.0011759736,-1.807668876572328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGaAg2H_relaxed.cif,-0.34715635,SrGaAg2H,2.8,1.9390719429665317
InvDesFlow-AL-DPO,SrCaZnF6_relaxed.cif,0.99984884,-1.2883344269707753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaZnF6_relaxed.cif,-3.6793633,SrCaZnF6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,SrMgHg5Pb7_relaxed.cif,-0.0029336214,-0.1991329200680336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgHg5Pb7_relaxed.cif,-0.14818195,SrMgHg5Pb7,8.0,1.4142135623730951
InvDesFlow-AL-DPO,Sm3Ho3ErSe8_relaxed.cif,-0.0016298555,-1.3393838197171214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Ho3ErSe8_relaxed.cif,-2.088367,Sm3Ho3ErSe8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Sc3NiSe6_relaxed.cif,-0.0016216524,-0.0855781242226935,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3NiSe6_relaxed.cif,-1.5435295,Sc3NiSe6,4.2,1.469693845669907
InvDesFlow-AL-DPO,SmTaAs_relaxed.cif,0.00089108944,-7.793736351787794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTaAs_relaxed.cif,-0.8287324,SmTaAs,7.0,1.4142135623730951
InvDesFlow-AL-DPO,Sr3LiY3Se8_relaxed.cif,0.99680614,-6.79871802516806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3LiY3Se8_relaxed.cif,-2.0840073,Sr3LiY3Se8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Sr2In3Au2_relaxed.cif,-0.0002521947,-3.0925172358235534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2In3Au2_relaxed.cif,-0.5845444,Sr2In3Au2,5.714285714285714,1.5779087167410373
InvDesFlow-AL-DPO,SrLa2InRu_relaxed.cif,-0.0010302216,-1.0089797161851346,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa2InRu_relaxed.cif,-0.35121745,SrLa2InRu,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr2LiIrO6_relaxed.cif,0.0007227659,-1.3483508257351696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiIrO6_relaxed.cif,-2.2548685,Sr2LiIrO6,4.0,2.5298221281347035
InvDesFlow-AL-DPO,SnBiPt2_relaxed.cif,-0.00014901161,-5.63490034055668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnBiPt2_relaxed.cif,-0.4645139,SnBiPt2,7.0,1.0
InvDesFlow-AL-DPO,SrLi2HfF8_relaxed.cif,1.0017818,-0.035842024995127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2HfF8_relaxed.cif,-3.8970373,SrLi2HfF8,3.0,2.449489742783178
InvDesFlow-AL-DPO,SrLiGa3_relaxed.cif,-0.0025747865,-0.0267360022793905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiGa3_relaxed.cif,-0.44894052,SrLiGa3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm2HoAu2_relaxed.cif,0.00017891079,-4.574960577655167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2HoAu2_relaxed.cif,-0.67223704,Sm2HoAu2,4.6,1.2
InvDesFlow-AL-DPO,SrLuRh4_relaxed.cif,-0.0020122677,-0.0630904312200966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLuRh4_relaxed.cif,-0.5377258,SrLuRh4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Sc4TlCd_relaxed.cif,-0.0018500723,-0.0552716764056529,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4TlCd_relaxed.cif,-0.2158082,Sc4TlCd,8.833333333333334,2.034425935955617
InvDesFlow-AL-DPO,SnHg3Pt2_relaxed.cif,1.0251999e-05,-7.357699982039923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHg3Pt2_relaxed.cif,-0.19276237,SnHg3Pt2,5.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,RePdPt_relaxed.cif,-0.0008180849,-1.541485949236593,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RePdPt_relaxed.cif,-0.08680991,RePdPt,12.0,0.0
InvDesFlow-AL-DPO,SrDyGa_relaxed.cif,-0.0014121756,-0.0353527673955271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrDyGa_relaxed.cif,-0.3524571,SrDyGa,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,RbTeF5_relaxed.cif,1.0022635,-1.1312342136627458,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTeF5_relaxed.cif,-2.73483,RbTeF5,2.4285714285714284,2.321153829895989
InvDesFlow-AL-DPO,Sm2In4Co3_relaxed.cif,-0.0006086789,-0.4521917748436712,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2In4Co3_relaxed.cif,-0.1984767,Sm2In4Co3,3.7777777777777777,1.8724777273725242
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InvDesFlow-AL-DPO,RbSb2(PbAu)2_relaxed.cif,-0.00051921606,-0.0791284083548822,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSb2(PbAu)2_relaxed.cif,-0.2892148,RbSb2(PbAu)2,4.285714285714286,1.4846149779161804
InvDesFlow-AL-DPO,Sm2AsI_relaxed.cif,-0.0010199323,-0.0488468938041315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2AsI_relaxed.cif,-1.4295118,Sm2AsI,4.5,1.5
InvDesFlow-AL-DPO,Sc2HgPt_relaxed.cif,-0.00094242394,-4.901879033854778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2HgPt_relaxed.cif,-0.82267654,Sc2HgPt,8.0,0.0
InvDesFlow-AL-DPO,Sm2Y2TlSe_relaxed.cif,0.000267677,-0.0131459070184078,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Y2TlSe_relaxed.cif,-0.86059725,Sm2Y2TlSe,4.166666666666667,1.674979270186815
InvDesFlow-AL-DPO,SmTmIr_relaxed.cif,-0.00038477033,-6.63592633870396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmIr_relaxed.cif,-0.7288796,SmTmIr,3.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,Sb3H4N_relaxed.cif,1.0019244,-0.4395704662782018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb3H4N_relaxed.cif,-0.015309036,Sb3H4N,2.0,1.5
InvDesFlow-AL-DPO,ScTl3Sn4_relaxed.cif,-0.00018691272,-1.066379706281256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTl3Sn4_relaxed.cif,-0.10378326,ScTl3Sn4,9.0,2.0
InvDesFlow-AL-DPO,Sm(Cu3Ge)2_relaxed.cif,-0.00039458275,-4.182427080601401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(Cu3Ge)2_relaxed.cif,-0.2814511,Sm(Cu3Ge)2,7.333333333333333,3.2317865716108862
InvDesFlow-AL-DPO,Sr(CuAs)2_relaxed.cif,-0.00031092763,-1.601763397304678,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(CuAs)2_relaxed.cif,-0.57405317,Sr(CuAs)2,4.8,1.6000000000000003
InvDesFlow-AL-DPO,Sm2GaPt2_relaxed.cif,-0.0013743937,-6.469359165437118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2GaPt2_relaxed.cif,-1.0734704,Sm2GaPt2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,SrCa2(CuSb)2_relaxed.cif,-0.00035069138,-1.0121439068113541e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2(CuSb)2_relaxed.cif,-0.71580505,SrCa2(CuSb)2,5.142857142857143,3.0904725218262765
InvDesFlow-AL-DPO,SmDyInHg_relaxed.cif,-0.0014042854,-1.975069349190237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyInHg_relaxed.cif,-0.47250226,SmDyInHg,8.0,0.0
InvDesFlow-AL-DPO,Sc3Te2S_relaxed.cif,-0.0012772679,-9.337175910178337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Te2S_relaxed.cif,-1.6234263,Sc3Te2S,3.8333333333333335,1.950783318453271
InvDesFlow-AL-DPO,ScZnAgHRh_relaxed.cif,-0.0010434464,-5.754245871937584,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScZnAgHRh_relaxed.cif,-0.5010833,ScZnAgHRh,3.2,2.4000000000000004
InvDesFlow-AL-DPO,Sr2DyPtO6_relaxed.cif,0.0005621463,-0.4468966239735322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2DyPtO6_relaxed.cif,-2.6774733,Sr2DyPtO6,2.4,1.9595917942265424
InvDesFlow-AL-DPO,Sn10Se3_relaxed.cif,-1.617521e-05,-0.8571516938865896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn10Se3_relaxed.cif,-0.30089787,Sn10Se3,4.923076923076923,2.3684314335908696
InvDesFlow-AL-DPO,RbTe5_relaxed.cif,0.99774826,-8.283664271944882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTe5_relaxed.cif,-0.5331572,RbTe5,3.3333333333333335,2.981423969999719
InvDesFlow-AL-DPO,SmScIr4_relaxed.cif,0.00043186918,-4.7333823659540105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmScIr4_relaxed.cif,-0.7504184,SmScIr4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,SrAl3Cu2_relaxed.cif,0.00026209652,5.114436339596285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAl3Cu2_relaxed.cif,-0.3165999,SrAl3Cu2,9.0,4.123105625617661
InvDesFlow-AL-DPO,RbMnSnCl6_relaxed.cif,1.0015732,-4.312991740048745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMnSnCl6_relaxed.cif,-1.6843507,RbMnSnCl6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Sb2Pd3Rh_relaxed.cif,-0.0004455112,-1.1118736272546954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb2Pd3Rh_relaxed.cif,-0.36898035,Sb2Pd3Rh,10.0,0.0
InvDesFlow-AL-DPO,Sr4TlPd_relaxed.cif,-0.0016278327,-7.4436121456536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4TlPd_relaxed.cif,-0.4006816,Sr4TlPd,5.0,2.160246899469287
InvDesFlow-AL-DPO,SrCaPdAu_relaxed.cif,-0.0010157451,-8.63825551642242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaPdAu_relaxed.cif,-0.72137904,SrCaPdAu,8.0,0.0
InvDesFlow-AL-DPO,SrCd(AgCl4)2_relaxed.cif,1.0001714,-0.1778761536402658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd(AgCl4)2_relaxed.cif,-1.4785095,SrCd(AgCl4)2,2.8333333333333335,1.280190957978101
InvDesFlow-AL-DPO,Sm3MgTl3In_relaxed.cif,-3.411621e-05,-0.6588338093332138,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3MgTl3In_relaxed.cif,-0.32969248,Sm3MgTl3In,12.0,0.0
InvDesFlow-AL-DPO,Sn4HgRu_relaxed.cif,0.0009848177,-4.5665457111206223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn4HgRu_relaxed.cif,-0.11533657,Sn4HgRu,4.5,2.565800719723442
InvDesFlow-AL-DPO,SrLi2_relaxed.cif,-0.0034771785,-1.3733246502829106,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2_relaxed.cif,0.061892763,SrLi2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sr(CdIn)2_relaxed.cif,-0.0017237738,-6.321655583847605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(CdIn)2_relaxed.cif,-0.28694636,Sr(CdIn)2,5.2,1.469693845669907
InvDesFlow-AL-DPO,SmErIn_relaxed.cif,-5.096197e-05,-5.345374366569927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErIn_relaxed.cif,-0.32849866,SmErIn,10.666666666666666,1.8856180831641267
InvDesFlow-AL-DPO,SrLaTl6_relaxed.cif,-0.0015568808,-5.627896212508002e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLaTl6_relaxed.cif,-0.30218303,SrLaTl6,12.0,0.0
InvDesFlow-AL-DPO,Sm3Te4_relaxed.cif,0.0006334856,-0.9996526907147564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Te4_relaxed.cif,-1.6754456,Sm3Te4,5.142857142857143,0.8329931278350429
InvDesFlow-AL-DPO,Sc2FeCo2_relaxed.cif,-0.0009098016,-1.11259531564152e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2FeCo2_relaxed.cif,-0.3149295,Sc2FeCo2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,Sr3Ca2PrTe6_relaxed.cif,0.99857676,-1.1515082654828265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Ca2PrTe6_relaxed.cif,-1.7626071,Sr3Ca2PrTe6,6.0,0.0
InvDesFlow-AL-DPO,RbPrPt_relaxed.cif,-0.0005449578,-0.7654477039302554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPrPt_relaxed.cif,-0.54759854,RbPrPt,7.0,4.242640687119285
InvDesFlow-AL-DPO,Sc3In3GaHg2_relaxed.cif,-0.0008424483,-5.4638908928856457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3In3GaHg2_relaxed.cif,-0.38366115,Sc3In3GaHg2,7.333333333333333,2.357022603955158
InvDesFlow-AL-DPO,Sr2MnBPt6_relaxed.cif,-0.001481805,-1.6089061042041377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MnBPt6_relaxed.cif,-0.6669413,Sr2MnBPt6,3.6,3.32264954516723
InvDesFlow-AL-DPO,Sc(FeNi5)2_relaxed.cif,0.00044954568,7.945587403382627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc(FeNi5)2_relaxed.cif,-0.18358913,Sc(FeNi5)2,9.846153846153847,3.0343204497409264
InvDesFlow-AL-DPO,ScTi_relaxed.cif,-0.0007904023,-1.8923238761914505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTi_relaxed.cif,0.096405715,ScTi,11.0,1.0
InvDesFlow-AL-DPO,Sm4MgIn2Ag_relaxed.cif,-0.000414975,-8.297091170787184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4MgIn2Ag_relaxed.cif,-0.34425843,Sm4MgIn2Ag,8.0,0.0
InvDesFlow-AL-DPO,RbTi2Br7_relaxed.cif,-0.0024405345,-0.2842716996845615,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTi2Br7_relaxed.cif,-1.4862868,RbTi2Br7,2.6,3.1685959035509725
InvDesFlow-AL-DPO,Sc2CuHg3_relaxed.cif,-0.00170701,-7.024112396071289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CuHg3_relaxed.cif,-0.32059067,Sc2CuHg3,8.0,0.0
InvDesFlow-AL-DPO,SrCa(TlCd2)2_relaxed.cif,-0.0021318458,-0.0057782058849886,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa(TlCd2)2_relaxed.cif,-0.28031725,SrCa(TlCd2)2,7.25,2.436698586202241
InvDesFlow-AL-DPO,Sm2Tl3Ga2_relaxed.cif,-0.00018987805,-5.168302429345991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Tl3Ga2_relaxed.cif,-0.40803248,Sm2Tl3Ga2,4.0,2.9760952365713798
InvDesFlow-AL-DPO,SmTmCo2_relaxed.cif,-0.0018674172,-9.212794828169736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmCo2_relaxed.cif,-0.21057904,SmTmCo2,4.25,2.277608394786075
InvDesFlow-AL-DPO,ScCdPb16_relaxed.cif,-0.0022299662,-4.1497768556550487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCdPb16_relaxed.cif,-0.049062416,ScCdPb16,11.5,0.8975274678557507
InvDesFlow-AL-DPO,SrLiCa2_relaxed.cif,-0.0037726685,5.7137517283359176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiCa2_relaxed.cif,0.03172593,SrLiCa2,12.0,0.0
InvDesFlow-AL-DPO,Sr2Ca2Ge13PtRh2_relaxed.cif,5.7835132e-05,-0.7711832997011909,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ca2Ge13PtRh2_relaxed.cif,-0.49417982,Sr2Ca2Ge13PtRh2,5.7,1.705872210923198
InvDesFlow-AL-DPO,Sc2CoCu_relaxed.cif,-0.00081029534,-8.672284581099951e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CoCu_relaxed.cif,-0.31662533,Sc2CoCu,8.0,0.0
InvDesFlow-AL-DPO,Sr4InPO_relaxed.cif,0.0027185753,-1.7112334808049956,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4InPO_relaxed.cif,-1.4659243,Sr4InPO,3.5714285714285716,2.7180425129200643
InvDesFlow-AL-DPO,SrAlHgF6_relaxed.cif,1.0012674,-3.207393855422564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAlHgF6_relaxed.cif,-3.4131417,SrAlHgF6,2.6666666666666665,2.357022603955158
InvDesFlow-AL-DPO,Sm5ScPb6_relaxed.cif,-0.0014263242,-8.1685394775864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5ScPb6_relaxed.cif,-0.48695603,Sm5ScPb6,12.0,0.0
InvDesFlow-AL-DPO,Sb2TeSe5_relaxed.cif,0.9984617,-0.4184536766953113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb2TeSe5_relaxed.cif,-0.39137143,Sb2TeSe5,2.25,0.6614378277661477
InvDesFlow-AL-DPO,Sr3(MgBi2)2_relaxed.cif,0.9962044,-0.069914967774846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3(MgBi2)2_relaxed.cif,-0.6769514,Sr3(MgBi2)2,3.5555555555555554,1.640535895581489
InvDesFlow-AL-DPO,SrCa(CdIn)2_relaxed.cif,-0.0015723519,-0.4249631130124418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa(CdIn)2_relaxed.cif,-0.39239752,SrCa(CdIn)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,RbPt2AuO6_relaxed.cif,0.9960793,-2.4351496280330375e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPt2AuO6_relaxed.cif,-1.0158148,RbPt2AuO6,3.2,1.5362291495737217
InvDesFlow-AL-DPO,Sc2Hg2S_relaxed.cif,-0.0024625435,-1.2070547060515986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Hg2S_relaxed.cif,-1.1577412,Sc2Hg2S,4.8,1.469693845669907
InvDesFlow-AL-DPO,SmTmLu_relaxed.cif,-0.0005506426,-0.2704764221332889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmLu_relaxed.cif,0.007740438,SmTmLu,12.0,0.0
InvDesFlow-AL-DPO,Sn11Pd_relaxed.cif,0.00034718215,-0.2646908369499244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn11Pd_relaxed.cif,-0.051563054,Sn11Pd,6.5,1.848422751068236
InvDesFlow-AL-DPO,ScTaTiSb_relaxed.cif,-0.00029920414,-6.732350925446976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTaTiSb_relaxed.cif,-0.3633308,ScTaTiSb,12.0,0.0
InvDesFlow-AL-DPO,SnGeF4_relaxed.cif,1.0007828,-1.3866523083293765,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnGeF4_relaxed.cif,-2.485337,SnGeF4,1.8333333333333333,0.6871842709362768
InvDesFlow-AL-DPO,ScCu2Ag_relaxed.cif,-0.00029521435,-1.8402705705100773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCu2Ag_relaxed.cif,-0.23557176,ScCu2Ag,12.0,0.0
InvDesFlow-AL-DPO,SiO3_relaxed.cif,0.99877787,-0.0658933084454164,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiO3_relaxed.cif,-1.6330817,SiO3,2.1,1.2206555615733705
InvDesFlow-AL-DPO,RbTlAsF6_relaxed.cif,1.000418,-7.069477750177953,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlAsF6_relaxed.cif,-2.6524808,RbTlAsF6,3.6666666666666665,4.027681991198191
InvDesFlow-AL-DPO,SrCa2ErSe4_relaxed.cif,0.7363697,-4.45006103229823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2ErSe4_relaxed.cif,-2.1457412,SrCa2ErSe4,6.0,0.0
InvDesFlow-AL-DPO,SmAlOs_relaxed.cif,-0.000109799206,5.6663173771447474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAlOs_relaxed.cif,-0.3886658,SmAlOs,7.333333333333333,1.247219128924647
InvDesFlow-AL-DPO,SrAl2Hg5_relaxed.cif,-0.0022554323,-5.687713573559328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAl2Hg5_relaxed.cif,-0.20944047,SrAl2Hg5,5.5,3.0
InvDesFlow-AL-DPO,Sm2AlBr_relaxed.cif,0.00014124066,-0.0093962976039904,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2AlBr_relaxed.cif,-0.97322106,Sm2AlBr,6.0,0.0
InvDesFlow-AL-DPO,SeS2BrCl_relaxed.cif,1.0007333,-0.4557663984584512,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SeS2BrCl_relaxed.cif,-0.5100056,SeS2BrCl,1.2,0.4000000000000001
InvDesFlow-AL-DPO,Si2HgPd11Au_relaxed.cif,-0.00010881573,-0.4336073010798412,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si2HgPd11Au_relaxed.cif,-0.35565886,Si2HgPd11Au,5.666666666666667,3.66363511040909
InvDesFlow-AL-DPO,SmEuTlIn_relaxed.cif,-8.8497996e-05,-6.239936209227233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEuTlIn_relaxed.cif,-0.420182,SmEuTlIn,8.0,0.0
InvDesFlow-AL-DPO,Sr2FeBiO6_relaxed.cif,1.0001535,-2.114887114888646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2FeBiO6_relaxed.cif,-2.259914,Sr2FeBiO6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Sc2Al2ZnRh5_relaxed.cif,-0.0012224242,-1.5659533893728268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Al2ZnRh5_relaxed.cif,-0.8792455,Sc2Al2ZnRh5,5.0,1.2649110640673518
InvDesFlow-AL-DPO,SmHoSnHg_relaxed.cif,-0.0006874874,-5.097106090363929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoSnHg_relaxed.cif,-0.6243334,SmHoSnHg,8.0,0.0
InvDesFlow-AL-DPO,Sm7MgTl8_relaxed.cif,-0.0005992316,-0.0226248465500297,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm7MgTl8_relaxed.cif,-0.31497526,Sm7MgTl8,10.875,0.8569568250501305
InvDesFlow-AL-DPO,ScMn4Zn_relaxed.cif,-0.0032857582,-1.0127495713745673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScMn4Zn_relaxed.cif,-0.11441514,ScMn4Zn,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Sc5GaAg4_relaxed.cif,-0.00080388784,-1.397125710856089e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5GaAg4_relaxed.cif,-0.3445598,Sc5GaAg4,8.0,0.0
InvDesFlow-AL-DPO,ScAgSn_relaxed.cif,0.00044248998,-1.4078229300966891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAgSn_relaxed.cif,-0.41290694,ScAgSn,6.0,0.816496580927726
InvDesFlow-AL-DPO,SrCuHg2_relaxed.cif,-0.0009462759,-7.237899962719401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCuHg2_relaxed.cif,-0.3157521,SrCuHg2,5.5,1.5
InvDesFlow-AL-DPO,SmY4HSe4_relaxed.cif,-0.0015477911,-0.7472252580744844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmY4HSe4_relaxed.cif,-1.7562225,SmY4HSe4,5.0,1.6733200530681511
InvDesFlow-AL-DPO,Sm4Ho6ErSc_relaxed.cif,-0.0012854524,-0.4295401779321857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4Ho6ErSc_relaxed.cif,0.010961786,Sm4Ho6ErSc,12.0,0.0
InvDesFlow-AL-DPO,Sr2Mg3Rh2_relaxed.cif,-0.001095619,-1.390751338068707e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Mg3Rh2_relaxed.cif,-0.31663877,Sr2Mg3Rh2,4.857142857142857,2.6954231805876008
InvDesFlow-AL-DPO,SrLaLu_relaxed.cif,-0.0007044636,-3.500722893295324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLaLu_relaxed.cif,0.16483572,SrLaLu,9.333333333333334,1.8856180831641267
InvDesFlow-AL-DPO,SrCuGe2Rh_relaxed.cif,0.0005946979,-0.1209075185648577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCuGe2Rh_relaxed.cif,-0.5622424,SrCuGe2Rh,6.4,4.800000000000001
InvDesFlow-AL-DPO,Sr2ZnAu_relaxed.cif,-0.0010675415,-8.937652300924692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2ZnAu_relaxed.cif,-0.4651572,Sr2ZnAu,8.0,0.0
InvDesFlow-AL-DPO,SrPd5_relaxed.cif,-0.0004165843,-1.2778590761483068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPd5_relaxed.cif,-0.3464377,SrPd5,7.0,1.0
InvDesFlow-AL-DPO,Sr2Cu_relaxed.cif,-0.001245331,-1.0082060419937749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cu_relaxed.cif,-0.0912634,Sr2Cu,2.6666666666666665,1.247219128924647
InvDesFlow-AL-DPO,SnHgBr4_relaxed.cif,0.9986644,-0.1915177977079387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHgBr4_relaxed.cif,-0.7013122,SnHgBr4,1.6666666666666667,0.7453559924999299
InvDesFlow-AL-DPO,Sr2Ga3Pd4Pt_relaxed.cif,-0.00037160888,-0.0388812395717808,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ga3Pd4Pt_relaxed.cif,-0.7620307,Sr2Ga3Pd4Pt,6.2,2.4819347291981715
InvDesFlow-AL-DPO,Sm2HoBi3_relaxed.cif,-0.0014126264,-4.3147869313436176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2HoBi3_relaxed.cif,-0.87433803,Sm2HoBi3,6.0,0.0
InvDesFlow-AL-DPO,Sm2Ga3Si2PdPt2_relaxed.cif,-0.0003587231,-1.0475039781641722,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ga3Si2PdPt2_relaxed.cif,-0.84605443,Sm2Ga3Si2PdPt2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm4PtSe3_relaxed.cif,-0.000250943,-8.470262353094133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4PtSe3_relaxed.cif,-1.7899848,Sm4PtSe3,6.0,0.0
InvDesFlow-AL-DPO,Sr2La(CuSi)2_relaxed.cif,-0.00027999282,-1.0423892131828933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2La(CuSi)2_relaxed.cif,-0.45676962,Sr2La(CuSi)2,5.142857142857143,3.0904725218262765
InvDesFlow-AL-DPO,SmIn2Rh_relaxed.cif,0.00021713972,-4.7576091587364894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmIn2Rh_relaxed.cif,-0.62561923,SmIn2Rh,4.5,1.5
InvDesFlow-AL-DPO,Sn4Hg3Pd7_relaxed.cif,0.00014325976,-0.4040550240118599,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn4Hg3Pd7_relaxed.cif,-0.39223963,Sn4Hg3Pd7,7.285714285714286,1.5779087167410373
InvDesFlow-AL-DPO,Sr(MgAg)2_relaxed.cif,-0.0006971732,-7.868186399978775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(MgAg)2_relaxed.cif,-0.23817381,Sr(MgAg)2,5.2,1.469693845669907
InvDesFlow-AL-DPO,SmDyAl2_relaxed.cif,0.00012645498,2.723318594726909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyAl2_relaxed.cif,-0.4008661,SmDyAl2,4.5,2.5
InvDesFlow-AL-DPO,SbAsHCl4_relaxed.cif,1.0008963,-1.405814543637262,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbAsHCl4_relaxed.cif,-0.93267095,SbAsHCl4,1.2857142857142858,0.45175395145262565
InvDesFlow-AL-DPO,SrHoAs2_relaxed.cif,0.0018422008,-1.1035177883563193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHoAs2_relaxed.cif,-1.3510695,SrHoAs2,6.0,0.0
InvDesFlow-AL-DPO,ScSnPt_relaxed.cif,0.00068077445,-1.390575581009284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSnPt_relaxed.cif,-1.0074042,ScSnPt,8.0,2.943920288775949
InvDesFlow-AL-DPO,RbMgSe18_relaxed.cif,0.9985393,-0.0177422953782772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMgSe18_relaxed.cif,-0.60544086,RbMgSe18,2.1,0.9949874371066201
InvDesFlow-AL-DPO,Sm3ScInPt2_relaxed.cif,-0.00056963414,-0.0378614821248694,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3ScInPt2_relaxed.cif,-0.83887637,Sm3ScInPt2,4.571428571428571,2.1285234893930487
InvDesFlow-AL-DPO,Sm3AlCo10_relaxed.cif,-0.0007398501,-7.749669630420769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3AlCo10_relaxed.cif,-0.13586117,Sm3AlCo10,5.714285714285714,1.979486637221574
InvDesFlow-AL-DPO,Sm2Zn2GaAg_relaxed.cif,0.0011569001,-0.9824390639120484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Zn2GaAg_relaxed.cif,-0.43805298,Sm2Zn2GaAg,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sm2Y_relaxed.cif,-0.00035220385,-0.6685469310188333,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Y_relaxed.cif,0.016337782,Sm2Y,12.0,0.0
InvDesFlow-AL-DPO,RbNa5Cd4_relaxed.cif,-0.0026390962,-0.6908007525891953,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa5Cd4_relaxed.cif,-0.09885769,RbNa5Cd4,9.0,2.1447610589527217
InvDesFlow-AL-DPO,Sr11Ca7Rh2_relaxed.cif,-0.0023820065,-8.706038929730452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr11Ca7Rh2_relaxed.cif,-0.09336137,Sr11Ca7Rh2,6.0,5.0990195135927845
InvDesFlow-AL-DPO,Sm3Er7Zn_relaxed.cif,-0.0015947632,-6.874878255235841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Er7Zn_relaxed.cif,-0.026701853,Sm3Er7Zn,5.7272727272727275,3.8633689747046867
InvDesFlow-AL-DPO,Sr(HgPt)2_relaxed.cif,-0.0005728826,-4.6253304873265903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(HgPt)2_relaxed.cif,-0.48136118,Sr(HgPt)2,6.8,2.925747767665559
InvDesFlow-AL-DPO,SnIrPtRh_relaxed.cif,-0.0006067455,-2.1153018035682054,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnIrPtRh_relaxed.cif,-0.16054167,SnIrPtRh,10.0,0.0
InvDesFlow-AL-DPO,Sr2DySbO6_relaxed.cif,1.0014435,-1.9750938760721115,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2DySbO6_relaxed.cif,-3.1086993,Sr2DySbO6,2.8,2.227105745132009
InvDesFlow-AL-DPO,Sc2NiPdN_relaxed.cif,-0.00051170215,-9.622009961812156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2NiPdN_relaxed.cif,-1.137225,Sc2NiPdN,4.0,4.0
InvDesFlow-AL-DPO,Sm5In5Ag_relaxed.cif,0.00042628497,-5.45062435369119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5In5Ag_relaxed.cif,-0.4585548,Sm5In5Ag,8.545454545454545,4.271760045262083
InvDesFlow-AL-DPO,SmTlHg_relaxed.cif,-0.0015301779,-6.037591703329279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTlHg_relaxed.cif,-0.37323856,SmTlHg,8.0,4.242640687119285
InvDesFlow-AL-DPO,Sb3Pd8_relaxed.cif,-0.0006079897,-1.0691281718086588e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb3Pd8_relaxed.cif,-0.42986584,Sb3Pd8,7.090909090909091,1.8317674254190803
InvDesFlow-AL-DPO,Sc3F8_relaxed.cif,1.0023466,-2.152903183295723e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3F8_relaxed.cif,-4.200837,Sc3F8,3.272727272727273,1.3545149477955762
InvDesFlow-AL-DPO,Sm5Bi3_relaxed.cif,-0.0017718151,-0.0064296194057094,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5Bi3_relaxed.cif,-0.680495,Sm5Bi3,6.0,1.695582495781317
InvDesFlow-AL-DPO,Sn(HgI2)5_relaxed.cif,0.9982898,-0.0692534896694181,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn(HgI2)5_relaxed.cif,-0.52945805,Sn(HgI2)5,1.875,1.0532687216470449
InvDesFlow-AL-DPO,Si2PtCl2_relaxed.cif,0.98438,-1.3826003659679445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si2PtCl2_relaxed.cif,-1.2349405,Si2PtCl2,2.0,2.0
InvDesFlow-AL-DPO,SmZnCdPb_relaxed.cif,-0.0011072718,-5.391593216515437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZnCdPb_relaxed.cif,-0.3497021,SmZnCdPb,7.0,4.0
InvDesFlow-AL-DPO,Sm2InCoHg_relaxed.cif,-0.0018602014,-9.619175983417773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2InCoHg_relaxed.cif,-0.36822456,Sm2InCoHg,3.6,1.7435595774162693
InvDesFlow-AL-DPO,SrCu3Pd_relaxed.cif,-0.00010584295,-1.028066405245771,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCu3Pd_relaxed.cif,-0.2427448,SrCu3Pd,7.2,0.9797958971132712
InvDesFlow-AL-DPO,Sc2CdPd_relaxed.cif,-0.0005834885,-7.265509968504438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CdPd_relaxed.cif,-0.60313535,Sc2CdPd,8.0,0.0
InvDesFlow-AL-DPO,Sm3(TmCo)2_relaxed.cif,-0.00180237,-5.251963321161712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3(TmCo)2_relaxed.cif,-0.12566659,Sm3(TmCo)2,3.7142857142857144,1.5779087167410373
InvDesFlow-AL-DPO,Sm2GaNi_relaxed.cif,-0.0014163703,-7.787546723497885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2GaNi_relaxed.cif,-0.48548207,Sm2GaNi,4.5,2.5
InvDesFlow-AL-DPO,SrLa2Co_relaxed.cif,-0.001088541,-0.8848469907396359,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa2Co_relaxed.cif,-0.09594015,SrLa2Co,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Sm4Cd3Pd4_relaxed.cif,0.0006199442,-7.703863620506675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4Cd3Pd4_relaxed.cif,-0.70242095,Sm4Cd3Pd4,6.181818181818182,1.1922615498730909
InvDesFlow-AL-DPO,SrIn3Rh2_relaxed.cif,-0.0008199066,-0.7891443515707319,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn3Rh2_relaxed.cif,-0.47523186,SrIn3Rh2,7.0,5.0
InvDesFlow-AL-DPO,SrPrDyYSe4_relaxed.cif,0.997949,-9.62800754332664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPrDyYSe4_relaxed.cif,-2.0710707,SrPrDyYSe4,6.0,0.0
InvDesFlow-AL-DPO,Sm2CI_relaxed.cif,-0.00030599535,-1.9393115000467854e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2CI_relaxed.cif,-0.7838665,Sm2CI,4.5,1.5
InvDesFlow-AL-DPO,RbTlNiCl5_relaxed.cif,1.0003433,-1.110417801533963e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlNiCl5_relaxed.cif,-1.4183825,RbTlNiCl5,2.625,2.0879116360612584
InvDesFlow-AL-DPO,RbNa2(CdSb)2_relaxed.cif,0.9964204,-8.93933972821153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa2(CdSb)2_relaxed.cif,-0.4165181,RbNa2(CdSb)2,6.285714285714286,3.8438925848782035
InvDesFlow-AL-DPO,RbMnGaO4_relaxed.cif,0.99719393,-0.7320505149075651,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMnGaO4_relaxed.cif,-1.7231928,RbMnGaO4,2.857142857142857,0.989743318610787
InvDesFlow-AL-DPO,Sm5Ga4_relaxed.cif,-0.00048557296,-7.982088506876898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5Ga4_relaxed.cif,-0.52782357,Sm5Ga4,4.0,2.4037008503093262
InvDesFlow-AL-DPO,SrPr3(DyAs2)4_relaxed.cif,-0.0017484017,-1.1623453730509093e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPr3(DyAs2)4_relaxed.cif,-1.4574395,SrPr3(DyAs2)4,6.0,0.0
InvDesFlow-AL-DPO,SbPb3_relaxed.cif,-0.0014108196,-0.4757614642463338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbPb3_relaxed.cif,-0.043946803,SbPb3,9.5,0.5
InvDesFlow-AL-DPO,Sm8PAu(CCl2)2_relaxed.cif,0.00079923123,-8.69569788182862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8PAu(CCl2)2_relaxed.cif,-1.3495572,Sm8PAu(CCl2)2,3.875,2.2043990110685496
InvDesFlow-AL-DPO,Sm6I13_relaxed.cif,-0.0009780303,-0.0065983713426264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6I13_relaxed.cif,-1.5097268,Sm6I13,3.6842105263157894,1.5911806797716814
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InvDesFlow-AL-DPO,SnBi12Pd7_relaxed.cif,0.0011061504,-6.271255641840581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnBi12Pd7_relaxed.cif,-0.28466684,SnBi12Pd7,4.2,1.4696938456699071
InvDesFlow-AL-DPO,Sm2ZnCu3Ge4_relaxed.cif,-0.000110361725,-0.0232217090872825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ZnCu3Ge4_relaxed.cif,-0.496063,Sm2ZnCu3Ge4,6.8,4.621688003316537
InvDesFlow-AL-DPO,ScGa5_relaxed.cif,-0.00094625354,-0.0067886282804531,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScGa5_relaxed.cif,-0.3154328,ScGa5,12.0,0.0
InvDesFlow-AL-DPO,Sm2HoCu2_relaxed.cif,0.0004733503,-6.071033525059818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2HoCu2_relaxed.cif,-0.16052288,Sm2HoCu2,3.2,1.9390719429665317
InvDesFlow-AL-DPO,SmErAu2_relaxed.cif,-0.0005014129,-6.1114693818303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErAu2_relaxed.cif,-0.84026134,SmErAu2,8.0,0.0
InvDesFlow-AL-DPO,Sr3H2_relaxed.cif,0.9921266,-0.0564893168810983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3H2_relaxed.cif,-0.4087808,Sr3H2,2.9,1.044030650891055
InvDesFlow-AL-DPO,SbS2_relaxed.cif,1.0008678,-1.2195667954154674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbS2_relaxed.cif,-0.5755131,SbS2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sm2Si4Ni3Ir_relaxed.cif,-0.00039602444,-1.04662194454315e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Si4Ni3Ir_relaxed.cif,-0.8755946,Sm2Si4Ni3Ir,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm4O5F3_relaxed.cif,0.9984999,-9.970059621138985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4O5F3_relaxed.cif,-3.9793725,Sm4O5F3,5.333333333333333,1.5986105077709065
InvDesFlow-AL-DPO,Sm6Ga2Rh_relaxed.cif,-0.00095634535,-0.1253748734417896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6Ga2Rh_relaxed.cif,-0.45278364,Sm6Ga2Rh,5.666666666666667,2.748737083745107
InvDesFlow-AL-DPO,Sb3Pb2O7_relaxed.cif,0.9959209,-7.329438580488247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb3Pb2O7_relaxed.cif,-1.7178297,Sb3Pb2O7,2.1666666666666665,0.8975274678557508
InvDesFlow-AL-DPO,SmTmPbC_relaxed.cif,-6.880239e-05,-0.0836282548604626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmPbC_relaxed.cif,-0.44416052,SmTmPbC,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Sm2LuAg_relaxed.cif,9.723753e-05,-2.8533942429556004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2LuAg_relaxed.cif,-0.15501606,Sm2LuAg,9.0,1.7320508075688772
InvDesFlow-AL-DPO,Sr2MnTlO4_relaxed.cif,0.05256982,-0.0599658487592944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MnTlO4_relaxed.cif,-2.2672646,Sr2MnTlO4,3.0,2.1213203435596424
InvDesFlow-AL-DPO,SrLiAlZn2_relaxed.cif,-0.0034316033,-1.0827221885988728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiAlZn2_relaxed.cif,-0.27643657,SrLiAlZn2,6.8,4.621688003316537
InvDesFlow-AL-DPO,SbAsRh5_relaxed.cif,-0.0020504966,-5.3865373733129326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbAsRh5_relaxed.cif,-0.35094437,SbAsRh5,5.714285714285714,4.462999814803803
InvDesFlow-AL-DPO,SrLiCeTl_relaxed.cif,-0.0012504794,-5.8278022550155226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiCeTl_relaxed.cif,-0.044711843,SrLiCeTl,8.0,0.0
InvDesFlow-AL-DPO,Si2Ni3_relaxed.cif,8.646026e-05,-0.6345498295457805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si2Ni3_relaxed.cif,-0.46560183,Si2Ni3,10.4,0.4898979485566356
InvDesFlow-AL-DPO,Sr6AuS2Br3_relaxed.cif,0.9982115,-0.4362694581995371,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6AuS2Br3_relaxed.cif,-1.9272572,Sr6AuS2Br3,4.5,1.5
InvDesFlow-AL-DPO,ReAg2CO8_relaxed.cif,-0.00021890178,-0.319246365366005,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReAg2CO8_relaxed.cif,-1.3913853,ReAg2CO8,2.0,1.2909944487358056
InvDesFlow-AL-DPO,Sr2SnBi_relaxed.cif,0.00038691238,-0.3450845096029816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2SnBi_relaxed.cif,-0.762956,Sr2SnBi,7.0,0.0
InvDesFlow-AL-DPO,Sr2In6Rh_relaxed.cif,0.00029593334,-4.54175846419384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2In6Rh_relaxed.cif,-0.40871918,Sr2In6Rh,3.3333333333333335,3.39934634239519
InvDesFlow-AL-DPO,Sr4CaCd5_relaxed.cif,-0.002270814,-5.919870807200102e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4CaCd5_relaxed.cif,-0.30861124,Sr4CaCd5,8.2,0.39999999999999997
InvDesFlow-AL-DPO,SmS2_relaxed.cif,0.9992261,-0.2621553433114437,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmS2_relaxed.cif,-2.0385168,SmS2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,SmTm(AlHg)2_relaxed.cif,-0.00027463213,-0.0182461517131072,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTm(AlHg)2_relaxed.cif,-0.44227356,SmTm(AlHg)2,4.333333333333333,1.247219128924647
InvDesFlow-AL-DPO,ScCo2Si_relaxed.cif,0.0010519177,-1.592527435278248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCo2Si_relaxed.cif,-0.6775018,ScCo2Si,5.0,2.1213203435596424
InvDesFlow-AL-DPO,SmTlHSe7_relaxed.cif,0.99887395,-0.8028621905843775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTlHSe7_relaxed.cif,-0.8801354,SmTlHSe7,2.2,2.3579652245103193
InvDesFlow-AL-DPO,SmDyHoEr3Tm2_relaxed.cif,-0.0006892346,-0.4249493782927197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyHoEr3Tm2_relaxed.cif,0.0094880015,SmDyHoEr3Tm2,12.0,0.0
InvDesFlow-AL-DPO,Sc4(GaAu)3_relaxed.cif,-4.8056245e-05,-4.112462303228208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4(GaAu)3_relaxed.cif,-0.7796378,Sc4(GaAu)3,7.8,0.9797958971132713
InvDesFlow-AL-DPO,Sr2TiGeO6_relaxed.cif,0.99600327,-1.2645763657863752e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TiGeO6_relaxed.cif,-3.1072624,Sr2TiGeO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmYTlPb_relaxed.cif,-0.0010448471,-1.5954304242894113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYTlPb_relaxed.cif,-0.47027302,SmYTlPb,8.0,0.0
InvDesFlow-AL-DPO,Sr3RuO5_relaxed.cif,-0.00078041106,-0.1357688868540398,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3RuO5_relaxed.cif,-2.570435,Sr3RuO5,3.2222222222222223,2.298684540619689
InvDesFlow-AL-DPO,SrDyBrN_relaxed.cif,0.9984684,-6.630620052749982e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrDyBrN_relaxed.cif,-1.6635952,SrDyBrN,3.75,1.299038105676658
InvDesFlow-AL-DPO,SrLa7Fe2_relaxed.cif,-0.0010197237,-0.6315668818784227,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa7Fe2_relaxed.cif,0.0071340203,SrLa7Fe2,4.4,3.878143885933063
InvDesFlow-AL-DPO,Sr2GaGeBIr6_relaxed.cif,0.00023261458,-0.8681582695158332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2GaGeBIr6_relaxed.cif,-0.4554064,Sr2GaGeBIr6,2.909090909090909,2.2342192231717286
InvDesFlow-AL-DPO,Sm8Zn2Ir_relaxed.cif,-0.00037851557,-8.720544407298716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8Zn2Ir_relaxed.cif,-0.28225198,Sm8Zn2Ir,3.4545454545454546,2.147456692912312
InvDesFlow-AL-DPO,Sc5Ni4Hg_relaxed.cif,-9.993836e-05,-9.110588302176748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5Ni4Hg_relaxed.cif,-0.46691188,Sc5Ni4Hg,7.6,2.1540659228538015
InvDesFlow-AL-DPO,Sm3(TmPd)4_relaxed.cif,-0.00026414916,-0.3870531009304614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3(TmPd)4_relaxed.cif,-0.6838378,Sm3(TmPd)4,6.0,3.541956316141483
InvDesFlow-AL-DPO,SnAu2_relaxed.cif,0.0020211674,-0.4423834214722119,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnAu2_relaxed.cif,-0.040210336,SnAu2,10.0,0.0
InvDesFlow-AL-DPO,Sm13Cd6_relaxed.cif,-0.0005041659,-0.0074473885356138,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm13Cd6_relaxed.cif,-0.17357655,Sm13Cd6,5.631578947368421,1.8413532299511475
InvDesFlow-AL-DPO,ScIn3(AgS3)3_relaxed.cif,0.9999939,-0.0624412372137084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScIn3(AgS3)3_relaxed.cif,-0.9170412,ScIn3(AgS3)3,4.1875,0.8816709987291178
InvDesFlow-AL-DPO,SrAlCuAg_relaxed.cif,-0.0008658618,-7.679715941252506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAlCuAg_relaxed.cif,-0.2579805,SrAlCuAg,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Sc2Ag7_relaxed.cif,-9.1739e-05,-0.96713051080462,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Ag7_relaxed.cif,-0.16417426,Sc2Ag7,12.0,0.816496580927726
InvDesFlow-AL-DPO,Sm2AlZn3Ni4_relaxed.cif,-0.0007882826,-1.0210569063989825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2AlZn3Ni4_relaxed.cif,-0.42564452,Sm2AlZn3Ni4,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm4Ru_relaxed.cif,7.1588904e-05,-0.0358977248081609,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4Ru_relaxed.cif,-0.15425949,Sm4Ru,4.7,3.407345007480165
InvDesFlow-AL-DPO,Sm2MgAlPt2_relaxed.cif,-0.00092500076,-8.119419162882463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MgAlPt2_relaxed.cif,-0.9700457,Sm2MgAlPt2,6.333333333333333,2.357022603955158
InvDesFlow-AL-DPO,Sr3(MgHg)4_relaxed.cif,-0.001696676,-0.2701346974151178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3(MgHg)4_relaxed.cif,-0.37533528,Sr3(MgHg)4,6.181818181818182,2.9176011883420387
InvDesFlow-AL-DPO,Sr2HgCl3_relaxed.cif,0.0015927404,-0.3286888396949726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2HgCl3_relaxed.cif,-2.3551958,Sr2HgCl3,4.0,1.4142135623730951
InvDesFlow-AL-DPO,ScS6Cl5_relaxed.cif,0.9983885,-0.1451860234491339,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScS6Cl5_relaxed.cif,-1.2606324,ScS6Cl5,1.25,0.82915619758885
InvDesFlow-AL-DPO,RbTe3_relaxed.cif,0.9982487,-4.772042792873761e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTe3_relaxed.cif,-0.5422191,RbTe3,4.0,2.449489742783178
InvDesFlow-AL-DPO,Sn3HgCl10_relaxed.cif,1.0010504,-0.4153265164323135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3HgCl10_relaxed.cif,-1.331322,Sn3HgCl10,1.5714285714285714,0.9035079029052514
InvDesFlow-AL-DPO,Sr3(Zn2Ni)2_relaxed.cif,-0.00037001818,-1.080940270058918e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3(Zn2Ni)2_relaxed.cif,-0.23884685,Sr3(Zn2Ni)2,4.444444444444445,2.832788618662658
InvDesFlow-AL-DPO,SmHo2Cd(AgAu)2_relaxed.cif,-0.0003252849,-0.1818515942249857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2Cd(AgAu)2_relaxed.cif,-0.5681698,SmHo2Cd(AgAu)2,7.875,0.33071891388307384
InvDesFlow-AL-DPO,SrLiTl2BiO7_relaxed.cif,0.9969555,-0.6143416520727932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiTl2BiO7_relaxed.cif,-1.699837,SrLiTl2BiO7,2.6666666666666665,1.4337208778404378
InvDesFlow-AL-DPO,Sc7Pb3_relaxed.cif,-0.00094150007,-5.02099641125148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc7Pb3_relaxed.cif,-0.355079,Sc7Pb3,8.0,2.6832815729997477
InvDesFlow-AL-DPO,SrMg2Cd_relaxed.cif,-0.002582021,-0.0216066314630723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg2Cd_relaxed.cif,-0.19600272,SrMg2Cd,7.5,2.598076211353316
InvDesFlow-AL-DPO,SmHoInHg_relaxed.cif,-0.0015385039,-6.835377127452099e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoInHg_relaxed.cif,-0.47242573,SmHoInHg,8.0,0.0
InvDesFlow-AL-DPO,ScCrNi3Ag_relaxed.cif,-0.00021157414,-0.0588457372072554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCrNi3Ag_relaxed.cif,-0.14474446,ScCrNi3Ag,8.666666666666666,2.2110831935702664
InvDesFlow-AL-DPO,Sm4CNCl2_relaxed.cif,-0.00064219534,-1.0294043073789585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4CNCl2_relaxed.cif,-1.5206571,Sm4CNCl2,4.5,1.5
InvDesFlow-AL-DPO,Sm2TeAs_relaxed.cif,-0.00037119538,-4.272727398276018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2TeAs_relaxed.cif,-1.6067029,Sm2TeAs,6.0,0.0
InvDesFlow-AL-DPO,SrAg8HgPbI_relaxed.cif,0.0006138459,-0.0064983194201714,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAg8HgPbI_relaxed.cif,-0.18967167,SrAg8HgPbI,8.166666666666666,3.9965262694272665
InvDesFlow-AL-DPO,SmY2TlO_relaxed.cif,-0.0010746941,-5.4264065897099225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmY2TlO_relaxed.cif,-1.510172,SmY2TlO,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrCa2(CeTe2)3_relaxed.cif,0.0010002777,-7.533061779945774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2(CeTe2)3_relaxed.cif,-1.6283736,SrCa2(CeTe2)3,6.0,0.0
InvDesFlow-AL-DPO,Sc6CSe3SN_relaxed.cif,-0.0007609688,-1.101186064303957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6CSe3SN_relaxed.cif,-1.765306,Sc6CSe3SN,4.0,2.0816659994661326
InvDesFlow-AL-DPO,Sr2EuNbO6_relaxed.cif,0.0011715367,-0.5362302234361178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2EuNbO6_relaxed.cif,-3.2664042,Sr2EuNbO6,2.4,1.9595917942265424
InvDesFlow-AL-DPO,SnAsRh5_relaxed.cif,-0.0015095845,5.37070810078093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnAsRh5_relaxed.cif,-0.34853745,SnAsRh5,5.714285714285714,4.462999814803802
InvDesFlow-AL-DPO,RbTiS2_relaxed.cif,0.031412274,-6.739526990785843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTiS2_relaxed.cif,-1.6955084,RbTiS2,4.75,2.680951323690902
InvDesFlow-AL-DPO,Sr2Li5Sb3_relaxed.cif,0.00018109381,-0.5706972576121565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Li5Sb3_relaxed.cif,-0.759241,Sr2Li5Sb3,5.3,1.676305461424021
InvDesFlow-AL-DPO,RbTlPtPb_relaxed.cif,0.0003588274,-2.4670251378708585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlPtPb_relaxed.cif,-0.19316119,RbTlPtPb,4.75,1.7853571071357126
InvDesFlow-AL-DPO,Sm2CuSn_relaxed.cif,-0.0003696531,-5.050200255586732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2CuSn_relaxed.cif,-0.44608998,Sm2CuSn,8.0,0.0
InvDesFlow-AL-DPO,Si2Pd2Pt7Rh_relaxed.cif,-0.00035409257,-0.0274394948824902,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si2Pd2Pt7Rh_relaxed.cif,-0.36077052,Si2Pd2Pt7Rh,3.5,2.9860788111948193
InvDesFlow-AL-DPO,SrLiTbS3_relaxed.cif,1.0004228,-1.5555355543748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiTbS3_relaxed.cif,-2.184771,SrLiTbS3,4.166666666666667,2.2669117514559076
InvDesFlow-AL-DPO,RuRhO4_relaxed.cif,-0.003285177,-0.0095466684618528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RuRhO4_relaxed.cif,-1.2147727,RuRhO4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sr2ZnCdHg_relaxed.cif,-0.0007721782,-7.49563595158272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2ZnCdHg_relaxed.cif,-0.3718573,Sr2ZnCdHg,4.0,1.5491933384829668
InvDesFlow-AL-DPO,Sr2CuPd_relaxed.cif,0.0001751259,-0.0280059317897097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CuPd_relaxed.cif,-0.39458728,Sr2CuPd,4.5,2.5
InvDesFlow-AL-DPO,Sm2Y2Tl3Hg_relaxed.cif,-0.0018148273,-6.912323769346405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Y2Tl3Hg_relaxed.cif,-0.38911176,Sm2Y2Tl3Hg,8.0,0.0
InvDesFlow-AL-DPO,ScInSe2_relaxed.cif,0.9993719,-0.8879748743913768,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInSe2_relaxed.cif,-1.1911224,ScInSe2,4.5,1.5
InvDesFlow-AL-DPO,Sm3Ga7Rh2_relaxed.cif,-0.00015668198,-0.3957554433513919,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Ga7Rh2_relaxed.cif,-0.7445543,Sm3Ga7Rh2,6.333333333333333,4.853406592853679
InvDesFlow-AL-DPO,ScCdCu_relaxed.cif,-0.00087910146,-0.0540709876854292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCdCu_relaxed.cif,-0.25694263,ScCdCu,8.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,ScTiAu_relaxed.cif,0.00012510642,-1.7857015091370394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTiAu_relaxed.cif,-0.48671824,ScTiAu,8.0,4.242640687119285
InvDesFlow-AL-DPO,Sr(TlAg)2_relaxed.cif,-0.00044600666,-0.4695709428123316,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(TlAg)2_relaxed.cif,-0.21523118,Sr(TlAg)2,6.0,3.03315017762062
InvDesFlow-AL-DPO,Sm2GeI_relaxed.cif,7.0512295e-05,-0.0437236779075764,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2GeI_relaxed.cif,-1.1141247,Sm2GeI,4.5,1.5
InvDesFlow-AL-DPO,Sm2HgP_relaxed.cif,-0.0007417202,-5.971143267459382e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2HgP_relaxed.cif,-1.0069454,Sm2HgP,4.5,1.5
InvDesFlow-AL-DPO,SrH3Rh_relaxed.cif,-0.0012630895,-4.505971949158139e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrH3Rh_relaxed.cif,-0.5343164,SrH3Rh,4.8,3.919183588453085
InvDesFlow-AL-DPO,RbNa7(HgBi)2_relaxed.cif,0.00025953725,-0.0489235833628092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa7(HgBi)2_relaxed.cif,-0.3402055,RbNa7(HgBi)2,5.416666666666667,1.114924013354971
InvDesFlow-AL-DPO,RbTl_relaxed.cif,-0.0006556511,-1.2144462657399564e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl_relaxed.cif,-0.15839392,RbTl,4.5,2.5
InvDesFlow-AL-DPO,Re2Si_relaxed.cif,-0.00017020851,-1.0571358344398654,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re2Si_relaxed.cif,-0.111098364,Re2Si,6.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Sm3(YCo)2_relaxed.cif,-0.0009856634,-4.811642853402173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3(YCo)2_relaxed.cif,-0.10088675,Sm3(YCo)2,4.0,2.0
InvDesFlow-AL-DPO,Sm3Ho4TmScIn3_relaxed.cif,-0.0003084615,-0.2753012997042317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Ho4TmScIn3_relaxed.cif,-0.25256646,Sm3Ho4TmScIn3,9.75,1.6393596310755
InvDesFlow-AL-DPO,SmSc4_relaxed.cif,-0.0017805994,-0.5069870932349854,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSc4_relaxed.cif,0.017379314,SmSc4,12.0,0.0
InvDesFlow-AL-DPO,ScV2Mo4Ir5_relaxed.cif,-0.00080387667,-0.0327385324624066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScV2Mo4Ir5_relaxed.cif,-0.45502633,ScV2Mo4Ir5,11.416666666666666,1.3202482931462383
InvDesFlow-AL-DPO,Sm2MgTl_relaxed.cif,-0.0014923029,-8.834082163449697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MgTl_relaxed.cif,-0.24601185,Sm2MgTl,8.0,0.0
InvDesFlow-AL-DPO,SmSiPt2Rh_relaxed.cif,0.0004759468,-1.3133363080349856e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSiPt2Rh_relaxed.cif,-0.9828752,SmSiPt2Rh,4.2,2.85657137141714
InvDesFlow-AL-DPO,Sr2LaMgO_relaxed.cif,-0.0014681146,-1.1166928154408472e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LaMgO_relaxed.cif,-1.1884161,Sr2LaMgO,4.0,4.0
InvDesFlow-AL-DPO,SrLiTlGa_relaxed.cif,-0.0017165206,-0.8677455057148759,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiTlGa_relaxed.cif,-0.23730579,SrLiTlGa,8.0,0.0
InvDesFlow-AL-DPO,SrMg(SiPd)2_relaxed.cif,-0.00029266626,6.641441543857171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg(SiPd)2_relaxed.cif,-0.70335925,SrMg(SiPd)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,Sr2Cd4OF10_relaxed.cif,1.000362,-0.1403516871491422,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cd4OF10_relaxed.cif,-2.9426162,Sr2Cd4OF10,3.6470588235294117,1.7469696946961764
InvDesFlow-AL-DPO,SmTmIrO6_relaxed.cif,0.0009812638,-1.1717510781595952e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmIrO6_relaxed.cif,-2.706727,SmTmIrO6,2.6666666666666665,2.357022603955158
InvDesFlow-AL-DPO,SrMn2(HgBr4)2_relaxed.cif,0.9985187,-0.2397617369556599,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMn2(HgBr4)2_relaxed.cif,-1.3089495,SrMn2(HgBr4)2,2.0,1.3587324409735149
InvDesFlow-AL-DPO,Sr2AlVO6_relaxed.cif,0.9962801,-2.813201427808294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AlVO6_relaxed.cif,-3.1022058,Sr2AlVO6,4.8,3.919183588453085
InvDesFlow-AL-DPO,SiSn_relaxed.cif,0.00076568127,-0.2802114188179312,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiSn_relaxed.cif,0.12885693,SiSn,2.6875,0.8454843286542927
InvDesFlow-AL-DPO,ScHRh3_relaxed.cif,-0.002525553,5.299896563901426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHRh3_relaxed.cif,-0.55332756,ScHRh3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sm3NbTe8_relaxed.cif,0.9995347,-1.1447096715591574,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3NbTe8_relaxed.cif,-1.2689165,Sm3NbTe8,3.8333333333333335,1.7240134054647667
InvDesFlow-AL-DPO,Sr(InGa)2_relaxed.cif,-0.00076482445,-0.0337051695837805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(InGa)2_relaxed.cif,-0.35530764,Sr(InGa)2,6.2,5.015974481593782
InvDesFlow-AL-DPO,Sr2CaSnS_relaxed.cif,8.259714e-05,-1.8475819596415728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaSnS_relaxed.cif,-1.2666724,Sr2CaSnS,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr4PtN_relaxed.cif,0.95346427,-1.0672138851571605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4PtN_relaxed.cif,-0.6604682,Sr4PtN,3.0,2.160246899469287
InvDesFlow-AL-DPO,Sm3Al7Au2_relaxed.cif,0.00016946718,2.1316039349779985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Al7Au2_relaxed.cif,-0.6011207,Sm3Al7Au2,9.0,4.123105625617661
InvDesFlow-AL-DPO,Sn7Bi_relaxed.cif,0.0007099807,-0.3086022370579676,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn7Bi_relaxed.cif,0.014724076,Sn7Bi,7.6875,1.529654781315052
InvDesFlow-AL-DPO,Sm8HgOs2_relaxed.cif,-0.00017818436,-0.4670760749285801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8HgOs2_relaxed.cif,-0.16393006,Sm8HgOs2,4.363636363636363,2.67217062849074
InvDesFlow-AL-DPO,Sc4PCBr2_relaxed.cif,-0.0014709532,-6.822186810449296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4PCBr2_relaxed.cif,-1.318046,Sc4PCBr2,4.0,2.1213203435596424
InvDesFlow-AL-DPO,SmHoAu2_relaxed.cif,-0.00059177354,-0.1475980992437426,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoAu2_relaxed.cif,-0.8348067,SmHoAu2,8.0,0.0
InvDesFlow-AL-DPO,Sr2Cd2Pd_relaxed.cif,-0.001080785,-9.674134704029421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cd2Pd_relaxed.cif,-0.4896695,Sr2Cd2Pd,4.4,2.0591260281974
InvDesFlow-AL-DPO,Sr2Sn4IrPd3_relaxed.cif,0.00031615794,-0.194814286638572,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Sn4IrPd3_relaxed.cif,-0.63637537,Sr2Sn4IrPd3,6.8,4.621688003316537
InvDesFlow-AL-DPO,RbNa2LiCa2F8_relaxed.cif,0.9988874,-1.1321815519858385,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa2LiCa2F8_relaxed.cif,-3.5406246,RbNa2LiCa2F8,3.642857142857143,1.7157731642091876
InvDesFlow-AL-DPO,Sc2SbMoH_relaxed.cif,0.0005028248,-1.803947251870635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2SbMoH_relaxed.cif,-0.6721332,Sc2SbMoH,4.0,4.0
InvDesFlow-AL-DPO,Sm2GaBr_relaxed.cif,-0.0011244118,-3.386020800045547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2GaBr_relaxed.cif,-1.0794531,Sm2GaBr,5.25,1.299038105676658
InvDesFlow-AL-DPO,Sm2Al3Ru_relaxed.cif,0.00016803667,-1.1908680199387317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Al3Ru_relaxed.cif,-0.56363726,Sm2Al3Ru,9.0,4.242640687119285
InvDesFlow-AL-DPO,SrLi3Sn8_relaxed.cif,-0.00015564635,-0.8779280958234131,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi3Sn8_relaxed.cif,-0.30904174,SrLi3Sn8,8.833333333333334,3.131382371342656
InvDesFlow-AL-DPO,Sm8Ni3PtI4_relaxed.cif,-0.0013110563,-6.64328038789517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8Ni3PtI4_relaxed.cif,-0.8865684,Sm8Ni3PtI4,4.5,1.5
InvDesFlow-AL-DPO,Re2Pt7_relaxed.cif,-0.002295591,-6.873680657608905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re2Pt7_relaxed.cif,-0.08475276,Re2Pt7,11.777777777777779,0.41573970964154905
InvDesFlow-AL-DPO,ScSn2Pt_relaxed.cif,0.00036082044,-0.9819580283790956,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSn2Pt_relaxed.cif,-0.7021971,ScSn2Pt,8.0,1.224744871391589
InvDesFlow-AL-DPO,Sm3ZrIn3Se8_relaxed.cif,0.9999964,-8.434893725885486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3ZrIn3Se8_relaxed.cif,-1.4064996,Sm3ZrIn3Se8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Sm2ZrAg_relaxed.cif,-0.0006684959,-7.267506732799826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ZrAg_relaxed.cif,-0.087951794,Sm2ZrAg,12.0,0.0
InvDesFlow-AL-DPO,ScZnTeO_relaxed.cif,1.0006039,-1.6158795841116935,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScZnTeO_relaxed.cif,-1.9539005,ScZnTeO,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Sm5Cd4Hg_relaxed.cif,-0.0010217838,-7.24431956556057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5Cd4Hg_relaxed.cif,-0.34545553,Sm5Cd4Hg,8.0,0.0
InvDesFlow-AL-DPO,Sr3Tl9GePd7_relaxed.cif,-0.0017780252,-0.4355376302928344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Tl9GePd7_relaxed.cif,-0.37209964,Sr3Tl9GePd7,4.45,2.43874967965144
InvDesFlow-AL-DPO,Sr2HgPb_relaxed.cif,1.0280731,-0.6712882492504691,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2HgPb_relaxed.cif,-0.5650586,Sr2HgPb,8.0,0.0
InvDesFlow-AL-DPO,Sr2LiBr5_relaxed.cif,0.99970734,-0.3442296381869377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiBr5_relaxed.cif,-1.9333827,Sr2LiBr5,3.25,1.8540496217739157
InvDesFlow-AL-DPO,Sm5Ag4Pb_relaxed.cif,-0.0002398938,-3.096044068029948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5Ag4Pb_relaxed.cif,-0.3347717,Sm5Ag4Pb,8.4,1.2
InvDesFlow-AL-DPO,SnH4I5_relaxed.cif,0.9994879,-0.5180962816719208,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnH4I5_relaxed.cif,-0.4447359,SnH4I5,1.6,1.2
InvDesFlow-AL-DPO,Sr2CaHoTe4_relaxed.cif,1.0003328,-6.945908024530734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaHoTe4_relaxed.cif,-1.7236751,Sr2CaHoTe4,6.0,0.0
InvDesFlow-AL-DPO,SmCoSnIr_relaxed.cif,-0.00044370815,-7.371867418098899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCoSnIr_relaxed.cif,-0.16889226,SmCoSnIr,8.0,0.0
InvDesFlow-AL-DPO,Sm2Cu2Sn_relaxed.cif,0.0004883148,-6.986993848248004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Cu2Sn_relaxed.cif,-0.43288264,Sm2Cu2Sn,5.4,3.0724582991474434
InvDesFlow-AL-DPO,Sc2GaCo_relaxed.cif,-0.0006754622,-0.2475703597045103,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2GaCo_relaxed.cif,-0.5077976,Sc2GaCo,7.25,0.4330127018922193
InvDesFlow-AL-DPO,SmHo2GaC_relaxed.cif,-0.0008338019,-1.2360467338921202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2GaC_relaxed.cif,-0.4289545,SmHo2GaC,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrPrTlAg_relaxed.cif,-0.0006750412,-5.349591616500574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPrTlAg_relaxed.cif,-0.28553033,SrPrTlAg,8.0,0.0
InvDesFlow-AL-DPO,Sr2Li2CeSi2_relaxed.cif,4.68567e-05,-1.2522210532437385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Li2CeSi2_relaxed.cif,-0.36026078,Sr2Li2CeSi2,5.142857142857143,3.0904725218262765
InvDesFlow-AL-DPO,SrMg3Cd2_relaxed.cif,-0.0014246777,-0.4513036074554377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg3Cd2_relaxed.cif,-0.18309084,SrMg3Cd2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,Sr7N2_relaxed.cif,-0.0019086003,-6.178240321720162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr7N2_relaxed.cif,-0.4349415,Sr7N2,2.6666666666666665,1.8257418583505538
InvDesFlow-AL-DPO,Sr(CO3)2_relaxed.cif,0.99892974,-0.5904368371092679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(CO3)2_relaxed.cif,-2.0812032,Sr(CO3)2,2.111111111111111,1.9116278371205837
InvDesFlow-AL-DPO,ScTlTe2_relaxed.cif,1.0018499,-0.1824992145935972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTlTe2_relaxed.cif,-1.0222543,ScTlTe2,4.5,1.5
InvDesFlow-AL-DPO,Sc4Ga3Cu_relaxed.cif,-0.0013748854,-0.6031176734574663,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4Ga3Cu_relaxed.cif,-0.55041075,Sc4Ga3Cu,8.0,0.0
InvDesFlow-AL-DPO,Sc3Al3Si2Ru_relaxed.cif,5.558133e-05,-3.4625273060516446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Al3Si2Ru_relaxed.cif,-0.739406,Sc3Al3Si2Ru,5.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,SrCdAg2_relaxed.cif,-0.001109153,1.883206238970241e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCdAg2_relaxed.cif,-0.2945531,SrCdAg2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,SrCrSbO6_relaxed.cif,1.0005031,-0.1101059362867417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCrSbO6_relaxed.cif,-2.2713978,SrCrSbO6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,SmHo17_relaxed.cif,-0.0008479096,-0.2960790238384084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo17_relaxed.cif,0.016623378,SmHo17,12.0,0.0
InvDesFlow-AL-DPO,Sc2GaFe_relaxed.cif,-0.0013265833,-1.0836292393706145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2GaFe_relaxed.cif,-0.3425391,Sc2GaFe,8.5,0.5
InvDesFlow-AL-DPO,Re2B_relaxed.cif,-0.00013447553,-1.3443304160094268e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re2B_relaxed.cif,-0.2442868,Re2B,3.0,1.4142135623730951
InvDesFlow-AL-DPO,ScReO6_relaxed.cif,0.001239188,-0.1085193359331434,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScReO6_relaxed.cif,-2.333471,ScReO6,2.25,1.920286436967152
InvDesFlow-AL-DPO,Sr6MgPb7_relaxed.cif,-0.0015960522,-0.3691977858171531,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6MgPb7_relaxed.cif,-0.50379,Sr6MgPb7,5.5,2.2280677086403173
InvDesFlow-AL-DPO,Sm2Ga4Cu3_relaxed.cif,-0.0009088516,-6.4035254268105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ga4Cu3_relaxed.cif,-0.4549101,Sm2Ga4Cu3,7.555555555555555,3.8618104882183926
InvDesFlow-AL-DPO,SmTlCu4_relaxed.cif,-0.0008827895,-7.17378931779473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTlCu4_relaxed.cif,-0.1858793,SmTlCu4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,SrAl4ZnAg_relaxed.cif,-0.00030723214,-0.0451877269257758,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAl4ZnAg_relaxed.cif,-0.25509295,SrAl4ZnAg,6.857142857142857,3.757984696561687
InvDesFlow-AL-DPO,Sr4Li3Si_relaxed.cif,-0.00067536905,-0.0335610489722931,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Li3Si_relaxed.cif,-0.124381244,Sr4Li3Si,3.125,0.9270248108869579
InvDesFlow-AL-DPO,RbTmIn3_relaxed.cif,-0.00066860765,-1.1278500600831745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTmIn3_relaxed.cif,-0.28387028,RbTmIn3,6.8,2.4000000000000004
InvDesFlow-AL-DPO,ScTiNiIr_relaxed.cif,-0.000567846,-0.9907850510592296,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTiNiIr_relaxed.cif,-0.7334503,ScTiNiIr,8.0,1.0
InvDesFlow-AL-DPO,SrRh_relaxed.cif,-0.0017688684,-4.1759964208836827e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrRh_relaxed.cif,0.027015537,SrRh,8.0,0.0
InvDesFlow-AL-DPO,SrMgIn6_relaxed.cif,-0.0017793737,-1.0867912320558153,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgIn6_relaxed.cif,-0.23458332,SrMgIn6,11.0,1.0
InvDesFlow-AL-DPO,Sr2NiH6_relaxed.cif,0.9968349,-2.829118103587363e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2NiH6_relaxed.cif,-0.60710645,Sr2NiH6,4.0,4.546060565661952
InvDesFlow-AL-DPO,Sm6As5P_relaxed.cif,-0.0014235266,-5.498712497900637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6As5P_relaxed.cif,-1.4713094,Sm6As5P,6.0,0.0
InvDesFlow-AL-DPO,Sr2TlAs3Pt4_relaxed.cif,-0.0006317571,-1.814580197535752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TlAs3Pt4_relaxed.cif,-0.7191652,Sr2TlAs3Pt4,6.0,5.176871642217914
InvDesFlow-AL-DPO,SmMgTlIn7Pb2_relaxed.cif,-0.0009501353,-0.0224177915986154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMgTlIn7Pb2_relaxed.cif,-0.15912947,SmMgTlIn7Pb2,12.0,0.0
InvDesFlow-AL-DPO,Sb4Te5S9_relaxed.cif,0.99913013,-1.1047262229092096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb4Te5S9_relaxed.cif,-0.4562941,Sb4Te5S9,1.9444444444444444,0.7049209744694178
InvDesFlow-AL-DPO,RbSnH13N4Cl_relaxed.cif,1.0006251,-0.0798889559547814,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSnH13N4Cl_relaxed.cif,-0.58778757,RbSnH13N4Cl,1.75,1.0897247358851685
InvDesFlow-AL-DPO,SmSiHRh_relaxed.cif,0.0014821552,-1.833426338387849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSiHRh_relaxed.cif,-0.970889,SmSiHRh,4.0,0.0
InvDesFlow-AL-DPO,SrCaSmNi_relaxed.cif,-0.0015438497,-5.983468731724675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaSmNi_relaxed.cif,-0.10607901,SrCaSmNi,5.25,1.6393596310755
InvDesFlow-AL-DPO,RbNi2F6_relaxed.cif,0.99753106,-1.5016159128605485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNi2F6_relaxed.cif,-2.252107,RbNi2F6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Sc2InAg2Pd3_relaxed.cif,-1.7106533e-05,-1.02862332599391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2InAg2Pd3_relaxed.cif,-0.64025956,Sc2InAg2Pd3,8.0,0.0
InvDesFlow-AL-DPO,Sm2ErTm_relaxed.cif,-0.00038208812,-0.403377374821965,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ErTm_relaxed.cif,0.014609978,Sm2ErTm,12.0,0.0
InvDesFlow-AL-DPO,SrBr_relaxed.cif,0.0017994121,-1.032566660998592e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrBr_relaxed.cif,-1.6540681,SrBr,6.0,0.0
InvDesFlow-AL-DPO,ScHgPd_relaxed.cif,-0.0012945272,-0.0460612828458473,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHgPd_relaxed.cif,-0.65511084,ScHgPd,10.0,0.0
InvDesFlow-AL-DPO,SmDy5Tl5Ga_relaxed.cif,-0.00084155425,-6.945238656773687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy5Tl5Ga_relaxed.cif,-0.39355218,SmDy5Tl5Ga,8.0,0.0
InvDesFlow-AL-DPO,Sr(LaPt)2_relaxed.cif,-0.0008999333,-5.3664762648242674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(LaPt)2_relaxed.cif,-0.9455867,Sr(LaPt)2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,SmY7HgO_relaxed.cif,-0.0018112548,-0.1107386037062834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmY7HgO_relaxed.cif,-0.72569263,SmY7HgO,5.5,4.588027898781785
InvDesFlow-AL-DPO,SrIn3Ag4_relaxed.cif,-0.0011180267,-0.8103265910174523,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn3Ag4_relaxed.cif,-0.20943095,SrIn3Ag4,6.0,1.4142135623730951
InvDesFlow-AL-DPO,ReNiIrRh_relaxed.cif,-0.0016333088,-1.4401557261239022,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReNiIrRh_relaxed.cif,-0.11013079,ReNiIrRh,12.0,0.0
InvDesFlow-AL-DPO,Sm2YPbO_relaxed.cif,-0.00031209737,-4.280755805571263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2YPbO_relaxed.cif,-1.6039855,Sm2YPbO,4.8,3.919183588453085
InvDesFlow-AL-DPO,S8Br_relaxed.cif,1.0005982,-0.720963007333827,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/S8Br_relaxed.cif,-0.4487644,S8Br,1.7777777777777777,0.41573970964154905
InvDesFlow-AL-DPO,RbMnHg2H2F6_relaxed.cif,1.0013548,-1.9267680005760075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMnHg2H2F6_relaxed.cif,-2.121212,RbMnHg2H2F6,2.6666666666666665,2.0548046676563256
InvDesFlow-AL-DPO,Sm2DyMgCdAu3_relaxed.cif,-0.00016126782,-0.1044483767868341,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2DyMgCdAu3_relaxed.cif,-0.6766603,Sm2DyMgCdAu3,7.875,0.33071891388307384
InvDesFlow-AL-DPO,SmDySbAs_relaxed.cif,-0.0015737526,-0.0119845073290145,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDySbAs_relaxed.cif,-1.3786663,SmDySbAs,6.0,0.0
InvDesFlow-AL-DPO,SiSnTe4_relaxed.cif,0.99928534,-0.0189877245605518,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiSnTe4_relaxed.cif,-0.34851563,SiSnTe4,2.0,1.4142135623730951
InvDesFlow-AL-DPO,Sm2CdSbTeS7_relaxed.cif,0.9997034,-1.1137024597545824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2CdSbTeS7_relaxed.cif,-1.3171363,Sm2CdSbTeS7,3.0,1.5811388300841898
InvDesFlow-AL-DPO,ScRu2_relaxed.cif,1.4882535e-05,-2.956260476252539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScRu2_relaxed.cif,-0.3980685,ScRu2,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,SmPdPb_relaxed.cif,-0.00032640249,-5.5048100136474593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmPdPb_relaxed.cif,-0.6768656,SmPdPb,6.333333333333333,3.299831645537222
InvDesFlow-AL-DPO,SmBeAu_relaxed.cif,-0.0006639138,-0.6617130696712211,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmBeAu_relaxed.cif,-0.4859289,SmBeAu,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sn3Cl5_relaxed.cif,1.0009753,-0.1744332157180431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3Cl5_relaxed.cif,-1.3129252,Sn3Cl5,1.9375,0.8267972847076845
InvDesFlow-AL-DPO,SnBi_relaxed.cif,0.0021271594,-0.3199432421847816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnBi_relaxed.cif,-0.02845487,SnBi,6.0,0.0
InvDesFlow-AL-DPO,SrCaTl3In2Sn_relaxed.cif,-0.00059934333,-0.0294704976208229,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaTl3In2Sn_relaxed.cif,-0.3465538,SrCaTl3In2Sn,11.375,0.8569568250501305
InvDesFlow-AL-DPO,Sr(MgHg4)2_relaxed.cif,-0.0019460618,-0.0771223449440362,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(MgHg4)2_relaxed.cif,-0.26238853,Sr(MgHg4)2,8.545454545454545,2.0610516452281153
InvDesFlow-AL-DPO,Sr2AgPt9_relaxed.cif,-0.001980111,-6.802365716365403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AgPt9_relaxed.cif,-0.47921932,Sr2AgPt9,7.833333333333333,1.0671873729054748
InvDesFlow-AL-DPO,Sc4InCu2Os_relaxed.cif,-0.0007400252,-3.998096244578238e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4InCu2Os_relaxed.cif,-0.3821091,Sc4InCu2Os,7.75,0.4330127018922193
InvDesFlow-AL-DPO,SrCa2Br6_relaxed.cif,0.999331,-9.945413114128533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2Br6_relaxed.cif,-2.0370936,SrCa2Br6,4.0,1.4142135623730951
InvDesFlow-AL-DPO,SrHg5Pd_relaxed.cif,-0.0007542968,-0.6820984293214917,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHg5Pd_relaxed.cif,-0.3137169,SrHg5Pd,6.285714285714286,3.9897828696482693
InvDesFlow-AL-DPO,Sr2CaAsO_relaxed.cif,0.9985726,-1.644885941660463,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaAsO_relaxed.cif,-1.906456,Sr2CaAsO,2.6,1.2
InvDesFlow-AL-DPO,Sm2Y3Sc_relaxed.cif,-0.0007615611,-0.417275084075122,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Y3Sc_relaxed.cif,0.0034769922,Sm2Y3Sc,12.0,0.0
InvDesFlow-AL-DPO,Sm(Fe2Sn)2_relaxed.cif,-5.5991113e-05,-6.385932320099976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(Fe2Sn)2_relaxed.cif,-0.05958073,Sm(Fe2Sn)2,6.0,0.9258200997725514
InvDesFlow-AL-DPO,ScCuPt_relaxed.cif,-0.000530757,-7.297936674527754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCuPt_relaxed.cif,-0.82174146,ScCuPt,9.0,0.816496580927726
InvDesFlow-AL-DPO,Sr2Li2Br_relaxed.cif,0.0013406575,-2.924614816596751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Li2Br_relaxed.cif,-0.7189199,Sr2Li2Br,6.0,2.6832815729997477
InvDesFlow-AL-DPO,Sm3PbAu2_relaxed.cif,-0.00034619868,-6.881884788999139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3PbAu2_relaxed.cif,-0.708019,Sm3PbAu2,8.666666666666666,1.4907119849998596
InvDesFlow-AL-DPO,SrCeZnAu_relaxed.cif,-0.00084044784,-0.0629580674886865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCeZnAu_relaxed.cif,-0.46660402,SrCeZnAu,7.75,1.6393596310755
InvDesFlow-AL-DPO,Sn2Se2IBr5_relaxed.cif,0.9993597,-0.5764657767483301,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2Se2IBr5_relaxed.cif,-0.86317015,Sn2Se2IBr5,1.4,0.9165151389911681
InvDesFlow-AL-DPO,Sc2CoHg_relaxed.cif,-0.0011321753,-9.115638558916862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CoHg_relaxed.cif,-0.4059543,Sc2CoHg,7.0,3.3166247903554
InvDesFlow-AL-DPO,ScTlPb2_relaxed.cif,-0.0014963411,-0.538094409273401,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTlPb2_relaxed.cif,-0.18008563,ScTlPb2,8.0,2.8284271247461903
InvDesFlow-AL-DPO,ScBe4Co_relaxed.cif,-0.0025339127,-2.114425737561692e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScBe4Co_relaxed.cif,-0.23236725,ScBe4Co,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Sm(CdPb)2_relaxed.cif,-0.0011449158,-0.1416510573901568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(CdPb)2_relaxed.cif,-0.2735738,Sm(CdPb)2,10.0,1.7888543819998317
InvDesFlow-AL-DPO,ScPdPtAu_relaxed.cif,0.00013557449,-0.0180610320691474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScPdPtAu_relaxed.cif,-0.90619874,ScPdPtAu,12.0,0.0
InvDesFlow-AL-DPO,S3ClO16_relaxed.cif,0.999365,-0.2855313014174216,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/S3ClO16_relaxed.cif,-1.4413242,S3ClO16,1.6,1.2
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InvDesFlow-AL-DPO,SnAu2S3Cl2_relaxed.cif,0.9997128,-1.1281872518798413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnAu2S3Cl2_relaxed.cif,-0.68073297,SnAu2S3Cl2,2.5,1.0
InvDesFlow-AL-DPO,Sm3(CdIn2)2_relaxed.cif,0.00013171509,-0.8517692037431172,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3(CdIn2)2_relaxed.cif,-0.41587353,Sm3(CdIn2)2,8.0,2.943920288775949
InvDesFlow-AL-DPO,SnHg17_relaxed.cif,-0.00072845817,-0.0978593304873139,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHg17_relaxed.cif,0.07747044,SnHg17,6.888888888888889,0.9938079899999066
InvDesFlow-AL-DPO,Sc2Ga3Pd3RuRh_relaxed.cif,-0.00067669153,-1.1297477919567885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Ga3Pd3RuRh_relaxed.cif,-0.7718098,Sc2Ga3Pd3RuRh,8.4,0.4898979485566356
InvDesFlow-AL-DPO,ReIr(PtRh)4_relaxed.cif,-0.0010500252,-5.0551408213307366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReIr(PtRh)4_relaxed.cif,-0.058515534,ReIr(PtRh)4,12.0,0.0
InvDesFlow-AL-DPO,SmGaCu_relaxed.cif,-0.00037847087,-1.0063819796940794,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGaCu_relaxed.cif,-0.47887573,SmGaCu,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sc4AlGa3_relaxed.cif,-0.0011724494,-0.7051665464719784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4AlGa3_relaxed.cif,-0.5883631,Sc4AlGa3,8.0,0.0
InvDesFlow-AL-DPO,ScCo2Rh_relaxed.cif,-0.0015617013,-0.0164885661841155,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCo2Rh_relaxed.cif,-0.40150255,ScCo2Rh,12.0,0.0
InvDesFlow-AL-DPO,RbTl2(ZnS2)2_relaxed.cif,1.0009298,-0.5589576312927964,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl2(ZnS2)2_relaxed.cif,-0.9586855,RbTl2(ZnS2)2,3.111111111111111,1.4487116456005886
InvDesFlow-AL-DPO,SmHoPtCl_relaxed.cif,3.349036e-05,-0.7396069496378914,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoPtCl_relaxed.cif,-1.5677819,SmHoPtCl,4.0,1.224744871391589
InvDesFlow-AL-DPO,Sr3In3F14_relaxed.cif,1.0021753,-4.973708507142471,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3In3F14_relaxed.cif,-3.4691272,Sr3In3F14,2.8,2.293468988235943
InvDesFlow-AL-DPO,Sr7Pd2N_relaxed.cif,-0.0008710623,-0.051269134770395,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr7Pd2N_relaxed.cif,-0.4666431,Sr7Pd2N,2.8,1.7776388834631178
InvDesFlow-AL-DPO,SrHo(InHg2)2_relaxed.cif,-0.0020433553,-6.180600205028374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHo(InHg2)2_relaxed.cif,-0.406901,SrHo(InHg2)2,7.75,0.4330127018922193
InvDesFlow-AL-DPO,SmMg(GaPd)2_relaxed.cif,1.2479722e-06,4.989514146388285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMg(GaPd)2_relaxed.cif,-0.73798764,SmMg(GaPd)2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,SrPrPdSe3_relaxed.cif,0.9997816,-0.4007067614221626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPrPdSe3_relaxed.cif,-1.7853729,SrPrPdSe3,3.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,SrLa3Co_relaxed.cif,-0.0009722486,-7.335169415595038e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa3Co_relaxed.cif,-0.089764215,SrLa3Co,4.8,3.919183588453085
InvDesFlow-AL-DPO,RbNaInHg_relaxed.cif,-0.0018059872,-0.9481083014180696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaInHg_relaxed.cif,-0.13445112,RbNaInHg,5.0,2.9154759474226504
InvDesFlow-AL-DPO,SF5_relaxed.cif,1.0016272,-1.0571151513713275,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SF5_relaxed.cif,-1.9973891,SF5,1.6666666666666667,1.4907119849998596
InvDesFlow-AL-DPO,SmYTmZn_relaxed.cif,-0.0006969422,-6.681518507266377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYTmZn_relaxed.cif,-0.15555866,SmYTmZn,7.0,3.3166247903554
InvDesFlow-AL-DPO,Sr3CaP2_relaxed.cif,0.9992652,-1.3368375781282273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3CaP2_relaxed.cif,-0.9008155,Sr3CaP2,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,SrCa4Ce3Se8_relaxed.cif,-0.00038973987,-1.0970631332784553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa4Ce3Se8_relaxed.cif,-2.1395822,SrCa4Ce3Se8,6.0,0.0
InvDesFlow-AL-DPO,Sr2SmAgS4_relaxed.cif,0.9998915,-0.648857618802352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2SmAgS4_relaxed.cif,-2.0206757,Sr2SmAgS4,6.0,0.0
InvDesFlow-AL-DPO,ScCrNiB2_relaxed.cif,-0.00056714565,-0.2771228878896171,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCrNiB2_relaxed.cif,-0.52676266,ScCrNiB2,5.2,5.5641710972974225
InvDesFlow-AL-DPO,Sn5Hg3Bi2_relaxed.cif,-9.319186e-05,-0.1192277904291116,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn5Hg3Bi2_relaxed.cif,-0.009544358,Sn5Hg3Bi2,5.0,0.7745966692414834
InvDesFlow-AL-DPO,Sr2TbAg2_relaxed.cif,-0.00071229786,-7.97842400519299e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TbAg2_relaxed.cif,-0.25822154,Sr2TbAg2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,SmEr(GaPt)2_relaxed.cif,-0.0011242516,-1.486053783815649,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEr(GaPt)2_relaxed.cif,-1.0792155,SmEr(GaPt)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,ScTiGa_relaxed.cif,-0.00090081245,-2.5154460300478187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTiGa_relaxed.cif,-0.44360203,ScTiGa,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Sm3DyHoZrAs6_relaxed.cif,-0.0014314055,-8.054585090103549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3DyHoZrAs6_relaxed.cif,-1.4291072,Sm3DyHoZrAs6,6.0,0.0
InvDesFlow-AL-DPO,SnH5(CO4)2_relaxed.cif,0.9977884,-6.530681623701558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnH5(CO4)2_relaxed.cif,-1.5740321,SnH5(CO4)2,1.75,1.5206906325745548
InvDesFlow-AL-DPO,SeCl3_relaxed.cif,1.0012542,-5.380925989532949,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SeCl3_relaxed.cif,-0.54923666,SeCl3,1.5,0.5
InvDesFlow-AL-DPO,SrMgCdInGa_relaxed.cif,-0.0020133331,-0.0188498373087826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgCdInGa_relaxed.cif,-0.32861137,SrMgCdInGa,6.0,3.03315017762062
InvDesFlow-AL-DPO,SmYGaCl_relaxed.cif,-0.00034739822,-0.0422321521303761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYGaCl_relaxed.cif,-1.2472433,SmYGaCl,6.0,0.0
InvDesFlow-AL-DPO,RbVZn3Mo2HO12_relaxed.cif,0.998896,-2.671886368958291,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbVZn3Mo2HO12_relaxed.cif,-1.9460292,RbVZn3Mo2HO12,2.05,1.023474474522936
InvDesFlow-AL-DPO,Sr2In2Pb_relaxed.cif,-0.00018250197,-4.1267446727763057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2In2Pb_relaxed.cif,-0.46699244,Sr2In2Pb,6.0,1.6733200530681511
InvDesFlow-AL-DPO,SrMg(C2O7)2_relaxed.cif,0.9983262,-0.3294411238029852,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg(C2O7)2_relaxed.cif,-1.7932392,SrMg(C2O7)2,1.75,1.3369741957120937
InvDesFlow-AL-DPO,ScTi2GaN_relaxed.cif,-0.0007608086,-2.3859096837650617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTi2GaN_relaxed.cif,-1.1200914,ScTi2GaN,4.8,3.919183588453085
InvDesFlow-AL-DPO,ScHgPb2_relaxed.cif,-0.0028735176,-5.902960953894853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHgPb2_relaxed.cif,-0.17279935,ScHgPb2,8.0,2.8284271247461903
InvDesFlow-AL-DPO,Sm4Dy3Hg2_relaxed.cif,-0.0017486401,-0.2569699556134336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4Dy3Hg2_relaxed.cif,-0.19157237,Sm4Dy3Hg2,5.111111111111111,2.6851213274654606
InvDesFlow-AL-DPO,ReIrPd_relaxed.cif,-0.0012294091,-0.0394900981439385,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReIrPd_relaxed.cif,-0.034847453,ReIrPd,12.0,0.0
InvDesFlow-AL-DPO,ScInGa2_relaxed.cif,-0.001014486,-1.259093185531725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInGa2_relaxed.cif,-0.39967328,ScInGa2,12.0,0.0
InvDesFlow-AL-DPO,SrPrAu2_relaxed.cif,-0.00041402876,-0.0150806108399803,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPrAu2_relaxed.cif,-0.778844,SrPrAu2,8.0,1.0
InvDesFlow-AL-DPO,SnSbPt5_relaxed.cif,0.00068855286,-0.0078256876104207,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnSbPt5_relaxed.cif,-0.30331105,SnSbPt5,10.285714285714286,1.2777531299998799
InvDesFlow-AL-DPO,Sc2SnI2_relaxed.cif,-0.0010540001,-1.9530306230644883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2SnI2_relaxed.cif,-1.15987,Sc2SnI2,4.8,1.469693845669907
InvDesFlow-AL-DPO,Sr2MgTl_relaxed.cif,-0.0031831115,-4.62751924103854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgTl_relaxed.cif,-0.20430249,Sr2MgTl,4.5,1.5
InvDesFlow-AL-DPO,Sm2GaHRh6_relaxed.cif,-0.0008125305,-0.987434261225858,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2GaHRh6_relaxed.cif,-0.5529432,Sm2GaHRh6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Sm8RuRh3Br4_relaxed.cif,8.464977e-05,-7.550546684379156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8RuRh3Br4_relaxed.cif,-1.1554273,Sm8RuRh3Br4,4.5,1.5
InvDesFlow-AL-DPO,Sm2Fe2SiRu5_relaxed.cif,-0.00032637268,-1.3988252358786528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Fe2SiRu5_relaxed.cif,-0.22945432,Sm2Fe2SiRu5,4.6,1.4966629547095764
InvDesFlow-AL-DPO,SrLiSmEu_relaxed.cif,-0.0010745898,-0.0299192781341497,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiSmEu_relaxed.cif,0.009559974,SrLiSmEu,7.0,1.7320508075688772
InvDesFlow-AL-DPO,Sn11Hg5Pb2_relaxed.cif,-0.001756236,-0.1170973393981348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn11Hg5Pb2_relaxed.cif,0.014649734,Sn11Hg5Pb2,11.333333333333334,0.816496580927726
InvDesFlow-AL-DPO,RbMnCdS4_relaxed.cif,0.9984809,-1.6785561441986033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMnCdS4_relaxed.cif,-0.9375328,RbMnCdS4,2.5714285714285716,1.8405855323893037
InvDesFlow-AL-DPO,SmCd17GaBi_relaxed.cif,-0.0025515854,-0.0080250277730177,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCd17GaBi_relaxed.cif,-0.1123444,SmCd17GaBi,9.35,2.3510635891017495
InvDesFlow-AL-DPO,SmMg2Tl2Hg_relaxed.cif,-0.0015328638,-5.90490855263815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMg2Tl2Hg_relaxed.cif,-0.24858107,SmMg2Tl2Hg,8.0,0.0
InvDesFlow-AL-DPO,RbPtF4_relaxed.cif,0.99942505,-0.8911625406957281,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPtF4_relaxed.cif,-2.217419,RbPtF4,2.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,SmHoSe2_relaxed.cif,-0.0022200458,-1.3305937893102011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoSe2_relaxed.cif,-2.0142171,SmHoSe2,6.0,0.0
InvDesFlow-AL-DPO,RbMg(ZnPt)2_relaxed.cif,-0.001002565,-7.802208082289807e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMg(ZnPt)2_relaxed.cif,-0.47103748,RbMg(ZnPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,SmTmAlCd_relaxed.cif,-0.00012344867,-8.109146168210377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmAlCd_relaxed.cif,-0.32740664,SmTmAlCd,8.0,0.0
InvDesFlow-AL-DPO,RbNa2BiTeO5_relaxed.cif,1.0010515,-0.2850504317503595,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa2BiTeO5_relaxed.cif,-1.7115009,RbNa2BiTeO5,2.1,1.2206555615733703
InvDesFlow-AL-DPO,RbTeO3_relaxed.cif,0.99788713,-1.0426355567218697,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTeO3_relaxed.cif,-1.6769795,RbTeO3,2.5,1.6881943016134133
InvDesFlow-AL-DPO,SmIr3_relaxed.cif,0.0003863722,-1.0683113603453411,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmIr3_relaxed.cif,-0.56714296,SmIr3,7.5,2.0615528128088303
InvDesFlow-AL-DPO,RbZn2SnCl8_relaxed.cif,1.0003558,-3.4740291341409524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZn2SnCl8_relaxed.cif,-1.6474178,RbZn2SnCl8,2.0833333333333335,1.3819269959814167
InvDesFlow-AL-DPO,Sc6Tl2Ga3Hg_relaxed.cif,-0.001461301,-4.510138128453199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6Tl2Ga3Hg_relaxed.cif,-0.5074127,Sc6Tl2Ga3Hg,8.166666666666666,0.372677996249965
InvDesFlow-AL-DPO,SrCd2Hg9_relaxed.cif,-0.0016898885,-0.7210817341734729,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd2Hg9_relaxed.cif,-0.14079559,SrCd2Hg9,6.166666666666667,3.5784850922639815
InvDesFlow-AL-DPO,Sr2In3AgPd4_relaxed.cif,-0.00095497444,-0.3392913851186787,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2In3AgPd4_relaxed.cif,-0.5736726,Sr2In3AgPd4,6.0,3.03315017762062
InvDesFlow-AL-DPO,RbNi4P3_relaxed.cif,-0.00047079846,-1.446892145048024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNi4P3_relaxed.cif,-0.58068997,RbNi4P3,5.5,2.7838821814150108
InvDesFlow-AL-DPO,SrLi2(AsPd)2_relaxed.cif,-0.00041354075,-1.0737733190446901e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2(AsPd)2_relaxed.cif,-0.8264725,SrLi2(AsPd)2,7.714285714285714,3.4522988495984492
InvDesFlow-AL-DPO,Sc3Zn2(HgAu)2_relaxed.cif,-0.0008539632,-0.010531834805956,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Zn2(HgAu)2_relaxed.cif,-0.5083816,Sc3Zn2(HgAu)2,6.555555555555555,5.0356751971665155
InvDesFlow-AL-DPO,ScSn5Os_relaxed.cif,0.00079011545,-1.9897718800363384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSn5Os_relaxed.cif,-0.22338319,ScSn5Os,6.0,2.5634797778466227
InvDesFlow-AL-DPO,RbNa2OsO5_relaxed.cif,1.0156184,-0.3685267369323048,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa2OsO5_relaxed.cif,-1.8088819,RbNa2OsO5,2.4444444444444446,1.7069212773041351
InvDesFlow-AL-DPO,SrHg7_relaxed.cif,-0.0020927787,-0.19282560626581,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHg7_relaxed.cif,-0.2615675,SrHg7,8.5,0.7071067811865476
InvDesFlow-AL-DPO,Sr3H2Br_relaxed.cif,0.99741364,-2.874644885866892e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3H2Br_relaxed.cif,-0.9772779,Sr3H2Br,3.75,1.4215601757693317
InvDesFlow-AL-DPO,Sn9Au_relaxed.cif,0.00019149855,-0.2249723926168932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn9Au_relaxed.cif,-0.036827415,Sn9Au,6.4,3.52703841770968
InvDesFlow-AL-DPO,SiNi2Au_relaxed.cif,0.0016266182,-6.601869728517662e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiNi2Au_relaxed.cif,-0.38806218,SiNi2Au,7.5,2.8722813232690143
InvDesFlow-AL-DPO,SrLiAlSn2_relaxed.cif,0.000989195,-0.230874212205966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiAlSn2_relaxed.cif,-0.46993887,SrLiAlSn2,6.8,4.621688003316537
InvDesFlow-AL-DPO,RbNaInBr3_relaxed.cif,0.9978322,-1.1061963227757482e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaInBr3_relaxed.cif,-1.6711335,RbNaInBr3,3.8333333333333335,1.674979270186815
InvDesFlow-AL-DPO,Sr2AgOsO6_relaxed.cif,-0.0009415746,-1.9083466192216565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AgOsO6_relaxed.cif,-2.1259978,Sr2AgOsO6,2.6,2.0099751242241783
InvDesFlow-AL-DPO,Sr2MgSbPd6_relaxed.cif,-0.0005263537,-6.79914154715065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgSbPd6_relaxed.cif,-0.7098646,Sr2MgSbPd6,6.2,0.39999999999999997
InvDesFlow-AL-DPO,SmRh_relaxed.cif,-0.0014550909,-9.770501632250144e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmRh_relaxed.cif,-0.745875,SmRh,8.0,0.0
InvDesFlow-AL-DPO,SrPd2Pt_relaxed.cif,-0.0006372258,-7.853754944778782e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPd2Pt_relaxed.cif,-0.550802,SrPd2Pt,5.0,1.7320508075688772
InvDesFlow-AL-DPO,RbTlZnIn2_relaxed.cif,-0.0012119487,-0.0375251767417021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlZnIn2_relaxed.cif,-0.08895325,RbTlZnIn2,6.8,4.621688003316537
InvDesFlow-AL-DPO,ScCdIn_relaxed.cif,-0.0016198792,-1.3746229464789168,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCdIn_relaxed.cif,-0.27583885,ScCdIn,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Sc6GaSn2_relaxed.cif,0.0006204136,-1.3859928235942048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6GaSn2_relaxed.cif,-0.59773725,Sc6GaSn2,7.0,2.309401076758503
InvDesFlow-AL-DPO,SiOs_relaxed.cif,0.0014127381,-5.156538414414124,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiOs_relaxed.cif,-0.40297318,SiOs,6.0,0.0
InvDesFlow-AL-DPO,SrInSe2_relaxed.cif,0.99985456,-7.86047826231705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrInSe2_relaxed.cif,-1.4023265,SrInSe2,3.0,2.1213203435596424
InvDesFlow-AL-DPO,Sb2Pd13_relaxed.cif,-0.0010476187,-4.8927729634384726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb2Pd13_relaxed.cif,-0.24391937,Sb2Pd13,11.466666666666667,1.0241527663824812
InvDesFlow-AL-DPO,SrMg2(InHg)2_relaxed.cif,-0.0012812391,-0.735896552587569,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg2(InHg)2_relaxed.cif,-0.28951693,SrMg2(InHg)2,6.285714285714286,1.4846149779161806
InvDesFlow-AL-DPO,Sr2OsO6_relaxed.cif,-0.00034789369,-0.9386434435118386,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2OsO6_relaxed.cif,-2.3599496,Sr2OsO6,2.6666666666666665,2.357022603955158
InvDesFlow-AL-DPO,SmIn2S3_relaxed.cif,1.0003864,-0.6827255268180193,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmIn2S3_relaxed.cif,-1.4528822,SmIn2S3,4.5,1.5
InvDesFlow-AL-DPO,SrIn2Ga_relaxed.cif,-0.0011276454,-0.402974521792529,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn2Ga_relaxed.cif,-0.38731307,SrIn2Ga,6.5,4.387482193696061
InvDesFlow-AL-DPO,Sm2CuRh2_relaxed.cif,-0.00070625544,-6.22577034730956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2CuRh2_relaxed.cif,-0.61468947,Sm2CuRh2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,SrIn2Sb_relaxed.cif,0.00022568926,-5.3245798142866745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn2Sb_relaxed.cif,-0.5246523,SrIn2Sb,3.75,2.947456530637899
InvDesFlow-AL-DPO,RbPHO5_relaxed.cif,0.999423,-0.9106210129577128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPHO5_relaxed.cif,-1.8037295,RbPHO5,1.75,1.3919410907075054
InvDesFlow-AL-DPO,Sr5Sn3Se11_relaxed.cif,0.9996426,-0.0744976787826964,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Sn3Se11_relaxed.cif,-1.3709269,Sr5Sn3Se11,2.736842105263158,2.0479027850888123
InvDesFlow-AL-DPO,ScNb2Au2S7_relaxed.cif,0.002288878,-0.3123635286491291,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNb2Au2S7_relaxed.cif,-1.2117356,ScNb2Au2S7,3.25,1.299038105676658
InvDesFlow-AL-DPO,Sr3Pr2HoTe6_relaxed.cif,0.99880683,-8.672995917679792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Pr2HoTe6_relaxed.cif,-1.7139933,Sr3Pr2HoTe6,6.0,0.0
InvDesFlow-AL-DPO,SmTlZn3Ir_relaxed.cif,-0.0005200617,-0.1778982095868466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTlZn3Ir_relaxed.cif,-0.38943994,SmTlZn3Ir,6.0,2.23606797749979
InvDesFlow-AL-DPO,Sr2Hg_relaxed.cif,0.00017115474,-5.8814284229361544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Hg_relaxed.cif,-0.40133613,Sr2Hg,4.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,RbLiMnC2SeO8_relaxed.cif,1.0000082,-0.5500600053389947,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiMnC2SeO8_relaxed.cif,-1.8566704,RbLiMnC2SeO8,2.0,1.1952286093343936
InvDesFlow-AL-DPO,SrLuF5_relaxed.cif,0.56921816,-3.78846894293417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLuF5_relaxed.cif,-4.3711443,SrLuF5,6.285714285714286,3.989782869648269
InvDesFlow-AL-DPO,Sr2CeDyS4_relaxed.cif,-0.0004640557,-1.4751565370510116e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CeDyS4_relaxed.cif,-2.3110833,Sr2CeDyS4,6.0,0.0
InvDesFlow-AL-DPO,Sm2Dy2YSc_relaxed.cif,-0.0011391714,-0.6710410043271599,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Dy2YSc_relaxed.cif,0.13435948,Sm2Dy2YSc,8.0,1.4142135623730951
InvDesFlow-AL-DPO,Sr2AsCl_relaxed.cif,0.9991745,-1.179656996655161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AsCl_relaxed.cif,-1.8154517,Sr2AsCl,6.0,0.0
InvDesFlow-AL-DPO,SrEr2(CdSn)2_relaxed.cif,-0.0009184927,-0.265267193036143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEr2(CdSn)2_relaxed.cif,-0.49583256,SrEr2(CdSn)2,7.142857142857143,0.3499271061118826
InvDesFlow-AL-DPO,SmYPtRh_relaxed.cif,-0.00017629564,-0.2886201972342881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYPtRh_relaxed.cif,-1.0031848,SmYPtRh,8.0,0.0
InvDesFlow-AL-DPO,Sm2HoAgB_relaxed.cif,0.0010372326,-1.3043743558648355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2HoAgB_relaxed.cif,-0.21597457,Sm2HoAgB,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmSnBiPb_relaxed.cif,-4.8071146e-05,-4.743332657710066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSnBiPb_relaxed.cif,-0.4309148,SmSnBiPb,12.0,0.0
InvDesFlow-AL-DPO,SrLiGePd_relaxed.cif,-0.00052830577,-0.0225842430775145,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiGePd_relaxed.cif,-0.63552284,SrLiGePd,4.75,1.963203164898291
InvDesFlow-AL-DPO,SmTm2CdH_relaxed.cif,-0.0017465316,-0.3577790210049318,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTm2CdH_relaxed.cif,-0.28077295,SmTm2CdH,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sm16ErPb_relaxed.cif,-0.00063241646,-7.3437600982588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm16ErPb_relaxed.cif,-0.04858063,Sm16ErPb,12.0,0.0
InvDesFlow-AL-DPO,SmGa2Fe3_relaxed.cif,-0.00060254335,-1.211344992112871e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa2Fe3_relaxed.cif,-0.27551854,SmGa2Fe3,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Sr2LiPb_relaxed.cif,-0.0020541772,-0.5333950287376099,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiPb_relaxed.cif,-0.42008734,Sr2LiPb,4.5,2.5
InvDesFlow-AL-DPO,Sm2Zn3Os_relaxed.cif,-0.0005081892,-8.752618013403341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Zn3Os_relaxed.cif,-0.3277098,Sm2Zn3Os,9.0,4.242640687119285
InvDesFlow-AL-DPO,Sm2MgAl4Pt3_relaxed.cif,-0.0003947243,-0.0480190174900955,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MgAl4Pt3_relaxed.cif,-0.9668299,Sm2MgAl4Pt3,6.0,3.03315017762062
InvDesFlow-AL-DPO,Sm2Dy(YEr)3_relaxed.cif,-0.0008264519,-0.3733592048273455,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Dy(YEr)3_relaxed.cif,0.010650575,Sm2Dy(YEr)3,12.0,0.0
InvDesFlow-AL-DPO,Sr3RuN6_relaxed.cif,8.137897e-05,-3.0250019149641507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3RuN6_relaxed.cif,-0.7096044,Sr3RuN6,2.6,1.854723699099141
InvDesFlow-AL-DPO,RbZnP_relaxed.cif,0.9982072,-9.152377593275825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZnP_relaxed.cif,-0.4183675,RbZnP,4.0,1.4142135623730951
InvDesFlow-AL-DPO,SmLuZnHg_relaxed.cif,-0.001697354,1.802298549670516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmLuZnHg_relaxed.cif,-0.3833152,SmLuZnHg,8.0,0.0
InvDesFlow-AL-DPO,ScAlCo5Si3_relaxed.cif,0.00062797964,-1.372194821283113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAlCo5Si3_relaxed.cif,-0.63811773,ScAlCo5Si3,7.7,2.193171219946131
InvDesFlow-AL-DPO,SrMgZnCdHg_relaxed.cif,-0.0008123927,-0.0535020360914144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgZnCdHg_relaxed.cif,-0.3080246,SrMgZnCdHg,5.2,2.4819347291981715
InvDesFlow-AL-DPO,Sr3CdGa_relaxed.cif,-0.001806926,-6.763834963236553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3CdGa_relaxed.cif,-0.3092898,Sr3CdGa,5.0,2.0
InvDesFlow-AL-DPO,SmAl3Rh2_relaxed.cif,0.00039001182,-3.910251819506278e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAl3Rh2_relaxed.cif,-0.92633533,SmAl3Rh2,9.0,4.123105625617661
InvDesFlow-AL-DPO,SrIn8_relaxed.cif,-0.0010646656,-0.6139597039893695,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn8_relaxed.cif,-0.20522578,SrIn8,10.222222222222221,1.987615979999813
InvDesFlow-AL-DPO,Sc4HgTe2As_relaxed.cif,-0.00087045506,-0.2541268981034073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4HgTe2As_relaxed.cif,-1.0630538,Sc4HgTe2As,5.25,0.82915619758885
InvDesFlow-AL-DPO,SnHgCl4_relaxed.cif,1.0006819,-2.0682750123490963,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHgCl4_relaxed.cif,-1.1440185,SnHgCl4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sc2In3Au5_relaxed.cif,0.0002660565,-8.279641503500859e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2In3Au5_relaxed.cif,-0.53888565,Sc2In3Au5,9.2,1.32664991614216
InvDesFlow-AL-DPO,SmCoBIr2_relaxed.cif,-0.00064082444,-7.907267411968401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCoBIr2_relaxed.cif,-0.6045726,SmCoBIr2,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmTeBr_relaxed.cif,-0.0015570633,-0.3607082446039429,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTeBr_relaxed.cif,-1.9828569,SmTeBr,4.0,1.632993161855452
InvDesFlow-AL-DPO,SmYTlBi_relaxed.cif,-0.00061487034,-0.0131606564360079,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYTlBi_relaxed.cif,-0.6191013,SmYTlBi,6.0,0.0
InvDesFlow-AL-DPO,SrGaI4_relaxed.cif,0.9991758,-1.4465442855941082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGaI4_relaxed.cif,-1.1272873,SrGaI4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Se3F13_relaxed.cif,1.0012956,-5.095282852024232,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Se3F13_relaxed.cif,-2.0694132,Se3F13,1.4375,0.9333240326917549
InvDesFlow-AL-DPO,Sc3CdNi_relaxed.cif,-0.0013024285,-1.2584453841491734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3CdNi_relaxed.cif,-0.08322941,Sc3CdNi,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sm6In2Ni_relaxed.cif,-0.0010144822,-2.4702615681132104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6In2Ni_relaxed.cif,-0.31394047,Sm6In2Ni,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,ScSnAu_relaxed.cif,0.00040691346,-2.215893391534383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSnAu_relaxed.cif,-0.63948476,ScSnAu,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,SmCdCu_relaxed.cif,-0.00063335896,-9.372937456740934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCdCu_relaxed.cif,-0.2981316,SmCdCu,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Sc(Cu2P)2_relaxed.cif,0.0005240552,-1.264264879147052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc(Cu2P)2_relaxed.cif,-0.4884633,Sc(Cu2P)2,6.571428571428571,2.498979383505129
InvDesFlow-AL-DPO,ScPPt_relaxed.cif,-0.0008147694,-0.051561629251862,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScPPt_relaxed.cif,-1.2786111,ScPPt,6.0,4.242640687119285
InvDesFlow-AL-DPO,SmDyZn2_relaxed.cif,-0.0013109818,-8.378783609870767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyZn2_relaxed.cif,-0.3153618,SmDyZn2,8.0,0.0
InvDesFlow-AL-DPO,Sc2TiAg_relaxed.cif,-0.00094937533,-2.531240576311346,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2TiAg_relaxed.cif,-0.097599216,Sc2TiAg,10.0,0.0
InvDesFlow-AL-DPO,SnH2Pt7_relaxed.cif,-0.0013536438,-1.1183044547124513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnH2Pt7_relaxed.cif,-0.20540336,SnH2Pt7,3.5,3.2015621187164243
InvDesFlow-AL-DPO,RbTmScCl6_relaxed.cif,0.9997027,-0.0217238876069123,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTmScCl6_relaxed.cif,-2.5800714,RbTmScCl6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Sr2CaCe(SmS3)2_relaxed.cif,-0.0017240569,-1.1534892271554302e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaCe(SmS3)2_relaxed.cif,-2.3129876,Sr2CaCe(SmS3)2,6.0,0.0
InvDesFlow-AL-DPO,Sr2LiAsS4_relaxed.cif,1.0001647,-0.8286785669913599,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiAsS4_relaxed.cif,-1.6520457,Sr2LiAsS4,3.0,1.9364916731037085
InvDesFlow-AL-DPO,Sn6Pd2Pt11_relaxed.cif,0.00049057975,-0.0043982525436338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn6Pd2Pt11_relaxed.cif,-0.38550878,Sn6Pd2Pt11,7.631578947368421,1.2230473724865527
InvDesFlow-AL-DPO,RbMn2TeS12_relaxed.cif,0.008189116,-0.0399671419839867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMn2TeS12_relaxed.cif,-0.7343235,RbMn2TeS12,2.4375,1.6571341979453564
InvDesFlow-AL-DPO,SrLaRh4_relaxed.cif,-0.001657486,-7.449368307926875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLaRh4_relaxed.cif,-0.49236432,SrLaRh4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,SrGaPd_relaxed.cif,-0.0020192564,-9.54443085632071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGaPd_relaxed.cif,-0.66871595,SrGaPd,4.333333333333333,0.4714045207910316
InvDesFlow-AL-DPO,RbSn6Te13_relaxed.cif,1.0024503,-0.1968287373496747,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSn6Te13_relaxed.cif,-0.59496963,RbSn6Te13,2.95,1.532155344604456
InvDesFlow-AL-DPO,SnPdPtRh_relaxed.cif,3.4794211e-06,-0.0349025740043941,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnPdPtRh_relaxed.cif,-0.37009054,SnPdPtRh,12.0,0.0
InvDesFlow-AL-DPO,Sc4InAg2Ru_relaxed.cif,-0.0002923496,-1.1762531543903785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4InAg2Ru_relaxed.cif,-0.40224528,Sc4InAg2Ru,7.0,1.7320508075688772
InvDesFlow-AL-DPO,ReNi5Pt2_relaxed.cif,-0.00038141385,-1.0787506892748973e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReNi5Pt2_relaxed.cif,-0.11248611,ReNi5Pt2,12.0,0.0
InvDesFlow-AL-DPO,SmYAlTl_relaxed.cif,-0.0006184578,-9.67101209676855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYAlTl_relaxed.cif,-0.37578404,SmYAlTl,8.0,0.0
InvDesFlow-AL-DPO,SrReSi2Os_relaxed.cif,-0.001101844,-1.294614202294713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrReSi2Os_relaxed.cif,-0.37286627,SrReSi2Os,6.4,4.800000000000001
InvDesFlow-AL-DPO,Sc8Os2Pd_relaxed.cif,0.0002336055,-8.722846075910503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc8Os2Pd_relaxed.cif,-0.4472038,Sc8Os2Pd,4.363636363636363,2.42234774444986
InvDesFlow-AL-DPO,Sr4Ni2Bi5_relaxed.cif,-0.00043395907,-0.0099966951603789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Ni2Bi5_relaxed.cif,-0.59667766,Sr4Ni2Bi5,4.181818181818182,4.06354484338673
InvDesFlow-AL-DPO,Sm5Sn4S_relaxed.cif,0.00063897297,-0.3326097809920501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5Sn4S_relaxed.cif,-1.0699106,Sm5Sn4S,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Sr(Ga3Pd2)2_relaxed.cif,-0.00016085804,2.8944641690338364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(Ga3Pd2)2_relaxed.cif,-0.630345,Sr(Ga3Pd2)2,6.545454545454546,2.4995867427031855
InvDesFlow-AL-DPO,SmErInAg_relaxed.cif,0.00061907247,-0.2737510666524919,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErInAg_relaxed.cif,-0.37857044,SmErInAg,8.0,0.0
InvDesFlow-AL-DPO,ScCdCoHRh_relaxed.cif,-0.0010721534,-0.0462190563202457,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCdCoHRh_relaxed.cif,-0.45142123,ScCdCoHRh,3.2,3.4292856398964493
InvDesFlow-AL-DPO,ScTl(FeBr4)2_relaxed.cif,0.9986185,-0.015046992695565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTl(FeBr4)2_relaxed.cif,-1.3246382,ScTl(FeBr4)2,2.8333333333333335,1.674979270186815
InvDesFlow-AL-DPO,Sr2Mo2H2AuO11_relaxed.cif,0.9984212,-1.0630003624654292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Mo2H2AuO11_relaxed.cif,-1.9691113,Sr2Mo2H2AuO11,1.8888888888888888,1.3698697784375504
InvDesFlow-AL-DPO,SmBRu3_relaxed.cif,-0.0015422963,-1.746873604518864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmBRu3_relaxed.cif,-0.3824156,SmBRu3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr5Bi3O_relaxed.cif,-0.00024957955,-0.04708410658478,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Bi3O_relaxed.cif,-1.3989977,Sr5Bi3O,3.0555555555555554,1.870003631078537
InvDesFlow-AL-DPO,SrGa2Rh_relaxed.cif,-0.00017759949,-0.0343396905868501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGa2Rh_relaxed.cif,-0.63138956,SrGa2Rh,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Sr3HgH5_relaxed.cif,0.9986768,-0.086480367696585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3HgH5_relaxed.cif,-0.616863,Sr3HgH5,4.5,2.29128784747792
InvDesFlow-AL-DPO,RbNa2Se15_relaxed.cif,0.99883235,-0.0293141703666943,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa2Se15_relaxed.cif,-0.66109705,RbNa2Se15,2.6666666666666665,1.8257418583505538
InvDesFlow-AL-DPO,Sc2GaCuGe2_relaxed.cif,-0.0008332357,-7.449726895079349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2GaCuGe2_relaxed.cif,-0.6295554,Sc2GaCuGe2,8.666666666666666,1.699673171197595
InvDesFlow-AL-DPO,SrIn(HgI)2_relaxed.cif,0.9967127,-0.0236002753630708,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn(HgI)2_relaxed.cif,-0.9287087,SrIn(HgI)2,3.8333333333333335,1.4624940645653537
InvDesFlow-AL-DPO,SrPr2Ho2Hg2Ir_relaxed.cif,-0.00031780452,-6.46663194084139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPr2Ho2Hg2Ir_relaxed.cif,-0.48366547,SrPr2Ho2Hg2Ir,5.25,1.8540496217739157
InvDesFlow-AL-DPO,ScGaCuPd_relaxed.cif,-0.0003529787,-6.896143397615338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScGaCuPd_relaxed.cif,-0.64464164,ScGaCuPd,8.0,0.0
InvDesFlow-AL-DPO,SbPd2Au3_relaxed.cif,-6.131828e-06,-0.7675179531231746,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbPd2Au3_relaxed.cif,-0.14134869,SbPd2Au3,8.416666666666666,1.6562172428626494
InvDesFlow-AL-DPO,RbMgH11O6F_relaxed.cif,0.9993628,-1.761557507884912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMgH11O6F_relaxed.cif,-1.6177495,RbMgH11O6F,1.6,1.2409673645990857
InvDesFlow-AL-DPO,ScInPt_relaxed.cif,0.00018906593,-0.6439367547724069,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInPt_relaxed.cif,-0.8820102,ScInPt,6.0,2.160246899469287
InvDesFlow-AL-DPO,SrLiPt2_relaxed.cif,-0.0012345873,-1.0551930556458932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiPt2_relaxed.cif,-0.74508715,SrLiPt2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Sr2LiEr4O8_relaxed.cif,0.99922967,-1.2600470361205492e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiEr4O8_relaxed.cif,-3.5441,Sr2LiEr4O8,3.6,1.7048949136725895
InvDesFlow-AL-DPO,Sn2PbAu_relaxed.cif,0.0003207028,-0.1766532166141028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2PbAu_relaxed.cif,-0.17364281,Sn2PbAu,4.75,1.7853571071357126
InvDesFlow-AL-DPO,SrLi3Cd2_relaxed.cif,-0.0026789233,-4.959007210866848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi3Cd2_relaxed.cif,-0.21147284,SrLi3Cd2,9.0,4.123105625617661
InvDesFlow-AL-DPO,Sm2Cd5In2_relaxed.cif,-0.0011797287,-0.1116803171243161,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Cd5In2_relaxed.cif,-0.30981383,Sm2Cd5In2,7.277777777777778,2.4901038701127742
InvDesFlow-AL-DPO,Sn3Au5_relaxed.cif,0.0018285252,-0.6649071536083417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3Au5_relaxed.cif,-0.06329674,Sn3Au5,6.0,1.4142135623730951
InvDesFlow-AL-DPO,Sr2Li2Cd4HO8_relaxed.cif,0.9986923,-0.0833161932548534,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Li2Cd4HO8_relaxed.cif,-1.8882798,Sr2Li2Cd4HO8,2.5294117647058822,1.4997116216449367
InvDesFlow-AL-DPO,Sm2TlAg_relaxed.cif,-0.00022428483,3.9033019998044376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2TlAg_relaxed.cif,-0.29841238,Sm2TlAg,8.0,0.0
InvDesFlow-AL-DPO,Sr2SiRh2_relaxed.cif,0.0003599599,-1.0175506224958724e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2SiRh2_relaxed.cif,-0.6198019,Sr2SiRh2,4.4,2.244994432064365
InvDesFlow-AL-DPO,SrPt3_relaxed.cif,-0.0018889494,-6.357611413739016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPt3_relaxed.cif,-0.7173269,SrPt3,8.0,3.1622776601683795
InvDesFlow-AL-DPO,Sb3As2(PdAu2)2_relaxed.cif,0.00058586895,-0.5268173559130891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb3As2(PdAu2)2_relaxed.cif,-0.1932521,Sb3As2(PdAu2)2,4.909090909090909,2.0205555246266247
InvDesFlow-AL-DPO,RbTlHg2_relaxed.cif,6.7278743e-06,-0.5231010848710075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlHg2_relaxed.cif,-0.18549548,RbTlHg2,6.25,1.0897247358851685
InvDesFlow-AL-DPO,SnTeSe_relaxed.cif,1.0004317,-0.2787455732585348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnTeSe_relaxed.cif,-0.39779007,SnTeSe,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sr2Ga2Sn_relaxed.cif,-5.4746866e-05,-9.268457871687977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ga2Sn_relaxed.cif,-0.54432553,Sr2Ga2Sn,3.6,2.2449944320643644
InvDesFlow-AL-DPO,SbSe_relaxed.cif,0.0084014535,-0.2398651657956832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbSe_relaxed.cif,-0.35067442,SbSe,3.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,Sr2LiMg(AlGa)3_relaxed.cif,-0.0013738237,-0.046568767646185,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiMg(AlGa)3_relaxed.cif,-0.35597435,Sr2LiMg(AlGa)3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sc5P2_relaxed.cif,-0.0013308935,-1.1027870103872397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5P2_relaxed.cif,-0.9713111,Sc5P2,4.571428571428571,2.1946130708196026
InvDesFlow-AL-DPO,Sr2LaGa7Pd2_relaxed.cif,-0.0009363964,-6.260040399669088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LaGa7Pd2_relaxed.cif,-0.61123526,Sr2LaGa7Pd2,7.5,5.024937810560445
InvDesFlow-AL-DPO,ScZnGe_relaxed.cif,-0.0016051084,-9.309985339454948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScZnGe_relaxed.cif,-0.6044499,ScZnGe,8.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,Sm(GaAg2)2_relaxed.cif,-0.0006516576,-6.99557173665831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(GaAg2)2_relaxed.cif,-0.30124554,Sm(GaAg2)2,4.285714285714286,3.410667538946664
InvDesFlow-AL-DPO,Sc2CdGa2Pt_relaxed.cif,-0.00020299107,-9.533739698946517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CdGa2Pt_relaxed.cif,-0.74037766,Sc2CdGa2Pt,5.166666666666667,2.7938424357067015
InvDesFlow-AL-DPO,Sm2DyYAs4_relaxed.cif,-0.0020759515,-9.428781610317449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2DyYAs4_relaxed.cif,-1.4982005,Sm2DyYAs4,6.0,0.0
InvDesFlow-AL-DPO,SmPt5_relaxed.cif,-0.0012528896,-0.5455417870911148,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmPt5_relaxed.cif,-0.67897785,SmPt5,7.0,1.0
InvDesFlow-AL-DPO,SrMgScCd_relaxed.cif,-0.0019859783,-1.028225711157717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgScCd_relaxed.cif,-0.17074156,SrMgScCd,7.75,3.2691742076555053
InvDesFlow-AL-DPO,Sm4ErZnGaHg3_relaxed.cif,-0.00186041,-4.730874701434681e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4ErZnGaHg3_relaxed.cif,-0.4686502,Sm4ErZnGaHg3,8.4,0.4898979485566356
InvDesFlow-AL-DPO,RbPtBr4_relaxed.cif,0.99463046,-1.018813272512001e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPtBr4_relaxed.cif,-1.0997077,RbPtBr4,2.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,SmHo2BiSbPb_relaxed.cif,-0.0003137812,-8.135109371321817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2BiSbPb_relaxed.cif,-0.8939413,SmHo2BiSbPb,6.0,0.0
InvDesFlow-AL-DPO,Sr2FeH6_relaxed.cif,0.9982563,-4.021748899347872e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2FeH6_relaxed.cif,-0.59946024,Sr2FeH6,4.0,4.546060565661952
InvDesFlow-AL-DPO,SrHSe2O5_relaxed.cif,0.9995445,-5.34502913760102,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHSe2O5_relaxed.cif,-1.8574009,SrHSe2O5,2.0,1.8257418583505538
InvDesFlow-AL-DPO,SmSn2Ru_relaxed.cif,0.00044372305,-8.717972084637056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSn2Ru_relaxed.cif,-0.53506327,SmSn2Ru,5.0,1.224744871391589
InvDesFlow-AL-DPO,Sr6Cd2Bi_relaxed.cif,-0.0013889596,4.6603370167639794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6Cd2Bi_relaxed.cif,-0.4076301,Sr6Cd2Bi,4.222222222222222,2.5067809272618837
InvDesFlow-AL-DPO,SrH6O5_relaxed.cif,0.99841785,-0.6150650739350396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrH6O5_relaxed.cif,-1.5727818,SrH6O5,1.75,1.6393596310755
InvDesFlow-AL-DPO,Sm8ZnGe2Te4Se_relaxed.cif,0.00044878572,-9.331260340635246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8ZnGe2Te4Se_relaxed.cif,-1.3538127,Sm8ZnGe2Te4Se,6.0,0.0
InvDesFlow-AL-DPO,Sr6Bi2IrPt2_relaxed.cif,-0.00013735145,-0.2095396928068991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6Bi2IrPt2_relaxed.cif,-0.6678958,Sr6Bi2IrPt2,3.272727272727273,1.7104443383842527
InvDesFlow-AL-DPO,Sr2Ir(RhN3)2_relaxed.cif,-0.00016593188,-2.570377318154484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ir(RhN3)2_relaxed.cif,-0.18710093,Sr2Ir(RhN3)2,2.727272727272727,2.1358800226310417
InvDesFlow-AL-DPO,RbNa(AsCl4)2_relaxed.cif,1.0006901,-0.53693470764454,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa(AsCl4)2_relaxed.cif,-1.4506361,RbNa(AsCl4)2,1.75,1.4215601757693317
InvDesFlow-AL-DPO,Sc2CdMoN_relaxed.cif,-0.0008930713,-1.0514652715591089e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CdMoN_relaxed.cif,-0.8636682,Sc2CdMoN,4.0,4.0
InvDesFlow-AL-DPO,SrEr(TlPd)2_relaxed.cif,-0.0007742718,-0.6953663557578653,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEr(TlPd)2_relaxed.cif,-0.57964516,SrEr(TlPd)2,6.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,SrInAu2_relaxed.cif,-0.0002941154,-0.4630848132175052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrInAu2_relaxed.cif,-0.56539834,SrInAu2,8.0,0.0
InvDesFlow-AL-DPO,SmMn3_relaxed.cif,-0.0020049512,-8.817171969140675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMn3_relaxed.cif,0.03330104,SmMn3,6.166666666666667,3.6016971308290517
InvDesFlow-AL-DPO,SrCa2Tl_relaxed.cif,-0.00339628,-1.534375224112844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2Tl_relaxed.cif,-0.124981835,SrCa2Tl,8.0,0.0
InvDesFlow-AL-DPO,ScAl2W_relaxed.cif,0.00053983554,-0.1382300026443897,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAl2W_relaxed.cif,0.00953041,ScAl2W,12.0,0.0
InvDesFlow-AL-DPO,SrBi2Pb3_relaxed.cif,-0.0009271279,-0.0295011170127952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrBi2Pb3_relaxed.cif,-0.2918015,SrBi2Pb3,6.333333333333333,2.0548046676563256
InvDesFlow-AL-DPO,SmS_relaxed.cif,-0.0014307573,-4.0734023289360567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmS_relaxed.cif,-2.2466722,SmS,6.0,0.0
InvDesFlow-AL-DPO,SmGaSnHg_relaxed.cif,-0.0005264133,-4.604504359026821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGaSnHg_relaxed.cif,-0.4709557,SmGaSnHg,12.0,0.0
InvDesFlow-AL-DPO,Sr2LiZnSn2_relaxed.cif,0.0016283095,-1.0467131014443216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiZnSn2_relaxed.cif,-0.5590193,Sr2LiZnSn2,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,RbMg4In2Ga_relaxed.cif,-0.000810042,-0.6237827863211151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMg4In2Ga_relaxed.cif,-0.14543355,RbMg4In2Ga,6.0,2.9154759474226504
InvDesFlow-AL-DPO,SrLa2DyIr_relaxed.cif,-0.00056054816,-4.983876799602898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa2DyIr_relaxed.cif,-0.40763527,SrLa2DyIr,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr3Dy(SbTe)2_relaxed.cif,0.99962175,-0.0406390737562111,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Dy(SbTe)2_relaxed.cif,-1.5105706,Sr3Dy(SbTe)2,6.0,0.0
InvDesFlow-AL-DPO,Sm2CoPt4_relaxed.cif,-0.001242917,-0.0392260119508417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2CoPt4_relaxed.cif,-0.78402877,Sm2CoPt4,6.857142857142857,3.8332593899996397
InvDesFlow-AL-DPO,Sm3Dy3(S2N)2_relaxed.cif,-0.0016362071,-5.93878150404671e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Dy3(S2N)2_relaxed.cif,-2.0612767,Sm3Dy3(S2N)2,5.0,1.0
InvDesFlow-AL-DPO,SrMg(GaPd)2_relaxed.cif,-0.00087531656,-6.02768350763412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg(GaPd)2_relaxed.cif,-0.6561964,SrMg(GaPd)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,Sn4PdRh_relaxed.cif,0.0013948679,-8.177359164553167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn4PdRh_relaxed.cif,-0.40673256,Sn4PdRh,4.0,1.4142135623730951
InvDesFlow-AL-DPO,SmAl3Au2_relaxed.cif,0.000119071454,-1.3933230244642665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAl3Au2_relaxed.cif,-0.6457567,SmAl3Au2,9.0,4.123105625617661
InvDesFlow-AL-DPO,RbZn(CO3)2_relaxed.cif,0.99797785,-3.984459115601357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZn(CO3)2_relaxed.cif,-1.8176848,RbZn(CO3)2,2.4,1.9595917942265424
InvDesFlow-AL-DPO,Sm2Cl3_relaxed.cif,0.0012954846,-4.8105354007370695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Cl3_relaxed.cif,-2.1704128,Sm2Cl3,4.8,1.4696938456699067
InvDesFlow-AL-DPO,Sr3CaO_relaxed.cif,-0.0043354817,-1.3969419000040126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3CaO_relaxed.cif,-1.0792733,Sr3CaO,3.6,4.2708313008125245
InvDesFlow-AL-DPO,SrAgHg2_relaxed.cif,-0.001197733,-6.553325021812614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAgHg2_relaxed.cif,-0.3615533,SrAgHg2,8.0,0.0
InvDesFlow-AL-DPO,SrCa2(AgGe)2_relaxed.cif,-0.00064814836,-8.042122934510462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2(AgGe)2_relaxed.cif,-0.5085089,SrCa2(AgGe)2,5.428571428571429,3.736199094463434
InvDesFlow-AL-DPO,SmAg2SnCl6_relaxed.cif,1.0022467,-0.6400894204850006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAg2SnCl6_relaxed.cif,-1.5954331,SmAg2SnCl6,4.6,1.2
InvDesFlow-AL-DPO,RbZnH2F6_relaxed.cif,1.0015241,-1.8147862943986728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZnH2F6_relaxed.cif,-2.3187904,RbZnH2F6,1.9,1.8138357147217055
InvDesFlow-AL-DPO,SiHg3(IF3)2_relaxed.cif,1.00019,-0.0545080153204095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiHg3(IF3)2_relaxed.cif,-2.0655205,SiHg3(IF3)2,1.5833333333333333,1.1873172373979173
InvDesFlow-AL-DPO,Sr(Mg3Sn)2_relaxed.cif,0.0003300719,-1.520558505661894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(Mg3Sn)2_relaxed.cif,-0.23391157,Sr(Mg3Sn)2,7.333333333333333,2.6246692913372702
InvDesFlow-AL-DPO,SbO3_relaxed.cif,0.0026377812,-1.415374358022177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbO3_relaxed.cif,-1.5659841,SbO3,3.25,1.6393596310755
InvDesFlow-AL-DPO,SmErGaAu_relaxed.cif,-0.0006811768,-0.0448683299051635,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErGaAu_relaxed.cif,-0.74068415,SmErGaAu,8.25,0.4330127018922193
InvDesFlow-AL-DPO,Sc2InAg7_relaxed.cif,-0.00050311536,-0.0156206895413865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2InAg7_relaxed.cif,-0.19773108,Sc2InAg7,12.0,0.0
InvDesFlow-AL-DPO,Sr2Ge2HRh2_relaxed.cif,-0.00071894005,-7.104870282301716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ge2HRh2_relaxed.cif,-0.66843677,Sr2Ge2HRh2,2.0,0.7559289460184544
InvDesFlow-AL-DPO,SrCa(InAu)2_relaxed.cif,-0.00050899386,-7.19141590501768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa(InAu)2_relaxed.cif,-0.6458556,SrCa(InAu)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,Sb3Pd12AuSe2_relaxed.cif,-0.0006164573,-0.2611052960450854,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb3Pd12AuSe2_relaxed.cif,-0.34360468,Sb3Pd12AuSe2,5.444444444444445,2.543449587168799
InvDesFlow-AL-DPO,SrCa6HoSe8_relaxed.cif,0.006614793,1.8309553084780325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa6HoSe8_relaxed.cif,-2.1794908,SrCa6HoSe8,6.0,0.0
InvDesFlow-AL-DPO,SmErAu_relaxed.cif,-0.00025097653,-7.612002695595946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErAu_relaxed.cif,-0.6171949,SmErAu,4.0,0.816496580927726
InvDesFlow-AL-DPO,SmGe2Ir_relaxed.cif,0.00039549917,-9.988299657163292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGe2Ir_relaxed.cif,-0.7541541,SmGe2Ir,6.25,4.548351349665063
InvDesFlow-AL-DPO,Sr3TlPd5Pb3_relaxed.cif,-0.0011037663,-0.011820989252528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3TlPd5Pb3_relaxed.cif,-0.5286619,Sr3TlPd5Pb3,4.583333333333333,1.3819269959814167
InvDesFlow-AL-DPO,SrCaInI6_relaxed.cif,0.9996432,-0.2449840505500637,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaInI6_relaxed.cif,-1.2976617,SrCaInI6,4.0,1.4142135623730951
InvDesFlow-AL-DPO,SmYZrNi_relaxed.cif,-0.00027594715,-1.285890210957644,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYZrNi_relaxed.cif,-0.16176733,SmYZrNi,6.25,1.7853571071357126
InvDesFlow-AL-DPO,SrCa3CdHg5_relaxed.cif,-0.0020806678,-8.416573402065106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa3CdHg5_relaxed.cif,-0.49201047,SrCa3CdHg5,8.5,0.5
InvDesFlow-AL-DPO,ScAsAu2_relaxed.cif,0.0003735721,-0.6319350070601801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAsAu2_relaxed.cif,-0.59771687,ScAsAu2,4.0,0.0
InvDesFlow-AL-DPO,Sm3Ho10Er2Tm_relaxed.cif,-0.00081203505,-0.3201715266003668,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Ho10Er2Tm_relaxed.cif,0.015981138,Sm3Ho10Er2Tm,12.0,0.0
InvDesFlow-AL-DPO,Sb2PtBr_relaxed.cif,-0.0014651231,-0.2935553070908611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb2PtBr_relaxed.cif,-0.77609146,Sb2PtBr,3.75,1.299038105676658
InvDesFlow-AL-DPO,SrInHgHSe_relaxed.cif,0.0009853393,-0.877196696337514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrInHgHSe_relaxed.cif,-0.7735573,SrInHgHSe,3.2,1.9390719429665317
InvDesFlow-AL-DPO,Sm2GaAu_relaxed.cif,-0.00041335076,-0.4953101354699905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2GaAu_relaxed.cif,-0.64334387,Sm2GaAu,8.0,0.0
InvDesFlow-AL-DPO,Sr2LiMgS2_relaxed.cif,1.0006804,-0.0049345131404845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiMgS2_relaxed.cif,-1.5485897,Sr2LiMgS2,2.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,SrCa2TlO_relaxed.cif,0.7407718,-0.7345077610454928,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2TlO_relaxed.cif,-1.5250689,SrCa2TlO,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sm(SiPd)2_relaxed.cif,0.0005835518,-1.1210071062047945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(SiPd)2_relaxed.cif,-0.9173343,Sm(SiPd)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,ReP3_relaxed.cif,1.0005782,-0.0336981450065802,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReP3_relaxed.cif,-0.33631468,ReP3,4.125,1.5761900266148114
InvDesFlow-AL-DPO,Sm5Ir_relaxed.cif,-0.0001010932,-0.0349125258387744,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5Ir_relaxed.cif,-0.3159899,Sm5Ir,6.333333333333333,4.921607686744467
InvDesFlow-AL-DPO,SrAsPb_relaxed.cif,0.027869109,-0.2889612712439519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAsPb_relaxed.cif,-0.662488,SrAsPb,3.0,1.4142135623730951
InvDesFlow-AL-DPO,SrIn(Ga3Au2)2_relaxed.cif,0.0006894618,-0.0228310444873526,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn(Ga3Au2)2_relaxed.cif,-0.36089623,SrIn(Ga3Au2)2,4.666666666666667,1.9720265943665387
InvDesFlow-AL-DPO,SrMgAlGe2_relaxed.cif,-0.001904659,-0.133249601138875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgAlGe2_relaxed.cif,-0.41476646,SrMgAlGe2,4.8,1.6000000000000003
InvDesFlow-AL-DPO,Sr2Sn4Hg2Pd_relaxed.cif,0.00045209378,-0.6248172464116374,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Sn4Hg2Pd_relaxed.cif,-0.48677662,Sr2Sn4Hg2Pd,4.222222222222222,2.8196838978776713
InvDesFlow-AL-DPO,SrGdI16_relaxed.cif,0.9990858,-0.3234861413281905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGdI16_relaxed.cif,-0.8866886,SrGdI16,2.1666666666666665,1.1666666666666667
InvDesFlow-AL-DPO,Sr2Si3Pd5_relaxed.cif,0.00087141246,-1.8441696947138864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Si3Pd5_relaxed.cif,-0.6783408,Sr2Si3Pd5,5.6,3.8781438859330635
InvDesFlow-AL-DPO,Sm8Ni(TeAs)3_relaxed.cif,-0.00056377053,-5.0067609795319296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8Ni(TeAs)3_relaxed.cif,-1.3543715,Sm8Ni(TeAs)3,4.266666666666667,1.9482185594936612
InvDesFlow-AL-DPO,SrHgAu_relaxed.cif,-0.0006265491,-5.290734396439509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHgAu_relaxed.cif,-0.62636405,SrHgAu,6.0,4.242640687119285
InvDesFlow-AL-DPO,ReRh7_relaxed.cif,-0.0027463846,-4.2961363423559384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReRh7_relaxed.cif,-0.062385656,ReRh7,12.0,0.0
InvDesFlow-AL-DPO,RbSmTe2_relaxed.cif,0.99766886,-7.602847098660629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSmTe2_relaxed.cif,-1.4910797,RbSmTe2,4.5,1.5
InvDesFlow-AL-DPO,SmAl5Ru_relaxed.cif,-0.00074408576,-0.3011144795630088,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAl5Ru_relaxed.cif,-0.55886376,SmAl5Ru,6.285714285714286,3.989782869648269
InvDesFlow-AL-DPO,Sm2ZnPdN_relaxed.cif,-0.0011932887,-1.817825971172168,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ZnPdN_relaxed.cif,-0.9077848,Sm2ZnPdN,4.0,4.0
InvDesFlow-AL-DPO,SrLiGeN3_relaxed.cif,0.9998474,-1.6708940950986075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiGeN3_relaxed.cif,-0.48668683,SrLiGeN3,2.5,1.118033988749895
InvDesFlow-AL-DPO,Sn2Ge2Pt_relaxed.cif,0.0009200461,-0.6859272144642568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2Ge2Pt_relaxed.cif,-0.23700386,Sn2Ge2Pt,5.6,2.1540659228538015
InvDesFlow-AL-DPO,Sr2CdIrO6_relaxed.cif,-0.003908444,-2.1973373830662384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CdIrO6_relaxed.cif,-2.1123652,Sr2CdIrO6,2.8,2.227105745132009
InvDesFlow-AL-DPO,SrMg(GeIr)2_relaxed.cif,-0.00020192191,-1.1645946009872498e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg(GeIr)2_relaxed.cif,-0.5946926,SrMg(GeIr)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,SmErLu_relaxed.cif,-0.0004639551,-0.2702324114465949,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErLu_relaxed.cif,0.0102264285,SmErLu,12.0,0.0
InvDesFlow-AL-DPO,RbLiTlPb2_relaxed.cif,0.0010196939,-5.988350309742912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiTlPb2_relaxed.cif,-0.26186544,RbLiTlPb2,5.6,1.2
InvDesFlow-AL-DPO,ReRhO4_relaxed.cif,-0.0043639615,-0.0610205370903228,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReRhO4_relaxed.cif,-1.6340265,ReRhO4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sr2LiAu_relaxed.cif,-0.0017274059,-0.0297936056796217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiAu_relaxed.cif,-0.46234703,Sr2LiAu,4.25,2.277608394786075
InvDesFlow-AL-DPO,Sm2MgGaAg2_relaxed.cif,-0.00041154772,-0.511347644040734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MgGaAg2_relaxed.cif,-0.38691097,Sm2MgGaAg2,6.333333333333333,1.1055415967851332
InvDesFlow-AL-DPO,RbNd(SnCl4)2_relaxed.cif,1.0027232,-0.6763401773351695,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNd(SnCl4)2_relaxed.cif,-1.9576646,RbNd(SnCl4)2,2.5,1.6072751268321592
InvDesFlow-AL-DPO,Sr2CdSnO6_relaxed.cif,1.001808,-2.182615665239781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CdSnO6_relaxed.cif,-2.3424485,Sr2CdSnO6,3.2,1.9390719429665315
InvDesFlow-AL-DPO,ScTiCr2O8_relaxed.cif,0.997455,-0.7576264957549301,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTiCr2O8_relaxed.cif,-2.63728,ScTiCr2O8,3.5,1.6583123951777
InvDesFlow-AL-DPO,Sr2ScF8_relaxed.cif,1.0022607,-1.5149657264109757,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2ScF8_relaxed.cif,-3.9363065,Sr2ScF8,3.6363636363636362,2.7393671224217027
InvDesFlow-AL-DPO,Sc6Sb2Ru_relaxed.cif,0.0006358065,-6.504413871071867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6Sb2Ru_relaxed.cif,-0.76228213,Sc6Sb2Ru,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,Sr2Ca(InPt)2_relaxed.cif,-0.0012924112,-0.7388463995765604,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ca(InPt)2_relaxed.cif,-0.75507736,Sr2Ca(InPt)2,5.142857142857143,3.0904725218262765
InvDesFlow-AL-DPO,Sr6S3N_relaxed.cif,1.0001837,-4.985225510076992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6S3N_relaxed.cif,-1.6405299,Sr6S3N,3.0,2.449489742783178
InvDesFlow-AL-DPO,SmHfAlGa_relaxed.cif,-0.0009890869,-1.496318136760547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHfAlGa_relaxed.cif,-0.3988797,SmHfAlGa,12.0,0.0
InvDesFlow-AL-DPO,RbP(HO2)2_relaxed.cif,0.998888,-1.4062357683513576,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbP(HO2)2_relaxed.cif,-2.233822,RbP(HO2)2,2.375,1.996089927833914
InvDesFlow-AL-DPO,Sc2TlAg2_relaxed.cif,-0.00060626864,-8.963124574807728e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2TlAg2_relaxed.cif,-0.26427463,Sc2TlAg2,6.4,2.244994432064365
InvDesFlow-AL-DPO,Sr2CaSnO_relaxed.cif,0.0015543178,-1.3675968968535966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaSnO_relaxed.cif,-1.7164462,Sr2CaSnO,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrAl(GaNi2)2_relaxed.cif,-0.00034065917,-1.1256012075858736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAl(GaNi2)2_relaxed.cif,-0.444216,SrAl(GaNi2)2,6.0,1.3228756555322954
InvDesFlow-AL-DPO,Sc2Mn(TlS2)3_relaxed.cif,1.0015662,-0.5877448412392771,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Mn(TlS2)3_relaxed.cif,-1.3782127,Sc2Mn(TlS2)3,4.5,1.5
InvDesFlow-AL-DPO,Sr3Ga8Bi_relaxed.cif,-0.00076295435,-0.0317084620035542,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Ga8Bi_relaxed.cif,-0.42976525,Sr3Ga8Bi,5.916666666666667,2.43099202430247
InvDesFlow-AL-DPO,Sc2BiO2_relaxed.cif,0.0034432374,-1.2893290092390777,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2BiO2_relaxed.cif,-2.8249311,Sc2BiO2,7.2,6.400000000000001
InvDesFlow-AL-DPO,ScCoP_relaxed.cif,-0.0008123778,-2.003339045728944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCoP_relaxed.cif,-1.1006862,ScCoP,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Sr2InGe4Rh3_relaxed.cif,0.0002514571,-0.0596049278534726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2InGe4Rh3_relaxed.cif,-0.6200477,Sr2InGe4Rh3,6.0,5.176871642217914
InvDesFlow-AL-DPO,Sm3TiTl3Se8_relaxed.cif,0.99991095,4.468721967553013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3TiTl3Se8_relaxed.cif,-1.2685738,Sm3TiTl3Se8,3.6,2.3323807579381204
InvDesFlow-AL-DPO,ScCo2Cu_relaxed.cif,-0.0012652129,-1.9896293034163104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCo2Cu_relaxed.cif,-0.12500621,ScCo2Cu,8.0,0.0
InvDesFlow-AL-DPO,Sm4InPb5_relaxed.cif,-0.00046015158,-0.0141462605072966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4InPb5_relaxed.cif,-0.46530554,Sm4InPb5,8.8,1.32664991614216
InvDesFlow-AL-DPO,Sr(SnIr)2_relaxed.cif,0.0005123094,-1.226184568831433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(SnIr)2_relaxed.cif,-0.4483418,Sr(SnIr)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,ScNbVInO6_relaxed.cif,0.0016840175,-0.1280583210812352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNbVInO6_relaxed.cif,-2.833906,ScNbVInO6,4.2,1.2489995996796797
InvDesFlow-AL-DPO,Sm2PtRh_relaxed.cif,-0.0008672066,-1.5730841540591114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2PtRh_relaxed.cif,-0.9531622,Sm2PtRh,8.0,1.0
InvDesFlow-AL-DPO,Sm7In(HgO)2_relaxed.cif,-0.0008654371,-1.289929390039759,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm7In(HgO)2_relaxed.cif,-1.3164456,Sm7In(HgO)2,3.8333333333333335,3.050500869620521
InvDesFlow-AL-DPO,RbTb(Hg2I7)2_relaxed.cif,0.99984324,-0.0582183286273608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTb(Hg2I7)2_relaxed.cif,-0.87159,RbTb(Hg2I7)2,1.85,1.0136567466356647
InvDesFlow-AL-DPO,Sr8SnHg2_relaxed.cif,1.0026656,-7.404665802122305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr8SnHg2_relaxed.cif,-0.3866375,Sr8SnHg2,4.363636363636363,1.8719327529067273
InvDesFlow-AL-DPO,SbClO_relaxed.cif,0.99914765,-1.1996386514944577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbClO_relaxed.cif,-1.5372381,SbClO,1.6666666666666667,0.4714045207910317
InvDesFlow-AL-DPO,Sr4Pr3SmSe8_relaxed.cif,0.31456313,-8.717220763852413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Pr3SmSe8_relaxed.cif,-2.1004896,Sr4Pr3SmSe8,6.0,0.0
InvDesFlow-AL-DPO,Ru2Rh7_relaxed.cif,-0.0015781038,-1.1906474685266057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Ru2Rh7_relaxed.cif,0.0068406165,Ru2Rh7,12.0,0.0
InvDesFlow-AL-DPO,RbNaTl2F6_relaxed.cif,0.9992397,-0.5432042723856579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaTl2F6_relaxed.cif,-2.4926,RbNaTl2F6,2.3,1.7349351572897473
InvDesFlow-AL-DPO,SrLiLaTeO6_relaxed.cif,0.9478866,-1.888553906578092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiLaTeO6_relaxed.cif,-2.733987,SrLiLaTeO6,3.1,2.0223748416156684
InvDesFlow-AL-DPO,ReP15_relaxed.cif,1.0000253,-0.0501172984489513,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReP15_relaxed.cif,0.029132888,ReP15,3.1875,0.8816709987291178
InvDesFlow-AL-DPO,Sr2Ca2O_relaxed.cif,-0.003902793,-0.0150183880474529,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ca2O_relaxed.cif,-1.1325388,Sr2Ca2O,2.6,3.5552777669262356
InvDesFlow-AL-DPO,Sc2MnBe_relaxed.cif,-0.0021151341,-3.568902534144496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2MnBe_relaxed.cif,-0.12101537,Sc2MnBe,4.0,2.0
InvDesFlow-AL-DPO,RbTm(HgTe2)2_relaxed.cif,0.99699116,-0.3666791854518572,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTm(HgTe2)2_relaxed.cif,-1.030899,RbTm(HgTe2)2,3.0,2.0
InvDesFlow-AL-DPO,ScPd4Pt_relaxed.cif,0.00022229925,-9.025690650251549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScPd4Pt_relaxed.cif,-0.64875686,ScPd4Pt,12.0,0.0
InvDesFlow-AL-DPO,SrCeY2(ErTe3)2_relaxed.cif,0.0061404407,-0.1900860893982802,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCeY2(ErTe3)2_relaxed.cif,-1.5837123,SrCeY2(ErTe3)2,6.0,0.0
InvDesFlow-AL-DPO,Sr5Ga2_relaxed.cif,-0.0013907775,-1.1599913014459809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Ga2_relaxed.cif,-0.25433326,Sr5Ga2,2.2857142857142856,1.1605769149479943
InvDesFlow-AL-DPO,Sr2Ho2Bi3Pb_relaxed.cif,0.00011435896,-0.4721038686436622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ho2Bi3Pb_relaxed.cif,-0.8172344,Sr2Ho2Bi3Pb,5.625,0.9921567416492215
InvDesFlow-AL-DPO,Sm2MgIn_relaxed.cif,-0.0005669631,-1.3618579166451297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MgIn_relaxed.cif,-0.31102622,Sm2MgIn,8.0,0.0
InvDesFlow-AL-DPO,SrLi(MgHg2)2_relaxed.cif,-0.0013433136,-1.1208732415998186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi(MgHg2)2_relaxed.cif,-0.37612313,SrLi(MgHg2)2,6.5,1.5
InvDesFlow-AL-DPO,SrP_relaxed.cif,0.99571323,-8.36966034152581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrP_relaxed.cif,-1.023252,SrP,3.5,2.5
InvDesFlow-AL-DPO,Sm2Tm2Sc5AlTl_relaxed.cif,-0.00056534633,-0.0425145146776057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Tm2Sc5AlTl_relaxed.cif,-0.12212753,Sm2Tm2Sc5AlTl,7.636363636363637,2.10076727423479
InvDesFlow-AL-DPO,SrLiPb_relaxed.cif,-0.0020446517,-1.2975803081019273,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiPb_relaxed.cif,-0.51349103,SrLiPb,6.0,4.242640687119285
InvDesFlow-AL-DPO,RbSe2_relaxed.cif,0.9974797,-1.1922365227073896e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSe2_relaxed.cif,-0.7342465,RbSe2,5.333333333333333,4.714045207910317
InvDesFlow-AL-DPO,Sm6HoEr2_relaxed.cif,-0.0006004572,-0.0593838793964661,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6HoEr2_relaxed.cif,0.02001001,Sm6HoEr2,12.0,0.0
InvDesFlow-AL-DPO,SrLiPrPt_relaxed.cif,-0.0024443157,-5.0568820636747764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiPrPt_relaxed.cif,-0.50135094,SrLiPrPt,8.0,0.0
InvDesFlow-AL-DPO,ScIn3O6_relaxed.cif,0.99949396,-0.0235869675170933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScIn3O6_relaxed.cif,-2.4750102,ScIn3O6,4.5,1.284523257866513
InvDesFlow-AL-DPO,SrNdGaRh_relaxed.cif,-0.00027812645,-0.5184333113110049,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrNdGaRh_relaxed.cif,-0.5762721,SrNdGaRh,4.25,2.277608394786075
InvDesFlow-AL-DPO,SrLi(Cd2Au)2_relaxed.cif,-0.0018002465,-0.2794566851441479,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi(Cd2Au)2_relaxed.cif,-0.39496076,SrLi(Cd2Au)2,6.5,1.5
InvDesFlow-AL-DPO,RbSmSe2_relaxed.cif,0.998186,-7.330107764714118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSmSe2_relaxed.cif,-1.8809496,RbSmSe2,4.5,1.5
InvDesFlow-AL-DPO,Sm3(Cd2Au)2_relaxed.cif,-0.0005459413,-4.388392447026837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3(Cd2Au)2_relaxed.cif,-0.5085231,Sm3(Cd2Au)2,5.111111111111111,3.3481153718487477
InvDesFlow-AL-DPO,Sm2MgGa_relaxed.cif,-0.0001764521,-5.596142011787104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MgGa_relaxed.cif,-0.32977223,Sm2MgGa,8.0,0.0
InvDesFlow-AL-DPO,SmYPBr_relaxed.cif,-0.0011608377,-0.1114804780047556,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYPBr_relaxed.cif,-1.6734078,SmYPBr,4.5,1.5
InvDesFlow-AL-DPO,RbNa4Br6_relaxed.cif,0.9993677,-0.4467360633724241,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa4Br6_relaxed.cif,-1.7612447,RbNa4Br6,3.272727272727273,0.8624393618641034
InvDesFlow-AL-DPO,Sr2Ca(GaAu2)3_relaxed.cif,-0.0002028048,-0.1430125632761937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ca(GaAu2)3_relaxed.cif,-0.6396267,Sr2Ca(GaAu2)3,5.666666666666667,4.249182927993988
InvDesFlow-AL-DPO,ScHg_relaxed.cif,-0.0024087355,-6.005898925106646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHg_relaxed.cif,-0.36706853,ScHg,12.0,0.0
InvDesFlow-AL-DPO,Sn2Pb7_relaxed.cif,-0.0009756908,-7.881264626484259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2Pb7_relaxed.cif,-0.0029254109,Sn2Pb7,8.444444444444445,2.1140330656044943
InvDesFlow-AL-DPO,Sr2Li2MgTl2_relaxed.cif,-0.0017170757,-0.594010930769084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Li2MgTl2_relaxed.cif,-0.24478671,Sr2Li2MgTl2,5.714285714285714,3.010186786529354
InvDesFlow-AL-DPO,RbTe2I_relaxed.cif,0.9993603,-0.5443129621171108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTe2I_relaxed.cif,-0.74441004,RbTe2I,3.0,1.0
InvDesFlow-AL-DPO,SrIn2Rh3_relaxed.cif,-0.0004469417,-1.052401634261282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn2Rh3_relaxed.cif,-0.43639383,SrIn2Rh3,9.0,4.123105625617661
InvDesFlow-AL-DPO,SnPd8Se_relaxed.cif,-0.0004280582,-0.3422705984985509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnPd8Se_relaxed.cif,-0.25312883,SnPd8Se,5.2,1.6
InvDesFlow-AL-DPO,SeBr4_relaxed.cif,0.997506,-1.1026103727431597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SeBr4_relaxed.cif,-0.5510291,SeBr4,1.6,1.2
InvDesFlow-AL-DPO,SmHo2Tm2ScAl2_relaxed.cif,-0.00088636205,-0.0283888461218043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2Tm2ScAl2_relaxed.cif,-0.18398964,SmHo2Tm2ScAl2,10.75,0.82915619758885
InvDesFlow-AL-DPO,Sr2MgMoO6_relaxed.cif,0.99847996,-1.2723183669325269,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgMoO6_relaxed.cif,-2.8741274,Sr2MgMoO6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Si5Pd9_relaxed.cif,0.00044423342,-0.0110511674061264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si5Pd9_relaxed.cif,-0.63464284,Si5Pd9,5.0,1.5118578920369088
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InvDesFlow-AL-DPO,Sm2DyAlAg2HgPd_relaxed.cif,2.1539629e-05,-0.4130140617625011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2DyAlAg2HgPd_relaxed.cif,-0.49271965,Sm2DyAlAg2HgPd,8.125,1.165922381636102
InvDesFlow-AL-DPO,SrCuGe_relaxed.cif,-0.00020449609,-6.765770518659925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCuGe_relaxed.cif,-0.46399543,SrCuGe,6.0,4.242640687119285
InvDesFlow-AL-DPO,SrCaMgZn_relaxed.cif,-0.0015264079,-4.635318695705887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaMgZn_relaxed.cif,-0.11180565,SrCaMgZn,8.5,0.5
InvDesFlow-AL-DPO,ScHgPd7_relaxed.cif,-0.00014999881,-6.142994854762351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHgPd7_relaxed.cif,-0.44404337,ScHgPd7,12.0,0.0
InvDesFlow-AL-DPO,Sr4I7_relaxed.cif,1.0013796,-0.0224236242547125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4I7_relaxed.cif,-1.6493688,Sr4I7,4.090909090909091,1.239834699725987
InvDesFlow-AL-DPO,ScCuNiRu_relaxed.cif,0.0004210621,-1.5386070538311252,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCuNiRu_relaxed.cif,-0.30928168,ScCuNiRu,8.0,0.0
InvDesFlow-AL-DPO,SrMgInGe2_relaxed.cif,-0.0013801008,-0.0123356645883109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgInGe2_relaxed.cif,-0.3627234,SrMgInGe2,6.8,4.621688003316537
InvDesFlow-AL-DPO,RbP5HO13_relaxed.cif,1.0011443,-1.114243846007125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbP5HO13_relaxed.cif,-2.491565,RbP5HO13,1.95,0.9205976319760986
InvDesFlow-AL-DPO,Sc2Be2AlPt5_relaxed.cif,-0.0013446659,-1.0900221272739032e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Be2AlPt5_relaxed.cif,-1.0662084,Sc2Be2AlPt5,4.2,2.039607805437114
InvDesFlow-AL-DPO,SrLaSi2_relaxed.cif,-0.00048695877,-0.017325825713766,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLaSi2_relaxed.cif,-0.57859266,SrLaSi2,4.5,2.5
InvDesFlow-AL-DPO,SmDyAsP_relaxed.cif,-0.0018010363,-5.253383272337316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyAsP_relaxed.cif,-1.5478888,SmDyAsP,6.0,0.0
InvDesFlow-AL-DPO,SrGa2Au_relaxed.cif,-0.0008601658,-7.145087737881235e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGa2Au_relaxed.cif,-0.59950674,SrGa2Au,6.25,1.6393596310755
InvDesFlow-AL-DPO,SnPH5O8_relaxed.cif,0.9981463,-0.3989034629142405,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnPH5O8_relaxed.cif,-1.6160179,SnPH5O8,1.8,1.2220201853215575
InvDesFlow-AL-DPO,SmHgPRh_relaxed.cif,-0.00088241696,-0.454964102158142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHgPRh_relaxed.cif,-0.9679949,SmHgPRh,5.25,1.6393596310755
InvDesFlow-AL-DPO,Sm2HgI_relaxed.cif,-1.70134e-05,-5.1900160753238864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2HgI_relaxed.cif,-0.8213022,Sm2HgI,6.0,0.0
InvDesFlow-AL-DPO,SmCoP2Pt_relaxed.cif,-0.00090391934,-0.1134632194524567,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCoP2Pt_relaxed.cif,-0.98806226,SmCoP2Pt,6.8,4.621688003316537
InvDesFlow-AL-DPO,RbTlInHgAuBr10_relaxed.cif,0.99831235,-0.0935174339836053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlInHgAuBr10_relaxed.cif,-1.1232497,RbTlInHgAuBr10,2.1333333333333333,1.8208667044996887
InvDesFlow-AL-DPO,SmZnCuSi2_relaxed.cif,-0.0004772246,-0.030519716089819,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZnCuSi2_relaxed.cif,-0.49210232,SmZnCuSi2,6.8,4.621688003316537
InvDesFlow-AL-DPO,ScInHRh2_relaxed.cif,-0.0013884194,-17.034309401341254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInHRh2_relaxed.cif,-0.674014,ScInHRh2,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr2TlCl6_relaxed.cif,1.0017045,-6.720731946533043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TlCl6_relaxed.cif,-2.3365843,Sr2TlCl6,3.111111111111111,2.1314806770278754
InvDesFlow-AL-DPO,SrEuErTiO6_relaxed.cif,0.0020091534,-2.497928021576292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEuErTiO6_relaxed.cif,-3.532147,SrEuErTiO6,2.9,2.1656407827707715
InvDesFlow-AL-DPO,SmMnRe(O3F)2_relaxed.cif,1.0005566,-0.3579887908889601,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMnRe(O3F)2_relaxed.cif,-2.4363089,SmMnRe(O3F)2,1.8181818181818181,1.1922615498730909
InvDesFlow-AL-DPO,Sr3(AlAs2)2_relaxed.cif,0.9981725,-0.6655108665190641,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3(AlAs2)2_relaxed.cif,-0.88913846,Sr3(AlAs2)2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,SmSn6Te13_relaxed.cif,1.0064971,-0.0757846282644351,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSn6Te13_relaxed.cif,-0.54340136,SmSn6Te13,3.35,1.8241436346954698
InvDesFlow-AL-DPO,SmTmTe4_relaxed.cif,0.0002529472,-2.257370836699583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmTe4_relaxed.cif,-1.1281822,SmTmTe4,7.333333333333333,1.6996731711975948
InvDesFlow-AL-DPO,SmH2Pd_relaxed.cif,-0.0008463748,-0.6436680470898141,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmH2Pd_relaxed.cif,-0.65197766,SmH2Pd,4.0,2.449489742783178
InvDesFlow-AL-DPO,RbPdO2_relaxed.cif,-0.0034480505,-4.277293420925182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPdO2_relaxed.cif,-1.1838146,RbPdO2,4.0,2.449489742783178
InvDesFlow-AL-DPO,Sr2InPtN_relaxed.cif,0.00022491813,-0.7852433799938378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2InPtN_relaxed.cif,-0.6721314,Sr2InPtN,3.2,2.4000000000000004
InvDesFlow-AL-DPO,SrMnCuGe2_relaxed.cif,0.0001736544,-0.1641955455946701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMnCuGe2_relaxed.cif,-0.34394276,SrMnCuGe2,6.4,4.800000000000001
InvDesFlow-AL-DPO,Sr2Cd(HgBi)4_relaxed.cif,0.00066236407,-0.3351901684857986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cd(HgBi)4_relaxed.cif,-0.3497711,Sr2Cd(HgBi)4,5.090909090909091,2.3914448069028915
InvDesFlow-AL-DPO,RbNaTl_relaxed.cif,-0.0008367449,-9.127442922580633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaTl_relaxed.cif,-0.14871803,RbNaTl,6.0,2.160246899469287
InvDesFlow-AL-DPO,SrEuCd2_relaxed.cif,-0.002060987,-6.583472119637972e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEuCd2_relaxed.cif,-0.32488477,SrEuCd2,8.0,0.0
InvDesFlow-AL-DPO,SrLa2CoSb_relaxed.cif,0.00034859776,-0.8700087570734674,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa2CoSb_relaxed.cif,-0.36312267,SrLa2CoSb,4.4,3.8781438859330635
InvDesFlow-AL-DPO,RbMgInBi2_relaxed.cif,0.99847186,-0.5709072161008412,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMgInBi2_relaxed.cif,-0.31996363,RbMgInBi2,4.8,1.6000000000000003
InvDesFlow-AL-DPO,SrLi(CuP)2_relaxed.cif,0.00062312186,-8.392728786225806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi(CuP)2_relaxed.cif,-0.6609663,SrLi(CuP)2,6.666666666666667,2.6874192494328497
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InvDesFlow-AL-DPO,SrPPt3_relaxed.cif,-0.0017267466,-0.0603103095420874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPPt3_relaxed.cif,-0.8685169,SrPPt3,4.4,4.029888335921977
InvDesFlow-AL-DPO,RbMgF3_relaxed.cif,1.0004094,-1.4017874818327094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMgF3_relaxed.cif,-3.5096025,RbMgF3,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrGe2PtRh_relaxed.cif,0.00079051405,-5.8671035481958323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGe2PtRh_relaxed.cif,-0.7449361,SrGe2PtRh,6.4,4.800000000000001
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InvDesFlow-AL-DPO,Sm2Ge9_relaxed.cif,-9.685755e-05,-0.7446813600382194,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ge9_relaxed.cif,-0.28310186,Sm2Ge9,6.909090909090909,2.391444806902892
InvDesFlow-AL-DPO,Sr3CaCe3Se8_relaxed.cif,0.9980025,-8.25350397630103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3CaCe3Se8_relaxed.cif,-2.1909313,Sr3CaCe3Se8,5.6,0.4898979485566356
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InvDesFlow-AL-DPO,SmYTmAu_relaxed.cif,-0.0005383715,-1.3467108731705714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYTmAu_relaxed.cif,-0.48430032,SmYTmAu,7.25,3.112474899497183
InvDesFlow-AL-DPO,Sm2NiH6Rh_relaxed.cif,-0.00091416016,1.0888407507678205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2NiH6Rh_relaxed.cif,-0.62473416,Sm2NiH6Rh,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmHg6_relaxed.cif,-0.0016582012,-0.1810096822615767,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHg6_relaxed.cif,-0.22580548,SmHg6,6.0,3.295017884191656
InvDesFlow-AL-DPO,SrCa3Au4_relaxed.cif,-0.000582546,-9.14655911903843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa3Au4_relaxed.cif,-0.81798327,SrCa3Au4,7.5,0.5
InvDesFlow-AL-DPO,Sr2La4Bi3H2_relaxed.cif,-0.00023505837,-1.5521824682189232e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2La4Bi3H2_relaxed.cif,-0.84428644,Sr2La4Bi3H2,4.181818181818182,3.0396824540546343
InvDesFlow-AL-DPO,Sm8GeTe4As3_relaxed.cif,0.00015028566,-7.205838566303035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8GeTe4As3_relaxed.cif,-1.5356573,Sm8GeTe4As3,6.0,0.0
InvDesFlow-AL-DPO,Sr2CdPb_relaxed.cif,-0.0013844334,-6.11055933288101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CdPb_relaxed.cif,-0.5073738,Sr2CdPb,8.0,0.0
InvDesFlow-AL-DPO,Sm3Al3Ge2Pd_relaxed.cif,0.00084738433,-8.426375251811264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Al3Ge2Pd_relaxed.cif,-0.7949889,Sm3Al3Ge2Pd,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,Sr4Ca5_relaxed.cif,-0.002085667,-1.0433322368450253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Ca5_relaxed.cif,0.027923644,Sr4Ca5,12.0,0.0
InvDesFlow-AL-DPO,SrEu3_relaxed.cif,-0.00270202,-4.6260905130836434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEu3_relaxed.cif,-0.0325723,SrEu3,8.0,0.0
InvDesFlow-AL-DPO,SmDyErTm_relaxed.cif,-0.0006526448,-0.3682693310078582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyErTm_relaxed.cif,0.012505859,SmDyErTm,12.0,0.0
InvDesFlow-AL-DPO,SrLiCd2As_relaxed.cif,-0.0018430762,-0.0440837227089343,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiCd2As_relaxed.cif,-0.63491195,SrLiCd2As,5.6,2.244994432064365
InvDesFlow-AL-DPO,SmCd2Hg13_relaxed.cif,-0.0009786785,-0.4618377458282554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCd2Hg13_relaxed.cif,-0.12245838,SmCd2Hg13,5.75,2.6339134382131846
InvDesFlow-AL-DPO,Re2NiW_relaxed.cif,-0.0010198131,-0.7622214574415739,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re2NiW_relaxed.cif,-0.07245761,Re2NiW,12.0,0.0
InvDesFlow-AL-DPO,SmSiHPt2_relaxed.cif,-0.00045642257,-7.77072542504316,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSiHPt2_relaxed.cif,-0.94159794,SmSiHPt2,2.8,1.9390719429665317
InvDesFlow-AL-DPO,RbSn2Te3_relaxed.cif,0.9960971,-0.6197103477504011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSn2Te3_relaxed.cif,-0.7261114,RbSn2Te3,3.8333333333333335,1.2801909579781015
InvDesFlow-AL-DPO,SBrO3_relaxed.cif,0.99951947,-0.8778941856930839,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SBrO3_relaxed.cif,-1.2989205,SBrO3,1.4,0.8000000000000002
InvDesFlow-AL-DPO,RbTiTe2_relaxed.cif,0.9956398,-0.0485825878874258,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTiTe2_relaxed.cif,-1.1060761,RbTiTe2,3.5,1.8027756377319946
InvDesFlow-AL-DPO,SrCdAuSe2_relaxed.cif,0.9996096,-0.4325714034308331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCdAuSe2_relaxed.cif,-1.112187,SrCdAuSe2,3.2,2.638181191654584
InvDesFlow-AL-DPO,Sm4PtC_relaxed.cif,-0.0016739778,-0.1215885099249823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4PtC_relaxed.cif,-0.50880015,Sm4PtC,2.6666666666666665,1.4907119849998598
InvDesFlow-AL-DPO,SmErTe3Au_relaxed.cif,0.99932086,-5.7089697510963966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErTe3Au_relaxed.cif,-1.2404202,SmErTe3Au,5.333333333333333,1.4907119849998596
InvDesFlow-AL-DPO,ScTl2CrTe4_relaxed.cif,-0.0011753142,-7.648505352565567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTl2CrTe4_relaxed.cif,-0.7021655,ScTl2CrTe4,4.5,1.5
InvDesFlow-AL-DPO,RbPb(AuBr3)2_relaxed.cif,0.99940157,-0.2768728030697896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPb(AuBr3)2_relaxed.cif,-0.9834347,RbPb(AuBr3)2,2.3,2.0999999999999996
InvDesFlow-AL-DPO,Sr2PrTl2_relaxed.cif,-7.8484416e-05,-7.086627727480694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2PrTl2_relaxed.cif,-0.31070256,Sr2PrTl2,5.0,1.2649110640673518
InvDesFlow-AL-DPO,SmNbNiGe2_relaxed.cif,0.00016928837,-0.558990744331799,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmNbNiGe2_relaxed.cif,-0.6525295,SmNbNiGe2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Sr3SmDyTm(BiSb)3_relaxed.cif,0.0009560026,-0.0269983341841063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3SmDyTm(BiSb)3_relaxed.cif,-1.0730118,Sr3SmDyTm(BiSb)3,6.0,0.0
InvDesFlow-AL-DPO,Sm7Au2_relaxed.cif,5.9619546e-05,-6.046424647575298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm7Au2_relaxed.cif,-0.33572575,Sm7Au2,3.5555555555555554,2.586765939293959
InvDesFlow-AL-DPO,SrLi2Ni_relaxed.cif,-0.0015679374,-1.2767583860097036e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2Ni_relaxed.cif,-0.03251095,SrLi2Ni,5.25,0.4330127018922193
InvDesFlow-AL-DPO,Sm3CdHg4_relaxed.cif,-0.002124399,-6.340810962772944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3CdHg4_relaxed.cif,-0.43610486,Sm3CdHg4,7.75,0.4330127018922193
InvDesFlow-AL-DPO,Sm2ErCd2_relaxed.cif,-0.00059532747,-0.2693218925365473,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ErCd2_relaxed.cif,-0.19541167,Sm2ErCd2,5.6,1.2
InvDesFlow-AL-DPO,SmFeCoB2_relaxed.cif,-0.0012859404,-0.0900379081001042,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmFeCoB2_relaxed.cif,-0.47219607,SmFeCoB2,6.8,5.6
InvDesFlow-AL-DPO,Sc3Co2_relaxed.cif,-0.0008669719,-2.949574486803712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Co2_relaxed.cif,-0.3178845,Sc3Co2,3.2,1.8330302779823362
InvDesFlow-AL-DPO,Sm4ErIn4_relaxed.cif,0.00012519956,-0.0382965110780869,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4ErIn4_relaxed.cif,-0.41566247,Sm4ErIn4,5.888888888888889,2.6851213274654606
InvDesFlow-AL-DPO,SrAg2GeF8_relaxed.cif,1.0015242,-0.4778120985625411,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAg2GeF8_relaxed.cif,-2.6704097,SrAg2GeF8,3.1666666666666665,2.266911751455907
InvDesFlow-AL-DPO,Sm3Os_relaxed.cif,-3.17432e-05,-3.8374780924917263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Os_relaxed.cif,-0.10497616,Sm3Os,3.5,1.5
InvDesFlow-AL-DPO,SmDyHoAu_relaxed.cif,-0.0005481839,-0.058792393608613,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyHoAu_relaxed.cif,-0.445498,SmDyHoAu,8.25,2.8613807855648994
InvDesFlow-AL-DPO,Sr2LiHoN_relaxed.cif,0.00040309504,-0.5624362332414659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiHoN_relaxed.cif,-0.5376016,Sr2LiHoN,4.0,4.0
InvDesFlow-AL-DPO,Sm7Dy_relaxed.cif,-0.0007346161,-0.2524910681968416,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm7Dy_relaxed.cif,0.016806275,Sm7Dy,12.0,0.0
InvDesFlow-AL-DPO,Sc3GaO_relaxed.cif,-0.0022002645,-0.5313311650247426,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3GaO_relaxed.cif,-1.6341484,Sc3GaO,4.8,3.919183588453085
InvDesFlow-AL-DPO,RbTiBr4_relaxed.cif,0.99756265,-0.2117772685718676,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTiBr4_relaxed.cif,-1.8053373,RbTiBr4,2.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,Ru2PtW_relaxed.cif,-0.0012011304,-2.930054823441499,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Ru2PtW_relaxed.cif,-0.20366377,Ru2PtW,12.0,0.0
InvDesFlow-AL-DPO,SrEr2AsS4_relaxed.cif,1.0007696,-0.4937297411676944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEr2AsS4_relaxed.cif,-1.9756706,SrEr2AsS4,4.5,2.179449471770337
InvDesFlow-AL-DPO,Sc2Al3Ni_relaxed.cif,-0.0009450838,-1.0263708963694393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Al3Ni_relaxed.cif,-0.5938893,Sc2Al3Ni,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Sr3C4O13_relaxed.cif,0.99825,-0.4513235893506869,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3C4O13_relaxed.cif,-2.27664,Sr3C4O13,2.25,1.9461500456028564
InvDesFlow-AL-DPO,SmHoLu2_relaxed.cif,-0.00045241043,-0.606847125687399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoLu2_relaxed.cif,0.008796439,SmHoLu2,12.0,0.0
InvDesFlow-AL-DPO,SbPd2Au11_relaxed.cif,0.0001873225,-3.3666416227652425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbPd2Au11_relaxed.cif,-0.02753988,SbPd2Au11,11.0,1.0
InvDesFlow-AL-DPO,RbNdPd2_relaxed.cif,-0.00048065186,-6.728764145610598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNdPd2_relaxed.cif,-0.5019913,RbNdPd2,8.0,3.6742346141747673
InvDesFlow-AL-DPO,SnRu_relaxed.cif,-0.00032255054,2.0882485769657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnRu_relaxed.cif,-0.12797517,SnRu,8.0,0.0
InvDesFlow-AL-DPO,SmDy2Er9_relaxed.cif,-0.0009343922,-2.7893351982474296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy2Er9_relaxed.cif,0.027526036,SmDy2Er9,8.0,3.24037034920393
InvDesFlow-AL-DPO,SnHgAuBr7_relaxed.cif,1.0019201,-0.5542048259828571,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHgAuBr7_relaxed.cif,-0.5689527,SnHgAuBr7,2.3,1.4177446878757827
InvDesFlow-AL-DPO,Sr2MgGa(SnHg)3_relaxed.cif,-0.0009272136,-1.1686083773880227,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgGa(SnHg)3_relaxed.cif,-0.39302528,Sr2MgGa(SnHg)3,6.0,3.03315017762062
InvDesFlow-AL-DPO,RbSbPb3_relaxed.cif,-0.0008489117,-0.3481611535082716,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSbPb3_relaxed.cif,-0.24389699,RbSbPb3,6.8,4.621688003316537
InvDesFlow-AL-DPO,RbMn2F6_relaxed.cif,1.0005084,-0.420392545059046,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMn2F6_relaxed.cif,-2.870326,RbMn2F6,2.5555555555555554,1.9499920860871383
InvDesFlow-AL-DPO,SrCa3Mg2_relaxed.cif,-0.0017835684,-1.427271250164521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa3Mg2_relaxed.cif,-0.0062478036,SrCa3Mg2,7.333333333333333,2.748737083745107
InvDesFlow-AL-DPO,SrCa2ScAu4_relaxed.cif,-5.1259995e-06,-6.477146917117207e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2ScAu4_relaxed.cif,-0.8140979,SrCa2ScAu4,6.5,1.5
InvDesFlow-AL-DPO,SmErPdPt_relaxed.cif,-0.0006946437,-0.9797344541635896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErPdPt_relaxed.cif,-1.0381505,SmErPdPt,8.0,0.0
InvDesFlow-AL-DPO,Sr2YAg2Te9_relaxed.cif,0.99910855,-0.0527908539123239,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2YAg2Te9_relaxed.cif,-1.0104667,Sr2YAg2Te9,3.357142857142857,2.317854391369707
InvDesFlow-AL-DPO,SrH5O4_relaxed.cif,0.99880135,-0.2129623576882127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrH5O4_relaxed.cif,-1.7862333,SrH5O4,1.7,1.7916472867168918
InvDesFlow-AL-DPO,Sr2Mg2Cd_relaxed.cif,-0.0035698265,-6.655183130946172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Mg2Cd_relaxed.cif,-0.20054463,Sr2Mg2Cd,6.0,2.5298221281347035
InvDesFlow-AL-DPO,Si5Pt10Rh3_relaxed.cif,0.00019876286,-0.020500936907721,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si5Pt10Rh3_relaxed.cif,-0.53619003,Si5Pt10Rh3,4.055555555555555,1.7471316881684877
InvDesFlow-AL-DPO,Sr2BPPt6_relaxed.cif,-0.0026811846,-0.962007449599179,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2BPPt6_relaxed.cif,-0.7650784,Sr2BPPt6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Sm3Al2_relaxed.cif,-0.00018137321,-1.119978937192589,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Al2_relaxed.cif,-0.28707576,Sm3Al2,5.6,3.7735924528226414
InvDesFlow-AL-DPO,SrAl6Pd_relaxed.cif,-0.00038991868,-5.6335681738690025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAl6Pd_relaxed.cif,-0.40693116,SrAl6Pd,6.75,3.6314597615834874
InvDesFlow-AL-DPO,SmDyYInC_relaxed.cif,-0.00054515153,7.490634143976222e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyYInC_relaxed.cif,-0.4661219,SmDyYInC,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmTmZn2_relaxed.cif,-0.0011480227,-6.614722268089453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmZn2_relaxed.cif,-0.3221761,SmTmZn2,8.0,0.0
InvDesFlow-AL-DPO,SrNi2P_relaxed.cif,-0.0007305965,-8.732007849939299e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrNi2P_relaxed.cif,-0.686373,SrNi2P,6.5,0.8660254037844386
InvDesFlow-AL-DPO,SrPt5_relaxed.cif,-0.0023956746,3.6678641584960426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPt5_relaxed.cif,-0.5334147,SrPt5,7.0,1.0
InvDesFlow-AL-DPO,Sm3YPt2_relaxed.cif,-0.0010607988,-5.190026799205735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3YPt2_relaxed.cif,-0.9052974,Sm3YPt2,4.333333333333333,1.3743685418725535
InvDesFlow-AL-DPO,SrAl(GaPt2)2_relaxed.cif,-0.00049068034,-1.0149070147078912e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAl(GaPt2)2_relaxed.cif,-0.861573,SrAl(GaPt2)2,6.0,2.9154759474226504
InvDesFlow-AL-DPO,RbSnAu_relaxed.cif,0.001197055,-0.0186173039555197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSnAu_relaxed.cif,-0.33943105,RbSnAu,3.8333333333333335,1.2133516482134197
InvDesFlow-AL-DPO,Sr5Li3Cd_relaxed.cif,-0.0036776476,-0.9493451099815572,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Li3Cd_relaxed.cif,-0.055152267,Sr5Li3Cd,6.555555555555555,1.7391639824998364
InvDesFlow-AL-DPO,SrMg_relaxed.cif,-0.0012115836,-1.1780638460165597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg_relaxed.cif,-0.053369597,SrMg,8.0,0.0
InvDesFlow-AL-DPO,RbTl2CrBr8_relaxed.cif,0.9962088,-0.0760498362346747,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl2CrBr8_relaxed.cif,-1.2757058,RbTl2CrBr8,2.5,2.140872096444188
InvDesFlow-AL-DPO,Sn5SbS10_relaxed.cif,1.0017079,-0.3132470606332914,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn5SbS10_relaxed.cif,-0.66692173,Sn5SbS10,2.4375,0.8637671850678283
InvDesFlow-AL-DPO,Sm2FeSnO6_relaxed.cif,0.9998385,-0.3438800586746942,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2FeSnO6_relaxed.cif,-2.8820224,Sm2FeSnO6,3.2,1.5999999999999999
InvDesFlow-AL-DPO,SmY2ErS6_relaxed.cif,0.9989563,-1.682184846982572e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmY2ErS6_relaxed.cif,-2.3566132,SmY2ErS6,4.8,0.9797958971132713
InvDesFlow-AL-DPO,RbPr(InAu)2_relaxed.cif,-0.0006143153,-5.609135167527454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPr(InAu)2_relaxed.cif,-0.5129322,RbPr(InAu)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,SmScRh2_relaxed.cif,-0.001767464,-0.8243050448044268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmScRh2_relaxed.cif,-0.82086647,SmScRh2,8.0,0.0
InvDesFlow-AL-DPO,SnTe3Pb2_relaxed.cif,0.99824226,-0.1286770696680698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnTe3Pb2_relaxed.cif,-0.40214276,SnTe3Pb2,3.0,0.0
InvDesFlow-AL-DPO,Sr4Cd2In2Fe_relaxed.cif,-0.0014855042,-6.391227119724361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Cd2In2Fe_relaxed.cif,-0.060519174,Sr4Cd2In2Fe,2.6666666666666665,2.8674417556808756
InvDesFlow-AL-DPO,S4O11_relaxed.cif,1.0013888,-0.8623665086141002,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/S4O11_relaxed.cif,-1.5346148,S4O11,1.4666666666666666,0.618241233033047
InvDesFlow-AL-DPO,SmTm3Hg4_relaxed.cif,-0.001367867,-5.4993402935437456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTm3Hg4_relaxed.cif,-0.45172477,SmTm3Hg4,8.0,0.0
InvDesFlow-AL-DPO,Sr3TmSc3Te8_relaxed.cif,1.0007553,-7.068568347864147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3TmSc3Te8_relaxed.cif,-1.6333644,Sr3TmSc3Te8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Sm3Ga3Si2Rh_relaxed.cif,0.0004028678,-7.582902963958908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Ga3Si2Rh_relaxed.cif,-0.7496625,Sm3Ga3Si2Rh,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,SiI3Br4_relaxed.cif,0.9995625,-0.1432043971686371,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiI3Br4_relaxed.cif,-0.791823,SiI3Br4,1.5,1.0
InvDesFlow-AL-DPO,SrEr(SiNi)2_relaxed.cif,0.00011395663,-1.33734484069227e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEr(SiNi)2_relaxed.cif,-0.7050884,SrEr(SiNi)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sn2PbI8_relaxed.cif,0.99987006,-0.3204598521705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2PbI8_relaxed.cif,-0.537132,Sn2PbI8,2.727272727272727,1.656442468935327
InvDesFlow-AL-DPO,Sm2CrReN5_relaxed.cif,-0.0015217625,-0.1225710406254829,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2CrReN5_relaxed.cif,-1.0118859,Sm2CrReN5,2.5555555555555554,2.4088314876309775
InvDesFlow-AL-DPO,Sr2MgSi3Pt4_relaxed.cif,-0.00017564744,-3.5961216260784765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgSi3Pt4_relaxed.cif,-0.93920493,Sr2MgSi3Pt4,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm2Si2Pt3_relaxed.cif,-0.00024964288,-1.1961060622535184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Si2Pt3_relaxed.cif,-1.114305,Sm2Si2Pt3,6.0,2.7255405754769875
InvDesFlow-AL-DPO,SmTm3OsPt_relaxed.cif,-0.00028261542,-0.734685445642611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTm3OsPt_relaxed.cif,-0.71791387,SmTm3OsPt,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,SmZn3Ag2_relaxed.cif,-0.00023949891,-9.512667704497461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZn3Ag2_relaxed.cif,-0.2908455,SmZn3Ag2,7.0,1.0
InvDesFlow-AL-DPO,SiSe17_relaxed.cif,0.9988539,-0.2385598663080283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiSe17_relaxed.cif,-0.41962996,SiSe17,1.8888888888888888,0.6573421981221795
InvDesFlow-AL-DPO,Sc6CuHg2C_relaxed.cif,-0.001728639,-1.0563277204775996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6CuHg2C_relaxed.cif,-0.36030036,Sc6CuHg2C,2.6,2.0591260281974
InvDesFlow-AL-DPO,RbMgSnTe3_relaxed.cif,0.99942887,-9.196749513954869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMgSnTe3_relaxed.cif,-0.94472635,RbMgSnTe3,4.166666666666667,1.4624940645653537
InvDesFlow-AL-DPO,Sm2ZnRu_relaxed.cif,-1.02669e-05,-7.9796838172905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ZnRu_relaxed.cif,-0.2763348,Sm2ZnRu,8.0,0.0
InvDesFlow-AL-DPO,SrLi(CuSn2)2_relaxed.cif,0.0007734783,-0.670336586587836,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi(CuSn2)2_relaxed.cif,-0.31505734,SrLi(CuSn2)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Sr7Mg(TlGa4)2_relaxed.cif,-0.0012631789,-0.0122563747277074,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr7Mg(TlGa4)2_relaxed.cif,-0.42489037,Sr7Mg(TlGa4)2,4.055555555555555,2.527014536787591
InvDesFlow-AL-DPO,SrLi3Ir_relaxed.cif,1.005016,-5.6610160824259454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi3Ir_relaxed.cif,-0.12993729,SrLi3Ir,4.4,2.0591260281974
InvDesFlow-AL-DPO,Sm4PO_relaxed.cif,-0.00020384789,-9.928287508337917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4PO_relaxed.cif,-1.5573534,Sm4PO,3.6666666666666665,1.699673171197595
InvDesFlow-AL-DPO,Sc6Tl3P2Se_relaxed.cif,-0.0014630519,-7.370402956411328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6Tl3P2Se_relaxed.cif,-0.96173537,Sc6Tl3P2Se,4.5,1.5
InvDesFlow-AL-DPO,SrIr_relaxed.cif,-0.00024908036,-3.9153004825373787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIr_relaxed.cif,-0.32596412,SrIr,2.5,0.5
InvDesFlow-AL-DPO,Sm3Tm3BiSe5_relaxed.cif,0.0010045655,-6.507279652527948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Tm3BiSe5_relaxed.cif,-1.8044672,Sm3Tm3BiSe5,6.0,0.0
InvDesFlow-AL-DPO,SmPt_relaxed.cif,-0.0014131591,-0.5332835753814542,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmPt_relaxed.cif,-1.1416283,SmPt,8.0,0.0
InvDesFlow-AL-DPO,RbLiZrF7_relaxed.cif,1.0005856,-0.5002805272917211,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiZrF7_relaxed.cif,-3.5090733,RbLiZrF7,2.8,1.7204650534085253
InvDesFlow-AL-DPO,Sm7(CdPb)2_relaxed.cif,-0.0005750321,-0.0434488071281625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm7(CdPb)2_relaxed.cif,-0.3653497,Sm7(CdPb)2,6.0,1.1281521496355325
InvDesFlow-AL-DPO,RbLiTmSe3_relaxed.cif,1.0002215,-4.111193357707176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiTmSe3_relaxed.cif,-1.7552541,RbLiTmSe3,4.0,2.0
InvDesFlow-AL-DPO,Si4Ni5Pd_relaxed.cif,0.00035989285,-0.8752882439852253,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si4Ni5Pd_relaxed.cif,-0.48687908,Si4Ni5Pd,8.9,1.374772708486752
InvDesFlow-AL-DPO,RbSb2Pd_relaxed.cif,-0.0011345074,-0.1253646260216278,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSb2Pd_relaxed.cif,-0.52371144,RbSb2Pd,4.75,1.7853571071357126
InvDesFlow-AL-DPO,SrLi2C3O8_relaxed.cif,0.9994184,-0.9965342000567646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2C3O8_relaxed.cif,-2.2721431,SrLi2C3O8,2.0714285714285716,1.3343958351621006
InvDesFlow-AL-DPO,SmZrAs2_relaxed.cif,-0.0011484139,-1.0659302537972398e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZrAs2_relaxed.cif,-1.2847469,SmZrAs2,6.0,0.0
InvDesFlow-AL-DPO,Sm2AlPd2_relaxed.cif,-0.00049043074,-6.493674150451431e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2AlPd2_relaxed.cif,-0.8229718,Sm2AlPd2,4.4,1.3564659966250536
InvDesFlow-AL-DPO,SrCeIn2_relaxed.cif,-0.0005040653,-0.5669859908028103,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCeIn2_relaxed.cif,-0.32162172,SrCeIn2,8.0,0.0
InvDesFlow-AL-DPO,Sm3Ti(TeN4)2_relaxed.cif,0.99976015,-0.3015415028970113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Ti(TeN4)2_relaxed.cif,-0.82236326,Sm3Ti(TeN4)2,2.7857142857142856,1.9704448891619604
InvDesFlow-AL-DPO,SrMg2TlPb_relaxed.cif,-0.001414746,-4.094671989354092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg2TlPb_relaxed.cif,-0.23663588,SrMg2TlPb,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm2Ni2Br_relaxed.cif,0.00017131492,-7.55208265777381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ni2Br_relaxed.cif,-0.8956716,Sm2Ni2Br,4.8,1.469693845669907
InvDesFlow-AL-DPO,SiAuS_relaxed.cif,0.9968561,-10.595127647245585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiAuS_relaxed.cif,-0.39269054,SiAuS,4.0,0.816496580927726
InvDesFlow-AL-DPO,Sn3I_relaxed.cif,0.99749863,-7.086955149057898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3I_relaxed.cif,-0.360363,Sn3I,4.5,1.5
InvDesFlow-AL-DPO,SmAl4Co2Ni_relaxed.cif,-0.0001883693,-1.1602948869179197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAl4Co2Ni_relaxed.cif,-0.57810986,SmAl4Co2Ni,6.25,1.3919410907075054
InvDesFlow-AL-DPO,SrDy(PbBr4)2_relaxed.cif,0.99946904,-0.1178044702673772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrDy(PbBr4)2_relaxed.cif,-1.8802098,SrDy(PbBr4)2,3.0,2.23606797749979
InvDesFlow-AL-DPO,SrMgCl4_relaxed.cif,0.99920523,-0.013927989289856,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMgCl4_relaxed.cif,-2.5199094,SrMgCl4,2.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,SmGaHgAu_relaxed.cif,-0.0008319542,-0.6524493100239206,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGaHgAu_relaxed.cif,-0.53052545,SmGaHgAu,8.0,0.0
InvDesFlow-AL-DPO,Sc2InAu_relaxed.cif,-0.00036433712,-0.8950555567031545,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2InAu_relaxed.cif,-0.6761904,Sc2InAu,8.0,0.0
InvDesFlow-AL-DPO,Sc6CuBi2_relaxed.cif,-0.00014068559,-6.718872628136778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6CuBi2_relaxed.cif,-0.44168374,Sc6CuBi2,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,Sc2Pb_relaxed.cif,-0.0010481887,-5.93798059951228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Pb_relaxed.cif,-0.3902341,Sc2Pb,8.0,4.242640687119285
InvDesFlow-AL-DPO,SrLi2AgSb4_relaxed.cif,-0.0020553097,-0.3112779265000144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2AgSb4_relaxed.cif,-0.56390655,SrLi2AgSb4,7.75,1.7853571071357126
InvDesFlow-AL-DPO,RbZn3Ru_relaxed.cif,0.0030162036,-8.514277862207641e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZn3Ru_relaxed.cif,0.18085974,RbZn3Ru,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr2AsPd_relaxed.cif,-0.00036987662,-0.0677804142171021,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AsPd_relaxed.cif,-0.95650613,Sr2AsPd,4.0,2.0
InvDesFlow-AL-DPO,SrCeN2_relaxed.cif,0.99942505,-0.1413486438727802,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCeN2_relaxed.cif,-1.3508414,SrCeN2,4.5,1.5
InvDesFlow-AL-DPO,SmBRh3_relaxed.cif,-0.0012661144,-1.0816416508661538e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmBRh3_relaxed.cif,-0.74485564,SmBRh3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr2AlInAgI3_relaxed.cif,0.00015424937,-0.7202792136154885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AlInAgI3_relaxed.cif,-0.9965235,Sr2AlInAgI3,3.625,1.5761900266148114
InvDesFlow-AL-DPO,Sm2Tl2Pt_relaxed.cif,0.00035775825,-5.8965106284604665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Tl2Pt_relaxed.cif,-0.64113945,Sm2Tl2Pt,3.4,2.33238075793812
InvDesFlow-AL-DPO,RbTb(InI4)2_relaxed.cif,0.99899304,-0.5770196376543477,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTb(InI4)2_relaxed.cif,-1.1232673,RbTb(InI4)2,3.3333333333333335,2.9533408577782247
InvDesFlow-AL-DPO,Sm4CI5_relaxed.cif,-0.000398051,-8.039683981749651e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4CI5_relaxed.cif,-1.2850488,Sm4CI5,2.8,1.4000000000000001
InvDesFlow-AL-DPO,ScSi2Ru_relaxed.cif,0.0005633719,-0.1021638449653968,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSi2Ru_relaxed.cif,-0.8022084,ScSi2Ru,7.0,0.7071067811865476
InvDesFlow-AL-DPO,SmSe19_relaxed.cif,0.9992794,-0.1704841900108019,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSe19_relaxed.cif,-0.61174035,SmSe19,1.8,1.503329637837291
InvDesFlow-AL-DPO,SnH5I3N_relaxed.cif,1.0005442,-0.0505496645197893,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnH5I3N_relaxed.cif,-0.36644018,SnH5I3N,1.55,1.0712142642814277
InvDesFlow-AL-DPO,Sb2Pd3_relaxed.cif,-0.0007736571,-1.0107185014566946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb2Pd3_relaxed.cif,-0.4541196,Sb2Pd3,8.8,0.9797958971132712
InvDesFlow-AL-DPO,SmY2ScSe6_relaxed.cif,0.9987099,-0.0153846703890481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmY2ScSe6_relaxed.cif,-2.1207952,SmY2ScSe6,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Sm3Ho4Er_relaxed.cif,-0.00075728446,-0.3839595952546002,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Ho4Er_relaxed.cif,0.023780659,Sm3Ho4Er,12.0,0.0
InvDesFlow-AL-DPO,Sr3GaSn2_relaxed.cif,0.00028156117,3.9857524984809684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3GaSn2_relaxed.cif,-0.6030333,Sr3GaSn2,3.6666666666666665,1.3743685418725538
InvDesFlow-AL-DPO,Re(Mo2W)2_relaxed.cif,-0.0011945665,2.04534867306404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re(Mo2W)2_relaxed.cif,-0.040734828,Re(Mo2W)2,8.0,0.0
InvDesFlow-AL-DPO,Sr2Cu3_relaxed.cif,-0.0005111098,-1.1707344886845797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cu3_relaxed.cif,-0.074986435,Sr2Cu3,5.0,2.5298221281347035
InvDesFlow-AL-DPO,Sr3AlH8_relaxed.cif,0.9986024,-0.7514902282483319,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3AlH8_relaxed.cif,-0.57705384,Sr3AlH8,3.25,2.277608394786075
InvDesFlow-AL-DPO,ScZnHgGe_relaxed.cif,-0.0017115809,-0.4136951682069868,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScZnHgGe_relaxed.cif,-0.37900424,ScZnHgGe,4.0,0.0
InvDesFlow-AL-DPO,SmRh3N_relaxed.cif,-0.0026642457,-1.188730531826885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmRh3N_relaxed.cif,-0.4255101,SmRh3N,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmMgTlGa_relaxed.cif,-0.0006036684,-0.7117932788632009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMgTlGa_relaxed.cif,-0.35649398,SmMgTlGa,8.0,0.0
InvDesFlow-AL-DPO,ScCrFe4_relaxed.cif,0.00042168424,-8.972717826480627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCrFe4_relaxed.cif,-0.060392633,ScCrFe4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,SrMn(HgI4)2_relaxed.cif,1.0003234,-0.0440849213332369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMn(HgI4)2_relaxed.cif,-0.8454242,SrMn(HgI4)2,2.1666666666666665,1.2801909579781015
InvDesFlow-AL-DPO,RbScTe2_relaxed.cif,0.99979436,-7.467050769170135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbScTe2_relaxed.cif,-1.358793,RbScTe2,4.5,1.5
InvDesFlow-AL-DPO,ReNi3H2Pb3O11_relaxed.cif,0.9993936,-0.2744822041796537,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReNi3H2Pb3O11_relaxed.cif,-1.4378395,ReNi3H2Pb3O11,2.35,1.49248115565993
InvDesFlow-AL-DPO,RbMg2ZnAu4_relaxed.cif,-0.0005346276,-1.1877112607559384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMg2ZnAu4_relaxed.cif,-0.4466675,RbMg2ZnAu4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Sm3Dy2Se5_relaxed.cif,-0.0017600656,-1.4381112638187026,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Dy2Se5_relaxed.cif,-2.0096066,Sm3Dy2Se5,6.0,0.0
InvDesFlow-AL-DPO,SrPr2Sc_relaxed.cif,-0.0010211356,-5.023111992178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPr2Sc_relaxed.cif,0.05904393,SrPr2Sc,7.0,3.3166247903554
InvDesFlow-AL-DPO,Sr2LiP_relaxed.cif,0.99914336,-0.0364888497954734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiP_relaxed.cif,-0.7698505,Sr2LiP,4.5,1.5
InvDesFlow-AL-DPO,SmHo2Hg_relaxed.cif,-0.001723811,-5.69855829852992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2Hg_relaxed.cif,-0.25207603,SmHo2Hg,6.0,3.082207001484488
InvDesFlow-AL-DPO,Sn(HgPb2)3_relaxed.cif,-0.0019112453,-0.0042047915567697,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn(HgPb2)3_relaxed.cif,-0.04917437,Sn(HgPb2)3,12.0,0.0
InvDesFlow-AL-DPO,Sm2PdAu2_relaxed.cif,0.0001898706,-1.160718609726305,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2PdAu2_relaxed.cif,-0.8353144,Sm2PdAu2,8.4,0.48989794855663565
InvDesFlow-AL-DPO,SmDy2HoAl2_relaxed.cif,-0.00070960075,-0.0051574177193072,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy2HoAl2_relaxed.cif,-0.24894868,SmDy2HoAl2,7.666666666666667,3.3499585403736303
InvDesFlow-AL-DPO,RbNaBi2Pb_relaxed.cif,0.065274045,-0.2448634874432687,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaBi2Pb_relaxed.cif,-0.3423228,RbNaBi2Pb,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sr3PrYTmTe6_relaxed.cif,0.9995749,-4.4345527897608587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3PrYTmTe6_relaxed.cif,-1.6964294,Sr3PrYTmTe6,6.0,0.0
InvDesFlow-AL-DPO,SrNi_relaxed.cif,-0.0011230893,-6.18054191470899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrNi_relaxed.cif,0.05105494,SrNi,4.0,2.0
InvDesFlow-AL-DPO,SmEr2TlC_relaxed.cif,0.00015443563,-7.519101275849196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEr2TlC_relaxed.cif,-0.40238905,SmEr2TlC,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrLiAg3Sb2_relaxed.cif,0.00034937263,-7.552598119882311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiAg3Sb2_relaxed.cif,-0.48519978,SrLiAg3Sb2,7.285714285714286,1.2777531299998797
InvDesFlow-AL-DPO,Sc2InFe2_relaxed.cif,-0.0014306679,-1.2711633648392645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2InFe2_relaxed.cif,-0.25186348,Sc2InFe2,3.6,2.244994432064365
InvDesFlow-AL-DPO,RbTa4InHO13_relaxed.cif,0.9997076,-2.227223405700834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTa4InHO13_relaxed.cif,-2.8784811,RbTa4InHO13,2.6,1.5620499351813308
InvDesFlow-AL-DPO,Sr2TlSnO6_relaxed.cif,0.99968076,-9.0895831544175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TlSnO6_relaxed.cif,-2.3337064,Sr2TlSnO6,3.2,1.5999999999999999
InvDesFlow-AL-DPO,ScNbO4_relaxed.cif,1.0011238,-1.1883684877469465,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNbO4_relaxed.cif,-3.4632084,ScNbO4,3.0,1.7320508075688772
InvDesFlow-AL-DPO,SnBRuRh2_relaxed.cif,-0.0010428615,-1.8976584040534343,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnBRuRh2_relaxed.cif,-0.36924475,SnBRuRh2,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sc5Zn4In_relaxed.cif,-0.0018736571,-1.1869936461301689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5Zn4In_relaxed.cif,-0.38766402,Sc5Zn4In,8.4,1.2
InvDesFlow-AL-DPO,Sn2PdRu_relaxed.cif,0.00018152967,-0.7507354364980925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2PdRu_relaxed.cif,-0.31798434,Sn2PdRu,8.0,0.0
InvDesFlow-AL-DPO,Sr8AsRh3_relaxed.cif,-0.0012985766,-0.013252321280192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr8AsRh3_relaxed.cif,-0.42578343,Sr8AsRh3,2.8333333333333335,0.7993052538854533
InvDesFlow-AL-DPO,RbPO3_relaxed.cif,0.9805465,-0.7795657768842176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPO3_relaxed.cif,-2.5520928,RbPO3,2.4,1.8547236990991407
InvDesFlow-AL-DPO,RbLiTi(SeO3)2_relaxed.cif,1.0005448,-0.4756512437239584,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiTi(SeO3)2_relaxed.cif,-2.0516717,RbLiTi(SeO3)2,1.7272727272727273,0.9620913858416692
InvDesFlow-AL-DPO,Re2Mo3Rh_relaxed.cif,-0.0009738505,-7.575673165899494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re2Mo3Rh_relaxed.cif,-0.09618589,Re2Mo3Rh,12.0,0.0
InvDesFlow-AL-DPO,Sr2TlSnCl8_relaxed.cif,1.0005754,-4.153034183027888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TlSnCl8_relaxed.cif,-2.1108708,Sr2TlSnCl8,3.0,2.23606797749979
InvDesFlow-AL-DPO,RbSrFeS3_relaxed.cif,0.002083037,-0.4628829742658444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSrFeS3_relaxed.cif,-1.4255662,RbSrFeS3,3.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,SrLi2PrI6_relaxed.cif,0.9978968,-0.0552618360680792,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2PrI6_relaxed.cif,-1.5057101,SrLi2PrI6,4.5,1.284523257866513
InvDesFlow-AL-DPO,Sr2BPdPt6_relaxed.cif,-0.0017596148,-0.8966809298910442,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2BPdPt6_relaxed.cif,-0.6592692,Sr2BPdPt6,3.0,2.449489742783178
InvDesFlow-AL-DPO,SmHo2Cu_relaxed.cif,0.00015226007,-0.4271909639300265,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2Cu_relaxed.cif,-0.11387803,SmHo2Cu,7.0,3.3166247903554
InvDesFlow-AL-DPO,SrAlVH6_relaxed.cif,0.91520035,-2.776642785611679e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAlVH6_relaxed.cif,-0.4458675,SrAlVH6,4.0,3.265986323710904
InvDesFlow-AL-DPO,SnHgICl2_relaxed.cif,0.9989102,-0.3259401460709019,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHgICl2_relaxed.cif,-0.98999715,SnHgICl2,1.6,0.4898979485566356
InvDesFlow-AL-DPO,SrIn2Pb3_relaxed.cif,0.00059513,-0.8995135101399578,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn2Pb3_relaxed.cif,-0.21702138,SrIn2Pb3,7.0,1.0
InvDesFlow-AL-DPO,Se3O7_relaxed.cif,1.0005202,-1.0862905197011117,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Se3O7_relaxed.cif,-1.077962,Se3O7,1.5,0.7416198487095663
InvDesFlow-AL-DPO,Sn(BiAu)2_relaxed.cif,7.291883e-05,-0.1992147491534337,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn(BiAu)2_relaxed.cif,-0.12676543,Sn(BiAu)2,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Sc3Cu2Rh_relaxed.cif,-0.00020029768,-8.728100896989608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Cu2Rh_relaxed.cif,-0.51935154,Sc3Cu2Rh,8.0,0.0
InvDesFlow-AL-DPO,Sm8Al3_relaxed.cif,-0.0004594177,-5.681147933636084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8Al3_relaxed.cif,-0.15170573,Sm8Al3,5.636363636363637,1.610913195151759
InvDesFlow-AL-DPO,SmYSnPt_relaxed.cif,0.00040255114,-0.6944726789327063,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYSnPt_relaxed.cif,-0.99737954,SmYSnPt,7.0,1.4142135623730951
InvDesFlow-AL-DPO,SmCo(BRh)2_relaxed.cif,-0.0013509877,-3.779032472430723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCo(BRh)2_relaxed.cif,-0.6328345,SmCo(BRh)2,7.333333333333333,5.734883511361751
InvDesFlow-AL-DPO,Sc2CdSnHg8_relaxed.cif,-0.0018090829,-0.7370205097529865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CdSnHg8_relaxed.cif,-0.16606328,Sc2CdSnHg8,10.666666666666666,1.699673171197595
InvDesFlow-AL-DPO,ScAl5Pt_relaxed.cif,-0.0006225854,-9.945074999423758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAl5Pt_relaxed.cif,-0.6622021,ScAl5Pt,5.714285714285714,4.462999814803803
InvDesFlow-AL-DPO,RbTl2OsBr8_relaxed.cif,0.99560964,-0.0336218248269024,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl2OsBr8_relaxed.cif,-1.0447437,RbTl2OsBr8,1.75,1.689427911059441
InvDesFlow-AL-DPO,Sm2In3SiNi3Ag_relaxed.cif,-0.0006295182,-0.4224575941301906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2In3SiNi3Ag_relaxed.cif,-0.43004438,Sm2In3SiNi3Ag,6.0,3.03315017762062
InvDesFlow-AL-DPO,Sr3Cd8Hg_relaxed.cif,-0.002504278,-0.0121403609521068,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Cd8Hg_relaxed.cif,-0.33263907,Sr3Cd8Hg,8.25,3.2691742076555053
InvDesFlow-AL-DPO,SrCrF6_relaxed.cif,0.99660695,-1.782099162221573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCrF6_relaxed.cif,-3.259337,SrCrF6,2.25,2.165063509461097
InvDesFlow-AL-DPO,Sm4Hg5Pd2_relaxed.cif,-0.00022403151,-7.641544134625723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4Hg5Pd2_relaxed.cif,-0.60752773,Sm4Hg5Pd2,4.363636363636363,3.11222595793158
InvDesFlow-AL-DPO,Sr2Li(H4Pd)3_relaxed.cif,0.9981046,-0.436075380525534,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Li(H4Pd)3_relaxed.cif,-0.44350857,Sr2Li(H4Pd)3,2.888888888888889,1.5947444549341472
InvDesFlow-AL-DPO,RbTlO2_relaxed.cif,0.99850297,-0.2252669159598761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlO2_relaxed.cif,-1.2897865,RbTlO2,3.0833333333333335,1.1873172373979173
InvDesFlow-AL-DPO,Sm2DyY14Sc_relaxed.cif,-0.0007185526,-0.4260001690637555,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2DyY14Sc_relaxed.cif,0.009431332,Sm2DyY14Sc,12.0,0.0
InvDesFlow-AL-DPO,SmGa3Ag2(SnAu)3_relaxed.cif,0.0002854839,-0.3110959888458896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa3Ag2(SnAu)3_relaxed.cif,-0.28051344,SmGa3Ag2(SnAu)3,5.0,2.48327740429189
InvDesFlow-AL-DPO,RbSr(CO3)2_relaxed.cif,0.99879324,-0.0158912963740902,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSr(CO3)2_relaxed.cif,-2.2723145,RbSr(CO3)2,2.4,1.9595917942265422
InvDesFlow-AL-DPO,RbPb5Se14_relaxed.cif,0.99821067,-0.1006299154756565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPb5Se14_relaxed.cif,-0.5184198,RbPb5Se14,2.5,1.746424919657298
InvDesFlow-AL-DPO,SmErPd2_relaxed.cif,4.8801303e-05,-1.208988296429916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErPd2_relaxed.cif,-0.84719074,SmErPd2,8.0,0.0
InvDesFlow-AL-DPO,Se(SBr)3_relaxed.cif,0.9978883,-0.2977652908200726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Se(SBr)3_relaxed.cif,-0.6240745,Se(SBr)3,1.7142857142857142,0.6998542122237652
InvDesFlow-AL-DPO,Sr2Al3BiO9_relaxed.cif,1.0085942,-0.8399413856489073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Al3BiO9_relaxed.cif,-2.8682005,Sr2Al3BiO9,4.333333333333333,3.4189017079888235
InvDesFlow-AL-DPO,Sm2Er3Au2_relaxed.cif,-4.0963292e-05,-5.363951961185449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Er3Au2_relaxed.cif,-0.51911235,Sm2Er3Au2,4.0,2.0
InvDesFlow-AL-DPO,ReW3_relaxed.cif,0.0011302009,-0.8588651662447234,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReW3_relaxed.cif,-0.03620787,ReW3,8.0,0.0
InvDesFlow-AL-DPO,RbNaCdInBi2_relaxed.cif,-0.0011333264,-0.0303900756320901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaCdInBi2_relaxed.cif,-0.25212556,RbNaCdInBi2,5.166666666666667,1.4624940645653537
InvDesFlow-AL-DPO,Sc2AsPb_relaxed.cif,-0.0013666712,-0.0706564285778823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2AsPb_relaxed.cif,-0.8004048,Sc2AsPb,4.5,1.5
InvDesFlow-AL-DPO,Sm2LuCd_relaxed.cif,-0.00031054765,-0.531252117961112,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2LuCd_relaxed.cif,-0.11115655,Sm2LuCd,12.0,0.0
InvDesFlow-AL-DPO,RbTeSe2_relaxed.cif,0.99972737,-0.4456869533634056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTeSe2_relaxed.cif,-0.592078,RbTeSe2,2.375,1.8666480653835098
InvDesFlow-AL-DPO,SrCaErAu_relaxed.cif,-0.0017563589,-6.530564526856798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaErAu_relaxed.cif,-0.4398649,SrCaErAu,6.25,3.344772040064913
InvDesFlow-AL-DPO,ScNbPtAu_relaxed.cif,0.00084380805,-0.156768141384519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNbPtAu_relaxed.cif,-0.6859752,ScNbPtAu,12.0,0.0
InvDesFlow-AL-DPO,Sc(InI2)3_relaxed.cif,0.9986111,-0.2455595324582708,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc(InI2)3_relaxed.cif,-1.014771,Sc(InI2)3,2.7,2.1931712199461306
InvDesFlow-AL-DPO,Sc2TlNiC_relaxed.cif,-0.00040157884,-1.7027131074265196,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2TlNiC_relaxed.cif,-0.49203947,Sc2TlNiC,4.0,4.0
InvDesFlow-AL-DPO,Sm(SiRh)2_relaxed.cif,0.00060535595,-1.385842672441649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(SiRh)2_relaxed.cif,-1.0779884,Sm(SiRh)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sc2InOs_relaxed.cif,0.00033580512,3.1527974698784024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2InOs_relaxed.cif,-0.46754798,Sc2InOs,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Sr2Sn_relaxed.cif,-0.001391843,-0.7817124232896703,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Sn_relaxed.cif,-0.5873209,Sr2Sn,3.3333333333333335,0.4714045207910317
InvDesFlow-AL-DPO,Sn2Cl3_relaxed.cif,1.001075,-0.1269145593429466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2Cl3_relaxed.cif,-1.2672795,Sn2Cl3,1.95,0.804673846971554
InvDesFlow-AL-DPO,Sr2CaCdInPb3_relaxed.cif,-0.00093661994,-0.0068492038629968,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaCdInPb3_relaxed.cif,-0.44606486,Sr2CaCdInPb3,11.375,0.8569568250501305
InvDesFlow-AL-DPO,SrMnSe2_relaxed.cif,0.97392,-0.0346971160123338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMnSe2_relaxed.cif,-1.4664887,SrMnSe2,3.5,1.6583123951777
InvDesFlow-AL-DPO,Sr2Ir_relaxed.cif,-0.00070540234,-0.3173795599764187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ir_relaxed.cif,-0.18410246,Sr2Ir,4.666666666666667,1.8856180831641267
InvDesFlow-AL-DPO,Sn9Se11_relaxed.cif,0.9997612,-0.0300444936114466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn9Se11_relaxed.cif,-0.51056254,Sn9Se11,2.4,0.9695359714832659
InvDesFlow-AL-DPO,Sm3YHoEr7_relaxed.cif,-0.00085345656,-0.4496021742314781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3YHoEr7_relaxed.cif,0.014260009,Sm3YHoEr7,12.0,0.0
InvDesFlow-AL-DPO,Sm2SeI_relaxed.cif,-0.00081864,-0.2841095066909485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2SeI_relaxed.cif,-1.6545565,Sm2SeI,4.5,1.5
InvDesFlow-AL-DPO,SmSc(GaPd)2_relaxed.cif,-0.0006063506,-1.0652202974882881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSc(GaPd)2_relaxed.cif,-0.8354045,SmSc(GaPd)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,ScTlCdF6_relaxed.cif,1.0009652,-0.2949990578323426,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTlCdF6_relaxed.cif,-3.2235818,ScTlCdF6,2.3333333333333335,2.0
InvDesFlow-AL-DPO,SrCd(InS2)2_relaxed.cif,0.9986546,-0.4982202679136562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd(InS2)2_relaxed.cif,-1.2405641,SrCd(InS2)2,4.5,1.5
InvDesFlow-AL-DPO,RbTlInSnHg_relaxed.cif,0.002211623,-0.0507480653352491,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlInSnHg_relaxed.cif,-0.21348569,RbTlInSnHg,6.0,3.03315017762062
InvDesFlow-AL-DPO,Sm2Ga3Ag_relaxed.cif,0.00021549687,-0.0656428447090059,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ga3Ag_relaxed.cif,-0.58530533,Sm2Ga3Ag,6.0,3.605551275463989
InvDesFlow-AL-DPO,SmMg(CdHg2)2_relaxed.cif,-0.0011634305,-1.0831012353887186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMg(CdHg2)2_relaxed.cif,-0.24799648,SmMg(CdHg2)2,8.5,1.3228756555322954
InvDesFlow-AL-DPO,SrGa2Ir_relaxed.cif,9.379536e-05,-2.9026209290869253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGa2Ir_relaxed.cif,-0.5996106,SrGa2Ir,5.75,2.0463381929681126
InvDesFlow-AL-DPO,SrAlPd2_relaxed.cif,-0.00077966973,-8.61638109151158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAlPd2_relaxed.cif,-0.81364846,SrAlPd2,6.5,0.8660254037844386
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InvDesFlow-AL-DPO,SrBi(HO2)2_relaxed.cif,0.99849,-8.46660800303986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrBi(HO2)2_relaxed.cif,-1.8975495,SrBi(HO2)2,2.25,2.165063509461097
InvDesFlow-AL-DPO,SnHg15_relaxed.cif,-0.00048565865,-0.2255265881675469,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHg15_relaxed.cif,0.09364495,SnHg15,7.125,1.5360257159305635
InvDesFlow-AL-DPO,Sm5MgScTlCd2_relaxed.cif,-0.0009092018,-9.183977068381593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5MgScTlCd2_relaxed.cif,-0.22191302,Sm5MgScTlCd2,8.0,0.0
InvDesFlow-AL-DPO,SbPd_relaxed.cif,-0.00116238,-5.894547918923922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbPd_relaxed.cif,-0.53890353,SbPd,7.0,1.0
InvDesFlow-AL-DPO,SrLi2(AlGe)2_relaxed.cif,0.00027195364,-6.680832810514622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2(AlGe)2_relaxed.cif,-0.41891178,SrLi2(AlGe)2,6.0,1.3093073414159542
InvDesFlow-AL-DPO,Sr5Bi3Pt_relaxed.cif,0.0015582815,-0.455481680021928,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Bi3Pt_relaxed.cif,-0.9013647,Sr5Bi3Pt,6.0,2.23606797749979
InvDesFlow-AL-DPO,RbSrErBr6_relaxed.cif,0.9985087,-8.262201872765017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSrErBr6_relaxed.cif,-2.268088,RbSrErBr6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,SrHo2MgHg4_relaxed.cif,-0.0012854971,-7.67021826948181e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHo2MgHg4_relaxed.cif,-0.47311237,SrHo2MgHg4,7.25,0.4330127018922193
InvDesFlow-AL-DPO,Sc6AlGe2_relaxed.cif,-0.00014937297,-8.399738394296159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6AlGe2_relaxed.cif,-0.60221255,Sc6AlGe2,6.666666666666667,2.0548046676563256
InvDesFlow-AL-DPO,RbZn2F5_relaxed.cif,1.0008203,-1.23277802836326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZn2F5_relaxed.cif,-2.7304425,RbZn2F5,3.25,1.6393596310755
InvDesFlow-AL-DPO,Sm(Ni2P)2_relaxed.cif,-0.00020592287,-8.556569465968857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(Ni2P)2_relaxed.cif,-0.7680725,Sm(Ni2P)2,6.0,3.3806170189140663
InvDesFlow-AL-DPO,SmIn(SnCl4)2_relaxed.cif,1.0014384,-0.498451683989811,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmIn(SnCl4)2_relaxed.cif,-1.7957454,SmIn(SnCl4)2,2.5,1.6072751268321592
InvDesFlow-AL-DPO,Sm2AsS_relaxed.cif,-0.0009190142,-1.0094721384083497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2AsS_relaxed.cif,-1.8787866,Sm2AsS,6.0,0.0
InvDesFlow-AL-DPO,SmDy10(CdIn3)2_relaxed.cif,-0.0003851317,-0.0112193041922798,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy10(CdIn3)2_relaxed.cif,-0.38123298,SmDy10(CdIn3)2,5.0,1.9194297398747862
InvDesFlow-AL-DPO,SmOsBr_relaxed.cif,-0.001590237,-0.2055541159158612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmOsBr_relaxed.cif,-1.1367383,SmOsBr,5.0,2.8284271247461903
InvDesFlow-AL-DPO,Sm4Dy_relaxed.cif,-0.0007807575,-7.424603946711745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4Dy_relaxed.cif,0.027769312,Sm4Dy,10.8,1.7204650534085253
InvDesFlow-AL-DPO,Sr3As2O7_relaxed.cif,0.99989605,-1.6830194245271344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3As2O7_relaxed.cif,-2.6966236,Sr3As2O7,2.25,1.920286436967152
InvDesFlow-AL-DPO,SrAlCu_relaxed.cif,6.644428e-05,-1.4539489563582716e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAlCu_relaxed.cif,-0.20844537,SrAlCu,3.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,SmHo2Tm_relaxed.cif,-0.00031865388,-0.6535557510797546,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2Tm_relaxed.cif,0.010762632,SmHo2Tm,12.0,0.0
InvDesFlow-AL-DPO,SmTmCo4_relaxed.cif,-0.0029958934,-1.0868348998594593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmCo4_relaxed.cif,-0.16362692,SmTmCo4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,SmTm(ZnAu)2_relaxed.cif,7.368624e-06,-0.9519693409606136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTm(ZnAu)2_relaxed.cif,-0.68184197,SmTm(ZnAu)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,SrDyZnIn_relaxed.cif,-0.0012410842,-7.947682753951312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrDyZnIn_relaxed.cif,-0.27948862,SrDyZnIn,8.0,0.0
InvDesFlow-AL-DPO,SrCaPr2Pt_relaxed.cif,-0.00015440583,-8.048056528534711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaPr2Pt_relaxed.cif,-0.485061,SrCaPr2Pt,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrLiTlPb_relaxed.cif,-0.0007067621,-1.804348061387679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiTlPb_relaxed.cif,-0.30371827,SrLiTlPb,8.0,0.0
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InvDesFlow-AL-DPO,Sm2YHoTe4_relaxed.cif,0.000425186,-0.8402113382515123,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2YHoTe4_relaxed.cif,-1.5182229,Sm2YHoTe4,6.0,0.0
InvDesFlow-AL-DPO,SmEuTl_relaxed.cif,-0.00087983906,-4.924314583590549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEuTl_relaxed.cif,-0.24966417,SmEuTl,4.0,2.943920288775949
InvDesFlow-AL-DPO,Sr2AlZnPtO9_relaxed.cif,0.99985385,-0.1094568480644587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AlZnPtO9_relaxed.cif,-1.9769214,Sr2AlZnPtO9,2.9285714285714284,1.980774946266007
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InvDesFlow-AL-DPO,Sm2MgHg_relaxed.cif,-0.0010697953,-6.217405891502919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MgHg_relaxed.cif,-0.28385687,Sm2MgHg,8.0,0.0
InvDesFlow-AL-DPO,SrCe2(AgSb)2_relaxed.cif,0.0001266934,-0.082421812388865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCe2(AgSb)2_relaxed.cif,-0.6640694,SrCe2(AgSb)2,5.428571428571429,1.6781914463529615
InvDesFlow-AL-DPO,RbZnCuPt_relaxed.cif,-0.0019851625,-0.0893745447392689,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZnCuPt_relaxed.cif,-0.19159964,RbZnCuPt,5.0,1.7320508075688772
InvDesFlow-AL-DPO,SrAlPF_relaxed.cif,1.0027968,-2.7653946085542698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAlPF_relaxed.cif,-2.1026814,SrAlPF,4.0,0.0
InvDesFlow-AL-DPO,SrCaHg3_relaxed.cif,-0.0013366267,-0.5195603985266894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaHg3_relaxed.cif,-0.5073973,SrCaHg3,6.8,2.4819347291981715
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InvDesFlow-AL-DPO,Sc(SnCl4)2_relaxed.cif,1.0007547,-0.4470413835725386,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc(SnCl4)2_relaxed.cif,-1.8503149,Sc(SnCl4)2,2.5454545454545454,1.4373989364401725
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InvDesFlow-AL-DPO,SrHfCoN3_relaxed.cif,0.00037656724,-2.58599832587181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHfCoN3_relaxed.cif,-1.164447,SrHfCoN3,3.5,1.3844373104863459
InvDesFlow-AL-DPO,ScFeAs2Ru_relaxed.cif,-0.0007852763,-0.5096088625755715,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScFeAs2Ru_relaxed.cif,-0.57519495,ScFeAs2Ru,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm8Ho6Tm3In_relaxed.cif,-0.0004365556,-0.1765107092907251,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8Ho6Tm3In_relaxed.cif,-0.03128159,Sm8Ho6Tm3In,12.0,0.0
InvDesFlow-AL-DPO,ScIn6Hg_relaxed.cif,-0.0014155209,-0.5638833127725281,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScIn6Hg_relaxed.cif,-0.08450509,ScIn6Hg,12.0,0.0
InvDesFlow-AL-DPO,Sr2In2Ag2S7_relaxed.cif,1.0003923,-0.0852076370505461,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2In2Ag2S7_relaxed.cif,-1.1993418,Sr2In2Ag2S7,3.6153846153846154,1.9029718272081513
InvDesFlow-AL-DPO,Sm2Cd17_relaxed.cif,-0.0016497262,-4.73951317955148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Cd17_relaxed.cif,-0.14664938,Sm2Cd17,8.0,2.224268064117415
InvDesFlow-AL-DPO,SiSCl_relaxed.cif,0.9993745,-6.030890607524285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiSCl_relaxed.cif,-1.2756494,SiSCl,2.0,0.816496580927726
InvDesFlow-AL-DPO,SmDyCdCu_relaxed.cif,-0.0016586892,-2.6918952734829552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyCdCu_relaxed.cif,-0.2287957,SmDyCdCu,8.0,0.0
InvDesFlow-AL-DPO,SmZnCuPt2_relaxed.cif,-0.00021478161,-0.5015039390557777,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZnCuPt2_relaxed.cif,-0.7675241,SmZnCuPt2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Sr2YS3_relaxed.cif,1.0005158,-1.266809569911325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2YS3_relaxed.cif,-2.3264165,Sr2YS3,6.0,0.0
InvDesFlow-AL-DPO,Sr2MnSn3O8_relaxed.cif,0.00096966326,-1.7497915026394522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MnSn3O8_relaxed.cif,-2.2397,Sr2MnSn3O8,3.2142857142857144,1.8585159758939551
InvDesFlow-AL-DPO,ScCoSiNiB_relaxed.cif,-0.00060084835,-0.0768255607727499,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCoSiNiB_relaxed.cif,-0.7266209,ScCoSiNiB,6.0,3.03315017762062
InvDesFlow-AL-DPO,Sr2LiOsO6_relaxed.cif,0.0045296103,-0.0444689980188547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiOsO6_relaxed.cif,-2.4575834,Sr2LiOsO6,3.8,2.227105745132009
InvDesFlow-AL-DPO,Sc2AlSnC_relaxed.cif,-0.0006799847,-2.074147731938955e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2AlSnC_relaxed.cif,-0.68598056,Sc2AlSnC,4.0,4.0
InvDesFlow-AL-DPO,RbNbS3_relaxed.cif,0.99930656,-0.1311491488781939,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNbS3_relaxed.cif,-1.4800209,RbNbS3,3.6,3.2619012860600183
InvDesFlow-AL-DPO,SmFeAu_relaxed.cif,-0.0004566647,-6.069181369966889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmFeAu_relaxed.cif,-0.39769626,SmFeAu,2.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,Sm4Tl3_relaxed.cif,-0.0007927418,-4.457201256936319e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4Tl3_relaxed.cif,-0.3164509,Sm4Tl3,8.0,0.0
InvDesFlow-AL-DPO,Sn3HgI8_relaxed.cif,0.9981214,-0.8819376754177682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3HgI8_relaxed.cif,-0.45182648,Sn3HgI8,2.6666666666666665,1.3743685418725535
InvDesFlow-AL-DPO,SmTmTlRh_relaxed.cif,-0.0008604303,-0.6011608271096764,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmTlRh_relaxed.cif,-0.6280441,SmTmTlRh,8.5,3.2015621187164243
InvDesFlow-AL-DPO,Sr2Pd2Pb_relaxed.cif,-0.00031867996,-1.1415907520180016e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Pd2Pb_relaxed.cif,-0.6324998,Sr2Pd2Pb,4.4,1.3564659966250536
InvDesFlow-AL-DPO,SmGa2Cu5_relaxed.cif,-0.0008653477,-0.5817251317438011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa2Cu5_relaxed.cif,-0.26913545,SmGa2Cu5,6.25,1.6393596310755
InvDesFlow-AL-DPO,SrPr3Hg4_relaxed.cif,-0.001531586,-7.48164828789261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPr3Hg4_relaxed.cif,-0.49170786,SrPr3Hg4,8.0,0.0
InvDesFlow-AL-DPO,Ru7Rh_relaxed.cif,-0.0013525449,-1.092997838986182e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Ru7Rh_relaxed.cif,-0.009105295,Ru7Rh,12.0,0.0
InvDesFlow-AL-DPO,Sr15Sn_relaxed.cif,-0.0017130449,-9.081869836453453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr15Sn_relaxed.cif,-0.08010819,Sr15Sn,12.0,0.0
InvDesFlow-AL-DPO,Sr6AgAsAu2_relaxed.cif,-0.001939781,-4.991873120146639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6AgAsAu2_relaxed.cif,-0.69151485,Sr6AgAsAu2,4.4,1.0198039027185568
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InvDesFlow-AL-DPO,SrEr2(TlS2)3_relaxed.cif,1.001704,-0.3073639387339142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEr2(TlS2)3_relaxed.cif,-1.7404355,SrEr2(TlS2)3,4.5,1.5
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InvDesFlow-AL-DPO,ScMnV2(NiO3)4_relaxed.cif,1.0006553,-0.3140060830126535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScMnV2(NiO3)4_relaxed.cif,-1.9005581,ScMnV2(NiO3)4,3.1,1.1357816691600549
InvDesFlow-AL-DPO,RbZrF6_relaxed.cif,1.0010959,-2.1394028536530527,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZrF6_relaxed.cif,-3.6880138,RbZrF6,1.875,1.6909686573085854
InvDesFlow-AL-DPO,SmH5SO3_relaxed.cif,0.99908185,-0.6716257318261808,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmH5SO3_relaxed.cif,-1.7419446,SmH5SO3,1.4,0.9165151389911681
InvDesFlow-AL-DPO,ScAlPd2_relaxed.cif,0.00061316416,-1.5728653636336398,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAlPd2_relaxed.cif,-0.9245206,ScAlPd2,8.0,0.0
InvDesFlow-AL-DPO,SmEuTe2_relaxed.cif,0.0053424127,-6.614603144793766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEuTe2_relaxed.cif,-1.7143273,SmEuTe2,6.0,0.0
InvDesFlow-AL-DPO,SrHg2I7_relaxed.cif,0.9988699,-0.0729249039731867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHg2I7_relaxed.cif,-0.87637305,SrHg2I7,1.9,1.445683229480096
InvDesFlow-AL-DPO,SmDy_relaxed.cif,-0.0006712824,-0.8154820734408901,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy_relaxed.cif,0.019759193,SmDy,12.0,0.0
InvDesFlow-AL-DPO,SrCd3Au2_relaxed.cif,-0.0008690059,-3.1309586542751833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd3Au2_relaxed.cif,-0.44199756,SrCd3Au2,7.0,1.0
InvDesFlow-AL-DPO,SrLiTl_relaxed.cif,-0.001346074,-9.340345805194948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiTl_relaxed.cif,-0.2894177,SrLiTl,6.0,1.8257418583505538
InvDesFlow-AL-DPO,SrCa3Zn_relaxed.cif,-0.002587013,-3.697961124709166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa3Zn_relaxed.cif,-0.089131236,SrCa3Zn,3.3,2.238302928559939
InvDesFlow-AL-DPO,Sm3Sc3Te2Ir_relaxed.cif,-0.00032726303,-9.361312519798037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Sc3Te2Ir_relaxed.cif,-0.97632706,Sm3Sc3Te2Ir,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,RbV(BO3)2_relaxed.cif,0.99884665,-0.1781853257161194,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbV(BO3)2_relaxed.cif,-2.5400088,RbV(BO3)2,2.4,1.9595917942265424
InvDesFlow-AL-DPO,Sm4SiRuBr2_relaxed.cif,-0.00015978515,-1.1966314675304898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4SiRuBr2_relaxed.cif,-1.1237731,Sm4SiRuBr2,4.5,1.5
InvDesFlow-AL-DPO,SnPdPb9_relaxed.cif,-0.0009259768,-0.1347495362460084,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnPdPb9_relaxed.cif,-0.056005865,SnPdPb9,3.272727272727273,3.3599488386502414
InvDesFlow-AL-DPO,SrLi2Sn4Pt_relaxed.cif,0.0007055402,-6.119434362872704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2Sn4Pt_relaxed.cif,-0.53587985,SrLi2Sn4Pt,5.25,3.929058411375428
InvDesFlow-AL-DPO,SiSbH6Pb_relaxed.cif,0.9983318,-0.1945901279979544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiSbH6Pb_relaxed.cif,0.013214067,SiSbH6Pb,1.3333333333333333,0.9428090415820635
InvDesFlow-AL-DPO,Sn2PHPd6_relaxed.cif,0.00028529763,-0.6897413019309,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2PHPd6_relaxed.cif,-0.46985188,Sn2PHPd6,3.2,2.3579652245103193
InvDesFlow-AL-DPO,Sn2(Hg2Pb)3_relaxed.cif,-0.0008077547,-0.0256415852133949,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2(Hg2Pb)3_relaxed.cif,-0.053230077,Sn2(Hg2Pb)3,6.545454545454546,1.233150906022776
InvDesFlow-AL-DPO,Sc2(CoB)3_relaxed.cif,-0.00079730153,-0.1561424125029718,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2(CoB)3_relaxed.cif,-0.5814794,Sc2(CoB)3,5.75,4.943429983321297
InvDesFlow-AL-DPO,Sr2InN_relaxed.cif,-0.0014051311,-1.7847223712583695,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2InN_relaxed.cif,-0.54553103,Sr2InN,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Si2Ni_relaxed.cif,2.5872141e-05,-1.585305136921825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si2Ni_relaxed.cif,-0.31595722,Si2Ni,5.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,SrInB2(OF3)2_relaxed.cif,1.0019345,-4.275766022517423,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrInB2(OF3)2_relaxed.cif,-3.2106376,SrInB2(OF3)2,1.6666666666666667,1.545603082582617
InvDesFlow-AL-DPO,Re2PtW2_relaxed.cif,-0.00018272921,-0.0809002170552577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re2PtW2_relaxed.cif,-0.15400046,Re2PtW2,12.0,0.0
InvDesFlow-AL-DPO,SrNi2Pt3_relaxed.cif,-0.0010433123,-9.875829453533412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrNi2Pt3_relaxed.cif,-0.44562602,SrNi2Pt3,9.0,4.123105625617661
InvDesFlow-AL-DPO,SmTl3Ag3I8_relaxed.cif,0.9989284,-0.2950329155012078,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTl3Ag3I8_relaxed.cif,-0.8126198,SmTl3Ag3I8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,SmHg3_relaxed.cif,-0.0021278225,-4.3183165822592566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHg3_relaxed.cif,-0.3599947,SmHg3,12.0,0.0
InvDesFlow-AL-DPO,ScBr3_relaxed.cif,0.00021584332,-0.5085312231477805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScBr3_relaxed.cif,-2.0787737,ScBr3,3.0,1.7320508075688772
InvDesFlow-AL-DPO,SmCd2Ag_relaxed.cif,-0.0008304119,-1.4122241970467573,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCd2Ag_relaxed.cif,-0.28898376,SmCd2Ag,12.0,0.0
InvDesFlow-AL-DPO,SrGaAg_relaxed.cif,-0.00189301,-0.906617756064538,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGaAg_relaxed.cif,-0.41112623,SrGaAg,6.0,4.242640687119285
InvDesFlow-AL-DPO,SrLi2(MgIn)2_relaxed.cif,-0.0019696653,-0.621264086919927,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2(MgIn)2_relaxed.cif,-0.22746292,SrLi2(MgIn)2,6.0,3.3806170189140663
InvDesFlow-AL-DPO,Sm2GaAgAu_relaxed.cif,0.00031751022,-6.745961844803057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2GaAgAu_relaxed.cif,-0.5755112,Sm2GaAgAu,4.4,2.33238075793812
InvDesFlow-AL-DPO,Sm2CuGe2Rh_relaxed.cif,-0.0006829351,-5.968324338383273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2CuGe2Rh_relaxed.cif,-0.7535951,Sm2CuGe2Rh,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,SnCl_relaxed.cif,0.0009420216,-0.2757324483000937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnCl_relaxed.cif,-1.0432153,SnCl,1.0,0.0
InvDesFlow-AL-DPO,Ru2Pt3_relaxed.cif,-0.002060134,-8.130584018519073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Ru2Pt3_relaxed.cif,-0.019964531,Ru2Pt3,12.0,0.0
InvDesFlow-AL-DPO,RbSnBr4_relaxed.cif,1.0015491,-1.5686395930018846,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSnBr4_relaxed.cif,-1.3919182,RbSnBr4,2.6666666666666665,1.699673171197595
InvDesFlow-AL-DPO,RbNb(AgTe2)2_relaxed.cif,0.65703225,-0.1037807597329393,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNb(AgTe2)2_relaxed.cif,-0.6153039,RbNb(AgTe2)2,3.5,0.5
InvDesFlow-AL-DPO,Sc2Zn3Rh_relaxed.cif,-0.0010081008,-0.9527307215003824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Zn3Rh_relaxed.cif,-0.5392024,Sc2Zn3Rh,6.333333333333333,2.9814239699997196
InvDesFlow-AL-DPO,SmYTm_relaxed.cif,-0.00045932084,-1.0827688585469284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYTm_relaxed.cif,0.024643123,SmYTm,8.0,4.242640687119285
InvDesFlow-AL-DPO,SrCo2Sn4Rh_relaxed.cif,6.7744404e-05,-5.8287702234400264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCo2Sn4Rh_relaxed.cif,-0.3515526,SrCo2Sn4Rh,6.25,1.3919410907075054
InvDesFlow-AL-DPO,RbTl2Rh_relaxed.cif,-0.0017252117,-6.529419706236026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl2Rh_relaxed.cif,-0.01793018,RbTl2Rh,4.5,1.5
InvDesFlow-AL-DPO,RbSn6Cl13_relaxed.cif,1.0002924,-0.6254425585051255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSn6Cl13_relaxed.cif,-1.4639044,RbSn6Cl13,2.05,1.2031209415515964
InvDesFlow-AL-DPO,Sr2CaHgN_relaxed.cif,0.6353196,-9.544556903358208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaHgN_relaxed.cif,-0.67778075,Sr2CaHgN,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrCaLaDy_relaxed.cif,-0.0016458184,-8.209518718770521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaLaDy_relaxed.cif,0.020891681,SrCaLaDy,10.0,2.0
InvDesFlow-AL-DPO,SmScNbNi8Ir_relaxed.cif,-0.00077199936,-7.97905573240249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmScNbNi8Ir_relaxed.cif,-0.3878225,SmScNbNi8Ir,8.166666666666666,2.9953667926019047
InvDesFlow-AL-DPO,Sc2Ni2Cl_relaxed.cif,0.0013700165,-0.3614675322771582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Ni2Cl_relaxed.cif,-1.0776637,Sc2Ni2Cl,4.8,1.8330302779823362
InvDesFlow-AL-DPO,SrCaPd2_relaxed.cif,-0.0010616183,-7.62490817528463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaPd2_relaxed.cif,-0.6857742,SrCaPd2,4.5,2.5
InvDesFlow-AL-DPO,Sr2Si2Pd3_relaxed.cif,0.0009343773,-1.2841014840817528e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Si2Pd3_relaxed.cif,-0.771544,Sr2Si2Pd3,5.714285714285714,2.3123448651769496
InvDesFlow-AL-DPO,Sc2CoAgC_relaxed.cif,-6.662682e-05,-0.1064103682250969,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CoAgC_relaxed.cif,-0.3958465,Sc2CoAgC,3.2,2.4
InvDesFlow-AL-DPO,RbSr2Rh_relaxed.cif,-0.002062332,-1.5736514426748331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSr2Rh_relaxed.cif,-0.07301134,RbSr2Rh,5.5,1.5
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InvDesFlow-AL-DPO,Sr(AgCl2)2_relaxed.cif,0.011989135,-0.3456042792969777,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(AgCl2)2_relaxed.cif,-1.6333969,Sr(AgCl2)2,4.285714285714286,1.1605769149479943
InvDesFlow-AL-DPO,Sm2(TlHg)3_relaxed.cif,-0.0014974959,-7.736554325150146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2(TlHg)3_relaxed.cif,-0.31484622,Sm2(TlHg)3,12.0,0.0
InvDesFlow-AL-DPO,RbV(AgBr4)2_relaxed.cif,0.009943791,-0.0856830711223158,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbV(AgBr4)2_relaxed.cif,-1.1786743,RbV(AgBr4)2,2.25,1.4215601757693317
InvDesFlow-AL-DPO,Sm4SbSBrN_relaxed.cif,-7.9892576e-05,-9.174995802627421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4SbSBrN_relaxed.cif,-1.7023655,Sm4SbSBrN,4.0,2.1213203435596424
InvDesFlow-AL-DPO,SiSn2(PdPt)3_relaxed.cif,0.00084424764,-4.0233921955966095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiSn2(PdPt)3_relaxed.cif,-0.58035463,SiSn2(PdPt)3,6.0,2.160246899469287
InvDesFlow-AL-DPO,RbTmSe2_relaxed.cif,1.0000771,-0.0169624313894238,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTmSe2_relaxed.cif,-1.9161109,RbTmSe2,4.5,1.5
InvDesFlow-AL-DPO,Sr2HgGe3Pt4_relaxed.cif,-0.0003925264,-0.798698741205577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2HgGe3Pt4_relaxed.cif,-0.7222425,Sr2HgGe3Pt4,5.9,4.988987873306568
InvDesFlow-AL-DPO,SrMoN2_relaxed.cif,0.0007526539,-1.2072139012541405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMoN2_relaxed.cif,-1.0314697,SrMoN2,2.75,1.920286436967152
InvDesFlow-AL-DPO,Sr3Mg2Ga_relaxed.cif,-0.0011871755,-9.422145894858157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Mg2Ga_relaxed.cif,-0.1705613,Sr3Mg2Ga,8.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Sc5AgHg_relaxed.cif,-0.0007738918,-0.0185121136163727,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5AgHg_relaxed.cif,-0.19421642,Sc5AgHg,7.142857142857143,1.4568627181693672
InvDesFlow-AL-DPO,SmErSc_relaxed.cif,-0.0014357306,-0.5159805770850682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErSc_relaxed.cif,0.0126309395,SmErSc,11.0,1.4142135623730951
InvDesFlow-AL-DPO,Sc2Cd3In_relaxed.cif,-0.0016276054,-7.748831246277594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Cd3In_relaxed.cif,-0.2537228,Sc2Cd3In,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,SrCdAg_relaxed.cif,-0.0019790605,-7.587061192767208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCdAg_relaxed.cif,-0.30850455,SrCdAg,6.666666666666667,2.0548046676563256
InvDesFlow-AL-DPO,ScTe2_relaxed.cif,-0.0006897412,-1.8657669679492577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTe2_relaxed.cif,-1.2891715,ScTe2,5.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Sc6Hg2NO_relaxed.cif,-0.0028346106,-8.144967443273665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6Hg2NO_relaxed.cif,-1.3787265,Sc6Hg2NO,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmLuAgRu_relaxed.cif,-0.00065808743,-0.027665470956106,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmLuAgRu_relaxed.cif,-0.36177534,SmLuAgRu,9.0,1.7320508075688772
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InvDesFlow-AL-DPO,SrCuP2_relaxed.cif,0.0149854645,-8.736280336883712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCuP2_relaxed.cif,-0.6981001,SrCuP2,5.0,3.0
InvDesFlow-AL-DPO,SrLi2(ZnIn)2_relaxed.cif,-0.0038922578,-2.8359073732985704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2(ZnIn)2_relaxed.cif,-0.28333122,SrLi2(ZnIn)2,6.285714285714286,1.4846149779161806
InvDesFlow-AL-DPO,Sm2In3Au_relaxed.cif,0.00035646185,-0.5805312647276578,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2In3Au_relaxed.cif,-0.5801967,Sm2In3Au,6.5,4.272001872658765
InvDesFlow-AL-DPO,SmCuSnIr_relaxed.cif,0.00020996109,-0.9784101182912296,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCuSnIr_relaxed.cif,-0.56273186,SmCuSnIr,5.5,2.0615528128088303
InvDesFlow-AL-DPO,SmTmPSe_relaxed.cif,-0.0010125786,-1.754709408188684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmPSe_relaxed.cif,-1.8739289,SmTmPSe,6.0,0.0
InvDesFlow-AL-DPO,Sr6InPbS8_relaxed.cif,1.0001618,-4.70075110995734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6InPbS8_relaxed.cif,-2.0020156,Sr6InPbS8,5.125,1.8328597873268975
InvDesFlow-AL-DPO,SrIrN2_relaxed.cif,-0.0011867061,-1.5595186888833654e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIrN2_relaxed.cif,-0.35243416,SrIrN2,4.25,1.920286436967152
InvDesFlow-AL-DPO,RbMgAu2_relaxed.cif,-0.0010514334,-8.576608686487115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMgAu2_relaxed.cif,-0.42512158,RbMgAu2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,ScInCuS4_relaxed.cif,1.0011019,-1.721805250073991e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInCuS4_relaxed.cif,-1.3142515,ScInCuS4,2.857142857142857,2.231499907401901
InvDesFlow-AL-DPO,SrPd3C_relaxed.cif,0.0011160895,-0.4961760046148095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPd3C_relaxed.cif,-0.050560564,SrPd3C,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmGa2PdRh_relaxed.cif,-0.0005756654,-7.891755771206812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa2PdRh_relaxed.cif,-0.81657577,SmGa2PdRh,6.8,4.621688003316537
InvDesFlow-AL-DPO,ScNb2N3_relaxed.cif,0.00020079315,-9.371307391108737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNb2N3_relaxed.cif,-1.534963,ScNb2N3,6.0,0.0
InvDesFlow-AL-DPO,Sm2ZnPd2_relaxed.cif,-0.000117022544,-1.112190054827431e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ZnPd2_relaxed.cif,-0.7573552,Sm2ZnPd2,5.2,0.7483314773547882
InvDesFlow-AL-DPO,Sr2LiCdO_relaxed.cif,1.0054035,-9.422456626760925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiCdO_relaxed.cif,-1.3736185,Sr2LiCdO,3.2,2.4
InvDesFlow-AL-DPO,Sr2CdHg3_relaxed.cif,-0.00058443844,-0.6428624302766941,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CdHg3_relaxed.cif,-0.47172087,Sr2CdHg3,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sr6LiIn4Pb_relaxed.cif,-0.00048367307,-0.386398258941001,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6LiIn4Pb_relaxed.cif,-0.38322008,Sr6LiIn4Pb,5.0,1.7320508075688772
InvDesFlow-AL-DPO,RbSn4Br11_relaxed.cif,0.9992564,-0.07031491561808,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSn4Br11_relaxed.cif,-1.063464,RbSn4Br11,2.0625,1.4776988021921111
InvDesFlow-AL-DPO,SmYGeIr_relaxed.cif,0.0002869442,-0.1902299474629382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYGeIr_relaxed.cif,-0.89039683,SmYGeIr,4.5,2.5
InvDesFlow-AL-DPO,ReS2_relaxed.cif,1.0058439,-1.5632520123317634e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReS2_relaxed.cif,-0.784338,ReS2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sm8Ga3SnI4_relaxed.cif,0.0004682392,-8.62590985573669e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8Ga3SnI4_relaxed.cif,-0.9744655,Sm8Ga3SnI4,4.5,1.5
InvDesFlow-AL-DPO,SmErRu2_relaxed.cif,-0.001152996,-7.53890807393432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErRu2_relaxed.cif,-0.30314177,SmErRu2,8.0,0.0
InvDesFlow-AL-DPO,ReRh3_relaxed.cif,-0.0018908978,-7.303580146036717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReRh3_relaxed.cif,-0.113663286,ReRh3,12.0,0.0
InvDesFlow-AL-DPO,RbMn2Br9_relaxed.cif,0.9968606,-0.133052499939831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMn2Br9_relaxed.cif,-1.2370265,RbMn2Br9,2.5,2.0615528128088303
InvDesFlow-AL-DPO,Sm2SnOs2_relaxed.cif,-7.711351e-05,-0.2901554571705801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2SnOs2_relaxed.cif,-0.34285358,Sm2SnOs2,4.4,3.1368774282716245
InvDesFlow-AL-DPO,SrHg(PbCl4)2_relaxed.cif,1.0004454,-0.4051856499764514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHg(PbCl4)2_relaxed.cif,-1.7027239,SrHg(PbCl4)2,3.1666666666666665,1.462494064565354
InvDesFlow-AL-DPO,RbPb(IO4)2_relaxed.cif,0.99763393,-1.965409040335444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPb(IO4)2_relaxed.cif,-1.1173017,RbPb(IO4)2,1.9166666666666667,1.3202482931462383
InvDesFlow-AL-DPO,SmCu6Si_relaxed.cif,6.324798e-05,-1.3387530885726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCu6Si_relaxed.cif,-0.24431588,SmCu6Si,5.25,1.6393596310755
InvDesFlow-AL-DPO,Sr2MnH6_relaxed.cif,0.001969561,-0.0524719399389431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MnH6_relaxed.cif,-0.51580614,Sr2MnH6,3.3333333333333335,3.39934634239519
InvDesFlow-AL-DPO,Sm2AgPd_relaxed.cif,-0.00016380474,-6.168914343381592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2AgPd_relaxed.cif,-0.5096234,Sm2AgPd,8.0,0.0
InvDesFlow-AL-DPO,SrLaTl2_relaxed.cif,-0.0003239736,-6.234679477290166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLaTl2_relaxed.cif,-0.36147422,SrLaTl2,10.75,0.82915619758885
InvDesFlow-AL-DPO,SmEr7_relaxed.cif,-0.00078042597,-0.192574645382579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEr7_relaxed.cif,0.012937471,SmEr7,12.0,0.0
InvDesFlow-AL-DPO,RbNa(MnBr4)2_relaxed.cif,0.9990921,-0.5256778654352507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa(MnBr4)2_relaxed.cif,-1.4142946,RbNa(MnBr4)2,2.8333333333333335,3.210226714043037
InvDesFlow-AL-DPO,Sb2Ir_relaxed.cif,0.0037909076,-1.1194802286982037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb2Ir_relaxed.cif,-0.53791225,Sb2Ir,4.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,SnH3OF7_relaxed.cif,0.9998205,-0.8046693714616331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnH3OF7_relaxed.cif,-1.9506876,SnH3OF7,1.6666666666666667,1.3743685418725533
InvDesFlow-AL-DPO,Sr2CeAg3_relaxed.cif,-0.0013602898,-8.665201476321853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CeAg3_relaxed.cif,-0.20799333,Sr2CeAg3,8.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,SmCo(H3Rh)4_relaxed.cif,-0.0016639903,-0.0272616496273937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCo(H3Rh)4_relaxed.cif,-0.30380356,SmCo(H3Rh)4,3.388888888888889,1.3391078659104387
InvDesFlow-AL-DPO,Sr5Rh3_relaxed.cif,-0.0013919175,-0.5758592056823857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Rh3_relaxed.cif,-0.22683804,Sr5Rh3,4.5,1.224744871391589
InvDesFlow-AL-DPO,Sm2MgPd2_relaxed.cif,-0.00077017397,-2.9192638465643163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MgPd2_relaxed.cif,-0.7109227,Sm2MgPd2,5.2,0.7483314773547882
InvDesFlow-AL-DPO,SrLi2HoErHO6_relaxed.cif,0.9988071,-3.6503786614506986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2HoErHO6_relaxed.cif,-2.8427074,SrLi2HoErHO6,3.25,2.277608394786075
InvDesFlow-AL-DPO,SmEr11_relaxed.cif,-0.0009005591,-5.547832317726184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEr11_relaxed.cif,0.025088057,SmEr11,8.0,3.24037034920393
InvDesFlow-AL-DPO,Sm2TlGa_relaxed.cif,-0.00026208535,-0.0928295910913647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2TlGa_relaxed.cif,-0.44873115,Sm2TlGa,4.75,2.277608394786075
InvDesFlow-AL-DPO,SmErGa2_relaxed.cif,-0.0007693097,-4.973116101852468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErGa2_relaxed.cif,-0.6031765,SmErGa2,8.0,0.0
InvDesFlow-AL-DPO,Sc3AlPd4_relaxed.cif,0.00023976341,-1.2442351532346816e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3AlPd4_relaxed.cif,-0.90929496,Sc3AlPd4,8.0,0.0
InvDesFlow-AL-DPO,SmGa2Ir3_relaxed.cif,-0.00036991388,-0.248762472597583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa2Ir3_relaxed.cif,-0.66976106,SmGa2Ir3,7.0,5.0
InvDesFlow-AL-DPO,ScZnRu2_relaxed.cif,-0.00207733,-0.5546446386033896,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScZnRu2_relaxed.cif,-0.33294028,ScZnRu2,9.0,0.7071067811865476
InvDesFlow-AL-DPO,RbSrAg2HgF7_relaxed.cif,1.0001242,-0.6830795492844692,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSrAg2HgF7_relaxed.cif,-2.3688436,RbSrAg2HgF7,3.0,1.4142135623730951
InvDesFlow-AL-DPO,RuRh3_relaxed.cif,-0.0010427721,-7.77196013705478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RuRh3_relaxed.cif,0.007323265,RuRh3,12.0,0.0
InvDesFlow-AL-DPO,SmMg5Au2_relaxed.cif,-0.0007959604,-6.639344091771166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMg5Au2_relaxed.cif,-0.45513976,SmMg5Au2,6.0,1.8027756377319946
InvDesFlow-AL-DPO,Sc5Zn4Pd_relaxed.cif,-0.0016093701,-7.207124868800535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5Zn4Pd_relaxed.cif,-0.47567764,Sc5Zn4Pd,8.0,0.0
InvDesFlow-AL-DPO,Sc12Si4C3N_relaxed.cif,-0.001074709,-1.9856634686979425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc12Si4C3N_relaxed.cif,-0.7645112,Sc12Si4C3N,4.8,3.919183588453085
InvDesFlow-AL-DPO,ScBePt_relaxed.cif,-0.0020695627,-1.165706133501737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScBePt_relaxed.cif,-0.8799584,ScBePt,6.333333333333333,3.299831645537222
InvDesFlow-AL-DPO,ScSi2Ir5_relaxed.cif,-0.00020612404,-6.131613940921348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSi2Ir5_relaxed.cif,-0.7364416,ScSi2Ir5,3.0,3.5
InvDesFlow-AL-DPO,Sn2S2I_relaxed.cif,1.0007533,-0.2533446381656126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2S2I_relaxed.cif,-0.71476424,Sn2S2I,3.0,0.6324555320336759
InvDesFlow-AL-DPO,SbAu3_relaxed.cif,0.00012085214,-7.307443557710455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbAu3_relaxed.cif,0.03429611,SbAu3,10.0,0.0
InvDesFlow-AL-DPO,Sm3Sc2Cd5_relaxed.cif,-0.0014915951,-6.447989971332858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Sc2Cd5_relaxed.cif,-0.30817074,Sm3Sc2Cd5,8.4,0.4898979485566356
InvDesFlow-AL-DPO,ReOsRu2_relaxed.cif,-0.0027974322,-4.831852905498816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReOsRu2_relaxed.cif,-0.07294664,ReOsRu2,12.0,0.0
InvDesFlow-AL-DPO,Sm2Ho4MgAl_relaxed.cif,-0.00038182735,-7.907835195865728e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ho4MgAl_relaxed.cif,-0.08317203,Sm2Ho4MgAl,12.0,0.0
InvDesFlow-AL-DPO,SrLiCl4_relaxed.cif,0.99981165,-2.92157404322876,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiCl4_relaxed.cif,-2.2486727,SrLiCl4,3.3333333333333335,2.0548046676563256
InvDesFlow-AL-DPO,ScNi4Pt5_relaxed.cif,-0.0004025586,-5.1734629063957854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNi4Pt5_relaxed.cif,-0.421794,ScNi4Pt5,12.0,0.0
InvDesFlow-AL-DPO,ScZn2In_relaxed.cif,-0.0012464523,-1.639015411478448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScZn2In_relaxed.cif,-0.3101544,ScZn2In,12.0,0.0
InvDesFlow-AL-DPO,Si(AgPb)2_relaxed.cif,0.0005908683,-0.0585364684369926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si(AgPb)2_relaxed.cif,0.09327063,Si(AgPb)2,4.8,2.7856776554368237
InvDesFlow-AL-DPO,Si2SnRu2_relaxed.cif,-0.0012391396,-9.900763142887981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si2SnRu2_relaxed.cif,-0.41995504,Si2SnRu2,6.8,0.9797958971132713
InvDesFlow-AL-DPO,SmY2Er4In_relaxed.cif,-0.000513576,-0.6439335959992016,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmY2Er4In_relaxed.cif,-0.10220016,SmY2Er4In,10.625,1.5761900266148114
InvDesFlow-AL-DPO,ReNiRuW_relaxed.cif,-0.0011288151,-0.2879448227322967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReNiRuW_relaxed.cif,-0.12412295,ReNiRuW,11.0,1.0
InvDesFlow-AL-DPO,SiAs3_relaxed.cif,0.99462044,-1.0901397609478454,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiAs3_relaxed.cif,0.018965364,SiAs3,3.5,0.5
InvDesFlow-AL-DPO,SrSbBr4_relaxed.cif,1.0004119,-1.2354235876719406,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrSbBr4_relaxed.cif,-1.6903299,SrSbBr4,2.8333333333333335,0.8975274678557507
InvDesFlow-AL-DPO,RbScO2_relaxed.cif,1.0002089,-1.755008771538657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbScO2_relaxed.cif,-2.9794474,RbScO2,4.5,1.5
InvDesFlow-AL-DPO,Sr2Zn6IrPt_relaxed.cif,-0.00046714395,-0.827007879374662,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Zn6IrPt_relaxed.cif,-0.45339468,Sr2Zn6IrPt,5.0,4.2895221179054435
InvDesFlow-AL-DPO,Sr2Sn5F13_relaxed.cif,1.0000764,-0.1826575337163531,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Sn5F13_relaxed.cif,-2.98769,Sr2Sn5F13,2.3,1.5524174696260025
InvDesFlow-AL-DPO,SrH7Rh2_relaxed.cif,-0.0018259436,-0.9826871791638568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrH7Rh2_relaxed.cif,-0.4187055,SrH7Rh2,3.6,2.4576411454889016
InvDesFlow-AL-DPO,ScAlPtRh_relaxed.cif,-0.000196293,-1.017002593396748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAlPtRh_relaxed.cif,-1.1169242,ScAlPtRh,12.0,0.0
InvDesFlow-AL-DPO,ScHgRhPb_relaxed.cif,-0.0009915791,-0.8136958482185095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHgRhPb_relaxed.cif,-0.3679297,ScHgRhPb,7.0,5.0
InvDesFlow-AL-DPO,Sm3OF7_relaxed.cif,1.0001687,-0.2026784398847285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3OF7_relaxed.cif,-4.3363323,Sm3OF7,3.272727272727273,1.3545149477955762
InvDesFlow-AL-DPO,Sr2ZnRhN_relaxed.cif,-0.0015645064,-1.266086626509475e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2ZnRhN_relaxed.cif,-0.5850471,Sr2ZnRhN,3.2,2.4000000000000004
InvDesFlow-AL-DPO,Sn2Bi_relaxed.cif,0.0013149492,-0.123370654610136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2Bi_relaxed.cif,-0.014967948,Sn2Bi,7.333333333333333,0.9428090415820634
InvDesFlow-AL-DPO,Sr2La2Rh_relaxed.cif,-0.0010180585,-7.586250580882632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2La2Rh_relaxed.cif,-0.37964487,Sr2La2Rh,4.8,3.919183588453085
InvDesFlow-AL-DPO,SnBRh3_relaxed.cif,-0.0003453642,-2.306638488645494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnBRh3_relaxed.cif,-0.42454278,SnBRh3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sm8CS3I4_relaxed.cif,-0.0015927441,-1.7415386529006397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8CS3I4_relaxed.cif,-1.5500212,Sm8CS3I4,4.5,1.5
InvDesFlow-AL-DPO,SmDy(TeO4)2_relaxed.cif,0.99946845,-1.2871555633864171,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy(TeO4)2_relaxed.cif,-2.578581,SmDy(TeO4)2,2.4166666666666665,2.1778557242286634
InvDesFlow-AL-DPO,SrLiInPt2_relaxed.cif,-0.0016768835,-6.493467061079105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiInPt2_relaxed.cif,-0.7581887,SrLiInPt2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Sc2(SiRh)3_relaxed.cif,-2.8450042e-05,-0.0705983674323232,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2(SiRh)3_relaxed.cif,-1.0568374,Sc2(SiRh)3,5.4375,2.235194342780958
InvDesFlow-AL-DPO,SmMoN2_relaxed.cif,0.00040982664,-1.2394307887144662,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMoN2_relaxed.cif,-1.0901148,SmMoN2,4.5,1.5
InvDesFlow-AL-DPO,SrCaPBr_relaxed.cif,0.99966145,-0.8167493354757271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaPBr_relaxed.cif,-1.6629856,SrCaPBr,4.5,1.5
InvDesFlow-AL-DPO,Sr2TlInGa6Cu_relaxed.cif,-0.0008737892,-0.0250305465570895,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TlInGa6Cu_relaxed.cif,-0.3305849,Sr2TlInGa6Cu,4.0,1.954016841836789
InvDesFlow-AL-DPO,Sc2ZnGa_relaxed.cif,-0.0016619265,-6.463489021540095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2ZnGa_relaxed.cif,-0.5056186,Sc2ZnGa,8.0,0.0
InvDesFlow-AL-DPO,Sm8Si3CBr4_relaxed.cif,0.00025518239,-8.862755270007128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8Si3CBr4_relaxed.cif,-1.1836209,Sm8Si3CBr4,4.5,1.5
InvDesFlow-AL-DPO,RbSiH4_relaxed.cif,0.9984211,-2.679186162865432,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSiH4_relaxed.cif,-0.23227587,RbSiH4,2.0,1.4142135623730951
InvDesFlow-AL-DPO,Sr(ZnGe)2_relaxed.cif,-0.00046098977,-0.0898141546613761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(ZnGe)2_relaxed.cif,-0.3622055,Sr(ZnGe)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sr2Cu2NiAs4_relaxed.cif,-0.001874879,-4.945752555029453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cu2NiAs4_relaxed.cif,-0.61418235,Sr2Cu2NiAs4,4.666666666666667,1.632993161855452
InvDesFlow-AL-DPO,Sr2Li2Al3_relaxed.cif,-0.0019958317,-1.5610534169596489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Li2Al3_relaxed.cif,-0.20393327,Sr2Li2Al3,5.428571428571429,0.4948716593053935
InvDesFlow-AL-DPO,Sm5HoEr6_relaxed.cif,-0.00059751794,-0.372138450754608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5HoEr6_relaxed.cif,0.016446158,Sm5HoEr6,12.0,0.0
InvDesFlow-AL-DPO,Sr2CdAg4Hg2H_relaxed.cif,-0.0010270178,-0.7919800636868145,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CdAg4Hg2H_relaxed.cif,-0.25824374,Sr2CdAg4Hg2H,2.2,1.6613247725836149
InvDesFlow-AL-DPO,SmInGaAg_relaxed.cif,-0.0003484562,-0.6100308991173988,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmInGaAg_relaxed.cif,-0.42220804,SmInGaAg,12.0,0.0
InvDesFlow-AL-DPO,Sr2LaSmSe4_relaxed.cif,0.65062666,-5.7232767645512886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LaSmSe4_relaxed.cif,-2.130026,Sr2LaSmSe4,6.0,0.0
InvDesFlow-AL-DPO,ScHO2_relaxed.cif,0.9999286,-0.085960236818553,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHO2_relaxed.cif,-2.9779043,ScHO2,2.25,2.165063509461097
InvDesFlow-AL-DPO,Sn3Se7_relaxed.cif,1.000888,-0.6314229619516321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3Se7_relaxed.cif,-0.4031201,Sn3Se7,2.5,1.3228756555322954
InvDesFlow-AL-DPO,Sr3Ge(PAu)2_relaxed.cif,0.0018743426,-0.0373407419470894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Ge(PAu)2_relaxed.cif,-0.8457695,Sr3Ge(PAu)2,3.0,2.3979157616563596
InvDesFlow-AL-DPO,SmTmCuSn_relaxed.cif,0.0006492473,-0.0438094841571743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmCuSn_relaxed.cif,-0.5158672,SmTmCuSn,4.0,2.1213203435596424
InvDesFlow-AL-DPO,Sr2CaCd2(InHg)2_relaxed.cif,-0.0016994774,-5.6738183078763844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaCd2(InHg)2_relaxed.cif,-0.43740973,Sr2CaCd2(InHg)2,5.888888888888889,4.094561282819617
InvDesFlow-AL-DPO,SrAgSn_relaxed.cif,-0.0005619526,-1.467328990039909,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAgSn_relaxed.cif,-0.52873516,SrAgSn,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sr4H8O3_relaxed.cif,0.9995446,-0.72580906848995,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4H8O3_relaxed.cif,-1.4402366,Sr4H8O3,3.3333333333333335,3.0037014202850156
InvDesFlow-AL-DPO,Sc2CuHg_relaxed.cif,-0.0008686222,-4.731200276079295e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CuHg_relaxed.cif,-0.34901243,Sc2CuHg,9.0,1.7320508075688772
InvDesFlow-AL-DPO,Sr2Cd5Ga3_relaxed.cif,-0.0021407977,-0.0073543763517717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cd5Ga3_relaxed.cif,-0.32860368,Sr2Cd5Ga3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sr2AgAu_relaxed.cif,-0.0011067949,-6.101468941422004e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AgAu_relaxed.cif,-0.5115272,Sr2AgAu,8.0,0.0
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InvDesFlow-AL-DPO,RbLiTe_relaxed.cif,-0.0016829558,-0.3280042735265814,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiTe_relaxed.cif,-1.088793,RbLiTe,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,ReNi6Rh_relaxed.cif,-0.00038235635,-6.331953171670427e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReNi6Rh_relaxed.cif,-0.10377713,ReNi6Rh,12.0,0.0
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InvDesFlow-AL-DPO,SmDyCdAg_relaxed.cif,-0.00037964433,-6.743566813898865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyCdAg_relaxed.cif,-0.31043795,SmDyCdAg,8.0,0.0
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InvDesFlow-AL-DPO,Sc2ZnSi2_relaxed.cif,-0.0016316362,-1.3529837593171584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2ZnSi2_relaxed.cif,-0.66644835,Sc2ZnSi2,5.4,2.65329983228432
InvDesFlow-AL-DPO,SmMg2(GaCu)2_relaxed.cif,-0.0011468865,-1.121833831988276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMg2(GaCu)2_relaxed.cif,-0.35227507,SmMg2(GaCu)2,6.571428571428571,4.304719763805532
InvDesFlow-AL-DPO,Sn2Pd3Pt_relaxed.cif,0.0002931133,-0.8766486115580254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2Pd3Pt_relaxed.cif,-0.48451784,Sn2Pd3Pt,8.666666666666666,1.247219128924647
InvDesFlow-AL-DPO,SrCrH6O7_relaxed.cif,0.9984211,-0.7858658373898705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCrH6O7_relaxed.cif,-1.7586725,SrCrH6O7,1.6666666666666667,1.2995725793078616
InvDesFlow-AL-DPO,Sm3DyY3Te8_relaxed.cif,0.012829952,-5.824767242339049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3DyY3Te8_relaxed.cif,-1.6005322,Sm3DyY3Te8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,SnH2F6_relaxed.cif,1.0026659,-1.0730180977998418,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnH2F6_relaxed.cif,-2.3383343,SnH2F6,1.5,1.2133516482134197
InvDesFlow-AL-DPO,Sm5In4_relaxed.cif,0.00024000555,-0.3037392606128354,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5In4_relaxed.cif,-0.4132094,Sm5In4,7.777777777777778,1.872477727372524
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InvDesFlow-AL-DPO,Sm(SnRu)2_relaxed.cif,0.00021556765,-4.184698663741293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(SnRu)2_relaxed.cif,-0.38213807,Sm(SnRu)2,5.2,5.5641710972974225
InvDesFlow-AL-DPO,SmAgTe2_relaxed.cif,-0.00020842627,-0.9098868858886464,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAgTe2_relaxed.cif,-0.8785372,SmAgTe2,6.0,0.0
InvDesFlow-AL-DPO,SiNi2Mo_relaxed.cif,-0.0004833229,-2.944186099555516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiNi2Mo_relaxed.cif,-0.36811525,SiNi2Mo,12.0,0.0
InvDesFlow-AL-DPO,ScCd2Ag_relaxed.cif,-0.0014727078,-0.2094259621405187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCd2Ag_relaxed.cif,-0.21410811,ScCd2Ag,8.0,0.0
InvDesFlow-AL-DPO,SmHoS2_relaxed.cif,-0.0016402975,8.943200126879478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoS2_relaxed.cif,-2.2460744,SmHoS2,6.0,0.0
InvDesFlow-AL-DPO,SrCdSO4_relaxed.cif,1.0007259,-2.2793532444299283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCdSO4_relaxed.cif,-2.2863588,SrCdSO4,2.2857142857142856,1.4846149779161804
InvDesFlow-AL-DPO,SrLiTaN3_relaxed.cif,1.0001875,-0.329343473349307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiTaN3_relaxed.cif,-1.2802399,SrLiTaN3,3.3333333333333335,1.1055415967851334
InvDesFlow-AL-DPO,Sc7HAu2_relaxed.cif,-0.0016721077,-0.1180620987491104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc7HAu2_relaxed.cif,-0.48181042,Sc7HAu2,3.0,2.5298221281347035
InvDesFlow-AL-DPO,Sm3HgI7_relaxed.cif,0.99946237,-0.1500337261318772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3HgI7_relaxed.cif,-1.4103378,Sm3HgI7,3.8181818181818183,1.9917183909278768
InvDesFlow-AL-DPO,Si3S6I5_relaxed.cif,0.99944496,-0.4382007478523907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si3S6I5_relaxed.cif,-0.71341133,Si3S6I5,1.9285714285714286,0.8835226340609272
InvDesFlow-AL-DPO,SrCd5Rh4_relaxed.cif,-0.0022538826,2.9032241432336428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd5Rh4_relaxed.cif,-0.19996014,SrCd5Rh4,8.8,2.181742422927143
InvDesFlow-AL-DPO,SmYAg2_relaxed.cif,-0.0002569221,-7.129053224003145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYAg2_relaxed.cif,-0.3064897,SmYAg2,8.0,0.0
InvDesFlow-AL-DPO,SrLi2(MgGe)2_relaxed.cif,-0.0007662326,-9.199235903280164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2(MgGe)2_relaxed.cif,-0.39642394,SrLi2(MgGe)2,7.714285714285714,3.4522988495984492
InvDesFlow-AL-DPO,Sc5Pb2O_relaxed.cif,-0.0018904954,-0.601963342074672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5Pb2O_relaxed.cif,-1.1518333,Sc5Pb2O,4.25,2.817356917396161
InvDesFlow-AL-DPO,SmGa2Sn_relaxed.cif,1.36606395e-05,-3.645829184844656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa2Sn_relaxed.cif,-0.5253818,SmGa2Sn,12.0,0.0
InvDesFlow-AL-DPO,Sm4CoGeBr2_relaxed.cif,0.00031146407,-1.0148006565516157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4CoGeBr2_relaxed.cif,-1.1232305,Sm4CoGeBr2,4.5,1.5
InvDesFlow-AL-DPO,ScSnPdPt_relaxed.cif,0.00020315126,-4.075832767818121e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSnPdPt_relaxed.cif,-0.9001212,ScSnPdPt,8.0,0.0
InvDesFlow-AL-DPO,Sr3SmTe4_relaxed.cif,0.9987248,-8.024280623136016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3SmTe4_relaxed.cif,-1.7635187,Sr3SmTe4,6.0,0.0
InvDesFlow-AL-DPO,SiAu2_relaxed.cif,0.0018378012,-9.437244389799217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiAu2_relaxed.cif,-0.025480077,SiAu2,5.333333333333333,1.8856180831641267
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InvDesFlow-AL-DPO,Sc2Pt_relaxed.cif,7.2695315e-05,-0.8826906318935137,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Pt_relaxed.cif,-0.9249252,Sc2Pt,4.666666666666667,1.8856180831641267
InvDesFlow-AL-DPO,Sr2Ga3HgPdPt3_relaxed.cif,-0.0006805882,-0.0674309555776196,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ga3HgPdPt3_relaxed.cif,-0.7544005,Sr2Ga3HgPdPt3,6.0,5.176871642217914
InvDesFlow-AL-DPO,Sr2LiHg6_relaxed.cif,-0.0022576265,-0.0666541320676738,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiHg6_relaxed.cif,-0.39569622,Sr2LiHg6,3.5555555555555554,3.7745083892140068
InvDesFlow-AL-DPO,RbMg(In2Au)2_relaxed.cif,-0.00018770248,-0.5793478490869528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMg(In2Au)2_relaxed.cif,-0.28406447,RbMg(In2Au)2,4.75,2.0463381929681126
InvDesFlow-AL-DPO,SmDyEr_relaxed.cif,-0.00060768425,-0.302784146249074,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyEr_relaxed.cif,0.019562513,SmDyEr,12.0,0.0
InvDesFlow-AL-DPO,ScNbRuRh_relaxed.cif,0.00079606846,-8.99405019941837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNbRuRh_relaxed.cif,-0.60769594,ScNbRuRh,8.0,0.0
InvDesFlow-AL-DPO,RbPbSe2_relaxed.cif,0.99794436,-9.173003722002101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPbSe2_relaxed.cif,-1.0096507,RbPbSe2,4.5,1.5
InvDesFlow-AL-DPO,Sr2LiCaPb_relaxed.cif,-0.0015781783,-0.028226520219924,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiCaPb_relaxed.cif,-0.34203747,Sr2LiCaPb,3.2,1.1661903789690602
InvDesFlow-AL-DPO,SmH2O3_relaxed.cif,0.99937415,-5.677817786023027,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmH2O3_relaxed.cif,-2.180971,SmH2O3,2.1666666666666665,2.608745973749755
InvDesFlow-AL-DPO,SmTiPd2_relaxed.cif,-0.00035193935,-8.161389007232764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTiPd2_relaxed.cif,-0.6888703,SmTiPd2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Sr3Ag2F7_relaxed.cif,1.000247,-1.9436684241094195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Ag2F7_relaxed.cif,-3.259793,Sr3Ag2F7,5.583333333333333,1.1873172373979173
InvDesFlow-AL-DPO,Sm3Zn_relaxed.cif,-0.00068695843,-4.895630852403866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Zn_relaxed.cif,-0.12187822,Sm3Zn,7.0,3.3166247903554
InvDesFlow-AL-DPO,RbZr2ZnCl11_relaxed.cif,1.0000175,-0.4010237488493698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZr2ZnCl11_relaxed.cif,-2.155844,RbZr2ZnCl11,2.1333333333333333,1.4544949486180951
InvDesFlow-AL-DPO,SrInBi_relaxed.cif,0.0010111146,-0.23992418499336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrInBi_relaxed.cif,-0.57066715,SrInBi,10.0,1.4142135623730951
InvDesFlow-AL-DPO,Sm2CuIr_relaxed.cif,-0.0005899444,-8.185336384910662e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2CuIr_relaxed.cif,-0.48348072,Sm2CuIr,8.0,0.0
InvDesFlow-AL-DPO,ScZn2Pd_relaxed.cif,-0.0007625446,-1.2020921094374114e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScZn2Pd_relaxed.cif,-0.5587609,ScZn2Pd,8.0,0.0
InvDesFlow-AL-DPO,ScAlTl2Se5_relaxed.cif,1.0017967,-0.190763006533198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAlTl2Se5_relaxed.cif,-1.1084462,ScAlTl2Se5,2.888888888888889,1.523478800089121
InvDesFlow-AL-DPO,Sc2AsCl2_relaxed.cif,0.99903345,-1.211497524533786e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2AsCl2_relaxed.cif,-2.0337892,Sc2AsCl2,4.8,1.469693845669907
InvDesFlow-AL-DPO,Sr2ZnInTe5_relaxed.cif,0.9995452,-0.3066602957488297,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2ZnInTe5_relaxed.cif,-1.0490048,Sr2ZnInTe5,3.2222222222222223,2.1227747971714224
InvDesFlow-AL-DPO,SmGa5_relaxed.cif,-0.00026354566,-0.4235921244506029,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa5_relaxed.cif,-0.39190727,SmGa5,6.333333333333333,1.1055415967851332
InvDesFlow-AL-DPO,SrCe2Te5_relaxed.cif,0.99857056,-3.3871912199151785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCe2Te5_relaxed.cif,-1.5874381,SrCe2Te5,5.25,2.7271780286589284
InvDesFlow-AL-DPO,RbZnSn2HgH2Br9_relaxed.cif,0.9994184,-0.1861795038414452,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZnSn2HgH2Br9_relaxed.cif,-1.080244,RbZnSn2HgH2Br9,1.6875,1.4017288432503627
InvDesFlow-AL-DPO,ScAlCuPd_relaxed.cif,0.00040892512,-9.426195199986245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAlCuPd_relaxed.cif,-0.7016046,ScAlCuPd,8.0,0.0
InvDesFlow-AL-DPO,SrLi2VH8_relaxed.cif,0.9973414,-2.600631045776173,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2VH8_relaxed.cif,-0.4856554,SrLi2VH8,3.25,2.0052015692526606
InvDesFlow-AL-DPO,ScInPdPt_relaxed.cif,-0.00011224672,-1.1192429312028152,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInPdPt_relaxed.cif,-0.87222874,ScInPdPt,8.0,1.0
InvDesFlow-AL-DPO,SmNiRu_relaxed.cif,-0.00029922277,-8.92209882706754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmNiRu_relaxed.cif,-0.26380974,SmNiRu,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sm(MgPt)2_relaxed.cif,-0.001479201,-1.3603515273711841e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(MgPt)2_relaxed.cif,-0.86392903,Sm(MgPt)2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Sr2LaPbN_relaxed.cif,-0.0011780858,-3.80184160654346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LaPbN_relaxed.cif,-0.82932127,Sr2LaPbN,4.8,3.919183588453085
InvDesFlow-AL-DPO,SnS2_relaxed.cif,0.9998944,-0.4288600450524492,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnS2_relaxed.cif,-0.69358885,SnS2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sc8Ir2Pt_relaxed.cif,4.037842e-05,-6.113870351913787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc8Ir2Pt_relaxed.cif,-0.7316699,Sc8Ir2Pt,5.090909090909091,2.874797872880345
InvDesFlow-AL-DPO,Sm3PtBr2_relaxed.cif,-0.0006963387,-7.512023176947778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3PtBr2_relaxed.cif,-1.3867172,Sm3PtBr2,4.166666666666667,1.3437096247164249
InvDesFlow-AL-DPO,ScCoCuGe_relaxed.cif,-0.00035057217,-1.2688334128028491,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCoCuGe_relaxed.cif,-0.41444206,ScCoCuGe,12.0,0.0
InvDesFlow-AL-DPO,Sr2CdP2O7_relaxed.cif,1.000231,-1.02810420364502,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CdP2O7_relaxed.cif,-2.9159422,Sr2CdP2O7,1.8333333333333333,1.1426091000668408
InvDesFlow-AL-DPO,SrCoReP2_relaxed.cif,-0.001111038,-0.3089699812212009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCoReP2_relaxed.cif,-0.6903267,SrCoReP2,6.4,4.800000000000001
InvDesFlow-AL-DPO,RbNb2Se7_relaxed.cif,0.9998869,-0.0412917124195381,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNb2Se7_relaxed.cif,-0.93754447,RbNb2Se7,3.2,2.4413111231467406
InvDesFlow-AL-DPO,Sm2PdI_relaxed.cif,-0.00013543665,-1.254233725576256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2PdI_relaxed.cif,-1.0293559,Sm2PdI,7.0,3.3166247903554
InvDesFlow-AL-DPO,SrHg3Au_relaxed.cif,-0.000463143,-0.0255646488718758,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHg3Au_relaxed.cif,-0.38409036,SrHg3Au,5.3,2.0024984394500787
InvDesFlow-AL-DPO,SmIn2Pb_relaxed.cif,0.0007478893,-5.6006885675740624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmIn2Pb_relaxed.cif,-0.39062226,SmIn2Pb,12.0,0.0
InvDesFlow-AL-DPO,ReMo4Rh5_relaxed.cif,-0.0017675497,-4.9410857621817874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReMo4Rh5_relaxed.cif,-0.21941903,ReMo4Rh5,12.0,0.0
InvDesFlow-AL-DPO,SbPt_relaxed.cif,-0.0020002872,-7.433388232639777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SbPt_relaxed.cif,-0.45463762,SbPt,7.0,1.0
InvDesFlow-AL-DPO,Sn6Bi_relaxed.cif,0.0006794855,-3.6812156351896856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn6Bi_relaxed.cif,-0.017980367,Sn6Bi,6.0,0.0
InvDesFlow-AL-DPO,SrLuPd2_relaxed.cif,-0.00016418844,-0.2085911974243719,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLuPd2_relaxed.cif,-0.84752953,SrLuPd2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Sr4Pr4Te7As_relaxed.cif,0.99946725,2.3284727069968613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Pr4Te7As_relaxed.cif,-1.701639,Sr4Pr4Te7As,5.8125,0.3903123748998999
InvDesFlow-AL-DPO,Sm6Sb2Rh_relaxed.cif,5.1297247e-06,-6.709765136656122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6Sb2Rh_relaxed.cif,-0.78784263,Sm6Sb2Rh,5.0,2.581988897471611
InvDesFlow-AL-DPO,Sc2CoH4_relaxed.cif,-0.0010975711,-4.290134774592565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2CoH4_relaxed.cif,-0.6781188,Sc2CoH4,3.4285714285714284,3.063944369932459
InvDesFlow-AL-DPO,Sr2Al4HgAu3_relaxed.cif,0.00032258034,-0.0207827525923149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Al4HgAu3_relaxed.cif,-0.5807836,Sr2Al4HgAu3,6.8,4.621688003316537
InvDesFlow-AL-DPO,RbTl2Pd_relaxed.cif,-0.0016784817,-6.920878785422807e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl2Pd_relaxed.cif,-0.19548488,RbTl2Pd,4.75,1.7853571071357126
InvDesFlow-AL-DPO,RbMg2CdGa_relaxed.cif,-0.0011196695,-1.593186150622162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMg2CdGa_relaxed.cif,-0.12635873,RbMg2CdGa,6.8,5.6
InvDesFlow-AL-DPO,Sr3ZnTe2O9_relaxed.cif,0.9989625,-1.2292745581950837,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3ZnTe2O9_relaxed.cif,-2.3829916,Sr3ZnTe2O9,2.933333333333333,1.9821424996424677
InvDesFlow-AL-DPO,Sr2LiMoO6_relaxed.cif,0.35630366,-0.4918033287359322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiMoO6_relaxed.cif,-2.6821644,Sr2LiMoO6,3.2,2.3151673805580453
InvDesFlow-AL-DPO,Sm(AlPt)2_relaxed.cif,-0.00038362667,-1.3839887978793006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(AlPt)2_relaxed.cif,-1.1001064,Sm(AlPt)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,SrAsWN3_relaxed.cif,1.000026,-0.0881257756701451,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAsWN3_relaxed.cif,-0.7095454,SrAsWN3,3.0,1.4142135623730951
InvDesFlow-AL-DPO,RbMo2RhO8_relaxed.cif,0.99888647,-0.5381980436235584,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMo2RhO8_relaxed.cif,-1.8886299,RbMo2RhO8,2.3333333333333335,1.9720265943665387
InvDesFlow-AL-DPO,Sc3V2Cr3C4_relaxed.cif,-0.0017812587,-0.0974340888067359,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3V2Cr3C4_relaxed.cif,-0.36175522,Sc3V2Cr3C4,3.4166666666666665,1.6562172428626494
InvDesFlow-AL-DPO,RbSr2ZrBr8_relaxed.cif,0.9990121,-9.852599796347846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSr2ZrBr8_relaxed.cif,-1.8311392,RbSr2ZrBr8,3.0,2.23606797749979
InvDesFlow-AL-DPO,SBr9_relaxed.cif,0.9979172,-0.1441470962381155,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SBr9_relaxed.cif,-0.45891258,SBr9,1.5,0.5
InvDesFlow-AL-DPO,SrLiMgPt2_relaxed.cif,-0.001875665,-5.238240494886674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiMgPt2_relaxed.cif,-0.7495868,SrLiMgPt2,5.2,1.469693845669907
InvDesFlow-AL-DPO,RbNa2EuSn2_relaxed.cif,4.7702342e-05,-0.5676146578148982,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa2EuSn2_relaxed.cif,-0.3918494,RbNa2EuSn2,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Sr2Pb_relaxed.cif,2.0623207e-05,-5.1739423341956025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Pb_relaxed.cif,-0.5282741,Sr2Pb,6.666666666666667,2.0548046676563256
InvDesFlow-AL-DPO,SmCrP2Ir_relaxed.cif,0.0004466772,-0.2499470446812907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCrP2Ir_relaxed.cif,-0.9192343,SmCrP2Ir,6.8,4.621688003316537
InvDesFlow-AL-DPO,SrCa3Se4_relaxed.cif,0.9995891,-9.232376252925329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa3Se4_relaxed.cif,-2.1270344,SrCa3Se4,6.0,0.0
InvDesFlow-AL-DPO,Sr3(Sn2Hg)2_relaxed.cif,0.055534743,-0.991778626644768,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3(Sn2Hg)2_relaxed.cif,-0.5431552,Sr3(Sn2Hg)2,5.111111111111111,2.8846122190549264
InvDesFlow-AL-DPO,Sr3CdSn2BiAu5_relaxed.cif,0.0010057241,-0.1589250966543874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3CdSn2BiAu5_relaxed.cif,-0.6109326,Sr3CdSn2BiAu5,4.166666666666667,1.51840559652405
InvDesFlow-AL-DPO,SrEr(TlGe)2_relaxed.cif,1.4141202e-05,-4.8754614495280643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEr(TlGe)2_relaxed.cif,-0.5185928,SrEr(TlGe)2,3.8333333333333335,2.6718699236468995
InvDesFlow-AL-DPO,Sn6As2Pt_relaxed.cif,0.0006683469,-4.933705461156583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn6As2Pt_relaxed.cif,-0.21285605,Sn6As2Pt,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sm2Si3Ni4Ru_relaxed.cif,-0.00023464859,-0.0766310636458209,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Si3Ni4Ru_relaxed.cif,-0.72105885,Sm2Si3Ni4Ru,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sn7Br11_relaxed.cif,1.0001035,-0.1598683028095747,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn7Br11_relaxed.cif,-0.7683952,Sn7Br11,2.2222222222222223,0.8534606386520676
InvDesFlow-AL-DPO,Sr2MgIn4Pb_relaxed.cif,-0.00080692396,-0.0187941765395369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgIn4Pb_relaxed.cif,-0.35972804,Sr2MgIn4Pb,9.5,1.9364916731037085
InvDesFlow-AL-DPO,Sm3Al3Sn2Rh_relaxed.cif,0.00043158978,-9.606443867636677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Al3Sn2Rh_relaxed.cif,-0.73010206,Sm3Al3Sn2Rh,6.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,Sr2Ca2Tl3In_relaxed.cif,-0.0024352819,-7.258945256496977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ca2Tl3In_relaxed.cif,-0.4155182,Sr2Ca2Tl3In,8.0,0.0
InvDesFlow-AL-DPO,SmDy2Mg3_relaxed.cif,-0.00036937743,-0.2753231478236908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy2Mg3_relaxed.cif,-0.06985493,SmDy2Mg3,8.0,0.0
InvDesFlow-AL-DPO,RbMg4(AgBr4)3_relaxed.cif,0.99845386,-0.0161446543631412,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMg4(AgBr4)3_relaxed.cif,-1.3064934,RbMg4(AgBr4)3,4.2,2.1354156504062622
InvDesFlow-AL-DPO,SmYGaGe_relaxed.cif,-0.00041782856,-0.0790438566045446,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYGaGe_relaxed.cif,-0.7842549,SmYGaGe,4.5,2.5
InvDesFlow-AL-DPO,Sn3Cl8_relaxed.cif,1.0015126,-0.4099026888675484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3Cl8_relaxed.cif,-1.377069,Sn3Cl8,1.4545454545454546,1.4373989364401722
InvDesFlow-AL-DPO,Sr2AsI_relaxed.cif,0.9990152,-1.0582187907379032e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AsI_relaxed.cif,-1.4807056,Sr2AsI,4.5,1.5
InvDesFlow-AL-DPO,Re(SiSn)2_relaxed.cif,0.00164406,-9.737731744525065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re(SiSn)2_relaxed.cif,-0.09573771,Re(SiSn)2,4.2,0.39999999999999997
InvDesFlow-AL-DPO,Sr2DyScTe4_relaxed.cif,1.0000726,-6.662072913609394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2DyScTe4_relaxed.cif,-1.6390139,Sr2DyScTe4,6.0,0.0
InvDesFlow-AL-DPO,Si5Pd7_relaxed.cif,0.00075246766,-0.400749371570135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si5Pd7_relaxed.cif,-0.5526117,Si5Pd7,5.0,2.1213203435596424
InvDesFlow-AL-DPO,SmAg2Pt_relaxed.cif,-2.880767e-05,-1.6612288748920223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAg2Pt_relaxed.cif,-0.553702,SmAg2Pt,12.0,0.0
InvDesFlow-AL-DPO,Sr2BiSb_relaxed.cif,-0.0007783808,-1.130956909946769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2BiSb_relaxed.cif,-0.9697273,Sr2BiSb,3.5,2.5
InvDesFlow-AL-DPO,SmTlO_relaxed.cif,-0.00017606467,-0.3550186000107065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTlO_relaxed.cif,-2.2363713,SmTlO,3.3333333333333335,0.9428090415820634
InvDesFlow-AL-DPO,SmTmInHg_relaxed.cif,-0.0013180226,-5.412232122296293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmInHg_relaxed.cif,-0.46611914,SmTmInHg,8.0,0.0
InvDesFlow-AL-DPO,SmMgPdRh_relaxed.cif,0.00038864464,-1.7633091656955933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMgPdRh_relaxed.cif,-0.6790707,SmMgPdRh,8.0,0.0
InvDesFlow-AL-DPO,SmTm2GeN_relaxed.cif,-0.0010688007,-1.1615156255660908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTm2GeN_relaxed.cif,-1.1427317,SmTm2GeN,4.8,3.919183588453085
InvDesFlow-AL-DPO,ScInPtAu_relaxed.cif,7.774681e-06,-0.5916816688328672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInPtAu_relaxed.cif,-0.7780813,ScInPtAu,8.0,0.0
InvDesFlow-AL-DPO,SmAgSb_relaxed.cif,0.0010683909,-0.6548468297469728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAgSb_relaxed.cif,-0.8156239,SmAgSb,6.0,4.242640687119285
InvDesFlow-AL-DPO,SrDyMg4_relaxed.cif,-0.0015695542,-1.2207901942964106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrDyMg4_relaxed.cif,-0.07087395,SrDyMg4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,SmIn2Pt_relaxed.cif,3.8437545e-05,-8.136872276953993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmIn2Pt_relaxed.cif,-0.75683486,SmIn2Pt,6.0,1.0
InvDesFlow-AL-DPO,ScNi2HPd_relaxed.cif,-0.00093105435,-3.4033145543635746,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNi2HPd_relaxed.cif,-0.49457633,ScNi2HPd,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr2BP2H3O10_relaxed.cif,0.99901795,-0.4719526601632299,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2BP2H3O10_relaxed.cif,-2.6103544,Sr2BP2H3O10,1.5,0.9574271077563381
InvDesFlow-AL-DPO,SmBPPt7_relaxed.cif,-0.002013594,-0.0651106603375922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmBPPt7_relaxed.cif,-0.6222524,SmBPPt7,3.0,2.32379000772445
InvDesFlow-AL-DPO,SnHg19_relaxed.cif,-0.0004285127,-0.2352963141263443,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHg19_relaxed.cif,0.14082292,SnHg19,7.45,1.16081867662439
InvDesFlow-AL-DPO,SmMg3Tl4_relaxed.cif,-0.0007408112,-9.484148693197757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMg3Tl4_relaxed.cif,-0.14010212,SmMg3Tl4,8.0,0.0
InvDesFlow-AL-DPO,SiHgPt3_relaxed.cif,-0.0004861951,-7.48016603969317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiHgPt3_relaxed.cif,-0.40788805,SiHgPt3,3.4,2.244994432064365
InvDesFlow-AL-DPO,Sm2TlHg_relaxed.cif,-0.002183687,-6.031553366532291e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2TlHg_relaxed.cif,-0.39203888,Sm2TlHg,8.0,0.0
InvDesFlow-AL-DPO,SeI3_relaxed.cif,0.99857664,-0.1019131484545413,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SeI3_relaxed.cif,-0.4091232,SeI3,1.5,0.8660254037844386
InvDesFlow-AL-DPO,RbSr2IO6_relaxed.cif,1.0002954,-0.0490286127752872,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSr2IO6_relaxed.cif,-2.1061137,RbSr2IO6,2.7,2.238302928559939
InvDesFlow-AL-DPO,Sm2Cd4InAg5Pb2_relaxed.cif,-0.00045188516,-5.80467192568068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Cd4InAg5Pb2_relaxed.cif,-0.2085425,Sm2Cd4InAg5Pb2,6.5,2.1630005613895316
InvDesFlow-AL-DPO,SmSiAu_relaxed.cif,0.00071117654,-0.0182218990669801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSiAu_relaxed.cif,-0.7924049,SmSiAu,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sm15Al2Hg_relaxed.cif,-0.00057757646,-0.04682408699242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm15Al2Hg_relaxed.cif,-0.075102344,Sm15Al2Hg,4.5,2.1921577396609844
InvDesFlow-AL-DPO,Sn2BiTe3_relaxed.cif,0.8803574,-0.2528870232195549,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2BiTe3_relaxed.cif,-0.3538391,Sn2BiTe3,3.0,0.0
InvDesFlow-AL-DPO,RbYSe2_relaxed.cif,0.9988456,-0.5049382142054676,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbYSe2_relaxed.cif,-1.8732185,RbYSe2,3.5,1.3844373104863459
InvDesFlow-AL-DPO,ScSnAu2_relaxed.cif,6.80238e-06,-0.8846623660984918,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSnAu2_relaxed.cif,-0.60447675,ScSnAu2,12.0,0.0
InvDesFlow-AL-DPO,Sr3SbP_relaxed.cif,0.18820632,-7.504418991948402e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3SbP_relaxed.cif,-1.1059875,Sr3SbP,3.6,1.9595917942265424
InvDesFlow-AL-DPO,Sr2Hg7_relaxed.cif,-0.0018179193,-0.3667551284737285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Hg7_relaxed.cif,-0.34626764,Sr2Hg7,6.666666666666667,2.8674417556808756
InvDesFlow-AL-DPO,SrPdAu2_relaxed.cif,0.00049544126,-1.411853581825715,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPdAu2_relaxed.cif,-0.560328,SrPdAu2,12.0,0.0
InvDesFlow-AL-DPO,Sb2H3S7_relaxed.cif,0.99913657,-0.773329063843699,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb2H3S7_relaxed.cif,-0.44139558,Sb2H3S7,1.75,1.2332207155790618
InvDesFlow-AL-DPO,SmGdP2_relaxed.cif,-0.0011928305,-4.9690189359442806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGdP2_relaxed.cif,-1.5750864,SmGdP2,6.0,0.0
InvDesFlow-AL-DPO,ScAl7_relaxed.cif,0.0005138144,-1.323091986254084e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAl7_relaxed.cif,-0.24066275,ScAl7,12.0,0.0
InvDesFlow-AL-DPO,SmCdAu2_relaxed.cif,-0.00019201636,-1.292330511833521,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCdAu2_relaxed.cif,-0.61248684,SmCdAu2,8.0,0.0
InvDesFlow-AL-DPO,ReRh2_relaxed.cif,-0.0022095405,-6.632866862069019e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReRh2_relaxed.cif,-0.18910368,ReRh2,12.0,0.0
InvDesFlow-AL-DPO,SmHo3Te4_relaxed.cif,-3.5345554e-05,-0.7005755641515883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo3Te4_relaxed.cif,-1.4399544,SmHo3Te4,6.0,0.0
InvDesFlow-AL-DPO,SrCeSbPt_relaxed.cif,-0.00065882504,-0.9029084539472276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCeSbPt_relaxed.cif,-1.0736136,SrCeSbPt,4.75,1.920286436967152
InvDesFlow-AL-DPO,ScHgPt_relaxed.cif,-0.001733344,-3.3134872539486875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHgPt_relaxed.cif,-0.80492103,ScHgPt,9.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Sr2In3Pb4_relaxed.cif,-0.00012423098,-0.4420104516213701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2In3Pb4_relaxed.cif,-0.32094005,Sr2In3Pb4,6.333333333333333,1.3333333333333333
InvDesFlow-AL-DPO,S9Br5_relaxed.cif,0.99999726,-0.0969804217439128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/S9Br5_relaxed.cif,-0.49272677,S9Br5,1.2142857142857142,0.41032590332414487
InvDesFlow-AL-DPO,RbMgScSb2_relaxed.cif,-0.00039974228,-0.2839270118120433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMgScSb2_relaxed.cif,-0.78303134,RbMgScSb2,4.8,1.6000000000000003
InvDesFlow-AL-DPO,Re2MoIr_relaxed.cif,-0.0013524294,-7.037085437545564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re2MoIr_relaxed.cif,-0.17456028,Re2MoIr,12.0,0.0
InvDesFlow-AL-DPO,Sm2HgIrC_relaxed.cif,-0.0009294227,-1.0569683757553086,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2HgIrC_relaxed.cif,-0.5649549,Sm2HgIrC,3.2,2.4000000000000004
InvDesFlow-AL-DPO,SnAuI6_relaxed.cif,1.000143,-0.0547304638850556,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnAuI6_relaxed.cif,-0.4387849,SnAuI6,2.0,1.224744871391589
InvDesFlow-AL-DPO,Si3Ni5O12_relaxed.cif,0.0011808723,-0.1292723029321621,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si3Ni5O12_relaxed.cif,-1.8276477,Si3Ni5O12,2.95,1.359227721906819
InvDesFlow-AL-DPO,ScCuAs_relaxed.cif,-0.00054356083,-2.1648906183598053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCuAs_relaxed.cif,-0.836496,ScCuAs,6.0,4.242640687119285
InvDesFlow-AL-DPO,SmSi4Rh_relaxed.cif,0.00063735247,-1.7767631719785665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmSi4Rh_relaxed.cif,-0.21957318,SmSi4Rh,7.0,4.281744192888376
InvDesFlow-AL-DPO,RbNaInSn2_relaxed.cif,0.00025320426,-0.1458484576116347,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaInSn2_relaxed.cif,-0.262963,RbNaInSn2,6.8,4.621688003316537
InvDesFlow-AL-DPO,SrLi3O2_relaxed.cif,0.99958265,-0.1156046035418025,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi3O2_relaxed.cif,-1.9923729,SrLi3O2,3.3333333333333335,0.7453559924999298
InvDesFlow-AL-DPO,Sm2Ho3Er_relaxed.cif,-0.0006450638,-0.3121991557291991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ho3Er_relaxed.cif,0.017720595,Sm2Ho3Er,12.0,0.0
InvDesFlow-AL-DPO,ScBeB_relaxed.cif,-0.0009644553,-2.133473929565603e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScBeB_relaxed.cif,-0.3973062,ScBeB,6.0,4.242640687119285
InvDesFlow-AL-DPO,RbZrCdI8_relaxed.cif,0.99948335,-0.0560674440294937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZrCdI8_relaxed.cif,-1.1203955,RbZrCdI8,1.9090909090909092,1.311109554714178
InvDesFlow-AL-DPO,SmCdHg_relaxed.cif,-0.0008773878,-0.7342278019438906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCdHg_relaxed.cif,-0.3718776,SmCdHg,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Sc2Ag(PbSe2)3_relaxed.cif,0.9987836,-6.02281483288326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Ag(PbSe2)3_relaxed.cif,-1.1259818,Sc2Ag(PbSe2)3,4.5,1.5
InvDesFlow-AL-DPO,Sr6Tl2N_relaxed.cif,-0.0019053668,-8.975419676190008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6Tl2N_relaxed.cif,-0.43427593,Sr6Tl2N,3.111111111111111,3.034777840832814
InvDesFlow-AL-DPO,SnPb7_relaxed.cif,-0.0011780411,-3.399237689253089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnPb7_relaxed.cif,-0.019114703,SnPb7,12.0,0.0
InvDesFlow-AL-DPO,Sc6As2HC2_relaxed.cif,-0.0011467449,-0.0516952228908867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6As2HC2_relaxed.cif,-0.91274714,Sc6As2HC2,4.090909090909091,2.7120788891229632
InvDesFlow-AL-DPO,SmZnAsH_relaxed.cif,0.98862004,-1.448651039924346,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZnAsH_relaxed.cif,-0.7752621,SmZnAsH,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Sr3Er3ScSe8_relaxed.cif,1.0002276,-8.384056403586194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Er3ScSe8_relaxed.cif,-2.1705287,Sr3Er3ScSe8,4.8,1.4696938456699067
InvDesFlow-AL-DPO,ScAlCdHg_relaxed.cif,-0.00082661584,-0.0468937263315802,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAlCdHg_relaxed.cif,-0.2906806,ScAlCdHg,12.0,0.0
InvDesFlow-AL-DPO,Sr2Si3AgPt4_relaxed.cif,-0.00015182048,-0.2928043817495481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Si3AgPt4_relaxed.cif,-0.8528638,Sr2Si3AgPt4,6.0,5.176871642217914
InvDesFlow-AL-DPO,SmGa3Ni5_relaxed.cif,-0.0009155385,-1.0150792886752271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa3Ni5_relaxed.cif,-0.44974172,SmGa3Ni5,7.333333333333333,3.2317865716108862
InvDesFlow-AL-DPO,ScCo3N_relaxed.cif,-0.000783056,-0.0449987249491276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCo3N_relaxed.cif,-0.47803345,ScCo3N,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmErAsS_relaxed.cif,-0.0024863966,-7.744469738790897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErAsS_relaxed.cif,-1.9106772,SmErAsS,6.0,0.0
InvDesFlow-AL-DPO,Sm2(NbGa)5_relaxed.cif,0.0020458214,-9.204395752902029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2(NbGa)5_relaxed.cif,-0.34280577,Sm2(NbGa)5,7.916666666666667,2.289771944005681
InvDesFlow-AL-DPO,SiBrO4_relaxed.cif,-0.0018033572,-0.7283713138317777,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiBrO4_relaxed.cif,-1.375384,SiBrO4,2.0,1.4142135623730951
InvDesFlow-AL-DPO,SmMgZnSn_relaxed.cif,-8.216873e-05,-1.3818483030621247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMgZnSn_relaxed.cif,-0.46039957,SmMgZnSn,8.0,0.0
InvDesFlow-AL-DPO,SmHg7_relaxed.cif,-0.0019288659,-0.0705306771910797,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHg7_relaxed.cif,-0.16965556,SmHg7,11.25,0.9682458365518543
InvDesFlow-AL-DPO,Sr2CaMgAs2_relaxed.cif,0.38733962,-0.0461860595299406,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaMgAs2_relaxed.cif,-0.9832039,Sr2CaMgAs2,5.166666666666667,1.5723301886761005
InvDesFlow-AL-DPO,Sm2YFe9_relaxed.cif,-0.00034423918,-1.3895239376771028e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2YFe9_relaxed.cif,-0.01987265,Sm2YFe9,9.0,4.123105625617661
InvDesFlow-AL-DPO,Sr2CaAsN_relaxed.cif,1.0011106,-2.1535962481551154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaAsN_relaxed.cif,-1.0484029,Sr2CaAsN,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmYScHg_relaxed.cif,-0.0018116981,-0.7603960595439853,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYScHg_relaxed.cif,-0.26564974,SmYScHg,5.5,3.2015621187164243
InvDesFlow-AL-DPO,Sr2MnC2O7_relaxed.cif,0.9986038,-1.1676240406061138,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MnC2O7_relaxed.cif,-2.4067068,Sr2MnC2O7,2.5833333333333335,2.177855724228663
InvDesFlow-AL-DPO,Si2NiHg_relaxed.cif,-0.0013471097,-0.0888980555451516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si2NiHg_relaxed.cif,-0.3053961,Si2NiHg,3.5,1.5
InvDesFlow-AL-DPO,SnMoI18_relaxed.cif,1.0008333,-0.0838045495804128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnMoI18_relaxed.cif,-0.41943914,SnMoI18,1.6,1.4966629547095767
InvDesFlow-AL-DPO,Sn17Hg_relaxed.cif,-0.00037253648,-4.499353983949238e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn17Hg_relaxed.cif,0.07112323,Sn17Hg,12.0,0.0
InvDesFlow-AL-DPO,RbTl2CdPb_relaxed.cif,0.0010595508,-0.0853061144966073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl2CdPb_relaxed.cif,-0.12002361,RbTl2CdPb,5.2,1.469693845669907
InvDesFlow-AL-DPO,RbNa2InI6_relaxed.cif,0.9983481,-0.1859553837776544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa2InI6_relaxed.cif,-1.2472024,RbNa2InI6,3.3,2.238302928559939
InvDesFlow-AL-DPO,Sm2IrAu_relaxed.cif,0.0005714521,-0.0418540599449532,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2IrAu_relaxed.cif,-0.7874831,Sm2IrAu,8.0,1.0
InvDesFlow-AL-DPO,Sm2DyHgC_relaxed.cif,-0.0007304065,-1.1135717009778088,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2DyHgC_relaxed.cif,-0.3600617,Sm2DyHgC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sr2LiHgH6_relaxed.cif,0.99717975,-1.4385078119305688,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiHgH6_relaxed.cif,-0.52021116,Sr2LiHgH6,2.8,2.227105745132009
InvDesFlow-AL-DPO,Sm4AuSeS2_relaxed.cif,-0.0011459999,-8.807324483573393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4AuSeS2_relaxed.cif,-1.8818724,Sm4AuSeS2,6.0,0.0
InvDesFlow-AL-DPO,Sr4N_relaxed.cif,-0.0024839155,-1.3269209126060974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4N_relaxed.cif,-0.2931611,Sr4N,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmYTlTe_relaxed.cif,-0.00027745962,-0.5407869539198885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYTlTe_relaxed.cif,-0.94784117,SmYTlTe,6.0,0.0
InvDesFlow-AL-DPO,Sr2CaO3_relaxed.cif,0.9982712,-1.4319605277248122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaO3_relaxed.cif,-3.17736,Sr2CaO3,6.0,0.0
InvDesFlow-AL-DPO,SrCrB_relaxed.cif,-0.0007646978,-1.346841610731962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCrB_relaxed.cif,-0.110548675,SrCrB,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,SrEr(Ga3Ag2)2_relaxed.cif,-0.0010144114,-0.2099554976213918,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEr(Ga3Ag2)2_relaxed.cif,-0.35233724,SrEr(Ga3Ag2)2,6.083333333333333,3.6619287571199717
InvDesFlow-AL-DPO,SmAlAgRh_relaxed.cif,0.0007274896,-1.3330188262290477,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAlAgRh_relaxed.cif,-0.69297767,SmAlAgRh,4.5,2.8722813232690143
InvDesFlow-AL-DPO,Sm2Cu2Si_relaxed.cif,0.00014457107,-3.539512954042812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Cu2Si_relaxed.cif,-0.44492266,Sm2Cu2Si,4.8,1.8330302779823362
InvDesFlow-AL-DPO,SrLa2MgN_relaxed.cif,-0.00082109123,7.541193459828286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa2MgN_relaxed.cif,-0.60484886,SrLa2MgN,4.8,3.919183588453085
InvDesFlow-AL-DPO,SmFe5_relaxed.cif,-0.00095879287,-1.53217413148988e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmFe5_relaxed.cif,-0.009398654,SmFe5,9.0,4.123105625617661
InvDesFlow-AL-DPO,Sm2RuCl_relaxed.cif,3.675744e-05,-1.7000493262941472,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2RuCl_relaxed.cif,-1.111436,Sm2RuCl,4.5,1.5
InvDesFlow-AL-DPO,SmY6Ho2Er2In_relaxed.cif,-0.00078082085,-0.4307377663336784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmY6Ho2Er2In_relaxed.cif,-0.072009265,SmY6Ho2Er2In,12.0,0.0
InvDesFlow-AL-DPO,Sr2YRuO6_relaxed.cif,0.0008235276,-0.6364099054677098,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2YRuO6_relaxed.cif,-2.8364763,Sr2YRuO6,2.6,2.0591260281974
InvDesFlow-AL-DPO,SmNi5_relaxed.cif,-0.00048762932,-4.8044401442157097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmNi5_relaxed.cif,-0.294442,SmNi5,7.0,1.0
InvDesFlow-AL-DPO,Sb5I11_relaxed.cif,0.9990603,-0.0948737523174563,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb5I11_relaxed.cif,-0.5565541,Sb5I11,1.75,0.75
InvDesFlow-AL-DPO,SmAl2CuPt4_relaxed.cif,-1.4085323e-05,-8.422203733631451e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAl2CuPt4_relaxed.cif,-0.9190475,SmAl2CuPt4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Sm(GaAu)2_relaxed.cif,3.9242208e-05,-4.657866144936309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(GaAu)2_relaxed.cif,-0.61191225,Sm(GaAu)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,SrEuO2_relaxed.cif,-0.0024552979,-8.85826227115786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEuO2_relaxed.cif,-3.0749876,SrEuO2,6.0,0.0
InvDesFlow-AL-DPO,Sn2Ru_relaxed.cif,-0.0003110692,-6.438773148731524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2Ru_relaxed.cif,-0.19555108,Sn2Ru,6.0,1.4142135623730951
InvDesFlow-AL-DPO,SmZn7Ag3_relaxed.cif,0.00030639023,-5.137065546744764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZn7Ag3_relaxed.cif,-0.22456776,SmZn7Ag3,7.454545454545454,0.8907235428302466
InvDesFlow-AL-DPO,Sm2ZnCd_relaxed.cif,-0.0009233877,-8.939861288719197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ZnCd_relaxed.cif,-0.3163361,Sm2ZnCd,8.0,0.0
InvDesFlow-AL-DPO,SmYAu2_relaxed.cif,-0.00064138696,1.6013371922222145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYAu2_relaxed.cif,-0.8392613,SmYAu2,8.0,0.0
InvDesFlow-AL-DPO,Sr6(TlPb)5_relaxed.cif,-0.00042573363,-0.0374007235044617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6(TlPb)5_relaxed.cif,-0.40311587,Sr6(TlPb)5,5.9375,2.0757152381769517
InvDesFlow-AL-DPO,SrIn7Pb4_relaxed.cif,-0.0002817735,-0.2076311046762269,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrIn7Pb4_relaxed.cif,-0.16204791,SrIn7Pb4,9.916666666666666,2.531742921827219
InvDesFlow-AL-DPO,ScNbFeSi2_relaxed.cif,0.00028779358,-0.2489392290193902,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNbFeSi2_relaxed.cif,-0.67787206,ScNbFeSi2,6.8,1.469693845669907
InvDesFlow-AL-DPO,SiPd5_relaxed.cif,-0.0001584068,-8.23661967955572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiPd5_relaxed.cif,-0.43865737,SiPd5,2.5,1.707825127659933
InvDesFlow-AL-DPO,RbTe19_relaxed.cif,0.002434902,-0.0487981077165476,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTe19_relaxed.cif,-0.39505768,RbTe19,2.4,1.5620499351813306
InvDesFlow-AL-DPO,Sm5Er6Mg_relaxed.cif,-0.0012427196,-0.3539582062306906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5Er6Mg_relaxed.cif,0.009536862,Sm5Er6Mg,12.0,0.0
InvDesFlow-AL-DPO,SrAgF4_relaxed.cif,0.9969051,-0.4875106174448403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAgF4_relaxed.cif,-2.8830261,SrAgF4,2.6666666666666665,2.6246692913372707
InvDesFlow-AL-DPO,Sr2Si6Au11_relaxed.cif,0.0013883412,-0.3865245172215636,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Si6Au11_relaxed.cif,-0.32320708,Sr2Si6Au11,4.421052631578948,2.7398768599621834
InvDesFlow-AL-DPO,SrInPt2_relaxed.cif,-0.0013741292,-6.461324555233197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrInPt2_relaxed.cif,-0.78406787,SrInPt2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Sn(HgPt)2_relaxed.cif,0.00059691444,-4.14620550618827e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn(HgPt)2_relaxed.cif,-0.24548726,Sn(HgPt)2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,SrCd7Pd_relaxed.cif,-0.0010916777,-0.0090325495991682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd7Pd_relaxed.cif,-0.26445007,SrCd7Pd,6.722222222222222,2.129307544081867
InvDesFlow-AL-DPO,Sm3NiSn_relaxed.cif,-0.0001985468,-8.507145563828189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3NiSn_relaxed.cif,-0.50171924,Sm3NiSn,3.6,2.3323807579381204
InvDesFlow-AL-DPO,SrCa4HoTe6_relaxed.cif,0.9979625,-1.0703172489303916e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa4HoTe6_relaxed.cif,-1.6453129,SrCa4HoTe6,6.0,0.0
InvDesFlow-AL-DPO,SmGePt_relaxed.cif,-0.00039735436,-2.343028049158108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGePt_relaxed.cif,-1.073807,SmGePt,6.0,4.242640687119285
InvDesFlow-AL-DPO,SmIn3_relaxed.cif,0.00035388023,-0.0197940503533932,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmIn3_relaxed.cif,-0.4182143,SmIn3,12.0,0.0
InvDesFlow-AL-DPO,SmMn(PbSe3)2_relaxed.cif,0.9971583,-0.0177628528448775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMn(PbSe3)2_relaxed.cif,-0.9647502,SmMn(PbSe3)2,3.0,2.449489742783178
InvDesFlow-AL-DPO,Sm2Ni6AsP3_relaxed.cif,-0.00022626668,-0.1216459053944628,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ni6AsP3_relaxed.cif,-0.8294064,Sm2Ni6AsP3,7.416666666666667,3.4268141991586814
InvDesFlow-AL-DPO,Sr2Ca3Pt2_relaxed.cif,-0.0011802763,-4.559240013402242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Ca3Pt2_relaxed.cif,-0.63251543,Sr2Ca3Pt2,4.0,2.0
InvDesFlow-AL-DPO,RuPt3_relaxed.cif,-0.0019259602,-7.212867765708556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RuPt3_relaxed.cif,-0.018585533,RuPt3,12.0,0.0
InvDesFlow-AL-DPO,Sc8Ga2S_relaxed.cif,-0.0019008443,-1.1030148122724281e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc8Ga2S_relaxed.cif,-0.6467951,Sc8Ga2S,3.8181818181818183,2.2489667048823603
InvDesFlow-AL-DPO,Sm7Al3_relaxed.cif,-0.00040716305,-3.0167159442754063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm7Al3_relaxed.cif,-0.17543827,Sm7Al3,6.2,1.2489995996796797
InvDesFlow-AL-DPO,SrGe4Pt3_relaxed.cif,0.0003022328,-0.4257841856939749,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGe4Pt3_relaxed.cif,-0.6110469,SrGe4Pt3,7.0,3.4641016151377544
InvDesFlow-AL-DPO,SmZn2Ni9_relaxed.cif,-0.00010224804,-1.0138571282303593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZn2Ni9_relaxed.cif,-0.2092766,SmZn2Ni9,8.0,3.1622776601683795
InvDesFlow-AL-DPO,Sm2Y6Ho2TmSc_relaxed.cif,-0.0016165897,-0.3737691415446392,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Y6Ho2TmSc_relaxed.cif,0.011187568,Sm2Y6Ho2TmSc,11.833333333333334,0.372677996249965
InvDesFlow-AL-DPO,Re3OsRuRh_relaxed.cif,-0.0017335191,-0.0449124034971023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re3OsRuRh_relaxed.cif,-0.11516014,Re3OsRuRh,12.0,0.0
InvDesFlow-AL-DPO,SiH5(CO6)2_relaxed.cif,0.99896884,-1.0233358919260735,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiH5(CO6)2_relaxed.cif,-1.3707393,SiH5(CO6)2,1.3,0.7810249675906654
InvDesFlow-AL-DPO,Sc2NiH2Pt_relaxed.cif,-0.0019141883,-2.1648882478368245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2NiH2Pt_relaxed.cif,-0.76771164,Sc2NiH2Pt,2.3333333333333335,1.247219128924647
InvDesFlow-AL-DPO,RbRe2HgO8_relaxed.cif,0.9994327,-1.4783252809237326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbRe2HgO8_relaxed.cif,-2.065833,RbRe2HgO8,2.3333333333333335,1.9720265943665387
InvDesFlow-AL-DPO,Sr(MgGa)2_relaxed.cif,-0.00052114204,-1.7103668361527675,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(MgGa)2_relaxed.cif,-0.32609108,Sr(MgGa)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,SmTlRu_relaxed.cif,-0.0007233918,-7.493266510697808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTlRu_relaxed.cif,-0.22404318,SmTlRu,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,SmMgTlCd_relaxed.cif,-0.0009519942,-5.574455453561928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMgTlCd_relaxed.cif,-0.2473934,SmMgTlCd,8.0,0.0
InvDesFlow-AL-DPO,Sr(Al3Au2)2_relaxed.cif,0.00045667216,-6.183354915319626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(Al3Au2)2_relaxed.cif,-0.534186,Sr(Al3Au2)2,6.0,2.335496832484569
InvDesFlow-AL-DPO,SrLiBi4(WO6)2_relaxed.cif,0.9975649,-0.1602571700343903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiBi4(WO6)2_relaxed.cif,-2.0499296,SrLiBi4(WO6)2,2.1,1.2206555615733703
InvDesFlow-AL-DPO,Sr3LiNdHoSe6_relaxed.cif,1.0002717,-7.630673632729393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3LiNdHoSe6_relaxed.cif,-2.0758643,Sr3LiNdHoSe6,6.0,0.0
InvDesFlow-AL-DPO,SIN3F11_relaxed.cif,0.9980613,-0.2461632188738838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SIN3F11_relaxed.cif,-0.88480437,SIN3F11,1.375,0.7806247497997998
InvDesFlow-AL-DPO,SmLuTlCd_relaxed.cif,-0.0006186329,-5.477137022461247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmLuTlCd_relaxed.cif,-0.32548305,SmLuTlCd,8.0,0.0
InvDesFlow-AL-DPO,RbSmO2_relaxed.cif,0.99947333,-1.1165462748596997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSmO2_relaxed.cif,-2.9625404,RbSmO2,4.5,1.5
InvDesFlow-AL-DPO,Sn2PtRh3_relaxed.cif,-0.00010216609,-0.4216918585778864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2PtRh3_relaxed.cif,-0.38824064,Sn2PtRh3,8.0,4.242640687119285
InvDesFlow-AL-DPO,Sm2In2Ru_relaxed.cif,0.00017031282,-1.1584334145229902,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2In2Ru_relaxed.cif,-0.41434482,Sm2In2Ru,7.2,2.785677655436824
InvDesFlow-AL-DPO,RbLiMnCoBr8_relaxed.cif,0.99916136,-0.061115490405967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiMnCoBr8_relaxed.cif,-1.2805879,RbLiMnCoBr8,3.3333333333333335,2.8963578661637945
InvDesFlow-AL-DPO,Sr2Cd2Ag_relaxed.cif,0.00016810372,-8.548579870053277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cd2Ag_relaxed.cif,-0.31832463,Sr2Cd2Ag,5.2,2.315167380558045
InvDesFlow-AL-DPO,SmErSiNi_relaxed.cif,-0.0014268383,-1.4991391983977795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErSiNi_relaxed.cif,-0.6561951,SmErSiNi,4.5,2.5
InvDesFlow-AL-DPO,ScCo3C_relaxed.cif,-0.00013329461,-1.3440761292127966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCo3C_relaxed.cif,-0.2724298,ScCo3C,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sc2AgSb_relaxed.cif,-0.0005415976,-1.2412025561224236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2AgSb_relaxed.cif,-0.7092695,Sc2AgSb,8.0,0.0
InvDesFlow-AL-DPO,SnBr2_relaxed.cif,0.9984559,-1.1772185629047458,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnBr2_relaxed.cif,-0.8265171,SnBr2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sn2H7O9_relaxed.cif,0.9988245,-3.0171927943175256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2H7O9_relaxed.cif,-1.4075313,Sn2H7O9,1.5,1.2583057392117916
InvDesFlow-AL-DPO,SrLi2AlAg4_relaxed.cif,-0.0012649894,-0.0072611815693429,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2AlAg4_relaxed.cif,-0.2671701,SrLi2AlAg4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Sc4SiTe2As_relaxed.cif,-0.00036491826,-1.3523412222458602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4SiTe2As_relaxed.cif,-1.3082931,Sc4SiTe2As,4.5,1.5
InvDesFlow-AL-DPO,Sr2HgTe5O12_relaxed.cif,0.99804544,-0.2569516165915875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2HgTe5O12_relaxed.cif,-1.8578047,Sr2HgTe5O12,1.95,1.4991664350564953
InvDesFlow-AL-DPO,SrCe4Cd_relaxed.cif,-0.0011098534,-0.4879229395146918,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCe4Cd_relaxed.cif,-0.012941897,SrCe4Cd,4.0,3.0550504633038935
InvDesFlow-AL-DPO,SrLaZnSn_relaxed.cif,-0.00013287738,-4.4138782533555654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLaZnSn_relaxed.cif,-0.5415508,SrLaZnSn,8.0,0.0
InvDesFlow-AL-DPO,Sm6AsP2Se3_relaxed.cif,-0.00096382946,-8.906886333030556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6AsP2Se3_relaxed.cif,-1.8593079,Sm6AsP2Se3,6.0,0.0
InvDesFlow-AL-DPO,Sm2TmMg2Sc2Al_relaxed.cif,-0.0003115274,-0.0289039097390494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2TmMg2Sc2Al_relaxed.cif,-0.10111751,Sm2TmMg2Sc2Al,12.0,0.0
InvDesFlow-AL-DPO,SrLiLaSmSe4_relaxed.cif,0.9970832,-9.629362238614353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiLaSmSe4_relaxed.cif,-2.0531127,SrLiLaSmSe4,6.0,0.0
InvDesFlow-AL-DPO,Sm8Mg2Tl_relaxed.cif,-0.00049663335,-8.623894161324945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8Mg2Tl_relaxed.cif,-0.047100186,Sm8Mg2Tl,12.0,0.0
InvDesFlow-AL-DPO,Sr(LiSn)2_relaxed.cif,-0.00016961619,-1.392617156432148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(LiSn)2_relaxed.cif,-0.567891,Sr(LiSn)2,6.0,3.03315017762062
InvDesFlow-AL-DPO,SrCu2(NiP)2_relaxed.cif,0.0005409606,-1.797279459094297,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCu2(NiP)2_relaxed.cif,-0.5400685,SrCu2(NiP)2,5.142857142857143,4.085814184592884
InvDesFlow-AL-DPO,RbTiHgI6_relaxed.cif,0.9962256,-0.1444743479596144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTiHgI6_relaxed.cif,-1.0368875,RbTiHgI6,2.4444444444444446,1.7391639824998364
InvDesFlow-AL-DPO,Sr2Fe3O7_relaxed.cif,0.99804103,-0.0511892983588605,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Fe3O7_relaxed.cif,-2.1899643,Sr2Fe3O7,3.4166666666666665,2.0190069065976193
InvDesFlow-AL-DPO,Sr3La_relaxed.cif,-0.0013807788,-0.2927417242575823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3La_relaxed.cif,0.04065396,Sr3La,12.0,0.0
InvDesFlow-AL-DPO,SrCe3Se4_relaxed.cif,6.4935535e-05,-7.635748064259464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCe3Se4_relaxed.cif,-2.0525463,SrCe3Se4,6.0,0.0
InvDesFlow-AL-DPO,Sr2Zn2AgPt_relaxed.cif,-0.0016603246,-0.1483191996460151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Zn2AgPt_relaxed.cif,-0.50776005,Sr2Zn2AgPt,5.666666666666667,3.815174380753199
InvDesFlow-AL-DPO,SrCdSnBi13Pd4_relaxed.cif,0.0019730926,-0.0127671891379919,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCdSnBi13Pd4_relaxed.cif,-0.26895502,SrCdSnBi13Pd4,3.6,3.056141357987225
InvDesFlow-AL-DPO,SmAl2Co2B_relaxed.cif,-0.0005432591,-1.7725097230654594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAl2Co2B_relaxed.cif,-0.56144154,SmAl2Co2B,3.0,1.0
InvDesFlow-AL-DPO,SnHg3(AuBr2)4_relaxed.cif,0.0054378174,-0.6132229150527123,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHg3(AuBr2)4_relaxed.cif,-0.58716553,SnHg3(AuBr2)4,1.875,0.6959705453537527
InvDesFlow-AL-DPO,SrCaAu2_relaxed.cif,-0.000741601,-5.040960938304145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaAu2_relaxed.cif,-0.8009629,SrCaAu2,8.5,0.5
InvDesFlow-AL-DPO,ScMn2O6_relaxed.cif,0.99950373,-1.5314137736400903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScMn2O6_relaxed.cif,-2.2626371,ScMn2O6,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sc2PbC_relaxed.cif,-0.0013381243,-1.0815969272325797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2PbC_relaxed.cif,-0.55147386,Sc2PbC,6.0,3.6742346141747673
InvDesFlow-AL-DPO,ScNiGeRu_relaxed.cif,-0.00027504563,-1.253818347111462,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNiGeRu_relaxed.cif,-0.6068311,ScNiGeRu,10.0,2.0
InvDesFlow-AL-DPO,ScBiO4_relaxed.cif,0.9984201,-0.4755621611699278,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScBiO4_relaxed.cif,-2.3947818,ScBiO4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sr5Li_relaxed.cif,-0.0022755302,-3.9324459570086834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Li_relaxed.cif,-0.034896865,Sr5Li,7.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,Sm2BiBr2_relaxed.cif,-0.00046138838,-8.548958715949068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2BiBr2_relaxed.cif,-1.6316757,Sm2BiBr2,4.8,1.469693845669907
InvDesFlow-AL-DPO,Sc3TiTl3S8_relaxed.cif,1.0009474,-1.6663849285724014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3TiTl3S8_relaxed.cif,-1.6729975,Sc3TiTl3S8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Sr2TmZnTe5_relaxed.cif,0.99864674,-5.784478384768884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TmZnTe5_relaxed.cif,-1.3172498,Sr2TmZnTe5,3.3333333333333335,2.309401076758503
InvDesFlow-AL-DPO,RbTeAu2Br9_relaxed.cif,0.0020487085,-1.1826372511736705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTeAu2Br9_relaxed.cif,-0.8758451,RbTeAu2Br9,2.1538461538461537,1.7027648939368196
InvDesFlow-AL-DPO,Sc3NbGa12_relaxed.cif,-0.00019153208,-0.4609715208081541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3NbGa12_relaxed.cif,-0.471833,Sc3NbGa12,12.0,0.0
InvDesFlow-AL-DPO,SmAl3Pd2_relaxed.cif,0.00033494085,-1.5336875398218789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAl3Pd2_relaxed.cif,-0.8460766,SmAl3Pd2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,Sr5Hg4Pb_relaxed.cif,-0.0013650283,-0.2456508388811277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Hg4Pb_relaxed.cif,-0.55299747,Sr5Hg4Pb,8.0,0.0
InvDesFlow-AL-DPO,Sr5TlZn4_relaxed.cif,-0.0021295547,-7.99887908036296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5TlZn4_relaxed.cif,-0.19265899,Sr5TlZn4,8.0,0.0
InvDesFlow-AL-DPO,Sm2SiGe2Rh5_relaxed.cif,-1.103431e-05,-0.6541907386472473,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2SiGe2Rh5_relaxed.cif,-0.8490896,Sm2SiGe2Rh5,5.0,1.2649110640673518
InvDesFlow-AL-DPO,RbTlZn3Cl13_relaxed.cif,0.9999112,-0.1704331865989841,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlZn3Cl13_relaxed.cif,-1.372501,RbTlZn3Cl13,2.0,1.2018504251546631
InvDesFlow-AL-DPO,SnSb2Se2(IBr4)3_relaxed.cif,0.9989904,-0.3543853992859172,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnSb2Se2(IBr4)3_relaxed.cif,-0.8198887,SnSb2Se2(IBr4)3,1.7,1.004987562112089
InvDesFlow-AL-DPO,SmY2C_relaxed.cif,-0.001754202,-6.789562824009587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmY2C_relaxed.cif,-0.24301541,SmY2C,6.0,3.6742346141747673
InvDesFlow-AL-DPO,SrCd3InHg_relaxed.cif,-0.000997141,-0.2614409909627019,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd3InHg_relaxed.cif,-0.29112393,SrCd3InHg,6.5,2.362907813126304
InvDesFlow-AL-DPO,SrCa5PrDy5_relaxed.cif,-0.0017572753,-6.997480635850193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa5PrDy5_relaxed.cif,0.090764314,SrCa5PrDy5,11.333333333333334,1.3123346456686351
InvDesFlow-AL-DPO,SrCaTb2_relaxed.cif,-0.001754541,-9.364410227388548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaTb2_relaxed.cif,0.23120156,SrCaTb2,10.5,0.8660254037844386
InvDesFlow-AL-DPO,SmIrO4_relaxed.cif,-0.0019106194,-2.086390492808679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmIrO4_relaxed.cif,-2.2938733,SmIrO4,2.5,2.140872096444188
InvDesFlow-AL-DPO,RbPbF3_relaxed.cif,0.9982629,-1.92853013322966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPbF3_relaxed.cif,-2.810375,RbPbF3,2.8,1.469693845669907
InvDesFlow-AL-DPO,SmTl6In_relaxed.cif,0.00029731914,-4.795354313566383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTl6In_relaxed.cif,-0.14959353,SmTl6In,12.0,0.0
InvDesFlow-AL-DPO,SrNiO2_relaxed.cif,-0.00088235363,-9.33067908477493,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrNiO2_relaxed.cif,-1.9923741,SrNiO2,4.0,2.449489742783178
InvDesFlow-AL-DPO,SmMgCd4_relaxed.cif,-0.0016952232,-0.717045838240219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMgCd4_relaxed.cif,-0.22278655,SmMgCd4,9.333333333333334,3.7712361663282534
InvDesFlow-AL-DPO,Sr2HoAl9_relaxed.cif,0.0001789853,-1.7861449704207625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2HoAl9_relaxed.cif,-0.30482993,Sr2HoAl9,9.0,4.123105625617661
InvDesFlow-AL-DPO,Sr2LiCo2_relaxed.cif,-0.0012362525,-9.36881664094352e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiCo2_relaxed.cif,0.13493997,Sr2LiCo2,4.0,2.449489742783178
InvDesFlow-AL-DPO,Re2Os_relaxed.cif,-0.0021666214,-8.45586829767411e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re2Os_relaxed.cif,-0.037489444,Re2Os,12.0,0.0
InvDesFlow-AL-DPO,SmAl(ZnAu2)2_relaxed.cif,0.0005384721,-3.923260482325039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAl(ZnAu2)2_relaxed.cif,-0.5078652,SmAl(ZnAu2)2,6.0,1.3228756555322954
InvDesFlow-AL-DPO,ScCuAu2_relaxed.cif,0.00022963062,-0.4118176884787546,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCuAu2_relaxed.cif,-0.59825045,ScCuAu2,12.0,0.0
InvDesFlow-AL-DPO,Sm2ErFe9_relaxed.cif,-0.00056459755,-1.2564042881813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ErFe9_relaxed.cif,-0.028225541,Sm2ErFe9,9.0,4.123105625617661
InvDesFlow-AL-DPO,Sr4Cd3PbO8_relaxed.cif,0.9990454,-1.5198935770973754,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Cd3PbO8_relaxed.cif,-2.2280068,Sr4Cd3PbO8,5.375,0.9270248108869579
InvDesFlow-AL-DPO,RbSrHo2Br8_relaxed.cif,0.99873173,-6.706776845349696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSrHo2Br8_relaxed.cif,-2.192595,RbSrHo2Br8,3.5,1.8027756377319946
InvDesFlow-AL-DPO,Sr2LiTl9InBi2_relaxed.cif,0.0016165487,-0.176685701531133,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiTl9InBi2_relaxed.cif,-0.22418994,Sr2LiTl9InBi2,9.266666666666667,2.0805982045769644
InvDesFlow-AL-DPO,Sr2TlGePd6_relaxed.cif,-0.0003408976,-7.075508527535485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TlGePd6_relaxed.cif,-0.5834439,Sr2TlGePd6,3.8,2.3151673805580453
InvDesFlow-AL-DPO,SmHo2PtO8_relaxed.cif,0.9999331,-3.245828464070984e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2PtO8_relaxed.cif,-2.560012,SmHo2PtO8,2.6666666666666665,1.8408935028645437
InvDesFlow-AL-DPO,Sm4GaGeAu12_relaxed.cif,0.0012937747,-0.0087409599567974,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4GaGeAu12_relaxed.cif,-0.60473824,Sm4GaGeAu12,6.222222222222222,2.75994274408316
InvDesFlow-AL-DPO,Sm2(YCd3)3_relaxed.cif,-0.001267679,-0.3722435170296085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2(YCd3)3_relaxed.cif,-0.32624394,Sm2(YCd3)3,7.0,1.3093073414159542
InvDesFlow-AL-DPO,SrLiGaAu_relaxed.cif,-0.0026954673,-0.0502234894778783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiGaAu_relaxed.cif,-0.578534,SrLiGaAu,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Sr3CaCl8_relaxed.cif,1.0004563,-1.205255520196545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3CaCl8_relaxed.cif,-2.834856,Sr3CaCl8,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Sc4Cd6Pd_relaxed.cif,-0.00063113123,-0.0231714598123772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4Cd6Pd_relaxed.cif,-0.37441832,Sc4Cd6Pd,8.181818181818182,2.2489667048823603
InvDesFlow-AL-DPO,ScTe2As2Pt7_relaxed.cif,-0.0003750287,-0.3565880061807325,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTe2As2Pt7_relaxed.cif,-0.6512639,ScTe2As2Pt7,4.666666666666667,3.5433819375782165
InvDesFlow-AL-DPO,SiAu_relaxed.cif,0.0018071309,-0.7443973489153457,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiAu_relaxed.cif,0.007461205,SiAu,3.0,1.0
InvDesFlow-AL-DPO,SrCaIn2Ir_relaxed.cif,-0.0008860715,-0.214721660282347,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaIn2Ir_relaxed.cif,-0.45526767,SrCaIn2Ir,4.0,2.5298221281347035
InvDesFlow-AL-DPO,ScTiP2_relaxed.cif,-0.0010700449,-1.87768943354595e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTiP2_relaxed.cif,-1.3440373,ScTiP2,6.0,0.0
InvDesFlow-AL-DPO,Sm3YTl6_relaxed.cif,0.00027480721,-1.17861892706181,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3YTl6_relaxed.cif,-0.3182767,Sm3YTl6,10.4,1.4966629547095764
InvDesFlow-AL-DPO,SmCdInHg3_relaxed.cif,-0.0014050156,-0.0296095612950501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCdInHg3_relaxed.cif,-0.2811092,SmCdInHg3,8.5,3.2015621187164243
InvDesFlow-AL-DPO,SmMg5CdIn_relaxed.cif,-0.0007602498,-1.0670788115382993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMg5CdIn_relaxed.cif,-0.16143529,SmMg5CdIn,12.0,0.0
InvDesFlow-AL-DPO,SrPrSnHg_relaxed.cif,-0.00029829144,-4.9610878984422334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPrSnHg_relaxed.cif,-0.6240258,SrPrSnHg,8.0,0.0
InvDesFlow-AL-DPO,Sr4LiAg4_relaxed.cif,-0.0017224476,-1.0282264439819133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4LiAg4_relaxed.cif,-0.29659218,Sr4LiAg4,4.444444444444445,1.4229164972072998
InvDesFlow-AL-DPO,Sc2Zn3Au_relaxed.cif,-0.0019098967,-7.7990055544572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Zn3Au_relaxed.cif,-0.52023387,Sc2Zn3Au,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,SrGa2AgAu2_relaxed.cif,-0.0002768822,-5.2609697071466015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGa2AgAu2_relaxed.cif,-0.46380788,SrGa2AgAu2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,Sr4CeZrBiSe13_relaxed.cif,1.0004911,-0.3392851272894723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4CeZrBiSe13_relaxed.cif,-1.5275936,Sr4CeZrBiSe13,3.05,2.290742237791062
InvDesFlow-AL-DPO,Sm3SnC_relaxed.cif,-0.0004729852,-1.0262791502351888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3SnC_relaxed.cif,-0.53167003,Sm3SnC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sm2Y5Tm_relaxed.cif,-0.0004436262,-0.91163059417108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Y5Tm_relaxed.cif,0.015938833,Sm2Y5Tm,12.0,0.0
InvDesFlow-AL-DPO,RbY2Tl5I12_relaxed.cif,0.99885726,-0.2497919600035575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbY2Tl5I12_relaxed.cif,-1.2762549,RbY2Tl5I12,2.95,1.5644487847162019
InvDesFlow-AL-DPO,Sm3(ScSe3)2_relaxed.cif,-0.00063142926,-1.021352516226401e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3(ScSe3)2_relaxed.cif,-2.0426018,Sm3(ScSe3)2,5.454545454545454,0.7820295697311479
InvDesFlow-AL-DPO,RbLu(AlGa)2_relaxed.cif,-0.0010428391,-1.1472522816539439e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLu(AlGa)2_relaxed.cif,-0.39366764,RbLu(AlGa)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sc5ZnPSe3_relaxed.cif,-0.0024251267,2.0824555462962004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5ZnPSe3_relaxed.cif,-1.5233508,Sc5ZnPSe3,6.0,0.0
InvDesFlow-AL-DPO,SmTmGeS_relaxed.cif,-0.00103347,-1.0156286120474924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmGeS_relaxed.cif,-1.5913852,SmTmGeS,6.0,0.0
InvDesFlow-AL-DPO,Sr5SmTe6_relaxed.cif,0.99866664,-8.770221091979573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5SmTe6_relaxed.cif,-1.7776358,Sr5SmTe6,6.0,0.0
InvDesFlow-AL-DPO,SmErZnIn_relaxed.cif,-0.0010021031,-5.3446076103382825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmErZnIn_relaxed.cif,-0.3951928,SmErZnIn,8.25,0.4330127018922193
InvDesFlow-AL-DPO,Sm5In4Ga_relaxed.cif,-0.00049258396,-6.385616413701491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5In4Ga_relaxed.cif,-0.48851407,Sm5In4Ga,10.8,1.8330302779823362
InvDesFlow-AL-DPO,Sr2CaGa4_relaxed.cif,-0.0011957474,-8.45056301677835e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaGa4_relaxed.cif,-0.47494987,Sr2CaGa4,5.142857142857143,3.0904725218262765
InvDesFlow-AL-DPO,Sr2TaMoO6_relaxed.cif,0.9998634,-1.870193853596964,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TaMoO6_relaxed.cif,-3.1335769,Sr2TaMoO6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,SmMgZnIr2_relaxed.cif,-0.00060039014,-0.0203082212860825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmMgZnIr2_relaxed.cif,-0.563305,SmMgZnIr2,6.8,1.469693845669907
InvDesFlow-AL-DPO,SI_relaxed.cif,0.99982786,-0.1834280342226538,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SI_relaxed.cif,-0.41034174,SI,1.0,0.0
InvDesFlow-AL-DPO,SrCa(PbI4)2_relaxed.cif,1.0014882,-0.0612277055028572,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa(PbI4)2_relaxed.cif,-1.1814376,SrCa(PbI4)2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,SnPd8_relaxed.cif,0.0001712814,-6.133101274572811e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnPd8_relaxed.cif,-0.27927408,SnPd8,12.0,0.0
InvDesFlow-AL-DPO,Sr2Zn2(GaPt)3_relaxed.cif,-0.0010961443,-0.8874384499186261,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Zn2(GaPt)3_relaxed.cif,-0.7448541,Sr2Zn2(GaPt)3,6.8,4.621688003316537
InvDesFlow-AL-DPO,SrCa5_relaxed.cif,-0.002456408,-9.004664885375732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa5_relaxed.cif,0.047952786,SrCa5,12.0,0.0
InvDesFlow-AL-DPO,Si7Ir9_relaxed.cif,0.0017617345,-0.0165468412726807,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si7Ir9_relaxed.cif,-0.529955,Si7Ir9,4.75,1.6770509831248424
InvDesFlow-AL-DPO,SmHo(TlS2)2_relaxed.cif,1.0010915,-0.4573419716747046,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo(TlS2)2_relaxed.cif,-1.8127972,SmHo(TlS2)2,4.5,1.5
InvDesFlow-AL-DPO,Sm(GaAu2)2_relaxed.cif,0.00013016164,-6.279563726924538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(GaAu2)2_relaxed.cif,-0.5132865,Sm(GaAu2)2,5.142857142857143,3.6421567954234186
InvDesFlow-AL-DPO,Sr3NdMg2_relaxed.cif,-0.0019165464,-0.4844314625144112,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3NdMg2_relaxed.cif,-0.00088854134,Sr3NdMg2,8.5,3.2015621187164243
InvDesFlow-AL-DPO,SrAl2Au3_relaxed.cif,0.000113748014,-1.1353539738866136,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAl2Au3_relaxed.cif,-0.6637387,SrAl2Au3,7.0,5.0
InvDesFlow-AL-DPO,Sm2Mg3Ru2_relaxed.cif,-0.00022092834,-7.04524570776783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Mg3Ru2_relaxed.cif,-0.19386442,Sm2Mg3Ru2,5.142857142857143,1.2453996981544782
InvDesFlow-AL-DPO,Sm3Tl3Zn2Hg_relaxed.cif,-0.0009906217,-3.9592820062700494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Tl3Zn2Hg_relaxed.cif,-0.37588662,Sm3Tl3Zn2Hg,5.333333333333333,2.0548046676563256
InvDesFlow-AL-DPO,SmDyCN_relaxed.cif,-0.0010716245,-1.4425651635487968e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyCN_relaxed.cif,-1.0333986,SmDyCN,6.0,0.0
InvDesFlow-AL-DPO,SrLa7Co2_relaxed.cif,-0.00079407915,-5.58899127967529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa7Co2_relaxed.cif,-0.08591016,SrLa7Co2,2.5,3.2015621187164243
InvDesFlow-AL-DPO,Sr2InBi5Pb_relaxed.cif,0.0014958642,-0.0069116387211128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2InBi5Pb_relaxed.cif,-0.41884196,Sr2InBi5Pb,9.38888888888889,2.6695586170519916
InvDesFlow-AL-DPO,ScHOs2Rh_relaxed.cif,-0.0031648576,-1.504338291919981e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHOs2Rh_relaxed.cif,-0.31375515,ScHOs2Rh,2.0,1.0954451150103321
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InvDesFlow-AL-DPO,RbTl7_relaxed.cif,-0.00032240152,-0.0465071871184041,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl7_relaxed.cif,-0.052011892,RbTl7,4.375,2.027159342528357
InvDesFlow-AL-DPO,SmTmP2_relaxed.cif,-0.00071126595,-9.243464357956164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmP2_relaxed.cif,-1.5743415,SmTmP2,6.0,0.0
InvDesFlow-AL-DPO,SrLiCu_relaxed.cif,-0.0019894391,-1.0923390388229485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiCu_relaxed.cif,-0.055712447,SrLiCu,6.333333333333333,1.4907119849998598
InvDesFlow-AL-DPO,SmHoErCdN_relaxed.cif,-0.0022394806,-9.403605419419969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoErCdN_relaxed.cif,-0.90056384,SmHoErCdN,4.8,3.919183588453085
InvDesFlow-AL-DPO,ScTiCuPd8Au_relaxed.cif,-0.00025457516,-9.714380485033989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTiCuPd8Au_relaxed.cif,-0.51624405,ScTiCuPd8Au,9.666666666666666,2.3213980461973533
InvDesFlow-AL-DPO,SrCa(CdHg2)2_relaxed.cif,-0.0026341006,4.197801528722581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa(CdHg2)2_relaxed.cif,-0.38580406,SrCa(CdHg2)2,8.0,0.0
InvDesFlow-AL-DPO,SmDyTm4Sc_relaxed.cif,-0.00078749657,-0.214411056645509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyTm4Sc_relaxed.cif,0.007462725,SmDyTm4Sc,11.928571428571429,0.25753937681885636
InvDesFlow-AL-DPO,RbPdF3_relaxed.cif,-0.0005622171,-1.676644844523659e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbPdF3_relaxed.cif,-2.134968,RbPdF3,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrLa2Ni_relaxed.cif,-0.0011806786,-0.3305792866124822,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLa2Ni_relaxed.cif,-0.11544037,SrLa2Ni,4.5,3.278719262151
InvDesFlow-AL-DPO,SrCe2CuS4_relaxed.cif,0.0008710325,-0.0401234474786611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCe2CuS4_relaxed.cif,-1.99733,SrCe2CuS4,3.875,2.2043990110685496
InvDesFlow-AL-DPO,Sr2FeO4_relaxed.cif,-0.0020168796,-6.310716174544606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2FeO4_relaxed.cif,-2.5536957,Sr2FeO4,3.142857142857143,1.9587584572574415
InvDesFlow-AL-DPO,RbNaCuI4_relaxed.cif,0.99788547,-0.2797066161656388,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaCuI4_relaxed.cif,-1.0172046,RbNaCuI4,2.857142857142857,2.4743582965269675
InvDesFlow-AL-DPO,Sm2ZnRh_relaxed.cif,-5.3476542e-05,-5.979943684641118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ZnRh_relaxed.cif,-0.55443835,Sm2ZnRh,5.75,2.165063509461097
InvDesFlow-AL-DPO,Sn3Pb6Au_relaxed.cif,0.00017933547,-2.7405322409528227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3Pb6Au_relaxed.cif,-0.069609724,Sn3Pb6Au,3.7,2.7946377224964243
InvDesFlow-AL-DPO,RbNa2Tl4Sn_relaxed.cif,0.00049427897,-4.87591855369493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa2Tl4Sn_relaxed.cif,-0.13327284,RbNa2Tl4Sn,5.75,1.984313483298443
InvDesFlow-AL-DPO,Sm5ErTm4_relaxed.cif,-0.00038409233,-0.4126893325981592,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm5ErTm4_relaxed.cif,0.019397646,Sm5ErTm4,12.0,0.0
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InvDesFlow-AL-DPO,Sc5Co4Hg_relaxed.cif,-0.0010485724,2.8827544274822383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc5Co4Hg_relaxed.cif,-0.3955332,Sc5Co4Hg,7.6,2.1540659228538015
InvDesFlow-AL-DPO,SrLiMgCu_relaxed.cif,-0.0025420822,-9.915532237960208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiMgCu_relaxed.cif,-0.07484027,SrLiMgCu,6.5,0.8660254037844386
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InvDesFlow-AL-DPO,SrNdCu2_relaxed.cif,-0.0008497909,-5.1968049720081547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrNdCu2_relaxed.cif,-0.054370448,SrNdCu2,8.0,0.0
InvDesFlow-AL-DPO,S3I_relaxed.cif,1.0003276,-0.3987839799902945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/S3I_relaxed.cif,-0.45578215,S3I,1.5,0.5
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InvDesFlow-AL-DPO,Sm2ZrB2Ru5_relaxed.cif,-0.0011539906,-2.0064537483155733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2ZrB2Ru5_relaxed.cif,-0.44196728,Sm2ZrB2Ru5,5.8,4.1182520563948
InvDesFlow-AL-DPO,Sr4LiPd_relaxed.cif,0.0019966327,-0.6793668169282399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4LiPd_relaxed.cif,-0.23291275,Sr4LiPd,4.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,SrBe2O3_relaxed.cif,1.0006697,-1.4048463487148684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrBe2O3_relaxed.cif,-3.042563,SrBe2O3,2.8333333333333335,1.0671873729054748
InvDesFlow-AL-DPO,SmHoFe4_relaxed.cif,-0.0003260374,-1.0621553610702421e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoFe4_relaxed.cif,-0.045384645,SmHoFe4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Sr2Hf2Pt3_relaxed.cif,-0.0008580163,-0.4705105080040307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Hf2Pt3_relaxed.cif,-0.9772444,Sr2Hf2Pt3,5.142857142857143,1.4568627181693672
InvDesFlow-AL-DPO,Sm3HoP4_relaxed.cif,-0.0011753365,-1.050140712442e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3HoP4_relaxed.cif,-1.5504391,Sm3HoP4,6.0,0.0
InvDesFlow-AL-DPO,ReW7_relaxed.cif,4.656613e-07,-1.2997598268441706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReW7_relaxed.cif,0.010919005,ReW7,4.5,4.330127018922194
InvDesFlow-AL-DPO,Sr3InHg_relaxed.cif,-0.0018400252,-0.4173664883541509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3InHg_relaxed.cif,-0.3635723,Sr3InHg,9.6,3.4985711369071804
InvDesFlow-AL-DPO,Sr2LiAlAu2_relaxed.cif,-0.0016217083,-7.325704699524848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiAlAu2_relaxed.cif,-0.6273616,Sr2LiAlAu2,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,SnHg3I4_relaxed.cif,0.0010778047,-0.2404451389079823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnHg3I4_relaxed.cif,-0.43430302,SnHg3I4,3.375,2.341874249399399
InvDesFlow-AL-DPO,Sc4NiAg2Pd_relaxed.cif,-0.00019067526,-1.179711580080718e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4NiAg2Pd_relaxed.cif,-0.44332027,Sc4NiAg2Pd,8.0,0.0
InvDesFlow-AL-DPO,SmEr3(CdHg)2_relaxed.cif,-0.0011085384,-0.4185297611405711,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEr3(CdHg)2_relaxed.cif,-0.35977447,SmEr3(CdHg)2,7.0,3.0
InvDesFlow-AL-DPO,SrPr3_relaxed.cif,-0.0008854158,-4.5961508114984624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPr3_relaxed.cif,0.03626454,SrPr3,12.0,0.0
InvDesFlow-AL-DPO,SrEuAgPt_relaxed.cif,-0.0010491721,-4.966685808821961e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrEuAgPt_relaxed.cif,-0.6172786,SrEuAgPt,8.0,0.0
InvDesFlow-AL-DPO,Sr2LaInSe5_relaxed.cif,1.0003309,-0.0915026975650296,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LaInSe5_relaxed.cif,-1.7368635,Sr2LaInSe5,3.5555555555555554,2.3622546250521443
InvDesFlow-AL-DPO,ScTaNi2_relaxed.cif,-4.5459718e-05,-1.3254347294007294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTaNi2_relaxed.cif,-0.2616214,ScTaNi2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Sr3Tb3SnSe8_relaxed.cif,1.0007386,-8.749480677129449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Tb3SnSe8_relaxed.cif,-1.9992437,Sr3Tb3SnSe8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Sr4Ho2TlTe5_relaxed.cif,0.99958646,-3.4778518115177954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Ho2TlTe5_relaxed.cif,-1.4928545,Sr4Ho2TlTe5,6.0,0.0
InvDesFlow-AL-DPO,Sc(FeP)2_relaxed.cif,-0.0007935576,-2.3649345539376945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc(FeP)2_relaxed.cif,-0.94076633,Sc(FeP)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,SmTmAg2_relaxed.cif,-0.00022949278,-4.695233032903196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTmAg2_relaxed.cif,-0.3024224,SmTmAg2,8.0,0.0
InvDesFlow-AL-DPO,RbScSn3Br10_relaxed.cif,0.99912524,-0.2750173604544172,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbScSn3Br10_relaxed.cif,-1.5141243,RbScSn3Br10,2.533333333333333,1.7461067804945059
InvDesFlow-AL-DPO,Sc2HgOs_relaxed.cif,0.00039914995,-1.0675913241119349e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2HgOs_relaxed.cif,-0.44293556,Sc2HgOs,7.0,3.3166247903554
InvDesFlow-AL-DPO,Sr2Hg5Au3_relaxed.cif,-0.0005763918,-0.3838812012000733,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Hg5Au3_relaxed.cif,-0.39925915,Sr2Hg5Au3,5.6,2.1540659228538015
InvDesFlow-AL-DPO,Sm2DyMgHg4_relaxed.cif,-0.001984205,-8.404957731672518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2DyMgHg4_relaxed.cif,-0.4536364,Sm2DyMgHg4,8.0,0.0
InvDesFlow-AL-DPO,SrBr3_relaxed.cif,0.99801576,-0.1167175125553149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrBr3_relaxed.cif,-1.8900794,SrBr3,5.0,1.224744871391589
InvDesFlow-AL-DPO,RbScBS4_relaxed.cif,0.99993455,-3.227667141709532,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbScBS4_relaxed.cif,-1.4677447,RbScBS4,3.7142857142857144,2.9137254363387344
InvDesFlow-AL-DPO,Sr6LiAu_relaxed.cif,-0.0011198744,-7.349154030767473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr6LiAu_relaxed.cif,-0.27526462,Sr6LiAu,3.0,1.7320508075688772
InvDesFlow-AL-DPO,Sr(GaP)2_relaxed.cif,0.00093956664,-2.863408569955594,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(GaP)2_relaxed.cif,-0.6818533,Sr(GaP)2,5.6,3.2000000000000006
InvDesFlow-AL-DPO,Ru3Pt7Rh2_relaxed.cif,-0.0009362437,-7.501003043259301e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Ru3Pt7Rh2_relaxed.cif,-0.021145657,Ru3Pt7Rh2,12.0,0.0
InvDesFlow-AL-DPO,Sr2Tl6AsPt_relaxed.cif,0.000587292,-0.1597378578428051,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Tl6AsPt_relaxed.cif,-0.3834536,Sr2Tl6AsPt,3.1,2.1656407827707715
InvDesFlow-AL-DPO,SrLi2(ZnP)2_relaxed.cif,0.99856913,-1.0669260935625805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2(ZnP)2_relaxed.cif,-0.7127037,SrLi2(ZnP)2,6.0,1.3093073414159542
InvDesFlow-AL-DPO,Sn3Pd4_relaxed.cif,0.00047692657,-9.092397638068488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3Pd4_relaxed.cif,-0.52583385,Sn3Pd4,8.0,0.0
InvDesFlow-AL-DPO,SmDyAgRh_relaxed.cif,-0.00071602315,-6.515993416300051e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDyAgRh_relaxed.cif,-0.5177332,SmDyAgRh,8.0,0.0
InvDesFlow-AL-DPO,ScGaFe_relaxed.cif,-0.00053270534,-0.0350231306097641,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScGaFe_relaxed.cif,-0.45889476,ScGaFe,7.5,3.8188130791298667
InvDesFlow-AL-DPO,SmFeReSi2_relaxed.cif,-0.0008250475,-0.1052069870158243,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmFeReSi2_relaxed.cif,-0.57246244,SmFeReSi2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sr2InP_relaxed.cif,-0.0017796867,-1.671767337072251,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2InP_relaxed.cif,-0.84806454,Sr2InP,4.5,1.5
InvDesFlow-AL-DPO,Sr4TaN5_relaxed.cif,1.0002612,-0.0387200870120085,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4TaN5_relaxed.cif,-1.1584622,Sr4TaN5,2.6,1.6248076809271923
InvDesFlow-AL-DPO,SmEu2Lu_relaxed.cif,-0.00052850693,-5.098859480582639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEu2Lu_relaxed.cif,0.013416812,SmEu2Lu,12.0,0.0
InvDesFlow-AL-DPO,RbNaNb2Se5_relaxed.cif,0.9982803,-1.02642612294075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaNb2Se5_relaxed.cif,-1.2472974,RbNaNb2Se5,3.2222222222222223,1.617802197617893
InvDesFlow-AL-DPO,RbNbNiSe3_relaxed.cif,0.0017569177,-1.32667786312441,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNbNiSe3_relaxed.cif,-1.0372717,RbNbNiSe3,4.0,3.2145502536643185
InvDesFlow-AL-DPO,Sr5Pd_relaxed.cif,0.00054076314,-7.320242432654402e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr5Pd_relaxed.cif,-0.24938092,Sr5Pd,3.6666666666666665,2.924988129130708
InvDesFlow-AL-DPO,SmTlCu_relaxed.cif,-0.0003065914,-1.4214694666206344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTlCu_relaxed.cif,-0.24934167,SmTlCu,6.0,4.242640687119285
InvDesFlow-AL-DPO,SrCaGa_relaxed.cif,-0.0017417744,-3.2341927964047054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaGa_relaxed.cif,-0.30120847,SrCaGa,3.3333333333333335,0.4714045207910317
InvDesFlow-AL-DPO,SmAlPd_relaxed.cif,0.00018573552,-1.3840948528286736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmAlPd_relaxed.cif,-0.76962304,SmAlPd,6.0,1.8257418583505538
InvDesFlow-AL-DPO,Sr3Ir_relaxed.cif,-0.0010330677,-3.0926057609081186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Ir_relaxed.cif,-0.15466687,Sr3Ir,3.0,1.8708286933869707
InvDesFlow-AL-DPO,SrMnIn3_relaxed.cif,-0.0016897134,9.209682984267904e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMnIn3_relaxed.cif,-0.14217079,SrMnIn3,5.4,4.029888335921977
InvDesFlow-AL-DPO,ScCdPd2_relaxed.cif,-2.9098243e-05,-5.9504023183666494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScCdPd2_relaxed.cif,-0.7128942,ScCdPd2,8.0,0.0
InvDesFlow-AL-DPO,Sm3Ho3Sn2_relaxed.cif,0.0006322302,-6.065737366327022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Ho3Sn2_relaxed.cif,-0.4511147,Sm3Ho3Sn2,12.0,0.0
InvDesFlow-AL-DPO,Sc2Al3Pt_relaxed.cif,-0.0002239123,-1.081184812754766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Al3Pt_relaxed.cif,-0.8453376,Sc2Al3Pt,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Sm2Ga_relaxed.cif,-0.00084844604,-7.051899223985033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ga_relaxed.cif,-0.3864519,Sm2Ga,4.666666666666667,2.8674417556808756
InvDesFlow-AL-DPO,S2F7_relaxed.cif,1.0007144,-1.126295279813857,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/S2F7_relaxed.cif,-1.9731253,S2F7,1.5555555555555556,1.11665284679121
InvDesFlow-AL-DPO,SmGa4Pt5Au_relaxed.cif,-0.0005559847,-0.022481787377566,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmGa4Pt5Au_relaxed.cif,-0.73304725,SmGa4Pt5Au,6.636363636363637,2.4962782214083603
InvDesFlow-AL-DPO,SrLaCdAgRh2_relaxed.cif,-0.00066591427,-0.4644760838476408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLaCdAgRh2_relaxed.cif,-0.32856667,SrLaCdAgRh2,5.833333333333333,1.9507833184532708
InvDesFlow-AL-DPO,RbNaSnBi_relaxed.cif,0.0005249679,-0.2438998103298276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNaSnBi_relaxed.cif,-0.35353452,RbNaSnBi,5.75,1.7853571071357126
InvDesFlow-AL-DPO,SmCuPd_relaxed.cif,-0.00083196163,-0.8748555981893141,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCuPd_relaxed.cif,-0.56244016,SmCuPd,6.0,4.242640687119285
InvDesFlow-AL-DPO,SrNdSmYSe4_relaxed.cif,0.0007742159,-9.364159866331937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrNdSmYSe4_relaxed.cif,-2.0648484,SrNdSmYSe4,6.0,0.0
InvDesFlow-AL-DPO,Sr3Au2_relaxed.cif,-0.0007766709,-8.144350076639689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Au2_relaxed.cif,-0.68656147,Sr3Au2,6.4,2.5768197453450252
InvDesFlow-AL-DPO,SrCa(GaPt)2_relaxed.cif,-0.0010108016,-5.150227978307487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa(GaPt)2_relaxed.cif,-0.893891,SrCa(GaPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sr2NiP_relaxed.cif,-0.0009238459,-0.1240971558670448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2NiP_relaxed.cif,-0.7343435,Sr2NiP,3.0,1.7320508075688772
InvDesFlow-AL-DPO,ScTiPt2_relaxed.cif,-0.0004123822,-0.7833678630293308,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTiPt2_relaxed.cif,-1.0282313,ScTiPt2,8.0,0.0
InvDesFlow-AL-DPO,Sr2Li2Fe5O9_relaxed.cif,0.9980724,-1.6199997589457646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Li2Fe5O9_relaxed.cif,-2.0451622,Sr2Li2Fe5O9,3.111111111111111,1.048220125784067
InvDesFlow-AL-DPO,SrLaPrC_relaxed.cif,-0.0019875616,-4.073771886388689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLaPrC_relaxed.cif,-0.09618094,SrLaPrC,4.5,1.5
InvDesFlow-AL-DPO,SrDyHg2_relaxed.cif,-0.0018911846,-3.378472823400813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrDyHg2_relaxed.cif,-0.52665687,SrDyHg2,8.5,0.5
InvDesFlow-AL-DPO,SrCdH7Ir2_relaxed.cif,0.99210405,-0.1583294041944658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCdH7Ir2_relaxed.cif,-0.42999583,SrCdH7Ir2,2.5454545454545454,3.0855568633594803
InvDesFlow-AL-DPO,Si2Rh5_relaxed.cif,0.00032116473,-0.0235962027128642,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Si2Rh5_relaxed.cif,-0.52709806,Si2Rh5,4.642857142857143,2.3178543913697074
InvDesFlow-AL-DPO,Sr2CaTb2SmSe6_relaxed.cif,0.9995178,-6.722378570929989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2CaTb2SmSe6_relaxed.cif,-2.112489,Sr2CaTb2SmSe6,6.0,0.0
InvDesFlow-AL-DPO,Sn2BrF3_relaxed.cif,0.9997686,-1.945208726022815,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2BrF3_relaxed.cif,-2.2056165,Sn2BrF3,3.5,1.707825127659933
InvDesFlow-AL-DPO,RbZnCd2_relaxed.cif,-0.0019852147,-0.0388458321711795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZnCd2_relaxed.cif,-0.1139676,RbZnCd2,7.25,2.165063509461097
InvDesFlow-AL-DPO,RbMnCoTe3_relaxed.cif,0.00097057596,-7.365667605528266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMnCoTe3_relaxed.cif,-0.5557226,RbMnCoTe3,4.833333333333333,2.1147629234082532
InvDesFlow-AL-DPO,SmDy2YTe4_relaxed.cif,-9.94578e-05,-0.901465461350898,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy2YTe4_relaxed.cif,-1.4834974,SmDy2YTe4,6.0,0.0
InvDesFlow-AL-DPO,ScHIrRu2_relaxed.cif,-0.0019046329,-1.0166703347289101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScHIrRu2_relaxed.cif,-0.38739127,ScHIrRu2,4.8,3.9191835884530852
InvDesFlow-AL-DPO,SnH13SN3_relaxed.cif,1.0011219,-0.0594871640292173,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnH13SN3_relaxed.cif,-0.45682055,SnH13SN3,1.6666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Sr2LiScH6_relaxed.cif,0.99821246,-3.9073812902180114,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2LiScH6_relaxed.cif,-0.6252021,Sr2LiScH6,4.8,3.919183588453085
InvDesFlow-AL-DPO,ScFeP2Ru_relaxed.cif,-0.00082099065,-0.1511826897255684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScFeP2Ru_relaxed.cif,-0.93185997,ScFeP2Ru,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm2MoPdO6_relaxed.cif,1.0007433,-0.117297556196526,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2MoPdO6_relaxed.cif,-2.6841245,Sm2MoPdO6,3.0,1.7320508075688772
InvDesFlow-AL-DPO,Sr3Mo3F14_relaxed.cif,1.0006969,-9.675461907914092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Mo3F14_relaxed.cif,-3.4093306,Sr3Mo3F14,2.8,1.9390719429665317
InvDesFlow-AL-DPO,RbScBr4_relaxed.cif,0.99855137,-0.1610564423379162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbScBr4_relaxed.cif,-2.0882685,RbScBr4,2.8333333333333335,1.9930434571835662
InvDesFlow-AL-DPO,RbSmF4_relaxed.cif,0.99950385,-8.994724904899169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSmF4_relaxed.cif,-3.9831343,RbSmF4,4.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Sr4Li7Se3O5_relaxed.cif,0.99829674,-0.0491692212647103,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4Li7Se3O5_relaxed.cif,-2.2170148,Sr4Li7Se3O5,2.473684210526316,1.0447070126989058
InvDesFlow-AL-DPO,Sc2Ni3Au_relaxed.cif,-0.00012651831,-2.5919159566910586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Ni3Au_relaxed.cif,-0.56362224,Sc2Ni3Au,7.0,2.886751345948129
InvDesFlow-AL-DPO,Sn3Hg5Cl12_relaxed.cif,1.0013746,-0.0959774167250338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn3Hg5Cl12_relaxed.cif,-1.1180205,Sn3Hg5Cl12,1.55,0.7399324293474372
InvDesFlow-AL-DPO,Sm3(MgIn)2_relaxed.cif,-0.00026068836,-6.877028793068762e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3(MgIn)2_relaxed.cif,-0.33646306,Sm3(MgIn)2,6.857142857142857,4.549052379454474
InvDesFlow-AL-DPO,Sr(SnAu3)2_relaxed.cif,0.0016198829,-3.935853697669542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(SnAu3)2_relaxed.cif,-0.31035042,Sr(SnAu3)2,7.555555555555555,2.0608041101101566
InvDesFlow-AL-DPO,Sc2BeNi3Ir2_relaxed.cif,-0.0005012043,-1.589211732566355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2BeNi3Ir2_relaxed.cif,-0.61294305,Sc2BeNi3Ir2,6.875,1.3635890143294642
InvDesFlow-AL-DPO,SnSe19_relaxed.cif,1.0010885,-0.2192782907298772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnSe19_relaxed.cif,-0.43110785,SnSe19,2.0,0.31622776601683794
InvDesFlow-AL-DPO,Sc3Ga7Sn2_relaxed.cif,-0.00078080595,-9.423301878400261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Ga7Sn2_relaxed.cif,-0.45390815,Sc3Ga7Sn2,7.75,2.277608394786075
InvDesFlow-AL-DPO,RbTl3Hg4F12_relaxed.cif,1.0004551,-0.2513543750348394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl3Hg4F12_relaxed.cif,-1.9427773,RbTl3Hg4F12,2.65,1.6815171720800235
InvDesFlow-AL-DPO,RuW_relaxed.cif,-0.001244057,-6.939848966407003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RuW_relaxed.cif,-0.06721988,RuW,12.0,0.0
InvDesFlow-AL-DPO,SmZr2Ir2Rh_relaxed.cif,-0.0010521933,-0.4614697003546354,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmZr2Ir2Rh_relaxed.cif,-0.7832905,SmZr2Ir2Rh,7.333333333333333,0.9428090415820634
InvDesFlow-AL-DPO,RbLiSnHgF6_relaxed.cif,0.9985198,-0.2671774409529469,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiSnHgF6_relaxed.cif,-2.5476205,RbLiSnHgF6,2.3,1.6155494421403511
InvDesFlow-AL-DPO,ScNi4Pd_relaxed.cif,-0.000100355595,-6.680839622195055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScNi4Pd_relaxed.cif,-0.41450554,ScNi4Pd,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Sm3TlCo_relaxed.cif,-0.00054010376,-0.4240714591961484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3TlCo_relaxed.cif,-0.22805819,Sm3TlCo,4.8,3.919183588453085
InvDesFlow-AL-DPO,ReAg4Pt3N8_relaxed.cif,-0.00046285242,-0.0069537801495284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReAg4Pt3N8_relaxed.cif,0.6016654,ReAg4Pt3N8,3.1875,1.1301963325015703
InvDesFlow-AL-DPO,SiH5OF8_relaxed.cif,1.0003669,-6.183104178581689,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiH5OF8_relaxed.cif,-2.2416842,SiH5OF8,1.3333333333333333,0.7888106377466154
InvDesFlow-AL-DPO,Re5SiNi2_relaxed.cif,-0.001475051,-0.082152212561059,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re5SiNi2_relaxed.cif,-0.15452151,Re5SiNi2,7.625,2.912795049432761
InvDesFlow-AL-DPO,Sr3ErTm3Te8_relaxed.cif,0.9996712,1.9045472533215063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3ErTm3Te8_relaxed.cif,-1.695468,Sr3ErTm3Te8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,SmHgPb2_relaxed.cif,-0.0024011545,-0.4695702203214975,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHgPb2_relaxed.cif,-0.34256494,SmHgPb2,12.0,0.0
InvDesFlow-AL-DPO,Sr2InAg_relaxed.cif,-0.0020290911,-0.4701208363509621,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2InAg_relaxed.cif,-0.28510234,Sr2InAg,4.75,0.4330127018922193
InvDesFlow-AL-DPO,SmYTmCdN_relaxed.cif,-0.0022727177,-9.44395635219326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYTmCdN_relaxed.cif,-0.90646195,SmYTmCdN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Sm(AsRu)2_relaxed.cif,-0.0013469085,-3.42418814868671e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(AsRu)2_relaxed.cif,-0.7526009,Sm(AsRu)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,SrMg(InHg2)2_relaxed.cif,-0.0013110563,-0.6042539222735528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrMg(InHg2)2_relaxed.cif,-0.28751624,SrMg(InHg2)2,6.5,1.5
InvDesFlow-AL-DPO,RbZn2WO6_relaxed.cif,0.9981911,-0.0311320759618135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZn2WO6_relaxed.cif,-1.9415127,RbZn2WO6,3.4,1.4966629547095767
InvDesFlow-AL-DPO,Sc3NiSn3Bi2_relaxed.cif,-9.9439174e-05,-0.0276002840013358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3NiSn3Bi2_relaxed.cif,-0.53353333,Sc3NiSn3Bi2,4.555555555555555,1.892154040658489
InvDesFlow-AL-DPO,SmHo5_relaxed.cif,-0.0006761886,-0.3700069147347801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo5_relaxed.cif,0.01818338,SmHo5,12.0,0.0
InvDesFlow-AL-DPO,SmHoErAg_relaxed.cif,0.00046082586,-5.7634081464737406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoErAg_relaxed.cif,-0.19555534,SmHoErAg,7.0,3.3166247903554
InvDesFlow-AL-DPO,SmTlCu2_relaxed.cif,8.752942e-05,-0.287502701982568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTlCu2_relaxed.cif,-0.21602356,SmTlCu2,5.25,3.6996621467371855
InvDesFlow-AL-DPO,RbTlIn4_relaxed.cif,-0.0017624944,-6.637444819060792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlIn4_relaxed.cif,-0.115164295,RbTlIn4,7.0,4.281744192888376
InvDesFlow-AL-DPO,Sr2(Cd5Hg)3_relaxed.cif,-0.0019185245,-0.0532409736598847,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2(Cd5Hg)3_relaxed.cif,-0.18622895,Sr2(Cd5Hg)3,6.25,1.4097872179871684
InvDesFlow-AL-DPO,Sc7Cd3_relaxed.cif,-0.0010389052,-5.555153230539288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc7Cd3_relaxed.cif,-0.16635013,Sc7Cd3,8.0,4.8166378315169185
InvDesFlow-AL-DPO,SrInOsO6_relaxed.cif,0.003961213,-0.0706960653868215,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrInOsO6_relaxed.cif,-2.1455173,SrInOsO6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,Sc3Tl2Pb_relaxed.cif,-0.0012343973,-4.8595713833316776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Tl2Pb_relaxed.cif,-0.32607204,Sc3Tl2Pb,12.0,0.0
InvDesFlow-AL-DPO,Sn5Pd7Pt2_relaxed.cif,0.00020026788,-0.0297043016992861,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn5Pd7Pt2_relaxed.cif,-0.4959153,Sn5Pd7Pt2,7.428571428571429,1.761261143705422
InvDesFlow-AL-DPO,RbP(H2Cl)2_relaxed.cif,0.9988936,-0.4041461788593423,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbP(H2Cl)2_relaxed.cif,-0.84581006,RbP(H2Cl)2,2.5,2.29128784747792
InvDesFlow-AL-DPO,SrAl(GaAg2)2_relaxed.cif,-0.00040632486,-0.8338528884774717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAl(GaAg2)2_relaxed.cif,-0.21971929,SrAl(GaAg2)2,5.75,2.8613807855648994
InvDesFlow-AL-DPO,SrAgB2SeO7_relaxed.cif,1.0000709,-0.1370097358335408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAgB2SeO7_relaxed.cif,-2.1635194,SrAgB2SeO7,1.8333333333333333,1.0671873729054748
InvDesFlow-AL-DPO,Sr2MgIO6_relaxed.cif,0.9963722,-6.025072408214415,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgIO6_relaxed.cif,-2.4163795,Sr2MgIO6,3.0,1.5491933384829668
InvDesFlow-AL-DPO,SrCdInRh_relaxed.cif,3.5390258e-07,-0.5272143873872414,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCdInRh_relaxed.cif,-0.41895702,SrCdInRh,5.0,2.345207879911715
InvDesFlow-AL-DPO,Sr3Bi4O9_relaxed.cif,0.9997654,-0.6126177805497058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3Bi4O9_relaxed.cif,-2.0903459,Sr3Bi4O9,2.5625,1.3213984069916234
InvDesFlow-AL-DPO,ScTlAgPd_relaxed.cif,-0.00038720667,-0.4474499890760465,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScTlAgPd_relaxed.cif,-0.41728833,ScTlAgPd,12.0,0.0
InvDesFlow-AL-DPO,Sc4NiH5_relaxed.cif,-0.0018234923,-1.2917686919229925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4NiH5_relaxed.cif,-0.66037035,Sc4NiH5,3.3,1.676305461424021
InvDesFlow-AL-DPO,RbZn2AsCl8_relaxed.cif,0.99725735,-0.2644208880731679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbZn2AsCl8_relaxed.cif,-1.536602,RbZn2AsCl8,2.8333333333333335,1.674979270186815
InvDesFlow-AL-DPO,Sb2AuSe5_relaxed.cif,0.99779546,-0.6652514895714119,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sb2AuSe5_relaxed.cif,-0.25989932,Sb2AuSe5,2.3125,1.2103072956898178
InvDesFlow-AL-DPO,Sm2Ga2Au_relaxed.cif,6.7293644e-05,-8.166743369845424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Ga2Au_relaxed.cif,-0.7240497,Sm2Ga2Au,5.4,3.4985711369071804
InvDesFlow-AL-DPO,SmYCuIr_relaxed.cif,0.00069001317,-0.1283299251516866,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmYCuIr_relaxed.cif,-0.56277645,SmYCuIr,5.25,1.7853571071357126
InvDesFlow-AL-DPO,SrCaAg_relaxed.cif,-0.0009358153,-6.8724662816973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCaAg_relaxed.cif,-0.27865252,SrCaAg,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Re5Ni_relaxed.cif,-0.0018350035,-0.03843626260834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re5Ni_relaxed.cif,-0.058194444,Re5Ni,12.0,0.0
InvDesFlow-AL-DPO,SrAu5Br14_relaxed.cif,0.0006580129,-0.0253562223567221,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAu5Br14_relaxed.cif,-0.8500098,SrAu5Br14,2.05,1.532155344604456
InvDesFlow-AL-DPO,Sc3CoAg2_relaxed.cif,0.0003052354,-8.93400085117561e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3CoAg2_relaxed.cif,-0.29836386,Sc3CoAg2,10.333333333333334,1.699673171197595
InvDesFlow-AL-DPO,ScInAg4_relaxed.cif,-0.0008417368,-0.0187639266080771,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInAg4_relaxed.cif,-0.17619891,ScInAg4,11.666666666666666,0.74535599249993
InvDesFlow-AL-DPO,ScAgPdRh_relaxed.cif,-0.0006065257,-1.221716665659729,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAgPdRh_relaxed.cif,-0.6202842,ScAgPdRh,8.0,0.0
InvDesFlow-AL-DPO,RbNa7In11Pb_relaxed.cif,-0.0015396625,-0.5562971597212459,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbNa7In11Pb_relaxed.cif,-0.14182556,RbNa7In11Pb,6.3,1.5524174696260022
InvDesFlow-AL-DPO,RbMnBr4_relaxed.cif,0.9972979,-1.3917254548029578e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbMnBr4_relaxed.cif,-1.4936264,RbMnBr4,2.8333333333333335,2.544056253745625
InvDesFlow-AL-DPO,SrGaSb_relaxed.cif,-8.267164e-05,-0.9324130264325684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrGaSb_relaxed.cif,-0.7559773,SrGaSb,6.0,4.242640687119285
InvDesFlow-AL-DPO,Sc2Ti8As_relaxed.cif,-0.0005997047,-1.1112139655480262e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2Ti8As_relaxed.cif,-0.19745168,Sc2Ti8As,10.363636363636363,1.3666633071248098
InvDesFlow-AL-DPO,ScSnHg2_relaxed.cif,-0.0017207488,-1.9562222293909752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScSnHg2_relaxed.cif,-0.28639087,ScSnHg2,12.0,0.0
InvDesFlow-AL-DPO,Sr2Cr2Sn2C_relaxed.cif,0.0007569641,-1.2386768100469792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2Cr2Sn2C_relaxed.cif,0.027943596,Sr2Cr2Sn2C,2.0,0.7559289460184544
InvDesFlow-AL-DPO,SmBiPd_relaxed.cif,-0.0010461286,-5.603198638387624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmBiPd_relaxed.cif,-0.82735395,SmBiPd,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,SrCa2DySe4_relaxed.cif,0.99231136,-7.651603381104746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa2DySe4_relaxed.cif,-2.1494398,SrCa2DySe4,6.0,0.0
InvDesFlow-AL-DPO,SrBi2OsO6_relaxed.cif,-0.00039137155,-2.8861955007132285,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrBi2OsO6_relaxed.cif,-1.8807026,SrBi2OsO6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Sm(FeSi)2_relaxed.cif,-0.00056698546,-7.864981839212778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(FeSi)2_relaxed.cif,-0.6379281,Sm(FeSi)2,6.4,4.800000000000001
InvDesFlow-AL-DPO,SmTm2Ir_relaxed.cif,-0.0008095689,-0.6594761596604279,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmTm2Ir_relaxed.cif,-0.59453833,SmTm2Ir,4.0,2.345207879911715
InvDesFlow-AL-DPO,Sc4SnPbN_relaxed.cif,-0.0022349842,-1.1983536176806925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4SnPbN_relaxed.cif,-1.0503482,Sc4SnPbN,4.285714285714286,3.3685217493004562
InvDesFlow-AL-DPO,Sc2TlCu_relaxed.cif,-0.0010392293,-0.3491846260922187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2TlCu_relaxed.cif,-0.2599092,Sc2TlCu,7.0,1.0
InvDesFlow-AL-DPO,SiAg(PAu)2_relaxed.cif,1.0026273,-0.1612874605297329,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SiAg(PAu)2_relaxed.cif,-0.034971118,SiAg(PAu)2,2.6666666666666665,0.7453559924999298
InvDesFlow-AL-DPO,SmDy3ErTm2_relaxed.cif,-0.00068439916,-0.3398065939742081,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy3ErTm2_relaxed.cif,0.015740335,SmDy3ErTm2,12.0,0.0
InvDesFlow-AL-DPO,ScInHgAu_relaxed.cif,-0.0006109327,-8.768982954542422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScInHgAu_relaxed.cif,-0.44910896,ScInHgAu,8.0,0.0
InvDesFlow-AL-DPO,SrCd2In3Ga_relaxed.cif,-0.0021398067,-9.321671761322409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCd2In3Ga_relaxed.cif,-0.25818294,SrCd2In3Ga,5.0,2.5634797778466227
InvDesFlow-AL-DPO,SrLi2TlPb_relaxed.cif,0.00057497993,-0.011921750717099,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2TlPb_relaxed.cif,-0.3517846,SrLi2TlPb,4.2,3.7094473981982814
InvDesFlow-AL-DPO,Sr2TmMoO6_relaxed.cif,0.99950016,7.93644175959501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TmMoO6_relaxed.cif,-3.1517959,Sr2TmMoO6,3.2,1.9390719429665315
InvDesFlow-AL-DPO,Sm2Zn2Ru_relaxed.cif,0.001045771,-7.425352128990844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2Zn2Ru_relaxed.cif,-0.33604306,Sm2Zn2Ru,4.8,2.1354156504062622
InvDesFlow-AL-DPO,ScPbSe2_relaxed.cif,0.9986383,-0.9418214981737694,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScPbSe2_relaxed.cif,-1.2897758,ScPbSe2,4.5,1.5
InvDesFlow-AL-DPO,ScMoF6_relaxed.cif,1.0009079,-1.1891981724961775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScMoF6_relaxed.cif,-3.54723,ScMoF6,3.0,1.7320508075688772
InvDesFlow-AL-DPO,ScIn10Ag3_relaxed.cif,-0.0003097467,-0.305446685851225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScIn10Ag3_relaxed.cif,-0.10677579,ScIn10Ag3,7.214285714285714,2.110469528956308
InvDesFlow-AL-DPO,SrF_relaxed.cif,-0.0005546957,-0.066286523088178,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrF_relaxed.cif,-3.3460894,SrF,3.0,0.0
InvDesFlow-AL-DPO,Sc3Cd2Bi4Pb_relaxed.cif,-0.0013658777,-0.717508972604554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Cd2Bi4Pb_relaxed.cif,-0.37071133,Sc3Cd2Bi4Pb,5.8,1.7776388834631178
InvDesFlow-AL-DPO,ReAg2Pt_relaxed.cif,-0.00095419586,-1.0191273607181262,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ReAg2Pt_relaxed.cif,-0.019906878,ReAg2Pt,12.0,0.0
InvDesFlow-AL-DPO,SrCu2Pt3_relaxed.cif,-0.0018581413,-1.0074625855195372e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCu2Pt3_relaxed.cif,-0.50997484,SrCu2Pt3,9.0,4.123105625617661
InvDesFlow-AL-DPO,Re6SiGe2_relaxed.cif,-0.00043649971,-0.034294582441946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Re6SiGe2_relaxed.cif,0.07463017,Re6SiGe2,6.222222222222222,2.199887763691481
InvDesFlow-AL-DPO,Sr(TlBr2)2_relaxed.cif,0.99900854,-0.1773492006687325,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(TlBr2)2_relaxed.cif,-1.797749,Sr(TlBr2)2,3.7142857142857144,1.2777531299998797
InvDesFlow-AL-DPO,SmB2(HO2)3_relaxed.cif,0.99887395,-0.4436913666005996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmB2(HO2)3_relaxed.cif,-2.535585,SmB2(HO2)3,1.9166666666666667,1.9773017529507788
InvDesFlow-AL-DPO,RbSc2O3_relaxed.cif,0.99954164,-2.101560802740801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbSc2O3_relaxed.cif,-3.1746924,RbSc2O3,4.0,1.0
InvDesFlow-AL-DPO,Sm3Er3Tm5Sc_relaxed.cif,-0.0009923168,-0.292988288494756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3Er3Tm5Sc_relaxed.cif,0.00895296,Sm3Er3Tm5Sc,12.0,0.0
InvDesFlow-AL-DPO,Sn2Pb9_relaxed.cif,-0.0011735074,-6.605003202703468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2Pb9_relaxed.cif,-0.01525709,Sn2Pb9,12.0,0.0
InvDesFlow-AL-DPO,RbTlInO3_relaxed.cif,0.9978926,-4.940179954049841,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTlInO3_relaxed.cif,-1.5666413,RbTlInO3,3.5833333333333335,1.2555432644432805
InvDesFlow-AL-DPO,Sm(GaIr)2_relaxed.cif,-0.000674285,-4.3559934809944623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(GaIr)2_relaxed.cif,-0.71298957,Sm(GaIr)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Sm(ErTl)2_relaxed.cif,-0.00012359768,-5.7850532460266265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm(ErTl)2_relaxed.cif,-0.29372934,Sm(ErTl)2,5.2,1.8330302779823358
InvDesFlow-AL-DPO,Sr2MgCu9_relaxed.cif,-0.00077512115,-0.8523342178419349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2MgCu9_relaxed.cif,-0.072421454,Sr2MgCu9,7.5,3.3541019662496847
InvDesFlow-AL-DPO,SrLiTeH_relaxed.cif,0.9997022,-2.130920797755681e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiTeH_relaxed.cif,-1.083742,SrLiTeH,4.0,0.0
InvDesFlow-AL-DPO,Sc3Se4_relaxed.cif,0.9988233,-9.734065399277192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3Se4_relaxed.cif,-2.0049686,Sc3Se4,5.142857142857143,0.832993127835043
InvDesFlow-AL-DPO,SrLi2(AsPt)2_relaxed.cif,-0.0019755363,-4.628103020268913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLi2(AsPt)2_relaxed.cif,-0.8489251,SrLi2(AsPt)2,6.857142857142857,2.356060357495806
InvDesFlow-AL-DPO,RbP2F11_relaxed.cif,1.002038,-1.3183578271735186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbP2F11_relaxed.cif,-3.0259712,RbP2F11,2.142857142857143,2.2632827882506943
InvDesFlow-AL-DPO,Sc4In3Ag_relaxed.cif,-0.0006497428,-9.166628413149265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc4In3Ag_relaxed.cif,-0.40080303,Sc4In3Ag,8.0,0.0
InvDesFlow-AL-DPO,Sm2YCuSe5_relaxed.cif,1.0008206,-0.0324621073050057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm2YCuSe5_relaxed.cif,-1.6530555,Sm2YCuSe5,4.333333333333333,2.4037008503093262
InvDesFlow-AL-DPO,Sn2S3_relaxed.cif,1.0008913,-0.2038774270174966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sn2S3_relaxed.cif,-0.71455216,Sn2S3,3.95,1.359227721906819
InvDesFlow-AL-DPO,RbLiTmMoH3CO10_relaxed.cif,0.9994551,-0.4417497358079828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiTmMoH3CO10_relaxed.cif,-2.12627,RbLiTmMoH3CO10,2.0555555555555554,1.5082079956109142
InvDesFlow-AL-DPO,Sr2AgBr_relaxed.cif,-0.000840202,-0.3493716253340033,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2AgBr_relaxed.cif,-1.0059062,Sr2AgBr,6.0,1.4142135623730951
InvDesFlow-AL-DPO,Sc2BeNi_relaxed.cif,-0.0010523647,-2.0231092084720133,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc2BeNi_relaxed.cif,-0.29759493,Sc2BeNi,8.0,0.0
InvDesFlow-AL-DPO,Sm8AsP3Se4_relaxed.cif,-0.00026210397,-9.604869541406604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm8AsP3Se4_relaxed.cif,-1.8628217,Sm8AsP3Se4,6.0,0.0
InvDesFlow-AL-DPO,Sm6MgSn_relaxed.cif,-0.0006849095,-4.384569227692035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm6MgSn_relaxed.cif,-0.21310265,Sm6MgSn,12.0,0.0
InvDesFlow-AL-DPO,Sr4PrCd5_relaxed.cif,-0.0028904453,-7.439154525408725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr4PrCd5_relaxed.cif,-0.3087575,Sr4PrCd5,8.2,0.39999999999999997
InvDesFlow-AL-DPO,Sr2PbCl_relaxed.cif,0.8243809,-1.912941169955858,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2PbCl_relaxed.cif,-1.4560136,Sr2PbCl,6.0,0.0
InvDesFlow-AL-DPO,SrAlAs_relaxed.cif,0.4662058,-0.0107028155891528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAlAs_relaxed.cif,-0.84231675,SrAlAs,4.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,ScFe4B_relaxed.cif,-0.0006150678,-1.5002038869607356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScFe4B_relaxed.cif,-0.28655252,ScFe4B,5.0,4.358898943540674
InvDesFlow-AL-DPO,SrCa(Tl3Pb2)2_relaxed.cif,0.0011114515,-0.0104614638378369,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCa(Tl3Pb2)2_relaxed.cif,-0.20721087,SrCa(Tl3Pb2)2,10.75,0.924211375534118
InvDesFlow-AL-DPO,SmDy7_relaxed.cif,-0.0006491691,-0.4056180858861794,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmDy7_relaxed.cif,0.020599425,SmDy7,12.0,0.0
InvDesFlow-AL-DPO,SmHoTmScS4_relaxed.cif,-0.0018778518,-1.0720330198871666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHoTmScS4_relaxed.cif,-2.2086837,SmHoTmScS4,6.0,0.0
InvDesFlow-AL-DPO,Sc6HPb2C_relaxed.cif,-0.00081703067,-2.8580612883654925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc6HPb2C_relaxed.cif,-0.5864639,Sc6HPb2C,4.8,3.919183588453085
InvDesFlow-AL-DPO,SrAg2P2HO8_relaxed.cif,1.0002443,-0.1653196273156684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrAg2P2HO8_relaxed.cif,-2.2043037,SrAg2P2HO8,2.0714285714285716,1.5336364681131351
InvDesFlow-AL-DPO,SrHgPbAu9_relaxed.cif,0.0012893267,-0.0143915466401078,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrHgPbAu9_relaxed.cif,-0.22594312,SrHgPbAu9,7.916666666666667,1.552328000849763
InvDesFlow-AL-DPO,Sm4Dy3Tm_relaxed.cif,-0.0007797554,-0.8200063238055993,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm4Dy3Tm_relaxed.cif,0.014766857,Sm4Dy3Tm,12.0,0.0
InvDesFlow-AL-DPO,SmCd5Cu2_relaxed.cif,-0.0031713247,-7.948711684479396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmCd5Cu2_relaxed.cif,-0.17194742,SmCd5Cu2,4.0,1.8027756377319946
InvDesFlow-AL-DPO,ScAl8_relaxed.cif,0.00061294064,2.9013230951156094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/ScAl8_relaxed.cif,-0.22656734,ScAl8,12.0,0.0
InvDesFlow-AL-DPO,Sr2TeSBr4_relaxed.cif,1.0003542,-0.2366508698344033,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2TeSBr4_relaxed.cif,-1.9050889,Sr2TeSBr4,2.625,1.4947825928876748
InvDesFlow-AL-DPO,SrPr(CdGa)2_relaxed.cif,-0.0006772205,-5.7056735923291374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrPr(CdGa)2_relaxed.cif,-0.4745778,SrPr(CdGa)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,SnB(BrF2)2_relaxed.cif,0.9987782,-0.7513373433949987,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SnB(BrF2)2_relaxed.cif,-2.3863466,SnB(BrF2)2,1.875,1.5360257159305635
InvDesFlow-AL-DPO,Sr(Cu2Sb)2_relaxed.cif,0.00024574623,-8.558409983521916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr(Cu2Sb)2_relaxed.cif,-0.3361918,Sr(Cu2Sb)2,8.0,0.7559289460184544
InvDesFlow-AL-DPO,SrCo_relaxed.cif,-0.0011554211,-8.06837025703524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrCo_relaxed.cif,0.5632584,SrCo,4.0,2.0
InvDesFlow-AL-DPO,SmEr4In_relaxed.cif,-0.00021757558,-0.5255616231894781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmEr4In_relaxed.cif,-0.15022957,SmEr4In,11.5,0.5
InvDesFlow-AL-DPO,SrLiInSn_relaxed.cif,0.0006285235,-8.27976990263247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SrLiInSn_relaxed.cif,-0.43627682,SrLiInSn,12.0,0.0
InvDesFlow-AL-DPO,RbP16Au_relaxed.cif,1.0003518,-0.0220239873881542,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbP16Au_relaxed.cif,-0.00981766,RbP16Au,3.2222222222222223,1.082977149423218
InvDesFlow-AL-DPO,RbTl2SnBr8_relaxed.cif,0.9997678,-0.4403678041021347,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbTl2SnBr8_relaxed.cif,-0.981681,RbTl2SnBr8,2.25,1.7853571071357126
InvDesFlow-AL-DPO,RbLiZnCl5_relaxed.cif,0.99963045,-0.3065213769208198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/RbLiZnCl5_relaxed.cif,-1.7680864,RbLiZnCl5,3.25,2.0463381929681126
InvDesFlow-AL-DPO,Sc3GaNi4_relaxed.cif,-0.00038308278,-0.6608696511543235,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sc3GaNi4_relaxed.cif,-0.54993,Sc3GaNi4,7.75,0.4330127018922193
InvDesFlow-AL-DPO,Sm3(DyY)4_relaxed.cif,-0.0009381287,-1.064152338943294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sm3(DyY)4_relaxed.cif,0.040496007,Sm3(DyY)4,8.0,3.437758254761643
InvDesFlow-AL-DPO,Sr3In2(As2Au)2_relaxed.cif,0.0015080646,-1.0517796581421441e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr3In2(As2Au)2_relaxed.cif,-0.7661544,Sr3In2(As2Au)2,5.090909090909091,3.117532399905863
InvDesFlow-AL-DPO,Sr2EuTmIn2O8_relaxed.cif,0.0033294186,-0.045151389011558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/Sr2EuTmIn2O8_relaxed.cif,-2.8341722,Sr2EuTmIn2O8,3.142857142857143,1.7261494247992248
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InvDesFlow-AL-DPO,SmHo2InO_relaxed.cif,-0.00022173673,-0.1062153302060781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part0/SmHo2InO_relaxed.cif,-1.511834,SmHo2InO,4.8,3.919183588453085
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InvDesFlow-AL-DPO,YbHfFe3CO5_relaxed.cif,0.009540591,-0.1506656752017201,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YbHfFe3CO5_relaxed.cif,-1.896788,YbHfFe3CO5,3.3636363636363638,1.0679400113155209
InvDesFlow-AL-DPO,Tm2SnRu2_relaxed.cif,-0.0004571341,-0.0545796663605041,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2SnRu2_relaxed.cif,-0.55055,Tm2SnRu2,4.4,3.1368774282716245
InvDesFlow-AL-DPO,YHo(SiPt)2_relaxed.cif,-0.0005191788,-7.303213492545684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YHo(SiPt)2_relaxed.cif,-1.213347,YHo(SiPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,ZnAgSnPd_relaxed.cif,-0.00037444755,-1.457398758798489,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnAgSnPd_relaxed.cif,-0.24792224,ZnAgSnPd,10.0,0.0
InvDesFlow-AL-DPO,ZrVMoRu_relaxed.cif,-0.00046768785,-2.8773768614907736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrVMoRu_relaxed.cif,-0.2778853,ZrVMoRu,8.0,0.0
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InvDesFlow-AL-DPO,ZnRu_relaxed.cif,0.00031257048,-1.0623126050987104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnRu_relaxed.cif,-0.0519481,ZnRu,8.0,0.0
InvDesFlow-AL-DPO,ZnSi2NiO6_relaxed.cif,0.99885094,-0.3069339015103377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnSi2NiO6_relaxed.cif,-2.5134704,ZnSi2NiO6,2.6,1.6852299546352718
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InvDesFlow-AL-DPO,TlInSn2Pb_relaxed.cif,-7.8327954e-05,-0.0149097973505251,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlInSn2Pb_relaxed.cif,-0.008159697,TlInSn2Pb,9.5,2.6551836094703507
InvDesFlow-AL-DPO,Y3Au_relaxed.cif,-0.0011439882,-5.693084306105133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y3Au_relaxed.cif,-0.45936757,Y3Au,5.0,3.0
InvDesFlow-AL-DPO,TlSbClO2_relaxed.cif,0.99854386,-0.4251255645160923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlSbClO2_relaxed.cif,-1.5049552,TlSbClO2,2.4,1.019803902718557
InvDesFlow-AL-DPO,YScCdAg_relaxed.cif,-0.0011020452,-4.96569315224589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YScCdAg_relaxed.cif,-0.318092,YScCdAg,8.0,0.0
InvDesFlow-AL-DPO,Tm4SnC_relaxed.cif,-0.00028672814,-0.2845118798157294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm4SnC_relaxed.cif,-0.49304995,Tm4SnC,3.6666666666666665,3.299831645537222
InvDesFlow-AL-DPO,Tm2ScTl4InS8_relaxed.cif,1.0019413,-1.0333000511458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2ScTl4InS8_relaxed.cif,-1.555634,Tm2ScTl4InS8,4.5,1.5
InvDesFlow-AL-DPO,Y2ScPd2_relaxed.cif,-0.00012362003,-0.6483721759172905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y2ScPd2_relaxed.cif,-0.74869967,Y2ScPd2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,ZnTe(PbO3)2_relaxed.cif,0.9980049,-0.2896815424012149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnTe(PbO3)2_relaxed.cif,-1.5859659,ZnTe(PbO3)2,3.0,1.5491933384829668
InvDesFlow-AL-DPO,Tm5Bi2Te3_relaxed.cif,0.0008415133,-4.377515689268715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm5Bi2Te3_relaxed.cif,-1.1542579,Tm5Bi2Te3,6.0,0.0
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InvDesFlow-AL-DPO,Zn2CrO4_relaxed.cif,0.9974638,-0.9484805941743089,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn2CrO4_relaxed.cif,-1.7671438,Zn2CrO4,4.285714285714286,1.3850513878332367
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InvDesFlow-AL-DPO,TlSb8Pt7Se4_relaxed.cif,-0.00080633163,-0.0286161966741248,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlSb8Pt7Se4_relaxed.cif,-0.54676306,TlSb8Pt7Se4,3.9,1.0908712114635712
InvDesFlow-AL-DPO,Tm3Hf2TiN6_relaxed.cif,0.9996214,-2.9337756342077706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm3Hf2TiN6_relaxed.cif,-1.9827572,Tm3Hf2TiN6,6.0,0.0
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InvDesFlow-AL-DPO,Zn3GaCo_relaxed.cif,-0.0018405691,-2.81318899958259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn3GaCo_relaxed.cif,-0.18256189,Zn3GaCo,3.2,2.4
InvDesFlow-AL-DPO,Yb2SiOs3_relaxed.cif,-0.0016680397,-5.8987324931259695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Yb2SiOs3_relaxed.cif,-0.31775966,Yb2SiOs3,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,TmMgPb6_relaxed.cif,-0.0011537895,-1.1177297012562162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmMgPb6_relaxed.cif,-0.09841056,TmMgPb6,12.0,0.0
InvDesFlow-AL-DPO,Zr3SnH_relaxed.cif,0.0008312389,-0.0268413567147718,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr3SnH_relaxed.cif,-0.5333729,Zr3SnH,6.2,4.48998886412873
InvDesFlow-AL-DPO,Zn2Cu2Pt3_relaxed.cif,0.00012668222,-0.0045389357210632,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn2Cu2Pt3_relaxed.cif,-0.35895556,Zn2Cu2Pt3,11.714285714285714,0.45175395145262565
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InvDesFlow-AL-DPO,YErTlPt_relaxed.cif,-0.00060151145,-0.7079017144502736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YErTlPt_relaxed.cif,-0.7139449,YErTlPt,4.5,1.5
InvDesFlow-AL-DPO,Zr3Sc3Ge2Au_relaxed.cif,0.0001270324,-7.82819506363935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr3Sc3Ge2Au_relaxed.cif,-0.7075362,Zr3Sc3Ge2Au,6.333333333333333,1.8856180831641267
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InvDesFlow-AL-DPO,Tm2Al2Co_relaxed.cif,0.00016609952,-8.388844066066473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2Al2Co_relaxed.cif,-0.48493034,Tm2Al2Co,3.6,1.019803902718557
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InvDesFlow-AL-DPO,Zn13Ga2Ag2Ru_relaxed.cif,0.00032330304,-1.0733305701583562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn13Ga2Ag2Ru_relaxed.cif,-0.062982894,Zn13Ga2Ag2Ru,7.388888888888889,0.8258927081843613
InvDesFlow-AL-DPO,VMoSe4_relaxed.cif,0.004194148,-0.0940116104168585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VMoSe4_relaxed.cif,-1.0387778,VMoSe4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Zn9Ga4Au5_relaxed.cif,3.8444996e-06,-0.0364913688853028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn9Ga4Au5_relaxed.cif,-0.15523575,Zn9Ga4Au5,7.777777777777778,0.9749960430435691
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InvDesFlow-AL-DPO,VIn(PbBr4)2_relaxed.cif,0.9982766,-6.543267571392647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VIn(PbBr4)2_relaxed.cif,-1.039479,VIn(PbBr4)2,3.0,2.23606797749979
InvDesFlow-AL-DPO,Zn2Ga4Au_relaxed.cif,0.00013164058,-1.0087569330960684,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn2Ga4Au_relaxed.cif,-0.04488428,Zn2Ga4Au,7.714285714285714,3.730732816343027
InvDesFlow-AL-DPO,TlInCoCl2_relaxed.cif,-0.002097007,-3.3441410771701627,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlInCoCl2_relaxed.cif,-0.71191597,TlInCoCl2,4.8,3.919183588453085
InvDesFlow-AL-DPO,Y4Ga3Pd4_relaxed.cif,0.00023219362,-0.0240625806036908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y4Ga3Pd4_relaxed.cif,-0.8721446,Y4Ga3Pd4,4.545454545454546,1.5587661999529314
InvDesFlow-AL-DPO,ZrTiTeS3_relaxed.cif,0.0006253123,-1.3704514629620437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrTiTeS3_relaxed.cif,-1.6141292,ZrTiTeS3,3.6666666666666665,1.247219128924647
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InvDesFlow-AL-DPO,TmTiN2O_relaxed.cif,1.000181,-1.810800026187105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmTiN2O_relaxed.cif,-2.337232,TmTiN2O,3.0,1.8973665961010275
InvDesFlow-AL-DPO,V2Ni2OF15_relaxed.cif,1.0003083,-0.4596420282376321,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/V2Ni2OF15_relaxed.cif,-2.265447,V2Ni2OF15,1.75,1.0428326807307104
InvDesFlow-AL-DPO,V(NiOs2)2_relaxed.cif,-0.0015429109,-1.3930391055991596,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/V(NiOs2)2_relaxed.cif,-0.1274589,V(NiOs2)2,11.0,1.0690449676496976
InvDesFlow-AL-DPO,TlSn8Bi3Pb2_relaxed.cif,7.469207e-05,-0.2637346272780456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlSn8Bi3Pb2_relaxed.cif,-0.00843671,TlSn8Bi3Pb2,8.714285714285714,2.1189138534559038
InvDesFlow-AL-DPO,VAu8_relaxed.cif,0.0006669611,-6.90306412129187e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VAu8_relaxed.cif,-0.021256283,VAu8,12.0,0.0
InvDesFlow-AL-DPO,V2MoPd_relaxed.cif,8.5096806e-05,-1.9842869620988128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/V2MoPd_relaxed.cif,-0.16426419,V2MoPd,8.0,0.0
InvDesFlow-AL-DPO,Y4InHg_relaxed.cif,-0.00086934865,-0.026804912011383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y4InHg_relaxed.cif,-0.36972195,Y4InHg,4.333333333333333,2.2852182001336816
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InvDesFlow-AL-DPO,YTm2Cu_relaxed.cif,-0.00016707554,-0.7043897171792829,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YTm2Cu_relaxed.cif,-0.08627379,YTm2Cu,4.0,2.449489742783178
InvDesFlow-AL-DPO,TmCo3C_relaxed.cif,-0.00030602887,-1.457591913757304e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmCo3C_relaxed.cif,-0.21567327,TmCo3C,4.8,3.919183588453085
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InvDesFlow-AL-DPO,TmNiPtO6_relaxed.cif,0.050481737,-0.0377401394690985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmNiPtO6_relaxed.cif,-1.6807747,TmNiPtO6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Y2BIr6_relaxed.cif,-0.0011491552,-1.7094084069863653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y2BIr6_relaxed.cif,-0.5988251,Y2BIr6,4.0,4.546060565661952
InvDesFlow-AL-DPO,TmFeGePd3_relaxed.cif,-0.00030679256,-1.1798523451711782,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmFeGePd3_relaxed.cif,-0.6043191,TmFeGePd3,8.0,2.0
InvDesFlow-AL-DPO,VIO5_relaxed.cif,0.9983618,-1.310194605862547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VIO5_relaxed.cif,-1.5302254,VIO5,1.7142857142857142,0.6998542122237652
InvDesFlow-AL-DPO,YTmMgZn_relaxed.cif,-0.001049146,-7.15869181590656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YTmMgZn_relaxed.cif,-0.208619,YTmMgZn,8.0,0.0
InvDesFlow-AL-DPO,VNi6SnOs_relaxed.cif,0.00016261637,-8.376001500853063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VNi6SnOs_relaxed.cif,-0.17843254,VNi6SnOs,11.0,0.6666666666666666
InvDesFlow-AL-DPO,VSiOs2_relaxed.cif,-0.00142885,-1.577808399149683e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VSiOs2_relaxed.cif,-0.3659938,VSiOs2,8.0,0.0
InvDesFlow-AL-DPO,ZnBr_relaxed.cif,0.9988922,-0.9201115324754268,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnBr_relaxed.cif,-0.80066586,ZnBr,2.5,0.5
InvDesFlow-AL-DPO,YbHS2_relaxed.cif,0.999637,-0.1135402357515517,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YbHS2_relaxed.cif,-1.3455585,YbHS2,1.5,1.6583123951777
InvDesFlow-AL-DPO,ZrAu7_relaxed.cif,0.0006313883,-0.0140905723384444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrAu7_relaxed.cif,-0.270085,ZrAu7,12.0,0.0
InvDesFlow-AL-DPO,ZnIrPtRh_relaxed.cif,0.00043177605,-0.0360177537371239,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnIrPtRh_relaxed.cif,-0.16987129,ZnIrPtRh,12.0,0.0
InvDesFlow-AL-DPO,Zr5CdHg_relaxed.cif,-0.0006845817,-6.391585540778476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr5CdHg_relaxed.cif,-0.072013326,Zr5CdHg,12.0,0.0
InvDesFlow-AL-DPO,ZrPbAu4_relaxed.cif,0.0005094893,-0.0710190126405168,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrPbAu4_relaxed.cif,-0.34221914,ZrPbAu4,8.166666666666666,1.2133516482134197
InvDesFlow-AL-DPO,YCo5Sn2_relaxed.cif,5.682558e-05,-8.395551960809856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YCo5Sn2_relaxed.cif,-0.14742991,YCo5Sn2,6.0,3.391164991562634
InvDesFlow-AL-DPO,YSi2IrRu_relaxed.cif,-0.00035519153,-1.25452694825577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YSi2IrRu_relaxed.cif,-1.0033662,YSi2IrRu,6.8,4.621688003316537
InvDesFlow-AL-DPO,YPb7_relaxed.cif,-0.0016994476,-7.357260004717596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YPb7_relaxed.cif,-0.1577404,YPb7,12.0,0.0
InvDesFlow-AL-DPO,YSc4Al_relaxed.cif,-0.00077190995,-0.0360370546816028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YSc4Al_relaxed.cif,-0.110924274,YSc4Al,11.0,1.1547005383792515
InvDesFlow-AL-DPO,ZrSc2Tl_relaxed.cif,-0.00024076179,-0.031649425453658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrSc2Tl_relaxed.cif,-0.12415384,ZrSc2Tl,12.0,0.0
InvDesFlow-AL-DPO,YHo6Zr_relaxed.cif,-0.00068423897,-8.298966602774906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YHo6Zr_relaxed.cif,0.038619265,YHo6Zr,12.0,0.0
InvDesFlow-AL-DPO,Zn2Ga7Au9_relaxed.cif,0.0005744621,-0.2032795623948186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn2Ga7Au9_relaxed.cif,-0.1872355,Zn2Ga7Au9,5.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,ZnGaCo2HPt4_relaxed.cif,-0.0012138449,-0.0198079130655383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnGaCo2HPt4_relaxed.cif,-0.33513367,ZnGaCo2HPt4,3.7777777777777777,4.491418429201719
InvDesFlow-AL-DPO,YbZn2CoH8_relaxed.cif,0.9979055,-7.491059721210285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YbZn2CoH8_relaxed.cif,-0.31660476,YbZn2CoH8,3.1666666666666665,3.0505008696205214
InvDesFlow-AL-DPO,TlPd3Pb_relaxed.cif,-0.0014068186,-7.42899797508714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlPd3Pb_relaxed.cif,-0.22878268,TlPd3Pb,9.6,1.9595917942265424
InvDesFlow-AL-DPO,Tm2AlPb2_relaxed.cif,9.466335e-05,-9.856041991694209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2AlPb2_relaxed.cif,-0.4374687,Tm2AlPb2,6.0,0.6324555320336759
InvDesFlow-AL-DPO,YAlPt_relaxed.cif,-0.00027325004,4.2699239550823736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YAlPt_relaxed.cif,-1.131893,YAlPt,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,YErSc7_relaxed.cif,-0.0015220307,-0.4119867289335889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YErSc7_relaxed.cif,0.012080237,YErSc7,12.0,0.0
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InvDesFlow-AL-DPO,Tm6Te2Os_relaxed.cif,0.00022587925,-3.9774159266616766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm6Te2Os_relaxed.cif,-0.8137597,Tm6Te2Os,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,Yb2ZnIr2_relaxed.cif,0.00042442232,-6.974555679256633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Yb2ZnIr2_relaxed.cif,-0.59632534,Yb2ZnIr2,5.2,2.315167380558045
InvDesFlow-AL-DPO,YHo3In3S8_relaxed.cif,1.0006658,-0.7068474737174095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YHo3In3S8_relaxed.cif,-1.8610274,YHo3In3S8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Zn3(GaAu)4_relaxed.cif,0.00042356923,-0.234991273735484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn3(GaAu)4_relaxed.cif,-0.20239682,Zn3(GaAu)4,5.636363636363637,1.610913195151759
InvDesFlow-AL-DPO,TmAgPdPt_relaxed.cif,-0.0007396117,-4.5146306397737454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmAgPdPt_relaxed.cif,-0.8235786,TmAgPdPt,12.0,0.0
InvDesFlow-AL-DPO,VFeNi11Pd2_relaxed.cif,0.0005825907,-1.2606416150606376e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VFeNi11Pd2_relaxed.cif,-0.14759068,VFeNi11Pd2,11.6,0.7999999999999999
InvDesFlow-AL-DPO,Y6TeP2Se3_relaxed.cif,-0.0016895756,-8.157908010756195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y6TeP2Se3_relaxed.cif,-1.8904845,Y6TeP2Se3,6.0,0.0
InvDesFlow-AL-DPO,Zn2Cu2Pd4Pb_relaxed.cif,-0.00094516575,-6.224093672701407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn2Cu2Pd4Pb_relaxed.cif,-0.33137533,Zn2Cu2Pd4Pb,8.666666666666666,0.816496580927726
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InvDesFlow-AL-DPO,Zr8ScAlIn2_relaxed.cif,0.00046312064,-0.0094587150368234,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr8ScAlIn2_relaxed.cif,-0.20736644,Zr8ScAlIn2,12.0,0.0
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InvDesFlow-AL-DPO,VSnBr6_relaxed.cif,0.0017991029,-0.4761001434031068,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VSnBr6_relaxed.cif,-1.2169553,VSnBr6,2.25,2.165063509461097
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InvDesFlow-AL-DPO,ZrAlCoIr_relaxed.cif,-0.00011008233,-1.2680000576823502e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrAlCoIr_relaxed.cif,-0.7709826,ZrAlCoIr,8.0,0.0
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InvDesFlow-AL-DPO,YMgZnNi2_relaxed.cif,-0.00017192215,-8.68345283904283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YMgZnNi2_relaxed.cif,-0.39469796,YMgZnNi2,5.2,3.4292856398964493
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InvDesFlow-AL-DPO,ZnSiNiIr_relaxed.cif,0.0010614656,-0.0863426471671122,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnSiNiIr_relaxed.cif,-0.488033,ZnSiNiIr,8.0,2.8284271247461903
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InvDesFlow-AL-DPO,ZnCd(In5Hg)2_relaxed.cif,-0.0012443624,-0.0713401256180293,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnCd(In5Hg)2_relaxed.cif,-0.034726575,ZnCd(In5Hg)2,6.428571428571429,3.3104657789304195
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InvDesFlow-AL-DPO,TlReBO7_relaxed.cif,1.0008209,-0.8231232819420674,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlReBO7_relaxed.cif,-1.9881411,TlReBO7,2.0,1.6733200530681511
InvDesFlow-AL-DPO,YAgI4_relaxed.cif,1.0008155,-0.1338102448221116,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YAgI4_relaxed.cif,-1.2216375,YAgI4,2.6666666666666665,1.4907119849998596
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InvDesFlow-AL-DPO,Zr2TiSn2_relaxed.cif,0.00025850907,-1.1921663664267736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2TiSn2_relaxed.cif,-0.54347545,Zr2TiSn2,6.8,1.9390719429665317
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InvDesFlow-AL-DPO,YRh_relaxed.cif,-0.0009304881,-3.1474317078686184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YRh_relaxed.cif,-0.8739234,YRh,8.0,0.0
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InvDesFlow-AL-DPO,TlGaAu_relaxed.cif,6.279722e-05,-0.1221854095979996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlGaAu_relaxed.cif,-0.100901745,TlGaAu,5.666666666666667,1.795054935711501
InvDesFlow-AL-DPO,YGeAu_relaxed.cif,-0.00012812763,-0.0363932355505117,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YGeAu_relaxed.cif,-0.8313031,YGeAu,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Tm4AgIrRh2_relaxed.cif,-0.0005454011,-6.42941319178174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm4AgIrRh2_relaxed.cif,-0.82281685,Tm4AgIrRh2,8.0,0.0
InvDesFlow-AL-DPO,V7Mo_relaxed.cif,-0.0009956993,-1.7365794188107102e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/V7Mo_relaxed.cif,-0.08434846,V7Mo,8.0,0.0
InvDesFlow-AL-DPO,ZrScW4_relaxed.cif,-0.00025804713,-4.955303027101242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrScW4_relaxed.cif,-0.109776646,ZrScW4,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,Zn4NiPt3_relaxed.cif,-0.0003048852,-8.8749505393734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn4NiPt3_relaxed.cif,-0.46259627,Zn4NiPt3,12.0,0.0
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InvDesFlow-AL-DPO,VInCoRu_relaxed.cif,-0.0016420111,-2.948265624851812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VInCoRu_relaxed.cif,-0.07184811,VInCoRu,8.0,0.0
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InvDesFlow-AL-DPO,TmScInAg_relaxed.cif,-0.0009433627,-7.070490928665564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmScInAg_relaxed.cif,-0.38957357,TmScInAg,8.0,0.0
InvDesFlow-AL-DPO,VPt2_relaxed.cif,-0.0014012456,-6.781726714019383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VPt2_relaxed.cif,-0.5400498,VPt2,11.166666666666666,1.4624940645653537
InvDesFlow-AL-DPO,YMgCuHg_relaxed.cif,-0.0010837391,-7.761495185321412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YMgCuHg_relaxed.cif,-0.31206304,YMgCuHg,8.0,0.0
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InvDesFlow-AL-DPO,ZrNiIrRh_relaxed.cif,-0.0020698793,-0.0514202093495946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrNiIrRh_relaxed.cif,-0.6536097,ZrNiIrRh,12.0,0.0
InvDesFlow-AL-DPO,TmSc2MoO8_relaxed.cif,1.0005934,-2.240709271217259e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmSc2MoO8_relaxed.cif,-3.222225,TmSc2MoO8,3.0,2.23606797749979
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InvDesFlow-AL-DPO,Yb2Fe5Ni3Ge2_relaxed.cif,5.4817647e-05,-0.0803360096818264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Yb2Fe5Ni3Ge2_relaxed.cif,-0.1907804,Yb2Fe5Ni3Ge2,5.833333333333333,1.674979270186815
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InvDesFlow-AL-DPO,Zn3AgTeAsO10_relaxed.cif,0.0011232421,-0.1438101662443239,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn3AgTeAsO10_relaxed.cif,-1.4791735,Zn3AgTeAsO10,2.875,1.6153559979150107
InvDesFlow-AL-DPO,V7SiW_relaxed.cif,-0.0007162541,-6.734708519703015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/V7SiW_relaxed.cif,-0.212372,V7SiW,8.0,0.0
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InvDesFlow-AL-DPO,ZnNi2N_relaxed.cif,0.002276834,-1.0662673968239053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnNi2N_relaxed.cif,-0.14571083,ZnNi2N,6.0,3.6742346141747673
InvDesFlow-AL-DPO,ZrTiZn4_relaxed.cif,-0.0016504563,-1.0790210875291913e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrTiZn4_relaxed.cif,-0.23947315,ZrTiZn4,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Tm2InHg7_relaxed.cif,-0.0013292469,-0.2633321306609892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2InHg7_relaxed.cif,-0.2883839,Tm2InHg7,8.0,1.8439088914585775
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InvDesFlow-AL-DPO,ZrAg2Au_relaxed.cif,4.5072287e-05,-0.0638036118370365,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrAg2Au_relaxed.cif,-0.26881075,ZrAg2Au,12.0,0.0
InvDesFlow-AL-DPO,Zr2TlHgCl8_relaxed.cif,0.99687135,-0.7377166834617315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2TlHgCl8_relaxed.cif,-1.9788022,Zr2TlHgCl8,2.9166666666666665,2.0598678490513795
InvDesFlow-AL-DPO,VGaFe9Ru_relaxed.cif,-0.0007531531,-1.0916784869925372e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VGaFe9Ru_relaxed.cif,-0.1125215,VGaFe9Ru,8.0,0.0
InvDesFlow-AL-DPO,VNiO3_relaxed.cif,0.9975555,-0.2262413313072424,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VNiO3_relaxed.cif,-1.9060763,VNiO3,3.6,1.624807680927192
InvDesFlow-AL-DPO,TmAgAsRh_relaxed.cif,-0.00059564784,-0.4775362075631745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmAgAsRh_relaxed.cif,-0.8386233,TmAgAsRh,5.0,1.7320508075688772
InvDesFlow-AL-DPO,YHoAg_relaxed.cif,0.00029421598,-3.4087843948196044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YHoAg_relaxed.cif,-0.22600071,YHoAg,5.333333333333333,2.0548046676563256
InvDesFlow-AL-DPO,Zr3NbFe2_relaxed.cif,0.0006105304,-1.284205939102713,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr3NbFe2_relaxed.cif,-0.08915445,Zr3NbFe2,8.666666666666666,1.4907119849998596
InvDesFlow-AL-DPO,ZrHF8_relaxed.cif,0.99987435,-0.5795898893686333,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrHF8_relaxed.cif,-2.3030815,ZrHF8,2.7,2.0518284528683193
InvDesFlow-AL-DPO,TlCu4Ag3F12_relaxed.cif,0.0018274486,-0.0088131253111087,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlCu4Ag3F12_relaxed.cif,-1.6566637,TlCu4Ag3F12,2.9,2.142428528562855
InvDesFlow-AL-DPO,Y2Ga3Ge_relaxed.cif,-0.0009573251,-1.013441817135074,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y2Ga3Ge_relaxed.cif,-0.68424237,Y2Ga3Ge,6.0,4.242640687119285
InvDesFlow-AL-DPO,VCd2IrO6_relaxed.cif,0.9954703,-2.3118012722836685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VCd2IrO6_relaxed.cif,-1.652611,VCd2IrO6,3.2,1.5999999999999999
InvDesFlow-AL-DPO,TmCdIn3_relaxed.cif,-0.00066452846,7.500188571502774e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmCdIn3_relaxed.cif,-0.26926634,TmCdIn3,9.6,3.7735924528226414
InvDesFlow-AL-DPO,Y2In3Ag_relaxed.cif,4.8663467e-05,-0.9264238870188464,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y2In3Ag_relaxed.cif,-0.46067366,Y2In3Ag,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,TmLuMgZn_relaxed.cif,-0.0006565079,-4.014299457407756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmLuMgZn_relaxed.cif,-0.1740358,TmLuMgZn,8.0,0.0
InvDesFlow-AL-DPO,TmLuPdAu_relaxed.cif,-0.0003324449,-0.6870065479320672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmLuPdAu_relaxed.cif,-0.9193418,TmLuPdAu,8.0,0.0
InvDesFlow-AL-DPO,YTm4Cd3_relaxed.cif,-0.001057975,-7.352317657409662e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YTm4Cd3_relaxed.cif,-0.24168143,YTm4Cd3,7.0,1.0
InvDesFlow-AL-DPO,YC2O7_relaxed.cif,0.9999707,-0.2665989254784914,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YC2O7_relaxed.cif,-2.2133918,YC2O7,1.9,1.6093476939431082
InvDesFlow-AL-DPO,ZrTiIrRu_relaxed.cif,-0.00026255846,-0.792307905449503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrTiIrRu_relaxed.cif,-0.79929113,ZrTiIrRu,8.0,0.0
InvDesFlow-AL-DPO,Zr3Pd5_relaxed.cif,0.0002368316,-0.4328668333830149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr3Pd5_relaxed.cif,-0.7340375,Zr3Pd5,8.5,1.9364916731037085
InvDesFlow-AL-DPO,Zr3Si2Ni_relaxed.cif,0.0006946288,-1.426971766914491,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr3Si2Ni_relaxed.cif,-0.8091172,Zr3Si2Ni,5.166666666666667,1.462494064565354
InvDesFlow-AL-DPO,TlHgPd_relaxed.cif,-0.001874648,-0.4762223442702425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlHgPd_relaxed.cif,-0.10730867,TlHgPd,7.333333333333333,1.8856180831641267
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InvDesFlow-AL-DPO,Tm2Cd_relaxed.cif,-0.00053171813,-6.331039524371792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2Cd_relaxed.cif,-0.18279247,Tm2Cd,6.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Zn2H3Pt10_relaxed.cif,-0.0023635887,-0.3925694941794179,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn2H3Pt10_relaxed.cif,-0.21838045,Zn2H3Pt10,2.1333333333333333,2.1249836600678975
InvDesFlow-AL-DPO,Zr2Be4GaCu3_relaxed.cif,-0.001255136,-0.8304342761915537,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2Be4GaCu3_relaxed.cif,-0.3207105,Zr2Be4GaCu3,6.8,4.621688003316537
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InvDesFlow-AL-DPO,ZnCd(GaAu2)2_relaxed.cif,0.0007509552,-0.6404469328580766,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnCd(GaAu2)2_relaxed.cif,-0.18110807,ZnCd(GaAu2)2,6.0,1.3228756555322954
InvDesFlow-AL-DPO,Y3Ho3In3Te2Pb_relaxed.cif,-9.833649e-05,1.1458633687287588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y3Ho3In3Te2Pb_relaxed.cif,-0.8649509,Y3Ho3In3Te2Pb,6.0,0.0
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InvDesFlow-AL-DPO,VCrRe_relaxed.cif,-0.0015782341,-0.1099061790108368,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VCrRe_relaxed.cif,-0.19738719,VCrRe,8.0,0.0
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InvDesFlow-AL-DPO,Zr2SiIr3_relaxed.cif,0.0013780333,-1.1947537630747732e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2SiIr3_relaxed.cif,-0.93178284,Zr2SiIr3,8.333333333333334,3.2998316455372216
InvDesFlow-AL-DPO,V2SnPt_relaxed.cif,9.749085e-05,-0.9934770824846574,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/V2SnPt_relaxed.cif,-0.31855416,V2SnPt,12.0,0.0
InvDesFlow-AL-DPO,Zr12TiAu3_relaxed.cif,0.00052937865,-0.0185057163458015,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr12TiAu3_relaxed.cif,-0.18842386,Zr12TiAu3,11.125,1.2183492931011204
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InvDesFlow-AL-DPO,ZnCuAgPt_relaxed.cif,0.00018250942,-1.3083452245218168,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnCuAgPt_relaxed.cif,-0.18436712,ZnCuAgPt,9.0,0.0
InvDesFlow-AL-DPO,Tm3(WO5)2_relaxed.cif,1.000049,-1.2576497822363903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm3(WO5)2_relaxed.cif,-3.1540108,Tm3(WO5)2,2.3333333333333335,1.6599866130651644
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InvDesFlow-AL-DPO,TmMg3_relaxed.cif,0.00019083917,-1.0521914911541729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmMg3_relaxed.cif,-0.016297475,TmMg3,12.0,0.0
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InvDesFlow-AL-DPO,Tm(SiIr)2_relaxed.cif,0.00047408044,-7.761684921792529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm(SiIr)2_relaxed.cif,-0.9857228,Tm(SiIr)2,6.8,4.621688003316537
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InvDesFlow-AL-DPO,ZrHgTe_relaxed.cif,-0.0015873313,-0.1615575750840109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrHgTe_relaxed.cif,-0.6275683,ZrHgTe,4.666666666666667,1.247219128924647
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InvDesFlow-AL-DPO,Y2FeSn4_relaxed.cif,0.0006406382,-0.0584771048417012,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y2FeSn4_relaxed.cif,-0.49289784,Y2FeSn4,3.5714285714285716,2.9207211857515536
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InvDesFlow-AL-DPO,Y6CuTe4Se_relaxed.cif,0.0015386268,-8.558901021570015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y6CuTe4Se_relaxed.cif,-1.4267812,Y6CuTe4Se,5.0,1.0
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InvDesFlow-AL-DPO,Zr4H_relaxed.cif,0.000689324,-1.3133108025892418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr4H_relaxed.cif,-0.15535426,Zr4H,1.6,0.48989794855663565
InvDesFlow-AL-DPO,ZnH8N_relaxed.cif,0.9976809,-3.447509803527544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnH8N_relaxed.cif,-0.15934955,ZnH8N,1.2,0.4
InvDesFlow-AL-DPO,TmCuBr4_relaxed.cif,1.0001476,-0.1925023730221405,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmCuBr4_relaxed.cif,-1.6079901,TmCuBr4,2.6666666666666665,1.5986105077709065
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InvDesFlow-AL-DPO,TmSbRh2_relaxed.cif,-0.0009992197,-0.1989412665021907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmSbRh2_relaxed.cif,-0.7789012,TmSbRh2,12.0,0.0
InvDesFlow-AL-DPO,V2PI2O6F_relaxed.cif,1.000593,-1.007408236151349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/V2PI2O6F_relaxed.cif,-2.1656926,V2PI2O6F,1.6666666666666667,1.178511301977579
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InvDesFlow-AL-DPO,YTlCu_relaxed.cif,-0.00016619265,-1.4292219808038855,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YTlCu_relaxed.cif,-0.28318402,YTlCu,6.0,4.242640687119285
InvDesFlow-AL-DPO,Y4Os_relaxed.cif,0.0006254688,-6.815335839603424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y4Os_relaxed.cif,-0.17142846,Y4Os,3.2,2.4819347291981715
InvDesFlow-AL-DPO,YMnFe6Co5_relaxed.cif,-0.001814086,-1.1680494832179285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YMnFe6Co5_relaxed.cif,-0.092010885,YMnFe6Co5,7.3076923076923075,3.890513420431321
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InvDesFlow-AL-DPO,TmZr2Pd3_relaxed.cif,0.00017407537,-1.357895917731396,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmZr2Pd3_relaxed.cif,-0.7488632,TmZr2Pd3,8.666666666666666,0.7453559924999299
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InvDesFlow-AL-DPO,Tm8Ag2Ir_relaxed.cif,-0.00018956885,-4.9320758278733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm8Ag2Ir_relaxed.cif,-0.36160803,Tm8Ag2Ir,2.5454545454545454,1.9241827716833388
InvDesFlow-AL-DPO,YAl3Fe2_relaxed.cif,8.862093e-05,-8.276644308351527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YAl3Fe2_relaxed.cif,-0.43414953,YAl3Fe2,9.0,4.123105625617661
InvDesFlow-AL-DPO,VP2H2O9_relaxed.cif,0.99958885,-1.2840233897187443,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VP2H2O9_relaxed.cif,-2.2441669,VP2H2O9,1.5714285714285714,1.049781318335648
InvDesFlow-AL-DPO,ZrNbS2_relaxed.cif,0.00079926103,-7.885985480007212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrNbS2_relaxed.cif,-1.5858852,ZrNbS2,6.0,0.0
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InvDesFlow-AL-DPO,ZnSnIrPt_relaxed.cif,0.00010789186,-1.3409210903540172,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnSnIrPt_relaxed.cif,-0.2816605,ZnSnIrPt,10.0,0.0
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InvDesFlow-AL-DPO,Zn7Ga3Pt2_relaxed.cif,0.0007572323,-0.0160797105203954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn7Ga3Pt2_relaxed.cif,-0.3039829,Zn7Ga3Pt2,8.333333333333334,1.3123346456686351
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InvDesFlow-AL-DPO,Zr5Sn3_relaxed.cif,0.0007946193,-0.8549809011106303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr5Sn3_relaxed.cif,-0.54961795,Zr5Sn3,7.75,1.7853571071357126
InvDesFlow-AL-DPO,YbInCu2_relaxed.cif,-0.0013085455,-9.193582133958184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YbInCu2_relaxed.cif,-0.31205797,YbInCu2,5.0,1.5811388300841898
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InvDesFlow-AL-DPO,VMoRhW_relaxed.cif,-0.0010055006,-3.3207162569763606,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VMoRhW_relaxed.cif,-0.15379694,VMoRhW,8.5,0.8660254037844386
InvDesFlow-AL-DPO,ZnHIr2Rh_relaxed.cif,-0.0023718365,-1.7553326257829405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnHIr2Rh_relaxed.cif,-0.09783807,ZnHIr2Rh,4.8,3.919183588453085
InvDesFlow-AL-DPO,YTm2ScAu4_relaxed.cif,-0.0005826242,-0.1181541323799666,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YTm2ScAu4_relaxed.cif,-0.8927076,YTm2ScAu4,8.0,0.0
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InvDesFlow-AL-DPO,Tm6InCo2_relaxed.cif,-0.0012458935,-6.94721233863056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm6InCo2_relaxed.cif,-0.30091718,Tm6InCo2,2.6666666666666665,2.788866755113585
InvDesFlow-AL-DPO,ZrSiIr_relaxed.cif,0.0006171763,-1.8851302567694762e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrSiIr_relaxed.cif,-1.110238,ZrSiIr,6.333333333333333,3.299831645537222
InvDesFlow-AL-DPO,ZrCo4Rh_relaxed.cif,-0.0023387596,-5.7404945945570456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrCo4Rh_relaxed.cif,-0.31997597,ZrCo4Rh,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,ZrZnCdGa_relaxed.cif,-0.00037926435,-0.0399660366341277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrZnCdGa_relaxed.cif,-0.29392225,ZrZnCdGa,12.0,0.0
InvDesFlow-AL-DPO,Tm4Mg2In3_relaxed.cif,0.00012732297,-0.0362641336501704,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm4Mg2In3_relaxed.cif,-0.32188877,Tm4Mg2In3,9.0,2.3804761428476167
InvDesFlow-AL-DPO,ZnPdPtRh_relaxed.cif,0.00038207695,-6.6884706967578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnPdPtRh_relaxed.cif,-0.2730743,ZnPdPtRh,12.0,0.0
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InvDesFlow-AL-DPO,Tm2HfZrN4_relaxed.cif,1.0106232,-1.4957306308067978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2HfZrN4_relaxed.cif,-1.9719701,Tm2HfZrN4,6.0,0.0
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InvDesFlow-AL-DPO,TmHf(CrNi)2_relaxed.cif,0.0007061921,-7.175945420745517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmHf(CrNi)2_relaxed.cif,-0.17946094,TmHf(CrNi)2,8.333333333333334,4.068851871911234
InvDesFlow-AL-DPO,Zn15Ag_relaxed.cif,-0.00067681074,-0.0244440365536843,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn15Ag_relaxed.cif,-0.042501256,Zn15Ag,8.625,1.0532687216470449
InvDesFlow-AL-DPO,TlHg8_relaxed.cif,-0.002267696,-0.1093169999835166,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlHg8_relaxed.cif,0.12779528,TlHg8,8.0,0.0
InvDesFlow-AL-DPO,Tm8TlInPb_relaxed.cif,-0.00012736395,-1.0512540130101655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm8TlInPb_relaxed.cif,-0.26070362,Tm8TlInPb,8.363636363636363,3.4973425566675176
InvDesFlow-AL-DPO,ZnAg2Pd2PtAu_relaxed.cif,0.0007111542,-0.0029303352701284,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnAg2Pd2PtAu_relaxed.cif,-0.19043449,ZnAg2Pd2PtAu,12.0,0.0
InvDesFlow-AL-DPO,YbTmTl2_relaxed.cif,-0.0001690574,-6.68263519737179e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YbTmTl2_relaxed.cif,-0.35553694,YbTmTl2,8.0,0.0
InvDesFlow-AL-DPO,Tm6AlGe2_relaxed.cif,0.00012490153,-9.057472565980249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm6AlGe2_relaxed.cif,-0.56476486,Tm6AlGe2,6.666666666666667,2.0548046676563256
InvDesFlow-AL-DPO,TmTiO3_relaxed.cif,0.0009327978,-1.358693472369517,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmTiO3_relaxed.cif,-3.5416076,TmTiO3,3.1,1.1357816691600546
InvDesFlow-AL-DPO,Tm3IrPd_relaxed.cif,7.596612e-05,-0.9413229365765222,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm3IrPd_relaxed.cif,-0.8588755,Tm3IrPd,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Y4Tl_relaxed.cif,-0.0004461296,-0.0447229347641205,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y4Tl_relaxed.cif,-0.17353566,Y4Tl,5.133333333333334,1.3597385369580761
InvDesFlow-AL-DPO,ZrInAgAs_relaxed.cif,0.0005275719,-0.108212607237302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrInAgAs_relaxed.cif,-0.43963858,ZrInAgAs,4.0,1.0
InvDesFlow-AL-DPO,Zr2TlRh_relaxed.cif,-0.00038236007,-1.4517648148294755,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2TlRh_relaxed.cif,-0.48255187,Zr2TlRh,10.0,2.0
InvDesFlow-AL-DPO,Zn5(PdAu)2_relaxed.cif,0.00033728406,-0.0450594647017483,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn5(PdAu)2_relaxed.cif,-0.37821168,Zn5(PdAu)2,7.111111111111111,1.1967032904743342
InvDesFlow-AL-DPO,Tm2Fe8PtRh_relaxed.cif,-0.00041619688,-9.320389539075838e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2Fe8PtRh_relaxed.cif,-0.23074923,Tm2Fe8PtRh,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,VBr2_relaxed.cif,0.9991237,-5.8269013051475553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VBr2_relaxed.cif,-1.0297695,VBr2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Zn3Pd2AuF12_relaxed.cif,1.0024517,-0.0166513041434371,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn3Pd2AuF12_relaxed.cif,-1.9752002,Zn3Pd2AuF12,2.388888888888889,1.061387398585711
InvDesFlow-AL-DPO,TlGeCl4_relaxed.cif,1.0009087,-0.2915604238135402,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlGeCl4_relaxed.cif,-1.3267269,TlGeCl4,1.5,0.9574271077563381
InvDesFlow-AL-DPO,ZrScGa3Cu_relaxed.cif,-0.0010096282,-4.9365336369806366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrScGa3Cu_relaxed.cif,-0.50423205,ZrScGa3Cu,4.833333333333333,1.950783318453271
InvDesFlow-AL-DPO,Y3(GePt)4_relaxed.cif,-0.00021706149,-6.43319997567651e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y3(GePt)4_relaxed.cif,-0.98658013,Y3(GePt)4,6.0,3.541956316141483
InvDesFlow-AL-DPO,Zr2AlPd2_relaxed.cif,0.0006601624,-1.1106143354895321e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2AlPd2_relaxed.cif,-0.72993314,Zr2AlPd2,4.8,1.8330302779823362
InvDesFlow-AL-DPO,TmZnPdRh_relaxed.cif,6.005168e-06,-8.762441147288646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmZnPdRh_relaxed.cif,-0.8000107,TmZnPdRh,12.0,0.0
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InvDesFlow-AL-DPO,TmTlCoSe3_relaxed.cif,0.0011014193,-6.262650220453523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmTlCoSe3_relaxed.cif,-1.0484053,TmTlCoSe3,3.3333333333333335,2.134374745810949
InvDesFlow-AL-DPO,ZnAgAu2_relaxed.cif,0.0007020533,-4.333628881606831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnAgAu2_relaxed.cif,-0.13641253,ZnAgAu2,9.0,1.7320508075688772
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InvDesFlow-AL-DPO,Zn5Ga2Pt_relaxed.cif,0.0001584813,-0.6045094112843317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn5Ga2Pt_relaxed.cif,-0.22532852,Zn5Ga2Pt,7.0,1.5811388300841898
InvDesFlow-AL-DPO,Y3InNi8_relaxed.cif,-7.298961e-05,-9.785360153764845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y3InNi8_relaxed.cif,-0.4310039,Y3InNi8,9.333333333333334,4.714045207910316
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InvDesFlow-AL-DPO,Tm4ScZn2In_relaxed.cif,-0.00036478043,-3.836875911877949e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm4ScZn2In_relaxed.cif,-0.30472615,Tm4ScZn2In,7.0,3.3166247903554
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InvDesFlow-AL-DPO,Zr2AlSi_relaxed.cif,0.0012449101,-1.3121225630964676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2AlSi_relaxed.cif,-0.73488474,Zr2AlSi,4.5,2.5
InvDesFlow-AL-DPO,Zr6Hg3Au_relaxed.cif,-0.00046681985,-1.7033023500770876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr6Hg3Au_relaxed.cif,-0.20565504,Zr6Hg3Au,12.0,0.0
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InvDesFlow-AL-DPO,ZnIn(AgHg)4_relaxed.cif,7.517636e-05,-0.0221454335909602,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnIn(AgHg)4_relaxed.cif,0.0047952086,ZnIn(AgHg)4,6.8,1.2489995996796797
InvDesFlow-AL-DPO,ZrZn2Pd5_relaxed.cif,0.00014039129,-8.149237240006353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrZn2Pd5_relaxed.cif,-0.6268614,ZrZn2Pd5,11.5,0.5
InvDesFlow-AL-DPO,Zn6Cu5Ni_relaxed.cif,-0.0012976602,-1.362812449979543e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn6Cu5Ni_relaxed.cif,-0.10473512,Zn6Cu5Ni,12.0,0.0
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InvDesFlow-AL-DPO,Tm3Pd4Pb_relaxed.cif,1.7136335e-05,-0.700959983766467,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm3Pd4Pb_relaxed.cif,-0.86803067,Tm3Pd4Pb,8.0,0.0
InvDesFlow-AL-DPO,V4Sn3H5_relaxed.cif,-0.0006083548,-0.1165226908634984,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/V4Sn3H5_relaxed.cif,-0.20396525,V4Sn3H5,3.8333333333333335,2.3392781412696997
InvDesFlow-AL-DPO,YBi_relaxed.cif,-0.00061812997,-1.0994582168762529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YBi_relaxed.cif,-0.89813423,YBi,6.0,0.0
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InvDesFlow-AL-DPO,TlInCl3_relaxed.cif,1.0009161,-0.152436715855455,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlInCl3_relaxed.cif,-1.2070686,TlInCl3,2.7,1.8466185312619388
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InvDesFlow-AL-DPO,Tm8FeNi2_relaxed.cif,-0.0012612306,-4.842972238383396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm8FeNi2_relaxed.cif,-0.18451756,Tm8FeNi2,2.5454545454545454,1.9241827716833388
InvDesFlow-AL-DPO,Tm(Mg2Ga)2_relaxed.cif,0.0013710894,-1.252201667890852e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm(Mg2Ga)2_relaxed.cif,-0.2887772,Tm(Mg2Ga)2,3.142857142857143,3.6421567954234177
InvDesFlow-AL-DPO,YScBr6_relaxed.cif,0.9992415,-0.2109808823913128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YScBr6_relaxed.cif,-2.1700265,YScBr6,3.0,1.7320508075688772
InvDesFlow-AL-DPO,ZrCuSnClF6_relaxed.cif,0.99868906,-0.6499931156681623,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrCuSnClF6_relaxed.cif,-2.8274903,ZrCuSnClF6,2.0,1.1832159566199232
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InvDesFlow-AL-DPO,TlRhF3_relaxed.cif,1.0004787,-2.0600510205045377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlRhF3_relaxed.cif,-1.8337128,TlRhF3,3.0,1.5491933384829668
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InvDesFlow-AL-DPO,ZrZnPdAu_relaxed.cif,0.0006694384,-3.937762549232616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrZnPdAu_relaxed.cif,-0.5613321,ZrZnPdAu,8.0,0.0
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InvDesFlow-AL-DPO,YbMg2P2O9_relaxed.cif,0.99903893,-1.0577307723032825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YbMg2P2O9_relaxed.cif,-2.808426,YbMg2P2O9,2.5,1.880349511584026
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InvDesFlow-AL-DPO,YErCuHg_relaxed.cif,-0.0013791397,-7.402011449233536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YErCuHg_relaxed.cif,-0.36466897,YErCuHg,8.0,0.0
InvDesFlow-AL-DPO,TlCr2Hg(TeO7)2_relaxed.cif,0.998525,-0.385091819761845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlCr2Hg(TeO7)2_relaxed.cif,-1.3221147,TlCr2Hg(TeO7)2,1.9,1.374772708486752
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InvDesFlow-AL-DPO,ZrGaSnCl6_relaxed.cif,1.0019459,-0.3014665939921215,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrGaSnCl6_relaxed.cif,-1.7754145,ZrGaSnCl6,2.3333333333333335,1.632993161855452
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InvDesFlow-AL-DPO,TlSi(BO3)2_relaxed.cif,1.0013806,-3.017385314428179e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlSi(BO3)2_relaxed.cif,-2.5329535,TlSi(BO3)2,2.4,1.9595917942265424
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InvDesFlow-AL-DPO,Y3Ag_relaxed.cif,8.478016e-05,-4.709743907968715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y3Ag_relaxed.cif,-0.18255366,Y3Ag,6.0,1.4142135623730951
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InvDesFlow-AL-DPO,ZrPtAu2_relaxed.cif,0.00076354295,-0.0498221492946705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrPtAu2_relaxed.cif,-0.70412254,ZrPtAu2,12.0,0.0
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InvDesFlow-AL-DPO,Zr2Al3Cu_relaxed.cif,0.00039511546,-0.0399344564915866,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2Al3Cu_relaxed.cif,-0.42474052,Zr2Al3Cu,12.0,0.0
InvDesFlow-AL-DPO,YIn3_relaxed.cif,5.356595e-05,-5.9320981905734696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YIn3_relaxed.cif,-0.39703405,YIn3,12.0,0.0
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InvDesFlow-AL-DPO,Zr6Al2CN_relaxed.cif,-0.0013930127,-1.690705342736581,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr6Al2CN_relaxed.cif,-0.82433534,Zr6Al2CN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Zr2CrIn_relaxed.cif,0.00033452362,-1.7140982721355575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2CrIn_relaxed.cif,-0.13311565,Zr2CrIn,7.0,3.3166247903554
InvDesFlow-AL-DPO,Zr2CuPd3_relaxed.cif,0.00025101006,-0.0460039690163377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr2CuPd3_relaxed.cif,-0.6405916,Zr2CuPd3,10.666666666666666,1.4907119849998596
InvDesFlow-AL-DPO,Y2TeC_relaxed.cif,-0.00039265305,-6.73853354441216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y2TeC_relaxed.cif,-1.0358124,Y2TeC,4.5,1.5
InvDesFlow-AL-DPO,Tm(SiRu)2_relaxed.cif,-0.001067739,-1.5522445239979596e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm(SiRu)2_relaxed.cif,-0.8865236,Tm(SiRu)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,YZn2AgAu2_relaxed.cif,-0.000119727105,-0.7200555744733866,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YZn2AgAu2_relaxed.cif,-0.48825076,YZn2AgAu2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,Y3Al3Bi2Ru_relaxed.cif,-0.0003497973,-0.0583050348618829,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y3Al3Bi2Ru_relaxed.cif,-0.68762887,Y3Al3Bi2Ru,4.666666666666667,3.2998316455372216
InvDesFlow-AL-DPO,Y2SiRh_relaxed.cif,0.0002625361,-1.0175316948389204,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y2SiRh_relaxed.cif,-0.9052105,Y2SiRh,4.5,2.5
InvDesFlow-AL-DPO,ZnInPb2_relaxed.cif,-0.00018606707,-0.8471307906486668,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnInPb2_relaxed.cif,-0.0052799284,ZnInPb2,4.5,1.6583123951777
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InvDesFlow-AL-DPO,ZrHgRh_relaxed.cif,-0.0014838502,-0.9377704420254124,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrHgRh_relaxed.cif,-0.52075124,ZrHgRh,4.333333333333333,1.247219128924647
InvDesFlow-AL-DPO,ZnSb2As2Pt7_relaxed.cif,-0.00072711706,-5.208858976036901e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnSb2As2Pt7_relaxed.cif,-0.4352514,ZnSb2As2Pt7,4.666666666666667,3.5433819375782165
InvDesFlow-AL-DPO,Tm2Ga3_relaxed.cif,-0.00074052066,-1.054083936868919e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2Ga3_relaxed.cif,-0.6509439,Tm2Ga3,5.4,2.65329983228432
InvDesFlow-AL-DPO,Yb2H10NO3_relaxed.cif,0.99926233,-1.501452061472247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Yb2H10NO3_relaxed.cif,-1.3343298,Yb2H10NO3,1.625,1.4086784586980805
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InvDesFlow-AL-DPO,TmScOs4_relaxed.cif,-0.0005456656,-7.263045127144566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmScOs4_relaxed.cif,-0.38275725,TmScOs4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,YCoNiP2_relaxed.cif,-0.00080677494,-0.0093182133759244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YCoNiP2_relaxed.cif,-1.0138375,YCoNiP2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Y3ZnRu2_relaxed.cif,-0.0016999766,-1.1204370400860726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y3ZnRu2_relaxed.cif,-0.36260813,Y3ZnRu2,8.0,0.0
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InvDesFlow-AL-DPO,TmTl2SnS4_relaxed.cif,1.0019352,-5.44993092439581,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmTl2SnS4_relaxed.cif,-1.2743828,TmTl2SnS4,4.5,1.5
InvDesFlow-AL-DPO,Zn4GaHg8Au_relaxed.cif,-0.0013439432,-0.3312648046859197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn4GaHg8Au_relaxed.cif,-0.008396089,Zn4GaHg8Au,3.9285714285714284,1.8694646183289145
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InvDesFlow-AL-DPO,YbMg2Pd_relaxed.cif,-0.0017059855,-9.80243213804908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YbMg2Pd_relaxed.cif,-0.48688206,YbMg2Pd,4.5,2.598076211353316
InvDesFlow-AL-DPO,ZrScReRh_relaxed.cif,-0.0007706359,-8.65109267845335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrScReRh_relaxed.cif,-0.5839365,ZrScReRh,8.0,0.0
InvDesFlow-AL-DPO,Tm2GaCu_relaxed.cif,-0.000743255,-0.8039631855010682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2GaCu_relaxed.cif,-0.4385692,Tm2GaCu,8.0,0.0
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InvDesFlow-AL-DPO,ZnAg2_relaxed.cif,0.00011275709,-8.846769140878887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnAg2_relaxed.cif,-0.048981145,ZnAg2,12.0,0.0
InvDesFlow-AL-DPO,Zn2Cd_relaxed.cif,-0.0012696721,-0.7255460262484009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn2Cd_relaxed.cif,-0.002010569,Zn2Cd,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Tm6GaHg2_relaxed.cif,-0.0008764714,-5.2714938293747935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm6GaHg2_relaxed.cif,-0.38482243,Tm6GaHg2,4.888888888888889,1.9688939051854832
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InvDesFlow-AL-DPO,ZrC_relaxed.cif,-0.0009056255,-2.416118685643207e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrC_relaxed.cif,-0.71349,ZrC,6.0,0.0
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InvDesFlow-AL-DPO,Y5In3_relaxed.cif,-0.00021174178,-3.834748380903703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y5In3_relaxed.cif,-0.42255923,Y5In3,7.5,2.3979157616563596
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InvDesFlow-AL-DPO,ZrInPtRh_relaxed.cif,-0.00085450336,-3.3957810886619354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrInPtRh_relaxed.cif,-0.79397285,ZrInPtRh,12.0,0.0
InvDesFlow-AL-DPO,Zn2Ga3_relaxed.cif,0.00019494072,-0.0268879665954214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn2Ga3_relaxed.cif,0.101769716,Zn2Ga3,11.75,0.5361902647381804
InvDesFlow-AL-DPO,VPH4O9_relaxed.cif,0.9993892,-0.5391163636174494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/VPH4O9_relaxed.cif,-1.6473942,VPH4O9,1.2666666666666666,0.9977753031397179
InvDesFlow-AL-DPO,TlInPbI2Br7_relaxed.cif,0.999668,-0.3425520504437228,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlInPbI2Br7_relaxed.cif,-1.011503,TlInPbI2Br7,1.8333333333333333,0.6871842709362769
InvDesFlow-AL-DPO,ZnFeAgGeAu3_relaxed.cif,0.0005109161,-0.012839199273507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnFeAgGeAu3_relaxed.cif,0.0125781,ZnFeAgGeAu3,7.285714285714286,1.9430672155336348
InvDesFlow-AL-DPO,Y2CdS_relaxed.cif,-0.0020062663,-0.1393227797835443,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y2CdS_relaxed.cif,-1.299778,Y2CdS,4.5,1.5
InvDesFlow-AL-DPO,Zr3BeZnP2_relaxed.cif,0.000120740384,-0.0631437136034156,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zr3BeZnP2_relaxed.cif,-0.95686555,Zr3BeZnP2,5.428571428571429,2.8713930346059686
InvDesFlow-AL-DPO,TlReF6_relaxed.cif,0.0026782416,-0.7440564801686826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlReF6_relaxed.cif,-2.3803854,TlReF6,2.25,2.165063509461097
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InvDesFlow-AL-DPO,ZnPdPtAu_relaxed.cif,0.0007538572,-0.0586854576147015,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnPdPtAu_relaxed.cif,-0.28176746,ZnPdPtAu,10.0,2.0
InvDesFlow-AL-DPO,Zn3NiAu8_relaxed.cif,0.0006930083,-0.008067148822225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Zn3NiAu8_relaxed.cif,-0.11300574,Zn3NiAu8,10.083333333333334,1.0374916331657278
InvDesFlow-AL-DPO,YCuHg_relaxed.cif,-0.0011054389,-5.73696807932327e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/YCuHg_relaxed.cif,-0.38712907,YCuHg,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,ZnH9O5_relaxed.cif,0.99628127,-3.627922967884594,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnH9O5_relaxed.cif,-1.3403828,ZnH9O5,1.4,0.6110100926607788
InvDesFlow-AL-DPO,TlTe15_relaxed.cif,0.0033247694,-0.0288385087680158,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TlTe15_relaxed.cif,-0.2570783,TlTe15,2.5,0.7071067811865476
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InvDesFlow-AL-DPO,ZrTiRu_relaxed.cif,-0.00028746575,-4.341729375327347,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrTiRu_relaxed.cif,-0.42726594,ZrTiRu,5.333333333333333,6.128258770283412
InvDesFlow-AL-DPO,ZrInPb2_relaxed.cif,0.0005815774,-0.0392768306138315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrInPb2_relaxed.cif,-0.1493266,ZrInPb2,10.25,1.479019945774904
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InvDesFlow-AL-DPO,ZnCdNi2Pd4Au_relaxed.cif,2.7354807e-05,-7.435002365434799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnCdNi2Pd4Au_relaxed.cif,-0.25532034,ZnCdNi2Pd4Au,11.88888888888889,0.3142696805273545
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InvDesFlow-AL-DPO,ZnPd6_relaxed.cif,0.00012045354,-7.928174315304268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnPd6_relaxed.cif,-0.27029574,ZnPd6,12.0,0.0
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InvDesFlow-AL-DPO,Y4Ho4Er3_relaxed.cif,-0.0014177486,-0.2170520054117272,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Y4Ho4Er3_relaxed.cif,0.044264317,Y4Ho4Er3,7.090909090909091,3.8483655433666772
InvDesFlow-AL-DPO,ZrAl3Ag8_relaxed.cif,0.0011600219,-0.1754953438149583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZrAl3Ag8_relaxed.cif,-0.113600895,ZrAl3Ag8,6.916666666666667,2.289771944005681
InvDesFlow-AL-DPO,TmFe2P_relaxed.cif,-0.00044288114,-2.213709706798732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/TmFe2P_relaxed.cif,-0.7582407,TmFe2P,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Tm2CdSi2_relaxed.cif,0.00025831535,-7.61117996926512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/Tm2CdSi2_relaxed.cif,-0.6356435,Tm2CdSi2,3.6,2.244994432064365
InvDesFlow-AL-DPO,ZnAg2HgPdAu5_relaxed.cif,0.00030831248,-0.0962272085915058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnAg2HgPdAu5_relaxed.cif,-0.0696627,ZnAg2HgPdAu5,12.0,0.0
InvDesFlow-AL-DPO,ZnCdHg_relaxed.cif,-0.0013121478,-0.5426835629820891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu3_part2/ZnCdHg_relaxed.cif,-0.0031594187,ZnCdHg,4.666666666666667,3.2998316455372216
InvDesFlow-AL-DPO,Mg2Tl2InBr7_relaxed.cif,0.99681544,-0.803140031938009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Tl2InBr7_relaxed.cif,-1.4581394,Mg2Tl2InBr7,3.1666666666666665,1.818118685772619
InvDesFlow-AL-DPO,LuHfCN_relaxed.cif,-0.00041288137,-0.0153955498769769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuHfCN_relaxed.cif,-1.4436326,LuHfCN,6.0,0.0
InvDesFlow-AL-DPO,LiTiO3_relaxed.cif,1.0011218,-1.0586765624633487,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiO3_relaxed.cif,-2.7440455,LiTiO3,2.1,1.1357816691600546
InvDesFlow-AL-DPO,LiTl4OF10_relaxed.cif,0.99985325,-0.0556144738805521,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl4OF10_relaxed.cif,-2.1476378,LiTl4OF10,2.75,1.4361406616345072
InvDesFlow-AL-DPO,MnNbGaPd6_relaxed.cif,0.0004986003,-0.03016606721547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbGaPd6_relaxed.cif,-0.4326803,MnNbGaPd6,11.666666666666666,0.6666666666666666
InvDesFlow-AL-DPO,LiZnAgAu_relaxed.cif,-0.0016463771,-1.3760758813660097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnAgAu_relaxed.cif,-0.3129579,LiZnAgAu,8.0,0.0
InvDesFlow-AL-DPO,MnCo2Pd_relaxed.cif,-0.0012462512,-1.114785907569499,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCo2Pd_relaxed.cif,-0.03058578,MnCo2Pd,9.0,3.3166247903554
InvDesFlow-AL-DPO,Mg7Sn11Hg2_relaxed.cif,-0.0009279251,-0.0079279899877733,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg7Sn11Hg2_relaxed.cif,-0.07786168,Mg7Sn11Hg2,10.7,1.6462077633154328
InvDesFlow-AL-DPO,LiRuCl6_relaxed.cif,0.0008061938,-0.9210954032828264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiRuCl6_relaxed.cif,-1.2569003,LiRuCl6,2.5,2.0615528128088303
InvDesFlow-AL-DPO,LiH10N2O_relaxed.cif,0.999586,-0.9722208253818384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH10N2O_relaxed.cif,-0.6744865,LiH10N2O,1.6428571428571428,0.9715336077668174
InvDesFlow-AL-DPO,LiTl(Cd3In)2_relaxed.cif,-0.0034580678,-0.0195426438661943,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl(Cd3In)2_relaxed.cif,-0.08726238,LiTl(Cd3In)2,10.3,0.7810249675906655
InvDesFlow-AL-DPO,LiGd4Tm(SnO6)2_relaxed.cif,0.85250545,-1.0559460468313029,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGd4Tm(SnO6)2_relaxed.cif,-3.2508876,LiGd4Tm(SnO6)2,3.7,1.4866068747318506
InvDesFlow-AL-DPO,Lu2ZnIr2_relaxed.cif,0.0013348386,-6.626147152106615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2ZnIr2_relaxed.cif,-0.8407903,Lu2ZnIr2,4.4,0.4898979485566356
InvDesFlow-AL-DPO,MgGa11Au8_relaxed.cif,0.0010932535,-0.0051504791132539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGa11Au8_relaxed.cif,-0.23531914,MgGa11Au8,5.5,1.5968719422671311
InvDesFlow-AL-DPO,Mo3H2O9_relaxed.cif,0.99864817,-0.9398904088937912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo3H2O9_relaxed.cif,-1.7823669,Mo3H2O9,1.5714285714285714,0.8206518066482901
InvDesFlow-AL-DPO,Mg4TlIn7_relaxed.cif,-0.0010409616,-1.000429666432944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4TlIn7_relaxed.cif,-0.03060621,Mg4TlIn7,12.0,0.0
InvDesFlow-AL-DPO,MgPbCl4_relaxed.cif,1.0003569,-1.0439569081079173e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgPbCl4_relaxed.cif,-1.887741,MgPbCl4,3.0,2.160246899469287
InvDesFlow-AL-DPO,LiPbS2_relaxed.cif,0.9977683,-8.798892767183514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPbS2_relaxed.cif,-0.99247634,LiPbS2,5.0,1.0
InvDesFlow-AL-DPO,Mn2FeS4_relaxed.cif,0.00024358556,-7.044309773944573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2FeS4_relaxed.cif,-0.88899875,Mn2FeS4,5.142857142857143,0.832993127835043
InvDesFlow-AL-DPO,LiIrN2_relaxed.cif,-0.0013461821,-1.185013233453748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIrN2_relaxed.cif,0.026026502,LiIrN2,5.0,0.7071067811865476
InvDesFlow-AL-DPO,LiMgSc2Cd2CuRh_relaxed.cif,-0.00047159567,-0.0741366320041881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgSc2Cd2CuRh_relaxed.cif,-0.39315742,LiMgSc2Cd2CuRh,5.375,2.9553976043842223
InvDesFlow-AL-DPO,LiHoTmTl_relaxed.cif,-0.00059251115,-0.768925447422547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoTmTl_relaxed.cif,-0.19605058,LiHoTmTl,12.0,0.0
InvDesFlow-AL-DPO,Mg2ZnCd_relaxed.cif,-0.0008133799,-0.8660548056346183,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2ZnCd_relaxed.cif,-0.08889073,Mg2ZnCd,8.0,0.0
InvDesFlow-AL-DPO,Mg2ZnPd3_relaxed.cif,-0.0003880039,-0.7209184468455911,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2ZnPd3_relaxed.cif,-0.64163005,Mg2ZnPd3,8.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Na(Te2Cl5)2_relaxed.cif,1.0004798,-0.1788153690213035,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(Te2Cl5)2_relaxed.cif,-1.1184653,Na(Te2Cl5)2,1.7333333333333334,1.2364824660660936
InvDesFlow-AL-DPO,MgZn5(PdRh2)2_relaxed.cif,-0.00038050488,-8.5791041946791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn5(PdRh2)2_relaxed.cif,-0.4301454,MgZn5(PdRh2)2,9.583333333333334,1.4409680388158819
InvDesFlow-AL-DPO,LiRh5_relaxed.cif,-0.0014050156,-7.915679974870998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiRh5_relaxed.cif,-0.09806843,LiRh5,12.0,0.0
InvDesFlow-AL-DPO,LiEr2ZnCd6Cu_relaxed.cif,-0.0032671243,-0.3542565295868108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEr2ZnCd6Cu_relaxed.cif,-0.25913,LiEr2ZnCd6Cu,4.090909090909091,1.729663417312768
InvDesFlow-AL-DPO,MnFe13Si2_relaxed.cif,-0.0011572614,-1.6488899116011798e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe13Si2_relaxed.cif,-0.16984822,MnFe13Si2,8.0,0.0
InvDesFlow-AL-DPO,LuS_relaxed.cif,-0.0015770942,-1.0811735800438757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuS_relaxed.cif,-2.1711156,LuS,6.0,0.0
InvDesFlow-AL-DPO,LiGaCuSi_relaxed.cif,1.9658357e-05,-3.0448540572204266,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaCuSi_relaxed.cif,-0.06846827,LiGaCuSi,10.0,0.0
InvDesFlow-AL-DPO,Mg2HgPb_relaxed.cif,-0.000849504,-6.495602084249106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2HgPb_relaxed.cif,-0.14006147,Mg2HgPb,7.5,2.8722813232690143
InvDesFlow-AL-DPO,LiGa(CuAu3)2_relaxed.cif,-0.0010679774,-0.0186953988790634,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa(CuAu3)2_relaxed.cif,-0.19724724,LiGa(CuAu3)2,10.0,1.0954451150103321
InvDesFlow-AL-DPO,LiY2Tl2AsS8_relaxed.cif,1.0002539,-0.1513862599456631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2Tl2AsS8_relaxed.cif,-1.2680656,LiY2Tl2AsS8,4.214285714285714,1.3720980508784677
InvDesFlow-AL-DPO,Na(HO)2_relaxed.cif,0.9983592,-0.6917081520889018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(HO)2_relaxed.cif,-1.412541,Na(HO)2,2.3,2.0024984394500787
InvDesFlow-AL-DPO,Mn2FeHRu_relaxed.cif,-0.0033377782,-2.379384931465403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2FeHRu_relaxed.cif,-0.063652106,Mn2FeHRu,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiHgPdF6_relaxed.cif,0.998608,-2.4945781928937203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHgPdF6_relaxed.cif,-2.0588267,LiHgPdF6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,Mn2CuC_relaxed.cif,-0.0015060529,-2.2010934618467225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2CuC_relaxed.cif,-0.012787089,Mn2CuC,6.0,3.6742346141747673
InvDesFlow-AL-DPO,MoPtRh4_relaxed.cif,-0.0018627495,-0.0329765370908154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPtRh4_relaxed.cif,-0.17417113,MoPtRh4,12.0,0.0
InvDesFlow-AL-DPO,LiTl3Ag3Br8_relaxed.cif,0.9979272,-0.0883765276537356,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl3Ag3Br8_relaxed.cif,-0.73723054,LiTl3Ag3Br8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,LiPrSi2Pd_relaxed.cif,0.00071618706,-0.1133461297922962,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrSi2Pd_relaxed.cif,-0.7962835,LiPrSi2Pd,6.8,4.621688003316537
InvDesFlow-AL-DPO,LiLa2ZnAu2_relaxed.cif,-0.00035439804,-1.057865076100254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2ZnAu2_relaxed.cif,-0.66004694,LiLa2ZnAu2,6.333333333333333,2.357022603955158
InvDesFlow-AL-DPO,MnFeCu2(NiRh)2_relaxed.cif,-0.00069057196,-1.2772734239494945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFeCu2(NiRh)2_relaxed.cif,-0.075916156,MnFeCu2(NiRh)2,12.0,0.0
InvDesFlow-AL-DPO,LiHgPb2_relaxed.cif,-0.0026965998,-0.0307404851526093,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHgPb2_relaxed.cif,-0.16298723,LiHgPb2,6.5,4.716990566028302
InvDesFlow-AL-DPO,Mg3Hg7_relaxed.cif,-0.000953231,-0.2707485922124541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Hg7_relaxed.cif,-0.1512013,Mg3Hg7,6.4,1.9595917942265424
InvDesFlow-AL-DPO,LiSn2Bi4O11_relaxed.cif,-0.00034336746,-4.066795006527558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSn2Bi4O11_relaxed.cif,-1.8347949,LiSn2Bi4O11,2.888888888888889,1.4098419489388356
InvDesFlow-AL-DPO,LiMg3Sc2(CdIn2)2_relaxed.cif,-0.0011781417,-9.478681843599913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg3Sc2(CdIn2)2_relaxed.cif,-0.2513566,LiMg3Sc2(CdIn2)2,11.833333333333334,0.372677996249965
InvDesFlow-AL-DPO,MnPt4_relaxed.cif,-0.0005601011,1.8933956570773643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPt4_relaxed.cif,-0.26395532,MnPt4,12.0,0.0
InvDesFlow-AL-DPO,LiHfN2_relaxed.cif,0.020065393,-2.3718854658943362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHfN2_relaxed.cif,-1.534136,LiHfN2,5.0,0.7071067811865476
InvDesFlow-AL-DPO,LiTeSe7_relaxed.cif,0.9965563,-0.3654148405885298,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTeSe7_relaxed.cif,-0.6289634,LiTeSe7,1.8888888888888888,0.5665577237325317
InvDesFlow-AL-DPO,Na2Ag4Hg3Te5_relaxed.cif,0.019870277,-0.3736866412023849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ag4Hg3Te5_relaxed.cif,-0.37194723,Na2Ag4Hg3Te5,3.9285714285714284,1.1627728997214075
InvDesFlow-AL-DPO,LiInSn2F7_relaxed.cif,0.9976406,-6.52481563418247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInSn2F7_relaxed.cif,-2.6843772,LiInSn2F7,2.272727272727273,0.9620913858416692
InvDesFlow-AL-DPO,MnPbBr6_relaxed.cif,1.0004892,-0.4778192789059867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPbBr6_relaxed.cif,-1.1379522,MnPbBr6,2.25,2.165063509461097
InvDesFlow-AL-DPO,MgZnGaAu_relaxed.cif,0.0002368465,-0.821556560361936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnGaAu_relaxed.cif,-0.3202213,MgZnGaAu,12.0,0.0
InvDesFlow-AL-DPO,Mg3ZnHgO5_relaxed.cif,0.2884572,-1.2036138922317037,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3ZnHgO5_relaxed.cif,-2.2078147,Mg3ZnHgO5,5.0,0.4472135954999579
InvDesFlow-AL-DPO,LiNbAlGa_relaxed.cif,-0.00072076917,-0.061041690566821,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNbAlGa_relaxed.cif,-0.31809753,LiNbAlGa,12.0,0.0
InvDesFlow-AL-DPO,MgVHC_relaxed.cif,-0.0009188019,-0.4336593527785936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgVHC_relaxed.cif,-0.26881358,MgVHC,4.083333333333333,1.6051133570215186
InvDesFlow-AL-DPO,Mg2Zn2CdHg2Pb5_relaxed.cif,-0.000982888,-0.3038364199962181,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Zn2CdHg2Pb5_relaxed.cif,-0.06352744,Mg2Zn2CdHg2Pb5,5.083333333333333,0.759202798262025
InvDesFlow-AL-DPO,LiMgCd6InSn3_relaxed.cif,-0.00044111535,-0.2399493255616265,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgCd6InSn3_relaxed.cif,-0.088130765,LiMgCd6InSn3,7.5,2.3979157616563596
InvDesFlow-AL-DPO,LiSnPb3Se_relaxed.cif,0.00020601228,-1.2489796268547464,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSnPb3Se_relaxed.cif,-0.30565673,LiSnPb3Se,6.0,0.0
InvDesFlow-AL-DPO,MgCu4Ge_relaxed.cif,-0.00080352277,-0.0104142884429794,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCu4Ge_relaxed.cif,-0.11430745,MgCu4Ge,12.0,0.0
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InvDesFlow-AL-DPO,MnInPdRh_relaxed.cif,-0.0016831905,-1.199897343527137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnInPdRh_relaxed.cif,-0.3667224,MnInPdRh,8.0,0.0
InvDesFlow-AL-DPO,LiY(ZnCu)2_relaxed.cif,-0.0013693757,-1.0406074187461969,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY(ZnCu)2_relaxed.cif,-0.25362486,LiY(ZnCu)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,MgZnCoRh_relaxed.cif,-0.00024334714,-1.3464446775745336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnCoRh_relaxed.cif,-0.3074141,MgZnCoRh,8.0,0.0
InvDesFlow-AL-DPO,LiSm(GaCu2)2_relaxed.cif,-0.0016736463,-1.1326145943591205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm(GaCu2)2_relaxed.cif,-0.29262316,LiSm(GaCu2)2,6.5,2.7386127875258306
InvDesFlow-AL-DPO,LuNi3_relaxed.cif,-0.00046861917,-7.93941360246408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuNi3_relaxed.cif,-0.381998,LuNi3,12.0,0.0
InvDesFlow-AL-DPO,LiV3FeCl15_relaxed.cif,0.9991282,-0.0937513896844976,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiV3FeCl15_relaxed.cif,-1.5630296,LiV3FeCl15,2.0,1.140175425099138
InvDesFlow-AL-DPO,MnS2Cl_relaxed.cif,0.0026294366,-0.3572387009526807,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnS2Cl_relaxed.cif,-0.92291,MnS2Cl,2.75,2.0463381929681126
InvDesFlow-AL-DPO,LiHg2S2O9_relaxed.cif,0.9977311,-0.5464606163965439,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg2S2O9_relaxed.cif,-1.5688828,LiHg2S2O9,1.8571428571428572,1.1866605518454392
InvDesFlow-AL-DPO,LiMg(GaO2)3_relaxed.cif,0.9984113,-0.1239015234662562,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg(GaO2)3_relaxed.cif,-2.400969,LiMg(GaO2)3,3.727272727272727,0.616575453011388
InvDesFlow-AL-DPO,LiSm2SbO6_relaxed.cif,0.99983597,-0.0235868450849462,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm2SbO6_relaxed.cif,-3.0248528,LiSm2SbO6,3.3,2.238302928559939
InvDesFlow-AL-DPO,LiSiMo2H3CO12_relaxed.cif,0.99937654,-1.2076280349522104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSiMo2H3CO12_relaxed.cif,-2.0217717,LiSiMo2H3CO12,1.7,1.0999999999999999
InvDesFlow-AL-DPO,LiZnGaIr_relaxed.cif,-0.0016900972,-1.242761922721287e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnGaIr_relaxed.cif,-0.43179223,LiZnGaIr,8.0,0.0
InvDesFlow-AL-DPO,MoPtAu6_relaxed.cif,0.00038425624,-0.6576284416458109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPtAu6_relaxed.cif,0.018748522,MoPtAu6,11.25,1.3919410907075054
InvDesFlow-AL-DPO,MgScAlCu_relaxed.cif,-6.9856644e-05,-2.2023609515055824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScAlCu_relaxed.cif,-0.30074,MgScAlCu,4.5,2.598076211353316
InvDesFlow-AL-DPO,LiSb2Pd3_relaxed.cif,-0.0007885136,-0.0928274715965417,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSb2Pd3_relaxed.cif,-0.56715775,LiSb2Pd3,10.0,1.4142135623730951
InvDesFlow-AL-DPO,LiMgGaRu_relaxed.cif,-0.00054427236,-8.961620971788381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgGaRu_relaxed.cif,-0.24520922,LiMgGaRu,8.0,0.0
InvDesFlow-AL-DPO,MgNb3O6_relaxed.cif,-0.0010397136,-0.0783961977922485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgNb3O6_relaxed.cif,-2.8277884,MgNb3O6,4.2,1.2489995996796797
InvDesFlow-AL-DPO,Lu2CoRh_relaxed.cif,-0.000876192,-1.0822353836896917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2CoRh_relaxed.cif,-0.64429325,Lu2CoRh,8.0,0.0
InvDesFlow-AL-DPO,MnGaCu2N_relaxed.cif,-0.0008523911,-7.415269510873622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGaCu2N_relaxed.cif,-0.022761568,MnGaCu2N,4.8,3.919183588453085
InvDesFlow-AL-DPO,MnCd2(OF)2_relaxed.cif,1.0000836,-2.339714632019558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCd2(OF)2_relaxed.cif,-2.0352848,MnCd2(OF)2,2.857142857142857,0.8329931278350429
InvDesFlow-AL-DPO,LiSmYRh_relaxed.cif,-0.0011616163,-8.756242851165609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmYRh_relaxed.cif,-0.40029567,LiSmYRh,8.0,0.0
InvDesFlow-AL-DPO,LiErHg2_relaxed.cif,-0.002707772,-9.226162212217241e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErHg2_relaxed.cif,-0.43683463,LiErHg2,8.5,0.5
InvDesFlow-AL-DPO,Mg3ZnIn2(Pd3Au)2_relaxed.cif,-0.0013426766,-0.0152080132560746,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3ZnIn2(Pd3Au)2_relaxed.cif,-0.56532395,Mg3ZnIn2(Pd3Au)2,10.285714285714286,0.7953949089757174
InvDesFlow-AL-DPO,Mg2ZrNi4_relaxed.cif,-4.5336783e-05,-2.49823027416947,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2ZrNi4_relaxed.cif,-0.31199124,Mg2ZrNi4,5.142857142857143,3.440455593940656
InvDesFlow-AL-DPO,MgZrScAg_relaxed.cif,-0.0005619228,-1.5558549466571332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZrScAg_relaxed.cif,-0.13360803,MgZrScAg,11.0,1.7320508075688772
InvDesFlow-AL-DPO,N4ClO13_relaxed.cif,0.99859643,-0.2351363230881006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/N4ClO13_relaxed.cif,-0.6990148,N4ClO13,1.4444444444444444,0.6849348892187752
InvDesFlow-AL-DPO,MgTl2GeCl6_relaxed.cif,0.99966383,-0.406797605528073,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl2GeCl6_relaxed.cif,-1.5670477,MgTl2GeCl6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,LiGaCuPd_relaxed.cif,-0.0016833693,-9.503478124896677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaCuPd_relaxed.cif,-0.4282289,LiGaCuPd,12.0,0.0
InvDesFlow-AL-DPO,LiIn3Sn_relaxed.cif,0.00023745373,-0.0164893208985572,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn3Sn_relaxed.cif,-0.15326878,LiIn3Sn,11.8,0.39999999999999997
InvDesFlow-AL-DPO,LiZn3Cu2_relaxed.cif,-0.0011803433,-1.068042998299966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn3Cu2_relaxed.cif,-0.14916763,LiZn3Cu2,8.0,0.0
InvDesFlow-AL-DPO,LiTbInRh_relaxed.cif,-0.0010415316,3.4071395043080325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbInRh_relaxed.cif,-0.6078538,LiTbInRh,8.0,0.0
InvDesFlow-AL-DPO,MnFe2Co5Ni2Mo_relaxed.cif,-0.0011805892,-0.0701073935372938,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe2Co5Ni2Mo_relaxed.cif,-0.04754673,MnFe2Co5Ni2Mo,12.0,0.0
InvDesFlow-AL-DPO,LiMgZn7Pd3_relaxed.cif,-0.00037175417,-0.0185443164975179,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgZn7Pd3_relaxed.cif,-0.4006055,LiMgZn7Pd3,11.333333333333334,0.8498365855987975
InvDesFlow-AL-DPO,Mg2SnBi3SbSe9_relaxed.cif,0.9980128,-0.1711252213067229,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2SnBi3SbSe9_relaxed.cif,-0.6882,Mg2SnBi3SbSe9,3.0,0.6123724356957945
InvDesFlow-AL-DPO,MgGaAu6_relaxed.cif,0.00018240139,-0.1919706150922313,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGaAu6_relaxed.cif,-0.27325466,MgGaAu6,12.0,0.0
InvDesFlow-AL-DPO,LiSi2B2O9_relaxed.cif,1.0001806,-0.8518038910749692,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSi2B2O9_relaxed.cif,-2.505078,LiSi2B2O9,1.7857142857142858,1.0126747770541304
InvDesFlow-AL-DPO,MnTlPH3F10_relaxed.cif,1.0011069,-0.4967082911150557,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTlPH3F10_relaxed.cif,-2.4296017,MnTlPH3F10,1.625,1.2183492931011204
InvDesFlow-AL-DPO,LiTmAlGa_relaxed.cif,-0.0015541464,-1.6360879652423863,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmAlGa_relaxed.cif,-0.4368741,LiTmAlGa,12.0,0.0
InvDesFlow-AL-DPO,LiMnNbPd_relaxed.cif,0.0013116896,-1.1992488562335e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnNbPd_relaxed.cif,-0.18915072,LiMnNbPd,8.0,0.0
InvDesFlow-AL-DPO,Mn3Pt5_relaxed.cif,-0.0016735345,-7.96267685346985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3Pt5_relaxed.cif,-0.35238296,Mn3Pt5,12.0,0.0
InvDesFlow-AL-DPO,LiTb(SiRh)2_relaxed.cif,0.0005179979,-9.81753054863209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(SiRh)2_relaxed.cif,-0.9711081,LiTb(SiRh)2,6.666666666666667,2.68741924943285
InvDesFlow-AL-DPO,LiNiAu_relaxed.cif,-0.0010322854,-2.130666961774519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNiAu_relaxed.cif,-0.30132648,LiNiAu,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,LiMgZn2Ga3Ge_relaxed.cif,0.00022915006,-0.0760494531519985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgZn2Ga3Ge_relaxed.cif,-0.16321008,LiMgZn2Ga3Ge,11.875,0.33071891388307384
InvDesFlow-AL-DPO,LiGdHoCd_relaxed.cif,-0.0017762706,-9.052281568052637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGdHoCd_relaxed.cif,-0.15482497,LiGdHoCd,8.0,0.0
InvDesFlow-AL-DPO,MgAl(GePt2)2_relaxed.cif,0.0003305003,-0.7260239158358933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAl(GePt2)2_relaxed.cif,-0.6615206,MgAl(GePt2)2,6.625,2.496873044429772
InvDesFlow-AL-DPO,Mn2Tl2OsO6_relaxed.cif,2.9981136e-05,-0.9082391525208836,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Tl2OsO6_relaxed.cif,-1.5760365,Mn2Tl2OsO6,3.6363636363636362,2.185602778212965
InvDesFlow-AL-DPO,LiTlInBi_relaxed.cif,0.98703206,-1.5592006062145725,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlInBi_relaxed.cif,-0.134497,LiTlInBi,8.0,0.0
InvDesFlow-AL-DPO,Na2Ag9_relaxed.cif,-0.0014326945,-0.7328729784222351,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ag9_relaxed.cif,1.5705824e-05,Na2Ag9,7.636363636363637,3.4712514712794147
InvDesFlow-AL-DPO,Na2Ca(CdIn2)3_relaxed.cif,-0.0012278706,-8.68333801257476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ca(CdIn2)3_relaxed.cif,-0.19696715,Na2Ca(CdIn2)3,12.0,0.0
InvDesFlow-AL-DPO,LiY2Au3_relaxed.cif,-0.0015907921,-1.055680228721724e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2Au3_relaxed.cif,-0.7599423,LiY2Au3,4.166666666666667,3.3374973990834644
InvDesFlow-AL-DPO,Na2Ga2N_relaxed.cif,-0.0032523088,-1.5292954374330474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ga2N_relaxed.cif,-0.39433455,Na2Ga2N,1.6,0.4898979485566356
InvDesFlow-AL-DPO,LiEu2CdC_relaxed.cif,-0.0005090907,-0.2963954664193714,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEu2CdC_relaxed.cif,-0.12904772,LiEu2CdC,4.0,4.0
InvDesFlow-AL-DPO,MnMoO4_relaxed.cif,0.9966967,-0.8761527688945776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnMoO4_relaxed.cif,-2.0543156,MnMoO4,2.5,1.6072751268321592
InvDesFlow-AL-DPO,LiTb(Ga2Cu)2_relaxed.cif,-0.0012278184,-1.2640766948508885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(Ga2Cu)2_relaxed.cif,-0.40715438,LiTb(Ga2Cu)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,MnHgS2_relaxed.cif,-0.0012002178,-0.0928366807119943,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnHgS2_relaxed.cif,-0.6077955,MnHgS2,3.75,0.4330127018922193
InvDesFlow-AL-DPO,LuGa2IO8_relaxed.cif,0.9986236,-0.9189058895042712,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuGa2IO8_relaxed.cif,-2.0843494,LuGa2IO8,3.5,1.5
InvDesFlow-AL-DPO,LiTm2SnAu4_relaxed.cif,-0.0003351085,-2.9491069193188933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm2SnAu4_relaxed.cif,-0.7662009,LiTm2SnAu4,7.75,0.4330127018922193
InvDesFlow-AL-DPO,Na2Cd2Pt3_relaxed.cif,-0.0024187788,-6.252657243195105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cd2Pt3_relaxed.cif,-0.35243744,Na2Cd2Pt3,5.428571428571429,1.9166296949998198
InvDesFlow-AL-DPO,LiSnHgSbHWO9_relaxed.cif,0.99719167,-1.6311922119074582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSnHgSbHWO9_relaxed.cif,-1.8452874,LiSnHgSbHWO9,2.466666666666667,1.2578641509408803
InvDesFlow-AL-DPO,MnNiW_relaxed.cif,-1.6670674e-05,-0.6315689660816609,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNiW_relaxed.cif,-0.068589084,MnNiW,12.0,0.0
InvDesFlow-AL-DPO,LiGaNiPd_relaxed.cif,-0.0004026033,-2.152955845468034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaNiPd_relaxed.cif,-0.46708193,LiGaNiPd,10.0,0.0
InvDesFlow-AL-DPO,Lu3Tl3Rh2_relaxed.cif,-0.00069606304,-0.3469121626411228,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Tl3Rh2_relaxed.cif,-0.5811898,Lu3Tl3Rh2,6.75,1.299038105676658
InvDesFlow-AL-DPO,LiMgNbMo3O14_relaxed.cif,0.9994997,-1.3033839577112842,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgNbMo3O14_relaxed.cif,-2.1835303,LiMgNbMo3O14,2.1,1.2206555615733703
InvDesFlow-AL-DPO,MgGaPt_relaxed.cif,0.00029709563,-7.984967426006652e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGaPt_relaxed.cif,-0.6748307,MgGaPt,7.333333333333333,4.714045207910317
InvDesFlow-AL-DPO,LiTlHgPb_relaxed.cif,-0.0008969791,-2.8408948443731e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlHgPb_relaxed.cif,-0.19314471,LiTlHgPb,7.5,3.774917217635375
InvDesFlow-AL-DPO,MnTl2As3AuS8_relaxed.cif,0.9999908,-0.0982065917533992,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTl2As3AuS8_relaxed.cif,-0.48785985,MnTl2As3AuS8,2.2,0.8326663997864532
InvDesFlow-AL-DPO,LiFe2CuH_relaxed.cif,0.0009192601,-3.143859517947505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFe2CuH_relaxed.cif,-0.08839208,LiFe2CuH,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiInPdAu_relaxed.cif,-0.0009019114,-0.7429572683349522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInPdAu_relaxed.cif,-0.50207293,LiInPdAu,9.25,0.4330127018922193
InvDesFlow-AL-DPO,LuMnTlSe3_relaxed.cif,1.0005807,-9.068815166539449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuMnTlSe3_relaxed.cif,-1.2464336,LuMnTlSe3,3.6666666666666665,2.6246692913372702
InvDesFlow-AL-DPO,MnNbAlGa3Co2_relaxed.cif,0.00028772652,-1.2153456007593817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbAlGa3Co2_relaxed.cif,-0.24554135,MnNbAlGa3Co2,7.25,0.4330127018922193
InvDesFlow-AL-DPO,MnGaFeNi3_relaxed.cif,-0.0003233105,-0.0331471564718099,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGaFeNi3_relaxed.cif,-0.1825507,MnGaFeNi3,12.0,0.0
InvDesFlow-AL-DPO,Mg2AlPd3_relaxed.cif,-0.00033039227,-1.1542637885495552e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2AlPd3_relaxed.cif,-0.7591845,Mg2AlPd3,8.0,0.0
InvDesFlow-AL-DPO,Na2CdRhO4_relaxed.cif,1.0001202,-3.504168883058099e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CdRhO4_relaxed.cif,-1.5219601,Na2CdRhO4,3.75,2.277608394786075
InvDesFlow-AL-DPO,Na2Ga3Pt2_relaxed.cif,-0.001150351,-8.689704176902238e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ga3Pt2_relaxed.cif,-0.5067595,Na2Ga3Pt2,4.285714285714286,0.880630571852711
InvDesFlow-AL-DPO,Mn2AuBr7_relaxed.cif,-0.0016695559,-0.8373875361852855,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2AuBr7_relaxed.cif,-0.9296974,Mn2AuBr7,2.8,1.2489995996796797
InvDesFlow-AL-DPO,MnAg_relaxed.cif,-0.0017495379,-8.26754373451031e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAg_relaxed.cif,0.42791417,MnAg,8.0,0.0
InvDesFlow-AL-DPO,LiEuDyCd_relaxed.cif,-0.0019562691,-7.741683160008637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuDyCd_relaxed.cif,-0.1792819,LiEuDyCd,8.5,0.5
InvDesFlow-AL-DPO,LiTb2CeHg4_relaxed.cif,-0.0021026693,-1.1354837910572824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb2CeHg4_relaxed.cif,-0.436193,LiTb2CeHg4,7.5,0.5
InvDesFlow-AL-DPO,Na2H14BrN3_relaxed.cif,0.99960434,-0.0373853891254135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2H14BrN3_relaxed.cif,-0.6057296,Na2H14BrN3,1.85,1.2757350822173072
InvDesFlow-AL-DPO,LiYMgPd_relaxed.cif,4.8987567e-05,-1.5000361959459597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYMgPd_relaxed.cif,-0.47440824,LiYMgPd,8.0,0.0
InvDesFlow-AL-DPO,MgCd2In8Pb7_relaxed.cif,-0.00059285015,-0.0088217259170531,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd2In8Pb7_relaxed.cif,-0.037287742,MgCd2In8Pb7,11.88888888888889,0.31426968052735443
InvDesFlow-AL-DPO,LiInCuPd_relaxed.cif,-0.0019260943,-1.1835458978419586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInCuPd_relaxed.cif,-0.3800648,LiInCuPd,12.0,0.0
InvDesFlow-AL-DPO,LiZrScIr_relaxed.cif,-0.0008993596,-8.253858349101796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrScIr_relaxed.cif,-0.58290094,LiZrScIr,8.0,0.0
InvDesFlow-AL-DPO,Mg2Cd7Ga3_relaxed.cif,-0.0013320446,-0.1521520470931184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Cd7Ga3_relaxed.cif,-0.062026583,Mg2Cd7Ga3,12.0,0.0
InvDesFlow-AL-DPO,MgScCdPd_relaxed.cif,-0.00071202964,-7.727745024082252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScCdPd_relaxed.cif,-0.50483966,MgScCdPd,8.0,0.0
InvDesFlow-AL-DPO,Na2Ca4Nd_relaxed.cif,-0.002146341,-8.963374953047587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ca4Nd_relaxed.cif,0.12317911,Na2Ca4Nd,12.0,0.0
InvDesFlow-AL-DPO,Mg5TaAlGaP4_relaxed.cif,-0.00010621175,-0.061217560024003,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5TaAlGaP4_relaxed.cif,-0.5876876,Mg5TaAlGaP4,4.0,1.2909944487358056
InvDesFlow-AL-DPO,MnAlFeMo_relaxed.cif,-0.0005642772,-1.669630569102309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAlFeMo_relaxed.cif,-0.11263195,MnAlFeMo,8.0,0.0
InvDesFlow-AL-DPO,Mg(PbBr3)2_relaxed.cif,0.9982877,-0.3985860379732373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(PbBr3)2_relaxed.cif,-1.2838169,Mg(PbBr3)2,2.6666666666666665,2.357022603955158
InvDesFlow-AL-DPO,LuTa2Fe9_relaxed.cif,-0.00079960376,-5.313196957660488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuTa2Fe9_relaxed.cif,-0.15268704,LuTa2Fe9,8.0,3.1622776601683795
InvDesFlow-AL-DPO,MgAg2BiS4_relaxed.cif,1.0003418,-0.1695005103235612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAg2BiS4_relaxed.cif,-0.7877971,MgAg2BiS4,5.0,0.7071067811865476
InvDesFlow-AL-DPO,LiScAs_relaxed.cif,-0.0013884306,-1.2625068261685906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScAs_relaxed.cif,-0.806023,LiScAs,6.0,4.242640687119285
InvDesFlow-AL-DPO,LiYMgZr_relaxed.cif,-0.00086646527,-0.5951727282424005,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYMgZr_relaxed.cif,0.06541747,LiYMgZr,9.0,3.3166247903554
InvDesFlow-AL-DPO,MoPt3_relaxed.cif,-0.0002760738,-6.001727085816549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPt3_relaxed.cif,-0.27348953,MoPt3,12.0,0.0
InvDesFlow-AL-DPO,LiPrGaSi2_relaxed.cif,-0.0008181557,-0.0708447796904096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrGaSi2_relaxed.cif,-0.5050968,LiPrGaSi2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Lu2CdOs_relaxed.cif,-0.00038630515,-5.827332340790962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2CdOs_relaxed.cif,-0.32947302,Lu2CdOs,7.0,3.3166247903554
InvDesFlow-AL-DPO,LuNi9Pt_relaxed.cif,-0.0005618781,-1.3497830976979025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuNi9Pt_relaxed.cif,-0.23005769,LuNi9Pt,8.636363636363637,2.1436047495548354
InvDesFlow-AL-DPO,LiTb3SmErS6_relaxed.cif,0.99835825,-1.1812442769963585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb3SmErS6_relaxed.cif,-2.2099295,LiTb3SmErS6,6.0,0.0
InvDesFlow-AL-DPO,LiYbEuPbSe16_relaxed.cif,0.99827075,-0.0265818960358519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYbEuPbSe16_relaxed.cif,-0.91148746,LiYbEuPbSe16,2.35,1.5580436450882884
InvDesFlow-AL-DPO,LuI3_relaxed.cif,0.9994018,-0.4130931079823856,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuI3_relaxed.cif,-1.3044575,LuI3,3.0,1.7320508075688772
InvDesFlow-AL-DPO,LiSc2TaH8_relaxed.cif,-0.0021374933,-0.0494311315105415,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc2TaH8_relaxed.cif,-0.59625745,LiSc2TaH8,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,LiSc2F7_relaxed.cif,1.003463,-0.8791873118879816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc2F7_relaxed.cif,-4.058723,LiSc2F7,2.9,1.3
InvDesFlow-AL-DPO,MgCd7GaAgHg2_relaxed.cif,-0.0014411621,-0.2253435011541774,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd7GaAgHg2_relaxed.cif,-0.057025895,MgCd7GaAgHg2,9.166666666666666,1.6244657241348273
InvDesFlow-AL-DPO,Lu2GaPt3_relaxed.cif,-0.00010340661,-0.8917083142193664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2GaPt3_relaxed.cif,-1.1793805,Lu2GaPt3,8.333333333333334,3.299831645537222
InvDesFlow-AL-DPO,LiScPt_relaxed.cif,-0.0023449436,-0.3739585589708379,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScPt_relaxed.cif,-0.8655449,LiScPt,5.0,3.265986323710904
InvDesFlow-AL-DPO,Mn2VI6_relaxed.cif,0.3487992,-5.670247485869457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2VI6_relaxed.cif,-0.48783568,Mn2VI6,4.0,1.4142135623730951
InvDesFlow-AL-DPO,MnNb2Al_relaxed.cif,0.0007215142,-0.9577255204145648,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNb2Al_relaxed.cif,-0.27656725,MnNb2Al,9.0,0.7071067811865476
InvDesFlow-AL-DPO,Na2GdY3Se14_relaxed.cif,0.99959934,-0.0421446742235394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2GdY3Se14_relaxed.cif,-1.3882147,Na2GdY3Se14,3.15,2.372235232855292
InvDesFlow-AL-DPO,LiMnIn16_relaxed.cif,-0.0018111616,-0.0832162275159519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnIn16_relaxed.cif,-0.025390089,LiMnIn16,4.833333333333333,2.5873624493766707
InvDesFlow-AL-DPO,LiMnPtRh_relaxed.cif,-0.0011071637,-4.084290223535112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnPtRh_relaxed.cif,-0.3701472,LiMnPtRh,8.0,0.0
InvDesFlow-AL-DPO,Na2CaPr2Bi4Pb3_relaxed.cif,-0.0005384572,-0.2878440308025837,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CaPr2Bi4Pb3_relaxed.cif,-0.53459156,Na2CaPr2Bi4Pb3,7.833333333333333,1.5723301886761007
InvDesFlow-AL-DPO,Mn2IrPbO8_relaxed.cif,-0.0020242482,-0.1437941620246132,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2IrPbO8_relaxed.cif,-1.5603757,Mn2IrPbO8,3.5,1.8027756377319946
InvDesFlow-AL-DPO,Lu2BIr6_relaxed.cif,-3.9767474e-05,-1.209658470113527e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2BIr6_relaxed.cif,-0.748224,Lu2BIr6,4.0,4.546060565661952
InvDesFlow-AL-DPO,Mg3ZrGa2SnAu8_relaxed.cif,0.00091050565,-0.0189629724960362,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3ZrGa2SnAu8_relaxed.cif,-0.45326775,Mg3ZrGa2SnAu8,7.266666666666667,0.8537498983243799
InvDesFlow-AL-DPO,LiPr2Cd7_relaxed.cif,-0.0029377341,-0.8707676908082714,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr2Cd7_relaxed.cif,-0.2840942,LiPr2Cd7,6.8,1.4696938456699067
InvDesFlow-AL-DPO,LiPr(HoHg2)2_relaxed.cif,-0.0025903322,-6.96762672933828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(HoHg2)2_relaxed.cif,-0.47021618,LiPr(HoHg2)2,7.5,0.5
InvDesFlow-AL-DPO,MoPd2Ru2Rh7_relaxed.cif,-0.0010107644,-5.987777738561846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPd2Ru2Rh7_relaxed.cif,-0.048952132,MoPd2Ru2Rh7,12.0,0.0
InvDesFlow-AL-DPO,LiNi2_relaxed.cif,-0.001363188,-1.1128810325224425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNi2_relaxed.cif,0.014671266,LiNi2,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,LuCrF6_relaxed.cif,0.9993073,-1.005422039203436,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCrF6_relaxed.cif,-3.778773,LuCrF6,3.0,1.7320508075688772
InvDesFlow-AL-DPO,LiPr(AlZn)2_relaxed.cif,-0.0029703826,-1.344144532440343,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(AlZn)2_relaxed.cif,-0.35525787,LiPr(AlZn)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,MnGePt6_relaxed.cif,-0.000722494,-4.1403881869417503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGePt6_relaxed.cif,-0.28624725,MnGePt6,11.0,1.118033988749895
InvDesFlow-AL-DPO,Lu2ZnPt_relaxed.cif,-0.00055195764,-0.3174367158024985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2ZnPt_relaxed.cif,-0.88396907,Lu2ZnPt,8.0,0.0
InvDesFlow-AL-DPO,LiSc_relaxed.cif,-0.0029098652,-1.4775747365386225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc_relaxed.cif,0.18917832,LiSc,12.0,0.0
InvDesFlow-AL-DPO,LiTl2In(GaHg2)2_relaxed.cif,-0.0018946715,-0.0109510510579317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2In(GaHg2)2_relaxed.cif,-0.09874254,LiTl2In(GaHg2)2,3.8,2.2715633383201097
InvDesFlow-AL-DPO,Na2Cd2Ir_relaxed.cif,-0.0013553388,-0.7590875016740845,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cd2Ir_relaxed.cif,-0.020739093,Na2Cd2Ir,4.0,1.0954451150103321
InvDesFlow-AL-DPO,LuIrRh2_relaxed.cif,-0.0013547279,-7.917685355267554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuIrRh2_relaxed.cif,-0.60824764,LuIrRh2,12.0,0.0
InvDesFlow-AL-DPO,Mn6V(Fe2Rh)2_relaxed.cif,-0.0020154752,-0.0398967119793334,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn6V(Fe2Rh)2_relaxed.cif,-0.0946194,Mn6V(Fe2Rh)2,11.538461538461538,0.9294650748918902
InvDesFlow-AL-DPO,MgHgBr4_relaxed.cif,-0.0014708228,-0.0796367584040969,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgHgBr4_relaxed.cif,-1.3671628,MgHgBr4,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,LiLaMgPt2_relaxed.cif,-0.001373034,-0.0150814353256438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaMgPt2_relaxed.cif,-0.8639046,LiLaMgPt2,6.8,1.469693845669907
InvDesFlow-AL-DPO,MnNbRh2_relaxed.cif,-0.00077034533,-4.1229141603300335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbRh2_relaxed.cif,-0.38841116,MnNbRh2,12.0,0.0
InvDesFlow-AL-DPO,Mg5Tl2Cd9_relaxed.cif,-0.0012674518,-0.0602117739793387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Tl2Cd9_relaxed.cif,-0.04604079,Mg5Tl2Cd9,10.4375,0.9333240326917549
InvDesFlow-AL-DPO,N(ClO2)2_relaxed.cif,1.000018,-0.2949974438237004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/N(ClO2)2_relaxed.cif,-0.5326044,N(ClO2)2,1.2857142857142858,0.6998542122237652
InvDesFlow-AL-DPO,LiZnPbAu3_relaxed.cif,-0.0016507357,-0.0084604812879687,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnPbAu3_relaxed.cif,-0.28015116,LiZnPbAu3,7.166666666666667,1.2133516482134197
InvDesFlow-AL-DPO,Mg3SnAu2_relaxed.cif,-3.8024038e-05,-0.0141096679794634,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3SnAu2_relaxed.cif,-0.5091797,Mg3SnAu2,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Lu6Sb2Ru_relaxed.cif,-1.712516e-05,-7.831606958004817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu6Sb2Ru_relaxed.cif,-0.7386627,Lu6Sb2Ru,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,LiTiCrTe6Mo_relaxed.cif,-0.00065227225,-3.606184389638469,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiCrTe6Mo_relaxed.cif,-0.7468647,LiTiCrTe6Mo,4.8,1.469693845669907
InvDesFlow-AL-DPO,Na2(HO)5_relaxed.cif,0.9994266,-3.573694451537293,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2(HO)5_relaxed.cif,-1.3666813,Na2(HO)5,1.75,1.299038105676658
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InvDesFlow-AL-DPO,LiPt4Au11_relaxed.cif,0.00038203225,-4.5512448395322064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPt4Au11_relaxed.cif,-0.1403914,LiPt4Au11,12.0,0.0
InvDesFlow-AL-DPO,LiZrTlSnBr8_relaxed.cif,0.9994695,-0.3733258061630927,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrTlSnBr8_relaxed.cif,-1.5433029,LiZrTlSnBr8,2.4166666666666665,1.846543317180028
InvDesFlow-AL-DPO,LiHo(HgCl4)2_relaxed.cif,1.00415,-1.0903227608011736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(HgCl4)2_relaxed.cif,-1.7696968,LiHo(HgCl4)2,2.6666666666666665,1.5986105077709065
InvDesFlow-AL-DPO,LiLa(NiSn)2_relaxed.cif,0.00018550828,-5.1914718367727206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(NiSn)2_relaxed.cif,-0.5198285,LiLa(NiSn)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,LiRu2Rh_relaxed.cif,-0.0019434616,-1.5954120479716696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiRu2Rh_relaxed.cif,-0.0062473416,LiRu2Rh,12.0,0.0
InvDesFlow-AL-DPO,LiPrInAu_relaxed.cif,-0.001253061,-8.692426932960467e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrInAu_relaxed.cif,-0.5769485,LiPrInAu,8.0,0.0
InvDesFlow-AL-DPO,LiHf(InAu)2_relaxed.cif,-0.0013648681,-2.3074917447876268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHf(InAu)2_relaxed.cif,-0.4040323,LiHf(InAu)2,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,LiVCuPd2PtO8_relaxed.cif,0.0006361976,-3.0241057524047528,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVCuPd2PtO8_relaxed.cif,-1.3385783,LiVCuPd2PtO8,3.7142857142857144,1.4846149779161804
InvDesFlow-AL-DPO,MnS11_relaxed.cif,0.0028027594,-0.1442175900383444,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnS11_relaxed.cif,-0.50925136,MnS11,1.75,1.0897247358851685
InvDesFlow-AL-DPO,Mn(FeO2)4_relaxed.cif,0.997411,-1.551026404087642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(FeO2)4_relaxed.cif,-1.6691428,Mn(FeO2)4,3.6923076923076925,1.2015768732164085
InvDesFlow-AL-DPO,Na2CdHg2_relaxed.cif,-0.002236627,-0.1377103976729577,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CdHg2_relaxed.cif,-0.18853347,Na2CdHg2,7.8,3.7629775444453557
InvDesFlow-AL-DPO,LiHfPdRu_relaxed.cif,-0.0016112551,7.023090938893826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHfPdRu_relaxed.cif,-0.53477573,LiHfPdRu,8.0,0.0
InvDesFlow-AL-DPO,Mg3H_relaxed.cif,-0.0002361834,-2.774452935360502e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3H_relaxed.cif,-0.099458836,Mg3H,4.8125,4.404809161586913
InvDesFlow-AL-DPO,Na2GaPtO4_relaxed.cif,0.9978639,-6.361685755820445,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2GaPtO4_relaxed.cif,-1.7712812,Na2GaPtO4,4.0,1.6583123951777
InvDesFlow-AL-DPO,LiGaCuRh_relaxed.cif,-0.0016710535,-6.704974236899545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaCuRh_relaxed.cif,-0.3866871,LiGaCuRh,8.0,0.0
InvDesFlow-AL-DPO,LiNb3Br8_relaxed.cif,0.99902296,-3.1995926620294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNb3Br8_relaxed.cif,-1.1364555,LiNb3Br8,3.8333333333333335,1.2133516482134197
InvDesFlow-AL-DPO,LiLaTmGa_relaxed.cif,-0.0014015846,-4.626642628367113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaTmGa_relaxed.cif,-0.31997138,LiLaTmGa,8.0,0.0
InvDesFlow-AL-DPO,LiEuHg_relaxed.cif,-0.0009924471,-0.8494284470279018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuHg_relaxed.cif,-0.42784345,LiEuHg,6.0,4.242640687119285
InvDesFlow-AL-DPO,MoPd3Pt8_relaxed.cif,1.5903264e-05,-4.078916445193212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPd3Pt8_relaxed.cif,-0.14255863,MoPd3Pt8,12.0,0.0
InvDesFlow-AL-DPO,LiZnGeIr_relaxed.cif,-0.0010049865,-8.570330671919473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnGeIr_relaxed.cif,-0.42300555,LiZnGeIr,8.0,0.0
InvDesFlow-AL-DPO,LiMgTl4_relaxed.cif,-0.0013275295,-1.0323140464021565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgTl4_relaxed.cif,-0.11550711,LiMgTl4,6.0,2.8284271247461903
InvDesFlow-AL-DPO,LiLuHgPb_relaxed.cif,-0.0023270696,-4.749810014760039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLuHgPb_relaxed.cif,-0.43443787,LiLuHgPb,8.0,0.0
InvDesFlow-AL-DPO,Mn2GaFeNi4_relaxed.cif,-0.0005455315,-0.0725965351113639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2GaFeNi4_relaxed.cif,-0.17643881,Mn2GaFeNi4,12.0,0.0
InvDesFlow-AL-DPO,MgAlIr2_relaxed.cif,0.00036900863,-1.0907682963906328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAlIr2_relaxed.cif,-0.6681169,MgAlIr2,8.0,0.0
InvDesFlow-AL-DPO,MnCr2Ga_relaxed.cif,-0.0012025721,-1.434133854086243e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCr2Ga_relaxed.cif,-0.05852753,MnCr2Ga,8.0,0.0
InvDesFlow-AL-DPO,LiLaS2_relaxed.cif,0.9998348,-0.4285811684507812,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaS2_relaxed.cif,-2.1949627,LiLaS2,2.75,2.0463381929681126
InvDesFlow-AL-DPO,LiNd(HoSe2)2_relaxed.cif,0.9978844,-8.275845772655996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd(HoSe2)2_relaxed.cif,-1.9755051,LiNd(HoSe2)2,6.0,0.0
InvDesFlow-AL-DPO,LiSm(Zn2Hg)2_relaxed.cif,-0.0021915808,-0.6444304039985147,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm(Zn2Hg)2_relaxed.cif,-0.28012845,LiSm(Zn2Hg)2,6.5,1.5
InvDesFlow-AL-DPO,LiInCu_relaxed.cif,-0.00046142936,-1.0936631415473583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInCu_relaxed.cif,-0.14074033,LiInCu,9.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,LiNi7P2_relaxed.cif,-0.00079960003,-0.0222587100507421,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNi7P2_relaxed.cif,-0.40839618,LiNi7P2,4.2,1.98997487421324
InvDesFlow-AL-DPO,Mg4Tl2InPb_relaxed.cif,-0.0001393035,-0.2364276165134198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4Tl2InPb_relaxed.cif,-0.020512164,Mg4Tl2InPb,8.0,0.0
InvDesFlow-AL-DPO,Mo3Pd_relaxed.cif,-0.000221055,-2.109781214408381,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo3Pd_relaxed.cif,0.012400731,Mo3Pd,9.0,0.7071067811865476
InvDesFlow-AL-DPO,Mg3Pb_relaxed.cif,-0.0002955012,-0.0660495867371255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Pb_relaxed.cif,-0.0061924905,Mg3Pb,12.0,0.0
InvDesFlow-AL-DPO,LiScAgSn_relaxed.cif,-0.0010907017,-1.8057062311327488,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScAgSn_relaxed.cif,-0.42052254,LiScAgSn,8.0,0.0
InvDesFlow-AL-DPO,LiSnH5CSe2_relaxed.cif,0.9993442,-1.4073502915387257,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSnH5CSe2_relaxed.cif,-0.55643964,LiSnH5CSe2,2.0,1.2649110640673518
InvDesFlow-AL-DPO,LiLaCd3_relaxed.cif,-0.0016644038,-0.0198757318009179,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaCd3_relaxed.cif,-0.318071,LiLaCd3,4.4,3.8781438859330635
InvDesFlow-AL-DPO,Na(HoPt)2_relaxed.cif,-0.0020871945,-0.2843937241733732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(HoPt)2_relaxed.cif,-0.95331705,Na(HoPt)2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,Mn2H2WO7_relaxed.cif,0.9990932,-0.5291317315082855,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2H2WO7_relaxed.cif,-1.8274786,Mn2H2WO7,2.4166666666666665,1.3202482931462383
InvDesFlow-AL-DPO,MgMn2Sn_relaxed.cif,-0.002092518,-9.965039875527645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMn2Sn_relaxed.cif,0.098596156,MgMn2Sn,9.0,2.1213203435596424
InvDesFlow-AL-DPO,Lu3Ga2FeSn3_relaxed.cif,0.0005488619,-6.354348107770884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Ga2FeSn3_relaxed.cif,-0.53244346,Lu3Ga2FeSn3,6.0,2.160246899469287
InvDesFlow-AL-DPO,LiLu2SnO_relaxed.cif,-0.0018155165,-8.857727280933959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLu2SnO_relaxed.cif,-1.7841094,LiLu2SnO,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiMgInCo_relaxed.cif,-9.098649e-05,-3.4219113783720867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgInCo_relaxed.cif,-0.053137615,LiMgInCo,8.25,1.299038105676658
InvDesFlow-AL-DPO,LiZnGeIO6_relaxed.cif,0.9985528,-0.6707707395177402,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnGeIO6_relaxed.cif,-1.6275281,LiZnGeIO6,3.4,1.019803902718557
InvDesFlow-AL-DPO,Mg5GaHg4_relaxed.cif,-0.00034830347,-6.094820726283588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5GaHg4_relaxed.cif,-0.21269837,Mg5GaHg4,8.0,0.0
InvDesFlow-AL-DPO,Lu2Pd4Au2S_relaxed.cif,-0.00044301525,-0.0244902079952165,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2Pd4Au2S_relaxed.cif,-0.9440379,Lu2Pd4Au2S,3.888888888888889,3.107140323135458
InvDesFlow-AL-DPO,Lu(GaIr)2_relaxed.cif,0.000436157,-0.2801943215056618,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu(GaIr)2_relaxed.cif,-0.7242067,Lu(GaIr)2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Mo(WSe4)2_relaxed.cif,0.5327672,-0.9218876708921292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo(WSe4)2_relaxed.cif,-0.80451775,Mo(WSe4)2,3.6363636363636362,1.4937887931959075
InvDesFlow-AL-DPO,MnAl5_relaxed.cif,0.0003341362,-1.810793940078829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAl5_relaxed.cif,-0.20274314,MnAl5,6.166666666666667,2.1921577396609844
InvDesFlow-AL-DPO,LiSnHgPd_relaxed.cif,-0.0006197393,-0.0338808355161071,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSnHgPd_relaxed.cif,-0.39239502,LiSnHgPd,5.0,1.7320508075688772
InvDesFlow-AL-DPO,LiHo(BO3)2_relaxed.cif,1.0008072,-2.173544599173733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(BO3)2_relaxed.cif,-2.8523567,LiHo(BO3)2,2.4,1.9595917942265424
InvDesFlow-AL-DPO,LiTaFe2_relaxed.cif,-0.001460582,-1.0389670316394941e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTaFe2_relaxed.cif,0.11763725,LiTaFe2,8.0,0.0
InvDesFlow-AL-DPO,LiTbNdHg_relaxed.cif,-0.00160826,-7.623784455863821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbNdHg_relaxed.cif,-0.23335728,LiTbNdHg,8.0,0.0
InvDesFlow-AL-DPO,LiTmGa_relaxed.cif,-0.0019609705,-1.1700908668652037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmGa_relaxed.cif,-0.45779157,LiTmGa,6.0,1.8257418583505538
InvDesFlow-AL-DPO,MgCdAu_relaxed.cif,-0.0018661916,-0.2285775260895431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdAu_relaxed.cif,-0.31412637,MgCdAu,4.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,LuCo2Sn_relaxed.cif,-0.0005535558,-6.557371646487961e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCo2Sn_relaxed.cif,-0.29263616,LuCo2Sn,8.0,0.0
InvDesFlow-AL-DPO,Mg2(ScIn)3_relaxed.cif,-0.0012945235,-0.0390478784057119,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2(ScIn)3_relaxed.cif,-0.31245667,Mg2(ScIn)3,8.5,1.5
InvDesFlow-AL-DPO,LiTlZnGePd4_relaxed.cif,-0.00063811615,-0.5426368385110725,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlZnGePd4_relaxed.cif,-0.48928195,LiTlZnGePd4,6.375,1.653594569415369
InvDesFlow-AL-DPO,LiLaBiPb_relaxed.cif,-0.00067800656,-8.57110379223023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaBiPb_relaxed.cif,-0.64061606,LiLaBiPb,12.0,0.0
InvDesFlow-AL-DPO,MgAg4SbS6_relaxed.cif,1.0001764,-1.4933405775687068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAg4SbS6_relaxed.cif,-0.65353537,MgAg4SbS6,5.0,0.5773502691896257
InvDesFlow-AL-DPO,MgSiP2_relaxed.cif,1.0003444,-0.1407441774152887,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSiP2_relaxed.cif,-0.45338002,MgSiP2,3.0,1.0
InvDesFlow-AL-DPO,MgRe3O8_relaxed.cif,-0.00078719854,-0.1279308737450263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgRe3O8_relaxed.cif,-2.0918813,MgRe3O8,3.5,1.4433756729740645
InvDesFlow-AL-DPO,LiFe2(SnN3)2_relaxed.cif,2.6516616e-05,-1.3646120031874676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFe2(SnN3)2_relaxed.cif,0.025384367,LiFe2(SnN3)2,3.272727272727273,1.8136306675690912
InvDesFlow-AL-DPO,LiMgV3CuO10_relaxed.cif,0.9994141,-0.436889260412076,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgV3CuO10_relaxed.cif,-2.2703323,LiMgV3CuO10,2.25,1.3919410907075054
InvDesFlow-AL-DPO,Mg5Ga4_relaxed.cif,1.8052757e-05,-8.212357712672448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Ga4_relaxed.cif,-0.13969222,Mg5Ga4,8.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,MoIr2Pt_relaxed.cif,-0.0009476617,-0.0304758889485348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoIr2Pt_relaxed.cif,-0.30139297,MoIr2Pt,12.0,0.0
InvDesFlow-AL-DPO,LiTl6F7_relaxed.cif,0.99904823,-0.1517537778056425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl6F7_relaxed.cif,-2.0841734,LiTl6F7,2.5,1.0522085616183026
InvDesFlow-AL-DPO,MoRuO4_relaxed.cif,-0.0018935613,-0.4920585435607894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoRuO4_relaxed.cif,-1.74103,MoRuO4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LiHoZrSc_relaxed.cif,-0.00095438585,-0.8338756484806303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoZrSc_relaxed.cif,0.14412898,LiHoZrSc,7.0,1.0
InvDesFlow-AL-DPO,LiMn6O12_relaxed.cif,0.0027059913,-0.1802317722650161,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn6O12_relaxed.cif,-1.8073665,LiMn6O12,3.6842105263157894,1.172160918490531
InvDesFlow-AL-DPO,MnNbSn2_relaxed.cif,0.00024953485,-2.8907779265490143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbSn2_relaxed.cif,0.017237127,MnNbSn2,12.0,0.0
InvDesFlow-AL-DPO,MgAg3Se3O11_relaxed.cif,0.99713683,-0.3629431605412946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAg3Se3O11_relaxed.cif,-1.1365278,MgAg3Se3O11,2.111111111111111,1.3698697784375504
InvDesFlow-AL-DPO,LiNiPt4_relaxed.cif,-0.0023384206,-6.185205918801898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNiPt4_relaxed.cif,-0.28710288,LiNiPt4,12.0,0.0
InvDesFlow-AL-DPO,LiSn2Pt5_relaxed.cif,-0.00047932565,-0.2668171316382867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSn2Pt5_relaxed.cif,-0.43880707,LiSn2Pt5,7.75,2.680951323690902
InvDesFlow-AL-DPO,LiNdErPd_relaxed.cif,-0.00060047954,2.63060026522747e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdErPd_relaxed.cif,-0.44305757,LiNdErPd,8.0,0.0
InvDesFlow-AL-DPO,LiMg3Sc2_relaxed.cif,-0.00097376853,-1.876032922600097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg3Sc2_relaxed.cif,0.010123879,LiMg3Sc2,10.0,2.0
InvDesFlow-AL-DPO,LiTb(CeSe2)2_relaxed.cif,1.0034477,-1.0185282969894133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(CeSe2)2_relaxed.cif,-2.025126,LiTb(CeSe2)2,6.0,0.0
InvDesFlow-AL-DPO,MnBe2Cr_relaxed.cif,-0.0016324408,-0.0599117996692713,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnBe2Cr_relaxed.cif,-0.19990258,MnBe2Cr,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Na2AgBi_relaxed.cif,-0.0044787377,-0.5851278855107516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AgBi_relaxed.cif,-0.2731782,Na2AgBi,12.0,0.0
InvDesFlow-AL-DPO,LiMnZnFeSi3H2O11_relaxed.cif,1.0009917,-0.3427470512016028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnZnFeSi3H2O11_relaxed.cif,-2.4318829,LiMnZnFeSi3H2O11,2.15,1.3143439428094914
InvDesFlow-AL-DPO,MgZn2Rh_relaxed.cif,-0.0018367618,-1.54096863101703,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn2Rh_relaxed.cif,-0.36145967,MgZn2Rh,9.5,0.5
InvDesFlow-AL-DPO,LiHo(Rh2Pb)2_relaxed.cif,-0.00019537285,-7.399256782384199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(Rh2Pb)2_relaxed.cif,-0.42908105,LiHo(Rh2Pb)2,7.75,0.4330127018922193
InvDesFlow-AL-DPO,N2O5F3_relaxed.cif,0.9996227,-0.352367584206765,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/N2O5F3_relaxed.cif,-0.7316692,N2O5F3,1.2,0.6000000000000001
InvDesFlow-AL-DPO,MgTlIn2_relaxed.cif,-0.0007933378,-6.517261818933517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlIn2_relaxed.cif,-0.040019035,MgTlIn2,8.5,2.0615528128088303
InvDesFlow-AL-DPO,LiGaAg_relaxed.cif,-0.003227599,-0.906519889583197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaAg_relaxed.cif,-0.2635948,LiGaAg,10.0,0.0
InvDesFlow-AL-DPO,Mg3InAu15_relaxed.cif,0.0005672537,-5.1419163955227815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3InAu15_relaxed.cif,-0.26409635,Mg3InAu15,11.842105263157896,0.36464227527765836
InvDesFlow-AL-DPO,LiPr3(HoS3)2_relaxed.cif,0.043019574,-1.0911718892181593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr3(HoS3)2_relaxed.cif,-2.205607,LiPr3(HoS3)2,6.0,0.0
InvDesFlow-AL-DPO,MnCoSiGe3Pd2PtRh7_relaxed.cif,0.00030709058,-0.0287520058728781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCoSiGe3Pd2PtRh7_relaxed.cif,-0.3793922,MnCoSiGe3Pd2PtRh7,6.0625,2.536452985962878
InvDesFlow-AL-DPO,LuSbIr_relaxed.cif,0.0011387616,-5.87950696745956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuSbIr_relaxed.cif,-1.0286847,LuSbIr,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Na2CuBr4_relaxed.cif,0.99855673,-0.5137826087502004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CuBr4_relaxed.cif,-1.2971942,Na2CuBr4,2.857142857142857,1.8844151368961313
InvDesFlow-AL-DPO,LiZnAg2F6_relaxed.cif,0.9944041,-0.147625776478332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnAg2F6_relaxed.cif,-2.058818,LiZnAg2F6,2.4,1.1135528725660044
InvDesFlow-AL-DPO,MgCd11Sn3Pb5_relaxed.cif,-0.0006425753,-0.2744155916846873,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd11Sn3Pb5_relaxed.cif,-0.018560171,MgCd11Sn3Pb5,10.35,1.6815171720800237
InvDesFlow-AL-DPO,Mn4C3_relaxed.cif,-0.0020151697,-2.253065741948027,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4C3_relaxed.cif,-0.005583912,Mn4C3,4.0,1.558387444947959
InvDesFlow-AL-DPO,LiMgCoF6_relaxed.cif,1.0008143,-5.061213145925922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgCoF6_relaxed.cif,-2.9012234,LiMgCoF6,4.0,1.4142135623730951
InvDesFlow-AL-DPO,MnAl4Cu3NiAu_relaxed.cif,0.0002930984,-1.1593784041792885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAl4Cu3NiAu_relaxed.cif,-0.32960737,MnAl4Cu3NiAu,8.7,1.676305461424021
InvDesFlow-AL-DPO,LiMgZnCd_relaxed.cif,-0.002047591,-1.0875721021948764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgZnCd_relaxed.cif,-0.21430832,LiMgZnCd,12.0,0.0
InvDesFlow-AL-DPO,LiTiFeSn_relaxed.cif,8.79392e-05,-2.427539804134908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiFeSn_relaxed.cif,-0.20226902,LiTiFeSn,8.0,0.0
InvDesFlow-AL-DPO,LiLa(CdPb)2_relaxed.cif,-0.001493156,-0.6306567931701095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(CdPb)2_relaxed.cif,-0.34645844,LiLa(CdPb)2,6.0,1.5275252316519468
InvDesFlow-AL-DPO,Lu2F5_relaxed.cif,1.0016522,-0.1364528515687619,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2F5_relaxed.cif,-4.285849,Lu2F5,3.4285714285714284,1.6781914463529615
InvDesFlow-AL-DPO,LiRuPtRh_relaxed.cif,-0.0014468096,-0.1147524534866466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiRuPtRh_relaxed.cif,-0.1854169,LiRuPtRh,12.0,0.0
InvDesFlow-AL-DPO,MgAl2(CuAu)3_relaxed.cif,0.0008434206,-0.0428800914458431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAl2(CuAu)3_relaxed.cif,-0.32072952,MgAl2(CuAu)3,8.88888888888889,1.0999438818457405
InvDesFlow-AL-DPO,LiGa3(Ag2Pt)2_relaxed.cif,-0.0013996623,-0.0461852085719187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa3(Ag2Pt)2_relaxed.cif,-0.35201344,LiGa3(Ag2Pt)2,6.4,2.65329983228432
InvDesFlow-AL-DPO,LiHSeSO6_relaxed.cif,0.9998412,-1.2385093026426823,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHSeSO6_relaxed.cif,-1.6952533,LiHSeSO6,1.7,1.1874342087037917
InvDesFlow-AL-DPO,MnCo2SnH_relaxed.cif,-0.00055400655,-3.31004858857532e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCo2SnH_relaxed.cif,-0.09975809,MnCo2SnH,4.8,3.919183588453085
InvDesFlow-AL-DPO,LuMg2NiH8_relaxed.cif,0.99739957,-5.44724712719266,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuMg2NiH8_relaxed.cif,-0.44693285,LuMg2NiH8,2.0833333333333335,2.4986107250941583
InvDesFlow-AL-DPO,Na2Cu3Bi4_relaxed.cif,0.00041600317,-0.450758180539769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cu3Bi4_relaxed.cif,-0.05181411,Na2Cu3Bi4,6.222222222222222,3.8522079607466035
InvDesFlow-AL-DPO,MnOsPtAu_relaxed.cif,-0.0011274889,-0.0261172114953013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnOsPtAu_relaxed.cif,-0.0626864,MnOsPtAu,11.0,1.7320508075688772
InvDesFlow-AL-DPO,LiFe5H3O7_relaxed.cif,0.997985,-2.344066147021295,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFe5H3O7_relaxed.cif,-1.5904385,LiFe5H3O7,3.1875,2.0068242947502903
InvDesFlow-AL-DPO,LiPrCdHg_relaxed.cif,-0.0033499002,-5.06410775085502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrCdHg_relaxed.cif,-0.39155596,LiPrCdHg,7.5,2.8722813232690143
InvDesFlow-AL-DPO,LiSmDyPd_relaxed.cif,-0.0009682849,-6.256255571902569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmDyPd_relaxed.cif,-0.43137744,LiSmDyPd,8.0,0.0
InvDesFlow-AL-DPO,MgZnGa4(BiO6)2_relaxed.cif,0.99879956,-2.335867170255767,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnGa4(BiO6)2_relaxed.cif,-2.0413618,MgZnGa4(BiO6)2,2.6,1.6852299546352718
InvDesFlow-AL-DPO,MgGaPdAu_relaxed.cif,0.00064104423,-8.465063399620504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGaPdAu_relaxed.cif,-0.55319226,MgGaPdAu,8.0,0.0
InvDesFlow-AL-DPO,LiTm(H2O)6_relaxed.cif,1.0001187,-0.8285329468069795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm(H2O)6_relaxed.cif,-1.473768,LiTm(H2O)6,1.55,1.16081867662439
InvDesFlow-AL-DPO,MgAg4C3O10_relaxed.cif,0.9999095,-0.1117551433629219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAg4C3O10_relaxed.cif,-1.3815596,MgAg4C3O10,2.0555555555555554,1.3111581912451051
InvDesFlow-AL-DPO,LiTb(AlPd2)2_relaxed.cif,-0.0006279163,-5.0135946840179963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(AlPd2)2_relaxed.cif,-0.88069665,LiTb(AlPd2)2,6.5,1.5
InvDesFlow-AL-DPO,Mg3Ag3I14_relaxed.cif,1.0002061,-0.4311807549018017,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Ag3I14_relaxed.cif,-0.72989774,Mg3Ag3I14,2.5,0.8660254037844386
InvDesFlow-AL-DPO,LiTiAl(CdPd3)2_relaxed.cif,-0.00056123734,-1.804418018340623e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiAl(CdPd3)2_relaxed.cif,-0.6208745,LiTiAl(CdPd3)2,7.636363636363637,1.5534552264213692
InvDesFlow-AL-DPO,LiHo(AlZn)2_relaxed.cif,-0.0017936379,-1.226236110459296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(AlZn)2_relaxed.cif,-0.35875744,LiHo(AlZn)2,6.333333333333333,4.749268949591669
InvDesFlow-AL-DPO,MnGaNi4_relaxed.cif,-0.00048891455,-1.2612885489404242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGaNi4_relaxed.cif,-0.0827925,MnGaNi4,7.0,1.0
InvDesFlow-AL-DPO,Mn4FeMo_relaxed.cif,-0.0013096705,-9.645993173834313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4FeMo_relaxed.cif,0.013226032,Mn4FeMo,11.0,0.816496580927726
InvDesFlow-AL-DPO,LiLaTbAl_relaxed.cif,-0.0008793995,-7.590369473333344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaTbAl_relaxed.cif,-0.18376082,LiLaTbAl,8.0,0.0
InvDesFlow-AL-DPO,LiZnCo2C_relaxed.cif,-0.0021097735,-2.081091089457761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnCo2C_relaxed.cif,-0.04283139,LiZnCo2C,4.8,3.919183588453085
InvDesFlow-AL-DPO,MgCdAgSn_relaxed.cif,4.3407083e-05,-0.0387074541635182,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdAgSn_relaxed.cif,-0.117486805,MgCdAgSn,10.25,0.4330127018922193
InvDesFlow-AL-DPO,Mg2Ti2Ga9Ag_relaxed.cif,0.00027404726,-0.0350478700391378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Ti2Ga9Ag_relaxed.cif,-0.26769987,Mg2Ti2Ga9Ag,8.642857142857142,1.7971065179155892
InvDesFlow-AL-DPO,Lu3SnN_relaxed.cif,-0.0015812367,-2.0197374008069166e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3SnN_relaxed.cif,-1.2457145,Lu3SnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiSiPd4_relaxed.cif,-0.00047373772,-1.2323402449815286,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSiPd4_relaxed.cif,-0.52900404,LiSiPd4,5.333333333333333,2.494438257849294
InvDesFlow-AL-DPO,LuSI_relaxed.cif,1.0001863,-0.0516323764896699,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuSI_relaxed.cif,-2.002207,LuSI,3.0,0.0
InvDesFlow-AL-DPO,LiSn2Pt_relaxed.cif,0.00032613054,-0.0264268406932006,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSn2Pt_relaxed.cif,-0.5413544,LiSn2Pt,5.0,1.5811388300841898
InvDesFlow-AL-DPO,MnZnMoC_relaxed.cif,-0.0015501939,-0.2526096742387007,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZnMoC_relaxed.cif,-0.0794955,MnZnMoC,4.5,1.5
InvDesFlow-AL-DPO,MnS_relaxed.cif,-0.00039518625,7.436875891307574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnS_relaxed.cif,-0.79926264,MnS,6.0,0.0
InvDesFlow-AL-DPO,MnAlFe14SiAs_relaxed.cif,-0.0008831322,-0.0513162604320951,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAlFe14SiAs_relaxed.cif,-0.11414501,MnAlFe14SiAs,7.277777777777778,1.4065543223524626
InvDesFlow-AL-DPO,Mn3Tl4Te8Pt_relaxed.cif,0.005018998,-8.532765360882051e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3Tl4Te8Pt_relaxed.cif,-0.2582019,Mn3Tl4Te8Pt,4.5,1.5
InvDesFlow-AL-DPO,LiLaY2(PdRh)2_relaxed.cif,-0.00012117624,-0.7842257712486225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaY2(PdRh)2_relaxed.cif,-0.7500385,LiLaY2(PdRh)2,7.5,0.5
InvDesFlow-AL-DPO,Na2BiPt2_relaxed.cif,-0.0044576675,-7.692314934507944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2BiPt2_relaxed.cif,-0.36949643,Na2BiPt2,4.8,1.8330302779823362
InvDesFlow-AL-DPO,Na2CoSnF6_relaxed.cif,0.99348867,-2.363502976919127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CoSnF6_relaxed.cif,-2.6673925,Na2CoSnF6,3.0,2.0976176963403033
InvDesFlow-AL-DPO,LiMgCo4_relaxed.cif,0.0010208897,-9.083664482626293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgCo4_relaxed.cif,0.0072282553,LiMgCo4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,MoPtRh2_relaxed.cif,-0.00079262257,-8.94563467743923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPtRh2_relaxed.cif,-0.28250775,MoPtRh2,12.0,0.0
InvDesFlow-AL-DPO,Na(TlHg)2_relaxed.cif,-0.0010735095,-0.0129481782788633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(TlHg)2_relaxed.cif,-0.11871891,Na(TlHg)2,8.7,1.9519221295943134
InvDesFlow-AL-DPO,LiGa2Ag8Ge_relaxed.cif,-0.0008418076,-0.1016855343453888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa2Ag8Ge_relaxed.cif,-0.044824243,LiGa2Ag8Ge,12.0,0.0
InvDesFlow-AL-DPO,Mg(MnH3)3_relaxed.cif,0.00095616654,-1.5015639874658384,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(MnH3)3_relaxed.cif,-0.13560966,Mg(MnH3)3,3.230769230769231,2.005908432370046
InvDesFlow-AL-DPO,LiHoCuP2_relaxed.cif,-0.00043731928,-0.0516793638236303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoCuP2_relaxed.cif,-0.87039876,LiHoCuP2,5.2,1.469693845669907
InvDesFlow-AL-DPO,LiNd2ErSe5_relaxed.cif,0.9985033,5.9016069210636497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd2ErSe5_relaxed.cif,-1.9602956,LiNd2ErSe5,4.111111111111111,2.5579698740491863
InvDesFlow-AL-DPO,LiMg4_relaxed.cif,0.00022681803,-2.1452872741941285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg4_relaxed.cif,-0.023213878,LiMg4,12.0,0.0
InvDesFlow-AL-DPO,Mg2Sc2InHg5_relaxed.cif,-0.0022109263,-0.0253188482155649,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Sc2InHg5_relaxed.cif,-0.28946298,Mg2Sc2InHg5,9.4,1.3564659966250536
InvDesFlow-AL-DPO,LiZn7Cu3_relaxed.cif,-0.0007331297,-0.0040171215150724,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn7Cu3_relaxed.cif,-0.12584709,LiZn7Cu3,11.636363636363637,0.4810456929208346
InvDesFlow-AL-DPO,LuHf2Sc_relaxed.cif,-0.0007187836,-0.0052477562221947,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuHf2Sc_relaxed.cif,0.018409088,LuHf2Sc,12.0,0.0
InvDesFlow-AL-DPO,MgSiH7SO10_relaxed.cif,0.99813056,-0.4152832527965323,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSiH7SO10_relaxed.cif,-1.8279845,MgSiH7SO10,1.7,1.0535653752852738
InvDesFlow-AL-DPO,MnIr_relaxed.cif,-0.0030843504,-9.900463912123173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnIr_relaxed.cif,-0.14704287,MnIr,8.0,0.0
InvDesFlow-AL-DPO,MgZnFe5TeO12_relaxed.cif,0.99693584,-0.3095483188796775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnFe5TeO12_relaxed.cif,-1.7569184,MgZnFe5TeO12,3.45,0.9205976319760986
InvDesFlow-AL-DPO,MnI19_relaxed.cif,0.9982852,-0.0181475120501795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnI19_relaxed.cif,-0.3387217,MnI19,1.85,0.8529361054615991
InvDesFlow-AL-DPO,Mg2Fe2BRh4_relaxed.cif,-0.001387395,-1.5064356947914738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Fe2BRh4_relaxed.cif,-0.37478334,Mg2Fe2BRh4,4.0,4.546060565661952
InvDesFlow-AL-DPO,MnCo7_relaxed.cif,-0.0011189617,-1.703639998470692e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCo7_relaxed.cif,0.018886238,MnCo7,12.0,0.0
InvDesFlow-AL-DPO,Mg5In2Ag9_relaxed.cif,-0.0004116036,-9.009152947811404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5In2Ag9_relaxed.cif,-0.16365202,Mg5In2Ag9,10.9375,0.8267972847076845
InvDesFlow-AL-DPO,LiGa3(PdAu2)2_relaxed.cif,-0.0004997663,-0.0352132364231722,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa3(PdAu2)2_relaxed.cif,-0.42287254,LiGa3(PdAu2)2,6.4,1.9595917942265424
InvDesFlow-AL-DPO,LuGaRh2_relaxed.cif,-0.0007329434,-6.67172801395635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuGaRh2_relaxed.cif,-0.897915,LuGaRh2,9.0,0.7071067811865476
InvDesFlow-AL-DPO,LiMgCdRhO4_relaxed.cif,0.99632406,-1.4172208921093097,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgCdRhO4_relaxed.cif,-1.831907,LiMgCdRhO4,5.0,0.8660254037844386
InvDesFlow-AL-DPO,LiNd2Tm14Tl_relaxed.cif,-0.00022542849,-0.0132116884938648,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd2Tm14Tl_relaxed.cif,-0.02573061,LiNd2Tm14Tl,6.555555555555555,4.91282021542981
InvDesFlow-AL-DPO,LiZnAg_relaxed.cif,-0.0010369681,-0.0154364998905257,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnAg_relaxed.cif,-0.20646389,LiZnAg,12.0,0.0
InvDesFlow-AL-DPO,LiH3F4_relaxed.cif,1.0014341,-1.0965142712937213,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH3F4_relaxed.cif,-2.163283,LiH3F4,1.5,1.3228756555322954
InvDesFlow-AL-DPO,LiLaP2Rh_relaxed.cif,-0.00040243194,-0.299706409545558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaP2Rh_relaxed.cif,-1.0952988,LiLaP2Rh,6.8,4.621688003316537
InvDesFlow-AL-DPO,LiSmZnCu_relaxed.cif,-0.0020518787,-0.6956247059782905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmZnCu_relaxed.cif,-0.18350437,LiSmZnCu,8.0,0.0
InvDesFlow-AL-DPO,MgPt10Rh_relaxed.cif,-0.0019025132,-8.796295524212986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgPt10Rh_relaxed.cif,-0.18053663,MgPt10Rh,12.0,0.0
InvDesFlow-AL-DPO,Mg2(ZrAs)3_relaxed.cif,-0.0008459352,-1.022009350612442e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2(ZrAs)3_relaxed.cif,-0.8704301,Mg2(ZrAs)3,5.0,2.449489742783178
InvDesFlow-AL-DPO,MnBeNiGe_relaxed.cif,-0.0016261935,-0.4163720382458997,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnBeNiGe_relaxed.cif,-0.26200178,MnBeNiGe,12.0,0.0
InvDesFlow-AL-DPO,LiLa2Dy(TlHg)2_relaxed.cif,-0.0024555624,-4.7870792250273856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2Dy(TlHg)2_relaxed.cif,-0.43029878,LiLa2Dy(TlHg)2,8.0,0.0
InvDesFlow-AL-DPO,Mo2RuRh_relaxed.cif,-0.0014250278,-1.4140840047633647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo2RuRh_relaxed.cif,-0.15002388,Mo2RuRh,12.0,0.0
InvDesFlow-AL-DPO,LiLa3O_relaxed.cif,0.0004170388,-8.919725758763336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa3O_relaxed.cif,-1.2709183,LiLa3O,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiLa3Sc4_relaxed.cif,-0.001208175,-0.0251339215136117,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa3Sc4_relaxed.cif,0.06479271,LiLa3Sc4,7.25,2.7726341266023544
InvDesFlow-AL-DPO,LiLa2Tb2Zn_relaxed.cif,-0.0010926686,-7.360203470004093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2Tb2Zn_relaxed.cif,-0.03922674,LiLa2Tb2Zn,6.666666666666667,2.98142396999972
InvDesFlow-AL-DPO,LiMgZrAg_relaxed.cif,0.00035911798,-0.0391494509120169,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgZrAg_relaxed.cif,-0.09504358,LiMgZrAg,7.625,3.1598061649411346
InvDesFlow-AL-DPO,LiMg4Cu2Pt_relaxed.cif,-0.00058952346,-7.557487861807619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg4Cu2Pt_relaxed.cif,-0.37145513,LiMg4Cu2Pt,8.0,0.0
InvDesFlow-AL-DPO,MnP4HO14_relaxed.cif,1.000184,-1.1383051514019524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnP4HO14_relaxed.cif,-2.1402426,MnP4HO14,2.0,1.4832396974191326
InvDesFlow-AL-DPO,LiFePtRh_relaxed.cif,-0.0009331852,-1.6156812274613888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFePtRh_relaxed.cif,-0.3000241,LiFePtRh,8.0,0.0
InvDesFlow-AL-DPO,LiLa2SiIr2_relaxed.cif,0.00028973818,-7.459608943769991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2SiIr2_relaxed.cif,-0.7627375,LiLa2SiIr2,5.0,2.449489742783178
InvDesFlow-AL-DPO,MgTlCd7In5_relaxed.cif,-0.0025852732,-0.0041721504710267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlCd7In5_relaxed.cif,-0.01842311,MgTlCd7In5,11.571428571428571,0.6226998490772391
InvDesFlow-AL-DPO,LiSmScGa_relaxed.cif,-0.0020570904,-1.294795779201039e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmScGa_relaxed.cif,-0.3038746,LiSmScGa,8.0,0.0
InvDesFlow-AL-DPO,MnHC5O13_relaxed.cif,0.99935246,-1.169364722250801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnHC5O13_relaxed.cif,-1.6018845,MnHC5O13,1.65,1.0618380290797649
InvDesFlow-AL-DPO,MgCd11InPb_relaxed.cif,-0.0017988198,-0.3003247616679543,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd11InPb_relaxed.cif,-0.043624952,MgCd11InPb,8.214285714285714,1.3190132366156706
InvDesFlow-AL-DPO,MgTi5O10_relaxed.cif,0.002559021,-0.0916195741531578,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTi5O10_relaxed.cif,-3.3166733,MgTi5O10,3.0,1.118033988749895
InvDesFlow-AL-DPO,LiZnAu3_relaxed.cif,-0.0011249855,-0.0196578399856325,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnAu3_relaxed.cif,-0.37095058,LiZnAu3,11.2,0.9797958971132712
InvDesFlow-AL-DPO,LiNd(AsRh)2_relaxed.cif,-0.0011377558,-6.54169280200338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd(AsRh)2_relaxed.cif,-0.93657434,LiNd(AsRh)2,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,LiHfAg2TeSe8_relaxed.cif,0.99841297,-0.0502219131287449,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHfAg2TeSe8_relaxed.cif,-0.84713924,LiHfAg2TeSe8,3.6153846153846154,1.3888823142513682
InvDesFlow-AL-DPO,Mg6GaCu_relaxed.cif,-3.5651028e-05,-0.7857241139990783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6GaCu_relaxed.cif,-0.1104639,Mg6GaCu,7.75,1.7853571071357126
InvDesFlow-AL-DPO,LiPr2BPd6_relaxed.cif,-0.0008114986,-5.464524991650065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr2BPd6_relaxed.cif,-0.6908587,LiPr2BPd6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Na13Tl2Bi4Pb_relaxed.cif,0.0005128309,-0.017494196433355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na13Tl2Bi4Pb_relaxed.cif,-0.2865791,Na13Tl2Bi4Pb,8.85,1.6815171720800237
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InvDesFlow-AL-DPO,MnVIrRh_relaxed.cif,-0.002451241,-0.6471595469464032,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnVIrRh_relaxed.cif,-0.35617483,MnVIrRh,10.0,2.0
InvDesFlow-AL-DPO,Mn6CuNiO8_relaxed.cif,-0.0030178912,-1.5904458607578148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn6CuNiO8_relaxed.cif,-1.6904163,Mn6CuNiO8,5.75,0.5590169943749475
InvDesFlow-AL-DPO,MgSc5InGa_relaxed.cif,-0.0015528724,-1.5269997440444865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc5InGa_relaxed.cif,-0.30633605,MgSc5InGa,12.0,0.0
InvDesFlow-AL-DPO,LiPb3Cl8_relaxed.cif,1.0009997,-1.1908519985646424,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPb3Cl8_relaxed.cif,-1.5511924,LiPb3Cl8,2.6666666666666665,1.6499158227686108
InvDesFlow-AL-DPO,Mg3(ZnAg)2_relaxed.cif,-0.0010463558,-0.3041028347716732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3(ZnAg)2_relaxed.cif,-0.1903815,Mg3(ZnAg)2,10.571428571428571,1.3997084244475304
InvDesFlow-AL-DPO,LiH4PdN_relaxed.cif,-0.00066432357,-1.7482902948963843,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH4PdN_relaxed.cif,-0.27859503,LiH4PdN,2.142857142857143,1.124858267715973
InvDesFlow-AL-DPO,MgSn6F13_relaxed.cif,0.99905026,-0.475011295877945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSn6F13_relaxed.cif,-2.7094266,MgSn6F13,2.4,1.019803902718557
InvDesFlow-AL-DPO,Na2(PO3)3_relaxed.cif,1.0008503,-1.5076748341206785,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2(PO3)3_relaxed.cif,-2.5274384,Na2(PO3)3,1.7142857142857142,0.9583148474999098
InvDesFlow-AL-DPO,MnNb3AlRe3NiMo_relaxed.cif,0.00010126084,-1.7007553890844145,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNb3AlRe3NiMo_relaxed.cif,-0.25774488,MnNb3AlRe3NiMo,8.3,0.45825756949558394
InvDesFlow-AL-DPO,MgScGePt2_relaxed.cif,-0.00037543848,-0.514938863412464,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScGePt2_relaxed.cif,-0.86938715,MgScGePt2,6.8,1.469693845669907
InvDesFlow-AL-DPO,LiSbHPd2_relaxed.cif,-0.002451785,-0.5249449764970615,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSbHPd2_relaxed.cif,-0.52493054,LiSbHPd2,3.6,4.223742416388576
InvDesFlow-AL-DPO,MnBe2Os_relaxed.cif,-0.0016647577,-0.5602850130667563,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnBe2Os_relaxed.cif,-0.2572673,MnBe2Os,12.0,0.0
InvDesFlow-AL-DPO,LiGe2(RuRh2)2_relaxed.cif,-0.0014041886,-0.0524120704542565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGe2(RuRh2)2_relaxed.cif,-0.36423403,LiGe2(RuRh2)2,6.888888888888889,1.594744454934147
InvDesFlow-AL-DPO,LiFeNiGe_relaxed.cif,-0.0011903942,-1.793416090834348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFeNiGe_relaxed.cif,-0.060938016,LiFeNiGe,8.0,0.0
InvDesFlow-AL-DPO,Mn2(CoSi)5_relaxed.cif,0.0002597645,-0.0384572268615813,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2(CoSi)5_relaxed.cif,-0.46219614,Mn2(CoSi)5,6.25,1.8763883748662837
InvDesFlow-AL-DPO,Na(MnCl4)2_relaxed.cif,1.0002664,-0.0964108673210352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(MnCl4)2_relaxed.cif,-1.4140705,Na(MnCl4)2,2.1818181818181817,1.2662171161076472
InvDesFlow-AL-DPO,Na(HgPb)5_relaxed.cif,-0.0035833903,-0.007855268405723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(HgPb)5_relaxed.cif,-0.12715441,Na(HgPb)5,7.454545454545454,0.9875254992000196
InvDesFlow-AL-DPO,LiPrNiBi_relaxed.cif,-0.0010375045,-1.129477182792448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrNiBi_relaxed.cif,-0.48555696,LiPrNiBi,8.0,0.0
InvDesFlow-AL-DPO,LiScCl4_relaxed.cif,0.99850917,-1.5885810301292431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScCl4_relaxed.cif,-2.2868993,LiScCl4,2.6666666666666665,1.49071198499986
InvDesFlow-AL-DPO,LiTl2AgSe4_relaxed.cif,0.99542737,-3.526938968298653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2AgSe4_relaxed.cif,-0.57471436,LiTl2AgSe4,4.0,0.0
InvDesFlow-AL-DPO,MgNi2Pd4Pt_relaxed.cif,-0.00070403144,-6.117155858940225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgNi2Pd4Pt_relaxed.cif,-0.31529832,MgNi2Pd4Pt,12.0,0.0
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InvDesFlow-AL-DPO,Lu2SbPt2_relaxed.cif,-0.00055609643,-5.674376687022887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2SbPt2_relaxed.cif,-1.1792718,Lu2SbPt2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,LiHgAu12_relaxed.cif,0.00022066385,-5.102575195532139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHgAu12_relaxed.cif,-0.086300105,LiHgAu12,12.0,0.0
InvDesFlow-AL-DPO,Lu(TaCu2)2_relaxed.cif,-0.0009179041,-1.0606244777398066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu(TaCu2)2_relaxed.cif,-0.18689299,Lu(TaCu2)2,9.142857142857142,1.456862718169367
InvDesFlow-AL-DPO,LuZrCoNi_relaxed.cif,-0.0010872334,-8.359867921403938e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuZrCoNi_relaxed.cif,-0.32883406,LuZrCoNi,8.0,0.0
InvDesFlow-AL-DPO,LiGaI2_relaxed.cif,0.99858785,-1.3762666614089138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaI2_relaxed.cif,-0.9180336,LiGaI2,6.0,0.0
InvDesFlow-AL-DPO,Mn4H2C2O11_relaxed.cif,0.99761105,-0.1081344965094907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4H2C2O11_relaxed.cif,-1.7638072,Mn4H2C2O11,2.3157894736842106,1.5577524828367098
InvDesFlow-AL-DPO,LiTmCu3_relaxed.cif,-0.00095666945,-0.9841350550024964,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmCu3_relaxed.cif,-0.17506583,LiTmCu3,6.8,1.469693845669907
InvDesFlow-AL-DPO,LiZnHCl5_relaxed.cif,1.0004003,-1.086478582707281,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnHCl5_relaxed.cif,-1.3762695,LiZnHCl5,2.375,1.4086784586980805
InvDesFlow-AL-DPO,N4O13_relaxed.cif,0.9988979,-0.1018158506038539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/N4O13_relaxed.cif,-0.7145536,N4O13,1.5294117647058822,0.9772498662256559
InvDesFlow-AL-DPO,LiIn19_relaxed.cif,-0.0013609156,-6.785203287861084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn19_relaxed.cif,-0.08892696,LiIn19,9.7,1.1874342087037917
InvDesFlow-AL-DPO,LiTbNdCd3_relaxed.cif,-0.0024796054,-0.0207712036594894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbNdCd3_relaxed.cif,-0.30191845,LiTbNdCd3,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,MgCd2In8(SnHg)2_relaxed.cif,-0.0005235635,-0.0072440499715586,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd2In8(SnHg)2_relaxed.cif,-0.029717222,MgCd2In8(SnHg)2,11.333333333333334,1.0749676997731399
InvDesFlow-AL-DPO,Na2GaCu2S5_relaxed.cif,1.0000433,-0.166461034635153,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2GaCu2S5_relaxed.cif,-0.86681175,Na2GaCu2S5,2.5,1.284523257866513
InvDesFlow-AL-DPO,Na2Fe5Se9_relaxed.cif,-0.0019543804,-0.0282195275042881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Fe5Se9_relaxed.cif,-0.36669624,Na2Fe5Se9,3.875,1.4947825928876748
InvDesFlow-AL-DPO,LiMnInIr_relaxed.cif,-0.0022185445,-9.196111972064808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnInIr_relaxed.cif,-0.19083196,LiMnInIr,8.0,0.0
InvDesFlow-AL-DPO,MnS2_relaxed.cif,0.0005437061,-2.0668344723531733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnS2_relaxed.cif,-0.9321681,MnS2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LiGa2H5O4_relaxed.cif,1.000633,-1.410313947062198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa2H5O4_relaxed.cif,-1.439173,LiGa2H5O4,1.9166666666666667,1.114924013354971
InvDesFlow-AL-DPO,LiZn2Ru_relaxed.cif,-0.0001970008,-1.2373358567942023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2Ru_relaxed.cif,-0.1592498,LiZn2Ru,10.0,0.0
InvDesFlow-AL-DPO,Na2H13N2F3_relaxed.cif,0.9996176,-0.1176075492104898,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2H13N2F3_relaxed.cif,-0.9167546,Na2H13N2F3,1.35,0.7262919523166975
InvDesFlow-AL-DPO,LiLaNdSc_relaxed.cif,-0.0015857741,-1.2217888131463268e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaNdSc_relaxed.cif,0.12096599,LiLaNdSc,12.0,0.0
InvDesFlow-AL-DPO,MgSnPd6_relaxed.cif,-0.0004911609,-5.822452389781802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSnPd6_relaxed.cif,-0.5258951,MgSnPd6,12.0,0.0
InvDesFlow-AL-DPO,LiErPdAu_relaxed.cif,-0.0012535155,-0.7201088958514341,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErPdAu_relaxed.cif,-0.75663567,LiErPdAu,8.0,0.0
InvDesFlow-AL-DPO,LiTeH8CO9_relaxed.cif,0.99900246,-1.1002429640928135,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTeH8CO9_relaxed.cif,-1.5449338,LiTeH8CO9,1.4,0.66332495807108
InvDesFlow-AL-DPO,Mg3In5Hg8_relaxed.cif,-0.0020919256,-0.0022067816502431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3In5Hg8_relaxed.cif,-0.10785335,Mg3In5Hg8,7.0,1.0
InvDesFlow-AL-DPO,MnCo2Rh_relaxed.cif,-0.0026400574,-3.3063451211676926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCo2Rh_relaxed.cif,-0.082599886,MnCo2Rh,10.0,0.0
InvDesFlow-AL-DPO,Lu7Sn3O2_relaxed.cif,-0.00059273466,-5.425680639380119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu7Sn3O2_relaxed.cif,-1.6133322,Lu7Sn3O2,5.166666666666667,3.261730965130154
InvDesFlow-AL-DPO,Mg3Ag3Hg2_relaxed.cif,-0.000928618,-6.799014748903936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Ag3Hg2_relaxed.cif,-0.18760596,Mg3Ag3Hg2,10.0,1.7320508075688772
InvDesFlow-AL-DPO,MgAg5Cl12_relaxed.cif,1.0001916,-7.92528022867545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAg5Cl12_relaxed.cif,-0.9878503,MgAg5Cl12,2.7777777777777777,1.082977149423218
InvDesFlow-AL-DPO,Mg(PRh)2_relaxed.cif,-0.0001482293,-1.005211601132314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(PRh)2_relaxed.cif,-0.72942936,Mg(PRh)2,5.2,1.469693845669907
InvDesFlow-AL-DPO,MgZn(Pd3Rh)2_relaxed.cif,-0.0015725233,-5.09828591997864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn(Pd3Rh)2_relaxed.cif,-0.3299181,MgZn(Pd3Rh)2,12.0,0.0
InvDesFlow-AL-DPO,LiTl3(ZnH4)2_relaxed.cif,0.9992347,-3.858340800497612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl3(ZnH4)2_relaxed.cif,-0.022319034,LiTl3(ZnH4)2,2.142857142857143,1.8844151368961315
InvDesFlow-AL-DPO,MgAlGa2_relaxed.cif,-0.00049651414,-1.250789743700998e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAlGa2_relaxed.cif,-0.14018738,MgAlGa2,7.5,2.598076211353316
InvDesFlow-AL-DPO,LiH10Pd9_relaxed.cif,-0.0009086244,-0.0426585560294675,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH10Pd9_relaxed.cif,-0.21763018,LiH10Pd9,3.6,0.7348469228349535
InvDesFlow-AL-DPO,Na2BeZnO4_relaxed.cif,0.9989575,-0.0967323893791953,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2BeZnO4_relaxed.cif,-1.9624479,Na2BeZnO4,2.5,1.5
InvDesFlow-AL-DPO,Mg3Tl3Ir2Pd_relaxed.cif,-0.0010248683,-1.5240653030198483,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Tl3Ir2Pd_relaxed.cif,-0.17940545,Mg3Tl3Ir2Pd,7.0,1.1547005383792515
InvDesFlow-AL-DPO,Mg2H3_relaxed.cif,0.9991847,-5.391926732997357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2H3_relaxed.cif,-0.27368364,Mg2H3,4.0,1.1832159566199232
InvDesFlow-AL-DPO,Mn2Te3_relaxed.cif,0.0012486987,-0.0232653240616746,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Te3_relaxed.cif,-0.23564398,Mn2Te3,4.8,1.1661903789690602
InvDesFlow-AL-DPO,LiFe2SnO6_relaxed.cif,0.17661563,-1.0710244227869683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFe2SnO6_relaxed.cif,-1.7573149,LiFe2SnO6,4.1,0.8306623862918076
InvDesFlow-AL-DPO,LiHg(PdCl3)2_relaxed.cif,1.0003867,-0.0753511396375975,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg(PdCl3)2_relaxed.cif,-1.1377566,LiHg(PdCl3)2,2.8,0.9797958971132713
InvDesFlow-AL-DPO,Mg4In5_relaxed.cif,-0.0010358281,-0.0039430360549924,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4In5_relaxed.cif,-0.053518757,Mg4In5,12.0,0.0
InvDesFlow-AL-DPO,LiPrMg_relaxed.cif,0.00033296272,-1.1396036253669484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrMg_relaxed.cif,-0.053583756,LiPrMg,8.0,4.242640687119285
InvDesFlow-AL-DPO,Mg7VO8_relaxed.cif,0.9979365,-4.575832292242765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg7VO8_relaxed.cif,-2.8877044,Mg7VO8,6.0,0.0
InvDesFlow-AL-DPO,MnVCrNi10Ir_relaxed.cif,-2.701208e-05,-4.848414259557293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnVCrNi10Ir_relaxed.cif,-0.17220376,MnVCrNi10Ir,12.0,0.0
InvDesFlow-AL-DPO,MnAsSe_relaxed.cif,-0.0016887262,-1.327920914261378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAsSe_relaxed.cif,0.10040453,MnAsSe,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,LiTl4Pb5_relaxed.cif,-0.0001232028,-5.896141760218944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl4Pb5_relaxed.cif,-0.07893281,LiTl4Pb5,10.0,3.22490309931942
InvDesFlow-AL-DPO,LiMnNbHgO5_relaxed.cif,0.99963,-1.560420682735615,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnNbHgO5_relaxed.cif,-2.2044888,LiMnNbHgO5,3.111111111111111,1.1967032904743342
InvDesFlow-AL-DPO,MgIn2Au_relaxed.cif,-8.175522e-05,-0.6494269082783533,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn2Au_relaxed.cif,-0.23661315,MgIn2Au,7.0,1.0
InvDesFlow-AL-DPO,LiPrH3_relaxed.cif,-0.0047287904,-0.0223091966695067,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrH3_relaxed.cif,-0.61079466,LiPrH3,4.4,3.2
InvDesFlow-AL-DPO,LiGaCo4_relaxed.cif,-0.0006489083,-6.848962384760727e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaCo4_relaxed.cif,-0.0031713396,LiGaCo4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,LiMgCdCuAgSnSe8_relaxed.cif,0.99904406,-0.0496926979429293,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgCdCuAgSnSe8_relaxed.cif,-0.6899482,LiMgCdCuAgSnSe8,3.5,0.9063269671749657
InvDesFlow-AL-DPO,LiHoAlIr_relaxed.cif,-0.0013603345,-1.255898995509805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoAlIr_relaxed.cif,-0.6762489,LiHoAlIr,8.0,0.0
InvDesFlow-AL-DPO,Mg2CdIn(AgPb)2_relaxed.cif,-0.00011546165,-1.082326136845832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2CdIn(AgPb)2_relaxed.cif,-0.044532523,Mg2CdIn(AgPb)2,7.5,5.049752469181039
InvDesFlow-AL-DPO,LiNd2ErS5_relaxed.cif,0.99922776,-1.077105841772978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd2ErS5_relaxed.cif,-2.257076,LiNd2ErS5,4.222222222222222,2.528845928164676
InvDesFlow-AL-DPO,Lu2CoSi2_relaxed.cif,0.00038971752,-1.303016576747972e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2CoSi2_relaxed.cif,-0.78354514,Lu2CoSi2,5.0,2.8284271247461903
InvDesFlow-AL-DPO,LiTbHoAu_relaxed.cif,-0.0017940663,-8.217480935796417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbHoAu_relaxed.cif,-0.44965273,LiTbHoAu,8.0,0.0
InvDesFlow-AL-DPO,LiSc3Hg4_relaxed.cif,-0.001906246,-4.1220139297381954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc3Hg4_relaxed.cif,-0.43443057,LiSc3Hg4,8.0,0.0
InvDesFlow-AL-DPO,Mn3AgN_relaxed.cif,-0.0011867136,-7.922555764394927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3AgN_relaxed.cif,-0.16937411,Mn3AgN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Mg2Cd2Ga3Ag4_relaxed.cif,-0.00034678355,-0.3426415387442475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Cd2Ga3Ag4_relaxed.cif,-0.12674174,Mg2Cd2Ga3Ag4,6.545454545454546,2.675261630829484
InvDesFlow-AL-DPO,MgZnNi2_relaxed.cif,0.00058891624,-1.495238347985543e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnNi2_relaxed.cif,-0.24534851,MgZnNi2,10.5,1.5
InvDesFlow-AL-DPO,Mn4Te7_relaxed.cif,0.0007143244,-0.2456866788390203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4Te7_relaxed.cif,-0.42879692,Mn4Te7,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Na2Ca2Fe5O9_relaxed.cif,0.99935555,-0.1094694816203652,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ca2Fe5O9_relaxed.cif,-2.0115824,Na2Ca2Fe5O9,3.111111111111111,1.4487116456005886
InvDesFlow-AL-DPO,Na(BiPb)2_relaxed.cif,-0.0012474507,-0.0324793999897013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(BiPb)2_relaxed.cif,-0.13052852,Na(BiPb)2,11.1,1.445683229480096
InvDesFlow-AL-DPO,LiNdAu6_relaxed.cif,-0.0006099008,-0.8883349847524707,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdAu6_relaxed.cif,-0.49330762,LiNdAu6,6.75,3.418698582794336
InvDesFlow-AL-DPO,LiTm(FeGe)2_relaxed.cif,-0.0005301945,-2.039845411799001e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm(FeGe)2_relaxed.cif,-0.37918228,LiTm(FeGe)2,6.666666666666667,2.6874192494328497
InvDesFlow-AL-DPO,LiInCuH6Ir_relaxed.cif,0.9983736,-0.4395197921429944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInCuH6Ir_relaxed.cif,-0.23033872,LiInCuH6Ir,2.2,1.4000000000000001
InvDesFlow-AL-DPO,MgZnCd_relaxed.cif,-0.0018206537,-5.8381547640785855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnCd_relaxed.cif,-0.12026045,MgZnCd,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Mn6OF11_relaxed.cif,1.0003315,-0.1026239327604661,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn6OF11_relaxed.cif,-2.8222244,Mn6OF11,3.5,1.5723301886761007
InvDesFlow-AL-DPO,MnAl2Zn2GaCo4_relaxed.cif,-0.00029024482,-3.666271090635128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAl2Zn2GaCo4_relaxed.cif,-0.290712,MnAl2Zn2GaCo4,8.0,0.0
InvDesFlow-AL-DPO,LiEuInAg_relaxed.cif,-0.0014903769,-0.5966008276820818,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuInAg_relaxed.cif,-0.3851875,LiEuInAg,8.0,0.0
InvDesFlow-AL-DPO,LiMgFeReHgPO10_relaxed.cif,0.99829316,-1.1653454305472433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgFeReHgPO10_relaxed.cif,-2.1204858,LiMgFeReHgPO10,2.0,1.1726039399558574
InvDesFlow-AL-DPO,LiHoMgTl_relaxed.cif,-0.001067996,-0.3706624364575613,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoMgTl_relaxed.cif,-0.1933313,LiHoMgTl,8.0,0.0
InvDesFlow-AL-DPO,LiLa(SnPd2)2_relaxed.cif,0.0006749928,-1.0291332896783001e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(SnPd2)2_relaxed.cif,-0.7799884,LiLa(SnPd2)2,6.5,1.5
InvDesFlow-AL-DPO,LiHRh_relaxed.cif,-0.0012543648,1.812795280691065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHRh_relaxed.cif,-0.35283035,LiHRh,2.3333333333333335,0.4714045207910317
InvDesFlow-AL-DPO,Na2Cu7SnS10_relaxed.cif,0.0042929053,-0.0318112425767522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cu7SnS10_relaxed.cif,-0.63815916,Na2Cu7SnS10,3.0,1.0488088481701516
InvDesFlow-AL-DPO,Mg4ZnTe6_relaxed.cif,0.99830925,-0.3966813462370288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4ZnTe6_relaxed.cif,-0.6771383,Mg4ZnTe6,5.0,1.1281521496355325
InvDesFlow-AL-DPO,Na2Co2SnCl9_relaxed.cif,1.0005777,-0.0527603401011945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Co2SnCl9_relaxed.cif,-1.4173356,Na2Co2SnCl9,2.357142857142857,1.630387458644761
InvDesFlow-AL-DPO,Na2FeOF3_relaxed.cif,0.9996182,-2.811213013597885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2FeOF3_relaxed.cif,-2.6508212,Na2FeOF3,2.7142857142857144,1.0301575072754257
InvDesFlow-AL-DPO,LiRh14_relaxed.cif,-0.0019060001,-8.59924082726786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiRh14_relaxed.cif,-0.033182457,LiRh14,11.2,0.4
InvDesFlow-AL-DPO,Mg3Cd2Ag2Pd3_relaxed.cif,-0.0012095831,-6.598959481921475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Cd2Ag2Pd3_relaxed.cif,-0.41034824,Mg3Cd2Ag2Pd3,10.9,0.7000000000000001
InvDesFlow-AL-DPO,Mg3ZnPt6_relaxed.cif,-0.0013154261,-0.8271132889347832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3ZnPt6_relaxed.cif,-0.68215847,Mg3ZnPt6,9.2,2.3579652245103193
InvDesFlow-AL-DPO,LiTiB2H3O8_relaxed.cif,0.99836814,-1.6528857111483233,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiB2H3O8_relaxed.cif,-2.223192,LiTiB2H3O8,1.5333333333333334,0.7180219742846006
InvDesFlow-AL-DPO,LiGeH5F11_relaxed.cif,1.0009637,-0.3998124742505524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGeH5F11_relaxed.cif,-2.2433674,LiGeH5F11,1.5,1.3017082793177757
InvDesFlow-AL-DPO,MgScCd_relaxed.cif,-0.001358252,-1.269942985507437,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScCd_relaxed.cif,-0.16049728,MgScCd,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Na(Li2Si)2_relaxed.cif,-4.0709972e-05,-0.5156710950841358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(Li2Si)2_relaxed.cif,-0.05807671,Na(Li2Si)2,5.142857142857143,2.2314999074019015
InvDesFlow-AL-DPO,Na(CdAg6)2_relaxed.cif,-0.0016332082,-7.965769100553487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(CdAg6)2_relaxed.cif,-0.023706898,Na(CdAg6)2,8.8,1.4236104336041748
InvDesFlow-AL-DPO,MgIr3C_relaxed.cif,-0.00049348176,-1.789721325359464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIr3C_relaxed.cif,-0.06819306,MgIr3C,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiPrErRh_relaxed.cif,-0.0014616027,-1.3237727383531396e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrErRh_relaxed.cif,-0.4008751,LiPrErRh,8.0,0.0
InvDesFlow-AL-DPO,LiTbDyAg_relaxed.cif,-0.0007570945,-8.357065924709602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbDyAg_relaxed.cif,-0.14116585,LiTbDyAg,8.0,0.0
InvDesFlow-AL-DPO,LiYbCd(In3Hg)2_relaxed.cif,-0.0023425706,-0.0418989254463335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYbCd(In3Hg)2_relaxed.cif,-0.24327868,LiYbCd(In3Hg)2,5.636363636363637,1.1499191491521379
InvDesFlow-AL-DPO,LiSbAu2_relaxed.cif,-0.0016932636,-5.653122872923087e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSbAu2_relaxed.cif,-0.43479422,LiSbAu2,12.0,0.0
InvDesFlow-AL-DPO,MnNbPt_relaxed.cif,-0.0008748546,-0.0136272852293201,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbPt_relaxed.cif,-0.3618524,MnNbPt,12.0,0.0
InvDesFlow-AL-DPO,LiY2RuC_relaxed.cif,0.0001963973,-1.5751829925940317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2RuC_relaxed.cif,-0.33797872,LiY2RuC,3.2,2.4000000000000004
InvDesFlow-AL-DPO,MgFeRh2C_relaxed.cif,0.00045134872,-1.5234236864968117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgFeRh2C_relaxed.cif,-0.22580744,MgFeRh2C,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiLa2NiH6_relaxed.cif,-0.001983665,-2.9989011260181053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2NiH6_relaxed.cif,-0.60245925,LiLa2NiH6,2.8,1.8867962264113207
InvDesFlow-AL-DPO,Mg11AgBi2PdPb_relaxed.cif,0.00031356514,-0.0197952670612216,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg11AgBi2PdPb_relaxed.cif,-0.17778076,Mg11AgBi2PdPb,8.5,1.8708286933869707
InvDesFlow-AL-DPO,Mg2BiRh2_relaxed.cif,-0.00018877536,-6.183050968818453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2BiRh2_relaxed.cif,-0.36202815,Mg2BiRh2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,LiScCdOs_relaxed.cif,-0.0015076958,-7.940795514651506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScCdOs_relaxed.cif,-0.16632824,LiScCdOs,8.0,0.0
InvDesFlow-AL-DPO,LiSc2Ga2Cu_relaxed.cif,-0.001054801,-1.2477306348043308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc2Ga2Cu_relaxed.cif,-0.4761482,LiSc2Ga2Cu,7.333333333333333,1.6996731711975948
InvDesFlow-AL-DPO,Mg10Sc3Al5Ga2_relaxed.cif,-0.00076793507,-0.0093904188651352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg10Sc3Al5Ga2_relaxed.cif,-0.194004,Mg10Sc3Al5Ga2,10.75,1.1779218989389746
InvDesFlow-AL-DPO,LiVZn2Sb(SeO4)3_relaxed.cif,1.0000765,-0.3768188570771943,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVZn2Sb(SeO4)3_relaxed.cif,-1.7087771,LiVZn2Sb(SeO4)3,1.7,0.7810249675906655
InvDesFlow-AL-DPO,Na2AsPd_relaxed.cif,-0.0022967495,-9.253663799084745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AsPd_relaxed.cif,-0.4867436,Na2AsPd,6.75,3.766629793329841
InvDesFlow-AL-DPO,LiTmScCu_relaxed.cif,-0.00089075416,-6.974509179794075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmScCu_relaxed.cif,-0.10480873,LiTmScCu,8.0,0.0
InvDesFlow-AL-DPO,LiTbSmSn_relaxed.cif,0.000298284,-1.0928139198494033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbSmSn_relaxed.cif,-0.4592077,LiTbSmSn,8.0,0.0
InvDesFlow-AL-DPO,Na(TlPb2)3_relaxed.cif,-0.0003207922,1.3290964968132258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(TlPb2)3_relaxed.cif,-0.05544965,Na(TlPb2)3,12.0,0.0
InvDesFlow-AL-DPO,Na2Cu2Pd5Au_relaxed.cif,-0.0013900436,-1.282120497485865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cu2Pd5Au_relaxed.cif,-0.17344378,Na2Cu2Pd5Au,6.0,1.7888543819998317
InvDesFlow-AL-DPO,LiHgHF4_relaxed.cif,1.000148,-0.7661400277344629,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHgHF4_relaxed.cif,-2.1450834,LiHgHF4,2.2857142857142856,1.6659862556700857
InvDesFlow-AL-DPO,LiHg5S6_relaxed.cif,0.99844694,-0.0724736727174061,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg5S6_relaxed.cif,-0.54037327,LiHg5S6,4.0,0.0
InvDesFlow-AL-DPO,LiTb2HoTe4_relaxed.cif,0.9965155,-6.921562779979757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb2HoTe4_relaxed.cif,-1.5692134,LiTb2HoTe4,6.0,0.0
InvDesFlow-AL-DPO,LiSmScZn_relaxed.cif,-0.002345655,-7.12857260047776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmScZn_relaxed.cif,-0.14216402,LiSmScZn,8.0,0.0
InvDesFlow-AL-DPO,Mg(ZrPt)2_relaxed.cif,0.0005437918,-7.920555956576887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(ZrPt)2_relaxed.cif,-0.9300467,Mg(ZrPt)2,6.4,1.3564659966250536
InvDesFlow-AL-DPO,LiTiHgRu_relaxed.cif,-0.0013199747,-0.0352126555082811,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiHgRu_relaxed.cif,-0.30377454,LiTiHgRu,7.25,1.920286436967152
InvDesFlow-AL-DPO,LiMn2Al_relaxed.cif,-0.0014048703,-1.1574584778558962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn2Al_relaxed.cif,-0.010374874,LiMn2Al,12.0,0.0
InvDesFlow-AL-DPO,MnVZnGa_relaxed.cif,-0.00060737133,-0.0775901484598926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnVZnGa_relaxed.cif,-0.16645853,MnVZnGa,9.0,0.0
InvDesFlow-AL-DPO,LiMg2HgHCl5_relaxed.cif,0.99953985,-0.3147006342124219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg2HgHCl5_relaxed.cif,-1.644955,LiMg2HgHCl5,2.2,0.9797958971132712
InvDesFlow-AL-DPO,LiMnCu3(MoO4)2_relaxed.cif,0.99961436,-0.0350668496308489,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnCu3(MoO4)2_relaxed.cif,-1.6040041,LiMnCu3(MoO4)2,3.0,1.505545305418162
InvDesFlow-AL-DPO,MnCrNiS4_relaxed.cif,-0.0023028105,-1.8785695442879672e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCrNiS4_relaxed.cif,-0.93213165,MnCrNiS4,5.142857142857143,0.832993127835043
InvDesFlow-AL-DPO,MnVCr2H3O8_relaxed.cif,0.9988078,-1.1700889344800025,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnVCr2H3O8_relaxed.cif,-1.9428191,MnVCr2H3O8,2.8666666666666667,1.8208667044996885
InvDesFlow-AL-DPO,MgCd(Pb3S4)2_relaxed.cif,0.99849904,-1.5364263062686194,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd(Pb3S4)2_relaxed.cif,-0.9545907,MgCd(Pb3S4)2,3.5,1.118033988749895
InvDesFlow-AL-DPO,LiLaPb2_relaxed.cif,-0.0003606081,-4.2606629318096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaPb2_relaxed.cif,-0.49159342,LiLaPb2,12.0,0.0
InvDesFlow-AL-DPO,Mg(PdPb)2_relaxed.cif,-0.0003041774,-7.486597508006337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(PdPb)2_relaxed.cif,-0.3549093,Mg(PdPb)2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,Mg3HgI8_relaxed.cif,0.9989197,-0.1963861194675263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3HgI8_relaxed.cif,-0.7878072,Mg3HgI8,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,Na12GdGa2Pb_relaxed.cif,-0.0007761419,-0.6464441502657082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na12GdGa2Pb_relaxed.cif,-0.0718565,Na12GdGa2Pb,5.625,2.1758618981911515
InvDesFlow-AL-DPO,LiSn3Pd2_relaxed.cif,0.00091242045,-0.6445941507153665,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSn3Pd2_relaxed.cif,-0.45870352,LiSn3Pd2,4.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,LiEuAlPt2_relaxed.cif,-0.0012778342,-0.0082057141888488,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuAlPt2_relaxed.cif,-0.9178965,LiEuAlPt2,5.2,1.469693845669907
InvDesFlow-AL-DPO,MgTi2TlO6_relaxed.cif,0.9968834,-0.8813365604685366,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTi2TlO6_relaxed.cif,-2.7911072,MgTi2TlO6,2.5,1.118033988749895
InvDesFlow-AL-DPO,LuRh_relaxed.cif,-0.001063887,-1.0214940863240756e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuRh_relaxed.cif,-1.0004904,LuRh,8.0,0.0
InvDesFlow-AL-DPO,MnFeOF3_relaxed.cif,1.0004501,-0.043590475313469,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFeOF3_relaxed.cif,-2.5710082,MnFeOF3,3.8333333333333335,1.280190957978101
InvDesFlow-AL-DPO,Mg2Tl5InPb12_relaxed.cif,-0.00091187656,-5.134486900174336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Tl5InPb12_relaxed.cif,-0.008375257,Mg2Tl5InPb12,9.05,2.692118125194361
InvDesFlow-AL-DPO,LiTb2YCd4_relaxed.cif,-0.0026515946,-4.7739385531410096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb2YCd4_relaxed.cif,-0.33825523,LiTb2YCd4,8.0,0.0
InvDesFlow-AL-DPO,MgTi6Mo_relaxed.cif,0.00074030086,-1.2462290065224164,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTi6Mo_relaxed.cif,-0.0028534234,MgTi6Mo,8.0,0.0
InvDesFlow-AL-DPO,LiZnAgSn_relaxed.cif,6.6287816e-05,-0.0607115001816394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnAgSn_relaxed.cif,-0.25005516,LiZnAgSn,12.0,0.0
InvDesFlow-AL-DPO,LuOs_relaxed.cif,-0.000776764,-7.308258515986281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuOs_relaxed.cif,-0.23759577,LuOs,8.0,0.0
InvDesFlow-AL-DPO,Mn2H3_relaxed.cif,0.00015076622,-3.573980034184109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2H3_relaxed.cif,-0.089967914,Mn2H3,4.8,0.9797958971132713
InvDesFlow-AL-DPO,LiTbTlTe_relaxed.cif,0.99602675,-0.6337863159142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbTlTe_relaxed.cif,-0.89932775,LiTbTlTe,7.0,4.0
InvDesFlow-AL-DPO,LiGdTlCuP3HO12_relaxed.cif,0.9996325,-0.1534810139829875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGdTlCuP3HO12_relaxed.cif,-2.4202576,LiGdTlCuP3HO12,1.95,1.16081867662439
InvDesFlow-AL-DPO,Mg2CdHg7Pb2_relaxed.cif,-0.0010709912,-0.3186960587667722,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2CdHg7Pb2_relaxed.cif,-0.11787671,Mg2CdHg7Pb2,7.0,1.0
InvDesFlow-AL-DPO,MnV4CoPd4_relaxed.cif,-0.00035093352,-0.0886747162988642,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnV4CoPd4_relaxed.cif,-0.23213333,MnV4CoPd4,10.8,1.7204650534085253
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InvDesFlow-AL-DPO,Mg3Pt5_relaxed.cif,-0.0010806583,-1.1182408135218744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Pt5_relaxed.cif,-0.76558256,Mg3Pt5,12.0,0.0
InvDesFlow-AL-DPO,Lu2CdMoC_relaxed.cif,0.0010515824,-1.868706562877929,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2CdMoC_relaxed.cif,-0.31962425,Lu2CdMoC,4.0,4.0
InvDesFlow-AL-DPO,LiVFeNiO4_relaxed.cif,0.0028522424,-0.0527218253900225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVFeNiO4_relaxed.cif,-1.8924358,LiVFeNiO4,5.75,0.4330127018922193
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InvDesFlow-AL-DPO,Mg2GePd8_relaxed.cif,-0.0011706986,-6.205743923126468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2GePd8_relaxed.cif,-0.55751336,Mg2GePd8,7.2727272727272725,5.241285565599846
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InvDesFlow-AL-DPO,LiErCdRh_relaxed.cif,-0.0013733357,-6.001047653514283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErCdRh_relaxed.cif,-0.52744484,LiErCdRh,8.0,0.0
InvDesFlow-AL-DPO,MgSnPt2_relaxed.cif,-0.00016524643,-1.0567181552979413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSnPt2_relaxed.cif,-0.6485947,MgSnPt2,7.5,0.8660254037844386
InvDesFlow-AL-DPO,LuScPtRh_relaxed.cif,-0.00055643544,-6.439338769282406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuScPtRh_relaxed.cif,-1.1572106,LuScPtRh,8.0,0.0
InvDesFlow-AL-DPO,Na2Fe(CO3)2_relaxed.cif,0.9989499,-1.3534524649224635,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Fe(CO3)2_relaxed.cif,-1.9787045,Na2Fe(CO3)2,2.1818181818181817,1.526623238522424
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InvDesFlow-AL-DPO,LiZr2Ga4PdRh2_relaxed.cif,-8.949265e-05,-0.3291668992617307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZr2Ga4PdRh2_relaxed.cif,-0.6824186,LiZr2Ga4PdRh2,6.6,3.3226495451672298
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InvDesFlow-AL-DPO,MgSiRh4_relaxed.cif,-0.0006693043,-0.081858385632971,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSiRh4_relaxed.cif,-0.55859494,MgSiRh4,7.333333333333333,3.0368111930481
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InvDesFlow-AL-DPO,Mg6In3Ag_relaxed.cif,-0.00010874495,-9.689638956738088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6In3Ag_relaxed.cif,-0.0910442,Mg6In3Ag,11.85,0.47696960070847283
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InvDesFlow-AL-DPO,MgTlIrSe7_relaxed.cif,1.0001609,-0.1025838856440212,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlIrSe7_relaxed.cif,-0.68975866,MgTlIrSe7,2.7,1.2688577540449522
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InvDesFlow-AL-DPO,MoRh2_relaxed.cif,-0.0023440123,-7.465515169478819e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoRh2_relaxed.cif,-0.28265926,MoRh2,12.0,0.0
InvDesFlow-AL-DPO,MgHg3Pb_relaxed.cif,-0.0015084445,-0.2595679678773083,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgHg3Pb_relaxed.cif,-0.12351245,MgHg3Pb,5.6,2.416609194718914
InvDesFlow-AL-DPO,MgInRh2_relaxed.cif,-0.00014802068,3.0786144460420284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgInRh2_relaxed.cif,-0.53553224,MgInRh2,8.0,0.0
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InvDesFlow-AL-DPO,LiTaMn3ZnMoO13_relaxed.cif,0.99810195,-0.1359247559920391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTaMn3ZnMoO13_relaxed.cif,-2.050531,LiTaMn3ZnMoO13,2.75,1.0897247358851685
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InvDesFlow-AL-DPO,LiTmCo4_relaxed.cif,-0.0014355443,-1.0645101807828021e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmCo4_relaxed.cif,-0.12653834,LiTmCo4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Mn2FeCl8_relaxed.cif,1.0038493,-0.1783885631729347,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2FeCl8_relaxed.cif,-1.28758,Mn2FeCl8,2.5454545454545454,1.4373989364401725
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InvDesFlow-AL-DPO,MgCd13Sn2_relaxed.cif,-0.0018060394,-5.5105525335847764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd13Sn2_relaxed.cif,-0.025164455,MgCd13Sn2,7.1875,1.2854352375751958
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InvDesFlow-AL-DPO,LiHo(ScHg2)2_relaxed.cif,-0.0019168556,-6.667274144723594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(ScHg2)2_relaxed.cif,-0.41477028,LiHo(ScHg2)2,7.75,0.4330127018922193
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InvDesFlow-AL-DPO,MnAlFe8_relaxed.cif,-0.0009954013,-0.0276554649827363,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAlFe8_relaxed.cif,-0.09749943,MnAlFe8,8.0,0.0
InvDesFlow-AL-DPO,LiY3S4_relaxed.cif,0.99768317,-1.2064109347491014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY3S4_relaxed.cif,-2.2230635,LiY3S4,6.0,0.0
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InvDesFlow-AL-DPO,Mg3Rh_relaxed.cif,0.00095497444,-1.897039459257563e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Rh_relaxed.cif,-0.301449,Mg3Rh,8.5,1.6583123951777
InvDesFlow-AL-DPO,Na2GeBr5_relaxed.cif,0.9989065,-0.1701729341623404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2GeBr5_relaxed.cif,-1.4057983,Na2GeBr5,2.1875,1.1301963325015703
InvDesFlow-AL-DPO,MgH3(CO4)2_relaxed.cif,0.99831593,-0.2239579769647898,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgH3(CO4)2_relaxed.cif,-1.6513124,MgH3(CO4)2,1.7142857142857142,1.2777531299998799
InvDesFlow-AL-DPO,Mg2CdInGa2_relaxed.cif,-0.00074445456,-0.0533326078912043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2CdInGa2_relaxed.cif,-0.10911855,Mg2CdInGa2,12.0,0.0
InvDesFlow-AL-DPO,MgAu7_relaxed.cif,0.0020183548,-8.089935861423076e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAu7_relaxed.cif,-0.16570266,MgAu7,12.0,0.0
InvDesFlow-AL-DPO,LiY2HoCd_relaxed.cif,-0.0028297268,-0.0096063675504411,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2HoCd_relaxed.cif,-0.11834386,LiY2HoCd,5.9,1.3
InvDesFlow-AL-DPO,MgIn3Rh_relaxed.cif,-0.0006037727,-0.0164406972817906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn3Rh_relaxed.cif,-0.27627975,MgIn3Rh,3.5,2.4596747752497685
InvDesFlow-AL-DPO,MnCuIrO6_relaxed.cif,-0.0040627755,7.525150232595675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCuIrO6_relaxed.cif,-1.2425336,MnCuIrO6,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LiMn6H(OF5)2_relaxed.cif,1.0002177,-0.5747668435302724,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn6H(OF5)2_relaxed.cif,-2.6684768,LiMn6H(OF5)2,3.4,1.3190905958272918
InvDesFlow-AL-DPO,LiHf2MnCu4_relaxed.cif,-0.0005361736,-0.5842821530659686,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHf2MnCu4_relaxed.cif,-0.08233545,LiHf2MnCu4,8.0,0.0
InvDesFlow-AL-DPO,MnFeCoPt_relaxed.cif,-0.0020095408,-3.5553548320913206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFeCoPt_relaxed.cif,-0.021026984,MnFeCoPt,8.0,0.0
InvDesFlow-AL-DPO,Mg(CuO2)3_relaxed.cif,0.00022745878,-0.022852621620519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(CuO2)3_relaxed.cif,-1.1929783,Mg(CuO2)3,3.35,1.5580436450882884
InvDesFlow-AL-DPO,LiNiH3_relaxed.cif,-0.0014911965,-3.300229990670791e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNiH3_relaxed.cif,-0.25535092,LiNiH3,3.2,2.039607805437114
InvDesFlow-AL-DPO,MnFe2RhN_relaxed.cif,-0.0017269813,-3.12550986270496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe2RhN_relaxed.cif,-0.10264707,MnFe2RhN,4.4,3.8781438859330635
InvDesFlow-AL-DPO,LiScTlHg_relaxed.cif,-0.0013813302,-8.920934734577354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScTlHg_relaxed.cif,-0.3578947,LiScTlHg,8.0,0.0
InvDesFlow-AL-DPO,MgScTlSn_relaxed.cif,-0.0009638518,-0.5149762952290972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScTlSn_relaxed.cif,-0.28964522,MgScTlSn,11.25,0.4330127018922193
InvDesFlow-AL-DPO,LiYb3(H3Pt)2_relaxed.cif,0.0004530847,-3.7008177459427473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYb3(H3Pt)2_relaxed.cif,-0.7793155,LiYb3(H3Pt)2,4.0,2.6457513110645907
InvDesFlow-AL-DPO,LiZn3InCoAu2_relaxed.cif,-0.0006078407,-8.04706730450952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn3InCoAu2_relaxed.cif,-0.21964803,LiZn3InCoAu2,8.75,2.5860201081971503
InvDesFlow-AL-DPO,Mg2BPd6_relaxed.cif,-0.0016590506,-1.8581559580635373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2BPd6_relaxed.cif,-0.5527816,Mg2BPd6,5.333333333333333,4.944132324730441
InvDesFlow-AL-DPO,Mg(CdAu4)2_relaxed.cif,-0.00024179369,-4.403939437991741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(CdAu4)2_relaxed.cif,-0.20189592,Mg(CdAu4)2,12.0,0.0
InvDesFlow-AL-DPO,Mg(AgHg2)2_relaxed.cif,0.00049450994,-0.4987548022023653,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(AgHg2)2_relaxed.cif,-0.0360768,Mg(AgHg2)2,7.142857142857143,0.8329931278350429
InvDesFlow-AL-DPO,Mg2TlCd4NiHg_relaxed.cif,-0.00062723085,-0.5510711803773786,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2TlCd4NiHg_relaxed.cif,-0.106845915,Mg2TlCd4NiHg,5.833333333333333,2.8528737947706153
InvDesFlow-AL-DPO,MnAl2Cr3_relaxed.cif,-3.6247075e-05,-0.0630208369552267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAl2Cr3_relaxed.cif,-0.05047667,MnAl2Cr3,4.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,MnTlTe2_relaxed.cif,0.0010632277,-8.526623139655407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTlTe2_relaxed.cif,-0.24949078,MnTlTe2,4.5,1.5
InvDesFlow-AL-DPO,LiH10N4O5_relaxed.cif,0.9999931,-1.1568477054351332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH10N4O5_relaxed.cif,-0.9148134,LiH10N4O5,1.5,0.9746794344808963
InvDesFlow-AL-DPO,MgZnGa_relaxed.cif,-0.00054851174,-0.0441093366920728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnGa_relaxed.cif,-0.16617307,MgZnGa,4.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,LiY(BO3)2_relaxed.cif,1.0015433,-3.484017213992704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY(BO3)2_relaxed.cif,-2.799817,LiY(BO3)2,2.2,1.5999999999999999
InvDesFlow-AL-DPO,Na2FeSn8_relaxed.cif,0.00028812885,-0.0406663184174125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2FeSn8_relaxed.cif,-0.056695193,Na2FeSn8,3.8181818181818183,4.130115160582017
InvDesFlow-AL-DPO,Mg5In2Hg3_relaxed.cif,-0.0009647757,-0.0273355031918163,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5In2Hg3_relaxed.cif,-0.15943816,Mg5In2Hg3,8.2,1.469693845669907
InvDesFlow-AL-DPO,LuSiIr_relaxed.cif,0.00038019568,-2.2783055862091883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuSiIr_relaxed.cif,-1.0516689,LuSiIr,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,MgTaRu_relaxed.cif,0.0008283928,-9.043577243713205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTaRu_relaxed.cif,-0.22747074,MgTaRu,5.333333333333333,1.247219128924647
InvDesFlow-AL-DPO,LiEuCdAs_relaxed.cif,-0.0033007488,-0.0474477026003341,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuCdAs_relaxed.cif,-0.74777794,LiEuCdAs,3.0,0.0
InvDesFlow-AL-DPO,LiTi(CuP)2_relaxed.cif,-0.0008291304,-1.1409112456857266e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTi(CuP)2_relaxed.cif,-0.5785151,LiTi(CuP)2,5.166666666666667,2.3392781412697
InvDesFlow-AL-DPO,LiFe2Ag2F11_relaxed.cif,0.99400103,-0.0856621460863697,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFe2Ag2F11_relaxed.cif,-2.2332973,LiFe2Ag2F11,2.875,1.653594569415369
InvDesFlow-AL-DPO,LiZn6Rh_relaxed.cif,-0.001111079,-6.262718867058901e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn6Rh_relaxed.cif,-0.28172305,LiZn6Rh,9.0,0.5
InvDesFlow-AL-DPO,MnSiPd9_relaxed.cif,-9.594858e-05,-8.294524563918057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnSiPd9_relaxed.cif,-0.29768598,MnSiPd9,5.818181818181818,4.260136186858175
InvDesFlow-AL-DPO,Mg3PtO6_relaxed.cif,1.0069723,-0.0576542294150978,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3PtO6_relaxed.cif,-2.1331208,Mg3PtO6,4.3,1.268857754044952
InvDesFlow-AL-DPO,Na2BeH7RhO_relaxed.cif,0.9995086,-0.1816681537276702,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2BeH7RhO_relaxed.cif,-0.60555196,Na2BeH7RhO,2.4166666666666665,1.1873172373979173
InvDesFlow-AL-DPO,LiHoInPt_relaxed.cif,-0.0023251474,-1.9746403591886503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoInPt_relaxed.cif,-0.7727604,LiHoInPt,12.0,0.0
InvDesFlow-AL-DPO,LiNbGa3_relaxed.cif,-0.0013951585,-1.216492484106536,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNbGa3_relaxed.cif,-0.34587148,LiNbGa3,8.0,1.8973665961010275
InvDesFlow-AL-DPO,LiTbPrRh_relaxed.cif,-0.0012585893,-3.377403629099652e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbPrRh_relaxed.cif,-0.38021076,LiTbPrRh,8.0,0.0
InvDesFlow-AL-DPO,MnHgBr4_relaxed.cif,0.99785304,-0.1319568535101758,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnHgBr4_relaxed.cif,-0.96444464,MnHgBr4,2.0,1.0
InvDesFlow-AL-DPO,Mg2ZrSn3_relaxed.cif,-0.00038651377,-1.1021161507443085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2ZrSn3_relaxed.cif,-0.2758386,Mg2ZrSn3,9.166666666666666,1.4624940645653537
InvDesFlow-AL-DPO,Na2CePr3(NdTe4)2_relaxed.cif,0.9938239,-6.64719998453784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CePr3(NdTe4)2_relaxed.cif,-1.5947801,Na2CePr3(NdTe4)2,6.0,0.0
InvDesFlow-AL-DPO,Lu2HgP_relaxed.cif,-0.0021922514,2.4721000687092907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2HgP_relaxed.cif,-1.0152395,Lu2HgP,4.5,1.5
InvDesFlow-AL-DPO,LiInHg5BiPd_relaxed.cif,-0.00177221,-0.556335619880587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInHg5BiPd_relaxed.cif,-0.16523044,LiInHg5BiPd,4.222222222222222,1.9309052441091963
InvDesFlow-AL-DPO,MgMnZn2F8_relaxed.cif,1.002047,-0.041072594854391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMnZn2F8_relaxed.cif,-2.9937325,MgMnZn2F8,3.5,1.5545631755148024
InvDesFlow-AL-DPO,LiSm2Hg_relaxed.cif,-0.0014957562,-1.2277684763670616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm2Hg_relaxed.cif,-0.19827521,LiSm2Hg,8.0,0.0
InvDesFlow-AL-DPO,Na2CdHg5Pb2_relaxed.cif,-0.0031231418,-0.0201083660535219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CdHg5Pb2_relaxed.cif,-0.17910632,Na2CdHg5Pb2,8.0,1.3416407864998738
InvDesFlow-AL-DPO,Mn2Al(AsO5)2_relaxed.cif,-0.00067735463,-0.3448931149702368,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Al(AsO5)2_relaxed.cif,-1.8523115,Mn2Al(AsO5)2,2.3333333333333335,1.0110500592068734
InvDesFlow-AL-DPO,LiVCl6_relaxed.cif,0.9979204,-0.121686072065388,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVCl6_relaxed.cif,-1.627633,LiVCl6,2.75,1.920286436967152
InvDesFlow-AL-DPO,LiTb(Pb2Se3)2_relaxed.cif,0.9976351,-0.6881792942949607,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(Pb2Se3)2_relaxed.cif,-1.051264,LiTb(Pb2Se3)2,6.0,0.0
InvDesFlow-AL-DPO,MnVCrHRh_relaxed.cif,-0.0035301596,-0.9583916626097616,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnVCrHRh_relaxed.cif,-0.11016412,MnVCrHRh,4.8,3.919183588453085
InvDesFlow-AL-DPO,MgCd(PtPb)2_relaxed.cif,-0.0003072098,-2.8702123719765444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd(PtPb)2_relaxed.cif,-0.3568758,MgCd(PtPb)2,6.0,1.632993161855452
InvDesFlow-AL-DPO,LiLuFeGe_relaxed.cif,-0.0015076026,-1.0155561241983435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLuFeGe_relaxed.cif,-0.1644196,LiLuFeGe,12.0,0.0
InvDesFlow-AL-DPO,Mo2HO2F5_relaxed.cif,0.9993613,-0.6348865895085742,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo2HO2F5_relaxed.cif,-2.3320467,Mo2HO2F5,1.7,1.004987562112089
InvDesFlow-AL-DPO,LiGaMoOF6_relaxed.cif,1.0019679,-0.2724553396098681,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaMoOF6_relaxed.cif,-2.7878964,LiGaMoOF6,2.5,1.396424004376894
InvDesFlow-AL-DPO,MgTlHg14_relaxed.cif,-0.001462061,-0.2263009280971189,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlHg14_relaxed.cif,-0.06813089,MgTlHg14,7.0,2.0
InvDesFlow-AL-DPO,Mg2ZnRu_relaxed.cif,0.00012429059,-1.655586365770653,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2ZnRu_relaxed.cif,-0.064804785,Mg2ZnRu,8.0,0.0
InvDesFlow-AL-DPO,LiSnF_relaxed.cif,0.97884166,-0.4835670398462131,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSnF_relaxed.cif,-2.0489385,LiSnF,4.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,MoOs7_relaxed.cif,-0.0024773106,-5.340939930142631e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoOs7_relaxed.cif,-0.022099301,MoOs7,12.0,0.0
InvDesFlow-AL-DPO,LiNdHoIn_relaxed.cif,-0.001152575,-6.424316146192909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdHoIn_relaxed.cif,-0.23825493,LiNdHoIn,8.0,0.0
InvDesFlow-AL-DPO,Na2CdSnBr6_relaxed.cif,0.9988675,-0.4101835782077483,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CdSnBr6_relaxed.cif,-1.4425528,Na2CdSnBr6,3.1,1.445683229480096
InvDesFlow-AL-DPO,LiMoH(OF)3_relaxed.cif,1.000169,-0.4817525716378622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMoH(OF)3_relaxed.cif,-2.1076264,LiMoH(OF)3,1.7777777777777777,1.0304020550550783
InvDesFlow-AL-DPO,LiEr2Pb_relaxed.cif,7.9307705e-05,-0.6542256399021599,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEr2Pb_relaxed.cif,-0.33158106,LiEr2Pb,12.0,0.0
InvDesFlow-AL-DPO,LiFe3_relaxed.cif,-0.0025129542,-1.4171180129192605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFe3_relaxed.cif,0.020123735,LiFe3,8.0,0.0
InvDesFlow-AL-DPO,LiMgSn_relaxed.cif,0.00087001175,-0.0326572039218416,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgSn_relaxed.cif,-0.25713223,LiMgSn,9.5,2.101586702153082
InvDesFlow-AL-DPO,LiInSn_relaxed.cif,0.0012601763,-0.0217611962549305,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInSn_relaxed.cif,-0.22642241,LiInSn,12.0,0.0
InvDesFlow-AL-DPO,MgZnAu_relaxed.cif,-0.0017919503,-5.6557323073187844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnAu_relaxed.cif,-0.40071547,MgZnAu,10.0,0.0
InvDesFlow-AL-DPO,Mg6CoCu_relaxed.cif,3.568828e-06,-9.120780638989886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6CoCu_relaxed.cif,-0.011834204,Mg6CoCu,11.25,0.9682458365518543
InvDesFlow-AL-DPO,MnFeCoRuN_relaxed.cif,-0.0023100637,-1.196733848225769,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFeCoRuN_relaxed.cif,-0.13814521,MnFeCoRuN,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiLa2Mg(Ni2H5)2_relaxed.cif,0.0014633127,-0.0458201400282456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2Mg(Ni2H5)2_relaxed.cif,-0.49583155,LiLa2Mg(Ni2H5)2,2.6666666666666665,1.3333333333333333
InvDesFlow-AL-DPO,LiZrScRu_relaxed.cif,-0.0006233193,-1.0667474428189546e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrScRu_relaxed.cif,-0.37144065,LiZrScRu,8.0,0.0
InvDesFlow-AL-DPO,LiTbCuNiP2_relaxed.cif,-0.00043070316,-1.195443919771921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbCuNiP2_relaxed.cif,-0.8572253,LiTbCuNiP2,6.666666666666667,2.6874192494328497
InvDesFlow-AL-DPO,Mg7In2_relaxed.cif,1.1399388e-06,-9.302837162170425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg7In2_relaxed.cif,-0.050972432,Mg7In2,10.666666666666666,2.0548046676563256
InvDesFlow-AL-DPO,LiHoSi2Ir_relaxed.cif,0.00027911365,-0.2774230346158414,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoSi2Ir_relaxed.cif,-0.82997954,LiHoSi2Ir,6.8,4.621688003316537
InvDesFlow-AL-DPO,LuNiRh2_relaxed.cif,-0.0017404258,-1.9173013077302424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuNiRh2_relaxed.cif,-0.60526025,LuNiRh2,12.0,0.0
InvDesFlow-AL-DPO,LiTl5(PdPb)2_relaxed.cif,-0.0005755685,-0.4772208653951309,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl5(PdPb)2_relaxed.cif,-0.14503552,LiTl5(PdPb)2,5.2,2.821347195933177
InvDesFlow-AL-DPO,LiMgGeRh_relaxed.cif,0.0002978891,-1.491591720306121e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgGeRh_relaxed.cif,-0.5257326,LiMgGeRh,8.0,0.0
InvDesFlow-AL-DPO,LiScSnPt_relaxed.cif,-0.001025334,-1.0835033260052264e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScSnPt_relaxed.cif,-0.848593,LiScSnPt,8.0,0.0
InvDesFlow-AL-DPO,MgZn2Cd_relaxed.cif,-0.00064951926,-7.227523097868887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn2Cd_relaxed.cif,-0.09800126,MgZn2Cd,5.25,2.8613807855648994
InvDesFlow-AL-DPO,Mg2CdPt_relaxed.cif,-0.0005928427,-1.5353658863043516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2CdPt_relaxed.cif,-0.5137826,Mg2CdPt,3.0,1.224744871391589
InvDesFlow-AL-DPO,MgPb9_relaxed.cif,-0.0018681884,-2.7466676084418844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgPb9_relaxed.cif,-0.0098876655,MgPb9,12.0,0.0
InvDesFlow-AL-DPO,LiPr(ErHg2)2_relaxed.cif,-0.0026777424,-2.309272302786484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(ErHg2)2_relaxed.cif,-0.4604271,LiPr(ErHg2)2,7.5,0.5
InvDesFlow-AL-DPO,Mg2Zn2GaSn_relaxed.cif,-0.001772441,-0.9977191532045186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Zn2GaSn_relaxed.cif,-0.13013563,Mg2Zn2GaSn,7.333333333333333,0.7453559924999298
InvDesFlow-AL-DPO,LiNdSc3Pb3S8_relaxed.cif,0.9997394,-0.9469398172459944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdSc3Pb3S8_relaxed.cif,-1.7175453,LiNdSc3Pb3S8,3.8125,1.911110606427582
InvDesFlow-AL-DPO,LiLa3Sn8_relaxed.cif,0.00086564943,-0.4259716203255525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa3Sn8_relaxed.cif,-0.556057,LiLa3Sn8,9.0,3.3166247903554
InvDesFlow-AL-DPO,LiPt3_relaxed.cif,-0.0023613758,-1.7677928251382177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPt3_relaxed.cif,-0.389521,LiPt3,12.0,0.0
InvDesFlow-AL-DPO,LiTe(HO)9_relaxed.cif,0.9993291,-1.0716265005279757,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTe(HO)9_relaxed.cif,-1.3469685,LiTe(HO)9,1.6,1.2806248474865698
InvDesFlow-AL-DPO,MgTiP2AuO11_relaxed.cif,0.9989115,-0.1485599245774226,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTiP2AuO11_relaxed.cif,-2.1858773,MgTiP2AuO11,2.625,1.5761900266148114
InvDesFlow-AL-DPO,MgSc3Mn4O8_relaxed.cif,0.9994457,-1.5965844813753906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc3Mn4O8_relaxed.cif,-2.7358632,MgSc3Mn4O8,6.0,0.0
InvDesFlow-AL-DPO,Na2CeSnS4_relaxed.cif,1.0001664,-3.327953475752896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CeSnS4_relaxed.cif,-1.5420946,Na2CeSnS4,5.75,0.4330127018922193
InvDesFlow-AL-DPO,MgTl2CuCl6_relaxed.cif,0.00087086856,-1.631918505837138,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl2CuCl6_relaxed.cif,-1.4874568,MgTl2CuCl6,4.0,4.312771730569565
InvDesFlow-AL-DPO,LiNi3H_relaxed.cif,-0.0008593872,-3.0441042034961205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNi3H_relaxed.cif,-0.113257304,LiNi3H,2.2,1.469693845669907
InvDesFlow-AL-DPO,Na(InSn2)2_relaxed.cif,0.00070944056,-0.3668183621598349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(InSn2)2_relaxed.cif,-0.068811186,Na(InSn2)2,7.428571428571429,0.7284313590846835
InvDesFlow-AL-DPO,LiZn2GeN4_relaxed.cif,0.999048,-0.0618356121005056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2GeN4_relaxed.cif,-0.13475914,LiZn2GeN4,3.5,0.5
InvDesFlow-AL-DPO,Mg3Be7Cu_relaxed.cif,-0.0010223277,-0.1144422450094761,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Be7Cu_relaxed.cif,0.030718863,Mg3Be7Cu,8.181818181818182,4.108044919161819
InvDesFlow-AL-DPO,Na2Cd3Au5_relaxed.cif,-0.001694411,-0.4888470068767127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cd3Au5_relaxed.cif,-0.26070613,Na2Cd3Au5,6.5,1.118033988749895
InvDesFlow-AL-DPO,MgZnNiIr_relaxed.cif,-0.0006768778,-1.1565804294312704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnNiIr_relaxed.cif,-0.2964975,MgZnNiIr,8.0,0.0
InvDesFlow-AL-DPO,LiSc5Ni4_relaxed.cif,-0.0005896501,-1.099295103956734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc5Ni4_relaxed.cif,-0.39477134,LiSc5Ni4,7.6,2.154065922853802
InvDesFlow-AL-DPO,Na(Tl4Hg)2_relaxed.cif,-3.9495528e-05,-0.0064006691380071,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(Tl4Hg)2_relaxed.cif,-0.041357547,Na(Tl4Hg)2,6.545454545454546,1.3726971700492272
InvDesFlow-AL-DPO,Na2Cd5Pb2_relaxed.cif,-0.0018934831,-0.3319243471205242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cd5Pb2_relaxed.cif,-0.104696296,Na2Cd5Pb2,6.833333333333333,1.1666666666666667
InvDesFlow-AL-DPO,LuCuRh_relaxed.cif,-0.0003177151,-1.4639900486492643,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCuRh_relaxed.cif,-0.6402569,LuCuRh,6.0,4.242640687119285
InvDesFlow-AL-DPO,LiLaCe3Zn3SnO2F_relaxed.cif,0.00022895634,-2.252819133126374,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaCe3Zn3SnO2F_relaxed.cif,-1.6314142,LiLaCe3Zn3SnO2F,4.25,2.203217344400381
InvDesFlow-AL-DPO,LiMn2PtO6_relaxed.cif,0.9993762,-0.1946078411750937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn2PtO6_relaxed.cif,-1.653032,LiMn2PtO6,4.0,1.1832159566199232
InvDesFlow-AL-DPO,MgAg2H6Pb_relaxed.cif,0.9989259,-0.1264150359057817,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAg2H6Pb_relaxed.cif,0.011167511,MgAg2H6Pb,2.7,1.4177446878757827
InvDesFlow-AL-DPO,LiHf3H8_relaxed.cif,-0.0025666319,-3.8647074500801706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHf3H8_relaxed.cif,-0.5891039,LiHf3H8,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,LuAl(CoNi)2_relaxed.cif,-0.0011512078,-5.8557625390024735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuAl(CoNi)2_relaxed.cif,-0.47738165,LuAl(CoNi)2,7.0,1.0
InvDesFlow-AL-DPO,MgGa4Pd2Rh_relaxed.cif,0.00053624436,-0.4160245776758374,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGa4Pd2Rh_relaxed.cif,-0.5597123,MgGa4Pd2Rh,6.0,1.224744871391589
InvDesFlow-AL-DPO,MgCrRuRh_relaxed.cif,0.00086646155,-1.071913564664075e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCrRuRh_relaxed.cif,-0.1608311,MgCrRuRh,8.0,0.0
InvDesFlow-AL-DPO,Na2(Sr2Au)3_relaxed.cif,0.00014989078,-3.2324012797009626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2(Sr2Au)3_relaxed.cif,-0.4386585,Na2(Sr2Au)3,3.5454545454545454,1.827250112931071
InvDesFlow-AL-DPO,MgZr2Zn_relaxed.cif,0.00024339184,-1.0668050809643185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZr2Zn_relaxed.cif,-0.124504834,MgZr2Zn,12.0,0.0
InvDesFlow-AL-DPO,LiSm3(ScSe3)2_relaxed.cif,0.9956324,-1.4327879948684164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm3(ScSe3)2_relaxed.cif,-1.939117,LiSm3(ScSe3)2,6.0,0.0
InvDesFlow-AL-DPO,LiLaCd_relaxed.cif,-0.001353614,-0.3685745324322271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaCd_relaxed.cif,-0.23959297,LiLaCd,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,LiTb2HgN_relaxed.cif,-0.0032974891,-9.168311626938428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb2HgN_relaxed.cif,-0.91631484,LiTb2HgN,4.0,4.0
InvDesFlow-AL-DPO,LiHoHfSe4_relaxed.cif,1.0000758,-9.059698077741026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoHfSe4_relaxed.cif,-1.7846195,LiHoHfSe4,5.142857142857143,0.832993127835043
InvDesFlow-AL-DPO,MgInAgPd_relaxed.cif,-0.0012788698,-0.7598895127261239,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgInAgPd_relaxed.cif,-0.37492692,MgInAgPd,8.0,2.0
InvDesFlow-AL-DPO,Na2AsIr2_relaxed.cif,-0.0016914047,-0.0137529840323614,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AsIr2_relaxed.cif,-0.24943654,Na2AsIr2,4.4,2.244994432064365
InvDesFlow-AL-DPO,LuTaRu_relaxed.cif,-0.00057813525,-6.17719403571333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuTaRu_relaxed.cif,-0.45757303,LuTaRu,3.0,1.4142135623730951
InvDesFlow-AL-DPO,LiMn2H3F12_relaxed.cif,1.0006748,-0.6440430507909867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn2H3F12_relaxed.cif,-2.3311608,LiMn2H3F12,1.9444444444444444,1.2680791345014808
InvDesFlow-AL-DPO,Mn2CdC_relaxed.cif,-0.0033609495,-1.1999943436809058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2CdC_relaxed.cif,-0.0080990195,Mn2CdC,6.0,3.6742346141747673
InvDesFlow-AL-DPO,LiScAlAg5_relaxed.cif,-0.0009332299,-9.026067492419648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScAlAg5_relaxed.cif,-0.24891315,LiScAlAg5,12.0,0.0
InvDesFlow-AL-DPO,LuCuNi4_relaxed.cif,-0.00031644106,-9.253184719693769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCuNi4_relaxed.cif,-0.34195605,LuCuNi4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,MgZn4Ag3_relaxed.cif,-0.00037834048,-0.0555423893994607,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn4Ag3_relaxed.cif,-0.10293116,MgZn4Ag3,12.0,0.0
InvDesFlow-AL-DPO,MgIn3Sn5Pb2_relaxed.cif,-0.00089033693,-0.0827838106224017,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn3Sn5Pb2_relaxed.cif,-0.03009367,MgIn3Sn5Pb2,6.090909090909091,2.108620637226037
InvDesFlow-AL-DPO,LiTb7S8_relaxed.cif,0.9952295,-1.6561368816146e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb7S8_relaxed.cif,-2.2291198,LiTb7S8,6.0,0.0
InvDesFlow-AL-DPO,LiGaIBr7_relaxed.cif,0.99865294,-0.1292945425695621,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaIBr7_relaxed.cif,-1.0762792,LiGaIBr7,2.2,1.32664991614216
InvDesFlow-AL-DPO,Mn2AgP2_relaxed.cif,-0.00055044144,-1.599624556282368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2AgP2_relaxed.cif,-0.25146776,Mn2AgP2,4.0,0.0
InvDesFlow-AL-DPO,MgF2_relaxed.cif,1.0012527,-2.761095119828165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgF2_relaxed.cif,-3.8220694,MgF2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,MgIn(SnO3)2_relaxed.cif,0.9963659,-5.647561977564751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn(SnO3)2_relaxed.cif,-2.1550908,MgIn(SnO3)2,4.5,1.284523257866513
InvDesFlow-AL-DPO,LiVGaIr_relaxed.cif,-0.001695659,-1.5125208165775582e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVGaIr_relaxed.cif,-0.35309696,LiVGaIr,8.0,0.0
InvDesFlow-AL-DPO,MgH2PbS4_relaxed.cif,1.0008856,-4.404809663329126,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgH2PbS4_relaxed.cif,-0.84657943,MgH2PbS4,2.5,2.0
InvDesFlow-AL-DPO,MgFe4(CoSi)2_relaxed.cif,0.00017571822,-0.0842639353324201,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgFe4(CoSi)2_relaxed.cif,-0.25022033,MgFe4(CoSi)2,7.555555555555555,2.454524670486058
InvDesFlow-AL-DPO,Mn(Co2B)2_relaxed.cif,-0.0016616359,-1.913615526341159,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(Co2B)2_relaxed.cif,-0.12832464,Mn(Co2B)2,3.2857142857142856,2.343031352408104
InvDesFlow-AL-DPO,Na2CaNiH6_relaxed.cif,0.9963082,-1.762427270886489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CaNiH6_relaxed.cif,-0.3871928,Na2CaNiH6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Na11Tl2Sn3_relaxed.cif,0.0016662255,-0.0020976620529605,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na11Tl2Sn3_relaxed.cif,-0.12735906,Na11Tl2Sn3,9.25,3.072051431861127
InvDesFlow-AL-DPO,LiErAgHg_relaxed.cif,-0.00061146915,-1.0827585487154309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErAgHg_relaxed.cif,-0.3583257,LiErAgHg,8.0,0.0
InvDesFlow-AL-DPO,LuTl2Cd_relaxed.cif,0.0005832575,-5.9062037407223224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuTl2Cd_relaxed.cif,-0.19113104,LuTl2Cd,12.0,0.0
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InvDesFlow-AL-DPO,MgInCu4_relaxed.cif,-0.00045481324,-1.2325062715163546e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgInCu4_relaxed.cif,-0.0908628,MgInCu4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,LuScCuIr_relaxed.cif,-0.0003554672,-5.350042609383211e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuScCuIr_relaxed.cif,-0.69494975,LuScCuIr,8.0,0.0
InvDesFlow-AL-DPO,LuBC_relaxed.cif,0.00038279966,-8.613939495227552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuBC_relaxed.cif,-0.3612908,LuBC,6.0,4.242640687119285
InvDesFlow-AL-DPO,Na16CdPt3_relaxed.cif,-0.0036584064,-6.723551391651093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na16CdPt3_relaxed.cif,-0.16116144,Na16CdPt3,3.3,2.3473389188611002
InvDesFlow-AL-DPO,MgIn6_relaxed.cif,-0.0011653826,-3.848570623571208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn6_relaxed.cif,0.0015737116,MgIn6,12.0,0.0
InvDesFlow-AL-DPO,LuFe4Rh_relaxed.cif,-0.00019589067,-4.0401482462181424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuFe4Rh_relaxed.cif,-0.2403266,LuFe4Rh,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,MgCuAgPt_relaxed.cif,-0.0010418184,-9.89405950108492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCuAgPt_relaxed.cif,-0.38229197,MgCuAgPt,12.0,0.0
InvDesFlow-AL-DPO,Mg2FeIr2Ru_relaxed.cif,1.9393861e-05,-9.628356105498252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2FeIr2Ru_relaxed.cif,-0.21717472,Mg2FeIr2Ru,8.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,MgGa(SnAu3)2_relaxed.cif,0.0017631315,-0.0366339159938677,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGa(SnAu3)2_relaxed.cif,-0.20831661,MgGa(SnAu3)2,5.9,1.7578395831246945
InvDesFlow-AL-DPO,LiTlHSe2_relaxed.cif,-0.002307769,-2.532967408438268e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlHSe2_relaxed.cif,-0.6714219,LiTlHSe2,3.2,1.8330302779823362
InvDesFlow-AL-DPO,Lu2InNi2_relaxed.cif,-0.0010907724,-7.389298302689351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2InNi2_relaxed.cif,-0.5480584,Lu2InNi2,3.6,2.244994432064365
InvDesFlow-AL-DPO,Mg2In2HgAu_relaxed.cif,-0.00020711496,-8.493610274505346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2In2HgAu_relaxed.cif,-0.24503274,Mg2In2HgAu,8.666666666666666,3.5901098714230026
InvDesFlow-AL-DPO,Mg6AlSnBPd9_relaxed.cif,-0.0002809167,-0.8513811168818683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6AlSnBPd9_relaxed.cif,-0.6057534,Mg6AlSnBPd9,4.444444444444445,2.671292284482513
InvDesFlow-AL-DPO,LiIn3Br5_relaxed.cif,0.9963312,-2.783634849210719,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn3Br5_relaxed.cif,-1.0639105,LiIn3Br5,3.3333333333333335,1.3333333333333333
InvDesFlow-AL-DPO,Mn2TlBr8_relaxed.cif,0.9974021,-0.0963462745438152,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2TlBr8_relaxed.cif,-1.0617136,Mn2TlBr8,1.9090909090909092,1.504813214295168
InvDesFlow-AL-DPO,LiIn2_relaxed.cif,-0.0028222166,-0.0070553841570723,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn2_relaxed.cif,-0.19415855,LiIn2,11.75,0.4330127018922193
InvDesFlow-AL-DPO,LiLa(MgAu2)2_relaxed.cif,-0.00064264983,6.951502954903917e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(MgAu2)2_relaxed.cif,-0.6868739,LiLa(MgAu2)2,6.5,1.5
InvDesFlow-AL-DPO,MnPt3_relaxed.cif,-0.0012884028,-5.719642817519265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPt3_relaxed.cif,-0.2909884,MnPt3,12.0,0.0
InvDesFlow-AL-DPO,MgZrZnPt_relaxed.cif,0.00013663992,-1.0031582124807773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZrZnPt_relaxed.cif,-0.6620004,MgZrZnPt,8.0,0.0
InvDesFlow-AL-DPO,LiTb2Sm3_relaxed.cif,-0.0009793229,-5.809433661711033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb2Sm3_relaxed.cif,0.05655551,LiTb2Sm3,8.666666666666666,3.5901098714230026
InvDesFlow-AL-DPO,LiTbPrCd_relaxed.cif,-0.0021678545,-9.327323425224577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbPrCd_relaxed.cif,-0.13480082,LiTbPrCd,8.0,0.0
InvDesFlow-AL-DPO,LiHoCu2PPt_relaxed.cif,-0.0013706721,-0.2936205153353033,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoCu2PPt_relaxed.cif,-0.69416213,LiHoCu2PPt,8.166666666666666,3.6704525909242065
InvDesFlow-AL-DPO,LiLa2AgAu2_relaxed.cif,-0.0006984845,-0.0335899622788148,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2AgAu2_relaxed.cif,-0.6248072,LiLa2AgAu2,6.833333333333333,1.863389981249825
InvDesFlow-AL-DPO,Mg4In2Hg5Bi_relaxed.cif,-0.0019442737,-0.1761477684932049,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4In2Hg5Bi_relaxed.cif,-0.1436419,Mg4In2Hg5Bi,8.166666666666666,2.229848026709942
InvDesFlow-AL-DPO,Na10Tl8Cd_relaxed.cif,-0.0016730465,-9.71038269756117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na10Tl8Cd_relaxed.cif,-0.099301636,Na10Tl8Cd,9.0,1.6222142113076254
InvDesFlow-AL-DPO,LiN2O7_relaxed.cif,1.0009338,-0.5211947813987322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiN2O7_relaxed.cif,-0.9652406,LiN2O7,1.75,1.1779218989389746
InvDesFlow-AL-DPO,MgZr2Pb_relaxed.cif,-0.00032903627,-0.0191304640199524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZr2Pb_relaxed.cif,-0.17051,MgZr2Pb,12.0,0.0
InvDesFlow-AL-DPO,Lu2RhPb_relaxed.cif,-0.00096459314,-1.6658416773324876,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2RhPb_relaxed.cif,-0.68207026,Lu2RhPb,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Mg5Cd3In4_relaxed.cif,-0.0007156879,-8.92852714179015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Cd3In4_relaxed.cif,-0.06715685,Mg5Cd3In4,11.5,0.7637626158259734
InvDesFlow-AL-DPO,Mn6Ge2HN_relaxed.cif,0.0003015846,-3.5390048777579137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn6Ge2HN_relaxed.cif,-0.29106802,Mn6Ge2HN,4.8,3.919183588453085
InvDesFlow-AL-DPO,MnZnCu2_relaxed.cif,-0.0020331293,-5.936376037745767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZnCu2_relaxed.cif,0.0076116472,MnZnCu2,12.0,0.0
InvDesFlow-AL-DPO,Mg2SnPPt_relaxed.cif,-0.00014442205,-4.168117944991509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2SnPPt_relaxed.cif,-0.57699233,Mg2SnPPt,4.8,0.9797958971132713
InvDesFlow-AL-DPO,LiHgAs4HO13_relaxed.cif,0.9985266,-0.351203516897408,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHgAs4HO13_relaxed.cif,-1.3830112,LiHgAs4HO13,1.7,0.9539392014169455
InvDesFlow-AL-DPO,LiPrCuP2_relaxed.cif,-0.00079952553,-2.813360355042105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrCuP2_relaxed.cif,-0.9009352,LiPrCuP2,6.8,4.621688003316537
InvDesFlow-AL-DPO,MnCrSi_relaxed.cif,-0.0017075017,-3.3903740667508018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCrSi_relaxed.cif,-0.28404862,MnCrSi,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Mg2In5Sn2Hg3_relaxed.cif,-0.0011856183,-0.0058232324209954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2In5Sn2Hg3_relaxed.cif,-0.075415835,Mg2In5Sn2Hg3,9.75,1.963203164898291
InvDesFlow-AL-DPO,LiHoTmTiTlSbWAuO12_relaxed.cif,0.9999329,-0.1182219360411062,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoTmTiTlSbWAuO12_relaxed.cif,-2.5482328,LiHoTmTiTlSbWAuO12,2.5,1.2041594578792296
InvDesFlow-AL-DPO,Na2CePbCl8_relaxed.cif,1.0018561,-0.0333235846532222,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CePbCl8_relaxed.cif,-2.0989125,Na2CePbCl8,3.1666666666666665,2.1147629234082532
InvDesFlow-AL-DPO,LiEr2Rh_relaxed.cif,-0.0012534894,-6.154478045480179e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEr2Rh_relaxed.cif,-0.52176714,LiEr2Rh,8.0,0.0
InvDesFlow-AL-DPO,MnAu_relaxed.cif,-0.0013510175,-0.2255756544642065,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAu_relaxed.cif,0.027769431,MnAu,8.0,0.0
InvDesFlow-AL-DPO,LiPr(ZnGa)2_relaxed.cif,-0.0023829117,-9.782282103051749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(ZnGa)2_relaxed.cif,-0.46111685,LiPr(ZnGa)2,6.666666666666667,2.6874192494328497
InvDesFlow-AL-DPO,Na(InPb2)3_relaxed.cif,-0.00048092008,-0.4516203981255732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(InPb2)3_relaxed.cif,-0.07012334,Na(InPb2)3,11.6,0.4898979485566356
InvDesFlow-AL-DPO,LiInCuPt_relaxed.cif,-0.0017442182,-0.737993672786387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInCuPt_relaxed.cif,-0.42706355,LiInCuPt,8.0,0.0
InvDesFlow-AL-DPO,Lu3MnSn3Au2_relaxed.cif,0.00026455894,-3.616916913683896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3MnSn3Au2_relaxed.cif,-0.6557912,Lu3MnSn3Au2,8.0,2.943920288775949
InvDesFlow-AL-DPO,MnTePt5_relaxed.cif,-0.00014646724,-8.435095037333598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTePt5_relaxed.cif,-0.3089472,MnTePt5,10.285714285714286,1.2777531299998799
InvDesFlow-AL-DPO,LiNdZrPt2_relaxed.cif,-0.0019126236,-0.416941734984207,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdZrPt2_relaxed.cif,-0.8968948,LiNdZrPt2,6.8,1.469693845669907
InvDesFlow-AL-DPO,LiMgPdAu_relaxed.cif,-0.0014984198,-1.1509133113870045,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgPdAu_relaxed.cif,-0.5696582,LiMgPdAu,8.0,0.0
InvDesFlow-AL-DPO,MnCd(HgS3)2_relaxed.cif,0.9989835,-0.0330415666717619,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCd(HgS3)2_relaxed.cif,-0.61801255,MnCd(HgS3)2,2.9,1.3747727084867523
InvDesFlow-AL-DPO,MgScGa2B_relaxed.cif,-0.00049769133,-8.923456465270397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScGa2B_relaxed.cif,-0.3924194,MgScGa2B,2.2,0.9797958971132712
InvDesFlow-AL-DPO,Mg4SnIr_relaxed.cif,0.0017719939,-0.7318500827842683,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4SnIr_relaxed.cif,-0.31000206,Mg4SnIr,4.333333333333333,3.34995854037363
InvDesFlow-AL-DPO,MgNi3_relaxed.cif,-0.00070250034,-1.5301865988023204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgNi3_relaxed.cif,-0.19514926,MgNi3,12.0,0.0
InvDesFlow-AL-DPO,Mg5Sc2CdGa2_relaxed.cif,-0.00061423704,-0.0320334048755212,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Sc2CdGa2_relaxed.cif,-0.25688022,Mg5Sc2CdGa2,4.9,2.3000000000000003
InvDesFlow-AL-DPO,LiTbIn8Ir_relaxed.cif,-0.00095092505,-0.5324805142635776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbIn8Ir_relaxed.cif,-0.28300348,LiTbIn8Ir,7.090909090909091,3.9417242524870546
InvDesFlow-AL-DPO,Mg3HgPb4_relaxed.cif,-0.0017815195,-0.3538470887117156,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3HgPb4_relaxed.cif,-0.020995587,Mg3HgPb4,10.0,1.4142135623730951
InvDesFlow-AL-DPO,LiH9Pt2_relaxed.cif,0.8112272,-0.7445695034538831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH9Pt2_relaxed.cif,-0.20995808,LiH9Pt2,1.75,0.7216878364870323
InvDesFlow-AL-DPO,LiTm(MnCu4)2_relaxed.cif,-0.0008421801,-9.79334520631033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm(MnCu4)2_relaxed.cif,-0.038473874,LiTm(MnCu4)2,9.166666666666666,4.487637339278753
InvDesFlow-AL-DPO,LiPdF6_relaxed.cif,1.0020074,-1.0204814615956217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPdF6_relaxed.cif,-1.8889065,LiPdF6,3.0,1.7320508075688772
InvDesFlow-AL-DPO,MnNi(HPt3)2_relaxed.cif,-0.0016893074,-0.0083685089415234,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNi(HPt3)2_relaxed.cif,-0.19685383,MnNi(HPt3)2,2.2,1.469693845669907
InvDesFlow-AL-DPO,LiInAgPt_relaxed.cif,-0.0016956739,-0.0479708295683253,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInAgPt_relaxed.cif,-0.45510447,LiInAgPt,12.0,0.0
InvDesFlow-AL-DPO,Lu2RuRh_relaxed.cif,-0.0009085089,-1.018791581057173e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2RuRh_relaxed.cif,-0.75900686,Lu2RuRh,8.0,0.0
InvDesFlow-AL-DPO,MnCd2GaPd4_relaxed.cif,0.0005092956,-1.1060804732612288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCd2GaPd4_relaxed.cif,-0.4468589,MnCd2GaPd4,9.0,1.7320508075688772
InvDesFlow-AL-DPO,LiInHg16_relaxed.cif,-0.0030106641,-0.1524307072275034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInHg16_relaxed.cif,-0.055343747,LiInHg16,5.0,2.581988897471611
InvDesFlow-AL-DPO,Mn2GeP_relaxed.cif,0.00019293651,-1.0915682230305769e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2GeP_relaxed.cif,-0.35304868,Mn2GeP,4.5,1.5
InvDesFlow-AL-DPO,MgScAlAu_relaxed.cif,0.00023790821,-0.3856384568462719,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScAlAu_relaxed.cif,-0.52382904,MgScAlAu,8.0,2.8284271247461903
InvDesFlow-AL-DPO,MgHg19_relaxed.cif,-0.0014166683,-0.0005920269053892,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgHg19_relaxed.cif,0.018348232,MgHg19,6.65,2.5937424698685874
InvDesFlow-AL-DPO,Mg3Pb8_relaxed.cif,-0.0014900751,-7.10907817424158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Pb8_relaxed.cif,0.0047039688,Mg3Pb8,10.363636363636363,1.2264306875665492
InvDesFlow-AL-DPO,MgZr2Sn14Hg_relaxed.cif,-6.051734e-05,-0.5219007388874783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZr2Sn14Hg_relaxed.cif,-0.14598694,MgZr2Sn14Hg,7.277777777777778,1.4834477692020767
InvDesFlow-AL-DPO,MnHgO3_relaxed.cif,1.0008079,-0.1320883995240309,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnHgO3_relaxed.cif,-1.2554173,MnHgO3,2.6,1.3564659966250538
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InvDesFlow-AL-DPO,Lu2AlAu_relaxed.cif,-0.00029378384,-0.9600248544214202,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2AlAu_relaxed.cif,-0.62136275,Lu2AlAu,8.0,0.0
InvDesFlow-AL-DPO,Mg3Tl9In2_relaxed.cif,-0.0006672293,-6.78988085021445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Tl9In2_relaxed.cif,0.022899896,Mg3Tl9In2,10.0,1.3093073414159542
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InvDesFlow-AL-DPO,LiSm2Al4Ni3_relaxed.cif,-0.0006196201,-0.0306802785415254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm2Al4Ni3_relaxed.cif,-0.5218508,LiSm2Al4Ni3,6.8,4.621688003316537
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InvDesFlow-AL-DPO,Na2Ag_relaxed.cif,-0.0028183796,-1.7149259786757416,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ag_relaxed.cif,-0.07050734,Na2Ag,8.777777777777779,3.9377878103709665
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InvDesFlow-AL-DPO,LiPrAgHg_relaxed.cif,-0.0010743141,-0.5994943461221357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrAgHg_relaxed.cif,-0.35923135,LiPrAgHg,8.0,0.0
InvDesFlow-AL-DPO,LiEr2NbO6_relaxed.cif,1.0012147,-0.0306270470322382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEr2NbO6_relaxed.cif,-3.490064,LiEr2NbO6,3.3,1.9519221295943134
InvDesFlow-AL-DPO,LuMg2Ru_relaxed.cif,-0.0004967861,-0.7511013380688726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuMg2Ru_relaxed.cif,-0.16494997,LuMg2Ru,8.0,0.0
InvDesFlow-AL-DPO,Mg4(In3Ga2)3_relaxed.cif,-0.0012116097,-0.1200558719031496,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4(In3Ga2)3_relaxed.cif,-0.08138113,Mg4(In3Ga2)3,5.315789473684211,1.9208723779889116
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InvDesFlow-AL-DPO,LiTmHg3Cl10_relaxed.cif,1.0004997,-0.3497285387672926,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmHg3Cl10_relaxed.cif,-1.6077396,LiTmHg3Cl10,2.6,1.2
InvDesFlow-AL-DPO,Lu3Tl3CdSn2_relaxed.cif,0.000103354454,-0.0274577773446282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Tl3CdSn2_relaxed.cif,-0.3335393,Lu3Tl3CdSn2,8.666666666666666,3.681787005729087
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InvDesFlow-AL-DPO,LiSmLuCd_relaxed.cif,-0.0021450259,4.390291644271856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmLuCd_relaxed.cif,-0.13779888,LiSmLuCd,8.0,0.0
InvDesFlow-AL-DPO,LiMnBeCo_relaxed.cif,-0.001304321,-1.773157260117343e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnBeCo_relaxed.cif,-0.0062085986,LiMnBeCo,8.0,0.0
InvDesFlow-AL-DPO,MgAgHgPd_relaxed.cif,-0.0002554655,-1.2140226555589986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAgHgPd_relaxed.cif,-0.33283687,MgAgHgPd,12.0,0.0
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InvDesFlow-AL-DPO,LiHf3Ga13Ir_relaxed.cif,-0.0018609911,-5.702829220039254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHf3Ga13Ir_relaxed.cif,-0.39143622,LiHf3Ga13Ir,5.833333333333333,2.0615528128088303
InvDesFlow-AL-DPO,Lu2GaSi2_relaxed.cif,0.0004309602,-9.123430172821781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2GaSi2_relaxed.cif,-0.68619525,Lu2GaSi2,3.6,2.244994432064365
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InvDesFlow-AL-DPO,MgTiMn2GeO7_relaxed.cif,0.0008369051,-2.312998958683428,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTiMn2GeO7_relaxed.cif,-2.5482588,MgTiMn2GeO7,2.6666666666666665,1.247219128924647
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InvDesFlow-AL-DPO,LiLa(InPt2)2_relaxed.cif,-0.0010857284,-9.27148042133309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(InPt2)2_relaxed.cif,-0.7619039,LiLa(InPt2)2,6.5,1.5
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InvDesFlow-AL-DPO,LiTbPrLu_relaxed.cif,-0.0018308498,-0.0125866359931961,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbPrLu_relaxed.cif,0.11218569,LiTbPrLu,7.0,3.3166247903554
InvDesFlow-AL-DPO,Mg(ScCu4)2_relaxed.cif,-8.583814e-05,-2.254299201817249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(ScCu4)2_relaxed.cif,-0.15691395,Mg(ScCu4)2,7.2727272727272725,1.420045395619392
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InvDesFlow-AL-DPO,MgSn17_relaxed.cif,-0.00043781847,-9.373667873004304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSn17_relaxed.cif,0.066159084,MgSn17,12.0,0.0
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InvDesFlow-AL-DPO,Mg6Cd12Pt_relaxed.cif,-0.0011063255,-0.0168247422422617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6Cd12Pt_relaxed.cif,-0.16833678,Mg6Cd12Pt,9.421052631578947,1.6643566632465154
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InvDesFlow-AL-DPO,LiZnIr2_relaxed.cif,-0.0014186278,-7.495448925344799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnIr2_relaxed.cif,-0.24497162,LiZnIr2,8.0,0.0
InvDesFlow-AL-DPO,MnZnF4_relaxed.cif,1.003162,-2.0844284668796842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZnF4_relaxed.cif,-2.7794383,MnZnF4,4.0,1.4142135623730951
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InvDesFlow-AL-DPO,Mn3InNi2Sn2Ge_relaxed.cif,-0.00021485239,-0.8009215598050353,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3InNi2Sn2Ge_relaxed.cif,-0.0700131,Mn3InNi2Sn2Ge,5.777777777777778,1.872477727372524
InvDesFlow-AL-DPO,Mg2VZn7_relaxed.cif,3.9190054e-06,-0.0195866808811219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2VZn7_relaxed.cif,-0.062231943,Mg2VZn7,11.5,0.9219544457292888
InvDesFlow-AL-DPO,MgAl4CdAg9_relaxed.cif,0.0008730367,-0.0096294973331317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAl4CdAg9_relaxed.cif,-0.09347873,MgAl4CdAg9,9.8,1.2220201853215573
InvDesFlow-AL-DPO,Na(Ga5Cu)2_relaxed.cif,-0.0019506142,-0.2196983698461822,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(Ga5Cu)2_relaxed.cif,-0.08799446,Na(Ga5Cu)2,7.846153846153846,2.2134607030674087
InvDesFlow-AL-DPO,Mo7W_relaxed.cif,-0.0011163205,-8.746083801333268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo7W_relaxed.cif,-0.016879246,Mo7W,8.0,0.0
InvDesFlow-AL-DPO,LiTlRh_relaxed.cif,-0.00050634146,-0.4248480834181233,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlRh_relaxed.cif,-0.17435728,LiTlRh,9.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Na2Al4GaHg3_relaxed.cif,-0.0014225468,-0.043311759903326,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Al4GaHg3_relaxed.cif,-0.124002114,Na2Al4GaHg3,6.8,4.621688003316537
InvDesFlow-AL-DPO,LiYTmAgS4_relaxed.cif,0.99961996,-0.8435638918968075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYTmAgS4_relaxed.cif,-1.9228162,LiYTmAgS4,6.0,0.0
InvDesFlow-AL-DPO,LiLa3Te4_relaxed.cif,0.0010986254,-9.723731930324761e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa3Te4_relaxed.cif,-1.7473671,LiLa3Te4,6.0,0.0
InvDesFlow-AL-DPO,LuScZnCd_relaxed.cif,-0.0014108717,-9.207059538374833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuScZnCd_relaxed.cif,-0.33095577,LuScZnCd,8.0,0.0
InvDesFlow-AL-DPO,Lu2InGa_relaxed.cif,-0.00040467456,-0.2429136023340214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2InGa_relaxed.cif,-0.49816623,Lu2InGa,8.0,0.0
InvDesFlow-AL-DPO,LiH3Ir_relaxed.cif,-0.00042423233,-2.2731740086050362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH3Ir_relaxed.cif,-0.36314595,LiH3Ir,3.0,1.5491933384829668
InvDesFlow-AL-DPO,Mg3Cd12Sn_relaxed.cif,-0.0024438724,-0.0038437804283183,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Cd12Sn_relaxed.cif,-0.051494017,Mg3Cd12Sn,12.0,0.0
InvDesFlow-AL-DPO,LiFe4Sn_relaxed.cif,0.00016654283,-1.0976665092821405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFe4Sn_relaxed.cif,-0.025259733,LiFe4Sn,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,MgMn4AlH2OF11_relaxed.cif,1.0019377,-0.1313623950016465,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMn4AlH2OF11_relaxed.cif,-2.8308055,MgMn4AlH2OF11,2.2,1.74928556845359
InvDesFlow-AL-DPO,Mg2SiNi3_relaxed.cif,-0.0009933747,-2.1607441329116778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2SiNi3_relaxed.cif,-0.4116987,Mg2SiNi3,8.333333333333334,3.2998316455372216
InvDesFlow-AL-DPO,MnCl3_relaxed.cif,0.0012737103,-2.6223986451874794,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCl3_relaxed.cif,-1.4458338,MnCl3,2.5,1.5
InvDesFlow-AL-DPO,MnAgI4_relaxed.cif,0.9974779,-0.0227657866744353,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAgI4_relaxed.cif,-0.5703654,MnAgI4,2.6666666666666665,0.9428090415820635
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InvDesFlow-AL-DPO,MgZn3Ga4_relaxed.cif,6.324425e-05,-7.26556459465906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn3Ga4_relaxed.cif,0.0019511282,MgZn3Ga4,12.0,0.0
InvDesFlow-AL-DPO,LiVSnS4_relaxed.cif,0.0033809394,-1.1454939644655389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVSnS4_relaxed.cif,-1.1249257,LiVSnS4,4.571428571428571,0.9035079029052514
InvDesFlow-AL-DPO,MgGa2Hg2Au7_relaxed.cif,0.0005372092,-0.4880839575837127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGa2Hg2Au7_relaxed.cif,-0.13751626,MgGa2Hg2Au7,7.75,2.8613807855648994
InvDesFlow-AL-DPO,LiNbZnSbO6_relaxed.cif,0.99918604,-11.374299643094677,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNbZnSbO6_relaxed.cif,-2.3223507,LiNbZnSbO6,3.5,1.4317821063276353
InvDesFlow-AL-DPO,MnFe2Cu_relaxed.cif,-0.00096052885,-8.08334586307193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe2Cu_relaxed.cif,0.010592133,MnFe2Cu,11.0,0.7071067811865476
InvDesFlow-AL-DPO,LiTbY5Tm3Tl_relaxed.cif,-0.0014286041,-0.0247895631606668,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbY5Tm3Tl_relaxed.cif,-0.025199354,LiTbY5Tm3Tl,6.636363636363637,2.705977466570403
InvDesFlow-AL-DPO,LiZn2Cu3_relaxed.cif,-0.0020900145,-8.125729578565749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2Cu3_relaxed.cif,-0.11898412,LiZn2Cu3,12.0,0.0
InvDesFlow-AL-DPO,LuHfAgRh_relaxed.cif,-0.001557298,-6.898666180506062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuHfAgRh_relaxed.cif,-0.5474321,LuHfAgRh,8.0,0.0
InvDesFlow-AL-DPO,LiMg(Al4Ga)2_relaxed.cif,0.0001186952,-1.4147836826439292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg(Al4Ga)2_relaxed.cif,-0.058402523,LiMg(Al4Ga)2,12.0,0.0
InvDesFlow-AL-DPO,LiZnCoIr_relaxed.cif,-0.00016211718,-0.0739778301579254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnCoIr_relaxed.cif,-0.11191264,LiZnCoIr,8.0,1.0
InvDesFlow-AL-DPO,LiInPbAu_relaxed.cif,-0.0013928339,-0.7199110843013349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInPbAu_relaxed.cif,-0.242102,LiInPbAu,5.0,1.0
InvDesFlow-AL-DPO,Mg6CuNiO8_relaxed.cif,0.9966917,-6.314392257395416,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6CuNiO8_relaxed.cif,-2.5184999,Mg6CuNiO8,6.0,0.0
InvDesFlow-AL-DPO,LiYHo5Se8_relaxed.cif,0.99714375,-1.250572954561656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYHo5Se8_relaxed.cif,-2.060518,LiYHo5Se8,5.6,0.48989794855663554
InvDesFlow-AL-DPO,Mn4H4O7_relaxed.cif,-0.001034826,-0.1521489136103642,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4H4O7_relaxed.cif,-1.6976391,Mn4H4O7,2.2666666666666666,1.436043948569201
InvDesFlow-AL-DPO,LiMn2HRh_relaxed.cif,0.0007816404,-1.9709984013419565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn2HRh_relaxed.cif,-0.022882223,LiMn2HRh,4.0,4.0
InvDesFlow-AL-DPO,LiNiAg7Hg_relaxed.cif,-0.00035621226,-1.0092002057176233e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNiAg7Hg_relaxed.cif,-0.032322377,LiNiAg7Hg,11.9,0.3
InvDesFlow-AL-DPO,LiSi2Ir_relaxed.cif,0.00057040155,-1.868762665747585,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSi2Ir_relaxed.cif,-0.49882674,LiSi2Ir,8.0,0.0
InvDesFlow-AL-DPO,LiErTl8Cd4Hg2PbAu_relaxed.cif,-0.0011308789,-0.1965926770967766,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErTl8Cd4Hg2PbAu_relaxed.cif,-0.11524096,LiErTl8Cd4Hg2PbAu,6.777777777777778,2.57240820062005
InvDesFlow-AL-DPO,MgTl2Cd_relaxed.cif,-0.00043145195,-0.1399312444730747,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl2Cd_relaxed.cif,0.025171086,MgTl2Cd,12.0,0.0
InvDesFlow-AL-DPO,Na2DyTmO4_relaxed.cif,1.0010663,-1.1382248269566024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2DyTmO4_relaxed.cif,-3.2079027,Na2DyTmO4,4.5,1.5
InvDesFlow-AL-DPO,Lu2Be2In_relaxed.cif,-0.00095789507,-1.4099366203144867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2Be2In_relaxed.cif,-0.28008687,Lu2Be2In,5.2,2.9933259094191533
InvDesFlow-AL-DPO,MgAl7AgAu2_relaxed.cif,0.0006523505,-0.0128739279113449,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAl7AgAu2_relaxed.cif,-0.16145281,MgAl7AgAu2,6.909090909090909,2.7120788891229632
InvDesFlow-AL-DPO,Mg2Tl4SnBi2_relaxed.cif,-5.3837895e-05,-0.250714719349819,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Tl4SnBi2_relaxed.cif,-0.040704206,Mg2Tl4SnBi2,5.777777777777778,2.698879511442471
InvDesFlow-AL-DPO,LiZn2In5Ga2_relaxed.cif,-0.00189377,-0.0390988614932807,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2In5Ga2_relaxed.cif,-0.08524501,LiZn2In5Ga2,4.4,1.624807680927192
InvDesFlow-AL-DPO,LiHo3(InPb)2_relaxed.cif,-0.0003279969,-0.4526081538460058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo3(InPb)2_relaxed.cif,-0.46221823,LiHo3(InPb)2,6.875,1.8328597873268975
InvDesFlow-AL-DPO,Mg5Sn5Bi2_relaxed.cif,-0.0007812865,-0.0215798028184214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Sn5Bi2_relaxed.cif,-0.093659915,Mg5Sn5Bi2,11.0,1.2909944487358056
InvDesFlow-AL-DPO,LiVPt2_relaxed.cif,-0.0017964169,-6.476440821721524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVPt2_relaxed.cif,-0.59822345,LiVPt2,12.0,0.0
InvDesFlow-AL-DPO,LiLaNiGe2_relaxed.cif,-0.00067578256,-0.089458318505866,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaNiGe2_relaxed.cif,-0.670836,LiLaNiGe2,6.8,4.621688003316537
InvDesFlow-AL-DPO,MgTaBeOs_relaxed.cif,0.00028254837,-1.210039693850919e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTaBeOs_relaxed.cif,-0.20294906,MgTaBeOs,8.0,0.0
InvDesFlow-AL-DPO,Mg2MnAl2Zn_relaxed.cif,-0.00042405352,-0.067282704730934,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2MnAl2Zn_relaxed.cif,-0.13124001,Mg2MnAl2Zn,7.333333333333333,2.924988129130708
InvDesFlow-AL-DPO,LiTmScGa_relaxed.cif,-0.0016932897,-1.026726946855307e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmScGa_relaxed.cif,-0.36580658,LiTmScGa,8.0,0.0
InvDesFlow-AL-DPO,MgNiPt_relaxed.cif,-0.00077052787,-9.434098400621978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgNiPt_relaxed.cif,-0.52685547,MgNiPt,8.666666666666666,3.771236166328254
InvDesFlow-AL-DPO,LiPd5Pt6_relaxed.cif,-0.0013011917,-1.0937865555525697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPd5Pt6_relaxed.cif,-0.15777814,LiPd5Pt6,12.0,0.0
InvDesFlow-AL-DPO,Mg3CdPb10_relaxed.cif,-0.0022899099,-4.41311195658861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3CdPb10_relaxed.cif,-0.0036031008,Mg3CdPb10,10.714285714285714,1.6225452416572208
InvDesFlow-AL-DPO,Na2Au_relaxed.cif,-0.0035430416,-6.80807239747122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Au_relaxed.cif,-0.33489406,Na2Au,6.0,1.8257418583505538
InvDesFlow-AL-DPO,MgCdAu10_relaxed.cif,-0.00011840463,-9.110759146533085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdAu10_relaxed.cif,-0.1615318,MgCdAu10,12.0,0.0
InvDesFlow-AL-DPO,LiMnHgPdS4_relaxed.cif,0.211323,-1.3823528434805654,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnHgPdS4_relaxed.cif,-0.8302046,LiMnHgPdS4,3.0,1.0
InvDesFlow-AL-DPO,Na2GePt_relaxed.cif,-0.0016472004,-0.0601756653927872,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2GePt_relaxed.cif,-0.3979935,Na2GePt,4.5,2.5
InvDesFlow-AL-DPO,MnCoH5_relaxed.cif,0.00048394874,-2.043110110961832e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCoH5_relaxed.cif,0.09654719,MnCoH5,5.142857142857143,3.6811710647786073
InvDesFlow-AL-DPO,MgPb_relaxed.cif,-0.00054737553,-4.9876498475974014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgPb_relaxed.cif,0.00833258,MgPb,12.0,0.0
InvDesFlow-AL-DPO,LiTeRh_relaxed.cif,-0.000395298,-2.0354223637211485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTeRh_relaxed.cif,-0.7720158,LiTeRh,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Mn3Co_relaxed.cif,-0.0017244667,-7.141301359934664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3Co_relaxed.cif,0.014921099,Mn3Co,12.0,0.0
InvDesFlow-AL-DPO,Mg2Ag3Cl7_relaxed.cif,0.99953604,-0.6114673016720995,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Ag3Cl7_relaxed.cif,-1.4578017,Mg2Ag3Cl7,3.0833333333333335,1.25554326444328
InvDesFlow-AL-DPO,LuScCoPd_relaxed.cif,-0.0008100569,-9.80809356259294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuScCoPd_relaxed.cif,-0.6022607,LuScCoPd,8.0,0.0
InvDesFlow-AL-DPO,MoPt2_relaxed.cif,-0.00050874054,-7.94665149586628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPt2_relaxed.cif,-0.32857144,MoPt2,12.0,0.0
InvDesFlow-AL-DPO,Na2BiO3_relaxed.cif,0.0012637638,-1.7909388874027857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2BiO3_relaxed.cif,-1.7258148,Na2BiO3,5.0,1.0
InvDesFlow-AL-DPO,MnPdAu4_relaxed.cif,0.00076720864,-5.808770037938149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPdAu4_relaxed.cif,-0.061263308,MnPdAu4,12.0,0.0
InvDesFlow-AL-DPO,LiFeAsCl7_relaxed.cif,0.9996158,-0.7398140938147264,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFeAsCl7_relaxed.cif,-1.3344684,LiFeAsCl7,2.2,1.0770329614269007
InvDesFlow-AL-DPO,LiYGaHg_relaxed.cif,-0.0027197003,-9.385348269561465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYGaHg_relaxed.cif,-0.50911736,LiYGaHg,8.0,0.0
InvDesFlow-AL-DPO,LiSmYMgTl4_relaxed.cif,-0.00092547387,-7.243508330170384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmYMgTl4_relaxed.cif,-0.2960338,LiSmYMgTl4,8.0,0.0
InvDesFlow-AL-DPO,MnZn3GaFeCu2SiPt_relaxed.cif,-0.00065589324,-0.0313630410091913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZn3GaFeCu2SiPt_relaxed.cif,-0.13814327,MnZn3GaFeCu2SiPt,8.4,2.5377155080899043
InvDesFlow-AL-DPO,LiMnAl2_relaxed.cif,-0.0019192845,-2.0048704700479826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnAl2_relaxed.cif,-0.24158323,LiMnAl2,8.0,0.0
InvDesFlow-AL-DPO,Mn2GaC_relaxed.cif,-0.002114296,-1.473128870690635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2GaC_relaxed.cif,-0.09552729,Mn2GaC,6.0,3.6742346141747673
InvDesFlow-AL-DPO,LuFe4Os_relaxed.cif,-0.0023493133,-8.114439820206973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuFe4Os_relaxed.cif,0.0056051016,LuFe4Os,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,MgGe3Br8_relaxed.cif,0.99858475,-1.5364655400972826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGe3Br8_relaxed.cif,-0.88800144,MgGe3Br8,3.8333333333333335,1.2133516482134197
InvDesFlow-AL-DPO,LiMnCuIrO6_relaxed.cif,-0.0016357712,-0.1080031162843665,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnCuIrO6_relaxed.cif,-1.4972959,LiMnCuIrO6,3.6,1.2
InvDesFlow-AL-DPO,Mg2Tl2Hg_relaxed.cif,-0.0004177466,-0.1197852685148525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Tl2Hg_relaxed.cif,-0.06742341,Mg2Tl2Hg,9.0,1.5491933384829668
InvDesFlow-AL-DPO,MnCrTe3_relaxed.cif,-0.00028137118,-0.0425683414982082,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCrTe3_relaxed.cif,-0.36543626,MnCrTe3,4.8,1.4696938456699067
InvDesFlow-AL-DPO,MoPt7_relaxed.cif,-0.0005973689,-5.12229647760884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPt7_relaxed.cif,-0.16541825,MoPt7,12.0,0.0
InvDesFlow-AL-DPO,LuScRuAu_relaxed.cif,-5.260855e-05,-8.97600101721084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuScRuAu_relaxed.cif,-0.699399,LuScRuAu,8.0,0.0
InvDesFlow-AL-DPO,Na2CdPb4Au3_relaxed.cif,-0.0025204942,-0.1960563512271477,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CdPb4Au3_relaxed.cif,-0.1871058,Na2CdPb4Au3,5.8,0.9797958971132712
InvDesFlow-AL-DPO,LiY2Sc3Tl3Bi2S_relaxed.cif,-0.0018212274,-0.0132407139926606,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2Sc3Tl3Bi2S_relaxed.cif,-0.8086542,LiY2Sc3Tl3Bi2S,3.0833333333333335,2.0190069065976193
InvDesFlow-AL-DPO,LiNdTlAgI6_relaxed.cif,0.9990417,-0.2820855346293792,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdTlAgI6_relaxed.cif,-1.1859645,LiNdTlAgI6,3.3,1.676305461424021
InvDesFlow-AL-DPO,Mn3AgSnAu9_relaxed.cif,0.0009254813,-6.337685329360619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3AgSnAu9_relaxed.cif,-0.022531003,Mn3AgSnAu9,9.928571428571429,1.386891988496257
InvDesFlow-AL-DPO,Na2CrHgF8_relaxed.cif,0.99918115,-0.8049025299847881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CrHgF8_relaxed.cif,-2.6181204,Na2CrHgF8,2.3333333333333335,2.1343747458109497
InvDesFlow-AL-DPO,LiPrIn2_relaxed.cif,-0.0018541403,-0.4555982573265666,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrIn2_relaxed.cif,-0.44103462,LiPrIn2,6.25,1.6393596310755
InvDesFlow-AL-DPO,LiTlVGe(MoO6)2_relaxed.cif,0.9988016,-4.133913785078226,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlVGe(MoO6)2_relaxed.cif,-2.0170374,LiTlVGe(MoO6)2,2.1666666666666665,1.3437096247164249
InvDesFlow-AL-DPO,Na2CaCd9_relaxed.cif,-0.0008937456,-0.2419649103041717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CaCd9_relaxed.cif,-0.13193627,Na2CaCd9,8.0,3.1622776601683795
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InvDesFlow-AL-DPO,LiMn2Si4O11_relaxed.cif,1.0001252,-0.7498287514140324,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn2Si4O11_relaxed.cif,-2.8017733,LiMn2Si4O11,2.4444444444444446,1.2120791238484128
InvDesFlow-AL-DPO,LiSbS3_relaxed.cif,0.9987471,-0.8441801883158028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSbS3_relaxed.cif,-0.84061253,LiSbS3,2.5,1.02469507659596
InvDesFlow-AL-DPO,Mn2GaH3SO11_relaxed.cif,0.9994024,-0.352012111513036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2GaH3SO11_relaxed.cif,-1.6413015,Mn2GaH3SO11,2.0,1.5275252316519468
InvDesFlow-AL-DPO,LuAl2Rh_relaxed.cif,-0.00035541877,-1.7274827130603367,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuAl2Rh_relaxed.cif,-0.8823699,LuAl2Rh,6.5,0.8660254037844386
InvDesFlow-AL-DPO,LiSiH9O7_relaxed.cif,1.0005567,-2.271747433376249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSiH9O7_relaxed.cif,-1.765056,LiSiH9O7,1.4444444444444444,0.7617394000445604
InvDesFlow-AL-DPO,LuCu2_relaxed.cif,-0.0004924089,-1.1727004087345527,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCu2_relaxed.cif,-0.30470696,LuCu2,6.0,4.242640687119285
InvDesFlow-AL-DPO,LiScInPb_relaxed.cif,-0.00042495504,-0.0610756682856983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScInPb_relaxed.cif,-0.35110655,LiScInPb,12.0,0.0
InvDesFlow-AL-DPO,MnGa11_relaxed.cif,-0.00020729378,-0.0714308290467833,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGa11_relaxed.cif,-0.042799175,MnGa11,6.25,1.5343293866268306
InvDesFlow-AL-DPO,MnCd(SiPd3)4_relaxed.cif,0.00012565032,-0.4004803122094436,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCd(SiPd3)4_relaxed.cif,-0.54148895,MnCd(SiPd3)4,4.555555555555555,2.3622546250521443
InvDesFlow-AL-DPO,MnBeRh2_relaxed.cif,-0.0025138631,-9.769569371822344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnBeRh2_relaxed.cif,-0.40327585,MnBeRh2,8.0,0.0
InvDesFlow-AL-DPO,LiSmRh_relaxed.cif,4.317984e-05,-5.118595531523765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmRh_relaxed.cif,-0.47809538,LiSmRh,5.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,LiHoHgGe_relaxed.cif,-0.0009136535,-8.827588278393489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoHgGe_relaxed.cif,-0.50616455,LiHoHgGe,8.0,0.0
InvDesFlow-AL-DPO,Mn3VSe6_relaxed.cif,-0.00043939427,-2.029345723695485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3VSe6_relaxed.cif,-0.74351525,Mn3VSe6,4.8,1.4696938456699067
InvDesFlow-AL-DPO,MgAlCuIr_relaxed.cif,0.000285998,-1.7531690534644638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAlCuIr_relaxed.cif,-0.49789372,MgAlCuIr,8.0,0.0
InvDesFlow-AL-DPO,LiTlCdRh_relaxed.cif,-0.002292268,-6.16515094345372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlCdRh_relaxed.cif,-0.21246965,LiTlCdRh,8.0,0.0
InvDesFlow-AL-DPO,LiYP2Rh_relaxed.cif,-0.00076893717,-0.364411157960044,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYP2Rh_relaxed.cif,-1.0994002,LiYP2Rh,6.8,4.621688003316537
InvDesFlow-AL-DPO,MnInCuPd_relaxed.cif,-0.001246836,-0.8821518659791068,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnInCuPd_relaxed.cif,-0.18535827,MnInCuPd,8.0,0.0
InvDesFlow-AL-DPO,LiMnNbV2O9_relaxed.cif,1.0002218,-0.6822651469998003,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnNbV2O9_relaxed.cif,-2.4895542,LiMnNbV2O9,2.2857142857142856,1.2205719636167902
InvDesFlow-AL-DPO,Mg2Sc3_relaxed.cif,-0.00096708164,-1.3416420514812172e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Sc3_relaxed.cif,0.033568993,Mg2Sc3,12.0,0.0
InvDesFlow-AL-DPO,MgVZnCd3S8_relaxed.cif,0.9993794,-0.0465090519855453,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgVZnCd3S8_relaxed.cif,-1.0258173,MgVZnCd3S8,3.142857142857143,1.505093393264677
InvDesFlow-AL-DPO,Lu(ZnN)2_relaxed.cif,-0.00015005842,-0.4911381097169129,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu(ZnN)2_relaxed.cif,-0.84857225,Lu(ZnN)2,4.8,1.469693845669907
InvDesFlow-AL-DPO,LiErSbRh_relaxed.cif,-0.00052503496,-8.434881824538565e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErSbRh_relaxed.cif,-0.8953655,LiErSbRh,8.0,0.0
InvDesFlow-AL-DPO,LiTbCePr(ScTe3)2_relaxed.cif,1.0008781,-7.034347455543976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbCePr(ScTe3)2_relaxed.cif,-1.5211527,LiTbCePr(ScTe3)2,6.0,0.0
InvDesFlow-AL-DPO,Na12TlSn6_relaxed.cif,-0.00042908266,-0.2965244522615091,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na12TlSn6_relaxed.cif,-0.1896763,Na12TlSn6,8.421052631578947,2.7969116327550365
InvDesFlow-AL-DPO,LiTeHS2O9_relaxed.cif,0.9991989,-1.2888049307088112,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTeHS2O9_relaxed.cif,-1.7337561,LiTeHS2O9,1.6428571428571428,0.9715336077668174
InvDesFlow-AL-DPO,LiZr2(OF2)2_relaxed.cif,1.0011107,-0.221219009535777,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZr2(OF2)2_relaxed.cif,-3.6868308,LiZr2(OF2)2,2.3333333333333335,1.2018504251546631
InvDesFlow-AL-DPO,MgTeAsH2BrO8_relaxed.cif,0.99844694,-0.9592734165197956,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTeAsH2BrO8_relaxed.cif,-1.5196632,MgTeAsH2BrO8,1.7857142857142858,1.0809104250301114
InvDesFlow-AL-DPO,MnBiO3_relaxed.cif,-0.0011638142,-0.0838435447440225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnBiO3_relaxed.cif,-1.787377,MnBiO3,3.5,2.0615528128088303
InvDesFlow-AL-DPO,Mg3Ag6Pd2Au_relaxed.cif,-0.00046945363,-1.0076119519118357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Ag6Pd2Au_relaxed.cif,-0.29320082,Mg3Ag6Pd2Au,11.833333333333334,0.372677996249965
InvDesFlow-AL-DPO,Lu3Ti(NiN3)2_relaxed.cif,-0.0006189123,-0.0868936583854775,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Ti(NiN3)2_relaxed.cif,-1.3230464,Lu3Ti(NiN3)2,4.083333333333333,1.8465433171800283
InvDesFlow-AL-DPO,Lu2Al3Co2_relaxed.cif,2.7045608e-05,-1.8650619328412885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2Al3Co2_relaxed.cif,-0.52442294,Lu2Al3Co2,4.285714285714286,1.2777531299998797
InvDesFlow-AL-DPO,LiTl3InPb_relaxed.cif,0.0017695688,-0.0810292917391296,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl3InPb_relaxed.cif,-0.047428414,LiTl3InPb,12.0,0.0
InvDesFlow-AL-DPO,LiSm3Zr3S8_relaxed.cif,-0.00021890923,-1.615977954295983e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm3Zr3S8_relaxed.cif,-2.0398026,LiSm3Zr3S8,5.4,0.48989794855663554
InvDesFlow-AL-DPO,Lu2Al5_relaxed.cif,0.0004259348,-0.3189752945858887,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2Al5_relaxed.cif,-0.41729856,Lu2Al5,5.0,2.104417123236605
InvDesFlow-AL-DPO,LiTi2H3_relaxed.cif,-0.00112997,-1.411415941087813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTi2H3_relaxed.cif,-0.47067672,LiTi2H3,4.333333333333333,1.3743685418725535
InvDesFlow-AL-DPO,LiTb2Os_relaxed.cif,-0.0006441064,-2.651420725179829,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb2Os_relaxed.cif,-0.1357127,LiTb2Os,7.0,3.3166247903554
InvDesFlow-AL-DPO,MgSc5Ru4_relaxed.cif,-0.00012642518,-6.782154432900456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc5Ru4_relaxed.cif,-0.5138432,MgSc5Ru4,7.6,2.154065922853802
InvDesFlow-AL-DPO,LiMg6Cd2Ga2Ni_relaxed.cif,-4.8995018e-05,-0.6425230528475372,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg6Cd2Ga2Ni_relaxed.cif,-0.17527573,LiMg6Cd2Ga2Ni,10.0,2.70801280154532
InvDesFlow-AL-DPO,Na2Ca5Al_relaxed.cif,-0.0017345585,-1.622760038267295e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ca5Al_relaxed.cif,0.017590508,Na2Ca5Al,6.25,2.331844763272204
InvDesFlow-AL-DPO,MoPt4_relaxed.cif,-0.0001619719,-6.347241926053698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPt4_relaxed.cif,-0.24538633,MoPt4,12.0,0.0
InvDesFlow-AL-DPO,Mg3Pd2_relaxed.cif,-0.00012829155,-1.1105044694102088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Pd2_relaxed.cif,-0.5976825,Mg3Pd2,6.4,1.3564659966250536
InvDesFlow-AL-DPO,MnCuRh_relaxed.cif,-0.0012714341,-5.7966812120909856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCuRh_relaxed.cif,-0.090878256,MnCuRh,10.333333333333334,0.74535599249993
InvDesFlow-AL-DPO,Mg2GaAg_relaxed.cif,0.00046755373,-0.5983605095347105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2GaAg_relaxed.cif,-0.19800785,Mg2GaAg,12.0,0.0
InvDesFlow-AL-DPO,LiYSnHg_relaxed.cif,-0.0013256893,-0.8403377459327646,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYSnHg_relaxed.cif,-0.5599122,LiYSnHg,8.0,0.0
InvDesFlow-AL-DPO,Mo3I8_relaxed.cif,0.9996457,-0.0146239861918622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo3I8_relaxed.cif,-0.4256264,Mo3I8,3.3636363636363638,1.9198829165402616
InvDesFlow-AL-DPO,Mg5Ga2Cu3_relaxed.cif,-6.248802e-05,-1.6334558777299293,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Ga2Cu3_relaxed.cif,-0.20170693,Mg5Ga2Cu3,6.5,2.7658633371878665
InvDesFlow-AL-DPO,LiTl3Bi2_relaxed.cif,-0.00034855306,-6.49637149747145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl3Bi2_relaxed.cif,-0.06931772,LiTl3Bi2,9.916666666666666,2.3964673074247345
InvDesFlow-AL-DPO,LiTeO4_relaxed.cif,0.997805,-2.718019955723745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTeO4_relaxed.cif,-1.521892,LiTeO4,3.3333333333333335,2.0548046676563256
InvDesFlow-AL-DPO,LiTl5(BiO5)2_relaxed.cif,1.0004683,-0.0849778217153215,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl5(BiO5)2_relaxed.cif,-1.312431,LiTl5(BiO5)2,3.2222222222222223,0.7856742013183862
InvDesFlow-AL-DPO,LiTbPr3Sn_relaxed.cif,0.00025969,-4.4318391202381015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbPr3Sn_relaxed.cif,-0.27749732,LiTbPr3Sn,12.0,0.0
InvDesFlow-AL-DPO,MgInGa_relaxed.cif,-0.00050362945,-0.987925590801375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgInGa_relaxed.cif,-0.11855012,MgInGa,5.0,1.4142135623730951
InvDesFlow-AL-DPO,MnAlIr2_relaxed.cif,-0.0017109066,-1.7279484401412485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAlIr2_relaxed.cif,-0.5966101,MnAlIr2,8.0,0.0
InvDesFlow-AL-DPO,LiSm(PdAu)2_relaxed.cif,-0.0009125769,-1.083923054388669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm(PdAu)2_relaxed.cif,-0.6745429,LiSm(PdAu)2,7.333333333333333,0.4714045207910317
InvDesFlow-AL-DPO,Mg5AlGa6_relaxed.cif,-0.00061045215,-0.0077676958674628,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5AlGa6_relaxed.cif,-0.12227917,Mg5AlGa6,11.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,LiH7Rh2_relaxed.cif,0.00012111291,-4.94032884833623,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH7Rh2_relaxed.cif,-0.27561262,LiH7Rh2,4.2,3.2186953878862163
InvDesFlow-AL-DPO,Na(CdHg4)2_relaxed.cif,-0.0018283352,-0.0141173611254292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(CdHg4)2_relaxed.cif,-0.0837948,Na(CdHg4)2,7.818181818181818,1.7486712783337586
InvDesFlow-AL-DPO,LiLa(PPt)2_relaxed.cif,-0.0011239424,-0.0357195666803494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(PPt)2_relaxed.cif,-1.0588875,LiLa(PPt)2,5.833333333333333,2.608745973749755
InvDesFlow-AL-DPO,LiPrCuSi2_relaxed.cif,0.0011191368,-0.0527271685572061,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrCuSi2_relaxed.cif,-0.5788749,LiPrCuSi2,6.8,4.621688003316537
InvDesFlow-AL-DPO,LiZn3GaRu_relaxed.cif,-8.384511e-05,-0.2884946421333149,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn3GaRu_relaxed.cif,-0.22454034,LiZn3GaRu,8.0,1.0801234497346435
InvDesFlow-AL-DPO,LiPdPtRh_relaxed.cif,-0.0020052344,-1.0840329794776581e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPdPtRh_relaxed.cif,-0.28909922,LiPdPtRh,12.0,0.0
InvDesFlow-AL-DPO,MnCu4Pd3Rh2_relaxed.cif,-0.00016260892,-5.797648245365852e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCu4Pd3Rh2_relaxed.cif,-0.095691636,MnCu4Pd3Rh2,11.8,0.4
InvDesFlow-AL-DPO,LiZr3_relaxed.cif,-0.00051793456,-9.29318521764705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZr3_relaxed.cif,0.16350901,LiZr3,12.0,0.0
InvDesFlow-AL-DPO,Na2BiPd2Pb5_relaxed.cif,-0.001413919,-0.1857342984074352,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2BiPd2Pb5_relaxed.cif,-0.19319789,Na2BiPd2Pb5,4.3,2.8301943396169813
InvDesFlow-AL-DPO,LiLa7N2_relaxed.cif,-0.0017573759,-0.0420997717621221,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa7N2_relaxed.cif,-0.59026295,LiLa7N2,2.6,1.42828568570857
InvDesFlow-AL-DPO,LiHoO2_relaxed.cif,0.9986541,-1.9323097545874668,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoO2_relaxed.cif,-3.3225937,LiHoO2,5.0,0.7071067811865476
InvDesFlow-AL-DPO,Lu2CuNi_relaxed.cif,-0.0009686388,-0.5978331235562391,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2CuNi_relaxed.cif,-0.38405567,Lu2CuNi,8.0,0.0
InvDesFlow-AL-DPO,LiLa4Tl5_relaxed.cif,-0.00070976466,-6.012054239041332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa4Tl5_relaxed.cif,-0.40099788,LiLa4Tl5,10.2,2.85657137141714
InvDesFlow-AL-DPO,LiVH(NO4)3_relaxed.cif,0.998209,-0.2133267161666098,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVH(NO4)3_relaxed.cif,-1.2655475,LiVH(NO4)3,1.6111111111111112,1.0076865081787252
InvDesFlow-AL-DPO,Mn5RhO8_relaxed.cif,1.0003923,-0.3182167717193961,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn5RhO8_relaxed.cif,-1.8089206,Mn5RhO8,3.7857142857142856,1.2637004294967238
InvDesFlow-AL-DPO,LiScCdSn_relaxed.cif,-5.8520585e-05,-9.970897494925797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScCdSn_relaxed.cif,-0.42932478,LiScCdSn,8.0,0.0
InvDesFlow-AL-DPO,LiPrTm3ZrAg3S_relaxed.cif,-0.00052445754,-1.6072659559305884,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrTm3ZrAg3S_relaxed.cif,-0.531789,LiPrTm3ZrAg3S,5.7,2.1
InvDesFlow-AL-DPO,LiPr3In3Hg2_relaxed.cif,-0.0018762425,-3.084960273637447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr3In3Hg2_relaxed.cif,-0.49395862,LiPr3In3Hg2,6.0,2.160246899469287
InvDesFlow-AL-DPO,LiLaIn2_relaxed.cif,-0.001656428,-0.6868063169819276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaIn2_relaxed.cif,-0.40633458,LiLaIn2,8.0,0.0
InvDesFlow-AL-DPO,LiHo(NiAs)2_relaxed.cif,-0.0011832789,-1.9667605091303453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(NiAs)2_relaxed.cif,-0.7994046,LiHo(NiAs)2,7.666666666666667,3.2998316455372216
InvDesFlow-AL-DPO,MnCo(NiH)2_relaxed.cif,-0.00037668273,-0.0751816192724213,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCo(NiH)2_relaxed.cif,-0.1660711,MnCo(NiH)2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LiZnCdPd4_relaxed.cif,-0.00041712075,-1.0616376737496489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnCdPd4_relaxed.cif,-0.4549447,LiZnCdPd4,11.0,0.9258200997725514
InvDesFlow-AL-DPO,Mg3SnHg2Pb3_relaxed.cif,-0.001831919,-0.3180279346011959,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3SnHg2Pb3_relaxed.cif,-0.080440536,Mg3SnHg2Pb3,5.333333333333333,2.0548046676563256
InvDesFlow-AL-DPO,MgAgI4_relaxed.cif,1.0004864,-0.79973820992519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAgI4_relaxed.cif,-0.6878413,MgAgI4,3.3333333333333335,1.3743685418725538
InvDesFlow-AL-DPO,LiMg9Cd2_relaxed.cif,0.00012234226,-9.184061842547186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg9Cd2_relaxed.cif,-0.078514256,LiMg9Cd2,12.0,0.0
InvDesFlow-AL-DPO,Na2CaPrHg4_relaxed.cif,-0.0026082322,-5.5915573458070483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CaPrHg4_relaxed.cif,-0.4228839,Na2CaPrHg4,8.0,0.0
InvDesFlow-AL-DPO,MnCrSi2O7_relaxed.cif,1.0005575,-0.2435111030137217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCrSi2O7_relaxed.cif,-2.6695487,MnCrSi2O7,2.272727272727273,1.5427784316797402
InvDesFlow-AL-DPO,LiTmBiOsO6_relaxed.cif,0.0011460558,-0.1009469089193986,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmBiOsO6_relaxed.cif,-2.3166556,LiTmBiOsO6,3.0,2.04939015319192
InvDesFlow-AL-DPO,LiTm2Cu7O10_relaxed.cif,0.0007869303,-0.0395156212385973,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm2Cu7O10_relaxed.cif,-1.7393945,LiTm2Cu7O10,3.15,0.9096702699330126
InvDesFlow-AL-DPO,Lu2CoSi_relaxed.cif,0.00079201907,-2.314735283186219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2CoSi_relaxed.cif,-0.632834,Lu2CoSi,4.5,2.5
InvDesFlow-AL-DPO,Mg(TeO3)2_relaxed.cif,1.0010486,-1.2582023885951457,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(TeO3)2_relaxed.cif,-1.7556602,Mg(TeO3)2,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,LiNdCdAu_relaxed.cif,-0.0018526912,-6.443943581727373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdCdAu_relaxed.cif,-0.50583327,LiNdCdAu,8.0,0.0
InvDesFlow-AL-DPO,MnMo2Ru_relaxed.cif,-0.0009988248,-0.134972772940193,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnMo2Ru_relaxed.cif,0.0034187287,MnMo2Ru,9.0,2.0
InvDesFlow-AL-DPO,LiGaRh3_relaxed.cif,-0.0018945672,-0.0285697831250336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaRh3_relaxed.cif,-0.3880598,LiGaRh3,8.133333333333333,1.499629583893599
InvDesFlow-AL-DPO,Na2Ca2Tl2Sn5Pb_relaxed.cif,0.0005474575,-0.0260274263465198,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ca2Tl2Sn5Pb_relaxed.cif,-0.2964721,Na2Ca2Tl2Sn5Pb,10.666666666666666,1.5456030825826172
InvDesFlow-AL-DPO,LiYI3_relaxed.cif,0.99801135,-0.0064813887695009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYI3_relaxed.cif,-1.369956,LiYI3,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Mn3Fe5PdRu_relaxed.cif,-0.0014248751,-6.118102731534579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3Fe5PdRu_relaxed.cif,-0.029070556,Mn3Fe5PdRu,12.0,0.0
InvDesFlow-AL-DPO,LiLa3(ErS3)2_relaxed.cif,0.001175262,-6.913200325478282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa3(ErS3)2_relaxed.cif,-2.2796354,LiLa3(ErS3)2,6.0,0.0
InvDesFlow-AL-DPO,MnCr2InH8_relaxed.cif,0.0010051988,-0.0426845380029003,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCr2InH8_relaxed.cif,-0.058719546,MnCr2InH8,2.75,1.3616778865306827
InvDesFlow-AL-DPO,LiGaSnPdAu2_relaxed.cif,0.0004869327,-0.2264837067060238,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaSnPdAu2_relaxed.cif,-0.4165616,LiGaSnPdAu2,8.0,1.5275252316519468
InvDesFlow-AL-DPO,Na(SO4)2_relaxed.cif,0.9997612,-0.1834989436243398,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(SO4)2_relaxed.cif,-1.8734239,Na(SO4)2,2.0,1.7056057308448835
InvDesFlow-AL-DPO,LiEr2Ir_relaxed.cif,-0.00059495866,-1.055520120563499e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEr2Ir_relaxed.cif,-0.5711899,LiEr2Ir,8.0,0.0
InvDesFlow-AL-DPO,MgMnGaAg_relaxed.cif,-0.0013443679,-8.178658004237878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMnGaAg_relaxed.cif,-0.0038356036,MgMnGaAg,12.0,0.0
InvDesFlow-AL-DPO,LiY(Ga2Ir)2_relaxed.cif,-0.0012405105,-6.945612961807024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY(Ga2Ir)2_relaxed.cif,-0.6431487,LiY(Ga2Ir)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,LiTlCl4_relaxed.cif,0.9992049,-0.571734821005422,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlCl4_relaxed.cif,-1.4678116,LiTlCl4,2.8333333333333335,1.4624940645653537
InvDesFlow-AL-DPO,Na2AgHg5Pb2_relaxed.cif,-0.0015017167,-0.0362948096689561,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AgHg5Pb2_relaxed.cif,-0.12814578,Na2AgHg5Pb2,6.1,1.8138357147217055
InvDesFlow-AL-DPO,LiTmPdRh_relaxed.cif,-0.0016528703,-9.589909916071773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmPdRh_relaxed.cif,-0.7158315,LiTmPdRh,8.0,0.0
InvDesFlow-AL-DPO,LiLa3_relaxed.cif,-0.000371214,-8.762009282756539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa3_relaxed.cif,0.14369619,LiLa3,6.2,2.15870331449229
InvDesFlow-AL-DPO,MnCdF4_relaxed.cif,1.0008622,-0.8570642454165174,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCdF4_relaxed.cif,-2.696127,MnCdF4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,MgCdInHg_relaxed.cif,-0.0011576302,-7.907591010868194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdInHg_relaxed.cif,-0.093804546,MgCdInHg,10.0,0.0
InvDesFlow-AL-DPO,Mg5Sn3_relaxed.cif,-0.0007091835,-1.1441657196950501e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Sn3_relaxed.cif,-0.08944571,Mg5Sn3,12.0,0.0
InvDesFlow-AL-DPO,MgH(ClO4)2_relaxed.cif,0.9984125,-0.7112607278214748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgH(ClO4)2_relaxed.cif,-1.0035946,MgH(ClO4)2,1.8333333333333333,1.5723301886761005
InvDesFlow-AL-DPO,LiMgCuRh_relaxed.cif,0.00042764843,-1.494962340846188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgCuRh_relaxed.cif,-0.25754142,LiMgCuRh,8.0,0.0
InvDesFlow-AL-DPO,MgCdPd5Au_relaxed.cif,-0.00061653927,-4.7979524114140566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdPd5Au_relaxed.cif,-0.39924735,MgCdPd5Au,12.0,0.0
InvDesFlow-AL-DPO,MnNbCuSb_relaxed.cif,-0.00079815835,-1.4138522130193392,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbCuSb_relaxed.cif,-0.012052178,MnNbCuSb,12.0,0.0
InvDesFlow-AL-DPO,Mn5Zn(FeO6)2_relaxed.cif,0.9992199,-0.1080225252871881,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn5Zn(FeO6)2_relaxed.cif,-1.8840535,Mn5Zn(FeO6)2,4.1,1.0908712114635715
InvDesFlow-AL-DPO,Na(CdAu)2_relaxed.cif,-0.0017305464,-4.427715662919645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(CdAu)2_relaxed.cif,-0.24138236,Na(CdAu)2,8.0,1.0954451150103321
InvDesFlow-AL-DPO,LiVN2_relaxed.cif,0.0017994903,-2.214207502276801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVN2_relaxed.cif,-1.0504724,LiVN2,3.0,1.8708286933869707
InvDesFlow-AL-DPO,MgGa3Cu8_relaxed.cif,-0.0006285943,-0.4804614924248753,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGa3Cu8_relaxed.cif,-0.07201939,MgGa3Cu8,9.833333333333334,2.91070819942883
InvDesFlow-AL-DPO,Mn8AlCu_relaxed.cif,-0.0018207729,-0.021412831865209,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn8AlCu_relaxed.cif,-0.049895853,Mn8AlCu,8.0,0.0
InvDesFlow-AL-DPO,Na2AlZn2_relaxed.cif,-0.0034592375,-1.3683603380866768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AlZn2_relaxed.cif,-0.11154804,Na2AlZn2,5.6,1.9595917942265424
InvDesFlow-AL-DPO,MnIr2Os_relaxed.cif,-0.002471961,-0.1255880090787242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnIr2Os_relaxed.cif,-0.15279077,MnIr2Os,12.0,0.0
InvDesFlow-AL-DPO,Mn2Cd3BiSe8_relaxed.cif,1.0010172,-9.583711722414056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Cd3BiSe8_relaxed.cif,-0.481864,Mn2Cd3BiSe8,3.5714285714285716,2.1946130708196026
InvDesFlow-AL-DPO,MgAl4Ga2Si_relaxed.cif,0.00040880218,-0.1543379180948435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAl4Ga2Si_relaxed.cif,0.0070950985,MgAl4Ga2Si,8.375,2.117634293262177
InvDesFlow-AL-DPO,LiMgH11O5_relaxed.cif,0.999655,-0.3502357146628034,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgH11O5_relaxed.cif,-1.280101,LiMgH11O5,1.5,0.7637626158259734
InvDesFlow-AL-DPO,MgAg2HgF6_relaxed.cif,1.0025346,-1.904996412716228,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAg2HgF6_relaxed.cif,-2.1242056,MgAg2HgF6,2.9,1.9723082923316022
InvDesFlow-AL-DPO,LiSbPd2_relaxed.cif,-0.0012154654,-5.3094719413155705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSbPd2_relaxed.cif,-0.61201334,LiSbPd2,12.0,0.0
InvDesFlow-AL-DPO,LiZrNiPb_relaxed.cif,-0.0005146302,-1.4782157634680553,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrNiPb_relaxed.cif,-0.272377,LiZrNiPb,8.0,0.0
InvDesFlow-AL-DPO,Mn2H5ClO12_relaxed.cif,0.9980247,-0.2112486740129338,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2H5ClO12_relaxed.cif,-1.0339016,Mn2H5ClO12,1.45,0.9205976319760985
InvDesFlow-AL-DPO,LiSm(InPd2)2_relaxed.cif,-0.00074094906,-0.3581049233387419,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm(InPd2)2_relaxed.cif,-0.68848,LiSm(InPd2)2,6.5,1.5
InvDesFlow-AL-DPO,LiTl4H2C13_relaxed.cif,1.0026933,-0.2076983413230388,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl4H2C13_relaxed.cif,0.24230736,LiTl4H2C13,3.05,2.4591665254715878
InvDesFlow-AL-DPO,Na(LiPd)2_relaxed.cif,-0.0031650737,-0.8555633460572859,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(LiPd)2_relaxed.cif,-0.33721817,Na(LiPd)2,8.0,1.0954451150103321
InvDesFlow-AL-DPO,MgTl7In_relaxed.cif,-0.00055478513,-0.1470709285689579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl7In_relaxed.cif,0.021747798,MgTl7In,9.777777777777779,1.9876159799998132
InvDesFlow-AL-DPO,LiY(CoP)2_relaxed.cif,-0.0007839799,-1.434007093740897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY(CoP)2_relaxed.cif,-0.93842876,LiY(CoP)2,6.666666666666667,2.6874192494328497
InvDesFlow-AL-DPO,LuMgHg2_relaxed.cif,-0.0007824749,-6.784154996601168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuMgHg2_relaxed.cif,-0.3988763,LuMgHg2,8.0,0.0
InvDesFlow-AL-DPO,LiIn7Pb12_relaxed.cif,-0.0004726015,-0.0012891004667185,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn7Pb12_relaxed.cif,-0.05190833,LiIn7Pb12,8.8,1.8601075237738276
InvDesFlow-AL-DPO,Mg2CdIn10Ga_relaxed.cif,-0.0013190657,-0.005088305373013,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2CdIn10Ga_relaxed.cif,-0.008074328,Mg2CdIn10Ga,12.0,0.0
InvDesFlow-AL-DPO,Mn2Se3_relaxed.cif,8.625537e-05,-1.4242323373614977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Se3_relaxed.cif,-0.62415844,Mn2Se3,4.8,0.9797958971132713
InvDesFlow-AL-DPO,MnV3HO10_relaxed.cif,1.0000516,-2.3693405426961864,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnV3HO10_relaxed.cif,-2.0433924,MnV3HO10,2.1333333333333333,1.4079141387961915
InvDesFlow-AL-DPO,LiGaPb3_relaxed.cif,-0.00042865053,-0.0037853486399011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaPb3_relaxed.cif,-0.1326641,LiGaPb3,6.8,3.1874754901018454
InvDesFlow-AL-DPO,Na2BiTe7_relaxed.cif,0.99781334,-0.230206723088805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2BiTe7_relaxed.cif,-0.81575,Na2BiTe7,4.5,1.4317821063276353
InvDesFlow-AL-DPO,Lu6CoSb2_relaxed.cif,0.0006212257,-0.3004274282238185,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu6CoSb2_relaxed.cif,-0.66086745,Lu6CoSb2,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,MnFe3Co2_relaxed.cif,-0.0014014244,-5.4088216640585856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe3Co2_relaxed.cif,0.09739703,MnFe3Co2,12.0,0.0
InvDesFlow-AL-DPO,MgP2SO8_relaxed.cif,1.0006286,-1.4275228745820197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgP2SO8_relaxed.cif,-2.426379,MgP2SO8,2.0,1.224744871391589
InvDesFlow-AL-DPO,Mg2MnZn(HO)7_relaxed.cif,0.9984069,-0.301249292391951,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2MnZn(HO)7_relaxed.cif,-1.7046701,Mg2MnZn(HO)7,2.2777777777777777,1.4065543223524626
InvDesFlow-AL-DPO,MgHPt3_relaxed.cif,-0.0013936274,-2.6072215189378884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgHPt3_relaxed.cif,-0.46271542,MgHPt3,4.8,3.919183588453085
InvDesFlow-AL-DPO,Mg2Cd2Sn_relaxed.cif,-0.00090312585,-0.9591712846373832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Cd2Sn_relaxed.cif,-0.08013533,Mg2Cd2Sn,8.0,3.03315017762062
InvDesFlow-AL-DPO,Mg2GaCu2Si3_relaxed.cif,-0.000113643706,-1.0883807027078145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2GaCu2Si3_relaxed.cif,-0.07410896,Mg2GaCu2Si3,6.625,2.394655507583502
InvDesFlow-AL-DPO,Lu2C_relaxed.cif,-0.0014330707,-1.2101196887304026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2C_relaxed.cif,-0.31220034,Lu2C,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LiTi(NbN2)2_relaxed.cif,0.001491379,-3.0513960431405015e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTi(NbN2)2_relaxed.cif,-1.3780798,LiTi(NbN2)2,6.0,0.0
InvDesFlow-AL-DPO,Na2H3F6_relaxed.cif,0.99987173,-0.8009028717790364,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2H3F6_relaxed.cif,-2.2344718,Na2H3F6,1.8181818181818181,1.526623238522424
InvDesFlow-AL-DPO,LiSm2Ga_relaxed.cif,-0.0007614121,-8.053045894953955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm2Ga_relaxed.cif,-0.28528565,LiSm2Ga,8.0,0.0
InvDesFlow-AL-DPO,Mn(BiS2)2_relaxed.cif,0.99821997,-1.085121382597435e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(BiS2)2_relaxed.cif,-0.71323776,Mn(BiS2)2,5.142857142857143,0.8329931278350429
InvDesFlow-AL-DPO,LiNiO2_relaxed.cif,0.0036454126,-0.9607966249362576,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNiO2_relaxed.cif,-1.3867159,LiNiO2,3.5,1.6583123951777
InvDesFlow-AL-DPO,Mg4Cd5In_relaxed.cif,-0.0004359372,-0.0528768720389654,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4Cd5In_relaxed.cif,-0.06934805,Mg4Cd5In,12.0,0.0
InvDesFlow-AL-DPO,MnFeIr2_relaxed.cif,-0.0016274229,-7.280909638993448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFeIr2_relaxed.cif,-0.222134,MnFeIr2,12.0,0.0
InvDesFlow-AL-DPO,MnZnIrPt_relaxed.cif,-0.0019143,-0.0518794980924893,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZnIrPt_relaxed.cif,-0.32586032,MnZnIrPt,8.25,0.4330127018922193
InvDesFlow-AL-DPO,LiYAlRh_relaxed.cif,-0.0010430664,-2.484167614499963,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYAlRh_relaxed.cif,-0.45621273,LiYAlRh,7.25,1.7853571071357126
InvDesFlow-AL-DPO,MgCd3In8_relaxed.cif,-0.0020479113,-5.169840536397017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd3In8_relaxed.cif,0.009138092,MgCd3In8,12.0,0.0
InvDesFlow-AL-DPO,MgTl2Ag_relaxed.cif,-0.00067872927,-1.0840192328937734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl2Ag_relaxed.cif,0.007537693,MgTl2Ag,12.0,0.0
InvDesFlow-AL-DPO,LiSm7AsSe3S4_relaxed.cif,0.00014061481,-1.3223772119263198e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm7AsSe3S4_relaxed.cif,-2.050118,LiSm7AsSe3S4,6.0,0.0
InvDesFlow-AL-DPO,LiSiIrPt_relaxed.cif,-0.0004182458,-1.6450119403291137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSiIrPt_relaxed.cif,-0.71697485,LiSiIrPt,8.0,0.0
InvDesFlow-AL-DPO,LiTbNdIn_relaxed.cif,-0.0014376342,-1.0375071070083409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbNdIn_relaxed.cif,-0.23906243,LiTbNdIn,8.0,0.0
InvDesFlow-AL-DPO,Mg2CrNiH4_relaxed.cif,0.0017150603,-2.546446717682264e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2CrNiH4_relaxed.cif,-0.25752294,Mg2CrNiH4,4.0,2.449489742783178
InvDesFlow-AL-DPO,LiY2Zn9_relaxed.cif,-0.0021902844,-0.0136435927713148,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2Zn9_relaxed.cif,-0.3028407,LiY2Zn9,8.333333333333334,3.064129385141706
InvDesFlow-AL-DPO,MgTl9_relaxed.cif,-0.0004973039,-0.1450459774548867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl9_relaxed.cif,0.024690285,MgTl9,10.8,1.8330302779823362
InvDesFlow-AL-DPO,LiMgGa3_relaxed.cif,-0.00022851676,-1.0490901912858986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgGa3_relaxed.cif,-0.23012066,LiMgGa3,9.8,2.5612496949731396
InvDesFlow-AL-DPO,LiPrTm2_relaxed.cif,-0.0016492829,-5.660738737424336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrTm2_relaxed.cif,0.12857488,LiPrTm2,7.0,3.3166247903554
InvDesFlow-AL-DPO,Mo2O5_relaxed.cif,0.99661565,-0.757358754789826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo2O5_relaxed.cif,-1.7881826,Mo2O5,1.7142857142857142,0.880630571852711
InvDesFlow-AL-DPO,LiTl2Sn2(HgPb)2_relaxed.cif,-0.00018946081,-0.10883725745054,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2Sn2(HgPb)2_relaxed.cif,-0.09042721,LiTl2Sn2(HgPb)2,4.888888888888889,2.23330569358242
InvDesFlow-AL-DPO,LiPr(GaAu)2_relaxed.cif,-0.0016133003,-6.505540271817324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(GaAu)2_relaxed.cif,-0.66835845,LiPr(GaAu)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,LiHo(GaAg)2_relaxed.cif,-0.0015595593,-1.290303008543929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(GaAg)2_relaxed.cif,-0.42095208,LiHo(GaAg)2,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,LiIn2PbAu4_relaxed.cif,-0.0008277297,-0.3557951845348219,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn2PbAu4_relaxed.cif,-0.29357877,LiIn2PbAu4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,LiMnTlSnHAuS6_relaxed.cif,1.0004833,-0.094139644913032,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnTlSnHAuS6_relaxed.cif,-0.73232603,LiMnTlSnHAuS6,2.5833333333333335,1.3202482931462385
InvDesFlow-AL-DPO,LiH13N4_relaxed.cif,0.99975824,-0.925510671369539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH13N4_relaxed.cif,-1.5368557,LiH13N4,1.5555555555555556,0.9558139185602919
InvDesFlow-AL-DPO,Mg2MnAlGaNiWO13_relaxed.cif,0.99855065,-0.1033568125376861,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2MnAlGaNiWO13_relaxed.cif,-2.0349624,Mg2MnAlGaNiWO13,3.05,1.3219304066402284
InvDesFlow-AL-DPO,LiFeS2_relaxed.cif,-0.0009795129,-0.2353451175195292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFeS2_relaxed.cif,-0.96252966,LiFeS2,3.25,1.299038105676658
InvDesFlow-AL-DPO,LiNb3(AgO3)4_relaxed.cif,0.9981164,-0.1341522875868893,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNb3(AgO3)4_relaxed.cif,-1.9563456,LiNb3(AgO3)4,2.35,0.792148975887743
InvDesFlow-AL-DPO,LiMn(TeO4)2_relaxed.cif,0.9991139,-0.9061729926273044,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn(TeO4)2_relaxed.cif,-1.6904708,LiMn(TeO4)2,3.6666666666666665,1.4337208778404378
InvDesFlow-AL-DPO,LiY2N_relaxed.cif,-0.0011611804,-1.144092418095626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2N_relaxed.cif,-0.9914179,LiY2N,6.0,3.6742346141747673
InvDesFlow-AL-DPO,MgInHgPd_relaxed.cif,-0.00126715,-0.0262072078121442,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgInHgPd_relaxed.cif,-0.3434941,MgInHgPd,6.5,1.6583123951777
InvDesFlow-AL-DPO,LiLa(Cu2Pt)2_relaxed.cif,-0.0015772171,-0.7681254763743525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(Cu2Pt)2_relaxed.cif,-0.45981252,LiLa(Cu2Pt)2,6.5,4.5
InvDesFlow-AL-DPO,LiLa(YSe2)2_relaxed.cif,0.99898946,-1.1111917286627145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(YSe2)2_relaxed.cif,-2.0338056,LiLa(YSe2)2,6.0,0.0
InvDesFlow-AL-DPO,Mg2AsPd11Au6_relaxed.cif,-9.523705e-05,-0.0099163069508913,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2AsPd11Au6_relaxed.cif,-0.3372197,Mg2AsPd11Au6,10.2,3.1559467676119
InvDesFlow-AL-DPO,Lu2OsPb_relaxed.cif,-0.00039155036,-0.5895400862190421,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2OsPb_relaxed.cif,-0.34632236,Lu2OsPb,7.0,3.3166247903554
InvDesFlow-AL-DPO,MgAgBr3_relaxed.cif,0.9993707,-6.92938949337499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAgBr3_relaxed.cif,-1.3114105,MgAgBr3,2.6,0.9165151389911679
InvDesFlow-AL-DPO,Lu2Hg_relaxed.cif,-0.0012577176,-5.40762927888458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2Hg_relaxed.cif,-0.36620957,Lu2Hg,8.0,0.0
InvDesFlow-AL-DPO,Mg2Tl3Sb2_relaxed.cif,-4.6815723e-05,-1.4946977168568485,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Tl3Sb2_relaxed.cif,-0.11165954,Mg2Tl3Sb2,6.571428571428571,3.1102201510110343
InvDesFlow-AL-DPO,LiHgPd3_relaxed.cif,-0.0011962168,-0.0140247028279302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHgPd3_relaxed.cif,-0.2882405,LiHgPd3,11.2,0.9797958971132712
InvDesFlow-AL-DPO,Mg4Si4IrRu2_relaxed.cif,0.00058130175,-2.431529408342133,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4Si4IrRu2_relaxed.cif,-0.47780424,Mg4Si4IrRu2,5.454545454545454,1.9241827716833388
InvDesFlow-AL-DPO,LuIn3Ag4_relaxed.cif,-0.0006005429,-0.1677353039427594,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuIn3Ag4_relaxed.cif,-0.16834015,LuIn3Ag4,9.25,2.1065374432940898
InvDesFlow-AL-DPO,MnZnInAuCl8_relaxed.cif,1.0007368,-0.2271509005267031,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZnInAuCl8_relaxed.cif,-1.3698878,MnZnInAuCl8,2.6666666666666665,1.1785113019775793
InvDesFlow-AL-DPO,MgCu5Pd2_relaxed.cif,-0.0012095347,-9.944834542169153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCu5Pd2_relaxed.cif,-0.23538244,MgCu5Pd2,12.0,0.0
InvDesFlow-AL-DPO,LiTmCuSn_relaxed.cif,0.0004757233,-1.2987256398852789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmCuSn_relaxed.cif,-0.48459134,LiTmCuSn,8.0,0.0
InvDesFlow-AL-DPO,LiMnGa3Cu_relaxed.cif,-0.0014755912,-0.1634735680043903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnGa3Cu_relaxed.cif,-0.16596846,LiMnGa3Cu,12.0,0.0
InvDesFlow-AL-DPO,Mg4CuGe4Pd3_relaxed.cif,-0.0005855113,-0.311627723595213,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4CuGe4Pd3_relaxed.cif,-0.4253635,Mg4CuGe4Pd3,5.166666666666667,1.6749792701868151
InvDesFlow-AL-DPO,LiV4O9_relaxed.cif,0.9993228,-0.702927471234716,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiV4O9_relaxed.cif,-2.3738883,LiV4O9,2.357142857142857,1.1088696211614302
InvDesFlow-AL-DPO,MnH7SO9_relaxed.cif,0.9987968,-1.6592431700086885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnH7SO9_relaxed.cif,-1.4733412,MnH7SO9,1.4444444444444444,0.8314794192830981
InvDesFlow-AL-DPO,LiIn2SnSe4_relaxed.cif,0.9980682,-0.743832374218812,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn2SnSe4_relaxed.cif,-0.76170266,LiIn2SnSe4,6.0,0.0
InvDesFlow-AL-DPO,LiPt2Au_relaxed.cif,-0.0009377003,-9.35730650224578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPt2Au_relaxed.cif,-0.3756948,LiPt2Au,12.0,0.0
InvDesFlow-AL-DPO,Na2CrBr4_relaxed.cif,-0.0031696148,-0.0228830555666609,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CrBr4_relaxed.cif,-1.4288381,Na2CrBr4,2.857142857142857,2.231499907401901
InvDesFlow-AL-DPO,Mg9Ag5_relaxed.cif,0.00043082237,-9.06031927432417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg9Ag5_relaxed.cif,-0.16260055,Mg9Ag5,5.928571428571429,1.8308579454251854
InvDesFlow-AL-DPO,LiEuIn2_relaxed.cif,-0.0021706782,-0.4509424583689339,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuIn2_relaxed.cif,-0.4111026,LiEuIn2,12.0,0.0
InvDesFlow-AL-DPO,MnVFe2_relaxed.cif,-0.0017797053,-8.950567137643505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnVFe2_relaxed.cif,-0.15065077,MnVFe2,8.0,0.0
InvDesFlow-AL-DPO,LiSm(MgPd2)2_relaxed.cif,-0.0010974631,-0.3909410533563271,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm(MgPd2)2_relaxed.cif,-0.7058606,LiSm(MgPd2)2,6.5,1.5
InvDesFlow-AL-DPO,LiZr2ZnAg5SnPb2_relaxed.cif,-0.0006006621,-0.1864560334698791,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZr2ZnAg5SnPb2_relaxed.cif,-0.15777543,LiZr2ZnAg5SnPb2,11.5,0.8660254037844386
InvDesFlow-AL-DPO,MgCu7H3_relaxed.cif,-0.0006681606,-3.64044359436192e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCu7H3_relaxed.cif,-0.012451336,MgCu7H3,3.1818181818181817,1.6414063713879807
InvDesFlow-AL-DPO,LiTb2PrCd4_relaxed.cif,-0.0023683123,-6.168119629363587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb2PrCd4_relaxed.cif,-0.33772084,LiTb2PrCd4,7.75,0.4330127018922193
InvDesFlow-AL-DPO,MnTlCuS3_relaxed.cif,0.0036979876,-0.3397543401759089,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTlCuS3_relaxed.cif,-0.6685939,MnTlCuS3,3.8333333333333335,1.0671873729054748
InvDesFlow-AL-DPO,LiHo(SiPt)2_relaxed.cif,-0.00094310567,-4.6471005491137865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(SiPt)2_relaxed.cif,-0.99914277,LiHo(SiPt)2,7.0,4.281744192888376
InvDesFlow-AL-DPO,LiFeGeO4_relaxed.cif,1.000273,-2.625821910570616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFeGeO4_relaxed.cif,-2.089216,LiFeGeO4,2.857142857142857,1.7261494247992246
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InvDesFlow-AL-DPO,MnBiSe4_relaxed.cif,1.0000678,-0.1023912293882053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnBiSe4_relaxed.cif,-0.5634632,MnBiSe4,3.0,1.7320508075688772
InvDesFlow-AL-DPO,LiTmHfIr_relaxed.cif,-0.0010089129,-7.44441035443216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmHfIr_relaxed.cif,-0.5844809,LiTmHfIr,8.0,0.0
InvDesFlow-AL-DPO,Mn7Ru_relaxed.cif,-0.0038657822,-1.0676560872945381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn7Ru_relaxed.cif,0.0032138526,Mn7Ru,12.0,0.0
InvDesFlow-AL-DPO,LiTbZn2_relaxed.cif,-0.002684392,-0.7103483341235035,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbZn2_relaxed.cif,-0.30808222,LiTbZn2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,LiGa7Fe3_relaxed.cif,-0.0019800887,-8.526171913724849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa7Fe3_relaxed.cif,-0.25464332,LiGa7Fe3,4.636363636363637,2.185602778212965
InvDesFlow-AL-DPO,LiSmDyTl_relaxed.cif,-0.0010769069,-4.560593708523459e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmDyTl_relaxed.cif,-0.17429632,LiSmDyTl,8.0,0.0
InvDesFlow-AL-DPO,LiScIn6_relaxed.cif,-0.0017533712,-0.0155884790865918,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScIn6_relaxed.cif,-0.23190129,LiScIn6,12.0,0.0
InvDesFlow-AL-DPO,LiLa(GePd)2_relaxed.cif,-7.6729804e-05,-8.727496062725359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(GePd)2_relaxed.cif,-0.8043047,LiLa(GePd)2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,LiSmTlCd_relaxed.cif,-0.0010574386,-0.7874842468703568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmTlCd_relaxed.cif,-0.2961262,LiSmTlCd,8.0,0.0
InvDesFlow-AL-DPO,LuIn2Sn_relaxed.cif,0.0012676492,-0.5089455792180139,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuIn2Sn_relaxed.cif,-0.3461782,LuIn2Sn,12.0,0.0
InvDesFlow-AL-DPO,MnReMoW_relaxed.cif,-0.00010836497,-1.3211628427448605,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnReMoW_relaxed.cif,0.0146314055,MnReMoW,8.0,0.0
InvDesFlow-AL-DPO,LiTbErIn_relaxed.cif,-0.0014666468,-1.2524967284865789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbErIn_relaxed.cif,-0.22493646,LiTbErIn,8.0,0.0
InvDesFlow-AL-DPO,Mg3CdAu4_relaxed.cif,-0.00035669655,-5.2857249612225744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3CdAu4_relaxed.cif,-0.519028,Mg3CdAu4,8.0,0.0
InvDesFlow-AL-DPO,LiMn(Hg2Cl5)2_relaxed.cif,1.0008138,-0.0835358118329887,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn(Hg2Cl5)2_relaxed.cif,-1.2044713,LiMn(Hg2Cl5)2,2.0,1.0606601717798212
InvDesFlow-AL-DPO,MnCo_relaxed.cif,-0.00256031,-8.190416229519729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCo_relaxed.cif,-0.022087976,MnCo,12.0,0.0
InvDesFlow-AL-DPO,LiMgAlVGa15_relaxed.cif,-0.0004512109,-0.0035035558596431,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgAlVGa15_relaxed.cif,-0.12562864,LiMgAlVGa15,6.315789473684211,1.7487629185090683
InvDesFlow-AL-DPO,LiZrGaRu_relaxed.cif,-0.0011288337,-4.414869477897195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrGaRu_relaxed.cif,-0.43364814,LiZrGaRu,8.0,0.0
InvDesFlow-AL-DPO,LiErTlAg_relaxed.cif,-0.0010890365,-1.0613831078419993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErTlAg_relaxed.cif,-0.2934337,LiErTlAg,8.0,0.0
InvDesFlow-AL-DPO,LiInGaHg4Pb_relaxed.cif,-0.0030459687,-0.1386223100294103,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInGaHg4Pb_relaxed.cif,-0.09516649,LiInGaHg4Pb,7.0,3.3166247903554
InvDesFlow-AL-DPO,Mg8Zn3_relaxed.cif,-0.001033295,-0.740891533444501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg8Zn3_relaxed.cif,-0.079164304,Mg8Zn3,8.363636363636363,1.4316377952748747
InvDesFlow-AL-DPO,LiSn(HgTe3)2_relaxed.cif,0.9964242,-0.0953939221955125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSn(HgTe3)2_relaxed.cif,-0.61407304,LiSn(HgTe3)2,3.6,1.6852299546352718
InvDesFlow-AL-DPO,LiMnSnPt_relaxed.cif,-0.0002593808,-1.4135190586154178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnSnPt_relaxed.cif,-0.4026777,LiMnSnPt,8.0,0.0
InvDesFlow-AL-DPO,MgTlCd4In4SnPb7_relaxed.cif,-0.0003584139,-0.136810144262509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlCd4In4SnPb7_relaxed.cif,-0.03325659,MgTlCd4In4SnPb7,10.166666666666666,2.29128784747792
InvDesFlow-AL-DPO,LiZnCdHgIrAu3_relaxed.cif,-0.0011807494,-0.0305059450141139,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnCdHgIrAu3_relaxed.cif,-0.21482927,LiZnCdHgIrAu3,6.0,2.6457513110645907
InvDesFlow-AL-DPO,LiP4F15_relaxed.cif,1.001927,-1.1124341344342918,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiP4F15_relaxed.cif,-2.781804,LiP4F15,1.6,0.9695359714832659
InvDesFlow-AL-DPO,LiTbO_relaxed.cif,-0.0029417127,-1.8948864861286367,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbO_relaxed.cif,-2.109667,LiTbO,4.0,0.0
InvDesFlow-AL-DPO,LiPr5Pb5Au_relaxed.cif,-0.0008902028,-0.0183936022654461,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr5Pb5Au_relaxed.cif,-0.5653964,LiPr5Pb5Au,7.916666666666667,3.147971127920684
InvDesFlow-AL-DPO,Mg4ScIn5_relaxed.cif,-0.0013794303,-9.347488913466129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4ScIn5_relaxed.cif,-0.15913294,Mg4ScIn5,11.0,1.5491933384829668
InvDesFlow-AL-DPO,LiZnAg3Au4_relaxed.cif,-0.0009926185,-6.878445401992513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnAg3Au4_relaxed.cif,-0.20867166,LiZnAg3Au4,12.0,0.0
InvDesFlow-AL-DPO,MgSe3O8_relaxed.cif,0.9998884,-1.2711314167979249,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSe3O8_relaxed.cif,-1.480027,MgSe3O8,1.75,1.299038105676658
InvDesFlow-AL-DPO,LiNdSm2TlAu3_relaxed.cif,-0.000483945,-6.144914135095282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdSm2TlAu3_relaxed.cif,-0.6689842,LiNdSm2TlAu3,6.75,2.331844763272204
InvDesFlow-AL-DPO,Mn5O4_relaxed.cif,-0.0025408529,-1.0276785636249077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn5O4_relaxed.cif,-1.6724606,Mn5O4,3.6666666666666665,1.0540925533894598
InvDesFlow-AL-DPO,Mg5Cd11InHg_relaxed.cif,-0.0015271455,-4.6165474745347074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Cd11InHg_relaxed.cif,-0.07537655,Mg5Cd11InHg,11.88888888888889,0.4581228472908512
InvDesFlow-AL-DPO,LiLuTlAg_relaxed.cif,-0.0015879534,-0.743782913368643,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLuTlAg_relaxed.cif,-0.3066994,LiLuTlAg,8.0,0.0
InvDesFlow-AL-DPO,MnHBr6_relaxed.cif,0.9978955,-0.4734863531370406,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnHBr6_relaxed.cif,-0.86536014,MnHBr6,1.875,0.9270248108869579
InvDesFlow-AL-DPO,Na(AgCl3)2_relaxed.cif,1.0007912,-0.0150562882146879,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(AgCl3)2_relaxed.cif,-1.038605,Na(AgCl3)2,2.5,1.4240006242195884
InvDesFlow-AL-DPO,LiLaCeAg_relaxed.cif,-0.0005845353,-0.9424765516248564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaCeAg_relaxed.cif,-0.008871555,LiLaCeAg,8.0,0.0
InvDesFlow-AL-DPO,LuTlAu4_relaxed.cif,0.00013653934,-0.5898188985201916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuTlAu4_relaxed.cif,-0.42709216,LuTlAu4,7.5,1.3844373104863459
InvDesFlow-AL-DPO,LiInNiAg_relaxed.cif,-0.0015594736,-1.1484768252219448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInNiAg_relaxed.cif,-0.1858174,LiInNiAg,8.0,0.0
InvDesFlow-AL-DPO,LiIn3GaPb13_relaxed.cif,-0.0011481903,-4.0490277687277226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn3GaPb13_relaxed.cif,-0.031274214,LiIn3GaPb13,11.944444444444445,0.2290614236454256
InvDesFlow-AL-DPO,LiSn3_relaxed.cif,0.0016329996,-6.291914381898828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSn3_relaxed.cif,-0.15784591,LiSn3,12.0,0.0
InvDesFlow-AL-DPO,LiHo(GaCu2)2_relaxed.cif,-0.0012188405,-1.5759456020137236e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(GaCu2)2_relaxed.cif,-0.31203437,LiHo(GaCu2)2,6.5,2.7386127875258306
InvDesFlow-AL-DPO,LuAgHg_relaxed.cif,-0.00032852218,-3.564924384755007e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuAgHg_relaxed.cif,-0.354922,LuAgHg,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,MgZn4Cu3_relaxed.cif,-0.0006309226,-8.27613236170366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn4Cu3_relaxed.cif,-0.11964966,MgZn4Cu3,12.0,0.0
InvDesFlow-AL-DPO,Lu3Ga5Au_relaxed.cif,-7.735565e-05,-8.745905958138571e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Ga5Au_relaxed.cif,-0.64076626,Lu3Ga5Au,5.333333333333333,2.0548046676563256
InvDesFlow-AL-DPO,LiYbMoPt_relaxed.cif,-0.0011192411,-1.3445007945404498e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYbMoPt_relaxed.cif,-0.40730226,LiYbMoPt,6.5,2.29128784747792
InvDesFlow-AL-DPO,Mg5Zr5SnHg_relaxed.cif,0.0002725236,-0.0332278576244805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Zr5SnHg_relaxed.cif,-0.1455722,Mg5Zr5SnHg,11.583333333333334,1.114924013354971
InvDesFlow-AL-DPO,LiPr2AlSe5_relaxed.cif,0.99889505,-0.1067797843593461,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr2AlSe5_relaxed.cif,-1.7355304,LiPr2AlSe5,3.5555555555555554,2.3147407395555173
InvDesFlow-AL-DPO,LiRh2AuO_relaxed.cif,-0.00016750395,-8.218988015783139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiRh2AuO_relaxed.cif,-0.6491801,LiRh2AuO,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiY3Ni8_relaxed.cif,-0.0004997626,-1.2045713203921374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY3Ni8_relaxed.cif,-0.40314245,LiY3Ni8,8.75,4.14578098794425
InvDesFlow-AL-DPO,MnTl2InF6_relaxed.cif,0.001311589,-7.402069527748762,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTl2InF6_relaxed.cif,-2.581785,MnTl2InF6,4.4,3.2
InvDesFlow-AL-DPO,LiTl2Zn3Cl8_relaxed.cif,0.9988018,-0.0999274991102984,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2Zn3Cl8_relaxed.cif,-1.5482526,LiTl2Zn3Cl8,2.7142857142857144,0.9583148474999097
InvDesFlow-AL-DPO,LiEuY2_relaxed.cif,-0.00182366,-0.6130693340417064,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuY2_relaxed.cif,0.19873506,LiEuY2,8.0,0.0
InvDesFlow-AL-DPO,Na2(LiTl2)3_relaxed.cif,-0.0010715984,-0.1675569103416693,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2(LiTl2)3_relaxed.cif,-0.18311518,Na2(LiTl2)3,5.636363636363637,2.0123585110162416
InvDesFlow-AL-DPO,LiZrMn4NbO11_relaxed.cif,0.9949943,-0.1104734065371434,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrMn4NbO11_relaxed.cif,-2.459978,LiZrMn4NbO11,3.2222222222222223,1.7177360926378118
InvDesFlow-AL-DPO,Na2Ca2In2Hg3Pb2_relaxed.cif,-0.0006332472,-4.653435106856891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ca2In2Hg3Pb2_relaxed.cif,-0.32484448,Na2Ca2In2Hg3Pb2,6.0,1.5374122295716148
InvDesFlow-AL-DPO,MnCu6Ag_relaxed.cif,0.0005898215,-1.3171821785529446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCu6Ag_relaxed.cif,0.020396486,MnCu6Ag,12.0,0.0
InvDesFlow-AL-DPO,LiY(ZnAu2)2_relaxed.cif,-0.001908768,-5.2315344331545735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY(ZnAu2)2_relaxed.cif,-0.5561032,LiY(ZnAu2)2,6.5,1.5
InvDesFlow-AL-DPO,LiMgIn2_relaxed.cif,-0.0010708869,-0.052953400692567,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgIn2_relaxed.cif,-0.18616135,LiMgIn2,12.0,0.0
InvDesFlow-AL-DPO,LiNb2Cl9_relaxed.cif,0.99922323,-0.2873577188155883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNb2Cl9_relaxed.cif,-1.8121865,LiNb2Cl9,2.4166666666666665,1.1873172373979173
InvDesFlow-AL-DPO,LiZn11Ga_relaxed.cif,-0.0009524599,-0.3732393617217192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn11Ga_relaxed.cif,-0.029190063,LiZn11Ga,12.0,0.0
InvDesFlow-AL-DPO,Lu2MgOs2_relaxed.cif,0.00038054585,-5.784659044118117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2MgOs2_relaxed.cif,-0.3107649,Lu2MgOs2,3.6,2.244994432064365
InvDesFlow-AL-DPO,Mg3Sc_relaxed.cif,-0.00052750856,-0.4838925176695715,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Sc_relaxed.cif,0.022362947,Mg3Sc,9.5,2.179449471770337
InvDesFlow-AL-DPO,Mn2ZnRu_relaxed.cif,-0.00235454,-8.340815816365504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2ZnRu_relaxed.cif,-0.02585268,Mn2ZnRu,12.0,0.0
InvDesFlow-AL-DPO,Mg2SnHg_relaxed.cif,-0.00032530725,-0.1943466094488535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2SnHg_relaxed.cif,-0.17644057,Mg2SnHg,9.0,1.7320508075688772
InvDesFlow-AL-DPO,LiY2O3_relaxed.cif,-0.0006347373,-1.664387003566267e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2O3_relaxed.cif,-3.2700427,LiY2O3,6.0,0.0
InvDesFlow-AL-DPO,Na2GaAu_relaxed.cif,-0.0014393553,-0.6769450504406312,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2GaAu_relaxed.cif,-0.32799405,Na2GaAu,4.5,0.5
InvDesFlow-AL-DPO,MnZn2Au3_relaxed.cif,-0.00041831285,-0.3584513522300009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZn2Au3_relaxed.cif,-0.1509603,MnZn2Au3,10.0,0.0
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InvDesFlow-AL-DPO,LiV2O4_relaxed.cif,0.9979361,-0.0346668211352783,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiV2O4_relaxed.cif,-2.4322412,LiV2O4,3.142857142857143,1.4568627181693672
InvDesFlow-AL-DPO,Mg2MnCoH5_relaxed.cif,0.0036499873,-2.8229811548669245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2MnCoH5_relaxed.cif,-0.30753165,Mg2MnCoH5,4.444444444444445,3.2010800646417628
InvDesFlow-AL-DPO,Mo2Ru3Pt5_relaxed.cif,-0.0013317168,-0.0314078335366313,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo2Ru3Pt5_relaxed.cif,-0.2434066,Mo2Ru3Pt5,11.9,0.3
InvDesFlow-AL-DPO,LiLa(Ga2Au)2_relaxed.cif,-0.0011233017,-0.3392070280301125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(Ga2Au)2_relaxed.cif,-0.5471841,LiLa(Ga2Au)2,6.5,1.5
InvDesFlow-AL-DPO,Mn3FeN2_relaxed.cif,-0.0016808063,-0.2012267487860276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3FeN2_relaxed.cif,-0.3757134,Mn3FeN2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LiZn3GaAg3_relaxed.cif,-0.00049600005,-0.0076497972520785,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn3GaAg3_relaxed.cif,-0.14256465,LiZn3GaAg3,9.5,1.3228756555322954
InvDesFlow-AL-DPO,MgBiTe3_relaxed.cif,0.0024849586,-0.5865395485693877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgBiTe3_relaxed.cif,-0.5551661,MgBiTe3,4.2,0.7483314773547882
InvDesFlow-AL-DPO,Mn4O7F_relaxed.cif,-0.0019779801,-0.0602544999458064,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4O7F_relaxed.cif,-1.9025108,Mn4O7F,4.0,1.4142135623730951
InvDesFlow-AL-DPO,MgSnPtRh_relaxed.cif,0.00028755516,-7.817782428138062e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSnPtRh_relaxed.cif,-0.6123862,MgSnPtRh,12.0,0.0
InvDesFlow-AL-DPO,MnRhAu2_relaxed.cif,-0.0003987141,-0.0200979433022267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnRhAu2_relaxed.cif,-0.052029073,MnRhAu2,10.0,2.0
InvDesFlow-AL-DPO,LiNdCuRh_relaxed.cif,-3.5382807e-05,8.327892001180859e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdCuRh_relaxed.cif,-0.39269745,LiNdCuRh,5.75,0.4330127018922193
InvDesFlow-AL-DPO,Na2BO2_relaxed.cif,0.9997333,-1.0057591079724308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2BO2_relaxed.cif,-2.178083,Na2BO2,2.8,1.8330302779823362
InvDesFlow-AL-DPO,MgSc3Se4_relaxed.cif,-0.001485683,-1.4064914123731506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc3Se4_relaxed.cif,-1.6925516,MgSc3Se4,6.0,0.0
InvDesFlow-AL-DPO,LiYScIr_relaxed.cif,-0.0014244169,-1.3158962899988338e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYScIr_relaxed.cif,-0.57429016,LiYScIr,8.0,0.0
InvDesFlow-AL-DPO,LiNi(HgO2)2_relaxed.cif,0.99679613,-0.7218729866390315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNi(HgO2)2_relaxed.cif,-0.9694246,LiNi(HgO2)2,2.5,1.5
InvDesFlow-AL-DPO,MgScTl2SnHg7_relaxed.cif,-0.0014256537,-0.5388127247183921,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScTl2SnHg7_relaxed.cif,-0.13007937,MgScTl2SnHg7,9.166666666666666,2.6404965862924765
InvDesFlow-AL-DPO,Mn4PtW_relaxed.cif,-0.0005971119,-2.338951806228133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4PtW_relaxed.cif,-0.21560486,Mn4PtW,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,LiTmPtPb_relaxed.cif,-0.00018577278,-0.1552808751886281,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmPtPb_relaxed.cif,-0.7378719,LiTmPtPb,8.0,0.0
InvDesFlow-AL-DPO,LiRuO2_relaxed.cif,0.0030847937,-0.4107538482832994,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiRuO2_relaxed.cif,-1.6549778,LiRuO2,3.5,1.8027756377319946
InvDesFlow-AL-DPO,MgCd7Ag_relaxed.cif,-0.0020658448,-0.5006095407195231,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd7Ag_relaxed.cif,-0.045934394,MgCd7Ag,12.0,0.0
InvDesFlow-AL-DPO,LiMg4Au5_relaxed.cif,0.00017921999,-1.0443553614107448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg4Au5_relaxed.cif,-0.59896684,LiMg4Au5,8.2,0.4
InvDesFlow-AL-DPO,MnNiRu2_relaxed.cif,-0.0014915504,-0.985706975724838,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNiRu2_relaxed.cif,-0.06684881,MnNiRu2,12.0,0.0
InvDesFlow-AL-DPO,Mg2NiSn4_relaxed.cif,-0.00045330822,-6.442485425270468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2NiSn4_relaxed.cif,-0.15480262,Mg2NiSn4,3.857142857142857,3.356382892705923
InvDesFlow-AL-DPO,MgIn_relaxed.cif,-0.00029200315,-4.52629284780737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn_relaxed.cif,-0.063402414,MgIn,12.0,0.0
InvDesFlow-AL-DPO,MgTl6Cd_relaxed.cif,-0.0018279627,-6.654525025827825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl6Cd_relaxed.cif,0.026102364,MgTl6Cd,12.0,0.0
InvDesFlow-AL-DPO,LiIn2(Sn2Hg)3_relaxed.cif,-0.00029732287,-0.0139907923682891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn2(Sn2Hg)3_relaxed.cif,-0.03930819,LiIn2(Sn2Hg)3,10.833333333333334,2.1147629234082532
InvDesFlow-AL-DPO,Mg3Ir_relaxed.cif,0.00014701113,-0.7529429808621719,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Ir_relaxed.cif,-0.30561584,Mg3Ir,5.5,3.2015621187164243
InvDesFlow-AL-DPO,Mg3Cd4Ga3(AgSn)4_relaxed.cif,-0.00010487065,-0.4805216559801091,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Cd4Ga3(AgSn)4_relaxed.cif,-0.07488903,Mg3Cd4Ga3(AgSn)4,8.777777777777779,2.3465235646603197
InvDesFlow-AL-DPO,LiPrMgAu2_relaxed.cif,-0.0015466474,-0.0256846049433009,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrMgAu2_relaxed.cif,-0.6085768,LiPrMgAu2,6.8,1.469693845669907
InvDesFlow-AL-DPO,MgIn2Hg9_relaxed.cif,-0.0020045638,-0.2082687528770141,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn2Hg9_relaxed.cif,-0.066654265,MgIn2Hg9,6.666666666666667,1.5986105077709065
InvDesFlow-AL-DPO,Mg2Cd16InBi_relaxed.cif,-0.0024273396,-0.0177013883511546,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Cd16InBi_relaxed.cif,-0.044764727,Mg2Cd16InBi,11.55,0.5894913061275798
InvDesFlow-AL-DPO,Mg5(Tl6Sn)2_relaxed.cif,0.0010345951,-5.380167284182611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5(Tl6Sn)2_relaxed.cif,-0.018478334,Mg5(Tl6Sn)2,5.421052631578948,2.2784064023066697
InvDesFlow-AL-DPO,LiPr3Dy3Se8_relaxed.cif,0.9972197,-9.68956991204952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr3Dy3Se8_relaxed.cif,-2.0873263,LiPr3Dy3Se8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,LiIn(HgS2)2_relaxed.cif,0.99920774,-0.0581990989570383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn(HgS2)2_relaxed.cif,-0.82457876,LiIn(HgS2)2,4.0,0.0
InvDesFlow-AL-DPO,Mg4Sn3_relaxed.cif,-0.00055995584,-0.893283692124734,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4Sn3_relaxed.cif,-0.10689208,Mg4Sn3,10.0,2.32992949004287
InvDesFlow-AL-DPO,Na2AgPt2_relaxed.cif,-0.0038937554,-1.520727053523798,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AgPt2_relaxed.cif,-0.23496623,Na2AgPt2,6.8,0.9797958971132713
InvDesFlow-AL-DPO,MgAl17Ag2_relaxed.cif,0.0013155714,-0.5297243666810197,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAl17Ag2_relaxed.cif,-0.0038434416,MgAl17Ag2,8.5,2.598076211353316
InvDesFlow-AL-DPO,LiMg2Sn5_relaxed.cif,0.0010237992,-0.1153852465807816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg2Sn5_relaxed.cif,-0.15525977,LiMg2Sn5,10.5,0.8660254037844386
InvDesFlow-AL-DPO,LiTl3ZnF6_relaxed.cif,1.0004003,-0.1839709092633795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl3ZnF6_relaxed.cif,-2.3608732,LiTl3ZnF6,2.3636363636363638,1.7200807207658637
InvDesFlow-AL-DPO,LiNbPd10_relaxed.cif,-0.00047607347,-9.066206577460417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNbPd10_relaxed.cif,-0.28480798,LiNbPd10,11.833333333333334,0.372677996249965
InvDesFlow-AL-DPO,Mn(TlCl2)2_relaxed.cif,1.0014123,-0.9131500862188808,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(TlCl2)2_relaxed.cif,-1.4469097,Mn(TlCl2)2,3.142857142857143,1.9587584572574415
InvDesFlow-AL-DPO,LiPr(AlAg2)2_relaxed.cif,-0.0008426495,-7.727926437198122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(AlAg2)2_relaxed.cif,-0.29266724,LiPr(AlAg2)2,6.5,1.5
InvDesFlow-AL-DPO,MnCdPt2_relaxed.cif,-0.0014315322,-4.8002573467466826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCdPt2_relaxed.cif,-0.34085733,MnCdPt2,11.0,0.7071067811865476
InvDesFlow-AL-DPO,Mn3Fe9(CoNi)4_relaxed.cif,-0.0012978613,-0.0064385243443632,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3Fe9(CoNi)4_relaxed.cif,-0.048034936,Mn3Fe9(CoNi)4,8.0,0.0
InvDesFlow-AL-DPO,LiYH8PtRh_relaxed.cif,0.9961952,-1.10779679382514,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYH8PtRh_relaxed.cif,-0.5040307,LiYH8PtRh,2.3333333333333335,1.5986105077709065
InvDesFlow-AL-DPO,MgPb10_relaxed.cif,-0.001631327,-8.382730621091865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgPb10_relaxed.cif,-0.04304163,MgPb10,8.0,4.670993664969138
InvDesFlow-AL-DPO,MnGaCoRh_relaxed.cif,-0.0018087327,-1.0709166288315213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGaCoRh_relaxed.cif,-0.34549052,MnGaCoRh,8.0,0.0
InvDesFlow-AL-DPO,Mn2SnO6_relaxed.cif,0.9998218,-0.1143451698520821,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2SnO6_relaxed.cif,-1.8062311,Mn2SnO6,3.5555555555555554,1.7708197167232473
InvDesFlow-AL-DPO,LuCu3B2_relaxed.cif,-0.0014555082,-3.184687052815839,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCu3B2_relaxed.cif,-0.050898716,LuCu3B2,7.0,5.0
InvDesFlow-AL-DPO,Lu3Ag_relaxed.cif,0.00014747679,-2.4512920727391132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Ag_relaxed.cif,-0.20056576,Lu3Ag,6.0,1.4142135623730951
InvDesFlow-AL-DPO,LiH10O3_relaxed.cif,0.99941325,-0.4396414165195144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH10O3_relaxed.cif,-0.8846779,LiH10O3,1.2857142857142858,0.45175395145262565
InvDesFlow-AL-DPO,LiScPtAu_relaxed.cif,-0.0013540797,-1.4876096067556066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScPtAu_relaxed.cif,-0.8765943,LiScPtAu,8.0,0.0
InvDesFlow-AL-DPO,LiInSn2F8_relaxed.cif,0.9934044,-1.4030312670132066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInSn2F8_relaxed.cif,-2.7725482,LiInSn2F8,2.25,1.2332207155790618
InvDesFlow-AL-DPO,MnZn10H8Pd_relaxed.cif,-0.0014959611,-0.7989557875774703,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZn10H8Pd_relaxed.cif,-0.08085257,MnZn10H8Pd,2.3,1.1874342087037917
InvDesFlow-AL-DPO,LiGePdRh_relaxed.cif,-0.00026414543,-1.1890904347911924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGePdRh_relaxed.cif,-0.61193764,LiGePdRh,8.0,0.0
InvDesFlow-AL-DPO,MgPd3Au2_relaxed.cif,-0.0005720258,-8.074377582817176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgPd3Au2_relaxed.cif,-0.4015274,MgPd3Au2,12.0,0.0
InvDesFlow-AL-DPO,MgScZn2_relaxed.cif,-0.002673462,-1.2072246355546753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScZn2_relaxed.cif,-0.2802565,MgScZn2,8.0,0.0
InvDesFlow-AL-DPO,MgMnTlGa2Sn2Bi_relaxed.cif,-0.00017852336,-0.9424455541482454,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMnTlGa2Sn2Bi_relaxed.cif,-0.06419549,MgMnTlGa2Sn2Bi,4.25,2.165063509461097
InvDesFlow-AL-DPO,LiScCdIr_relaxed.cif,-0.0015797578,-0.5143427890996107,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScCdIr_relaxed.cif,-0.47591686,LiScCdIr,8.0,0.0
InvDesFlow-AL-DPO,Na2Ca(MgHg)2_relaxed.cif,-0.001187142,-0.5453531110940257,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ca(MgHg)2_relaxed.cif,-0.25646496,Na2Ca(MgHg)2,6.857142857142857,4.549052379454474
InvDesFlow-AL-DPO,LiTlAgBSe4_relaxed.cif,0.99915147,-0.078650271359176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlAgBSe4_relaxed.cif,-0.49251306,LiTlAgBSe4,2.5,1.5
InvDesFlow-AL-DPO,Na(ZrSe2)2_relaxed.cif,-0.001615569,-0.0373746558099587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(ZrSe2)2_relaxed.cif,-1.4740281,Na(ZrSe2)2,4.714285714285714,1.979486637221574
InvDesFlow-AL-DPO,MgCdNiRu_relaxed.cif,-0.0017225333,-1.0220490430621014,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdNiRu_relaxed.cif,0.08580978,MgCdNiRu,8.0,0.0
InvDesFlow-AL-DPO,LiZnCd3Ag4_relaxed.cif,-0.0015961416,-8.41093835371443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnCd3Ag4_relaxed.cif,-0.08847492,LiZnCd3Ag4,11.333333333333334,1.0540925533894598
InvDesFlow-AL-DPO,LiGa7Pd4_relaxed.cif,-0.00096258894,-0.0082567284561852,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa7Pd4_relaxed.cif,-0.5041884,LiGa7Pd4,6.916666666666667,2.059867849051379
InvDesFlow-AL-DPO,LiLa14Pb5_relaxed.cif,-0.0002750419,-0.0127359802182025,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa14Pb5_relaxed.cif,-0.37459487,LiLa14Pb5,6.4,1.3190905958272918
InvDesFlow-AL-DPO,LiZn4Pd7_relaxed.cif,-0.00076273084,-1.0592338328508649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn4Pd7_relaxed.cif,-0.4803692,LiZn4Pd7,10.833333333333334,1.51840559652405
InvDesFlow-AL-DPO,LiEuCdSn2_relaxed.cif,0.0009274557,-7.541078813138084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuCdSn2_relaxed.cif,-0.517766,LiEuCdSn2,5.2,1.469693845669907
InvDesFlow-AL-DPO,LiZn2Pb_relaxed.cif,-0.002431225,-1.341598774245064,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2Pb_relaxed.cif,-0.108038455,LiZn2Pb,7.5,2.8722813232690143
InvDesFlow-AL-DPO,MnCrNi2_relaxed.cif,-0.00024616346,-0.3418219093222976,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCrNi2_relaxed.cif,-0.057215273,MnCrNi2,12.0,0.0
InvDesFlow-AL-DPO,LiTl2Pt_relaxed.cif,-0.0016195849,-0.7424163699373472,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2Pt_relaxed.cif,-0.24812725,LiTl2Pt,6.0,2.1213203435596424
InvDesFlow-AL-DPO,Na(LiS)2_relaxed.cif,0.9981073,-1.92181021907262e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(LiS)2_relaxed.cif,-1.5036072,Na(LiS)2,4.4,0.7999999999999999
InvDesFlow-AL-DPO,Mn3ZnC_relaxed.cif,-0.002320692,-2.061740751260636e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3ZnC_relaxed.cif,-0.06650385,Mn3ZnC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Mg8TlCd2_relaxed.cif,-0.0007330701,-1.063541447127481e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg8TlCd2_relaxed.cif,-0.063966386,Mg8TlCd2,8.363636363636363,4.24848052565379
InvDesFlow-AL-DPO,LiPrYAl_relaxed.cif,-0.0012909733,-8.952984612262876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrYAl_relaxed.cif,-0.21145445,LiPrYAl,8.0,0.0
InvDesFlow-AL-DPO,MgGa12Sn_relaxed.cif,-0.00079581514,-8.70887822807819e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGa12Sn_relaxed.cif,0.009720281,MgGa12Sn,11.357142857142858,0.9715336077668175
InvDesFlow-AL-DPO,LiPd4Au_relaxed.cif,-0.00026962534,-1.0012315019312409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPd4Au_relaxed.cif,-0.2706138,LiPd4Au,12.0,0.0
InvDesFlow-AL-DPO,MnZn2Fe_relaxed.cif,-0.0016880557,-0.2555530416071367,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZn2Fe_relaxed.cif,-0.035722956,MnZn2Fe,8.0,4.0
InvDesFlow-AL-DPO,LiVOF3_relaxed.cif,1.0002046,-0.1629114332104659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVOF3_relaxed.cif,-2.9380972,LiVOF3,1.7777777777777777,0.6285393610547089
InvDesFlow-AL-DPO,MnTeO4_relaxed.cif,0.0029095411,-2.1591877480320489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTeO4_relaxed.cif,-1.6865557,MnTeO4,2.6666666666666665,1.7950549357115015
InvDesFlow-AL-DPO,MgZn2Cd2Hg3_relaxed.cif,-0.00039628148,-0.3285237627817015,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn2Cd2Hg3_relaxed.cif,-0.06650377,MgZn2Cd2Hg3,5.125,2.027159342528357
InvDesFlow-AL-DPO,Mg5Ga2Pd3_relaxed.cif,4.235655e-05,-2.384351550176145,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Ga2Pd3_relaxed.cif,-0.49316263,Mg5Ga2Pd3,6.0,3.03315017762062
InvDesFlow-AL-DPO,LiY3(CdHg3)2_relaxed.cif,-0.0022967495,-0.4429936901552923,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY3(CdHg3)2_relaxed.cif,-0.37879544,LiY3(CdHg3)2,7.333333333333333,2.094967514996089
InvDesFlow-AL-DPO,LiMgInPd_relaxed.cif,-0.00056157634,-8.813869293454238e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgInPd_relaxed.cif,-0.47750375,LiMgInPd,8.0,0.0
InvDesFlow-AL-DPO,MnSn2Te3_relaxed.cif,0.9992938,-7.944122286744403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnSn2Te3_relaxed.cif,-0.3381949,MnSn2Te3,3.0,0.816496580927726
InvDesFlow-AL-DPO,N5O14_relaxed.cif,0.9993913,-0.0945996623097544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/N5O14_relaxed.cif,-0.76800764,N5O14,1.4210526315789473,0.7480352843974682
InvDesFlow-AL-DPO,Mn2BiS6_relaxed.cif,0.00081975013,-0.5565775611425504,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2BiS6_relaxed.cif,-0.7817211,Mn2BiS6,3.111111111111111,1.7916128329552332
InvDesFlow-AL-DPO,LiZnPt5_relaxed.cif,-0.001942575,-9.9324462473463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnPt5_relaxed.cif,-0.40953138,LiZnPt5,12.0,0.0
InvDesFlow-AL-DPO,MnH3F6_relaxed.cif,1.0001048,-2.539109844771874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnH3F6_relaxed.cif,-2.1582634,MnH3F6,1.1,0.3
InvDesFlow-AL-DPO,Mg8H6PdPtRh2_relaxed.cif,0.00044688955,-1.5358920653364383,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg8H6PdPtRh2_relaxed.cif,-0.4691536,Mg8H6PdPtRh2,2.3333333333333335,1.1055415967851332
InvDesFlow-AL-DPO,MnCoPd2_relaxed.cif,-0.0005636476,-0.0365436081707329,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCoPd2_relaxed.cif,-0.13134858,MnCoPd2,12.0,0.0
InvDesFlow-AL-DPO,LiPr2H6Rh_relaxed.cif,-0.0005861148,-0.3331612400506927,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr2H6Rh_relaxed.cif,-0.6210059,LiPr2H6Rh,3.6,1.9595917942265424
InvDesFlow-AL-DPO,LiPrBH6_relaxed.cif,0.962397,-3.1671610861230524,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrBH6_relaxed.cif,-0.40131944,LiPrBH6,2.7777777777777777,2.9355210696939795
InvDesFlow-AL-DPO,MgMnAlCo_relaxed.cif,-0.00040642545,-0.0295723866888748,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMnAlCo_relaxed.cif,-0.14457367,MgMnAlCo,7.0,1.0
InvDesFlow-AL-DPO,Mg3(Cd3Rh)2_relaxed.cif,-0.0026944838,-1.370978048714922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3(Cd3Rh)2_relaxed.cif,-0.21274246,Mg3(Cd3Rh)2,7.181818181818182,2.4052284646041735
InvDesFlow-AL-DPO,MgH(N2Cl5)2_relaxed.cif,1.0010065,-0.3716563275524456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgH(N2Cl5)2_relaxed.cif,-0.68973744,MgH(N2Cl5)2,1.4375,0.6091746465505602
InvDesFlow-AL-DPO,LiTm(B2O5)2_relaxed.cif,0.9988831,-0.1048537947155947,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm(B2O5)2_relaxed.cif,-2.6046999,LiTm(B2O5)2,2.375,1.4523687548277813
InvDesFlow-AL-DPO,LiTbTm5NbO12_relaxed.cif,1.0002788,-0.2388184283887967,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbTm5NbO12_relaxed.cif,-3.754448,LiTbTm5NbO12,3.2,1.4
InvDesFlow-AL-DPO,LiLa(DyHg2)2_relaxed.cif,-0.00251415,-9.101605063823225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(DyHg2)2_relaxed.cif,-0.48462543,LiLa(DyHg2)2,7.5,0.5
InvDesFlow-AL-DPO,LiGaRh4_relaxed.cif,-0.0018553808,-0.6963836047415578,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaRh4_relaxed.cif,-0.3371193,LiGaRh4,10.666666666666666,1.4907119849998596
InvDesFlow-AL-DPO,LiZrTiNbH8_relaxed.cif,-0.0020517148,-4.311718474029884e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrTiNbH8_relaxed.cif,-0.48890215,LiZrTiNbH8,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,LiZnGaFe_relaxed.cif,-0.0025257096,-1.751301091410569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnGaFe_relaxed.cif,-0.10512392,LiZnGaFe,8.0,0.0
InvDesFlow-AL-DPO,Na(InPb)2_relaxed.cif,-0.000942532,-6.401094974687886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(InPb)2_relaxed.cif,-0.088571556,Na(InPb)2,8.2,3.3105890714493698
InvDesFlow-AL-DPO,LiZn17_relaxed.cif,-0.0011587366,-9.55065040327657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn17_relaxed.cif,-0.05792205,LiZn17,10.444444444444445,1.6740576859243737
InvDesFlow-AL-DPO,LiLa(CePt2)2_relaxed.cif,-0.0006389618,-0.7771035781895052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(CePt2)2_relaxed.cif,-1.0177312,LiLa(CePt2)2,6.5,1.5
InvDesFlow-AL-DPO,LiMnAu_relaxed.cif,-0.000542406,-0.5338425351283922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnAu_relaxed.cif,-0.15029559,LiMnAu,8.0,0.0
InvDesFlow-AL-DPO,LiYRh2_relaxed.cif,-0.00063417107,-9.168505477120964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYRh2_relaxed.cif,-0.5006583,LiYRh2,8.0,0.0
InvDesFlow-AL-DPO,LiNdY2_relaxed.cif,-0.0021510348,-0.0389642101703015,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdY2_relaxed.cif,0.028289467,LiNdY2,12.0,0.0
InvDesFlow-AL-DPO,LuZnSb2_relaxed.cif,-0.0022469088,-1.1712106605908106,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuZnSb2_relaxed.cif,-0.389162,LuZnSb2,4.0,0.0
InvDesFlow-AL-DPO,MgCu5_relaxed.cif,-0.00046809018,-1.053252935178908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCu5_relaxed.cif,-0.0645697,MgCu5,12.0,0.0
InvDesFlow-AL-DPO,LiWN2_relaxed.cif,-0.00077364966,-1.8009566329752148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiWN2_relaxed.cif,-0.8710257,LiWN2,6.0,0.0
InvDesFlow-AL-DPO,Mg5Ni12Pt_relaxed.cif,-3.503263e-05,-0.017160090463505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Ni12Pt_relaxed.cif,-0.2571513,Mg5Ni12Pt,8.166666666666666,1.922093765778466
InvDesFlow-AL-DPO,LiZr2Zn_relaxed.cif,-0.0012274086,-1.2212475052401996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZr2Zn_relaxed.cif,-0.10323776,LiZr2Zn,8.0,0.0
InvDesFlow-AL-DPO,MnZnOsAu_relaxed.cif,-0.0018583611,-0.0497286836777824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZnOsAu_relaxed.cif,0.19796115,MnZnOsAu,8.75,2.384848003542364
InvDesFlow-AL-DPO,LiTbEuGa_relaxed.cif,-0.00033843517,-8.528374041594063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbEuGa_relaxed.cif,-0.32598594,LiTbEuGa,8.0,0.0
InvDesFlow-AL-DPO,LiTiZnIr_relaxed.cif,-0.0017111003,-1.0715645591580077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiZnIr_relaxed.cif,-0.46525347,LiTiZnIr,8.0,0.0
InvDesFlow-AL-DPO,LiMgPt2N_relaxed.cif,-0.001728721,-1.7211986232494922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgPt2N_relaxed.cif,-0.4792106,LiMgPt2N,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiMgCd9_relaxed.cif,-0.0018253028,-0.0805741197647441,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgCd9_relaxed.cif,-0.10842273,LiMgCd9,11.727272727272727,0.616575453011388
InvDesFlow-AL-DPO,LiNd(AsIr)2_relaxed.cif,-0.00036546588,7.156332140175784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd(AsIr)2_relaxed.cif,-0.77749,LiNd(AsIr)2,5.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,MnNiSnHIr_relaxed.cif,-0.0015976354,-4.8324033766827924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNiSnHIr_relaxed.cif,-0.16844279,MnNiSnHIr,4.8,3.919183588453085
InvDesFlow-AL-DPO,MgSc2PdRh2_relaxed.cif,-0.000864625,4.1338606471437486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc2PdRh2_relaxed.cif,-0.8930174,MgSc2PdRh2,8.0,0.0
InvDesFlow-AL-DPO,MgGaPbF6_relaxed.cif,1.0001334,-11.174584844007214,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGaPbF6_relaxed.cif,-3.0212448,MgGaPbF6,3.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,LiMn3OF7_relaxed.cif,1.0003068,-0.1674671688739109,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn3OF7_relaxed.cif,-2.735847,LiMn3OF7,2.9166666666666665,1.0374916331657278
InvDesFlow-AL-DPO,LiEr4HgTe4_relaxed.cif,0.9989978,-0.009100172758492,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEr4HgTe4_relaxed.cif,-1.2799937,LiEr4HgTe4,6.0,0.0
InvDesFlow-AL-DPO,LiMgAlHg_relaxed.cif,-0.002368398,-1.405151137090261,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgAlHg_relaxed.cif,-0.19621572,LiMgAlHg,8.0,0.0
InvDesFlow-AL-DPO,LiHoLuRu_relaxed.cif,-0.0010017939,-7.57520835999436e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoLuRu_relaxed.cif,-0.31727052,LiHoLuRu,8.0,0.0
InvDesFlow-AL-DPO,LiPt2Pb_relaxed.cif,-0.0005908534,-1.3128643235884636e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPt2Pb_relaxed.cif,-0.34163088,LiPt2Pb,12.0,0.0
InvDesFlow-AL-DPO,Mg(Ru2O5)2_relaxed.cif,-0.0019007511,-0.1666658508112917,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(Ru2O5)2_relaxed.cif,-1.563623,Mg(Ru2O5)2,3.4,1.254325848148452
InvDesFlow-AL-DPO,LiLa4Ce(NdSe4)2_relaxed.cif,1.0011675,-1.182999614296209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa4Ce(NdSe4)2_relaxed.cif,-2.1164975,LiLa4Ce(NdSe4)2,6.0,0.0
InvDesFlow-AL-DPO,Mg5Fe(SbO6)2_relaxed.cif,0.9995111,-0.164403437011752,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Fe(SbO6)2_relaxed.cif,-2.3592482,Mg5Fe(SbO6)2,3.6,1.0677078252031311
InvDesFlow-AL-DPO,LiSiAg2_relaxed.cif,-0.00031721592,-5.971983074549228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSiAg2_relaxed.cif,-0.14831597,LiSiAg2,8.0,0.0
InvDesFlow-AL-DPO,LiMgCd2Cu_relaxed.cif,-0.0009097606,-1.0704501523293566,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgCd2Cu_relaxed.cif,-0.13047066,LiMgCd2Cu,7.2,1.7204650534085253
InvDesFlow-AL-DPO,LiPrPt_relaxed.cif,-0.001077123,-1.0189552576944217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrPt_relaxed.cif,-0.77870107,LiPrPt,8.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,Na(NiAs)2_relaxed.cif,-0.0011306033,-1.191053768010552e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(NiAs)2_relaxed.cif,-0.37444693,Na(NiAs)2,6.4,4.800000000000001
InvDesFlow-AL-DPO,LiInRh2_relaxed.cif,-0.0022952966,-1.199635108299755e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInRh2_relaxed.cif,-0.38850516,LiInRh2,8.0,0.0
InvDesFlow-AL-DPO,LiH7N2O5F3_relaxed.cif,1.0007606,-1.338616867390294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH7N2O5F3_relaxed.cif,-1.3824939,LiH7N2O5F3,1.3888888888888888,0.7556372504853024
InvDesFlow-AL-DPO,LiMgSc2(AgHg)2_relaxed.cif,-0.0020504147,-0.0388393680587143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgSc2(AgHg)2_relaxed.cif,-0.3390718,LiMgSc2(AgHg)2,8.0,0.0
InvDesFlow-AL-DPO,LiTmHg_relaxed.cif,-0.002419494,-6.215596682097472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmHg_relaxed.cif,-0.33822113,LiTmHg,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,MgIn4SnPb4_relaxed.cif,-0.0007454902,-5.293305800442337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn4SnPb4_relaxed.cif,-0.026433319,MgIn4SnPb4,12.0,0.0
InvDesFlow-AL-DPO,LiNdTl5_relaxed.cif,0.00074358284,-1.5635500207785835,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdTl5_relaxed.cif,-0.263362,LiNdTl5,6.285714285714286,3.989782869648269
InvDesFlow-AL-DPO,LiYbScRh_relaxed.cif,-0.00090708584,-8.303880818587632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYbScRh_relaxed.cif,-0.46965915,LiYbScRh,8.0,0.0
InvDesFlow-AL-DPO,MgTlCdAg_relaxed.cif,-7.9497695e-06,-1.5578226287694228,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlCdAg_relaxed.cif,-0.061338037,MgTlCdAg,10.0,0.0
InvDesFlow-AL-DPO,LiTb2MgHg4_relaxed.cif,-0.0025702678,-7.384042378180269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb2MgHg4_relaxed.cif,-0.43600205,LiTb2MgHg4,7.5,0.5
InvDesFlow-AL-DPO,MgTl(InPb)2_relaxed.cif,-0.00037578493,-0.6719659028014565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl(InPb)2_relaxed.cif,0.0010101795,MgTl(InPb)2,8.0,0.0
InvDesFlow-AL-DPO,Lu2MnTePbS6_relaxed.cif,1.00054,-0.1250865964948579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2MnTePbS6_relaxed.cif,-1.4447012,Lu2MnTePbS6,2.8181818181818183,1.6958871005616027
InvDesFlow-AL-DPO,MoSe2_relaxed.cif,0.9494169,-0.1890241365107889,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoSe2_relaxed.cif,-0.9374813,MoSe2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,MgH(CO3)3_relaxed.cif,0.99971044,-0.46592135741088,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgH(CO3)3_relaxed.cif,-1.6969646,MgH(CO3)3,1.6428571428571428,1.0424656799518874
InvDesFlow-AL-DPO,MgHgMo3O11_relaxed.cif,0.99985695,-1.0164347360951256,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgHgMo3O11_relaxed.cif,-1.9816327,MgHgMo3O11,1.875,0.9921567416492215
InvDesFlow-AL-DPO,MgOsRh2_relaxed.cif,-0.0016229004,-0.08668450397519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgOsRh2_relaxed.cif,-0.194178,MgOsRh2,12.0,0.0
InvDesFlow-AL-DPO,Mn2VZn5Co3_relaxed.cif,-0.0023117773,-1.016992628563169,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2VZn5Co3_relaxed.cif,-0.069608636,Mn2VZn5Co3,5.636363636363637,3.1413004623947263
InvDesFlow-AL-DPO,LiNO4F3_relaxed.cif,0.9978087,-0.4727651170755162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNO4F3_relaxed.cif,-1.1517477,LiNO4F3,1.5555555555555556,0.6849348892187752
InvDesFlow-AL-DPO,Mn2N_relaxed.cif,-0.0020572431,-1.4401995687544104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2N_relaxed.cif,-0.34054357,Mn2N,3.3333333333333335,0.9428090415820634
InvDesFlow-AL-DPO,LiLaAgAs2_relaxed.cif,-0.0015936494,-0.0332866077879299,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaAgAs2_relaxed.cif,-0.86112857,LiLaAgAs2,6.8,1.469693845669907
InvDesFlow-AL-DPO,MnTlBr6_relaxed.cif,0.9982401,-0.2400307165496659,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTlBr6_relaxed.cif,-1.022535,MnTlBr6,2.5,2.6457513110645907
InvDesFlow-AL-DPO,MgMn2O4_relaxed.cif,0.9983113,-0.4918759833830933,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMn2O4_relaxed.cif,-2.299961,MgMn2O4,3.5714285714285716,0.9035079029052513
InvDesFlow-AL-DPO,LuRh5_relaxed.cif,-0.0021155253,-1.82610566205902,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuRh5_relaxed.cif,-0.33477545,LuRh5,7.0,1.0
InvDesFlow-AL-DPO,MgZn3Rh4_relaxed.cif,-0.000512518,-3.3530616586251336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn3Rh4_relaxed.cif,-0.4579791,MgZn3Rh4,8.0,0.0
InvDesFlow-AL-DPO,LiLaAl3_relaxed.cif,-0.0007066801,-1.2948224410036965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaAl3_relaxed.cif,-0.35253483,LiLaAl3,6.8,3.7629775444453557
InvDesFlow-AL-DPO,LiGa(PO4)2_relaxed.cif,0.9978843,-0.6638390479110565,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa(PO4)2_relaxed.cif,-2.3580308,LiGa(PO4)2,2.1666666666666665,1.724013405464767
InvDesFlow-AL-DPO,LiZnCuAg_relaxed.cif,-0.0011669099,-0.0141736070569078,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnCuAg_relaxed.cif,-0.15552333,LiZnCuAg,12.0,0.0
InvDesFlow-AL-DPO,Na2AuI4_relaxed.cif,0.9980439,-0.0301947224650954,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AuI4_relaxed.cif,-0.9296863,Na2AuI4,2.5714285714285716,1.6781914463529615
InvDesFlow-AL-DPO,Na(La2Ni)3_relaxed.cif,-0.00088400766,-0.0222608982292274,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(La2Ni)3_relaxed.cif,-0.20857506,Na(La2Ni)3,3.2,1.6613247725836149
InvDesFlow-AL-DPO,Na11Sr2SnH2_relaxed.cif,-0.002679117,-0.4664252063691244,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na11Sr2SnH2_relaxed.cif,-0.13854054,Na11Sr2SnH2,3.75,3.010398644698074
InvDesFlow-AL-DPO,MgCu3Se4_relaxed.cif,0.99813867,-0.0712772177741682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCu3Se4_relaxed.cif,-0.47611028,MgCu3Se4,4.25,0.9682458365518543
InvDesFlow-AL-DPO,LiMnO3_relaxed.cif,0.9975115,-3.463386309885466e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnO3_relaxed.cif,-1.7546563,LiMnO3,3.6,1.2
InvDesFlow-AL-DPO,LiTmCd2_relaxed.cif,-0.0036413744,-0.8219373435733873,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmCd2_relaxed.cif,-0.29469198,LiTmCd2,7.0,3.3166247903554
InvDesFlow-AL-DPO,Mn4AgF12_relaxed.cif,1.0027392,-0.0417830671221903,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4AgF12_relaxed.cif,-2.608046,Mn4AgF12,2.411764705882353,1.8489686641766718
InvDesFlow-AL-DPO,LiNbAl2(ZnCo)2_relaxed.cif,7.9553574e-05,-2.0919448246892536,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNbAl2(ZnCo)2_relaxed.cif,-0.20658505,LiNbAl2(ZnCo)2,8.125,1.165922381636102
InvDesFlow-AL-DPO,MgGaPdPt_relaxed.cif,0.00021420047,-1.355846948509294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGaPdPt_relaxed.cif,-0.74810576,MgGaPdPt,12.0,0.0
InvDesFlow-AL-DPO,MnGa(Pd3Rh)2_relaxed.cif,-0.0006876737,-9.456801094862609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGa(Pd3Rh)2_relaxed.cif,-0.25564447,MnGa(Pd3Rh)2,10.6,1.2806248474865698
InvDesFlow-AL-DPO,LiTm2Ni_relaxed.cif,-0.0004187636,-1.1490393317129545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm2Ni_relaxed.cif,-0.17838386,LiTm2Ni,8.0,0.0
InvDesFlow-AL-DPO,LiSmErIr_relaxed.cif,-0.00096189603,-7.777091144105046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmErIr_relaxed.cif,-0.5171904,LiSmErIr,8.0,0.0
InvDesFlow-AL-DPO,Na2(InPb)3_relaxed.cif,-0.0012038685,-0.0096599687780348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2(InPb)3_relaxed.cif,-0.102361865,Na2(InPb)3,12.0,0.0
InvDesFlow-AL-DPO,LiRe2HF12_relaxed.cif,0.99893427,-0.3426038772780482,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiRe2HF12_relaxed.cif,-2.515125,LiRe2HF12,2.0625,1.5194057226429023
InvDesFlow-AL-DPO,MgAgRhAu_relaxed.cif,0.000586614,-8.00606018394008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAgRhAu_relaxed.cif,-0.32881415,MgAgRhAu,12.0,0.0
InvDesFlow-AL-DPO,LiTiNiO4_relaxed.cif,0.0021538138,-3.793597527088023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiNiO4_relaxed.cif,-2.1835694,LiTiNiO4,4.571428571428571,1.178030178747903
InvDesFlow-AL-DPO,MnBr7_relaxed.cif,0.012936305,-0.3140825307981692,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnBr7_relaxed.cif,-0.8203628,MnBr7,1.75,0.9682458365518543
InvDesFlow-AL-DPO,LiHg4Cl5_relaxed.cif,1.0002065,-1.1389638067874828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg4Cl5_relaxed.cif,-1.0643805,LiHg4Cl5,2.2,0.6
InvDesFlow-AL-DPO,LiTbTmPt_relaxed.cif,-0.0016196296,-7.679443302142293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbTmPt_relaxed.cif,-0.7072308,LiTbTmPt,8.0,0.0
InvDesFlow-AL-DPO,Mn2InIrOs2_relaxed.cif,-0.0022072867,-0.8704767372166056,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2InIrOs2_relaxed.cif,-0.022873312,Mn2InIrOs2,9.333333333333334,2.981423969999719
InvDesFlow-AL-DPO,MgCuAu2_relaxed.cif,-0.000118065625,-6.084030742845386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCuAu2_relaxed.cif,-0.36275637,MgCuAu2,12.0,0.0
InvDesFlow-AL-DPO,LuScCdAu_relaxed.cif,-0.00082275644,-4.96780362958157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuScCdAu_relaxed.cif,-0.5800159,LuScCdAu,8.0,0.0
InvDesFlow-AL-DPO,MgTl5InHg3_relaxed.cif,-0.0008934587,-0.0040511790316224,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl5InHg3_relaxed.cif,-0.04285939,MgTl5InHg3,7.9,2.8442925306655784
InvDesFlow-AL-DPO,LiYTlBr_relaxed.cif,-0.0022007897,-0.1897434505799041,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYTlBr_relaxed.cif,-0.9702743,LiYTlBr,4.5,1.5
InvDesFlow-AL-DPO,LiEr3InPdAu2_relaxed.cif,-0.0008707866,-0.0068643023424818,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEr3InPdAu2_relaxed.cif,-0.77236915,LiEr3InPdAu2,6.125,2.2043990110685496
InvDesFlow-AL-DPO,MnGaRh2_relaxed.cif,-0.0019291937,-1.431947028138771e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGaRh2_relaxed.cif,-0.51039696,MnGaRh2,8.0,0.0
InvDesFlow-AL-DPO,LiIn3_relaxed.cif,-0.0026209392,-0.0166172335839096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn3_relaxed.cif,-0.16545787,LiIn3,11.583333333333334,0.9537935951882998
InvDesFlow-AL-DPO,MoSe2F_relaxed.cif,0.9986601,-1.0593296767812485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoSe2F_relaxed.cif,-1.2374125,MoSe2F,2.0,0.0
InvDesFlow-AL-DPO,Na(Cd5I)3_relaxed.cif,-0.002305761,-0.536643393168043,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(Cd5I)3_relaxed.cif,-0.24766205,Na(Cd5I)3,5.947368421052632,2.1392001508317446
InvDesFlow-AL-DPO,Mn7TlO12_relaxed.cif,0.0036833063,-0.0400521870604211,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn7TlO12_relaxed.cif,-1.8208145,Mn7TlO12,3.1,0.9949874371066201
InvDesFlow-AL-DPO,LiFeRuRh_relaxed.cif,-0.0009038821,-1.0599024338815964e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFeRuRh_relaxed.cif,-0.06785023,LiFeRuRh,8.0,0.0
InvDesFlow-AL-DPO,LiSc2Pd_relaxed.cif,-0.0013876446,-6.344262659150983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc2Pd_relaxed.cif,-0.50726175,LiSc2Pd,8.0,0.0
InvDesFlow-AL-DPO,Na2CuPt4AuO12_relaxed.cif,0.99865925,-0.0244417568704228,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CuPt4AuO12_relaxed.cif,-1.0570121,Na2CuPt4AuO12,3.5,1.2041594578792296
InvDesFlow-AL-DPO,LiGeBiAu2_relaxed.cif,-0.00048451126,-6.538297388908746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGeBiAu2_relaxed.cif,-0.29873592,LiGeBiAu2,6.2,1.8330302779823362
InvDesFlow-AL-DPO,LiHoGe2Ir_relaxed.cif,-5.0056726e-05,-0.2543579479986267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoGe2Ir_relaxed.cif,-0.7286898,LiHoGe2Ir,6.8,4.621688003316537
InvDesFlow-AL-DPO,Na(MnP)2_relaxed.cif,-0.0012734905,-1.7204481248277464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(MnP)2_relaxed.cif,-0.47511566,Na(MnP)2,6.4,4.800000000000001
InvDesFlow-AL-DPO,Na13Hg_relaxed.cif,-0.0001866445,-0.6372303183595377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na13Hg_relaxed.cif,0.012638986,Na13Hg,12.0,0.0
InvDesFlow-AL-DPO,MnHgI4_relaxed.cif,0.9954332,-0.0245548371229049,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnHgI4_relaxed.cif,-0.6047609,MnHgI4,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,Na2AgTe2AuBr14_relaxed.cif,0.9987166,-0.2188264493290422,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AgTe2AuBr14_relaxed.cif,-0.9353967,Na2AgTe2AuBr14,1.9,1.260952021291849
InvDesFlow-AL-DPO,Mn2CrNi6Pt_relaxed.cif,0.00024530292,-0.0482022541452144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2CrNi6Pt_relaxed.cif,-0.1490621,Mn2CrNi6Pt,12.0,0.0
InvDesFlow-AL-DPO,LiInBr3_relaxed.cif,0.9959265,-0.6277902943178895,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInBr3_relaxed.cif,-1.2340678,LiInBr3,4.2,1.469693845669907
InvDesFlow-AL-DPO,LiSe(NF4)2_relaxed.cif,0.9983671,-1.8992933699838508,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSe(NF4)2_relaxed.cif,-1.2945355,LiSe(NF4)2,1.5,0.6454972243679028
InvDesFlow-AL-DPO,LiZn4HgAu5_relaxed.cif,-0.0011926591,-0.030543577257079,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn4HgAu5_relaxed.cif,-0.2126781,LiZn4HgAu5,7.545454545454546,1.7248787237282068
InvDesFlow-AL-DPO,MnPdRuPt_relaxed.cif,-0.0010914095,-0.0658704002483019,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPdRuPt_relaxed.cif,-0.14956911,MnPdRuPt,12.0,0.0
InvDesFlow-AL-DPO,LiMgZnAg_relaxed.cif,-0.0013314076,-2.840635729426768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgZnAg_relaxed.cif,-0.21645051,LiMgZnAg,8.5,0.5
InvDesFlow-AL-DPO,LiLaIn_relaxed.cif,-0.0007479228,-7.045619959829083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaIn_relaxed.cif,-0.38630748,LiLaIn,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Mn5HS8_relaxed.cif,0.0013635159,-0.0380901257670235,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn5HS8_relaxed.cif,-0.8237386,Mn5HS8,3.857142857142857,1.4069796859708719
InvDesFlow-AL-DPO,LiTbYMg3FeH13_relaxed.cif,0.99759126,-0.040972650119337,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbYMg3FeH13_relaxed.cif,-0.49577346,LiTbYMg3FeH13,2.85,1.930673457630782
InvDesFlow-AL-DPO,LiNbH3_relaxed.cif,0.0001536943,-6.9510091082965655,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNbH3_relaxed.cif,-0.2924479,LiNbH3,4.0,1.1832159566199232
InvDesFlow-AL-DPO,MnFe3O4_relaxed.cif,1.0000185,-0.4051937480037944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe3O4_relaxed.cif,-1.6771991,MnFe3O4,4.0,0.0
InvDesFlow-AL-DPO,LiLaBiPd2_relaxed.cif,-0.0016500875,-0.2746536614531564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaBiPd2_relaxed.cif,-0.7428583,LiLaBiPd2,5.4,1.2
InvDesFlow-AL-DPO,MgFeCuNiTe3O13_relaxed.cif,0.9994737,-0.3623069705177625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgFeCuNiTe3O13_relaxed.cif,-1.4701185,MgFeCuNiTe3O13,3.1,1.1789826122551597
InvDesFlow-AL-DPO,LiZnHgPt_relaxed.cif,-0.0019462518,-0.7289772988406095,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnHgPt_relaxed.cif,-0.40650076,LiZnHgPt,8.0,0.0
InvDesFlow-AL-DPO,LuGa2Ge_relaxed.cif,-0.0006733872,-1.1306574206296265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuGa2Ge_relaxed.cif,-0.5045719,LuGa2Ge,12.0,0.0
InvDesFlow-AL-DPO,Na(NiS)2_relaxed.cif,-0.0014061183,-1.4716157940817862,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(NiS)2_relaxed.cif,-0.8779707,Na(NiS)2,4.8,1.6000000000000003
InvDesFlow-AL-DPO,LiEu2CoH6_relaxed.cif,-0.0023864582,-2.3341160641229405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEu2CoH6_relaxed.cif,-0.62529725,LiEu2CoH6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Na(MgTl)4_relaxed.cif,-0.0004518181,-0.6746143588812544,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(MgTl)4_relaxed.cif,-0.042425767,Na(MgTl)4,8.88888888888889,1.1967032904743342
InvDesFlow-AL-DPO,LuBe4Pd_relaxed.cif,-0.0026452616,-0.1778496484982671,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuBe4Pd_relaxed.cif,-0.39101368,LuBe4Pd,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Mg2AgPd6_relaxed.cif,-0.0010797456,-6.915725020168554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2AgPd6_relaxed.cif,-0.4388635,Mg2AgPd6,11.777777777777779,0.41573970964154905
InvDesFlow-AL-DPO,LiTiCdGa4Pb_relaxed.cif,-0.0016061589,-1.1861526635208004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiCdGa4Pb_relaxed.cif,-0.20374104,LiTiCdGa4Pb,10.0,0.0
InvDesFlow-AL-DPO,LiSnHgRh_relaxed.cif,-0.0005907789,-1.0948025217834745,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSnHgRh_relaxed.cif,-0.40029478,LiSnHgRh,8.0,0.0
InvDesFlow-AL-DPO,Na2AlGaSiGe_relaxed.cif,-0.0007175915,-0.123113097555727,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AlGaSiGe_relaxed.cif,-0.12282586,Na2AlGaSiGe,6.0,4.242640687119285
InvDesFlow-AL-DPO,LiSm(SnPd2)2_relaxed.cif,0.0008138269,-5.56835328459124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm(SnPd2)2_relaxed.cif,-0.7483288,LiSm(SnPd2)2,6.5,1.5
InvDesFlow-AL-DPO,Mg3Al5_relaxed.cif,0.0012575723,-1.6692609844048374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Al5_relaxed.cif,0.03400491,Mg3Al5,12.0,0.0
InvDesFlow-AL-DPO,LiNd2HoTe5_relaxed.cif,0.99931395,-0.1156045338382336,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd2HoTe5_relaxed.cif,-1.4712414,LiNd2HoTe5,4.111111111111111,2.6010444246043614
InvDesFlow-AL-DPO,Mg2Tl6Cd2In2HgPb_relaxed.cif,0.00014026836,-5.65312277658326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Tl6Cd2In2HgPb_relaxed.cif,-0.009332553,Mg2Tl6Cd2In2HgPb,6.0,2.390457218668787
InvDesFlow-AL-DPO,LuTlS2_relaxed.cif,1.0011501,-9.511777587282156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuTlS2_relaxed.cif,-1.8041074,LuTlS2,4.5,1.5
InvDesFlow-AL-DPO,MnSnRhAu_relaxed.cif,0.0001385659,-0.0276406338013625,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnSnRhAu_relaxed.cif,-0.20337561,MnSnRhAu,12.0,0.0
InvDesFlow-AL-DPO,NCl_relaxed.cif,0.9343456,-0.48150412950295,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/NCl_relaxed.cif,-0.6971997,NCl,1.0,0.0
InvDesFlow-AL-DPO,Mg2TlCd11Hg3Pb_relaxed.cif,-0.0015346706,-0.1193587496178201,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2TlCd11Hg3Pb_relaxed.cif,-0.054180846,Mg2TlCd11Hg3Pb,7.0,2.3333333333333335
InvDesFlow-AL-DPO,MgSc2Cu_relaxed.cif,-0.0006564446,-0.457282905063741,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc2Cu_relaxed.cif,-0.1221388,MgSc2Cu,6.0,1.4142135623730951
InvDesFlow-AL-DPO,MgZr3Hg4_relaxed.cif,-0.0012028255,-0.42956800822519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZr3Hg4_relaxed.cif,-0.18992627,MgZr3Hg4,10.0,1.7320508075688772
InvDesFlow-AL-DPO,LiGdSe2_relaxed.cif,0.99998474,-7.883780786672864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGdSe2_relaxed.cif,-1.7745367,LiGdSe2,6.0,0.0
InvDesFlow-AL-DPO,MgVZnGaIr4_relaxed.cif,-0.00014758855,-1.180108113740656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgVZnGaIr4_relaxed.cif,-0.44339526,MgVZnGaIr4,8.0,0.0
InvDesFlow-AL-DPO,MoPtRhAu_relaxed.cif,-0.00011635199,-1.3345344251959816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoPtRhAu_relaxed.cif,-0.04110281,MoPtRhAu,12.0,0.0
InvDesFlow-AL-DPO,Lu2NiPd_relaxed.cif,-0.0005726777,-4.584500113335633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2NiPd_relaxed.cif,-0.7162216,Lu2NiPd,8.0,0.0
InvDesFlow-AL-DPO,Mg2NiPt_relaxed.cif,-0.00013984367,-1.5876028813444518,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2NiPt_relaxed.cif,-0.54799986,Mg2NiPt,12.0,0.0
InvDesFlow-AL-DPO,LiZr2Ti2Zn3Ga8_relaxed.cif,-0.0008947179,-0.0112600291781267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZr2Ti2Zn3Ga8_relaxed.cif,-0.38773626,LiZr2Ti2Zn3Ga8,7.3125,1.8614090764794289
InvDesFlow-AL-DPO,MnNi3_relaxed.cif,-0.0005860403,-1.1309529340602017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNi3_relaxed.cif,-0.12203102,MnNi3,12.0,0.0
InvDesFlow-AL-DPO,LiScCdAg_relaxed.cif,-0.0022327565,-0.0532166544291015,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScCdAg_relaxed.cif,-0.27264988,LiScCdAg,8.0,0.0
InvDesFlow-AL-DPO,MgSc2Os_relaxed.cif,-0.0005382113,6.053365025835919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc2Os_relaxed.cif,-0.30022603,MgSc2Os,7.0,3.3166247903554
InvDesFlow-AL-DPO,N4OF13_relaxed.cif,1.0001172,-1.266500290009673,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/N4OF13_relaxed.cif,-0.82966197,N4OF13,1.3333333333333333,0.7453559924999299
InvDesFlow-AL-DPO,MgAgPtAu_relaxed.cif,-0.00058554113,-0.0406929176843313,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAgPtAu_relaxed.cif,-0.46867946,MgAgPtAu,10.0,2.0
InvDesFlow-AL-DPO,Lu3Ni2_relaxed.cif,-0.0010877997,-5.7239902884532793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Ni2_relaxed.cif,-0.42026427,Lu3Ni2,4.4,1.624807680927192
InvDesFlow-AL-DPO,MnAlRh2_relaxed.cif,-0.0015441328,-8.825458964315211e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAlRh2_relaxed.cif,-0.64292777,MnAlRh2,8.0,0.0
InvDesFlow-AL-DPO,Mg(CrSe2)2_relaxed.cif,-0.0058642626,-1.0215262131346297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(CrSe2)2_relaxed.cif,-0.8823681,Mg(CrSe2)2,5.142857142857143,0.8329931278350429
InvDesFlow-AL-DPO,LiYHoRh_relaxed.cif,-0.0014456771,-5.753682959020997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYHoRh_relaxed.cif,-0.49550706,LiYHoRh,8.0,0.0
InvDesFlow-AL-DPO,MgIn8Ga3Hg6Bi_relaxed.cif,-0.002378367,-0.123268493382751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn8Ga3Hg6Bi_relaxed.cif,-0.056272417,MgIn8Ga3Hg6Bi,3.736842105263158,1.6809178339654014
InvDesFlow-AL-DPO,LiHo2ErIn4_relaxed.cif,-0.00043511763,2.2608881156151423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo2ErIn4_relaxed.cif,-0.41542742,LiHo2ErIn4,8.0,0.0
InvDesFlow-AL-DPO,LiGaFe_relaxed.cif,-0.0030445158,-1.797988125278963e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaFe_relaxed.cif,-0.13212915,LiGaFe,8.0,0.0
InvDesFlow-AL-DPO,MgGaCu2O5_relaxed.cif,0.002459474,-0.0459280686983365,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGaCu2O5_relaxed.cif,-1.7135706,MgGaCu2O5,3.2777777777777777,0.7307192465536614
InvDesFlow-AL-DPO,LiYEr4TmScSe8_relaxed.cif,0.0034897774,7.025013972308865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYEr4TmScSe8_relaxed.cif,-1.9269286,LiYEr4TmScSe8,6.0,0.0
InvDesFlow-AL-DPO,LiHg3O4_relaxed.cif,0.0011237077,-0.215677778036036,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg3O4_relaxed.cif,-0.8465513,LiHg3O4,2.5,1.5
InvDesFlow-AL-DPO,LuSnRh2_relaxed.cif,7.496029e-05,-0.2927088191475309,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuSnRh2_relaxed.cif,-0.85158503,LuSnRh2,7.0,0.7071067811865476
InvDesFlow-AL-DPO,LiV2CrO8_relaxed.cif,1.0010042,-1.8039800475841,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiV2CrO8_relaxed.cif,-2.1714828,LiV2CrO8,2.8333333333333335,1.674979270186815
InvDesFlow-AL-DPO,LiY2Pd_relaxed.cif,-0.00051974505,-1.2839630440194966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY2Pd_relaxed.cif,-0.4599417,LiY2Pd,8.0,0.0
InvDesFlow-AL-DPO,Mn3CuBr6_relaxed.cif,1.0004668,-0.0585342939623547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3CuBr6_relaxed.cif,-0.65348285,Mn3CuBr6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,LiGa5Rh3_relaxed.cif,-0.0015821941,-0.0697228227810779,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa5Rh3_relaxed.cif,-0.5708746,LiGa5Rh3,8.777777777777779,2.042752923427804
InvDesFlow-AL-DPO,Mn2Tl5As2Se11_relaxed.cif,0.9999758,-0.325142760673754,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Tl5As2Se11_relaxed.cif,-0.34129402,Mn2Tl5As2Se11,2.45,1.5321553446044562
InvDesFlow-AL-DPO,LiTbScIn_relaxed.cif,-0.0025394969,-9.486102745851225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbScIn_relaxed.cif,-0.26208246,LiTbScIn,12.0,0.0
InvDesFlow-AL-DPO,LiHoZnCu2_relaxed.cif,-0.0010250211,-0.9620124537859378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoZnCu2_relaxed.cif,-0.24787444,LiHoZnCu2,6.8,1.469693845669907
InvDesFlow-AL-DPO,MnAgHICl5_relaxed.cif,1.0001125,-0.162679664381121,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAgHICl5_relaxed.cif,-0.9375268,MnAgHICl5,1.6666666666666667,1.0540925533894596
InvDesFlow-AL-DPO,MnCdAgCl6_relaxed.cif,1.0006523,-0.4900849077604335,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCdAgCl6_relaxed.cif,-1.254593,MnCdAgCl6,2.4444444444444446,1.6405358955814888
InvDesFlow-AL-DPO,LuNiH_relaxed.cif,-0.0020833649,-0.9169105447754498,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuNiH_relaxed.cif,-0.5537878,LuNiH,2.6666666666666665,0.9428090415820634
InvDesFlow-AL-DPO,LiMg7Ga2_relaxed.cif,-0.00021988526,-1.122156807297442,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg7Ga2_relaxed.cif,-0.108540684,LiMg7Ga2,7.8,0.39999999999999997
InvDesFlow-AL-DPO,MgP(H3O4)2_relaxed.cif,0.9977962,-0.6397733683720191,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgP(H3O4)2_relaxed.cif,-1.7556171,MgP(H3O4)2,1.6875,1.1021995055342748
InvDesFlow-AL-DPO,MgFePtRh_relaxed.cif,-0.00012892485,7.322084779181028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgFePtRh_relaxed.cif,-0.46111205,MgFePtRh,8.0,0.0
InvDesFlow-AL-DPO,MgTlHF5_relaxed.cif,0.9999789,-9.42800424965616,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlHF5_relaxed.cif,-2.6945114,MgTlHF5,2.125,1.6909686573085854
InvDesFlow-AL-DPO,MgTi2Cd_relaxed.cif,-0.0011030063,-9.451967379044424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTi2Cd_relaxed.cif,0.009548292,MgTi2Cd,8.0,0.0
InvDesFlow-AL-DPO,Mg2TiRh_relaxed.cif,0.0005361028,-6.096690811306266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2TiRh_relaxed.cif,-0.36646837,Mg2TiRh,8.0,0.0
InvDesFlow-AL-DPO,Mn4SnRu_relaxed.cif,-0.0018106923,-9.918996911725385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn4SnRu_relaxed.cif,-0.042346627,Mn4SnRu,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,LiGaHgBiS4_relaxed.cif,0.99938095,-1.9455342609694364,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaHgBiS4_relaxed.cif,-0.8675233,LiGaHgBiS4,3.0,1.0
InvDesFlow-AL-DPO,LiSm2Dy4Se9_relaxed.cif,0.99882424,-0.074103810096498,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm2Dy4Se9_relaxed.cif,-1.9684924,LiSm2Dy4Se9,4.75,1.4361406616345072
InvDesFlow-AL-DPO,LuSiGe_relaxed.cif,4.5068562e-05,-7.154779412700762e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuSiGe_relaxed.cif,-0.56541276,LuSiGe,5.333333333333333,3.39934634239519
InvDesFlow-AL-DPO,LiSm(GaPd2)2_relaxed.cif,-0.0007021241,-6.218233934638195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm(GaPd2)2_relaxed.cif,-0.77064013,LiSm(GaPd2)2,6.5,1.5
InvDesFlow-AL-DPO,Mn3Ga_relaxed.cif,-0.0024173856,-1.1202564927903934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3Ga_relaxed.cif,-0.034187824,Mn3Ga,12.0,0.0
InvDesFlow-AL-DPO,LiNbCoRh_relaxed.cif,-0.000724867,-1.1709801492917958e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNbCoRh_relaxed.cif,-0.2946027,LiNbCoRh,8.0,0.0
InvDesFlow-AL-DPO,LiZrGaFe_relaxed.cif,-0.0014224052,-1.164806254545563e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrGaFe_relaxed.cif,-0.26143736,LiZrGaFe,8.0,0.0
InvDesFlow-AL-DPO,MnPd8Pt2W_relaxed.cif,0.00030686706,-7.97626254108895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPd8Pt2W_relaxed.cif,-0.18517701,MnPd8Pt2W,12.0,0.0
InvDesFlow-AL-DPO,MnIrRu2_relaxed.cif,-0.0017979257,-7.296031251898469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnIrRu2_relaxed.cif,-0.14525476,MnIrRu2,12.0,0.0
InvDesFlow-AL-DPO,LiLu2Ru_relaxed.cif,-0.0013679974,5.1321108613069975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLu2Ru_relaxed.cif,-0.3495144,LiLu2Ru,8.0,0.0
InvDesFlow-AL-DPO,LiInHg4_relaxed.cif,-0.003511738,-0.0166255904661883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInHg4_relaxed.cif,-0.1650189,LiInHg4,6.333333333333333,2.1343747458109497
InvDesFlow-AL-DPO,Na(CdSn)6_relaxed.cif,-0.0008368343,-0.175637213118087,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(CdSn)6_relaxed.cif,-0.035956666,Na(CdSn)6,4.923076923076923,1.4915938022819475
InvDesFlow-AL-DPO,LuMnPd2_relaxed.cif,-0.000910718,-0.8684684623106484,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuMnPd2_relaxed.cif,-0.6561067,LuMnPd2,12.0,0.0
InvDesFlow-AL-DPO,Mg2CuAu5_relaxed.cif,0.00018344074,-9.230556183581093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2CuAu5_relaxed.cif,-0.39751333,Mg2CuAu5,12.0,0.0
InvDesFlow-AL-DPO,LiNdCdGa2_relaxed.cif,-0.0014253929,-7.94727578975183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdCdGa2_relaxed.cif,-0.4976985,LiNdCdGa2,5.2,5.5641710972974225
InvDesFlow-AL-DPO,Mg7Al5_relaxed.cif,0.0004444942,-1.524654837417764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg7Al5_relaxed.cif,0.015670434,Mg7Al5,12.0,0.0
InvDesFlow-AL-DPO,Lu2CBr_relaxed.cif,-0.0014473796,-1.7540597964721772e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2CBr_relaxed.cif,-1.1559542,Lu2CBr,4.5,1.5
InvDesFlow-AL-DPO,Mn2CrCoH_relaxed.cif,-0.0021782294,5.866191010547609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2CrCoH_relaxed.cif,-0.026480123,Mn2CrCoH,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiZnRhW_relaxed.cif,-0.0014247634,-9.453734175647585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnRhW_relaxed.cif,0.13142368,LiZnRhW,8.0,0.0
InvDesFlow-AL-DPO,Mg(InPb)3_relaxed.cif,-0.00070690364,-0.0082957897861813,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(InPb)3_relaxed.cif,-0.010361165,Mg(InPb)3,12.0,0.0
InvDesFlow-AL-DPO,LiTlCuF3_relaxed.cif,0.99951446,-0.1815655130204883,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlCuF3_relaxed.cif,-2.1285584,LiTlCuF3,2.3333333333333335,0.9428090415820634
InvDesFlow-AL-DPO,Lu2ZnRe3_relaxed.cif,-0.0013493039,-1.3659919744218166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2ZnRe3_relaxed.cif,-0.29622185,Lu2ZnRe3,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,LiMnCu4GeO11_relaxed.cif,0.00024987757,-0.1001219531908582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnCu4GeO11_relaxed.cif,-1.2336318,LiMnCu4GeO11,2.9444444444444446,0.9702360664762767
InvDesFlow-AL-DPO,LiTl2O4_relaxed.cif,-0.0020095892,-8.914875014793886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2O4_relaxed.cif,-1.3013054,LiTl2O4,4.571428571428571,0.9035079029052514
InvDesFlow-AL-DPO,Mn3Cu_relaxed.cif,-0.002383545,-8.766624466238995e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3Cu_relaxed.cif,0.067506164,Mn3Cu,12.0,0.0
InvDesFlow-AL-DPO,Lu(CoP)2_relaxed.cif,-0.00048163533,-1.721310485014977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu(CoP)2_relaxed.cif,-0.99917483,Lu(CoP)2,4.4,0.7999999999999999
InvDesFlow-AL-DPO,Na(DyPb)2_relaxed.cif,-0.0012376979,-6.183570076113594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(DyPb)2_relaxed.cif,-0.42953217,Na(DyPb)2,6.8,1.9390719429665317
InvDesFlow-AL-DPO,MnBr2Cl3_relaxed.cif,0.9970733,-1.8350444508429344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnBr2Cl3_relaxed.cif,-1.0944417,MnBr2Cl3,2.3333333333333335,1.6996731711975952
InvDesFlow-AL-DPO,LuCoSi2Ru_relaxed.cif,-0.00033756346,-0.0412483941059658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCoSi2Ru_relaxed.cif,-0.8268372,LuCoSi2Ru,6.8,4.621688003316537
InvDesFlow-AL-DPO,Lu2HgS_relaxed.cif,-0.0016505532,-4.459477373606083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2HgS_relaxed.cif,-1.3240075,Lu2HgS,4.5,1.5
InvDesFlow-AL-DPO,MgAlTlPb_relaxed.cif,-0.0003689006,-0.3984828672104486,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAlTlPb_relaxed.cif,0.16012436,MgAlTlPb,12.0,0.0
InvDesFlow-AL-DPO,Mo3WSeS7_relaxed.cif,0.98740673,-0.2030052398284855,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mo3WSeS7_relaxed.cif,-1.1380439,Mo3WSeS7,4.0,1.4142135623730951
InvDesFlow-AL-DPO,MgZr2Hg3_relaxed.cif,-0.0013793558,-0.0178976080666681,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZr2Hg3_relaxed.cif,-0.19155076,MgZr2Hg3,7.5,1.5
InvDesFlow-AL-DPO,Mn5CrO10_relaxed.cif,0.9869994,-0.1989042608045728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn5CrO10_relaxed.cif,-1.892488,Mn5CrO10,2.9375,1.2975337182516684
InvDesFlow-AL-DPO,MgTe_relaxed.cif,0.99822795,2.7151366517494528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTe_relaxed.cif,-0.827072,MgTe,6.0,0.0
InvDesFlow-AL-DPO,Mg6ScTlCd4_relaxed.cif,-0.00060862675,-0.6610199073506154,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6ScTlCd4_relaxed.cif,-0.09229956,Mg6ScTlCd4,7.083333333333333,3.6846151615723577
InvDesFlow-AL-DPO,Na2Cu3Br10_relaxed.cif,0.9985088,-0.0202517437493579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cu3Br10_relaxed.cif,-0.8596319,Na2Cu3Br10,2.1333333333333333,1.5434449203720302
InvDesFlow-AL-DPO,LiZnCrO4_relaxed.cif,0.99857557,-0.1113628110244818,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnCrO4_relaxed.cif,-1.9536133,LiZnCrO4,2.2857142857142856,1.4846149779161804
InvDesFlow-AL-DPO,MgBi2Os2O9_relaxed.cif,1.7464161e-05,-0.0404954239858018,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgBi2Os2O9_relaxed.cif,-1.750346,MgBi2Os2O9,2.7142857142857144,1.6659862556700857
InvDesFlow-AL-DPO,LiTl4Hg2Pt3_relaxed.cif,-0.0021317936,-0.0287140108325944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl4Hg2Pt3_relaxed.cif,-0.16049482,LiTl4Hg2Pt3,6.6,1.6852299546352716
InvDesFlow-AL-DPO,Mg2Ir_relaxed.cif,0.0006779693,-1.6916596281176436e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Ir_relaxed.cif,-0.36288634,Mg2Ir,8.666666666666666,1.247219128924647
InvDesFlow-AL-DPO,MgZrHg2_relaxed.cif,-0.0014922805,-8.314913876356843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZrHg2_relaxed.cif,-0.24169534,MgZrHg2,8.0,0.0
InvDesFlow-AL-DPO,LiPrDyHoTl4_relaxed.cif,-0.00088911504,-0.0113339977889826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrDyHoTl4_relaxed.cif,-0.3445909,LiPrDyHoTl4,7.875,0.33071891388307384
InvDesFlow-AL-DPO,LiPrHoCl8_relaxed.cif,1.0014107,-3.982040276466882,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrHoCl8_relaxed.cif,-2.5141654,LiPrHoCl8,3.0,1.651445647689541
InvDesFlow-AL-DPO,LiTmAgAu_relaxed.cif,-0.0010558292,-0.5719703605963236,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmAgAu_relaxed.cif,-0.5259263,LiTmAgAu,8.0,0.0
InvDesFlow-AL-DPO,Lu2ZnCo_relaxed.cif,-0.0015682243,-9.130750714895545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2ZnCo_relaxed.cif,-0.33702478,Lu2ZnCo,9.0,1.7320508075688772
InvDesFlow-AL-DPO,MnNiPt2_relaxed.cif,-0.0011410192,-1.0166471587087885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNiPt2_relaxed.cif,-0.2881683,MnNiPt2,12.0,0.0
InvDesFlow-AL-DPO,MgHg7_relaxed.cif,-0.00060361624,-0.3098592123618724,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgHg7_relaxed.cif,-0.08679043,MgHg7,6.75,2.436698586202241
InvDesFlow-AL-DPO,LiEuMn3HF12_relaxed.cif,0.99867916,-0.0664434615193759,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuMn3HF12_relaxed.cif,-3.0101025,LiEuMn3HF12,2.2777777777777777,1.5204369092671122
InvDesFlow-AL-DPO,MgH7NO3_relaxed.cif,0.9985571,-1.516345862939341,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgH7NO3_relaxed.cif,-1.3604503,MgH7NO3,1.4166666666666667,0.9537935951882996
InvDesFlow-AL-DPO,MnZn4GaCu2NiIrPd_relaxed.cif,-0.0007337555,-0.0357889212007014,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZn4GaCu2NiIrPd_relaxed.cif,-0.25304297,MnZn4GaCu2NiIrPd,7.818181818181818,2.289032420366213
InvDesFlow-AL-DPO,LiTb3Sm3S8_relaxed.cif,0.002011381,-1.0925784404752669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb3Sm3S8_relaxed.cif,-2.291418,LiTb3Sm3S8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,LiPrY2TlIn2_relaxed.cif,-0.0006984845,-0.0391769804112582,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrY2TlIn2_relaxed.cif,-0.399714,LiPrY2TlIn2,7.0,2.32992949004287
InvDesFlow-AL-DPO,Mg5CuHg3Pd_relaxed.cif,3.9294362e-05,-7.353055925124883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5CuHg3Pd_relaxed.cif,-0.30182585,Mg5CuHg3Pd,9.2,1.469693845669907
InvDesFlow-AL-DPO,LiPr(InPd2)2_relaxed.cif,-0.0010287762,-6.711564239591343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(InPd2)2_relaxed.cif,-0.69499445,LiPr(InPd2)2,6.5,1.5
InvDesFlow-AL-DPO,LiReSi13Ni_relaxed.cif,-0.00010126829,-0.8771263364376617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiReSi13Ni_relaxed.cif,0.014134839,LiReSi13Ni,5.375,1.5761900266148114
InvDesFlow-AL-DPO,MgTl5CdInPb_relaxed.cif,-0.0015236363,-0.3044243940825505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl5CdInPb_relaxed.cif,-0.0022552162,MgTl5CdInPb,10.222222222222221,2.3934065809486684
InvDesFlow-AL-DPO,MgScCuRh_relaxed.cif,-0.0005186461,-1.0986108108237705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScCuRh_relaxed.cif,-0.5480184,MgScCuRh,8.0,0.0
InvDesFlow-AL-DPO,LiSm(TmAu2)2_relaxed.cif,-0.0004371144,-0.8261568490855365,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm(TmAu2)2_relaxed.cif,-0.8089869,LiSm(TmAu2)2,6.0,2.179449471770337
InvDesFlow-AL-DPO,LiSn5Pb2_relaxed.cif,0.00089661404,-0.0022364406525888,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSn5Pb2_relaxed.cif,-0.055973962,LiSn5Pb2,10.5,2.345207879911715
InvDesFlow-AL-DPO,LuZnCdAu_relaxed.cif,-0.0009991564,-6.797626358048041e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuZnCdAu_relaxed.cif,-0.4861955,LuZnCdAu,8.0,0.0
InvDesFlow-AL-DPO,LiLa(GaAu2)2_relaxed.cif,-4.87864e-05,-5.5584294525651386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(GaAu2)2_relaxed.cif,-0.58480066,LiLa(GaAu2)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,MnGaPd9_relaxed.cif,0.00016831979,-7.591375128554793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGaPd9_relaxed.cif,-0.30515996,MnGaPd9,12.0,0.0
InvDesFlow-AL-DPO,MnCrNi2(H2Pd)4_relaxed.cif,0.00050701946,-3.0070889725513174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCrNi2(H2Pd)4_relaxed.cif,-0.11358042,MnCrNi2(H2Pd)4,3.25,1.6393596310755
InvDesFlow-AL-DPO,LiHg5_relaxed.cif,-0.0036152154,-0.067490969176877,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg5_relaxed.cif,-0.16242161,LiHg5,7.666666666666667,1.9720265943665387
InvDesFlow-AL-DPO,Na(AsPt)2_relaxed.cif,-0.003089726,-1.7064645215841905,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(AsPt)2_relaxed.cif,-0.42952093,Na(AsPt)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,MgSiNi_relaxed.cif,0.00012459606,-6.653825190191648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSiNi_relaxed.cif,-0.44969648,MgSiNi,5.666666666666667,2.357022603955158
InvDesFlow-AL-DPO,Mn2Os6C_relaxed.cif,-0.0026372299,-0.3443662215047309,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Os6C_relaxed.cif,0.042201743,Mn2Os6C,3.3333333333333335,3.39934634239519
InvDesFlow-AL-DPO,LiTlZnCd_relaxed.cif,-0.0028738976,-1.7422180343878682,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlZnCd_relaxed.cif,-0.14721292,LiTlZnCd,10.0,0.0
InvDesFlow-AL-DPO,LiHo2ZnInSn_relaxed.cif,-0.00021780282,-1.3528209034082037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo2ZnInSn_relaxed.cif,-0.5095663,LiHo2ZnInSn,5.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,LuBPt2Rh_relaxed.cif,-0.0009714402,-2.098627607418804,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuBPt2Rh_relaxed.cif,-0.88142526,LuBPt2Rh,4.8,3.919183588453085
InvDesFlow-AL-DPO,MgMnSnAu_relaxed.cif,-0.0005358532,-9.189874122563697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMnSnAu_relaxed.cif,-0.13595948,MgMnSnAu,9.0,3.3166247903554
InvDesFlow-AL-DPO,Mg2Cu3Pd11_relaxed.cif,-0.0014608763,-1.2236991504706373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Cu3Pd11_relaxed.cif,-0.3322267,Mg2Cu3Pd11,12.0,0.0
InvDesFlow-AL-DPO,Na2CeHgBr8_relaxed.cif,-0.0013213567,-0.5905436133126339,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CeHgBr8_relaxed.cif,-1.6545607,Na2CeHgBr8,3.0,1.8257418583505538
InvDesFlow-AL-DPO,LiLa2Ho_relaxed.cif,-0.001547236,-8.266705783403164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2Ho_relaxed.cif,0.06748092,LiLa2Ho,9.0,1.7320508075688772
InvDesFlow-AL-DPO,Mn2NiW_relaxed.cif,-0.0016852245,-8.79750176363483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2NiW_relaxed.cif,-0.053912476,Mn2NiW,12.0,0.0
InvDesFlow-AL-DPO,Mg5Cd3Sb4_relaxed.cif,-0.0014736094,-0.0755192261815966,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Cd3Sb4_relaxed.cif,-0.21175703,Mg5Cd3Sb4,7.666666666666667,2.1343747458109497
InvDesFlow-AL-DPO,LiSb2Au3_relaxed.cif,-0.0028685778,-1.501525135484978,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSb2Au3_relaxed.cif,-0.25117776,LiSb2Au3,9.0,1.4142135623730951
InvDesFlow-AL-DPO,LiNdGa2Ir_relaxed.cif,-0.0009261593,-6.064382747509145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdGa2Ir_relaxed.cif,-0.61288464,LiNdGa2Ir,6.8,4.621688003316537
InvDesFlow-AL-DPO,LiGa7Au6_relaxed.cif,-0.00085249916,-0.4385228901063404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa7Au6_relaxed.cif,-0.2778916,LiGa7Au6,5.142857142857143,1.7261494247992246
InvDesFlow-AL-DPO,LiSc2PdO_relaxed.cif,-0.0019448474,-9.742263117833492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc2PdO_relaxed.cif,-1.7232965,LiSc2PdO,4.0,4.0
InvDesFlow-AL-DPO,Mn2Se5_relaxed.cif,0.998531,-1.8989532658222803,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Se5_relaxed.cif,-0.6710534,Mn2Se5,3.5714285714285716,1.6781914463529612
InvDesFlow-AL-DPO,MgCo3Sn_relaxed.cif,-0.00012778491,-0.4687584539986983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCo3Sn_relaxed.cif,-0.033345178,MgCo3Sn,7.0,1.6733200530681511
InvDesFlow-AL-DPO,Na2CaHfO4_relaxed.cif,1.0003235,-1.5011375117975997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CaHfO4_relaxed.cif,-3.0396717,Na2CaHfO4,4.0,2.1213203435596424
InvDesFlow-AL-DPO,MgScInHg_relaxed.cif,-0.0019491948,-4.9120676950068724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScInHg_relaxed.cif,-0.30265236,MgScInHg,12.0,0.0
InvDesFlow-AL-DPO,LiZnBr3_relaxed.cif,0.9957137,-0.2224517238441241,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnBr3_relaxed.cif,-1.2367618,LiZnBr3,2.4,1.9595917942265424
InvDesFlow-AL-DPO,MoHPt_relaxed.cif,-0.0014903508,-5.923748804338496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoHPt_relaxed.cif,-0.26826409,MoHPt,3.0,0.0
InvDesFlow-AL-DPO,MnCu5Pt2_relaxed.cif,-0.0012043267,-5.0465315719840144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCu5Pt2_relaxed.cif,-0.17554133,MnCu5Pt2,12.0,0.0
InvDesFlow-AL-DPO,LiTb(InHg2)2_relaxed.cif,-0.002410233,-5.8240471188453844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(InHg2)2_relaxed.cif,-0.30820405,LiTb(InHg2)2,8.0,0.0
InvDesFlow-AL-DPO,LiScF4_relaxed.cif,1.0016863,-0.9603540615684516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScF4_relaxed.cif,-3.9194782,LiScF4,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LiZnBO4_relaxed.cif,0.998096,-2.739246168806534e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZnBO4_relaxed.cif,-1.9178689,LiZnBO4,2.5714285714285716,1.9166296949998196
InvDesFlow-AL-DPO,Mg6Tl2Sn3_relaxed.cif,0.000353083,-1.0477376446758837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6Tl2Sn3_relaxed.cif,-0.10140905,Mg6Tl2Sn3,7.454545454545454,0.49792959773196915
InvDesFlow-AL-DPO,LiNd2Ir_relaxed.cif,-0.0009721145,-6.815102721332913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd2Ir_relaxed.cif,-0.34974974,LiNd2Ir,8.0,0.0
InvDesFlow-AL-DPO,LiSm3Te4_relaxed.cif,0.998557,-8.103842840409008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm3Te4_relaxed.cif,-1.5507599,LiSm3Te4,6.0,0.0
InvDesFlow-AL-DPO,MnHSe2_relaxed.cif,0.001028303,-0.5563298439793115,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnHSe2_relaxed.cif,-0.42974836,MnHSe2,1.75,1.299038105676658
InvDesFlow-AL-DPO,LiErTe2_relaxed.cif,0.99954534,-6.80411027337237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErTe2_relaxed.cif,-1.4241138,LiErTe2,6.0,0.0
InvDesFlow-AL-DPO,LiScSe2_relaxed.cif,1.0006009,-2.079974543967949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiScSe2_relaxed.cif,-1.7382935,LiScSe2,6.0,0.0
InvDesFlow-AL-DPO,MnGaFe2_relaxed.cif,-0.0018702745,-1.828903262831378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGaFe2_relaxed.cif,-0.11246064,MnGaFe2,10.0,2.0
InvDesFlow-AL-DPO,LiPt_relaxed.cif,-0.004195582,-5.746730371955836e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPt_relaxed.cif,-0.59367645,LiPt,12.0,0.0
InvDesFlow-AL-DPO,MgZr5ScIn_relaxed.cif,0.00057253987,-0.0304969094623515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZr5ScIn_relaxed.cif,-0.05071418,MgZr5ScIn,12.0,0.0
InvDesFlow-AL-DPO,Na2Ag3Hg2F13_relaxed.cif,0.9966103,-0.0457985041779546,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ag3Hg2F13_relaxed.cif,-1.8489033,Na2Ag3Hg2F13,2.65,1.4239030865898141
InvDesFlow-AL-DPO,Na2Cd6Sn4Pd_relaxed.cif,0.0012088493,-0.0134463751096636,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cd6Sn4Pd_relaxed.cif,-0.16400357,Na2Cd6Sn4Pd,5.6923076923076925,2.3982241950953687
InvDesFlow-AL-DPO,LiHfTiRh_relaxed.cif,-0.000502795,-0.9249507558110344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHfTiRh_relaxed.cif,-0.422658,LiHfTiRh,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Lu3BiC_relaxed.cif,-0.0016461127,-1.4258242629154954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3BiC_relaxed.cif,-0.647755,Lu3BiC,4.8,3.919183588453085
InvDesFlow-AL-DPO,MnCdPbBr8_relaxed.cif,1.0004088,-0.0807572602719602,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCdPbBr8_relaxed.cif,-1.057925,MnCdPbBr8,2.272727272727273,1.7627926754241197
InvDesFlow-AL-DPO,LiLuAlNi_relaxed.cif,-0.0016515814,-1.421245264249009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLuAlNi_relaxed.cif,-0.436499,LiLuAlNi,8.0,0.0
InvDesFlow-AL-DPO,LiNd2TmSe4_relaxed.cif,0.99880075,-8.759857848731721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd2TmSe4_relaxed.cif,-1.96417,LiNd2TmSe4,6.0,0.0
InvDesFlow-AL-DPO,Na(Cd2Au)2_relaxed.cif,-0.0011392385,-4.816917548823184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(Cd2Au)2_relaxed.cif,-0.21243086,Na(Cd2Au)2,6.0,0.9258200997725514
InvDesFlow-AL-DPO,LiNdPb4_relaxed.cif,-0.00020150468,-4.657865276060877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdPb4_relaxed.cif,-0.34426898,LiNdPb4,11.0,0.816496580927726
InvDesFlow-AL-DPO,Mg2AgSn2Pd5_relaxed.cif,-0.00042241067,-7.663003340655418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2AgSn2Pd5_relaxed.cif,-0.5498661,Mg2AgSn2Pd5,8.5,1.284523257866513
InvDesFlow-AL-DPO,LiHoGa2_relaxed.cif,-0.0023913682,-1.033874431280435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHoGa2_relaxed.cif,-0.5269974,LiHoGa2,12.0,0.0
InvDesFlow-AL-DPO,LiMgZnGaCu4Ni2GeRh_relaxed.cif,-0.00079181045,-1.4054388667586697,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgZnGaCu4Ni2GeRh_relaxed.cif,-0.25911185,LiMgZnGaCu4Ni2GeRh,8.0,0.0
InvDesFlow-AL-DPO,LuBe2Ir_relaxed.cif,-0.00086057186,-1.3274709888670104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuBe2Ir_relaxed.cif,-0.61763704,LuBe2Ir,6.5,0.8660254037844386
InvDesFlow-AL-DPO,LiEu2SbO6_relaxed.cif,-0.00029543042,-0.0377628755992571,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEu2SbO6_relaxed.cif,-2.6797698,LiEu2SbO6,3.3,2.238302928559939
InvDesFlow-AL-DPO,MnSe14_relaxed.cif,0.99737763,-0.0370361291712191,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnSe14_relaxed.cif,-0.44477993,MnSe14,2.1333333333333333,0.8055363982396379
InvDesFlow-AL-DPO,LiPrCd2_relaxed.cif,-0.0023764744,-1.0410941152825008,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrCd2_relaxed.cif,-0.3316864,LiPrCd2,8.0,0.0
InvDesFlow-AL-DPO,MgMn4Ga_relaxed.cif,-0.0018318631,-1.260051812173062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMn4Ga_relaxed.cif,-0.026865691,MgMn4Ga,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Mg2Tl3SbO6_relaxed.cif,0.0068378635,-0.3901379544517487,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Tl3SbO6_relaxed.cif,-1.941945,Mg2Tl3SbO6,3.4166666666666665,1.2555432644432802
InvDesFlow-AL-DPO,LiNb3Tl2NiO11_relaxed.cif,0.9996084,-0.5230547560928166,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNb3Tl2NiO11_relaxed.cif,-2.2791114,LiNb3Tl2NiO11,2.6666666666666665,1.414213562373095
InvDesFlow-AL-DPO,Mg4Sb3Se11_relaxed.cif,0.9999145,-0.9404657345955648,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4Sb3Se11_relaxed.cif,-0.75260115,Mg4Sb3Se11,3.611111111111111,1.296957503325417
InvDesFlow-AL-DPO,LiYbZnPdPt16_relaxed.cif,-0.0018122382,-5.037765124668781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYbZnPdPt16_relaxed.cif,-0.3187812,LiYbZnPdPt16,12.0,0.0
InvDesFlow-AL-DPO,MgAlGaAg_relaxed.cif,-0.00037920475,-1.0539656816087449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAlGaAg_relaxed.cif,-0.12894261,MgAlGaAg,12.0,0.0
InvDesFlow-AL-DPO,LiLa2TlH_relaxed.cif,-0.00089515746,-4.362660050728622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2TlH_relaxed.cif,-0.39615583,LiLa2TlH,4.0,4.0
InvDesFlow-AL-DPO,Mn(SO4)3_relaxed.cif,0.9999181,-0.409603289104181,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(SO4)3_relaxed.cif,-1.5945332,Mn(SO4)3,1.5,0.9354143466934853
InvDesFlow-AL-DPO,MnNbN_relaxed.cif,-0.001754947,-0.4743692208873258,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbN_relaxed.cif,-0.7663182,MnNbN,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LuGaSn_relaxed.cif,0.0007273182,-0.9841570293500772,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuGaSn_relaxed.cif,-0.55017686,LuGaSn,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,MnNbFeRu_relaxed.cif,-0.00026293844,-1.3793410180875205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbFeRu_relaxed.cif,-0.15976167,MnNbFeRu,8.0,0.0
InvDesFlow-AL-DPO,MgNbTe4O9_relaxed.cif,1.0004475,-0.4233316989272758,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgNbTe4O9_relaxed.cif,-1.9310136,MgNbTe4O9,2.2666666666666666,0.9285592184789414
InvDesFlow-AL-DPO,MnPt7Au_relaxed.cif,-0.00070625544,-2.556090775611859e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPt7Au_relaxed.cif,-0.13700339,MnPt7Au,12.0,0.0
InvDesFlow-AL-DPO,MnTl2VF8_relaxed.cif,1.0000056,-0.7203458226873407,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTl2VF8_relaxed.cif,-2.6959677,MnTl2VF8,1.8333333333333333,1.5184055965240497
InvDesFlow-AL-DPO,MnAlCuPd_relaxed.cif,0.00039253384,-0.62069938976317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAlCuPd_relaxed.cif,-0.34099323,MnAlCuPd,8.0,0.0
InvDesFlow-AL-DPO,MnPbO4_relaxed.cif,1.0001229,-0.2159395200805505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPbO4_relaxed.cif,-1.5057747,MnPbO4,3.0,2.0
InvDesFlow-AL-DPO,LiMg(Al3H)2_relaxed.cif,-3.542751e-06,-0.4825170364460517,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg(Al3H)2_relaxed.cif,-0.029782519,LiMg(Al3H)2,2.6,2.1071307505705477
InvDesFlow-AL-DPO,MgRhPb_relaxed.cif,-8.6814165e-05,-1.5483335462015368,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgRhPb_relaxed.cif,-0.21134673,MgRhPb,6.666666666666667,1.247219128924647
InvDesFlow-AL-DPO,Mn(Sn3Se4)2_relaxed.cif,0.0029346906,-6.442177423960072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(Sn3Se4)2_relaxed.cif,-0.52677196,Mn(Sn3Se4)2,5.4,0.8
InvDesFlow-AL-DPO,MgMn4O10_relaxed.cif,0.99928844,-0.116674549401124,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMn4O10_relaxed.cif,-1.6623963,MgMn4O10,2.933333333333333,1.2892719737209146
InvDesFlow-AL-DPO,LiSm2Co(NiGe)3_relaxed.cif,-0.00016115606,-0.0475988626194996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSm2Co(NiGe)3_relaxed.cif,-0.59909534,LiSm2Co(NiGe)3,6.8,4.621688003316537
InvDesFlow-AL-DPO,LiGaSnRu_relaxed.cif,-0.0003626123,-1.181576351836255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaSnRu_relaxed.cif,-0.31977546,LiGaSnRu,8.0,0.0
InvDesFlow-AL-DPO,Lu2InN_relaxed.cif,-0.0011153668,1.2409386411919262e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2InN_relaxed.cif,-1.2734866,Lu2InN,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Mg2Tl4Hg2Bi3_relaxed.cif,-0.0009511411,-0.2454313775069403,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Tl4Hg2Bi3_relaxed.cif,-0.05475466,Mg2Tl4Hg2Bi3,5.636363636363637,2.05703790890632
InvDesFlow-AL-DPO,LiGaRhAu_relaxed.cif,-0.0017623752,-1.0779582149261213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaRhAu_relaxed.cif,-0.5256825,LiGaRhAu,8.0,0.0
InvDesFlow-AL-DPO,MnAg2F7_relaxed.cif,0.0008204244,-0.6104403712710581,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAg2F7_relaxed.cif,-1.9679607,MnAg2F7,1.8,1.469693845669907
InvDesFlow-AL-DPO,LiLaTlSn_relaxed.cif,0.00046423823,-0.0165453894610333,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaTlSn_relaxed.cif,-0.50976837,LiLaTlSn,6.5,2.8722813232690143
InvDesFlow-AL-DPO,MgGa3Cu2Ni5_relaxed.cif,-0.000616692,-0.8837988295434639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGa3Cu2Ni5_relaxed.cif,-0.2939051,MgGa3Cu2Ni5,7.181818181818182,1.6958871005616027
InvDesFlow-AL-DPO,Na2Ca2MnF10_relaxed.cif,1.0004276,-1.1090104976746151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ca2MnF10_relaxed.cif,-3.3561058,Na2Ca2MnF10,2.6666666666666665,1.6599866130651644
InvDesFlow-AL-DPO,Mn2CoSi_relaxed.cif,-0.0011083633,-1.0338122829783814e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2CoSi_relaxed.cif,-0.298563,Mn2CoSi,12.0,0.0
InvDesFlow-AL-DPO,LiMg2Mn2Ga2O11_relaxed.cif,0.9996543,-0.0241978566600102,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg2Mn2Ga2O11_relaxed.cif,-2.0540595,LiMg2Mn2Ga2O11,3.4444444444444446,1.3425606637327303
InvDesFlow-AL-DPO,LiEuHoTl_relaxed.cif,-0.0007021427,-3.4295371853185814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuHoTl_relaxed.cif,-0.18915851,LiEuHoTl,8.0,0.0
InvDesFlow-AL-DPO,LiZn2Ga5_relaxed.cif,-0.0020241514,-0.6021585419630501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2Ga5_relaxed.cif,-0.09964524,LiZn2Ga5,12.0,0.0
InvDesFlow-AL-DPO,LiGa12_relaxed.cif,-0.0024486333,-6.862348342338494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa12_relaxed.cif,-0.00432007,LiGa12,12.0,0.0
InvDesFlow-AL-DPO,LiY(AgAu2)2_relaxed.cif,0.00016918406,-0.7076479806828474,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY(AgAu2)2_relaxed.cif,-0.47570795,LiY(AgAu2)2,7.0,1.7320508075688772
InvDesFlow-AL-DPO,LiMn2AsWO9_relaxed.cif,1.0001918,-0.4173763221868773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn2AsWO9_relaxed.cif,-1.9289198,LiMn2AsWO9,1.7857142857142858,0.9394961741404219
InvDesFlow-AL-DPO,LiTlGa3Pd8_relaxed.cif,-0.0007580109,-7.269373540618944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTlGa3Pd8_relaxed.cif,-0.52833,LiTlGa3Pd8,6.076923076923077,1.817078740156572
InvDesFlow-AL-DPO,Mn2CrS4_relaxed.cif,-0.00047954544,-1.3296038117424013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2CrS4_relaxed.cif,-1.007346,Mn2CrS4,5.142857142857143,0.8329931278350429
InvDesFlow-AL-DPO,LiSiPdPt_relaxed.cif,-0.0010626987,-1.2397336698743509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSiPdPt_relaxed.cif,-0.7185211,LiSiPdPt,12.0,0.0
InvDesFlow-AL-DPO,LiHg19_relaxed.cif,-0.0034370348,-0.0020748748126825,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg19_relaxed.cif,0.036003068,LiHg19,8.7,1.9261360284258222
InvDesFlow-AL-DPO,LiGa2AgBr5_relaxed.cif,0.99935055,-0.1162629737510968,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa2AgBr5_relaxed.cif,-1.1481833,LiGa2AgBr5,2.2777777777777777,0.8695819912499182
InvDesFlow-AL-DPO,MgZrPd2_relaxed.cif,-9.476766e-05,-1.2928370132120142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZrPd2_relaxed.cif,-0.67369163,MgZrPd2,8.0,0.0
InvDesFlow-AL-DPO,MgCdI4_relaxed.cif,0.123357505,-0.0816840751373851,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdI4_relaxed.cif,-0.8846699,MgCdI4,2.6666666666666665,0.9428090415820635
InvDesFlow-AL-DPO,MgIn2Ga_relaxed.cif,-0.0018053576,-0.0273262324503127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn2Ga_relaxed.cif,-0.0912214,MgIn2Ga,10.0,2.0
InvDesFlow-AL-DPO,LiI2_relaxed.cif,0.99858713,-0.032917207733003,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiI2_relaxed.cif,-0.6803633,LiI2,4.166666666666667,0.8975274678557508
InvDesFlow-AL-DPO,Mg3Ag2Pb_relaxed.cif,4.657358e-05,-6.925705702313422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Ag2Pb_relaxed.cif,-0.124776006,Mg3Ag2Pb,7.166666666666667,2.608745973749755
InvDesFlow-AL-DPO,Na(HgTe)2_relaxed.cif,0.997452,-7.899925638171028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(HgTe)2_relaxed.cif,-0.53397226,Na(HgTe)2,3.6,1.0198039027185568
InvDesFlow-AL-DPO,LiTiInMoH_relaxed.cif,0.0005208105,-5.888295220452672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiInMoH_relaxed.cif,-0.14793387,LiTiInMoH,4.4,3.8781438859330635
InvDesFlow-AL-DPO,LiSc2In_relaxed.cif,-0.0020999946,-0.0142499033652875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc2In_relaxed.cif,-0.28267765,LiSc2In,12.0,0.0
InvDesFlow-AL-DPO,MgMn2HgP3O13_relaxed.cif,0.9995321,-0.2765072663176844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMn2HgP3O13_relaxed.cif,-2.2996457,MgMn2HgP3O13,2.0,1.140175425099138
InvDesFlow-AL-DPO,Mg2SnPd5_relaxed.cif,-0.0006281249,-1.2733224553578577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2SnPd5_relaxed.cif,-0.6218586,Mg2SnPd5,10.0,2.0
InvDesFlow-AL-DPO,LiTb(Sn2Pd3)2_relaxed.cif,0.0012166575,-0.0317784746708104,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(Sn2Pd3)2_relaxed.cif,-0.71142924,LiTb(Sn2Pd3)2,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,MgHg3F8_relaxed.cif,0.9998814,-0.5738081862361519,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgHg3F8_relaxed.cif,-2.2118962,MgHg3F8,2.6666666666666665,2.0548046676563256
InvDesFlow-AL-DPO,Mg2FeH6Rh_relaxed.cif,-0.0022292994,-2.910904358953144e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2FeH6Rh_relaxed.cif,-0.32997018,Mg2FeH6Rh,4.8,3.919183588453085
InvDesFlow-AL-DPO,Mg3Ga_relaxed.cif,-0.0003962405,-1.0823078542885477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3Ga_relaxed.cif,-0.10850607,Mg3Ga,12.0,0.0
InvDesFlow-AL-DPO,Na2ErHfS4_relaxed.cif,0.99938715,-3.831151943536017e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2ErHfS4_relaxed.cif,-1.9310513,Na2ErHfS4,5.25,0.82915619758885
InvDesFlow-AL-DPO,LiHg3F8_relaxed.cif,0.99905276,-0.1455503328711804,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg3F8_relaxed.cif,-1.8792669,LiHg3F8,3.4166666666666665,1.70579079087156
InvDesFlow-AL-DPO,Mg2H6Rh_relaxed.cif,0.9984405,-4.312261147372397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2H6Rh_relaxed.cif,-0.3573721,Mg2H6Rh,2.4444444444444446,2.1140330656044943
InvDesFlow-AL-DPO,LiHF_relaxed.cif,1.0000225,-0.818383127292087,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHF_relaxed.cif,-2.1079164,LiHF,3.0,1.4142135623730951
InvDesFlow-AL-DPO,LiSmZn8Pt_relaxed.cif,-0.0016046986,-0.451788570376337,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmZn8Pt_relaxed.cif,-0.38810527,LiSmZn8Pt,8.363636363636363,1.1499191491521379
InvDesFlow-AL-DPO,LiZn3Cu_relaxed.cif,-0.0020546317,-0.736645527794192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn3Cu_relaxed.cif,-0.11295049,LiZn3Cu,7.6,2.5768197453450252
InvDesFlow-AL-DPO,MgBe(AlAu2)2_relaxed.cif,0.0010151342,-0.491763747755974,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgBe(AlAu2)2_relaxed.cif,-0.3716631,MgBe(AlAu2)2,7.0,1.7320508075688772
InvDesFlow-AL-DPO,MgSc2In_relaxed.cif,-0.001406528,-1.1291678491356597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc2In_relaxed.cif,-0.24699628,MgSc2In,8.0,0.0
InvDesFlow-AL-DPO,MgIn2Pb3_relaxed.cif,-0.0009480454,-0.0139658272611717,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgIn2Pb3_relaxed.cif,-0.02557619,MgIn2Pb3,11.333333333333334,0.4714045207910317
InvDesFlow-AL-DPO,LiMgPbIO6_relaxed.cif,0.9991375,-0.5919230914221448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgPbIO6_relaxed.cif,-1.7119945,LiMgPbIO6,2.7,1.7916472867168918
InvDesFlow-AL-DPO,Na2Er(SnSe2)3_relaxed.cif,0.9985703,-0.2962048079184186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Er(SnSe2)3_relaxed.cif,-1.2356925,Na2Er(SnSe2)3,6.0,0.0
InvDesFlow-AL-DPO,LiTmScTe4_relaxed.cif,1.0004479,-2.43222785106315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmScTe4_relaxed.cif,-1.3550444,LiTmScTe4,5.142857142857143,0.832993127835043
InvDesFlow-AL-DPO,MgTiCuNi3_relaxed.cif,0.00069490075,-1.009982603926053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTiCuNi3_relaxed.cif,-0.33209133,MgTiCuNi3,8.0,2.0
InvDesFlow-AL-DPO,LuGaHg_relaxed.cif,-0.0013607778,-2.3460842383678475,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuGaHg_relaxed.cif,-0.4900074,LuGaHg,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,MgZn6InAg4_relaxed.cif,0.00024321675,-0.014319438827123,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn6InAg4_relaxed.cif,-0.08877589,MgZn6InAg4,9.916666666666666,1.70579079087156
InvDesFlow-AL-DPO,LuZrFeRh_relaxed.cif,-0.0011829324,-0.1917782662313507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuZrFeRh_relaxed.cif,-0.5216094,LuZrFeRh,8.0,0.0
InvDesFlow-AL-DPO,LiMn5O10_relaxed.cif,0.9993137,-0.1577623041945355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn5O10_relaxed.cif,-1.6754243,LiMn5O10,3.0625,1.1439378261076953
InvDesFlow-AL-DPO,Mn11N2_relaxed.cif,-0.0026924908,-0.4642834976353805,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn11N2_relaxed.cif,-0.16668941,Mn11N2,4.230769230769231,3.0672926211349054
InvDesFlow-AL-DPO,LiMn4VF12_relaxed.cif,1.0011001,-0.4130009028497231,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn4VF12_relaxed.cif,-2.9959946,LiMn4VF12,3.1666666666666665,1.3844373104863459
InvDesFlow-AL-DPO,LiNiSnSeO6_relaxed.cif,1.0004185,-0.2719764739420676,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNiSnSeO6_relaxed.cif,-1.5382193,LiNiSnSeO6,2.8,1.2489995996796797
InvDesFlow-AL-DPO,LiSnPb7_relaxed.cif,-0.0004972406,-5.79257958461639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSnPb7_relaxed.cif,-0.05925885,LiSnPb7,12.0,0.0
InvDesFlow-AL-DPO,LiMnSe2_relaxed.cif,0.36080742,-1.7078663638299642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnSe2_relaxed.cif,-0.83872163,LiMnSe2,6.0,0.0
InvDesFlow-AL-DPO,MnFe3Rh4_relaxed.cif,-0.0017971992,2.4591104997866386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe3Rh4_relaxed.cif,-0.13473667,MnFe3Rh4,8.0,0.0
InvDesFlow-AL-DPO,MgAgHg2_relaxed.cif,-0.001722537,-0.0995104390294688,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAgHg2_relaxed.cif,-0.11685921,MgAgHg2,10.0,0.0
InvDesFlow-AL-DPO,MnTl(InCl3)2_relaxed.cif,0.9997746,-0.4041071599943848,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTl(InCl3)2_relaxed.cif,-1.3239275,MnTl(InCl3)2,2.2,1.5362291495737217
InvDesFlow-AL-DPO,Mg2BHIr6_relaxed.cif,0.00023174286,9.519815065117941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2BHIr6_relaxed.cif,-0.27861476,Mg2BHIr6,4.8,3.919183588453085
InvDesFlow-AL-DPO,LiTmTlPb_relaxed.cif,-0.0007182807,-0.4220026367715919,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmTlPb_relaxed.cif,-0.36624908,LiTmTlPb,8.0,0.0
InvDesFlow-AL-DPO,Mg2In5AgSnPb3_relaxed.cif,5.4899603e-05,-0.3785209850888894,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2In5AgSnPb3_relaxed.cif,-0.033527747,Mg2In5AgSnPb3,8.333333333333334,2.8382310609877335
InvDesFlow-AL-DPO,LiLa2PtO_relaxed.cif,-0.0016823411,-0.6027922865202426,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2PtO_relaxed.cif,-1.8059593,LiLa2PtO,3.2,2.4
InvDesFlow-AL-DPO,LiTbNi4_relaxed.cif,-0.0013244376,-1.2737806847782166e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbNi4_relaxed.cif,-0.32295173,LiTbNi4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Mg6ZnIn_relaxed.cif,-0.00014536083,-8.81513841299561e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6ZnIn_relaxed.cif,-0.058565855,Mg6ZnIn,12.0,0.0
InvDesFlow-AL-DPO,LiLa2H6Rh_relaxed.cif,-0.0011161417,-3.316991903804118,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa2H6Rh_relaxed.cif,-0.6572386,LiLa2H6Rh,3.3,2.570992026436488
InvDesFlow-AL-DPO,LiNdTiMnS4_relaxed.cif,0.0009796359,-8.38959842434598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdTiMnS4_relaxed.cif,-1.6970965,LiNdTiMnS4,5.25,0.82915619758885
InvDesFlow-AL-DPO,MnNbAu8_relaxed.cif,-0.00017210096,-0.0045444941703941,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnNbAu8_relaxed.cif,-0.024147242,MnNbAu8,12.0,0.0
InvDesFlow-AL-DPO,LuZrZn2_relaxed.cif,-0.0013170056,-9.234928174541993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuZrZn2_relaxed.cif,-0.35854656,LuZrZn2,8.0,0.0
InvDesFlow-AL-DPO,Na2AlAu8_relaxed.cif,-0.0011314377,-0.2533908610370545,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AlAu8_relaxed.cif,-0.24987091,Na2AlAu8,7.090909090909091,5.0892854553739655
InvDesFlow-AL-DPO,Na2BiO4_relaxed.cif,0.99916506,-2.3391890425236522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2BiO4_relaxed.cif,-1.4947684,Na2BiO4,3.4285714285714284,1.2936264483053452
InvDesFlow-AL-DPO,LiNi6Sn5_relaxed.cif,0.0009320639,-1.0801241186223257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNi6Sn5_relaxed.cif,-0.23222503,LiNi6Sn5,6.833333333333333,2.702879123371143
InvDesFlow-AL-DPO,MnInAu6_relaxed.cif,0.0005668625,-7.342709877487185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnInAu6_relaxed.cif,-0.056637526,MnInAu6,12.0,0.0
InvDesFlow-AL-DPO,LiPr3(BiPd4)2_relaxed.cif,-0.0012431964,-0.7395249458005031,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr3(BiPd4)2_relaxed.cif,-0.7163887,LiPr3(BiPd4)2,5.142857142857143,2.7479120088101916
InvDesFlow-AL-DPO,LiTiSe10_relaxed.cif,0.99859905,-0.2194153382654332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiSe10_relaxed.cif,-0.7484249,LiTiSe10,2.25,1.0103629710818451
InvDesFlow-AL-DPO,MgCdInAg_relaxed.cif,-0.00048459694,-1.596249952614756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdInAg_relaxed.cif,-0.101096906,MgCdInAg,9.25,0.82915619758885
InvDesFlow-AL-DPO,MgCdRh_relaxed.cif,-0.0021177158,-6.947222233874838e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCdRh_relaxed.cif,-0.33792925,MgCdRh,9.0,0.816496580927726
InvDesFlow-AL-DPO,LiMg3Cd2In3Ga_relaxed.cif,-0.0005588718,-0.0124488451374856,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg3Cd2In3Ga_relaxed.cif,-0.12943752,LiMg3Cd2In3Ga,11.6,0.6633249580710799
InvDesFlow-AL-DPO,Mn3VO6_relaxed.cif,-0.0011390299,-1.297983316652414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3VO6_relaxed.cif,-2.1498911,Mn3VO6,2.3,1.2288205727444508
InvDesFlow-AL-DPO,LiNiS2_relaxed.cif,-0.0016017556,-1.4944284778561554,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNiS2_relaxed.cif,-0.92149293,LiNiS2,4.5,1.5
InvDesFlow-AL-DPO,LiTl2Hg2F6_relaxed.cif,0.99915934,-2.8182487523142106,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2Hg2F6_relaxed.cif,-2.0382202,LiTl2Hg2F6,2.1818181818181817,1.3360853142453697
InvDesFlow-AL-DPO,LiTmTlAu_relaxed.cif,-0.00062748045,-0.1943749676269257,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmTlAu_relaxed.cif,-0.53286004,LiTmTlAu,3.0,1.0
InvDesFlow-AL-DPO,LiNd(CdAu2)2_relaxed.cif,-0.00066006184,-8.486570222322026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd(CdAu2)2_relaxed.cif,-0.5091989,LiNd(CdAu2)2,6.75,1.6393596310755
InvDesFlow-AL-DPO,Mn3SiC_relaxed.cif,-0.0013072938,-3.280682915795409,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn3SiC_relaxed.cif,-0.17494734,Mn3SiC,4.8,3.919183588453085
InvDesFlow-AL-DPO,Mg2Al3(NiRh)2_relaxed.cif,-0.000780046,-0.8504927734702303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Al3(NiRh)2_relaxed.cif,-0.60549605,Mg2Al3(NiRh)2,7.555555555555555,0.49690399499995325
InvDesFlow-AL-DPO,Lu(CuS)2_relaxed.cif,0.0007216856,-1.9528345433433023,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu(CuS)2_relaxed.cif,-1.1630249,Lu(CuS)2,4.8,3.6000000000000005
InvDesFlow-AL-DPO,LiTl2Hg_relaxed.cif,-0.0015901327,-0.3420635178986373,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2Hg_relaxed.cif,-0.1105106,LiTl2Hg,12.0,0.0
InvDesFlow-AL-DPO,Mg2ScIr_relaxed.cif,-0.0008734837,-1.186640187027551e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2ScIr_relaxed.cif,-0.5178164,Mg2ScIr,5.5,2.179449471770337
InvDesFlow-AL-DPO,MgZr2Ir_relaxed.cif,8.785352e-05,-1.119404380318378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZr2Ir_relaxed.cif,-0.48217073,MgZr2Ir,6.0,4.242640687119285
InvDesFlow-AL-DPO,LiNd3(ErS3)2_relaxed.cif,0.9963999,-6.959770624954888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNd3(ErS3)2_relaxed.cif,-2.2088058,LiNd3(ErS3)2,6.0,0.0
InvDesFlow-AL-DPO,MgZn18Au_relaxed.cif,-0.00079151616,-0.4266650150412974,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn18Au_relaxed.cif,-0.06991935,MgZn18Au,8.25,1.1779218989389746
InvDesFlow-AL-DPO,Na2CaTmHg2_relaxed.cif,-0.0016074553,-0.0325059959700704,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CaTmHg2_relaxed.cif,-0.2979039,Na2CaTmHg2,5.833333333333333,1.5723301886761007
InvDesFlow-AL-DPO,LiZn4Au3_relaxed.cif,-0.001551073,-0.0061828208373697,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn4Au3_relaxed.cif,-0.3033774,LiZn4Au3,10.0,1.4142135623730951
InvDesFlow-AL-DPO,LiMnAg2(AsSe2)4_relaxed.cif,0.99172187,-0.1844095085244457,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnAg2(AsSe2)4_relaxed.cif,-0.20144176,LiMnAg2(AsSe2)4,2.8125,1.4670868242881878
InvDesFlow-AL-DPO,Mg2Cd11GaSn2_relaxed.cif,-0.0011871569,-0.054357731391601,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Cd11GaSn2_relaxed.cif,-0.03712471,Mg2Cd11GaSn2,12.0,0.0
InvDesFlow-AL-DPO,MgScAlZn_relaxed.cif,-0.0014109239,-8.552573402397587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScAlZn_relaxed.cif,-0.29732007,MgScAlZn,8.0,0.0
InvDesFlow-AL-DPO,LuMnO3_relaxed.cif,0.00070571527,-3.640383578662915,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuMnO3_relaxed.cif,-3.0675335,LuMnO3,3.2,2.039607805437114
InvDesFlow-AL-DPO,LiTbPr4_relaxed.cif,-0.0006970912,-0.1859677173501229,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbPr4_relaxed.cif,0.060987577,LiTbPr4,11.0,0.5773502691896257
InvDesFlow-AL-DPO,MnTl3Au3S5_relaxed.cif,0.99867535,-0.2671936990421145,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTl3Au3S5_relaxed.cif,-0.5651872,MnTl3Au3S5,2.8333333333333335,1.2133516482134197
InvDesFlow-AL-DPO,MgTi(GeO3)2_relaxed.cif,1.0007652,-0.1519344826486678,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTi(GeO3)2_relaxed.cif,-2.6788087,MgTi(GeO3)2,2.7,1.4866068747318506
InvDesFlow-AL-DPO,Na(AuI2)2_relaxed.cif,0.9967518,-0.0320562656553435,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(AuI2)2_relaxed.cif,-0.5867452,Na(AuI2)2,2.142857142857143,1.4069796859708723
InvDesFlow-AL-DPO,MgGaAg3Sn3S8_relaxed.cif,1.0005796,-0.2921791496514804,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGaAg3Sn3S8_relaxed.cif,-0.7865095,MgGaAg3Sn3S8,3.0625,0.9662265521087692
InvDesFlow-AL-DPO,Mg6InSn_relaxed.cif,0.00044939667,-1.1331948763397552e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6InSn_relaxed.cif,-0.07306165,Mg6InSn,12.0,0.0
InvDesFlow-AL-DPO,LiTm4Tl5_relaxed.cif,-0.0005285293,-2.589431076440786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm4Tl5_relaxed.cif,-0.3030281,LiTm4Tl5,10.8,1.8330302779823362
InvDesFlow-AL-DPO,LiH4Ir_relaxed.cif,1.1805445e-05,-2.524404134491096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiH4Ir_relaxed.cif,-0.26738757,LiH4Ir,6.0,1.4142135623730951
InvDesFlow-AL-DPO,MnFe3Ge2_relaxed.cif,-0.0014238544,-0.0584622206592288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe3Ge2_relaxed.cif,-0.07043134,MnFe3Ge2,10.0,0.0
InvDesFlow-AL-DPO,Lu2PS_relaxed.cif,-0.001724001,-9.716295799609149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2PS_relaxed.cif,-1.936856,Lu2PS,6.0,0.0
InvDesFlow-AL-DPO,MgSb2RhO8_relaxed.cif,-0.0015509725,-0.0931317918383694,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSb2RhO8_relaxed.cif,-1.9052438,MgSb2RhO8,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Mn2Cu3_relaxed.cif,-0.0013431609,-1.252530059954142e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2Cu3_relaxed.cif,0.0745938,Mn2Cu3,12.0,0.0
InvDesFlow-AL-DPO,MnGaGeO6_relaxed.cif,0.9988564,-1.678553238961633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGaGeO6_relaxed.cif,-1.8812593,MnGaGeO6,4.0,1.4142135623730951
InvDesFlow-AL-DPO,LiGa(SnRh2)2_relaxed.cif,0.0004917905,-0.0274051163425546,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa(SnRh2)2_relaxed.cif,-0.5671563,LiGa(SnRh2)2,7.5,0.5
InvDesFlow-AL-DPO,LiMg(CdHg2)2_relaxed.cif,-0.0028946213,-0.1150320650923631,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg(CdHg2)2_relaxed.cif,-0.20197779,LiMg(CdHg2)2,12.0,0.0
InvDesFlow-AL-DPO,LiZrFeAgGePSeO11_relaxed.cif,0.99586535,-0.5687922906367255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZrFeAgGePSeO11_relaxed.cif,-2.163238,LiZrFeAgGePSeO11,1.8333333333333333,1.1666666666666667
InvDesFlow-AL-DPO,LiLaTb2(DyRu)2_relaxed.cif,-0.00052917376,-1.6279490844565998,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaTb2(DyRu)2_relaxed.cif,-0.30171257,LiLaTb2(DyRu)2,6.0,2.179449471770337
InvDesFlow-AL-DPO,Mn(HO2)2_relaxed.cif,0.00033404678,-1.5761174367928716,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(HO2)2_relaxed.cif,-1.2850672,Mn(HO2)2,2.0714285714285716,1.5795245991068558
InvDesFlow-AL-DPO,LiTmMn2H7_relaxed.cif,0.0012001991,-0.1703064647712885,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmMn2H7_relaxed.cif,-0.40268528,LiTmMn2H7,3.8181818181818183,2.2081741457256583
InvDesFlow-AL-DPO,MgTiGa2_relaxed.cif,-0.00012463704,-8.663023820464237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTiGa2_relaxed.cif,-0.35097194,MgTiGa2,12.0,0.0
InvDesFlow-AL-DPO,Mn6HRh2C_relaxed.cif,-0.0024098083,-2.729132032286793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn6HRh2C_relaxed.cif,-0.14320628,Mn6HRh2C,4.8,3.919183588453085
InvDesFlow-AL-DPO,MnFe(BiO3)2_relaxed.cif,0.99844635,-0.2852911694244382,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe(BiO3)2_relaxed.cif,-1.7445477,MnFe(BiO3)2,2.5,1.2041594578792296
InvDesFlow-AL-DPO,LiNb4SnO12_relaxed.cif,1.0031521,-1.2527350063205651,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNb4SnO12_relaxed.cif,-2.8125904,LiNb4SnO12,2.9444444444444446,1.6489802310728703
InvDesFlow-AL-DPO,MgMn3TlRu2O11_relaxed.cif,0.9993503,-0.0507158030139301,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgMn3TlRu2O11_relaxed.cif,-1.6850113,MgMn3TlRu2O11,2.888888888888889,1.0999438818457405
InvDesFlow-AL-DPO,MnPd3Au8_relaxed.cif,0.00026655197,-0.0147805464630635,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnPd3Au8_relaxed.cif,-0.059771374,MnPd3Au8,12.0,0.0
InvDesFlow-AL-DPO,LiZn17GaAu_relaxed.cif,-0.0015922785,-1.0193708966005897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn17GaAu_relaxed.cif,-0.0970092,LiZn17GaAu,9.15,1.4585952145814822
InvDesFlow-AL-DPO,LuMoRh2_relaxed.cif,-0.0014850348,-1.291794853331849,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuMoRh2_relaxed.cif,-0.52031505,LuMoRh2,12.0,0.0
InvDesFlow-AL-DPO,MgZn2SnRh4_relaxed.cif,-0.0003887117,-8.455351864838433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZn2SnRh4_relaxed.cif,-0.5223509,MgZn2SnRh4,8.0,0.0
InvDesFlow-AL-DPO,LiPrSmZn_relaxed.cif,-0.0018905923,-1.0944114505488084e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPrSmZn_relaxed.cif,-0.12920994,LiPrSmZn,8.0,0.0
InvDesFlow-AL-DPO,LiPr(MgAu2)2_relaxed.cif,-0.0009839796,-2.39184241943948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(MgAu2)2_relaxed.cif,-0.6691909,LiPr(MgAu2)2,6.5,1.5
InvDesFlow-AL-DPO,LiZr2ZnPt2_relaxed.cif,-0.0018198043,-0.0337870321848375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZr2ZnPt2_relaxed.cif,-0.7551861,LiZr2ZnPt2,9.0,1.0
InvDesFlow-AL-DPO,LiPr(AlAu2)2_relaxed.cif,-0.00043777376,-1.134595527039619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(AlAu2)2_relaxed.cif,-0.6563314,LiPr(AlAu2)2,6.25,1.3919410907075054
InvDesFlow-AL-DPO,MnMo2AsO8_relaxed.cif,0.9969634,-0.1822052748535574,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnMo2AsO8_relaxed.cif,-1.9883041,MnMo2AsO8,3.5,1.8027756377319946
InvDesFlow-AL-DPO,LiLaNi2_relaxed.cif,-0.0004895702,-9.789430835446609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaNi2_relaxed.cif,-0.29596967,LiLaNi2,5.5,2.0615528128088303
InvDesFlow-AL-DPO,MnFe4Rh_relaxed.cif,-0.00077529997,-9.113718315433101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnFe4Rh_relaxed.cif,-0.0474962,MnFe4Rh,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,LiGa2GePd8_relaxed.cif,-4.9125403e-05,-5.3257202151532464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGa2GePd8_relaxed.cif,-0.52665246,LiGa2GePd8,7.333333333333333,2.6246692913372702
InvDesFlow-AL-DPO,Mg5H12Pd_relaxed.cif,0.9983758,-0.1220692511771983,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5H12Pd_relaxed.cif,-0.3055437,Mg5H12Pd,2.8333333333333335,1.4240006242195884
InvDesFlow-AL-DPO,Mg2In2Hg5Pb3_relaxed.cif,-0.0016642325,-0.0923910173440039,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2In2Hg5Pb3_relaxed.cif,-0.111525,Mg2In2Hg5Pb3,5.666666666666667,3.144660377352201
InvDesFlow-AL-DPO,Na2Ce(HO2)3_relaxed.cif,0.9990188,-1.6487420309196916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Ce(HO2)3_relaxed.cif,-1.9889685,Na2Ce(HO2)3,1.5833333333333333,1.3202482931462385
InvDesFlow-AL-DPO,Na2Bi2Au_relaxed.cif,0.6928334,-0.3133386868730272,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Bi2Au_relaxed.cif,-0.34659344,Na2Bi2Au,5.8,0.7483314773547882
InvDesFlow-AL-DPO,LiLa(CdPd2)2_relaxed.cif,-0.00072101876,-8.584647921433863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLa(CdPd2)2_relaxed.cif,-0.5952257,LiLa(CdPd2)2,6.5,1.5
InvDesFlow-AL-DPO,Mg2Ag5_relaxed.cif,0.00034609437,-7.033146644762154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Ag5_relaxed.cif,-0.13243295,Mg2Ag5,12.0,0.0
InvDesFlow-AL-DPO,MnZn3Pt4_relaxed.cif,-0.0012252517,-6.14264396300977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZn3Pt4_relaxed.cif,-0.49781358,MnZn3Pt4,12.0,0.0
InvDesFlow-AL-DPO,LiPb2WO6_relaxed.cif,0.9960358,-7.9917107057487,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPb2WO6_relaxed.cif,-1.9514959,LiPb2WO6,3.0,2.04939015319192
InvDesFlow-AL-DPO,MgScCd2Hg_relaxed.cif,-0.0011384487,-0.0309936244664441,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScCd2Hg_relaxed.cif,-0.24100551,MgScCd2Hg,11.2,0.9797958971132712
InvDesFlow-AL-DPO,Mn(HgBr3)2_relaxed.cif,0.9990239,-0.1945072809723617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(HgBr3)2_relaxed.cif,-0.85666263,Mn(HgBr3)2,2.2222222222222223,1.3966450099973928
InvDesFlow-AL-DPO,LiLuGe_relaxed.cif,-0.0011943541,-1.2374343321521313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLuGe_relaxed.cif,-0.6511946,LiLuGe,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,LiTbCl4_relaxed.cif,1.0001159,-0.2432066218438199,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbCl4_relaxed.cif,-2.4665692,LiTbCl4,2.8333333333333335,2.1147629234082532
InvDesFlow-AL-DPO,LuScZnIn_relaxed.cif,-0.0010918304,-0.0757957484845181,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuScZnIn_relaxed.cif,-0.3931101,LuScZnIn,8.0,0.0
InvDesFlow-AL-DPO,MgTlPbAu2_relaxed.cif,0.00033067912,-0.0117901688592494,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlPbAu2_relaxed.cif,-0.21251714,MgTlPbAu2,5.6,1.9595917942265424
InvDesFlow-AL-DPO,Na2GeSbTe4_relaxed.cif,0.99824774,-0.746411075928719,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2GeSbTe4_relaxed.cif,-0.7256552,Na2GeSbTe4,3.875,1.8328597873268975
InvDesFlow-AL-DPO,LiMg3Se4_relaxed.cif,0.99846435,-5.8495444092381593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg3Se4_relaxed.cif,-1.2193531,LiMg3Se4,6.0,0.0
InvDesFlow-AL-DPO,Mg2Cd2Sn3_relaxed.cif,-0.00040687248,-0.0131653309924315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Cd2Sn3_relaxed.cif,-0.07729129,Mg2Cd2Sn3,11.714285714285714,0.7953949089757174
InvDesFlow-AL-DPO,Lu2GaAu2_relaxed.cif,8.916855e-05,-4.576918371107865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2GaAu2_relaxed.cif,-0.8371427,Lu2GaAu2,5.2,2.1354156504062622
InvDesFlow-AL-DPO,MnCo3Rh2_relaxed.cif,-0.0015169233,-1.5688118482682238,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnCo3Rh2_relaxed.cif,-0.09054771,MnCo3Rh2,12.0,0.0
InvDesFlow-AL-DPO,LiTb(GaPd2)2_relaxed.cif,-0.0008548945,6.350701499165809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(GaPd2)2_relaxed.cif,-0.79243314,LiTb(GaPd2)2,6.5,1.5
InvDesFlow-AL-DPO,LiHgPt2_relaxed.cif,-0.0010326654,-0.0328209291944254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHgPt2_relaxed.cif,-0.35607105,LiHgPt2,12.0,0.0
InvDesFlow-AL-DPO,Mn(Ga3Co)2_relaxed.cif,-0.0009030141,-0.2357890097500906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn(Ga3Co)2_relaxed.cif,-0.20579113,Mn(Ga3Co)2,4.666666666666667,3.0368111930480994
InvDesFlow-AL-DPO,LiMnAgF6_relaxed.cif,0.99845326,-1.883947850270571e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnAgF6_relaxed.cif,-2.4514525,LiMnAgF6,2.6666666666666665,2.357022603955158
InvDesFlow-AL-DPO,LiErCdIn_relaxed.cif,-0.0022157393,-4.774046587985986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErCdIn_relaxed.cif,-0.364361,LiErCdIn,8.0,0.0
InvDesFlow-AL-DPO,Mg2VGe3O10_relaxed.cif,1.0000339,-0.2601777982795753,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2VGe3O10_relaxed.cif,-2.3870206,Mg2VGe3O10,2.75,1.346291201783626
InvDesFlow-AL-DPO,LiTmPCO6_relaxed.cif,0.9983268,-2.520369599425291,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmPCO6_relaxed.cif,-2.7364829,LiTmPCO6,1.9,0.9433981132056604
InvDesFlow-AL-DPO,MgBe2Cu2H5O4_relaxed.cif,0.99867177,-0.2208424717188568,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgBe2Cu2H5O4_relaxed.cif,-1.2952363,MgBe2Cu2H5O4,1.7857142857142858,0.9394961741404219
InvDesFlow-AL-DPO,LiMn2Cl7_relaxed.cif,0.998991,-0.3850833127966212,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMn2Cl7_relaxed.cif,-1.5974119,LiMn2Cl7,2.3,1.4177446878757824
InvDesFlow-AL-DPO,LiZn2CuGe_relaxed.cif,-0.0010543093,-7.090920561014616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2CuGe_relaxed.cif,-0.19207203,LiZn2CuGe,5.2,2.227105745132009
InvDesFlow-AL-DPO,LiYbAlNi2_relaxed.cif,-0.0009257123,-1.0593620337372633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiYbAlNi2_relaxed.cif,-0.36079586,LiYbAlNi2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Na2Cd5InPb_relaxed.cif,-0.0029742196,-0.5286840088731557,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2Cd5InPb_relaxed.cif,-0.10430151,Na2Cd5InPb,10.333333333333334,1.3333333333333333
InvDesFlow-AL-DPO,MnGa2Ru_relaxed.cif,-0.0012858473,-2.509337499354712,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnGa2Ru_relaxed.cif,-0.25412095,MnGa2Ru,8.0,0.0
InvDesFlow-AL-DPO,LiSc(AlGa)2_relaxed.cif,-0.0015499294,-7.948954968243967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSc(AlGa)2_relaxed.cif,-0.41997945,LiSc(AlGa)2,5.333333333333333,2.6246692913372702
InvDesFlow-AL-DPO,Mg(ZnPt)2_relaxed.cif,-0.00014381856,-0.8807149118868666,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(ZnPt)2_relaxed.cif,-0.60765445,Mg(ZnPt)2,7.2,1.469693845669907
InvDesFlow-AL-DPO,LuNiB2PtC_relaxed.cif,-0.00076759607,-2.0749202282328774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuNiB2PtC_relaxed.cif,-0.6077851,LuNiB2PtC,2.6666666666666665,1.3743685418725535
InvDesFlow-AL-DPO,Lu2ReO6_relaxed.cif,1.0007313,-1.210429923252047e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu2ReO6_relaxed.cif,-3.1961544,Lu2ReO6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,LiMnZn2_relaxed.cif,-0.0022413656,-1.6217189971659676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnZn2_relaxed.cif,-0.06908878,LiMnZn2,8.0,0.0
InvDesFlow-AL-DPO,LiIn2Ag3Au4_relaxed.cif,-0.00097555295,-0.0082409408937759,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiIn2Ag3Au4_relaxed.cif,-0.19047296,LiIn2Ag3Au4,11.2,1.16619037896906
InvDesFlow-AL-DPO,LiPr(InHg2)2_relaxed.cif,-0.002639886,-6.71751744592559e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPr(InHg2)2_relaxed.cif,-0.32278746,LiPr(InHg2)2,6.75,1.6393596310755
InvDesFlow-AL-DPO,LiMgAu2_relaxed.cif,-0.0009679906,-0.110871057278131,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMgAu2_relaxed.cif,-0.58942777,LiMgAu2,8.0,0.0
InvDesFlow-AL-DPO,MnAlCu4_relaxed.cif,0.00043342263,-1.3753997201594005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnAlCu4_relaxed.cif,-0.08656183,MnAlCu4,12.0,0.0
InvDesFlow-AL-DPO,LiTl2Zn_relaxed.cif,-0.002622705,-0.4114695178806151,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2Zn_relaxed.cif,-0.1501883,LiTl2Zn,8.0,1.0
InvDesFlow-AL-DPO,Lu3Tl2Ga3Ni_relaxed.cif,-0.0017382503,-5.965898165568924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Tl2Ga3Ni_relaxed.cif,-0.48051226,Lu3Tl2Ga3Ni,4.666666666666667,3.2998316455372216
InvDesFlow-AL-DPO,MgScTl2_relaxed.cif,-0.0012733638,-7.662941196805594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScTl2_relaxed.cif,-0.16958772,MgScTl2,12.0,0.0
InvDesFlow-AL-DPO,Na2DyIn13Hg3_relaxed.cif,-0.0011490658,-0.0028434391239557,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2DyIn13Hg3_relaxed.cif,-0.1669571,Na2DyIn13Hg3,7.842105263157895,1.8991177423861807
InvDesFlow-AL-DPO,LiEuYIn_relaxed.cif,-0.0014344975,-6.244585405558704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEuYIn_relaxed.cif,-0.26004392,LiEuYIn,8.0,0.0
InvDesFlow-AL-DPO,Lu3Ir_relaxed.cif,-4.727766e-05,-4.264002294420983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Lu3Ir_relaxed.cif,-0.60323364,Lu3Ir,4.0,2.449489742783178
InvDesFlow-AL-DPO,LiTm_relaxed.cif,-0.0015936941,-1.413336794375974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTm_relaxed.cif,0.31459802,LiTm,8.0,0.0
InvDesFlow-AL-DPO,LiGaNi4_relaxed.cif,-0.0008696392,-1.2725910791090826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaNi4_relaxed.cif,-0.20259306,LiGaNi4,8.0,0.0
InvDesFlow-AL-DPO,LiZn2_relaxed.cif,-0.0015193969,-0.2777266189413907,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2_relaxed.cif,-0.17523867,LiZn2,12.0,0.0
InvDesFlow-AL-DPO,LiTiVGa6_relaxed.cif,-0.0013710335,-0.2106113278497092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTiVGa6_relaxed.cif,-0.28855228,LiTiVGa6,8.444444444444445,0.49690399499995325
InvDesFlow-AL-DPO,LiMnIrRu_relaxed.cif,-0.0015683472,-5.7627976687235176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnIrRu_relaxed.cif,-0.11252889,LiMnIrRu,8.0,0.0
InvDesFlow-AL-DPO,LiTmMgPt_relaxed.cif,-0.00060043484,-7.434110064552146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmMgPt_relaxed.cif,-0.6791482,LiTmMgPt,8.0,0.0
InvDesFlow-AL-DPO,Mg5Ag_relaxed.cif,3.916025e-05,-1.078669047147944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5Ag_relaxed.cif,-0.12670502,Mg5Ag,12.0,0.0
InvDesFlow-AL-DPO,MgScTlAu_relaxed.cif,-0.0003841035,-5.455839232301775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgScTlAu_relaxed.cif,-0.4772253,MgScTlAu,8.0,0.0
InvDesFlow-AL-DPO,LiPd6RhAu_relaxed.cif,-0.000641156,-8.061145357575404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPd6RhAu_relaxed.cif,-0.15919767,LiPd6RhAu,12.0,0.0
InvDesFlow-AL-DPO,LiSmGe2Au_relaxed.cif,-0.0011705309,-0.0819451024322601,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSmGe2Au_relaxed.cif,-0.64930034,LiSmGe2Au,6.8,4.621688003316537
InvDesFlow-AL-DPO,LiGaSnRh_relaxed.cif,-0.00010699034,-5.4834741164084113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaSnRh_relaxed.cif,-0.5300695,LiGaSnRh,8.0,0.0
InvDesFlow-AL-DPO,LiHo(GaHg)2_relaxed.cif,-0.0027494468,-1.352252635918063e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHo(GaHg)2_relaxed.cif,-0.41680104,LiHo(GaHg)2,7.333333333333333,4.2295258468165065
InvDesFlow-AL-DPO,LiZn2Cu5_relaxed.cif,-0.0011610314,-1.2116951990506518e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn2Cu5_relaxed.cif,-0.07737905,LiZn2Cu5,12.0,0.0
InvDesFlow-AL-DPO,LiTmCdIn_relaxed.cif,-0.0015833899,-0.6208817541280022,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTmCdIn_relaxed.cif,-0.30161864,LiTmCdIn,8.0,0.0
InvDesFlow-AL-DPO,LuAgAu_relaxed.cif,2.6326627e-05,-0.0177980750988092,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuAgAu_relaxed.cif,-0.63232344,LuAgAu,10.0,0.0
InvDesFlow-AL-DPO,LiNdGaGe2_relaxed.cif,-0.00081097335,-0.0304252671098176,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNdGaGe2_relaxed.cif,-0.55827844,LiNdGaGe2,6.8,1.469693845669907
InvDesFlow-AL-DPO,Mn2SnO4_relaxed.cif,0.07696831,-2.129522503509901e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2SnO4_relaxed.cif,-2.042669,Mn2SnO4,5.142857142857143,0.832993127835043
InvDesFlow-AL-DPO,Mg4CdIn2Pb5_relaxed.cif,-0.0010678507,-7.87598261848251e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4CdIn2Pb5_relaxed.cif,0.00093878806,Mg4CdIn2Pb5,10.583333333333334,1.9346977943739834
InvDesFlow-AL-DPO,LiTi2Pd2Pt_relaxed.cif,-0.0003675185,-0.0339083712429713,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTi2Pd2Pt_relaxed.cif,-0.69998896,LiTi2Pd2Pt,11.0,0.5773502691896257
InvDesFlow-AL-DPO,LuTlAgRh_relaxed.cif,-0.0008953586,-0.4731911861775426,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuTlAgRh_relaxed.cif,-0.40665305,LuTlAgRh,8.0,0.0
InvDesFlow-AL-DPO,LiNiPd_relaxed.cif,0.001284603,-1.371172476794828,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiNiPd_relaxed.cif,-0.24790971,LiNiPd,8.0,0.0
InvDesFlow-AL-DPO,LiEr2HO5_relaxed.cif,1.0008544,-0.7478752492217824,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiEr2HO5_relaxed.cif,-2.7953515,LiEr2HO5,2.7777777777777777,1.7497795275581802
InvDesFlow-AL-DPO,Mg(Cd2Ag)2_relaxed.cif,-0.0016270429,-8.055369952136286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg(Cd2Ag)2_relaxed.cif,-0.031490654,Mg(Cd2Ag)2,12.0,0.0
InvDesFlow-AL-DPO,Na2EuYCdH13Pt2_relaxed.cif,0.99669206,-0.0629418698935647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2EuYCdH13Pt2_relaxed.cif,-0.48376364,Na2EuYCdH13Pt2,2.3,1.705872210923198
InvDesFlow-AL-DPO,LiZn3(NiH2)4_relaxed.cif,0.0003501065,-0.0123061411154068,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiZn3(NiH2)4_relaxed.cif,-0.1537586,LiZn3(NiH2)4,2.875,1.2183492931011204
InvDesFlow-AL-DPO,LuGa2Cu_relaxed.cif,-0.0006183386,-9.208329509697273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuGa2Cu_relaxed.cif,-0.4749967,LuGa2Cu,4.5,1.5
InvDesFlow-AL-DPO,Mn2NbV4Fe3_relaxed.cif,-0.0009733178,-1.2397366122919725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2NbV4Fe3_relaxed.cif,-0.20545334,Mn2NbV4Fe3,8.4,1.2
InvDesFlow-AL-DPO,LiGaAgAs_relaxed.cif,-0.002078686,-4.286593085734732,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaAgAs_relaxed.cif,-0.30217528,LiGaAgAs,5.0,4.06201920231798
InvDesFlow-AL-DPO,Mg2ZnAg_relaxed.cif,-0.001349926,-0.7130299950277315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2ZnAg_relaxed.cif,-0.15983407,Mg2ZnAg,8.0,0.0
InvDesFlow-AL-DPO,LiMg2H2Rh5_relaxed.cif,-0.00026173145,-0.0555055656520829,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg2H2Rh5_relaxed.cif,-0.37158978,LiMg2H2Rh5,2.0,1.0954451150103321
InvDesFlow-AL-DPO,Mg2Co_relaxed.cif,0.0002594255,-3.384700568080814,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg2Co_relaxed.cif,0.0023989081,Mg2Co,4.166666666666667,2.1147629234082532
InvDesFlow-AL-DPO,MgTlSe2_relaxed.cif,1.0031347,-0.0104815568075615,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTlSe2_relaxed.cif,-0.84066856,MgTlSe2,3.5,0.5
InvDesFlow-AL-DPO,Na12SnBi3_relaxed.cif,0.9961299,-0.0137544147612959,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na12SnBi3_relaxed.cif,-0.2453088,Na12SnBi3,5.375,2.027159342528357
InvDesFlow-AL-DPO,MgGa4Ir_relaxed.cif,0.001251474,-0.3285181460502844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgGa4Ir_relaxed.cif,-0.3509146,MgGa4Ir,4.166666666666667,2.1147629234082532
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InvDesFlow-AL-DPO,MgSi2H9_relaxed.cif,0.99968815,-0.8762983920264193,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSi2H9_relaxed.cif,-0.1039807,MgSi2H9,1.6666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,LiFeCuAs_relaxed.cif,-0.0011186413,-1.4284138158516205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiFeCuAs_relaxed.cif,-0.12853919,LiFeCuAs,8.0,0.0
InvDesFlow-AL-DPO,MnIn2Rh_relaxed.cif,-0.0012953877,-1.241657350340741,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnIn2Rh_relaxed.cif,-0.09796308,MnIn2Rh,8.0,0.0
InvDesFlow-AL-DPO,Na2CaIn2Au7_relaxed.cif,-0.0005687326,-0.0084479503997853,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2CaIn2Au7_relaxed.cif,-0.40008813,Na2CaIn2Au7,8.416666666666666,3.0945741046045234
InvDesFlow-AL-DPO,MgInRh_relaxed.cif,-0.00018526614,-2.7003260320841228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgInRh_relaxed.cif,-0.47171515,MgInRh,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,MoBr5_relaxed.cif,0.99722004,-0.1155173353925328,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MoBr5_relaxed.cif,-0.979609,MoBr5,1.6666666666666667,1.414213562373095
InvDesFlow-AL-DPO,LiMnVCuNi2(PO6)2_relaxed.cif,0.9998759,-0.0921812533274156,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMnVCuNi2(PO6)2_relaxed.cif,-2.063003,LiMnVCuNi2(PO6)2,2.3,1.452583904633395
InvDesFlow-AL-DPO,LuCoNiP2_relaxed.cif,-0.0014239214,-0.0384703124474751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCoNiP2_relaxed.cif,-1.0163281,LuCoNiP2,6.8,4.621688003316537
InvDesFlow-AL-DPO,MnV3(Fe2Co)4_relaxed.cif,-0.0021810085,-1.189723559745451e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnV3(Fe2Co)4_relaxed.cif,-0.13135435,MnV3(Fe2Co)4,8.0,0.0
InvDesFlow-AL-DPO,LiTl2GeS4_relaxed.cif,1.0010147,-2.283278820292981,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTl2GeS4_relaxed.cif,-0.8612536,LiTl2GeS4,2.75,1.8540496217739157
InvDesFlow-AL-DPO,Na(PrIn3)2_relaxed.cif,-0.00045815855,-0.0125087409082722,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(PrIn3)2_relaxed.cif,-0.38725108,Na(PrIn3)2,9.88888888888889,1.9116278371205837
InvDesFlow-AL-DPO,MgSnIrRh_relaxed.cif,0.00035836175,-1.0093686508751457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSnIrRh_relaxed.cif,-0.4934441,MgSnIrRh,8.0,0.0
InvDesFlow-AL-DPO,LuMg7_relaxed.cif,0.00020204484,-1.2043526086292378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuMg7_relaxed.cif,-0.015655383,LuMg7,12.0,0.0
InvDesFlow-AL-DPO,LiMg2(CdIn2)2_relaxed.cif,-0.00067408755,-0.0093827661611179,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiMg2(CdIn2)2_relaxed.cif,-0.11118843,LiMg2(CdIn2)2,11.666666666666666,0.4714045207910317
InvDesFlow-AL-DPO,Mn2CuNiH_relaxed.cif,-0.0007284507,-3.426776813789926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn2CuNiH_relaxed.cif,-0.027974293,Mn2CuNiH,4.0,4.0
InvDesFlow-AL-DPO,MgAl(TlPd3)2_relaxed.cif,-0.0008273572,-0.718146205247505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgAl(TlPd3)2_relaxed.cif,-0.44685587,MgAl(TlPd3)2,4.0,1.6733200530681511
InvDesFlow-AL-DPO,LiY3Au4_relaxed.cif,-0.0015192106,-7.835041739134521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiY3Au4_relaxed.cif,-0.8221446,LiY3Au4,7.5,0.7071067811865476
InvDesFlow-AL-DPO,Mn6CrIr_relaxed.cif,-0.0025897548,-4.172160973716718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mn6CrIr_relaxed.cif,-0.042644948,Mn6CrIr,12.0,0.0
InvDesFlow-AL-DPO,Na(SrHg)2_relaxed.cif,-0.00078216195,-6.735673574863893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na(SrHg)2_relaxed.cif,-0.4063074,Na(SrHg)2,5.4,1.4966629547095764
InvDesFlow-AL-DPO,LiPdBr6_relaxed.cif,0.9996631,-0.3300573736226806,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiPdBr6_relaxed.cif,-0.9279928,LiPdBr6,2.75,1.3919410907075054
InvDesFlow-AL-DPO,Na2AlSi_relaxed.cif,0.0017572232,-0.0910358143754361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Na2AlSi_relaxed.cif,0.030782685,Na2AlSi,7.0,5.0
InvDesFlow-AL-DPO,Mg5TlIn3Rh_relaxed.cif,-0.00013129786,-0.3716861583673327,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg5TlIn3Rh_relaxed.cif,-0.17840631,Mg5TlIn3Rh,10.3,2.9342801502242417
InvDesFlow-AL-DPO,Mg4Zn3Pd_relaxed.cif,-0.00064428523,-0.0431474505233217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg4Zn3Pd_relaxed.cif,-0.29176182,Mg4Zn3Pd,9.75,0.82915619758885
InvDesFlow-AL-DPO,MgZr(NiP)2_relaxed.cif,-0.00029411912,-1.4997619125464709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZr(NiP)2_relaxed.cif,-0.91346204,MgZr(NiP)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,MgSc2C_relaxed.cif,-0.001400359,-1.3236349402013892e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSc2C_relaxed.cif,-0.2867418,MgSc2C,6.0,3.6742346141747673
InvDesFlow-AL-DPO,LiLaPrAl_relaxed.cif,-0.0006898865,-4.76191101119594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiLaPrAl_relaxed.cif,-0.16948412,LiLaPrAl,8.0,0.0
InvDesFlow-AL-DPO,LiGaNiIr_relaxed.cif,-0.001455754,-1.7295255143641757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiGaNiIr_relaxed.cif,-0.39996386,LiGaNiIr,8.0,0.0
InvDesFlow-AL-DPO,LiVSe3_relaxed.cif,0.0009877272,-0.0426332302725636,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVSe3_relaxed.cif,-1.1276375,LiVSe3,3.6,1.2806248474865698
InvDesFlow-AL-DPO,MgZnAgAu_relaxed.cif,0.00039673597,-4.671270851134143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgZnAgAu_relaxed.cif,-0.29581797,MgZnAgAu,9.0,0.0
InvDesFlow-AL-DPO,LiSb(HSe4)2_relaxed.cif,0.9988078,-0.1749089537641862,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSb(HSe4)2_relaxed.cif,-0.60321593,LiSb(HSe4)2,1.5833333333333333,0.9537935951882998
InvDesFlow-AL-DPO,MgTiMnPb2O7_relaxed.cif,0.99937725,-0.372274567379816,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTiMnPb2O7_relaxed.cif,-2.3313756,MgTiMnPb2O7,2.8333333333333335,1.1426091000668408
InvDesFlow-AL-DPO,MgSn_relaxed.cif,-0.00051716715,-0.0579265934176348,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgSn_relaxed.cif,-0.109857336,MgSn,8.5,2.179449471770337
InvDesFlow-AL-DPO,MnTl2AgSe6_relaxed.cif,1.0013299,-0.0912438734528672,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnTl2AgSe6_relaxed.cif,-0.39355135,MnTl2AgSe6,2.6,1.4966629547095767
InvDesFlow-AL-DPO,LiSbH2C2SO11_relaxed.cif,0.9989791,-1.1004970543018853,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiSbH2C2SO11_relaxed.cif,-1.7695849,LiSbH2C2SO11,1.7222222222222223,1.2825995978461329
InvDesFlow-AL-DPO,MnZnFeCo_relaxed.cif,-0.0018952154,-8.662952270107698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnZnFeCo_relaxed.cif,0.0021538585,MnZnFeCo,8.25,0.4330127018922193
InvDesFlow-AL-DPO,LiTbEuHo_relaxed.cif,-0.00083426386,-1.030287843037157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbEuHo_relaxed.cif,0.055016562,LiTbEuHo,8.0,0.0
InvDesFlow-AL-DPO,Mg6InGa_relaxed.cif,0.00047945604,-6.388606696063364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg6InGa_relaxed.cif,-0.076050416,Mg6InGa,12.0,0.0
InvDesFlow-AL-DPO,LiTb(CuAg)2_relaxed.cif,-0.0014788657,-1.1950026570498664,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTb(CuAg)2_relaxed.cif,-0.22031294,LiTb(CuAg)2,8.0,3.7859388972001824
InvDesFlow-AL-DPO,MnV3(GaFe)2_relaxed.cif,-0.001066979,-1.6071365943767004,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MnV3(GaFe)2_relaxed.cif,-0.20822202,MnV3(GaFe)2,7.5,3.8078865529319543
InvDesFlow-AL-DPO,LiHg3_relaxed.cif,-0.004080981,-0.0066831714308113,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiHg3_relaxed.cif,-0.20562002,LiHg3,8.333333333333334,1.8856180831641267
InvDesFlow-AL-DPO,MgTl2AuBr6_relaxed.cif,0.99799526,-2.355827586759237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgTl2AuBr6_relaxed.cif,-1.2018348,MgTl2AuBr6,2.9,2.118962010041709
InvDesFlow-AL-DPO,Mg3NbH8_relaxed.cif,-0.0013491847,-4.53148331664778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/Mg3NbH8_relaxed.cif,-0.31975198,Mg3NbH8,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,LiVRhO4_relaxed.cif,0.9989432,-0.1939816929635863,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiVRhO4_relaxed.cif,-1.95486,LiVRhO4,4.285714285714286,0.8806305718527108
InvDesFlow-AL-DPO,N4O12F_relaxed.cif,0.9993293,-0.4958345610059174,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/N4O12F_relaxed.cif,-0.70699275,N4O12F,1.411764705882353,0.7714633558002355
InvDesFlow-AL-DPO,LiTbErCu_relaxed.cif,-0.00041174516,-7.492958339759924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiTbErCu_relaxed.cif,-0.04995802,LiTbErCu,8.0,0.0
InvDesFlow-AL-DPO,MgCd7PbO9_relaxed.cif,0.9985739,-0.0597284440379695,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/MgCd7PbO9_relaxed.cif,-1.4940751,MgCd7PbO9,3.5555555555555554,1.3425606637327303
InvDesFlow-AL-DPO,LuCuTe_relaxed.cif,-0.000340119,-0.4995452230212157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuCuTe_relaxed.cif,-1.0317396,LuCuTe,5.333333333333333,2.6246692913372702
InvDesFlow-AL-DPO,LiInCuHg_relaxed.cif,-0.0014108866,-7.303336094539037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiInCuHg_relaxed.cif,-0.17027333,LiInCuHg,8.0,0.0
InvDesFlow-AL-DPO,LuTiFe4_relaxed.cif,-0.0020893887,-1.0221403978950997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LuTiFe4_relaxed.cif,-0.22894508,LuTiFe4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,LiErZnAgAu4_relaxed.cif,-0.0009815283,-0.6480436934551826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part0/LiErZnAgAu4_relaxed.cif,-0.519935,LiErZnAgAu4,7.375,1.79843682124227
InvDesFlow-AL-DPO,Rb3(NaBi2)2_relaxed.cif,-0.0027010292,-0.4267748680693206,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3(NaBi2)2_relaxed.cif,-0.39257956,Rb3(NaBi2)2,6.0,1.5634719199411433
InvDesFlow-AL-DPO,Pr5SiTe5_relaxed.cif,0.0040910766,-9.60451543254295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5SiTe5_relaxed.cif,-1.5827785,Pr5SiTe5,5.454545454545454,0.655554777357089
InvDesFlow-AL-DPO,Pr2CBr_relaxed.cif,-0.0010369197,-1.725755276056569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2CBr_relaxed.cif,-0.9875592,Pr2CBr,4.5,1.5
InvDesFlow-AL-DPO,RbHg3Pd_relaxed.cif,-0.0010881722,-0.0453672441308781,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHg3Pd_relaxed.cif,-0.20204592,RbHg3Pd,3.0,1.6733200530681511
InvDesFlow-AL-DPO,Rb2LaCdI6_relaxed.cif,0.99725103,-0.3023051268348324,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LaCdI6_relaxed.cif,-1.604684,Rb2LaCdI6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,Pr4GeAsI2_relaxed.cif,-0.00036345422,-4.318883387566317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4GeAsI2_relaxed.cif,-1.3045471,Pr4GeAsI2,4.5,1.5
InvDesFlow-AL-DPO,NdTmMgSc_relaxed.cif,-0.0005277768,-0.1139919476910059,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTmMgSc_relaxed.cif,0.009448037,NdTmMgSc,12.0,0.0
InvDesFlow-AL-DPO,Rb2In7Au_relaxed.cif,-0.0021559559,-0.0195564820662539,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2In7Au_relaxed.cif,-0.20337704,Rb2In7Au,5.5,1.6278820596099706
InvDesFlow-AL-DPO,RbDy(SnBr4)2_relaxed.cif,0.9987949,-0.4891522382168897,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbDy(SnBr4)2_relaxed.cif,-1.6576246,RbDy(SnBr4)2,2.5,1.6072751268321592
InvDesFlow-AL-DPO,Ni2Sn2HPd2_relaxed.cif,-0.00025454536,-1.0499292112760052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni2Sn2HPd2_relaxed.cif,-0.34321874,Ni2Sn2HPd2,3.4285714285714284,3.5398604838182477
InvDesFlow-AL-DPO,Rb2LiAgBr4_relaxed.cif,0.9971254,-0.1028339287527128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LiAgBr4_relaxed.cif,-1.5608702,Rb2LiAgBr4,4.0,2.449489742783178
InvDesFlow-AL-DPO,NdTl2CdF6_relaxed.cif,0.009986974,-3.9239872720961912,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTl2CdF6_relaxed.cif,-2.9986067,NdTl2CdF6,3.2,2.3151673805580453
InvDesFlow-AL-DPO,Pr8Hg2Os_relaxed.cif,-0.0007082224,2.607008512931523e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8Hg2Os_relaxed.cif,-0.21128498,Pr8Hg2Os,3.090909090909091,1.6211413181933645
InvDesFlow-AL-DPO,P3(HO3)4_relaxed.cif,0.99968135,-0.699119792160548,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/P3(HO3)4_relaxed.cif,-1.9379725,P3(HO3)4,1.6842105263157894,1.0286747518785297
InvDesFlow-AL-DPO,OsRu2PtRh2_relaxed.cif,-0.0015861094,5.696788842234003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/OsRu2PtRh2_relaxed.cif,0.0041943192,OsRu2PtRh2,12.0,0.0
InvDesFlow-AL-DPO,Rb(RhSe2)4_relaxed.cif,-8.214265e-05,-7.739968766620926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb(RhSe2)4_relaxed.cif,-0.81138027,Rb(RhSe2)4,4.153846153846154,1.4595127662315595
InvDesFlow-AL-DPO,Pr2Fe2Pt3_relaxed.cif,-0.0015212819,-9.40358884326584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Fe2Pt3_relaxed.cif,-0.65882504,Pr2Fe2Pt3,4.857142857142857,0.6388765649999399
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InvDesFlow-AL-DPO,Rb4Se2O5_relaxed.cif,0.9990201,-0.6829164920704704,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4Se2O5_relaxed.cif,-1.7239941,Rb4Se2O5,2.8181818181818183,2.124240262826895
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InvDesFlow-AL-DPO,NdZnGeRh2_relaxed.cif,0.00089251995,-9.058539302569865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZnGeRh2_relaxed.cif,-0.74300086,NdZnGeRh2,6.8,4.621688003316537
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InvDesFlow-AL-DPO,NdSmGaSi_relaxed.cif,0.00026631728,-0.054752738684239,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSmGaSi_relaxed.cif,-0.67326176,NdSmGaSi,4.5,2.5
InvDesFlow-AL-DPO,PrTmAgSn_relaxed.cif,0.000680808,-0.5995660732690216,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTmAgSn_relaxed.cif,-0.5769341,PrTmAgSn,6.75,0.4330127018922193
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InvDesFlow-AL-DPO,PrGa2CoIr_relaxed.cif,-0.00043213367,-0.0459494567492263,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrGa2CoIr_relaxed.cif,-0.6017077,PrGa2CoIr,6.8,4.621688003316537
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InvDesFlow-AL-DPO,Rb2Hg6Au_relaxed.cif,-0.0008835271,-0.3047538979653622,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Hg6Au_relaxed.cif,-0.22328532,Rb2Hg6Au,4.0,4.546060565661952
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InvDesFlow-AL-DPO,Rb3Zr3MnTe8_relaxed.cif,0.0038010776,-4.1158241733874975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Zr3MnTe8_relaxed.cif,-1.1892749,Rb3Zr3MnTe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,NdSm2Ru_relaxed.cif,0.00026338547,-0.2908348278748801,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSm2Ru_relaxed.cif,-0.19262156,NdSm2Ru,3.0,1.7320508075688772
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InvDesFlow-AL-DPO,Rb2LiWO6_relaxed.cif,0.9980979,-0.1259539209428481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LiWO6_relaxed.cif,-1.9028593,Rb2LiWO6,3.7,3.8223029707232783
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InvDesFlow-AL-DPO,Rb3Tm(AgCl4)2_relaxed.cif,0.99958026,-0.1372138113506731,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Tm(AgCl4)2_relaxed.cif,-1.9771855,Rb3Tm(AgCl4)2,2.857142857142857,1.505093393264677
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InvDesFlow-AL-DPO,RbCo(PdBr3)2_relaxed.cif,0.0018156581,-0.0418186019041976,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCo(PdBr3)2_relaxed.cif,-0.5054152,RbCo(PdBr3)2,4.2,1.469693845669907
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InvDesFlow-AL-DPO,Pr4GeRhI2_relaxed.cif,0.00015233457,-8.210754918160115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4GeRhI2_relaxed.cif,-1.0916765,Pr4GeRhI2,4.5,1.5
InvDesFlow-AL-DPO,NdYPSe_relaxed.cif,-0.0014148653,-8.313866219505712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdYPSe_relaxed.cif,-1.9154034,NdYPSe,6.0,0.0
InvDesFlow-AL-DPO,Pr5Ge11_relaxed.cif,-0.0003381893,-0.0413561581157991,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Ge11_relaxed.cif,-0.6030192,Pr5Ge11,4.875,2.54644359843292
InvDesFlow-AL-DPO,Pr2ScCuTe5_relaxed.cif,1.0012302,-0.0360998126723361,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2ScCuTe5_relaxed.cif,-1.2576941,Pr2ScCuTe5,4.555555555555555,2.543449587168799
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InvDesFlow-AL-DPO,RbLi2ZrHF7_relaxed.cif,1.0012192,-0.0940243357956813,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLi2ZrHF7_relaxed.cif,-3.271978,RbLi2ZrHF7,2.4166666666666665,1.7539637649874324
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InvDesFlow-AL-DPO,PrDyTe2_relaxed.cif,-0.001176104,-3.4274785458280216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDyTe2_relaxed.cif,-1.5632809,PrDyTe2,6.0,0.0
InvDesFlow-AL-DPO,PH3S8_relaxed.cif,1.0005145,-0.2379540171988309,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PH3S8_relaxed.cif,-0.44395748,PH3S8,1.75,0.5951190357119042
InvDesFlow-AL-DPO,NdY2TmIn2_relaxed.cif,0.0003067106,-0.0136077434808047,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdY2TmIn2_relaxed.cif,-0.37160498,NdY2TmIn2,7.0,1.8257418583505538
InvDesFlow-AL-DPO,RbHg3F6_relaxed.cif,0.9997648,-5.135228650098252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHg3F6_relaxed.cif,-1.9550234,RbHg3F6,3.9,1.374772708486752
InvDesFlow-AL-DPO,Rb2NaPbF6_relaxed.cif,0.0033626333,-3.3342416045466563,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2NaPbF6_relaxed.cif,-2.8542724,Rb2NaPbF6,4.8,3.919183588453085
InvDesFlow-AL-DPO,NdTmCdIn_relaxed.cif,-0.0003464371,-4.5764723102156376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTmCdIn_relaxed.cif,-0.40286362,NdTmCdIn,8.0,0.0
InvDesFlow-AL-DPO,Rb3Zr3ScSe8_relaxed.cif,1.0003654,-1.1434714824593585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Zr3ScSe8_relaxed.cif,-1.7081366,Rb3Zr3ScSe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Rb2SrLi_relaxed.cif,-0.0048310533,-0.1467290527542203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SrLi_relaxed.cif,-0.07080938,Rb2SrLi,6.0,2.0
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InvDesFlow-AL-DPO,Rb6Hg2SO_relaxed.cif,0.99796546,-0.0154424089812292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb6Hg2SO_relaxed.cif,-0.8678727,Rb6Hg2SO,1.8,1.5362291495737217
InvDesFlow-AL-DPO,Pr3Ni(RuN4)2_relaxed.cif,0.005497955,-1.3532893115040718,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Ni(RuN4)2_relaxed.cif,-0.59121084,Pr3Ni(RuN4)2,2.7142857142857144,1.5319721849662296
InvDesFlow-AL-DPO,PrY2ScIn4_relaxed.cif,7.8160316e-05,-7.939242119390902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrY2ScIn4_relaxed.cif,-0.4779701,PrY2ScIn4,8.0,0.0
InvDesFlow-AL-DPO,RbH5Pd3_relaxed.cif,0.0015485398,-0.0229683974869987,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbH5Pd3_relaxed.cif,-0.2240307,RbH5Pd3,2.9444444444444446,1.2680791345014808
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InvDesFlow-AL-DPO,Pr2MgTl_relaxed.cif,-0.00017248839,-2.5396164834489373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2MgTl_relaxed.cif,-0.25651458,Pr2MgTl,8.0,0.0
InvDesFlow-AL-DPO,PrSmCuHgSe6_relaxed.cif,0.9995229,-0.1030645174319282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmCuHgSe6_relaxed.cif,-1.0726591,PrSmCuHgSe6,3.3,2.3685438564654024
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InvDesFlow-AL-DPO,PrTmCd2_relaxed.cif,-0.0009223074,-7.500486552675306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTmCd2_relaxed.cif,-0.32978463,PrTmCd2,8.0,0.0
InvDesFlow-AL-DPO,Rb3NaLi2(PtO4)2_relaxed.cif,0.99613345,-1.7643468556574778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3NaLi2(PtO4)2_relaxed.cif,-1.4398357,Rb3NaLi2(PtO4)2,4.0,2.0
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InvDesFlow-AL-DPO,PrNiSnAu_relaxed.cif,-5.1148236e-06,-0.5447592419329387,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNiSnAu_relaxed.cif,-0.6499639,PrNiSnAu,6.0,1.8708286933869707
InvDesFlow-AL-DPO,Ni7IrPt4_relaxed.cif,-0.00063506514,-7.207131730576924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni7IrPt4_relaxed.cif,-0.053281322,Ni7IrPt4,12.0,0.0
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InvDesFlow-AL-DPO,RbH7N2Cl_relaxed.cif,1.0004207,-0.2069622178624501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbH7N2Cl_relaxed.cif,-1.3145717,RbH7N2Cl,2.0,1.5954480704349312
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InvDesFlow-AL-DPO,Pr5TmSe6_relaxed.cif,0.0018014275,-6.476692074510378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5TmSe6_relaxed.cif,-2.0382845,Pr5TmSe6,6.0,0.0
InvDesFlow-AL-DPO,Rb(TlZn)2_relaxed.cif,-0.00039163232,-6.178559559521522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb(TlZn)2_relaxed.cif,-0.072648324,Rb(TlZn)2,5.2,5.5641710972974225
InvDesFlow-AL-DPO,PdRhW2_relaxed.cif,-2.1819025e-05,-5.363118674463472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PdRhW2_relaxed.cif,-0.12890331,PdRhW2,12.0,0.0
InvDesFlow-AL-DPO,PrSmTeAs_relaxed.cif,-0.00023729354,-6.258353157272874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmTeAs_relaxed.cif,-1.6258681,PrSmTeAs,6.0,0.0
InvDesFlow-AL-DPO,Rb3Sm(YTe3)2_relaxed.cif,0.9980986,-0.1167485586582425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Sm(YTe3)2_relaxed.cif,-1.5022056,Rb3Sm(YTe3)2,4.5,1.5
InvDesFlow-AL-DPO,Rb2Na7_relaxed.cif,-0.0017243847,-1.5664144243626762e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Na7_relaxed.cif,0.03383866,Rb2Na7,6.888888888888889,2.3778816176702997
InvDesFlow-AL-DPO,Rb10O_relaxed.cif,-0.0016914755,-0.2202113976510304,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb10O_relaxed.cif,-0.3242907,Rb10O,4.636363636363637,4.140108195176618
InvDesFlow-AL-DPO,PrY4Tl_relaxed.cif,-0.0004051812,-0.169328874752996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrY4Tl_relaxed.cif,-0.12306821,PrY4Tl,11.333333333333334,1.4907119849998596
InvDesFlow-AL-DPO,Rb2Sr2H3_relaxed.cif,-0.0020114407,-0.8494231028925299,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Sr2H3_relaxed.cif,-0.48063064,Rb2Sr2H3,5.714285714285714,2.710523708715754
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InvDesFlow-AL-DPO,Rb2Cd2Pt_relaxed.cif,9.4771385e-05,-0.6737654832043399,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Cd2Pt_relaxed.cif,-0.18730317,Rb2Cd2Pt,4.0,2.0
InvDesFlow-AL-DPO,Pr2NiHgAu_relaxed.cif,-0.0015590973,-7.002054623180005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2NiHgAu_relaxed.cif,-0.56136215,Pr2NiHgAu,3.2,1.6
InvDesFlow-AL-DPO,PPd7_relaxed.cif,-0.00011125952,-0.7272849674382985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PPd7_relaxed.cif,-0.27088052,PPd7,3.0,3.774917217635375
InvDesFlow-AL-DPO,Ni3Ru2Rh5_relaxed.cif,-0.0008203164,-3.809075118835133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni3Ru2Rh5_relaxed.cif,0.010467514,Ni3Ru2Rh5,12.0,0.0
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InvDesFlow-AL-DPO,P2F7_relaxed.cif,1.0022737,-0.5933871788062556,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/P2F7_relaxed.cif,-2.8129976,P2F7,1.5555555555555556,1.0657403385139377
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InvDesFlow-AL-DPO,Rb2SmTlO4_relaxed.cif,0.9988071,-1.1096063055522004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SmTlO4_relaxed.cif,-2.127142,Rb2SmTlO4,4.5,1.5
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InvDesFlow-AL-DPO,PrScCu_relaxed.cif,9.409338e-05,-7.502895366333178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrScCu_relaxed.cif,-0.1563039,PrScCu,3.6666666666666665,1.699673171197595
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InvDesFlow-AL-DPO,NdSn2Au3_relaxed.cif,0.00178634,-1.5011252564469184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSn2Au3_relaxed.cif,-0.48728514,NdSn2Au3,6.0,0.0
InvDesFlow-AL-DPO,Rb5Li4Br11_relaxed.cif,0.9973601,-0.324226691174662,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb5Li4Br11_relaxed.cif,-1.7659732,Rb5Li4Br11,3.1,1.3379088160259651
InvDesFlow-AL-DPO,RbH2F5_relaxed.cif,1.0009502,-1.631429224344235,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbH2F5_relaxed.cif,-1.8839687,RbH2F5,1.75,1.984313483298443
InvDesFlow-AL-DPO,Rb3Ag2(HgI4)3_relaxed.cif,0.99858475,-0.2189218523093987,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ag2(HgI4)3_relaxed.cif,-0.8040488,Rb3Ag2(HgI4)3,2.5,1.3601470508735443
InvDesFlow-AL-DPO,Rb2ScSnHgF6_relaxed.cif,1.0011244,-0.6785019103233327,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2ScSnHgF6_relaxed.cif,-3.057277,Rb2ScSnHgF6,2.3636363636363638,1.3666633071248098
InvDesFlow-AL-DPO,NdZn2(InAg)2_relaxed.cif,-0.0006393902,-0.519802985364773,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZn2(InAg)2_relaxed.cif,-0.2579001,NdZn2(InAg)2,6.285714285714286,1.4846149779161804
InvDesFlow-AL-DPO,NdSm(CrN2)2_relaxed.cif,0.001322329,-1.7949829834341326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSm(CrN2)2_relaxed.cif,-1.2060069,NdSm(CrN2)2,4.0,2.449489742783178
InvDesFlow-AL-DPO,NdSm2HoCd2_relaxed.cif,-0.0004500039,-4.429989013868445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSm2HoCd2_relaxed.cif,-0.20749249,NdSm2HoCd2,5.5,1.2583057392117916
InvDesFlow-AL-DPO,Rb3Tl2PbF12_relaxed.cif,1.001222,-0.9782423396932316,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Tl2PbF12_relaxed.cif,-2.519846,Rb3Tl2PbF12,3.388888888888889,3.1647167485835808
InvDesFlow-AL-DPO,Rb5Na5Pb2_relaxed.cif,-0.0021218657,-0.9350327348632038,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb5Na5Pb2_relaxed.cif,-0.12521264,Rb5Na5Pb2,5.333333333333333,2.357022603955158
InvDesFlow-AL-DPO,Pr(MgAg)2_relaxed.cif,0.00014338642,-0.2344974954233455,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(MgAg)2_relaxed.cif,-0.25342923,Pr(MgAg)2,6.0,1.0954451150103321
InvDesFlow-AL-DPO,Rb2AsIBr5_relaxed.cif,0.99894893,-0.06204767876917,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2AsIBr5_relaxed.cif,-1.3920381,Rb2AsIBr5,3.5555555555555554,3.095197394929804
InvDesFlow-AL-DPO,Rb(Tl2Pb)2_relaxed.cif,0.00017807633,-5.58680652480324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb(Tl2Pb)2_relaxed.cif,-0.078614265,Rb(Tl2Pb)2,6.285714285714286,1.4846149779161804
InvDesFlow-AL-DPO,PrNiBC_relaxed.cif,-0.0005804673,-6.792417653351021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNiBC_relaxed.cif,-0.3777138,PrNiBC,2.75,1.7853571071357126
InvDesFlow-AL-DPO,Rb3ErSn2S5_relaxed.cif,0.99948514,-0.1720832895013661,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3ErSn2S5_relaxed.cif,-1.4495689,Rb3ErSn2S5,3.1818181818181817,1.2662171161076472
InvDesFlow-AL-DPO,Pt3Pb4Au3_relaxed.cif,0.00029983371,-0.4194101999360996,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pt3Pb4Au3_relaxed.cif,-0.098315276,Pt3Pb4Au3,7.3,2.9342801502242417
InvDesFlow-AL-DPO,Rb4Ho3ScTe8_relaxed.cif,0.99804544,-1.0385739330231777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4Ho3ScTe8_relaxed.cif,-1.4705267,Rb4Ho3ScTe8,4.5,1.5
InvDesFlow-AL-DPO,Rb5O2_relaxed.cif,1.0001061,-0.2447159764640778,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb5O2_relaxed.cif,-1.0559694,Rb5O2,3.4285714285714284,1.6781914463529615
InvDesFlow-AL-DPO,NiRh3Br8_relaxed.cif,0.0011880435,-0.0205150173718185,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiRh3Br8_relaxed.cif,-0.5531175,NiRh3Br8,3.3333333333333335,1.3743685418725535
InvDesFlow-AL-DPO,P2IrBrO8_relaxed.cif,-0.0019953027,-0.4923226051084459,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/P2IrBrO8_relaxed.cif,-1.7403574,P2IrBrO8,2.0,1.632993161855452
InvDesFlow-AL-DPO,PrHo2NbAl8_relaxed.cif,-0.00010292232,-1.1359951194811477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHo2NbAl8_relaxed.cif,-0.4674724,PrHo2NbAl8,9.25,4.602988159880492
InvDesFlow-AL-DPO,PtPb6_relaxed.cif,-0.00093706325,-0.641614518223225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PtPb6_relaxed.cif,-0.054608822,PtPb6,5.714285714285714,4.462999814803803
InvDesFlow-AL-DPO,Ni4Pd2Au5_relaxed.cif,0.00044383854,-5.681802300083661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni4Pd2Au5_relaxed.cif,0.0046177357,Ni4Pd2Au5,8.818181818181818,2.16661368869327
InvDesFlow-AL-DPO,PrDy2Er8Mg_relaxed.cif,-0.0013736486,-0.2788495531195187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDy2Er8Mg_relaxed.cif,0.008554101,PrDy2Er8Mg,11.666666666666666,0.8498365855987974
InvDesFlow-AL-DPO,RbCu4Ag2S9_relaxed.cif,0.021618418,-0.5458682551103142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCu4Ag2S9_relaxed.cif,-0.50954294,RbCu4Ag2S9,3.0,1.4577379737113252
InvDesFlow-AL-DPO,RbHg3Au2_relaxed.cif,-0.0013958327,-5.612882974379549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHg3Au2_relaxed.cif,-0.18285488,RbHg3Au2,5.0,1.4142135623730951
InvDesFlow-AL-DPO,Rb2GaPbCl6_relaxed.cif,0.99969995,-0.4444542347717226,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2GaPbCl6_relaxed.cif,-1.8165458,Rb2GaPbCl6,3.0,1.9493588689617927
InvDesFlow-AL-DPO,NdSmDy7In_relaxed.cif,-0.0006075874,-0.1876458840527721,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSmDy7In_relaxed.cif,-0.077497,NdSmDy7In,11.9,0.3
InvDesFlow-AL-DPO,Pr2TmHg8_relaxed.cif,-0.0018590167,-2.907450367854828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2TmHg8_relaxed.cif,-0.38475174,Pr2TmHg8,8.181818181818182,1.526623238522424
InvDesFlow-AL-DPO,Rb2PdPb7_relaxed.cif,7.499382e-05,-6.005075380076093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2PdPb7_relaxed.cif,-0.1572761,Rb2PdPb7,3.8,3.5156791662493894
InvDesFlow-AL-DPO,Rb2TlH6Pt_relaxed.cif,-0.00047299638,-2.6978989380897345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2TlH6Pt_relaxed.cif,-0.3319268,Rb2TlH6Pt,4.2,4.354308211415448
InvDesFlow-AL-DPO,PrZnP2Ru_relaxed.cif,-0.0012294687,-0.1913140696200495,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrZnP2Ru_relaxed.cif,-0.89904165,PrZnP2Ru,4.8,1.6000000000000003
InvDesFlow-AL-DPO,PtRhAu2_relaxed.cif,6.821379e-05,-2.0872587765133955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PtRhAu2_relaxed.cif,-0.017012298,PtRhAu2,12.0,0.0
InvDesFlow-AL-DPO,Rb2CdSb_relaxed.cif,0.99829865,-1.191137706760077,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2CdSb_relaxed.cif,-0.27875054,Rb2CdSb,8.0,0.0
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InvDesFlow-AL-DPO,Rb4HgPb3F12_relaxed.cif,0.9976412,-0.3102185529323855,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4HgPb3F12_relaxed.cif,-2.6780941,Rb4HgPb3F12,3.55,1.9615045245933034
InvDesFlow-AL-DPO,NdSm_relaxed.cif,-0.00051570684,-0.4274847031228727,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSm_relaxed.cif,0.014964208,NdSm,12.0,0.0
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InvDesFlow-AL-DPO,Pr4ZrHg5_relaxed.cif,-0.0017079972,-4.4708063640431575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4ZrHg5_relaxed.cif,-0.39839017,Pr4ZrHg5,8.4,0.4898979485566356
InvDesFlow-AL-DPO,Pr5Au2_relaxed.cif,-0.00035394728,-5.440027185077271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Au2_relaxed.cif,-0.45761752,Pr5Au2,4.0,2.0
InvDesFlow-AL-DPO,Rb2AgHgBr6_relaxed.cif,-0.0018845126,-6.49052475195544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2AgHgBr6_relaxed.cif,-1.220719,Rb2AgHgBr6,2.6,2.374868417407584
InvDesFlow-AL-DPO,NdTm2Au_relaxed.cif,0.00022984296,-6.938105311312765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTm2Au_relaxed.cif,-0.49560937,NdTm2Au,3.5,2.179449471770337
InvDesFlow-AL-DPO,PrTlCd2_relaxed.cif,-0.0012768097,-0.4347783121204426,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTlCd2_relaxed.cif,-0.32410586,PrTlCd2,12.0,0.0
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InvDesFlow-AL-DPO,NiTeRh_relaxed.cif,-0.00062911585,-0.8580897024187637,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiTeRh_relaxed.cif,-0.06067963,NiTeRh,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,Pr2Tl2Cd7Au_relaxed.cif,-0.0017191246,-7.213310536864115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Tl2Cd7Au_relaxed.cif,-0.28257254,Pr2Tl2Cd7Au,5.333333333333333,2.3921166824012206
InvDesFlow-AL-DPO,Rb2NiH6Pt_relaxed.cif,0.9957639,-1.7269749253011913e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2NiH6Pt_relaxed.cif,-0.2755968,Rb2NiH6Pt,4.8,3.919183588453085
InvDesFlow-AL-DPO,RbHf(AgI4)2_relaxed.cif,0.9989245,-0.1127278064235127,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHf(AgI4)2_relaxed.cif,-1.028826,RbHf(AgI4)2,2.75,1.6393596310755
InvDesFlow-AL-DPO,Rb2BiSe3_relaxed.cif,0.99845326,-0.3247933129265939,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2BiSe3_relaxed.cif,-0.9764749,Rb2BiSe3,3.0,2.23606797749979
InvDesFlow-AL-DPO,PrSn2Ge_relaxed.cif,-7.2110444e-05,-1.4742788368668245,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSn2Ge_relaxed.cif,-0.3795058,PrSn2Ge,12.0,0.0
InvDesFlow-AL-DPO,Rb3NaH4_relaxed.cif,0.9968655,-1.365453425763404,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3NaH4_relaxed.cif,-0.2204579,Rb3NaH4,2.5,1.5
InvDesFlow-AL-DPO,Rb2NaPCl6_relaxed.cif,0.99943805,-1.142609154341376,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2NaPCl6_relaxed.cif,-1.7784753,Rb2NaPCl6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Pr3ErTe4_relaxed.cif,0.0020413324,-0.9957739403778076,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3ErTe4_relaxed.cif,-1.6011171,Pr3ErTe4,6.0,0.0
InvDesFlow-AL-DPO,NiMoOsRh_relaxed.cif,-0.0012473464,-3.91653276626723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiMoOsRh_relaxed.cif,-0.14307857,NiMoOsRh,11.0,1.7320508075688772
InvDesFlow-AL-DPO,Rb3Ta2Cd2O9_relaxed.cif,0.99915695,-0.4086712638371451,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ta2Cd2O9_relaxed.cif,-2.4885032,Rb3Ta2Cd2O9,2.5625,1.6944302139657448
InvDesFlow-AL-DPO,PrGaRh_relaxed.cif,-0.0009766817,-5.502422890856234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrGaRh_relaxed.cif,-0.7914752,PrGaRh,6.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Pr3Er3Tm2_relaxed.cif,-0.0007631257,-0.3129066522439669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Er3Tm2_relaxed.cif,0.016573355,Pr3Er3Tm2,12.0,0.0
InvDesFlow-AL-DPO,Rb2Tl5_relaxed.cif,0.00048729777,-0.2277699197440012,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Tl5_relaxed.cif,-0.110786214,Rb2Tl5,4.285714285714286,1.4846149779161804
InvDesFlow-AL-DPO,RbLiMnAs2O7_relaxed.cif,0.99942553,-0.3022876144980161,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLiMnAs2O7_relaxed.cif,-2.0257483,RbLiMnAs2O7,2.6666666666666665,2.2852182001336816
InvDesFlow-AL-DPO,Rb2Tm3MnCl12_relaxed.cif,1.002575,-0.0211965066139597,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Tm3MnCl12_relaxed.cif,-2.458376,Rb2Tm3MnCl12,3.1666666666666665,1.7716909687891083
InvDesFlow-AL-DPO,Pr3Al3Zn8_relaxed.cif,-0.0017034188,3.681450781752284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Al3Zn8_relaxed.cif,-0.40571016,Pr3Al3Zn8,6.0,4.750939756661683
InvDesFlow-AL-DPO,PrNdAl2_relaxed.cif,0.0001447536,-0.3115736922740634,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNdAl2_relaxed.cif,-0.31263077,PrNdAl2,8.0,0.0
InvDesFlow-AL-DPO,Rb3Ga2AgBr10_relaxed.cif,0.9981562,-0.14627620933479,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ga2AgBr10_relaxed.cif,-1.5611744,Rb3Ga2AgBr10,2.1875,1.6665364532466729
InvDesFlow-AL-DPO,Rb4Na_relaxed.cif,0.0006792173,-0.0338495718631715,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4Na_relaxed.cif,-0.03258887,Rb4Na,2.4,1.8547236990991407
InvDesFlow-AL-DPO,PH7CO11_relaxed.cif,0.99877024,-0.3760241094287856,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PH7CO11_relaxed.cif,-1.4858975,PH7CO11,1.4,0.66332495807108
InvDesFlow-AL-DPO,Rb8HgO_relaxed.cif,-0.0008508414,-0.0354260024667579,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb8HgO_relaxed.cif,-0.490578,Rb8HgO,2.0,2.0
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InvDesFlow-AL-DPO,Rb4In3Pb_relaxed.cif,0.0058304034,-0.0029757193314481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4In3Pb_relaxed.cif,-0.14093632,Rb4In3Pb,4.5,2.5
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InvDesFlow-AL-DPO,Rb4O_relaxed.cif,1.0001951,-0.1691655136912701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4O_relaxed.cif,-0.73699236,Rb4O,2.1,1.3
InvDesFlow-AL-DPO,PdAu18_relaxed.cif,0.0011212677,1.3629924877384273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PdAu18_relaxed.cif,0.021980211,PdAu18,9.0,1.2139539573337679
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InvDesFlow-AL-DPO,RbCe(GaBr4)2_relaxed.cif,0.99865365,-0.1467164481682208,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCe(GaBr4)2_relaxed.cif,-1.6591003,RbCe(GaBr4)2,2.1666666666666665,1.8181186857726195
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InvDesFlow-AL-DPO,Rb6SeS2_relaxed.cif,0.997545,-1.2221867609805521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb6SeS2_relaxed.cif,-1.0427821,Rb6SeS2,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,NdSmCuIr_relaxed.cif,-0.000505276,-6.065708818037283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSmCuIr_relaxed.cif,-0.4164039,NdSmCuIr,8.0,0.0
InvDesFlow-AL-DPO,Rb8AuCl_relaxed.cif,0.9978515,-7.111333248969056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb8AuCl_relaxed.cif,-0.65154254,Rb8AuCl,4.8,3.919183588453085
InvDesFlow-AL-DPO,Rb8Na2Pd_relaxed.cif,-0.00051354617,-0.353417867481608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb8Na2Pd_relaxed.cif,0.04802896,Rb8Na2Pd,3.6363636363636362,2.267266166061805
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InvDesFlow-AL-DPO,Rb5Tl2Cl11_relaxed.cif,0.9984832,-0.0580946084917875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb5Tl2Cl11_relaxed.cif,-1.8130754,Rb5Tl2Cl11,2.5,1.740051084818425
InvDesFlow-AL-DPO,Pr4SiPdBr2_relaxed.cif,0.00018247962,-9.32230667031262e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4SiPdBr2_relaxed.cif,-1.2443336,Pr4SiPdBr2,4.5,1.5
InvDesFlow-AL-DPO,RbCoHg2F8_relaxed.cif,1.0007349,-0.1851269799235001,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCoHg2F8_relaxed.cif,-2.084258,RbCoHg2F8,2.0,1.8257418583505538
InvDesFlow-AL-DPO,NiSn3_relaxed.cif,0.00084541366,-0.0808910546628492,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiSn3_relaxed.cif,-0.10991876,NiSn3,3.5,2.179449471770337
InvDesFlow-AL-DPO,PrNbAs3Br2_relaxed.cif,-0.001818914,-0.8625344939762782,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNbAs3Br2_relaxed.cif,-0.88422716,PrNbAs3Br2,4.142857142857143,1.8070158058105026
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InvDesFlow-AL-DPO,Rb3LaNd3Se8_relaxed.cif,0.9985044,-6.09131248465956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3LaNd3Se8_relaxed.cif,-1.9774462,Rb3LaNd3Se8,4.4,1.4966629547095767
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InvDesFlow-AL-DPO,Pr5Bi2TeF_relaxed.cif,-0.00045602024,-1.0127447296456508e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Bi2TeF_relaxed.cif,-1.4827135,Pr5Bi2TeF,4.666666666666667,2.516611478423583
InvDesFlow-AL-DPO,Pr2AlZnAgPt_relaxed.cif,4.1373074e-05,8.448461553735466e-09,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2AlZnAgPt_relaxed.cif,-0.6679672,Pr2AlZnAgPt,3.8333333333333335,2.034425935955617
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InvDesFlow-AL-DPO,NdSn2Ir3_relaxed.cif,0.0008218065,-9.794336939917265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSn2Ir3_relaxed.cif,-0.48845103,NdSn2Ir3,6.5,1.8929694486000912
InvDesFlow-AL-DPO,PrSmInHg_relaxed.cif,-0.0015121251,-5.8656054423349817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmInHg_relaxed.cif,-0.47780612,PrSmInHg,8.0,0.0
InvDesFlow-AL-DPO,Rb2HfF6_relaxed.cif,1.0012478,-0.2829817013424853,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2HfF6_relaxed.cif,-3.7775946,Rb2HfF6,2.6666666666666665,2.3570226039551585
InvDesFlow-AL-DPO,RbCoAuI7_relaxed.cif,0.9977664,-0.1998460936501908,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCoAuI7_relaxed.cif,-0.6725466,RbCoAuI7,2.7,1.7349351572897473
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InvDesFlow-AL-DPO,RbHg2Se3_relaxed.cif,0.9984025,-0.0301022249136771,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHg2Se3_relaxed.cif,-0.6724974,RbHg2Se3,2.6666666666666665,1.247219128924647
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InvDesFlow-AL-DPO,PrEuMgAu_relaxed.cif,-0.00027968735,-3.082162088354454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrEuMgAu_relaxed.cif,-0.4716525,PrEuMgAu,8.5,0.5
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InvDesFlow-AL-DPO,RbAg2Cl5_relaxed.cif,0.99958897,-0.2024229604099679,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbAg2Cl5_relaxed.cif,-1.1425042,RbAg2Cl5,2.4375,1.3213984069916234
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InvDesFlow-AL-DPO,Pr3Se7_relaxed.cif,0.9974297,-0.0955034832121242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Se7_relaxed.cif,-1.5698413,Pr3Se7,3.6,2.009975124224178
InvDesFlow-AL-DPO,PrHoSb_relaxed.cif,-0.0016021617,-0.5324130110764225,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHoSb_relaxed.cif,-0.8659649,PrHoSb,7.333333333333333,1.699673171197595
InvDesFlow-AL-DPO,PrGa2(AsIr)2_relaxed.cif,0.0014597327,-1.1001330273669945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrGa2(AsIr)2_relaxed.cif,-0.7415495,PrGa2(AsIr)2,5.142857142857143,2.2946254863155726
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InvDesFlow-AL-DPO,RbCa2Tl(AuBr4)2_relaxed.cif,0.99954855,-0.0704460201451148,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCa2Tl(AuBr4)2_relaxed.cif,-1.6691846,RbCa2Tl(AuBr4)2,2.2857142857142856,1.6659862556700862
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InvDesFlow-AL-DPO,Pr2ZnPd2_relaxed.cif,-0.00064409524,-1.033609131746871e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2ZnPd2_relaxed.cif,-0.72269917,Pr2ZnPd2,4.8,0.9797958971132713
InvDesFlow-AL-DPO,Pr2Sn2Ir_relaxed.cif,0.0010226592,-6.722455549642438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Sn2Ir_relaxed.cif,-0.79937756,Pr2Sn2Ir,4.8,2.3151673805580453
InvDesFlow-AL-DPO,Os2RuRh_relaxed.cif,-0.0009283796,-0.4739961382337067,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Os2RuRh_relaxed.cif,-0.0206234,Os2RuRh,12.0,0.0
InvDesFlow-AL-DPO,Rb2AlHgH6_relaxed.cif,0.9731344,-2.4024164699889727,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2AlHgH6_relaxed.cif,-0.20971337,Rb2AlHgH6,4.2,4.354308211415448
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InvDesFlow-AL-DPO,Pr7ErTe8_relaxed.cif,0.002246704,-0.6446017557048139,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr7ErTe8_relaxed.cif,-1.6172584,Pr7ErTe8,6.0,0.0
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InvDesFlow-AL-DPO,NdTmC_relaxed.cif,4.563853e-05,-0.0788075884016162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTmC_relaxed.cif,-0.25584427,NdTmC,4.0,1.4142135623730951
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InvDesFlow-AL-DPO,Pr6SiN2Cl3_relaxed.cif,0.002235379,-8.529351769190457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6SiN2Cl3_relaxed.cif,-1.602363,Pr6SiN2Cl3,4.5,1.5
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InvDesFlow-AL-DPO,Rb3(BiAu)2_relaxed.cif,0.99691534,-0.6036304465766191,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3(BiAu)2_relaxed.cif,-0.3876713,Rb3(BiAu)2,6.0,4.750939756661683
InvDesFlow-AL-DPO,Rb2Na2Sn_relaxed.cif,-0.0022080727,-1.2300312299044237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Na2Sn_relaxed.cif,-0.15053734,Rb2Na2Sn,4.6,2.727636339397171
InvDesFlow-AL-DPO,Pr5Sm6Y_relaxed.cif,-0.00061874837,-0.2517179855695144,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Sm6Y_relaxed.cif,0.01584433,Pr5Sm6Y,12.0,0.0
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InvDesFlow-AL-DPO,Ni5(IrRh)2_relaxed.cif,-0.00057096034,-9.31359536062898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni5(IrRh)2_relaxed.cif,0.0057790875,Ni5(IrRh)2,12.0,0.0
InvDesFlow-AL-DPO,Rb2BaLiBr6_relaxed.cif,0.9981711,-0.0395016871902822,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2BaLiBr6_relaxed.cif,-2.1235676,Rb2BaLiBr6,2.8,2.08806130178211
InvDesFlow-AL-DPO,Pr4CdSiTe2_relaxed.cif,0.000425037,-1.1309001154058946,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4CdSiTe2_relaxed.cif,-1.0951338,Pr4CdSiTe2,6.0,0.0
InvDesFlow-AL-DPO,Ni(Mo2O5)2_relaxed.cif,0.99867594,-3.3605107794498315,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni(Mo2O5)2_relaxed.cif,-1.840135,Ni(Mo2O5)2,2.533333333333333,1.359738536958076
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InvDesFlow-AL-DPO,Rb3Tl_relaxed.cif,-0.0021402314,-0.4396911504276906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Tl_relaxed.cif,0.008780539,Rb3Tl,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Rb2CrNiS4_relaxed.cif,0.031637438,-0.3996229973685513,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2CrNiS4_relaxed.cif,-1.1171501,Rb2CrNiS4,4.25,3.4550687402713134
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InvDesFlow-AL-DPO,PrAgSn_relaxed.cif,0.00074551627,-1.7585414933063406,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAgSn_relaxed.cif,-0.6019674,PrAgSn,6.0,4.242640687119285
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InvDesFlow-AL-DPO,PrMgPd_relaxed.cif,-0.0009856522,-9.974063817080265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrMgPd_relaxed.cif,-0.6149163,PrMgPd,6.333333333333333,1.8856180831641267
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InvDesFlow-AL-DPO,PrSmPt_relaxed.cif,-0.0009464584,-5.509628820574688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmPt_relaxed.cif,-0.82577074,PrSmPt,4.666666666666667,1.699673171197595
InvDesFlow-AL-DPO,Pr4CdIn2Ga_relaxed.cif,-0.00070681795,-7.32814411276572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4CdIn2Ga_relaxed.cif,-0.46494538,Pr4CdIn2Ga,8.0,0.0
InvDesFlow-AL-DPO,Rb3Cr2O7_relaxed.cif,0.9977275,-0.8241051263805254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Cr2O7_relaxed.cif,-2.0216527,Rb3Cr2O7,2.5,1.848422751068236
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InvDesFlow-AL-DPO,Rb2LiNbCl6_relaxed.cif,-0.0019737966,-2.908494392708268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LiNbCl6_relaxed.cif,-2.062545,Rb2LiNbCl6,4.8,3.919183588453085
InvDesFlow-AL-DPO,Rb4PrHo3Se8_relaxed.cif,0.99862516,-8.120983316395585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4PrHo3Se8_relaxed.cif,-1.8933573,Rb4PrHo3Se8,4.5,1.5
InvDesFlow-AL-DPO,Rb2DyScS4_relaxed.cif,0.9980377,-8.247312122549784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2DyScS4_relaxed.cif,-2.0888336,Rb2DyScS4,4.5,1.5
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InvDesFlow-AL-DPO,Rb3Sn2_relaxed.cif,0.99922276,-0.5492104858764477,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Sn2_relaxed.cif,-0.20462298,Rb3Sn2,3.0,1.2649110640673518
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InvDesFlow-AL-DPO,Pr3Pt2Pb3_relaxed.cif,0.00096366927,-0.5519925160267617,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Pt2Pb3_relaxed.cif,-0.80905855,Pr3Pt2Pb3,6.75,1.299038105676658
InvDesFlow-AL-DPO,Rb2NaZnSb2_relaxed.cif,0.99426305,-7.115350764932254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2NaZnSb2_relaxed.cif,-0.5057541,Rb2NaZnSb2,4.666666666666667,2.494438257849294
InvDesFlow-AL-DPO,PrMnHS_relaxed.cif,0.99866116,-5.9468954020991065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrMnHS_relaxed.cif,-0.9398867,PrMnHS,2.5,0.5
InvDesFlow-AL-DPO,Pr2GaAg2_relaxed.cif,-0.0009498596,-6.228190015214539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2GaAg2_relaxed.cif,-0.41994333,Pr2GaAg2,5.4,3.49857113690718
InvDesFlow-AL-DPO,PrAl5Ni2_relaxed.cif,-0.00041389465,-8.664421053152413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAl5Ni2_relaxed.cif,-0.5926935,PrAl5Ni2,5.75,4.968651728587948
InvDesFlow-AL-DPO,Pr2Y6Mg_relaxed.cif,-0.0013722368,-0.4407796910577028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Y6Mg_relaxed.cif,0.010048285,Pr2Y6Mg,12.0,0.0
InvDesFlow-AL-DPO,Rb3In3SiPd3_relaxed.cif,-0.000320673,-0.0403636500317917,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3In3SiPd3_relaxed.cif,-0.31297755,Rb3In3SiPd3,4.2,2.7129319932501073
InvDesFlow-AL-DPO,Rb4La3TmSe8_relaxed.cif,0.99854255,-4.226911515939303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4La3TmSe8_relaxed.cif,-1.9384047,Rb4La3TmSe8,4.5,1.5
InvDesFlow-AL-DPO,Rb3AlAu2_relaxed.cif,-0.0021334141,-1.1641440249955622e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3AlAu2_relaxed.cif,-0.23982438,Rb3AlAu2,4.0,2.70801280154532
InvDesFlow-AL-DPO,Rb2AgMoH5_relaxed.cif,0.9986372,-0.0571137261251392,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2AgMoH5_relaxed.cif,-0.0969569,Rb2AgMoH5,2.6666666666666665,1.3333333333333333
InvDesFlow-AL-DPO,Pr2YCd_relaxed.cif,-0.0010632165,4.9511640374981854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2YCd_relaxed.cif,-0.16339186,Pr2YCd,9.0,1.7320508075688772
InvDesFlow-AL-DPO,PrTmCdHg_relaxed.cif,-0.00061594695,-5.182411898495461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTmCdHg_relaxed.cif,-0.38772112,PrTmCdHg,8.0,0.0
InvDesFlow-AL-DPO,P2H7N_relaxed.cif,0.9989333,-0.7055893889788019,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/P2H7N_relaxed.cif,-0.07839678,P2H7N,1.4,0.66332495807108
InvDesFlow-AL-DPO,Pr6SiIr2Cl3_relaxed.cif,0.00049427897,-5.985040720831808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6SiIr2Cl3_relaxed.cif,-1.3605804,Pr6SiIr2Cl3,4.5,1.5
InvDesFlow-AL-DPO,Rb16AuO3_relaxed.cif,0.0048609674,-0.0801287983096299,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb16AuO3_relaxed.cif,-0.5816759,Rb16AuO3,2.5,2.3130067012440754
InvDesFlow-AL-DPO,Pr5Y3Tl_relaxed.cif,-0.001148425,-0.1745535110124587,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Y3Tl_relaxed.cif,-0.07448689,Pr5Y3Tl,11.333333333333334,0.816496580927726
InvDesFlow-AL-DPO,PrAu2_relaxed.cif,0.00080119446,-0.4091972205189556,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAu2_relaxed.cif,-0.7448659,PrAu2,6.666666666666667,5.185449728701348
InvDesFlow-AL-DPO,Rb6GeCl8_relaxed.cif,0.9994918,-0.1891171156690254,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb6GeCl8_relaxed.cif,-2.089223,Rb6GeCl8,4.066666666666666,2.2939534045447005
InvDesFlow-AL-DPO,RbHSe_relaxed.cif,0.997538,-4.5920903496933014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHSe_relaxed.cif,-0.82191193,RbHSe,2.3333333333333335,1.8856180831641267
InvDesFlow-AL-DPO,RbFeCl7_relaxed.cif,0.99845314,-0.0614126858468826,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbFeCl7_relaxed.cif,-1.2566618,RbFeCl7,2.2222222222222223,2.4165070189923936
InvDesFlow-AL-DPO,Rb3Y2TiSe6_relaxed.cif,0.99748695,-1.0537504457274333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Y2TiSe6_relaxed.cif,-1.7444835,Rb3Y2TiSe6,4.5,1.5
InvDesFlow-AL-DPO,Rb2NaRuBr6_relaxed.cif,0.99691355,-0.1715378777298132,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2NaRuBr6_relaxed.cif,-1.42811,Rb2NaRuBr6,3.6,3.32264954516723
InvDesFlow-AL-DPO,Rb6Li2Mg3O7_relaxed.cif,0.9989959,-0.6996516232971125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb6Li2Mg3O7_relaxed.cif,-1.9261949,Rb6Li2Mg3O7,2.7222222222222223,0.8031573497111644
InvDesFlow-AL-DPO,Pr6Hg2Ru_relaxed.cif,-0.0012570843,-6.301009309970243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6Hg2Ru_relaxed.cif,-0.2900573,Pr6Hg2Ru,6.333333333333333,3.197221015541813
InvDesFlow-AL-DPO,Rb3DyTm3Se8_relaxed.cif,0.9996847,-8.530535435184103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3DyTm3Se8_relaxed.cif,-1.9697014,Rb3DyTm3Se8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Rb3Ag3PbBr8_relaxed.cif,0.9996555,-0.0573482678540962,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ag3PbBr8_relaxed.cif,-1.2909931,Rb3Ag3PbBr8,2.933333333333333,1.8427033281447007
InvDesFlow-AL-DPO,PrDyOsRu_relaxed.cif,-0.0010309517,-6.837280064943022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDyOsRu_relaxed.cif,-0.16108176,PrDyOsRu,8.0,0.0
InvDesFlow-AL-DPO,RbBrF5_relaxed.cif,0.9994453,-8.80324262595523,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBrF5_relaxed.cif,-1.9995475,RbBrF5,2.5714285714285716,2.4411439272335804
InvDesFlow-AL-DPO,PrBi2TeO8_relaxed.cif,0.00042394176,-1.6832445931790945,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrBi2TeO8_relaxed.cif,-2.0532908,PrBi2TeO8,3.0,2.23606797749979
InvDesFlow-AL-DPO,Pr8AsP3I4_relaxed.cif,-0.00087751076,-1.7948235870465605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8AsP3I4_relaxed.cif,-1.4843793,Pr8AsP3I4,4.5,1.5
InvDesFlow-AL-DPO,Rb2Ce(TlCl3)2_relaxed.cif,1.0000415,-6.820809435529626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Ce(TlCl3)2_relaxed.cif,-2.1067631,Rb2Ce(TlCl3)2,2.909090909090909,2.193152378511785
InvDesFlow-AL-DPO,Pr5BiPb2N_relaxed.cif,-0.0010819286,6.355047573425362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5BiPb2N_relaxed.cif,-0.93407965,Pr5BiPb2N,4.666666666666667,3.681787005729087
InvDesFlow-AL-DPO,Rb3Nb4VO12_relaxed.cif,0.9989443,-0.1847161068439282,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Nb4VO12_relaxed.cif,-2.7679727,Rb3Nb4VO12,2.5,1.5329709716755893
InvDesFlow-AL-DPO,Pr4Al(GaAu2)5_relaxed.cif,0.00030416623,-7.04015368699123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4Al(GaAu2)5_relaxed.cif,-0.65759945,Pr4Al(GaAu2)5,6.0,3.63318042491699
InvDesFlow-AL-DPO,RbInAuI3_relaxed.cif,0.9977803,-0.2409781033196509,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbInAuI3_relaxed.cif,-0.8418857,RbInAuI3,3.5,1.9790570145063195
InvDesFlow-AL-DPO,PrGePd5_relaxed.cif,0.00016116351,-1.0216389701450245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrGePd5_relaxed.cif,-0.7125617,PrGePd5,5.714285714285714,4.462999814803802
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InvDesFlow-AL-DPO,Pr3ErTm3Se8_relaxed.cif,0.9963547,-1.0665403317064897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3ErTm3Se8_relaxed.cif,-2.0903337,Pr3ErTm3Se8,5.6,0.48989794855663554
InvDesFlow-AL-DPO,Rb3Pt7_relaxed.cif,-0.0027264878,-7.096810587090943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Pt7_relaxed.cif,-0.21177565,Rb3Pt7,5.2,1.2489995996796797
InvDesFlow-AL-DPO,Pr2SmAgO_relaxed.cif,0.0012759492,-0.7156174547701353,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2SmAgO_relaxed.cif,-1.2944204,Pr2SmAgO,4.8,3.919183588453085
InvDesFlow-AL-DPO,Rb3Tl(SbBr3)2_relaxed.cif,0.99664307,-0.1376215379959547,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Tl(SbBr3)2_relaxed.cif,-1.5032719,Rb3Tl(SbBr3)2,3.0833333333333335,1.6051133570215186
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InvDesFlow-AL-DPO,PrNd2Ho2Tm_relaxed.cif,-0.0005230829,-0.3004677553507425,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNd2Ho2Tm_relaxed.cif,0.013711244,PrNd2Ho2Tm,12.0,0.0
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InvDesFlow-AL-DPO,Rb2SrF4_relaxed.cif,0.9986253,-2.01939400794011,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SrF4_relaxed.cif,-3.4949193,Rb2SrF4,2.0,1.6903085094570331
InvDesFlow-AL-DPO,Rb2SbTe2Br15_relaxed.cif,0.99826443,-0.1449421730916865,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SbTe2Br15_relaxed.cif,-0.9661988,Rb2SbTe2Br15,2.4,2.7092434368288134
InvDesFlow-AL-DPO,PrAgAs2_relaxed.cif,-0.0018195882,-1.7322521732254057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAgAs2_relaxed.cif,-0.7693511,PrAgAs2,7.0,1.7320508075688772
InvDesFlow-AL-DPO,RbInAgBr6_relaxed.cif,0.9988618,-0.0386094057747518,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbInAgBr6_relaxed.cif,-1.1988701,RbInAgBr6,2.888888888888889,1.8525924445036743
InvDesFlow-AL-DPO,RbCd2_relaxed.cif,-0.003875889,-5.5738776762030863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCd2_relaxed.cif,-0.08628701,RbCd2,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,Rb2TbSmSe4_relaxed.cif,0.99954295,-8.552075184831973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2TbSmSe4_relaxed.cif,-1.8884307,Rb2TbSmSe4,4.5,1.5
InvDesFlow-AL-DPO,Rb3CdC3_relaxed.cif,1.0034369,-0.4049001115524925,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3CdC3_relaxed.cif,0.19770724,Rb3CdC3,2.142857142857143,1.2453996981544782
InvDesFlow-AL-DPO,Rb2SbPPd4_relaxed.cif,0.0008250475,-0.0589010800089322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SbPPd4_relaxed.cif,-0.44987044,Rb2SbPPd4,3.75,1.984313483298443
InvDesFlow-AL-DPO,Rb2LiNiH7_relaxed.cif,0.998631,-0.1590926424163525,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LiNiH7_relaxed.cif,-0.32723922,Rb2LiNiH7,3.3636363636363638,3.4973425566675176
InvDesFlow-AL-DPO,RbLiCa4AgCl11_relaxed.cif,1.0005437,-0.0895180106105533,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLiCa4AgCl11_relaxed.cif,-2.4272182,RbLiCa4AgCl11,3.611111111111111,1.2969575033254168
InvDesFlow-AL-DPO,Rb5Te6_relaxed.cif,0.9986037,-0.026110387859944,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb5Te6_relaxed.cif,-0.8037096,Rb5Te6,3.727272727272727,2.6659778724754872
InvDesFlow-AL-DPO,Rb2Ag2SnF6_relaxed.cif,1.0026277,-0.5513862095412143,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Ag2SnF6_relaxed.cif,-2.2639368,Rb2Ag2SnF6,2.909090909090909,1.6762808104168887
InvDesFlow-AL-DPO,RbLiGa2Br7_relaxed.cif,0.99572515,-2.0549914462810297,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLiGa2Br7_relaxed.cif,-1.4430401,RbLiGa2Br7,2.272727272727273,1.5427784316797402
InvDesFlow-AL-DPO,PrAs2Pt5_relaxed.cif,-0.0010128394,1.3083283644522121e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAs2Pt5_relaxed.cif,-0.6561334,PrAs2Pt5,4.75,3.897114317029974
InvDesFlow-AL-DPO,PdPt8_relaxed.cif,-0.0010732561,-6.752594363280607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PdPt8_relaxed.cif,-0.023277685,PdPt8,11.333333333333334,0.816496580927726
InvDesFlow-AL-DPO,NdYErZn_relaxed.cif,-0.00080633163,-0.2182358306820217,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdYErZn_relaxed.cif,-0.1751455,NdYErZn,7.0,3.3166247903554
InvDesFlow-AL-DPO,Rb2In3Te5_relaxed.cif,0.9978088,-0.9724100226744832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2In3Te5_relaxed.cif,-0.7766392,Rb2In3Te5,4.1,1.9209372712298547
InvDesFlow-AL-DPO,Rb3Ca(TbSe3)2_relaxed.cif,0.998912,-6.253552608929772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ca(TbSe3)2_relaxed.cif,-1.8528845,Rb3Ca(TbSe3)2,4.5,1.5
InvDesFlow-AL-DPO,Rb2TbTmS4_relaxed.cif,1.0006953,-1.1291199821778546e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2TbTmS4_relaxed.cif,-2.149356,Rb2TbTmS4,4.5,1.5
InvDesFlow-AL-DPO,PrPdSe_relaxed.cif,0.00045397505,-0.418737890259861,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrPdSe_relaxed.cif,-1.4487803,PrPdSe,6.0,4.242640687119285
InvDesFlow-AL-DPO,RbAg3SnI9_relaxed.cif,1.0000881,-0.0535536110502728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbAg3SnI9_relaxed.cif,-0.7574011,RbAg3SnI9,2.7857142857142856,1.3720980508784675
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InvDesFlow-AL-DPO,NdZnSn2_relaxed.cif,0.00034570694,-0.3933658163267653,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZnSn2_relaxed.cif,-0.5134449,NdZnSn2,3.75,2.947456530637899
InvDesFlow-AL-DPO,PdRu2Pt_relaxed.cif,-0.0011186935,-8.25220584830915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PdRu2Pt_relaxed.cif,0.07764645,PdRu2Pt,12.0,0.0
InvDesFlow-AL-DPO,NdTl2Sn_relaxed.cif,0.001121752,-4.05755265172024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTl2Sn_relaxed.cif,-0.4067129,NdTl2Sn,12.0,0.0
InvDesFlow-AL-DPO,RbAs4Br11_relaxed.cif,0.9982933,-0.3033352352987671,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbAs4Br11_relaxed.cif,-0.9061165,RbAs4Br11,1.8125,1.5499495959546556
InvDesFlow-AL-DPO,Rb2CeGaCl6_relaxed.cif,1.0009454,-0.7542437754036223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2CeGaCl6_relaxed.cif,-2.2093039,Rb2CeGaCl6,3.4,1.7435595774162693
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InvDesFlow-AL-DPO,Rb2NaCaBi2_relaxed.cif,0.99649894,-7.305450576104959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2NaCaBi2_relaxed.cif,-0.6062325,Rb2NaCaBi2,5.666666666666667,2.357022603955158
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InvDesFlow-AL-DPO,Pr10HoIn_relaxed.cif,-0.0009625852,-0.3053455402862459,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr10HoIn_relaxed.cif,-0.057225868,Pr10HoIn,12.0,0.0
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InvDesFlow-AL-DPO,Pr2ScIr2Rh7_relaxed.cif,-0.0011557862,-1.198593097361571e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2ScIr2Rh7_relaxed.cif,-0.49438033,Pr2ScIr2Rh7,7.166666666666667,1.863389981249825
InvDesFlow-AL-DPO,Ni11Os4Pt_relaxed.cif,-0.0009591989,-6.855530989394584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni11Os4Pt_relaxed.cif,0.010812387,Ni11Os4Pt,11.9375,0.24206145913796356
InvDesFlow-AL-DPO,PrZnPt2_relaxed.cif,-0.0015972443,-9.006772154114595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrZnPt2_relaxed.cif,-0.95499635,PrZnPt2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,RbBO3_relaxed.cif,0.9984102,1.7857352689905106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBO3_relaxed.cif,-1.8343555,RbBO3,2.0,1.0954451150103321
InvDesFlow-AL-DPO,PrAl2GaCu_relaxed.cif,-7.1603805e-05,-0.0626569135021731,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAl2GaCu_relaxed.cif,-0.48737735,PrAl2GaCu,7.2,3.4292856398964493
InvDesFlow-AL-DPO,Rb2VCl7_relaxed.cif,-0.0016594455,-7.32514534647576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2VCl7_relaxed.cif,-1.9243848,Rb2VCl7,3.4,3.6110940170535577
InvDesFlow-AL-DPO,Rb2LuF6_relaxed.cif,1.000832,-1.080663882811388,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LuF6_relaxed.cif,-3.6130996,Rb2LuF6,2.2222222222222223,1.8121673811444545
InvDesFlow-AL-DPO,Rb4NaY3S8_relaxed.cif,1.0000548,-1.1598381831267468e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4NaY3S8_relaxed.cif,-1.963162,Rb4NaY3S8,4.5,1.5
InvDesFlow-AL-DPO,PrIn2_relaxed.cif,-0.00016373023,-6.983646296283675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrIn2_relaxed.cif,-0.47944695,PrIn2,10.0,1.4142135623730951
InvDesFlow-AL-DPO,Pr3Y2ZrN6_relaxed.cif,1.0001805,-9.925774925197486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Y2ZrN6_relaxed.cif,-1.6484696,Pr3Y2ZrN6,5.5,0.5
InvDesFlow-AL-DPO,RbBaCa2Cl8_relaxed.cif,1.0004742,-3.914287325834157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBaCa2Cl8_relaxed.cif,-2.5668323,RbBaCa2Cl8,3.4166666666666665,2.1778557242286634
InvDesFlow-AL-DPO,PrDyTlCd_relaxed.cif,-0.0012584403,-6.6056518235878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDyTlCd_relaxed.cif,-0.351204,PrDyTlCd,8.0,0.0
InvDesFlow-AL-DPO,Pr6Nd_relaxed.cif,-0.0005397573,-0.3754066726335482,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6Nd_relaxed.cif,0.013822511,Pr6Nd,12.0,0.0
InvDesFlow-AL-DPO,Pr3(MgIn2)2_relaxed.cif,-0.00075953454,-6.101816818562086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3(MgIn2)2_relaxed.cif,-0.44599286,Pr3(MgIn2)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,RbHgSbSe3_relaxed.cif,0.9971254,-0.1882926873717575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHgSbSe3_relaxed.cif,-0.6797626,RbHgSbSe3,3.5,1.707825127659933
InvDesFlow-AL-DPO,Rb6MnI8_relaxed.cif,-0.0038260706,-0.250096435832438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb6MnI8_relaxed.cif,-1.3239363,Rb6MnI8,4.0,2.449489742783178
InvDesFlow-AL-DPO,Rb(SnPb)2_relaxed.cif,0.00044761598,-6.309618010877036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb(SnPb)2_relaxed.cif,-0.22389694,Rb(SnPb)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Rb2H7N_relaxed.cif,0.9989432,-1.6185140137471743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2H7N_relaxed.cif,-0.40995365,Rb2H7N,3.0,3.794733192202055
InvDesFlow-AL-DPO,Pd5Au3_relaxed.cif,-1.642108e-05,-4.6427880205191454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pd5Au3_relaxed.cif,-0.04736595,Pd5Au3,12.0,0.0
InvDesFlow-AL-DPO,Rb2VF7_relaxed.cif,1.0010717,-0.2243532321424786,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2VF7_relaxed.cif,-2.9155455,Rb2VF7,2.6,2.4576411454889016
InvDesFlow-AL-DPO,Rb2PRh_relaxed.cif,-0.00068529695,-0.1019678889535297,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2PRh_relaxed.cif,-0.45644355,Rb2PRh,4.5,1.5
InvDesFlow-AL-DPO,PrHBr_relaxed.cif,0.9994626,-3.383907013164206,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHBr_relaxed.cif,-1.2646099,PrHBr,6.0,4.242640687119285
InvDesFlow-AL-DPO,RbHCO3_relaxed.cif,0.9993218,-1.2091947857748766,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHCO3_relaxed.cif,-1.8595004,RbHCO3,1.6666666666666667,1.1055415967851332
InvDesFlow-AL-DPO,PrNdEr3_relaxed.cif,-0.0008180402,-0.1818492066540874,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNdEr3_relaxed.cif,0.021611482,PrNdEr3,8.0,4.242640687119285
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InvDesFlow-AL-DPO,Rb2Cd2Sb2Au_relaxed.cif,0.0004011914,-7.737253181314626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Cd2Sb2Au_relaxed.cif,-0.38666326,Rb2Cd2Sb2Au,4.571428571428571,1.6781914463529615
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InvDesFlow-AL-DPO,Rb2Li3Cl6_relaxed.cif,0.9988632,-1.0044147278995728,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Li3Cl6_relaxed.cif,-2.0660412,Rb2Li3Cl6,3.3636363636363638,1.610913195151759
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InvDesFlow-AL-DPO,PrHoZnPd_relaxed.cif,-0.00076651573,-0.8035018582533753,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHoZnPd_relaxed.cif,-0.56000805,PrHoZnPd,8.0,0.0
InvDesFlow-AL-DPO,PHCl2_relaxed.cif,0.9989687,-1.1425086575290302,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PHCl2_relaxed.cif,-0.8838239,PHCl2,1.0,0.0
InvDesFlow-AL-DPO,Pr3Tl5Co_relaxed.cif,-0.00023527443,-0.1220172389846743,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Tl5Co_relaxed.cif,-0.29909593,Pr3Tl5Co,5.333333333333333,2.8674417556808756
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InvDesFlow-AL-DPO,NdTlSnAu_relaxed.cif,0.0009649098,-1.1108675635058187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTlSnAu_relaxed.cif,-0.51133573,NdTlSnAu,6.25,1.7853571071357126
InvDesFlow-AL-DPO,Ni5SbPd4_relaxed.cif,0.00040635467,-7.533719333936365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni5SbPd4_relaxed.cif,-0.16242222,Ni5SbPd4,11.3,0.9000000000000001
InvDesFlow-AL-DPO,Rb3TlNi2Br9_relaxed.cif,0.99948525,-0.0259934781262516,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3TlNi2Br9_relaxed.cif,-1.3358005,Rb3TlNi2Br9,3.1333333333333333,2.578543947441829
InvDesFlow-AL-DPO,Rb7CdGaO_relaxed.cif,0.9984561,-0.0150329563729199,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb7CdGaO_relaxed.cif,-0.5150417,Rb7CdGaO,3.6,5.2
InvDesFlow-AL-DPO,PrNd2S3_relaxed.cif,-0.00081564486,-9.52982192104415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNd2S3_relaxed.cif,-2.2813766,PrNd2S3,6.0,0.0
InvDesFlow-AL-DPO,NiSbRuPt_relaxed.cif,-0.0011389405,-1.1851010829192878,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiSbRuPt_relaxed.cif,-0.17248888,NiSbRuPt,12.0,0.0
InvDesFlow-AL-DPO,Rb3(SnBi2)2_relaxed.cif,0.00066784024,-7.049464031147932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3(SnBi2)2_relaxed.cif,-0.3519939,Rb3(SnBi2)2,5.555555555555555,3.269764215458258
InvDesFlow-AL-DPO,NiSnPtRh_relaxed.cif,-1.8183142e-05,-7.479328064119908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiSnPtRh_relaxed.cif,-0.33064425,NiSnPtRh,12.0,0.0
InvDesFlow-AL-DPO,PdRh3_relaxed.cif,-0.0012078509,-9.182221443745137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PdRh3_relaxed.cif,0.011631072,PdRh3,12.0,0.0
InvDesFlow-AL-DPO,Rb3Li2HgF8_relaxed.cif,0.021202775,-1.3520610451300394,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Li2HgF8_relaxed.cif,-2.606257,Rb3Li2HgF8,2.0,1.647508942095828
InvDesFlow-AL-DPO,Rb3H13N4_relaxed.cif,0.9983095,-0.4396160945507832,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3H13N4_relaxed.cif,-2.5414119,Rb3H13N4,1.9,1.8681541692269403
InvDesFlow-AL-DPO,Rb4LiMn2Al(SbS5)2_relaxed.cif,1.0002513,-0.9611031304095689,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4LiMn2Al(SbS5)2_relaxed.cif,-1.1478741,Rb4LiMn2Al(SbS5)2,3.0,1.51657508881031
InvDesFlow-AL-DPO,PH2Se2Br_relaxed.cif,0.99942136,-0.2788188745007193,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PH2Se2Br_relaxed.cif,-0.464081,PH2Se2Br,1.3333333333333333,0.74535599249993
InvDesFlow-AL-DPO,Pr5Y4_relaxed.cif,-0.001173988,-0.4061289389543058,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Y4_relaxed.cif,0.018719599,Pr5Y4,12.0,0.0
InvDesFlow-AL-DPO,NdTe19_relaxed.cif,-0.0013781488,-0.3490811026473639,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTe19_relaxed.cif,-0.42951855,NdTe19,2.35,1.5256146302392357
InvDesFlow-AL-DPO,Rb3CrSb3S8_relaxed.cif,0.99738467,-0.0464178439334269,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3CrSb3S8_relaxed.cif,-1.0107139,Rb3CrSb3S8,3.066666666666667,1.8427033281447003
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InvDesFlow-AL-DPO,PrAl2(InAg)2_relaxed.cif,0.000105410814,-0.8308777345713171,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAl2(InAg)2_relaxed.cif,-0.27927625,PrAl2(InAg)2,7.428571428571429,2.821202522590214
InvDesFlow-AL-DPO,Rb4TiHg4Se7_relaxed.cif,0.9975797,-0.1006063850652375,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4TiHg4Se7_relaxed.cif,-0.9809561,Rb4TiHg4Se7,2.5625,1.27322179921646
InvDesFlow-AL-DPO,RbCrTe3Pt_relaxed.cif,-0.0016439296,-1.0457356421683061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCrTe3Pt_relaxed.cif,-0.6506788,RbCrTe3Pt,5.0,2.516611478423583
InvDesFlow-AL-DPO,PrLuZnAu_relaxed.cif,-0.0007277094,-0.0480979969557191,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrLuZnAu_relaxed.cif,-0.599837,PrLuZnAu,7.5,1.5
InvDesFlow-AL-DPO,Rb3TlCd8_relaxed.cif,-0.0027011596,-0.0076609915942591,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3TlCd8_relaxed.cif,-0.10506375,Rb3TlCd8,8.0,3.7859388972001824
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InvDesFlow-AL-DPO,Rb3Ce3AgS8_relaxed.cif,0.99927306,-0.0336295409836175,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ce3AgS8_relaxed.cif,-1.7492653,Rb3Ce3AgS8,4.133333333333334,1.586050300449376
InvDesFlow-AL-DPO,RbGaTe2_relaxed.cif,0.99888694,-7.224071383327043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbGaTe2_relaxed.cif,-0.806857,RbGaTe2,4.5,3.278719262151
InvDesFlow-AL-DPO,PrY3Si_relaxed.cif,-0.0007851869,-0.571660667084223,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrY3Si_relaxed.cif,-0.23117737,PrY3Si,4.8,3.919183588453085
InvDesFlow-AL-DPO,NdSmPd2_relaxed.cif,-0.00024068728,-0.8639665869656157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSmPd2_relaxed.cif,-0.75317585,NdSmPd2,8.0,0.0
InvDesFlow-AL-DPO,Pr4Ag3Pd_relaxed.cif,-0.0011868812,-3.7957794374028986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4Ag3Pd_relaxed.cif,-0.35169032,Pr4Ag3Pd,8.0,0.0
InvDesFlow-AL-DPO,PrNdGeCl_relaxed.cif,0.00030281767,-0.0355851502802594,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNdGeCl_relaxed.cif,-1.4488368,PrNdGeCl,4.5,1.5
InvDesFlow-AL-DPO,PrFeSn4_relaxed.cif,0.0003398098,-1.219591399403509e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrFeSn4_relaxed.cif,-0.31465983,PrFeSn4,4.833333333333333,3.2871804872193366
InvDesFlow-AL-DPO,PrDyMgCd_relaxed.cif,-0.00024482235,4.319506534873703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDyMgCd_relaxed.cif,-0.22475082,PrDyMgCd,8.0,0.0
InvDesFlow-AL-DPO,Pr4Nd3DyEr_relaxed.cif,-0.00063954666,-0.2436659809188736,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4Nd3DyEr_relaxed.cif,0.014783785,Pr4Nd3DyEr,12.0,0.0
InvDesFlow-AL-DPO,Rb2H12C3O_relaxed.cif,0.99971366,-0.7893704545041919,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2H12C3O_relaxed.cif,-0.5171657,Rb2H12C3O,1.5555555555555556,1.0657403385139377
InvDesFlow-AL-DPO,Rb4CaCuTe3O11_relaxed.cif,0.9986944,-0.150952049990776,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4CaCuTe3O11_relaxed.cif,-1.848349,Rb4CaCuTe3O11,2.55,1.5321553446044562
InvDesFlow-AL-DPO,Rb2InPbBr6_relaxed.cif,0.9981146,-3.291198415170561,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2InPbBr6_relaxed.cif,-1.3591526,Rb2InPbBr6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Pr5Tl3Rh4_relaxed.cif,-0.0011324584,-0.0131398999881608,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Tl3Rh4_relaxed.cif,-0.5150818,Pr5Tl3Rh4,5.333333333333333,2.6246692913372702
InvDesFlow-AL-DPO,PrScGaCu_relaxed.cif,-0.0011689886,-7.08515288303155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrScGaCu_relaxed.cif,-0.41263062,PrScGaCu,7.75,3.2691742076555053
InvDesFlow-AL-DPO,PrSmAu2_relaxed.cif,-0.00023237988,-4.1855683536052784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmAu2_relaxed.cif,-0.7637974,PrSmAu2,8.0,0.0
InvDesFlow-AL-DPO,Pr2YCdN_relaxed.cif,-0.0015839413,-8.893675752581742e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2YCdN_relaxed.cif,-0.82526135,Pr2YCdN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Pr7(InAg2)3_relaxed.cif,-0.00031034648,-0.2963661511658541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr7(InAg2)3_relaxed.cif,-0.36804098,Pr7(InAg2)3,5.75,1.6007810593582121
InvDesFlow-AL-DPO,Pr3SmBi4_relaxed.cif,-0.0014223158,-5.4608609908555975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3SmBi4_relaxed.cif,-0.93512785,Pr3SmBi4,6.0,0.0
InvDesFlow-AL-DPO,Rb(PbAu)2_relaxed.cif,0.00055095553,-6.433573022827366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb(PbAu)2_relaxed.cif,-0.23411436,Rb(PbAu)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,RbGaAgBr5_relaxed.cif,0.99881935,-0.1726419583422438,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbGaAgBr5_relaxed.cif,-1.3723767,RbGaAgBr5,2.125,1.4523687548277813
InvDesFlow-AL-DPO,RbLi2(SnPd)2_relaxed.cif,0.0013217181,-0.026330270303798,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLi2(SnPd)2_relaxed.cif,-0.5247507,RbLi2(SnPd)2,6.142857142857143,1.355261854357877
InvDesFlow-AL-DPO,Rb8CdO_relaxed.cif,0.9562534,-0.0449286828510237,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb8CdO_relaxed.cif,-0.40498888,Rb8CdO,2.0,2.0
InvDesFlow-AL-DPO,Pr(GaRe2)2_relaxed.cif,-0.0016562417,-5.2028620005530986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(GaRe2)2_relaxed.cif,-0.2607789,Pr(GaRe2)2,6.0,0.9258200997725514
InvDesFlow-AL-DPO,PrSc(PPt)2_relaxed.cif,-0.00093916804,-1.3554475682027165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSc(PPt)2_relaxed.cif,-1.2969371,PrSc(PPt)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,RbLi2MoF8_relaxed.cif,1.001608,-1.8066094265050872,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLi2MoF8_relaxed.cif,-2.9032767,RbLi2MoF8,2.5,1.6072751268321592
InvDesFlow-AL-DPO,Pr4CdAg2Rh_relaxed.cif,-0.00082542,-0.1202501062025844,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4CdAg2Rh_relaxed.cif,-0.3832811,Pr4CdAg2Rh,8.0,2.598076211353316
InvDesFlow-AL-DPO,PrSm(TlTe2)2_relaxed.cif,1.0007544,-6.705531418706384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSm(TlTe2)2_relaxed.cif,-1.1009142,PrSm(TlTe2)2,5.25,0.82915619758885
InvDesFlow-AL-DPO,Rb5Na2Tl3_relaxed.cif,-0.000707712,-0.0128346395720669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb5Na2Tl3_relaxed.cif,-0.12924002,Rb5Na2Tl3,3.4,1.019803902718557
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InvDesFlow-AL-DPO,PrHoIn2_relaxed.cif,-0.0003444925,-6.904956957227462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHoIn2_relaxed.cif,-0.4673905,PrHoIn2,8.0,0.0
InvDesFlow-AL-DPO,OsRuW2_relaxed.cif,-0.0013741627,-0.9861717166915068,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/OsRuW2_relaxed.cif,-0.046063736,OsRuW2,12.0,0.0
InvDesFlow-AL-DPO,Rb12TlCd5HgAu_relaxed.cif,-0.0015482008,-0.0057986652645987,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb12TlCd5HgAu_relaxed.cif,-0.16423261,Rb12TlCd5HgAu,3.2,1.5362291495737217
InvDesFlow-AL-DPO,PrNdFe2_relaxed.cif,-0.00063931197,-5.21767501080945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNdFe2_relaxed.cif,0.007010877,PrNdFe2,4.25,2.277608394786075
InvDesFlow-AL-DPO,PrScAu2_relaxed.cif,-0.00013541803,-0.2219369411958696,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrScAu2_relaxed.cif,-0.7929275,PrScAu2,7.5,2.8722813232690143
InvDesFlow-AL-DPO,PrErZnCd_relaxed.cif,-0.0013362579,-0.0298493319658096,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrErZnCd_relaxed.cif,-0.32810163,PrErZnCd,8.5,0.5
InvDesFlow-AL-DPO,RbBF4_relaxed.cif,0.99950516,-0.5754120953072749,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBF4_relaxed.cif,-3.3098786,RbBF4,3.0,3.3166247903554
InvDesFlow-AL-DPO,PrAlAu_relaxed.cif,-9.760261e-07,-8.657805079889399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAlAu_relaxed.cif,-0.7352444,PrAlAu,6.0,4.242640687119285
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InvDesFlow-AL-DPO,Rb3Dy3BiS8_relaxed.cif,0.99870634,-8.011475655408287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Dy3BiS8_relaxed.cif,-1.871472,Rb3Dy3BiS8,4.4,1.4966629547095767
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InvDesFlow-AL-DPO,PrBIr3_relaxed.cif,-0.0011850148,-5.252438504571325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrBIr3_relaxed.cif,-0.60545135,PrBIr3,5.8,5.81033561853358
InvDesFlow-AL-DPO,Pr3Dy3ZnS8_relaxed.cif,0.0037647113,-1.2319407429512977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Dy3ZnS8_relaxed.cif,-2.1571653,Pr3Dy3ZnS8,4.8,1.4696938456699067
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InvDesFlow-AL-DPO,PrNd4HoEr2_relaxed.cif,-0.00042895228,-0.5306493743685906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNd4HoEr2_relaxed.cif,0.015891537,PrNd4HoEr2,12.0,0.0
InvDesFlow-AL-DPO,PrSiNi_relaxed.cif,-0.0003657341,5.882855751926293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSiNi_relaxed.cif,-0.76366735,PrSiNi,6.0,4.242640687119285
InvDesFlow-AL-DPO,PrZnPd3_relaxed.cif,-0.0003768243,-1.0546308857315557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrZnPd3_relaxed.cif,-0.7506366,PrZnPd3,5.0,1.5491933384829668
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InvDesFlow-AL-DPO,PH8NO10_relaxed.cif,1.0001425,-1.1741542879713074,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PH8NO10_relaxed.cif,-1.4034775,PH8NO10,1.55,0.8645808232895291
InvDesFlow-AL-DPO,Pr2Ho8Zn_relaxed.cif,-0.0013214238,-5.365549506749077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Ho8Zn_relaxed.cif,-0.026489556,Pr2Ho8Zn,5.636363636363637,3.7239452996843716
InvDesFlow-AL-DPO,PrDy(TlTe2)2_relaxed.cif,1.000875,-1.0327449368918804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDy(TlTe2)2_relaxed.cif,-1.1122171,PrDy(TlTe2)2,4.5,1.5
InvDesFlow-AL-DPO,PrEuPd2_relaxed.cif,-0.0013611615,-0.6185630721157505,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrEuPd2_relaxed.cif,-0.73940575,PrEuPd2,8.0,0.0
InvDesFlow-AL-DPO,NdTaSi_relaxed.cif,0.00052918866,-1.19158334410669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTaSi_relaxed.cif,-0.57305443,NdTaSi,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Rb3Sr2CrCl9_relaxed.cif,0.99991226,-0.0337849510231456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Sr2CrCl9_relaxed.cif,-2.3494213,Rb3Sr2CrCl9,3.4,2.576819745345025
InvDesFlow-AL-DPO,Pr8Cd2Ge_relaxed.cif,-0.00067334995,-0.6068932425517076,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8Cd2Ge_relaxed.cif,-0.2622674,Pr8Cd2Ge,4.363636363636363,1.8719327529067273
InvDesFlow-AL-DPO,NiHgPb2F6_relaxed.cif,0.9984993,-1.1465163929218773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiHgPb2F6_relaxed.cif,-2.245311,NiHgPb2F6,2.6,2.244994432064365
InvDesFlow-AL-DPO,PrDy2SnN_relaxed.cif,-0.0015235879,-1.03581158325655e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDy2SnN_relaxed.cif,-1.1907663,PrDy2SnN,4.8,3.919183588453085
InvDesFlow-AL-DPO,Rb(LiP)2_relaxed.cif,0.99795735,-0.6346001130677066,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb(LiP)2_relaxed.cif,-0.61826193,Rb(LiP)2,4.8,3.4292856398964497
InvDesFlow-AL-DPO,Pr2TmSb3_relaxed.cif,-0.00074378774,-7.357720311648097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2TmSb3_relaxed.cif,-1.2420676,Pr2TmSb3,6.0,0.0
InvDesFlow-AL-DPO,PrNi4_relaxed.cif,-0.0007019229,-0.9709254118245638,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNi4_relaxed.cif,-0.23114333,PrNi4,3.2,2.5612496949731396
InvDesFlow-AL-DPO,Rb3Ce3HoS8_relaxed.cif,0.99917305,-9.82920878684752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ce3HoS8_relaxed.cif,-2.1148472,Rb3Ce3HoS8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Rb2TlInSb2_relaxed.cif,0.99944043,4.93942058507937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2TlInSb2_relaxed.cif,-0.40187514,Rb2TlInSb2,5.666666666666667,3.144660377352201
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InvDesFlow-AL-DPO,Pr6Dy4ErTm_relaxed.cif,-0.0008686669,-0.4220906563864157,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6Dy4ErTm_relaxed.cif,0.020108119,Pr6Dy4ErTm,12.0,0.0
InvDesFlow-AL-DPO,Rb3MnZnHgF9_relaxed.cif,0.9986943,-0.0082415004114235,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3MnZnHgF9_relaxed.cif,-2.7049048,Rb3MnZnHgF9,4.6,4.079215610874227
InvDesFlow-AL-DPO,RbInBiAu_relaxed.cif,0.0044717006,-0.0146738442120859,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbInBiAu_relaxed.cif,-0.24414748,RbInBiAu,4.75,1.7853571071357126
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InvDesFlow-AL-DPO,Pr3AgSnGeAu6_relaxed.cif,0.0015803538,-0.0197316151057052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3AgSnGeAu6_relaxed.cif,-0.637332,Pr3AgSnGeAu6,5.333333333333333,2.0138409955990952
InvDesFlow-AL-DPO,Rb2Li3CdHgF9_relaxed.cif,1.0004065,-0.3982736137078312,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Li3CdHgF9_relaxed.cif,-2.6990657,Rb2Li3CdHgF9,2.75,1.6007810593582121
InvDesFlow-AL-DPO,PrMg5Pd2_relaxed.cif,-1.0348856e-05,-9.707390819865633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrMg5Pd2_relaxed.cif,-0.44108418,PrMg5Pd2,5.0,1.5
InvDesFlow-AL-DPO,PrBe(GaCo2)2_relaxed.cif,-0.00039109588,-6.84069557794913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrBe(GaCo2)2_relaxed.cif,-0.30973908,PrBe(GaCo2)2,5.5,1.8027756377319946
InvDesFlow-AL-DPO,Pr2Si5Pt3_relaxed.cif,0.0007299371,-1.2305590656079848e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Si5Pt3_relaxed.cif,-0.9675219,Pr2Si5Pt3,6.8,3.627671429443411
InvDesFlow-AL-DPO,RbHgBr_relaxed.cif,0.99893606,-0.353564904195831,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHgBr_relaxed.cif,-1.2815013,RbHgBr,4.0,1.632993161855452
InvDesFlow-AL-DPO,PdS4_relaxed.cif,1.0001676,-0.1091208206087669,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PdS4_relaxed.cif,-0.5752789,PdS4,1.6,1.2
InvDesFlow-AL-DPO,Rb2AlHg(H3N)2_relaxed.cif,0.99818885,-0.0687741069948184,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2AlHg(H3N)2_relaxed.cif,-0.43932465,Rb2AlHg(H3N)2,2.0,1.4142135623730951
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InvDesFlow-AL-DPO,NiMoPtRh_relaxed.cif,-0.0005459972,-1.2014903583281076,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiMoPtRh_relaxed.cif,-0.26415324,NiMoPtRh,12.0,0.0
InvDesFlow-AL-DPO,Pt7Au13_relaxed.cif,0.00051578507,-5.6611968426004064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pt7Au13_relaxed.cif,-0.037855357,Pt7Au13,12.0,0.0
InvDesFlow-AL-DPO,PrYS2_relaxed.cif,-0.0017937459,-9.243510855663349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrYS2_relaxed.cif,-2.269721,PrYS2,6.0,0.0
InvDesFlow-AL-DPO,Pr2Zn2In_relaxed.cif,-0.0014115795,-7.370733307068931e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Zn2In_relaxed.cif,-0.41582936,Pr2Zn2In,3.6,2.2449944320643644
InvDesFlow-AL-DPO,Rb5In_relaxed.cif,0.037988685,-0.2433438943033158,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb5In_relaxed.cif,0.1217207,Rb5In,5.5,3.547299442298794
InvDesFlow-AL-DPO,RbBaNa10Sr_relaxed.cif,-0.0027333833,-0.0168205539881902,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBaNa10Sr_relaxed.cif,0.006228864,RbBaNa10Sr,5.461538461538462,2.7348290514817197
InvDesFlow-AL-DPO,RbIn2Sb_relaxed.cif,0.9876795,-0.0831448088613247,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbIn2Sb_relaxed.cif,-0.21385294,RbIn2Sb,6.5,0.8660254037844386
InvDesFlow-AL-DPO,PrYPd2_relaxed.cif,-0.00080185756,-7.109997697937688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrYPd2_relaxed.cif,-0.84209836,PrYPd2,7.0,0.7071067811865476
InvDesFlow-AL-DPO,Pr4Er2Ga2Hg_relaxed.cif,-0.0010178573,-0.3630633517268189,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4Er2Ga2Hg_relaxed.cif,-0.3888287,Pr4Er2Ga2Hg,4.0,2.449489742783178
InvDesFlow-AL-DPO,Rb2Sn5Au3_relaxed.cif,0.0007742122,-0.2766568000485411,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Sn5Au3_relaxed.cif,-0.28541914,Rb2Sn5Au3,6.8,4.621688003316536
InvDesFlow-AL-DPO,PrHg2BiRh6_relaxed.cif,-0.0015621744,-4.645226374096845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHg2BiRh6_relaxed.cif,-0.23134345,PrHg2BiRh6,9.0,2.04939015319192
InvDesFlow-AL-DPO,Rb2MnHgCl8_relaxed.cif,1.0001287,5.85458233131349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2MnHgCl8_relaxed.cif,-1.6316643,Rb2MnHgCl8,2.8333333333333335,3.0776975521032313
InvDesFlow-AL-DPO,RbGaBr3_relaxed.cif,0.99627936,-0.1870289465522169,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbGaBr3_relaxed.cif,-1.5512464,RbGaBr3,1.6,0.9165151389911681
InvDesFlow-AL-DPO,Rb2La2AsH2Se9_relaxed.cif,0.9987967,-0.1552254013262866,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2La2AsH2Se9_relaxed.cif,-1.2177472,Rb2La2AsH2Se9,2.5,2.345207879911715
InvDesFlow-AL-DPO,Rb2CaTiCl6_relaxed.cif,1.0011091,-0.8440715514777307,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2CaTiCl6_relaxed.cif,-2.2945366,Rb2CaTiCl6,4.2,2.85657137141714
InvDesFlow-AL-DPO,Rb2BaSnBr4_relaxed.cif,0.99860835,-0.0515187784957593,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2BaSnBr4_relaxed.cif,-1.9026134,Rb2BaSnBr4,4.125,1.165922381636102
InvDesFlow-AL-DPO,Rb2AuSe3_relaxed.cif,0.9965986,-9.717330477063908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2AuSe3_relaxed.cif,-0.72514594,Rb2AuSe3,5.666666666666667,4.4969125210773475
InvDesFlow-AL-DPO,Rb4In2SeS5_relaxed.cif,0.99794483,-0.0953674960868612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4In2SeS5_relaxed.cif,-1.1835179,Rb4In2SeS5,2.6666666666666665,1.4907119849998598
InvDesFlow-AL-DPO,RbInSnS3_relaxed.cif,0.9989085,-0.3605939768508575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbInSnS3_relaxed.cif,-1.0896807,RbInSnS3,3.0,1.1547005383792515
InvDesFlow-AL-DPO,Pr6Nd3Al2_relaxed.cif,-0.0006445572,-0.4965900546775466,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6Nd3Al2_relaxed.cif,-0.06692352,Pr6Nd3Al2,3.909090909090909,2.9681504940571832
InvDesFlow-AL-DPO,Rb2SrPbCl6_relaxed.cif,1.0020548,-0.6243866350443344,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SrPbCl6_relaxed.cif,-2.2867565,Rb2SrPbCl6,3.4,1.7435595774162693
InvDesFlow-AL-DPO,Pd12PtAu6_relaxed.cif,0.0005230382,-0.9316183496037858,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pd12PtAu6_relaxed.cif,-0.026106626,Pd12PtAu6,9.473684210526315,1.3521297451226453
InvDesFlow-AL-DPO,PrAl2ZnNi4_relaxed.cif,-0.0001257658,-1.445717953708785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAl2ZnNi4_relaxed.cif,-0.5108818,PrAl2ZnNi4,6.25,1.3919410907075054
InvDesFlow-AL-DPO,Rb7Tl2_relaxed.cif,-0.0015091002,-0.0126637513755288,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb7Tl2_relaxed.cif,0.0062229186,Rb7Tl2,2.888888888888889,2.7666443551086073
InvDesFlow-AL-DPO,Pr8CuAs(Se2S)2_relaxed.cif,0.021776307,-6.123665347813962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8CuAs(Se2S)2_relaxed.cif,-1.8692766,Pr8CuAs(Se2S)2,6.0,0.0
InvDesFlow-AL-DPO,Pr(MgNi)2_relaxed.cif,-0.0011176765,1.1432010601258593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(MgNi)2_relaxed.cif,-0.2817979,Pr(MgNi)2,5.2,3.4292856398964493
InvDesFlow-AL-DPO,Rb3AgNO4_relaxed.cif,-9.3419105e-05,-6.162676265747851,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3AgNO4_relaxed.cif,-1.1631298,Rb3AgNO4,2.4444444444444446,1.2570787221094177
InvDesFlow-AL-DPO,Rb2BaTmBr6_relaxed.cif,0.9982135,-0.2580643566581078,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2BaTmBr6_relaxed.cif,-2.002193,Rb2BaTmBr6,2.7,2.238302928559939
InvDesFlow-AL-DPO,PrHo2Ni_relaxed.cif,-0.000816077,-0.4786225257437936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHo2Ni_relaxed.cif,-0.23231295,PrHo2Ni,7.5,2.8722813232690143
InvDesFlow-AL-DPO,Pr4NdSm2Er_relaxed.cif,-0.00049872324,-0.2377018100800203,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4NdSm2Er_relaxed.cif,0.01638329,Pr4NdSm2Er,12.0,0.0
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InvDesFlow-AL-DPO,Pr2Er3Al_relaxed.cif,-0.0011063255,-0.7543292156838969,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Er3Al_relaxed.cif,-0.101054735,Pr2Er3Al,5.333333333333333,2.494438257849294
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InvDesFlow-AL-DPO,Pr2InH_relaxed.cif,-0.00058056414,-0.2799831491873789,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2InH_relaxed.cif,-0.4275337,Pr2InH,4.5,1.5
InvDesFlow-AL-DPO,Rb2LaCeBr8_relaxed.cif,0.9983065,-0.1752637193013357,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LaCeBr8_relaxed.cif,-2.2217412,Rb2LaCeBr8,2.9166666666666665,2.0598678490513795
InvDesFlow-AL-DPO,Pr8In2Pt_relaxed.cif,-0.00075349584,-0.0412682460101751,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8In2Pt_relaxed.cif,-0.40752786,Pr8In2Pt,4.909090909090909,3.34268660197277
InvDesFlow-AL-DPO,PrTl2IO8_relaxed.cif,0.9985707,-2.578974492989378,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTl2IO8_relaxed.cif,-1.5022013,PrTl2IO8,2.8333333333333335,2.0749832663314556
InvDesFlow-AL-DPO,Rb3Li2Fe2F11_relaxed.cif,0.99948156,-0.5654910306304842,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Li2Fe2F11_relaxed.cif,-2.9238646,Rb3Li2Fe2F11,2.8333333333333335,1.4999999999999998
InvDesFlow-AL-DPO,Rb2CaRuCl6_relaxed.cif,0.99756527,-0.7462528072734252,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2CaRuCl6_relaxed.cif,-1.9879148,Rb2CaRuCl6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Pr3Tm3As3PS2_relaxed.cif,-0.0013004206,1.7145604609537667e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Tm3As3PS2_relaxed.cif,-1.7919593,Pr3Tm3As3PS2,6.0,0.0
InvDesFlow-AL-DPO,Pt2Au9_relaxed.cif,0.00030988082,-8.454032332999724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pt2Au9_relaxed.cif,-0.015871197,Pt2Au9,10.909090909090908,0.2874797872880345
InvDesFlow-AL-DPO,NdSmCuPt_relaxed.cif,-0.00084395707,-0.5195767650693294,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSmCuPt_relaxed.cif,-0.65598524,NdSmCuPt,8.0,0.0
InvDesFlow-AL-DPO,NdY2Ho_relaxed.cif,-0.00092396885,-0.1001925400293935,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdY2Ho_relaxed.cif,0.019506648,NdY2Ho,12.0,0.0
InvDesFlow-AL-DPO,PrHgPb_relaxed.cif,-0.0018656887,-0.5048709518144457,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHgPb_relaxed.cif,-0.48318046,PrHgPb,8.0,4.242640687119285
InvDesFlow-AL-DPO,NdZn7Co3Ir2_relaxed.cif,-0.0014454238,-4.9428271093661655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZn7Co3Ir2_relaxed.cif,-0.25773996,NdZn7Co3Ir2,7.769230769230769,1.5764539639937842
InvDesFlow-AL-DPO,Pr3Y3MgTe8_relaxed.cif,0.9986409,-8.589359155921038e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Y3MgTe8_relaxed.cif,-1.6058214,Pr3Y3MgTe8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Pr7NdSmEr3_relaxed.cif,-0.0008193217,-0.2592088704352253,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr7NdSmEr3_relaxed.cif,0.03279604,Pr7NdSmEr3,6.5,2.753785273643051
InvDesFlow-AL-DPO,Rb2PAu_relaxed.cif,-0.0027185455,-0.2387080134470619,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2PAu_relaxed.cif,-0.4283202,Rb2PAu,3.75,2.0463381929681126
InvDesFlow-AL-DPO,Pr5GaSb3_relaxed.cif,-0.0013230443,-8.674905800152883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5GaSb3_relaxed.cif,-1.017927,Pr5GaSb3,6.111111111111111,1.5947444549341472
InvDesFlow-AL-DPO,NdZnCdGa2_relaxed.cif,-0.00095529854,-0.0191512158557187,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZnCdGa2_relaxed.cif,-0.45116225,NdZnCdGa2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Ni2Ag3Cl10_relaxed.cif,1.0013471,-0.0153144350513701,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni2Ag3Cl10_relaxed.cif,-0.8609475,Ni2Ag3Cl10,2.533333333333333,1.3097921802925665
InvDesFlow-AL-DPO,PrEuMg2_relaxed.cif,0.00012176484,1.9469106865538656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrEuMg2_relaxed.cif,-0.041333854,PrEuMg2,8.0,0.0
InvDesFlow-AL-DPO,RbCeHgSe3_relaxed.cif,0.99816716,-3.475588470300791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCeHgSe3_relaxed.cif,-1.3650838,RbCeHgSe3,4.0,2.516611478423583
InvDesFlow-AL-DPO,RbBaSn5Cl13_relaxed.cif,1.000506,-0.259056434835354,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBaSn5Cl13_relaxed.cif,-1.7281249,RbBaSn5Cl13,2.25,1.9461500456028564
InvDesFlow-AL-DPO,Rb3PtO2_relaxed.cif,0.9981897,-1.440344242182088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3PtO2_relaxed.cif,-1.1965759,Rb3PtO2,2.3333333333333335,1.1055415967851334
InvDesFlow-AL-DPO,RbCa2Dy2(AsO4)2_relaxed.cif,0.999586,-0.5917232884533784,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCa2Dy2(AsO4)2_relaxed.cif,-2.8645627,RbCa2Dy2(AsO4)2,2.466666666666667,1.1469767022723503
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InvDesFlow-AL-DPO,Rb4Er3InSe8_relaxed.cif,0.9982679,-3.3838790243034083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4Er3InSe8_relaxed.cif,-1.6781629,Rb4Er3InSe8,4.5,1.5
InvDesFlow-AL-DPO,Rb2Tl(AgBr2)3_relaxed.cif,0.99802744,-0.0893672986358771,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Tl(AgBr2)3_relaxed.cif,-1.1032821,Rb2Tl(AgBr2)3,3.25,1.963203164898291
InvDesFlow-AL-DPO,PrDyAuBr_relaxed.cif,-0.000661321,-0.3773510476212273,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDyAuBr_relaxed.cif,-1.1967533,PrDyAuBr,4.5,1.5
InvDesFlow-AL-DPO,PrSmDyBiO_relaxed.cif,-0.001365684,-1.011884949432755,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmDyBiO_relaxed.cif,-1.7362812,PrSmDyBiO,4.4,3.8781438859330635
InvDesFlow-AL-DPO,Rb2H5N_relaxed.cif,0.9980967,-0.4434819003514322,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2H5N_relaxed.cif,-1.518668,Rb2H5N,2.25,2.6339134382131846
InvDesFlow-AL-DPO,Pr2ErTl_relaxed.cif,-0.00047085434,-7.140540459918235e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2ErTl_relaxed.cif,-0.22400346,Pr2ErTl,5.5,2.179449471770337
InvDesFlow-AL-DPO,RbHgH5N_relaxed.cif,0.9968647,-0.0554732488556132,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHgH5N_relaxed.cif,-0.27907273,RbHgH5N,1.75,1.0897247358851685
InvDesFlow-AL-DPO,RbBa(HO)4_relaxed.cif,0.99900424,-0.6206495877531698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBa(HO)4_relaxed.cif,-1.7255666,RbBa(HO)4,2.2,2.181742422927143
InvDesFlow-AL-DPO,RbCeAl4_relaxed.cif,0.0011724308,-1.081906905704607e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCeAl4_relaxed.cif,-0.11477342,RbCeAl4,9.333333333333334,4.714045207910316
InvDesFlow-AL-DPO,NiS11_relaxed.cif,0.999658,-0.0841979883070243,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiS11_relaxed.cif,-0.4692585,NiS11,2.0,0.7071067811865476
InvDesFlow-AL-DPO,Pr(AsRh)2_relaxed.cif,-0.0018899925,-1.594814013644222e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(AsRh)2_relaxed.cif,-0.94463634,Pr(AsRh)2,6.8,4.621688003316537
InvDesFlow-AL-DPO,Pr4PCCl2_relaxed.cif,0.0002975911,-1.00328164695486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4PCCl2_relaxed.cif,-1.4233128,Pr4PCCl2,4.5,1.5
InvDesFlow-AL-DPO,Rb4SiPb2_relaxed.cif,0.99625456,-0.0987358379510705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4SiPb2_relaxed.cif,-0.0705197,Rb4SiPb2,3.142857142857143,0.989743318610787
InvDesFlow-AL-DPO,PrYAu2_relaxed.cif,-0.0007022694,-0.1531035627781105,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrYAu2_relaxed.cif,-0.8186908,PrYAu2,8.0,0.0
InvDesFlow-AL-DPO,RbLiAu2_relaxed.cif,-0.0021968558,-6.931514983151073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLiAu2_relaxed.cif,-0.43392435,RbLiAu2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,NdSnPd4_relaxed.cif,0.00033472478,-0.4404932680924261,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSnPd4_relaxed.cif,-0.66993845,NdSnPd4,6.666666666666667,1.8856180831641267
InvDesFlow-AL-DPO,RbH6CO6_relaxed.cif,0.9990835,-0.2281369538946777,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbH6CO6_relaxed.cif,-1.6032037,RbH6CO6,1.5714285714285714,0.9035079029052514
InvDesFlow-AL-DPO,Pr2Cd2In_relaxed.cif,-0.0017860271,-0.8347815058086796,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Cd2In_relaxed.cif,-0.38195062,Pr2Cd2In,5.1,2.4677925358506134
InvDesFlow-AL-DPO,PrHgAu2_relaxed.cif,-0.0006473884,-0.3599282437523433,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHgAu2_relaxed.cif,-0.5593256,PrHgAu2,8.0,0.0
InvDesFlow-AL-DPO,RbLi2VCl8_relaxed.cif,1.0036198,-0.9965337710472226,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLi2VCl8_relaxed.cif,-1.7952586,RbLi2VCl8,2.6666666666666665,1.5456030825826172
InvDesFlow-AL-DPO,Pr4Ag3_relaxed.cif,-0.0006964281,-0.0209435958325148,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4Ag3_relaxed.cif,-0.22099036,Pr4Ag3,5.357142857142857,1.2309777099724348
InvDesFlow-AL-DPO,PrY2Ru_relaxed.cif,-0.000417538,-1.818240455427331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrY2Ru_relaxed.cif,-0.26235327,PrY2Ru,5.0,1.7320508075688772
InvDesFlow-AL-DPO,NdTiPd10_relaxed.cif,-0.00010987744,-8.272978382768361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTiPd10_relaxed.cif,-0.51978034,NdTiPd10,11.833333333333334,0.3726779962499649
InvDesFlow-AL-DPO,Rb4As2Pb_relaxed.cif,0.997864,-0.1004817639500806,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4As2Pb_relaxed.cif,-0.3883772,Rb4As2Pb,2.857142857142857,1.958758457257441
InvDesFlow-AL-DPO,PrNdDy_relaxed.cif,-0.0007274337,-0.3713953276598192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNdDy_relaxed.cif,0.017891467,PrNdDy,12.0,0.0
InvDesFlow-AL-DPO,RbBi3SbAu_relaxed.cif,0.0017065257,-0.7323960595891515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBi3SbAu_relaxed.cif,-0.27882895,RbBi3SbAu,3.6666666666666665,1.3743685418725535
InvDesFlow-AL-DPO,Rb2In(CuSe2)2_relaxed.cif,0.9970645,-0.0398646174259767,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2In(CuSe2)2_relaxed.cif,-0.7418103,Rb2In(CuSe2)2,4.666666666666667,2.581988897471611
InvDesFlow-AL-DPO,Pr4InCo_relaxed.cif,-0.0014167055,-1.0136354458445698,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4InCo_relaxed.cif,-0.2327927,Pr4InCo,5.166666666666667,4.879093722768149
InvDesFlow-AL-DPO,Rb6PbF8_relaxed.cif,1.0011371,-3.108481015299968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb6PbF8_relaxed.cif,-2.8933942,Rb6PbF8,4.0,2.449489742783178
InvDesFlow-AL-DPO,Rb2SeCl5_relaxed.cif,0.99715185,-0.7612617040807637,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SeCl5_relaxed.cif,-1.5653008,Rb2SeCl5,3.625,3.8058343369095824
InvDesFlow-AL-DPO,Ni2SbS3_relaxed.cif,-0.0004235804,-0.1911138329439052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni2SbS3_relaxed.cif,-0.6880232,Ni2SbS3,3.3333333333333335,1.3743685418725535
InvDesFlow-AL-DPO,Rb2(H3N)3_relaxed.cif,0.9986994,-1.0147514980936028,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2(H3N)3_relaxed.cif,-2.3014448,Rb2(H3N)3,1.5,0.823754471047914
InvDesFlow-AL-DPO,PrPb11_relaxed.cif,-0.00034791976,-5.8773328903378107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrPb11_relaxed.cif,-0.1670922,PrPb11,12.0,0.0
InvDesFlow-AL-DPO,Pr2TlIr_relaxed.cif,-0.00051978976,-0.6489898265901186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2TlIr_relaxed.cif,-0.4547529,Pr2TlIr,4.5,1.5
InvDesFlow-AL-DPO,NdTmPtRh_relaxed.cif,-0.0005947426,-0.302720100175628,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTmPtRh_relaxed.cif,-1.0582882,NdTmPtRh,8.0,0.0
InvDesFlow-AL-DPO,Rb2Hg2TeBr4_relaxed.cif,0.9959315,-0.0190036575304535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Hg2TeBr4_relaxed.cif,-1.0425097,Rb2Hg2TeBr4,3.111111111111111,2.0245407953653998
InvDesFlow-AL-DPO,Rb2LaTbO4_relaxed.cif,0.9972838,-1.7906893206762678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LaTbO4_relaxed.cif,-3.0201926,Rb2LaTbO4,4.5,1.5
InvDesFlow-AL-DPO,Rb5Sn2Hg_relaxed.cif,0.9944236,-0.5500426783753957,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb5Sn2Hg_relaxed.cif,-0.1900373,Rb5Sn2Hg,3.5,3.3166247903554
InvDesFlow-AL-DPO,Pr3Nd3SiAs3PSe_relaxed.cif,-0.00079904497,-6.765032141661903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Nd3SiAs3PSe_relaxed.cif,-1.5241252,Pr3Nd3SiAs3PSe,6.0,0.0
InvDesFlow-AL-DPO,RbH11N3O_relaxed.cif,0.99857163,-0.1341696058720195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbH11N3O_relaxed.cif,-0.9433731,RbH11N3O,1.625,0.9921567416492215
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InvDesFlow-AL-DPO,NiH3Pd2_relaxed.cif,0.00031597912,-1.886854924002515,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiH3Pd2_relaxed.cif,-0.15888539,NiH3Pd2,4.666666666666667,0.9428090415820634
InvDesFlow-AL-DPO,PrHo2Er_relaxed.cif,-0.0009516962,-0.227167429584142,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHo2Er_relaxed.cif,0.01310499,PrHo2Er,12.0,0.0
InvDesFlow-AL-DPO,Pr2Co5ReGe2_relaxed.cif,0.00018272549,-9.09148508588611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Co5ReGe2_relaxed.cif,-0.31898153,Pr2Co5ReGe2,7.2,2.7129319932501077
InvDesFlow-AL-DPO,PrTm(SiNi)2_relaxed.cif,-0.00029412284,-1.678183141355486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTm(SiNi)2_relaxed.cif,-0.7997694,PrTm(SiNi)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Rb3NaNi2H9_relaxed.cif,0.998448,-0.0204706935316975,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3NaNi2H9_relaxed.cif,-0.27229515,Rb3NaNi2H9,3.7333333333333334,3.855155278613588
InvDesFlow-AL-DPO,Rb2Ga3Br7_relaxed.cif,0.9971248,-0.2005956740267172,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Ga3Br7_relaxed.cif,-1.4501017,Rb2Ga3Br7,2.1666666666666665,1.4624940645653537
InvDesFlow-AL-DPO,Pr(NdTl3)2_relaxed.cif,0.00017131492,-4.1706287448892686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(NdTl3)2_relaxed.cif,-0.3149625,Pr(NdTl3)2,6.0,0.0
InvDesFlow-AL-DPO,Rb2BaCrBr8_relaxed.cif,0.9949776,-0.2673486584837192,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2BaCrBr8_relaxed.cif,-1.8341458,Rb2BaCrBr8,2.6666666666666665,1.885618083164127
InvDesFlow-AL-DPO,PrYGaAu_relaxed.cif,-0.00071198493,-0.6811169477286952,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrYGaAu_relaxed.cif,-0.68424463,PrYGaAu,8.0,0.0
InvDesFlow-AL-DPO,PrSmFe_relaxed.cif,-0.0014274195,-0.500224817692267,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmFe_relaxed.cif,0.044514984,PrSmFe,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,PrCoHg2_relaxed.cif,-0.00202645,-9.828196061532377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrCoHg2_relaxed.cif,-0.21055882,PrCoHg2,4.5,2.598076211353316
InvDesFlow-AL-DPO,PtAu17_relaxed.cif,0.0004959814,-3.462710828295073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PtAu17_relaxed.cif,0.0033179075,PtAu17,12.0,0.0
InvDesFlow-AL-DPO,RbAgHg_relaxed.cif,0.0003959909,-6.307538446010269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbAgHg_relaxed.cif,-0.12240721,RbAgHg,3.3333333333333335,0.4714045207910317
InvDesFlow-AL-DPO,Pr2AlZnSi2_relaxed.cif,-0.00056016445,-9.824152487858909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2AlZnSi2_relaxed.cif,-0.63687253,Pr2AlZnSi2,6.0,4.242640687119285
InvDesFlow-AL-DPO,PrSm2(YAs2)3_relaxed.cif,-0.0020754598,-1.0223999467649585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSm2(YAs2)3_relaxed.cif,-1.4910553,PrSm2(YAs2)3,6.0,0.0
InvDesFlow-AL-DPO,Rb2Cr(SnSe3)2_relaxed.cif,0.0063041933,-9.32328455258204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Cr(SnSe3)2_relaxed.cif,-0.97171116,Rb2Cr(SnSe3)2,4.363636363636363,1.4937887931959075
InvDesFlow-AL-DPO,PrMg(ZnPd2)2_relaxed.cif,-0.0005074665,3.851762501236491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrMg(ZnPd2)2_relaxed.cif,-0.6993979,PrMg(ZnPd2)2,6.5,1.5
InvDesFlow-AL-DPO,NdZnP_relaxed.cif,0.113573864,-0.0654802261523481,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZnP_relaxed.cif,-0.9251863,NdZnP,4.111111111111111,2.6851213274654606
InvDesFlow-AL-DPO,PrAl3Au4_relaxed.cif,0.00048892945,-8.767955279857962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrAl3Au4_relaxed.cif,-0.6145426,PrAl3Au4,6.0,1.3228756555322954
InvDesFlow-AL-DPO,Os3Rh_relaxed.cif,-0.0007447861,-1.4299904831538148,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Os3Rh_relaxed.cif,-0.019534245,Os3Rh,12.0,0.0
InvDesFlow-AL-DPO,PrSmAg_relaxed.cif,0.0001324378,-3.1113315297977674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmAg_relaxed.cif,-0.19046848,PrSmAg,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Rb2Cu2SnSe4_relaxed.cif,0.9983903,-7.308885949369464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Cu2SnSe4_relaxed.cif,-0.73577464,Rb2Cu2SnSe4,4.666666666666667,2.581988897471611
InvDesFlow-AL-DPO,Pr4NiI3_relaxed.cif,-0.00037757307,-0.9598792105139072,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4NiI3_relaxed.cif,-1.0431615,Pr4NiI3,3.75,2.277608394786075
InvDesFlow-AL-DPO,RbLi2CaBr6_relaxed.cif,0.9976549,-0.2905612999322053,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLi2CaBr6_relaxed.cif,-1.6318297,RbLi2CaBr6,4.2,1.469693845669907
InvDesFlow-AL-DPO,Pr2Tl3Pd2_relaxed.cif,-0.0017298386,-4.7438602785017494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Tl3Pd2_relaxed.cif,-0.5560901,Pr2Tl3Pd2,4.857142857142857,2.166535841157586
InvDesFlow-AL-DPO,Ni3AgH_relaxed.cif,-2.9020011e-05,-1.488244071393791e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni3AgH_relaxed.cif,0.011932552,Ni3AgH,4.8,3.919183588453085
InvDesFlow-AL-DPO,NdY(TmSe)2_relaxed.cif,0.00039276853,-6.977528074026608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdY(TmSe)2_relaxed.cif,-1.3718109,NdY(TmSe)2,5.333333333333333,1.8856180831641267
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InvDesFlow-AL-DPO,Rb7H5I3O_relaxed.cif,0.997185,-0.032270959734427,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb7H5I3O_relaxed.cif,-0.9493028,Rb7H5I3O,2.375,1.3635890143294642
InvDesFlow-AL-DPO,NdZnAu_relaxed.cif,-0.0006837845,-1.519400931112687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZnAu_relaxed.cif,-0.6722044,NdZnAu,7.666666666666667,2.9814239699997196
InvDesFlow-AL-DPO,Pr3YTm3S8_relaxed.cif,-0.0008567795,-1.3553836125684365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3YTm3S8_relaxed.cif,-2.3134625,Pr3YTm3S8,5.6,0.4898979485566356
InvDesFlow-AL-DPO,Rb2HgIO4_relaxed.cif,0.9982916,-0.5191505225199611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2HgIO4_relaxed.cif,-1.3228437,Rb2HgIO4,2.1875,1.589762167747113
InvDesFlow-AL-DPO,Pr4NiPtBr2_relaxed.cif,-0.00043067336,-0.0281551714532098,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4NiPtBr2_relaxed.cif,-1.1842916,Pr4NiPtBr2,4.5,1.5
InvDesFlow-AL-DPO,PrInAu_relaxed.cif,-2.1453947e-05,-0.0671372968898283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrInAu_relaxed.cif,-0.69404256,PrInAu,5.0,2.8284271247461903
InvDesFlow-AL-DPO,RbCuI3_relaxed.cif,1.0015818,-0.2089263409747611,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCuI3_relaxed.cif,-0.7844472,RbCuI3,3.2,2.638181191654584
InvDesFlow-AL-DPO,Rb3Ho2InTe6_relaxed.cif,0.99767005,-6.232024873547232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ho2InTe6_relaxed.cif,-1.2790824,Rb3Ho2InTe6,4.5,1.5
InvDesFlow-AL-DPO,RbLiBr2_relaxed.cif,0.9970559,-0.0840640809278891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbLiBr2_relaxed.cif,-1.7730963,RbLiBr2,4.0,2.449489742783178
InvDesFlow-AL-DPO,Pr(ZnCd3)2_relaxed.cif,-0.0021807365,7.26588333496578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(ZnCd3)2_relaxed.cif,-0.2147305,Pr(ZnCd3)2,5.555555555555555,5.619630496178574
InvDesFlow-AL-DPO,Pr8Ge2AsAuI4_relaxed.cif,8.667633e-05,-8.453122858925706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8Ge2AsAuI4_relaxed.cif,-1.211342,Pr8Ge2AsAuI4,4.5,1.5
InvDesFlow-AL-DPO,PrCl_relaxed.cif,0.00045537576,-9.648972545483989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrCl_relaxed.cif,-1.7380015,PrCl,6.0,0.0
InvDesFlow-AL-DPO,PrHoBi2_relaxed.cif,-0.0015010834,-6.27503645816893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrHoBi2_relaxed.cif,-0.8974215,PrHoBi2,6.0,0.0
InvDesFlow-AL-DPO,RbBa(CdAs)2_relaxed.cif,0.999495,-1.0406919212749913e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBa(CdAs)2_relaxed.cif,-0.6003468,RbBa(CdAs)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,NdTmNiIr_relaxed.cif,-0.00022773445,-3.3339932831221844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTmNiIr_relaxed.cif,-0.61908865,NdTmNiIr,8.0,0.0
InvDesFlow-AL-DPO,Os6RuPt_relaxed.cif,-0.0025375076,-5.661871360803688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Os6RuPt_relaxed.cif,0.0029656142,Os6RuPt,12.0,0.0
InvDesFlow-AL-DPO,NdTmGaP_relaxed.cif,-0.0005123913,-0.0642199928020188,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTmGaP_relaxed.cif,-1.1040192,NdTmGaP,5.25,1.299038105676658
InvDesFlow-AL-DPO,Rb2Mn2TlS6_relaxed.cif,0.0014725588,-0.0539998405532242,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Mn2TlS6_relaxed.cif,-0.94094384,Rb2Mn2TlS6,3.5454545454545454,1.8763424945954812
InvDesFlow-AL-DPO,Rb2Ba2SnO6_relaxed.cif,1.0000231,4.411910734509193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Ba2SnO6_relaxed.cif,-2.2701588,Rb2Ba2SnO6,2.909090909090909,2.193152378511785
InvDesFlow-AL-DPO,Rb2Li2Mn2Cl9_relaxed.cif,0.99954104,-0.8962100316653937,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Li2Mn2Cl9_relaxed.cif,-1.8617855,Rb2Li2Mn2Cl9,3.4,1.9933221850301404
InvDesFlow-AL-DPO,Pr2MgCo2_relaxed.cif,-0.0007770583,-1.3166773963626512e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2MgCo2_relaxed.cif,-0.11608784,Pr2MgCo2,3.6,2.244994432064365
InvDesFlow-AL-DPO,Rb3Cd7_relaxed.cif,-0.002664622,-5.4726700782948256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Cd7_relaxed.cif,-0.106757164,Rb3Cd7,5.2,2.039607805437114
InvDesFlow-AL-DPO,NdY2GaPt4_relaxed.cif,-0.0008621551,-0.6833334874093411,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdY2GaPt4_relaxed.cif,-1.1202447,NdY2GaPt4,5.75,2.0463381929681126
InvDesFlow-AL-DPO,PrDyCo_relaxed.cif,-0.0013982244,-1.4304342247796575,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDyCo_relaxed.cif,-0.121297434,PrDyCo,3.3333333333333335,1.699673171197595
InvDesFlow-AL-DPO,Rb2NaTlF6_relaxed.cif,0.99879026,-1.365526846335503,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2NaTlF6_relaxed.cif,-2.7222164,Rb2NaTlF6,4.8,3.919183588453085
InvDesFlow-AL-DPO,RbGe3PbO8_relaxed.cif,0.99858594,-1.6349470850394598,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbGe3PbO8_relaxed.cif,-1.9700855,RbGe3PbO8,2.3846153846153846,1.2113858267710478
InvDesFlow-AL-DPO,Rb2TbHoTe4_relaxed.cif,0.99833786,-5.2707599426106084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2TbHoTe4_relaxed.cif,-1.5082649,Rb2TbHoTe4,4.5,1.5
InvDesFlow-AL-DPO,Pr5(YHo)2_relaxed.cif,-0.0011042506,-0.3000744366088125,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5(YHo)2_relaxed.cif,0.015335128,Pr5(YHo)2,12.0,0.0
InvDesFlow-AL-DPO,Ni9B2_relaxed.cif,-0.0007024184,-0.7562347828311972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni9B2_relaxed.cif,-0.15468903,Ni9B2,3.6363636363636362,2.6721706284907394
InvDesFlow-AL-DPO,PrH4(PdPt)2_relaxed.cif,-0.00042770058,-0.0331619249610795,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrH4(PdPt)2_relaxed.cif,-0.51814055,PrH4(PdPt)2,3.0,0.4714045207910317
InvDesFlow-AL-DPO,Rb2CdGaSn2_relaxed.cif,0.0013128221,-9.438455672500084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2CdGaSn2_relaxed.cif,-0.23776981,Rb2CdGaSn2,5.333333333333333,1.8856180831641267
InvDesFlow-AL-DPO,Pd7Pt5_relaxed.cif,-9.132177e-05,-1.2082514453644693,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pd7Pt5_relaxed.cif,0.0017135441,Pd7Pt5,10.0,0.0
InvDesFlow-AL-DPO,PrDyScHg_relaxed.cif,-0.0022720806,-1.6629578440706956,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDyScHg_relaxed.cif,-0.19101976,PrDyScHg,12.0,0.0
InvDesFlow-AL-DPO,Rb3Te2_relaxed.cif,0.9980153,-8.777458035813363e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Te2_relaxed.cif,-1.037887,Rb3Te2,4.5,2.3345235059857505
InvDesFlow-AL-DPO,Pr3SmHg2_relaxed.cif,-0.0014493279,-0.0157944894640119,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3SmHg2_relaxed.cif,-0.30763495,Pr3SmHg2,4.666666666666667,1.699673171197595
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InvDesFlow-AL-DPO,RbBTeI2Br7_relaxed.cif,0.9955282,-0.45164530744598,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBTeI2Br7_relaxed.cif,-0.95173717,RbBTeI2Br7,1.5,0.9574271077563381
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InvDesFlow-AL-DPO,PrY(RhO4)2_relaxed.cif,0.9991007,-0.1469183294839059,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrY(RhO4)2_relaxed.cif,-2.21793,PrY(RhO4)2,2.6666666666666665,2.0138409955990957
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InvDesFlow-AL-DPO,PrMg(CuGe)2_relaxed.cif,-0.0014900118,-9.622028563921249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrMg(CuGe)2_relaxed.cif,-0.49312964,PrMg(CuGe)2,6.0,4.242640687119285
InvDesFlow-AL-DPO,Ni2OsRuRh2_relaxed.cif,-0.000542365,-0.0687626196892822,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni2OsRuRh2_relaxed.cif,0.010728195,Ni2OsRuRh2,12.0,0.0
InvDesFlow-AL-DPO,Rb3InBr6_relaxed.cif,0.99764585,-0.069916495897676,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3InBr6_relaxed.cif,-1.7588309,Rb3InBr6,3.0,2.449489742783178
InvDesFlow-AL-DPO,PdRu(PbO3)2_relaxed.cif,2.323836e-05,-0.9462595643268292,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PdRu(PbO3)2_relaxed.cif,-1.3622754,PdRu(PbO3)2,2.8,1.5362291495737217
InvDesFlow-AL-DPO,RbInHgCl3_relaxed.cif,0.99886334,-5.3125273663685154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbInHgCl3_relaxed.cif,-1.5225619,RbInHgCl3,2.6666666666666665,1.8856180831641267
InvDesFlow-AL-DPO,Rb4PrHo3Te8_relaxed.cif,0.99783933,-1.207500909683751e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4PrHo3Te8_relaxed.cif,-1.5165892,Rb4PrHo3Te8,4.5,1.5
InvDesFlow-AL-DPO,P3H7O10_relaxed.cif,0.99854505,-2.816406757005195,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/P3H7O10_relaxed.cif,-1.8233364,P3H7O10,1.5,0.9219544457292888
InvDesFlow-AL-DPO,Rb2TlSnS4_relaxed.cif,0.9994433,-1.4985640093781658,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2TlSnS4_relaxed.cif,-1.0810292,Rb2TlSnS4,2.75,1.8540496217739157
InvDesFlow-AL-DPO,Rb2Sn(HgI2)3_relaxed.cif,0.99787605,-0.1903624251653985,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Sn(HgI2)3_relaxed.cif,-0.9194646,Rb2Sn(HgI2)3,2.1666666666666665,1.2801909579781015
InvDesFlow-AL-DPO,NiHg3Pd2RuRh3_relaxed.cif,-0.00016696379,-0.0022637875830456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiHg3Pd2RuRh3_relaxed.cif,0.043131605,NiHg3Pd2RuRh3,9.1,1.57797338380595
InvDesFlow-AL-DPO,Pr2ZnNi4As3_relaxed.cif,-0.0013759844,5.8832572861567865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2ZnNi4As3_relaxed.cif,-0.76720524,Pr2ZnNi4As3,6.8,4.621688003316537
InvDesFlow-AL-DPO,RbHg(BCl4)2_relaxed.cif,0.9976454,-1.5702250008053331,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHg(BCl4)2_relaxed.cif,-1.4593648,RbHg(BCl4)2,3.0,3.696845502136472
InvDesFlow-AL-DPO,Pr2ScZn_relaxed.cif,-0.0026120394,-0.0425908169809507,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2ScZn_relaxed.cif,-0.1400066,Pr2ScZn,4.5,2.598076211353316
InvDesFlow-AL-DPO,PrSbPtO_relaxed.cif,-0.0016988069,-1.1611338045383377,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSbPtO_relaxed.cif,-2.0791976,PrSbPtO,4.0,0.0
InvDesFlow-AL-DPO,Pr8Ge2SbTe4P_relaxed.cif,0.000724718,-8.290172404713185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8Ge2SbTe4P_relaxed.cif,-1.4740636,Pr8Ge2SbTe4P,5.75,0.4330127018922193
InvDesFlow-AL-DPO,Rb3Sr6AgRh2_relaxed.cif,-0.0018119514,-4.9714861562734674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Sr6AgRh2_relaxed.cif,-0.20945118,Rb3Sr6AgRh2,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Pr4Cu2I_relaxed.cif,1.0680407e-05,-0.2333097487706356,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4Cu2I_relaxed.cif,-0.41035998,Pr4Cu2I,4.285714285714286,1.4846149779161804
InvDesFlow-AL-DPO,PbI2_relaxed.cif,0.99868155,-0.2402217713555863,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PbI2_relaxed.cif,-0.6854147,PbI2,4.0,1.4142135623730951
InvDesFlow-AL-DPO,Rb2SrBr4_relaxed.cif,0.9983144,-0.9401781889032972,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SrBr4_relaxed.cif,-2.2245717,Rb2SrBr4,2.0,1.6903085094570331
InvDesFlow-AL-DPO,Pr3Nd2HoTe6_relaxed.cif,0.0014346018,-0.8166317369519501,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Nd2HoTe6_relaxed.cif,-1.6130483,Pr3Nd2HoTe6,6.0,0.0
InvDesFlow-AL-DPO,PH2F6_relaxed.cif,1.0011226,-1.5330321367143558,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PH2F6_relaxed.cif,-2.4524095,PH2F6,1.3888888888888888,1.0076865081787252
InvDesFlow-AL-DPO,Pr2ErIr2_relaxed.cif,0.000117283314,-4.92641181600568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2ErIr2_relaxed.cif,-0.6991459,Pr2ErIr2,4.4,1.624807680927192
InvDesFlow-AL-DPO,NdY3Er4_relaxed.cif,-0.00077236444,-0.9250884408636564,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdY3Er4_relaxed.cif,0.013163969,NdY3Er4,12.0,0.0
InvDesFlow-AL-DPO,Rb3Li(CuCl4)2_relaxed.cif,0.9980438,-0.5849371546715834,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Li(CuCl4)2_relaxed.cif,-1.6785169,Rb3Li(CuCl4)2,3.142857142857143,2.1333120747240115
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InvDesFlow-AL-DPO,Ni3Mo2_relaxed.cif,-8.72612e-05,-1.1338211676783601e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni3Mo2_relaxed.cif,-0.07108597,Ni3Mo2,12.0,0.0
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InvDesFlow-AL-DPO,PrInSnPb_relaxed.cif,0.00018560514,-0.6346096876330924,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrInSnPb_relaxed.cif,-0.44743493,PrInSnPb,12.0,0.0
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InvDesFlow-AL-DPO,NiHPd_relaxed.cif,-0.0014641732,-0.0704612421271726,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiHPd_relaxed.cif,-0.100522734,NiHPd,2.0,0.0
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InvDesFlow-AL-DPO,Pr(Dy2Ag)2_relaxed.cif,-0.0005367026,-0.2580135525311167,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(Dy2Ag)2_relaxed.cif,-0.17570673,Pr(Dy2Ag)2,3.142857142857143,1.2453996981544782
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InvDesFlow-AL-DPO,NiH3_relaxed.cif,-0.0005253069,-2.363408140144686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiH3_relaxed.cif,-0.07778475,NiH3,2.5,1.5
InvDesFlow-AL-DPO,Pr(FeSi)2_relaxed.cif,-0.001202926,7.700042387157485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(FeSi)2_relaxed.cif,-0.5334203,Pr(FeSi)2,4.4,0.7999999999999999
InvDesFlow-AL-DPO,Rb9Ag_relaxed.cif,-0.0016098358,-0.4275835700509277,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb9Ag_relaxed.cif,0.09153336,Rb9Ag,6.0,5.0990195135927845
InvDesFlow-AL-DPO,Rb2Li3As2_relaxed.cif,0.9967085,-0.7186368891820535,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Li3As2_relaxed.cif,-0.6113286,Rb2Li3As2,5.142857142857143,2.799416848895061
InvDesFlow-AL-DPO,Rb2(GeBr5)3_relaxed.cif,0.99860775,-0.3572794167547075,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2(GeBr5)3_relaxed.cif,-1.1106029,Rb2(GeBr5)3,1.7,1.307669683062202
InvDesFlow-AL-DPO,Pr3BrO4_relaxed.cif,0.08105908,-0.8755917822204317,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3BrO4_relaxed.cif,-3.442677,Pr3BrO4,6.0,4.0
InvDesFlow-AL-DPO,RbInTe_relaxed.cif,0.99776614,-1.0247341172379578,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbInTe_relaxed.cif,-0.6942651,RbInTe,4.666666666666667,3.7712361663282534
InvDesFlow-AL-DPO,Rb2Na2SmCl6_relaxed.cif,1.0004318,-9.315156893663522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Na2SmCl6_relaxed.cif,-2.3701591,Rb2Na2SmCl6,4.363636363636363,1.4937887931959075
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InvDesFlow-AL-DPO,Pr4SnAs2S_relaxed.cif,-0.0006573275,-6.326335977034786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4SnAs2S_relaxed.cif,-1.5189824,Pr4SnAs2S,6.0,0.0
InvDesFlow-AL-DPO,NiPt2W_relaxed.cif,1.7415732e-05,-0.0392258788406756,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiPt2W_relaxed.cif,-0.25626278,NiPt2W,10.5,2.0615528128088303
InvDesFlow-AL-DPO,PrPt5_relaxed.cif,-0.0012975521,-6.792429721997048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrPt5_relaxed.cif,-0.6959683,PrPt5,7.0,1.0
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InvDesFlow-AL-DPO,PrNdZnRu_relaxed.cif,0.00017189607,-7.94118376176386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNdZnRu_relaxed.cif,-0.21270427,PrNdZnRu,8.0,0.0
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InvDesFlow-AL-DPO,Rb2Li2FeO4_relaxed.cif,0.99788,-0.1312588146402705,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Li2FeO4_relaxed.cif,-1.7890862,Rb2Li2FeO4,3.5555555555555554,1.4229164972072998
InvDesFlow-AL-DPO,Pr2Sn2Pt_relaxed.cif,0.0012337938,-5.229757992491125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Sn2Pt_relaxed.cif,-0.9430313,Pr2Sn2Pt,5.0,2.5298221281347035
InvDesFlow-AL-DPO,Rb2YAgF6_relaxed.cif,1.0009567,-0.9440878762689278,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2YAgF6_relaxed.cif,-3.2796636,Rb2YAgF6,3.0,2.449489742783178
InvDesFlow-AL-DPO,Pr6SiAsPBr3_relaxed.cif,-0.0005887337,-9.069032558954254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6SiAsPBr3_relaxed.cif,-1.539091,Pr6SiAsPBr3,4.5,1.5
InvDesFlow-AL-DPO,NdZn2NiH8_relaxed.cif,0.99605954,-0.1169410715529909,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZn2NiH8_relaxed.cif,-0.30807114,NdZn2NiH8,2.25,1.5343293866268306
InvDesFlow-AL-DPO,Rb2Ag2Br5_relaxed.cif,-0.0026320592,-0.5718121079759094,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Ag2Br5_relaxed.cif,-1.1305013,Rb2Ag2Br5,4.444444444444445,3.337034981706935
InvDesFlow-AL-DPO,RbAsH4I_relaxed.cif,0.99765277,-0.2622663489375814,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbAsH4I_relaxed.cif,-0.39275014,RbAsH4I,2.0,2.0701966780270626
InvDesFlow-AL-DPO,NdSmHgAu_relaxed.cif,-0.00096357614,-0.0149688880525895,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSmHgAu_relaxed.cif,-0.61862063,NdSmHgAu,8.0,0.0
InvDesFlow-AL-DPO,Rb3CrRh3Se8_relaxed.cif,0.9947264,-1.1928904384551769e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3CrRh3Se8_relaxed.cif,-0.96072006,Rb3CrRh3Se8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Pr5Al2Sn_relaxed.cif,-0.00078074634,-9.626374862303096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Al2Sn_relaxed.cif,-0.43265855,Pr5Al2Sn,5.25,2.7726341266023544
InvDesFlow-AL-DPO,Pr4PSI2_relaxed.cif,-0.0017519444,-9.156761480890113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4PSI2_relaxed.cif,-1.6588129,Pr4PSI2,4.5,1.5
InvDesFlow-AL-DPO,PrNdPb_relaxed.cif,9.187311e-05,-0.2201694964768349,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrNdPb_relaxed.cif,-0.45697427,PrNdPb,5.0,2.449489742783178
InvDesFlow-AL-DPO,Pr8Pd3CI3_relaxed.cif,0.0006661676,-0.0101865785766204,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8Pd3CI3_relaxed.cif,-0.8630842,Pr8Pd3CI3,4.0,2.0
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InvDesFlow-AL-DPO,Pr3HoSn5_relaxed.cif,0.0010176525,-0.0155155215937612,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3HoSn5_relaxed.cif,-0.68020725,Pr3HoSn5,6.777777777777778,1.7497795275581802
InvDesFlow-AL-DPO,Rb2LiFeF6_relaxed.cif,0.9986384,-0.8767161174712541,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LiFeF6_relaxed.cif,-2.9906924,Rb2LiFeF6,4.2,4.354308211415448
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InvDesFlow-AL-DPO,Pr6AgOs2Br3_relaxed.cif,-0.0011143535,-1.017973867395976,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6AgOs2Br3_relaxed.cif,-0.92936754,Pr6AgOs2Br3,4.5,1.5
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InvDesFlow-AL-DPO,RbCa3Se_relaxed.cif,0.9787029,-9.240985657282537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCa3Se_relaxed.cif,-0.88457143,RbCa3Se,4.8,3.919183588453085
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InvDesFlow-AL-DPO,PtAu9_relaxed.cif,0.00042795762,-7.760777035793839e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PtAu9_relaxed.cif,-0.006082982,PtAu9,12.0,0.0
InvDesFlow-AL-DPO,Ni13C_relaxed.cif,-0.00015199184,-2.3152585751898946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni13C_relaxed.cif,0.0051209033,Ni13C,6.857142857142857,5.2895738804496055
InvDesFlow-AL-DPO,RbCr2HgCl6_relaxed.cif,-0.0024249852,-1.8484047107853303,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCr2HgCl6_relaxed.cif,-1.4601697,RbCr2HgCl6,4.8,3.919183588453085
InvDesFlow-AL-DPO,RbCe(InI4)2_relaxed.cif,0.9985018,-0.0802321728037037,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCe(InI4)2_relaxed.cif,-1.236283,RbCe(InI4)2,2.8333333333333335,1.9930434571835665
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InvDesFlow-AL-DPO,PH8Br2N_relaxed.cif,1.001319,-0.4636292978110441,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PH8Br2N_relaxed.cif,-0.39232516,PH8Br2N,1.5833333333333333,1.0374916331657278
InvDesFlow-AL-DPO,Rb2FeCl4_relaxed.cif,-0.0021466538,-5.6331856225692986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2FeCl4_relaxed.cif,-1.7773304,Rb2FeCl4,4.285714285714286,3.3685217493004562
InvDesFlow-AL-DPO,NdTmHg3Pd2Au3_relaxed.cif,0.000929527,-0.0285280075600488,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdTmHg3Pd2Au3_relaxed.cif,-0.5407358,NdTmHg3Pd2Au3,6.6,1.7435595774162693
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InvDesFlow-AL-DPO,PrSmDyCu_relaxed.cif,-0.00029344112,-2.293294747085868,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmDyCu_relaxed.cif,-0.103746824,PrSmDyCu,6.0,3.6742346141747673
InvDesFlow-AL-DPO,Rb2MnCuF6_relaxed.cif,0.0012717433,-1.433376966241695e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2MnCuF6_relaxed.cif,-2.7124999,Rb2MnCuF6,4.4,4.054626986542659
InvDesFlow-AL-DPO,RbB4H11_relaxed.cif,0.9982264,-0.9362108558042552,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbB4H11_relaxed.cif,-0.27791846,RbB4H11,1.8125,1.4238482187368147
InvDesFlow-AL-DPO,Rb3Nd3SbS8_relaxed.cif,0.9992838,-6.871560150838846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Nd3SbS8_relaxed.cif,-1.8088821,Rb3Nd3SbS8,4.4,1.4966629547095767
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InvDesFlow-AL-DPO,Rb2PH8C_relaxed.cif,0.999511,-0.2514469056262867,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2PH8C_relaxed.cif,-0.41534346,Rb2PH8C,1.75,1.1636866703140785
InvDesFlow-AL-DPO,Pr4DyCd3_relaxed.cif,-0.00044989958,-6.079784843484341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4DyCd3_relaxed.cif,-0.25259712,Pr4DyCd3,7.0,1.0
InvDesFlow-AL-DPO,Pr5Er2Tm3_relaxed.cif,-0.0006252229,-0.1776138433606633,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5Er2Tm3_relaxed.cif,0.01706703,Pr5Er2Tm3,12.0,0.0
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InvDesFlow-AL-DPO,NdSmNiIr_relaxed.cif,-0.00071415305,-0.0315797955239037,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSmNiIr_relaxed.cif,-0.5595813,NdSmNiIr,4.5,2.5
InvDesFlow-AL-DPO,RbEr2Ag2S5_relaxed.cif,1.0005261,-7.809980289873196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbEr2Ag2S5_relaxed.cif,-1.5939561,RbEr2Ag2S5,4.7,1.1
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InvDesFlow-AL-DPO,Rb2SO4_relaxed.cif,0.999117,-1.3158287243200255,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SO4_relaxed.cif,-2.2756314,Rb2SO4,2.142857142857143,1.8844151368961315
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InvDesFlow-AL-DPO,PrTl2Pb_relaxed.cif,0.00019498914,-0.3937469827918796,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTl2Pb_relaxed.cif,-0.30418003,PrTl2Pb,8.0,0.0
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InvDesFlow-AL-DPO,Rb3(SnPt2)2_relaxed.cif,0.0003075488,-6.855802884025411e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3(SnPt2)2_relaxed.cif,-0.37355828,Rb3(SnPt2)2,5.777777777777778,1.314684396244359
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InvDesFlow-AL-DPO,PHSe10_relaxed.cif,0.99964833,-0.0868518988668196,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PHSe10_relaxed.cif,-0.26306403,PHSe10,1.6666666666666667,0.6236095644623235
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InvDesFlow-AL-DPO,PrSmTeS_relaxed.cif,-0.00013943017,-0.0680345282415355,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSmTeS_relaxed.cif,-1.9508845,PrSmTeS,4.5,1.5
InvDesFlow-AL-DPO,Rb2H7O4F_relaxed.cif,1.0001583,-1.308260175305875,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2H7O4F_relaxed.cif,-1.6789135,Rb2H7O4F,2.357142857142857,2.8437184624849117
InvDesFlow-AL-DPO,Pr8Zn2Ir_relaxed.cif,-0.00059352815,-5.60398396896012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr8Zn2Ir_relaxed.cif,-0.25707686,Pr8Zn2Ir,3.4545454545454546,2.147456692912312
InvDesFlow-AL-DPO,Pr3Dy2ErTm3_relaxed.cif,-0.00073827803,-0.1227301395461122,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Dy2ErTm3_relaxed.cif,0.017714038,Pr3Dy2ErTm3,12.0,0.0
InvDesFlow-AL-DPO,Pr2GeCl_relaxed.cif,0.00024055317,-9.994124865218913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2GeCl_relaxed.cif,-1.4725121,Pr2GeCl,6.0,0.0
InvDesFlow-AL-DPO,Rb(CuSb)2_relaxed.cif,0.0019253045,-1.0886498055510236e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb(CuSb)2_relaxed.cif,-0.28795314,Rb(CuSb)2,5.6,1.4966629547095764
InvDesFlow-AL-DPO,OsRh3_relaxed.cif,-0.00054737926,-7.632173245096486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/OsRh3_relaxed.cif,0.025031477,OsRh3,12.0,0.0
InvDesFlow-AL-DPO,Rb2Li(GaS2)2_relaxed.cif,0.9968815,-2.49792460849057,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Li(GaS2)2_relaxed.cif,-1.3337736,Rb2Li(GaS2)2,3.111111111111111,2.3306863292670035
InvDesFlow-AL-DPO,Rb2HfAgTe4_relaxed.cif,0.99973786,-0.0057782770299215,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2HfAgTe4_relaxed.cif,-1.064534,Rb2HfAgTe4,3.875,2.2603926650031405
InvDesFlow-AL-DPO,RbHfReO5_relaxed.cif,0.9500606,-0.2884425048100186,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHfReO5_relaxed.cif,-2.7035968,RbHfReO5,2.5,1.3228756555322954
InvDesFlow-AL-DPO,PrY3Cd2_relaxed.cif,-0.001059059,-0.0232763929286924,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrY3Cd2_relaxed.cif,-0.23278105,PrY3Cd2,6.0,1.5275252316519468
InvDesFlow-AL-DPO,Rb2Ti2HgBr10_relaxed.cif,0.0004516095,-0.1084481246018165,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Ti2HgBr10_relaxed.cif,-1.6567563,Rb2Ti2HgBr10,2.6666666666666665,2.4404006956964164
InvDesFlow-AL-DPO,Rb4Cd3PtO8_relaxed.cif,0.99964905,-7.410682614035233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4Cd3PtO8_relaxed.cif,-1.3643833,Rb4Cd3PtO8,3.75,2.331844763272204
InvDesFlow-AL-DPO,Pr2(ZnPd)5_relaxed.cif,-0.00030860677,-0.3102301227341283,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2(ZnPd)5_relaxed.cif,-0.6336163,Pr2(ZnPd)5,6.25,2.419538523492996
InvDesFlow-AL-DPO,Ni4Ir_relaxed.cif,-0.00063079223,-8.401472806332027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Ni4Ir_relaxed.cif,0.017480135,Ni4Ir,12.0,0.0
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InvDesFlow-AL-DPO,PrTmAu_relaxed.cif,8.426607e-06,-0.0993569871651898,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTmAu_relaxed.cif,-0.5881671,PrTmAu,7.0,4.242640687119285
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InvDesFlow-AL-DPO,Rb2Li2Cl5_relaxed.cif,0.99639976,-0.8504581750970459,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Li2Cl5_relaxed.cif,-2.089126,Rb2Li2Cl5,4.0,2.494438257849294
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InvDesFlow-AL-DPO,PrScS2_relaxed.cif,-0.0015836731,-1.438683412054895e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrScS2_relaxed.cif,-2.1811295,PrScS2,6.0,0.0
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InvDesFlow-AL-DPO,Pr3Sm3InPb2_relaxed.cif,0.00039594993,-0.0469311579589891,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Sm3InPb2_relaxed.cif,-0.41273734,Pr3Sm3InPb2,6.666666666666667,2.0548046676563256
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InvDesFlow-AL-DPO,Rb4(SbTe3)3_relaxed.cif,0.9986751,-0.7149592175944873,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4(SbTe3)3_relaxed.cif,-0.68263507,Rb4(SbTe3)3,2.9375,1.8529958850466992
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InvDesFlow-AL-DPO,PrCuAu3_relaxed.cif,0.000881847,-0.7703854599022583,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrCuAu3_relaxed.cif,-0.47453126,PrCuAu3,6.4,3.2
InvDesFlow-AL-DPO,Rb2Li2CeS4_relaxed.cif,0.99973357,-1.1579601797801477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Li2CeS4_relaxed.cif,-1.7141167,Rb2Li2CeS4,4.666666666666667,3.197221015541813
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InvDesFlow-AL-DPO,Pr2TmZr_relaxed.cif,-0.000850115,-5.900950094050656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2TmZr_relaxed.cif,0.09350374,Pr2TmZr,12.0,0.0
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InvDesFlow-AL-DPO,NdSmSnRuC_relaxed.cif,0.00086922944,-0.1365877015763799,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdSmSnRuC_relaxed.cif,-0.5195856,NdSmSnRuC,3.6,3.2000000000000006
InvDesFlow-AL-DPO,RbCa2O2_relaxed.cif,1.0039494,-1.1542781126625433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbCa2O2_relaxed.cif,-2.6029232,RbCa2O2,7.6,7.200000000000001
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InvDesFlow-AL-DPO,RbGa(AsPt2)2_relaxed.cif,-8.627772e-05,-0.3041601001547548,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbGa(AsPt2)2_relaxed.cif,-0.5088208,RbGa(AsPt2)2,5.0,1.7320508075688772
InvDesFlow-AL-DPO,Rb3Sb2Cl7_relaxed.cif,0.886428,-0.9533317459162,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Sb2Cl7_relaxed.cif,-1.71834,Rb3Sb2Cl7,2.25,1.299038105676658
InvDesFlow-AL-DPO,Pr5In4Pb_relaxed.cif,-9.998679e-05,-0.0298102216060108,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr5In4Pb_relaxed.cif,-0.4695836,Pr5In4Pb,9.2,1.32664991614216
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InvDesFlow-AL-DPO,Rb6MnAg2Br11_relaxed.cif,0.99923575,-0.0501725447132052,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb6MnAg2Br11_relaxed.cif,-1.5788507,Rb6MnAg2Br11,3.0,2.16794833886788
InvDesFlow-AL-DPO,Rb2Cd6InSn_relaxed.cif,5.9451908e-05,-4.945879072125311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Cd6InSn_relaxed.cif,-0.15897676,Rb2Cd6InSn,6.8,4.621688003316537
InvDesFlow-AL-DPO,Rb4Ag2CO4_relaxed.cif,6.836653e-05,-23.78514667137468,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4Ag2CO4_relaxed.cif,-1.3136895,Rb4Ag2CO4,2.5454545454545454,1.1570838237598051
InvDesFlow-AL-DPO,Pr2NdAlH_relaxed.cif,-7.7117234e-05,-1.1921331099412618e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2NdAlH_relaxed.cif,-0.37855774,Pr2NdAlH,4.8,3.919183588453085
InvDesFlow-AL-DPO,Rb4AsCl7_relaxed.cif,1.0004714,-0.248307682850259,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4AsCl7_relaxed.cif,-1.928584,Rb4AsCl7,2.9166666666666665,2.215789300051389
InvDesFlow-AL-DPO,Rb4Nd3DyS8_relaxed.cif,0.99969494,-6.438551156334518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb4Nd3DyS8_relaxed.cif,-2.0853899,Rb4Nd3DyS8,4.5,1.5
InvDesFlow-AL-DPO,Rb3Li(CuI3)2_relaxed.cif,0.9977062,-0.0894327243572677,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Li(CuI3)2_relaxed.cif,-1.0404805,Rb3Li(CuI3)2,2.8333333333333335,1.5723301886761005
InvDesFlow-AL-DPO,Pr(SiRu)2_relaxed.cif,-0.0014925934,2.8593030390319915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr(SiRu)2_relaxed.cif,-0.8326422,Pr(SiRu)2,6.4,4.800000000000001
InvDesFlow-AL-DPO,Rb3Er3NbSe8_relaxed.cif,0.9977404,-1.0647943465217025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Er3NbSe8_relaxed.cif,-1.7563788,Rb3Er3NbSe8,4.4,1.4966629547095767
InvDesFlow-AL-DPO,Rb2AgBi4Au3_relaxed.cif,0.00021795556,-0.8422062289075647,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2AgBi4Au3_relaxed.cif,-0.2885892,Rb2AgBi4Au3,6.8,4.621688003316537
InvDesFlow-AL-DPO,Rb2H3SN_relaxed.cif,0.99868715,-0.593906733496648,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2H3SN_relaxed.cif,-0.73694694,Rb2H3SN,2.142857142857143,1.5518257844571735
InvDesFlow-AL-DPO,PrZn5Ag2_relaxed.cif,-0.0007530488,-0.460591686513358,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrZn5Ag2_relaxed.cif,-0.25048485,PrZn5Ag2,6.0,1.118033988749895
InvDesFlow-AL-DPO,Pr3Al_relaxed.cif,-0.0010290332,-0.1471202696102942,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr3Al_relaxed.cif,-0.13935721,Pr3Al,6.75,1.7853571071357126
InvDesFlow-AL-DPO,PrInPt2_relaxed.cif,-0.0012816712,-0.3349108265851188,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrInPt2_relaxed.cif,-0.9378253,PrInPt2,6.5,0.8660254037844386
InvDesFlow-AL-DPO,Rb2Mg2BrCl6_relaxed.cif,0.99778426,-0.6253762614307936,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Mg2BrCl6_relaxed.cif,-2.0857308,Rb2Mg2BrCl6,3.3636363636363638,2.0123585110162416
InvDesFlow-AL-DPO,Pr2Nd2S3Cl_relaxed.cif,-0.00103122,-9.978779313440549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Nd2S3Cl_relaxed.cif,-2.2476559,Pr2Nd2S3Cl,6.0,0.0
InvDesFlow-AL-DPO,NdYSn_relaxed.cif,-2.2713095e-05,-7.713858841692526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdYSn_relaxed.cif,-0.6924,NdYSn,6.666666666666667,2.0548046676563256
InvDesFlow-AL-DPO,PrErPSe_relaxed.cif,-0.00012299791,-0.0527880873333591,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrErPSe_relaxed.cif,-1.8937227,PrErPSe,6.0,0.0
InvDesFlow-AL-DPO,Rb3Tl4F12_relaxed.cif,1.0005327,-0.8612811336145767,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Tl4F12_relaxed.cif,-2.4421456,Rb3Tl4F12,2.736842105263158,1.9958405500903724
InvDesFlow-AL-DPO,Pr2YCuSe5_relaxed.cif,1.0013958,-0.0249374010431629,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2YCuSe5_relaxed.cif,-1.762109,Pr2YCuSe5,4.111111111111111,2.4241582476968255
InvDesFlow-AL-DPO,RbBa2AgPd2F12_relaxed.cif,0.21132764,-3.668671751561293,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbBa2AgPd2F12_relaxed.cif,-2.6486766,RbBa2AgPd2F12,2.388888888888889,2.1638157882389386
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InvDesFlow-AL-DPO,RbAsBr3_relaxed.cif,0.99838424,-0.1069331054927522,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbAsBr3_relaxed.cif,-1.2711687,RbAsBr3,2.8,2.227105745132009
InvDesFlow-AL-DPO,PrTmZnPd2_relaxed.cif,-0.00020071492,-0.3906216572673448,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrTmZnPd2_relaxed.cif,-0.7902281,PrTmZnPd2,7.2,2.0396078054371136
InvDesFlow-AL-DPO,Rb2(HN2)3_relaxed.cif,0.99925184,-1.0552186804517456,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2(HN2)3_relaxed.cif,-0.47022504,Rb2(HN2)3,2.1818181818181817,2.328408813611945
InvDesFlow-AL-DPO,Pr2CuBPt6_relaxed.cif,-0.0013550594,-0.0200838445163961,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2CuBPt6_relaxed.cif,-0.8125844,Pr2CuBPt6,4.2,4.354308211415448
InvDesFlow-AL-DPO,Rb2SrGdF6_relaxed.cif,0.99952483,-1.433662233945604,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SrGdF6_relaxed.cif,-3.745374,Rb2SrGdF6,3.6,1.9595917942265426
InvDesFlow-AL-DPO,Rb3Ag3Sn5_relaxed.cif,0.0013203807,-0.4689559147129916,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Ag3Sn5_relaxed.cif,-0.16596894,Rb3Ag3Sn5,6.363636363636363,4.006193552096492
InvDesFlow-AL-DPO,RbB3Cl10_relaxed.cif,0.99890137,-0.4099421222925332,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbB3Cl10_relaxed.cif,-1.6298932,RbB3Cl10,1.7857142857142858,1.3190132366156708
InvDesFlow-AL-DPO,Rb2NaVBr6_relaxed.cif,-0.00039307773,-0.7409934792947047,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2NaVBr6_relaxed.cif,-1.6914934,Rb2NaVBr6,4.2,4.354308211415448
InvDesFlow-AL-DPO,PrCuGe_relaxed.cif,9.968132e-05,-1.1053874288610565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrCuGe_relaxed.cif,-0.63962966,PrCuGe,6.0,4.242640687119285
InvDesFlow-AL-DPO,Rb(AlIn2)2_relaxed.cif,-0.0014045462,-9.640945719264873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb(AlIn2)2_relaxed.cif,-0.098686,Rb(AlIn2)2,6.0,4.375255094603872
InvDesFlow-AL-DPO,NdZrScPt2_relaxed.cif,-0.0004163161,-0.1572044865327177,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NdZrScPt2_relaxed.cif,-0.9776914,NdZrScPt2,6.8,4.621688003316537
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InvDesFlow-AL-DPO,Rb6Al2TeS7_relaxed.cif,0.9995532,-0.1109720931404276,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb6Al2TeS7_relaxed.cif,-1.3909897,Rb6Al2TeS7,2.875,1.5360257159305635
InvDesFlow-AL-DPO,PrN4_relaxed.cif,1.001339,-1.6776779810649922,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrN4_relaxed.cif,-0.6129174,PrN4,1.5,0.6708203932499369
InvDesFlow-AL-DPO,Rb2LiVCl6_relaxed.cif,0.00054359436,-1.5154060836904585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2LiVCl6_relaxed.cif,-2.0919232,Rb2LiVCl6,4.8,3.919183588453085
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InvDesFlow-AL-DPO,Rb2SnBr4_relaxed.cif,0.9989189,-0.3289757106746548,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2SnBr4_relaxed.cif,-1.6591389,Rb2SnBr4,2.2857142857142856,1.4846149779161804
InvDesFlow-AL-DPO,PrDyMg2_relaxed.cif,-8.948892e-05,-5.598132587454863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrDyMg2_relaxed.cif,-0.09416506,PrDyMg2,8.0,0.0
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InvDesFlow-AL-DPO,Rb3Dy2ErS6_relaxed.cif,0.9982804,-1.0087271053846101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Dy2ErS6_relaxed.cif,-2.1588082,Rb3Dy2ErS6,4.5,1.5
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InvDesFlow-AL-DPO,Rb2TlCd3Sn4_relaxed.cif,0.0015602261,-5.2468964769253723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2TlCd3Sn4_relaxed.cif,-0.19643308,Rb2TlCd3Sn4,6.4,4.066939881532551
InvDesFlow-AL-DPO,NiMoPtW_relaxed.cif,-2.957508e-05,-0.0071207814635259,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/NiMoPtW_relaxed.cif,-0.20970166,NiMoPtW,12.0,0.0
InvDesFlow-AL-DPO,Rb7NaSe4_relaxed.cif,0.9996724,-0.0336954076609809,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb7NaSe4_relaxed.cif,-1.1273981,Rb7NaSe4,3.4166666666666665,1.6562172428626492
InvDesFlow-AL-DPO,PrSbAsRh2_relaxed.cif,-0.0008372739,-6.643104110904428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSbAsRh2_relaxed.cif,-0.8817477,PrSbAsRh2,5.6,2.727636339397171
InvDesFlow-AL-DPO,RbHgWO5_relaxed.cif,0.9967787,-0.1994073223130281,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbHgWO5_relaxed.cif,-1.6981618,RbHgWO5,2.375,1.4947825928876748
InvDesFlow-AL-DPO,Rb2Tm2RhO6_relaxed.cif,1.0015104,-1.1570668807797086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2Tm2RhO6_relaxed.cif,-2.65356,Rb2Tm2RhO6,4.363636363636363,1.4937887931959075
InvDesFlow-AL-DPO,Pr6NiS2I3_relaxed.cif,-0.0008665174,-1.235827444787662e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr6NiS2I3_relaxed.cif,-1.4625235,Pr6NiS2I3,4.5,1.5
InvDesFlow-AL-DPO,RbH6S2O11_relaxed.cif,1.000017,-0.7082064240437707,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/RbH6S2O11_relaxed.cif,-1.5337577,RbH6S2O11,1.65,1.1079259903080168
InvDesFlow-AL-DPO,P4H3O13_relaxed.cif,0.99799645,-0.3416645929232626,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/P4H3O13_relaxed.cif,-2.049035,P4H3O13,1.75,0.9937303457175896
InvDesFlow-AL-DPO,Rb2CdHg6_relaxed.cif,-0.0009992793,-7.48951976366109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb2CdHg6_relaxed.cif,-0.21077469,Rb2CdHg6,6.666666666666667,2.8674417556808756
InvDesFlow-AL-DPO,Rb3Na2Pb2F11_relaxed.cif,1.0017768,-0.4133277987740906,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3Na2Pb2F11_relaxed.cif,-2.7887516,Rb3Na2Pb2F11,3.2222222222222223,1.90191586318041
InvDesFlow-AL-DPO,Rb3TlPt2_relaxed.cif,-0.0007667281,-0.0636712155357207,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Rb3TlPt2_relaxed.cif,-0.18085651,Rb3TlPt2,2.5,0.7637626158259734
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InvDesFlow-AL-DPO,Pr2Ni2Ag_relaxed.cif,-0.0014860705,-8.783785934521967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Ni2Ag_relaxed.cif,-0.2995268,Pr2Ni2Ag,3.2,1.8330302779823362
InvDesFlow-AL-DPO,Pr2Sm2YTm_relaxed.cif,-0.0010193475,-0.0682748204037128,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr2Sm2YTm_relaxed.cif,0.028132737,Pr2Sm2YTm,8.0,4.242640687119285
InvDesFlow-AL-DPO,Pr4Cd_relaxed.cif,-0.00076824427,-0.1996636778962538,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/Pr4Cd_relaxed.cif,-0.09444035,Pr4Cd,4.8,1.3266499161421599
InvDesFlow-AL-DPO,PrSi2RuRh_relaxed.cif,-0.00043952465,-1.5401124623553777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/InvDesFlow-AL/DPO/relaxed/gpu2_part2/PrSi2RuRh_relaxed.cif,-0.9606838,PrSi2RuRh,6.4,4.800000000000001
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MatterGen-base,formula_Fe2RuPt_gen_8931_relaxed.cif,-3.2253563e-05,-1.3338112637175592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Fe2RuPt_gen_8931_relaxed.cif,-0.10054937,Fe2RuPt_gen_8931,12.0,0.0
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MatterGen-base,formula_Hg3(BiI)4_gen_8438_relaxed.cif,-0.00021876767,-0.3041397486357308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Hg3(BiI)4_gen_8438_relaxed.cif,-0.49510047,Hg3(BiI)4_gen_8438,2.090909090909091,0.899954085146515
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MatterGen-base,formula_ErZnRu_gen_121_relaxed.cif,0.0002943352,-1.0803463102998073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_ErZnRu_gen_121_relaxed.cif,-0.37420726,ErZnRu_gen_121,6.0,2.8284271247461903
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MatterGen-base,formula_HoTaRh2_gen_9908_relaxed.cif,-0.0015170053,-0.5431070977657115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_HoTaRh2_gen_9908_relaxed.cif,-0.7219522,HoTaRh2_gen_9908,7.5,2.8722813232690143
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MatterGen-base,formula_In3Ga(SnPb2)2_gen_11607_relaxed.cif,-0.00044880062,-5.091191439434009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_In3Ga(SnPb2)2_gen_11607_relaxed.cif,-0.031139538,In3Ga(SnPb2)2_gen_11607,5.6,3.8262252939417984
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MatterGen-base,formula_ErIr3_gen_2461_relaxed.cif,0.00032634288,-1.0778898526282914,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_ErIr3_gen_2461_relaxed.cif,-0.6343184,ErIr3_gen_2461,7.5,2.0615528128088303
MatterGen-base,formula_HfIn2(CuSe2)2_gen_419_relaxed.cif,1.0012273,-1.0006351819527377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_HfIn2(CuSe2)2_gen_419_relaxed.cif,-0.555282,HfIn2(CuSe2)2_gen_419,3.3333333333333335,1.49071198499986
MatterGen-base,formula_FeCo2Si_gen_10768_relaxed.cif,0.0002655089,-0.9555451277860104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_FeCo2Si_gen_10768_relaxed.cif,-0.32908738,FeCo2Si_gen_10768,8.0,0.0
MatterGen-base,formula_GaFeCoNi_gen_10648_relaxed.cif,-0.00019109249,-0.4873924793976271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_GaFeCoNi_gen_10648_relaxed.cif,-0.11635499,GaFeCoNi_gen_10648,8.0,0.0
MatterGen-base,formula_In2SbI_gen_332_relaxed.cif,-0.0013060905,-0.0846493416445828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_In2SbI_gen_332_relaxed.cif,-0.37692863,In2SbI_gen_332,4.25,2.0463381929681126
MatterGen-base,formula_Ho3In_gen_1039_relaxed.cif,5.5972487e-05,-6.202253863730787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Ho3In_gen_1039_relaxed.cif,-0.26120985,Ho3In_gen_1039,12.0,0.0
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MatterGen-base,formula_InCuAu2_gen_7258_relaxed.cif,0.00031835213,-0.5807537711564219,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_InCuAu2_gen_7258_relaxed.cif,-0.066343255,InCuAu2_gen_7258,9.5,1.5
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MatterGen-base,formula_Ho2MgRu_gen_2782_relaxed.cif,-0.0011548698,-3.3965652155628225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Ho2MgRu_gen_2782_relaxed.cif,-0.31017482,Ho2MgRu_gen_2782,7.0,3.3166247903554
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MatterGen-base,formula_Ga11Si3Pd4_gen_5424_relaxed.cif,3.6656857e-05,-3.3032088931591124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Ga11Si3Pd4_gen_5424_relaxed.cif,-0.3295254,Ga11Si3Pd4_gen_5424,5.888888888888889,1.4098419489388356
MatterGen-base,formula_Gd(MoN3)2_gen_503_relaxed.cif,-6.0018152e-05,-4.154880874554319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Gd(MoN3)2_gen_503_relaxed.cif,-0.72182095,Gd(MoN3)2_gen_503,2.0,1.1547005383792515
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MatterGen-base,formula_GdPbO_gen_8691_relaxed.cif,0.0005992763,-1.246625535757518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_GdPbO_gen_8691_relaxed.cif,-2.429723,GdPbO_gen_8691,4.0,0.0
MatterGen-base,formula_HoZrIn2_gen_1914_relaxed.cif,-0.00027329102,-1.8720073928674663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_HoZrIn2_gen_1914_relaxed.cif,-0.38493198,HoZrIn2_gen_1914,9.5,0.5
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MatterGen-base,formula_GdB2Os3_gen_3657_relaxed.cif,-0.00061396137,-6.215065049152946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_GdB2Os3_gen_3657_relaxed.cif,-0.39038342,GdB2Os3_gen_3657,7.333333333333333,5.734883511361751
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MatterGen-base,formula_HfIn_gen_1723_relaxed.cif,-0.00033492595,-6.361903644797036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_HfIn_gen_1723_relaxed.cif,-0.15975392,HfIn_gen_1723,12.0,0.0
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MatterGen-base,formula_GaSn5PbCl13_gen_630_relaxed.cif,1.0013889,-0.2156014476775509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_GaSn5PbCl13_gen_630_relaxed.cif,-1.3697258,GaSn5PbCl13_gen_630,1.9,1.0440306508910548
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MatterGen-base,formula_EuInTe2_gen_5632_relaxed.cif,0.0003080368,-0.5297184626583207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_EuInTe2_gen_5632_relaxed.cif,-1.2078283,EuInTe2_gen_5632,6.0,0.0
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MatterGen-base,formula_Er9Sc7Cd2_gen_3505_relaxed.cif,-0.0014083087,-1.8527118613381444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Er9Sc7Cd2_gen_3505_relaxed.cif,-0.037915483,Er9Sc7Cd2_gen_3505,10.0,1.8856180831641267
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MatterGen-base,formula_HoScZn2_gen_94_relaxed.cif,-0.0016697347,-0.3561211904536938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_HoScZn2_gen_94_relaxed.cif,-0.36930418,HoScZn2_gen_94,8.0,0.0
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MatterGen-base,formula_HfCo3H_gen_8557_relaxed.cif,-0.0023899637,-2.908664340492742e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_HfCo3H_gen_8557_relaxed.cif,-0.27765405,HfCo3H_gen_8557,4.8,3.919183588453085
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MatterGen-base,formula_Er8Te3PS3_gen_6286_relaxed.cif,0.99747634,-1.2169998486696253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Er8Te3PS3_gen_6286_relaxed.cif,-1.7818701,Er8Te3PS3_gen_6286,4.4,1.4966629547095767
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MatterGen-base,formula_Hf4Be4(Fe3Mo)3_gen_8777_relaxed.cif,-0.00020509958,-2.333291229853042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Hf4Be4(Fe3Mo)3_gen_8777_relaxed.cif,-0.23545401,Hf4Be4(Fe3Mo)3_gen_8777,5.2,2.85657137141714
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MatterGen-base,formula_EuMnCrP_gen_1668_relaxed.cif,-0.0012537651,-4.427848830974088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_EuMnCrP_gen_1668_relaxed.cif,-0.6002204,EuMnCrP_gen_1668,5.75,0.4330127018922193
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MatterGen-base,formula_Gd2Ge4Pd5_gen_11139_relaxed.cif,0.00030863285,-0.040373279118237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Gd2Ge4Pd5_gen_11139_relaxed.cif,-0.81087506,Gd2Ge4Pd5_gen_11139,6.181818181818182,3.7614837937413093
MatterGen-base,formula_GeOsRhW_gen_5515_relaxed.cif,-0.00052912906,-3.022090283328946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_GeOsRhW_gen_5515_relaxed.cif,-0.15708914,GeOsRhW_gen_5515,12.0,0.0
MatterGen-base,formula_EuAgPtPb_gen_2786_relaxed.cif,-0.0006707534,-1.022503014727382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_EuAgPtPb_gen_2786_relaxed.cif,-0.4659885,EuAgPtPb_gen_2786,8.0,0.0
MatterGen-base,formula_Er5Os2_gen_4178_relaxed.cif,0.00019086152,-5.8658721058418774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Er5Os2_gen_4178_relaxed.cif,-0.27205342,Er5Os2_gen_4178,4.0,2.0
MatterGen-base,formula_FePt2_gen_10963_relaxed.cif,-0.0009384565,-1.383458626063287e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_FePt2_gen_10963_relaxed.cif,-0.19471912,FePt2_gen_10963,12.0,0.0
MatterGen-base,formula_ErTmSc(TlSe2)3_gen_2276_relaxed.cif,1.0007598,-0.0149395107755172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_ErTmSc(TlSe2)3_gen_2276_relaxed.cif,-1.3449804,ErTmSc(TlSe2)3_gen_2276,4.5,1.5
MatterGen-base,formula_Hf2SnH2_gen_9620_relaxed.cif,0.00023537129,-7.65749370434346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Hf2SnH2_gen_9620_relaxed.cif,-0.58024913,Hf2SnH2_gen_9620,6.8,5.6
MatterGen-base,formula_Er3Pd7_gen_7397_relaxed.cif,-4.6528876e-05,-3.220875583436572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Er3Pd7_gen_7397_relaxed.cif,-0.956228,Er3Pd7_gen_7397,9.9,1.1357816691600546
MatterGen-base,formula_Ga5CoMo_gen_8876_relaxed.cif,3.8791448e-05,-4.232905127793351,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Ga5CoMo_gen_8876_relaxed.cif,-0.19539782,Ga5CoMo_gen_8876,6.285714285714286,3.989782869648269
MatterGen-base,formula_ErAsPd_gen_1337_relaxed.cif,0.00033744425,3.3271301642524135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_ErAsPd_gen_1337_relaxed.cif,-1.0399029,ErAsPd_gen_1337,5.333333333333333,1.8856180831641267
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MatterGen-base,formula_Fe2SnSe3_gen_1399_relaxed.cif,2.4516135e-05,-0.7210157844388371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Fe2SnSe3_gen_1399_relaxed.cif,-0.059339345,Fe2SnSe3_gen_1399,3.5,0.8660254037844386
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MatterGen-base,formula_InCu(Ag2S3)2_gen_6335_relaxed.cif,0.0035899132,-0.8883548751862705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_InCu(Ag2S3)2_gen_6335_relaxed.cif,-0.47016844,InCu(Ag2S3)2_gen_6335,4.333333333333333,0.8498365855987975
MatterGen-base,formula_IBrO5_gen_2553_relaxed.cif,0.9989519,-0.4775217555264431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_IBrO5_gen_2553_relaxed.cif,-0.43334857,IBrO5_gen_2553,1.4285714285714286,1.049781318335648
MatterGen-base,formula_Er3TmCo2_gen_10180_relaxed.cif,-0.0020514652,-9.10897401523184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Er3TmCo2_gen_10180_relaxed.cif,-0.22320187,Er3TmCo2_gen_10180,4.75,1.7380544678845176
MatterGen-base,formula_InAu5_gen_10992_relaxed.cif,0.00052896515,-0.0857148078874362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_InAu5_gen_10992_relaxed.cif,-0.09113783,InAu5_gen_10992,12.0,0.0
MatterGen-base,formula_ErCdAgPd_gen_2126_relaxed.cif,-0.00046972185,-5.941850851542885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_ErCdAgPd_gen_2126_relaxed.cif,-0.5253448,ErCdAgPd_gen_2126,8.0,0.0
MatterGen-base,formula_Ho(BeAu)2_gen_5602_relaxed.cif,-0.00056146085,-2.2675345294882905,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_Ho(BeAu)2_gen_5602_relaxed.cif,-0.46250692,Ho(BeAu)2_gen_5602,5.4,3.7202150475476548
MatterGen-base,formula_HfMn2Ga3_gen_1596_relaxed.cif,-0.0017802939,-0.0992187194469487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part0/formula_HfMn2Ga3_gen_1596_relaxed.cif,-0.23628063,HfMn2Ga3_gen_1596,5.833333333333333,1.2133516482134197
MatterGen-base,formula_Ba2MgCd3Ga4_gen_118_relaxed.cif,-0.0013460517,-0.5492222563352169,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2MgCd3Ga4_gen_118_relaxed.cif,-0.36353832,Ba2MgCd3Ga4_gen_118,6.8,4.621688003316537
MatterGen-base,formula_Ag9Au7_gen_4751_relaxed.cif,-0.0001852028,-7.308349705416991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag9Au7_gen_4751_relaxed.cif,-0.030701905,Ag9Au7_gen_4751,12.0,0.0
MatterGen-base,formula_BrCl_gen_10239_relaxed.cif,0.9993926,-0.5093004325768131,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BrCl_gen_10239_relaxed.cif,-0.50622416,BrCl_gen_10239,2.0,0.0
MatterGen-base,formula_Ba2SrCu_gen_5926_relaxed.cif,-0.0017787144,-0.4875293355811706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SrCu_gen_5926_relaxed.cif,-0.027100012,Ba2SrCu_gen_5926,4.5,3.278719262151
MatterGen-base,formula_BAsPbO5_gen_1023_relaxed.cif,0.99919724,-0.7546486804422855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BAsPbO5_gen_1023_relaxed.cif,-2.0784767,BAsPbO5_gen_1023,1.875,1.2686114456365274
MatterGen-base,formula_BaYO_gen_3319_relaxed.cif,-0.00083919987,-1.3048052600957314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaYO_gen_3319_relaxed.cif,-1.9496039,BaYO_gen_3319,5.0,0.0
MatterGen-base,formula_Ba3In6Ge5_gen_11396_relaxed.cif,0.0005539693,-0.0214584082123774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3In6Ge5_gen_11396_relaxed.cif,-0.3232162,Ba3In6Ge5_gen_11396,3.2857142857142856,2.152359881902766
MatterGen-base,formula_Ba3Au_gen_9241_relaxed.cif,-0.0005678609,-0.0173943414036529,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Au_gen_9241_relaxed.cif,-0.42935327,Ba3Au_gen_9241,3.5,2.29128784747792
MatterGen-base,formula_Ba2Sr2Rh_gen_203_relaxed.cif,-0.0012908429,-4.734375338105268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sr2Rh_gen_203_relaxed.cif,-0.25012287,Ba2Sr2Rh_gen_203,4.8,3.919183588453085
MatterGen-base,formula_Br5Cl3_gen_6712_relaxed.cif,0.998484,-0.4810773907617688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Br5Cl3_gen_6712_relaxed.cif,-0.5287659,Br5Cl3_gen_6712,2.0,0.0
MatterGen-base,formula_Ba(Hg3Au2)2_gen_4576_relaxed.cif,-6.878376e-05,-0.0655347455048384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(Hg3Au2)2_gen_4576_relaxed.cif,-0.20258805,Ba(Hg3Au2)2_gen_4576,4.2727272727272725,1.5427784316797402
MatterGen-base,formula_BaTmPdSe3_gen_4995_relaxed.cif,0.99916077,-6.387798311739845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTmPdSe3_gen_4995_relaxed.cif,-1.8050046,BaTmPdSe3_gen_4995,3.3333333333333335,2.1343747458109497
MatterGen-base,formula_AlGaCu2Ni_gen_844_relaxed.cif,-0.0005651489,-6.291558817907451e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlGaCu2Ni_gen_844_relaxed.cif,-0.27016535,AlGaCu2Ni_gen_844,7.8,0.7483314773547882
MatterGen-base,formula_BaSr5_gen_7925_relaxed.cif,-0.001753822,-4.846991922756737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr5_gen_7925_relaxed.cif,-0.03956811,BaSr5_gen_7925,12.0,0.0
MatterGen-base,formula_Al(HCl2)3_gen_4971_relaxed.cif,1.000038,-0.4151297017613486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al(HCl2)3_gen_4971_relaxed.cif,-1.2168634,Al(HCl2)3_gen_4971,1.3,0.6403124237432849
MatterGen-base,formula_Ba2Er5Si3O_gen_4713_relaxed.cif,-0.0014843866,-0.8595635220745623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Er5Si3O_gen_4713_relaxed.cif,-1.0295978,Ba2Er5Si3O_gen_4713,4.2727272727272725,1.9582417480489103
MatterGen-base,formula_Al3ZnAu6_gen_2599_relaxed.cif,0.0007578507,-9.346107369811197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3ZnAu6_gen_2599_relaxed.cif,-0.31102508,Al3ZnAu6_gen_2599,4.8,1.1661903789690602
MatterGen-base,formula_Al3Ga(S3Br)2_gen_7049_relaxed.cif,0.9984592,-0.1868595651427128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3Ga(S3Br)2_gen_7049_relaxed.cif,-1.222744,Al3Ga(S3Br)2_gen_7049,2.6666666666666665,1.1785113019775793
MatterGen-base,formula_Ba2Cu2H2NCl10_gen_5233_relaxed.cif,1.0004007,-0.025097890951326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Cu2H2NCl10_gen_5233_relaxed.cif,-1.5627548,Ba2Cu2H2NCl10_gen_5233,2.2941176470588234,1.807328411263202
MatterGen-base,formula_Ba2DyTlS5_gen_727_relaxed.cif,1.0009471,-0.1523149964005402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2DyTlS5_gen_727_relaxed.cif,-1.9086932,Ba2DyTlS5_gen_727,3.5555555555555554,2.408831487630978
MatterGen-base,formula_Be2Nb3Zn4Ru11_gen_8674_relaxed.cif,-0.0003594458,-0.0205193363298944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2Nb3Zn4Ru11_gen_8674_relaxed.cif,-0.18892051,Be2Nb3Zn4Ru11_gen_8674,7.15,3.4680686267719674
MatterGen-base,formula_AlHgAsI6_gen_4345_relaxed.cif,0.99833107,-0.0985617149770915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlHgAsI6_gen_4345_relaxed.cif,-0.5786868,AlHgAsI6_gen_4345,2.111111111111111,1.9116278371205837
MatterGen-base,formula_Ba2Na2Hg_gen_10085_relaxed.cif,-0.00022571161,-1.6820119871792365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Na2Hg_gen_10085_relaxed.cif,-0.19483323,Ba2Na2Hg_gen_10085,5.2,1.469693845669907
MatterGen-base,formula_Ba3TaO6_gen_5443_relaxed.cif,0.99894965,-1.1740066239324174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3TaO6_gen_5443_relaxed.cif,-3.1933637,Ba3TaO6_gen_5443,2.8,2.227105745132009
MatterGen-base,formula_Al(HgI)4_gen_1926_relaxed.cif,1.000507,-0.0230312128980822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al(HgI)4_gen_1926_relaxed.cif,-0.59387434,Al(HgI)4_gen_1926,2.2222222222222223,1.1331154474650633
MatterGen-base,formula_Al2CuAu_gen_1223_relaxed.cif,0.0007883236,-0.0811323961225397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2CuAu_gen_1223_relaxed.cif,-0.29526556,Al2CuAu_gen_1223,12.0,0.0
MatterGen-base,formula_AlIn2AgSe4_gen_1633_relaxed.cif,0.9998982,-0.6321638978820332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlIn2AgSe4_gen_1633_relaxed.cif,-0.74790573,AlIn2AgSe4_gen_1633,2.5,1.5
MatterGen-base,formula_BaTlAgCl4_gen_11516_relaxed.cif,1.001597,-0.2848856847795031,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTlAgCl4_gen_11516_relaxed.cif,-1.8277174,BaTlAgCl4_gen_11516,3.2142857142857144,2.365785023097027
MatterGen-base,formula_Ca2CdSn_gen_3867_relaxed.cif,-0.0003741011,-0.9307868844242154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2CdSn_gen_3867_relaxed.cif,-0.5691278,Ca2CdSn_gen_3867,8.0,0.0
MatterGen-base,formula_Ba4Cd3In2Ge7_gen_4250_relaxed.cif,0.00023111328,-0.0241379611704079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4Cd3In2Ge7_gen_4250_relaxed.cif,-0.37953937,Ba4Cd3In2Ge7_gen_4250,5.4375,2.8932842497756766
MatterGen-base,formula_Ba2Al2F11_gen_1563_relaxed.cif,1.0024787,-0.4401982311264308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Al2F11_gen_1563_relaxed.cif,-3.9329994,Ba2Al2F11_gen_1563,2.6666666666666665,2.748737083745107
MatterGen-base,formula_BaLuIr2_gen_7425_relaxed.cif,-0.0006112568,-0.9310149348157158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLuIr2_gen_7425_relaxed.cif,-0.52002984,BaLuIr2_gen_7425,7.5,2.8722813232690143
MatterGen-base,formula_Ba6Pt2AuN_gen_11914_relaxed.cif,0.000768967,-9.195472188662628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6Pt2AuN_gen_11914_relaxed.cif,-0.68490005,Ba6Pt2AuN_gen_11914,2.75,2.0706279240848655
MatterGen-base,formula_Al5Ag6_gen_7113_relaxed.cif,0.0012375154,-0.0096549730782314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al5Ag6_gen_7113_relaxed.cif,-0.057534367,Al5Ag6_gen_7113,8.636363636363637,1.610913195151759
MatterGen-base,formula_BaSrCd_gen_10930_relaxed.cif,-0.00096833333,-6.823438617674225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrCd_gen_10930_relaxed.cif,-0.23129563,BaSrCd_gen_10930,6.666666666666667,2.0548046676563256
MatterGen-base,formula_Ba2TbReO6_gen_9351_relaxed.cif,-0.0022525415,-2.7192404150451205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2TbReO6_gen_9351_relaxed.cif,-3.0531874,Ba2TbReO6_gen_9351,4.2,4.354308211415448
MatterGen-base,formula_AlCrGa6_gen_8083_relaxed.cif,-0.00090125576,-0.965504956456515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlCrGa6_gen_8083_relaxed.cif,0.01382798,AlCrGa6_gen_8083,8.625,1.653594569415369
MatterGen-base,formula_Ba2GaPdO6_gen_10108_relaxed.cif,0.0026797615,-4.520520422292052e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2GaPdO6_gen_10108_relaxed.cif,-2.072719,Ba2GaPdO6_gen_10108,4.8,3.919183588453085
MatterGen-base,formula_Ba2Li7Mg4_gen_5989_relaxed.cif,0.036324635,-0.4093711061155626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Li7Mg4_gen_5989_relaxed.cif,-0.010468796,Ba2Li7Mg4_gen_5989,6.769230769230769,2.8053203890477643
MatterGen-base,formula_BaCO3_gen_7132_relaxed.cif,0.9994005,-0.092426198437826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCO3_gen_7132_relaxed.cif,-2.6727314,BaCO3_gen_7132,3.0,3.0983866769659336
MatterGen-base,formula_Bi_gen_5338_relaxed.cif,0.0022129938,-1.3803543079236504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi_gen_5338_relaxed.cif,0.016299337,Bi_gen_5338,4.0,0.0
MatterGen-base,formula_Ba2V2Se11_gen_8887_relaxed.cif,0.9986392,-0.2651412484056814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2V2Se11_gen_8887_relaxed.cif,-1.0870099,Ba2V2Se11_gen_8887,2.7333333333333334,2.5157283018817607
MatterGen-base,formula_AsCl4_gen_9744_relaxed.cif,1.0019425,-0.5112444475823746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsCl4_gen_9744_relaxed.cif,-1.0321021,AsCl4_gen_9744,1.4,0.8
MatterGen-base,formula_Bi2F9_gen_10823_relaxed.cif,1.0038316,-3.643238895112532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi2F9_gen_10823_relaxed.cif,-2.4132142,Bi2F9_gen_10823,2.090909090909091,1.6211413181933645
MatterGen-base,formula_Ba2Na4O5_gen_6106_relaxed.cif,1.0002154,-0.0538933018906026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Na4O5_gen_6106_relaxed.cif,-1.9383097,Ba2Na4O5_gen_6106,3.090909090909091,1.311109554714178
MatterGen-base,formula_BaPb3Br8_gen_5675_relaxed.cif,0.99900496,-6.946810131210474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPb3Br8_gen_5675_relaxed.cif,-1.3559613,BaPb3Br8_gen_5675,4.0,1.4142135623730951
MatterGen-base,formula_BiPt_gen_4531_relaxed.cif,-0.00096058473,-0.0660130882131649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiPt_gen_4531_relaxed.cif,-0.27389237,BiPt_gen_4531,7.0,1.0
MatterGen-base,formula_Ba2Tl6Ga_gen_1783_relaxed.cif,-0.0010505132,-0.01074096961896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Tl6Ga_gen_1783_relaxed.cif,-0.30013043,Ba2Tl6Ga_gen_1783,6.0,5.395471352079548
MatterGen-base,formula_Ba11Sr3(TlHg)3_gen_8546_relaxed.cif,-0.0016271621,-4.56665500915734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba11Sr3(TlHg)3_gen_8546_relaxed.cif,-0.30867395,Ba11Sr3(TlHg)3_gen_8546,4.0,2.0976176963403033
MatterGen-base,formula_BaCd3Ge2_gen_11174_relaxed.cif,-7.052347e-05,-8.199670839751546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCd3Ge2_gen_11174_relaxed.cif,-0.26745614,BaCd3Ge2_gen_11174,5.166666666666667,3.624760528488591
MatterGen-base,formula_BaSrLi_gen_10810_relaxed.cif,-0.0027285442,-0.4141851087172744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrLi_gen_10810_relaxed.cif,-0.022656202,BaSrLi_gen_10810,3.0,2.160246899469287
MatterGen-base,formula_Ba2C5O13_gen_9625_relaxed.cif,0.99947476,-0.3256352345404862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2C5O13_gen_9625_relaxed.cif,-2.121319,Ba2C5O13_gen_9625,2.0,1.816590212458495
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MatterGen-base,formula_AlN_gen_713_relaxed.cif,1.0003501,-2.463959048858599e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlN_gen_713_relaxed.cif,-1.3742954,AlN_gen_713,6.0,0.0
MatterGen-base,formula_Ba2Al3Si2_gen_7806_relaxed.cif,0.0006989762,-1.219262663954992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Al3Si2_gen_7806_relaxed.cif,-0.3097616,Ba2Al3Si2_gen_7806,6.285714285714286,3.1493439550069433
MatterGen-base,formula_Ba2Mg4CdBi3_gen_6921_relaxed.cif,0.000238128,-0.0438990722700939,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Mg4CdBi3_gen_6921_relaxed.cif,-0.49500605,Ba2Mg4CdBi3_gen_6921,6.8,4.621688003316537
MatterGen-base,formula_BaAg2(HgH3)2_gen_8498_relaxed.cif,0.99858856,-4.270098894632865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaAg2(HgH3)2_gen_8498_relaxed.cif,-0.13032125,BaAg2(HgH3)2_gen_8498,2.0,0.9534625892455924
MatterGen-base,formula_Ba2Sr3Ca_gen_6572_relaxed.cif,-0.0022132993,-1.17336622665903e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sr3Ca_gen_6572_relaxed.cif,-0.048211247,Ba2Sr3Ca_gen_6572,8.0,0.0
MatterGen-base,formula_Ba12Pt5O2_gen_2128_relaxed.cif,0.00071170926,-7.473480985764997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba12Pt5O2_gen_2128_relaxed.cif,-1.094839,Ba12Pt5O2_gen_2128,2.789473684210526,1.9352396116684456
MatterGen-base,formula_Ba2Al3InGe4_gen_4699_relaxed.cif,0.0007277094,-6.361552706868907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Al3InGe4_gen_4699_relaxed.cif,-0.3353335,Ba2Al3InGe4_gen_4699,7.0,5.019960159204453
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MatterGen-base,formula_BaLa2Tl3AgPd2Au2I9_gen_573_relaxed.cif,1.0001184,-0.0466343003743442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLa2Tl3AgPd2Au2I9_gen_573_relaxed.cif,-1.100382,BaLa2Tl3AgPd2Au2I9_gen_573,2.9,1.6703293088490065
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MatterGen-base,formula_Ba2CeZnSe5_gen_1504_relaxed.cif,1.0004042,-0.0654146114463767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CeZnSe5_gen_1504_relaxed.cif,-1.8668847,Ba2CeZnSe5_gen_1504,3.2222222222222223,2.199887763691481
MatterGen-base,formula_Ba(GeAu)2_gen_9652_relaxed.cif,0.00059265643,-7.086731128795806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(GeAu)2_gen_9652_relaxed.cif,-0.464645,Ba(GeAu)2_gen_9652,6.8,4.621688003316537
MatterGen-base,formula_AsP_gen_4676_relaxed.cif,0.00044584647,-1.3030069839527458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsP_gen_4676_relaxed.cif,0.02414827,AsP_gen_4676,3.0,0.0
MatterGen-base,formula_Ba2LiZrS4_gen_5682_relaxed.cif,1.0001756,-1.3681680587246472e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiZrS4_gen_5682_relaxed.cif,-2.0576386,Ba2LiZrS4_gen_5682,4.5,1.5
MatterGen-base,formula_BaSb2Pb3_gen_2253_relaxed.cif,-5.285442e-05,-0.7681990792126672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSb2Pb3_gen_2253_relaxed.cif,-0.3699029,BaSb2Pb3_gen_2253,5.0,2.449489742783178
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MatterGen-base,formula_AgRhSeCl6_gen_5036_relaxed.cif,0.9995942,-0.4943281402153353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgRhSeCl6_gen_5036_relaxed.cif,-0.86441875,AgRhSeCl6_gen_5036,2.3333333333333335,1.3333333333333333
MatterGen-base,formula_As2F5_gen_881_relaxed.cif,1.0001501,-1.1950851466064865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As2F5_gen_881_relaxed.cif,-2.2403705,As2F5_gen_881,1.4285714285714286,0.7284313590846835
MatterGen-base,formula_Ba3CdAs5_gen_3806_relaxed.cif,0.9969748,-0.0190282865753526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3CdAs5_gen_3806_relaxed.cif,-0.8069532,Ba3CdAs5_gen_3806,3.5,2.217355782608345
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MatterGen-base,formula_Al2V3Ga5Mo6_gen_1554_relaxed.cif,0.0006262101,-0.0079325518822643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2V3Ga5Mo6_gen_1554_relaxed.cif,-0.2188007,Al2V3Ga5Mo6_gen_1554,9.25,0.82915619758885
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MatterGen-base,formula_Ba3NaPt_gen_1600_relaxed.cif,-0.0031787977,-6.446142297888946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3NaPt_gen_1600_relaxed.cif,-0.36522406,Ba3NaPt_gen_1600,4.8,3.919183588453085
MatterGen-base,formula_BaTmP2O7_gen_4034_relaxed.cif,1.0008183,-0.2255260977128443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTmP2O7_gen_4034_relaxed.cif,-3.3320756,BaTmP2O7_gen_4034,2.3636363636363638,1.7200807207658635
MatterGen-base,formula_Ba_gen_10672_relaxed.cif,-0.0018874928,-6.854119639497349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba_gen_10672_relaxed.cif,-0.3984064,Ba_gen_10672,12.0,0.0
MatterGen-base,formula_BaTb2EuI2_gen_10262_relaxed.cif,-0.00030546635,-0.0466024784746527,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTb2EuI2_gen_10262_relaxed.cif,-0.7324977,BaTb2EuI2_gen_10262,6.0,4.242640687119285
MatterGen-base,formula_Ba3Br_gen_1611_relaxed.cif,-0.0023491122,-3.2518331621303825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Br_gen_1611_relaxed.cif,-0.9859382,Ba3Br_gen_1611,6.0,3.6742346141747673
MatterGen-base,formula_BaP2RuRh_gen_7395_relaxed.cif,-0.0013344884,-0.1134204721107057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaP2RuRh_gen_7395_relaxed.cif,-0.98917234,BaP2RuRh_gen_7395,6.4,4.800000000000001
MatterGen-base,formula_BaCuPSe_gen_10913_relaxed.cif,-0.00049840286,-9.25548937214324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCuPSe_gen_10913_relaxed.cif,-0.78188574,BaCuPSe_gen_10913,5.0,1.7320508075688772
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MatterGen-base,formula_BaLa2HgO_gen_9215_relaxed.cif,-0.0010884255,-0.9623451516359212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLa2HgO_gen_9215_relaxed.cif,-1.5021502,BaLa2HgO_gen_9215,4.4,3.8781438859330635
MatterGen-base,formula_BaPr5TeSe5_gen_7573_relaxed.cif,0.9975071,-2.9521270055519284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPr5TeSe5_gen_7573_relaxed.cif,-1.9902623,BaPr5TeSe5_gen_7573,6.0,0.0
MatterGen-base,formula_Ca2Al3Ag5_gen_4687_relaxed.cif,-3.972277e-05,-9.686290385233789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Al3Ag5_gen_4687_relaxed.cif,-0.26704565,Ca2Al3Ag5_gen_4687,4.3,1.2688577540449522
MatterGen-base,formula_Ba7Br13_gen_4843_relaxed.cif,0.9998342,-0.0762082300800246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba7Br13_gen_4843_relaxed.cif,-2.1987207,Ba7Br13_gen_4843,5.2,1.6613247725836147
MatterGen-base,formula_As4Ru2O11_gen_1099_relaxed.cif,-0.0021045208,-0.2293141065681567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As4Ru2O11_gen_1099_relaxed.cif,-1.5413111,As4Ru2O11_gen_1099,2.176470588235294,1.338800785498946
MatterGen-base,formula_Ca2Ag2SnCl10_gen_952_relaxed.cif,1.0019051,-0.1042681300568715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Ag2SnCl10_gen_952_relaxed.cif,-1.7475394,Ca2Ag2SnCl10_gen_952,2.8,1.7204650534085255
MatterGen-base,formula_Ca(AlPt)2_gen_7270_relaxed.cif,-0.0003692694,-1.368974102710188e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca(AlPt)2_gen_7270_relaxed.cif,-1.0144309,Ca(AlPt)2_gen_7270,6.8,4.621688003316537
MatterGen-base,formula_Bi2PdSe_gen_11569_relaxed.cif,0.00015460327,-0.1698005651669413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi2PdSe_gen_11569_relaxed.cif,-0.44192663,Bi2PdSe_gen_11569,4.6875,1.4882351124738322
MatterGen-base,formula_Ba8TlHgPt2_gen_3193_relaxed.cif,-0.0007051155,-0.1046102920296003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8TlHgPt2_gen_3193_relaxed.cif,-0.5065625,Ba8TlHgPt2_gen_3193,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Al3Pd5_gen_477_relaxed.cif,0.0010662191,-5.51645085203902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3Pd5_gen_477_relaxed.cif,-0.82669413,Al3Pd5_gen_477,9.0,3.1622776601683795
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MatterGen-base,formula_Al3Os_gen_8493_relaxed.cif,-0.0002533719,-1.455938589878206e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3Os_gen_8493_relaxed.cif,-0.43437627,Al3Os_gen_8493,8.5,2.29128784747792
MatterGen-base,formula_BaZnH4_gen_9981_relaxed.cif,1.00058,-8.260022470243362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZnH4_gen_9981_relaxed.cif,-0.41336372,BaZnH4_gen_9981,3.3333333333333335,3.4960294939005054
MatterGen-base,formula_BaSr2Ag_gen_7812_relaxed.cif,-0.0017742291,-7.522301253313899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr2Ag_gen_7812_relaxed.cif,-0.15678683,BaSr2Ag_gen_7812,7.5,2.8722813232690143
MatterGen-base,formula_Ba2CaTbSe4_gen_10353_relaxed.cif,0.99952316,-1.057161137491619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CaTbSe4_gen_10353_relaxed.cif,-2.1391678,Ba2CaTbSe4_gen_10353,4.5,1.5
MatterGen-base,formula_Ca(NiSn)2_gen_3893_relaxed.cif,0.0001988411,-0.928268268482862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca(NiSn)2_gen_3893_relaxed.cif,-0.4125119,Ca(NiSn)2_gen_3893,6.8,4.621688003316537
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MatterGen-base,formula_BaLi2Cu_gen_4533_relaxed.cif,-0.0020273253,-1.437119476742282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLi2Cu_gen_4533_relaxed.cif,-0.026279986,BaLi2Cu_gen_4533,6.5,0.8660254037844386
MatterGen-base,formula_BaLaI6_gen_5115_relaxed.cif,0.9996989,-1.004586503933551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLaI6_gen_5115_relaxed.cif,-1.5724938,BaLaI6_gen_5115,2.25,2.165063509461097
MatterGen-base,formula_BaLi(Cd2In)2_gen_2193_relaxed.cif,-0.0019219667,-1.0348905997812583,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLi(Cd2In)2_gen_2193_relaxed.cif,-0.26846737,BaLi(Cd2In)2_gen_2193,6.5,1.5
MatterGen-base,formula_Ag3GeI6_gen_395_relaxed.cif,1.0002328,-0.0162054688305252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3GeI6_gen_395_relaxed.cif,-0.39569128,Ag3GeI6_gen_395,3.0,0.8366600265340756
MatterGen-base,formula_AlHS2_gen_8680_relaxed.cif,1.000075,-0.5341460460768042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlHS2_gen_8680_relaxed.cif,-1.0536656,AlHS2_gen_8680,2.125,1.2686114456365274
MatterGen-base,formula_AgHgAu2_gen_5916_relaxed.cif,0.00010377169,-0.1389034573537879,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgHgAu2_gen_5916_relaxed.cif,0.015263528,AgHgAu2_gen_5916,12.0,0.0
MatterGen-base,formula_Al2ZnPt_gen_8090_relaxed.cif,0.0008437745,-0.9256454075251536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2ZnPt_gen_8090_relaxed.cif,-0.60887015,Al2ZnPt_gen_8090,12.0,0.0
MatterGen-base,formula_Ca2GeAu7_gen_911_relaxed.cif,0.00031486526,-2.8114875380379107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2GeAu7_gen_911_relaxed.cif,-0.45036817,Ca2GeAu7_gen_911,6.8,3.3105890714493698
MatterGen-base,formula_Ba4(TlAg)3_gen_9646_relaxed.cif,-0.0019999333,-0.0507074749206269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4(TlAg)3_gen_9646_relaxed.cif,-0.3472609,Ba4(TlAg)3_gen_9646,5.2,3.218695387886217
MatterGen-base,formula_BaLiCaAu_gen_11966_relaxed.cif,-0.002042044,-4.1803612634485226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiCaAu_gen_11966_relaxed.cif,-0.49754953,BaLiCaAu_gen_11966,4.5,1.5
MatterGen-base,formula_Ba3TlV2O8_gen_859_relaxed.cif,0.9997748,-1.1886475195477093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3TlV2O8_gen_859_relaxed.cif,-2.7852862,Ba3TlV2O8_gen_859,2.2142857142857144,2.0416579897080642
MatterGen-base,formula_BaNaHg2Au_gen_8690_relaxed.cif,-0.0015831217,-0.0226713237790441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNaHg2Au_gen_8690_relaxed.cif,-0.47500488,BaNaHg2Au_gen_8690,6.8,1.469693845669907
MatterGen-base,formula_Ba4PAuCl2_gen_65_relaxed.cif,0.0012694262,-0.8858884904312158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4PAuCl2_gen_65_relaxed.cif,-1.7195436,Ba4PAuCl2_gen_65,6.0,0.0
MatterGen-base,formula_BaTlGaS4_gen_5203_relaxed.cif,0.99936223,-0.7020930883733937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTlGaS4_gen_5203_relaxed.cif,-1.2728931,BaTlGaS4_gen_5203,2.2857142857142856,1.5779087167410373
MatterGen-base,formula_Ba8Au3I4N_gen_2516_relaxed.cif,0.00188867,-6.270631534452273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8Au3I4N_gen_2516_relaxed.cif,-1.1751442,Ba8Au3I4N_gen_2516,3.75,2.331844763272204
MatterGen-base,formula_Ag2AsBr8_gen_7897_relaxed.cif,0.9989345,-0.0140266665050875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2AsBr8_gen_7897_relaxed.cif,-0.7024472,Ag2AsBr8_gen_7897,2.5454545454545454,1.1570838237598051
MatterGen-base,formula_BaAuC2O7_gen_10717_relaxed.cif,0.00049035624,-0.4957517154677665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaAuC2O7_gen_10717_relaxed.cif,-1.770045,BaAuC2O7_gen_10717,2.272727272727273,2.0928844424038795
MatterGen-base,formula_Ba2Rh_gen_5722_relaxed.cif,-0.0003741011,-7.089295921055166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Rh_gen_5722_relaxed.cif,-0.15508436,Ba2Rh_gen_5722,4.0,1.4142135623730951
MatterGen-base,formula_BaHo2ZnS5_gen_9882_relaxed.cif,0.9992405,-0.0684037254432071,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaHo2ZnS5_gen_9882_relaxed.cif,-2.1501667,BaHo2ZnS5_gen_9882,3.3333333333333335,2.748737083745107
MatterGen-base,formula_Ba2CaMg_gen_451_relaxed.cif,-0.0025242195,-8.003350095347792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CaMg_gen_451_relaxed.cif,-0.01290974,Ba2CaMg_gen_451,7.0,3.3166247903554
MatterGen-base,formula_Ba3Ga10Au_gen_2162_relaxed.cif,-0.0009797588,-3.5221320693270114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Ga10Au_gen_2162_relaxed.cif,-0.4788455,Ba3Ga10Au_gen_2162,6.142857142857143,4.240234879901666
MatterGen-base,formula_Bi6PdPtAu2_gen_9803_relaxed.cif,-0.00058379397,-0.0087970030668362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi6PdPtAu2_gen_9803_relaxed.cif,-0.23790298,Bi6PdPtAu2_gen_9803,4.7,1.5198684153570663
MatterGen-base,formula_Ba2CdPbO4_gen_492_relaxed.cif,0.9969969,-2.7305162495012363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CdPbO4_gen_492_relaxed.cif,-1.9856893,Ba2CdPbO4_gen_492,4.25,2.277608394786075
MatterGen-base,formula_BeNbRu2_gen_6732_relaxed.cif,-0.0002197288,-1.1686625336676609e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeNbRu2_gen_6732_relaxed.cif,-0.31252262,BeNbRu2_gen_6732,8.0,0.0
MatterGen-base,formula_Be3Fe_gen_2502_relaxed.cif,-0.0014720336,-1.152908930436009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be3Fe_gen_2502_relaxed.cif,-0.14128919,Be3Fe_gen_2502,12.0,0.0
MatterGen-base,formula_Ba8H3N_gen_5747_relaxed.cif,-0.002006352,-0.0472398666977746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8H3N_gen_5747_relaxed.cif,-0.44486699,Ba8H3N_gen_5747,3.8333333333333335,2.9953667926019043
MatterGen-base,formula_Be2HgBr8_gen_7370_relaxed.cif,0.998068,-0.6004931758021784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2HgBr8_gen_7370_relaxed.cif,-1.154884,Be2HgBr8_gen_7370,2.0,1.7056057308448835
MatterGen-base,formula_Ba5Au3_gen_858_relaxed.cif,5.4817647e-05,-0.9841378366056784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5Au3_gen_858_relaxed.cif,-0.567304,Ba5Au3_gen_858,5.75,2.165063509461097
MatterGen-base,formula_Ba2TlHg8_gen_7569_relaxed.cif,-0.0012574494,-0.163719290705203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2TlHg8_gen_7569_relaxed.cif,-0.32494026,Ba2TlHg8_gen_7569,5.454545454545454,1.8763424945954812
MatterGen-base,formula_BiSb3AsPPd6_gen_5992_relaxed.cif,0.0010904334,-0.417233476795766,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiSb3AsPPd6_gen_5992_relaxed.cif,-0.42037457,BiSb3AsPPd6_gen_5992,4.333333333333333,3.6817870057290873
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MatterGen-base,formula_BaOsO5_gen_1244_relaxed.cif,0.0027838238,-0.05272314547499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaOsO5_gen_1244_relaxed.cif,-1.7889842,BaOsO5_gen_1244,1.8571428571428572,1.124858267715973
MatterGen-base,formula_Ba2TaFeO6_gen_9566_relaxed.cif,0.9992057,-1.5301284833348224e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2TaFeO6_gen_9566_relaxed.cif,-3.02613,Ba2TaFeO6_gen_9566,4.8,3.919183588453085
MatterGen-base,formula_Al2Co2Sn_gen_5366_relaxed.cif,0.00020156056,2.7209836489546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Co2Sn_gen_5366_relaxed.cif,-0.39878726,Al2Co2Sn_gen_5366,6.4,1.4966629547095764
MatterGen-base,formula_Ba5(Sn4Pd)3_gen_2918_relaxed.cif,0.00020542741,-5.182965291749173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5(Sn4Pd)3_gen_2918_relaxed.cif,-0.6311112,Ba5(Sn4Pd)3_gen_2918,4.25,2.6052830940226053
MatterGen-base,formula_BaTl(WO4)2_gen_9798_relaxed.cif,1.0003759,-4.7458363143069615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTl(WO4)2_gen_9798_relaxed.cif,-2.1813102,BaTl(WO4)2_gen_9798,2.3333333333333335,1.9720265943665387
MatterGen-base,formula_Ba2AsI_gen_5715_relaxed.cif,0.9980812,-1.0672690054703137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2AsI_gen_5715_relaxed.cif,-1.5176209,Ba2AsI_gen_5715,4.5,1.5
MatterGen-base,formula_Ca2Al3_gen_5109_relaxed.cif,-0.0016654804,-3.268689799116151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Al3_gen_5109_relaxed.cif,-0.24537188,Ca2Al3_gen_5109,6.4,5.388877434122992
MatterGen-base,formula_BaCd2In_gen_6417_relaxed.cif,-0.0028603263,-4.789483071588429e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCd2In_gen_6417_relaxed.cif,-0.3623607,BaCd2In_gen_6417,6.25,1.6393596310755
MatterGen-base,formula_Bi2O3_gen_7013_relaxed.cif,1.0019274,-0.7152504485418895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi2O3_gen_7013_relaxed.cif,-1.596614,Bi2O3_gen_7013,2.8,0.6531972647421808
MatterGen-base,formula_Ca2AgPd_gen_2477_relaxed.cif,-0.0017112754,-1.1860478228834977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2AgPd_gen_2477_relaxed.cif,-0.5169044,Ca2AgPd_gen_2477,8.0,0.0
MatterGen-base,formula_Ba3SrHg_gen_11399_relaxed.cif,0.99775267,-6.075009424394474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3SrHg_gen_11399_relaxed.cif,-0.28005087,Ba3SrHg_gen_11399,2.4,1.8547236990991407
MatterGen-base,formula_Ba2Ag3Sb4Au_gen_5184_relaxed.cif,-0.00029767305,-0.3188555650613429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Ag3Sb4Au_gen_5184_relaxed.cif,-0.58126307,Ba2Ag3Sb4Au_gen_5184,6.8,4.621688003316537
MatterGen-base,formula_Ba6Hg2Pt_gen_2524_relaxed.cif,-0.00097141415,-0.1046556232530711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6Hg2Pt_gen_2524_relaxed.cif,-0.4618877,Ba6Hg2Pt_gen_2524,4.0,2.0
MatterGen-base,formula_Ba8P3PtI4_gen_3904_relaxed.cif,0.99935186,-8.101862518914048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8P3PtI4_gen_3904_relaxed.cif,-1.4295328,Ba8P3PtI4_gen_3904,4.5,1.5
MatterGen-base,formula_Al2CuSe6_gen_2368_relaxed.cif,-0.0017613061,-0.4698751141362356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2CuSe6_gen_2368_relaxed.cif,-0.50111794,Al2CuSe6_gen_2368,3.7777777777777777,1.227262335243029
MatterGen-base,formula_BiPb7_gen_10824_relaxed.cif,-0.002013661,-0.4640992643879644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiPb7_gen_10824_relaxed.cif,0.023037612,BiPb7_gen_10824,4.5,4.330127018922194
MatterGen-base,formula_Ba2Be(AsO2)3_gen_7831_relaxed.cif,0.9986392,-0.2655849328984331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Be(AsO2)3_gen_7831_relaxed.cif,-2.3337035,Ba2Be(AsO2)3_gen_7831,2.3333333333333335,1.3123346456686351
MatterGen-base,formula_AgPd_gen_9145_relaxed.cif,0.000101320446,-4.8863915924258366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgPd_gen_9145_relaxed.cif,0.0015253276,AgPd_gen_9145,12.0,0.0
MatterGen-base,formula_Ba3SrPd_gen_6331_relaxed.cif,1.0020591,-0.0111421557085282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3SrPd_gen_6331_relaxed.cif,-0.3349352,Ba3SrPd_gen_6331,2.4,1.8547236990991407
MatterGen-base,formula_Ba2LiP_gen_6924_relaxed.cif,-0.0015825927,-0.040245051672893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiP_gen_6924_relaxed.cif,-0.65280473,Ba2LiP_gen_6924,4.25,2.277608394786075
MatterGen-base,formula_Ba(AsPt)2_gen_11451_relaxed.cif,-0.0010479093,-1.527745148726108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(AsPt)2_gen_11451_relaxed.cif,-0.7968544,Ba(AsPt)2_gen_11451,7.0,4.516635916254486
MatterGen-base,formula_Ba3Ca_gen_7612_relaxed.cif,-0.001700826,-1.0247523915660353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Ca_gen_7612_relaxed.cif,-0.020973831,Ba3Ca_gen_7612,8.0,0.0
MatterGen-base,formula_Ba2Li2Si2F_gen_11704_relaxed.cif,0.00033890828,-2.552178909576796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Li2Si2F_gen_11704_relaxed.cif,-1.1228509,Ba2Li2Si2F_gen_11704,4.571428571428571,2.2587697572631282
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MatterGen-base,formula_Ba2HoTa3TiO13_gen_4500_relaxed.cif,1.0009131,-0.6511179866840492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2HoTa3TiO13_gen_4500_relaxed.cif,-3.4915705,Ba2HoTa3TiO13_gen_4500,2.55,1.6271140095272982
MatterGen-base,formula_Ag4Au5_gen_394_relaxed.cif,0.00022689253,-4.9606454452263726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag4Au5_gen_394_relaxed.cif,-0.030151427,Ag4Au5_gen_394,12.0,0.0
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MatterGen-base,formula_Ba3Al2_gen_6815_relaxed.cif,-0.0009035319,-6.264794339765657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Al2_gen_6815_relaxed.cif,-0.09928089,Ba3Al2_gen_6815,3.6,2.2449944320643644
MatterGen-base,formula_Al4SiPd_gen_3378_relaxed.cif,0.0011408217,-1.593042785678448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al4SiPd_gen_3378_relaxed.cif,-0.35037756,Al4SiPd_gen_3378,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Ba8Na2Rh3_gen_6421_relaxed.cif,0.0016926453,-5.1595984627392654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8Na2Rh3_gen_6421_relaxed.cif,-0.14709662,Ba8Na2Rh3_gen_6421,3.6153846153846154,2.9492753096432023
MatterGen-base,formula_Ba2SrGa_gen_6744_relaxed.cif,-0.0023345947,-7.803913575633139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SrGa_gen_6744_relaxed.cif,-0.22340086,Ba2SrGa_gen_6744,7.0,3.3166247903554
MatterGen-base,formula_Ba4(AlGa)3_gen_10910_relaxed.cif,-0.0014678612,-0.0206472640327915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4(AlGa)3_gen_10910_relaxed.cif,-0.35971498,Ba4(AlGa)3_gen_10910,5.5,3.0740852297878796
MatterGen-base,formula_BaTmReO6_gen_9900_relaxed.cif,0.99859416,-0.0285973823673037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTmReO6_gen_9900_relaxed.cif,-2.95205,BaTmReO6_gen_9900,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_Be2V2W_gen_6477_relaxed.cif,-0.00032793358,-1.2532722074215388e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2V2W_gen_6477_relaxed.cif,-0.2101505,Be2V2W_gen_6477,3.6,2.2449944320643644
MatterGen-base,formula_Ba2TlCd3Au4_gen_3168_relaxed.cif,2.2366643e-05,-0.5335904393510804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2TlCd3Au4_gen_3168_relaxed.cif,-0.47492838,Ba2TlCd3Au4_gen_3168,5.6,1.7435595774162693
MatterGen-base,formula_BaCu2(BO3)2_gen_2612_relaxed.cif,0.9945766,-0.3843914318785665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCu2(BO3)2_gen_2612_relaxed.cif,-2.3173397,BaCu2(BO3)2_gen_2612,2.1818181818181817,1.526623238522424
MatterGen-base,formula_Ba(PRu)2_gen_812_relaxed.cif,-0.0019635037,7.612951078162562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(PRu)2_gen_812_relaxed.cif,-0.9385525,Ba(PRu)2_gen_812,6.4,4.800000000000001
MatterGen-base,formula_Ba2TlAu7_gen_8311_relaxed.cif,0.00037628785,-0.2812844035242001,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2TlAu7_gen_8311_relaxed.cif,-0.51479185,Ba2TlAu7_gen_8311,6.0,3.03315017762062
MatterGen-base,formula_BaI4_gen_3577_relaxed.cif,0.9992515,-0.0329094533173853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaI4_gen_3577_relaxed.cif,-1.3494827,BaI4_gen_3577,2.85,2.26439837484485
MatterGen-base,formula_Ba4Zn_gen_768_relaxed.cif,0.66686296,-8.93266604186585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4Zn_gen_768_relaxed.cif,-0.060532942,Ba4Zn_gen_768,3.2,2.4
MatterGen-base,formula_Ca2Be2CuRh5_gen_4175_relaxed.cif,-0.00198986,-1.9850273150671445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Be2CuRh5_gen_4175_relaxed.cif,-0.4547436,Ca2Be2CuRh5_gen_4175,5.0,2.8284271247461903
MatterGen-base,formula_Ba6P3S_gen_6501_relaxed.cif,1.000094,-1.0560072892346445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6P3S_gen_6501_relaxed.cif,-1.2737268,Ba6P3S_gen_6501,4.6,1.2
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MatterGen-base,formula_BeRhAu_gen_4979_relaxed.cif,-0.0013231039,-6.186935115509459e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeRhAu_gen_4979_relaxed.cif,-0.3669821,BeRhAu_gen_4979,5.666666666666667,1.699673171197595
MatterGen-base,formula_Be3Rh_gen_3827_relaxed.cif,-0.002393365,-1.6107026622470717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be3Rh_gen_3827_relaxed.cif,-0.45250815,Be3Rh_gen_3827,12.0,0.0
MatterGen-base,formula_Ba2LiIn3Sn4_gen_6279_relaxed.cif,0.0008046329,-0.0674952416331602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiIn3Sn4_gen_6279_relaxed.cif,-0.46814117,Ba2LiIn3Sn4_gen_6279,6.8,4.621688003316537
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MatterGen-base,formula_Ba3InGe_gen_4809_relaxed.cif,-0.00026009977,-7.459157797189665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3InGe_gen_4809_relaxed.cif,-0.41740635,Ba3InGe_gen_4809,2.6,1.019803902718557
MatterGen-base,formula_BSe3_gen_6837_relaxed.cif,0.99787784,-0.2509056083505928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BSe3_gen_6837_relaxed.cif,-0.0053989887,BSe3_gen_6837,2.0,1.224744871391589
MatterGen-base,formula_Ba2Pr2AgTe7_gen_2076_relaxed.cif,0.9999095,-0.0260259138337235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Pr2AgTe7_gen_2076_relaxed.cif,-1.4318744,Ba2Pr2AgTe7_gen_2076,3.6666666666666665,1.9293061504650377
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MatterGen-base,formula_BiH4Rh_gen_11239_relaxed.cif,-0.0018442571,-0.0451747702011298,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiH4Rh_gen_11239_relaxed.cif,-0.03465654,BiH4Rh_gen_11239,2.6666666666666665,1.6499158227686108
MatterGen-base,formula_Ba2Sr_gen_6289_relaxed.cif,-0.00175336,-7.52226700446841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sr_gen_6289_relaxed.cif,-0.06313512,Ba2Sr_gen_6289,12.0,0.0
MatterGen-base,formula_BaHg2Te4O13_gen_11523_relaxed.cif,0.9986961,-0.3565895513171025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaHg2Te4O13_gen_11523_relaxed.cif,-1.4346331,BaHg2Te4O13_gen_11523,2.15,1.6515144564913742
MatterGen-base,formula_Be2PH3_gen_10794_relaxed.cif,0.9989314,-0.6275567176436573,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2PH3_gen_10794_relaxed.cif,-0.08703897,Be2PH3_gen_10794,2.5,0.6454972243679028
MatterGen-base,formula_BeGaOsRu_gen_138_relaxed.cif,-0.0015437268,-7.58247730205999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeGaOsRu_gen_138_relaxed.cif,-0.1365389,BeGaOsRu_gen_138,8.0,0.0
MatterGen-base,formula_AgPd3S_gen_3442_relaxed.cif,0.0012235865,-2.123655116901749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgPd3S_gen_3442_relaxed.cif,-0.36346757,AgPd3S_gen_3442,4.8,3.919183588453085
MatterGen-base,formula_AlAg_gen_5706_relaxed.cif,0.0006854236,-0.1293055115016457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlAg_gen_5706_relaxed.cif,-0.05357489,AlAg_gen_5706,12.0,0.0
MatterGen-base,formula_Ba(RhPb)2_gen_10506_relaxed.cif,-0.0003318116,2.5868901930524336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(RhPb)2_gen_10506_relaxed.cif,-0.34087273,Ba(RhPb)2_gen_10506,4.4,1.4966629547095764
MatterGen-base,formula_AlGe(Sb2O5)2_gen_11709_relaxed.cif,0.9999224,-4.529119334497371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlGe(Sb2O5)2_gen_11709_relaxed.cif,-1.9608997,AlGe(Sb2O5)2_gen_11709,2.125,1.0532687216470449
MatterGen-base,formula_BaTmMnSe6_gen_10310_relaxed.cif,1.0006725,-0.1908183045881181,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTmMnSe6_gen_10310_relaxed.cif,-1.333729,BaTmMnSe6_gen_10310,3.0,2.0275875100994063
MatterGen-base,formula_AlTl2F6_gen_5451_relaxed.cif,1.0017375,-1.1446732067230445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlTl2F6_gen_5451_relaxed.cif,-2.9793398,AlTl2F6_gen_5451,2.5555555555555554,2.060804110110156
MatterGen-base,formula_BaSrAgPb_gen_7294_relaxed.cif,-0.0010373145,-0.3535134536801964,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrAgPb_gen_7294_relaxed.cif,-0.45102268,BaSrAgPb_gen_7294,8.0,0.0
MatterGen-base,formula_Ba6P2SI3_gen_7114_relaxed.cif,0.99909234,-2.3940340705159482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6P2SI3_gen_7114_relaxed.cif,-1.6765288,Ba6P2SI3_gen_7114,4.5,1.5
MatterGen-base,formula_Al3ZnIr4_gen_2743_relaxed.cif,0.00020929426,-9.220801482873857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3ZnIr4_gen_2743_relaxed.cif,-0.7927679,Al3ZnIr4_gen_2743,8.0,0.0
MatterGen-base,formula_BeCdAgAu_gen_6765_relaxed.cif,-0.0005010702,-0.0075953397539209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeCdAgAu_gen_6765_relaxed.cif,-0.024322376,BeCdAgAu_gen_6765,7.25,3.112474899497183
MatterGen-base,formula_Ca2GaCo_gen_2785_relaxed.cif,-0.0015099496,-8.259205705233889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2GaCo_gen_2785_relaxed.cif,-0.2291583,Ca2GaCo_gen_2785,4.0,2.0
MatterGen-base,formula_BaMgTlPb_gen_10671_relaxed.cif,-0.0017815977,-0.8192412928495261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaMgTlPb_gen_10671_relaxed.cif,-0.22687927,BaMgTlPb_gen_10671,8.0,0.0
MatterGen-base,formula_Ba2LiAlCd6_gen_2854_relaxed.cif,-0.0052084774,-0.9020778838558182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiAlCd6_gen_2854_relaxed.cif,-0.2690997,Ba2LiAlCd6_gen_2854,5.0,4.2895221179054435
MatterGen-base,formula_Ba(Ge3Pt2)2_gen_2895_relaxed.cif,0.00023983419,-8.044100577908308e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(Ge3Pt2)2_gen_2895_relaxed.cif,-0.5078218,Ba(Ge3Pt2)2_gen_2895,5.818181818181818,2.7242407388675813
MatterGen-base,formula_Ba14NaSrCd3_gen_2453_relaxed.cif,-0.0014672466,-0.0040329744907138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba14NaSrCd3_gen_2453_relaxed.cif,-0.100575626,Ba14NaSrCd3_gen_2453,6.473684210526316,3.4084789176194055
MatterGen-base,formula_BaAgAu_gen_8459_relaxed.cif,-0.00024620444,-5.461927466743323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaAgAu_gen_8459_relaxed.cif,-0.5628904,BaAgAu_gen_8459,6.0,4.242640687119285
MatterGen-base,formula_Ca2Ga3Cu4Pb_gen_6942_relaxed.cif,-0.0012763403,-0.538396981244535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Ga3Cu4Pb_gen_6942_relaxed.cif,-0.3061585,Ca2Ga3Cu4Pb_gen_6942,6.0,5.176871642217914
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MatterGen-base,formula_Ca2Dy(TmTe2)3_gen_1537_relaxed.cif,0.0566411,-6.623923946807355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Dy(TmTe2)3_gen_1537_relaxed.cif,-1.5725862,Ca2Dy(TmTe2)3_gen_1537,6.0,0.0
MatterGen-base,formula_BeZnGeO4_gen_254_relaxed.cif,0.99794734,-0.2855954042610809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeZnGeO4_gen_254_relaxed.cif,-2.2918425,BeZnGeO4_gen_254,2.857142857142857,0.989743318610787
MatterGen-base,formula_Ca(SmPt)2_gen_11341_relaxed.cif,-0.0014177226,-8.470656993378883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca(SmPt)2_gen_11341_relaxed.cif,-0.9799547,Ca(SmPt)2_gen_11341,6.8,1.9390719429665317
MatterGen-base,formula_Bi3Cl8_gen_7469_relaxed.cif,1.0026338,-1.4766487220556958e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi3Cl8_gen_7469_relaxed.cif,-1.4141005,Bi3Cl8_gen_7469,3.090909090909091,1.443137078762504
MatterGen-base,formula_BiAs3(Rh3Pb)4_gen_10597_relaxed.cif,-0.00079996884,-8.640004318764906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiAs3(Rh3Pb)4_gen_10597_relaxed.cif,-0.22502531,BiAs3(Rh3Pb)4_gen_10597,4.95,3.024483426967323
MatterGen-base,formula_Al2Zn3Ag2_gen_10099_relaxed.cif,0.0009917095,-0.393836408446216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Zn3Ag2_gen_10099_relaxed.cif,-0.025687963,Al2Zn3Ag2_gen_10099,7.714285714285714,1.4846149779161804
MatterGen-base,formula_BaLiTl_gen_5192_relaxed.cif,-0.0018111393,-1.338311113854489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiTl_gen_5192_relaxed.cif,-0.2862189,BaLiTl_gen_5192,6.0,1.8257418583505538
MatterGen-base,formula_Ba3Pt2_gen_4849_relaxed.cif,0.00011135265,-5.7520288163502665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Pt2_gen_4849_relaxed.cif,-0.6530685,Ba3Pt2_gen_4849,6.8,1.4696938456699067
MatterGen-base,formula_AlCuHPt2_gen_8531_relaxed.cif,-0.0012159608,-6.442258111302007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlCuHPt2_gen_8531_relaxed.cif,-0.48019207,AlCuHPt2_gen_8531,4.8,3.919183588453085
MatterGen-base,formula_BaLiGa6_gen_5633_relaxed.cif,-0.0013216734,-1.539161913826932,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiGa6_gen_5633_relaxed.cif,-0.35817865,BaLiGa6_gen_5633,6.75,3.6314597615834874
MatterGen-base,formula_Ba2Ho5Se13_gen_8683_relaxed.cif,0.99950075,-0.0620765652721598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Ho5Se13_gen_8683_relaxed.cif,-1.8167042,Ba2Ho5Se13_gen_8683,3.35,2.1742814905158903
MatterGen-base,formula_AgSn3Pd4_gen_1229_relaxed.cif,6.7103654e-05,-7.796275577828548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgSn3Pd4_gen_1229_relaxed.cif,-0.42535377,AgSn3Pd4_gen_1229,8.0,0.0
MatterGen-base,formula_Ba2ZnCd3Au4_gen_6530_relaxed.cif,-3.1895936e-05,-0.5823382328904717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2ZnCd3Au4_gen_6530_relaxed.cif,-0.49290133,Ba2ZnCd3Au4_gen_6530,6.8,4.621688003316537
MatterGen-base,formula_BeCo3H_gen_7159_relaxed.cif,-0.0010785386,-0.2906595312117198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeCo3H_gen_7159_relaxed.cif,-0.11933412,BeCo3H_gen_7159,2.2,1.469693845669907
MatterGen-base,formula_Ba3Ti2F13_gen_4402_relaxed.cif,1.0005693,-0.1751632992033329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Ti2F13_gen_4402_relaxed.cif,-3.9965196,Ba3Ti2F13_gen_4402,2.5,2.0069324297987157
MatterGen-base,formula_BaGeSbO6_gen_10572_relaxed.cif,1.0008416,-0.1579074716836595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaGeSbO6_gen_10572_relaxed.cif,-2.430546,BaGeSbO6_gen_10572,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Ba3InH_gen_2375_relaxed.cif,0.00029932708,-1.363676916050493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3InH_gen_2375_relaxed.cif,-0.3781042,Ba3InH_gen_2375,2.6,1.4966629547095767
MatterGen-base,formula_Ba2NbMoO6_gen_3330_relaxed.cif,0.003675364,-6.136672986192247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2NbMoO6_gen_3330_relaxed.cif,-2.9580486,Ba2NbMoO6_gen_3330,4.8,3.919183588453085
MatterGen-base,formula_AlAg3_gen_459_relaxed.cif,-0.00039094687,-0.9618183021541314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlAg3_gen_459_relaxed.cif,-0.032583445,AlAg3_gen_459,8.0,0.0
MatterGen-base,formula_As2Pd8Se_gen_2288_relaxed.cif,0.00062154606,2.5596669094063503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As2Pd8Se_gen_2288_relaxed.cif,-0.32884812,As2Pd8Se_gen_2288,4.0,1.9069251784911847
MatterGen-base,formula_BaLi2AgF8_gen_11193_relaxed.cif,1.0009372,-0.2484492614685821,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLi2AgF8_gen_11193_relaxed.cif,-2.5784316,BaLi2AgF8_gen_11193,2.6666666666666665,1.7950549357115015
MatterGen-base,formula_BaPbIO2_gen_7774_relaxed.cif,0.99808,-0.3484334608468192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPbIO2_gen_7774_relaxed.cif,-1.9835802,BaPbIO2_gen_7774,2.2,1.32664991614216
MatterGen-base,formula_Ba3ZnHg_gen_10975_relaxed.cif,-0.0007017441,-7.037629801304677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3ZnHg_gen_10975_relaxed.cif,-0.30363274,Ba3ZnHg_gen_10975,5.0,2.0
MatterGen-base,formula_Ag7Sn4_gen_8298_relaxed.cif,-0.00056890026,-0.0078514923611492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag7Sn4_gen_8298_relaxed.cif,0.03049381,Ag7Sn4_gen_8298,11.545454545454545,0.8907235428302467
MatterGen-base,formula_Ba2NdHfO6_gen_3580_relaxed.cif,0.0013592057,-0.3967097966526668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2NdHfO6_gen_3580_relaxed.cif,-3.5098476,Ba2NdHfO6_gen_3580,2.8,2.227105745132009
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MatterGen-base,formula_Ba(ScIr)2_gen_615_relaxed.cif,0.00029161572,-0.7129819882605408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(ScIr)2_gen_615_relaxed.cif,-0.6345438,Ba(ScIr)2_gen_615,6.0,0.0
MatterGen-base,formula_BaCdInHg_gen_7211_relaxed.cif,-0.0010993406,-6.516520724773359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCdInHg_gen_7211_relaxed.cif,-0.36158067,BaCdInHg_gen_7211,8.0,0.0
MatterGen-base,formula_AlAgBi2S5_gen_1462_relaxed.cif,1.0000062,-0.1247440138569601,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlAgBi2S5_gen_1462_relaxed.cif,-0.83263826,AlAgBi2S5_gen_1462,2.5,1.4240006242195884
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MatterGen-base,formula_Ag(SnRh)2_gen_9216_relaxed.cif,0.00036189705,-4.826051225421295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag(SnRh)2_gen_9216_relaxed.cif,-0.34547567,Ag(SnRh)2_gen_9216,6.8,0.9797958971132713
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MatterGen-base,formula_Bi4Pd7_gen_7850_relaxed.cif,-0.0011703111,-1.896394927657044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi4Pd7_gen_7850_relaxed.cif,-0.32127884,Bi4Pd7_gen_7850,9.454545454545455,1.9241827716833388
MatterGen-base,formula_BaLiAg2_gen_3446_relaxed.cif,-6.129593e-05,-0.0037879792303855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiAg2_gen_3446_relaxed.cif,-0.2848906,BaLiAg2_gen_3446,5.5,2.8722813232690143
MatterGen-base,formula_Al3Ag_gen_201_relaxed.cif,0.0004493147,-1.0906697363909341e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3Ag_gen_201_relaxed.cif,-0.01650463,Al3Ag_gen_201,12.0,0.0
MatterGen-base,formula_BaCdF4_gen_9097_relaxed.cif,1.0007638,-0.7407529090678531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCdF4_gen_9097_relaxed.cif,-3.2822173,BaCdF4_gen_9097,2.6666666666666665,1.7950549357115013
MatterGen-base,formula_Ba2Na2LiAg2_gen_6134_relaxed.cif,-0.00080882385,-8.796911516191272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Na2LiAg2_gen_6134_relaxed.cif,-0.16780666,Ba2Na2LiAg2_gen_6134,4.0,0.9258200997725514
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MatterGen-base,formula_Ba4Ti2VO11_gen_11616_relaxed.cif,0.9992902,-0.9655546626298498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4Ti2VO11_gen_11616_relaxed.cif,-3.0167048,Ba4Ti2VO11_gen_11616,2.388888888888889,1.5683993570547894
MatterGen-base,formula_BeHgTe2_gen_7068_relaxed.cif,-0.0005873926,-0.0362852710665729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeHgTe2_gen_7068_relaxed.cif,-0.3869831,BeHgTe2_gen_7068,3.0,1.0
MatterGen-base,formula_BeVCo2_gen_3465_relaxed.cif,-0.0018564612,-2.678672289590288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeVCo2_gen_3465_relaxed.cif,-0.31099486,BeVCo2_gen_3465,9.0,1.7320508075688772
MatterGen-base,formula_BaEuCdHg_gen_4012_relaxed.cif,-4.1585416e-05,-6.165401259407187e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaEuCdHg_gen_4012_relaxed.cif,-0.40246105,BaEuCdHg_gen_4012,8.0,0.0
MatterGen-base,formula_BPd2_gen_10784_relaxed.cif,-8.592382e-05,-1.278290963948933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BPd2_gen_10784_relaxed.cif,-0.230639,BPd2_gen_10784,4.0,1.4142135623730951
MatterGen-base,formula_Ba3Sr2Ca2Nd5Pt8_gen_11756_relaxed.cif,-0.00038853288,-0.0038520552344739,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Sr2Ca2Nd5Pt8_gen_11756_relaxed.cif,-0.89588404,Ba3Sr2Ca2Nd5Pt8_gen_11756,4.95,1.5644487847162016
MatterGen-base,formula_BaSrBS4_gen_7864_relaxed.cif,1.0007973,-2.3514168253703889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrBS4_gen_7864_relaxed.cif,-1.7539682,BaSrBS4_gen_7864,3.142857142857143,2.849991049037143
MatterGen-base,formula_Ba2PH_gen_5985_relaxed.cif,1.0001798,-0.0186079164088195,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2PH_gen_5985_relaxed.cif,-0.8865981,Ba2PH_gen_5985,5.25,1.299038105676658
MatterGen-base,formula_BaSrCdOsO5_gen_9087_relaxed.cif,0.001304023,-1.2631155310021909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrCdOsO5_gen_9087_relaxed.cif,-2.24257,BaSrCdOsO5_gen_9087,2.6666666666666665,2.0
MatterGen-base,formula_BaHg2Pd_gen_5724_relaxed.cif,0.000326775,-1.0609845417962034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaHg2Pd_gen_5724_relaxed.cif,-0.4694981,BaHg2Pd_gen_5724,5.5,1.6583123951777
MatterGen-base,formula_BiRh2Pb_gen_11576_relaxed.cif,-0.0005727522,-0.9245553604942056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiRh2Pb_gen_11576_relaxed.cif,0.12903157,BiRh2Pb_gen_11576,8.5,0.5
MatterGen-base,formula_Al5GaIr4_gen_3789_relaxed.cif,-0.00057021156,-0.905617728503415,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al5GaIr4_gen_3789_relaxed.cif,-0.84813404,Al5GaIr4_gen_3789,7.6,2.154065922853802
MatterGen-base,formula_BaCaEu2_gen_11636_relaxed.cif,-0.0026167482,-6.186701486375182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCaEu2_gen_11636_relaxed.cif,-0.02957347,BaCaEu2_gen_11636,12.0,0.0
MatterGen-base,formula_Ba8IrO3_gen_3954_relaxed.cif,-0.0023349375,-0.1474008245559456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8IrO3_gen_3954_relaxed.cif,-1.4596674,Ba8IrO3_gen_3954,2.5833333333333335,1.3202482931462383
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MatterGen-base,formula_Ca2As_gen_10195_relaxed.cif,0.9964186,-1.1737088187793365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2As_gen_10195_relaxed.cif,-1.0406187,Ca2As_gen_10195,6.333333333333333,1.8856180831641267
MatterGen-base,formula_Ba2SmInS5_gen_1755_relaxed.cif,1.000675,-0.1186555244986154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SmInS5_gen_1755_relaxed.cif,-1.9987149,Ba2SmInS5_gen_1755,3.2222222222222223,2.199887763691481
MatterGen-base,formula_BaIn5Hg14_gen_9150_relaxed.cif,-0.0017703325,-0.006748314381946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaIn5Hg14_gen_9150_relaxed.cif,-0.102139056,BaIn5Hg14_gen_9150,6.75,1.894069692487581
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MatterGen-base,formula_BeNi3_gen_5071_relaxed.cif,-0.0012198947,-1.634261779575222e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeNi3_gen_5071_relaxed.cif,-0.13863069,BeNi3_gen_5071,12.0,0.0
MatterGen-base,formula_AgHg3_gen_7908_relaxed.cif,-0.00019032508,-0.2901888081178973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgHg3_gen_7908_relaxed.cif,0.010002717,AgHg3_gen_7908,3.0,1.7320508075688772
MatterGen-base,formula_BaBiSb2S_gen_11878_relaxed.cif,0.9995024,-0.0787866746959857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaBiSb2S_gen_11878_relaxed.cif,-0.9695741,BaBiSb2S_gen_11878,4.4,1.3564659966250536
MatterGen-base,formula_Ba2Al5InAg2_gen_2810_relaxed.cif,-0.00044227764,-1.082308943373664e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Al5InAg2_gen_2810_relaxed.cif,-0.28276485,Ba2Al5InAg2_gen_2810,6.8,4.621688003316537
MatterGen-base,formula_BaCdInPt2_gen_9847_relaxed.cif,-0.0012363531,-5.368534445204725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCdInPt2_gen_9847_relaxed.cif,-0.6419937,BaCdInPt2_gen_9847,6.8,4.621688003316537
MatterGen-base,formula_BiHRh2_gen_10469_relaxed.cif,-0.0013923347,-0.3256118184729695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiHRh2_gen_10469_relaxed.cif,-0.08519476,BiHRh2_gen_10469,3.5,2.8722813232690143
MatterGen-base,formula_BeFePt2_gen_2116_relaxed.cif,-0.0008799061,-7.313970376936798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeFePt2_gen_2116_relaxed.cif,-0.473833,BeFePt2_gen_2116,7.0,3.3166247903554
MatterGen-base,formula_Ba3(AlGe2)2_gen_3950_relaxed.cif,0.00013379753,-1.4809048844172537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3(AlGe2)2_gen_3950_relaxed.cif,-0.5009632,Ba3(AlGe2)2_gen_3950,5.333333333333333,2.905932629027116
MatterGen-base,formula_As4Rh7_gen_8055_relaxed.cif,-0.002016645,-0.0451168613687402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As4Rh7_gen_8055_relaxed.cif,-0.45316836,As4Rh7_gen_8055,4.7272727272727275,1.3545149477955765
MatterGen-base,formula_Ba7Tl(HAu)2_gen_9611_relaxed.cif,0.00042527542,-6.170440971597668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba7Tl(HAu)2_gen_9611_relaxed.cif,-0.5005296,Ba7Tl(HAu)2_gen_9611,3.8333333333333335,1.7240134054647667
MatterGen-base,formula_BaCaLa2Co_gen_4004_relaxed.cif,-0.0008626431,-1.4557515289139182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCaLa2Co_gen_4004_relaxed.cif,-0.08774537,BaCaLa2Co_gen_4004,4.4,3.8781438859330635
MatterGen-base,formula_AlGa_gen_1642_relaxed.cif,-0.00023406744,-0.3157136587170001,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlGa_gen_1642_relaxed.cif,-0.02341491,AlGa_gen_1642,12.0,0.0
MatterGen-base,formula_B5Rh12_gen_4594_relaxed.cif,-0.0015183873,-0.0170039788200372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_B5Rh12_gen_4594_relaxed.cif,-0.29165876,B5Rh12_gen_4594,2.9411764705882355,1.5518712892085786
MatterGen-base,formula_AgSn2Pb_gen_9281_relaxed.cif,-0.0001004003,-0.6163900151689029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgSn2Pb_gen_9281_relaxed.cif,-0.009129554,AgSn2Pb_gen_9281,5.0,2.0
MatterGen-base,formula_BH8O6F_gen_1453_relaxed.cif,0.9963671,-0.03073715651955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BH8O6F_gen_1453_relaxed.cif,-1.6748241,BH8O6F_gen_1453,1.375,0.5994789404140899
MatterGen-base,formula_Ag2AuF6_gen_10167_relaxed.cif,0.00047247484,-0.2032883351573951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2AuF6_gen_10167_relaxed.cif,-1.4035853,Ag2AuF6_gen_10167,2.0,1.0540925533894598
MatterGen-base,formula_Bi12Pt5_gen_951_relaxed.cif,0.00026328862,-6.509595478521023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi12Pt5_gen_951_relaxed.cif,-0.28461516,Bi12Pt5_gen_951,3.5294117647058822,1.6491583257501397
MatterGen-base,formula_Ba7Au3I2_gen_7932_relaxed.cif,7.266551e-05,-1.4061671082123106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba7Au3I2_gen_7932_relaxed.cif,-0.8980472,Ba7Au3I2_gen_7932,4.166666666666667,1.6244657241348273
MatterGen-base,formula_BeZnCo_gen_8413_relaxed.cif,-0.002497267,-1.086380028844535e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeZnCo_gen_8413_relaxed.cif,-0.16680343,BeZnCo_gen_8413,7.333333333333333,0.9428090415820634
MatterGen-base,formula_BaAgPF_gen_324_relaxed.cif,1.0003588,-0.3668612773836598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaAgPF_gen_324_relaxed.cif,-1.8976216,BaAgPF_gen_324,4.0,0.0
MatterGen-base,formula_BeSb2HPd6_gen_9455_relaxed.cif,-0.001346536,-0.8380733757952687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeSb2HPd6_gen_9455_relaxed.cif,-0.42683315,BeSb2HPd6_gen_9455,3.2,2.3579652245103193
MatterGen-base,formula_BaYb4S5_gen_2723_relaxed.cif,-0.0012960769,-7.115114118518203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaYb4S5_gen_2723_relaxed.cif,-2.3692048,BaYb4S5_gen_2723,6.0,0.0
MatterGen-base,formula_BaGaIO2_gen_11962_relaxed.cif,0.9999007,-6.061240095319986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaGaIO2_gen_11962_relaxed.cif,-2.2922919,BaGaIO2_gen_11962,1.8,1.1661903789690602
MatterGen-base,formula_As2Ru2Au_gen_2706_relaxed.cif,-0.0015298612,-1.0040013100951064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As2Ru2Au_gen_2706_relaxed.cif,-0.084113285,As2Ru2Au_gen_2706,6.8,4.621688003316537
MatterGen-base,formula_BaPt_gen_10753_relaxed.cif,-0.00050301105,-5.518646914037844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPt_gen_10753_relaxed.cif,-0.7817956,BaPt_gen_10753,6.0,0.0
MatterGen-base,formula_Ba2DyI15_gen_2039_relaxed.cif,0.9992974,-0.213391513736963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2DyI15_gen_2039_relaxed.cif,-1.2167348,Ba2DyI15_gen_2039,2.2777777777777777,2.180865158487836
MatterGen-base,formula_BaGaSe3_gen_1844_relaxed.cif,0.99959207,-0.0772110671327179,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaGaSe3_gen_1844_relaxed.cif,-1.3997568,BaGaSe3_gen_1844,2.7,1.3453624047073711
MatterGen-base,formula_Al3Sn3Se8_gen_1551_relaxed.cif,0.9979967,-0.8251030243773666,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3Sn3Se8_gen_1551_relaxed.cif,-0.81874585,Al3Sn3Se8_gen_1551,3.142857142857143,1.1866605518454392
MatterGen-base,formula_BaTl2(Hg2Pb)2_gen_5124_relaxed.cif,-0.00035261735,-0.2573935245603887,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTl2(Hg2Pb)2_gen_5124_relaxed.cif,-0.2281512,BaTl2(Hg2Pb)2_gen_5124,8.444444444444445,2.1659542988464366
MatterGen-base,formula_Be4CuRh5_gen_4595_relaxed.cif,-0.0018832646,-1.7533004226813489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be4CuRh5_gen_4595_relaxed.cif,-0.5174769,Be4CuRh5_gen_4595,8.4,1.2
MatterGen-base,formula_BaCuBr4_gen_744_relaxed.cif,1.0005592,-7.665560435486915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCuBr4_gen_744_relaxed.cif,-1.4410144,BaCuBr4_gen_744,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_BaDy2PtO5_gen_6828_relaxed.cif,0.99940586,-1.0035826202667577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaDy2PtO5_gen_6828_relaxed.cif,-3.0761783,BaDy2PtO5_gen_6828,3.3333333333333335,2.3804761428476167
MatterGen-base,formula_BaSr(RuN3)2_gen_1403_relaxed.cif,0.00015874952,-0.5342565041843093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr(RuN3)2_gen_1403_relaxed.cif,-0.43401173,BaSr(RuN3)2_gen_1403,3.0,3.3166247903554
MatterGen-base,formula_Al(Ag3Hg2)2_gen_4846_relaxed.cif,0.001208894,-0.0147740850236135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al(Ag3Hg2)2_gen_4846_relaxed.cif,0.053630084,Al(Ag3Hg2)2_gen_4846,9.090909090909092,2.3141676475196102
MatterGen-base,formula_Ba10As4HAuO2_gen_7493_relaxed.cif,0.0020588636,-0.0549319185764291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba10As4HAuO2_gen_7493_relaxed.cif,-1.3830482,Ba10As4HAuO2_gen_7493,3.5,2.565800719723442
MatterGen-base,formula_BaDyI4_gen_9132_relaxed.cif,-0.0006881505,-1.4255100420982574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaDyI4_gen_9132_relaxed.cif,-1.4218956,BaDyI4_gen_9132,5.0,2.886751345948129
MatterGen-base,formula_BiPd7Pb3_gen_9681_relaxed.cif,-0.0010826029,-0.1778608642308787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiPd7Pb3_gen_9681_relaxed.cif,-0.27304938,BiPd7Pb3_gen_9681,9.181818181818182,0.9359663764533637
MatterGen-base,formula_Ba3Sr5_gen_740_relaxed.cif,-0.0016886033,-1.0318541810073301e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Sr5_gen_740_relaxed.cif,-0.04002975,Ba3Sr5_gen_740,8.0,0.0
MatterGen-base,formula_BaAu2Br5_gen_9808_relaxed.cif,1.0002686,-0.0473600299756521,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaAu2Br5_gen_9808_relaxed.cif,-1.2931676,BaAu2Br5_gen_9808,2.0625,1.919269066598011
MatterGen-base,formula_Ba2SrCa_gen_9778_relaxed.cif,-0.002424784,-1.2872950887699553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SrCa_gen_9778_relaxed.cif,-0.03932719,Ba2SrCa_gen_9778,8.0,0.0
MatterGen-base,formula_Al3Zn2CrS7_gen_11591_relaxed.cif,0.00085981935,-0.5091972322179152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3Zn2CrS7_gen_11591_relaxed.cif,-1.2388982,Al3Zn2CrS7_gen_11591,3.8461538461538463,1.0986812966989
MatterGen-base,formula_Ba3Pr(YTe3)2_gen_3711_relaxed.cif,1.0000225,-2.7969758595329974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Pr(YTe3)2_gen_3711_relaxed.cif,-1.7438933,Ba3Pr(YTe3)2_gen_3711,5.0,1.1547005383792515
MatterGen-base,formula_BaZn3Pt_gen_20_relaxed.cif,-0.0004887022,-0.5000663779287088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZn3Pt_gen_20_relaxed.cif,-0.49867278,BaZn3Pt_gen_20,5.4,1.6852299546352716
MatterGen-base,formula_BaSr3(NiSb2)2_gen_5175_relaxed.cif,-0.0014718994,-8.94747932597942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr3(NiSb2)2_gen_5175_relaxed.cif,-0.9111061,BaSr3(NiSb2)2_gen_5175,4.8,3.54400902933387
MatterGen-base,formula_BaPt7Pb10_gen_1269_relaxed.cif,-0.00017052889,-0.0067734494728482,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPt7Pb10_gen_1269_relaxed.cif,-0.26733124,BaPt7Pb10_gen_1269,5.055555555555555,2.013074547999271
MatterGen-base,formula_Ag3TeCl2_gen_1972_relaxed.cif,1.0007119,-0.0995067505574628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3TeCl2_gen_1972_relaxed.cif,-0.59283763,Ag3TeCl2_gen_1972,3.8333333333333335,0.7993052538854533
MatterGen-base,formula_AgSnHg_gen_112_relaxed.cif,1.9267201e-05,-0.2299204141179419,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgSnHg_gen_112_relaxed.cif,0.018338963,AgSnHg_gen_112,8.0,1.4142135623730951
MatterGen-base,formula_Ba2Li15Hg2_gen_3162_relaxed.cif,-0.0011840984,-8.648925978451969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Li15Hg2_gen_3162_relaxed.cif,-0.10984139,Ba2Li15Hg2_gen_3162,8.842105263157896,2.7195811963713292
MatterGen-base,formula_Ba2AgPdN_gen_10858_relaxed.cif,-0.0006179847,-7.958203519343191e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2AgPdN_gen_10858_relaxed.cif,-0.56925225,Ba2AgPdN_gen_10858,3.2,2.4000000000000004
MatterGen-base,formula_BaCd2(AsS3)2_gen_8251_relaxed.cif,0.9995061,-0.2855742509938693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCd2(AsS3)2_gen_8251_relaxed.cif,-0.94054604,BaCd2(AsS3)2_gen_8251,2.5454545454545454,2.104697618689132
MatterGen-base,formula_AsH_gen_8353_relaxed.cif,0.0031223148,-4.29931727491985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsH_gen_8353_relaxed.cif,0.011896178,AsH_gen_8353,1.0,0.0
MatterGen-base,formula_Ca(SiIr)2_gen_3668_relaxed.cif,-0.00044902787,-4.78159799177281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca(SiIr)2_gen_3668_relaxed.cif,-0.89916,Ca(SiIr)2_gen_3668,6.8,4.621688003316537
MatterGen-base,formula_BaCoGe_gen_3252_relaxed.cif,0.00081754103,-6.491396585302634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCoGe_gen_3252_relaxed.cif,-0.28959593,BaCoGe_gen_3252,2.3333333333333335,0.9428090415820634
MatterGen-base,formula_Ba2Tl4Sn3Pt_gen_1232_relaxed.cif,0.0010746568,-0.0260446150828875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Tl4Sn3Pt_gen_1232_relaxed.cif,-0.43179107,Ba2Tl4Sn3Pt_gen_1232,4.4,2.4979991993593593
MatterGen-base,formula_Ca2BiCl_gen_8466_relaxed.cif,1.0024589,-1.4771045025428486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2BiCl_gen_8466_relaxed.cif,-1.5703251,Ca2BiCl_gen_8466,5.0,0.0
MatterGen-base,formula_BaSr6Ca_gen_1681_relaxed.cif,-0.0021041445,-4.78869404465704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr6Ca_gen_1681_relaxed.cif,-0.0073854774,BaSr6Ca_gen_1681,12.0,0.0
MatterGen-base,formula_Ba2Si3Rh_gen_10558_relaxed.cif,0.00033612177,-0.1186081810340495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Si3Rh_gen_10558_relaxed.cif,-0.57648593,Ba2Si3Rh_gen_10558,6.0,4.242640687119285
MatterGen-base,formula_Ba2MoPbO6_gen_11329_relaxed.cif,0.9966111,-0.0681195714893605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2MoPbO6_gen_11329_relaxed.cif,-2.4771998,Ba2MoPbO6_gen_11329,1.9,1.2206555615733703
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MatterGen-base,formula_Ba8AsSe3I4_gen_8038_relaxed.cif,0.9990382,-9.57116069801771e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8AsSe3I4_gen_8038_relaxed.cif,-1.8348218,Ba8AsSe3I4_gen_8038,4.875,1.4523687548277813
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MatterGen-base,formula_Ag3Hg5F10_gen_3868_relaxed.cif,1.0031451,-0.0311287074013947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3Hg5F10_gen_3868_relaxed.cif,-1.4714547,Ag3Hg5F10_gen_3868,3.5,1.4240006242195884
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MatterGen-base,formula_AlTlIn2F6_gen_5817_relaxed.cif,1.0015457,-0.7551944401392907,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlTlIn2F6_gen_5817_relaxed.cif,-2.728556,AlTlIn2F6_gen_5817,2.0,1.61245154965971
MatterGen-base,formula_Ag3PO4_gen_10666_relaxed.cif,0.99993825,-0.0844906058795133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3PO4_gen_10666_relaxed.cif,-1.4398516,Ag3PO4_gen_10666,2.0,1.118033988749895
MatterGen-base,formula_BaLiSbPb2_gen_1_relaxed.cif,-0.00049519166,-0.3591797664325495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiSbPb2_gen_1_relaxed.cif,-0.5525105,BaLiSbPb2_gen_1,3.6,2.5768197453450257
MatterGen-base,formula_Ba4Au_gen_7265_relaxed.cif,-0.00041275844,-0.0204481755115372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4Au_gen_7265_relaxed.cif,-0.34095258,Ba4Au_gen_7265,2.8,2.1354156504062622
MatterGen-base,formula_Ba3NbFe2O9_gen_6278_relaxed.cif,0.9991058,-2.04150298570771e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3NbFe2O9_gen_6278_relaxed.cif,-2.6702802,Ba3NbFe2O9_gen_6278,4.8,3.9191835884530852
MatterGen-base,formula_Al4Ga5Ag2_gen_7709_relaxed.cif,-0.0004401952,-0.0187904152311071,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al4Ga5Ag2_gen_7709_relaxed.cif,-0.020580098,Al4Ga5Ag2_gen_7709,9.090909090909092,1.6762808104168887
MatterGen-base,formula_BaGaIr_gen_10652_relaxed.cif,-0.00057959557,-0.0040464535162407,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaGaIr_gen_10652_relaxed.cif,-0.5398285,BaGaIr_gen_10652,5.333333333333333,1.885618083164127
MatterGen-base,formula_AlNi2Rh_gen_8940_relaxed.cif,-0.0008234605,-1.0088003920341369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlNi2Rh_gen_8940_relaxed.cif,-0.5100796,AlNi2Rh_gen_8940,12.0,0.0
MatterGen-base,formula_BaIn4_gen_9289_relaxed.cif,-0.0011661313,-5.231246615792648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaIn4_gen_9289_relaxed.cif,-0.32232884,BaIn4_gen_9289,6.8,4.621688003316537
MatterGen-base,formula_AgAu3_gen_570_relaxed.cif,0.0005939044,-2.650326466865409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgAu3_gen_570_relaxed.cif,-0.019459441,AgAu3_gen_570,12.0,0.0
MatterGen-base,formula_BaSrDySbO6_gen_8895_relaxed.cif,0.99777985,-3.713950175727607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrDySbO6_gen_8895_relaxed.cif,-3.087907,BaSrDySbO6_gen_8895,4.2,4.354308211415448
MatterGen-base,formula_BaTl2Cd3_gen_11180_relaxed.cif,-0.0033545084,-0.0219711397233251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTl2Cd3_gen_11180_relaxed.cif,-0.25314865,BaTl2Cd3_gen_11180,6.666666666666667,3.34995854037363
MatterGen-base,formula_Be5Cu_gen_5683_relaxed.cif,-0.0015600324,-2.581676735937184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be5Cu_gen_5683_relaxed.cif,-0.021185994,Be5Cu_gen_5683,12.0,0.0
MatterGen-base,formula_Ba2PtRhN_gen_7616_relaxed.cif,5.448982e-05,-1.155804856496616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2PtRhN_gen_7616_relaxed.cif,-0.6561185,Ba2PtRhN_gen_7616,3.6,3.2000000000000006
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MatterGen-base,formula_As3F_gen_6610_relaxed.cif,0.9966513,-1.5726484233865807,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As3F_gen_6610_relaxed.cif,-0.80537903,As3F_gen_6610,2.0,1.0
MatterGen-base,formula_AgGe7_gen_9092_relaxed.cif,-0.00045742095,-0.904362614970084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgGe7_gen_9092_relaxed.cif,0.14136147,AgGe7_gen_9092,6.0,0.0
MatterGen-base,formula_Ag2H3Pd7_gen_2117_relaxed.cif,-2.3204833e-05,-2.2496678783802213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2H3Pd7_gen_2117_relaxed.cif,-0.079992235,Ag2H3Pd7_gen_2117,2.25,1.0103629710818451
MatterGen-base,formula_BPdRh_gen_8879_relaxed.cif,-0.00077112764,-2.0909035602268955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BPdRh_gen_8879_relaxed.cif,-0.055557966,BPdRh_gen_8879,5.333333333333333,1.8856180831641267
MatterGen-base,formula_AlCuRh2_gen_5497_relaxed.cif,-0.00024604425,-2.1670957790892285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlCuRh2_gen_5497_relaxed.cif,-0.55698,AlCuRh2_gen_5497,8.0,0.0
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MatterGen-base,formula_BaSnTeO6_gen_9435_relaxed.cif,0.99867535,-0.0115477009695752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSnTeO6_gen_9435_relaxed.cif,-2.2406378,BaSnTeO6_gen_9435,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Al2AgAu3_gen_9271_relaxed.cif,0.0010298938,3.792005839762041e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2AgAu3_gen_9271_relaxed.cif,-0.27115083,Al2AgAu3_gen_9271,6.333333333333333,1.7950549357115015
MatterGen-base,formula_AgTeS3_gen_839_relaxed.cif,1.0000696,-0.0170480711474241,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgTeS3_gen_839_relaxed.cif,-0.4108459,AgTeS3_gen_839,2.8,0.7483314773547882
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MatterGen-base,formula_BaCd2PbAu4_gen_1203_relaxed.cif,-3.6120415e-05,-7.187811619677249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCd2PbAu4_gen_1203_relaxed.cif,-0.3705433,BaCd2PbAu4_gen_1203,6.75,0.82915619758885
MatterGen-base,formula_Al7Rh5_gen_8239_relaxed.cif,-0.00014255941,-1.4587903630055517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al7Rh5_gen_8239_relaxed.cif,-0.86751986,Al7Rh5_gen_8239,7.0,3.0
MatterGen-base,formula_AsAu_gen_9318_relaxed.cif,0.00047126412,-0.4942087142578427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsAu_gen_9318_relaxed.cif,0.09715903,AsAu_gen_9318,6.0,0.0
MatterGen-base,formula_Ba3PbO_gen_5556_relaxed.cif,-0.0029469356,-0.0639311638709396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3PbO_gen_5556_relaxed.cif,-1.5013961,Ba3PbO_gen_5556,4.8,3.919183588453085
MatterGen-base,formula_Ag2HgTe2I_gen_779_relaxed.cif,0.99984586,-0.309039211099828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2HgTe2I_gen_779_relaxed.cif,-0.15936656,Ag2HgTe2I_gen_779,3.6666666666666665,1.4907119849998596
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MatterGen-base,formula_AgHg4_gen_3860_relaxed.cif,-0.0004382059,-3.387800382122178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgHg4_gen_3860_relaxed.cif,0.03496696,AgHg4_gen_3860,3.2,2.4
MatterGen-base,formula_BaLaMgHg_gen_3206_relaxed.cif,0.00050201267,-9.690870490112565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLaMgHg_gen_3206_relaxed.cif,-0.24730201,BaLaMgHg_gen_3206,8.0,0.0
MatterGen-base,formula_BaTaS3_gen_611_relaxed.cif,0.0021698624,-5.2395393264384185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTaS3_gen_611_relaxed.cif,-1.8479125,BaTaS3_gen_611,4.8,3.919183588453085
MatterGen-base,formula_BaRuO3_gen_1770_relaxed.cif,-0.0007772073,-1.181772193479271e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaRuO3_gen_1770_relaxed.cif,-2.171466,BaRuO3_gen_1770,4.8,3.919183588453085
MatterGen-base,formula_Ba(SrHg3)2_gen_6598_relaxed.cif,-0.001136668,-3.490234865882426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(SrHg3)2_gen_6598_relaxed.cif,-0.5179803,Ba(SrHg3)2_gen_6598,5.111111111111111,3.9845380171202462
MatterGen-base,formula_Ba3Nd(SnPt2)2_gen_4851_relaxed.cif,0.00025042892,-0.6414018623101339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Nd(SnPt2)2_gen_4851_relaxed.cif,-0.8331485,Ba3Nd(SnPt2)2_gen_4851,4.6,2.576819745345025
MatterGen-base,formula_Ba6CaTl2_gen_8845_relaxed.cif,-0.0023435801,-0.0040618001903149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6CaTl2_gen_8845_relaxed.cif,-0.21269551,Ba6CaTl2_gen_8845,2.888888888888889,1.3698697784375504
MatterGen-base,formula_Ba(Na2P)2_gen_7902_relaxed.cif,1.0003885,-1.2038319921003808e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(Na2P)2_gen_7902_relaxed.cif,-0.511291,Ba(Na2P)2_gen_7902,6.857142857142857,4.085814184592883
MatterGen-base,formula_Be(BRh3)2_gen_8842_relaxed.cif,-0.0018122457,-1.1893253426511228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be(BRh3)2_gen_8842_relaxed.cif,-0.34360802,Be(BRh3)2_gen_8842,3.3333333333333335,1.855921454276674
MatterGen-base,formula_Ba2CdBi4Pb3_gen_1104_relaxed.cif,-0.00037628412,-0.2343485078949637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CdBi4Pb3_gen_1104_relaxed.cif,-0.36130667,Ba2CdBi4Pb3_gen_1104,6.0,1.6733200530681511
MatterGen-base,formula_Ba6P2AuI3_gen_1283_relaxed.cif,0.996199,-6.94621712298056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6P2AuI3_gen_1283_relaxed.cif,-1.4075435,Ba6P2AuI3_gen_1283,4.5,1.5
MatterGen-base,formula_BiHPd2Pt_gen_4408_relaxed.cif,-0.0011967532,-0.2902626456477957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiHPd2Pt_gen_4408_relaxed.cif,-0.2601562,BiHPd2Pt_gen_4408,3.4,4.800000000000001
MatterGen-base,formula_BaBeSiAu3_gen_3957_relaxed.cif,0.00024312735,-8.177908283708559e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaBeSiAu3_gen_3957_relaxed.cif,-0.4637847,BaBeSiAu3_gen_3957,4.166666666666667,1.5723301886761005
MatterGen-base,formula_BaCu3Sb_gen_1439_relaxed.cif,-0.00042130798,-0.6564291687470354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCu3Sb_gen_1439_relaxed.cif,-0.37875235,BaCu3Sb_gen_1439,6.8,4.621688003316537
MatterGen-base,formula_Ca2Dy5HoTe8_gen_3936_relaxed.cif,0.9994093,-7.272049022207541e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Dy5HoTe8_gen_3936_relaxed.cif,-1.5606791,Ca2Dy5HoTe8_gen_3936,6.0,0.0
MatterGen-base,formula_Ba4Pd2PtO8_gen_10333_relaxed.cif,0.0037752688,-2.2567332445729216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4Pd2PtO8_gen_10333_relaxed.cif,-2.0520403,Ba4Pd2PtO8_gen_10333,3.6,2.154065922853802
MatterGen-base,formula_Ba12HgIr3Au2_gen_5237_relaxed.cif,0.00013905019,-0.0071399190141651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba12HgIr3Au2_gen_5237_relaxed.cif,-0.30412543,Ba12HgIr3Au2_gen_5237,3.5555555555555554,1.8324913891634047
MatterGen-base,formula_AlZn_gen_10000_relaxed.cif,0.00095660985,-4.6007456981684494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlZn_gen_10000_relaxed.cif,-0.005993739,AlZn_gen_10000,12.0,0.0
MatterGen-base,formula_Ba5Sr5Ca3_gen_1006_relaxed.cif,-0.0022183247,-7.05441021729004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5Sr5Ca3_gen_1006_relaxed.cif,-0.0097423345,Ba5Sr5Ca3_gen_1006,10.692307692307692,0.910166120476864
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MatterGen-base,formula_Ba4YHo(BiS5)2_gen_3369_relaxed.cif,1.0010552,-0.0445492602715095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4YHo(BiS5)2_gen_3369_relaxed.cif,-1.9613942,Ba4YHo(BiS5)2_gen_3369,3.888888888888889,2.1829869671542776
MatterGen-base,formula_Ag2Te2S3Cl5_gen_1700_relaxed.cif,0.99963737,-0.0901581846346319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2Te2S3Cl5_gen_1700_relaxed.cif,-0.69734037,Ag2Te2S3Cl5_gen_1700,2.0833333333333335,1.114924013354971
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MatterGen-base,formula_AlZnC_gen_2638_relaxed.cif,0.001193013,-1.7223617742578977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlZnC_gen_2638_relaxed.cif,0.10400024,AlZnC_gen_2638,3.3333333333333335,2.0548046676563256
MatterGen-base,formula_AlHgSbSe_gen_8515_relaxed.cif,0.0017271861,-0.1058339107026543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlHgSbSe_gen_8515_relaxed.cif,-0.4436709,AlHgSbSe_gen_8515,2.5,1.5
MatterGen-base,formula_Ag5Sb2TeSe8_gen_8548_relaxed.cif,0.0006617494,-0.5600135964642479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag5Sb2TeSe8_gen_8548_relaxed.cif,-0.17667337,Ag5Sb2TeSe8_gen_8548,3.6875,0.7680128579652817
MatterGen-base,formula_BaSr4Tl5_gen_11820_relaxed.cif,-0.002323527,-5.8371587649276673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr4Tl5_gen_11820_relaxed.cif,-0.40299326,BaSr4Tl5_gen_11820,8.0,0.0
MatterGen-base,formula_BaCuAs_gen_11464_relaxed.cif,-0.00029499084,-0.0287078748452893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCuAs_gen_11464_relaxed.cif,-0.73235464,BaCuAs_gen_11464,5.333333333333333,4.714045207910317
MatterGen-base,formula_BaCd2Au_gen_9722_relaxed.cif,-0.0015698299,-0.4390127447257472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCd2Au_gen_9722_relaxed.cif,-0.4649325,BaCd2Au_gen_9722,5.25,2.277608394786075
MatterGen-base,formula_BaCaZnCu_gen_4567_relaxed.cif,-0.00233192,-0.0282713942051871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCaZnCu_gen_4567_relaxed.cif,-0.18591845,BaCaZnCu_gen_4567,4.5,1.5
MatterGen-base,formula_Ag2Sn_gen_7912_relaxed.cif,-0.000652764,-0.6445890327994815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2Sn_gen_7912_relaxed.cif,0.034028098,Ag2Sn_gen_7912,9.333333333333334,4.714045207910316
MatterGen-base,formula_Ba2CaNi2_gen_10135_relaxed.cif,-0.0016510859,-0.5909222710457399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CaNi2_gen_10135_relaxed.cif,0.05117421,Ba2CaNi2_gen_10135,3.6,2.244994432064365
MatterGen-base,formula_BaSc(GaPt)2_gen_11489_relaxed.cif,-0.001329083,-8.45422623529613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSc(GaPt)2_gen_11489_relaxed.cif,-0.95254827,BaSc(GaPt)2_gen_11489,6.0,4.242640687119285
MatterGen-base,formula_Ba6Ir2Pt_gen_11821_relaxed.cif,-0.00023881346,-2.402834695202441e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6Ir2Pt_gen_11821_relaxed.cif,-0.15702815,Ba6Ir2Pt_gen_11821,4.0,1.4142135623730951
MatterGen-base,formula_Al3GaRh2_gen_11982_relaxed.cif,-0.00010887161,3.987005271787776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3GaRh2_gen_11982_relaxed.cif,-0.78174603,Al3GaRh2_gen_11982,9.0,0.5773502691896257
MatterGen-base,formula_AlGe2AsSe5_gen_11208_relaxed.cif,1.0003127,-0.7929292056802245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlGe2AsSe5_gen_11208_relaxed.cif,-0.47235224,AlGe2AsSe5_gen_11208,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_Ba2Cu3Ag3P4_gen_6848_relaxed.cif,0.0016628392,-0.0308258274818072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Cu3Ag3P4_gen_6848_relaxed.cif,-0.44843084,Ba2Cu3Ag3P4_gen_6848,4.333333333333333,3.2489314482696545
MatterGen-base,formula_Ba(CuAu)2_gen_5731_relaxed.cif,-0.00026603416,-5.910609525227452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(CuAu)2_gen_5731_relaxed.cif,-0.38932574,Ba(CuAu)2_gen_5731,7.2,5.418486873657627
MatterGen-base,formula_Ag2Pd2F11_gen_9297_relaxed.cif,0.99801123,-0.9568277154228844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2Pd2F11_gen_9297_relaxed.cif,-1.5611154,Ag2Pd2F11_gen_9297,2.1333333333333333,1.8208667044996887
MatterGen-base,formula_Ca2Ho(ReN3)2_gen_5181_relaxed.cif,0.99830365,-2.243483233561845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Ho(ReN3)2_gen_5181_relaxed.cif,-0.9694904,Ca2Ho(ReN3)2_gen_5181,2.727272727272727,1.7627926754241197
MatterGen-base,formula_Ba3Sc5VO11_gen_7757_relaxed.cif,1.0007658,-0.15597933856547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Sc5VO11_gen_7757_relaxed.cif,-3.4672394,Ba3Sc5VO11_gen_7757,3.35,1.194780314534852
MatterGen-base,formula_BaAl2Ga3_gen_3185_relaxed.cif,-0.00095917284,-1.072657691796714,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaAl2Ga3_gen_3185_relaxed.cif,-0.32161397,BaAl2Ga3_gen_3185,7.333333333333333,3.8151743807531995
MatterGen-base,formula_Ba8TlPd3I4_gen_10654_relaxed.cif,0.9979516,-0.4148821440912869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8TlPd3I4_gen_10654_relaxed.cif,-1.0837969,Ba8TlPd3I4_gen_10654,4.5,1.5
MatterGen-base,formula_BaS17_gen_8049_relaxed.cif,1.001016,-0.0929376771090434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaS17_gen_8049_relaxed.cif,-0.65546143,BaS17_gen_8049,2.0555555555555554,1.2680791345014808
MatterGen-base,formula_BaLiIn13Sn5_gen_3749_relaxed.cif,0.0008764118,-0.04949192943289,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiIn13Sn5_gen_3749_relaxed.cif,-0.16408908,BaLiIn13Sn5_gen_3749,6.5,1.396424004376894
MatterGen-base,formula_BaNaLiAg_gen_11581_relaxed.cif,0.0024863183,-1.9542372594187425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNaLiAg_gen_11581_relaxed.cif,-0.17879292,BaNaLiAg_gen_11581,5.25,2.165063509461097
MatterGen-base,formula_BaWN3_gen_4019_relaxed.cif,0.00044355541,-3.231934480143557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaWN3_gen_4019_relaxed.cif,-0.7341962,BaWN3_gen_4019,3.2,2.638181191654584
MatterGen-base,formula_Ba2MgTl2_gen_5224_relaxed.cif,-0.0029104017,-6.40973416986402e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2MgTl2_gen_5224_relaxed.cif,-0.28602508,Ba2MgTl2_gen_5224,4.0,1.7888543819998317
MatterGen-base,formula_Ba2SrMg_gen_1960_relaxed.cif,-0.001895979,-4.4878083036630135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SrMg_gen_1960_relaxed.cif,-0.06894303,Ba2SrMg_gen_1960,8.0,0.0
MatterGen-base,formula_AgIr_gen_1171_relaxed.cif,-0.0005833283,-5.7307145519113024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgIr_gen_1171_relaxed.cif,0.059357002,AgIr_gen_1171,12.0,0.0
MatterGen-base,formula_AlAg2_gen_10618_relaxed.cif,0.00010930374,-1.172334677075682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlAg2_gen_10618_relaxed.cif,-0.050091445,AlAg2_gen_10618,11.333333333333334,0.9428090415820632
MatterGen-base,formula_BaMnBr4_gen_7686_relaxed.cif,0.99854064,-5.1456763350050834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaMnBr4_gen_7686_relaxed.cif,-1.6926379,BaMnBr4_gen_7686,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_BaCaCuCl5_gen_11955_relaxed.cif,1.0017146,-0.4561834654790868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCaCuCl5_gen_11955_relaxed.cif,-2.2697566,BaCaCuCl5_gen_11955,2.6875,2.1130176880471208
MatterGen-base,formula_Al2CuO4_gen_10954_relaxed.cif,-0.000876151,-9.962110456996137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2CuO4_gen_10954_relaxed.cif,-2.7270105,Al2CuO4_gen_10954,4.571428571428571,0.9035079029052514
MatterGen-base,formula_Ba2Sn(HgO3)2_gen_6709_relaxed.cif,0.0027263574,-3.3501263544899222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sn(HgO3)2_gen_6709_relaxed.cif,-1.8272183,Ba2Sn(HgO3)2_gen_6709,3.0,2.088931871468374
MatterGen-base,formula_As_gen_1213_relaxed.cif,-0.00047291443,-0.1562794935495172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As_gen_1213_relaxed.cif,0.09313476,As_gen_1213,3.3333333333333335,0.4714045207910317
MatterGen-base,formula_BaLi3(In2P)2_gen_11389_relaxed.cif,-0.00078552216,-0.0945796127166228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLi3(In2P)2_gen_11389_relaxed.cif,-0.51282895,BaLi3(In2P)2_gen_11389,6.0,2.9664793948382653
MatterGen-base,formula_B2O3_gen_10177_relaxed.cif,1.0020607,-1.7705104700567444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_B2O3_gen_10177_relaxed.cif,-2.8490093,B2O3_gen_10177,2.4,0.48989794855663565
MatterGen-base,formula_BaNaSr5_gen_896_relaxed.cif,-0.0018210784,-8.332884572891302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNaSr5_gen_896_relaxed.cif,-0.028514653,BaNaSr5_gen_896,12.0,0.0
MatterGen-base,formula_Ba2LiIn_gen_11752_relaxed.cif,-0.0025774688,-0.3331898757795626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiIn_gen_11752_relaxed.cif,-0.26770392,Ba2LiIn_gen_11752,4.5,1.5
MatterGen-base,formula_Al(FeH)2_gen_2504_relaxed.cif,-0.0014475025,-3.082695326524627e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al(FeH)2_gen_2504_relaxed.cif,-0.24108064,Al(FeH)2_gen_2504,6.4,4.800000000000001
MatterGen-base,formula_Ba4P2F3_gen_2467_relaxed.cif,1.001725,-0.051909018473934,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4P2F3_gen_2467_relaxed.cif,-2.5943742,Ba4P2F3_gen_2467,3.3333333333333335,1.0540925533894598
MatterGen-base,formula_BaBiS2F_gen_9837_relaxed.cif,1.0000913,-1.0640720160022354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaBiS2F_gen_9837_relaxed.cif,-2.0452495,BaBiS2F_gen_9837,1.9,0.8306623862918074
MatterGen-base,formula_Ba2Hg4Pd_gen_11521_relaxed.cif,0.0007148832,-0.1441123731527902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Hg4Pd_gen_11521_relaxed.cif,-0.49291173,Ba2Hg4Pd_gen_11521,5.0,4.27617987059879
MatterGen-base,formula_Ag6HgAu_gen_2547_relaxed.cif,6.4738095e-05,-6.084002701743e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag6HgAu_gen_2547_relaxed.cif,0.008198068,Ag6HgAu_gen_2547,12.0,0.0
MatterGen-base,formula_Ba2Zn3Ga4_gen_639_relaxed.cif,-0.0014138967,-0.0125494071285938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Zn3Ga4_gen_639_relaxed.cif,-0.37299985,Ba2Zn3Ga4_gen_639,6.222222222222222,3.154459903684087
MatterGen-base,formula_Ba2Zn3Sb4Au_gen_9996_relaxed.cif,-0.0023353472,-0.0359804036297749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Zn3Sb4Au_gen_9996_relaxed.cif,-0.57395196,Ba2Zn3Sb4Au_gen_9996,7.2,5.418486873657627
MatterGen-base,formula_Bi2Au3I13_gen_11948_relaxed.cif,1.0005898,-0.0688989911174939,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi2Au3I13_gen_11948_relaxed.cif,-0.5569843,Bi2Au3I13_gen_11948,1.6111111111111112,1.0076865081787252
MatterGen-base,formula_BaZnF4_gen_2818_relaxed.cif,1.0007313,-1.8977938182052816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZnF4_gen_2818_relaxed.cif,-3.352833,BaZnF4_gen_2818,2.6666666666666665,2.4267032964268394
MatterGen-base,formula_BaSn3Hg_gen_9412_relaxed.cif,-0.00037742406,-0.05296086334992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSn3Hg_gen_9412_relaxed.cif,-0.3827026,BaSn3Hg_gen_9412,6.8,4.621688003316537
MatterGen-base,formula_AlVCu_gen_5245_relaxed.cif,9.825453e-05,-0.0588923373425318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlVCu_gen_5245_relaxed.cif,-0.15471926,AlVCu_gen_5245,12.0,0.0
MatterGen-base,formula_AlSi3_gen_3943_relaxed.cif,-0.00016224012,-2.307747987569516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlSi3_gen_3943_relaxed.cif,0.35982266,AlSi3_gen_3943,12.0,0.0
MatterGen-base,formula_Ba4V4N7O3_gen_4380_relaxed.cif,0.9989164,-0.4841450611680377,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4V4N7O3_gen_4380_relaxed.cif,-1.6516004,Ba4V4N7O3_gen_4380,2.7222222222222223,1.789026909789402
MatterGen-base,formula_BaSr(LiCa)2_gen_4136_relaxed.cif,-0.0032551065,-3.7808590461494576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr(LiCa)2_gen_4136_relaxed.cif,-0.018101543,BaSr(LiCa)2_gen_4136,5.0,1.4142135623730951
MatterGen-base,formula_Be2Nb2AlNi5_gen_4797_relaxed.cif,-0.0005255565,-1.836611925985212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2Nb2AlNi5_gen_4797_relaxed.cif,-0.43592387,Be2Nb2AlNi5_gen_4797,4.2,2.039607805437114
MatterGen-base,formula_Ba2Li2CaDyCl12_gen_5253_relaxed.cif,1.0013881,-0.5778240849826295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Li2CaDyCl12_gen_5253_relaxed.cif,-2.6309133,Ba2Li2CaDyCl12_gen_5253,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_AlHPd3_gen_2262_relaxed.cif,-3.393367e-05,3.627662776900166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlHPd3_gen_2262_relaxed.cif,-0.5522641,AlHPd3_gen_2262,3.2,2.638181191654584
MatterGen-base,formula_BaSr2Pt_gen_4157_relaxed.cif,-0.0007504821,-5.1794786748530175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr2Pt_gen_4157_relaxed.cif,-0.5742654,BaSr2Pt_gen_4157,6.0,3.6742346141747673
MatterGen-base,formula_B7CO12_gen_6126_relaxed.cif,1.0001681,-3.9067405982783017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_B7CO12_gen_6126_relaxed.cif,-2.560323,B7CO12_gen_6126,2.4,0.48989794855663565
MatterGen-base,formula_Ba3Ag_gen_6869_relaxed.cif,-0.0011894405,-8.560602011635318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Ag_gen_6869_relaxed.cif,-0.2282152,Ba3Ag_gen_6869,6.0,3.6742346141747673
MatterGen-base,formula_Ba4InHg3_gen_301_relaxed.cif,-0.0007684529,-6.696569933812426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4InHg3_gen_301_relaxed.cif,-0.4849683,Ba4InHg3_gen_301,8.0,0.0
MatterGen-base,formula_BaSmMnSe3_gen_6584_relaxed.cif,0.004465066,-0.6342843060875272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSmMnSe3_gen_6584_relaxed.cif,-1.6907713,BaSmMnSe3_gen_6584,3.3333333333333335,2.1343747458109497
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MatterGen-base,formula_BaSrTl_gen_21_relaxed.cif,-0.0029111505,-0.0178893491330211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrTl_gen_21_relaxed.cif,-0.30606338,BaSrTl_gen_21,5.666666666666667,1.699673171197595
MatterGen-base,formula_BeAlHOs2_gen_4842_relaxed.cif,0.00076109543,-0.0702309705122484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeAlHOs2_gen_4842_relaxed.cif,-0.2006651,BeAlHOs2_gen_4842,1.4,0.8
MatterGen-base,formula_Ba4Bi3_gen_5547_relaxed.cif,-0.00055490434,-0.3616052919331625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4Bi3_gen_5547_relaxed.cif,-0.9131799,Ba4Bi3_gen_5547,3.2857142857142856,1.8294640678379568
MatterGen-base,formula_Ba3RhAu_gen_3356_relaxed.cif,0.0005968213,-7.201916502531258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3RhAu_gen_3356_relaxed.cif,-0.4345329,Ba3RhAu_gen_3356,4.2,1.9390719429665317
MatterGen-base,formula_AlCdPb2_gen_5809_relaxed.cif,0.0002220422,-1.0537305919608688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlCdPb2_gen_5809_relaxed.cif,0.04060355,AlCdPb2_gen_5809,8.0,2.8284271247461903
MatterGen-base,formula_AgHg3(RhCl6)2_gen_5756_relaxed.cif,1.0014304,-1.496818793665914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgHg3(RhCl6)2_gen_5756_relaxed.cif,-0.9348794,AgHg3(RhCl6)2_gen_5756,2.5555555555555554,1.5355861067872503
MatterGen-base,formula_BaZnInPd2_gen_5856_relaxed.cif,-0.00053188205,-5.7417124376485343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZnInPd2_gen_5856_relaxed.cif,-0.5877157,BaZnInPd2_gen_5856,5.2,1.3266499161421599
MatterGen-base,formula_Ag2P6Au_gen_3923_relaxed.cif,1.0015332,-1.355400957345996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2P6Au_gen_3923_relaxed.cif,-0.012945563,Ag2P6Au_gen_3923,2.6666666666666665,0.4714045207910317
MatterGen-base,formula_Ba3Sr3Li3Al_gen_1708_relaxed.cif,-0.0032956898,-2.5932500041742195,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Sr3Li3Al_gen_1708_relaxed.cif,-0.008281767,Ba3Sr3Li3Al_gen_1708,4.8,2.1354156504062622
MatterGen-base,formula_Ba4SrAu_gen_1326_relaxed.cif,-0.000622049,-6.471219767416164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4SrAu_gen_1326_relaxed.cif,-0.31452477,Ba4SrAu_gen_1326,3.6666666666666665,3.771236166328254
MatterGen-base,formula_AlZnAg2Sn_gen_9227_relaxed.cif,-0.00020419061,-0.0311730286460343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlZnAg2Sn_gen_9227_relaxed.cif,-0.01900573,AlZnAg2Sn_gen_9227,7.6,2.5768197453450252
MatterGen-base,formula_BaLa(CdIn)2_gen_8600_relaxed.cif,-0.00067299604,-7.982241589484578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLa(CdIn)2_gen_8600_relaxed.cif,-0.44239813,BaLa(CdIn)2_gen_8600,4.0,1.8257418583505538
MatterGen-base,formula_AgPdF6_gen_4947_relaxed.cif,0.9996666,-1.4777520770594617,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgPdF6_gen_4947_relaxed.cif,-1.5378686,AgPdF6_gen_4947,2.0,1.8027756377319946
MatterGen-base,formula_BaLiCdO3_gen_6951_relaxed.cif,0.44027784,-0.6314452050349454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiCdO3_gen_6951_relaxed.cif,-1.9123095,BaLiCdO3_gen_6951,4.5,2.0615528128088303
MatterGen-base,formula_BaCoAgCl6_gen_61_relaxed.cif,0.99961674,-0.0107091373763935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCoAgCl6_gen_61_relaxed.cif,-1.5666969,BaCoAgCl6_gen_61,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_B6W5_gen_3819_relaxed.cif,0.001140859,-2.13678460150598e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_B6W5_gen_3819_relaxed.cif,-0.35619485,B6W5_gen_3819,4.909090909090909,3.1465578727048693
MatterGen-base,formula_Al3Sn2P2O13_gen_11136_relaxed.cif,1.0007905,-0.3477819799637108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3Sn2P2O13_gen_11136_relaxed.cif,-2.6322968,Al3Sn2P2O13_gen_11136,2.2,1.2083045973594573
MatterGen-base,formula_BeAlCoCu_gen_2067_relaxed.cif,-0.0005821958,-1.2305182626215253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeAlCoCu_gen_2067_relaxed.cif,-0.30861896,BeAlCoCu_gen_2067,8.0,0.0
MatterGen-base,formula_BaSr2CaPd_gen_4163_relaxed.cif,-0.0010587126,-7.641628359231028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr2CaPd_gen_4163_relaxed.cif,-0.38082635,BaSr2CaPd_gen_4163,4.8,3.919183588453085
MatterGen-base,formula_AlZn2Rh_gen_5185_relaxed.cif,-0.0014072098,-1.876361511402784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlZn2Rh_gen_5185_relaxed.cif,-0.4731474,AlZn2Rh_gen_5185,12.0,0.0
MatterGen-base,formula_Be2Ga13Rh5_gen_8321_relaxed.cif,4.326552e-05,-0.0134268143024734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2Ga13Rh5_gen_8321_relaxed.cif,-0.4591634,Be2Ga13Rh5_gen_8321,5.0,2.449489742783178
MatterGen-base,formula_Ba4InHgPt_gen_1503_relaxed.cif,0.00018654764,-9.177916958340257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4InHgPt_gen_1503_relaxed.cif,-0.54099625,Ba4InHgPt_gen_1503,2.857142857142857,2.356060357495806
MatterGen-base,formula_Ca(GePd)2_gen_2072_relaxed.cif,0.0004727915,-1.0342826638755589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca(GePd)2_gen_2072_relaxed.cif,-0.70645666,Ca(GePd)2_gen_2072,6.8,4.621688003316537
MatterGen-base,formula_BaCaAl2Au5_gen_4343_relaxed.cif,0.0005087368,-1.241675727628513,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCaAl2Au5_gen_4343_relaxed.cif,-0.6587471,BaCaAl2Au5_gen_4343,5.777777777777778,4.236816881097248
MatterGen-base,formula_Ba2Pr2N3_gen_3650_relaxed.cif,1.0010512,-0.0460919587083617,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Pr2N3_gen_3650_relaxed.cif,-0.97611916,Ba2Pr2N3_gen_3650,3.2857142857142856,1.385051387833237
MatterGen-base,formula_Ba4LaDy3Te8_gen_1413_relaxed.cif,0.99933803,-5.501691607530539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4LaDy3Te8_gen_1413_relaxed.cif,-1.7387478,Ba4LaDy3Te8_gen_1413,4.875,1.165922381636102
MatterGen-base,formula_BeHgBr2_gen_2972_relaxed.cif,-0.00054621324,-0.2473971944764507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeHgBr2_gen_2972_relaxed.cif,-0.6850182,BeHgBr2_gen_2972,3.0,1.0
MatterGen-base,formula_Ba2Li3Tl4In_gen_6050_relaxed.cif,-0.002611436,-0.0130289351058716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Li3Tl4In_gen_6050_relaxed.cif,-0.3264838,Ba2Li3Tl4In_gen_6050,6.8,4.621688003316537
MatterGen-base,formula_Ba7Cd6P7_gen_9818_relaxed.cif,0.99991035,-0.0908532552062798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba7Cd6P7_gen_9818_relaxed.cif,-0.7599826,Ba7Cd6P7_gen_9818,3.5,1.5329709716755893
MatterGen-base,formula_AlZnAg2_gen_1263_relaxed.cif,8.292496e-05,-0.6692022858928941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlZnAg2_gen_1263_relaxed.cif,-0.0807601,AlZnAg2_gen_1263,12.0,0.0
MatterGen-base,formula_BaMgTl2Pb_gen_3616_relaxed.cif,-0.00046634302,-0.2603247491223999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaMgTl2Pb_gen_3616_relaxed.cif,-0.26746264,BaMgTl2Pb_gen_3616,6.8,4.621688003316537
MatterGen-base,formula_Ba(Na2Li)4_gen_5777_relaxed.cif,0.0008959435,-1.3107782858313908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(Na2Li)4_gen_5777_relaxed.cif,0.05464217,Ba(Na2Li)4_gen_5777,9.846153846153847,3.0343204497409264
MatterGen-base,formula_Be2Pt3_gen_10465_relaxed.cif,-0.0018491969,-0.0087453407682305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2Pt3_gen_10465_relaxed.cif,-0.68520033,Be2Pt3_gen_10465,5.2,3.059411708155671
MatterGen-base,formula_Ba2Zn4Ag3Hg_gen_9326_relaxed.cif,-0.00065062195,-0.1521409731471235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Zn4Ag3Hg_gen_9326_relaxed.cif,-0.27250764,Ba2Zn4Ag3Hg_gen_9326,7.0,5.019960159204453
MatterGen-base,formula_BTe2Mo2WS6_gen_9570_relaxed.cif,0.10361083,-1.8412838945231111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BTe2Mo2WS6_gen_9570_relaxed.cif,-0.87259066,BTe2Mo2WS6_gen_9570,3.4166666666666665,1.6562172428626494
MatterGen-base,formula_Ba2Tl3Cd4Sn_gen_5741_relaxed.cif,-0.0020412393,-2.3052426120662216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Tl3Cd4Sn_gen_5741_relaxed.cif,-0.31356663,Ba2Tl3Cd4Sn_gen_5741,6.8,4.621688003316537
MatterGen-base,formula_Al2Cr_gen_3944_relaxed.cif,0.0017193258,-1.795249492768684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Cr_gen_3944_relaxed.cif,-0.04638332,Al2Cr_gen_3944,8.666666666666666,0.4714045207910317
MatterGen-base,formula_BaLa2Tl9_gen_11859_relaxed.cif,-0.00045219436,-0.403181703756589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLa2Tl9_gen_11859_relaxed.cif,-0.30764192,BaLa2Tl9_gen_11859,7.0,3.2914029430219167
MatterGen-base,formula_Ba2Ga2AsAu2_gen_5761_relaxed.cif,0.00060224533,-0.9541882337652244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Ga2AsAu2_gen_5761_relaxed.cif,-0.75200176,Ba2Ga2AsAu2_gen_5761,4.285714285714286,1.2777531299998797
MatterGen-base,formula_Ba5Ca2_gen_934_relaxed.cif,-0.0019793548,-9.01912777492974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5Ca2_gen_934_relaxed.cif,-0.02958338,Ba5Ca2_gen_934,7.714285714285714,1.1605769149479943
MatterGen-base,formula_Ba2Bi2Pb_gen_6882_relaxed.cif,-8.910149e-05,-6.181162406964266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Bi2Pb_gen_6882_relaxed.cif,-0.7599093,Ba2Bi2Pb_gen_6882,6.8,1.9390719429665317
MatterGen-base,formula_Ba8Te4PBr3_gen_2681_relaxed.cif,0.99967515,-6.624701099033931e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8Te4PBr3_gen_2681_relaxed.cif,-1.8524492,Ba8Te4PBr3_gen_2681,6.0,0.0
MatterGen-base,formula_BaS_gen_10834_relaxed.cif,0.9983101,-9.04102599631773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaS_gen_10834_relaxed.cif,-2.322016,BaS_gen_10834,6.0,0.0
MatterGen-base,formula_Ba3Zn2In3_gen_4340_relaxed.cif,-0.0012640283,-8.826904974117552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Zn2In3_gen_4340_relaxed.cif,-0.35279644,Ba3Zn2In3_gen_4340,5.25,2.331844763272204
MatterGen-base,formula_Ba3AuSeI_gen_8524_relaxed.cif,0.9946091,-6.850898766249365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3AuSeI_gen_8524_relaxed.cif,-1.5286838,Ba3AuSeI_gen_8524,5.333333333333333,0.9428090415820634
MatterGen-base,formula_Ca2H9I7_gen_9707_relaxed.cif,0.9993304,-0.0392004570725253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2H9I7_gen_9707_relaxed.cif,-0.82415795,Ca2H9I7_gen_9707,1.8888888888888888,1.5234788000891208
MatterGen-base,formula_BaSrO2_gen_4636_relaxed.cif,1.0047547,-2.079879332165182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrO2_gen_4636_relaxed.cif,-2.9165072,BaSrO2_gen_4636,6.0,0.0
MatterGen-base,formula_Ba3BiTeSe_gen_8143_relaxed.cif,0.9993429,-0.1753223866589325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3BiTeSe_gen_8143_relaxed.cif,-1.6725243,Ba3BiTeSe_gen_8143,6.0,0.5773502691896257
MatterGen-base,formula_BaLa3CrSb2O5_gen_2698_relaxed.cif,0.002954647,-0.6168784163424882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLa3CrSb2O5_gen_2698_relaxed.cif,-2.642072,BaLa3CrSb2O5_gen_2698,4.833333333333333,2.6087459737497545
MatterGen-base,formula_BaLi(CuAu)2_gen_144_relaxed.cif,-0.0018166192,-7.786794592598959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLi(CuAu)2_gen_144_relaxed.cif,-0.4045611,BaLi(CuAu)2_gen_144,7.0,4.281744192888376
MatterGen-base,formula_Ca(SiPt)2_gen_1591_relaxed.cif,-0.0005422868,-6.940163248070827e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca(SiPt)2_gen_1591_relaxed.cif,-0.9226799,Ca(SiPt)2_gen_1591,6.4,4.800000000000001
MatterGen-base,formula_Ca2CCl_gen_9832_relaxed.cif,1.0025827,-1.7084060379417542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2CCl_gen_9832_relaxed.cif,-0.87760913,Ca2CCl_gen_9832,4.5,1.5
MatterGen-base,formula_BaIn2BPd6_gen_7442_relaxed.cif,-0.001185678,-1.4458708858970378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaIn2BPd6_gen_7442_relaxed.cif,-0.49358332,BaIn2BPd6_gen_7442,4.3,2.9342801502242417
MatterGen-base,formula_Ba2Bi_gen_6891_relaxed.cif,-0.0011210404,-0.9413512459788964,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Bi_gen_6891_relaxed.cif,-0.72705483,Ba2Bi_gen_6891,8.0,4.242640687119285
MatterGen-base,formula_BeAlAu2_gen_5012_relaxed.cif,0.0005252063,-0.9325020451667416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeAlAu2_gen_5012_relaxed.cif,-0.2813786,BeAlAu2_gen_5012,8.0,0.0
MatterGen-base,formula_BaZn6Pd_gen_1475_relaxed.cif,-0.00058984756,-1.0943988071002304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZn6Pd_gen_1475_relaxed.cif,-0.32031173,BaZn6Pd_gen_1475,6.75,3.6314597615834874
MatterGen-base,formula_Ba2LiSb_gen_4806_relaxed.cif,0.00078790635,-7.5225882119674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiSb_gen_4806_relaxed.cif,-0.7656665,Ba2LiSb_gen_4806,4.25,2.277608394786075
MatterGen-base,formula_BeFe6Rh13_gen_1446_relaxed.cif,-0.0008266941,-0.7401281904869794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeFe6Rh13_gen_1446_relaxed.cif,-0.005719945,BeFe6Rh13_gen_1446,7.0,2.1213203435596424
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MatterGen-base,formula_Ba8Hg4HPt2Rh_gen_3133_relaxed.cif,0.00040287524,-0.3232347160349222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8Hg4HPt2Rh_gen_3133_relaxed.cif,-0.5530553,Ba8Hg4HPt2Rh_gen_3133,4.0,1.8371173070873836
MatterGen-base,formula_Ba(Tl3Hg)2_gen_3241_relaxed.cif,0.0006506443,-7.702012140262594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(Tl3Hg)2_gen_3241_relaxed.cif,-0.16667403,Ba(Tl3Hg)2_gen_3241,5.555555555555555,3.9471821485181358
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MatterGen-base,formula_BaSrSe2_gen_3066_relaxed.cif,0.9992074,-4.1456416063883785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrSe2_gen_3066_relaxed.cif,-2.1222315,BaSrSe2_gen_3066,6.0,0.0
MatterGen-base,formula_As3P_gen_6409_relaxed.cif,-7.462129e-05,-0.0360540538627343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As3P_gen_6409_relaxed.cif,0.09051356,As3P_gen_6409,3.0,0.0
MatterGen-base,formula_BeCu2Pt_gen_8594_relaxed.cif,-0.0004274398,-0.056346896403072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeCu2Pt_gen_8594_relaxed.cif,-0.28244418,BeCu2Pt_gen_8594,5.5,2.5
MatterGen-base,formula_AlVCuIr_gen_7537_relaxed.cif,-0.00058256835,-1.2659961043954977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlVCuIr_gen_7537_relaxed.cif,-0.4520422,AlVCuIr_gen_7537,8.0,0.0
MatterGen-base,formula_Ba2PdI_gen_3073_relaxed.cif,0.0015107803,-0.0124482768646107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2PdI_gen_3073_relaxed.cif,-1.1020466,Ba2PdI_gen_3073,4.5,1.5
MatterGen-base,formula_BiCl5_gen_5508_relaxed.cif,1.0022174,-0.0450285604269437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiCl5_gen_5508_relaxed.cif,-0.9882165,BiCl5_gen_5508,2.0,1.4142135623730951
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MatterGen-base,formula_Ba3Al_gen_8509_relaxed.cif,-0.0020456053,-7.080460991414129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Al_gen_8509_relaxed.cif,-0.018617526,Ba3Al_gen_8509,3.75,2.165063509461097
MatterGen-base,formula_Ba4Bi2S_gen_5207_relaxed.cif,0.00045746565,-8.31419110421863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4Bi2S_gen_5207_relaxed.cif,-1.3516587,Ba4Bi2S_gen_5207,2.0,0.9258200997725514
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MatterGen-base,formula_BaMgF6_gen_789_relaxed.cif,1.0024798,-0.3808521443513706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaMgF6_gen_789_relaxed.cif,-3.003409,BaMgF6_gen_789,3.0,2.3979157616563596
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MatterGen-base,formula_AsPd3_gen_3127_relaxed.cif,0.0005265139,-2.410985315470429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsPd3_gen_3127_relaxed.cif,-0.3288706,AsPd3_gen_3127,12.0,0.0
MatterGen-base,formula_BiHPt3_gen_2688_relaxed.cif,-0.0010328032,-0.0480309942915693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiHPt3_gen_2688_relaxed.cif,-0.09408706,BiHPt3_gen_2688,2.6,2.3323807579381204
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MatterGen-base,formula_AsPd5Pb2_gen_1763_relaxed.cif,-2.5853515e-06,-0.3436400280083669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsPd5Pb2_gen_1763_relaxed.cif,-0.3282408,AsPd5Pb2_gen_1763,3.125,2.8476964374736293
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MatterGen-base,formula_Ba2Sn2Hg2Sb3_gen_8985_relaxed.cif,0.0015010424,-0.1602269353411269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sn2Hg2Sb3_gen_8985_relaxed.cif,-0.5086788,Ba2Sn2Hg2Sb3_gen_8985,5.111111111111111,2.5141574442188355
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MatterGen-base,formula_Au2S_gen_7566_relaxed.cif,0.9984801,-1.4514816862479336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Au2S_gen_7566_relaxed.cif,-0.28961056,Au2S_gen_7566,2.6666666666666665,0.9428090415820634
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MatterGen-base,formula_Ba2TaInN4_gen_2705_relaxed.cif,1.0001001,-0.9443391766566344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2TaInN4_gen_2705_relaxed.cif,-0.8679956,Ba2TaInN4_gen_2705,2.5,1.5
MatterGen-base,formula_Ba3Te(HO)2_gen_11210_relaxed.cif,0.9987991,-0.0188736244667728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Te(HO)2_gen_11210_relaxed.cif,-1.8986278,Ba3Te(HO)2_gen_11210,2.0625,1.0879309490955758
MatterGen-base,formula_AlTlS2_gen_6606_relaxed.cif,1.0015142,-0.573783216901913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlTlS2_gen_6606_relaxed.cif,-1.2030654,AlTlS2_gen_6606,2.75,0.82915619758885
MatterGen-base,formula_AlNi_gen_1021_relaxed.cif,0.00065487623,-1.8616523307363085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlNi_gen_1021_relaxed.cif,-0.65794057,AlNi_gen_1021,8.0,0.0
MatterGen-base,formula_Ba3(Li2Zn)2_gen_4675_relaxed.cif,-0.0036250018,-8.381293402656455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3(Li2Zn)2_gen_4675_relaxed.cif,-0.13228127,Ba3(Li2Zn)2_gen_4675,5.333333333333333,2.9059326290271157
MatterGen-base,formula_BaPd2PbF8_gen_2832_relaxed.cif,1.0001364,-1.4842363346727152e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPd2PbF8_gen_2832_relaxed.cif,-2.4833736,BaPd2PbF8_gen_2832,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_AsHF5_gen_1912_relaxed.cif,1.0015787,-1.137001922517942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsHF5_gen_1912_relaxed.cif,-2.2853522,AsHF5_gen_1912,1.5714285714285714,1.1157499537009508
MatterGen-base,formula_Ba4InPt_gen_2284_relaxed.cif,8.841604e-05,-5.594253976933593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4InPt_gen_2284_relaxed.cif,-0.45409694,Ba4InPt_gen_2284,2.6666666666666665,1.7950549357115015
MatterGen-base,formula_AsPd6Au_gen_7765_relaxed.cif,0.0011349395,-0.877720575570416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsPd6Au_gen_7765_relaxed.cif,-0.18698303,AsPd6Au_gen_7765,3.25,2.165063509461097
MatterGen-base,formula_AgMo2C_gen_3875_relaxed.cif,-0.0002612844,-0.0307472785739106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgMo2C_gen_3875_relaxed.cif,0.020583749,AgMo2C_gen_3875,6.0,3.6742346141747673
MatterGen-base,formula_Ba(AsPd)2_gen_2118_relaxed.cif,-0.00044715405,-0.6942185201687026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(AsPd)2_gen_2118_relaxed.cif,-0.78624356,Ba(AsPd)2_gen_2118,6.8,4.621688003316537
MatterGen-base,formula_Ba2Mn(OsO4)3_gen_4474_relaxed.cif,-0.0019828267,-0.5336331931426599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Mn(OsO4)3_gen_4474_relaxed.cif,-2.0312126,Ba2Mn(OsO4)3_gen_4474,3.111111111111111,1.9688939051854832
MatterGen-base,formula_Ba6Na2Li3_gen_9691_relaxed.cif,-0.0028799996,-9.137681080584889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6Na2Li3_gen_9691_relaxed.cif,-0.026028782,Ba6Na2Li3_gen_9691,7.2727272727272725,0.7496555682941201
MatterGen-base,formula_Ba2NaLiPt_gen_5348_relaxed.cif,0.0011647977,-0.017979876417862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2NaLiPt_gen_5348_relaxed.cif,-0.3437317,Ba2NaLiPt_gen_5348,2.6,2.0591260281974
MatterGen-base,formula_Ba2LiCa_gen_6009_relaxed.cif,-0.0030439459,-0.029268808346648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiCa_gen_6009_relaxed.cif,-0.03590785,Ba2LiCa_gen_6009,6.5,3.774917217635375
MatterGen-base,formula_Ca2(AsS)3_gen_9686_relaxed.cif,0.9998698,-3.023031657976331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2(AsS)3_gen_9686_relaxed.cif,-1.2332808,Ca2(AsS)3_gen_9686,2.625,1.996089927833914
MatterGen-base,formula_AsPtPb_gen_8740_relaxed.cif,-0.00017235428,-8.032859580782157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsPtPb_gen_8740_relaxed.cif,-0.2624181,AsPtPb_gen_8740,5.0,1.4142135623730951
MatterGen-base,formula_Ba5Li2(CePd5)2_gen_8409_relaxed.cif,-0.0009219013,-7.734081986703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5Li2(CePd5)2_gen_8409_relaxed.cif,-0.6244192,Ba5Li2(CePd5)2_gen_8409,4.842105263157895,1.842856989474905
MatterGen-base,formula_As2Pd5_gen_5302_relaxed.cif,0.0009784438,-1.4283687673494816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As2Pd5_gen_5302_relaxed.cif,-0.34206754,As2Pd5_gen_5302,5.714285714285714,4.462999814803802
MatterGen-base,formula_BaLiSb_gen_11376_relaxed.cif,0.9990145,-0.98879284430146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiSb_gen_11376_relaxed.cif,-0.9802834,BaLiSb_gen_11376,6.0,4.242640687119285
MatterGen-base,formula_Au(IBr2)3_gen_11116_relaxed.cif,0.9982681,-0.1045323271066654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Au(IBr2)3_gen_11116_relaxed.cif,-0.5678095,Au(IBr2)3_gen_11116,1.5,0.5
MatterGen-base,formula_Ba2Mn2AlV(BO6)2_gen_8218_relaxed.cif,0.97714055,-1.043484130229755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Mn2AlV(BO6)2_gen_8218_relaxed.cif,-2.6963165,Ba2Mn2AlV(BO6)2_gen_8218,2.4,1.5620499351813308
MatterGen-base,formula_Ag3Au2_gen_8136_relaxed.cif,-0.0003506802,2.8894787187841752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3Au2_gen_8136_relaxed.cif,-0.029661104,Ag3Au2_gen_8136,12.0,0.0
MatterGen-base,formula_AgSnTe6_gen_11455_relaxed.cif,0.0008843951,-0.982061852734384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgSnTe6_gen_11455_relaxed.cif,-0.5300922,AgSnTe6_gen_11455,5.75,0.4330127018922193
MatterGen-base,formula_Ba2NaIn3Sn4_gen_11023_relaxed.cif,0.00021840632,-0.0148601080851485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2NaIn3Sn4_gen_11023_relaxed.cif,-0.42787167,Ba2NaIn3Sn4_gen_11023,6.8,4.621688003316537
MatterGen-base,formula_AgCO3_gen_838_relaxed.cif,1.0064255,-0.0827905101144033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgCO3_gen_838_relaxed.cif,-1.1668338,AgCO3_gen_838,2.15,1.5580436450882882
MatterGen-base,formula_Ca2CuHg_gen_11102_relaxed.cif,-0.0009970888,-9.517016180304537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2CuHg_gen_11102_relaxed.cif,-0.33490252,Ca2CuHg_gen_11102,8.0,0.0
MatterGen-base,formula_Bi5Ir4Se3_gen_11975_relaxed.cif,0.99564636,-0.0192632183344485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi5Ir4Se3_gen_11975_relaxed.cif,-0.29905522,Bi5Ir4Se3_gen_11975,4.416666666666667,1.1873172373979173
MatterGen-base,formula_Ca2CeYS4_gen_2362_relaxed.cif,-0.0019210018,-1.686066746265209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2CeYS4_gen_2362_relaxed.cif,-2.3339705,Ca2CeYS4_gen_2362,6.0,0.0
MatterGen-base,formula_BaMgZn2Ni_gen_11874_relaxed.cif,-0.00049359724,-0.5711657822308964,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaMgZn2Ni_gen_11874_relaxed.cif,-0.21764572,BaMgZn2Ni_gen_11874,4.8,3.919183588453085
MatterGen-base,formula_BaZn2Au3_gen_7025_relaxed.cif,-0.0009637587,-6.300467299263193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZn2Au3_gen_7025_relaxed.cif,-0.53846854,BaZn2Au3_gen_7025,7.0,5.0
MatterGen-base,formula_Ca2Ga4Hg3_gen_7180_relaxed.cif,-0.0011163056,-6.04600919843259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Ga4Hg3_gen_7180_relaxed.cif,-0.36919504,Ca2Ga4Hg3_gen_7180,4.888888888888889,2.23330569358242
MatterGen-base,formula_Ba5La3O4_gen_9948_relaxed.cif,-0.0021914542,-1.8781243112508066e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5La3O4_gen_9948_relaxed.cif,-2.107849,Ba5La3O4_gen_9948,2.1666666666666665,0.8975274678557508
MatterGen-base,formula_BeRhC_gen_3589_relaxed.cif,-0.0013403371,-1.2092942553111323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeRhC_gen_3589_relaxed.cif,-0.15404803,BeRhC_gen_3589,3.3333333333333335,0.4714045207910317
MatterGen-base,formula_Ag(PtS2)3_gen_532_relaxed.cif,0.9996376,-1.4038574071517045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag(PtS2)3_gen_532_relaxed.cif,-0.6862155,Ag(PtS2)3_gen_532,4.0,1.4142135623730951
MatterGen-base,formula_BeBi2Te_gen_9023_relaxed.cif,0.00042399764,-0.812001718446009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeBi2Te_gen_9023_relaxed.cif,-0.24543643,BeBi2Te_gen_9023,3.5,0.8660254037844386
MatterGen-base,formula_Ag2Pd_gen_1670_relaxed.cif,0.00019275397,-1.3767790405474207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2Pd_gen_1670_relaxed.cif,-0.003584981,Ag2Pd_gen_1670,10.0,0.0
MatterGen-base,formula_Ba8Bi3PI4_gen_11157_relaxed.cif,0.9988569,-5.7850642976925785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8Bi3PI4_gen_11157_relaxed.cif,-1.4271337,Ba8Bi3PI4_gen_11157,4.875,1.4523687548277813
MatterGen-base,formula_Ba2SnGe3_gen_2008_relaxed.cif,-6.137416e-05,-1.0544658658248908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SnGe3_gen_2008_relaxed.cif,-0.5091276,Ba2SnGe3_gen_2008,6.0,4.242640687119285
MatterGen-base,formula_Al5Zn7_gen_11085_relaxed.cif,0.00020423159,-0.3602148000926203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al5Zn7_gen_11085_relaxed.cif,-0.021946907,Al5Zn7_gen_11085,12.0,0.0
MatterGen-base,formula_Ba3Na(ScTl3)4_gen_2097_relaxed.cif,-0.0005795434,-0.0063287678362826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Na(ScTl3)4_gen_2097_relaxed.cif,-0.2774278,Ba3Na(ScTl3)4_gen_2097,4.7,1.5524174696260022
MatterGen-base,formula_Ba2Ca4MgMnSe8_gen_8896_relaxed.cif,0.9996662,-7.655561296075528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Ca4MgMnSe8_gen_8896_relaxed.cif,-1.923152,Ba2Ca4MgMnSe8_gen_8896,3.875,2.2043990110685496
MatterGen-base,formula_Al2Si2Ni5_gen_10489_relaxed.cif,-0.00022739917,-0.1146681476550824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Si2Ni5_gen_10489_relaxed.cif,-0.5773642,Al2Si2Ni5_gen_10489,9.11111111111111,1.7916128329552332
MatterGen-base,formula_AgAu_gen_7995_relaxed.cif,2.5868416e-05,-7.344462682160298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgAu_gen_7995_relaxed.cif,-0.030508563,AgAu_gen_7995,12.0,0.0
MatterGen-base,formula_BaLaZnAs3_gen_10620_relaxed.cif,0.003214933,-0.2786758202052672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLaZnAs3_gen_10620_relaxed.cif,-0.9653106,BaLaZnAs3_gen_10620,3.6666666666666665,2.1343747458109497
MatterGen-base,formula_BaCrRhPbO8_gen_9240_relaxed.cif,0.99864507,-1.016805142440372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCrRhPbO8_gen_9240_relaxed.cif,-1.7209072,BaCrRhPbO8_gen_9240,2.4166666666666665,2.1392496088322392
MatterGen-base,formula_Ba2Sn3Pt_gen_6435_relaxed.cif,0.00063720345,-0.0344189551727351,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sn3Pt_gen_6435_relaxed.cif,-0.7565707,Ba2Sn3Pt_gen_6435,4.666666666666667,3.9440531887330774
MatterGen-base,formula_BiPbAu2_gen_3530_relaxed.cif,-0.00039364398,-0.1668703572625809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BiPbAu2_gen_3530_relaxed.cif,-0.006230384,BiPbAu2_gen_3530,7.0,3.082207001484488
MatterGen-base,formula_AgSO4_gen_4796_relaxed.cif,-0.001105208,-1.965695365709201,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgSO4_gen_4796_relaxed.cif,-1.3320919,AgSO4_gen_4796,2.0,1.4142135623730951
MatterGen-base,formula_Ag(OsO4)2_gen_7051_relaxed.cif,-0.00091763213,-0.0905956938567371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag(OsO4)2_gen_7051_relaxed.cif,-1.363669,Ag(OsO4)2_gen_7051,2.0,1.7056057308448835
MatterGen-base,formula_Ba3TlPd5_gen_6144_relaxed.cif,-0.0006039813,-3.671093820033023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3TlPd5_gen_6144_relaxed.cif,-0.5524684,Ba3TlPd5_gen_6144,7.0,1.1547005383792515
MatterGen-base,formula_Ba3Li4Au5_gen_9640_relaxed.cif,-0.0026253015,-0.2623741757208702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Li4Au5_gen_9640_relaxed.cif,-0.60093457,Ba3Li4Au5_gen_9640,5.166666666666667,1.9075871903765997
MatterGen-base,formula_BaPd3Au_gen_10905_relaxed.cif,-0.0001699999,-1.366680780543245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPd3Au_gen_10905_relaxed.cif,-0.45257694,BaPd3Au_gen_10905,6.8,4.621688003316537
MatterGen-base,formula_Ba(TlS)3_gen_3518_relaxed.cif,0.0019512922,-0.7115021585253029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(TlS)3_gen_3518_relaxed.cif,-1.0487041,Ba(TlS)3_gen_3518,3.4285714285714284,1.9897697538834458
MatterGen-base,formula_Ba2SnGe4Au3_gen_7545_relaxed.cif,0.00069385767,-0.0232373363610383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SnGe4Au3_gen_7545_relaxed.cif,-0.4509649,Ba2SnGe4Au3_gen_7545,6.9,4.825971404805461
MatterGen-base,formula_AsP2SBr7_gen_5604_relaxed.cif,0.99791753,-0.2585885524274044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsP2SBr7_gen_5604_relaxed.cif,-0.7000779,AsP2SBr7_gen_5604,1.6363636363636365,0.8813963377120598
MatterGen-base,formula_Ca2(CdSn)5_gen_5996_relaxed.cif,1.7333776e-05,-0.0111854726465477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2(CdSn)5_gen_5996_relaxed.cif,-0.2526185,Ca2(CdSn)5_gen_5996,7.75,2.0463381929681126
MatterGen-base,formula_BaSe2Cl5_gen_5773_relaxed.cif,1.0027862,-0.1824414659791247,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSe2Cl5_gen_5773_relaxed.cif,-1.5925635,BaSe2Cl5_gen_5773,1.875,1.3635890143294642
MatterGen-base,formula_Al2ZnAg11Hg4_gen_9636_relaxed.cif,-8.113682e-06,-0.0160105075033372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2ZnAg11Hg4_gen_9636_relaxed.cif,0.024589524,Al2ZnAg11Hg4_gen_9636,11.61111111111111,0.950957931590205
MatterGen-base,formula_Ba2LiMgZn_gen_5708_relaxed.cif,-0.000846006,-1.4948157461798397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiMgZn_gen_5708_relaxed.cif,-0.11220713,Ba2LiMgZn_gen_5708,6.8,2.4
MatterGen-base,formula_Ba3TlGa_gen_11227_relaxed.cif,-0.0016361885,-6.046629765547348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3TlGa_gen_11227_relaxed.cif,-0.3449695,Ba3TlGa_gen_11227,4.6,1.8547236990991407
MatterGen-base,formula_Ba8P3HCl4_gen_765_relaxed.cif,0.9994365,-11.18027774642059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8P3HCl4_gen_765_relaxed.cif,-1.7484998,Ba8P3HCl4_gen_765,6.0,0.0
MatterGen-base,formula_AlGaHgAu2_gen_2282_relaxed.cif,0.00021777302,-0.5133825884071359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlGaHgAu2_gen_2282_relaxed.cif,-0.23466653,AlGaHgAu2_gen_2282,5.6,2.4979991993593593
MatterGen-base,formula_Ba2CdHg14Pb_gen_6654_relaxed.cif,-0.0011409968,-0.0731426431105772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CdHg14Pb_gen_6654_relaxed.cif,-0.25255635,Ba2CdHg14Pb_gen_6654,7.166666666666667,2.813657169355689
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MatterGen-base,formula_Ba(NaSr)2_gen_1832_relaxed.cif,0.00034447014,-7.630715115212005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(NaSr)2_gen_1832_relaxed.cif,-0.040390655,Ba(NaSr)2_gen_1832,8.0,3.03315017762062
MatterGen-base,formula_Ba6Na2PdN_gen_6983_relaxed.cif,-0.0017336383,-7.278934983656313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6Na2PdN_gen_6983_relaxed.cif,-0.3569357,Ba6Na2PdN_gen_6983,4.2,4.354308211415448
MatterGen-base,formula_BaZnPd_gen_5396_relaxed.cif,-0.0014392845,-0.024874410363202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZnPd_gen_5396_relaxed.cif,-0.5407933,BaZnPd_gen_5396,6.0,4.242640687119285
MatterGen-base,formula_BaSr3Zr4O12_gen_1717_relaxed.cif,0.9997512,-1.40238843171024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr3Zr4O12_gen_1717_relaxed.cif,-3.6547346,BaSr3Zr4O12_gen_1717,3.4,1.7435595774162695
MatterGen-base,formula_Ba5Ge5Au6_gen_6591_relaxed.cif,0.0012854636,-8.437447329530581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5Ge5Au6_gen_6591_relaxed.cif,-0.6348424,Ba5Ge5Au6_gen_6591,4.625,2.8034576865007255
MatterGen-base,formula_Ca2HgP_gen_9995_relaxed.cif,-0.003737826,-0.0514210204209546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2HgP_gen_9995_relaxed.cif,-0.8534392,Ca2HgP_gen_9995,4.5,1.5
MatterGen-base,formula_AsH2AuSe4_gen_7155_relaxed.cif,0.99729407,-1.3142400267151777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsH2AuSe4_gen_7155_relaxed.cif,-0.26351762,AsH2AuSe4_gen_7155,1.75,0.9682458365518543
MatterGen-base,formula_Ba2TlPt_gen_9082_relaxed.cif,-0.000615485,-0.0770447194280095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2TlPt_gen_9082_relaxed.cif,-0.583435,Ba2TlPt_gen_9082,4.5,2.5
MatterGen-base,formula_AuI6Br11_gen_3913_relaxed.cif,0.19191135,-0.2876544801878652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AuI6Br11_gen_3913_relaxed.cif,-0.4729871,AuI6Br11_gen_3913,1.3333333333333333,0.7453559924999299
MatterGen-base,formula_Ca2Cd3Rh2_gen_4410_relaxed.cif,-0.001490742,-9.242403134933113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Cd3Rh2_gen_4410_relaxed.cif,-0.38999635,Ca2Cd3Rh2_gen_4410,4.285714285714286,1.1605769149479943
MatterGen-base,formula_BeCd(HgSe2)2_gen_11772_relaxed.cif,1.0010248,-0.0232561311177546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeCd(HgSe2)2_gen_11772_relaxed.cif,-0.60111755,BeCd(HgSe2)2_gen_11772,2.5,1.5
MatterGen-base,formula_Be2Co3Os5_gen_9781_relaxed.cif,-0.0014948361,-0.0656079951226649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2Co3Os5_gen_9781_relaxed.cif,-0.08286034,Be2Co3Os5_gen_9781,4.1,1.3
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MatterGen-base,formula_Ba2Sr4Cu3_gen_1201_relaxed.cif,-0.0011236146,-5.1732667058107447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sr4Cu3_gen_1201_relaxed.cif,-0.08098538,Ba2Sr4Cu3_gen_1201,3.2222222222222223,1.7497795275581802
MatterGen-base,formula_Ag3Sb3S7I_gen_3852_relaxed.cif,0.9987501,-0.0513237776776998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3Sb3S7I_gen_3852_relaxed.cif,-0.5274482,Ag3Sb3S7I_gen_3852,4.071428571428571,0.8835226340609275
MatterGen-base,formula_Ba2ScAgSe5_gen_2830_relaxed.cif,1.0005904,-0.0282937441457047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2ScAgSe5_gen_2830_relaxed.cif,-1.6829897,Ba2ScAgSe5_gen_2830,3.5555555555555554,2.165954298846436
MatterGen-base,formula_BaCo2As_gen_6612_relaxed.cif,-0.0011877194,-9.622606692208537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCo2As_gen_6612_relaxed.cif,-0.37827188,BaCo2As_gen_6612,5.0,1.7320508075688772
MatterGen-base,formula_Ag2H3Rh2_gen_8632_relaxed.cif,-0.00085601583,-0.0359130430743849,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2H3Rh2_gen_8632_relaxed.cif,-0.07960484,Ag2H3Rh2_gen_8632,2.7142857142857144,0.4517539514526256
MatterGen-base,formula_Ca2ErAgSe4_gen_5145_relaxed.cif,4.1641295e-05,-1.2148343285439878e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2ErAgSe4_gen_5145_relaxed.cif,-1.7361976,Ca2ErAgSe4_gen_5145,6.0,0.0
MatterGen-base,formula_Ba3Yb2SbO8_gen_314_relaxed.cif,0.9072405,-5.991484865577963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Yb2SbO8_gen_314_relaxed.cif,-2.898695,Ba3Yb2SbO8_gen_314,2.4285714285714284,1.2936264483053452
MatterGen-base,formula_BaSrAg_gen_9513_relaxed.cif,-8.221716e-05,-6.482656662681285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrAg_gen_9513_relaxed.cif,-0.2527824,BaSrAg_gen_9513,3.3333333333333335,0.4714045207910317
MatterGen-base,formula_Al6Ge2Pd_gen_10479_relaxed.cif,0.001586102,-9.85224265247668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al6Ge2Pd_gen_10479_relaxed.cif,-0.19953462,Al6Ge2Pd_gen_10479,4.666666666666667,1.699673171197595
MatterGen-base,formula_Al2Ni3_gen_3418_relaxed.cif,0.00059495866,-1.5626109668935774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Ni3_gen_3418_relaxed.cif,-0.54821944,Al2Ni3_gen_3418,10.65,1.0618380290797649
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MatterGen-base,formula_Bi2IO3_gen_10962_relaxed.cif,0.9991313,-1.2071131271780595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi2IO3_gen_10962_relaxed.cif,-1.3187842,Bi2IO3_gen_10962,2.6666666666666665,0.7453559924999298
MatterGen-base,formula_AgPt_gen_9287_relaxed.cif,-0.0013607852,-4.49162879113653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgPt_gen_9287_relaxed.cif,0.0048704296,AgPt_gen_9287,12.0,0.0
MatterGen-base,formula_Ba2ZnAsPt6_gen_750_relaxed.cif,-0.0009801239,-7.538569619585758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2ZnAsPt6_gen_750_relaxed.cif,-0.685171,Ba2ZnAsPt6_gen_750,5.0,4.2895221179054435
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MatterGen-base,formula_Ba2InSnO5_gen_11327_relaxed.cif,1.0018744,-10.7079844347062,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2InSnO5_gen_11327_relaxed.cif,-2.4287474,Ba2InSnO5_gen_11327,3.111111111111111,1.9688939051854832
MatterGen-base,formula_Ba2InHg7_gen_7326_relaxed.cif,-0.00152798,-0.0253682901804087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2InHg7_gen_7326_relaxed.cif,-0.3547026,Ba2InHg7_gen_7326,6.2,2.9933259094191533
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MatterGen-base,formula_B2Ir3_gen_4565_relaxed.cif,-0.00020824373,-0.1576084045082082,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_B2Ir3_gen_4565_relaxed.cif,-0.2121054,B2Ir3_gen_4565,4.6,1.2
MatterGen-base,formula_Ag3Hg5S8_gen_10759_relaxed.cif,1.000284,-0.0193491327949233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3Hg5S8_gen_10759_relaxed.cif,-0.35317123,Ag3Hg5S8_gen_10759,4.0,0.0
MatterGen-base,formula_BaAl2Pd3_gen_513_relaxed.cif,0.00028483942,-1.1390958187180053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaAl2Pd3_gen_513_relaxed.cif,-0.79614425,BaAl2Pd3_gen_513,7.0,5.0
MatterGen-base,formula_Au2Br3Cl5_gen_3747_relaxed.cif,0.998173,-0.1452967854056099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Au2Br3Cl5_gen_3747_relaxed.cif,-0.5170108,Au2Br3Cl5_gen_3747,1.2,0.4
MatterGen-base,formula_Ba2GaIr_gen_2741_relaxed.cif,2.1897256e-05,-7.429758115186019e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2GaIr_gen_2741_relaxed.cif,-0.4179777,Ba2GaIr_gen_2741,4.0,2.0
MatterGen-base,formula_Ba(Tl2Pb)2_gen_7093_relaxed.cif,0.0044660643,-5.510931397955543e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(Tl2Pb)2_gen_7093_relaxed.cif,-0.22083665,Ba(Tl2Pb)2_gen_7093,8.0,1.8516401995451028
MatterGen-base,formula_BaGa2Rh_gen_11242_relaxed.cif,-0.0006310083,-5.4063068877220574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaGa2Rh_gen_11242_relaxed.cif,-0.6207325,BaGa2Rh_gen_11242,6.25,1.6393596310755
MatterGen-base,formula_Al2Ag3_gen_4233_relaxed.cif,0.00055655465,-0.1927970809757687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Ag3_gen_4233_relaxed.cif,-0.04646063,Al2Ag3_gen_4233,12.0,0.0
MatterGen-base,formula_Ba10Ag3Pd(AuO)2_gen_6401_relaxed.cif,-0.00088600814,-0.0364090945319066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba10Ag3Pd(AuO)2_gen_6401_relaxed.cif,-0.93777347,Ba10Ag3Pd(AuO)2_gen_6401,3.9444444444444446,2.2229165581936177
MatterGen-base,formula_BaH4_gen_7658_relaxed.cif,0.99965715,-0.457072242880768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaH4_gen_7658_relaxed.cif,-0.4685346,BaH4_gen_7658,3.6,4.2
MatterGen-base,formula_BaTlIn2Bi_gen_84_relaxed.cif,-0.0014379695,-0.0519500202905153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaTlIn2Bi_gen_84_relaxed.cif,-0.37092823,BaTlIn2Bi_gen_84,6.0,3.03315017762062
MatterGen-base,formula_AlCd_gen_4266_relaxed.cif,-0.00038628653,-7.40493584371695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlCd_gen_4266_relaxed.cif,0.11686361,AlCd_gen_4266,12.0,0.0
MatterGen-base,formula_BaNaTl_gen_7761_relaxed.cif,-0.0005693957,-0.2935945989363054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNaTl_gen_7761_relaxed.cif,-0.21793771,BaNaTl_gen_7761,10.0,1.632993161855452
MatterGen-base,formula_BaPdS2_gen_6100_relaxed.cif,1.0003517,-0.125790594179117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPdS2_gen_6100_relaxed.cif,-1.5668713,BaPdS2_gen_6100,3.25,0.82915619758885
MatterGen-base,formula_Ca2(NiAs)3_gen_8046_relaxed.cif,-0.0017438456,-0.0805704796745272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2(NiAs)3_gen_8046_relaxed.cif,-0.7100581,Ca2(NiAs)3_gen_8046,5.0,1.7320508075688772
MatterGen-base,formula_BaLi(EuI4)2_gen_5755_relaxed.cif,0.9958056,-2.44986451141421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLi(EuI4)2_gen_5755_relaxed.cif,-1.7370629,BaLi(EuI4)2_gen_5755,3.6666666666666665,1.699673171197595
MatterGen-base,formula_Ba2Sr(SnO3)3_gen_995_relaxed.cif,0.9997407,-3.631604743306568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sr(SnO3)3_gen_995_relaxed.cif,-2.576714,Ba2Sr(SnO3)3_gen_995,4.8,3.9191835884530852
MatterGen-base,formula_Ag3HgAu3_gen_7450_relaxed.cif,0.0005138293,-7.010176706505683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3HgAu3_gen_7450_relaxed.cif,-0.0077073425,Ag3HgAu3_gen_7450,12.0,0.0
MatterGen-base,formula_BaPb3_gen_8807_relaxed.cif,-0.0012546964,-5.112246979288481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaPb3_gen_8807_relaxed.cif,-0.35936338,BaPb3_gen_8807,12.0,0.0
MatterGen-base,formula_Ag2BiAu_gen_1325_relaxed.cif,-0.0010918938,-0.9070957533522808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2BiAu_gen_1325_relaxed.cif,0.0033517927,Ag2BiAu_gen_1325,9.0,0.7071067811865476
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MatterGen-base,formula_Ba(Sr2P)2_gen_1197_relaxed.cif,-0.001618553,-0.3851924610289873,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(Sr2P)2_gen_1197_relaxed.cif,-0.82736385,Ba(Sr2P)2_gen_1197,4.857142857142857,2.4743582965269675
MatterGen-base,formula_AgTeO4_gen_1102_relaxed.cif,0.00043606386,-0.2307274909583313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgTeO4_gen_1102_relaxed.cif,-1.0217253,AgTeO4_gen_1102,3.1666666666666665,1.5723301886761007
MatterGen-base,formula_Ba3YSO3_gen_3215_relaxed.cif,0.0043329187,-0.0670843638178834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3YSO3_gen_3215_relaxed.cif,-2.8191965,Ba3YSO3_gen_3215,3.625,0.9921567416492215
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MatterGen-base,formula_Ag4SCl3_gen_658_relaxed.cif,1.0009117,-0.4092090670625439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag4SCl3_gen_658_relaxed.cif,-0.624058,Ag4SCl3_gen_658,4.0,0.0
MatterGen-base,formula_BaSr2Mg_gen_6465_relaxed.cif,-0.0026602186,-1.8399873948071506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr2Mg_gen_6465_relaxed.cif,-0.042644322,BaSr2Mg_gen_6465,7.0,3.3166247903554
MatterGen-base,formula_Ba2TbRhO6_gen_1590_relaxed.cif,-0.0014117584,-1.5714464432544636e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2TbRhO6_gen_1590_relaxed.cif,-2.710213,Ba2TbRhO6_gen_1590,4.2,4.354308211415448
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MatterGen-base,formula_Be_gen_4763_relaxed.cif,-0.0034825206,-3.237704655396792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be_gen_4763_relaxed.cif,0.005219117,Be_gen_4763,9.263157894736842,2.6919393373777734
MatterGen-base,formula_Ag3Pb_gen_9226_relaxed.cif,-0.0017172322,-0.9972859891444202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag3Pb_gen_9226_relaxed.cif,0.03282194,Ag3Pb_gen_9226,8.0,0.0
MatterGen-base,formula_Ca2AgPdPb2_gen_2878_relaxed.cif,-0.0023719594,-8.060707510736723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2AgPdPb2_gen_2878_relaxed.cif,-0.4911673,Ca2AgPdPb2_gen_2878,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Al3Mo_gen_10685_relaxed.cif,0.0021953098,7.491784884819329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al3Mo_gen_10685_relaxed.cif,-0.25105602,Al3Mo_gen_10685,12.0,0.0
MatterGen-base,formula_BaLa6Tm_gen_9115_relaxed.cif,-0.00088126585,-5.343405093981077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLa6Tm_gen_9115_relaxed.cif,0.1291826,BaLa6Tm_gen_9115,12.0,0.0
MatterGen-base,formula_Ba5Au2_gen_4104_relaxed.cif,0.00038566813,-6.66271337400666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5Au2_gen_4104_relaxed.cif,-0.45478576,Ba5Au2_gen_4104,4.0,2.0
MatterGen-base,formula_Ca2Hf(TlSe2)3_gen_4765_relaxed.cif,0.9980267,-9.067880261554149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Hf(TlSe2)3_gen_4765_relaxed.cif,-1.3876154,Ca2Hf(TlSe2)3_gen_4765,4.5,1.5
MatterGen-base,formula_BaSr_gen_11110_relaxed.cif,-0.0019692853,-1.022436734863302e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSr_gen_11110_relaxed.cif,-0.02156043,BaSr_gen_11110,8.0,0.0
MatterGen-base,formula_Ba2Sr5TmS8_gen_6172_relaxed.cif,1.0007375,-5.5863945423621184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Sr5TmS8_gen_6172_relaxed.cif,-2.3310957,Ba2Sr5TmS8_gen_6172,5.625,0.4841229182759271
MatterGen-base,formula_Be2NiAu_gen_8457_relaxed.cif,-0.0016341135,-7.95684952902224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2NiAu_gen_8457_relaxed.cif,-0.3330499,Be2NiAu_gen_8457,8.0,0.0
MatterGen-base,formula_Ba6CdGe(PBr)2_gen_2750_relaxed.cif,0.999594,-0.0148408957302259,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6CdGe(PBr)2_gen_2750_relaxed.cif,-1.2880378,Ba6CdGe(PBr)2_gen_2750,4.5,1.2583057392117916
MatterGen-base,formula_Ag2HgBr5_gen_7752_relaxed.cif,0.9994036,-4.3439681897949174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2HgBr5_gen_7752_relaxed.cif,-0.49561724,Ag2HgBr5_gen_7752,2.375,0.9921567416492215
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MatterGen-base,formula_Ba2ErZnO5_gen_4505_relaxed.cif,0.999789,-0.0161383258708053,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2ErZnO5_gen_4505_relaxed.cif,-2.8563788,Ba2ErZnO5_gen_4505,3.2222222222222223,2.1487866228681907
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MatterGen-base,formula_BaLiF4_gen_10281_relaxed.cif,1.0010589,-0.6193093216028235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiF4_gen_10281_relaxed.cif,-3.1666462,BaLiF4_gen_10281,2.3333333333333335,2.357022603955158
MatterGen-base,formula_Ag2S2ICl_gen_10544_relaxed.cif,0.9991497,-0.2760380412144168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2S2ICl_gen_10544_relaxed.cif,-0.41897136,Ag2S2ICl_gen_10544,2.5,1.2583057392117916
MatterGen-base,formula_AlTl2F5_gen_9488_relaxed.cif,1.0013014,-0.5765128023694898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlTl2F5_gen_9488_relaxed.cif,-3.069086,AlTl2F5_gen_9488,4.0,3.8078865529319543
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MatterGen-base,formula_Al4ZnAg3_gen_3278_relaxed.cif,0.00033409894,-0.2141310952122322,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al4ZnAg3_gen_3278_relaxed.cif,-0.030104056,Al4ZnAg3_gen_3278,12.0,0.0
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MatterGen-base,formula_Al2NiBi5Se12_gen_2213_relaxed.cif,0.99718845,-0.2518337816863881,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2NiBi5Se12_gen_2213_relaxed.cif,-0.65958536,Al2NiBi5Se12_gen_2213,2.6,1.562049935181331
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MatterGen-base,formula_BaZn4_gen_7977_relaxed.cif,-0.0023546368,-5.48844040064939e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZn4_gen_7977_relaxed.cif,-0.24700655,BaZn4_gen_7977,6.8,3.1240998703626617
MatterGen-base,formula_BaAl3_gen_7730_relaxed.cif,-0.00057452545,-1.223482784003744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaAl3_gen_7730_relaxed.cif,-0.26927087,BaAl3_gen_7730,7.5,2.598076211353316
MatterGen-base,formula_Ba12Sb6AsH_gen_10032_relaxed.cif,1.0001109,-6.182020270137717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba12Sb6AsH_gen_10032_relaxed.cif,-1.053421,Ba12Sb6AsH_gen_10032,4.2,1.4696938456699071
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MatterGen-base,formula_AsPd2_gen_9340_relaxed.cif,0.00057825446,-0.7726765444918648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AsPd2_gen_9340_relaxed.cif,-0.36445266,AsPd2_gen_9340,4.666666666666667,1.699673171197595
MatterGen-base,formula_BaSrHg_gen_1943_relaxed.cif,-0.00028067082,-0.0227831618670304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrHg_gen_1943_relaxed.cif,-0.39611346,BaSrHg_gen_1943,5.666666666666667,1.699673171197595
MatterGen-base,formula_Ca2Au_gen_10071_relaxed.cif,-0.0013613626,-1.0715805768395589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2Au_gen_10071_relaxed.cif,-0.61193144,Ca2Au_gen_10071,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Bi2PbAu_gen_7012_relaxed.cif,-2.3804605e-05,-0.0159167964168087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Bi2PbAu_gen_7012_relaxed.cif,-0.0926043,Bi2PbAu_gen_7012,4.75,1.7853571071357126
MatterGen-base,formula_AlCu2Ni3H4_gen_1358_relaxed.cif,-0.0011740774,-2.310559991019695e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlCu2Ni3H4_gen_1358_relaxed.cif,-0.15054592,AlCu2Ni3H4_gen_1358,4.4,2.6532998322843198
MatterGen-base,formula_Ba2LiTl3(InI5)2_gen_7813_relaxed.cif,0.9996617,-0.0344797165387439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2LiTl3(InI5)2_gen_7813_relaxed.cif,-1.1940123,Ba2LiTl3(InI5)2_gen_7813,4.5,1.740051084818425
MatterGen-base,formula_BaZnAu2_gen_4926_relaxed.cif,-0.00037107617,-8.331083433934292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZnAu2_gen_4926_relaxed.cif,-0.59480363,BaZnAu2_gen_4926,6.5,0.8660254037844386
MatterGen-base,formula_BeZnRh2_gen_1404_relaxed.cif,-0.0017974488,-1.9075414987871216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeZnRh2_gen_1404_relaxed.cif,-0.500997,BeZnRh2_gen_1404,9.0,1.7320508075688772
MatterGen-base,formula_Ba4GeS2I_gen_9134_relaxed.cif,0.99875116,-1.3207988040532872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba4GeS2I_gen_9134_relaxed.cif,-1.7692037,Ba4GeS2I_gen_9134,5.5,0.8660254037844386
MatterGen-base,formula_AlSbO4_gen_225_relaxed.cif,0.9990885,-0.9620941543647809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlSbO4_gen_225_relaxed.cif,-2.3363645,AlSbO4_gen_225,2.0,1.4142135623730951
MatterGen-base,formula_Ba2CdGePd6_gen_11456_relaxed.cif,0.00031053647,-5.9548811337021203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CdGePd6_gen_11456_relaxed.cif,-0.59510773,Ba2CdGePd6_gen_11456,4.6,3.1368774282716245
MatterGen-base,formula_Ba3Pr2SmSe6_gen_1050_relaxed.cif,0.99786997,-1.3928681192185568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Pr2SmSe6_gen_1050_relaxed.cif,-2.093402,Ba3Pr2SmSe6_gen_1050,6.0,0.0
MatterGen-base,formula_Ba3Li3Pb5_gen_7739_relaxed.cif,-0.0017672628,-0.0142032323382413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Li3Pb5_gen_7739_relaxed.cif,-0.5620116,Ba3Li3Pb5_gen_7739,6.363636363636363,4.354156369028381
MatterGen-base,formula_AlBi2Au3_gen_10677_relaxed.cif,-2.3648143e-05,-0.3753135983252285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlBi2Au3_gen_10677_relaxed.cif,-0.19748808,AlBi2Au3_gen_10677,4.0,1.8257418583505538
MatterGen-base,formula_BaNaCd2Au_gen_864_relaxed.cif,-0.0027309433,-7.898259164520393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNaCd2Au_gen_864_relaxed.cif,-0.42669293,BaNaCd2Au_gen_864,6.4,2.244994432064365
MatterGen-base,formula_BaSrCdHg_gen_5850_relaxed.cif,-0.0015367605,2.05578918945003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrCdHg_gen_5850_relaxed.cif,-0.39778793,BaSrCdHg_gen_5850,8.0,0.0
MatterGen-base,formula_Ba(ReP)2_gen_1246_relaxed.cif,0.0005289465,-2.7946047301938337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(ReP)2_gen_1246_relaxed.cif,-0.59447426,Ba(ReP)2_gen_1246,6.4,4.800000000000001
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MatterGen-base,formula_BaZnRh2_gen_3939_relaxed.cif,-0.0016331822,-8.62867094876514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaZnRh2_gen_3939_relaxed.cif,-0.35959142,BaZnRh2_gen_3939,5.0,1.7320508075688772
MatterGen-base,formula_Ba(TlRh)2_gen_8700_relaxed.cif,-0.0019486398,-0.0537340336205902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(TlRh)2_gen_8700_relaxed.cif,-0.19327763,Ba(TlRh)2_gen_8700,5.2,5.5641710972974225
MatterGen-base,formula_Ba5Sr_gen_11413_relaxed.cif,-0.0016476698,-6.239668643105373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5Sr_gen_11413_relaxed.cif,-0.057034284,Ba5Sr_gen_11413,10.0,0.0
MatterGen-base,formula_BRu3_gen_5318_relaxed.cif,-0.0033459365,-1.2154295254340446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BRu3_gen_5318_relaxed.cif,-0.12042831,BRu3_gen_5318,6.0,3.6742346141747673
MatterGen-base,formula_Ba2NaLa2F13_gen_2778_relaxed.cif,1.0018848,-0.2161690190412775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2NaLa2F13_gen_2778_relaxed.cif,-3.802037,Ba2NaLa2F13_gen_2778,2.888888888888889,1.7603310575283178
MatterGen-base,formula_Ag4SbAu11_gen_2389_relaxed.cif,0.00046838447,-8.841545933471425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag4SbAu11_gen_2389_relaxed.cif,-0.024903998,Ag4SbAu11_gen_2389,12.0,0.0
MatterGen-base,formula_Ba2PPt6_gen_508_relaxed.cif,-0.0012969747,-8.724720699779023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2PPt6_gen_508_relaxed.cif,-0.6620822,Ba2PPt6_gen_508,3.3333333333333335,3.39934634239519
MatterGen-base,formula_BaSrAgO4_gen_11131_relaxed.cif,-0.000579346,-1.7484568243910967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaSrAgO4_gen_11131_relaxed.cif,-1.9316589,BaSrAgO4_gen_11131,2.5714285714285716,1.9166296949998198
MatterGen-base,formula_Ba12NaIn7_gen_2662_relaxed.cif,-0.0003212355,-0.4724614534488324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba12NaIn7_gen_2662_relaxed.cif,-0.29827082,Ba12NaIn7_gen_2662,3.0,2.3874672772626644
MatterGen-base,formula_BaCa_gen_9364_relaxed.cif,-0.002621524,-7.048739268704754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaCa_gen_9364_relaxed.cif,-0.018613502,BaCa_gen_9364,11.5,0.7637626158259734
MatterGen-base,formula_AgSe_gen_4476_relaxed.cif,0.0011275783,-7.527175296020204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AgSe_gen_4476_relaxed.cif,0.00019915402,AgSe_gen_4476,4.666666666666667,1.699673171197595
MatterGen-base,formula_Al2Zn5Au4_gen_11969_relaxed.cif,0.00022919849,-0.1297246491204376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Zn5Au4_gen_11969_relaxed.cif,-0.23431304,Al2Zn5Au4_gen_11969,7.818181818181818,1.6414063713879807
MatterGen-base,formula_Ba2SiGeAu6_gen_5535_relaxed.cif,0.0023665577,-3.1384681390685225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SiGeAu6_gen_5535_relaxed.cif,-0.53841573,Ba2SiGeAu6_gen_5535,5.2,5.5641710972974225
MatterGen-base,formula_Ba5Ir4_gen_11380_relaxed.cif,-3.9711595e-05,-8.39914768421995e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5Ir4_gen_11380_relaxed.cif,-0.16111793,Ba5Ir4_gen_11380,2.6666666666666665,1.4142135623730951
MatterGen-base,formula_Ba(LiBi)2_gen_11972_relaxed.cif,-0.0022684485,-8.754328042420298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba(LiBi)2_gen_11972_relaxed.cif,-0.73798466,Ba(LiBi)2_gen_11972,6.8,4.621688003316537
MatterGen-base,formula_BaNa(CdH4)2_gen_3469_relaxed.cif,0.9998133,-4.506103736345552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNa(CdH4)2_gen_3469_relaxed.cif,-0.2624725,BaNa(CdH4)2_gen_3469,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_Be2CuPt2_gen_6010_relaxed.cif,-0.0004612431,-8.172619941903291e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Be2CuPt2_gen_6010_relaxed.cif,-0.56655884,Be2CuPt2_gen_6010,8.0,3.03315017762062
MatterGen-base,formula_AlOF2_gen_4296_relaxed.cif,0.998804,-2.001588772206633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlOF2_gen_4296_relaxed.cif,-3.0209298,AlOF2_gen_4296,3.0,1.7320508075688772
MatterGen-base,formula_Ba6HgAs2Br3_gen_3132_relaxed.cif,0.9976865,-4.04438152077392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba6HgAs2Br3_gen_3132_relaxed.cif,-1.6090047,Ba6HgAs2Br3_gen_3132,5.666666666666667,0.4714045207910316
MatterGen-base,formula_Ag2PS4_gen_11998_relaxed.cif,0.9980118,-0.0856764169270474,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag2PS4_gen_11998_relaxed.cif,-0.5582614,Ag2PS4_gen_11998,2.2857142857142856,1.4846149779161804
MatterGen-base,formula_Ca(InHg2)2_gen_6633_relaxed.cif,-0.0016755462,-3.617718981051021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca(InHg2)2_gen_6633_relaxed.cif,-0.25631624,Ca(InHg2)2_gen_6633,7.714285714285714,1.9059520091609048
MatterGen-base,formula_Ba2NaLi5Au2_gen_10509_relaxed.cif,-0.0034898855,-0.0072494505129882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2NaLi5Au2_gen_10509_relaxed.cif,-0.36541843,Ba2NaLi5Au2_gen_10509,5.5,1.6278820596099706
MatterGen-base,formula_BaLiH_gen_10658_relaxed.cif,0.9980973,-1.0367224029281803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaLiH_gen_10658_relaxed.cif,-0.3708853,BaLiH_gen_10658,3.3333333333333335,0.9428090415820634
MatterGen-base,formula_Ca2GaCu_gen_792_relaxed.cif,-0.0010996982,-8.368713054412329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2GaCu_gen_792_relaxed.cif,-0.3154732,Ca2GaCu_gen_792,4.5,2.5
MatterGen-base,formula_Ba2SrHg_gen_8236_relaxed.cif,-0.0015809685,-0.336912428083447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SrHg_gen_8236_relaxed.cif,-0.33416158,Ba2SrHg_gen_8236,6.0,3.6742346141747673
MatterGen-base,formula_BaGdNb2O7_gen_9663_relaxed.cif,0.004383035,-4.007275444481968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaGdNb2O7_gen_9663_relaxed.cif,-3.3364906,BaGdNb2O7_gen_9663,2.8181818181818183,2.6566616720368104
MatterGen-base,formula_AlCuAu2_gen_8708_relaxed.cif,0.0002566874,-0.2843690479054903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlCuAu2_gen_8708_relaxed.cif,-0.22151206,AlCuAu2_gen_8708,12.0,0.0
MatterGen-base,formula_Ba3TiO3_gen_6474_relaxed.cif,0.99918544,-0.2816543501172437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3TiO3_gen_6474_relaxed.cif,-2.5617259,Ba3TiO3_gen_6474,2.7142857142857144,1.385051387833237
MatterGen-base,formula_BeCr2CoRu2_gen_5069_relaxed.cif,-0.00069541484,-2.727290988700086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeCr2CoRu2_gen_5069_relaxed.cif,-0.10539007,BeCr2CoRu2_gen_5069,8.666666666666666,0.9428090415820634
MatterGen-base,formula_Ca13Zn6_gen_10145_relaxed.cif,-0.0018342435,-6.137824969743184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca13Zn6_gen_10145_relaxed.cif,-0.16777891,Ca13Zn6_gen_10145,3.9473684210526314,2.5020766997904658
MatterGen-base,formula_Ba2SmAgTe5_gen_937_relaxed.cif,0.9997957,-0.4219813720602467,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2SmAgTe5_gen_937_relaxed.cif,-1.446733,Ba2SmAgTe5_gen_937,3.4444444444444446,2.499382639822665
MatterGen-base,formula_Ba2CaCd2SnBr12_gen_9074_relaxed.cif,0.99966955,-0.0889537289610209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CaCd2SnBr12_gen_9074_relaxed.cif,-1.6640759,Ba2CaCd2SnBr12_gen_9074,3.2222222222222223,1.987615979999813
MatterGen-base,formula_BaMgCd2Ge_gen_5692_relaxed.cif,-0.0021494143,-0.0689783634675677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaMgCd2Ge_gen_5692_relaxed.cif,-0.35617346,BaMgCd2Ge_gen_5692,6.0,3.03315017762062
MatterGen-base,formula_Ba2CaTl3_gen_1290_relaxed.cif,-0.0018076673,-7.23205824260615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CaTl3_gen_1290_relaxed.cif,-0.37788725,Ba2CaTl3_gen_1290,5.0,1.4142135623730951
MatterGen-base,formula_Ba2HPt_gen_11046_relaxed.cif,-0.0017062612,-3.590058574979439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2HPt_gen_11046_relaxed.cif,-0.62302274,Ba2HPt_gen_11046,5.5,0.5
MatterGen-base,formula_AlCu2Ru_gen_7521_relaxed.cif,-0.0002920404,-0.5191225302720772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlCu2Ru_gen_7521_relaxed.cif,-0.26490197,AlCu2Ru_gen_7521,12.0,0.0
MatterGen-base,formula_Ca2As4Ir3Pd_gen_3112_relaxed.cif,0.00021535158,-0.0185802010045307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2As4Ir3Pd_gen_3112_relaxed.cif,-0.7131225,Ca2As4Ir3Pd_gen_3112,6.8,4.621688003316537
MatterGen-base,formula_Al2Cd_gen_10100_relaxed.cif,-0.00011905283,-0.1929314817954489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Cd_gen_10100_relaxed.cif,-0.011515722,Al2Cd_gen_10100,9.333333333333334,1.8856180831641267
MatterGen-base,formula_Ag11SbAu7_gen_7876_relaxed.cif,-0.00035180524,-4.9961012132924686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ag11SbAu7_gen_7876_relaxed.cif,0.0036600828,Ag11SbAu7_gen_7876,8.842105263157896,1.2675362714518206
MatterGen-base,formula_Ba5InBr12_gen_4218_relaxed.cif,1.0003339,-0.028956514515152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba5InBr12_gen_4218_relaxed.cif,-2.0732574,Ba5InBr12_gen_4218,4.777777777777778,2.2249982660556427
MatterGen-base,formula_Ca2CoSi4Pt3_gen_6963_relaxed.cif,-0.00022811443,-0.0556117130292468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ca2CoSi4Pt3_gen_6963_relaxed.cif,-0.8747326,Ca2CoSi4Pt3_gen_6963,6.8,4.621688003316537
MatterGen-base,formula_Ba2Pr4Tl3O2_gen_10788_relaxed.cif,-0.00051056594,-1.2918743753108777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2Pr4Tl3O2_gen_10788_relaxed.cif,-1.4040402,Ba2Pr4Tl3O2_gen_10788,3.090909090909091,1.9284730395996752
MatterGen-base,formula_As3H5Se4_gen_9317_relaxed.cif,0.9994664,-0.1149853523061269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_As3H5Se4_gen_9317_relaxed.cif,-0.15324035,As3H5Se4_gen_9317,1.5833333333333333,0.8620067027323834
MatterGen-base,formula_BaH6Rh_gen_8440_relaxed.cif,0.9958526,-8.678031835183246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaH6Rh_gen_8440_relaxed.cif,-0.47986403,BaH6Rh_gen_8440,3.0,3.774917217635375
MatterGen-base,formula_Al12Ga6Sn_gen_6678_relaxed.cif,-0.00026039034,-0.0254041905747348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al12Ga6Sn_gen_6678_relaxed.cif,-0.048618242,Al12Ga6Sn_gen_6678,10.578947368421053,1.183918092547578
MatterGen-base,formula_BeCuCl3_gen_897_relaxed.cif,1.0003717,-0.3838216256298233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeCuCl3_gen_897_relaxed.cif,-1.4362148,BeCuCl3_gen_897,2.4,0.8
MatterGen-base,formula_BaNdZn2_gen_3767_relaxed.cif,-0.0011223555,-7.033493782620943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNdZn2_gen_3767_relaxed.cif,-0.2639743,BaNdZn2_gen_3767,8.0,3.6742346141747673
MatterGen-base,formula_Al2InGa3(BiS6)2_gen_11922_relaxed.cif,0.99973226,-0.0388779895446381,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2InGa3(BiS6)2_gen_11922_relaxed.cif,-0.9889319,Al2InGa3(BiS6)2_gen_11922,3.0,1.3416407864998738
MatterGen-base,formula_B2PdPt_gen_10003_relaxed.cif,-0.0011642426,-0.0310308638295602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_B2PdPt_gen_10003_relaxed.cif,-0.089882314,B2PdPt_gen_10003,3.5,2.0615528128088303
MatterGen-base,formula_BaNa(LiAs)2_gen_8765_relaxed.cif,0.9957197,-2.02251794100657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNa(LiAs)2_gen_8765_relaxed.cif,-0.8230839,BaNa(LiAs)2_gen_8765,8.0,3.7859388972001824
MatterGen-base,formula_BeBr2_gen_8400_relaxed.cif,0.9974841,-0.2353714973601829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BeBr2_gen_8400_relaxed.cif,-1.1554788,BeBr2_gen_8400,2.6666666666666665,0.9428090415820635
MatterGen-base,formula_BaNa2Ca_gen_1857_relaxed.cif,-0.0041948,-0.4811086423749972,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_BaNa2Ca_gen_1857_relaxed.cif,-0.06589377,BaNa2Ca_gen_1857,8.0,0.0
MatterGen-base,formula_AlFe2_gen_1224_relaxed.cif,-0.0006964877,-1.1003466898677378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_AlFe2_gen_1224_relaxed.cif,-0.24428603,AlFe2_gen_1224,8.0,0.7071067811865476
MatterGen-base,formula_Ba3Pt_gen_7451_relaxed.cif,-0.0013873875,-5.981587830936149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba3Pt_gen_7451_relaxed.cif,-0.5074638,Ba3Pt_gen_7451,6.0,3.6742346141747673
MatterGen-base,formula_Ba2CuNi_gen_3015_relaxed.cif,-0.0010297708,-0.0598711023817631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba2CuNi_gen_3015_relaxed.cif,0.01059325,Ba2CuNi_gen_3015,4.0,2.0
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MatterGen-base,formula_Al2Cu_gen_9237_relaxed.cif,0.0009826943,-1.161208688908623e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Al2Cu_gen_9237_relaxed.cif,-0.1782311,Al2Cu_gen_9237,6.0,1.4142135623730951
MatterGen-base,formula_Ba8PdRh3_gen_8799_relaxed.cif,3.5390258e-05,-8.139027123512469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part0/formula_Ba8PdRh3_gen_8799_relaxed.cif,-0.23542057,Ba8PdRh3_gen_8799,4.0,1.4142135623730951
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MatterGen-base,formula_DyAl2Ag_gen_10638_relaxed.cif,0.00087922066,-9.333650240777908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyAl2Ag_gen_10638_relaxed.cif,-0.44113585,DyAl2Ag_gen_10638,6.25,1.6393596310755
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MatterGen-base,formula_Cs2Ni3Se4_gen_8570_relaxed.cif,1.0000508,-1.0328332267550202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Ni3Se4_gen_8570_relaxed.cif,-0.74425244,Cs2Ni3Se4_gen_8570,5.777777777777778,4.416579314300397
MatterGen-base,formula_DyEr4Sc3_gen_2550_relaxed.cif,-0.0012850799,-0.202056306459746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyEr4Sc3_gen_2550_relaxed.cif,0.005473256,DyEr4Sc3_gen_2550,12.0,0.0
MatterGen-base,formula_CsPr(FeCl4)2_gen_8307_relaxed.cif,0.030461382,-9.570591741289882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsPr(FeCl4)2_gen_8307_relaxed.cif,-1.8546776,CsPr(FeCl4)2_gen_8307,2.3333333333333335,1.9720265943665387
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MatterGen-base,formula_Dy9Tl2NiPd4_gen_11161_relaxed.cif,-0.000796631,-0.1024247442045323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy9Tl2NiPd4_gen_11161_relaxed.cif,-0.62421554,Dy9Tl2NiPd4_gen_11161,5.6875,1.9273929931386593
MatterGen-base,formula_CsTi(TlBr4)2_gen_6149_relaxed.cif,0.99612105,-3.028256425002177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTi(TlBr4)2_gen_6149_relaxed.cif,-1.4558011,CsTi(TlBr4)2_gen_6149,3.3333333333333335,3.3249895572100003
MatterGen-base,formula_Dy4SnBiTe2_gen_2784_relaxed.cif,-0.00032367557,-7.93304638471348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4SnBiTe2_gen_2784_relaxed.cif,-1.1733072,Dy4SnBiTe2_gen_2784,6.0,0.0
MatterGen-base,formula_CsKRbAs_gen_9982_relaxed.cif,0.9966645,-0.6203072059409845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKRbAs_gen_9982_relaxed.cif,-0.24001418,CsKRbAs_gen_9982,8.0,0.0
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MatterGen-base,formula_CsK3RbZn3F12_gen_819_relaxed.cif,0.99994063,-0.6963595673140494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsK3RbZn3F12_gen_819_relaxed.cif,-2.7613285,CsK3RbZn3F12_gen_819,2.85,2.0068632240389475
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MatterGen-base,formula_DyEr2Pt_gen_6416_relaxed.cif,-0.0007551126,-5.4892123918148784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyEr2Pt_gen_6416_relaxed.cif,-0.72406006,DyEr2Pt_gen_6416,3.5,2.179449471770337
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MatterGen-base,formula_Dy4HoTmSi5Rh9_gen_8206_relaxed.cif,0.00016158819,-0.8351607598818365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4HoTmSi5Rh9_gen_8206_relaxed.cif,-1.037186,Dy4HoTmSi5Rh9_gen_8206,5.1,2.8442925306655784
MatterGen-base,formula_CuHRh3_gen_2748_relaxed.cif,-0.001934573,-9.40174453271248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuHRh3_gen_2748_relaxed.cif,-0.046854347,CuHRh3_gen_2748,2.4,1.8547236990991405
MatterGen-base,formula_CsAgHgF4_gen_4640_relaxed.cif,1.0005382,-0.3647749840401894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAgHgF4_gen_4640_relaxed.cif,-1.9520007,CsAgHgF4_gen_4640,2.7142857142857144,1.2777531299998799
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MatterGen-base,formula_Cs7Ge2Se9_gen_891_relaxed.cif,0.99885213,-0.0333936970350458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs7Ge2Se9_gen_891_relaxed.cif,-1.0466403,Cs7Ge2Se9_gen_891,2.7777777777777777,1.8724777273725242
MatterGen-base,formula_CsMgSe2_gen_10918_relaxed.cif,0.99879456,-0.0435282785867371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsMgSe2_gen_10918_relaxed.cif,-1.3480625,CsMgSe2_gen_10918,3.1666666666666665,1.6244657241348273
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MatterGen-base,formula_CuAgBr3_gen_6273_relaxed.cif,0.0046048686,-8.842697772015037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAgBr3_gen_6273_relaxed.cif,-0.5949098,CuAgBr3_gen_6273,2.4,1.019803902718557
MatterGen-base,formula_CsBaCuI4_gen_11391_relaxed.cif,1.0004895,-0.0330639111665655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBaCuI4_gen_11391_relaxed.cif,-1.3721215,CsBaCuI4_gen_11391,3.2857142857142856,2.8642768079662035
MatterGen-base,formula_Cs2Rb13AuO4_gen_9635_relaxed.cif,0.9976038,-0.1086819936755479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Rb13AuO4_gen_9635_relaxed.cif,-0.67892396,Cs2Rb13AuO4_gen_9635,2.4,1.8275666882497066
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MatterGen-base,formula_Cu3HPt_gen_2346_relaxed.cif,-0.0006283112,-1.16303447526316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu3HPt_gen_2346_relaxed.cif,-0.10753912,Cu3HPt_gen_2346,4.8,3.919183588453085
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MatterGen-base,formula_CsNaLi2O2_gen_8447_relaxed.cif,1.000029,-0.1117611693065727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNaLi2O2_gen_8447_relaxed.cif,-1.6803137,CsNaLi2O2_gen_8447,2.6666666666666665,0.9428090415820635
MatterGen-base,formula_Cs2SrLi2F7_gen_9966_relaxed.cif,0.99997735,-1.9010824695593656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2SrLi2F7_gen_9966_relaxed.cif,-3.1264052,Cs2SrLi2F7_gen_9966,3.5833333333333335,3.0402393911591163
MatterGen-base,formula_Cu2SiNi_gen_5898_relaxed.cif,-7.151812e-05,-1.7460956561084433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2SiNi_gen_5898_relaxed.cif,-0.16771016,Cu2SiNi_gen_5898,8.0,0.0
MatterGen-base,formula_Cs2RbHgCl5_gen_10059_relaxed.cif,1.0004834,-0.3358062943014665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2RbHgCl5_gen_10059_relaxed.cif,-1.9014134,Cs2RbHgCl5_gen_10059,3.5555555555555554,2.2166597048066667
MatterGen-base,formula_Cs2TbO3_gen_342_relaxed.cif,0.02684104,-0.4483395687424995,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TbO3_gen_342_relaxed.cif,-2.2939103,Cs2TbO3_gen_342,3.3333333333333335,1.5986105077709065
MatterGen-base,formula_Cs2Sr3LiTi3O7_gen_5395_relaxed.cif,0.005000785,-0.0287874190685248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Sr3LiTi3O7_gen_5395_relaxed.cif,-2.52039,Cs2Sr3LiTi3O7_gen_5395,2.75,0.9682458365518543
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MatterGen-base,formula_Cs2TbPr2InO6_gen_8244_relaxed.cif,1.0001076,-1.3218626506877376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TbPr2InO6_gen_8244_relaxed.cif,-2.884948,Cs2TbPr2InO6_gen_8244,2.8333333333333335,1.1426091000668406
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MatterGen-base,formula_CsSrI3_gen_11403_relaxed.cif,1.0007577,-0.4505333392350485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsSrI3_gen_11403_relaxed.cif,-1.856265,CsSrI3_gen_11403,3.6,1.9595917942265426
MatterGen-base,formula_Dy2Mg(TlSe2)3_gen_7775_relaxed.cif,0.99660194,-1.0299779702854965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Mg(TlSe2)3_gen_7775_relaxed.cif,-1.3970764,Dy2Mg(TlSe2)3_gen_7775,4.5,1.5
MatterGen-base,formula_Er2GaGe_gen_5014_relaxed.cif,-0.0012408905,-0.0895868039728485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2GaGe_gen_5014_relaxed.cif,-0.7738719,Er2GaGe_gen_5014,4.5,2.5
MatterGen-base,formula_Cu(PdO2)2_gen_6081_relaxed.cif,-0.002517961,-1.4151376869323848e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu(PdO2)2_gen_6081_relaxed.cif,-0.89211094,Cu(PdO2)2_gen_6081,4.571428571428571,0.9035079029052514
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MatterGen-base,formula_Cs4Au2Se_gen_3352_relaxed.cif,0.99582577,-4.781021392801825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4Au2Se_gen_3352_relaxed.cif,-0.6785494,Cs4Au2Se_gen_3352,6.0,1.5118578920369088
MatterGen-base,formula_CsO10_gen_9588_relaxed.cif,0.0023775846,-2.6249133679253203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsO10_gen_9588_relaxed.cif,-0.3844598,CsO10_gen_9588,1.9090909090909092,2.8747978728803445
MatterGen-base,formula_CsCdBi_gen_44_relaxed.cif,0.0009008683,-5.313525912903008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsCdBi_gen_44_relaxed.cif,-0.34413522,CsCdBi_gen_44,6.0,4.242640687119285
MatterGen-base,formula_Er2RhPb_gen_489_relaxed.cif,0.0003389828,-1.090248710532448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2RhPb_gen_489_relaxed.cif,-0.7407445,Er2RhPb_gen_489,7.0,3.3166247903554
MatterGen-base,formula_Cs3Re(ClF3)2_gen_5889_relaxed.cif,0.99985445,-1.8782272141696432e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Re(ClF3)2_gen_5889_relaxed.cif,-2.6342404,Cs3Re(ClF3)2_gen_5889,3.5,2.565800719723442
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MatterGen-base,formula_CsInGaAu_gen_11540_relaxed.cif,-0.00023481995,-0.1096079070870241,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsInGaAu_gen_11540_relaxed.cif,-0.2737801,CsInGaAu_gen_11540,5.25,2.48746859276655
MatterGen-base,formula_Cs2SeIBr6_gen_11452_relaxed.cif,0.95916545,-2.6317293406223548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2SeIBr6_gen_11452_relaxed.cif,-0.7685505,Cs2SeIBr6_gen_11452,4.0,4.242640687119285
MatterGen-base,formula_Cu2Pd2Au_gen_2413_relaxed.cif,-0.00033227354,-1.2511981094611075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2Pd2Au_gen_2413_relaxed.cif,-0.11267373,Cu2Pd2Au_gen_2413,8.0,3.03315017762062
MatterGen-base,formula_Cs4KRb3Ag_gen_10311_relaxed.cif,-0.0013278462,-0.1239601736575493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4KRb3Ag_gen_10311_relaxed.cif,0.013849795,Cs4KRb3Ag_gen_10311,5.444444444444445,3.715167443844553
MatterGen-base,formula_CuNi2_gen_2132_relaxed.cif,-0.00020191073,-1.3314173663526334e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuNi2_gen_2132_relaxed.cif,0.023899704,CuNi2_gen_2132,12.0,0.816496580927726
MatterGen-base,formula_Cs3Tl4F8_gen_2788_relaxed.cif,1.0000441,-0.2109161529128554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Tl4F8_gen_2788_relaxed.cif,-2.4061859,Cs3Tl4F8_gen_2788,2.4,1.0832051206181281
MatterGen-base,formula_Dy5YCuSe5_gen_6368_relaxed.cif,-0.00065811723,-4.8272067701141444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy5YCuSe5_gen_6368_relaxed.cif,-1.6621671,Dy5YCuSe5_gen_6368,4.75,1.479019945774904
MatterGen-base,formula_Cs6K2AuBr_gen_8399_relaxed.cif,0.99752307,-8.87716836719318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs6K2AuBr_gen_8399_relaxed.cif,-0.45103806,Cs6K2AuBr_gen_8399,4.8,3.919183588453085
MatterGen-base,formula_CsAg2HgCl7_gen_11964_relaxed.cif,-0.00069151074,-1.965786960573184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAg2HgCl7_gen_11964_relaxed.cif,-1.086715,CsAg2HgCl7_gen_11964,3.5454545454545454,2.2709083630539633
MatterGen-base,formula_CsKHg_gen_10827_relaxed.cif,-0.0016623698,-1.1278809702345554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKHg_gen_10827_relaxed.cif,-0.26174852,CsKHg_gen_10827,2.6666666666666665,1.247219128924647
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MatterGen-base,formula_CsGa2HgI6_gen_7156_relaxed.cif,0.9965284,-0.0840059644917229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsGa2HgI6_gen_7156_relaxed.cif,-0.9537531,CsGa2HgI6_gen_7156,2.3,1.7349351572897471
MatterGen-base,formula_CsNa2SmCl6_gen_6061_relaxed.cif,1.0000015,-0.5500731103850443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNa2SmCl6_gen_6061_relaxed.cif,-2.3739054,CsNa2SmCl6_gen_6061,3.6,1.9078784028338915
MatterGen-base,formula_Cs8Au2SBr_gen_2559_relaxed.cif,-0.0008433461,-0.0120737491997334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs8Au2SBr_gen_2559_relaxed.cif,-0.78013206,Cs8Au2SBr_gen_2559,3.1666666666666665,1.3437096247164249
MatterGen-base,formula_Dy7Si2Se3_gen_6528_relaxed.cif,-0.0013745874,-0.0600753543770524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy7Si2Se3_gen_6528_relaxed.cif,-1.2895871,Dy7Si2Se3_gen_6528,4.25,1.963203164898291
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MatterGen-base,formula_Cu2Rh_gen_10613_relaxed.cif,0.00086744875,4.7522177029221386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2Rh_gen_10613_relaxed.cif,0.008457944,Cu2Rh_gen_10613,12.0,0.0
MatterGen-base,formula_Dy3HgAu2_gen_4692_relaxed.cif,-0.0012079477,-5.578804349612448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3HgAu2_gen_4692_relaxed.cif,-0.74490714,Dy3HgAu2_gen_4692,8.0,0.0
MatterGen-base,formula_DyNi4Ge3_gen_6686_relaxed.cif,-0.00049726665,-0.0747133847339085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyNi4Ge3_gen_6686_relaxed.cif,-0.5257207,DyNi4Ge3_gen_6686,6.875,3.2572035551988456
MatterGen-base,formula_Cs3CuSe2_gen_2340_relaxed.cif,0.99846005,-6.14312511030128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3CuSe2_gen_2340_relaxed.cif,-1.003473,Cs3CuSe2_gen_2340,3.0,1.7320508075688772
MatterGen-base,formula_Dy8CuNi2Rh_gen_5120_relaxed.cif,-0.0009509213,-4.898343492473243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy8CuNi2Rh_gen_5120_relaxed.cif,-0.35709566,Dy8CuNi2Rh_gen_5120,3.6666666666666665,1.9720265943665387
MatterGen-base,formula_CsRb4I5_gen_3996_relaxed.cif,0.9964566,-0.4313988767771726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRb4I5_gen_3996_relaxed.cif,-1.5119784,CsRb4I5_gen_3996,6.0,0.0
MatterGen-base,formula_Dy(Co2Sn3)2_gen_10217_relaxed.cif,-0.00053784624,-1.1219042590969105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy(Co2Sn3)2_gen_10217_relaxed.cif,-0.28097656,Dy(Co2Sn3)2_gen_10217,6.181818181818182,2.6222191094283556
MatterGen-base,formula_Cs6La3O7_gen_10369_relaxed.cif,0.9992229,-0.1094948775557359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs6La3O7_gen_10369_relaxed.cif,-2.4611723,Cs6La3O7_gen_10369,2.8125,1.3792547806696194
MatterGen-base,formula_CsCe2F8_gen_11537_relaxed.cif,0.99924433,-0.0041166420230938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsCe2F8_gen_11537_relaxed.cif,-4.10768,CsCe2F8_gen_11537,4.545454545454546,3.114880308911239
MatterGen-base,formula_CsTeAu_gen_4134_relaxed.cif,0.52099913,-0.0734367484360786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTeAu_gen_4134_relaxed.cif,-0.71577954,CsTeAu_gen_4134,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_Dy5Fe2C7_gen_3906_relaxed.cif,-0.0008776337,-0.0271728942359319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy5Fe2C7_gen_3906_relaxed.cif,-0.2894059,Dy5Fe2C7_gen_3906,3.2142857142857144,2.30460940070024
MatterGen-base,formula_Cs3Pr2YS6_gen_3575_relaxed.cif,0.9987122,-1.324110814800719e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Pr2YS6_gen_3575_relaxed.cif,-2.0940702,Cs3Pr2YS6_gen_3575,4.5,1.5
MatterGen-base,formula_DyErCuPt_gen_1468_relaxed.cif,-0.00079588965,-0.8996500447353489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyErCuPt_gen_1468_relaxed.cif,-0.78693485,DyErCuPt_gen_1468,8.0,0.0
MatterGen-base,formula_DyLuNiRh_gen_6670_relaxed.cif,-0.001434993,-6.452592148268925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyLuNiRh_gen_6670_relaxed.cif,-0.7001511,DyLuNiRh_gen_6670,8.0,0.0
MatterGen-base,formula_DyEr2(TmPd)2_gen_7743_relaxed.cif,9.78224e-05,-0.0076118324200343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyEr2(TmPd)2_gen_7743_relaxed.cif,-0.55558074,DyEr2(TmPd)2_gen_7743,4.0,2.0
MatterGen-base,formula_Cs3Tb2TlO6_gen_10240_relaxed.cif,1.0015696,-0.3158072797796696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Tb2TlO6_gen_10240_relaxed.cif,-2.4615593,Cs3Tb2TlO6_gen_10240,4.5,1.5
MatterGen-base,formula_Dy13InHg5_gen_10548_relaxed.cif,-0.0016206205,-0.1798962368868283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy13InHg5_gen_10548_relaxed.cif,-0.31635457,Dy13InHg5_gen_10548,2.526315789473684,2.0356925900856546
MatterGen-base,formula_CsRb(CuAs)2_gen_2160_relaxed.cif,2.489984e-05,-8.060018598726297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRb(CuAs)2_gen_2160_relaxed.cif,-0.3304966,CsRb(CuAs)2_gen_2160,7.0,5.916079783099616
MatterGen-base,formula_DyTlAg_gen_3148_relaxed.cif,-0.0005492866,-6.717677798078905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyTlAg_gen_3148_relaxed.cif,-0.32487434,DyTlAg_gen_3148,7.333333333333333,1.699673171197595
MatterGen-base,formula_DyCuB2Ir_gen_10811_relaxed.cif,9.917468e-05,-0.1587515207567789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyCuB2Ir_gen_10811_relaxed.cif,-0.5204773,DyCuB2Ir_gen_10811,5.2,5.5641710972974225
MatterGen-base,formula_Cu7Sn2Rh11_gen_264_relaxed.cif,-0.00081449375,-8.004229067654917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu7Sn2Rh11_gen_264_relaxed.cif,-0.10816944,Cu7Sn2Rh11_gen_264,12.0,0.0
MatterGen-base,formula_Cs2TlRu2O9_gen_3377_relaxed.cif,0.9980004,-0.0699221304133534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TlRu2O9_gen_3377_relaxed.cif,-1.4804134,Cs2TlRu2O9_gen_3377,1.9285714285714286,1.5795245991068558
MatterGen-base,formula_Cs3Rb3(NaHg)2_gen_8766_relaxed.cif,-0.0023848414,-0.2889570651000542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Rb3(NaHg)2_gen_8766_relaxed.cif,-0.13944392,Cs3Rb3(NaHg)2_gen_8766,2.9,1.0440306508910548
MatterGen-base,formula_Dy5Al5Pd_gen_3927_relaxed.cif,-0.00015775114,-0.0144111333865681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy5Al5Pd_gen_3927_relaxed.cif,-0.53547525,Dy5Al5Pd_gen_3927,4.7272727272727275,2.5968830649246724
MatterGen-base,formula_CuSn2Au3_gen_7408_relaxed.cif,0.00076778606,-9.93481540197696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuSn2Au3_gen_7408_relaxed.cif,-0.052208558,CuSn2Au3_gen_7408,6.833333333333333,1.5723301886761005
MatterGen-base,formula_Cu2Ir2Pd5S11_gen_1452_relaxed.cif,0.9989034,-0.0233498980177784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2Ir2Pd5S11_gen_1452_relaxed.cif,-0.6387827,Cu2Ir2Pd5S11_gen_1452,4.05,1.116915395184434
MatterGen-base,formula_Cs2Na4Sr_gen_11924_relaxed.cif,-0.0016207881,-0.4606017424646982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Na4Sr_gen_11924_relaxed.cif,-0.014923632,Cs2Na4Sr_gen_11924,5.428571428571429,3.619674131234265
MatterGen-base,formula_Dy(Zn2Pt3)2_gen_8479_relaxed.cif,-0.0009278618,-0.4958996817208493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy(Zn2Pt3)2_gen_8479_relaxed.cif,-0.6695967,Dy(Zn2Pt3)2_gen_8479,8.181818181818182,1.6958871005616027
MatterGen-base,formula_Cu(Pd3Se4)2_gen_471_relaxed.cif,0.000324741,-0.3034812728678709,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu(Pd3Se4)2_gen_471_relaxed.cif,-0.43124214,Cu(Pd3Se4)2_gen_471,4.133333333333334,0.6182412330330469
MatterGen-base,formula_Er2OsPd_gen_11458_relaxed.cif,4.6338886e-05,-4.4036317634949374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2OsPd_gen_11458_relaxed.cif,-0.60424,Er2OsPd_gen_11458,8.0,0.0
MatterGen-base,formula_Cs4Ce3ScSe8_gen_6682_relaxed.cif,0.99787366,-1.2416133424124225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4Ce3ScSe8_gen_6682_relaxed.cif,-1.8862276,Cs4Ce3ScSe8_gen_6682,4.5,1.5
MatterGen-base,formula_Dy2TmScAs4_gen_11719_relaxed.cif,-0.0017757639,-9.378485870308605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2TmScAs4_gen_11719_relaxed.cif,-1.4708482,Dy2TmScAs4_gen_11719,6.0,0.0
MatterGen-base,formula_Dy13In2_gen_6563_relaxed.cif,-0.0006562583,-0.0267573033758371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy13In2_gen_6563_relaxed.cif,-0.08374996,Dy13In2_gen_6563,6.866666666666666,2.6549743668986503
MatterGen-base,formula_DyAgHg_gen_11698_relaxed.cif,-0.0006786138,-0.0448476280477883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyAgHg_gen_11698_relaxed.cif,-0.37176305,DyAgHg_gen_11698,9.333333333333334,0.4714045207910317
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MatterGen-base,formula_Cs6AuOF_gen_6523_relaxed.cif,0.99701893,-0.0396577524918769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs6AuOF_gen_6523_relaxed.cif,-1.1634104,Cs6AuOF_gen_6523,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_CsPrS4_gen_1577_relaxed.cif,0.99984026,-0.1595756558198535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsPrS4_gen_1577_relaxed.cif,-1.553081,CsPrS4_gen_1577,2.8333333333333335,2.2669117514559076
MatterGen-base,formula_CsIn3Ru_gen_940_relaxed.cif,-0.0021241866,-3.9298333026247496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsIn3Ru_gen_940_relaxed.cif,0.08228591,CsIn3Ru_gen_940,4.8,3.919183588453085
MatterGen-base,formula_DyAlFe2_gen_11431_relaxed.cif,5.9604645e-05,-3.86476513705184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyAlFe2_gen_11431_relaxed.cif,-0.009403378,DyAlFe2_gen_11431,8.0,0.0
MatterGen-base,formula_Dy2AgF7_gen_6480_relaxed.cif,1.0006785,-1.2342273937833297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2AgF7_gen_6480_relaxed.cif,-3.777502,Dy2AgF7_gen_6480,3.3,2.051828452868319
MatterGen-base,formula_Er2HfMnO6_gen_5160_relaxed.cif,0.9989575,-0.2779366400887735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2HfMnO6_gen_5160_relaxed.cif,-3.5888565,Er2HfMnO6_gen_5160,3.6,1.624807680927192
MatterGen-base,formula_DyTl3_gen_9338_relaxed.cif,0.0003617704,-5.113648519996849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyTl3_gen_9338_relaxed.cif,-0.21391234,DyTl3_gen_9338,12.0,0.0
MatterGen-base,formula_DyTm3(AgTe3)2_gen_9903_relaxed.cif,0.99999464,-0.5777573719839346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyTm3(AgTe3)2_gen_9903_relaxed.cif,-1.1903937,DyTm3(AgTe3)2_gen_9903,4.666666666666667,1.3743685418725535
MatterGen-base,formula_CsIn3Sn_gen_8513_relaxed.cif,7.50944e-05,-0.3383037100290533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsIn3Sn_gen_8513_relaxed.cif,-0.18252046,CsIn3Sn_gen_8513,5.8,1.6
MatterGen-base,formula_DyNiSb2_gen_3595_relaxed.cif,-0.0018082783,-1.0668919351394601e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyNiSb2_gen_3595_relaxed.cif,-0.8169342,DyNiSb2_gen_3595,7.0,3.3166247903554
MatterGen-base,formula_Cs3Tl3(I2Br)2_gen_1685_relaxed.cif,0.99885154,-0.287767518444075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Tl3(I2Br)2_gen_1685_relaxed.cif,-1.4594355,Cs3Tl3(I2Br)2_gen_1685,3.75,1.689427911059441
MatterGen-base,formula_Cs3In(SnTe2)2_gen_2470_relaxed.cif,0.99963164,-0.1282507483178401,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3In(SnTe2)2_gen_2470_relaxed.cif,-0.86334467,Cs3In(SnTe2)2_gen_2470,3.7,2.0999999999999996
MatterGen-base,formula_CsIrRhO6_gen_1118_relaxed.cif,-0.005781725,-0.0125163830203763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsIrRhO6_gen_1118_relaxed.cif,-1.285843,CsIrRhO6_gen_1118,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Cs3(HgAu2)2_gen_11840_relaxed.cif,0.00013709441,-4.7276904497782426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3(HgAu2)2_gen_11840_relaxed.cif,-0.2921576,Cs3(HgAu2)2_gen_11840,5.333333333333333,1.8257418583505538
MatterGen-base,formula_DyHo2ErO6_gen_9503_relaxed.cif,0.99963343,-1.2912568714219025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHo2ErO6_gen_9503_relaxed.cif,-4.051723,DyHo2ErO6_gen_9503,4.8,0.9797958971132713
MatterGen-base,formula_Cs8AgBi2_gen_9236_relaxed.cif,-0.000510104,-4.856816922882309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs8AgBi2_gen_9236_relaxed.cif,-0.2542022,Cs8AgBi2_gen_9236,5.454545454545454,1.970862126243527
MatterGen-base,formula_CsAlSe2_gen_2588_relaxed.cif,0.99983454,-0.0054972265925913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAlSe2_gen_2588_relaxed.cif,-1.4429753,CsAlSe2_gen_2588,3.0,1.0
MatterGen-base,formula_Cs2Na4Sn2Hg_gen_10178_relaxed.cif,-0.0012370013,-1.1921456038986205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Na4Sn2Hg_gen_10178_relaxed.cif,-0.22508137,Cs2Na4Sn2Hg_gen_10178,4.666666666666667,2.581988897471611
MatterGen-base,formula_Er2Ga3CoPt4_gen_7515_relaxed.cif,-0.00055969507,-7.364138222314588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Ga3CoPt4_gen_7515_relaxed.cif,-0.87132347,Er2Ga3CoPt4_gen_7515,6.0,3.03315017762062
MatterGen-base,formula_Cs3Hg3I2_gen_11050_relaxed.cif,-0.0021179095,-0.1553124487897793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Hg3I2_gen_11050_relaxed.cif,-0.8870045,Cs3Hg3I2_gen_11050,5.875,2.9341736485763756
MatterGen-base,formula_Dy5Cd3Rh4_gen_8595_relaxed.cif,-0.00094375387,-6.86759982696859e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy5Cd3Rh4_gen_8595_relaxed.cif,-0.69808424,Dy5Cd3Rh4_gen_8595,4.666666666666667,1.7950549357115013
MatterGen-base,formula_Dy2Er4Mg_gen_8128_relaxed.cif,-0.00093905255,-0.7534380178797943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Er4Mg_gen_8128_relaxed.cif,0.006877199,Dy2Er4Mg_gen_8128,12.0,0.0
MatterGen-base,formula_Dy2ZnIrC_gen_10796_relaxed.cif,-0.001229845,-1.3367308109907268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2ZnIrC_gen_10796_relaxed.cif,-0.58893794,Dy2ZnIrC_gen_10796,3.2,2.4000000000000004
MatterGen-base,formula_Dy2AlPd2_gen_5577_relaxed.cif,-0.00028470904,-8.057682100094057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2AlPd2_gen_5577_relaxed.cif,-0.8999214,Dy2AlPd2_gen_5577,4.4,1.3564659966250536
MatterGen-base,formula_Dy3Ni2Sn5_gen_2355_relaxed.cif,6.125122e-05,-1.1560781924279893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3Ni2Sn5_gen_2355_relaxed.cif,-0.60558844,Dy3Ni2Sn5_gen_2355,5.2,3.4292856398964497
MatterGen-base,formula_CsSnAu_gen_4686_relaxed.cif,0.0008459687,-0.3656699971925493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsSnAu_gen_4686_relaxed.cif,-0.3081758,CsSnAu_gen_4686,3.8333333333333335,2.3746344747958346
MatterGen-base,formula_Cs2Zr(AgSe2)2_gen_4529_relaxed.cif,1.0006187,-0.1111565576939231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Zr(AgSe2)2_gen_4529_relaxed.cif,-1.119694,Cs2Zr(AgSe2)2_gen_4529,4.888888888888889,2.8458329944145997
MatterGen-base,formula_DyNiGeSe3_gen_4991_relaxed.cif,0.99734724,-0.2270196197433572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyNiGeSe3_gen_4991_relaxed.cif,-0.89766896,DyNiGeSe3_gen_4991,3.8333333333333335,2.034425935955617
MatterGen-base,formula_DyHPd3_gen_560_relaxed.cif,-0.0010984391,-9.586558651856745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHPd3_gen_560_relaxed.cif,-0.72754097,DyHPd3_gen_560,4.8,3.919183588453085
MatterGen-base,formula_DyYSc_gen_5277_relaxed.cif,-0.0011506528,-9.473362762033933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyYSc_gen_5277_relaxed.cif,0.011245355,DyYSc_gen_5277,12.0,0.0
MatterGen-base,formula_Cu2Bi(ICl4)3_gen_6439_relaxed.cif,1.0013978,-0.0676024643995023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2Bi(ICl4)3_gen_6439_relaxed.cif,-0.86522233,Cu2Bi(ICl4)3_gen_6439,1.5,0.7637626158259734
MatterGen-base,formula_Cs3Ho2TlO6_gen_6491_relaxed.cif,1.0011389,-0.2374617932353887,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Ho2TlO6_gen_6491_relaxed.cif,-2.4743035,Cs3Ho2TlO6_gen_6491,4.5,1.5
MatterGen-base,formula_Cs3K(RbNa3)2_gen_1661_relaxed.cif,0.0016096719,-0.0550495006631666,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3K(RbNa3)2_gen_1661_relaxed.cif,0.01997155,Cs3K(RbNa3)2_gen_1661,7.833333333333333,2.3392781412697
MatterGen-base,formula_CsPdBr10_gen_8978_relaxed.cif,0.99765813,-0.0366265360039506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsPdBr10_gen_8978_relaxed.cif,-0.8369442,CsPdBr10_gen_8978,2.3333333333333335,1.4907119849998596
MatterGen-base,formula_Cs2Rb5PBr10_gen_777_relaxed.cif,0.998345,-0.0817440135391368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Rb5PBr10_gen_777_relaxed.cif,-1.7475702,Cs2Rb5PBr10_gen_777,3.7222222222222223,1.5918387535438228
MatterGen-base,formula_Dy8FeRu2_gen_10422_relaxed.cif,-0.00029116496,-0.0723792593848436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy8FeRu2_gen_10422_relaxed.cif,-0.21207032,Dy8FeRu2_gen_10422,3.272727272727273,1.7627926754241194
MatterGen-base,formula_CuNi2HPt_gen_9632_relaxed.cif,-0.0015405603,-2.194046003333604e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuNi2HPt_gen_9632_relaxed.cif,-0.11054991,CuNi2HPt_gen_9632,4.8,3.919183588453085
MatterGen-base,formula_CsTl6Sn_gen_4526_relaxed.cif,0.0010010079,2.5080452095688494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTl6Sn_gen_4526_relaxed.cif,-0.054410204,CsTl6Sn_gen_4526,6.75,3.6314597615834874
MatterGen-base,formula_DyMg2Sc_gen_2985_relaxed.cif,-0.00048053265,-5.64915019946391e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyMg2Sc_gen_2985_relaxed.cif,-0.034102365,DyMg2Sc_gen_2985,8.0,0.0
MatterGen-base,formula_Dy8CoHg2_gen_1835_relaxed.cif,-0.0012302101,-0.2400376500861983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy8CoHg2_gen_1835_relaxed.cif,-0.22605711,Dy8CoHg2_gen_1835,2.5454545454545454,1.7248787237282068
MatterGen-base,formula_CuPdCl4_gen_9964_relaxed.cif,0.74138165,-0.0653859115038876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuPdCl4_gen_9964_relaxed.cif,-0.8648573,CuPdCl4_gen_9964,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_Dy2AlRu2_gen_3663_relaxed.cif,-0.0009896308,2.1558938977671333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2AlRu2_gen_3663_relaxed.cif,-0.53153425,Dy2AlRu2_gen_3663,4.0,0.8944271909999159
MatterGen-base,formula_DyCoIr_gen_6304_relaxed.cif,-0.0012300089,-5.6134166623853336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyCoIr_gen_6304_relaxed.cif,-0.6028825,DyCoIr_gen_6304,6.0,4.242640687119285
MatterGen-base,formula_Cs2NdSmO4_gen_1081_relaxed.cif,0.99916637,-1.7634069289603745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2NdSmO4_gen_1081_relaxed.cif,-2.9219708,Cs2NdSmO4_gen_1081,4.5,1.5
MatterGen-base,formula_Er2NiGe4N_gen_8006_relaxed.cif,-0.0009305477,-0.2008681206396816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2NiGe4N_gen_8006_relaxed.cif,-0.72065234,Er2NiGe4N_gen_8006,3.125,2.027159342528357
MatterGen-base,formula_Cs2Rb3Pd_gen_9306_relaxed.cif,-0.00058579445,-0.3252331512537968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Rb3Pd_gen_9306_relaxed.cif,0.025826082,Cs2Rb3Pd_gen_9306,4.0,3.3166247903554
MatterGen-base,formula_Cu2Ag(NO4)3_gen_4254_relaxed.cif,0.00034769624,-0.1899168978189252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2Ag(NO4)3_gen_4254_relaxed.cif,-0.68013465,Cu2Ag(NO4)3_gen_4254,1.7777777777777777,0.9749960430435691
MatterGen-base,formula_Er2Ga7Pd_gen_7818_relaxed.cif,-0.0009602308,-0.4635449004109122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Ga7Pd_gen_7818_relaxed.cif,-0.54425615,Er2Ga7Pd_gen_7818,6.0,3.03315017762062
MatterGen-base,formula_CsSe_gen_3184_relaxed.cif,0.99781394,-0.2524491535273128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsSe_gen_3184_relaxed.cif,-1.1408906,CsSe_gen_3184,3.5,2.5
MatterGen-base,formula_Dy2MgPd_gen_6431_relaxed.cif,-0.00064724684,-1.000140016859971,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2MgPd_gen_6431_relaxed.cif,-0.5063902,Dy2MgPd_gen_6431,8.5,0.5
MatterGen-base,formula_Er2Sc3Cd_gen_822_relaxed.cif,-0.0014894269,-0.0314095485129029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Sc3Cd_gen_822_relaxed.cif,-0.07528802,Er2Sc3Cd_gen_822,6.166666666666667,1.5723301886761005
MatterGen-base,formula_CuGe3(AsP)2_gen_5002_relaxed.cif,-0.000954818,-0.2093032847705045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuGe3(AsP)2_gen_5002_relaxed.cif,-0.0005943775,CuGe3(AsP)2_gen_5002,3.875,0.33071891388307384
MatterGen-base,formula_Cs4SrBr6_gen_6847_relaxed.cif,0.9995234,-0.9523330077678998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4SrBr6_gen_6847_relaxed.cif,-2.1443164,Cs4SrBr6_gen_6847,2.0,1.348399724926484
MatterGen-base,formula_CsBi3Pt_gen_5659_relaxed.cif,-0.0013785958,-0.3264952208799462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBi3Pt_gen_5659_relaxed.cif,-0.32119158,CsBi3Pt_gen_5659,4.0,1.6733200530681511
MatterGen-base,formula_Cu4Pt7_gen_7201_relaxed.cif,-0.0016932599,-5.5257010515695787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu4Pt7_gen_7201_relaxed.cif,-0.15538971,Cu4Pt7_gen_7201,12.0,0.0
MatterGen-base,formula_CsAuI2_gen_6054_relaxed.cif,0.9974282,-0.1380673843744249,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAuI2_gen_6054_relaxed.cif,-0.9429364,CsAuI2_gen_6054,3.0,2.9154759474226504
MatterGen-base,formula_Cs4Li3Mn2Cl11_gen_11890_relaxed.cif,1.0002037,-0.0887358702282996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4Li3Mn2Cl11_gen_11890_relaxed.cif,-1.9623425,Cs4Li3Mn2Cl11_gen_11890,2.55,1.3955285736952863
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MatterGen-base,formula_DyZnSi_gen_5312_relaxed.cif,-0.00087786093,-0.0214483847905614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyZnSi_gen_5312_relaxed.cif,-0.6131017,DyZnSi_gen_5312,6.0,4.242640687119285
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MatterGen-base,formula_CsPdBr3_gen_2137_relaxed.cif,0.997808,-7.286649293053386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsPdBr3_gen_2137_relaxed.cif,-0.9924377,CsPdBr3_gen_2137,3.2,2.638181191654584
MatterGen-base,formula_Cu4Pd13Pt2_gen_9229_relaxed.cif,-0.000254862,-7.32944152608686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu4Pd13Pt2_gen_9229_relaxed.cif,-0.07650206,Cu4Pd13Pt2_gen_9229,11.368421052631579,0.6657426652986062
MatterGen-base,formula_CsK5(RbNa2)2_gen_10500_relaxed.cif,0.002729714,-0.2115902729599423,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsK5(RbNa2)2_gen_10500_relaxed.cif,0.006007433,CsK5(RbNa2)2_gen_10500,5.583333333333333,2.9849157814287195
MatterGen-base,formula_CsK2GeI8_gen_11828_relaxed.cif,0.999002,-0.2827416260038152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsK2GeI8_gen_11828_relaxed.cif,-1.022692,CsK2GeI8_gen_11828,3.4166666666666665,4.517712056143266
MatterGen-base,formula_Er2Tm7Sc2_gen_7503_relaxed.cif,-0.0007747263,-0.4748701517757437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Tm7Sc2_gen_7503_relaxed.cif,0.016222402,Er2Tm7Sc2_gen_7503,10.0,3.1908961408698624
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MatterGen-base,formula_Dy6PS4N_gen_2056_relaxed.cif,-0.0020934306,-7.942583887690598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy6PS4N_gen_2056_relaxed.cif,-2.0840259,Dy6PS4N_gen_2056,5.166666666666667,1.4624940645653535
MatterGen-base,formula_Dy2Y4Ho2Tm_gen_453_relaxed.cif,-0.0010452792,-0.3583813241138654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Y4Ho2Tm_gen_453_relaxed.cif,0.019565731,Dy2Y4Ho2Tm_gen_453,12.0,0.0
MatterGen-base,formula_CsBr4_gen_4075_relaxed.cif,0.9967625,-0.9240348546836988,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBr4_gen_4075_relaxed.cif,-1.1958652,CsBr4_gen_4075,2.4,2.1071307505705477
MatterGen-base,formula_DyMnSi2Rh_gen_10364_relaxed.cif,-0.00033140182,-0.3023533610930212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyMnSi2Rh_gen_10364_relaxed.cif,-0.8861319,DyMnSi2Rh_gen_10364,6.8,4.621688003316537
MatterGen-base,formula_Dy3TlAg2_gen_10351_relaxed.cif,-0.0006777644,-6.528121787536062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3TlAg2_gen_10351_relaxed.cif,-0.33807606,Dy3TlAg2_gen_10351,8.0,0.0
MatterGen-base,formula_Dy7Ho7Cd2_gen_11846_relaxed.cif,-0.0011304617,-0.2774122826307324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy7Ho7Cd2_gen_11846_relaxed.cif,-0.041289017,Dy7Ho7Cd2_gen_11846,11.6875,0.582961190818051
MatterGen-base,formula_Er2Ge3HRu2_gen_10547_relaxed.cif,-0.00045779347,-0.925417990843824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Ge3HRu2_gen_10547_relaxed.cif,-0.6645225,Er2Ge3HRu2_gen_10547,2.75,1.7853571071357126
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MatterGen-base,formula_CsBaOsWO8_gen_5176_relaxed.cif,-0.0018505715,-3.086346930125678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBaOsWO8_gen_5176_relaxed.cif,-2.0243585,CsBaOsWO8_gen_5176,2.5833333333333335,1.6562172428626494
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MatterGen-base,formula_CsTlPtPb_gen_5441_relaxed.cif,-0.0010916181,-0.0239820473266272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTlPtPb_gen_5441_relaxed.cif,-0.20084193,CsTlPtPb_gen_5441,4.75,1.7853571071357126
MatterGen-base,formula_Cs8Cl7_gen_6189_relaxed.cif,1.0011731,-0.0348586172978572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs8Cl7_gen_6189_relaxed.cif,-2.2316744,Cs8Cl7_gen_6189,5.2,0.541602560309064
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MatterGen-base,formula_CsCdSb_gen_10266_relaxed.cif,0.9965539,-0.0374101010718775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsCdSb_gen_10266_relaxed.cif,-0.3941915,CsCdSb_gen_10266,6.0,4.242640687119285
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MatterGen-base,formula_DyPbIO6_gen_11992_relaxed.cif,0.99945295,-0.0653000157126474,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyPbIO6_gen_11992_relaxed.cif,-1.8806388,DyPbIO6_gen_11992,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_Cu2Ni3Sb_gen_10280_relaxed.cif,0.00070841983,5.890436758031564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2Ni3Sb_gen_10280_relaxed.cif,-0.084106445,Cu2Ni3Sb_gen_10280,10.666666666666666,0.9428090415820634
MatterGen-base,formula_CsSm2TmSnSO2_gen_6158_relaxed.cif,0.00012575462,-1.5511579814578138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsSm2TmSnSO2_gen_6158_relaxed.cif,-2.2792346,CsSm2TmSnSO2_gen_6158,4.375,1.8666480653835098
MatterGen-base,formula_Cs2Sr(BeSe2)2_gen_11815_relaxed.cif,0.9993931,-8.948748532849393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Sr(BeSe2)2_gen_11815_relaxed.cif,-1.3469853,Cs2Sr(BeSe2)2_gen_11815,3.3333333333333335,2.0
MatterGen-base,formula_Dy5HoTm3_gen_4556_relaxed.cif,-0.00083245337,-0.2921220468268977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy5HoTm3_gen_4556_relaxed.cif,0.0225112,Dy5HoTm3_gen_4556,12.0,0.0
MatterGen-base,formula_DyTlPb2_gen_873_relaxed.cif,-0.0015471913,-6.852535316298777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyTlPb2_gen_873_relaxed.cif,-0.26890793,DyTlPb2_gen_873,12.0,0.0
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MatterGen-base,formula_Cs4(VS3)3_gen_5637_relaxed.cif,1.0001041,-0.2483032593247039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4(VS3)3_gen_5637_relaxed.cif,-1.350167,Cs4(VS3)3_gen_5637,2.75,1.5612494995995996
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MatterGen-base,formula_CsKAgHgF5_gen_8470_relaxed.cif,0.9996561,-0.31771768050344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKAgHgF5_gen_8470_relaxed.cif,-2.1662924,CsKAgHgF5_gen_8470,3.0555555555555554,1.6823337699696357
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MatterGen-base,formula_CuAgPdCl6_gen_9650_relaxed.cif,1.0020959,-0.014244077576358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAgPdCl6_gen_9650_relaxed.cif,-0.83999467,CuAgPdCl6_gen_9650,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_CsNa3HAu_gen_5511_relaxed.cif,1.0004505,-4.062461203914701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNa3HAu_gen_5511_relaxed.cif,-0.27891132,CsNa3HAu_gen_5511,2.0,1.4142135623730951
MatterGen-base,formula_CsKSiSe3_gen_3316_relaxed.cif,1.0001612,-8.869829206959318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKSiSe3_gen_3316_relaxed.cif,-1.2102523,CsKSiSe3_gen_3316,3.1666666666666665,2.1147629234082532
MatterGen-base,formula_Dy2ZnBi5_gen_9868_relaxed.cif,-0.0017603561,-0.2911716149504104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2ZnBi5_gen_9868_relaxed.cif,-0.38304895,Dy2ZnBi5_gen_9868,10.5,1.6583123951777
MatterGen-base,formula_CsRbPb4_gen_4499_relaxed.cif,0.0012017824,-0.0070346959329351,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbPb4_gen_4499_relaxed.cif,-0.21437244,CsRbPb4_gen_4499,5.916666666666667,2.564447092238186
MatterGen-base,formula_Cs5Au3_gen_10841_relaxed.cif,-0.0016146414,-5.4014685655026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5Au3_gen_10841_relaxed.cif,-0.33676606,Cs5Au3_gen_10841,4.25,2.165063509461097
MatterGen-base,formula_CsBaVICl6_gen_2329_relaxed.cif,0.66099334,-0.8779022188080009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBaVICl6_gen_2329_relaxed.cif,-2.0789752,CsBaVICl6_gen_2329,3.2,3.4871191548325386
MatterGen-base,formula_Dy2Al2(BIr)3_gen_11578_relaxed.cif,8.9779496e-05,-0.8758492628481513,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Al2(BIr)3_gen_11578_relaxed.cif,-0.7426946,Dy2Al2(BIr)3_gen_11578,6.0,3.03315017762062
MatterGen-base,formula_CsKTe2_gen_496_relaxed.cif,0.999051,-0.6953656885369447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKTe2_gen_496_relaxed.cif,-0.9538003,CsKTe2_gen_496,3.5,2.179449471770337
MatterGen-base,formula_CsNaTm2Cl8_gen_5453_relaxed.cif,1.001412,-1.2987884289234868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNaTm2Cl8_gen_5453_relaxed.cif,-2.5570633,CsNaTm2Cl8_gen_5453,2.8333333333333335,1.9930434571835667
MatterGen-base,formula_Dy4Tl2O_gen_2742_relaxed.cif,-0.0006338395,-9.333309966075801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4Tl2O_gen_2742_relaxed.cif,-1.1956898,Dy4Tl2O_gen_2742,2.7142857142857144,2.1852940772540506
MatterGen-base,formula_DyGa2_gen_11705_relaxed.cif,-0.00017681718,-0.0134682239771523,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyGa2_gen_11705_relaxed.cif,-0.621378,DyGa2_gen_11705,9.333333333333334,4.714045207910316
MatterGen-base,formula_Cu3Pb3Br10_gen_2573_relaxed.cif,1.000534,-0.0918177039931724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu3Pb3Br10_gen_2573_relaxed.cif,-0.72160137,Cu3Pb3Br10_gen_2573,2.4375,1.4986973510352248
MatterGen-base,formula_CsTl2InF6_gen_3022_relaxed.cif,1.0011114,-0.5652467150335961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTl2InF6_gen_3022_relaxed.cif,-2.5859327,CsTl2InF6_gen_3022,2.8,2.227105745132009
MatterGen-base,formula_Cs2Na3Tl2Hg3_gen_2510_relaxed.cif,-0.0017019734,-0.0056990282691247,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Na3Tl2Hg3_gen_2510_relaxed.cif,-0.22582646,Cs2Na3Tl2Hg3_gen_2510,6.2,2.6381811916545836
MatterGen-base,formula_Cs4Rb8Ti3Cl2O3_gen_1821_relaxed.cif,0.9990244,-0.0541110511551924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4Rb8Ti3Cl2O3_gen_1821_relaxed.cif,-1.3152996,Cs4Rb8Ti3Cl2O3_gen_1821,1.75,1.3369741957120937
MatterGen-base,formula_Cs2TiPbI6_gen_7272_relaxed.cif,-0.00060853735,-0.8065683499444334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TiPbI6_gen_7272_relaxed.cif,-1.1769986,Cs2TiPbI6_gen_7272,4.2,4.354308211415448
MatterGen-base,formula_Cs6AgOF2_gen_9689_relaxed.cif,0.0007430203,-0.1937718865234574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs6AgOF2_gen_9689_relaxed.cif,-1.6182765,Cs6AgOF2_gen_9689,3.4,1.3564659966250538
MatterGen-base,formula_CsTlCuBr4_gen_6015_relaxed.cif,0.9987527,-0.310744001691035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTlCuBr4_gen_6015_relaxed.cif,-1.2899724,CsTlCuBr4_gen_6015,3.0,2.7774602993176543
MatterGen-base,formula_DyCu2B2C_gen_10113_relaxed.cif,-0.00040939078,-2.852798724851668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyCu2B2C_gen_10113_relaxed.cif,-0.31069022,DyCu2B2C_gen_10113,2.6666666666666665,1.3743685418725535
MatterGen-base,formula_Cu4Pt5_gen_9771_relaxed.cif,-0.0021971725,-7.431645958602608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu4Pt5_gen_9771_relaxed.cif,-0.1598707,Cu4Pt5_gen_9771,12.0,0.0
MatterGen-base,formula_DyEr4Tl5_gen_1710_relaxed.cif,-0.000671424,-6.770426960661599e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyEr4Tl5_gen_1710_relaxed.cif,-0.31370682,DyEr4Tl5_gen_1710,8.0,0.0
MatterGen-base,formula_Dy2Tm5Cd_gen_397_relaxed.cif,-0.0012121536,-1.2403984559312542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Tm5Cd_gen_397_relaxed.cif,-0.020533666,Dy2Tm5Cd_gen_397,12.0,0.0
MatterGen-base,formula_CsNdSnS4_gen_11043_relaxed.cif,1.0003664,-1.5957943765899137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNdSnS4_gen_11043_relaxed.cif,-1.5540799,CsNdSnS4_gen_11043,3.0,2.449489742783178
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MatterGen-base,formula_Er2CoRu_gen_8259_relaxed.cif,-0.0009826049,-7.615456650699081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2CoRu_gen_8259_relaxed.cif,-0.31001276,Er2CoRu_gen_8259,8.0,0.0
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MatterGen-base,formula_Cs5Tm2Pb4S9_gen_7477_relaxed.cif,0.99933386,-0.0633810131098441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5Tm2Pb4S9_gen_7477_relaxed.cif,-1.4530616,Cs5Tm2Pb4S9_gen_7477,3.35,1.1079259903080168
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MatterGen-base,formula_Cs3(TeH)2_gen_1706_relaxed.cif,0.9967196,-0.6574615042298955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3(TeH)2_gen_1706_relaxed.cif,-0.89381015,Cs3(TeH)2_gen_1706,4.285714285714286,4.266624149448023
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MatterGen-base,formula_Cs5Na2I13_gen_11353_relaxed.cif,0.99898314,-0.1886449451440244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5Na2I13_gen_11353_relaxed.cif,-1.2216669,Cs5Na2I13_gen_11353,3.0,2.04939015319192
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MatterGen-base,formula_CsZnSbI6_gen_3293_relaxed.cif,0.99728084,-0.0596377270435506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsZnSbI6_gen_3293_relaxed.cif,-0.7623236,CsZnSbI6_gen_3293,3.3333333333333335,1.8856180831641267
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MatterGen-base,formula_DyAu3_gen_1807_relaxed.cif,-0.00024012104,-7.504919500437253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyAu3_gen_1807_relaxed.cif,-0.7057338,DyAu3_gen_1807,12.0,0.0
MatterGen-base,formula_Er2InPd4Au_gen_6174_relaxed.cif,-0.0005038902,-1.001614398552673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2InPd4Au_gen_6174_relaxed.cif,-0.835377,Er2InPd4Au_gen_6174,8.0,0.0
MatterGen-base,formula_Cs2WI6_gen_5070_relaxed.cif,1.0006512,-7.763528728618243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2WI6_gen_5070_relaxed.cif,-0.9789444,Cs2WI6_gen_5070,4.0,4.546060565661952
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MatterGen-base,formula_Cs5K(PbI6)2_gen_10733_relaxed.cif,0.9997946,-0.2156259717793284,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5K(PbI6)2_gen_10733_relaxed.cif,-1.3991526,Cs5K(PbI6)2_gen_10733,4.0,2.3874672772626644
MatterGen-base,formula_Dy2Al2In3_gen_5095_relaxed.cif,-8.427352e-05,-0.7764022751079396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Al2In3_gen_5095_relaxed.cif,-0.4063992,Dy2Al2In3_gen_5095,10.285714285714286,0.6998542122237652
MatterGen-base,formula_CuAg2_gen_1060_relaxed.cif,0.0004595667,-7.304882416698903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAg2_gen_1060_relaxed.cif,0.05218683,CuAg2_gen_1060,12.0,0.0
MatterGen-base,formula_Dy2HoIn_gen_2146_relaxed.cif,-0.00063438714,-7.448551575659935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2HoIn_gen_2146_relaxed.cif,-0.2434698,Dy2HoIn_gen_2146,9.0,1.7320508075688772
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MatterGen-base,formula_Cs3KAu2_gen_6469_relaxed.cif,-0.0021197125,-7.135144988882987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3KAu2_gen_6469_relaxed.cif,-0.26316136,Cs3KAu2_gen_6469,4.0,1.4142135623730951
MatterGen-base,formula_Cs3Er2BiTe6_gen_18_relaxed.cif,0.99967134,-8.180531000256776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Er2BiTe6_gen_18_relaxed.cif,-1.2783726,Cs3Er2BiTe6_gen_18,4.5,1.5
MatterGen-base,formula_Cs2Zr(IBr2)2_gen_3788_relaxed.cif,1.0000781,-0.0677025454728761,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Zr(IBr2)2_gen_3788_relaxed.cif,-1.8809434,Cs2Zr(IBr2)2_gen_3788,3.7777777777777777,4.491418429201719
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MatterGen-base,formula_CsKO_gen_2172_relaxed.cif,0.9992509,-0.4916414167945672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKO_gen_2172_relaxed.cif,-1.1466823,CsKO_gen_2172,2.6666666666666665,0.9428090415820634
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MatterGen-base,formula_Cs4Ce3ScS8_gen_2308_relaxed.cif,0.99780095,-2.9274140003808127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4Ce3ScS8_gen_2308_relaxed.cif,-2.0725138,Cs4Ce3ScS8_gen_2308,4.5,1.5
MatterGen-base,formula_Cs2NaHgTe2_gen_8322_relaxed.cif,0.9982629,-2.235779966202243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2NaHgTe2_gen_8322_relaxed.cif,-1.0045145,Cs2NaHgTe2_gen_8322,6.0,4.242640687119285
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MatterGen-base,formula_CsCdBr3_gen_10350_relaxed.cif,0.9981735,-0.0547027965027951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsCdBr3_gen_10350_relaxed.cif,-1.6031121,CsCdBr3_gen_10350,2.8,1.96468827043885
MatterGen-base,formula_CsZnI3_gen_9843_relaxed.cif,0.9982586,-0.6787014293167464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsZnI3_gen_9843_relaxed.cif,-1.158242,CsZnI3_gen_9843,2.8,1.9390719429665317
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MatterGen-base,formula_Cs3La(DyTe3)2_gen_2114_relaxed.cif,0.9984131,-7.247330029845152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3La(DyTe3)2_gen_2114_relaxed.cif,-1.570215,Cs3La(DyTe3)2_gen_2114,4.5,1.5
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MatterGen-base,formula_Cs2Rb4ErHgI8_gen_5907_relaxed.cif,0.9978031,-0.2882577792638863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Rb4ErHgI8_gen_5907_relaxed.cif,-1.605413,Cs2Rb4ErHgI8_gen_5907,4.125,2.4206145913796355
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MatterGen-base,formula_CsRbDyV3F12_gen_5013_relaxed.cif,1.0002303,-0.5819270013049689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbDyV3F12_gen_5013_relaxed.cif,-3.4365427,CsRbDyV3F12_gen_5013,3.1666666666666665,1.7716909687891083
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MatterGen-base,formula_CsNbPbWO8_gen_6098_relaxed.cif,0.99728453,-1.8025159409763167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNbPbWO8_gen_6098_relaxed.cif,-2.2179828,CsNbPbWO8_gen_6098,2.6666666666666665,1.4907119849998598
MatterGen-base,formula_CsSe7_gen_10603_relaxed.cif,0.999053,-0.0639979958111862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsSe7_gen_10603_relaxed.cif,-0.68867564,CsSe7_gen_10603,3.25,3.307189138830738
MatterGen-base,formula_CsVAs2_gen_7737_relaxed.cif,6.106496e-05,-2.207717493250801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsVAs2_gen_7737_relaxed.cif,-0.468897,CsVAs2_gen_7737,6.0,3.6742346141747673
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MatterGen-base,formula_Dy2ZnAg_gen_1100_relaxed.cif,-9.993836e-05,-2.54716025851348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2ZnAg_gen_1100_relaxed.cif,-0.32099977,Dy2ZnAg_gen_1100,8.0,0.0
MatterGen-base,formula_DyHoCoSi_gen_6866_relaxed.cif,-0.00041464344,-2.4540353693613097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHoCoSi_gen_6866_relaxed.cif,-0.5886772,DyHoCoSi_gen_6866,4.25,2.277608394786075
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MatterGen-base,formula_Cs5PrAu4_gen_739_relaxed.cif,-0.0012186579,-0.0144556992924439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5PrAu4_gen_739_relaxed.cif,-0.3965205,Cs5PrAu4_gen_739,2.7,1.7349351572897473
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MatterGen-base,formula_CsZnBr3_gen_6743_relaxed.cif,0.9977392,-0.2114785179915797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsZnBr3_gen_6743_relaxed.cif,-1.5060365,CsZnBr3_gen_6743,3.4,3.0066592756745814
MatterGen-base,formula_CsScTe2_gen_4618_relaxed.cif,1.0007839,-0.0256716220652723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsScTe2_gen_4618_relaxed.cif,-1.3753073,CsScTe2_gen_4618,4.5,1.5
MatterGen-base,formula_CsK3Hg8_gen_4080_relaxed.cif,-0.0014753677,-5.603348386377225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsK3Hg8_gen_4080_relaxed.cif,-0.27463925,CsK3Hg8_gen_4080,6.833333333333333,4.0380138131952386
MatterGen-base,formula_Dy8Ge2PS5_gen_2938_relaxed.cif,-0.0011867993,-6.108910366624446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy8Ge2PS5_gen_2938_relaxed.cif,-1.8998268,Dy8Ge2PS5_gen_2938,6.0,0.0
MatterGen-base,formula_Cs2Sr3MnI10_gen_866_relaxed.cif,1.0003523,-0.330575753465763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Sr3MnI10_gen_866_relaxed.cif,-1.6494429,Cs2Sr3MnI10_gen_866,2.75,1.6770509831248424
MatterGen-base,formula_Cs3BiAu2_gen_3799_relaxed.cif,0.61353076,-0.2212711579427939,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3BiAu2_gen_3799_relaxed.cif,-0.37367058,Cs3BiAu2_gen_3799,2.6666666666666665,1.5986105077709063
MatterGen-base,formula_DyHfSc2N4_gen_9041_relaxed.cif,-0.0019931123,-2.491787099701759e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHfSc2N4_gen_9041_relaxed.cif,-1.9731969,DyHfSc2N4_gen_9041,6.0,0.0
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MatterGen-base,formula_Cs3KPt_gen_4472_relaxed.cif,0.0016433969,1.148338777577884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3KPt_gen_4472_relaxed.cif,0.12055561,Cs3KPt_gen_4472,4.8,3.919183588453085
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MatterGen-base,formula_CsH3Pt_gen_10288_relaxed.cif,0.99667764,-0.9756571514524752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsH3Pt_gen_10288_relaxed.cif,-0.399108,CsH3Pt_gen_10288,2.4,1.8547236990991405
MatterGen-base,formula_Cs4MnCdInCoS8_gen_6397_relaxed.cif,0.99984956,-0.0687874962005184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4MnCdInCoS8_gen_6397_relaxed.cif,-1.1346992,Cs4MnCdInCoS8_gen_6397,3.25,1.920286436967152
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MatterGen-base,formula_CuI_gen_10415_relaxed.cif,1.0010918,-0.0160450693097346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuI_gen_10415_relaxed.cif,-0.23824099,CuI_gen_10415,4.833333333333333,2.034425935955617
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MatterGen-base,formula_DyTm2ZnRh4_gen_155_relaxed.cif,-0.001956638,-9.105119250205109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyTm2ZnRh4_gen_155_relaxed.cif,-0.85175264,DyTm2ZnRh4_gen_155,7.75,0.4330127018922193
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MatterGen-base,formula_CuSn(PbSe2)2_gen_9965_relaxed.cif,0.99886465,-0.0332969268428231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuSn(PbSe2)2_gen_9965_relaxed.cif,-0.38264054,CuSn(PbSe2)2_gen_9965,2.75,2.0463381929681126
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MatterGen-base,formula_Dy8CoBi5Te_gen_3055_relaxed.cif,-0.0017603822,-9.211458624482253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy8CoBi5Te_gen_3055_relaxed.cif,-0.809284,Dy8CoBi5Te_gen_3055,4.0,2.780887148615228
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MatterGen-base,formula_Dy(HoTl)3_gen_4435_relaxed.cif,-5.2273273e-05,-5.7107274383327385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy(HoTl)3_gen_4435_relaxed.cif,-0.30030838,Dy(HoTl)3_gen_4435,9.0,0.7559289460184544
MatterGen-base,formula_DyYAl_gen_2654_relaxed.cif,-0.0010751225,-0.0091780261140182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyYAl_gen_2654_relaxed.cif,-0.24356064,DyYAl_gen_2654,6.666666666666667,0.9428090415820634
MatterGen-base,formula_Cs3CaBr6_gen_3007_relaxed.cif,0.9982388,-6.477862171973795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3CaBr6_gen_3007_relaxed.cif,-2.1975858,Cs3CaBr6_gen_3007,3.0,2.449489742783178
MatterGen-base,formula_Cs2TmBiSe4_gen_602_relaxed.cif,0.9982319,-7.631683196742697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TmBiSe4_gen_602_relaxed.cif,-1.4465368,Cs2TmBiSe4_gen_602,4.5,1.5
MatterGen-base,formula_Dy2Al_gen_2062_relaxed.cif,-0.0008346215,-8.705039536413195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Al_gen_2062_relaxed.cif,-0.26822463,Dy2Al_gen_2062,3.5555555555555554,1.9499920860871383
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MatterGen-base,formula_Er2Si2Ru_gen_7543_relaxed.cif,-0.00037799776,-6.94845146852381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Si2Ru_gen_7543_relaxed.cif,-0.8598019,Er2Si2Ru_gen_7543,5.0,2.0976176963403033
MatterGen-base,formula_Cs3(GaSe2)2_gen_2191_relaxed.cif,0.998147,-7.050537518208014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3(GaSe2)2_gen_2191_relaxed.cif,-1.2644553,Cs3(GaSe2)2_gen_2191,3.5555555555555554,2.006163342807532
MatterGen-base,formula_Er2As_gen_8225_relaxed.cif,-0.0022792555,-2.6784688709274253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2As_gen_8225_relaxed.cif,-1.0389088,Er2As_gen_8225,5.333333333333333,1.8856180831641267
MatterGen-base,formula_DyAg3_gen_2767_relaxed.cif,-0.00048667938,-1.3559178125271991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyAg3_gen_2767_relaxed.cif,-0.22948523,DyAg3_gen_2767,6.666666666666667,1.3743685418725535
MatterGen-base,formula_Dy2BiBr2_gen_59_relaxed.cif,-0.0023250654,-6.62480109827398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2BiBr2_gen_59_relaxed.cif,-1.5995905,Dy2BiBr2_gen_59,4.8,1.469693845669907
MatterGen-base,formula_CsNa2TlBr5_gen_2400_relaxed.cif,0.9988438,-1.7439575731996748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNa2TlBr5_gen_2400_relaxed.cif,-1.6210996,CsNa2TlBr5_gen_2400,3.5555555555555554,1.2570787221094177
MatterGen-base,formula_Cs3InF6_gen_551_relaxed.cif,0.99936235,-1.0860068778808517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3InF6_gen_551_relaxed.cif,-2.972126,Cs3InF6_gen_551,3.0,2.449489742783178
MatterGen-base,formula_Cs4LaHo3Te8_gen_2670_relaxed.cif,0.99978995,-7.834812315070842e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4LaHo3Te8_gen_2670_relaxed.cif,-1.5559819,Cs4LaHo3Te8_gen_2670,4.5,1.5
MatterGen-base,formula_Cs4LaTb3S8_gen_5933_relaxed.cif,0.99848974,-8.58473581734618e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4LaTb3S8_gen_5933_relaxed.cif,-2.1356049,Cs4LaTb3S8_gen_5933,4.5,1.5
MatterGen-base,formula_Dy2ZnAg4Ge3_gen_8445_relaxed.cif,-0.0016589388,-0.3489171857784661,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2ZnAg4Ge3_gen_8445_relaxed.cif,-0.33999133,Dy2ZnAg4Ge3_gen_8445,6.8,1.4696938456699067
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MatterGen-base,formula_CsMn2Hg(AsO4)2_gen_6127_relaxed.cif,0.99855745,-0.1896732659339665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsMn2Hg(AsO4)2_gen_6127_relaxed.cif,-1.7676485,CsMn2Hg(AsO4)2_gen_6127,2.2857142857142856,1.665986255670086
MatterGen-base,formula_CuAgPt_gen_11362_relaxed.cif,-0.0014663786,-8.962542544530559e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAgPt_gen_11362_relaxed.cif,-0.015935957,CuAgPt_gen_11362,8.666666666666666,2.494438257849294
MatterGen-base,formula_CsTl3Hg_gen_8368_relaxed.cif,0.0012155175,-5.2337735555009326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTl3Hg_gen_8368_relaxed.cif,-0.13393289,CsTl3Hg_gen_8368,4.8,1.6
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MatterGen-base,formula_Dy5Sc3_gen_10018_relaxed.cif,-0.0010758638,-0.0321161533107039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy5Sc3_gen_10018_relaxed.cif,0.012818992,Dy5Sc3_gen_10018,11.75,0.6614378277661477
MatterGen-base,formula_CsPbF3_gen_1204_relaxed.cif,0.9994148,-0.165389314412224,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsPbF3_gen_1204_relaxed.cif,-2.8026562,CsPbF3_gen_1204,3.0,1.6733200530681511
MatterGen-base,formula_Cs5RbTeSe2_gen_10900_relaxed.cif,0.9972111,-1.079017443583763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5RbTeSe2_gen_10900_relaxed.cif,-1.0583575,Cs5RbTeSe2_gen_10900,3.3333333333333335,2.0548046676563256
MatterGen-base,formula_Cs2ZnAgBr5_gen_5360_relaxed.cif,0.9979154,-0.0399551654888632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2ZnAgBr5_gen_5360_relaxed.cif,-1.4452069,Cs2ZnAgBr5_gen_5360,3.111111111111111,2.282515398241571
MatterGen-base,formula_Dy7In(GaIr)6_gen_3500_relaxed.cif,-0.000633426,-1.1005283039498661e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy7In(GaIr)6_gen_3500_relaxed.cif,-0.8392701,Dy7In(GaIr)6_gen_3500,5.1,2.9137604568666933
MatterGen-base,formula_Cs9K4O_gen_6022_relaxed.cif,0.0024148524,-0.0421802197231466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs9K4O_gen_6022_relaxed.cif,-0.26807958,Cs9K4O_gen_6022,4.0,2.6726124191242437
MatterGen-base,formula_Dy4CuHg2Au_gen_81_relaxed.cif,-0.0012523159,-0.0054570814206787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4CuHg2Au_gen_81_relaxed.cif,-0.5109762,Dy4CuHg2Au_gen_81,8.0,0.0
MatterGen-base,formula_Cs2Tl3InSn4_gen_5447_relaxed.cif,0.0018381253,-0.1570052490979231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Tl3InSn4_gen_5447_relaxed.cif,-0.20952098,Cs2Tl3InSn4_gen_5447,6.8,4.621688003316537
MatterGen-base,formula_CuHgO2_gen_11760_relaxed.cif,-0.004069358,-0.6869416733189787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuHgO2_gen_11760_relaxed.cif,-0.76278806,CuHgO2_gen_11760,3.0,0.7071067811865476
MatterGen-base,formula_Cs3K3Rb2Na_gen_10386_relaxed.cif,0.0029154643,-0.0332111232308386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3K3Rb2Na_gen_10386_relaxed.cif,0.021955222,Cs3K3Rb2Na_gen_10386,2.888888888888889,2.0245407953653998
MatterGen-base,formula_Cs2SrVBr6_gen_11354_relaxed.cif,-0.0010486804,-0.4099195779408421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2SrVBr6_gen_11354_relaxed.cif,-1.9079014,Cs2SrVBr6_gen_11354,4.2,4.354308211415448
MatterGen-base,formula_CsTaSe4_gen_4886_relaxed.cif,0.9983845,-3.381091100408907,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTaSe4_gen_4886_relaxed.cif,-1.0340167,CsTaSe4_gen_4886,5.5,3.0413812651491097
MatterGen-base,formula_CuPbBr3_gen_10243_relaxed.cif,0.9997518,-0.1477604568747231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuPbBr3_gen_10243_relaxed.cif,-0.7143681,CuPbBr3_gen_10243,2.6,1.624807680927192
MatterGen-base,formula_Dy3Ho4TmS8_gen_7571_relaxed.cif,-0.0016985908,-1.8778844043163523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3Ho4TmS8_gen_7571_relaxed.cif,-2.240755,Dy3Ho4TmS8_gen_7571,6.0,0.0
MatterGen-base,formula_CuNiPt2_gen_4550_relaxed.cif,-0.0015879758,-7.642270617337024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuNiPt2_gen_4550_relaxed.cif,-0.15274034,CuNiPt2_gen_4550,12.0,0.0
MatterGen-base,formula_CsRbAu3_gen_1303_relaxed.cif,-0.0015398078,-0.0765790925395808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbAu3_gen_1303_relaxed.cif,-0.32150742,CsRbAu3_gen_1303,5.2,3.370459909270544
MatterGen-base,formula_CsHfBeTe3_gen_767_relaxed.cif,1.0001816,-0.6769307663781013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsHfBeTe3_gen_767_relaxed.cif,-0.95595264,CsHfBeTe3_gen_767,4.166666666666667,2.4776781245530843
MatterGen-base,formula_Cs2TlInSe4_gen_6305_relaxed.cif,0.99914396,-0.0434901480424412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TlInSe4_gen_6305_relaxed.cif,-1.0198778,Cs2TlInSe4_gen_6305,3.375,2.2878756522153907
MatterGen-base,formula_CuPb2F7_gen_7022_relaxed.cif,-0.0019854307,-1.7031461605554703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuPb2F7_gen_7022_relaxed.cif,-2.3875635,CuPb2F7_gen_7022,2.9,2.071231517720798
MatterGen-base,formula_Dy2Be_gen_11324_relaxed.cif,-0.0011005849,-0.4915338954381394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Be_gen_11324_relaxed.cif,0.021264046,Dy2Be_gen_11324,6.0,2.8284271247461903
MatterGen-base,formula_CsVAsBr6_gen_1476_relaxed.cif,0.99928284,-0.0450896832008834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsVAsBr6_gen_1476_relaxed.cif,-1.2495832,CsVAsBr6_gen_1476,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Dy3Se_gen_2708_relaxed.cif,-0.0014701486,-4.057634620678413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3Se_gen_2708_relaxed.cif,-1.0020692,Dy3Se_gen_2708,4.0,2.345207879911715
MatterGen-base,formula_CsTlF2_gen_831_relaxed.cif,0.999918,-1.0031314268729723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTlF2_gen_831_relaxed.cif,-2.425558,CsTlF2_gen_831,6.0,0.0
MatterGen-base,formula_CsAlHgCl6_gen_10270_relaxed.cif,1.0008029,-1.2590238661656752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAlHgCl6_gen_10270_relaxed.cif,-1.7523863,CsAlHgCl6_gen_10270,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_DyLuZnPd_gen_8235_relaxed.cif,-0.0005839355,-5.3496081396348223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyLuZnPd_gen_8235_relaxed.cif,-0.6416474,DyLuZnPd_gen_8235,8.0,0.0
MatterGen-base,formula_Cs3Tm2SbTe9_gen_7716_relaxed.cif,0.99805295,-0.1490025795285693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Tm2SbTe9_gen_7716_relaxed.cif,-1.1593567,Cs3Tm2SbTe9_gen_7716,4.333333333333333,1.4452988925785868
MatterGen-base,formula_Er2Ni4Ge3Ir_gen_3744_relaxed.cif,-9.183586e-05,-1.4136907279016037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Ni4Ge3Ir_gen_3744_relaxed.cif,-0.65931404,Er2Ni4Ge3Ir_gen_3744,6.0,3.03315017762062
MatterGen-base,formula_Dy4CSeS2_gen_686_relaxed.cif,-0.001496233,-8.435389454728866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4CSeS2_gen_686_relaxed.cif,-1.7764392,Dy4CSeS2_gen_686,4.75,1.299038105676658
MatterGen-base,formula_Er2Mg4Ag5_gen_3306_relaxed.cif,0.00078151375,-4.3937337596055024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Mg4Ag5_gen_3306_relaxed.cif,-0.24221043,Er2Mg4Ag5_gen_3306,5.818181818181818,1.6414063713879807
MatterGen-base,formula_Dy2ZrI_gen_11728_relaxed.cif,-0.00048120692,-0.0282217494292968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2ZrI_gen_11728_relaxed.cif,-0.37360078,Dy2ZrI_gen_11728,8.0,0.0
MatterGen-base,formula_CsRb3Na3S4_gen_2018_relaxed.cif,0.9983474,-0.0111127497506547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRb3Na3S4_gen_2018_relaxed.cif,-1.2853041,CsRb3Na3S4_gen_2018,5.090909090909091,3.1175323999058633
MatterGen-base,formula_Cs3RbTl2Cl9_gen_10466_relaxed.cif,0.99920464,-0.334695790547723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3RbTl2Cl9_gen_10466_relaxed.cif,-1.8372325,Cs3RbTl2Cl9_gen_10466,4.0,3.5777087639996634
MatterGen-base,formula_DyZnSe2_gen_10297_relaxed.cif,0.0010069422,-0.8451325587110424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyZnSe2_gen_10297_relaxed.cif,-1.1691943,DyZnSe2_gen_10297,6.0,0.0
MatterGen-base,formula_Er2ZnIn2_gen_5713_relaxed.cif,-0.0008893721,-0.0272461552383231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2ZnIn2_gen_5713_relaxed.cif,-0.4248716,Er2ZnIn2_gen_5713,5.7,2.6095976701399777
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MatterGen-base,formula_Dy2ErGe2Rh5_gen_5399_relaxed.cif,-0.00031273812,-0.6855688521511663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2ErGe2Rh5_gen_5399_relaxed.cif,-0.92401993,Dy2ErGe2Rh5_gen_5399,4.2,2.039607805437114
MatterGen-base,formula_DyHo2_gen_3435_relaxed.cif,-0.0008381903,-0.3454700345704792,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHo2_gen_3435_relaxed.cif,0.108256936,DyHo2_gen_3435,7.6,2.6783079235467557
MatterGen-base,formula_Dy2Si3Pt7_gen_10813_relaxed.cif,-0.00032939017,-0.0851570965962886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Si3Pt7_gen_10813_relaxed.cif,-1.0381541,Dy2Si3Pt7_gen_10813,5.75,4.418238713937187
MatterGen-base,formula_Cs5H3_gen_8308_relaxed.cif,0.9961997,-3.136550069688811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5H3_gen_8308_relaxed.cif,-0.13770968,Cs5H3_gen_8308,3.75,0.4330127018922193
MatterGen-base,formula_Cs3RbNa_gen_9434_relaxed.cif,0.00051176175,-0.0010010948473491,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3RbNa_gen_9434_relaxed.cif,-0.03489399,Cs3RbNa_gen_9434,4.8,3.919183588453085
MatterGen-base,formula_Cs3Na(SiTe4)2_gen_11639_relaxed.cif,0.99878764,-8.496684009315067e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Na(SiTe4)2_gen_11639_relaxed.cif,-0.84017587,Cs3Na(SiTe4)2_gen_11639,3.5714285714285716,3.1558174334820746
MatterGen-base,formula_DyAl(InAu2)2_gen_7413_relaxed.cif,0.00055017695,-0.5854537849304365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyAl(InAu2)2_gen_7413_relaxed.cif,-0.48167324,DyAl(InAu2)2_gen_7413,6.25,2.680951323690902
MatterGen-base,formula_DyHoNO_gen_8263_relaxed.cif,0.99945104,-4.435622344627614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHoNO_gen_8263_relaxed.cif,-2.605475,DyHoNO_gen_8263,6.0,0.0
MatterGen-base,formula_Er12Tl2PSe5_gen_6903_relaxed.cif,0.9981713,-0.007966008631535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er12Tl2PSe5_gen_6903_relaxed.cif,-1.2859848,Er12Tl2PSe5_gen_6903,4.15,1.878163997099295
MatterGen-base,formula_CsK2AuO2_gen_3992_relaxed.cif,0.998173,-0.5422718584254029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsK2AuO2_gen_3992_relaxed.cif,-1.2996364,CsK2AuO2_gen_3992,2.3333333333333335,1.247219128924647
MatterGen-base,formula_Er(SnSe3)2_gen_10039_relaxed.cif,0.9987683,-1.0777342339358301e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er(SnSe3)2_gen_10039_relaxed.cif,-0.71741545,Er(SnSe3)2_gen_10039,2.888888888888889,1.3698697784375504
MatterGen-base,formula_Dy3Ho5Mg_gen_7619_relaxed.cif,-0.0010446161,-0.4243876369565097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3Ho5Mg_gen_7619_relaxed.cif,0.014366239,Dy3Ho5Mg_gen_7619,12.0,0.0
MatterGen-base,formula_Cs3Ba2RhO6_gen_996_relaxed.cif,0.9978359,-1.389662412497757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Ba2RhO6_gen_996_relaxed.cif,-1.943995,Cs3Ba2RhO6_gen_996,3.0,2.1213203435596424
MatterGen-base,formula_Dy4GeP2S_gen_10722_relaxed.cif,-0.0013574734,-7.519145769570657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4GeP2S_gen_10722_relaxed.cif,-1.6420714,Dy4GeP2S_gen_10722,6.0,0.0
MatterGen-base,formula_DyOF_gen_6770_relaxed.cif,1.0007381,-0.1182803880807643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyOF_gen_6770_relaxed.cif,-4.2627645,DyOF_gen_6770,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Cs3SiH5_gen_5944_relaxed.cif,0.9977411,-0.1737689150827125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3SiH5_gen_5944_relaxed.cif,-0.2990209,Cs3SiH5_gen_5944,2.888888888888889,2.0245407953653998
MatterGen-base,formula_DyHo2SnS6_gen_6466_relaxed.cif,1.0007583,-0.061597224670207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHo2SnS6_gen_6466_relaxed.cif,-1.9659271,DyHo2SnS6_gen_6466,4.65,1.1521718621802912
MatterGen-base,formula_CsTl2HgCl6_gen_6737_relaxed.cif,1.0011294,-3.347103707982547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTl2HgCl6_gen_6737_relaxed.cif,-1.417527,CsTl2HgCl6_gen_6737,2.4,1.562049935181331
MatterGen-base,formula_CsAl(SeO4)2_gen_10702_relaxed.cif,1.0025175,-3.5306321714451466e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAl(SeO4)2_gen_10702_relaxed.cif,-1.8016512,CsAl(SeO4)2_gen_10702,2.3333333333333335,1.9720265943665387
MatterGen-base,formula_CsRbPdBr6_gen_5964_relaxed.cif,-0.0038535036,-0.2427896532832331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbPdBr6_gen_5964_relaxed.cif,-1.1534324,CsRbPdBr6_gen_5964,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_CsRbSrI5_gen_3638_relaxed.cif,1.0004249,-0.4282013649592003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbSrI5_gen_3638_relaxed.cif,-1.7448615,CsRbSrI5_gen_3638,2.9375,1.5599979967935855
MatterGen-base,formula_Dy2Ga3Au4_gen_169_relaxed.cif,-0.000403855,-0.5758713373533841,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Ga3Au4_gen_169_relaxed.cif,-0.65777296,Dy2Ga3Au4_gen_169,6.666666666666667,1.4907119849998598
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MatterGen-base,formula_Dy(SbRh2)2_gen_11531_relaxed.cif,-0.0015025102,-3.677329698784914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy(SbRh2)2_gen_11531_relaxed.cif,-0.63301015,Dy(SbRh2)2_gen_11531,5.571428571428571,1.1780301787479033
MatterGen-base,formula_Dy8Er2Cd_gen_9398_relaxed.cif,-0.00070245937,-0.1422456838364263,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy8Er2Cd_gen_9398_relaxed.cif,-0.016209856,Dy8Er2Cd_gen_9398,11.636363636363637,0.8813963377120598
MatterGen-base,formula_CsInGeTe3_gen_1962_relaxed.cif,0.9995954,-0.4315178136172273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsInGeTe3_gen_1962_relaxed.cif,-0.64586973,CsInGeTe3_gen_1962,4.166666666666667,3.0230595245361753
MatterGen-base,formula_Cs5K2Rb11Na2_gen_6920_relaxed.cif,0.00020948797,-0.0265004699010858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5K2Rb11Na2_gen_6920_relaxed.cif,0.005680576,Cs5K2Rb11Na2_gen_6920,4.7,2.2825424421026654
MatterGen-base,formula_DySi_gen_3097_relaxed.cif,-0.00068852305,-9.045173187030585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DySi_gen_3097_relaxed.cif,-0.7961863,DySi_gen_3097,3.5,2.5
MatterGen-base,formula_Dy6P3HS2_gen_11978_relaxed.cif,-0.0015031137,-12.487384410499187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy6P3HS2_gen_11978_relaxed.cif,-1.7332305,Dy6P3HS2_gen_11978,6.0,0.0
MatterGen-base,formula_Cs3SF_gen_4730_relaxed.cif,0.99886334,-0.049342051867824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3SF_gen_4730_relaxed.cif,-1.8778654,Cs3SF_gen_4730,3.9,2.5079872407968904
MatterGen-base,formula_CsTl5Cd4_gen_5300_relaxed.cif,-0.002483584,-0.1934217100462367,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTl5Cd4_gen_5300_relaxed.cif,-0.06312021,CsTl5Cd4_gen_5300,6.4,1.1135528725660042
MatterGen-base,formula_Dy(Ga2Ag)2_gen_7361_relaxed.cif,-0.00060931966,-6.568300854426173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy(Ga2Ag)2_gen_7361_relaxed.cif,-0.32305962,Dy(Ga2Ag)2_gen_7361,4.285714285714286,4.130523512800274
MatterGen-base,formula_Cs2O_gen_9298_relaxed.cif,-0.00091475993,-1.4502187092238774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2O_gen_9298_relaxed.cif,-1.04431,Cs2O_gen_9298,3.3333333333333335,1.247219128924647
MatterGen-base,formula_CsZrPdSe3_gen_9228_relaxed.cif,0.9980713,-6.420109416896799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsZrPdSe3_gen_9228_relaxed.cif,-1.3864365,CsZrPdSe3_gen_9228,4.833333333333333,2.1147629234082532
MatterGen-base,formula_Cu2I3_gen_6969_relaxed.cif,0.00399331,-0.623954806645314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2I3_gen_6969_relaxed.cif,-0.10198987,Cu2I3_gen_6969,4.0,0.8944271909999159
MatterGen-base,formula_Dy2MgPbC_gen_11980_relaxed.cif,-0.0006026961,-1.1512753293607921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2MgPbC_gen_11980_relaxed.cif,-0.46016294,Dy2MgPbC_gen_11980,4.0,4.0
MatterGen-base,formula_CsTe_gen_842_relaxed.cif,0.9986789,-7.824381736215691e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTe_gen_842_relaxed.cif,-0.8587936,CsTe_gen_842,4.0,3.0
MatterGen-base,formula_DyErRuRh_gen_1343_relaxed.cif,0.0002681464,-9.46213599035261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyErRuRh_gen_1343_relaxed.cif,-0.65869224,DyErRuRh_gen_1343,8.0,0.0
MatterGen-base,formula_Dy4(Bi3Rh)3_gen_3567_relaxed.cif,-0.0014493801,-0.0741561216998033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4(Bi3Rh)3_gen_3567_relaxed.cif,-0.53068775,Dy4(Bi3Rh)3_gen_3567,3.3125,2.4677608777999542
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MatterGen-base,formula_Er2TmGaN_gen_2656_relaxed.cif,-0.0013903715,-7.110259980716538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2TmGaN_gen_2656_relaxed.cif,-1.1004936,Er2TmGaN_gen_2656,4.8,3.919183588453085
MatterGen-base,formula_Dy2YZn_gen_11893_relaxed.cif,-0.0014239252,-7.207019677925225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2YZn_gen_11893_relaxed.cif,-0.16373314,Dy2YZn_gen_11893,4.0,2.345207879911715
MatterGen-base,formula_Dy2Mg3Pd2_gen_7653_relaxed.cif,-0.00041592866,-6.577004387530984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Mg3Pd2_gen_7653_relaxed.cif,-0.56805456,Dy2Mg3Pd2_gen_7653,5.142857142857143,2.4743582965269675
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MatterGen-base,formula_CsKNiCl6_gen_9371_relaxed.cif,1.0021232,-0.2864509847882793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKNiCl6_gen_9371_relaxed.cif,-1.4723623,CsKNiCl6_gen_9371,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_CsAuSCl_gen_8291_relaxed.cif,1.0002242,-0.0476074705627188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAuSCl_gen_8291_relaxed.cif,-1.1467483,CsAuSCl_gen_8291,2.75,1.920286436967152
MatterGen-base,formula_Cs2SnBr6_gen_5492_relaxed.cif,0.99904346,-8.720088130178126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2SnBr6_gen_5492_relaxed.cif,-1.412572,Cs2SnBr6_gen_5492,4.0,4.546060565661952
MatterGen-base,formula_Dy3MgCo2_gen_9708_relaxed.cif,-6.253645e-05,-6.654571851331986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3MgCo2_gen_9708_relaxed.cif,-0.23208034,Dy3MgCo2_gen_9708,4.0,1.0
MatterGen-base,formula_Dy2Zn5Ga3_gen_8127_relaxed.cif,-0.0018368885,-0.0119051132558037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Zn5Ga3_gen_8127_relaxed.cif,-0.41128203,Dy2Zn5Ga3_gen_8127,6.8,4.621688003316537
MatterGen-base,formula_Dy2HoErSe6_gen_5232_relaxed.cif,1.0001814,-0.0399882582289053,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2HoErSe6_gen_5232_relaxed.cif,-2.1598647,Dy2HoErSe6_gen_5232,4.8,0.9797958971132713
MatterGen-base,formula_Cs5K2HgO_gen_5681_relaxed.cif,-0.0020098947,-0.1258993019240793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5K2HgO_gen_5681_relaxed.cif,-0.39915252,Cs5K2HgO_gen_5681,1.7777777777777777,1.4740554623801778
MatterGen-base,formula_CsTlSn_gen_461_relaxed.cif,0.00063263625,-0.5905384628033462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTlSn_gen_461_relaxed.cif,-0.23061381,CsTlSn_gen_461,5.666666666666667,1.247219128924647
MatterGen-base,formula_Dy6Sn2Hg_gen_1101_relaxed.cif,-0.0010840744,-7.520170724541907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy6Sn2Hg_gen_1101_relaxed.cif,-0.5524993,Dy6Sn2Hg_gen_1101,6.333333333333333,1.8856180831641267
MatterGen-base,formula_CsCd2(HgBi)2_gen_9590_relaxed.cif,-0.0026033148,-2.166440306730232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsCd2(HgBi)2_gen_9590_relaxed.cif,-0.19006225,CsCd2(HgBi)2_gen_9590,4.428571428571429,0.9035079029052514
MatterGen-base,formula_DyCuGe_gen_3720_relaxed.cif,-0.0010770634,-7.306958302721636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyCuGe_gen_3720_relaxed.cif,-0.64827085,DyCuGe_gen_3720,5.666666666666667,2.357022603955158
MatterGen-base,formula_Cs3CdCuPdF9_gen_11294_relaxed.cif,0.0012269877,-2.058427064242008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3CdCuPdF9_gen_11294_relaxed.cif,-2.4256005,Cs3CdCuPdF9_gen_11294,4.8,3.9191835884530852
MatterGen-base,formula_CsNa2MnSe4_gen_6711_relaxed.cif,1.0005498,-0.8254872843044436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNa2MnSe4_gen_6711_relaxed.cif,-0.97117114,CsNa2MnSe4_gen_6711,3.0,2.345207879911715
MatterGen-base,formula_CsHgAs_gen_181_relaxed.cif,-0.0019606575,-0.5571431255213326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsHgAs_gen_181_relaxed.cif,-0.3330251,CsHgAs_gen_181,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_CuAuO2_gen_4600_relaxed.cif,0.0012930036,-3.73487934612507e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAuO2_gen_4600_relaxed.cif,-0.72828317,CuAuO2_gen_4600,3.0,0.7071067811865476
MatterGen-base,formula_CuIrPdRh_gen_9643_relaxed.cif,-0.000110417604,-0.0502344196056493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuIrPdRh_gen_9643_relaxed.cif,-0.01620683,CuIrPdRh_gen_9643,12.0,0.0
MatterGen-base,formula_Er2IrPb_gen_7389_relaxed.cif,0.00053394586,-0.1238387586780454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2IrPb_gen_7389_relaxed.cif,-0.69659054,Er2IrPb_gen_7389,5.166666666666667,2.3392781412696997
MatterGen-base,formula_CsZnSn_gen_3921_relaxed.cif,0.998405,-8.320719653985729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsZnSn_gen_3921_relaxed.cif,-0.17025204,CsZnSn_gen_3921,6.0,4.242640687119285
MatterGen-base,formula_Dy2Er11Sc5_gen_11635_relaxed.cif,-0.0012559518,-0.213179593140742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Er11Sc5_gen_11635_relaxed.cif,0.0051763803,Dy2Er11Sc5_gen_11635,11.944444444444445,0.2290614236454256
MatterGen-base,formula_Cs2TlHgPd_gen_7192_relaxed.cif,-0.0015301853,-0.0212724793780439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TlHgPd_gen_7192_relaxed.cif,-0.096403755,Cs2TlHgPd_gen_7192,1.8,0.4
MatterGen-base,formula_Cs4I11_gen_10355_relaxed.cif,0.9965285,-0.0150069482035239,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4I11_gen_10355_relaxed.cif,-0.9736259,Cs4I11_gen_10355,3.2,2.925747767665559
MatterGen-base,formula_DyScGaSi_gen_5194_relaxed.cif,-0.0007626936,-0.0906060905276124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyScGaSi_gen_5194_relaxed.cif,-0.71937585,DyScGaSi_gen_5194,4.5,2.5
MatterGen-base,formula_Dy3Al_gen_9464_relaxed.cif,-0.0009250045,5.1221316522627455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3Al_gen_9464_relaxed.cif,-0.16741242,Dy3Al_gen_9464,12.0,0.0
MatterGen-base,formula_Er2AlPd_gen_3952_relaxed.cif,0.00023185462,-1.6364173482628752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2AlPd_gen_3952_relaxed.cif,-0.6915828,Er2AlPd_gen_3952,8.5,0.5
MatterGen-base,formula_CsEr(InCl3)2_gen_7129_relaxed.cif,1.0005981,-0.5488279038555839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsEr(InCl3)2_gen_7129_relaxed.cif,-2.0899293,CsEr(InCl3)2_gen_7129,3.0,2.449489742783178
MatterGen-base,formula_Dy3Mg12Pb_gen_2947_relaxed.cif,-0.00044432282,-8.97797250446738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3Mg12Pb_gen_2947_relaxed.cif,-0.09436566,Dy3Mg12Pb_gen_2947,11.625,0.4841229182759271
MatterGen-base,formula_Dy5Y2Cu3_gen_2911_relaxed.cif,0.00049521774,-0.046286205212355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy5Y2Cu3_gen_2911_relaxed.cif,-0.13049206,Dy5Y2Cu3_gen_2911,3.7,1.8466185312619388
MatterGen-base,formula_Dy6Bi2Rh_gen_5882_relaxed.cif,-0.0011035278,-4.3909725416989465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy6Bi2Rh_gen_5882_relaxed.cif,-0.65421027,Dy6Bi2Rh_gen_5882,6.333333333333333,3.197221015541813
MatterGen-base,formula_Cs6Rb2O_gen_4510_relaxed.cif,0.0012794882,-0.0223216387367777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs6Rb2O_gen_4510_relaxed.cif,-0.39456356,Cs6Rb2O_gen_4510,4.0,4.546060565661952
MatterGen-base,formula_CuAgOF2_gen_6225_relaxed.cif,-0.0031589791,-0.8797955476525021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAgOF2_gen_6225_relaxed.cif,-1.2832952,CuAgOF2_gen_6225,3.8,1.5362291495737217
MatterGen-base,formula_Cs2RbPbF6_gen_2387_relaxed.cif,0.01565857,-0.2587222042915181,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2RbPbF6_gen_2387_relaxed.cif,-2.8299096,Cs2RbPbF6_gen_2387,2.9,1.8138357147217055
MatterGen-base,formula_Cs4Na3AgBr10_gen_6112_relaxed.cif,0.9992275,-0.0469544336146373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4Na3AgBr10_gen_6112_relaxed.cif,-1.6766676,Cs4Na3AgBr10_gen_6112,3.7222222222222223,2.3047187236323934
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MatterGen-base,formula_Dy3Si3B3Ru11_gen_4217_relaxed.cif,-0.0002843663,-2.525774411089926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3Si3B3Ru11_gen_4217_relaxed.cif,-0.5128846,Dy3Si3B3Ru11_gen_4217,3.1,2.046948949045872
MatterGen-base,formula_DyHo3Zn2_gen_9052_relaxed.cif,-0.0012934282,-7.617243162249951e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHo3Zn2_gen_9052_relaxed.cif,-0.22602326,DyHo3Zn2_gen_9052,7.333333333333333,2.748737083745107
MatterGen-base,formula_CsGaI2_gen_5113_relaxed.cif,0.9986224,-1.14151253773584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsGaI2_gen_5113_relaxed.cif,-1.2126261,CsGaI2_gen_5113,4.5,1.5
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MatterGen-base,formula_CsKAsSe2_gen_3942_relaxed.cif,0.9987345,-9.472320910849732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKAsSe2_gen_3942_relaxed.cif,-1.0254458,CsKAsSe2_gen_3942,3.8,2.785677655436824
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MatterGen-base,formula_DyCl4_gen_1989_relaxed.cif,1.0013188,-0.3098953860354749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyCl4_gen_1989_relaxed.cif,-2.4031909,DyCl4_gen_1989,2.8,1.6
MatterGen-base,formula_Dy6Si4N_gen_1546_relaxed.cif,-0.00084202737,-0.0733480955985786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy6Si4N_gen_1546_relaxed.cif,-0.9528483,Dy6Si4N_gen_1546,3.3636363636363638,2.0570379089063198
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MatterGen-base,formula_DyHo3Er3Se8_gen_8823_relaxed.cif,-0.0025921538,-1.199758605710449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHo3Er3Se8_gen_8823_relaxed.cif,-2.049901,DyHo3Er3Se8_gen_8823,5.6,0.48989794855663554
MatterGen-base,formula_CuSiF6_gen_2603_relaxed.cif,-0.0003336072,-2.227197217596523,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuSiF6_gen_2603_relaxed.cif,-2.8982081,CuSiF6_gen_2603,2.25,2.165063509461097
MatterGen-base,formula_Cs2Na3Hg7_gen_9192_relaxed.cif,-0.0015308782,-5.5879562567325794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Na3Hg7_gen_9192_relaxed.cif,-0.26590228,Cs2Na3Hg7_gen_9192,7.416666666666667,2.3258809561588105
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MatterGen-base,formula_Cs3In3(BiI6)2_gen_10801_relaxed.cif,0.99902105,-0.8266322621851042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3In3(BiI6)2_gen_10801_relaxed.cif,-0.87957656,Cs3In3(BiI6)2_gen_10801,2.35,1.3518505834595773
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MatterGen-base,formula_CsAgBr3_gen_7000_relaxed.cif,0.99862206,-0.025777702428078,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAgBr3_gen_7000_relaxed.cif,-1.0520449,CsAgBr3_gen_7000,4.0,4.147288270665544
MatterGen-base,formula_Cs3MnIn2Br9_gen_11598_relaxed.cif,0.0014973618,-0.021572491745807,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3MnIn2Br9_gen_11598_relaxed.cif,-1.4187067,Cs3MnIn2Br9_gen_11598,4.0,3.8987177379235853
MatterGen-base,formula_CsHg2F6_gen_1003_relaxed.cif,1.0012858,-0.0930087810291882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsHg2F6_gen_1003_relaxed.cif,-1.9332765,CsHg2F6_gen_1003,2.611111111111111,1.9188795599078383
MatterGen-base,formula_DySnBi2_gen_787_relaxed.cif,-0.00048464537,-1.5015658285360616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DySnBi2_gen_787_relaxed.cif,-0.41352764,DySnBi2_gen_787,12.0,0.0
MatterGen-base,formula_Cs2Pd(ICl)3_gen_5031_relaxed.cif,1.0002732,-0.3685374840297444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Pd(ICl)3_gen_5031_relaxed.cif,-1.3726717,Cs2Pd(ICl)3_gen_5031,3.2222222222222223,3.675074535231384
MatterGen-base,formula_CsRe2Hg3O8_gen_10626_relaxed.cif,0.9977691,-0.8780506311376477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRe2Hg3O8_gen_10626_relaxed.cif,-1.7610352,CsRe2Hg3O8_gen_10626,1.9285714285714286,1.3343958351621001
MatterGen-base,formula_Dy2InIr2_gen_10410_relaxed.cif,-0.0004194677,-0.193629400400466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2InIr2_gen_10410_relaxed.cif,-0.7769532,Dy2InIr2_gen_10410,4.0,0.0
MatterGen-base,formula_DyZn4Pd_gen_4043_relaxed.cif,0.0001671575,-1.0792969415720075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyZn4Pd_gen_4043_relaxed.cif,-0.45211878,DyZn4Pd_gen_4043,4.5,1.3228756555322954
MatterGen-base,formula_CsBa2(Fe2As)3_gen_6726_relaxed.cif,-0.00078210235,-0.0404660956361901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBa2(Fe2As)3_gen_6726_relaxed.cif,-0.2916441,CsBa2(Fe2As)3_gen_6726,5.583333333333333,2.3614378858841256
MatterGen-base,formula_Cs2Nd(HgS2)2_gen_7506_relaxed.cif,0.998255,-2.0111506604100176,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Nd(HgS2)2_gen_7506_relaxed.cif,-1.3459177,Cs2Nd(HgS2)2_gen_7506,3.5555555555555554,1.892154040658489
MatterGen-base,formula_CsHgAuCl2_gen_2303_relaxed.cif,-0.0008245222,-4.739814156806023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsHgAuCl2_gen_2303_relaxed.cif,-1.0851943,CsHgAuCl2_gen_2303,3.2,1.6
MatterGen-base,formula_CsICl4_gen_3046_relaxed.cif,0.999696,-1.1214942430013684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsICl4_gen_3046_relaxed.cif,-1.2862688,CsICl4_gen_3046,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_CsRbNbF6_gen_6402_relaxed.cif,1.0006878,-0.1810628470470696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbNbF6_gen_6402_relaxed.cif,-3.3358796,CsRbNbF6_gen_6402,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_DyHoZnRu_gen_3654_relaxed.cif,5.057454e-05,-7.396131548098206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHoZnRu_gen_3654_relaxed.cif,-0.37885964,DyHoZnRu_gen_3654,8.0,0.0
MatterGen-base,formula_CsKAu_gen_3044_relaxed.cif,-0.0009379238,-6.249420674312356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKAu_gen_3044_relaxed.cif,-0.34737736,CsKAu_gen_3044,5.333333333333333,1.8856180831641267
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MatterGen-base,formula_Cs2S7_gen_8941_relaxed.cif,1.0002753,-0.0484047875727346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2S7_gen_8941_relaxed.cif,-0.8462354,Cs2S7_gen_8941,2.5,1.6414763002993509
MatterGen-base,formula_Dy3InO_gen_1079_relaxed.cif,-0.00035743415,-1.237734256793403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3InO_gen_1079_relaxed.cif,-1.541637,Dy3InO_gen_1079,4.8,3.919183588453085
MatterGen-base,formula_Cs2Na2Au_gen_1313_relaxed.cif,-0.0029483326,-1.3616654819065688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Na2Au_gen_1313_relaxed.cif,-0.25678658,Cs2Na2Au_gen_1313,3.0,1.0954451150103321
MatterGen-base,formula_CsNiHgF6_gen_11899_relaxed.cif,0.9988736,-1.885012894245827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNiHgF6_gen_11899_relaxed.cif,-2.1436682,CsNiHgF6_gen_11899,3.2222222222222223,2.8196838978776713
MatterGen-base,formula_Cs4Tb3TmS8_gen_6954_relaxed.cif,0.99910593,-9.781978643904537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4Tb3TmS8_gen_6954_relaxed.cif,-2.1454072,Cs4Tb3TmS8_gen_6954,4.5,1.5
MatterGen-base,formula_Dy4Ho2Tl3_gen_7106_relaxed.cif,0.0008613393,-4.156415094459514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4Ho2Tl3_gen_7106_relaxed.cif,-0.285889,Dy4Ho2Tl3_gen_7106,8.0,2.943920288775949
MatterGen-base,formula_Dy2Hg9_gen_444_relaxed.cif,-0.001877673,-0.0063831121979331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Hg9_gen_444_relaxed.cif,-0.23870374,Dy2Hg9_gen_444,8.363636363636363,1.4316377952748747
MatterGen-base,formula_Dy6SnPd2_gen_4082_relaxed.cif,-0.00016080216,-5.896025773923669e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy6SnPd2_gen_4082_relaxed.cif,-0.64329326,Dy6SnPd2_gen_4082,4.0,3.1091263510296048
MatterGen-base,formula_DySc2NbN4_gen_11307_relaxed.cif,-0.00089113414,-1.3603317872914626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DySc2NbN4_gen_11307_relaxed.cif,-1.8034835,DySc2NbN4_gen_11307,6.0,0.0
MatterGen-base,formula_CsAgCl3_gen_10952_relaxed.cif,0.0013526864,-1.1126182627710517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAgCl3_gen_10952_relaxed.cif,-1.4850917,CsAgCl3_gen_10952,4.0,4.147288270665544
MatterGen-base,formula_Er2GeP_gen_8313_relaxed.cif,-0.0017623976,-8.960161834513637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2GeP_gen_8313_relaxed.cif,-1.2522076,Er2GeP_gen_8313,6.0,0.0
MatterGen-base,formula_CsBaTl_gen_2751_relaxed.cif,-0.001109574,-5.38575243257765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBaTl_gen_2751_relaxed.cif,-0.1560976,CsBaTl_gen_2751,5.666666666666667,2.748737083745107
MatterGen-base,formula_Cs2Na3_gen_6771_relaxed.cif,0.008694351,-0.167713283712274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Na3_gen_6771_relaxed.cif,0.022788674,Cs2Na3_gen_6771,5.4,3.006659275674582
MatterGen-base,formula_Cs6RbNa5Au4_gen_7554_relaxed.cif,-0.0016949624,-0.2575168250356662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs6RbNa5Au4_gen_7554_relaxed.cif,-0.30410165,Cs6RbNa5Au4_gen_7554,2.8125,0.9499177595981665
MatterGen-base,formula_DyHoCu4_gen_7029_relaxed.cif,-6.179884e-05,-1.3889769129395328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHoCu4_gen_7029_relaxed.cif,-0.27250367,DyHoCu4_gen_7029,9.333333333333334,4.714045207910316
MatterGen-base,formula_Er11In5Ir4_gen_1360_relaxed.cif,0.00049873814,-2.9083963156723008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er11In5Ir4_gen_1360_relaxed.cif,-0.67326176,Er11In5Ir4_gen_1360,4.2,1.6309506430300091
MatterGen-base,formula_CsTb(MgI4)2_gen_6691_relaxed.cif,0.99711835,-0.1501373905860296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTb(MgI4)2_gen_6691_relaxed.cif,-1.2096353,CsTb(MgI4)2_gen_6691,2.5,1.3844373104863459
MatterGen-base,formula_Cs3Na3CdO3_gen_6645_relaxed.cif,0.99965847,-0.1401929781298742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Na3CdO3_gen_6645_relaxed.cif,-1.16649,Cs3Na3CdO3_gen_6645,2.8,0.8717797887081347
MatterGen-base,formula_CsHgPt_gen_4690_relaxed.cif,-0.000656195,-0.408706450521944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsHgPt_gen_4690_relaxed.cif,-0.15639451,CsHgPt_gen_4690,6.0,4.242640687119285
MatterGen-base,formula_Cs3Mn2PbF9_gen_1840_relaxed.cif,1.0011282,-1.4075811765161665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Mn2PbF9_gen_1840_relaxed.cif,-2.9796183,Cs3Mn2PbF9_gen_1840,4.4,4.223742416388575
MatterGen-base,formula_Cs7KRb2O2_gen_5997_relaxed.cif,-0.0021087974,-0.0982783607965866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs7KRb2O2_gen_5997_relaxed.cif,-0.34152505,Cs7KRb2O2_gen_5997,3.25,2.832107577994405
MatterGen-base,formula_Cs3RbTl3Br8_gen_11065_relaxed.cif,0.9981226,-0.3336639297035741,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3RbTl3Br8_gen_11065_relaxed.cif,-1.7401552,Cs3RbTl3Br8_gen_11065,5.2,0.9797958971132714
MatterGen-base,formula_CsPbBr3_gen_1240_relaxed.cif,0.9984093,-0.7927890724276357,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsPbBr3_gen_1240_relaxed.cif,-1.3708293,CsPbBr3_gen_1240,3.5,2.4596747752497685
MatterGen-base,formula_Cs2VSnO4_gen_880_relaxed.cif,1.0001602,-0.3416304992290222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2VSnO4_gen_880_relaxed.cif,-2.1375775,Cs2VSnO4_gen_880,2.5,1.5811388300841898
MatterGen-base,formula_CsV(AuS3)2_gen_11766_relaxed.cif,1.0005493,-0.1429041717905844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsV(AuS3)2_gen_11766_relaxed.cif,-0.87105477,CsV(AuS3)2_gen_11766,2.5,1.5
MatterGen-base,formula_DyY2Ho_gen_5059_relaxed.cif,-0.0009203516,-0.4801273362239795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyY2Ho_gen_5059_relaxed.cif,0.017594963,DyY2Ho_gen_5059,12.0,0.0
MatterGen-base,formula_Cs3Ce2ScO6_gen_7147_relaxed.cif,1.0004956,-1.5249477136734054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Ce2ScO6_gen_7147_relaxed.cif,-3.0050023,Cs3Ce2ScO6_gen_7147,4.5,1.5
MatterGen-base,formula_Dy7Er3Sc2_gen_9050_relaxed.cif,-0.0011774227,-0.4663463107582188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy7Er3Sc2_gen_9050_relaxed.cif,0.011583671,Dy7Er3Sc2_gen_9050,12.0,0.0
MatterGen-base,formula_Cs2RbTlCl4_gen_925_relaxed.cif,1.0003893,-0.4616502948238207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2RbTlCl4_gen_925_relaxed.cif,-2.1169682,Cs2RbTlCl4_gen_925,6.0,0.0
MatterGen-base,formula_CsBi2F7_gen_2937_relaxed.cif,0.99963117,-1.1234991222755845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBi2F7_gen_2937_relaxed.cif,-2.882607,CsBi2F7_gen_2937,3.6,2.4576411454889016
MatterGen-base,formula_CsNdPbO3_gen_762_relaxed.cif,1.0005374,-0.3682232881063106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNdPbO3_gen_762_relaxed.cif,-2.4308953,CsNdPbO3_gen_762,3.4166666666666665,1.7539637649874324
MatterGen-base,formula_Cs9HgAu_gen_11485_relaxed.cif,-0.0029079989,-0.1209760041619641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs9HgAu_gen_11485_relaxed.cif,-0.102602415,Cs9HgAu_gen_11485,3.6363636363636362,2.6721706284907394
MatterGen-base,formula_Cs5NaF6_gen_3823_relaxed.cif,1.0006459,-1.995949140463882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5NaF6_gen_3823_relaxed.cif,-2.8996859,Cs5NaF6_gen_3823,3.8333333333333335,2.1147629234082532
MatterGen-base,formula_Er(Mn3Si)3_gen_909_relaxed.cif,-0.0019942075,-1.6153523656430977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er(Mn3Si)3_gen_909_relaxed.cif,-0.34861213,Er(Mn3Si)3_gen_909,6.769230769230769,3.7448189060424872
MatterGen-base,formula_DyLuZnCd_gen_3754_relaxed.cif,-0.0010664463,-6.650000323786054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyLuZnCd_gen_3754_relaxed.cif,-0.31885213,DyLuZnCd_gen_3754,8.0,0.0
MatterGen-base,formula_Cs4K2BiSb_gen_2004_relaxed.cif,0.9964607,-0.0843690461149165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4K2BiSb_gen_2004_relaxed.cif,-0.41510338,Cs4K2BiSb_gen_2004,4.25,1.1989578808281798
MatterGen-base,formula_Cu3Ni5_gen_8519_relaxed.cif,2.1256506e-05,-7.67282730548165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu3Ni5_gen_8519_relaxed.cif,0.012687862,Cu3Ni5_gen_8519,12.0,0.0
MatterGen-base,formula_DyScAs_gen_6996_relaxed.cif,-0.0012548752,-8.03148470905877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyScAs_gen_6996_relaxed.cif,-1.0450947,DyScAs_gen_6996,6.0,1.632993161855452
MatterGen-base,formula_Cu2SeI_gen_7420_relaxed.cif,0.99874485,-0.0819610417721737,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2SeI_gen_7420_relaxed.cif,-0.32200965,Cu2SeI_gen_7420,3.0,1.0
MatterGen-base,formula_Cs2RbI_gen_1352_relaxed.cif,-0.0030117407,-1.358012608052834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2RbI_gen_1352_relaxed.cif,-0.94291794,Cs2RbI_gen_1352,6.0,1.224744871391589
MatterGen-base,formula_CuNi_gen_11647_relaxed.cif,-0.00022834912,-1.495374258944307e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuNi_gen_11647_relaxed.cif,0.020981267,CuNi_gen_11647,12.0,0.0
MatterGen-base,formula_DyAsRh_gen_1173_relaxed.cif,-0.0010979101,-8.083300602071942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyAsRh_gen_1173_relaxed.cif,-1.1490568,DyAsRh_gen_1173,6.666666666666667,2.0548046676563256
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MatterGen-base,formula_CuBr2_gen_11740_relaxed.cif,-0.0020863488,-7.018711343524685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuBr2_gen_11740_relaxed.cif,-0.4744112,CuBr2_gen_11740,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_Dy3Tm_gen_542_relaxed.cif,-0.0009691268,-0.5281893293921678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy3Tm_gen_542_relaxed.cif,0.016513512,Dy3Tm_gen_542,12.0,0.0
MatterGen-base,formula_DyY(GaPt)2_gen_187_relaxed.cif,-0.001471173,-1.4268927773375055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyY(GaPt)2_gen_187_relaxed.cif,-1.0860535,DyY(GaPt)2_gen_187,6.0,4.242640687119285
MatterGen-base,formula_CuAsS3Br_gen_8429_relaxed.cif,0.998703,-0.3643174212561614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAsS3Br_gen_8429_relaxed.cif,-0.47112846,CuAsS3Br_gen_8429,2.4166666666666665,1.1149240133549712
MatterGen-base,formula_CuAu2_gen_8963_relaxed.cif,-0.00029312447,-8.926475327868808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAu2_gen_8963_relaxed.cif,0.016065985,CuAu2_gen_8963,11.333333333333334,0.9428090415820632
MatterGen-base,formula_Cs4SeS_gen_7364_relaxed.cif,0.9995054,-8.974801590859954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4SeS_gen_7364_relaxed.cif,-1.0178349,Cs4SeS_gen_7364,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Er2Tm(TlTe2)3_gen_9823_relaxed.cif,1.0011077,-0.3487013078863197,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Tm(TlTe2)3_gen_9823_relaxed.cif,-1.0987912,Er2Tm(TlTe2)3_gen_9823,4.5,1.5
MatterGen-base,formula_DyHo3(TmSe2)4_gen_1010_relaxed.cif,-0.0016573891,-0.3098015591718586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHo3(TmSe2)4_gen_1010_relaxed.cif,-1.8767686,DyHo3(TmSe2)4_gen_1010,6.0,0.0
MatterGen-base,formula_Cs2Na2Hg_gen_11330_relaxed.cif,-0.0006140359,-0.3917013277579964,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Na2Hg_gen_11330_relaxed.cif,-0.061342143,Cs2Na2Hg_gen_11330,6.8,2.3151673805580453
MatterGen-base,formula_CsTiCrI6_gen_10996_relaxed.cif,0.00031204522,-6.808027901345987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTiCrI6_gen_10996_relaxed.cif,-1.1000822,CsTiCrI6_gen_10996,3.5555555555555554,2.2662308949301266
MatterGen-base,formula_Cs3Pr3MnS8_gen_4665_relaxed.cif,0.0036276616,-2.7919499384638545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Pr3MnS8_gen_4665_relaxed.cif,-1.8029656,Cs3Pr3MnS8_gen_4665,3.6,2.3323807579381204
MatterGen-base,formula_Cs2TlPdI6_gen_7624_relaxed.cif,0.9995434,-0.0361159033874689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TlPdI6_gen_7624_relaxed.cif,-0.944705,Cs2TlPdI6_gen_7624,3.7,3.4942810419312296
MatterGen-base,formula_CsPb2SF2_gen_6904_relaxed.cif,0.99882627,-2.225222963151703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsPb2SF2_gen_6904_relaxed.cif,-2.0308335,CsPb2SF2_gen_6904,6.0,0.0
MatterGen-base,formula_Cs8Au3O_gen_4058_relaxed.cif,0.010070447,-0.0372801470717842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs8Au3O_gen_4058_relaxed.cif,-0.54385066,Cs8Au3O_gen_4058,3.0,2.23606797749979
MatterGen-base,formula_Cs2Sr2Ag3F11_gen_11882_relaxed.cif,0.0024494156,-0.0327403145299902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Sr2Ag3F11_gen_11882_relaxed.cif,-2.7106771,Cs2Sr2Ag3F11_gen_11882,2.4444444444444446,1.5713484026367721
MatterGen-base,formula_CsK2Au_gen_8064_relaxed.cif,-0.0010712892,-1.0815862996944445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsK2Au_gen_8064_relaxed.cif,-0.26143834,CsK2Au_gen_8064,3.5,1.5
MatterGen-base,formula_DyLuW4_gen_9762_relaxed.cif,3.1240284e-05,-4.719765487338719e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyLuW4_gen_9762_relaxed.cif,0.019394115,DyLuW4_gen_9762,9.333333333333334,4.714045207910316
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MatterGen-base,formula_Cu4As2Pd5_gen_5362_relaxed.cif,0.00045737997,-0.4571788567269113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu4As2Pd5_gen_5362_relaxed.cif,-0.2111997,Cu4As2Pd5_gen_5362,7.818181818181818,3.785575057028548
MatterGen-base,formula_CsAs2I7_gen_9907_relaxed.cif,0.9991646,-0.2377147815556306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAs2I7_gen_9907_relaxed.cif,-0.6846981,CsAs2I7_gen_9907,2.1,1.8138357147217055
MatterGen-base,formula_Cs3Tl3(AsO4)2_gen_4839_relaxed.cif,1.0009588,-0.2760177874453526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Tl3(AsO4)2_gen_4839_relaxed.cif,-1.676713,Cs3Tl3(AsO4)2_gen_4839,2.25,1.346291201783626
MatterGen-base,formula_Dy4CrTe10_gen_249_relaxed.cif,0.9974165,-6.802975641567096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4CrTe10_gen_249_relaxed.cif,-1.007598,Dy4CrTe10_gen_249,4.4,2.2150996967781533
MatterGen-base,formula_Dy4Y4Tl_gen_6811_relaxed.cif,-0.0005955398,-0.2613628786479581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy4Y4Tl_gen_6811_relaxed.cif,-0.038247555,Dy4Y4Tl_gen_6811,6.055555555555555,2.1205927426658127
MatterGen-base,formula_Er2Se2O_gen_11312_relaxed.cif,0.9987415,-7.663612927666309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Se2O_gen_11312_relaxed.cif,-2.6839113,Er2Se2O_gen_11312,3.6,1.3564659966250538
MatterGen-base,formula_CsRb2Ag2I7_gen_8725_relaxed.cif,0.99773574,-0.0229851146064427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRb2Ag2I7_gen_8725_relaxed.cif,-1.0473369,CsRb2Ag2I7_gen_8725,3.8333333333333335,2.6718699236468995
MatterGen-base,formula_Cs7KRb2_gen_1200_relaxed.cif,-0.0030846,-0.5257474572529742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs7KRb2_gen_1200_relaxed.cif,-0.48881513,Cs7KRb2_gen_1200,8.0,0.0
MatterGen-base,formula_CsYPdO3_gen_584_relaxed.cif,0.9997078,-2.659425665004397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsYPdO3_gen_584_relaxed.cif,-2.2835095,CsYPdO3_gen_584,2.6666666666666665,1.7950549357115015
MatterGen-base,formula_Cs2TlPdAu6_gen_4227_relaxed.cif,-0.001797054,-0.0065810716681424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2TlPdAu6_gen_4227_relaxed.cif,-0.17972587,Cs2TlPdAu6_gen_4227,5.8,0.8717797887081347
MatterGen-base,formula_CsTlAu2Br_gen_3700_relaxed.cif,-0.002421029,-0.5464809238617395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTlAu2Br_gen_3700_relaxed.cif,-0.71506476,CsTlAu2Br_gen_3700,3.3,1.1874342087037917
MatterGen-base,formula_Er2Co2Ni_gen_3958_relaxed.cif,-0.0022471845,-6.863335638539263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Co2Ni_gen_3958_relaxed.cif,-0.3455926,Er2Co2Ni_gen_3958,5.2,2.3151673805580453
MatterGen-base,formula_CuSnPt4_gen_9248_relaxed.cif,-0.00032604486,-1.3731947551479358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuSnPt4_gen_9248_relaxed.cif,-0.24172664,CuSnPt4_gen_9248,9.666666666666666,0.4714045207910317
MatterGen-base,formula_CsHo(MgSn)2_gen_6887_relaxed.cif,0.00019387901,-7.421037569427722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsHo(MgSn)2_gen_6887_relaxed.cif,-0.41585344,CsHo(MgSn)2_gen_6887,6.0,4.242640687119285
MatterGen-base,formula_CsNa(InI4)2_gen_6939_relaxed.cif,0.9968524,-0.5620912821852552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNa(InI4)2_gen_6939_relaxed.cif,-1.0567697,CsNa(InI4)2_gen_6939,2.8333333333333335,3.210226714043037
MatterGen-base,formula_Dy6HgSb5_gen_4119_relaxed.cif,-0.0020107068,-6.008280883097884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy6HgSb5_gen_4119_relaxed.cif,-1.096996,Dy6HgSb5_gen_4119,6.0,0.0
MatterGen-base,formula_Er2Br7_gen_1791_relaxed.cif,0.99813485,-1.1252308263581208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2Br7_gen_1791_relaxed.cif,-1.9391351,Er2Br7_gen_1791,3.111111111111111,2.078698548207745
MatterGen-base,formula_CsRb(InI2)2_gen_9382_relaxed.cif,1.4692545e-05,-0.2264025093377915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRb(InI2)2_gen_9382_relaxed.cif,-1.1614032,CsRb(InI2)2_gen_9382,4.25,2.48746859276655
MatterGen-base,formula_CsRbCoBr4_gen_8227_relaxed.cif,0.99808586,-9.120882852603285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbCoBr4_gen_8227_relaxed.cif,-1.4929239,CsRbCoBr4_gen_8227,3.142857142857143,2.6954231805876008
MatterGen-base,formula_CsErZnSe3_gen_10673_relaxed.cif,0.9995508,-9.388885315930921e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsErZnSe3_gen_10673_relaxed.cif,-1.5737675,CsErZnSe3_gen_10673,4.0,2.0
MatterGen-base,formula_DyEr2ScSe4_gen_1800_relaxed.cif,-0.0023303553,-1.246684916349486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyEr2ScSe4_gen_1800_relaxed.cif,-1.8876476,DyEr2ScSe4_gen_1800,6.0,0.0
MatterGen-base,formula_Cs5Cd3Au8_gen_3309_relaxed.cif,-0.0016771033,-0.0098975351726086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5Cd3Au8_gen_3309_relaxed.cif,-0.3111772,Cs5Cd3Au8_gen_3309,4.5625,1.0588171466310885
MatterGen-base,formula_Cs4KRbLi2F8_gen_11048_relaxed.cif,1.0004966,-1.8183231061330047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4KRbLi2F8_gen_11048_relaxed.cif,-2.9813426,Cs4KRbLi2F8_gen_11048,3.0,1.8708286933869707
MatterGen-base,formula_DyCd5_gen_2535_relaxed.cif,-0.0018306449,1.6257318299320446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyCd5_gen_2535_relaxed.cif,-0.21063444,DyCd5_gen_2535,12.0,0.0
MatterGen-base,formula_Er2CoMoN6_gen_2246_relaxed.cif,-0.0003969781,-2.293559475596141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2CoMoN6_gen_2246_relaxed.cif,-0.8433237,Er2CoMoN6_gen_2246,2.7,1.9519221295943134
MatterGen-base,formula_Er2P3O11_gen_13_relaxed.cif,0.9988209,-0.2907992217076274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Er2P3O11_gen_13_relaxed.cif,-3.072565,Er2P3O11_gen_13,2.125,1.5761900266148114
MatterGen-base,formula_Cs4K2Au3_gen_3598_relaxed.cif,-0.0023926683,-7.707716878539389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4K2Au3_gen_3598_relaxed.cif,-0.29631242,Cs4K2Au3_gen_3598,4.222222222222222,1.314684396244359
MatterGen-base,formula_CsLi2Sb_gen_7866_relaxed.cif,0.9984287,-9.8966402806154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsLi2Sb_gen_7866_relaxed.cif,-0.61775625,CsLi2Sb_gen_7866,6.5,0.8660254037844386
MatterGen-base,formula_DyGa2Cu_gen_4857_relaxed.cif,-0.00086506456,-8.853096637231232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyGa2Cu_gen_4857_relaxed.cif,-0.5153224,DyGa2Cu_gen_4857,4.5,1.5
MatterGen-base,formula_DyTm2Ir9_gen_7018_relaxed.cif,-0.00021382421,-1.0525480777482596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyTm2Ir9_gen_7018_relaxed.cif,-0.6373173,DyTm2Ir9_gen_7018,7.5,2.0615528128088303
MatterGen-base,formula_Cs4Hg2Br9_gen_9828_relaxed.cif,0.9977679,-0.539657126015247,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4Hg2Br9_gen_9828_relaxed.cif,-1.4508208,Cs4Hg2Br9_gen_9828,2.7333333333333334,2.1746008573733455
MatterGen-base,formula_CsNd2Se3_gen_11620_relaxed.cif,0.99927187,-1.0646548126135145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNd2Se3_gen_11620_relaxed.cif,-1.971142,CsNd2Se3_gen_11620,4.166666666666667,1.0671873729054748
MatterGen-base,formula_CsBa(HgCl4)2_gen_8052_relaxed.cif,1.001896,-0.8010295832006447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBa(HgCl4)2_gen_8052_relaxed.cif,-1.740067,CsBa(HgCl4)2_gen_8052,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_DyTl2PbSe4_gen_1820_relaxed.cif,0.9983988,-1.8361930341393928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyTl2PbSe4_gen_1820_relaxed.cif,-1.081179,DyTl2PbSe4_gen_1820,5.0,1.224744871391589
MatterGen-base,formula_CsRbSrMn(In2Br5)2_gen_7260_relaxed.cif,0.9977648,-0.5655871461344034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbSrMn(In2Br5)2_gen_7260_relaxed.cif,-1.4244047,CsRbSrMn(In2Br5)2_gen_7260,2.6666666666666665,1.4142135623730951
MatterGen-base,formula_DyEr2Pb_gen_3987_relaxed.cif,-0.0005785264,2.3662662158879472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyEr2Pb_gen_3987_relaxed.cif,-0.30917618,DyEr2Pb_gen_3987,12.0,0.0
MatterGen-base,formula_Cs4(SnAu)3_gen_4309_relaxed.cif,0.00037426874,-0.0271113657257986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4(SnAu)3_gen_4309_relaxed.cif,-0.299268,Cs4(SnAu)3_gen_4309,4.3,2.72213151776324
MatterGen-base,formula_CsTl2InSn_gen_11_relaxed.cif,0.0010379478,-5.842703324512607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTl2InSn_gen_11_relaxed.cif,-0.14492252,CsTl2InSn_gen_11,5.6,1.624807680927192
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MatterGen-base,formula_CsTm3Te2_gen_989_relaxed.cif,0.0004767999,-0.015407549063713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTm3Te2_gen_989_relaxed.cif,-1.0469573,CsTm3Te2_gen_989,5.083333333333333,1.6562172428626492
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MatterGen-base,formula_Cs2Rb2Hg4Bi_gen_4483_relaxed.cif,1.0030612,-6.2739322307415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2Rb2Hg4Bi_gen_4483_relaxed.cif,-0.31803465,Cs2Rb2Hg4Bi_gen_4483,3.5555555555555554,1.7069212773041353
MatterGen-base,formula_Cu4HgTe2_gen_3719_relaxed.cif,0.00032446906,-0.6439318138642718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu4HgTe2_gen_3719_relaxed.cif,-0.029688999,Cu4HgTe2_gen_3719,7.142857142857143,1.5518257844571737
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MatterGen-base,formula_Cs3KRb3Ag3H2_gen_2068_relaxed.cif,0.0032998547,-0.0162052802489545,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3KRb3Ag3H2_gen_2068_relaxed.cif,-0.08177526,Cs3KRb3Ag3H2_gen_2068,3.0833333333333335,2.099933861392359
MatterGen-base,formula_Cs3Ba(GeO4)2_gen_11281_relaxed.cif,0.99740314,-0.0173998843969454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Ba(GeO4)2_gen_11281_relaxed.cif,-1.908407,Cs3Ba(GeO4)2_gen_11281,3.4285714285714284,2.920721185751553
MatterGen-base,formula_Dy6CrTe2_gen_9333_relaxed.cif,-0.0012168288,-2.821864280015104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy6CrTe2_gen_9333_relaxed.cif,-0.62733865,Dy6CrTe2_gen_9333,6.333333333333333,3.197221015541813
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MatterGen-base,formula_CsPtO3_gen_3460_relaxed.cif,0.9953035,-0.8305425891252477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsPtO3_gen_3460_relaxed.cif,-1.272442,CsPtO3_gen_3460,4.8,3.919183588453085
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MatterGen-base,formula_CuNiBr8_gen_6931_relaxed.cif,-0.0035295896,-0.3974839305213604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuNiBr8_gen_6931_relaxed.cif,-0.5668764,CuNiBr8_gen_6931,2.0,1.4142135623730951
MatterGen-base,formula_CuAgPd2_gen_11435_relaxed.cif,-7.7132136e-05,-6.317789253425252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuAgPd2_gen_11435_relaxed.cif,-0.048311844,CuAgPd2_gen_11435,12.0,0.0
MatterGen-base,formula_CsNa2TbI8_gen_11656_relaxed.cif,0.9976164,-1.3283152416047166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsNa2TbI8_gen_11656_relaxed.cif,-1.3741504,CsNa2TbI8_gen_11656,3.0,1.224744871391589
MatterGen-base,formula_Cu4NiSe3_gen_2354_relaxed.cif,-0.0006450638,-0.0426972506292665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu4NiSe3_gen_2354_relaxed.cif,-0.21730742,Cu4NiSe3_gen_2354,6.0,0.7071067811865476
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MatterGen-base,formula_Cs3Rb3VBr8_gen_2678_relaxed.cif,-0.003726367,-8.13662806567343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Rb3VBr8_gen_2678_relaxed.cif,-1.7540481,Cs3Rb3VBr8_gen_2678,4.0,2.449489742783178
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MatterGen-base,formula_DyAl_gen_8231_relaxed.cif,-7.483363e-05,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyAl_gen_8231_relaxed.cif,-0.38086754,DyAl_gen_8231,8.0,0.0
MatterGen-base,formula_DyYHgIr_gen_3123_relaxed.cif,-0.0005480014,-5.1172280006610735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyYHgIr_gen_3123_relaxed.cif,-0.6171267,DyYHgIr_gen_3123,8.0,0.0
MatterGen-base,formula_Cs2SrCl4_gen_10795_relaxed.cif,1.0011212,-1.0419725267588895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2SrCl4_gen_10795_relaxed.cif,-2.6018062,Cs2SrCl4_gen_10795,2.0,1.6903085094570331
MatterGen-base,formula_CsDySnBr6_gen_10140_relaxed.cif,0.99875903,-0.173906777768081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsDySnBr6_gen_10140_relaxed.cif,-1.9205625,CsDySnBr6_gen_10140,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_DyScF6_gen_2719_relaxed.cif,1.0015875,-1.3366496935495542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyScF6_gen_2719_relaxed.cif,-4.4481463,DyScF6_gen_2719,3.0,1.7320508075688772
MatterGen-base,formula_CsH3PbCl7_gen_1043_relaxed.cif,1.0000788,-1.534349938605832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsH3PbCl7_gen_1043_relaxed.cif,-1.2047247,CsH3PbCl7_gen_1043,1.9166666666666667,2.289771944005681
MatterGen-base,formula_Dy2Ho3NbN6_gen_5677_relaxed.cif,0.0012000501,-1.951123943976641e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Ho3NbN6_gen_5677_relaxed.cif,-1.7963245,Dy2Ho3NbN6_gen_5677,6.0,0.0
MatterGen-base,formula_Cs8BaF9_gen_7989_relaxed.cif,1.001217,-7.765341131479697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs8BaF9_gen_7989_relaxed.cif,-3.0312805,Cs8BaF9_gen_7989,4.0,2.160246899469287
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MatterGen-base,formula_Dy5Rh2_gen_11483_relaxed.cif,-0.0010864064,-4.808988246676232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy5Rh2_gen_11483_relaxed.cif,-0.58593327,Dy5Rh2_gen_11483,3.4285714285714284,1.761261143705422
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MatterGen-base,formula_CsSe2_gen_9511_relaxed.cif,0.9979923,-8.900914880005428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsSe2_gen_9511_relaxed.cif,-0.8284402,CsSe2_gen_9511,5.333333333333333,4.714045207910317
MatterGen-base,formula_Cs2RbPdF6_gen_4152_relaxed.cif,1.0007459,-1.4964018792302325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2RbPdF6_gen_4152_relaxed.cif,-2.623955,Cs2RbPdF6_gen_4152,4.0,4.312771730569565
MatterGen-base,formula_Cs2NdGaCl6_gen_1300_relaxed.cif,0.9998443,-0.8839250204668182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2NdGaCl6_gen_1300_relaxed.cif,-2.2507572,Cs2NdGaCl6_gen_1300,4.8,3.919183588453085
MatterGen-base,formula_CsYFeCl6_gen_10622_relaxed.cif,1.0000031,-0.0656138754394903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsYFeCl6_gen_10622_relaxed.cif,-2.117224,CsYFeCl6_gen_10622,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Dy2OsRuC_gen_74_relaxed.cif,-0.00095765665,-1.232376261644861,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2OsRuC_gen_74_relaxed.cif,-0.34807128,Dy2OsRuC_gen_74,3.2,2.4
MatterGen-base,formula_Cs3KMn2Br9_gen_106_relaxed.cif,0.9986361,-0.4231594399879834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3KMn2Br9_gen_106_relaxed.cif,-1.6591288,Cs3KMn2Br9_gen_106,3.533333333333333,3.537733109712427
MatterGen-base,formula_CsDy3(AgS3)2_gen_4007_relaxed.cif,0.999627,-4.9956636829401664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsDy3(AgS3)2_gen_4007_relaxed.cif,-1.7756562,CsDy3(AgS3)2_gen_4007,3.6666666666666665,1.8856180831641267
MatterGen-base,formula_CsKGe2(BiS4)2_gen_4199_relaxed.cif,0.99870336,-0.4496723826615099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsKGe2(BiS4)2_gen_4199_relaxed.cif,-0.98002946,CsKGe2(BiS4)2_gen_4199,3.0,2.5071326821120348
MatterGen-base,formula_Cu3Ir_gen_1056_relaxed.cif,-0.000112015754,-6.641913324871173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu3Ir_gen_1056_relaxed.cif,0.01752679,Cu3Ir_gen_1056,12.0,0.0
MatterGen-base,formula_Dy2YCu_gen_10932_relaxed.cif,-0.0003856942,-0.9195181569519856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2YCu_gen_10932_relaxed.cif,-0.10591073,Dy2YCu_gen_10932,7.0,3.3166247903554
MatterGen-base,formula_Cs7RbAg3Au_gen_2930_relaxed.cif,-0.001305528,-0.0269300775103642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs7RbAg3Au_gen_2930_relaxed.cif,-0.13331775,Cs7RbAg3Au_gen_2930,4.0,1.4142135623730951
MatterGen-base,formula_Dy2HgRh_gen_6181_relaxed.cif,-0.0016553812,-0.1219714480191485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2HgRh_gen_6181_relaxed.cif,-0.6541376,Dy2HgRh_gen_6181,4.5,1.5
MatterGen-base,formula_DyScZn2_gen_10940_relaxed.cif,-0.002158165,-4.905561052480268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyScZn2_gen_10940_relaxed.cif,-0.35733715,DyScZn2_gen_10940,8.5,0.5
MatterGen-base,formula_Cs8H(AuBr)3_gen_8296_relaxed.cif,-6.31623e-05,-0.2417037631899983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs8H(AuBr)3_gen_8296_relaxed.cif,-1.0610567,Cs8H(AuBr)3_gen_8296,5.6,0.48989794855663554
MatterGen-base,formula_Cs3Na3(InP2)2_gen_2787_relaxed.cif,0.9996978,-0.0238376053186796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3Na3(InP2)2_gen_2787_relaxed.cif,-0.38241482,Cs3Na3(InP2)2_gen_2787,4.416666666666667,2.8124228384477012
MatterGen-base,formula_Cu2BPbSe4_gen_11434_relaxed.cif,0.97461224,-0.0578238654110545,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cu2BPbSe4_gen_11434_relaxed.cif,-0.17165427,Cu2BPbSe4_gen_11434,2.5,1.5
MatterGen-base,formula_DyPbAu_gen_2235_relaxed.cif,-0.00080924854,-5.8401362125442354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyPbAu_gen_2235_relaxed.cif,-0.6668718,DyPbAu_gen_2235,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Cs2RbSrBr5_gen_4114_relaxed.cif,0.99929357,-0.651638716565817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2RbSrBr5_gen_4114_relaxed.cif,-2.2151856,Cs2RbSrBr5_gen_4114,2.888888888888889,1.9688939051854832
MatterGen-base,formula_DyZnAg2_gen_9695_relaxed.cif,-0.00096134096,-0.7119096944741222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyZnAg2_gen_9695_relaxed.cif,-0.27645567,DyZnAg2_gen_9695,8.0,0.0
MatterGen-base,formula_Cs4ZnAg3F10_gen_8318_relaxed.cif,-0.0009234622,-0.02506341173968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4ZnAg3F10_gen_8318_relaxed.cif,-2.2952838,Cs4ZnAg3F10_gen_8318,3.7222222222222223,2.620550314460168
MatterGen-base,formula_CsRbNaHg_gen_4066_relaxed.cif,-0.0020452812,-0.1003153940141927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsRbNaHg_gen_4066_relaxed.cif,-0.26851103,CsRbNaHg_gen_4066,4.5,1.5
MatterGen-base,formula_DyZnCuGe2_gen_3032_relaxed.cif,-0.0014685318,-3.069477941907005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyZnCuGe2_gen_3032_relaxed.cif,-0.46828136,DyZnCuGe2_gen_3032,6.8,4.621688003316537
MatterGen-base,formula_CsTlCd2Hg_gen_1774_relaxed.cif,-0.0011722222,-0.0317640264819803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTlCd2Hg_gen_1774_relaxed.cif,-0.14550635,CsTlCd2Hg_gen_1774,6.8,4.621688003316537
MatterGen-base,formula_DyCoSi2Ni_gen_10424_relaxed.cif,-0.00011023879,-1.2972509251453982e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyCoSi2Ni_gen_10424_relaxed.cif,-0.8160608,DyCoSi2Ni_gen_10424,6.8,4.621688003316537
MatterGen-base,formula_Dy2Ho5Ru2_gen_7683_relaxed.cif,-0.00048228353,-0.0118303462083105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Dy2Ho5Ru2_gen_7683_relaxed.cif,-0.28919604,Dy2Ho5Ru2_gen_7683,3.2222222222222223,1.7497795275581802
MatterGen-base,formula_Cs3HgPd2Br9_gen_6716_relaxed.cif,-0.004149381,-6.380609386635937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs3HgPd2Br9_gen_6716_relaxed.cif,-1.0521725,Cs3HgPd2Br9_gen_6716,4.4,4.223742416388575
MatterGen-base,formula_CsBPd_gen_7547_relaxed.cif,-0.0010860413,-1.2861421420760994e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsBPd_gen_7547_relaxed.cif,-0.18431777,CsBPd_gen_7547,2.3333333333333335,0.9428090415820634
MatterGen-base,formula_DyTm2Ru_gen_4876_relaxed.cif,-0.00035454333,-8.438316045733346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyTm2Ru_gen_4876_relaxed.cif,-0.33732072,DyTm2Ru_gen_4876,3.5,1.5
MatterGen-base,formula_CuPSe3_gen_2537_relaxed.cif,0.04658157,-1.231576381425971e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuPSe3_gen_2537_relaxed.cif,0.19131958,CuPSe3_gen_2537,2.6,1.3564659966250538
MatterGen-base,formula_DyCdAu_gen_1768_relaxed.cif,-0.00045400858,-6.10925397482811e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyCdAu_gen_1768_relaxed.cif,-0.6572068,DyCdAu_gen_1768,6.0,0.816496580927726
MatterGen-base,formula_DyHg(BiO2)2_gen_1306_relaxed.cif,-0.00013857335,-0.7724545607020104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_DyHg(BiO2)2_gen_1306_relaxed.cif,-2.12012,DyHg(BiO2)2_gen_1306,5.5,2.7838821814150108
MatterGen-base,formula_Cs5BiO4_gen_2306_relaxed.cif,0.99996316,-0.0908149516413223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs5BiO4_gen_2306_relaxed.cif,-1.5200108,Cs5BiO4_gen_2306,1.9,1.1357816691600546
MatterGen-base,formula_CuOsO5_gen_350_relaxed.cif,-0.0018444248,-0.7329036893072679,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CuOsO5_gen_350_relaxed.cif,-1.2069227,CuOsO5_gen_350,2.5714285714285716,1.2936264483053452
MatterGen-base,formula_CsTb3SiI5_gen_7407_relaxed.cif,1.001313,-0.0757629245987506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsTb3SiI5_gen_7407_relaxed.cif,-1.5288941,CsTb3SiI5_gen_7407,2.8,1.469693845669907
MatterGen-base,formula_Cs2SmTlBr6_gen_416_relaxed.cif,0.99756527,-0.3346757837444283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2SmTlBr6_gen_416_relaxed.cif,-2.0500484,Cs2SmTlBr6_gen_416,3.0,2.449489742783178
MatterGen-base,formula_CsAg2Pb(AuS2)2_gen_6510_relaxed.cif,1.0007912,-0.0778109437618169,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsAg2Pb(AuS2)2_gen_6510_relaxed.cif,-0.62373906,CsAg2Pb(AuS2)2_gen_6510,2.2,0.9797958971132713
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MatterGen-base,formula_Cs2RbF7_gen_3881_relaxed.cif,1.0023495,-0.063070046976815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs2RbF7_gen_3881_relaxed.cif,-2.0112228,Cs2RbF7_gen_3881,2.85,2.393219588754864
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MatterGen-base,formula_Cs4CePr3Se8_gen_8544_relaxed.cif,0.9987811,-1.588079808664403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_Cs4CePr3Se8_gen_8544_relaxed.cif,-1.8944118,Cs4CePr3Se8_gen_8544,4.5,1.5
MatterGen-base,formula_CsLaSnSe3_gen_3354_relaxed.cif,0.99974096,-7.591717965196997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part2/formula_CsLaSnSe3_gen_3354_relaxed.cif,-1.5451422,CsLaSnSe3_gen_3354,3.5,1.8929694486000912
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MatterGen-base,formula_La4SbBr5_gen_9156_relaxed.cif,0.00065371394,-1.0349734296010761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La4SbBr5_gen_9156_relaxed.cif,-1.9661797,La4SbBr5_gen_9156,4.8,1.2489995996796797
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MatterGen-base,formula_K3Dy2MnS6_gen_6449_relaxed.cif,0.99953806,-1.1846909856122754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Dy2MnS6_gen_6449_relaxed.cif,-1.8038431,K3Dy2MnS6_gen_6449,3.6666666666666665,2.173067468400883
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MatterGen-base,formula_La3Tb2Ag_gen_11575_relaxed.cif,6.579608e-05,-0.0192394206801562,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Tb2Ag_gen_11575_relaxed.cif,-0.07734321,La3Tb2Ag_gen_11575,6.833333333333333,3.2871804872193366
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MatterGen-base,formula_K8PdO_gen_3535_relaxed.cif,0.64387417,-0.5030478850078455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K8PdO_gen_3535_relaxed.cif,-0.37207973,K8PdO_gen_3535,1.6,1.4966629547095767
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MatterGen-base,formula_K4Y3MoO8_gen_1460_relaxed.cif,0.9991009,1.8652913510449128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K4Y3MoO8_gen_1460_relaxed.cif,-2.7739952,K4Y3MoO8_gen_1460,4.5,1.5
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MatterGen-base,formula_IrOs4Rh_gen_3414_relaxed.cif,-0.0008472763,-0.9533979527139446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_IrOs4Rh_gen_3414_relaxed.cif,-0.0019720793,IrOs4Rh_gen_3414,12.0,0.0
MatterGen-base,formula_La2SmCd_gen_6886_relaxed.cif,-0.0004428737,-7.097930475069328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2SmCd_gen_6886_relaxed.cif,-0.14421295,La2SmCd_gen_6886,9.0,1.7320508075688772
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MatterGen-base,formula_K2RbTeCl8_gen_2887_relaxed.cif,1.0007575,-1.4789779029834098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2RbTeCl8_gen_2887_relaxed.cif,-1.7005646,K2RbTeCl8_gen_2887,2.8333333333333335,1.9507833184532712
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MatterGen-base,formula_InPtO4_gen_2430_relaxed.cif,1.0001793,-3.602731237556059e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_InPtO4_gen_2430_relaxed.cif,-1.3495468,InPtO4_gen_2430,3.6666666666666665,1.699673171197595
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MatterGen-base,formula_KTl5CdHgCl10_gen_5642_relaxed.cif,1.0001892,-0.098241001480358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTl5CdHgCl10_gen_5642_relaxed.cif,-1.4184699,KTl5CdHgCl10_gen_5642,3.4444444444444446,2.060804110110156
MatterGen-base,formula_KTm2Br6_gen_7959_relaxed.cif,0.99906766,-1.3414153209654265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTm2Br6_gen_7959_relaxed.cif,-2.0057123,KTm2Br6_gen_7959,3.3333333333333335,1.8856180831641267
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MatterGen-base,formula_KPbSI_gen_9685_relaxed.cif,0.99869263,-0.0289107138228246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KPbSI_gen_9685_relaxed.cif,-1.1791613,KPbSI_gen_9685,4.5,1.5
MatterGen-base,formula_KCdAuI6_gen_11597_relaxed.cif,0.997741,-0.0651081486132014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KCdAuI6_gen_11597_relaxed.cif,-0.80957675,KCdAuI6_gen_11597,2.111111111111111,1.7284832429004493
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MatterGen-base,formula_K3TbCdTe4_gen_161_relaxed.cif,0.99856174,-0.0604737957174926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3TbCdTe4_gen_161_relaxed.cif,-1.1610632,K3TbCdTe4_gen_161,3.0,1.5634719199411433
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MatterGen-base,formula_La2Nd3Co2_gen_4894_relaxed.cif,-0.0007761456,-0.4660564408793278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Nd3Co2_gen_4894_relaxed.cif,-0.08486441,La2Nd3Co2_gen_4894,2.857142857142857,0.989743318610787
MatterGen-base,formula_La2Dy3Y9Er2_gen_4167_relaxed.cif,-0.0013108961,-0.3257181185890838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Dy3Y9Er2_gen_4167_relaxed.cif,0.019799247,La2Dy3Y9Er2_gen_4167,12.0,0.0
MatterGen-base,formula_KLi2(CdBi)2_gen_3517_relaxed.cif,-0.0012158118,-9.054521046642237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KLi2(CdBi)2_gen_3517_relaxed.cif,-0.33223838,KLi2(CdBi)2_gen_3517,6.285714285714286,1.4846149779161806
MatterGen-base,formula_K4H4Pt_gen_6074_relaxed.cif,-0.0012107566,-0.052213631852852,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K4H4Pt_gen_6074_relaxed.cif,-0.36785024,K4H4Pt_gen_6074,2.888888888888889,2.4241582476968255
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MatterGen-base,formula_La4As2SeCl_gen_7934_relaxed.cif,0.00010219216,-8.493023253013443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La4As2SeCl_gen_7934_relaxed.cif,-1.9058025,La4As2SeCl_gen_7934,6.0,0.0
MatterGen-base,formula_KSbI3_gen_11960_relaxed.cif,0.997651,-0.0484479195998457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KSbI3_gen_11960_relaxed.cif,-1.1219031,KSbI3_gen_11960,3.0,2.756809750418044
MatterGen-base,formula_La2GaPt2_gen_11119_relaxed.cif,-0.0013673268,-5.139249192348221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2GaPt2_gen_11119_relaxed.cif,-1.0860287,La2GaPt2_gen_11119,4.8,0.9797958971132713
MatterGen-base,formula_K5Cd3_gen_1834_relaxed.cif,-0.0016755089,-1.0893129295018861e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K5Cd3_gen_1834_relaxed.cif,-0.09550055,K5Cd3_gen_1834,4.0,2.5495097567963922
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MatterGen-base,formula_K11Na(InHg3)2_gen_9970_relaxed.cif,-0.0032402202,-5.9235694816404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K11Na(InHg3)2_gen_9970_relaxed.cif,-0.23260063,K11Na(InHg3)2_gen_9970,3.4,1.1135528725660044
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MatterGen-base,formula_KBaSb_gen_6341_relaxed.cif,1.0012053,-3.256416871891951e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KBaSb_gen_6341_relaxed.cif,-0.8246368,KBaSb_gen_6341,5.666666666666667,1.699673171197595
MatterGen-base,formula_KCe2Tl3F12_gen_8214_relaxed.cif,0.99980044,-0.2705459580175721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KCe2Tl3F12_gen_8214_relaxed.cif,-3.3088486,KCe2Tl3F12_gen_8214,2.388888888888889,1.5683993570547892
MatterGen-base,formula_K2MnAgH6_gen_10678_relaxed.cif,0.99448276,-0.2888899198777172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2MnAgH6_gen_10678_relaxed.cif,-0.23945358,K2MnAgH6_gen_10678,3.6,3.32264954516723
MatterGen-base,formula_La2Be2PdN3_gen_3532_relaxed.cif,-0.001945205,-3.0008784834203235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Be2PdN3_gen_3532_relaxed.cif,-1.2586489,La2Be2PdN3_gen_3532,2.125,1.6153559979150107
MatterGen-base,formula_KH2RuBr8_gen_2672_relaxed.cif,0.9991884,-4.2893892311591147e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KH2RuBr8_gen_2672_relaxed.cif,-0.9383234,KH2RuBr8_gen_2672,1.8333333333333333,1.8633899812498247
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MatterGen-base,formula_K3Nd2(ErSe4)2_gen_9401_relaxed.cif,0.9991509,-1.8111125217877988e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Nd2(ErSe4)2_gen_9401_relaxed.cif,-1.9573715,K3Nd2(ErSe4)2_gen_9401,4.4,1.4966629547095767
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MatterGen-base,formula_K3S(O2F)2_gen_4466_relaxed.cif,1.001084,-0.1694169275856385,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3S(O2F)2_gen_4466_relaxed.cif,-2.4833055,K3S(O2F)2_gen_4466,3.2,1.8867962264113207
MatterGen-base,formula_K2CuPd3F12_gen_8164_relaxed.cif,-8.69818e-05,-0.7442528886903421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2CuPd3F12_gen_8164_relaxed.cif,-1.9728314,K2CuPd3F12_gen_8164,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_La3(BrN)2_gen_8556_relaxed.cif,0.9966537,-0.0504238223798524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3(BrN)2_gen_8556_relaxed.cif,-1.9030706,La3(BrN)2_gen_8556,3.5714285714285716,1.178030178747903
MatterGen-base,formula_La2Bi2S7_gen_6794_relaxed.cif,1.0010947,-0.1624351583359103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Bi2S7_gen_6794_relaxed.cif,-1.4472206,La2Bi2S7_gen_6794,4.090909090909091,2.0205555246266247
MatterGen-base,formula_La2Al4PPd_gen_901_relaxed.cif,5.0611794e-05,-1.3532616290208632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Al4PPd_gen_901_relaxed.cif,-0.82707536,La2Al4PPd_gen_901,5.25,4.630064794363034
MatterGen-base,formula_KMnTe2_gen_2692_relaxed.cif,0.9019413,-7.373382699753353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KMnTe2_gen_2692_relaxed.cif,-0.6117724,KMnTe2_gen_2692,4.0,2.449489742783178
MatterGen-base,formula_KTlS2O8F_gen_11252_relaxed.cif,1.0010582,-0.2750441130893994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTlS2O8F_gen_11252_relaxed.cif,-1.798016,KTlS2O8F_gen_11252,2.1538461538461537,1.6569737868106167
MatterGen-base,formula_K(Na2Hg)6_gen_4087_relaxed.cif,-0.0032774135,-5.005085902463149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K(Na2Hg)6_gen_4087_relaxed.cif,-0.21495211,K(Na2Hg)6_gen_4087,6.0,4.530597729822599
MatterGen-base,formula_La2HoSc_gen_7489_relaxed.cif,-0.0012785867,4.649184162210065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2HoSc_gen_7489_relaxed.cif,0.03386107,La2HoSc_gen_7489,12.0,0.0
MatterGen-base,formula_La2AlTlF8_gen_10574_relaxed.cif,1.0004543,-0.0963381076267479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2AlTlF8_gen_10574_relaxed.cif,-3.8453484,La2AlTlF8_gen_10574,2.1666666666666665,1.7716909687891087
MatterGen-base,formula_KNd2(PbSe2)3_gen_11167_relaxed.cif,0.9972906,-5.0580364435173424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KNd2(PbSe2)3_gen_11167_relaxed.cif,-1.3389304,KNd2(PbSe2)3_gen_11167,6.0,0.0
MatterGen-base,formula_K3AlGa3H11_gen_4289_relaxed.cif,0.9984064,-0.0692497956657829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3AlGa3H11_gen_4289_relaxed.cif,-0.2534926,K3AlGa3H11_gen_4289,2.0,1.2909944487358056
MatterGen-base,formula_K2Cl3_gen_535_relaxed.cif,1.0023956,-0.0780149478044319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2Cl3_gen_535_relaxed.cif,-1.905314,K2Cl3_gen_535,3.4,1.9595917942265426
MatterGen-base,formula_K3Sm2HfSe6_gen_2531_relaxed.cif,0.99777055,-2.7452604107834385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Sm2HfSe6_gen_2531_relaxed.cif,-1.7993146,K3Sm2HfSe6_gen_2531,4.5,1.5
MatterGen-base,formula_K2Rb3Tl3I8_gen_3699_relaxed.cif,0.9982091,-0.3410945194387186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2Rb3Tl3I8_gen_3699_relaxed.cif,-1.4075825,K2Rb3Tl3I8_gen_3699,6.0,0.0
MatterGen-base,formula_La2Cd_gen_9360_relaxed.cif,-0.0009133816,-6.88128062317699e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Cd_gen_9360_relaxed.cif,-0.20556568,La2Cd_gen_9360,6.666666666666667,5.185449728701348
MatterGen-base,formula_KSr2LaCl8_gen_9172_relaxed.cif,1.0005352,-8.211764905346987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KSr2LaCl8_gen_9172_relaxed.cif,-2.780511,KSr2LaCl8_gen_9172,3.6666666666666665,1.699673171197595
MatterGen-base,formula_La2Sm7Ho3_gen_9934_relaxed.cif,-0.00051939115,-0.4130540155302491,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Sm7Ho3_gen_9934_relaxed.cif,0.022349998,La2Sm7Ho3_gen_9934,11.666666666666666,0.6236095644623236
MatterGen-base,formula_La2NdScSb4_gen_9299_relaxed.cif,-0.0002566576,-4.5663313451062594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2NdScSb4_gen_9299_relaxed.cif,-1.2844969,La2NdScSb4_gen_9299,6.0,0.0
MatterGen-base,formula_K4Rb4Ba_gen_1061_relaxed.cif,-0.0045189783,-0.2832133807817908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K4Rb4Ba_gen_1061_relaxed.cif,0.0047062486,K4Rb4Ba_gen_1061,8.0,0.0
MatterGen-base,formula_K5CuSnHgBr10_gen_5791_relaxed.cif,0.99856687,-0.4122261355724431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K5CuSnHgBr10_gen_5791_relaxed.cif,-1.4938713,K5CuSnHgBr10_gen_5791,3.0,1.7950549357115013
MatterGen-base,formula_K3Te4Pb3_gen_8642_relaxed.cif,0.99823785,-0.4047067186669166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Te4Pb3_gen_8642_relaxed.cif,-0.81460977,K3Te4Pb3_gen_8642,4.5,2.5
MatterGen-base,formula_K2BaTa2O4F3_gen_9291_relaxed.cif,-2.6013702e-05,-1.0504944542409622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2BaTa2O4F3_gen_9291_relaxed.cif,-2.9670317,K2BaTa2O4F3_gen_9291,3.0833333333333335,2.984915781428719
MatterGen-base,formula_KRb(TlI2)2_gen_6102_relaxed.cif,0.99944997,-0.4175197323126104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRb(TlI2)2_gen_6102_relaxed.cif,-1.286112,KRb(TlI2)2_gen_6102,6.0,0.0
MatterGen-base,formula_La2NiPd6_gen_3275_relaxed.cif,-0.00040412322,-0.5870713992846748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2NiPd6_gen_3275_relaxed.cif,-0.6751394,La2NiPd6_gen_3275,7.111111111111111,2.6434171674156266
MatterGen-base,formula_KRhPb_gen_3475_relaxed.cif,-1.341477e-05,-1.3351614682907875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRhPb_gen_3475_relaxed.cif,-0.062718295,KRhPb_gen_3475,6.333333333333333,1.885618083164127
MatterGen-base,formula_La2Sm5In_gen_488_relaxed.cif,-0.00018354505,-0.2204905512495115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Sm5In_gen_488_relaxed.cif,-0.09266944,La2Sm5In_gen_488,10.5,2.0615528128088303
MatterGen-base,formula_K4RbNaPt_gen_7188_relaxed.cif,-0.0008179508,-0.0172048486239432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K4RbNaPt_gen_7188_relaxed.cif,0.016218707,K4RbNaPt_gen_7188,3.7142857142857144,2.813959371941744
MatterGen-base,formula_La2AlRhI_gen_10664_relaxed.cif,0.0003610514,-0.08494300993886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2AlRhI_gen_10664_relaxed.cif,-1.0715469,La2AlRhI_gen_10664,3.7,1.1874342087037917
MatterGen-base,formula_La2TbSn_gen_7697_relaxed.cif,0.0003716126,-7.72059913949821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2TbSn_gen_7697_relaxed.cif,-0.45442313,La2TbSn_gen_7697,12.0,0.0
MatterGen-base,formula_La3Hg13_gen_11108_relaxed.cif,-0.002623193,-0.0960019528164754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Hg13_gen_11108_relaxed.cif,-0.34176758,La3Hg13_gen_11108,9.875,1.6909686573085854
MatterGen-base,formula_La3Fe2Rh2PbO12_gen_11712_relaxed.cif,1.0006664,-1.0242576237830388e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Fe2Rh2PbO12_gen_11712_relaxed.cif,-2.4079192,La3Fe2Rh2PbO12_gen_11712,3.35,1.7399712641305316
MatterGen-base,formula_La2Pr(NdAu)2_gen_5657_relaxed.cif,0.00038830563,-0.1096108705721075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Pr(NdAu)2_gen_5657_relaxed.cif,-0.45514214,La2Pr(NdAu)2_gen_5657,3.7142857142857144,1.5779087167410373
MatterGen-base,formula_KH6NCl4_gen_4023_relaxed.cif,1.0001159,-3.010447041616505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KH6NCl4_gen_4023_relaxed.cif,-1.1407475,KH6NCl4_gen_4023,2.3333333333333335,3.036811193048099
MatterGen-base,formula_K2H4PtAu_gen_3862_relaxed.cif,-0.00062415376,-2.262266013315406e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2H4PtAu_gen_3862_relaxed.cif,-0.4064176,K2H4PtAu_gen_3862,3.25,2.9047375096555625
MatterGen-base,formula_K3Rb10Na3_gen_1735_relaxed.cif,-0.0009807497,-0.2564721855300351,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Rb10Na3_gen_1735_relaxed.cif,0.056183666,K3Rb10Na3_gen_1735,5.3125,2.4929588343973914
MatterGen-base,formula_La2Ge2Os2C_gen_3091_relaxed.cif,-0.00036491454,-8.96301950580491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Ge2Os2C_gen_3091_relaxed.cif,-0.49250668,La2Ge2Os2C_gen_3091,2.0,0.7559289460184544
MatterGen-base,formula_KZrTlS3_gen_348_relaxed.cif,1.001258,-0.3856184074348848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KZrTlS3_gen_348_relaxed.cif,-1.5353519,KZrTlS3_gen_348,3.1666666666666665,1.4624940645653537
MatterGen-base,formula_K8N2F_gen_4695_relaxed.cif,-0.0012148134,-0.5000468318928332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K8N2F_gen_4695_relaxed.cif,-0.65338475,K8N2F_gen_4695,3.4545454545454546,2.5712973861329
MatterGen-base,formula_KZnSnP_gen_5986_relaxed.cif,0.9976448,-1.132839127074236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KZnSnP_gen_5986_relaxed.cif,-0.36074913,KZnSnP_gen_5986,5.0,1.7320508075688772
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MatterGen-base,formula_K2Sr(CdSn)2_gen_5422_relaxed.cif,-0.0010051578,-8.202729301495635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2Sr(CdSn)2_gen_5422_relaxed.cif,-0.337684,K2Sr(CdSn)2_gen_5422,6.285714285714286,3.8438925848782035
MatterGen-base,formula_K3Tb(CeTe3)2_gen_5333_relaxed.cif,0.998415,-2.72922369288459e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Tb(CeTe3)2_gen_5333_relaxed.cif,-1.5276098,K3Tb(CeTe3)2_gen_5333,4.5,1.5
MatterGen-base,formula_La4Dy3Te8_gen_10890_relaxed.cif,0.00046736374,-6.75126739106589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La4Dy3Te8_gen_10890_relaxed.cif,-1.7267334,La4Dy3Te8_gen_10890,5.6,0.48989794855663554
MatterGen-base,formula_KTl7Pb5_gen_2760_relaxed.cif,0.0016466193,-0.1884469518177565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTl7Pb5_gen_2760_relaxed.cif,-0.065341994,KTl7Pb5_gen_2760,8.923076923076923,2.615384615384615
MatterGen-base,formula_K8Na2Au_gen_7043_relaxed.cif,-0.000805974,-9.211105465386929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K8Na2Au_gen_7043_relaxed.cif,-0.044963494,K8Na2Au_gen_7043,1.8181818181818181,1.9917183909278766
MatterGen-base,formula_La2ZrGe3Rh4_gen_11419_relaxed.cif,-0.0004968792,-0.0555052326360605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2ZrGe3Rh4_gen_11419_relaxed.cif,-0.9217782,La2ZrGe3Rh4_gen_11419,6.8,4.621688003316537
MatterGen-base,formula_K3Pb(SeO3)2_gen_1729_relaxed.cif,1.0002722,-1.968191447779453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Pb(SeO3)2_gen_1729_relaxed.cif,-1.6740555,K3Pb(SeO3)2_gen_1729,3.5,3.0413812651491097
MatterGen-base,formula_K3Mn3NbSe8_gen_3865_relaxed.cif,0.99998236,-0.0411657690352938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Mn3NbSe8_gen_3865_relaxed.cif,-0.9240755,K3Mn3NbSe8_gen_3865,4.4,1.4966629547095767
MatterGen-base,formula_InOsRh2_gen_7722_relaxed.cif,-0.0015882142,-1.2490367939072309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_InOsRh2_gen_7722_relaxed.cif,-0.085895695,InOsRh2_gen_7722,12.0,0.0
MatterGen-base,formula_K2RbNdBr6_gen_1732_relaxed.cif,0.99787664,-0.0096210612288803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2RbNdBr6_gen_1732_relaxed.cif,-2.1753137,K2RbNdBr6_gen_1732,3.0,2.449489742783178
MatterGen-base,formula_K4Cd4Pt_gen_5355_relaxed.cif,0.98591256,-7.5242569531734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K4Cd4Pt_gen_5355_relaxed.cif,-0.15766148,K4Cd4Pt_gen_5355,2.6666666666666665,1.1547005383792515
MatterGen-base,formula_La2Sb4IrPt3_gen_1805_relaxed.cif,-0.0007391162,-1.985358599786314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Sb4IrPt3_gen_1805_relaxed.cif,-0.9214221,La2Sb4IrPt3_gen_1805,7.0,5.019960159204453
MatterGen-base,formula_K2GeSb_gen_2506_relaxed.cif,0.9988159,-0.026286345420981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2GeSb_gen_2506_relaxed.cif,-0.34390974,K2GeSb_gen_2506,4.5,2.5
MatterGen-base,formula_La2Nd2Co_gen_7253_relaxed.cif,-0.00028401613,-7.53063643735109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Nd2Co_gen_7253_relaxed.cif,-0.06979344,La2Nd2Co_gen_7253,2.4,1.3564659966250538
MatterGen-base,formula_KNaFeBr5_gen_1775_relaxed.cif,0.99589145,-0.4058088997713597,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KNaFeBr5_gen_1775_relaxed.cif,-1.4218899,KNaFeBr5_gen_1775,2.5,2.1213203435596424
MatterGen-base,formula_La11In2Ir3_gen_3736_relaxed.cif,-0.0006389469,-0.01102484401396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La11In2Ir3_gen_3736_relaxed.cif,-0.48620299,La11In2Ir3_gen_3736,2.1875,1.3331705629813464
MatterGen-base,formula_La4P3H3Au2_gen_4074_relaxed.cif,-0.00059312955,-1.2861751248124452e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La4P3H3Au2_gen_4074_relaxed.cif,-1.0596428,La4P3H3Au2_gen_4074,2.5833333333333335,2.5317429218272185
MatterGen-base,formula_La3Nd3Sm_gen_6494_relaxed.cif,-0.000371065,-0.2465240831073724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Nd3Sm_gen_6494_relaxed.cif,0.019930601,La3Nd3Sm_gen_6494,12.0,0.0
MatterGen-base,formula_La2MgTi3Mn2O12_gen_8508_relaxed.cif,0.9992006,-0.4541691674421243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2MgTi3Mn2O12_gen_8508_relaxed.cif,-3.2698612,La2MgTi3Mn2O12_gen_8508,2.45,1.499166435056495
MatterGen-base,formula_La2Sm6Y3Er_gen_7340_relaxed.cif,-0.0005908422,-0.4783933535240209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Sm6Y3Er_gen_7340_relaxed.cif,0.021069407,La2Sm6Y3Er_gen_7340,12.0,0.0
MatterGen-base,formula_La2Ni3Ge4Ir_gen_2326_relaxed.cif,-0.0003657341,-1.0607206995846841e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Ni3Ge4Ir_gen_2326_relaxed.cif,-0.72492325,La2Ni3Ge4Ir_gen_2326,6.8,4.621688003316537
MatterGen-base,formula_La3Sb_gen_10133_relaxed.cif,-0.00047848,-6.610288503436526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Sb_gen_10133_relaxed.cif,-0.64611024,La3Sb_gen_10133,12.0,0.0
MatterGen-base,formula_La(NdSe2)5_gen_3738_relaxed.cif,0.9990188,-0.3034374854791073,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La(NdSe2)5_gen_3738_relaxed.cif,-2.0813072,La(NdSe2)5_gen_3738,5.0625,1.919269066598011
MatterGen-base,formula_K2NbOsO6_gen_7544_relaxed.cif,-0.0024259165,-1.7285804448480174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2NbOsO6_gen_7544_relaxed.cif,-2.258826,K2NbOsO6_gen_7544,4.8,3.919183588453085
MatterGen-base,formula_K(Rb2Hg)2_gen_8249_relaxed.cif,-0.0017915145,-3.811648186766512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K(Rb2Hg)2_gen_8249_relaxed.cif,-0.1936569,K(Rb2Hg)2_gen_8249,5.142857142857143,2.030381486221699
MatterGen-base,formula_K2BaCuO3_gen_7899_relaxed.cif,0.76458836,-0.012784973608301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2BaCuO3_gen_7899_relaxed.cif,-1.7293482,K2BaCuO3_gen_7899,2.0,1.0690449676496976
MatterGen-base,formula_K3Gd3(WO6)2_gen_3922_relaxed.cif,0.99919426,-0.1588392118721267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Gd3(WO6)2_gen_3922_relaxed.cif,-2.8401165,K3Gd3(WO6)2_gen_3922,2.3,1.4177446878757827
MatterGen-base,formula_K2BaAsH_gen_1571_relaxed.cif,0.99758065,-2.0785463440552863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2BaAsH_gen_1571_relaxed.cif,-0.52759427,K2BaAsH_gen_1571,4.4,3.8781438859330635
MatterGen-base,formula_La2Ce2DyZn(NiN4)2_gen_8098_relaxed.cif,-3.0994415e-05,-0.0481023912653067,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Ce2DyZn(NiN4)2_gen_8098_relaxed.cif,-1.177929,La2Ce2DyZn(NiN4)2_gen_8098,4.0625,1.8864235340983213
MatterGen-base,formula_K5ZnPb2_gen_7466_relaxed.cif,0.9910122,-4.53788217905215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K5ZnPb2_gen_7466_relaxed.cif,-0.11218183,K5ZnPb2_gen_7466,4.5,2.6457513110645907
MatterGen-base,formula_La4ErTl4Pb_gen_3059_relaxed.cif,0.00015218183,-6.928072820939066e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La4ErTl4Pb_gen_3059_relaxed.cif,-0.44126597,La4ErTl4Pb_gen_3059,8.4,0.66332495807108
MatterGen-base,formula_K(TlSe)4_gen_10345_relaxed.cif,0.9999198,-0.4543915838986553,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K(TlSe)4_gen_10345_relaxed.cif,-0.50405705,K(TlSe)4_gen_10345,2.888888888888889,1.5234788000891208
MatterGen-base,formula_La2RhAu_gen_248_relaxed.cif,-0.0007208772,-1.2418039556172775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2RhAu_gen_248_relaxed.cif,-0.7834909,La2RhAu_gen_248,7.5,1.6583123951777
MatterGen-base,formula_K4Au7_gen_9171_relaxed.cif,-0.001916632,-0.4310275422495954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K4Au7_gen_9171_relaxed.cif,-0.34846997,K4Au7_gen_9171,4.909090909090909,1.729663417312768
MatterGen-base,formula_La2Nd5Y_gen_1151_relaxed.cif,-4.827976e-06,-0.2898077969963624,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Nd5Y_gen_1151_relaxed.cif,0.019406468,La2Nd5Y_gen_1151,12.0,0.0
MatterGen-base,formula_K5Zn4F11_gen_11976_relaxed.cif,0.9996073,-0.0669673670929393,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K5Zn4F11_gen_11976_relaxed.cif,-2.737526,K5Zn4F11_gen_11976,2.6,1.624807680927192
MatterGen-base,formula_La2PrCu2_gen_5931_relaxed.cif,-0.0008340031,-0.0281938549705884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2PrCu2_gen_5931_relaxed.cif,-0.12768008,La2PrCu2_gen_5931,4.2,1.7776388834631178
MatterGen-base,formula_K9Ag6Pb5_gen_6201_relaxed.cif,-0.00048431382,-5.06416105877888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K9Ag6Pb5_gen_6201_relaxed.cif,-0.1462292,K9Ag6Pb5_gen_6201,3.85,1.8241436346954698
MatterGen-base,formula_KInO2_gen_4654_relaxed.cif,0.99982834,-3.7135539117134857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KInO2_gen_4654_relaxed.cif,-1.8723528,KInO2_gen_4654,3.0,1.0
MatterGen-base,formula_La3PtRh_gen_837_relaxed.cif,-0.00093686953,-4.265878760351648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3PtRh_gen_837_relaxed.cif,-0.8350655,La3PtRh_gen_837,5.0,1.4142135623730951
MatterGen-base,formula_KLa3(DyS3)2_gen_4547_relaxed.cif,-0.0012171343,3.9885903630219846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KLa3(DyS3)2_gen_4547_relaxed.cif,-2.2716098,KLa3(DyS3)2_gen_4547,6.0,0.0
MatterGen-base,formula_K4Br7_gen_6405_relaxed.cif,0.9983678,-2.9632504352855795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K4Br7_gen_6405_relaxed.cif,-1.3543481,K4Br7_gen_6405,3.6363636363636362,1.8719327529067271
MatterGen-base,formula_La2NdInO_gen_3389_relaxed.cif,0.0003087893,-7.185395282116149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2NdInO_gen_3389_relaxed.cif,-1.5719227,La2NdInO_gen_3389,4.8,3.919183588453085
MatterGen-base,formula_La2(SmY)7_gen_4557_relaxed.cif,-0.0002161488,-0.3511102886923014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2(SmY)7_gen_4557_relaxed.cif,0.020031765,La2(SmY)7_gen_4557,12.0,0.0
MatterGen-base,formula_La4Tb5HoEr2_gen_11320_relaxed.cif,-0.00024664775,-0.2491472490813332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La4Tb5HoEr2_gen_11320_relaxed.cif,0.023868456,La4Tb5HoEr2_gen_11320,11.5,0.7637626158259734
MatterGen-base,formula_Ir2Os2W_gen_1669_relaxed.cif,-0.0010951608,-1.810440485828317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_Ir2Os2W_gen_1669_relaxed.cif,-0.1513866,Ir2Os2W_gen_1669,12.0,0.0
MatterGen-base,formula_KRbTm2Br8_gen_9475_relaxed.cif,0.9980024,-0.0439263228067896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRbTm2Br8_gen_9475_relaxed.cif,-2.183129,KRbTm2Br8_gen_9475,2.4166666666666665,2.1392496088322392
MatterGen-base,formula_KPr2NdTe4_gen_3513_relaxed.cif,0.9960189,-4.683772706169852e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KPr2NdTe4_gen_3513_relaxed.cif,-1.6035435,KPr2NdTe4_gen_3513,6.0,0.0
MatterGen-base,formula_La2YGa2_gen_9312_relaxed.cif,0.00026466697,-7.073822720507628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2YGa2_gen_9312_relaxed.cif,-0.5192101,La2YGa2_gen_9312,3.0,1.8973665961010275
MatterGen-base,formula_KRbTlGa_gen_10904_relaxed.cif,-0.00035527349,-6.297096872167794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRbTlGa_gen_10904_relaxed.cif,-0.110596955,KRbTlGa_gen_10904,3.5,2.0615528128088303
MatterGen-base,formula_KRb2Hg7_gen_5628_relaxed.cif,-0.0011533201,-6.225913182533735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRb2Hg7_gen_5628_relaxed.cif,-0.26422366,KRb2Hg7_gen_5628,5.8,3.515679166249389
MatterGen-base,formula_InSnBr3_gen_1158_relaxed.cif,0.9999136,-0.5912034803087144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_InSnBr3_gen_1158_relaxed.cif,-0.7340368,InSnBr3_gen_1158,3.2,0.9797958971132713
MatterGen-base,formula_KBe2IrCl8_gen_3802_relaxed.cif,0.99844253,-1.37275566042584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KBe2IrCl8_gen_3802_relaxed.cif,-1.6073977,KBe2IrCl8_gen_3802,2.3333333333333335,1.9720265943665387
MatterGen-base,formula_K2LiSnCl5_gen_8396_relaxed.cif,1.0009327,-1.824553010694304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2LiSnCl5_gen_8396_relaxed.cif,-1.9755408,K2LiSnCl5_gen_8396,3.0555555555555554,2.344549760667688
MatterGen-base,formula_La2NdCd_gen_1799_relaxed.cif,-0.0005230978,-0.307733219220094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2NdCd_gen_1799_relaxed.cif,-0.15563168,La2NdCd_gen_1799,12.0,0.0
MatterGen-base,formula_KIn3Pb2_gen_4989_relaxed.cif,-0.00094940513,-0.3518001026124854,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KIn3Pb2_gen_4989_relaxed.cif,-0.13048601,KIn3Pb2_gen_4989,7.0,2.70801280154532
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MatterGen-base,formula_KTlPb4_gen_7952_relaxed.cif,0.0020063333,-6.854527147384279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTlPb4_gen_7952_relaxed.cif,-0.07962326,KTlPb4_gen_7952,7.666666666666667,2.357022603955158
MatterGen-base,formula_KFeGeO4_gen_11696_relaxed.cif,0.99973154,-0.5500217448044752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KFeGeO4_gen_11696_relaxed.cif,-1.961117,KFeGeO4_gen_11696,2.0,1.3093073414159542
MatterGen-base,formula_K3Rb5Hg2Au2O_gen_9584_relaxed.cif,0.0007389188,-4.983208492107633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Rb5Hg2Au2O_gen_9584_relaxed.cif,-0.50929296,K3Rb5Hg2Au2O_gen_9584,3.230769230769231,2.005908432370046
MatterGen-base,formula_InSb3Cl16_gen_10690_relaxed.cif,0.99973357,-0.1613729619115801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_InSb3Cl16_gen_10690_relaxed.cif,-1.3203477,InSb3Cl16_gen_10690,1.65,1.1521718621802912
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MatterGen-base,formula_K3NaO_gen_7372_relaxed.cif,0.0015616491,-1.7171225808934276e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3NaO_gen_7372_relaxed.cif,-0.6986588,K3NaO_gen_7372,4.8,3.919183588453085
MatterGen-base,formula_K2Li5Hg2I11_gen_10227_relaxed.cif,0.99784446,-0.0485972149444507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2Li5Hg2I11_gen_10227_relaxed.cif,-1.1054105,K2Li5Hg2I11_gen_10227,3.15,1.0136567466356645
MatterGen-base,formula_K3BiF7_gen_3899_relaxed.cif,1.0012561,-0.1948800344025737,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3BiF7_gen_3899_relaxed.cif,-2.8548477,K3BiF7_gen_3899,3.0,2.696799449852968
MatterGen-base,formula_KRbZnGa_gen_8229_relaxed.cif,-0.003457889,-0.0493446101733527,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRbZnGa_gen_8229_relaxed.cif,-0.11696583,KRbZnGa_gen_8229,4.5,1.5
MatterGen-base,formula_La2MgTl_gen_554_relaxed.cif,-0.00035987422,-0.0059468831763331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2MgTl_gen_554_relaxed.cif,-0.25875747,La2MgTl_gen_554,7.5,5.5
MatterGen-base,formula_K2BaCaP2_gen_11722_relaxed.cif,1.0003169,-1.4884461958187508e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2BaCaP2_gen_11722_relaxed.cif,-0.73514557,K2BaCaP2_gen_11722,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_KRb2Pb2Br7_gen_4735_relaxed.cif,0.9987173,-0.6116375222203368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRb2Pb2Br7_gen_4735_relaxed.cif,-1.6672087,KRb2Pb2Br7_gen_4735,3.5,1.9790570145063195
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MatterGen-base,formula_KMnHF6_gen_4240_relaxed.cif,0.9994923,-1.5981660266814883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KMnHF6_gen_4240_relaxed.cif,-2.557361,KMnHF6_gen_4240,2.3333333333333335,2.260776661041756
MatterGen-base,formula_KRb2ReBr8_gen_7426_relaxed.cif,0.9978031,-2.6924009095224863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRb2ReBr8_gen_7426_relaxed.cif,-1.3928493,KRb2ReBr8_gen_7426,3.5,3.068658773253661
MatterGen-base,formula_KTeO4_gen_167_relaxed.cif,0.999622,-0.3885490001586961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTeO4_gen_167_relaxed.cif,-1.4039015,KTeO4_gen_167,2.0,1.1547005383792515
MatterGen-base,formula_KHo2MgF10_gen_2077_relaxed.cif,1.0013989,-1.4322879669494537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KHo2MgF10_gen_2077_relaxed.cif,-3.8693907,KHo2MgF10_gen_2077,3.2857142857142856,2.403229120180103
MatterGen-base,formula_La4Pr3Tl2N3_gen_4524_relaxed.cif,-0.0017303228,-4.140730682680223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La4Pr3Tl2N3_gen_4524_relaxed.cif,-0.90649533,La4Pr3Tl2N3_gen_4524,2.5833333333333335,1.800848565414526
MatterGen-base,formula_La2Pd15Pb2_gen_3478_relaxed.cif,-0.000850033,-0.5294412306237074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2Pd15Pb2_gen_3478_relaxed.cif,-0.43749082,La2Pd15Pb2_gen_3478,8.31578947368421,1.3397812696166163
MatterGen-base,formula_K3RbAu_gen_9_relaxed.cif,-0.002423793,-0.5955187413587659,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3RbAu_gen_9_relaxed.cif,-0.27649102,K3RbAu_gen_9,2.6,1.7435595774162693
MatterGen-base,formula_KAg2Sn_gen_3565_relaxed.cif,0.0016873144,-1.072294973988138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KAg2Sn_gen_3565_relaxed.cif,-0.14530544,KAg2Sn_gen_3565,5.5,0.8660254037844386
MatterGen-base,formula_KLiCrF6_gen_1150_relaxed.cif,1.0012244,-0.0599029998668451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KLiCrF6_gen_1150_relaxed.cif,-2.929736,KLiCrF6_gen_1150,2.6666666666666665,1.9999999999999998
MatterGen-base,formula_KVZnSe3_gen_10908_relaxed.cif,0.998134,-5.3788790864931923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KVZnSe3_gen_10908_relaxed.cif,-0.94459784,KVZnSe3_gen_10908,4.166666666666667,1.4624940645653537
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MatterGen-base,formula_La3Tb2TmSe6_gen_2092_relaxed.cif,0.001911208,-6.322605078792059e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Tb2TmSe6_gen_2092_relaxed.cif,-2.0914469,La3Tb2TmSe6_gen_2092,6.0,0.0
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MatterGen-base,formula_IrF6_gen_6990_relaxed.cif,0.99155486,-0.4626717986888644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_IrF6_gen_6990_relaxed.cif,-1.7716213,IrF6_gen_6990,1.7142857142857142,1.7496355305594131
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MatterGen-base,formula_KCdIn_gen_10_relaxed.cif,-0.00296814,-5.662580385465409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KCdIn_gen_10_relaxed.cif,-0.18445165,KCdIn_gen_10,5.666666666666667,2.357022603955158
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MatterGen-base,formula_KCd3(AgCl3)4_gen_1598_relaxed.cif,1.0043637,-1.0652653974409326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KCd3(AgCl3)4_gen_1598_relaxed.cif,-1.1587031,KCd3(AgCl3)4_gen_1598,4.2,2.1354156504062622
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MatterGen-base,formula_K2F3_gen_1335_relaxed.cif,0.9991323,-0.5023587805021347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2F3_gen_1335_relaxed.cif,-2.5252745,K2F3_gen_1335,3.7,2.147091055358389
MatterGen-base,formula_K3RbIn(ReO4)2_gen_3031_relaxed.cif,0.99923205,-0.3431770515287444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3RbIn(ReO4)2_gen_3031_relaxed.cif,-2.0572214,K3RbIn(ReO4)2_gen_3031,2.1333333333333333,1.3097921802925665
MatterGen-base,formula_La3Nd5Au2_gen_9071_relaxed.cif,-0.000116903335,-5.93692831002588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Nd5Au2_gen_9071_relaxed.cif,-0.31353593,La3Nd5Au2_gen_9071,8.0,3.5777087639996634
MatterGen-base,formula_La2ErTmSb4_gen_5104_relaxed.cif,-0.00045597926,-5.98367401216658e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2ErTmSb4_gen_5104_relaxed.cif,-1.2641971,La2ErTmSb4_gen_5104,6.0,0.0
MatterGen-base,formula_KTl3Sn_gen_251_relaxed.cif,0.0018218532,-0.0208769059980982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTl3Sn_gen_251_relaxed.cif,-0.16170336,KTl3Sn_gen_251,6.8,4.621688003316537
MatterGen-base,formula_KTmMgTe3_gen_6156_relaxed.cif,0.9979652,-7.052587876207566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTmMgTe3_gen_6156_relaxed.cif,-1.3548956,KTmMgTe3_gen_6156,3.6666666666666665,1.5986105077709065
MatterGen-base,formula_La3PSe2_gen_6236_relaxed.cif,0.0006827414,-4.719967763958537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3PSe2_gen_6236_relaxed.cif,-2.0503044,La3PSe2_gen_6236,6.0,0.0
MatterGen-base,formula_K2BiI6_gen_7430_relaxed.cif,1.0004834,-0.5729041641231722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2BiI6_gen_7430_relaxed.cif,-0.8820772,K2BiI6_gen_7430,4.0,4.546060565661952
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MatterGen-base,formula_K2TbMn(CdTe3)2_gen_9292_relaxed.cif,0.9980531,-0.1189241540847389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2TbMn(CdTe3)2_gen_9292_relaxed.cif,-0.95467293,K2TbMn(CdTe3)2_gen_9292,4.166666666666667,1.4624940645653537
MatterGen-base,formula_KNd(GaBr3)2_gen_6777_relaxed.cif,0.99903595,-0.3868938778179908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KNd(GaBr3)2_gen_6777_relaxed.cif,-1.6507329,KNd(GaBr3)2_gen_6777,3.3,1.7916472867168916
MatterGen-base,formula_K4Na5_gen_8537_relaxed.cif,-0.0009841919,-1.6690065141769158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K4Na5_gen_8537_relaxed.cif,0.026237264,K4Na5_gen_8537,7.333333333333333,2.0548046676563256
MatterGen-base,formula_K2Li2BiO4_gen_9582_relaxed.cif,1.003162,-11.866899843550945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2Li2BiO4_gen_9582_relaxed.cif,-1.8425295,K2Li2BiO4_gen_9582,3.5555555555555554,1.640535895581489
MatterGen-base,formula_La3Pr2As2N3_gen_2328_relaxed.cif,0.9997263,-5.8876182352173624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Pr2As2N3_gen_2328_relaxed.cif,-1.4371495,La3Pr2As2N3_gen_2328,3.8,2.1354156504062622
MatterGen-base,formula_KBa(CeTe2)2_gen_11104_relaxed.cif,0.9980322,-9.201765996535993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KBa(CeTe2)2_gen_11104_relaxed.cif,-1.6366442,KBa(CeTe2)2_gen_11104,6.0,0.0
MatterGen-base,formula_KBa2Sr_gen_7131_relaxed.cif,-0.0026341528,-0.0454952525840449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KBa2Sr_gen_7131_relaxed.cif,-0.06072949,KBa2Sr_gen_7131,10.0,0.0
MatterGen-base,formula_K(TlIn)2_gen_1613_relaxed.cif,-0.0015513301,-0.530242164407099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K(TlIn)2_gen_1613_relaxed.cif,-0.12550317,K(TlIn)2_gen_1613,6.8,1.469693845669907
MatterGen-base,formula_K7CuO4_gen_10044_relaxed.cif,0.9977063,-0.7248278257917288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K7CuO4_gen_10044_relaxed.cif,-1.2739344,K7CuO4_gen_10044,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_La3Zn13Cu4_gen_3731_relaxed.cif,-0.0010156408,-7.377906050637012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Zn13Cu4_gen_3731_relaxed.cif,-0.28544962,La3Zn13Cu4_gen_3731,6.45,2.108909670896314
MatterGen-base,formula_KHgPb_gen_2634_relaxed.cif,-0.0028696246,-0.1393812339156119,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KHgPb_gen_2634_relaxed.cif,-0.23843023,KHgPb_gen_2634,5.666666666666667,1.699673171197595
MatterGen-base,formula_La3MgRu_gen_10789_relaxed.cif,-0.00065536797,-0.1525746406312003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3MgRu_gen_10789_relaxed.cif,-0.20524588,La3MgRu_gen_10789,4.0,2.5298221281347035
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MatterGen-base,formula_K3La3ZrS8_gen_1654_relaxed.cif,0.99874663,-7.209421813655647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3La3ZrS8_gen_1654_relaxed.cif,-2.119936,K3La3ZrS8_gen_1654,3.6,2.3323807579381204
MatterGen-base,formula_K3Rb4Hg_gen_3724_relaxed.cif,-0.003465142,-0.6996823598673425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Rb4Hg_gen_3724_relaxed.cif,-0.06874235,K3Rb4Hg_gen_3724,2.625,2.54644359843292
MatterGen-base,formula_K5Er3S8_gen_6426_relaxed.cif,1.0010629,-1.9287311813915105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K5Er3S8_gen_6426_relaxed.cif,-1.9717016,K5Er3S8_gen_6426,4.125,1.899835519196333
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MatterGen-base,formula_KTmCoF6_gen_9162_relaxed.cif,1.000791,-0.3872588669744212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTmCoF6_gen_9162_relaxed.cif,-3.489942,KTmCoF6_gen_9162,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_K3Ce(YTe3)2_gen_5117_relaxed.cif,0.99868894,-6.342553746052223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Ce(YTe3)2_gen_5117_relaxed.cif,-1.5295993,K3Ce(YTe3)2_gen_5117,4.5,1.5
MatterGen-base,formula_K2TlCd3Hg4_gen_2443_relaxed.cif,-0.0008983426,-0.1063466486173186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2TlCd3Hg4_gen_2443_relaxed.cif,-0.17216247,K2TlCd3Hg4_gen_2443,6.8,4.621688003316537
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MatterGen-base,formula_KRbAu_gen_5142_relaxed.cif,-0.0013899654,-0.0280445063885248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRbAu_gen_5142_relaxed.cif,-0.27886832,KRbAu_gen_5142,4.0,1.632993161855452
MatterGen-base,formula_KBaI3_gen_3745_relaxed.cif,0.9994658,-0.1876179531072515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KBaI3_gen_3745_relaxed.cif,-1.8363417,KBaI3_gen_3745,4.0,1.0954451150103321
MatterGen-base,formula_La3(TmGa)4_gen_9554_relaxed.cif,-0.00079643726,-0.1686987095873516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3(TmGa)4_gen_9554_relaxed.cif,-0.5025165,La3(TmGa)4_gen_9554,5.454545454545454,2.3879864611933996
MatterGen-base,formula_La2ZnCd_gen_9614_relaxed.cif,-0.00086325034,-9.07974483499448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2ZnCd_gen_9614_relaxed.cif,-0.33020762,La2ZnCd_gen_9614,8.0,0.0
MatterGen-base,formula_K2RuBrO5_gen_6313_relaxed.cif,0.9983283,-0.2684838845144116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2RuBrO5_gen_6313_relaxed.cif,-1.5417916,K2RuBrO5_gen_6313,2.111111111111111,1.7284832429004493
MatterGen-base,formula_KTaBr6_gen_5618_relaxed.cif,0.99915445,-1.5655527886479412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTaBr6_gen_5618_relaxed.cif,-1.4812366,KTaBr6_gen_5618,3.0,3.774917217635375
MatterGen-base,formula_La3Tb6Ho2Er_gen_4110_relaxed.cif,-0.00037468225,-0.3322212929170076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Tb6Ho2Er_gen_4110_relaxed.cif,0.02582024,La3Tb6Ho2Er_gen_4110,12.0,0.0
MatterGen-base,formula_La2AgSn3Pd4_gen_10533_relaxed.cif,-6.7420304e-05,-0.0173186083590361,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2AgSn3Pd4_gen_10533_relaxed.cif,-0.76253927,La2AgSn3Pd4_gen_10533,6.0,3.03315017762062
MatterGen-base,formula_K2Rb(BaSr)2_gen_6975_relaxed.cif,-0.0036787242,-7.134059145123077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2Rb(BaSr)2_gen_6975_relaxed.cif,-0.3239584,K2Rb(BaSr)2_gen_6975,12.0,0.0
MatterGen-base,formula_La3Ce_gen_7708_relaxed.cif,-0.0009899996,-7.363796533059416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3Ce_gen_7708_relaxed.cif,0.049330622,La3Ce_gen_7708,12.0,0.0
MatterGen-base,formula_La2EuY_gen_9917_relaxed.cif,-0.0013542399,-7.109011798419295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2EuY_gen_9917_relaxed.cif,0.0066934377,La2EuY_gen_9917,12.0,0.0
MatterGen-base,formula_KH3_gen_2396_relaxed.cif,1.0003725,-1.2349650539845838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KH3_gen_2396_relaxed.cif,-0.19389993,KH3_gen_2396,3.0,2.0
MatterGen-base,formula_KTbSe2_gen_4542_relaxed.cif,1.0002772,-0.0354605074245848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KTbSe2_gen_4542_relaxed.cif,-1.9186912,KTbSe2_gen_4542,4.5,1.5
MatterGen-base,formula_La2ErTmS4_gen_8163_relaxed.cif,-0.00028818846,-9.70775264789918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2ErTmS4_gen_8163_relaxed.cif,-2.3052566,La2ErTmS4_gen_8163,6.0,0.0
MatterGen-base,formula_K2SrCeTe4_gen_5900_relaxed.cif,0.9982524,-0.7201706349203685,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2SrCeTe4_gen_5900_relaxed.cif,-1.5230172,K2SrCeTe4_gen_5900,4.5,2.1213203435596424
MatterGen-base,formula_KZrNiS3_gen_1676_relaxed.cif,0.0006172061,-1.2790978834688316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KZrNiS3_gen_1676_relaxed.cif,-1.49302,KZrNiS3_gen_1676,4.0,2.0
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MatterGen-base,formula_La11Pr3ZnPd5_gen_4444_relaxed.cif,-0.00041903928,-0.0067070259707687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La11Pr3ZnPd5_gen_4444_relaxed.cif,-0.42864645,La11Pr3ZnPd5_gen_4444,3.05,1.6575584454250776
MatterGen-base,formula_K3Na7Ca_gen_11944_relaxed.cif,-0.00312965,-0.0170032062634707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3Na7Ca_gen_11944_relaxed.cif,0.039039448,K3Na7Ca_gen_11944,8.0,3.8376128944009875
MatterGen-base,formula_KGaGe2Au3_gen_5905_relaxed.cif,-0.00027763844,-0.4870446274150392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KGaGe2Au3_gen_5905_relaxed.cif,-0.18627685,KGaGe2Au3_gen_5905,6.142857142857143,3.440455593940656
MatterGen-base,formula_Ir5Pt_gen_9790_relaxed.cif,-0.00066655874,-5.513859956442881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_Ir5Pt_gen_9790_relaxed.cif,0.013464153,Ir5Pt_gen_9790,12.0,0.0
MatterGen-base,formula_La2AgAu2S7_gen_7802_relaxed.cif,1.0004832,-0.0240209327260844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La2AgAu2S7_gen_7802_relaxed.cif,-1.2290523,La2AgAu2S7_gen_7802,2.75,2.0052015692526606
MatterGen-base,formula_KSrCu4F12_gen_7197_relaxed.cif,-0.0018379539,-1.0597565415391585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KSrCu4F12_gen_7197_relaxed.cif,-2.4105282,KSrCu4F12_gen_7197,4.0,3.265986323710904
MatterGen-base,formula_K3RbIr2O9_gen_9467_relaxed.cif,-0.0022009984,1.5494154967786466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K3RbIr2O9_gen_9467_relaxed.cif,-1.4585954,K3RbIr2O9_gen_9467,3.6,3.49857113690718
MatterGen-base,formula_La3S4N_gen_10381_relaxed.cif,0.64089274,-1.370904746774579e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La3S4N_gen_10381_relaxed.cif,-2.2329934,La3S4N_gen_10381,3.125,2.315032397181517
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MatterGen-base,formula_La13Ga2Rh5_gen_9265_relaxed.cif,-0.00067460164,-4.7360234834500443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_La13Ga2Rh5_gen_9265_relaxed.cif,-0.5618415,La13Ga2Rh5_gen_9265,2.5,1.396424004376894
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MatterGen-base,formula_KRbNiAs_gen_8389_relaxed.cif,-0.00050184503,-0.0356781389928767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRbNiAs_gen_8389_relaxed.cif,-0.290731,KRbNiAs_gen_8389,4.5,1.5
MatterGen-base,formula_K2Co2Pb3Cl13_gen_5473_relaxed.cif,1.0005507,-0.112135684095986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2Co2Pb3Cl13_gen_5473_relaxed.cif,-1.5638672,K2Co2Pb3Cl13_gen_5473,2.6,1.8275666882497068
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MatterGen-base,formula_KRb2I2_gen_10107_relaxed.cif,0.9973093,-0.6398783230218855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KRb2I2_gen_10107_relaxed.cif,-1.3918858,KRb2I2_gen_10107,3.2,1.5999999999999999
MatterGen-base,formula_K2Cd2InAu_gen_4025_relaxed.cif,-0.004045695,-0.6840869320533824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_K2Cd2InAu_gen_4025_relaxed.cif,-0.2345176,K2Cd2InAu_gen_4025,5.666666666666667,2.357022603955158
MatterGen-base,formula_KBAu2_gen_4297_relaxed.cif,0.00051252916,-0.0365895033035979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_KBAu2_gen_4297_relaxed.cif,0.016997263,KBAu2_gen_4297,4.5,5.5677643628300215
MatterGen-base,formula_IrRuW2_gen_11296_relaxed.cif,-0.0011966266,-6.804037244165897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part1/formula_IrRuW2_gen_11296_relaxed.cif,-0.20417216,IrRuW2_gen_11296,12.0,0.0
MatterGen-base,formula_Nd2Sm3(DyHo)2_gen_5413_relaxed.cif,-0.0004681833,-0.3750220082819389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Sm3(DyHo)2_gen_5413_relaxed.cif,0.018734768,Nd2Sm3(DyHo)2_gen_5413,12.0,0.0
MatterGen-base,formula_NaTl(HgI3)2_gen_2979_relaxed.cif,0.99793625,-0.4204309843581457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTl(HgI3)2_gen_2979_relaxed.cif,-0.73117363,NaTl(HgI3)2_gen_2979,2.4,1.9595917942265424
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MatterGen-base,formula_NdDyRh2_gen_1872_relaxed.cif,-0.0011984371,-0.6514112946330498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdDyRh2_gen_1872_relaxed.cif,-0.8021363,NdDyRh2_gen_1872,8.0,0.0
MatterGen-base,formula_NdScIn2_gen_10644_relaxed.cif,0.0007116981,-0.8427850291633774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdScIn2_gen_10644_relaxed.cif,-0.46041852,NdScIn2_gen_10644,5.75,0.82915619758885
MatterGen-base,formula_Pb3S4Br2O11_gen_1302_relaxed.cif,0.9997467,-0.423684487188655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pb3S4Br2O11_gen_1302_relaxed.cif,-1.7082739,Pb3S4Br2O11_gen_1302,1.7,0.9539392014169455
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MatterGen-base,formula_Pr2NdErSe5_gen_9096_relaxed.cif,1.0001705,-0.325380720209881,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2NdErSe5_gen_9096_relaxed.cif,-2.132663,Pr2NdErSe5_gen_9096,4.555555555555555,1.7069212773041353
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MatterGen-base,formula_NdMgPb_gen_9485_relaxed.cif,0.00023238733,-6.685438970641754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdMgPb_gen_9485_relaxed.cif,-0.43853137,NdMgPb_gen_9485,6.333333333333333,1.247219128924647
MatterGen-base,formula_OsRu2O7_gen_10054_relaxed.cif,-0.0036655143,-3.0367282225402416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_OsRu2O7_gen_10054_relaxed.cif,-1.2880667,OsRu2O7_gen_10054,2.8,1.3266499161421599
MatterGen-base,formula_NbSe2_gen_3238_relaxed.cif,0.0006842017,-1.2262141104912098e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbSe2_gen_3238_relaxed.cif,-0.8798337,NbSe2_gen_3238,4.0,1.4142135623730951
MatterGen-base,formula_NdSm(InPd)2_gen_9609_relaxed.cif,0.0003747344,-1.1836956379644723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSm(InPd)2_gen_9609_relaxed.cif,-0.70700145,NdSm(InPd)2_gen_9609,6.666666666666667,5.185449728701348
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MatterGen-base,formula_NaPrAs2Pd5_gen_7030_relaxed.cif,-0.0011503063,7.548145279674375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaPrAs2Pd5_gen_7030_relaxed.cif,-0.5944288,NaPrAs2Pd5_gen_7030,6.222222222222222,4.916588197741686
MatterGen-base,formula_Nd2GaCu2_gen_1372_relaxed.cif,-0.00018906966,-0.0618242859041611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2GaCu2_gen_1372_relaxed.cif,-0.36885905,Nd2GaCu2_gen_1372,5.4,3.49857113690718
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MatterGen-base,formula_Pr2TiPd7_gen_2429_relaxed.cif,-0.00047609955,-8.022127956046249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2TiPd7_gen_2429_relaxed.cif,-0.7342807,Pr2TiPd7_gen_2429,6.4,1.3564659966250536
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MatterGen-base,formula_NaBi_gen_11933_relaxed.cif,-0.0042931065,-6.363372265549063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaBi_gen_11933_relaxed.cif,-0.29015502,NaBi_gen_11933,12.0,0.0
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MatterGen-base,formula_NdAgSnHg_gen_3561_relaxed.cif,0.00050894544,-0.991522185709613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdAgSnHg_gen_3561_relaxed.cif,-0.43063992,NdAgSnHg_gen_3561,8.0,0.0
MatterGen-base,formula_NaSm3Se5_gen_5590_relaxed.cif,0.99904263,-3.86141264939657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSm3Se5_gen_5590_relaxed.cif,-1.9756893,NaSm3Se5_gen_5590,5.166666666666667,0.8333333333333334
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MatterGen-base,formula_PbIO4_gen_3263_relaxed.cif,0.99741745,-0.7789638781007363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PbIO4_gen_3263_relaxed.cif,-1.0790238,PbIO4_gen_3263,1.8333333333333333,1.0671873729054748
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MatterGen-base,formula_NbGaFe2_gen_11482_relaxed.cif,0.0012975335,-1.4534085570773804e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbGaFe2_gen_11482_relaxed.cif,-0.24406722,NbGaFe2_gen_11482,8.0,0.0
MatterGen-base,formula_NaEu2Pt_gen_3776_relaxed.cif,-0.0016907156,-7.859945863368052e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaEu2Pt_gen_3776_relaxed.cif,-0.45586714,NaEu2Pt_gen_3776,8.0,0.0
MatterGen-base,formula_NdAlCu2_gen_2520_relaxed.cif,0.00015805662,-9.93414202535202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdAlCu2_gen_2520_relaxed.cif,-0.37466514,NdAlCu2_gen_2520,6.5,0.8660254037844386
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MatterGen-base,formula_NdSm4Dy6Tm_gen_8426_relaxed.cif,-0.0006553754,-0.3832495131363189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSm4Dy6Tm_gen_8426_relaxed.cif,0.018664971,NdSm4Dy6Tm_gen_8426,12.0,0.0
MatterGen-base,formula_Ni3Sn2Pd3_gen_8341_relaxed.cif,0.0014668033,-1.0576277311126896e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Ni3Sn2Pd3_gen_8341_relaxed.cif,-0.34433752,Ni3Sn2Pd3_gen_8341,12.0,0.0
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MatterGen-base,formula_NaSrInAu_gen_3329_relaxed.cif,-0.0016138628,-8.334631014668106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSrInAu_gen_3329_relaxed.cif,-0.43667915,NaSrInAu_gen_3329,8.0,0.0
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MatterGen-base,formula_NaTl2SbBr6_gen_3491_relaxed.cif,0.9983194,-0.1315650906969425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTl2SbBr6_gen_3491_relaxed.cif,-1.219665,NaTl2SbBr6_gen_3491,3.6,1.9595917942265426
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MatterGen-base,formula_NaLi(SnI3)2_gen_6981_relaxed.cif,0.9984554,-0.4752487255558908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLi(SnI3)2_gen_6981_relaxed.cif,-0.8697338,NaLi(SnI3)2_gen_6981,4.2,1.6613247725836149
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MatterGen-base,formula_Nd2InAg6_gen_6282_relaxed.cif,0.00060660765,-0.086864439202979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2InAg6_gen_6282_relaxed.cif,-0.288522,Nd2InAg6_gen_6282,6.0,1.632993161855452
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MatterGen-base,formula_NaPr2Dy_gen_6484_relaxed.cif,-0.00022277609,-7.012403825390819e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaPr2Dy_gen_6484_relaxed.cif,0.041270494,NaPr2Dy_gen_6484,12.0,0.0
MatterGen-base,formula_Nb6HC2_gen_7280_relaxed.cif,0.0001279898,-8.934752387660038e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb6HC2_gen_7280_relaxed.cif,-0.38417327,Nb6HC2_gen_7280,3.7777777777777777,1.547598697464902
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MatterGen-base,formula_NdHoAu2_gen_3643_relaxed.cif,-0.0003778264,-0.5889026826655329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdHoAu2_gen_3643_relaxed.cif,-0.83572173,NdHoAu2_gen_3643,8.0,0.0
MatterGen-base,formula_NaGeF6_gen_9561_relaxed.cif,1.0027323,-0.4962043159143747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaGeF6_gen_9561_relaxed.cif,-2.8639443,NaGeF6_gen_9561,2.25,2.165063509461097
MatterGen-base,formula_Nd2RuBr_gen_1359_relaxed.cif,-0.00066074356,-4.457871271930682e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2RuBr_gen_1359_relaxed.cif,-0.9868401,Nd2RuBr_gen_1359,4.5,1.5
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MatterGen-base,formula_NaEuHgSb_gen_662_relaxed.cif,0.0015856847,-7.086759733355967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaEuHgSb_gen_662_relaxed.cif,-0.6522,NaEuHgSb_gen_662,8.0,0.0
MatterGen-base,formula_Pr2SmHo6ErMg2_gen_7345_relaxed.cif,-0.0011534542,-7.686472770131446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2SmHo6ErMg2_gen_7345_relaxed.cif,0.005385712,Pr2SmHo6ErMg2_gen_7345,12.0,0.0
MatterGen-base,formula_NaCa8SbO10_gen_771_relaxed.cif,0.9991065,-0.2363786882289615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCa8SbO10_gen_771_relaxed.cif,-3.0261316,NaCa8SbO10_gen_771,4.65,1.7399712641305316
MatterGen-base,formula_NaTiSn2_gen_3677_relaxed.cif,0.00018031523,-1.3993546167284543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTiSn2_gen_3677_relaxed.cif,-0.22421122,NaTiSn2_gen_3677,10.0,2.0
MatterGen-base,formula_Nd5Dy6Ho_gen_7960_relaxed.cif,-0.00036085397,-6.472895918457538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd5Dy6Ho_gen_7960_relaxed.cif,0.027820721,Nd5Dy6Ho_gen_7960,10.75,1.7380544678845176
MatterGen-base,formula_NaGa2SnAu_gen_769_relaxed.cif,-0.00053921714,-0.0287142799309484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaGa2SnAu_gen_769_relaxed.cif,-0.26917946,NaGa2SnAu_gen_769,6.0,3.03315017762062
MatterGen-base,formula_NbFeNi4_gen_3477_relaxed.cif,0.0004531406,-0.0415273068452999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbFeNi4_gen_3477_relaxed.cif,-0.20897529,NbFeNi4_gen_3477,12.0,0.0
MatterGen-base,formula_NdSi3Pd_gen_6607_relaxed.cif,0.000325799,-0.0230388422121559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSi3Pd_gen_6607_relaxed.cif,-0.71151173,NdSi3Pd_gen_6607,5.4,3.878143885933063
MatterGen-base,formula_NaZn2F6_gen_7427_relaxed.cif,1.0010208,-0.0299390714695853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaZn2F6_gen_7427_relaxed.cif,-2.5252368,NaZn2F6_gen_7427,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_NaSeF3_gen_1258_relaxed.cif,0.9994801,-0.4957432043140722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSeF3_gen_1258_relaxed.cif,-2.3232672,NaSeF3_gen_1258,2.3,1.6155494421403513
MatterGen-base,formula_OsPd3_gen_3343_relaxed.cif,-0.0002806522,-5.972664971510232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_OsPd3_gen_3343_relaxed.cif,0.071729526,OsPd3_gen_3343,12.0,0.0
MatterGen-base,formula_NdTmTe2_gen_2749_relaxed.cif,0.00033834204,-0.1012405663968564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdTmTe2_gen_2749_relaxed.cif,-1.4958413,NdTmTe2_gen_2749,6.0,0.0
MatterGen-base,formula_NaTl2Au_gen_8449_relaxed.cif,-0.0003713891,-0.2335491968555764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTl2Au_gen_8449_relaxed.cif,-0.15554722,NaTl2Au_gen_8449,6.25,3.112474899497183
MatterGen-base,formula_NbVW2_gen_11302_relaxed.cif,0.0015418902,-4.890973377186256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbVW2_gen_11302_relaxed.cif,-0.088657364,NbVW2_gen_11302,8.0,0.0
MatterGen-base,formula_Nd2Tm3Pd2_gen_10442_relaxed.cif,-6.619841e-06,-7.669361804935452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Tm3Pd2_gen_10442_relaxed.cif,-0.55674434,Nd2Tm3Pd2_gen_10442,3.4285714285714284,1.178030178747903
MatterGen-base,formula_Nd2Sn3Rh4Au_gen_3027_relaxed.cif,0.00015518814,-0.2663237539133977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Sn3Rh4Au_gen_3027_relaxed.cif,-0.68906593,Nd2Sn3Rh4Au_gen_3027,5.2,1.469693845669907
MatterGen-base,formula_Pr2Ge4Pt3Au_gen_8012_relaxed.cif,0.0003284663,-0.0176489544580277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Ge4Pt3Au_gen_8012_relaxed.cif,-0.8378924,Pr2Ge4Pt3Au_gen_8012,6.8,4.621688003316537
MatterGen-base,formula_NaLi2Mg_gen_3119_relaxed.cif,-0.002297826,-0.8133213853119219,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLi2Mg_gen_3119_relaxed.cif,0.007814005,NaLi2Mg_gen_3119,10.0,2.0
MatterGen-base,formula_NaMg6Pb13_gen_2932_relaxed.cif,-0.0029332265,-5.998439638227294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaMg6Pb13_gen_2932_relaxed.cif,-0.009377673,NaMg6Pb13_gen_2932,11.7,0.6403124237432849
MatterGen-base,formula_Nd2SmY4Sc_gen_11111_relaxed.cif,-0.0011119209,-0.7389063930858651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2SmY4Sc_gen_11111_relaxed.cif,0.02011761,Nd2SmY4Sc_gen_11111,12.0,0.0
MatterGen-base,formula_NaAgF2_gen_11332_relaxed.cif,1.0012357,-0.1742334311027865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaAgF2_gen_11332_relaxed.cif,-2.1157427,NaAgF2_gen_11332,4.416666666666667,1.7057907908715602
MatterGen-base,formula_Pr(Ni2Sn3)2_gen_5180_relaxed.cif,0.00058558583,-7.237799805324508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr(Ni2Sn3)2_gen_5180_relaxed.cif,-0.35755268,Pr(Ni2Sn3)2_gen_5180,6.181818181818182,2.6222191094283556
MatterGen-base,formula_NaLi3(SnS2)4_gen_7937_relaxed.cif,1.000492,-0.3292523519717896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLi3(SnS2)4_gen_7937_relaxed.cif,-1.029171,NaLi3(SnS2)4_gen_7937,3.375,0.5994789404140899
MatterGen-base,formula_Pb4W2O11F_gen_886_relaxed.cif,0.99924016,-0.3437339363548634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pb4W2O11F_gen_886_relaxed.cif,-1.8794993,Pb4W2O11F_gen_886,1.8888888888888888,1.2422599874998832
MatterGen-base,formula_NdTmScTl_gen_5326_relaxed.cif,-0.00036271662,2.090693904326856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdTmScTl_gen_5326_relaxed.cif,-0.17102656,NdTmScTl_gen_5326,12.0,0.0
MatterGen-base,formula_Nd3ErSb2_gen_6281_relaxed.cif,-0.00095270947,-0.3328914902666383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3ErSb2_gen_6281_relaxed.cif,-0.89882636,Nd3ErSb2_gen_6281,7.333333333333333,1.699673171197595
MatterGen-base,formula_NbRh3_gen_6498_relaxed.cif,-0.0019027293,-6.99375222355574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbRh3_gen_6498_relaxed.cif,-0.48757336,NbRh3_gen_6498,12.0,0.0
MatterGen-base,formula_Pr2SnI_gen_2794_relaxed.cif,9.942055e-05,-5.46188758474203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2SnI_gen_2794_relaxed.cif,-1.0729601,Pr2SnI_gen_2794,5.625,0.6959705453537527
MatterGen-base,formula_NdAl2Ni_gen_1728_relaxed.cif,-0.00012392923,-1.3114226208013614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdAl2Ni_gen_1728_relaxed.cif,-0.5906419,NdAl2Ni_gen_1728,5.25,1.299038105676658
MatterGen-base,formula_NdSm5(Er2Tm)2_gen_4076_relaxed.cif,-0.00048084557,-0.5011610840676696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSm5(Er2Tm)2_gen_4076_relaxed.cif,0.040443078,NdSm5(Er2Tm)2_gen_4076,8.0,4.242640687119285
MatterGen-base,formula_Pr2(Ho2Hg)3_gen_9653_relaxed.cif,-0.0015180297,-7.204013053257757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2(Ho2Hg)3_gen_9653_relaxed.cif,-0.29305172,Pr2(Ho2Hg)3_gen_9653,4.0,2.0
MatterGen-base,formula_Pr2InPb_gen_3698_relaxed.cif,-0.00024601072,-0.5404447170715329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2InPb_gen_3698_relaxed.cif,-0.54596156,Pr2InPb_gen_3698,12.0,0.0
MatterGen-base,formula_PdPt2Au_gen_3607_relaxed.cif,4.2639673e-05,2.8470506308279493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PdPt2Au_gen_3607_relaxed.cif,-0.037672654,PdPt2Au_gen_3607,12.0,0.0
MatterGen-base,formula_Pr2CdFe2_gen_1228_relaxed.cif,-0.0010278039,-8.62888242352014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2CdFe2_gen_1228_relaxed.cif,-0.06409421,Pr2CdFe2_gen_1228,3.6,1.9595917942265426
MatterGen-base,formula_NaTbAu4_gen_1970_relaxed.cif,-0.0019022264,-1.126937968097094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTbAu4_gen_1970_relaxed.cif,-0.5471725,NaTbAu4_gen_1970,9.333333333333334,4.714045207910316
MatterGen-base,formula_NaZnSiAs2_gen_11057_relaxed.cif,0.9964311,-8.234672329238074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaZnSiAs2_gen_11057_relaxed.cif,-0.28339523,NaZnSiAs2_gen_11057,3.2,0.39999999999999997
MatterGen-base,formula_Nd3(CoSn)2_gen_1407_relaxed.cif,0.00011917949,-8.409126194969236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3(CoSn)2_gen_1407_relaxed.cif,-0.43917513,Nd3(CoSn)2_gen_1407,3.7142857142857144,2.657296462534039
MatterGen-base,formula_PHCl6_gen_9295_relaxed.cif,1.0005665,-0.436749021845405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PHCl6_gen_9295_relaxed.cif,-1.0246041,PHCl6_gen_9295,1.5,1.3228756555322954
MatterGen-base,formula_Nd2SnAuSe5_gen_9048_relaxed.cif,0.9988977,-0.0293300197646379,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2SnAuSe5_gen_9048_relaxed.cif,-1.3728011,Nd2SnAuSe5_gen_9048,2.5555555555555554,1.8625616238044678
MatterGen-base,formula_Nd5NiAg_gen_2454_relaxed.cif,0.0007165931,-0.0213892882025927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd5NiAg_gen_2454_relaxed.cif,-0.1408731,Nd5NiAg_gen_2454,3.0,2.2677868380553634
MatterGen-base,formula_NaMn(CuS2)2_gen_741_relaxed.cif,1.0035788,-0.0830353450961954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaMn(CuS2)2_gen_741_relaxed.cif,-0.7388376,NaMn(CuS2)2_gen_741,3.5,0.5
MatterGen-base,formula_Pr2TeN_gen_4653_relaxed.cif,0.99713206,-8.593383159123412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2TeN_gen_4653_relaxed.cif,-1.4620069,Pr2TeN_gen_4653,3.25,1.479019945774904
MatterGen-base,formula_Nd2Sm3Dy4Y3_gen_11382_relaxed.cif,-0.00083713233,-0.3036745400215875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Sm3Dy4Y3_gen_11382_relaxed.cif,0.02020298,Nd2Sm3Dy4Y3_gen_11382,12.0,0.0
MatterGen-base,formula_NaCd5_gen_5561_relaxed.cif,-0.0019648299,-0.433991926815286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCd5_gen_5561_relaxed.cif,-0.09629696,NaCd5_gen_5561,8.0,3.0550504633038935
MatterGen-base,formula_Ni(AsS4)2_gen_8839_relaxed.cif,0.02829205,-0.1306792180339694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Ni(AsS4)2_gen_8839_relaxed.cif,-0.5288799,Ni(AsS4)2_gen_8839,1.8181818181818181,1.4024771473219555
MatterGen-base,formula_Pr2AlGa_gen_10546_relaxed.cif,-0.0004905686,-0.6700271002440231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2AlGa_gen_10546_relaxed.cif,-0.44080958,Pr2AlGa_gen_10546,8.0,0.0
MatterGen-base,formula_NaErPbF6_gen_5299_relaxed.cif,1.0019768,-0.939774740088608,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaErPbF6_gen_5299_relaxed.cif,-3.54849,NaErPbF6_gen_5299,2.6666666666666665,2.357022603955158
MatterGen-base,formula_Nd4Sm5Sb3Te4_gen_10820_relaxed.cif,0.00010142848,-0.0873721422932952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4Sm5Sb3Te4_gen_10820_relaxed.cif,-1.2406193,Nd4Sm5Sb3Te4_gen_10820,7.4375,1.6571341979453564
MatterGen-base,formula_NaLi2LaAs2_gen_11957_relaxed.cif,0.0007227324,-1.195717794505248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLi2LaAs2_gen_11957_relaxed.cif,-0.9456284,NaLi2LaAs2_gen_11957,5.0,1.4142135623730951
MatterGen-base,formula_NbNiAs_gen_7627_relaxed.cif,-0.00042192638,-1.3531614594222414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbNiAs_gen_7627_relaxed.cif,-0.565562,NbNiAs_gen_7627,6.0,2.8284271247461903
MatterGen-base,formula_Ni(RhSe3)2_gen_5417_relaxed.cif,-0.00013091415,-2.206255276860776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Ni(RhSe3)2_gen_5417_relaxed.cif,-0.50563025,Ni(RhSe3)2_gen_5417,4.222222222222222,1.314684396244359
MatterGen-base,formula_Nd3Hg2Pb_gen_9810_relaxed.cif,-0.0010983944,-5.0467834486585136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Hg2Pb_gen_9810_relaxed.cif,-0.5106945,Nd3Hg2Pb_gen_9810,8.666666666666666,1.4907119849998596
MatterGen-base,formula_Pr2Al4ZnAg3_gen_3457_relaxed.cif,-0.00027819723,-0.0242321335756231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Al4ZnAg3_gen_3457_relaxed.cif,-0.39133108,Pr2Al4ZnAg3_gen_3457,6.8,4.621688003316537
MatterGen-base,formula_NaHg2SI_gen_2703_relaxed.cif,-0.0013510026,-0.5766777169114423,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaHg2SI_gen_2703_relaxed.cif,-0.6406177,NaHg2SI_gen_2703,2.8,0.9797958971132712
MatterGen-base,formula_Pr2Sb2Pd_gen_5498_relaxed.cif,-0.0012893453,-2.4791574265970176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Sb2Pd_gen_5498_relaxed.cif,-1.1908802,Pr2Sb2Pd_gen_5498,6.2,2.7129319932501077
MatterGen-base,formula_Nd5ErTl6_gen_2812_relaxed.cif,6.235391e-05,-5.1707574024920244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd5ErTl6_gen_2812_relaxed.cif,-0.3686736,Nd5ErTl6_gen_2812,8.0,0.0
MatterGen-base,formula_Nb4Sn3O3F_gen_8714_relaxed.cif,-0.0012009963,-1.1012665744813075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb4Sn3O3F_gen_8714_relaxed.cif,-1.5538588,Nb4Sn3O3F_gen_8714,3.0,1.4770978917519928
MatterGen-base,formula_Pd(AuBr2)2_gen_10072_relaxed.cif,0.9983026,-0.1126511431299221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pd(AuBr2)2_gen_10072_relaxed.cif,-0.44238064,Pd(AuBr2)2_gen_10072,2.2857142857142856,0.6998542122237653
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MatterGen-base,formula_NaGa3Au_gen_6219_relaxed.cif,-0.00227141,-1.2994889728524366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaGa3Au_gen_6219_relaxed.cif,-0.23233274,NaGa3Au_gen_6219,6.8,4.621688003316537
MatterGen-base,formula_NbInCo2_gen_3984_relaxed.cif,-0.00072088465,-8.788785552821467e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbInCo2_gen_3984_relaxed.cif,-0.09483514,NbInCo2_gen_3984,9.0,0.7071067811865476
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MatterGen-base,formula_Nd12Tl2Cd3Sn_gen_3779_relaxed.cif,0.0006701052,-0.0061964465146211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd12Tl2Cd3Sn_gen_3779_relaxed.cif,-0.29312494,Nd12Tl2Cd3Sn_gen_3779,3.888888888888889,1.6960375024970828
MatterGen-base,formula_Nd2Sm3Er6Mg_gen_11445_relaxed.cif,-0.0012647435,-0.7351273336890657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Sm3Er6Mg_gen_11445_relaxed.cif,0.010553673,Nd2Sm3Er6Mg_gen_11445,12.0,0.0
MatterGen-base,formula_NbRuSe4_gen_1057_relaxed.cif,0.00048664957,-4.581492621285315,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbRuSe4_gen_1057_relaxed.cif,-0.94795406,NbRuSe4_gen_1057,4.0,1.4142135623730951
MatterGen-base,formula_NdIn5_gen_692_relaxed.cif,0.00047972053,-0.5042229938564544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdIn5_gen_692_relaxed.cif,-0.3314848,NdIn5_gen_692,10.0,1.8257418583505538
MatterGen-base,formula_NdHgPd3_gen_10269_relaxed.cif,0.0004032664,-3.1086585684546216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdHgPd3_gen_10269_relaxed.cif,-0.55203557,NdHgPd3_gen_10269,8.4,1.9595917942265426
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MatterGen-base,formula_NaSrEu2_gen_6233_relaxed.cif,-0.0019820407,-4.583802852690888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSrEu2_gen_6233_relaxed.cif,0.007948086,NaSrEu2_gen_6233,12.0,0.0
MatterGen-base,formula_Nd4S3Br5_gen_5339_relaxed.cif,0.99900484,-0.2460285026971204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4S3Br5_gen_5339_relaxed.cif,-2.2514863,Nd4S3Br5_gen_5339,2.75,0.5951190357119042
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MatterGen-base,formula_O2F_gen_11959_relaxed.cif,1.0038283,-1.9136708505712048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_O2F_gen_11959_relaxed.cif,-0.34881347,O2F_gen_11959,1.0,0.0
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MatterGen-base,formula_Nd2Zn3_gen_863_relaxed.cif,-0.0010004416,-0.747198987199529,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Zn3_gen_863_relaxed.cif,-0.3595454,Nd2Zn3_gen_863,4.4,1.3564659966250536
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MatterGen-base,formula_NaYOF2_gen_11661_relaxed.cif,1.001957,-1.465413147336022e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaYOF2_gen_11661_relaxed.cif,-3.6797223,NaYOF2_gen_11661,4.0,1.0954451150103321
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MatterGen-base,formula_Pr2Ag3Sn_gen_3574_relaxed.cif,6.6857785e-05,-0.899956758382992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Ag3Sn_gen_3574_relaxed.cif,-0.43401033,Pr2Ag3Sn_gen_3574,6.666666666666667,5.185449728701348
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MatterGen-base,formula_NdAlSi_gen_3163_relaxed.cif,0.00035195425,-0.4390582371931522,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdAlSi_gen_3163_relaxed.cif,-0.56364644,NdAlSi_gen_3163,4.5,2.254624876411447
MatterGen-base,formula_NaTlRh2C_gen_3832_relaxed.cif,-0.0002303794,-1.5327321469157111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTlRh2C_gen_3832_relaxed.cif,-0.024233744,NaTlRh2C_gen_3832,4.4,3.8781438859330635
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MatterGen-base,formula_Nd2Sm3ErS6_gen_7563_relaxed.cif,-0.0011005476,-1.188775685132479e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Sm3ErS6_gen_7563_relaxed.cif,-2.2533076,Nd2Sm3ErS6_gen_7563,6.0,0.0
MatterGen-base,formula_NaSrTl6_gen_652_relaxed.cif,-0.00081979483,8.847498192202878e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSrTl6_gen_652_relaxed.cif,-0.18460615,NaSrTl6_gen_652,12.0,0.0
MatterGen-base,formula_Nd3HoErSc_gen_3896_relaxed.cif,-0.0006079413,-0.1533036887223505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3HoErSc_gen_3896_relaxed.cif,0.016109034,Nd3HoErSc_gen_3896,11.5,1.118033988749895
MatterGen-base,formula_Nd2PdRh_gen_11231_relaxed.cif,-0.0005453415,-1.0752421083492925,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2PdRh_gen_11231_relaxed.cif,-0.7150179,Nd2PdRh_gen_11231,8.0,0.0
MatterGen-base,formula_Nd7Sm2Cd_gen_8276_relaxed.cif,-0.00076267123,-0.1198545321227788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd7Sm2Cd_gen_8276_relaxed.cif,-0.041946918,Nd7Sm2Cd_gen_8276,12.0,0.0
MatterGen-base,formula_Nd(SmIr)2_gen_363_relaxed.cif,-1.899898e-06,-5.743024797002193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd(SmIr)2_gen_363_relaxed.cif,-0.6815841,Nd(SmIr)2_gen_363,5.6,1.624807680927192
MatterGen-base,formula_Na_gen_6896_relaxed.cif,-0.0039665513,-1.7576035578494257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Na_gen_6896_relaxed.cif,0.04714699,Na_gen_6896,4.5,4.330127018922194
MatterGen-base,formula_NaAgSe_gen_1881_relaxed.cif,0.9994997,-0.1746406372505552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaAgSe_gen_1881_relaxed.cif,-0.68264616,NaAgSe_gen_1881,4.833333333333333,1.7716909687891083
MatterGen-base,formula_NaTl2MoS4_gen_6720_relaxed.cif,0.9991361,-0.7533592488373289,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTl2MoS4_gen_6720_relaxed.cif,-0.89167297,NaTl2MoS4_gen_6720,3.0,2.1213203435596424
MatterGen-base,formula_NdPRuN_gen_304_relaxed.cif,-0.0020153858,-1.960253288617838e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdPRuN_gen_304_relaxed.cif,-1.2104733,NdPRuN_gen_304,1.75,1.299038105676658
MatterGen-base,formula_NaTb(TmSe2)2_gen_5457_relaxed.cif,0.9971591,-9.769263232647642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTb(TmSe2)2_gen_5457_relaxed.cif,-1.9125183,NaTb(TmSe2)2_gen_5457,6.0,0.0
MatterGen-base,formula_Nd5Y3Ga4_gen_8168_relaxed.cif,-0.00049209595,-0.4632245199167876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd5Y3Ga4_gen_8168_relaxed.cif,-0.4333287,Nd5Y3Ga4_gen_8168,6.0,1.1547005383792515
MatterGen-base,formula_NaLiCuSn_gen_4406_relaxed.cif,0.0010990463,-1.3495362546509597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLiCuSn_gen_4406_relaxed.cif,-0.20881373,NaLiCuSn_gen_4406,8.0,0.0
MatterGen-base,formula_Pr2Ho7Er2In_gen_6873_relaxed.cif,-0.00092614815,-0.0280984536630609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Ho7Er2In_gen_6873_relaxed.cif,-0.059788764,Pr2Ho7Er2In_gen_6873,12.0,0.0
MatterGen-base,formula_Nd11Ir2Os3_gen_11606_relaxed.cif,0.00013302267,-0.0137542296395672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd11Ir2Os3_gen_11606_relaxed.cif,-0.27465272,Nd11Ir2Os3_gen_11606,3.6875,1.6476782908080085
MatterGen-base,formula_NdCoSn3_gen_6121_relaxed.cif,0.00046449527,-0.1177170926924481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdCoSn3_gen_6121_relaxed.cif,-0.44601384,NdCoSn3_gen_6121,4.8,4.791659420284375
MatterGen-base,formula_NiHgTe2_gen_3524_relaxed.cif,0.00046280026,-0.3161650076694371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiHgTe2_gen_3524_relaxed.cif,-0.0520813,NiHgTe2_gen_3524,4.5,1.5
MatterGen-base,formula_Nd4InAg5_gen_3739_relaxed.cif,0.00022201985,-1.281339553272376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4InAg5_gen_3739_relaxed.cif,-0.32519373,Nd4InAg5_gen_3739,4.4,1.3564659966250536
MatterGen-base,formula_NaF_gen_702_relaxed.cif,1.0012922,-1.8006265902191989e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaF_gen_702_relaxed.cif,-2.900477,NaF_gen_702,6.0,0.0
MatterGen-base,formula_NaSiAgAsF8_gen_6692_relaxed.cif,1.001819,-0.2265343315674354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSiAgAsF8_gen_6692_relaxed.cif,-2.7864163,NaSiAgAsF8_gen_6692,2.1666666666666665,1.9075871903766
MatterGen-base,formula_Nd3(SmIn)2_gen_7226_relaxed.cif,0.00019595027,-7.51745498727897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3(SmIn)2_gen_7226_relaxed.cif,-0.29300144,Nd3(SmIn)2_gen_7226,11.142857142857142,0.8329931278350429
MatterGen-base,formula_Nd2LuIn_gen_3002_relaxed.cif,0.00016204268,-2.7290267862302484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2LuIn_gen_3002_relaxed.cif,-0.25792474,Nd2LuIn_gen_3002,12.0,0.0
MatterGen-base,formula_Nd3Hg4_gen_1991_relaxed.cif,-0.0011935942,-4.5743702912390096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Hg4_gen_1991_relaxed.cif,-0.48395804,Nd3Hg4_gen_1991,9.285714285714286,0.6998542122237652
MatterGen-base,formula_Nd3TmMg2_gen_4377_relaxed.cif,0.00045654923,-1.2558546407448438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3TmMg2_gen_4377_relaxed.cif,-0.034995854,Nd3TmMg2_gen_4377,9.5,1.8027756377319946
MatterGen-base,formula_NaTbHg2_gen_10306_relaxed.cif,-0.0025790744,-6.457594382361685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTbHg2_gen_10306_relaxed.cif,-0.4036824,NaTbHg2_gen_10306,8.0,0.0
MatterGen-base,formula_NaZn(SnBr3)2_gen_5406_relaxed.cif,0.9977548,-0.5211405596731904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaZn(SnBr3)2_gen_5406_relaxed.cif,-1.2813926,NaZn(SnBr3)2_gen_5406,3.2,1.5362291495737217
MatterGen-base,formula_NaTl2(CdIn)2_gen_2377_relaxed.cif,-0.0016710572,-0.013621486408725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTl2(CdIn)2_gen_2377_relaxed.cif,-0.08017167,NaTl2(CdIn)2_gen_2377,8.714285714285714,1.385051387833237
MatterGen-base,formula_Nd2Ho7_gen_622_relaxed.cif,-0.00063948706,-1.0987194505460005,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Ho7_gen_622_relaxed.cif,0.010212973,Nd2Ho7_gen_622,11.333333333333334,1.247219128924647
MatterGen-base,formula_Pr2SmHoS6_gen_9780_relaxed.cif,1.0003858,-0.0265912037553595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2SmHoS6_gen_9780_relaxed.cif,-2.3384001,Pr2SmHoS6_gen_9780,4.8,0.9797958971132713
MatterGen-base,formula_NdBi2Rh_gen_6461_relaxed.cif,-0.0010465384,-3.974458751409316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdBi2Rh_gen_6461_relaxed.cif,-0.61134195,NdBi2Rh_gen_6461,7.0,3.3166247903554
MatterGen-base,formula_Pr2Ho6Ag_gen_1957_relaxed.cif,-0.00039593875,-5.2365068346025494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Ho6Ag_gen_1957_relaxed.cif,-0.066381924,Pr2Ho6Ag_gen_1957,7.333333333333333,4.496912521077347
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MatterGen-base,formula_Nd3Ga3Si2Ni_gen_8717_relaxed.cif,-2.3506582e-06,-9.725788587786897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Ga3Si2Ni_gen_8717_relaxed.cif,-0.6830609,Nd3Ga3Si2Ni_gen_8717,5.333333333333333,1.699673171197595
MatterGen-base,formula_PdRu_gen_544_relaxed.cif,-0.00045245513,-4.792926767726572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PdRu_gen_544_relaxed.cif,0.06630519,PdRu_gen_544,12.0,0.0
MatterGen-base,formula_Nd3(ScIn)2_gen_4930_relaxed.cif,-1.8119812e-05,-0.4474889843613087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3(ScIn)2_gen_4930_relaxed.cif,-0.29290444,Nd3(ScIn)2_gen_4930,8.571428571428571,2.4411439272335804
MatterGen-base,formula_PbAu3_gen_2798_relaxed.cif,0.00068675354,-0.63479664756369,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PbAu3_gen_2798_relaxed.cif,-0.019913152,PbAu3_gen_2798,7.166666666666667,1.3437096247164249
MatterGen-base,formula_Nd2ZnRu2_gen_3035_relaxed.cif,0.00079126284,-6.669063083341224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2ZnRu2_gen_3035_relaxed.cif,-0.28780198,Nd2ZnRu2_gen_3035,4.0,1.6733200530681511
MatterGen-base,formula_NaSr(PbCl4)2_gen_4010_relaxed.cif,0.9998702,-1.1725043118811505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSr(PbCl4)2_gen_4010_relaxed.cif,-1.9784691,NaSr(PbCl4)2_gen_4010,5.333333333333333,1.8856180831641267
MatterGen-base,formula_NdLuPdPt_gen_5275_relaxed.cif,-0.00047014654,-1.105463421943272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdLuPdPt_gen_5275_relaxed.cif,-1.0409886,NdLuPdPt_gen_5275,8.0,0.0
MatterGen-base,formula_Nd6Bi2As3Se_gen_8521_relaxed.cif,-0.0003326945,-8.280499438732238e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd6Bi2As3Se_gen_8521_relaxed.cif,-1.4498862,Nd6Bi2As3Se_gen_8521,6.0,0.0
MatterGen-base,formula_NdBeRh2N_gen_8485_relaxed.cif,-0.00045300275,-0.930418548846742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdBeRh2N_gen_8485_relaxed.cif,-0.8301283,NdBeRh2N_gen_8485,2.6,1.4966629547095767
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MatterGen-base,formula_P12SeI3_gen_8760_relaxed.cif,0.99896526,-0.0423574357011899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_P12SeI3_gen_8760_relaxed.cif,0.96418834,P12SeI3_gen_8760,1.8125,0.6343057228182637
MatterGen-base,formula_NdMgScPt2_gen_7217_relaxed.cif,-0.0006627962,-0.5548277809067199,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdMgScPt2_gen_7217_relaxed.cif,-0.99321747,NdMgScPt2_gen_7217,5.2,1.469693845669907
MatterGen-base,formula_NaCdGaBi_gen_318_relaxed.cif,-3.208965e-05,-1.0008569551062618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCdGaBi_gen_318_relaxed.cif,-0.06280813,NaCdGaBi_gen_318,8.0,0.0
MatterGen-base,formula_Nd13Dy2_gen_1214_relaxed.cif,-0.000112291425,-0.4523567702696855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd13Dy2_gen_1214_relaxed.cif,0.09831813,Nd13Dy2_gen_1214,7.733333333333333,3.9066894197289628
MatterGen-base,formula_NdHo4Tm_gen_2498_relaxed.cif,-0.00058402494,-0.3560994075376074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdHo4Tm_gen_2498_relaxed.cif,0.013998389,NdHo4Tm_gen_2498,12.0,0.0
MatterGen-base,formula_Nd2Ni2I_gen_6247_relaxed.cif,0.0003029704,-6.384640620898835e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Ni2I_gen_6247_relaxed.cif,-0.73101246,Nd2Ni2I_gen_6247,4.8,1.469693845669907
MatterGen-base,formula_PdAuBr4_gen_5572_relaxed.cif,0.998294,-0.0499398032993799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PdAuBr4_gen_5572_relaxed.cif,-0.4405698,PdAuBr4_gen_5572,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_Nd2EuTm_gen_4546_relaxed.cif,0.0005217716,2.0147505310640814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2EuTm_gen_4546_relaxed.cif,0.014641628,Nd2EuTm_gen_4546,12.0,0.0
MatterGen-base,formula_Nd3ErAs4_gen_70_relaxed.cif,-0.0019176155,-6.478347808804352e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3ErAs4_gen_70_relaxed.cif,-1.4936483,Nd3ErAs4_gen_70,6.0,0.0
MatterGen-base,formula_NdZnIn_gen_11404_relaxed.cif,-0.0005783811,-6.165488130199129e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdZnIn_gen_11404_relaxed.cif,-0.4601444,NdZnIn_gen_11404,4.0,1.632993161855452
MatterGen-base,formula_NdInIr_gen_7859_relaxed.cif,0.001558356,-8.081408633596133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdInIr_gen_7859_relaxed.cif,-0.5858605,NdInIr_gen_7859,3.3333333333333335,1.699673171197595
MatterGen-base,formula_Nd3YTl3_gen_10036_relaxed.cif,0.0012475811,-0.1642142218993403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3YTl3_gen_10036_relaxed.cif,-0.3377003,Nd3YTl3_gen_10036,5.285714285714286,1.1605769149479943
MatterGen-base,formula_NaSr2YTe4_gen_6752_relaxed.cif,1.0002028,-7.402988811626689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSr2YTe4_gen_6752_relaxed.cif,-1.6821295,NaSr2YTe4_gen_6752,6.0,0.0
MatterGen-base,formula_NaLi5CdBiBr12_gen_5671_relaxed.cif,0.99874187,-0.030202449564209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLi5CdBiBr12_gen_5671_relaxed.cif,-1.5284851,NaLi5CdBiBr12_gen_5671,2.9,0.99498743710662
MatterGen-base,formula_Nb2Si2Rh_gen_10298_relaxed.cif,0.0008416772,-6.638991016025599e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb2Si2Rh_gen_10298_relaxed.cif,-0.81533206,Nb2Si2Rh_gen_10298,4.4,1.3564659966250536
MatterGen-base,formula_NaMgP2O7_gen_2626_relaxed.cif,0.99907327,-2.367126361368253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaMgP2O7_gen_2626_relaxed.cif,-2.7570064,NaMgP2O7_gen_2626,2.272727272727273,1.6564424689353272
MatterGen-base,formula_NdDy2As3_gen_8343_relaxed.cif,-0.0022210851,-7.811556952018398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdDy2As3_gen_8343_relaxed.cif,-1.5116727,NdDy2As3_gen_8343,6.0,0.0
MatterGen-base,formula_NaAlAu5_gen_5403_relaxed.cif,-0.00092913955,-0.5151944683812526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaAlAu5_gen_5403_relaxed.cif,-0.28446513,NaAlAu5_gen_5403,9.142857142857142,1.8070158058105024
MatterGen-base,formula_Pr2Nd3Al2_gen_1689_relaxed.cif,-0.0001687184,-0.532169397608152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Nd3Al2_gen_1689_relaxed.cif,-0.1760174,Pr2Nd3Al2_gen_1689,6.857142857142857,4.085814184592883
MatterGen-base,formula_Nd3Sm3Ho2_gen_1662_relaxed.cif,-0.00036734343,-0.5919883724098104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Sm3Ho2_gen_1662_relaxed.cif,0.017151728,Nd3Sm3Ho2_gen_1662,12.0,0.0
MatterGen-base,formula_PdSe3_gen_8656_relaxed.cif,-0.000984922,-1.375822262417107e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PdSe3_gen_8656_relaxed.cif,-0.22287384,PdSe3_gen_8656,3.6666666666666665,1.7950549357115015
MatterGen-base,formula_Pr2NdAg_gen_4652_relaxed.cif,-0.00018930063,3.6553818875612334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2NdAg_gen_4652_relaxed.cif,-0.14433934,Pr2NdAg_gen_4652,7.0,3.3166247903554
MatterGen-base,formula_Nd10Mg_gen_10024_relaxed.cif,0.00016047806,-5.232789321717501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd10Mg_gen_10024_relaxed.cif,0.020030275,Nd10Mg_gen_10024,7.090909090909091,3.4233037061386784
MatterGen-base,formula_Pr2Sm(DySe2)3_gen_9473_relaxed.cif,-0.0012083985,-0.6902485502202622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Sm(DySe2)3_gen_9473_relaxed.cif,-2.0275621,Pr2Sm(DySe2)3_gen_9473,6.0,0.0
MatterGen-base,formula_NaSm(DySe2)2_gen_1566_relaxed.cif,-0.001147218,-1.2093075540224554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSm(DySe2)2_gen_1566_relaxed.cif,-1.9455163,NaSm(DySe2)2_gen_1566,6.0,0.0
MatterGen-base,formula_NdDyYEr_gen_907_relaxed.cif,-0.0005883835,-0.7233052167754067,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdDyYEr_gen_907_relaxed.cif,0.006201625,NdDyYEr_gen_907,12.0,0.0
MatterGen-base,formula_NiRu2_gen_8359_relaxed.cif,-0.001241941,-8.949149835753628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiRu2_gen_8359_relaxed.cif,-0.00802049,NiRu2_gen_8359,12.0,0.0
MatterGen-base,formula_NdHo2Lu_gen_4919_relaxed.cif,-0.00048276782,-0.561928841435852,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdHo2Lu_gen_4919_relaxed.cif,-0.001434043,NdHo2Lu_gen_4919,12.0,0.0
MatterGen-base,formula_Pr2Co3As4Pt_gen_1444_relaxed.cif,-0.0014600717,-0.0432672693181433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Co3As4Pt_gen_1444_relaxed.cif,-0.81214595,Pr2Co3As4Pt_gen_1444,7.0,5.019960159204453
MatterGen-base,formula_NbFeSb_gen_10777_relaxed.cif,9.408593e-05,-8.952497019611601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbFeSb_gen_10777_relaxed.cif,-0.22777717,NbFeSb_gen_10777,5.333333333333333,1.8856180831641267
MatterGen-base,formula_NaNd3(SmS3)2_gen_5955_relaxed.cif,-0.000614956,1.0232900332034817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaNd3(SmS3)2_gen_5955_relaxed.cif,-2.2097538,NaNd3(SmS3)2_gen_5955,6.0,0.0
MatterGen-base,formula_Pr2NiHg_gen_9482_relaxed.cif,-0.00062809885,-1.152828025253068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2NiHg_gen_9482_relaxed.cif,-0.380297,Pr2NiHg_gen_9482,9.5,1.5
MatterGen-base,formula_NdY2MgAu4_gen_6093_relaxed.cif,-0.00038739294,-0.106076843546013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdY2MgAu4_gen_6093_relaxed.cif,-0.8145163,NdY2MgAu4_gen_6093,6.75,1.6393596310755
MatterGen-base,formula_NdTl3W2O9_gen_10576_relaxed.cif,1.0014399,-0.3390740002857633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdTl3W2O9_gen_10576_relaxed.cif,-2.1359117,NdTl3W2O9_gen_10576,2.2666666666666666,1.6110727964792764
MatterGen-base,formula_NdY4Rh5_gen_11958_relaxed.cif,-0.00083623827,-1.1975238189878288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdY4Rh5_gen_11958_relaxed.cif,-0.84194267,NdY4Rh5_gen_11958,8.0,0.0
MatterGen-base,formula_Nd3In2_gen_2631_relaxed.cif,0.0011756979,-0.3735857434982423,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3In2_gen_2631_relaxed.cif,-0.38861293,Nd3In2_gen_2631,4.2,1.8330302779823362
MatterGen-base,formula_Nd3RuBr2_gen_10632_relaxed.cif,0.0026492886,-8.055089631543177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3RuBr2_gen_10632_relaxed.cif,-1.211227,Nd3RuBr2_gen_10632,2.8333333333333335,1.0671873729054748
MatterGen-base,formula_Nd13Mg3Ga2_gen_7069_relaxed.cif,1.148507e-05,-6.146358277073519e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd13Mg3Ga2_gen_7069_relaxed.cif,-0.13624391,Nd13Mg3Ga2_gen_7069,4.444444444444445,2.006163342807532
MatterGen-base,formula_NdY3Ho4(TmZr)2_gen_8439_relaxed.cif,-0.00035833567,-1.174059397068743,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdY3Ho4(TmZr)2_gen_8439_relaxed.cif,0.025870144,NdY3Ho4(TmZr)2_gen_8439,11.333333333333334,1.247219128924647
MatterGen-base,formula_Nd2RuRh_gen_6531_relaxed.cif,-0.0006498806,-7.514711496908495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2RuRh_gen_6531_relaxed.cif,-0.45140558,Nd2RuRh_gen_6531,8.0,0.0
MatterGen-base,formula_Pr2Ga3Pd4Pb_gen_9525_relaxed.cif,-0.0009535253,-0.0273573150544726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Ga3Pd4Pb_gen_9525_relaxed.cif,-0.746006,Pr2Ga3Pd4Pb_gen_9525,6.2,5.5641710972974225
MatterGen-base,formula_NiRh2_gen_588_relaxed.cif,-0.0012484267,-8.211508600151834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiRh2_gen_588_relaxed.cif,-0.0053957105,NiRh2_gen_588,12.0,0.0
MatterGen-base,formula_Nb2GaRe_gen_625_relaxed.cif,0.0016645528,-1.2357714580343954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb2GaRe_gen_625_relaxed.cif,-0.33701116,Nb2GaRe_gen_625,10.0,0.0
MatterGen-base,formula_Pr2Al2Ag3_gen_5474_relaxed.cif,6.60941e-05,-6.38625323801723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Al2Ag3_gen_5474_relaxed.cif,-0.3617585,Pr2Al2Ag3_gen_5474,5.428571428571429,1.178030178747903
MatterGen-base,formula_Nd3(ReSi2)2_gen_3967_relaxed.cif,9.9383295e-05,-2.5426936378414133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3(ReSi2)2_gen_3967_relaxed.cif,-0.6139692,Nd3(ReSi2)2_gen_3967,5.111111111111111,3.6951753662924203
MatterGen-base,formula_NaZn2O3_gen_2254_relaxed.cif,0.9979576,-2.78544069018052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaZn2O3_gen_2254_relaxed.cif,-1.5816773,NaZn2O3_gen_2254,2.9166666666666665,1.0374916331657276
MatterGen-base,formula_NdEuN_gen_3362_relaxed.cif,-0.00057163835,-1.0231762965621014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdEuN_gen_3362_relaxed.cif,-1.0274814,NdEuN_gen_3362,4.0,1.4142135623730951
MatterGen-base,formula_Nd2GaFe2Ge_gen_11538_relaxed.cif,-0.0005588345,-7.779575584882221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2GaFe2Ge_gen_11538_relaxed.cif,-0.3932323,Nd2GaFe2Ge_gen_11538,5.333333333333333,1.885618083164127
MatterGen-base,formula_Nd5Y_gen_5149_relaxed.cif,-5.6952238e-05,-5.77974981418989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd5Y_gen_5149_relaxed.cif,0.015744716,Nd5Y_gen_5149,12.0,0.0
MatterGen-base,formula_NdEr4Sc_gen_7829_relaxed.cif,-0.0010454133,-0.3293599713880496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdEr4Sc_gen_7829_relaxed.cif,0.0014779866,NdEr4Sc_gen_7829,11.666666666666666,0.74535599249993
MatterGen-base,formula_NaDy2Er2Cl11_gen_1401_relaxed.cif,1.0007461,-0.0962300747512773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaDy2Er2Cl11_gen_1401_relaxed.cif,-2.5646527,NaDy2Er2Cl11_gen_1401,3.625,1.653594569415369
MatterGen-base,formula_NdGaTe3_gen_8835_relaxed.cif,0.9996624,-9.144692232220648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdGaTe3_gen_8835_relaxed.cif,-1.0436599,NdGaTe3_gen_8835,3.4,1.624807680927192
MatterGen-base,formula_NdI3_gen_2552_relaxed.cif,0.9997206,-0.2953127127406398,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdI3_gen_2552_relaxed.cif,-1.695585,NdI3_gen_2552,3.0,1.7320508075688772
MatterGen-base,formula_NiSn7Rh2_gen_4420_relaxed.cif,0.0010460243,-7.3396039561591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiSn7Rh2_gen_4420_relaxed.cif,-0.3289944,NiSn7Rh2_gen_4420,4.9,2.142428528562855
MatterGen-base,formula_NaVF6_gen_8948_relaxed.cif,1.0014415,-1.993078577848345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaVF6_gen_8948_relaxed.cif,-2.973532,NaVF6_gen_8948,2.25,2.165063509461097
MatterGen-base,formula_NaLa4Tb3Te8_gen_8914_relaxed.cif,0.0018193461,-1.1609050771328013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLa4Tb3Te8_gen_8914_relaxed.cif,-1.6647063,NaLa4Tb3Te8_gen_8914,6.0,0.0
MatterGen-base,formula_NaLiBr2_gen_4455_relaxed.cif,0.9998826,-0.2700765665441967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLiBr2_gen_4455_relaxed.cif,-1.6856389,NaLiBr2_gen_4455,6.0,0.0
MatterGen-base,formula_NaCa2MgHg2_gen_558_relaxed.cif,-0.0016987361,-0.4575702843896609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCa2MgHg2_gen_558_relaxed.cif,-0.3657987,NaCa2MgHg2_gen_558,5.25,1.6393596310755
MatterGen-base,formula_PdCl2_gen_10081_relaxed.cif,0.99867,-0.0346331928319129,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PdCl2_gen_10081_relaxed.cif,-0.815459,PdCl2_gen_10081,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_PCl5_gen_8433_relaxed.cif,1.0016029,-0.2929415329724831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PCl5_gen_8433_relaxed.cif,-1.1390623,PCl5_gen_8433,1.5,1.0137937550497031
MatterGen-base,formula_NaGaCl4_gen_4707_relaxed.cif,1.0000004,-0.1669045709289794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaGaCl4_gen_4707_relaxed.cif,-1.7908149,NaGaCl4_gen_4707,2.0,1.4142135623730951
MatterGen-base,formula_Pr2ScCu7_gen_935_relaxed.cif,7.4625015e-05,-0.0421819944945968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2ScCu7_gen_935_relaxed.cif,-0.20893824,Pr2ScCu7_gen_935,5.4,2.764054992217051
MatterGen-base,formula_Nd3NiBr4_gen_1481_relaxed.cif,0.00015284866,-0.570078259035051,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3NiBr4_gen_1481_relaxed.cif,-1.6362079,Nd3NiBr4_gen_1481,3.75,1.4361406616345072
MatterGen-base,formula_NaSr(AgBr3)2_gen_2484_relaxed.cif,1.0006278,-0.0762445870496188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSr(AgBr3)2_gen_2484_relaxed.cif,-1.3982313,NaSr(AgBr3)2_gen_2484,2.8,1.9390719429665317
MatterGen-base,formula_Nd2Hg3_gen_6629_relaxed.cif,-0.0015429407,-2.5914559494880054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Hg3_gen_6629_relaxed.cif,-0.46908122,Nd2Hg3_gen_6629,7.6,3.039736830714133
MatterGen-base,formula_NaNiF4_gen_152_relaxed.cif,1.0000565,-0.0446901652192966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaNiF4_gen_152_relaxed.cif,-2.2562544,NaNiF4_gen_152,2.6666666666666665,1.763834207376394
MatterGen-base,formula_Nd2AlC2_gen_8203_relaxed.cif,0.0012760907,-7.656195582339283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2AlC2_gen_8203_relaxed.cif,-0.26675612,Nd2AlC2_gen_8203,3.2,1.32664991614216
MatterGen-base,formula_Nd4Cu2Pt3O11_gen_10510_relaxed.cif,1.0003233,-0.6424238512550564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4Cu2Pt3O11_gen_10510_relaxed.cif,-2.32343,Nd4Cu2Pt3O11_gen_10510,2.7,1.8734993995195195
MatterGen-base,formula_Nd2Ni3As4Rh_gen_2533_relaxed.cif,-0.00089675933,-0.0356595151694452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Ni3As4Rh_gen_2533_relaxed.cif,-0.8513845,Nd2Ni3As4Rh_gen_2533,6.8,4.621688003316537
MatterGen-base,formula_O2_gen_4685_relaxed.cif,1.0025697,-0.1568812303780126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_O2_gen_4685_relaxed.cif,-0.30417562,O2_gen_4685,1.0,0.0
MatterGen-base,formula_NaIn2Cu_gen_7984_relaxed.cif,-0.0015877075,-0.039262059328954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaIn2Cu_gen_7984_relaxed.cif,-0.09457343,NaIn2Cu_gen_7984,4.25,2.384848003542364
MatterGen-base,formula_NaTl4GeCl8_gen_3981_relaxed.cif,1.0013151,-1.7422807490121746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTl4GeCl8_gen_3981_relaxed.cif,-1.4392976,NaTl4GeCl8_gen_3981,3.0,1.8516401995451028
MatterGen-base,formula_NaAlBr4_gen_5924_relaxed.cif,0.99767554,-0.1665611555398056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaAlBr4_gen_5924_relaxed.cif,-1.6902697,NaAlBr4_gen_5924,2.0,1.4142135623730951
MatterGen-base,formula_NaCrRhSe3_gen_4200_relaxed.cif,0.00089199096,-0.0930810818126908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCrRhSe3_gen_4200_relaxed.cif,-0.87162113,NaCrRhSe3_gen_4200,4.333333333333333,1.3743685418725538
MatterGen-base,formula_Nd3Cu2Pd3_gen_11925_relaxed.cif,-0.0004284978,-0.0355700134202168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Cu2Pd3_gen_11925_relaxed.cif,-0.6263092,Nd3Cu2Pd3_gen_11925,5.1875,3.20582965080804
MatterGen-base,formula_OsPt5_gen_9516_relaxed.cif,-0.0011587515,-3.85571079031346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_OsPt5_gen_9516_relaxed.cif,0.025438875,OsPt5_gen_9516,12.0,0.0
MatterGen-base,formula_Nd2Ni3Ge4Rh_gen_2420_relaxed.cif,-0.00049024075,-6.259168295287582e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Ni3Ge4Rh_gen_2420_relaxed.cif,-0.733755,Nd2Ni3Ge4Rh_gen_2420,6.8,4.621688003316537
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MatterGen-base,formula_Nd2Er4Pb3_gen_6565_relaxed.cif,8.774549e-05,-0.0031290691209564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Er4Pb3_gen_6565_relaxed.cif,-0.48262647,Nd2Er4Pb3_gen_6565,6.333333333333333,1.8856180831641267
MatterGen-base,formula_Nb4Fe3CuB8_gen_8496_relaxed.cif,-0.0004159473,-2.4268544129435803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb4Fe3CuB8_gen_8496_relaxed.cif,-0.5559186,Nb4Fe3CuB8_gen_8496,3.9375,2.860698122836452
MatterGen-base,formula_NdTmTlAg_gen_2574_relaxed.cif,0.00010589138,-3.97721760891607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdTmTlAg_gen_2574_relaxed.cif,-0.316987,NdTmTlAg_gen_2574,8.0,0.0
MatterGen-base,formula_Nd3Sm(DyS3)2_gen_970_relaxed.cif,-0.0012620874,-9.6610436428711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Sm(DyS3)2_gen_970_relaxed.cif,-2.2666545,Nd3Sm(DyS3)2_gen_970,6.0,0.0
MatterGen-base,formula_Nd3SmPt2_gen_2084_relaxed.cif,-0.00032706186,-0.5402045183027233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3SmPt2_gen_2084_relaxed.cif,-0.8264433,Nd3SmPt2_gen_2084,3.8333333333333335,1.1426091000668408
MatterGen-base,formula_Nd2Co2Si_gen_10839_relaxed.cif,0.0007182136,-5.985668501019781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Co2Si_gen_10839_relaxed.cif,-0.4192706,Nd2Co2Si_gen_10839,4.0,1.7888543819998317
MatterGen-base,formula_Nb6RhS11_gen_3735_relaxed.cif,0.0021244064,-0.3666573820421707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb6RhS11_gen_3735_relaxed.cif,-1.2712846,Nb6RhS11_gen_3735,4.0,1.4142135623730951
MatterGen-base,formula_NdHoEr2_gen_7744_relaxed.cif,-0.00056894124,-0.7908717382445287,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdHoEr2_gen_7744_relaxed.cif,0.01673834,NdHoEr2_gen_7744,12.0,0.0
MatterGen-base,formula_NdDy2Ir_gen_1177_relaxed.cif,-0.0004950054,-0.3509989188171321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdDy2Ir_gen_1177_relaxed.cif,-0.54678094,NdDy2Ir_gen_1177,3.0,1.7320508075688772
MatterGen-base,formula_Ni2OF3_gen_1347_relaxed.cif,1.0010682,-0.0609828095238079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Ni2OF3_gen_1347_relaxed.cif,-1.7254092,Ni2OF3_gen_1347,4.0,1.4142135623730951
MatterGen-base,formula_NaSbS2_gen_10428_relaxed.cif,0.9993373,-0.3193182191109147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSbS2_gen_10428_relaxed.cif,-1.0014174,NaSbS2_gen_10428,2.5,2.0615528128088303
MatterGen-base,formula_NaGaSn2_gen_2248_relaxed.cif,0.0008304715,-0.3328343251539724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaGaSn2_gen_2248_relaxed.cif,-0.12265332,NaGaSn2_gen_2248,10.5,0.8660254037844386
MatterGen-base,formula_Nd2InAg_gen_6855_relaxed.cif,0.00032106787,-7.88884169757348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2InAg_gen_6855_relaxed.cif,-0.36310786,Nd2InAg_gen_6855,8.0,0.0
MatterGen-base,formula_NdYTe_gen_638_relaxed.cif,-0.00021721423,-6.469375974623131e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdYTe_gen_638_relaxed.cif,-1.1107422,NdYTe_gen_638,6.333333333333333,1.8856180831641267
MatterGen-base,formula_NaCaSnHg_gen_9409_relaxed.cif,5.276501e-05,-1.098867633544799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCaSnHg_gen_9409_relaxed.cif,-0.4557689,NaCaSnHg_gen_9409,8.0,0.0
MatterGen-base,formula_Pr2EuEr_gen_11648_relaxed.cif,-0.0003195703,-5.689557012754208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2EuEr_gen_11648_relaxed.cif,0.011563569,Pr2EuEr_gen_11648,12.0,0.0
MatterGen-base,formula_NaTl2Rh3F13_gen_1828_relaxed.cif,0.94922733,-0.0057985060901811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTl2Rh3F13_gen_1828_relaxed.cif,-2.0753064,NaTl2Rh3F13_gen_1828,2.4210526315789473,1.9005757984492406
MatterGen-base,formula_NiRuRh2_gen_9031_relaxed.cif,-0.0007440001,-0.6544440306927631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiRuRh2_gen_9031_relaxed.cif,0.01638174,NiRuRh2_gen_9031,12.0,0.0
MatterGen-base,formula_NaInPb_gen_9484_relaxed.cif,-0.0009430647,-0.0064541385379834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaInPb_gen_9484_relaxed.cif,-0.1329329,NaInPb_gen_9484,9.666666666666666,0.4714045207910317
MatterGen-base,formula_PH2Se5_gen_3572_relaxed.cif,0.99971056,-0.1082296849204382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PH2Se5_gen_3572_relaxed.cif,-0.22073993,PH2Se5_gen_3572,1.625,0.9921567416492215
MatterGen-base,formula_Nb3Co2Pd3_gen_4040_relaxed.cif,0.00032149255,-5.203249290643797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb3Co2Pd3_gen_4040_relaxed.cif,-0.36004627,Nb3Co2Pd3_gen_4040,11.25,0.82915619758885
MatterGen-base,formula_Pr2Nd4Hg5_gen_10203_relaxed.cif,-0.0014042631,-4.804932197637061e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Nd4Hg5_gen_10203_relaxed.cif,-0.41021505,Pr2Nd4Hg5_gen_10203,5.636363636363637,1.822721605069402
MatterGen-base,formula_Pr2Ge2Pd_gen_10783_relaxed.cif,-0.0003328696,-0.1039224995314276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Ge2Pd_gen_10783_relaxed.cif,-0.9080224,Pr2Ge2Pd_gen_10783,4.8,3.54400902933387
MatterGen-base,formula_PbSe_gen_119_relaxed.cif,0.99720407,-1.0754541472672018e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PbSe_gen_119_relaxed.cif,-0.40773296,PbSe_gen_119,6.0,0.0
MatterGen-base,formula_NiIr2Pt_gen_3898_relaxed.cif,-0.0014452524,-0.0239274902370248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiIr2Pt_gen_3898_relaxed.cif,-0.018186495,NiIr2Pt_gen_3898,12.0,0.0
MatterGen-base,formula_NaSr8In3H2_gen_10010_relaxed.cif,-0.00038443133,-7.23168788786292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSr8In3H2_gen_10010_relaxed.cif,-0.3439085,NaSr8In3H2_gen_10010,2.0714285714285716,1.533636468113135
MatterGen-base,formula_Pd4PbAu_gen_5466_relaxed.cif,8.2165e-05,-2.031735283017641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pd4PbAu_gen_5466_relaxed.cif,-0.07628736,Pd4PbAu_gen_5466,9.333333333333334,4.714045207910316
MatterGen-base,formula_NaCe2S3_gen_375_relaxed.cif,0.43822977,-8.42138388781404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCe2S3_gen_375_relaxed.cif,-2.049636,NaCe2S3_gen_375,5.5,0.9574271077563381
MatterGen-base,formula_NaTlCrS4_gen_5752_relaxed.cif,0.31085902,-1.1952839841419232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTlCrS4_gen_5752_relaxed.cif,-0.89650786,NaTlCrS4_gen_5752,2.5714285714285716,1.9166296949998196
MatterGen-base,formula_Pr2ScIn_gen_7399_relaxed.cif,-0.000547681,-8.196356701000295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2ScIn_gen_7399_relaxed.cif,-0.2501344,Pr2ScIn_gen_7399,12.0,0.0
MatterGen-base,formula_NaPr3(AgS3)2_gen_2112_relaxed.cif,1.0009699,-0.0646615631891552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaPr3(AgS3)2_gen_2112_relaxed.cif,-1.7133145,NaPr3(AgS3)2_gen_2112,4.333333333333333,1.5986105077709065
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MatterGen-base,formula_NdErAl4_gen_1536_relaxed.cif,0.0005402565,-4.8125185831216683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdErAl4_gen_1536_relaxed.cif,-0.50762403,NdErAl4_gen_1536,9.333333333333334,4.714045207910316
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MatterGen-base,formula_NdSnPt_gen_8166_relaxed.cif,0.0008751638,-0.5923427557993947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSnPt_gen_8166_relaxed.cif,-0.9955783,NdSnPt_gen_8166,5.666666666666667,2.357022603955158
MatterGen-base,formula_Nd2B3Ru2_gen_1362_relaxed.cif,-1.3232231e-05,-4.341837328455833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2B3Ru2_gen_1362_relaxed.cif,-0.48630482,Nd2B3Ru2_gen_1362,3.0,1.0690449676496976
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MatterGen-base,formula_NdInIr4_gen_4702_relaxed.cif,0.0015583411,-0.7026764225119149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdInIr4_gen_4702_relaxed.cif,-0.43432495,NdInIr4_gen_4702,9.333333333333334,4.714045207910316
MatterGen-base,formula_Nd2ZnPd_gen_5094_relaxed.cif,-0.00016404316,-1.0055806864993344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2ZnPd_gen_5094_relaxed.cif,-0.5213792,Nd2ZnPd_gen_5094,8.0,0.0
MatterGen-base,formula_Nd2DyAu3_gen_5697_relaxed.cif,-0.00012578443,-0.2489318431466759,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2DyAu3_gen_5697_relaxed.cif,-0.8095937,Nd2DyAu3_gen_5697,8.333333333333334,0.4714045207910317
MatterGen-base,formula_PPb2Br_gen_4956_relaxed.cif,0.99472153,-0.0763540432018507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PPb2Br_gen_4956_relaxed.cif,-0.41614905,PPb2Br_gen_4956,4.5,1.5
MatterGen-base,formula_Nb2AlC_gen_7740_relaxed.cif,0.0004966222,-0.0601206846939296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb2AlC_gen_7740_relaxed.cif,-0.47586134,Nb2AlC_gen_7740,3.0833333333333335,1.6051133570215186
MatterGen-base,formula_Pr2CuCl6_gen_6246_relaxed.cif,1.0011812,-0.108916452593406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2CuCl6_gen_6246_relaxed.cif,-2.3213542,Pr2CuCl6_gen_6246,3.888888888888889,2.7261875880856214
MatterGen-base,formula_NaHg2Pd_gen_6803_relaxed.cif,-0.0018820204,-0.8697437682859721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaHg2Pd_gen_6803_relaxed.cif,-0.20374466,NaHg2Pd_gen_6803,5.0,0.0
MatterGen-base,formula_Nd3(DyGa3)2_gen_6656_relaxed.cif,-0.0003252104,-0.7549729532808248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3(DyGa3)2_gen_6656_relaxed.cif,-0.60717094,Nd3(DyGa3)2_gen_6656,3.6363636363636362,1.431637795274875
MatterGen-base,formula_Nd2DyHoEr2_gen_7057_relaxed.cif,-0.00058547035,-0.30519497634615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2DyHoEr2_gen_7057_relaxed.cif,0.052159697,Nd2DyHoEr2_gen_7057,8.0,4.242640687119285
MatterGen-base,formula_NdSm2(ErAs2)3_gen_9562_relaxed.cif,-0.0020117834,-1.0578022150519528e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSm2(ErAs2)3_gen_9562_relaxed.cif,-1.4965129,NdSm2(ErAs2)3_gen_9562,6.0,0.0
MatterGen-base,formula_Nd(SbRh2)2_gen_1523_relaxed.cif,-0.001626797,-8.653570857994698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd(SbRh2)2_gen_1523_relaxed.cif,-0.6603639,Nd(SbRh2)2_gen_1523,5.857142857142857,0.9897433186107872
MatterGen-base,formula_Pr2TlO4_gen_1377_relaxed.cif,1.0000968,-0.6780180482975843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2TlO4_gen_1377_relaxed.cif,-2.9176388,Pr2TlO4_gen_1377,3.857142857142857,1.355261854357877
MatterGen-base,formula_NbGa2Pt_gen_4943_relaxed.cif,0.00083116814,-0.0564669871680452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbGa2Pt_gen_4943_relaxed.cif,-0.5493218,NbGa2Pt_gen_4943,6.916666666666667,2.1392496088322392
MatterGen-base,formula_Nd(GaRu)2_gen_7678_relaxed.cif,-0.0017143115,-8.615152834145507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd(GaRu)2_gen_7678_relaxed.cif,-0.48685482,Nd(GaRu)2_gen_7678,6.0,3.03315017762062
MatterGen-base,formula_NdTlCd_gen_6140_relaxed.cif,-0.00019800663,-7.157903562429518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdTlCd_gen_6140_relaxed.cif,-0.35553533,NdTlCd_gen_6140,8.0,4.242640687119285
MatterGen-base,formula_NaYTl2_gen_1013_relaxed.cif,-0.00090051815,-5.6478352002222725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaYTl2_gen_1013_relaxed.cif,-0.26848015,NaYTl2_gen_1013,8.5,0.5
MatterGen-base,formula_NaTlInPb_gen_7634_relaxed.cif,3.132224e-05,-0.1403936687859476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTlInPb_gen_7634_relaxed.cif,-0.09368662,NaTlInPb_gen_7634,6.0,1.0
MatterGen-base,formula_Nd4(Cu3Pd)3_gen_11850_relaxed.cif,-0.0010964312,-7.408050719927973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4(Cu3Pd)3_gen_11850_relaxed.cif,-0.39588064,Nd4(Cu3Pd)3_gen_11850,6.375,2.341874249399399
MatterGen-base,formula_NbReSiOs_gen_9260_relaxed.cif,0.00018602982,-9.350408150790649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbReSiOs_gen_9260_relaxed.cif,-0.23633993,NbReSiOs_gen_9260,8.0,0.0
MatterGen-base,formula_PH2I_gen_10110_relaxed.cif,1.0009336,-0.4761019018223643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_PH2I_gen_10110_relaxed.cif,-0.2671048,PH2I_gen_10110,1.25,0.4330127018922193
MatterGen-base,formula_Nd2Sm7_gen_7271_relaxed.cif,-0.00068694353,-0.4700252032492799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Sm7_gen_7271_relaxed.cif,0.014538914,Nd2Sm7_gen_7271,12.0,0.0
MatterGen-base,formula_Nd8CuAu3I4_gen_10531_relaxed.cif,0.00023841858,-6.93114712975214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd8CuAu3I4_gen_10531_relaxed.cif,-0.9390323,Nd8CuAu3I4_gen_10531,4.5,1.5
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MatterGen-base,formula_Na9SO6_gen_49_relaxed.cif,1.000732,-0.09307261239055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Na9SO6_gen_49_relaxed.cif,-1.7187816,Na9SO6_gen_49,2.875,1.4523687548277813
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MatterGen-base,formula_NbTe2_gen_7592_relaxed.cif,0.0008451119,-6.008970207473914e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbTe2_gen_7592_relaxed.cif,-0.52292824,NbTe2_gen_7592,4.0,1.4142135623730951
MatterGen-base,formula_NaCoTe_gen_1614_relaxed.cif,0.00020745397,-9.795070160316285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCoTe_gen_1614_relaxed.cif,-0.28559545,NaCoTe_gen_1614,5.666666666666667,2.357022603955158
MatterGen-base,formula_Nd9Pb2_gen_6441_relaxed.cif,-8.472055e-05,-0.2658014457386244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd9Pb2_gen_6441_relaxed.cif,-0.2781068,Nd9Pb2_gen_6441,10.181818181818182,2.0810042076835633
MatterGen-base,formula_NaPbAu2_gen_9905_relaxed.cif,-0.0016340762,-0.4946967652716819,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaPbAu2_gen_9905_relaxed.cif,-0.22934239,NaPbAu2_gen_9905,8.0,0.0
MatterGen-base,formula_Nd2Sm7TmSc2_gen_6302_relaxed.cif,-0.00079860166,-0.4642809768810065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Sm7TmSc2_gen_6302_relaxed.cif,0.018156275,Nd2Sm7TmSc2_gen_6302,11.916666666666666,0.2763853991962833
MatterGen-base,formula_Nd2Tl3CrSe6_gen_2023_relaxed.cif,0.0026776083,-8.932573128490115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Tl3CrSe6_gen_2023_relaxed.cif,-1.108478,Nd2Tl3CrSe6_gen_2023,3.5,2.5
MatterGen-base,formula_Nd4HI7_gen_8922_relaxed.cif,0.9996691,-0.0127887844050548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4HI7_gen_8922_relaxed.cif,-1.499021,Nd4HI7_gen_8922,3.25,1.4215601757693317
MatterGen-base,formula_Nd4TeIrSe2_gen_5313_relaxed.cif,0.0011307225,-4.853130899236476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4TeIrSe2_gen_5313_relaxed.cif,-1.6587061,Nd4TeIrSe2_gen_5313,5.75,0.4330127018922193
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MatterGen-base,formula_NdSm3(ErSe2)4_gen_11206_relaxed.cif,-0.0007025227,-0.0819556704273029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSm3(ErSe2)4_gen_11206_relaxed.cif,-1.9787151,NdSm3(ErSe2)4_gen_11206,6.0,0.0
MatterGen-base,formula_Nd4(Mg3Pd)3_gen_2864_relaxed.cif,-0.00050264597,-8.226993149360479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4(Mg3Pd)3_gen_2864_relaxed.cif,-0.3987071,Nd4(Mg3Pd)3_gen_2864,4.3125,1.7929985359726315
MatterGen-base,formula_Pr(BiPb3)2_gen_1142_relaxed.cif,-5.4884702e-05,-0.7034066233213391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr(BiPb3)2_gen_1142_relaxed.cif,-0.1168866,Pr(BiPb3)2_gen_1142,4.666666666666667,2.260776661041756
MatterGen-base,formula_NdIn3_gen_11333_relaxed.cif,0.0009135753,9.208329509697273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdIn3_gen_11333_relaxed.cif,-0.46189177,NdIn3_gen_11333,12.0,0.0
MatterGen-base,formula_Nd4(ZnGa)3_gen_5320_relaxed.cif,-0.0006672144,-0.0372087847376728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4(ZnGa)3_gen_5320_relaxed.cif,-0.5116297,Nd4(ZnGa)3_gen_5320,5.4,3.4985711369071804
MatterGen-base,formula_Ni5Pd11Pt4_gen_922_relaxed.cif,-8.843839e-05,-9.399667078090297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Ni5Pd11Pt4_gen_922_relaxed.cif,-0.050372586,Ni5Pd11Pt4_gen_922,11.85,0.47696960070847283
MatterGen-base,formula_NdSm5(YEr)3_gen_5838_relaxed.cif,-0.0008885823,-0.4189501097976389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSm5(YEr)3_gen_5838_relaxed.cif,0.020434812,NdSm5(YEr)3_gen_5838,12.0,0.0
MatterGen-base,formula_Nd2MnSb4Pd3_gen_7143_relaxed.cif,-0.0007492006,-0.1682711333655984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2MnSb4Pd3_gen_7143_relaxed.cif,-0.749099,Nd2MnSb4Pd3_gen_7143,6.8,4.621688003316537
MatterGen-base,formula_Pr(SmTm)2_gen_10455_relaxed.cif,-0.00056997687,-0.4221937913552558,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr(SmTm)2_gen_10455_relaxed.cif,0.01745379,Pr(SmTm)2_gen_10455,12.0,0.0
MatterGen-base,formula_NaCeCo_gen_2069_relaxed.cif,3.861636e-05,-0.175783853534611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCeCo_gen_2069_relaxed.cif,-0.08776139,NaCeCo_gen_2069,7.0,3.7416573867739413
MatterGen-base,formula_Nd3ScZn8_gen_4045_relaxed.cif,-0.0008620918,-6.412080611969463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3ScZn8_gen_4045_relaxed.cif,-0.36547655,Nd3ScZn8_gen_4045,9.333333333333334,4.714045207910316
MatterGen-base,formula_Nd4Ga3Hg2_gen_3266_relaxed.cif,-0.00089439005,-1.237445266661715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4Ga3Hg2_gen_3266_relaxed.cif,-0.57551646,Nd4Ga3Hg2_gen_3266,5.555555555555555,2.871743996293352
MatterGen-base,formula_Nd4TmHg3_gen_2554_relaxed.cif,-0.0008684844,-3.024730358969392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4TmHg3_gen_2554_relaxed.cif,-0.36156803,Nd4TmHg3_gen_2554,6.5,1.9364916731037085
MatterGen-base,formula_NaLi2Pb5I12_gen_7947_relaxed.cif,0.99736977,-0.3823287034268507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLi2Pb5I12_gen_7947_relaxed.cif,-0.8718821,NaLi2Pb5I12_gen_7947,4.55,1.3592277219068185
MatterGen-base,formula_NdCd2In_gen_256_relaxed.cif,-0.00041661784,-0.2653243562264573,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdCd2In_gen_256_relaxed.cif,-0.37368047,NdCd2In_gen_256,12.0,0.0
MatterGen-base,formula_Pr2Tm4MgS8_gen_9766_relaxed.cif,-0.0012664609,5.726168980764767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Tm4MgS8_gen_9766_relaxed.cif,-2.2409132,Pr2Tm4MgS8_gen_9766,5.6,0.48989794855663554
MatterGen-base,formula_NaBiAu2_gen_10528_relaxed.cif,-0.001982633,-7.722264105055296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaBiAu2_gen_10528_relaxed.cif,-0.26743177,NaBiAu2_gen_10528,6.0,1.224744871391589
MatterGen-base,formula_NaCd5Bi_gen_3707_relaxed.cif,-0.003959384,-0.4698615241630856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCd5Bi_gen_3707_relaxed.cif,-0.08139478,NaCd5Bi_gen_3707,10.285714285714286,1.2777531299998797
MatterGen-base,formula_Nd4ZrS6_gen_7603_relaxed.cif,0.00033561513,-8.12864165200508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4ZrS6_gen_7603_relaxed.cif,-2.2376392,Nd4ZrS6_gen_7603,5.454545454545454,0.49792959773196915
MatterGen-base,formula_NaH3Rh_gen_3775_relaxed.cif,-0.0023910105,-3.0895974644031855e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaH3Rh_gen_3775_relaxed.cif,-0.3506376,NaH3Rh_gen_3775,4.8,3.919183588453085
MatterGen-base,formula_NaTiHg2_gen_7100_relaxed.cif,-0.0014068335,-1.063363390065147e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTiHg2_gen_7100_relaxed.cif,-0.07697166,NaTiHg2_gen_7100,12.0,0.0
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MatterGen-base,formula_NaHoTlAg_gen_5415_relaxed.cif,-0.0005231425,-6.448865382194764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaHoTlAg_gen_5415_relaxed.cif,-0.20231068,NaHoTlAg_gen_5415,8.0,0.0
MatterGen-base,formula_Nd8SiBi5Sb2_gen_3885_relaxed.cif,0.0006752722,-8.907173749101522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd8SiBi5Sb2_gen_3885_relaxed.cif,-1.0130986,Nd8SiBi5Sb2_gen_3885,6.0,0.0
MatterGen-base,formula_Nd6C2SeI3_gen_3303_relaxed.cif,0.0005768202,-8.384973382898071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd6C2SeI3_gen_3303_relaxed.cif,-1.0766051,Nd6C2SeI3_gen_3303,4.5,1.5
MatterGen-base,formula_Nb2B2Os_gen_8246_relaxed.cif,0.00054559857,-1.601072698260411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb2B2Os_gen_8246_relaxed.cif,-0.61512756,Nb2B2Os_gen_8246,3.6,2.2449944320643644
MatterGen-base,formula_Pb3F7_gen_654_relaxed.cif,0.99965906,-7.788526379128598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pb3F7_gen_654_relaxed.cif,-2.672072,Pb3F7_gen_654,3.2,1.7204650534085253
MatterGen-base,formula_NaErB2Se5_gen_903_relaxed.cif,1.0011936,-0.4868494675599119,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaErB2Se5_gen_903_relaxed.cif,-0.9974046,NaErB2Se5_gen_903,2.7777777777777777,2.1487866228681907
MatterGen-base,formula_NaMg2(Tl2Pb)2_gen_1677_relaxed.cif,-0.00075377896,-0.0063699001500332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaMg2(Tl2Pb)2_gen_1677_relaxed.cif,-0.04268542,NaMg2(Tl2Pb)2_gen_1677,8.666666666666666,1.4907119849998598
MatterGen-base,formula_NaTlInSn_gen_3050_relaxed.cif,0.7306776,-0.9969433253251172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTlInSn_gen_3050_relaxed.cif,-0.09679455,NaTlInSn_gen_3050,8.75,0.4330127018922193
MatterGen-base,formula_Nd6OsPt2Br3_gen_11860_relaxed.cif,-0.00094177574,-7.858664532497816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd6OsPt2Br3_gen_11860_relaxed.cif,-1.2728002,Nd6OsPt2Br3_gen_11860,4.5,1.5
MatterGen-base,formula_Pb_gen_8320_relaxed.cif,-0.0010311827,-5.706024671485945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pb_gen_8320_relaxed.cif,-0.04204394,Pb_gen_8320,12.0,0.0
MatterGen-base,formula_NdRh3_gen_1029_relaxed.cif,-0.0016475245,-1.1102906029188425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdRh3_gen_1029_relaxed.cif,-0.4013632,NdRh3_gen_1029,12.0,0.0
MatterGen-base,formula_NaAlF4_gen_11753_relaxed.cif,1.0013332,-0.9747219126028072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaAlF4_gen_11753_relaxed.cif,-3.5494394,NaAlF4_gen_11753,2.0,1.4142135623730951
MatterGen-base,formula_NaZrS2_gen_10253_relaxed.cif,0.011398394,-0.0402849814730801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaZrS2_gen_10253_relaxed.cif,-1.7721119,NaZrS2_gen_10253,6.0,0.0
MatterGen-base,formula_NdYSe2_gen_6297_relaxed.cif,-0.00047414377,-0.9948116458701616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdYSe2_gen_6297_relaxed.cif,-2.0496173,NdYSe2_gen_6297,6.0,0.0
MatterGen-base,formula_NbV5O14_gen_11637_relaxed.cif,1.0002639,-1.3756120356821302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbV5O14_gen_11637_relaxed.cif,-2.4482234,NbV5O14_gen_11637,1.9,1.044030650891055
MatterGen-base,formula_Nd6NiAu2_gen_4400_relaxed.cif,0.00041495264,-0.5958189246956029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd6NiAu2_gen_4400_relaxed.cif,-0.41387978,Nd6NiAu2_gen_4400,3.5555555555555554,1.892154040658489
MatterGen-base,formula_Nd4PtSe3_gen_6952_relaxed.cif,-0.00040474907,-6.419119268764341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4PtSe3_gen_6952_relaxed.cif,-1.8308363,Nd4PtSe3_gen_6952,6.0,0.0
MatterGen-base,formula_NdZrP2_gen_2525_relaxed.cif,-0.00023699924,-1.2775118226876918e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdZrP2_gen_2525_relaxed.cif,-1.4463594,NdZrP2_gen_2525,6.0,0.0
MatterGen-base,formula_Nd2Y3Co2_gen_800_relaxed.cif,-0.00067654625,-0.0218888520873134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Y3Co2_gen_800_relaxed.cif,-0.13477239,Nd2Y3Co2_gen_800,4.0,2.0
MatterGen-base,formula_Nd8OsPt3Cl4_gen_390_relaxed.cif,-0.00023153424,-1.5220205617966285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd8OsPt3Cl4_gen_390_relaxed.cif,-1.4438896,Nd8OsPt3Cl4_gen_390,4.5,1.5
MatterGen-base,formula_NdSm3Os2_gen_3412_relaxed.cif,0.00010894239,-0.0110204875768672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSm3Os2_gen_3412_relaxed.cif,-0.13137004,NdSm3Os2_gen_3412,4.666666666666667,1.699673171197595
MatterGen-base,formula_NaHg_gen_4310_relaxed.cif,-0.0030388087,-0.2109749931051253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaHg_gen_4310_relaxed.cif,-0.27098057,NaHg_gen_4310,8.0,0.0
MatterGen-base,formula_Pr2SnPt7_gen_709_relaxed.cif,0.00012659654,-0.800227285785434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2SnPt7_gen_709_relaxed.cif,-0.82363534,Pr2SnPt7_gen_709,6.8,1.469693845669907
MatterGen-base,formula_NiAgSe2_gen_2596_relaxed.cif,-0.0014485195,-2.339941862929444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiAgSe2_gen_2596_relaxed.cif,0.10765973,NiAgSe2_gen_2596,2.0,1.224744871391589
MatterGen-base,formula_Pr2DyCuTe5_gen_11053_relaxed.cif,1.0002847,-0.0351376939889727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2DyCuTe5_gen_11053_relaxed.cif,-1.2227663,Pr2DyCuTe5_gen_11053,4.555555555555555,2.629368792488718
MatterGen-base,formula_NaAg2Se5_gen_7585_relaxed.cif,0.99880016,-0.1688009815161492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaAg2Se5_gen_7585_relaxed.cif,-0.51417434,NaAg2Se5_gen_7585,2.125,0.7806247497997998
MatterGen-base,formula_Nd2Si2Ag_gen_594_relaxed.cif,0.0007721856,-1.1525141080789837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Si2Ag_gen_594_relaxed.cif,-0.63021,Nd2Si2Ag_gen_594,4.8,3.0594117081556713
MatterGen-base,formula_Nd2Al2Cu3Si2_gen_9821_relaxed.cif,6.467104e-06,-1.0441930815395625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Al2Cu3Si2_gen_9821_relaxed.cif,-0.5147042,Nd2Al2Cu3Si2_gen_9821,4.888888888888889,2.6434171674156266
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MatterGen-base,formula_Ni2Bi2As_gen_6851_relaxed.cif,0.0003841482,-0.0217152865266075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Ni2Bi2As_gen_6851_relaxed.cif,-0.022105843,Ni2Bi2As_gen_6851,3.6,1.2
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MatterGen-base,formula_Nd5Al5Cu2_gen_3536_relaxed.cif,0.00097361207,-0.0100616945954028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd5Al5Cu2_gen_3536_relaxed.cif,-0.3661434,Nd5Al5Cu2_gen_3536,7.0,3.0550504633038935
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MatterGen-base,formula_NaPb2Au_gen_6473_relaxed.cif,-0.0021040477,-4.517266843782676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaPb2Au_gen_6473_relaxed.cif,-0.20207024,NaPb2Au_gen_6473,5.0,2.345207879911715
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MatterGen-base,formula_Pr2Si_gen_7762_relaxed.cif,-0.00024348125,-1.221022030285602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Si_gen_7762_relaxed.cif,-0.51397943,Pr2Si_gen_7762,6.333333333333333,1.8856180831641267
MatterGen-base,formula_Nd2Tl4SnTe_gen_8475_relaxed.cif,0.012858432,2.093906759147464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Tl4SnTe_gen_8475_relaxed.cif,-0.57434577,Nd2Tl4SnTe_gen_8475,12.0,0.0
MatterGen-base,formula_NdHo_gen_9943_relaxed.cif,-0.0001899302,-0.4138876655186132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdHo_gen_9943_relaxed.cif,0.013303131,NdHo_gen_9943,12.0,0.0
MatterGen-base,formula_NiMoOsPt_gen_3829_relaxed.cif,-0.0011230223,-0.7563007160881363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiMoOsPt_gen_3829_relaxed.cif,-0.15539813,NiMoOsPt_gen_3829,11.25,1.299038105676658
MatterGen-base,formula_Pr(MgGe)2_gen_9039_relaxed.cif,-0.0016966797,-1.131202601082358e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr(MgGe)2_gen_9039_relaxed.cif,-0.5391766,Pr(MgGe)2_gen_9039,5.2,1.469693845669907
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MatterGen-base,formula_NiAsO4_gen_1697_relaxed.cif,0.9997126,-0.0114926605474271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiAsO4_gen_1697_relaxed.cif,-1.2654138,NiAsO4_gen_1697,3.3333333333333335,1.3743685418725535
MatterGen-base,formula_Nd(ZnPd5)2_gen_10958_relaxed.cif,-2.4154782e-05,-1.156999561252825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd(ZnPd5)2_gen_10958_relaxed.cif,-0.44763532,Nd(ZnPd5)2_gen_10958,8.923076923076923,2.615384615384615
MatterGen-base,formula_Nd2InAg5_gen_9379_relaxed.cif,-0.0001430586,-5.429426888399442e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2InAg5_gen_9379_relaxed.cif,-0.2792859,Nd2InAg5_gen_9379,6.875,2.54644359843292
MatterGen-base,formula_Pr2SmTlC_gen_9747_relaxed.cif,-0.0003702268,-6.796705519656333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2SmTlC_gen_9747_relaxed.cif,-0.31909096,Pr2SmTlC_gen_9747,4.8,3.919183588453085
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MatterGen-base,formula_NaTa2N3_gen_2558_relaxed.cif,-0.00032327697,-6.546493240457703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTa2N3_gen_2558_relaxed.cif,-1.1410654,NaTa2N3_gen_2558,5.333333333333333,0.9428090415820634
MatterGen-base,formula_NaSr(AlSn)2_gen_8986_relaxed.cif,0.0009875968,-1.434593220755095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSr(AlSn)2_gen_8986_relaxed.cif,-0.29060537,NaSr(AlSn)2_gen_8986,8.0,3.7859388972001824
MatterGen-base,formula_Pr2DyGa5_gen_11559_relaxed.cif,-0.00037474558,-0.0259598828993759,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2DyGa5_gen_11559_relaxed.cif,-0.6407189,Pr2DyGa5_gen_11559,5.0,3.278719262151
MatterGen-base,formula_NbPt2Rh_gen_5870_relaxed.cif,-0.00045847148,-1.0523146875006468e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbPt2Rh_gen_5870_relaxed.cif,-0.6326346,NbPt2Rh_gen_5870,12.0,0.0
MatterGen-base,formula_Nd2Er6Sc_gen_9788_relaxed.cif,-0.0010537729,-0.2272390148570089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Er6Sc_gen_9788_relaxed.cif,0.006282091,Nd2Er6Sc_gen_9788,11.833333333333334,0.37267799624996495
MatterGen-base,formula_Pr2CdIrO6_gen_9648_relaxed.cif,-0.00068075955,-0.0404333269285194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2CdIrO6_gen_9648_relaxed.cif,-2.5040724,Pr2CdIrO6_gen_9648,2.95,2.39739441894737
MatterGen-base,formula_NaLi2ErI6_gen_11270_relaxed.cif,0.9980308,-0.0386306368072261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLi2ErI6_gen_11270_relaxed.cif,-1.3861872,NaLi2ErI6_gen_11270,4.8,0.9797958971132713
MatterGen-base,formula_Nd2ZnRh_gen_10980_relaxed.cif,-5.5853277e-05,-1.2027219011880868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2ZnRh_gen_10980_relaxed.cif,-0.51871073,Nd2ZnRh_gen_10980,8.5,0.5
MatterGen-base,formula_NiAs2_gen_9895_relaxed.cif,-0.00096836314,-5.4683566937160246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiAs2_gen_9895_relaxed.cif,-0.17584117,NiAs2_gen_9895,4.666666666666667,0.9428090415820634
MatterGen-base,formula_NaSrCdHg_gen_5_relaxed.cif,-0.0026547015,-0.5182364460742602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSrCdHg_gen_5_relaxed.cif,-0.31419474,NaSrCdHg_gen_5,8.0,0.0
MatterGen-base,formula_Nb2Ir2C_gen_815_relaxed.cif,0.00029257685,-1.2229611351125721e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb2Ir2C_gen_815_relaxed.cif,-0.51149404,Nb2Ir2C_gen_815,4.2,2.9257477676655586
MatterGen-base,formula_Pr2BPd11Pb4_gen_4313_relaxed.cif,-0.00060433894,-6.734794646454208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2BPd11Pb4_gen_4313_relaxed.cif,-0.5019033,Pr2BPd11Pb4_gen_4313,4.444444444444445,2.5651991956922657
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MatterGen-base,formula_NiSn_gen_2408_relaxed.cif,0.0008779466,-0.8787709559811144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiSn_gen_2408_relaxed.cif,-0.17553662,NiSn_gen_2408,5.916666666666667,2.289771944005681
MatterGen-base,formula_NbNiIr_gen_8456_relaxed.cif,-0.0005778149,-0.0441410253724509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbNiIr_gen_8456_relaxed.cif,-0.46907458,NbNiIr_gen_8456,10.333333333333334,1.699673171197595
MatterGen-base,formula_Pr2DyLu_gen_5167_relaxed.cif,-0.0008624494,-0.2662336201874237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2DyLu_gen_5167_relaxed.cif,0.013589025,Pr2DyLu_gen_5167,12.0,0.0
MatterGen-base,formula_NdCdIn3_gen_10670_relaxed.cif,0.00018027425,-0.0173809736561003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdCdIn3_gen_10670_relaxed.cif,-0.36348823,NdCdIn3_gen_10670,12.0,0.0
MatterGen-base,formula_NdHoGa2_gen_3778_relaxed.cif,-0.0007131174,-7.254926685862477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdHoGa2_gen_3778_relaxed.cif,-0.61468005,NdHoGa2_gen_3778,8.0,0.0
MatterGen-base,formula_NaSe_gen_9990_relaxed.cif,0.99967206,-2.210572998447617,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSe_gen_9990_relaxed.cif,-0.9890579,NaSe_gen_9990,4.333333333333333,2.173067468400883
MatterGen-base,formula_NaTe2Pb_gen_8418_relaxed.cif,0.997156,-0.5079572922028087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTe2Pb_gen_8418_relaxed.cif,-0.800408,NaTe2Pb_gen_8418,6.0,0.0
MatterGen-base,formula_Nb4ZnRh_gen_7523_relaxed.cif,0.0019150898,-8.688483695132978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb4ZnRh_gen_7523_relaxed.cif,-0.2191005,Nb4ZnRh_gen_7523,7.833333333333333,0.372677996249965
MatterGen-base,formula_Pr2NdHgO_gen_6615_relaxed.cif,-0.000924509,-7.652439877285117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2NdHgO_gen_6615_relaxed.cif,-1.4669137,Pr2NdHgO_gen_6615,4.8,3.919183588453085
MatterGen-base,formula_Pd2PtAu_gen_9111_relaxed.cif,0.00043034926,-7.836995032460122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pd2PtAu_gen_9111_relaxed.cif,-0.040460497,Pd2PtAu_gen_9111,12.0,0.0
MatterGen-base,formula_Pr2HSe_gen_4166_relaxed.cif,0.0046071745,-0.7414437653406349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2HSe_gen_4166_relaxed.cif,-1.3639736,Pr2HSe_gen_4166,3.25,2.277608394786075
MatterGen-base,formula_NbMo2W_gen_1175_relaxed.cif,-6.389618e-05,-1.1106272591386069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbMo2W_gen_1175_relaxed.cif,-0.08372707,NbMo2W_gen_1175,8.0,0.0
MatterGen-base,formula_NiAuSe2_gen_1746_relaxed.cif,0.0003605187,-1.0519357864446209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiAuSe2_gen_1746_relaxed.cif,-0.522229,NiAuSe2_gen_1746,3.0,0.7071067811865476
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MatterGen-base,formula_Pd3(PtAu2)2_gen_6727_relaxed.cif,0.0006414838,-5.1366219903855714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pd3(PtAu2)2_gen_6727_relaxed.cif,-0.038953543,Pd3(PtAu2)2_gen_6727,12.0,0.0
MatterGen-base,formula_NaO2F_gen_9888_relaxed.cif,0.0016919374,-3.292313071295355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaO2F_gen_9888_relaxed.cif,-1.3752512,NaO2F_gen_9888,2.0,1.0
MatterGen-base,formula_Ni7Ir3_gen_3297_relaxed.cif,-0.0010698996,-0.0266084025453746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Ni7Ir3_gen_3297_relaxed.cif,0.013430119,Ni7Ir3_gen_3297,12.0,0.0
MatterGen-base,formula_NdSm12In7_gen_10915_relaxed.cif,0.00018844754,-0.008860930371961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSm12In7_gen_10915_relaxed.cif,-0.3348201,NdSm12In7_gen_10915,5.6,2.4576411454889016
MatterGen-base,formula_NaAs2RuPt_gen_5885_relaxed.cif,-0.002364628,-0.6373121367760647,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaAs2RuPt_gen_5885_relaxed.cif,-0.47235432,NaAs2RuPt_gen_5885,4.8,1.6000000000000003
MatterGen-base,formula_NaLaTlIn_gen_4725_relaxed.cif,-0.001023598,-0.7579104866620372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLaTlIn_gen_4725_relaxed.cif,-0.3074472,NaLaTlIn_gen_4725,12.0,0.0
MatterGen-base,formula_NaCa3(TmSe3)2_gen_4269_relaxed.cif,0.9990313,-1.1677220404110605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCa3(TmSe3)2_gen_4269_relaxed.cif,-2.0631855,NaCa3(TmSe3)2_gen_4269,6.0,0.0
MatterGen-base,formula_NaDy3(YSe4)2_gen_10111_relaxed.cif,0.9989008,-5.767227876353135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaDy3(YSe4)2_gen_10111_relaxed.cif,-2.0920823,NaDy3(YSe4)2_gen_10111,5.142857142857143,0.8329931278350429
MatterGen-base,formula_NdCdInAg_gen_965_relaxed.cif,3.5542995e-05,-3.3284186331522034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdCdInAg_gen_965_relaxed.cif,-0.3580945,NdCdInAg_gen_965,8.0,0.0
MatterGen-base,formula_NiMoAs2_gen_6324_relaxed.cif,0.0001482889,-0.0848755616007102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiMoAs2_gen_6324_relaxed.cif,-0.26706025,NiMoAs2_gen_6324,5.5,0.5
MatterGen-base,formula_Nd4Cd2Ge3Ir_gen_3121_relaxed.cif,0.0009889863,1.498855279655171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd4Cd2Ge3Ir_gen_3121_relaxed.cif,-0.72417426,Nd4Cd2Ge3Ir_gen_3121,3.6,2.244994432064365
MatterGen-base,formula_Pr2Tm10Rh7_gen_7338_relaxed.cif,-0.0006680079,-0.3038112564704947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Tm10Rh7_gen_7338_relaxed.cif,-0.7518971,Pr2Tm10Rh7_gen_7338,3.8947368421052633,1.6825649855942926
MatterGen-base,formula_NbVIrPt_gen_6694_relaxed.cif,-3.4101307e-05,-8.721607621273255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbVIrPt_gen_6694_relaxed.cif,-0.58715135,NbVIrPt_gen_6694,12.0,0.0
MatterGen-base,formula_NaIn3_gen_3108_relaxed.cif,-0.0015940182,-0.0190451751584229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaIn3_gen_3108_relaxed.cif,-0.09868281,NaIn3_gen_3108,10.25,1.299038105676658
MatterGen-base,formula_Pr2TmSb3Rh4_gen_8105_relaxed.cif,-0.0015343726,-0.0160174058256662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2TmSb3Rh4_gen_8105_relaxed.cif,-0.9413452,Pr2TmSb3Rh4_gen_8105,6.0,3.03315017762062
MatterGen-base,formula_Pr2MgAlGa6_gen_4832_relaxed.cif,-0.00065390766,-0.1832278148732552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2MgAlGa6_gen_4832_relaxed.cif,-0.47084475,Pr2MgAlGa6_gen_4832,5.2,3.6000000000000005
MatterGen-base,formula_Pr2Sm(TlTe2)3_gen_3213_relaxed.cif,1.0011644,-0.2385506447740499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Sm(TlTe2)3_gen_3213_relaxed.cif,-1.1048095,Pr2Sm(TlTe2)3_gen_3213,5.5,0.5
MatterGen-base,formula_NdSmTlAu_gen_10911_relaxed.cif,-0.0002297163,-5.280433668759436e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSmTlAu_gen_10911_relaxed.cif,-0.5276449,NdSmTlAu_gen_10911,8.0,0.0
MatterGen-base,formula_Nd3(AlCu2)2_gen_10210_relaxed.cif,-5.1554292e-05,-0.3365511782285602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3(AlCu2)2_gen_10210_relaxed.cif,-0.3310416,Nd3(AlCu2)2_gen_10210,4.888888888888889,2.3778816176702997
MatterGen-base,formula_Nd2MgCd3_gen_5057_relaxed.cif,-0.00071991235,-0.0109396210214265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2MgCd3_gen_5057_relaxed.cif,-0.3281684,Nd2MgCd3_gen_5057,6.666666666666667,5.185449728701348
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MatterGen-base,formula_NdBePt3_gen_9119_relaxed.cif,-0.000797458,-6.58471630324268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdBePt3_gen_9119_relaxed.cif,-0.9550506,NdBePt3_gen_9119,3.6,2.5768197453450252
MatterGen-base,formula_NaY2Cl7_gen_4536_relaxed.cif,1.0011798,-0.6559525407466641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaY2Cl7_gen_4536_relaxed.cif,-2.5937817,NaY2Cl7_gen_4536,3.4,1.8547236990991407
MatterGen-base,formula_Nd3Te2As_gen_8905_relaxed.cif,0.00031644106,-7.882926362744496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Te2As_gen_8905_relaxed.cif,-1.6572461,Nd3Te2As_gen_8905,5.0,1.1547005383792515
MatterGen-base,formula_NaLiCa2F5_gen_9486_relaxed.cif,1.00012,-0.1977300740856063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLiCa2F5_gen_9486_relaxed.cif,-3.5093222,NaLiCa2F5_gen_9486,3.888888888888889,1.9688939051854832
MatterGen-base,formula_Nb3(MoW)2_gen_8495_relaxed.cif,0.001597546,-4.725886657251024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb3(MoW)2_gen_8495_relaxed.cif,-0.09193688,Nb3(MoW)2_gen_8495,8.0,0.0
MatterGen-base,formula_Pr2Sm(Ho2Mg)2_gen_1356_relaxed.cif,-0.000822559,-0.4541035442239382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Sm(Ho2Mg)2_gen_1356_relaxed.cif,-0.00889799,Pr2Sm(Ho2Mg)2_gen_1356,12.0,0.0
MatterGen-base,formula_NiPtRh_gen_3515_relaxed.cif,-0.00057300925,-8.242798667157252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiPtRh_gen_3515_relaxed.cif,-0.035948277,NiPtRh_gen_3515,11.0,1.4142135623730951
MatterGen-base,formula_NdOsO6_gen_3655_relaxed.cif,-0.007489767,-1.582859868485359e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdOsO6_gen_3655_relaxed.cif,-2.207066,NdOsO6_gen_3655,2.25,2.165063509461097
MatterGen-base,formula_Nd2NiN2_gen_6023_relaxed.cif,0.0002670288,-1.752015009124143e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2NiN2_gen_6023_relaxed.cif,-1.2188259,Nd2NiN2_gen_6023,2.8,1.8330302779823358
MatterGen-base,formula_NaCuIrS3_gen_10005_relaxed.cif,1.0046321,-1.3763186448713845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaCuIrS3_gen_10005_relaxed.cif,-0.86204827,NaCuIrS3_gen_10005,4.5,1.5
MatterGen-base,formula_Nd5Dy2Cd_gen_9273_relaxed.cif,-0.0007876605,-0.0346323782132434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd5Dy2Cd_gen_9273_relaxed.cif,-0.056006327,Nd5Dy2Cd_gen_9273,11.75,0.4330127018922193
MatterGen-base,formula_Nb2(PdAu)3_gen_518_relaxed.cif,0.000855498,-3.0325346332179554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb2(PdAu)3_gen_518_relaxed.cif,-0.30815887,Nb2(PdAu)3_gen_518,12.0,0.0
MatterGen-base,formula_Nd2Ho4MgSc_gen_6782_relaxed.cif,-0.001155965,-0.2045735814702916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Ho4MgSc_gen_6782_relaxed.cif,0.0014396757,Nd2Ho4MgSc_gen_6782,12.0,0.0
MatterGen-base,formula_Nb6Te8Mo_gen_8158_relaxed.cif,0.0021391772,-7.87718135176229e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb6Te8Mo_gen_8158_relaxed.cif,-0.6226198,Nb6Te8Mo_gen_8158,5.6,2.1228911104120876
MatterGen-base,formula_Nd3Pt2_gen_182_relaxed.cif,-0.00019970164,-0.3566807981394005,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Pt2_gen_182_relaxed.cif,-0.9153857,Nd3Pt2_gen_182,5.2,1.7204650534085255
MatterGen-base,formula_Nb2Rh3Se7_gen_11593_relaxed.cif,6.115809e-05,-0.2420201595175014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb2Rh3Se7_gen_11593_relaxed.cif,-0.89905894,Nb2Rh3Se7_gen_11593,4.666666666666667,1.1055415967851332
MatterGen-base,formula_NbAl_gen_1818_relaxed.cif,0.0006953664,-1.7479271294596697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbAl_gen_1818_relaxed.cif,-0.38551003,NbAl_gen_1818,12.0,0.0
MatterGen-base,formula_Pr13Cu6Ru_gen_5130_relaxed.cif,-0.00034809858,-5.61772767287212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr13Cu6Ru_gen_5130_relaxed.cif,-0.11624502,Pr13Cu6Ru_gen_5130,2.3,1.268857754044952
MatterGen-base,formula_Pr2SnPb_gen_1945_relaxed.cif,-4.8041344e-05,-0.0618915490624877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2SnPb_gen_1945_relaxed.cif,-0.6961558,Pr2SnPb_gen_1945,7.0,0.0
MatterGen-base,formula_NaTl2Cl9_gen_8501_relaxed.cif,1.000401,-0.1839080147599127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaTl2Cl9_gen_8501_relaxed.cif,-1.1935798,NaTl2Cl9_gen_8501,2.1666666666666665,1.3437096247164249
MatterGen-base,formula_NdTl5Pd_gen_9389_relaxed.cif,4.8492104e-05,-4.315656577189873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdTl5Pd_gen_9389_relaxed.cif,-0.26152965,NdTl5Pd_gen_9389,6.285714285714286,3.9897828696482693
MatterGen-base,formula_Pr2ErCd6Ag_gen_4308_relaxed.cif,-0.0011978149,-0.9201025454594876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2ErCd6Ag_gen_4308_relaxed.cif,-0.32238424,Pr2ErCd6Ag_gen_4308,6.2,3.4
MatterGen-base,formula_NbPd6Au_gen_6013_relaxed.cif,0.00011311844,-1.0745237751558545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbPd6Au_gen_6013_relaxed.cif,-0.29070914,NbPd6Au_gen_6013,12.0,0.0
MatterGen-base,formula_NdBC_gen_10238_relaxed.cif,0.00085342675,-10.118798394248536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdBC_gen_10238_relaxed.cif,-0.3245572,NdBC_gen_10238,2.3333333333333335,1.8856180831641267
MatterGen-base,formula_Nb3AlH3_gen_10698_relaxed.cif,0.00087793916,-0.6112189605380747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb3AlH3_gen_10698_relaxed.cif,-0.3533026,Nb3AlH3_gen_10698,6.857142857142857,6.998542122237651
MatterGen-base,formula_Nd2HBr2N_gen_10304_relaxed.cif,1.0001302,-0.0410982562149901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2HBr2N_gen_10304_relaxed.cif,-1.760885,Nd2HBr2N_gen_10304,4.333333333333333,0.9428090415820634
MatterGen-base,formula_Pr2ScTl_gen_11007_relaxed.cif,-0.00087044016,-1.2245021425145484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2ScTl_gen_11007_relaxed.cif,-0.18902719,Pr2ScTl_gen_11007,10.0,0.0
MatterGen-base,formula_NdHo(ScSb2)2_gen_9983_relaxed.cif,-0.0014265105,-7.208922261056055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdHo(ScSb2)2_gen_9983_relaxed.cif,-1.114388,NdHo(ScSb2)2_gen_9983,6.0,0.0
MatterGen-base,formula_NiPd2Au_gen_4598_relaxed.cif,0.0003163144,-8.956314860043824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NiPd2Au_gen_4598_relaxed.cif,-0.041771337,NiPd2Au_gen_4598,10.0,2.0
MatterGen-base,formula_NdYSnPb_gen_5506_relaxed.cif,-5.298853e-05,-0.7848566598871554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdYSnPb_gen_5506_relaxed.cif,-0.64141,NdYSnPb_gen_5506,12.0,0.0
MatterGen-base,formula_NaSr2ErF8_gen_5023_relaxed.cif,1.0016518,-1.5535244231793714e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSr2ErF8_gen_5023_relaxed.cif,-4.1277256,NaSr2ErF8_gen_5023,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Pr2Ga3Hg_gen_4525_relaxed.cif,-0.0012644753,-0.8678158346161892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Ga3Hg_gen_4525_relaxed.cif,-0.6122551,Pr2Ga3Hg_gen_4525,6.0,4.242640687119285
MatterGen-base,formula_Pr2Nd3HoTe6_gen_7145_relaxed.cif,0.001409702,-0.8089316737716955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2Nd3HoTe6_gen_7145_relaxed.cif,-1.6115644,Pr2Nd3HoTe6_gen_7145,6.0,0.0
MatterGen-base,formula_NaSnSb_gen_6625_relaxed.cif,-0.00059076026,-0.0460416972813335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSnSb_gen_6625_relaxed.cif,-0.28846514,NaSnSb_gen_6625,5.666666666666667,2.560381915956203
MatterGen-base,formula_Pr2CuPt3_gen_5412_relaxed.cif,-0.00158602,-0.0158098785574699,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2CuPt3_gen_5412_relaxed.cif,-0.9159405,Pr2CuPt3_gen_5412,6.0,4.242640687119285
MatterGen-base,formula_NbCo3_gen_4425_relaxed.cif,-0.0005820766,-1.3396483440274985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NbCo3_gen_4425_relaxed.cif,-0.16302846,NbCo3_gen_4425,10.5,0.8660254037844386
MatterGen-base,formula_NaLuO2_gen_8146_relaxed.cif,0.99939036,-0.3849240884820549,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaLuO2_gen_8146_relaxed.cif,-3.2886407,NaLuO2_gen_8146,4.5,1.5
MatterGen-base,formula_NaMgSn3Cl11_gen_8185_relaxed.cif,1.000021,-0.3669009852438658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaMgSn3Cl11_gen_8185_relaxed.cif,-1.6435834,NaMgSn3Cl11_gen_8185,2.5,1.5
MatterGen-base,formula_Nd2Cu4Ge3Pd_gen_9046_relaxed.cif,-3.2007694e-05,-0.0198835152802679,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd2Cu4Ge3Pd_gen_9046_relaxed.cif,-0.5337571,Nd2Cu4Ge3Pd_gen_9046,6.8,4.621688003316537
MatterGen-base,formula_Nb2Fe3Ru_gen_1806_relaxed.cif,-0.00044836104,-7.71571554863313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb2Fe3Ru_gen_1806_relaxed.cif,-0.18687712,Nb2Fe3Ru_gen_1806,9.333333333333334,4.714045207910316
MatterGen-base,formula_NdAs2Rh3_gen_11949_relaxed.cif,-0.0012021437,-8.205197350147857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdAs2Rh3_gen_11949_relaxed.cif,-0.81338584,NdAs2Rh3_gen_11949,7.0,4.281744192888376
MatterGen-base,formula_NaSi2Pt3_gen_3459_relaxed.cif,-0.0005280562,-0.424075767436934,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NaSi2Pt3_gen_3459_relaxed.cif,-0.63068986,NaSi2Pt3_gen_3459,4.833333333333333,2.544056253745625
MatterGen-base,formula_Nb4Sn_gen_11630_relaxed.cif,0.0022769421,-7.269063661020386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nb4Sn_gen_11630_relaxed.cif,-0.10756603,Nb4Sn_gen_11630,8.8,1.5999999999999999
MatterGen-base,formula_Pr2EuIn_gen_4726_relaxed.cif,-0.0013890639,-6.625581402663153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Pr2EuIn_gen_4726_relaxed.cif,-0.25104254,Pr2EuIn_gen_4726,12.0,0.0
MatterGen-base,formula_Nd3Tl5Au2_gen_1734_relaxed.cif,0.0006949231,-0.5327297778432186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_Nd3Tl5Au2_gen_1734_relaxed.cif,-0.46372566,Nd3Tl5Au2_gen_1734,5.2,2.6381811916545845
MatterGen-base,formula_NdSmZnAu_gen_1474_relaxed.cif,-0.0008115284,2.2330489411820228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part1/formula_NdSmZnAu_gen_1474_relaxed.cif,-0.5406827,NdSmZnAu_gen_1474,8.0,0.0
MatterGen-base,formula_LaNd6Dy3Ho2_gen_11921_relaxed.cif,-0.0002797246,-0.6883701971440505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_LaNd6Dy3Ho2_gen_11921_relaxed.cif,0.01769033,LaNd6Dy3Ho2_gen_11921,12.0,0.0
MatterGen-base,formula_Li2CdHRh_gen_5316_relaxed.cif,-0.0034500211,-2.281195778361038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_Li2CdHRh_gen_5316_relaxed.cif,-0.3458233,Li2CdHRh_gen_5316,4.0,4.0
MatterGen-base,formula_LiCo2Ag2MoF12_gen_3081_relaxed.cif,1.0009304,-0.0443744043756649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_LiCo2Ag2MoF12_gen_3081_relaxed.cif,-2.2241309,LiCo2Ag2MoF12_gen_3081,2.5,1.3437096247164249
MatterGen-base,formula_LiCuTeO4_gen_3931_relaxed.cif,0.0038049296,-0.1454320913486152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_LiCuTeO4_gen_3931_relaxed.cif,-1.514236,LiCuTeO4_gen_3931,3.2857142857142856,1.0301575072754254
MatterGen-base,formula_LiCa2Er3(CuTe4)2_gen_5922_relaxed.cif,1.001506,-0.0308218609413248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_LiCa2Er3(CuTe4)2_gen_5922_relaxed.cif,-1.2441893,LiCa2Er3(CuTe4)2_gen_5922,3.8125,1.8103435447450298
MatterGen-base,formula_Li2BeGeO4_gen_9537_relaxed.cif,0.9984243,-0.0956577292998099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_Li2BeGeO4_gen_9537_relaxed.cif,-2.5190313,Li2BeGeO4_gen_9537,3.0,1.0
MatterGen-base,formula_Li9Mg2Al_gen_6818_relaxed.cif,-0.0017297901,-1.5289318776371506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_Li9Mg2Al_gen_6818_relaxed.cif,-0.02417332,Li9Mg2Al_gen_6818,8.416666666666666,0.4930066485916347
MatterGen-base,formula_Li2ZnHg_gen_2927_relaxed.cif,-0.0039394945,-3.9757912095283924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_Li2ZnHg_gen_2927_relaxed.cif,-0.2647585,Li2ZnHg_gen_2927,8.0,0.0
MatterGen-base,formula_LaNdHgPb_gen_4937_relaxed.cif,-0.0015715621,-3.8511222577894427e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_LaNdHgPb_gen_4937_relaxed.cif,-0.5584146,LaNdHgPb_gen_4937,8.0,0.0
MatterGen-base,formula_LiHo2Ru_gen_9341_relaxed.cif,-0.00056079775,-7.235771678418054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_LiHo2Ru_gen_9341_relaxed.cif,-0.26193035,LiHo2Ru_gen_9341,8.0,0.0
MatterGen-base,formula_LaSmOs_gen_5114_relaxed.cif,-0.0023783855,-4.93917060388144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_LaSmOs_gen_5114_relaxed.cif,-0.13055299,LaSmOs_gen_5114,3.3333333333333335,1.247219128924647
MatterGen-base,formula_La6CoSi2Br3_gen_8902_relaxed.cif,0.00058735535,-8.737036422465176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_La6CoSi2Br3_gen_8902_relaxed.cif,-1.2059577,La6CoSi2Br3_gen_8902,4.5,1.5
MatterGen-base,formula_LaPb2Au_gen_2052_relaxed.cif,-0.0010622144,-0.0386568592341595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_LaPb2Au_gen_2052_relaxed.cif,-0.5001839,LaPb2Au_gen_2052,12.0,0.0
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MatterGen-base,formula_Li2Sn5Hg_gen_50_relaxed.cif,0.002905555,-5.174930290266904e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu1_part2/formula_Li2Sn5Hg_gen_50_relaxed.cif,-0.17193368,Li2Sn5Hg_gen_50,12.0,0.0
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MatterGen-base,formula_Tb9Mg2_gen_5460_relaxed.cif,-0.0010909326,-2.7583454237786258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb9Mg2_gen_5460_relaxed.cif,0.0061385036,Tb9Mg2_gen_5460,12.0,0.0
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MatterGen-base,formula_TbPr2SmY3_gen_10799_relaxed.cif,-0.000783924,-0.0524120326803551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbPr2SmY3_gen_10799_relaxed.cif,0.021063566,TbPr2SmY3_gen_10799,11.142857142857142,0.989743318610787
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MatterGen-base,formula_Tl3Cd(SbSe3)2_gen_3494_relaxed.cif,1.0005943,-1.0981570715222166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3Cd(SbSe3)2_gen_3494_relaxed.cif,-0.3932042,Tl3Cd(SbSe3)2_gen_3494,4.166666666666667,1.2133516482134197
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MatterGen-base,formula_TaNb3(VW)2_gen_344_relaxed.cif,0.0019196682,-1.0761801222547561e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaNb3(VW)2_gen_344_relaxed.cif,-0.08347658,TaNb3(VW)2_gen_344,8.0,0.0
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MatterGen-base,formula_TlCdHg_gen_2250_relaxed.cif,-0.0015274808,-0.0016060834920864,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCdHg_gen_2250_relaxed.cif,-0.032723233,TlCdHg_gen_2250,8.0,3.265986323710904
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MatterGen-base,formula_TbCe_gen_3449_relaxed.cif,-0.0005998537,-7.675584775406756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbCe_gen_3449_relaxed.cif,0.13438538,TbCe_gen_3449,12.0,0.0
MatterGen-base,formula_Tl2InSnAu4_gen_6707_relaxed.cif,0.0007308759,-5.3872259923973166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2InSnAu4_gen_6707_relaxed.cif,-0.09119919,Tl2InSnAu4_gen_6707,5.75,0.4330127018922193
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MatterGen-base,formula_TlCd3Sn_gen_11688_relaxed.cif,-0.00090346485,-0.3163896051298264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCd3Sn_gen_11688_relaxed.cif,-0.03861901,TlCd3Sn_gen_11688,6.8,1.469693845669907
MatterGen-base,formula_TbLu2Be_gen_5767_relaxed.cif,-0.0016431808,-8.309932642969878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbLu2Be_gen_5767_relaxed.cif,0.0053976923,TbLu2Be_gen_5767,7.0,3.3166247903554
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MatterGen-base,formula_Tb3Ho3MgTe8_gen_4936_relaxed.cif,0.99884546,-8.659297937429637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Ho3MgTe8_gen_4936_relaxed.cif,-1.5566782,Tb3Ho3MgTe8_gen_4936,5.6,0.4898979485566356
MatterGen-base,formula_Tb3AlTl3S8_gen_2890_relaxed.cif,1.0020839,-0.265085996258178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3AlTl3S8_gen_2890_relaxed.cif,-1.6606023,Tb3AlTl3S8_gen_2890,3.1333333333333333,1.9275776393067945
MatterGen-base,formula_TiNiSn_gen_4171_relaxed.cif,0.00020208955,-3.016922977997634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiNiSn_gen_4171_relaxed.cif,-0.45516676,TiNiSn_gen_4171,8.0,2.943920288775949
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MatterGen-base,formula_Ti2ReMo_gen_3458_relaxed.cif,-0.00014568865,-1.1791681132063985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2ReMo_gen_3458_relaxed.cif,-0.3419202,Ti2ReMo_gen_3458,8.0,0.0
MatterGen-base,formula_Tb2Pr(SmS2)3_gen_8981_relaxed.cif,-0.0007298328,-3.7759853128466256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Pr(SmS2)3_gen_8981_relaxed.cif,-2.2566795,Tb2Pr(SmS2)3_gen_8981,6.0,0.0
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MatterGen-base,formula_TbSmRuPb_gen_2037_relaxed.cif,0.000154078,-0.0060895438834804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSmRuPb_gen_2037_relaxed.cif,-0.40640962,TbSmRuPb_gen_2037,7.0,3.3166247903554
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MatterGen-base,formula_Ti3VAs3_gen_5062_relaxed.cif,-0.00055573136,-1.4246667336259515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti3VAs3_gen_5062_relaxed.cif,-0.7701607,Ti3VAs3_gen_5062,6.428571428571429,1.761261143705422
MatterGen-base,formula_Ta_gen_39_relaxed.cif,0.00069218874,-9.979414259519277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ta_gen_39_relaxed.cif,-0.045775026,Ta_gen_39,8.0,0.0
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MatterGen-base,formula_Tb2Nd(SmTe2)3_gen_4649_relaxed.cif,0.000987906,-1.141785459169839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Nd(SmTe2)3_gen_4649_relaxed.cif,-1.5545076,Tb2Nd(SmTe2)3_gen_4649,6.0,0.0
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MatterGen-base,formula_Ti3PtN_gen_1155_relaxed.cif,-0.0015325248,-3.3293017802293337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti3PtN_gen_1155_relaxed.cif,-1.2555404,Ti3PtN_gen_1155,4.8,3.919183588453085
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MatterGen-base,formula_Te4Pd3_gen_9286_relaxed.cif,-0.0003841035,-8.40055473433409e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Te4Pd3_gen_9286_relaxed.cif,-0.39343333,Te4Pd3_gen_9286,5.142857142857143,1.355261854357877
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MatterGen-base,formula_TiCuF6_gen_9975_relaxed.cif,1.0021466,-0.8493715667501863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiCuF6_gen_9975_relaxed.cif,-2.9958375,TiCuF6_gen_9975,2.5,1.5811388300841898
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MatterGen-base,formula_TbNdIrPd_gen_10339_relaxed.cif,-5.2168965e-05,-7.125088971580552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNdIrPd_gen_10339_relaxed.cif,-0.82953477,TbNdIrPd_gen_10339,8.0,0.0
MatterGen-base,formula_Tl5(BiSb)2_gen_9322_relaxed.cif,-0.00020179898,-3.705186387278395e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl5(BiSb)2_gen_9322_relaxed.cif,0.016194,Tl5(BiSb)2_gen_9322,6.0,2.9059326290271157
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MatterGen-base,formula_Tb2SmYErTm_gen_7839_relaxed.cif,-0.0008367449,-0.1865901543468563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2SmYErTm_gen_7839_relaxed.cif,0.055894494,Tb2SmYErTm_gen_7839,3.6666666666666665,1.8856180831641267
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MatterGen-base,formula_Tl2HgPdI_gen_1247_relaxed.cif,0.0006725341,-0.3398145892225913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2HgPdI_gen_1247_relaxed.cif,-0.4249533,Tl2HgPdI_gen_1247,4.8,3.919183588453085
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MatterGen-base,formula_TbSc2Cu2Bi3S10_gen_8859_relaxed.cif,0.9993714,-0.196874047252028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSc2Cu2Bi3S10_gen_8859_relaxed.cif,-1.3013991,TbSc2Cu2Bi3S10_gen_8859,3.2222222222222223,1.511274500970605
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MatterGen-base,formula_Tl(HgI3)2_gen_6160_relaxed.cif,0.99858093,-0.0151035258567344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl(HgI3)2_gen_6160_relaxed.cif,-0.4079079,Tl(HgI3)2_gen_6160,2.5555555555555554,1.3425606637327303
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MatterGen-base,formula_TiPRh2_gen_11930_relaxed.cif,-9.614974e-05,-1.3572146382195274e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiPRh2_gen_11930_relaxed.cif,-0.9757273,TiPRh2_gen_11930,4.75,1.7853571071357126
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MatterGen-base,formula_Tl3Ag5I12_gen_11710_relaxed.cif,0.99907815,-0.0092752145613399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3Ag5I12_gen_11710_relaxed.cif,-0.32000017,Tl3Ag5I12_gen_11710,3.3,1.307669683062202
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MatterGen-base,formula_Tl2Cu4HgBr8_gen_10086_relaxed.cif,0.99838257,-0.0154993919812985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2Cu4HgBr8_gen_10086_relaxed.cif,-0.5667057,Tl2Cu4HgBr8_gen_10086,2.8666666666666667,1.2578641509408806
MatterGen-base,formula_TaMnRe2_gen_2679_relaxed.cif,-0.00012913346,-7.664543726450727e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaMnRe2_gen_2679_relaxed.cif,-0.11714749,TaMnRe2_gen_2679,8.0,0.0
MatterGen-base,formula_TiGaRh2_gen_8404_relaxed.cif,-0.0017213598,-1.8726077342966687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiGaRh2_gen_8404_relaxed.cif,-0.85041165,TiGaRh2_gen_8404,10.0,0.0
MatterGen-base,formula_Tb(HoCd)2_gen_6483_relaxed.cif,-0.0016719922,-7.190825330404461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb(HoCd)2_gen_6483_relaxed.cif,-0.2474538,Tb(HoCd)2_gen_6483,8.0,3.03315017762062
MatterGen-base,formula_TiNbAlMo_gen_5579_relaxed.cif,0.00032906234,-8.900126122194964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiNbAlMo_gen_5579_relaxed.cif,-0.30530742,TiNbAlMo_gen_5579,8.0,0.0
MatterGen-base,formula_Tb(Zn2Si)2_gen_6280_relaxed.cif,-0.0013743937,-1.3155304855256144e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb(Zn2Si)2_gen_6280_relaxed.cif,-0.29586685,Tb(Zn2Si)2_gen_6280,6.0,2.5634797778466227
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MatterGen-base,formula_Tb2Ge2Pt_gen_5874_relaxed.cif,0.00035393238,-0.5105342355065425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Ge2Pt_gen_5874_relaxed.cif,-0.99261904,Tb2Ge2Pt_gen_5874,4.4,1.3564659966250536
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MatterGen-base,formula_Tb4Cd_gen_2406_relaxed.cif,-0.0013083294,-0.2585600699006551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4Cd_gen_2406_relaxed.cif,-0.09536926,Tb4Cd_gen_2406,9.6,1.5405626677721789
MatterGen-base,formula_Tb2CuHg_gen_4044_relaxed.cif,-0.0016129501,-7.654192094915501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2CuHg_gen_4044_relaxed.cif,-0.3474353,Tb2CuHg_gen_4044,8.0,0.0
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MatterGen-base,formula_Tl2NiCl4_gen_7719_relaxed.cif,1.000416,-1.0876942190300605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2NiCl4_gen_7719_relaxed.cif,-1.1702687,Tl2NiCl4_gen_7719,3.4285714285714284,3.063944369932459
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MatterGen-base,formula_Tb2SmTmSe4_gen_9497_relaxed.cif,-0.00086168945,-1.0940573059083083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2SmTmSe4_gen_9497_relaxed.cif,-1.9857296,Tb2SmTmSe4_gen_9497,6.0,0.0
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MatterGen-base,formula_TlAg(MoO4)2_gen_9512_relaxed.cif,0.020115184,-0.1102414875487759,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlAg(MoO4)2_gen_9512_relaxed.cif,-1.5516417,TlAg(MoO4)2_gen_9512,2.8333333333333335,3.210226714043037
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MatterGen-base,formula_Ti3Hg_gen_4383_relaxed.cif,-0.0016155727,7.05327873209338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti3Hg_gen_4383_relaxed.cif,0.0033132732,Ti3Hg_gen_4383,12.0,0.0
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MatterGen-base,formula_Tl2SnHg2_gen_9163_relaxed.cif,0.0007532276,-0.3446982310737805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2SnHg2_gen_9163_relaxed.cif,-0.013411477,Tl2SnHg2_gen_9163,7.4,3.6110940170535573
MatterGen-base,formula_Ti(GaSe2)2_gen_8929_relaxed.cif,0.00038119033,-0.1899086412729818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti(GaSe2)2_gen_8929_relaxed.cif,-0.73589766,Ti(GaSe2)2_gen_8929,5.428571428571429,0.9035079029052513
MatterGen-base,formula_TbGe2H2Pt5_gen_669_relaxed.cif,-0.00051780045,-0.1142136112463951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbGe2H2Pt5_gen_669_relaxed.cif,-0.61044145,TbGe2H2Pt5_gen_669,2.5,2.1095023109728985
MatterGen-base,formula_Tl2Sn2(HgAu)3_gen_10267_relaxed.cif,0.00023487955,-0.0466653760863338,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2Sn2(HgAu)3_gen_10267_relaxed.cif,-0.071489386,Tl2Sn2(HgAu)3_gen_10267,5.2,1.7204650534085253
MatterGen-base,formula_TiHg_gen_1574_relaxed.cif,-0.0018159486,6.39774067547667e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiHg_gen_1574_relaxed.cif,0.07418847,TiHg_gen_1574,12.0,0.0
MatterGen-base,formula_Ti2BeCr_gen_1824_relaxed.cif,-0.0012467131,-1.0178317463320121e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2BeCr_gen_1824_relaxed.cif,-0.085110314,Ti2BeCr_gen_1824,8.0,0.0
MatterGen-base,formula_Tl4Bi2Pb3_gen_5270_relaxed.cif,-0.0006598681,-5.3997013661810384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl4Bi2Pb3_gen_5270_relaxed.cif,-0.006818071,Tl4Bi2Pb3_gen_5270,11.722222222222221,0.7307192465536614
MatterGen-base,formula_TlGa2_gen_8913_relaxed.cif,-0.0011843853,-0.9415857981517846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlGa2_gen_8913_relaxed.cif,-0.019657388,TlGa2_gen_8913,6.666666666666667,3.7712361663282534
MatterGen-base,formula_TiNi2(AgS3)2_gen_10651_relaxed.cif,-7.8585e-05,-0.0384594860821817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiNi2(AgS3)2_gen_10651_relaxed.cif,-0.82700837,TiNi2(AgS3)2_gen_10651,3.909090909090909,1.504813214295168
MatterGen-base,formula_Tl3Pb_gen_8110_relaxed.cif,0.0013088286,-5.148313700905556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3Pb_gen_8110_relaxed.cif,0.014138654,Tl3Pb_gen_8110,12.0,0.0
MatterGen-base,formula_TbMgSc6_gen_5906_relaxed.cif,-0.0016018227,-1.684974453411999e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbMgSc6_gen_5906_relaxed.cif,0.031091854,TbMgSc6_gen_5906,12.0,0.0
MatterGen-base,formula_TbLuCuNi_gen_1417_relaxed.cif,-0.0012789741,-7.19507407719005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbLuCuNi_gen_1417_relaxed.cif,-0.32299984,TbLuCuNi_gen_1417,8.0,0.0
MatterGen-base,formula_Tb2Co2Ge2C_gen_11032_relaxed.cif,-1.9606203e-05,-1.1423328691906597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Co2Ge2C_gen_11032_relaxed.cif,-0.6305799,Tb2Co2Ge2C_gen_11032,2.0,0.7559289460184544
MatterGen-base,formula_Tl2(InPb)5_gen_1789_relaxed.cif,0.00041568652,-0.0070476254634046,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2(InPb)5_gen_1789_relaxed.cif,-0.02363202,Tl2(InPb)5_gen_1789,12.0,0.0
MatterGen-base,formula_TbMgCuPd_gen_7328_relaxed.cif,-0.0015549213,-1.2809983616924486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbMgCuPd_gen_7328_relaxed.cif,-0.52941054,TbMgCuPd_gen_7328,8.0,0.0
MatterGen-base,formula_Tb4Sm5Ru_gen_5798_relaxed.cif,2.3633242e-05,-7.5814891807617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4Sm5Ru_gen_5798_relaxed.cif,-0.10807341,Tb4Sm5Ru_gen_5798,7.0,4.795831523312719
MatterGen-base,formula_Tb2YLu_gen_8716_relaxed.cif,-0.0003624484,-0.9621663565968316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2YLu_gen_8716_relaxed.cif,0.017734632,Tb2YLu_gen_8716,12.0,0.0
MatterGen-base,formula_TiRu2RhC_gen_11215_relaxed.cif,-0.00036277622,-1.1920231123660228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiRu2RhC_gen_11215_relaxed.cif,-0.41519034,TiRu2RhC_gen_11215,4.8,3.919183588453085
MatterGen-base,formula_Tl6Cu2AgF9_gen_552_relaxed.cif,0.0023536496,-0.7739936498117913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl6Cu2AgF9_gen_552_relaxed.cif,-1.6977582,Tl6Cu2AgF9_gen_552,2.111111111111111,1.048220125784067
MatterGen-base,formula_TbDyYHo_gen_4873_relaxed.cif,-0.0009989068,-0.822385693293074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbDyYHo_gen_4873_relaxed.cif,0.020154208,TbDyYHo_gen_4873,12.0,0.0
MatterGen-base,formula_Tb2AlAu_gen_9327_relaxed.cif,-0.00016445294,-1.1865081676502396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2AlAu_gen_9327_relaxed.cif,-0.65827864,Tb2AlAu_gen_9327,8.0,0.0
MatterGen-base,formula_Tl11HgPb_gen_8186_relaxed.cif,0.00011217594,-0.007257922446468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl11HgPb_gen_8186_relaxed.cif,0.02292578,Tl11HgPb_gen_8186,9.23076923076923,1.1200169060431568
MatterGen-base,formula_Tb2Tm2BiPbC_gen_6178_relaxed.cif,-0.00073894113,-1.4257140656816458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Tm2BiPbC_gen_6178_relaxed.cif,-0.6786252,Tb2Tm2BiPbC_gen_6178,4.285714285714286,3.3685217493004562
MatterGen-base,formula_Tb2Pr3Dy6Tm_gen_403_relaxed.cif,-0.00090432167,-0.2948644359795512,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Pr3Dy6Tm_gen_403_relaxed.cif,0.02006358,Tb2Pr3Dy6Tm_gen_403,12.0,0.0
MatterGen-base,formula_TaNb2SnH_gen_10211_relaxed.cif,0.00014019012,-1.9642512603611986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaNb2SnH_gen_10211_relaxed.cif,-0.255508,TaNb2SnH_gen_10211,4.0,4.0
MatterGen-base,formula_Tb2CdP_gen_7299_relaxed.cif,-0.0008579418,3.846302856595937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2CdP_gen_7299_relaxed.cif,-0.9581158,Tb2CdP_gen_7299,4.5,1.5
MatterGen-base,formula_TiMoO5F_gen_69_relaxed.cif,1.0008663,-4.4128809401535385,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiMoO5F_gen_69_relaxed.cif,-2.302912,TiMoO5F_gen_69,2.25,1.3919410907075054
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MatterGen-base,formula_TbYHg2_gen_9128_relaxed.cif,-0.002429597,-6.009192482057702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbYHg2_gen_9128_relaxed.cif,-0.47943962,TbYHg2_gen_9128,8.0,0.0
MatterGen-base,formula_Tb7Y4Pb_gen_3220_relaxed.cif,0.0009948872,-0.200409871217479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb7Y4Pb_gen_3220_relaxed.cif,-0.086573124,Tb7Y4Pb_gen_3220,12.0,0.0
MatterGen-base,formula_Tb6AlTl_gen_1066_relaxed.cif,0.000115353614,-1.1315064298091764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb6AlTl_gen_1066_relaxed.cif,-0.19610162,Tb6AlTl_gen_1066,4.5,4.330127018922194
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MatterGen-base,formula_TbLuIn2_gen_4770_relaxed.cif,-3.9435923e-05,-3.4797535779683444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbLuIn2_gen_4770_relaxed.cif,-0.41535035,TbLuIn2_gen_4770,8.0,0.0
MatterGen-base,formula_Tb4HgF13_gen_8123_relaxed.cif,0.99884987,-5.114467644572705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4HgF13_gen_8123_relaxed.cif,-4.067288,Tb4HgF13_gen_8123,3.111111111111111,1.559518760846467
MatterGen-base,formula_TlCd3_gen_2566_relaxed.cif,-0.0036147758,-0.2365921565874233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCd3_gen_2566_relaxed.cif,-0.00961636,TlCd3_gen_2566,6.916666666666667,1.3819269959814167
MatterGen-base,formula_TiO2_gen_10028_relaxed.cif,0.9997859,-4.46795791510952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiO2_gen_10028_relaxed.cif,-3.314881,TiO2_gen_10028,1.6666666666666667,0.4714045207910317
MatterGen-base,formula_Tb12CuSb5_gen_6053_relaxed.cif,-3.232062e-05,-0.0141747629552817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb12CuSb5_gen_6053_relaxed.cif,-0.7634876,Tb12CuSb5_gen_6053,4.722222222222222,2.328699101681632
MatterGen-base,formula_Tl3Ga2HgBi3_gen_4818_relaxed.cif,-0.0009757355,1.2592228297825453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3Ga2HgBi3_gen_4818_relaxed.cif,-0.037643224,Tl3Ga2HgBi3_gen_4818,4.666666666666667,2.6246692913372702
MatterGen-base,formula_TaTiAl2_gen_5684_relaxed.cif,0.00039271265,-0.0567041476715641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaTiAl2_gen_5684_relaxed.cif,-0.3537997,TaTiAl2_gen_5684,12.0,0.0
MatterGen-base,formula_Tb2In2(SnTe3)3_gen_2059_relaxed.cif,0.99878085,-1.1949598799791274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2In2(SnTe3)3_gen_2059_relaxed.cif,-0.8285836,Tb2In2(SnTe3)3_gen_2059,4.4375,1.1709371246996996
MatterGen-base,formula_Tb3In(PS)2_gen_9239_relaxed.cif,0.99890065,-0.0587961982178733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3In(PS)2_gen_9239_relaxed.cif,-1.6690298,Tb3In(PS)2_gen_9239,5.25,1.0897247358851685
MatterGen-base,formula_TbEuCu2_gen_5151_relaxed.cif,-0.0020224117,-0.4386844907674657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbEuCu2_gen_5151_relaxed.cif,-0.13926068,TbEuCu2_gen_5151,8.0,3.6742346141747673
MatterGen-base,formula_Tb4SnSe3_gen_10134_relaxed.cif,0.00043830648,-8.459921992219509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4SnSe3_gen_10134_relaxed.cif,-1.7628869,Tb4SnSe3_gen_10134,6.0,0.0
MatterGen-base,formula_Tl7Hg4_gen_5000_relaxed.cif,0.00021614507,-0.1763054355064324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl7Hg4_gen_5000_relaxed.cif,-0.013428062,Tl7Hg4_gen_5000,5.7272727272727275,0.9620913858416693
MatterGen-base,formula_Tb2Al2Pd_gen_3084_relaxed.cif,0.00035452098,-0.4441463219164375,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Al2Pd_gen_3084_relaxed.cif,-0.6729944,Tb2Al2Pd_gen_3084,4.8,1.8330302779823362
MatterGen-base,formula_Ti3Cu3(BiO6)2_gen_2060_relaxed.cif,-0.0022514053,-0.1198224267924596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti3Cu3(BiO6)2_gen_2060_relaxed.cif,-2.2602813,Ti3Cu3(BiO6)2_gen_2060,2.8,1.1661903789690602
MatterGen-base,formula_Tb2NdY_gen_6795_relaxed.cif,-9.813905e-05,-0.3088378037475965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2NdY_gen_6795_relaxed.cif,0.019189864,Tb2NdY_gen_6795,12.0,0.0
MatterGen-base,formula_Tb4PbAu_gen_7928_relaxed.cif,-0.00047552586,-0.5152407405946824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4PbAu_gen_7928_relaxed.cif,-0.6375904,Tb4PbAu_gen_7928,6.0,1.4142135623730951
MatterGen-base,formula_Tb3Nd_gen_1653_relaxed.cif,-0.00067827106,-0.5187620565045354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Nd_gen_1653_relaxed.cif,0.01837717,Tb3Nd_gen_1653,12.0,0.0
MatterGen-base,formula_Ti2ReRh_gen_6809_relaxed.cif,-0.00063355267,3.556760445533984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2ReRh_gen_6809_relaxed.cif,-0.70278883,Ti2ReRh_gen_6809,8.0,0.0
MatterGen-base,formula_TbEr2(TlSe2)3_gen_8029_relaxed.cif,1.0005611,-0.2035830384876124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbEr2(TlSe2)3_gen_8029_relaxed.cif,-1.4166819,TbEr2(TlSe2)3_gen_8029,4.5,1.5
MatterGen-base,formula_TaMoIrPt_gen_4868_relaxed.cif,-0.0001109913,-0.0235803293692661,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaMoIrPt_gen_4868_relaxed.cif,-0.5661123,TaMoIrPt_gen_4868,12.0,0.0
MatterGen-base,formula_TbY2In3_gen_10566_relaxed.cif,0.0010959208,-6.553400705468063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbY2In3_gen_10566_relaxed.cif,-0.46569037,TbY2In3_gen_10566,12.0,0.0
MatterGen-base,formula_Tl3Sb_gen_4691_relaxed.cif,0.004209902,-0.6911615017659762,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3Sb_gen_4691_relaxed.cif,0.13519305,Tl3Sb_gen_4691,8.0,0.0
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MatterGen-base,formula_TiCrOsW_gen_2989_relaxed.cif,-0.0013237707,-8.74574737904259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiCrOsW_gen_2989_relaxed.cif,-0.30315554,TiCrOsW_gen_2989,8.0,0.0
MatterGen-base,formula_Tb2Be4Si3Rh_gen_211_relaxed.cif,-0.00019203126,-2.2035278096669333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Be4Si3Rh_gen_211_relaxed.cif,-0.6288846,Tb2Be4Si3Rh_gen_211,6.8,4.621688003316537
MatterGen-base,formula_TbDy5Tm3_gen_8603_relaxed.cif,-0.0009808727,-0.4209049779465456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbDy5Tm3_gen_8603_relaxed.cif,0.014246032,TbDy5Tm3_gen_8603,12.0,0.0
MatterGen-base,formula_TaTiIrOs_gen_8461_relaxed.cif,-0.00072670355,-2.4354774030197675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaTiIrOs_gen_8461_relaxed.cif,-0.68409884,TaTiIrOs_gen_8461,12.0,0.0
MatterGen-base,formula_TiNiS2_gen_6957_relaxed.cif,-0.0025768839,-0.0902969830713585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiNiS2_gen_6957_relaxed.cif,-1.2917963,TiNiS2_gen_6957,4.083333333333333,1.4976833963009524
MatterGen-base,formula_Tb12Fe2Co3Bi_gen_11001_relaxed.cif,-0.0022713728,-7.842882493725011e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb12Fe2Co3Bi_gen_11001_relaxed.cif,-0.22791633,Tb12Fe2Co3Bi_gen_11001,3.5555555555555554,2.5867659392939593
MatterGen-base,formula_Tb8Dy3Tm5_gen_8442_relaxed.cif,-0.0012931712,-0.2377435531083755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb8Dy3Tm5_gen_8442_relaxed.cif,0.022441432,Tb8Dy3Tm5_gen_8442,12.0,0.0
MatterGen-base,formula_TbY3Ir2_gen_29_relaxed.cif,-0.00051548705,-7.557886501488425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbY3Ir2_gen_29_relaxed.cif,-0.68935716,TbY3Ir2_gen_29,5.5,2.217355782608345
MatterGen-base,formula_TbNd3Ho3Mg_gen_2249_relaxed.cif,-0.00051479414,-0.2072207588940227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNd3Ho3Mg_gen_2249_relaxed.cif,0.009451434,TbNd3Ho3Mg_gen_2249,12.0,0.0
MatterGen-base,formula_Tb3Er5Pt4_gen_10680_relaxed.cif,-0.0007105656,1.8084498906740103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Er5Pt4_gen_10680_relaxed.cif,-1.0162627,Tb3Er5Pt4_gen_10680,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Tl2Cu2Ag(AuCl4)2_gen_11159_relaxed.cif,1.0010034,-8.630160779249861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2Cu2Ag(AuCl4)2_gen_11159_relaxed.cif,-0.88281786,Tl2Cu2Ag(AuCl4)2_gen_11159,2.6666666666666665,1.5347819244295116
MatterGen-base,formula_Te4Mo(WSe)2_gen_9098_relaxed.cif,0.99054587,-0.0260104919177781,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Te4Mo(WSe)2_gen_9098_relaxed.cif,-0.45686597,Te4Mo(WSe)2_gen_9098,4.0,1.4142135623730951
MatterGen-base,formula_TiNbNiW_gen_2301_relaxed.cif,0.0008417368,6.825463988781374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiNbNiW_gen_2301_relaxed.cif,-0.09962306,TiNbNiW_gen_2301,8.0,0.0
MatterGen-base,formula_TlCd2In_gen_8507_relaxed.cif,-0.0035845153,-0.2760441346720279,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCd2In_gen_8507_relaxed.cif,-0.0036523938,TlCd2In_gen_8507,8.375,1.2183492931011204
MatterGen-base,formula_TbNdDyCd_gen_10523_relaxed.cif,-0.000373438,-9.257979542915404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNdDyCd_gen_10523_relaxed.cif,-0.15562733,TbNdDyCd_gen_10523,7.0,3.3166247903554
MatterGen-base,formula_TbSn3_gen_8648_relaxed.cif,0.0005371645,-5.928693065188506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSn3_gen_8648_relaxed.cif,-0.45699164,TbSn3_gen_8648,12.0,0.0
MatterGen-base,formula_Tl2Ge(SbS2)3_gen_1211_relaxed.cif,0.9995949,-1.0023084123800243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2Ge(SbS2)3_gen_1211_relaxed.cif,-0.6087135,Tl2Ge(SbS2)3_gen_1211,2.5,1.0408329997330663
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MatterGen-base,formula_Tl2NiPbO6_gen_11904_relaxed.cif,0.999331,-0.0268354060797156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2NiPbO6_gen_11904_relaxed.cif,-1.1946877,Tl2NiPbO6_gen_11904,3.9,1.3747727084867518
MatterGen-base,formula_TbHo2Ir9_gen_8139_relaxed.cif,9.377301e-05,-1.0377303430218063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbHo2Ir9_gen_8139_relaxed.cif,-0.62586397,TbHo2Ir9_gen_8139,7.5,2.0615528128088303
MatterGen-base,formula_Ti5P_gen_10602_relaxed.cif,-0.00095366687,-0.8920648588036756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti5P_gen_10602_relaxed.cif,-0.38387352,Ti5P_gen_10602,10.0,1.632993161855452
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MatterGen-base,formula_Tb3Dy_gen_801_relaxed.cif,-0.00092614815,-0.0590896988799599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Dy_gen_801_relaxed.cif,0.025751024,Tb3Dy_gen_801,12.0,0.0
MatterGen-base,formula_TiGaCuAu_gen_2577_relaxed.cif,0.0001473464,-0.0390279836073993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiGaCuAu_gen_2577_relaxed.cif,-0.32440478,TiGaCuAu_gen_2577,12.0,0.0
MatterGen-base,formula_Tb15Al4O_gen_6155_relaxed.cif,-0.00088606775,-0.0143935668451863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb15Al4O_gen_6155_relaxed.cif,-0.46290508,Tb15Al4O_gen_6155,4.35,2.4140215409146624
MatterGen-base,formula_Tl2CuI4_gen_1396_relaxed.cif,0.9964454,-0.1815026991314021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2CuI4_gen_1396_relaxed.cif,-0.54560083,Tl2CuI4_gen_1396,2.2857142857142856,1.4846149779161804
MatterGen-base,formula_TiAlZn2_gen_10499_relaxed.cif,0.00076628104,-0.0870637052870284,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiAlZn2_gen_10499_relaxed.cif,-0.27481005,TiAlZn2_gen_10499,12.0,0.0
MatterGen-base,formula_Ti2PdRh3_gen_9647_relaxed.cif,-0.00175675,-0.0656723296372124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2PdRh3_gen_9647_relaxed.cif,-0.7598779,Ti2PdRh3_gen_9647,7.833333333333333,1.0671873729054748
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MatterGen-base,formula_Tl5Cd2S5_gen_3194_relaxed.cif,0.99897444,-0.6032040069578656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl5Cd2S5_gen_3194_relaxed.cif,-0.66798306,Tl5Cd2S5_gen_3194,2.75,1.0103629710818451
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MatterGen-base,formula_Tb6As2SeS3_gen_7945_relaxed.cif,-0.00066574663,-9.790617956297084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb6As2SeS3_gen_7945_relaxed.cif,-2.0178182,Tb6As2SeS3_gen_7945,6.0,0.0
MatterGen-base,formula_TbSm2Al_gen_6455_relaxed.cif,-0.00050377846,-0.016995926375188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSm2Al_gen_6455_relaxed.cif,-0.14806813,TbSm2Al_gen_6455,6.0,1.4142135623730951
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MatterGen-base,formula_Ti2VPd_gen_7237_relaxed.cif,-0.00087796524,-1.0406944642321525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2VPd_gen_7237_relaxed.cif,-0.22118321,Ti2VPd_gen_7237,8.0,0.0
MatterGen-base,formula_Tl2CdPb_gen_3151_relaxed.cif,-0.00064932555,-0.3885771267864855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2CdPb_gen_3151_relaxed.cif,-0.00263305,Tl2CdPb_gen_3151,12.0,0.0
MatterGen-base,formula_TbErTeS_gen_2149_relaxed.cif,0.9977697,-0.073994565296533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbErTeS_gen_2149_relaxed.cif,-1.8969623,TbErTeS_gen_2149,4.5,1.5
MatterGen-base,formula_TbSm3TmSc_gen_5169_relaxed.cif,-0.0010218732,-0.5178182889172533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSm3TmSc_gen_5169_relaxed.cif,0.016408354,TbSm3TmSc_gen_5169,12.0,0.0
MatterGen-base,formula_TbNd2Os_gen_5619_relaxed.cif,-0.0001674369,-5.5983826806695946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNd2Os_gen_5619_relaxed.cif,-0.121958315,TbNd2Os_gen_5619,3.5,1.5
MatterGen-base,formula_TbHo2_gen_4727_relaxed.cif,-0.000887502,-0.6086186538802687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbHo2_gen_4727_relaxed.cif,0.020594731,TbHo2_gen_4727,12.0,0.0
MatterGen-base,formula_Tb4GeBr5_gen_4407_relaxed.cif,-0.0013798103,-6.631950716323259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4GeBr5_gen_4407_relaxed.cif,-1.8159832,Tb4GeBr5_gen_4407,4.2,0.8717797887081347
MatterGen-base,formula_Ti3SnH3_gen_1076_relaxed.cif,-0.000114269555,-3.635876961918982e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti3SnH3_gen_1076_relaxed.cif,-0.56004596,Ti3SnH3_gen_1076,6.857142857142857,6.998542122237651
MatterGen-base,formula_Tb10Tl4HO3_gen_2952_relaxed.cif,-0.0003848225,-0.4075564365707125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb10Tl4HO3_gen_2952_relaxed.cif,-1.3579041,Tb10Tl4HO3_gen_2952,3.5555555555555554,2.1659542988464366
MatterGen-base,formula_Tb5Sm2Dy2Er_gen_10046_relaxed.cif,-0.0009027794,1.0889855677321956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb5Sm2Dy2Er_gen_10046_relaxed.cif,0.030928165,Tb5Sm2Dy2Er_gen_10046,8.8,1.4696938456699067
MatterGen-base,formula_Tb2ZnPt_gen_9767_relaxed.cif,-0.00096101314,-0.6921577674141648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2ZnPt_gen_9767_relaxed.cif,-0.8172684,Tb2ZnPt_gen_9767,8.0,0.0
MatterGen-base,formula_Tb3Ga3Cu2_gen_6631_relaxed.cif,-0.0014258623,-2.056362756569377,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Ga3Cu2_gen_6631_relaxed.cif,-0.4667561,Tb3Ga3Cu2_gen_6631,4.375,1.996089927833914
MatterGen-base,formula_Tb2Sm6DyHo3_gen_7601_relaxed.cif,-0.00045714527,-0.3013029648047429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Sm6DyHo3_gen_7601_relaxed.cif,0.021433681,Tb2Sm6DyHo3_gen_7601,12.0,0.0
MatterGen-base,formula_Tl2Se_gen_874_relaxed.cif,-0.0008100346,-0.2989110976242969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2Se_gen_874_relaxed.cif,-0.4309877,Tl2Se_gen_874,4.0,1.4142135623730951
MatterGen-base,formula_Tb2MnGa4Ni3_gen_9906_relaxed.cif,-0.001423467,-0.0387731474610369,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2MnGa4Ni3_gen_9906_relaxed.cif,-0.53152,Tb2MnGa4Ni3_gen_9906,6.8,4.621688003316537
MatterGen-base,formula_Ti2MnCd_gen_9399_relaxed.cif,-0.0018425658,-0.4122019894095254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2MnCd_gen_9399_relaxed.cif,-0.169353,Ti2MnCd_gen_9399,7.0,3.3166247903554
MatterGen-base,formula_TbTmPd_gen_4009_relaxed.cif,-0.00014533103,-0.0334411014643158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbTmPd_gen_4009_relaxed.cif,-0.6714115,TbTmPd_gen_4009,5.666666666666667,1.699673171197595
MatterGen-base,formula_TlGaBiAu_gen_7337_relaxed.cif,-0.00072433427,-0.0869216303253558,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlGaBiAu_gen_7337_relaxed.cif,-0.09882137,TlGaBiAu_gen_7337,3.75,1.299038105676658
MatterGen-base,formula_Tl3RhCl6_gen_4655_relaxed.cif,0.0020786524,-1.1180052189376417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3RhCl6_gen_4655_relaxed.cif,-1.1988679,Tl3RhCl6_gen_4655,2.6,2.0591260281974
MatterGen-base,formula_Tb(MnGe)2_gen_10158_relaxed.cif,-0.0007909499,-6.013741009968602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb(MnGe)2_gen_10158_relaxed.cif,-0.46982896,Tb(MnGe)2_gen_10158,6.8,4.621688003316537
MatterGen-base,formula_Tb2FeN4_gen_9107_relaxed.cif,-0.0007709414,-3.089554339618301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2FeN4_gen_9107_relaxed.cif,-1.1512643,Tb2FeN4_gen_9107,1.7142857142857142,1.0301575072754254
MatterGen-base,formula_TbBe2CoIr_gen_9244_relaxed.cif,-0.0007196665,-0.0615711511584814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbBe2CoIr_gen_9244_relaxed.cif,-0.5226059,TbBe2CoIr_gen_9244,6.8,5.6
MatterGen-base,formula_TbSm2Ho_gen_2311_relaxed.cif,-0.00034003705,-0.6535433259097083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSm2Ho_gen_2311_relaxed.cif,0.022200719,TbSm2Ho_gen_2311,12.0,0.0
MatterGen-base,formula_Ti2Ni2HPd2_gen_4884_relaxed.cif,-0.0004980266,-9.228814641266222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2Ni2HPd2_gen_4884_relaxed.cif,-0.5230086,Ti2Ni2HPd2_gen_4884,5.857142857142857,4.189393799604337
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MatterGen-base,formula_TiV(PbO3)2_gen_7130_relaxed.cif,0.9983256,-1.767337493925378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiV(PbO3)2_gen_7130_relaxed.cif,-2.4163625,TiV(PbO3)2_gen_7130,2.0,1.0954451150103321
MatterGen-base,formula_Tb2DyY4Tm_gen_10472_relaxed.cif,-0.0008609928,-0.8843624278980052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2DyY4Tm_gen_10472_relaxed.cif,0.017793179,Tb2DyY4Tm_gen_10472,12.0,0.0
MatterGen-base,formula_Tb4Nd2Y5_gen_6107_relaxed.cif,-0.00025498495,-1.47565673521987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4Nd2Y5_gen_6107_relaxed.cif,0.027453125,Tb4Nd2Y5_gen_6107,8.0,4.112066501054051
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MatterGen-base,formula_Tb4HC_gen_4393_relaxed.cif,0.00022147596,-1.627389792599257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4HC_gen_4393_relaxed.cif,-0.34732085,Tb4HC_gen_4393,4.0,1.632993161855452
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MatterGen-base,formula_TbEr2Co_gen_2536_relaxed.cif,-0.0010502487,-0.909987324041955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbEr2Co_gen_2536_relaxed.cif,-0.14866617,TbEr2Co_gen_2536,7.0,3.3166247903554
MatterGen-base,formula_Tb2ErAlO_gen_11735_relaxed.cif,-0.0005630776,-7.874066866343943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2ErAlO_gen_11735_relaxed.cif,-1.526655,Tb2ErAlO_gen_11735,4.8,3.919183588453085
MatterGen-base,formula_Tl2CdO3_gen_4628_relaxed.cif,0.0038656145,-0.8887593380494185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2CdO3_gen_4628_relaxed.cif,-1.1761827,Tl2CdO3_gen_4628,3.0,1.0
MatterGen-base,formula_Tb8TePbO8_gen_6320_relaxed.cif,0.0020864531,-0.2286466078389551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb8TePbO8_gen_6320_relaxed.cif,-3.2569823,Tb8TePbO8_gen_6320,3.9444444444444446,1.1772011166898384
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MatterGen-base,formula_TiCu(TeO4)2_gen_10899_relaxed.cif,1.0020771,-0.8675701629061976,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiCu(TeO4)2_gen_10899_relaxed.cif,-1.8438607,TiCu(TeO4)2_gen_10899,2.4166666666666665,1.3202482931462383
MatterGen-base,formula_TiBMoW2_gen_2690_relaxed.cif,0.0005254485,-1.0945290438779697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiBMoW2_gen_2690_relaxed.cif,-0.33256257,TiBMoW2_gen_2690,4.8,2.1354156504062622
MatterGen-base,formula_Ti7Co6P7_gen_11381_relaxed.cif,-0.0015093684,-1.7813012691732596e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti7Co6P7_gen_11381_relaxed.cif,-1.0430163,Ti7Co6P7_gen_11381,4.25,1.920286436967152
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MatterGen-base,formula_Tb5SmZn3Co4_gen_9433_relaxed.cif,-0.0019803196,-7.610083993249702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb5SmZn3Co4_gen_9433_relaxed.cif,-0.22114098,Tb5SmZn3Co4_gen_9433,4.538461538461538,1.78089798504465
MatterGen-base,formula_Ti2Cu2P3O13_gen_6635_relaxed.cif,0.0025963932,-0.8424525954759204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2Cu2P3O13_gen_6635_relaxed.cif,-2.5678413,Ti2Cu2P3O13_gen_6635,1.75,1.0897247358851685
MatterGen-base,formula_TiNbGa_gen_708_relaxed.cif,0.0008938685,-4.036267493434293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiNbGa_gen_708_relaxed.cif,-0.39793748,TiNbGa_gen_708,8.0,4.242640687119285
MatterGen-base,formula_Tb5Hg(PdPt)2_gen_9791_relaxed.cif,-0.00090422854,-0.0373513293658201,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb5Hg(PdPt)2_gen_9791_relaxed.cif,-0.9452523,Tb5Hg(PdPt)2_gen_9791,6.1,1.8138357147217055
MatterGen-base,formula_TlAgBiPb_gen_677_relaxed.cif,0.001287736,-0.6426594111257397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlAgBiPb_gen_677_relaxed.cif,0.01566635,TlAgBiPb_gen_677,10.0,2.0
MatterGen-base,formula_TbDyY2N4_gen_4744_relaxed.cif,0.99902785,-9.213945958911321e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbDyY2N4_gen_4744_relaxed.cif,-1.8357451,TbDyY2N4_gen_4744,6.0,0.0
MatterGen-base,formula_Tb2CeLu_gen_3994_relaxed.cif,-0.00081932545,-4.139848826840772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2CeLu_gen_3994_relaxed.cif,0.01473695,Tb2CeLu_gen_3994,12.0,0.0
MatterGen-base,formula_Tb2(GeIr)3_gen_5902_relaxed.cif,0.00018002838,-1.2503343381145366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2(GeIr)3_gen_5902_relaxed.cif,-0.8498373,Tb2(GeIr)3_gen_5902,4.75,2.165063509461097
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MatterGen-base,formula_Ti4Zn5Ir11_gen_11262_relaxed.cif,-0.0006515831,-0.0203383166571387,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti4Zn5Ir11_gen_11262_relaxed.cif,-0.57452434,Ti4Zn5Ir11_gen_11262,12.0,0.0
MatterGen-base,formula_Tb2(YEr)3_gen_3807_relaxed.cif,-0.0011045747,-0.9201126748354342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2(YEr)3_gen_3807_relaxed.cif,0.016153157,Tb2(YEr)3_gen_3807,12.0,0.0
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MatterGen-base,formula_Tb3Ag2Au3_gen_7783_relaxed.cif,7.262826e-05,-0.6427143710602471,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Ag2Au3_gen_7783_relaxed.cif,-0.68002665,Tb3Ag2Au3_gen_7783,9.0,1.0
MatterGen-base,formula_TlAg2PtCl8_gen_6068_relaxed.cif,0.99988735,-0.6806545709311649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlAg2PtCl8_gen_6068_relaxed.cif,-0.92857814,TlAg2PtCl8_gen_6068,2.6666666666666665,1.7950549357115013
MatterGen-base,formula_TbTmHgOs_gen_2731_relaxed.cif,-0.0006373562,-3.8138162662525454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbTmHgOs_gen_2731_relaxed.cif,-0.35259736,TbTmHgOs_gen_2731,7.0,3.3166247903554
MatterGen-base,formula_TbNdRh2_gen_1049_relaxed.cif,-0.0009909943,-0.6781391901632662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNdRh2_gen_1049_relaxed.cif,-0.79115427,TbNdRh2_gen_1049,8.0,0.0
MatterGen-base,formula_Ti2CuAg5S8_gen_165_relaxed.cif,0.004040472,-1.0529643275815748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2CuAg5S8_gen_165_relaxed.cif,-0.8583422,Ti2CuAg5S8_gen_165,3.875,1.0532687216470449
MatterGen-base,formula_TiVF6_gen_1319_relaxed.cif,0.0057099015,-1.5319574312657485e-06,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiVF6_gen_1319_relaxed.cif,-3.4201434,TiVF6_gen_1319,3.0,1.7320508075688772
MatterGen-base,formula_Tb3Er3GeSb2_gen_8258_relaxed.cif,-0.0005712956,-3.0342113970907454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Er3GeSb2_gen_8258_relaxed.cif,-0.8373575,Tb3Er3GeSb2_gen_8258,7.666666666666667,2.9814239699997196
MatterGen-base,formula_Te2Mo3W3S4_gen_8801_relaxed.cif,-0.0012654513,-7.482808152583687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Te2Mo3W3S4_gen_8801_relaxed.cif,-0.6357359,Te2Mo3W3S4_gen_8801,4.5,1.5
MatterGen-base,formula_Tl2CdHg_gen_8062_relaxed.cif,-0.0015988052,-0.1696363181003868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2CdHg_gen_8062_relaxed.cif,-0.020948604,Tl2CdHg_gen_8062,8.0,1.4142135623730951
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MatterGen-base,formula_TiIn2Au_gen_2987_relaxed.cif,-0.0008413233,-2.583489661162817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiIn2Au_gen_2987_relaxed.cif,-0.2309856,TiIn2Au_gen_2987,8.0,0.0
MatterGen-base,formula_Tl5Ga(SbS4)2_gen_1312_relaxed.cif,1.00076,-0.0618586578405242,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl5Ga(SbS4)2_gen_1312_relaxed.cif,-0.7362926,Tl5Ga(SbS4)2_gen_1312,2.625,1.6909686573085854
MatterGen-base,formula_Tl3HgAs_gen_11163_relaxed.cif,-0.00023741275,-5.360623006163229e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3HgAs_gen_11163_relaxed.cif,0.0029245913,Tl3HgAs_gen_11163,3.4,2.0591260281974
MatterGen-base,formula_TbPrScS_gen_2168_relaxed.cif,-0.0012650378,-0.5601190684206362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbPrScS_gen_2168_relaxed.cif,-1.119381,TbPrScS_gen_2168,6.0,3.6742346141747673
MatterGen-base,formula_TlCdSbAu_gen_5605_relaxed.cif,-0.0012349039,-0.1430185781663427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCdSbAu_gen_5605_relaxed.cif,-0.105484396,TlCdSbAu_gen_5605,4.0,1.224744871391589
MatterGen-base,formula_TbSi_gen_2070_relaxed.cif,-0.0002443269,-2.0691041649571697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSi_gen_2070_relaxed.cif,-0.7800667,TbSi_gen_2070,4.5,2.5
MatterGen-base,formula_TbNdTmMg_gen_805_relaxed.cif,-4.5519322e-05,-5.459783906483589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNdTmMg_gen_805_relaxed.cif,-0.008785084,TbNdTmMg_gen_805,9.0,1.7320508075688772
MatterGen-base,formula_Tb2TlHgTe4_gen_5611_relaxed.cif,0.99957454,-0.7351221492187402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2TlHgTe4_gen_5611_relaxed.cif,-1.0377263,Tb2TlHgTe4_gen_5611,5.0,1.224744871391589
MatterGen-base,formula_Tl2AgBr3_gen_5361_relaxed.cif,0.99826705,-0.5245524125868506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2AgBr3_gen_5361_relaxed.cif,-0.8537855,Tl2AgBr3_gen_5361,2.6666666666666665,1.7950549357115015
MatterGen-base,formula_Ti2NbPt_gen_5479_relaxed.cif,-0.0009780712,-1.2943522773434224,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2NbPt_gen_5479_relaxed.cif,-0.55544865,Ti2NbPt_gen_5479,8.0,0.0
MatterGen-base,formula_Tb2NdSm_gen_5409_relaxed.cif,-0.00027654693,-0.5162207236333837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2NdSm_gen_5409_relaxed.cif,0.01880081,Tb2NdSm_gen_5409,12.0,0.0
MatterGen-base,formula_Ti(HgI3)2_gen_10758_relaxed.cif,-3.749132e-05,-0.2080551129554337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti(HgI3)2_gen_10758_relaxed.cif,-0.72536063,Ti(HgI3)2_gen_10758,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_Tb2Ge7Pd_gen_5744_relaxed.cif,-0.00021189451,-0.1022249537157445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Ge7Pd_gen_5744_relaxed.cif,-0.5154416,Tb2Ge7Pd_gen_5744,4.6,3.4985711369071804
MatterGen-base,formula_Ti6ZnHg2N_gen_1643_relaxed.cif,-0.0011203066,-0.0587632578011581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti6ZnHg2N_gen_1643_relaxed.cif,-0.49480176,Ti6ZnHg2N_gen_1643,6.7,4.712748667179272
MatterGen-base,formula_TiAlReRh_gen_9957_relaxed.cif,-0.0012048744,-9.337682883510989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiAlReRh_gen_9957_relaxed.cif,-0.65874004,TiAlReRh_gen_9957,8.0,0.0
MatterGen-base,formula_TlH2F3_gen_7749_relaxed.cif,1.001267,-1.6368498586154705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlH2F3_gen_7749_relaxed.cif,-1.9356863,TlH2F3_gen_7749,2.0,1.8257418583505538
MatterGen-base,formula_TbCdPd2_gen_8344_relaxed.cif,-0.0011067614,-0.4221711264958811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbCdPd2_gen_8344_relaxed.cif,-0.69676936,TbCdPd2_gen_8344,9.5,0.5
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MatterGen-base,formula_Tb2Mn(TlS2)3_gen_1680_relaxed.cif,1.0018889,-2.7906750578934494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Mn(TlS2)3_gen_1680_relaxed.cif,-1.449327,Tb2Mn(TlS2)3_gen_1680,3.8333333333333335,2.266911751455907
MatterGen-base,formula_Tl3Hg3Au(SF)4_gen_4238_relaxed.cif,0.99918807,-0.1637015653012742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3Hg3Au(SF)4_gen_4238_relaxed.cif,-1.1243633,Tl3Hg3Au(SF)4_gen_4238,2.933333333333333,1.1234866364235148
MatterGen-base,formula_TiMo3_gen_6587_relaxed.cif,3.1184405e-05,-1.3164129936153744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiMo3_gen_6587_relaxed.cif,-0.16773447,TiMo3_gen_6587,8.0,0.0
MatterGen-base,formula_TlAgSe2_gen_9709_relaxed.cif,0.002286218,-0.0076128643582492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlAgSe2_gen_9709_relaxed.cif,-0.20376351,TlAgSe2_gen_9709,4.0,0.0
MatterGen-base,formula_Ti2NbIr_gen_5410_relaxed.cif,7.769093e-05,-1.5758536743367253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2NbIr_gen_5410_relaxed.cif,-0.48573315,Ti2NbIr_gen_5410,8.0,0.0
MatterGen-base,formula_TbNiP_gen_2017_relaxed.cif,-0.001054626,-0.0585912057379839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNiP_gen_2017_relaxed.cif,-1.2153993,TbNiP_gen_2017,6.0,4.242640687119285
MatterGen-base,formula_TbMgAl2CuPd3_gen_1871_relaxed.cif,-1.5679747e-05,-1.1128992507136473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbMgAl2CuPd3_gen_1871_relaxed.cif,-0.7684623,TbMgAl2CuPd3_gen_1871,6.25,1.479019945774904
MatterGen-base,formula_TbInCo2_gen_5430_relaxed.cif,-0.0011422969,-8.742999630750723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbInCo2_gen_5430_relaxed.cif,-0.2503767,TbInCo2_gen_5430,4.5,1.118033988749895
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MatterGen-base,formula_Te3MoWSe_gen_7380_relaxed.cif,0.9932436,-0.1220673668956631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Te3MoWSe_gen_7380_relaxed.cif,-0.47133017,Te3MoWSe_gen_7380,4.0,1.4142135623730951
MatterGen-base,formula_Tb13Ga3_gen_3619_relaxed.cif,-0.0019662455,-0.0172316034900573,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb13Ga3_gen_3619_relaxed.cif,-0.20398052,Tb13Ga3_gen_3619,4.0625,1.9833289565778038
MatterGen-base,formula_Tl9(Hg2Pb)2_gen_3161_relaxed.cif,-6.3858926e-05,-0.0017703881995876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl9(Hg2Pb)2_gen_3161_relaxed.cif,-0.0010624677,Tl9(Hg2Pb)2_gen_3161,8.133333333333333,0.33993463423951903
MatterGen-base,formula_Tb5Cu_gen_9243_relaxed.cif,-0.00081384555,-0.3923521327210632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb5Cu_gen_9243_relaxed.cif,-0.027009204,Tb5Cu_gen_9243,7.0,4.43471156521669
MatterGen-base,formula_TbNdYMg_gen_668_relaxed.cif,-1.4148653e-05,-8.298218976048122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNdYMg_gen_668_relaxed.cif,-0.018402696,TbNdYMg_gen_668,9.0,1.7320508075688772
MatterGen-base,formula_TaNb2Ru_gen_3281_relaxed.cif,0.00070568174,-7.923450666435531e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaNb2Ru_gen_3281_relaxed.cif,-0.21481046,TaNb2Ru_gen_3281,8.0,0.0
MatterGen-base,formula_Tb4TlHgRh2_gen_10114_relaxed.cif,-0.00056245923,-0.4950008014792937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4TlHgRh2_gen_10114_relaxed.cif,-0.5611435,Tb4TlHgRh2_gen_10114,8.0,0.0
MatterGen-base,formula_TlAgPbBr4_gen_5655_relaxed.cif,1.0000942,-0.2215299925957339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlAgPbBr4_gen_5655_relaxed.cif,-0.9173726,TlAgPbBr4_gen_5655,2.5714285714285716,1.6781914463529615
MatterGen-base,formula_TbZn4Co_gen_9992_relaxed.cif,-0.0020103827,-8.76016284286021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbZn4Co_gen_9992_relaxed.cif,-0.27877912,TbZn4Co_gen_9992,5.333333333333333,2.5603819159562025
MatterGen-base,formula_Ti2IrOs_gen_2839_relaxed.cif,-0.0011838302,-1.5250695670930292,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2IrOs_gen_2839_relaxed.cif,-0.8349595,Ti2IrOs_gen_2839,8.0,0.0
MatterGen-base,formula_Tb2Nd13_gen_7385_relaxed.cif,-5.7183206e-05,-0.5150833476029462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Nd13_gen_7385_relaxed.cif,0.032004908,Tb2Nd13_gen_7385,8.533333333333333,2.186829262247563
MatterGen-base,formula_Tb(GePd)2_gen_10568_relaxed.cif,0.00014777482,5.600476479663037e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb(GePd)2_gen_10568_relaxed.cif,-0.8064594,Tb(GePd)2_gen_10568,6.8,4.621688003316537
MatterGen-base,formula_Tb8GaRh5_gen_5581_relaxed.cif,-0.0009172708,-0.0293878979083034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb8GaRh5_gen_5581_relaxed.cif,-0.7493807,Tb8GaRh5_gen_5581,4.071428571428571,1.279748061940637
MatterGen-base,formula_Tb3Dy4Er4Sc_gen_6367_relaxed.cif,-0.0011068471,-0.4883454597826619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Dy4Er4Sc_gen_6367_relaxed.cif,0.015357479,Tb3Dy4Er4Sc_gen_6367,11.833333333333334,0.5527707983925667
MatterGen-base,formula_Ti2Nb2In_gen_6117_relaxed.cif,0.00063700974,-0.0149930601215479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2Nb2In_gen_6117_relaxed.cif,-0.06523859,Ti2Nb2In_gen_6117,7.6,0.7999999999999999
MatterGen-base,formula_Tl2SbCl7_gen_6179_relaxed.cif,1.0004623,-5.202772967119612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2SbCl7_gen_6179_relaxed.cif,-1.1942686,Tl2SbCl7_gen_6179,1.8,1.1661903789690602
MatterGen-base,formula_TlCuTe4_gen_3056_relaxed.cif,1.0020498,-5.9156963166077535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCuTe4_gen_3056_relaxed.cif,-0.5517545,TlCuTe4_gen_3056,4.5,2.362907813126304
MatterGen-base,formula_TbMnNiAs2_gen_9181_relaxed.cif,-0.0011473149,-0.2367181372029049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbMnNiAs2_gen_9181_relaxed.cif,-0.75192845,TbMnNiAs2_gen_9181,6.4,4.800000000000001
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MatterGen-base,formula_Tb3Mg2Ga_gen_11757_relaxed.cif,-0.0009697713,-8.085865647253606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Mg2Ga_gen_11757_relaxed.cif,-0.26160234,Tb3Mg2Ga_gen_11757,8.333333333333334,0.4714045207910317
MatterGen-base,formula_TbSb2_gen_9782_relaxed.cif,-0.0017592683,-0.506204880208597,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSb2_gen_9782_relaxed.cif,-0.7000344,TbSb2_gen_9782,7.333333333333333,0.9428090415820634
MatterGen-base,formula_TiCuPd_gen_7647_relaxed.cif,-0.0010089651,-1.2737002918359168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiCuPd_gen_7647_relaxed.cif,-0.36889854,TiCuPd_gen_7647,8.0,4.242640687119285
MatterGen-base,formula_TlBiPb7_gen_9873_relaxed.cif,-0.0017875582,-0.7983705279701807,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlBiPb7_gen_9873_relaxed.cif,-0.0058318526,TlBiPb7_gen_9873,9.11111111111111,2.469567863432541
MatterGen-base,formula_TlCd4Pb_gen_7107_relaxed.cif,-0.0026410744,-5.6376068585871815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCd4Pb_gen_7107_relaxed.cif,-0.020151675,TlCd4Pb_gen_7107,6.666666666666667,5.185449728701348
MatterGen-base,formula_TbHo3(Tm3Sc)2_gen_299_relaxed.cif,-0.0013723373,-0.287602696504348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbHo3(Tm3Sc)2_gen_299_relaxed.cif,0.0052513927,TbHo3(Tm3Sc)2_gen_299,12.0,0.0
MatterGen-base,formula_TbEr2CdPd4_gen_5072_relaxed.cif,-0.00043391436,-0.648084256669652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbEr2CdPd4_gen_5072_relaxed.cif,-0.8503696,TbEr2CdPd4_gen_5072,8.0,0.0
MatterGen-base,formula_Tl2SCl4_gen_10341_relaxed.cif,1.0025588,-0.5143337305819404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2SCl4_gen_10341_relaxed.cif,-0.95572376,Tl2SCl4_gen_10341,3.4285714285714284,3.063944369932459
MatterGen-base,formula_TlGa3_gen_4747_relaxed.cif,-0.001220502,-0.3624417280596253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlGa3_gen_4747_relaxed.cif,-0.029239506,TlGa3_gen_4747,6.5,2.0615528128088303
MatterGen-base,formula_Tb2SmHoP4_gen_9060_relaxed.cif,-0.0013315752,-1.070005976816128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2SmHoP4_gen_9060_relaxed.cif,-1.584656,Tb2SmHoP4_gen_9060,6.0,0.0
MatterGen-base,formula_Te4Pd_gen_2214_relaxed.cif,0.00077108294,-3.6432523023674944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Te4Pd_gen_2214_relaxed.cif,-0.46819767,Te4Pd_gen_2214,3.2,1.9390719429665317
MatterGen-base,formula_TiInPd4_gen_11488_relaxed.cif,-0.0010275729,-8.637851811860709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiInPd4_gen_11488_relaxed.cif,-0.6010945,TiInPd4_gen_11488,12.0,0.0
MatterGen-base,formula_TbEr2Zr_gen_10960_relaxed.cif,-4.6361238e-05,-0.8984391041728904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbEr2Zr_gen_10960_relaxed.cif,0.09703845,TbEr2Zr_gen_10960,12.0,0.0
MatterGen-base,formula_TbSmMgCd_gen_10209_relaxed.cif,-0.00068571046,-3.633631832831921e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbSmMgCd_gen_10209_relaxed.cif,-0.2117334,TbSmMgCd_gen_10209,8.0,0.0
MatterGen-base,formula_TbTm5Sb6_gen_1640_relaxed.cif,-0.0013605133,-6.330935819545877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbTm5Sb6_gen_1640_relaxed.cif,-1.1117215,TbTm5Sb6_gen_1640,6.0,0.0
MatterGen-base,formula_Tb3Al3CrGe2_gen_2888_relaxed.cif,0.0002543144,-1.1660462824383637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Al3CrGe2_gen_2888_relaxed.cif,-0.59115994,Tb3Al3CrGe2_gen_2888,6.666666666666667,1.699673171197595
MatterGen-base,formula_Tb3PrSmEr_gen_9999_relaxed.cif,-0.0005028248,-0.3794226575098752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3PrSmEr_gen_9999_relaxed.cif,0.019507661,Tb3PrSmEr_gen_9999,12.0,0.0
MatterGen-base,formula_Ti2CrGa_gen_7580_relaxed.cif,-0.0010275766,-1.1396278696470117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2CrGa_gen_7580_relaxed.cif,-0.3551814,Ti2CrGa_gen_7580,9.0,0.7071067811865476
MatterGen-base,formula_Tb3Y6Tm_gen_11493_relaxed.cif,-0.001901947,-0.4179933233972922,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Y6Tm_gen_11493_relaxed.cif,0.026780605,Tb3Y6Tm_gen_11493,8.65,2.7617928959282954
MatterGen-base,formula_Tb5GaBr6_gen_124_relaxed.cif,-0.0011330917,-1.1699079132871721e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb5GaBr6_gen_124_relaxed.cif,-1.6742363,Tb5GaBr6_gen_124,4.0,1.2909944487358056
MatterGen-base,formula_Tb2RhAu5_gen_4923_relaxed.cif,-6.216392e-05,-1.1139908100398002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2RhAu5_gen_4923_relaxed.cif,-0.6307879,Tb2RhAu5_gen_4923,7.25,2.9047375096555625
MatterGen-base,formula_Tl3Sb2_gen_10362_relaxed.cif,9.061396e-05,-0.0495463659965335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3Sb2_gen_10362_relaxed.cif,0.002014324,Tl3Sb2_gen_10362,4.6,1.8547236990991407
MatterGen-base,formula_Tb2ZnIr_gen_8631_relaxed.cif,-0.00030239671,-4.220715153687574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2ZnIr_gen_8631_relaxed.cif,-0.6571355,Tb2ZnIr_gen_8631,7.0,0.7071067811865476
MatterGen-base,formula_TaTi2Cu_gen_8532_relaxed.cif,-0.0006966032,-0.7524707523791698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaTi2Cu_gen_8532_relaxed.cif,-0.123248026,TaTi2Cu_gen_8532,12.0,0.0
MatterGen-base,formula_TiVCO8_gen_11461_relaxed.cif,0.9997444,-2.8167953641591588,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiVCO8_gen_11461_relaxed.cif,-2.0305076,TiVCO8_gen_11461,2.0,1.044465935734187
MatterGen-base,formula_Tl13Hg6_gen_9967_relaxed.cif,0.0004137084,-5.4079370748645454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl13Hg6_gen_9967_relaxed.cif,-0.006459847,Tl13Hg6_gen_9967,6.315789473684211,1.2999041089714178
MatterGen-base,formula_TaMo(PbO3)2_gen_5218_relaxed.cif,0.9983144,-0.8063508815399287,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaMo(PbO3)2_gen_5218_relaxed.cif,-2.2717001,TaMo(PbO3)2_gen_5218,3.4,1.7435595774162693
MatterGen-base,formula_TbCuSi2Rh_gen_8323_relaxed.cif,0.00073087215,-0.2121352186259363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbCuSi2Rh_gen_8323_relaxed.cif,-0.84039867,TbCuSi2Rh_gen_8323,6.8,4.621688003316537
MatterGen-base,formula_TbCeY2_gen_3156_relaxed.cif,4.4811517e-05,-6.164954586714654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbCeY2_gen_3156_relaxed.cif,0.041233853,TbCeY2_gen_3156,12.0,0.0
MatterGen-base,formula_TbMgPd2_gen_8996_relaxed.cif,-0.001617752,-9.3025525134301e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbMgPd2_gen_8996_relaxed.cif,-0.79313314,TbMgPd2_gen_8996,9.0,0.7071067811865476
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MatterGen-base,formula_Tb2PrSmSb4_gen_7557_relaxed.cif,-0.00046242028,-8.005952968579202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2PrSmSb4_gen_7557_relaxed.cif,-1.2417399,Tb2PrSmSb4_gen_7557,6.0,0.0
MatterGen-base,formula_TiBePt_gen_4772_relaxed.cif,-0.0012666881,-8.82303517673604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiBePt_gen_4772_relaxed.cif,-0.754068,TiBePt_gen_4772,8.0,4.242640687119285
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MatterGen-base,formula_TbDyCoRu_gen_7948_relaxed.cif,-0.0008908771,-6.683381880809311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbDyCoRu_gen_7948_relaxed.cif,-0.24951021,TbDyCoRu_gen_7948,8.0,0.0
MatterGen-base,formula_Tb2(Ge2Os)5_gen_8482_relaxed.cif,6.905198e-05,-0.0120416734265259,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2(Ge2Os)5_gen_8482_relaxed.cif,-0.34883583,Tb2(Ge2Os)5_gen_8482,5.176470588235294,1.6173796570432377
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MatterGen-base,formula_Ti4HC2N_gen_2899_relaxed.cif,-0.0018532649,-1.7040530083968488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti4HC2N_gen_2899_relaxed.cif,-1.0845945,Ti4HC2N_gen_2899,6.0,0.0
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MatterGen-base,formula_TlGaSe2_gen_2903_relaxed.cif,0.99929285,-0.9487048110733628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlGaSe2_gen_2903_relaxed.cif,-0.65763307,TlGaSe2_gen_2903,3.0,1.0
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MatterGen-base,formula_TiCrIrOs_gen_3363_relaxed.cif,-0.001700677,-3.42342774771641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiCrIrOs_gen_3363_relaxed.cif,-0.4877651,TiCrIrOs_gen_3363,8.0,0.0
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MatterGen-base,formula_Tl2GaSnI5_gen_3105_relaxed.cif,1.000082,-0.3552957824737562,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2GaSnI5_gen_3105_relaxed.cif,-0.5591637,Tl2GaSnI5_gen_3105,3.9444444444444446,1.4709113660970807
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MatterGen-base,formula_TbNd2ErTe6_gen_2892_relaxed.cif,0.00012510642,-8.288288207742005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNd2ErTe6_gen_2892_relaxed.cif,-1.6173089,TbNd2ErTe6_gen_2892,4.8,0.9797958971132713
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MatterGen-base,formula_Tb3Ho2ZrAs6_gen_10705_relaxed.cif,-0.0016856864,-7.10366209574141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Ho2ZrAs6_gen_10705_relaxed.cif,-1.4499372,Tb3Ho2ZrAs6_gen_10705,6.0,0.0
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MatterGen-base,formula_TbEuHgPb_gen_5695_relaxed.cif,-0.0008178614,-2.4907490581198112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbEuHgPb_gen_5695_relaxed.cif,-0.5197261,TbEuHgPb_gen_5695,8.0,0.0
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MatterGen-base,formula_TbMoO4_gen_8840_relaxed.cif,1.0015849,-1.498226201635808e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbMoO4_gen_8840_relaxed.cif,-2.9494069,TbMoO4_gen_8840,2.6666666666666665,2.6246692913372702
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MatterGen-base,formula_TbScAu4_gen_9670_relaxed.cif,0.000492122,-7.17984957342998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbScAu4_gen_9670_relaxed.cif,-0.8080443,TbScAu4_gen_9670,10.0,0.0
MatterGen-base,formula_Ti5Cd2H3_gen_10242_relaxed.cif,-0.0014481768,-5.65981798923229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti5Cd2H3_gen_10242_relaxed.cif,-0.30428144,Ti5Cd2H3_gen_10242,2.8,1.2489995996796797
MatterGen-base,formula_Tl9S7_gen_715_relaxed.cif,1.0030675,-0.5003828711452125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl9S7_gen_715_relaxed.cif,-0.46877837,Tl9S7_gen_715,3.0,1.541103500742244
MatterGen-base,formula_TbErAgRh_gen_7724_relaxed.cif,-0.0005148761,-4.3352698528987376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbErAgRh_gen_7724_relaxed.cif,-0.581726,TbErAgRh_gen_7724,8.0,0.0
MatterGen-base,formula_TlAg(SbBr4)2_gen_2961_relaxed.cif,0.99910474,-0.2407470647055285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlAg(SbBr4)2_gen_2961_relaxed.cif,-0.86729026,TlAg(SbBr4)2_gen_2961,1.75,1.2332207155790618
MatterGen-base,formula_TbHo2AlC_gen_6597_relaxed.cif,0.00057317317,-0.5858201537944436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbHo2AlC_gen_6597_relaxed.cif,-0.36774486,TbHo2AlC_gen_6597,4.8,3.919183588453085
MatterGen-base,formula_TbDyZnGa_gen_5833_relaxed.cif,-0.0016231053,-4.955209072737507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbDyZnGa_gen_5833_relaxed.cif,-0.47408867,TbDyZnGa_gen_5833,8.0,0.0
MatterGen-base,formula_TiZnCoPt_gen_5621_relaxed.cif,-0.0005199574,-7.001584973727855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiZnCoPt_gen_5621_relaxed.cif,-0.5394547,TiZnCoPt_gen_5621,12.0,0.0
MatterGen-base,formula_Ti2Se3_gen_8040_relaxed.cif,0.0005007386,-0.0267223638502436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2Se3_gen_8040_relaxed.cif,-1.3842591,Ti2Se3_gen_8040,4.8,1.469693845669907
MatterGen-base,formula_TlCuSbS3_gen_6648_relaxed.cif,0.99990976,-0.0558676369621108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCuSbS3_gen_6648_relaxed.cif,-0.57051164,TlCuSbS3_gen_6648,2.8333333333333335,1.4624940645653537
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MatterGen-base,formula_TiAl3Co_gen_7276_relaxed.cif,3.1072646e-05,-1.541702891934515e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiAl3Co_gen_7276_relaxed.cif,-0.49862182,TiAl3Co_gen_7276,8.0,3.5777087639996634
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MatterGen-base,formula_TlCr(GeCl4)2_gen_47_relaxed.cif,0.99826765,-0.6563348229622314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlCr(GeCl4)2_gen_47_relaxed.cif,-1.3382685,TlCr(GeCl4)2_gen_47,2.1666666666666665,1.4043582955293932
MatterGen-base,formula_TlAg3(BiSe2)4_gen_10571_relaxed.cif,0.9973855,-0.432045980312672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TlAg3(BiSe2)4_gen_10571_relaxed.cif,-0.31542188,TlAg3(BiSe2)4_gen_10571,4.375,1.2183492931011204
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MatterGen-base,formula_Tl(GaI4)2_gen_8111_relaxed.cif,0.9978546,-0.1174763915049436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl(GaI4)2_gen_8111_relaxed.cif,-0.82496965,Tl(GaI4)2_gen_8111,2.0,1.7056057308448835
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MatterGen-base,formula_Tb_gen_8338_relaxed.cif,-0.00083420426,-0.2782218361119979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb_gen_8338_relaxed.cif,0.02231653,Tb_gen_8338,12.0,0.0
MatterGen-base,formula_TbY2(ScAs2)3_gen_285_relaxed.cif,-0.0016065165,-1.3082336989145786e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbY2(ScAs2)3_gen_285_relaxed.cif,-1.4496517,TbY2(ScAs2)3_gen_285,6.0,0.0
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MatterGen-base,formula_Tl(AgCl3)2_gen_1361_relaxed.cif,1.0001289,-0.1027506366512245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl(AgCl3)2_gen_1361_relaxed.cif,-0.93083835,Tl(AgCl3)2_gen_1361,3.111111111111111,1.286204100310025
MatterGen-base,formula_Ti4AsPN_gen_9120_relaxed.cif,-0.0020483583,-1.1741895675246816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti4AsPN_gen_9120_relaxed.cif,-1.2548472,Ti4AsPN_gen_9120,3.2142857142857144,2.0763488362498044
MatterGen-base,formula_Tb2Nd_gen_2356_relaxed.cif,-0.0006555319,-5.8825500840312223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Nd_gen_2356_relaxed.cif,0.03358826,Tb2Nd_gen_2356,9.333333333333334,2.6874192494328497
MatterGen-base,formula_TaS_gen_4895_relaxed.cif,-0.00081484765,-1.337199521856228e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaS_gen_4895_relaxed.cif,-1.1141108,TaS_gen_4895,4.5,0.7071067811865476
MatterGen-base,formula_TiMn2PO7_gen_4746_relaxed.cif,1.0002531,-2.5047660218650165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiMn2PO7_gen_4746_relaxed.cif,-2.6552217,TiMn2PO7_gen_4746,2.090909090909091,1.443137078762504
MatterGen-base,formula_TiNb2Os_gen_10406_relaxed.cif,0.00060852244,-0.0575068175477018,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiNb2Os_gen_10406_relaxed.cif,-0.31052732,TiNb2Os_gen_10406,8.0,0.0
MatterGen-base,formula_Tb2Ga3CuIr4_gen_3509_relaxed.cif,-0.00076046214,-0.0136071574527294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2Ga3CuIr4_gen_3509_relaxed.cif,-0.6598805,Tb2Ga3CuIr4_gen_3509,6.8,4.621688003316537
MatterGen-base,formula_Tl2Cu(SbS2)3_gen_8057_relaxed.cif,0.99993443,-1.002011506098928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl2Cu(SbS2)3_gen_8057_relaxed.cif,-0.55798364,Tl2Cu(SbS2)3_gen_8057,2.3333333333333335,0.9428090415820634
MatterGen-base,formula_Tl3Ag5_gen_2341_relaxed.cif,-0.0014214478,-0.0097491195165761,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl3Ag5_gen_2341_relaxed.cif,0.063904256,Tl3Ag5_gen_2341,7.75,1.1989578808281798
MatterGen-base,formula_Tb3Zn7Ru4_gen_8220_relaxed.cif,0.00013991818,-0.0168474361738997,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Zn7Ru4_gen_8220_relaxed.cif,-0.32247576,Tb3Zn7Ru4_gen_8220,6.142857142857143,2.5872528966106905
MatterGen-base,formula_Tb2AlNi2_gen_5019_relaxed.cif,-0.0016301088,-5.9531161943510166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2AlNi2_gen_5019_relaxed.cif,-0.5258591,Tb2AlNi2_gen_5019,4.0,1.7888543819998317
MatterGen-base,formula_Tb2PdRh_gen_2040_relaxed.cif,-9.974092e-05,-0.8045344117692671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb2PdRh_gen_2040_relaxed.cif,-0.89470744,Tb2PdRh_gen_2040,8.0,0.0
MatterGen-base,formula_Tb3Cr2NiSe10_gen_1744_relaxed.cif,-6.5907836e-05,-0.0629641185279551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb3Cr2NiSe10_gen_1744_relaxed.cif,-1.3478811,Tb3Cr2NiSe10_gen_1744,3.5,1.8027756377319946
MatterGen-base,formula_TbTmAsS_gen_1765_relaxed.cif,-0.00068369135,-5.4837087676222164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbTmAsS_gen_1765_relaxed.cif,-1.9065715,TbTmAsS_gen_1765,6.0,0.0
MatterGen-base,formula_Tb5Cd3_gen_3009_relaxed.cif,-0.0014768057,2.3746411835066908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb5Cd3_gen_3009_relaxed.cif,-0.2510885,Tb5Cd3_gen_3009,7.0,1.0
MatterGen-base,formula_Tb6Tm4Zn_gen_7412_relaxed.cif,-0.0011522509,-7.169778432041015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb6Tm4Zn_gen_7412_relaxed.cif,-0.018471867,Tb6Tm4Zn_gen_7412,5.636363636363637,3.723945299684371
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MatterGen-base,formula_Tb4Pr4Sm_gen_4239_relaxed.cif,-0.00055938214,-0.3068654153587102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb4Pr4Sm_gen_4239_relaxed.cif,0.02087681,Tb4Pr4Sm_gen_4239,12.0,0.0
MatterGen-base,formula_Tl10In7Sn_gen_592_relaxed.cif,3.0957162e-05,-0.1014657648682747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tl10In7Sn_gen_592_relaxed.cif,0.01016973,Tl10In7Sn_gen_592,8.555555555555555,0.49690399499995325
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MatterGen-base,formula_TbNd2(TlTe2)3_gen_3821_relaxed.cif,1.0013233,-0.1346471639064016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbNd2(TlTe2)3_gen_3821_relaxed.cif,-1.114848,TbNd2(TlTe2)3_gen_3821,4.5,1.5
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MatterGen-base,formula_TbYCdHg_gen_4722_relaxed.cif,-0.001250241,-6.568752389650723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbYCdHg_gen_4722_relaxed.cif,-0.40783346,TbYCdHg_gen_4722,8.0,0.0
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MatterGen-base,formula_Ti2BRh6_gen_11058_relaxed.cif,-0.0013657548,-1.44177220156025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti2BRh6_gen_11058_relaxed.cif,-0.6639149,Ti2BRh6_gen_11058,6.666666666666667,4.96655480858378
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MatterGen-base,formula_TiNbRe2_gen_8923_relaxed.cif,0.0007894598,-1.1779851634729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TiNbRe2_gen_8923_relaxed.cif,-0.37458378,TiNbRe2_gen_8923,8.0,0.0
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MatterGen-base,formula_Ti3Nb2Tl_gen_11009_relaxed.cif,-5.929172e-05,-0.0928936024616316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Ti3Nb2Tl_gen_11009_relaxed.cif,0.023287818,Ti3Nb2Tl_gen_11009,8.0,0.0
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MatterGen-base,formula_TaTiMo2_gen_3982_relaxed.cif,0.00063677505,-1.3504400313866928e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TaTiMo2_gen_3982_relaxed.cif,-0.15779927,TaTiMo2_gen_3982,8.0,0.0
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MatterGen-base,formula_Tb5Se7_gen_1082_relaxed.cif,0.9975387,-8.231485516812403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_Tb5Se7_gen_1082_relaxed.cif,-2.1805046,Tb5Se7_gen_1082,5.0,0.9128709291752769
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MatterGen-base,formula_TbHS2_gen_30_relaxed.cif,1.0007663,-0.2020692960293913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbHS2_gen_30_relaxed.cif,-1.6756879,TbHS2_gen_30,2.25,2.165063509461097
MatterGen-base,formula_TbCuP2Rh_gen_4904_relaxed.cif,2.4572015e-05,-0.2418920909635237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part1/formula_TbCuP2Rh_gen_4904_relaxed.cif,-0.92342067,TbCuP2Rh_gen_4904,6.8,4.621688003316537
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MatterGen-base,formula_Cd2InSnAu4_gen_1183_relaxed.cif,0.0011893734,-0.4730485279127738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2InSnAu4_gen_1183_relaxed.cif,-0.16497305,Cd2InSnAu4_gen_1183,6.0,0.0
MatterGen-base,formula_Ce3BeCl3_gen_7250_relaxed.cif,-0.0012337714,-1.2795124111616912e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3BeCl3_gen_7250_relaxed.cif,-1.6264939,Ce3BeCl3_gen_7250,5.142857142857143,0.989743318610787
MatterGen-base,formula_Cd2Pt_gen_3972_relaxed.cif,-0.0012877546,-0.9960000895193148,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2Pt_gen_3972_relaxed.cif,-0.28486282,Cd2Pt_gen_3972,10.666666666666666,0.9428090415820634
MatterGen-base,formula_Ca2PRh2_gen_1298_relaxed.cif,-0.00054287165,-1.187975268151572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2PRh2_gen_1298_relaxed.cif,-0.8364321,Ca2PRh2_gen_1298,4.0,1.7888543819998317
MatterGen-base,formula_Cd2Ag2IrO6_gen_9402_relaxed.cif,0.030731365,-2.54644311127319e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2Ag2IrO6_gen_9402_relaxed.cif,-1.0909727,Cd2Ag2IrO6_gen_9402,2.909090909090909,1.9284730395996752
MatterGen-base,formula_Cd3Ni_gen_1488_relaxed.cif,-0.0021130405,-1.0459525267391174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd3Ni_gen_1488_relaxed.cif,0.0015812516,Cd3Ni_gen_1488,7.0,3.3166247903554
MatterGen-base,formula_Ca3(Ge2Ir)2_gen_2941_relaxed.cif,0.00011404231,-1.1986056443866338e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3(Ge2Ir)2_gen_2941_relaxed.cif,-0.71104836,Ca3(Ge2Ir)2_gen_2941,4.666666666666667,3.197221015541813
MatterGen-base,formula_Cs2BaSnI6_gen_6037_relaxed.cif,1.0006794,-0.585631436402493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2BaSnI6_gen_6037_relaxed.cif,-1.382291,Cs2BaSnI6_gen_6037,4.8,3.919183588453085
MatterGen-base,formula_Cs2Cu2Ag2Br9_gen_11062_relaxed.cif,1.0002764,-0.0556784130751905,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2Cu2Ag2Br9_gen_11062_relaxed.cif,-1.0539737,Cs2Cu2Ag2Br9_gen_11062,3.0,2.309401076758503
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MatterGen-base,formula_CeDy8_gen_4962_relaxed.cif,-0.0005843118,-0.1782758336196525,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeDy8_gen_4962_relaxed.cif,0.02210088,CeDy8_gen_4962,12.0,0.0
MatterGen-base,formula_CoNiPt2_gen_10542_relaxed.cif,-0.0006567463,-6.9619078923498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoNiPt2_gen_10542_relaxed.cif,-0.08758001,CoNiPt2_gen_10542,12.0,0.0
MatterGen-base,formula_CeY2CdC_gen_621_relaxed.cif,-0.0013033636,-8.717781926385688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeY2CdC_gen_621_relaxed.cif,-0.31655794,CeY2CdC_gen_621,4.8,3.919183588453085
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MatterGen-base,formula_Ce5As2PO_gen_11584_relaxed.cif,-0.0010141544,-5.2047190337350985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5As2PO_gen_11584_relaxed.cif,-1.6354055,Ce5As2PO_gen_11584,5.333333333333333,1.247219128924647
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MatterGen-base,formula_CaNdTiO4_gen_8573_relaxed.cif,0.5109266,-4.617440969449472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaNdTiO4_gen_8573_relaxed.cif,-3.5018554,CaNdTiO4_gen_8573,2.142857142857143,1.6413036132965795
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MatterGen-base,formula_CdAgPt2_gen_10293_relaxed.cif,-0.0006932393,-7.794668054014806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdAgPt2_gen_10293_relaxed.cif,-0.15832904,CdAgPt2_gen_10293,12.0,0.0
MatterGen-base,formula_Cs2Cd5In3_gen_9674_relaxed.cif,-0.0028682426,-0.3619714966834989,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2Cd5In3_gen_9674_relaxed.cif,-0.12773572,Cs2Cd5In3_gen_9674,7.4,3.826225293941799
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MatterGen-base,formula_CaDyHg2_gen_2904_relaxed.cif,-0.0022469684,-8.587190515217414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaDyHg2_gen_2904_relaxed.cif,-0.52115613,CaDyHg2_gen_2904,8.0,0.0
MatterGen-base,formula_CeSm3Te4_gen_5478_relaxed.cif,0.0015009083,-0.8545144827445841,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeSm3Te4_gen_5478_relaxed.cif,-1.5561717,CeSm3Te4_gen_5478,6.0,0.0
MatterGen-base,formula_CeCu2(SiPd)2_gen_1040_relaxed.cif,0.00043421984,-1.1801349357655972e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeCu2(SiPd)2_gen_1040_relaxed.cif,-0.614483,CeCu2(SiPd)2_gen_1040,6.857142857142857,3.136356914300021
MatterGen-base,formula_Ce2ZnSn4Pd3_gen_2369_relaxed.cif,0.0005388558,-1.1855876720320204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2ZnSn4Pd3_gen_2369_relaxed.cif,-0.6684127,Ce2ZnSn4Pd3_gen_2369,6.6,3.7202150475476548
MatterGen-base,formula_Ce3Dy2HoSe6_gen_466_relaxed.cif,-0.0018432476,-1.2153514988431684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3Dy2HoSe6_gen_466_relaxed.cif,-2.0671144,Ce3Dy2HoSe6_gen_466,6.0,0.0
MatterGen-base,formula_CaDy3(ErS2)4_gen_463_relaxed.cif,-0.0019870289,-7.535181743972185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaDy3(ErS2)4_gen_463_relaxed.cif,-2.243174,CaDy3(ErS2)4_gen_463,6.0,0.0
MatterGen-base,formula_Ca3Rh_gen_1968_relaxed.cif,-0.0025473014,-1.2769427523446676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3Rh_gen_1968_relaxed.cif,-0.29402238,Ca3Rh_gen_1968,3.5,1.5
MatterGen-base,formula_Ce2ZnTe_gen_6543_relaxed.cif,-0.0004721023,-1.0860903724327e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2ZnTe_gen_6543_relaxed.cif,-0.8543472,Ce2ZnTe_gen_6543,9.0,0.7071067811865476
MatterGen-base,formula_Ca5Tl_gen_7219_relaxed.cif,-0.0036406778,-7.038316631326155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca5Tl_gen_7219_relaxed.cif,-0.13360369,Ca5Tl_gen_7219,8.666666666666666,3.5901098714230026
MatterGen-base,formula_CaCu6Ru2O11_gen_5356_relaxed.cif,0.00039776787,-0.0577900273312486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaCu6Ru2O11_gen_5356_relaxed.cif,-1.2771562,CaCu6Ru2O11_gen_5356,2.7,1.1445523142259597
MatterGen-base,formula_CdBi3SbAu5_gen_2528_relaxed.cif,-0.0010862797,-0.5541207840718032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdBi3SbAu5_gen_2528_relaxed.cif,-0.09805169,CdBi3SbAu5_gen_2528,6.1,1.5132745950421556
MatterGen-base,formula_CeCo3H_gen_8861_relaxed.cif,-0.0009089634,-4.1134306189206244e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeCo3H_gen_8861_relaxed.cif,-0.14912534,CeCo3H_gen_8861,4.8,3.919183588453085
MatterGen-base,formula_Cs(BiPb)2_gen_9940_relaxed.cif,-0.00083083287,-0.4733457930831198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs(BiPb)2_gen_9940_relaxed.cif,-0.25062633,Cs(BiPb)2_gen_9940,6.8,4.621688003316537
MatterGen-base,formula_CaTlAgCl5_gen_7090_relaxed.cif,1.000451,-5.887938149613533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaTlAgCl5_gen_7090_relaxed.cif,-1.5991166,CaTlAgCl5_gen_7090,3.25,2.0463381929681126
MatterGen-base,formula_CoTe8Pt3_gen_9984_relaxed.cif,0.0011880584,-9.72034445471132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoTe8Pt3_gen_9984_relaxed.cif,-0.5640168,CoTe8Pt3_gen_9984,4.0,1.4142135623730951
MatterGen-base,formula_Cs2K_gen_7044_relaxed.cif,-0.0019575134,-0.6576200774955443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2K_gen_7044_relaxed.cif,-0.44408345,Cs2K_gen_7044,8.0,0.0
MatterGen-base,formula_Ca4Cu3Pd13_gen_6559_relaxed.cif,-0.001000613,-1.1199861790808317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca4Cu3Pd13_gen_6559_relaxed.cif,-0.477435,Ca4Cu3Pd13_gen_6559,6.65,1.194780314534852
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MatterGen-base,formula_Ce4ZnRu_gen_6901_relaxed.cif,-0.00019984692,-0.0550548592787496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce4ZnRu_gen_6901_relaxed.cif,-0.22012211,Ce4ZnRu_gen_6901,5.333333333333333,2.1343747458109497
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MatterGen-base,formula_CdHg2_gen_85_relaxed.cif,-0.0011689067,-0.4133408590418936,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdHg2_gen_85_relaxed.cif,-0.09264042,CdHg2_gen_85,8.0,0.0
MatterGen-base,formula_Co4HgS2_gen_785_relaxed.cif,-0.0009022467,-1.5600321173048364e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co4HgS2_gen_785_relaxed.cif,-0.41105905,Co4HgS2_gen_785,2.857142857142857,0.989743318610787
MatterGen-base,formula_CeCdPd6_gen_7063_relaxed.cif,-3.2186508e-06,-7.117882642387405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeCdPd6_gen_7063_relaxed.cif,-0.62228566,CeCdPd6_gen_7063,12.0,0.0
MatterGen-base,formula_Cd7Hg_gen_10057_relaxed.cif,-0.0021340325,-0.0454362037447249,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd7Hg_gen_10057_relaxed.cif,-0.017669857,Cd7Hg_gen_10057,6.0,0.0
MatterGen-base,formula_CeAgS2_gen_9146_relaxed.cif,0.99969625,-9.831811299498156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeAgS2_gen_9146_relaxed.cif,-1.6253572,CeAgS2_gen_9146,4.5,0.8660254037844386
MatterGen-base,formula_Ca5CuNi4_gen_4366_relaxed.cif,-0.0016719177,-0.4275599816391182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca5CuNi4_gen_4366_relaxed.cif,-0.16003416,Ca5CuNi4_gen_4366,3.4,1.624807680927192
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MatterGen-base,formula_CoSn_gen_8730_relaxed.cif,0.00081690773,-5.2874851941032406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoSn_gen_8730_relaxed.cif,-0.019486606,CoSn_gen_8730,8.0,1.0
MatterGen-base,formula_Ce2PrScSb4_gen_7508_relaxed.cif,-0.0010833107,-6.664504060085358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2PrScSb4_gen_7508_relaxed.cif,-1.1659636,Ce2PrScSb4_gen_7508,6.0,0.0
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MatterGen-base,formula_Ca2In5Ge3_gen_6874_relaxed.cif,-7.1153045e-05,-1.1664812652814742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2In5Ge3_gen_6874_relaxed.cif,-0.30043477,Ca2In5Ge3_gen_6874,5.1,3.0805843601498726
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MatterGen-base,formula_Ca5Hg3_gen_11883_relaxed.cif,-0.0016069748,-5.7728585303713567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca5Hg3_gen_11883_relaxed.cif,-0.4601353,Ca5Hg3_gen_11883,6.0,2.449489742783178
MatterGen-base,formula_CaDyAl4_gen_3001_relaxed.cif,-0.00025313348,-1.5973519873509317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaDyAl4_gen_3001_relaxed.cif,-0.42030936,CaDyAl4_gen_3001,9.333333333333334,4.714045207910316
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MatterGen-base,formula_CeNdBiAs_gen_8473_relaxed.cif,-0.0006306544,-0.0239598531070933,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeNdBiAs_gen_8473_relaxed.cif,-1.2085348,CeNdBiAs_gen_8473,6.0,0.0
MatterGen-base,formula_Ce3Mg_gen_4624_relaxed.cif,-0.001311101,-4.2433140035138327e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3Mg_gen_4624_relaxed.cif,0.11180666,Ce3Mg_gen_4624,12.0,0.0
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MatterGen-base,formula_CrHg(SO4)2_gen_1414_relaxed.cif,0.9982363,-1.9592753727825136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CrHg(SO4)2_gen_1414_relaxed.cif,-1.8205448,CrHg(SO4)2_gen_1414,2.0,1.632993161855452
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MatterGen-base,formula_CaAg2_gen_3866_relaxed.cif,-0.0011209138,-1.0698095594810733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaAg2_gen_3866_relaxed.cif,-0.30653244,CaAg2_gen_3866,9.333333333333334,0.4714045207910317
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MatterGen-base,formula_Ce2SmMg_gen_5676_relaxed.cif,-0.0006704144,-0.4107454939293978,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2SmMg_gen_5676_relaxed.cif,0.09533653,Ce2SmMg_gen_5676,12.0,0.0
MatterGen-base,formula_CoNiMo2_gen_3453_relaxed.cif,-0.000851959,-5.7202468057951376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoNiMo2_gen_3453_relaxed.cif,-0.0225918,CoNiMo2_gen_3453,12.0,0.0
MatterGen-base,formula_CaLaTlPd_gen_710_relaxed.cif,-0.0013854727,-1.0458645230866794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaLaTlPd_gen_710_relaxed.cif,-0.53670216,CaLaTlPd_gen_710,8.0,0.0
MatterGen-base,formula_CaCd3_gen_2610_relaxed.cif,-0.0031998865,-0.1880162198673275,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaCd3_gen_2610_relaxed.cif,-0.29101616,CaCd3_gen_2610,8.0,0.0
MatterGen-base,formula_Ca3TlHg4_gen_4261_relaxed.cif,-0.001969058,-6.568552825114448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3TlHg4_gen_4261_relaxed.cif,-0.47635582,Ca3TlHg4_gen_4261,8.0,0.0
MatterGen-base,formula_Ce5IrPb4_gen_8109_relaxed.cif,-8.793175e-05,-1.1491700937271625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5IrPb4_gen_8109_relaxed.cif,-0.46675697,Ce5IrPb4_gen_8109,7.0,4.171330722922842
MatterGen-base,formula_Ce4PrTm3Te8_gen_3630_relaxed.cif,0.00060733035,-4.758482747407152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce4PrTm3Te8_gen_3630_relaxed.cif,-1.5145577,Ce4PrTm3Te8_gen_3630,6.0,0.0
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MatterGen-base,formula_Ca4La_gen_6115_relaxed.cif,-0.0022727028,-1.0193814296550253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca4La_gen_6115_relaxed.cif,0.030624196,Ca4La_gen_6115,9.8,4.4
MatterGen-base,formula_Cd5Cu4Sn3_gen_8758_relaxed.cif,-0.0020119548,-0.0100747325208223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd5Cu4Sn3_gen_8758_relaxed.cif,0.03523518,Cd5Cu4Sn3_gen_8758,5.5,1.9364916731037085
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MatterGen-base,formula_CaY2Hg_gen_3733_relaxed.cif,-0.0011574104,-0.0917272365200512,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaY2Hg_gen_3733_relaxed.cif,-0.25332308,CaY2Hg_gen_3733,5.0,2.23606797749979
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MatterGen-base,formula_Ce12FeCo4Pb_gen_11742_relaxed.cif,-0.0011428297,-0.0095123869954687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce12FeCo4Pb_gen_11742_relaxed.cif,-0.1704969,Ce12FeCo4Pb_gen_11742,3.0,2.581988897471611
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MatterGen-base,formula_Ce2TiSi4Rh3_gen_9737_relaxed.cif,0.00018636882,-0.0503877240411336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2TiSi4Rh3_gen_9737_relaxed.cif,-0.998636,Ce2TiSi4Rh3_gen_9737,6.8,4.621688003316537
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MatterGen-base,formula_Ce3InSn4_gen_1044_relaxed.cif,0.0010299422,-0.0260748423486796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3InSn4_gen_1044_relaxed.cif,-0.5493009,Ce3InSn4_gen_1044,9.6875,0.9164298936634487
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MatterGen-base,formula_Ce6SN7_gen_11060_relaxed.cif,0.0069469213,-0.5950119084238538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce6SN7_gen_11060_relaxed.cif,-1.788591,Ce6SN7_gen_11060,3.357142857142857,0.8949974347244047
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MatterGen-base,formula_Ce2Si3Ni_gen_2294_relaxed.cif,-0.0009336546,-0.0807148341174796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2Si3Ni_gen_2294_relaxed.cif,-0.79736876,Ce2Si3Ni_gen_2294,6.0,4.242640687119285
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MatterGen-base,formula_CeC2_gen_6772_relaxed.cif,-0.00038628653,-1.978338388824292,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeC2_gen_6772_relaxed.cif,-0.17305125,CeC2_gen_6772,4.0,4.242640687119285
MatterGen-base,formula_CaMgHg2_gen_5664_relaxed.cif,-0.0010796413,-1.0553835100605685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaMgHg2_gen_5664_relaxed.cif,-0.42240173,CaMgHg2_gen_5664,8.5,0.5
MatterGen-base,formula_Ce2RhN2_gen_1478_relaxed.cif,-0.0014721006,-1.6641792548400028e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2RhN2_gen_1478_relaxed.cif,-1.4156431,Ce2RhN2_gen_1478,2.8,1.8330302779823358
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MatterGen-base,formula_Cs2KBiCl6_gen_114_relaxed.cif,1.0004119,-1.2252451040818235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2KBiCl6_gen_114_relaxed.cif,-1.9905297,Cs2KBiCl6_gen_114,4.2,4.354308211415448
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MatterGen-base,formula_CeZn8_gen_2739_relaxed.cif,-0.001753524,-0.9236527077764016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeZn8_gen_2739_relaxed.cif,-0.22100484,CeZn8_gen_2739,6.222222222222222,2.4845199749997664
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MatterGen-base,formula_CeHo4Tm3Se8_gen_7538_relaxed.cif,-0.0012663156,-5.0335445582943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeHo4Tm3Se8_gen_7538_relaxed.cif,-1.9726024,CeHo4Tm3Se8_gen_7538,6.0,0.0
MatterGen-base,formula_CeCuAu_gen_9579_relaxed.cif,-0.00029615313,-0.8486879073235463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeCuAu_gen_9579_relaxed.cif,-0.46004704,CeCuAu_gen_9579,6.666666666666667,5.185449728701348
MatterGen-base,formula_CaSm(YSe2)2_gen_929_relaxed.cif,-0.0012299493,2.8722148947016923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaSm(YSe2)2_gen_929_relaxed.cif,-2.0711436,CaSm(YSe2)2_gen_929,6.0,0.0
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MatterGen-base,formula_Cs2KSbBr6_gen_3584_relaxed.cif,0.99855614,-0.8662251602517047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2KSbBr6_gen_3584_relaxed.cif,-1.5875713,Cs2KSbBr6_gen_3584,4.2,4.354308211415448
MatterGen-base,formula_CeNdTeP_gen_2549_relaxed.cif,0.00029154494,-8.857190198216332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeNdTeP_gen_2549_relaxed.cif,-1.6553068,CeNdTeP_gen_2549,4.5,1.5
MatterGen-base,formula_Ce2CdSn_gen_10676_relaxed.cif,-0.0004331395,-0.7156837356389648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2CdSn_gen_10676_relaxed.cif,-0.40922832,Ce2CdSn_gen_10676,8.0,0.0
MatterGen-base,formula_Ca3TbPr3Se8_gen_5739_relaxed.cif,0.01971714,-1.11867845980208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3TbPr3Se8_gen_5739_relaxed.cif,-2.177288,Ca3TbPr3Se8_gen_5739,5.6,0.4898979485566356
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MatterGen-base,formula_Cs2Eu(CdSe2)2_gen_6356_relaxed.cif,0.9993123,-1.1800330668894801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2Eu(CdSe2)2_gen_6356_relaxed.cif,-1.2835386,Cs2Eu(CdSe2)2_gen_6356,4.0,2.160246899469287
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MatterGen-base,formula_Ce5ZrS6_gen_9465_relaxed.cif,-0.0011622608,-1.9247047799130305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5ZrS6_gen_9465_relaxed.cif,-2.17932,Ce5ZrS6_gen_9465,6.0,0.0
MatterGen-base,formula_Cs2BeBH10_gen_141_relaxed.cif,0.9975358,-1.5037399606875983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2BeBH10_gen_141_relaxed.cif,-0.38821757,Cs2BeBH10_gen_141,1.9285714285714286,1.5795245991068558
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MatterGen-base,formula_CeTeSe2_gen_3043_relaxed.cif,0.99654317,-5.504413959966557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeTeSe2_gen_3043_relaxed.cif,-1.4787731,CeTeSe2_gen_3043,3.5,1.5
MatterGen-base,formula_Cs2CdHg2_gen_8050_relaxed.cif,-0.0025251098,-5.494153930399408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2CdHg2_gen_8050_relaxed.cif,-0.23386636,Cs2CdHg2_gen_8050,4.0,1.7888543819998317
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MatterGen-base,formula_Ca2LaDy_gen_10147_relaxed.cif,-0.0020163804,-0.0050223456826428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2LaDy_gen_10147_relaxed.cif,0.009366736,Ca2LaDy_gen_10147,11.25,1.299038105676658
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MatterGen-base,formula_CaAsHRh2_gen_4568_relaxed.cif,-0.0010783039,-2.581697441140812e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaAsHRh2_gen_4568_relaxed.cif,-0.69853556,CaAsHRh2_gen_4568,2.8,1.9390719429665317
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MatterGen-base,formula_CaNi2_gen_3599_relaxed.cif,-0.0013735741,-9.865878603954417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaNi2_gen_3599_relaxed.cif,-0.013046607,CaNi2_gen_3599,6.0,4.242640687119285
MatterGen-base,formula_CaSO4_gen_704_relaxed.cif,1.0010703,-4.162896512334648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaSO4_gen_704_relaxed.cif,-2.7144186,CaSO4_gen_704,2.6666666666666665,2.6246692913372702
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MatterGen-base,formula_CeHoLu2_gen_10397_relaxed.cif,-0.0006473474,-0.2028272422607012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeHoLu2_gen_10397_relaxed.cif,0.020048082,CeHoLu2_gen_10397,12.0,0.0
MatterGen-base,formula_CaSm(ErAs2)2_gen_4835_relaxed.cif,-0.00093178824,-1.088050585553014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaSm(ErAs2)2_gen_4835_relaxed.cif,-1.4296598,CaSm(ErAs2)2_gen_4835,6.0,0.0
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MatterGen-base,formula_CaSmZnHg_gen_10961_relaxed.cif,-0.0014277697,-4.3875567340600855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaSmZnHg_gen_10961_relaxed.cif,-0.4148182,CaSmZnHg_gen_10961,8.0,0.0
MatterGen-base,formula_CeSmLu2_gen_10083_relaxed.cif,-0.00039561093,-7.644328106937094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeSmLu2_gen_10083_relaxed.cif,0.025922626,CeSmLu2_gen_10083,12.0,0.0
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MatterGen-base,formula_CeZnGeF_gen_9208_relaxed.cif,0.00092277676,-1.1148044871177556e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeZnGeF_gen_9208_relaxed.cif,-1.8105478,CeZnGeF_gen_9208,5.0,1.7320508075688772
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MatterGen-base,formula_Ca2Tl6F11_gen_11818_relaxed.cif,0.9892645,-0.3511951858978293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2Tl6F11_gen_11818_relaxed.cif,-2.6975713,Ca2Tl6F11_gen_11818,2.9473684210526314,1.2762479634718045
MatterGen-base,formula_CdPt5_gen_7760_relaxed.cif,-0.00111432,-6.6840260873233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdPt5_gen_7760_relaxed.cif,-0.1072001,CdPt5_gen_7760,12.0,0.0
MatterGen-base,formula_Ca3Ni2Sn3_gen_5539_relaxed.cif,0.0001867935,-8.223233917073339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3Ni2Sn3_gen_5539_relaxed.cif,-0.5563656,Ca3Ni2Sn3_gen_5539,5.25,3.6996621467371855
MatterGen-base,formula_Cs2MnAgBr5_gen_3247_relaxed.cif,0.9993653,-0.0409989590835681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2MnAgBr5_gen_3247_relaxed.cif,-1.4204667,Cs2MnAgBr5_gen_3247,3.2222222222222223,2.3465235646603197
MatterGen-base,formula_CeNdBiSe_gen_2458_relaxed.cif,7.404387e-05,-6.067883015646942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeNdBiSe_gen_2458_relaxed.cif,-1.450537,CeNdBiSe_gen_2458,6.0,0.0
MatterGen-base,formula_Cs(InGa)2_gen_3114_relaxed.cif,-0.0017241351,-1.2760348315741538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs(InGa)2_gen_3114_relaxed.cif,-0.16067377,Cs(InGa)2_gen_3114,6.8,4.621688003316537
MatterGen-base,formula_Cd2Mo2O9_gen_9118_relaxed.cif,0.99969935,-0.5221743036659868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2Mo2O9_gen_9118_relaxed.cif,-1.6483504,Cd2Mo2O9_gen_9118,2.1538461538461537,1.790837957972741
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MatterGen-base,formula_CdOs3ClO13_gen_1084_relaxed.cif,1.0012652,-0.1214691399112128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdOs3ClO13_gen_1084_relaxed.cif,-1.4250989,CdOs3ClO13_gen_1084,1.5555555555555556,1.11665284679121
MatterGen-base,formula_Ce6Co4Ru_gen_11508_relaxed.cif,-0.0019913092,-4.796591615972911e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce6Co4Ru_gen_11508_relaxed.cif,-0.2796859,Ce6Co4Ru_gen_11508,1.8181818181818181,1.02851895445316
MatterGen-base,formula_CeTm(ScSb2)2_gen_826_relaxed.cif,-0.0014735982,-1.1647904095956413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeTm(ScSb2)2_gen_826_relaxed.cif,-1.0823356,CeTm(ScSb2)2_gen_826,6.0,0.0
MatterGen-base,formula_CeAsIr_gen_2740_relaxed.cif,-0.0010836311,-0.0914115120665299,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeAsIr_gen_2740_relaxed.cif,-1.0427176,CeAsIr_gen_2740,5.333333333333333,3.299831645537222
MatterGen-base,formula_CeSmRuI_gen_6355_relaxed.cif,-0.00036438555,-0.9988687952986092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeSmRuI_gen_6355_relaxed.cif,-0.8589678,CeSmRuI_gen_6355,4.5,1.5
MatterGen-base,formula_Ce2Pr3SmAs6_gen_11055_relaxed.cif,-0.0015632734,-1.020970286913181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2Pr3SmAs6_gen_11055_relaxed.cif,-1.4692043,Ce2Pr3SmAs6_gen_11055,6.0,0.0
MatterGen-base,formula_Cs2Li5Cl7_gen_1561_relaxed.cif,0.9995724,-0.1878212564941224,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2Li5Cl7_gen_1561_relaxed.cif,-2.0744152,Cs2Li5Cl7_gen_1561,3.7857142857142856,1.4725377234348787
MatterGen-base,formula_CdGa3_gen_9372_relaxed.cif,-0.0010066181,-0.2380003595864122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdGa3_gen_9372_relaxed.cif,0.003810659,CdGa3_gen_9372,12.0,0.0
MatterGen-base,formula_Ca4PdAu_gen_6856_relaxed.cif,-0.0011584461,-9.142248471052109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca4PdAu_gen_6856_relaxed.cif,-0.6953424,Ca4PdAu_gen_6856,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Ce2Y3HoP6_gen_6180_relaxed.cif,-0.0015229806,-1.1695790842076787e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2Y3HoP6_gen_6180_relaxed.cif,-1.5894077,Ce2Y3HoP6_gen_6180,6.0,0.0
MatterGen-base,formula_Cs(SnBi)2_gen_1853_relaxed.cif,0.00050573796,-0.365506799626014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs(SnBi)2_gen_1853_relaxed.cif,-0.26725382,Cs(SnBi)2_gen_1853,6.4,4.800000000000001
MatterGen-base,formula_CdAg3_gen_6414_relaxed.cif,-0.001838088,-0.9944429023210768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdAg3_gen_6414_relaxed.cif,-0.01947108,CdAg3_gen_6414,9.5,0.5
MatterGen-base,formula_Co2HRu2_gen_5029_relaxed.cif,-0.0016954802,-1.532362525290485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co2HRu2_gen_5029_relaxed.cif,0.008005872,Co2HRu2_gen_5029,4.8,3.919183588453085
MatterGen-base,formula_Ce5ReSi4_gen_7074_relaxed.cif,0.00012576208,-0.0140397929628211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5ReSi4_gen_7074_relaxed.cif,-0.60036093,Ce5ReSi4_gen_7074,4.35,2.242208732477866
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MatterGen-base,formula_CaHoSn2_gen_6838_relaxed.cif,-3.4928322e-05,-1.2379170379292572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaHoSn2_gen_6838_relaxed.cif,-0.68496025,CaHoSn2_gen_6838,12.0,0.0
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MatterGen-base,formula_Cd2Ga_gen_1836_relaxed.cif,-0.0010178946,-5.711444977588156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2Ga_gen_1836_relaxed.cif,-0.0055435896,Cd2Ga_gen_1836,7.333333333333333,0.9428090415820634
MatterGen-base,formula_Ce3Al3Ge2Ru_gen_11744_relaxed.cif,0.0003999807,-7.869597879740141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3Al3Ge2Ru_gen_11744_relaxed.cif,-0.6737062,Ce3Al3Ge2Ru_gen_11744,6.666666666666667,1.699673171197595
MatterGen-base,formula_Ce5Ga2Sb_gen_3426_relaxed.cif,0.00018646568,-0.619065703425035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5Ga2Sb_gen_3426_relaxed.cif,-0.58935755,Ce5Ga2Sb_gen_3426,7.25,1.6393596310755
MatterGen-base,formula_Co2As_gen_7054_relaxed.cif,-0.0002136305,-1.361423875864058,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co2As_gen_7054_relaxed.cif,-0.17374137,Co2As_gen_7054,4.666666666666667,1.699673171197595
MatterGen-base,formula_Cs2ClF5_gen_854_relaxed.cif,0.99902904,-0.7697731433609621,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2ClF5_gen_854_relaxed.cif,-1.8411392,Cs2ClF5_gen_854,2.0,1.224744871391589
MatterGen-base,formula_Ce(Ga3Ir2)2_gen_6384_relaxed.cif,-0.00041012466,-1.10395397594613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce(Ga3Ir2)2_gen_6384_relaxed.cif,-0.65073615,Ce(Ga3Ir2)2_gen_6384,4.7272727272727275,1.4826824027545538
MatterGen-base,formula_Ce4BiTe3_gen_2576_relaxed.cif,0.0002487637,-5.499997982005431e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce4BiTe3_gen_2576_relaxed.cif,-1.1719134,Ce4BiTe3_gen_2576,6.25,1.5612494995995996
MatterGen-base,formula_Co2B_gen_6710_relaxed.cif,-0.0014665537,-2.615021958942104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co2B_gen_6710_relaxed.cif,-0.23139283,Co2B_gen_6710,7.333333333333333,5.734883511361751
MatterGen-base,formula_Ce3Pr2DyBi6_gen_770_relaxed.cif,-0.0015467256,-3.3263992370504185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3Pr2DyBi6_gen_770_relaxed.cif,-0.8843572,Ce3Pr2DyBi6_gen_770,6.0,0.0
MatterGen-base,formula_Cs2CuAs_gen_9175_relaxed.cif,0.8457099,-0.313910229341785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2CuAs_gen_9175_relaxed.cif,-0.2771439,Cs2CuAs_gen_9175,5.5,3.5
MatterGen-base,formula_CeErRu2_gen_432_relaxed.cif,-0.0007061064,-8.244275798402562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeErRu2_gen_432_relaxed.cif,-0.40497148,CeErRu2_gen_432,8.0,0.0
MatterGen-base,formula_Cd2InAg_gen_478_relaxed.cif,-0.0021856055,-0.5529559539296832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2InAg_gen_478_relaxed.cif,0.008007139,Cd2InAg_gen_478,12.0,0.0
MatterGen-base,formula_Ca2MgCo3_gen_4221_relaxed.cif,-0.001374051,-1.586575441772914,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2MgCo3_gen_4221_relaxed.cif,0.18646204,Ca2MgCo3_gen_4221,7.0,4.281744192888376
MatterGen-base,formula_Ce3TmGa2_gen_8658_relaxed.cif,-0.00061663985,-3.800961579126302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3TmGa2_gen_8658_relaxed.cif,-0.3614,Ce3TmGa2_gen_8658,6.0,1.632993161855452
MatterGen-base,formula_CaLa2Nd3_gen_9923_relaxed.cif,-0.00046656653,-7.071895110150306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaLa2Nd3_gen_9923_relaxed.cif,0.025861606,CaLa2Nd3_gen_9923,12.0,0.0
MatterGen-base,formula_CeGa2Cu5_gen_3780_relaxed.cif,-0.0011815615,-1.1272737307639873,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeGa2Cu5_gen_3780_relaxed.cif,-0.26826105,CeGa2Cu5_gen_3780,7.0,2.5
MatterGen-base,formula_CaScAgPd_gen_2247_relaxed.cif,-0.00072383136,-0.339403031999938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaScAgPd_gen_2247_relaxed.cif,-0.56756335,CaScAgPd_gen_2247,8.75,2.8613807855648994
MatterGen-base,formula_CaDy(PbO3)2_gen_4515_relaxed.cif,0.9922112,-8.02225874916227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaDy(PbO3)2_gen_4515_relaxed.cif,-2.5103617,CaDy(PbO3)2_gen_4515,4.5,1.284523257866513
MatterGen-base,formula_CdBRu_gen_6408_relaxed.cif,-0.00028263405,-0.6812951581463017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdBRu_gen_6408_relaxed.cif,-0.13374989,CdBRu_gen_6408,3.0,1.4142135623730951
MatterGen-base,formula_Ca3NbV3O13_gen_4954_relaxed.cif,1.0003202,-0.5470306377488421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3NbV3O13_gen_4954_relaxed.cif,-2.8785172,Ca3NbV3O13_gen_4954,2.4,1.8
MatterGen-base,formula_CaY2Ag_gen_10586_relaxed.cif,0.00011632964,-9.375297517235761e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaY2Ag_gen_10586_relaxed.cif,-0.18141124,CaY2Ag_gen_10586,4.0,2.449489742783178
MatterGen-base,formula_CrFeNi2H_gen_9728_relaxed.cif,-5.8133155e-05,7.250474063676089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CrFeNi2H_gen_9728_relaxed.cif,0.020781353,CrFeNi2H_gen_9728,4.8,3.919183588453085
MatterGen-base,formula_Ca4Al6CuSi2Pd7_gen_1239_relaxed.cif,-0.00032638386,-1.3726826841577429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca4Al6CuSi2Pd7_gen_1239_relaxed.cif,-0.7035636,Ca4Al6CuSi2Pd7_gen_1239,4.4,1.3928388277184118
MatterGen-base,formula_Ce5Sn2Bi_gen_11602_relaxed.cif,-0.00033964962,-3.93269947219364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5Sn2Bi_gen_11602_relaxed.cif,-0.5556612,Ce5Sn2Bi_gen_11602,7.25,1.6393596310755
MatterGen-base,formula_Ca3LaHg2_gen_1087_relaxed.cif,-0.0011443868,-0.0231695612564049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3LaHg2_gen_1087_relaxed.cif,-0.41177475,Ca3LaHg2_gen_1087,6.0,1.4142135623730951
MatterGen-base,formula_Ce2PrDyN4_gen_10169_relaxed.cif,0.0010859706,-1.1384028852387793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2PrDyN4_gen_10169_relaxed.cif,-1.7209578,Ce2PrDyN4_gen_10169,6.0,0.0
MatterGen-base,formula_CrRu2_gen_10196_relaxed.cif,-0.00018196926,-9.052226465188353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CrRu2_gen_10196_relaxed.cif,0.004044503,CrRu2_gen_10196,11.666666666666666,0.4714045207910317
MatterGen-base,formula_Ce8AlZn2_gen_7094_relaxed.cif,-0.00026335567,-6.56990659971428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce8AlZn2_gen_7094_relaxed.cif,-0.13615078,Ce8AlZn2_gen_7094,2.5454545454545454,2.3879864611933996
MatterGen-base,formula_CeIBr3_gen_9035_relaxed.cif,0.99896467,-0.0301772025229471,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeIBr3_gen_9035_relaxed.cif,-1.9253504,CeIBr3_gen_9035,2.4,1.8547236990991407
MatterGen-base,formula_Cs2KAg2Hg5_gen_8733_relaxed.cif,-0.00060071796,-0.0486511766355251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2KAg2Hg5_gen_8733_relaxed.cif,-0.18283309,Cs2KAg2Hg5_gen_8733,5.8,3.54400902933387
MatterGen-base,formula_Ca7In4Sn_gen_5222_relaxed.cif,-0.0016729869,-0.0240446562263789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca7In4Sn_gen_5222_relaxed.cif,-0.4541965,Ca7In4Sn_gen_5222,6.083333333333333,1.440968038815882
MatterGen-base,formula_Ce8Os3_gen_3397_relaxed.cif,-0.0012275986,-0.4661481908995159,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce8Os3_gen_3397_relaxed.cif,-0.15546562,Ce8Os3_gen_3397,4.545454545454546,1.4993111365882401
MatterGen-base,formula_CaLaSe2_gen_4975_relaxed.cif,0.9992602,-0.074780372761574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaLaSe2_gen_4975_relaxed.cif,-2.1598635,CaLaSe2_gen_4975,6.0,0.0
MatterGen-base,formula_CaTbCu_gen_8363_relaxed.cif,-0.0018144995,-0.0239893845828184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaTbCu_gen_8363_relaxed.cif,-0.15561579,CaTbCu_gen_8363,5.666666666666667,1.699673171197595
MatterGen-base,formula_CaMg(AgCl3)2_gen_8131_relaxed.cif,1.0007582,-8.354695268528463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaMg(AgCl3)2_gen_8131_relaxed.cif,-1.7745962,CaMg(AgCl3)2_gen_8131,3.6,1.2
MatterGen-base,formula_Ce3GaPb2_gen_1107_relaxed.cif,-0.00022806227,-3.8072705725423416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3GaPb2_gen_1107_relaxed.cif,-0.3950892,Ce3GaPb2_gen_1107,11.666666666666666,0.4714045207910317
MatterGen-base,formula_CeErSc2O8_gen_8011_relaxed.cif,1.000062,-0.1794426572572045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeErSc2O8_gen_8011_relaxed.cif,-3.331966,CeErSc2O8_gen_8011,4.166666666666667,2.2669117514559076
MatterGen-base,formula_CaAl2Ag_gen_5368_relaxed.cif,-0.0009258762,-0.2342835175758425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaAl2Ag_gen_5368_relaxed.cif,-0.33674353,CaAl2Ag_gen_5368,6.25,1.6393596310755
MatterGen-base,formula_Co2SnAs2_gen_7475_relaxed.cif,0.000859417,-1.807213866852182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co2SnAs2_gen_7475_relaxed.cif,-0.15227714,Co2SnAs2_gen_7475,4.4,1.4966629547095764
MatterGen-base,formula_CaAl2_gen_6031_relaxed.cif,-0.001152236,-1.969201723668405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaAl2_gen_6031_relaxed.cif,-0.2987454,CaAl2_gen_6031,6.0,1.8257418583505538
MatterGen-base,formula_CdCu2(OsO4)3_gen_11113_relaxed.cif,-0.0013919845,-0.0213160140513949,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdCu2(OsO4)3_gen_11113_relaxed.cif,-1.3540417,CdCu2(OsO4)3_gen_11113,2.6666666666666665,1.4142135623730951
MatterGen-base,formula_Ce2MnGa6_gen_4150_relaxed.cif,-0.00068055093,-7.101966052475428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2MnGa6_gen_4150_relaxed.cif,-0.4789071,Ce2MnGa6_gen_4150,4.0,4.546060565661952
MatterGen-base,formula_CaLaSmTm_gen_582_relaxed.cif,-0.0014717355,-7.19700621713886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaLaSmTm_gen_582_relaxed.cif,0.03469251,CaLaSmTm_gen_582,12.0,0.0
MatterGen-base,formula_CdH5_gen_7046_relaxed.cif,0.9959861,-0.6677235159007456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdH5_gen_7046_relaxed.cif,-0.01906541,CdH5_gen_7046,1.8333333333333333,1.0671873729054748
MatterGen-base,formula_CaAl2SiIr_gen_1894_relaxed.cif,-5.0619245e-05,-0.4456907272921234,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaAl2SiIr_gen_1894_relaxed.cif,-0.6823236,CaAl2SiIr_gen_1894,6.0,3.03315017762062
MatterGen-base,formula_CdSn2Rh3_gen_7667_relaxed.cif,0.00045765564,-0.9495898271983344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdSn2Rh3_gen_7667_relaxed.cif,-0.34829754,CdSn2Rh3_gen_7667,7.5,1.707825127659933
MatterGen-base,formula_CaScHg2_gen_1083_relaxed.cif,-0.0010006875,-7.858723531323918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaScHg2_gen_1083_relaxed.cif,-0.46727678,CaScHg2_gen_1083,8.5,0.5
MatterGen-base,formula_CaTiNbN3_gen_8629_relaxed.cif,-0.00028526783,-2.512993495017996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaTiNbN3_gen_8629_relaxed.cif,-1.4990118,CaTiNbN3_gen_8629,4.833333333333333,1.3437096247164249
MatterGen-base,formula_CaCeAs_gen_11363_relaxed.cif,-0.001808349,-0.9943118609477944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaCeAs_gen_11363_relaxed.cif,-0.9974693,CaCeAs_gen_11363,7.333333333333333,1.699673171197595
MatterGen-base,formula_Ce2GaCu4Ge3_gen_8427_relaxed.cif,0.0004800111,-4.60107747416226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2GaCu4Ge3_gen_8427_relaxed.cif,-0.4819658,Ce2GaCu4Ge3_gen_8427,6.8,4.621688003316537
MatterGen-base,formula_CaY(ScSe2)2_gen_3447_relaxed.cif,-0.0007748604,-6.210877741068198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaY(ScSe2)2_gen_3447_relaxed.cif,-1.9573272,CaY(ScSe2)2_gen_3447,6.0,0.0
MatterGen-base,formula_Cd4Sn2Hg3_gen_2089_relaxed.cif,0.00023860484,-0.1088144518547572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd4Sn2Hg3_gen_2089_relaxed.cif,-0.019500539,Cd4Sn2Hg3_gen_2089,9.333333333333334,1.1547005383792515
MatterGen-base,formula_Ca3Si3Ni11B3_gen_728_relaxed.cif,-0.0012285411,-1.4245444322160346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3Si3Ni11B3_gen_728_relaxed.cif,-0.47119382,Ca3Si3Ni11B3_gen_728,3.5,2.0371548787463363
MatterGen-base,formula_CePr2(GaPd3)2_gen_3236_relaxed.cif,-0.0011111945,-0.6531990153022187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CePr2(GaPd3)2_gen_3236_relaxed.cif,-0.82716894,CePr2(GaPd3)2_gen_3236,5.7272727272727275,2.596883064924673
MatterGen-base,formula_Ce3Sm(NiSe3)2_gen_7642_relaxed.cif,-0.000645034,-0.0186797235842778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3Sm(NiSe3)2_gen_7642_relaxed.cif,-1.751045,Ce3Sm(NiSe3)2_gen_7642,4.083333333333333,2.5644470922381863
MatterGen-base,formula_Cs10RbTeAu3OF2_gen_5662_relaxed.cif,0.9991933,-0.0194641324944279,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs10RbTeAu3OF2_gen_5662_relaxed.cif,-1.1736177,Cs10RbTeAu3OF2_gen_5662,2.388888888888889,1.4582671942674095
MatterGen-base,formula_Ce8Os3RuI4_gen_7558_relaxed.cif,0.00074950606,-3.894533785170909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce8Os3RuI4_gen_7558_relaxed.cif,-0.7812736,Ce8Os3RuI4_gen_7558,4.5,1.5
MatterGen-base,formula_CeAs2Pd_gen_7249_relaxed.cif,-0.00070316344,-7.866160230104504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeAs2Pd_gen_7249_relaxed.cif,-0.95523036,CeAs2Pd_gen_7249,8.0,2.8284271247461903
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MatterGen-base,formula_Ca2Mg5Cd3_gen_2264_relaxed.cif,-0.0009013936,-0.1622551655641373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2Mg5Cd3_gen_2264_relaxed.cif,-0.17871486,Ca2Mg5Cd3_gen_2264,8.6,1.0677078252031311
MatterGen-base,formula_Ca4AsBr2N_gen_4929_relaxed.cif,0.9974376,-1.4408554339749866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca4AsBr2N_gen_4929_relaxed.cif,-1.6299733,Ca4AsBr2N_gen_4929,4.0,2.1213203435596424
MatterGen-base,formula_CaY2_gen_5305_relaxed.cif,-0.0015081875,-0.0400319988174018,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaY2_gen_5305_relaxed.cif,0.07882093,CaY2_gen_5305,12.0,0.0
MatterGen-base,formula_Ce2Mn(SiH)2_gen_4350_relaxed.cif,-0.000113770366,9.249142408919322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2Mn(SiH)2_gen_4350_relaxed.cif,-0.6395562,Ce2Mn(SiH)2_gen_4350,2.857142857142857,1.355261854357877
MatterGen-base,formula_Ce3Nd2DySe6_gen_7230_relaxed.cif,-0.0018778294,-8.698486777761354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3Nd2DySe6_gen_7230_relaxed.cif,-2.0821776,Ce3Nd2DySe6_gen_7230,6.0,0.0
MatterGen-base,formula_Co2Ni3_gen_724_relaxed.cif,-0.0006701723,-1.206126251099269e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co2Ni3_gen_724_relaxed.cif,0.0021707267,Co2Ni3_gen_724,12.0,0.0
MatterGen-base,formula_Cs2Ho3HfS8_gen_2252_relaxed.cif,1.0002612,-0.0248658806140583,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2Ho3HfS8_gen_2252_relaxed.cif,-2.124925,Cs2Ho3HfS8_gen_2252,4.285714285714286,1.4846149779161808
MatterGen-base,formula_CdAg2Pt_gen_8159_relaxed.cif,-0.0013011247,-6.856058200721846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdAg2Pt_gen_8159_relaxed.cif,-0.18399906,CdAg2Pt_gen_8159,12.0,0.0
MatterGen-base,formula_Ce2RuPb_gen_6865_relaxed.cif,0.00012568384,-0.0443699105556577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2RuPb_gen_6865_relaxed.cif,-0.3938688,Ce2RuPb_gen_6865,7.0,3.3166247903554
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MatterGen-base,formula_Ce6RhPb2_gen_4858_relaxed.cif,-0.00024071336,-5.4848730740690446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce6RhPb2_gen_4858_relaxed.cif,-0.32560572,Ce6RhPb2_gen_4858,6.333333333333333,3.197221015541813
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MatterGen-base,formula_Cd_gen_585_relaxed.cif,-0.0028087273,-5.985809453533826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd_gen_585_relaxed.cif,-0.020540029,Cd_gen_585,12.0,0.0
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MatterGen-base,formula_Ca3GaO4_gen_6255_relaxed.cif,0.9967027,-11.659467046517886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3GaO4_gen_6255_relaxed.cif,-2.8233669,Ca3GaO4_gen_6255,6.0,0.0
MatterGen-base,formula_CdGa5_gen_10708_relaxed.cif,-0.0006791279,-0.2749822314940428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdGa5_gen_10708_relaxed.cif,-0.03358233,CdGa5_gen_10708,10.0,0.0
MatterGen-base,formula_Ca3H6O6F_gen_1909_relaxed.cif,0.9979236,-0.1939698044301967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3H6O6F_gen_1909_relaxed.cif,-2.321974,Ca3H6O6F_gen_1909,2.0625,1.8864235340983213
MatterGen-base,formula_CeDy(YAs2)2_gen_7688_relaxed.cif,-0.0017544255,-6.232229356144922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeDy(YAs2)2_gen_7688_relaxed.cif,-1.5235888,CeDy(YAs2)2_gen_7688,6.0,0.0
MatterGen-base,formula_CaSc2Al4Cu5_gen_480_relaxed.cif,0.00038713217,-0.0345847282708502,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaSc2Al4Cu5_gen_480_relaxed.cif,-0.39670658,CaSc2Al4Cu5_gen_480,7.75,2.680951323690902
MatterGen-base,formula_Ca3Ho(AlS4)2_gen_7561_relaxed.cif,1.0008022,-0.0707692308372405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3Ho(AlS4)2_gen_7561_relaxed.cif,-1.9883702,Ca3Ho(AlS4)2_gen_7561,3.0,2.390457218668787
MatterGen-base,formula_CeHo3(SO)4_gen_2434_relaxed.cif,0.3827573,-1.660307367563126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeHo3(SO)4_gen_2434_relaxed.cif,-3.0024502,CeHo3(SO)4_gen_2434,2.8333333333333335,1.5723301886761007
MatterGen-base,formula_CdAgAu_gen_52_relaxed.cif,4.2781234e-05,-0.0076858612735442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdAgAu_gen_52_relaxed.cif,-0.084215954,CdAgAu_gen_52,12.0,0.0
MatterGen-base,formula_Ca2Yb3Sb2_gen_11509_relaxed.cif,-0.0008935705,-0.8716682351428877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2Yb3Sb2_gen_11509_relaxed.cif,-0.85506546,Ca2Yb3Sb2_gen_11509,6.285714285714286,2.657296462534039
MatterGen-base,formula_Cs2AlBr6_gen_244_relaxed.cif,0.99506414,-0.0972867306138507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2AlBr6_gen_244_relaxed.cif,-1.8429842,Cs2AlBr6_gen_244,4.0,4.546060565661952
MatterGen-base,formula_CrF5_gen_4651_relaxed.cif,1.0011342,-1.029378266907872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CrF5_gen_4651_relaxed.cif,-2.2404695,CrF5_gen_4651,1.6666666666666667,1.247219128924647
MatterGen-base,formula_CePr2Ag_gen_8795_relaxed.cif,-0.0009283349,-6.113212778391237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CePr2Ag_gen_8795_relaxed.cif,-0.07774265,CePr2Ag_gen_8795,9.0,1.7320508075688772
MatterGen-base,formula_Ca7La9Pr4_gen_923_relaxed.cif,-0.0012965798,-0.0039922866805521,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca7La9Pr4_gen_923_relaxed.cif,0.021401241,Ca7La9Pr4_gen_923,7.45,2.654712790491657
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MatterGen-base,formula_Ca2NiAu_gen_8408_relaxed.cif,-0.0007299185,-1.3598759540515924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2NiAu_gen_8408_relaxed.cif,-0.46785784,Ca2NiAu_gen_8408,8.0,0.0
MatterGen-base,formula_Co2Si_gen_5588_relaxed.cif,0.0008625835,-1.9380439723756016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co2Si_gen_5588_relaxed.cif,-0.40323335,Co2Si_gen_5588,8.0,4.242640687119285
MatterGen-base,formula_CaPbSCl3_gen_1931_relaxed.cif,0.99982464,-0.3408830398552679,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaPbSCl3_gen_1931_relaxed.cif,-1.8718019,CaPbSCl3_gen_1931,2.9166666666666665,1.6051133570215186
MatterGen-base,formula_Ca2SbI2_gen_10174_relaxed.cif,1.0011396,-0.9227249252783892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2SbI2_gen_10174_relaxed.cif,-1.5516527,Ca2SbI2_gen_10174,4.8,1.469693845669907
MatterGen-base,formula_CeEuAgPb_gen_8133_relaxed.cif,-0.0008496493,-7.55733481472131e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeEuAgPb_gen_8133_relaxed.cif,-0.3480317,CeEuAgPb_gen_8133,8.0,0.0
MatterGen-base,formula_Ce2Pr(YTe2)3_gen_4498_relaxed.cif,0.0019281991,-6.984246326664562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2Pr(YTe2)3_gen_4498_relaxed.cif,-1.5749521,Ce2Pr(YTe2)3_gen_4498,6.0,0.0
MatterGen-base,formula_Co2Cu2N_gen_4257_relaxed.cif,0.00029279292,-1.5760285223884647,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co2Cu2N_gen_4257_relaxed.cif,-0.050983965,Co2Cu2N_gen_4257,4.8,3.919183588453085
MatterGen-base,formula_Ca6As2PO_gen_11356_relaxed.cif,1.0006363,-0.024871441805937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca6As2PO_gen_11356_relaxed.cif,-1.5386416,Ca6As2PO_gen_11356,3.15,2.0560885194952085
MatterGen-base,formula_CoPtW2_gen_2285_relaxed.cif,-0.00015461817,3.504432040930743e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoPtW2_gen_2285_relaxed.cif,-0.1721138,CoPtW2_gen_2285,12.0,0.0
MatterGen-base,formula_Ce5Bi2C3_gen_1838_relaxed.cif,-0.00087498873,-0.0500717392468009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5Bi2C3_gen_1838_relaxed.cif,-0.49161887,Ce5Bi2C3_gen_1838,3.5,2.0615528128088303
MatterGen-base,formula_CaEr(PO4)2_gen_9724_relaxed.cif,1.0008147,-0.0576855212276661,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaEr(PO4)2_gen_9724_relaxed.cif,-3.1894054,CaEr(PO4)2_gen_9724,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_CrCo3H_gen_3011_relaxed.cif,-0.00068158656,-0.0576731490119897,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CrCo3H_gen_3011_relaxed.cif,-0.049217343,CrCo3H_gen_3011,4.8,3.919183588453085
MatterGen-base,formula_Ce2SnPd_gen_3659_relaxed.cif,0.0002747178,-8.804447082723641e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2SnPd_gen_3659_relaxed.cif,-0.70835245,Ce2SnPd_gen_3659,5.25,1.920286436967152
MatterGen-base,formula_CePrSb2_gen_541_relaxed.cif,-0.0006668344,-7.668830951039226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CePrSb2_gen_541_relaxed.cif,-1.2205489,CePrSb2_gen_541,6.0,0.0
MatterGen-base,formula_Ce(BeIr)2_gen_11885_relaxed.cif,-0.00090944767,-1.300897175195504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce(BeIr)2_gen_11885_relaxed.cif,-0.71201074,Ce(BeIr)2_gen_11885,6.8,4.621688003316537
MatterGen-base,formula_Cs2HgSe_gen_9822_relaxed.cif,0.9960313,-0.5527785539231885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2HgSe_gen_9822_relaxed.cif,-0.8598975,Cs2HgSe_gen_9822,8.0,0.0
MatterGen-base,formula_Ce2LuMg_gen_1188_relaxed.cif,-0.00078241527,-2.9645587770879722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2LuMg_gen_1188_relaxed.cif,0.037618086,Ce2LuMg_gen_1188,12.0,0.0
MatterGen-base,formula_Co(CuBr2)2_gen_7556_relaxed.cif,1.0026965,-5.906203946939376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co(CuBr2)2_gen_7556_relaxed.cif,-0.47678465,Co(CuBr2)2_gen_7556,3.4285714285714284,0.49487165930539345
MatterGen-base,formula_Ca5Rh3O2_gen_9914_relaxed.cif,-0.0023759194,-0.0267536792060744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca5Rh3O2_gen_9914_relaxed.cif,-1.3321086,Ca5Rh3O2_gen_9914,2.2,1.469693845669907
MatterGen-base,formula_Cd2GaAg_gen_8743_relaxed.cif,-0.0014042705,-0.4547702796118972,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2GaAg_gen_8743_relaxed.cif,-0.012023985,Cd2GaAg_gen_8743,12.0,0.0
MatterGen-base,formula_CaCuF6_gen_8401_relaxed.cif,1.0016619,-1.8480863238358127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaCuF6_gen_8401_relaxed.cif,-2.400967,CaCuF6_gen_8401,2.5,2.6457513110645907
MatterGen-base,formula_Ce3Ge5_gen_7471_relaxed.cif,-0.0004749857,-0.0291893833046326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3Ge5_gen_7471_relaxed.cif,-0.72623885,Ce3Ge5_gen_7471,7.0,3.0413812651491097
MatterGen-base,formula_CaSnHg_gen_7290_relaxed.cif,-0.0004310049,-9.28241943765095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaSnHg_gen_7290_relaxed.cif,-0.4934001,CaSnHg_gen_7290,8.0,1.632993161855452
MatterGen-base,formula_CeSmDy2_gen_706_relaxed.cif,-0.00062183663,-6.08468919860811e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeSmDy2_gen_706_relaxed.cif,0.058798015,CeSmDy2_gen_706,12.0,0.0
MatterGen-base,formula_Co13B7_gen_11968_relaxed.cif,-0.0015741065,-1.349205146089253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co13B7_gen_11968_relaxed.cif,-0.2969046,Co13B7_gen_11968,4.5,1.7748239349298849
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MatterGen-base,formula_CaLaSm_gen_7252_relaxed.cif,-0.0014343783,-6.922383000667952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaLaSm_gen_7252_relaxed.cif,0.022752061,CaLaSm_gen_7252,10.666666666666666,1.8856180831641267
MatterGen-base,formula_Ce5P4_gen_3404_relaxed.cif,-0.0020557716,-1.0688421826411921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5P4_gen_3404_relaxed.cif,-1.3873333,Ce5P4_gen_3404,5.333333333333333,0.816496580927726
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MatterGen-base,formula_Ce4Dy3Te8_gen_10328_relaxed.cif,0.00062419474,-5.2788633765707874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce4Dy3Te8_gen_10328_relaxed.cif,-1.6223475,Ce4Dy3Te8_gen_10328,5.6,0.4898979485566356
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MatterGen-base,formula_Ca4Hg_gen_7410_relaxed.cif,0.0006741062,-9.58370777364671e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca4Hg_gen_7410_relaxed.cif,-0.28966922,Ca4Hg_gen_7410,3.2,2.4
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MatterGen-base,formula_CeCuPd2_gen_6513_relaxed.cif,-0.0008669272,-0.6661352488762984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeCuPd2_gen_6513_relaxed.cif,-0.6176598,CeCuPd2_gen_6513,12.0,0.0
MatterGen-base,formula_CaLa2Cu_gen_1112_relaxed.cif,-0.0022931546,-0.4935152967851466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaLa2Cu_gen_1112_relaxed.cif,-0.06544372,CaLa2Cu_gen_1112,4.0,2.449489742783178
MatterGen-base,formula_Ca8TmZn_gen_7257_relaxed.cif,-0.0015440024,-0.6844223247212982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca8TmZn_gen_7257_relaxed.cif,0.0037669837,Ca8TmZn_gen_7257,7.8,4.48998886412873
MatterGen-base,formula_CdNiPb(CO3)2_gen_4438_relaxed.cif,0.9980624,-0.703768739606271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdNiPb(CO3)2_gen_4438_relaxed.cif,-1.6469983,CdNiPb(CO3)2_gen_4438,2.1818181818181817,1.526623238522424
MatterGen-base,formula_Cs2I5O7_gen_317_relaxed.cif,1.0001527,-0.4156479995351097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2I5O7_gen_317_relaxed.cif,-1.0708212,Cs2I5O7_gen_317,1.8571428571428572,1.5518257844571737
MatterGen-base,formula_CoSi3W2_gen_11286_relaxed.cif,0.0016326718,-2.648226587653705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoSi3W2_gen_11286_relaxed.cif,-0.34286973,CoSi3W2_gen_11286,5.416666666666667,3.2776600732161896
MatterGen-base,formula_CeHo(ErP2)2_gen_5793_relaxed.cif,-0.0012169927,-6.955237604679817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeHo(ErP2)2_gen_5793_relaxed.cif,-1.6052393,CeHo(ErP2)2_gen_5793,6.0,0.0
MatterGen-base,formula_CeDyGa3Cu5_gen_1997_relaxed.cif,-0.0012195669,-1.2009571720412813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeDyGa3Cu5_gen_1997_relaxed.cif,-0.33392608,CeDyGa3Cu5_gen_1997,5.2,3.4871191548325386
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MatterGen-base,formula_Ca3(HgH)2_gen_6339_relaxed.cif,0.0045423694,-0.466319438841993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3(HgH)2_gen_6339_relaxed.cif,-0.5783893,Ca3(HgH)2_gen_6339,4.857142857142857,0.9897433186107869
MatterGen-base,formula_Ca2IrOs_gen_8008_relaxed.cif,-0.0010244548,-0.1342328810920212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2IrOs_gen_8008_relaxed.cif,-0.23120832,Ca2IrOs_gen_8008,4.5,2.5
MatterGen-base,formula_Ce3InGa2_gen_2153_relaxed.cif,-0.00045522302,-5.860234124212924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3InGa2_gen_2153_relaxed.cif,-0.44752243,Ce3InGa2_gen_2153,12.0,0.0
MatterGen-base,formula_CaHo3InSe7_gen_9817_relaxed.cif,0.9997034,-0.1372924325093484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaHo3InSe7_gen_9817_relaxed.cif,-1.6706634,CaHo3InSe7_gen_9817,4.083333333333333,1.6562172428626492
MatterGen-base,formula_Ca2V3Cr3O12_gen_8356_relaxed.cif,0.9974024,-0.1129426570953133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2V3Cr3O12_gen_8356_relaxed.cif,-2.643742,Ca2V3Cr3O12_gen_8356,3.3,1.4866068747318506
MatterGen-base,formula_CeCdBr8_gen_2218_relaxed.cif,1.0003473,-0.1815370437405192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeCdBr8_gen_2218_relaxed.cif,-1.4713326,CeCdBr8_gen_2218,2.7,1.7349351572897473
MatterGen-base,formula_Cs(NiCl3)2_gen_427_relaxed.cif,0.9992808,-1.3483095195115617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs(NiCl3)2_gen_427_relaxed.cif,-1.3203466,Cs(NiCl3)2_gen_427,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Ce3CdPAu7_gen_5925_relaxed.cif,0.0005165525,-1.0809647584572672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3CdPAu7_gen_5925_relaxed.cif,-0.64231676,Ce3CdPAu7_gen_5925,4.583333333333333,2.059867849051379
MatterGen-base,formula_CaDyGa2_gen_6977_relaxed.cif,-0.0026929155,-5.2596750600470905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaDyGa2_gen_6977_relaxed.cif,-0.5552503,CaDyGa2_gen_6977,8.0,0.0
MatterGen-base,formula_CeAg2Pb_gen_2685_relaxed.cif,-0.00060731545,-6.899105747224377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeAg2Pb_gen_2685_relaxed.cif,-0.19002214,CeAg2Pb_gen_2685,8.0,0.0
MatterGen-base,formula_Ce2TlP_gen_1883_relaxed.cif,-0.00074617565,-7.616141968002874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2TlP_gen_1883_relaxed.cif,-0.9425124,Ce2TlP_gen_1883,4.5,1.5
MatterGen-base,formula_CdIrF6_gen_8732_relaxed.cif,-0.000893645,-0.8171641124034857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdIrF6_gen_8732_relaxed.cif,-2.0645885,CdIrF6_gen_8732,2.25,2.165063509461097
MatterGen-base,formula_CrS_gen_3730_relaxed.cif,-0.0010518916,6.011918667207892e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CrS_gen_3730_relaxed.cif,-0.7786244,CrS_gen_3730,6.0,2.0
MatterGen-base,formula_CeHoTl_gen_539_relaxed.cif,-0.0007746853,-4.743270545795977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeHoTl_gen_539_relaxed.cif,-0.22211322,CeHoTl_gen_539,8.0,4.242640687119285
MatterGen-base,formula_CaIrC2_gen_3338_relaxed.cif,0.0014475957,-1.9129250843308288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaIrC2_gen_3338_relaxed.cif,-0.20769238,CaIrC2_gen_3338,2.0,1.224744871391589
MatterGen-base,formula_Cs2Ca(BeSe2)2_gen_5432_relaxed.cif,0.9997103,-1.0179572086527737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2Ca(BeSe2)2_gen_5432_relaxed.cif,-1.3187528,Cs2Ca(BeSe2)2_gen_5432,3.7777777777777777,1.872477727372524
MatterGen-base,formula_CaCdSeO_gen_2005_relaxed.cif,0.9998884,-0.0621258288545342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaCdSeO_gen_2005_relaxed.cif,-1.5965233,CaCdSeO_gen_2005,4.0,0.0
MatterGen-base,formula_Cs2LaPrS4_gen_2331_relaxed.cif,0.9989728,-9.55214109429761e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2LaPrS4_gen_2331_relaxed.cif,-2.1336355,Cs2LaPrS4_gen_2331,4.5,1.5
MatterGen-base,formula_Ce5Y_gen_11624_relaxed.cif,-0.00044199824,-1.1444531159589678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce5Y_gen_11624_relaxed.cif,0.19909671,Ce5Y_gen_11624,12.0,0.0
MatterGen-base,formula_CoNi2Mo_gen_5137_relaxed.cif,-0.00044971704,-0.6452624773608959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoNi2Mo_gen_5137_relaxed.cif,-0.029394567,CoNi2Mo_gen_5137,10.916666666666666,1.6562172428626492
MatterGen-base,formula_Cs2AsS3_gen_5575_relaxed.cif,0.9998208,-2.601061511724618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2AsS3_gen_5575_relaxed.cif,-1.0395592,Cs2AsS3_gen_5575,2.6666666666666665,1.699673171197595
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MatterGen-base,formula_Cd7Pt2Au_gen_7393_relaxed.cif,-0.0005425401,-0.0312715879891217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd7Pt2Au_gen_7393_relaxed.cif,-0.25456798,Cd7Pt2Au_gen_7393,7.9,1.6401219466856727
MatterGen-base,formula_CaSiPt2_gen_10361_relaxed.cif,-0.00084288046,-1.2692689814587176e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaSiPt2_gen_10361_relaxed.cif,-0.9963815,CaSiPt2_gen_10361,4.75,1.7853571071357126
MatterGen-base,formula_Ce3PHS_gen_26_relaxed.cif,-0.0009712875,-1.8664247498832922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3PHS_gen_26_relaxed.cif,-1.4501674,Ce3PHS_gen_26,5.833333333333333,0.5527707983925666
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MatterGen-base,formula_CdCuPd3_gen_5509_relaxed.cif,-0.0006347373,-2.6544285717514166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdCuPd3_gen_5509_relaxed.cif,-0.23928262,CdCuPd3_gen_5509,12.0,0.0
MatterGen-base,formula_Ce4OsSI2_gen_3219_relaxed.cif,-0.00022060424,-7.471287516407924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce4OsSI2_gen_3219_relaxed.cif,-1.2183112,Ce4OsSI2_gen_3219,4.5,1.5
MatterGen-base,formula_Ca2Tb3CeAs6_gen_2258_relaxed.cif,-0.0005568452,-6.096578747263313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2Tb3CeAs6_gen_2258_relaxed.cif,-1.3932989,Ca2Tb3CeAs6_gen_2258,6.0,0.0
MatterGen-base,formula_Ca4Ce5PbAu2_gen_5804_relaxed.cif,-0.0010990947,-0.0169610729085975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca4Ce5PbAu2_gen_5804_relaxed.cif,-0.35377282,Ca4Ce5PbAu2_gen_5804,3.5833333333333335,1.3819269959814167
MatterGen-base,formula_Cd2Ga3Pb_gen_8746_relaxed.cif,-0.0017028674,-0.4652929110682209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2Ga3Pb_gen_8746_relaxed.cif,-0.017183885,Cd2Ga3Pb_gen_8746,7.333333333333333,1.1055415967851332
MatterGen-base,formula_CeBr2_gen_2963_relaxed.cif,-0.0004004836,-9.467596454629297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeBr2_gen_2963_relaxed.cif,-1.5659064,CeBr2_gen_2963,5.333333333333333,1.8856180831641267
MatterGen-base,formula_CaZnCuPd_gen_6394_relaxed.cif,-0.0017089695,-2.8059217328841037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaZnCuPd_gen_6394_relaxed.cif,-0.4850952,CaZnCuPd_gen_6394,5.0,1.7320508075688772
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MatterGen-base,formula_CaCu2Si_gen_8499_relaxed.cif,-0.00014261156,-9.798212444750685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaCu2Si_gen_8499_relaxed.cif,-0.3558825,CaCu2Si_gen_8499,5.75,1.479019945774904
MatterGen-base,formula_Co2Sb2Pd2Rh_gen_1690_relaxed.cif,-0.00049797073,-0.7998708117257362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Co2Sb2Pd2Rh_gen_1690_relaxed.cif,-0.2665202,Co2Sb2Pd2Rh_gen_1690,8.0,2.7774602993176543
MatterGen-base,formula_CeMg2Sc_gen_9276_relaxed.cif,-0.0004572384,-1.1173424971336403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeMg2Sc_gen_9276_relaxed.cif,-0.009294063,CeMg2Sc_gen_9276,12.0,0.0
MatterGen-base,formula_Cs2AgHg7_gen_10554_relaxed.cif,-0.00067023933,-0.4107189139725425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2AgHg7_gen_10554_relaxed.cif,-0.18535587,Cs2AgHg7_gen_10554,7.0,5.019960159204453
MatterGen-base,formula_CePRu2C_gen_6628_relaxed.cif,0.0001352951,-7.98462495223014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CePRu2C_gen_6628_relaxed.cif,-0.69384325,CePRu2C_gen_6628,2.8,1.9390719429665317
MatterGen-base,formula_Cd3In_gen_310_relaxed.cif,-0.0024895184,-0.0174485784359121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd3In_gen_310_relaxed.cif,-0.014592692,Cd3In_gen_310,12.0,0.0
MatterGen-base,formula_Ce3Se_gen_5226_relaxed.cif,-0.0003646873,-6.265131235833022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3Se_gen_5226_relaxed.cif,-0.6768198,Ce3Se_gen_5226,12.0,0.0
MatterGen-base,formula_Ce3AuN_gen_1422_relaxed.cif,-0.00030886382,-0.8636111880099007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3AuN_gen_1422_relaxed.cif,-0.874017,Ce3AuN_gen_1422,4.8,3.919183588453085
MatterGen-base,formula_Ce6Ir3BrCl2_gen_4774_relaxed.cif,-5.3733587e-05,-1.0560125252066477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce6Ir3BrCl2_gen_4774_relaxed.cif,-1.2574304,Ce6Ir3BrCl2_gen_4774,4.5,1.5
MatterGen-base,formula_CoIrPt_gen_7079_relaxed.cif,-0.0015200041,-6.046606154630634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoIrPt_gen_7079_relaxed.cif,-0.01775153,CoIrPt_gen_7079,11.0,1.4142135623730951
MatterGen-base,formula_Cd(HRh)2_gen_9302_relaxed.cif,-0.0025872886,-1.1090612034581965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd(HRh)2_gen_9302_relaxed.cif,-0.14959192,Cd(HRh)2_gen_9302,2.6,1.2
MatterGen-base,formula_Cs2Ge2Se5_gen_867_relaxed.cif,0.99926746,-0.3049004732362435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2Ge2Se5_gen_867_relaxed.cif,-0.8796375,Cs2Ge2Se5_gen_867,3.0,1.699673171197595
MatterGen-base,formula_Ca3As5Pd2_gen_8728_relaxed.cif,0.00013894588,-0.0962706268685937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3As5Pd2_gen_8728_relaxed.cif,-0.86476827,Ca3As5Pd2_gen_8728,5.9,3.9102429592034307
MatterGen-base,formula_CaAg10Sn9_gen_10096_relaxed.cif,6.895512e-05,-0.420271719876517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaAg10Sn9_gen_10096_relaxed.cif,-0.056355834,CaAg10Sn9_gen_10096,6.35,1.7684739183827396
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MatterGen-base,formula_Cd2Ag3Pt2_gen_1447_relaxed.cif,-0.0011221804,-9.226114211141488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cd2Ag3Pt2_gen_1447_relaxed.cif,-0.1716011,Cd2Ag3Pt2_gen_1447,12.0,0.0
MatterGen-base,formula_Ce2IrI9_gen_2475_relaxed.cif,0.9995781,-0.0416276288060769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2IrI9_gen_2475_relaxed.cif,-1.1884747,Ce2IrI9_gen_2475,2.0,1.632993161855452
MatterGen-base,formula_Cs2FeCl4_gen_9860_relaxed.cif,0.9968916,-0.0519375013965589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs2FeCl4_gen_9860_relaxed.cif,-1.8451216,Cs2FeCl4_gen_9860,3.0,2.449489742783178
MatterGen-base,formula_CeScZnIn_gen_4867_relaxed.cif,-0.0015960522,-3.904193309263214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeScZnIn_gen_4867_relaxed.cif,-0.34206277,CeScZnIn_gen_4867,10.0,2.0
MatterGen-base,formula_Cs(InBr2)2_gen_743_relaxed.cif,0.99708676,-0.7690311586512384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs(InBr2)2_gen_743_relaxed.cif,-1.2750907,Cs(InBr2)2_gen_743,2.5714285714285716,2.2587697572631287
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MatterGen-base,formula_CaPrHoAg_gen_10254_relaxed.cif,9.711832e-05,-5.06277315092779e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaPrHoAg_gen_10254_relaxed.cif,-0.18275021,CaPrHoAg_gen_10254,6.0,2.0
MatterGen-base,formula_Ca2LaOs3Pb2_gen_5217_relaxed.cif,-0.0013282746,-0.586322829073011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2LaOs3Pb2_gen_5217_relaxed.cif,-0.2162329,Ca2LaOs3Pb2_gen_5217,3.0,1.8027756377319946
MatterGen-base,formula_Cs(NaHg)2_gen_8849_relaxed.cif,-0.0036759079,-5.8295355360288784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Cs(NaHg)2_gen_8849_relaxed.cif,-0.27096003,Cs(NaHg)2_gen_8849,6.8,4.621688003316537
MatterGen-base,formula_CoCu_gen_10578_relaxed.cif,-0.0003552474,-9.20832116722414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CoCu_gen_10578_relaxed.cif,0.06259982,CoCu_gen_10578,12.0,0.0
MatterGen-base,formula_CaNdRh_gen_1942_relaxed.cif,-0.0009835511,-0.1765717410143036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaNdRh_gen_1942_relaxed.cif,-0.56760114,CaNdRh_gen_1942,5.333333333333333,1.8856180831641267
MatterGen-base,formula_CeYTm2_gen_5860_relaxed.cif,-0.00028453022,-5.841450729666611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeYTm2_gen_5860_relaxed.cif,0.016818926,CeYTm2_gen_5860,12.0,0.0
MatterGen-base,formula_Ca3CeS4_gen_9459_relaxed.cif,-0.003610216,-1.1521207447336302e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3CeS4_gen_9459_relaxed.cif,-2.3294728,Ca3CeS4_gen_9459,6.0,0.0
MatterGen-base,formula_CdCu2BSe4_gen_2295_relaxed.cif,0.9980533,-0.0136672877746798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CdCu2BSe4_gen_2295_relaxed.cif,-0.30682856,CdCu2BSe4_gen_2295,2.5,1.5
MatterGen-base,formula_Ce2Dy5PdS8_gen_4252_relaxed.cif,-0.00052280724,-1.966525551544957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce2Dy5PdS8_gen_4252_relaxed.cif,-2.143084,Ce2Dy5PdS8_gen_4252,6.0,0.0
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MatterGen-base,formula_CaTb2ErSb4_gen_6308_relaxed.cif,0.00026252493,-5.105661962547725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CaTb2ErSb4_gen_6308_relaxed.cif,-1.1816126,CaTb2ErSb4_gen_6308,6.0,0.0
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MatterGen-base,formula_Ca3InH_gen_4006_relaxed.cif,-0.002661027,5.28797753425306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3InH_gen_4006_relaxed.cif,-0.44745237,Ca3InH_gen_4006,4.8,3.919183588453085
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MatterGen-base,formula_Ca2Tb3(PrTe4)2_gen_5754_relaxed.cif,0.9995197,-7.713216577301548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca2Tb3(PrTe4)2_gen_5754_relaxed.cif,-1.6936977,Ca2Tb3(PrTe4)2_gen_5754,5.6,0.4898979485566356
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MatterGen-base,formula_Ce3SbAsO_gen_5901_relaxed.cif,0.0006818883,-5.961036326115546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ce3SbAsO_gen_5901_relaxed.cif,-1.9676973,Ce3SbAsO_gen_5901,4.333333333333333,1.9720265943665387
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MatterGen-base,formula_CeSmAu2_gen_3394_relaxed.cif,-0.00037994608,-0.495029508075012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_CeSmAu2_gen_3394_relaxed.cif,-0.72148454,CeSmAu2_gen_3394,8.0,0.0
MatterGen-base,formula_Ca3Pd5Pb2_gen_1741_relaxed.cif,-0.0012935773,-0.773871774742578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu0_part1/formula_Ca3Pd5Pb2_gen_1741_relaxed.cif,-0.633909,Ca3Pd5Pb2_gen_1741,6.2,2.181742422927143
MatterGen-base,formula_SrLi6Cd5In_gen_2298_relaxed.cif,-0.0034821853,-0.0191533707180909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi6Cd5In_gen_2298_relaxed.cif,-0.2559412,SrLi6Cd5In_gen_2298,7.6923076923076925,2.642394467279641
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MatterGen-base,formula_Sm3Mg2In_gen_6492_relaxed.cif,-0.0008165203,-5.390921453276623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Mg2In_gen_6492_relaxed.cif,-0.23654085,Sm3Mg2In_gen_6492,8.0,0.0
MatterGen-base,formula_SmDy4Cd3_gen_9267_relaxed.cif,-0.00034623593,-6.897313163749464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy4Cd3_gen_9267_relaxed.cif,-0.24613284,SmDy4Cd3_gen_9267,7.0,1.0
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MatterGen-base,formula_SrInSi_gen_7124_relaxed.cif,2.3886561e-05,-1.1894964650325172e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrInSi_gen_7124_relaxed.cif,-0.35362303,SrInSi_gen_7124,4.0,1.4142135623730951
MatterGen-base,formula_SrPH_gen_11827_relaxed.cif,0.9997257,-5.805021170846302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPH_gen_11827_relaxed.cif,-0.8680599,SrPH_gen_11827,1.3333333333333333,0.4714045207910317
MatterGen-base,formula_Sm7Ho2Tm5_gen_8253_relaxed.cif,-0.0003572628,-0.2576048745522625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm7Ho2Tm5_gen_8253_relaxed.cif,0.016045421,Sm7Ho2Tm5_gen_8253,12.0,0.0
MatterGen-base,formula_Sr3HN_gen_1877_relaxed.cif,-0.0003669858,-0.0426171790274987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3HN_gen_1877_relaxed.cif,-0.6179085,Sr3HN_gen_1877,3.2,0.9797958971132712
MatterGen-base,formula_SnBiSb3Te5_gen_671_relaxed.cif,0.88023615,-6.094025736814153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnBiSb3Te5_gen_671_relaxed.cif,-0.22720654,SnBiSb3Te5_gen_671,4.5,1.5
MatterGen-base,formula_Sm(GaAu)2_gen_8295_relaxed.cif,3.983453e-05,-1.0495141646827285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm(GaAu)2_gen_8295_relaxed.cif,-0.61199045,Sm(GaAu)2_gen_8295,6.8,4.621688003316537
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MatterGen-base,formula_SrZn4CuPd2_gen_11014_relaxed.cif,-0.0003265664,-5.909418992571898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrZn4CuPd2_gen_11014_relaxed.cif,-0.42202577,SrZn4CuPd2_gen_11014,6.25,1.3919410907075054
MatterGen-base,formula_Sr2LiHg_gen_8150_relaxed.cif,-0.0026831776,-0.0159127225738436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2LiHg_gen_8150_relaxed.cif,-0.33230588,Sr2LiHg_gen_8150,4.5,2.5
MatterGen-base,formula_SrLiCaTb4CuTe8_gen_9257_relaxed.cif,1.0006979,-0.0338646237392283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiCaTb4CuTe8_gen_9257_relaxed.cif,-1.4812325,SrLiCaTb4CuTe8_gen_9257,3.875,2.2043990110685496
MatterGen-base,formula_SrLi(PRh)2_gen_1986_relaxed.cif,-0.001437623,-1.6745878532358726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi(PRh)2_gen_1986_relaxed.cif,-0.950794,SrLi(PRh)2_gen_1986,6.666666666666667,2.68741924943285
MatterGen-base,formula_ScRh2_gen_10487_relaxed.cif,-0.0013205893,-1.2410167383651236e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScRh2_gen_10487_relaxed.cif,-0.79697406,ScRh2_gen_10487,10.333333333333334,0.4714045207910317
MatterGen-base,formula_Si4SnPt5_gen_9028_relaxed.cif,0.0011231527,-0.8938014470812039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si4SnPt5_gen_9028_relaxed.cif,-0.62303174,Si4SnPt5_gen_9028,5.2,1.1661903789690602
MatterGen-base,formula_SrHg5_gen_1426_relaxed.cif,-0.0014672391,-0.2694024709982063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrHg5_gen_1426_relaxed.cif,-0.3087912,SrHg5_gen_1426,8.0,3.265986323710904
MatterGen-base,formula_SmTlSe2_gen_6267_relaxed.cif,0.9866631,-8.170863039970659e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmTlSe2_gen_6267_relaxed.cif,-1.4489844,SmTlSe2_gen_6267,4.5,1.5
MatterGen-base,formula_Sm3Zn2Hg3_gen_3791_relaxed.cif,-0.0012501068,-0.4946344105627163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Zn2Hg3_gen_3791_relaxed.cif,-0.41350594,Sm3Zn2Hg3_gen_3791,6.0,3.7416573867739413
MatterGen-base,formula_Sr2Mg3AgHg4_gen_4118_relaxed.cif,-0.001309596,-0.3807757642836615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Mg3AgHg4_gen_4118_relaxed.cif,-0.3590554,Sr2Mg3AgHg4_gen_4118,5.0,2.1447610589527217
MatterGen-base,formula_Sr4Hg7Sb_gen_11549_relaxed.cif,-0.0018804595,-0.5233986936690537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Hg7Sb_gen_11549_relaxed.cif,-0.582169,Sr4Hg7Sb_gen_11549,6.0,4.242640687119285
MatterGen-base,formula_SrCuGe2_gen_8216_relaxed.cif,-1.30310655e-05,-0.5418705807330235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCuGe2_gen_8216_relaxed.cif,-0.44556525,SrCuGe2_gen_8216,6.5,4.387482193696061
MatterGen-base,formula_SrCdIn_gen_7998_relaxed.cif,-0.0013580993,-0.3445579680934472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCdIn_gen_7998_relaxed.cif,-0.4061445,SrCdIn_gen_7998,6.0,4.242640687119285
MatterGen-base,formula_SrRh3_gen_7135_relaxed.cif,-0.0021956675,-0.7105501345576261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrRh3_gen_7135_relaxed.cif,-0.25435662,SrRh3_gen_7135,9.0,4.123105625617661
MatterGen-base,formula_Sr3Sn4_gen_10512_relaxed.cif,0.00031759217,-9.304683627367153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Sn4_gen_10512_relaxed.cif,-0.61679196,Sr3Sn4_gen_10512,4.142857142857143,1.6413036132965795
MatterGen-base,formula_SrCa2SmEr2_gen_7009_relaxed.cif,-0.0017363802,-7.336944556929562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa2SmEr2_gen_7009_relaxed.cif,0.03485538,SrCa2SmEr2_gen_7009,10.5,1.5
MatterGen-base,formula_Sr3Co2PbCl12_gen_5461_relaxed.cif,1.001079,-1.0347228785477956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Co2PbCl12_gen_5461_relaxed.cif,-2.0128088,Sr3Co2PbCl12_gen_5461,2.6666666666666665,2.357022603955158
MatterGen-base,formula_SrLi6Ca5_gen_5784_relaxed.cif,-0.0028026104,-1.0276816913878296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi6Ca5_gen_5784_relaxed.cif,0.03140296,SrLi6Ca5_gen_5784,6.333333333333333,2.6562295750848715
MatterGen-base,formula_Sm4TlPb_gen_95_relaxed.cif,-0.0005840175,-7.606237496124903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4TlPb_gen_95_relaxed.cif,-0.37184507,Sm4TlPb_gen_95,8.0,4.242640687119285
MatterGen-base,formula_SrLiEuAu3_gen_564_relaxed.cif,-0.0015127286,-0.2845841898873101,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiEuAu3_gen_564_relaxed.cif,-0.750268,SrLiEuAu3_gen_564,4.333333333333333,2.9249881291307074
MatterGen-base,formula_Sm6P3S2Br_gen_3036_relaxed.cif,-0.0010694079,-1.0122896749773368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6P3S2Br_gen_3036_relaxed.cif,-1.8537784,Sm6P3S2Br_gen_3036,5.5,0.7637626158259734
MatterGen-base,formula_SeCl2_gen_5802_relaxed.cif,0.99997663,-0.470030826341004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SeCl2_gen_5802_relaxed.cif,-0.7110404,SeCl2_gen_5802,1.5555555555555556,0.4969039949999533
MatterGen-base,formula_SmYGa2_gen_9703_relaxed.cif,-0.0008425787,-8.566645841087567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmYGa2_gen_9703_relaxed.cif,-0.6295461,SmYGa2_gen_9703,4.5,2.5
MatterGen-base,formula_SrCaCl4_gen_7307_relaxed.cif,1.0002888,-0.1241526328018504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCaCl4_gen_7307_relaxed.cif,-2.8164985,SrCaCl4_gen_7307,4.0,1.4142135623730951
MatterGen-base,formula_ScCoNiGe_gen_3166_relaxed.cif,-0.0003426671,-9.006036249526325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCoNiGe_gen_3166_relaxed.cif,-0.5120653,ScCoNiGe_gen_3166,8.0,0.0
MatterGen-base,formula_Sr4EuBi4O11_gen_6653_relaxed.cif,0.0010486692,-2.4704037166252406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4EuBi4O11_gen_6653_relaxed.cif,-2.366048,Sr4EuBi4O11_gen_6653,3.15,1.8513508581573617
MatterGen-base,formula_Sm6CoTe2P2I_gen_435_relaxed.cif,-9.378418e-05,-8.76665775486194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6CoTe2P2I_gen_435_relaxed.cif,-1.3454531,Sm6CoTe2P2I_gen_435,4.333333333333333,1.7480147469502525
MatterGen-base,formula_Sr2GaPb2_gen_7267_relaxed.cif,-0.0016363338,-0.3728195506278253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2GaPb2_gen_7267_relaxed.cif,-0.5044416,Sr2GaPb2_gen_7267,4.0,1.8973665961010275
MatterGen-base,formula_SmPd3_gen_8584_relaxed.cif,-0.00010406971,-8.17410480455864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmPd3_gen_8584_relaxed.cif,-0.841349,SmPd3_gen_8584,11.0,0.7071067811865476
MatterGen-base,formula_SnAsI7_gen_1398_relaxed.cif,1.0002091,-0.3341303074026879,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnAsI7_gen_1398_relaxed.cif,-0.5068258,SnAsI7_gen_1398,1.5555555555555556,1.0657403385139377
MatterGen-base,formula_Sm2ZnIr_gen_3142_relaxed.cif,-0.00017536432,-7.845705594826728e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2ZnIr_gen_3142_relaxed.cif,-0.48438543,Sm2ZnIr_gen_3142,8.0,0.0
MatterGen-base,formula_Sm3SiTe2_gen_10013_relaxed.cif,0.00045636296,-6.892410050095509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3SiTe2_gen_10013_relaxed.cif,-1.3385531,Sm3SiTe2_gen_10013,5.666666666666667,0.4714045207910316
MatterGen-base,formula_Sm8Sb3Te4S_gen_6573_relaxed.cif,0.00058632344,-2.5334962652010843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm8Sb3Te4S_gen_6573_relaxed.cif,-1.5733305,Sm8Sb3Te4S_gen_6573,5.625,0.4841229182759271
MatterGen-base,formula_SmDyGaRh_gen_8211_relaxed.cif,-0.00080268085,-0.0616469646966627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDyGaRh_gen_8211_relaxed.cif,-0.75431955,SmDyGaRh_gen_8211,4.5,2.5
MatterGen-base,formula_Sr2SbPb3Au4_gen_4552_relaxed.cif,-8.452684e-05,-0.8399443246083326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2SbPb3Au4_gen_4552_relaxed.cif,-0.44259396,Sr2SbPb3Au4_gen_4552,6.8,4.621688003316537
MatterGen-base,formula_Sc2SnRh2_gen_11819_relaxed.cif,0.00011841953,-9.705772623807037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2SnRh2_gen_11819_relaxed.cif,-0.88393617,Sc2SnRh2_gen_11819,5.6,1.8547236990991407
MatterGen-base,formula_Sm6Sn2Te_gen_6344_relaxed.cif,0.0003349483,-8.569872913342872e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6Sn2Te_gen_6344_relaxed.cif,-0.74832594,Sm6Sn2Te_gen_6344,7.0,2.309401076758503
MatterGen-base,formula_SrSnHg_gen_5322_relaxed.cif,-0.0015770122,-0.0090103569998529,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSnHg_gen_5322_relaxed.cif,-0.521348,SrSnHg_gen_5322,6.0,1.8257418583505538
MatterGen-base,formula_ScTaOs_gen_3052_relaxed.cif,0.0007198751,-4.006107106907825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTaOs_gen_3052_relaxed.cif,-0.33802497,ScTaOs_gen_3052,7.333333333333333,0.9428090415820634
MatterGen-base,formula_Ta5Pt_gen_7701_relaxed.cif,0.00036025792,-1.2660763202167808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta5Pt_gen_7701_relaxed.cif,-0.27681836,Ta5Pt_gen_7701,8.0,0.0
MatterGen-base,formula_SrAs2Pd_gen_2188_relaxed.cif,-6.6842884e-05,-5.417149133335635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrAs2Pd_gen_2188_relaxed.cif,-0.771415,SrAs2Pd_gen_2188,6.0,2.0
MatterGen-base,formula_Sr4Li3Ca2_gen_8813_relaxed.cif,-0.002755046,-1.0600960387733097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Li3Ca2_gen_8813_relaxed.cif,-0.025312334,Sr4Li3Ca2_gen_8813,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Sm2In_gen_6482_relaxed.cif,-0.00040688738,-5.456281636908776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2In_gen_6482_relaxed.cif,-0.3367756,Sm2In_gen_6482,8.0,4.242640687119285
MatterGen-base,formula_SmY2Al_gen_6918_relaxed.cif,-0.00083078817,-0.0481943522169096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmY2Al_gen_6918_relaxed.cif,-0.1795177,SmY2Al_gen_6918,10.5,0.8660254037844386
MatterGen-base,formula_Sm2FeBC3_gen_3361_relaxed.cif,0.00086519495,-0.3064090377527226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2FeBC3_gen_3361_relaxed.cif,-0.3428127,Sm2FeBC3_gen_3361,3.142857142857143,2.4743582965269675
MatterGen-base,formula_SmDyErCd_gen_4729_relaxed.cif,-0.00061575696,-4.50098563056214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDyErCd_gen_4729_relaxed.cif,-0.15140678,SmDyErCd_gen_4729,8.0,2.8284271247461903
MatterGen-base,formula_SrCaCd2_gen_5400_relaxed.cif,-0.0029883161,-4.746411004971173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCaCd2_gen_5400_relaxed.cif,-0.32536152,SrCaCd2_gen_5400,8.0,0.0
MatterGen-base,formula_SrCaMnCl6_gen_6810_relaxed.cif,0.9988656,-1.1361485125489219e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCaMnCl6_gen_6810_relaxed.cif,-2.3370085,SrCaMnCl6_gen_6810,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_SrEuTiMnO6_gen_6386_relaxed.cif,-0.0019300021,-3.9858928755333833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrEuTiMnO6_gen_6386_relaxed.cif,-3.0967486,SrEuTiMnO6_gen_6386,4.8,3.919183588453085
MatterGen-base,formula_SmZn2Ni_gen_11618_relaxed.cif,-0.0005421862,-1.2033540528802704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmZn2Ni_gen_11618_relaxed.cif,-0.32303005,SmZn2Ni_gen_11618,7.5,2.8722813232690143
MatterGen-base,formula_Sm4CNF2_gen_7343_relaxed.cif,0.0018912777,-0.0838512635370123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4CNF2_gen_7343_relaxed.cif,-1.9998376,Sm4CNF2_gen_7343,4.5,1.118033988749895
MatterGen-base,formula_SmMg2Ir_gen_11288_relaxed.cif,-0.00018059835,-9.038175893427089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmMg2Ir_gen_11288_relaxed.cif,-0.4739833,SmMg2Ir_gen_11288,4.5,2.0615528128088303
MatterGen-base,formula_Sr5Tm3O10_gen_9321_relaxed.cif,0.9991871,-0.0217181801600096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr5Tm3O10_gen_9321_relaxed.cif,-3.489746,Sr5Tm3O10_gen_9321,3.5555555555555554,1.7391639824998364
MatterGen-base,formula_SnPt2Pb_gen_10837_relaxed.cif,0.00048876926,-5.3340959970235734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnPt2Pb_gen_10837_relaxed.cif,-0.3585788,SnPt2Pb_gen_10837,7.0,1.0
MatterGen-base,formula_Sr2SnPdO6_gen_482_relaxed.cif,0.0012876466,-6.775530878618437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2SnPdO6_gen_482_relaxed.cif,-2.2067752,Sr2SnPdO6_gen_482,4.8,3.919183588453085
MatterGen-base,formula_SmTmTl6_gen_2135_relaxed.cif,8.050725e-05,-5.102425789245344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmTmTl6_gen_2135_relaxed.cif,-0.21028805,SmTmTl6_gen_2135,12.0,0.0
MatterGen-base,formula_ScNi2RuC_gen_7593_relaxed.cif,-0.0012913495,-1.8950961636204813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScNi2RuC_gen_7593_relaxed.cif,-0.3615573,ScNi2RuC_gen_7593,4.8,3.919183588453085
MatterGen-base,formula_Sm2NiP_gen_8208_relaxed.cif,-0.002069205,-0.530636195679217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2NiP_gen_8208_relaxed.cif,-0.9397545,Sm2NiP_gen_8208,4.25,2.277608394786075
MatterGen-base,formula_Sr2Be(GaPd)8_gen_8078_relaxed.cif,-0.00045288727,-0.3648365752385029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Be(GaPd)8_gen_8078_relaxed.cif,-0.66168654,Sr2Be(GaPd)8_gen_8078,4.578947368421052,3.732020610786492
MatterGen-base,formula_Sr3PdAu_gen_10490_relaxed.cif,-0.00089611113,-7.524420296964499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3PdAu_gen_10490_relaxed.cif,-0.64258116,Sr3PdAu_gen_10490,3.6,1.4966629547095767
MatterGen-base,formula_Sm3SiHg_gen_11036_relaxed.cif,-0.00057965517,-0.6755555088640098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3SiHg_gen_11036_relaxed.cif,-0.52732944,Sm3SiHg_gen_11036,5.2,1.32664991614216
MatterGen-base,formula_SrInGa3_gen_7474_relaxed.cif,-0.001075156,-0.0217779565843494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrInGa3_gen_7474_relaxed.cif,-0.37852585,SrInGa3_gen_7474,6.4,3.9293765408777004
MatterGen-base,formula_Sm6HoTl_gen_1143_relaxed.cif,-5.281344e-05,-0.3719592165490453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6HoTl_gen_1143_relaxed.cif,-0.06790372,Sm6HoTl_gen_1143,11.625,0.6959705453537527
MatterGen-base,formula_Sr(AgHg)2_gen_4924_relaxed.cif,-0.0006203912,-9.855670839862466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(AgHg)2_gen_4924_relaxed.cif,-0.2532734,Sr(AgHg)2_gen_4924,6.8,1.469693845669907
MatterGen-base,formula_Sr2BiPd_gen_9418_relaxed.cif,-0.00065340847,-0.7588969213116314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2BiPd_gen_9418_relaxed.cif,-0.7424884,Sr2BiPd_gen_9418,4.5,1.5
MatterGen-base,formula_Sm2BiHO_gen_4961_relaxed.cif,0.001290448,-0.0442117187963307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2BiHO_gen_4961_relaxed.cif,-1.8844249,Sm2BiHO_gen_4961,6.4,4.800000000000001
MatterGen-base,formula_SiB(OsW)2_gen_10646_relaxed.cif,0.00031608716,-7.252792378237004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiB(OsW)2_gen_10646_relaxed.cif,-0.22122636,SiB(OsW)2_gen_10646,3.3333333333333335,0.7453559924999298
MatterGen-base,formula_SrTlHgPb_gen_6714_relaxed.cif,-0.00084617734,-0.2144514762317727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTlHgPb_gen_6714_relaxed.cif,-0.35293496,SrTlHgPb_gen_6714,12.0,0.0
MatterGen-base,formula_SrZn(SbPd2)2_gen_4196_relaxed.cif,-0.0008170828,1.171004542900562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrZn(SbPd2)2_gen_4196_relaxed.cif,-0.68652415,SrZn(SbPd2)2_gen_4196,6.25,2.680951323690902
MatterGen-base,formula_Sr4Al3_gen_4866_relaxed.cif,-0.0011542104,-4.059541364163765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Al3_gen_4866_relaxed.cif,-0.14587042,Sr4Al3_gen_4866,3.2857142857142856,1.1605769149479943
MatterGen-base,formula_Sr(TlPd2)2_gen_11322_relaxed.cif,-0.002089534,-0.2366312908556046,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(TlPd2)2_gen_11322_relaxed.cif,-0.37768167,Sr(TlPd2)2_gen_11322,6.142857142857143,1.5971914124998496
MatterGen-base,formula_SmSi2Ni_gen_2776_relaxed.cif,-0.00011644885,-7.330120640484524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmSi2Ni_gen_2776_relaxed.cif,-0.800051,SmSi2Ni_gen_2776,5.0,2.1213203435596424
MatterGen-base,formula_Sr3In3PbO11_gen_2591_relaxed.cif,0.99827635,-0.0307039990438565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3In3PbO11_gen_2591_relaxed.cif,-2.2090309,Sr3In3PbO11_gen_2591,2.888888888888889,1.852592444503674
MatterGen-base,formula_ScCoNiSn_gen_9417_relaxed.cif,0.00040478632,-1.01652706163917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCoNiSn_gen_9417_relaxed.cif,-0.45696944,ScCoNiSn_gen_9417,8.0,0.0
MatterGen-base,formula_TaF5_gen_7314_relaxed.cif,1.0011499,-1.2174127468698737,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_TaF5_gen_7314_relaxed.cif,-3.5556915,TaF5_gen_7314,1.6666666666666667,1.1055415967851332
MatterGen-base,formula_SrAl4Zn_gen_10122_relaxed.cif,-0.00036342442,-1.1871681798701077,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrAl4Zn_gen_10122_relaxed.cif,-0.21081571,SrAl4Zn_gen_10122,5.833333333333333,2.9674156357941426
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MatterGen-base,formula_Sc3Ga3Si2Rh_gen_1542_relaxed.cif,-0.00032009557,-7.859075069066079e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3Ga3Si2Rh_gen_1542_relaxed.cif,-0.78855073,Sc3Ga3Si2Rh_gen_1542,5.333333333333333,2.0548046676563256
MatterGen-base,formula_Sm4Ga5Rh7_gen_9290_relaxed.cif,-0.00023912266,-3.825165264303005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4Ga5Rh7_gen_9290_relaxed.cif,-0.81354713,Sm4Ga5Rh7_gen_9290,5.8125,2.6743866119168334
MatterGen-base,formula_SmFe11C_gen_8346_relaxed.cif,-0.0009982958,-0.0378553627349477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmFe11C_gen_8346_relaxed.cif,0.0004994124,SmFe11C_gen_8346,4.076923076923077,3.173484822267118
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MatterGen-base,formula_SmDyPN_gen_7717_relaxed.cif,-0.00082714856,-9.19742752046254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDyPN_gen_7717_relaxed.cif,-1.5486317,SmDyPN_gen_7717,6.0,0.0
MatterGen-base,formula_SmNiB_gen_6288_relaxed.cif,-0.0019769594,-6.488899282241964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmNiB_gen_6288_relaxed.cif,-0.44063783,SmNiB_gen_6288,5.333333333333333,1.885618083164127
MatterGen-base,formula_SmEr2ZrP4_gen_4740_relaxed.cif,-0.0014658719,-9.033196339107493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmEr2ZrP4_gen_4740_relaxed.cif,-1.5357883,SmEr2ZrP4_gen_4740,6.0,0.0
MatterGen-base,formula_SmSc2Ga_gen_2908_relaxed.cif,-0.0009809881,-3.5888207513636584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmSc2Ga_gen_2908_relaxed.cif,-0.33679572,SmSc2Ga_gen_2908,7.0,3.3166247903554
MatterGen-base,formula_SmSbI_gen_4955_relaxed.cif,-0.0007818341,-0.4387279321971596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmSbI_gen_4955_relaxed.cif,-1.3194404,SmSbI_gen_4955,5.666666666666667,2.6246692913372702
MatterGen-base,formula_Sn4IrRh_gen_889_relaxed.cif,0.001313366,-9.213413694175209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn4IrRh_gen_889_relaxed.cif,-0.2881263,Sn4IrRh_gen_889,7.333333333333333,1.8856180831641267
MatterGen-base,formula_Ta2Ge2Ir_gen_437_relaxed.cif,0.0011408627,-1.3507601869300128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2Ge2Ir_gen_437_relaxed.cif,-0.36374742,Ta2Ge2Ir_gen_437,4.8,1.8330302779823362
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MatterGen-base,formula_Sn2Ge_gen_2665_relaxed.cif,0.00033335388,-8.882529672542398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn2Ge_gen_2665_relaxed.cif,0.033576593,Sn2Ge_gen_2665,4.666666666666667,0.9428090415820634
MatterGen-base,formula_SmZnHg_gen_2451_relaxed.cif,-0.0012574345,-6.086929241014136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmZnHg_gen_2451_relaxed.cif,-0.4047144,SmZnHg_gen_2451,5.777777777777778,3.937787810370967
MatterGen-base,formula_Si2Ni3Ru_gen_259_relaxed.cif,0.00036895648,-8.347470263005499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si2Ni3Ru_gen_259_relaxed.cif,-0.47396937,Si2Ni3Ru_gen_259,5.333333333333333,1.8856180831641267
MatterGen-base,formula_ScV5O10_gen_57_relaxed.cif,0.9997989,-1.979649891276275e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScV5O10_gen_57_relaxed.cif,-2.7326932,ScV5O10_gen_57,3.25,1.3919410907075054
MatterGen-base,formula_Sn2Hg3Au_gen_11395_relaxed.cif,0.0001935102,-0.2325453300796171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn2Hg3Au_gen_11395_relaxed.cif,-0.022111043,Sn2Hg3Au_gen_11395,4.166666666666667,1.2133516482134197
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MatterGen-base,formula_SmEr2TmMg_gen_8751_relaxed.cif,-0.00018631667,-0.1826324583652797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmEr2TmMg_gen_8751_relaxed.cif,0.006067127,SmEr2TmMg_gen_8751,12.0,0.0
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MatterGen-base,formula_Sn4Pd_gen_1400_relaxed.cif,0.00059647486,-2.20176284599424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn4Pd_gen_1400_relaxed.cif,-0.25026304,Sn4Pd_gen_1400,3.2,2.4
MatterGen-base,formula_Sm2Y2Ho7Er_gen_8367_relaxed.cif,-0.0010634586,-0.6264689124278545,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Y2Ho7Er_gen_8367_relaxed.cif,0.017526641,Sm2Y2Ho7Er_gen_8367,12.0,0.0
MatterGen-base,formula_ScCrIr2_gen_10079_relaxed.cif,-0.00053422153,-2.4506740460113177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCrIr2_gen_10079_relaxed.cif,-0.6310236,ScCrIr2_gen_10079,12.0,0.0
MatterGen-base,formula_SrErMgTl_gen_4780_relaxed.cif,-0.001533702,-0.0187078708697273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrErMgTl_gen_4780_relaxed.cif,-0.23203647,SrErMgTl_gen_4780,9.25,1.6393596310755
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MatterGen-base,formula_ScIO_gen_8671_relaxed.cif,0.99726117,-0.5162317763383839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScIO_gen_8671_relaxed.cif,-2.9251776,ScIO_gen_8671,3.3333333333333335,0.9428090415820634
MatterGen-base,formula_SrFeO2_gen_4749_relaxed.cif,0.9986191,-8.999017009619652e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrFeO2_gen_4749_relaxed.cif,-2.3487184,SrFeO2_gen_4749,3.25,2.277608394786075
MatterGen-base,formula_ScCuAg2_gen_10845_relaxed.cif,0.00019563362,-4.713123460204605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCuAg2_gen_10845_relaxed.cif,-0.24811718,ScCuAg2_gen_10845,9.25,0.82915619758885
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MatterGen-base,formula_Ta7(FeMo)2_gen_8937_relaxed.cif,0.0012255013,-8.042050310691239e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta7(FeMo)2_gen_8937_relaxed.cif,-0.17876425,Ta7(FeMo)2_gen_8937,8.0,0.0
MatterGen-base,formula_Sr3AsBr3_gen_11301_relaxed.cif,0.99872243,-7.080995579202418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3AsBr3_gen_11301_relaxed.cif,-2.0388007,Sr3AsBr3_gen_11301,5.142857142857143,0.989743318610787
MatterGen-base,formula_SrGePd_gen_10394_relaxed.cif,-0.00012983754,-3.8411331502865735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGePd_gen_10394_relaxed.cif,-0.7704102,SrGePd_gen_10394,6.0,4.242640687119285
MatterGen-base,formula_Sm(ZnGa)2_gen_6667_relaxed.cif,-0.0015403591,-9.573672531108865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm(ZnGa)2_gen_6667_relaxed.cif,-0.44841018,Sm(ZnGa)2_gen_6667,6.8,4.621688003316537
MatterGen-base,formula_Sm2MgAl4Rh3_gen_4558_relaxed.cif,-0.00046296045,-0.038450166724137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2MgAl4Rh3_gen_4558_relaxed.cif,-0.79498374,Sm2MgAl4Rh3_gen_4558,6.8,2.9257477676655586
MatterGen-base,formula_SiP3W2_gen_111_relaxed.cif,0.0006884225,-0.1288937270270538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiP3W2_gen_111_relaxed.cif,-0.28880826,SiP3W2_gen_111,5.666666666666667,2.6246692913372702
MatterGen-base,formula_SrPdO2_gen_10179_relaxed.cif,-0.0009057075,-1.6273101185871892e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPdO2_gen_10179_relaxed.cif,-1.9859651,SrPdO2_gen_10179,3.5,1.6583123951777
MatterGen-base,formula_SmDy3(TmAs3)2_gen_5995_relaxed.cif,-0.0017583817,-1.2323271329632425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy3(TmAs3)2_gen_5995_relaxed.cif,-1.506268,SmDy3(TmAs3)2_gen_5995,6.0,0.0
MatterGen-base,formula_SnHg3Bi2_gen_10206_relaxed.cif,-0.00137401,-0.2368034398934825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnHg3Bi2_gen_10206_relaxed.cif,-0.007875249,SnHg3Bi2_gen_10206,4.25,1.7853571071357126
MatterGen-base,formula_SrEuAl2_gen_10301_relaxed.cif,-0.0008800663,-6.138420515381915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrEuAl2_gen_10301_relaxed.cif,-0.02932249,SrEuAl2_gen_10301,7.0,2.1213203435596424
MatterGen-base,formula_Sr2Zn2Pd_gen_8455_relaxed.cif,-0.0015108883,-5.2012714044732424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Zn2Pd_gen_8455_relaxed.cif,-0.45207828,Sr2Zn2Pd_gen_8455,5.2,3.2186953878862163
MatterGen-base,formula_ScGaBiSbO8_gen_9573_relaxed.cif,0.9996847,-0.1255595568850961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScGaBiSbO8_gen_9573_relaxed.cif,-2.1110969,ScGaBiSbO8_gen_9573,2.0,1.4142135623730951
MatterGen-base,formula_Sm4Ho2Tm3_gen_10395_relaxed.cif,-0.00042757392,-0.1613703934748697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4Ho2Tm3_gen_10395_relaxed.cif,0.014249414,Sm4Ho2Tm3_gen_10395,12.0,0.0
MatterGen-base,formula_SrErTe2(ClO6)2_gen_6764_relaxed.cif,1.000519,-0.3432820828099251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrErTe2(ClO6)2_gen_6764_relaxed.cif,-1.7290965,SrErTe2(ClO6)2_gen_6764,1.8888888888888888,1.3698697784375504
MatterGen-base,formula_SrPr3CuAg3S8_gen_2594_relaxed.cif,1.0006068,-0.1849237670421445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPr3CuAg3S8_gen_2594_relaxed.cif,-1.5075345,SrPr3CuAg3S8_gen_2594,3.4375,1.4563975247163805
MatterGen-base,formula_Sr5PrSmGaSe10_gen_9100_relaxed.cif,1.0004919,-0.0802813962525228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr5PrSmGaSe10_gen_9100_relaxed.cif,-1.981177,Sr5PrSmGaSe10_gen_9100,4.111111111111111,2.1573875376608442
MatterGen-base,formula_Sr4Li2TlF11_gen_10163_relaxed.cif,0.9994843,-0.5966299537902638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Li2TlF11_gen_10163_relaxed.cif,-3.7278068,Sr4Li2TlF11_gen_10163,3.3333333333333335,2.1858128414340006
MatterGen-base,formula_Sm3Ag2Hg_gen_5162_relaxed.cif,0.0013211109,-0.0183613683633623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Ag2Hg_gen_5162_relaxed.cif,-0.31672844,Sm3Ag2Hg_gen_5162,5.833333333333333,0.8975274678557508
MatterGen-base,formula_SrGe2Ir3_gen_534_relaxed.cif,0.00037923828,-1.0325506414340756e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGe2Ir3_gen_534_relaxed.cif,-0.49912748,SrGe2Ir3_gen_534,7.0,5.0
MatterGen-base,formula_Ta2Mo3_gen_4042_relaxed.cif,-0.0005592145,-1.2880190684574985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2Mo3_gen_4042_relaxed.cif,-0.14771736,Ta2Mo3_gen_4042,8.0,0.0
MatterGen-base,formula_Sm3InS6_gen_9369_relaxed.cif,0.9998177,-0.0522185520347977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3InS6_gen_9369_relaxed.cif,-2.0162587,Sm3InS6_gen_9369,3.5,2.247220505424423
MatterGen-base,formula_SmVSi_gen_4891_relaxed.cif,-0.00024507195,-1.412393051701516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmVSi_gen_4891_relaxed.cif,-0.5352045,SmVSi_gen_4891,5.333333333333333,1.8856180831641267
MatterGen-base,formula_SmHo3Pt_gen_140_relaxed.cif,-0.0008346364,-0.0928665952805853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmHo3Pt_gen_140_relaxed.cif,-0.56862825,SmHo3Pt_gen_140,3.7,2.9342801502242417
MatterGen-base,formula_Sm3Mn4O11_gen_11315_relaxed.cif,0.0025261007,-2.4407650743213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Mn4O11_gen_11315_relaxed.cif,-2.7390285,Sm3Mn4O11_gen_11315,3.5555555555555554,2.2166597048066667
MatterGen-base,formula_SeF14_gen_9144_relaxed.cif,0.9994229,-0.7058367497608695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SeF14_gen_9144_relaxed.cif,-1.1879382,SeF14_gen_9144,1.3333333333333333,1.247219128924647
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MatterGen-base,formula_Sr2Ta2N5_gen_2601_relaxed.cif,0.9998132,4.4555976350541744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Ta2N5_gen_2601_relaxed.cif,-1.1866076,Sr2Ta2N5_gen_2601,2.4444444444444446,1.2570787221094177
MatterGen-base,formula_SrCuH3_gen_3519_relaxed.cif,0.9977108,-3.312407326013696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCuH3_gen_3519_relaxed.cif,-0.4614924,SrCuH3_gen_3519,3.0,3.0983866769659336
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MatterGen-base,formula_SrLa2Zn_gen_8183_relaxed.cif,-0.00093467534,-7.682588369011365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLa2Zn_gen_8183_relaxed.cif,-0.05165553,SrLa2Zn_gen_8183,4.5,2.598076211353316
MatterGen-base,formula_Sm3ZrSb4_gen_1850_relaxed.cif,-0.00023728609,-6.027987914215201e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3ZrSb4_gen_1850_relaxed.cif,-1.123322,Sm3ZrSb4_gen_1850,6.0,0.0
MatterGen-base,formula_Sm2HoScTe4_gen_8464_relaxed.cif,-0.00038101524,-0.7372588498535418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2HoScTe4_gen_8464_relaxed.cif,-1.4688339,Sm2HoScTe4_gen_8464,6.0,0.0
MatterGen-base,formula_Sr2InSb3Rh4_gen_1854_relaxed.cif,-0.0011371672,-7.297349433904212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2InSb3Rh4_gen_1854_relaxed.cif,-0.6980096,Sr2InSb3Rh4_gen_1854,6.8,4.621688003316537
MatterGen-base,formula_ScAl4Ir5_gen_2033_relaxed.cif,-0.00012358278,4.942845317658418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScAl4Ir5_gen_2033_relaxed.cif,-0.98275316,ScAl4Ir5_gen_2033,8.4,1.2
MatterGen-base,formula_SmSiNiBPt6_gen_5589_relaxed.cif,-0.0010371059,-0.0261830134130511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmSiNiBPt6_gen_5589_relaxed.cif,-0.6785573,SmSiNiBPt6_gen_5589,2.8,2.5612496949731396
MatterGen-base,formula_SnBi_gen_829_relaxed.cif,0.0016453415,-5.3384192160427774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnBi_gen_829_relaxed.cif,-0.060972184,SnBi_gen_829,6.0,0.0
MatterGen-base,formula_Sc5Tl2Co2Cu_gen_3689_relaxed.cif,-0.0014013499,-3.636733414314979e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc5Tl2Co2Cu_gen_3689_relaxed.cif,-0.33577612,Sc5Tl2Co2Cu_gen_3689,4.6,2.3323807579381204
MatterGen-base,formula_Sc2TlZn_gen_7534_relaxed.cif,-0.0019834042,-9.416723224825472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2TlZn_gen_7534_relaxed.cif,-0.34478515,Sc2TlZn_gen_7534,8.0,0.0
MatterGen-base,formula_ScBePd2_gen_9736_relaxed.cif,-0.00074539706,-1.4202989498836529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScBePd2_gen_9736_relaxed.cif,-0.70925045,ScBePd2_gen_9736,7.5,2.8722813232690143
MatterGen-base,formula_Sm2Ge2Ru2C_gen_3287_relaxed.cif,0.00013169646,-1.148038756081472e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Ge2Ru2C_gen_3287_relaxed.cif,-0.6054661,Sm2Ge2Ru2C_gen_3287,2.0,0.7559289460184544
MatterGen-base,formula_Sc2Ni_gen_10979_relaxed.cif,-0.00057848915,-1.028687111916513,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2Ni_gen_10979_relaxed.cif,-0.36554724,Sc2Ni_gen_10979,3.3333333333333335,2.160246899469287
MatterGen-base,formula_Sn3NO3_gen_9091_relaxed.cif,0.99887323,-6.580152303978187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn3NO3_gen_9091_relaxed.cif,-1.3447697,Sn3NO3_gen_9091,3.7142857142857144,1.0301575072754257
MatterGen-base,formula_Sc2ZnPd_gen_58_relaxed.cif,-0.0009914152,-4.9303756013517135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2ZnPd_gen_58_relaxed.cif,-0.63938195,Sc2ZnPd_gen_58,8.0,0.0
MatterGen-base,formula_Sm3Sn7IrRu_gen_2816_relaxed.cif,0.0005536787,-5.9055482098831285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Sn7IrRu_gen_2816_relaxed.cif,-0.5834988,Sm3Sn7IrRu_gen_2816,5.166666666666667,4.13991411612474
MatterGen-base,formula_ScTe4_gen_2920_relaxed.cif,0.004624348,-0.0899437731304769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTe4_gen_2920_relaxed.cif,-0.9166521,ScTe4_gen_2920,4.0,2.0
MatterGen-base,formula_Sr2Ge2Ir2C_gen_11727_relaxed.cif,0.0004787892,-8.242706282241626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Ge2Ir2C_gen_11727_relaxed.cif,-0.5179126,Sr2Ge2Ir2C_gen_11727,2.0,0.7559289460184544
MatterGen-base,formula_Ta5Re2Mo3W2_gen_10791_relaxed.cif,0.0005419664,-3.544441520313743e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta5Re2Mo3W2_gen_10791_relaxed.cif,-0.20256555,Ta5Re2Mo3W2_gen_10791,8.0,0.0
MatterGen-base,formula_SrSnIr_gen_9720_relaxed.cif,0.0012013502,-1.2997522654860966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSnIr_gen_9720_relaxed.cif,-0.54262465,SrSnIr_gen_9720,5.333333333333333,1.885618083164127
MatterGen-base,formula_SrCdHg2_gen_7243_relaxed.cif,-0.0015535802,-0.4919849226891043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCdHg2_gen_7243_relaxed.cif,-0.35208726,SrCdHg2_gen_7243,8.0,0.0
MatterGen-base,formula_ScTiPd7_gen_4859_relaxed.cif,0.00016448274,5.505965110206693e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTiPd7_gen_4859_relaxed.cif,-0.673548,ScTiPd7_gen_4859,11.777777777777779,0.41573970964154905
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MatterGen-base,formula_SmCuSn_gen_7794_relaxed.cif,0.0006524548,-0.4831903966379904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmCuSn_gen_7794_relaxed.cif,-0.5594921,SmCuSn_gen_7794,6.0,4.242640687119285
MatterGen-base,formula_Sm5Sc3_gen_4056_relaxed.cif,-0.0015461594,-1.0407151255590124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5Sc3_gen_4056_relaxed.cif,0.01709567,Sm5Sc3_gen_4056,12.0,0.0
MatterGen-base,formula_Sn2BHPt6_gen_10941_relaxed.cif,-0.0010724217,-0.0384267308763115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn2BHPt6_gen_10941_relaxed.cif,-0.35996658,Sn2BHPt6_gen_10941,3.1,2.879236009777594
MatterGen-base,formula_Sr2CaHg_gen_4671_relaxed.cif,-0.0006186217,-0.0170851644247334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CaHg_gen_4671_relaxed.cif,-0.3011987,Sr2CaHg_gen_4671,4.0,2.449489742783178
MatterGen-base,formula_Sr2Bi_gen_11378_relaxed.cif,-0.00035018846,-3.6710665051908336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Bi_gen_11378_relaxed.cif,-0.8000132,Sr2Bi_gen_11378,6.666666666666667,2.0548046676563256
MatterGen-base,formula_Sm3Nb3S8_gen_7965_relaxed.cif,0.0017580912,-3.442028854887867,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Nb3S8_gen_7965_relaxed.cif,-1.82979,Sm3Nb3S8_gen_7965,4.285714285714286,1.577908716741037
MatterGen-base,formula_Sr4Hg5Ir_gen_6647_relaxed.cif,-0.00027329475,-6.298513802375733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Hg5Ir_gen_6647_relaxed.cif,-0.4485845,Sr4Hg5Ir_gen_6647,4.4,2.244994432064365
MatterGen-base,formula_SmYErSc_gen_1369_relaxed.cif,-0.0013777092,-0.2199048451236174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmYErSc_gen_1369_relaxed.cif,0.013093054,SmYErSc_gen_1369,12.0,0.0
MatterGen-base,formula_Sn3Rh2_gen_1638_relaxed.cif,0.0005211793,-0.5129546774496855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn3Rh2_gen_1638_relaxed.cif,-0.41000354,Sn3Rh2_gen_1638,5.2,1.4696938456699067
MatterGen-base,formula_Ta2Nb2V_gen_11805_relaxed.cif,0.001228597,-2.14289339831148,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2Nb2V_gen_11805_relaxed.cif,-0.01656665,Ta2Nb2V_gen_11805,4.4,2.244994432064365
MatterGen-base,formula_Sr3LiTb2(ReO6)2_gen_6478_relaxed.cif,-0.0011234544,-0.0270211751023073,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3LiTb2(ReO6)2_gen_6478_relaxed.cif,-3.0310917,Sr3LiTb2(ReO6)2_gen_6478,3.0,2.4083189157584592
MatterGen-base,formula_Sm6DySc_gen_7048_relaxed.cif,-0.0013771504,-0.9628360125426076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6DySc_gen_7048_relaxed.cif,0.019922942,Sm6DySc_gen_7048,12.0,0.0
MatterGen-base,formula_ScTaVOs_gen_661_relaxed.cif,0.0002644807,-1.0142418218348325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTaVOs_gen_661_relaxed.cif,-0.28871876,ScTaVOs_gen_661,8.0,0.0
MatterGen-base,formula_Sm4O_gen_6779_relaxed.cif,-4.6670437e-05,-1.1502327328878244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4O_gen_6779_relaxed.cif,-1.2624655,Sm4O_gen_6779,4.8,3.919183588453085
MatterGen-base,formula_Sm3N2_gen_7285_relaxed.cif,-0.00096481293,-8.641250479966744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3N2_gen_7285_relaxed.cif,-1.3239439,Sm3N2_gen_7285,4.8,1.469693845669907
MatterGen-base,formula_SrDy(TlS2)2_gen_6797_relaxed.cif,1.0001132,-2.795798281376729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrDy(TlS2)2_gen_6797_relaxed.cif,-1.6880832,SrDy(TlS2)2_gen_6797,5.25,0.82915619758885
MatterGen-base,formula_Sc8Sn2Pb_gen_9354_relaxed.cif,-8.9637935e-05,-6.44656780997642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc8Sn2Pb_gen_9354_relaxed.cif,-0.4187083,Sc8Sn2Pb_gen_9354,7.636363636363637,2.307014098263549
MatterGen-base,formula_SrIrC_gen_3551_relaxed.cif,-0.00023594871,-0.2773435684988394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrIrC_gen_3551_relaxed.cif,-0.21501836,SrIrC_gen_3551,2.5,0.9574271077563381
MatterGen-base,formula_SmY2H_gen_376_relaxed.cif,-0.0009283349,-1.1252868191495777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmY2H_gen_376_relaxed.cif,-0.24545945,SmY2H_gen_376,6.0,3.6742346141747673
MatterGen-base,formula_Sm2NiAu_gen_3227_relaxed.cif,-0.000875853,-0.6911128164256755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2NiAu_gen_3227_relaxed.cif,-0.537446,Sm2NiAu_gen_3227,8.0,0.0
MatterGen-base,formula_Ta2CrCo_gen_2769_relaxed.cif,-0.0005221553,-7.218410869129056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2CrCo_gen_2769_relaxed.cif,-0.15281767,Ta2CrCo_gen_2769,8.0,0.0
MatterGen-base,formula_SmDy3(TmSc)4_gen_3540_relaxed.cif,-0.001208093,-0.4852927769343718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy3(TmSc)4_gen_3540_relaxed.cif,0.009918153,SmDy3(TmSc)4_gen_3540,12.0,0.0
MatterGen-base,formula_Sm5YP6_gen_872_relaxed.cif,-0.0013407432,-8.96216204137412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5YP6_gen_872_relaxed.cif,-1.5548484,Sm5YP6_gen_872,6.0,0.0
MatterGen-base,formula_SnO2_gen_5663_relaxed.cif,1.0016711,-2.2110270666954928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnO2_gen_5663_relaxed.cif,-1.354943,SnO2_gen_5663,3.0,1.4142135623730951
MatterGen-base,formula_Sm2TmB2Rh5_gen_8838_relaxed.cif,-0.0014784336,-2.044185584132779e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2TmB2Rh5_gen_8838_relaxed.cif,-0.7993767,Sm2TmB2Rh5_gen_8838,5.8,4.1182520563948
MatterGen-base,formula_SrBi2_gen_43_relaxed.cif,0.0010447502,-0.3192181646761718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrBi2_gen_43_relaxed.cif,-0.5854495,SrBi2_gen_43,8.0,1.632993161855452
MatterGen-base,formula_Sr(CeSe2)2_gen_5341_relaxed.cif,0.9996278,-0.0090614768470416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(CeSe2)2_gen_5341_relaxed.cif,-2.2072284,Sr(CeSe2)2_gen_5341,4.785714285714286,1.2058530725810093
MatterGen-base,formula_Sr2LaTl_gen_6497_relaxed.cif,-0.0015522093,-0.242139622123938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2LaTl_gen_6497_relaxed.cif,-0.23551528,Sr2LaTl_gen_6497,7.75,3.2691742076555053
MatterGen-base,formula_Sm2As4Pd3Rh_gen_10711_relaxed.cif,-0.00023850054,-0.027107131207729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2As4Pd3Rh_gen_10711_relaxed.cif,-0.8186158,Sm2As4Pd3Rh_gen_10711,6.8,4.621688003316537
MatterGen-base,formula_SeBrF8_gen_6185_relaxed.cif,1.000466,-0.9956664884877215,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SeBrF8_gen_6185_relaxed.cif,-1.7342752,SeBrF8_gen_6185,1.6,1.4966629547095767
MatterGen-base,formula_Sm3CoBr_gen_321_relaxed.cif,-0.00055715814,-8.138383109322838e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3CoBr_gen_321_relaxed.cif,-0.7090926,Sm3CoBr_gen_321,3.4,1.3564659966250538
MatterGen-base,formula_Sm3Al2Pd7_gen_4705_relaxed.cif,-0.0005953498,-0.3889264007729994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Al2Pd7_gen_4705_relaxed.cif,-0.87710655,Sm3Al2Pd7_gen_4705,4.666666666666667,3.5433819375782165
MatterGen-base,formula_SmYFe17C_gen_1410_relaxed.cif,-0.0005839132,-1.2718007019728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmYFe17C_gen_1410_relaxed.cif,-0.040255025,SmYFe17C_gen_1410,5.85,3.5954832776693593
MatterGen-base,formula_Sm2ErTm7Sc2_gen_273_relaxed.cif,-0.0011517107,-0.5508465813259703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2ErTm7Sc2_gen_273_relaxed.cif,0.00914593,Sm2ErTm7Sc2_gen_273,12.0,0.0
MatterGen-base,formula_SrTl2AuBr6_gen_5082_relaxed.cif,0.99928343,-0.1523586496267006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTl2AuBr6_gen_5082_relaxed.cif,-1.3906008,SrTl2AuBr6_gen_5082,2.8,1.661324772583615
MatterGen-base,formula_SnHgN_gen_8942_relaxed.cif,-0.00014926866,-0.6963095024710194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnHgN_gen_8942_relaxed.cif,0.043743715,SnHgN_gen_8942,4.0,0.0
MatterGen-base,formula_Sm8Te3PbSe4_gen_11545_relaxed.cif,-2.6784837e-06,-7.070319550158865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm8Te3PbSe4_gen_11545_relaxed.cif,-1.6800696,Sm8Te3PbSe4_gen_11545,6.0,0.0
MatterGen-base,formula_Sm4Nb3WN10_gen_4572_relaxed.cif,0.0003803186,-0.1613812366699674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4Nb3WN10_gen_4572_relaxed.cif,-1.3629316,Sm4Nb3WN10_gen_4572,2.888888888888889,1.0999438818457405
MatterGen-base,formula_Sr2SiSnPd6_gen_11016_relaxed.cif,-6.771088e-05,-1.6623604910814247,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2SiSnPd6_gen_11016_relaxed.cif,-0.7202829,Sr2SiSnPd6_gen_11016,3.6,3.32264954516723
MatterGen-base,formula_Sr(NiSb)2_gen_6738_relaxed.cif,-0.00063388795,-1.4598088574556671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(NiSb)2_gen_6738_relaxed.cif,-0.600815,Sr(NiSb)2_gen_6738,6.4,4.800000000000001
MatterGen-base,formula_Sr2Sn4N_gen_5102_relaxed.cif,0.0004856959,-7.56343828830958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Sn4N_gen_5102_relaxed.cif,-0.5517298,Sr2Sn4N_gen_5102,2.0,0.7559289460184544
MatterGen-base,formula_SmFe3Cu2_gen_11791_relaxed.cif,0.00011916086,-1.1885707770989289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmFe3Cu2_gen_11791_relaxed.cif,-0.10695985,SmFe3Cu2_gen_11791,7.0,1.0
MatterGen-base,formula_SrCaTb3Pr_gen_96_relaxed.cif,-0.001514487,-0.6657931169564374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCaTb3Pr_gen_96_relaxed.cif,0.024205104,SrCaTb3Pr_gen_96,10.0,2.0
MatterGen-base,formula_Sr2Li3_gen_1454_relaxed.cif,-0.0034929812,-1.1540104774697542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Li3_gen_1454_relaxed.cif,0.029424429,Sr2Li3_gen_1454,5.4,3.7202150475476548
MatterGen-base,formula_SiSbPd4_gen_11594_relaxed.cif,-0.00046764687,-1.3624093481302974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiSbPd4_gen_11594_relaxed.cif,-0.62676823,SiSbPd4_gen_11594,4.0,2.8284271247461903
MatterGen-base,formula_SrPbAu_gen_6241_relaxed.cif,-0.0008295253,-0.0458860164619903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPbAu_gen_6241_relaxed.cif,-0.6121818,SrPbAu_gen_6241,6.0,4.242640687119285
MatterGen-base,formula_Sr(ZnIn)2_gen_5591_relaxed.cif,-0.0024273843,-4.422136522232516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(ZnIn)2_gen_5591_relaxed.cif,-0.2932094,Sr(ZnIn)2_gen_5591,5.2,5.5641710972974225
MatterGen-base,formula_Sm3Sc2Ag3Te10_gen_7172_relaxed.cif,1.0010295,-0.0154484299719481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Sc2Ag3Te10_gen_7172_relaxed.cif,-1.0887479,Sm3Sc2Ag3Te10_gen_7172,4.222222222222222,1.6850834320114558
MatterGen-base,formula_Sm2Al2Cu5Pt11_gen_1619_relaxed.cif,-0.0008642748,-1.502517245822145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Al2Cu5Pt11_gen_1619_relaxed.cif,-0.6552877,Sm2Al2Cu5Pt11_gen_1619,6.9,1.972308292331602
MatterGen-base,formula_Sr(GePd)2_gen_9414_relaxed.cif,0.00095775723,-6.829159059176928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(GePd)2_gen_9414_relaxed.cif,-0.69450486,Sr(GePd)2_gen_9414,6.8,4.621688003316537
MatterGen-base,formula_SrCa2Cu2H5_gen_8567_relaxed.cif,0.9994068,-1.9832178994723384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa2Cu2H5_gen_8567_relaxed.cif,-0.4486088,SrCa2Cu2H5_gen_8567,2.8,1.9390719429665317
MatterGen-base,formula_Sm3Tm2Hg5_gen_11629_relaxed.cif,-0.0019185506,-5.4211103542728564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Tm2Hg5_gen_11629_relaxed.cif,-0.42865968,Sm3Tm2Hg5_gen_11629,7.8,0.9797958971132713
MatterGen-base,formula_SmHoErAl_gen_3810_relaxed.cif,-0.0008313656,-4.559666915316031e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmHoErAl_gen_3810_relaxed.cif,-0.20747562,SmHoErAl_gen_3810,7.0,3.3166247903554
MatterGen-base,formula_Sr2(Ag2Au)3_gen_10321_relaxed.cif,0.000498455,-5.3523513085410816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2(Ag2Au)3_gen_10321_relaxed.cif,-0.32903647,Sr2(Ag2Au)3_gen_10321,7.090909090909091,1.443137078762504
MatterGen-base,formula_SrHPd3_gen_11219_relaxed.cif,-0.00051086396,-13.063052283127458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrHPd3_gen_11219_relaxed.cif,-0.4327068,SrHPd3_gen_11219,4.8,3.919183588453085
MatterGen-base,formula_Sr3Ca_gen_10852_relaxed.cif,-0.0020017773,-1.0253942706727513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Ca_gen_10852_relaxed.cif,0.009667456,Sr3Ca_gen_10852,12.0,0.0
MatterGen-base,formula_Sm3Mg(PbS4)2_gen_841_relaxed.cif,0.9992962,-0.0594165411361556,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Mg(PbS4)2_gen_841_relaxed.cif,-1.8138604,Sm3Mg(PbS4)2_gen_841,4.571428571428571,1.6781914463529615
MatterGen-base,formula_Sn2GeO4_gen_2051_relaxed.cif,0.9967241,-0.8476685214903842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn2GeO4_gen_2051_relaxed.cif,-1.7936203,Sn2GeO4_gen_2051,2.0,1.1952286093343936
MatterGen-base,formula_Sr2CrN2_gen_4604_relaxed.cif,-2.8386712e-05,-2.4295520394269694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CrN2_gen_4604_relaxed.cif,-0.8092245,Sr2CrN2_gen_4604,2.7,1.7916472867168916
MatterGen-base,formula_Sc2RhAu_gen_7707_relaxed.cif,-0.00044404343,-1.0536213350492809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2RhAu_gen_7707_relaxed.cif,-0.89576375,Sc2RhAu_gen_7707,8.0,0.0
MatterGen-base,formula_Sm3Cd(PdO4)2_gen_5161_relaxed.cif,0.99929094,-0.0357814509796903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Cd(PdO4)2_gen_5161_relaxed.cif,-2.481137,Sm3Cd(PdO4)2_gen_5161,3.0,1.558387444947959
MatterGen-base,formula_Sm8As3CS3_gen_5522_relaxed.cif,-0.00092370063,-8.462143291092724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm8As3CS3_gen_5522_relaxed.cif,-1.6025168,Sm8As3CS3_gen_5522,4.8,1.4696938456699071
MatterGen-base,formula_SmFeB2Os_gen_1196_relaxed.cif,-0.0007409826,-1.6826589997391757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmFeB2Os_gen_1196_relaxed.cif,-0.4588064,SmFeB2Os_gen_1196,6.8,5.6
MatterGen-base,formula_Sr4AgHg5_gen_1160_relaxed.cif,-0.0013013557,-3.6626782562667924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4AgHg5_gen_1160_relaxed.cif,-0.49647805,Sr4AgHg5_gen_1160,7.2,1.1661903789690602
MatterGen-base,formula_Sm6CS4N_gen_2316_relaxed.cif,-0.00048398972,-1.6934902786943669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6CS4N_gen_2316_relaxed.cif,-1.8051428,Sm6CS4N_gen_2316,5.0,1.0
MatterGen-base,formula_Ta2Se8Br_gen_2597_relaxed.cif,0.999725,-0.3220028033155076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2Se8Br_gen_2597_relaxed.cif,-0.82852316,Ta2Se8Br_gen_2597,3.090909090909091,2.466301812045552
MatterGen-base,formula_Sr2Mg2Ir_gen_1094_relaxed.cif,-0.0006947443,-6.659478912280839e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Mg2Ir_gen_1094_relaxed.cif,-0.27899548,Sr2Mg2Ir_gen_1094,4.0,1.5491933384829668
MatterGen-base,formula_Sr2AlIr_gen_757_relaxed.cif,0.00059569255,-0.0858599339967137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2AlIr_gen_757_relaxed.cif,-0.48536104,Sr2AlIr_gen_757,4.5,1.5
MatterGen-base,formula_SrLiHg6Pb_gen_7334_relaxed.cif,-0.0027711093,-0.3796043692728683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiHg6Pb_gen_7334_relaxed.cif,-0.27993065,SrLiHg6Pb_gen_7334,4.0,3.80058475033046
MatterGen-base,formula_Sr(Li2Ga)2_gen_3399_relaxed.cif,-0.0037510693,-1.716171295536856e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(Li2Ga)2_gen_3399_relaxed.cif,-0.28821558,Sr(Li2Ga)2_gen_3399,7.142857142857143,0.3499271061118826
MatterGen-base,formula_Sr2Li2Ca5Hg3_gen_11865_relaxed.cif,-0.0020748973,-1.0384789089420744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Li2Ca5Hg3_gen_11865_relaxed.cif,-0.32190695,Sr2Li2Ca5Hg3_gen_11865,5.0,2.0816659994661326
MatterGen-base,formula_Se_gen_3543_relaxed.cif,0.9995743,-0.3427058076465958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Se_gen_3543_relaxed.cif,-0.4037633,Se_gen_3543,1.625,0.6959705453537527
MatterGen-base,formula_ScMnTe4_gen_10027_relaxed.cif,0.00011019409,-0.4748158069704566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScMnTe4_gen_10027_relaxed.cif,-0.7781968,ScMnTe4_gen_10027,4.0,1.4142135623730951
MatterGen-base,formula_TaCr2_gen_1771_relaxed.cif,-0.0019378997,-3.7052039369380536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_TaCr2_gen_1771_relaxed.cif,0.118441015,TaCr2_gen_1771,8.0,0.0
MatterGen-base,formula_Sm2HoCd_gen_366_relaxed.cif,-0.00060793385,-0.1640852937295531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2HoCd_gen_366_relaxed.cif,-0.11316712,Sm2HoCd_gen_366,8.0,0.0
MatterGen-base,formula_Sr6Li5Mg9_gen_1524_relaxed.cif,-0.0007866137,-4.8213744877751314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr6Li5Mg9_gen_1524_relaxed.cif,-0.043840185,Sr6Li5Mg9_gen_1524,5.25,3.672533185690771
MatterGen-base,formula_SrCa(MgTl)2_gen_127_relaxed.cif,-0.0028605573,-6.241195400101519e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa(MgTl)2_gen_127_relaxed.cif,-0.2505306,SrCa(MgTl)2_gen_127,6.333333333333333,4.749268949591669
MatterGen-base,formula_Sr2Ag3Pd2_gen_7164_relaxed.cif,6.03199e-05,-1.0050447270784629e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Ag3Pd2_gen_7164_relaxed.cif,-0.45279798,Sr2Ag3Pd2_gen_7164,5.142857142857143,0.8329931278350429
MatterGen-base,formula_Sm2ZnAs3Rh4_gen_8169_relaxed.cif,-0.0013188645,3.704496100617791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2ZnAs3Rh4_gen_8169_relaxed.cif,-0.8812436,Sm2ZnAs3Rh4_gen_8169,6.8,4.621688003316537
MatterGen-base,formula_SrLi2Mn2OF6_gen_616_relaxed.cif,1.0003841,-2.483656202844236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi2Mn2OF6_gen_616_relaxed.cif,-3.084251,SrLi2Mn2OF6_gen_616,3.0,1.5275252316519468
MatterGen-base,formula_Sr2Pd2Pb_gen_8460_relaxed.cif,-0.00075034425,-0.5753077788426436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Pd2Pb_gen_8460_relaxed.cif,-0.6277655,Sr2Pd2Pb_gen_8460,3.6,2.2449944320643644
MatterGen-base,formula_Sr3Sc3PbSe11_gen_1902_relaxed.cif,0.99985373,-0.2723750661394856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Sc3PbSe11_gen_1902_relaxed.cif,-1.6994164,Sr3Sc3PbSe11_gen_1902,3.5,1.9790570145063195
MatterGen-base,formula_Sr2AsP3Pt4_gen_11817_relaxed.cif,-0.0009766221,-1.5197893294087608,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2AsP3Pt4_gen_11817_relaxed.cif,-0.9294696,Sr2AsP3Pt4_gen_11817,6.8,4.621688003316537
MatterGen-base,formula_TaGaMo_gen_2867_relaxed.cif,0.0019171573,-0.0372726103644201,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_TaGaMo_gen_2867_relaxed.cif,-0.29605615,TaGaMo_gen_2867,10.0,0.0
MatterGen-base,formula_SrLi2V3F12_gen_7150_relaxed.cif,1.0011088,-3.79284220074552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi2V3F12_gen_7150_relaxed.cif,-3.3305001,SrLi2V3F12_gen_7150,2.6666666666666665,1.49071198499986
MatterGen-base,formula_Sm3(AlGe2)2_gen_10774_relaxed.cif,-6.200373e-05,5.44837520304016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3(AlGe2)2_gen_10774_relaxed.cif,-0.69056404,Sm3(AlGe2)2_gen_10774,4.666666666666667,2.581988897471611
MatterGen-base,formula_Sr2In2Sn_gen_8927_relaxed.cif,0.0003242381,-6.1984859722598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2In2Sn_gen_8927_relaxed.cif,-0.49951106,Sr2In2Sn_gen_8927,5.4,2.65329983228432
MatterGen-base,formula_SmAgHSe_gen_10624_relaxed.cif,-0.00038804114,-0.802266034575414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmAgHSe_gen_10624_relaxed.cif,-1.024434,SmAgHSe_gen_10624,6.0,2.449489742783178
MatterGen-base,formula_Si3Sn2_gen_4245_relaxed.cif,0.00062671304,-7.406351997207609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si3Sn2_gen_4245_relaxed.cif,0.06323001,Si3Sn2_gen_4245,2.4,0.8
MatterGen-base,formula_Sn3P_gen_5836_relaxed.cif,0.0014725402,-0.2820516415183372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn3P_gen_5836_relaxed.cif,-0.0011458397,Sn3P_gen_5836,3.0,1.8708286933869707
MatterGen-base,formula_SmLu2In_gen_5983_relaxed.cif,-4.1365623e-05,-0.0569919046853643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmLu2In_gen_5983_relaxed.cif,-0.23372352,SmLu2In_gen_5983,9.0,1.7320508075688772
MatterGen-base,formula_SrCeN2_gen_9741_relaxed.cif,1.0009354,-0.0256048793105684,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCeN2_gen_9741_relaxed.cif,-1.3353966,SrCeN2_gen_9741,3.875,1.3635890143294642
MatterGen-base,formula_SrSmTlIn_gen_10056_relaxed.cif,-0.0008936152,-3.4610607742367874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSmTlIn_gen_10056_relaxed.cif,-0.37788355,SrSmTlIn_gen_10056,8.0,0.0
MatterGen-base,formula_ScAgPd_gen_8238_relaxed.cif,-0.0005418323,-6.52036216371053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScAgPd_gen_8238_relaxed.cif,-0.61464,ScAgPd_gen_8238,9.333333333333334,0.4714045207910317
MatterGen-base,formula_Sm6IrRu2_gen_5864_relaxed.cif,-7.670745e-05,-0.0184155856981788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6IrRu2_gen_5864_relaxed.cif,-0.35989398,Sm6IrRu2_gen_5864,3.4444444444444446,1.5713484026367721
MatterGen-base,formula_Sm2Pb5_gen_11984_relaxed.cif,-0.0007271804,-0.0167802984423147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Pb5_gen_11984_relaxed.cif,-0.36066484,Sm2Pb5_gen_11984,9.285714285714286,1.160576914947994
MatterGen-base,formula_Sr3CaPt_gen_1198_relaxed.cif,-0.00068550557,-0.7569323093357971,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3CaPt_gen_1198_relaxed.cif,-0.48189902,Sr3CaPt_gen_1198,1.6,1.2
MatterGen-base,formula_Sr2ErSb3Ir4_gen_3205_relaxed.cif,2.9724091e-05,-0.0199328058983127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2ErSb3Ir4_gen_3205_relaxed.cif,-0.7371322,Sr2ErSb3Ir4_gen_3205,6.8,4.621688003316537
MatterGen-base,formula_Sr2InAs3_gen_749_relaxed.cif,0.0003624335,-0.1708184121265445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2InAs3_gen_749_relaxed.cif,-0.78158534,Sr2InAs3_gen_749,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Sm(GaNi)2_gen_5329_relaxed.cif,-0.0014878251,7.014437340779358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm(GaNi)2_gen_5329_relaxed.cif,-0.57842445,Sm(GaNi)2_gen_5329,6.8,4.621688003316537
MatterGen-base,formula_SrGaAgSbP_gen_6754_relaxed.cif,0.1923899,-0.0315873930269208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGaAgSbP_gen_6754_relaxed.cif,-0.5645523,SrGaAgSbP_gen_6754,2.8,1.9390719429665317
MatterGen-base,formula_SrPr(MgIn)2_gen_5112_relaxed.cif,-0.0011501238,-7.634027167067036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPr(MgIn)2_gen_5112_relaxed.cif,-0.3624766,SrPr(MgIn)2_gen_5112,6.333333333333333,4.749268949591669
MatterGen-base,formula_Sn4Pt2Rh_gen_11856_relaxed.cif,0.00051025674,-0.2329425785458194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn4Pt2Rh_gen_11856_relaxed.cif,-0.46622682,Sn4Pt2Rh_gen_11856,4.714285714285714,1.0301575072754257
MatterGen-base,formula_SrGa2GePt7_gen_8096_relaxed.cif,-0.0008222461,-0.0387569513416386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGa2GePt7_gen_8096_relaxed.cif,-0.6309595,SrGa2GePt7_gen_8096,6.818181818181818,3.1857119032609513
MatterGen-base,formula_SrCaCuRh_gen_4401_relaxed.cif,-0.0011659563,-0.093492342573472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCaCuRh_gen_4401_relaxed.cif,-0.25754333,SrCaCuRh_gen_4401,4.25,2.277608394786075
MatterGen-base,formula_Ta3Mo5_gen_5050_relaxed.cif,-0.00060453266,-7.24153421422876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta3Mo5_gen_5050_relaxed.cif,-0.17794146,Ta3Mo5_gen_5050,8.0,0.0
MatterGen-base,formula_Sr2InSn4Au3_gen_7325_relaxed.cif,0.00084513426,-0.8357580775177146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2InSn4Au3_gen_7325_relaxed.cif,-0.478779,Sr2InSn4Au3_gen_7325,6.8,4.621688003316537
MatterGen-base,formula_SrZn5_gen_11623_relaxed.cif,-0.002560962,-6.411434272834547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrZn5_gen_11623_relaxed.cif,-0.23029262,SrZn5_gen_11623,9.0,4.123105625617661
MatterGen-base,formula_Sr2La6IrOs_gen_2860_relaxed.cif,6.47977e-05,-9.31926346172748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2La6IrOs_gen_2860_relaxed.cif,-0.26312113,Sr2La6IrOs_gen_2860,4.8,3.919183588453085
MatterGen-base,formula_Sr3La5Ga3_gen_2411_relaxed.cif,-0.0006847605,-0.0183502297021715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3La5Ga3_gen_2411_relaxed.cif,-0.27432507,Sr3La5Ga3_gen_2411,4.363636363636363,1.7721444263289026
MatterGen-base,formula_SrReO4_gen_2207_relaxed.cif,-0.001271978,-0.1774022780549803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrReO4_gen_2207_relaxed.cif,-2.621929,SrReO4_gen_2207,2.4166666666666665,1.8911342863183696
MatterGen-base,formula_Sm6SiSb3Te2_gen_2866_relaxed.cif,0.0002246499,-6.069854567230704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6SiSb3Te2_gen_2866_relaxed.cif,-1.3021816,Sm6SiSb3Te2_gen_2866,6.0,0.0
MatterGen-base,formula_Sc2Tl_gen_1489_relaxed.cif,-0.00077856705,-9.623352200595725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2Tl_gen_1489_relaxed.cif,-0.27076548,Sc2Tl_gen_1489,8.0,4.242640687119285
MatterGen-base,formula_Sr5LiN2_gen_1747_relaxed.cif,-0.0010521896,-0.3467748840368707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr5LiN2_gen_1747_relaxed.cif,-0.5097357,Sr5LiN2_gen_1747,1.75,0.4330127018922193
MatterGen-base,formula_SrCaTl_gen_1025_relaxed.cif,-0.0028170496,-8.728910917068593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCaTl_gen_1025_relaxed.cif,-0.32420826,SrCaTl_gen_1025,6.0,1.4142135623730951
MatterGen-base,formula_Sn(BiSe2)2_gen_10319_relaxed.cif,0.0059194677,-5.0733200438647367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn(BiSe2)2_gen_10319_relaxed.cif,-0.45319575,Sn(BiSe2)2_gen_10319,5.142857142857143,0.8329931278350429
MatterGen-base,formula_SrAg2PbBr6_gen_7990_relaxed.cif,1.0026174,-0.5620152238729896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrAg2PbBr6_gen_7990_relaxed.cif,-1.2156638,SrAg2PbBr6_gen_7990,4.8,0.9797958971132713
MatterGen-base,formula_Sr2Al3Ir2_gen_11274_relaxed.cif,-0.00015490502,-1.0928277792943885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Al3Ir2_gen_11274_relaxed.cif,-0.64836335,Sr2Al3Ir2_gen_11274,4.857142857142857,0.3499271061118826
MatterGen-base,formula_Sr2Bi2ClO5_gen_7583_relaxed.cif,0.99698865,-0.4183658567193748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Bi2ClO5_gen_7583_relaxed.cif,-2.1701603,Sr2Bi2ClO5_gen_7583,3.0,1.2649110640673518
MatterGen-base,formula_SmCu3_gen_3796_relaxed.cif,0.00038561597,-1.0324111916487881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmCu3_gen_3796_relaxed.cif,-0.18432063,SmCu3_gen_3796,5.75,1.479019945774904
MatterGen-base,formula_SmErSb_gen_7359_relaxed.cif,-0.0014078692,6.395210506172268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmErSb_gen_7359_relaxed.cif,-0.8781804,SmErSb_gen_7359,7.333333333333333,1.699673171197595
MatterGen-base,formula_SrPrNd2_gen_7085_relaxed.cif,-0.00033758953,-5.3915158866093975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPrNd2_gen_7085_relaxed.cif,0.044567764,SrPrNd2_gen_7085,12.0,0.0
MatterGen-base,formula_SrSmTl2_gen_1161_relaxed.cif,-0.0009209141,-5.697317607278557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSmTl2_gen_1161_relaxed.cif,-0.33616823,SrSmTl2_gen_1161,8.0,0.0
MatterGen-base,formula_Sm2Co4CuSi4H_gen_1506_relaxed.cif,-2.4586916e-06,-0.0179264383118208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Co4CuSi4H_gen_1506_relaxed.cif,-0.6183889,Sm2Co4CuSi4H_gen_1506,3.6666666666666665,2.5927248643506746
MatterGen-base,formula_Sr3(Li2Cd)2_gen_7231_relaxed.cif,-0.0031555854,-0.4833193270035378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3(Li2Cd)2_gen_7231_relaxed.cif,-0.1490848,Sr3(Li2Cd)2_gen_7231,5.777777777777778,3.937787810370967
MatterGen-base,formula_Sr2Yb4Sn2Pd_gen_8332_relaxed.cif,0.00079360977,-0.0091431017999791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Yb4Sn2Pd_gen_8332_relaxed.cif,-0.63936156,Sr2Yb4Sn2Pd_gen_8332,3.4444444444444446,1.9499920860871383
MatterGen-base,formula_Sm7Sc_gen_9384_relaxed.cif,-0.0011723787,-0.4254737943326473,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm7Sc_gen_9384_relaxed.cif,0.018033981,Sm7Sc_gen_9384,12.0,0.0
MatterGen-base,formula_Sm3Zr4N8_gen_2283_relaxed.cif,0.99837816,-6.841015825152202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Zr4N8_gen_2283_relaxed.cif,-1.7325217,Sm3Zr4N8_gen_2283,5.466666666666667,0.7180219742846006
MatterGen-base,formula_SrAsHPt2_gen_2694_relaxed.cif,-8.998811e-05,-1.1657168508004505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrAsHPt2_gen_2694_relaxed.cif,-0.7587534,SrAsHPt2_gen_2694,2.8,1.9390719429665317
MatterGen-base,formula_Sm5Cr2Mo2N9_gen_1987_relaxed.cif,0.0005021654,-0.0292209829791425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5Cr2Mo2N9_gen_1987_relaxed.cif,-1.2226584,Sm5Cr2Mo2N9_gen_1987,2.5555555555555554,1.4614384931073228
MatterGen-base,formula_Sr2CdHg_gen_284_relaxed.cif,-0.0023212135,-5.431221098862465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CdHg_gen_284_relaxed.cif,-0.40046364,Sr2CdHg_gen_284,8.0,0.0
MatterGen-base,formula_SrGa2Pt_gen_3344_relaxed.cif,0.0004140772,7.318454648157269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGa2Pt_gen_3344_relaxed.cif,-0.7723062,SrGa2Pt_gen_3344,5.25,1.299038105676658
MatterGen-base,formula_Sr4Ag3Sb_gen_8673_relaxed.cif,-0.001005359,-8.033732071433292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Ag3Sb_gen_8673_relaxed.cif,-0.54502934,Sr4Ag3Sb_gen_8673,4.5,2.5
MatterGen-base,formula_SmYZn6_gen_3945_relaxed.cif,-0.0014815032,-0.0200134366068946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmYZn6_gen_3945_relaxed.cif,-0.3626338,SmYZn6_gen_3945,7.5,2.598076211353316
MatterGen-base,formula_Sc7In_gen_11845_relaxed.cif,-0.001356408,-1.8282260317148544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc7In_gen_11845_relaxed.cif,-0.085715294,Sc7In_gen_11845,12.0,0.0
MatterGen-base,formula_SrLi4PdPb2_gen_4811_relaxed.cif,-0.000692077,-0.8591848566478831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi4PdPb2_gen_4811_relaxed.cif,-0.41919217,SrLi4PdPb2_gen_4811,5.75,4.085033659592048
MatterGen-base,formula_SrTmCuO4_gen_9083_relaxed.cif,-0.0012563169,-2.090089941618656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTmCuO4_gen_9083_relaxed.cif,-2.626565,SrTmCuO4_gen_9083,2.4285714285714284,1.3997084244475302
MatterGen-base,formula_Sm(DyZn)2_gen_11666_relaxed.cif,-0.0016803183,-1.079199577111302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm(DyZn)2_gen_11666_relaxed.cif,-0.26163274,Sm(DyZn)2_gen_11666,6.8,0.9797958971132713
MatterGen-base,formula_Sr2Zn3SbPd4_gen_2310_relaxed.cif,-0.00078089535,-0.686445150570949,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Zn3SbPd4_gen_2310_relaxed.cif,-0.67900157,Sr2Zn3SbPd4_gen_2310,7.0,5.019960159204453
MatterGen-base,formula_Sc3Pt_gen_5979_relaxed.cif,5.1483512e-05,-1.0852836598459144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3Pt_gen_5979_relaxed.cif,-0.70470023,Sc3Pt_gen_5979,3.5,2.0615528128088303
MatterGen-base,formula_Sm3(Al2Rh)2_gen_6014_relaxed.cif,5.787611e-05,-0.0444222027643149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3(Al2Rh)2_gen_6014_relaxed.cif,-0.7420175,Sm3(Al2Rh)2_gen_6014,6.111111111111111,1.7284832429004493
MatterGen-base,formula_ScTiIr2_gen_8936_relaxed.cif,6.4894557e-06,-1.4269972687975734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTiIr2_gen_8936_relaxed.cif,-0.9486289,ScTiIr2_gen_8936,8.0,0.0
MatterGen-base,formula_Sr2Li3Te4O11_gen_3438_relaxed.cif,0.9984484,-0.1599947627773283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Li3Te4O11_gen_3438_relaxed.cif,-2.1334262,Sr2Li3Te4O11_gen_3438,2.65,1.1947803145348521
MatterGen-base,formula_SeBr_gen_10106_relaxed.cif,0.9980526,-0.3886869355439987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SeBr_gen_10106_relaxed.cif,-0.55328465,SeBr_gen_10106,1.5,0.5
MatterGen-base,formula_Sm3IrPt2_gen_6443_relaxed.cif,-0.0013772175,-3.7247011970313493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3IrPt2_gen_6443_relaxed.cif,-0.97962236,Sm3IrPt2_gen_6443,8.0,0.0
MatterGen-base,formula_SmDy6Ho_gen_1693_relaxed.cif,-0.00054147094,-0.6341906543222458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy6Ho_gen_1693_relaxed.cif,0.022272795,SmDy6Ho_gen_1693,12.0,0.0
MatterGen-base,formula_SrGa2Pd_gen_15_relaxed.cif,-0.0009482205,-1.0344307106269113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGa2Pd_gen_15_relaxed.cif,-0.6574154,SrGa2Pd_gen_15,5.25,1.299038105676658
MatterGen-base,formula_Sm2Dy6Ho3Zr_gen_2820_relaxed.cif,-0.00093021616,-0.1316072913100341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Dy6Ho3Zr_gen_2820_relaxed.cif,0.026495889,Sm2Dy6Ho3Zr_gen_2820,12.0,0.0
MatterGen-base,formula_SrPrMg2_gen_10800_relaxed.cif,-0.0004233867,1.8802264654637444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPrMg2_gen_10800_relaxed.cif,-0.111347675,SrPrMg2_gen_10800,8.5,0.5
MatterGen-base,formula_Sr2ScNiGe2_gen_5730_relaxed.cif,-0.00014322251,-0.0547648941483831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2ScNiGe2_gen_5730_relaxed.cif,-0.61627626,Sr2ScNiGe2_gen_5730,5.666666666666667,2.357022603955158
MatterGen-base,formula_Sr2(CdAg)5_gen_1164_relaxed.cif,-0.0014363751,-0.7416110236773567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2(CdAg)5_gen_1164_relaxed.cif,-0.22773099,Sr2(CdAg)5_gen_1164,6.416666666666667,2.3614378858841256
MatterGen-base,formula_SmDyEr_gen_5700_relaxed.cif,-0.00060784444,-0.8054444111429352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDyEr_gen_5700_relaxed.cif,0.019478604,SmDyEr_gen_5700,12.0,0.0
MatterGen-base,formula_SmTm2_gen_7549_relaxed.cif,-0.0006204136,-5.771173286293775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmTm2_gen_7549_relaxed.cif,0.014357075,SmTm2_gen_7549,12.0,0.0
MatterGen-base,formula_SnHgPd6_gen_5010_relaxed.cif,0.00011512637,-8.551711119840451e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnHgPd6_gen_5010_relaxed.cif,-0.3290996,SnHgPd6_gen_5010,12.0,0.0
MatterGen-base,formula_Sc3RhAu2_gen_1089_relaxed.cif,-1.9408762e-05,7.941396652982466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3RhAu2_gen_1089_relaxed.cif,-0.8810382,Sc3RhAu2_gen_1089,8.0,0.0
MatterGen-base,formula_Sm2Dy9_gen_10143_relaxed.cif,-0.00061156973,-0.3302876141076206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Dy9_gen_10143_relaxed.cif,0.022618145,Sm2Dy9_gen_10143,12.0,0.0
MatterGen-base,formula_Sr3Si5Pd12_gen_2438_relaxed.cif,0.0008789301,-1.300024241199597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Si5Pd12_gen_2438_relaxed.cif,-0.71708715,Sr3Si5Pd12_gen_2438,4.25,2.4672859582950655
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MatterGen-base,formula_SmTm3Sc4_gen_11092_relaxed.cif,-0.0007948056,-0.5088875141656246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmTm3Sc4_gen_11092_relaxed.cif,0.0094174445,SmTm3Sc4_gen_11092,11.5,0.7071067811865476
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MatterGen-base,formula_SmHoPdS3_gen_2121_relaxed.cif,0.00015569478,-0.7637241364013557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmHoPdS3_gen_2121_relaxed.cif,-1.9923152,SmHoPdS3_gen_2121,3.3333333333333335,2.1343747458109497
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MatterGen-base,formula_SrY(AsSe4)2_gen_3146_relaxed.cif,0.9981719,-0.1382236467432288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrY(AsSe4)2_gen_3146_relaxed.cif,-1.0032672,SrY(AsSe4)2_gen_3146,2.6666666666666665,2.494438257849294
MatterGen-base,formula_Se2NO9_gen_5559_relaxed.cif,1.0000036,-3.246135714181704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Se2NO9_gen_5559_relaxed.cif,-0.8428532,Se2NO9_gen_5559,1.5,0.7637626158259734
MatterGen-base,formula_Sm5MgNbSnO12_gen_5458_relaxed.cif,0.99811065,-0.6232282258645747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5MgNbSnO12_gen_5458_relaxed.cif,-3.4240527,Sm5MgNbSnO12_gen_5458,2.8,1.3638181696985856
MatterGen-base,formula_SrEu2Ga_gen_3200_relaxed.cif,-0.0012623817,-6.19169195453867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrEu2Ga_gen_3200_relaxed.cif,-0.30592433,SrEu2Ga_gen_3200,7.5,2.8722813232690143
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MatterGen-base,formula_Sm3MgO_gen_9528_relaxed.cif,-0.0013745427,-7.188333631201051e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3MgO_gen_9528_relaxed.cif,-1.2362118,Sm3MgO_gen_9528,4.8,3.919183588453085
MatterGen-base,formula_Sc5Ni2_gen_210_relaxed.cif,-0.0006737113,-1.7169327670814905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc5Ni2_gen_210_relaxed.cif,-0.3132202,Sc5Ni2_gen_210,3.4285714285714284,1.761261143705422
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MatterGen-base,formula_SrMgH4_gen_11826_relaxed.cif,0.9983206,-5.771788551679161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrMgH4_gen_11826_relaxed.cif,-0.51236,SrMgH4_gen_11826,3.3333333333333335,2.6874192494328497
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MatterGen-base,formula_SnHgAu4_gen_289_relaxed.cif,0.001058232,-6.071653374589879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnHgAu4_gen_289_relaxed.cif,-0.012915224,SnHgAu4_gen_289,8.0,1.1547005383792515
MatterGen-base,formula_SiBiAu5_gen_8726_relaxed.cif,0.00044649094,-0.4650248361477102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiBiAu5_gen_8726_relaxed.cif,-0.0153739005,SiBiAu5_gen_8726,5.714285714285714,4.462999814803802
MatterGen-base,formula_Sc4CdAgRh2_gen_6287_relaxed.cif,-0.00052478537,-8.784425929802289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc4CdAgRh2_gen_6287_relaxed.cif,-0.6112995,Sc4CdAgRh2_gen_6287,8.0,0.0
MatterGen-base,formula_SrSnF4_gen_11680_relaxed.cif,0.9986924,-2.8653568618538787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSnF4_gen_11680_relaxed.cif,-3.3938777,SrSnF4_gen_11680,5.333333333333333,1.8856180831641267
MatterGen-base,formula_SmAuF6_gen_7907_relaxed.cif,0.9999387,-0.6928032206880341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmAuF6_gen_7907_relaxed.cif,-2.923175,SmAuF6_gen_7907,2.75,2.277608394786075
MatterGen-base,formula_Sm2I7_gen_1666_relaxed.cif,0.9995456,-0.0448774634177724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2I7_gen_1666_relaxed.cif,-1.3311427,Sm2I7_gen_1666,3.5555555555555554,1.9499920860871383
MatterGen-base,formula_Sr2HfScP4_gen_9825_relaxed.cif,1.0004287,-7.223970304108173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2HfScP4_gen_9825_relaxed.cif,-1.2397513,Sr2HfScP4_gen_9825,4.5,1.5
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MatterGen-base,formula_ScCd5_gen_10030_relaxed.cif,-0.002457887,-1.1096975732351662e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCd5_gen_10030_relaxed.cif,-0.17392083,ScCd5_gen_10030,12.0,0.0
MatterGen-base,formula_SmTl2BiTe4_gen_3676_relaxed.cif,0.9970392,-0.2839041479050144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmTl2BiTe4_gen_3676_relaxed.cif,-0.78196335,SmTl2BiTe4_gen_3676,5.0,1.224744871391589
MatterGen-base,formula_Sr3Te5_gen_8965_relaxed.cif,0.0029383413,-1.65479231823254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Te5_gen_8965_relaxed.cif,-1.4535317,Sr3Te5_gen_8965,6.0,0.0
MatterGen-base,formula_ScZnPS_gen_2199_relaxed.cif,1.0009164,-0.0814821154555406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScZnPS_gen_2199_relaxed.cif,-1.3600996,ScZnPS_gen_2199,4.625,1.1110243021644486
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MatterGen-base,formula_SmGeI_gen_8331_relaxed.cif,-0.0006967895,-7.986929606798809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmGeI_gen_8331_relaxed.cif,-1.1899539,SmGeI_gen_8331,5.0,2.8284271247461903
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MatterGen-base,formula_Sm2ErHg3_gen_9770_relaxed.cif,-0.0018480495,-5.277394439756474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2ErHg3_gen_9770_relaxed.cif,-0.44628283,Sm2ErHg3_gen_9770,8.0,0.0
MatterGen-base,formula_SrNbO4_gen_784_relaxed.cif,0.99935627,-1.4810110298907289,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrNbO4_gen_784_relaxed.cif,-3.0018494,SrNbO4_gen_784,2.5,2.179449471770337
MatterGen-base,formula_SrNdAg_gen_8330_relaxed.cif,-0.00033320487,-0.0484419416406439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrNdAg_gen_8330_relaxed.cif,-0.18016632,SrNdAg_gen_8330,5.666666666666667,1.699673171197595
MatterGen-base,formula_ScSnHgGeBiPb3S10_gen_3934_relaxed.cif,0.9993479,-1.0700847381884273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScSnHgGeBiPb3S10_gen_3934_relaxed.cif,-0.96092737,ScSnHgGeBiPb3S10_gen_3934,2.9444444444444446,1.4326441064697364
MatterGen-base,formula_ScSiOs_gen_11991_relaxed.cif,0.00021941215,-3.845010136874533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScSiOs_gen_11991_relaxed.cif,-0.7693862,ScSiOs_gen_11991,6.666666666666667,5.185449728701348
MatterGen-base,formula_Sc2S_gen_8484_relaxed.cif,-0.0015594326,-1.2115217820439692e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2S_gen_8484_relaxed.cif,-1.4687337,Sc2S_gen_8484,4.0,1.4142135623730951
MatterGen-base,formula_Sm2InAg2_gen_6012_relaxed.cif,2.0500273e-05,-0.6611138550268526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2InAg2_gen_6012_relaxed.cif,-0.37090397,Sm2InAg2_gen_6012,4.4,1.3564659966250536
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MatterGen-base,formula_SrHgCl4_gen_1495_relaxed.cif,1.0005039,-0.1610214797276366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrHgCl4_gen_1495_relaxed.cif,-1.9454327,SrHgCl4_gen_1495,2.8333333333333335,2.034425935955617
MatterGen-base,formula_SrLiAgPd_gen_5156_relaxed.cif,-0.0023252666,-9.955843072340684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiAgPd_gen_5156_relaxed.cif,-0.4560683,SrLiAgPd_gen_5156,6.5,0.8660254037844386
MatterGen-base,formula_SmHo2Mg_gen_6676_relaxed.cif,-0.00065751374,-7.67661521886913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmHo2Mg_gen_6676_relaxed.cif,-0.0052240193,SmHo2Mg_gen_6676,12.0,0.0
MatterGen-base,formula_ScPd3_gen_2289_relaxed.cif,0.00021386892,-8.553692074592108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScPd3_gen_2289_relaxed.cif,-0.86073864,ScPd3_gen_2289,12.0,0.0
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MatterGen-base,formula_Sm2FeCu3Sb4_gen_9783_relaxed.cif,0.00012309104,-0.5301194595560789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2FeCu3Sb4_gen_9783_relaxed.cif,-0.41713715,Sm2FeCu3Sb4_gen_9783,6.8,4.621688003316537
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MatterGen-base,formula_Ta3V_gen_378_relaxed.cif,0.0008894503,-2.9273675861761272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta3V_gen_378_relaxed.cif,-0.02391316,Ta3V_gen_378,8.0,0.0
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MatterGen-base,formula_Ta5Mo3_gen_5643_relaxed.cif,0.0002947636,-6.531823397159393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta5Mo3_gen_5643_relaxed.cif,-0.1386218,Ta5Mo3_gen_5643,8.0,0.0
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MatterGen-base,formula_Sc5Pb_gen_548_relaxed.cif,-0.0008400567,-9.176977489061158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc5Pb_gen_548_relaxed.cif,-0.14167312,Sc5Pb_gen_548,6.666666666666667,1.8856180831641267
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MatterGen-base,formula_Sr2Ce3Y3S8_gen_7851_relaxed.cif,-0.0010992736,-1.842756976123983e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Ce3Y3S8_gen_7851_relaxed.cif,-2.2957852,Sr2Ce3Y3S8_gen_7851,6.0,0.0
MatterGen-base,formula_SmTl2Ag2BiS6_gen_11542_relaxed.cif,0.9994507,-0.0715835111189072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmTl2Ag2BiS6_gen_11542_relaxed.cif,-0.89297426,SmTl2Ag2BiS6_gen_11542,3.5,1.5545631755148024
MatterGen-base,formula_Sr2In4Sn2Au_gen_8184_relaxed.cif,0.001240626,-0.0351543101208838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2In4Sn2Au_gen_8184_relaxed.cif,-0.4490467,Sr2In4Sn2Au_gen_8184,6.666666666666667,2.4037008503093262
MatterGen-base,formula_Sr2HgBPd6_gen_574_relaxed.cif,-0.0005511418,-0.4390311566000808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2HgBPd6_gen_574_relaxed.cif,-0.5596527,Sr2HgBPd6_gen_574,3.0,2.449489742783178
MatterGen-base,formula_SiAg3Te4_gen_11335_relaxed.cif,0.0069211572,-0.0146505122570862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiAg3Te4_gen_11335_relaxed.cif,-0.2791235,SiAg3Te4_gen_11335,4.0,0.0
MatterGen-base,formula_Sm6InSn_gen_2608_relaxed.cif,0.00060192496,-6.633378085670662e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6InSn_gen_2608_relaxed.cif,-0.35343736,Sm6InSn_gen_2608,12.0,0.0
MatterGen-base,formula_Ta2S4I5_gen_1848_relaxed.cif,0.99878824,-0.0403942498693179,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2S4I5_gen_1848_relaxed.cif,-0.773312,Ta2S4I5_gen_1848,1.6363636363636365,0.9791208740244551
MatterGen-base,formula_SmMgAlZn7_gen_11151_relaxed.cif,-0.0013063848,-0.0234422148437916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmMgAlZn7_gen_11151_relaxed.cif,-0.22379509,SmMgAlZn7_gen_11151,5.4,1.9078784028338915
MatterGen-base,formula_Sr4Si4Ir3_gen_337_relaxed.cif,0.0013134107,-1.3258755055452844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Si4Ir3_gen_337_relaxed.cif,-0.72034705,Sr4Si4Ir3_gen_337,3.272727272727273,1.1354541815269816
MatterGen-base,formula_ScBr4_gen_4673_relaxed.cif,0.99709773,-2.6649438548574707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScBr4_gen_4673_relaxed.cif,-1.8006434,ScBr4_gen_4673,3.2,1.4696938456699067
MatterGen-base,formula_ScTl2Cd_gen_7332_relaxed.cif,-9.645894e-05,-5.475554683239197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTl2Cd_gen_7332_relaxed.cif,-0.15475571,ScTl2Cd_gen_7332,12.0,0.0
MatterGen-base,formula_Sm2RuAu_gen_4451_relaxed.cif,-0.00024108589,-1.3426268939304556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2RuAu_gen_4451_relaxed.cif,-0.5147028,Sm2RuAu_gen_4451,9.0,1.7320508075688772
MatterGen-base,formula_SmDy2(ErP2)3_gen_8417_relaxed.cif,-0.001623977,-1.143194407630215e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy2(ErP2)3_gen_8417_relaxed.cif,-1.6001348,SmDy2(ErP2)3_gen_8417,6.0,0.0
MatterGen-base,formula_ScTl3Ag2Br9_gen_11751_relaxed.cif,0.99880636,-0.557598053677917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTl3Ag2Br9_gen_11751_relaxed.cif,-1.2540207,ScTl3Ag2Br9_gen_11751,3.066666666666667,1.9821424996424675
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MatterGen-base,formula_SrPbAu2_gen_10001_relaxed.cif,3.6288053e-05,-4.13927824172212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPbAu2_gen_10001_relaxed.cif,-0.5281211,SrPbAu2_gen_10001,8.0,0.0
MatterGen-base,formula_Ta2Os_gen_7968_relaxed.cif,0.00045392662,-5.985623280039356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2Os_gen_7968_relaxed.cif,-0.32866418,Ta2Os_gen_7968,8.0,0.0
MatterGen-base,formula_SnPd5_gen_1711_relaxed.cif,0.00032953918,-9.873853971172944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnPd5_gen_1711_relaxed.cif,-0.37231666,SnPd5_gen_1711,12.0,0.0
MatterGen-base,formula_Sn3As10H3_gen_6063_relaxed.cif,0.9982929,-0.0351847421901628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn3As10H3_gen_6063_relaxed.cif,-0.022817388,Sn3As10H3_gen_6063,2.0,0.9354143466934853
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MatterGen-base,formula_SmBi2IO4_gen_5314_relaxed.cif,0.9997059,-0.7596424888727504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmBi2IO4_gen_5314_relaxed.cif,-2.2217503,SmBi2IO4_gen_5314,6.5,5.267826876426369
MatterGen-base,formula_Sr3CuH_gen_6064_relaxed.cif,0.001770243,-9.220765952619164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3CuH_gen_6064_relaxed.cif,-0.21266899,Sr3CuH_gen_6064,4.8,3.919183588453085
MatterGen-base,formula_Sr2AlZn_gen_2473_relaxed.cif,-0.0019012019,-0.8341958640324588,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2AlZn_gen_2473_relaxed.cif,-0.13474417,Sr2AlZn_gen_2473,7.0,5.0
MatterGen-base,formula_Ta2IrOs_gen_9848_relaxed.cif,0.00011344254,-7.98914172310496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2IrOs_gen_9848_relaxed.cif,-0.4696447,Ta2IrOs_gen_9848,12.0,0.0
MatterGen-base,formula_Sr(AgAu2)4_gen_3054_relaxed.cif,0.00027824193,-6.68834833600619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(AgAu2)4_gen_3054_relaxed.cif,-0.15458067,Sr(AgAu2)4_gen_3054,9.846153846153847,3.0343204497409264
MatterGen-base,formula_SmLuCoCu_gen_5347_relaxed.cif,-0.0006098151,-0.1026283715483171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmLuCoCu_gen_5347_relaxed.cif,-0.22609228,SmLuCoCu_gen_5347,5.0,2.1213203435596424
MatterGen-base,formula_ScTiAl11Co4Pd3_gen_5960_relaxed.cif,-0.00042544305,-0.017878916388793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTiAl11Co4Pd3_gen_5960_relaxed.cif,-0.5855924,ScTiAl11Co4Pd3_gen_5960,9.3,1.76351920885484
MatterGen-base,formula_Sr2Zn7Rh_gen_6950_relaxed.cif,-0.0013593882,-0.3061653337564043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Zn7Rh_gen_6950_relaxed.cif,-0.33360302,Sr2Zn7Rh_gen_6950,4.7,1.4866068747318506
MatterGen-base,formula_Si2GePd5_gen_5656_relaxed.cif,0.0009179488,-0.9406469011588704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si2GePd5_gen_5656_relaxed.cif,-0.5441179,Si2GePd5_gen_5656,5.25,1.713913650100261
MatterGen-base,formula_Sm2Ga3Cu4Hg_gen_9332_relaxed.cif,-0.0005754642,-5.8565596520707456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Ga3Cu4Hg_gen_9332_relaxed.cif,-0.36779535,Sm2Ga3Cu4Hg_gen_9332,6.0,5.176871642217914
MatterGen-base,formula_SmY2Er_gen_1500_relaxed.cif,-0.00075856224,-1.0969802359036764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmY2Er_gen_1500_relaxed.cif,0.014174059,SmY2Er_gen_1500,12.0,0.0
MatterGen-base,formula_Ta3Os_gen_7216_relaxed.cif,0.00091206655,-7.229251935909677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta3Os_gen_7216_relaxed.cif,-0.28298962,Ta3Os_gen_7216,8.0,0.0
MatterGen-base,formula_Sr2ZnAgHg6_gen_5896_relaxed.cif,-0.000687249,-0.934311497800751,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2ZnAgHg6_gen_5896_relaxed.cif,-0.30253994,Sr2ZnAgHg6_gen_5896,5.2,4.1182520563948
MatterGen-base,formula_SrEuAgAu_gen_11528_relaxed.cif,-0.00035589188,-4.397227749907889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrEuAgAu_gen_11528_relaxed.cif,-0.5169969,SrEuAgAu_gen_11528,8.0,0.0
MatterGen-base,formula_ScI3_gen_11181_relaxed.cif,-0.0015156716,-7.192208221930029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScI3_gen_11181_relaxed.cif,-1.4532919,ScI3_gen_11181,3.0,1.7320508075688772
MatterGen-base,formula_Sm5In_gen_6640_relaxed.cif,-0.00040737167,-0.7621664580966513,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5In_gen_6640_relaxed.cif,-0.14495799,Sm5In_gen_6640,12.0,0.0
MatterGen-base,formula_Sr2Mg2NiGe4_gen_7023_relaxed.cif,-0.0015406534,-9.442860016671645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Mg2NiGe4_gen_7023_relaxed.cif,-0.48803523,Sr2Mg2NiGe4_gen_7023,4.222222222222222,3.4889596595794625
MatterGen-base,formula_SrCaLaBi3_gen_3528_relaxed.cif,-0.001424659,-1.2800766500087404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCaLaBi3_gen_3528_relaxed.cif,-0.9337652,SrCaLaBi3_gen_3528,6.5,0.5
MatterGen-base,formula_Sc2ZnPb3_gen_8938_relaxed.cif,-0.0017377958,-7.991611824847545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2ZnPb3_gen_8938_relaxed.cif,-0.3080659,Sc2ZnPb3_gen_8938,9.333333333333334,1.4907119849998596
MatterGen-base,formula_Sr2Eu_gen_3267_relaxed.cif,-0.0023309104,-7.518285182575415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Eu_gen_3267_relaxed.cif,-0.06839725,Sr2Eu_gen_3267,8.0,0.0
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MatterGen-base,formula_SrCa4Cd5_gen_7778_relaxed.cif,-0.002721548,-4.8928535199320426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa4Cd5_gen_7778_relaxed.cif,-0.36291844,SrCa4Cd5_gen_7778,8.0,0.0
MatterGen-base,formula_Sr2LiIn_gen_7327_relaxed.cif,-0.00015892088,-9.226082523488033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2LiIn_gen_7327_relaxed.cif,-0.22769782,Sr2LiIn_gen_7327,8.0,0.0
MatterGen-base,formula_Sm2Si5Ru_gen_6745_relaxed.cif,1.5348196e-06,-0.1714387994495484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Si5Ru_gen_6745_relaxed.cif,-0.66489375,Sm2Si5Ru_gen_6745,5.75,4.892596447695231
MatterGen-base,formula_SmZnSb2_gen_9235_relaxed.cif,-0.00254469,-0.07289319165493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmZnSb2_gen_9235_relaxed.cif,-0.6644788,SmZnSb2_gen_9235,7.0,3.3166247903554
MatterGen-base,formula_Sr3Y(GeO4)2_gen_6456_relaxed.cif,0.99875903,-2.989883308369603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Y(GeO4)2_gen_6456_relaxed.cif,-2.984398,Sr3Y(GeO4)2_gen_6456,2.142857142857143,1.8844151368961315
MatterGen-base,formula_SnSbCl7_gen_1658_relaxed.cif,1.001765,-0.3201459349509313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnSbCl7_gen_1658_relaxed.cif,-1.2537011,SnSbCl7_gen_1658,1.5555555555555556,1.5713484026367723
MatterGen-base,formula_Sr2HgPt3_gen_2015_relaxed.cif,-0.0017594993,-0.0187835780254124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2HgPt3_gen_2015_relaxed.cif,-0.7487465,Sr2HgPt3_gen_2015,6.0,4.242640687119285
MatterGen-base,formula_SrSn3_gen_6251_relaxed.cif,0.00033512712,-0.5064457178130218,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSn3_gen_6251_relaxed.cif,-0.45160988,SrSn3_gen_6251,12.0,0.0
MatterGen-base,formula_TaFeIr2_gen_9683_relaxed.cif,-0.0006320402,-4.7936463811392334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_TaFeIr2_gen_9683_relaxed.cif,-0.487099,TaFeIr2_gen_9683,12.0,0.0
MatterGen-base,formula_SmCrO4_gen_10356_relaxed.cif,0.9993446,-2.105791024873604e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmCrO4_gen_10356_relaxed.cif,-2.7306707,SmCrO4_gen_10356,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_SnHgAu_gen_5121_relaxed.cif,0.0006819591,-0.16374493581669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnHgAu_gen_5121_relaxed.cif,-0.045220718,SnHgAu_gen_5121,4.666666666666667,2.494438257849294
MatterGen-base,formula_SnBi2Pd5_gen_6792_relaxed.cif,5.3316355e-05,-6.723265386863017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnBi2Pd5_gen_6792_relaxed.cif,-0.42875797,SnBi2Pd5_gen_6792,9.0,3.0
MatterGen-base,formula_Sm8IrPt3Br4_gen_6661_relaxed.cif,-0.0009970665,-0.0030183169124678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm8IrPt3Br4_gen_6661_relaxed.cif,-1.3633089,Sm8IrPt3Br4_gen_6661,4.5,1.5
MatterGen-base,formula_SmCuAgTe3_gen_3334_relaxed.cif,0.99910593,-0.4317800406990368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmCuAgTe3_gen_3334_relaxed.cif,-0.76671195,SmCuAgTe3_gen_3334,4.666666666666667,2.0548046676563256
MatterGen-base,formula_SmBIrN_gen_10249_relaxed.cif,-0.00035028532,-1.4543469672882046e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmBIrN_gen_10249_relaxed.cif,-1.1687971,SmBIrN_gen_10249,1.75,1.299038105676658
MatterGen-base,formula_Sr3Tb(SO)2_gen_10862_relaxed.cif,0.99956405,-1.4940622638251005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Tb(SO)2_gen_10862_relaxed.cif,-2.807201,Sr3Tb(SO)2_gen_10862,3.5,1.5
MatterGen-base,formula_Sr2InGa6Ge_gen_7727_relaxed.cif,-0.0008644536,-0.0320990405575782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2InGa6Ge_gen_7727_relaxed.cif,-0.38671,Sr2InGa6Ge_gen_7727,6.8,4.621688003316537
MatterGen-base,formula_Sm3Co2_gen_3873_relaxed.cif,-0.0015548356,-2.3625487983406044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Co2_gen_3873_relaxed.cif,-0.06756619,Sm3Co2_gen_3873,2.4,1.2
MatterGen-base,formula_Sm4DyHo2MgTe10_gen_1373_relaxed.cif,0.99878323,-0.1130176893566531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4DyHo2MgTe10_gen_1373_relaxed.cif,-1.420773,Sm4DyHo2MgTe10_gen_1373,4.888888888888889,1.696037502497083
MatterGen-base,formula_Sm3BN4_gen_2567_relaxed.cif,1.000534,-2.256412541928027,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3BN4_gen_2567_relaxed.cif,-1.477266,Sm3BN4_gen_2567,3.25,1.5612494995995996
MatterGen-base,formula_SrSmNO_gen_3569_relaxed.cif,0.99944127,-0.4750029867944462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSmNO_gen_3569_relaxed.cif,-2.238161,SrSmNO_gen_3569,5.25,1.299038105676658
MatterGen-base,formula_Sm11Hg5Pd4_gen_6660_relaxed.cif,-0.0006278716,-0.1039806956406875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm11Hg5Pd4_gen_6660_relaxed.cif,-0.5526804,Sm11Hg5Pd4_gen_6660,7.1,1.7291616465790585
MatterGen-base,formula_Sr8Tl_gen_672_relaxed.cif,-0.0025217906,-7.709139537726846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr8Tl_gen_672_relaxed.cif,-0.08514773,Sr8Tl_gen_672,11.11111111111111,0.9938079899999065
MatterGen-base,formula_Sr2In6Rh_gen_10608_relaxed.cif,0.00029537827,-7.691320061636158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2In6Rh_gen_10608_relaxed.cif,-0.4085896,Sr2In6Rh_gen_10608,3.3333333333333335,3.39934634239519
MatterGen-base,formula_SmYAlZn_gen_226_relaxed.cif,-0.0009962283,-8.908704458704412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmYAlZn_gen_226_relaxed.cif,-0.36060083,SmYAlZn_gen_226,8.0,0.0
MatterGen-base,formula_ScCuBr_gen_180_relaxed.cif,-0.0010948479,-5.5275965218816976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCuBr_gen_180_relaxed.cif,-1.1440681,ScCuBr_gen_180,5.0,2.8284271247461903
MatterGen-base,formula_Sc4AsS3_gen_11621_relaxed.cif,-0.0012448542,-1.1079305768720852e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc4AsS3_gen_11621_relaxed.cif,-1.96989,Sc4AsS3_gen_11621,6.0,0.0
MatterGen-base,formula_Sr3Ca(LaTe3)2_gen_11088_relaxed.cif,0.9987949,-8.731791909663637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Ca(LaTe3)2_gen_11088_relaxed.cif,-1.8107997,Sr3Ca(LaTe3)2_gen_11088,6.0,0.0
MatterGen-base,formula_Ta(MoH)2_gen_2669_relaxed.cif,7.226318e-05,-0.0977062221434738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta(MoH)2_gen_2669_relaxed.cif,-0.20436952,Ta(MoH)2_gen_2669,6.4,4.800000000000001
MatterGen-base,formula_SrLiZnCu_gen_3440_relaxed.cif,-0.0031848513,-0.0352096301817062,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiZnCu_gen_3440_relaxed.cif,-0.16360913,SrLiZnCu_gen_3440,5.0,1.7320508075688772
MatterGen-base,formula_Sr3Li_gen_11051_relaxed.cif,-0.0027424134,-8.416481170024878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Li_gen_11051_relaxed.cif,-0.01824613,Sr3Li_gen_11051,3.5,1.6583123951777
MatterGen-base,formula_SrLi(ScHg2)2_gen_4815_relaxed.cif,-0.0016179904,-0.3477645486869185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi(ScHg2)2_gen_4815_relaxed.cif,-0.45445615,SrLi(ScHg2)2_gen_4815,6.5,1.5
MatterGen-base,formula_Sm3ErPb2_gen_10309_relaxed.cif,2.1651387e-05,-5.2997924111230856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3ErPb2_gen_10309_relaxed.cif,-0.45145553,Sm3ErPb2_gen_10309,7.333333333333333,1.699673171197595
MatterGen-base,formula_Sm3Ni4Sn9_gen_5592_relaxed.cif,0.00072589517,-0.0096033818904682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Ni4Sn9_gen_5592_relaxed.cif,-0.4803015,Sm3Ni4Sn9_gen_5592,4.5,3.2210246816812815
MatterGen-base,formula_Ta4Mo3_gen_1018_relaxed.cif,-0.00028030202,-5.98982954949375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta4Mo3_gen_1018_relaxed.cif,-0.10061943,Ta4Mo3_gen_1018,8.0,0.0
MatterGen-base,formula_SrLiMnMoO6_gen_1632_relaxed.cif,0.99879944,-0.1928245637843365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiMnMoO6_gen_1632_relaxed.cif,-2.413425,SrLiMnMoO6_gen_1632,2.9,1.374772708486752
MatterGen-base,formula_SiGeP_gen_3192_relaxed.cif,-0.0050879344,-3.2928452469216163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiGeP_gen_3192_relaxed.cif,0.033063725,SiGeP_gen_3192,2.3333333333333335,0.9428090415820634
MatterGen-base,formula_ScCu2_gen_10715_relaxed.cif,-0.00022684038,-2.2807093860791765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCu2_gen_10715_relaxed.cif,-0.31590635,ScCu2_gen_10715,9.333333333333334,4.714045207910316
MatterGen-base,formula_Ta2ZnCo3_gen_4354_relaxed.cif,-0.0010439456,-1.5456419399868793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2ZnCo3_gen_4354_relaxed.cif,-0.21824233,Ta2ZnCo3_gen_4354,8.666666666666666,0.74535599249993
MatterGen-base,formula_SrCaGaPb2_gen_8926_relaxed.cif,-0.001428932,-0.0184118236571403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCaGaPb2_gen_8926_relaxed.cif,-0.45990464,SrCaGaPb2_gen_8926,6.8,1.469693845669907
MatterGen-base,formula_SrCa5(RhO6)2_gen_5324_relaxed.cif,-0.0040495098,-1.753221006998346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa5(RhO6)2_gen_5324_relaxed.cif,-2.4277873,SrCa5(RhO6)2_gen_5324,3.0,2.449489742783178
MatterGen-base,formula_ScTiN2_gen_6859_relaxed.cif,-0.0016507432,-2.5049003229919324e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTiN2_gen_6859_relaxed.cif,-1.9173933,ScTiN2_gen_6859,6.0,0.0
MatterGen-base,formula_Sm2HoPt7_gen_4041_relaxed.cif,-0.0011080727,-7.853722115796826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2HoPt7_gen_4041_relaxed.cif,-1.0213376,Sm2HoPt7_gen_4041,10.6,1.2806248474865698
MatterGen-base,formula_SiPd2_gen_10258_relaxed.cif,0.00079517066,-0.0945228966199727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiPd2_gen_10258_relaxed.cif,-0.6029204,SiPd2_gen_10258,4.666666666666667,1.7950549357115013
MatterGen-base,formula_Sc2ZnNi3_gen_9368_relaxed.cif,0.00011999905,-4.3151588116152016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2ZnNi3_gen_9368_relaxed.cif,-0.5139005,Sc2ZnNi3_gen_9368,9.333333333333334,4.714045207910316
MatterGen-base,formula_Sr2GaI_gen_6590_relaxed.cif,-2.6710331e-06,-1.922636842417194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2GaI_gen_6590_relaxed.cif,-1.0013661,Sr2GaI_gen_6590,4.5,1.5
MatterGen-base,formula_SnBi3H2Pd9_gen_2901_relaxed.cif,-0.0007658787,-1.6292904773719612e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnBi3H2Pd9_gen_2901_relaxed.cif,-0.3554417,SnBi3H2Pd9_gen_2901,5.6,4.673328578219169
MatterGen-base,formula_SrLi9Ca2_gen_875_relaxed.cif,-0.0033736862,-0.8498500086180832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi9Ca2_gen_875_relaxed.cif,0.020767227,SrLi9Ca2_gen_875,6.5,3.570714214271425
MatterGen-base,formula_SmDyZnPd_gen_2109_relaxed.cif,-0.00043837726,-0.4029944174691285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDyZnPd_gen_2109_relaxed.cif,-0.5645931,SmDyZnPd_gen_2109,8.0,0.0
MatterGen-base,formula_Sm2ErTmSe6_gen_3938_relaxed.cif,1.0000334,-7.51996867544711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2ErTmSe6_gen_3938_relaxed.cif,-2.140338,Sm2ErTmSe6_gen_3938,4.8,0.9797958971132713
MatterGen-base,formula_Sr2Er(AlN2)2_gen_4460_relaxed.cif,1.0015131,-0.2283033781073323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Er(AlN2)2_gen_4460_relaxed.cif,-1.3691596,Sr2Er(AlN2)2_gen_4460,3.111111111111111,1.4487116456005886
MatterGen-base,formula_SmDy6Te5_gen_4448_relaxed.cif,-0.0016320273,-0.0387179393139045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy6Te5_gen_4448_relaxed.cif,-1.1852071,SmDy6Te5_gen_4448,5.5,1.118033988749895
MatterGen-base,formula_SrLa2Au_gen_10631_relaxed.cif,-0.00069065765,-6.347229171064276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLa2Au_gen_10631_relaxed.cif,-0.418436,SrLa2Au_gen_10631,6.25,1.7853571071357126
MatterGen-base,formula_SmInAg_gen_151_relaxed.cif,0.00020388141,-1.420971091687297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmInAg_gen_151_relaxed.cif,-0.38259107,SmInAg_gen_151,6.666666666666667,5.185449728701348
MatterGen-base,formula_SmCo4Hg_gen_2240_relaxed.cif,-0.0020158924,-0.0105951779544081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmCo4Hg_gen_2240_relaxed.cif,0.05281338,SmCo4Hg_gen_2240,9.333333333333334,4.714045207910316
MatterGen-base,formula_Sr2CdAg3Sn4_gen_7028_relaxed.cif,0.0003654994,-0.0180982997265835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CdAg3Sn4_gen_7028_relaxed.cif,-0.36865434,Sr2CdAg3Sn4_gen_7028,6.8,4.621688003316537
MatterGen-base,formula_SrMg2CdHg4_gen_4335_relaxed.cif,-0.0009396188,-0.0635563801210559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrMg2CdHg4_gen_4335_relaxed.cif,-0.31883794,SrMg2CdHg4_gen_4335,6.5,1.5
MatterGen-base,formula_Sr2YTaO6_gen_3545_relaxed.cif,1.0021297,-2.072156613771679,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2YTaO6_gen_3545_relaxed.cif,-3.614861,Sr2YTaO6_gen_3545,2.8,2.227105745132009
MatterGen-base,formula_Sn3Hg_gen_4124_relaxed.cif,-0.0008830279,-0.2845186887931673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn3Hg_gen_4124_relaxed.cif,0.018826067,Sn3Hg_gen_4124,6.833333333333333,0.5527707983925667
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MatterGen-base,formula_Sm2(DyHo)3_gen_1332_relaxed.cif,-0.00062393025,-0.4406076349232644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2(DyHo)3_gen_1332_relaxed.cif,0.021838129,Sm2(DyHo)3_gen_1332,12.0,0.0
MatterGen-base,formula_SmDy2Tm3In2_gen_3840_relaxed.cif,-0.0001758933,-0.0568086459439903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy2Tm3In2_gen_3840_relaxed.cif,-0.24601367,SmDy2Tm3In2_gen_3840,10.75,0.82915619758885
MatterGen-base,formula_SrLi2Ca_gen_6221_relaxed.cif,-0.0041335262,-1.1870661216535429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi2Ca_gen_6221_relaxed.cif,0.0005900413,SrLi2Ca_gen_6221,5.5,2.0615528128088303
MatterGen-base,formula_Sm2(SiIr)3_gen_6971_relaxed.cif,0.00039303303,-0.0421778378914303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2(SiIr)3_gen_6971_relaxed.cif,-1.0522764,Sm2(SiIr)3_gen_6971,6.5,4.387482193696061
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MatterGen-base,formula_Si2AuS2O13_gen_8650_relaxed.cif,0.99752545,-0.059277393735478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si2AuS2O13_gen_8650_relaxed.cif,-1.1201866,Si2AuS2O13_gen_8650,1.7222222222222223,1.145307118227128
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MatterGen-base,formula_Ta2NbRu_gen_4267_relaxed.cif,0.0006842576,-8.727585371784973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2NbRu_gen_4267_relaxed.cif,-0.26840988,Ta2NbRu_gen_4267,8.0,0.0
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MatterGen-base,formula_SnBr2_gen_7564_relaxed.cif,1.0001913,-0.5008218585001575,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnBr2_gen_7564_relaxed.cif,-0.80945873,SnBr2_gen_7564,2.6666666666666665,0.9428090415820634
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MatterGen-base,formula_SrTl3AgTe6_gen_11956_relaxed.cif,0.004792154,-0.0503484147470121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTl3AgTe6_gen_11956_relaxed.cif,-0.8330263,SrTl3AgTe6_gen_11956,3.0,1.8090680674665818
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MatterGen-base,formula_Sc2PbCl2_gen_8171_relaxed.cif,-0.00028166547,-9.022968038205688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2PbCl2_gen_8171_relaxed.cif,-1.6197994,Sc2PbCl2_gen_8171,3.6,1.2000000000000002
MatterGen-base,formula_TaAl5_gen_41_relaxed.cif,0.0005087331,-1.354372174635231e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_TaAl5_gen_41_relaxed.cif,-0.24913123,TaAl5_gen_41,12.0,0.0
MatterGen-base,formula_SmAl2Ag3_gen_4658_relaxed.cif,9.3623996e-05,-1.2091728209662908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmAl2Ag3_gen_4658_relaxed.cif,-0.301039,SmAl2Ag3_gen_4658,6.166666666666667,2.793842435706702
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MatterGen-base,formula_SmCdAgHg_gen_10738_relaxed.cif,-0.0005415231,-0.2611841689104664,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmCdAgHg_gen_10738_relaxed.cif,-0.32063293,SmCdAgHg_gen_10738,8.0,0.0
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MatterGen-base,formula_Ta2AlVH_gen_439_relaxed.cif,-0.0010352917,-2.114255741339269e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2AlVH_gen_439_relaxed.cif,-0.28285897,Ta2AlVH_gen_439,4.0,4.0
MatterGen-base,formula_SmY3ErSc_gen_1511_relaxed.cif,-0.00088120997,-0.196854334490307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmY3ErSc_gen_1511_relaxed.cif,0.071778476,SmY3ErSc_gen_1511,7.0,3.2145502536643185
MatterGen-base,formula_SrLi(NiP)2_gen_649_relaxed.cif,-0.00050502643,-1.4083802648196585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi(NiP)2_gen_649_relaxed.cif,-0.78464663,SrLi(NiP)2_gen_649,6.666666666666667,2.6874192494328497
MatterGen-base,formula_Se7S4_gen_6998_relaxed.cif,1.0015463,-0.4355129222356257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Se7S4_gen_6998_relaxed.cif,-0.4179835,Se7S4_gen_6998,2.0,0.0
MatterGen-base,formula_Sm2(DyMg)3_gen_11207_relaxed.cif,-0.0002691783,-0.0191176282709552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2(DyMg)3_gen_11207_relaxed.cif,-0.005436346,Sm2(DyMg)3_gen_11207,12.0,0.0
MatterGen-base,formula_Sr2InGa6Sn_gen_7240_relaxed.cif,-0.00028690323,-4.1262483269038033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2InGa6Sn_gen_7240_relaxed.cif,-0.3869365,Sr2InGa6Sn_gen_7240,6.8,4.621688003316537
MatterGen-base,formula_Si2PRhS6_gen_252_relaxed.cif,0.99794936,-1.980485912788182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si2PRhS6_gen_252_relaxed.cif,-0.83270454,Si2PRhS6_gen_252,3.4,1.562049935181331
MatterGen-base,formula_Sm3Y2Ho2Tm5_gen_10130_relaxed.cif,-0.00064845756,-0.5187943899294871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Y2Ho2Tm5_gen_10130_relaxed.cif,0.011772633,Sm3Y2Ho2Tm5_gen_10130,12.0,0.0
MatterGen-base,formula_Sc2TlGa_gen_184_relaxed.cif,-0.0012923069,-1.2387339367041912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2TlGa_gen_184_relaxed.cif,-0.47773877,Sc2TlGa_gen_184,9.0,1.7320508075688772
MatterGen-base,formula_Sm4Ag3Au5_gen_5617_relaxed.cif,0.00086049736,-0.7849140335084559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4Ag3Au5_gen_5617_relaxed.cif,-0.605685,Sm4Ag3Au5_gen_5617,6.166666666666667,3.8042374035044424
MatterGen-base,formula_SmScCuIr_gen_5066_relaxed.cif,-0.00045654923,-0.4962008360311123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmScCuIr_gen_5066_relaxed.cif,-0.5667491,SmScCuIr_gen_5066,8.0,0.0
MatterGen-base,formula_Sc4Tl7Rh_gen_6196_relaxed.cif,-0.0006041825,-0.6667466269148883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc4Tl7Rh_gen_6196_relaxed.cif,-0.33109194,Sc4Tl7Rh_gen_6196,6.25,2.742413778650722
MatterGen-base,formula_Si3Ni4HPt4_gen_11825_relaxed.cif,-0.0013532713,-0.0101944225090856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si3Ni4HPt4_gen_11825_relaxed.cif,-0.50223017,Si3Ni4HPt4_gen_11825,3.9166666666666665,2.5644470922381863
MatterGen-base,formula_Sr4Bi11Pd2_gen_11304_relaxed.cif,0.0017756633,-0.0157820870472253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Bi11Pd2_gen_11304_relaxed.cif,-0.5086781,Sr4Bi11Pd2_gen_11304,4.352941176470588,3.954761485640379
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MatterGen-base,formula_SmS2_gen_7032_relaxed.cif,0.9990846,-1.4738559423388377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmS2_gen_7032_relaxed.cif,-2.1015208,SmS2_gen_7032,4.666666666666667,2.8674417556808756
MatterGen-base,formula_TaAlCu_gen_11963_relaxed.cif,5.2154064e-08,-0.0403031478807021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_TaAlCu_gen_11963_relaxed.cif,-0.21603796,TaAlCu_gen_11963,11.666666666666666,0.4714045207910317
MatterGen-base,formula_SiHgAu_gen_1597_relaxed.cif,0.0013762526,-5.8673781564211054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiHgAu_gen_1597_relaxed.cif,0.038794085,SiHgAu_gen_1597,4.0,1.632993161855452
MatterGen-base,formula_TaCuPt2_gen_5264_relaxed.cif,-0.0011892393,-4.578607668700417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_TaCuPt2_gen_5264_relaxed.cif,-0.57354224,TaCuPt2_gen_5264,11.5,0.5
MatterGen-base,formula_SmSiRh_gen_2111_relaxed.cif,0.0005518012,-7.58422520280881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmSiRh_gen_2111_relaxed.cif,-0.9671545,SmSiRh_gen_2111,5.333333333333333,1.885618083164127
MatterGen-base,formula_Sm2TeP_gen_2241_relaxed.cif,-6.6138804e-05,-1.0129545490523925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2TeP_gen_2241_relaxed.cif,-1.6492723,Sm2TeP_gen_2241,4.5,1.5
MatterGen-base,formula_Ta2InRh_gen_3559_relaxed.cif,-0.00020770729,-0.1588258381002828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2InRh_gen_3559_relaxed.cif,-0.3081903,Ta2InRh_gen_3559,9.0,3.3166247903554
MatterGen-base,formula_SrGa2Au_gen_159_relaxed.cif,-0.0006618723,-7.809987360046076e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGa2Au_gen_159_relaxed.cif,-0.59964144,SrGa2Au_gen_159,6.25,1.6393596310755
MatterGen-base,formula_ScPdF5_gen_2064_relaxed.cif,0.9992813,-0.6477890160187969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScPdF5_gen_2064_relaxed.cif,-3.044468,ScPdF5_gen_2064,2.857142857142857,1.456862718169367
MatterGen-base,formula_Sr2BiAu2_gen_10226_relaxed.cif,-8.836761e-05,4.245577851131652e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2BiAu2_gen_10226_relaxed.cif,-0.8160411,Sr2BiAu2_gen_10226,4.4,3.1368774282716245
MatterGen-base,formula_Sm5Ho2Er3Mg2_gen_2797_relaxed.cif,-0.0007637255,-0.2152945941387732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5Ho2Er3Mg2_gen_2797_relaxed.cif,0.009210408,Sm5Ho2Er3Mg2_gen_2797,11.75,0.82915619758885
MatterGen-base,formula_Sr2AgGe4Au3_gen_2777_relaxed.cif,0.00037018582,-5.751637967056119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2AgGe4Au3_gen_2777_relaxed.cif,-0.4218687,Sr2AgGe4Au3_gen_2777,6.8,4.621688003316537
MatterGen-base,formula_Sm10Co2Ru3_gen_3542_relaxed.cif,-0.0005347766,-0.017070561286522,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm10Co2Ru3_gen_3542_relaxed.cif,-0.19483897,Sm10Co2Ru3_gen_3542,3.3333333333333335,1.7763883459298973
MatterGen-base,formula_Sm2MgZn2Pd5_gen_1606_relaxed.cif,-0.0012459196,-8.387224898095368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2MgZn2Pd5_gen_1606_relaxed.cif,-0.7295368,Sm2MgZn2Pd5_gen_1606,5.0,1.2649110640673518
MatterGen-base,formula_SmEr4Sn_gen_5018_relaxed.cif,0.00048229843,-0.4948955330901918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmEr4Sn_gen_5018_relaxed.cif,-0.28598067,SmEr4Sn_gen_5018,11.083333333333334,0.759202798262025
MatterGen-base,formula_SrIn_gen_11194_relaxed.cif,-0.0011971332,7.063607976889939e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrIn_gen_11194_relaxed.cif,-0.4066655,SrIn_gen_11194,8.0,0.0
MatterGen-base,formula_Sm2(Cu2P)3_gen_11308_relaxed.cif,8.523837e-05,-1.2378885692954918e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2(Cu2P)3_gen_11308_relaxed.cif,-0.651262,Sm2(Cu2P)3_gen_11308,6.0,4.30644337539164
MatterGen-base,formula_ScCo2Sn_gen_667_relaxed.cif,-0.00017592311,-4.51271061849648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCo2Sn_gen_667_relaxed.cif,-0.36593163,ScCo2Sn_gen_667,8.0,0.0
MatterGen-base,formula_Sr9Ge2Pd7I2_gen_8991_relaxed.cif,0.00036194175,-0.3704440656693873,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr9Ge2Pd7I2_gen_8991_relaxed.cif,-0.8923844,Sr9Ge2Pd7I2_gen_8991,3.5,1.3228756555322954
MatterGen-base,formula_Sr(ZnPt)2_gen_9714_relaxed.cif,-0.001662273,1.938952856453577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(ZnPt)2_gen_9714_relaxed.cif,-0.71650684,Sr(ZnPt)2_gen_9714,6.8,4.621688003316537
MatterGen-base,formula_SrMg(AlGa)2_gen_9343_relaxed.cif,-0.0013473853,-9.822075264174468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrMg(AlGa)2_gen_9343_relaxed.cif,-0.31850284,SrMg(AlGa)2_gen_9343,7.666666666666667,3.2998316455372216
MatterGen-base,formula_Sm5(Cu2Sb3)3_gen_6495_relaxed.cif,0.010120764,-6.358949237616496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5(Cu2Sb3)3_gen_6495_relaxed.cif,-0.6831038,Sm5(Cu2Sb3)3_gen_6495,4.4,1.4966629547095767
MatterGen-base,formula_Sr2ScNbO6_gen_1593_relaxed.cif,1.0004671,-4.503106948354304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2ScNbO6_gen_1593_relaxed.cif,-3.4985967,Sr2ScNbO6_gen_1593,4.8,3.919183588453085
MatterGen-base,formula_Sr2CoSnN_gen_7108_relaxed.cif,0.00027604774,-1.274791147833276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CoSnN_gen_7108_relaxed.cif,-0.57505244,Sr2CoSnN_gen_7108,4.0,4.0
MatterGen-base,formula_SrCa2Tl_gen_9451_relaxed.cif,-0.0031058192,-0.4132546705822918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa2Tl_gen_9451_relaxed.cif,-0.23291431,SrCa2Tl_gen_9451,7.5,3.5
MatterGen-base,formula_Sc6As5H_gen_6231_relaxed.cif,-0.0017248504,-1.6179993603509124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc6As5H_gen_6231_relaxed.cif,-1.1453215,Sc6As5H_gen_6231,4.083333333333333,2.1392496088322392
MatterGen-base,formula_Sr3Dy4TiN8_gen_642_relaxed.cif,1.0000274,-1.3588013209498189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Dy4TiN8_gen_642_relaxed.cif,-1.5198246,Sr3Dy4TiN8_gen_642,3.8125,1.6665364532466729
MatterGen-base,formula_SrLaTlIn_gen_4619_relaxed.cif,-0.0009231344,-6.562471397089988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLaTlIn_gen_4619_relaxed.cif,-0.451939,SrLaTlIn_gen_4619,8.0,0.0
MatterGen-base,formula_SmBiO3_gen_10591_relaxed.cif,0.013427084,-0.5075987666628625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmBiO3_gen_10591_relaxed.cif,-2.7272587,SmBiO3_gen_10591,4.6,1.3564659966250536
MatterGen-base,formula_SrHo(GaAu)2_gen_1035_relaxed.cif,-0.00028397888,-9.37303011835532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrHo(GaAu)2_gen_1035_relaxed.cif,-0.76826644,SrHo(GaAu)2_gen_1035,6.333333333333333,4.749268949591669
MatterGen-base,formula_SrLiCuSb2_gen_1880_relaxed.cif,-0.0005348101,-0.1293867252618953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiCuSb2_gen_1880_relaxed.cif,-0.68858945,SrLiCuSb2_gen_1880,6.8,4.621688003316537
MatterGen-base,formula_SrBi(PdO3)2_gen_8451_relaxed.cif,-0.0009958073,-1.6021648862936195,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrBi(PdO3)2_gen_8451_relaxed.cif,-1.5582938,SrBi(PdO3)2_gen_8451,4.0,1.8973665961010275
MatterGen-base,formula_ScZnCo2_gen_11836_relaxed.cif,-0.0015225299,-1.2102816361727526e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScZnCo2_gen_11836_relaxed.cif,-0.22603664,ScZnCo2_gen_11836,8.0,0.0
MatterGen-base,formula_Sm2CrP3Rh4_gen_3626_relaxed.cif,-0.00052186474,-0.104374017623735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2CrP3Rh4_gen_3626_relaxed.cif,-1.004504,Sm2CrP3Rh4_gen_3626,6.8,4.621688003316537
MatterGen-base,formula_Sm4PSI2_gen_1579_relaxed.cif,-0.0017988011,-8.223703487289641e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4PSI2_gen_1579_relaxed.cif,-1.6390134,Sm4PSI2_gen_1579,4.5,1.5
MatterGen-base,formula_Sm5Ho2Tm_gen_11293_relaxed.cif,-0.0004517734,-0.8222789784049651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5Ho2Tm_gen_11293_relaxed.cif,0.017927662,Sm5Ho2Tm_gen_11293,12.0,0.0
MatterGen-base,formula_SrLiPr2_gen_4103_relaxed.cif,-0.0012910813,-6.537786068650612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiPr2_gen_4103_relaxed.cif,0.121393114,SrLiPr2_gen_4103,10.5,1.5
MatterGen-base,formula_Sr3Ga5Pt3_gen_2394_relaxed.cif,0.00056088343,-0.0279614015784407,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Ga5Pt3_gen_2394_relaxed.cif,-0.7616023,Sr3Ga5Pt3_gen_2394,5.818181818181818,2.6566616720368104
MatterGen-base,formula_Sr2TiS3O_gen_2437_relaxed.cif,0.9980905,-0.4522066302522283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2TiS3O_gen_2437_relaxed.cif,-2.4739478,Sr2TiS3O_gen_2437,2.857142857142857,2.6418917155581325
MatterGen-base,formula_Sr2SnN3_gen_2753_relaxed.cif,1.0007638,-0.8790250317277507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2SnN3_gen_2753_relaxed.cif,-0.4698216,Sr2SnN3_gen_2753,2.6666666666666665,1.3743685418725535
MatterGen-base,formula_ScTlPb2_gen_10505_relaxed.cif,-0.00119026,-2.145251730992257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScTlPb2_gen_10505_relaxed.cif,-0.10178851,ScTlPb2_gen_10505,12.0,0.0
MatterGen-base,formula_Sr3Ga3Pd4_gen_7070_relaxed.cif,-0.00010406226,-0.0268862021688307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Ga3Pd4_gen_7070_relaxed.cif,-0.74253,Sr3Ga3Pd4_gen_7070,5.2,3.2802438933713454
MatterGen-base,formula_Sr2CdH2_gen_11390_relaxed.cif,0.9973339,-1.1898383248312369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CdH2_gen_11390_relaxed.cif,-0.5612253,Sr2CdH2_gen_11390,4.8,1.6
MatterGen-base,formula_Sr3Ca5Rh2_gen_8266_relaxed.cif,-0.0019985214,-5.1862645163606666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Ca5Rh2_gen_8266_relaxed.cif,-0.21563098,Sr3Ca5Rh2_gen_8266,2.5,1.3601470508735443
MatterGen-base,formula_Sm3AlCdAu4_gen_3573_relaxed.cif,5.9429556e-05,-1.6425316937169824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3AlCdAu4_gen_3573_relaxed.cif,-0.72769594,Sm3AlCdAu4_gen_3573,5.333333333333333,3.39934634239519
MatterGen-base,formula_SrMgGaAu2_gen_4450_relaxed.cif,-0.0004416257,-0.0553885827565378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrMgGaAu2_gen_4450_relaxed.cif,-0.6398277,SrMgGaAu2_gen_4450,5.2,1.469693845669907
MatterGen-base,formula_Sr2BiSb2_gen_11077_relaxed.cif,0.0005186498,-0.7565851362470942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2BiSb2_gen_11077_relaxed.cif,-0.8240056,Sr2BiSb2_gen_11077,6.8,1.9390719429665317
MatterGen-base,formula_SiIr_gen_10633_relaxed.cif,0.0017289035,-0.7620402320261799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiIr_gen_10633_relaxed.cif,-0.64529896,SiIr_gen_10633,6.0,0.0
MatterGen-base,formula_ScPtRh2_gen_6927_relaxed.cif,-0.0008717105,-9.273043730562457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScPtRh2_gen_6927_relaxed.cif,-0.7824094,ScPtRh2_gen_6927,12.0,0.0
MatterGen-base,formula_Sr2MgAu6_gen_9307_relaxed.cif,0.0006245822,-1.8243684656545018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2MgAu6_gen_9307_relaxed.cif,-0.6351212,Sr2MgAu6_gen_9307,6.666666666666667,2.8674417556808756
MatterGen-base,formula_Ta2W_gen_4153_relaxed.cif,0.0014379881,-7.319833421917955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2W_gen_4153_relaxed.cif,-0.10100474,Ta2W_gen_4153,8.0,0.0
MatterGen-base,formula_Sr2YMoO6_gen_3339_relaxed.cif,0.9986775,-0.2017780804109492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2YMoO6_gen_3339_relaxed.cif,-3.097645,Sr2YMoO6_gen_3339,2.7,2.147091055358389
MatterGen-base,formula_SmAs2_gen_11018_relaxed.cif,-0.0011969618,-0.034905566721967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmAs2_gen_11018_relaxed.cif,-0.9838834,SmAs2_gen_11018,6.0,2.160246899469287
MatterGen-base,formula_SrSm2Au_gen_11983_relaxed.cif,8.333847e-05,-0.0284838307187644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSm2Au_gen_11983_relaxed.cif,-0.34716558,SrSm2Au_gen_11983,2.5,0.8660254037844386
MatterGen-base,formula_Sm2GaI2_gen_1982_relaxed.cif,0.00023609027,-0.6520221087682788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2GaI2_gen_1982_relaxed.cif,-1.2062852,Sm2GaI2_gen_1982,4.8,1.469693845669907
MatterGen-base,formula_Sr_gen_6191_relaxed.cif,-0.0017505065,-1.092905094530864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr_gen_6191_relaxed.cif,-0.1604163,Sr_gen_6191,8.0,0.0
MatterGen-base,formula_SrTb2BiO6_gen_510_relaxed.cif,0.010217741,-0.0730616397716021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTb2BiO6_gen_510_relaxed.cif,-3.093244,SrTb2BiO6_gen_510,3.75,1.6695807857064
MatterGen-base,formula_Sm(PdAu)2_gen_6601_relaxed.cif,0.00013818592,-1.0104466566316768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm(PdAu)2_gen_6601_relaxed.cif,-0.6565212,Sm(PdAu)2_gen_6601,12.0,0.0
MatterGen-base,formula_ScMn2Ga2C_gen_9713_relaxed.cif,-0.0017236769,-1.5732232929567216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScMn2Ga2C_gen_9713_relaxed.cif,-0.32731763,ScMn2Ga2C_gen_9713,4.666666666666667,2.68741924943285
MatterGen-base,formula_Sr2CuO3_gen_7746_relaxed.cif,-0.0019823834,-0.3994550790936145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CuO3_gen_7746_relaxed.cif,-2.3600104,Sr2CuO3_gen_7746,3.3333333333333335,0.9428090415820634
MatterGen-base,formula_Sc3OsPd2_gen_9122_relaxed.cif,-0.00036595762,-1.0364001251355969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3OsPd2_gen_9122_relaxed.cif,-0.7855141,Sc3OsPd2_gen_9122,8.0,0.0
MatterGen-base,formula_SmGa3Ni5_gen_9196_relaxed.cif,-0.0012621395,-0.0189825521457109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmGa3Ni5_gen_9196_relaxed.cif,-0.44563994,SmGa3Ni5_gen_9196,6.166666666666667,1.2583057392117916
MatterGen-base,formula_Sr3La2DyTe6_gen_7807_relaxed.cif,0.9969548,-9.697621797818942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3La2DyTe6_gen_7807_relaxed.cif,-1.7643521,Sr3La2DyTe6_gen_7807,6.0,0.0
MatterGen-base,formula_Sm6TlRh2Br3_gen_2081_relaxed.cif,-0.0006891377,-3.23496587214846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6TlRh2Br3_gen_2081_relaxed.cif,-1.1176785,Sm6TlRh2Br3_gen_2081,4.333333333333333,1.699673171197595
MatterGen-base,formula_Sm9Al5_gen_5828_relaxed.cif,-0.00036659837,-0.2489048262625167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm9Al5_gen_5828_relaxed.cif,-0.25304234,Sm9Al5_gen_5828,7.714285714285714,1.385051387833237
MatterGen-base,formula_Sc2Zn2Sn_gen_3169_relaxed.cif,-0.000873141,-8.40907368469514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2Zn2Sn_gen_3169_relaxed.cif,-0.4857737,Sc2Zn2Sn_gen_3169,4.0,2.6832815729997477
MatterGen-base,formula_ScCd(SnRh2)2_gen_1570_relaxed.cif,-0.00054490566,-7.585671855475255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCd(SnRh2)2_gen_1570_relaxed.cif,-0.61915314,ScCd(SnRh2)2_gen_1570,8.0,0.0
MatterGen-base,formula_Sm4RuAu_gen_10653_relaxed.cif,0.00080742687,-8.228681271359052e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4RuAu_gen_10653_relaxed.cif,-0.41655302,Sm4RuAu_gen_10653,4.5,2.29128784747792
MatterGen-base,formula_ScBeSi_gen_7577_relaxed.cif,-0.00082844123,6.717571617635183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScBeSi_gen_7577_relaxed.cif,-0.5718765,ScBeSi_gen_7577,5.666666666666667,2.357022603955158
MatterGen-base,formula_SmDyHg2_gen_11471_relaxed.cif,-0.0021400675,-6.528958293538935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDyHg2_gen_11471_relaxed.cif,-0.44962412,SmDyHg2_gen_11471,8.0,0.0
MatterGen-base,formula_SrLaTl2_gen_6979_relaxed.cif,-0.0008731894,-6.228862489650025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLaTl2_gen_6979_relaxed.cif,-0.41310912,SrLaTl2_gen_6979,8.0,0.0
MatterGen-base,formula_Sr3Li9Ca_gen_1692_relaxed.cif,-0.0036069453,-9.344165150301164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Li9Ca_gen_1692_relaxed.cif,0.05918701,Sr3Li9Ca_gen_1692,4.769230769230769,3.0167187001734734
MatterGen-base,formula_Sc4ZnPd3_gen_3159_relaxed.cif,-0.00042856857,-7.21382171488956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc4ZnPd3_gen_3159_relaxed.cif,-0.76159716,Sc4ZnPd3_gen_3159,8.0,0.0
MatterGen-base,formula_Sc2ZnHg_gen_2197_relaxed.cif,-0.0022265837,-1.165684082762663e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2ZnHg_gen_2197_relaxed.cif,-0.40177053,Sc2ZnHg_gen_2197,8.0,0.0
MatterGen-base,formula_Sm5Bi4Ir_gen_8058_relaxed.cif,-0.0005746111,-0.127160887792587,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5Bi4Ir_gen_8058_relaxed.cif,-0.8779838,Sm5Bi4Ir_gen_8058,5.0,1.2649110640673518
MatterGen-base,formula_Sr(LiCa)2_gen_4758_relaxed.cif,-0.0034811348,-9.297129534678532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(LiCa)2_gen_4758_relaxed.cif,0.014760569,Sr(LiCa)2_gen_4758,3.2,1.6
MatterGen-base,formula_Sm3(YS2)4_gen_4123_relaxed.cif,-0.0025428087,1.8461623340976857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3(YS2)4_gen_4123_relaxed.cif,-2.3261173,Sm3(YS2)4_gen_4123,5.6,0.4898979485566356
MatterGen-base,formula_SnBiPd_gen_5909_relaxed.cif,0.00018590316,-2.081147179596339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnBiPd_gen_5909_relaxed.cif,-0.30165055,SnBiPd_gen_5909,5.333333333333333,1.8856180831641267
MatterGen-base,formula_SrMnP2Ir_gen_4970_relaxed.cif,6.4857304e-06,-0.3727448865805863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrMnP2Ir_gen_4970_relaxed.cif,-0.8498509,SrMnP2Ir_gen_4970,6.4,4.800000000000001
MatterGen-base,formula_ScCuPd2_gen_6213_relaxed.cif,-0.00043787435,-6.345767942429197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCuPd2_gen_6213_relaxed.cif,-0.7374717,ScCuPd2_gen_6213,12.0,0.0
MatterGen-base,formula_SmSiPt3_gen_1980_relaxed.cif,-6.0014427e-05,-0.8226654240233288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmSiPt3_gen_1980_relaxed.cif,-0.9638541,SmSiPt3_gen_1980,4.8,3.919183588453085
MatterGen-base,formula_Sr4Ho2TmPt5_gen_9442_relaxed.cif,-0.0007874593,-0.0048683600071982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Ho2TmPt5_gen_9442_relaxed.cif,-1.0192497,Sr4Ho2TmPt5_gen_9442,5.083333333333333,1.3202482931462383
MatterGen-base,formula_ScAl2Ag(GeO4)2_gen_2091_relaxed.cif,1.0013143,-0.2744644681728705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScAl2Ag(GeO4)2_gen_2091_relaxed.cif,-2.574658,ScAl2Ag(GeO4)2_gen_2091,2.357142857142857,0.9715336077668173
MatterGen-base,formula_SmAlAu_gen_9941_relaxed.cif,0.00058638304,-2.011113744553754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmAlAu_gen_9941_relaxed.cif,-0.7469071,SmAlAu_gen_9941,6.0,4.242640687119285
MatterGen-base,formula_SrCu8_gen_8004_relaxed.cif,0.00015544891,-1.3736723196557106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCu8_gen_8004_relaxed.cif,-0.05002077,SrCu8_gen_8004,7.333333333333333,3.2317865716108862
MatterGen-base,formula_Sr2Dy(WO4)3_gen_6876_relaxed.cif,0.9992049,-2.3186285910003801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Dy(WO4)3_gen_6876_relaxed.cif,-2.7737222,Sr2Dy(WO4)3_gen_6876,3.0,2.160246899469287
MatterGen-base,formula_Sc3TaCo2_gen_1910_relaxed.cif,-0.00028046966,-0.8262678681861595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3TaCo2_gen_1910_relaxed.cif,-0.3126577,Sc3TaCo2_gen_1910,4.0,1.632993161855452
MatterGen-base,formula_Sr2ZnCu_gen_9187_relaxed.cif,-0.0028811768,-0.0451822151415481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2ZnCu_gen_9187_relaxed.cif,-0.16528954,Sr2ZnCu_gen_9187,4.5,1.5
MatterGen-base,formula_Sr4Mg(CO4)3_gen_8350_relaxed.cif,0.9994613,-0.1161578266272682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Mg(CO4)3_gen_8350_relaxed.cif,-2.6343298,Sr4Mg(CO4)3_gen_8350,2.25,1.7571283390805579
MatterGen-base,formula_Sm3Te4_gen_1365_relaxed.cif,0.0011327714,-7.920610447447311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Te4_gen_1365_relaxed.cif,-1.3196065,Sm3Te4_gen_1365,6.857142857142857,0.9897433186107871
MatterGen-base,formula_SrGa3Ni2_gen_6520_relaxed.cif,-0.0011646971,-1.0155425672296945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGa3Ni2_gen_6520_relaxed.cif,-0.4542109,SrGa3Ni2_gen_6520,4.333333333333333,2.6246692913372707
MatterGen-base,formula_Sc7Br13_gen_6152_relaxed.cif,1.0000517,-1.124427122897619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc7Br13_gen_6152_relaxed.cif,-1.4626219,Sc7Br13_gen_6152,3.4,1.42828568570857
MatterGen-base,formula_Sc4IBr5_gen_11881_relaxed.cif,-0.0022458918,-0.1164463072324876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc4IBr5_gen_11881_relaxed.cif,-1.6188451,Sc4IBr5_gen_11881,3.0,0.6324555320336759
MatterGen-base,formula_SrMgSn_gen_6999_relaxed.cif,-0.0014276057,-1.9114512656654976,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrMgSn_gen_6999_relaxed.cif,-0.4838088,SrMgSn_gen_6999,6.0,4.242640687119285
MatterGen-base,formula_Sr2TbCeAs4_gen_8737_relaxed.cif,-0.00030686706,-5.872958035590369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2TbCeAs4_gen_8737_relaxed.cif,-1.3330702,Sr2TbCeAs4_gen_8737,6.0,0.0
MatterGen-base,formula_SrTl(Cd2Au)2_gen_899_relaxed.cif,-0.002048798,-0.0304475052116871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTl(Cd2Au)2_gen_899_relaxed.cif,-0.31217226,SrTl(Cd2Au)2_gen_899,5.5,1.8708286933869707
MatterGen-base,formula_SrGe2RuRh_gen_1736_relaxed.cif,-0.0002688542,-1.31686365023922e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGe2RuRh_gen_1736_relaxed.cif,-0.6066202,SrGe2RuRh_gen_1736,6.4,4.800000000000001
MatterGen-base,formula_SmPbAu2_gen_11810_relaxed.cif,-6.364286e-05,-4.953434056253189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmPbAu2_gen_11810_relaxed.cif,-0.5738833,SmPbAu2_gen_11810,8.0,0.0
MatterGen-base,formula_SmDyHgRu_gen_4491_relaxed.cif,-0.00073627755,-5.909215162620932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDyHgRu_gen_4491_relaxed.cif,-0.39051867,SmDyHgRu_gen_4491,7.0,3.3166247903554
MatterGen-base,formula_Sr4TlCd2Hg_gen_828_relaxed.cif,-0.0016679168,-2.3519749386942872e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4TlCd2Hg_gen_828_relaxed.cif,-0.40583104,Sr4TlCd2Hg_gen_828,8.0,0.0
MatterGen-base,formula_Sr8Li3Pt_gen_2465_relaxed.cif,-0.0019264929,-0.7258662745179335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr8Li3Pt_gen_2465_relaxed.cif,-0.20374778,Sr8Li3Pt_gen_2465,2.5833333333333335,1.2555432644432805
MatterGen-base,formula_SrAl3Pt2_gen_11183_relaxed.cif,-0.0009063482,-7.768801772178193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrAl3Pt2_gen_11183_relaxed.cif,-0.9366555,SrAl3Pt2_gen_11183,9.0,4.123105625617661
MatterGen-base,formula_SrPrTlHg_gen_9969_relaxed.cif,-0.0017814636,-5.6898382109520566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPrTlHg_gen_9969_relaxed.cif,-0.4328403,SrPrTlHg_gen_9969,8.0,0.0
MatterGen-base,formula_Sr8SnAs3I4_gen_3980_relaxed.cif,0.9980655,-6.280857429487146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr8SnAs3I4_gen_3980_relaxed.cif,-1.4110165,Sr8SnAs3I4_gen_3980,4.5,1.5
MatterGen-base,formula_ScZnGa2_gen_3647_relaxed.cif,-0.0008772388,-8.522868958350637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScZnGa2_gen_3647_relaxed.cif,-0.45526582,ScZnGa2_gen_3647,10.0,0.0
MatterGen-base,formula_ScZnPt2_gen_9334_relaxed.cif,-0.0015120059,-6.085505657367096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScZnPt2_gen_9334_relaxed.cif,-0.94512355,ScZnPt2_gen_9334,12.0,0.0
MatterGen-base,formula_Sr3CaN2_gen_2108_relaxed.cif,-0.0018545873,-0.2165056850404037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3CaN2_gen_2108_relaxed.cif,-0.6964747,Sr3CaN2_gen_2108,4.0,1.4142135623730951
MatterGen-base,formula_Sr7Cu3Si2_gen_5444_relaxed.cif,-0.0005044639,3.8637888246614055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr7Cu3Si2_gen_5444_relaxed.cif,-0.22009888,Sr7Cu3Si2_gen_5444,3.0833333333333335,1.1873172373979173
MatterGen-base,formula_Sm7Tm2Cd9_gen_3746_relaxed.cif,-0.00035532564,-0.0279821925512627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm7Tm2Cd9_gen_3746_relaxed.cif,-0.2809122,Sm7Tm2Cd9_gen_3746,6.222222222222222,3.3756572291029583
MatterGen-base,formula_Sr7Ge2As_gen_8661_relaxed.cif,-0.0011293069,-0.0083242503953271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr7Ge2As_gen_8661_relaxed.cif,-0.6274868,Sr7Ge2As_gen_8661,4.0,1.8439088914585775
MatterGen-base,formula_Sr2Tl4BiPd3_gen_5238_relaxed.cif,-0.0020828098,-0.6504897750642801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Tl4BiPd3_gen_5238_relaxed.cif,-0.39496064,Sr2Tl4BiPd3_gen_5238,6.0,3.7416573867739413
MatterGen-base,formula_Sr2HgAu_gen_8564_relaxed.cif,-0.001017753,-5.1661676298812345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2HgAu_gen_8564_relaxed.cif,-0.6355655,Sr2HgAu_gen_8564,8.0,0.0
MatterGen-base,formula_SrLiCa2_gen_11059_relaxed.cif,-0.0021471418,-9.950474268639085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiCa2_gen_11059_relaxed.cif,0.0011894256,SrLiCa2_gen_11059,6.5,2.958039891549808
MatterGen-base,formula_Sr2Ge2BRh2_gen_5376_relaxed.cif,0.00082431734,-1.647717691078219e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Ge2BRh2_gen_5376_relaxed.cif,-0.6267295,Sr2Ge2BRh2_gen_5376,2.0,0.7559289460184544
MatterGen-base,formula_SmB2IrRu_gen_6217_relaxed.cif,-0.00058690086,-9.132494509349248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmB2IrRu_gen_6217_relaxed.cif,-0.65078306,SmB2IrRu_gen_6217,6.8,5.6
MatterGen-base,formula_SrIn4(Ag2Au3)3_gen_1599_relaxed.cif,0.00018210337,-0.2057943933369485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrIn4(Ag2Au3)3_gen_1599_relaxed.cif,-0.19924109,SrIn4(Ag2Au3)3_gen_1599,7.4,0.9695359714832659
MatterGen-base,formula_Sc6TlBi_gen_2615_relaxed.cif,-0.0014252216,-9.761833825141444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc6TlBi_gen_2615_relaxed.cif,-0.29359615,Sc6TlBi_gen_2615,12.0,0.0
MatterGen-base,formula_Sc3Co2Hg_gen_2234_relaxed.cif,-0.0009981394,4.04623297442184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3Co2Hg_gen_2234_relaxed.cif,-0.39618295,Sc3Co2Hg_gen_2234,7.333333333333333,2.7487370837451075
MatterGen-base,formula_Ta2CoBRu5_gen_5380_relaxed.cif,-0.0006615184,-2.19095483860897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2CoBRu5_gen_5380_relaxed.cif,-0.3353662,Ta2CoBRu5_gen_5380,4.0,4.546060565661952
MatterGen-base,formula_SiGePd5_gen_2925_relaxed.cif,0.00037192553,-1.1672170782349585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiGePd5_gen_2925_relaxed.cif,-0.5255323,SiGePd5_gen_2925,5.714285714285714,4.462999814803802
MatterGen-base,formula_SnF2_gen_245_relaxed.cif,1.0010382,-1.1176333639857594,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnF2_gen_245_relaxed.cif,-2.6149564,SnF2_gen_245,2.3333333333333335,1.885618083164127
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MatterGen-base,formula_SnPdCl6_gen_3563_relaxed.cif,1.0021042,-0.2418879914455737,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnPdCl6_gen_3563_relaxed.cif,-1.2070916,SnPdCl6_gen_3563,2.0,1.8027756377319946
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MatterGen-base,formula_Ta2RhAu_gen_1234_relaxed.cif,-0.0011537783,-0.7006070825087739,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2RhAu_gen_1234_relaxed.cif,-0.28417772,Ta2RhAu_gen_1234,12.0,0.0
MatterGen-base,formula_ScReSi_gen_420_relaxed.cif,-0.0006641783,-1.1669393682219638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScReSi_gen_420_relaxed.cif,-0.65591383,ScReSi_gen_420,7.0,1.4142135623730951
MatterGen-base,formula_Sm4CNO2_gen_10131_relaxed.cif,-0.0006598905,-1.3533949151220768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4CNO2_gen_10131_relaxed.cif,-2.0890863,Sm4CNO2_gen_10131,6.0,0.0
MatterGen-base,formula_SrZn2_gen_4513_relaxed.cif,-0.0025007315,-0.6591032634668205,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrZn2_gen_4513_relaxed.cif,-0.25369388,SrZn2_gen_4513,8.333333333333334,5.467073155618908
MatterGen-base,formula_SrLaAg2_gen_8483_relaxed.cif,-0.0011844635,-6.90011570053202e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLaAg2_gen_8483_relaxed.cif,-0.26050967,SrLaAg2_gen_8483,8.0,0.0
MatterGen-base,formula_Sm3Zn4Ga3_gen_1466_relaxed.cif,-0.00089694187,-0.0282619864232418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Zn4Ga3_gen_1466_relaxed.cif,-0.49465778,Sm3Zn4Ga3_gen_1466,6.0,3.7682887362833544
MatterGen-base,formula_SrLiAg_gen_10686_relaxed.cif,-0.0022160783,-1.3426663952535118,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiAg_gen_10686_relaxed.cif,-0.23248053,SrLiAg_gen_10686,6.0,4.242640687119285
MatterGen-base,formula_SrEuZn2_gen_1673_relaxed.cif,-0.001951173,-6.143834005982071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrEuZn2_gen_1673_relaxed.cif,-0.16157302,SrEuZn2_gen_1673,8.0,0.0
MatterGen-base,formula_Sr2EuMg_gen_3820_relaxed.cif,-0.0020426586,-8.31457534788476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2EuMg_gen_3820_relaxed.cif,-0.05177918,Sr2EuMg_gen_3820,7.0,3.3166247903554
MatterGen-base,formula_SiOs3_gen_64_relaxed.cif,-0.001789879,-0.1833359054865004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiOs3_gen_64_relaxed.cif,-0.15780367,SiOs3_gen_64,3.0,2.1213203435596424
MatterGen-base,formula_SrH6IrPd_gen_8695_relaxed.cif,0.038434505,-0.2108199016660819,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrH6IrPd_gen_8695_relaxed.cif,-0.4631992,SrH6IrPd_gen_8695,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_Ta3Nb3Si2_gen_316_relaxed.cif,0.001033105,-0.0283254381324267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta3Nb3Si2_gen_316_relaxed.cif,-0.42529938,Ta3Nb3Si2_gen_316,8.0625,1.197327753791751
MatterGen-base,formula_Sr(CdSn)2_gen_5250_relaxed.cif,0.0018039048,-9.74162994695306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(CdSn)2_gen_5250_relaxed.cif,-0.33745274,Sr(CdSn)2_gen_5250,6.8,4.621688003316537
MatterGen-base,formula_SnHg2_gen_8161_relaxed.cif,0.00010537729,-0.2007619500280141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnHg2_gen_8161_relaxed.cif,0.03181018,SnHg2_gen_8161,8.333333333333334,1.7950549357115013
MatterGen-base,formula_ScCu_gen_2676_relaxed.cif,-0.00017365813,-1.550367575071029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCu_gen_2676_relaxed.cif,-0.2733674,ScCu_gen_2676,8.0,1.0
MatterGen-base,formula_Sm2Dy3Ho4Er_gen_7119_relaxed.cif,-0.0007442981,-0.4799322311105267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Dy3Ho4Er_gen_7119_relaxed.cif,0.01784499,Sm2Dy3Ho4Er_gen_7119,12.0,0.0
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MatterGen-base,formula_ScCo12B6H_gen_1513_relaxed.cif,-0.001189433,-1.902190509234381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCo12B6H_gen_1513_relaxed.cif,-0.35564274,ScCo12B6H_gen_1513,4.25,1.9968725547715858
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MatterGen-base,formula_Sm3Pt2Rh_gen_11838_relaxed.cif,-0.0010547899,-0.3943219267078362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Pt2Rh_gen_11838_relaxed.cif,-1.0032315,Sm3Pt2Rh_gen_11838,8.0,0.0
MatterGen-base,formula_Sr2TlZn_gen_5086_relaxed.cif,-0.0015700161,-4.021839836758221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2TlZn_gen_5086_relaxed.cif,-0.31076813,Sr2TlZn_gen_5086,8.0,0.0
MatterGen-base,formula_SrCdGa2Au_gen_5331_relaxed.cif,-0.00013498962,-0.0506409698099636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCdGa2Au_gen_5331_relaxed.cif,-0.4888311,SrCdGa2Au_gen_5331,6.8,4.621688003316537
MatterGen-base,formula_Sm6Co2PtCl3_gen_1967_relaxed.cif,0.0006262362,-4.407389818174164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6Co2PtCl3_gen_1967_relaxed.cif,-1.2036859,Sm6Co2PtCl3_gen_1967,4.5,1.5
MatterGen-base,formula_Sc6Si2TeSe3_gen_916_relaxed.cif,-0.0012068897,-9.62342520754874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc6Si2TeSe3_gen_916_relaxed.cif,-1.4824705,Sc6Si2TeSe3_gen_916,6.0,0.0
MatterGen-base,formula_ScMnAl4_gen_11974_relaxed.cif,-0.00030091777,-0.0513964881968765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScMnAl4_gen_11974_relaxed.cif,-0.2646304,ScMnAl4_gen_11974,7.833333333333333,1.3437096247164249
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MatterGen-base,formula_Sm2Cd_gen_10732_relaxed.cif,-0.000447914,-0.8723757313420574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Cd_gen_10732_relaxed.cif,-0.199178,Sm2Cd_gen_10732,8.0,0.0
MatterGen-base,formula_Sm5Er7Mg2_gen_1657_relaxed.cif,-0.0003809668,-0.3913732827724627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5Er7Mg2_gen_1657_relaxed.cif,0.0043427944,Sm5Er7Mg2_gen_1657,12.0,0.0
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MatterGen-base,formula_SrAl4Co_gen_7396_relaxed.cif,-0.0006826669,-1.2884513584808946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrAl4Co_gen_7396_relaxed.cif,-0.40715653,SrAl4Co_gen_7396,5.166666666666667,3.2871804872193366
MatterGen-base,formula_SrTmPd2_gen_1772_relaxed.cif,-0.00015736744,-0.937919803839713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTmPd2_gen_1772_relaxed.cif,-0.7912631,SrTmPd2_gen_1772,8.0,0.0
MatterGen-base,formula_Sm2Y8In_gen_7019_relaxed.cif,-0.00039526448,-0.2698588359983756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Y8In_gen_7019_relaxed.cif,-0.07406506,Sm2Y8In_gen_7019,11.090909090909092,1.5640591394622958
MatterGen-base,formula_SrLi2InAg2_gen_8454_relaxed.cif,-0.0019598678,-6.401292844432542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi2InAg2_gen_8454_relaxed.cif,-0.30080047,SrLi2InAg2_gen_8454,8.0,2.0816659994661326
MatterGen-base,formula_SrGaAu3_gen_11550_relaxed.cif,0.0008267611,-0.1682719295061666,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrGaAu3_gen_11550_relaxed.cif,-0.5701506,SrGaAu3_gen_11550,5.2,5.5641710972974225
MatterGen-base,formula_Sc2ZnCu_gen_5884_relaxed.cif,-0.001225844,-9.928963926454009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2ZnCu_gen_5884_relaxed.cif,-0.3169881,Sc2ZnCu_gen_5884,8.0,0.0
MatterGen-base,formula_Ta2Tl3S6Cl_gen_7705_relaxed.cif,1.000465,-0.2883941119864499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2Tl3S6Cl_gen_7705_relaxed.cif,-1.200191,Ta2Tl3S6Cl_gen_7705,2.5,1.3844373104863459
MatterGen-base,formula_Sc2Tl5S3_gen_7199_relaxed.cif,1.0017886,-0.2235372554899728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2Tl5S3_gen_7199_relaxed.cif,-1.0317937,Sc2Tl5S3_gen_7199,3.8,1.6
MatterGen-base,formula_SeBr2_gen_241_relaxed.cif,0.9975585,-0.2172280576645264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SeBr2_gen_241_relaxed.cif,-0.53598213,SeBr2_gen_241,1.8333333333333333,0.9574271077563381
MatterGen-base,formula_Sm4AsPbSe2_gen_10825_relaxed.cif,-0.00068299845,-5.47299702476996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4AsPbSe2_gen_10825_relaxed.cif,-1.5525811,Sm4AsPbSe2_gen_10825,6.0,0.0
MatterGen-base,formula_SmDy2_gen_578_relaxed.cif,-0.00057636946,-0.3906064045974096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy2_gen_578_relaxed.cif,0.023637682,SmDy2_gen_578,12.0,0.0
MatterGen-base,formula_SmDy_gen_3918_relaxed.cif,-0.0007329546,-0.671583987573681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy_gen_3918_relaxed.cif,0.02356276,SmDy_gen_3918,12.0,0.0
MatterGen-base,formula_SmGaGe2_gen_4234_relaxed.cif,-0.00034629554,-1.857170463879356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmGaGe2_gen_4234_relaxed.cif,-0.46073171,SmGaGe2_gen_4234,12.0,0.0
MatterGen-base,formula_Sm8Te3P3Se2_gen_10277_relaxed.cif,-0.0004220456,-1.1678305948361213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm8Te3P3Se2_gen_10277_relaxed.cif,-1.7620741,Sm8Te3P3Se2_gen_10277,5.0,1.0
MatterGen-base,formula_Sm2Y5Mg_gen_7629_relaxed.cif,-0.0016239285,-1.6235901922576086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Y5Mg_gen_7629_relaxed.cif,0.008157119,Sm2Y5Mg_gen_7629,12.0,0.0
MatterGen-base,formula_Sm2CuRu_gen_7820_relaxed.cif,-0.00046614558,-4.94458742561209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2CuRu_gen_7820_relaxed.cif,-0.24479806,Sm2CuRu_gen_7820,5.75,1.6393596310755
MatterGen-base,formula_Ta3Ru_gen_10199_relaxed.cif,0.0012940913,-7.333904323137916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta3Ru_gen_10199_relaxed.cif,-0.24225512,Ta3Ru_gen_10199,8.0,0.0
MatterGen-base,formula_SnPtAu6_gen_968_relaxed.cif,0.0014441535,-6.93225100180269e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnPtAu6_gen_968_relaxed.cif,-0.05304554,SnPtAu6_gen_968,12.0,0.0
MatterGen-base,formula_SrCdPb2_gen_5485_relaxed.cif,-0.0017911941,-5.271529408710017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCdPb2_gen_5485_relaxed.cif,-0.35814533,SrCdPb2_gen_5485,12.0,0.0
MatterGen-base,formula_Sm3YS6_gen_5487_relaxed.cif,0.9987885,-1.5081815707995518e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3YS6_gen_5487_relaxed.cif,-2.3422444,Sm3YS6_gen_5487,4.8,0.9797958971132713
MatterGen-base,formula_Sm2Ho3Er5Tm2_gen_9233_relaxed.cif,-0.0006099418,-0.5254686464267312,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Ho3Er5Tm2_gen_9233_relaxed.cif,0.015233934,Sm2Ho3Er5Tm2_gen_9233,12.0,0.0
MatterGen-base,formula_Sm3I2O3_gen_2371_relaxed.cif,0.9988923,-0.3720327080352753,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3I2O3_gen_2371_relaxed.cif,-3.0507095,Sm3I2O3_gen_2371,3.5,0.8660254037844386
MatterGen-base,formula_Sc5Pd2Ru2O11_gen_1233_relaxed.cif,0.003027819,-0.0438481254705658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc5Pd2Ru2O11_gen_1233_relaxed.cif,-2.5965612,Sc5Pd2Ru2O11_gen_1233,3.7,0.9539392014169458
MatterGen-base,formula_Sm2Y3Ho2Tm5_gen_10092_relaxed.cif,-0.000985682,-0.3561390397253424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Y3Ho2Tm5_gen_10092_relaxed.cif,0.012521207,Sm2Y3Ho2Tm5_gen_10092,12.0,0.0
MatterGen-base,formula_Sr2Li4MgSn2_gen_11572_relaxed.cif,-0.0015064478,-1.1345914374353997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Li4MgSn2_gen_11572_relaxed.cif,-0.38402015,Sr2Li4MgSn2_gen_11572,5.333333333333333,1.5634719199411433
MatterGen-base,formula_SrZnInPt2_gen_11876_relaxed.cif,-0.0016334988,-0.0197290930155902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrZnInPt2_gen_11876_relaxed.cif,-0.70748365,SrZnInPt2_gen_11876,5.2,1.469693845669907
MatterGen-base,formula_SiHgAu2_gen_810_relaxed.cif,0.0016168058,-0.8273366716134399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiHgAu2_gen_810_relaxed.cif,-0.025171697,SiHgAu2_gen_810,4.5,1.5
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MatterGen-base,formula_SrPrIn2_gen_10879_relaxed.cif,-0.00059662387,-8.260632931487001e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrPrIn2_gen_10879_relaxed.cif,-0.4514048,SrPrIn2_gen_10879,8.0,0.0
MatterGen-base,formula_SrMg(CuSn)2_gen_10764_relaxed.cif,-0.00074578077,-5.4838838374067934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrMg(CuSn)2_gen_10764_relaxed.cif,-0.34405255,SrMg(CuSn)2_gen_10764,7.666666666666667,3.2998316455372216
MatterGen-base,formula_ScCdInHg_gen_8827_relaxed.cif,-0.0008786842,-0.9744882922042976,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCdInHg_gen_8827_relaxed.cif,-0.267488,ScCdInHg_gen_8827,8.0,0.0
MatterGen-base,formula_Sm2CdAg4Sn3_gen_3047_relaxed.cif,0.00016344711,-0.0080180862533042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2CdAg4Sn3_gen_3047_relaxed.cif,-0.34904355,Sm2CdAg4Sn3_gen_3047,6.0,3.03315017762062
MatterGen-base,formula_SrMnAgCl5_gen_1856_relaxed.cif,1.0022374,-0.4133691994723393,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrMnAgCl5_gen_1856_relaxed.cif,-1.7543201,SrMnAgCl5_gen_1856,3.125,1.6909686573085854
MatterGen-base,formula_Sm4OsBr5_gen_9169_relaxed.cif,1.0006675,-0.0550176487383297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4OsBr5_gen_9169_relaxed.cif,-1.6523027,Sm4OsBr5_gen_9169,3.0,1.3416407864998738
MatterGen-base,formula_Sr2LiCd_gen_1156_relaxed.cif,-0.0037023649,-0.0154327121904929,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2LiCd_gen_1156_relaxed.cif,-0.14854741,Sr2LiCd_gen_1156,5.0,3.0
MatterGen-base,formula_Ta2Cd2GaO9_gen_10480_relaxed.cif,0.99685526,-1.1475787009269152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta2Cd2GaO9_gen_10480_relaxed.cif,-2.524999,Ta2Cd2GaO9_gen_10480,2.7142857142857144,1.4846149779161804
MatterGen-base,formula_Sm2Cd7Hg5_gen_406_relaxed.cif,-0.0015548319,-0.2324667877878689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Cd7Hg5_gen_406_relaxed.cif,-0.22596362,Sm2Cd7Hg5_gen_406,6.857142857142857,2.559496123881274
MatterGen-base,formula_SrTl9Cd2_gen_9806_relaxed.cif,-0.0025928766,-0.3981307981109625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTl9Cd2_gen_9806_relaxed.cif,-0.09499355,SrTl9Cd2_gen_9806,8.166666666666666,3.7601713908928263
MatterGen-base,formula_SrTl2HgSe4_gen_11889_relaxed.cif,0.018437099,-0.9390640054363584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTl2HgSe4_gen_11889_relaxed.cif,-0.8759793,SrTl2HgSe4_gen_11889,3.5,1.8708286933869707
MatterGen-base,formula_SiAgF6_gen_4535_relaxed.cif,1.00016,-0.3194198206209785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiAgF6_gen_4535_relaxed.cif,-2.7192113,SiAgF6_gen_4535,2.0,1.8027756377319946
MatterGen-base,formula_Ta5Cr_gen_6780_relaxed.cif,0.002598185,-4.652922054545829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta5Cr_gen_6780_relaxed.cif,0.02425687,Ta5Cr_gen_6780,8.0,0.0
MatterGen-base,formula_SmMgPb_gen_795_relaxed.cif,-0.00027677044,-2.967170139643732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmMgPb_gen_795_relaxed.cif,-0.40775257,SmMgPb_gen_795,6.666666666666667,5.185449728701348
MatterGen-base,formula_SiNiRh_gen_7742_relaxed.cif,-4.220009e-05,-1.3296726329568708e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiNiRh_gen_7742_relaxed.cif,-0.52902263,SiNiRh_gen_7742,5.333333333333333,1.885618083164127
MatterGen-base,formula_SmErPd2_gen_4635_relaxed.cif,3.9115548e-05,-1.1669797991720168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmErPd2_gen_4635_relaxed.cif,-0.8645549,SmErPd2_gen_4635,8.0,0.0
MatterGen-base,formula_SrCa2LaCd4_gen_9059_relaxed.cif,-0.0013874136,3.193233735251879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa2LaCd4_gen_9059_relaxed.cif,-0.35190213,SrCa2LaCd4_gen_9059,8.0,0.0
MatterGen-base,formula_Sm4Rh3Au_gen_6176_relaxed.cif,-0.0011299998,-4.5236371237672884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4Rh3Au_gen_6176_relaxed.cif,-0.7384373,Sm4Rh3Au_gen_6176,8.0,0.0
MatterGen-base,formula_SrCdGa2_gen_5055_relaxed.cif,-0.0015752017,-1.2243595146640218e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCdGa2_gen_5055_relaxed.cif,-0.40841913,SrCdGa2_gen_5055,5.25,4.085033659592048
MatterGen-base,formula_SrY(GaPd)2_gen_5342_relaxed.cif,-0.00050378963,-0.5175171249671352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrY(GaPd)2_gen_5342_relaxed.cif,-0.80648816,SrY(GaPd)2_gen_5342,6.0,4.242640687119285
MatterGen-base,formula_Ta3Rh_gen_2123_relaxed.cif,-0.00060202926,-1.9425644463705616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta3Rh_gen_2123_relaxed.cif,-0.30556178,Ta3Rh_gen_2123,8.0,0.0
MatterGen-base,formula_Sr2PPd_gen_11765_relaxed.cif,-0.0002906695,-3.646621596606721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2PPd_gen_11765_relaxed.cif,-0.9405253,Sr2PPd_gen_11765,4.25,2.277608394786075
MatterGen-base,formula_Sc2TlPb_gen_9038_relaxed.cif,-0.00096804276,-0.0217894068525064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2TlPb_gen_9038_relaxed.cif,-0.35469425,Sc2TlPb_gen_9038,7.0,1.4142135623730951
MatterGen-base,formula_SrLiTb3Br8_gen_11662_relaxed.cif,-0.0023593158,-6.016575482575916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiTb3Br8_gen_11662_relaxed.cif,-1.7281506,SrLiTb3Br8_gen_11662,3.3846153846153846,1.9821690348807885
MatterGen-base,formula_SmEr2Zn_gen_6651_relaxed.cif,-0.0011885017,-9.478130967017154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmEr2Zn_gen_6651_relaxed.cif,-0.15995738,SmEr2Zn_gen_6651,7.0,3.3166247903554
MatterGen-base,formula_Sm6Sn2HSe3_gen_8536_relaxed.cif,0.0002728738,-0.0146214257351156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm6Sn2HSe3_gen_8536_relaxed.cif,-1.4098077,Sm6Sn2HSe3_gen_8536,4.5,1.9364916731037085
MatterGen-base,formula_Sr2CaZn3Pt4_gen_3350_relaxed.cif,-0.0007625744,-8.61422746402823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CaZn3Pt4_gen_3350_relaxed.cif,-0.7600416,Sr2CaZn3Pt4_gen_3350,6.8,2.925747767665559
MatterGen-base,formula_SrTl2Cd_gen_10976_relaxed.cif,-0.0015746392,-0.3210959875278946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrTl2Cd_gen_10976_relaxed.cif,-0.271774,SrTl2Cd_gen_10976,8.0,0.0
MatterGen-base,formula_Sr2TlBiS4_gen_2789_relaxed.cif,0.9983431,-0.1423481582273857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2TlBiS4_gen_2789_relaxed.cif,-1.5190656,Sr2TlBiS4_gen_2789,5.375,0.8569568250501305
MatterGen-base,formula_Ta5Mo_gen_1626_relaxed.cif,0.00087068975,-7.177703600901781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta5Mo_gen_1626_relaxed.cif,-0.07769432,Ta5Mo_gen_1626,8.0,0.0
MatterGen-base,formula_SmDy6In_gen_11224_relaxed.cif,-0.0007349998,-0.7032068328999649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy6In_gen_11224_relaxed.cif,-0.100769095,SmDy6In_gen_11224,12.0,0.0
MatterGen-base,formula_SmRhPb_gen_9929_relaxed.cif,0.0003156662,-0.1206903592769046,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmRhPb_gen_9929_relaxed.cif,-0.5818982,SmRhPb_gen_9929,6.0,2.8284271247461903
MatterGen-base,formula_Sr2CaCdO4_gen_5531_relaxed.cif,0.9999808,-1.768504717031912e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CaCdO4_gen_5531_relaxed.cif,-2.7296216,Sr2CaCdO4_gen_5531,6.0,0.0
MatterGen-base,formula_ScSnIr2_gen_5980_relaxed.cif,0.00057807565,-8.255863667071791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScSnIr2_gen_5980_relaxed.cif,-0.71506155,ScSnIr2_gen_5980,12.0,0.0
MatterGen-base,formula_Sn_gen_2464_relaxed.cif,0.0005377829,-4.741530416346879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn_gen_2464_relaxed.cif,0.073177114,Sn_gen_2464,12.0,0.0
MatterGen-base,formula_Sm3Zn2Ru_gen_3456_relaxed.cif,0.00012169406,-8.624857179281291e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Zn2Ru_gen_3456_relaxed.cif,-0.29385394,Sm3Zn2Ru_gen_3456,8.0,0.0
MatterGen-base,formula_Sm2Y2Pb2C_gen_3340_relaxed.cif,-5.7540834e-05,2.8793531486019312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Y2Pb2C_gen_3340_relaxed.cif,-0.5777802,Sm2Y2Pb2C_gen_3340,4.285714285714286,3.3685217493004562
MatterGen-base,formula_Ta4HC2N_gen_1731_relaxed.cif,-0.0012985617,-9.459563291885187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta4HC2N_gen_1731_relaxed.cif,-0.7378496,Ta4HC2N_gen_1731,6.0,0.0
MatterGen-base,formula_SmCdAu6_gen_1645_relaxed.cif,-0.00011385232,-0.917267357364672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmCdAu6_gen_1645_relaxed.cif,-0.39771003,SmCdAu6_gen_1645,12.0,0.0
MatterGen-base,formula_Sm3Ga3Ge2Pd_gen_10117_relaxed.cif,0.0003050454,-6.259867820150964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Ga3Ge2Pd_gen_10117_relaxed.cif,-0.7686093,Sm3Ga3Ge2Pd_gen_10117,6.666666666666667,1.699673171197595
MatterGen-base,formula_SrCdAgAu2_gen_7957_relaxed.cif,-0.0008027777,-5.43520203051047e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCdAgAu2_gen_7957_relaxed.cif,-0.4550106,SrCdAgAu2_gen_7957,6.8,1.469693845669907
MatterGen-base,formula_SnPb2Au_gen_10945_relaxed.cif,3.4682453e-06,-1.1087334453737308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnPb2Au_gen_10945_relaxed.cif,0.0038897693,SnPb2Au_gen_10945,8.0,0.0
MatterGen-base,formula_Sr2SbPt2_gen_11993_relaxed.cif,-0.0008020848,-1.6259904548219402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2SbPt2_gen_11993_relaxed.cif,-0.948369,Sr2SbPt2_gen_11993,4.8,2.9933259094191533
MatterGen-base,formula_Si2Rh3W_gen_7040_relaxed.cif,0.0008498505,-1.4453507404469903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si2Rh3W_gen_7040_relaxed.cif,-0.61665976,Si2Rh3W_gen_7040,5.333333333333333,2.748737083745107
MatterGen-base,formula_Sr2SbI_gen_10416_relaxed.cif,1.0003668,-0.0310625719169793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2SbI_gen_10416_relaxed.cif,-1.4902586,Sr2SbI_gen_10416,5.25,0.7216878364870323
MatterGen-base,formula_SrCa2Hg_gen_4068_relaxed.cif,-0.00096237287,-0.3925977194927877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa2Hg_gen_4068_relaxed.cif,-0.3079009,SrCa2Hg_gen_4068,4.0,2.449489742783178
MatterGen-base,formula_SmTmHgIr_gen_4520_relaxed.cif,-0.0006191991,-4.022597796644196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmTmHgIr_gen_4520_relaxed.cif,-0.5901023,SmTmHgIr_gen_4520,8.0,0.0
MatterGen-base,formula_SrLi7Sn3_gen_7020_relaxed.cif,-0.00062428415,-0.5845595508076613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLi7Sn3_gen_7020_relaxed.cif,-0.4379149,SrLi7Sn3_gen_7020,6.2727272727272725,1.6564424689353272
MatterGen-base,formula_Sr2Pb_gen_8452_relaxed.cif,-0.002478376,-0.764011301868217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Pb_gen_8452_relaxed.cif,-0.5078834,Sr2Pb_gen_8452,6.666666666666667,5.185449728701348
MatterGen-base,formula_Sm2GaSi_gen_9802_relaxed.cif,0.0004819408,-1.0438145617662193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2GaSi_gen_9802_relaxed.cif,-0.6663761,Sm2GaSi_gen_9802,4.5,2.5
MatterGen-base,formula_Sr(MgGa)2_gen_11699_relaxed.cif,0.0004773885,9.194545260606796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(MgGa)2_gen_11699_relaxed.cif,-0.3436548,Sr(MgGa)2_gen_11699,5.2,5.5641710972974225
MatterGen-base,formula_Sm4Sb3Te_gen_8063_relaxed.cif,-0.0002030246,3.769388984615268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4Sb3Te_gen_8063_relaxed.cif,-1.3482782,Sm4Sb3Te_gen_8063,6.0,0.0
MatterGen-base,formula_Sr2Mg_gen_5212_relaxed.cif,-0.0022347271,-1.1039552137548544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Mg_gen_5212_relaxed.cif,-0.035264432,Sr2Mg_gen_5212,3.0,1.4142135623730951
MatterGen-base,formula_Sr8LiHgAu_gen_5110_relaxed.cif,-0.00020853803,-0.007547920567388,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr8LiHgAu_gen_5110_relaxed.cif,-0.25584227,Sr8LiHgAu_gen_5110,4.7272727272727275,1.9582417480489107
MatterGen-base,formula_Sr6PtAu2N_gen_188_relaxed.cif,0.00071301684,-7.328219094650858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr6PtAu2N_gen_188_relaxed.cif,-0.7199141,Sr6PtAu2N_gen_188,3.0,2.449489742783178
MatterGen-base,formula_Sr8CrPbO10_gen_6299_relaxed.cif,0.9984726,-0.0706309603295105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr8CrPbO10_gen_6299_relaxed.cif,-2.77559,Sr8CrPbO10_gen_6299,4.5,1.8027756377319946
MatterGen-base,formula_SmNi4B_gen_10515_relaxed.cif,-0.0010317601,2.419144120490813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmNi4B_gen_10515_relaxed.cif,-0.433687,SmNi4B_gen_10515,5.0,4.358898943540674
MatterGen-base,formula_SrSm4Tl5_gen_758_relaxed.cif,-0.0010258779,-8.029073537333307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSm4Tl5_gen_758_relaxed.cif,-0.34832782,SrSm4Tl5_gen_758,8.4,1.2
MatterGen-base,formula_Sc3GaO_gen_9148_relaxed.cif,-0.0023395792,-1.1979910045840046e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3GaO_gen_9148_relaxed.cif,-1.6168561,Sc3GaO_gen_9148,4.6,3.6110940170535577
MatterGen-base,formula_SmDy2Sc_gen_8704_relaxed.cif,-0.001326289,-0.6259513393529258,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmDy2Sc_gen_8704_relaxed.cif,0.0114775,SmDy2Sc_gen_8704,12.0,0.0
MatterGen-base,formula_Sn2SbS4_gen_2297_relaxed.cif,0.99884546,-5.466919271799545,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn2SbS4_gen_2297_relaxed.cif,-0.6684401,Sn2SbS4_gen_2297,3.7142857142857144,1.1605769149479943
MatterGen-base,formula_Sn4Au7_gen_4467_relaxed.cif,0.0018436164,-0.0221675513648232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn4Au7_gen_4467_relaxed.cif,-0.09463903,Sn4Au7_gen_4467,7.636363636363637,1.2264306875665492
MatterGen-base,formula_Sr2Cu_gen_11366_relaxed.cif,-0.0010814816,-6.685759270233648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Cu_gen_11366_relaxed.cif,-0.100745186,Sr2Cu_gen_11366,2.6666666666666665,0.4714045207910317
MatterGen-base,formula_Sc3TlN_gen_6864_relaxed.cif,-0.002447471,-1.053691701951309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3TlN_gen_6864_relaxed.cif,-1.0923442,Sc3TlN_gen_6864,4.8,3.919183588453085
MatterGen-base,formula_Sc5AuC_gen_3734_relaxed.cif,-0.001672335,-1.3524527148012604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc5AuC_gen_3734_relaxed.cif,-0.49980012,Sc5AuC_gen_3734,2.5714285714285716,1.6781914463529615
MatterGen-base,formula_Sm4HSe9_gen_537_relaxed.cif,0.9993137,-0.2852804707022575,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4HSe9_gen_537_relaxed.cif,-1.4257169,Sm4HSe9_gen_537,2.5,2.1957751641341994
MatterGen-base,formula_Sc2TaNb_gen_4208_relaxed.cif,0.001350265,-0.8792586526685241,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2TaNb_gen_4208_relaxed.cif,0.030499786,Sc2TaNb_gen_4208,5.0,0.0
MatterGen-base,formula_SrCa2HgN_gen_3848_relaxed.cif,-0.0031716973,-0.8516778426928772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCa2HgN_gen_3848_relaxed.cif,-0.72721565,SrCa2HgN_gen_3848,4.8,3.919183588453085
MatterGen-base,formula_Sm5Y2Er7_gen_2491_relaxed.cif,-0.00073850155,-0.2002119188142635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm5Y2Er7_gen_2491_relaxed.cif,0.016125098,Sm5Y2Er7_gen_2491,12.0,0.0
MatterGen-base,formula_SrNdIn2_gen_2385_relaxed.cif,-0.0006934367,-5.383502210655295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrNdIn2_gen_2385_relaxed.cif,-0.46569186,SrNdIn2_gen_2385,8.5,0.5
MatterGen-base,formula_Sm2AlZn3Au4_gen_5525_relaxed.cif,-0.00020639226,-0.3461053277303815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2AlZn3Au4_gen_5525_relaxed.cif,-0.58782476,Sm2AlZn3Au4_gen_5525,6.0,3.03315017762062
MatterGen-base,formula_SmHoCdGa_gen_7391_relaxed.cif,-0.0008784309,-7.255052308100977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmHoCdGa_gen_7391_relaxed.cif,-0.44833118,SmHoCdGa_gen_7391,8.0,0.0
MatterGen-base,formula_Sr8LiTl2_gen_3441_relaxed.cif,-0.0014075413,-0.5618372321615854,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr8LiTl2_gen_3441_relaxed.cif,-0.1478745,Sr8LiTl2_gen_3441,3.272727272727273,1.9582417480489103
MatterGen-base,formula_Sc2IrRh_gen_5297_relaxed.cif,-0.00029402226,-8.506969773109259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc2IrRh_gen_5297_relaxed.cif,-1.0200553,Sc2IrRh_gen_5297,8.0,0.0
MatterGen-base,formula_Sm2YCuTe5_gen_4342_relaxed.cif,1.0003626,-0.0431723517033279,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2YCuTe5_gen_4342_relaxed.cif,-1.1777735,Sm2YCuTe5_gen_4342,4.444444444444445,2.543449587168799
MatterGen-base,formula_Sr2Pt3N2_gen_5298_relaxed.cif,0.00016226247,-2.4512032326711535e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2Pt3N2_gen_5298_relaxed.cif,-0.67638683,Sr2Pt3N2_gen_5298,2.2857142857142856,1.1605769149479943
MatterGen-base,formula_SrCdGa_gen_547_relaxed.cif,-0.0012938716,-0.0625803948861735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCdGa_gen_547_relaxed.cif,-0.42722777,SrCdGa_gen_547,6.333333333333333,4.027681991198191
MatterGen-base,formula_Sm2BiSb3Rh4_gen_5191_relaxed.cif,-0.0011860728,-0.4591711160842201,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2BiSb3Rh4_gen_5191_relaxed.cif,-0.74100053,Sm2BiSb3Rh4_gen_5191,6.8,4.621688003316537
MatterGen-base,formula_Sr4Li3ZnPd4_gen_7539_relaxed.cif,-0.0020582788,-8.72994853724688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr4Li3ZnPd4_gen_7539_relaxed.cif,-0.5053178,Sr4Li3ZnPd4_gen_7539,5.666666666666667,2.357022603955158
MatterGen-base,formula_Sm2Ge_gen_9597_relaxed.cif,-0.0007898398,-8.06323091615455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Ge_gen_9597_relaxed.cif,-0.6235498,Sm2Ge_gen_9597,2.8333333333333335,1.5723301886761005
MatterGen-base,formula_Si5Ag5Au_gen_8228_relaxed.cif,0.00053258985,-0.0644879474473928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Si5Ag5Au_gen_8228_relaxed.cif,0.20964113,Si5Ag5Au_gen_8228,4.636363636363637,2.7723546694503467
MatterGen-base,formula_Sm2SiIr2_gen_4860_relaxed.cif,0.00080939755,-7.381915415855211e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2SiIr2_gen_4860_relaxed.cif,-0.8965951,Sm2SiIr2_gen_4860,4.4,2.244994432064365
MatterGen-base,formula_Sn5PbSe8_gen_7855_relaxed.cif,0.99904203,-0.030353676591026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn5PbSe8_gen_7855_relaxed.cif,-0.5423688,Sn5PbSe8_gen_7855,4.214285714285714,1.2058530725810093
MatterGen-base,formula_SiAs3_gen_5646_relaxed.cif,-0.0006184578,-0.0475788367770533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SiAs3_gen_5646_relaxed.cif,0.13015297,SiAs3_gen_5646,3.0,0.0
MatterGen-base,formula_ScIr2Pb_gen_3158_relaxed.cif,0.0007071495,-1.1350600727153477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScIr2Pb_gen_3158_relaxed.cif,-0.38026184,ScIr2Pb_gen_3158,9.5,0.5
MatterGen-base,formula_ScZnAu_gen_5414_relaxed.cif,-0.00016084313,-6.97263346838174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScZnAu_gen_5414_relaxed.cif,-0.6311036,ScZnAu_gen_5414,6.666666666666667,5.185449728701348
MatterGen-base,formula_Sr2AuCl_gen_8267_relaxed.cif,-0.00032380223,-0.2639448051529462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2AuCl_gen_8267_relaxed.cif,-1.568084,Sr2AuCl_gen_8267,6.0,0.0
MatterGen-base,formula_Sm2(Ho3Sc)3_gen_3242_relaxed.cif,-0.0014666542,-0.2644194904345334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2(Ho3Sc)3_gen_3242_relaxed.cif,0.007725939,Sm2(Ho3Sc)3_gen_3242,12.0,0.0
MatterGen-base,formula_SnH2PbBr8_gen_10271_relaxed.cif,1.0000191,-0.3218428369117713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnH2PbBr8_gen_10271_relaxed.cif,-1.0162476,SnH2PbBr8_gen_10271,2.0,1.8257418583505538
MatterGen-base,formula_Sc8Zn2Cd_gen_6135_relaxed.cif,-0.0019807927,-0.2005464251609265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc8Zn2Cd_gen_6135_relaxed.cif,-0.15368935,Sc8Zn2Cd_gen_6135,5.090909090909091,1.378704626191191
MatterGen-base,formula_SmBeRh3_gen_1131_relaxed.cif,-0.001635164,-2.0426313281857482e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmBeRh3_gen_1131_relaxed.cif,-0.68999493,SmBeRh3_gen_1131,4.8,3.919183588453085
MatterGen-base,formula_Sm3TmSnC2_gen_4364_relaxed.cif,-0.00025729835,-1.3594469244771086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3TmSnC2_gen_4364_relaxed.cif,-0.3653741,Sm3TmSnC2_gen_4364,2.4285714285714284,1.498298354528788
MatterGen-base,formula_Sm2TeH_gen_10851_relaxed.cif,0.9974673,-2.333908333887766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2TeH_gen_10851_relaxed.cif,-1.1438395,Sm2TeH_gen_10851,4.5,3.278719262151
MatterGen-base,formula_ScAu_gen_2078_relaxed.cif,-0.00025713444,-3.7101934021354484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScAu_gen_2078_relaxed.cif,-0.8168527,ScAu_gen_2078,8.0,0.0
MatterGen-base,formula_SrLiYAu_gen_1515_relaxed.cif,-0.002453275,-7.089031876048608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrLiYAu_gen_1515_relaxed.cif,-0.39151466,SrLiYAu_gen_1515,8.0,0.0
MatterGen-base,formula_Sm3P3HO13_gen_2442_relaxed.cif,0.999825,-0.0728481553664194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3P3HO13_gen_2442_relaxed.cif,-3.1422272,Sm3P3HO13_gen_2442,2.1,1.8411952639521967
MatterGen-base,formula_Sm3Dy7Tl_gen_2229_relaxed.cif,-0.00047541037,-0.2093604123193672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Dy7Tl_gen_2229_relaxed.cif,-0.032450497,Sm3Dy7Tl_gen_2229,7.090909090909091,2.5028908905338554
MatterGen-base,formula_Sr(PdPb)2_gen_2575_relaxed.cif,-0.00045110285,-6.198930178410726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr(PdPb)2_gen_2575_relaxed.cif,-0.47888193,Sr(PdPb)2_gen_2575,4.4,1.4966629547095764
MatterGen-base,formula_Sm2SiC_gen_1037_relaxed.cif,-0.00042125583,-0.0630595902268738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2SiC_gen_1037_relaxed.cif,-0.51160765,Sm2SiC_gen_1037,1.75,0.9682458365518543
MatterGen-base,formula_Sm4Dy3Y_gen_8108_relaxed.cif,-0.0009415187,-0.176874776442901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm4Dy3Y_gen_8108_relaxed.cif,0.022078201,Sm4Dy3Y_gen_8108,12.0,0.0
MatterGen-base,formula_Sn4Bi7Au_gen_4939_relaxed.cif,0.0010634065,-0.4559921435491696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sn4Bi7Au_gen_4939_relaxed.cif,-0.088343486,Sn4Bi7Au_gen_4939,4.166666666666667,2.266911751455907
MatterGen-base,formula_Sr2CaPr_gen_9897_relaxed.cif,-0.0025063455,-6.237887248260871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2CaPr_gen_9897_relaxed.cif,0.13064659,Sr2CaPr_gen_9897,12.0,0.0
MatterGen-base,formula_Sc7PBr12_gen_9198_relaxed.cif,0.9999242,-8.985100113804607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc7PBr12_gen_9198_relaxed.cif,-1.8804358,Sc7PBr12_gen_9198,3.0,1.0954451150103321
MatterGen-base,formula_ScMn3B2_gen_11706_relaxed.cif,-0.003563039,-2.418109880504895e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScMn3B2_gen_11706_relaxed.cif,-0.4565812,ScMn3B2_gen_11706,7.333333333333333,5.734883511361751
MatterGen-base,formula_Sc3Se_gen_8280_relaxed.cif,-0.0012438074,-0.0353922286611056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc3Se_gen_8280_relaxed.cif,-0.9199263,Sc3Se_gen_8280,6.0,3.6742346141747673
MatterGen-base,formula_Sm2DyHo_gen_4601_relaxed.cif,-0.0006457567,-0.7088871768107082,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2DyHo_gen_4601_relaxed.cif,0.023293167,Sm2DyHo_gen_4601,12.0,0.0
MatterGen-base,formula_Sm2Ho5TmTl4_gen_4475_relaxed.cif,5.1427633e-05,-3.870164882677529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Ho5TmTl4_gen_4475_relaxed.cif,-0.2881745,Sm2Ho5TmTl4_gen_4475,6.666666666666667,2.3921166824012206
MatterGen-base,formula_Sm2Hf2O7_gen_2586_relaxed.cif,0.9990784,-2.056855570279155e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2Hf2O7_gen_2586_relaxed.cif,-3.8920944,Sm2Hf2O7_gen_2586,2.5454545454545454,1.9708621262435273
MatterGen-base,formula_Sr2LiLaH11Pd3_gen_9649_relaxed.cif,-7.1823597e-06,-3.711131263515696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2LiLaH11Pd3_gen_9649_relaxed.cif,-0.54784113,Sr2LiLaH11Pd3_gen_9649,3.2222222222222223,2.719386277893426
MatterGen-base,formula_Sr3Tb3TmSe8_gen_6036_relaxed.cif,1.0000813,-1.1266348166550553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3Tb3TmSe8_gen_6036_relaxed.cif,-2.2055697,Sr3Tb3TmSe8_gen_6036,5.6,0.4898979485566356
MatterGen-base,formula_ScCu4_gen_6168_relaxed.cif,0.00033085793,-1.6594233235267706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_ScCu4_gen_6168_relaxed.cif,-0.1314604,ScCu4_gen_6168,6.8,1.469693845669907
MatterGen-base,formula_Sr8ZnIn2_gen_522_relaxed.cif,-0.0030339286,-6.928432022986433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr8ZnIn2_gen_522_relaxed.cif,-0.2233247,Sr8ZnIn2_gen_522,4.0,2.256304299271065
MatterGen-base,formula_SnBiPb5SBr4_gen_5431_relaxed.cif,0.9980854,-1.01886607318636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnBiPb5SBr4_gen_5431_relaxed.cif,-0.7465757,SnBiPb5SBr4_gen_5431,4.5,1.5
MatterGen-base,formula_Sm3Al8Cd_gen_11830_relaxed.cif,0.00089582056,-0.0601982744757137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm3Al8Cd_gen_11830_relaxed.cif,-0.42123014,Sm3Al8Cd_gen_11830,9.083333333333334,4.424521317486096
MatterGen-base,formula_SrCuSi2Pd_gen_8992_relaxed.cif,0.0007499531,-0.0838581579047349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrCuSi2Pd_gen_8992_relaxed.cif,-0.5875723,SrCuSi2Pd_gen_8992,6.8,4.621688003316537
MatterGen-base,formula_SnBiAs_gen_9040_relaxed.cif,0.00075308233,-3.777489833764791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SnBiAs_gen_9040_relaxed.cif,-0.048753574,SnBiAs_gen_9040,6.0,0.0
MatterGen-base,formula_Sr2HoIr2_gen_3537_relaxed.cif,-0.00018488616,-0.0300474876854355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr2HoIr2_gen_3537_relaxed.cif,-0.534649,Sr2HoIr2_gen_3537,3.4,1.9595917942265424
MatterGen-base,formula_SmGe2IrPd_gen_9596_relaxed.cif,0.0004868433,-0.110042907764698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmGe2IrPd_gen_9596_relaxed.cif,-0.78336763,SmGe2IrPd_gen_9596,6.8,4.621688003316537
MatterGen-base,formula_Ta(VSi)2_gen_4452_relaxed.cif,-1.7151237e-05,-1.3737354929009817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Ta(VSi)2_gen_4452_relaxed.cif,-0.59091413,Ta(VSi)2_gen_4452,6.8,1.9390719429665317
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MatterGen-base,formula_SmGa2_gen_8855_relaxed.cif,-0.00033230707,-8.303283936912953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SmGa2_gen_8855_relaxed.cif,-0.6203263,SmGa2_gen_8855,6.0,4.242640687119285
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MatterGen-base,formula_SrSi3Ni_gen_6518_relaxed.cif,6.1661005e-05,-0.2235184895173103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_SrSi3Ni_gen_6518_relaxed.cif,-0.42956522,SrSi3Ni_gen_6518,6.0,5.176871642217914
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MatterGen-base,formula_Sc5In7_gen_5164_relaxed.cif,-0.00066868216,-1.0911403053141489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sc5In7_gen_5164_relaxed.cif,-0.3982405,Sc5In7_gen_5164,11.833333333333334,0.5527707983925667
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MatterGen-base,formula_Sr3AsI6_gen_10582_relaxed.cif,1.001051,-0.03829970918621,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sr3AsI6_gen_10582_relaxed.cif,-1.5618815,Sr3AsI6_gen_10582,3.4,1.7435595774162693
MatterGen-base,formula_Sm2H6IrRu_gen_8995_relaxed.cif,0.99729264,-0.1039295397341822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part0/formula_Sm2H6IrRu_gen_8995_relaxed.cif,-0.6404204,Sm2H6IrRu_gen_8995,2.8,1.98997487421324
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MatterGen-base,formula_Zr2MnPt_gen_4662_relaxed.cif,-0.00032600388,-6.752282616666312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr2MnPt_gen_4662_relaxed.cif,-0.622368,Zr2MnPt_gen_4662,8.0,0.0
MatterGen-base,formula_Zn10Ga9_gen_2847_relaxed.cif,-0.0002374202,-7.332043509887283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zn10Ga9_gen_2847_relaxed.cif,0.045201436,Zn10Ga9_gen_2847,7.315789473684211,1.172160918490531
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MatterGen-base,formula_ZnCdGa_gen_10153_relaxed.cif,-9.011477e-06,-0.3984482319566453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnCdGa_gen_10153_relaxed.cif,-0.017422572,ZnCdGa_gen_10153,5.333333333333333,0.4714045207910317
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MatterGen-base,formula_TlSeO4_gen_9249_relaxed.cif,1.000462,-2.021028110628289,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TlSeO4_gen_9249_relaxed.cif,-1.1931714,TlSeO4_gen_9249,1.6666666666666667,1.1055415967851332
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MatterGen-base,formula_TmH2Rh_gen_10812_relaxed.cif,0.00023427233,-0.6929455364820927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TmH2Rh_gen_10812_relaxed.cif,-0.75891256,TmH2Rh_gen_10812,4.0,2.449489742783178
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MatterGen-base,formula_Zr6InPt_gen_1592_relaxed.cif,-0.00079930946,-9.90198274457851e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr6InPt_gen_1592_relaxed.cif,-0.41120178,Zr6InPt_gen_1592,4.5,4.330127018922194
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MatterGen-base,formula_YMnBr_gen_4081_relaxed.cif,-0.0009458102,-3.2214072975592845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YMnBr_gen_4081_relaxed.cif,-1.1005706,YMnBr_gen_4081,5.0,2.8284271247461903
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MatterGen-base,formula_Y2ScCd3_gen_7878_relaxed.cif,-0.0016002022,-7.314809193901744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2ScCd3_gen_7878_relaxed.cif,-0.33108103,Y2ScCd3_gen_7878,8.333333333333334,0.4714045207910317
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MatterGen-base,formula_ZrTiFeCo_gen_8392_relaxed.cif,-0.0009463504,-1.3493257614682433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZrTiFeCo_gen_8392_relaxed.cif,-0.29845053,ZrTiFeCo_gen_8392,8.0,0.0
MatterGen-base,formula_Y3(HoTl)2_gen_10665_relaxed.cif,-0.00064982474,-4.739323190401171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y3(HoTl)2_gen_10665_relaxed.cif,-0.27714965,Y3(HoTl)2_gen_10665,6.285714285714286,1.979486637221574
MatterGen-base,formula_Tm2PSe_gen_5125_relaxed.cif,-0.00079646334,-1.1372229112232025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm2PSe_gen_5125_relaxed.cif,-1.8451113,Tm2PSe_gen_5125,6.0,0.0
MatterGen-base,formula_ZnCuH8PdRh_gen_7613_relaxed.cif,0.9926691,-0.0298911737804234,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnCuH8PdRh_gen_7613_relaxed.cif,-0.11657642,ZnCuH8PdRh_gen_7613,2.75,1.299038105676658
MatterGen-base,formula_Y2Al2Cu_gen_9672_relaxed.cif,0.00068279356,-1.2754185686293893e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2Al2Cu_gen_9672_relaxed.cif,-0.43454808,Y2Al2Cu_gen_9672,4.6,2.5768197453450252
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MatterGen-base,formula_VAgS3_gen_7559_relaxed.cif,1.0005776,-0.5924808776585799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_VAgS3_gen_7559_relaxed.cif,-0.83546126,VAgS3_gen_7559,2.6,1.624807680927192
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MatterGen-base,formula_Zn3Ga4Rh3_gen_3186_relaxed.cif,0.0004069917,-0.2494395646325528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zn3Ga4Rh3_gen_3186_relaxed.cif,-0.4417328,Zn3Ga4Rh3_gen_3186,8.1,1.6401219466856727
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MatterGen-base,formula_YBePdPt2_gen_3640_relaxed.cif,-0.0011463687,-1.1337120051550437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YBePdPt2_gen_3640_relaxed.cif,-0.9260373,YBePdPt2_gen_3640,4.0,3.286335345030997
MatterGen-base,formula_ZnCrH5_gen_1933_relaxed.cif,0.9955493,-0.2048939785235962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnCrH5_gen_1933_relaxed.cif,-0.101026416,ZnCrH5_gen_1933,2.642857142857143,1.6303874586447609
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MatterGen-base,formula_Y2InAu2_gen_11525_relaxed.cif,9.498745e-05,-6.16019875202102e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2InAu2_gen_11525_relaxed.cif,-0.8300195,Y2InAu2_gen_11525,6.8,1.9390719429665317
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MatterGen-base,formula_TlHgCl3_gen_4514_relaxed.cif,1.001084,-0.8520831139434437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TlHgCl3_gen_4514_relaxed.cif,-1.1191188,TlHgCl3_gen_4514,2.4,1.624807680927192
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MatterGen-base,formula_ZnRu2_gen_11880_relaxed.cif,-0.0005529076,-7.962452305867445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnRu2_gen_11880_relaxed.cif,-0.012673795,ZnRu2_gen_11880,11.666666666666666,0.4714045207910317
MatterGen-base,formula_V4SbO10_gen_2093_relaxed.cif,0.99475515,-0.1527310712724299,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_V4SbO10_gen_2093_relaxed.cif,-2.3328896,V4SbO10_gen_2093,2.8666666666666667,1.359738536958076
MatterGen-base,formula_Zr2VCo_gen_7158_relaxed.cif,-0.00032661483,-9.193362111088401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr2VCo_gen_7158_relaxed.cif,-0.01848565,Zr2VCo_gen_7158,8.0,0.0
MatterGen-base,formula_TlSn(SO4)2_gen_8257_relaxed.cif,0.9907743,-6.334950613194351,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TlSn(SO4)2_gen_8257_relaxed.cif,-1.8571537,TlSn(SO4)2_gen_8257,2.3333333333333335,1.9720265943665387
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MatterGen-base,formula_ZnBr3_gen_11217_relaxed.cif,0.9971274,-0.0347600499254917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnBr3_gen_11217_relaxed.cif,-0.96075225,ZnBr3_gen_11217,2.25,1.0897247358851685
MatterGen-base,formula_Zr5MoOsRu3_gen_3701_relaxed.cif,0.00035024807,-4.0714663416914175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr5MoOsRu3_gen_3701_relaxed.cif,-0.5128815,Zr5MoOsRu3_gen_3701,8.0,0.0
MatterGen-base,formula_Y2ZnPt2_gen_9613_relaxed.cif,-0.0008677989,-5.3896046838714643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2ZnPt2_gen_9613_relaxed.cif,-1.0558072,Y2ZnPt2_gen_9613,5.2,0.7483314773547882
MatterGen-base,formula_Tm3Pt7_gen_4447_relaxed.cif,-0.0010645501,-7.061236515325577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm3Pt7_gen_4447_relaxed.cif,-1.1399863,Tm3Pt7_gen_4447,10.0,1.0
MatterGen-base,formula_Y(CdNi2)4_gen_11919_relaxed.cif,0.00027913973,-9.085217770355877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y(CdNi2)4_gen_11919_relaxed.cif,-0.13999712,Y(CdNi2)4_gen_11919,8.0,2.0
MatterGen-base,formula_ZnHF4_gen_9056_relaxed.cif,0.9990939,-1.4836426227950408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnHF4_gen_9056_relaxed.cif,-2.0504549,ZnHF4_gen_9056,2.0,1.4719601443879744
MatterGen-base,formula_YHoPb2_gen_1395_relaxed.cif,-0.0004115589,-0.0210733825507946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YHoPb2_gen_1395_relaxed.cif,-0.5287838,YHoPb2_gen_1395,4.0,0.0
MatterGen-base,formula_Zr3Ti(NbN3)2_gen_9972_relaxed.cif,-0.0002934523,-1.878008719457184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr3Ti(NbN3)2_gen_9972_relaxed.cif,-1.6594427,Zr3Ti(NbN3)2_gen_9972,6.0,0.0
MatterGen-base,formula_Zr2AlNi2_gen_1461_relaxed.cif,0.00061671436,-7.707254200590179e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr2AlNi2_gen_1461_relaxed.cif,-0.563727,Zr2AlNi2_gen_1461,6.0,1.0954451150103321
MatterGen-base,formula_YSn5_gen_1471_relaxed.cif,0.0007631816,-0.4750469110502697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YSn5_gen_1471_relaxed.cif,-0.29015166,YSn5_gen_1471,10.0,1.632993161855452
MatterGen-base,formula_TmZrCoNi_gen_10850_relaxed.cif,-0.0009292066,-0.6421324473385981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TmZrCoNi_gen_10850_relaxed.cif,-0.3819945,TmZrCoNi_gen_10850,8.5,0.5
MatterGen-base,formula_ZrScVFe16_gen_5373_relaxed.cif,-0.001391653,-9.358891581237266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZrScVFe16_gen_5373_relaxed.cif,-0.11323063,ZrScVFe16_gen_5373,8.052631578947368,2.6452277627640135
MatterGen-base,formula_TmGaCu_gen_10287_relaxed.cif,-0.0013179928,-1.611919521551568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TmGaCu_gen_10287_relaxed.cif,-0.50846267,TmGaCu_gen_10287,6.0,4.242640687119285
MatterGen-base,formula_Yb2CuIrO6_gen_407_relaxed.cif,-0.0028295591,-2.163075151958824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Yb2CuIrO6_gen_407_relaxed.cif,-2.2106388,Yb2CuIrO6_gen_407,3.0,1.7320508075688772
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MatterGen-base,formula_VHg2WO8_gen_2087_relaxed.cif,0.9990647,-0.622748040188294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_VHg2WO8_gen_2087_relaxed.cif,-1.6114837,VHg2WO8_gen_2087,2.1666666666666665,1.21335164821342
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MatterGen-base,formula_YAuSe2_gen_63_relaxed.cif,1.0004044,-0.1739484525808458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YAuSe2_gen_63_relaxed.cif,-1.310146,YAuSe2_gen_63,2.5,2.0615528128088303
MatterGen-base,formula_YBrO4F_gen_9206_relaxed.cif,1.0028929,-0.7480742819366313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YBrO4F_gen_9206_relaxed.cif,-1.8816735,YBrO4F_gen_9206,1.6428571428571428,0.8949974347244049
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MatterGen-base,formula_ZrScIrOs_gen_10982_relaxed.cif,0.00031266361,-1.1665308331174353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZrScIrOs_gen_10982_relaxed.cif,-0.73597276,ZrScIrOs_gen_10982,8.0,0.0
MatterGen-base,formula_Y2TmAlTl_gen_3410_relaxed.cif,7.241964e-05,-0.701623866213416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2TmAlTl_gen_3410_relaxed.cif,-0.32760692,Y2TmAlTl_gen_3410,4.2,1.32664991614216
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MatterGen-base,formula_TlSn(PbCl4)2_gen_11202_relaxed.cif,0.9999367,-5.180175966660519,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TlSn(PbCl4)2_gen_11202_relaxed.cif,-1.4139116,TlSn(PbCl4)2_gen_11202,2.8333333333333335,2.266911751455907
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MatterGen-base,formula_WCl8_gen_5089_relaxed.cif,1.0001322,-0.1996372521048114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_WCl8_gen_5089_relaxed.cif,-1.1697193,WCl8_gen_5089,1.5555555555555556,1.5713484026367723
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MatterGen-base,formula_ZrCl_gen_4504_relaxed.cif,0.0018476658,-0.0776956231809563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZrCl_gen_4504_relaxed.cif,-1.556023,ZrCl_gen_4504,2.857142857142857,0.5150787536377127
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MatterGen-base,formula_Y3Ga4GeOs_gen_8142_relaxed.cif,-0.0007058047,-1.0722795139707138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y3Ga4GeOs_gen_8142_relaxed.cif,-0.654652,Y3Ga4GeOs_gen_8142,6.666666666666667,1.699673171197595
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MatterGen-base,formula_Tm3Ga2Ag7_gen_10198_relaxed.cif,-0.0008746311,-0.3911210356300674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm3Ga2Ag7_gen_10198_relaxed.cif,-0.34096697,Tm3Ga2Ag7_gen_10198,7.0,4.96655480858378
MatterGen-base,formula_Tm8ZnAs3Se4_gen_6883_relaxed.cif,-0.00016954914,-4.1139633348005566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm8ZnAs3Se4_gen_6883_relaxed.cif,-1.6249462,Tm8ZnAs3Se4_gen_6883,6.0,0.0
MatterGen-base,formula_Zr3HgPt2_gen_8928_relaxed.cif,-0.00086690485,-0.0087023328116103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr3HgPt2_gen_8928_relaxed.cif,-0.7381786,Zr3HgPt2_gen_8928,4.333333333333333,1.3743685418725535
MatterGen-base,formula_Zr5(NbH4)3_gen_9247_relaxed.cif,-0.00052475557,-2.17893023301664e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr5(NbH4)3_gen_9247_relaxed.cif,-0.45022708,Zr5(NbH4)3_gen_9247,5.15,1.107925990308017
MatterGen-base,formula_Y2MgNi9_gen_1716_relaxed.cif,0.00015714392,-1.2502442953457204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2MgNi9_gen_1716_relaxed.cif,-0.31752124,Y2MgNi9_gen_1716,7.0,1.0
MatterGen-base,formula_ZnFe2Si_gen_1825_relaxed.cif,-0.00044534355,7.951316882227664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnFe2Si_gen_1825_relaxed.cif,-0.17742397,ZnFe2Si_gen_1825,8.0,0.0
MatterGen-base,formula_TlZnHg2_gen_6_relaxed.cif,-0.0012192577,-0.5603165827208119,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TlZnHg2_gen_6_relaxed.cif,0.010016546,TlZnHg2_gen_6,5.0,2.1213203435596424
MatterGen-base,formula_YGaI4_gen_9715_relaxed.cif,0.9998679,2.510529922649212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YGaI4_gen_9715_relaxed.cif,-1.3565409,YGaI4_gen_9715,4.0,1.4142135623730951
MatterGen-base,formula_Yb(BRu)2_gen_4850_relaxed.cif,-0.0012501925,-0.2705715149301012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Yb(BRu)2_gen_4850_relaxed.cif,-0.48945504,Yb(BRu)2_gen_4850,5.2,2.4000000000000004
MatterGen-base,formula_ZrTl2(AgTe2)2_gen_170_relaxed.cif,1.0008686,-5.944887345546893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZrTl2(AgTe2)2_gen_170_relaxed.cif,-0.6207547,ZrTl2(AgTe2)2_gen_170,5.111111111111111,1.5234788000891208
MatterGen-base,formula_TlHg2_gen_6190_relaxed.cif,-0.0011794418,-5.206442019274264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TlHg2_gen_6190_relaxed.cif,-0.0827771,TlHg2_gen_6190,6.0,0.816496580927726
MatterGen-base,formula_Zr2OsPb_gen_620_relaxed.cif,-0.00029512495,-1.360445958563383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr2OsPb_gen_620_relaxed.cif,-0.35098252,Zr2OsPb_gen_620,7.0,3.3166247903554
MatterGen-base,formula_ZnAg7Pd2_gen_9517_relaxed.cif,0.00075905025,-6.677895439118529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnAg7Pd2_gen_9517_relaxed.cif,-0.06773481,ZnAg7Pd2_gen_9517,10.6,2.3748684174075834
MatterGen-base,formula_V4Ni3Ge5_gen_10115_relaxed.cif,-0.00045139715,-0.0108734097494114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_V4Ni3Ge5_gen_10115_relaxed.cif,-0.3088852,V4Ni3Ge5_gen_10115,5.25,1.8763883748662837
MatterGen-base,formula_Zr4Se3Br13_gen_2933_relaxed.cif,0.99866664,-0.0332700700163136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr4Se3Br13_gen_2933_relaxed.cif,-1.6854845,Zr4Se3Br13_gen_2933,1.8,1.2083045973594573
MatterGen-base,formula_TmCdPd4_gen_136_relaxed.cif,0.000104714185,-0.912697551800783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TmCdPd4_gen_136_relaxed.cif,-0.66252875,TmCdPd4_gen_136,9.333333333333334,4.714045207910316
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MatterGen-base,formula_YbMg3_gen_8084_relaxed.cif,0.00016573071,-7.819357702639453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YbMg3_gen_8084_relaxed.cif,-0.028523669,YbMg3_gen_8084,12.0,0.0
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MatterGen-base,formula_Tm2Cd(OsO4)3_gen_7675_relaxed.cif,-0.001317326,-4.642041582421203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm2Cd(OsO4)3_gen_7675_relaxed.cif,-2.1886542,Tm2Cd(OsO4)3_gen_7675,2.888888888888889,1.5947444549341472
MatterGen-base,formula_Y2CuPb_gen_4473_relaxed.cif,-0.001472868,-0.5950548823589635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2CuPb_gen_4473_relaxed.cif,-0.42190284,Y2CuPb_gen_4473,8.0,0.0
MatterGen-base,formula_Y2Ga3Si_gen_7576_relaxed.cif,1.1280179e-05,-1.7090853180674597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2Ga3Si_gen_7576_relaxed.cif,-0.663427,Y2Ga3Si_gen_7576,5.5,3.640054944640259
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MatterGen-base,formula_ZnAg3_gen_5258_relaxed.cif,0.00040455908,-7.70651399124723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnAg3_gen_5258_relaxed.cif,-0.015357837,ZnAg3_gen_5258,12.0,0.0
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MatterGen-base,formula_ZrFePd2_gen_7880_relaxed.cif,-9.853393e-06,-1.8976939753407096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZrFePd2_gen_7880_relaxed.cif,-0.44229987,ZrFePd2_gen_7880,10.0,0.0
MatterGen-base,formula_YRh3C_gen_11418_relaxed.cif,-0.001428511,-1.3192948085486142e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YRh3C_gen_11418_relaxed.cif,-0.47890732,YRh3C_gen_11418,4.8,3.919183588453085
MatterGen-base,formula_Zr(TiS2)2_gen_3988_relaxed.cif,0.0010522678,-1.926124753313104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr(TiS2)2_gen_3988_relaxed.cif,-1.7985755,Zr(TiS2)2_gen_3988,5.142857142857143,0.9897433186107869
MatterGen-base,formula_VFe3_gen_2733_relaxed.cif,-0.0015825406,-1.3164135622666628e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_VFe3_gen_2733_relaxed.cif,-0.071966164,VFe3_gen_2733,8.0,0.0
MatterGen-base,formula_Zr4BiC2_gen_7196_relaxed.cif,-0.00021488965,-1.0276807541415485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr4BiC2_gen_7196_relaxed.cif,-0.7117648,Zr4BiC2_gen_7196,5.142857142857143,3.0904725218262765
MatterGen-base,formula_Zr5Sc4Ti_gen_3983_relaxed.cif,-0.00038203597,-0.6251270065089615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr5Sc4Ti_gen_3983_relaxed.cif,0.007797003,Zr5Sc4Ti_gen_3983,11.5,0.9219544457292888
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MatterGen-base,formula_TmLu2Zr_gen_3656_relaxed.cif,-0.00044282526,-7.58240840865761e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TmLu2Zr_gen_3656_relaxed.cif,0.018190354,TmLu2Zr_gen_3656,12.0,0.0
MatterGen-base,formula_YHoPd2_gen_4370_relaxed.cif,-6.73458e-05,-1.2544062934685902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YHoPd2_gen_4370_relaxed.cif,-0.8885728,YHoPd2_gen_4370,8.0,0.0
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MatterGen-base,formula_V3Cr4B12H_gen_3675_relaxed.cif,-0.0004794076,-1.202181942833852e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_V3Cr4B12H_gen_3675_relaxed.cif,-0.63472486,V3Cr4B12H_gen_3675,3.3,2.0760539492026697
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MatterGen-base,formula_ZnCdAsH_gen_5377_relaxed.cif,0.99507165,-6.635593452049132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnCdAsH_gen_5377_relaxed.cif,-0.07617129,ZnCdAsH_gen_5377,2.5,0.5
MatterGen-base,formula_Zr2Al4Ni_gen_1516_relaxed.cif,0.00031426921,-1.296972220133631e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zr2Al4Ni_gen_1516_relaxed.cif,-0.6220127,Zr2Al4Ni_gen_1516,4.714285714285714,2.813959371941744
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MatterGen-base,formula_Tm6OsPb2_gen_2468_relaxed.cif,0.0007628575,-5.4844705325446246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm6OsPb2_gen_2468_relaxed.cif,-0.42631763,Tm6OsPb2_gen_2468,5.333333333333333,2.8674417556808756
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MatterGen-base,formula_YInPt2_gen_6755_relaxed.cif,-9.4335526e-05,-1.2148532090251405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YInPt2_gen_6755_relaxed.cif,-0.8424469,YInPt2_gen_6755,8.0,0.0
MatterGen-base,formula_Tm2Cu2Ag_gen_635_relaxed.cif,6.5203756e-05,-9.318296887436381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm2Cu2Ag_gen_635_relaxed.cif,-0.29887885,Tm2Cu2Ag_gen_635,3.6,2.2449944320643644
MatterGen-base,formula_VB2W_gen_1777_relaxed.cif,0.0011381656,-2.0447570264701365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_VB2W_gen_1777_relaxed.cif,-0.66446304,VB2W_gen_1777,4.5,2.5
MatterGen-base,formula_Tm2ZnPd2_gen_6017_relaxed.cif,8.105859e-05,-1.08479460084795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm2ZnPd2_gen_6017_relaxed.cif,-0.81435907,Tm2ZnPd2_gen_6017,6.8,1.9390719429665317
MatterGen-base,formula_TlPtBr3_gen_7690_relaxed.cif,-0.0007053502,-1.1413540816833698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TlPtBr3_gen_7690_relaxed.cif,-0.7753079,TlPtBr3_gen_7690,4.8,3.919183588453085
MatterGen-base,formula_Zn7AgHg6_gen_6130_relaxed.cif,0.000115312636,-0.0096456440715151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zn7AgHg6_gen_6130_relaxed.cif,0.023453385,Zn7AgHg6_gen_6130,5.5,1.5923926292577109
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MatterGen-base,formula_YTiIr2_gen_8599_relaxed.cif,-0.00071427226,-8.723519301129387e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YTiIr2_gen_8599_relaxed.cif,-0.9036734,YTiIr2_gen_8599,7.0,3.3166247903554
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MatterGen-base,formula_ZnCdSe2_gen_4586_relaxed.cif,0.99914443,-0.2110196826386408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnCdSe2_gen_4586_relaxed.cif,-0.63950914,ZnCdSe2_gen_4586,4.0,0.0
MatterGen-base,formula_Zn3Ni2Pt_gen_2405_relaxed.cif,5.466491e-05,-0.3129547926713055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Zn3Ni2Pt_gen_2405_relaxed.cif,-0.3103787,Zn3Ni2Pt_gen_2405,8.666666666666666,1.4907119849998596
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MatterGen-base,formula_TmScZn2_gen_352_relaxed.cif,-0.0011825636,-0.1986006182731296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TmScZn2_gen_352_relaxed.cif,-0.35347575,TmScZn2_gen_352,8.25,1.5612494995995996
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MatterGen-base,formula_TmBi2IO4_gen_8800_relaxed.cif,0.998754,-0.7608180409546973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_TmBi2IO4_gen_8800_relaxed.cif,-2.2637212,TmBi2IO4_gen_8800,5.5,2.7838821814150108
MatterGen-base,formula_YEr2In_gen_10142_relaxed.cif,-0.0003492497,-9.676597478363964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_YEr2In_gen_10142_relaxed.cif,-0.26204574,YEr2In_gen_10142,12.0,0.0
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MatterGen-base,formula_Y4Ti(TlSe4)2_gen_6807_relaxed.cif,0.99686897,-1.0143870227641625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y4Ti(TlSe4)2_gen_6807_relaxed.cif,-1.4971485,Y4Ti(TlSe4)2_gen_6807,5.066666666666666,1.1813363431112902
MatterGen-base,formula_ZnH2SBr2_gen_6783_relaxed.cif,0.99993277,-0.5479206267479171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZnH2SBr2_gen_6783_relaxed.cif,-0.7084874,ZnH2SBr2_gen_6783,1.8333333333333333,1.0671873729054748
MatterGen-base,formula_ZrAgHgAu_gen_3033_relaxed.cif,-0.00065129995,-0.7694810835872358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_ZrAgHgAu_gen_3033_relaxed.cif,-0.23583949,ZrAgHgAu_gen_3033,8.0,0.0
MatterGen-base,formula_Y2Pd2Pb_gen_10525_relaxed.cif,0.00034934655,-5.834393555180706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Y2Pd2Pb_gen_10525_relaxed.cif,-0.8310604,Y2Pd2Pb_gen_10525,6.0,1.0954451150103321
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MatterGen-base,formula_Tm2O3_gen_8390_relaxed.cif,0.9991356,-1.6944369002960277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu3_part2/formula_Tm2O3_gen_8390_relaxed.cif,-4.108827,Tm2O3_gen_8390,4.8,0.9797958971132713
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MatterGen-base,formula_Na11Sn4_gen_2456_relaxed.cif,0.0011347905,-0.425212533495707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na11Sn4_gen_2456_relaxed.cif,-0.103299275,Na11Sn4_gen_2456,8.066666666666666,2.6195843605851334
MatterGen-base,formula_Na11Tl4Hg5_gen_11436_relaxed.cif,-0.0028629303,-0.5387176242022738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na11Tl4Hg5_gen_11436_relaxed.cif,-0.19197123,Na11Tl4Hg5_gen_11436,11.05,1.023474474522936
MatterGen-base,formula_Na2CaSbSe4_gen_3708_relaxed.cif,0.99773777,-3.744424133596521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CaSbSe4_gen_3708_relaxed.cif,-1.2591028,Na2CaSbSe4_gen_3708,5.75,0.4330127018922193
MatterGen-base,formula_LiTbTmHg_gen_1585_relaxed.cif,-0.0007867031,-9.356110047564541e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTbTmHg_gen_1585_relaxed.cif,-0.23430276,LiTbTmHg_gen_1585,8.0,0.0
MatterGen-base,formula_Na2GaFeO4_gen_5748_relaxed.cif,0.9978553,-1.6304671917152208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2GaFeO4_gen_5748_relaxed.cif,-2.0141587,Na2GaFeO4_gen_5748,4.5,1.5
MatterGen-base,formula_Na8SnHg2_gen_8750_relaxed.cif,-0.0031967647,-7.486208682577028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na8SnHg2_gen_8750_relaxed.cif,-0.20341471,Na8SnHg2_gen_8750,9.818181818181818,1.6958871005616027
MatterGen-base,formula_LiZnPtRh_gen_7213_relaxed.cif,-0.0012317076,-0.0300160217188207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnPtRh_gen_7213_relaxed.cif,-0.41821688,LiZnPtRh_gen_7213,12.0,0.0
MatterGen-base,formula_Na2HSeO_gen_7478_relaxed.cif,0.99820197,-3.003520922837627e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2HSeO_gen_7478_relaxed.cif,-1.3830323,Na2HSeO_gen_7478,4.0,3.286335345030997
MatterGen-base,formula_MgMn2FeO4_gen_8347_relaxed.cif,0.004700791,-1.9747375185424721e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgMn2FeO4_gen_8347_relaxed.cif,-2.1204028,MgMn2FeO4_gen_8347,6.0,0.0
MatterGen-base,formula_Mo_gen_8566_relaxed.cif,-0.00078276545,-1.1234509060843605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mo_gen_8566_relaxed.cif,-0.01137425,Mo_gen_8566,8.0,0.0
MatterGen-base,formula_Na(LaCo)2_gen_10977_relaxed.cif,-0.00028757006,-0.5642607284499752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(LaCo)2_gen_10977_relaxed.cif,-0.017106071,Na(LaCo)2_gen_10977,6.0,4.381780460041329
MatterGen-base,formula_LiLaN_gen_6526_relaxed.cif,-0.0016980767,-0.0077795696271081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaN_gen_6526_relaxed.cif,-1.0411198,LiLaN_gen_6526,2.3333333333333335,1.8856180831641267
MatterGen-base,formula_Na11VO7_gen_10289_relaxed.cif,0.99900126,-0.0535997340759869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na11VO7_gen_10289_relaxed.cif,-1.6621306,Na11VO7_gen_10289,3.1052631578947367,1.5181268528269427
MatterGen-base,formula_Lu2Pd_gen_4338_relaxed.cif,-0.00039272755,3.339175307189326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2Pd_gen_4338_relaxed.cif,-0.6824541,Lu2Pd_gen_4338,4.666666666666667,1.699673171197595
MatterGen-base,formula_LuFeF6_gen_9410_relaxed.cif,0.99428296,-0.9977248081108818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuFeF6_gen_9410_relaxed.cif,-3.5864706,LuFeF6_gen_9410,3.0,1.7320508075688772
MatterGen-base,formula_Mn4Co_gen_6157_relaxed.cif,-0.003061235,-5.917641331997129,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn4Co_gen_6157_relaxed.cif,0.8128667,Mn4Co_gen_6157,4.8,3.9191835884530852
MatterGen-base,formula_Mg5Cd2Ga9_gen_2807_relaxed.cif,-0.00031036884,-8.280801637499893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg5Cd2Ga9_gen_2807_relaxed.cif,-0.12430167,Mg5Cd2Ga9_gen_2807,11.625,0.5994789404140899
MatterGen-base,formula_Na2SbICl6_gen_9147_relaxed.cif,1.0002344,-0.3918595873009358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SbICl6_gen_9147_relaxed.cif,-1.4585652,Na2SbICl6_gen_9147,2.6,1.5620499351813308
MatterGen-base,formula_Mo3Pt2Rh3_gen_7445_relaxed.cif,-0.00067834556,-7.21235803209435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mo3Pt2Rh3_gen_7445_relaxed.cif,-0.3103666,Mo3Pt2Rh3_gen_7445,12.0,0.0
MatterGen-base,formula_MgZnCd_gen_6554_relaxed.cif,-0.0010949746,-0.9302628394273172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZnCd_gen_6554_relaxed.cif,-0.06675941,MgZnCd_gen_6554,9.333333333333334,2.981423969999719
MatterGen-base,formula_MnAg2Br7_gen_11098_relaxed.cif,1.0000517,-0.0837438670652398,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnAg2Br7_gen_11098_relaxed.cif,-0.88772845,MnAg2Br7_gen_11098,2.7,1.1874342087037917
MatterGen-base,formula_LiTl(AgCl3)2_gen_618_relaxed.cif,1.0008739,-0.1092328100787423,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl(AgCl3)2_gen_618_relaxed.cif,-1.1804135,LiTl(AgCl3)2_gen_618,3.0,1.2649110640673518
MatterGen-base,formula_LiPd3Au4_gen_9004_relaxed.cif,-0.0003059022,-5.89647171505019e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPd3Au4_gen_9004_relaxed.cif,-0.25592017,LiPd3Au4_gen_9004,12.0,0.0
MatterGen-base,formula_Mn2VCo_gen_4382_relaxed.cif,-0.0029413775,-8.60398722300033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2VCo_gen_4382_relaxed.cif,-0.14937949,Mn2VCo_gen_4382,8.0,0.0
MatterGen-base,formula_LiP2_gen_1993_relaxed.cif,0.9960799,-1.677614954012716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiP2_gen_1993_relaxed.cif,-0.40097672,LiP2_gen_1993,2.5,0.9574271077563381
MatterGen-base,formula_MnInCl3_gen_381_relaxed.cif,1.0002306,-0.3718904878322125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnInCl3_gen_381_relaxed.cif,-1.3768039,MnInCl3_gen_381,3.0,1.5491933384829668
MatterGen-base,formula_Mn3W_gen_4907_relaxed.cif,-0.0011656657,-7.118057143250112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3W_gen_4907_relaxed.cif,-0.04782656,Mn3W_gen_4907,8.0,0.0
MatterGen-base,formula_MnPbSe2_gen_4893_relaxed.cif,1.0058527,-0.3081694158439134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnPbSe2_gen_4893_relaxed.cif,-0.42401204,MnPbSe2_gen_4893,4.5,1.5
MatterGen-base,formula_MnAl(SbO3)4_gen_4479_relaxed.cif,0.9665561,-6.29104168836006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnAl(SbO3)4_gen_4479_relaxed.cif,-2.1064022,MnAl(SbO3)4_gen_4479,3.6666666666666665,1.699673171197595
MatterGen-base,formula_LiLa2CoC_gen_5834_relaxed.cif,-0.0007727295,-2.1237113547049624,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa2CoC_gen_5834_relaxed.cif,-0.1700232,LiLa2CoC_gen_5834,3.2,2.4000000000000004
MatterGen-base,formula_MnSnMo2H_gen_1624_relaxed.cif,-0.0014995709,-6.060238374677709,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnSnMo2H_gen_1624_relaxed.cif,0.084515184,MnSnMo2H_gen_1624,4.8,3.919183588453085
MatterGen-base,formula_Na2Hg3Sb_gen_11901_relaxed.cif,-0.0024234802,-2.184787011290703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Hg3Sb_gen_11901_relaxed.cif,-0.23002315,Na2Hg3Sb_gen_11901,6.666666666666667,5.185449728701348
MatterGen-base,formula_MoO3_gen_9826_relaxed.cif,0.9983448,-1.0703733573673844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MoO3_gen_9826_relaxed.cif,-1.9776213,MoO3_gen_9826,2.0,1.224744871391589
MatterGen-base,formula_Mg2CdHg5_gen_8376_relaxed.cif,-0.0015748106,-4.2914658008621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2CdHg5_gen_8376_relaxed.cif,-0.15207268,Mg2CdHg5_gen_8376,7.25,1.3919410907075054
MatterGen-base,formula_Mg2TlHg_gen_1610_relaxed.cif,-0.0010957234,-5.5975107444131457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2TlHg_gen_1610_relaxed.cif,-0.11587924,Mg2TlHg_gen_1610,6.5,2.0615528128088303
MatterGen-base,formula_LiMnGaOs2Br13_gen_516_relaxed.cif,0.8324884,-0.0650714626474279,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnGaOs2Br13_gen_516_relaxed.cif,-0.97977066,LiMnGaOs2Br13_gen_516,2.611111111111111,1.7682033847599499
MatterGen-base,formula_Mg2(ScAg)3_gen_10909_relaxed.cif,-0.0008357316,-9.839452313358586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2(ScAg)3_gen_10909_relaxed.cif,-0.21417913,Mg2(ScAg)3_gen_10909,7.5,0.8660254037844386
MatterGen-base,formula_LiYHoMg_gen_11026_relaxed.cif,-0.000926286,-1.94832853852491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYHoMg_gen_11026_relaxed.cif,0.010004893,LiYHoMg_gen_11026,8.0,0.0
MatterGen-base,formula_LiLa3(AlSi)3_gen_6103_relaxed.cif,0.0003092587,-1.2599281641120652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa3(AlSi)3_gen_6103_relaxed.cif,-0.60542524,LiLa3(AlSi)3_gen_6103,5.8,2.85657137141714
MatterGen-base,formula_LuHgPdAu_gen_11121_relaxed.cif,-0.0002529435,-0.5316798381459198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuHgPdAu_gen_11121_relaxed.cif,-0.6525072,LuHgPdAu_gen_11121,8.0,0.0
MatterGen-base,formula_Na2Pt3_gen_2894_relaxed.cif,-0.0055122375,-0.0553999173662906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Pt3_gen_2894_relaxed.cif,-0.29093856,Na2Pt3_gen_2894,7.2,2.1354156504062622
MatterGen-base,formula_Mg(FeO2)4_gen_5439_relaxed.cif,0.9970361,-3.747219542042597,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg(FeO2)4_gen_5439_relaxed.cif,-1.7955906,Mg(FeO2)4_gen_5439,4.3076923076923075,1.135755620017954
MatterGen-base,formula_LiPrAlSn_gen_1776_relaxed.cif,0.00038752705,-0.6786051130955683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrAlSn_gen_1776_relaxed.cif,-0.5472897,LiPrAlSn_gen_1776,6.0,3.7416573867739413
MatterGen-base,formula_LiTm2Pd_gen_4814_relaxed.cif,-0.00037936494,-5.359872624073332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTm2Pd_gen_4814_relaxed.cif,-0.47173774,LiTm2Pd_gen_4814,8.0,0.0
MatterGen-base,formula_Na3TmMg(WO4)3_gen_10889_relaxed.cif,1.0003501,-0.2018310126483775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3TmMg(WO4)3_gen_10889_relaxed.cif,-2.5193915,Na3TmMg(WO4)3_gen_10889,2.45,1.2439855304624727
MatterGen-base,formula_Na2HgPbBr6_gen_5977_relaxed.cif,0.9991336,-0.6995055138213876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2HgPbBr6_gen_5977_relaxed.cif,-1.2779578,Na2HgPbBr6_gen_5977,4.5,1.284523257866513
MatterGen-base,formula_MnSnGe2Te5_gen_9819_relaxed.cif,1.0001498,-0.1928081035682905,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnSnGe2Te5_gen_9819_relaxed.cif,-0.10625285,MnSnGe2Te5_gen_9819,3.3333333333333335,0.9428090415820634
MatterGen-base,formula_Na3In2PdO6_gen_11407_relaxed.cif,1.0000935,-4.457243712033224,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3In2PdO6_gen_11407_relaxed.cif,-1.7687421,Na3In2PdO6_gen_11407,4.833333333333333,1.4043582955293932
MatterGen-base,formula_LiSn4Pd_gen_233_relaxed.cif,0.0021050945,-8.058671928408653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSn4Pd_gen_233_relaxed.cif,-0.33799642,LiSn4Pd_gen_233,7.333333333333333,1.8856180831641267
MatterGen-base,formula_MnHOsRh2_gen_8964_relaxed.cif,-0.0025947876,-1.2000350307707605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnHOsRh2_gen_8964_relaxed.cif,-0.097576775,MnHOsRh2_gen_8964,4.8,3.919183588453085
MatterGen-base,formula_LiSc3Zn2_gen_3165_relaxed.cif,-0.0030275285,-1.2712469071747974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSc3Zn2_gen_3165_relaxed.cif,-0.19580077,LiSc3Zn2_gen_3165,8.0,0.0
MatterGen-base,formula_Na2La3Tb3S8_gen_10822_relaxed.cif,-0.0010641292,-9.691334373851425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2La3Tb3S8_gen_10822_relaxed.cif,-2.253753,Na2La3Tb3S8_gen_10822,6.0,0.0
MatterGen-base,formula_Na4HPt2Pb5_gen_11563_relaxed.cif,-0.0016357936,-6.799039693796004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4HPt2Pb5_gen_11563_relaxed.cif,-0.22699113,Na4HPt2Pb5_gen_11563,5.0,4.4907311951024935
MatterGen-base,formula_LiScP3HPd4_gen_10283_relaxed.cif,-0.0010669306,-0.0248145189410181,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiScP3HPd4_gen_10283_relaxed.cif,-0.7059852,LiScP3HPd4_gen_10283,2.9,1.57797338380595
MatterGen-base,formula_LiMnPd2_gen_2280_relaxed.cif,-0.0004667528,7.038289580623394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnPd2_gen_2280_relaxed.cif,-0.37095302,LiMnPd2_gen_2280,8.0,0.0
MatterGen-base,formula_LiPr(DyTe2)2_gen_11788_relaxed.cif,0.998634,-7.78570634709915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr(DyTe2)2_gen_11788_relaxed.cif,-1.5868326,LiPr(DyTe2)2_gen_11788,6.0,0.0
MatterGen-base,formula_LiLaPrGa_gen_9849_relaxed.cif,-0.0010881163,-1.0764212989989533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaPrGa_gen_9849_relaxed.cif,-0.29213178,LiLaPrGa_gen_9849,8.0,0.0
MatterGen-base,formula_Lu2S2Cl_gen_10522_relaxed.cif,0.013207966,-6.943016460638176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2S2Cl_gen_10522_relaxed.cif,-2.3783937,Lu2S2Cl_gen_10522,5.2,1.3266499161421599
MatterGen-base,formula_Mn(AsO2)2_gen_7298_relaxed.cif,0.9997343,-0.6869095788026107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn(AsO2)2_gen_7298_relaxed.cif,-1.7572086,Mn(AsO2)2_gen_7298,2.2142857142857144,1.0809104250301111
MatterGen-base,formula_LiNd2Mg_gen_4347_relaxed.cif,-0.0008193739,-6.258148779863955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNd2Mg_gen_4347_relaxed.cif,-0.016871572,LiNd2Mg_gen_4347,8.0,0.0
MatterGen-base,formula_Na2NiGe2Pd_gen_3855_relaxed.cif,-0.0007420182,-1.2657233271732506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2NiGe2Pd_gen_3855_relaxed.cif,-0.3433675,Na2NiGe2Pd_gen_3855,5.666666666666667,2.357022603955158
MatterGen-base,formula_LiTbDyMg_gen_10944_relaxed.cif,-0.0007708296,4.73737057650584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTbDyMg_gen_10944_relaxed.cif,0.018724486,LiTbDyMg_gen_10944,8.0,0.0
MatterGen-base,formula_Na2Li5Pd_gen_9348_relaxed.cif,-0.001252614,-2.214228843298302e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Li5Pd_gen_9348_relaxed.cif,-0.13758218,Na2Li5Pd_gen_9348,7.5,2.8722813232690143
MatterGen-base,formula_Na7Ga2_gen_3425_relaxed.cif,-0.0023048893,-0.6628117194612211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na7Ga2_gen_3425_relaxed.cif,-0.044125497,Na7Ga2_gen_3425,4.444444444444445,2.1659542988464366
MatterGen-base,formula_Mg3Ga3Ge2Pt_gen_11336_relaxed.cif,-6.4603984e-05,-9.697078046047317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3Ga3Ge2Pt_gen_11336_relaxed.cif,-0.349445,Mg3Ga3Ge2Pt_gen_11336,4.666666666666667,1.699673171197595
MatterGen-base,formula_MgZnCd2_gen_6767_relaxed.cif,-0.0018994994,-0.0915645284451814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZnCd2_gen_6767_relaxed.cif,-0.089353494,MgZnCd2_gen_6767,12.0,0.0
MatterGen-base,formula_LiPr3Zn3In4_gen_2314_relaxed.cif,-0.0021552779,-0.8015526938249552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr3Zn3In4_gen_2314_relaxed.cif,-0.40731966,LiPr3Zn3In4_gen_2314,6.0,3.7416573867739413
MatterGen-base,formula_Na7Ta3(NO4)2_gen_1282_relaxed.cif,0.9997643,-0.927003974654458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na7Ta3(NO4)2_gen_1282_relaxed.cif,-2.312305,Na7Ta3(NO4)2_gen_1282,3.05,1.8020821290940099
MatterGen-base,formula_MnFe3_gen_2165_relaxed.cif,-0.0024522804,-1.5441006236077714e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnFe3_gen_2165_relaxed.cif,-0.039752558,MnFe3_gen_2165,8.0,0.0
MatterGen-base,formula_MgAs2Pd3_gen_11474_relaxed.cif,-0.0007856563,-0.5036216609375231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAs2Pd3_gen_11474_relaxed.cif,-0.52285546,MgAs2Pd3_gen_11474,8.0,1.5275252316519468
MatterGen-base,formula_Na3InH6_gen_3842_relaxed.cif,0.9986987,-0.0053159978889646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3InH6_gen_3842_relaxed.cif,-0.18381478,Na3InH6_gen_3842,2.6,1.8275666882497068
MatterGen-base,formula_Na2LiTaS4_gen_4966_relaxed.cif,1.0003284,-0.1063494591900729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2LiTaS4_gen_4966_relaxed.cif,-1.4301784,Na2LiTaS4_gen_4966,3.0,1.0
MatterGen-base,formula_LiZrSe2_gen_172_relaxed.cif,-0.00027351826,-1.274749985337523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZrSe2_gen_172_relaxed.cif,-1.5614594,LiZrSe2_gen_172,6.0,0.0
MatterGen-base,formula_Na6Tl6PbAu_gen_8665_relaxed.cif,-0.0001356788,-0.0131338162050969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na6Tl6PbAu_gen_8665_relaxed.cif,-0.14272657,Na6Tl6PbAu_gen_8665,6.928571428571429,2.0516295166207246
MatterGen-base,formula_Mg6GaGe_gen_5557_relaxed.cif,-0.0006968416,-1.1873474655397597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg6GaGe_gen_5557_relaxed.cif,-0.14056766,Mg6GaGe_gen_5557,12.0,0.0
MatterGen-base,formula_LiZn2H2Pd5_gen_1316_relaxed.cif,-0.0015974194,-0.0301204796236322,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZn2H2Pd5_gen_1316_relaxed.cif,-0.42449045,LiZn2H2Pd5_gen_1316,3.2,3.2496153618543846
MatterGen-base,formula_LiScCdBi_gen_1024_relaxed.cif,-0.0020801164,-0.1554064815697327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiScCdBi_gen_1024_relaxed.cif,-0.46009254,LiScCdBi_gen_1024,8.0,0.0
MatterGen-base,formula_Mg4Ag2Pb5_gen_5638_relaxed.cif,-0.00078683347,-0.3802040900232257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg4Ag2Pb5_gen_5638_relaxed.cif,-0.037501022,Mg4Ag2Pb5_gen_5638,6.363636363636363,2.7393671224217027
MatterGen-base,formula_Na4Sb3Se8_gen_10926_relaxed.cif,0.99832165,-0.7038557931646747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Sb3Se8_gen_10926_relaxed.cif,-0.77394295,Na4Sb3Se8_gen_10926,5.333333333333333,0.8692269873603531
MatterGen-base,formula_LiTmZnIr_gen_7440_relaxed.cif,-0.0015637577,-0.9725991300693102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTmZnIr_gen_7440_relaxed.cif,-0.56489897,LiTmZnIr_gen_7440,8.0,0.0
MatterGen-base,formula_MgSiAs2_gen_8644_relaxed.cif,0.9969108,-0.0690717939124812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSiAs2_gen_8644_relaxed.cif,-0.3046841,MgSiAs2_gen_8644,3.0,1.0
MatterGen-base,formula_Na3Ce(InS3)2_gen_5016_relaxed.cif,1.001246,-1.0425439593857945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Ce(InS3)2_gen_5016_relaxed.cif,-1.4496601,Na3Ce(InS3)2_gen_5016,5.0,1.0
MatterGen-base,formula_LiYbCuRh_gen_11813_relaxed.cif,-0.0010919347,-1.7570554292952485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYbCuRh_gen_11813_relaxed.cif,-0.35706514,LiYbCuRh_gen_11813,8.0,0.0
MatterGen-base,formula_LiLaAlPd_gen_10741_relaxed.cif,-0.0014780313,-7.970353792096767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaAlPd_gen_10741_relaxed.cif,-0.6177496,LiLaAlPd_gen_10741,6.0,0.7071067811865476
MatterGen-base,formula_Na3La2CeS6_gen_10667_relaxed.cif,0.0029375479,-1.1681889869560098e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3La2CeS6_gen_10667_relaxed.cif,-2.1063929,Na3La2CeS6_gen_10667,6.0,0.0
MatterGen-base,formula_Mg7Hg11Pb2_gen_666_relaxed.cif,-0.0014247671,-6.215066894753199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg7Hg11Pb2_gen_666_relaxed.cif,-0.15075904,Mg7Hg11Pb2_gen_666,6.55,2.108909670896314
MatterGen-base,formula_LiPr4Ti3O12_gen_3531_relaxed.cif,0.00015707314,-1.4863671784589206e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr4Ti3O12_gen_3531_relaxed.cif,-3.6173327,LiPr4Ti3O12_gen_3531,3.5,2.1095023109728985
MatterGen-base,formula_Na7Sn4_gen_10598_relaxed.cif,0.00087825954,-0.0414757597746427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na7Sn4_gen_10598_relaxed.cif,-0.14887741,Na7Sn4_gen_10598,5.909090909090909,2.466301812045552
MatterGen-base,formula_MgBC_gen_7162_relaxed.cif,1.0024686,-3.61688864442266e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBC_gen_7162_relaxed.cif,-0.08586783,MgBC_gen_7162,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_LiZnPdRh_gen_243_relaxed.cif,-0.00046253577,8.411260603561087e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnPdRh_gen_243_relaxed.cif,-0.41808033,LiZnPdRh_gen_243,8.0,0.0
MatterGen-base,formula_Mg2Ga_gen_1159_relaxed.cif,-8.267164e-05,-5.716756336740776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Ga_gen_1159_relaxed.cif,-0.12668379,Mg2Ga_gen_1159,11.333333333333334,0.9428090415820634
MatterGen-base,formula_Na3Cd5Sn2_gen_9520_relaxed.cif,-0.0017286837,-0.2740353479147795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Cd5Sn2_gen_9520_relaxed.cif,-0.15166165,Na3Cd5Sn2_gen_9520,8.5,1.02469507659596
MatterGen-base,formula_MgCu_gen_6352_relaxed.cif,0.00016745552,-7.999075599225067e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCu_gen_6352_relaxed.cif,-0.11160572,MgCu_gen_6352,9.333333333333334,4.714045207910316
MatterGen-base,formula_MnPd2Au_gen_956_relaxed.cif,2.7891248e-05,-3.598023122981779e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnPd2Au_gen_956_relaxed.cif,-0.20888847,MnPd2Au_gen_956,12.0,0.0
MatterGen-base,formula_Na5Cd2Pb3_gen_766_relaxed.cif,-0.0022717007,-0.2817542953854017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Cd2Pb3_gen_766_relaxed.cif,-0.16503428,Na5Cd2Pb3_gen_766,8.6,1.6852299546352716
MatterGen-base,formula_MnCdPt2_gen_9946_relaxed.cif,-0.0018708147,-4.965211628641952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCdPt2_gen_9946_relaxed.cif,-0.31630865,MnCdPt2_gen_9946,10.5,1.5
MatterGen-base,formula_Na2LiHg2_gen_11612_relaxed.cif,-0.0022631995,-3.7175476934651504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2LiHg2_gen_11612_relaxed.cif,-0.25835565,Na2LiHg2_gen_11612,5.2,0.7483314773547882
MatterGen-base,formula_Mn(SbO2)2_gen_3849_relaxed.cif,1.0007857,-1.5898961066540536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn(SbO2)2_gen_3849_relaxed.cif,-1.7408633,Mn(SbO2)2_gen_3849,2.857142857142857,1.551825784457174
MatterGen-base,formula_LiInPb_gen_4639_relaxed.cif,-0.000454396,-0.6246753048505124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiInPb_gen_4639_relaxed.cif,-0.23082691,LiInPb_gen_4639,8.666666666666666,0.4714045207910317
MatterGen-base,formula_Mg3Si2Ni3_gen_315_relaxed.cif,-0.00014586374,-2.111627120994148,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3Si2Ni3_gen_315_relaxed.cif,-0.3019974,Mg3Si2Ni3_gen_315,6.5,2.598076211353316
MatterGen-base,formula_Mg(ZnP)2_gen_11221_relaxed.cif,0.99952984,-8.794275019661273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg(ZnP)2_gen_11221_relaxed.cif,-0.37269008,Mg(ZnP)2_gen_11221,4.4,0.7999999999999999
MatterGen-base,formula_LuHfZn2_gen_11799_relaxed.cif,-0.003127344,-5.378279618075245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuHfZn2_gen_11799_relaxed.cif,-0.3089302,LuHfZn2_gen_11799,8.0,0.0
MatterGen-base,formula_LiZnGaAg_gen_1974_relaxed.cif,-0.0014085025,-0.012915800161648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnGaAg_gen_1974_relaxed.cif,-0.20307916,LiZnGaAg_gen_1974,12.0,0.0
MatterGen-base,formula_Na3Er2SnTeSe8_gen_3427_relaxed.cif,0.9990301,-6.9088677385884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Er2SnTeSe8_gen_3427_relaxed.cif,-1.3530658,Na3Er2SnTeSe8_gen_3427,5.6,0.4898979485566356
MatterGen-base,formula_LiPr2TmSe5_gen_6808_relaxed.cif,0.9986105,-4.2529408585884895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr2TmSe5_gen_6808_relaxed.cif,-1.9713045,LiPr2TmSe5_gen_6808,4.111111111111111,2.557969874049186
MatterGen-base,formula_Lu(SiRh)2_gen_1275_relaxed.cif,0.00062170625,-8.389536919426535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu(SiRh)2_gen_1275_relaxed.cif,-1.0850074,Lu(SiRh)2_gen_1275,6.8,4.621688003316537
MatterGen-base,formula_Na3Ca2BiO6_gen_10045_relaxed.cif,1.0011487,-1.497949832175158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Ca2BiO6_gen_10045_relaxed.cif,-2.266991,Na3Ca2BiO6_gen_10045,4.166666666666667,1.3437096247164249
MatterGen-base,formula_Na(SnTe2)2_gen_6768_relaxed.cif,0.016683968,-0.0936686334550151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(SnTe2)2_gen_6768_relaxed.cif,-0.578826,Na(SnTe2)2_gen_6768,2.857142857142857,0.989743318610787
MatterGen-base,formula_LiTl12Ag4Hg3_gen_3299_relaxed.cif,0.00043840706,-2.8528133149163745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl12Ag4Hg3_gen_3299_relaxed.cif,0.0005399287,LiTl12Ag4Hg3_gen_3299,4.9,1.8138357147217055
MatterGen-base,formula_Mn3Co_gen_10965_relaxed.cif,-0.002244316,-0.0775417693500994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3Co_gen_10965_relaxed.cif,0.06869218,Mn3Co_gen_10965,12.0,0.0
MatterGen-base,formula_Na3Tb2GaS6_gen_3111_relaxed.cif,1.0002598,-1.284462624874675e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Tb2GaS6_gen_3111_relaxed.cif,-1.7764617,Na3Tb2GaS6_gen_3111,4.5,1.5
MatterGen-base,formula_Na2SnS3_gen_4890_relaxed.cif,1.0006876,-1.9048737864502337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SnS3_gen_4890_relaxed.cif,-1.1152272,Na2SnS3_gen_4890,2.6666666666666665,1.247219128924647
MatterGen-base,formula_Mg2MnNi3_gen_7853_relaxed.cif,8.997321e-05,-1.3223814718091292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2MnNi3_gen_7853_relaxed.cif,-0.18094993,Mg2MnNi3_gen_7853,9.333333333333334,4.714045207910316
MatterGen-base,formula_LiNdSmSn_gen_2267_relaxed.cif,5.891919e-05,6.180181415420039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNdSmSn_gen_2267_relaxed.cif,-0.44304582,LiNdSmSn_gen_2267,8.0,0.0
MatterGen-base,formula_MgMnPdRh_gen_5696_relaxed.cif,-0.0007620901,-2.77394351241357e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgMnPdRh_gen_5696_relaxed.cif,-0.42395252,MgMnPdRh_gen_5696,8.0,0.0
MatterGen-base,formula_Mg2Ti3ZnO7_gen_6524_relaxed.cif,0.00033911318,-0.276828397235611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Ti3ZnO7_gen_6524_relaxed.cif,-2.8632717,Mg2Ti3ZnO7_gen_6524,4.076923076923077,1.3846153846153848
MatterGen-base,formula_Na2ScInS4_gen_1938_relaxed.cif,0.99953187,-1.7601421060371045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2ScInS4_gen_1938_relaxed.cif,-1.5728927,Na2ScInS4_gen_1938,5.0,1.224744871391589
MatterGen-base,formula_MnZnAu2_gen_3646_relaxed.cif,-0.00058509037,-5.6159999026701176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnZnAu2_gen_3646_relaxed.cif,-0.099840306,MnZnAu2_gen_3646,8.0,0.0
MatterGen-base,formula_LiYGa2_gen_274_relaxed.cif,-0.0017729774,-1.3822332127019552e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYGa2_gen_274_relaxed.cif,-0.55889726,LiYGa2_gen_274,5.0,2.1213203435596424
MatterGen-base,formula_Mg2Hg_gen_7525_relaxed.cif,6.8098307e-06,-0.0270479477147084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Hg_gen_7525_relaxed.cif,-0.17614846,Mg2Hg_gen_7525,9.666666666666666,2.211083193570267
MatterGen-base,formula_Na6HI5_gen_4488_relaxed.cif,0.9982579,-0.8306894792951462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na6HI5_gen_4488_relaxed.cif,-1.2053914,Na6HI5_gen_4488,3.6666666666666665,2.173067468400883
MatterGen-base,formula_Na2LiGaSb2_gen_1138_relaxed.cif,0.9991964,-3.950129482414303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2LiGaSb2_gen_1138_relaxed.cif,-0.48079306,Na2LiGaSb2_gen_1138,5.666666666666667,2.357022603955158
MatterGen-base,formula_Na2Hg8Au_gen_11080_relaxed.cif,-0.0027446784,-0.0168926829759011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Hg8Au_gen_11080_relaxed.cif,-0.146247,Na2Hg8Au_gen_11080,6.0,3.2752515517548764
MatterGen-base,formula_Na4Se11_gen_4195_relaxed.cif,0.9980061,-0.438150196326853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Se11_gen_4195_relaxed.cif,-0.7400596,Na4Se11_gen_4195,2.4,1.9252705437591535
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MatterGen-base,formula_MgCd8_gen_6867_relaxed.cif,-0.0034022555,-0.2125900251146965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCd8_gen_6867_relaxed.cif,-0.039883047,MgCd8_gen_6867,12.0,0.0
MatterGen-base,formula_Mg2Cu3SbTe6_gen_8669_relaxed.cif,0.00031766295,-0.0342436139182813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Cu3SbTe6_gen_8669_relaxed.cif,-0.3672344,Mg2Cu3SbTe6_gen_8669,4.666666666666667,1.0274023338281628
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MatterGen-base,formula_Mg2CdRh_gen_3955_relaxed.cif,-9.62168e-05,-0.5044566215600498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2CdRh_gen_3955_relaxed.cif,-0.36066806,Mg2CdRh_gen_3955,7.5,2.8722813232690143
MatterGen-base,formula_MgPd4Au_gen_5467_relaxed.cif,-0.0022306032,-5.783263755895594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgPd4Au_gen_5467_relaxed.cif,-0.39844632,MgPd4Au_gen_5467,12.0,0.0
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MatterGen-base,formula_Na3(GaSb)2_gen_993_relaxed.cif,0.004881926,-0.3065604937321746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3(GaSb)2_gen_993_relaxed.cif,-0.3864621,Na3(GaSb)2_gen_993,3.5714285714285716,1.8405855323893037
MatterGen-base,formula_Na2NiH2_gen_8547_relaxed.cif,-0.00010867044,-2.297252019807488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2NiH2_gen_8547_relaxed.cif,-0.19257347,Na2NiH2_gen_8547,4.0,1.7888543819998317
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MatterGen-base,formula_Na5H2O3_gen_7919_relaxed.cif,1.0004635,-0.0404589680884916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5H2O3_gen_7919_relaxed.cif,-1.4822688,Na5H2O3_gen_7919,3.05,2.0118399538730714
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MatterGen-base,formula_MnZn2Pd_gen_1096_relaxed.cif,-0.001310464,-1.1684976919882453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnZn2Pd_gen_1096_relaxed.cif,-0.21580389,MnZn2Pd_gen_1096,12.0,0.0
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MatterGen-base,formula_LiMgHPd2_gen_5079_relaxed.cif,-0.0020209067,-6.312418209685528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgHPd2_gen_5079_relaxed.cif,-0.49887955,LiMgHPd2_gen_5079,4.8,3.919183588453085
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MatterGen-base,formula_LiMg5Cd3_gen_7679_relaxed.cif,0.00017946586,-1.1660703905131997e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMg5Cd3_gen_7679_relaxed.cif,-0.1149327,LiMg5Cd3_gen_7679,12.0,0.0
MatterGen-base,formula_Mn2GeS_gen_9498_relaxed.cif,-0.0008229092,-0.2514955615451341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2GeS_gen_9498_relaxed.cif,-0.55083406,Mn2GeS_gen_9498,5.0,0.0
MatterGen-base,formula_LiScBiAu_gen_4882_relaxed.cif,0.5878867,-6.415086109510277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiScBiAu_gen_4882_relaxed.cif,-0.69869363,LiScBiAu_gen_4882,8.0,0.0
MatterGen-base,formula_LiTl(BS2)2_gen_3556_relaxed.cif,0.99999154,-0.4524808421073149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl(BS2)2_gen_3556_relaxed.cif,-0.8974148,LiTl(BS2)2_gen_3556,2.25,0.9682458365518543
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MatterGen-base,formula_LuMg7_gen_5939_relaxed.cif,0.00019996613,-9.192531307243706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuMg7_gen_5939_relaxed.cif,-0.015696049,LuMg7_gen_5939,12.0,0.0
MatterGen-base,formula_Mn5Se6_gen_9045_relaxed.cif,-0.00026027113,-1.1159014118369661e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn5Se6_gen_9045_relaxed.cif,-0.4349316,Mn5Se6_gen_9045,5.454545454545454,0.49792959773196915
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MatterGen-base,formula_Mn2InSbO6_gen_7873_relaxed.cif,1.0018004,-0.0343478686946795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2InSbO6_gen_7873_relaxed.cif,-2.0337932,Mn2InSbO6_gen_7873,3.6,1.6248076809271923
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MatterGen-base,formula_MnAl2Mo_gen_7509_relaxed.cif,0.00016735867,4.466506222806697e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnAl2Mo_gen_7509_relaxed.cif,-0.24156086,MnAl2Mo_gen_7509,8.5,0.5
MatterGen-base,formula_MnZnN2_gen_8786_relaxed.cif,-0.0007121675,-0.535820839649636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnZnN2_gen_8786_relaxed.cif,-0.30358052,MnZnN2_gen_8786,5.0,1.0
MatterGen-base,formula_MgSc4Rh2Au_gen_7483_relaxed.cif,-0.00098994,-8.89229229413602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSc4Rh2Au_gen_7483_relaxed.cif,-0.7103052,MgSc4Rh2Au_gen_7483,8.0,0.0
MatterGen-base,formula_Mn7O4F7_gen_7470_relaxed.cif,1.0007031,-3.861109051682416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn7O4F7_gen_7470_relaxed.cif,-2.478201,Mn7O4F7_gen_7470,3.611111111111111,0.8906233078822999
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MatterGen-base,formula_Lu3Zn2In3_gen_9263_relaxed.cif,-0.00039306283,-0.6867293924798272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu3Zn2In3_gen_9263_relaxed.cif,-0.41698217,Lu3Zn2In3_gen_9263,5.25,2.7726341266023544
MatterGen-base,formula_LiMgAg3_gen_3765_relaxed.cif,-0.00045920536,-8.95618169715737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgAg3_gen_3765_relaxed.cif,-0.19977891,LiMgAg3_gen_3765,11.7,0.45825756949558394
MatterGen-base,formula_Na2LiCd_gen_6980_relaxed.cif,-0.0024201423,-7.85730292864944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2LiCd_gen_6980_relaxed.cif,-0.08208912,Na2LiCd_gen_6980,8.25,2.48746859276655
MatterGen-base,formula_Lu6Bi2As3Se_gen_6761_relaxed.cif,-0.0018936731,-6.426504614974598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu6Bi2As3Se_gen_6761_relaxed.cif,-1.3386748,Lu6Bi2As3Se_gen_6761,4.833333333333333,1.3437096247164249
MatterGen-base,formula_Mg5PdBr9_gen_6731_relaxed.cif,0.9981525,-1.0246940245879113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg5PdBr9_gen_6731_relaxed.cif,-1.6772796,Mg5PdBr9_gen_6731,2.933333333333333,1.236482466066094
MatterGen-base,formula_Na2Bi3Br11_gen_8672_relaxed.cif,0.9989654,-0.1313525924930121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Bi3Br11_gen_8672_relaxed.cif,-1.3246995,Na2Bi3Br11_gen_8672,3.0,1.224744871391589
MatterGen-base,formula_Mn2Ag3I11_gen_5419_relaxed.cif,1.0002229,-0.0330647454012938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2Ag3I11_gen_5419_relaxed.cif,-0.5778034,Mn2Ag3I11_gen_5419,2.9375,1.5194057226429023
MatterGen-base,formula_Na2La4CeTe9_gen_1278_relaxed.cif,0.9992708,-0.0448746524598476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2La4CeTe9_gen_1278_relaxed.cif,-1.6515665,Na2La4CeTe9_gen_1278,4.375,1.2686114456365274
MatterGen-base,formula_LiZrAg4_gen_6220_relaxed.cif,-0.0011534169,-1.0146898237206003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZrAg4_gen_6220_relaxed.cif,-0.13876674,LiZrAg4_gen_6220,6.0,3.7416573867739413
MatterGen-base,formula_LiYAs_gen_11873_relaxed.cif,-0.0025966577,-9.133076456031705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYAs_gen_11873_relaxed.cif,-1.0797142,LiYAs_gen_11873,7.0,2.160246899469287
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MatterGen-base,formula_Na5Hg3_gen_1419_relaxed.cif,-0.0026213378,-0.2996099079440474,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Hg3_gen_1419_relaxed.cif,-0.21408534,Na5Hg3_gen_1419,6.75,3.072051431861127
MatterGen-base,formula_Lu2Al3Pt_gen_8215_relaxed.cif,-0.0008638017,-7.80024475065879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2Al3Pt_gen_8215_relaxed.cif,-0.8635496,Lu2Al3Pt_gen_8215,9.333333333333334,4.714045207910316
MatterGen-base,formula_MgSc2Cd_gen_2883_relaxed.cif,-0.001482524,-7.70718459163432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSc2Cd_gen_2883_relaxed.cif,-0.14959446,MgSc2Cd_gen_2883,8.0,0.0
MatterGen-base,formula_Na3Ce2YTe6_gen_4953_relaxed.cif,0.9990692,-7.663892834423577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Ce2YTe6_gen_4953_relaxed.cif,-1.5015402,Na3Ce2YTe6_gen_4953,6.0,0.0
MatterGen-base,formula_LiNb4(CuO6)2_gen_4602_relaxed.cif,-0.000564754,-0.2727517827762002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNb4(CuO6)2_gen_4602_relaxed.cif,-2.5351732,LiNb4(CuO6)2_gen_4602,2.6842105263157894,0.9206766149755738
MatterGen-base,formula_MnAu2_gen_8628_relaxed.cif,0.00038189813,-1.061871547996724e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnAu2_gen_8628_relaxed.cif,-0.008664891,MnAu2_gen_8628,10.0,0.0
MatterGen-base,formula_LiScN_gen_7911_relaxed.cif,0.0010556877,-1.2624554306416045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiScN_gen_7911_relaxed.cif,-1.2133454,LiScN_gen_7911,4.0,1.632993161855452
MatterGen-base,formula_Na5Tl7Hg2_gen_10409_relaxed.cif,-0.0005815327,-0.0107869887584903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Tl7Hg2_gen_10409_relaxed.cif,-0.13146962,Na5Tl7Hg2_gen_10409,9.357142857142858,1.4445534582969057
MatterGen-base,formula_Na5Sn2Hg7_gen_7191_relaxed.cif,-0.0013207048,-0.077743494796749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Sn2Hg7_gen_7191_relaxed.cif,-0.20374638,Na5Sn2Hg7_gen_7191,8.5,2.026608708444444
MatterGen-base,formula_LiMnPbO3_gen_11891_relaxed.cif,0.99504435,-0.4563499765756747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnPbO3_gen_11891_relaxed.cif,-1.846654,LiMnPbO3_gen_11891,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_Mg5Pd2Au3_gen_1493_relaxed.cif,-6.0979277e-05,-0.0175808986523385,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg5Pd2Au3_gen_1493_relaxed.cif,-0.5898876,Mg5Pd2Au3_gen_1493,8.2,0.6
MatterGen-base,formula_MgAl2Cu5_gen_7011_relaxed.cif,0.00073271245,5.354983017366004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAl2Cu5_gen_7011_relaxed.cif,-0.20755135,MgAl2Cu5_gen_7011,9.0,1.7320508075688772
MatterGen-base,formula_Na2Li2Cd_gen_8032_relaxed.cif,-0.0017508268,-0.8005836058656511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Li2Cd_gen_8032_relaxed.cif,-0.09040344,Na2Li2Cd_gen_8032,6.0,1.0954451150103321
MatterGen-base,formula_Na7Cd2Pb3_gen_9225_relaxed.cif,-0.0016071647,-0.016421981253438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na7Cd2Pb3_gen_9225_relaxed.cif,-0.13781288,Na7Cd2Pb3_gen_9225,7.25,2.165063509461097
MatterGen-base,formula_LiNdHo2_gen_5293_relaxed.cif,-0.0016485453,-5.4507376026194177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNdHo2_gen_5293_relaxed.cif,0.124756634,LiNdHo2_gen_5293,7.0,3.3166247903554
MatterGen-base,formula_Na5Si4Pd11_gen_1388_relaxed.cif,-0.0011139326,-8.08379477468401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Si4Pd11_gen_1388_relaxed.cif,-0.5071106,Na5Si4Pd11_gen_1388,4.2,2.6
MatterGen-base,formula_Na2NdCuF8_gen_5679_relaxed.cif,1.0006771,-1.4518903440629003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2NdCuF8_gen_5679_relaxed.cif,-3.1033769,Na2NdCuF8_gen_5679,2.8333333333333335,1.5184055965240497
MatterGen-base,formula_Li_gen_2392_relaxed.cif,-0.0029885434,-2.1786824596226486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Li_gen_2392_relaxed.cif,0.038287774,Li_gen_2392,8.571428571428571,1.3997084244475304
MatterGen-base,formula_Na(CdHg)2_gen_1208_relaxed.cif,-0.0009836331,-0.4810501583881917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(CdHg)2_gen_1208_relaxed.cif,-0.10655053,Na(CdHg)2_gen_1208,6.8,1.469693845669907
MatterGen-base,formula_MnTl2(HgI2)3_gen_3844_relaxed.cif,0.9983659,-0.0317418391543471,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTl2(HgI2)3_gen_3844_relaxed.cif,-0.32349265,MnTl2(HgI2)3_gen_3844,2.5833333333333335,1.70579079087156
MatterGen-base,formula_Lu2PtRh_gen_11311_relaxed.cif,-0.00041232258,-6.544045663686833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2PtRh_gen_11311_relaxed.cif,-1.1815366,Lu2PtRh_gen_11311,8.0,0.0
MatterGen-base,formula_Na3Cd(SbTe3)2_gen_4880_relaxed.cif,0.996704,-0.1508866767281669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Cd(SbTe3)2_gen_4880_relaxed.cif,-0.7738937,Na3Cd(SbTe3)2_gen_4880,4.166666666666667,1.4624940645653537
MatterGen-base,formula_LiY2Ga_gen_9472_relaxed.cif,-0.002431862,-8.023835013894287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY2Ga_gen_9472_relaxed.cif,-0.35424823,LiY2Ga_gen_9472,8.0,0.0
MatterGen-base,formula_LiTmBiAu_gen_1984_relaxed.cif,-4.850328e-06,-5.1875320726501385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTmBiAu_gen_1984_relaxed.cif,-0.6643747,LiTmBiAu_gen_1984,8.0,0.0
MatterGen-base,formula_LiTiCu2_gen_8747_relaxed.cif,-0.00075636804,-1.4602159391358067,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTiCu2_gen_8747_relaxed.cif,-0.09266667,LiTiCu2_gen_8747,12.0,0.0
MatterGen-base,formula_Mn2OF5_gen_8471_relaxed.cif,0.037881456,-0.1603502384689671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2OF5_gen_8471_relaxed.cif,-2.436096,Mn2OF5_gen_8471,2.25,1.479019945774904
MatterGen-base,formula_MgZnPt_gen_9007_relaxed.cif,-0.00032492727,-0.0462505167964167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZnPt_gen_9007_relaxed.cif,-0.6242937,MgZnPt_gen_9007,12.0,0.0
MatterGen-base,formula_Na2Hg3Te4_gen_11279_relaxed.cif,0.9993087,-0.3624908102292883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Hg3Te4_gen_11279_relaxed.cif,-0.56704175,Na2Hg3Te4_gen_11279,2.888888888888889,0.8748897637790901
MatterGen-base,formula_Mg2Zn3_gen_2466_relaxed.cif,-0.00076144934,-9.949713595303117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Zn3_gen_2466_relaxed.cif,-0.05220431,Mg2Zn3_gen_2466,9.6,2.939387691339814
MatterGen-base,formula_Na2GaBS4_gen_9214_relaxed.cif,0.9980004,-1.09392440746523,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2GaBS4_gen_9214_relaxed.cif,-1.0383594,Na2GaBS4_gen_9214,2.5,1.5
MatterGen-base,formula_Na2ErGeSe4_gen_2231_relaxed.cif,0.99868286,-1.038892256752928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2ErGeSe4_gen_2231_relaxed.cif,-1.3329171,Na2ErGeSe4_gen_2231,4.0,2.1213203435596424
MatterGen-base,formula_Na3LiS2_gen_9036_relaxed.cif,0.99920845,-1.0400005791934408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3LiS2_gen_9036_relaxed.cif,-1.3510115,Na3LiS2_gen_9036,5.333333333333333,1.8856180831641267
MatterGen-base,formula_LiYSe2_gen_11831_relaxed.cif,0.9989215,-1.1889874620008666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYSe2_gen_11831_relaxed.cif,-1.797443,LiYSe2_gen_11831,6.0,0.0
MatterGen-base,formula_MnTeO3_gen_9102_relaxed.cif,0.9998491,-0.7560543444829112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTeO3_gen_9102_relaxed.cif,-1.6562911,MnTeO3_gen_9102,2.0,0.8944271909999159
MatterGen-base,formula_Na2BeHgAu6_gen_1116_relaxed.cif,-0.002269853,-1.3453813210063361e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2BeHgAu6_gen_1116_relaxed.cif,-0.2548628,Na2BeHgAu6_gen_1116,2.8,2.2271057451320084
MatterGen-base,formula_LiTm4Si6Os5_gen_9617_relaxed.cif,-0.00042263046,-1.6944161465552517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTm4Si6Os5_gen_9617_relaxed.cif,-0.67712295,LiTm4Si6Os5_gen_9617,5.125,2.2325713874364688
MatterGen-base,formula_Lu2B4Rh5_gen_1067_relaxed.cif,-0.0013657324,-1.682852243803432e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2B4Rh5_gen_1067_relaxed.cif,-0.75479996,Lu2B4Rh5_gen_1067,6.545454545454546,4.479521816274516
MatterGen-base,formula_MnSbPd5_gen_5103_relaxed.cif,0.00053658336,-1.3525161951896617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnSbPd5_gen_5103_relaxed.cif,-0.3784595,MnSbPd5_gen_5103,10.285714285714286,1.2777531299998799
MatterGen-base,formula_LiMgMn2O4_gen_8930_relaxed.cif,0.9977877,-0.0698998106225638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgMn2O4_gen_8930_relaxed.cif,-2.309482,LiMgMn2O4_gen_8930,4.8125,1.1301963325015703
MatterGen-base,formula_Mn4GaCo11B4_gen_540_relaxed.cif,-0.0008334741,-0.5781079981949132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn4GaCo11B4_gen_540_relaxed.cif,-0.22191754,Mn4GaCo11B4_gen_540,4.0,2.949576240750525
MatterGen-base,formula_Na2Sr4N_gen_5456_relaxed.cif,-0.0020720325,-8.522570481669426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sr4N_gen_5456_relaxed.cif,-0.31289032,Na2Sr4N_gen_5456,4.857142857142857,4.189393799604337
MatterGen-base,formula_Na2Ca2AgTe4_gen_2364_relaxed.cif,0.9997219,-0.3882897896860671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Ca2AgTe4_gen_2364_relaxed.cif,-1.1614215,Na2Ca2AgTe4_gen_2364,5.0,1.4907119849998598
MatterGen-base,formula_LiMgAg_gen_9739_relaxed.cif,-0.00076137483,-9.219120498866017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgAg_gen_9739_relaxed.cif,-0.15730968,LiMgAg_gen_9739,7.888888888888889,0.3142696805273545
MatterGen-base,formula_MgGaNi2_gen_6630_relaxed.cif,-0.00040445104,-1.1184924394554429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgGaNi2_gen_6630_relaxed.cif,-0.33871835,MgGaNi2_gen_6630,8.0,0.0
MatterGen-base,formula_LiMgSi_gen_6689_relaxed.cif,0.0013793446,-0.1090862138275606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgSi_gen_6689_relaxed.cif,-0.16225882,LiMgSi_gen_6689,3.3333333333333335,1.1055415967851334
MatterGen-base,formula_MgCd2SnHg4_gen_6556_relaxed.cif,-0.0019827485,-0.63782390734339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCd2SnHg4_gen_6556_relaxed.cif,-0.052375704,MgCd2SnHg4_gen_6556,6.0,0.0
MatterGen-base,formula_LiMg3(Al3Ag)2_gen_5743_relaxed.cif,0.0012889877,-1.54054839997891e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMg3(Al3Ag)2_gen_5743_relaxed.cif,-0.09017427,LiMg3(Al3Ag)2_gen_5743,11.416666666666666,0.8620067027323834
MatterGen-base,formula_LiPd2F6_gen_5369_relaxed.cif,0.00021805987,-0.0407127324077452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPd2F6_gen_5369_relaxed.cif,-1.9230543,LiPd2F6_gen_5369,3.888888888888889,1.4098419489388356
MatterGen-base,formula_Lu2GeC_gen_8871_relaxed.cif,-0.00015858561,-1.904631586690921,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2GeC_gen_8871_relaxed.cif,-0.6277101,Lu2GeC_gen_8871,4.5,1.5
MatterGen-base,formula_LuCd2Hg_gen_8026_relaxed.cif,-0.0014829338,-1.140643145105498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuCd2Hg_gen_8026_relaxed.cif,-0.2720441,LuCd2Hg_gen_8026,8.0,0.0
MatterGen-base,formula_LiLaTbRu_gen_5463_relaxed.cif,-0.0011570528,-1.144734866832771,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaTbRu_gen_5463_relaxed.cif,-0.20934734,LiLaTbRu_gen_5463,7.0,3.3166247903554
MatterGen-base,formula_LiLa_gen_7279_relaxed.cif,-0.0007482171,-8.074492696125434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa_gen_7279_relaxed.cif,0.16181976,LiLa_gen_7279,8.5,4.5
MatterGen-base,formula_Lu3In_gen_8103_relaxed.cif,0.00019165128,-3.035199990548536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu3In_gen_8103_relaxed.cif,-0.23742756,Lu3In_gen_8103,12.0,0.0
MatterGen-base,formula_LiLa2Tl_gen_1890_relaxed.cif,-0.0008674376,-6.516110378063516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa2Tl_gen_1890_relaxed.cif,-0.20575586,LiLa2Tl_gen_1890,8.0,0.0
MatterGen-base,formula_MnTl3Zn2Cl9_gen_495_relaxed.cif,1.0004661,-0.4341660793064354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTl3Zn2Cl9_gen_495_relaxed.cif,-1.4169968,MnTl3Zn2Cl9_gen_495,2.1333333333333333,1.14697670227235
MatterGen-base,formula_LiIn_gen_2351_relaxed.cif,-0.0029211454,-5.1282198834947335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiIn_gen_2351_relaxed.cif,-0.27386123,LiIn_gen_2351,8.0,0.0
MatterGen-base,formula_LiPrSi_gen_2857_relaxed.cif,0.0002040863,-1.1195047738895445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrSi_gen_2857_relaxed.cif,-0.51751393,LiPrSi_gen_2857,6.0,4.242640687119285
MatterGen-base,formula_Lu_gen_8432_relaxed.cif,-0.0003793463,-5.953794866227605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu_gen_8432_relaxed.cif,0.008067071,Lu_gen_8432,12.0,0.0
MatterGen-base,formula_MgNi2HPd_gen_10292_relaxed.cif,-0.0006382428,-2.2464808711619565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgNi2HPd_gen_10292_relaxed.cif,-0.31428552,MgNi2HPd_gen_10292,4.8,3.919183588453085
MatterGen-base,formula_Na3ZrCl6_gen_2101_relaxed.cif,0.9996278,-3.486983794916536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3ZrCl6_gen_2101_relaxed.cif,-2.152758,Na3ZrCl6_gen_2101,3.3,1.676305461424021
MatterGen-base,formula_MgTlIn2_gen_7833_relaxed.cif,-0.000635311,-3.9070650148309104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTlIn2_gen_7833_relaxed.cif,-0.019450575,MgTlIn2_gen_7833,12.0,0.0
MatterGen-base,formula_LiSm(PRu)2_gen_4005_relaxed.cif,-0.00040529668,-1.633244434537487e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSm(PRu)2_gen_4005_relaxed.cif,-0.9490206,LiSm(PRu)2_gen_4005,6.666666666666667,2.68741924943285
MatterGen-base,formula_LiPbI3_gen_3484_relaxed.cif,0.9980204,-0.7831671682739116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPbI3_gen_3484_relaxed.cif,-0.8790971,LiPbI3_gen_3484,2.6,1.6248076809271923
MatterGen-base,formula_Mg2Ga2Au7_gen_179_relaxed.cif,0.001781717,-6.760289048529986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Ga2Au7_gen_179_relaxed.cif,-0.37694466,Mg2Ga2Au7_gen_179,7.090909090909091,1.7296634173127678
MatterGen-base,formula_MgZrCr4_gen_9667_relaxed.cif,0.0054412372,-3.752477556497084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZrCr4_gen_9667_relaxed.cif,0.027903333,MgZrCr4_gen_9667,9.333333333333334,4.714045207910316
MatterGen-base,formula_MgTlBi2_gen_997_relaxed.cif,-0.0015351996,-0.6299797555995259,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTlBi2_gen_997_relaxed.cif,-0.09449518,MgTlBi2_gen_997,4.25,1.6393596310755
MatterGen-base,formula_Mg(MnCl4)3_gen_11529_relaxed.cif,1.0043626,-1.3112910224347198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg(MnCl4)3_gen_11529_relaxed.cif,-1.5714934,Mg(MnCl4)3_gen_11529,2.375,1.4947825928876748
MatterGen-base,formula_LiNdSbAu_gen_11234_relaxed.cif,0.99889123,-0.0360738915815155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNdSbAu_gen_11234_relaxed.cif,-0.8446815,LiNdSbAu_gen_11234,7.0,0.7071067811865476
MatterGen-base,formula_MnCo2ReH_gen_11164_relaxed.cif,-0.0008402094,-0.6543407159244442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCo2ReH_gen_11164_relaxed.cif,-0.041403294,MnCo2ReH_gen_11164,2.2,1.469693845669907
MatterGen-base,formula_Lu3Al3Ge2Pt_gen_11272_relaxed.cif,2.7623028e-05,-9.03715604634521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu3Al3Ge2Pt_gen_11272_relaxed.cif,-0.87694347,Lu3Al3Ge2Pt_gen_11272,6.666666666666667,1.699673171197595
MatterGen-base,formula_MgTi(MoO3)2_gen_5195_relaxed.cif,0.8643743,-0.6929184116908708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTi(MoO3)2_gen_5195_relaxed.cif,-2.5031593,MgTi(MoO3)2_gen_5195,3.7,1.268857754044952
MatterGen-base,formula_LiTm2B6O11_gen_5596_relaxed.cif,0.9995445,-0.1586234096601884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTm2B6O11_gen_5596_relaxed.cif,-3.0192845,LiTm2B6O11_gen_5596,2.05,1.16081867662439
MatterGen-base,formula_LiMn(PbSe2)2_gen_5915_relaxed.cif,0.9972553,-0.2670986953506153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMn(PbSe2)2_gen_5915_relaxed.cif,-0.69074404,LiMn(PbSe2)2_gen_5915,4.5,1.5
MatterGen-base,formula_MnTl4Ag3F12_gen_9976_relaxed.cif,0.000706695,-1.2400615577908942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTl4Ag3F12_gen_9976_relaxed.cif,-1.976219,MnTl4Ag3F12_gen_9976,3.5,3.2326459750489227
MatterGen-base,formula_Na3Tm3InSe8_gen_6946_relaxed.cif,1.0007247,-8.095391386814941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Tm3InSe8_gen_6946_relaxed.cif,-1.5942006,Na3Tm3InSe8_gen_6946,5.6,0.4898979485566356
MatterGen-base,formula_MnV3Au_gen_565_relaxed.cif,-0.0011297241,-2.7269059451361115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnV3Au_gen_565_relaxed.cif,-0.058863208,MnV3Au_gen_565,3.6,3.3823069050575527
MatterGen-base,formula_Na2SmPbF8_gen_8410_relaxed.cif,0.983243,-8.10095455531267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SmPbF8_gen_8410_relaxed.cif,-3.3728967,Na2SmPbF8_gen_8410,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Mg6CdGa3_gen_1243_relaxed.cif,-0.00016902387,-9.552478273005473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg6CdGa3_gen_1243_relaxed.cif,-0.13311905,Mg6CdGa3_gen_1243,6.85,1.5898113095584647
MatterGen-base,formula_Na5LaZn2O6_gen_1679_relaxed.cif,0.9993938,-0.29530745035447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5LaZn2O6_gen_1679_relaxed.cif,-2.0641627,Na5LaZn2O6_gen_1679,2.357142857142857,1.2309777099724346
MatterGen-base,formula_LiY2ErC_gen_4_relaxed.cif,-0.0020135418,-1.1343760591465037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY2ErC_gen_4_relaxed.cif,-0.23461002,LiY2ErC_gen_4,4.8,3.919183588453085
MatterGen-base,formula_Na2TiCd3O6_gen_9375_relaxed.cif,1.0001001,-1.3316495948042957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TiCd3O6_gen_9375_relaxed.cif,-1.9973589,Na2TiCd3O6_gen_9375,3.3333333333333335,1.8408935028645437
MatterGen-base,formula_Mg3MnI8_gen_11670_relaxed.cif,0.9983622,-0.0247499000511355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3MnI8_gen_11670_relaxed.cif,-0.9047954,Mg3MnI8_gen_11670,4.0,1.4142135623730951
MatterGen-base,formula_MgSc3Co2_gen_6785_relaxed.cif,6.206706e-05,-1.184955810266586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSc3Co2_gen_6785_relaxed.cif,-0.30039683,MgSc3Co2_gen_6785,7.333333333333333,2.748737083745107
MatterGen-base,formula_Na2SnPb_gen_8960_relaxed.cif,-0.0013708919,-4.13097208892607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SnPb_gen_8960_relaxed.cif,-0.17766075,Na2SnPb_gen_8960,12.0,0.0
MatterGen-base,formula_Na2Tm2MnO6_gen_56_relaxed.cif,0.9999707,-1.9332242002763498e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Tm2MnO6_gen_56_relaxed.cif,-2.8877542,Na2Tm2MnO6_gen_56,2.909090909090909,2.193152378511785
MatterGen-base,formula_Na3Pr2ScSe6_gen_1267_relaxed.cif,1.0004733,-8.947870819819974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Pr2ScSe6_gen_1267_relaxed.cif,-1.7920858,Na3Pr2ScSe6_gen_1267,5.5,0.5
MatterGen-base,formula_MgPb3_gen_5017_relaxed.cif,-0.00034235045,-6.481713726452612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgPb3_gen_5017_relaxed.cif,-0.03757623,MgPb3_gen_5017,10.5,1.5
MatterGen-base,formula_MgZnAu_gen_8528_relaxed.cif,-0.00018263608,-1.0410908596597257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZnAu_gen_8528_relaxed.cif,-0.37038085,MgZnAu_gen_8528,8.333333333333334,0.4714045207910317
MatterGen-base,formula_MnPRh_gen_9015_relaxed.cif,-0.0026387796,-1.43589725680668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnPRh_gen_9015_relaxed.cif,-0.61896455,MnPRh_gen_9015,5.333333333333333,2.0548046676563256
MatterGen-base,formula_LiTb(GaRh)2_gen_2613_relaxed.cif,-0.0015280135,-1.195993923123426,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb(GaRh)2_gen_2613_relaxed.cif,-0.71891963,LiTb(GaRh)2_gen_2613,7.0,4.281744192888376
MatterGen-base,formula_Na5TlHgPb2_gen_694_relaxed.cif,-0.0016132407,-0.0748813168643295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5TlHgPb2_gen_694_relaxed.cif,-0.19561012,Na5TlHgPb2_gen_694,9.11111111111111,1.5947444549341472
MatterGen-base,formula_LiLa2SmS5_gen_9651_relaxed.cif,0.9976951,-0.0328560280413155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa2SmS5_gen_9651_relaxed.cif,-2.3412848,LiLa2SmS5_gen_9651,4.111111111111111,2.6434171674156266
MatterGen-base,formula_MgIn_gen_846_relaxed.cif,-0.00020986795,-6.523044604479854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgIn_gen_846_relaxed.cif,-0.062918454,MgIn_gen_846,12.0,0.0
MatterGen-base,formula_Na3Tm2BiO6_gen_3694_relaxed.cif,1.0005648,-1.4229045518359537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Tm2BiO6_gen_3694_relaxed.cif,-2.7575438,Na3Tm2BiO6_gen_3694,5.0,1.0
MatterGen-base,formula_Na2In3Pb13_gen_5927_relaxed.cif,-0.0014577061,-6.95398957642448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2In3Pb13_gen_5927_relaxed.cif,-0.06899095,Na2In3Pb13_gen_5927,12.0,0.0
MatterGen-base,formula_MgCd(PdAu)2_gen_11613_relaxed.cif,-5.8807433e-05,-1.1141191989534514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCd(PdAu)2_gen_11613_relaxed.cif,-0.41591483,MgCd(PdAu)2_gen_11613,7.666666666666667,0.4714045207910317
MatterGen-base,formula_Mg(GaNi)2_gen_5710_relaxed.cif,-1.3228506e-05,-1.1379716816168849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg(GaNi)2_gen_5710_relaxed.cif,-0.37676507,Mg(GaNi)2_gen_5710,7.6,3.2
MatterGen-base,formula_Na2LaPr_gen_10750_relaxed.cif,7.682294e-05,-4.8954574336945154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2LaPr_gen_10750_relaxed.cif,0.027016655,Na2LaPr_gen_10750,12.0,0.0
MatterGen-base,formula_Mg2Cd3Cu5_gen_9002_relaxed.cif,-0.002288416,-0.0123949676337161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Cd3Cu5_gen_9002_relaxed.cif,-0.09423443,Mg2Cd3Cu5_gen_9002,7.7,3.1
MatterGen-base,formula_Na4TbHoO6_gen_6274_relaxed.cif,1.0004585,-2.031076412377857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4TbHoO6_gen_6274_relaxed.cif,-2.5169647,Na4TbHoO6_gen_6274,4.833333333333333,1.2133516482134197
MatterGen-base,formula_LiTmAgPb_gen_806_relaxed.cif,-0.00060446933,-0.9620293143604646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTmAgPb_gen_806_relaxed.cif,-0.31995296,LiTmAgPb_gen_806,8.0,0.0
MatterGen-base,formula_MnZn2Au_gen_10329_relaxed.cif,-0.0011283532,-9.188843236770889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnZn2Au_gen_10329_relaxed.cif,-0.007173434,MnZn2Au_gen_10329,12.0,0.0
MatterGen-base,formula_MgCdPbF6_gen_4247_relaxed.cif,0.9992732,-1.3031125411798396e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCdPbF6_gen_4247_relaxed.cif,-2.969188,MgCdPbF6_gen_4247,2.6666666666666665,2.357022603955158
MatterGen-base,formula_MgSnHg_gen_9200_relaxed.cif,-0.0019859187,-9.190982875032712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSnHg_gen_9200_relaxed.cif,-0.10805656,MgSnHg_gen_9200,12.0,0.0
MatterGen-base,formula_LiMnGe2_gen_3333_relaxed.cif,-0.0005218908,-0.2917345488338442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnGe2_gen_3333_relaxed.cif,-0.03793478,LiMnGe2_gen_3333,12.0,0.0
MatterGen-base,formula_LiPr(AgCl3)2_gen_3903_relaxed.cif,1.0027236,-0.205000059134656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr(AgCl3)2_gen_3903_relaxed.cif,-1.8166287,LiPr(AgCl3)2_gen_3903,3.6,1.2
MatterGen-base,formula_Na4LiCe3S8_gen_8571_relaxed.cif,1.0000739,-1.0475065981023716e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4LiCe3S8_gen_8571_relaxed.cif,-1.8761393,Na4LiCe3S8_gen_8571,6.0,0.0
MatterGen-base,formula_LiLaCdIn_gen_8868_relaxed.cif,-0.0020285323,-0.3927559790395037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaCdIn_gen_8868_relaxed.cif,-0.3534212,LiLaCdIn_gen_8868,8.0,0.0
MatterGen-base,formula_MgBePt2_gen_2325_relaxed.cif,-0.0013298951,-1.9714003671427136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBePt2_gen_2325_relaxed.cif,-0.717903,MgBePt2_gen_2325,8.0,0.0
MatterGen-base,formula_LiRu_gen_5932_relaxed.cif,-0.0010882989,-0.8838317188626126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiRu_gen_5932_relaxed.cif,0.007458672,LiRu_gen_5932,12.0,0.0
MatterGen-base,formula_Mg2InPb_gen_3141_relaxed.cif,-0.00059472397,-0.0253789603437411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2InPb_gen_3141_relaxed.cif,-0.026679903,Mg2InPb_gen_3141,12.0,0.0
MatterGen-base,formula_Lu2PdAu_gen_10213_relaxed.cif,-0.00034707412,-0.8163535853857575,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2PdAu_gen_10213_relaxed.cif,-0.92655504,Lu2PdAu_gen_10213,8.0,0.0
MatterGen-base,formula_LiY3Tm3S8_gen_1338_relaxed.cif,0.03570793,4.9621556545873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY3Tm3S8_gen_1338_relaxed.cif,-2.2921278,LiY3Tm3S8_gen_1338,5.6,0.4898979485566356
MatterGen-base,formula_LiLaTbIn_gen_3301_relaxed.cif,-0.0016100965,5.7273042944528484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaTbIn_gen_3301_relaxed.cif,-0.24285242,LiLaTbIn_gen_3301,8.0,0.0
MatterGen-base,formula_Na3PrBi2F12_gen_4974_relaxed.cif,1.0000354,-1.660075633375698e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3PrBi2F12_gen_4974_relaxed.cif,-3.1943169,Na3PrBi2F12_gen_4974,3.3333333333333335,1.49071198499986
MatterGen-base,formula_Na5(OF2)2_gen_11527_relaxed.cif,1.000434,-1.748121954025629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5(OF2)2_gen_11527_relaxed.cif,-2.429321,Na5(OF2)2_gen_11527,3.8181818181818183,1.5850541612875175
MatterGen-base,formula_LiY2ScHg4_gen_1798_relaxed.cif,-0.0021567494,-9.19572903597916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY2ScHg4_gen_1798_relaxed.cif,-0.46895656,LiY2ScHg4_gen_1798,8.0,0.0
MatterGen-base,formula_Na(TlBr2)3_gen_11144_relaxed.cif,0.9975579,-0.0196400471085378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(TlBr2)3_gen_11144_relaxed.cif,-1.1268955,Na(TlBr2)3_gen_11144,3.6,1.9595917942265426
MatterGen-base,formula_LiSmAl2_gen_9432_relaxed.cif,-0.0009353012,-1.0115751179164717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSmAl2_gen_9432_relaxed.cif,-0.31558502,LiSmAl2_gen_9432,7.5,2.8722813232690143
MatterGen-base,formula_Na2Hg5Pb_gen_999_relaxed.cif,-0.002589278,-0.4381503467771202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Hg5Pb_gen_999_relaxed.cif,-0.20488045,Na2Hg5Pb_gen_999,8.0,0.0
MatterGen-base,formula_Na4Ho3TmTe8_gen_5064_relaxed.cif,0.9999987,-9.292836617858194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Ho3TmTe8_gen_5064_relaxed.cif,-1.4688156,Na4Ho3TmTe8_gen_5064,6.0,0.0
MatterGen-base,formula_MnTe2Br_gen_5948_relaxed.cif,0.0011078641,-0.2065019177849508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTe2Br_gen_5948_relaxed.cif,-0.5990479,MnTe2Br_gen_5948,4.0,1.4142135623730951
MatterGen-base,formula_LiPr3Rh2_gen_7082_relaxed.cif,0.00023994222,-0.0112517269809619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr3Rh2_gen_7082_relaxed.cif,-0.5252131,LiPr3Rh2_gen_7082,4.666666666666667,1.7480147469502527
MatterGen-base,formula_Mo3Ir7_gen_7453_relaxed.cif,-0.0014616475,-7.7523099273047e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mo3Ir7_gen_7453_relaxed.cif,-0.32831883,Mo3Ir7_gen_7453,12.0,0.0
MatterGen-base,formula_Mg3Pd9Au8_gen_2529_relaxed.cif,-0.00036685914,-1.6856657815891996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3Pd9Au8_gen_2529_relaxed.cif,-0.37217784,Mg3Pd9Au8_gen_2529,11.55,0.8046738469715539
MatterGen-base,formula_MnCrAg2SbS6_gen_2595_relaxed.cif,0.0042547546,-0.0360775678278083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCrAg2SbS6_gen_2595_relaxed.cif,-0.6911535,MnCrAg2SbS6_gen_2595,3.6363636363636362,1.4937887931959077
MatterGen-base,formula_Lu3In3Co2_gen_7373_relaxed.cif,-0.000112213194,-6.34282529175206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu3In3Co2_gen_7373_relaxed.cif,-0.38417357,Lu3In3Co2_gen_7373,6.75,1.299038105676658
MatterGen-base,formula_Na4Tl2In2Pb_gen_5028_relaxed.cif,-0.0005568713,-0.109846211451337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Tl2In2Pb_gen_5028_relaxed.cif,-0.13572443,Na4Tl2In2Pb_gen_5028,7.888888888888889,1.4487116456005886
MatterGen-base,formula_Na(MgSb)2_gen_2181_relaxed.cif,-0.0022542365,-0.5451269815293308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(MgSb)2_gen_2181_relaxed.cif,-0.40321243,Na(MgSb)2_gen_2181,4.4,0.7999999999999999
MatterGen-base,formula_LiMnF4_gen_2167_relaxed.cif,0.99967897,-0.0898500453542784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnF4_gen_2167_relaxed.cif,-2.9045455,LiMnF4_gen_2167,2.6666666666666665,1.1055415967851332
MatterGen-base,formula_Na2TiVO4_gen_2095_relaxed.cif,0.00093591586,-1.8935742748355944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TiVO4_gen_2095_relaxed.cif,-2.5625498,Na2TiVO4_gen_2095,4.5,1.5
MatterGen-base,formula_Na3Tb(YTe3)2_gen_10921_relaxed.cif,0.9996648,-1.195082988758931e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Tb(YTe3)2_gen_10921_relaxed.cif,-1.4762988,Na3Tb(YTe3)2_gen_10921,6.0,0.0
MatterGen-base,formula_LiZn_gen_2141_relaxed.cif,-0.002869334,-9.099762973576625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZn_gen_2141_relaxed.cif,-0.21074118,LiZn_gen_2141,8.0,0.0
MatterGen-base,formula_Na2CePtCl8_gen_9565_relaxed.cif,1.0020304,-0.3204837307726152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CePtCl8_gen_9565_relaxed.cif,-1.9580925,Na2CePtCl8_gen_9565,2.6666666666666665,1.7950549357115015
MatterGen-base,formula_LuGa2Ru_gen_4583_relaxed.cif,-0.0010398291,-1.0963792908288812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuGa2Ru_gen_4583_relaxed.cif,-0.58576494,LuGa2Ru_gen_4583,5.5,1.6583123951777
MatterGen-base,formula_MgBi2W3O14_gen_9246_relaxed.cif,0.9992422,-0.296575896485957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBi2W3O14_gen_9246_relaxed.cif,-2.0046208,MgBi2W3O14_gen_9246,2.25,1.3738631664034087
MatterGen-base,formula_MgBe2Pt3_gen_8575_relaxed.cif,-0.0011350922,-9.711173461154097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBe2Pt3_gen_8575_relaxed.cif,-0.7682713,MgBe2Pt3_gen_8575,7.333333333333333,2.748737083745107
MatterGen-base,formula_LiNiP2Ru_gen_8284_relaxed.cif,-0.0032008365,-0.4686754345968399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNiP2Ru_gen_8284_relaxed.cif,-0.63931346,LiNiP2Ru_gen_8284,6.8,4.621688003316537
MatterGen-base,formula_MnTlPO4_gen_2185_relaxed.cif,1.0008187,-0.6738309689392085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTlPO4_gen_2185_relaxed.cif,-2.2365038,MnTlPO4_gen_2185,2.142857142857143,1.8844151368961315
MatterGen-base,formula_Na3Cu3(SbCl6)2_gen_3396_relaxed.cif,1.0012285,-0.2061418435654455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Cu3(SbCl6)2_gen_3396_relaxed.cif,-1.3980693,Na3Cu3(SbCl6)2_gen_3396,2.8,1.5362291495737217
MatterGen-base,formula_LiInHg2_gen_4960_relaxed.cif,-0.0032260343,-8.97227527885784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiInHg2_gen_4960_relaxed.cif,-0.2372765,LiInHg2_gen_4960,7.5,2.8722813232690143
MatterGen-base,formula_Na2CoCuH6_gen_7726_relaxed.cif,-0.0009084791,-1.991049939807518e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CoCuH6_gen_7726_relaxed.cif,-0.25297216,Na2CoCuH6_gen_7726,3.6,3.32264954516723
MatterGen-base,formula_MgZn2Cd2Ag_gen_5544_relaxed.cif,-0.0005711466,-0.67081928090626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZn2Cd2Ag_gen_5544_relaxed.cif,-0.097861044,MgZn2Cd2Ag_gen_5544,9.166666666666666,1.21335164821342
MatterGen-base,formula_Mn2AgBr7_gen_10494_relaxed.cif,0.9984925,-0.2369872062125804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2AgBr7_gen_10494_relaxed.cif,-0.9567698,Mn2AgBr7_gen_10494,2.55,1.2835497652993437
MatterGen-base,formula_LiMgPb_gen_5085_relaxed.cif,-0.00073075294,-0.0225669779680446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgPb_gen_5085_relaxed.cif,-0.17661296,LiMgPb_gen_5085,10.0,0.0
MatterGen-base,formula_LiTlPb_gen_2317_relaxed.cif,0.00032658502,4.0373123992329726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTlPb_gen_2317_relaxed.cif,-0.17408703,LiTlPb_gen_2317,8.0,1.632993161855452
MatterGen-base,formula_Na4NiRh3Se8_gen_8686_relaxed.cif,0.002752237,-9.6168871421518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4NiRh3Se8_gen_8686_relaxed.cif,-0.82241654,Na4NiRh3Se8_gen_8686,4.5,1.5
MatterGen-base,formula_Na2TmAgF6_gen_6154_relaxed.cif,1.0009826,-0.0457752509862802,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TmAgF6_gen_6154_relaxed.cif,-3.2908251,Na2TmAgF6_gen_6154,3.6,1.6248076809271923
MatterGen-base,formula_Na2TlCuCl5_gen_3421_relaxed.cif,1.0002315,-2.548797524206689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TlCuCl5_gen_3421_relaxed.cif,-1.5430048,Na2TlCuCl5_gen_3421,4.0,3.2998316455372216
MatterGen-base,formula_Na2Tm(NiTe3)2_gen_2257_relaxed.cif,0.99855983,-0.5515571622575274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Tm(NiTe3)2_gen_2257_relaxed.cif,-0.844617,Na2Tm(NiTe3)2_gen_2257,3.8181818181818183,1.9917183909278766
MatterGen-base,formula_MnNi2SnF8_gen_6910_relaxed.cif,0.9908148,-1.2567071929388232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnNi2SnF8_gen_6910_relaxed.cif,-2.4893866,MnNi2SnF8_gen_6910,3.5,1.8027756377319946
MatterGen-base,formula_MgPb2_gen_3433_relaxed.cif,-0.0016956069,-6.252626921068863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgPb2_gen_3433_relaxed.cif,-0.01715444,MgPb2_gen_3433,9.666666666666666,1.247219128924647
MatterGen-base,formula_MnCrRh2_gen_4801_relaxed.cif,-0.0018354245,-1.298964669710306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCrRh2_gen_4801_relaxed.cif,-0.15367426,MnCrRh2_gen_4801,12.0,0.0
MatterGen-base,formula_Mg4BeB4O11_gen_6529_relaxed.cif,0.9997027,-0.2487296665599908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg4BeB4O11_gen_6529_relaxed.cif,-3.0275247,Mg4BeB4O11_gen_6529,2.3,1.3076696830622019
MatterGen-base,formula_Mg8BiPb7_gen_8576_relaxed.cif,-0.0013497733,-8.114224154851937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg8BiPb7_gen_8576_relaxed.cif,0.005718097,Mg8BiPb7_gen_8576,11.5,0.7905694150420949
MatterGen-base,formula_Na3Y4MnO8_gen_5411_relaxed.cif,1.0013503,-0.7250941437019417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Y4MnO8_gen_5411_relaxed.cif,-2.9561117,Na3Y4MnO8_gen_5411,3.75,1.479019945774904
MatterGen-base,formula_Na2Mn(IrS3)2_gen_1355_relaxed.cif,1.00172,-0.1249522693461069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Mn(IrS3)2_gen_1355_relaxed.cif,-0.964373,Na2Mn(IrS3)2_gen_1355,4.363636363636363,1.4937887931959075
MatterGen-base,formula_Mg3CdNi8_gen_4262_relaxed.cif,-0.0007320158,-1.112738538348756e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3CdNi8_gen_4262_relaxed.cif,-0.19828898,Mg3CdNi8_gen_4262,9.333333333333334,4.714045207910316
MatterGen-base,formula_Mg2AlCu(CO3)4_gen_4032_relaxed.cif,1.000001,-0.1896760628959767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2AlCu(CO3)4_gen_4032_relaxed.cif,-2.2002006,Mg2AlCu(CO3)4_gen_4032,2.05,1.4654350889752845
MatterGen-base,formula_Na2Zr(CuSe2)2_gen_7200_relaxed.cif,1.0006094,-1.1626465652838333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Zr(CuSe2)2_gen_7200_relaxed.cif,-1.0344204,Na2Zr(CuSe2)2_gen_7200,4.0,2.160246899469287
MatterGen-base,formula_Mg3ZrCd2_gen_11233_relaxed.cif,-6.162375e-05,-1.321092593872029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3ZrCd2_gen_11233_relaxed.cif,-0.10253501,Mg3ZrCd2_gen_11233,12.0,0.0
MatterGen-base,formula_Mg2NbVCr2(FeO6)2_gen_4480_relaxed.cif,0.998901,-0.3612052236013733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2NbVCr2(FeO6)2_gen_4480_relaxed.cif,-2.4765646,Mg2NbVCr2(FeO6)2_gen_4480,3.95,1.1608186766243902
MatterGen-base,formula_Na2Sr2Cu(RuO4)2_gen_3741_relaxed.cif,0.99855936,-1.800419846425056e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sr2Cu(RuO4)2_gen_3741_relaxed.cif,-1.9445863,Na2Sr2Cu(RuO4)2_gen_3741,2.6666666666666665,1.776388345929897
MatterGen-base,formula_MgGaAg2_gen_481_relaxed.cif,-0.00043944642,-8.824431663957594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgGaAg2_gen_481_relaxed.cif,-0.18302403,MgGaAg2_gen_481,12.0,0.0
MatterGen-base,formula_LiYPb2_gen_5541_relaxed.cif,-0.0021843351,-0.511421632823824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYPb2_gen_5541_relaxed.cif,-0.42676467,LiYPb2_gen_5541,12.0,0.0
MatterGen-base,formula_Mg(POs)2_gen_653_relaxed.cif,0.00023230165,-9.441991625128717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg(POs)2_gen_653_relaxed.cif,-0.37441885,Mg(POs)2_gen_653,7.2,5.418486873657627
MatterGen-base,formula_MnIn2HF6_gen_6306_relaxed.cif,1.0006118,-0.4122520031024688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnIn2HF6_gen_6306_relaxed.cif,-2.2553349,MnIn2HF6_gen_6306,2.0,1.3416407864998738
MatterGen-base,formula_Na2Tl2Bi2Au5_gen_3130_relaxed.cif,-0.0007678941,-2.8303635244298466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Tl2Bi2Au5_gen_3130_relaxed.cif,-0.21130748,Na2Tl2Bi2Au5_gen_3130,4.636363636363637,1.6663911618021234
MatterGen-base,formula_Na4Ni(BiH)2_gen_1740_relaxed.cif,-0.0004399158,-1.641416488463774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Ni(BiH)2_gen_1740_relaxed.cif,-0.27320802,Na4Ni(BiH)2_gen_1740,1.3333333333333333,0.4714045207910317
MatterGen-base,formula_Na3In2F10_gen_4188_relaxed.cif,1.0010884,-0.231850005519165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3In2F10_gen_4188_relaxed.cif,-2.9093845,Na3In2F10_gen_4188,2.933333333333333,2.2050447211388304
MatterGen-base,formula_LiMnCrSe4_gen_11397_relaxed.cif,-0.001340203,-0.0455157516655188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnCrSe4_gen_11397_relaxed.cif,-0.90427196,LiMnCrSe4_gen_11397,5.0,1.0690449676496976
MatterGen-base,formula_MnNbSe4_gen_8420_relaxed.cif,0.00015655532,-0.9832568295962876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnNbSe4_gen_8420_relaxed.cif,-0.95915437,MnNbSe4_gen_8420,4.0,1.4142135623730951
MatterGen-base,formula_MgSiIr2_gen_1518_relaxed.cif,0.0007799193,-1.4336003551743175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSiIr2_gen_1518_relaxed.cif,-0.49539217,MgSiIr2_gen_1518,8.0,0.0
MatterGen-base,formula_LuSnRuRh_gen_6383_relaxed.cif,-0.0005041994,-4.963363358991989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuSnRuRh_gen_6383_relaxed.cif,-0.65979254,LuSnRuRh_gen_6383,8.0,0.0
MatterGen-base,formula_Mo3CBr7_gen_8071_relaxed.cif,0.9993987,-0.0738738336929873,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mo3CBr7_gen_8071_relaxed.cif,-0.90016484,Mo3CBr7_gen_8071,1.9090909090909092,0.6680426571226848
MatterGen-base,formula_N2O5_gen_3488_relaxed.cif,0.99975765,-1.2246048451436915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_N2O5_gen_3488_relaxed.cif,-0.754043,N2O5_gen_3488,1.2857142857142858,0.45175395145262565
MatterGen-base,formula_Mn2FeB2_gen_2455_relaxed.cif,-0.0003803335,-2.428288265705007e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2FeB2_gen_2455_relaxed.cif,-0.43064716,Mn2FeB2_gen_2455,3.6,2.244994432064365
MatterGen-base,formula_Mn7B3_gen_8030_relaxed.cif,-0.002463933,-3.358944574469726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn7B3_gen_8030_relaxed.cif,-0.35418147,Mn7B3_gen_8030,4.6,1.6248076809271923
MatterGen-base,formula_MnAgO2_gen_9441_relaxed.cif,0.99253833,-0.2012065619240986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnAgO2_gen_9441_relaxed.cif,-1.3794446,MnAgO2_gen_9441,3.0,0.7071067811865476
MatterGen-base,formula_Na5Li(TeSe4)2_gen_9337_relaxed.cif,0.9983331,-0.0534039173588027,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Li(TeSe4)2_gen_9337_relaxed.cif,-0.85412467,Na5Li(TeSe4)2_gen_9337,2.8125,1.5090870584562046
MatterGen-base,formula_MnIrOs_gen_7804_relaxed.cif,-0.0026185364,-0.0560418248826141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnIrOs_gen_7804_relaxed.cif,-0.15943098,MnIrOs_gen_7804,12.0,0.0
MatterGen-base,formula_MoPRu_gen_3544_relaxed.cif,0.00015698746,1.9371464171085707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MoPRu_gen_3544_relaxed.cif,-0.49798304,MoPRu_gen_3544,4.0,2.160246899469287
MatterGen-base,formula_LiLaZnGe2_gen_7089_relaxed.cif,-0.0016100667,-0.0934250465797486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaZnGe2_gen_7089_relaxed.cif,-0.5949671,LiLaZnGe2_gen_7089,6.8,4.621688003316537
MatterGen-base,formula_LiZn2Ni3F12_gen_11665_relaxed.cif,1.0005592,-5.768143065137022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZn2Ni3F12_gen_11665_relaxed.cif,-2.4086306,LiZn2Ni3F12_gen_11665,3.888888888888889,1.523478800089121
MatterGen-base,formula_MgSc3Ga_gen_9594_relaxed.cif,-0.0015843213,-0.0566050212508875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSc3Ga_gen_9594_relaxed.cif,-0.25820526,MgSc3Ga_gen_9594,6.8,5.075431016179809
MatterGen-base,formula_MgTiNbV4O11_gen_10619_relaxed.cif,1.0000933,-0.1668880653592463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTiNbV4O11_gen_10619_relaxed.cif,-2.8113186,MgTiNbV4O11_gen_10619,3.3333333333333335,1.7320508075688772
MatterGen-base,formula_MgZr4Bi2Pb_gen_4169_relaxed.cif,8.016825e-06,-0.7271929519503683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZr4Bi2Pb_gen_4169_relaxed.cif,-0.26884544,MgZr4Bi2Pb_gen_4169,11.5,0.5
MatterGen-base,formula_Na2SiBPt6_gen_9421_relaxed.cif,-0.0029965714,-9.7502056644909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SiBPt6_gen_9421_relaxed.cif,-0.5241706,Na2SiBPt6_gen_9421,3.6,3.32264954516723
MatterGen-base,formula_LiLaHRh2_gen_2427_relaxed.cif,-0.0010947883,-0.08551431323755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaHRh2_gen_2427_relaxed.cif,-0.5097792,LiLaHRh2_gen_2427,4.0,5.019960159204453
MatterGen-base,formula_Na2VCuO4_gen_5665_relaxed.cif,0.9963776,-0.2423144505939394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2VCuO4_gen_5665_relaxed.cif,-2.011681,Na2VCuO4_gen_5665,2.5,1.5
MatterGen-base,formula_LiLaZnAu2_gen_9355_relaxed.cif,-0.002162721,-4.9817875278814976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaZnAu2_gen_9355_relaxed.cif,-0.6375213,LiLaZnAu2_gen_9355,5.2,1.469693845669907
MatterGen-base,formula_Na2TlIn2_gen_1863_relaxed.cif,-0.0013926774,-0.5390190225573182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TlIn2_gen_1863_relaxed.cif,-0.11106995,Na2TlIn2_gen_1863,4.4,1.3564659966250536
MatterGen-base,formula_LiTmPbSe3_gen_1627_relaxed.cif,0.99997973,-9.20242655351989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTmPbSe3_gen_1627_relaxed.cif,-1.3627504,LiTmPbSe3_gen_1627,4.166666666666667,2.2669117514559076
MatterGen-base,formula_Na3Sr5La_gen_11264_relaxed.cif,-0.0011768565,-0.6062442300322973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Sr5La_gen_11264_relaxed.cif,0.015440494,Na3Sr5La_gen_11264,6.666666666666667,1.247219128924647
MatterGen-base,formula_Mg3P4Ir2Ru3_gen_5631_relaxed.cif,-0.00090825185,-2.820130778797864,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3P4Ir2Ru3_gen_5631_relaxed.cif,-0.6117029,Mg3P4Ir2Ru3_gen_5631,3.8333333333333335,1.1426091000668408
MatterGen-base,formula_Mo3O8F_gen_2055_relaxed.cif,0.99941885,-0.6516963863916769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mo3O8F_gen_2055_relaxed.cif,-2.0971541,Mo3O8F_gen_2055,1.8333333333333333,1.0671873729054748
MatterGen-base,formula_Na(Dy3Te4)2_gen_6881_relaxed.cif,0.54522836,-6.063039574105401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(Dy3Te4)2_gen_6881_relaxed.cif,-1.5568206,Na(Dy3Te4)2_gen_6881,5.066666666666666,1.1813363431112902
MatterGen-base,formula_Na(AlGa2)5_gen_11953_relaxed.cif,-0.0013333224,-0.0062378177210094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(AlGa2)5_gen_11953_relaxed.cif,-0.10839243,Na(AlGa2)5_gen_11953,7.3125,1.4017288432503627
MatterGen-base,formula_LiY(Er4Se5)2_gen_9549_relaxed.cif,0.00020308048,-0.4866539132575233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY(Er4Se5)2_gen_9549_relaxed.cif,-1.9474756,LiY(Er4Se5)2_gen_9549,6.0,0.0
MatterGen-base,formula_Lu2GaAu_gen_1581_relaxed.cif,-0.0005944185,-5.743796601449036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2GaAu_gen_1581_relaxed.cif,-0.7734568,Lu2GaAu_gen_1581,8.0,0.0
MatterGen-base,formula_Na7AsSF2_gen_9787_relaxed.cif,0.99992347,-0.0384618817565288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na7AsSF2_gen_9787_relaxed.cif,-1.5490943,Na7AsSF2_gen_9787,3.090909090909091,1.8807418968706546
MatterGen-base,formula_Na3HgAu2_gen_2279_relaxed.cif,-2.9694289e-05,-1.2957938597634266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3HgAu2_gen_2279_relaxed.cif,-0.3362445,Na3HgAu2_gen_2279,8.666666666666666,1.4907119849998596
MatterGen-base,formula_MnZnCuAu_gen_11851_relaxed.cif,-0.00080563873,-0.7299556855380087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnZnCuAu_gen_11851_relaxed.cif,-0.01943405,MnZnCuAu_gen_11851,8.0,0.0
MatterGen-base,formula_Mg3Cd3Ni2Pd_gen_8070_relaxed.cif,-0.0012760982,-2.1541215099512545,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3Cd3Ni2Pd_gen_8070_relaxed.cif,-0.26504922,Mg3Cd3Ni2Pd_gen_8070,9.333333333333334,2.8674417556808756
MatterGen-base,formula_Na2ScTi(VCl6)2_gen_3284_relaxed.cif,1.0018302,-0.0146437367970567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2ScTi(VCl6)2_gen_3284_relaxed.cif,-1.981317,Na2ScTi(VCl6)2_gen_3284,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_MgCdAg2_gen_1725_relaxed.cif,-0.0015636347,-0.0177354285618099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCdAg2_gen_1725_relaxed.cif,-0.15068477,MgCdAg2_gen_1725,12.0,0.0
MatterGen-base,formula_Mg2CdTeO6_gen_6222_relaxed.cif,1.000863,-0.0919153759401011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2CdTeO6_gen_6222_relaxed.cif,-2.162776,Mg2CdTeO6_gen_6222,3.3,1.7916472867168916
MatterGen-base,formula_LiSm2Cu3As4_gen_3590_relaxed.cif,0.0005129054,-0.044772566416178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSm2Cu3As4_gen_3590_relaxed.cif,-0.72796524,LiSm2Cu3As4_gen_3590,6.8,4.621688003316537
MatterGen-base,formula_Na5Sb2Se7_gen_9218_relaxed.cif,0.99763846,-0.0927529038124328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Sb2Se7_gen_9218_relaxed.cif,-0.7876704,Na5Sb2Se7_gen_9218,2.642857142857143,1.8364228760260628
MatterGen-base,formula_Na4Cl9F5_gen_9924_relaxed.cif,1.0003223,-0.7592633492098283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Cl9F5_gen_9924_relaxed.cif,-1.4846848,Na4Cl9F5_gen_9924,1.6111111111111112,0.8258927081843614
MatterGen-base,formula_Na3Ho3I10_gen_731_relaxed.cif,0.9988555,-0.0105585393756295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Ho3I10_gen_731_relaxed.cif,-1.5382285,Na3Ho3I10_gen_731,4.3125,1.4017288432503627
MatterGen-base,formula_Na2MnTlCl6_gen_9879_relaxed.cif,1.0001873,-0.2244052399600619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2MnTlCl6_gen_9879_relaxed.cif,-1.7105509,Na2MnTlCl6_gen_9879,2.8,1.7204650534085253
MatterGen-base,formula_Na5Ga5Ge4_gen_171_relaxed.cif,-0.0008706264,-0.3119216314702977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Ga5Ge4_gen_171_relaxed.cif,-0.15014672,Na5Ga5Ge4_gen_171,4.785714285714286,0.8601138984851641
MatterGen-base,formula_MgSe2_gen_1144_relaxed.cif,1.000499,-0.9269160981447134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSe2_gen_1144_relaxed.cif,-0.6689887,MgSe2_gen_1144,3.3333333333333335,0.4714045207910317
MatterGen-base,formula_Na2TlCd4(SnHg)2_gen_10230_relaxed.cif,-0.0008873269,-0.1484331779517797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TlCd4(SnHg)2_gen_10230_relaxed.cif,-0.11542757,Na2TlCd4(SnHg)2_gen_10230,8.272727272727273,1.54277843167974
MatterGen-base,formula_Na4Tl2AsSe8_gen_2668_relaxed.cif,0.9998908,-0.0448244099901373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Tl2AsSe8_gen_2668_relaxed.cif,-0.815953,Na4Tl2AsSe8_gen_2668,2.6,1.5405626677721793
MatterGen-base,formula_Na2CuGeS4_gen_10313_relaxed.cif,0.99985385,-1.110014529693336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CuGeS4_gen_10313_relaxed.cif,-0.96174634,Na2CuGeS4_gen_10313,3.5,1.9364916731037085
MatterGen-base,formula_Na3Sb_gen_5837_relaxed.cif,0.9992546,-1.3879738584121843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Sb_gen_5837_relaxed.cif,-0.36398736,Na3Sb_gen_5837,8.0,0.0
MatterGen-base,formula_MgIn3_gen_3095_relaxed.cif,-0.0012164898,-0.2222226922442853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgIn3_gen_3095_relaxed.cif,-0.0017946213,MgIn3_gen_3095,12.0,0.0
MatterGen-base,formula_LiSn3_gen_3628_relaxed.cif,0.0010197312,-7.14132877076261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSn3_gen_3628_relaxed.cif,-0.15821287,LiSn3_gen_3628,12.0,0.0
MatterGen-base,formula_Na2In3Au2_gen_5824_relaxed.cif,-0.0018577427,-5.04713546164204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2In3Au2_gen_5824_relaxed.cif,-0.29957753,Na2In3Au2_gen_5824,4.571428571428571,0.9035079029052513
MatterGen-base,formula_LiSm5(RhO6)2_gen_4617_relaxed.cif,0.99805975,-2.6168461518264017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSm5(RhO6)2_gen_4617_relaxed.cif,-2.9638288,LiSm5(RhO6)2_gen_4617,4.3,2.238302928559939
MatterGen-base,formula_Na2TlNiBr6_gen_1565_relaxed.cif,0.00667499,-0.0196560184705959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TlNiBr6_gen_1565_relaxed.cif,-1.3112662,Na2TlNiBr6_gen_1565,3.0,2.449489742783178
MatterGen-base,formula_Na2GeP3Pd4_gen_7811_relaxed.cif,-0.0004934147,-0.0401481697974315,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2GeP3Pd4_gen_7811_relaxed.cif,-0.49985456,Na2GeP3Pd4_gen_7811,5.4,2.90516780926679
MatterGen-base,formula_LiV3O4_gen_10919_relaxed.cif,-0.00027490407,-1.9441906002403545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiV3O4_gen_10919_relaxed.cif,-2.2422075,LiV3O4_gen_10919,6.0,0.0
MatterGen-base,formula_Na2HoVO4_gen_8762_relaxed.cif,0.21096429,-6.720241378414956,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2HoVO4_gen_8762_relaxed.cif,-2.7343557,Na2HoVO4_gen_8762,4.5,1.5
MatterGen-base,formula_MgPbF6_gen_10317_relaxed.cif,1.000869,-1.1924407659635446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgPbF6_gen_10317_relaxed.cif,-2.8996682,MgPbF6_gen_10317,3.0,1.7320508075688772
MatterGen-base,formula_Na11Pb_gen_7906_relaxed.cif,-0.0035186112,-1.4346750475799308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na11Pb_gen_7906_relaxed.cif,-0.007762924,Na11Pb_gen_7906,10.5,1.8027756377319946
MatterGen-base,formula_LiLa2Al6Co_gen_4817_relaxed.cif,-0.00085921213,-1.3276550525983353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa2Al6Co_gen_4817_relaxed.cif,-0.43285882,LiLa2Al6Co_gen_4817,4.4,4.715930449020639
MatterGen-base,formula_LiSc(AuSe2)2_gen_6412_relaxed.cif,1.0007285,-0.4662631548077404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSc(AuSe2)2_gen_6412_relaxed.cif,-1.0525829,LiSc(AuSe2)2_gen_6412,3.0,1.5811388300841898
MatterGen-base,formula_LiV3(FeO3)4_gen_3013_relaxed.cif,0.9974474,-0.0665708444875734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiV3(FeO3)4_gen_3013_relaxed.cif,-2.0800593,LiV3(FeO3)4_gen_3013,3.95,1.2439855304624732
MatterGen-base,formula_LiYbPb_gen_3617_relaxed.cif,-0.0017088279,-9.419965724520017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYbPb_gen_3617_relaxed.cif,-0.48893166,LiYbPb_gen_3617,6.0,1.8257418583505538
MatterGen-base,formula_Mg2Zr3VN6_gen_9474_relaxed.cif,0.0016034618,1.541993757176534e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Zr3VN6_gen_9474_relaxed.cif,-1.5711391,Mg2Zr3VN6_gen_9474,6.0,0.0
MatterGen-base,formula_Lu4Al4Cu_gen_7220_relaxed.cif,0.00069161505,-0.0346690273058013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu4Al4Cu_gen_7220_relaxed.cif,-0.41011387,Lu4Al4Cu_gen_7220,5.055555555555555,2.738049228967024
MatterGen-base,formula_MnAlRh2_gen_3660_relaxed.cif,-0.0015421361,6.047558552556132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnAlRh2_gen_3660_relaxed.cif,-0.67435753,MnAlRh2_gen_3660,8.0,0.0
MatterGen-base,formula_LuBr4_gen_8388_relaxed.cif,0.99743986,-2.660507723346492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuBr4_gen_8388_relaxed.cif,-1.8760897,LuBr4_gen_8388,3.2,1.4696938456699067
MatterGen-base,formula_LiYb3_gen_7221_relaxed.cif,-0.0022370815,-0.1575593363680544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYb3_gen_7221_relaxed.cif,0.0036685765,LiYb3_gen_7221,8.0,0.0
MatterGen-base,formula_Na2TbF6_gen_8667_relaxed.cif,0.99983394,-1.2419326191235502,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TbF6_gen_8667_relaxed.cif,-3.4359605,Na2TbF6_gen_8667,3.3333333333333335,2.357022603955158
MatterGen-base,formula_Na2Hg6Pt_gen_2792_relaxed.cif,-0.0018319711,-1.7382917935604012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Hg6Pt_gen_2792_relaxed.cif,-0.1722769,Na2Hg6Pt_gen_2792,6.444444444444445,4.085505846855607
MatterGen-base,formula_MgAg6Pd3Au10_gen_3876_relaxed.cif,0.00020105764,-6.264259277903533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAg6Pd3Au10_gen_3876_relaxed.cif,-0.1469284,MgAg6Pd3Au10_gen_3876,12.0,0.0
MatterGen-base,formula_MgTaPtRh_gen_220_relaxed.cif,-0.00011815876,-0.4543682393826059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTaPtRh_gen_220_relaxed.cif,-0.6546732,MgTaPtRh_gen_220,12.0,0.0
MatterGen-base,formula_Mg2Zn2Cd2In_gen_5088_relaxed.cif,-0.0005842671,-0.231950555063138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Zn2Cd2In_gen_5088_relaxed.cif,-0.07692564,Mg2Zn2Cd2In_gen_5088,11.285714285714286,1.0301575072754254
MatterGen-base,formula_MgFe2Cu5O12_gen_5219_relaxed.cif,-0.0006820448,-2.3448613379580977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgFe2Cu5O12_gen_5219_relaxed.cif,-1.2390063,MgFe2Cu5O12_gen_5219,3.25,0.9937303457175896
MatterGen-base,formula_MnCrInS4_gen_9335_relaxed.cif,-0.00027003884,-0.0818445872135069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCrInS4_gen_9335_relaxed.cif,-0.8991902,MnCrInS4_gen_9335,4.285714285714286,1.4846149779161808
MatterGen-base,formula_LuCdAgAu_gen_5496_relaxed.cif,-0.0007032901,-0.6258965600206634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuCdAgAu_gen_5496_relaxed.cif,-0.48991233,LuCdAgAu_gen_5496,8.0,0.0
MatterGen-base,formula_Lu4(SiPt)3_gen_5404_relaxed.cif,0.00013371184,-4.392478724570951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu4(SiPt)3_gen_5404_relaxed.cif,-1.1702938,Lu4(SiPt)3_gen_5404,5.3,3.7960505792204615
MatterGen-base,formula_Mn2As2O7_gen_5949_relaxed.cif,0.99890184,-0.2121741783971648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2As2O7_gen_5949_relaxed.cif,-1.8456525,Mn2As2O7_gen_5949,2.1818181818181817,1.4024771473219555
MatterGen-base,formula_Na5Tl12Pb_gen_7532_relaxed.cif,0.0001687631,-0.0046190237283891,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Tl12Pb_gen_7532_relaxed.cif,-0.077798486,Na5Tl12Pb_gen_7532,9.61111111111111,1.1613636089092707
MatterGen-base,formula_Mn5Fe_gen_11379_relaxed.cif,-0.002748251,3.0004937859034285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn5Fe_gen_11379_relaxed.cif,0.06151451,Mn5Fe_gen_11379,12.0,0.0
MatterGen-base,formula_Na2TlIn4Hg11_gen_571_relaxed.cif,-0.0026703142,-0.0075379837525373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TlIn4Hg11_gen_571_relaxed.cif,-0.099130616,Na2TlIn4Hg11_gen_571,7.722222222222222,1.6263645742560497
MatterGen-base,formula_LiInNiAu_gen_5187_relaxed.cif,-0.0009433031,-1.137419433450483,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiInNiAu_gen_5187_relaxed.cif,-0.33758655,LiInNiAu_gen_5187,8.0,0.0
MatterGen-base,formula_LiNd2SmIn4_gen_8593_relaxed.cif,-0.00035730004,-1.1417815249479225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNd2SmIn4_gen_8593_relaxed.cif,-0.4529388,LiNd2SmIn4_gen_8593,8.0,0.0
MatterGen-base,formula_LuScTlZn_gen_11730_relaxed.cif,-0.00083662197,-7.490519446775422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuScTlZn_gen_11730_relaxed.cif,-0.3234867,LuScTlZn_gen_11730,8.0,0.0
MatterGen-base,formula_Na5(RhO)3_gen_3800_relaxed.cif,-0.0024109185,-1.7138139017132242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5(RhO)3_gen_3800_relaxed.cif,-0.7164799,Na5(RhO)3_gen_3800,2.1818181818181817,0.385694607919935
MatterGen-base,formula_MgSi4Ir2Pt_gen_11457_relaxed.cif,0.00068973005,-0.9877290479059568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSi4Ir2Pt_gen_11457_relaxed.cif,-0.5518614,MgSi4Ir2Pt_gen_11457,6.125,2.2043990110685496
MatterGen-base,formula_MgIrPt2_gen_5737_relaxed.cif,-0.0019157901,-9.68789285587019e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgIrPt2_gen_5737_relaxed.cif,-0.42537633,MgIrPt2_gen_5737,12.0,0.0
MatterGen-base,formula_Na2Mg(Hg2Pb)2_gen_5970_relaxed.cif,-0.0032548606,-0.3886833815014901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Mg(Hg2Pb)2_gen_5970_relaxed.cif,-0.17930876,Na2Mg(Hg2Pb)2_gen_5970,4.888888888888889,1.9688939051854835
MatterGen-base,formula_LiY2HfAl_gen_215_relaxed.cif,-0.0005854219,-0.9552568289121782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY2HfAl_gen_215_relaxed.cif,0.20626196,LiY2HfAl_gen_215,4.8,3.919183588453085
MatterGen-base,formula_LiYAu2_gen_9710_relaxed.cif,-0.0016370267,-0.6447338611522032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYAu2_gen_9710_relaxed.cif,-0.7432022,LiYAu2_gen_9710,8.0,0.0
MatterGen-base,formula_MgI2_gen_808_relaxed.cif,0.9992511,-0.2649255858403722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgI2_gen_808_relaxed.cif,-1.0062156,MgI2_gen_808,4.0,1.4142135623730951
MatterGen-base,formula_Na6Rh_gen_11364_relaxed.cif,-0.0033102185,-1.949883735515284e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na6Rh_gen_11364_relaxed.cif,0.11063865,Na6Rh_gen_11364,3.4285714285714284,2.871393034605969
MatterGen-base,formula_MgBe4Ag_gen_9883_relaxed.cif,-0.00083566457,-1.6106652234973517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBe4Ag_gen_9883_relaxed.cif,-0.011244357,MgBe4Ag_gen_9883,9.333333333333334,4.714045207910316
MatterGen-base,formula_MgTlHRh2_gen_7918_relaxed.cif,-0.0003003627,-0.0272122215942463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTlHRh2_gen_7918_relaxed.cif,-0.28837943,MgTlHRh2_gen_7918,3.0,2.3664319132398464
MatterGen-base,formula_LiPrPb_gen_1964_relaxed.cif,0.0001662001,-1.0147211940685068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrPb_gen_1964_relaxed.cif,-0.5166346,LiPrPb_gen_1964,6.0,4.242640687119285
MatterGen-base,formula_Na2P2RhC_gen_6388_relaxed.cif,-0.0005450845,-0.1310375024320264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2P2RhC_gen_6388_relaxed.cif,-0.36457458,Na2P2RhC_gen_6388,4.5,3.253203549323856
MatterGen-base,formula_Na2Ce2HoS6_gen_5049_relaxed.cif,1.0010645,-9.389851227521885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Ce2HoS6_gen_5049_relaxed.cif,-2.0729182,Na2Ce2HoS6_gen_5049,5.090909090909091,1.083306844346635
MatterGen-base,formula_MgNbRu2_gen_11107_relaxed.cif,-0.00017642602,-1.3962231099888815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgNbRu2_gen_11107_relaxed.cif,-0.23911542,MgNbRu2_gen_11107,8.0,0.0
MatterGen-base,formula_MgZnNi2_gen_135_relaxed.cif,0.0014823005,-1.4850652433738324e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZnNi2_gen_135_relaxed.cif,-0.22196995,MgZnNi2_gen_135,9.25,2.680951323690902
MatterGen-base,formula_Na(Cd4Hg)2_gen_6072_relaxed.cif,-0.0012712926,-9.00332406072969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(Cd4Hg)2_gen_6072_relaxed.cif,-0.056616843,Na(Cd4Hg)2_gen_6072,5.818181818181818,2.9792672014861705
MatterGen-base,formula_Mn4GeMo_gen_5823_relaxed.cif,-0.0014754683,-3.742826171214532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn4GeMo_gen_5823_relaxed.cif,-0.027105018,Mn4GeMo_gen_5823,9.333333333333334,4.714045207910316
MatterGen-base,formula_MgBiAu_gen_10699_relaxed.cif,0.00026441738,-0.3378962740216262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBiAu_gen_10699_relaxed.cif,-0.34894335,MgBiAu_gen_10699,6.333333333333333,1.247219128924647
MatterGen-base,formula_LiTlSe_gen_5189_relaxed.cif,0.9981164,-0.2336006255488521,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTlSe_gen_5189_relaxed.cif,-0.9478507,LiTlSe_gen_5189,5.666666666666667,2.357022603955158
MatterGen-base,formula_LiPrGe_gen_1340_relaxed.cif,-0.00097486004,-5.964895498729735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrGe_gen_1340_relaxed.cif,-0.6520085,LiPrGe_gen_1340,5.666666666666667,2.357022603955158
MatterGen-base,formula_Na2Li9In2Hg7_gen_11141_relaxed.cif,-0.0044763386,-8.72817846449552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Li9In2Hg7_gen_11141_relaxed.cif,-0.2774568,Na2Li9In2Hg7_gen_11141,7.15,2.554897258208243
MatterGen-base,formula_LuAg2_gen_2882_relaxed.cif,-0.00047362968,-7.147095643550117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuAg2_gen_2882_relaxed.cif,-0.3116241,LuAg2_gen_2882,10.0,0.0
MatterGen-base,formula_LiTl2Te4As_gen_2053_relaxed.cif,0.9922124,-1.0379800567092043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl2Te4As_gen_2053_relaxed.cif,-0.5102606,LiTl2Te4As_gen_2053,4.125,2.9764702249476644
MatterGen-base,formula_LuAlHg2_gen_8_relaxed.cif,-0.0014738776,-5.544324211724209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuAlHg2_gen_8_relaxed.cif,-0.274879,LuAlHg2_gen_8,6.0,0.0
MatterGen-base,formula_MoPbO4_gen_2862_relaxed.cif,0.99842334,-1.9666593416719496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MoPbO4_gen_2862_relaxed.cif,-1.9161391,MoPbO4_gen_2862,2.3333333333333335,1.9720265943665387
MatterGen-base,formula_MnZn3_gen_9799_relaxed.cif,-0.0024068765,-7.363282521753436e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnZn3_gen_9799_relaxed.cif,-0.0048815906,MnZn3_gen_9799,12.0,0.0
MatterGen-base,formula_LiP_gen_1558_relaxed.cif,-0.00019787624,-0.9973804656673252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiP_gen_1558_relaxed.cif,-0.53775823,LiP_gen_1558,4.5,2.5
MatterGen-base,formula_Na2PdAu_gen_3265_relaxed.cif,-0.0026426539,-1.1841153001752404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2PdAu_gen_3265_relaxed.cif,-0.2707361,Na2PdAu_gen_3265,12.0,0.0
MatterGen-base,formula_Na4Pr3ErSe8_gen_1248_relaxed.cif,0.9997858,-1.1012438492833333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Pr3ErSe8_gen_1248_relaxed.cif,-1.8185585,Na4Pr3ErSe8_gen_1248,6.0,0.0
MatterGen-base,formula_Mn3Ru_gen_10154_relaxed.cif,-0.0035086349,-0.073495039817296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3Ru_gen_10154_relaxed.cif,-0.03386846,Mn3Ru_gen_10154,12.0,0.0
MatterGen-base,formula_Na(ZnCd)2_gen_1090_relaxed.cif,-0.0015181303,-0.5976756929583983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(ZnCd)2_gen_1090_relaxed.cif,-0.07497045,Na(ZnCd)2_gen_1090,7.2,0.7483314773547882
MatterGen-base,formula_Na2SrTl8_gen_146_relaxed.cif,-0.0005304143,-5.369365231774069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SrTl8_gen_146_relaxed.cif,-0.15629986,Na2SrTl8_gen_146,9.090909090909092,1.311109554714178
MatterGen-base,formula_LiPrNi_gen_6569_relaxed.cif,-0.0010333247,-1.2087184052483608,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrNi_gen_6569_relaxed.cif,-0.18965258,LiPrNi_gen_6569,6.0,4.242640687119285
MatterGen-base,formula_Na2TaIBr8_gen_11802_relaxed.cif,1.001469,-0.5189094340624374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TaIBr8_gen_11802_relaxed.cif,-1.3901131,Na2TaIBr8_gen_11802,2.25,1.5877132402714709
MatterGen-base,formula_MgRh5_gen_11422_relaxed.cif,-0.0014214963,5.896133039587588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgRh5_gen_11422_relaxed.cif,-0.2067768,MgRh5_gen_11422,12.0,0.0
MatterGen-base,formula_LiLaSe2_gen_10457_relaxed.cif,0.9995284,-8.24222362678278e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaSe2_gen_10457_relaxed.cif,-1.8167553,LiLaSe2_gen_10457,6.0,0.0
MatterGen-base,formula_Na5Ga2Ge2Se9_gen_10413_relaxed.cif,0.9985086,-0.0578006579242301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Ga2Ge2Se9_gen_10413_relaxed.cif,-0.93577564,Na5Ga2Ge2Se9_gen_10413,2.611111111111111,1.0613873985857112
MatterGen-base,formula_Lu3(Al2Sn)2_gen_11061_relaxed.cif,0.0010370687,-0.9166731881709098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu3(Al2Sn)2_gen_11061_relaxed.cif,-0.51692057,Lu3(Al2Sn)2_gen_11061,6.666666666666667,1.699673171197595
MatterGen-base,formula_MoW_gen_8883_relaxed.cif,-0.0013793223,2.5662930451693717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MoW_gen_8883_relaxed.cif,-0.039472505,MoW_gen_8883,8.0,0.0
MatterGen-base,formula_Na2Mg2Tl2In5_gen_10907_relaxed.cif,-0.0014270283,-0.0452331873728037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Mg2Tl2In5_gen_10907_relaxed.cif,-0.09959815,Na2Mg2Tl2In5_gen_10907,11.727272727272727,0.8624393618641034
MatterGen-base,formula_Na8BiAu2_gen_11012_relaxed.cif,0.86415124,-3.755136628626271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na8BiAu2_gen_11012_relaxed.cif,-0.31459594,Na8BiAu2_gen_11012,9.272727272727273,2.1780270092201706
MatterGen-base,formula_Na(CdAg)2_gen_7821_relaxed.cif,-0.0015323833,-3.3286002141288145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(CdAg)2_gen_7821_relaxed.cif,-0.095389195,Na(CdAg)2_gen_7821,8.0,1.0954451150103321
MatterGen-base,formula_MgScInCu_gen_8406_relaxed.cif,-0.0012528338,-1.063359791790154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgScInCu_gen_8406_relaxed.cif,-0.23865809,MgScInCu_gen_8406,8.0,0.0
MatterGen-base,formula_LiTmPb_gen_6243_relaxed.cif,-0.0008068606,-8.914499943963346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTmPb_gen_6243_relaxed.cif,-0.48512977,LiTmPb_gen_6243,7.0,1.1547005383792515
MatterGen-base,formula_Mg2InHg5_gen_3863_relaxed.cif,-0.0018213242,-0.6507163345859163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2InHg5_gen_3863_relaxed.cif,-0.15582159,Mg2InHg5_gen_3863,6.75,1.713913650100261
MatterGen-base,formula_Lu(SiPt)2_gen_10411_relaxed.cif,0.00016117096,-1.449651945222372e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu(SiPt)2_gen_10411_relaxed.cif,-1.0291339,Lu(SiPt)2_gen_10411,6.4,4.800000000000001
MatterGen-base,formula_Lu2NiAg_gen_6634_relaxed.cif,-0.0010274611,-6.156887040181261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2NiAg_gen_6634_relaxed.cif,-0.34744465,Lu2NiAg_gen_6634,8.0,0.0
MatterGen-base,formula_Na3La5Rh2_gen_3020_relaxed.cif,-0.0005341098,-0.501740471047482,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3La5Rh2_gen_3020_relaxed.cif,-0.3062451,Na3La5Rh2_gen_3020,3.3,1.7349351572897473
MatterGen-base,formula_Na7(SnSb)2_gen_3370_relaxed.cif,1.0008978,-0.0114892225646772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na7(SnSb)2_gen_3370_relaxed.cif,-0.36644775,Na7(SnSb)2_gen_3370,6.2727272727272725,2.631657241114569
MatterGen-base,formula_MgZn5Cu2_gen_6603_relaxed.cif,0.0005349219,-0.044530682704938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZn5Cu2_gen_6603_relaxed.cif,-0.119821295,MgZn5Cu2_gen_6603,8.75,2.165063509461097
MatterGen-base,formula_Na(BiO2)2_gen_7648_relaxed.cif,0.99747,-3.524586450348845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(BiO2)2_gen_7648_relaxed.cif,-1.6098652,Na(BiO2)2_gen_7648,3.142857142857143,1.6413036132965795
MatterGen-base,formula_MnTl2SnSe4_gen_5883_relaxed.cif,0.9994714,-0.0603815644059688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTl2SnSe4_gen_5883_relaxed.cif,-0.5505178,MnTl2SnSe4_gen_5883,3.25,1.299038105676658
MatterGen-base,formula_Na2SmScS4_gen_1342_relaxed.cif,1.000979,-1.3150311946767952e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SmScS4_gen_1342_relaxed.cif,-2.022821,Na2SmScS4_gen_1342,5.25,0.82915619758885
MatterGen-base,formula_Na2O2_gen_11906_relaxed.cif,1.0026591,-2.5833461929107984e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2O2_gen_11906_relaxed.cif,-1.40278,Na2O2_gen_11906,3.5,2.5
MatterGen-base,formula_LiZnGa_gen_11074_relaxed.cif,-0.0018469244,-0.5366265611295786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnGa_gen_11074_relaxed.cif,-0.28589493,LiZnGa_gen_11074,6.666666666666667,5.185449728701348
MatterGen-base,formula_LiTbTlNi_gen_2106_relaxed.cif,-0.0021998435,7.852368588477487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTbTlNi_gen_2106_relaxed.cif,-0.32380062,LiTbTlNi_gen_2106,8.0,0.0
MatterGen-base,formula_Mg7Cd5_gen_3743_relaxed.cif,-0.0012064092,-1.1502930511565457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg7Cd5_gen_3743_relaxed.cif,-0.07461166,Mg7Cd5_gen_3743,12.0,0.0
MatterGen-base,formula_Lu2HgAu_gen_6821_relaxed.cif,-0.00056612864,-5.5594111204901466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2HgAu_gen_6821_relaxed.cif,-0.6793982,Lu2HgAu_gen_6821,8.0,0.0
MatterGen-base,formula_MnFe2Ni_gen_7803_relaxed.cif,-0.000799533,-0.0667905148869299,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnFe2Ni_gen_7803_relaxed.cif,-0.030137464,MnFe2Ni_gen_7803,12.0,0.0
MatterGen-base,formula_LiTb2Tl_gen_7677_relaxed.cif,-0.00087500736,-1.049573770700111e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb2Tl_gen_7677_relaxed.cif,-0.16765699,LiTb2Tl_gen_7677,8.5,0.5
MatterGen-base,formula_LiPt2W_gen_8906_relaxed.cif,-0.0018839203,-1.498501577698027,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPt2W_gen_8906_relaxed.cif,-0.37824845,LiPt2W_gen_8906,8.0,0.0
MatterGen-base,formula_Na4TeO_gen_10491_relaxed.cif,1.0006515,-2.158978780655608,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4TeO_gen_10491_relaxed.cif,-1.1268239,Na4TeO_gen_10491,2.3333333333333335,1.699673171197595
MatterGen-base,formula_LiTbZnHg2_gen_3256_relaxed.cif,-0.0023721978,-0.3355479938777831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTbZnHg2_gen_3256_relaxed.cif,-0.37077612,LiTbZnHg2_gen_3256,6.8,2.4000000000000004
MatterGen-base,formula_Mg9Ag10_gen_330_relaxed.cif,0.00024648756,-8.579313221990245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg9Ag10_gen_330_relaxed.cif,-0.19064918,Mg9Ag10_gen_330,11.368421052631579,0.8085416576703798
MatterGen-base,formula_Mg2AgAu5_gen_11649_relaxed.cif,0.00019153208,-0.1781608746699453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2AgAu5_gen_11649_relaxed.cif,-0.36598325,Mg2AgAu5_gen_11649,9.5,0.5
MatterGen-base,formula_LiNb7NiN7_gen_11260_relaxed.cif,-0.00048829615,-2.577980449947414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNb7NiN7_gen_11260_relaxed.cif,-1.0294865,LiNb7NiN7_gen_11260,3.875,2.057759704144291
MatterGen-base,formula_N2_gen_559_relaxed.cif,0.9990884,-1.305474579716814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_N2_gen_559_relaxed.cif,-0.04972157,N2_gen_559,1.2,0.4
MatterGen-base,formula_LiYPbAu_gen_8688_relaxed.cif,-0.0011605658,-0.6767145672169922,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYPbAu_gen_8688_relaxed.cif,-0.6058775,LiYPbAu_gen_8688,8.0,0.0
MatterGen-base,formula_MgZnPd_gen_8059_relaxed.cif,-0.0003709942,-0.2067084997488283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZnPd_gen_8059_relaxed.cif,-0.49739003,MgZnPd_gen_8059,6.666666666666667,5.185449728701348
MatterGen-base,formula_MgScCuSe3_gen_5231_relaxed.cif,0.99920714,-1.293440982328739e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgScCuSe3_gen_5231_relaxed.cif,-1.2664787,MgScCuSe3_gen_5231,4.666666666666667,1.7950549357115015
MatterGen-base,formula_Mg2Pt3_gen_6735_relaxed.cif,-0.0013123751,-1.2553493790376506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Pt3_gen_6735_relaxed.cif,-0.71550167,Mg2Pt3_gen_6735,10.6,1.9078784028338913
MatterGen-base,formula_MnAl2H_gen_7956_relaxed.cif,-0.00052540004,-0.0012488343596894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnAl2H_gen_7956_relaxed.cif,-0.24075755,MnAl2H_gen_7956,5.25,2.48746859276655
MatterGen-base,formula_Na5Tl(ZnCl6)2_gen_446_relaxed.cif,0.9997436,-0.5139792974776651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Tl(ZnCl6)2_gen_446_relaxed.cif,-1.7060357,Na5Tl(ZnCl6)2_gen_446,2.6,1.624807680927192
MatterGen-base,formula_LiMg3In5_gen_2527_relaxed.cif,-0.0001396127,-0.6524024751228001,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMg3In5_gen_2527_relaxed.cif,-0.12467991,LiMg3In5_gen_2527,9.777777777777779,2.1487866228681907
MatterGen-base,formula_Mn3Be_gen_2540_relaxed.cif,-0.002568338,-7.842566579742121e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3Be_gen_2540_relaxed.cif,-0.14893666,Mn3Be_gen_2540,8.0,0.0
MatterGen-base,formula_Na3GaSb2_gen_232_relaxed.cif,-0.0011152811,-1.308735745508783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3GaSb2_gen_232_relaxed.cif,-0.3633931,Na3GaSb2_gen_232,9.0,3.415650255319866
MatterGen-base,formula_LiLaInCo2_gen_6753_relaxed.cif,-0.00071045756,6.016290883084002e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaInCo2_gen_6753_relaxed.cif,-0.15649751,LiLaInCo2_gen_6753,5.2,3.4292856398964493
MatterGen-base,formula_LiSmZnIr_gen_1908_relaxed.cif,-0.0014895163,-1.3249699651069895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSmZnIr_gen_1908_relaxed.cif,-0.48269835,LiSmZnIr_gen_1908,8.0,0.0
MatterGen-base,formula_LiScZnTe3_gen_7856_relaxed.cif,1.0003343,-1.209980529600511e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiScZnTe3_gen_7856_relaxed.cif,-1.0578256,LiScZnTe3_gen_7856,3.8333333333333335,1.5723301886761005
MatterGen-base,formula_MgMnRh2_gen_8167_relaxed.cif,-0.0017297119,-1.6135161804238618e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgMnRh2_gen_8167_relaxed.cif,-0.3714109,MgMnRh2_gen_8167,8.0,0.0
MatterGen-base,formula_MnCo_gen_5465_relaxed.cif,-0.0020787492,-1.412075710608007e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCo_gen_5465_relaxed.cif,-0.017186299,MnCo_gen_5465,12.0,0.0
MatterGen-base,formula_Na2CuSnCl5_gen_3429_relaxed.cif,1.0009007,-0.1911379188783366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CuSnCl5_gen_3429_relaxed.cif,-1.5819366,Na2CuSnCl5_gen_3429,2.5555555555555554,1.7069212773041351
MatterGen-base,formula_MnHgAsO4_gen_10749_relaxed.cif,0.997771,-4.582591064133618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnHgAsO4_gen_10749_relaxed.cif,-1.4994501,MnHgAsO4_gen_10749,2.2857142857142856,1.4846149779161804
MatterGen-base,formula_Na2DyGaTe4_gen_8176_relaxed.cif,0.99850297,-1.9154696423862112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2DyGaTe4_gen_8176_relaxed.cif,-1.1348523,Na2DyGaTe4_gen_8176,5.25,1.299038105676658
MatterGen-base,formula_LiTb(InSn2)2_gen_3058_relaxed.cif,0.00069388,-0.73076868258721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb(InSn2)2_gen_3058_relaxed.cif,-0.29243228,LiTb(InSn2)2_gen_3058,6.5,3.24037034920393
MatterGen-base,formula_Na3Dy3MnSe8_gen_680_relaxed.cif,1.0005419,-0.1713333440308794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Dy3MnSe8_gen_680_relaxed.cif,-1.5726734,Na3Dy3MnSe8_gen_680,4.133333333333334,2.124983660067897
MatterGen-base,formula_LiSm(SiNi)2_gen_7376_relaxed.cif,0.00020840019,-1.360559086839954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSm(SiNi)2_gen_7376_relaxed.cif,-0.65422183,LiSm(SiNi)2_gen_7376,7.666666666666667,3.2998316455372216
MatterGen-base,formula_LuRu_gen_5789_relaxed.cif,-0.0009949841,-8.314361737122318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuRu_gen_5789_relaxed.cif,-0.4764421,LuRu_gen_5789,8.0,0.0
MatterGen-base,formula_LiPrNiGe2_gen_3176_relaxed.cif,-0.00085718185,-0.0884995163412845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrNiGe2_gen_3176_relaxed.cif,-0.6597048,LiPrNiGe2_gen_3176,6.8,4.621688003316537
MatterGen-base,formula_LiNd2Ho_gen_6776_relaxed.cif,-0.0016244091,2.6662677163816223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNd2Ho_gen_6776_relaxed.cif,0.039426252,LiNd2Ho_gen_6776,9.0,1.7320508075688772
MatterGen-base,formula_LuGa_gen_2402_relaxed.cif,-0.00057474524,-5.787021963940134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuGa_gen_2402_relaxed.cif,-0.61311007,LuGa_gen_2402,8.5,0.5
MatterGen-base,formula_MnHgPdAu_gen_9018_relaxed.cif,-0.0008935593,-0.9381675845261483,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnHgPdAu_gen_9018_relaxed.cif,-0.06257221,MnHgPdAu_gen_9018,8.0,0.0
MatterGen-base,formula_Na2CrInSe4_gen_5857_relaxed.cif,1.0064611,-1.1143821126119433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CrInSe4_gen_5857_relaxed.cif,-0.7992734,Na2CrInSe4_gen_5857,4.5,1.5
MatterGen-base,formula_LiSnSe2_gen_6679_relaxed.cif,0.9954394,-0.9896319756952144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSnSe2_gen_6679_relaxed.cif,-0.8877157,LiSnSe2_gen_6679,6.0,0.0
MatterGen-base,formula_LuCdNi_gen_9668_relaxed.cif,-0.0012876652,-8.561288354517212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuCdNi_gen_9668_relaxed.cif,-0.41749075,LuCdNi_gen_9668,6.333333333333333,1.8856180831641267
MatterGen-base,formula_Na3CdAgHg_gen_2025_relaxed.cif,-0.0025093853,-0.0149093342243851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3CdAgHg_gen_2025_relaxed.cif,-0.13949573,Na3CdAgHg_gen_2025,9.833333333333334,1.2801909579781015
MatterGen-base,formula_MgZr7_gen_5653_relaxed.cif,0.0015016533,-0.0460167483415829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZr7_gen_5653_relaxed.cif,0.03935106,MgZr7_gen_5653,12.0,0.0
MatterGen-base,formula_Na6Ag2Pd_gen_3560_relaxed.cif,-0.0021269582,-0.9342144938357594,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na6Ag2Pd_gen_3560_relaxed.cif,-0.1223567,Na6Ag2Pd_gen_3560,3.5555555555555554,1.0657403385139377
MatterGen-base,formula_LuPt2_gen_8869_relaxed.cif,-0.00079968944,-6.33060203561071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuPt2_gen_8869_relaxed.cif,-1.1990479,LuPt2_gen_8869,10.0,0.0
MatterGen-base,formula_LiLa2P3Rh4_gen_10166_relaxed.cif,-0.0016344897,-0.0082988280068066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa2P3Rh4_gen_10166_relaxed.cif,-1.095949,LiLa2P3Rh4_gen_10166,6.8,4.621688003316537
MatterGen-base,formula_LiYTlCd_gen_10497_relaxed.cif,-0.0016650297,-0.8906528398985195,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYTlCd_gen_10497_relaxed.cif,-0.2985707,LiYTlCd_gen_10497,8.0,0.0
MatterGen-base,formula_MgTiCo_gen_10334_relaxed.cif,0.0008827932,-8.880767855422589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTiCo_gen_10334_relaxed.cif,-0.21510914,MgTiCo_gen_10334,5.666666666666667,2.357022603955158
MatterGen-base,formula_MoIrOs_gen_9687_relaxed.cif,-0.0012801737,-1.647577354315228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MoIrOs_gen_9687_relaxed.cif,-0.21719301,MoIrOs_gen_9687,12.0,0.0
MatterGen-base,formula_N2Cl3O5_gen_6602_relaxed.cif,1.0017933,-0.1795751092215643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_N2Cl3O5_gen_6602_relaxed.cif,-0.73492515,N2Cl3O5_gen_6602,1.3,0.6403124237432849
MatterGen-base,formula_Lu3Al3Si2Ru_gen_6387_relaxed.cif,-8.197874e-05,-5.928453183913064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu3Al3Si2Ru_gen_6387_relaxed.cif,-0.7169421,Lu3Al3Si2Ru_gen_6387,5.333333333333333,1.699673171197595
MatterGen-base,formula_Na13Tl2_gen_7836_relaxed.cif,-0.0013877414,-8.44156986963491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na13Tl2_gen_7836_relaxed.cif,-0.0115107745,Na13Tl2_gen_7836,6.533333333333333,1.499629583893599
MatterGen-base,formula_Mg3Cd4_gen_8286_relaxed.cif,-0.0012756474,-0.0120392581704051,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3Cd4_gen_8286_relaxed.cif,-0.07247148,Mg3Cd4_gen_8286,12.0,0.0
MatterGen-base,formula_Na2AgSb4Pt3_gen_4612_relaxed.cif,-0.002947975,-0.1072529660234709,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2AgSb4Pt3_gen_4612_relaxed.cif,-0.47014955,Na2AgSb4Pt3_gen_4612,4.3,1.8466185312619388
MatterGen-base,formula_Na4CdHg_gen_4311_relaxed.cif,-0.0022271313,-0.2893843530268946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4CdHg_gen_4311_relaxed.cif,-0.15053606,Na4CdHg_gen_4311,6.5,2.8136571693556887
MatterGen-base,formula_LuNiBi_gen_1349_relaxed.cif,-0.0006318614,-0.8279357365425094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuNiBi_gen_1349_relaxed.cif,-0.55968654,LuNiBi_gen_1349,4.0,1.4142135623730951
MatterGen-base,formula_Lu2AlCd_gen_9661_relaxed.cif,-0.00022526458,-0.4745717786696646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2AlCd_gen_9661_relaxed.cif,-0.3300541,Lu2AlCd_gen_9661,9.0,1.7320508075688772
MatterGen-base,formula_LiMgAl_gen_1519_relaxed.cif,-0.0009412393,-0.3576705860905295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgAl_gen_1519_relaxed.cif,-0.04353738,LiMgAl_gen_1519,8.0,0.0
MatterGen-base,formula_Na4Zn3Au13_gen_1813_relaxed.cif,-0.0024095625,-7.244193127456362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Zn3Au13_gen_1813_relaxed.cif,-0.27532884,Na4Zn3Au13_gen_1813,6.45,1.7457090250096092
MatterGen-base,formula_Na5Cu4Pd9Pb2_gen_3048_relaxed.cif,-0.0013016015,-1.1180333835068161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Cu4Pd9Pb2_gen_3048_relaxed.cif,-0.22145237,Na5Cu4Pd9Pb2_gen_3048,4.8,1.9390719429665315
MatterGen-base,formula_Na4SrAs2_gen_975_relaxed.cif,1.000256,-0.022182094799122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4SrAs2_gen_975_relaxed.cif,-0.62241197,Na4SrAs2_gen_975,6.0,1.6903085094570331
MatterGen-base,formula_LiPr2MgTe4_gen_11030_relaxed.cif,0.9975865,-9.418123004075993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr2MgTe4_gen_11030_relaxed.cif,-1.3981674,LiPr2MgTe4_gen_11030,6.0,0.0
MatterGen-base,formula_Na3AlSb3S8_gen_9673_relaxed.cif,1.0018733,-1.919114977619349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3AlSb3S8_gen_9673_relaxed.cif,-1.0171658,Na3AlSb3S8_gen_9673,4.8,1.4696938456699067
MatterGen-base,formula_MgSn3Au_gen_1674_relaxed.cif,-0.00019434094,-4.091531091406344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSn3Au_gen_1674_relaxed.cif,-0.2047011,MgSn3Au_gen_1674,3.8,2.2271057451320084
MatterGen-base,formula_MnVPd6_gen_222_relaxed.cif,-9.300932e-05,-1.0875938157907801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnVPd6_gen_222_relaxed.cif,-0.24699558,MnVPd6_gen_222,12.0,0.0
MatterGen-base,formula_LuPt_gen_9492_relaxed.cif,-0.0008894354,-0.5094159158565601,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuPt_gen_9492_relaxed.cif,-1.2950904,LuPt_gen_9492,8.0,0.0
MatterGen-base,formula_LiTl2In_gen_11723_relaxed.cif,-0.0026184581,-0.1428830946229418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl2In_gen_11723_relaxed.cif,-0.13505965,LiTl2In_gen_11723,12.0,0.0
MatterGen-base,formula_MnZn3H_gen_7418_relaxed.cif,-0.002778329,-0.8804379364086286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnZn3H_gen_7418_relaxed.cif,-0.022131696,MnZn3H_gen_7418,3.8,3.4871191548325386
MatterGen-base,formula_Mn4VWO12_gen_7512_relaxed.cif,0.999763,-0.9145713968312312,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn4VWO12_gen_7512_relaxed.cif,-2.0220087,Mn4VWO12_gen_7512,2.8333333333333335,1.3844373104863459
MatterGen-base,formula_LiMg2(InHg)3_gen_8527_relaxed.cif,-0.0019478463,-0.5225695813302772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMg2(InHg)3_gen_8527_relaxed.cif,-0.17347306,LiMg2(InHg)3_gen_8527,8.333333333333334,3.7712361663282534
MatterGen-base,formula_LiY2PdC_gen_11522_relaxed.cif,0.00080375746,-0.5972285176048783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY2PdC_gen_11522_relaxed.cif,-0.4622842,LiY2PdC_gen_11522,4.0,4.0
MatterGen-base,formula_N7O_gen_561_relaxed.cif,0.99857473,-1.4302230698117022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_N7O_gen_561_relaxed.cif,-0.2848398,N7O_gen_561,1.0,0.0
MatterGen-base,formula_LiTbCe2Se5_gen_5328_relaxed.cif,0.9962057,-0.0102674889900963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTbCe2Se5_gen_5328_relaxed.cif,-2.0221252,LiTbCe2Se5_gen_5328,4.222222222222222,2.528845928164676
MatterGen-base,formula_MgH3N_gen_11608_relaxed.cif,1.0004406,-4.165592854085981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgH3N_gen_11608_relaxed.cif,-0.4715694,MgH3N_gen_11608,1.6,1.2000000000000002
MatterGen-base,formula_MnCuAu_gen_756_relaxed.cif,-0.0009040311,-9.435643359491417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCuAu_gen_756_relaxed.cif,0.02274856,MnCuAu_gen_756,12.0,0.0
MatterGen-base,formula_Mg2InPd3_gen_11800_relaxed.cif,9.562075e-05,-8.03723238589551e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2InPd3_gen_11800_relaxed.cif,-0.6341064,Mg2InPd3_gen_11800,8.0,0.0
MatterGen-base,formula_LiVPPbO6_gen_546_relaxed.cif,1.0003731,-0.9743036266214812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiVPPbO6_gen_546_relaxed.cif,-2.4572155,LiVPPbO6_gen_546,1.8,1.1661903789690602
MatterGen-base,formula_LiMnFeAs2O9_gen_6799_relaxed.cif,0.99963045,-0.3945217543346835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnFeAs2O9_gen_6799_relaxed.cif,-1.7187581,LiMnFeAs2O9_gen_6799,2.142857142857143,1.1866605518454392
MatterGen-base,formula_MgAg2SnPb_gen_422_relaxed.cif,-6.2286854e-05,-0.5702458179819428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAg2SnPb_gen_422_relaxed.cif,-0.07897906,MgAg2SnPb_gen_422,7.6,2.5768197453450252
MatterGen-base,formula_LiPF6_gen_11114_relaxed.cif,1.00204,-1.402697952853619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPF6_gen_11114_relaxed.cif,-3.0631986,LiPF6_gen_11114,2.25,2.165063509461097
MatterGen-base,formula_Mn2PdAuN_gen_9397_relaxed.cif,-0.00077690184,-1.6560035383445529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2PdAuN_gen_9397_relaxed.cif,-0.2677523,Mn2PdAuN_gen_9397,4.8,3.919183588453085
MatterGen-base,formula_Mn3Tl2I11_gen_9863_relaxed.cif,0.9994079,-0.0253851969533001,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3Tl2I11_gen_9863_relaxed.cif,-0.6722379,Mn3Tl2I11_gen_9863,2.625,1.9324531042175384
MatterGen-base,formula_Na2MgIn2O6_gen_9328_relaxed.cif,0.9988551,-0.4407279765588905,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2MgIn2O6_gen_9328_relaxed.cif,-2.0665965,Na2MgIn2O6_gen_9328,4.363636363636363,1.4937887931959075
MatterGen-base,formula_LiTm3(ScTe3)2_gen_1913_relaxed.cif,1.0019095,-7.976878287508196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTm3(ScTe3)2_gen_1913_relaxed.cif,-1.4538102,LiTm3(ScTe3)2_gen_1913,6.0,0.0
MatterGen-base,formula_LiNd2Ru_gen_1386_relaxed.cif,-0.0004439354,-1.1060305687591257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNd2Ru_gen_1386_relaxed.cif,-0.07301299,LiNd2Ru_gen_1386,8.0,0.0
MatterGen-base,formula_LiY2Hg_gen_5292_relaxed.cif,-0.0019000806,-5.013230628649808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY2Hg_gen_5292_relaxed.cif,-0.2563836,LiY2Hg_gen_5292,8.0,0.0
MatterGen-base,formula_Mg5Zn6P2N7_gen_9051_relaxed.cif,0.9998987,-0.7134036182798722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg5Zn6P2N7_gen_9051_relaxed.cif,-0.4998481,Mg5Zn6P2N7_gen_9051,2.45,1.16081867662439
MatterGen-base,formula_MnFePt2_gen_10148_relaxed.cif,-0.0017416365,-9.47372079046614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnFePt2_gen_10148_relaxed.cif,-0.27565318,MnFePt2_gen_10148,12.0,0.0
MatterGen-base,formula_Na2SrIrO6_gen_683_relaxed.cif,-0.00027292594,-1.7413318519422968e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SrIrO6_gen_683_relaxed.cif,-1.8166765,Na2SrIrO6_gen_683,2.4,1.9595917942265424
MatterGen-base,formula_Na(CuPd2)2_gen_4810_relaxed.cif,-0.0013295859,-6.766079860031907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(CuPd2)2_gen_4810_relaxed.cif,-0.11069137,Na(CuPd2)2_gen_4810,11.214285714285714,1.0126747770541304
MatterGen-base,formula_LiTmGe2_gen_11779_relaxed.cif,-8.413941e-05,-1.4497474329484606e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTmGe2_gen_11779_relaxed.cif,-0.57507455,LiTmGe2_gen_11779,5.0,2.1213203435596424
MatterGen-base,formula_Lu2RuAu_gen_4038_relaxed.cif,-0.0001401119,-1.0944579538133764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2RuAu_gen_4038_relaxed.cif,-0.7121757,Lu2RuAu_gen_4038,8.0,0.0
MatterGen-base,formula_Na2PdPb6_gen_11547_relaxed.cif,-0.00019683316,-0.5624522037372213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2PdPb6_gen_11547_relaxed.cif,-0.14269286,Na2PdPb6_gen_11547,3.3333333333333335,3.39934634239519
MatterGen-base,formula_Na2Li2Ag2Hg_gen_9853_relaxed.cif,-0.0023737326,-0.1484654896921214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Li2Ag2Hg_gen_9853_relaxed.cif,-0.20574546,Na2Li2Ag2Hg_gen_9853,6.142857142857143,2.0995626366712954
MatterGen-base,formula_LiTm2(ScTe2)3_gen_1552_relaxed.cif,1.0015546,-7.825543882234275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTm2(ScTe2)3_gen_1552_relaxed.cif,-1.4340686,LiTm2(ScTe2)3_gen_1552,6.0,0.0
MatterGen-base,formula_Mn3H2Os_gen_2001_relaxed.cif,-0.001477886,-0.4036901473370606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3H2Os_gen_2001_relaxed.cif,-0.108992204,Mn3H2Os_gen_2001,4.0,1.632993161855452
MatterGen-base,formula_Mo(WS3)2_gen_1742_relaxed.cif,0.992084,-0.0128049961846663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mo(WS3)2_gen_1742_relaxed.cif,-1.1095138,Mo(WS3)2_gen_1742,4.0,1.4142135623730951
MatterGen-base,formula_MgCdHg2_gen_1046_relaxed.cif,-0.0010656267,-0.0113931543388174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCdHg2_gen_1046_relaxed.cif,-0.13857499,MgCdHg2_gen_1046,6.0,0.0
MatterGen-base,formula_MgBeNi2_gen_9857_relaxed.cif,-0.0006384924,-1.2979989722723965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBeNi2_gen_9857_relaxed.cif,-0.29749718,MgBeNi2_gen_9857,7.5,2.8722813232690143
MatterGen-base,formula_Mg6AlCd_gen_7006_relaxed.cif,0.0005038269,-1.472082849226335e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg6AlCd_gen_7006_relaxed.cif,-0.031563237,Mg6AlCd_gen_7006,12.0,0.0
MatterGen-base,formula_Na2AlGaS4_gen_4661_relaxed.cif,0.99962056,-0.1525765669535632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2AlGaS4_gen_4661_relaxed.cif,-1.2879457,Na2AlGaS4_gen_4661,3.0,1.0
MatterGen-base,formula_LiTe3Pb2_gen_6875_relaxed.cif,0.9964769,-1.0093537003044728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTe3Pb2_gen_6875_relaxed.cif,-0.6382227,LiTe3Pb2_gen_6875,6.0,0.0
MatterGen-base,formula_MgZnCu6_gen_11246_relaxed.cif,-0.0008997321,-1.4673663200358606e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZnCu6_gen_11246_relaxed.cif,-0.08532548,MgZnCu6_gen_11246,12.0,0.0
MatterGen-base,formula_Mg2InNi3_gen_1769_relaxed.cif,-8.394569e-05,-1.1865377651928917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2InNi3_gen_1769_relaxed.cif,-0.21884394,Mg2InNi3_gen_1769,8.333333333333334,5.467073155618908
MatterGen-base,formula_MgSn_gen_2993_relaxed.cif,0.00011119619,-9.510352045979117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSn_gen_2993_relaxed.cif,-0.088285714,MgSn_gen_2993,12.0,0.0
MatterGen-base,formula_MnCdBiS4_gen_10128_relaxed.cif,0.0021328852,-3.8380982842915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCdBiS4_gen_10128_relaxed.cif,-0.7528783,MnCdBiS4_gen_10128,4.0,1.5118578920369088
MatterGen-base,formula_Na9Ag5_gen_5261_relaxed.cif,-0.0016679391,-3.819657606052029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na9Ag5_gen_5261_relaxed.cif,-0.08940969,Na9Ag5_gen_5261,5.928571428571429,2.1201174399508327
MatterGen-base,formula_LiZr2Sc_gen_6540_relaxed.cif,-0.000968989,-0.4409927579592957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZr2Sc_gen_6540_relaxed.cif,0.12668142,LiZr2Sc_gen_6540,12.0,0.0
MatterGen-base,formula_Mg2(InHg)7_gen_4762_relaxed.cif,-0.0014653653,-0.0784131610681557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2(InHg)7_gen_4762_relaxed.cif,-0.078442425,Mg2(InHg)7_gen_4762,7.4375,1.4563975247163805
MatterGen-base,formula_MgSnRh6_gen_9602_relaxed.cif,-0.0019701943,-1.2782252114778978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSnRh6_gen_9602_relaxed.cif,-0.3325946,MgSnRh6_gen_9602,12.0,0.0
MatterGen-base,formula_Na3Pb_gen_6962_relaxed.cif,-0.0033929795,-1.0295403188171115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Pb_gen_6962_relaxed.cif,-0.14712822,Na3Pb_gen_6962,12.0,0.0
MatterGen-base,formula_LiPrHoCu_gen_5139_relaxed.cif,-0.0010980181,-7.467916135546151e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrHoCu_gen_5139_relaxed.cif,-0.04266207,LiPrHoCu_gen_5139,8.0,0.0
MatterGen-base,formula_LiZnPt2_gen_7578_relaxed.cif,-0.002318561,-1.1937603908504397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnPt2_gen_7578_relaxed.cif,-0.5881938,LiZnPt2_gen_7578,8.0,0.0
MatterGen-base,formula_Na3Li2Zn2F8_gen_11558_relaxed.cif,0.9986907,-6.208801179807572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Li2Zn2F8_gen_11558_relaxed.cif,-2.842208,Na3Li2Zn2F8_gen_11558,4.666666666666667,1.398411797560202
MatterGen-base,formula_Na(CaTl)2_gen_9108_relaxed.cif,-0.00079500675,-0.7134842580888886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(CaTl)2_gen_9108_relaxed.cif,-0.2712915,Na(CaTl)2_gen_9108,6.8,1.9390719429665317
MatterGen-base,formula_LuTlInAg_gen_11487_relaxed.cif,0.0002534166,-0.2519793128895808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuTlInAg_gen_11487_relaxed.cif,-0.27546477,LuTlInAg_gen_11487,12.0,0.0
MatterGen-base,formula_Na2TlAu_gen_1324_relaxed.cif,-0.0016056523,-7.42584086147376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TlAu_gen_1324_relaxed.cif,-0.22053939,Na2TlAu_gen_1324,8.0,0.0
MatterGen-base,formula_MgV2PdO6_gen_4356_relaxed.cif,0.9981662,-0.2812385521707819,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgV2PdO6_gen_4356_relaxed.cif,-2.2520971,MgV2PdO6_gen_4356,2.9,1.3
MatterGen-base,formula_LuAl(Co3Si2)2_gen_10599_relaxed.cif,-1.2949109e-05,-1.159151976591729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuAl(Co3Si2)2_gen_10599_relaxed.cif,-0.65271014,LuAl(Co3Si2)2_gen_10599,7.666666666666667,3.34995854037363
MatterGen-base,formula_MgHgS2_gen_9054_relaxed.cif,1.0003107,-0.3011981709764273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgHgS2_gen_9054_relaxed.cif,-1.0469137,MgHgS2_gen_9054,4.0,0.0
MatterGen-base,formula_Na3N2O7_gen_8783_relaxed.cif,0.99875927,-0.5438722298526535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3N2O7_gen_8783_relaxed.cif,-1.1865435,Na3N2O7_gen_8783,2.5,2.0615528128088303
MatterGen-base,formula_Na3CrF6_gen_4826_relaxed.cif,0.9991497,-0.2871107916687641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3CrF6_gen_4826_relaxed.cif,-3.1153977,Na3CrF6_gen_4826,2.6,2.0591260281974
MatterGen-base,formula_Na4ZrO4_gen_11761_relaxed.cif,1.0020161,-2.0027616537347586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4ZrO4_gen_11761_relaxed.cif,-2.4310553,Na4ZrO4_gen_11761,4.222222222222222,0.9162456945817024
MatterGen-base,formula_MgAlPd_gen_10786_relaxed.cif,0.0005959533,-0.0323949563285379,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAlPd_gen_10786_relaxed.cif,-0.55487025,MgAlPd_gen_10786,6.555555555555555,4.139541335599368
MatterGen-base,formula_LiZnCdAu_gen_1583_relaxed.cif,-0.0023237765,-0.4205327046782122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnCdAu_gen_1583_relaxed.cif,-0.3227644,LiZnCdAu_gen_1583,8.0,0.0
MatterGen-base,formula_LiMg6Cd_gen_4462_relaxed.cif,9.8537654e-05,-1.797001148796122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMg6Cd_gen_4462_relaxed.cif,-0.068361446,LiMg6Cd_gen_4462,12.0,0.0
MatterGen-base,formula_MgPdPt2_gen_3053_relaxed.cif,-0.0011533387,-8.150635473706957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgPdPt2_gen_3053_relaxed.cif,-0.5786332,MgPdPt2_gen_3053,12.0,0.0
MatterGen-base,formula_Na3Sm(YS2)4_gen_216_relaxed.cif,1.0006776,-1.5322971233752605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Sm(YS2)4_gen_216_relaxed.cif,-2.1934261,Na3Sm(YS2)4_gen_216,6.0,0.0
MatterGen-base,formula_Mg6CdPb13_gen_3797_relaxed.cif,-0.0017433539,-0.0013279737506604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg6CdPb13_gen_3797_relaxed.cif,0.0005246103,Mg6CdPb13_gen_3797,8.2,2.3790754506740637
MatterGen-base,formula_Na2RuF7_gen_5274_relaxed.cif,0.005874835,-0.2914218409156817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2RuF7_gen_5274_relaxed.cif,-2.4964817,Na2RuF7_gen_5274,2.5,2.3345235059857505
MatterGen-base,formula_LuInGa2_gen_959_relaxed.cif,-0.00085709244,-7.289231822703952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuInGa2_gen_959_relaxed.cif,-0.4132698,LuInGa2_gen_959,12.0,0.0
MatterGen-base,formula_MgVNi2_gen_10819_relaxed.cif,-0.00045330077,-9.388268116966893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgVNi2_gen_10819_relaxed.cif,-0.2250042,MgVNi2_gen_10819,12.0,0.0
MatterGen-base,formula_MgSc3Tl5Te7_gen_9016_relaxed.cif,1.0011337,-0.0300205886455892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSc3Tl5Te7_gen_9016_relaxed.cif,-0.8860663,MgSc3Tl5Te7_gen_9016,4.5,1.3693063937629153
MatterGen-base,formula_LiMnN_gen_4268_relaxed.cif,-0.00027243048,-1.3688353366664845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnN_gen_4268_relaxed.cif,-0.63384855,LiMnN_gen_4268,3.3333333333333335,0.4714045207910317
MatterGen-base,formula_Mg4Sn3Pd2_gen_9540_relaxed.cif,-0.00048072636,-1.0713044576383525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg4Sn3Pd2_gen_9540_relaxed.cif,-0.40839285,Mg4Sn3Pd2_gen_9540,6.666666666666667,1.632993161855452
MatterGen-base,formula_LiTl8_gen_4980_relaxed.cif,-0.0006940812,-4.203901364044043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl8_gen_4980_relaxed.cif,-0.0025134087,LiTl8_gen_4980,9.777777777777779,0.9162456945817022
MatterGen-base,formula_Mg14GaBi_gen_4563_relaxed.cif,2.7053058e-05,-1.660406668342644e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg14GaBi_gen_4563_relaxed.cif,-0.06627187,Mg14GaBi_gen_4563,12.0,0.0
MatterGen-base,formula_Na2EuHf2F13_gen_10149_relaxed.cif,1.000016,-0.1465063009047715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2EuHf2F13_gen_10149_relaxed.cif,-3.8867657,Na2EuHf2F13_gen_10149,2.5555555555555554,2.006163342807532
MatterGen-base,formula_MgNi2H(CO3)4_gen_8586_relaxed.cif,0.99951875,-2.0491078812590326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgNi2H(CO3)4_gen_8586_relaxed.cif,-1.6847306,MgNi2H(CO3)4_gen_8586,1.95,1.3955285736952865
MatterGen-base,formula_LuTaRu2_gen_9131_relaxed.cif,-0.0003793165,-7.446620886766966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuTaRu2_gen_9131_relaxed.cif,-0.5089499,LuTaRu2_gen_9131,8.0,0.0
MatterGen-base,formula_MgCdPb2_gen_7985_relaxed.cif,-0.0019394904,-0.0234197214067664,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCdPb2_gen_7985_relaxed.cif,-0.013716087,MgCdPb2_gen_7985,8.0,1.0
MatterGen-base,formula_Na2AgI5_gen_2011_relaxed.cif,0.9985132,-0.061149230041813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2AgI5_gen_2011_relaxed.cif,-0.9581592,Na2AgI5_gen_2011,4.0,0.7071067811865476
MatterGen-base,formula_MgSc2Cu_gen_843_relaxed.cif,-0.00068311766,-0.4645986884335797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgSc2Cu_gen_843_relaxed.cif,-0.11706051,MgSc2Cu_gen_843,6.0,1.4142135623730951
MatterGen-base,formula_Lu3CuAg2_gen_8637_relaxed.cif,-0.00044549257,-7.565474492118382e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu3CuAg2_gen_8637_relaxed.cif,-0.31467664,Lu3CuAg2_gen_8637,8.0,0.0
MatterGen-base,formula_Na(AgHg)2_gen_5609_relaxed.cif,-0.0011864565,-0.0139137685395475,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(AgHg)2_gen_5609_relaxed.cif,-0.05997555,Na(AgHg)2_gen_5609,11.6,0.6633249580710799
MatterGen-base,formula_Mg2CuAu_gen_5912_relaxed.cif,0.00046584383,-6.142000523057286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2CuAu_gen_5912_relaxed.cif,-0.39623278,Mg2CuAu_gen_5912,8.0,0.0
MatterGen-base,formula_Na4CuI5_gen_1573_relaxed.cif,0.9988769,-0.0975645875995909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4CuI5_gen_1573_relaxed.cif,-1.1427008,Na4CuI5_gen_1573,4.0,2.1908902300206643
MatterGen-base,formula_LiMgTlPb_gen_9878_relaxed.cif,0.00051163137,-7.505742151822009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgTlPb_gen_9878_relaxed.cif,-0.16387962,LiMgTlPb_gen_9878,8.0,0.0
MatterGen-base,formula_LiTi2Ni2Pd_gen_9424_relaxed.cif,-0.0007370189,-0.5229351097965548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTi2Ni2Pd_gen_9424_relaxed.cif,-0.41948095,LiTi2Ni2Pd_gen_9424,8.0,0.0
MatterGen-base,formula_LiTl4Cu3S4_gen_8612_relaxed.cif,1.0004027,-0.0675188501345685,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl4Cu3S4_gen_8612_relaxed.cif,-0.6362199,LiTl4Cu3S4_gen_8612,4.0,0.0
MatterGen-base,formula_MnSnPd2C_gen_3769_relaxed.cif,-0.00068823993,-1.6195447051758334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnSnPd2C_gen_3769_relaxed.cif,-0.09568865,MnSnPd2C_gen_3769,4.8,3.919183588453085
MatterGen-base,formula_Mg2Ir3Ru_gen_2480_relaxed.cif,-0.00053207576,-7.78747343133872e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Ir3Ru_gen_2480_relaxed.cif,-0.29630002,Mg2Ir3Ru_gen_2480,12.0,0.0
MatterGen-base,formula_Na17Hg_gen_448_relaxed.cif,-0.0005440861,-1.1075946780277359e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na17Hg_gen_448_relaxed.cif,0.009888813,Na17Hg_gen_448,6.277777777777778,3.0332519321597107
MatterGen-base,formula_LiMg2BeO4_gen_4945_relaxed.cif,1.0005423,-0.1773704764674115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMg2BeO4_gen_4945_relaxed.cif,-2.6808624,LiMg2BeO4_gen_4945,2.5,1.5
MatterGen-base,formula_Mg5Sb_gen_6500_relaxed.cif,-0.00021769479,-1.0387237629084509e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg5Sb_gen_6500_relaxed.cif,-0.16742201,Mg5Sb_gen_6500,12.0,0.0
MatterGen-base,formula_Na5Hf3PdSe7_gen_5746_relaxed.cif,0.9978894,-0.0172634421906231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Hf3PdSe7_gen_5746_relaxed.cif,-1.3513962,Na5Hf3PdSe7_gen_5746,4.75,1.1989578808281798
MatterGen-base,formula_LiMn2SiO6_gen_4717_relaxed.cif,0.99926484,-0.3008827459577859,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMn2SiO6_gen_4717_relaxed.cif,-2.3086705,LiMn2SiO6_gen_4717,3.3,1.7349351572897473
MatterGen-base,formula_Mg2Ge3Ir4_gen_10989_relaxed.cif,0.0004707016,-1.3093135748434923,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Ge3Ir4_gen_10989_relaxed.cif,-0.4266499,Mg2Ge3Ir4_gen_10989,6.444444444444445,2.832788618662658
MatterGen-base,formula_LiSm2YTe4_gen_1379_relaxed.cif,0.99815714,-1.4385637286268274e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSm2YTe4_gen_1379_relaxed.cif,-1.5589907,LiSm2YTe4_gen_1379,6.0,0.0
MatterGen-base,formula_Na2Tl3Cd2_gen_3815_relaxed.cif,-0.0022546574,-8.346928331307735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Tl3Cd2_gen_3815_relaxed.cif,-0.10355883,Na2Tl3Cd2_gen_3815,8.0,2.6186146828319083
MatterGen-base,formula_MnCu_gen_10856_relaxed.cif,-0.0016663522,-7.331530935344657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCu_gen_10856_relaxed.cif,0.15725595,MnCu_gen_10856,12.0,0.0
MatterGen-base,formula_MgZn2Pd_gen_6245_relaxed.cif,-0.00027557835,-1.3685568362243965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZn2Pd_gen_6245_relaxed.cif,-0.37488896,MgZn2Pd_gen_6245,8.5,0.5
MatterGen-base,formula_LiY(NiBi)2_gen_3757_relaxed.cif,-0.00085009634,9.728230456112788e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY(NiBi)2_gen_3757_relaxed.cif,-0.4722665,LiY(NiBi)2_gen_3757,6.333333333333333,4.749268949591669
MatterGen-base,formula_Na2ScZnO4_gen_139_relaxed.cif,0.99994254,-2.044967537447062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2ScZnO4_gen_139_relaxed.cif,-2.3575056,Na2ScZnO4_gen_139,4.5,1.5
MatterGen-base,formula_Na4ZrSc3Se8_gen_2734_relaxed.cif,1.0015789,-1.3065153846750725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4ZrSc3Se8_gen_2734_relaxed.cif,-1.6674191,Na4ZrSc3Se8_gen_2734,5.625,0.9921567416492215
MatterGen-base,formula_MgZnAg4_gen_5872_relaxed.cif,-0.0004290901,-9.717928281861912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZnAg4_gen_5872_relaxed.cif,-0.12293355,MgZnAg4_gen_5872,12.0,0.0
MatterGen-base,formula_MgInGa_gen_2997_relaxed.cif,-0.0012123175,-0.6484209604224571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgInGa_gen_2997_relaxed.cif,-0.13451867,MgInGa_gen_2997,7.0,0.816496580927726
MatterGen-base,formula_MgAsRh_gen_1855_relaxed.cif,-0.00063342974,-2.3925027009868343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAsRh_gen_1855_relaxed.cif,-0.59327376,MgAsRh_gen_1855,6.666666666666667,5.185449728701348
MatterGen-base,formula_Na2Sr13_gen_10273_relaxed.cif,-0.0018544756,-3.88927386966634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sr13_gen_10273_relaxed.cif,-0.06363964,Na2Sr13_gen_10273,8.133333333333333,0.33993463423951903
MatterGen-base,formula_LiRhSe2_gen_5078_relaxed.cif,-0.00032734126,-1.3170891760445594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiRhSe2_gen_5078_relaxed.cif,-0.9293363,LiRhSe2_gen_5078,5.5,1.6583123951777
MatterGen-base,formula_LiPrAg2Pd_gen_2813_relaxed.cif,-0.0009192787,-0.0168980412708922,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrAg2Pd_gen_2813_relaxed.cif,-0.43057138,LiPrAg2Pd_gen_2813,7.6,1.3564659966250536
MatterGen-base,formula_MoPd4W_gen_6534_relaxed.cif,-0.00024003536,-1.1534973403245401e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MoPd4W_gen_6534_relaxed.cif,-0.099503525,MoPd4W_gen_6534,12.0,0.0
MatterGen-base,formula_LiSm(MgPd2)2_gen_3472_relaxed.cif,-0.0010033473,-0.4307639912873836,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSm(MgPd2)2_gen_3472_relaxed.cif,-0.7057084,LiSm(MgPd2)2_gen_3472,6.5,1.5
MatterGen-base,formula_LiLa2Nd_gen_7168_relaxed.cif,-0.0006907582,-6.494405908560094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa2Nd_gen_7168_relaxed.cif,0.098160684,LiLa2Nd_gen_7168,9.0,1.7320508075688772
MatterGen-base,formula_Mg(CuAg)2_gen_6822_relaxed.cif,-0.0002409853,-1.1457935455929016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg(CuAg)2_gen_6822_relaxed.cif,-0.087099254,Mg(CuAg)2_gen_6822,4.0,2.6832815729997477
MatterGen-base,formula_LiLaMg14_gen_8366_relaxed.cif,-0.00055680424,-1.3001475768385973e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaMg14_gen_8366_relaxed.cif,-0.027656749,LiLaMg14_gen_8366,12.0,0.0
MatterGen-base,formula_LuRh4Pb_gen_11331_relaxed.cif,-0.0012831464,-1.5644292096095125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuRh4Pb_gen_11331_relaxed.cif,-0.42459756,LuRh4Pb_gen_11331,9.333333333333334,4.714045207910316
MatterGen-base,formula_Mg3Tl13Hg3_gen_1999_relaxed.cif,-0.0005039349,2.9598731416845943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3Tl13Hg3_gen_1999_relaxed.cif,0.014490277,Mg3Tl13Hg3_gen_1999,8.631578947368421,2.20550808839547
MatterGen-base,formula_Mg2Cd2Pd2Au_gen_6718_relaxed.cif,-0.0010072775,-9.191168349036358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Cd2Pd2Au_gen_6718_relaxed.cif,-0.4997507,Mg2Cd2Pd2Au_gen_6718,10.571428571428571,1.3997084244475304
MatterGen-base,formula_LiTb3Er3S8_gen_4871_relaxed.cif,0.99751365,-1.633709835423457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb3Er3S8_gen_4871_relaxed.cif,-2.2928464,LiTb3Er3S8_gen_4871,5.6,0.48989794855663554
MatterGen-base,formula_Mn3FeCo2_gen_10403_relaxed.cif,-0.0021606758,-1.624089614687448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3FeCo2_gen_10403_relaxed.cif,0.061610535,Mn3FeCo2_gen_10403,12.0,0.0
MatterGen-base,formula_MgMn(RuO4)2_gen_10914_relaxed.cif,-0.0012231767,-0.0924128402774559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgMn(RuO4)2_gen_10914_relaxed.cif,-1.7855843,MgMn(RuO4)2_gen_10914,4.0,1.4142135623730951
MatterGen-base,formula_Lu2S3_gen_1886_relaxed.cif,1.0002793,-7.958828829172869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2S3_gen_1886_relaxed.cif,-2.3509915,Lu2S3_gen_1886,4.8,0.9797958971132713
MatterGen-base,formula_LiTb2MgAg2_gen_5990_relaxed.cif,-0.00079016015,-5.3493343696476025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb2MgAg2_gen_5990_relaxed.cif,-0.265489,LiTb2MgAg2_gen_5990,5.666666666666667,1.699673171197595
MatterGen-base,formula_MgTiCoRu_gen_3000_relaxed.cif,0.00029675663,-0.0980844402150959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTiCoRu_gen_3000_relaxed.cif,-0.36751395,MgTiCoRu_gen_3000,8.5,0.5
MatterGen-base,formula_Na2LiI3_gen_9580_relaxed.cif,0.9993931,-0.7528415613279469,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2LiI3_gen_9580_relaxed.cif,-1.2776716,Na2LiI3_gen_9580,3.6666666666666665,1.5986105077709065
MatterGen-base,formula_MgAgAu4_gen_2196_relaxed.cif,0.0006636791,-0.5199382802361003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAgAu4_gen_2196_relaxed.cif,-0.24062112,MgAgAu4_gen_2196,10.0,0.0
MatterGen-base,formula_Na2AgSe2_gen_10390_relaxed.cif,-0.0019236207,-9.92706876757388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2AgSe2_gen_10390_relaxed.cif,-0.8498945,Na2AgSe2_gen_10390,5.2,1.469693845669907
MatterGen-base,formula_LiTbPtAu_gen_5486_relaxed.cif,-0.0019132197,-0.7583084644729915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTbPtAu_gen_5486_relaxed.cif,-0.85293484,LiTbPtAu_gen_5486,8.0,0.0
MatterGen-base,formula_LiMg2Pd_gen_2823_relaxed.cif,-0.0014074184,-1.2193317973333457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMg2Pd_gen_2823_relaxed.cif,-0.39817286,LiMg2Pd_gen_2823,9.0,1.7320508075688772
MatterGen-base,formula_MgScIr4_gen_1842_relaxed.cif,0.001466129,-1.422964591513806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgScIr4_gen_1842_relaxed.cif,-0.57973045,MgScIr4_gen_1842,9.333333333333334,4.714045207910316
MatterGen-base,formula_LiPr2Te3_gen_8847_relaxed.cif,0.9982488,-1.7766300470365488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr2Te3_gen_8847_relaxed.cif,-1.6025337,LiPr2Te3_gen_8847,6.0,0.0
MatterGen-base,formula_Na2Pr5Tl11_gen_6471_relaxed.cif,9.5847994e-05,-5.469981764774597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Pr5Tl11_gen_6471_relaxed.cif,-0.30484256,Na2Pr5Tl11_gen_6471,10.444444444444445,1.5713484026367723
MatterGen-base,formula_Na(MnH3)2_gen_2946_relaxed.cif,0.99489594,-1.9446577189106105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(MnH3)2_gen_2946_relaxed.cif,-0.13891181,Na(MnH3)2_gen_2946,2.7777777777777777,1.314684396244359
MatterGen-base,formula_Mn(NbH)2_gen_1250_relaxed.cif,0.0003086552,-1.9831807697154735e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn(NbH)2_gen_1250_relaxed.cif,-0.23353294,Mn(NbH)2_gen_1250,6.4,1.9595917942265424
MatterGen-base,formula_Mg2MnO4_gen_3631_relaxed.cif,0.999007,-0.2370117137167674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2MnO4_gen_3631_relaxed.cif,-2.4667072,Mg2MnO4_gen_3631,4.857142857142857,1.124858267715973
MatterGen-base,formula_Na3Nd3GeSe8_gen_10948_relaxed.cif,0.9987519,-4.517498762524644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Nd3GeSe8_gen_10948_relaxed.cif,-1.6090596,Na3Nd3GeSe8_gen_10948,4.0,2.449489742783178
MatterGen-base,formula_Na2BiPd_gen_2320_relaxed.cif,-0.0020925254,-4.748836006528676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2BiPd_gen_2320_relaxed.cif,-0.2811031,Na2BiPd_gen_2320,8.0,0.0
MatterGen-base,formula_Na3Hg5Pd_gen_2651_relaxed.cif,-0.0018175356,-0.0272505461585822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Hg5Pd_gen_2651_relaxed.cif,-0.2271141,Na3Hg5Pd_gen_2651,5.333333333333333,2.6246692913372702
MatterGen-base,formula_Mg2(ScAu)3_gen_6930_relaxed.cif,0.00027664378,-0.0299750133651815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2(ScAu)3_gen_6930_relaxed.cif,-0.6616701,Mg2(ScAu)3_gen_6930,6.5,1.9364916731037085
MatterGen-base,formula_LiSmZnRh2_gen_4449_relaxed.cif,-0.0015812442,-1.9439263826581727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSmZnRh2_gen_4449_relaxed.cif,-0.5045506,LiSmZnRh2_gen_4449,5.2,4.06939798987516
MatterGen-base,formula_Mg2NbNiIr2_gen_5571_relaxed.cif,9.778887e-06,-7.467447370089482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2NbNiIr2_gen_5571_relaxed.cif,-0.42742068,Mg2NbNiIr2_gen_5571,8.0,0.0
MatterGen-base,formula_LiZnSb_gen_11541_relaxed.cif,-0.0017445385,-0.6040232796697922,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnSb_gen_11541_relaxed.cif,-0.38668472,LiZnSb_gen_11541,6.0,2.160246899469287
MatterGen-base,formula_Na2Li3(IO4)3_gen_5131_relaxed.cif,0.99841774,-0.5077729972290157,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Li3(IO4)3_gen_5131_relaxed.cif,-1.4225801,Na2Li3(IO4)3_gen_5131,2.3,1.1
MatterGen-base,formula_LiTbYHg_gen_10447_relaxed.cif,-0.0009382963,-1.0597827597502917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTbYHg_gen_10447_relaxed.cif,-0.24485981,LiTbYHg_gen_10447,8.0,0.0
MatterGen-base,formula_LiMgNi2_gen_9463_relaxed.cif,-0.00010676682,-1.824688997957428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgNi2_gen_9463_relaxed.cif,-0.12715802,LiMgNi2_gen_9463,12.0,0.0
MatterGen-base,formula_Mn2VRu_gen_9542_relaxed.cif,-0.0021095164,-1.8467312282301456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2VRu_gen_9542_relaxed.cif,-0.18139608,Mn2VRu_gen_9542,8.0,0.0
MatterGen-base,formula_Na2Os2O7_gen_3042_relaxed.cif,-0.0014517792,-3.227158628088659,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Os2O7_gen_3042_relaxed.cif,-1.7273486,Na2Os2O7_gen_3042,3.6363636363636362,3.1413004623947263
MatterGen-base,formula_Na2HgPbCl8_gen_778_relaxed.cif,1.0001277,-7.874912818792364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2HgPbCl8_gen_778_relaxed.cif,-1.4689701,Na2HgPbCl8_gen_778,2.6666666666666665,2.0548046676563256
MatterGen-base,formula_Mn2NiSe4_gen_1730_relaxed.cif,-0.0016040951,-1.11573473185054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2NiSe4_gen_1730_relaxed.cif,-0.48081586,Mn2NiSe4_gen_1730,5.142857142857143,0.8329931278350429
MatterGen-base,formula_LiTb4Tm7_gen_1261_relaxed.cif,-0.0017668754,-6.846804394343441e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb4Tm7_gen_1261_relaxed.cif,0.037565365,LiTb4Tm7_gen_1261,6.166666666666667,3.0505008696205214
MatterGen-base,formula_LiZnPd_gen_2838_relaxed.cif,-0.0005817972,-1.0553511998946703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnPd_gen_2838_relaxed.cif,-0.46132943,LiZnPd_gen_2838,10.666666666666666,2.0548046676563256
MatterGen-base,formula_LiTmAu_gen_5171_relaxed.cif,-8.3666295e-05,-1.113215076753104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTmAu_gen_5171_relaxed.cif,-0.6199869,LiTmAu_gen_5171,7.0,1.4142135623730951
MatterGen-base,formula_LiTbTmIn_gen_7075_relaxed.cif,-0.0013895817,2.6296077818718592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTbTmIn_gen_7075_relaxed.cif,-0.2237629,LiTbTmIn_gen_7075,8.0,0.0
MatterGen-base,formula_Na2InFeO4_gen_9634_relaxed.cif,0.99938345,-1.9000667264059857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2InFeO4_gen_9634_relaxed.cif,-1.9011023,Na2InFeO4_gen_9634,4.5,1.5
MatterGen-base,formula_Mn4OsW_gen_5111_relaxed.cif,-0.0005814396,-5.67927167896864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn4OsW_gen_5111_relaxed.cif,-0.09559592,Mn4OsW_gen_5111,9.333333333333334,4.714045207910316
MatterGen-base,formula_LiTb2Nb2V2O12_gen_1320_relaxed.cif,1.0002362,-0.3171832653448829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb2Nb2V2O12_gen_1320_relaxed.cif,-3.134676,LiTb2Nb2V2O12_gen_1320,3.3157894736842106,1.5235910343294872
MatterGen-base,formula_MgFeSiO4_gen_6620_relaxed.cif,1.0002661,-0.5951086376362783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgFeSiO4_gen_6620_relaxed.cif,-2.8142219,MgFeSiO4_gen_6620,2.2857142857142856,1.4846149779161808
MatterGen-base,formula_Mn3(TlSe2)2_gen_2711_relaxed.cif,0.005821895,-0.0251284034003099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3(TlSe2)2_gen_2711_relaxed.cif,-0.4879219,Mn3(TlSe2)2_gen_2711,4.0,1.8856180831641267
MatterGen-base,formula_Mn(PdAu)2_gen_10188_relaxed.cif,0.00031882524,-5.386252041028948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn(PdAu)2_gen_10188_relaxed.cif,-0.13737014,Mn(PdAu)2_gen_10188,11.5,0.5
MatterGen-base,formula_LiScGePt_gen_7661_relaxed.cif,-0.0012917593,2.8331146796527725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiScGePt_gen_7661_relaxed.cif,-0.8434911,LiScGePt_gen_7661,8.0,0.0
MatterGen-base,formula_Na2SnI6_gen_2119_relaxed.cif,0.99934816,-0.5830607341255936,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SnI6_gen_2119_relaxed.cif,-1.0385107,Na2SnI6_gen_2119,2.6666666666666665,2.357022603955158
MatterGen-base,formula_Na2Mn3HgI8_gen_11342_relaxed.cif,0.99793684,-0.0420538476479526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Mn3HgI8_gen_11342_relaxed.cif,-0.85849905,Na2Mn3HgI8_gen_11342,2.5714285714285716,1.2936264483053452
MatterGen-base,formula_LiPr2CuPd2_gen_1874_relaxed.cif,-0.0010241866,-8.899205469588716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPr2CuPd2_gen_1874_relaxed.cif,-0.52791893,LiPr2CuPd2_gen_1874,7.333333333333333,4.422166387140534
MatterGen-base,formula_Mg2CuAg3Se4_gen_4050_relaxed.cif,1.0008936,-0.1027697609992979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2CuAg3Se4_gen_4050_relaxed.cif,-0.6893177,Mg2CuAg3Se4_gen_4050,3.6,1.019803902718557
MatterGen-base,formula_Na3PH2O3F5_gen_6605_relaxed.cif,1.0011166,-0.5069009760096551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3PH2O3F5_gen_6605_relaxed.cif,-2.5296757,Na3PH2O3F5_gen_6605,2.4285714285714284,1.5452362609131383
MatterGen-base,formula_LiSc3Sn3Pd2_gen_5198_relaxed.cif,0.0010204054,-5.197175181282943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSc3Sn3Pd2_gen_5198_relaxed.cif,-0.7669294,LiSc3Sn3Pd2_gen_5198,8.666666666666666,2.0548046676563256
MatterGen-base,formula_MnPdSe7_gen_5402_relaxed.cif,-0.0020802878,-0.049565555130858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnPdSe7_gen_5402_relaxed.cif,-0.51936173,MnPdSe7_gen_5402,3.6666666666666665,1.763834207376394
MatterGen-base,formula_MnMo3(PbO3)4_gen_9493_relaxed.cif,0.99886775,-8.726393068582331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnMo3(PbO3)4_gen_9493_relaxed.cif,-1.8395125,MnMo3(PbO3)4_gen_9493,2.9,2.0223748416156684
MatterGen-base,formula_LiPrMgCd_gen_1998_relaxed.cif,-0.0015644319,-1.273491912272826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPrMgCd_gen_1998_relaxed.cif,-0.19711149,LiPrMgCd_gen_1998,8.0,0.0
MatterGen-base,formula_LiInSb2_gen_10723_relaxed.cif,-0.0018661804,-1.396280541236203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiInSb2_gen_10723_relaxed.cif,-0.17373413,LiInSb2_gen_10723,12.0,0.0
MatterGen-base,formula_Mg2Ti3Si2O11_gen_2418_relaxed.cif,1.0003062,-0.2626748659214786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Ti3Si2O11_gen_2418_relaxed.cif,-3.1532605,Mg2Ti3Si2O11_gen_2418,2.111111111111111,1.1967032904743342
MatterGen-base,formula_Na4LaCe3Se8_gen_7448_relaxed.cif,1.0000256,8.88933968172702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4LaCe3Se8_gen_7448_relaxed.cif,-1.8334268,Na4LaCe3Se8_gen_7448,6.0,0.0
MatterGen-base,formula_MgHg3Pb_gen_4191_relaxed.cif,-0.00096802413,-0.3561561037061814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgHg3Pb_gen_4191_relaxed.cif,-0.13973546,MgHg3Pb_gen_4191,8.4,3.1999999999999997
MatterGen-base,formula_Na2TlPbCl8_gen_4845_relaxed.cif,1.0019974,-1.6869270088837371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TlPbCl8_gen_4845_relaxed.cif,-1.5707357,Na2TlPbCl8_gen_4845,3.6666666666666665,1.7950549357115015
MatterGen-base,formula_Na3Ce3YSe8_gen_1327_relaxed.cif,0.9991952,-2.630239886177298e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Ce3YSe8_gen_1327_relaxed.cif,-1.8655502,Na3Ce3YSe8_gen_1327,5.6,0.4898979485566356
MatterGen-base,formula_Mg3CdGa_gen_6759_relaxed.cif,-0.00061284006,-7.757673543692164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3CdGa_gen_6759_relaxed.cif,-0.11810033,Mg3CdGa_gen_6759,10.6,1.2
MatterGen-base,formula_LiTb2(CeTe2)3_gen_3103_relaxed.cif,1.0033491,-5.310638533239137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb2(CeTe2)3_gen_3103_relaxed.cif,-1.5857762,LiTb2(CeTe2)3_gen_3103,6.0,0.0
MatterGen-base,formula_Na7NiO4_gen_1220_relaxed.cif,0.9999466,-2.0425270443141774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na7NiO4_gen_1220_relaxed.cif,-1.303046,Na7NiO4_gen_1220,3.6666666666666665,1.8856180831641267
MatterGen-base,formula_LiSc2Al_gen_1995_relaxed.cif,-0.0019147769,-8.010970458790126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSc2Al_gen_1995_relaxed.cif,-0.2422679,LiSc2Al_gen_1995,8.0,0.0
MatterGen-base,formula_MgRhW_gen_1431_relaxed.cif,0.0009255782,-7.479151352401965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgRhW_gen_1431_relaxed.cif,-0.23531175,MgRhW_gen_1431,9.333333333333334,1.699673171197595
MatterGen-base,formula_LiZnF3_gen_8383_relaxed.cif,0.9998195,-0.2674021223778425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnF3_gen_8383_relaxed.cif,-2.8090053,LiZnF3_gen_8383,4.0,1.0954451150103321
MatterGen-base,formula_LiNdHPt_gen_5612_relaxed.cif,-0.0018471554,-2.230042632254231e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNdHPt_gen_5612_relaxed.cif,-0.6760093,LiNdHPt_gen_5612,2.5,0.5
MatterGen-base,formula_LiYCuSi_gen_405_relaxed.cif,2.8721988e-05,-2.240416855434824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYCuSi_gen_405_relaxed.cif,-0.4551665,LiYCuSi_gen_405,8.0,0.0
MatterGen-base,formula_Na3LiMnBr2F5_gen_8085_relaxed.cif,0.99966216,-1.9848118371655727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3LiMnBr2F5_gen_8085_relaxed.cif,-2.5834172,Na3LiMnBr2F5_gen_8085,3.5,1.6072751268321592
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MatterGen-base,formula_Na3Bi_gen_4108_relaxed.cif,0.005845342,-8.507385311708844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Bi_gen_4108_relaxed.cif,-0.3107735,Na3Bi_gen_4108,4.5,4.330127018922194
MatterGen-base,formula_MgGe2B3HO9_gen_6546_relaxed.cif,0.9998102,-0.9669939258731882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgGe2B3HO9_gen_6546_relaxed.cif,-2.441321,MgGe2B3HO9_gen_6546,1.9375,1.0879309490955758
MatterGen-base,formula_LiSiOs2_gen_2783_relaxed.cif,-0.002242282,-1.2111059537373438e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSiOs2_gen_2783_relaxed.cif,-0.1195139,LiSiOs2_gen_2783,8.0,0.0
MatterGen-base,formula_MnFe_gen_967_relaxed.cif,-0.0017819777,-7.796371053887962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnFe_gen_967_relaxed.cif,0.07121053,MnFe_gen_967,12.0,0.0
MatterGen-base,formula_Na2PrF6_gen_10831_relaxed.cif,0.7883247,-1.580364647509749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2PrF6_gen_10831_relaxed.cif,-3.3649564,Na2PrF6_gen_10831,4.666666666666667,2.3570226039551585
MatterGen-base,formula_Na3Sn5_gen_1256_relaxed.cif,0.0010599941,-1.7108914865917697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Sn5_gen_1256_relaxed.cif,-0.15499036,Na3Sn5_gen_1256,9.0,3.3166247903554
MatterGen-base,formula_Na2Sn3TeSe6_gen_1532_relaxed.cif,0.99887407,-0.047351406203783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sn3TeSe6_gen_1532_relaxed.cif,-0.82231414,Na2Sn3TeSe6_gen_1532,3.4166666666666665,1.3202482931462383
MatterGen-base,formula_MnZnRh2N_gen_2440_relaxed.cif,-0.0033889264,-1.263497068797424e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnZnRh2N_gen_2440_relaxed.cif,-0.21894586,MnZnRh2N_gen_2440,4.8,3.919183588453085
MatterGen-base,formula_LiTlPt2_gen_2759_relaxed.cif,-0.0019091815,-1.1568794335835857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTlPt2_gen_2759_relaxed.cif,-0.3124252,LiTlPt2_gen_2759,10.5,1.5
MatterGen-base,formula_LiMgSc2_gen_10061_relaxed.cif,-0.0016522557,-1.8214920529214106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgSc2_gen_10061_relaxed.cif,0.090710476,LiMgSc2_gen_10061,8.0,0.0
MatterGen-base,formula_Lu2PdRh_gen_6658_relaxed.cif,-0.00065847114,-3.722485517633805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2PdRh_gen_6658_relaxed.cif,-0.99764025,Lu2PdRh_gen_6658,8.0,0.0
MatterGen-base,formula_Mg3(Si2Ru)2_gen_2584_relaxed.cif,0.0010879412,-0.1109953554784099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3(Si2Ru)2_gen_2584_relaxed.cif,-0.40842253,Mg3(Si2Ru)2_gen_2584,5.444444444444445,1.0657403385139377
MatterGen-base,formula_MgPd2_gen_8797_relaxed.cif,-0.0017108992,-9.380765633833628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgPd2_gen_8797_relaxed.cif,-0.6348526,MgPd2_gen_8797,11.333333333333334,0.9428090415820634
MatterGen-base,formula_Na4Bi3Pd4_gen_2611_relaxed.cif,-0.0014803782,-1.0846248532875384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4Bi3Pd4_gen_2611_relaxed.cif,-0.30242443,Na4Bi3Pd4_gen_2611,6.909090909090909,1.6762808104168887
MatterGen-base,formula_Mg2Ga9Hg_gen_720_relaxed.cif,-0.000333447,-0.0126960201917473,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Ga9Hg_gen_720_relaxed.cif,-0.043601885,Mg2Ga9Hg_gen_720,11.25,0.82915619758885
MatterGen-base,formula_Mo2RuRh_gen_7383_relaxed.cif,-0.0007302612,-1.0972909736383737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mo2RuRh_gen_7383_relaxed.cif,-0.13832375,Mo2RuRh_gen_7383,12.0,0.0
MatterGen-base,formula_MnAl4CuS8_gen_10421_relaxed.cif,-0.0014252067,-0.0985134537400428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnAl4CuS8_gen_10421_relaxed.cif,-1.2180715,MnAl4CuS8_gen_10421,4.571428571428571,0.9035079029052514
MatterGen-base,formula_MgAl2Ag_gen_1547_relaxed.cif,0.0009997711,-1.0283372780848013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAl2Ag_gen_1547_relaxed.cif,-0.082279995,MgAl2Ag_gen_1547,12.0,0.0
MatterGen-base,formula_Na2IrSe2Cl11_gen_9880_relaxed.cif,0.9992721,-0.0991020649202185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2IrSe2Cl11_gen_9880_relaxed.cif,-1.1414604,Na2IrSe2Cl11_gen_9880,2.0625,1.5599979967935855
MatterGen-base,formula_Mn4C3_gen_7982_relaxed.cif,-0.0015629195,-2.330230740935713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn4C3_gen_7982_relaxed.cif,0.0022529364,Mn4C3_gen_7982,5.142857142857143,0.8329931278350429
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MatterGen-base,formula_Lu2SCl2_gen_7991_relaxed.cif,-0.00069575384,-0.1131743994823328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2SCl2_gen_7991_relaxed.cif,-2.3670914,Lu2SCl2_gen_7991,4.8,1.4696938456699067
MatterGen-base,formula_LiLaS2_gen_2693_relaxed.cif,0.008691534,-0.0634898556230949,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaS2_gen_2693_relaxed.cif,-2.2367756,LiLaS2_gen_2693,3.75,2.0463381929681126
MatterGen-base,formula_LiLaZnIn2_gen_5213_relaxed.cif,-0.00091895834,-7.652190437367181e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaZnIn2_gen_5213_relaxed.cif,-0.3820961,LiLaZnIn2_gen_5213,6.0,5.176871642217914
MatterGen-base,formula_LiSnHg2_gen_2982_relaxed.cif,-0.0019341856,-4.630188919368232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSnHg2_gen_2982_relaxed.cif,-0.18736246,LiSnHg2_gen_2982,12.0,0.0
MatterGen-base,formula_Na2SrSn8_gen_2201_relaxed.cif,-0.00013644621,-0.0366385560015744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SrSn8_gen_2201_relaxed.cif,-0.20376632,Na2SrSn8_gen_2201,7.454545454545454,2.0610516452281153
MatterGen-base,formula_Mg3Ni_gen_4158_relaxed.cif,-5.4508448e-05,-1.062948005757291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3Ni_gen_4158_relaxed.cif,-0.115455166,Mg3Ni_gen_4158,12.0,0.0
MatterGen-base,formula_Lu4S3Cl5_gen_8468_relaxed.cif,1.0002308,-0.0706055319902235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu4S3Cl5_gen_8468_relaxed.cif,-2.5112782,Lu4S3Cl5_gen_8468,4.0,1.4142135623730951
MatterGen-base,formula_LiTmAgAu_gen_8753_relaxed.cif,-0.0011850893,-0.5617498692272817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTmAgAu_gen_8753_relaxed.cif,-0.52590054,LiTmAgAu_gen_8753,8.0,0.0
MatterGen-base,formula_Na3Y4ErTe8_gen_4721_relaxed.cif,0.9993304,-8.888987705085718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Y4ErTe8_gen_4721_relaxed.cif,-1.5210432,Na3Y4ErTe8_gen_4721,6.0,0.0
MatterGen-base,formula_Na2Sc2Bi2O_gen_5580_relaxed.cif,-0.002643112,-2.6487874475993025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sc2Bi2O_gen_5580_relaxed.cif,-1.3598442,Na2Sc2Bi2O_gen_5580,5.142857142857143,2.695423180587601
MatterGen-base,formula_Na3Tl3PdO8_gen_11251_relaxed.cif,0.9974328,-1.9540630326910644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Tl3PdO8_gen_11251_relaxed.cif,-1.3230348,Na3Tl3PdO8_gen_11251,3.6,2.3323807579381204
MatterGen-base,formula_MgInCu4_gen_10545_relaxed.cif,-0.0004537925,-1.3019663510900513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgInCu4_gen_10545_relaxed.cif,-0.0907887,MgInCu4_gen_10545,9.333333333333334,4.714045207910316
MatterGen-base,formula_Na3Er2HfS6_gen_4024_relaxed.cif,0.9997163,-1.1918897298328837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Er2HfS6_gen_4024_relaxed.cif,-1.9917746,Na3Er2HfS6_gen_4024,5.166666666666667,1.0671873729054748
MatterGen-base,formula_Mn3NiO6_gen_4231_relaxed.cif,0.004705347,-2.354171286188979e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3NiO6_gen_4231_relaxed.cif,-1.7031864,Mn3NiO6_gen_4231,4.2,1.469693845669907
MatterGen-base,formula_LiSbSe2_gen_6696_relaxed.cif,0.9970684,-2.052678670915061,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSbSe2_gen_6696_relaxed.cif,-0.76182663,LiSbSe2_gen_6696,3.25,1.1636866703140785
MatterGen-base,formula_Mg3GaPd2_gen_7837_relaxed.cif,-0.00022461638,-0.3638614086641604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3GaPd2_gen_7837_relaxed.cif,-0.5269373,Mg3GaPd2_gen_7837,9.0,0.816496580927726
MatterGen-base,formula_MnTlPd2_gen_7374_relaxed.cif,-0.0010724589,-0.7566677573786798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTlPd2_gen_7374_relaxed.cif,-0.2020554,MnTlPd2_gen_7374,9.5,1.5
MatterGen-base,formula_MgZn5Au3_gen_1609_relaxed.cif,-0.0012788624,-7.165776001624737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZn5Au3_gen_1609_relaxed.cif,-0.2736439,MgZn5Au3_gen_1609,8.0,2.943920288775949
MatterGen-base,formula_LiSnHRh2_gen_5272_relaxed.cif,1.8913299e-05,-7.888571789927078,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSnHRh2_gen_5272_relaxed.cif,-0.40540993,LiSnHRh2_gen_5272,4.8,3.919183588453085
MatterGen-base,formula_Na(MnCl4)2_gen_9126_relaxed.cif,0.9999474,-0.1418874221113296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(MnCl4)2_gen_9126_relaxed.cif,-1.4919616,Na(MnCl4)2_gen_9126,2.5454545454545454,1.827250112931071
MatterGen-base,formula_Na2Ce(YTe2)3_gen_5098_relaxed.cif,0.99820995,-8.490053997643132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Ce(YTe2)3_gen_5098_relaxed.cif,-1.538109,Na2Ce(YTe2)3_gen_5098,6.0,0.0
MatterGen-base,formula_MgZn2_gen_2738_relaxed.cif,-0.0009227842,-9.73666200050864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZn2_gen_2738_relaxed.cif,-0.13512765,MgZn2_gen_2738,10.666666666666666,0.9428090415820634
MatterGen-base,formula_Na2(GaAu)5_gen_3908_relaxed.cif,-0.0010411963,-0.0135317354118953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2(GaAu)5_gen_3908_relaxed.cif,-0.2897682,Na2(GaAu)5_gen_3908,5.166666666666667,1.3437096247164249
MatterGen-base,formula_MgCu5Au12_gen_3687_relaxed.cif,0.00011730194,-4.438066974433434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCu5Au12_gen_3687_relaxed.cif,-0.05326028,MgCu5Au12_gen_3687,11.333333333333334,1.3333333333333333
MatterGen-base,formula_MgZn2Cd_gen_11713_relaxed.cif,-0.0010742918,-0.7764384708876758,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgZn2Cd_gen_11713_relaxed.cif,-0.0789076,MgZn2Cd_gen_11713,12.0,0.0
MatterGen-base,formula_Na2Ca3SbO6_gen_3005_relaxed.cif,0.99729574,-12.906488976542212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Ca3SbO6_gen_3005_relaxed.cif,-2.6044168,Na2Ca3SbO6_gen_3005,4.5,1.9364916731037085
MatterGen-base,formula_MnCrCo2_gen_9854_relaxed.cif,-0.0008047335,-4.5309395160391336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCrCo2_gen_9854_relaxed.cif,0.062454328,MnCrCo2_gen_9854,12.0,0.0
MatterGen-base,formula_Na13Sr2Li_gen_10828_relaxed.cif,-0.0025436878,-1.423321964359304e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na13Sr2Li_gen_10828_relaxed.cif,0.07713655,Na13Sr2Li_gen_10828,10.8125,1.0734727523323542
MatterGen-base,formula_Na2Sr6As3Se_gen_3714_relaxed.cif,0.99875414,-7.578228951350929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sr6As3Se_gen_3714_relaxed.cif,-1.0743675,Na2Sr6As3Se_gen_3714,4.583333333333333,1.9346977943739831
MatterGen-base,formula_Na2Sc3_gen_3895_relaxed.cif,-0.0015552752,-1.3994384229901145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sc3_gen_3895_relaxed.cif,0.24711645,Na2Sc3_gen_3895,9.6,1.2
MatterGen-base,formula_Na2CuH6Pt_gen_2090_relaxed.cif,-0.0025954098,-2.465996759553221e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CuH6Pt_gen_2090_relaxed.cif,-0.32904947,Na2CuH6Pt_gen_2090,4.2,4.354308211415448
MatterGen-base,formula_MgBeIr_gen_6125_relaxed.cif,0.0003398806,-2.341516275633772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBeIr_gen_6125_relaxed.cif,-0.40984175,MgBeIr_gen_6125,6.666666666666667,5.185449728701348
MatterGen-base,formula_LiTb2Au_gen_2970_relaxed.cif,-0.0022101998,-0.5107402544257719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTb2Au_gen_2970_relaxed.cif,-0.4467488,LiTb2Au_gen_2970,8.5,0.5
MatterGen-base,formula_Na2GaH6Pd_gen_9706_relaxed.cif,-0.0014430434,-2.784070434355821e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2GaH6Pd_gen_9706_relaxed.cif,-0.2536384,Na2GaH6Pd_gen_9706,4.8,3.919183588453085
MatterGen-base,formula_Na2SnBi_gen_340_relaxed.cif,-0.0028375387,-0.8294278520698986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SnBi_gen_340_relaxed.cif,-0.26056296,Na2SnBi_gen_340,12.0,0.0
MatterGen-base,formula_Na2(InAg2)3_gen_6619_relaxed.cif,-0.0010412708,-0.0063882519294581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2(InAg2)3_gen_6619_relaxed.cif,-0.09376256,Na2(InAg2)3_gen_6619,6.636363636363637,1.2984415324623362
MatterGen-base,formula_LuBiPt_gen_1139_relaxed.cif,-0.0012493804,-7.115500512140622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuBiPt_gen_1139_relaxed.cif,-0.99585867,LuBiPt_gen_1139,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Mn(ZnPd4)2_gen_10389_relaxed.cif,-0.00020232797,-8.040521032642424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn(ZnPd4)2_gen_10389_relaxed.cif,-0.3579464,Mn(ZnPd4)2_gen_10389,12.0,0.0
MatterGen-base,formula_Mn7Al_gen_7227_relaxed.cif,-0.0020637475,-1.3384485610074745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn7Al_gen_7227_relaxed.cif,-0.1004096,Mn7Al_gen_7227,4.5,4.330127018922194
MatterGen-base,formula_MnCd2S3_gen_11370_relaxed.cif,0.9990015,-0.1480150612252719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnCd2S3_gen_11370_relaxed.cif,-0.87935865,MnCd2S3_gen_11370,4.0,0.0
MatterGen-base,formula_Na2LaErSe4_gen_4084_relaxed.cif,0.999315,-6.816008801437932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2LaErSe4_gen_4084_relaxed.cif,-1.8664869,Na2LaErSe4_gen_4084,6.0,0.0
MatterGen-base,formula_Na2Sn4PdPt_gen_2791_relaxed.cif,-5.590543e-05,-0.9606313065260796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sn4PdPt_gen_2791_relaxed.cif,-0.33100256,Na2Sn4PdPt_gen_2791,7.0,3.3166247903554
MatterGen-base,formula_LuAg3_gen_8198_relaxed.cif,-0.0004944876,-0.7260598981186223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuAg3_gen_8198_relaxed.cif,-0.2711522,LuAg3_gen_8198,12.0,0.0
MatterGen-base,formula_Na6Sr5_gen_8809_relaxed.cif,-0.0022133961,-4.0612113475409503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na6Sr5_gen_8809_relaxed.cif,-0.016384944,Na6Sr5_gen_8809,4.909090909090909,3.175318035740542
MatterGen-base,formula_LiTaSnRu_gen_4198_relaxed.cif,0.001043722,-3.08952477128676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTaSnRu_gen_4198_relaxed.cif,-0.29744846,LiTaSnRu_gen_4198,8.0,0.0
MatterGen-base,formula_Na3Tb2ScO6_gen_776_relaxed.cif,1.0005279,-1.9012447057349178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Tb2ScO6_gen_776_relaxed.cif,-3.1583164,Na3Tb2ScO6_gen_776,4.5,1.5
MatterGen-base,formula_Na(CoAs)2_gen_5782_relaxed.cif,-0.00090851635,-1.1802756453233684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(CoAs)2_gen_5782_relaxed.cif,-0.34973168,Na(CoAs)2_gen_5782,4.8,1.6000000000000003
MatterGen-base,formula_MnTe(PbO3)2_gen_9568_relaxed.cif,1.0000467,-0.5339422894195316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnTe(PbO3)2_gen_9568_relaxed.cif,-1.670697,MnTe(PbO3)2_gen_9568,3.0,1.5491933384829668
MatterGen-base,formula_Na2Cu5PdI12_gen_46_relaxed.cif,1.000372,-0.0126014359474646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Cu5PdI12_gen_46_relaxed.cif,-0.51171565,Na2Cu5PdI12_gen_46,2.95,1.3219304066402287
MatterGen-base,formula_LiLaTbAl_gen_9365_relaxed.cif,-0.0008799508,-9.564382721960129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLaTbAl_gen_9365_relaxed.cif,-0.18372817,LiLaTbAl_gen_9365,8.0,0.0
MatterGen-base,formula_MgAg2Rh2PbO6_gen_4599_relaxed.cif,1.0001647,-0.0625901297510925,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgAg2Rh2PbO6_gen_4599_relaxed.cif,-1.3126179,MgAg2Rh2PbO6_gen_4599,3.8333333333333335,1.462494064565354
MatterGen-base,formula_Na2CdHgBi2_gen_3023_relaxed.cif,-0.0027164817,-0.2874830928799461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CdHgBi2_gen_3023_relaxed.cif,-0.2029128,Na2CdHgBi2_gen_3023,5.666666666666667,2.4267032964268394
MatterGen-base,formula_LiSmPt4_gen_8761_relaxed.cif,-0.0027418733,-3.71596408562793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSmPt4_gen_8761_relaxed.cif,-0.86241615,LiSmPt4_gen_8761,9.333333333333334,4.714045207910316
MatterGen-base,formula_Mn2NiRh_gen_11162_relaxed.cif,-0.002053298,-8.841122902488554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2NiRh_gen_11162_relaxed.cif,-0.14926258,Mn2NiRh_gen_11162,8.0,0.0
MatterGen-base,formula_Mg3Si2S2O13_gen_10194_relaxed.cif,1.0008814,-0.3792302897490832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg3Si2S2O13_gen_10194_relaxed.cif,-2.6716392,Mg3Si2S2O13_gen_10194,2.15,1.49248115565993
MatterGen-base,formula_LiMgZn3Ag_gen_5075_relaxed.cif,-0.0017556772,-8.126747240567011e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMgZn3Ag_gen_5075_relaxed.cif,-0.19830626,LiMgZn3Ag_gen_5075,10.166666666666666,1.5723301886761007
MatterGen-base,formula_MgIn2Hg4Pb_gen_4532_relaxed.cif,-0.0019483827,-0.2575443914353683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgIn2Hg4Pb_gen_4532_relaxed.cif,-0.083538614,MgIn2Hg4Pb_gen_4532,6.5,1.5
MatterGen-base,formula_Na2Te_gen_150_relaxed.cif,1.0003582,-1.4966047266757634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Te_gen_150_relaxed.cif,-0.7208214,Na2Te_gen_150,6.666666666666667,5.185449728701349
MatterGen-base,formula_LiYbHoGa_gen_11020_relaxed.cif,-0.0013798401,-9.567563404032713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiYbHoGa_gen_11020_relaxed.cif,-0.277569,LiYbHoGa_gen_11020,8.0,0.0
MatterGen-base,formula_Mg2BPt4Rh_gen_2347_relaxed.cif,-0.0018378869,-2.8034107513066937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2BPt4Rh_gen_2347_relaxed.cif,-0.66205096,Mg2BPt4Rh_gen_2347,3.75,3.832427429188973
MatterGen-base,formula_Mg2AlNi2_gen_9936_relaxed.cif,-0.0003186129,-1.0716890525920129e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2AlNi2_gen_9936_relaxed.cif,-0.3139668,Mg2AlNi2_gen_9936,4.8,1.8330302779823362
MatterGen-base,formula_Na2Sr5In3H_gen_729_relaxed.cif,-0.0013692304,-8.84382711305526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Sr5In3H_gen_729_relaxed.cif,-0.31609258,Na2Sr5In3H_gen_729,3.6363636363636362,2.267266166061805
MatterGen-base,formula_MnSnRh2_gen_10609_relaxed.cif,-0.0010522865,-7.181542334909065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnSnRh2_gen_10609_relaxed.cif,-0.42949674,MnSnRh2_gen_10609,8.0,0.0
MatterGen-base,formula_Lu2TlAg_gen_1344_relaxed.cif,-0.00026610866,-1.5699290662725672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu2TlAg_gen_1344_relaxed.cif,-0.3375891,Lu2TlAg_gen_1344,8.0,0.0
MatterGen-base,formula_MgTlGa2RuF13_gen_1958_relaxed.cif,1.0006999,-0.0775786270690213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTlGa2RuF13_gen_1958_relaxed.cif,-2.761337,MgTlGa2RuF13_gen_1958,2.4444444444444446,1.640535895581489
MatterGen-base,formula_Mg5In2Hg_gen_9392_relaxed.cif,-0.00042124838,-0.1510779986859696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg5In2Hg_gen_9392_relaxed.cif,-0.1115046,Mg5In2Hg_gen_9392,12.0,0.0
MatterGen-base,formula_LiZnCd2_gen_1097_relaxed.cif,-0.0022562891,-0.0399056820162462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnCd2_gen_1097_relaxed.cif,-0.17391914,LiZnCd2_gen_1097,12.0,0.0
MatterGen-base,formula_Mg(Zn2Au)2_gen_7791_relaxed.cif,0.000266321,-1.0661852346803342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg(Zn2Au)2_gen_7791_relaxed.cif,-0.29194105,Mg(Zn2Au)2_gen_7791,9.714285714285714,0.4517539514526256
MatterGen-base,formula_Na2La4IrO8_gen_675_relaxed.cif,0.999176,-0.227371979262755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2La4IrO8_gen_675_relaxed.cif,-2.9594424,Na2La4IrO8_gen_675,3.1333333333333333,1.586050300449376
MatterGen-base,formula_Na4ZnAu3_gen_7896_relaxed.cif,-0.0030724593,-0.0062012086248126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na4ZnAu3_gen_7896_relaxed.cif,-0.34843463,Na4ZnAu3_gen_7896,7.25,4.085033659592048
MatterGen-base,formula_LiTl3(BiAu2)2_gen_11388_relaxed.cif,-0.0008603856,-0.429030314238672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl3(BiAu2)2_gen_11388_relaxed.cif,-0.13420044,LiTl3(BiAu2)2_gen_11388,4.8,1.7776388834631178
MatterGen-base,formula_LiMnRh2_gen_11534_relaxed.cif,-0.0009974949,-0.0103849535740633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiMnRh2_gen_11534_relaxed.cif,-0.22702488,LiMnRh2_gen_11534,12.0,0.0
MatterGen-base,formula_LiPdAu_gen_8808_relaxed.cif,-0.00085652247,-0.9728936045897671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiPdAu_gen_8808_relaxed.cif,-0.4501933,LiPdAu_gen_8808,8.666666666666666,0.4714045207910317
MatterGen-base,formula_Mg2CrGa3O8_gen_5845_relaxed.cif,0.9985018,-0.076514148624701,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2CrGa3O8_gen_5845_relaxed.cif,-2.5311348,Mg2CrGa3O8_gen_5845,3.5714285714285716,1.635074734608514
MatterGen-base,formula_MnNbIn_gen_8360_relaxed.cif,-1.6953796e-05,-0.1306233106717485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnNbIn_gen_8360_relaxed.cif,0.019890964,MnNbIn_gen_8360,7.0,2.160246899469287
MatterGen-base,formula_Mn4O5F3_gen_8934_relaxed.cif,0.0014141276,-0.0665918120546218,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn4O5F3_gen_8934_relaxed.cif,-2.1766481,Mn4O5F3_gen_8934,3.4166666666666665,1.114924013354971
MatterGen-base,formula_Na2TlAuBr6_gen_4321_relaxed.cif,0.9986414,-0.0633012274646025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2TlAuBr6_gen_4321_relaxed.cif,-1.2245363,Na2TlAuBr6_gen_4321,2.3,1.4177446878757822
MatterGen-base,formula_MgNiIr_gen_9480_relaxed.cif,-0.0007134229,-9.541364247366001e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgNiIr_gen_9480_relaxed.cif,-0.2694198,MgNiIr_gen_9480,9.333333333333334,1.8856180831641267
MatterGen-base,formula_Lu7B11C2_gen_7832_relaxed.cif,-0.0011394024,-1.492955321633547e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu7B11C2_gen_7832_relaxed.cif,-0.5842971,Lu7B11C2_gen_7832,3.1,2.2561028345356955
MatterGen-base,formula_LuReN3_gen_11273_relaxed.cif,0.92760587,-2.395414179202712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuReN3_gen_11273_relaxed.cif,-0.95372546,LuReN3_gen_11273,3.0,2.280350850198276
MatterGen-base,formula_LuBPd5_gen_3188_relaxed.cif,-0.00011225417,-0.1289544818020373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuBPd5_gen_3188_relaxed.cif,-0.66643524,LuBPd5_gen_3188,5.142857142857143,4.61143211187685
MatterGen-base,formula_Na2LiH3F6_gen_1895_relaxed.cif,1.001385,-0.5841855776579528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2LiH3F6_gen_1895_relaxed.cif,-2.527911,Na2LiH3F6_gen_1895,2.0,1.224744871391589
MatterGen-base,formula_LiY(AgI3)2_gen_7617_relaxed.cif,0.99918056,3.0557806682307504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiY(AgI3)2_gen_7617_relaxed.cif,-1.0754063,LiY(AgI3)2_gen_7617,2.4,1.9595917942265424
MatterGen-base,formula_Na3Ho2FeO6_gen_5177_relaxed.cif,1.0007018,-2.620744136272357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Ho2FeO6_gen_5177_relaxed.cif,-2.7380252,Na3Ho2FeO6_gen_5177,4.166666666666667,1.3437096247164249
MatterGen-base,formula_Na2SmBiS4_gen_9815_relaxed.cif,1.0002176,-1.0140755133990937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2SmBiS4_gen_9815_relaxed.cif,-1.4903799,Na2SmBiS4_gen_9815,6.0,0.0
MatterGen-base,formula_Na2VPS4_gen_4805_relaxed.cif,-0.0012014769,-7.299400882672082,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2VPS4_gen_4805_relaxed.cif,-1.1682708,Na2VPS4_gen_4805,4.5,1.5
MatterGen-base,formula_Mn2CdAuN_gen_5971_relaxed.cif,-0.0016622841,-0.80408953314689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2CdAuN_gen_5971_relaxed.cif,-0.21323821,Mn2CdAuN_gen_5971,2.8,0.9797958971132712
MatterGen-base,formula_LiRePbF6_gen_6789_relaxed.cif,0.9986013,-0.0208201424617878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiRePbF6_gen_6789_relaxed.cif,-2.524346,LiRePbF6_gen_6789,3.3333333333333335,1.8856180831641267
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MatterGen-base,formula_Na(InRh)2_gen_9426_relaxed.cif,-0.00087755173,-4.920069108828453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na(InRh)2_gen_9426_relaxed.cif,-0.31044415,Na(InRh)2_gen_9426,6.8,0.9797958971132713
MatterGen-base,formula_MgCdCu2_gen_2697_relaxed.cif,-0.0019382462,-3.78021245441668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgCdCu2_gen_2697_relaxed.cif,-0.066717975,MgCdCu2_gen_2697,9.0,0.7071067811865476
MatterGen-base,formula_LuNiRh2_gen_8016_relaxed.cif,-0.0017405972,-1.0463962882358485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuNiRh2_gen_8016_relaxed.cif,-0.6052804,LuNiRh2_gen_8016,12.0,0.0
MatterGen-base,formula_MgV3O6_gen_8137_relaxed.cif,0.9972968,-0.0787811330868783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgV3O6_gen_8137_relaxed.cif,-2.6219003,MgV3O6_gen_8137,3.9,1.374772708486752
MatterGen-base,formula_Na3CeF8_gen_5941_relaxed.cif,1.0015956,-0.2444670665913718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3CeF8_gen_5941_relaxed.cif,-3.3179238,Na3CeF8_gen_5941,3.5,1.6072751268321592
MatterGen-base,formula_Mg(GeI3)2_gen_1965_relaxed.cif,0.99988794,-0.0284035096587793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg(GeI3)2_gen_1965_relaxed.cif,-0.6044036,Mg(GeI3)2_gen_1965,4.0,1.4142135623730951
MatterGen-base,formula_Mg5In4_gen_10792_relaxed.cif,-0.0009478554,-8.120569488119383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg5In4_gen_10792_relaxed.cif,-0.06314308,Mg5In4_gen_10792,12.0,0.0
MatterGen-base,formula_Na2CdInHg4_gen_567_relaxed.cif,-0.0031165555,-0.311794925725729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2CdInHg4_gen_567_relaxed.cif,-0.19370836,Na2CdInHg4_gen_567,8.25,0.4330127018922193
MatterGen-base,formula_Na5Tb2F11_gen_3642_relaxed.cif,1.0015143,-0.0954509476513904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Tb2F11_gen_3642_relaxed.cif,-3.6674247,Na5Tb2F11_gen_3642,4.0,1.4529663145135578
MatterGen-base,formula_Mn2TlBr12_gen_10352_relaxed.cif,0.996917,-0.4564775162572698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2TlBr12_gen_10352_relaxed.cif,-0.92640245,Mn2TlBr12_gen_10352,2.066666666666667,1.2892719737209144
MatterGen-base,formula_Lu3RhC4_gen_5393_relaxed.cif,-0.00035796314,-2.218057634919948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Lu3RhC4_gen_5393_relaxed.cif,-0.4532973,Lu3RhC4_gen_5393,3.5,2.692582403567252
MatterGen-base,formula_Mn2VGa_gen_8431_relaxed.cif,-0.0015146025,-1.141067370215938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn2VGa_gen_8431_relaxed.cif,-0.24422064,Mn2VGa_gen_8431,8.0,0.0
MatterGen-base,formula_Mg2Cd2W2O11_gen_7128_relaxed.cif,0.99851465,-1.984815798168386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Cd2W2O11_gen_7128_relaxed.cif,-2.0746398,Mg2Cd2W2O11_gen_7128,3.0588235294117645,1.7310516434779013
MatterGen-base,formula_LiTm2Cl4_gen_6805_relaxed.cif,1.0006129,-1.4681208048151697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTm2Cl4_gen_6805_relaxed.cif,-2.2477727,LiTm2Cl4_gen_6805,5.142857142857143,0.9897433186107869
MatterGen-base,formula_MgTiSn_gen_9591_relaxed.cif,0.00018044934,-0.0110492801416234,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgTiSn_gen_9591_relaxed.cif,-0.21565568,MgTiSn_gen_9591,8.333333333333334,1.699673171197595
MatterGen-base,formula_Na2AlCrH8_gen_8119_relaxed.cif,0.9975344,-0.0674309382932728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2AlCrH8_gen_8119_relaxed.cif,-0.19886413,Na2AlCrH8_gen_8119,3.0,2.6770630673681683
MatterGen-base,formula_LiSmY5TlS10_gen_7695_relaxed.cif,1.000029,-0.4837226015579459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSmY5TlS10_gen_7695_relaxed.cif,-2.1384256,LiSmY5TlS10_gen_7695,4.222222222222222,1.082977149423218
MatterGen-base,formula_LuAgHg_gen_2238_relaxed.cif,-0.0007689148,-0.7738786506597903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LuAgHg_gen_2238_relaxed.cif,-0.37432706,LuAgHg_gen_2238,10.0,0.0
MatterGen-base,formula_MgBe2Pd3_gen_5503_relaxed.cif,-6.8265945e-05,-0.6398089122784025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgBe2Pd3_gen_5503_relaxed.cif,-0.5475926,MgBe2Pd3_gen_5503,7.333333333333333,0.4714045207910317
MatterGen-base,formula_Na2Li3AlF8_gen_4664_relaxed.cif,1.0007668,-0.9519600128665542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Li3AlF8_gen_4664_relaxed.cif,-3.3086088,Na2Li3AlF8_gen_4664,2.4285714285714284,1.5907898179514348
MatterGen-base,formula_LiTa(NiP)2_gen_11587_relaxed.cif,-0.0006291121,-1.336769345788459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTa(NiP)2_gen_11587_relaxed.cif,-0.70321417,LiTa(NiP)2_gen_11587,6.333333333333333,4.749268949591669
MatterGen-base,formula_LiP2Pt5_gen_1086_relaxed.cif,-0.0019312538,-3.4961517212699187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiP2Pt5_gen_1086_relaxed.cif,-0.53976583,LiP2Pt5_gen_1086,3.5,1.5
MatterGen-base,formula_LiNdMgSn2_gen_2565_relaxed.cif,0.00064349174,-0.0079906002112886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiNdMgSn2_gen_2565_relaxed.cif,-0.54822576,LiNdMgSn2_gen_2565,5.2,1.469693845669907
MatterGen-base,formula_Na8Au7_gen_11774_relaxed.cif,-0.0030321851,-8.198775272441556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na8Au7_gen_11774_relaxed.cif,-0.37201077,Na8Au7_gen_11774,6.133333333333334,1.7074997966487595
MatterGen-base,formula_Mg4Cd2In3_gen_3071_relaxed.cif,-0.0006699115,-0.113152485082191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg4Cd2In3_gen_3071_relaxed.cif,-0.06051351,Mg4Cd2In3_gen_3071,12.0,0.0
MatterGen-base,formula_MnBeVCl6_gen_3096_relaxed.cif,0.9987061,-0.1533130046451911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnBeVCl6_gen_3096_relaxed.cif,-1.6171689,MnBeVCl6_gen_3096,2.3333333333333335,1.4907119849998598
MatterGen-base,formula_Mn3Be2CrFe10GeB3_gen_782_relaxed.cif,-0.001313597,-0.8271770922081007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn3Be2CrFe10GeB3_gen_782_relaxed.cif,-0.21629843,Mn3Be2CrFe10GeB3_gen_782,4.25,1.9461500456028564
MatterGen-base,formula_Mg2ZnRh_gen_4412_relaxed.cif,-0.00062714145,-0.0775288659548039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2ZnRh_gen_4412_relaxed.cif,-0.39140546,Mg2ZnRh_gen_4412,12.0,0.0
MatterGen-base,formula_LiSmCu2_gen_4941_relaxed.cif,-0.0005105436,-0.5241954924175939,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiSmCu2_gen_4941_relaxed.cif,-0.13404809,LiSmCu2_gen_4941,6.0,3.3166247903554
MatterGen-base,formula_Na3Li3(CuSe2)2_gen_7868_relaxed.cif,0.99872816,-0.0800908143691038,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Li3(CuSe2)2_gen_7868_relaxed.cif,-1.0272522,Na3Li3(CuSe2)2_gen_7868,4.666666666666667,2.0949675149960894
MatterGen-base,formula_Na2Al2CuH9_gen_4367_relaxed.cif,0.9997909,-0.3189049388268068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na2Al2CuH9_gen_4367_relaxed.cif,-0.23531327,Na2Al2CuH9_gen_4367,2.0714285714285716,1.1627728997214077
MatterGen-base,formula_MgPd7_gen_11352_relaxed.cif,-0.0021456778,-7.485156093844823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MgPd7_gen_11352_relaxed.cif,-0.32117873,MgPd7_gen_11352,12.0,0.0
MatterGen-base,formula_Na3Cd2Ag_gen_8395_relaxed.cif,-0.0013342574,-1.1684481133203235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na3Cd2Ag_gen_8395_relaxed.cif,-0.060739607,Na3Cd2Ag_gen_8395,8.0,2.345207879911715
MatterGen-base,formula_Na5Tl2Br9_gen_500_relaxed.cif,0.99951184,-0.1156134484054006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Na5Tl2Br9_gen_500_relaxed.cif,-1.5501977,Na5Tl2Br9_gen_500,3.625,1.5761900266148114
MatterGen-base,formula_Mg2Tl5Pb2_gen_10125_relaxed.cif,0.00019233674,-5.003221058309999e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Tl5Pb2_gen_10125_relaxed.cif,0.0065056533,Mg2Tl5Pb2_gen_10125,7.111111111111111,3.212629398844658
MatterGen-base,formula_Mg2Zn4Sn_gen_824_relaxed.cif,-0.0013743304,-0.5481682032024847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mg2Zn4Sn_gen_824_relaxed.cif,-0.11290409,Mg2Zn4Sn_gen_824,9.428571428571429,1.0497813183356477
MatterGen-base,formula_LiZnCd3_gen_11669_relaxed.cif,-0.0030615628,1.1822943677422909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiZnCd3_gen_11669_relaxed.cif,-0.149293,LiZnCd3_gen_11669,7.4,1.5937377450509227
MatterGen-base,formula_LiLa2GaN_gen_3144_relaxed.cif,-0.0020709895,-7.448089148733685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiLa2GaN_gen_3144_relaxed.cif,-0.87448895,LiLa2GaN_gen_3144,4.0,4.0
MatterGen-base,formula_LiTl2As2I5_gen_8904_relaxed.cif,0.9982189,-0.1539373907516255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_LiTl2As2I5_gen_8904_relaxed.cif,-0.6586376,LiTl2As2I5_gen_8904,2.3,1.4177446878757827
MatterGen-base,formula_MnBe5_gen_5774_relaxed.cif,-0.0029434748,-3.2048230201698704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_MnBe5_gen_5774_relaxed.cif,-0.15537655,MnBe5_gen_5774,12.0,0.0
MatterGen-base,formula_Mo2IrW_gen_3093_relaxed.cif,-0.0009563044,-1.2979131678329705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mo2IrW_gen_3093_relaxed.cif,-0.13777,Mo2IrW_gen_3093,10.0,1.4142135623730951
MatterGen-base,formula_Mn(GaCu)2_gen_4973_relaxed.cif,-0.00027297065,-1.242384540185901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part0/formula_Mn(GaCu)2_gen_4973_relaxed.cif,-0.028049842,Mn(GaCu)2_gen_4973,6.8,0.9797958971132713
MatterGen-base,formula_RbNa4Hg5_gen_5282_relaxed.cif,-0.003337983,-0.1879781606412581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa4Hg5_gen_5282_relaxed.cif,-0.25313452,RbNa4Hg5_gen_5282,7.8,1.5684387141358123
MatterGen-base,formula_ReRh3_gen_637_relaxed.cif,-0.0020237565,-8.238303798426948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReRh3_gen_637_relaxed.cif,-0.13954595,ReRh3_gen_637,12.0,0.0
MatterGen-base,formula_RbYSe2_gen_7630_relaxed.cif,0.999066,-0.0247683797997424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbYSe2_gen_7630_relaxed.cif,-1.9100608,RbYSe2_gen_7630,4.5,1.5
MatterGen-base,formula_Pt7Pb3_gen_983_relaxed.cif,-0.00025404617,-5.7167006459879095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt7Pb3_gen_983_relaxed.cif,-0.08969718,Pt7Pb3_gen_983,8.4,1.8547236990991407
MatterGen-base,formula_Pr3NdTl3_gen_9153_relaxed.cif,7.9117715e-05,-3.965526085906343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3NdTl3_gen_9153_relaxed.cif,-0.34000605,Pr3NdTl3_gen_9153,6.857142857142857,0.9897433186107871
MatterGen-base,formula_PrInPt4_gen_11790_relaxed.cif,-0.001273971,-0.973032743482136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrInPt4_gen_11790_relaxed.cif,-0.754254,PrInPt4_gen_11790,6.333333333333333,4.749268949591669
MatterGen-base,formula_RbTlCdIn2_gen_2623_relaxed.cif,-0.00218267,-0.0213011554722594,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTlCdIn2_gen_2623_relaxed.cif,-0.12795909,RbTlCdIn2_gen_2623,6.8,4.621688003316537
MatterGen-base,formula_Pr7Dy3HoMg_gen_9622_relaxed.cif,-0.00092888623,-0.1906990742427786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr7Dy3HoMg_gen_9622_relaxed.cif,0.011712059,Pr7Dy3HoMg_gen_9622,12.0,0.0
MatterGen-base,formula_SbPbF4_gen_11768_relaxed.cif,0.0007426888,-0.9209148665059568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbPbF4_gen_11768_relaxed.cif,-2.5825026,SbPbF4_gen_11768,2.0,1.4142135623730951
MatterGen-base,formula_Sc2Be2ZnRh5_gen_3003_relaxed.cif,-0.002308607,-2.369540483702237e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2Be2ZnRh5_gen_3003_relaxed.cif,-0.7811024,Sc2Be2ZnRh5_gen_3003,5.0,2.8284271247461903
MatterGen-base,formula_Rb5Sb3H4_gen_7824_relaxed.cif,0.99852836,-0.0213141293439857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5Sb3H4_gen_7824_relaxed.cif,-0.46541777,Rb5Sb3H4_gen_7824,2.0,1.4142135623730951
MatterGen-base,formula_Sb3Pd11_gen_1918_relaxed.cif,-0.0009809285,-7.29410377464547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sb3Pd11_gen_1918_relaxed.cif,-0.33892936,Sb3Pd11_gen_1918,9.857142857142858,1.8844151368961317
MatterGen-base,formula_Pr8Co4RuAu5_gen_6301_relaxed.cif,-0.001130037,-5.2913179172082095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Co4RuAu5_gen_6301_relaxed.cif,-0.4796611,Pr8Co4RuAu5_gen_6301,4.888888888888889,2.4241582476968255
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MatterGen-base,formula_RbCo2HBr8_gen_3979_relaxed.cif,0.99634933,-1.1644647040132802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCo2HBr8_gen_3979_relaxed.cif,-1.012227,RbCo2HBr8_gen_3979,2.3333333333333335,1.7950549357115015
MatterGen-base,formula_RbMnH2F8_gen_5371_relaxed.cif,0.9999927,-6.84445898207523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMnH2F8_gen_5371_relaxed.cif,-2.3499804,RbMnH2F8_gen_5371,2.0,2.273030282830976
MatterGen-base,formula_Pr3FeNi5_gen_79_relaxed.cif,-0.00087291,-9.467998613280604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3FeNi5_gen_79_relaxed.cif,-0.2777968,Pr3FeNi5_gen_79,6.0,4.242640687119285
MatterGen-base,formula_Rb3SnS3_gen_4482_relaxed.cif,0.99959445,-0.0186254704484639,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3SnS3_gen_4482_relaxed.cif,-1.2062485,Rb3SnS3_gen_4482,2.7142857142857144,1.6225452416572208
MatterGen-base,formula_Rb3AsAu2_gen_6351_relaxed.cif,0.0006817095,-0.670135359138831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3AsAu2_gen_6351_relaxed.cif,-0.41890034,Rb3AsAu2_gen_6351,4.0,2.0
MatterGen-base,formula_RbS_gen_1976_relaxed.cif,0.99839807,-1.3529777789149186e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbS_gen_1976_relaxed.cif,-1.1361401,RbS_gen_1976,4.5,3.5
MatterGen-base,formula_Sc2CdFeC_gen_10780_relaxed.cif,-0.0007508509,-0.464558853395622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2CdFeC_gen_10780_relaxed.cif,-0.40720725,Sc2CdFeC_gen_10780,3.2,2.4000000000000004
MatterGen-base,formula_RbFeHgBr6_gen_11973_relaxed.cif,-0.0016476363,-0.0180948146878692,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbFeHgBr6_gen_11973_relaxed.cif,-1.0273542,RbFeHgBr6_gen_11973,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Rb4In3Pt2_gen_5785_relaxed.cif,-0.0014293268,-0.0226092469699607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4In3Pt2_gen_5785_relaxed.cif,-0.24673028,Rb4In3Pt2_gen_5785,3.6666666666666665,2.0
MatterGen-base,formula_Pr4P3Cl5_gen_6713_relaxed.cif,1.0005368,-0.809721011900155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4P3Cl5_gen_6713_relaxed.cif,-2.1202352,Pr4P3Cl5_gen_6713,3.5,1.8929694486000912
MatterGen-base,formula_PrDy6Sc_gen_4569_relaxed.cif,-0.0010618083,-1.3177709956100692,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy6Sc_gen_4569_relaxed.cif,0.0038259178,PrDy6Sc_gen_4569,12.0,0.0
MatterGen-base,formula_Rb3TlCd3F8_gen_8060_relaxed.cif,0.99679554,-0.0678111900385146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3TlCd3F8_gen_8060_relaxed.cif,-2.4656537,Rb3TlCd3F8_gen_8060,3.0,1.6733200530681511
MatterGen-base,formula_PrNd(HoHg)4_gen_9490_relaxed.cif,-0.0015244707,-7.07434720586695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd(HoHg)4_gen_9490_relaxed.cif,-0.39271104,PrNd(HoHg)4_gen_9490,7.6,2.154065922853802
MatterGen-base,formula_Pr3Sm(Tm3Sc)2_gen_11348_relaxed.cif,-0.0014672019,-0.1502879108620586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Sm(Tm3Sc)2_gen_11348_relaxed.cif,0.004614219,Pr3Sm(Tm3Sc)2_gen_11348,12.0,0.0
MatterGen-base,formula_PrIn2_gen_6994_relaxed.cif,5.5421144e-05,-8.564657188394004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrIn2_gen_6994_relaxed.cif,-0.49857938,PrIn2_gen_6994,11.333333333333334,0.9428090415820634
MatterGen-base,formula_Pr4Cl3O5_gen_7353_relaxed.cif,1.0000827,-4.087311212197732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Cl3O5_gen_7353_relaxed.cif,-3.3207386,Pr4Cl3O5_gen_7353,4.75,2.6496855159307744
MatterGen-base,formula_Pr3Dy4Hg3_gen_11931_relaxed.cif,-0.0017163716,-0.4413990237200389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Dy4Hg3_gen_11931_relaxed.cif,-0.28499407,Pr3Dy4Hg3_gen_11931,5.9,2.808914381037628
MatterGen-base,formula_Pr3MgCu8_gen_9385_relaxed.cif,-0.00013495237,-9.19318325046005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3MgCu8_gen_9385_relaxed.cif,-0.17006667,Pr3MgCu8_gen_9385,8.5,4.716990566028302
MatterGen-base,formula_SbPbAu2_gen_1245_relaxed.cif,-0.0008419007,-0.3303715278900938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbPbAu2_gen_1245_relaxed.cif,-0.080756545,SbPbAu2_gen_1245,7.0,1.0
MatterGen-base,formula_Pr4SbS3_gen_7289_relaxed.cif,-0.00041341782,-8.332099064493546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4SbS3_gen_7289_relaxed.cif,-2.0226407,Pr4SbS3_gen_7289,6.0,0.0
MatterGen-base,formula_RbSb2Au3_gen_2781_relaxed.cif,-0.00093478337,-0.0144100048193067,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSb2Au3_gen_2781_relaxed.cif,-0.27341694,RbSb2Au3_gen_2781,5.5,0.5
MatterGen-base,formula_PrYCdAu_gen_2570_relaxed.cif,-0.00085320696,-0.0458609062111395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYCdAu_gen_2570_relaxed.cif,-0.59089524,PrYCdAu_gen_2570,8.5,0.5
MatterGen-base,formula_Rb3Er2TmSe6_gen_240_relaxed.cif,0.9984939,-1.049570484748767e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Er2TmSe6_gen_240_relaxed.cif,-1.8986079,Rb3Er2TmSe6_gen_240,4.5,1.5
MatterGen-base,formula_Pr8Bi2Ru_gen_9093_relaxed.cif,-0.0011427253,-0.2392937259501693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Bi2Ru_gen_9093_relaxed.cif,-0.44547448,Pr8Bi2Ru_gen_9093,5.636363636363637,3.2269526089634266
MatterGen-base,formula_Rb2SbPt2_gen_9363_relaxed.cif,0.89049757,-1.390166584746917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2SbPt2_gen_9363_relaxed.cif,-0.38475555,Rb2SbPt2_gen_9363,6.4,3.7735924528226414
MatterGen-base,formula_Rb5Rh2S5_gen_7239_relaxed.cif,0.2989838,-0.0808315485311993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5Rh2S5_gen_7239_relaxed.cif,-1.0949637,Rb5Rh2S5_gen_7239,3.6666666666666665,2.8382310609877335
MatterGen-base,formula_Rb3Na2Br5_gen_9282_relaxed.cif,0.99787533,-0.1352197293316299,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Na2Br5_gen_9282_relaxed.cif,-1.8673813,Rb3Na2Br5_gen_9282,5.2,2.6381811916545836
MatterGen-base,formula_RbMnTl2Ag(HgI2)3_gen_9103_relaxed.cif,0.0023663305,-0.0321343016846567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMnTl2Ag(HgI2)3_gen_9103_relaxed.cif,-0.61992645,RbMnTl2Ag(HgI2)3_gen_9103,3.142857142857143,1.8844151368961313
MatterGen-base,formula_RbMgSi5HO12_gen_78_relaxed.cif,1.0012094,-0.1921432932131738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMgSi5HO12_gen_78_relaxed.cif,-3.0057197,RbMgSi5HO12_gen_78,2.45,1.116915395184434
MatterGen-base,formula_Pr7As2Se3_gen_11212_relaxed.cif,-0.00045983866,-7.778089680982249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr7As2Se3_gen_11212_relaxed.cif,-1.5503019,Pr7As2Se3_gen_11212,5.5,0.7637626158259734
MatterGen-base,formula_PrDy2Sn3Pb4_gen_8916_relaxed.cif,-0.0005918816,-0.0250140588801848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy2Sn3Pb4_gen_8916_relaxed.cif,-0.4660835,PrDy2Sn3Pb4_gen_8916,8.8,1.5999999999999999
MatterGen-base,formula_RbNdCuTe3_gen_5614_relaxed.cif,0.9990945,-1.1447699613934485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNdCuTe3_gen_5614_relaxed.cif,-1.145158,RbNdCuTe3_gen_5614,3.3333333333333335,2.1343747458109497
MatterGen-base,formula_Pr3SnO_gen_11655_relaxed.cif,0.0003784038,-1.665875690900461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3SnO_gen_11655_relaxed.cif,-1.5075746,Pr3SnO_gen_11655,3.2,2.1354156504062622
MatterGen-base,formula_RbTl3(SiTe4)2_gen_11384_relaxed.cif,0.99766755,-0.0648876814841315,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl3(SiTe4)2_gen_11384_relaxed.cif,-0.5396445,RbTl3(SiTe4)2_gen_11384,2.857142857142857,2.263282788250694
MatterGen-base,formula_PrDyRu_gen_8210_relaxed.cif,-0.00035523996,-6.180657666684003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDyRu_gen_8210_relaxed.cif,-0.3355379,PrDyRu_gen_8210,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Rb3La3PtO8_gen_3839_relaxed.cif,0.9999031,-0.0481939771073997,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3La3PtO8_gen_3839_relaxed.cif,-2.6145961,Rb3La3PtO8_gen_3839,2.8666666666666667,1.4996295838935991
MatterGen-base,formula_Rb2TlAu_gen_7520_relaxed.cif,-0.00095176324,-0.796125632260532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TlAu_gen_7520_relaxed.cif,-0.19901389,Rb2TlAu_gen_7520,6.0,5.0
MatterGen-base,formula_PrDy6Y_gen_5469_relaxed.cif,-0.0009308979,-0.8643101124873653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy6Y_gen_5469_relaxed.cif,0.017319709,PrDy6Y_gen_5469,12.0,0.0
MatterGen-base,formula_RbNd5S6_gen_4719_relaxed.cif,-0.0012122914,-1.145583110334328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNd5S6_gen_4719_relaxed.cif,-2.1273897,RbNd5S6_gen_4719,6.666666666666667,1.3743685418725535
MatterGen-base,formula_Pr3Y4Er5_gen_2632_relaxed.cif,-0.0013551824,-0.2736750864691088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Y4Er5_gen_2632_relaxed.cif,0.01882346,Pr3Y4Er5_gen_2632,12.0,0.0
MatterGen-base,formula_Sb2Au_gen_5401_relaxed.cif,-0.00032150745,-6.84406274301689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sb2Au_gen_5401_relaxed.cif,-0.20275235,Sb2Au_gen_5401,4.666666666666667,0.9428090415820634
MatterGen-base,formula_Pt3Rh_gen_3597_relaxed.cif,-0.0006015077,1.9185425195059336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt3Rh_gen_3597_relaxed.cif,-0.022075564,Pt3Rh_gen_3597,12.0,0.0
MatterGen-base,formula_SbH3_gen_6283_relaxed.cif,0.9969878,-1.4421479301223104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbH3_gen_6283_relaxed.cif,-0.112497345,SbH3_gen_6283,2.0,1.7320508075688772
MatterGen-base,formula_Pr4Sn2Rh3_gen_5480_relaxed.cif,-0.00047261268,-0.6881141583323707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Sn2Rh3_gen_5480_relaxed.cif,-0.7414465,Pr4Sn2Rh3_gen_5480,4.666666666666667,1.4142135623730951
MatterGen-base,formula_Rb2Mg3(HgBr4)3_gen_1514_relaxed.cif,0.996567,-0.0935026116372446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Mg3(HgBr4)3_gen_1514_relaxed.cif,-1.5230694,Rb2Mg3(HgBr4)3_gen_1514,2.2,1.4
MatterGen-base,formula_Pr3SmY3S8_gen_7632_relaxed.cif,-0.0019035749,-1.5600121369770612e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3SmY3S8_gen_7632_relaxed.cif,-2.329342,Pr3SmY3S8_gen_7632,5.6,0.48989794855663554
MatterGen-base,formula_Rb2Na8AuO_gen_2667_relaxed.cif,-0.0016431287,-1.6315518133802814e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Na8AuO_gen_2667_relaxed.cif,-0.45897684,Rb2Na8AuO_gen_2667,2.8333333333333335,2.6087459737497545
MatterGen-base,formula_RbLiTiS3_gen_5454_relaxed.cif,0.99891675,-0.4095925680445908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiTiS3_gen_5454_relaxed.cif,-1.6114508,RbLiTiS3_gen_5454,3.8333333333333335,1.343709624716425
MatterGen-base,formula_PrErHg6_gen_5895_relaxed.cif,-0.0017936416,-1.256439448032006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrErHg6_gen_5895_relaxed.cif,-0.35811844,PrErHg6_gen_5895,12.0,0.0
MatterGen-base,formula_Rb2AuI4_gen_294_relaxed.cif,0.99656916,-1.0040614152391454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2AuI4_gen_294_relaxed.cif,-1.0821683,Rb2AuI4_gen_294,3.142857142857143,1.9587584572574415
MatterGen-base,formula_Rb2InAu3_gen_2730_relaxed.cif,-0.0013173185,-0.2157374474310949,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2InAu3_gen_2730_relaxed.cif,-0.31458133,Rb2InAu3_gen_2730,5.333333333333333,3.4960294939005054
MatterGen-base,formula_Rb2Mg3RhF12_gen_3704_relaxed.cif,1.0005107,-0.9576341632116192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Mg3RhF12_gen_3704_relaxed.cif,-3.1518729,Rb2Mg3RhF12_gen_3704,3.0,1.632993161855452
MatterGen-base,formula_PrSm3H_gen_1259_relaxed.cif,-0.00011649355,-2.208476045547503e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm3H_gen_1259_relaxed.cif,-0.18296339,PrSm3H_gen_1259,4.8,3.919183588453085
MatterGen-base,formula_Pr3Nd2Sm6In_gen_605_relaxed.cif,-0.00045273453,-1.6456242336094712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Nd2Sm6In_gen_605_relaxed.cif,-0.060592383,Pr3Nd2Sm6In_gen_605,12.0,0.0
MatterGen-base,formula_Pr7TmRh2_gen_6812_relaxed.cif,-0.00071235746,-0.0093729614330098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr7TmRh2_gen_6812_relaxed.cif,-0.34038544,Pr7TmRh2_gen_6812,2.4,1.8547236990991407
MatterGen-base,formula_Pr6InSn2_gen_1473_relaxed.cif,0.00037463754,-7.616817302025268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6InSn2_gen_1473_relaxed.cif,-0.5199324,Pr6InSn2_gen_1473,6.333333333333333,1.8856180831641267
MatterGen-base,formula_PrZnIn5_gen_10181_relaxed.cif,-0.00034383684,-8.017398765404364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrZnIn5_gen_10181_relaxed.cif,-0.2985788,PrZnIn5_gen_10181,6.285714285714286,3.989782869648269
MatterGen-base,formula_Pr8BP3Cl4_gen_7203_relaxed.cif,8.914992e-05,-1.0155961998607577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8BP3Cl4_gen_7203_relaxed.cif,-1.6090952,Pr8BP3Cl4_gen_7203,4.875,1.4523687548277813
MatterGen-base,formula_Rb3ICl4_gen_3627_relaxed.cif,1.000904,-0.412416957887417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3ICl4_gen_3627_relaxed.cif,-1.8417121,Rb3ICl4_gen_3627,2.75,1.6393596310755
MatterGen-base,formula_Rb2Zn2H3PbS_gen_2041_relaxed.cif,0.9981313,-23.695088025107488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Zn2H3PbS_gen_2041_relaxed.cif,-0.37279826,Rb2Zn2H3PbS_gen_2041,1.5555555555555556,0.8314794192830981
MatterGen-base,formula_RbIn11Pt7_gen_1062_relaxed.cif,-0.00051542744,-6.063852377391875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbIn11Pt7_gen_1062_relaxed.cif,-0.4310821,RbIn11Pt7_gen_1062,5.473684210526316,1.6973174206944317
MatterGen-base,formula_Pr5GaCu2_gen_7528_relaxed.cif,-0.0006163791,-0.175540087201237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5GaCu2_gen_7528_relaxed.cif,-0.21880484,Pr5GaCu2_gen_7528,4.75,2.277608394786075
MatterGen-base,formula_Rb2MnSnF6_gen_2161_relaxed.cif,0.9978957,-1.4584456353521391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2MnSnF6_gen_2161_relaxed.cif,-2.8875134,Rb2MnSnF6_gen_2161,4.2,4.354308211415448
MatterGen-base,formula_SBr_gen_2147_relaxed.cif,0.9984449,-0.2465407569496035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SBr_gen_2147_relaxed.cif,-0.43695685,SBr_gen_2147,1.3333333333333333,0.4714045207910317
MatterGen-base,formula_PrGa5Pd2_gen_2689_relaxed.cif,-0.00018202513,-1.121974863648229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrGa5Pd2_gen_2689_relaxed.cif,-0.59294266,PrGa5Pd2_gen_2689,5.0,4.123105625617661
MatterGen-base,formula_ReWO6_gen_11633_relaxed.cif,0.000645075,-0.3359105978348405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReWO6_gen_11633_relaxed.cif,-2.0901947,ReWO6_gen_11633,3.0,1.7320508075688772
MatterGen-base,formula_Pr6AgIr2Br3_gen_6109_relaxed.cif,-0.00010770559,-6.363880365777523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6AgIr2Br3_gen_6109_relaxed.cif,-1.1469395,Pr6AgIr2Br3_gen_6109,4.5,1.5
MatterGen-base,formula_Pr4NdTm8Tl3_gen_10220_relaxed.cif,-0.0004045628,-0.2368242354639575,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4NdTm8Tl3_gen_10220_relaxed.cif,-0.121303886,Pr4NdTm8Tl3_gen_10220,6.625,2.315032397181517
MatterGen-base,formula_PrYZnSn_gen_2983_relaxed.cif,-0.0007689409,-5.6992233797662934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYZnSn_gen_2983_relaxed.cif,-0.6127372,PrYZnSn_gen_2983,8.0,0.0
MatterGen-base,formula_ReOsO12_gen_4544_relaxed.cif,0.99765456,-0.3290902538549794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReOsO12_gen_4544_relaxed.cif,-1.4445634,ReOsO12_gen_4544,1.4285714285714286,1.049781318335648
MatterGen-base,formula_PrN_gen_1212_relaxed.cif,-0.0011839457,-1.5806648489748532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrN_gen_1212_relaxed.cif,-1.4543658,PrN_gen_1212,6.0,0.0
MatterGen-base,formula_Rb2CuI4_gen_10557_relaxed.cif,0.0013080202,3.564713521718805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CuI4_gen_10557_relaxed.cif,-1.0339956,Rb2CuI4_gen_10557,3.4285714285714284,3.063944369932459
MatterGen-base,formula_Rb2Ce3TaSe8_gen_5321_relaxed.cif,0.9983213,2.0498411130162042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Ce3TaSe8_gen_5321_relaxed.cif,-1.8063033,Rb2Ce3TaSe8_gen_5321,3.142857142857143,2.099562636671296
MatterGen-base,formula_Pr6Mg6Ge5_gen_493_relaxed.cif,-0.0012025982,-6.506799357537664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Mg6Ge5_gen_493_relaxed.cif,-0.61184573,Pr6Mg6Ge5_gen_493,5.647058823529412,1.7469696946961764
MatterGen-base,formula_Sb9Pd2Rh3_gen_10151_relaxed.cif,0.0015776232,-0.8212390340549314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sb9Pd2Rh3_gen_10151_relaxed.cif,-0.4834421,Sb9Pd2Rh3_gen_10151,4.785714285714286,1.8585159758939553
MatterGen-base,formula_RbNdGeSeS2_gen_6380_relaxed.cif,0.99703074,-0.8210159706083889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNdGeSeS2_gen_6380_relaxed.cif,-1.5707073,RbNdGeSeS2_gen_6380,3.5833333333333335,1.8911342863183696
MatterGen-base,formula_Rb4Ce3DyS8_gen_11166_relaxed.cif,0.9982389,-1.4454821559733737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Ce3DyS8_gen_11166_relaxed.cif,-2.1040497,Rb4Ce3DyS8_gen_11166,4.5,1.5
MatterGen-base,formula_Rb4CdHg5_gen_2935_relaxed.cif,-0.0014646165,-7.466486304945495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4CdHg5_gen_2935_relaxed.cif,-0.24345052,Rb4CdHg5_gen_2935,4.0,1.7888543819998317
MatterGen-base,formula_SO3_gen_11049_relaxed.cif,1.0009203,-1.2016659013969313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SO3_gen_11049_relaxed.cif,-1.6417513,SO3_gen_11049,1.5,0.8660254037844386
MatterGen-base,formula_Rb2PdIBr6_gen_11536_relaxed.cif,0.9975172,-0.4366084443830223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2PdIBr6_gen_11536_relaxed.cif,-1.1439421,Rb2PdIBr6_gen_11536,4.0,4.242640687119285
MatterGen-base,formula_RbGaI3_gen_10330_relaxed.cif,0.9974581,-0.7669014919385236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbGaI3_gen_10330_relaxed.cif,-1.1436368,RbGaI3_gen_10330,1.7,1.004987562112089
MatterGen-base,formula_PrYPd2_gen_9809_relaxed.cif,-0.0003899634,-1.1887291034993843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYPd2_gen_9809_relaxed.cif,-0.8045974,PrYPd2_gen_9809,8.5,0.5
MatterGen-base,formula_Pr3Co2Si7_gen_7972_relaxed.cif,0.00046020746,-4.852276641584668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Co2Si7_gen_7972_relaxed.cif,-0.63764447,Pr3Co2Si7_gen_7972,6.5,5.07444578254611
MatterGen-base,formula_RbTb(PbCl4)2_gen_3790_relaxed.cif,1.0005405,-8.916740623010323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTb(PbCl4)2_gen_3790_relaxed.cif,-2.055335,RbTb(PbCl4)2_gen_3790,2.8333333333333335,1.674979270186815
MatterGen-base,formula_Re2Ir_gen_8290_relaxed.cif,-0.0016282126,-7.088784802757608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Re2Ir_gen_8290_relaxed.cif,-0.16355099,Re2Ir_gen_8290,12.0,0.0
MatterGen-base,formula_Pr6SiRh2Br3_gen_5770_relaxed.cif,0.0004826188,-7.48176838941454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6SiRh2Br3_gen_5770_relaxed.cif,-1.2380339,Pr6SiRh2Br3_gen_5770,4.5,1.5
MatterGen-base,formula_Rb4Hg3Te2_gen_5165_relaxed.cif,-4.362315e-05,-6.692256970745521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Hg3Te2_gen_5165_relaxed.cif,-0.7173233,Rb4Hg3Te2_gen_5165,5.333333333333333,2.0
MatterGen-base,formula_Pr3Ho3Sc2_gen_1634_relaxed.cif,-0.0014708079,-1.1102155186761222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Ho3Sc2_gen_1634_relaxed.cif,0.01780355,Pr3Ho3Sc2_gen_1634,12.0,0.0
MatterGen-base,formula_Rh2O3_gen_9505_relaxed.cif,-0.0017569773,-2.8251331548184535e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rh2O3_gen_9505_relaxed.cif,-1.0723851,Rh2O3_gen_9505,4.2,1.3266499161421599
MatterGen-base,formula_PrSm3P4_gen_8988_relaxed.cif,-0.0009760782,-1.175525516823005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm3P4_gen_8988_relaxed.cif,-1.5268446,PrSm3P4_gen_8988,6.0,0.0
MatterGen-base,formula_Rb3CuSe2_gen_2543_relaxed.cif,0.99711835,-8.25018894408147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3CuSe2_gen_2543_relaxed.cif,-1.0502903,Rb3CuSe2_gen_2543,3.6666666666666665,2.357022603955159
MatterGen-base,formula_PrAs2H_gen_9160_relaxed.cif,-0.0013915449,-15.455640249379758,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrAs2H_gen_9160_relaxed.cif,-0.79167044,PrAs2H_gen_9160,4.0,0.0
MatterGen-base,formula_Pr3Y(ErTe3)2_gen_7433_relaxed.cif,0.001820419,-0.8989267032230138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Y(ErTe3)2_gen_7433_relaxed.cif,-1.574539,Pr3Y(ErTe3)2_gen_7433,6.0,0.0
MatterGen-base,formula_Pr6C3SeS2_gen_5827_relaxed.cif,-7.741898e-05,-8.65179306842842e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6C3SeS2_gen_5827_relaxed.cif,-1.2068888,Pr6C3SeS2_gen_5827,5.0,1.4142135623730951
MatterGen-base,formula_PrSmHgAs_gen_5805_relaxed.cif,-0.0012720339,-0.0411902576014916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmHgAs_gen_5805_relaxed.cif,-0.9848857,PrSmHgAs_gen_5805,4.5,1.5
MatterGen-base,formula_PrHo2ErBi4_gen_7321_relaxed.cif,-0.0017846897,-6.030820662894092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHo2ErBi4_gen_7321_relaxed.cif,-0.8660443,PrHo2ErBi4_gen_7321,6.0,0.0
MatterGen-base,formula_PrHo3Zn2_gen_3294_relaxed.cif,-0.0006940812,-7.300613597104393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHo3Zn2_gen_3294_relaxed.cif,-0.23047274,PrHo3Zn2_gen_3294,7.333333333333333,2.748737083745107
MatterGen-base,formula_RbErPb_gen_3384_relaxed.cif,-0.00031355396,-2.4358432575486252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbErPb_gen_3384_relaxed.cif,-0.32526803,RbErPb_gen_3384,5.666666666666667,2.357022603955158
MatterGen-base,formula_Rb4NaCl5_gen_1411_relaxed.cif,0.99985266,-8.294405025836887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4NaCl5_gen_1411_relaxed.cif,-2.180986,Rb4NaCl5_gen_1411,4.7,2.051828452868319
MatterGen-base,formula_Rb6Au3Cl_gen_5266_relaxed.cif,-0.0023406558,-0.0069257803027102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb6Au3Cl_gen_5266_relaxed.cif,-0.7286818,Rb6Au3Cl_gen_5266,5.15,1.3143439428094914
MatterGen-base,formula_RbTb2CuSe4_gen_6170_relaxed.cif,1.0011797,-9.135919712860453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTb2CuSe4_gen_6170_relaxed.cif,-1.729322,RbTb2CuSe4_gen_6170,3.75,2.0463381929681126
MatterGen-base,formula_Rb2ScTe3_gen_3271_relaxed.cif,0.9982959,-0.6308168948604755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2ScTe3_gen_3271_relaxed.cif,-1.3303301,Rb2ScTe3_gen_3271,4.333333333333333,2.8674417556808756
MatterGen-base,formula_RbTl2Pb_gen_10876_relaxed.cif,0.0015316829,-0.4154915692191052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl2Pb_gen_10876_relaxed.cif,-0.1290846,RbTl2Pb_gen_10876,5.75,1.479019945774904
MatterGen-base,formula_Rb3Nd3ScTe8_gen_10621_relaxed.cif,0.99856055,-6.31257043419413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Nd3ScTe8_gen_10621_relaxed.cif,-1.5105102,Rb3Nd3ScTe8_gen_10621,4.4,1.4966629547095767
MatterGen-base,formula_Pr5Nd8Sm2In_gen_1904_relaxed.cif,-0.00036082417,-0.1464089094467,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Nd8Sm2In_gen_1904_relaxed.cif,-0.037996784,Pr5Nd8Sm2In_gen_1904,12.0,0.0
MatterGen-base,formula_Pr8Ir3PdBr4_gen_597_relaxed.cif,0.00014543906,2.4441779379998892e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Ir3PdBr4_gen_597_relaxed.cif,-1.2682589,Pr8Ir3PdBr4_gen_597,4.5,1.5
MatterGen-base,formula_Rb3CaCl4_gen_2771_relaxed.cif,0.99972,-0.0061145128716262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3CaCl4_gen_2771_relaxed.cif,-2.4118803,Rb3CaCl4_gen_2771,4.25,2.436698586202241
MatterGen-base,formula_PrSmAgOs_gen_5751_relaxed.cif,-0.00047718734,-6.175585991849519e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmAgOs_gen_5751_relaxed.cif,-0.10182172,PrSmAgOs_gen_5751,8.0,0.0
MatterGen-base,formula_Rb(In2Ag)4_gen_9735_relaxed.cif,0.00077102706,-0.4170989385321024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb(In2Ag)4_gen_9735_relaxed.cif,-0.055422977,Rb(In2Ag)4_gen_9735,8.615384615384615,3.4980975387390996
MatterGen-base,formula_PrTm5_gen_6128_relaxed.cif,-0.00064950436,-0.683304091623231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTm5_gen_6128_relaxed.cif,-0.014616579,PrTm5_gen_6128,12.0,0.0
MatterGen-base,formula_Rb2CrInCl6_gen_3179_relaxed.cif,0.050558135,-1.2559906653517086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CrInCl6_gen_3179_relaxed.cif,-1.7715218,Rb2CrInCl6_gen_3179,4.2,4.354308211415448
MatterGen-base,formula_PrHgPd_gen_2478_relaxed.cif,-0.00079662725,-3.5645009640493385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHgPd_gen_2478_relaxed.cif,-0.6764847,PrHgPd_gen_2478,8.0,2.943920288775949
MatterGen-base,formula_Rb3Ba(OF)2_gen_4202_relaxed.cif,1.0017769,-0.84219081166656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Ba(OF)2_gen_4202_relaxed.cif,-2.4107213,Rb3Ba(OF)2_gen_4202,4.75,2.165063509461097
MatterGen-base,formula_Pr5RhCl2_gen_8529_relaxed.cif,7.945299e-05,-9.135529673476749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5RhCl2_gen_8529_relaxed.cif,-1.1673157,Pr5RhCl2_gen_8529,3.625,1.6153559979150107
MatterGen-base,formula_Pr6AlPd5_gen_4203_relaxed.cif,-0.0011925176,-1.5096487273344006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6AlPd5_gen_4203_relaxed.cif,-0.7092203,Pr6AlPd5_gen_4203,5.25,1.7853571071357126
MatterGen-base,formula_PrHf2Mn3(FeO6)2_gen_4301_relaxed.cif,0.9984499,-0.96532225330809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHf2Mn3(FeO6)2_gen_4301_relaxed.cif,-2.783845,PrHf2Mn3(FeO6)2_gen_4301,4.05,1.8834808201837367
MatterGen-base,formula_RbMn2O3_gen_11985_relaxed.cif,0.00059659034,-2.0601112097950614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMn2O3_gen_11985_relaxed.cif,-1.8229744,RbMn2O3_gen_11985,3.6666666666666665,0.74535599249993
MatterGen-base,formula_PrCuSn_gen_5283_relaxed.cif,0.00017406046,-5.4033853532486186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrCuSn_gen_5283_relaxed.cif,-0.5828673,PrCuSn_gen_5283,5.333333333333333,1.8856180831641267
MatterGen-base,formula_RbLiBi_gen_3336_relaxed.cif,-0.0012664571,-0.1188437308294281,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiBi_gen_3336_relaxed.cif,-0.43896052,RbLiBi_gen_3336,5.0,0.816496580927726
MatterGen-base,formula_SbPtSe_gen_11015_relaxed.cif,-0.00077662617,-4.39982714170848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbPtSe_gen_11015_relaxed.cif,-0.612846,SbPtSe_gen_11015,4.333333333333333,1.247219128924647
MatterGen-base,formula_Rb2Se2O5_gen_6479_relaxed.cif,0.999606,-2.054787239232072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Se2O5_gen_6479_relaxed.cif,-1.6543859,Rb2Se2O5_gen_6479,2.3333333333333335,1.9436506316151
MatterGen-base,formula_Rb3Er2ScO6_gen_3143_relaxed.cif,0.99974453,-1.4058003811247262e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Er2ScO6_gen_3143_relaxed.cif,-3.0792613,Rb3Er2ScO6_gen_3143,4.5,1.5
MatterGen-base,formula_Rb8Au2ClO_gen_4304_relaxed.cif,-0.0029698163,-0.0920941576328429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb8Au2ClO_gen_4304_relaxed.cif,-0.91760993,Rb8Au2ClO_gen_4304,3.0,2.23606797749979
MatterGen-base,formula_PtSe3F4_gen_2159_relaxed.cif,0.9993739,-0.0735199409296703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PtSe3F4_gen_2159_relaxed.cif,-1.3444422,PtSe3F4_gen_2159,1.8125,1.0135796712641785
MatterGen-base,formula_Rb3Hg2PbF9_gen_9811_relaxed.cif,0.9979335,-1.6813780879642193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Hg2PbF9_gen_9811_relaxed.cif,-2.445392,Rb3Hg2PbF9_gen_9811,3.2666666666666666,1.6519348924485158
MatterGen-base,formula_PrYHo2_gen_836_relaxed.cif,-0.0010809898,-0.3966536270671124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYHo2_gen_836_relaxed.cif,0.01640825,PrYHo2_gen_836,12.0,0.0
MatterGen-base,formula_PrCuAsS_gen_2799_relaxed.cif,1.0008265,-9.35733602351114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrCuAsS_gen_2799_relaxed.cif,-1.1675905,PrCuAsS_gen_2799,3.75,1.299038105676658
MatterGen-base,formula_RbHg(HO)2_gen_1814_relaxed.cif,0.99770415,-6.199835450699987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHg(HO)2_gen_1814_relaxed.cif,-1.1754062,RbHg(HO)2_gen_1814,2.5,2.565800719723442
MatterGen-base,formula_Rb3Sm(CrSe3)2_gen_7636_relaxed.cif,0.99402225,-8.14252679774263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Sm(CrSe3)2_gen_7636_relaxed.cif,-1.1943984,Rb3Sm(CrSe3)2_gen_7636,4.0,2.0
MatterGen-base,formula_RePdAu2_gen_11703_relaxed.cif,0.00060757995,-1.636130001707942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RePdAu2_gen_11703_relaxed.cif,0.009772733,RePdAu2_gen_11703,12.0,0.0
MatterGen-base,formula_RbLiPbCl6_gen_9506_relaxed.cif,1.00211,-0.0695589702113041,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiPbCl6_gen_9506_relaxed.cif,-1.6754006,RbLiPbCl6_gen_9506,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Rb5Te9Mo4ICl_gen_852_relaxed.cif,0.99855006,-0.6831116629467798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5Te9Mo4ICl_gen_852_relaxed.cif,-0.95607126,Rb5Te9Mo4ICl_gen_852,3.05,2.2466641938660974
MatterGen-base,formula_Rb3Ag4_gen_8968_relaxed.cif,-0.0011985302,-0.3676099403937655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Ag4_gen_8968_relaxed.cif,-0.022678286,Rb3Ag4_gen_8968,4.857142857142857,2.7479120088101916
MatterGen-base,formula_Pt5Rh4_gen_9129_relaxed.cif,-0.00078413635,-8.78652631791621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt5Rh4_gen_9129_relaxed.cif,-0.02821955,Pt5Rh4_gen_9129,12.0,0.0
MatterGen-base,formula_Pr4Dy3Cd_gen_3989_relaxed.cif,-0.0008970648,-0.992211810198374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Dy3Cd_gen_3989_relaxed.cif,0.0010814369,Pr4Dy3Cd_gen_3989,7.5,2.5
MatterGen-base,formula_Pr4InIr_gen_3080_relaxed.cif,-0.0007673763,-0.346652623195982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4InIr_gen_3080_relaxed.cif,-0.438512,Pr4InIr_gen_3080,3.0,2.1984843263788196
MatterGen-base,formula_Rb2SrPtF6_gen_198_relaxed.cif,0.9979292,-2.1799494480134096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2SrPtF6_gen_198_relaxed.cif,-2.9696016,Rb2SrPtF6_gen_198,4.8,3.919183588453085
MatterGen-base,formula_Pr3Mg4CdSn4_gen_7681_relaxed.cif,-0.00086802244,-0.4993366811642695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Mg4CdSn4_gen_7681_relaxed.cif,-0.49342483,Pr3Mg4CdSn4_gen_7681,5.0,1.4142135623730951
MatterGen-base,formula_Rb3(Na2Hg)2_gen_7251_relaxed.cif,-0.0022836402,-9.061676635009989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3(Na2Hg)2_gen_7251_relaxed.cif,-0.20387684,Rb3(Na2Hg)2_gen_7251,4.666666666666667,1.6996731711975948
MatterGen-base,formula_Rb3Cd2_gen_10064_relaxed.cif,-0.0012650229,-0.603915426199487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Cd2_gen_10064_relaxed.cif,-0.055649772,Rb3Cd2_gen_10064,4.4,3.32264954516723
MatterGen-base,formula_RbTl5Cd4Bi_gen_6909_relaxed.cif,-0.0005905591,-0.007323640002544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl5Cd4Bi_gen_6909_relaxed.cif,-0.06206143,RbTl5Cd4Bi_gen_6909,5.7272727272727275,2.9260867162601962
MatterGen-base,formula_ReIr2Rh_gen_7805_relaxed.cif,-0.0015940443,-9.12050906446174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReIr2Rh_gen_7805_relaxed.cif,-0.16866156,ReIr2Rh_gen_7805,12.0,0.0
MatterGen-base,formula_PrSm2Cd_gen_6509_relaxed.cif,-0.0003571473,-5.825169354102912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm2Cd_gen_6509_relaxed.cif,-0.15161821,PrSm2Cd_gen_6509,7.0,3.3166247903554
MatterGen-base,formula_Rb(PbAu)2_gen_7344_relaxed.cif,-0.0005235858,-1.0585625394730012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb(PbAu)2_gen_7344_relaxed.cif,-0.14372805,Rb(PbAu)2_gen_7344,8.4,1.4966629547095764
MatterGen-base,formula_RbNaIn3Ga_gen_5405_relaxed.cif,-0.0025322959,-0.0123227538812632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNaIn3Ga_gen_5405_relaxed.cif,-0.17873365,RbNaIn3Ga_gen_5405,4.0,2.0816659994661326
MatterGen-base,formula_PrZnPt2_gen_4306_relaxed.cif,-0.0016002655,-2.269249170588804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrZnPt2_gen_4306_relaxed.cif,-0.95499194,PrZnPt2_gen_4306,6.5,0.8660254037844386
MatterGen-base,formula_RbNa2Fe2ICl10_gen_7146_relaxed.cif,0.99761474,-0.0346871393154228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa2Fe2ICl10_gen_7146_relaxed.cif,-1.5247356,RbNa2Fe2ICl10_gen_7146,2.375,1.7275343701356567
MatterGen-base,formula_PrNd9Pb4_gen_10055_relaxed.cif,0.00019590929,9.742289658519154e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd9Pb4_gen_10055_relaxed.cif,-0.42510536,PrNd9Pb4_gen_10055,7.428571428571429,2.411706145162019
MatterGen-base,formula_Rb3Dy3YTe8_gen_4375_relaxed.cif,0.99736774,-4.8437713279853794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Dy3YTe8_gen_4375_relaxed.cif,-1.5449733,Rb3Dy3YTe8_gen_4375,4.4,1.4966629547095767
MatterGen-base,formula_Rb2Na3Pb4_gen_10803_relaxed.cif,-0.0007853843,-0.0113544344009457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Na3Pb4_gen_10803_relaxed.cif,-0.19423108,Rb2Na3Pb4_gen_10803,7.555555555555555,3.303570832737446
MatterGen-base,formula_Rb2ZnS2_gen_7248_relaxed.cif,0.99737525,-1.266872845011494e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2ZnS2_gen_7248_relaxed.cif,-1.2715353,Rb2ZnS2_gen_7248,4.8,2.7129319932501077
MatterGen-base,formula_Sc2HgRuC_gen_930_relaxed.cif,7.4230134e-05,-0.3796154365173458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2HgRuC_gen_930_relaxed.cif,-0.5239126,Sc2HgRuC_gen_930,4.0,4.0
MatterGen-base,formula_Rb2Na3TlBr6_gen_7981_relaxed.cif,0.99845207,-0.0617901650049283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Na3TlBr6_gen_7981_relaxed.cif,-1.7984895,Rb2Na3TlBr6_gen_7981,4.333333333333333,1.8856180831641267
MatterGen-base,formula_PrNd7Ga4_gen_10650_relaxed.cif,-0.0002481863,-7.814865979350847e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd7Ga4_gen_10650_relaxed.cif,-0.39932114,PrNd7Ga4_gen_10650,5.333333333333333,1.247219128924647
MatterGen-base,formula_Sc(AlRu)2_gen_657_relaxed.cif,0.00014283508,-3.055488641208554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc(AlRu)2_gen_657_relaxed.cif,-0.6723304,Sc(AlRu)2_gen_657,8.8,2.9257477676655586
MatterGen-base,formula_RbTbAgBr6_gen_2863_relaxed.cif,0.99890494,-0.6995516819053701,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTbAgBr6_gen_2863_relaxed.cif,-1.7923214,RbTbAgBr6_gen_2863,2.888888888888889,1.852592444503674
MatterGen-base,formula_ReNi2Ir_gen_7304_relaxed.cif,-0.0017347112,-1.9674379325919065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReNi2Ir_gen_7304_relaxed.cif,-0.059614226,ReNi2Ir_gen_7304,12.0,0.0
MatterGen-base,formula_RbLiSe2_gen_6272_relaxed.cif,-0.0016665235,-1.510879665950919e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiSe2_gen_6272_relaxed.cif,-1.2558424,RbLiSe2_gen_6272,4.75,2.48746859276655
MatterGen-base,formula_RbSnAu2_gen_10635_relaxed.cif,0.0012193769,-1.1043301880618563e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSnAu2_gen_10635_relaxed.cif,-0.32746255,RbSnAu2_gen_10635,5.5,0.8660254037844386
MatterGen-base,formula_SbTeAs2_gen_5763_relaxed.cif,-0.0005362928,-0.8785775032311064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbTeAs2_gen_5763_relaxed.cif,-0.023865193,SbTeAs2_gen_5763,3.0,1.8708286933869707
MatterGen-base,formula_RbTl(PBr3)2_gen_10136_relaxed.cif,0.9987531,-0.2463964793376955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl(PBr3)2_gen_10136_relaxed.cif,-1.0136096,RbTl(PBr3)2_gen_10136,2.05,1.116915395184434
MatterGen-base,formula_Ru6CN3_gen_5599_relaxed.cif,-0.0011588708,-3.841910891490672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Ru6CN3_gen_5599_relaxed.cif,0.20881581,Ru6CN3_gen_5599,4.0,0.8944271909999159
MatterGen-base,formula_PrHo3_gen_6165_relaxed.cif,-0.00093172863,-0.661946402873511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHo3_gen_6165_relaxed.cif,0.01626572,PrHo3_gen_6165,12.0,0.0
MatterGen-base,formula_ReNiB_gen_10007_relaxed.cif,-0.0018677376,-1.9655151069149458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReNiB_gen_10007_relaxed.cif,-0.12471369,ReNiB_gen_10007,2.8333333333333335,1.2133516482134197
MatterGen-base,formula_PrSmDyY3_gen_1981_relaxed.cif,-0.0007985942,-0.2705741417783533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmDyY3_gen_1981_relaxed.cif,0.019111589,PrSmDyY3_gen_1981,12.0,0.0
MatterGen-base,formula_Rb3TlBr4_gen_6359_relaxed.cif,0.9968996,-0.4761105154615982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3TlBr4_gen_6359_relaxed.cif,-1.8081498,Rb3TlBr4_gen_6359,6.0,0.0
MatterGen-base,formula_PrErAg_gen_6912_relaxed.cif,0.00027562678,1.9844018654926763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrErAg_gen_6912_relaxed.cif,-0.21933392,PrErAg_gen_6912,6.666666666666667,1.8856180831641267
MatterGen-base,formula_PrDy(Cu2Pd)2_gen_4741_relaxed.cif,-0.0009911694,-2.4008572661833805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy(Cu2Pd)2_gen_4741_relaxed.cif,-0.48097596,PrDy(Cu2Pd)2_gen_4741,12.0,0.0
MatterGen-base,formula_RhSe2_gen_2269_relaxed.cif,9.918958e-05,-4.137405015694813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RhSe2_gen_2269_relaxed.cif,-0.65982234,RhSe2_gen_2269,4.0,1.4142135623730951
MatterGen-base,formula_Pr8P2PtS5_gen_11346_relaxed.cif,-0.00029314682,-8.570456525539046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8P2PtS5_gen_11346_relaxed.cif,-1.9808117,Pr8P2PtS5_gen_11346,6.0,0.0
MatterGen-base,formula_RbCdTeSe3_gen_7797_relaxed.cif,0.999434,-0.4881652224529076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCdTeSe3_gen_7797_relaxed.cif,-0.7096597,RbCdTeSe3_gen_7797,4.0,1.7320508075688772
MatterGen-base,formula_Pr4GeSBr2_gen_3307_relaxed.cif,3.5922974e-05,-7.005035205992037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4GeSBr2_gen_3307_relaxed.cif,-1.6829221,Pr4GeSBr2_gen_3307,4.5,1.5
MatterGen-base,formula_Rb2TlBiTe2_gen_2164_relaxed.cif,0.99513125,-0.3792122687016365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TlBiTe2_gen_2164_relaxed.cif,-0.7927481,Rb2TlBiTe2_gen_2164,4.583333333333333,2.691292543659191
MatterGen-base,formula_RbZrS2_gen_10589_relaxed.cif,-9.4756484e-05,-0.0350575093368649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbZrS2_gen_10589_relaxed.cif,-1.8188776,RbZrS2_gen_10589,4.666666666666667,1.9720265943665387
MatterGen-base,formula_Rb2SmAlSe4_gen_5252_relaxed.cif,0.9988569,-1.216393281944541e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2SmAlSe4_gen_5252_relaxed.cif,-1.5433382,Rb2SmAlSe4_gen_5252,4.5,1.5
MatterGen-base,formula_RbNa2VSe4_gen_8512_relaxed.cif,0.9987936,-0.8791374881444555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa2VSe4_gen_8512_relaxed.cif,-1.1516666,RbNa2VSe4_gen_8512,3.0,2.345207879911715
MatterGen-base,formula_Rb4Hg2Cl9_gen_6816_relaxed.cif,0.9999014,-0.3320821611196049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Hg2Cl9_gen_6816_relaxed.cif,-1.7124662,Rb4Hg2Cl9_gen_6816,3.1333333333333333,2.4729649321321876
MatterGen-base,formula_Rb2TbAgI7_gen_10747_relaxed.cif,0.9990474,-0.1004969435462006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TbAgI7_gen_10747_relaxed.cif,-1.365712,Rb2TbAgI7_gen_10747,3.1818181818181817,2.4052284646041735
MatterGen-base,formula_Rb3CaCd2Cl9_gen_3605_relaxed.cif,0.9988737,-1.357485006142587,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3CaCd2Cl9_gen_3605_relaxed.cif,-2.0355384,Rb3CaCd2Cl9_gen_3605,4.8,3.9191835884530852
MatterGen-base,formula_RbTl2Cd_gen_3153_relaxed.cif,-0.0015913025,-6.138514934919538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl2Cd_gen_3153_relaxed.cif,-0.11480829,RbTl2Cd_gen_3153,5.75,3.2691742076555053
MatterGen-base,formula_Rb3AgGe2I9_gen_4374_relaxed.cif,0.9985868,-0.3102508787548869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3AgGe2I9_gen_4374_relaxed.cif,-0.94298613,Rb3AgGe2I9_gen_4374,3.933333333333333,3.295788558482207
MatterGen-base,formula_Pr4Sm5Er3_gen_194_relaxed.cif,-0.00079360977,-0.1371023930410569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Sm5Er3_gen_194_relaxed.cif,0.042984024,Pr4Sm5Er3_gen_194,7.5,4.645786621588784
MatterGen-base,formula_Pr8InIr2_gen_7514_relaxed.cif,-0.00067451596,-4.3733420675861664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8InIr2_gen_7514_relaxed.cif,-0.3873343,Pr8InIr2_gen_7514,2.5454545454545454,2.270908363053963
MatterGen-base,formula_PrSmGeSe_gen_6082_relaxed.cif,0.00032769144,-5.275022202116361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmGeSe_gen_6082_relaxed.cif,-1.5420908,PrSmGeSe_gen_6082,6.0,0.0
MatterGen-base,formula_Pr3NdSi2_gen_10893_relaxed.cif,-2.304092e-05,-6.963575563560467e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3NdSi2_gen_10893_relaxed.cif,-0.51629984,Pr3NdSi2_gen_10893,5.0,0.816496580927726
MatterGen-base,formula_SbPbAu_gen_6018_relaxed.cif,-0.00038008764,-0.5707245654527555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbPbAu_gen_6018_relaxed.cif,-0.0491921,SbPbAu_gen_6018,5.333333333333333,1.8856180831641267
MatterGen-base,formula_PrHo2Er4Tm_gen_7208_relaxed.cif,-0.0008110441,-0.3832629349568757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHo2Er4Tm_gen_7208_relaxed.cif,0.018004492,PrHo2Er4Tm_gen_7208,12.0,0.0
MatterGen-base,formula_Rb3Mn2F7_gen_9025_relaxed.cif,0.99978757,-1.168653031133584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Mn2F7_gen_9025_relaxed.cif,-3.0208466,Rb3Mn2F7_gen_9025,4.5,3.6170890690351176
MatterGen-base,formula_PrNdRh4_gen_2125_relaxed.cif,-0.0021109432,-7.065339286807164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdRh4_gen_2125_relaxed.cif,-0.61511683,PrNdRh4_gen_2125,9.333333333333334,4.714045207910316
MatterGen-base,formula_Rb2Cu2BiO6_gen_4775_relaxed.cif,-0.00156321,-1.1194981578602473e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Cu2BiO6_gen_4775_relaxed.cif,-1.2621641,Rb2Cu2BiO6_gen_4775,3.272727272727273,2.04898684901539
MatterGen-base,formula_PrPd3Rh_gen_7127_relaxed.cif,-0.0008858666,-7.55933749252967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrPd3Rh_gen_7127_relaxed.cif,-0.5886049,PrPd3Rh_gen_7127,10.0,3.03315017762062
MatterGen-base,formula_PrBr_gen_7392_relaxed.cif,-0.00026056916,-0.0241660024475491,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrBr_gen_7392_relaxed.cif,-1.4554353,PrBr_gen_7392,4.2,1.2489995996796797
MatterGen-base,formula_Rb2NiHgF6_gen_809_relaxed.cif,0.99725235,-3.172560765279849,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NiHgF6_gen_809_relaxed.cif,-2.337534,Rb2NiHgF6_gen_809,3.2,2.521904042583698
MatterGen-base,formula_SbTe(IrSe)2_gen_10868_relaxed.cif,0.995162,-0.068664807447404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbTe(IrSe)2_gen_10868_relaxed.cif,-0.61227536,SbTe(IrSe)2_gen_10868,4.0,1.4142135623730951
MatterGen-base,formula_PrTmCd2_gen_7589_relaxed.cif,-0.0012516491,-5.70400195008214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTmCd2_gen_7589_relaxed.cif,-0.31534868,PrTmCd2_gen_7589,8.0,0.0
MatterGen-base,formula_Rb2SnBi2_gen_6763_relaxed.cif,-0.0014377199,-0.2093448883428897,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2SnBi2_gen_6763_relaxed.cif,-0.36049515,Rb2SnBi2_gen_6763,4.5,3.1064449134018135
MatterGen-base,formula_Rb3Ce2SnS6_gen_4742_relaxed.cif,0.9999281,-3.0206119701538066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Ce2SnS6_gen_4742_relaxed.cif,-1.7490647,Rb3Ce2SnS6_gen_4742,4.5,1.5
MatterGen-base,formula_Rb3SrPd2F9_gen_5584_relaxed.cif,0.0003071949,-0.9039288800721346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3SrPd2F9_gen_5584_relaxed.cif,-2.7867103,Rb3SrPd2F9_gen_5584,4.4,3.2619012860600174
MatterGen-base,formula_PrCoNiAs2_gen_11013_relaxed.cif,-0.0019814856,-9.64121752877548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrCoNiAs2_gen_11013_relaxed.cif,-0.78307307,PrCoNiAs2_gen_11013,6.4,4.800000000000001
MatterGen-base,formula_Pr7Nd2HoEr2_gen_110_relaxed.cif,-0.0007661581,-6.47225367885862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr7Nd2HoEr2_gen_110_relaxed.cif,0.03408122,Pr7Nd2HoEr2_gen_110,8.166666666666666,1.9930434571835662
MatterGen-base,formula_Pr3DyHoEr_gen_799_relaxed.cif,-0.0008790903,-0.293846192176698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3DyHoEr_gen_799_relaxed.cif,0.031572357,Pr3DyHoEr_gen_799,8.0,3.1622776601683795
MatterGen-base,formula_RbH3Pd_gen_10208_relaxed.cif,0.99555016,-1.5925536232555417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbH3Pd_gen_10208_relaxed.cif,-0.1731607,RbH3Pd_gen_10208,3.6,1.9595917942265424
MatterGen-base,formula_PrNd2Er_gen_11039_relaxed.cif,-0.0005116686,-0.2284187526689607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd2Er_gen_11039_relaxed.cif,0.014817268,PrNd2Er_gen_11039,12.0,0.0
MatterGen-base,formula_Rb2AgIrO4_gen_9137_relaxed.cif,0.99428535,-0.1921846484596757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2AgIrO4_gen_9137_relaxed.cif,-1.3276621,Rb2AgIrO4_gen_9137,3.0,2.345207879911715
MatterGen-base,formula_Sb3TePt7_gen_2912_relaxed.cif,-0.0014414117,-0.0242566325090355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sb3TePt7_gen_2912_relaxed.cif,-0.26722783,Sb3TePt7_gen_2912,6.363636363636363,1.0679400113155209
MatterGen-base,formula_PrPdPt2_gen_6932_relaxed.cif,-0.00095263124,-7.985171156149629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrPdPt2_gen_6932_relaxed.cif,-0.8104323,PrPdPt2_gen_6932,12.0,0.0
MatterGen-base,formula_RbMgAgO2_gen_11339_relaxed.cif,0.9996884,-0.0733703096725603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMgAgO2_gen_11339_relaxed.cif,-1.7099234,RbMgAgO2_gen_11339,3.0,0.6324555320336759
MatterGen-base,formula_Re2BrO8_gen_5489_relaxed.cif,0.9972913,-1.3361574637765028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Re2BrO8_gen_5489_relaxed.cif,-1.7880706,Re2BrO8_gen_5489,1.8181818181818181,1.1134044285378082
MatterGen-base,formula_PrDyErCd_gen_994_relaxed.cif,-0.00067592785,9.337650072950562e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDyErCd_gen_994_relaxed.cif,-0.15569708,PrDyErCd_gen_994,7.0,3.3166247903554
MatterGen-base,formula_Rb2Ga2Sn3S7_gen_1435_relaxed.cif,1.0016282,-0.2450569206953494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Ga2Sn3S7_gen_1435_relaxed.cif,-1.0414803,Rb2Ga2Sn3S7_gen_1435,2.5,1.4516001023501126
MatterGen-base,formula_Rb2Cd2BiBr5_gen_10049_relaxed.cif,0.9966546,-0.0592314663151485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Cd2BiBr5_gen_10049_relaxed.cif,-1.3144763,Rb2Cd2BiBr5_gen_10049,3.4,1.8
MatterGen-base,formula_PrY5Cd3_gen_7050_relaxed.cif,-0.001333192,-0.0137880067443259,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY5Cd3_gen_7050_relaxed.cif,-0.23920752,PrY5Cd3_gen_7050,7.111111111111111,1.7284832429004495
MatterGen-base,formula_RbTbMnF6_gen_6378_relaxed.cif,1.0002766,-0.5643179887820472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTbMnF6_gen_6378_relaxed.cif,-3.6835017,RbTbMnF6_gen_6378,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Rb2VS3_gen_10846_relaxed.cif,0.99552274,-0.0750986746263044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2VS3_gen_10846_relaxed.cif,-1.4216088,Rb2VS3_gen_10846,3.1666666666666665,1.9507833184532708
MatterGen-base,formula_RbNaMnH6_gen_9593_relaxed.cif,0.9952254,-0.1443381554630157,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNaMnH6_gen_9593_relaxed.cif,-0.26755068,RbNaMnH6_gen_9593,4.0,3.197221015541813
MatterGen-base,formula_Rb2(MgBi)5_gen_6588_relaxed.cif,0.96328175,-0.148188889651796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2(MgBi)5_gen_6588_relaxed.cif,-0.31041646,Rb2(MgBi)5_gen_6588,4.583333333333333,1.8911342863183696
MatterGen-base,formula_Rb(In5Ag)2_gen_4027_relaxed.cif,-0.0007514432,-0.6838906178291029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb(In5Ag)2_gen_4027_relaxed.cif,-0.08759127,Rb(In5Ag)2_gen_4027,7.076923076923077,3.4297687399396843
MatterGen-base,formula_Pr3Ag3Sn5_gen_9915_relaxed.cif,0.00035811216,-0.430129390469012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Ag3Sn5_gen_9915_relaxed.cif,-0.53983843,Pr3Ag3Sn5_gen_9915,5.181818181818182,2.690663379445226
MatterGen-base,formula_Rb2GaSn2_gen_2902_relaxed.cif,1.0000024,-5.91786581262545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2GaSn2_gen_2902_relaxed.cif,-0.26847836,Rb2GaSn2_gen_2902,4.4,2.244994432064365
MatterGen-base,formula_Rb_gen_888_relaxed.cif,-0.0042704865,-0.5331230495011701,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb_gen_888_relaxed.cif,0.012335658,Rb_gen_888,8.0,0.0
MatterGen-base,formula_Rh2Pb3O6F_gen_11124_relaxed.cif,1.0000987,-0.1142926379579639,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rh2Pb3O6F_gen_11124_relaxed.cif,-1.5007982,Rh2Pb3O6F_gen_11124,3.4166666666666665,1.6051133570215186
MatterGen-base,formula_Pr6Bi2Os_gen_219_relaxed.cif,-0.0012257919,-4.462290689675129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Bi2Os_gen_219_relaxed.cif,-0.48157978,Pr6Bi2Os_gen_219,6.333333333333333,3.197221015541813
MatterGen-base,formula_Pr6Ru2PtCl3_gen_72_relaxed.cif,0.00011939183,-0.2944867811542156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Ru2PtCl3_gen_72_relaxed.cif,-1.2631419,Pr6Ru2PtCl3_gen_72,4.5,1.5
MatterGen-base,formula_ReRuPt_gen_2700_relaxed.cif,-0.0024816878,-6.174491358612936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReRuPt_gen_2700_relaxed.cif,-0.19181615,ReRuPt_gen_2700,12.0,0.0
MatterGen-base,formula_Pr3Rh_gen_10972_relaxed.cif,-0.0005088486,-7.115528823972957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Rh_gen_10972_relaxed.cif,-0.3841756,Pr3Rh_gen_10972,3.5,2.0615528128088303
MatterGen-base,formula_Rb2BH3_gen_2652_relaxed.cif,0.99755216,-0.358454518548585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2BH3_gen_2652_relaxed.cif,-0.2884168,Rb2BH3_gen_2652,2.1666666666666665,1.4624940645653537
MatterGen-base,formula_RbTbMgTe3_gen_7682_relaxed.cif,0.9977429,-7.439377319664588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTbMgTe3_gen_7682_relaxed.cif,-1.3926504,RbTbMgTe3_gen_7682,3.6666666666666665,1.5986105077709065
MatterGen-base,formula_Pr4SiGeSe2_gen_7184_relaxed.cif,0.0014266036,-1.0811480161961621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4SiGeSe2_gen_7184_relaxed.cif,-1.5134453,Pr4SiGeSe2_gen_7184,6.0,0.0
MatterGen-base,formula_Pr4Nd3Cd2_gen_7432_relaxed.cif,-0.00048374385,-8.247347568048315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Nd3Cd2_gen_7432_relaxed.cif,-0.11562039,Pr4Nd3Cd2_gen_7432,5.888888888888889,1.7284832429004495
MatterGen-base,formula_RbMgBr3_gen_10252_relaxed.cif,0.99656963,-0.3786829377294478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMgBr3_gen_10252_relaxed.cif,-1.934614,RbMgBr3_gen_10252,2.75,1.920286436967152
MatterGen-base,formula_Pr3Se5_gen_10093_relaxed.cif,0.997332,-3.764661880459159,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Se5_gen_10093_relaxed.cif,-1.9924966,Pr3Se5_gen_10093,5.5,2.0
MatterGen-base,formula_Pr4Sm2DyMg_gen_10067_relaxed.cif,-0.00083930045,-0.9445100517330796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Sm2DyMg_gen_10067_relaxed.cif,0.007896259,Pr4Sm2DyMg_gen_10067,12.0,0.0
MatterGen-base,formula_Pt(PbO2)3_gen_4307_relaxed.cif,-0.0031135827,-0.0147525389453852,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt(PbO2)3_gen_4307_relaxed.cif,-1.3246,Pt(PbO2)3_gen_4307,2.85,1.878163997099295
MatterGen-base,formula_Rb3CeTl3F8_gen_4487_relaxed.cif,0.99942756,-0.4199453559523202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3CeTl3F8_gen_4487_relaxed.cif,-2.8831336,Rb3CeTl3F8_gen_4487,2.2666666666666666,2.1123972690339814
MatterGen-base,formula_Pr4Sm4DyY2Ho_gen_7777_relaxed.cif,-0.00079311803,-0.4645121320896734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Sm4DyY2Ho_gen_7777_relaxed.cif,0.017064631,Pr4Sm4DyY2Ho_gen_7777,12.0,0.0
MatterGen-base,formula_Pr8Si2IrAuI4_gen_2635_relaxed.cif,8.101389e-05,-5.983761282857535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Si2IrAuI4_gen_2635_relaxed.cif,-1.078758,Pr8Si2IrAuI4_gen_2635,4.5,1.5
MatterGen-base,formula_Rb6HgO_gen_6381_relaxed.cif,0.012737922,-0.399187847036831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb6HgO_gen_6381_relaxed.cif,-0.50013703,Rb6HgO_gen_6381,2.25,2.165063509461097
MatterGen-base,formula_Rb2La(AgTe2)2_gen_3726_relaxed.cif,0.9990051,-6.6029316865946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2La(AgTe2)2_gen_3726_relaxed.cif,-1.1119479,Rb2La(AgTe2)2_gen_3726,4.0,2.160246899469287
MatterGen-base,formula_RbPr2AgSe4_gen_1106_relaxed.cif,0.99986625,-8.95079134470492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbPr2AgSe4_gen_1106_relaxed.cif,-1.6567495,RbPr2AgSe4_gen_1106,3.75,2.0463381929681126
MatterGen-base,formula_RbNaLa2Cl8_gen_1922_relaxed.cif,1.0002918,-0.1768873257919882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNaLa2Cl8_gen_1922_relaxed.cif,-2.653212,RbNaLa2Cl8_gen_1922,3.4166666666666665,1.552328000849763
MatterGen-base,formula_RbCd2Sb_gen_4279_relaxed.cif,0.00036367774,-0.2458831833517328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCd2Sb_gen_4279_relaxed.cif,-0.30162555,RbCd2Sb_gen_4279,4.5,2.0615528128088303
MatterGen-base,formula_Rb3Na13Pb4_gen_6614_relaxed.cif,-0.0029922202,-6.950285613549649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Na13Pb4_gen_6614_relaxed.cif,-0.13420448,Rb3Na13Pb4_gen_6614,5.1,1.374772708486752
MatterGen-base,formula_Pr8Al2Ag_gen_10842_relaxed.cif,-0.00059290975,-0.4180260738188039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Al2Ag_gen_10842_relaxed.cif,-0.14270192,Pr8Al2Ag_gen_10842,6.7272727272727275,1.9112541856026035
MatterGen-base,formula_PrHg2_gen_5558_relaxed.cif,-0.0016913712,-0.538772184315862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHg2_gen_5558_relaxed.cif,-0.45337483,PrHg2_gen_5558,6.666666666666667,5.185449728701348
MatterGen-base,formula_PrSmEr_gen_2718_relaxed.cif,-0.00070183724,-1.0697627332766388,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmEr_gen_2718_relaxed.cif,0.01893279,PrSmEr_gen_2718,12.0,0.0
MatterGen-base,formula_RbFeO2_gen_4277_relaxed.cif,0.998273,-0.6438838801832991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbFeO2_gen_4277_relaxed.cif,-1.768003,RbFeO2_gen_4277,3.0,1.0
MatterGen-base,formula_Pr4Pd3Au_gen_7152_relaxed.cif,-0.0012583248,-0.006900765396176,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Pd3Au_gen_7152_relaxed.cif,-0.7856482,Pr4Pd3Au_gen_7152,8.0,1.0
MatterGen-base,formula_Sc2Cd3Ir_gen_6312_relaxed.cif,-0.00066005066,-1.2516217253537576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2Cd3Ir_gen_6312_relaxed.cif,-0.52458906,Sc2Cd3Ir_gen_6312,8.666666666666666,3.5901098714230026
MatterGen-base,formula_RbTlIn_gen_1569_relaxed.cif,-0.0010255687,-5.6974005335297816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTlIn_gen_1569_relaxed.cif,-0.15349801,RbTlIn_gen_1569,5.333333333333333,1.247219128924647
MatterGen-base,formula_Rb10Na7In3_gen_3871_relaxed.cif,-0.0022790283,-0.0066171587794828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb10Na7In3_gen_3871_relaxed.cif,-0.02074343,Rb10Na7In3_gen_3871,3.95,2.1788758569500923
MatterGen-base,formula_Rb4BrCl3_gen_1458_relaxed.cif,1.0000119,-1.2228423442161638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4BrCl3_gen_1458_relaxed.cif,-2.1619039,Rb4BrCl3_gen_1458,6.0,0.0
MatterGen-base,formula_Rb2CdSn_gen_7157_relaxed.cif,0.0022492446,-0.0071541267607065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CdSn_gen_7157_relaxed.cif,-0.1866734,Rb2CdSn_gen_7157,4.5,1.5
MatterGen-base,formula_Pr5Zn2Te_gen_8622_relaxed.cif,-0.00029151887,-0.3143595305928355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Zn2Te_gen_8622_relaxed.cif,-0.5402509,Pr5Zn2Te_gen_8622,6.75,2.0463381929681126
MatterGen-base,formula_PrHfRh2_gen_356_relaxed.cif,-0.0023427233,-8.449451162171223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHfRh2_gen_356_relaxed.cif,-0.8269038,PrHfRh2_gen_356,7.5,2.8722813232690143
MatterGen-base,formula_Pt2PbAu_gen_8458_relaxed.cif,0.00079550967,-1.4077033845509495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt2PbAu_gen_8458_relaxed.cif,-0.0006765723,Pt2PbAu_gen_8458,12.0,0.0
MatterGen-base,formula_ReNi3_gen_11056_relaxed.cif,-0.00088263676,-1.2354429645535538e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReNi3_gen_11056_relaxed.cif,-0.11577925,ReNi3_gen_11056,12.0,0.0
MatterGen-base,formula_Pr3Sb_gen_7116_relaxed.cif,-0.00062490255,-8.752251925862094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Sb_gen_7116_relaxed.cif,-0.6327587,Pr3Sb_gen_7116,12.0,0.0
MatterGen-base,formula_Rb3LiS2_gen_9893_relaxed.cif,0.9976016,-1.3586315281755673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3LiS2_gen_9893_relaxed.cif,-1.310131,Rb3LiS2_gen_9893,3.6666666666666665,1.3743685418725538
MatterGen-base,formula_PrYZnIn_gen_4555_relaxed.cif,-0.0012670383,-5.6416252412420734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYZnIn_gen_4555_relaxed.cif,-0.418786,PrYZnIn_gen_4555,8.0,0.0
MatterGen-base,formula_SbSe_gen_4398_relaxed.cif,0.0018846467,-7.78116608190647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbSe_gen_4398_relaxed.cif,-0.15738596,SbSe_gen_4398,4.5,1.5
MatterGen-base,formula_Rb2YZrTe4_gen_11299_relaxed.cif,0.997903,-8.709776056865266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2YZrTe4_gen_11299_relaxed.cif,-1.4158345,Rb2YZrTe4_gen_11299,4.5,1.5
MatterGen-base,formula_RbTlV2BrCl7_gen_6364_relaxed.cif,0.9989505,-0.0771817778623951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTlV2BrCl7_gen_6364_relaxed.cif,-1.6809303,RbTlV2BrCl7_gen_6364,2.8333333333333335,1.950783318453271
MatterGen-base,formula_PrNd_gen_1174_relaxed.cif,-0.0005938411,-1.09537832793161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd_gen_1174_relaxed.cif,0.013684347,PrNd_gen_1174,12.0,0.0
MatterGen-base,formula_RbHoVCl6_gen_4984_relaxed.cif,0.9991821,9.384580643753605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHoVCl6_gen_4984_relaxed.cif,-2.2200775,RbHoVCl6_gen_4984,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Rb3Ba2TeO6_gen_7685_relaxed.cif,0.9994472,-11.75720428746818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Ba2TeO6_gen_7685_relaxed.cif,-2.1587439,Rb3Ba2TeO6_gen_7685,3.0,2.1213203435596424
MatterGen-base,formula_S_gen_11285_relaxed.cif,1.0028832,-0.2571721266497269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_S_gen_11285_relaxed.cif,-0.3743251,S_gen_11285,2.0,0.0
MatterGen-base,formula_Rb7CuO4_gen_9610_relaxed.cif,0.9981022,-0.8819936446633561,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb7CuO4_gen_9610_relaxed.cif,-1.2121185,Rb7CuO4_gen_9610,3.0,1.6832508230603465
MatterGen-base,formula_RbLi2GaI6_gen_10840_relaxed.cif,0.99809635,-0.075617246318595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLi2GaI6_gen_10840_relaxed.cif,-1.1723787,RbLi2GaI6_gen_10840,2.15,1.061838029079765
MatterGen-base,formula_RbVAgS4_gen_11214_relaxed.cif,1.0018039,-0.8367753114160267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbVAgS4_gen_11214_relaxed.cif,-1.0237956,RbVAgS4_gen_11214,2.5714285714285716,1.8405855323893037
MatterGen-base,formula_Rb4Bi3Br13_gen_3959_relaxed.cif,0.9983306,-0.1062711830763035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Bi3Br13_gen_3959_relaxed.cif,-1.36641,Rb4Bi3Br13_gen_3959,2.8,2.0639767440550294
MatterGen-base,formula_PrMg2(BPt5)2_gen_4047_relaxed.cif,-0.0016700588,-0.038167783958838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrMg2(BPt5)2_gen_4047_relaxed.cif,-0.6768147,PrMg2(BPt5)2_gen_4047,3.933333333333333,3.492213560989012
MatterGen-base,formula_PrYHo_gen_2976_relaxed.cif,-0.0008762367,-0.3890870074016831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYHo_gen_2976_relaxed.cif,0.030917093,PrYHo_gen_2976,8.0,4.242640687119285
MatterGen-base,formula_Rb2MgCrCl6_gen_7275_relaxed.cif,-0.001375936,-1.0108760805885745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2MgCrCl6_gen_7275_relaxed.cif,-2.0410476,Rb2MgCrCl6_gen_7275,4.8,3.919183588453085
MatterGen-base,formula_Rb3Li2MnF9_gen_11100_relaxed.cif,0.9996549,-2.778703247890829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Li2MnF9_gen_11100_relaxed.cif,-2.9822085,Rb3Li2MnF9_gen_11100,4.133333333333334,4.455209185760967
MatterGen-base,formula_Pr5TmTl3_gen_2479_relaxed.cif,-0.00090201944,-5.8421672776070704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5TmTl3_gen_2479_relaxed.cif,-0.29051173,Pr5TmTl3_gen_2479,8.0,4.242640687119285
MatterGen-base,formula_PrYHgAu_gen_982_relaxed.cif,-0.0013430715,-6.241094198512199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYHgAu_gen_982_relaxed.cif,-0.63775975,PrYHgAu_gen_982,8.0,0.0
MatterGen-base,formula_Sc2(InNi)3_gen_7439_relaxed.cif,8.666143e-05,-1.6567845330680766,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2(InNi)3_gen_7439_relaxed.cif,-0.4387798,Sc2(InNi)3_gen_7439,6.0,2.0
MatterGen-base,formula_Pr3SmSe6_gen_949_relaxed.cif,0.9984498,-6.230513761611997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3SmSe6_gen_949_relaxed.cif,-2.1151445,Pr3SmSe6_gen_949,5.4,1.1135528725660042
MatterGen-base,formula_Rb3Tb(ErTe3)2_gen_11556_relaxed.cif,0.9982979,-0.0383730941071267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Tb(ErTe3)2_gen_11556_relaxed.cif,-1.4923282,Rb3Tb(ErTe3)2_gen_11556,4.5,1.5
MatterGen-base,formula_RbAuF4_gen_2720_relaxed.cif,0.9991696,-0.2919921978101677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbAuF4_gen_2720_relaxed.cif,-2.062632,RbAuF4_gen_2720,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_Rb2Nb(CoS3)2_gen_4358_relaxed.cif,0.0019263849,-0.0575671311401111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Nb(CoS3)2_gen_4358_relaxed.cif,-1.1185185,Rb2Nb(CoS3)2_gen_4358,4.545454545454546,2.535695578360246
MatterGen-base,formula_RbErInO3_gen_1430_relaxed.cif,1.0008082,-1.08224600963099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbErInO3_gen_1430_relaxed.cif,-2.7571676,RbErInO3_gen_1430,3.3333333333333335,1.247219128924647
MatterGen-base,formula_Rb3DyBr6_gen_11247_relaxed.cif,0.9980675,-0.1170144637863132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3DyBr6_gen_11247_relaxed.cif,-2.2037234,Rb3DyBr6_gen_11247,2.9,2.3430749027719964
MatterGen-base,formula_Pr4Sb3O11_gen_3223_relaxed.cif,0.9966605,-4.186722733896391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Sb3O11_gen_3223_relaxed.cif,-2.9363785,Pr4Sb3O11_gen_3223,2.5555555555555554,1.8019194155807616
MatterGen-base,formula_RhF3_gen_6171_relaxed.cif,0.99839234,-0.068980940806209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RhF3_gen_6171_relaxed.cif,-1.8601468,RhF3_gen_6171,3.0,1.7320508075688772
MatterGen-base,formula_Pr3Ho2Hg3_gen_1588_relaxed.cif,-0.0016344264,-6.718430767857142e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Ho2Hg3_gen_1588_relaxed.cif,-0.3710773,Pr3Ho2Hg3_gen_1588,6.0,2.449489742783178
MatterGen-base,formula_Rb2Pb3Au7_gen_8764_relaxed.cif,-0.00055944547,-0.0137229311449866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Pb3Au7_gen_8764_relaxed.cif,-0.2123499,Rb2Pb3Au7_gen_8764,5.166666666666667,2.3746344747958346
MatterGen-base,formula_Rb3Ce4YS8_gen_10815_relaxed.cif,0.99833274,-5.949064921968769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Ce4YS8_gen_10815_relaxed.cif,-2.1156812,Rb3Ce4YS8_gen_10815,4.875,1.165922381636102
MatterGen-base,formula_Rb2SnHg2_gen_5107_relaxed.cif,-0.0004032366,-0.7152374441676754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2SnHg2_gen_5107_relaxed.cif,-0.2912308,Rb2SnHg2_gen_5107,4.4,1.3564659966250536
MatterGen-base,formula_PrTm2In_gen_3479_relaxed.cif,-2.1249056e-05,-7.659660861007512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTm2In_gen_3479_relaxed.cif,-0.24231611,PrTm2In_gen_3479,10.0,2.0
MatterGen-base,formula_Rb3Hg7Pd2_gen_3311_relaxed.cif,-0.0003927201,-5.244139713817665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Hg7Pd2_gen_3311_relaxed.cif,-0.21985008,Rb3Hg7Pd2_gen_3311,5.0,2.943920288775949
MatterGen-base,formula_SbTeCl6_gen_307_relaxed.cif,1.0004698,-0.9310615743229036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbTeCl6_gen_307_relaxed.cif,-1.1705238,SbTeCl6_gen_307,1.5,0.5
MatterGen-base,formula_Rb3Y3TiS8_gen_8188_relaxed.cif,0.9999428,-1.2511510435382678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Y3TiS8_gen_8188_relaxed.cif,-2.034829,Rb3Y3TiS8_gen_8188,4.4,1.4966629547095767
MatterGen-base,formula_Rb2Ca2PdO6_gen_417_relaxed.cif,0.6764952,3.2837565460446286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Ca2PdO6_gen_417_relaxed.cif,-1.9535615,Rb2Ca2PdO6_gen_417,3.272727272727273,2.489647988659846
MatterGen-base,formula_Pr8H3C4O_gen_7062_relaxed.cif,-9.11206e-06,-1.349036057455209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8H3C4O_gen_7062_relaxed.cif,-0.611995,Pr8H3C4O_gen_7062,6.0,0.0
MatterGen-base,formula_Rb2Mg3In5_gen_11861_relaxed.cif,-0.0013528243,-1.890267419099371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Mg3In5_gen_11861_relaxed.cif,-0.111361876,Rb2Mg3In5_gen_11861,7.0,1.61245154965971
MatterGen-base,formula_RbInAu_gen_2499_relaxed.cif,-0.0005856864,-8.509140000455857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbInAu_gen_2499_relaxed.cif,-0.28780526,RbInAu_gen_2499,3.6666666666666665,1.247219128924647
MatterGen-base,formula_PrAl2CuPt_gen_5381_relaxed.cif,-0.00015610829,-0.0650442965204224,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrAl2CuPt_gen_5381_relaxed.cif,-0.77963674,PrAl2CuPt_gen_5381,6.8,4.621688003316537
MatterGen-base,formula_RbTl2MoBr8_gen_3816_relaxed.cif,0.99982715,-0.0229688807591215,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl2MoBr8_gen_3816_relaxed.cif,-1.2661648,RbTl2MoBr8_gen_3816,1.6666666666666667,1.545603082582617
MatterGen-base,formula_Rb2TbSbSe4_gen_10718_relaxed.cif,0.99825966,-1.712310894485186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TbSbSe4_gen_10718_relaxed.cif,-1.477612,Rb2TbSbSe4_gen_10718,4.5,1.5
MatterGen-base,formula_RbPrS2_gen_10173_relaxed.cif,0.99936426,-8.572128025965857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbPrS2_gen_10173_relaxed.cif,-2.0717375,RbPrS2_gen_10173,4.5,1.5
MatterGen-base,formula_Pr4Tm3Zn2_gen_1195_relaxed.cif,-0.00065016747,-0.0111141520590109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Tm3Zn2_gen_1195_relaxed.cif,-0.10376428,Pr4Tm3Zn2_gen_1195,6.222222222222222,1.4740554623801778
MatterGen-base,formula_RbErS2_gen_8260_relaxed.cif,1.0004604,-6.690044193196229e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbErS2_gen_8260_relaxed.cif,-2.1319869,RbErS2_gen_8260,4.5,1.5
MatterGen-base,formula_Pr3Dy3Y10_gen_8820_relaxed.cif,-0.0010652468,-0.3096035766428888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Dy3Y10_gen_8820_relaxed.cif,0.019799411,Pr3Dy3Y10_gen_8820,12.0,0.0
MatterGen-base,formula_RbEu5_gen_1978_relaxed.cif,-0.0024558231,-0.0139632200524024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbEu5_gen_1978_relaxed.cif,0.004104659,RbEu5_gen_1978,10.666666666666666,0.9428090415820634
MatterGen-base,formula_Rb2HgPdPb2_gen_6576_relaxed.cif,6.0286373e-05,-0.7334191978383273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2HgPdPb2_gen_6576_relaxed.cif,-0.1994001,Rb2HgPdPb2_gen_6576,4.333333333333333,2.748737083745107
MatterGen-base,formula_Pt2W_gen_813_relaxed.cif,-0.0007512495,-7.924018848472995e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt2W_gen_813_relaxed.cif,-0.29229212,Pt2W_gen_813,12.0,0.0
MatterGen-base,formula_Rb2NdHoSe4_gen_11579_relaxed.cif,0.99869156,-1.2217392814408769e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NdHoSe4_gen_11579_relaxed.cif,-1.8913376,Rb2NdHoSe4_gen_11579,4.5,1.5
MatterGen-base,formula_RbIn(BiS2)2_gen_2010_relaxed.cif,0.9986353,-0.0090300458524583,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbIn(BiS2)2_gen_2010_relaxed.cif,-0.93416595,RbIn(BiS2)2_gen_2010,3.75,0.75
MatterGen-base,formula_Pr6Bi2Pt_gen_9138_relaxed.cif,-0.0013311021,-5.590036659099792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Bi2Pt_gen_9138_relaxed.cif,-0.70813406,Pr6Bi2Pt_gen_9138,6.333333333333333,3.197221015541813
MatterGen-base,formula_RbNa2LiI6_gen_3077_relaxed.cif,0.9984418,-0.3900037928904212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa2LiI6_gen_3077_relaxed.cif,-1.1766157,RbNa2LiI6_gen_3077,2.4,1.562049935181331
MatterGen-base,formula_RbBaHgBi_gen_8274_relaxed.cif,0.9967848,-0.0865711957778957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbBaHgBi_gen_8274_relaxed.cif,-0.5509018,RbBaHgBi_gen_8274,4.0,0.0
MatterGen-base,formula_PrY3(HoSe3)2_gen_3_relaxed.cif,-0.00079860166,-7.840023711687601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY3(HoSe3)2_gen_3_relaxed.cif,-2.003597,PrY3(HoSe3)2_gen_3,6.0,0.0
MatterGen-base,formula_RuW2_gen_580_relaxed.cif,-0.001672063,-6.408116036256103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RuW2_gen_580_relaxed.cif,-0.0006053597,RuW2_gen_580,8.666666666666666,0.9428090415820634
MatterGen-base,formula_Pr4SmDy5Er2_gen_3368_relaxed.cif,-0.00090262666,-0.3903453039626566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4SmDy5Er2_gen_3368_relaxed.cif,0.020889252,Pr4SmDy5Er2_gen_3368,12.0,0.0
MatterGen-base,formula_Pr8TeIr(RhBr2)2_gen_8189_relaxed.cif,-0.0003694594,-6.580171689269686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8TeIr(RhBr2)2_gen_8189_relaxed.cif,-1.3377723,Pr8TeIr(RhBr2)2_gen_8189,4.5,1.5
MatterGen-base,formula_Rb2GeHO4_gen_8852_relaxed.cif,0.9993895,-4.312942239630692,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2GeHO4_gen_8852_relaxed.cif,-1.772465,Rb2GeHO4_gen_8852,2.875,2.521780125229002
MatterGen-base,formula_Rb12HgO3_gen_2184_relaxed.cif,0.009753734,-0.1242469815866837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb12HgO3_gen_2184_relaxed.cif,-0.71186125,Rb12HgO3_gen_2184,2.75,2.1360009363293826
MatterGen-base,formula_Pt5Pb_gen_345_relaxed.cif,0.00019896775,-6.626365507581712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt5Pb_gen_345_relaxed.cif,0.0011354536,Pt5Pb_gen_345,12.0,0.0
MatterGen-base,formula_Pr3NiOsBr3_gen_3060_relaxed.cif,0.00030447543,-0.0948452304054645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3NiOsBr3_gen_3060_relaxed.cif,-1.1330212,Pr3NiOsBr3_gen_3060,3.375,1.2183492931011204
MatterGen-base,formula_Rb2ScAgCl6_gen_10575_relaxed.cif,1.0004755,-1.192736068905233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2ScAgCl6_gen_10575_relaxed.cif,-2.1246562,Rb2ScAgCl6_gen_10575,4.0,4.242640687119285
MatterGen-base,formula_RbSr2Mn2O4_gen_3914_relaxed.cif,0.99706006,-0.3802170354519338,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSr2Mn2O4_gen_3914_relaxed.cif,-2.2196147,RbSr2Mn2O4_gen_3914,2.888888888888889,1.5234788000891208
MatterGen-base,formula_RbBa2InAs2_gen_2648_relaxed.cif,0.9987688,-0.6399227851333452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbBa2InAs2_gen_2648_relaxed.cif,-0.78687763,RbBa2InAs2_gen_2648,3.4166666666666665,1.3202482931462383
MatterGen-base,formula_PrDy4Er3_gen_791_relaxed.cif,-0.0008293353,-5.871942853893517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy4Er3_gen_791_relaxed.cif,0.05013661,PrDy4Er3_gen_791,8.5,1.6583123951777
MatterGen-base,formula_Rb2ErTmO4_gen_10245_relaxed.cif,0.9988898,9.920514614997869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2ErTmO4_gen_10245_relaxed.cif,-3.1307106,Rb2ErTmO4_gen_10245,4.5,1.5
MatterGen-base,formula_Rb3Li2Ag4F9_gen_11079_relaxed.cif,1.0005301,-0.5082361980264717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Li2Ag4F9_gen_11079_relaxed.cif,-2.228689,Rb3Li2Ag4F9_gen_11079,2.6666666666666665,1.7950549357115013
MatterGen-base,formula_Rb3Li8WO8_gen_8226_relaxed.cif,0.9985609,-0.8175613396546675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Li8WO8_gen_8226_relaxed.cif,-2.0059514,Rb3Li8WO8_gen_8226,3.3,1.0535653752852738
MatterGen-base,formula_Pt_gen_7256_relaxed.cif,-0.0012858324,-0.0240265504834838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt_gen_7256_relaxed.cif,-0.018543735,Pt_gen_7256,12.0,0.0
MatterGen-base,formula_Pr4OsC4_gen_7465_relaxed.cif,-0.0006046109,-4.857967345987465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4OsC4_gen_7465_relaxed.cif,-0.1165193,Pr4OsC4_gen_7465,2.6666666666666665,1.0540925533894598
MatterGen-base,formula_Pt(AuBr4)2_gen_3838_relaxed.cif,1.001279,-0.067991837598638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt(AuBr4)2_gen_3838_relaxed.cif,-0.5653938,Pt(AuBr4)2_gen_3838,2.5454545454545454,1.4373989364401725
MatterGen-base,formula_Rb2IBr_gen_3401_relaxed.cif,0.99865484,-0.2275897788168451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2IBr_gen_3401_relaxed.cif,-1.712811,Rb2IBr_gen_3401,5.0,0.0
MatterGen-base,formula_Rb2AgSn2Se7_gen_270_relaxed.cif,1.0005872,-0.4723627816242651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2AgSn2Se7_gen_270_relaxed.cif,-0.6676508,Rb2AgSn2Se7_gen_270,3.3333333333333335,1.7480147469502525
MatterGen-base,formula_Rb3Al(RhO3)2_gen_2152_relaxed.cif,0.9991753,-8.429721021885204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Al(RhO3)2_gen_2152_relaxed.cif,-1.3840342,Rb3Al(RhO3)2_gen_2152,4.5,1.5
MatterGen-base,formula_PrCd3_gen_556_relaxed.cif,-0.0018824898,-0.0247936443362206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrCd3_gen_556_relaxed.cif,-0.31926578,PrCd3_gen_556,10.5,0.8660254037844386
MatterGen-base,formula_PrNd2(DyHo)2_gen_5382_relaxed.cif,-0.00047900528,-0.5571316078288147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd2(DyHo)2_gen_5382_relaxed.cif,0.01868032,PrNd2(DyHo)2_gen_5382,12.0,0.0
MatterGen-base,formula_RePt2_gen_3098_relaxed.cif,-0.0016643442,-0.1701420388533941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RePt2_gen_3098_relaxed.cif,-0.123799235,RePt2_gen_3098,12.0,0.0
MatterGen-base,formula_RbTl5In2_gen_6870_relaxed.cif,-0.0006852001,-2.464010178314941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl5In2_gen_6870_relaxed.cif,-0.06931849,RbTl5In2_gen_6870,6.25,3.897114317029974
MatterGen-base,formula_RbBa2Tl_gen_9143_relaxed.cif,-0.0029446147,-0.7960255581997077,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbBa2Tl_gen_9143_relaxed.cif,-0.23721807,RbBa2Tl_gen_9143,6.0,3.6742346141747673
MatterGen-base,formula_PrDy4Sc_gen_8043_relaxed.cif,-0.0011844784,-0.2842953300621824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy4Sc_gen_8043_relaxed.cif,0.016551927,PrDy4Sc_gen_8043,11.833333333333334,0.372677996249965
MatterGen-base,formula_Rb2CuIF6_gen_1888_relaxed.cif,0.99885786,-1.283076732570738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CuIF6_gen_1888_relaxed.cif,-2.230762,Rb2CuIF6_gen_1888,2.4,2.009975124224178
MatterGen-base,formula_Rb8BrCl9_gen_3966_relaxed.cif,0.9988353,1.0096192950829996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb8BrCl9_gen_3966_relaxed.cif,-2.0600488,Rb8BrCl9_gen_3966,4.777777777777778,1.617802197617893
MatterGen-base,formula_Pr8NdIn2_gen_5540_relaxed.cif,-0.00076466426,-0.0389849015778639,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8NdIn2_gen_5540_relaxed.cif,-0.16935748,Pr8NdIn2_gen_5540,7.454545454545454,2.606412943060264
MatterGen-base,formula_PrScCd2_gen_5623_relaxed.cif,-0.0013901368,-0.4423124815352816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrScCd2_gen_5623_relaxed.cif,-0.31799144,PrScCd2_gen_5623,8.25,0.6614378277661477
MatterGen-base,formula_Rb4Sb2S_gen_6627_relaxed.cif,0.98628974,-0.0204326583679444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Sb2S_gen_6627_relaxed.cif,-0.8152611,Rb4Sb2S_gen_6627,3.5714285714285716,2.821202522590214
MatterGen-base,formula_PrSm2Er_gen_8949_relaxed.cif,-0.0006981492,-0.5044306841319919,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm2Er_gen_8949_relaxed.cif,0.016985461,PrSm2Er_gen_8949,12.0,0.0
MatterGen-base,formula_PrY3Te2_gen_4863_relaxed.cif,-0.0005890466,-0.0262138863455793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY3Te2_gen_4863_relaxed.cif,-1.0908811,PrY3Te2_gen_4863,5.75,1.7380544678845176
MatterGen-base,formula_Pr5BiPt2_gen_45_relaxed.cif,-0.0012600906,-4.2638974294225305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5BiPt2_gen_45_relaxed.cif,-0.8340472,Pr5BiPt2_gen_45,5.5,3.0
MatterGen-base,formula_Pr5Ho2In_gen_5481_relaxed.cif,-0.0010748468,-0.0162706153674079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Ho2In_gen_5481_relaxed.cif,-0.098640345,Pr5Ho2In_gen_5481,11.125,1.2686114456365274
MatterGen-base,formula_Rb2MgHS2_gen_2893_relaxed.cif,0.9983021,-1.951803734841004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2MgHS2_gen_2893_relaxed.cif,-1.2962377,Rb2MgHS2_gen_2893,2.3333333333333335,1.1055415967851334
MatterGen-base,formula_RbAg2WBr8_gen_2315_relaxed.cif,0.9972627,-0.2927197778684217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbAg2WBr8_gen_2315_relaxed.cif,-0.9943367,RbAg2WBr8_gen_2315,2.6666666666666665,1.7950549357115015
MatterGen-base,formula_Pr4SbTe2P_gen_6253_relaxed.cif,6.8280846e-05,-6.371927182125737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4SbTe2P_gen_6253_relaxed.cif,-1.596947,Pr4SbTe2P_gen_6253,5.25,0.82915619758885
MatterGen-base,formula_Rb5Tl(VS4)2_gen_8416_relaxed.cif,0.9983505,-0.2597000039804619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5Tl(VS4)2_gen_8416_relaxed.cif,-1.4081838,Rb5Tl(VS4)2_gen_8416,3.0625,2.2211694554896075
MatterGen-base,formula_PrEuSe2_gen_2233_relaxed.cif,0.0033794716,-8.884499808778847e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrEuSe2_gen_2233_relaxed.cif,-2.1547956,PrEuSe2_gen_2233,6.0,0.0
MatterGen-base,formula_RbLaBe2F8_gen_5278_relaxed.cif,1.0009274,-1.90870954448508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLaBe2F8_gen_5278_relaxed.cif,-3.8156831,RbLaBe2F8_gen_5278,2.3333333333333335,1.9720265943665387
MatterGen-base,formula_PrEr2Tl3_gen_1120_relaxed.cif,-0.0004487373,-3.9289289030657184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrEr2Tl3_gen_1120_relaxed.cif,-0.33756912,PrEr2Tl3_gen_1120,8.0,0.0
MatterGen-base,formula_Rb2TlAgCl6_gen_6541_relaxed.cif,0.0008780435,-1.1398169316640754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TlAgCl6_gen_6541_relaxed.cif,-1.5594323,Rb2TlAgCl6_gen_6541,4.8,3.919183588453085
MatterGen-base,formula_RbHO_gen_4062_relaxed.cif,1.0009439,-4.705506807832135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHO_gen_4062_relaxed.cif,-1.5083696,RbHO_gen_4062,2.3333333333333335,1.8856180831641267
MatterGen-base,formula_Pt2Rh_gen_3991_relaxed.cif,-0.00041994825,-0.0327909472081493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt2Rh_gen_3991_relaxed.cif,-0.021561071,Pt2Rh_gen_3991,12.0,0.0
MatterGen-base,formula_RbP2PtO8_gen_9294_relaxed.cif,0.99855304,-1.900231662118812e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbP2PtO8_gen_9294_relaxed.cif,-2.1637168,RbP2PtO8_gen_9294,2.6666666666666665,2.748737083745107
MatterGen-base,formula_RbDyMgBr6_gen_4606_relaxed.cif,0.99700403,-1.2222504073907996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbDyMgBr6_gen_4606_relaxed.cif,-2.0301254,RbDyMgBr6_gen_4606,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Rb2NaHg_gen_373_relaxed.cif,-0.0030006096,-0.3020204524045163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NaHg_gen_373_relaxed.cif,-0.12702379,Rb2NaHg_gen_373,8.0,0.0
MatterGen-base,formula_Sc2AlTl_gen_6617_relaxed.cif,-0.0006881654,-9.213187255821286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2AlTl_gen_6617_relaxed.cif,-0.3887055,Sc2AlTl_gen_6617,12.0,0.0
MatterGen-base,formula_Rb2TlHgF6_gen_10540_relaxed.cif,0.00057213753,-9.482248998809554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TlHgF6_gen_10540_relaxed.cif,-2.3664286,Rb2TlHgF6_gen_10540,4.8,3.919183588453085
MatterGen-base,formula_Rb2Sr(BeSe2)2_gen_133_relaxed.cif,0.9984498,-1.202893877910334e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Sr(BeSe2)2_gen_133_relaxed.cif,-1.3471336,Rb2Sr(BeSe2)2_gen_133,3.3333333333333335,2.0
MatterGen-base,formula_PrHI_gen_7738_relaxed.cif,0.9987794,-2.0771324746854826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHI_gen_7738_relaxed.cif,-1.1896571,PrHI_gen_7738,4.0,0.0
MatterGen-base,formula_Pr3Nd4Ho5_gen_8815_relaxed.cif,-0.0006758645,-0.4173322910889748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Nd4Ho5_gen_8815_relaxed.cif,0.019473106,Pr3Nd4Ho5_gen_8815,12.0,0.0
MatterGen-base,formula_PrNdMgAl_gen_3929_relaxed.cif,-6.80387e-05,-1.0335563862971068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdMgAl_gen_3929_relaxed.cif,-0.21818443,PrNdMgAl_gen_3929,8.0,0.0
MatterGen-base,formula_Sb2P3Pb2O13_gen_4020_relaxed.cif,0.98620164,-0.1241559349169191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sb2P3Pb2O13_gen_4020_relaxed.cif,-2.285684,Sb2P3Pb2O13_gen_4020,1.85,1.2359207094308275
MatterGen-base,formula_Pr6VAuS12_gen_796_relaxed.cif,1.0002465,-0.0279039524416357,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6VAuS12_gen_796_relaxed.cif,-1.9990704,Pr6VAuS12_gen_796,3.65,2.056088519495209
MatterGen-base,formula_Rb2In5Pb4_gen_1786_relaxed.cif,-0.00015718862,-0.3156943755368581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2In5Pb4_gen_1786_relaxed.cif,-0.13733101,Rb2In5Pb4_gen_1786,5.2727272727272725,1.9582417480489107
MatterGen-base,formula_RbBe2CoF8_gen_2104_relaxed.cif,0.9596245,-3.326624995149765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbBe2CoF8_gen_2104_relaxed.cif,-3.0254617,RbBe2CoF8_gen_2104,2.3333333333333335,1.9720265943665387
MatterGen-base,formula_Rb4Tl9HPt2(NO)2_gen_10264_relaxed.cif,0.996881,-0.1799419435931604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Tl9HPt2(NO)2_gen_10264_relaxed.cif,-0.32879114,Rb4Tl9HPt2(NO)2_gen_10264,2.4,1.6852299546352716
MatterGen-base,formula_Pr3Ho3Er2_gen_11928_relaxed.cif,-0.0010154843,-0.327690523843674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Ho3Er2_gen_11928_relaxed.cif,0.01761587,Pr3Ho3Er2_gen_11928,12.0,0.0
MatterGen-base,formula_PrNdTm2_gen_8099_relaxed.cif,-0.00046041608,-0.6962452229001836,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdTm2_gen_8099_relaxed.cif,0.014721349,PrNdTm2_gen_8099,12.0,0.0
MatterGen-base,formula_Rb3CeHo3Se8_gen_4734_relaxed.cif,0.9990158,4.8579592562330944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3CeHo3Se8_gen_4734_relaxed.cif,-1.9396633,Rb3CeHo3Se8_gen_4734,4.4,1.4966629547095767
MatterGen-base,formula_Rb6H3Au2Br_gen_4215_relaxed.cif,0.0055133253,-1.6044063766816985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb6H3Au2Br_gen_4215_relaxed.cif,-0.45577297,Rb6H3Au2Br_gen_4215,4.5,1.5
MatterGen-base,formula_RbCuTeBr7_gen_8000_relaxed.cif,0.9982524,-0.2015104989871529,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCuTeBr7_gen_8000_relaxed.cif,-0.96134377,RbCuTeBr7_gen_8000,2.2,1.8867962264113207
MatterGen-base,formula_Pr4Ni_gen_7903_relaxed.cif,-0.0007839538,-1.157787658280704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Ni_gen_7903_relaxed.cif,-0.1292144,Pr4Ni_gen_7903,8.4,3.1368774282716245
MatterGen-base,formula_PrPdO3_gen_5685_relaxed.cif,0.9983798,-2.3620370019570962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrPdO3_gen_5685_relaxed.cif,-2.325601,PrPdO3_gen_5685,3.0,2.280350850198276
MatterGen-base,formula_RbAsSe2_gen_11185_relaxed.cif,0.99944365,-0.4250347240442064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbAsSe2_gen_11185_relaxed.cif,-0.78458786,RbAsSe2_gen_11185,3.0,1.8708286933869707
MatterGen-base,formula_Pr3Ho2Pb_gen_8397_relaxed.cif,-0.0004034415,-0.0210628444468749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Ho2Pb_gen_8397_relaxed.cif,-0.23526809,Pr3Ho2Pb_gen_8397,8.083333333333334,3.32812092461931
MatterGen-base,formula_PrNd2Tm_gen_11866_relaxed.cif,-0.00013295561,-0.3344207474124959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd2Tm_gen_11866_relaxed.cif,0.013137981,PrNd2Tm_gen_11866,12.0,0.0
MatterGen-base,formula_PrGe_gen_7502_relaxed.cif,0.0002059862,-4.3068245589591445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrGe_gen_7502_relaxed.cif,-0.6612246,PrGe_gen_7502,8.0,0.0
MatterGen-base,formula_Rb2CeAg(MoO5)2_gen_7161_relaxed.cif,1.0044824,-2.425473259317364e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CeAg(MoO5)2_gen_7161_relaxed.cif,-2.2546282,Rb2CeAg(MoO5)2_gen_7161,2.375,1.996089927833914
MatterGen-base,formula_Sc2Al6Pd_gen_6262_relaxed.cif,0.0003139153,-0.0269272901378488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2Al6Pd_gen_6262_relaxed.cif,-0.56475854,Sc2Al6Pd_gen_6262,6.555555555555555,1.8324913891634047
MatterGen-base,formula_PrDy3H_gen_7277_relaxed.cif,-8.5271895e-05,-9.959765411731537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy3H_gen_7277_relaxed.cif,-0.21043423,PrDy3H_gen_7277,4.8,3.919183588453085
MatterGen-base,formula_Pr6Rh2SeI3_gen_7865_relaxed.cif,0.00020642579,-6.636300075039805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Rh2SeI3_gen_7865_relaxed.cif,-1.2340435,Pr6Rh2SeI3_gen_7865,4.5,1.5
MatterGen-base,formula_ReMoW2_gen_3324_relaxed.cif,-2.7950853e-05,2.5921847598567392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReMoW2_gen_3324_relaxed.cif,-0.05064015,ReMoW2_gen_3324,8.0,0.0
MatterGen-base,formula_SbPd3_gen_4276_relaxed.cif,-0.0004293993,-1.2023984809596948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbPd3_gen_4276_relaxed.cif,-0.3796667,SbPd3_gen_4276,8.0,0.0
MatterGen-base,formula_Pr7TmRh3_gen_8955_relaxed.cif,-0.0010884777,-0.0162933457284642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr7TmRh3_gen_8955_relaxed.cif,-0.4474273,Pr7TmRh3_gen_8955,2.727272727272727,2.04898684901539
MatterGen-base,formula_Pr3GaGe3_gen_7949_relaxed.cif,-0.0005984083,-0.0300666108469623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3GaGe3_gen_7949_relaxed.cif,-0.8196713,Pr3GaGe3_gen_7949,4.857142857142857,2.8996833043120627
MatterGen-base,formula_ReIrRu2_gen_8920_relaxed.cif,-0.0022320747,-6.424386403519841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReIrRu2_gen_8920_relaxed.cif,-0.16160332,ReIrRu2_gen_8920,12.0,0.0
MatterGen-base,formula_Rb2AlAgI6_gen_9304_relaxed.cif,0.9988116,-6.548356910107667e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2AlAgI6_gen_9304_relaxed.cif,-1.0932295,Rb2AlAgI6_gen_9304,4.2,2.85657137141714
MatterGen-base,formula_RbErPt2_gen_6683_relaxed.cif,-0.0010481998,-0.6062870710429978,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbErPt2_gen_6683_relaxed.cif,-0.7767005,RbErPt2_gen_6683,7.5,2.8722813232690143
MatterGen-base,formula_PrScSe4_gen_9925_relaxed.cif,1.000888,-0.1785302552196541,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrScSe4_gen_9925_relaxed.cif,-1.715784,PrScSe4_gen_9925,3.4166666666666665,2.289771944005681
MatterGen-base,formula_PrTmTlAg_gen_3880_relaxed.cif,-0.00024313107,-8.236180297160165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTmTlAg_gen_3880_relaxed.cif,-0.31675285,PrTmTlAg_gen_3880,8.0,0.0
MatterGen-base,formula_PrErCuAg_gen_1584_relaxed.cif,-0.00050152466,-0.269167408015445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrErCuAg_gen_1584_relaxed.cif,-0.22472909,PrErCuAg_gen_1584,8.0,0.0
MatterGen-base,formula_Rb5(AgCl4)3_gen_2530_relaxed.cif,0.9994495,-0.6143286626294931,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5(AgCl4)3_gen_2530_relaxed.cif,-1.52692,Rb5(AgCl4)3_gen_2530,2.8,2.1354156504062622
MatterGen-base,formula_RbLiCe2(AgBr6)2_gen_11209_relaxed.cif,0.99913144,-0.9012213710623248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiCe2(AgBr6)2_gen_11209_relaxed.cif,-1.6250445,RbLiCe2(AgBr6)2_gen_11209,3.6666666666666665,1.699673171197595
MatterGen-base,formula_Pr5(HgIr)2_gen_11117_relaxed.cif,-0.00028119236,-4.351916340966989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5(HgIr)2_gen_11117_relaxed.cif,-0.5579412,Pr5(HgIr)2_gen_11117,5.333333333333333,2.494438257849294
MatterGen-base,formula_Rb2Tl3Hg4Sb_gen_207_relaxed.cif,-5.6393445e-05,-0.3553021862181374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Tl3Hg4Sb_gen_207_relaxed.cif,-0.20264792,Rb2Tl3Hg4Sb_gen_207,6.8,4.621688003316537
MatterGen-base,formula_Pr3SmAsAuS2_gen_7641_relaxed.cif,-0.00039722398,-6.281920945495466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3SmAsAuS2_gen_7641_relaxed.cif,-1.7655445,Pr3SmAsAuS2_gen_7641,6.0,0.0
MatterGen-base,formula_Pr3CdTe5_gen_543_relaxed.cif,0.99787223,-0.0558459024690797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3CdTe5_gen_543_relaxed.cif,-1.1447642,Pr3CdTe5_gen_543,4.888888888888889,2.601044424604361
MatterGen-base,formula_Rb2Ag5Br8_gen_3244_relaxed.cif,0.9978324,-0.020725927475892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Ag5Br8_gen_3244_relaxed.cif,-0.93679476,Rb2Ag5Br8_gen_3244,3.3333333333333335,1.1352924243950933
MatterGen-base,formula_RbFeBr4_gen_3480_relaxed.cif,0.9954299,-0.1696085708360814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbFeBr4_gen_3480_relaxed.cif,-1.2951144,RbFeBr4_gen_3480,2.3333333333333335,1.9720265943665387
MatterGen-base,formula_PrNd2DyY4_gen_5279_relaxed.cif,-0.0005641654,-0.6529901763667998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd2DyY4_gen_5279_relaxed.cif,0.016670257,PrNd2DyY4_gen_5279,12.0,0.0
MatterGen-base,formula_Rb5Mg2F11_gen_9754_relaxed.cif,1.0005512,-0.0219228055591777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5Mg2F11_gen_9754_relaxed.cif,-2.9443674,Rb5Mg2F11_gen_9754,3.3333333333333335,2.449489742783178
MatterGen-base,formula_Rb4Tl3CdAs4_gen_5445_relaxed.cif,0.9969939,-0.0095759264146874,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Tl3CdAs4_gen_5445_relaxed.cif,-0.36484778,Rb4Tl3CdAs4_gen_5445,5.666666666666667,2.357022603955158
MatterGen-base,formula_Pr4Pt(RhO4)3_gen_93_relaxed.cif,0.9970355,-4.580859236392162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Pt(RhO4)3_gen_93_relaxed.cif,-2.4074783,Pr4Pt(RhO4)3_gen_93,3.6,1.9595917942265426
MatterGen-base,formula_Pr3(TlCd)4_gen_4323_relaxed.cif,-0.001342304,-1.428241204287282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3(TlCd)4_gen_4323_relaxed.cif,-0.32435924,Pr3(TlCd)4_gen_4323,6.7272727272727275,3.670296225124791
MatterGen-base,formula_Pr8CdIn2_gen_4901_relaxed.cif,-0.00061752275,-6.044415341676581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8CdIn2_gen_4901_relaxed.cif,-0.22037983,Pr8CdIn2_gen_4901,6.0,1.5954480704349312
MatterGen-base,formula_Rb2TiInI6_gen_2492_relaxed.cif,0.0021740943,-8.63650962315848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TiInI6_gen_2492_relaxed.cif,-1.1659194,Rb2TiInI6_gen_2492,3.0,2.449489742783178
MatterGen-base,formula_RbSnPbCl5_gen_10757_relaxed.cif,1.00036,-0.4832981835337882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSnPbCl5_gen_10757_relaxed.cif,-1.6679531,RbSnPbCl5_gen_10757,2.625,1.5360257159305635
MatterGen-base,formula_RbSrAsO4_gen_1011_relaxed.cif,1.0004166,-1.840268134356633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSrAsO4_gen_1011_relaxed.cif,-2.4553728,RbSrAsO4_gen_1011,2.857142857142857,2.231499907401901
MatterGen-base,formula_Rb2H3Rh_gen_5126_relaxed.cif,0.9962342,-0.034477525735777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2H3Rh_gen_5126_relaxed.cif,-0.37080657,Rb2H3Rh_gen_5126,3.0,2.23606797749979
MatterGen-base,formula_RhSCl2_gen_2683_relaxed.cif,0.9980997,-0.9880671995382376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RhSCl2_gen_2683_relaxed.cif,-0.83102643,RhSCl2_gen_2683,2.0,1.0
MatterGen-base,formula_PrHg6Pb_gen_10971_relaxed.cif,-0.002839785,-0.0015618932525384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHg6Pb_gen_10971_relaxed.cif,-0.20563224,PrHg6Pb_gen_10971,12.0,0.0
MatterGen-base,formula_Rb2Pr2Tl3Sb5_gen_7311_relaxed.cif,0.99781024,-0.0324738962953981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Pr2Tl3Sb5_gen_7311_relaxed.cif,-0.63589233,Rb2Pr2Tl3Sb5_gen_7311,4.416666666666667,2.465033242958173
MatterGen-base,formula_Rb3Y2TlBr9_gen_1953_relaxed.cif,0.9985579,-0.0506136214527638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Y2TlBr9_gen_1953_relaxed.cif,-2.0390043,Rb3Y2TlBr9_gen_1953,3.1333333333333333,2.246973272847029
MatterGen-base,formula_Sc2CuNi2_gen_8621_relaxed.cif,-0.0002584979,-1.3245299154724253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2CuNi2_gen_8621_relaxed.cif,-0.43703216,Sc2CuNi2_gen_8621,5.6,1.8547236990991407
MatterGen-base,formula_PrScCdAu_gen_2365_relaxed.cif,-0.0010184646,-0.6476416143315786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrScCdAu_gen_2365_relaxed.cif,-0.5497221,PrScCdAu_gen_2365,8.0,0.0
MatterGen-base,formula_PrMgRh2_gen_5622_relaxed.cif,-0.0010693669,-4.7384379836474974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrMgRh2_gen_5622_relaxed.cif,-0.53505003,PrMgRh2_gen_5622,8.0,0.0
MatterGen-base,formula_RbLu(CuAs)2_gen_11263_relaxed.cif,-0.00012485683,-1.1220095652846325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLu(CuAs)2_gen_11263_relaxed.cif,-0.6614709,RbLu(CuAs)2_gen_11263,6.0,4.242640687119285
MatterGen-base,formula_Rb2HoTe3_gen_290_relaxed.cif,0.9986626,-6.28010833106018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2HoTe3_gen_290_relaxed.cif,-1.3816006,Rb2HoTe3_gen_290,3.5,1.9790570145063195
MatterGen-base,formula_Rb2CaSnBr6_gen_389_relaxed.cif,0.99648833,-1.260455631226849,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CaSnBr6_gen_389_relaxed.cif,-1.5866193,Rb2CaSnBr6_gen_389,4.8,3.919183588453085
MatterGen-base,formula_Rb4Sr2MgSb5_gen_1137_relaxed.cif,0.99829805,-0.0378169969064132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Sr2MgSb5_gen_1137_relaxed.cif,-0.6755376,Rb4Sr2MgSb5_gen_1137,3.8333333333333335,2.3033791601808757
MatterGen-base,formula_PtSCl_gen_2984_relaxed.cif,1.0001848,-1.0805205825804916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PtSCl_gen_2984_relaxed.cif,-0.7985245,PtSCl_gen_2984,2.6666666666666665,0.9428090415820634
MatterGen-base,formula_PrEr2InO_gen_3321_relaxed.cif,-0.0006849468,5.026280381303232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrEr2InO_gen_3321_relaxed.cif,-1.5325005,PrEr2InO_gen_3321,4.8,3.919183588453085
MatterGen-base,formula_Rb2CeYTe4_gen_7939_relaxed.cif,0.99803317,-1.0136857445074889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CeYTe4_gen_7939_relaxed.cif,-1.5569723,Rb2CeYTe4_gen_7939,4.5,1.5
MatterGen-base,formula_PrSiGe_gen_973_relaxed.cif,0.0004002303,-0.1832917638634359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSiGe_gen_973_relaxed.cif,-0.63900596,PrSiGe_gen_973,4.333333333333333,2.6874192494328497
MatterGen-base,formula_RbVZnF6_gen_6790_relaxed.cif,1.0007895,-0.7787063899333122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbVZnF6_gen_6790_relaxed.cif,-3.0314486,RbVZnF6_gen_6790,3.2222222222222223,1.7497795275581802
MatterGen-base,formula_PrSm3(DyEr2)4_gen_4077_relaxed.cif,-0.00066071376,-0.4218954911094993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm3(DyEr2)4_gen_4077_relaxed.cif,0.018391699,PrSm3(DyEr2)4_gen_4077,12.0,0.0
MatterGen-base,formula_PrNiP_gen_2281_relaxed.cif,-0.001316689,-0.1497393401680894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNiP_gen_2281_relaxed.cif,-1.1455388,PrNiP_gen_2281,6.0,4.242640687119285
MatterGen-base,formula_Rb3ScRu2O9_gen_9005_relaxed.cif,0.99949384,-3.0283792357361743,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3ScRu2O9_gen_9005_relaxed.cif,-2.0259643,Rb3ScRu2O9_gen_9005,2.7333333333333334,2.719477073916152
MatterGen-base,formula_RbGaGeAu2_gen_10305_relaxed.cif,-0.00011178851,-0.1015521022109679,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbGaGeAu2_gen_10305_relaxed.cif,-0.28540933,RbGaGeAu2_gen_10305,6.8,5.6
MatterGen-base,formula_PrSm2(HoP2)3_gen_1226_relaxed.cif,-0.0011429116,-6.91418685906487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm2(HoP2)3_gen_1226_relaxed.cif,-1.569337,PrSm2(HoP2)3_gen_1226,6.0,0.0
MatterGen-base,formula_PrTmTeAs_gen_2169_relaxed.cif,-0.0014825054,-0.0417872293291108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTmTeAs_gen_2169_relaxed.cif,-1.6024456,PrTmTeAs_gen_2169,5.25,1.299038105676658
MatterGen-base,formula_Rb2LaErSe4_gen_11701_relaxed.cif,0.9985821,-7.99128000036897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2LaErSe4_gen_11701_relaxed.cif,-1.9190291,Rb2LaErSe4_gen_11701,4.5,1.5
MatterGen-base,formula_RbSe2_gen_9374_relaxed.cif,0.9974538,-0.6892746371676923,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSe2_gen_9374_relaxed.cif,-0.7342727,RbSe2_gen_9374,5.333333333333333,4.714045207910317
MatterGen-base,formula_Rb2NiBrCl6_gen_3254_relaxed.cif,1.0006921,-0.3977967623700238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NiBrCl6_gen_3254_relaxed.cif,-1.3998775,Rb2NiBrCl6_gen_3254,2.8,2.2715633383201093
MatterGen-base,formula_RbTl2InHg_gen_11135_relaxed.cif,0.00040833652,-0.0215527905298538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl2InHg_gen_11135_relaxed.cif,-0.15138015,RbTl2InHg_gen_11135,6.0,3.03315017762062
MatterGen-base,formula_PrYHoTl_gen_11835_relaxed.cif,-0.0010547452,-0.0176204142159196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYHoTl_gen_11835_relaxed.cif,-0.22952381,PrYHoTl_gen_11835,7.0,3.3166247903554
MatterGen-base,formula_RbSmI3_gen_8240_relaxed.cif,0.99858797,-7.353604416125197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSmI3_gen_8240_relaxed.cif,-1.5560125,RbSmI3_gen_8240,3.4,1.9078784028338913
MatterGen-base,formula_Rb2MnHgCl6_gen_3406_relaxed.cif,0.99769723,-0.9357115661431556,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2MnHgCl6_gen_3406_relaxed.cif,-1.6674261,Rb2MnHgCl6_gen_3406,4.8,3.919183588453085
MatterGen-base,formula_Rb4Al2GaGeTe8_gen_5389_relaxed.cif,1.0005797,-0.0625509307748801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Al2GaGeTe8_gen_5389_relaxed.cif,-0.87996316,Rb4Al2GaGeTe8_gen_5389,4.0,2.449489742783178
MatterGen-base,formula_Rb3ZnF6_gen_11115_relaxed.cif,1.0004199,-0.523264888303155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3ZnF6_gen_11115_relaxed.cif,-2.7136292,Rb3ZnF6_gen_11115,3.0,2.449489742783178
MatterGen-base,formula_Pr4GeBiI2_gen_11868_relaxed.cif,-0.0003365539,-6.359390873719341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4GeBiI2_gen_11868_relaxed.cif,-1.1580638,Pr4GeBiI2_gen_11868,4.5,1.5
MatterGen-base,formula_Rb3AlGe3Cl13_gen_6004_relaxed.cif,1.0008135,-0.3086743148970438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3AlGe3Cl13_gen_6004_relaxed.cif,-1.7824975,Rb3AlGe3Cl13_gen_6004,2.25,1.9716744153130354
MatterGen-base,formula_Pr3Dy4Ho_gen_11425_relaxed.cif,-0.0008950159,-0.2054781914133381,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Dy4Ho_gen_11425_relaxed.cif,0.020433962,Pr3Dy4Ho_gen_11425,12.0,0.0
MatterGen-base,formula_Rb2AgAuCl6_gen_2764_relaxed.cif,0.998489,-1.0942888608543002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2AgAuCl6_gen_2764_relaxed.cif,-1.4388133,Rb2AgAuCl6_gen_2764,3.6,4.294182110716777
MatterGen-base,formula_Rb2Au3Br5_gen_2343_relaxed.cif,0.9985384,-0.2990876715402113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Au3Br5_gen_2343_relaxed.cif,-0.9892007,Rb2Au3Br5_gen_2343,2.0,1.0954451150103321
MatterGen-base,formula_PrSmYAl_gen_2361_relaxed.cif,-0.0008345358,-0.0980821250136507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmYAl_gen_2361_relaxed.cif,-0.16877548,PrSmYAl_gen_2361,12.0,0.0
MatterGen-base,formula_RbCdInPb2_gen_5510_relaxed.cif,-0.00044927,-0.3300123193276231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCdInPb2_gen_5510_relaxed.cif,-0.15893441,RbCdInPb2_gen_5510,6.8,4.621688003316537
MatterGen-base,formula_RbCuH6Rh_gen_5627_relaxed.cif,0.99791026,-0.4239149443373477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCuH6Rh_gen_5627_relaxed.cif,-0.20614213,RbCuH6Rh_gen_5627,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Pr5CdCu_gen_260_relaxed.cif,-0.00016308576,-0.0220735988014262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5CdCu_gen_260_relaxed.cif,-0.11758411,Pr5CdCu_gen_260,3.642857142857143,2.191123092882567
MatterGen-base,formula_Pr6CuOs2Cl3_gen_3120_relaxed.cif,-0.00068214163,-2.8966553214788028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6CuOs2Cl3_gen_3120_relaxed.cif,-1.0291375,Pr6CuOs2Cl3_gen_3120,4.5,1.5
MatterGen-base,formula_Rb3Y2MnTe6_gen_5808_relaxed.cif,0.99928904,-9.074357230284985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Y2MnTe6_gen_5808_relaxed.cif,-1.2863966,Rb3Y2MnTe6_gen_5808,4.5,1.5
MatterGen-base,formula_RuI4_gen_4784_relaxed.cif,-2.7127564e-05,-3.551946321544293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RuI4_gen_4784_relaxed.cif,-0.2663858,RuI4_gen_4784,2.4,1.854723699099141
MatterGen-base,formula_Sc(SiRu)2_gen_1346_relaxed.cif,0.00014089793,6.04753302322631e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc(SiRu)2_gen_1346_relaxed.cif,-0.8508841,Sc(SiRu)2_gen_1346,7.2,1.469693845669907
MatterGen-base,formula_Rb4Ag2PdBr11_gen_4287_relaxed.cif,0.99955547,-0.6407105386849188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Ag2PdBr11_gen_4287_relaxed.cif,-1.1387376,Rb4Ag2PdBr11_gen_4287,3.888888888888889,3.984538017120246
MatterGen-base,formula_RbHF2_gen_1121_relaxed.cif,1.0014825,-1.829418315540672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHF2_gen_1121_relaxed.cif,-2.5786538,RbHF2_gen_1121,3.5,3.774917217635375
MatterGen-base,formula_PrEr2TmAs4_gen_8497_relaxed.cif,-0.001961507,-7.502103998505755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrEr2TmAs4_gen_8497_relaxed.cif,-1.4851685,PrEr2TmAs4_gen_8497,6.0,0.0
MatterGen-base,formula_Pr3(CuNi2)2_gen_9383_relaxed.cif,-0.00087821484,-1.1363075507140272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3(CuNi2)2_gen_9383_relaxed.cif,-0.29179287,Pr3(CuNi2)2_gen_9383,5.777777777777778,2.528845928164676
MatterGen-base,formula_Rb2FeHgBr6_gen_6941_relaxed.cif,-0.00075091794,-0.0009933473977116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2FeHgBr6_gen_6941_relaxed.cif,-1.1812878,Rb2FeHgBr6_gen_6941,3.6,2.8705400188814645
MatterGen-base,formula_Rb7Ga3Br10_gen_11453_relaxed.cif,0.99664533,-0.4700825725958942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb7Ga3Br10_gen_11453_relaxed.cif,-1.7292389,Rb7Ga3Br10_gen_11453,3.15,2.056088519495209
MatterGen-base,formula_Rb2NaSnBi2_gen_5211_relaxed.cif,0.99681044,-6.090687354728623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NaSnBi2_gen_5211_relaxed.cif,-0.36970067,Rb2NaSnBi2_gen_5211,5.666666666666667,2.357022603955158
MatterGen-base,formula_Pr7Er2Tm7_gen_9704_relaxed.cif,-0.0007006973,-0.2972657445085308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr7Er2Tm7_gen_9704_relaxed.cif,0.01892656,Pr7Er2Tm7_gen_9704,12.0,0.0
MatterGen-base,formula_PrSm2ScS6_gen_11158_relaxed.cif,1.0001441,-0.0145848648259068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm2ScS6_gen_11158_relaxed.cif,-2.3124466,PrSm2ScS6_gen_11158,4.5,1.284523257866513
MatterGen-base,formula_PrNdZnCu_gen_10860_relaxed.cif,-0.00084681064,-0.7311697641042576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdZnCu_gen_10860_relaxed.cif,-0.21822184,PrNdZnCu_gen_10860,8.0,0.0
MatterGen-base,formula_Pt5Rh_gen_10407_relaxed.cif,-0.00069273263,-2.6601495748098242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt5Rh_gen_10407_relaxed.cif,-0.012636289,Pt5Rh_gen_10407,12.0,0.0
MatterGen-base,formula_Pr8Dy2Cd_gen_8806_relaxed.cif,-0.00091630965,-0.6527200073182844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Dy2Cd_gen_8806_relaxed.cif,-0.0430142,Pr8Dy2Cd_gen_8806,12.0,0.0
MatterGen-base,formula_PrYC_gen_2973_relaxed.cif,-0.0012916662,-0.1319861797726617,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYC_gen_2973_relaxed.cif,-0.21659032,PrYC_gen_2973,4.0,1.4142135623730951
MatterGen-base,formula_Rb2CdSnSb2_gen_5276_relaxed.cif,0.9970869,-5.864023160387196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CdSnSb2_gen_5276_relaxed.cif,-0.38443542,Rb2CdSnSb2_gen_5276,4.0,1.5275252316519468
MatterGen-base,formula_Pr7Y3Au2_gen_9166_relaxed.cif,-0.0011937022,-0.0819951771995083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr7Y3Au2_gen_9166_relaxed.cif,-0.25437444,Pr7Y3Au2_gen_9166,2.9166666666666665,1.4976833963009524
MatterGen-base,formula_RbLiTe2_gen_1508_relaxed.cif,0.9959421,-7.879970051561958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiTe2_gen_1508_relaxed.cif,-1.0833131,RbLiTe2_gen_1508,4.625,2.394655507583502
MatterGen-base,formula_PrTm2Tl_gen_7061_relaxed.cif,-0.00056487694,-4.604400377789784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTm2Tl_gen_7061_relaxed.cif,-0.20026815,PrTm2Tl_gen_7061,7.0,3.3166247903554
MatterGen-base,formula_Pr3Cu2Ag2S7_gen_4440_relaxed.cif,1.0007929,-0.293373054559927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Cu2Ag2S7_gen_4440_relaxed.cif,-1.4211217,Pr3Cu2Ag2S7_gen_4440,2.5714285714285716,1.635074734608514
MatterGen-base,formula_RbNbF6_gen_5182_relaxed.cif,1.0017803,-2.239471835146259,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNbF6_gen_5182_relaxed.cif,-3.467235,RbNbF6_gen_5182,3.0,3.774917217635375
MatterGen-base,formula_RbCdIn2Hg_gen_10565_relaxed.cif,-0.0018896088,-0.0135965711865722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCdIn2Hg_gen_10565_relaxed.cif,-0.18616968,RbCdIn2Hg_gen_10565,5.2,1.4696938456699071
MatterGen-base,formula_PtPbAu2_gen_7017_relaxed.cif,0.00031128526,-0.8637635705540461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PtPbAu2_gen_7017_relaxed.cif,0.008603558,PtPbAu2_gen_7017,7.75,1.6393596310755
MatterGen-base,formula_Pr4PdPt_gen_609_relaxed.cif,-0.0009613782,-0.4905335485245897,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4PdPt_gen_609_relaxed.cif,-0.6921694,Pr4PdPt_gen_609,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Rb2LiTlBr4_gen_4994_relaxed.cif,0.99571013,-0.1783981759702024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2LiTlBr4_gen_4994_relaxed.cif,-1.7702776,Rb2LiTlBr4_gen_4994,2.875,1.996089927833914
MatterGen-base,formula_Sc2Co_gen_6858_relaxed.cif,-0.0012336522,-0.8527738189831803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2Co_gen_6858_relaxed.cif,-0.2985798,Sc2Co_gen_6858,5.333333333333333,1.8856180831641267
MatterGen-base,formula_PrNb2(SO3)2_gen_6580_relaxed.cif,0.003913287,-1.085950627430916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNb2(SO3)2_gen_6580_relaxed.cif,-2.5637345,PrNb2(SO3)2_gen_6580,2.0,1.5374122295716148
MatterGen-base,formula_Rb2Cd2Ag_gen_8946_relaxed.cif,0.00040981546,-0.1187040860107874,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Cd2Ag_gen_8946_relaxed.cif,-0.094372675,Rb2Cd2Ag_gen_8946,5.6,1.9595917942265426
MatterGen-base,formula_Pr8HC3Cl4_gen_4827_relaxed.cif,-0.00044816732,-1.5936259956848748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8HC3Cl4_gen_4827_relaxed.cif,-1.1607744,Pr8HC3Cl4_gen_4827,4.5,1.5
MatterGen-base,formula_Rb3Tl5Hg3_gen_633_relaxed.cif,0.0005858019,-0.0050878621653608,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Tl5Hg3_gen_633_relaxed.cif,-0.18189782,Rb3Tl5Hg3_gen_633,6.363636363636363,4.354156369028381
MatterGen-base,formula_Pr3EuMgTi3O12_gen_992_relaxed.cif,0.0033238158,-0.1168689441893889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3EuMgTi3O12_gen_992_relaxed.cif,-3.53178,Pr3EuMgTi3O12_gen_992,3.05,1.9358460682605942
MatterGen-base,formula_Pr4GeAs2S_gen_1217_relaxed.cif,-0.0012988485,-1.0349001035055736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4GeAs2S_gen_1217_relaxed.cif,-1.5639054,Pr4GeAs2S_gen_1217,6.0,0.0
MatterGen-base,formula_Pr6Ge2PbI3_gen_5727_relaxed.cif,-0.00013200939,-6.59057372641856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Ge2PbI3_gen_5727_relaxed.cif,-1.1030437,Pr6Ge2PbI3_gen_5727,4.5,1.5
MatterGen-base,formula_Rb2Sb2Au_gen_3136_relaxed.cif,0.005304735,-7.582176759418738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Sb2Au_gen_3136_relaxed.cif,-0.5098587,Rb2Sb2Au_gen_3136,4.4,2.939387691339814
MatterGen-base,formula_Pr6C2Cl3O_gen_6923_relaxed.cif,0.00033199042,-2.196749786877331e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6C2Cl3O_gen_6923_relaxed.cif,-1.6102048,Pr6C2Cl3O_gen_6923,3.75,1.479019945774904
MatterGen-base,formula_RbMnZnO3_gen_5106_relaxed.cif,0.0023322143,-0.777899317729036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMnZnO3_gen_5106_relaxed.cif,-1.7873322,RbMnZnO3_gen_5106,4.166666666666667,2.3392781412696997
MatterGen-base,formula_RbCdSnAu2_gen_11908_relaxed.cif,0.0006254241,-0.0115837778899643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCdSnAu2_gen_11908_relaxed.cif,-0.28682208,RbCdSnAu2_gen_11908,6.8,4.621688003316537
MatterGen-base,formula_RbNa4_gen_7936_relaxed.cif,-0.0022485927,-0.1957856855659336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa4_gen_7936_relaxed.cif,0.021871403,RbNa4_gen_7936,6.8,1.469693845669907
MatterGen-base,formula_Sc(BeGa)2_gen_3837_relaxed.cif,-0.0016170666,-1.4753959846678345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc(BeGa)2_gen_3837_relaxed.cif,-0.36267915,Sc(BeGa)2_gen_3837,6.8,4.621688003316537
MatterGen-base,formula_RbTl3Au_gen_2886_relaxed.cif,5.3472817e-05,-6.038086985781883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl3Au_gen_2886_relaxed.cif,-0.18651365,RbTl3Au_gen_2886,6.0,5.176871642217914
MatterGen-base,formula_Rb4Pr3ScSe8_gen_11642_relaxed.cif,0.99894476,-1.0378309292553462e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Pr3ScSe8_gen_11642_relaxed.cif,-1.881101,Rb4Pr3ScSe8_gen_11642,4.5,1.5
MatterGen-base,formula_PrNdBiAs_gen_5327_relaxed.cif,-0.0002159141,-3.54070189271611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdBiAs_gen_5327_relaxed.cif,-1.2334176,PrNdBiAs_gen_5327,6.0,0.0
MatterGen-base,formula_Rb2TlPdI6_gen_4143_relaxed.cif,-0.006484695,-6.76225138717833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TlPdI6_gen_4143_relaxed.cif,-0.85705745,Rb2TlPdI6_gen_4143,4.2,4.354308211415448
MatterGen-base,formula_Rb3SmAg2I9_gen_7691_relaxed.cif,0.9978719,-0.4653898536920815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3SmAg2I9_gen_7691_relaxed.cif,-1.2380704,Rb3SmAg2I9_gen_7691,4.4,3.2619012860600174
MatterGen-base,formula_Pr3Dy(HoTe2)4_gen_8327_relaxed.cif,0.0014323965,-0.4878821372561144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Dy(HoTe2)4_gen_8327_relaxed.cif,-1.555777,Pr3Dy(HoTe2)4_gen_8327,6.0,0.0
MatterGen-base,formula_RbNa3Au4_gen_895_relaxed.cif,-0.0028630272,-8.563803990622076e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa3Au4_gen_895_relaxed.cif,-0.38405836,RbNa3Au4_gen_895,7.875,0.7806247497997998
MatterGen-base,formula_Pr3ScTl2_gen_8817_relaxed.cif,-0.0006618984,-0.2073432637184879,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3ScTl2_gen_8817_relaxed.cif,-0.28506443,Pr3ScTl2_gen_8817,9.333333333333334,1.4907119849998596
MatterGen-base,formula_Rb4Ag2Te3_gen_5732_relaxed.cif,0.0032515563,-0.0482880689416026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4Ag2Te3_gen_5732_relaxed.cif,-0.85441995,Rb4Ag2Te3_gen_5732,3.4444444444444446,2.165954298846436
MatterGen-base,formula_PrSiRhS_gen_4490_relaxed.cif,0.0016347356,6.595398325971907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSiRhS_gen_4490_relaxed.cif,-1.5507704,PrSiRhS_gen_4490,4.75,2.8613807855648994
MatterGen-base,formula_Rb3(ZnSe2)2_gen_9894_relaxed.cif,0.9982964,-0.1860653999322828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3(ZnSe2)2_gen_9894_relaxed.cif,-1.0610936,Rb3(ZnSe2)2_gen_9894,3.7777777777777777,2.042752923427804
MatterGen-base,formula_RbTbZn2F8_gen_5529_relaxed.cif,1.0004948,-1.1850527925857628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTbZn2F8_gen_5529_relaxed.cif,-3.2758558,RbTbZn2F8_gen_5529,2.25,1.920286436967152
MatterGen-base,formula_RbI_gen_10892_relaxed.cif,0.99589014,-0.2936824281011781,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbI_gen_10892_relaxed.cif,-1.4989779,RbI_gen_10892,4.571428571428571,0.4948716593053934
MatterGen-base,formula_Rb3I7_gen_10443_relaxed.cif,0.9959526,-0.3435846334094088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3I7_gen_10443_relaxed.cif,-1.272579,Rb3I7_gen_10443,3.8,2.315167380558045
MatterGen-base,formula_Rb2Li2AsSe_gen_3439_relaxed.cif,0.99822485,-0.0344198048402013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Li2AsSe_gen_3439_relaxed.cif,-0.9687152,Rb2Li2AsSe_gen_3439,5.666666666666667,2.357022603955158
MatterGen-base,formula_PrAl2Pd_gen_11437_relaxed.cif,-0.000658676,-1.1666337561190865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrAl2Pd_gen_11437_relaxed.cif,-0.743613,PrAl2Pd_gen_11437,5.25,1.299038105676658
MatterGen-base,formula_Rh5W_gen_7066_relaxed.cif,-0.002635643,-0.1387051064406856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rh5W_gen_7066_relaxed.cif,-0.20884028,Rh5W_gen_7066,12.0,0.0
MatterGen-base,formula_PrYZnCo_gen_6699_relaxed.cif,-0.0017929673,-0.5875134523901085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYZnCo_gen_6699_relaxed.cif,-0.24693088,PrYZnCo_gen_6699,4.0,2.1213203435596424
MatterGen-base,formula_Rb2Tb(CuTe2)2_gen_7562_relaxed.cif,0.9982513,-7.890202524266002e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Tb(CuTe2)2_gen_7562_relaxed.cif,-1.0039463,Rb2Tb(CuTe2)2_gen_7562,4.0,2.160246899469287
MatterGen-base,formula_Rb3Tm4AgSe8_gen_8087_relaxed.cif,0.99966025,-0.0300466748051496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Tm4AgSe8_gen_8087_relaxed.cif,-1.7995825,Rb3Tm4AgSe8_gen_8087,4.0625,1.6758859597239903
MatterGen-base,formula_RbLa3(ErSe3)2_gen_7169_relaxed.cif,0.9976481,-7.369962694349847e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLa3(ErSe3)2_gen_7169_relaxed.cif,-2.0304286,RbLa3(ErSe3)2_gen_7169,6.0,0.0
MatterGen-base,formula_PtAu2_gen_9830_relaxed.cif,0.00023606047,-6.958754364329317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PtAu2_gen_9830_relaxed.cif,-0.023026168,PtAu2_gen_9830,12.0,0.0
MatterGen-base,formula_Rb2Pr2NdDyTe6_gen_10881_relaxed.cif,0.99805117,-4.0901679010907566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Pr2NdDyTe6_gen_10881_relaxed.cif,-1.5370544,Rb2Pr2NdDyTe6_gen_10881,6.0,0.0
MatterGen-base,formula_Sc2GaAg3_gen_7782_relaxed.cif,-0.0009838417,-1.0862302576642433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2GaAg3_gen_7782_relaxed.cif,-0.33799738,Sc2GaAg3_gen_7782,8.5,0.5
MatterGen-base,formula_Pr4SbPb2Se_gen_3393_relaxed.cif,-9.7651035e-05,-4.788201723447965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4SbPb2Se_gen_3393_relaxed.cif,-1.1891186,Pr4SbPb2Se_gen_3393,6.0,0.0
MatterGen-base,formula_Pr3NiI2_gen_2014_relaxed.cif,-0.00024094805,-1.97809725643461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3NiI2_gen_2014_relaxed.cif,-0.9423739,Pr3NiI2_gen_2014,4.333333333333333,1.7950549357115013
MatterGen-base,formula_Rb2(HgTe)3_gen_2727_relaxed.cif,0.9974991,-0.1632743132612227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2(HgTe)3_gen_2727_relaxed.cif,-0.5925099,Rb2(HgTe)3_gen_2727,2.75,1.984313483298443
MatterGen-base,formula_Pr3Ga2O_gen_7117_relaxed.cif,-0.0010980591,-0.0639098888982041,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Ga2O_gen_7117_relaxed.cif,-1.4122972,Pr3Ga2O_gen_7117,2.0,1.0
MatterGen-base,formula_Rb2V2Cu3S5_gen_848_relaxed.cif,0.005086839,-1.513821778328771,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2V2Cu3S5_gen_848_relaxed.cif,-1.0340956,Rb2V2Cu3S5_gen_848,4.333333333333333,1.9720265943665387
MatterGen-base,formula_PrNd2Dy_gen_7610_relaxed.cif,-0.00048759952,-0.295091493857352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd2Dy_gen_7610_relaxed.cif,0.015341565,PrNd2Dy_gen_7610,12.0,0.0
MatterGen-base,formula_RbCeTe3Pd_gen_10383_relaxed.cif,0.99894476,-2.7958315340676627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCeTe3Pd_gen_10383_relaxed.cif,-1.2867564,RbCeTe3Pd_gen_10383,4.0,2.0
MatterGen-base,formula_ReO5_gen_2747_relaxed.cif,-0.0018800423,-1.9796268230896947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReO5_gen_2747_relaxed.cif,-1.4629982,ReO5_gen_2747,1.3333333333333333,0.4714045207910317
MatterGen-base,formula_RbTm3ScO7_gen_11195_relaxed.cif,1.0004333,-0.1271768866960713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTm3ScO7_gen_11195_relaxed.cif,-3.53755,RbTm3ScO7_gen_11195,4.166666666666667,1.7716909687891083
MatterGen-base,formula_Rb2LiCdCl5_gen_5954_relaxed.cif,0.9995209,-1.0252709075205324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2LiCdCl5_gen_5954_relaxed.cif,-1.968782,Rb2LiCdCl5_gen_5954,3.0555555555555554,2.094230758330085
MatterGen-base,formula_Pr8Ni2Hg_gen_8101_relaxed.cif,-0.0011217333,-0.3291276576872489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Ni2Hg_gen_8101_relaxed.cif,-0.1847534,Pr8Ni2Hg_gen_8101,2.1818181818181817,1.6414063713879807
MatterGen-base,formula_RbIn3Ge_gen_11372_relaxed.cif,-0.0017585456,-0.0164802874080672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbIn3Ge_gen_11372_relaxed.cif,-0.09389691,RbIn3Ge_gen_11372,5.0,2.32379000772445
MatterGen-base,formula_PrEr(NiP)2_gen_1750_relaxed.cif,-0.0008152835,-1.2545688166949876e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrEr(NiP)2_gen_1750_relaxed.cif,-1.188987,PrEr(NiP)2_gen_1750,6.0,4.242640687119285
MatterGen-base,formula_Sc2GaPt2_gen_3696_relaxed.cif,-0.0006589368,-0.8670119861913075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2GaPt2_gen_3696_relaxed.cif,-1.1112032,Sc2GaPt2_gen_3696,5.2,0.7483314773547882
MatterGen-base,formula_Rb3FeO4_gen_3290_relaxed.cif,0.9995806,-1.3875773457607177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3FeO4_gen_3290_relaxed.cif,-1.5264136,Rb3FeO4_gen_3290,2.5,1.5
MatterGen-base,formula_Rb3La(PrS3)2_gen_9278_relaxed.cif,0.99931157,-1.0964463244932165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3La(PrS3)2_gen_9278_relaxed.cif,-2.1048393,Rb3La(PrS3)2_gen_9278,4.5,1.5
MatterGen-base,formula_PrYRh2_gen_6326_relaxed.cif,-0.0011596158,-0.6550570057063794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYRh2_gen_6326_relaxed.cif,-0.7560208,PrYRh2_gen_6326,8.0,0.0
MatterGen-base,formula_Rb2Na5TlHg4_gen_449_relaxed.cif,-0.0029246882,-0.0250014704035578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Na5TlHg4_gen_449_relaxed.cif,-0.22534889,Rb2Na5TlHg4_gen_449,6.666666666666667,1.5986105077709065
MatterGen-base,formula_Rb2Tl3(CuCl4)3_gen_3781_relaxed.cif,0.9998145,-0.4219679622957263,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Tl3(CuCl4)3_gen_3781_relaxed.cif,-1.3435138,Rb2Tl3(CuCl4)3_gen_3781,2.6,2.0346989949375804
MatterGen-base,formula_PrErCdHg_gen_3919_relaxed.cif,-0.0015443675,-5.315644383839388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrErCdHg_gen_3919_relaxed.cif,-0.3955413,PrErCdHg_gen_3919,8.25,0.4330127018922193
MatterGen-base,formula_Rb3Ag2Br7_gen_2641_relaxed.cif,-0.0030737296,-5.549694001673415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Ag2Br7_gen_2641_relaxed.cif,-1.2002103,Rb3Ag2Br7_gen_2641,4.166666666666667,3.2617309651301545
MatterGen-base,formula_PrEr(GaCu)2_gen_5598_relaxed.cif,-0.00058078766,-0.5854060287744866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrEr(GaCu)2_gen_5598_relaxed.cif,-0.51237893,PrEr(GaCu)2_gen_5598,6.0,4.242640687119285
MatterGen-base,formula_Pr6Bi3Sb2Te_gen_9676_relaxed.cif,-0.0007259883,-2.9039577024477493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Bi3Sb2Te_gen_9676_relaxed.cif,-1.1989341,Pr6Bi3Sb2Te_gen_9676,6.0,0.0
MatterGen-base,formula_Pr3Ag_gen_5729_relaxed.cif,-0.00081215426,-5.30761020369882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Ag_gen_5729_relaxed.cif,-0.14296767,Pr3Ag_gen_5729,7.0,3.3166247903554
MatterGen-base,formula_SbPt5_gen_8477_relaxed.cif,-0.001548212,-8.698214196646827e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbPt5_gen_8477_relaxed.cif,-0.09592156,SbPt5_gen_8477,12.0,0.0
MatterGen-base,formula_PrDy(InAu2)2_gen_3347_relaxed.cif,6.374344e-05,-7.611737524696045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy(InAu2)2_gen_3347_relaxed.cif,-0.65455085,PrDy(InAu2)2_gen_3347,8.0,0.0
MatterGen-base,formula_Pr6In2Ge_gen_2518_relaxed.cif,-0.00024265051,-6.462442311797804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6In2Ge_gen_2518_relaxed.cif,-0.441346,Pr6In2Ge_gen_2518,6.0,2.160246899469287
MatterGen-base,formula_RbNaCrO4_gen_11684_relaxed.cif,0.9989315,-0.2981221460872695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNaCrO4_gen_11684_relaxed.cif,-1.9751028,RbNaCrO4_gen_11684,2.2857142857142856,1.4846149779161808
MatterGen-base,formula_RbTb(ReO4)2_gen_8956_relaxed.cif,0.80102277,-0.829156335668291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTb(ReO4)2_gen_8956_relaxed.cif,-2.5700595,RbTb(ReO4)2_gen_8956,2.8333333333333335,3.210226714043037
MatterGen-base,formula_Rb6BeGaSb4_gen_10493_relaxed.cif,0.9988086,-0.171298178006817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb6BeGaSb4_gen_10493_relaxed.cif,-0.53062576,Rb6BeGaSb4_gen_10493,3.0,2.160246899469287
MatterGen-base,formula_Rb5NaCd2F12_gen_2063_relaxed.cif,0.99965894,-2.376637562113185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5NaCd2F12_gen_2063_relaxed.cif,-2.604817,Rb5NaCd2F12_gen_2063,3.9,4.253234063627348
MatterGen-base,formula_Sc10TlP2_gen_10766_relaxed.cif,-0.0013291091,-1.3440545168481326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc10TlP2_gen_10766_relaxed.cif,-0.5858843,Sc10TlP2_gen_10766,3.6923076923076925,2.9712627562812255
MatterGen-base,formula_RbB2Pt3_gen_11287_relaxed.cif,-0.0020635873,-4.08232555654385,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbB2Pt3_gen_11287_relaxed.cif,0.0016915798,RbB2Pt3_gen_11287,4.333333333333333,1.3743685418725535
MatterGen-base,formula_Rb2La2RhO6_gen_4865_relaxed.cif,0.0010292716,-1.6539566719742585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2La2RhO6_gen_4865_relaxed.cif,-2.5660331,Rb2La2RhO6_gen_4865,2.909090909090909,2.193152378511785
MatterGen-base,formula_PrHCl4_gen_131_relaxed.cif,1.0020616,-0.3849382330233591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHCl4_gen_131_relaxed.cif,-2.086828,PrHCl4_gen_131,2.25,1.963203164898291
MatterGen-base,formula_RbNa2DyI6_gen_988_relaxed.cif,0.99866235,-0.0482618694174568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa2DyI6_gen_988_relaxed.cif,-1.5847249,RbNa2DyI6_gen_988,3.9,1.7578395831246945
MatterGen-base,formula_Sc2Fe3Si5_gen_2826_relaxed.cif,5.2731484e-05,-1.6084894851136886e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2Fe3Si5_gen_2826_relaxed.cif,-0.6067414,Sc2Fe3Si5_gen_2826,5.15,1.3518505834595773
MatterGen-base,formula_PrSn3_gen_5493_relaxed.cif,0.00093153864,-0.5004229866415689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSn3_gen_5493_relaxed.cif,-0.5034647,PrSn3_gen_5493,12.0,0.0
MatterGen-base,formula_Rb2AlInTe4_gen_524_relaxed.cif,0.99872625,-0.0222389621497898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2AlInTe4_gen_524_relaxed.cif,-0.89436984,Rb2AlInTe4_gen_524,4.5,3.278719262151
MatterGen-base,formula_Pr5Pd7Au8_gen_2312_relaxed.cif,0.00022540241,-7.631168852515453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Pd7Au8_gen_2312_relaxed.cif,-0.7228724,Pr5Pd7Au8_gen_2312,6.95,1.7457090250096092
MatterGen-base,formula_PrYTlAu_gen_1136_relaxed.cif,-0.00056859106,-6.003516779609592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYTlAu_gen_1136_relaxed.cif,-0.5649216,PrYTlAu_gen_1136,8.0,0.0
MatterGen-base,formula_PrF3_gen_11582_relaxed.cif,1.0004193,-3.601654452941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrF3_gen_11582_relaxed.cif,-4.249302,PrF3_gen_11582,8.0,0.0
MatterGen-base,formula_RbBaCa3Cl8_gen_601_relaxed.cif,0.9995935,-0.0468456254412267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbBaCa3Cl8_gen_601_relaxed.cif,-2.7678673,RbBaCa3Cl8_gen_601,3.6923076923076925,1.8557443202792028
MatterGen-base,formula_SbRh2O7_gen_2497_relaxed.cif,-0.0011594817,-0.145128164593495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbRh2O7_gen_2497_relaxed.cif,-1.2291957,SbRh2O7_gen_2497,3.4,1.6852299546352718
MatterGen-base,formula_RuI3_gen_3217_relaxed.cif,0.9974098,-6.026997279897959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RuI3_gen_3217_relaxed.cif,-0.28135186,RuI3_gen_3217,3.0,1.7320508075688772
MatterGen-base,formula_PrRu2_gen_5215_relaxed.cif,-0.0015672855,2.4873038199578468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrRu2_gen_5215_relaxed.cif,-0.13499804,PrRu2_gen_5215,9.333333333333334,4.714045207910316
MatterGen-base,formula_PrGeRu2C_gen_11903_relaxed.cif,-0.00023990124,-7.698324421558515e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrGeRu2C_gen_11903_relaxed.cif,-0.41563317,PrGeRu2C_gen_11903,2.8,1.9390719429665317
MatterGen-base,formula_Pr4Sb2PbSe_gen_9699_relaxed.cif,-0.0006159432,-1.1482638645121993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Sb2PbSe_gen_9699_relaxed.cif,-1.3547763,Pr4Sb2PbSe_gen_9699,6.0,0.0
MatterGen-base,formula_PrMgGe_gen_7536_relaxed.cif,-0.0011396334,-1.1198539468641505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrMgGe_gen_7536_relaxed.cif,-0.6364211,PrMgGe_gen_7536,7.0,2.160246899469287
MatterGen-base,formula_PrSm2Cu_gen_2624_relaxed.cif,-0.00036488473,-5.9102829365615464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm2Cu_gen_2624_relaxed.cif,-0.06387028,PrSm2Cu_gen_2624,7.0,3.3166247903554
MatterGen-base,formula_Pr3FeO6_gen_3300_relaxed.cif,0.9999882,-1.2646314362121591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3FeO6_gen_3300_relaxed.cif,-3.2011235,Pr3FeO6_gen_3300,2.6,2.0591260281974
MatterGen-base,formula_PrLuGa2_gen_3346_relaxed.cif,-0.00079319254,-6.404181896916287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrLuGa2_gen_3346_relaxed.cif,-0.62284935,PrLuGa2_gen_3346,8.5,0.5
MatterGen-base,formula_RbIO3_gen_4872_relaxed.cif,0.9990486,-0.1935249279800425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbIO3_gen_4872_relaxed.cif,-1.3617032,RbIO3_gen_4872,2.3,1.8193405398660252
MatterGen-base,formula_Rb2Sm2HfSe6_gen_11155_relaxed.cif,0.99662507,-9.272734384532277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Sm2HfSe6_gen_11155_relaxed.cif,-1.8980331,Rb2Sm2HfSe6_gen_11155,4.363636363636363,1.4937887931959075
MatterGen-base,formula_Rb5NaPb2_gen_6542_relaxed.cif,-0.0017554723,-3.4619889608908755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5NaPb2_gen_6542_relaxed.cif,-0.17445837,Rb5NaPb2_gen_6542,5.75,4.085033659592048
MatterGen-base,formula_PrErAgAu_gen_1020_relaxed.cif,-0.0008402765,-0.308353314819187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrErAgAu_gen_1020_relaxed.cif,-0.5668174,PrErAgAu_gen_1020,8.5,0.5
MatterGen-base,formula_PrTm2Mg_gen_3861_relaxed.cif,-0.00014874339,-7.997128454337994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTm2Mg_gen_3861_relaxed.cif,-0.0010179132,PrTm2Mg_gen_3861,7.0,3.3166247903554
MatterGen-base,formula_RbLa3(DySe3)2_gen_35_relaxed.cif,0.99751127,-8.819172957285518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLa3(DySe3)2_gen_35_relaxed.cif,-2.0372655,RbLa3(DySe3)2_gen_35,6.0,0.0
MatterGen-base,formula_RbNaHPbS2_gen_5228_relaxed.cif,0.9979764,-0.8455264837783228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNaHPbS2_gen_5228_relaxed.cif,-0.98704433,RbNaHPbS2_gen_5228,2.3333333333333335,1.1055415967851334
MatterGen-base,formula_Pt7Au3_gen_286_relaxed.cif,-0.0004139878,-0.0071023815291301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt7Au3_gen_286_relaxed.cif,-0.007683173,Pt7Au3_gen_286,11.9,0.3
MatterGen-base,formula_PrY5P6_gen_11463_relaxed.cif,-0.0019815676,-1.1491509962610761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY5P6_gen_11463_relaxed.cif,-1.5906259,PrY5P6_gen_11463,6.0,0.0
MatterGen-base,formula_Rb2PdPbI6_gen_4298_relaxed.cif,0.35660103,-0.5149024411171916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2PdPbI6_gen_4298_relaxed.cif,-0.9146812,Rb2PdPbI6_gen_4298,4.2,4.190465367951393
MatterGen-base,formula_RbPBrCl6_gen_2416_relaxed.cif,1.0011897,-0.7171202757309119,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbPBrCl6_gen_2416_relaxed.cif,-1.2778944,RbPBrCl6_gen_2416,1.8888888888888888,1.594744454934147
MatterGen-base,formula_PrSmCdPb_gen_3467_relaxed.cif,-0.000871975,-6.305413361906926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmCdPb_gen_3467_relaxed.cif,-0.4786409,PrSmCdPb_gen_3467,8.0,0.0
MatterGen-base,formula_Rb2Mg(ZnTe2)2_gen_8976_relaxed.cif,0.9972719,-2.1286642899320825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Mg(ZnTe2)2_gen_8976_relaxed.cif,-0.9186586,Rb2Mg(ZnTe2)2_gen_8976,3.7777777777777777,2.042752923427804
MatterGen-base,formula_PrY3_gen_6926_relaxed.cif,-0.0009438656,-0.5259195783765562,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY3_gen_6926_relaxed.cif,0.015594453,PrY3_gen_6926,12.0,0.0
MatterGen-base,formula_PrSmAlSn_gen_143_relaxed.cif,0.0006365217,-0.1094654598057771,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmAlSn_gen_143_relaxed.cif,-0.60009974,PrSmAlSn_gen_143,4.5,2.5
MatterGen-base,formula_RbNa(CoBr4)2_gen_7065_relaxed.cif,0.9978577,-6.100848152009965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa(CoBr4)2_gen_7065_relaxed.cif,-1.237103,RbNa(CoBr4)2_gen_7065,2.8333333333333335,3.210226714043037
MatterGen-base,formula_Pr3In2Ga7_gen_11526_relaxed.cif,-0.0006863922,-7.371406013731803e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3In2Ga7_gen_11526_relaxed.cif,-0.52795315,Pr3In2Ga7_gen_11526,6.166666666666667,2.7028791233711424
MatterGen-base,formula_RbLiCeS3_gen_11025_relaxed.cif,0.9987173,-0.0265922832030347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiCeS3_gen_11025_relaxed.cif,-1.7942384,RbLiCeS3_gen_11025,3.6666666666666665,1.8856180831641267
MatterGen-base,formula_PrErZn4_gen_4968_relaxed.cif,-0.0020112954,-7.685425076070311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrErZn4_gen_4968_relaxed.cif,-0.36422592,PrErZn4_gen_4968,9.333333333333334,4.714045207910316
MatterGen-base,formula_RbCa2(GaO2)2_gen_9127_relaxed.cif,0.99883175,-0.4614612162929557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCa2(GaO2)2_gen_9127_relaxed.cif,-2.3407714,RbCa2(GaO2)2_gen_9127,2.6666666666666665,1.1547005383792515
MatterGen-base,formula_PrTl2Br5_gen_11988_relaxed.cif,0.99997723,-0.4713613401588944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTl2Br5_gen_11988_relaxed.cif,-1.7772789,PrTl2Br5_gen_11988,2.75,2.0463381929681126
MatterGen-base,formula_Pr4NdMg_gen_10432_relaxed.cif,-0.00059983134,-7.618111182506715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4NdMg_gen_10432_relaxed.cif,-0.00068472326,Pr4NdMg_gen_10432,12.0,0.0
MatterGen-base,formula_Pr6Os2SCl3_gen_1811_relaxed.cif,-0.00033243373,-9.479460178907484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Os2SCl3_gen_1811_relaxed.cif,-1.3889214,Pr6Os2SCl3_gen_1811,4.5,1.5
MatterGen-base,formula_RbLi3CeF7_gen_1505_relaxed.cif,1.0010532,-0.3393193316465929,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLi3CeF7_gen_1505_relaxed.cif,-3.5181699,RbLi3CeF7_gen_1505,2.8333333333333335,1.7240134054647664
MatterGen-base,formula_Rb3MoSe4_gen_2572_relaxed.cif,0.9970225,-0.9730585890981568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3MoSe4_gen_2572_relaxed.cif,-1.1386557,Rb3MoSe4_gen_2572,2.5,1.5
MatterGen-base,formula_RbNaAgBr3_gen_1209_relaxed.cif,0.99759984,-0.0745354184274632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNaAgBr3_gen_1209_relaxed.cif,-1.4498746,RbNaAgBr3_gen_1209,3.6666666666666665,1.4907119849998596
MatterGen-base,formula_Rb2WS4_gen_8293_relaxed.cif,0.998801,-1.7891175018302145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2WS4_gen_8293_relaxed.cif,-1.2601299,Rb2WS4_gen_8293,3.2857142857142856,2.8642768079662035
MatterGen-base,formula_RbSnCl4_gen_7905_relaxed.cif,1.0003161,-6.759003870651701,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSnCl4_gen_7905_relaxed.cif,-1.7684639,RbSnCl4_gen_7905,2.0,1.4142135623730951
MatterGen-base,formula_PrHoEr_gen_5484_relaxed.cif,-0.0010504462,-0.450192223232009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHoEr_gen_5484_relaxed.cif,0.02253437,PrHoEr_gen_5484,9.666666666666666,2.357022603955158
MatterGen-base,formula_PrDyHo_gen_2265_relaxed.cif,-0.0009101629,-0.9310435345958622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDyHo_gen_2265_relaxed.cif,0.018926948,PrDyHo_gen_2265,12.0,0.0
MatterGen-base,formula_RbErHgO3_gen_9269_relaxed.cif,1.0001429,-0.1102221205993141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbErHgO3_gen_9269_relaxed.cif,-2.307971,RbErHgO3_gen_9269,2.3333333333333335,1.7950549357115013
MatterGen-base,formula_PrY4Er_gen_4371_relaxed.cif,-0.0010288507,-7.252204260227948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY4Er_gen_4371_relaxed.cif,0.023133501,PrY4Er_gen_4371,11.0,1.5275252316519468
MatterGen-base,formula_Rb3Ho3CrSe8_gen_9242_relaxed.cif,0.9947883,-1.381412027066186e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Ho3CrSe8_gen_9242_relaxed.cif,-1.7031637,Rb3Ho3CrSe8_gen_9242,3.6,2.3323807579381204
MatterGen-base,formula_PrBiRh_gen_8850_relaxed.cif,-0.0016573817,-0.0421919053639965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrBiRh_gen_8850_relaxed.cif,-0.7092992,PrBiRh_gen_8850,5.333333333333333,1.8856180831641267
MatterGen-base,formula_Rb3I5_gen_1616_relaxed.cif,0.9976367,-0.061181224432536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3I5_gen_1616_relaxed.cif,-1.2628316,Rb3I5_gen_1616,3.75,1.9525624189766635
MatterGen-base,formula_Pr6Pt3S2Br_gen_6008_relaxed.cif,-7.939711e-05,-4.7946398717701954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Pt3S2Br_gen_6008_relaxed.cif,-1.5885209,Pr6Pt3S2Br_gen_6008,5.666666666666667,0.7453559924999298
MatterGen-base,formula_PrLuCuHg_gen_7860_relaxed.cif,-0.00091754645,-5.451443627300345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrLuCuHg_gen_7860_relaxed.cif,-0.30397838,PrLuCuHg_gen_7860,8.0,0.0
MatterGen-base,formula_Rb6AuCl9_gen_11918_relaxed.cif,0.9940007,-1.0074020230699787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb6AuCl9_gen_11918_relaxed.cif,-1.892998,Rb6AuCl9_gen_11918,3.125,1.5761900266148114
MatterGen-base,formula_Pr6Bi3Sb2Se_gen_8971_relaxed.cif,-0.0010147765,-7.788978133078896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Bi3Sb2Se_gen_8971_relaxed.cif,-1.2732186,Pr6Bi3Sb2Se_gen_8971,6.0,0.0
MatterGen-base,formula_RbCuTe5O13_gen_4782_relaxed.cif,1.0007625,-0.4366613553380464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCuTe5O13_gen_4782_relaxed.cif,-1.4663373,RbCuTe5O13_gen_4782,2.45,1.2031209415515964
MatterGen-base,formula_PrTm(CuSi)2_gen_8863_relaxed.cif,0.00041121244,-7.907738960132941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTm(CuSi)2_gen_8863_relaxed.cif,-0.63148874,PrTm(CuSi)2_gen_8863,6.0,4.242640687119285
MatterGen-base,formula_Rb2TbErO4_gen_6884_relaxed.cif,0.9978641,-9.966939534704514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TbErO4_gen_6884_relaxed.cif,-3.0898263,Rb2TbErO4_gen_6884,4.5,1.5
MatterGen-base,formula_RbNa3CoCu3F12_gen_2189_relaxed.cif,-0.0017871521,-0.8179514433862579,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa3CoCu3F12_gen_2189_relaxed.cif,-2.4210474,RbNa3CoCu3F12_gen_2189,3.0,2.5099800796022267
MatterGen-base,formula_Rb3Tl3SnI8_gen_335_relaxed.cif,0.9994354,-0.0440458011407715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Tl3SnI8_gen_335_relaxed.cif,-1.0791278,Rb3Tl3SnI8_gen_335,4.0,2.449489742783178
MatterGen-base,formula_RbHgI3_gen_11106_relaxed.cif,0.995031,-1.1254935276521203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHgI3_gen_11106_relaxed.cif,-0.7034569,RbHgI3_gen_11106,4.8,3.919183588453085
MatterGen-base,formula_Rb3VS4_gen_2542_relaxed.cif,0.9981233,-0.2547637555262086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3VS4_gen_2542_relaxed.cif,-1.4437433,Rb3VS4_gen_2542,3.625,2.7810744326608736
MatterGen-base,formula_RbHoO2_gen_5116_relaxed.cif,0.9990277,-0.0577448203152151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHoO2_gen_5116_relaxed.cif,-3.0784106,RbHoO2_gen_5116,4.5,1.5
MatterGen-base,formula_RbTl(PdI3)2_gen_7872_relaxed.cif,-0.0012945496,-0.3363840062258165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl(PdI3)2_gen_7872_relaxed.cif,-0.67644143,RbTl(PdI3)2_gen_7872,4.0,2.5298221281347035
MatterGen-base,formula_Sc2GaCu_gen_5673_relaxed.cif,-0.0015339479,9.967212402542592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2GaCu_gen_5673_relaxed.cif,-0.4538683,Sc2GaCu_gen_5673,8.0,0.0
MatterGen-base,formula_Rb2NbTl2O6_gen_11245_relaxed.cif,0.998657,-8.487816234370715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NbTl2O6_gen_11245_relaxed.cif,-1.974846,Rb2NbTl2O6_gen_11245,3.272727272727273,2.489647988659846
MatterGen-base,formula_RbBaI6_gen_7958_relaxed.cif,0.9986836,-0.2433682063400089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbBaI6_gen_7958_relaxed.cif,-1.3515619,RbBaI6_gen_7958,2.6875,1.9911915402592488
MatterGen-base,formula_Ru3Br8_gen_4141_relaxed.cif,-0.0040990077,-8.35459512403118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Ru3Br8_gen_4141_relaxed.cif,-0.28600752,Ru3Br8_gen_4141,3.272727272727273,1.7104443383842527
MatterGen-base,formula_Rb3Y2V2Br11_gen_11932_relaxed.cif,0.9993893,-0.1297429558415387,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Y2V2Br11_gen_11932_relaxed.cif,-1.75923,Rb3Y2V2Br11_gen_11932,3.1666666666666665,1.536590742882148
MatterGen-base,formula_PrSmAlAg_gen_11360_relaxed.cif,6.9033355e-05,-0.0474820096189166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmAlAg_gen_11360_relaxed.cif,-0.30851156,PrSmAlAg_gen_11360,8.0,0.0
MatterGen-base,formula_Pr3Sm3InHg2_gen_7842_relaxed.cif,-0.0011911131,-6.430107375915639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Sm3InHg2_gen_7842_relaxed.cif,-0.315928,Pr3Sm3InHg2_gen_7842,5.333333333333333,2.0548046676563256
MatterGen-base,formula_PrAlAgHg_gen_1063_relaxed.cif,0.00041950122,-0.5382407372841206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrAlAgHg_gen_1063_relaxed.cif,-0.3294813,PrAlAgHg_gen_1063,8.0,0.0
MatterGen-base,formula_PrSm3Tl4_gen_1851_relaxed.cif,-0.00013292953,-3.495091787651794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm3Tl4_gen_1851_relaxed.cif,-0.33127975,PrSm3Tl4_gen_1851,12.0,0.0
MatterGen-base,formula_Rb3Tl8Hg5_gen_8272_relaxed.cif,5.52088e-06,-0.0024229562746193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Tl8Hg5_gen_8272_relaxed.cif,-0.13219659,Rb3Tl8Hg5_gen_8272,5.125,1.4086784586980805
MatterGen-base,formula_Pr8TmRu2_gen_10498_relaxed.cif,-0.0008960627,-6.191358991621975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8TmRu2_gen_10498_relaxed.cif,-0.11239302,Pr8TmRu2_gen_10498,3.272727272727273,2.699862255439545
MatterGen-base,formula_Rb2Bi3Pb4_gen_7110_relaxed.cif,0.00036861748,-0.8032664889744564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Bi3Pb4_gen_7110_relaxed.cif,-0.18361701,Rb2Bi3Pb4_gen_7110,4.666666666666667,2.449489742783178
MatterGen-base,formula_Rb(Cd2Au)2_gen_103_relaxed.cif,-0.00097028166,-5.253165868985533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb(Cd2Au)2_gen_103_relaxed.cif,-0.19586703,Rb(Cd2Au)2_gen_103,6.571428571428571,3.9227229193559943
MatterGen-base,formula_RbErCuSe3_gen_1279_relaxed.cif,1.0004327,-0.109916222134921,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbErCuSe3_gen_1279_relaxed.cif,-1.4686359,RbErCuSe3_gen_1279,4.0,2.0
MatterGen-base,formula_Rb2Hf(AgTe2)2_gen_7962_relaxed.cif,0.9987774,-7.506685715812926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Hf(AgTe2)2_gen_7962_relaxed.cif,-0.8797214,Rb2Hf(AgTe2)2_gen_7962,5.777777777777778,2.528845928164676
MatterGen-base,formula_Rb2Na7CuO6_gen_4757_relaxed.cif,0.9996226,-0.1557826721875153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Na7CuO6_gen_4757_relaxed.cif,-1.4381322,Rb2Na7CuO6_gen_4757,3.375,2.1758618981911515
MatterGen-base,formula_RbTlInBr3_gen_1490_relaxed.cif,0.99714863,-0.4543136692956793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTlInBr3_gen_1490_relaxed.cif,-1.4737825,RbTlInBr3_gen_1490,3.9166666666666665,1.8465433171800283
MatterGen-base,formula_RbMgCrTe3_gen_9008_relaxed.cif,0.0027326383,-0.3372509353094818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMgCrTe3_gen_9008_relaxed.cif,-0.88480175,RbMgCrTe3_gen_9008,4.166666666666667,1.4624940645653537
MatterGen-base,formula_Pr6TeI2_gen_4910_relaxed.cif,-5.1353127e-05,-8.226044000878429e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6TeI2_gen_4910_relaxed.cif,-0.93706167,Pr6TeI2_gen_4910,8.0,2.943920288775949
MatterGen-base,formula_RbAg(SnBr2)2_gen_1199_relaxed.cif,0.998065,-0.3198033178108431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbAg(SnBr2)2_gen_1199_relaxed.cif,-1.0085257,RbAg(SnBr2)2_gen_1199,3.0,1.7320508075688772
MatterGen-base,formula_Pr4AgHgAu2_gen_1954_relaxed.cif,-0.0007221624,-0.0057712801757645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4AgHgAu2_gen_1954_relaxed.cif,-0.5338247,Pr4AgHgAu2_gen_1954,8.0,0.0
MatterGen-base,formula_RbOs2O7_gen_11259_relaxed.cif,0.9978578,-0.9723493532453182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbOs2O7_gen_11259_relaxed.cif,-1.6355891,RbOs2O7_gen_11259,2.2,1.7204650534085253
MatterGen-base,formula_PrNi6Ge5Rh8_gen_10553_relaxed.cif,-0.00037503615,-3.770954999156252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNi6Ge5Rh8_gen_10553_relaxed.cif,-0.4114706,PrNi6Ge5Rh8_gen_10553,5.75,1.6393596310755
MatterGen-base,formula_PrZrZn4_gen_2183_relaxed.cif,-0.001452554,-4.401064395562945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrZrZn4_gen_2183_relaxed.cif,-0.32038212,PrZrZn4_gen_2183,9.333333333333334,4.714045207910316
MatterGen-base,formula_Pr4GaTe2P_gen_11807_relaxed.cif,0.000107552856,-7.73462341032495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4GaTe2P_gen_11807_relaxed.cif,-1.4036379,Pr4GaTe2P_gen_11807,5.5,0.8660254037844386
MatterGen-base,formula_Rb2SrMgI6_gen_6976_relaxed.cif,0.9988518,-0.0647279794496311,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2SrMgI6_gen_6976_relaxed.cif,-1.6744163,Rb2SrMgI6_gen_6976,2.8,1.8867962264113207
MatterGen-base,formula_Sc(AlZn)2_gen_8858_relaxed.cif,-0.0011631697,-1.294291856356058,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc(AlZn)2_gen_8858_relaxed.cif,-0.35232002,Sc(AlZn)2_gen_8858,8.0,3.03315017762062
MatterGen-base,formula_Pr4PdAu3_gen_10015_relaxed.cif,-0.0005153045,-0.0156572966589892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4PdAu3_gen_10015_relaxed.cif,-0.78611887,Pr4PdAu3_gen_10015,8.0,1.0
MatterGen-base,formula_Rb(P2N3)2_gen_1001_relaxed.cif,1.001388,-0.0635927763149535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb(P2N3)2_gen_1001_relaxed.cif,-0.6477687,Rb(P2N3)2_gen_1001,2.727272727272727,1.1354541815269816
MatterGen-base,formula_Sc(InRh)2_gen_4879_relaxed.cif,-0.00077324733,-0.3989169008329877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc(InRh)2_gen_4879_relaxed.cif,-0.6783924,Sc(InRh)2_gen_4879,6.4,1.9595917942265424
MatterGen-base,formula_PrMn5Co7_gen_6095_relaxed.cif,-0.0017565936,-1.189356190682892e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrMn5Co7_gen_6095_relaxed.cif,-0.071205445,PrMn5Co7_gen_6095,7.076923076923077,4.375834662562428
MatterGen-base,formula_Sc2CSe_gen_4216_relaxed.cif,-0.0007113144,-0.0490101507090272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2CSe_gen_4216_relaxed.cif,-1.3499174,Sc2CSe_gen_4216,4.5,1.5
MatterGen-base,formula_Rb2TbSnCl6_gen_6295_relaxed.cif,1.0013254,-0.5476741874188932,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TbSnCl6_gen_6295_relaxed.cif,-2.2943695,Rb2TbSnCl6_gen_6295,2.9,1.9209372712298547
MatterGen-base,formula_RhW3_gen_7293_relaxed.cif,-0.0006439723,-0.7179413216182302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RhW3_gen_7293_relaxed.cif,-0.028828666,RhW3_gen_7293,8.0,0.0
MatterGen-base,formula_RbBaSrCa_gen_1114_relaxed.cif,-0.0035729632,-0.0200272979874184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbBaSrCa_gen_1114_relaxed.cif,-0.061177507,RbBaSrCa_gen_1114,9.0,1.7320508075688772
MatterGen-base,formula_Rb5HgIO2_gen_6722_relaxed.cif,1.0008028,-0.7581034300562856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb5HgIO2_gen_6722_relaxed.cif,-1.2432634,Rb5HgIO2_gen_6722,3.2222222222222223,2.1487866228681907
MatterGen-base,formula_RbNa(OsO4)2_gen_7441_relaxed.cif,0.9981643,-0.957624139487962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa(OsO4)2_gen_7441_relaxed.cif,-1.7355404,RbNa(OsO4)2_gen_7441,2.6666666666666665,2.6246692913372702
MatterGen-base,formula_Rb2CuNiAs2_gen_11005_relaxed.cif,0.0005863197,-0.0557743714925399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CuNiAs2_gen_11005_relaxed.cif,-0.32218915,Rb2CuNiAs2_gen_11005,4.666666666666667,0.7453559924999298
MatterGen-base,formula_RbPtCl3_gen_2031_relaxed.cif,1.0031492,-1.2802479471907745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbPtCl3_gen_2031_relaxed.cif,-1.4054145,RbPtCl3_gen_2031,2.8,1.9390719429665317
MatterGen-base,formula_Rb(CdAu)2_gen_2828_relaxed.cif,-0.0032792687,-0.013826805211839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb(CdAu)2_gen_2828_relaxed.cif,-0.24276134,Rb(CdAu)2_gen_2828,5.2,0.39999999999999997
MatterGen-base,formula_Sc2Cu9Si_gen_2195_relaxed.cif,-0.00046738982,-1.0270362774979276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2Cu9Si_gen_2195_relaxed.cif,-0.23631091,Sc2Cu9Si_gen_2195,7.0,1.0
MatterGen-base,formula_RbSc5Te4_gen_11875_relaxed.cif,-0.0010065176,-0.0235565537418816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSc5Te4_gen_11875_relaxed.cif,-1.1873215,RbSc5Te4_gen_11875,4.8,1.8867962264113207
MatterGen-base,formula_Ru3O4F11_gen_8819_relaxed.cif,1.0005121,-0.0845330392003698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Ru3O4F11_gen_8819_relaxed.cif,-1.8305846,Ru3O4F11_gen_8819,1.7777777777777777,1.435871998146676
MatterGen-base,formula_Rb2Hg2As_gen_11905_relaxed.cif,0.99952054,-0.0125729473970818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Hg2As_gen_11905_relaxed.cif,-0.32814252,Rb2Hg2As_gen_11905,3.15,1.7109938632268675
MatterGen-base,formula_PrNdDy5Er_gen_8582_relaxed.cif,-0.00069093704,-0.4163056311467872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdDy5Er_gen_8582_relaxed.cif,0.01967664,PrNdDy5Er_gen_8582,12.0,0.0
MatterGen-base,formula_Pr8Ru3SeI4_gen_3784_relaxed.cif,-0.0001314804,-9.315425787947473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Ru3SeI4_gen_3784_relaxed.cif,-1.0379264,Pr8Ru3SeI4_gen_3784,4.5,1.5
MatterGen-base,formula_PrHoGaAg_gen_271_relaxed.cif,-0.00044064224,-5.7936942533048567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHoGaAg_gen_271_relaxed.cif,-0.44544038,PrHoGaAg_gen_271,8.0,0.0
MatterGen-base,formula_Pr5Al11Cu4_gen_7292_relaxed.cif,0.0004328303,-0.7216068132907852,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Al11Cu4_gen_7292_relaxed.cif,-0.42884824,Pr5Al11Cu4_gen_7292,5.1,3.0149626863362675
MatterGen-base,formula_Rb2LiSnCl6_gen_10625_relaxed.cif,0.0005824007,-4.697820602209081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2LiSnCl6_gen_10625_relaxed.cif,-1.9407661,Rb2LiSnCl6_gen_10625,4.8,3.919183588453085
MatterGen-base,formula_RbLiBiF6_gen_6677_relaxed.cif,1.0015947,-0.2403120688293731,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiBiF6_gen_6677_relaxed.cif,-2.7915516,RbLiBiF6_gen_6677,2.1666666666666665,1.5
MatterGen-base,formula_PrMn(AsO4)2_gen_8754_relaxed.cif,1.0001419,-3.688026034041229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrMn(AsO4)2_gen_8754_relaxed.cif,-2.2436366,PrMn(AsO4)2_gen_8754,2.0,1.632993161855452
MatterGen-base,formula_RbSnBi_gen_572_relaxed.cif,0.9874816,-0.7983654433449161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSnBi_gen_572_relaxed.cif,-0.32969207,RbSnBi_gen_572,7.333333333333333,4.714045207910317
MatterGen-base,formula_Rb2CaHgBr6_gen_7431_relaxed.cif,-0.002204094,-0.9666316353087316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CaHgBr6_gen_7431_relaxed.cif,-1.5811445,Rb2CaHgBr6_gen_7431,4.8,3.919183588453085
MatterGen-base,formula_Sc2HPd2_gen_11178_relaxed.cif,-0.0008865632,1.242700241838892e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2HPd2_gen_11178_relaxed.cif,-0.784037,Sc2HPd2_gen_11178,1.6,0.48989794855663565
MatterGen-base,formula_RbLiCe2F8_gen_9973_relaxed.cif,0.9992058,-0.0454272331145268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiCe2F8_gen_9973_relaxed.cif,-3.9388928,RbLiCe2F8_gen_9973,3.1666666666666665,2.576604138956718
MatterGen-base,formula_Rb2Sr2(TlCl3)3_gen_8947_relaxed.cif,1.000592,-0.3884598839941455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Sr2(TlCl3)3_gen_8947_relaxed.cif,-2.1691504,Rb2Sr2(TlCl3)3_gen_8947,3.3125,1.6851835953390955
MatterGen-base,formula_Pr4Ga3Sn_gen_9347_relaxed.cif,-0.00047192723,-0.0692276619293307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Ga3Sn_gen_9347_relaxed.cif,-0.64712256,Pr4Ga3Sn_gen_9347,4.5,2.5
MatterGen-base,formula_PrNdGa3_gen_1078_relaxed.cif,-0.00048266724,-0.0331771996437656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdGa3_gen_1078_relaxed.cif,-0.65289193,PrNdGa3_gen_1078,5.4,3.7202150475476548
MatterGen-base,formula_Sb4AsPt5_gen_1301_relaxed.cif,-0.0007875748,-0.8735795346920164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sb4AsPt5_gen_1301_relaxed.cif,-0.41551587,Sb4AsPt5_gen_1301,5.1,1.57797338380595
MatterGen-base,formula_PrNdAu2_gen_8962_relaxed.cif,0.00019105524,-0.1146375286951647,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdAu2_gen_8962_relaxed.cif,-0.7593883,PrNdAu2_gen_8962,8.0,0.0
MatterGen-base,formula_Rb3Ag2(AuBr2)2_gen_1955_relaxed.cif,0.0013910271,-1.0857292943476236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Ag2(AuBr2)2_gen_1955_relaxed.cif,-0.98527575,Rb3Ag2(AuBr2)2_gen_1955,3.8181818181818183,2.124240262826895
MatterGen-base,formula_RbAuF7_gen_10458_relaxed.cif,1.0008545,-0.0938234282427697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbAuF7_gen_10458_relaxed.cif,-1.7698666,RbAuF7_gen_10458,2.4444444444444446,2.2166597048066667
MatterGen-base,formula_Rb4CeO5_gen_4453_relaxed.cif,0.99852264,-0.0176657972512181,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb4CeO5_gen_4453_relaxed.cif,-2.013014,Rb4CeO5_gen_4453,3.0,2.0
MatterGen-base,formula_PrAlCd_gen_11337_relaxed.cif,-0.0008547045,-0.9284971649542368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrAlCd_gen_11337_relaxed.cif,-0.4085883,PrAlCd_gen_11337,6.0,4.242640687119285
MatterGen-base,formula_PrY2Cu_gen_2691_relaxed.cif,-0.000110376626,-0.0061183350581308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY2Cu_gen_2691_relaxed.cif,-0.10809755,PrY2Cu_gen_2691,4.0,2.345207879911715
MatterGen-base,formula_RbWSe4_gen_1977_relaxed.cif,0.9987016,-0.0914390758393284,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbWSe4_gen_1977_relaxed.cif,-0.9538715,RbWSe4_gen_1977,3.5833333333333335,2.2897719440056807
MatterGen-base,formula_PrSm5_gen_7587_relaxed.cif,-0.0007504411,-0.4656154536522828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm5_gen_7587_relaxed.cif,0.014669657,PrSm5_gen_7587,12.0,0.0
MatterGen-base,formula_Sc2CoNi_gen_6604_relaxed.cif,-0.0007936135,-1.6864673949473285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2CoNi_gen_6604_relaxed.cif,-0.4352301,Sc2CoNi_gen_6604,8.0,0.0
MatterGen-base,formula_RbHgAuO3_gen_1499_relaxed.cif,0.99652445,-1.4769890207895853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHgAuO3_gen_1499_relaxed.cif,-0.8611373,RbHgAuO3_gen_1499,1.6666666666666667,0.74535599249993
MatterGen-base,formula_Sb3As_gen_5967_relaxed.cif,0.00079396367,-0.1059073467209087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sb3As_gen_5967_relaxed.cif,-0.017655075,Sb3As_gen_5967,3.0,0.0
MatterGen-base,formula_Rb2Tl12Cd3In_gen_2880_relaxed.cif,-0.00153042,-5.0642663288174804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Tl12Cd3In_gen_2880_relaxed.cif,-0.057050303,Rb2Tl12Cd3In_gen_2880,5.611111111111111,2.6486660980133814
MatterGen-base,formula_Sc2AsBr2_gen_10445_relaxed.cif,1.0009947,-9.221557099150457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2AsBr2_gen_10445_relaxed.cif,-1.7775846,Sc2AsBr2_gen_10445,4.8,1.469693845669907
MatterGen-base,formula_RbCrPbBr6_gen_212_relaxed.cif,0.9924488,-0.3763810304259115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCrPbBr6_gen_212_relaxed.cif,-1.4239652,RbCrPbBr6_gen_212,2.6666666666666665,2.3570226039551585
MatterGen-base,formula_RbSr2_gen_3455_relaxed.cif,-0.0030223653,-3.36973040480353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbSr2_gen_3455_relaxed.cif,-0.15610225,RbSr2_gen_3455,9.333333333333334,1.8856180831641267
MatterGen-base,formula_PrSm(TmSe3)2_gen_8610_relaxed.cif,1.0001675,-7.082334718331622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSm(TmSe3)2_gen_8610_relaxed.cif,-2.1551216,PrSm(TmSe3)2_gen_8610,4.8,0.9797958971132713
MatterGen-base,formula_Rb2MnSnTe4_gen_5262_relaxed.cif,0.0051140115,-0.1088724502188977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2MnSnTe4_gen_5262_relaxed.cif,-0.7112472,Rb2MnSnTe4_gen_5262,4.0,2.449489742783178
MatterGen-base,formula_RbPrMgTe3_gen_7889_relaxed.cif,0.99885356,-1.139912770392607e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbPrMgTe3_gen_7889_relaxed.cif,-1.4059867,RbPrMgTe3_gen_7889,3.6666666666666665,1.5986105077709065
MatterGen-base,formula_ReTe2_gen_6099_relaxed.cif,0.99886155,-0.0470424431135069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReTe2_gen_6099_relaxed.cif,-0.1185011,ReTe2_gen_6099,2.6666666666666665,0.74535599249993
MatterGen-base,formula_SO4_gen_8491_relaxed.cif,1.0002649,-2.314305908376429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SO4_gen_8491_relaxed.cif,-1.6770139,SO4_gen_8491,1.6,1.2
MatterGen-base,formula_RbCoF4_gen_5865_relaxed.cif,1.0012589,-3.422925624768123e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCoF4_gen_5865_relaxed.cif,-2.533369,RbCoF4_gen_5865,2.8333333333333335,2.1147629234082532
MatterGen-base,formula_Pr8Ir3RuBr4_gen_1897_relaxed.cif,8.647144e-05,-7.35932039286773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Ir3RuBr4_gen_1897_relaxed.cif,-1.218724,Pr8Ir3RuBr4_gen_1897,4.5,1.5
MatterGen-base,formula_Rb3Na2LiCl6_gen_10307_relaxed.cif,0.9996327,-2.1719858626508977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Na2LiCl6_gen_10307_relaxed.cif,-2.1583416,Rb3Na2LiCl6_gen_10307,4.5,1.5
MatterGen-base,formula_Rb2NaZn2O4_gen_1141_relaxed.cif,0.99907064,-0.0280814122192003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NaZn2O4_gen_1141_relaxed.cif,-1.6521282,Rb2NaZn2O4_gen_1141,3.111111111111111,0.9938079899999066
MatterGen-base,formula_Pr4Zn4GaAg_gen_126_relaxed.cif,-0.0013095476,-0.4894928381157233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4Zn4GaAg_gen_126_relaxed.cif,-0.38624883,Pr4Zn4GaAg_gen_126,4.0,1.7888543819998317
MatterGen-base,formula_Rb3Hg2Au3_gen_7790_relaxed.cif,-0.0019938648,-7.88948091344835e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Hg2Au3_gen_7790_relaxed.cif,-0.30859405,Rb3Hg2Au3_gen_7790,5.25,3.2307119958300214
MatterGen-base,formula_Rb2PbF6_gen_6382_relaxed.cif,1.0014842,-0.489370406331663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2PbF6_gen_6382_relaxed.cif,-2.7215548,Rb2PbF6_gen_6382,2.4444444444444446,2.0875882475617704
MatterGen-base,formula_PrP7_gen_9891_relaxed.cif,0.997288,-0.1275940745184415,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrP7_gen_9891_relaxed.cif,-0.38727367,PrP7_gen_9891,3.125,1.5360257159305635
MatterGen-base,formula_RbCaTbBr6_gen_380_relaxed.cif,0.9973389,-1.081908540446889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCaTbBr6_gen_380_relaxed.cif,-2.23285,RbCaTbBr6_gen_380,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_PrLuZnAu_gen_6025_relaxed.cif,-0.0009250045,-0.3543663155246286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrLuZnAu_gen_6025_relaxed.cif,-0.5635514,PrLuZnAu_gen_6025,8.0,0.0
MatterGen-base,formula_PrNd2SmCo2_gen_221_relaxed.cif,-0.00075409934,-8.643752497583647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd2SmCo2_gen_221_relaxed.cif,-0.038695157,PrNd2SmCo2_gen_221,4.0,1.4142135623730951
MatterGen-base,formula_RbZnCoCl6_gen_5408_relaxed.cif,1.0021884,-1.1186627210012036e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbZnCoCl6_gen_5408_relaxed.cif,-1.4293102,RbZnCoCl6_gen_5408,3.3333333333333335,1.8856180831641267
MatterGen-base,formula_Rb3Tl_gen_10124_relaxed.cif,-0.001531288,-2.068778368800949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Tl_gen_10124_relaxed.cif,-0.09292077,Rb3Tl_gen_10124,8.0,0.0
MatterGen-base,formula_RbNa(GaAu)2_gen_3552_relaxed.cif,-0.0025438033,-3.657688601309912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa(GaAu)2_gen_3552_relaxed.cif,-0.35144296,RbNa(GaAu)2_gen_3552,6.666666666666667,3.7712361663282534
MatterGen-base,formula_Pr4NdEr7_gen_404_relaxed.cif,-0.00096435845,-3.552068809045487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4NdEr7_gen_404_relaxed.cif,0.042255297,Pr4NdEr7_gen_404,7.833333333333333,3.6016971308290513
MatterGen-base,formula_Pr6Pt2Au3_gen_11282_relaxed.cif,-0.0006542504,-0.6183009835073443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Pt2Au3_gen_11282_relaxed.cif,-0.87778974,Pr6Pt2Au3_gen_11282,6.545454545454546,1.4993111365882401
MatterGen-base,formula_Sb3Pd7_gen_5765_relaxed.cif,-0.0008918457,-7.500442861572996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sb3Pd7_gen_5765_relaxed.cif,-0.4681925,Sb3Pd7_gen_5765,7.0,1.4142135623730951
MatterGen-base,formula_RbNbCl5_gen_4159_relaxed.cif,1.0010808,-0.1011072591896446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNbCl5_gen_4159_relaxed.cif,-1.9549736,RbNbCl5_gen_4159,3.142857142857143,3.270149469217028
MatterGen-base,formula_Pr8Ru3PtI4_gen_9356_relaxed.cif,0.00084777176,-8.62620658264032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Ru3PtI4_gen_9356_relaxed.cif,-0.92751515,Pr8Ru3PtI4_gen_9356,4.5,1.5
MatterGen-base,formula_Pr3Mg2Tl3_gen_3313_relaxed.cif,-4.1760504e-05,-0.0194910980530136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Mg2Tl3_gen_3313_relaxed.cif,-0.29959142,Pr3Mg2Tl3_gen_3313,11.5,0.8660254037844386
MatterGen-base,formula_Rb2MgZn3F14_gen_7933_relaxed.cif,1.001655,-1.9335807380264522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2MgZn3F14_gen_7933_relaxed.cif,-2.496562,Rb2MgZn3F14_gen_7933,2.85,1.7109938632268673
MatterGen-base,formula_Sc(CoIr)2_gen_8626_relaxed.cif,-0.0011916086,-0.0112291555570844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc(CoIr)2_gen_8626_relaxed.cif,-0.43163106,Sc(CoIr)2_gen_8626,9.1,3.3600595232822887
MatterGen-base,formula_PrSn3Rh_gen_2889_relaxed.cif,0.00021293387,-0.5113790088202521,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSn3Rh_gen_2889_relaxed.cif,-0.66009045,PrSn3Rh_gen_2889,5.6,2.939387691339814
MatterGen-base,formula_Pt4S_gen_387_relaxed.cif,-0.0020612068,-8.071423940578001e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt4S_gen_387_relaxed.cif,-0.1570562,Pt4S_gen_387,2.4,1.8547236990991407
MatterGen-base,formula_Pr4SmY5Tm2_gen_7232_relaxed.cif,-0.00082485005,-0.357215531231756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4SmY5Tm2_gen_7232_relaxed.cif,0.017054081,Pr4SmY5Tm2_gen_7232,12.0,0.0
MatterGen-base,formula_Rb2Sm(CuSe2)2_gen_6360_relaxed.cif,0.99947774,-7.421916142406114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Sm(CuSe2)2_gen_6360_relaxed.cif,-1.2388238,Rb2Sm(CuSe2)2_gen_6360,4.0,2.160246899469287
MatterGen-base,formula_PrMg6Tl7_gen_2490_relaxed.cif,-0.00029158592,-0.3833899416495936,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrMg6Tl7_gen_2490_relaxed.cif,-0.09845515,PrMg6Tl7_gen_2490,7.857142857142857,1.6842608746502281
MatterGen-base,formula_RbNa3(HgBr6)2_gen_3882_relaxed.cif,0.99893093,-0.045395811889633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNa3(HgBr6)2_gen_3882_relaxed.cif,-1.2486342,RbNa3(HgBr6)2_gen_3882,2.3333333333333335,1.699673171197595
MatterGen-base,formula_RbLiMnTe2_gen_100_relaxed.cif,0.0016131885,-0.1076044969210261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiMnTe2_gen_100_relaxed.cif,-0.88787174,RbLiMnTe2_gen_100,4.8,1.6000000000000003
MatterGen-base,formula_RbMn(ZnCl4)2_gen_5930_relaxed.cif,0.9977565,-0.5552643809388333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMn(ZnCl4)2_gen_5930_relaxed.cif,-1.6485927,RbMn(ZnCl4)2_gen_5930,2.5,1.5545631755148024
MatterGen-base,formula_Pr8PRh3Br4_gen_11787_relaxed.cif,-0.00038091466,-7.72211929754403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8PRh3Br4_gen_11787_relaxed.cif,-1.3322552,Pr8PRh3Br4_gen_11787,4.5,1.5
MatterGen-base,formula_RbLi2Tb4CeS8_gen_6238_relaxed.cif,1.000748,-0.0275938009655067,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLi2Tb4CeS8_gen_6238_relaxed.cif,-2.1537066,RbLi2Tb4CeS8_gen_6238,3.8125,2.1277555663186503
MatterGen-base,formula_PrAu5_gen_725_relaxed.cif,0.00063642487,-1.761000799615061,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrAu5_gen_725_relaxed.cif,-0.4739918,PrAu5_gen_725,7.0,1.0
MatterGen-base,formula_RbMgI3_gen_349_relaxed.cif,0.9970417,-0.2575388454683628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMgI3_gen_349_relaxed.cif,-1.3960427,RbMgI3_gen_349,2.7,1.7916472867168918
MatterGen-base,formula_PrEuHgPb_gen_11257_relaxed.cif,-0.0007810928,-6.088320263661013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrEuHgPb_gen_11257_relaxed.cif,-0.5654743,PrEuHgPb_gen_11257,8.0,0.0
MatterGen-base,formula_Rb3Tl4PbF10_gen_11864_relaxed.cif,0.999048,-0.0281394809881582,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Tl4PbF10_gen_11864_relaxed.cif,-2.4482787,Rb3Tl4PbF10_gen_11864,3.1666666666666665,1.6072751268321592
MatterGen-base,formula_RbCaTiCl6_gen_9862_relaxed.cif,0.99870145,-1.5379805847369294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCaTiCl6_gen_9862_relaxed.cif,-2.3370945,RbCaTiCl6_gen_9862,2.5555555555555554,2.006163342807532
MatterGen-base,formula_PrDy2Er2Tm7_gen_991_relaxed.cif,-0.00072910637,-0.102983481045229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy2Er2Tm7_gen_991_relaxed.cif,0.00973478,PrDy2Er2Tm7_gen_991,12.0,0.0
MatterGen-base,formula_RbCa2F6_gen_9325_relaxed.cif,1.0002886,-0.4369117632249714,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCa2F6_gen_9325_relaxed.cif,-3.5645366,RbCa2F6_gen_9325,4.222222222222222,2.4845199749997664
MatterGen-base,formula_Pr8Tl2Os_gen_1235_relaxed.cif,-0.0011621043,-0.298248343156451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Tl2Os_gen_1235_relaxed.cif,-0.19219324,Pr8Tl2Os_gen_1235,5.454545454545454,3.6272613351381824
MatterGen-base,formula_ReS2_gen_9657_relaxed.cif,0.9993894,-2.1073816141540025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReS2_gen_9657_relaxed.cif,-0.8949121,ReS2_gen_9657,4.0,1.4142135623730951
MatterGen-base,formula_PrTmHg5_gen_1564_relaxed.cif,-0.001328893,-1.1100005474839647,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTmHg5_gen_1564_relaxed.cif,-0.3933162,PrTmHg5_gen_1564,10.285714285714286,1.2777531299998799
MatterGen-base,formula_ReW3_gen_7930_relaxed.cif,0.000109981745,-1.526320504054578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReW3_gen_7930_relaxed.cif,-0.018167824,ReW3_gen_7930,8.0,0.0
MatterGen-base,formula_Pr6HgIr2I3_gen_4282_relaxed.cif,0.00043436885,4.7276825311166646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6HgIr2I3_gen_4282_relaxed.cif,-1.014061,Pr6HgIr2I3_gen_4282,4.5,1.5
MatterGen-base,formula_RbMnAlS3_gen_10102_relaxed.cif,1.0015739,-0.1168997293491158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbMnAlS3_gen_10102_relaxed.cif,-1.3432139,RbMnAlS3_gen_10102,4.083333333333333,2.5317429218272185
MatterGen-base,formula_RbInBr4_gen_8047_relaxed.cif,0.9977691,-0.479298866883704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbInBr4_gen_8047_relaxed.cif,-1.4747443,RbInBr4_gen_8047,2.888888888888889,2.401131420552701
MatterGen-base,formula_Rb3Tl5Au2_gen_8076_relaxed.cif,-0.00054084137,-0.2118427484557859,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Tl5Au2_gen_8076_relaxed.cif,-0.17306648,Rb3Tl5Au2_gen_8076,3.3,1.307669683062202
MatterGen-base,formula_ReClO3_gen_1903_relaxed.cif,1.0002921,-0.6079322240367218,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReClO3_gen_1903_relaxed.cif,-1.9883367,ReClO3_gen_1903,1.4,0.8
MatterGen-base,formula_Sc2GaGe2_gen_7244_relaxed.cif,-0.00096939877,-1.3764870252528994e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2GaGe2_gen_7244_relaxed.cif,-0.7069658,Sc2GaGe2_gen_7244,4.4,1.3564659966250536
MatterGen-base,formula_Rb2MnTlF2_gen_8435_relaxed.cif,-0.00093647465,-2.1545219264109456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2MnTlF2_gen_8435_relaxed.cif,-1.6761127,Rb2MnTlF2_gen_8435,4.166666666666667,2.3392781412696997
MatterGen-base,formula_Sc2Al2H_gen_8243_relaxed.cif,-0.0011205636,-14.386687850617076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2Al2H_gen_8243_relaxed.cif,-0.6164752,Sc2Al2H_gen_8243,4.8,3.919183588453085
MatterGen-base,formula_Rb3Na2AgBr6_gen_5357_relaxed.cif,0.9974675,-0.3254544744067475,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Na2AgBr6_gen_5357_relaxed.cif,-1.6497577,Rb3Na2AgBr6_gen_5357,3.5,1.9790570145063195
MatterGen-base,formula_Rb2LiHg7_gen_7877_relaxed.cif,-0.0034653693,-7.808786099532626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2LiHg7_gen_7877_relaxed.cif,-0.2470831,Rb2LiHg7_gen_7877,5.0,2.1447610589527217
MatterGen-base,formula_Pr8HgTe4As3_gen_7360_relaxed.cif,0.00022650138,-6.008889569637717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8HgTe4As3_gen_7360_relaxed.cif,-1.5020905,Pr8HgTe4As3_gen_7360,6.0,0.0
MatterGen-base,formula_PrDy3(YBi3)2_gen_974_relaxed.cif,-0.0012433417,-7.157327236184167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDy3(YBi3)2_gen_974_relaxed.cif,-0.89210904,PrDy3(YBi3)2_gen_974,6.0,0.0
MatterGen-base,formula_Rb2Pt3_gen_3375_relaxed.cif,-0.0034258626,-8.991333818651316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Pt3_gen_3375_relaxed.cif,-0.16432284,Rb2Pt3_gen_3375,7.2,3.9191835884530852
MatterGen-base,formula_Pr8CdAg2_gen_9155_relaxed.cif,-8.114427e-05,-6.385279882741903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8CdAg2_gen_9155_relaxed.cif,-0.12584591,Pr8CdAg2_gen_9155,3.6363636363636362,2.05703790890632
MatterGen-base,formula_Pr5S6OF2_gen_5129_relaxed.cif,1.0007023,-2.731452391623089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5S6OF2_gen_5129_relaxed.cif,-2.9577727,Pr5S6OF2_gen_5129,4.214285714285714,2.483619807244816
MatterGen-base,formula_RbGaAsO3_gen_7086_relaxed.cif,0.9986185,-2.149749849098692,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbGaAsO3_gen_7086_relaxed.cif,-1.9187968,RbGaAsO3_gen_7086,2.8333333333333335,1.2133516482134197
MatterGen-base,formula_Rb2Sc2GaS6_gen_9679_relaxed.cif,0.99842525,-9.847927145803093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Sc2GaS6_gen_9679_relaxed.cif,-1.7517716,Rb2Sc2GaS6_gen_9679,4.363636363636363,1.4937887931959075
MatterGen-base,formula_Pr5Cd_gen_11405_relaxed.cif,-0.00048415363,-0.6858412267206031,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Cd_gen_11405_relaxed.cif,-0.096452594,Pr5Cd_gen_11405,10.0,2.0
MatterGen-base,formula_PrMnNiO4_gen_747_relaxed.cif,0.00048490986,-1.2861619960210162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrMnNiO4_gen_747_relaxed.cif,-2.197307,PrMnNiO4_gen_747,3.142857142857143,1.2453996981544784
MatterGen-base,formula_RbNaMgI4_gen_5800_relaxed.cif,0.9965929,-0.1096730657431811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbNaMgI4_gen_5800_relaxed.cif,-1.4150115,RbNaMgI4_gen_5800,3.0,2.449489742783178
MatterGen-base,formula_Pr8NiIr3Br4_gen_5650_relaxed.cif,-0.00016634539,-5.4515415127507184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8NiIr3Br4_gen_5650_relaxed.cif,-1.2036475,Pr8NiIr3Br4_gen_5650,4.5,1.5
MatterGen-base,formula_RbTb(InI3)2_gen_396_relaxed.cif,0.99709785,-0.3473678874128464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTb(InI3)2_gen_396_relaxed.cif,-1.3542697,RbTb(InI3)2_gen_396,2.8,2.2271057451320084
MatterGen-base,formula_PrGaGeRu2_gen_1330_relaxed.cif,-0.0014262125,-8.314372068945862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrGaGeRu2_gen_1330_relaxed.cif,-0.58376986,PrGaGeRu2_gen_1330,7.2,5.418486873657627
MatterGen-base,formula_Sc2(BIr)3_gen_3674_relaxed.cif,2.3081899e-05,-0.0027848463057444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc2(BIr)3_gen_3674_relaxed.cif,-0.8327893,Sc2(BIr)3_gen_3674,2.9375,1.4776988021921111
MatterGen-base,formula_PrAl5Ag2_gen_1041_relaxed.cif,0.00020007789,-0.3777584837881208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrAl5Ag2_gen_1041_relaxed.cif,-0.30085355,PrAl5Ag2_gen_1041,6.0,2.692582403567252
MatterGen-base,formula_Pr3MnCN5_gen_11027_relaxed.cif,0.9991255,-2.951777944970192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3MnCN5_gen_11027_relaxed.cif,-1.0981566,Pr3MnCN5_gen_11027,2.7,1.7349351572897471
MatterGen-base,formula_Pr5Nd7Hg4_gen_11387_relaxed.cif,-0.00095999613,-0.1364416038566733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Nd7Hg4_gen_11387_relaxed.cif,-0.18314633,Pr5Nd7Hg4_gen_11387,5.5,1.224744871391589
MatterGen-base,formula_RbEuAgS3_gen_5610_relaxed.cif,0.0017911494,-1.3855747690972225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbEuAgS3_gen_5610_relaxed.cif,-1.2844895,RbEuAgS3_gen_5610,4.0,3.2145502536643185
MatterGen-base,formula_Rh2Pb_gen_8884_relaxed.cif,-0.001188986,-7.129758794027095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rh2Pb_gen_8884_relaxed.cif,-0.03064464,Rh2Pb_gen_8884,10.0,1.4142135623730951
MatterGen-base,formula_Pr3SmHg_gen_8591_relaxed.cif,-0.0010107905,-0.1827122972395249,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3SmHg_gen_8591_relaxed.cif,-0.15388015,Pr3SmHg_gen_8591,3.6,1.4966629547095764
MatterGen-base,formula_RbCo2CuBr6_gen_1479_relaxed.cif,0.9978306,-8.75857746136122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCo2CuBr6_gen_1479_relaxed.cif,-0.89815855,RbCo2CuBr6_gen_1479,3.2,1.8867962264113207
MatterGen-base,formula_PrTlBr4_gen_9065_relaxed.cif,0.996446,-3.492870487904171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrTlBr4_gen_9065_relaxed.cif,-1.8859876,PrTlBr4_gen_9065,4.0,2.8284271247461903
MatterGen-base,formula_Rb2I3Br4_gen_8613_relaxed.cif,0.99738395,-0.7530451001864183,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2I3Br4_gen_8613_relaxed.cif,-1.0140624,Rb2I3Br4_gen_8613,2.111111111111111,1.523478800089121
MatterGen-base,formula_RbIn6Au_gen_9601_relaxed.cif,-0.002217345,-5.9483392112489936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbIn6Au_gen_9601_relaxed.cif,-0.17746313,RbIn6Au_gen_9601,6.75,3.6314597615834874
MatterGen-base,formula_Pr5Er10Sc_gen_7175_relaxed.cif,-0.0016497001,-0.3011603931533163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Er10Sc_gen_7175_relaxed.cif,0.015555441,Pr5Er10Sc_gen_7175,11.75,0.5590169943749475
MatterGen-base,formula_Pr3Mg2Tl_gen_8315_relaxed.cif,-0.00023438036,5.046846587556562e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Mg2Tl_gen_8315_relaxed.cif,-0.22967896,Pr3Mg2Tl_gen_8315,8.0,0.0
MatterGen-base,formula_Pr3In3Si2Rh_gen_5893_relaxed.cif,0.0005752519,-1.1205415469556017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3In3Si2Rh_gen_5893_relaxed.cif,-0.6446239,Pr3In3Si2Rh_gen_5893,5.333333333333333,1.699673171197595
MatterGen-base,formula_Pr6DyY4Tm_gen_3856_relaxed.cif,-0.0011679865,-0.3649706097693715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6DyY4Tm_gen_3856_relaxed.cif,0.017879799,Pr6DyY4Tm_gen_3856,12.0,0.0
MatterGen-base,formula_PrNd2Tm9_gen_5438_relaxed.cif,-0.00043128058,-0.7584852582715728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNd2Tm9_gen_5438_relaxed.cif,0.021749377,PrNd2Tm9_gen_5438,9.0,3.082207001484488
MatterGen-base,formula_Sc11Tl2Cd4Rh3_gen_4014_relaxed.cif,-0.0009286627,-0.365966767069349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc11Tl2Cd4Rh3_gen_4014_relaxed.cif,-0.4990159,Sc11Tl2Cd4Rh3_gen_4014,5.2,2.821347195933177
MatterGen-base,formula_PrNdCo_gen_8116_relaxed.cif,-0.0012284517,-5.7904908168271736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdCo_gen_8116_relaxed.cif,-0.042876095,PrNdCo_gen_8116,3.6666666666666665,1.247219128924647
MatterGen-base,formula_Rb2BaPt_gen_3122_relaxed.cif,0.17073932,-0.0340480570973901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2BaPt_gen_3122_relaxed.cif,-0.20935136,Rb2BaPt_gen_3122,2.5,1.118033988749895
MatterGen-base,formula_Rb2LiFeF5_gen_8677_relaxed.cif,0.9999199,-0.1151191722997364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2LiFeF5_gen_8677_relaxed.cif,-2.9211397,Rb2LiFeF5_gen_8677,3.3333333333333335,2.054804667656325
MatterGen-base,formula_Rb2NdGeTe4_gen_6164_relaxed.cif,0.9992305,-0.5590276887901227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NdGeTe4_gen_6164_relaxed.cif,-1.1672873,Rb2NdGeTe4_gen_6164,3.5,2.0615528128088303
MatterGen-base,formula_Pr6Co3BrCl2_gen_7377_relaxed.cif,0.0006748326,-0.2778617301736344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Co3BrCl2_gen_7377_relaxed.cif,-1.0063752,Pr6Co3BrCl2_gen_7377,4.5,1.5
MatterGen-base,formula_Rb3Dy(BiO3)2_gen_3969_relaxed.cif,0.99777436,-4.110456663463723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Dy(BiO3)2_gen_3969_relaxed.cif,-2.07751,Rb3Dy(BiO3)2_gen_3969,4.5,1.5
MatterGen-base,formula_RbHgSbS3_gen_9027_relaxed.cif,0.9998524,-0.1632516522837473,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHgSbS3_gen_9027_relaxed.cif,-0.81646264,RbHgSbS3_gen_9027,2.6666666666666665,1.5986105077709065
MatterGen-base,formula_PrDyErLu_gen_6955_relaxed.cif,-0.00093118474,-0.7601189878883754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrDyErLu_gen_6955_relaxed.cif,0.008134514,PrDyErLu_gen_6955,12.0,0.0
MatterGen-base,formula_Rb2SmFe(PO5)2_gen_11939_relaxed.cif,1.00012,-0.1053579192632355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2SmFe(PO5)2_gen_11939_relaxed.cif,-2.5453923,Rb2SmFe(PO5)2_gen_11939,2.375,1.9324531042175384
MatterGen-base,formula_Pr6GeAsCl4_gen_3170_relaxed.cif,-9.306148e-05,-0.160710386271015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6GeAsCl4_gen_3170_relaxed.cif,-1.7336777,Pr6GeAsCl4_gen_3170,6.0,0.0
MatterGen-base,formula_Rb3Na4Hg3Bi_gen_11731_relaxed.cif,0.99997616,-0.0030852821809928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Na4Hg3Bi_gen_11731_relaxed.cif,-0.29428792,Rb3Na4Hg3Bi_gen_11731,5.181818181818182,3.0694441847516605
MatterGen-base,formula_Rb2In2Br11_gen_11673_relaxed.cif,0.9971647,-0.0503331577416128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2In2Br11_gen_11673_relaxed.cif,-1.409148,Rb2In2Br11_gen_11673,2.1333333333333333,1.8208667044996887
MatterGen-base,formula_Pr5Ho3In2_gen_10668_relaxed.cif,-0.001071021,-0.2391814123809243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Ho3In2_gen_10668_relaxed.cif,-0.19857007,Pr5Ho3In2_gen_10668,10.7,2.0518284528683193
MatterGen-base,formula_Pr3Ho4Tm5_gen_10560_relaxed.cif,-0.00059274957,-0.6111088166137048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Ho4Tm5_gen_10560_relaxed.cif,0.030959174,Pr3Ho4Tm5_gen_10560,7.75,4.264680527307995
MatterGen-base,formula_RbAs_gen_1952_relaxed.cif,0.9970093,-9.501130317975266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbAs_gen_1952_relaxed.cif,-0.4528912,RbAs_gen_1952,5.25,3.2691742076555053
MatterGen-base,formula_Rb6Na3O5_gen_8340_relaxed.cif,0.9997164,-0.0265280834162451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb6Na3O5_gen_8340_relaxed.cif,-1.2613009,Rb6Na3O5_gen_8340,2.9285714285714284,0.8835226340609272
MatterGen-base,formula_Pr5HoEr2Tm3_gen_10863_relaxed.cif,-0.0008698143,-0.7416174770777912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5HoEr2Tm3_gen_10863_relaxed.cif,0.015602171,Pr5HoEr2Tm3_gen_10863,10.0,3.3844564489065974
MatterGen-base,formula_Pr5Ho2Tm5_gen_6034_relaxed.cif,-0.00064278394,-0.290298891840102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Ho2Tm5_gen_6034_relaxed.cif,0.019797623,Pr5Ho2Tm5_gen_6034,12.0,0.0
MatterGen-base,formula_Rb2NaTa2O7_gen_11222_relaxed.cif,0.99854696,-6.990758043083602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2NaTa2O7_gen_11222_relaxed.cif,-2.802292,Rb2NaTa2O7_gen_11222,4.5,3.6170890690351176
MatterGen-base,formula_Pr4PtSCl2_gen_9223_relaxed.cif,0.00060778856,-0.670360645002316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4PtSCl2_gen_9223_relaxed.cif,-1.8405416,Pr4PtSCl2_gen_9223,5.25,1.299038105676658
MatterGen-base,formula_ReIrRh3_gen_4051_relaxed.cif,-0.0020281374,-0.5477556777801986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_ReIrRh3_gen_4051_relaxed.cif,-0.08656394,ReIrRh3_gen_4051,12.0,0.0
MatterGen-base,formula_PrScTlAg_gen_6730_relaxed.cif,-0.00059681013,-3.470883093352624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrScTlAg_gen_6730_relaxed.cif,-0.32553318,PrScTlAg_gen_6730,8.0,0.0
MatterGen-base,formula_Rb2ZnSnI6_gen_11844_relaxed.cif,0.9906192,-1.083365790387072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2ZnSnI6_gen_11844_relaxed.cif,-0.96880424,Rb2ZnSnI6_gen_11844,4.8,3.919183588453085
MatterGen-base,formula_PrYAgPt_gen_2814_relaxed.cif,-0.0011618473,-0.4197709617186114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrYAgPt_gen_2814_relaxed.cif,-0.72663534,PrYAgPt_gen_2814,8.0,0.0
MatterGen-base,formula_RbHfBeSe3_gen_9560_relaxed.cif,0.9973664,-9.436670220464945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHfBeSe3_gen_9560_relaxed.cif,-1.345951,RbHfBeSe3_gen_9560,4.166666666666667,2.4776781245530843
MatterGen-base,formula_Rb2Sn2HgS6_gen_2048_relaxed.cif,0.9992182,-0.0797530293090697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Sn2HgS6_gen_2048_relaxed.cif,-0.9894687,Rb2Sn2HgS6_gen_2048,2.909090909090909,1.7296634173127678
MatterGen-base,formula_Rb2InBiSe4_gen_11254_relaxed.cif,0.9990858,-0.7953838801509203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2InBiSe4_gen_11254_relaxed.cif,-0.9038712,Rb2InBiSe4_gen_11254,4.5,3.278719262151
MatterGen-base,formula_Pt6Pb5S7_gen_9177_relaxed.cif,0.0006424971,-0.4566636186009831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pt6Pb5S7_gen_9177_relaxed.cif,-0.6766367,Pt6Pb5S7_gen_9177,2.8333333333333335,1.3437096247164249
MatterGen-base,formula_RuPtW2_gen_160_relaxed.cif,-0.0014811493,-6.770485646171668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RuPtW2_gen_160_relaxed.cif,-0.23042154,RuPtW2_gen_160,12.0,0.0
MatterGen-base,formula_Pr3Nd11(ScIn)2_gen_11188_relaxed.cif,-0.00032074004,-6.093857023938467e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Nd11(ScIn)2_gen_11188_relaxed.cif,-0.08422969,Pr3Nd11(ScIn)2_gen_11188,8.777777777777779,3.1720227608044884
MatterGen-base,formula_RbLiPd_gen_5140_relaxed.cif,-0.00026720017,-0.857043805964898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiPd_gen_5140_relaxed.cif,-0.18135446,RbLiPd_gen_5140,5.333333333333333,1.885618083164127
MatterGen-base,formula_RbTmCuI6_gen_7036_relaxed.cif,0.998919,-0.0403954200063064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTmCuI6_gen_7036_relaxed.cif,-1.2429796,RbTmCuI6_gen_7036,2.5555555555555554,2.006163342807532
MatterGen-base,formula_PrErHgPd_gen_2390_relaxed.cif,-0.0009887218,-0.0231781091656618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrErHgPd_gen_2390_relaxed.cif,-0.67279303,PrErHgPd_gen_2390,7.5,2.0615528128088303
MatterGen-base,formula_RbCa2Zn_gen_1348_relaxed.cif,-0.0016804449,-0.6011066402873196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCa2Zn_gen_1348_relaxed.cif,-0.101179175,RbCa2Zn_gen_1348,5.5,1.5
MatterGen-base,formula_Rb3HfI6_gen_8614_relaxed.cif,0.99758434,-0.019995979498177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3HfI6_gen_8614_relaxed.cif,-1.4620576,Rb3HfI6_gen_8614,3.4,1.8
MatterGen-base,formula_Pr3Nd4TmS8_gen_3134_relaxed.cif,-0.00050522014,-1.876599481932062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Nd4TmS8_gen_3134_relaxed.cif,-2.271615,Pr3Nd4TmS8_gen_3134,6.0,0.0
MatterGen-base,formula_RuPtRh2_gen_1990_relaxed.cif,-0.0010144748,-0.0455589592115305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RuPtRh2_gen_1990_relaxed.cif,-0.009093851,RuPtRh2_gen_1990,12.0,0.0
MatterGen-base,formula_PrHo2In_gen_11499_relaxed.cif,-0.0004507117,-5.242788250147446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrHo2In_gen_11499_relaxed.cif,-0.25064826,PrHo2In_gen_11499,7.0,3.3166247903554
MatterGen-base,formula_Rb2SeBr7_gen_4329_relaxed.cif,0.0067959055,-0.90297048708035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2SeBr7_gen_4329_relaxed.cif,-1.0945989,Rb2SeBr7_gen_4329,4.2,4.354308211415448
MatterGen-base,formula_RbTiAgF6_gen_3160_relaxed.cif,0.999002,-0.5135131683257806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTiAgF6_gen_3160_relaxed.cif,-3.0480618,RbTiAgF6_gen_3160,1.7777777777777777,1.227262335243029
MatterGen-base,formula_Rb10Au3O_gen_2395_relaxed.cif,-0.001922179,-4.3148648554178815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb10Au3O_gen_2395_relaxed.cif,-0.46342328,Rb10Au3O_gen_2395,2.7142857142857144,2.1189138534559038
MatterGen-base,formula_PrGa(NiGe)2_gen_7490_relaxed.cif,-0.00069795176,-5.1848837903571444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrGa(NiGe)2_gen_7490_relaxed.cif,-0.61272633,PrGa(NiGe)2_gen_7490,5.916666666666667,1.1873172373979173
MatterGen-base,formula_SbPb2Br_gen_8697_relaxed.cif,0.9955958,-0.2081014453073607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbPb2Br_gen_8697_relaxed.cif,-0.6373665,SbPb2Br_gen_8697,4.5,1.5
MatterGen-base,formula_SbAs4PO12_gen_9745_relaxed.cif,1.0007445,-0.7082811896141614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_SbAs4PO12_gen_9745_relaxed.cif,-1.8465669,SbAs4PO12_gen_9745,1.9444444444444444,1.3111581912451051
MatterGen-base,formula_Rb(BiPd)2_gen_336_relaxed.cif,-0.0017608032,-4.251318265676421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb(BiPd)2_gen_336_relaxed.cif,-0.32155684,Rb(BiPd)2_gen_336,4.0,0.7745966692414834
MatterGen-base,formula_Pr4GeTe_gen_7773_relaxed.cif,3.27155e-05,2.5759514389464625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4GeTe_gen_7773_relaxed.cif,-0.8720981,Pr4GeTe_gen_7773,5.833333333333333,1.9507833184532708
MatterGen-base,formula_Pr8Ru3Cl5_gen_7900_relaxed.cif,0.026685903,-0.466097205529295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr8Ru3Cl5_gen_7900_relaxed.cif,-1.3237702,Pr8Ru3Cl5_gen_7900,3.9375,1.1439378261076953
MatterGen-base,formula_Rb3Pr2ZrS6_gen_2370_relaxed.cif,0.9999081,-9.443401346983645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Pr2ZrS6_gen_2370_relaxed.cif,-2.0240161,Rb3Pr2ZrS6_gen_2370,4.5,1.5
MatterGen-base,formula_RhS2_gen_3085_relaxed.cif,0.0025391504,-8.104967930215044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RhS2_gen_3085_relaxed.cif,-0.79340804,RhS2_gen_3085,3.7777777777777777,1.617802197617893
MatterGen-base,formula_RbAgS2_gen_6662_relaxed.cif,0.0036620796,-1.0803692825093557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbAgS2_gen_6662_relaxed.cif,-0.67756593,RbAgS2_gen_6662,3.5,1.6583123951777
MatterGen-base,formula_RbLa(PbBr4)2_gen_2239_relaxed.cif,0.9966488,-0.2691320153794166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLa(PbBr4)2_gen_2239_relaxed.cif,-1.8048552,RbLa(PbBr4)2_gen_2239,3.5,1.8027756377319946
MatterGen-base,formula_Rb2CuSb3_gen_7204_relaxed.cif,0.9985678,-6.837289939284667e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CuSb3_gen_7204_relaxed.cif,-0.43231744,Rb2CuSb3_gen_7204,4.5,2.362907813126304
MatterGen-base,formula_PrNdIrRh_gen_10197_relaxed.cif,-0.00085700303,-1.0753043806682558,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNdIrRh_gen_10197_relaxed.cif,-0.5556798,PrNdIrRh_gen_10197,8.0,0.0
MatterGen-base,formula_RbCuAu2I5_gen_6984_relaxed.cif,0.99789596,-0.3139879522813757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCuAu2I5_gen_6984_relaxed.cif,-0.528209,RbCuAu2I5_gen_6984,2.6666666666666665,1.3333333333333333
MatterGen-base,formula_Pr5Nd6Y2In3_gen_10399_relaxed.cif,-0.0003779605,-0.0091011198770605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Nd6Y2In3_gen_10399_relaxed.cif,-0.17686813,Pr5Nd6Y2In3_gen_10399,11.75,0.4330127018922193
MatterGen-base,formula_RbLiCu2F8_gen_9411_relaxed.cif,1.0006475,-1.216478479822516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbLiCu2F8_gen_9411_relaxed.cif,-2.1888273,RbLiCu2F8_gen_9411,2.3333333333333335,1.9720265943665387
MatterGen-base,formula_Rb2TmHg3F12_gen_2953_relaxed.cif,0.9991658,-0.5832303873205859,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2TmHg3F12_gen_2953_relaxed.cif,-2.6110413,Rb2TmHg3F12_gen_2953,3.0,1.7638342073763937
MatterGen-base,formula_Pr3Y5Ru2_gen_5863_relaxed.cif,-0.00027412176,-0.0253175224161857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Y5Ru2_gen_5863_relaxed.cif,-0.21866876,Pr3Y5Ru2_gen_5863,2.4,1.8547236990991407
MatterGen-base,formula_Pr6Te2PbSe3_gen_5179_relaxed.cif,0.0005683787,-9.236583209678273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr6Te2PbSe3_gen_5179_relaxed.cif,-1.6889906,Pr6Te2PbSe3_gen_5179,6.0,0.0
MatterGen-base,formula_Rb2Li2HgCl6_gen_6007_relaxed.cif,3.2760203e-05,-0.4771807270685413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Li2HgCl6_gen_6007_relaxed.cif,-1.8803916,Rb2Li2HgCl6_gen_6007,2.909090909090909,1.729663417312768
MatterGen-base,formula_Rb3Zn(Cd2Ag)2_gen_2412_relaxed.cif,-5.3800642e-05,-7.436750376184138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Zn(Cd2Ag)2_gen_2412_relaxed.cif,-0.10192916,Rb3Zn(Cd2Ag)2_gen_2412,6.8,1.6
MatterGen-base,formula_PrSmHoHg_gen_5239_relaxed.cif,-0.0013783611,-0.0154169374336693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrSmHoHg_gen_5239_relaxed.cif,-0.26968545,PrSmHoHg_gen_5239,7.0,3.3166247903554
MatterGen-base,formula_Rb2Cd2CuH5_gen_5533_relaxed.cif,0.996624,-3.626969633241216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2Cd2CuH5_gen_5533_relaxed.cif,-0.1612529,Rb2Cd2CuH5_gen_5533,2.4,2.3748684174075834
MatterGen-base,formula_Rb2LiInI6_gen_11567_relaxed.cif,0.9983853,-0.6661274965305028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2LiInI6_gen_11567_relaxed.cif,-1.1398164,Rb2LiInI6_gen_11567,4.8,3.919183588453085
MatterGen-base,formula_Pr5Mg2Ir3_gen_10707_relaxed.cif,-0.000492312,-0.3524658792713866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Mg2Ir3_gen_10707_relaxed.cif,-0.49809897,Pr5Mg2Ir3_gen_10707,3.4,2.1071307505705477
MatterGen-base,formula_PrY8_gen_960_relaxed.cif,-0.00079138577,-0.760054790025928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY8_gen_960_relaxed.cif,0.015074611,PrY8_gen_960,12.0,0.0
MatterGen-base,formula_RbZnAsAu_gen_1416_relaxed.cif,-0.0009056069,-4.842674404818972e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbZnAsAu_gen_1416_relaxed.cif,-0.35627005,RbZnAsAu_gen_1416,6.0,2.0
MatterGen-base,formula_Pr4PCSe2_gen_646_relaxed.cif,-6.482005e-07,-8.07025231114616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr4PCSe2_gen_646_relaxed.cif,-1.5208436,Pr4PCSe2_gen_646,5.25,0.82915619758885
MatterGen-base,formula_Rb3Bi2O5_gen_8894_relaxed.cif,0.99965894,-0.0794660949729306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3Bi2O5_gen_8894_relaxed.cif,-1.656692,Rb3Bi2O5_gen_8894,2.4,1.319090595827292
MatterGen-base,formula_PrEu2Mg_gen_7747_relaxed.cif,-0.00034140795,-4.978650565828625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrEu2Mg_gen_7747_relaxed.cif,-0.000729844,PrEu2Mg_gen_7747,10.0,2.0
MatterGen-base,formula_Rb3AuS2_gen_8721_relaxed.cif,0.9970275,-1.28580814941924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb3AuS2_gen_8721_relaxed.cif,-1.0670642,Rb3AuS2_gen_8721,3.6666666666666665,2.357022603955159
MatterGen-base,formula_Rb2CO4_gen_8789_relaxed.cif,0.00024956092,-1.651232937891423,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Rb2CO4_gen_8789_relaxed.cif,-1.6032634,Rb2CO4_gen_8789,2.5714285714285716,2.1946130708196026
MatterGen-base,formula_RbTl2GaI4_gen_5928_relaxed.cif,0.99799633,-0.6638272133605534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTl2GaI4_gen_5928_relaxed.cif,-0.9658958,RbTl2GaI4_gen_5928,4.25,2.1065374432940898
MatterGen-base,formula_RbTlBiSe3_gen_4626_relaxed.cif,0.99908876,-0.3329113009224047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbTlBiSe3_gen_4626_relaxed.cif,-0.7401279,RbTlBiSe3_gen_4626,3.8333333333333335,1.3437096247164249
MatterGen-base,formula_Pr5Ag_gen_3229_relaxed.cif,-0.00051712245,-0.0136064540464819,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr5Ag_gen_3229_relaxed.cif,-0.049713865,Pr5Ag_gen_3229,6.0,3.4641016151377544
MatterGen-base,formula_RbCaSnPbI6_gen_7881_relaxed.cif,0.99931335,-0.0291150692406142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbCaSnPbI6_gen_7881_relaxed.cif,-1.2028215,RbCaSnPbI6_gen_7881,3.3,1.7349351572897473
MatterGen-base,formula_Pr3Mn8Os_gen_8788_relaxed.cif,-0.002035156,-1.4161345442571724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Mn8Os_gen_8788_relaxed.cif,0.26480147,Pr3Mn8Os_gen_8788,7.166666666666667,4.159994658116228
MatterGen-base,formula_PrNiS_gen_9733_relaxed.cif,-0.0010883957,-0.1548271640251892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrNiS_gen_9733_relaxed.cif,-1.3044944,PrNiS_gen_9733,4.666666666666667,2.357022603955158
MatterGen-base,formula_RbHIBr2_gen_898_relaxed.cif,0.99758875,-0.1921874533257584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_RbHIBr2_gen_898_relaxed.cif,-1.0877022,RbHIBr2_gen_898,1.8,1.4000000000000001
MatterGen-base,formula_PrY2Au_gen_10363_relaxed.cif,-0.00064527243,-7.583897675982754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_PrY2Au_gen_10363_relaxed.cif,-0.44949806,PrY2Au_gen_10363,3.0,1.7320508075688772
MatterGen-base,formula_Sc(HRh)2_gen_3933_relaxed.cif,-0.000913579,-8.925378684771955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Sc(HRh)2_gen_3933_relaxed.cif,-0.6071619,Sc(HRh)2_gen_3933,2.0,1.2649110640673518
MatterGen-base,formula_Pr3Y4Tm_gen_2541_relaxed.cif,-0.0010023229,-0.3519150042369804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mattergen_base/relaxed/gpu2_part2/formula_Pr3Y4Tm_gen_2541_relaxed.cif,0.017983899,Pr3Y4Tm_gen_2541,12.0,0.0
MatterGen-mp20-base,EuDy(Cu3Sn2)2_relaxed.cif,-0.0004683137,-0.831442832807806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuDy(Cu3Sn2)2_relaxed.cif,-0.30662507,EuDy(Cu3Sn2)2,5.333333333333333,2.3213980461973533
MatterGen-mp20-base,FePb2O2F5_relaxed.cif,-0.00016297773,-2.686259480766489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FePb2O2F5_relaxed.cif,-2.252898,FePb2O2F5,2.6,2.244994432064365
MatterGen-mp20-base,Ga4S7_relaxed.cif,0.9996437,-0.3263585906464374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga4S7_relaxed.cif,-0.9736619,Ga4S7,2.909090909090909,0.9958591954639383
MatterGen-mp20-base,Fe2SnO5_relaxed.cif,0.99884295,-0.1777717741455358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2SnO5_relaxed.cif,-1.8331672,Fe2SnO5,3.9375,1.0288798520721456
MatterGen-mp20-base,Fe4Ni4As3N_relaxed.cif,-0.00081126764,-0.1604154950340254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe4Ni4As3N_relaxed.cif,-0.17022114,Fe4Ni4As3N,3.6666666666666665,2.211083193570267
MatterGen-mp20-base,Hf3Ga4_relaxed.cif,-0.00071156025,-8.373221399203153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Ga4_relaxed.cif,-0.50050896,Hf3Ga4,4.571428571428571,2.718042512920064
MatterGen-mp20-base,GdBi2WO8_relaxed.cif,0.998783,-7.147639716951115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdBi2WO8_relaxed.cif,-2.245537,GdBi2WO8,2.8333333333333335,1.7716909687891083
MatterGen-mp20-base,FeNi2P7_relaxed.cif,0.0009319894,-0.1346127610266128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeNi2P7_relaxed.cif,-0.2864739,FeNi2P7,4.4,0.7999999999999999
MatterGen-mp20-base,Hf3Co2As3_relaxed.cif,2.3081899e-05,-1.3692325909208547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Co2As3_relaxed.cif,-0.82619524,Hf3Co2As3,4.5,1.5
MatterGen-mp20-base,Gd2Ga3Cu_relaxed.cif,-0.0005651489,-0.1001921265328773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Ga3Cu_relaxed.cif,-0.5677554,Gd2Ga3Cu,5.666666666666667,2.357022603955158
MatterGen-mp20-base,Fe5CoO8_relaxed.cif,0.103610285,-3.263183159976636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe5CoO8_relaxed.cif,-1.6768067,Fe5CoO8,3.4285714285714284,1.6781914463529617
MatterGen-mp20-base,EuMg4Zn3Ge4_relaxed.cif,-0.0014558956,-0.0364488019086011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuMg4Zn3Ge4_relaxed.cif,-0.27616775,EuMg4Zn3Ge4,7.916666666666667,3.7295740001000413
MatterGen-mp20-base,Eu2SbPd6S_relaxed.cif,-0.00097007677,-0.0680331552143927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2SbPd6S_relaxed.cif,-0.81860816,Eu2SbPd6S,5.2,4.069397989875161
MatterGen-mp20-base,Ge5Rh6_relaxed.cif,-0.0002782941,-1.982355878207404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge5Rh6_relaxed.cif,-0.4065894,Ge5Rh6,8.0,3.1908961408698624
MatterGen-mp20-base,Fe3Sn5P8_relaxed.cif,0.0017483607,-0.0329193786076078,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Sn5P8_relaxed.cif,-0.23237759,Fe3Sn5P8,3.75,1.0897247358851685
MatterGen-mp20-base,ErSc(BIr)7_relaxed.cif,0.00013325736,-3.4382277705219644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErSc(BIr)7_relaxed.cif,-0.5543034,ErSc(BIr)7,4.375,1.6153559979150107
MatterGen-mp20-base,GdGa3Co_relaxed.cif,-0.00042369217,-0.0289832694753695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdGa3Co_relaxed.cif,-0.51611036,GdGa3Co,4.4,4.029888335921977
MatterGen-mp20-base,Hf2NiSb5_relaxed.cif,-0.0007275976,-1.0387132991532817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2NiSb5_relaxed.cif,-0.32089084,Hf2NiSb5,6.125,2.8476964374736293
MatterGen-mp20-base,Hf4FeSi5_relaxed.cif,0.000117853284,-0.0441755684965285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4FeSi5_relaxed.cif,-0.75631905,Hf4FeSi5,5.1,2.4677925358506134
MatterGen-mp20-base,Er2ZrSe3O2_relaxed.cif,1.0014998,-0.3532930154522691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2ZrSe3O2_relaxed.cif,-2.686396,Er2ZrSe3O2,3.25,1.1989578808281798
MatterGen-mp20-base,FeCoSb_relaxed.cif,-0.0006313734,-7.285552028300957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeCoSb_relaxed.cif,0.02065283,FeCoSb,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Gd3Ru2_relaxed.cif,-0.00040676445,-8.873500266056428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Ru2_relaxed.cif,-0.30043066,Gd3Ru2,4.0,0.8944271909999159
MatterGen-mp20-base,Gd2PBr2_relaxed.cif,-0.0025393255,-1.4113937698919328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2PBr2_relaxed.cif,-2.0175009,Gd2PBr2,4.8,1.469693845669907
MatterGen-mp20-base,Er3Tm2Sb3_relaxed.cif,-0.0006163083,-0.042389742259071,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Tm2Sb3_relaxed.cif,-0.92296505,Er3Tm2Sb3,6.0,1.3228756555322954
MatterGen-mp20-base,Hf2Si9Mo5_relaxed.cif,0.00013998151,-0.9946637761160644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Si9Mo5_relaxed.cif,-0.47774917,Hf2Si9Mo5,6.0625,1.2975337182516684
MatterGen-mp20-base,EuSbPd2_relaxed.cif,-0.0011500008,-1.255712289090002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuSbPd2_relaxed.cif,-0.49088275,EuSbPd2,8.0,0.0
MatterGen-mp20-base,Ge9Rh10_relaxed.cif,0.00071108714,-8.44590992761474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge9Rh10_relaxed.cif,-0.4708843,Ge9Rh10,5.473684210526316,0.9385555000066846
MatterGen-mp20-base,ErNiB2_relaxed.cif,-0.0016575567,-9.501689905859757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErNiB2_relaxed.cif,-0.5617924,ErNiB2,4.5,1.5
MatterGen-mp20-base,GaCo6Ge5_relaxed.cif,0.0001260154,-1.626035868621006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaCo6Ge5_relaxed.cif,-0.21898505,GaCo6Ge5,6.0,0.5773502691896257
MatterGen-mp20-base,EuCdIn2_relaxed.cif,-0.0018967539,-0.8912987438975926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCdIn2_relaxed.cif,-0.33252004,EuCdIn2,8.0,0.0
MatterGen-mp20-base,ErAg3HgBiTe6_relaxed.cif,-0.019047186,-0.626367720313554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErAg3HgBiTe6_relaxed.cif,-0.56653166,ErAg3HgBiTe6,3.9166666666666665,1.1873172373979173
MatterGen-mp20-base,ErGa3Rh4_relaxed.cif,-0.0008549467,-4.6691534765996414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErGa3Rh4_relaxed.cif,-0.7856796,ErGa3Rh4,9.0,1.7320508075688772
MatterGen-mp20-base,Gd(AsO4)2_relaxed.cif,0.999508,-0.6297609001450185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd(AsO4)2_relaxed.cif,-2.0146358,Gd(AsO4)2,2.1818181818181817,2.16661368869327
MatterGen-mp20-base,HPd2O_relaxed.cif,-0.0019834973,-4.014806805902261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/HPd2O_relaxed.cif,-0.4723912,HPd2O,4.0,1.224744871391589
MatterGen-mp20-base,Er5Bi3_relaxed.cif,-0.001762148,-0.011293725293639,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er5Bi3_relaxed.cif,-0.64259684,Er5Bi3,7.25,2.436698586202241
MatterGen-mp20-base,GdHgAu2_relaxed.cif,-0.0008986369,-0.2724059327170186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdHgAu2_relaxed.cif,-0.61551714,GdHgAu2,8.0,0.0
MatterGen-mp20-base,EuMg_relaxed.cif,-0.00065102056,-5.8611630068252926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuMg_relaxed.cif,0.0025932193,EuMg,8.0,0.0
MatterGen-mp20-base,GaCuS2_relaxed.cif,0.9969014,-1.3852548343410204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaCuS2_relaxed.cif,-0.8255651,GaCuS2,4.0,0.0
MatterGen-mp20-base,FeCo5P3_relaxed.cif,-0.0006430298,-1.002332438880335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeCo5P3_relaxed.cif,-0.4748032,FeCo5P3,4.444444444444445,1.640535895581489
MatterGen-mp20-base,H4NO_relaxed.cif,0.99761426,-1.1598160355794878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H4NO_relaxed.cif,-0.5418524,H4NO,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,GaPbOF3_relaxed.cif,1.0001807,-0.852451798618954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaPbOF3_relaxed.cif,-2.5848358,GaPbOF3,1.9166666666666667,1.4409680388158819
MatterGen-mp20-base,ErGe2_relaxed.cif,-0.00077972934,-0.7536790689478615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErGe2_relaxed.cif,-0.57997787,ErGe2,4.0,1.4142135623730951
MatterGen-mp20-base,GdCu5_relaxed.cif,0.00034208223,-5.657462411817556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdCu5_relaxed.cif,-0.15501198,GdCu5,7.0,1.0
MatterGen-mp20-base,Gd2AlSiGe2_relaxed.cif,-0.00032557175,3.3459138456852567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2AlSiGe2_relaxed.cif,-0.6704856,Gd2AlSiGe2,6.0,4.242640687119285
MatterGen-mp20-base,GaFe_relaxed.cif,-0.00086382776,6.122343599460568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaFe_relaxed.cif,-0.13826787,GaFe,9.0,0.0
MatterGen-mp20-base,Gd2TmCoHC4_relaxed.cif,0.0004173331,-0.2932160369688145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2TmCoHC4_relaxed.cif,-0.3284896,Gd2TmCoHC4,3.7777777777777777,2.4393887111222385
MatterGen-mp20-base,Hf2Re7Os_relaxed.cif,-0.0016792305,-0.0328294308242959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Re7Os_relaxed.cif,-0.22565001,Hf2Re7Os,10.2,1.6
MatterGen-mp20-base,Er5GaGe3_relaxed.cif,-0.0005084425,-0.0286758346984892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er5GaGe3_relaxed.cif,-0.82316864,Er5GaGe3,7.111111111111111,0.8748897637790901
MatterGen-mp20-base,Hf3Ga2Pd7_relaxed.cif,-0.00089529157,-1.0686946778732517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Ga2Pd7_relaxed.cif,-0.79953325,Hf3Ga2Pd7,9.333333333333334,1.4907119849998596
MatterGen-mp20-base,ErMn3O8_relaxed.cif,0.002305299,-2.457383901308398e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMn3O8_relaxed.cif,-2.123908,ErMn3O8,3.5,1.8929694486000912
MatterGen-mp20-base,GdErTa2O8_relaxed.cif,1.0002241,-0.5531105009724359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdErTa2O8_relaxed.cif,-3.6814418,GdErTa2O8,2.1666666666666665,1.6749792701868151
MatterGen-mp20-base,EuF2_relaxed.cif,5.602464e-05,-7.90130489470621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuF2_relaxed.cif,-4.0913777,EuF2,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Hf4Ge3N5_relaxed.cif,-2.0068139e-05,-2.90776465495396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4Ge3N5_relaxed.cif,-1.2862197,Hf4Ge3N5,3.5833333333333335,1.552328000849763
MatterGen-mp20-base,FeCuSe2_relaxed.cif,-0.0010286719,-1.2433073012443192e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeCuSe2_relaxed.cif,-0.00990963,FeCuSe2,7.0,1.0
MatterGen-mp20-base,Ga(Si2Mo)2_relaxed.cif,0.00082562864,-0.0768375775560902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga(Si2Mo)2_relaxed.cif,-0.26920506,Ga(Si2Mo)2,9.142857142857142,1.124858267715973
MatterGen-mp20-base,ErNi4_relaxed.cif,-7.413328e-05,-1.651360761609767e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErNi4_relaxed.cif,-0.32726085,ErNi4,6.8,4.621688003316537
MatterGen-mp20-base,Er4Ga4Co3Ge_relaxed.cif,-0.0006842613,-0.0602591969445324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4Ga4Co3Ge_relaxed.cif,-0.5722857,Er4Ga4Co3Ge,5.333333333333333,2.0138409955990957
MatterGen-mp20-base,GdPd6_relaxed.cif,0.00019140914,-5.9203298915965177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdPd6_relaxed.cif,-0.47362006,GdPd6,8.571428571428571,1.9166296949998198
MatterGen-mp20-base,Er3TeO4_relaxed.cif,1.0004878,-3.332834373746432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3TeO4_relaxed.cif,-3.4824328,Er3TeO4,5.5,5.809475019311125
MatterGen-mp20-base,GdDyMoHO8_relaxed.cif,0.99745846,-0.1466436964800958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdDyMoHO8_relaxed.cif,-2.4155476,GdDyMoHO8,2.3333333333333335,2.173067468400883
MatterGen-mp20-base,Er3CuGe3_relaxed.cif,-0.0012531765,-1.1985569718360172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3CuGe3_relaxed.cif,-0.78545403,Er3CuGe3,6.428571428571429,2.381904571504724
MatterGen-mp20-base,Hf2CrRu_relaxed.cif,-0.0007202588,-3.718777230701445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2CrRu_relaxed.cif,-0.3793592,Hf2CrRu,8.0,0.0
MatterGen-mp20-base,Eu2Al2GaSi2Sn_relaxed.cif,0.00082546845,-5.8944035876753927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Al2GaSi2Sn_relaxed.cif,-0.4742246,Eu2Al2GaSi2Sn,4.25,1.0897247358851685
MatterGen-mp20-base,Fe2B4Ru3Rh11_relaxed.cif,-0.0011563972,-0.0219434046856784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2B4Ru3Rh11_relaxed.cif,-0.17770985,Fe2B4Ru3Rh11,3.5,2.4186773244895647
MatterGen-mp20-base,Hf2ScAl4Fe3Co2_relaxed.cif,-0.00023123622,-0.025882291178547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2ScAl4Fe3Co2_relaxed.cif,-0.47991395,Hf2ScAl4Fe3Co2,6.166666666666667,1.7716909687891083
MatterGen-mp20-base,EuTl3_relaxed.cif,-0.0013037883,-1.189750011831701,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuTl3_relaxed.cif,-0.26228482,EuTl3,10.0,0.0
MatterGen-mp20-base,Hf2Al_relaxed.cif,-0.0003419444,-1.01720511288214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Al_relaxed.cif,-0.27939287,Hf2Al,8.0,4.242640687119285
MatterGen-mp20-base,EuZrZn2O5_relaxed.cif,0.00061389804,-1.1470701197954982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuZrZn2O5_relaxed.cif,-2.728665,EuZrZn2O5,3.6666666666666665,1.3333333333333333
MatterGen-mp20-base,FeGe2O5_relaxed.cif,0.9980817,-0.6235759861806236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeGe2O5_relaxed.cif,-1.8890134,FeGe2O5,2.25,1.0897247358851685
MatterGen-mp20-base,Ga2Cu4Te5_relaxed.cif,0.018504802,-0.0278816275081651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2Cu4Te5_relaxed.cif,-0.26912022,Ga2Cu4Te5,4.7272727272727275,0.616575453011388
MatterGen-mp20-base,GdB3Rh2_relaxed.cif,-0.0006701164,-0.2488495800831609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdB3Rh2_relaxed.cif,-0.65617704,GdB3Rh2,4.333333333333333,4.6785562825394
MatterGen-mp20-base,Er3MnC6_relaxed.cif,9.248033e-05,-0.0173183408546329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3MnC6_relaxed.cif,-0.26676774,Er3MnC6,3.1,2.50798724079689
MatterGen-mp20-base,FeSbO3_relaxed.cif,1.0001774,-0.8449846150364342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeSbO3_relaxed.cif,-1.7113333,FeSbO3,3.0,1.0954451150103321
MatterGen-mp20-base,Gd2Ni7B3_relaxed.cif,-0.0018618368,-2.799650014703078,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Ni7B3_relaxed.cif,-0.49749723,Gd2Ni7B3,4.416666666666667,4.517712056143266
MatterGen-mp20-base,EuAgSn_relaxed.cif,4.9814582e-05,-2.067324194229575,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuAgSn_relaxed.cif,-0.5380496,EuAgSn,6.666666666666667,5.185449728701348
MatterGen-mp20-base,Ga2(GeIr)3_relaxed.cif,0.00095234066,-0.0569753014655241,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2(GeIr)3_relaxed.cif,-0.3587345,Ga2(GeIr)3,4.25,1.479019945774904
MatterGen-mp20-base,Gd2AlSi_relaxed.cif,0.00017843395,-0.0866822225894151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2AlSi_relaxed.cif,-0.6236379,Gd2AlSi,4.5,2.5
MatterGen-mp20-base,GdIr5_relaxed.cif,-0.00026416034,-1.4876664704803602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdIr5_relaxed.cif,-0.3362698,GdIr5,7.0,1.0
MatterGen-mp20-base,GaTe(MoSe2)4_relaxed.cif,0.9985256,-0.0185817040084277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaTe(MoSe2)4_relaxed.cif,-0.82301795,GaTe(MoSe2)4,4.142857142857143,1.2453996981544782
MatterGen-mp20-base,H3Se3O10_relaxed.cif,0.9994992,-1.6644620499635705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H3Se3O10_relaxed.cif,-1.0514877,H3Se3O10,1.75,1.0307764064044151
MatterGen-mp20-base,EuSi3_relaxed.cif,-0.00043135136,-0.3133598596772233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuSi3_relaxed.cif,-0.31745037,EuSi3,5.5,3.774917217635375
MatterGen-mp20-base,GdDy5Sb2O_relaxed.cif,-0.00090686604,-0.5533520055113021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdDy5Sb2O_relaxed.cif,-1.3763652,GdDy5Sb2O,6.555555555555555,4.991350543381379
MatterGen-mp20-base,ErGa5Ir_relaxed.cif,-0.00026864558,-0.1035029392419908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErGa5Ir_relaxed.cif,-0.53244555,ErGa5Ir,6.285714285714286,2.373321103690879
MatterGen-mp20-base,Eu3(In2H)2_relaxed.cif,-0.0011991598,-0.4170700295346734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3(In2H)2_relaxed.cif,-0.5560843,Eu3(In2H)2,3.0,1.4907119849998598
MatterGen-mp20-base,Er3O5_relaxed.cif,1.0005392,-2.195001013529917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3O5_relaxed.cif,-3.7294326,Er3O5,4.875,1.2686114456365274
MatterGen-mp20-base,ErZn3_relaxed.cif,-0.0018060468,-8.27032996224477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErZn3_relaxed.cif,-0.3089274,ErZn3,8.0,0.0
MatterGen-mp20-base,GdFeGe_relaxed.cif,-0.00093939155,-0.0450910124456273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdFeGe_relaxed.cif,-0.54104346,GdFeGe,6.0,4.242640687119285
MatterGen-mp20-base,H3W2C_relaxed.cif,-0.0007615462,-0.1972090263195672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H3W2C_relaxed.cif,-0.05210641,H3W2C,4.833333333333333,1.7716909687891083
MatterGen-mp20-base,GdSb3_relaxed.cif,-0.0015556775,-1.024154480909078,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdSb3_relaxed.cif,-0.4191567,GdSb3,4.0,0.0
MatterGen-mp20-base,Hf2SO3_relaxed.cif,0.9987521,-1.5636088560096304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2SO3_relaxed.cif,-3.540973,Hf2SO3,5.333333333333333,3.2489314482696545
MatterGen-mp20-base,ErMg2Au5_relaxed.cif,0.00045697019,-0.4324747496914412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMg2Au5_relaxed.cif,-0.6689826,ErMg2Au5,9.0,1.7320508075688772
MatterGen-mp20-base,Eu2Ge3_relaxed.cif,-0.00014959648,-0.1542585775182572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Ge3_relaxed.cif,-0.6502501,Eu2Ge3,4.8,1.469693845669907
MatterGen-mp20-base,Gd4CCl4_relaxed.cif,0.0001883693,-1.299761767253348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd4CCl4_relaxed.cif,-1.8847582,Gd4CCl4,3.3333333333333335,1.7638342073763937
MatterGen-mp20-base,EuIn2_relaxed.cif,-0.0011926778,-8.702313198683524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuIn2_relaxed.cif,-0.46638212,EuIn2,6.666666666666667,3.7712361663282534
MatterGen-mp20-base,Eu3In6Ge3Au_relaxed.cif,0.0009774119,-5.405748731961121e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3In6Ge3Au_relaxed.cif,-0.41025302,Eu3In6Ge3Au,4.076923076923077,1.4915938022819475
MatterGen-mp20-base,Hf3Mn4Al3_relaxed.cif,-0.001372546,-0.6852682943975003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Mn4Al3_relaxed.cif,-0.24998948,Hf3Mn4Al3,7.5,1.3601470508735443
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MatterGen-mp20-base,Er3Si11Mo6_relaxed.cif,6.7554414e-05,-0.854349798115524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Si11Mo6_relaxed.cif,-0.55078936,Er3Si11Mo6,5.75,1.7853571071357126
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MatterGen-mp20-base,Eu2Dy2Fe3CoSi4_relaxed.cif,-5.2556396e-05,-8.83646466859993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Dy2Fe3CoSi4_relaxed.cif,-0.49565405,Eu2Dy2Fe3CoSi4,5.833333333333333,2.967415635794143
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MatterGen-mp20-base,GdBPt3_relaxed.cif,-0.0014954805,-1.037802401007657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdBPt3_relaxed.cif,-0.8455986,GdBPt3,3.8,4.621688003316537
MatterGen-mp20-base,Gd3Tl_relaxed.cif,-0.00033840165,-1.0225672404750017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Tl_relaxed.cif,-0.09159677,Gd3Tl,8.5,0.8660254037844386
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MatterGen-mp20-base,ErCN2_relaxed.cif,1.0010964,-3.46033596498123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCN2_relaxed.cif,-1.0974294,ErCN2,2.625,2.2878756522153907
MatterGen-mp20-base,EuDyCd2_relaxed.cif,-0.0007341206,-6.12169085881635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuDyCd2_relaxed.cif,-0.33430457,EuDyCd2,8.0,0.0
MatterGen-mp20-base,Er2Sc(BO2)3_relaxed.cif,1.0011377,-0.0533171229650989,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2Sc(BO2)3_relaxed.cif,-2.8021395,Er2Sc(BO2)3,2.5,2.0615528128088303
MatterGen-mp20-base,Fe4C_relaxed.cif,-0.0002780147,-8.21637522051597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe4C_relaxed.cif,0.117676854,Fe4C,3.2,2.4000000000000004
MatterGen-mp20-base,Er2Sn2Pt3_relaxed.cif,0.00050678477,-0.040060817987014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2Sn2Pt3_relaxed.cif,-1.008031,Er2Sn2Pt3,5.571428571428571,2.381904571504724
MatterGen-mp20-base,Hf4FeSb_relaxed.cif,-0.00048770756,-1.8706381456088248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4FeSb_relaxed.cif,-0.40630972,Hf4FeSb,3.3333333333333335,2.2852182001336816
MatterGen-mp20-base,Hf3Si2Ni7_relaxed.cif,0.00027823448,-1.1043257657558765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Si2Ni7_relaxed.cif,-0.5215792,Hf3Si2Ni7,12.0,0.0
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MatterGen-mp20-base,Eu4CdSn5Au2_relaxed.cif,0.00070748106,-2.0352865638951743,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu4CdSn5Au2_relaxed.cif,-0.661834,Eu4CdSn5Au2,5.583333333333333,3.3281209246193093
MatterGen-mp20-base,ErMgSi_relaxed.cif,-0.0015965104,-1.401166604636164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMgSi_relaxed.cif,-0.55522525,ErMgSi,3.0,2.160246899469287
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MatterGen-mp20-base,GdYAg2_relaxed.cif,0.00015137345,-1.0672538177934113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdYAg2_relaxed.cif,-0.3063599,GdYAg2,8.0,0.0
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MatterGen-mp20-base,GeBi2Te2S_relaxed.cif,0.0046069846,-1.4141066083872913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GeBi2Te2S_relaxed.cif,-0.3286969,GeBi2Te2S,4.333333333333333,1.699673171197595
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MatterGen-mp20-base,Fe4O5F_relaxed.cif,0.9993409,-0.108483066706293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe4O5F_relaxed.cif,-1.9082547,Fe4O5F,3.7,1.2688577540449522
MatterGen-mp20-base,ErMg7_relaxed.cif,-0.00012402982,-4.519730324788227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMg7_relaxed.cif,-0.02425085,ErMg7,12.0,0.0
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MatterGen-mp20-base,Er3MnFeSi4_relaxed.cif,-0.0007407367,-0.0625666355575194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3MnFeSi4_relaxed.cif,-0.6715394,Er3MnFeSi4,5.0,2.4037008503093262
MatterGen-mp20-base,Hf2CoC_relaxed.cif,-0.001259882,-0.0788378383654312,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2CoC_relaxed.cif,-0.5242488,Hf2CoC,3.25,0.4330127018922193
MatterGen-mp20-base,Er7(CoSn)2_relaxed.cif,-0.00028835982,-4.71740889909841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er7(CoSn)2_relaxed.cif,-0.44246626,Er7(CoSn)2,2.3636363636363638,1.2984415324623364
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MatterGen-mp20-base,EuNbWO8_relaxed.cif,0.0009498559,-0.1859000114269795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuNbWO8_relaxed.cif,-2.4021738,EuNbWO8,2.272727272727273,1.4200453956193917
MatterGen-mp20-base,GaH5(NF2)2_relaxed.cif,1.0011703,-0.3171233454330963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaH5(NF2)2_relaxed.cif,-1.4610603,GaH5(NF2)2,1.8333333333333333,0.9860132971832695
MatterGen-mp20-base,GdDyRh2_relaxed.cif,-0.0013252646,-7.038260168830143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdDyRh2_relaxed.cif,-0.87335515,GdDyRh2,8.0,0.0
MatterGen-mp20-base,ErFe3S8_relaxed.cif,0.0024220422,-0.5913043157583999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErFe3S8_relaxed.cif,-0.926661,ErFe3S8,3.5,1.8027756377319946
MatterGen-mp20-base,Hf2SN_relaxed.cif,0.99584544,3.4309349420114215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2SN_relaxed.cif,-1.8055409,Hf2SN,4.0,1.8708286933869707
MatterGen-mp20-base,Ge6BIr2OsRh8_relaxed.cif,0.00048401952,-0.5022590520684853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge6BIr2OsRh8_relaxed.cif,-0.3677609,Ge6BIr2OsRh8,4.888888888888889,2.306726610225188
MatterGen-mp20-base,Gd7CuSe8_relaxed.cif,-0.00023020059,-7.12986644464248e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd7CuSe8_relaxed.cif,-2.0466852,Gd7CuSe8,5.1875,1.7399263633843818
MatterGen-mp20-base,Er3B7Rh10_relaxed.cif,-0.0010083988,-1.2193885722386446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3B7Rh10_relaxed.cif,-0.64692247,Er3B7Rh10,3.5,3.138470965295043
MatterGen-mp20-base,Eu3SiSnBi_relaxed.cif,-6.057322e-05,-0.0650516984218452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3SiSnBi_relaxed.cif,-0.800974,Eu3SiSnBi,4.5,1.8027756377319946
MatterGen-mp20-base,Fe7Co5B2_relaxed.cif,-0.0016814731,-1.873985939941635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe7Co5B2_relaxed.cif,-0.04166843,Fe7Co5B2,3.0714285714285716,1.3868919884962572
MatterGen-mp20-base,Er4Co11B5_relaxed.cif,-0.0020733625,-0.020854138498294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4Co11B5_relaxed.cif,-0.4362085,Er4Co11B5,3.7,2.511971337416094
MatterGen-mp20-base,GdHoGeIr_relaxed.cif,-0.00033843145,-1.5771571796461834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdHoGeIr_relaxed.cif,-0.90590334,GdHoGeIr,5.0,0.7071067811865476
MatterGen-mp20-base,Hf2Si3Ge2_relaxed.cif,-0.00047634542,-2.9178487693273825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Si3Ge2_relaxed.cif,-0.33935958,Hf2Si3Ge2,6.857142857142857,1.2453996981544782
MatterGen-mp20-base,Ga9Rh7_relaxed.cif,-0.00082788616,-0.4606468697116668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga9Rh7_relaxed.cif,-0.6112889,Ga9Rh7,6.375,1.2183492931011204
MatterGen-mp20-base,ErTl2Ag_relaxed.cif,0.00028711557,-7.074260025127622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErTl2Ag_relaxed.cif,-0.21816659,ErTl2Ag,12.0,0.0
MatterGen-mp20-base,Fe2Sn_relaxed.cif,-0.00018405542,-1.1922849947648006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2Sn_relaxed.cif,0.092434496,Fe2Sn,8.75,3.112474899497183
MatterGen-mp20-base,Hf2ScAl3Ni2_relaxed.cif,-0.00020262599,-7.733890044765119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2ScAl3Ni2_relaxed.cif,-0.5543883,Hf2ScAl3Ni2,7.0,3.3166247903554
MatterGen-mp20-base,Ga2CoRh_relaxed.cif,-0.00046722963,-8.67741574141473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2CoRh_relaxed.cif,-0.49632525,Ga2CoRh,8.0,0.0
MatterGen-mp20-base,Gd4Co4Sn3_relaxed.cif,-0.00028873235,-1.6320391428389498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd4Co4Sn3_relaxed.cif,-0.42940632,Gd4Co4Sn3,3.4545454545454546,0.9875254992000196
MatterGen-mp20-base,Fe2(GeIr)5_relaxed.cif,0.00056944415,-0.0152287099163043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2(GeIr)5_relaxed.cif,-0.1042969,Fe2(GeIr)5,6.166666666666667,1.2133516482134197
MatterGen-mp20-base,Eu(FeP)2_relaxed.cif,-0.00084871054,-1.9479942167364725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu(FeP)2_relaxed.cif,-0.86462104,Eu(FeP)2,6.4,4.800000000000001
MatterGen-mp20-base,GdTl2SeBr2_relaxed.cif,1.001114,-0.6154159785493424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdTl2SeBr2_relaxed.cif,-1.4901716,GdTl2SeBr2,4.666666666666667,0.9428090415820634
MatterGen-mp20-base,ErH2O3_relaxed.cif,0.99904656,-1.264380431612808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErH2O3_relaxed.cif,-2.3125954,ErH2O3,2.0833333333333335,1.7539637649874324
MatterGen-mp20-base,ErAs2Pd3_relaxed.cif,-0.0003458634,-1.2039741524652463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErAs2Pd3_relaxed.cif,-0.75964296,ErAs2Pd3,8.0,2.0
MatterGen-mp20-base,GaCu2GeSe4_relaxed.cif,-0.0012681521,-1.73434463170045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaCu2GeSe4_relaxed.cif,-0.10102269,GaCu2GeSe4,5.75,0.4330127018922193
MatterGen-mp20-base,Fe4B2N_relaxed.cif,-0.0022662058,-0.1690993673345103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe4B2N_relaxed.cif,-0.34686607,Fe4B2N,3.7142857142857144,1.9059520091609048
MatterGen-mp20-base,Ga4Te2Se5Br_relaxed.cif,0.99693346,-0.3366420090009144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga4Te2Se5Br_relaxed.cif,-0.7297708,Ga4Te2Se5Br,2.3333333333333335,0.74535599249993
MatterGen-mp20-base,Hf5Ni3Sn_relaxed.cif,2.4292618e-05,-0.657582329738221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf5Ni3Sn_relaxed.cif,-0.4424284,Hf5Ni3Sn,3.5555555555555554,1.7069212773041353
MatterGen-mp20-base,GdMnB_relaxed.cif,-0.001800999,-0.0390191479732308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdMnB_relaxed.cif,-0.34993663,GdMnB,4.083333333333333,0.9537935951882998
MatterGen-mp20-base,Ge11Rh9_relaxed.cif,0.00044977292,-6.23441552655997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge11Rh9_relaxed.cif,-0.45888227,Ge11Rh9,8.0,0.0
MatterGen-mp20-base,ErMn3_relaxed.cif,-0.0025537089,-0.493323766383153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMn3_relaxed.cif,-0.0050156116,ErMn3,4.833333333333333,2.034425935955617
MatterGen-mp20-base,HSe3F14_relaxed.cif,1.000604,-3.98682363147104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/HSe3F14_relaxed.cif,-2.0421302,HSe3F14,1.5,1.118033988749895
MatterGen-mp20-base,GePbSe3_relaxed.cif,0.99629724,-0.1087424289297801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GePbSe3_relaxed.cif,-0.28009364,GePbSe3,3.6,1.2000000000000002
MatterGen-mp20-base,Hf2Si2Os5_relaxed.cif,-0.000893414,-9.303936381541704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Si2Os5_relaxed.cif,-0.5399675,Hf2Si2Os5,6.444444444444445,5.123174170399335
MatterGen-mp20-base,Hf3ZrTe4C_relaxed.cif,-0.0008772984,-0.0544486516771973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3ZrTe4C_relaxed.cif,-1.0394481,Hf3ZrTe4C,4.666666666666667,1.4907119849998598
MatterGen-mp20-base,Ga2Te2HO6_relaxed.cif,1.0072075,-0.4928947540903123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2Te2HO6_relaxed.cif,-1.7295018,Ga2Te2HO6,2.0,1.044465935734187
MatterGen-mp20-base,ErGaCuTe3S_relaxed.cif,0.9998175,-0.0484616855317412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErGaCuTe3S_relaxed.cif,-0.94810355,ErGaCuTe3S,1.7142857142857142,0.880630571852711
MatterGen-mp20-base,Er3HfSe5_relaxed.cif,0.99462974,-1.261017803264462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3HfSe5_relaxed.cif,-1.8960109,Er3HfSe5,5.333333333333333,1.247219128924647
MatterGen-mp20-base,Er2Sc2Re5Os_relaxed.cif,-0.00027037784,-0.0448054562151505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2Sc2Re5Os_relaxed.cif,-0.24722685,Er2Sc2Re5Os,4.4,1.8
MatterGen-mp20-base,Eu2Ag4As3_relaxed.cif,-0.00024932623,-0.5436489422113723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Ag4As3_relaxed.cif,-0.53328085,Eu2Ag4As3,4.555555555555555,1.9499920860871383
MatterGen-mp20-base,FePb(WO4)2_relaxed.cif,0.99937236,-0.9691457016348808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FePb(WO4)2_relaxed.cif,-1.9658519,FePb(WO4)2,2.5,1.118033988749895
MatterGen-mp20-base,Hf3Sb7_relaxed.cif,-0.0011124834,-0.5164650080532989,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Sb7_relaxed.cif,-0.37159497,Hf3Sb7,4.8,1.469693845669907
MatterGen-mp20-base,Er2Si2Ni_relaxed.cif,-0.00039117038,-0.0441142029785718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2Si2Ni_relaxed.cif,-0.7790402,Er2Si2Ni,5.0,2.1908902300206643
MatterGen-mp20-base,GdCd2Pd_relaxed.cif,2.7179718e-05,-1.1175110803359738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdCd2Pd_relaxed.cif,-0.55231667,GdCd2Pd,7.0,1.7320508075688772
MatterGen-mp20-base,Gd3DySb2_relaxed.cif,-0.0010791682,-6.413641838966252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3DySb2_relaxed.cif,-0.908785,Gd3DySb2,7.333333333333333,1.699673171197595
MatterGen-mp20-base,GdTl3_relaxed.cif,-0.0001459606,-0.0348157921602261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdTl3_relaxed.cif,-0.2652654,GdTl3,12.0,0.0
MatterGen-mp20-base,Eu5NiHgAs6_relaxed.cif,-0.00036459416,-0.9879496075450392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu5NiHgAs6_relaxed.cif,-0.9703498,Eu5NiHgAs6,5.538461538461538,2.845114155216451
MatterGen-mp20-base,EuCdPd2_relaxed.cif,-0.0004886128,-0.9060798806189267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCdPd2_relaxed.cif,-0.3051068,EuCdPd2,8.0,0.0
MatterGen-mp20-base,EuCd3Ge2_relaxed.cif,-0.001983352,-1.1708970957920122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCd3Ge2_relaxed.cif,-0.24410908,EuCd3Ge2,5.0,4.08248290463863
MatterGen-mp20-base,Er7Ge9_relaxed.cif,-0.0011206046,-0.0652812660468851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er7Ge9_relaxed.cif,-0.7882116,Er7Ge9,5.3125,1.8614090764794289
MatterGen-mp20-base,Ga2Te_relaxed.cif,0.996766,-1.9415569897823104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2Te_relaxed.cif,-0.35768518,Ga2Te,3.6666666666666665,0.4714045207910317
MatterGen-mp20-base,Hf3VS6_relaxed.cif,3.9886683e-05,-6.813776841610879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3VS6_relaxed.cif,-1.8074565,Hf3VS6,4.8,1.1224972160321824
MatterGen-mp20-base,Gd(AlNi)4_relaxed.cif,0.00010757148,-0.0902382137654214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd(AlNi)4_relaxed.cif,-0.5576334,Gd(AlNi)4,5.444444444444445,2.1140330656044943
MatterGen-mp20-base,ErSi3Pt_relaxed.cif,-0.0005241446,-0.276765462766492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErSi3Pt_relaxed.cif,-0.76274586,ErSi3Pt,7.0,5.019960159204453
MatterGen-mp20-base,Ga2Sn3Pt2_relaxed.cif,0.001245372,-0.0642251900212188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2Sn3Pt2_relaxed.cif,-0.4474822,Ga2Sn3Pt2,5.285714285714286,1.4846149779161804
MatterGen-mp20-base,Ge5Pt4_relaxed.cif,0.0007445216,-0.1045400285167377,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge5Pt4_relaxed.cif,-0.35252184,Ge5Pt4,4.666666666666667,1.632993161855452
MatterGen-mp20-base,Gd2CoSeO3_relaxed.cif,0.004371181,-0.432209731867436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2CoSeO3_relaxed.cif,-2.802479,Gd2CoSeO3,3.4285714285714284,1.3997084244475304
MatterGen-mp20-base,GdRu3O8_relaxed.cif,0.0018314049,-2.5162324591954346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdRu3O8_relaxed.cif,-1.8872591,GdRu3O8,3.5,1.8027756377319946
MatterGen-mp20-base,EuHoZn2_relaxed.cif,-0.00069895014,-6.68384307913548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuHoZn2_relaxed.cif,-0.018538728,EuHoZn2,8.0,0.0
MatterGen-mp20-base,EuGe3_relaxed.cif,-0.00030070543,-0.0445953825779155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuGe3_relaxed.cif,-0.3505562,EuGe3,4.875,2.9764702249476644
MatterGen-mp20-base,Hf3Zr(Ni3As)2_relaxed.cif,0.0004872121,-0.0158862976142398,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Zr(Ni3As)2_relaxed.cif,-0.7074232,Hf3Zr(Ni3As)2,8.166666666666666,1.8633899812498247
MatterGen-mp20-base,Fe3(MoSe2)4_relaxed.cif,-2.285093e-05,-0.0450493060836293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3(MoSe2)4_relaxed.cif,-0.65609735,Fe3(MoSe2)4,4.133333333333334,2.0286832072937253
MatterGen-mp20-base,Fe5Bi_relaxed.cif,-0.0006900467,-1.3278542941852173e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe5Bi_relaxed.cif,0.30666938,Fe5Bi,7.0,1.0
MatterGen-mp20-base,Gd3Dy(GePd)4_relaxed.cif,0.00014444813,-8.528639613648503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Dy(GePd)4_relaxed.cif,-0.9576676,Gd3Dy(GePd)4,5.5,2.9860788111948193
MatterGen-mp20-base,ErGa3Co2_relaxed.cif,-0.00028124452,-1.0231442920883609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErGa3Co2_relaxed.cif,-0.46001783,ErGa3Co2,6.166666666666667,3.6247605284885913
MatterGen-mp20-base,GaPbSe3_relaxed.cif,0.9995611,-0.0317096720401449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaPbSe3_relaxed.cif,-0.6129192,GaPbSe3,2.4,1.019803902718557
MatterGen-mp20-base,GaCu2Pt_relaxed.cif,-0.0012769662,-4.241335363336297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaCu2Pt_relaxed.cif,-0.33915478,GaCu2Pt,12.0,0.0
MatterGen-mp20-base,H4IrCO6_relaxed.cif,0.99793077,-5.007177683664946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H4IrCO6_relaxed.cif,-1.2876048,H4IrCO6,1.5,1.3844373104863459
MatterGen-mp20-base,Hf4FeSi6_relaxed.cif,-7.987395e-05,-2.542672095227354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4FeSi6_relaxed.cif,-0.6933321,Hf4FeSi6,6.363636363636363,3.255002507266937
MatterGen-mp20-base,Gd3GeIr6_relaxed.cif,-0.00064807385,-0.7104692004223986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3GeIr6_relaxed.cif,-0.6868001,Gd3GeIr6,6.0,3.286335345030997
MatterGen-mp20-base,Er3CoGe6_relaxed.cif,-0.000783585,-0.1097393946647665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3CoGe6_relaxed.cif,-0.60804963,Er3CoGe6,4.2,3.9949968710876362
MatterGen-mp20-base,Er3BC4_relaxed.cif,0.0002387017,-1.9815885690201145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3BC4_relaxed.cif,-0.35511965,Er3BC4,3.5,2.5
MatterGen-mp20-base,Gd(AgGe)2_relaxed.cif,8.998811e-05,-1.027167571595587e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd(AgGe)2_relaxed.cif,-0.38238865,Gd(AgGe)2,6.8,4.621688003316537
MatterGen-mp20-base,ErCo5_relaxed.cif,-0.0014655143,-7.584412573191024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCo5_relaxed.cif,-0.09987218,ErCo5,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Gd2Ge4Rh3_relaxed.cif,-0.00020261481,-0.142779394448564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Ge4Rh3_relaxed.cif,-0.8249006,Gd2Ge4Rh3,6.0,4.496912521077347
MatterGen-mp20-base,Eu3Cu7Ge2_relaxed.cif,-0.00074730814,-0.5374636005498563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3Cu7Ge2_relaxed.cif,-0.30696672,Eu3Cu7Ge2,6.0,3.265986323710904
MatterGen-mp20-base,ErAl_relaxed.cif,-0.00012401119,-0.5167048269876734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErAl_relaxed.cif,-0.39169532,ErAl,5.5,2.088327347690278
MatterGen-mp20-base,Hf2(NiOs)3_relaxed.cif,-0.00034832954,-7.283513632016226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2(NiOs)3_relaxed.cif,-0.4122083,Hf2(NiOs)3,10.5,0.8660254037844386
MatterGen-mp20-base,H8WI5NCl_relaxed.cif,0.99931026,-0.2761318289371489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H8WI5NCl_relaxed.cif,-0.43773335,H8WI5NCl,1.375,0.7806247497997998
MatterGen-mp20-base,GdMg5Zn_relaxed.cif,-0.002729319,-0.0108408680884234,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdMg5Zn_relaxed.cif,-0.10503283,GdMg5Zn,9.142857142857142,1.456862718169367
MatterGen-mp20-base,ErReO4_relaxed.cif,-0.00013583153,-0.0331984033332093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErReO4_relaxed.cif,-2.9104218,ErReO4,3.0,2.160246899469287
MatterGen-mp20-base,Hf2MgTaN4_relaxed.cif,-0.00032293797,-2.930145339116648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2MgTaN4_relaxed.cif,-1.6505538,Hf2MgTaN4,6.0,0.0
MatterGen-mp20-base,Gd3Ag(TeSe)2_relaxed.cif,0.0023801774,-0.4410984825792792,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Ag(TeSe)2_relaxed.cif,-1.6661608,Gd3Ag(TeSe)2,6.0,0.0
MatterGen-mp20-base,Hf3Zr2Sn7_relaxed.cif,0.0010176525,-0.0996221622283554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Zr2Sn7_relaxed.cif,-0.39252156,Hf3Zr2Sn7,5.75,2.2407216099581255
MatterGen-mp20-base,GaCo5_relaxed.cif,-0.0005716421,-5.761036137030801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaCo5_relaxed.cif,-0.038922906,GaCo5,12.0,0.0
MatterGen-mp20-base,Hf2CuGe2_relaxed.cif,-0.00091477484,-1.2721414695016244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2CuGe2_relaxed.cif,-0.58730865,Hf2CuGe2,6.0,2.6832815729997477
MatterGen-mp20-base,EuNiGeP2_relaxed.cif,0.00031460822,-1.247761656230565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuNiGeP2_relaxed.cif,-0.69104314,EuNiGeP2,5.2,1.469693845669907
MatterGen-mp20-base,Gd2BIr2Ru_relaxed.cif,-0.00011990592,-4.3676942415234175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2BIr2Ru_relaxed.cif,-0.6499257,Gd2BIr2Ru,3.6666666666666665,2.1343747458109497
MatterGen-mp20-base,Er3Ga9Fe2_relaxed.cif,-0.00087716803,-0.0884193833082161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Ga9Fe2_relaxed.cif,-0.4865146,Er3Ga9Fe2,5.285714285714286,4.43087497693452
MatterGen-mp20-base,Eu4ZnSn6_relaxed.cif,-0.00066168606,-0.4101490538092664,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu4ZnSn6_relaxed.cif,-0.57302886,Eu4ZnSn6,4.545454545454546,2.807899129360091
MatterGen-mp20-base,Ge4Pb3_relaxed.cif,-0.0011066645,-7.186354191738944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge4Pb3_relaxed.cif,0.14750773,Ge4Pb3,4.0,1.7728105208558367
MatterGen-mp20-base,FeMo3O8_relaxed.cif,0.99902296,-0.0758061867886508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeMo3O8_relaxed.cif,-1.7845023,FeMo3O8,2.1666666666666665,1.2801909579781012
MatterGen-mp20-base,ErCu3Ge4_relaxed.cif,-0.00041252747,-0.0737616465011691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCu3Ge4_relaxed.cif,-0.21296972,ErCu3Ge4,8.25,2.7271780286589284
MatterGen-mp20-base,Hf3Fe5Si4_relaxed.cif,-0.00014619529,-9.049193244959701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Fe5Si4_relaxed.cif,-0.66484284,Hf3Fe5Si4,5.75,2.832107577994405
MatterGen-mp20-base,ErCu2Ge_relaxed.cif,7.655099e-05,-1.514558703753233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCu2Ge_relaxed.cif,-0.4454968,ErCu2Ge,8.0,0.0
MatterGen-mp20-base,Fe3Co3W_relaxed.cif,-0.002110891,2.1949327459331666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Co3W_relaxed.cif,0.02570033,Fe3Co3W,6.571428571428571,5.394630739571202
MatterGen-mp20-base,Fe6PN2_relaxed.cif,-0.0011598356,-0.2354982816598488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe6PN2_relaxed.cif,-0.2584556,Fe6PN2,3.111111111111111,1.9404721329525534
MatterGen-mp20-base,EuMg7B3Ir7_relaxed.cif,0.00027444214,-1.321768162070001,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuMg7B3Ir7_relaxed.cif,-0.40350837,EuMg7B3Ir7,3.5,2.0069324297987157
MatterGen-mp20-base,EuMgSb_relaxed.cif,-0.001407478,-4.7111409567919046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuMgSb_relaxed.cif,-0.86442494,EuMgSb,8.666666666666666,0.4714045207910317
MatterGen-mp20-base,Er2SiBRu2_relaxed.cif,-0.000569731,-0.0200971697075432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2SiBRu2_relaxed.cif,-0.639241,Er2SiBRu2,3.6666666666666665,2.0949675149960894
MatterGen-mp20-base,Hf2ZnPb_relaxed.cif,-0.001368165,-0.9858538149971866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2ZnPb_relaxed.cif,-0.082902886,Hf2ZnPb,10.0,2.0
MatterGen-mp20-base,Fe8CoNi2Sn_relaxed.cif,0.00023132563,-8.38111597274315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe8CoNi2Sn_relaxed.cif,-0.0010140985,Fe8CoNi2Sn,11.666666666666666,0.74535599249993
MatterGen-mp20-base,H4CINO_relaxed.cif,0.99929917,-0.2616893614901887,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H4CINO_relaxed.cif,-0.60159963,H4CINO,1.125,0.33071891388307384
MatterGen-mp20-base,ErAlAu2_relaxed.cif,-0.00021398067,-0.4908098455596043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErAlAu2_relaxed.cif,-0.73667073,ErAlAu2,8.0,0.0
MatterGen-mp20-base,Gd3Ru5O12_relaxed.cif,0.002599001,-0.0258131711114408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Ru5O12_relaxed.cif,-2.236705,Gd3Ru5O12,3.6,1.685229954635272
MatterGen-mp20-base,ErAl5Re6_relaxed.cif,-0.0005039796,-0.0552056902704476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErAl5Re6_relaxed.cif,-0.26135734,ErAl5Re6,7.166666666666667,2.074983266331455
MatterGen-mp20-base,FeB4Ru7_relaxed.cif,-0.0013222881,-0.0647465950416913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeB4Ru7_relaxed.cif,-0.17978731,FeB4Ru7,3.3333333333333335,1.247219128924647
MatterGen-mp20-base,Fe10Ge3_relaxed.cif,-0.0009897873,-1.0058253142305133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe10Ge3_relaxed.cif,-0.018979311,Fe10Ge3,7.846153846153846,0.36080121229410994
MatterGen-mp20-base,Hf2Co3Te_relaxed.cif,0.00014115125,-1.1647543583019015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Co3Te_relaxed.cif,-0.44297597,Hf2Co3Te,5.666666666666667,1.247219128924647
MatterGen-mp20-base,EuZn3_relaxed.cif,-0.0011167079,-0.0912344605692465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuZn3_relaxed.cif,-0.21508881,EuZn3,8.0,0.0
MatterGen-mp20-base,Eu2Mg2In3Pt2_relaxed.cif,5.2209944e-05,-0.0120008638337302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Mg2In3Pt2_relaxed.cif,-0.6649021,Eu2Mg2In3Pt2,3.6666666666666665,1.632993161855452
MatterGen-mp20-base,EuY3_relaxed.cif,-2.8274953e-05,-4.8405415017610496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuY3_relaxed.cif,0.020690441,EuY3,12.0,0.0
MatterGen-mp20-base,Ga6FeCuO12_relaxed.cif,0.6598593,-0.1320236849786466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga6FeCuO12_relaxed.cif,-1.9655154,Ga6FeCuO12,3.45,0.9733961166965893
MatterGen-mp20-base,Gd3Co4Ge3_relaxed.cif,-0.00018807873,-0.0556726597545323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Co4Ge3_relaxed.cif,-0.5881064,Gd3Co4Ge3,6.0,2.932575659723036
MatterGen-mp20-base,Hf3Al2Au7_relaxed.cif,5.863607e-05,-0.0100430573121304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Al2Au7_relaxed.cif,-0.5013797,Hf3Al2Au7,8.5,3.926406329796582
MatterGen-mp20-base,ErFeCu3B_relaxed.cif,0.0009949729,-0.1293494994979019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErFeCu3B_relaxed.cif,-0.16777316,ErFeCu3B,5.833333333333333,4.058598553961974
MatterGen-mp20-base,ErClO4_relaxed.cif,0.99844396,-1.0427657930269891,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErClO4_relaxed.cif,-1.4900423,ErClO4,2.1666666666666665,1.674979270186815
MatterGen-mp20-base,GdYFe4BC5_relaxed.cif,0.00035740063,-1.3475172714380967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdYFe4BC5_relaxed.cif,-0.1797132,GdYFe4BC5,2.5833333333333335,1.3202482931462385
MatterGen-mp20-base,EuCoSb_relaxed.cif,-0.0019266233,-0.3206673159144177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCoSb_relaxed.cif,-0.61708033,EuCoSb,6.0,4.242640687119285
MatterGen-mp20-base,GaTe8Mo4W_relaxed.cif,0.0019400604,-0.0403538978866097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaTe8Mo4W_relaxed.cif,-0.4819631,GaTe8Mo4W,5.142857142857143,2.4743582965269675
MatterGen-mp20-base,GdTmZrTiO8_relaxed.cif,1.0006155,-0.0809361936854452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdTmZrTiO8_relaxed.cif,-3.3919728,GdTmZrTiO8,3.0,1.7795130420052185
MatterGen-mp20-base,Hf2MnNbCr5B5Os4_relaxed.cif,-0.00017757714,-1.013268250518323e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2MnNbCr5B5Os4_relaxed.cif,-0.40828985,Hf2MnNbCr5B5Os4,4.111111111111111,1.6292086998461313
MatterGen-mp20-base,GaH3_relaxed.cif,0.9973476,-1.4132662610544977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaH3_relaxed.cif,-0.051905334,GaH3,1.5,0.5
MatterGen-mp20-base,FeNiO4_relaxed.cif,0.99917686,-0.471067097923123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeNiO4_relaxed.cif,-0.89972067,FeNiO4,4.0,1.4142135623730951
MatterGen-mp20-base,Fe2Co4NiSn2Ge_relaxed.cif,-3.6057085e-05,-8.564267316071918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2Co4NiSn2Ge_relaxed.cif,0.009012982,Fe2Co4NiSn2Ge,7.8,1.7776388834631176
MatterGen-mp20-base,Hf3CuN3O_relaxed.cif,1.0004951,-0.1454295187596515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3CuN3O_relaxed.cif,-1.9196405,Hf3CuN3O,5.0,1.0
MatterGen-mp20-base,Er2TeAs3_relaxed.cif,-0.0026095547,-2.0048829102274173,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2TeAs3_relaxed.cif,-1.0678496,Er2TeAs3,4.5,1.5
MatterGen-mp20-base,Eu3Cu3Si5_relaxed.cif,0.00063991174,-0.033863431088797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3Cu3Si5_relaxed.cif,-0.49951595,Eu3Cu3Si5,6.636363636363637,3.891079010733218
MatterGen-mp20-base,GaIBrCl5_relaxed.cif,0.9992604,-0.6017372570203738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaIBrCl5_relaxed.cif,-1.0754703,GaIBrCl5,1.25,0.6614378277661477
MatterGen-mp20-base,Eu2HfCuO6_relaxed.cif,-0.0029508695,-1.5765302173247369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2HfCuO6_relaxed.cif,-2.991928,Eu2HfCuO6,3.4,2.2891046284519194
MatterGen-mp20-base,GdPd2Au_relaxed.cif,-0.0006875247,-0.7810620945189474,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdPd2Au_relaxed.cif,-0.81776,GdPd2Au,8.0,0.0
MatterGen-mp20-base,Ga8Mo4Pb3_relaxed.cif,0.00079441816,-0.0584459496173221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga8Mo4Pb3_relaxed.cif,-0.064215854,Ga8Mo4Pb3,5.266666666666667,2.1123972690339814
MatterGen-mp20-base,Gd2ZnAu_relaxed.cif,-0.0008383654,-0.4678163134283902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2ZnAu_relaxed.cif,-0.6089523,Gd2ZnAu,8.0,0.0
MatterGen-mp20-base,GdHo_relaxed.cif,-0.00059442595,-0.37888302237824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdHo_relaxed.cif,-0.021384448,GdHo,12.0,0.0
MatterGen-mp20-base,Hf2CuP2_relaxed.cif,-3.727153e-05,-0.0782098486663433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2CuP2_relaxed.cif,-0.90332854,Hf2CuP2,5.2,1.8330302779823362
MatterGen-mp20-base,FeSb4_relaxed.cif,-0.0011193343,-6.22441950701058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeSb4_relaxed.cif,-0.0986712,FeSb4,3.2,2.4000000000000004
MatterGen-mp20-base,H10C4ICl5_relaxed.cif,1.0005274,-0.1805127462530988,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H10C4ICl5_relaxed.cif,-0.33946896,H10C4ICl5,1.4,0.9695359714832659
MatterGen-mp20-base,Gd2Ni2AsPd4_relaxed.cif,-0.0007885285,-1.5962437935804052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Ni2AsPd4_relaxed.cif,-0.7384045,Gd2Ni2AsPd4,7.111111111111111,4.700932400290262
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MatterGen-mp20-base,Ga3Ni4Pd_relaxed.cif,-0.00032331795,-0.0196764895235252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga3Ni4Pd_relaxed.cif,-0.41251588,Ga3Ni4Pd,9.5,2.179449471770337
MatterGen-mp20-base,Fe6SiMo4W_relaxed.cif,-0.00066296756,-2.426905624253581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe6SiMo4W_relaxed.cif,-0.03783177,Fe6SiMo4W,8.5,1.1902380714238083
MatterGen-mp20-base,Fe9C_relaxed.cif,-0.0005079992,6.296712949461741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe9C_relaxed.cif,0.059241563,Fe9C,4.4,3.2619012860600183
MatterGen-mp20-base,FeSnO3F_relaxed.cif,1.0001171,-1.6763204998228034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeSnO3F_relaxed.cif,-2.1070411,FeSnO3F,3.5833333333333335,1.1149240133549712
MatterGen-mp20-base,EuSe_relaxed.cif,-0.001275599,-8.745483890136036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuSe_relaxed.cif,-2.2681935,EuSe,6.0,0.0
MatterGen-mp20-base,GeSb3Te5_relaxed.cif,0.9994252,-0.9476186324693798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GeSb3Te5_relaxed.cif,-0.040205866,GeSb3Te5,5.0,1.4142135623730951
MatterGen-mp20-base,Er7Lu_relaxed.cif,-0.0008566752,-0.2756377190444473,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er7Lu_relaxed.cif,0.011078045,Er7Lu,12.0,0.0
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MatterGen-mp20-base,FeCuGe3_relaxed.cif,7.290393e-05,-0.2847679590905329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeCuGe3_relaxed.cif,0.07769029,FeCuGe3,6.4,1.3564659966250536
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MatterGen-mp20-base,Gd3Mg_relaxed.cif,-0.00071982294,-7.095183167129376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Mg_relaxed.cif,0.019412935,Gd3Mg,12.0,0.0
MatterGen-mp20-base,ErAl7Cu4_relaxed.cif,0.0003248453,-1.4221855148907526e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErAl7Cu4_relaxed.cif,-0.30474573,ErAl7Cu4,5.833333333333333,3.9334745737353156
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MatterGen-mp20-base,Gd(VZn2)2_relaxed.cif,-0.00056004524,-7.104787675591175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd(VZn2)2_relaxed.cif,-0.20569432,Gd(VZn2)2,3.7142857142857144,3.493434074467852
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MatterGen-mp20-base,H5Se3Cl4_relaxed.cif,1.000822,-0.4024435700793104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H5Se3Cl4_relaxed.cif,-0.5447174,H5Se3Cl4,1.25,0.4330127018922193
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MatterGen-mp20-base,Gd2BrO3_relaxed.cif,0.99887097,-3.5757592722139626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2BrO3_relaxed.cif,-3.040671,Gd2BrO3,6.833333333333333,3.0230595245361758
MatterGen-mp20-base,Eu6Si4As5Pd3_relaxed.cif,0.00038575754,-0.0252653440085678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu6Si4As5Pd3_relaxed.cif,-0.9103049,Eu6Si4As5Pd3,5.833333333333333,4.374801582802229
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MatterGen-mp20-base,Eu4Zn3As5_relaxed.cif,-0.0006284714,-0.0285170157985567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu4Zn3As5_relaxed.cif,-0.91317415,Eu4Zn3As5,3.5,1.848422751068236
MatterGen-mp20-base,GeMo5S6_relaxed.cif,-0.00087898225,-0.5932353777029419,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GeMo5S6_relaxed.cif,-0.90367484,GeMo5S6,3.4166666666666665,1.2555432644432805
MatterGen-mp20-base,EuHg3_relaxed.cif,-0.0005326085,-5.5349826521304283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuHg3_relaxed.cif,-0.412318,EuHg3,12.0,0.0
MatterGen-mp20-base,Fe4O7_relaxed.cif,0.00046329945,-0.1354742587626372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe4O7_relaxed.cif,-1.5923684,Fe4O7,3.3636363636363638,0.9791208740244551
MatterGen-mp20-base,Er2SeO2_relaxed.cif,1.0001194,1.1646915670671193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2SeO2_relaxed.cif,-3.4648488,Er2SeO2,4.4,0.7999999999999999
MatterGen-mp20-base,Hf2Cu2P_relaxed.cif,-0.00036280975,-1.0215811204685274e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Cu2P_relaxed.cif,-0.6397329,Hf2Cu2P,4.0,1.2649110640673518
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MatterGen-mp20-base,Eu2Zn2GaSi3_relaxed.cif,-0.00035139173,-6.710117719920221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Zn2GaSi3_relaxed.cif,-0.43952262,Eu2Zn2GaSi3,6.5,3.905124837953327
MatterGen-mp20-base,Hf2Cu3Si5_relaxed.cif,0.0002821386,-0.6355300587298238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Cu3Si5_relaxed.cif,-0.29052323,Hf2Cu3Si5,6.8,2.9257477676655586
MatterGen-mp20-base,Gd3Al4GePd2_relaxed.cif,0.00046154484,-0.0422968526961933,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Al4GePd2_relaxed.cif,-0.7356974,Gd3Al4GePd2,5.4,1.9595917942265426
MatterGen-mp20-base,FePt3S_relaxed.cif,-0.0016493201,-0.1973210231464228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FePt3S_relaxed.cif,-0.2144246,FePt3S,6.4,4.673328578219169
MatterGen-mp20-base,Er5Te5Pt2_relaxed.cif,0.0009633526,-0.0253039067330768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er5Te5Pt2_relaxed.cif,-1.511553,Er5Te5Pt2,4.833333333333333,1.3437096247164249
MatterGen-mp20-base,ErCBr_relaxed.cif,0.99922526,-0.3092833688550636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCBr_relaxed.cif,-1.2157779,ErCBr,3.0,0.0
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MatterGen-mp20-base,Ga2AgTe3_relaxed.cif,1.0069126,-0.0601929479085063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2AgTe3_relaxed.cif,-0.34417856,Ga2AgTe3,3.75,0.4330127018922193
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MatterGen-mp20-base,Eu2P3Pt_relaxed.cif,0.00030104816,-0.110489932515795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2P3Pt_relaxed.cif,-1.1136336,Eu2P3Pt,3.9166666666666665,1.8008485654145259
MatterGen-mp20-base,GaNi3S3O_relaxed.cif,0.00046561286,-0.175817013602902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaNi3S3O_relaxed.cif,-0.74939775,GaNi3S3O,4.0,1.8708286933869707
MatterGen-mp20-base,Er3Si8Rh_relaxed.cif,-6.245077e-05,-0.9468250957879972,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Si8Rh_relaxed.cif,-0.5840921,Er3Si8Rh,5.833333333333333,1.8633899812498245
MatterGen-mp20-base,EuDy3_relaxed.cif,-0.001205083,-7.969409832039386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuDy3_relaxed.cif,0.062337726,EuDy3,12.0,0.0
MatterGen-mp20-base,Hf4(CoGe)3_relaxed.cif,9.9051744e-05,-0.0493845501244612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4(CoGe)3_relaxed.cif,-0.63493764,Hf4(CoGe)3,5.1,1.6401219466856727
MatterGen-mp20-base,Gd(POs)2_relaxed.cif,-0.0007838756,-1.7860276954170257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd(POs)2_relaxed.cif,-0.79503417,Gd(POs)2,5.2,5.5641710972974225
MatterGen-mp20-base,EuBi_relaxed.cif,-0.00038384646,-5.7107230152986674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuBi_relaxed.cif,-0.960289,EuBi,6.0,0.0
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MatterGen-mp20-base,Gd2Lu_relaxed.cif,-0.0007156059,-4.6940215933152264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Lu_relaxed.cif,0.0015342832,Gd2Lu,12.0,0.0
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MatterGen-mp20-base,Gd3DyIn3O13_relaxed.cif,1.00028,-0.0353024146714036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3DyIn3O13_relaxed.cif,-2.7233605,Gd3DyIn3O13,3.95,1.7457090250096092
MatterGen-mp20-base,Fe6HO3F10_relaxed.cif,1.0021226,-0.2301262499730978,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe6HO3F10_relaxed.cif,-2.3812842,Fe6HO3F10,3.05,1.532155344604456
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MatterGen-mp20-base,Hf3Al8N(ClO2)2_relaxed.cif,0.0014685467,-5.489681687648749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Al8N(ClO2)2_relaxed.cif,-1.9081664,Hf3Al8N(ClO2)2,4.833333333333333,3.7155828016013257
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MatterGen-mp20-base,Hf5SnC2_relaxed.cif,0.00016625598,-7.12362072792735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf5SnC2_relaxed.cif,-0.65397066,Hf5SnC2,2.875,1.964529205687714
MatterGen-mp20-base,Fe3NiO6_relaxed.cif,0.9986832,-0.1122287180576463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3NiO6_relaxed.cif,-1.4454646,Fe3NiO6,4.2,0.8717797887081347
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MatterGen-mp20-base,Hf5Cr4Cu3_relaxed.cif,-0.0016427897,-0.8745700799990644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf5Cr4Cu3_relaxed.cif,-0.10285869,Hf5Cr4Cu3,6.0,2.449489742783178
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MatterGen-mp20-base,Hf(BIr)3_relaxed.cif,-0.0002687201,-3.492985361024017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf(BIr)3_relaxed.cif,-0.5329536,Hf(BIr)3,4.428571428571429,2.718042512920064
MatterGen-mp20-base,Ge3Te4As3_relaxed.cif,0.0048588626,-1.2106430907593395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge3Te4As3_relaxed.cif,-0.12312336,Ge3Te4As3,3.4,0.8
MatterGen-mp20-base,FeAu2_relaxed.cif,0.00018883497,-0.9681811960397088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeAu2_relaxed.cif,0.09341544,FeAu2,10.0,1.4142135623730951
MatterGen-mp20-base,Fe5Co4Ni2B_relaxed.cif,-0.00074950233,-1.4586966644429546e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe5Co4Ni2B_relaxed.cif,-0.06508464,Fe5Co4Ni2B,7.5,3.452052529534663
MatterGen-mp20-base,EuSn2Ge_relaxed.cif,-0.00013887137,-6.7772342216107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuSn2Ge_relaxed.cif,-0.3518566,EuSn2Ge,12.0,0.0
MatterGen-mp20-base,Ge2Bi(SbTe2)3_relaxed.cif,0.00020243973,-0.0316013505268699,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge2Bi(SbTe2)3_relaxed.cif,-0.16115308,Ge2Bi(SbTe2)3,3.8333333333333335,1.5184055965240497
MatterGen-mp20-base,Hf3Tl4Te7_relaxed.cif,1.0000323,-0.0136861301693609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Tl4Te7_relaxed.cif,-0.71499,Hf3Tl4Te7,4.071428571428571,1.9443796555451716
MatterGen-mp20-base,FeSiP4_relaxed.cif,0.99949825,-0.0679809572032823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeSiP4_relaxed.cif,-0.13344955,FeSiP4,4.25,1.1636866703140785
MatterGen-mp20-base,Fe2Sb5Te3Pt2_relaxed.cif,0.0011217706,-9.842741230123408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2Sb5Te3Pt2_relaxed.cif,-0.4015543,Fe2Sb5Te3Pt2,4.0,1.4142135623730951
MatterGen-mp20-base,Ga2Co_relaxed.cif,-0.0007159263,-1.020277664653639e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2Co_relaxed.cif,-0.31897116,Ga2Co,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Hf2Pb2SN2_relaxed.cif,-0.0002724044,-1.1673382269453825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Pb2SN2_relaxed.cif,-1.4837513,Hf2Pb2SN2,4.857142857142857,2.9965967090575756
MatterGen-mp20-base,EuBiB2PPdO10_relaxed.cif,-0.0001677908,-2.7409680033553285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuBiB2PPdO10_relaxed.cif,-2.4006395,EuBiB2PPdO10,2.0,1.3228756555322954
MatterGen-mp20-base,Fe3Ni(SnSb)2_relaxed.cif,-0.00037599355,-0.3944210503913353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Ni(SnSb)2_relaxed.cif,0.15285727,Fe3Ni(SnSb)2,5.75,0.4330127018922193
MatterGen-mp20-base,ErGaNi2B_relaxed.cif,-0.0020375475,-0.0860525017658397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErGaNi2B_relaxed.cif,-0.57071793,ErGaNi2B,5.2,3.655133376499413
MatterGen-mp20-base,GdLu3_relaxed.cif,-0.0002585277,-5.1169903104305013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdLu3_relaxed.cif,-0.014003426,GdLu3,12.0,0.0
MatterGen-mp20-base,FeCuO3_relaxed.cif,-0.0014035888,-0.0338401378569592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeCuO3_relaxed.cif,-1.2595886,FeCuO3,3.6,0.8
MatterGen-mp20-base,Fe5Si7_relaxed.cif,0.0007035807,-0.9308989567966508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe5Si7_relaxed.cif,-0.36239514,Fe5Si7,6.5,1.4433756729740645
MatterGen-mp20-base,GdS_relaxed.cif,-0.0011385828,-1.0263761081829601e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdS_relaxed.cif,-2.3358636,GdS,6.0,0.0
MatterGen-mp20-base,GaH10Cl_relaxed.cif,0.9987309,-0.8182656734798383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaH10Cl_relaxed.cif,-0.21758196,GaH10Cl,1.25,0.5951190357119042
MatterGen-mp20-base,Er4Re4Ge5Os2_relaxed.cif,-0.0009016171,-0.9582506070027192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4Re4Ge5Os2_relaxed.cif,-0.37766582,Er4Re4Ge5Os2,5.133333333333334,1.9618585292749549
MatterGen-mp20-base,Er3NiO6_relaxed.cif,0.0020396672,-0.0650565079705297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3NiO6_relaxed.cif,-3.1952615,Er3NiO6,3.65,1.851350858157362
MatterGen-mp20-base,Eu3Cu7Pd2_relaxed.cif,-0.001353696,-7.45016420369935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3Cu7Pd2_relaxed.cif,-0.30237645,Eu3Cu7Pd2,5.75,1.3616778865306827
MatterGen-mp20-base,Er3In4Pd3_relaxed.cif,-0.0004064925,-0.060668566845982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3In4Pd3_relaxed.cif,-0.7206869,Er3In4Pd3,4.5,1.5
MatterGen-mp20-base,Fe2NiGe2_relaxed.cif,-0.0012073964,-0.2903559858009925,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2NiGe2_relaxed.cif,-0.12970355,Fe2NiGe2,5.8,1.9390719429665317
MatterGen-mp20-base,Ga4H5O9_relaxed.cif,0.99825084,-6.837111754537089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga4H5O9_relaxed.cif,-1.8745272,Ga4H5O9,1.7222222222222223,1.145307118227128
MatterGen-mp20-base,Fe2Cu3NiO8_relaxed.cif,-0.0028439797,-2.57338949581427e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2Cu3NiO8_relaxed.cif,-1.172564,Fe2Cu3NiO8,4.571428571428571,0.9035079029052514
MatterGen-mp20-base,GdIr2_relaxed.cif,0.0005659163,-5.21067529880296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdIr2_relaxed.cif,-0.78901875,GdIr2,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Gd2CuSe3_relaxed.cif,0.003596384,-0.0397060053676397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2CuSe3_relaxed.cif,-1.7543815,Gd2CuSe3,4.166666666666667,2.266911751455907
MatterGen-mp20-base,Hf3(SiPd)4_relaxed.cif,0.00019104779,-2.398091961434503,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3(SiPd)4_relaxed.cif,-0.75392556,Hf3(SiPd)4,6.0,2.73030134866931
MatterGen-mp20-base,Gd2(SiOs)3_relaxed.cif,-0.0005610399,-1.109846311295114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2(SiOs)3_relaxed.cif,-0.6606045,Gd2(SiOs)3,6.5,4.387482193696061
MatterGen-mp20-base,GdDy2Fe9_relaxed.cif,-0.0008597374,-1.250798998493272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdDy2Fe9_relaxed.cif,-0.06591154,GdDy2Fe9,8.0,3.1622776601683795
MatterGen-mp20-base,Fe3SnC_relaxed.cif,0.0016004071,-1.2828894543929998e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3SnC_relaxed.cif,0.02672854,Fe3SnC,4.8,3.919183588453085
MatterGen-mp20-base,Gd3Al11_relaxed.cif,0.00026685,-0.6833896362305197,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Al11_relaxed.cif,-0.36493874,Gd3Al11,6.0,3.4226138716316967
MatterGen-mp20-base,Hf2FeRu_relaxed.cif,-0.00045817718,-7.117504790578069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2FeRu_relaxed.cif,-0.55137,Hf2FeRu,8.0,0.0
MatterGen-mp20-base,Hf2TaNb(AlFe)4_relaxed.cif,-0.00025967136,-0.0123343826867938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2TaNb(AlFe)4_relaxed.cif,-0.42248952,Hf2TaNb(AlFe)4,9.0,4.301162633521313
MatterGen-mp20-base,Ga11Co_relaxed.cif,-0.001370199,-0.6559366084113835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga11Co_relaxed.cif,-0.1153882,Ga11Co,4.166666666666667,2.266911751455907
MatterGen-mp20-base,H2PdAuO4_relaxed.cif,0.9967743,-0.2588595296692073,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H2PdAuO4_relaxed.cif,-0.8940965,H2PdAuO4,1.75,1.299038105676658
MatterGen-mp20-base,Fe3Co_relaxed.cif,-0.0009068921,-1.4815146624556476e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Co_relaxed.cif,-0.0244558,Fe3Co,8.0,0.0
MatterGen-mp20-base,Hf2In_relaxed.cif,-0.0003522709,-4.7881622546754087e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2In_relaxed.cif,-0.11374234,Hf2In,12.0,0.0
MatterGen-mp20-base,Er4Mg2CuS8Br_relaxed.cif,1.0006627,-0.0689626174357672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4Mg2CuS8Br_relaxed.cif,-2.0011876,Er4Mg2CuS8Br,3.875,1.4523687548277813
MatterGen-mp20-base,Fe2CoRe9_relaxed.cif,-0.0019040033,-3.951120422266618e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2CoRe9_relaxed.cif,-0.02496396,Fe2CoRe9,9.416666666666666,2.059867849051379
MatterGen-mp20-base,GaFe3Cu2_relaxed.cif,0.00013668835,-0.015610936550162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaFe3Cu2_relaxed.cif,-0.014472038,GaFe3Cu2,12.0,0.0
MatterGen-mp20-base,Ge5Os2Ru_relaxed.cif,-0.00038727373,-0.3851728057529363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge5Os2Ru_relaxed.cif,-0.07755098,Ge5Os2Ru,7.25,1.1989578808281798
MatterGen-mp20-base,Er3B8Rh7_relaxed.cif,-0.00065710023,-0.1023404423286031,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3B8Rh7_relaxed.cif,-0.661613,Er3B8Rh7,2.611111111111111,1.860074338087023
MatterGen-mp20-base,Gd(BiO3)2_relaxed.cif,-0.0017718822,-6.2287986354043845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd(BiO3)2_relaxed.cif,-2.1143968,Gd(BiO3)2,3.5555555555555554,2.1659542988464366
MatterGen-mp20-base,Hf2SnSb4Pb_relaxed.cif,-0.0005517453,-0.039695197269569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2SnSb4Pb_relaxed.cif,-0.3193484,Hf2SnSb4Pb,5.0,0.7071067811865476
MatterGen-mp20-base,ErCo2Ni3_relaxed.cif,-0.00080031157,-1.7966162765548426,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCo2Ni3_relaxed.cif,-0.2801132,ErCo2Ni3,7.0,1.0
MatterGen-mp20-base,GdDyPd6_relaxed.cif,-0.00071393326,-0.0907203104719847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdDyPd6_relaxed.cif,-0.8511716,GdDyPd6,10.25,1.0897247358851685
MatterGen-mp20-base,Hf3AlCr3Cu5_relaxed.cif,-0.0016288385,-2.093038326562211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3AlCr3Cu5_relaxed.cif,0.10652807,Hf3AlCr3Cu5,6.5,2.254624876411447
MatterGen-mp20-base,HW2O7_relaxed.cif,1.0006869,-1.8907234453692607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/HW2O7_relaxed.cif,-1.9071176,HW2O7,2.2,1.5362291495737217
MatterGen-mp20-base,Fe3SiC_relaxed.cif,0.0031499863,-0.0688416424247789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3SiC_relaxed.cif,-0.096887596,Fe3SiC,3.4,1.854723699099141
MatterGen-mp20-base,FeSnRh2Se3_relaxed.cif,0.0010208823,-0.0995793042742235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeSnRh2Se3_relaxed.cif,-0.35911095,FeSnRh2Se3,4.857142857142857,0.6388765649999398
MatterGen-mp20-base,Hf2AlCr_relaxed.cif,-7.459521e-05,-9.869192249584217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2AlCr_relaxed.cif,-0.12197003,Hf2AlCr,8.0,0.0
MatterGen-mp20-base,Ga2CoRu_relaxed.cif,-0.00058695674,-8.431448458657004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2CoRu_relaxed.cif,-0.308349,Ga2CoRu,8.0,0.0
MatterGen-mp20-base,Gd3SnSe6_relaxed.cif,0.99768794,-0.544673042907617,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3SnSe6_relaxed.cif,-1.8419795,Gd3SnSe6,4.2,1.469693845669907
MatterGen-mp20-base,Eu2Mg3Al_relaxed.cif,-0.00038091093,-0.2621028627654636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Mg3Al_relaxed.cif,-0.10658488,Eu2Mg3Al,7.666666666666667,3.7267799624996494
MatterGen-mp20-base,Gd5Pd4_relaxed.cif,-0.00093778595,-7.50207270552052e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd5Pd4_relaxed.cif,-0.80573905,Gd5Pd4,6.888888888888889,1.4487116456005886
MatterGen-mp20-base,ErNi2Sb_relaxed.cif,-7.0899725e-05,-0.1103972628008558,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErNi2Sb_relaxed.cif,-0.6415789,ErNi2Sb,4.75,2.277608394786075
MatterGen-mp20-base,GdZnAg2_relaxed.cif,-0.0014566481,-7.070426850852588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdZnAg2_relaxed.cif,-0.3242454,GdZnAg2,7.0,0.7071067811865476
MatterGen-mp20-base,GaCoSiGe_relaxed.cif,0.0010679662,-0.0746927805271499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaCoSiGe_relaxed.cif,-0.22871906,GaCoSiGe,4.0,2.345207879911715
MatterGen-mp20-base,ErAg2Bi_relaxed.cif,-0.0003606528,-1.1995021639116354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErAg2Bi_relaxed.cif,-0.36397794,ErAg2Bi,8.0,0.0
MatterGen-mp20-base,Hf3Al4Ge_relaxed.cif,-0.00034273043,-1.0805112917121417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Al4Ge_relaxed.cif,-0.47515124,Hf3Al4Ge,10.375,1.3635890143294642
MatterGen-mp20-base,GdNbO5_relaxed.cif,0.99988663,-3.044732899708137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdNbO5_relaxed.cif,-2.687672,GdNbO5,2.5714285714285716,1.9166296949998196
MatterGen-mp20-base,Fe2AgO2_relaxed.cif,0.0040254295,-5.522710413351262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2AgO2_relaxed.cif,-1.198172,Fe2AgO2,3.6,0.8
MatterGen-mp20-base,Hf2Ti3Si2N_relaxed.cif,-0.00084435195,-1.9526703543628825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Ti3Si2N_relaxed.cif,-0.9726571,Hf2Ti3Si2N,2.25,1.3919410907075054
MatterGen-mp20-base,GdHo2Tm_relaxed.cif,-0.0006627068,-5.924401550415329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdHo2Tm_relaxed.cif,0.012578711,GdHo2Tm,12.0,0.0
MatterGen-mp20-base,EuCo2PSe4_relaxed.cif,-0.00094719976,-0.2441381262971851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCo2PSe4_relaxed.cif,-0.96709466,EuCo2PSe4,3.25,1.3919410907075054
MatterGen-mp20-base,Hf3B5H3Ir3C_relaxed.cif,-2.257526e-05,-3.2515694447550576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3B5H3Ir3C_relaxed.cif,-0.6067506,Hf3B5H3Ir3C,1.8666666666666667,1.2578641509408806
MatterGen-mp20-base,ErTiO4_relaxed.cif,0.0010175705,-3.750607008335656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErTiO4_relaxed.cif,-3.1509454,ErTiO4,3.1666666666666665,2.034425935955617
MatterGen-mp20-base,EuCdPd4_relaxed.cif,-0.00028982013,-0.3512163315793036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCdPd4_relaxed.cif,-0.5558238,EuCdPd4,7.333333333333333,1.247219128924647
MatterGen-mp20-base,FeO2_relaxed.cif,-0.0013741553,-2.396914008315009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeO2_relaxed.cif,-1.3795251,FeO2,4.0,1.4142135623730951
MatterGen-mp20-base,Hf4CoSb_relaxed.cif,-0.00028355047,-0.749811323204008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4CoSb_relaxed.cif,-0.43105748,Hf4CoSb,5.666666666666667,4.027681991198191
MatterGen-mp20-base,Gd3Si2Pd5_relaxed.cif,0.0004388243,-0.5995059506055413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Si2Pd5_relaxed.cif,-0.91567767,Gd3Si2Pd5,5.4,1.624807680927192
MatterGen-mp20-base,Eu3Zn5Ge4_relaxed.cif,-0.0013823137,-6.507673121061053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3Zn5Ge4_relaxed.cif,-0.494562,Eu3Zn5Ge4,4.833333333333333,3.104656001699526
MatterGen-mp20-base,GaN4O13_relaxed.cif,1.000229,-0.3733649558402609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaN4O13_relaxed.cif,-0.89807725,GaN4O13,1.7777777777777777,1.3966450099973926
MatterGen-mp20-base,Hf5Ru3_relaxed.cif,-0.00022959337,-6.105437757273443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf5Ru3_relaxed.cif,-0.5746953,Hf5Ru3,8.25,0.6614378277661477
MatterGen-mp20-base,Gd2NiI3_relaxed.cif,0.0002940297,-0.0630800057820056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2NiI3_relaxed.cif,-1.1577486,Gd2NiI3,4.5,1.5
MatterGen-mp20-base,Er5Mn(Ga2Ge3)2_relaxed.cif,-0.00087802485,-0.0469991741451167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er5Mn(Ga2Ge3)2_relaxed.cif,-0.5951572,Er5Mn(Ga2Ge3)2,5.25,2.5617376914898995
MatterGen-mp20-base,GaAgSbS3_relaxed.cif,0.9988394,-1.712668237338711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaAgSbS3_relaxed.cif,-0.73208404,GaAgSbS3,2.8333333333333335,1.2133516482134197
MatterGen-mp20-base,Ge3Se4_relaxed.cif,1.001137,-1.362759517119578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge3Se4_relaxed.cif,-0.23470965,Ge3Se4,2.857142857142857,0.6388765649999398
MatterGen-mp20-base,Er3Ge2(SbPd)2_relaxed.cif,1.097098e-05,-0.0413784079866603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Ge2(SbPd)2_relaxed.cif,-0.97302926,Er3Ge2(SbPd)2,4.111111111111111,2.23330569358242
MatterGen-mp20-base,Er3(BIr)8_relaxed.cif,0.00033274665,-0.023646198927204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3(BIr)8_relaxed.cif,-0.6596811,Er3(BIr)8,2.736842105263158,1.4083250695010159
MatterGen-mp20-base,Hf2V4Sb3C2_relaxed.cif,-0.00080397725,-1.1415090161383254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2V4Sb3C2_relaxed.cif,-0.5105642,Hf2V4Sb3C2,5.454545454545454,3.0559520570857477
MatterGen-mp20-base,Hf5Rh13_relaxed.cif,-0.0033579916,-8.902200530385936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf5Rh13_relaxed.cif,-0.81978726,Hf5Rh13,11.555555555555555,1.257078722109418
MatterGen-mp20-base,GdLu(GaAu)4_relaxed.cif,-0.00024785846,-0.676531954221536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdLu(GaAu)4_relaxed.cif,-0.5803123,GdLu(GaAu)4,5.6,2.870540018881465
MatterGen-mp20-base,FeRe5SiNi_relaxed.cif,-0.0018844381,-0.0298762453277187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeRe5SiNi_relaxed.cif,-0.08114387,FeRe5SiNi,10.875,1.0532687216470449
MatterGen-mp20-base,Hf2NO3_relaxed.cif,0.99634004,-0.3367993851160622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2NO3_relaxed.cif,-3.306041,Hf2NO3,4.666666666666667,1.699673171197595
MatterGen-mp20-base,FeSn_relaxed.cif,-0.00026658177,-0.0466272007505613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeSn_relaxed.cif,0.06847587,FeSn,5.4,2.33238075793812
MatterGen-mp20-base,GeBi5Te6_relaxed.cif,0.00086699426,-0.7190824907639914,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GeBi5Te6_relaxed.cif,-0.17611194,GeBi5Te6,4.5,1.6583123951777
MatterGen-mp20-base,Gd2Mg4Pt3_relaxed.cif,-0.00075087324,-0.9852770933662128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Mg4Pt3_relaxed.cif,-0.8403696,Gd2Mg4Pt3,5.111111111111111,2.0245407953653998
MatterGen-mp20-base,GdErZn2_relaxed.cif,-0.0014638193,-8.278617126506989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdErZn2_relaxed.cif,-0.34740525,GdErZn2,8.0,0.0
MatterGen-mp20-base,Ge2Te3Cl_relaxed.cif,1.0032407,-0.8502401077814028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge2Te3Cl_relaxed.cif,-0.2958321,Ge2Te3Cl,4.666666666666667,0.4714045207910317
MatterGen-mp20-base,Eu3H6O7_relaxed.cif,0.996356,-0.0423955357980441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3H6O7_relaxed.cif,-2.220147,Eu3H6O7,1.375,0.8569568250501305
MatterGen-mp20-base,GdCu3Ag2_relaxed.cif,-3.0077994e-05,-1.0366965380578501e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdCu3Ag2_relaxed.cif,-0.1474861,GdCu3Ag2,7.333333333333333,0.7453559924999298
MatterGen-mp20-base,Er3Cu7S8_relaxed.cif,1.0020313,-0.0365889861413387,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Cu7S8_relaxed.cif,-1.2024478,Er3Cu7S8,3.888888888888889,1.3698697784375504
MatterGen-mp20-base,Hf5PdS3_relaxed.cif,-0.0010135211,-1.372670504063231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf5PdS3_relaxed.cif,-1.4193841,Hf5PdS3,5.0,1.1547005383792515
MatterGen-mp20-base,EuCuGe_relaxed.cif,0.00058092177,-1.397366325819751e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCuGe_relaxed.cif,-0.5566751,EuCuGe,6.0,4.242640687119285
MatterGen-mp20-base,Fe5(SiC)2_relaxed.cif,0.0023659915,7.430407396323083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe5(SiC)2_relaxed.cif,-0.12519862,Fe5(SiC)2,4.666666666666667,2.8674417556808756
MatterGen-mp20-base,GdLuIr2_relaxed.cif,-0.00010671839,-5.987628468581846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdLuIr2_relaxed.cif,-0.8859117,GdLuIr2,8.0,0.0
MatterGen-mp20-base,GdFe4B5_relaxed.cif,-0.00027301162,-0.0614480049134268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdFe4B5_relaxed.cif,-0.47138456,GdFe4B5,3.3,2.0024984394500787
MatterGen-mp20-base,EuCu3Sb4_relaxed.cif,-0.0005276501,-0.122551425663585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCu3Sb4_relaxed.cif,-0.38079333,EuCu3Sb4,6.125,2.1469455046647083
MatterGen-mp20-base,Er3MnSb5Ir3_relaxed.cif,-0.000121466815,-0.03908358266191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3MnSb5Ir3_relaxed.cif,-0.8146181,Er3MnSb5Ir3,5.416666666666667,2.1778557242286634
MatterGen-mp20-base,ErFe6Si_relaxed.cif,5.7850033e-05,-0.0203061073328026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErFe6Si_relaxed.cif,-0.23596758,ErFe6Si,6.1875,1.87812240016459
MatterGen-mp20-base,Fe2(CoIr)3_relaxed.cif,-0.0015066192,-0.0301317180836866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2(CoIr)3_relaxed.cif,-0.08391702,Fe2(CoIr)3,12.0,0.0
MatterGen-mp20-base,GdMo2(NCl2)2_relaxed.cif,0.99938834,-0.1504561912629827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdMo2(NCl2)2_relaxed.cif,-1.5361257,GdMo2(NCl2)2,2.7777777777777777,0.6285393610547089
MatterGen-mp20-base,ErCdGa2_relaxed.cif,-0.0008908324,-1.681028071426615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCdGa2_relaxed.cif,-0.43654555,ErCdGa2,8.0,0.0
MatterGen-mp20-base,ErTi2Ge2O_relaxed.cif,-0.0011101142,-0.083294892833035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErTi2Ge2O_relaxed.cif,-1.5533601,ErTi2Ge2O,3.1666666666666665,1.5723301886761007
MatterGen-mp20-base,ErCd7_relaxed.cif,-0.0027824566,-0.0436955392686447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCd7_relaxed.cif,-0.18247664,ErCd7,10.0,0.8660254037844386
MatterGen-mp20-base,Er4ScC9_relaxed.cif,9.690598e-05,-0.0694168199661265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4ScC9_relaxed.cif,-0.24096689,Er4ScC9,2.5714285714285716,2.025349554108261
MatterGen-mp20-base,Hf2Ge5Pt_relaxed.cif,-0.00072203577,-1.1033557291436564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Ge5Pt_relaxed.cif,-0.43775216,Hf2Ge5Pt,5.5,2.7838821814150108
MatterGen-mp20-base,FeMoO4_relaxed.cif,0.99791944,-0.1370310786622182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeMoO4_relaxed.cif,-1.8474809,FeMoO4,3.6666666666666665,1.649915822768611
MatterGen-mp20-base,EuCu7P_relaxed.cif,-0.0014573857,-1.0032597837078313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCu7P_relaxed.cif,-0.25362593,EuCu7P,6.888888888888889,2.078698548207745
MatterGen-mp20-base,Ge7O13_relaxed.cif,1.0001783,-1.641260476400907,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge7O13_relaxed.cif,-1.9865255,Ge7O13,2.6,0.9165151389911679
MatterGen-mp20-base,Gd2Zn3(NiGe)2_relaxed.cif,-0.0005961284,-0.0442644065882243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Zn3(NiGe)2_relaxed.cif,-0.5864177,Gd2Zn3(NiGe)2,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Er4Ni6(AsP)3_relaxed.cif,-0.0012727901,-1.1986101982080797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4Ni6(AsP)3_relaxed.cif,-0.9998877,Er4Ni6(AsP)3,5.3125,2.9094404530768454
MatterGen-mp20-base,Gd(SeO2)2_relaxed.cif,0.9998946,-0.0952117930554257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd(SeO2)2_relaxed.cif,-2.0654972,Gd(SeO2)2,2.0714285714285716,1.8694646183289145
MatterGen-mp20-base,ErNiRu2_relaxed.cif,-0.00046595559,-1.9007423908844725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErNiRu2_relaxed.cif,-0.10894853,ErNiRu2,8.0,0.0
MatterGen-mp20-base,ErMn3(VGa)7_relaxed.cif,-0.00066946447,-1.7029623305073538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMn3(VGa)7_relaxed.cif,-0.29381385,ErMn3(VGa)7,6.277777777777778,1.9380848380569342
MatterGen-mp20-base,Hf2Sc(SbIr)4_relaxed.cif,0.00028790534,-1.838389738996052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Sc(SbIr)4_relaxed.cif,-0.784176,Hf2Sc(SbIr)4,6.181818181818182,2.0810042076835633
MatterGen-mp20-base,Gd2ZnO3_relaxed.cif,0.0017370097,-0.9694103153031008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2ZnO3_relaxed.cif,-3.3588858,Gd2ZnO3,4.0,1.4142135623730951
MatterGen-mp20-base,EuDyS2_relaxed.cif,-0.0012334362,-9.944968029053252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuDyS2_relaxed.cif,-2.3122358,EuDyS2,6.0,0.0
MatterGen-mp20-base,Eu2TeO2_relaxed.cif,-0.0024152808,-2.314321970843846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2TeO2_relaxed.cif,-2.6179123,Eu2TeO2,4.4,0.7999999999999999
MatterGen-mp20-base,Eu(GePd)2_relaxed.cif,0.00077363476,-1.073356982345048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu(GePd)2_relaxed.cif,-0.73848367,Eu(GePd)2,6.8,4.621688003316537
MatterGen-mp20-base,Ga3Cu_relaxed.cif,-0.0014539137,-0.6551987895947005,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga3Cu_relaxed.cif,-0.038236946,Ga3Cu,6.0,1.224744871391589
MatterGen-mp20-base,Gd4O7_relaxed.cif,1.000128,-0.0217599361123845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd4O7_relaxed.cif,-3.3377802,Gd4O7,4.7272727272727275,1.4200453956193917
MatterGen-mp20-base,GdAl2Ge_relaxed.cif,-7.636845e-06,-1.14867022080228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdAl2Ge_relaxed.cif,-0.36181572,GdAl2Ge,11.5,0.8660254037844386
MatterGen-mp20-base,Fe3W_relaxed.cif,-0.0014590696,-8.081508173279699e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3W_relaxed.cif,0.11721766,Fe3W,8.0,0.0
MatterGen-mp20-base,Eu2Zn5Sn2Pt3_relaxed.cif,-0.00045771897,-0.0313264688305458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Zn5Sn2Pt3_relaxed.cif,-0.6144388,Eu2Zn5Sn2Pt3,6.583333333333333,1.114924013354971
MatterGen-mp20-base,GaSiRh2_relaxed.cif,-0.00048221648,-2.6064698944517173,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaSiRh2_relaxed.cif,-0.69947493,GaSiRh2,8.0,0.0
MatterGen-mp20-base,Hf5Si6Mo_relaxed.cif,0.0004325062,-0.0438226269795406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf5Si6Mo_relaxed.cif,-0.7267442,Hf5Si6Mo,4.25,0.924211375534118
MatterGen-mp20-base,Eu3P2Ir_relaxed.cif,-0.0009243116,-0.3007650905132553,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3P2Ir_relaxed.cif,-1.0835179,Eu3P2Ir,3.5,1.5545631755148024
MatterGen-mp20-base,Gd2PbAu_relaxed.cif,-0.0008775778,-4.438839990289488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2PbAu_relaxed.cif,-0.73082936,Gd2PbAu,8.0,0.0
MatterGen-mp20-base,ErFe2AsC2_relaxed.cif,0.00039305538,-1.5280318126514003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErFe2AsC2_relaxed.cif,-0.22734904,ErFe2AsC2,3.0,2.886751345948129
MatterGen-mp20-base,Fe4P11_relaxed.cif,1.001333,-1.4367451689324766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe4P11_relaxed.cif,-0.37357795,Fe4P11,4.466666666666667,0.8055363982396383
MatterGen-mp20-base,Gd2Ho2S7O_relaxed.cif,0.9989766,-0.3848156067845887,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Ho2S7O_relaxed.cif,-2.2941525,Gd2Ho2S7O,3.25,2.203217344400381
MatterGen-mp20-base,Ge3Te8_relaxed.cif,0.42917618,-0.0503373060581034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge3Te8_relaxed.cif,-0.3643459,Ge3Te8,3.6363636363636362,1.36666330712481
MatterGen-mp20-base,FeBrClF_relaxed.cif,1.0004721,-0.7366188964758427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeBrClF_relaxed.cif,-1.6606712,FeBrClF,2.0,0.0
MatterGen-mp20-base,GeBi3(Te3Pb)2_relaxed.cif,0.37152284,-1.0897862266264895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GeBi3(Te3Pb)2_relaxed.cif,-0.36528343,GeBi3(Te3Pb)2,4.916666666666667,1.3819269959814167
MatterGen-mp20-base,EuHoHg2_relaxed.cif,-0.0008822568,-4.1319891833024263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuHoHg2_relaxed.cif,-0.49527878,EuHoHg2,8.0,0.0
MatterGen-mp20-base,ErHg3_relaxed.cif,-0.0011529587,-0.524628368379726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErHg3_relaxed.cif,-0.33916122,ErHg3,8.0,0.0
MatterGen-mp20-base,Ga3Co2(RhO)2_relaxed.cif,-0.0006570704,-1.717684716313268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga3Co2(RhO)2_relaxed.cif,-0.91126263,Ga3Co2(RhO)2,3.4444444444444446,2.3147407395555177
MatterGen-mp20-base,ErLu3(NiP3)3_relaxed.cif,-0.0011749268,-0.0347923650210636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErLu3(NiP3)3_relaxed.cif,-0.97238183,ErLu3(NiP3)3,4.875,3.515590277606308
MatterGen-mp20-base,Ga(Cu3Sn2)2_relaxed.cif,0.000113066286,-0.7113966383467047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga(Cu3Sn2)2_relaxed.cif,0.01930347,Ga(Cu3Sn2)2,5.545454545454546,1.5587661999529316
MatterGen-mp20-base,Fe3Si2_relaxed.cif,-0.00052464753,-1.1176535239385977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Si2_relaxed.cif,-0.36795694,Fe3Si2,8.0,0.0
MatterGen-mp20-base,GaCuSnHgSe4_relaxed.cif,-0.002609767,-0.5010738924155947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaCuSnHgSe4_relaxed.cif,-0.5111611,GaCuSnHgSe4,3.0,1.0
MatterGen-mp20-base,Ga3(HBr2)2_relaxed.cif,0.9954767,-4.160501019312139,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga3(HBr2)2_relaxed.cif,-0.7607403,Ga3(HBr2)2,2.0,0.816496580927726
MatterGen-mp20-base,EuDy2(SbPd)4_relaxed.cif,-0.0009637661,-0.784482073333499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuDy2(SbPd)4_relaxed.cif,-0.939916,EuDy2(SbPd)4,6.818181818181818,2.5873180855923104
MatterGen-mp20-base,GdTmC2_relaxed.cif,2.4557114e-05,-1.3560539898004085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdTmC2_relaxed.cif,-0.19342643,GdTmC2,6.0,0.0
MatterGen-mp20-base,Hf2S5_relaxed.cif,0.9993063,-0.5390508008765983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2S5_relaxed.cif,-1.6272832,Hf2S5,3.142857142857143,2.030381486221699
MatterGen-mp20-base,EuCdGa_relaxed.cif,-0.0016790181,-0.8266712565077812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCdGa_relaxed.cif,-0.43313542,EuCdGa,5.133333333333334,3.703451843288307
MatterGen-mp20-base,Ga5AgSbTe5_relaxed.cif,0.024463035,-0.2598937776790184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga5AgSbTe5_relaxed.cif,-0.3248428,Ga5AgSbTe5,3.6666666666666665,0.4714045207910317
MatterGen-mp20-base,H2C2NF5_relaxed.cif,1.0007606,-2.9052926827078136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H2C2NF5_relaxed.cif,-1.3726083,H2C2NF5,1.5,0.806225774829855
MatterGen-mp20-base,Eu4Zn4Ge3_relaxed.cif,-0.00086726993,-8.404771515446336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu4Zn4Ge3_relaxed.cif,-0.5557153,Eu4Zn4Ge3,5.363636363636363,3.023325299693798
MatterGen-mp20-base,H(ClO)4_relaxed.cif,0.004663367,-1.2944985962339413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H(ClO)4_relaxed.cif,-0.49658224,H(ClO)4,1.2222222222222223,0.41573970964154905
MatterGen-mp20-base,Ga5Pd3_relaxed.cif,-2.862513e-05,-0.0705993303301037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga5Pd3_relaxed.cif,-0.49527857,Ga5Pd3,8.0,1.8708286933869707
MatterGen-mp20-base,Eu5Mg2_relaxed.cif,-0.001265686,-7.010343437635695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu5Mg2_relaxed.cif,-0.0002605617,Eu5Mg2,8.0,2.2677868380553634
MatterGen-mp20-base,Fe2P3O10_relaxed.cif,1.002104,-1.6780343383744625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2P3O10_relaxed.cif,-2.45596,Fe2P3O10,2.066666666666667,1.2892719737209144
MatterGen-mp20-base,EuBiAu2_relaxed.cif,-0.0010071509,-6.098127797381335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuBiAu2_relaxed.cif,-0.6084957,EuBiAu2,8.0,0.0
MatterGen-mp20-base,Gd2NiGeCl_relaxed.cif,1.2096018e-05,-8.046625282021489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2NiGeCl_relaxed.cif,-1.3631498,Gd2NiGeCl,6.0,2.6832815729997477
MatterGen-mp20-base,Ge3SbTe2As_relaxed.cif,0.0043747164,-0.7548352771450484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge3SbTe2As_relaxed.cif,-0.05999866,Ge3SbTe2As,3.857142857142857,1.7261494247992246
MatterGen-mp20-base,Eu2Ga_relaxed.cif,-0.0013921261,-5.625669732443577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Ga_relaxed.cif,-0.39855307,Eu2Ga,2.8333333333333335,1.3437096247164249
MatterGen-mp20-base,ErTmTl2_relaxed.cif,-0.00047175586,-6.748087052947026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErTmTl2_relaxed.cif,-0.30639166,ErTmTl2,8.0,0.0
MatterGen-mp20-base,Gd4Ag2Hg3O11_relaxed.cif,0.99916375,-0.1336970111747534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd4Ag2Hg3O11_relaxed.cif,-2.1862926,Gd4Ag2Hg3O11,2.65,1.3143439428094914
MatterGen-mp20-base,GdFe2Ge3_relaxed.cif,-0.0011555403,-3.696062183640205,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdFe2Ge3_relaxed.cif,-0.04275103,GdFe2Ge3,7.666666666666667,1.3743685418725535
MatterGen-mp20-base,Ge4Te3Se_relaxed.cif,0.9987347,-0.7869134864228751,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge4Te3Se_relaxed.cif,-0.07504019,Ge4Te3Se,3.5,1.3228756555322954
MatterGen-mp20-base,Eu2MgSi2_relaxed.cif,-0.0007452965,-1.202529751712355e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2MgSi2_relaxed.cif,-0.48030934,Eu2MgSi2,4.4,2.939387691339814
MatterGen-mp20-base,Er3Lu3Pt4_relaxed.cif,-0.00082025304,-0.0138787695497767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Lu3Pt4_relaxed.cif,-1.1245514,Er3Lu3Pt4,5.3,1.2688577540449522
MatterGen-mp20-base,EuCdH(SO5)2_relaxed.cif,0.00065888464,-0.4285233224051648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCdH(SO5)2_relaxed.cif,-1.9705404,EuCdH(SO5)2,1.9333333333333333,1.4360439485692011
MatterGen-mp20-base,GaFe7_relaxed.cif,-0.0014626496,-1.3884265380379412e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaFe7_relaxed.cif,-0.070974246,GaFe7,8.0,0.0
MatterGen-mp20-base,H2Ir_relaxed.cif,-4.7840178e-05,-5.559239377604489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H2Ir_relaxed.cif,-0.010670006,H2Ir,2.6666666666666665,1.247219128924647
MatterGen-mp20-base,Eu2SiSb_relaxed.cif,-0.00035639107,-1.827204693808156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2SiSb_relaxed.cif,-0.9138546,Eu2SiSb,6.0,0.0
MatterGen-mp20-base,Gd7Al_relaxed.cif,-0.00047879666,-0.0030220463036123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd7Al_relaxed.cif,-0.15697789,Gd7Al,12.0,0.0
MatterGen-mp20-base,Er4NiSb_relaxed.cif,-0.0006182939,-6.544189503240384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4NiSb_relaxed.cif,-0.5964995,Er4NiSb,4.0,2.6457513110645907
MatterGen-mp20-base,ErTeS2_relaxed.cif,0.9983158,6.070295473273407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErTeS2_relaxed.cif,-1.6353326,ErTeS2,4.5,1.118033988749895
MatterGen-mp20-base,Eu4Cd2Pd3_relaxed.cif,-0.0008245036,-0.0446076450180241,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu4Cd2Pd3_relaxed.cif,-0.6275089,Eu4Cd2Pd3,4.888888888888889,1.852592444503674
MatterGen-mp20-base,Gd2ClO3_relaxed.cif,0.99902594,-0.383244233266776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2ClO3_relaxed.cif,-3.214008,Gd2ClO3,5.666666666666667,2.9814239699997196
MatterGen-mp20-base,Hf11InSn5Sb_relaxed.cif,7.995963e-05,-0.7955159293684229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf11InSn5Sb_relaxed.cif,-0.34536928,Hf11InSn5Sb,8.61111111111111,1.7682033847599496
MatterGen-mp20-base,GdDyCu2_relaxed.cif,-0.00068287924,-0.8677903922783764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdDyCu2_relaxed.cif,-0.19543952,GdDyCu2,8.0,0.0
MatterGen-mp20-base,GaAg2SbS4_relaxed.cif,1.0004444,-0.7867965056713063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaAg2SbS4_relaxed.cif,-0.63827014,GaAg2SbS4,2.875,1.165922381636102
MatterGen-mp20-base,Gd2Te2O_relaxed.cif,0.010377716,-0.0497198858898581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Te2O_relaxed.cif,-2.5578675,Gd2Te2O,4.0,1.7888543819998317
MatterGen-mp20-base,H5C(I2N)2_relaxed.cif,1.0017729,-0.3414987208071282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H5C(I2N)2_relaxed.cif,0.03909631,H5C(I2N)2,1.3333333333333333,0.8498365855987975
MatterGen-mp20-base,Er3(TiSi2)2_relaxed.cif,-0.00027432665,-1.1729184972556406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3(TiSi2)2_relaxed.cif,-0.7554501,Er3(TiSi2)2,4.777777777777778,2.298684540619689
MatterGen-mp20-base,Eu3Cd5Ge4_relaxed.cif,-0.002100911,-0.031703513452557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3Cd5Ge4_relaxed.cif,-0.4158001,Eu3Cd5Ge4,4.75,1.6393596310755
MatterGen-mp20-base,ErB4Ir5_relaxed.cif,-0.0001468733,-2.6445824095275645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErB4Ir5_relaxed.cif,-0.4581629,ErB4Ir5,5.3,4.124318125460256
MatterGen-mp20-base,Ga2FeCoS5_relaxed.cif,0.0001523979,-0.1083208239794704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2FeCoS5_relaxed.cif,-0.8463687,Ga2FeCoS5,3.5555555555555554,0.49690399499995325
MatterGen-mp20-base,ErSc3_relaxed.cif,-0.0014957488,-1.3211951647129798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErSc3_relaxed.cif,0.0077091306,ErSc3,12.0,0.0
MatterGen-mp20-base,Gd3Fe(BC)6_relaxed.cif,0.00046454743,-0.6973889501149999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Fe(BC)6_relaxed.cif,-0.42374957,Gd3Fe(BC)6,3.25,3.031088913245535
MatterGen-mp20-base,Hf2Al3Ga5_relaxed.cif,-0.0011922196,-1.0630722004193725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Al3Ga5_relaxed.cif,-0.3587324,Hf2Al3Ga5,12.0,0.0
MatterGen-mp20-base,ErHfCo(B4Os)3_relaxed.cif,-0.0011403933,-0.6351738500723144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErHfCo(B4Os)3_relaxed.cif,-0.48855984,ErHfCo(B4Os)3,4.777777777777778,3.440858348267116
MatterGen-mp20-base,Gd2InCu3S5O_relaxed.cif,1.0009056,-0.0527469896699599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2InCu3S5O_relaxed.cif,-1.5119241,Gd2InCu3S5O,2.6666666666666665,0.9428090415820632
MatterGen-mp20-base,ErCu5Pb4_relaxed.cif,-0.00030937046,-0.2287002728928352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErCu5Pb4_relaxed.cif,-0.0698905,ErCu5Pb4,4.9,2.0712315177207983
MatterGen-mp20-base,Er3SiS2_relaxed.cif,-0.0010580644,2.2379854476018265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3SiS2_relaxed.cif,-1.773821,Er3SiS2,6.0,0.0
MatterGen-mp20-base,FeCuSbTe_relaxed.cif,-0.0006810352,-6.87286735889961e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeCuSbTe_relaxed.cif,0.0046108663,FeCuSbTe,7.0,1.0
MatterGen-mp20-base,Hf3CuSi5_relaxed.cif,-0.000661809,-8.52020096004597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3CuSi5_relaxed.cif,-0.57443464,Hf3CuSi5,4.444444444444445,3.2010800646417628
MatterGen-mp20-base,EuCdCu_relaxed.cif,-0.0020847544,-0.0293055022255508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCdCu_relaxed.cif,-0.23896785,EuCdCu,5.166666666666667,1.0671873729054746
MatterGen-mp20-base,Fe3SBr4_relaxed.cif,-9.668246e-05,-0.6727728061172937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3SBr4_relaxed.cif,-0.5177264,Fe3SBr4,4.5,1.5
MatterGen-mp20-base,Ga3FeO6_relaxed.cif,0.99920976,-0.350320366952537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga3FeO6_relaxed.cif,-2.1315663,Ga3FeO6,3.8,0.8717797887081347
MatterGen-mp20-base,Er4ScMn5Si3_relaxed.cif,-0.002068393,-0.0200642091574796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4ScMn5Si3_relaxed.cif,-0.38467437,Er4ScMn5Si3,4.076923076923077,2.2689048005773267
MatterGen-mp20-base,ErRh3_relaxed.cif,-0.0010215789,-9.865049973400746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErRh3_relaxed.cif,-0.56107426,ErRh3,12.0,0.0
MatterGen-mp20-base,EuYC3_relaxed.cif,0.0008553304,-0.4933929737143372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuYC3_relaxed.cif,0.024521485,EuYC3,4.4,2.939387691339814
MatterGen-mp20-base,Eu6Ga7_relaxed.cif,-0.0015417077,-8.198801259721795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu6Ga7_relaxed.cif,-0.53821146,Eu6Ga7,6.769230769230769,3.598158634931231
MatterGen-mp20-base,GdCu3SeS3_relaxed.cif,0.008913726,-0.0427213489238499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdCu3SeS3_relaxed.cif,-1.0482664,GdCu3SeS3,3.8125,1.6286017775994228
MatterGen-mp20-base,Eu3SeN2_relaxed.cif,-0.0002835095,-1.1152756584172553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3SeN2_relaxed.cif,-1.6051112,Eu3SeN2,4.0,1.9148542155126762
MatterGen-mp20-base,Er4Zn4Ge3_relaxed.cif,-0.0014344752,-7.568141103204149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4Zn4Ge3_relaxed.cif,-0.6282969,Er4Zn4Ge3,4.7272727272727275,2.04898684901539
MatterGen-mp20-base,ErLu3Al5Co3_relaxed.cif,0.00026924163,-0.0484147559068029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErLu3Al5Co3_relaxed.cif,-0.53855604,ErLu3Al5Co3,3.9166666666666665,1.7539637649874324
MatterGen-mp20-base,Hf3ZrSn6_relaxed.cif,0.0011336133,-0.5171361706878798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3ZrSn6_relaxed.cif,-0.35137442,Hf3ZrSn6,7.3,1.8466185312619388
MatterGen-mp20-base,GdCoP_relaxed.cif,-0.0008648969,2.6768611785784264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdCoP_relaxed.cif,-1.1397867,GdCoP,6.0,4.242640687119285
MatterGen-mp20-base,Hf3Cu4Si5_relaxed.cif,-0.0003330186,-1.5829326174887115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Cu4Si5_relaxed.cif,-0.42571875,Hf3Cu4Si5,8.0,2.70801280154532
MatterGen-mp20-base,ErMg2Cd3_relaxed.cif,-0.0007307604,-0.2125804997084863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMg2Cd3_relaxed.cif,-0.21495458,ErMg2Cd3,10.333333333333334,1.7950549357115013
MatterGen-mp20-base,FeMo2O5_relaxed.cif,0.9974071,-0.3280401093853138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeMo2O5_relaxed.cif,-1.7679384,FeMo2O5,2.625,0.9921567416492215
MatterGen-mp20-base,Hf2Ti2CN_relaxed.cif,-0.0020392984,-0.1025890724590143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Ti2CN_relaxed.cif,-0.9898635,Hf2Ti2CN,3.3333333333333335,1.49071198499986
MatterGen-mp20-base,EuS_relaxed.cif,-0.0016590282,-9.057776059809393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuS_relaxed.cif,-2.3294246,EuS,6.0,0.0
MatterGen-mp20-base,Ga6Ni7Sn2Pd_relaxed.cif,0.00019651279,-0.380280174140437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga6Ni7Sn2Pd_relaxed.cif,-0.32454717,Ga6Ni7Sn2Pd,5.25,1.920286436967152
MatterGen-mp20-base,Eu2Ga3_relaxed.cif,-0.0009472966,-1.87699698161791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Ga3_relaxed.cif,-0.61674285,Eu2Ga3,7.2,4.261455150532504
MatterGen-mp20-base,Fe2Mo(OF2)3_relaxed.cif,1.0003253,-1.481213630718659,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2Mo(OF2)3_relaxed.cif,-2.3972156,Fe2Mo(OF2)3,2.5833333333333335,1.3819269959814167
MatterGen-mp20-base,GdCu4Si5_relaxed.cif,-0.00032163784,-0.0792234238137169,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdCu4Si5_relaxed.cif,-0.27262697,GdCu4Si5,5.8,3.4583232931581165
MatterGen-mp20-base,Er2Si3Rh_relaxed.cif,0.00038004667,-2.005788872366068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2Si3Rh_relaxed.cif,-0.9226401,Er2Si3Rh,6.0,4.242640687119285
MatterGen-mp20-base,FeSb(PbO3)2_relaxed.cif,0.99954605,-2.934399749702064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeSb(PbO3)2_relaxed.cif,-1.7411975,FeSb(PbO3)2,3.4,1.7435595774162693
MatterGen-mp20-base,GeH3Pb5O9_relaxed.cif,0.9982759,-0.0671966511779863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GeH3Pb5O9_relaxed.cif,-1.5824896,GeH3Pb5O9,1.8888888888888888,1.048220125784067
MatterGen-mp20-base,GdSn_relaxed.cif,0.00016098842,-6.098448709711547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdSn_relaxed.cif,-0.73424506,GdSn,7.0,1.0
MatterGen-mp20-base,HPd3_relaxed.cif,-0.0013269857,-1.05372263930203e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/HPd3_relaxed.cif,-0.09074057,HPd3,4.5,3.24037034920393
MatterGen-mp20-base,Fe4(PbN)5_relaxed.cif,-0.00089907646,-1.991660879222676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe4(PbN)5_relaxed.cif,0.32954857,Fe4(PbN)5,2.7857142857142856,0.6738557951469003
MatterGen-mp20-base,GdMg(TiS2)4_relaxed.cif,0.00059364736,-0.1179693239613191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdMg(TiS2)4_relaxed.cif,-1.8312457,GdMg(TiS2)4,4.5,1.546886273407694
MatterGen-mp20-base,Fe7Si_relaxed.cif,-3.0551106e-05,-0.0275831326501865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe7Si_relaxed.cif,-0.053113878,Fe7Si,12.0,0.0
MatterGen-mp20-base,GaTe6MoWI3_relaxed.cif,-0.014556706,-0.9993772848049411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaTe6MoWI3_relaxed.cif,-0.44684193,GaTe6MoWI3,3.6666666666666665,1.4337208778404378
MatterGen-mp20-base,Eu2HoLu2RuO12_relaxed.cif,0.00051947683,-0.0390192091004699,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2HoLu2RuO12_relaxed.cif,-2.959801,Eu2HoLu2RuO12,2.888888888888889,1.4487116456005886
MatterGen-mp20-base,Ga3Pb_relaxed.cif,-0.0006005019,-1.0286353639123476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga3Pb_relaxed.cif,-0.006150484,Ga3Pb,5.0,1.0
MatterGen-mp20-base,Gd2HoMg_relaxed.cif,-0.00062046945,-9.530808219491345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2HoMg_relaxed.cif,-0.0062328577,Gd2HoMg,12.0,0.0
MatterGen-mp20-base,EuAgPb_relaxed.cif,-0.0006884411,-0.0150225376826006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuAgPb_relaxed.cif,-0.416739,EuAgPb,6.0,4.242640687119285
MatterGen-mp20-base,Fe7S8_relaxed.cif,0.00079493225,-0.0494269911863698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe7S8_relaxed.cif,-0.65161437,Fe7S8,4.133333333333334,0.8055363982396382
MatterGen-mp20-base,FeH2O3F_relaxed.cif,-0.0018086918,-9.103421353446456e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeH2O3F_relaxed.cif,-1.3904481,FeH2O3F,1.8571428571428572,1.4069796859708719
MatterGen-mp20-base,GdCo(BRu)2_relaxed.cif,-0.00072045624,-0.1883632453362725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdCo(BRu)2_relaxed.cif,-0.3167718,GdCo(BRu)2,5.0,2.309401076758503
MatterGen-mp20-base,GaAgGe3Te4_relaxed.cif,1.0020589,-0.0656338869254047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaAgGe3Te4_relaxed.cif,-0.22930446,GaAgGe3Te4,3.2222222222222223,0.7856742013183862
MatterGen-mp20-base,Ga3Se4_relaxed.cif,0.99939525,-0.7120614775258586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga3Se4_relaxed.cif,-0.7129476,Ga3Se4,3.2857142857142856,0.6998542122237652
MatterGen-mp20-base,EuTm2Zn2SnGeP_relaxed.cif,0.00039887428,-0.0438139343962727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuTm2Zn2SnGeP_relaxed.cif,-0.7438265,EuTm2Zn2SnGeP,4.75,2.0463381929681126
MatterGen-mp20-base,Er5Co_relaxed.cif,-0.0011354536,-9.394964005214537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er5Co_relaxed.cif,-0.13854995,Er5Co,3.6666666666666665,3.299831645537222
MatterGen-mp20-base,Fe4Si2Ni3Ge2_relaxed.cif,-0.0005959198,-0.0595818123445666,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe4Si2Ni3Ge2_relaxed.cif,-0.28908032,Fe4Si2Ni3Ge2,7.636363636363637,2.5324342322152944
MatterGen-mp20-base,Gd2ErIn_relaxed.cif,-0.0002130568,-5.5292484713924484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2ErIn_relaxed.cif,-0.2534676,Gd2ErIn,12.0,0.0
MatterGen-mp20-base,Er2ZnCd_relaxed.cif,-0.0012054481,-5.3465138785340745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2ZnCd_relaxed.cif,-0.31874663,Er2ZnCd,8.0,0.0
MatterGen-mp20-base,HC4O7F6_relaxed.cif,1.0003852,-1.0232078133991591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/HC4O7F6_relaxed.cif,-1.7064008,HC4O7F6,1.3333333333333333,0.816496580927726
MatterGen-mp20-base,GaTeIO6_relaxed.cif,1.0005838,-1.012807379503758,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaTeIO6_relaxed.cif,-1.3889837,GaTeIO6,2.6666666666666665,1.247219128924647
MatterGen-mp20-base,ErNi5B4_relaxed.cif,-0.0015649274,-0.1154367930269439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErNi5B4_relaxed.cif,-0.45211005,ErNi5B4,5.2,2.227105745132009
MatterGen-mp20-base,GdDyMn10_relaxed.cif,-0.003031198,-1.8675550598147255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdDyMn10_relaxed.cif,-0.030028254,GdDyMn10,8.0,3.1622776601683795
MatterGen-mp20-base,Gd2Fe5Co3P_relaxed.cif,-0.00087858737,-0.0333541011383726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Fe5Co3P_relaxed.cif,-0.31889296,Gd2Fe5Co3P,6.363636363636363,1.2264306875665492
MatterGen-mp20-base,Gd3Lu5_relaxed.cif,-0.00034748018,-5.492290645358878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Lu5_relaxed.cif,-0.034368947,Gd3Lu5,12.0,0.0
MatterGen-mp20-base,GaIr2Os_relaxed.cif,-0.0015706383,-2.294808261326848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaIr2Os_relaxed.cif,-0.12958936,GaIr2Os,12.0,0.0
MatterGen-mp20-base,GdC6_relaxed.cif,0.0014269762,-4.79807914237515e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdC6_relaxed.cif,-0.026170492,GdC6,4.571428571428571,4.686062704816208
MatterGen-mp20-base,GdRe2O3_relaxed.cif,-0.0018368289,-1.4573496687988456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdRe2O3_relaxed.cif,-2.0032184,GdRe2O3,3.0833333333333335,2.1778557242286634
MatterGen-mp20-base,Eu2Br5Cl_relaxed.cif,0.99787116,-0.06064990671951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Br5Cl_relaxed.cif,-2.2626696,Eu2Br5Cl,3.125,1.6153559979150107
MatterGen-mp20-base,Fe2SOF6_relaxed.cif,1.0026094,-0.4680658418102025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2SOF6_relaxed.cif,-2.3822737,Fe2SOF6,2.2,1.7204650534085253
MatterGen-mp20-base,H9Os2_relaxed.cif,0.9973843,-1.6486997886036103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/H9Os2_relaxed.cif,0.025521025,H9Os2,2.0,1.2060453783110545
MatterGen-mp20-base,Eu3CuBrO3_relaxed.cif,-0.0031541958,-1.1990697586109151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3CuBrO3_relaxed.cif,-2.5639756,Eu3CuBrO3,5.0,0.7071067811865476
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MatterGen-mp20-base,Eu6SnAs5_relaxed.cif,-6.656349e-05,-0.0066265722845301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu6SnAs5_relaxed.cif,-1.2013384,Eu6SnAs5,4.0,1.7795130420052185
MatterGen-mp20-base,EuHfO3_relaxed.cif,0.99862087,-3.838547005323928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuHfO3_relaxed.cif,-3.7935734,EuHfO3,3.2,1.6
MatterGen-mp20-base,ErMn7Al8_relaxed.cif,-0.0009697452,-0.0159976298084253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMn7Al8_relaxed.cif,-0.2844391,ErMn7Al8,6.4375,3.334830392988525
MatterGen-mp20-base,GdDyTaO7_relaxed.cif,0.99973524,-1.7066613654369724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdDyTaO7_relaxed.cif,-3.0495965,GdDyTaO7,2.3,1.4866068747318506
MatterGen-mp20-base,Fe9Ni3AsPN_relaxed.cif,-0.0004798919,-0.0221957485674466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe9Ni3AsPN_relaxed.cif,-0.18871233,Fe9Ni3AsPN,4.4,3.1368774282716245
MatterGen-mp20-base,Er4Mg2C_relaxed.cif,-0.00036676228,-7.026356553096498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4Mg2C_relaxed.cif,-0.17915574,Er4Mg2C,5.142857142857143,4.61143211187685
MatterGen-mp20-base,EuMgAs2_relaxed.cif,-0.0019751973,-8.21643058199928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuMgAs2_relaxed.cif,-0.7055558,EuMgAs2,4.5,1.5
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MatterGen-mp20-base,Er4Mn2Bi3_relaxed.cif,-0.0022278577,-0.61138843242924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er4Mn2Bi3_relaxed.cif,-0.3864426,Er4Mn2Bi3,6.888888888888889,1.7916128329552332
MatterGen-mp20-base,Hf4GaNi3_relaxed.cif,-8.1799924e-05,-1.0175879660815066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4GaNi3_relaxed.cif,-0.48657846,Hf4GaNi3,7.25,1.3919410907075054
MatterGen-mp20-base,Hf2TaAl2Ga4CuSi_relaxed.cif,-0.0010404065,-0.0412729836905145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2TaAl2Ga4CuSi_relaxed.cif,-0.40786177,Hf2TaAl2Ga4CuSi,6.545454545454546,4.5798697155672725
MatterGen-mp20-base,ErMn6(NiSn)2_relaxed.cif,-0.00090041384,-0.0740386807899408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErMn6(NiSn)2_relaxed.cif,-0.1251834,ErMn6(NiSn)2,5.818181818181818,2.4796693994519736
MatterGen-mp20-base,Er3(SnPt2)2_relaxed.cif,0.00050607696,-0.369287039505133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3(SnPt2)2_relaxed.cif,-1.0832182,Er3(SnPt2)2,6.111111111111111,1.852592444503674
MatterGen-mp20-base,EuErC2O5_relaxed.cif,1.0002829,-1.051456267593552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuErC2O5_relaxed.cif,-2.6644695,EuErC2O5,2.111111111111111,1.594744454934147
MatterGen-mp20-base,ErBIr3_relaxed.cif,-0.000961449,-8.95410574150485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErBIr3_relaxed.cif,-0.77595127,ErBIr3,4.8,3.919183588453085
MatterGen-mp20-base,Fe2CoPbO7_relaxed.cif,0.99297833,-0.0848331370983525,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2CoPbO7_relaxed.cif,-1.222842,Fe2CoPbO7,2.6363636363636362,1.2264306875665492
MatterGen-mp20-base,Er5Mn3Ge4_relaxed.cif,-0.0016196817,-0.0118401818336981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er5Mn3Ge4_relaxed.cif,-0.5756611,Er5Mn3Ge4,5.416666666666667,2.2157893000513886
MatterGen-mp20-base,Eu2YSO4_relaxed.cif,0.0029795393,-0.2501334342258478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2YSO4_relaxed.cif,-3.158636,Eu2YSO4,4.75,1.3919410907075054
MatterGen-mp20-base,Fe3(CoO2)4_relaxed.cif,0.00029662997,-0.6516180167074856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3(CoO2)4_relaxed.cif,-1.4903586,Fe3(CoO2)4,3.6,0.7118052168020874
MatterGen-mp20-base,Gd14Ru5_relaxed.cif,-0.00022694841,-0.0093080627434756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd14Ru5_relaxed.cif,-0.30210876,Gd14Ru5,3.0526315789473686,1.637510440642531
MatterGen-mp20-base,FeCuO4_relaxed.cif,-0.0024629682,-1.791295020013258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeCuO4_relaxed.cif,-0.9429139,FeCuO4,4.0,1.4142135623730951
MatterGen-mp20-base,Gd3Dy_relaxed.cif,-0.00078625605,-0.0079998361372207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd3Dy_relaxed.cif,-0.005342424,Gd3Dy,12.0,0.0
MatterGen-mp20-base,Fe3CuSn3O13_relaxed.cif,0.99865043,-0.0415399346552427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3CuSn3O13_relaxed.cif,-1.6322241,Fe3CuSn3O13,3.55,1.7741194999210173
MatterGen-mp20-base,Gd5Ru6_relaxed.cif,-0.00054425,-0.0426020769397728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd5Ru6_relaxed.cif,-0.28251672,Gd5Ru6,3.8181818181818183,1.5266232385224239
MatterGen-mp20-base,Fe2As3S_relaxed.cif,0.052453868,-0.7940849884648306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2As3S_relaxed.cif,-0.36714,Fe2As3S,3.0833333333333335,0.9537935951882998
MatterGen-mp20-base,Fe2Ni15BP2_relaxed.cif,-5.0973147e-05,-0.7692054194457837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2Ni15BP2_relaxed.cif,-0.16190174,Fe2Ni15BP2,7.75,2.9811910371527683
MatterGen-mp20-base,EuP4Ir4Rh_relaxed.cif,0.0005468875,-0.4332760082952295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuP4Ir4Rh_relaxed.cif,-0.7475753,EuP4Ir4Rh,5.6,3.6932370625238775
MatterGen-mp20-base,GdAl5Cu2_relaxed.cif,0.00029674172,-2.434114930369363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdAl5Cu2_relaxed.cif,-0.29784867,GdAl5Cu2,7.5,3.570714214271425
MatterGen-mp20-base,Eu5S2O5_relaxed.cif,-0.003433764,-0.1928382261212612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu5S2O5_relaxed.cif,-2.86987,Eu5S2O5,4.0,1.4142135623730951
MatterGen-mp20-base,Hf13MnSn4_relaxed.cif,0.00038266927,-0.0111554101031487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf13MnSn4_relaxed.cif,-0.2160964,Hf13MnSn4,10.666666666666666,1.6666666666666667
MatterGen-mp20-base,Hf3CS4_relaxed.cif,-0.002514653,-0.0316468277811696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3CS4_relaxed.cif,-1.7659655,Hf3CS4,4.5,1.5
MatterGen-mp20-base,Hf4As5P_relaxed.cif,-0.0013414547,-3.004501423350003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4As5P_relaxed.cif,-0.797122,Hf4As5P,7.2,1.1661903789690602
MatterGen-mp20-base,Gd2Cd2As3O_relaxed.cif,-0.0011800192,-0.0110032495838615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Cd2As3O_relaxed.cif,-1.0865042,Gd2Cd2As3O,4.375,2.1758618981911515
MatterGen-mp20-base,Eu2WO5_relaxed.cif,-0.0016056895,-1.2210870683980064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2WO5_relaxed.cif,-2.940268,Eu2WO5,1.875,0.7806247497997998
MatterGen-mp20-base,EuCuO2_relaxed.cif,-0.00289971,-1.26644204518193e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuCuO2_relaxed.cif,-2.1526592,EuCuO2,4.0,2.449489742783178
MatterGen-mp20-base,Gd4Zn3P5Cl_relaxed.cif,0.0008781329,-0.5166159023332328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd4Zn3P5Cl_relaxed.cif,-1.2042509,Gd4Zn3P5Cl,4.769230769230769,1.3674145257408599
MatterGen-mp20-base,Hf2Mg_relaxed.cif,0.00026254728,-8.177044920662058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2Mg_relaxed.cif,0.0924654,Hf2Mg,10.0,1.4142135623730951
MatterGen-mp20-base,EuAlZn3Si4Ni_relaxed.cif,0.00034680218,-2.0084140762418587,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuAlZn3Si4Ni_relaxed.cif,-0.21617061,EuAlZn3Si4Ni,4.6,2.1071307505705477
MatterGen-mp20-base,ErFe3Si2_relaxed.cif,0.000115163624,-0.3436138051927724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErFe3Si2_relaxed.cif,-0.4739953,ErFe3Si2,5.5,2.140872096444188
MatterGen-mp20-base,Hf2ZrN3_relaxed.cif,-0.00082365423,-1.6476611678461668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2ZrN3_relaxed.cif,-1.904605,Hf2ZrN3,6.0,0.0
MatterGen-mp20-base,HPdO2_relaxed.cif,-0.0009600073,-1.6341937738298034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/HPdO2_relaxed.cif,-1.0124682,HPdO2,1.75,1.299038105676658
MatterGen-mp20-base,Fe3Cu4NiO12_relaxed.cif,0.00027238578,-1.9629176445086805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Cu4NiO12_relaxed.cif,-1.1546746,Fe3Cu4NiO12,3.5,0.8660254037844386
MatterGen-mp20-base,Hf3Co2Sn5_relaxed.cif,0.0004456602,-0.0726474127788778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Co2Sn5_relaxed.cif,-0.39731336,Hf3Co2Sn5,4.4,2.65329983228432
MatterGen-mp20-base,Eu2RhC3_relaxed.cif,0.00011403859,-1.3077160865356008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2RhC3_relaxed.cif,-0.16716239,Eu2RhC3,2.6666666666666665,1.699673171197595
MatterGen-mp20-base,EuAlSb2_relaxed.cif,-0.0006542653,-1.1702781923935022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuAlSb2_relaxed.cif,-0.68341017,EuAlSb2,3.5,1.8027756377319946
MatterGen-mp20-base,FeRe3Si5C_relaxed.cif,0.0011091866,-0.1371994440574482,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeRe3Si5C_relaxed.cif,-0.28646758,FeRe3Si5C,3.7,2.0024984394500787
MatterGen-mp20-base,GaSbTe_relaxed.cif,0.0016975291,-0.1572366201731605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaSbTe_relaxed.cif,-0.24709898,GaSbTe,2.6666666666666665,0.9428090415820635
MatterGen-mp20-base,Er3Co2Ge7_relaxed.cif,-0.00063170865,1.779215696779698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Co2Ge7_relaxed.cif,-0.5768397,Er3Co2Ge7,5.833333333333333,3.9965262694272665
MatterGen-mp20-base,Gd2SnI2_relaxed.cif,0.0009362325,-3.2571533985463326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2SnI2_relaxed.cif,-1.270728,Gd2SnI2,4.8,1.469693845669907
MatterGen-mp20-base,FeAs2(RhS2)3_relaxed.cif,0.99770224,-1.054928527713808e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeAs2(RhS2)3_relaxed.cif,-0.7461195,FeAs2(RhS2)3,4.666666666666667,0.9428090415820634
MatterGen-mp20-base,Ga2Ni_relaxed.cif,-0.0016952753,-0.0245664251648625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga2Ni_relaxed.cif,-0.3198455,Ga2Ni,6.0,1.9436506316151
MatterGen-mp20-base,Ga5Fe9_relaxed.cif,-0.00078302994,-5.0869479305754443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga5Fe9_relaxed.cif,-0.10400784,Ga5Fe9,12.0,0.0
MatterGen-mp20-base,GdBRh3_relaxed.cif,-0.0013435334,-8.606730453881006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdBRh3_relaxed.cif,-0.7214395,GdBRh3,4.8,3.919183588453085
MatterGen-mp20-base,Ga6Fe_relaxed.cif,-0.00043909252,-1.3232469153809026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga6Fe_relaxed.cif,-0.1344896,Ga6Fe,2.7142857142857144,2.249716535431946
MatterGen-mp20-base,GdFe4Sn_relaxed.cif,-8.286908e-05,-6.762188464902798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdFe4Sn_relaxed.cif,-0.042335555,GdFe4Sn,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Eu2Rh3_relaxed.cif,-0.0035006814,-6.362016811097145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu2Rh3_relaxed.cif,-0.48464492,Eu2Rh3,5.6,1.9595917942265424
MatterGen-mp20-base,GdLuHg2_relaxed.cif,-0.00154832,4.056332733254721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdLuHg2_relaxed.cif,-0.50026023,GdLuHg2,8.0,0.0
MatterGen-mp20-base,Eu3Hg_relaxed.cif,-0.0011727959,-0.6990015920504667,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3Hg_relaxed.cif,-0.28670454,Eu3Hg,12.0,0.0
MatterGen-mp20-base,GdErAu2_relaxed.cif,-0.000698749,-0.5024697929316743,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdErAu2_relaxed.cif,-0.9161793,GdErAu2,8.0,0.0
MatterGen-mp20-base,Hf3VGeO6F_relaxed.cif,0.9995848,-0.1648411996363307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3VGeO6F_relaxed.cif,-3.0637734,Hf3VGeO6F,2.75,0.924211375534118
MatterGen-mp20-base,Er8Bi3Pd5_relaxed.cif,-0.00057184324,-0.1311172162401968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er8Bi3Pd5_relaxed.cif,-0.8408011,Er8Bi3Pd5,6.375,1.3169567191065923
MatterGen-mp20-base,GdMn6O13_relaxed.cif,0.00018245354,-0.0505641396484892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdMn6O13_relaxed.cif,-1.8980745,GdMn6O13,3.2,1.469693845669907
MatterGen-mp20-base,Fe3Cu3P2_relaxed.cif,0.00012313202,-1.7354371680205332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Cu3P2_relaxed.cif,-0.22156745,Fe3Cu3P2,4.375,2.2325713874364688
MatterGen-mp20-base,Gd2Dy2Al2InGe3_relaxed.cif,-0.000115416944,-1.1798634106582821e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2Dy2Al2InGe3_relaxed.cif,-0.70268893,Gd2Dy2Al2InGe3,4.9,2.3430749027719964
MatterGen-mp20-base,FeRu_relaxed.cif,-0.00065374374,-9.437096962914838e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeRu_relaxed.cif,-0.02645439,FeRu,12.0,0.0
MatterGen-mp20-base,HBrF_relaxed.cif,0.9982989,-0.4706822157788505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/HBrF_relaxed.cif,-1.2925967,HBrF,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,Er2Si5Ni_relaxed.cif,-0.0005972199,-0.3765730936829923,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2Si5Ni_relaxed.cif,-0.55434966,Er2Si5Ni,6.5,2.692582403567252
MatterGen-mp20-base,Fe5N4_relaxed.cif,-0.002291225,-0.1091283250481048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe5N4_relaxed.cif,-0.092596106,Fe5N4,3.7777777777777777,0.9162456945817024
MatterGen-mp20-base,Fe3Si_relaxed.cif,-0.00023113936,-2.0628018271411282e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Si_relaxed.cif,-0.24803956,Fe3Si,8.0,0.0
MatterGen-mp20-base,ErZn_relaxed.cif,-0.0014185496,-3.588660135777498e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErZn_relaxed.cif,-0.33871114,ErZn,8.0,0.0
MatterGen-mp20-base,ErLu2Pd_relaxed.cif,1.8030405e-05,-6.948655835796895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErLu2Pd_relaxed.cif,-0.4970177,ErLu2Pd,3.0,1.7320508075688772
MatterGen-mp20-base,Fe11Re_relaxed.cif,-0.0015920587,7.799019297313256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe11Re_relaxed.cif,-0.026157677,Fe11Re,8.0,0.0
MatterGen-mp20-base,GdAlGaO4_relaxed.cif,0.999431,-10.6678060097958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdAlGaO4_relaxed.cif,-3.1506042,GdAlGaO4,3.4285714285714284,1.761261143705422
MatterGen-mp20-base,GdI2_relaxed.cif,0.99966586,-0.1628668294476931,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdI2_relaxed.cif,-1.5307131,GdI2,4.0,1.4142135623730951
MatterGen-mp20-base,FeCo3Sn8_relaxed.cif,0.00032255054,-0.0280844322770638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/FeCo3Sn8_relaxed.cif,-0.03581211,FeCo3Sn8,4.083333333333333,1.8008485654145256
MatterGen-mp20-base,Er3Al_relaxed.cif,-0.0008674599,-5.39147492263768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Al_relaxed.cif,-0.17376941,Er3Al,12.0,0.0
MatterGen-mp20-base,Eu3Ni7SnSb_relaxed.cif,-0.0008445643,-8.010722849913384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Eu3Ni7SnSb_relaxed.cif,-0.40734607,Eu3Ni7SnSb,5.25,1.8763883748662837
MatterGen-mp20-base,Hf4CoSb4_relaxed.cif,-0.00058816,-1.374782838849255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4CoSb4_relaxed.cif,-0.47518843,Hf4CoSb4,5.555555555555555,3.5311663515712675
MatterGen-mp20-base,ErIn2Ag_relaxed.cif,0.0010042898,-5.5601558285564256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErIn2Ag_relaxed.cif,-0.348993,ErIn2Ag,12.0,0.0
MatterGen-mp20-base,EuSnGeRh2_relaxed.cif,-0.0003418103,-0.059677150845146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuSnGeRh2_relaxed.cif,-0.71661615,EuSnGeRh2,5.8,3.124099870362662
MatterGen-mp20-base,ErOs_relaxed.cif,-0.00038580224,-6.399344016878271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErOs_relaxed.cif,-0.15833648,ErOs,8.0,0.0
MatterGen-mp20-base,Gd2CdHg_relaxed.cif,-0.00085928664,-4.3604511399219074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2CdHg_relaxed.cif,-0.4674414,Gd2CdHg,8.0,0.0
MatterGen-mp20-base,Fe2O3_relaxed.cif,0.99926233,-1.0766300773731576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe2O3_relaxed.cif,-1.7510073,Fe2O3,3.75,1.1779218989389746
MatterGen-mp20-base,Hf3Co_relaxed.cif,-0.0007889271,-6.08577940538658e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf3Co_relaxed.cif,-0.2516994,Hf3Co,3.0,1.7320508075688772
MatterGen-mp20-base,EuNi3Pt5_relaxed.cif,-0.001958374,-0.4035176547452333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuNi3Pt5_relaxed.cif,-0.36040646,EuNi3Pt5,7.0,1.3333333333333333
MatterGen-mp20-base,Er2Sn2Rh5_relaxed.cif,-2.3327768e-05,-6.893190695811989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er2Sn2Rh5_relaxed.cif,-0.71490157,Er2Sn2Rh5,6.222222222222222,1.3966450099973928
MatterGen-mp20-base,ErLuMgRu_relaxed.cif,-0.0001982674,-1.041915740503978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErLuMgRu_relaxed.cif,-0.2730933,ErLuMgRu,8.0,0.0
MatterGen-mp20-base,EuSiPt3_relaxed.cif,-0.001015909,-0.013316217272489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuSiPt3_relaxed.cif,-0.95830905,EuSiPt3,3.6,2.5768197453450257
MatterGen-mp20-base,Er5CuSn2Ge3_relaxed.cif,-3.535673e-05,-1.0962944186122932,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er5CuSn2Ge3_relaxed.cif,-0.7287333,Er5CuSn2Ge3,5.2727272727272725,1.7627926754241197
MatterGen-mp20-base,Gd2(SiIr)5_relaxed.cif,0.0005711317,-0.0846177651071464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2(SiIr)5_relaxed.cif,-0.9439112,Gd2(SiIr)5,5.75,3.243583409338094
MatterGen-mp20-base,GaCoPb3O5_relaxed.cif,0.9991435,-0.4392363799588762,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GaCoPb3O5_relaxed.cif,-1.4978731,GaCoPb3O5,2.4,1.019803902718557
MatterGen-mp20-base,Fe3Co(PO2)3_relaxed.cif,0.99893963,-0.6777532080371177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe3Co(PO2)3_relaxed.cif,-1.5043241,Fe3Co(PO2)3,2.3846153846153846,1.3323467750529825
MatterGen-mp20-base,Ga5Se3_relaxed.cif,0.00043557957,-0.0488486833547032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ga5Se3_relaxed.cif,-0.58571726,Ga5Se3,4.0,0.0
MatterGen-mp20-base,Gd4Si4RuRh3_relaxed.cif,0.00074793026,-1.0161861802993357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd4Si4RuRh3_relaxed.cif,-0.95832527,Gd4Si4RuRh3,5.666666666666667,2.357022603955158
MatterGen-mp20-base,GdO2_relaxed.cif,0.01698926,-1.73135634537105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/GdO2_relaxed.cif,-3.0545256,GdO2,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,EuH3_relaxed.cif,-0.0015689842,-1.4053028675507702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuH3_relaxed.cif,-0.5927553,EuH3,8.0,0.0
MatterGen-mp20-base,Er3Mn2(NiGe)3_relaxed.cif,-0.00092726946,-0.0720680796476615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er3Mn2(NiGe)3_relaxed.cif,-0.56715083,Er3Mn2(NiGe)3,5.818181818181818,2.6906633794452257
MatterGen-mp20-base,EuZnO3_relaxed.cif,-0.004481714,-5.040748700712732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/EuZnO3_relaxed.cif,-2.1940594,EuZnO3,3.4,1.7435595774162693
MatterGen-mp20-base,ErTaF8_relaxed.cif,1.002039,-0.2325638008217203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/ErTaF8_relaxed.cif,-3.7999368,ErTaF8,2.8,2.6381811916545836
MatterGen-mp20-base,Fe11Mo_relaxed.cif,-0.0013138279,-1.0298648522006153e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Fe11Mo_relaxed.cif,-0.031907648,Fe11Mo,8.0,0.0
MatterGen-mp20-base,Ge5Ru_relaxed.cif,-0.0021293163,-0.631058862941167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Ge5Ru_relaxed.cif,-0.06969041,Ge5Ru,4.0,1.9148542155126762
MatterGen-mp20-base,Gd2NiRh_relaxed.cif,-0.00080325454,-5.90239201595138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2NiRh_relaxed.cif,-0.58719176,Gd2NiRh,8.0,0.0
MatterGen-mp20-base,Gd2SF3_relaxed.cif,1.000166,-1.035181146469489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Gd2SF3_relaxed.cif,-3.680672,Gd2SF3,7.0,1.4142135623730951
MatterGen-mp20-base,Er6CoTe_relaxed.cif,-0.00024284422,-7.325126891259964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Er6CoTe_relaxed.cif,-0.4672317,Er6CoTe,2.625,2.2325713874364688
MatterGen-mp20-base,Hf2InRe_relaxed.cif,-0.0008857511,-1.0112916066410274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf2InRe_relaxed.cif,-0.23001465,Hf2InRe,12.0,0.0
MatterGen-mp20-base,Hf4Ge3Pt4_relaxed.cif,-2.9198825e-05,-0.4103676392999351,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part0/Hf4Ge3Pt4_relaxed.cif,-0.94825006,Hf4Ge3Pt4,5.363636363636363,1.7200807207658637
MatterGen-mp20-base,BaY(CuO2)2_relaxed.cif,-0.0008792691,-4.579731048055431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaY(CuO2)2_relaxed.cif,-2.2783957,BaY(CuO2)2,4.0,1.9364916731037085
MatterGen-mp20-base,BaSc2AgO5_relaxed.cif,1.0016073,-3.3626367441979186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSc2AgO5_relaxed.cif,-2.9362807,BaSc2AgO5,3.5555555555555554,1.7708197167232476
MatterGen-mp20-base,BaAlGa_relaxed.cif,-0.0010120198,-3.4288693745886614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAlGa_relaxed.cif,-0.38627928,BaAlGa,6.0,4.242640687119285
MatterGen-mp20-base,Bi2Te3S_relaxed.cif,0.9990953,-0.284062022790139,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2Te3S_relaxed.cif,-0.44497716,Bi2Te3S,4.5,1.5
MatterGen-mp20-base,AlCd2PS4_relaxed.cif,0.99996006,-0.3358283176359946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCd2PS4_relaxed.cif,-0.95732665,AlCd2PS4,2.25,1.1989578808281798
MatterGen-mp20-base,Ba2C2O7_relaxed.cif,0.9997417,-0.1118708469661992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2C2O7_relaxed.cif,-2.4732962,Ba2C2O7,2.4545454545454546,2.147456692912312
MatterGen-mp20-base,Ag3HgO4_relaxed.cif,-0.004153479,-1.651618608673143e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag3HgO4_relaxed.cif,-0.45640847,Ag3HgO4,3.5,0.7071067811865476
MatterGen-mp20-base,Al3IO5_relaxed.cif,0.9998672,-0.5222370067838195,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al3IO5_relaxed.cif,-2.6996555,Al3IO5,2.6666666666666665,0.816496580927726
MatterGen-mp20-base,Ba2NdY2Cu3ClO9_relaxed.cif,0.058554776,-2.3112209108399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NdY2Cu3ClO9_relaxed.cif,-2.624169,Ba2NdY2Cu3ClO9,2.7777777777777777,1.4740554623801776
MatterGen-mp20-base,B6HO12_relaxed.cif,0.9991616,-0.301752091995451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B6HO12_relaxed.cif,-2.2327166,B6HO12,2.0526315789473686,0.8254940600714802
MatterGen-mp20-base,Al3Cu2Ni7_relaxed.cif,0.0012013726,-4.9357451510294454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al3Cu2Ni7_relaxed.cif,-0.39750826,Al3Cu2Ni7,12.0,0.0
MatterGen-mp20-base,Ba2TaCoO6_relaxed.cif,0.00050999224,-8.494493710111776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2TaCoO6_relaxed.cif,-2.8563612,Ba2TaCoO6,3.6,2.615339366124404
MatterGen-mp20-base,Ba4Ge7Pt_relaxed.cif,0.0003149025,-3.4644250077432056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Ge7Pt_relaxed.cif,-0.5943383,Ba4Ge7Pt,6.0,4.242640687119285
MatterGen-mp20-base,Ba2SiSn3_relaxed.cif,0.00038381293,-0.8314112967187016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SiSn3_relaxed.cif,-0.5437214,Ba2SiSn3,5.0,3.0
MatterGen-mp20-base,BaCu(NiO2)2_relaxed.cif,-0.0018827319,-0.4383419970140145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCu(NiO2)2_relaxed.cif,-1.379349,BaCu(NiO2)2,4.0,0.7071067811865476
MatterGen-mp20-base,Be4NbW_relaxed.cif,-0.0005738437,-0.0484063198184006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be4NbW_relaxed.cif,-0.28681242,Be4NbW,6.0,2.8284271247461903
MatterGen-mp20-base,Ba2SrRuO6_relaxed.cif,1.0165257,-1.455485933264111e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrRuO6_relaxed.cif,-2.525642,Ba2SrRuO6,2.8,2.227105745132009
MatterGen-mp20-base,BaAlCu2Se3O_relaxed.cif,1.0015334,-0.2019030103443641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAlCu2Se3O_relaxed.cif,-1.2969006,BaAlCu2Se3O,2.125,0.9270248108869579
MatterGen-mp20-base,Ag2SI_relaxed.cif,0.9992374,-0.1726516166473546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2SI_relaxed.cif,-0.31255412,Ag2SI,3.0,1.118033988749895
MatterGen-mp20-base,Ba2SnWO6_relaxed.cif,0.00024992228,-1.6212091947782998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SnWO6_relaxed.cif,-2.6010468,Ba2SnWO6,4.4,3.2
MatterGen-mp20-base,Bi2TePdO6_relaxed.cif,0.9994775,-1.3964907812235952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2TePdO6_relaxed.cif,-1.4642632,Bi2TePdO6,2.2,1.0770329614269007
MatterGen-mp20-base,Al2Pt3_relaxed.cif,-0.00014128536,9.935780884843063e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2Pt3_relaxed.cif,-0.9754753,Al2Pt3,7.2,1.9390719429665315
MatterGen-mp20-base,Ag3F8_relaxed.cif,-0.002052907,-1.625643960346464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag3F8_relaxed.cif,-1.3681004,Ag3F8,2.1818181818181817,1.6414063713879807
MatterGen-mp20-base,Ba3PrI8_relaxed.cif,0.99926853,-0.2922827935256775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3PrI8_relaxed.cif,-1.639859,Ba3PrI8,4.0,1.4142135623730951
MatterGen-mp20-base,BaSr2_relaxed.cif,-0.0019115657,-7.531923241381385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr2_relaxed.cif,-0.06534578,BaSr2,8.0,0.0
MatterGen-mp20-base,Ba2As2HO7_relaxed.cif,0.9988041,-1.5480711719361695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2As2HO7_relaxed.cif,-2.3564353,Ba2As2HO7,1.8333333333333333,1.2801909579781012
MatterGen-mp20-base,AlCu2Se3_relaxed.cif,0.005999841,-0.0197325979768658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCu2Se3_relaxed.cif,-0.5581757,AlCu2Se3,4.0,0.0
MatterGen-mp20-base,Bi3Te3Se_relaxed.cif,0.9981247,-0.0787584972669336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Te3Se_relaxed.cif,-0.18049972,Bi3Te3Se,4.714285714285714,1.4846149779161806
MatterGen-mp20-base,Ba3CuTe4_relaxed.cif,-0.0034368858,-0.4138715150664933,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3CuTe4_relaxed.cif,-1.5152233,Ba3CuTe4,4.125,1.7633419974582356
MatterGen-mp20-base,BaCu3H3NO8_relaxed.cif,-0.0010734126,-0.1071099413422625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCu3H3NO8_relaxed.cif,-1.4108629,BaCu3H3NO8,2.125,1.4947825928876748
MatterGen-mp20-base,Al2H4O4F_relaxed.cif,0.99996424,-0.3780043550923831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2H4O4F_relaxed.cif,-2.2899504,Al2H4O4F,1.4545454545454546,1.4373989364401722
MatterGen-mp20-base,Ba6CaI11_relaxed.cif,0.99984586,-0.0295108064225641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba6CaI11_relaxed.cif,-1.647051,Ba6CaI11,3.888888888888889,1.9404721329525534
MatterGen-mp20-base,Bi2SbTe3_relaxed.cif,0.0008186996,-0.0079635905188742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2SbTe3_relaxed.cif,-0.04532267,Bi2SbTe3,5.5,0.5
MatterGen-mp20-base,BaLaY2Mg2ZrAgSe10_relaxed.cif,1.0000441,-0.0255535435734455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaY2Mg2ZrAgSe10_relaxed.cif,-1.7525048,BaLaY2Mg2ZrAgSe10,4.333333333333333,1.5986105077709065
MatterGen-mp20-base,AsF4_relaxed.cif,1.0019987,-1.2490842518983931,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AsF4_relaxed.cif,-2.429814,AsF4,1.6,1.2
MatterGen-mp20-base,Ba2AlGa3(TeSe2)2_relaxed.cif,1.0000575,-0.069159524980101,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2AlGa3(TeSe2)2_relaxed.cif,-1.2485192,Ba2AlGa3(TeSe2)2,2.9166666666666665,1.4409680388158819
MatterGen-mp20-base,Ba3Sr2I10_relaxed.cif,1.0012362,-0.0290812018865039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Sr2I10_relaxed.cif,-1.7525021,Ba3Sr2I10,4.466666666666667,1.6679994670929073
MatterGen-mp20-base,Ba4Pr4CuO11_relaxed.cif,0.99881506,-0.1415270577472444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Pr4CuO11_relaxed.cif,-3.1397507,Ba4Pr4CuO11,3.0,1.6431676725154984
MatterGen-mp20-base,BaMn3NiP2_relaxed.cif,-0.0014404096,-0.1511592450948299,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMn3NiP2_relaxed.cif,-0.5763875,BaMn3NiP2,5.428571428571429,2.8713930346059686
MatterGen-mp20-base,Be2Pd_relaxed.cif,-0.0006450042,-2.509054734440865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be2Pd_relaxed.cif,-0.45357233,Be2Pd,9.333333333333334,0.4714045207910317
MatterGen-mp20-base,As2Pt5S4_relaxed.cif,-0.0012951121,-1.2715173308191488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As2Pt5S4_relaxed.cif,-0.664801,As2Pt5S4,4.0,1.044465935734187
MatterGen-mp20-base,BaZn2O4_relaxed.cif,0.9994962,-0.7724300553569745,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZn2O4_relaxed.cif,-1.7079395,BaZn2O4,2.4285714285714284,1.3997084244475304
MatterGen-mp20-base,AlC_relaxed.cif,0.0008042976,-0.2641720930349369,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlC_relaxed.cif,0.30010197,AlC,4.0,1.8708286933869707
MatterGen-mp20-base,Ba2CuS2F3_relaxed.cif,1.0012385,-0.1366828784982418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CuS2F3_relaxed.cif,-2.7109978,Ba2CuS2F3,3.625,1.1110243021644486
MatterGen-mp20-base,Be2Ir5_relaxed.cif,1.4364719e-05,-6.119262153977344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be2Ir5_relaxed.cif,-0.35004142,Be2Ir5,5.142857142857143,1.8070158058105026
MatterGen-mp20-base,B2C_relaxed.cif,0.003996879,-0.5054209508714365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B2C_relaxed.cif,0.24683204,B2C,3.7777777777777777,1.227262335243029
MatterGen-mp20-base,Ag2AsS_relaxed.cif,0.0028563812,-3.636229353798927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2AsS_relaxed.cif,-0.097246826,Ag2AsS,4.0,0.0
MatterGen-mp20-base,B7Ru6Rh7_relaxed.cif,-0.00086897984,-0.0201217350604572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B7Ru6Rh7_relaxed.cif,-0.25615752,B7Ru6Rh7,3.5,1.5652475842498528
MatterGen-mp20-base,AgBi2Se3_relaxed.cif,0.13623613,-6.02098386901909e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgBi2Se3_relaxed.cif,-0.21928287,AgBi2Se3,6.0,0.0
MatterGen-mp20-base,BaSrNCl_relaxed.cif,0.99951375,-0.0956691292560277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrNCl_relaxed.cif,-1.5677514,BaSrNCl,4.5,1.5
MatterGen-mp20-base,Ag3SnF8_relaxed.cif,1.004013,-2.018800059867121e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag3SnF8_relaxed.cif,-1.9675306,Ag3SnF8,2.0,1.4142135623730951
MatterGen-mp20-base,Al4Tl3PbS10_relaxed.cif,1.0029966,-0.1332189536717324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al4Tl3PbS10_relaxed.cif,-1.1237464,Al4Tl3PbS10,2.7777777777777777,1.314684396244359
MatterGen-mp20-base,BaLuO3_relaxed.cif,0.99974215,-0.0964736467013253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLuO3_relaxed.cif,-3.1440988,BaLuO3,4.0,2.1908902300206643
MatterGen-mp20-base,BaSr3(GaSe5)2_relaxed.cif,1.0001005,-0.0380081196914752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr3(GaSe5)2_relaxed.cif,-1.410192,BaSr3(GaSe5)2,2.625,1.6909686573085854
MatterGen-mp20-base,Al3Se4_relaxed.cif,1.0007259,-0.0815566628659748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al3Se4_relaxed.cif,-0.764207,Al3Se4,3.2857142857142856,0.6998542122237652
MatterGen-mp20-base,BeSi2Ru_relaxed.cif,0.00032906234,-8.659137283513222e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeSi2Ru_relaxed.cif,-0.3528235,BeSi2Ru,12.0,0.0
MatterGen-mp20-base,Ba(WO4)2_relaxed.cif,0.99655473,-0.1736655413888733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(WO4)2_relaxed.cif,-2.2610402,Ba(WO4)2,2.5454545454545454,2.2709083630539633
MatterGen-mp20-base,BaPd7Se_relaxed.cif,-0.0006895289,-0.476729892788449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaPd7Se_relaxed.cif,-0.3458955,BaPd7Se,8.0,2.9059326290271157
MatterGen-mp20-base,BaAg10_relaxed.cif,-8.1487e-05,-6.180499748509686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAg10_relaxed.cif,-0.058154464,BaAg10,9.636363636363637,2.4962782214083603
MatterGen-mp20-base,BeBCO5_relaxed.cif,1.0002865,-0.586901235770851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeBCO5_relaxed.cif,-2.2386568,BeBCO5,2.0,1.118033988749895
MatterGen-mp20-base,AlPd5_relaxed.cif,0.00028014556,3.024475777499623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlPd5_relaxed.cif,-0.5113847,AlPd5,12.0,0.0
MatterGen-mp20-base,BaSn2O4F_relaxed.cif,0.0026144423,-12.09380507426741,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSn2O4F_relaxed.cif,-2.3717997,BaSn2O4F,3.5,1.5811388300841898
MatterGen-mp20-base,Ag3S2_relaxed.cif,1.0009943,-0.2176442733860318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag3S2_relaxed.cif,-0.2983926,Ag3S2,3.2,0.7483314773547882
MatterGen-mp20-base,BaCu8P3_relaxed.cif,0.00055073947,-0.559561231361333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCu8P3_relaxed.cif,-0.26818708,BaCu8P3,5.25,2.277608394786075
MatterGen-mp20-base,Ba2MnWO6_relaxed.cif,0.9754969,-1.5783264456609037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2MnWO6_relaxed.cif,-2.7240696,Ba2MnWO6,4.2,4.354308211415448
MatterGen-mp20-base,BaNa3FeBiBN3_relaxed.cif,1.0175202,-0.0721270235092418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNa3FeBiBN3_relaxed.cif,-0.603101,BaNa3FeBiBN3,2.3,1.2688577540449522
MatterGen-mp20-base,BaSrTaCuO6_relaxed.cif,-0.0019257739,-3.5031497228981063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrTaCuO6_relaxed.cif,-2.7834513,BaSrTaCuO6,3.8,2.5612496949731396
MatterGen-mp20-base,BIr2Pb_relaxed.cif,1.5802681e-05,-6.821492935423049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BIr2Pb_relaxed.cif,-0.11845967,BIr2Pb,4.0,2.449489742783178
MatterGen-mp20-base,BaMnFe2(OF2)2_relaxed.cif,1.0000306,-1.5775207141133325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMnFe2(OF2)2_relaxed.cif,-2.7045522,BaMnFe2(OF2)2,3.4,2.4576411454889016
MatterGen-mp20-base,Ba2AgPb2O5_relaxed.cif,0.9977938,-5.96703888668359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2AgPb2O5_relaxed.cif,-1.8960907,Ba2AgPb2O5,2.6,1.42828568570857
MatterGen-mp20-base,Ba2PrMoO6_relaxed.cif,0.99645305,-1.1795181110301085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2PrMoO6_relaxed.cif,-3.016212,Ba2PrMoO6,3.4,3.006659275674582
MatterGen-mp20-base,Ag2HgSe3O8_relaxed.cif,1.0001249,-0.8457498791292203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2HgSe3O8_relaxed.cif,-0.932305,Ag2HgSe3O8,1.6428571428571428,0.7178482586514923
MatterGen-mp20-base,AgPt2PbO8_relaxed.cif,-0.002623491,-1.658789765232311e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgPt2PbO8_relaxed.cif,-0.8612778,AgPt2PbO8,3.1666666666666665,1.724013405464767
MatterGen-mp20-base,BaSr3N_relaxed.cif,-0.002999939,-0.0017286829560833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr3N_relaxed.cif,-0.39428252,BaSr3N,2.2,1.469693845669907
MatterGen-mp20-base,BaNd3(Bi2O)2_relaxed.cif,0.0004353337,-0.5139890674501486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNd3(Bi2O)2_relaxed.cif,-1.7576318,BaNd3(Bi2O)2,4.9,0.9433981132056604
MatterGen-mp20-base,Ba7(CaGe2)3_relaxed.cif,0.92390525,-0.0330217070487178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba7(CaGe2)3_relaxed.cif,-0.553946,Ba7(CaGe2)3,4.25,1.5206906325745548
MatterGen-mp20-base,Ag2(HgO)3_relaxed.cif,0.99910355,-0.0632052516952898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2(HgO)3_relaxed.cif,-0.39402747,Ag2(HgO)3,2.25,1.0897247358851685
MatterGen-mp20-base,BaCr3(BiO6)2_relaxed.cif,1.0004528,-0.1881636591998109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCr3(BiO6)2_relaxed.cif,-1.9460746,BaCr3(BiO6)2,1.8888888888888888,1.3286956381223776
MatterGen-mp20-base,Ba2CaMnZnAs3O2_relaxed.cif,0.9963168,-0.1188877723380865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CaMnZnAs3O2_relaxed.cif,-1.5821307,Ba2CaMnZnAs3O2,1.9,0.8306623862918074
MatterGen-mp20-base,AlCrCo3O5_relaxed.cif,0.0012429431,-2.61170390341772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCrCo3O5_relaxed.cif,-1.8446705,AlCrCo3O5,4.3,1.5524174696260025
MatterGen-mp20-base,Be5Nb_relaxed.cif,-0.0013825111,-6.545655008733089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be5Nb_relaxed.cif,-0.19552495,Be5Nb,9.333333333333334,2.748737083745107
MatterGen-mp20-base,AlZnO4_relaxed.cif,0.00022875518,-5.54687793381002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlZnO4_relaxed.cif,-1.4848112,AlZnO4,3.3333333333333335,1.49071198499986
MatterGen-mp20-base,BaZrZnSbO7_relaxed.cif,0.9992057,-0.9706793335398706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZrZnSbO7_relaxed.cif,-2.6271355,BaZrZnSbO7,3.090909090909091,1.6762808104168887
MatterGen-mp20-base,BaLiCd2_relaxed.cif,-0.003935501,-6.537663714580466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLiCd2_relaxed.cif,-0.2959047,BaLiCd2,5.75,2.165063509461097
MatterGen-mp20-base,Ba2Li2CaAs2IBr2_relaxed.cif,0.9988229,-0.1512253422840999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Li2CaAs2IBr2_relaxed.cif,-1.5614451,Ba2Li2CaAs2IBr2,3.3,0.9
MatterGen-mp20-base,Ba2TaNbRu5Se11_relaxed.cif,0.0030910186,-0.0207302984908116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2TaNbRu5Se11_relaxed.cif,-1.1473075,Ba2TaNbRu5Se11,3.9,1.4798648586948744
MatterGen-mp20-base,Ba4Ge(AsS4)3_relaxed.cif,1.0004363,-0.6339646372662734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Ge(AsS4)3_relaxed.cif,-1.320608,Ba4Ge(AsS4)3,2.4,1.8000000000000003
MatterGen-mp20-base,BaCeNiGe2_relaxed.cif,-0.000753358,-0.862846624257958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCeNiGe2_relaxed.cif,-0.59389263,BaCeNiGe2,3.6,3.2619012860600183
MatterGen-mp20-base,Al2ZnNi_relaxed.cif,0.00034987554,-2.8244098677691696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2ZnNi_relaxed.cif,-0.35678354,Al2ZnNi,10.0,0.0
MatterGen-mp20-base,BaPdS_relaxed.cif,0.0010943785,-0.7643211203880399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaPdS_relaxed.cif,-1.4911416,BaPdS,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,BaCaZrSnO7_relaxed.cif,0.9993491,-0.1458242114139189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaZrSnO7_relaxed.cif,-2.813166,BaCaZrSnO7,3.272727272727273,2.0928844424038795
MatterGen-mp20-base,Al(FeCo)2_relaxed.cif,-0.0007310249,-1.4503155106274916e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al(FeCo)2_relaxed.cif,-0.23870172,Al(FeCo)2,8.0,0.0
MatterGen-mp20-base,Ba(Te3Se2)2_relaxed.cif,0.99996495,-0.3011811784967043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(Te3Se2)2_relaxed.cif,-0.76153314,Ba(Te3Se2)2,2.3636363636363638,1.4316377952748747
MatterGen-mp20-base,Ba3Au_relaxed.cif,-0.00083401054,-7.16107033654622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Au_relaxed.cif,-0.387353,Ba3Au,7.5,2.8722813232690143
MatterGen-mp20-base,Ba2InCoO6_relaxed.cif,1.0024171,-0.1257918464666777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2InCoO6_relaxed.cif,-2.1144137,Ba2InCoO6,4.0,3.82099463490856
MatterGen-mp20-base,BaEuReO7_relaxed.cif,0.0007137507,-0.099705711037261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaEuReO7_relaxed.cif,-2.4654746,BaEuReO7,2.5,2.3345235059857505
MatterGen-mp20-base,BaNaCu2O3_relaxed.cif,-0.00086537004,-0.2707802433596551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNaCu2O3_relaxed.cif,-1.667063,BaNaCu2O3,2.7142857142857144,1.4846149779161804
MatterGen-mp20-base,Bi2MoClO7_relaxed.cif,1.0018251,-0.2558621993824628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2MoClO7_relaxed.cif,-1.4866427,Bi2MoClO7,2.3636363636363638,1.2264306875665492
MatterGen-mp20-base,Ba2NaNi2O5_relaxed.cif,0.99879026,-1.1863906069534398,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NaNi2O5_relaxed.cif,-1.7509844,Ba2NaNi2O5,3.3,1.4177446878757822
MatterGen-mp20-base,Ag3Te_relaxed.cif,-0.00032819808,-6.310293827154703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag3Te_relaxed.cif,0.022682995,Ag3Te,11.0,1.4142135623730951
MatterGen-mp20-base,Ba2NbTlO5_relaxed.cif,0.99895,-0.1237928685321707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NbTlO5_relaxed.cif,-2.7836907,Ba2NbTlO5,2.7777777777777777,2.1487866228681907
MatterGen-mp20-base,B2Cl7_relaxed.cif,0.99834704,-0.1688732917276477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B2Cl7_relaxed.cif,-1.451548,B2Cl7,1.5555555555555556,1.0657403385139377
MatterGen-mp20-base,Bi7Rh5_relaxed.cif,-0.0010161735,-0.4454178599038549,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi7Rh5_relaxed.cif,-0.15437059,Bi7Rh5,5.5,1.7559422921421233
MatterGen-mp20-base,Ba4MgCoSiO8_relaxed.cif,0.9991901,-0.4642518880202291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4MgCoSiO8_relaxed.cif,-2.8946154,Ba4MgCoSiO8,2.533333333333333,1.4544949486180951
MatterGen-mp20-base,BaTaO4_relaxed.cif,0.9999769,-0.274240117679244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTaO4_relaxed.cif,-3.141929,BaTaO4,2.5,1.8929694486000912
MatterGen-mp20-base,BaCd_relaxed.cif,-0.002356097,-5.966735310102072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCd_relaxed.cif,-0.31902993,BaCd,8.0,0.0
MatterGen-mp20-base,Ba4Er2Ti2O11_relaxed.cif,1.0004691,-0.978233299725902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Er2Ti2O11_relaxed.cif,-3.486004,Ba4Er2Ti2O11,2.6842105263157894,1.6874967938822523
MatterGen-mp20-base,Ba2CrFeO6_relaxed.cif,0.0019744635,-2.037943154135574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CrFeO6_relaxed.cif,-2.3895733,Ba2CrFeO6,4.2,2.85657137141714
MatterGen-mp20-base,BaNb2CuWS7_relaxed.cif,-0.00036786124,-2.46913226114864,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNb2CuWS7_relaxed.cif,-1.3301644,BaNb2CuWS7,4.0,1.4142135623730951
MatterGen-mp20-base,BeNiF3_relaxed.cif,1.0012447,-1.1141906398307249,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeNiF3_relaxed.cif,-2.8093603,BeNiF3,2.4,1.3564659966250538
MatterGen-mp20-base,Ba2CuO4_relaxed.cif,-0.003073264,-4.638409141428705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CuO4_relaxed.cif,-2.1115654,Ba2CuO4,4.285714285714286,3.3685217493004562
MatterGen-mp20-base,Al5In(GaN4)2_relaxed.cif,1.0017726,-0.2760535767395058,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al5In(GaN4)2_relaxed.cif,-1.0888072,Al5In(GaN4)2,3.75,0.4330127018922193
MatterGen-mp20-base,Al2CuCl5F4_relaxed.cif,0.99983466,-0.2335351959973226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2CuCl5F4_relaxed.cif,-2.3365002,Al2CuCl5F4,1.9166666666666667,0.6400954789890506
MatterGen-mp20-base,Ba2As3Pt_relaxed.cif,-0.0009800345,-0.2704834981104627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2As3Pt_relaxed.cif,-0.9426279,Ba2As3Pt,6.0,4.242640687119285
MatterGen-mp20-base,BaCa2Tl2PtO6_relaxed.cif,0.99952495,-11.723532354265895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa2Tl2PtO6_relaxed.cif,-2.0367465,BaCa2Tl2PtO6,3.8333333333333335,1.3437096247164249
MatterGen-mp20-base,Ba2Ni2H5Pt_relaxed.cif,1.0201172,-0.6646775974906012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Ni2H5Pt_relaxed.cif,-0.4723405,Ba2Ni2H5Pt,3.8,3.026549190084311
MatterGen-mp20-base,Ba3Y(Cu2O3)2_relaxed.cif,-0.0012011603,-0.0962940341047913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Y(Cu2O3)2_relaxed.cif,-2.0529325,Ba3Y(Cu2O3)2,2.7142857142857144,1.385051387833237
MatterGen-mp20-base,Al2Cl5F_relaxed.cif,1.0004733,-0.5858804780442778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2Cl5F_relaxed.cif,-2.3879213,Al2Cl5F,1.25,0.4330127018922193
MatterGen-mp20-base,Ba5CaI9_relaxed.cif,1.0002092,-6.896284739938373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5CaI9_relaxed.cif,-1.650944,Ba5CaI9,4.4,2.4166091947189146
MatterGen-mp20-base,Ba2SbMoO6_relaxed.cif,1.002838,-1.585030414150957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SbMoO6_relaxed.cif,-2.570093,Ba2SbMoO6,4.8,3.919183588453085
MatterGen-mp20-base,Ba2MnCuO5_relaxed.cif,-0.00143902,-1.3998858222691522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2MnCuO5_relaxed.cif,-2.1819892,Ba2MnCuO5,4.0,3.366501646120693
MatterGen-mp20-base,Ba2(AlS2)3_relaxed.cif,1.001606,-0.5918302867250934,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2(AlS2)3_relaxed.cif,-1.8461317,Ba2(AlS2)3,3.272727272727273,1.6006197146962737
MatterGen-mp20-base,Ba2SrTbSi3HPbO11_relaxed.cif,1.0002654,-0.0730189738583342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrTbSi3HPbO11_relaxed.cif,-3.0405655,Ba2SrTbSi3HPbO11,2.5,1.857417562100671
MatterGen-mp20-base,Be2N_relaxed.cif,0.99686825,-10.9640322272547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be2N_relaxed.cif,-0.98954797,Be2N,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,Ag9Hg(AsS)4_relaxed.cif,0.0034989305,-0.1833371306687287,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag9Hg(AsS)4_relaxed.cif,-0.20835963,Ag9Hg(AsS)4,3.4444444444444446,1.8324913891634047
MatterGen-mp20-base,Al3Cr4SiN10_relaxed.cif,0.0012528598,-0.1127246154817999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al3Cr4SiN10_relaxed.cif,-0.8074775,Al3Cr4SiN10,3.2777777777777777,0.7307192465536614
MatterGen-mp20-base,AlCr4SiC2_relaxed.cif,0.0011940636,-0.4327581048211463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCr4SiC2_relaxed.cif,-0.16664135,AlCr4SiC2,4.5,1.5
MatterGen-mp20-base,Ba2Sn2O5_relaxed.cif,0.0013321973,-1.2988576569116514e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Sn2O5_relaxed.cif,-2.4693236,Ba2Sn2O5,4.444444444444445,3.2010800646417628
MatterGen-mp20-base,Ba4TlBi3_relaxed.cif,0.0016764998,-0.5125321344464066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4TlBi3_relaxed.cif,-0.8750422,Ba4TlBi3,7.0,2.6457513110645907
MatterGen-mp20-base,Ba2HgPb3_relaxed.cif,-0.0018664934,-0.6789453236710862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2HgPb3_relaxed.cif,-0.52592045,Ba2HgPb3,5.333333333333333,1.3743685418725535
MatterGen-mp20-base,BaFe4As3_relaxed.cif,-0.00037602335,-0.0617251869764892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaFe4As3_relaxed.cif,-0.3126077,BaFe4As3,5.625,1.2183492931011204
MatterGen-mp20-base,BaBi2Br3O14_relaxed.cif,1.000738,-0.331518867752166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaBi2Br3O14_relaxed.cif,-0.93283474,BaBi2Br3O14,1.85,1.194780314534852
MatterGen-mp20-base,Ba2NaFe(OF2)2_relaxed.cif,1.0017022,-1.779689667639053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NaFe(OF2)2_relaxed.cif,-3.1595151,Ba2NaFe(OF2)2,3.6,2.615339366124404
MatterGen-mp20-base,BaCa3Pb4_relaxed.cif,-0.0014453009,-2.6133998578218485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa3Pb4_relaxed.cif,-0.5801901,BaCa3Pb4,7.25,2.5860201081971503
MatterGen-mp20-base,Bi2PbSCl4_relaxed.cif,1.0008354,-1.6583117894398736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2PbSCl4_relaxed.cif,-1.2320676,Bi2PbSCl4,3.25,1.1989578808281798
MatterGen-mp20-base,Ba2WO6_relaxed.cif,0.9989933,-3.1802216108178163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2WO6_relaxed.cif,-2.6438704,Ba2WO6,2.4444444444444446,2.060804110110156
MatterGen-mp20-base,Ba11Ge3_relaxed.cif,-0.00079198927,-0.0048653192868998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba11Ge3_relaxed.cif,-0.29108727,Ba11Ge3,2.4285714285714284,1.6350747346085137
MatterGen-mp20-base,BeCo3_relaxed.cif,-0.0017484426,-2.7849495091738743e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeCo3_relaxed.cif,-0.034530908,BeCo3,12.0,0.0
MatterGen-mp20-base,Ba2H3(BrO)2_relaxed.cif,1.0004416,-0.035256775819569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2H3(BrO)2_relaxed.cif,-1.7879632,Ba2H3(BrO)2,2.388888888888889,2.163815788238938
MatterGen-mp20-base,Ba2(ClF)3_relaxed.cif,1.0020046,-1.0997139811649232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2(ClF)3_relaxed.cif,-2.9693916,Ba2(ClF)3,2.625,1.4086784586980805
MatterGen-mp20-base,BaSb2OF8_relaxed.cif,1.0023133,-1.424426564947607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSb2OF8_relaxed.cif,-3.0104022,BaSb2OF8,2.0833333333333335,1.7539637649874327
MatterGen-mp20-base,Bi2TePb_relaxed.cif,0.00095777586,-0.927008428383888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2TePb_relaxed.cif,-0.13418208,Bi2TePb,8.0,0.0
MatterGen-mp20-base,Ba9CdSn6_relaxed.cif,0.0004888624,-0.0271125538904222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba9CdSn6_relaxed.cif,-0.63037205,Ba9CdSn6,4.25,2.277608394786075
MatterGen-mp20-base,Ba3CaN2_relaxed.cif,-2.0176172e-05,-0.0381255419893434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3CaN2_relaxed.cif,-0.5374937,Ba3CaN2,2.5833333333333335,0.7592027982620249
MatterGen-mp20-base,Al2SiO5_relaxed.cif,0.9996412,-0.8247497411494693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2SiO5_relaxed.cif,-3.2577446,Al2SiO5,2.375,0.9921567416492215
MatterGen-mp20-base,BaSi3Ir2_relaxed.cif,0.0012807399,-0.5869694542947249,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSi3Ir2_relaxed.cif,-0.72431743,BaSi3Ir2,5.666666666666667,2.9814239699997196
MatterGen-mp20-base,Ba3Te2_relaxed.cif,1.0018265,-0.0197982538631518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Te2_relaxed.cif,-1.4792761,Ba3Te2,6.4,1.3564659966250536
MatterGen-mp20-base,BaSrRe3N7_relaxed.cif,-0.00020792335,-0.244742584907721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrRe3N7_relaxed.cif,-0.6075721,BaSrRe3N7,2.6666666666666665,1.247219128924647
MatterGen-mp20-base,AlWBr8_relaxed.cif,0.99686575,-0.3201753546376911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlWBr8_relaxed.cif,-1.11721,AlWBr8,1.6,1.2
MatterGen-mp20-base,B7S13_relaxed.cif,0.9986284,-1.2400877766514666,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B7S13_relaxed.cif,-0.76821303,B7S13,2.15,0.8529361054615991
MatterGen-mp20-base,AlCr5C3_relaxed.cif,0.0004127659,-0.3246951701082637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCr5C3_relaxed.cif,-0.07870556,AlCr5C3,5.333333333333333,2.8284271247461903
MatterGen-mp20-base,BaCa3Cd4_relaxed.cif,-0.002102472,-8.623214730344794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa3Cd4_relaxed.cif,-0.34250623,BaCa3Cd4,8.0,0.0
MatterGen-mp20-base,Ba5V2N7_relaxed.cif,1.0013075,-0.5073839578028458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5V2N7_relaxed.cif,-1.1953804,Ba5V2N7,2.4285714285714284,1.5452362609131383
MatterGen-mp20-base,Ba3Y(ErS3)2_relaxed.cif,1.0003768,-4.8274814019619375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Y(ErS3)2_relaxed.cif,-2.2866805,Ba3Y(ErS3)2,4.583333333333333,1.6562172428626492
MatterGen-mp20-base,BaSr2PbO6_relaxed.cif,0.9984983,-1.3512435470742816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr2PbO6_relaxed.cif,-2.2200289,BaSr2PbO6,2.7,2.3259406699226015
MatterGen-mp20-base,Al2PO6_relaxed.cif,0.99931157,-0.972903841865383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2PO6_relaxed.cif,-2.8636818,Al2PO6,2.3333333333333335,1.247219128924647
MatterGen-mp20-base,Al(B2Mo)2_relaxed.cif,0.001953043,-1.756632015000414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al(B2Mo)2_relaxed.cif,-0.43518806,Al(B2Mo)2,4.571428571428571,3.5799897388976194
MatterGen-mp20-base,Al2V3(Ge2W)2_relaxed.cif,-0.0005898401,-0.0996236316819066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2V3(Ge2W)2_relaxed.cif,-0.19945279,Al2V3(Ge2W)2,6.7272727272727275,2.259964162664737
MatterGen-mp20-base,BaPr5(SO3)2_relaxed.cif,1.0006865,-0.7227217003459022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaPr5(SO3)2_relaxed.cif,-3.3528073,BaPr5(SO3)2,3.5714285714285716,1.2936264483053452
MatterGen-mp20-base,BaGdO4_relaxed.cif,-0.0010857992,-4.480584737168962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaGdO4_relaxed.cif,-2.488737,BaGdO4,2.8333333333333335,1.5723301886761007
MatterGen-mp20-base,BaYErRuO6_relaxed.cif,0.14655712,-0.0832131153477742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaYErRuO6_relaxed.cif,-3.0177321,BaYErRuO6,2.6,1.6248076809271923
MatterGen-mp20-base,BaCaYCuO4_relaxed.cif,1.0013849,-0.7120699663861775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaYCuO4_relaxed.cif,-2.8387647,BaCaYCuO4,2.625,1.4086784586980805
MatterGen-mp20-base,Ba2CeCuO6_relaxed.cif,-0.001607649,-0.252726533409421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CeCuO6_relaxed.cif,-2.4957068,Ba2CeCuO6,3.1,2.3853720883753127
MatterGen-mp20-base,Al(HO)4_relaxed.cif,0.9975729,-4.5591305487992914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al(HO)4_relaxed.cif,-1.8153111,Al(HO)4,1.5555555555555556,1.5713484026367723
MatterGen-mp20-base,AlB2H9_relaxed.cif,0.99787986,-1.6997897537211937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlB2H9_relaxed.cif,-0.16279383,AlB2H9,1.6666666666666667,1.1055415967851332
MatterGen-mp20-base,AgAu_relaxed.cif,-0.00039611757,-8.253535875121612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgAu_relaxed.cif,-0.032929927,AgAu,12.0,0.0
MatterGen-mp20-base,Ba7La4Bi2Sb3Se4_relaxed.cif,0.0022017658,-0.0008564526529406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba7La4Bi2Sb3Se4_relaxed.cif,-1.5653563,Ba7La4Bi2Sb3Se4,4.2,1.1224972160321824
MatterGen-mp20-base,Ba2ZnSe7_relaxed.cif,1.0001256,-0.803934062933726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2ZnSe7_relaxed.cif,-1.2199936,Ba2ZnSe7,2.7,2.1
MatterGen-mp20-base,AlZnAg_relaxed.cif,0.0011002123,-0.7300022836524038,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlZnAg_relaxed.cif,-0.06677358,AlZnAg,8.0,2.8284271247461903
MatterGen-mp20-base,Ba2SnGeH4O7_relaxed.cif,1.0000736,-0.5560401635945409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SnGeH4O7_relaxed.cif,-2.046183,Ba2SnGeH4O7,2.1333333333333333,1.5860503004493762
MatterGen-mp20-base,BaSrYFeCuTeO8_relaxed.cif,0.998924,-0.3131702952492406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrYFeCuTeO8_relaxed.cif,-2.4289963,BaSrYFeCuTeO8,2.5,1.6366341767699428
MatterGen-mp20-base,Ba2Cd2B_relaxed.cif,-0.0014099926,-9.536702262078753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Cd2B_relaxed.cif,-0.046344876,Ba2Cd2B,3.2,2.4
MatterGen-mp20-base,Ag2P2O7F_relaxed.cif,-0.0011883117,-1.2998812795282886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2P2O7F_relaxed.cif,-1.8609961,Ag2P2O7F,1.9166666666666667,1.3202482931462383
MatterGen-mp20-base,Bi3Te7_relaxed.cif,0.9981123,-0.6544767660642347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Te7_relaxed.cif,-0.27352014,Bi3Te7,4.8,1.469693845669907
MatterGen-mp20-base,Ba4S2NO11_relaxed.cif,1.0003418,-0.720004998800621,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4S2NO11_relaxed.cif,-2.592079,Ba4S2NO11,2.0555555555555554,1.8400550179643549
MatterGen-mp20-base,Ba3NbO5_relaxed.cif,0.9956434,-1.551983199411785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3NbO5_relaxed.cif,-3.085892,Ba3NbO5,2.4444444444444446,1.640535895581489
MatterGen-mp20-base,Ba5Si3O10_relaxed.cif,1.0009443,-1.0529061416695895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5Si3O10_relaxed.cif,-3.2744563,Ba5Si3O10,2.3333333333333335,1.4142135623730951
MatterGen-mp20-base,Ba2Sr2SbAs(PbO6)2_relaxed.cif,0.99856794,-0.3670552353636664,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Sr2SbAs(PbO6)2_relaxed.cif,-2.40617,Ba2Sr2SbAs(PbO6)2,2.6,1.772004514666935
MatterGen-mp20-base,BaEr(NiO3)2_relaxed.cif,-0.0013464987,-3.7527792477984265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaEr(NiO3)2_relaxed.cif,-1.9684513,BaEr(NiO3)2,4.4,3.32264954516723
MatterGen-mp20-base,Ba2SrDy2PbO10_relaxed.cif,0.99635696,-1.320202662326082,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrDy2PbO10_relaxed.cif,-2.6166613,Ba2SrDy2PbO10,2.9375,1.8864235340983213
MatterGen-mp20-base,BaLaO2_relaxed.cif,0.998526,-1.6446796465721465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaO2_relaxed.cif,-3.0897238,BaLaO2,4.5,1.5
MatterGen-mp20-base,B3Rh4O11_relaxed.cif,1.000081,-0.112660180906935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B3Rh4O11_relaxed.cif,-1.6911721,B3Rh4O11,2.5555555555555554,1.8019194155807616
MatterGen-mp20-base,Ba2TmBiO6_relaxed.cif,0.9993274,-0.851501043734065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2TmBiO6_relaxed.cif,-2.6966403,Ba2TmBiO6,2.8,1.6
MatterGen-mp20-base,BaNaTaO3_relaxed.cif,0.33652878,-0.4403730155950995,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNaTaO3_relaxed.cif,-2.7618253,BaNaTaO3,3.6666666666666665,2.3570226039551585
MatterGen-mp20-base,AgOsRuClF14_relaxed.cif,0.001958549,-0.1987205001773856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgOsRuClF14_relaxed.cif,-1.8280325,AgOsRuClF14,1.6666666666666667,1.563471919941143
MatterGen-mp20-base,Ba2OsO7_relaxed.cif,-0.0012005344,-1.2770107288783863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2OsO7_relaxed.cif,-2.0565581,Ba2OsO7,2.6,2.4979991993593593
MatterGen-mp20-base,Ba3In_relaxed.cif,-0.0025823265,-0.6176146323210514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3In_relaxed.cif,-0.15958914,Ba3In,12.0,0.0
MatterGen-mp20-base,Bi2As2SOF_relaxed.cif,0.9989941,-0.8590960582185427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2As2SOF_relaxed.cif,-1.0811157,Bi2As2SOF,2.2857142857142856,1.0301575072754257
MatterGen-mp20-base,BaLaAlHO3_relaxed.cif,0.9973451,-0.0439106068125755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaAlHO3_relaxed.cif,-2.7514427,BaLaAlHO3,4.142857142857143,3.3135467156409146
MatterGen-mp20-base,Ba3Mg3Si2_relaxed.cif,-0.0015996359,-3.0228004009280096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Mg3Si2_relaxed.cif,-0.26069948,Ba3Mg3Si2,5.25,3.8649062084350767
MatterGen-mp20-base,Ba2NaWO6_relaxed.cif,0.99985063,-1.8702378884187227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NaWO6_relaxed.cif,-2.7320843,Ba2NaWO6,4.2,4.354308211415448
MatterGen-mp20-base,Ba2PrPbO7_relaxed.cif,-0.0030958056,-4.992419568874242e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2PrPbO7_relaxed.cif,-2.300228,Ba2PrPbO7,3.090909090909091,2.0650575802910085
MatterGen-mp20-base,Ba3Mg5Ge3_relaxed.cif,-0.0006614402,-0.0209680457760948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Mg5Ge3_relaxed.cif,-0.3885978,Ba3Mg5Ge3,4.363636363636363,2.9005556606443306
MatterGen-mp20-base,Ba11Pb7_relaxed.cif,-0.0018448085,-6.301187510929833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba11Pb7_relaxed.cif,-0.5394127,Ba11Pb7,5.722222222222222,2.3524350399711254
MatterGen-mp20-base,Ag2P2WSe3(SO)2_relaxed.cif,1.0004587,-0.3641155841357374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2P2WSe3(SO)2_relaxed.cif,-0.91254914,Ag2P2WSe3(SO)2,1.3333333333333333,0.6236095644623235
MatterGen-mp20-base,Al5GePt2_relaxed.cif,0.00024618208,-0.041025023461184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al5GePt2_relaxed.cif,-0.66101885,Al5GePt2,6.125,1.165922381636102
MatterGen-mp20-base,AlTe_relaxed.cif,0.00037708879,-1.1362590820024708e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlTe_relaxed.cif,-0.309475,AlTe,6.0,0.0
MatterGen-mp20-base,Ba4TbB2O7_relaxed.cif,1.0004286,-0.1305878718583206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4TbB2O7_relaxed.cif,-3.0597842,Ba4TbB2O7,2.357142857142857,1.1088696211614302
MatterGen-mp20-base,Ag2Hg2O7_relaxed.cif,0.9998957,-1.9150764134858365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2Hg2O7_relaxed.cif,-0.34300873,Ag2Hg2O7,2.5454545454545454,1.0756508696544755
MatterGen-mp20-base,Be2Al3TlSO3F5_relaxed.cif,1.0026579,-0.2251107819498112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be2Al3TlSO3F5_relaxed.cif,-3.0007792,Be2Al3TlSO3F5,2.2666666666666666,1.2364824660660938
MatterGen-mp20-base,Ba5Li2Si3_relaxed.cif,-0.000985235,-0.059191177821517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5Li2Si3_relaxed.cif,-0.2621168,Ba5Li2Si3,3.5,1.5
MatterGen-mp20-base,Ag4SO4F3_relaxed.cif,-0.0016514845,-0.0663020591110328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag4SO4F3_relaxed.cif,-1.22423,Ag4SO4F3,2.4166666666666665,1.114924013354971
MatterGen-mp20-base,AlSi3Rh4_relaxed.cif,8.0138445e-05,-1.8171283846043835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlSi3Rh4_relaxed.cif,-0.75040555,AlSi3Rh4,5.0,1.7320508075688772
MatterGen-mp20-base,Bi2Br5_relaxed.cif,0.9988185,-0.5877749462640609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2Br5_relaxed.cif,-0.71731246,Bi2Br5,3.142857142857143,1.2453996981544782
MatterGen-mp20-base,BaLa3BiPb4Br11_relaxed.cif,0.026708089,-0.527309262266909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLa3BiPb4Br11_relaxed.cif,-1.7509508,BaLa3BiPb4Br11,3.15,1.7965244223221684
MatterGen-mp20-base,As2Pd3RhPbO_relaxed.cif,-0.00029620156,-0.8042262413184946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As2Pd3RhPbO_relaxed.cif,-0.56252074,As2Pd3RhPbO,3.125,1.5360257159305635
MatterGen-mp20-base,Ba3SrLiSi2_relaxed.cif,-0.001406692,-0.143020025213886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3SrLiSi2_relaxed.cif,-0.19527027,Ba3SrLiSi2,6.571428571428571,2.498979383505129
MatterGen-mp20-base,Bi5Te5Pb_relaxed.cif,0.0014866106,-4.7751545573308545e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi5Te5Pb_relaxed.cif,-0.26289243,Bi5Te5Pb,4.636363636363637,1.4937887931959075
MatterGen-mp20-base,BaLi5TeOF10_relaxed.cif,0.99985504,-5.634306272766992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLi5TeOF10_relaxed.cif,-3.0326912,BaLi5TeOF10,2.5,1.1666666666666667
MatterGen-mp20-base,BaSrInWO6_relaxed.cif,1.0017041,-0.5894062334664746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrInWO6_relaxed.cif,-2.655838,BaSrInWO6,3.2,1.9390719429665317
MatterGen-mp20-base,As3(RuSe3)2_relaxed.cif,0.94443345,-3.830795295822266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As3(RuSe3)2_relaxed.cif,-0.5478413,As3(RuSe3)2,4.0,1.2060453783110545
MatterGen-mp20-base,BaNbCoS7_relaxed.cif,0.9994755,-0.2188919553883651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNbCoS7_relaxed.cif,-1.2175084,BaNbCoS7,3.1,2.5865034312755126
MatterGen-mp20-base,BaFe2F7_relaxed.cif,1.0024297,-0.654887507301727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaFe2F7_relaxed.cif,-3.1555192,BaFe2F7,2.8,2.3151673805580453
MatterGen-mp20-base,BaLiTeWO8_relaxed.cif,0.99673295,-1.9376231094253344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLiTeWO8_relaxed.cif,-2.1492267,BaLiTeWO8,2.75,1.5343293866268306
MatterGen-mp20-base,Bi3SbO6_relaxed.cif,1.0016207,-0.7867944738497228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3SbO6_relaxed.cif,-1.6004671,Bi3SbO6,2.6,1.2806248474865698
MatterGen-mp20-base,Al3V7(SiIr4)2_relaxed.cif,-0.00048210844,-1.833865939179816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al3V7(SiIr4)2_relaxed.cif,-0.6586779,Al3V7(SiIr4)2,8.05,2.4994999499899975
MatterGen-mp20-base,Ba2OsRuO6_relaxed.cif,0.00019093603,-1.7786876165758574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2OsRuO6_relaxed.cif,-2.1676846,Ba2OsRuO6,4.8,3.919183588453085
MatterGen-mp20-base,Bi2Se2Cl_relaxed.cif,0.99956894,-2.2347275226664247,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2Se2Cl_relaxed.cif,-0.83733666,Bi2Se2Cl,3.8,1.32664991614216
MatterGen-mp20-base,Ba3(CuO3)2_relaxed.cif,-0.0022742078,-0.1182412506706403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3(CuO3)2_relaxed.cif,-2.059949,Ba3(CuO3)2,4.363636363636363,2.9005556606443306
MatterGen-mp20-base,Ba3Hg5O8_relaxed.cif,0.9987631,-0.5336296172191675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Hg5O8_relaxed.cif,-1.5777833,Ba3Hg5O8,2.375,1.79843682124227
MatterGen-mp20-base,BaSr3Al2CuO8_relaxed.cif,1.0002055,-0.5521478377080578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr3Al2CuO8_relaxed.cif,-2.8240218,BaSr3Al2CuO8,2.533333333333333,1.667999467092907
MatterGen-mp20-base,Ba(MnS2)2_relaxed.cif,0.0022451691,-2.16599930586791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(MnS2)2_relaxed.cif,-1.3272718,Ba(MnS2)2,3.857142857142857,1.7261494247992246
MatterGen-mp20-base,As2Rh3_relaxed.cif,-0.0013230145,-0.1710416783331635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As2Rh3_relaxed.cif,-0.4782303,As2Rh3,5.4,1.2
MatterGen-mp20-base,Ag2Br3_relaxed.cif,0.99953187,-0.3842704883002947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2Br3_relaxed.cif,-0.6130822,Ag2Br3,3.2,0.7483314773547882
MatterGen-mp20-base,BaLiGaSi2_relaxed.cif,-0.0011091754,-0.6031516247642842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLiGaSi2_relaxed.cif,-0.36029923,BaLiGaSi2,6.0,5.019960159204453
MatterGen-mp20-base,BaAs3Rh_relaxed.cif,-0.0015184022,-0.0230528499375573,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAs3Rh_relaxed.cif,-0.72168326,BaAs3Rh,6.2,5.455272678794343
MatterGen-mp20-base,BaSrOsRuO6_relaxed.cif,-0.0019009598,-0.61596245970189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrOsRuO6_relaxed.cif,-2.2151031,BaSrOsRuO6,3.6,2.0099751242241783
MatterGen-mp20-base,BiAsPd3_relaxed.cif,-0.00018740445,-0.0579050060621424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BiAsPd3_relaxed.cif,-0.35958207,BiAsPd3,3.6,2.5768197453450252
MatterGen-mp20-base,Ba3Sr(AsO3)2_relaxed.cif,0.99912405,-1.0010924561950183,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Sr(AsO3)2_relaxed.cif,-2.5130918,Ba3Sr(AsO3)2,2.1666666666666665,1.0671873729054746
MatterGen-mp20-base,Ba8CdP7_relaxed.cif,1.000368,-0.0102627150923042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba8CdP7_relaxed.cif,-0.96763456,Ba8CdP7,3.75,1.984313483298443
MatterGen-mp20-base,Ba3Ge2P_relaxed.cif,1.0066407,-5.266679461214211e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Ge2P_relaxed.cif,-0.72996247,Ba3Ge2P,2.5,1.3228756555322954
MatterGen-mp20-base,B11O_relaxed.cif,0.99905443,-0.0659352640687459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B11O_relaxed.cif,-0.31090182,B11O,3.5833333333333335,1.1873172373979173
MatterGen-mp20-base,BaY2PtO6_relaxed.cif,0.99911714,-0.0660761821142512,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaY2PtO6_relaxed.cif,-2.9268482,BaY2PtO6,3.5,1.857417562100671
MatterGen-mp20-base,Al2SiRu_relaxed.cif,0.00024283305,-0.4460448065772338,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2SiRu_relaxed.cif,-0.53706837,Al2SiRu,2.5,0.5
MatterGen-mp20-base,Bi3Te3(PbSe)2_relaxed.cif,0.020309962,-0.7471848852664079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Te3(PbSe)2_relaxed.cif,-0.28247774,Bi3Te3(PbSe)2,6.0,0.0
MatterGen-mp20-base,As4Ru3S4_relaxed.cif,0.9997089,-0.0517210501555756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As4Ru3S4_relaxed.cif,-0.6163194,As4Ru3S4,3.8181818181818183,0.9359663764533637
MatterGen-mp20-base,Ba4LiCo3O8_relaxed.cif,1.0000658,-0.1952335979606813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4LiCo3O8_relaxed.cif,-2.1950016,Ba4LiCo3O8,2.4375,0.9333240326917549
MatterGen-mp20-base,Ba2LaCeAl2O9_relaxed.cif,0.9985732,-5.043370206917644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2LaCeAl2O9_relaxed.cif,-3.3702657,Ba2LaCeAl2O9,3.466666666666667,3.1169785940162558
MatterGen-mp20-base,Ba2YbFeO6_relaxed.cif,-0.0003351085,-1.5564654113688105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2YbFeO6_relaxed.cif,-2.3643663,Ba2YbFeO6,4.2,4.354308211415448
MatterGen-mp20-base,Bi4Te6PbBr_relaxed.cif,0.93591166,-0.3849008664393977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi4Te6PbBr_relaxed.cif,-0.28281656,Bi4Te6PbBr,5.0,1.4142135623730951
MatterGen-mp20-base,AuBr2_relaxed.cif,-0.0019309707,-0.388510666717883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AuBr2_relaxed.cif,-0.38729638,AuBr2,2.6666666666666665,0.9428090415820635
MatterGen-mp20-base,Al4Cr3Ge_relaxed.cif,-0.00024145842,-1.864868790317255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al4Cr3Ge_relaxed.cif,-0.00122796,Al4Cr3Ge,9.75,1.5612494995995996
MatterGen-mp20-base,Ba2AgTe2_relaxed.cif,0.9993006,-0.0325710380179826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2AgTe2_relaxed.cif,-1.4317266,Ba2AgTe2,4.8,3.54400902933387
MatterGen-mp20-base,Ba4In2GaPt3_relaxed.cif,-0.00040033832,-4.30744227785257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4In2GaPt3_relaxed.cif,-0.7256086,Ba4In2GaPt3,2.6,1.3564659966250538
MatterGen-mp20-base,Al2GeH_relaxed.cif,0.0003162995,-0.1635895450799103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2GeH_relaxed.cif,-0.011102244,Al2GeH,4.0,2.0
MatterGen-mp20-base,Ba2Mg_relaxed.cif,-0.0024569184,-7.565910228716165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Mg_relaxed.cif,-0.020910442,Ba2Mg,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,BaPrCoCuO6_relaxed.cif,-0.0013654456,-2.8484987702078355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaPrCoCuO6_relaxed.cif,-2.131864,BaPrCoCuO6,4.7,4.001249804748511
MatterGen-mp20-base,Ba2(FeO2)3_relaxed.cif,0.9983492,-0.3338827525345068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2(FeO2)3_relaxed.cif,-2.1466398,Ba2(FeO2)3,2.727272727272727,1.1354541815269814
MatterGen-mp20-base,Al2InCu2Se4S3_relaxed.cif,1.0002557,-0.2247062546749361,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2InCu2Se4S3_relaxed.cif,-0.87786233,Al2InCu2Se4S3,2.5833333333333335,0.49300664859163473
MatterGen-mp20-base,Ba(BPt)3_relaxed.cif,-0.0016164966,-0.1475336876200739,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(BPt)3_relaxed.cif,-0.5502933,Ba(BPt)3,3.4285714285714284,2.969229955832361
MatterGen-mp20-base,B4Os5_relaxed.cif,-0.0023003705,-1.189947949116395e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B4Os5_relaxed.cif,0.015936062,B4Os5,4.222222222222222,1.8425693279752222
MatterGen-mp20-base,BaLiMoF7_relaxed.cif,1.0028405,-0.2461596478360637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLiMoF7_relaxed.cif,-3.2658224,BaLiMoF7,3.0,2.4083189157584592
MatterGen-mp20-base,BaSrEu2_relaxed.cif,-0.0017384887,-0.1447162727538136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrEu2_relaxed.cif,0.0012421757,BaSrEu2,12.0,0.0
MatterGen-mp20-base,AgGe3AuI4N3_relaxed.cif,1.0007265,-0.4789815767123416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgGe3AuI4N3_relaxed.cif,-0.11916269,AgGe3AuI4N3,1.8333333333333333,0.6871842709362768
MatterGen-mp20-base,Ba4Sb2(IF3)3_relaxed.cif,1.0010898,-0.7146792830895982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Sb2(IF3)3_relaxed.cif,-3.1201437,Ba4Sb2(IF3)3,2.6666666666666665,1.4907119849998598
MatterGen-mp20-base,Ba2BiPbO6_relaxed.cif,0.0010058284,-3.881078251178204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2BiPbO6_relaxed.cif,-2.1696014,Ba2BiPbO6,4.8,3.919183588453085
MatterGen-mp20-base,Ba4Sr(ReO4)3_relaxed.cif,-0.0017885976,-1.5019767869607514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Sr(ReO4)3_relaxed.cif,-2.6345189,Ba4Sr(ReO4)3,4.0,3.420526275297414
MatterGen-mp20-base,Ag9S2I5_relaxed.cif,1.0000268,-0.4092222620653427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag9S2I5_relaxed.cif,-0.18814136,Ag9S2I5,2.875,1.4947825928876748
MatterGen-mp20-base,Ba2MgB5O12_relaxed.cif,1.0008703,-0.0314217059348496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2MgB5O12_relaxed.cif,-2.8421967,Ba2MgB5O12,2.85,1.8241436346954698
MatterGen-mp20-base,BaSrMn4O10_relaxed.cif,0.99962974,-0.8061821009928931,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrMn4O10_relaxed.cif,-2.2319565,BaSrMn4O10,3.3125,1.5699820858850588
MatterGen-mp20-base,Bi7Pt3_relaxed.cif,0.00030605495,-0.0203239580483855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi7Pt3_relaxed.cif,-0.28355944,Bi7Pt3,3.6,1.624807680927192
MatterGen-mp20-base,Al2Co3Cu_relaxed.cif,0.00022716075,-1.406324834026449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2Co3Cu_relaxed.cif,-0.37349868,Al2Co3Cu,8.0,0.0
MatterGen-mp20-base,AlIr3_relaxed.cif,0.00016146153,-0.4177595875896419,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlIr3_relaxed.cif,-0.459564,AlIr3,12.0,0.0
MatterGen-mp20-base,BaNa(B3O5)2_relaxed.cif,0.99969375,-0.7526600403175238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNa(B3O5)2_relaxed.cif,-2.924656,BaNa(B3O5)2,2.3333333333333335,0.6666666666666666
MatterGen-mp20-base,Ba3NbSnGeO4_relaxed.cif,0.00033180043,-0.0937284234221395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3NbSnGeO4_relaxed.cif,-2.1156673,Ba3NbSnGeO4,2.2,1.32664991614216
MatterGen-mp20-base,BaBiF7_relaxed.cif,1.0020884,-0.3705962680349782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaBiF7_relaxed.cif,-2.899804,BaBiF7,1.7777777777777777,1.547598697464902
MatterGen-mp20-base,Be9NbW2_relaxed.cif,-0.00038912892,-1.8255264350791082e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be9NbW2_relaxed.cif,-0.18560837,Be9NbW2,6.0,2.0
MatterGen-mp20-base,Ba2AgSF_relaxed.cif,0.00041481107,-1.113078572514662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2AgSF_relaxed.cif,-2.2126868,Ba2AgSF,4.2,2.4000000000000004
MatterGen-mp20-base,Ba2VMoO8_relaxed.cif,1.000474,-0.2635234756242128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2VMoO8_relaxed.cif,-2.6434164,Ba2VMoO8,2.6666666666666665,2.6246692913372702
MatterGen-mp20-base,AlCu3Cl5OF2_relaxed.cif,0.0013578758,-0.0240791916321035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCu3Cl5OF2_relaxed.cif,-1.6237645,AlCu3Cl5OF2,2.0,0.9128709291752769
MatterGen-mp20-base,Ba2CeTiO6_relaxed.cif,1.0061715,-1.2794975730364335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CeTiO6_relaxed.cif,-3.5647535,Ba2CeTiO6,4.2,4.354308211415448
MatterGen-mp20-base,Ba2CeO6_relaxed.cif,0.99752843,-1.2499969638281694e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CeO6_relaxed.cif,-2.5864305,Ba2CeO6,2.2222222222222223,2.042752923427804
MatterGen-mp20-base,B_relaxed.cif,0.00059210137,-3.137220013788283e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B_relaxed.cif,0.076727524,B,7.0,0.0
MatterGen-mp20-base,Ba3Pb2_relaxed.cif,-0.00096036494,-6.691113946947096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Pb2_relaxed.cif,-0.55324936,Ba3Pb2,4.8,1.469693845669907
MatterGen-mp20-base,BaTlO3_relaxed.cif,-0.0015488714,-1.3245460282378427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTlO3_relaxed.cif,-1.7510594,BaTlO3,4.0,2.5298221281347035
MatterGen-mp20-base,Al3Cd_relaxed.cif,0.0004247725,-9.753490953133804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al3Cd_relaxed.cif,-0.009172618,Al3Cd,12.0,0.0
MatterGen-mp20-base,Be6Nb2CoRu_relaxed.cif,-0.0009163916,-3.8301202809062738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be6Nb2CoRu_relaxed.cif,-0.29813862,Be6Nb2CoRu,7.0,2.7202941017470885
MatterGen-mp20-base,AgPbS_relaxed.cif,0.9704586,-0.6667460361982003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgPbS_relaxed.cif,-0.46929213,AgPbS,2.0,0.0
MatterGen-mp20-base,Bi3WO7_relaxed.cif,0.9976249,-1.1978417421845078,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3WO7_relaxed.cif,-1.857174,Bi3WO7,2.4545454545454546,1.3726971700492272
MatterGen-mp20-base,B2P3W5_relaxed.cif,0.0012924038,-9.476950284579298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B2P3W5_relaxed.cif,-0.36832392,B2P3W5,5.4,1.2
MatterGen-mp20-base,BaPtO3_relaxed.cif,0.0009255409,-2.3262543005021104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaPtO3_relaxed.cif,-1.9148097,BaPtO3,4.2,2.85657137141714
MatterGen-mp20-base,BeCuRu2_relaxed.cif,-0.0021486208,5.344289540669952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeCuRu2_relaxed.cif,0.23884624,BeCuRu2,8.0,0.0
MatterGen-mp20-base,BaCe2TaO7_relaxed.cif,0.99903715,-1.1677687617032249,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCe2TaO7_relaxed.cif,-3.6148314,BaCe2TaO7,2.909090909090909,2.3141676475196102
MatterGen-mp20-base,Ba5Li(SbO6)2_relaxed.cif,1.0005839,-0.0634648523792538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5Li(SbO6)2_relaxed.cif,-2.5312958,Ba5Li(SbO6)2,2.85,1.9563997546513852
MatterGen-mp20-base,AlB(MoC2)2_relaxed.cif,0.00066864863,-0.1843385204334465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlB(MoC2)2_relaxed.cif,0.02572997,AlB(MoC2)2,4.125,1.5360257159305635
MatterGen-mp20-base,BaRe2O7_relaxed.cif,-0.0008890331,-0.5924748170347177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaRe2O7_relaxed.cif,-2.3720906,BaRe2O7,2.5,2.0124611797498106
MatterGen-mp20-base,Ba2ClF6_relaxed.cif,1.003319,-3.9682999704064095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2ClF6_relaxed.cif,-3.111208,Ba2ClF6,3.3333333333333335,2.211083193570267
MatterGen-mp20-base,BaCu2Ag2Sn3_relaxed.cif,-0.00024867803,-6.585883665988575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCu2Ag2Sn3_relaxed.cif,-0.23664716,BaCu2Ag2Sn3,5.5,1.118033988749895
MatterGen-mp20-base,BaFe2Mo2O7F6_relaxed.cif,1.0010471,-0.7080064356787918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaFe2Mo2O7F6_relaxed.cif,-2.4729967,BaFe2Mo2O7F6,2.3333333333333335,1.2909944487358058
MatterGen-mp20-base,AgSb2Cl2O5_relaxed.cif,0.0009957775,-0.913878653108909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgSb2Cl2O5_relaxed.cif,-1.2597485,AgSb2Cl2O5,2.8,1.5362291495737217
MatterGen-mp20-base,BaTmBiO6_relaxed.cif,1.0006816,-0.476576793339785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTmBiO6_relaxed.cif,-2.150142,BaTmBiO6,3.7777777777777777,1.617802197617893
MatterGen-mp20-base,Ba7Y2MnCuTe9_relaxed.cif,0.004073322,-0.0156820470665448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba7Y2MnCuTe9_relaxed.cif,-1.5048579,Ba7Y2MnCuTe9,3.7,2.147091055358389
MatterGen-mp20-base,Ba5EuBiSbO2_relaxed.cif,-0.00036088377,-0.2751478965884175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5EuBiSbO2_relaxed.cif,-1.7597126,Ba5EuBiSbO2,2.5,2.4596747752497685
MatterGen-mp20-base,BaCa(IF)2_relaxed.cif,0.9967121,-0.2034265336380329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa(IF)2_relaxed.cif,-2.972572,BaCa(IF)2,4.666666666666667,1.4907119849998596
MatterGen-mp20-base,Al2NiRh_relaxed.cif,-0.00018314645,-7.800326148527671e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2NiRh_relaxed.cif,-0.8685944,Al2NiRh,8.0,0.0
MatterGen-mp20-base,Ba2CuS4O3_relaxed.cif,0.99972665,-0.1711105886112696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CuS4O3_relaxed.cif,-1.7283535,Ba2CuS4O3,1.5,0.6708203932499369
MatterGen-mp20-base,Ba(CeSi)2_relaxed.cif,0.00010153651,-0.0488693653897084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(CeSi)2_relaxed.cif,-0.45966852,Ba(CeSi)2,3.2,2.638181191654584
MatterGen-mp20-base,Ba3CoO8_relaxed.cif,-0.002471134,-0.1326135791553619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3CoO8_relaxed.cif,-1.8525866,Ba3CoO8,3.0833333333333335,2.722080495176846
MatterGen-mp20-base,Ba8Si3Br_relaxed.cif,0.2518643,-0.4609964298850902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba8Si3Br_relaxed.cif,-0.5694036,Ba8Si3Br,3.8333333333333335,1.818118685772619
MatterGen-mp20-base,Ba2SrGa(H3O4)2_relaxed.cif,1.0001925,-0.0428979771851862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrGa(H3O4)2_relaxed.cif,-2.1920297,Ba2SrGa(H3O4)2,2.2777777777777777,2.304718723632394
MatterGen-mp20-base,Bi2Te3Se_relaxed.cif,0.0026662052,-0.0200400853057938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2Te3Se_relaxed.cif,-0.14692657,Bi2Te3Se,5.0,1.4142135623730951
MatterGen-mp20-base,Ba4FeSb3O4_relaxed.cif,0.9986533,-0.1058993611475708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4FeSb3O4_relaxed.cif,-1.9462978,Ba4FeSb3O4,1.75,1.0103629710818451
MatterGen-mp20-base,BaPrO3_relaxed.cif,-0.0020322613,-0.2664975368823218,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaPrO3_relaxed.cif,-2.8464355,BaPrO3,3.2,1.9390719429665317
MatterGen-mp20-base,BaAgF3_relaxed.cif,0.9719721,-0.0556864671968586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAgF3_relaxed.cif,-2.9414723,BaAgF3,4.8,0.9797958971132713
MatterGen-mp20-base,BaAsIF9_relaxed.cif,1.0021403,-1.692940216434294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAsIF9_relaxed.cif,-2.6910524,BaAsIF9,1.5833333333333333,1.3819269959814167
MatterGen-mp20-base,BaYbOsO7_relaxed.cif,0.0006243512,-0.1784162886442022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaYbOsO7_relaxed.cif,-2.1138332,BaYbOsO7,2.2,1.8867962264113207
MatterGen-mp20-base,AsO2_relaxed.cif,1.0009966,-1.2697504375565285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AsO2_relaxed.cif,-1.6236728,AsO2,2.0,0.9128709291752769
MatterGen-mp20-base,B3PPt8_relaxed.cif,-0.0027105063,-0.0239181129356296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B3PPt8_relaxed.cif,-0.30291855,B3PPt8,3.75,2.0463381929681126
MatterGen-mp20-base,Ba6FeBi3_relaxed.cif,-0.00019415468,-0.0243269486023314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba6FeBi3_relaxed.cif,-0.63245136,Ba6FeBi3,7.2,2.5612496949731396
MatterGen-mp20-base,Ag6BiSe12_relaxed.cif,0.0041932426,-0.2451695764333395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag6BiSe12_relaxed.cif,-0.34867823,Ag6BiSe12,2.6315789473684212,1.3459696686888865
MatterGen-mp20-base,Al3FeAgO7_relaxed.cif,1.0002589,-0.0756274413435862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al3FeAgO7_relaxed.cif,-2.5848577,Al3FeAgO7,3.75,1.2332207155790618
MatterGen-mp20-base,Ba(NiN)2_relaxed.cif,0.0007955842,-0.6610703254802694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(NiN)2_relaxed.cif,-0.33653554,Ba(NiN)2,5.2,5.5641710972974225
MatterGen-mp20-base,Ba3PrCo2(RuO6)2_relaxed.cif,0.00033460557,-1.846886151300009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3PrCo2(RuO6)2_relaxed.cif,-2.244142,Ba3PrCo2(RuO6)2,4.2,3.443835071544513
MatterGen-mp20-base,Ba2SrZrO6_relaxed.cif,0.99804175,-0.937830378959331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrZrO6_relaxed.cif,-2.8970852,Ba2SrZrO6,3.2,1.9390719429665317
MatterGen-mp20-base,Ba3Hf5S12_relaxed.cif,0.999892,-0.0280706735284324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Hf5S12_relaxed.cif,-2.1091127,Ba3Hf5S12,3.85,1.710993863226867
MatterGen-mp20-base,Ba4Ge4Pt3_relaxed.cif,0.00090046227,-6.42033227659618e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Ge4Pt3_relaxed.cif,-0.813275,Ba4Ge4Pt3,5.454545454545454,3.869781209780502
MatterGen-mp20-base,Ba3Sr2AlSiHgPdSe5N2_relaxed.cif,1.0002593,-0.4426572566468738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Sr2AlSiHgPdSe5N2_relaxed.cif,-1.4955925,Ba3Sr2AlSiHgPdSe5N2,1.875,1.4523687548277813
MatterGen-mp20-base,Ba(GeRh)4_relaxed.cif,0.00058533624,-1.32973240663762e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(GeRh)4_relaxed.cif,-0.6206323,Ba(GeRh)4,5.333333333333333,3.771236166328254
MatterGen-mp20-base,Ba(MgRh)2_relaxed.cif,-0.0009539798,-8.172102203970118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(MgRh)2_relaxed.cif,-0.36083096,Ba(MgRh)2,6.8,4.621688003316537
MatterGen-mp20-base,BaGd(NiO3)2_relaxed.cif,-0.0011971518,-0.0718121560727112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaGd(NiO3)2_relaxed.cif,-1.8826443,BaGd(NiO3)2,3.3,2.368543856465402
MatterGen-mp20-base,BaAg_relaxed.cif,7.0180744e-05,-1.7811279825516765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAg_relaxed.cif,-0.28444582,BaAg,4.5,2.5
MatterGen-mp20-base,BaCaCl4_relaxed.cif,1.000792,-1.685286497759873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaCl4_relaxed.cif,-2.8312166,BaCaCl4,3.3333333333333335,2.6874192494328497
MatterGen-mp20-base,Ba2EuBiO5_relaxed.cif,-0.0017687082,-0.0938668764449425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2EuBiO5_relaxed.cif,-2.634553,Ba2EuBiO5,3.0,1.632993161855452
MatterGen-mp20-base,Ba2LiSn_relaxed.cif,-0.0014528781,-0.0415098783009342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2LiSn_relaxed.cif,-0.45314643,Ba2LiSn,3.9166666666666665,2.0190069065976197
MatterGen-mp20-base,Ba3Y3S8_relaxed.cif,0.9996979,-0.0718702164431014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Y3S8_relaxed.cif,-2.4243941,Ba3Y3S8,4.285714285714286,1.749635530559413
MatterGen-mp20-base,BaBO3_relaxed.cif,1.0003865,-0.4508059606001361,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaBO3_relaxed.cif,-2.7895808,BaBO3,2.6,2.3323807579381204
MatterGen-mp20-base,Ba2Lu2O5_relaxed.cif,0.9997494,-2.040481493312273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Lu2O5_relaxed.cif,-3.6132185,Ba2Lu2O5,4.444444444444445,3.337034981706935
MatterGen-mp20-base,BaSr3CaCo2O13_relaxed.cif,0.99880207,-0.756020721528767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr3CaCo2O13_relaxed.cif,-1.9433179,BaSr3CaCo2O13,3.1,2.808914381037628
MatterGen-mp20-base,Ba9Al3Si4Sn_relaxed.cif,-0.00019460171,-2.1368238109932194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba9Al3Si4Sn_relaxed.cif,-0.3790263,Ba9Al3Si4Sn,4.235294117647059,1.8638799432652777
MatterGen-mp20-base,BeGeS3_relaxed.cif,0.9996896,-0.0573803022841797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeGeS3_relaxed.cif,-0.92874205,BeGeS3,3.2,0.7483314773547882
MatterGen-mp20-base,As4Pd9Pb7_relaxed.cif,0.00022283942,-0.0445877014581054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As4Pd9Pb7_relaxed.cif,-0.32744256,As4Pd9Pb7,4.2,1.9131126469708994
MatterGen-mp20-base,Ba5Ir_relaxed.cif,-0.0002539754,-0.4662355380451141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5Ir_relaxed.cif,-0.10353542,Ba5Ir,3.0,3.24037034920393
MatterGen-mp20-base,BaMgAlBi4O11_relaxed.cif,1.0006611,-0.1905576898469853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMgAlBi4O11_relaxed.cif,-2.1266136,BaMgAlBi4O11,2.6666666666666665,1.3743685418725538
MatterGen-mp20-base,BaSbO3_relaxed.cif,0.002154164,-1.0202883040624586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSbO3_relaxed.cif,-2.4984748,BaSbO3,4.8,3.919183588453085
MatterGen-mp20-base,Al2Bi2SbO2_relaxed.cif,0.002410788,-3.5506368206782586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2Bi2SbO2_relaxed.cif,-1.5747874,Al2Bi2SbO2,3.2857142857142856,1.0301575072754257
MatterGen-mp20-base,Ba5Sr4Bi11_relaxed.cif,0.001096826,-0.0137726900605447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5Sr4Bi11_relaxed.cif,-0.8311461,Ba5Sr4Bi11,4.95,2.5391927851189244
MatterGen-mp20-base,BaIO3_relaxed.cif,0.9944681,-3.074822946609036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaIO3_relaxed.cif,-1.9887655,BaIO3,2.4,1.9595917942265424
MatterGen-mp20-base,Ba2Zn2As4O_relaxed.cif,0.9982513,-0.5055911594293405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Zn2As4O_relaxed.cif,-1.0208677,Ba2Zn2As4O,2.7777777777777777,1.617802197617893
MatterGen-mp20-base,Ba3Sr2O5_relaxed.cif,0.9985337,-0.6604353013205079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Sr2O5_relaxed.cif,-2.8974373,Ba3Sr2O5,6.0,0.0
MatterGen-mp20-base,BaLa2TaO7_relaxed.cif,0.9986254,-0.1421930238158438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLa2TaO7_relaxed.cif,-3.480656,BaLa2TaO7,2.8181818181818183,1.8497263590341642
MatterGen-mp20-base,BaErZr3Sb4_relaxed.cif,-0.0008877851,-0.8147432111781719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaErZr3Sb4_relaxed.cif,-0.8454876,BaErZr3Sb4,6.444444444444445,1.7708197167232473
MatterGen-mp20-base,Be3Ir4_relaxed.cif,0.0006820373,-0.1012208443032108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be3Ir4_relaxed.cif,-0.5081289,Be3Ir4,4.571428571428571,1.5907898179514348
MatterGen-mp20-base,Bi3H_relaxed.cif,-0.0015597008,-1.30052292635958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3H_relaxed.cif,-0.04333414,Bi3H,1.25,0.4330127018922193
MatterGen-mp20-base,Al2Ni3_relaxed.cif,0.00085379183,-1.1026130997074906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2Ni3_relaxed.cif,-0.5818691,Al2Ni3,8.4,0.7999999999999999
MatterGen-mp20-base,BaSr3I7_relaxed.cif,1.0004268,-0.0142563984333014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr3I7_relaxed.cif,-1.662917,BaSr3I7,4.2727272727272725,1.3545149477955765
MatterGen-mp20-base,Ba(BO2)3_relaxed.cif,1.0010297,-0.2706802864415635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(BO2)3_relaxed.cif,-2.8436441,Ba(BO2)3,2.65,1.558043645088288
MatterGen-mp20-base,AgHgRh_relaxed.cif,-0.0009948909,-0.0181226069861165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgHgRh_relaxed.cif,0.08651839,AgHgRh,12.0,0.0
MatterGen-mp20-base,BaLaLuTe_relaxed.cif,-0.00013853237,-0.0555991344734779,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaLuTe_relaxed.cif,-0.8162031,BaLaLuTe,5.5,0.8660254037844386
MatterGen-mp20-base,BaCdBiH_relaxed.cif,0.99926937,-3.151212076990231e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCdBiH_relaxed.cif,-0.5293436,BaCdBiH,2.0,1.0
MatterGen-mp20-base,Ba2Sr2NiMoO9_relaxed.cif,0.9986316,-0.5842407838233442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Sr2NiMoO9_relaxed.cif,-2.4539769,Ba2Sr2NiMoO9,3.066666666666667,2.322833518691246
MatterGen-mp20-base,Ba2IOF2_relaxed.cif,0.9996338,-1.5803722334334596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2IOF2_relaxed.cif,-3.216393,Ba2IOF2,6.666666666666667,3.7712361663282534
MatterGen-mp20-base,BaBi3TeO5_relaxed.cif,0.00093363225,-2.451182673710554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaBi3TeO5_relaxed.cif,-1.673554,BaBi3TeO5,3.0,2.0
MatterGen-mp20-base,BaMn2Ge2H_relaxed.cif,-0.00073022395,-1.1368905977857945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMn2Ge2H_relaxed.cif,-0.33837485,BaMn2Ge2H,4.333333333333333,2.68741924943285
MatterGen-mp20-base,Ba3Nb3O14_relaxed.cif,0.99936473,-0.1454235282186543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Nb3O14_relaxed.cif,-2.4938247,Ba3Nb3O14,1.95,1.7168284713389397
MatterGen-mp20-base,Ba2TaCu3O8_relaxed.cif,0.9992889,-0.7191160950573267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2TaCu3O8_relaxed.cif,-2.2644608,Ba2TaCu3O8,3.2857142857142856,1.385051387833237
MatterGen-mp20-base,AlGa2AgSe4_relaxed.cif,1.0007994,-0.7913385605870503,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlGa2AgSe4_relaxed.cif,-0.66371596,AlGa2AgSe4,3.0,1.0
MatterGen-mp20-base,BaAl(AgS2)2_relaxed.cif,1.0007154,-0.060803497400665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAl(AgS2)2_relaxed.cif,-1.215049,BaAl(AgS2)2,3.375,2.595067436503337
MatterGen-mp20-base,AlCu5(ClO3)2_relaxed.cif,-0.001674816,-0.0540271134793876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCu5(ClO3)2_relaxed.cif,-1.3348404,AlCu5(ClO3)2,3.4285714285714284,0.9035079029052512
MatterGen-mp20-base,Bi3Rh4Se5_relaxed.cif,0.99744284,-0.007318678236363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Rh4Se5_relaxed.cif,-0.5700584,Bi3Rh4Se5,4.666666666666667,0.9428090415820634
MatterGen-mp20-base,BaMnNiBiO6_relaxed.cif,0.9997411,-2.484901083304859,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMnNiBiO6_relaxed.cif,-1.8583053,BaMnNiBiO6,2.6,1.4966629547095767
MatterGen-mp20-base,Ba2MgTaO6_relaxed.cif,0.99927676,-0.9001121144734995,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2MgTaO6_relaxed.cif,-3.0027769,Ba2MgTaO6,2.7,1.7349351572897473
MatterGen-mp20-base,BaSr3ZrGaN4_relaxed.cif,1.0012313,-0.1132560620414893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr3ZrGaN4_relaxed.cif,-0.9789666,BaSr3ZrGaN4,2.3,1.2688577540449522
MatterGen-mp20-base,Ba4Sn3Au5_relaxed.cif,0.001587104,-0.0223783275407117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Sn3Au5_relaxed.cif,-0.7001083,Ba4Sn3Au5,4.333333333333333,2.1343747458109497
MatterGen-mp20-base,BaYGa6CuNi_relaxed.cif,-0.0013550594,-0.0446881527901768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaYGa6CuNi_relaxed.cif,-0.4677123,BaYGa6CuNi,3.8,1.9390719429665317
MatterGen-mp20-base,BaEr2CuS4_relaxed.cif,1.000671,-0.0787913522521429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaEr2CuS4_relaxed.cif,-2.0517628,BaEr2CuS4,3.5,2.179449471770337
MatterGen-mp20-base,BaSiPt_relaxed.cif,8.0905855e-05,-4.7073408421482164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSiPt_relaxed.cif,-0.9083575,BaSiPt,6.0,4.242640687119285
MatterGen-mp20-base,AlNi2Ge_relaxed.cif,-0.00028129667,-6.074973609431511e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlNi2Ge_relaxed.cif,-0.50784624,AlNi2Ge,12.0,0.0
MatterGen-mp20-base,BeCu5_relaxed.cif,0.0015881136,-1.6667089793165122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeCu5_relaxed.cif,0.022435203,BeCu5,8.0,0.0
MatterGen-mp20-base,BaSrO_relaxed.cif,0.9969672,-9.385286521847525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrO_relaxed.cif,-1.9290652,BaSrO,3.25,0.82915619758885
MatterGen-mp20-base,Ba2LiNbTeO7_relaxed.cif,0.998137,-0.659842311903776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2LiNbTeO7_relaxed.cif,-2.7898862,Ba2LiNbTeO7,2.9166666666666665,1.977301752950779
MatterGen-mp20-base,BaNbO4_relaxed.cif,1.000674,-1.0355067357756522,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNbO4_relaxed.cif,-2.8046534,BaNbO4,2.3333333333333335,1.7950549357115015
MatterGen-mp20-base,BIrO3_relaxed.cif,1.0015956,-0.4473478363520197,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BIrO3_relaxed.cif,-1.7583758,BIrO3,2.4,1.9595917942265424
MatterGen-mp20-base,Ba4HIr2O11_relaxed.cif,-0.0027725473,-0.0608817767564472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4HIr2O11_relaxed.cif,-2.1646533,Ba4HIr2O11,2.388888888888889,1.889705705743883
MatterGen-mp20-base,Ba3Tb3MnO9_relaxed.cif,1.0013975,-0.5403994805303993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Tb3MnO9_relaxed.cif,-3.2534113,Ba3Tb3MnO9,3.75,1.8200274723201295
MatterGen-mp20-base,Ba2MnWO7_relaxed.cif,0.9978756,-6.461591491574752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2MnWO7_relaxed.cif,-2.2950492,Ba2MnWO7,3.0,2.5584085962673253
MatterGen-mp20-base,Ba2Eu3O5_relaxed.cif,-0.0016314685,-0.0756892111772597,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Eu3O5_relaxed.cif,-3.0186508,Ba2Eu3O5,3.2,0.8717797887081347
MatterGen-mp20-base,BaSr5Ca2_relaxed.cif,-0.002128657,-7.964088046796522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr5Ca2_relaxed.cif,0.0046102554,BaSr5Ca2,12.0,0.0
MatterGen-mp20-base,BaLaBi2(ClO)3_relaxed.cif,0.999491,-2.0668277292100945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaBi2(ClO)3_relaxed.cif,-2.340435,BaLaBi2(ClO)3,2.4,0.8
MatterGen-mp20-base,Ba(MgGa)2_relaxed.cif,-0.0005837083,-1.0845978708041544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(MgGa)2_relaxed.cif,-0.3282165,Ba(MgGa)2,6.0,2.1908902300206643
MatterGen-mp20-base,Bi4SBrO_relaxed.cif,0.0002784878,-0.7647932775756783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi4SBrO_relaxed.cif,-0.8048904,Bi4SBrO,4.428571428571429,2.1285234893930487
MatterGen-mp20-base,Ba3YW3O13_relaxed.cif,1.0001646,-1.1972797162410058,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3YW3O13_relaxed.cif,-2.6634371,Ba3YW3O13,1.85,1.107925990308017
MatterGen-mp20-base,Ag2Sn_relaxed.cif,5.2642077e-05,-0.1116942770959363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2Sn_relaxed.cif,0.003087908,Ag2Sn,8.222222222222221,0.7856742013183861
MatterGen-mp20-base,Ba5SiSn3H3I3O5_relaxed.cif,0.99926865,-0.0273866752833665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5SiSn3H3I3O5_relaxed.cif,-1.7770796,Ba5SiSn3H3I3O5,2.25,1.7853571071357126
MatterGen-mp20-base,BaEu2BiO6_relaxed.cif,-0.0007368326,-1.1273103117318883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaEu2BiO6_relaxed.cif,-2.5584006,BaEu2BiO6,3.0,1.61245154965971
MatterGen-mp20-base,BaGaSe3_relaxed.cif,1.0000376,-0.1593565654349056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaGaSe3_relaxed.cif,-1.3393654,BaGaSe3,3.0,1.9493588689617927
MatterGen-mp20-base,BaH2Pd_relaxed.cif,-0.001342278,-11.596100454991332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaH2Pd_relaxed.cif,-0.557917,BaH2Pd,4.0,2.449489742783178
MatterGen-mp20-base,BaZn3CuAs3_relaxed.cif,0.9993557,-0.1634744440277055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZn3CuAs3_relaxed.cif,-0.44709212,BaZn3CuAs3,4.75,1.3919410907075054
MatterGen-mp20-base,B4(IrRh)3_relaxed.cif,-0.00045908242,-0.0417981989682077,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B4(IrRh)3_relaxed.cif,-0.27526322,B4(IrRh)3,4.6,1.2
MatterGen-mp20-base,Bi2Pb2S3BrCl_relaxed.cif,0.9986073,-1.892005511836948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2Pb2S3BrCl_relaxed.cif,-0.89353704,Bi2Pb2S3BrCl,3.5555555555555554,0.9558139185602919
MatterGen-mp20-base,Al7Cu5_relaxed.cif,0.001204323,-1.209609658351612e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al7Cu5_relaxed.cif,-0.17914166,Al7Cu5,10.333333333333334,1.972026594366539
MatterGen-mp20-base,AgOs2RhO7_relaxed.cif,-0.0018514954,-0.0849776989426194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgOs2RhO7_relaxed.cif,-1.2111695,AgOs2RhO7,2.8181818181818183,1.113404428537808
MatterGen-mp20-base,BaAs(OF2)2_relaxed.cif,1.0028218,-0.9718008675666724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAs(OF2)2_relaxed.cif,-2.8300388,BaAs(OF2)2,3.0,3.774917217635375
MatterGen-mp20-base,Ba2Sr11CaGa2_relaxed.cif,-0.0018531457,-0.009486209695645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Sr11CaGa2_relaxed.cif,-0.10681701,Ba2Sr11CaGa2,9.75,3.031088913245535
MatterGen-mp20-base,BaAgBr3_relaxed.cif,1.0008807,-0.1843039479685937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAgBr3_relaxed.cif,-1.7535943,BaAgBr3,2.8,1.9390719429665317
MatterGen-mp20-base,Ba2ErBiO6_relaxed.cif,0.0014923476,-0.3391394140964756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2ErBiO6_relaxed.cif,-2.7313898,Ba2ErBiO6,3.0,1.6733200530681511
MatterGen-mp20-base,Bi3O7_relaxed.cif,0.004531741,-1.3770508685193097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3O7_relaxed.cif,-1.2225655,Bi3O7,3.0,1.3416407864998738
MatterGen-mp20-base,BaS2O5_relaxed.cif,1.0001544,-1.67669922950823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaS2O5_relaxed.cif,-2.2572303,BaS2O5,2.25,2.222048604328897
MatterGen-mp20-base,BaSrYReO6_relaxed.cif,-3.5297126e-05,-0.4748589736442267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrYReO6_relaxed.cif,-3.0669308,BaSrYReO6,3.0,2.449489742783178
MatterGen-mp20-base,BaNaAu2_relaxed.cif,-0.0012279749,-0.15933848357485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNaAu2_relaxed.cif,-0.5203124,BaNaAu2,8.0,0.0
MatterGen-mp20-base,Ba2SrPrCuNiWO13_relaxed.cif,0.99879,-0.0482276924476113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrPrCuNiWO13_relaxed.cif,-2.093237,Ba2SrPrCuNiWO13,2.65,2.3296995514443486
MatterGen-mp20-base,BaCr2CuH4NO9_relaxed.cif,0.9989227,-0.0918202475042321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCr2CuH4NO9_relaxed.cif,-1.7155225,BaCr2CuH4NO9,2.2777777777777777,2.180865158487836
MatterGen-mp20-base,Ba2NaGa2O5_relaxed.cif,0.9993571,-4.622789304719665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NaGa2O5_relaxed.cif,-2.498093,Ba2NaGa2O5,2.5,1.4317821063276353
MatterGen-mp20-base,Al(BRh)2_relaxed.cif,-0.000367105,-4.939002862767202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al(BRh)2_relaxed.cif,-0.5241209,Al(BRh)2,4.8,1.469693845669907
MatterGen-mp20-base,Ba10BrO4_relaxed.cif,-0.0025561377,-0.0011792172801569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba10BrO4_relaxed.cif,-1.9532136,Ba10BrO4,2.466666666666667,1.359738536958076
MatterGen-mp20-base,BaCuAgTe_relaxed.cif,0.0024301,-0.6248771064879348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCuAgTe_relaxed.cif,-0.7669796,BaCuAgTe,4.75,2.277608394786075
MatterGen-mp20-base,Ba2Tl2CdIn3_relaxed.cif,-0.0013599396,-0.0188819651814613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Tl2CdIn3_relaxed.cif,-0.365588,Ba2Tl2CdIn3,6.25,1.6393596310755
MatterGen-mp20-base,Ba3Tm2ZrO6_relaxed.cif,1.0032079,-0.0171453352801543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Tm2ZrO6_relaxed.cif,-2.9833872,Ba3Tm2ZrO6,3.5,1.8027756377319946
MatterGen-mp20-base,Ba2LaTeO6_relaxed.cif,-0.0011554137,-10.673917761284812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2LaTeO6_relaxed.cif,-2.8642902,Ba2LaTeO6,2.8,2.227105745132009
MatterGen-mp20-base,Ba2SrNdTaO9_relaxed.cif,-0.0029435493,-1.801286890208073,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrNdTaO9_relaxed.cif,-2.8617015,Ba2SrNdTaO9,3.357142857142857,2.8687265182890282
MatterGen-mp20-base,BaAlCu4_relaxed.cif,0.0006958842,-1.071932450525451e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAlCu4_relaxed.cif,-0.15956692,BaAlCu4,8.333333333333334,2.6874192494328506
MatterGen-mp20-base,Ag2(HO)3_relaxed.cif,-0.0010425337,-0.7487525949452013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2(HO)3_relaxed.cif,-0.8185756,Ag2(HO)3,1.5,1.0
MatterGen-mp20-base,Be2PdPt_relaxed.cif,-0.0010154173,-5.4456954871468016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be2PdPt_relaxed.cif,-0.68969774,Be2PdPt,8.0,0.0
MatterGen-mp20-base,BaSr2LaCl8_relaxed.cif,1.0001398,-0.3878679773796289,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr2LaCl8_relaxed.cif,-2.8652425,BaSr2LaCl8,4.666666666666667,1.699673171197595
MatterGen-mp20-base,Ba2Nd3Se7_relaxed.cif,0.998314,-1.5540780015290534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Nd3Se7_relaxed.cif,-2.141155,Ba2Nd3Se7,4.5,1.6072751268321592
MatterGen-mp20-base,Ag4F5_relaxed.cif,-0.0010591261,-0.8766434531062567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag4F5_relaxed.cif,-1.3161885,Ag4F5,3.5555555555555554,0.6849348892187752
MatterGen-mp20-base,Al6CoGe_relaxed.cif,0.00070600957,-0.9492372609399888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al6CoGe_relaxed.cif,-0.0863404,Al6CoGe,10.75,1.3919410907075054
MatterGen-mp20-base,Ba4SnBi4Pb_relaxed.cif,-0.00048339367,-0.7125308593364307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4SnBi4Pb_relaxed.cif,-0.6916003,Ba4SnBi4Pb,5.4,2.973213749463701
MatterGen-mp20-base,Ba2DyWO7_relaxed.cif,0.99939585,-3.8096940350633592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2DyWO7_relaxed.cif,-2.9887395,Ba2DyWO7,2.1818181818181817,1.7999081702930302
MatterGen-mp20-base,AlZnCuO4_relaxed.cif,0.99881077,-0.053221458666883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlZnCuO4_relaxed.cif,-1.9329387,AlZnCuO4,3.5,1.118033988749895
MatterGen-mp20-base,Bi4Sb(IO3)2_relaxed.cif,0.9992938,-0.7011530872415151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi4Sb(IO3)2_relaxed.cif,-1.4351045,Bi4Sb(IO3)2,2.6153846153846154,0.923076923076923
MatterGen-mp20-base,BaSrGd2O6_relaxed.cif,0.99927056,-3.1300799888265165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrGd2O6_relaxed.cif,-3.0628924,BaSrGd2O6,4.3,1.676305461424021
MatterGen-mp20-base,B7Ir10Os_relaxed.cif,-0.0006008148,-6.93121939162361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B7Ir10Os_relaxed.cif,-0.06955349,B7Ir10Os,4.111111111111111,1.882341594010824
MatterGen-mp20-base,AlSi2GeMo3_relaxed.cif,0.00019579753,-0.0902102463421747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlSi2GeMo3_relaxed.cif,-0.35626188,AlSi2GeMo3,6.714285714285714,1.0301575072754257
MatterGen-mp20-base,Ba3Cl4F3_relaxed.cif,1.0009867,-2.8248449012469963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Cl4F3_relaxed.cif,-3.3287508,Ba3Cl4F3,4.6,2.4576411454889016
MatterGen-mp20-base,BaI3_relaxed.cif,0.99932945,-0.4049825219388727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaI3_relaxed.cif,-0.9785186,BaI3,6.5,1.5
MatterGen-mp20-base,BaEuH2(BrO)2_relaxed.cif,0.9992422,-0.176848289005012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaEuH2(BrO)2_relaxed.cif,-2.2700524,BaEuH2(BrO)2,2.125,1.165922381636102
MatterGen-mp20-base,Ba2AgPbO6_relaxed.cif,-0.00083173066,-4.548534528893277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2AgPbO6_relaxed.cif,-1.747274,Ba2AgPbO6,4.8,3.919183588453085
MatterGen-mp20-base,Ba3InN_relaxed.cif,-0.0033462495,-0.6327963991416908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3InN_relaxed.cif,-0.4999871,Ba3InN,4.8,3.919183588453085
MatterGen-mp20-base,Ba5Mg3O8_relaxed.cif,0.9999647,-0.0525445525820418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5Mg3O8_relaxed.cif,-2.8374195,Ba5Mg3O8,2.9375,1.5995604865087159
MatterGen-mp20-base,Ba2Si2S7_relaxed.cif,1.0014849,-0.268461304446055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Si2S7_relaxed.cif,-1.5483773,Ba2Si2S7,2.727272727272727,1.8630819574471995
MatterGen-mp20-base,Al4Cu7_relaxed.cif,0.0017329045,-1.645235897679909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al4Cu7_relaxed.cif,-0.15811998,Al4Cu7,8.0,2.449489742783178
MatterGen-mp20-base,Ba2TbTeO6_relaxed.cif,0.0055433996,-10.663497182604274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2TbTeO6_relaxed.cif,-2.9179301,Ba2TbTeO6,4.8,3.919183588453085
MatterGen-mp20-base,Bi6IrBr9_relaxed.cif,0.99998605,-0.462540531952703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi6IrBr9_relaxed.cif,-0.7058176,Bi6IrBr9,2.0,1.2747548783981961
MatterGen-mp20-base,BaTlSb4(TeO)2_relaxed.cif,1.0000342,-1.2546946265922383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTlSb4(TeO)2_relaxed.cif,-1.1461691,BaTlSb4(TeO)2,2.2,1.077032961426901
MatterGen-mp20-base,Ba2NaSi2O7_relaxed.cif,0.9996152,-1.257540435416442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NaSi2O7_relaxed.cif,-3.107587,Ba2NaSi2O7,2.75,2.277608394786075
MatterGen-mp20-base,Ba6SrBr4N3_relaxed.cif,1.0004294,-0.1004547282398734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba6SrBr4N3_relaxed.cif,-1.4841845,Ba6SrBr4N3,2.5714285714285716,1.6350747346085137
MatterGen-mp20-base,BaLaCe4Mn2O12_relaxed.cif,0.99927664,-0.0274242484583447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaCe4Mn2O12_relaxed.cif,-3.4148686,BaLaCe4Mn2O12,3.55,1.8296174463531987
MatterGen-mp20-base,Ag3Pt7O10_relaxed.cif,0.0020328835,-2.0736151301595258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag3Pt7O10_relaxed.cif,-0.7292311,Ag3Pt7O10,2.9,0.7681145747868608
MatterGen-mp20-base,Ba2(CuO)3_relaxed.cif,-0.001292903,-0.2741583804651143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2(CuO)3_relaxed.cif,-1.6329554,Ba2(CuO)3,2.5,1.0
MatterGen-mp20-base,AlSi2_relaxed.cif,-6.431714e-05,-3.234919594046309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlSi2_relaxed.cif,0.27372867,AlSi2,8.666666666666666,2.357022603955158
MatterGen-mp20-base,Ba2CuH2O5_relaxed.cif,0.9996085,-0.6760580196234804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CuH2O5_relaxed.cif,-1.9354491,Ba2CuH2O5,2.3,2.1931712199461306
MatterGen-mp20-base,Ba2PbF9_relaxed.cif,1.0001767,-0.4293673148331213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2PbF9_relaxed.cif,-3.0861242,Ba2PbF9,2.5833333333333335,2.43099202430247
MatterGen-mp20-base,BH5_relaxed.cif,0.9972123,-1.3804209550134028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BH5_relaxed.cif,-0.034907684,BH5,1.3333333333333333,0.7453559924999298
MatterGen-mp20-base,Ba6Zr2SeS11_relaxed.cif,0.99989665,-1.2618627914561906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba6Zr2SeS11_relaxed.cif,-2.0455878,Ba6Zr2SeS11,2.95,1.961504524593303
MatterGen-mp20-base,Bi3Te5(IrPt)2_relaxed.cif,0.0007142909,-8.104438050518192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Te5(IrPt)2_relaxed.cif,-0.50430465,Bi3Te5(IrPt)2,4.25,1.299038105676658
MatterGen-mp20-base,BaNd2TiO6_relaxed.cif,0.99862516,-0.1906173807829805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNd2TiO6_relaxed.cif,-3.5787008,BaNd2TiO6,2.9,2.1656407827707715
MatterGen-mp20-base,Ba2HfIrO6_relaxed.cif,-0.0024833977,-2.644043789602504e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2HfIrO6_relaxed.cif,-2.9147449,Ba2HfIrO6,4.8,3.919183588453085
MatterGen-mp20-base,Ba5CaAl3Si7_relaxed.cif,-6.787479e-06,-3.042810894287623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5CaAl3Si7_relaxed.cif,-0.35530418,Ba5CaAl3Si7,5.0,3.840572873934304
MatterGen-mp20-base,Ba3Li2Co2Cu2O9_relaxed.cif,0.0014805458,-0.0954746882810302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Li2Co2Cu2O9_relaxed.cif,-1.9157723,Ba3Li2Co2Cu2O9,2.888888888888889,1.1493422703098444
MatterGen-mp20-base,Ba7SrN4_relaxed.cif,-0.001905553,-2.0213498358136945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba7SrN4_relaxed.cif,-0.4429885,Ba7SrN4,3.1666666666666665,1.1426091000668406
MatterGen-mp20-base,Al7NiO12_relaxed.cif,1.0000244,-0.1846909760956391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al7NiO12_relaxed.cif,-3.0026457,Al7NiO12,3.55,0.9733961166965891
MatterGen-mp20-base,BaSr3TlCuO6_relaxed.cif,1.0012277,-0.4235407737092841,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr3TlCuO6_relaxed.cif,-2.3949554,BaSr3TlCuO6,3.0,1.8708286933869707
MatterGen-mp20-base,Ba3YFe2(Se2O)2_relaxed.cif,0.0026733316,-0.0661198516956955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3YFe2(Se2O)2_relaxed.cif,-1.95588,Ba3YFe2(Se2O)2,2.6666666666666665,1.6499158227686108
MatterGen-mp20-base,BaSnBi2PbBrO6_relaxed.cif,0.9995276,-0.2506806973817246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSnBi2PbBrO6_relaxed.cif,-1.8742281,BaSnBi2PbBrO6,2.4166666666666665,0.8620067027323833
MatterGen-mp20-base,AgSbSI_relaxed.cif,0.9988589,-0.224504259075411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgSbSI_relaxed.cif,-0.43494207,AgSbSI,2.0,0.7071067811865476
MatterGen-mp20-base,AsPd4S3_relaxed.cif,0.99773145,-0.5407997742478069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AsPd4S3_relaxed.cif,-0.6233282,AsPd4S3,4.0,0.0
MatterGen-mp20-base,BaMoO3_relaxed.cif,-0.0015852079,-12.344076604629295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMoO3_relaxed.cif,-2.5929034,BaMoO3,4.8,3.919183588453085
MatterGen-mp20-base,Ba4Cl5F3_relaxed.cif,1.0005859,-0.0613304713677823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Cl5F3_relaxed.cif,-3.4026556,Ba4Cl5F3,4.583333333333333,1.6562172428626494
MatterGen-mp20-base,Ba2SrSnAu_relaxed.cif,0.00077322125,-0.0459144969239332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrSnAu_relaxed.cif,-0.6921842,Ba2SrSnAu,3.6,2.3323807579381204
MatterGen-mp20-base,AlTl3(IF7)2_relaxed.cif,1.0000858,-1.3604890735415565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlTl3(IF7)2_relaxed.cif,-2.3305206,AlTl3(IF7)2,1.6,1.1575836902790224
MatterGen-mp20-base,BaFe2(PI2)2_relaxed.cif,0.9987687,-0.0549884090072221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaFe2(PI2)2_relaxed.cif,-0.96433616,BaFe2(PI2)2,2.2222222222222223,2.096440251568134
MatterGen-mp20-base,Ba2Pb3_relaxed.cif,-0.0017248541,-0.6303653140967026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Pb3_relaxed.cif,-0.5189325,Ba2Pb3,6.3,3.716180835212409
MatterGen-mp20-base,BaSrZrCuO7_relaxed.cif,0.005506411,-4.532503266789047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrZrCuO7_relaxed.cif,-2.439615,BaSrZrCuO7,2.6363636363636362,1.6109131951517592
MatterGen-mp20-base,Ba3Gd2Hf3O11_relaxed.cif,0.9991976,-1.6107895718552876e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Gd2Hf3O11_relaxed.cif,-3.6537404,Ba3Gd2Hf3O11,2.736842105263158,1.5842017835044642
MatterGen-mp20-base,Ag(SnSe2)2_relaxed.cif,0.0017303713,-7.516687675071834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag(SnSe2)2_relaxed.cif,-0.4391139,Ag(SnSe2)2,5.142857142857143,0.8329931278350429
MatterGen-mp20-base,Ba2Co2B2H_relaxed.cif,-0.0007743612,-0.1638190956346756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Co2B2H_relaxed.cif,-0.33087528,Ba2Co2B2H,3.7142857142857144,2.1852940772540506
MatterGen-mp20-base,AlCuGe_relaxed.cif,0.00045391172,-1.3226558969193838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCuGe_relaxed.cif,-0.014418572,AlCuGe,6.0,3.265986323710904
MatterGen-mp20-base,Be3Fe2(CoN2)2_relaxed.cif,0.00027533248,-0.1975086158995998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be3Fe2(CoN2)2_relaxed.cif,-0.5863866,Be3Fe2(CoN2)2,2.6363636363636362,0.6428243465332251
MatterGen-mp20-base,Ba2LaWO6_relaxed.cif,1.001006,-0.0217482307708113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2LaWO6_relaxed.cif,-3.1096528,Ba2LaWO6,3.0,2.449489742783178
MatterGen-mp20-base,Al2Ag_relaxed.cif,0.00055253506,-0.1371632920864361,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2Ag_relaxed.cif,-0.03171456,Al2Ag,12.0,0.0
MatterGen-mp20-base,BaCuSi_relaxed.cif,0.00053889304,-1.067374652836665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCuSi_relaxed.cif,-0.35444283,BaCuSi,6.0,4.242640687119285
MatterGen-mp20-base,Bi2TeClO4_relaxed.cif,0.9996232,-4.88953690529667,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2TeClO4_relaxed.cif,-1.6000686,Bi2TeClO4,3.375,1.4947825928876748
MatterGen-mp20-base,Ba3Pb_relaxed.cif,-0.0022451766,-0.7239412310110064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Pb_relaxed.cif,-0.3392036,Ba3Pb,12.0,0.0
MatterGen-mp20-base,Al11Fe3_relaxed.cif,-0.00011892989,-0.0262928804902742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al11Fe3_relaxed.cif,-0.2747862,Al11Fe3,5.714285714285714,2.0152479970951265
MatterGen-mp20-base,Ba3YbBPS8_relaxed.cif,1.0005044,-0.3484041294968378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3YbBPS8_relaxed.cif,-1.7549844,Ba3YbBPS8,2.857142857142857,2.6147150311033034
MatterGen-mp20-base,Ba2Pr(Nd2Sb3)3_relaxed.cif,0.0003732331,-6.85827996797476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Pr(Nd2Sb3)3_relaxed.cif,-1.28921,Ba2Pr(Nd2Sb3)3,6.0,0.0
MatterGen-mp20-base,BaZn3WO7_relaxed.cif,0.99887335,-0.4056391718040396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZn3WO7_relaxed.cif,-2.1821494,BaZn3WO7,3.0,1.1547005383792515
MatterGen-mp20-base,Ba4La(Si2Rh)5_relaxed.cif,0.0013381541,-0.0822001874821164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4La(Si2Rh)5_relaxed.cif,-0.7368978,Ba4La(Si2Rh)5,5.05,2.8013389655662877
MatterGen-mp20-base,BaCaSeS_relaxed.cif,0.9997492,-1.5495612285766065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaSeS_relaxed.cif,-2.195901,BaCaSeS,6.0,0.0
MatterGen-mp20-base,BaIn4_relaxed.cif,-0.0011660829,-2.2124581509346127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaIn4_relaxed.cif,-0.32242543,BaIn4,6.8,4.621688003316537
MatterGen-mp20-base,AgPd3_relaxed.cif,-0.00013014302,-1.1642810366040366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgPd3_relaxed.cif,-0.020876348,AgPd3,10.0,0.0
MatterGen-mp20-base,Ba2GdCO6_relaxed.cif,0.9979526,-0.7258506957470335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2GdCO6_relaxed.cif,-2.9562197,Ba2GdCO6,1.8,0.9797958971132713
MatterGen-mp20-base,B2PPd8_relaxed.cif,-0.000669647,-0.0800431951259242,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B2PPd8_relaxed.cif,-0.33461946,B2PPd8,2.909090909090909,1.7814470856604934
MatterGen-mp20-base,AlFe_relaxed.cif,0.00010295957,-1.019873128019108e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlFe_relaxed.cif,-0.30077425,AlFe,9.0,0.0
MatterGen-mp20-base,BaIn6Te10I3_relaxed.cif,1.0000818,-0.0330147195150762,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaIn6Te10I3_relaxed.cif,-0.7814802,BaIn6Te10I3,2.85,1.194780314534852
MatterGen-mp20-base,Ba2Ce3CBrO3_relaxed.cif,0.99814105,-0.1766893716484783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Ce3CBrO3_relaxed.cif,-2.3025818,Ba2Ce3CBrO3,2.9,1.044030650891055
MatterGen-mp20-base,Be6CrCu_relaxed.cif,-0.0013756976,-2.599122103616784e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be6CrCu_relaxed.cif,-0.10985716,Be6CrCu,12.0,0.0
MatterGen-mp20-base,Ba2YIrO6_relaxed.cif,0.0009590462,-2.7616631209060985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2YIrO6_relaxed.cif,-2.772401,Ba2YIrO6,4.2,4.354308211415448
MatterGen-mp20-base,Al5CO6_relaxed.cif,1.0006552,-0.4737657790715294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al5CO6_relaxed.cif,-2.8130045,Al5CO6,3.3333333333333335,0.6236095644623236
MatterGen-mp20-base,BaSrMgAlO5_relaxed.cif,0.0016766489,-1.3656803262253254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrMgAlO5_relaxed.cif,-3.0266366,BaSrMgAlO5,4.444444444444445,3.235604395235786
MatterGen-mp20-base,BaSr11Bi5Pt3_relaxed.cif,0.0008925684,-0.0270093474036656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr11Bi5Pt3_relaxed.cif,-0.84740067,BaSr11Bi5Pt3,3.6,2.4166091947189146
MatterGen-mp20-base,Ba4CI3N4_relaxed.cif,1.002412,-0.1118001219459057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4CI3N4_relaxed.cif,-1.181146,Ba4CI3N4,3.25,1.689427911059441
MatterGen-mp20-base,Al2Ga_relaxed.cif,4.07584e-05,-0.1052684340795643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2Ga_relaxed.cif,0.007028699,Al2Ga,12.0,0.0
MatterGen-mp20-base,BeF3_relaxed.cif,1.0012552,-0.143955202316003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeF3_relaxed.cif,-3.1089704,BeF3,2.0,1.224744871391589
MatterGen-mp20-base,Au2BrCl3O_relaxed.cif,1.0008664,-2.098495146519619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Au2BrCl3O_relaxed.cif,-0.49826887,Au2BrCl3O,2.142857142857143,0.8329931278350428
MatterGen-mp20-base,Ba2BiTeO6_relaxed.cif,-0.0005509928,-8.561865237202646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2BiTeO6_relaxed.cif,-2.343357,Ba2BiTeO6,2.8,2.227105745132009
MatterGen-mp20-base,BaCaSiGe2_relaxed.cif,-0.00043077022,-9.54872554842577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaSiGe2_relaxed.cif,-0.5119786,BaCaSiGe2,5.2,5.114684741017769
MatterGen-mp20-base,Ba2BiPdSe3_relaxed.cif,0.00057985634,-0.0615436948733338,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2BiPdSe3_relaxed.cif,-1.4634039,Ba2BiPdSe3,5.285714285714286,1.4846149779161806
MatterGen-mp20-base,Ba10GaSn3_relaxed.cif,-0.00025472045,-0.0177967028321428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba10GaSn3_relaxed.cif,-0.43012682,Ba10GaSn3,4.0,1.889822365046136
MatterGen-mp20-base,BaFeSn3BrO6_relaxed.cif,0.005539041,-0.7030290160746816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaFeSn3BrO6_relaxed.cif,-1.894031,BaFeSn3BrO6,4.333333333333333,3.324989557210001
MatterGen-mp20-base,As7Se5_relaxed.cif,0.9987968,-0.0966235818147519,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As7Se5_relaxed.cif,-0.10260461,As7Se5,2.6666666666666665,0.4714045207910317
MatterGen-mp20-base,BaMg3Bi2_relaxed.cif,-0.0002802089,-0.7038168990610395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMg3Bi2_relaxed.cif,-0.41792142,BaMg3Bi2,5.666666666666667,1.247219128924647
MatterGen-mp20-base,BaCoB_relaxed.cif,-0.0013250932,-0.0323556620274423,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCoB_relaxed.cif,-0.25980455,BaCoB,2.0,1.4142135623730951
MatterGen-mp20-base,AlGa3Pd8_relaxed.cif,0.00023006648,-0.7124785234764364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlGa3Pd8_relaxed.cif,-0.6188612,AlGa3Pd8,11.333333333333334,0.9428090415820632
MatterGen-mp20-base,AlInTe4_relaxed.cif,0.9999145,-0.1392817901227649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlInTe4_relaxed.cif,-0.5018586,AlInTe4,2.5,1.118033988749895
MatterGen-mp20-base,Ba2NbO5_relaxed.cif,0.99886847,-0.3167552618567875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NbO5_relaxed.cif,-2.985847,Ba2NbO5,3.0,2.1213203435596424
MatterGen-mp20-base,Ba5Sr6_relaxed.cif,-0.0019755736,-7.612257149708326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5Sr6_relaxed.cif,-0.05176887,Ba5Sr6,12.0,0.0
MatterGen-mp20-base,Ba2CuRuBr3O4_relaxed.cif,0.99779594,-0.0641000006957941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CuRuBr3O4_relaxed.cif,-1.8424047,Ba2CuRuBr3O4,1.6363636363636365,0.6428243465332251
MatterGen-mp20-base,BHCl_relaxed.cif,0.99795806,-0.3055424220911324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BHCl_relaxed.cif,-0.6635989,BHCl,1.4166666666666667,0.4930066485916347
MatterGen-mp20-base,AlCr8P5_relaxed.cif,-0.00089230016,-1.017013330014042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCr8P5_relaxed.cif,-0.44974497,AlCr8P5,5.571428571428571,1.5452362609131383
MatterGen-mp20-base,BaYMnSbO6_relaxed.cif,0.99998856,-5.768091295162561,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaYMnSbO6_relaxed.cif,-2.694985,BaYMnSbO6,2.3,1.2688577540449522
MatterGen-mp20-base,Ba3La3O8_relaxed.cif,0.9983562,-0.2439604845417459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3La3O8_relaxed.cif,-3.3428519,Ba3La3O8,3.5,1.4015297764534702
MatterGen-mp20-base,Ba5LiIn3BiAu4_relaxed.cif,0.00044198334,-0.0098148120559194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5LiIn3BiAu4_relaxed.cif,-0.6736809,Ba5LiIn3BiAu4,4.142857142857143,1.9587584572574412
MatterGen-mp20-base,BaHgRuPb2BrO5F3_relaxed.cif,0.0032489672,-3.1462103694351704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaHgRuPb2BrO5F3_relaxed.cif,-1.945175,BaHgRuPb2BrO5F3,2.357142857142857,1.493181782883348
MatterGen-mp20-base,Bi7O13_relaxed.cif,0.8538612,-2.505414828851872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi7O13_relaxed.cif,-1.4566956,Bi7O13,3.65,1.3518505834595773
MatterGen-mp20-base,Al2Zn2HN2F9_relaxed.cif,0.99918497,-0.2507778295164885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2Zn2HN2F9_relaxed.cif,-2.335759,Al2Zn2HN2F9,2.1875,1.4238482187368147
MatterGen-mp20-base,BaZn(RuO3)2_relaxed.cif,-0.0014055595,-0.0769839992244676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZn(RuO3)2_relaxed.cif,-1.8019756,BaZn(RuO3)2,3.4,3.072458299147443
MatterGen-mp20-base,BH2_relaxed.cif,0.99783456,-0.3023450626836669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BH2_relaxed.cif,-0.0639362,BH2,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,BeCu2Ni_relaxed.cif,-0.0008171499,-0.6777341801505012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeCu2Ni_relaxed.cif,-0.14954582,BeCu2Ni,8.0,0.0
MatterGen-mp20-base,Ag2SnSe4_relaxed.cif,-0.00016109273,-0.6271103592282193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2SnSe4_relaxed.cif,-0.18493247,Ag2SnSe4,3.4285714285714284,0.49487165930539345
MatterGen-mp20-base,Bi4Te4Pb_relaxed.cif,0.00054351613,-6.460635205119268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi4Te4Pb_relaxed.cif,-0.3178583,Bi4Te4Pb,4.0,1.4142135623730951
MatterGen-mp20-base,BaPr(RuO4)2_relaxed.cif,0.9998169,-0.9641133318104206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaPr(RuO4)2_relaxed.cif,-2.2254136,BaPr(RuO4)2,2.4166666666666665,2.2157893000513886
MatterGen-mp20-base,BaTl3(SnO4)2_relaxed.cif,0.36506566,-1.4832355915172992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTl3(SnO4)2_relaxed.cif,-1.7726268,BaTl3(SnO4)2,3.0714285714285716,1.7098156005122604
MatterGen-mp20-base,Ba2MgPt_relaxed.cif,0.0002902113,-0.7570859393857587,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2MgPt_relaxed.cif,-0.4044317,Ba2MgPt,8.0,0.0
MatterGen-mp20-base,AlNi3C_relaxed.cif,0.00025064498,-1.2135388905128663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlNi3C_relaxed.cif,-0.14360516,AlNi3C,4.8,3.919183588453085
MatterGen-mp20-base,B2H_relaxed.cif,6.6809356e-05,-69.80822583191859,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B2H_relaxed.cif,0.4727551,B2H,2.0,0.0
MatterGen-mp20-base,Be11Cr_relaxed.cif,-0.0017283335,-6.321412199308035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be11Cr_relaxed.cif,-0.03369613,Be11Cr,10.166666666666666,0.9860132971832694
MatterGen-mp20-base,AlNi7_relaxed.cif,0.0002961345,9.368415532525022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlNi7_relaxed.cif,-0.19239435,AlNi7,12.0,0.0
MatterGen-mp20-base,Ba3Sb_relaxed.cif,-0.001279641,-7.490045245173777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Sb_relaxed.cif,-0.44180998,Ba3Sb,12.0,0.0
MatterGen-mp20-base,B4PH5NCl5_relaxed.cif,1.0002922,-0.262490693359333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B4PH5NCl5_relaxed.cif,-0.7800405,B4PH5NCl5,1.375,0.8569568250501305
MatterGen-mp20-base,BaZnO3_relaxed.cif,0.0019503757,-5.334739751398943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZnO3_relaxed.cif,-1.8489643,BaZnO3,4.8,3.919183588453085
MatterGen-mp20-base,Ba2SrCd2Bi5_relaxed.cif,-0.0005978197,-0.7679656524130305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrCd2Bi5_relaxed.cif,-0.55891645,Ba2SrCd2Bi5,8.4,3.4409301068170506
MatterGen-mp20-base,AlIrPd2_relaxed.cif,-1.4681369e-05,-0.92938956568135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlIrPd2_relaxed.cif,-0.5645155,AlIrPd2,12.0,0.0
MatterGen-mp20-base,Ba4AgS5_relaxed.cif,0.999431,-0.0450691394432818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4AgS5_relaxed.cif,-2.0124357,Ba4AgS5,4.2,2.2715633383201093
MatterGen-mp20-base,Ba3Sn_relaxed.cif,-0.00018115342,-5.55334231189818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Sn_relaxed.cif,-0.3601644,Ba3Sn,4.5,0.8660254037844386
MatterGen-mp20-base,BaLaCuAuO6_relaxed.cif,-0.0013332963,-5.065507144202036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaCuAuO6_relaxed.cif,-1.997602,BaLaCuAuO6,4.4,3.32264954516723
MatterGen-mp20-base,Ba5(PO4)2_relaxed.cif,0.99994695,-0.3759168155458373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5(PO4)2_relaxed.cif,-2.9226592,Ba5(PO4)2,2.6666666666666665,1.849924923401548
MatterGen-mp20-base,AgBi2SbCl3O4_relaxed.cif,0.9991182,-0.9726994480248228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgBi2SbCl3O4_relaxed.cif,-1.4477078,AgBi2SbCl3O4,3.0,0.9534625892455924
MatterGen-mp20-base,Al3N_relaxed.cif,0.00013332069,-1.0513053660880465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al3N_relaxed.cif,-0.43673408,Al3N,6.0,3.6742346141747673
MatterGen-mp20-base,BaSrMn2(CuO3)3_relaxed.cif,-0.0016660094,-0.0962320850632559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrMn2(CuO3)3_relaxed.cif,-1.8620826,BaSrMn2(CuO3)3,3.25,1.14564392373896
MatterGen-mp20-base,Ba4Pr2(CoS3)3_relaxed.cif,0.0016356371,-0.014348155527517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Pr2(CoS3)3_relaxed.cif,-1.8178815,Ba4Pr2(CoS3)3,3.111111111111111,2.078698548207745
MatterGen-mp20-base,AsO2F5_relaxed.cif,0.99934804,-1.4876482033166107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AsO2F5_relaxed.cif,-1.686489,AsO2F5,1.375,0.9921567416492215
MatterGen-mp20-base,BaEuCuO5_relaxed.cif,-0.0033004023,-0.1829127684500347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaEuCuO5_relaxed.cif,-1.9425004,BaEuCuO5,2.75,2.165063509461097
MatterGen-mp20-base,Ba3I5_relaxed.cif,1.0004511,-4.3474150987594615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3I5_relaxed.cif,-1.7307308,Ba3I5,5.5,1.5811388300841898
MatterGen-mp20-base,Ba2ZrSnO6_relaxed.cif,0.999594,-0.615129982399478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2ZrSnO6_relaxed.cif,-3.1173444,Ba2ZrSnO6,4.8,3.919183588453085
MatterGen-mp20-base,Ba2Sr3Mn3N6O_relaxed.cif,1.0011212,-0.9190400163161604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Sr3Mn3N6O_relaxed.cif,-1.1067668,Ba2Sr3Mn3N6O,2.2,0.9092121131323904
MatterGen-mp20-base,BaGa3Cu_relaxed.cif,-0.0015868023,-9.195302465847249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaGa3Cu_relaxed.cif,-0.38683927,BaGa3Cu,6.8,4.621688003316537
MatterGen-mp20-base,Ba2CaTaV2O10_relaxed.cif,0.998484,-0.1509900632488954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CaTaV2O10_relaxed.cif,-2.9133599,Ba2CaTaV2O10,2.8125,1.8445443204217133
MatterGen-mp20-base,Ba2SrAgO3_relaxed.cif,0.39416808,-2.2407631182630827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrAgO3_relaxed.cif,-2.4138405,Ba2SrAgO3,5.142857142857143,1.355261854357877
MatterGen-mp20-base,Bi2AsPt_relaxed.cif,0.0012245327,-0.3979192222384578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2AsPt_relaxed.cif,-0.29426092,Bi2AsPt,2.5,0.8660254037844386
MatterGen-mp20-base,BaZnGa3_relaxed.cif,-0.0016540028,-0.7538810976858183,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZnGa3_relaxed.cif,-0.39518523,BaZnGa3,6.8,4.621688003316537
MatterGen-mp20-base,Al2ZnAgSe4_relaxed.cif,1.0009906,-0.6764939852196504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2ZnAgSe4_relaxed.cif,-0.7453282,Al2ZnAgSe4,3.75,0.82915619758885
MatterGen-mp20-base,Ba6CIBrN4Cl_relaxed.cif,1.0025828,-0.2405481701537635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba6CIBrN4Cl_relaxed.cif,-1.361306,Ba6CIBrN4Cl,3.2857142857142856,1.8680995472317172
MatterGen-mp20-base,B3Pd4_relaxed.cif,-0.000800021,-0.0717090699972906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B3Pd4_relaxed.cif,-0.1005625,B3Pd4,4.285714285714286,1.5779087167410373
MatterGen-mp20-base,Ba2RePbO7_relaxed.cif,0.98185,-3.2355301451069507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2RePbO7_relaxed.cif,-2.4098465,Ba2RePbO7,2.090909090909091,1.928473039599675
MatterGen-mp20-base,AuNO4_relaxed.cif,0.0029054284,-1.6415389351959135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AuNO4_relaxed.cif,-0.5251563,AuNO4,1.8333333333333333,1.0671873729054748
MatterGen-mp20-base,Ag7Te4_relaxed.cif,-1.3500452e-05,-0.0510107894750245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag7Te4_relaxed.cif,-0.091878705,Ag7Te4,5.363636363636363,1.0679400113155209
MatterGen-mp20-base,Ba3Ga6Fe_relaxed.cif,-0.0003550239,-9.785596668883556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Ga6Fe_relaxed.cif,-0.35275096,Ba3Ga6Fe,3.6,1.8547236990991407
MatterGen-mp20-base,Ba(NiP)2_relaxed.cif,-0.0006229058,-1.0320637796049421e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(NiP)2_relaxed.cif,-0.7783948,Ba(NiP)2,6.4,4.800000000000001
MatterGen-mp20-base,BaTi2MnO6_relaxed.cif,0.9994372,-0.2484521254370616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTi2MnO6_relaxed.cif,-3.1954334,BaTi2MnO6,2.8,2.08806130178211
MatterGen-mp20-base,Ba2NaCd(CuO3)2_relaxed.cif,-0.0011546649,-3.774000675662256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NaCd(CuO3)2_relaxed.cif,-1.7655631,Ba2NaCd(CuO3)2,2.8333333333333335,2.4438130497691963
MatterGen-mp20-base,AlCu3GeTe6_relaxed.cif,1.0005921,-0.0411369495258278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCu3GeTe6_relaxed.cif,-0.21119907,AlCu3GeTe6,3.6363636363636362,0.48104569292083466
MatterGen-mp20-base,Ba2VPbO6_relaxed.cif,0.9968225,-6.624725847556595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2VPbO6_relaxed.cif,-2.5816035,Ba2VPbO6,2.2,1.6
MatterGen-mp20-base,BaCa3NdSe5_relaxed.cif,1.0022832,-1.0402029036440993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa3NdSe5_relaxed.cif,-2.1108081,BaCa3NdSe5,5.1,1.445683229480096
MatterGen-mp20-base,Ag2HgHO4_relaxed.cif,1.0036061,-1.2674400752224269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2HgHO4_relaxed.cif,-0.5928823,Ag2HgHO4,2.625,1.1110243021644486
MatterGen-mp20-base,Ba2CrMoO6_relaxed.cif,0.0025947243,-2.117019485420421e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CrMoO6_relaxed.cif,-2.6374218,Ba2CrMoO6,4.8,3.919183588453085
MatterGen-mp20-base,BaGeO3_relaxed.cif,0.9989784,-0.1469281930287687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaGeO3_relaxed.cif,-2.6607752,BaGeO3,2.4,1.3564659966250538
MatterGen-mp20-base,Ba4I7Cl_relaxed.cif,1.0017906,-0.0356868931102843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4I7Cl_relaxed.cif,-2.0557063,Ba4I7Cl,4.083333333333333,1.8911342863183693
MatterGen-mp20-base,BaAg2F8_relaxed.cif,0.0017943531,-0.0025546294435678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAg2F8_relaxed.cif,-2.217346,BaAg2F8,2.1818181818181817,2.16661368869327
MatterGen-mp20-base,Ba2CaRuO6_relaxed.cif,0.31670487,-0.7332474798338648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CaRuO6_relaxed.cif,-2.5625174,Ba2CaRuO6,4.0,4.0
MatterGen-mp20-base,AlSi2Pt5_relaxed.cif,-0.00031049922,-0.0124771293278308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlSi2Pt5_relaxed.cif,-0.67090917,AlSi2Pt5,4.75,1.3919410907075054
MatterGen-mp20-base,Ag3AsSBr5_relaxed.cif,0.9981512,-0.2988629662610344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag3AsSBr5_relaxed.cif,-0.65902317,Ag3AsSBr5,2.3,1.1874342087037917
MatterGen-mp20-base,Ba2PrIn4Pt3_relaxed.cif,-0.000763841,-0.0472831944022089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2PrIn4Pt3_relaxed.cif,-0.7384548,Ba2PrIn4Pt3,3.8,1.077032961426901
MatterGen-mp20-base,Ba2NaY(OF2)2_relaxed.cif,1.001527,-3.1174754867489454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NaY(OF2)2_relaxed.cif,-3.7246964,Ba2NaY(OF2)2,3.2,1.6
MatterGen-mp20-base,Be3Nb2Si_relaxed.cif,9.190291e-06,-1.9675441851233402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be3Nb2Si_relaxed.cif,-0.44449177,Be3Nb2Si,5.583333333333333,2.5317429218272185
MatterGen-mp20-base,Bi5O4F7_relaxed.cif,1.0011777,-1.760917679549641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi5O4F7_relaxed.cif,-2.3759105,Bi5O4F7,3.6875,1.4882351124738322
MatterGen-mp20-base,Ba3Mn2Cu3O10_relaxed.cif,1.0010792,-0.0604707015559762,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Mn2Cu3O10_relaxed.cif,-2.0080209,Ba3Mn2Cu3O10,2.7777777777777777,1.5830896498638896
MatterGen-mp20-base,BPt3_relaxed.cif,-0.0018335059,-1.161525203001336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BPt3_relaxed.cif,-0.1928817,BPt3,5.5,3.905124837953327
MatterGen-mp20-base,BaCe2Eu(SbO2)2_relaxed.cif,-0.00039516017,-2.4842567593884057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCe2Eu(SbO2)2_relaxed.cif,-2.7242599,BaCe2Eu(SbO2)2,4.4,1.9595917942265424
MatterGen-mp20-base,BaSr4Ir4Pb3_relaxed.cif,-0.00076684356,-0.7116208664198292,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr4Ir4Pb3_relaxed.cif,-0.32374942,BaSr4Ir4Pb3,3.3333333333333335,1.5986105077709065
MatterGen-mp20-base,Ba3Ni2F11_relaxed.cif,0.99943376,-1.5340591958994574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Ni2F11_relaxed.cif,-3.2582102,Ba3Ni2F11,3.125,3.3517719194479807
MatterGen-mp20-base,BaReN3_relaxed.cif,1.0016828,-0.5942980491884211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaReN3_relaxed.cif,-0.7116207,BaReN3,2.6,1.6248076809271923
MatterGen-mp20-base,Al4Au_relaxed.cif,0.00068821386,-1.405746066121803e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al4Au_relaxed.cif,-0.2690755,Al4Au,7.2,2.7129319932501077
MatterGen-mp20-base,BaCaCu2SeO7_relaxed.cif,-0.0015861467,-0.1887614392743093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaCu2SeO7_relaxed.cif,-1.9205372,BaCaCu2SeO7,2.6666666666666665,1.6499158227686108
MatterGen-mp20-base,AlFeRu2_relaxed.cif,-0.00029752403,1.080752183788667e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlFeRu2_relaxed.cif,-0.32877016,AlFeRu2,8.0,0.0
MatterGen-mp20-base,Ba2CuSb4As_relaxed.cif,0.0005565807,-0.2193666236919273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CuSb4As_relaxed.cif,-0.6386693,Ba2CuSb4As,5.25,4.14578098794425
MatterGen-mp20-base,AlBr4_relaxed.cif,0.99750483,-0.198176220387148,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlBr4_relaxed.cif,-1.0069469,AlBr4,2.4,1.8547236990991407
MatterGen-mp20-base,Bi2ClO2_relaxed.cif,1.0020949,-0.4329914143146406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2ClO2_relaxed.cif,-1.5537975,Bi2ClO2,2.4,0.66332495807108
MatterGen-mp20-base,Ba4Fe4NO3_relaxed.cif,0.00035075843,-1.2876095949073671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Fe4NO3_relaxed.cif,-1.1498235,Ba4Fe4NO3,2.1666666666666665,1.1426091000668408
MatterGen-mp20-base,Ba2Li3Co2Br8O3_relaxed.cif,0.9973577,-0.0329282555759334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Li3Co2Br8O3_relaxed.cif,-1.8031381,Ba2Li3Co2Br8O3,1.6666666666666667,0.9428090415820632
MatterGen-mp20-base,Bi3Se(BrO)2_relaxed.cif,0.9986203,-0.5825853054987917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Se(BrO)2_relaxed.cif,-1.3243654,Bi3Se(BrO)2,2.75,0.82915619758885
MatterGen-mp20-base,Ba(ZnBi)2_relaxed.cif,-0.0012715012,-1.2921909436663489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(ZnBi)2_relaxed.cif,-0.37691814,Ba(ZnBi)2,4.8,1.6000000000000003
MatterGen-mp20-base,Ba2Ca_relaxed.cif,-0.002082102,-0.5189439821808141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Ca_relaxed.cif,-0.030423194,Ba2Ca,12.0,0.0
MatterGen-mp20-base,BaGeSe3_relaxed.cif,0.99878085,-0.0870323208506958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaGeSe3_relaxed.cif,-0.9480262,BaGeSe3,3.6,3.3823069050575527
MatterGen-mp20-base,Ba(SnS3)2_relaxed.cif,1.0009683,-0.1229701642253117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(SnS3)2_relaxed.cif,-1.0782456,Ba(SnS3)2,2.5555555555555554,1.8324913891634047
MatterGen-mp20-base,BaCoH4_relaxed.cif,1.0004656,-5.088540428823281e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCoH4_relaxed.cif,-0.526389,BaCoH4,3.3333333333333335,4.027681991198191
MatterGen-mp20-base,BaNa2WO5_relaxed.cif,0.99937797,-1.4105011151516154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNa2WO5_relaxed.cif,-2.4406319,BaNa2WO5,2.4444444444444446,1.6405358955814888
MatterGen-mp20-base,BaSrHgPb_relaxed.cif,0.9956806,-6.98108716275697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrHgPb_relaxed.cif,-0.59288645,BaSrHgPb,8.0,0.0
MatterGen-mp20-base,BH4_relaxed.cif,0.99796796,-0.9862741777805464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BH4_relaxed.cif,-0.337967,BH4,1.6,1.2
MatterGen-mp20-base,AlH2Cl_relaxed.cif,-0.0025150478,-6.536671816050997,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlH2Cl_relaxed.cif,-0.8068167,AlH2Cl,2.5,0.8660254037844386
MatterGen-mp20-base,BaLaMnSnO5_relaxed.cif,0.0020476207,-5.6479162713284845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaMnSnO5_relaxed.cif,-2.71574,BaLaMnSnO5,4.0,3.0912061651652345
MatterGen-mp20-base,Ba2Eu_relaxed.cif,-0.0018164329,-5.88253222964901e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Eu_relaxed.cif,-0.030582115,Ba2Eu,12.0,0.0
MatterGen-mp20-base,Ag3SnSe4_relaxed.cif,0.002745442,-0.2559867891196132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag3SnSe4_relaxed.cif,-0.34717286,Ag3SnSe4,3.875,0.33071891388307384
MatterGen-mp20-base,BaGe2ClO4_relaxed.cif,1.0002979,-3.6632110507936537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaGe2ClO4_relaxed.cif,-2.433754,BaGe2ClO4,2.75,1.5612494995995996
MatterGen-mp20-base,AlGa4_relaxed.cif,-0.0007789843,-0.6431903984452002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlGa4_relaxed.cif,-0.059143394,AlGa4,6.4,0.7999999999999999
MatterGen-mp20-base,BaY2(CuO3)2_relaxed.cif,0.0017444827,-0.1145148947052828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaY2(CuO3)2_relaxed.cif,-2.6552894,BaY2(CuO3)2,2.727272727272727,1.9582417480489103
MatterGen-mp20-base,Ag4As3Se5_relaxed.cif,0.10430457,-0.027216055122801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag4As3Se5_relaxed.cif,-0.17260191,Ag4As3Se5,3.1666666666666665,0.9860132971832694
MatterGen-mp20-base,Ba3SrBr5Cl3_relaxed.cif,1.0009023,-0.1123064488671658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3SrBr5Cl3_relaxed.cif,-2.5321033,Ba3SrBr5Cl3,5.0,1.2909944487358056
MatterGen-mp20-base,Ba7Pd3_relaxed.cif,0.00049486384,-0.010043919307846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba7Pd3_relaxed.cif,-0.37569076,Ba7Pd3,3.1,1.374772708486752
MatterGen-mp20-base,AlBO3_relaxed.cif,1.0003594,-1.4320227582829943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlBO3_relaxed.cif,-3.1749234,AlBO3,2.6,1.8547236990991407
MatterGen-mp20-base,Al5Cu_relaxed.cif,0.0007017851,-0.0306290546951033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al5Cu_relaxed.cif,-0.059525713,Al5Cu,12.0,0.0
MatterGen-mp20-base,Ba2GaPt3_relaxed.cif,-0.0012994446,-0.0167482619938415,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2GaPt3_relaxed.cif,-0.77910745,Ba2GaPt3,5.666666666666667,2.357022603955158
MatterGen-mp20-base,BaEuCuH6Pd_relaxed.cif,-0.0012527034,-1.802472330285031,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaEuCuH6Pd_relaxed.cif,-0.49662137,BaEuCuH6Pd,4.0,4.147288270665544
MatterGen-mp20-base,BaSr4O5_relaxed.cif,0.99823403,-1.725541066077679e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr4O5_relaxed.cif,-3.0308063,BaSr4O5,6.0,0.0
MatterGen-mp20-base,AgHg2Te5_relaxed.cif,-1.5862286e-05,-0.1056775141558953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgHg2Te5_relaxed.cif,-0.20807281,AgHg2Te5,3.75,0.4330127018922193
MatterGen-mp20-base,AlTl2GeCBrN3_relaxed.cif,1.001542,-0.1904362720016678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlTl2GeCBrN3_relaxed.cif,-0.27376786,AlTl2GeCBrN3,2.2222222222222223,1.4740554623801776
MatterGen-mp20-base,Ba3O7_relaxed.cif,0.2083711,-0.0501174176078657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3O7_relaxed.cif,-1.920028,Ba3O7,2.8,2.749545416973504
MatterGen-mp20-base,Ba2TeO6_relaxed.cif,0.99612594,-1.2159720791545638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2TeO6_relaxed.cif,-2.2956674,Ba2TeO6,4.0,4.546060565661952
MatterGen-mp20-base,Ba2Ti(MnSi)3_relaxed.cif,-0.00056315586,-0.2383062759130173,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Ti(MnSi)3_relaxed.cif,-0.36581594,Ba2Ti(MnSi)3,6.0,2.0
MatterGen-mp20-base,BaSn3Au_relaxed.cif,0.0019982196,-6.875545240471338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSn3Au_relaxed.cif,-0.5192163,BaSn3Au,6.0,5.176871642217914
MatterGen-mp20-base,AlZn(GaS2)2_relaxed.cif,0.9981966,-1.1653036773135683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlZn(GaS2)2_relaxed.cif,-1.1074147,AlZn(GaS2)2,3.75,0.4330127018922193
MatterGen-mp20-base,BaFe2Ni4P5_relaxed.cif,-0.00012505054,-0.1323235612898518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaFe2Ni4P5_relaxed.cif,-0.6148354,BaFe2Ni4P5,6.0,1.7320508075688772
MatterGen-mp20-base,Ba10Li3Si(GeO2)2_relaxed.cif,0.9968332,-0.0189004969631782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba10Li3Si(GeO2)2_relaxed.cif,-1.3298751,Ba10Li3Si(GeO2)2,1.35,0.57227615711298
MatterGen-mp20-base,Bi2Pd2Se7_relaxed.cif,0.99941754,-0.5043797454290576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2Pd2Se7_relaxed.cif,-0.6184834,Bi2Pd2Se7,3.090909090909091,1.378704626191191
MatterGen-mp20-base,Ba2BrO2_relaxed.cif,0.99938464,-0.5152387953535225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2BrO2_relaxed.cif,-2.427231,Ba2BrO2,6.4,3.826225293941798
MatterGen-mp20-base,Ba3MgAg2Sn3_relaxed.cif,-0.00056110695,-0.0762820349248812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3MgAg2Sn3_relaxed.cif,-0.5489674,Ba3MgAg2Sn3,6.0,4.242640687119285
MatterGen-mp20-base,Ba3CeO6_relaxed.cif,0.9993719,-0.5901404533091341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3CeO6_relaxed.cif,-2.9993374,Ba3CeO6,3.0,2.449489742783178
MatterGen-mp20-base,BaMn(BiO3)2_relaxed.cif,0.0012964085,-0.1069219997794892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMn(BiO3)2_relaxed.cif,-1.9732684,BaMn(BiO3)2,2.65,1.9817921182606413
MatterGen-mp20-base,Ba8HO9_relaxed.cif,0.9984598,-0.080223466084293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba8HO9_relaxed.cif,-2.5948117,Ba8HO9,4.277777777777778,1.938084838056934
MatterGen-mp20-base,Ba3SnC3N7_relaxed.cif,1.0006332,-0.831553909972327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3SnC3N7_relaxed.cif,-0.7611474,Ba3SnC3N7,1.9285714285714286,1.4374722712498647
MatterGen-mp20-base,BaZn2P2(ClO2)3_relaxed.cif,0.9995221,-0.3636145489620947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZn2P2(ClO2)3_relaxed.cif,-2.4184606,BaZn2P2(ClO2)3,1.6428571428571428,0.7178482586514923
MatterGen-mp20-base,BaCa2BiH2_relaxed.cif,0.9999685,-0.0463448718198717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa2BiH2_relaxed.cif,-0.71579397,BaCa2BiH2,4.0,0.0
MatterGen-mp20-base,BaSrEu4_relaxed.cif,-0.002568949,-3.104604103146419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrEu4_relaxed.cif,-0.05437389,BaSrEu4,8.0,0.0
MatterGen-mp20-base,BaSr(MoO4)2_relaxed.cif,1.0002551,-1.9633669909508733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr(MoO4)2_relaxed.cif,-2.588174,BaSr(MoO4)2,2.6666666666666665,2.6246692913372702
MatterGen-mp20-base,Bi2NO2_relaxed.cif,1.0008509,-2.933950962021478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2NO2_relaxed.cif,-0.42915624,Bi2NO2,3.6,1.4966629547095764
MatterGen-mp20-base,BaCa4O5_relaxed.cif,0.9998082,-0.0520483933608845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa4O5_relaxed.cif,-3.1142423,BaCa4O5,4.2,1.16619037896906
MatterGen-mp20-base,Be5H(O2F3)2_relaxed.cif,0.99935293,-0.2808551351409686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be5H(O2F3)2_relaxed.cif,-2.847522,Be5H(O2F3)2,2.375,1.1110243021644486
MatterGen-mp20-base,Ba2CdRhO6_relaxed.cif,-0.006883815,-0.0975397783106111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CdRhO6_relaxed.cif,-1.9954845,Ba2CdRhO6,3.0,2.449489742783178
MatterGen-mp20-base,BaSr2Er2CuPbSe7_relaxed.cif,0.9991411,-0.0421730338248468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr2Er2CuPbSe7_relaxed.cif,-1.8438637,BaSr2Er2CuPbSe7,4.0,2.0
MatterGen-mp20-base,Be4Si_relaxed.cif,-0.0017506108,-5.092144002540515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be4Si_relaxed.cif,0.095142215,Be4Si,7.6,3.2
MatterGen-mp20-base,Bi2Pd_relaxed.cif,0.00066240877,-5.976863576075774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2Pd_relaxed.cif,-0.18961102,Bi2Pd,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Ba2AgF4_relaxed.cif,0.0018011704,-1.7380839330718418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2AgF4_relaxed.cif,-3.5097578,Ba2AgF4,4.0,1.8516401995451028
MatterGen-mp20-base,BaCr2S5_relaxed.cif,0.9889575,-1.1302621253644376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCr2S5_relaxed.cif,-1.3060318,BaCr2S5,3.75,2.165063509461097
MatterGen-mp20-base,BaSnAu_relaxed.cif,0.0013037398,-6.265313397579117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSnAu_relaxed.cif,-0.6948911,BaSnAu,5.333333333333333,1.885618083164127
MatterGen-mp20-base,BaN3O5_relaxed.cif,1.0000147,-0.824040184066644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaN3O5_relaxed.cif,-1.4355521,BaN3O5,2.3333333333333335,2.494438257849294
MatterGen-mp20-base,Ba3Si3(H2O5)2_relaxed.cif,1.0001123,-1.433826397159875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Si3(H2O5)2_relaxed.cif,-2.7315714,Ba3Si3(H2O5)2,2.0,1.3416407864998738
MatterGen-mp20-base,Ba2HfZrO6_relaxed.cif,1.0015696,-4.06292088800992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2HfZrO6_relaxed.cif,-3.7123811,Ba2HfZrO6,4.8,3.919183588453085
MatterGen-mp20-base,B11C2_relaxed.cif,0.0014552698,-0.1373498316813129,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B11C2_relaxed.cif,0.2016936,B11C2,3.8461538461538463,1.2917581249035897
MatterGen-mp20-base,Ba5YSb5P2Se6Br_relaxed.cif,1.0002569,-0.529180107898228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba5YSb5P2Se6Br_relaxed.cif,-1.3773285,Ba5YSb5P2Se6Br,3.1,1.9467922333931782
MatterGen-mp20-base,Al8FeCo3_relaxed.cif,-0.00034153461,-0.0106104491552084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al8FeCo3_relaxed.cif,-0.45043334,Al8FeCo3,9.25,0.4330127018922193
MatterGen-mp20-base,Ba3Tl5Pd_relaxed.cif,-0.0014910921,-0.558186356227804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Tl5Pd_relaxed.cif,-0.39760286,Ba3Tl5Pd,3.888888888888889,2.282515398241571
MatterGen-mp20-base,Ba3LiCdAs3_relaxed.cif,0.9948107,-0.115494487332871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3LiCdAs3_relaxed.cif,-0.9133512,Ba3LiCdAs3,4.875,3.7893765978060294
MatterGen-mp20-base,Ag2Sn2Te3_relaxed.cif,0.0015256405,-0.2756236603047701,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2Sn2Te3_relaxed.cif,-0.09410588,Ag2Sn2Te3,4.0,0.7559289460184544
MatterGen-mp20-base,BaPr(AgS2)2_relaxed.cif,1.0000874,-0.0785105977451658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaPr(AgS2)2_relaxed.cif,-1.5540202,BaPr(AgS2)2,3.0,2.3979157616563596
MatterGen-mp20-base,Be4Cu3Pd3S8_relaxed.cif,0.9970226,-1.358634085017251e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be4Cu3Pd3S8_relaxed.cif,-0.78222895,Be4Cu3Pd3S8,3.388888888888889,1.0613873985857112
MatterGen-mp20-base,B2Mo5C_relaxed.cif,0.0006067157,-1.573615666263433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B2Mo5C_relaxed.cif,-0.31826073,B2Mo5C,2.75,1.5612494995995996
MatterGen-mp20-base,AlFe2_relaxed.cif,-0.00012783706,-1.31045036920272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlFe2_relaxed.cif,-0.17750874,AlFe2,9.333333333333334,4.714045207910316
MatterGen-mp20-base,BaTl2Ag_relaxed.cif,-0.0014188029,-0.9545808853809268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTl2Ag_relaxed.cif,-0.30330932,BaTl2Ag,6.0,4.123105625617661
MatterGen-mp20-base,BaNaVO3_relaxed.cif,0.99933887,-0.1610351690809813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNaVO3_relaxed.cif,-2.4381566,BaNaVO3,2.4166666666666665,1.4976833963009524
MatterGen-mp20-base,BaNi(PtPb3)2_relaxed.cif,-0.00038487092,-0.0450121337066978,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNi(PtPb3)2_relaxed.cif,-0.25378937,BaNi(PtPb3)2,4.2,1.9899748742132402
MatterGen-mp20-base,BaMoH6Cl3O7_relaxed.cif,0.9992683,-0.4817222577886116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaMoH6Cl3O7_relaxed.cif,-1.7213808,BaMoH6Cl3O7,1.5555555555555556,1.11665284679121
MatterGen-mp20-base,BaDyCl4_relaxed.cif,0.99957013,-1.0781460816001189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaDyCl4_relaxed.cif,-2.6543705,BaDyCl4,3.5,1.8929694486000912
MatterGen-mp20-base,Ag4Pt_relaxed.cif,-0.00092368573,-0.5971376109178969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag4Pt_relaxed.cif,0.063010916,Ag4Pt,3.2,2.4
MatterGen-mp20-base,BaBiH3Pb3O2_relaxed.cif,0.00081106275,-2.54573955933043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaBiH3Pb3O2_relaxed.cif,-0.9600675,BaBiH3Pb3O2,3.0,3.1937438845342623
MatterGen-mp20-base,Ba4LiCo4O11_relaxed.cif,0.99965596,-0.0689717936958711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4LiCo4O11_relaxed.cif,-2.0743349,Ba4LiCo4O11,2.9,1.6703293088490065
MatterGen-mp20-base,Ba2CuSbO6_relaxed.cif,0.9986725,-9.774124017956042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2CuSbO6_relaxed.cif,-2.2121353,Ba2CuSbO6,3.6,2.6153393661244047
MatterGen-mp20-base,Ba2Y2MgO7_relaxed.cif,1.0008941,-2.03681165061951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Y2MgO7_relaxed.cif,-3.0413134,Ba2Y2MgO7,3.1666666666666665,1.9930434571835665
MatterGen-mp20-base,Bi4O5F_relaxed.cif,1.0006788,-3.8136889536529535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi4O5F_relaxed.cif,-1.7638557,Bi4O5F,3.1,0.8306623862918074
MatterGen-mp20-base,Ba3LaCl11_relaxed.cif,1.0019387,-1.87753183928599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3LaCl11_relaxed.cif,-2.6365807,Ba3LaCl11,3.3333333333333335,1.9888578520235065
MatterGen-mp20-base,BePd2RhN_relaxed.cif,-0.00095323473,-3.577574389957142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BePd2RhN_relaxed.cif,-0.23711997,BePd2RhN,2.2,1.469693845669907
MatterGen-mp20-base,Ba3Cu2HgO10_relaxed.cif,-0.0028306432,-1.0730547488104905,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Cu2HgO10_relaxed.cif,-1.5146464,Ba3Cu2HgO10,2.8125,2.6272311946229627
MatterGen-mp20-base,AlZnCd2GaSeS4_relaxed.cif,0.9989891,-1.2059755774595835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlZnCd2GaSeS4_relaxed.cif,-1.1007462,AlZnCd2GaSeS4,3.3,0.9
MatterGen-mp20-base,AlTl4SnSb2_relaxed.cif,0.0030672997,-0.0203507392367151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlTl4SnSb2_relaxed.cif,-0.012766391,AlTl4SnSb2,4.25,2.9895651857753496
MatterGen-mp20-base,Bi4Cl2O_relaxed.cif,0.9982989,-1.868783173273187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi4Cl2O_relaxed.cif,-1.030747,Bi4Cl2O,3.0,2.5071326821120348
MatterGen-mp20-base,Au2F7_relaxed.cif,1.0007002,-0.0947578762221968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Au2F7_relaxed.cif,-1.3548896,Au2F7,1.7777777777777777,1.227262335243029
MatterGen-mp20-base,Al2In(PbS3)2_relaxed.cif,1.003057,-0.1981268011455128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2In(PbS3)2_relaxed.cif,-1.1331279,Al2In(PbS3)2,2.5454545454545454,1.4373989364401725
MatterGen-mp20-base,Bi2BrO2_relaxed.cif,0.99879587,-1.0182359382766344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2BrO2_relaxed.cif,-1.4346066,Bi2BrO2,5.2,2.4000000000000004
MatterGen-mp20-base,BaBi_relaxed.cif,-0.0012485385,-0.0115990102079461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaBi_relaxed.cif,-0.85302687,BaBi,5.583333333333333,3.147971127920684
MatterGen-mp20-base,BaCa3C5I3_relaxed.cif,1.0005153,-0.3917149851042005,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa3C5I3_relaxed.cif,-0.7842953,BaCa3C5I3,2.4166666666666665,1.70579079087156
MatterGen-mp20-base,Ba4Au2O5_relaxed.cif,0.99807155,-0.3508618623399114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4Au2O5_relaxed.cif,-2.1058438,Ba4Au2O5,2.5454545454545454,1.4993111365882401
MatterGen-mp20-base,BaTl3HgPd2_relaxed.cif,-0.00096796826,-0.244171713439098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTl3HgPd2_relaxed.cif,-0.3327797,BaTl3HgPd2,6.0,1.927248223318863
MatterGen-mp20-base,Ag2AsS2_relaxed.cif,0.0020907521,-0.693060318716962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag2AsS2_relaxed.cif,-0.34137225,Ag2AsS2,2.8,1.4696938456699067
MatterGen-mp20-base,As2Pb2O7_relaxed.cif,0.99661005,-2.2292483323783263,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As2Pb2O7_relaxed.cif,-1.7288568,As2Pb2O7,2.5454545454545454,1.9708621262435273
MatterGen-mp20-base,BaSrCu3O7_relaxed.cif,-0.0018849336,-0.5132079500776908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrCu3O7_relaxed.cif,-1.542293,BaSrCu3O7,3.3333333333333335,2.39211668240122
MatterGen-mp20-base,BaSrCaMn2O5F4_relaxed.cif,1.0060545,-4.461320968759842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrCaMn2O5F4_relaxed.cif,-2.9335723,BaSrCaMn2O5F4,3.7142857142857144,2.6302789485031384
MatterGen-mp20-base,Bi2Te6Mo3S_relaxed.cif,-0.0006594211,-0.6954364509511815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi2Te6Mo3S_relaxed.cif,-0.5730741,Bi2Te6Mo3S,3.4166666666666665,1.8008485654145259
MatterGen-mp20-base,Bi3(Te4Rh)2_relaxed.cif,0.0009473711,-0.0335192301366389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3(Te4Rh)2_relaxed.cif,-0.61803746,Bi3(Te4Rh)2,3.6153846153846154,1.820332240953728
MatterGen-mp20-base,BaTbCe3O7_relaxed.cif,0.9972997,-1.636613374213559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTbCe3O7_relaxed.cif,-3.6456468,BaTbCe3O7,3.25,1.479019945774904
MatterGen-mp20-base,Ba2Y2Hf2CuO11_relaxed.cif,1.0004478,-0.0697183319762079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Y2Hf2CuO11_relaxed.cif,-3.2343624,Ba2Y2Hf2CuO11,2.3333333333333335,1.4142135623730951
MatterGen-mp20-base,AlCr2SiGe2_relaxed.cif,-0.0002351366,-0.0826232246048786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCr2SiGe2_relaxed.cif,-0.19271502,AlCr2SiGe2,8.666666666666666,0.9428090415820634
MatterGen-mp20-base,Ba2Ru2O9_relaxed.cif,0.00033405423,-0.4995630608084903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Ru2O9_relaxed.cif,-1.8393639,Ba2Ru2O9,2.076923076923077,1.8170787401565716
MatterGen-mp20-base,AgRuO3_relaxed.cif,-0.0005687885,-5.583201913325782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AgRuO3_relaxed.cif,-0.93299544,AgRuO3,4.8,3.919183588453085
MatterGen-mp20-base,Ba2(CuGe)5_relaxed.cif,-0.00022319332,-0.0078631640125985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2(CuGe)5_relaxed.cif,-0.30895224,Ba2(CuGe)5,7.083333333333333,3.639100926816342
MatterGen-mp20-base,Be2BN2_relaxed.cif,0.99997663,-12.447066587598115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be2BN2_relaxed.cif,-1.1757097,Be2BN2,2.4,1.3564659966250538
MatterGen-mp20-base,Ba2La2YTa2O13_relaxed.cif,0.99989855,-0.1216314123059825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2La2YTa2O13_relaxed.cif,-3.285452,Ba2La2YTa2O13,2.85,2.1041625412500813
MatterGen-mp20-base,Bi3Se5_relaxed.cif,0.99846816,-2.200582159864592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Se5_relaxed.cif,-0.4242339,Bi3Se5,4.0,1.118033988749895
MatterGen-mp20-base,BaLaTaCrO6_relaxed.cif,0.99857163,-2.273168526994612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLaTaCrO6_relaxed.cif,-3.2601771,BaLaTaCrO6,3.0,1.7320508075688772
MatterGen-mp20-base,Ba8Al3Cd_relaxed.cif,-0.0015313998,-0.6616879819578266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba8Al3Cd_relaxed.cif,-0.051497772,Ba8Al3Cd,7.916666666666667,3.06752705321766
MatterGen-mp20-base,Ba2SrI5_relaxed.cif,1.0009177,7.484612991266819e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrI5_relaxed.cif,-1.6926252,Ba2SrI5,5.25,1.479019945774904
MatterGen-mp20-base,AlSe2_relaxed.cif,1.0024791,-2.3672478145891973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlSe2_relaxed.cif,-0.5791789,AlSe2,4.0,1.4142135623730951
MatterGen-mp20-base,Al4Cr5Si2_relaxed.cif,0.0015246123,-0.0829565033690512,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al4Cr5Si2_relaxed.cif,-0.044079155,Al4Cr5Si2,6.2727272727272725,3.2499205330399046
MatterGen-mp20-base,BaCaBi2O5_relaxed.cif,1.0001322,-1.1121480855538468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaBi2O5_relaxed.cif,-2.2163217,BaCaBi2O5,2.7777777777777777,1.314684396244359
MatterGen-mp20-base,BaCaMnSbO6_relaxed.cif,1.0011312,-0.978464823758736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaMnSbO6_relaxed.cif,-2.5311093,BaCaMnSbO6,3.2,2.181742422927143
MatterGen-mp20-base,Ba2MnCoSi2_relaxed.cif,0.00029689446,-0.2783905332880627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2MnCoSi2_relaxed.cif,-0.4160621,Ba2MnCoSi2,5.333333333333333,1.885618083164127
MatterGen-mp20-base,BeAlIr2_relaxed.cif,-0.00027590245,-1.5667792187451866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeAlIr2_relaxed.cif,-0.74051774,BeAlIr2,8.0,0.0
MatterGen-mp20-base,BaNd2(GaSe3)3_relaxed.cif,0.99984634,-0.8228914562298739,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNd2(GaSe3)3_relaxed.cif,-1.3453425,BaNd2(GaSe3)3,2.7333333333333334,2.2350739485653612
MatterGen-mp20-base,BaSrBi6_relaxed.cif,0.0015741326,-7.43733779233259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrBi6_relaxed.cif,-0.4988443,BaSrBi6,12.0,0.0
MatterGen-mp20-base,BaHo3Bi3O2_relaxed.cif,-0.00052170455,-2.26492848852018,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaHo3Bi3O2_relaxed.cif,-2.0530558,BaHo3Bi3O2,5.555555555555555,3.095197394929804
MatterGen-mp20-base,Ba4IBrF4_relaxed.cif,-0.00053016096,-0.5614841153763923,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4IBrF4_relaxed.cif,-3.2195194,Ba4IBrF4,4.8,1.6
MatterGen-mp20-base,Ba2Fe3O7F2_relaxed.cif,-0.002144426,-2.657474330637544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Fe3O7F2_relaxed.cif,-2.2024665,Ba2Fe3O7F2,3.2857142857142856,2.1189138534559038
MatterGen-mp20-base,BeZnPd2_relaxed.cif,0.00051752105,-1.3225910442538468e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BeZnPd2_relaxed.cif,-0.5088223,BeZnPd2,8.0,0.0
MatterGen-mp20-base,Ba3SrCu2S5O_relaxed.cif,1.0012031,-0.0044333188711929,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3SrCu2S5O_relaxed.cif,-1.8726794,Ba3SrCu2S5O,2.5833333333333335,1.8008485654145256
MatterGen-mp20-base,Ba2SrN12_relaxed.cif,1.0010772,-0.9074673837224324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrN12_relaxed.cif,-0.45950672,Ba2SrN12,2.0,1.5491933384829668
MatterGen-mp20-base,B(BrCl)3_relaxed.cif,0.9969729,-0.0473590950873086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B(BrCl)3_relaxed.cif,-0.9851359,B(BrCl)3,1.2857142857142858,0.6998542122237652
MatterGen-mp20-base,Bi3Se5Cl4_relaxed.cif,1.0004871,-0.7373305641963033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Se5Cl4_relaxed.cif,-0.91546404,Bi3Se5Cl4,2.6666666666666665,1.4337208778404378
MatterGen-mp20-base,BaCaSi2(GeRh3)2_relaxed.cif,0.00039459765,-0.0440854888878598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCaSi2(GeRh3)2_relaxed.cif,-0.7488384,BaCaSi2(GeRh3)2,5.416666666666667,2.9849157814287195
MatterGen-mp20-base,BaCa3NdMoO9_relaxed.cif,0.9993229,-4.535342217807632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCa3NdMoO9_relaxed.cif,-2.9258964,BaCa3NdMoO9,3.4,1.8903262505010432
MatterGen-mp20-base,Ba2SrAsO6_relaxed.cif,0.99617755,-1.962654637984733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SrAsO6_relaxed.cif,-2.7513628,Ba2SrAsO6,4.2,4.354308211415448
MatterGen-mp20-base,As3ClO4_relaxed.cif,0.9998547,-0.9551459882761985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As3ClO4_relaxed.cif,-1.5306587,As3ClO4,2.125,0.5994789404140899
MatterGen-mp20-base,BC_relaxed.cif,0.0031721853,-0.1418272659613435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BC_relaxed.cif,0.42700323,BC,3.25,0.4330127018922193
MatterGen-mp20-base,BaB2_relaxed.cif,-0.0011293329,-0.2515284734298416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaB2_relaxed.cif,-0.23120758,BaB2,4.166666666666667,3.077697552103231
MatterGen-mp20-base,Ba2Cu3Sb2O7_relaxed.cif,0.9993874,-0.0793894206029922,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Cu3Sb2O7_relaxed.cif,-1.7311727,Ba2Cu3Sb2O7,2.5,1.4015297764534702
MatterGen-mp20-base,BaFeN2_relaxed.cif,0.0011456162,-2.480589235542601e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaFeN2_relaxed.cif,-0.5961216,BaFeN2,3.0,1.8708286933869707
MatterGen-mp20-base,Al2CuBr7_relaxed.cif,0.9982437,-0.1893694296145883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2CuBr7_relaxed.cif,-1.2310306,Al2CuBr7,2.4,1.1135528725660044
MatterGen-mp20-base,Al6GeO13_relaxed.cif,0.9986354,-0.047976144832948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al6GeO13_relaxed.cif,-2.570303,Al6GeO13,3.05,0.9205976319760985
MatterGen-mp20-base,Ba(SiO2)2_relaxed.cif,0.9974607,-0.8746520129868921,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba(SiO2)2_relaxed.cif,-2.6131291,Ba(SiO2)2,2.4285714285714284,0.9035079029052513
MatterGen-mp20-base,BaSnS3_relaxed.cif,-0.00030932203,-0.382682555095439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSnS3_relaxed.cif,-1.5026568,BaSnS3,3.6,2.5768197453450252
MatterGen-mp20-base,BaSr2InSn5(SbAu)2_relaxed.cif,0.00046930835,-0.9871818081261526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr2InSn5(SbAu)2_relaxed.cif,-0.5404056,BaSr2InSn5(SbAu)2,6.769230769230769,2.546606978037977
MatterGen-mp20-base,Ba2OsWO6_relaxed.cif,-2.272427e-05,-2.218821580245476e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2OsWO6_relaxed.cif,-2.3825505,Ba2OsWO6,4.8,3.919183588453085
MatterGen-mp20-base,AlCu2_relaxed.cif,0.0011583269,-1.281716252191313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlCu2_relaxed.cif,-0.21207969,AlCu2,12.0,0.0
MatterGen-mp20-base,Al4Cu2(MoPd)3_relaxed.cif,0.0012743026,-1.5066275037119416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al4Cu2(MoPd)3_relaxed.cif,-0.4229174,Al4Cu2(MoPd)3,7.833333333333333,0.6871842709362768
MatterGen-mp20-base,Ba2Sr_relaxed.cif,-0.0019742772,-7.580839430623604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Sr_relaxed.cif,-0.029229283,Ba2Sr,8.0,0.0
MatterGen-mp20-base,AlSiP2_relaxed.cif,1.0007476,-1.1405391859976983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlSiP2_relaxed.cif,-0.21487327,AlSiP2,4.0,0.0
MatterGen-mp20-base,Ba2Sr2Ca3I11_relaxed.cif,1.0007029,-0.2036989377407088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Sr2Ca3I11_relaxed.cif,-1.5846401,Ba2Sr2Ca3I11,4.0,1.4907119849998598
MatterGen-mp20-base,BaTmWO7_relaxed.cif,0.99761236,-0.2111799430391842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaTmWO7_relaxed.cif,-2.249841,BaTmWO7,2.9,2.1656407827707715
MatterGen-mp20-base,BaSrCd2_relaxed.cif,-0.002342008,-3.481551675112724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSrCd2_relaxed.cif,-0.30738932,BaSrCd2,8.0,0.0
MatterGen-mp20-base,BaCu(PO3)2_relaxed.cif,1.000597,-1.1661470768401396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaCu(PO3)2_relaxed.cif,-2.6315494,BaCu(PO3)2,2.0,1.0954451150103321
MatterGen-mp20-base,Ba2NbVO6_relaxed.cif,0.0016592257,-4.7709488303373874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2NbVO6_relaxed.cif,-3.1183908,Ba2NbVO6,4.8,3.919183588453085
MatterGen-mp20-base,Ba2Pr2O5_relaxed.cif,-0.0023510419,-0.3816160875784206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Pr2O5_relaxed.cif,-3.3594654,Ba2Pr2O5,2.888888888888889,1.0999438818457405
MatterGen-mp20-base,AlAu3_relaxed.cif,0.00038493797,-1.1047183605661186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/AlAu3_relaxed.cif,-0.17767845,AlAu3,12.0,0.0
MatterGen-mp20-base,BaLiFeF7_relaxed.cif,0.9993129,-0.1102417751892354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLiFeF7_relaxed.cif,-2.9328835,BaLiFeF7,4.8,3.9191835884530852
MatterGen-mp20-base,B2N_relaxed.cif,1.0010059,-5.577357909427554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B2N_relaxed.cif,-0.5849953,B2N,2.0,0.816496580927726
MatterGen-mp20-base,B3W8C_relaxed.cif,0.001548171,-1.949608844878353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/B3W8C_relaxed.cif,-0.15824461,B3W8C,5.0,2.5495097567963922
MatterGen-mp20-base,Ag7S4I_relaxed.cif,1.0001695,-0.3213332082807723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ag7S4I_relaxed.cif,-0.25099492,Ag7S4I,3.75,1.1636866703140785
MatterGen-mp20-base,Ba3NdEu2(SbO6)2_relaxed.cif,-0.0006466806,-1.2965575163434684,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3NdEu2(SbO6)2_relaxed.cif,-2.9431348,Ba3NdEu2(SbO6)2,2.5,2.0124611797498106
MatterGen-mp20-base,BaInO3_relaxed.cif,0.99887633,-0.074464312108607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaInO3_relaxed.cif,-2.2024019,BaInO3,3.6,1.9595917942265426
MatterGen-mp20-base,Be4HOF14_relaxed.cif,0.9979781,-0.8005895572780283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Be4HOF14_relaxed.cif,-2.521602,Be4HOF14,1.8,1.1661903789690602
MatterGen-mp20-base,Ba3Fe3O8_relaxed.cif,0.7617022,-2.7082787720586707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Fe3O8_relaxed.cif,-2.0951984,Ba3Fe3O8,2.857142857142857,1.9219462924391013
MatterGen-mp20-base,BaZrF8_relaxed.cif,1.0032098,-1.7622003103984225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaZrF8_relaxed.cif,-3.4084353,BaZrF8,2.1,1.972308292331602
MatterGen-mp20-base,Ba2SnSb5_relaxed.cif,0.0003533922,-0.9098560802099572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2SnSb5_relaxed.cif,-0.56113625,Ba2SnSb5,6.0,3.872983346207417
MatterGen-mp20-base,Al2MoWO8_relaxed.cif,0.999192,-0.1708268381432911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Al2MoWO8_relaxed.cif,-2.650846,Al2MoWO8,4.0,1.4142135623730951
MatterGen-mp20-base,Ba2Co3F11_relaxed.cif,1.002263,-0.1358327694019096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Co3F11_relaxed.cif,-3.0212102,Ba2Co3F11,3.0625,2.357667014232502
MatterGen-mp20-base,Ba6SiIrN7O3_relaxed.cif,0.00012151152,-1.5393586290521493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba6SiIrN7O3_relaxed.cif,-1.2718462,Ba6SiIrN7O3,2.888888888888889,1.9116278371205837
MatterGen-mp20-base,Ba3Y(ErSe5)2_relaxed.cif,1.0002621,-0.3072051979300663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Y(ErSe5)2_relaxed.cif,-1.9408072,Ba3Y(ErSe5)2,3.5625,2.3971011138456384
MatterGen-mp20-base,BaNbO6_relaxed.cif,0.9981158,-3.140874677290164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaNbO6_relaxed.cif,-2.0628607,BaNbO6,1.5,0.8660254037844386
MatterGen-mp20-base,Ba2LaTe3_relaxed.cif,0.999781,-7.731482539902274e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2LaTe3_relaxed.cif,-1.8125043,Ba2LaTe3,6.0,0.0
MatterGen-mp20-base,Ba3CuMoO7_relaxed.cif,-0.0018723533,-7.596349808177064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3CuMoO7_relaxed.cif,-2.405139,Ba3CuMoO7,3.25,2.6180463454008347
MatterGen-mp20-base,BaLiZnSb2_relaxed.cif,-0.00149066,-3.9049122505765504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaLiZnSb2_relaxed.cif,-0.73476076,BaLiZnSb2,6.8,4.621688003316537
MatterGen-mp20-base,Bi5H(ClO4)2_relaxed.cif,0.99933994,-1.465718342346899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi5H(ClO4)2_relaxed.cif,-1.6104046,Bi5H(ClO4)2,2.875,1.7633419974582356
MatterGen-mp20-base,Ba3Ru2O7_relaxed.cif,-0.002866812,-0.0183112418384186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba3Ru2O7_relaxed.cif,-2.2629938,Ba3Ru2O7,3.6666666666666665,2.5276251480171834
MatterGen-mp20-base,BMo2N_relaxed.cif,0.00029655918,-3.107768106279727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BMo2N_relaxed.cif,-0.3620159,BMo2N,5.5,0.5
MatterGen-mp20-base,As3Pd5Pb2_relaxed.cif,0.0008067973,-1.2419616653219372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/As3Pd5Pb2_relaxed.cif,-0.34989956,As3Pd5Pb2,4.7,1.676305461424021
MatterGen-mp20-base,BaSr2Ca4O7_relaxed.cif,0.9988978,-0.0389897094568136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaSr2Ca4O7_relaxed.cif,-3.1831315,BaSr2Ca4O7,4.857142857142857,1.2453996981544782
MatterGen-mp20-base,Ba2Mn2Te2NCl2_relaxed.cif,0.001697395,-3.8328659122314472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Mn2Te2NCl2_relaxed.cif,-1.687602,Ba2Mn2Te2NCl2,4.222222222222222,2.4845199749997664
MatterGen-mp20-base,Bi3Te4PbSe3_relaxed.cif,-0.0034983903,-0.1756174632952465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3Te4PbSe3_relaxed.cif,-0.2857488,Bi3Te4PbSe3,5.181818181818182,1.3360853142453697
MatterGen-mp20-base,BaAgP_relaxed.cif,0.002113089,-9.419769177710234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/BaAgP_relaxed.cif,-0.72523904,BaAgP,6.0,4.242640687119285
MatterGen-mp20-base,Ba4NaOsN6_relaxed.cif,1.0003297,-0.0718386805996395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba4NaOsN6_relaxed.cif,-0.6394264,Ba4NaOsN6,1.6666666666666667,0.9428090415820632
MatterGen-mp20-base,Bi3SbPd4_relaxed.cif,-0.0020323135,-3.0996351015988387e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Bi3SbPd4_relaxed.cif,-0.39200854,Bi3SbPd4,7.0,1.0
MatterGen-mp20-base,Ba2Fe3I4F9_relaxed.cif,0.9998779,-0.0674756528363085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part0/Ba2Fe3I4F9_relaxed.cif,-2.5484467,Ba2Fe3I4F9,1.9444444444444444,1.2234841969747354
MatterGen-mp20-base,Cs2Rh3(OF)5_relaxed.cif,-0.0021185353,-0.3939980737701987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Rh3(OF)5_relaxed.cif,-1.7267677,Cs2Rh3(OF)5,2.7333333333333334,1.7688665548562132
MatterGen-mp20-base,CuHPtO4_relaxed.cif,6.888807e-05,-0.0455093374489313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuHPtO4_relaxed.cif,-1.0218037,CuHPtO4,2.7142857142857144,1.749635530559413
MatterGen-mp20-base,Dy(FeSi)2_relaxed.cif,-0.0003089346,-1.857701084818571e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy(FeSi)2_relaxed.cif,-0.67557526,Dy(FeSi)2,6.4,4.800000000000001
MatterGen-mp20-base,Cr5CuAgTe7_relaxed.cif,-0.00047790632,-0.0141018965388593,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr5CuAgTe7_relaxed.cif,-0.10542023,Cr5CuAgTe7,4.857142857142857,1.2453996981544782
MatterGen-mp20-base,Cu4H2Se2O10F_relaxed.cif,-0.0013521016,-0.1006750792928766,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu4H2Se2O10F_relaxed.cif,-1.0295674,Cu4H2Se2O10F,1.9473684210526316,1.3168416845470319
MatterGen-mp20-base,Cr4B7_relaxed.cif,-0.0010250807,-1.3644393040413568e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr4B7_relaxed.cif,-0.4705532,Cr4B7,4.181818181818182,1.8497263590341642
MatterGen-mp20-base,Cs2Li(CuCl3)2_relaxed.cif,1.0006835,-0.2701510966024146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Li(CuCl3)2_relaxed.cif,-1.6562599,Cs2Li(CuCl3)2,2.909090909090909,2.4291616756158887
MatterGen-mp20-base,Dy3Ni2Ge5_relaxed.cif,-0.0013374612,-0.0908364553990468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Ni2Ge5_relaxed.cif,-0.7554258,Dy3Ni2Ge5,5.4,4.521061822182927
MatterGen-mp20-base,Cs5P7_relaxed.cif,0.99953234,-0.0248604140417581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5P7_relaxed.cif,-0.39404124,Cs5P7,3.0,1.5811388300841898
MatterGen-mp20-base,CsNiS_relaxed.cif,0.0002254583,-0.1153369887168503,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNiS_relaxed.cif,-1.0008211,CsNiS,5.333333333333333,1.885618083164127
MatterGen-mp20-base,CsRb2Tb2F11_relaxed.cif,0.002671212,-1.0533610750542204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRb2Tb2F11_relaxed.cif,-3.391971,CsRb2Tb2F11,3.0625,2.3840288903450815
MatterGen-mp20-base,Cr2HgO5_relaxed.cif,0.9961822,-1.114431923457445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2HgO5_relaxed.cif,-1.6019181,Cr2HgO5,2.75,1.1989578808281798
MatterGen-mp20-base,Cs2La4Te7_relaxed.cif,0.9993888,-0.0480600711167926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2La4Te7_relaxed.cif,-1.6879195,Cs2La4Te7,5.6923076923076925,2.1973625933978003
MatterGen-mp20-base,Cu7O6F7_relaxed.cif,-6.5512955e-05,-0.0334182311011815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu7O6F7_relaxed.cif,-1.3125343,Cu7O6F7,2.85,1.1521718621802912
MatterGen-mp20-base,CsCu3(PSe3)2_relaxed.cif,1.0003015,-0.0553679802937868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCu3(PSe3)2_relaxed.cif,-0.35211858,CsCu3(PSe3)2,3.0833333333333335,0.9537935951882996
MatterGen-mp20-base,DyNi3Ge4_relaxed.cif,-0.00057928637,-8.412700144737997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyNi3Ge4_relaxed.cif,-0.49250808,DyNi3Ge4,5.25,2.1065374432940898
MatterGen-mp20-base,Dy2(BRh)9_relaxed.cif,-0.0006452538,-0.0271249903744559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2(BRh)9_relaxed.cif,-0.5899795,Dy2(BRh)9,3.2,1.7204650534085253
MatterGen-mp20-base,Cs2SnAuO4_relaxed.cif,0.9981141,-8.053544294209912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SnAuO4_relaxed.cif,-1.5253942,Cs2SnAuO4,2.625,0.8569568250501305
MatterGen-mp20-base,Dy3In7Cu4_relaxed.cif,-0.0006712191,-0.0229906925388602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3In7Cu4_relaxed.cif,-0.3163301,Dy3In7Cu4,4.214285714285714,2.7562544830821056
MatterGen-mp20-base,Cr3P(ClO4)2_relaxed.cif,1.0012577,-0.2603246859576394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3P(ClO4)2_relaxed.cif,-2.0368958,Cr3P(ClO4)2,1.8571428571428572,1.3552618543578767
MatterGen-mp20-base,Cr2Pd5Se8_relaxed.cif,-0.0019287355,2.8664260399865763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2Pd5Se8_relaxed.cif,-0.48095277,Cr2Pd5Se8,5.6,0.4898979485566356
MatterGen-mp20-base,Dy6FeCu3Sb8_relaxed.cif,-0.00043634325,-0.0167275096341139,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy6FeCu3Sb8_relaxed.cif,-0.8346242,Dy6FeCu3Sb8,5.222222222222222,2.462057756240038
MatterGen-mp20-base,Cu2Ge5As_relaxed.cif,0.00029502064,-1.251646925637614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2Ge5As_relaxed.cif,0.16432533,Cu2Ge5As,6.75,0.4330127018922193
MatterGen-mp20-base,Dy2Tl5Pb_relaxed.cif,-0.0006444752,-4.467784958568713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Tl5Pb_relaxed.cif,-0.23280126,Dy2Tl5Pb,12.0,0.0
MatterGen-mp20-base,Dy8Ni3Bi4_relaxed.cif,-0.0013795048,-0.018572136861793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy8Ni3Bi4_relaxed.cif,-0.6312893,Dy8Ni3Bi4,3.3333333333333335,2.086996778999804
MatterGen-mp20-base,DyCo2B2C_relaxed.cif,-0.0004823804,-1.392543580544921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCo2B2C_relaxed.cif,-0.5016643,DyCo2B2C,2.6666666666666665,1.3743685418725535
MatterGen-mp20-base,Cs4FeNiP4_relaxed.cif,-0.00030235946,-9.389120614092625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4FeNiP4_relaxed.cif,-0.4851151,Cs4FeNiP4,7.2,4.749736834815167
MatterGen-mp20-base,Dy5Al3O12_relaxed.cif,1.0013603,-0.3972746640032201,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5Al3O12_relaxed.cif,-3.7300098,Dy5Al3O12,2.55,1.7168284713389395
MatterGen-mp20-base,Cu3Ni(PO4)2_relaxed.cif,-8.080527e-05,-0.1738478888854464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3Ni(PO4)2_relaxed.cif,-1.782752,Cu3Ni(PO4)2,2.0,1.3627702877384937
MatterGen-mp20-base,Dy2HoCd(TeSe)2_relaxed.cif,-0.0017517023,-8.336806297515418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2HoCd(TeSe)2_relaxed.cif,-1.5767729,Dy2HoCd(TeSe)2,6.0,0.0
MatterGen-mp20-base,CsNa(NiO2)3_relaxed.cif,0.9978492,-2.770063407386452e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNa(NiO2)3_relaxed.cif,-1.029564,CsNa(NiO2)3,4.181818181818182,3.325334756031251
MatterGen-mp20-base,Dy3CoGe2_relaxed.cif,-0.00047243387,-8.021905208837959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3CoGe2_relaxed.cif,-0.71724546,Dy3CoGe2,5.0,2.23606797749979
MatterGen-mp20-base,Cu2SeS_relaxed.cif,0.0005151108,-0.0254594271559019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2SeS_relaxed.cif,-0.4085154,Cu2SeS,4.0,0.0
MatterGen-mp20-base,Er2Cu5Sn2_relaxed.cif,-6.5568835e-05,-1.0274558160186966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Cu5Sn2_relaxed.cif,-0.3617551,Er2Cu5Sn2,5.222222222222222,2.4393887111222385
MatterGen-mp20-base,CsSrGaCl6_relaxed.cif,1.0013418,-0.1067422125085208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSrGaCl6_relaxed.cif,-2.1799319,CsSrGaCl6,3.0,2.943920288775949
MatterGen-mp20-base,Cs2TlInF6_relaxed.cif,1.0006515,-1.5585815363642026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2TlInF6_relaxed.cif,-2.791753,Cs2TlInF6,4.2,4.354308211415448
MatterGen-mp20-base,Dy4GaNi3Sn4_relaxed.cif,6.998703e-05,-5.4665488847020186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4GaNi3Sn4_relaxed.cif,-0.7077879,Dy4GaNi3Sn4,4.833333333333333,2.9674156357941426
MatterGen-mp20-base,Cu4Sn3Se8_relaxed.cif,0.06677769,-0.0533090235743011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu4Sn3Se8_relaxed.cif,-0.25575852,Cu4Sn3Se8,3.533333333333333,0.618241233033047
MatterGen-mp20-base,DyFe3(SbO6)2_relaxed.cif,1.0060208,-0.1304501363049707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyFe3(SbO6)2_relaxed.cif,-2.0619729,DyFe3(SbO6)2,3.4444444444444446,1.640535895581489
MatterGen-mp20-base,Cs4Sb3Se8_relaxed.cif,0.99949026,-0.0793834810887313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Sb3Se8_relaxed.cif,-0.9219506,Cs4Sb3Se8,2.8,1.9731531449264992
MatterGen-mp20-base,CuF3_relaxed.cif,-0.0007753819,-0.9441885543826274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuF3_relaxed.cif,-1.7385215,CuF3,3.0,1.7320508075688772
MatterGen-mp20-base,Cs2SrO2_relaxed.cif,0.9973873,-0.1575910922547604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SrO2_relaxed.cif,-1.9109254,Cs2SrO2,4.8,1.469693845669907
MatterGen-mp20-base,CsPrAgBr7_relaxed.cif,0.99967456,-0.3734060736682817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPrAgBr7_relaxed.cif,-1.6092669,CsPrAgBr7,2.6,1.42828568570857
MatterGen-mp20-base,DyCuGe3_relaxed.cif,-0.00059789047,-1.505090303818595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCuGe3_relaxed.cif,-0.40764165,DyCuGe3,5.2,3.54400902933387
MatterGen-mp20-base,Cs2RuF6_relaxed.cif,0.007779956,-2.0004286557449253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2RuF6_relaxed.cif,-2.6899786,Cs2RuF6,4.0,4.546060565661952
MatterGen-mp20-base,CsCaTl3Se2O7_relaxed.cif,1.0013071,-0.1575179722746753,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCaTl3Se2O7_relaxed.cif,-1.6258823,CsCaTl3Se2O7,1.8571428571428572,1.0594569267279519
MatterGen-mp20-base,DyFe12Si4B3_relaxed.cif,-0.000760857,-1.4491362063334805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyFe12Si4B3_relaxed.cif,-0.41373745,DyFe12Si4B3,3.9,2.467792535850613
MatterGen-mp20-base,CsK(ZrTe2)3_relaxed.cif,0.9996388,-0.0770998952010471,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsK(ZrTe2)3_relaxed.cif,-1.2396041,CsK(ZrTe2)3,4.0,1.651445647689541
MatterGen-mp20-base,Dy2Cu5Sn4_relaxed.cif,8.1088394e-05,-1.220226212962656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Cu5Sn4_relaxed.cif,-0.29596722,Dy2Cu5Sn4,6.090909090909091,2.8429992311112526
MatterGen-mp20-base,Cu3PS4_relaxed.cif,0.9992124,-0.131993762058954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3PS4_relaxed.cif,-0.54920393,Cu3PS4,3.5,1.0
MatterGen-mp20-base,CuNiPtO4_relaxed.cif,-0.002092097,-1.851303018142149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuNiPtO4_relaxed.cif,-0.9944632,CuNiPtO4,4.428571428571429,0.8206518066482901
MatterGen-mp20-base,Cs3SbBr6_relaxed.cif,0.999516,-0.3636546645929829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3SbBr6_relaxed.cif,-1.725077,Cs3SbBr6,2.6,2.0591260281974
MatterGen-mp20-base,CsRbHgAs2_relaxed.cif,0.99756765,-6.867450601666858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRbHgAs2_relaxed.cif,-0.40896234,CsRbHgAs2,3.8,2.4819347291981715
MatterGen-mp20-base,DyYHo_relaxed.cif,-0.0009769835,-0.296107693990549,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyYHo_relaxed.cif,0.021599337,DyYHo,12.0,0.0
MatterGen-mp20-base,Cs5Tl3O8_relaxed.cif,0.99836135,-0.0431921395558285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5Tl3O8_relaxed.cif,-1.2513882,Cs5Tl3O8,2.5,1.3228756555322954
MatterGen-mp20-base,Dy(Ge3Pt)2_relaxed.cif,-0.0004886314,-5.47774245672935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy(Ge3Pt)2_relaxed.cif,-0.48827106,Dy(Ge3Pt)2,4.444444444444445,1.640535895581489
MatterGen-mp20-base,CrCl2_relaxed.cif,1.0014393,-0.1621755927588724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrCl2_relaxed.cif,-1.3730937,CrCl2,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,CrFe5_relaxed.cif,-0.0002779588,-9.655724827124725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrFe5_relaxed.cif,-0.020253897,CrFe5,8.0,0.0
MatterGen-mp20-base,Dy4Al5Ir3_relaxed.cif,-0.000120706856,-0.0135831340641097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Al5Ir3_relaxed.cif,-0.86007535,Dy4Al5Ir3,5.166666666666667,1.51840559652405
MatterGen-mp20-base,Cu3Bi4_relaxed.cif,-0.0006104782,-0.7827223223381734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3Bi4_relaxed.cif,0.09805021,Cu3Bi4,3.7142857142857144,0.4517539514526256
MatterGen-mp20-base,Cs3KCl6_relaxed.cif,1.0006028,-1.20754143991292e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3KCl6_relaxed.cif,-1.9147686,Cs3KCl6,4.8,3.919183588453085
MatterGen-mp20-base,CuAgBi2Se3_relaxed.cif,0.9989259,-0.2700553591086643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuAgBi2Se3_relaxed.cif,-0.24505745,CuAgBi2Se3,2.5714285714285716,1.178030178747903
MatterGen-mp20-base,DyTi(SiO4)2_relaxed.cif,1.000581,-0.3826460189062975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyTi(SiO4)2_relaxed.cif,-3.1948311,DyTi(SiO4)2,2.0833333333333335,1.552328000849763
MatterGen-mp20-base,CsH6I2O2F_relaxed.cif,0.99936855,-0.2300667462328401,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsH6I2O2F_relaxed.cif,-1.1519625,CsH6I2O2F,1.5,0.8660254037844386
MatterGen-mp20-base,CsKIrF7_relaxed.cif,-0.0016816035,-0.5538660034398118,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsKIrF7_relaxed.cif,-2.4790373,CsKIrF7,2.7,2.4103941586387903
MatterGen-mp20-base,CsTeI3_relaxed.cif,0.9970834,-1.2621680184924954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTeI3_relaxed.cif,-1.0250353,CsTeI3,2.4,1.3564659966250538
MatterGen-mp20-base,Cs3Sr3CoBr7_relaxed.cif,0.99840426,-0.4314866919558781,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Sr3CoBr7_relaxed.cif,-1.8181443,Cs3Sr3CoBr7,2.7142857142857144,1.8294640678379568
MatterGen-mp20-base,DyLuRh2_relaxed.cif,-0.0014559701,-9.87350775069809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyLuRh2_relaxed.cif,-0.94628394,DyLuRh2,8.0,0.0
MatterGen-mp20-base,CsHo2O3_relaxed.cif,0.99993205,-0.3381911634033683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsHo2O3_relaxed.cif,-3.0971062,CsHo2O3,5.0,3.3166247903554
MatterGen-mp20-base,CrFeRh8_relaxed.cif,-0.0019228533,-4.585511683493241e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrFeRh8_relaxed.cif,-0.07209899,CrFeRh8,12.0,0.0
MatterGen-mp20-base,Cu2Sn_relaxed.cif,-0.00054161996,-6.571643273943284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2Sn_relaxed.cif,0.010714531,Cu2Sn,9.666666666666666,0.9428090415820634
MatterGen-mp20-base,Cs(SmI2)2_relaxed.cif,0.9992218,-4.166569250005804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs(SmI2)2_relaxed.cif,-1.3441148,Cs(SmI2)2,4.571428571428571,1.9166296949998198
MatterGen-mp20-base,Cs3Os(OF2)2_relaxed.cif,0.9969752,-2.039375571725518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Os(OF2)2_relaxed.cif,-2.3818195,Cs3Os(OF2)2,3.8,4.354308211415448
MatterGen-mp20-base,Cr2Ga_relaxed.cif,-0.0025247745,-0.7659870290220093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2Ga_relaxed.cif,0.08155915,Cr2Ga,7.25,1.479019945774904
MatterGen-mp20-base,Cr3CN2_relaxed.cif,0.001278054,-6.911925599710984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3CN2_relaxed.cif,-0.42933434,Cr3CN2,6.0,0.0
MatterGen-mp20-base,DyMn7O11_relaxed.cif,0.9991138,-0.0536009654911317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyMn7O11_relaxed.cif,-2.2588093,DyMn7O11,3.0,1.1697953037312037
MatterGen-mp20-base,Cu5Sn_relaxed.cif,0.0006743148,-1.1789222727007389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu5Sn_relaxed.cif,0.023177862,Cu5Sn,11.0,1.0
MatterGen-mp20-base,Cu5Cl2O5_relaxed.cif,-0.0019635148,-0.475626979225981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu5Cl2O5_relaxed.cif,-0.95384336,Cu5Cl2O5,3.0833333333333335,0.9537935951882998
MatterGen-mp20-base,Dy4AlPb_relaxed.cif,-0.0007629432,-9.089453124504637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4AlPb_relaxed.cif,-0.36301288,Dy4AlPb,7.333333333333333,3.4960294939005054
MatterGen-mp20-base,Dy2Cd2Cu5_relaxed.cif,-0.0014741942,-0.7336961542832472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Cd2Cu5_relaxed.cif,-0.23769534,Dy2Cd2Cu5,6.222222222222222,1.9309052441091963
MatterGen-mp20-base,Dy7Ga6Co5_relaxed.cif,-0.0009161234,-0.5238967167940026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy7Ga6Co5_relaxed.cif,-0.46986797,Dy7Ga6Co5,4.722222222222222,2.155240526807869
MatterGen-mp20-base,Cs2Cd2I5Cl_relaxed.cif,0.9978906,-0.0965829714873803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Cd2I5Cl_relaxed.cif,-1.300119,Cs2Cd2I5Cl,2.2,1.5999999999999999
MatterGen-mp20-base,Er2InPt2_relaxed.cif,-0.00026643276,-6.435901063585274e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2InPt2_relaxed.cif,-1.0970843,Er2InPt2,6.8,1.9390719429665317
MatterGen-mp20-base,CuNiSnPd_relaxed.cif,-0.00017079711,-0.8772372800531615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuNiSnPd_relaxed.cif,-0.27127564,CuNiSnPd,8.0,0.0
MatterGen-mp20-base,CrFe6Si2Mo_relaxed.cif,0.00012116879,-0.0446791136126946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrFe6Si2Mo_relaxed.cif,-0.22127318,CrFe6Si2Mo,7.6,0.8
MatterGen-mp20-base,CuRe2O7_relaxed.cif,0.9947492,-0.1340480335943459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuRe2O7_relaxed.cif,-1.8669964,CuRe2O7,2.0,1.3416407864998738
MatterGen-mp20-base,Cs3PdS2_relaxed.cif,0.00081185624,3.1226876973268894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3PdS2_relaxed.cif,-1.0595922,Cs3PdS2,5.0,4.041451884327381
MatterGen-mp20-base,CsSmNb4O12_relaxed.cif,1.0012811,-0.8490414365556066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSmNb4O12_relaxed.cif,-3.097884,CsSmNb4O12,2.3333333333333335,1.452966314513558
MatterGen-mp20-base,Dy4Rh5C9_relaxed.cif,0.00037106872,-0.0407840973092143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Rh5C9_relaxed.cif,-0.26022124,Dy4Rh5C9,3.0,2.185812841434
MatterGen-mp20-base,CsK11_relaxed.cif,-0.004399549,-4.094065662729853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsK11_relaxed.cif,0.002402991,CsK11,11.583333333333334,0.6400954789890507
MatterGen-mp20-base,Dy6HClO10_relaxed.cif,0.9979862,-3.3155661629931816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy6HClO10_relaxed.cif,-3.4526212,Dy6HClO10,4.333333333333333,2.160246899469287
MatterGen-mp20-base,Cs3PtCl8_relaxed.cif,1.0008107,-9.776283122978885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3PtCl8_relaxed.cif,-1.6318989,Cs3PtCl8,3.1666666666666665,3.104656001699526
MatterGen-mp20-base,Cs2HgBr2_relaxed.cif,0.99889874,-0.308769281388298,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2HgBr2_relaxed.cif,-1.5291233,Cs2HgBr2,8.4,0.4898979485566356
MatterGen-mp20-base,Dy4Ge3Pd8_relaxed.cif,-0.0002026856,-0.0943000147273769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Ge3Pd8_relaxed.cif,-0.90994096,Dy4Ge3Pd8,5.2,2.5871477215909673
MatterGen-mp20-base,Cs4InGa4Se11_relaxed.cif,0.9991257,-0.0900020242573732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4InGa4Se11_relaxed.cif,-1.1038623,Cs4InGa4Se11,2.95,1.359227721906819
MatterGen-mp20-base,DyTmTiAlFeO10_relaxed.cif,-0.0017924756,-1.063967981246365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyTmTiAlFeO10_relaxed.cif,-2.7691295,DyTmTiAlFeO10,2.8666666666666667,2.1249836600678966
MatterGen-mp20-base,CsNaCeGdI8_relaxed.cif,0.00677678,-0.1480820412966899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNaCeGdI8_relaxed.cif,-1.696158,CsNaCeGdI8,3.0,1.5275252316519468
MatterGen-mp20-base,Cs3Os2C3O10_relaxed.cif,0.00050932914,-0.0579490069019278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Os2C3O10_relaxed.cif,-1.6757815,Cs3Os2C3O10,1.8888888888888888,1.2422599874998832
MatterGen-mp20-base,Cs2KTlF7_relaxed.cif,1.0002117,-0.4734675162793706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2KTlF7_relaxed.cif,-2.6019719,Cs2KTlF7,2.5454545454545454,1.9708621262435273
MatterGen-mp20-base,CsGe(SO5)2_relaxed.cif,1.0008137,-0.9036974230919456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsGe(SO5)2_relaxed.cif,-1.6758974,CsGe(SO5)2,1.9285714285714286,1.486332289048915
MatterGen-mp20-base,DyFe2Si5_relaxed.cif,0.00029478967,-1.9683093229521804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyFe2Si5_relaxed.cif,-0.5065502,DyFe2Si5,6.0,2.8284271247461903
MatterGen-mp20-base,Dy3ScCuSiGe3_relaxed.cif,-0.0010030866,-1.075927042665805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3ScCuSiGe3_relaxed.cif,-0.791015,Dy3ScCuSiGe3,5.555555555555555,1.1653431646335017
MatterGen-mp20-base,Cr2Si4AsW3_relaxed.cif,0.001506228,-0.044813160914391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2Si4AsW3_relaxed.cif,-0.057144716,Cr2Si4AsW3,8.4,1.2806248474865698
MatterGen-mp20-base,Er2NiB6_relaxed.cif,-0.001574967,-2.214813595459597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2NiB6_relaxed.cif,-0.6097032,Er2NiB6,6.444444444444445,5.335647646019098
MatterGen-mp20-base,Dy3BRh6_relaxed.cif,-0.0016111322,-0.9433350052987056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3BRh6_relaxed.cif,-0.70910835,Dy3BRh6,4.6,3.4117444218463966
MatterGen-mp20-base,Cs2PrV3(O2F)4_relaxed.cif,1.0027132,-0.9256203500922724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2PrV3(O2F)4_relaxed.cif,-2.7964077,Cs2PrV3(O2F)4,1.9444444444444444,1.3933262448871613
MatterGen-mp20-base,Cs3CdInI5_relaxed.cif,0.997162,-0.8054246355404517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3CdInI5_relaxed.cif,-1.2792623,Cs3CdInI5,2.7,1.8466185312619388
MatterGen-mp20-base,Cs2AsPd(BrF3)2_relaxed.cif,0.9981545,-2.909740003131968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2AsPd(BrF3)2_relaxed.cif,-2.1857078,Cs2AsPd(BrF3)2,1.9166666666666667,1.8911342863183696
MatterGen-mp20-base,Cr5O13_relaxed.cif,0.9997908,-0.8352930711151847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr5O13_relaxed.cif,-1.6797584,Cr5O13,1.8888888888888888,1.4098419489388354
MatterGen-mp20-base,CsCoAs_relaxed.cif,0.0005664155,-7.790617276004225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCoAs_relaxed.cif,-0.2147743,CsCoAs,2.6666666666666665,0.4714045207910317
MatterGen-mp20-base,Cu2BiO4_relaxed.cif,-0.0001802668,-0.6011625411866652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2BiO4_relaxed.cif,-1.0873362,Cu2BiO4,2.5714285714285716,1.5907898179514348
MatterGen-mp20-base,CrB2_relaxed.cif,0.00022857264,-1.2162274471026022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrB2_relaxed.cif,-0.40432352,CrB2,6.0,4.242640687119285
MatterGen-mp20-base,CsAg4S3_relaxed.cif,0.9994596,-0.1192040337032533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsAg4S3_relaxed.cif,-0.46468574,CsAg4S3,3.75,1.299038105676658
MatterGen-mp20-base,Cu7(SeCl2)3_relaxed.cif,0.99934185,-0.0270837928315442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu7(SeCl2)3_relaxed.cif,-0.69374645,Cu7(SeCl2)3,3.5625,0.6091746465505602
MatterGen-mp20-base,Cs3AlICl5_relaxed.cif,1.0008835,-0.2947204280006455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3AlICl5_relaxed.cif,-2.111639,Cs3AlICl5,2.6,1.9078784028338915
MatterGen-mp20-base,Cr3As2Ru5_relaxed.cif,-0.0009819791,-1.4456015983724255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3As2Ru5_relaxed.cif,-0.06493271,Cr3As2Ru5,8.0,4.33589667773576
MatterGen-mp20-base,Dy(GeIr)2_relaxed.cif,-0.00024233013,-0.1720088954754074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy(GeIr)2_relaxed.cif,-0.6969156,Dy(GeIr)2,5.0,3.03315017762062
MatterGen-mp20-base,Cs3PbCl6_relaxed.cif,1.002548,-0.7019494501298598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3PbCl6_relaxed.cif,-1.9854053,Cs3PbCl6,3.3,2.72213151776324
MatterGen-mp20-base,Dy5Si2SnRh4_relaxed.cif,-0.00016006455,-0.6319031862539457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5Si2SnRh4_relaxed.cif,-0.9244094,Dy5Si2SnRh4,4.666666666666667,2.4267032964268394
MatterGen-mp20-base,CsB2CN3Cl_relaxed.cif,0.9993049,-9.429831352691927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsB2CN3Cl_relaxed.cif,-1.1513098,CsB2CN3Cl,2.5,2.29128784747792
MatterGen-mp20-base,Cs2HoMgF6_relaxed.cif,1.000301,-3.410944209689511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2HoMgF6_relaxed.cif,-3.559555,Cs2HoMgF6,4.8,3.919183588453085
MatterGen-mp20-base,Er2LuHf7Co2_relaxed.cif,-0.0007010102,-1.107703775466483,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2LuHf7Co2_relaxed.cif,-0.14610039,Er2LuHf7Co2,8.666666666666666,3.0368111930480994
MatterGen-mp20-base,Dy(CuSi)2_relaxed.cif,-0.00024278462,-1.1742716641595901e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy(CuSi)2_relaxed.cif,-0.56646764,Dy(CuSi)2,6.8,4.621688003316537
MatterGen-mp20-base,Cs4Na2C3O7_relaxed.cif,0.99985814,-0.6178509831287808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Na2C3O7_relaxed.cif,-1.6876453,Cs4Na2C3O7,2.1875,1.3331705629813464
MatterGen-mp20-base,DyMnCoGe2_relaxed.cif,-0.0010956824,-0.4028114847660455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyMnCoGe2_relaxed.cif,-0.4415362,DyMnCoGe2,6.0,4.147288270665544
MatterGen-mp20-base,CsTmNb2O10_relaxed.cif,0.99940753,-0.4807110392166451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTmNb2O10_relaxed.cif,-2.3677216,CsTmNb2O10,2.142857142857143,1.7670452681218547
MatterGen-mp20-base,Dy4Fe2C9_relaxed.cif,-0.00024331734,-2.464409306153561e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Fe2C9_relaxed.cif,-0.24476865,Dy4Fe2C9,3.2,2.3720595832876263
MatterGen-mp20-base,DyMn4In7_relaxed.cif,-0.0013324246,-0.7876518052887745,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyMn4In7_relaxed.cif,-0.028245911,DyMn4In7,4.25,4.064582799419066
MatterGen-mp20-base,DyFe8ReSi2_relaxed.cif,-0.0004144758,-0.0250360784845029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyFe8ReSi2_relaxed.cif,-0.2536493,DyFe8ReSi2,6.583333333333333,1.3819269959814167
MatterGen-mp20-base,CuAgGeS3_relaxed.cif,1.001942,-0.4520044730783352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuAgGeS3_relaxed.cif,-0.6098399,CuAgGeS3,3.3333333333333335,0.7453559924999299
MatterGen-mp20-base,Cs2CeInI6_relaxed.cif,0.9983337,-0.4962283388866108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2CeInI6_relaxed.cif,-1.4418384,Cs2CeInI6,4.8,3.919183588453085
MatterGen-mp20-base,CsSr2I5_relaxed.cif,1.000574,-0.0999292799644069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSr2I5_relaxed.cif,-1.7512895,CsSr2I5,3.0,1.224744871391589
MatterGen-mp20-base,DyC_relaxed.cif,-0.00035980344,-4.535439324582148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyC_relaxed.cif,-0.25284135,DyC,6.0,0.0
MatterGen-mp20-base,Cu6Bi2I2Br2O7_relaxed.cif,0.0026016757,-0.0306133293610597,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu6Bi2I2Br2O7_relaxed.cif,-0.94548047,Cu6Bi2I2Br2O7,2.263157894736842,0.8486587103472158
MatterGen-mp20-base,Cs2Hg5_relaxed.cif,-0.0011186749,-3.228911896318401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Hg5_relaxed.cif,-0.22321141,Cs2Hg5,6.0,3.9641248358604595
MatterGen-mp20-base,Dy4Ga13Ni_relaxed.cif,-0.000756979,-0.6830311213528912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Ga13Ni_relaxed.cif,-0.524805,Dy4Ga13Ni,5.388888888888889,3.0393509703533175
MatterGen-mp20-base,CsBe2(HN)3_relaxed.cif,0.99948907,-0.2085850367914188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBe2(HN)3_relaxed.cif,-0.8376018,CsBe2(HN)3,2.2222222222222223,2.2249982660556427
MatterGen-mp20-base,CsS3_relaxed.cif,1.00044,-0.8816506530409305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsS3_relaxed.cif,-0.85304356,CsS3,2.875,2.7128168017763383
MatterGen-mp20-base,CsK2LiTbCl5_relaxed.cif,1.0000318,-0.5681235026586906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsK2LiTbCl5_relaxed.cif,-2.2153006,CsK2LiTbCl5,2.9,1.57797338380595
MatterGen-mp20-base,CoSn4_relaxed.cif,0.0009660758,-0.7391768778996235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoSn4_relaxed.cif,-0.07645792,CoSn4,2.4,1.8547236990991407
MatterGen-mp20-base,DyHo(Al2Ni)2_relaxed.cif,-0.0004002154,-2.7471951569484303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyHo(Al2Ni)2_relaxed.cif,-0.62104636,DyHo(Al2Ni)2,6.0,3.5355339059327378
MatterGen-mp20-base,Dy5Pd4Pb3_relaxed.cif,-0.0008962117,-0.0232802943184507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5Pd4Pb3_relaxed.cif,-0.7931156,Dy5Pd4Pb3,6.0,2.449489742783178
MatterGen-mp20-base,Cs2Cr3S2Cl5_relaxed.cif,0.99414897,-0.0431608229826726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Cr3S2Cl5_relaxed.cif,-1.5622625,Cs2Cr3S2Cl5,3.3333333333333335,1.6499158227686108
MatterGen-mp20-base,Cs3TlVO3F2_relaxed.cif,1.0008577,-0.3646709444642851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3TlVO3F2_relaxed.cif,-2.3479977,Cs3TlVO3F2,2.0,1.3416407864998738
MatterGen-mp20-base,Cu2BiTe4Pb_relaxed.cif,0.00077468157,-0.1911127240783907,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2BiTe4Pb_relaxed.cif,-0.18858038,Cu2BiTe4Pb,4.5,1.5
MatterGen-mp20-base,Cs2Rb_relaxed.cif,-0.0028831214,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Rb_relaxed.cif,,Cs2Rb,12.0,0.0
MatterGen-mp20-base,Cu3OsO6_relaxed.cif,-0.0031053424,-0.8259063962071151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3OsO6_relaxed.cif,-1.1488194,Cu3OsO6,3.3,1.1
MatterGen-mp20-base,Cs2AgWO5_relaxed.cif,0.997247,-0.0942186267427148,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2AgWO5_relaxed.cif,-1.8445809,Cs2AgWO5,2.888888888888889,2.1829869671542776
MatterGen-mp20-base,CrN_relaxed.cif,0.000102031976,-0.926108945717418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrN_relaxed.cif,-0.5770279,CrN,4.0,0.0
MatterGen-mp20-base,Cs2Pb3F11_relaxed.cif,1.0017883,-8.529343450896402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Pb3F11_relaxed.cif,-2.6277747,Cs2Pb3F11,2.6875,2.0223362109204297
MatterGen-mp20-base,Er2Lu2Ga13Pt_relaxed.cif,-0.0002685748,-0.0079295508151508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Lu2Ga13Pt_relaxed.cif,-0.543262,Er2Lu2Ga13Pt,6.055555555555555,2.778333277788886
MatterGen-mp20-base,CsN_relaxed.cif,1.0010889,-1.811923714390878e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsN_relaxed.cif,-0.2572605,CsN,3.0,2.0
MatterGen-mp20-base,Cs3SiF5_relaxed.cif,1.0000793,-0.3134742729955433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3SiF5_relaxed.cif,-2.99731,Cs3SiF5,2.7222222222222223,1.6933056282364634
MatterGen-mp20-base,CsRb3F5_relaxed.cif,0.9991487,-1.7879336856335457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRb3F5_relaxed.cif,-2.5394144,CsRb3F5,4.444444444444445,1.9499920860871383
MatterGen-mp20-base,Cr2Fe3Ge3C_relaxed.cif,0.00054008514,-1.295494498291232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2Fe3Ge3C_relaxed.cif,-0.042305484,Cr2Fe3Ge3C,3.5555555555555554,2.871743996293352
MatterGen-mp20-base,Cs3TlI6_relaxed.cif,0.9975482,-0.0229678961946059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3TlI6_relaxed.cif,-1.2867397,Cs3TlI6,3.9,2.118962010041709
MatterGen-mp20-base,CuNi4S2O13_relaxed.cif,0.0025806949,-0.0461998675959709,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuNi4S2O13_relaxed.cif,-1.1723901,CuNi4S2O13,2.4,1.2806248474865698
MatterGen-mp20-base,Dy5ErPd4_relaxed.cif,-0.00024371594,-0.6935482361285418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5ErPd4_relaxed.cif,-0.7588619,Dy5ErPd4,4.4,1.3564659966250536
MatterGen-mp20-base,Er2Bi_relaxed.cif,-0.0016920231,-0.0223381805467144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Bi_relaxed.cif,-0.5718367,Er2Bi,6.666666666666667,1.3333333333333333
MatterGen-mp20-base,Cs2V2BrCl6_relaxed.cif,-0.003042981,-1.090623742721697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2V2BrCl6_relaxed.cif,-1.8698207,Cs2V2BrCl6,3.0,2.449489742783178
MatterGen-mp20-base,Cs2VTeO7_relaxed.cif,1.0011971,-0.7810642842984901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2VTeO7_relaxed.cif,-1.949601,Cs2VTeO7,2.5454545454545454,1.970862126243527
MatterGen-mp20-base,Cs2CeF5_relaxed.cif,0.99826646,-0.916759007538901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2CeF5_relaxed.cif,-3.705214,Cs2CeF5,3.0,2.345207879911715
MatterGen-mp20-base,CsTm(AsO3)2_relaxed.cif,0.9987564,-0.7146226951696439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTm(AsO3)2_relaxed.cif,-2.4873722,CsTm(AsO3)2,2.4,1.9595917942265424
MatterGen-mp20-base,Dy2MnFeSi6_relaxed.cif,-0.00028167665,-0.1698867720594901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2MnFeSi6_relaxed.cif,-0.53730965,Dy2MnFeSi6,4.4,4.029888335921977
MatterGen-mp20-base,Dy4Cu(NiPd)2_relaxed.cif,-0.0008992851,-0.5052073940715337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Cu(NiPd)2_relaxed.cif,-0.5996563,Dy4Cu(NiPd)2,4.888888888888889,1.9116278371205837
MatterGen-mp20-base,Cu3O3F2_relaxed.cif,-0.001520671,-1.620835131293589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3O3F2_relaxed.cif,-1.1768665,Cu3O3F2,3.0,0.8660254037844386
MatterGen-mp20-base,CoTeO4_relaxed.cif,0.0005740486,-13.112314631438904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoTeO4_relaxed.cif,-1.1793816,CoTeO4,3.0,1.4142135623730951
MatterGen-mp20-base,DyAl6Fe5_relaxed.cif,-0.00010408461,-0.6410329467887677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyAl6Fe5_relaxed.cif,-0.33428943,DyAl6Fe5,7.416666666666667,2.396467307424734
MatterGen-mp20-base,Cr4Ni3P5_relaxed.cif,-5.555153e-05,-1.1198553611869928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr4Ni3P5_relaxed.cif,-0.5267189,Cr4Ni3P5,5.083333333333333,1.7539637649874324
MatterGen-mp20-base,Cs2KRbPrF5_relaxed.cif,0.9959868,-0.0283601432078072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2KRbPrF5_relaxed.cif,-3.1344678,Cs2KRbPrF5,2.5,1.6278820596099706
MatterGen-mp20-base,DyErCo9Sn_relaxed.cif,-0.0012377426,-1.3919489723383471,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyErCo9Sn_relaxed.cif,0.0021589398,DyErCo9Sn,6.083333333333333,3.2264101137676566
MatterGen-mp20-base,Cs5C4O9_relaxed.cif,0.9997525,-2.8832539491883264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5C4O9_relaxed.cif,-1.993209,Cs5C4O9,2.7777777777777777,2.370081000855727
MatterGen-mp20-base,Cs2SnI6_relaxed.cif,1.0010825,-3.734258269587137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SnI6_relaxed.cif,-1.2363749,Cs2SnI6,4.0,4.546060565661952
MatterGen-mp20-base,CsTaWO7_relaxed.cif,0.9986036,-0.7042207161372812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTaWO7_relaxed.cif,-2.3695185,CsTaWO7,2.6,2.107130750570548
MatterGen-mp20-base,CuSn3_relaxed.cif,0.00055681914,-4.725400977659497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuSn3_relaxed.cif,0.0017866641,CuSn3,4.75,1.920286436967152
MatterGen-mp20-base,DyCu2Si_relaxed.cif,-2.8628856e-05,-2.092262354337814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCu2Si_relaxed.cif,-0.43019763,DyCu2Si,8.0,0.0
MatterGen-mp20-base,DyGa5Ni2Pd_relaxed.cif,-0.000878118,-0.2220916424495147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyGa5Ni2Pd_relaxed.cif,-0.5363693,DyGa5Ni2Pd,5.222222222222222,2.4393887111222385
MatterGen-mp20-base,Er(In3Cu2)2_relaxed.cif,-0.0010127053,-0.9160354218627066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er(In3Cu2)2_relaxed.cif,-0.15615556,Er(In3Cu2)2,6.545454545454546,3.1727142484754816
MatterGen-mp20-base,CuSe3O8_relaxed.cif,1.0001177,-0.1892300653730295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuSe3O8_relaxed.cif,-1.0411834,CuSe3O8,1.75,1.0103629710818451
MatterGen-mp20-base,CsTlRuF7_relaxed.cif,0.9988594,-0.8010240071593288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTlRuF7_relaxed.cif,-2.383117,CsTlRuF7,2.1,2.2113344387495983
MatterGen-mp20-base,Cs2InH5O4_relaxed.cif,0.9995738,-0.5985945181004967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2InH5O4_relaxed.cif,-1.4304454,Cs2InH5O4,2.6666666666666665,2.9533408577782247
MatterGen-mp20-base,Dy5In7_relaxed.cif,-5.2582473e-05,-0.0275124634978191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5In7_relaxed.cif,-0.4413911,Dy5In7,12.0,0.0
MatterGen-mp20-base,Dy5Ni2P5_relaxed.cif,-0.001707539,-0.0442453278947981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5Ni2P5_relaxed.cif,-1.371188,Dy5Ni2P5,4.75,2.6496855159307744
MatterGen-mp20-base,CsK(ScI3)2_relaxed.cif,-0.0004438497,-0.3636898980242912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsK(ScI3)2_relaxed.cif,-1.5218786,CsK(ScI3)2,4.1,2.808914381037628
MatterGen-mp20-base,CsMn2O4_relaxed.cif,0.99978864,-2.518607783115484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsMn2O4_relaxed.cif,-1.9550842,CsMn2O4,3.5714285714285716,1.3997084244475304
MatterGen-mp20-base,Cs3Nb4O11F2_relaxed.cif,1.0024812,-0.307569259222853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Nb4O11F2_relaxed.cif,-2.9833682,Cs3Nb4O11F2,2.25,1.299038105676658
MatterGen-mp20-base,CsRb2Ag_relaxed.cif,-0.001352489,-0.023943237890366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRb2Ag_relaxed.cif,-0.094797656,CsRb2Ag,3.0,2.1213203435596424
MatterGen-mp20-base,DyTmCr2O6_relaxed.cif,-0.00064686313,-0.0248320632057707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyTmCr2O6_relaxed.cif,-3.191403,DyTmCr2O6,3.2,2.0396078054371136
MatterGen-mp20-base,Cs2Sm2Te2H3O11_relaxed.cif,0.99957895,-0.3521538954680393,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Sm2Te2H3O11_relaxed.cif,-2.2041593,Cs2Sm2Te2H3O11,1.9,1.4106735979665885
MatterGen-mp20-base,CsSnIF7_relaxed.cif,1.002061,-0.8742021563381874,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSnIF7_relaxed.cif,-2.5392392,CsSnIF7,2.0,1.7888543819998317
MatterGen-mp20-base,CsRbAgPtF6_relaxed.cif,0.00036512688,-4.952083795594672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRbAgPtF6_relaxed.cif,-2.2210336,CsRbAgPtF6,4.4,4.223742416388575
MatterGen-mp20-base,Dy2MgB4Ir_relaxed.cif,0.00039108098,-2.009090180865733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2MgB4Ir_relaxed.cif,-0.5382991,Dy2MgB4Ir,4.25,2.8613807855648994
MatterGen-mp20-base,Cs2H4PtI_relaxed.cif,0.9968616,-0.1038756834854394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2H4PtI_relaxed.cif,-0.6080384,Cs2H4PtI,3.0,2.0
MatterGen-mp20-base,Cs3O_relaxed.cif,0.0015806779,-7.99271105734691e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3O_relaxed.cif,-0.8701869,Cs3O,2.0,1.224744871391589
MatterGen-mp20-base,Cr2B4WC_relaxed.cif,0.0004467517,-1.7855881027123377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2B4WC_relaxed.cif,-0.37374502,Cr2B4WC,5.125,3.950870157319777
MatterGen-mp20-base,Dy3Al5Cu4_relaxed.cif,0.00054175034,-0.0328211108673262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Al5Cu4_relaxed.cif,-0.43327773,Dy3Al5Cu4,4.916666666666667,2.059867849051379
MatterGen-mp20-base,Cs2Ga2I3N2_relaxed.cif,0.9988649,-0.4112932829859296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Ga2I3N2_relaxed.cif,-0.94832444,Cs2Ga2I3N2,1.5555555555555556,0.5983516452371671
MatterGen-mp20-base,Cs4CoCuI4_relaxed.cif,0.99831486,-0.0808401900321549,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4CoCuI4_relaxed.cif,-0.9376968,Cs4CoCuI4,2.6,1.9078784028338915
MatterGen-mp20-base,CsPd3F6_relaxed.cif,0.0013661496,-1.557706515137929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPd3F6_relaxed.cif,-1.6595849,CsPd3F6,3.2,1.8330302779823362
MatterGen-mp20-base,CsLaH2(OF)2_relaxed.cif,1.000317,-0.378154325580266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLaH2(OF)2_relaxed.cif,-2.820471,CsLaH2(OF)2,2.5,2.0615528128088303
MatterGen-mp20-base,Dy2Ge5Ru_relaxed.cif,-0.00080315396,-0.3385485029668498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Ge5Ru_relaxed.cif,-0.6245852,Dy2Ge5Ru,6.25,2.48746859276655
MatterGen-mp20-base,DyCuO_relaxed.cif,0.00039971992,-2.789695029637579,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCuO_relaxed.cif,-1.8179734,DyCuO,4.0,1.632993161855452
MatterGen-mp20-base,Cu3AgF8_relaxed.cif,0.0011689626,-2.100115921691386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3AgF8_relaxed.cif,-1.7176017,Cu3AgF8,2.3333333333333335,1.247219128924647
MatterGen-mp20-base,Er2NiGe6_relaxed.cif,-0.0010076016,-0.0850475150685061,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2NiGe6_relaxed.cif,-0.5397449,Er2NiGe6,4.444444444444445,4.323350324076382
MatterGen-mp20-base,Cr2Te5_relaxed.cif,-5.064532e-05,-0.7161356511445173,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2Te5_relaxed.cif,-0.2097545,Cr2Te5,4.0,1.7728105208558367
MatterGen-mp20-base,Dy2AgAu_relaxed.cif,-0.0006644875,-0.2849739521055218,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2AgAu_relaxed.cif,-0.61069596,Dy2AgAu,8.0,0.0
MatterGen-mp20-base,DyLuPd6_relaxed.cif,-0.0007754639,-1.1841601631561157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyLuPd6_relaxed.cif,-0.9342954,DyLuPd6,12.0,0.0
MatterGen-mp20-base,Dy7Ru2_relaxed.cif,-5.8330595e-05,-6.7661836886064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy7Ru2_relaxed.cif,-0.27486002,Dy7Ru2,4.222222222222222,3.154459903684087
MatterGen-mp20-base,Cs2KLiF6_relaxed.cif,0.9998033,-1.1875991173389846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2KLiF6_relaxed.cif,-2.4739912,Cs2KLiF6,3.4,1.9078784028338913
MatterGen-mp20-base,Dy4Ge5_relaxed.cif,-0.0011421591,-9.269185081997341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Ge5_relaxed.cif,-0.8042196,Dy4Ge5,5.333333333333333,1.247219128924647
MatterGen-mp20-base,DyHo2In_relaxed.cif,-0.00052432716,-4.257770190782573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyHo2In_relaxed.cif,-0.2562534,DyHo2In,12.0,0.0
MatterGen-mp20-base,Dy(SiNi)2_relaxed.cif,-0.0005779639,-2.2248157983741666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy(SiNi)2_relaxed.cif,-0.8352268,Dy(SiNi)2,6.8,4.621688003316537
MatterGen-mp20-base,Dy3Lu5In8_relaxed.cif,0.00012597442,-0.0247783790176625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Lu5In8_relaxed.cif,-0.40567154,Dy3Lu5In8,8.8125,2.1857135562557137
MatterGen-mp20-base,Cr3Ru(BrN2)2_relaxed.cif,-0.0018537305,-0.2942982801051066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3Ru(BrN2)2_relaxed.cif,-0.43080342,Cr3Ru(BrN2)2,4.1,1.57797338380595
MatterGen-mp20-base,Er(TiSe2)2_relaxed.cif,-0.001119867,-1.1557690528115761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er(TiSe2)2_relaxed.cif,-1.5838935,Er(TiSe2)2,4.428571428571429,1.1780301787479033
MatterGen-mp20-base,Dy5CrMoO13_relaxed.cif,0.9986223,-1.313427661464529,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5CrMoO13_relaxed.cif,-3.2240098,Dy5CrMoO13,2.65,1.4585952145814822
MatterGen-mp20-base,Dy2SnHg_relaxed.cif,-0.0009818859,-6.248575734529769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2SnHg_relaxed.cif,-0.6271542,Dy2SnHg,8.0,0.0
MatterGen-mp20-base,CsFeO3_relaxed.cif,-0.00028396025,-5.934326798753969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsFeO3_relaxed.cif,-0.946342,CsFeO3,4.8,3.919183588453085
MatterGen-mp20-base,Cs5I4Br_relaxed.cif,0.9973788,-0.791223721787208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5I4Br_relaxed.cif,-1.6602863,Cs5I4Br,6.3,0.45825756949558405
MatterGen-mp20-base,Cr3B4W3_relaxed.cif,-0.00015772507,-1.6406996146989146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3B4W3_relaxed.cif,-0.4161626,Cr3B4W3,3.7,2.0024984394500787
MatterGen-mp20-base,Cu3SnTeSe3_relaxed.cif,0.0015860572,-9.075664519130973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3SnTeSe3_relaxed.cif,-0.25759763,Cu3SnTeSe3,4.0,0.0
MatterGen-mp20-base,Cs2TlHAuCl6_relaxed.cif,0.0001256764,-0.7120201152676077,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2TlHAuCl6_relaxed.cif,-1.4637805,Cs2TlHAuCl6,2.6363636363636362,2.7723546694503463
MatterGen-mp20-base,Cs2MoF6_relaxed.cif,1.0000321,-0.6733762253164811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2MoF6_relaxed.cif,-3.0074441,Cs2MoF6,4.0,4.546060565661952
MatterGen-mp20-base,CrFeS2_relaxed.cif,-0.0015922971,-7.21312025417168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrFeS2_relaxed.cif,-0.735543,CrFeS2,6.5,0.8660254037844386
MatterGen-mp20-base,Cu4Hg3SO8_relaxed.cif,-0.0012162924,-0.6658249359755347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu4Hg3SO8_relaxed.cif,-0.9710252,Cu4Hg3SO8,2.1875,1.0135796712641785
MatterGen-mp20-base,Dy4Te5_relaxed.cif,0.0016966537,3.233250697742769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Te5_relaxed.cif,-1.620753,Dy4Te5,5.333333333333333,1.247219128924647
MatterGen-mp20-base,DyCr3S8_relaxed.cif,0.0005148053,-0.060701995192036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCr3S8_relaxed.cif,-1.2346643,DyCr3S8,3.0,1.5811388300841898
MatterGen-mp20-base,Cu2Cl5O9_relaxed.cif,0.99618196,-0.1081904539005489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2Cl5O9_relaxed.cif,-0.5105208,Cu2Cl5O9,1.625,0.9270248108869579
MatterGen-mp20-base,CsSmCl3_relaxed.cif,0.0008754693,-1.0414755636215629e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSmCl3_relaxed.cif,-2.429745,CsSmCl3,4.8,3.919183588453085
MatterGen-mp20-base,Cs2ZnWO5_relaxed.cif,0.9997889,-0.3073141774267918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2ZnWO5_relaxed.cif,-1.9786236,Cs2ZnWO5,3.388888888888889,2.336637871645899
MatterGen-mp20-base,CsSm3Te2AsSe4_relaxed.cif,-0.0008890964,-0.2017921911383657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSm3Te2AsSe4_relaxed.cif,-1.4799559,CsSm3Te2AsSe4,6.545454545454546,1.827250112931071
MatterGen-mp20-base,Dy3HfMnGe7_relaxed.cif,-0.0012332797,-6.630658875730766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3HfMnGe7_relaxed.cif,-0.58031166,Dy3HfMnGe7,5.583333333333333,1.6051133570215186
MatterGen-mp20-base,Dy3Si_relaxed.cif,-0.00091230497,-7.299721160353977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Si_relaxed.cif,-0.21179786,Dy3Si,12.0,0.0
MatterGen-mp20-base,CsSnAu3_relaxed.cif,0.0012636371,-0.1836376016355519,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSnAu3_relaxed.cif,-0.24253409,CsSnAu3,5.2,1.4696938456699071
MatterGen-mp20-base,Cr4CuSiC2_relaxed.cif,0.0015805252,-1.553512305819585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr4CuSiC2_relaxed.cif,-0.14290524,Cr4CuSiC2,5.25,2.9047375096555625
MatterGen-mp20-base,Cr5FeTe6_relaxed.cif,0.0004590191,-5.04072490923824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr5FeTe6_relaxed.cif,0.036923304,Cr5FeTe6,6.0,0.0
MatterGen-mp20-base,Cs2CoO3_relaxed.cif,0.99929595,-0.0337055752711094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2CoO3_relaxed.cif,-1.5136284,Cs2CoO3,3.3333333333333335,2.2110831935702664
MatterGen-mp20-base,CuGe2Pd2Se5Cl_relaxed.cif,0.23392992,-0.885733755377719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuGe2Pd2Se5Cl_relaxed.cif,-0.48898324,CuGe2Pd2Se5Cl,4.0,1.2792042981336627
MatterGen-mp20-base,CsTmCl3_relaxed.cif,0.0005149618,-1.205943060597875e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTmCl3_relaxed.cif,-2.4137437,CsTmCl3,4.8,3.919183588453085
MatterGen-mp20-base,Dy2Co_relaxed.cif,-0.0020211302,-7.307827598876315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Co_relaxed.cif,-0.16688345,Dy2Co,6.0,2.8284271247461903
MatterGen-mp20-base,Er2In4Au3_relaxed.cif,0.00065561384,-0.039085425893349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2In4Au3_relaxed.cif,-0.50078213,Er2In4Au3,6.888888888888889,2.078698548207745
MatterGen-mp20-base,Er2Mg_relaxed.cif,-0.00081661716,-0.0456653785449768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Mg_relaxed.cif,-0.0049808025,Er2Mg,11.333333333333334,0.4714045207910317
MatterGen-mp20-base,Er2Re2N2O5_relaxed.cif,-0.0022144876,-3.7243201170606106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Re2N2O5_relaxed.cif,-2.2293918,Er2Re2N2O5,2.272727272727273,1.6564424689353268
MatterGen-mp20-base,Cs3CdIBr7_relaxed.cif,0.99844015,-0.0682998948078204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3CdIBr7_relaxed.cif,-1.5194917,Cs3CdIBr7,2.4166666666666665,1.7539637649874324
MatterGen-mp20-base,Cr5B4Ir_relaxed.cif,-0.0010905266,-2.291649866437829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr5B4Ir_relaxed.cif,-0.448101,Cr5B4Ir,2.8,1.469693845669907
MatterGen-mp20-base,Cs2AgCl5_relaxed.cif,1.0004244,-0.7451427720508489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2AgCl5_relaxed.cif,-1.6109306,Cs2AgCl5,3.5,3.3541019662496847
MatterGen-mp20-base,Er2NiBi_relaxed.cif,-0.0010149255,-0.0421368190002063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2NiBi_relaxed.cif,-0.6211307,Er2NiBi,5.25,1.2332207155790618
MatterGen-mp20-base,CuAgBrO_relaxed.cif,0.0020829886,-0.4318517675586002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuAgBrO_relaxed.cif,-0.6562886,CuAgBrO,2.5,0.8660254037844386
MatterGen-mp20-base,Dy3MgNi8_relaxed.cif,-0.0012176409,-1.2087240928611148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3MgNi8_relaxed.cif,-0.39816457,Dy3MgNi8,6.166666666666667,4.13991411612474
MatterGen-mp20-base,Dy3Ga_relaxed.cif,-0.0010838285,-0.7411296838408273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Ga_relaxed.cif,-0.25305808,Dy3Ga,12.0,0.0
MatterGen-mp20-base,CsHo2(CdTe2)3_relaxed.cif,0.99865484,-0.1451162247571691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsHo2(CdTe2)3_relaxed.cif,-1.0421654,CsHo2(CdTe2)3,4.25,1.1636866703140785
MatterGen-mp20-base,Cr5N3_relaxed.cif,-0.00037415326,-1.044323643756217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr5N3_relaxed.cif,-0.5315241,Cr5N3,4.25,1.299038105676658
MatterGen-mp20-base,CoSi2P5_relaxed.cif,0.0042680576,-0.0947782948741826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoSi2P5_relaxed.cif,-0.05242203,CoSi2P5,4.25,0.6614378277661477
MatterGen-mp20-base,Cs2AuO2_relaxed.cif,0.998976,-1.069291866718144e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2AuO2_relaxed.cif,-1.3113519,Cs2AuO2,2.8,1.8330302779823358
MatterGen-mp20-base,Cs2SnP5S8_relaxed.cif,1.0010597,-0.0945821083322311,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SnP5S8_relaxed.cif,-0.7760763,Cs2SnP5S8,2.375,1.5761900266148114
MatterGen-mp20-base,Er2Ga3Au5_relaxed.cif,-0.0005123094,-0.4868100503180764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Ga3Au5_relaxed.cif,-0.5484752,Er2Ga3Au5,12.0,0.0
MatterGen-mp20-base,Cu2P_relaxed.cif,0.0013876706,-1.4628165284434512e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2P_relaxed.cif,-0.05153507,Cu2P,7.0,0.816496580927726
MatterGen-mp20-base,DyCu2_relaxed.cif,4.8570335e-05,-7.754517582928735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCu2_relaxed.cif,-0.28120255,DyCu2,6.0,4.242640687119285
MatterGen-mp20-base,Er2GaNi3_relaxed.cif,-0.00060432404,-9.566996899165253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2GaNi3_relaxed.cif,-0.5776123,Er2GaNi3,9.333333333333334,4.714045207910316
MatterGen-mp20-base,CsK(CuH2)2_relaxed.cif,0.99878085,-0.3470844681315335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsK(CuH2)2_relaxed.cif,-0.13409027,CsK(CuH2)2,7.0,7.54983443527075
MatterGen-mp20-base,Cs3Ni2H4O7_relaxed.cif,1.000722,-0.2850670453375176,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Ni2H4O7_relaxed.cif,-1.3462672,Cs3Ni2H4O7,2.0,1.2747548783981961
MatterGen-mp20-base,Dy2Cd2CuSe6_relaxed.cif,0.9999653,-0.0513463766698298,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Cd2CuSe6_relaxed.cif,-1.0640609,Dy2Cd2CuSe6,3.6363636363636362,1.8719327529067271
MatterGen-mp20-base,Dy2AlGaRh2_relaxed.cif,-0.001292795,-8.142433186528976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2AlGaRh2_relaxed.cif,-0.92551684,Dy2AlGaRh2,5.5,2.140872096444188
MatterGen-mp20-base,Cs3HgAuO3_relaxed.cif,0.9979783,-0.1311840714342016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3HgAuO3_relaxed.cif,-1.2162489,Cs3HgAuO3,1.875,0.7806247497997998
MatterGen-mp20-base,Dy2CoSn2_relaxed.cif,0.0004929751,-0.7511213906754077,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2CoSn2_relaxed.cif,-0.61582184,Dy2CoSn2,6.2,2.7129319932501077
MatterGen-mp20-base,Cs2Lu3Se7_relaxed.cif,1.0007374,-0.0532733520613099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Lu3Se7_relaxed.cif,-1.8089463,Cs2Lu3Se7,3.5,1.848422751068236
MatterGen-mp20-base,Cs2KTbCl6O_relaxed.cif,0.9988587,-0.1199688801570375,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2KTbCl6O_relaxed.cif,-2.2872212,Cs2KTbCl6O,1.9090909090909092,1.9284730395996752
MatterGen-mp20-base,CsLa2Co4P4I_relaxed.cif,-0.0004904978,-0.8381717222926189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLa2Co4P4I_relaxed.cif,-0.9844785,CsLa2Co4P4I,6.166666666666667,3.41158158174312
MatterGen-mp20-base,Cs2TaO4_relaxed.cif,0.9402244,-1.02745376850904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2TaO4_relaxed.cif,-2.653425,Cs2TaO4,4.0,2.9760952365713798
MatterGen-mp20-base,Er2InCu_relaxed.cif,-0.0005354062,-4.6810715170996033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2InCu_relaxed.cif,-0.323368,Er2InCu,8.0,0.0
MatterGen-mp20-base,Cr3Ni2S7_relaxed.cif,-0.0017431788,-0.0184454942559517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3Ni2S7_relaxed.cif,-0.91683424,Cr3Ni2S7,4.666666666666667,0.8498365855987975
MatterGen-mp20-base,Cs3BiCl8_relaxed.cif,1.0015947,-1.1635580353635484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3BiCl8_relaxed.cif,-1.7444282,Cs3BiCl8,2.4166666666666665,2.0190069065976193
MatterGen-mp20-base,Dy3S3O2_relaxed.cif,0.99864054,-0.7907828325327805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3S3O2_relaxed.cif,-3.1522095,Dy3S3O2,3.75,1.6393596310755
MatterGen-mp20-base,DyErMg2_relaxed.cif,-0.00010959059,-8.462520030962777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyErMg2_relaxed.cif,-0.049412593,DyErMg2,8.0,0.0
MatterGen-mp20-base,CsAgSb2Te3_relaxed.cif,0.009353634,-0.205540741361625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsAgSb2Te3_relaxed.cif,-0.56508076,CsAgSb2Te3,3.857142857142857,1.3552618543578767
MatterGen-mp20-base,CsZnPdSe2_relaxed.cif,0.0004090108,-1.674064030977296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsZnPdSe2_relaxed.cif,-0.91145515,CsZnPdSe2,5.4,2.0591260281974
MatterGen-mp20-base,CsNi2CN_relaxed.cif,7.486716e-05,-0.1201987341849052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNi2CN_relaxed.cif,-0.08157331,CsNi2CN,2.0,0.8944271909999159
MatterGen-mp20-base,Dy3Os7_relaxed.cif,-0.0006882362,-0.0455706876773883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Os7_relaxed.cif,-0.23458895,Dy3Os7,4.1,1.3
MatterGen-mp20-base,CrCo_relaxed.cif,-0.002008833,-1.5814905388288637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrCo_relaxed.cif,0.10001236,CrCo,12.0,0.0
MatterGen-mp20-base,CuNiO4_relaxed.cif,-0.00054811686,-0.0535610218155803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuNiO4_relaxed.cif,-0.48658177,CuNiO4,3.8333333333333335,1.5723301886761005
MatterGen-mp20-base,CoSn_relaxed.cif,0.00069244206,-1.419350753725779e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoSn_relaxed.cif,-0.030238569,CoSn,7.333333333333333,0.7453559924999298
MatterGen-mp20-base,Dy(CoC)3_relaxed.cif,-0.00082787126,-1.0336060983140731,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy(CoC)3_relaxed.cif,-0.16733329,Dy(CoC)3,2.5714285714285716,1.498298354528788
MatterGen-mp20-base,CsBaCl3_relaxed.cif,1.0019981,-1.6807439651307865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBaCl3_relaxed.cif,-2.7284112,CsBaCl3,4.8,3.919183588453085
MatterGen-mp20-base,CsNa(TiI3)2_relaxed.cif,0.0003214255,-0.0199166926922804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNa(TiI3)2_relaxed.cif,-1.165072,CsNa(TiI3)2,3.9,2.211334438749598
MatterGen-mp20-base,Dy2Er_relaxed.cif,-0.00071547925,-0.1294274220998408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Er_relaxed.cif,0.018037975,Dy2Er,12.0,0.0
MatterGen-mp20-base,Dy11InPt4_relaxed.cif,-0.0008174181,-5.94678003977173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy11InPt4_relaxed.cif,-0.78345025,Dy11InPt4,6.375,2.7585095613392387
MatterGen-mp20-base,Cs4Zn3CuSnSe8_relaxed.cif,1.00018,-0.0190457103478144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Zn3CuSnSe8_relaxed.cif,-1.0930964,Cs4Zn3CuSnSe8,3.2941176470588234,1.963331678621016
MatterGen-mp20-base,Cs3GaC4(N2O3)2_relaxed.cif,1.0004673,-0.572098873552143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3GaC4(N2O3)2_relaxed.cif,-1.3340529,Cs3GaC4(N2O3)2,2.1666666666666665,1.740051084818425
MatterGen-mp20-base,DyInAgAu_relaxed.cif,-0.00018722937,-7.773220804594816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyInAgAu_relaxed.cif,-0.5338577,DyInAgAu,8.0,0.0
MatterGen-mp20-base,CsTl2CuF5_relaxed.cif,0.9945122,-0.2871145769908419,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTl2CuF5_relaxed.cif,-2.1822207,CsTl2CuF5,2.5555555555555554,2.165954298846436
MatterGen-mp20-base,Cr2NiS4_relaxed.cif,-0.0031565353,-1.317855275452944e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2NiS4_relaxed.cif,-0.9798113,Cr2NiS4,5.142857142857143,0.832993127835043
MatterGen-mp20-base,CsCrBr3_relaxed.cif,-0.0007064119,-1.2664317965601446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCrBr3_relaxed.cif,-1.1923178,CsCrBr3,4.0,4.147288270665544
MatterGen-mp20-base,Cs(HSe)2_relaxed.cif,0.9996066,-0.9591497510333058,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs(HSe)2_relaxed.cif,-0.633124,Cs(HSe)2,1.6,1.2000000000000002
MatterGen-mp20-base,DyHoCo4_relaxed.cif,-0.00276082,-6.878328518951461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyHoCo4_relaxed.cif,-0.18960868,DyHoCo4,9.333333333333334,4.714045207910316
MatterGen-mp20-base,CsPrTa2O8_relaxed.cif,1.0001951,-1.7017178088426228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPrTa2O8_relaxed.cif,-2.9612055,CsPrTa2O8,2.4166666666666665,1.977301752950779
MatterGen-mp20-base,Cs2Na(ClO3)2_relaxed.cif,1.0006549,-1.0188100265712885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Na(ClO3)2_relaxed.cif,-1.4912714,Cs2Na(ClO3)2,2.5454545454545454,1.9708621262435273
MatterGen-mp20-base,Cs4HoZn2Te9_relaxed.cif,0.99985075,-0.0232708201746561,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4HoZn2Te9_relaxed.cif,-1.0257623,Cs4HoZn2Te9,2.9375,1.9833289565778038
MatterGen-mp20-base,Cs3LiV2HO7_relaxed.cif,0.99985194,-0.4421874922922494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3LiV2HO7_relaxed.cif,-2.2736008,Cs3LiV2HO7,2.2857142857142856,1.4356965173029845
MatterGen-mp20-base,Cr2O2F3_relaxed.cif,1.0019263,-1.4989289887481914,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2O2F3_relaxed.cif,-2.3996599,Cr2O2F3,2.7142857142857144,1.5319721849662298
MatterGen-mp20-base,CsCe3(CoH6)2_relaxed.cif,6.0014427e-05,-1.4293119709951128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCe3(CoH6)2_relaxed.cif,-0.55272925,CsCe3(CoH6)2,3.3333333333333335,2.886751345948129
MatterGen-mp20-base,Dy2GaCu_relaxed.cif,-0.0012366101,-0.5121600290618852,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2GaCu_relaxed.cif,-0.42337823,Dy2GaCu,8.0,0.0
MatterGen-mp20-base,CsRbS_relaxed.cif,1.0000211,-0.1415063144536649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRbS_relaxed.cif,-1.0226396,CsRbS,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Cr2PCO8_relaxed.cif,0.9980731,-1.6418467321365269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2PCO8_relaxed.cif,-2.1191838,Cr2PCO8,1.75,1.1636866703140785
MatterGen-mp20-base,CsTlAsBr7_relaxed.cif,0.9975798,-0.2933104537249957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTlAsBr7_relaxed.cif,-1.0870659,CsTlAsBr7,2.4,2.727636339397171
MatterGen-mp20-base,CrFe2Si_relaxed.cif,0.00032797456,-0.0269859941405755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrFe2Si_relaxed.cif,-0.30423933,CrFe2Si,8.0,0.0
MatterGen-mp20-base,CrBiO6_relaxed.cif,0.99312234,-0.3994640184079087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrBiO6_relaxed.cif,-1.1468312,CrBiO6,2.25,1.5612494995995996
MatterGen-mp20-base,Cs2ZnSe3_relaxed.cif,0.9993744,-0.1029403540194337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2ZnSe3_relaxed.cif,-1.0857488,Cs2ZnSe3,3.4166666666666665,1.6051133570215186
MatterGen-mp20-base,Dy13Co4Sn_relaxed.cif,-0.00062263757,-0.0246523250697461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy13Co4Sn_relaxed.cif,-0.24860449,Dy13Co4Sn,2.7222222222222223,2.2804861946415325
MatterGen-mp20-base,Cs3Mn4Br7O2_relaxed.cif,0.99804556,-0.1175651029010272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Mn4Br7O2_relaxed.cif,-1.700634,Cs3Mn4Br7O2,2.3125,1.7218721642444887
MatterGen-mp20-base,CsInAuCl7_relaxed.cif,1.0011601,-0.1266168200518148,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsInAuCl7_relaxed.cif,-1.4025354,CsInAuCl7,2.0,1.6733200530681511
MatterGen-mp20-base,Cu3P2Se4S7Br3_relaxed.cif,0.998899,-0.0471318052166568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3P2Se4S7Br3_relaxed.cif,-0.5290305,Cu3P2Se4S7Br3,2.0,0.8583950752789521
MatterGen-mp20-base,Cr5Ge2C_relaxed.cif,0.00036327913,-2.286480842343665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr5Ge2C_relaxed.cif,0.12659389,Cr5Ge2C,3.5,2.8722813232690143
MatterGen-mp20-base,CuAgF4_relaxed.cif,3.3788383e-05,-0.0284069821490383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuAgF4_relaxed.cif,-1.5926541,CuAgF4,2.2222222222222223,1.314684396244359
MatterGen-mp20-base,CsKBiF7_relaxed.cif,1.0026677,-0.1144315336319757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsKBiF7_relaxed.cif,-2.6378994,CsKBiF7,2.9,2.913760456866693
MatterGen-mp20-base,CsK2BiCl6_relaxed.cif,1.0009701,-1.150552791920685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsK2BiCl6_relaxed.cif,-1.9765929,CsK2BiCl6,3.0,2.449489742783178
MatterGen-mp20-base,DyGa4FeNi14_relaxed.cif,-0.0007095635,-0.0133554975000351,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyGa4FeNi14_relaxed.cif,-0.27963522,DyGa4FeNi14,9.3,1.977371993328519
MatterGen-mp20-base,CsSrYb2_relaxed.cif,-0.0018504858,-2.776258129911917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSrYb2_relaxed.cif,0.099583715,CsSrYb2,8.0,0.0
MatterGen-mp20-base,Cs2NaCu2W2O11_relaxed.cif,1.0007328,-0.1075080464314957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2NaCu2W2O11_relaxed.cif,-1.7483491,Cs2NaCu2W2O11,2.2777777777777777,1.238527600533775
MatterGen-mp20-base,Dy2ZnCu_relaxed.cif,-0.0008244589,-6.21113764928677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2ZnCu_relaxed.cif,-0.28611648,Dy2ZnCu,8.0,0.0
MatterGen-mp20-base,CsFe2Si2O7_relaxed.cif,0.9991927,-0.7568795128863074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsFe2Si2O7_relaxed.cif,-2.4450188,CsFe2Si2O7,2.0,1.224744871391589
MatterGen-mp20-base,CsKHg2_relaxed.cif,-0.002354905,-6.4596875498670035e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsKHg2_relaxed.cif,-0.21784031,CsKHg2,8.0,0.0
MatterGen-mp20-base,Cs5Mn2F2_relaxed.cif,0.99412036,-6.577806120423729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5Mn2F2_relaxed.cif,-0.9058316,Cs5Mn2F2,1.5555555555555556,0.4969039949999533
MatterGen-mp20-base,Cs5Pb7_relaxed.cif,1.0006297,-0.0167517216724851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5Pb7_relaxed.cif,-0.22325706,Cs5Pb7,4.833333333333333,1.9075871903765995
MatterGen-mp20-base,Cs3RhF6_relaxed.cif,0.8938575,9.596284405866841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3RhF6_relaxed.cif,-2.654873,Cs3RhF6,3.0,2.449489742783178
MatterGen-mp20-base,Cu4Au3_relaxed.cif,-0.00073711947,-6.350252605503427e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu4Au3_relaxed.cif,0.01773648,Cu4Au3,11.428571428571429,0.4948716593053935
MatterGen-mp20-base,Cr2P2Pd_relaxed.cif,-0.0013711676,-2.628807458045984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2P2Pd_relaxed.cif,-0.5001154,Cr2P2Pd,5.6,1.2
MatterGen-mp20-base,CsH10N2O2F3_relaxed.cif,0.99864495,-0.5431341866435102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsH10N2O2F3_relaxed.cif,-1.2885973,CsH10N2O2F3,1.5555555555555556,0.8314794192830981
MatterGen-mp20-base,Dy2Co3Cu4O11_relaxed.cif,-0.0006152801,-0.0583020882157162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Co3Cu4O11_relaxed.cif,-1.8137457,Dy2Co3Cu4O11,3.55,1.1608186766243898
MatterGen-mp20-base,Dy2YLuFe3Ge5_relaxed.cif,-0.00081928447,-7.806201220769105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2YLuFe3Ge5_relaxed.cif,-0.63214755,Dy2YLuFe3Ge5,5.666666666666667,3.7267799624996494
MatterGen-mp20-base,Er2Cu3Si7_relaxed.cif,0.00011136383,-0.043317364072803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Cu3Si7_relaxed.cif,-0.41832164,Er2Cu3Si7,6.333333333333333,3.5433819375782165
MatterGen-mp20-base,Cs5Ba3Cl12_relaxed.cif,1.0024331,-0.0308927072039921,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5Ba3Cl12_relaxed.cif,-2.6034214,Cs5Ba3Cl12,3.95,2.2907422377910613
MatterGen-mp20-base,Cs3As2_relaxed.cif,1.0030838,-2.0998411150243898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3As2_relaxed.cif,-0.4224707,Cs3As2,4.8,3.4292856398964493
MatterGen-mp20-base,DyAl2Ge2Au_relaxed.cif,0.00026893616,-1.4513101347281392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyAl2Ge2Au_relaxed.cif,-0.44978616,DyAl2Ge2Au,7.5,4.7871355387816905
MatterGen-mp20-base,Dy2NbWO6_relaxed.cif,0.002071049,-1.0210514411375815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2NbWO6_relaxed.cif,-2.8952355,Dy2NbWO6,4.3,1.345362404707371
MatterGen-mp20-base,CsNd5S6_relaxed.cif,0.99901986,-8.997368815112083e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNd5S6_relaxed.cif,-2.1771026,CsNd5S6,5.5,0.7637626158259734
MatterGen-mp20-base,DyHoPt2_relaxed.cif,-0.0014562644,-0.6661383173176961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyHoPt2_relaxed.cif,-1.2578493,DyHoPt2,8.0,0.0
MatterGen-mp20-base,CuMo3WSe3S4Br_relaxed.cif,-0.00056730956,-0.0419480975401631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuMo3WSe3S4Br_relaxed.cif,-0.8979796,CuMo3WSe3S4Br,3.3846153846153846,0.8355984993230935
MatterGen-mp20-base,CsCdInO3_relaxed.cif,1.0006875,-0.4469022105717153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCdInO3_relaxed.cif,-1.6591556,CsCdInO3,3.25,1.5343293866268306
MatterGen-mp20-base,Dy3Cu(AsSe)2_relaxed.cif,0.0009485185,-0.1500157114576324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Cu(AsSe)2_relaxed.cif,-1.6028022,Dy3Cu(AsSe)2,4.5,2.29128784747792
MatterGen-mp20-base,CrGaOs2_relaxed.cif,-0.0008925386,-1.0415927044067969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrGaOs2_relaxed.cif,-0.04246132,CrGaOs2,8.0,0.0
MatterGen-mp20-base,DyCdO3_relaxed.cif,0.99838316,-0.6423340954923494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCdO3_relaxed.cif,-2.4592621,DyCdO3,4.0,1.0954451150103321
MatterGen-mp20-base,CsK2Na(OF)3_relaxed.cif,0.99927497,-1.291229286270509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsK2Na(OF)3_relaxed.cif,-1.9932284,CsK2Na(OF)3,3.6,2.416609194718914
MatterGen-mp20-base,DyY(HO2)2_relaxed.cif,0.9991721,-0.2393382808755595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyY(HO2)2_relaxed.cif,-3.0217898,DyY(HO2)2,2.25,2.165063509461097
MatterGen-mp20-base,Er2Al2Si5_relaxed.cif,3.6343932e-05,-0.8125999034199601,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Al2Si5_relaxed.cif,-0.35741982,Er2Al2Si5,5.5,2.8333333333333335
MatterGen-mp20-base,Cs5CoC3N7_relaxed.cif,1.000965,-0.9401496044394468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5CoC3N7_relaxed.cif,-0.35918534,Cs5CoC3N7,2.4375,1.4986973510352248
MatterGen-mp20-base,Er2Mn3Al6Si_relaxed.cif,-0.0009679422,-1.7328658283720445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Mn3Al6Si_relaxed.cif,-0.38076085,Er2Mn3Al6Si,6.166666666666667,3.3623735003053357
MatterGen-mp20-base,Cu2GeS2_relaxed.cif,0.00034774095,-1.2413926201180254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2GeS2_relaxed.cif,-0.47266397,Cu2GeS2,4.4,2.0591260281974
MatterGen-mp20-base,Cu4SiP_relaxed.cif,0.00039292127,-0.07085522352854,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu4SiP_relaxed.cif,-0.021409541,Cu4SiP,6.333333333333333,1.6499158227686108
MatterGen-mp20-base,CuO2_relaxed.cif,-0.0017038733,-2.2972281854377421e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuO2_relaxed.cif,-0.769001,CuO2,2.6666666666666665,1.247219128924647
MatterGen-mp20-base,CsCu4Br4Cl3_relaxed.cif,0.99979556,-0.4257846405348895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCu4Br4Cl3_relaxed.cif,-0.9423562,CsCu4Br4Cl3,3.0,1.1547005383792515
MatterGen-mp20-base,Cr2Ni3Sb2_relaxed.cif,-0.0003870055,-0.8403821192333049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2Ni3Sb2_relaxed.cif,-0.09268635,Cr2Ni3Sb2,8.0,3.0237157840738176
MatterGen-mp20-base,CoP5_relaxed.cif,0.0026680417,-0.0421211026995389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoP5_relaxed.cif,-0.101095095,CoP5,3.75,1.0897247358851685
MatterGen-mp20-base,DyTm4C5_relaxed.cif,0.0003434755,-3.0574199372752253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyTm4C5_relaxed.cif,-0.27802062,DyTm4C5,6.4,0.66332495807108
MatterGen-mp20-base,DySbPd2_relaxed.cif,-0.0011691377,-0.6833288211603313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DySbPd2_relaxed.cif,-0.8751178,DySbPd2,8.0,0.0
MatterGen-mp20-base,Cs2BaGaCl6_relaxed.cif,1.0034436,-4.341663630500725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2BaGaCl6_relaxed.cif,-2.2708502,Cs2BaGaCl6,3.0,2.898275349237888
MatterGen-mp20-base,Cs7LaS8_relaxed.cif,0.9999318,-0.0479967606021535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs7LaS8_relaxed.cif,-1.3341601,Cs7LaS8,2.3125,1.4882351124738322
MatterGen-mp20-base,CsCr2CN2_relaxed.cif,0.0003102161,-0.609736513573378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCr2CN2_relaxed.cif,-0.40745133,CsCr2CN2,2.5,1.5
MatterGen-mp20-base,Dy3Te3O4_relaxed.cif,0.78212833,-2.645095417642459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Te3O4_relaxed.cif,-2.8446474,Dy3Te3O4,2.9,0.7
MatterGen-mp20-base,Dy4GeSb7_relaxed.cif,-0.001813136,-0.0387496460946773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4GeSb7_relaxed.cif,-0.8193381,Dy4GeSb7,7.0,2.345207879911715
MatterGen-mp20-base,Cs2KI5_relaxed.cif,0.99778724,-0.3411249920097175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2KI5_relaxed.cif,-1.2191049,Cs2KI5,4.25,2.277608394786075
MatterGen-mp20-base,Cs2RbHgCl6_relaxed.cif,-0.00040819496,-1.069564634761612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2RbHgCl6_relaxed.cif,-1.7773641,Cs2RbHgCl6,4.2,4.354308211415448
MatterGen-mp20-base,Cs2OF2_relaxed.cif,1.0010191,-1.325553653380304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2OF2_relaxed.cif,-2.1021774,Cs2OF2,4.2,1.6
MatterGen-mp20-base,CsSr3_relaxed.cif,-0.0029553585,-7.527707906907064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSr3_relaxed.cif,-0.036912754,CsSr3,8.0,0.0
MatterGen-mp20-base,Cs2Ho3O7_relaxed.cif,0.99928176,-0.7030545618328033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Ho3O7_relaxed.cif,-2.630647,Cs2Ho3O7,2.75,1.0897247358851685
MatterGen-mp20-base,Cr2Fe8SnN7_relaxed.cif,-0.0007123314,-0.1970674568370528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2Fe8SnN7_relaxed.cif,-0.29470742,Cr2Fe8SnN7,3.9444444444444446,0.9111788592698181
MatterGen-mp20-base,CsPdF3_relaxed.cif,-0.0007376224,-1.3260626900234261e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPdF3_relaxed.cif,-2.1270719,CsPdF3,4.8,3.919183588453085
MatterGen-mp20-base,Dy2Ga2Cu_relaxed.cif,-0.00057900697,-0.0301467336054421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Ga2Cu_relaxed.cif,-0.5628917,Dy2Ga2Cu,4.8,1.8330302779823358
MatterGen-mp20-base,DyIn2Co_relaxed.cif,-0.000774391,-0.4594519149857397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyIn2Co_relaxed.cif,-0.30854413,DyIn2Co,6.0,2.0
MatterGen-mp20-base,CrFe2_relaxed.cif,-0.0001800619,-0.0474509683900219,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrFe2_relaxed.cif,0.074185714,CrFe2,12.0,0.0
MatterGen-mp20-base,Dy4AlFe_relaxed.cif,-0.0009135008,-1.0597448980439552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4AlFe_relaxed.cif,-0.1377559,Dy4AlFe,4.666666666666667,2.8674417556808756
MatterGen-mp20-base,Dy2CoSi3_relaxed.cif,0.00015772879,-0.0471655048094625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2CoSi3_relaxed.cif,-0.7793069,Dy2CoSi3,6.0,4.242640687119285
MatterGen-mp20-base,Dy(In2Ni)2_relaxed.cif,-0.0008183308,-0.0677643598568446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy(In2Ni)2_relaxed.cif,-0.34422582,Dy(In2Ni)2,4.571428571428571,1.178030178747903
MatterGen-mp20-base,Cs4Bi3Br11_relaxed.cif,0.99949324,-0.2101904706772693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Bi3Br11_relaxed.cif,-1.4807721,Cs4Bi3Br11,3.111111111111111,2.491962388000645
MatterGen-mp20-base,Er11LuAl6_relaxed.cif,-0.0005857907,-0.0668963256699823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er11LuAl6_relaxed.cif,-0.27429384,Er11LuAl6,9.833333333333334,1.8027756377319948
MatterGen-mp20-base,Cs4Na(SeO)3_relaxed.cif,1.0003618,-0.0465622386296225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Na(SeO)3_relaxed.cif,-1.4079373,Cs4Na(SeO)3,2.1818181818181817,1.4658650451451907
MatterGen-mp20-base,Dy4Ni3B5_relaxed.cif,-0.0012946501,-0.128738870440076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Ni3B5_relaxed.cif,-0.51320994,Dy4Ni3B5,3.1666666666666665,1.5723301886761005
MatterGen-mp20-base,Cs3H7PdBr5O4_relaxed.cif,0.9993392,-0.1538936337261882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3H7PdBr5O4_relaxed.cif,-1.2836791,Cs3H7PdBr5O4,1.5,0.9219544457292888
MatterGen-mp20-base,Cs2Ga3O7_relaxed.cif,0.99870455,-0.0367487430608681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Ga3O7_relaxed.cif,-1.8201699,Cs2Ga3O7,2.9166666666666665,1.552328000849763
MatterGen-mp20-base,CoP3_relaxed.cif,0.9712095,-2.0502515133387145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoP3_relaxed.cif,-0.44099936,CoP3,4.5,0.9574271077563381
MatterGen-mp20-base,CsKCl3_relaxed.cif,1.0012714,-8.992020685403692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsKCl3_relaxed.cif,-2.0689244,CsKCl3,3.2,2.3151673805580453
MatterGen-mp20-base,Dy2NiGe5_relaxed.cif,-0.0013703778,-0.3587281945339498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2NiGe5_relaxed.cif,-0.59674776,Dy2NiGe5,5.25,4.115519408288582
MatterGen-mp20-base,Cs2TlAsCl6_relaxed.cif,1.0006933,-0.7866865158650472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2TlAsCl6_relaxed.cif,-1.6571636,Cs2TlAsCl6,4.2,4.354308211415448
MatterGen-mp20-base,Cu3Ge2H3O8_relaxed.cif,0.0025094487,-0.170056858363744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3Ge2H3O8_relaxed.cif,-1.4255043,Cu3Ge2H3O8,2.0,1.2747548783981961
MatterGen-mp20-base,CsI6O13_relaxed.cif,0.99871457,-0.7698162564016438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsI6O13_relaxed.cif,-0.9044852,CsI6O13,1.8,1.0295630140987002
MatterGen-mp20-base,Cs3KLi2Be2OF9_relaxed.cif,1.000342,-0.2467522606295478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3KLi2Be2OF9_relaxed.cif,-3.172526,Cs3KLi2Be2OF9,2.5555555555555554,1.4989708403591155
MatterGen-mp20-base,DySi2W2C_relaxed.cif,0.00033834577,-1.3605246863455802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DySi2W2C_relaxed.cif,-0.45769152,DySi2W2C,2.0,1.0
MatterGen-mp20-base,CuPd3F8_relaxed.cif,0.0036970489,-1.8231592311616497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuPd3F8_relaxed.cif,-1.5498626,CuPd3F8,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,Cs6NbCu2Se7_relaxed.cif,0.9990393,-0.0504053476396963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs6NbCu2Se7_relaxed.cif,-1.1917987,Cs6NbCu2Se7,3.125,1.7633419974582356
MatterGen-mp20-base,Cu3GeTe4_relaxed.cif,0.0002900213,-0.0641111930767674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3GeTe4_relaxed.cif,-0.18726154,Cu3GeTe4,4.0,0.0
MatterGen-mp20-base,Cr11BP8_relaxed.cif,-0.00024614483,-2.0785592991772146e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr11BP8_relaxed.cif,-0.477709,Cr11BP8,5.2,1.8055470085267786
MatterGen-mp20-base,CsPH6_relaxed.cif,0.9979602,-0.3773988930087569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPH6_relaxed.cif,-0.17919832,CsPH6,3.0,3.774917217635375
MatterGen-mp20-base,CsHgF4_relaxed.cif,1.001004,-1.744895091428145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsHgF4_relaxed.cif,-2.038075,CsHgF4,2.6666666666666665,2.6246692913372707
MatterGen-mp20-base,Cr5InS8_relaxed.cif,-0.0027146898,-9.730960392056689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr5InS8_relaxed.cif,-1.0528604,Cr5InS8,4.857142857142857,0.9897433186107871
MatterGen-mp20-base,CsKMgCuF6_relaxed.cif,-0.0011393093,-6.418796413902531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsKMgCuF6_relaxed.cif,-2.9333336,CsKMgCuF6,4.8,3.919183588453085
MatterGen-mp20-base,DyLuAu2_relaxed.cif,-0.0008396022,-5.4522837187659344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyLuAu2_relaxed.cif,-0.87774765,DyLuAu2,8.0,0.0
MatterGen-mp20-base,Dy4Co8Si6B_relaxed.cif,0.0008182563,-0.0757825788540809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Co8Si6B_relaxed.cif,-0.66803396,Dy4Co8Si6B,4.842105263157895,2.47648218021444
MatterGen-mp20-base,Dy2Ni2Ge5Ru_relaxed.cif,-0.0005403757,-0.7063861756884604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Ni2Ge5Ru_relaxed.cif,-0.62358433,Dy2Ni2Ge5Ru,6.5,5.123475382979799
MatterGen-mp20-base,Er2Al3Si_relaxed.cif,6.520003e-05,-1.1136477538558533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Al3Si_relaxed.cif,-0.5947522,Er2Al3Si,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Er(CoP)2_relaxed.cif,-0.00090265274,-1.5412012886297805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er(CoP)2_relaxed.cif,-1.0106307,Er(CoP)2,6.8,4.621688003316537
MatterGen-mp20-base,Cs2Co4Te2As3_relaxed.cif,-0.00031859055,-0.0443433191417301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Co4Te2As3_relaxed.cif,-0.445594,Cs2Co4Te2As3,5.181818181818182,3.737237234744448
MatterGen-mp20-base,Dy3SiP2_relaxed.cif,-0.00091898814,-1.2293441116285797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3SiP2_relaxed.cif,-1.3262428,Dy3SiP2,6.0,0.0
MatterGen-mp20-base,CsGePtF7_relaxed.cif,0.9994062,-0.6241184410508976,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsGePtF7_relaxed.cif,-2.3170934,CsGePtF7,2.0,2.0
MatterGen-mp20-base,Cs3Te_relaxed.cif,0.99685407,-0.0007399925867069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Te_relaxed.cif,-0.84267163,Cs3Te,7.5,2.8722813232690143
MatterGen-mp20-base,Cu3Pb3O2_relaxed.cif,-0.00032879412,-1.7664518118788326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3Pb3O2_relaxed.cif,-0.4948654,Cu3Pb3O2,3.375,2.341874249399399
MatterGen-mp20-base,Er11InPd4_relaxed.cif,-0.00023835897,-0.8522464458281019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er11InPd4_relaxed.cif,-0.5588324,Er11InPd4,4.4375,2.474084426611186
MatterGen-mp20-base,Cs5C3N8_relaxed.cif,1.0014874,-0.8463642456141661,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5C3N8_relaxed.cif,-0.47775072,Cs5C3N8,2.3125,1.6851835953390955
MatterGen-mp20-base,Dy3CdIn2_relaxed.cif,-0.00027433783,-5.6361374023068033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3CdIn2_relaxed.cif,-0.39958543,Dy3CdIn2,12.0,0.0
MatterGen-mp20-base,Cs2GaSbI6_relaxed.cif,0.9989716,-0.3931487783890743,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2GaSbI6_relaxed.cif,-1.0368478,Cs2GaSbI6,4.8,3.919183588453085
MatterGen-mp20-base,CsPrSnI_relaxed.cif,-0.00025315583,-0.2902843225276554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPrSnI_relaxed.cif,-1.0269803,CsPrSnI,4.5,1.5
MatterGen-mp20-base,Cu2AgS2_relaxed.cif,0.99729645,-1.2514619109136905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2AgS2_relaxed.cif,-0.37364328,Cu2AgS2,4.0,1.0954451150103321
MatterGen-mp20-base,CsCd(PtO2)2_relaxed.cif,-0.0011450052,-6.24880301787997,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCd(PtO2)2_relaxed.cif,-1.1518116,CsCd(PtO2)2,5.0,4.58257569495584
MatterGen-mp20-base,CsMoSe2_relaxed.cif,0.99104595,-9.685489428069805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsMoSe2_relaxed.cif,-0.6964817,CsMoSe2,6.0,3.6742346141747673
MatterGen-mp20-base,Cs2TlNCl6_relaxed.cif,1.000059,-0.6990862231649938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2TlNCl6_relaxed.cif,-1.315841,Cs2TlNCl6,1.8,1.4000000000000001
MatterGen-mp20-base,Cs(MoO4)2_relaxed.cif,1.0002391,-0.524269169270533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs(MoO4)2_relaxed.cif,-1.846855,Cs(MoO4)2,2.3636363636363638,2.0123585110162416
MatterGen-mp20-base,Dy4P3Pd7_relaxed.cif,-0.0004504919,-0.5854570772318686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4P3Pd7_relaxed.cif,-1.0677906,Dy4P3Pd7,5.357142857142857,2.4380068808394304
MatterGen-mp20-base,Er(ScS2)4_relaxed.cif,1.0003283,-1.215783924289077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er(ScS2)4_relaxed.cif,-2.2575903,Er(ScS2)4,4.615384615384615,1.146128032750103
MatterGen-mp20-base,Dy2FeSi2_relaxed.cif,-0.00021085143,-8.218198434868353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2FeSi2_relaxed.cif,-0.6760186,Dy2FeSi2,5.2,2.315167380558045
MatterGen-mp20-base,Cs2Mn2AgS4_relaxed.cif,1.0000893,-0.074370163937759,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Mn2AgS4_relaxed.cif,-1.0192996,Cs2Mn2AgS4,4.0,2.309401076758503
MatterGen-mp20-base,CrCo2_relaxed.cif,-0.0024427213,-1.238514329718323e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrCo2_relaxed.cif,-0.002415821,CrCo2,12.0,0.0
MatterGen-mp20-base,Cs3Zn2Te7_relaxed.cif,0.9976858,-0.0153487731602347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Zn2Te7_relaxed.cif,-0.7183659,Cs3Zn2Te7,3.6666666666666665,2.0949675149960894
MatterGen-mp20-base,CrRe2Os_relaxed.cif,-0.0023918748,-0.033197595172167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrRe2Os_relaxed.cif,-0.030512795,CrRe2Os,12.0,0.0
MatterGen-mp20-base,DyInCo4_relaxed.cif,-0.0008988343,-8.891610298342457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyInCo4_relaxed.cif,-0.1535323,DyInCo4,9.333333333333334,4.714045207910316
MatterGen-mp20-base,CsSmBr3_relaxed.cif,-0.0045564957,-0.4014926466735352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSmBr3_relaxed.cif,-1.8936415,CsSmBr3,4.8,3.919183588453085
MatterGen-mp20-base,Cs5(PtSe2)2_relaxed.cif,0.9964906,-8.738476245449086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5(PtSe2)2_relaxed.cif,-0.9955423,Cs5(PtSe2)2,3.8181818181818183,2.405228464604173
MatterGen-mp20-base,CsEuFe3B5_relaxed.cif,0.00080458075,-5.943954932897164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsEuFe3B5_relaxed.cif,-0.2881739,CsEuFe3B5,5.8,4.422668877499196
MatterGen-mp20-base,Cs2SrHgCl6_relaxed.cif,0.0015113205,-1.022865427379406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SrHgCl6_relaxed.cif,-2.1283448,Cs2SrHgCl6,4.8,3.919183588453085
MatterGen-mp20-base,Cs3B2As2O9_relaxed.cif,1.0000969,-2.1578669416186544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3B2As2O9_relaxed.cif,-2.2892098,Cs3B2As2O9,2.3125,1.9911915402592488
MatterGen-mp20-base,CsBiF4_relaxed.cif,0.99944687,-1.008118453400658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBiF4_relaxed.cif,-2.8513856,CsBiF4,2.3333333333333335,1.9720265943665387
MatterGen-mp20-base,Cu11Si_relaxed.cif,-0.00024666637,-1.9882911622325248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu11Si_relaxed.cif,-0.014387354,Cu11Si,12.0,0.0
MatterGen-mp20-base,Cr5B3C_relaxed.cif,-8.159876e-05,-2.8736255456176103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr5B3C_relaxed.cif,-0.35773212,Cr5B3C,3.7777777777777777,2.249828525701843
MatterGen-mp20-base,Cs2Li3I4_relaxed.cif,0.99529076,-8.080774058933352e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Li3I4_relaxed.cif,-1.3961228,Cs2Li3I4,4.666666666666667,2.3570226039551585
MatterGen-mp20-base,CrSe_relaxed.cif,0.0018957183,-0.0017589092107472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrSe_relaxed.cif,-0.13627234,CrSe,4.0,0.0
MatterGen-mp20-base,CsSrGeI4Cl_relaxed.cif,0.9995254,-0.5612014132426305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsSrGeI4Cl_relaxed.cif,-1.4696251,CsSrGeI4Cl,1.875,1.3635890143294642
MatterGen-mp20-base,CsKNa2SbO6_relaxed.cif,1.0003176,-1.2695950597948125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsKNa2SbO6_relaxed.cif,-1.7343054,CsKNa2SbO6,3.272727272727273,2.7990553306073913
MatterGen-mp20-base,Dy4Fe5Si5C_relaxed.cif,0.00020338222,-1.3274851447065285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Fe5Si5C_relaxed.cif,-0.5771805,Dy4Fe5Si5C,3.2,1.9390719429665317
MatterGen-mp20-base,Cs3In3P4_relaxed.cif,1.0006912,-0.2591188597947509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3In3P4_relaxed.cif,-0.36119407,Cs3In3P4,2.8,1.1661903789690602
MatterGen-mp20-base,Cs2SrEuF6_relaxed.cif,-0.0011219904,-1.9912731208483043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SrEuF6_relaxed.cif,-3.7578337,Cs2SrEuF6,4.8,3.919183588453085
MatterGen-mp20-base,Cr3OF11_relaxed.cif,1.0025615,-0.5686595224214954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3OF11_relaxed.cif,-2.210539,Cr3OF11,1.6666666666666667,1.1925695879998874
MatterGen-mp20-base,Er2Hf2As5Pd7_relaxed.cif,9.860843e-06,-0.2343302280892115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Hf2As5Pd7_relaxed.cif,-0.8529773,Er2Hf2As5Pd7,5.6875,2.567069097239106
MatterGen-mp20-base,Cs4Bi2I2Cl9O_relaxed.cif,1.0008172,-0.6726182925913906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Bi2I2Cl9O_relaxed.cif,-1.725075,Cs4Bi2I2Cl9O,4.555555555555555,4.821505323054919
MatterGen-mp20-base,Cs2ScCo2F5_relaxed.cif,0.9999205,-0.6688659707195855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2ScCo2F5_relaxed.cif,-2.5051358,Cs2ScCo2F5,2.7,1.5524174696260025
MatterGen-mp20-base,Cs4As5Au3_relaxed.cif,0.0025251731,-0.0072857431150891,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4As5Au3_relaxed.cif,-0.4320115,Cs4As5Au3,4.166666666666667,2.0749832663314556
MatterGen-mp20-base,CsNa2LiF7_relaxed.cif,1.0004847,-0.1883163033144524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNa2LiF7_relaxed.cif,-2.333598,CsNa2LiF7,2.3636363636363638,1.5534552264213692
MatterGen-mp20-base,CuTe6MoW_relaxed.cif,0.074654326,-0.9424480460960852,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuTe6MoW_relaxed.cif,-0.44404483,CuTe6MoW,4.0,1.4142135623730951
MatterGen-mp20-base,DyCo3B2_relaxed.cif,-0.0018890053,-0.0183627056655684,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCo3B2_relaxed.cif,-0.46943608,DyCo3B2,3.9444444444444446,2.655648533937138
MatterGen-mp20-base,Cs2GaO2_relaxed.cif,0.999297,-0.1591395267920371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2GaO2_relaxed.cif,-1.7366446,Cs2GaO2,2.0,1.3416407864998738
MatterGen-mp20-base,CsRhC2_relaxed.cif,0.04618658,-0.5715101334877815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRhC2_relaxed.cif,0.010435849,CsRhC2,4.0,3.6742346141747673
MatterGen-mp20-base,CuSnTe2_relaxed.cif,0.0032915697,-0.7874041813296204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuSnTe2_relaxed.cif,-0.13538438,CuSnTe2,3.0,1.0
MatterGen-mp20-base,CsLiGaS2_relaxed.cif,-0.0013601854,-11.25315106281214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLiGaS2_relaxed.cif,-1.3264453,CsLiGaS2,6.4,4.800000000000001
MatterGen-mp20-base,Dy2AgTe3_relaxed.cif,1.2520701e-05,-0.5593633494939771,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2AgTe3_relaxed.cif,-1.1542243,Dy2AgTe3,6.0,0.0
MatterGen-mp20-base,CsTl4F5_relaxed.cif,1.001038,-2.6724081828987143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTl4F5_relaxed.cif,-2.1898096,CsTl4F5,3.4,2.2449944320643644
MatterGen-mp20-base,DyAl2GaAu_relaxed.cif,-9.84557e-05,-0.1596387011670547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyAl2GaAu_relaxed.cif,-0.6163217,DyAl2GaAu,6.0,3.03315017762062
MatterGen-mp20-base,CsCu3Se2_relaxed.cif,0.9967233,-8.334055481584412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCu3Se2_relaxed.cif,-0.57790595,CsCu3Se2,4.0,1.4142135623730951
MatterGen-mp20-base,Cr3Te4_relaxed.cif,-0.00027707592,-4.067169375748277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3Te4_relaxed.cif,-0.21289827,Cr3Te4,5.142857142857143,0.8329931278350429
MatterGen-mp20-base,Cs2NaScCl6_relaxed.cif,0.9995537,-0.0348757836917433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2NaScCl6_relaxed.cif,-2.481146,Cs2NaScCl6,4.2,4.354308211415448
MatterGen-mp20-base,CsMnF3_relaxed.cif,0.9990114,-1.9850265087257937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsMnF3_relaxed.cif,-3.000299,CsMnF3,4.8,3.919183588453085
MatterGen-mp20-base,Dy2In(SeO)2_relaxed.cif,0.99961233,-1.2140642558168533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2In(SeO)2_relaxed.cif,-2.5843003,Dy2In(SeO)2,4.0,1.8516401995451028
MatterGen-mp20-base,Cu2ReO7_relaxed.cif,0.0018357299,-0.9188169983752462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2ReO7_relaxed.cif,-1.1976893,Cu2ReO7,2.6,1.2
MatterGen-mp20-base,Dy(Te2Pb)3_relaxed.cif,0.99810076,-0.5815164077705622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy(Te2Pb)3_relaxed.cif,-0.6995466,Dy(Te2Pb)3,5.4,1.2
MatterGen-mp20-base,Cs2Gd3PdSe6_relaxed.cif,0.99896467,-0.1532095295405917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Gd3PdSe6_relaxed.cif,-1.7994957,Cs2Gd3PdSe6,3.6666666666666665,1.5986105077709065
MatterGen-mp20-base,Dy2CuSb3_relaxed.cif,0.00025350228,-4.1112546052551664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2CuSb3_relaxed.cif,-0.87633324,Dy2CuSb3,6.833333333333333,1.863389981249825
MatterGen-mp20-base,Cs(MoSe2)2_relaxed.cif,0.99771535,-4.503513901309299e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs(MoSe2)2_relaxed.cif,-0.9839555,Cs(MoSe2)2,4.142857142857143,2.294625486315573
MatterGen-mp20-base,CrPO4_relaxed.cif,0.7967396,-1.3309876735371269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrPO4_relaxed.cif,-2.4008934,CrPO4,2.0,1.4142135623730951
MatterGen-mp20-base,Dy3Sc2Co4Si7_relaxed.cif,0.00025716797,-0.0927955364253607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Sc2Co4Si7_relaxed.cif,-0.6859901,Dy3Sc2Co4Si7,6.1875,3.6779537449511244
MatterGen-mp20-base,CsCaC3O7_relaxed.cif,1.0000589,-2.174688651666336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCaC3O7_relaxed.cif,-2.2148733,CsCaC3O7,1.9166666666666667,1.3202482931462383
MatterGen-mp20-base,Cs2HoTm(O2F)2_relaxed.cif,-0.0004652962,-1.0561075047825862e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2HoTm(O2F)2_relaxed.cif,-3.0582225,Cs2HoTm(O2F)2,4.8,3.919183588453085
MatterGen-mp20-base,CuNiPt6_relaxed.cif,-0.0016509779,-7.802926348213903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuNiPt6_relaxed.cif,-0.09270011,CuNiPt6,12.0,0.0
MatterGen-mp20-base,Cs2Rb7O3_relaxed.cif,0.9996966,-0.2981523169557489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Rb7O3_relaxed.cif,-0.97056603,Cs2Rb7O3,3.0,1.7320508075688772
MatterGen-mp20-base,Cs4K3O3_relaxed.cif,0.9993079,-0.0210685424184645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4K3O3_relaxed.cif,-1.0488005,Cs4K3O3,2.8,1.1661903789690602
MatterGen-mp20-base,Cs3DyHo2(ZnTe2)2_relaxed.cif,0.9988799,-0.0928809140933968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3DyHo2(ZnTe2)2_relaxed.cif,-1.1920509,Cs3DyHo2(ZnTe2)2,3.8333333333333335,1.8181186857726188
MatterGen-mp20-base,Er2CuPt3_relaxed.cif,-0.000328321,-0.0353543275763405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2CuPt3_relaxed.cif,-1.0393542,Er2CuPt3,5.5,2.8722813232690143
MatterGen-mp20-base,Cs4AuCl5_relaxed.cif,0.99973524,-0.3247937192218044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4AuCl5_relaxed.cif,-1.9100587,Cs4AuCl5,3.5,1.746424919657298
MatterGen-mp20-base,Dy4Bi2Pd5_relaxed.cif,-0.0010122731,-0.2638450351942902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Bi2Pd5_relaxed.cif,-0.89820015,Dy4Bi2Pd5,6.545454545454546,1.4993111365882401
MatterGen-mp20-base,Cs3Mo2S7_relaxed.cif,1.0017447,-0.132172930676877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Mo2S7_relaxed.cif,-1.1999393,Cs3Mo2S7,3.1666666666666665,2.266911751455907
MatterGen-mp20-base,Dy2Hg2O5_relaxed.cif,0.9991797,-0.1662102697768347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Hg2O5_relaxed.cif,-2.4435873,Dy2Hg2O5,3.7777777777777777,1.547598697464902
MatterGen-mp20-base,Er11LuNi5Bi3_relaxed.cif,-0.0014088824,-0.0048129796673677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er11LuNi5Bi3_relaxed.cif,-0.5012576,Er11LuNi5Bi3,3.25,1.9968725547715858
MatterGen-mp20-base,Cu4S2O_relaxed.cif,-0.0012960248,-0.3236077231596307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu4S2O_relaxed.cif,-0.6078696,Cu4S2O,4.0,1.5118578920369088
MatterGen-mp20-base,Dy4Si5Pt3_relaxed.cif,-9.0792775e-05,-0.0172806293499767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Si5Pt3_relaxed.cif,-1.0941252,Dy4Si5Pt3,6.0,4.08248290463863
MatterGen-mp20-base,Cs3RuF6_relaxed.cif,0.0016386472,-2.076794219162644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3RuF6_relaxed.cif,-2.6993704,Cs3RuF6,4.2,4.354308211415448
MatterGen-mp20-base,Dy2MgSi2C3_relaxed.cif,-0.00092186034,-3.083556903726197,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2MgSi2C3_relaxed.cif,-0.40344894,Dy2MgSi2C3,1.875,0.9270248108869579
MatterGen-mp20-base,Dy2GaGe_relaxed.cif,-0.0012688711,-2.419975614855096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2GaGe_relaxed.cif,-0.72504973,Dy2GaGe,12.0,0.0
MatterGen-mp20-base,Cs3Mn5SeS7_relaxed.cif,1.0011952,-0.0627429891240199,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Mn5SeS7_relaxed.cif,-1.0533668,Cs3Mn5SeS7,3.625,1.6909686573085854
MatterGen-mp20-base,Cs2HSe2O7_relaxed.cif,1.0009056,-4.059822649610855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2HSe2O7_relaxed.cif,-1.6006067,Cs2HSe2O7,2.5,2.362907813126304
MatterGen-mp20-base,Cs2NbNiP2_relaxed.cif,0.00011665374,-0.2396579873801275,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2NbNiP2_relaxed.cif,-0.5808302,Cs2NbNiP2,4.0,0.0
MatterGen-mp20-base,Cs2NaZrI6_relaxed.cif,0.9992093,-1.2105206110739104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2NaZrI6_relaxed.cif,-1.4719648,Cs2NaZrI6,3.6,3.32264954516723
MatterGen-mp20-base,CsYTlCu2SnSe6_relaxed.cif,0.9993241,-0.0235292662991097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsYTlCu2SnSe6_relaxed.cif,-0.9911016,CsYTlCu2SnSe6,4.416666666666667,1.9346977943739831
MatterGen-mp20-base,CsGa4Te7_relaxed.cif,0.99958193,-9.047575051858696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsGa4Te7_relaxed.cif,-0.629325,CsGa4Te7,3.6666666666666665,2.6562295750848715
MatterGen-mp20-base,Cs2AgBr_relaxed.cif,0.9953265,-0.6085675213821136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2AgBr_relaxed.cif,-0.91450095,Cs2AgBr,8.0,0.0
MatterGen-mp20-base,Cs2LaOsO6_relaxed.cif,0.9961847,-0.3459001419628563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2LaOsO6_relaxed.cif,-2.305471,Cs2LaOsO6,3.8,4.261455150532504
MatterGen-mp20-base,Er2HfFe2NiMo8_relaxed.cif,-0.0012079775,-1.834315599631884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2HfFe2NiMo8_relaxed.cif,0.0030762702,Er2HfFe2NiMo8,6.357142857142857,3.014421120858456
MatterGen-mp20-base,CsYbI3_relaxed.cif,0.9995793,-0.8786032106048087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsYbI3_relaxed.cif,-1.699203,CsYbI3,3.6,1.9595917942265426
MatterGen-mp20-base,Cu2PdS3Br2_relaxed.cif,0.9979937,-0.2200594667720704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2PdS3Br2_relaxed.cif,-0.56086206,Cu2PdS3Br2,2.375,1.1110243021644486
MatterGen-mp20-base,Cs2Sm3CdSe5O_relaxed.cif,0.9991448,-0.44873201919706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Sm3CdSe5O_relaxed.cif,-1.9290247,Cs2Sm3CdSe5O,3.8333333333333335,1.724013405464767
MatterGen-mp20-base,CsKNaErCl6_relaxed.cif,1.0021428,-0.8796442308617497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsKNaErCl6_relaxed.cif,-2.4860718,CsKNaErCl6,3.6,2.0099751242241783
MatterGen-mp20-base,Cu2SnSbO8_relaxed.cif,1.0049614,-3.345119661866332e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2SnSbO8_relaxed.cif,-1.3719639,Cu2SnSbO8,3.0,1.5275252316519468
MatterGen-mp20-base,CuGe3P4_relaxed.cif,-0.0014626309,-0.3887644482385325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuGe3P4_relaxed.cif,0.0038311332,CuGe3P4,4.0,0.0
MatterGen-mp20-base,Dy2Ag5Sn_relaxed.cif,-0.00020417199,-1.1858193031510982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Ag5Sn_relaxed.cif,-0.3518596,Dy2Ag5Sn,12.0,0.0
MatterGen-mp20-base,Cr3B2C_relaxed.cif,0.0004215911,-1.0585632182104488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3B2C_relaxed.cif,-0.36517298,Cr3B2C,4.0,1.4142135623730951
MatterGen-mp20-base,Cs2Zn2Br5_relaxed.cif,0.99600756,-1.370135726194618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Zn2Br5_relaxed.cif,-1.4986126,Cs2Zn2Br5,3.7777777777777777,3.424674446093876
MatterGen-mp20-base,Cs3Cu8Se7_relaxed.cif,0.0049566925,-0.3613857824023554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Cu8Se7_relaxed.cif,-0.5943579,Cs3Cu8Se7,4.277777777777778,1.0437941237808854
MatterGen-mp20-base,Er2CuSi_relaxed.cif,-0.00032367557,-1.5389961208843543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2CuSi_relaxed.cif,-0.5072732,Er2CuSi,8.0,0.0
MatterGen-mp20-base,Cs3Sc(PSe3)4_relaxed.cif,1.0005932,-0.0794133282663607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Sc(PSe3)4_relaxed.cif,-0.871631,Cs3Sc(PSe3)4,2.5,1.6881943016134133
MatterGen-mp20-base,DyGa2Au3_relaxed.cif,-0.00014979392,-0.710427740145046,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyGa2Au3_relaxed.cif,-0.5430052,DyGa2Au3,6.666666666666667,5.185449728701348
MatterGen-mp20-base,CsNa(MoO4)2_relaxed.cif,0.99942183,-0.9670464305530304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNa(MoO4)2_relaxed.cif,-1.8972493,CsNa(MoO4)2,2.0833333333333335,1.8008485654145259
MatterGen-mp20-base,Cs2KLa3(TeSe2)2_relaxed.cif,0.9978187,-0.0262805432171724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2KLa3(TeSe2)2_relaxed.cif,-1.8765107,Cs2KLa3(TeSe2)2,4.5,1.5
MatterGen-mp20-base,Dy3Ni2Bi_relaxed.cif,-0.0012137592,-1.061738357217409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Ni2Bi_relaxed.cif,-0.5995663,Dy3Ni2Bi,4.666666666666667,1.1055415967851332
MatterGen-mp20-base,CsDyTlF7_relaxed.cif,1.0002196,-1.2854632292890464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsDyTlF7_relaxed.cif,-3.2543597,CsDyTlF7,3.4,2.8705400188814645
MatterGen-mp20-base,Cs3Mo2N5_relaxed.cif,0.9974854,-0.1155239508333243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Mo2N5_relaxed.cif,-0.70535433,Cs3Mo2N5,2.4,1.2
MatterGen-mp20-base,Cs3KMgSnTe6_relaxed.cif,1.0000756,-0.0694236326108802,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3KMgSnTe6_relaxed.cif,-0.94582653,Cs3KMgSnTe6,3.3333333333333335,1.9720265943665385
MatterGen-mp20-base,Cu5PbO8_relaxed.cif,-0.001682587,-0.18008511182833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu5PbO8_relaxed.cif,-0.9836998,Cu5PbO8,3.642857142857143,1.3420210162897095
MatterGen-mp20-base,CsYBiI7_relaxed.cif,0.99952316,-0.1711283192990284,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsYBiI7_relaxed.cif,-1.2571636,CsYBiI7,2.5,1.4317821063276353
MatterGen-mp20-base,DyZr3_relaxed.cif,0.0005174428,-0.8960476282758718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyZr3_relaxed.cif,0.094919026,DyZr3,12.0,0.0
MatterGen-mp20-base,DySiRu2_relaxed.cif,-0.00022084266,-1.581555995134329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DySiRu2_relaxed.cif,-0.5296137,DySiRu2,8.0,0.0
MatterGen-mp20-base,Dy6Ga6FeSb6Pt_relaxed.cif,-0.000403665,-0.0147965107712409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy6Ga6FeSb6Pt_relaxed.cif,-0.7843416,Dy6Ga6FeSb6Pt,4.75,3.404041715373065
MatterGen-mp20-base,CuTe_relaxed.cif,0.0007218495,-0.1935585443427961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuTe_relaxed.cif,-0.1721136,CuTe,5.5,1.5
MatterGen-mp20-base,CsRb2Tl_relaxed.cif,-0.002337668,-4.7386107829746007e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRb2Tl_relaxed.cif,-0.015691295,CsRb2Tl,7.0,3.3166247903554
MatterGen-mp20-base,Cs3Au2Se3_relaxed.cif,0.9977087,-0.0307822319792054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Au2Se3_relaxed.cif,-1.0190016,Cs3Au2Se3,3.0,1.9364916731037085
MatterGen-mp20-base,Dy2As3_relaxed.cif,-0.0019720495,-1.2411067821776027,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2As3_relaxed.cif,-1.1164709,Dy2As3,6.0,1.6733200530681511
MatterGen-mp20-base,Cs3CuNiP2O9_relaxed.cif,0.99896324,-0.6178157199088926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3CuNiP2O9_relaxed.cif,-2.120136,Cs3CuNiP2O9,2.375,1.6909686573085854
MatterGen-mp20-base,CsB(CO3)2_relaxed.cif,1.0004191,-2.33299630150304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsB(CO3)2_relaxed.cif,-2.0592585,CsB(CO3)2,1.9,1.2206555615733703
MatterGen-mp20-base,Dy2As5Se_relaxed.cif,-0.0023132898,-7.804514295788557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2As5Se_relaxed.cif,-0.9246553,Dy2As5Se,5.0,3.082207001484488
MatterGen-mp20-base,Dy3Sn_relaxed.cif,0.00014250726,-6.025775084576236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Sn_relaxed.cif,-0.44847232,Dy3Sn,12.0,0.0
MatterGen-mp20-base,Cs3Pb_relaxed.cif,0.9996823,-4.634891436879193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Pb_relaxed.cif,-0.12743288,Cs3Pb,4.5,2.598076211353316
MatterGen-mp20-base,Cs2LaO2_relaxed.cif,0.9989823,-9.888453748647085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2LaO2_relaxed.cif,-2.3509219,Cs2LaO2,3.0,0.8944271909999159
MatterGen-mp20-base,Cs4MoCl5_relaxed.cif,1.0061911,-0.2123719206881135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4MoCl5_relaxed.cif,-1.7074547,Cs4MoCl5,2.3,1.6155494421403511
MatterGen-mp20-base,CuPt3_relaxed.cif,-0.0012442954,-8.904257422824715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuPt3_relaxed.cif,-0.13169295,CuPt3,12.0,0.0
MatterGen-mp20-base,Cs4ZrWCl12_relaxed.cif,0.0006702021,-1.0134271007247045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4ZrWCl12_relaxed.cif,-2.097918,Cs4ZrWCl12,4.0,4.546060565661952
MatterGen-mp20-base,CuPb2F7_relaxed.cif,0.9995743,-0.379078622590255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuPb2F7_relaxed.cif,-2.33094,CuPb2F7,2.2,1.077032961426901
MatterGen-mp20-base,CrBiMoO7_relaxed.cif,0.9980434,-0.8840802724933592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrBiMoO7_relaxed.cif,-1.7967536,CrBiMoO7,2.2,1.7204650534085253
MatterGen-mp20-base,Dy2MgS3_relaxed.cif,-0.00072162226,-4.5934170698636223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2MgS3_relaxed.cif,-2.0999017,Dy2MgS3,6.0,0.0
MatterGen-mp20-base,CsNaMn2SN_relaxed.cif,-0.0006015897,-0.2766879899630476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNaMn2SN_relaxed.cif,-0.6404328,CsNaMn2SN,3.3333333333333335,2.285218200133681
MatterGen-mp20-base,CsGdH2Cl4O_relaxed.cif,1.0009464,-0.5367591085254619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsGdH2Cl4O_relaxed.cif,-2.1810594,CsGdH2Cl4O,2.0,1.4907119849998598
MatterGen-mp20-base,Er2GaSn5Pd_relaxed.cif,-0.0002472736,-0.8502579779565718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2GaSn5Pd_relaxed.cif,-0.47741485,Er2GaSn5Pd,5.111111111111111,3.634539385288028
MatterGen-mp20-base,DyB5_relaxed.cif,-0.0013499185,-0.0900387759641353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyB5_relaxed.cif,-0.5390498,DyB5,4.333333333333333,1.6499158227686108
MatterGen-mp20-base,Cs2AgTeBr6_relaxed.cif,0.99706984,-1.0468769191195256e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2AgTeBr6_relaxed.cif,-1.1353022,Cs2AgTeBr6,4.6,4.079215610874228
MatterGen-mp20-base,Dy2Cu2Ge3Cl2_relaxed.cif,-9.6820295e-06,-0.1750760593191888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Cu2Ge3Cl2_relaxed.cif,-0.97988,Dy2Cu2Ge3Cl2,4.555555555555555,1.3425606637327303
MatterGen-mp20-base,Dy4LuAlNi3GeP5_relaxed.cif,-0.0007354729,-0.0799545169535161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4LuAlNi3GeP5_relaxed.cif,-1.1528381,Dy4LuAlNi3GeP5,4.466666666666667,2.8720878971384023
MatterGen-mp20-base,CsLiOsO3_relaxed.cif,0.00075187907,-2.2353124932382493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLiOsO3_relaxed.cif,-1.7513504,CsLiOsO3,4.0,2.70801280154532
MatterGen-mp20-base,Er2HgRu_relaxed.cif,4.1164458e-05,-6.325322028019616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2HgRu_relaxed.cif,-0.40018976,Er2HgRu,8.0,0.0
MatterGen-mp20-base,DyLu2Si3HF_relaxed.cif,0.00014812127,-2.3622792437175533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyLu2Si3HF_relaxed.cif,-1.3034414,DyLu2Si3HF,3.625,2.394655507583502
MatterGen-mp20-base,CsBaHgAs2(SeS2)2_relaxed.cif,0.999588,-1.835372804452524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBaHgAs2(SeS2)2_relaxed.cif,-1.0220747,CsBaHgAs2(SeS2)2,2.727272727272727,1.9582417480489105
MatterGen-mp20-base,Dy2CuSi3_relaxed.cif,-0.00057639554,-0.026601060337761,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2CuSi3_relaxed.cif,-0.70727146,Dy2CuSi3,6.0,4.242640687119285
MatterGen-mp20-base,Dy5C8I3_relaxed.cif,0.9984175,-1.455237837012584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5C8I3_relaxed.cif,-0.5748606,Dy5C8I3,2.375,2.1469455046647083
MatterGen-mp20-base,CoPt3_relaxed.cif,-0.0016274042,-5.2028648746865216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoPt3_relaxed.cif,-0.085123375,CoPt3,12.0,0.0
MatterGen-mp20-base,Dy2Ge7Ir3_relaxed.cif,-0.00043919683,-0.0391593590613161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Ge7Ir3_relaxed.cif,-0.610582,Dy2Ge7Ir3,5.25,1.5877132402714709
MatterGen-mp20-base,Er2In3Ni2_relaxed.cif,-0.0007872693,-1.078532019913244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2In3Ni2_relaxed.cif,-0.47796422,Er2In3Ni2,4.857142857142857,2.030381486221699
MatterGen-mp20-base,Cs2Sn2I7_relaxed.cif,1.0001589,-0.38784794253648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Sn2I7_relaxed.cif,-0.9630923,Cs2Sn2I7,2.090909090909091,1.2398346997259868
MatterGen-mp20-base,Dy2AlZn_relaxed.cif,-0.000793688,-8.31977973705276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2AlZn_relaxed.cif,-0.3572796,Dy2AlZn,8.0,0.0
MatterGen-mp20-base,DyIr_relaxed.cif,-0.0002467297,-8.47162307659116e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyIr_relaxed.cif,-0.8476572,DyIr,8.0,0.0
MatterGen-mp20-base,Dy2CN_relaxed.cif,0.0011200197,-4.57716199673095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2CN_relaxed.cif,-1.1427461,Dy2CN,6.0,0.0
MatterGen-mp20-base,Cs3Sb2_relaxed.cif,0.99894917,-7.27714333970287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Sb2_relaxed.cif,-0.5203576,Cs3Sb2,4.8,3.1240998703626617
MatterGen-mp20-base,Cr3Cu2O9_relaxed.cif,0.9868624,-0.231741917486195,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3Cu2O9_relaxed.cif,-1.5613191,Cr3Cu2O9,2.5714285714285716,1.5907898179514348
MatterGen-mp20-base,CsLi(HCl)2_relaxed.cif,0.9983015,-1.2995325485017497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLi(HCl)2_relaxed.cif,-1.5502708,CsLi(HCl)2,4.333333333333333,4.189935029992179
MatterGen-mp20-base,Er2CoTe4_relaxed.cif,0.00040741265,-0.6510771585770081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2CoTe4_relaxed.cif,-0.9987004,Er2CoTe4,6.571428571428571,3.619674131234265
MatterGen-mp20-base,Cs2PdI3Cl4_relaxed.cif,0.99900615,-2.3944138157059056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2PdI3Cl4_relaxed.cif,-1.1336911,Cs2PdI3Cl4,3.8,4.214261501141095
MatterGen-mp20-base,Cs2SbAuCl6_relaxed.cif,1.0012403,-0.9400689623128112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SbAuCl6_relaxed.cif,-1.6479441,Cs2SbAuCl6,3.8,4.354308211415448
MatterGen-mp20-base,Er2In4Pt3_relaxed.cif,1.25057995e-05,-0.0193377177510803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2In4Pt3_relaxed.cif,-0.8222604,Er2In4Pt3,6.444444444444445,1.892154040658489
MatterGen-mp20-base,CsLiMgO3_relaxed.cif,1.0009936,-1.6028291112711086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLiMgO3_relaxed.cif,-1.9918286,CsLiMgO3,4.333333333333333,2.6246692913372702
MatterGen-mp20-base,Cs2SbF6_relaxed.cif,1.0019125,-3.394897479349863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SbF6_relaxed.cif,-2.943259,Cs2SbF6,4.0,4.546060565661952
MatterGen-mp20-base,DyInGa2_relaxed.cif,-0.00052047893,-1.8681412583406216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyInGa2_relaxed.cif,-0.46621802,DyInGa2,8.0,0.0
MatterGen-mp20-base,CsRe2Cl6O_relaxed.cif,1.0007706,-0.2707229789629718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRe2Cl6O_relaxed.cif,-1.4546455,CsRe2Cl6O,2.2,1.98997487421324
MatterGen-mp20-base,DyMg2In_relaxed.cif,0.00017702207,-1.635484006978875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyMg2In_relaxed.cif,-0.20619884,DyMg2In,8.0,0.0
MatterGen-mp20-base,CsLaSe2_relaxed.cif,0.99771523,-6.8048744228267e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLaSe2_relaxed.cif,-1.9528357,CsLaSe2,4.5,1.5
MatterGen-mp20-base,Dy5Ni4_relaxed.cif,-0.0012155138,-5.4557055610153015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5Ni4_relaxed.cif,-0.40355438,Dy5Ni4,3.5555555555555554,2.1659542988464366
MatterGen-mp20-base,Cu3Sb4_relaxed.cif,-0.0007833317,-0.0984691617688163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3Sb4_relaxed.cif,-0.0477034,Cu3Sb4,4.428571428571429,0.7284313590846835
MatterGen-mp20-base,CrInSe2_relaxed.cif,-0.00022592023,-2.3998601805350552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrInSe2_relaxed.cif,-0.54651475,CrInSe2,3.0,1.0
MatterGen-mp20-base,CrNiS2_relaxed.cif,-0.002065204,-1.3658162775951048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrNiS2_relaxed.cif,-0.8744049,CrNiS2,6.0,0.0
MatterGen-mp20-base,Er(Ni2B)3_relaxed.cif,-0.0013197474,-0.0693500599939848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er(Ni2B)3_relaxed.cif,-0.42273661,Er(Ni2B)3,4.2,2.891366458960192
MatterGen-mp20-base,Dy2SnIr6_relaxed.cif,0.00017622113,-0.0384788257027149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2SnIr6_relaxed.cif,-0.6424266,Dy2SnIr6,7.444444444444445,2.7125679146074893
MatterGen-mp20-base,Cs2TbZn3(CuTe2)2_relaxed.cif,0.9980204,-0.0662010590482108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2TbZn3(CuTe2)2_relaxed.cif,-0.8229183,Cs2TbZn3(CuTe2)2,4.166666666666667,2.229848026709942
MatterGen-mp20-base,Dy4(BC)3_relaxed.cif,0.00040848926,-2.331942677446316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4(BC)3_relaxed.cif,-0.4417815,Dy4(BC)3,3.8,1.9390719429665317
MatterGen-mp20-base,CuNiPt2_relaxed.cif,-0.00096426904,-5.030303313673035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuNiPt2_relaxed.cif,-0.15381357,CuNiPt2,12.0,0.0
MatterGen-mp20-base,Dy3In4Pd3_relaxed.cif,-0.00061027333,-0.4117666953803309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3In4Pd3_relaxed.cif,-0.72568405,Dy3In4Pd3,4.9,2.118962010041709
MatterGen-mp20-base,Cs3Fe(CN2)4_relaxed.cif,1.001733,-0.5334206167595942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Fe(CN2)4_relaxed.cif,-0.41046345,Cs3Fe(CN2)4,2.5625,2.3175620272173947
MatterGen-mp20-base,DyZn2_relaxed.cif,-0.0016000047,-1.5011870338412387,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyZn2_relaxed.cif,-0.37886775,DyZn2,6.0,4.242640687119285
MatterGen-mp20-base,DyCuSb_relaxed.cif,0.00030814484,-4.5859593033484094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCuSb_relaxed.cif,-0.81558084,DyCuSb,4.333333333333333,1.247219128924647
MatterGen-mp20-base,Dy2(GaCo)3_relaxed.cif,-0.00075499713,-5.3231160628587736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2(GaCo)3_relaxed.cif,-0.4814982,Dy2(GaCo)3,5.25,1.920286436967152
MatterGen-mp20-base,Cs(CoO2)2_relaxed.cif,-0.00032124296,-2.1464826266320705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs(CoO2)2_relaxed.cif,-1.3662406,Cs(CoO2)2,4.571428571428571,1.9166296949998198
MatterGen-mp20-base,CrB2Mo_relaxed.cif,-0.00017975643,-0.0378807439008818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrB2Mo_relaxed.cif,-0.48399732,CrB2Mo,3.625,2.2325713874364688
MatterGen-mp20-base,CrW(OF)4_relaxed.cif,1.0001472,-1.3413621991939757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrW(OF)4_relaxed.cif,-2.1841438,CrW(OF)4,1.3,0.9000000000000001
MatterGen-mp20-base,Dy3Er(Al2Rh)2_relaxed.cif,-0.0006968826,-9.25192258311003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Er(Al2Rh)2_relaxed.cif,-0.72321045,Dy3Er(Al2Rh)2,5.5,4.05585995813465
MatterGen-mp20-base,CsBaS2_relaxed.cif,0.99930835,-1.226662917675884e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBaS2_relaxed.cif,-1.8294376,CsBaS2,4.5,1.5
MatterGen-mp20-base,Cs2InAg4S5_relaxed.cif,0.99947166,-0.074984248477955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2InAg4S5_relaxed.cif,-0.7633705,Cs2InAg4S5,3.6666666666666665,1.4337208778404378
MatterGen-mp20-base,Cs4Pd3F11_relaxed.cif,0.9998188,-0.0807945819156114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Pd3F11_relaxed.cif,-2.314045,Cs4Pd3F11,2.5555555555555554,2.0336672464136805
MatterGen-mp20-base,CoS2_relaxed.cif,0.0021279901,-2.2490446570077133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoS2_relaxed.cif,-0.64679575,CoS2,4.0,1.4142135623730951
MatterGen-mp20-base,Cu3(PO5)2_relaxed.cif,-0.0007629059,-2.1207555885394146e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3(PO5)2_relaxed.cif,-1.5811232,Cu3(PO5)2,2.4,1.624807680927192
MatterGen-mp20-base,Cu2Ge2Te3Se_relaxed.cif,0.00075734034,-0.2068828440709245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2Ge2Te3Se_relaxed.cif,-0.07861965,Cu2Ge2Te3Se,3.5,0.7071067811865476
MatterGen-mp20-base,Cr3O4_relaxed.cif,0.9995762,-0.2014770751730017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr3O4_relaxed.cif,-2.1470814,Cr3O4,4.571428571428571,0.9035079029052512
MatterGen-mp20-base,DyYBeIr_relaxed.cif,-0.0003886968,-0.830701385310881,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyYBeIr_relaxed.cif,-0.5032406,DyYBeIr,8.0,0.0
MatterGen-mp20-base,Cs2H2ICl2O11_relaxed.cif,0.9997699,-0.3995078452997105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2H2ICl2O11_relaxed.cif,-1.0821776,Cs2H2ICl2O11,1.8888888888888888,1.523478800089121
MatterGen-mp20-base,CsTl2As2O7_relaxed.cif,1.0001214,-4.252264676991105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTl2As2O7_relaxed.cif,-1.6035188,CsTl2As2O7,2.25,1.5343293866268306
MatterGen-mp20-base,DyGaSn2_relaxed.cif,-0.0002830699,-8.353024636670854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyGaSn2_relaxed.cif,-0.49648225,DyGaSn2,9.0,3.3166247903554
MatterGen-mp20-base,CrPdF5_relaxed.cif,0.0028557554,-2.2473539017026306e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrPdF5_relaxed.cif,-2.3586867,CrPdF5,2.857142857142857,1.456862718169367
MatterGen-mp20-base,Dy2Mg2Ga2Ni_relaxed.cif,-0.00100163,-0.0688557141503049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Mg2Ga2Ni_relaxed.cif,-0.46514118,Dy2Mg2Ga2Ni,4.0,2.2038926600773587
MatterGen-mp20-base,CsN2F7_relaxed.cif,0.99761903,-0.9303090853421904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsN2F7_relaxed.cif,-1.1285346,CsN2F7,1.8,1.077032961426901
MatterGen-mp20-base,Cu5O6_relaxed.cif,-0.0022635125,-3.043747223356164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu5O6_relaxed.cif,-0.9262078,Cu5O6,3.6363636363636362,0.7713892158398701
MatterGen-mp20-base,CsNi(SO4)2_relaxed.cif,0.9994036,-0.5355018678190685,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNi(SO4)2_relaxed.cif,-1.6741589,CsNi(SO4)2,1.5,0.7637626158259734
MatterGen-mp20-base,CsLiCl3_relaxed.cif,0.99828386,-0.1897284945571007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLiCl3_relaxed.cif,-2.054537,CsLiCl3,4.8,3.919183588453085
MatterGen-mp20-base,CrAg2SeS4_relaxed.cif,0.0010775849,-1.559912388162474,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrAg2SeS4_relaxed.cif,-0.5562179,CrAg2SeS4,3.375,1.2183492931011204
MatterGen-mp20-base,Cs4Li5I9_relaxed.cif,0.99684334,-0.095166187654225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Li5I9_relaxed.cif,-1.4327393,Cs4Li5I9,3.3333333333333335,1.3333333333333333
MatterGen-mp20-base,Dy3Y2Zr2TiO12_relaxed.cif,0.9995326,-0.0822448312114047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Y2Zr2TiO12_relaxed.cif,-3.712916,Dy3Y2Zr2TiO12,4.0,1.4142135623730951
MatterGen-mp20-base,DyGaCoRu_relaxed.cif,-0.00087276846,-3.6064469417868655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyGaCoRu_relaxed.cif,-0.3070107,DyGaCoRu,8.0,0.0
MatterGen-mp20-base,Cs2LiReCl6_relaxed.cif,1.0027169,-1.274125033429425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2LiReCl6_relaxed.cif,-1.7951974,Cs2LiReCl6,4.8,3.919183588453085
MatterGen-mp20-base,Dy3TeSe2_relaxed.cif,-0.0019754693,-0.8744300012524282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3TeSe2_relaxed.cif,-1.8357794,Dy3TeSe2,6.0,0.0
MatterGen-mp20-base,CsCO3_relaxed.cif,0.9989008,-0.1733061229099919,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCO3_relaxed.cif,-1.8719794,CsCO3,2.6,2.3323807579381204
MatterGen-mp20-base,Cs3Au5O8_relaxed.cif,0.99843323,-0.0212654221533744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Au5O8_relaxed.cif,-0.930195,Cs3Au5O8,2.4375,0.9333240326917549
MatterGen-mp20-base,Er2Al3Fe4_relaxed.cif,-0.00042560324,-0.0316691585903748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Al3Fe4_relaxed.cif,-0.36338,Er2Al3Fe4,7.333333333333333,2.309401076758503
MatterGen-mp20-base,Cu2Sb3Se7_relaxed.cif,0.99687004,-0.9681509271879876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2Sb3Se7_relaxed.cif,-0.22281604,Cu2Sb3Se7,3.4166666666666665,1.4409680388158819
MatterGen-mp20-base,Dy5Se4S5_relaxed.cif,0.99970853,-0.1009348840623524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5Se4S5_relaxed.cif,-2.1179106,Dy5Se4S5,3.7857142857142856,1.3190132366156706
MatterGen-mp20-base,Cs3MnO4_relaxed.cif,0.998909,-0.9490420312979356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3MnO4_relaxed.cif,-1.5845398,Cs3MnO4,3.0,1.7320508075688772
MatterGen-mp20-base,Cs3NdI6_relaxed.cif,0.998888,-1.1690744762531505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3NdI6_relaxed.cif,-1.654359,Cs3NdI6,4.2,4.354308211415448
MatterGen-mp20-base,Cs2SmPdF6_relaxed.cif,0.0062080175,-0.5865705579539431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SmPdF6_relaxed.cif,-3.2574153,Cs2SmPdF6,4.8,3.919183588453085
MatterGen-mp20-base,CsTl2F5_relaxed.cif,0.0021926984,-1.1284996338242648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTl2F5_relaxed.cif,-2.3420393,CsTl2F5,3.0,1.9364916731037085
MatterGen-mp20-base,CsTbPr2Te5As3_relaxed.cif,0.004116647,-0.0791507660380595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTbPr2Te5As3_relaxed.cif,-1.1628613,CsTbPr2Te5As3,3.9166666666666665,1.8008485654145259
MatterGen-mp20-base,DyHoPd2_relaxed.cif,-3.8690865e-05,-1.243608538685835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyHoPd2_relaxed.cif,-0.8946248,DyHoPd2,8.0,0.0
MatterGen-mp20-base,CsCaMgTiAgTe3Se2_relaxed.cif,0.9983839,-0.2774036640435166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCaMgTiAgTe3Se2_relaxed.cif,-1.261082,CsCaMgTiAgTe3Se2,3.1,2.1656407827707715
MatterGen-mp20-base,CuH2NCl2_relaxed.cif,0.9990766,-0.0461268546501602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuH2NCl2_relaxed.cif,-0.6576268,CuH2NCl2,1.4166666666666667,0.7592027982620249
MatterGen-mp20-base,CrI3_relaxed.cif,0.0030677281,-0.0273253941397282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrI3_relaxed.cif,-0.6077944,CrI3,3.0,1.8708286933869707
MatterGen-mp20-base,Cs4Te7Se_relaxed.cif,0.99827766,-0.016524182262903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4Te7Se_relaxed.cif,-0.6070974,Cs4Te7Se,4.0,3.559026084010437
MatterGen-mp20-base,Dy13Ir5_relaxed.cif,-0.00065324455,-0.1073422109188993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy13Ir5_relaxed.cif,-0.629197,Dy13Ir5,3.6666666666666665,1.8257418583505538
MatterGen-mp20-base,Dy2Y3(TeAs)3_relaxed.cif,-0.0024977177,-0.1460840443264695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Y3(TeAs)3_relaxed.cif,-1.6100338,Dy2Y3(TeAs)3,5.181818181818182,1.3360853142453697
MatterGen-mp20-base,DyHfO4_relaxed.cif,0.99892306,-2.7286952721740074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyHfO4_relaxed.cif,-3.6236746,DyHfO4,3.3333333333333335,2.6874192494328497
MatterGen-mp20-base,Cs3NbZnS5_relaxed.cif,0.9987755,-0.0521337951429242,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3NbZnS5_relaxed.cif,-1.4114064,Cs3NbZnS5,2.5,1.9621416870348585
MatterGen-mp20-base,CsK3Na2Sn_relaxed.cif,-0.0031234175,-0.0402872655137777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsK3Na2Sn_relaxed.cif,-0.035741776,CsK3Na2Sn,4.285714285714286,2.312344865176949
MatterGen-mp20-base,CsClF5_relaxed.cif,0.9999534,-0.2980961373132041,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsClF5_relaxed.cif,-1.6597247,CsClF5,2.7142857142857144,3.1493439550069438
MatterGen-mp20-base,Cs4CaI5_relaxed.cif,0.9991473,-0.4074567839879331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4CaI5_relaxed.cif,-1.6550795,Cs4CaI5,2.6,1.4966629547095767
MatterGen-mp20-base,CsTi(AgS)8_relaxed.cif,1.0007967,-0.4239136710406391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTi(AgS)8_relaxed.cif,-0.6099926,CsTi(AgS)8,3.2222222222222223,1.0304020550550783
MatterGen-mp20-base,Cu2Pb_relaxed.cif,-0.00052708015,-1.5369821567216893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2Pb_relaxed.cif,0.124144465,Cu2Pb,6.333333333333333,0.4714045207910317
MatterGen-mp20-base,DyHfRu2_relaxed.cif,-0.0007776432,-7.7031396754778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyHfRu2_relaxed.cif,-0.5844947,DyHfRu2,8.0,0.0
MatterGen-mp20-base,Cu4Sn_relaxed.cif,0.00025673956,-4.6411734537816026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu4Sn_relaxed.cif,0.02616246,Cu4Sn,10.2,1.8601075237738274
MatterGen-mp20-base,Dy2Si3Ni_relaxed.cif,-0.0009520054,-8.9210362899396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Si3Ni_relaxed.cif,-0.8342465,Dy2Si3Ni,6.0,4.242640687119285
MatterGen-mp20-base,Cs2Ti(CuS2)2_relaxed.cif,1.0010283,-0.0258530708050564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Ti(CuS2)2_relaxed.cif,-1.2628249,Cs2Ti(CuS2)2,4.444444444444445,1.9499920860871383
MatterGen-mp20-base,Dy2As2PPt7_relaxed.cif,-0.0013585351,-0.4004310090158573,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2As2PPt7_relaxed.cif,-0.85090446,Dy2As2PPt7,4.25,3.8106211217245587
MatterGen-mp20-base,Cr2B3_relaxed.cif,-0.0013575889,-2.202028653350585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2B3_relaxed.cif,-0.50966644,Cr2B3,5.4,2.3748684174075834
MatterGen-mp20-base,Cs2AlTlBr6_relaxed.cif,0.99948084,-0.3299455228189746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2AlTlBr6_relaxed.cif,-1.7369456,Cs2AlTlBr6,4.2,4.354308211415448
MatterGen-mp20-base,CrF_relaxed.cif,0.25486198,-0.8802723185124944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrF_relaxed.cif,-1.702713,CrF,2.0,0.0
MatterGen-mp20-base,CsZn2CdAs2S_relaxed.cif,0.99984086,-0.2681094425814428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsZn2CdAs2S_relaxed.cif,-0.58455986,CsZn2CdAs2S,3.7142857142857144,1.3850513878332367
MatterGen-mp20-base,CoSn9Pt2_relaxed.cif,0.0010484122,-0.50135731476693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CoSn9Pt2_relaxed.cif,-0.2958848,CoSn9Pt2,3.25,1.6393596310755
MatterGen-mp20-base,CrNiOF5_relaxed.cif,1.0015904,-0.3702605689139917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrNiOF5_relaxed.cif,-2.1010866,CrNiOF5,1.75,0.6614378277661477
MatterGen-mp20-base,CsTe7Mo4_relaxed.cif,0.28611162,-2.568671626005896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTe7Mo4_relaxed.cif,-0.44144055,CsTe7Mo4,5.0,2.5495097567963922
MatterGen-mp20-base,Er2Fe4AsPBr2_relaxed.cif,-0.0018021427,-0.6281847243327011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Fe4AsPBr2_relaxed.cif,-0.9626,Er2Fe4AsPBr2,4.8,2.4
MatterGen-mp20-base,Er2In7Co_relaxed.cif,-0.00044237822,-0.0424838574489577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2In7Co_relaxed.cif,-0.30393243,Er2In7Co,5.2,3.709447398198282
MatterGen-mp20-base,DyTmZn2_relaxed.cif,-0.001063846,-1.0069348319494118e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyTmZn2_relaxed.cif,-0.33590546,DyTmZn2,8.0,0.0
MatterGen-mp20-base,CsAlTlCr2O7_relaxed.cif,0.9992322,-2.639864128097201,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsAlTlCr2O7_relaxed.cif,-2.078801,CsAlTlCr2O7,2.5,1.4433756729740645
MatterGen-mp20-base,Cu7S2I3_relaxed.cif,1.0017034,-0.3915172117397698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu7S2I3_relaxed.cif,-0.36186984,Cu7S2I3,3.6666666666666665,2.0138409955990957
MatterGen-mp20-base,Cu3WO6_relaxed.cif,0.0006571673,-0.1294791354231496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3WO6_relaxed.cif,-1.3854555,Cu3WO6,3.0,0.6324555320336759
MatterGen-mp20-base,Cs4TlBrF5_relaxed.cif,0.9995127,-2.893458289874042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4TlBrF5_relaxed.cif,-2.5609262,Cs4TlBrF5,2.4545454545454546,1.7248787237282068
MatterGen-mp20-base,Cr2TeAsSe2_relaxed.cif,8.968264e-05,-1.228159030663735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2TeAsSe2_relaxed.cif,-0.46089217,Cr2TeAsSe2,4.0,1.4142135623730951
MatterGen-mp20-base,Cs2NaInCl6_relaxed.cif,0.997596,-8.508932575141955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2NaInCl6_relaxed.cif,-2.017452,Cs2NaInCl6,4.2,4.354308211415448
MatterGen-mp20-base,CsPr4NdSe7_relaxed.cif,0.9993708,-0.0364124364461145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPr4NdSe7_relaxed.cif,-2.1320992,CsPr4NdSe7,5.0,1.1094003924504583
MatterGen-mp20-base,Cs2RbNa_relaxed.cif,0.001955893,-9.850228404147537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2RbNa_relaxed.cif,0.11664656,Cs2RbNa,12.0,0.0
MatterGen-mp20-base,CsAuBr2_relaxed.cif,0.9990225,-0.1547725988836432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsAuBr2_relaxed.cif,-1.2546,CsAuBr2,3.0,2.9154759474226504
MatterGen-mp20-base,Cs2TbCl6_relaxed.cif,0.22159746,-0.6035411692438314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2TbCl6_relaxed.cif,-2.5446506,Cs2TbCl6,4.0,4.546060565661952
MatterGen-mp20-base,Dy2Cu2Sn_relaxed.cif,0.0003594607,-0.0203332931330153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Cu2Sn_relaxed.cif,-0.44497406,Dy2Cu2Sn,4.4,3.2619012860600183
MatterGen-mp20-base,Dy2Fe4SnGe11_relaxed.cif,-0.0012691058,-0.0140791212180716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Fe4SnGe11_relaxed.cif,-0.29771686,Dy2Fe4SnGe11,3.7222222222222223,2.6416652062152757
MatterGen-mp20-base,Cs2Cu(PO3)3_relaxed.cif,0.99899864,-1.0594433698732229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Cu(PO3)3_relaxed.cif,-2.4599745,Cs2Cu(PO3)3,2.1333333333333333,1.4079141387961915
MatterGen-mp20-base,Cu2PSe4_relaxed.cif,0.0001764819,-0.0299626229136166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2PSe4_relaxed.cif,-0.22531566,Cu2PSe4,3.4285714285714284,0.49487165930539345
MatterGen-mp20-base,CuRhF6_relaxed.cif,-0.003300719,-1.143394318533004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuRhF6_relaxed.cif,-1.8086603,CuRhF6,2.5,1.5811388300841898
MatterGen-mp20-base,Cs3K2(CN2)3_relaxed.cif,1.0015239,-5.537733533234753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3K2(CN2)3_relaxed.cif,-0.60494757,Cs3K2(CN2)3,3.142857142857143,2.4743582965269675
MatterGen-mp20-base,Cs2Na2SmCl6_relaxed.cif,0.99980986,-0.7818285294053465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2Na2SmCl6_relaxed.cif,-2.3615055,Cs2Na2SmCl6,4.0,1.9069251784911847
MatterGen-mp20-base,Cs2NaNi2AgF12_relaxed.cif,1.0013936,-0.2851588543253908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2NaNi2AgF12_relaxed.cif,-2.2047393,Cs2NaNi2AgF12,2.4444444444444446,1.8019194155807616
MatterGen-mp20-base,Cs2SnI3F2_relaxed.cif,1.0008463,-1.273969740738439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SnI3F2_relaxed.cif,-1.960607,Cs2SnI3F2,1.625,0.8569568250501305
MatterGen-mp20-base,CuPtO4_relaxed.cif,-0.00067093596,-2.0855695651599535e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuPtO4_relaxed.cif,-0.8332319,CuPtO4,3.3333333333333335,1.3743685418725535
MatterGen-mp20-base,Cs3(BiO2)5_relaxed.cif,1.0011349,-0.4055241628578108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3(BiO2)5_relaxed.cif,-1.6492994,Cs3(BiO2)5,2.5,1.2133516482134197
MatterGen-mp20-base,Cs2GaI6_relaxed.cif,0.99903214,-5.592450071086912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2GaI6_relaxed.cif,-1.1863627,Cs2GaI6,4.0,4.546060565661952
MatterGen-mp20-base,Cu3Sb(OF)3_relaxed.cif,0.9936148,-0.1797621870233445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3Sb(OF)3_relaxed.cif,-1.6472155,Cu3Sb(OF)3,2.5,1.4317821063276353
MatterGen-mp20-base,CsCuSe2I6BrO_relaxed.cif,0.9973999,-0.1019744675693776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCuSe2I6BrO_relaxed.cif,-0.75778806,CsCuSe2I6BrO,1.6666666666666667,1.4337208778404376
MatterGen-mp20-base,Dy2Ni2Ge5_relaxed.cif,-0.00074389577,-0.0647868461147599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Ni2Ge5_relaxed.cif,-0.61254203,Dy2Ni2Ge5,5.777777777777778,3.083208205669246
MatterGen-mp20-base,Cu3H(SeO3)4_relaxed.cif,1.0000789,-0.4690894272838671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3H(SeO3)4_relaxed.cif,-1.1036589,Cu3H(SeO3)4,2.25,1.0428326807307104
MatterGen-mp20-base,Cs3TaAg(TeS)2_relaxed.cif,1.0013654,-0.1566726641402682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3TaAg(TeS)2_relaxed.cif,-1.1230109,Cs3TaAg(TeS)2,1.5555555555555556,0.4969039949999533
MatterGen-mp20-base,CsRb4I5_relaxed.cif,0.9957005,-7.985641296328206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRb4I5_relaxed.cif,-1.5063508,CsRb4I5,8.0,0.0
MatterGen-mp20-base,Cs6Hg2I_relaxed.cif,0.9970921,-9.194321280114081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs6Hg2I_relaxed.cif,-0.5340251,Cs6Hg2I,2.888888888888889,1.3698697784375504
MatterGen-mp20-base,CsPdF6_relaxed.cif,1.0007764,-0.4851138886903287,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPdF6_relaxed.cif,-2.0085206,CsPdF6,3.0,3.774917217635375
MatterGen-mp20-base,CsEr3O4_relaxed.cif,-0.00026673079,-1.888771803550314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsEr3O4_relaxed.cif,-3.48362,CsEr3O4,3.5,1.9364916731037085
MatterGen-mp20-base,DyCu5Si3_relaxed.cif,1.013279e-06,-0.8189437615008565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCu5Si3_relaxed.cif,-0.33064613,DyCu5Si3,6.888888888888889,3.5101264442069584
MatterGen-mp20-base,CuH5O4_relaxed.cif,0.0005133748,-8.568938283376347e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuH5O4_relaxed.cif,-1.2127867,CuH5O4,1.6,1.4966629547095764
MatterGen-mp20-base,DyMn5GaSiSn3Ge_relaxed.cif,-0.00076651573,-0.0311050583994604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyMn5GaSiSn3Ge_relaxed.cif,-0.18115373,DyMn5GaSiSn3Ge,6.083333333333333,2.4986107250941583
MatterGen-mp20-base,Cs4ZrPtI14_relaxed.cif,0.99947286,-0.1428624046133558,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs4ZrPtI14_relaxed.cif,-1.1684889,Cs4ZrPtI14,2.45,2.178875856950093
MatterGen-mp20-base,CsPbO3_relaxed.cif,0.0019736253,-2.699102166557973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsPbO3_relaxed.cif,-1.2378107,CsPbO3,4.8,3.919183588453085
MatterGen-mp20-base,CsVF5_relaxed.cif,1.0014246,-0.5730922183062688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsVF5_relaxed.cif,-3.1313567,CsVF5,2.5714285714285716,2.194613070819602
MatterGen-mp20-base,Dy4NiSn4_relaxed.cif,0.0002462119,-1.235451185475238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4NiSn4_relaxed.cif,-0.69271207,Dy4NiSn4,4.666666666666667,2.6246692913372702
MatterGen-mp20-base,Cs2RbInBr6_relaxed.cif,0.99860656,-0.3002542417184863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2RbInBr6_relaxed.cif,-1.7687919,Cs2RbInBr6,3.0,2.449489742783178
MatterGen-mp20-base,CsBe5N5O_relaxed.cif,0.9991348,-0.2039077900204663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBe5N5O_relaxed.cif,-1.1358463,CsBe5N5O,2.4166666666666665,0.759202798262025
MatterGen-mp20-base,Cs2NbCl7_relaxed.cif,0.9996946,-0.2866534849522693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2NbCl7_relaxed.cif,-1.9582281,Cs2NbCl7,1.8,1.661324772583615
MatterGen-mp20-base,Cs6Hf2O7_relaxed.cif,0.9997251,-0.0915082585987112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs6Hf2O7_relaxed.cif,-2.5314245,Cs6Hf2O7,2.533333333333333,1.4544949486180951
MatterGen-mp20-base,CsCrO_relaxed.cif,0.009985544,-7.714315368743447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCrO_relaxed.cif,-0.9606763,CsCrO,8.0,7.0710678118654755
MatterGen-mp20-base,CsRbBe2Zn2HF11_relaxed.cif,1.0008856,-0.6268567931680827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRbBe2Zn2HF11_relaxed.cif,-2.976756,CsRbBe2Zn2HF11,2.1666666666666665,1.5723301886761007
MatterGen-mp20-base,CrCu(TeO4)2_relaxed.cif,0.0017538443,-1.1090967314784017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrCu(TeO4)2_relaxed.cif,-1.5239347,CrCu(TeO4)2,4.0,1.4142135623730951
MatterGen-mp20-base,Cs2LiAsH7O9_relaxed.cif,0.99938536,-0.2257328189926047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2LiAsH7O9_relaxed.cif,-1.5520233,Cs2LiAsH7O9,2.05,1.8020821290940099
MatterGen-mp20-base,CsCe2IF6_relaxed.cif,0.9999869,-1.1763565401015605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCe2IF6_relaxed.cif,-3.73629,CsCe2IF6,5.8,2.2715633383201097
MatterGen-mp20-base,Er2FeGe5_relaxed.cif,-0.00077411905,-0.0517013998381956,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2FeGe5_relaxed.cif,-0.54188615,Er2FeGe5,4.5,2.1213203435596424
MatterGen-mp20-base,Dy3Zn2Ge2Cl_relaxed.cif,-0.0009635389,-1.8061161233727967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy3Zn2Ge2Cl_relaxed.cif,-0.97967935,Dy3Zn2Ge2Cl,6.0,3.3541019662496847
MatterGen-mp20-base,Dy2FeO4_relaxed.cif,0.9991152,-1.3893293794857429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2FeO4_relaxed.cif,-3.205446,Dy2FeO4,3.857142857142857,0.6388765649999398
MatterGen-mp20-base,CuOF_relaxed.cif,-0.0033174865,-1.627051471029491e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuOF_relaxed.cif,-1.2702689,CuOF,4.0,1.632993161855452
MatterGen-mp20-base,CsLiH3_relaxed.cif,0.022456529,-6.191895514179714,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLiH3_relaxed.cif,-0.4060905,CsLiH3,4.8,3.919183588453085
MatterGen-mp20-base,CsRb(IO3)2_relaxed.cif,0.99877954,-0.7844011848007755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsRb(IO3)2_relaxed.cif,-1.42767,CsRb(IO3)2,3.3,3.74299345444258
MatterGen-mp20-base,CuNiSnS4_relaxed.cif,1.0044485,-0.0301526108303555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuNiSnS4_relaxed.cif,-0.64470184,CuNiSnS4,3.142857142857143,1.6413036132965795
MatterGen-mp20-base,Dy2(AlCo)5_relaxed.cif,-0.00046278164,-0.7042946869271478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2(AlCo)5_relaxed.cif,-0.46929803,Dy2(AlCo)5,5.583333333333333,3.174332825790152
MatterGen-mp20-base,CsBiClF5_relaxed.cif,1.0016102,-0.2289419295831543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBiClF5_relaxed.cif,-2.3569207,CsBiClF5,2.125,1.964529205687714
MatterGen-mp20-base,Cu2As2Se5_relaxed.cif,0.0015606321,-0.2062146653601871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2As2Se5_relaxed.cif,-0.22087196,Cu2As2Se5,3.3333333333333335,0.816496580927726
MatterGen-mp20-base,Dy2Ga4Co3_relaxed.cif,-0.0006209798,-0.0337369471042235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Ga4Co3_relaxed.cif,-0.47841495,Dy2Ga4Co3,6.333333333333333,3.197221015541813
MatterGen-mp20-base,Cs3Ba_relaxed.cif,-0.0035860837,-0.079315397324899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Ba_relaxed.cif,-0.12589139,Cs3Ba,8.0,0.0
MatterGen-mp20-base,Cu3HgO4_relaxed.cif,-0.0029150918,-1.0736109285827843e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3HgO4_relaxed.cif,-0.8408905,Cu3HgO4,3.5,0.5
MatterGen-mp20-base,Cu3SnTeSeS2_relaxed.cif,1.0020856,-1.0635666547069125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3SnTeSeS2_relaxed.cif,-0.5154948,Cu3SnTeSeS2,3.5,0.5
MatterGen-mp20-base,Cs2P2HO7_relaxed.cif,1.0010095,-0.802401411887439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2P2HO7_relaxed.cif,-2.535816,Cs2P2HO7,2.4166666666666665,1.7539637649874324
MatterGen-mp20-base,DyLuCu2_relaxed.cif,-0.0007622689,-4.175519208314485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyLuCu2_relaxed.cif,-0.2568402,DyLuCu2,8.0,0.0
MatterGen-mp20-base,Dy5Ga4Ni7_relaxed.cif,-0.001287803,-9.29141967776801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy5Ga4Ni7_relaxed.cif,-0.5893354,Dy5Ga4Ni7,5.875,1.653594569415369
MatterGen-mp20-base,CrGa2CoO6_relaxed.cif,0.0046204254,-0.1765539244554035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CrGa2CoO6_relaxed.cif,-2.0455024,CrGa2CoO6,4.0,1.0954451150103321
MatterGen-mp20-base,Cs5In3Br10_relaxed.cif,0.9989444,-0.0666082924106258,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5In3Br10_relaxed.cif,-1.6749104,Cs5In3Br10,2.2222222222222223,1.4358719981466763
MatterGen-mp20-base,Cs3Cu2Cl7_relaxed.cif,1.001072,-0.4771588431485485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3Cu2Cl7_relaxed.cif,-1.6275601,Cs3Cu2Cl7,3.0833333333333335,2.75252409415229
MatterGen-mp20-base,Er2Al2Pd5_relaxed.cif,-0.00011334568,-1.2426940083639753,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Al2Pd5_relaxed.cif,-0.92533433,Er2Al2Pd5,4.333333333333333,1.8257418583505536
MatterGen-mp20-base,DyPt3_relaxed.cif,-0.0006945841,-9.032116127374218e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyPt3_relaxed.cif,-1.0170112,DyPt3,12.0,0.0
MatterGen-mp20-base,Cr10SiB9_relaxed.cif,-0.0008656867,-1.989222790208407e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr10SiB9_relaxed.cif,-0.42650002,Cr10SiB9,4.2,2.420743687382041
MatterGen-mp20-base,Dy2Mo2N5O3_relaxed.cif,0.99854755,-0.3907373169807894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2Mo2N5O3_relaxed.cif,-1.6654636,Dy2Mo2N5O3,1.8333333333333333,1.3437096247164249
MatterGen-mp20-base,CuRh_relaxed.cif,0.00023748353,-6.941398239758955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuRh_relaxed.cif,-0.0032954216,CuRh,12.0,0.0
MatterGen-mp20-base,CsLaNiH6O7_relaxed.cif,0.9988507,-1.5436973231489772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsLaNiH6O7_relaxed.cif,-1.7375634,CsLaNiH6O7,1.875,1.6909686573085854
MatterGen-mp20-base,CuIrF6_relaxed.cif,-0.0015379563,-1.4938889649297009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuIrF6_relaxed.cif,-1.8432156,CuIrF6,3.0,1.7320508075688772
MatterGen-mp20-base,Cs5Pd2Se5_relaxed.cif,0.9986285,-6.455812412077115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5Pd2Se5_relaxed.cif,-1.0632758,Cs5Pd2Se5,3.6666666666666665,2.0138409955990952
MatterGen-mp20-base,CuPd7_relaxed.cif,-0.00031059608,-1.245512265782648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuPd7_relaxed.cif,-0.06063804,CuPd7,12.0,0.0
MatterGen-mp20-base,Er2CdAg_relaxed.cif,-0.0004446134,1.0400373216066793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2CdAg_relaxed.cif,-0.33031785,Er2CdAg,8.0,0.0
MatterGen-mp20-base,Cr2Co3As4_relaxed.cif,-0.0008140579,-1.8167573507908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2Co3As4_relaxed.cif,-0.27628985,Cr2Co3As4,5.888888888888889,2.3306863292670035
MatterGen-mp20-base,DyHoErMn5Al3F_relaxed.cif,-0.0016084835,-1.901047645229952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyHoErMn5Al3F_relaxed.cif,-0.5099602,DyHoErMn5Al3F,4.5,2.4324199198877374
MatterGen-mp20-base,Cu2SnO3_relaxed.cif,0.0023941994,-1.882697778403788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2SnO3_relaxed.cif,-1.1913495,Cu2SnO3,3.0,1.4142135623730951
MatterGen-mp20-base,CsBa4Pb5N2_relaxed.cif,0.0028165393,-0.9797684191171592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBa4Pb5N2_relaxed.cif,-0.52633613,CsBa4Pb5N2,2.5833333333333335,1.9773017529507788
MatterGen-mp20-base,Dy4Cd2Ge5_relaxed.cif,-0.00097129494,-0.7848822993513644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4Cd2Ge5_relaxed.cif,-0.62667483,Dy4Cd2Ge5,3.1818181818181817,1.945539505366609
MatterGen-mp20-base,Cu3SnSe6_relaxed.cif,0.0030012727,-0.0502016960945815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3SnSe6_relaxed.cif,-0.21158299,Cu3SnSe6,3.3,0.6403124237432849
MatterGen-mp20-base,Dy2AlSi5_relaxed.cif,0.00030897558,-0.0640105588878185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2AlSi5_relaxed.cif,-0.24226493,Dy2AlSi5,5.375,2.595067436503337
MatterGen-mp20-base,Dy2TmGa11Pt_relaxed.cif,-0.0005489886,-0.0012204238857689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy2TmGa11Pt_relaxed.cif,-0.5293613,Dy2TmGa11Pt,5.333333333333333,2.8674417556808756
MatterGen-mp20-base,Er2CdGa_relaxed.cif,-0.0011935532,-5.748446026827389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2CdGa_relaxed.cif,-0.45735854,Er2CdGa,8.0,0.0
MatterGen-mp20-base,CsNdSe2_relaxed.cif,0.9988675,-0.04186388424527,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsNdSe2_relaxed.cif,-1.8968014,CsNdSe2,4.125,2.0879116360612584
MatterGen-mp20-base,Cu3H2(SeO4)3_relaxed.cif,0.00045091286,-0.1272495216507359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3H2(SeO4)3_relaxed.cif,-1.0786664,Cu3H2(SeO4)3,2.05,1.16081867662439
MatterGen-mp20-base,DyCu2Au5_relaxed.cif,0.000144016,-0.8483724900231138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DyCu2Au5_relaxed.cif,-0.37400573,DyCu2Au5,9.625,1.4086784586980805
MatterGen-mp20-base,Cs3SnCl6_relaxed.cif,1.0107162,-2.4583848858109985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs3SnCl6_relaxed.cif,-1.9170024,Cs3SnCl6,4.2,4.354308211415448
MatterGen-mp20-base,Dy7Y_relaxed.cif,-0.0009054579,-0.444215837858169,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy7Y_relaxed.cif,0.022794738,Dy7Y,12.0,0.0
MatterGen-mp20-base,CsTl_relaxed.cif,0.0014787279,-0.1061503964567369,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsTl_relaxed.cif,-0.053291634,CsTl,4.5,2.5
MatterGen-mp20-base,Dy4YEr3O12_relaxed.cif,0.99995494,-0.0551346981369802,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Dy4YEr3O12_relaxed.cif,-4.0337334,Dy4YEr3O12,4.8,0.9797958971132713
MatterGen-mp20-base,Cs2TmCl6_relaxed.cif,0.99942863,-0.4464310312889414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2TmCl6_relaxed.cif,-2.5707083,Cs2TmCl6,4.0,4.546060565661952
MatterGen-mp20-base,Cu2Sn3Pd4_relaxed.cif,0.00024683028,-0.0374341081771509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu2Sn3Pd4_relaxed.cif,-0.39166617,Cu2Sn3Pd4,9.666666666666666,1.5634719199411433
MatterGen-mp20-base,CsCeTe2Mo3S5_relaxed.cif,-0.06351373,-0.0748945371615517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsCeTe2Mo3S5_relaxed.cif,-1.2130429,CsCeTe2Mo3S5,4.5,2.598076211353316
MatterGen-mp20-base,Er2Cr4Ge5O_relaxed.cif,-0.0010036863,-1.4299689555981026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Er2Cr4Ge5O_relaxed.cif,-0.4851445,Er2Cr4Ge5O,3.5,2.3979157616563596
MatterGen-mp20-base,Cs2KPdCl6_relaxed.cif,0.17455414,-0.7652917962713346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2KPdCl6_relaxed.cif,-1.7788934,Cs2KPdCl6,4.0,4.312771730569565
MatterGen-mp20-base,Cs2KLuCl6_relaxed.cif,0.9999168,-0.9701289152983024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2KLuCl6_relaxed.cif,-2.5554826,Cs2KLuCl6,4.2,4.354308211415448
MatterGen-mp20-base,Cs2SmEuCl6_relaxed.cif,0.9941031,-0.3907188019955894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2SmEuCl6_relaxed.cif,-2.5801902,Cs2SmEuCl6,4.8,3.919183588453085
MatterGen-mp20-base,Cr2CoAsO8_relaxed.cif,0.0019947886,-0.1124606904803477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cr2CoAsO8_relaxed.cif,-1.686062,Cr2CoAsO8,4.0,1.4142135623730951
MatterGen-mp20-base,CsEr6(Se2O)3_relaxed.cif,0.99990356,-0.1450732340461274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsEr6(Se2O)3_relaxed.cif,-2.621904,CsEr6(Se2O)3,2.9375,1.1439378261076953
MatterGen-mp20-base,CsBaSr2CeI2(BrN)2_relaxed.cif,0.99856114,-0.783853031323637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CsBaSr2CeI2(BrN)2_relaxed.cif,-1.6247796,CsBaSr2CeI2(BrN)2,3.0,1.348399724926484
MatterGen-mp20-base,Cs5As2H2O9_relaxed.cif,0.999688,-0.4217422680023839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs5As2H2O9_relaxed.cif,-1.8866309,Cs5As2H2O9,2.5,1.8333333333333333
MatterGen-mp20-base,DySiRh3_relaxed.cif,-0.0003090948,-0.0283013451856145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DySiRh3_relaxed.cif,-0.8949654,DySiRh3,5.2,5.5641710972974225
MatterGen-mp20-base,DySi5W2_relaxed.cif,0.00089153275,-1.4497042159899551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/DySi5W2_relaxed.cif,-0.3985523,DySi5W2,7.25,2.277608394786075
MatterGen-mp20-base,CuSiRh_relaxed.cif,0.0004056655,-1.565239222531129,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuSiRh_relaxed.cif,-0.4892841,CuSiRh,5.333333333333333,1.247219128924647
MatterGen-mp20-base,Cs2CrF6_relaxed.cif,-0.0005216524,-1.740391589136669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cs2CrF6_relaxed.cif,-2.9339976,Cs2CrF6,4.0,4.546060565661952
MatterGen-mp20-base,Cu3P2_relaxed.cif,-0.00017302483,-1.2964923905973148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/Cu3P2_relaxed.cif,0.0011232495,Cu3P2,5.6,0.48989794855663565
MatterGen-mp20-base,CuBiAs2_relaxed.cif,0.00093902275,-0.6758132622013059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part2/CuBiAs2_relaxed.cif,0.08466998,CuBiAs2,4.0,1.7320508075688772
MatterGen-mp20-base,KRb(CuCl3)2_relaxed.cif,1.0024736,-1.536853224494773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb(CuCl3)2_relaxed.cif,-1.4620259,KRb(CuCl3)2,3.4,3.0397368307141326
MatterGen-mp20-base,K5B2As5_relaxed.cif,0.9985193,-0.3475040621785303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5B2As5_relaxed.cif,-0.4622784,K5B2As5,2.0833333333333335,1.6051133570215184
MatterGen-mp20-base,K2BeRhF6_relaxed.cif,0.9983995,-1.3861875297420767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2BeRhF6_relaxed.cif,-2.7956207,K2BeRhF6,3.0,2.756809750418044
MatterGen-mp20-base,KH3Pd_relaxed.cif,-0.002326101,-2.4637811354375323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KH3Pd_relaxed.cif,-0.28955358,KH3Pd,4.8,3.919183588453085
MatterGen-mp20-base,K3La2Dy2O8_relaxed.cif,1.0002275,-0.2025879613296788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3La2Dy2O8_relaxed.cif,-3.0278902,K3La2Dy2O8,3.0,1.1547005383792515
MatterGen-mp20-base,HoBiTe3PbSe_relaxed.cif,0.9984373,-0.5562618080598023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoBiTe3PbSe_relaxed.cif,-0.9968083,HoBiTe3PbSe,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,K3Na3S3O11_relaxed.cif,0.9995793,-0.7390748664166601,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Na3S3O11_relaxed.cif,-2.2771466,K3Na3S3O11,2.45,1.6575584454250776
MatterGen-mp20-base,K4HO4_relaxed.cif,0.00039017573,-0.1093552111220868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4HO4_relaxed.cif,-1.1308577,K4HO4,3.4444444444444446,1.892154040658489
MatterGen-mp20-base,HoMg2In_relaxed.cif,0.00016340241,-1.6029537628776525,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMg2In_relaxed.cif,-0.19584931,HoMg2In,8.0,0.0
MatterGen-mp20-base,Ho2SiNi_relaxed.cif,-0.0013739392,-1.6291155051424326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2SiNi_relaxed.cif,-0.6824262,Ho2SiNi,4.5,2.5
MatterGen-mp20-base,K2Eu2Nb3O11_relaxed.cif,-0.00015715137,-0.7749518154971079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Eu2Nb3O11_relaxed.cif,-2.9952166,K2Eu2Nb3O11,2.3333333333333335,1.5634719199411433
MatterGen-mp20-base,KBi2F15_relaxed.cif,1.0025519,-0.1170866902304343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBi2F15_relaxed.cif,-1.9384226,KBi2F15,1.9444444444444444,1.715038782270348
MatterGen-mp20-base,KMoCl3_relaxed.cif,1.0024129,-1.5277441767003074e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMoCl3_relaxed.cif,-1.5006559,KMoCl3,4.0,2.5298221281347035
MatterGen-mp20-base,KAg5_relaxed.cif,-0.0001362674,-6.081998498001497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAg5_relaxed.cif,0.003033772,KAg5,7.0,1.0
MatterGen-mp20-base,KCoCl3_relaxed.cif,0.001575429,-1.5681277395205724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCoCl3_relaxed.cif,-1.5390197,KCoCl3,4.8,3.919183588453085
MatterGen-mp20-base,Ho2Ga6Co11_relaxed.cif,-0.0008540079,-0.6747487576378447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Ga6Co11_relaxed.cif,-0.26764783,Ho2Ga6Co11,5.947368421052632,2.139200150831745
MatterGen-mp20-base,KSb3(OF6)2_relaxed.cif,1.0020461,-0.4369261374392231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSb3(OF6)2_relaxed.cif,-2.590598,KSb3(OF6)2,2.0555555555555554,1.7150387822703481
MatterGen-mp20-base,InO_relaxed.cif,0.00018078089,-1.865500248530756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InO_relaxed.cif,-1.6568706,InO,3.75,1.299038105676658
MatterGen-mp20-base,In2Fe3BiO10_relaxed.cif,0.9998834,-0.1750488882251756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2Fe3BiO10_relaxed.cif,-1.6132061,In2Fe3BiO10,2.875,1.1110243021644486
MatterGen-mp20-base,IrF7_relaxed.cif,1.0018685,-0.40959491802042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/IrF7_relaxed.cif,-1.6565342,IrF7,1.75,1.984313483298443
MatterGen-mp20-base,K4NaZn2As3_relaxed.cif,0.9954449,-0.1981480264079231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4NaZn2As3_relaxed.cif,-0.46337646,K4NaZn2As3,4.1,1.8681541692269403
MatterGen-mp20-base,Ho2Ga2Au5_relaxed.cif,-0.00021632761,-0.390713589255798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Ga2Au5_relaxed.cif,-0.66509557,Ho2Ga2Au5,5.777777777777778,2.779999111821512
MatterGen-mp20-base,In3BiTe3_relaxed.cif,-0.0009766184,-0.7987436573565531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3BiTe3_relaxed.cif,-0.3485031,In3BiTe3,3.4285714285714284,0.7284313590846836
MatterGen-mp20-base,K2H3(SO4)2_relaxed.cif,1.0004596,-0.9593359141522202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2H3(SO4)2_relaxed.cif,-1.9191742,K2H3(SO4)2,1.8666666666666667,1.499629583893599
MatterGen-mp20-base,KNi4F13_relaxed.cif,0.999985,-0.1797680586899732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNi4F13_relaxed.cif,-1.9461162,KNi4F13,2.5555555555555554,1.5355861067872503
MatterGen-mp20-base,K3Na2V2O9_relaxed.cif,0.9996488,-0.4062599376494514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Na2V2O9_relaxed.cif,-2.1636653,K3Na2V2O9,2.5625,1.869784412706449
MatterGen-mp20-base,KIn(PdO2)2_relaxed.cif,-0.00034111738,-1.279251435773996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KIn(PdO2)2_relaxed.cif,-1.3315727,KIn(PdO2)2,3.75,1.7853571071357126
MatterGen-mp20-base,KLiCoNi2P2O9_relaxed.cif,0.99873304,-0.5516123643204044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiCoNi2P2O9_relaxed.cif,-2.141057,KLiCoNi2P2O9,2.375,1.4086784586980805
MatterGen-mp20-base,HfIn5Cu6_relaxed.cif,-0.0011644512,-0.0422491976351323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfIn5Cu6_relaxed.cif,-0.06683771,HfIn5Cu6,6.583333333333333,2.691292543659191
MatterGen-mp20-base,KYb2EuTe4_relaxed.cif,1.0011036,-7.582565299962752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KYb2EuTe4_relaxed.cif,-1.6969402,KYb2EuTe4,5.75,0.6614378277661477
MatterGen-mp20-base,K6Cu3P2_relaxed.cif,0.99719906,-0.0307753208719386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K6Cu3P2_relaxed.cif,-0.1951125,K6Cu3P2,4.2727272727272725,3.164890033732584
MatterGen-mp20-base,K5MnInO8_relaxed.cif,0.9985763,-0.1074583640385568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5MnInO8_relaxed.cif,-1.6186136,K5MnInO8,2.6,1.854723699099141
MatterGen-mp20-base,InCu2TePSe3_relaxed.cif,0.8733586,-0.195240259425417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCu2TePSe3_relaxed.cif,-0.19978046,InCu2TePSe3,3.0,0.0
MatterGen-mp20-base,In3N2_relaxed.cif,0.0018102303,-0.7116290513969189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3N2_relaxed.cif,0.02954024,In3N2,3.2,0.7483314773547882
MatterGen-mp20-base,K2Si3S7_relaxed.cif,1.0001653,-0.1692210439896607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Si3S7_relaxed.cif,-1.1927302,K2Si3S7,2.75,1.299038105676658
MatterGen-mp20-base,K3Mg2InS4_relaxed.cif,1.0002695,-0.0985910959028495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Mg2InS4_relaxed.cif,-1.4069966,K3Mg2InS4,3.4,1.5620499351813308
MatterGen-mp20-base,K11NaCdP2Au_relaxed.cif,0.061164267,-0.270447121945324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K11NaCdP2Au_relaxed.cif,-0.24016792,K11NaCdP2Au,1.625,0.8569568250501305
MatterGen-mp20-base,Ho2ZnIr_relaxed.cif,-0.0005354956,-7.213963946387943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2ZnIr_relaxed.cif,-0.6624166,Ho2ZnIr,8.0,0.0
MatterGen-mp20-base,KTaO3_relaxed.cif,0.9983424,-0.6894451397600377,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTaO3_relaxed.cif,-3.0268078,KTaO3,2.25,1.2599603168354152
MatterGen-mp20-base,Ho2TePd_relaxed.cif,-0.00055686757,-0.0241937302772884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2TePd_relaxed.cif,-1.1909387,Ho2TePd,5.166666666666667,1.2801909579781012
MatterGen-mp20-base,Ho7Bi3Pt2_relaxed.cif,-0.0010360852,-0.0360979998395501,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho7Bi3Pt2_relaxed.cif,-0.8680091,Ho7Bi3Pt2,5.166666666666667,1.950783318453271
MatterGen-mp20-base,KPdBr_relaxed.cif,0.99698293,-7.910368094634398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KPdBr_relaxed.cif,-0.8765979,KPdBr,4.0,1.632993161855452
MatterGen-mp20-base,K2BiBr6_relaxed.cif,0.99855924,-0.2644365555615151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2BiBr6_relaxed.cif,-1.2997786,K2BiBr6,2.6666666666666665,2.3570226039551585
MatterGen-mp20-base,K2HgRhF7_relaxed.cif,1.0019944,-0.1066459360730657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2HgRhF7_relaxed.cif,-2.3169785,K2HgRhF7,2.090909090909091,1.9284730395996752
MatterGen-mp20-base,IrOs_relaxed.cif,-0.0008539483,-5.87366052634146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/IrOs_relaxed.cif,-0.010660037,IrOs,12.0,0.0
MatterGen-mp20-base,KNa3MgGe2PdN7_relaxed.cif,0.9998901,-0.1476784140531062,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNa3MgGe2PdN7_relaxed.cif,-0.35037047,KNa3MgGe2PdN7,2.2666666666666666,1.0624918300339485
MatterGen-mp20-base,HoLuPd6_relaxed.cif,-0.000713028,-7.500436400543145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoLuPd6_relaxed.cif,-0.93999314,HoLuPd6,12.0,0.0
MatterGen-mp20-base,K2LiOsO4_relaxed.cif,-0.001917284,-0.7323968703296226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2LiOsO4_relaxed.cif,-1.8433213,K2LiOsO4,3.25,1.7853571071357126
MatterGen-mp20-base,K2NaVH3OF8_relaxed.cif,1.0012996,-1.0978336748439952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaVH3OF8_relaxed.cif,-2.6283505,K2NaVH3OF8,1.9375,1.5599979967935855
MatterGen-mp20-base,K9CeBr10_relaxed.cif,0.9984225,-5.0165779769577693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K9CeBr10_relaxed.cif,-1.9352595,K9CeBr10,6.0,0.0
MatterGen-mp20-base,KPPd_relaxed.cif,0.996505,-0.5171697931968872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KPPd_relaxed.cif,-0.44639587,KPPd,4.333333333333333,0.4714045207910317
MatterGen-mp20-base,InGaCuSe4_relaxed.cif,0.99806607,-0.0668077308527631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGaCuSe4_relaxed.cif,-0.57853705,InGaCuSe4,3.4285714285714284,0.49487165930539345
MatterGen-mp20-base,K5Cu3BAs4C_relaxed.cif,0.99960136,-0.0672141426462104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5Cu3BAs4C_relaxed.cif,-0.25669056,K5Cu3BAs4C,2.9285714285714284,2.7636488745933003
MatterGen-mp20-base,In3CuAgTe2Se_relaxed.cif,-0.000109191984,-0.4927949568869857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3CuAgTe2Se_relaxed.cif,-0.38976192,In3CuAgTe2Se,4.25,2.277608394786075
MatterGen-mp20-base,K2ZnNiGe3PO11_relaxed.cif,0.9983349,-0.7215906034395465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2ZnNiGe3PO11_relaxed.cif,-2.1006894,K2ZnNiGe3PO11,2.3684210526315788,1.4220269564322416
MatterGen-mp20-base,Ho(NiP)2_relaxed.cif,-0.0012711957,-1.5708839916279693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho(NiP)2_relaxed.cif,-1.0175164,Ho(NiP)2,6.8,4.621688003316537
MatterGen-mp20-base,HfOs_relaxed.cif,-0.0014103092,-8.483900449631355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfOs_relaxed.cif,-0.45493373,HfOs,9.333333333333334,4.714045207910316
MatterGen-mp20-base,K3Al3(Sb2Te)2_relaxed.cif,0.99862003,-0.0475692792449541,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Al3(Sb2Te)2_relaxed.cif,-0.6145865,K3Al3(Sb2Te)2,3.8333333333333335,1.624465724134827
MatterGen-mp20-base,KHfTaBO6_relaxed.cif,0.9990293,-3.910751931113612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KHfTaBO6_relaxed.cif,-3.195406,KHfTaBO6,2.4,1.42828568570857
MatterGen-mp20-base,KGa2Se5_relaxed.cif,1.0002018,-0.0844756920233624,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KGa2Se5_relaxed.cif,-0.8494853,KGa2Se5,2.875,1.165922381636102
MatterGen-mp20-base,KTb4O7_relaxed.cif,0.023124646,-2.511336561767217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTb4O7_relaxed.cif,-3.4960334,KTb4O7,3.9166666666666665,0.9537935951882998
MatterGen-mp20-base,HoGa3Co_relaxed.cif,-0.0010175109,-0.0231053291860715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoGa3Co_relaxed.cif,-0.517305,HoGa3Co,6.0,2.6267851073127395
MatterGen-mp20-base,K(TePt)2_relaxed.cif,0.00059786066,-0.4130828857915111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K(TePt)2_relaxed.cif,-0.5147501,K(TePt)2,5.6,1.624807680927192
MatterGen-mp20-base,K3Na(CoAs2)2_relaxed.cif,0.0015807934,-0.7424963436813068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Na(CoAs2)2_relaxed.cif,-0.40060806,K3Na(CoAs2)2,4.8,2.1354156504062622
MatterGen-mp20-base,KLaHfPdF8_relaxed.cif,0.0034134388,-0.9736322833134012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLaHfPdF8_relaxed.cif,-3.6558194,KLaHfPdF8,2.5,2.0615528128088303
MatterGen-mp20-base,K2(TeO3)3_relaxed.cif,0.999606,-0.3802616953900161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2(TeO3)3_relaxed.cif,-1.5544561,K2(TeO3)3,2.357142857142857,1.1715156762040517
MatterGen-mp20-base,K3Fe3(AsSe)2_relaxed.cif,-0.002012629,-0.0524816916982042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Fe3(AsSe)2_relaxed.cif,-0.56338584,K3Fe3(AsSe)2,4.1,1.445683229480096
MatterGen-mp20-base,K2Ga4Te_relaxed.cif,0.9937917,-0.2308394279391009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Ga4Te_relaxed.cif,-0.5008917,K2Ga4Te,4.571428571428571,2.821202522590214
MatterGen-mp20-base,HoTi2O5_relaxed.cif,0.0017315038,-0.9934220390246395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTi2O5_relaxed.cif,-3.5299191,HoTi2O5,3.25,1.5612494995995996
MatterGen-mp20-base,K(HoSe2)2_relaxed.cif,0.99942017,-2.9957310882663832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K(HoSe2)2_relaxed.cif,-1.7593939,K(HoSe2)2,3.7142857142857144,1.665986255670086
MatterGen-mp20-base,Hg3Te2O5_relaxed.cif,0.99749017,-0.0979187526697757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg3Te2O5_relaxed.cif,-0.98531294,Hg3Te2O5,1.75,0.82915619758885
MatterGen-mp20-base,K2DyCuAs3_relaxed.cif,0.9987209,-0.3638242087720757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2DyCuAs3_relaxed.cif,-0.73038995,K2DyCuAs3,4.571428571428571,3.2007652146297256
MatterGen-mp20-base,K2Li2PrCl6_relaxed.cif,0.99959517,-0.5537418416342297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Li2PrCl6_relaxed.cif,-2.3144073,K2Li2PrCl6,3.090909090909091,2.0650575802910085
MatterGen-mp20-base,HgPPd3_relaxed.cif,-0.00012492761,-0.3234857017437682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgPPd3_relaxed.cif,-0.38307613,HgPPd3,4.2,3.655133376499413
MatterGen-mp20-base,K3NaH2Au_relaxed.cif,0.00496589,-0.0460163457257956,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3NaH2Au_relaxed.cif,-0.22928491,K3NaH2Au,2.142857142857143,0.9897433186107869
MatterGen-mp20-base,InAsRhSe_relaxed.cif,1.0013635,-8.20120809794323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InAsRhSe_relaxed.cif,-0.5261284,InAsRhSe,4.5,1.5
MatterGen-mp20-base,HoAl4(FeSi)2_relaxed.cif,0.00063445047,-1.722688208660506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAl4(FeSi)2_relaxed.cif,-0.14430083,HoAl4(FeSi)2,5.555555555555555,5.619630496178574
MatterGen-mp20-base,KBi2O7_relaxed.cif,-0.002853237,-2.5400315164186016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBi2O7_relaxed.cif,-1.2110686,KBi2O7,3.4,3.1685959035509716
MatterGen-mp20-base,K3FeCl6_relaxed.cif,0.99934673,-1.0302790011448553,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3FeCl6_relaxed.cif,-1.8877215,K3FeCl6,3.2,1.8867962264113207
MatterGen-mp20-base,HoSiAu_relaxed.cif,0.00022576004,-4.025377245346036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSiAu_relaxed.cif,-0.83017695,HoSiAu,6.0,4.242640687119285
MatterGen-mp20-base,K2NaRuCl6_relaxed.cif,0.0016594455,-1.5897808415932972,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaRuCl6_relaxed.cif,-1.6946696,K2NaRuCl6,4.2,4.354308211415448
MatterGen-mp20-base,InGaSn2_relaxed.cif,0.0001703687,-8.92868146802306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGaSn2_relaxed.cif,0.03605832,InGaSn2,12.0,0.0
MatterGen-mp20-base,KYP2Se2O_relaxed.cif,0.003310632,-1.4802682211070206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KYP2Se2O_relaxed.cif,-1.5246091,KYP2Se2O,2.5714285714285716,1.049781318335648
MatterGen-mp20-base,HgPdClO2F3_relaxed.cif,0.0028392933,-1.6279923904075984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgPdClO2F3_relaxed.cif,-1.0879894,HgPdClO2F3,1.875,1.0532687216470449
MatterGen-mp20-base,HfMgZn2_relaxed.cif,-0.0017221496,-0.0184733859604495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfMgZn2_relaxed.cif,-0.17533146,HfMgZn2,9.0,1.0
MatterGen-mp20-base,KYb3Cd2Au5_relaxed.cif,-0.0003778413,-0.4439944051995911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KYb3Cd2Au5_relaxed.cif,-0.69157517,KYb3Cd2Au5,6.2727272727272725,1.813630667569091
MatterGen-mp20-base,InGaCuSnPd6_relaxed.cif,9.354949e-05,-0.5377769275994265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGaCuSnPd6_relaxed.cif,-0.46541244,InGaCuSnPd6,7.0,1.0954451150103321
MatterGen-mp20-base,HfTa3Ni3P4_relaxed.cif,-0.0004438758,-2.4513212071926227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfTa3Ni3P4_relaxed.cif,-0.8469869,HfTa3Ni3P4,5.0,2.891995221924885
MatterGen-mp20-base,In6Pt5_relaxed.cif,-0.00046980754,-6.728059247574735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In6Pt5_relaxed.cif,-0.39683908,In6Pt5,7.2727272727272725,0.9620913858416693
MatterGen-mp20-base,KAs3O7_relaxed.cif,1.0004097,-0.8317319822810703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAs3O7_relaxed.cif,-1.7455918,KAs3O7,2.272727272727273,1.052348809344566
MatterGen-mp20-base,HoGa5Pd2_relaxed.cif,-3.040582e-05,-1.1395018050634849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoGa5Pd2_relaxed.cif,-0.5968012,HoGa5Pd2,7.0,3.3166247903554
MatterGen-mp20-base,KNaBiCl7_relaxed.cif,1.0011356,-0.5040418150811101,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaBiCl7_relaxed.cif,-1.5852597,KNaBiCl7,2.5,1.284523257866513
MatterGen-mp20-base,K2Yb2Ag4S3O_relaxed.cif,0.99970007,-0.0597912499051873,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Yb2Ag4S3O_relaxed.cif,-1.2319031,K2Yb2Ag4S3O,3.0833333333333335,1.6051133570215186
MatterGen-mp20-base,K2CaSmTi3O11_relaxed.cif,1.0007772,-0.710853433507012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2CaSmTi3O11_relaxed.cif,-2.969088,K2CaSmTi3O11,2.9444444444444446,2.344549760667688
MatterGen-mp20-base,KSrHg2_relaxed.cif,-0.0017417483,-4.617228335772253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSrHg2_relaxed.cif,-0.397439,KSrHg2,8.0,0.0
MatterGen-mp20-base,KH5O3_relaxed.cif,1.0000728,-0.6694274055652419,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KH5O3_relaxed.cif,-1.5133209,KH5O3,1.8333333333333333,1.7716909687891083
MatterGen-mp20-base,KMn2Co2Ge3_relaxed.cif,-0.00059480965,-1.4089295738205968e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMn2Co2Ge3_relaxed.cif,-0.19548987,KMn2Co2Ge3,6.5,3.3166247903554
MatterGen-mp20-base,KTaTiBiO7_relaxed.cif,0.9994962,-5.104405120486414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTaTiBiO7_relaxed.cif,-2.7703357,KTaTiBiO7,2.8181818181818183,1.2662171161076472
MatterGen-mp20-base,In3AgSe4_relaxed.cif,0.99741864,-0.3961545940604165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3AgSe4_relaxed.cif,-0.49739578,In3AgSe4,3.5,0.5
MatterGen-mp20-base,HoBr3_relaxed.cif,0.99861765,-0.3591526007394304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoBr3_relaxed.cif,-2.1719794,HoBr3,3.0,1.7320508075688772
MatterGen-mp20-base,KRb2SF6_relaxed.cif,0.99995506,-5.774381269127535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb2SF6_relaxed.cif,-2.510207,KRb2SF6,2.9,1.7
MatterGen-mp20-base,InGe2I5_relaxed.cif,0.99988115,-0.3642275872739429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGe2I5_relaxed.cif,-0.32631373,InGe2I5,2.125,1.3635890143294642
MatterGen-mp20-base,HfV2Ge3_relaxed.cif,-0.000112243,-2.1037898343477863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfV2Ge3_relaxed.cif,-0.45252973,HfV2Ge3,8.666666666666666,0.9428090415820634
MatterGen-mp20-base,KBaTb5TiO12_relaxed.cif,0.07578786,-0.0049125684716922,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBaTb5TiO12_relaxed.cif,-3.433056,KBaTb5TiO12,3.5,1.5652475842498528
MatterGen-mp20-base,K2RbCd2Sb5_relaxed.cif,0.99754643,-0.1852584675774251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2RbCd2Sb5_relaxed.cif,-0.3933192,K2RbCd2Sb5,4.8,2.181742422927143
MatterGen-mp20-base,KSrSn6_relaxed.cif,0.00057125464,-0.003552959759904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSrSn6_relaxed.cif,-0.26132724,KSrSn6,7.5,2.598076211353316
MatterGen-mp20-base,HoCu3Ge2_relaxed.cif,-0.00038681552,-9.705962243277253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCu3Ge2_relaxed.cif,-0.3940959,HoCu3Ge2,7.666666666666667,3.2998316455372216
MatterGen-mp20-base,KLiH3_relaxed.cif,0.002779968,-1.2114441274315714e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiH3_relaxed.cif,-0.37281233,KLiH3,4.8,3.919183588453085
MatterGen-mp20-base,KCuSb2H2O3F7_relaxed.cif,1.0007166,-0.5104418549986753,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCuSb2H2O3F7_relaxed.cif,-2.2393844,KCuSb2H2O3F7,2.125,1.8666480653835098
MatterGen-mp20-base,K2NdAs9_relaxed.cif,0.996959,-3.400751818401494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NdAs9_relaxed.cif,-0.45991418,K2NdAs9,3.5,2.29128784747792
MatterGen-mp20-base,In3GaPd6_relaxed.cif,-0.0004574731,-5.559088850888547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3GaPd6_relaxed.cif,-0.54190284,In3GaPd6,8.0,2.32379000772445
MatterGen-mp20-base,HoBi2WO8_relaxed.cif,-0.0001934357,-4.266291490455539,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoBi2WO8_relaxed.cif,-2.247931,HoBi2WO8,2.8333333333333335,1.6244657241348273
MatterGen-mp20-base,In3PdS8_relaxed.cif,1.0001526,-1.2300396636167734e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3PdS8_relaxed.cif,-0.804737,In3PdS8,3.0,1.7320508075688772
MatterGen-mp20-base,K5BiO6_relaxed.cif,1.0016145,-1.9938569181742322e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5BiO6_relaxed.cif,-1.5185285,K5BiO6,3.0833333333333335,2.1778557242286634
MatterGen-mp20-base,ICl4_relaxed.cif,1.0004702,-0.1753524963134309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/ICl4_relaxed.cif,-0.5989182,ICl4,1.6,1.2
MatterGen-mp20-base,HoGe2_relaxed.cif,-0.00073520094,-6.617599184637078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoGe2_relaxed.cif,-0.65416604,HoGe2,6.0,2.8284271247461903
MatterGen-mp20-base,In5Sn3Ir4_relaxed.cif,0.0015708767,-7.812823049502066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In5Sn3Ir4_relaxed.cif,-0.22494595,In5Sn3Ir4,5.25,1.7380544678845176
MatterGen-mp20-base,K7Na2Li5N6_relaxed.cif,-0.0020953603,-0.0515018098007049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K7Na2Li5N6_relaxed.cif,0.12416288,K7Na2Li5N6,3.2,1.3266499161421599
MatterGen-mp20-base,HfGe2Rh3_relaxed.cif,-0.00015812367,-1.1923084256771377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfGe2Rh3_relaxed.cif,-0.73417294,HfGe2Rh3,5.5,2.6299556396765835
MatterGen-mp20-base,KRbRuF7_relaxed.cif,0.998474,-0.6724782635454196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbRuF7_relaxed.cif,-2.5431952,KRbRuF7,1.8,1.661324772583615
MatterGen-mp20-base,KN(OF)2_relaxed.cif,1.0006856,-0.5624393071543969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KN(OF)2_relaxed.cif,-1.7355541,KN(OF)2,2.1666666666666665,1.4624940645653537
MatterGen-mp20-base,K2HfS3I_relaxed.cif,1.0001326,-0.0716681464211063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2HfS3I_relaxed.cif,-1.6386108,K2HfS3I,4.714285714285714,2.913725436338734
MatterGen-mp20-base,HgW(Cl2O)2_relaxed.cif,1.0044421,-0.0828924022695383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgW(Cl2O)2_relaxed.cif,-1.2156626,HgW(Cl2O)2,1.5,0.5
MatterGen-mp20-base,HoSbTe_relaxed.cif,-0.0008498207,-5.957363971624967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSbTe_relaxed.cif,-1.1755785,HoSbTe,6.0,2.160246899469287
MatterGen-mp20-base,In2Pt_relaxed.cif,0.0006749779,-8.677921536612713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2Pt_relaxed.cif,-0.31977957,In2Pt,6.0,1.4142135623730951
MatterGen-mp20-base,KCeSe2_relaxed.cif,0.99748075,-5.808592881939942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCeSe2_relaxed.cif,-1.9139957,KCeSe2,4.5,1.5
MatterGen-mp20-base,K7Fe2Te7_relaxed.cif,0.69876575,-0.3136821652498562,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K7Fe2Te7_relaxed.cif,-0.83726966,K7Fe2Te7,3.4375,2.235194342780958
MatterGen-mp20-base,KCrCl6_relaxed.cif,0.9992058,-1.4421326015120516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCrCl6_relaxed.cif,-1.567825,KCrCl6,3.0,3.774917217635375
MatterGen-mp20-base,K3Cu3H2Cl3O5_relaxed.cif,0.9998479,-0.0708062317946437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Cu3H2Cl3O5_relaxed.cif,-1.462566,K3Cu3H2Cl3O5,1.9375,0.9662265521087692
MatterGen-mp20-base,HoGaIr2_relaxed.cif,-0.00063648075,-0.5962773621478704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoGaIr2_relaxed.cif,-0.63751245,HoGaIr2,8.0,0.0
MatterGen-mp20-base,K2RbCuF7_relaxed.cif,0.9992815,-1.084749641622465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2RbCuF7_relaxed.cif,-2.4556983,K2RbCuF7,3.272727272727273,2.766386191764171
MatterGen-mp20-base,K3EuHfZr3O12_relaxed.cif,0.0005416833,-0.7839676774805772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3EuHfZr3O12_relaxed.cif,-3.1874511,K3EuHfZr3O12,3.15,1.5580436450882882
MatterGen-mp20-base,KP4_relaxed.cif,0.99971974,-0.1713155430195519,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KP4_relaxed.cif,-0.16101754,KP4,3.4,1.42828568570857
MatterGen-mp20-base,HoMnIr2_relaxed.cif,-0.0018146336,-0.7160718938514469,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMnIr2_relaxed.cif,-0.3831625,HoMnIr2,8.0,0.0
MatterGen-mp20-base,K3NbCu5AgS8_relaxed.cif,1.0013127,-0.0454493712889569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3NbCu5AgS8_relaxed.cif,-0.90975237,K3NbCu5AgS8,3.9444444444444446,1.614937983749848
MatterGen-mp20-base,InGa2Ag3O8_relaxed.cif,0.0006606579,-0.0505473351886214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGa2Ag3O8_relaxed.cif,-1.363178,InGa2Ag3O8,3.0,1.2535663410560174
MatterGen-mp20-base,K5Cu2Te5_relaxed.cif,1.0009545,-0.0541000647535688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5Cu2Te5_relaxed.cif,-0.8457031,K5Cu2Te5,3.8333333333333335,2.229848026709942
MatterGen-mp20-base,K2SBrO4_relaxed.cif,0.9982405,-1.3400981280630642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2SBrO4_relaxed.cif,-2.0739493,K2SBrO4,3.25,2.9047375096555625
MatterGen-mp20-base,IrCl4_relaxed.cif,1.0002575,-2.334359054875233e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/IrCl4_relaxed.cif,-0.90254045,IrCl4,2.4,1.8547236990991407
MatterGen-mp20-base,HoAg3_relaxed.cif,-0.0002519451,-3.608903297818331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAg3_relaxed.cif,-0.27569467,HoAg3,10.5,0.5
MatterGen-mp20-base,K2GdCu7Te4S_relaxed.cif,0.99941576,-0.0411310774646349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2GdCu7Te4S_relaxed.cif,-0.6801907,K2GdCu7Te4S,4.133333333333334,2.578543947441829
MatterGen-mp20-base,Ho2Al7Ni3_relaxed.cif,-0.00058718026,-0.4425353360265965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Al7Ni3_relaxed.cif,-0.5701107,Ho2Al7Ni3,3.6666666666666665,2.656229575084871
MatterGen-mp20-base,HfTi2Rh3_relaxed.cif,-0.0015894994,-1.2528881462087334e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfTi2Rh3_relaxed.cif,-0.8119317,HfTi2Rh3,6.833333333333333,1.2133516482134197
MatterGen-mp20-base,HoCdIO2_relaxed.cif,0.99839234,-0.7701624109329431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCdIO2_relaxed.cif,-2.4535356,HoCdIO2,4.0,0.0
MatterGen-mp20-base,HoPb4S5_relaxed.cif,0.99855995,-5.985385024323231e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoPb4S5_relaxed.cif,-1.2691009,HoPb4S5,4.4,1.3564659966250536
MatterGen-mp20-base,HoFe2Si3_relaxed.cif,0.0001578927,-0.0738744164329578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoFe2Si3_relaxed.cif,-0.58424485,HoFe2Si3,5.444444444444445,2.8131086447049256
MatterGen-mp20-base,K2PdAu3_relaxed.cif,-0.002156958,-0.3044222357153182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2PdAu3_relaxed.cif,-0.25362074,K2PdAu3,6.0,4.242640687119285
MatterGen-mp20-base,K2EuCl7_relaxed.cif,-0.00032307953,-0.4526124839252997,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2EuCl7_relaxed.cif,-2.0446632,K2EuCl7,2.2,1.661324772583615
MatterGen-mp20-base,HoMn(GeO3)2_relaxed.cif,1.0005068,-0.1772468175246677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMn(GeO3)2_relaxed.cif,-2.593902,HoMn(GeO3)2,2.0,1.4142135623730951
MatterGen-mp20-base,HoGa3Ru_relaxed.cif,-1.9531697e-05,-0.0057402813103127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoGa3Ru_relaxed.cif,-0.5610914,HoGa3Ru,5.25,1.5124483462254175
MatterGen-mp20-base,Hg4RuO3_relaxed.cif,-3.0558556e-05,-2.2898459391559105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg4RuO3_relaxed.cif,-0.631306,Hg4RuO3,3.0,1.9364916731037085
MatterGen-mp20-base,HoErMnSiGe3_relaxed.cif,-0.0013643429,-1.4824875566887108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoErMnSiGe3_relaxed.cif,-0.56696737,HoErMnSiGe3,4.857142857142857,3.398679215248663
MatterGen-mp20-base,Ho3As2WI5_relaxed.cif,0.99879086,-0.110725057354823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3As2WI5_relaxed.cif,-1.3168397,Ho3As2WI5,2.727272727272727,0.9620913858416692
MatterGen-mp20-base,K3Nb2Se5_relaxed.cif,0.99831843,-0.0709807032449878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Nb2Se5_relaxed.cif,-1.238816,K3Nb2Se5,3.7,1.7349351572897473
MatterGen-mp20-base,InGeTe3_relaxed.cif,0.54040754,-0.12060097842314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGeTe3_relaxed.cif,-0.28471506,InGeTe3,3.2,0.7483314773547882
MatterGen-mp20-base,HfCu3Se4_relaxed.cif,-0.0005693063,-0.2356172361949216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCu3Se4_relaxed.cif,-0.5417464,HfCu3Se4,5.375,0.4841229182759271
MatterGen-mp20-base,K3EuTe4Se3_relaxed.cif,0.99623823,-0.0521281101704739,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3EuTe4Se3_relaxed.cif,-0.96067274,K3EuTe4Se3,2.5454545454545454,1.4373989364401725
MatterGen-mp20-base,K10Yb3N4_relaxed.cif,-0.0018158332,-0.3799051995228305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K10Yb3N4_relaxed.cif,-0.26851946,K10Yb3N4,1.588235294117647,0.49215295678475035
MatterGen-mp20-base,Hf6Si3Ni_relaxed.cif,-0.0004203394,-4.020574114219591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf6Si3Ni_relaxed.cif,-0.73478913,Hf6Si3Ni,4.8,2.227105745132009
MatterGen-mp20-base,HoIn2Cu_relaxed.cif,-0.00043682754,-1.7662844314636454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoIn2Cu_relaxed.cif,-0.17607914,HoIn2Cu,8.0,0.0
MatterGen-mp20-base,KNaZnS2_relaxed.cif,0.99963427,-1.3326732834039825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaZnS2_relaxed.cif,-1.146791,KNaZnS2,4.8,1.6000000000000003
MatterGen-mp20-base,HoCdPt2_relaxed.cif,-0.0012441427,-0.2919229097713025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCdPt2_relaxed.cif,-0.82589114,HoCdPt2,8.0,0.0
MatterGen-mp20-base,KAgF2_relaxed.cif,0.99793816,-1.0408166756714785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAgF2_relaxed.cif,-2.0708787,KAgF2,4.0,2.449489742783178
MatterGen-mp20-base,K4Cl4O_relaxed.cif,1.0003276,-0.1213439752706877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Cl4O_relaxed.cif,-1.974457,K4Cl4O,3.888888888888889,2.3778816176702997
MatterGen-mp20-base,Ho3Tm3Lu2_relaxed.cif,-0.0006780401,-0.1238726960632323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Tm3Lu2_relaxed.cif,0.008561775,Ho3Tm3Lu2,12.0,0.0
MatterGen-mp20-base,Ho2Tm2Ni3Ge5_relaxed.cif,-0.00027259812,-0.0384597195331427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Tm2Ni3Ge5_relaxed.cif,-0.78073144,Ho2Tm2Ni3Ge5,5.25,2.1262251370288454
MatterGen-mp20-base,Ho2Lu2ScMn3Sn4_relaxed.cif,-0.00094849616,-6.947949725092005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Lu2ScMn3Sn4_relaxed.cif,-0.40217793,Ho2Lu2ScMn3Sn4,6.75,1.1636866703140785
MatterGen-mp20-base,In6Cu_relaxed.cif,-0.000597775,-0.3826280875224429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In6Cu_relaxed.cif,0.03241025,In6Cu,5.714285714285714,4.462999814803803
MatterGen-mp20-base,K5PtSe5_relaxed.cif,0.99796426,-0.0904838510883463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5PtSe5_relaxed.cif,-1.0997673,K5PtSe5,2.8181818181818183,1.7486712783337586
MatterGen-mp20-base,K6Se2O7_relaxed.cif,1.000354,-0.4692564407897567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K6Se2O7_relaxed.cif,-1.7314961,K6Se2O7,1.9333333333333333,1.3888444437333107
MatterGen-mp20-base,KGd2Hf2F15_relaxed.cif,1.0006591,-0.8295375566324789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KGd2Hf2F15_relaxed.cif,-4.166758,KGd2Hf2F15,2.65,2.127792283095321
MatterGen-mp20-base,KYb(PO4)2_relaxed.cif,0.9982749,-0.8483764394777153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KYb(PO4)2_relaxed.cif,-2.5694811,KYb(PO4)2,2.0,1.35400640077266
MatterGen-mp20-base,K4PtF5_relaxed.cif,0.9986322,-0.1557028555392143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4PtF5_relaxed.cif,-2.5098467,K4PtF5,3.6,1.8
MatterGen-mp20-base,K3In2Ni4S9_relaxed.cif,0.0014846027,-0.4800301592256142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3In2Ni4S9_relaxed.cif,-0.9525609,K3In2Ni4S9,3.611111111111111,1.1613636089092705
MatterGen-mp20-base,Ho4Si5As2Au5_relaxed.cif,-0.00042809546,-2.5715702320119926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4Si5As2Au5_relaxed.cif,-0.66506255,Ho4Si5As2Au5,6.3125,3.635222654803967
MatterGen-mp20-base,KRbBaZrF6_relaxed.cif,1.0007162,-1.447378018214829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbBaZrF6_relaxed.cif,-3.4778912,KRbBaZrF6,2.4,1.9595917942265424
MatterGen-mp20-base,KAsS2_relaxed.cif,1.0011178,-0.1914858613939295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAsS2_relaxed.cif,-0.94520795,KAsS2,2.75,1.6393596310755
MatterGen-mp20-base,HoCdSe2_relaxed.cif,-0.000951387,-6.57605731746794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCdSe2_relaxed.cif,-1.3882987,HoCdSe2,6.0,0.0
MatterGen-mp20-base,InF4_relaxed.cif,1.0009291,-0.0045372432735226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InF4_relaxed.cif,-2.4053142,InF4,2.8,1.6
MatterGen-mp20-base,HoSbAu2_relaxed.cif,-0.00068856776,-0.6466314369048366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSbAu2_relaxed.cif,-0.6501072,HoSbAu2,8.0,0.0
MatterGen-mp20-base,In(CuTe)4_relaxed.cif,0.99995613,-0.0248035778462355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In(CuTe)4_relaxed.cif,-0.18613322,In(CuTe)4,4.555555555555555,0.8314794192830981
MatterGen-mp20-base,KRbTmF7_relaxed.cif,0.99928176,-0.3575923844936901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbTmF7_relaxed.cif,-3.0895944,KRbTmF7,3.2,2.4413111231467406
MatterGen-mp20-base,K7Ga3AsP5_relaxed.cif,0.99947274,-0.0543717299877013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K7Ga3AsP5_relaxed.cif,-0.4292694,K7Ga3AsP5,3.5625,2.0300477211139643
MatterGen-mp20-base,Ho(SnPd)2_relaxed.cif,0.00037069246,-0.009424851571161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho(SnPd)2_relaxed.cif,-0.7813401,Ho(SnPd)2,5.6,1.4966629547095764
MatterGen-mp20-base,In2P2S_relaxed.cif,0.42058754,-0.2124068523025061,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2P2S_relaxed.cif,-0.35320318,In2P2S,4.8,1.469693845669907
MatterGen-mp20-base,HoTm2Al5Si_relaxed.cif,0.00059862435,-0.0374624053028313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTm2Al5Si_relaxed.cif,-0.48778778,HoTm2Al5Si,6.888888888888889,4.306182750016911
MatterGen-mp20-base,Ho2Ge7_relaxed.cif,-0.0008968711,-0.1135454829155022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Ge7_relaxed.cif,-0.42275792,Ho2Ge7,5.777777777777778,3.010270485365348
MatterGen-mp20-base,Ho3Fe4Ge5_relaxed.cif,-0.00027352571,-0.0271830577123126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Fe4Ge5_relaxed.cif,-0.5131223,Ho3Fe4Ge5,5.666666666666667,3.0912061651652345
MatterGen-mp20-base,K2NaO2_relaxed.cif,0.9971826,-0.2621766139060923,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaO2_relaxed.cif,-1.3328664,K2NaO2,3.8,1.16619037896906
MatterGen-mp20-base,Ho2(AlNi)3_relaxed.cif,-0.0006138608,-1.1440184356274065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2(AlNi)3_relaxed.cif,-0.6368494,Ho2(AlNi)3,6.5,4.387482193696061
MatterGen-mp20-base,HfCoSb_relaxed.cif,-0.0016820133,-9.601676362293141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCoSb_relaxed.cif,-0.63004076,HfCoSb,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,K3LiPd2F11_relaxed.cif,1.001376,-0.2618586005172783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3LiPd2F11_relaxed.cif,-2.4304583,K3LiPd2F11,2.764705882352941,1.9861109430746038
MatterGen-mp20-base,KLi2DyC5_relaxed.cif,1.0013005,-1.876839505441204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLi2DyC5_relaxed.cif,-0.06485414,KLi2DyC5,2.2222222222222223,1.547598697464902
MatterGen-mp20-base,HfNbPRh_relaxed.cif,0.0005318448,-1.502761772192854,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfNbPRh_relaxed.cif,-0.9536358,HfNbPRh,4.0,2.449489742783178
MatterGen-mp20-base,K3O_relaxed.cif,-0.0028658882,-1.0399609065408593,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3O_relaxed.cif,-0.9160869,K3O,4.0,0.0
MatterGen-mp20-base,InGaCuTe4_relaxed.cif,0.99952114,-0.0204484901835294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGaCuTe4_relaxed.cif,-0.3845213,InGaCuTe4,3.4285714285714284,0.49487165930539345
MatterGen-mp20-base,Hf8(N3O)3_relaxed.cif,0.9989681,-0.0560757747416727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf8(N3O)3_relaxed.cif,-2.3019476,Hf8(N3O)3,3.95,1.023474474522936
MatterGen-mp20-base,In2Ni_relaxed.cif,-0.000305593,-7.471553507713095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2Ni_relaxed.cif,-0.003237769,In2Ni,6.0,1.4142135623730951
MatterGen-mp20-base,K4IO5_relaxed.cif,0.99978447,-0.9594393685162274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4IO5_relaxed.cif,-1.5711539,K4IO5,3.0,2.0
MatterGen-mp20-base,Ho2ErSi(GePd3)2_relaxed.cif,0.00016330555,-2.126153838227953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2ErSi(GePd3)2_relaxed.cif,-0.92446077,Ho2ErSi(GePd3)2,5.666666666666667,3.901566636906542
MatterGen-mp20-base,K2FeBrO2_relaxed.cif,-0.0033600926,-1.728257668050472e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2FeBrO2_relaxed.cif,-1.7764263,K2FeBrO2,4.0,2.0
MatterGen-mp20-base,Ho2Al4Co_relaxed.cif,-0.0003289692,-0.0458292928086612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Al4Co_relaxed.cif,-0.5263609,Ho2Al4Co,3.7142857142857144,3.0572763655760995
MatterGen-mp20-base,InBi3SeS3_relaxed.cif,0.0013226867,-0.1543106959134247,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InBi3SeS3_relaxed.cif,-0.5972748,InBi3SeS3,4.875,1.4523687548277813
MatterGen-mp20-base,KNa2(CuS2)2_relaxed.cif,0.99935865,-1.2444047829225025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNa2(CuS2)2_relaxed.cif,-0.8850583,KNa2(CuS2)2,3.3333333333333335,1.49071198499986
MatterGen-mp20-base,KNa3(CuS)4_relaxed.cif,0.9985486,-1.1658522741718187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNa3(CuS)4_relaxed.cif,-0.76705897,KNa3(CuS)4,3.25,1.0897247358851685
MatterGen-mp20-base,K5LiTa3O11_relaxed.cif,0.9986956,-0.5572176155072032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5LiTa3O11_relaxed.cif,-2.8034782,K5LiTa3O11,2.7,1.307669683062202
MatterGen-mp20-base,KFeH4ClO5_relaxed.cif,0.99700916,-1.1190245490426958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KFeH4ClO5_relaxed.cif,-1.3888568,KFeH4ClO5,1.4166666666666667,0.8620067027323832
MatterGen-mp20-base,K2NaPdS3_relaxed.cif,0.998425,-0.0915775277263383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaPdS3_relaxed.cif,-1.1863465,K2NaPdS3,2.7142857142857144,1.6659862556700857
MatterGen-mp20-base,Hg7PbBr7O3_relaxed.cif,0.9992058,-0.0279941648226979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg7PbBr7O3_relaxed.cif,-0.68466735,Hg7PbBr7O3,1.7777777777777777,0.8534606386520677
MatterGen-mp20-base,K3Be2ZnN3_relaxed.cif,0.9998356,-0.8866490655335277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Be2ZnN3_relaxed.cif,-0.54244506,K3Be2ZnN3,2.5555555555555554,1.5713484026367723
MatterGen-mp20-base,Ho7Mg_relaxed.cif,-0.0007909648,-0.0896692529159805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho7Mg_relaxed.cif,0.0142560005,Ho7Mg,12.0,0.0
MatterGen-mp20-base,HoAlCuSe3_relaxed.cif,1.0009826,-0.3214826872363264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAlCuSe3_relaxed.cif,-1.0127466,HoAlCuSe3,3.5,1.707825127659933
MatterGen-mp20-base,KNd2InS4_relaxed.cif,0.9973173,-5.7861932920527306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNd2InS4_relaxed.cif,-1.9331244,KNd2InS4,5.0,0.7071067811865476
MatterGen-mp20-base,K4N7_relaxed.cif,1.0003536,-0.435744570293921,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4N7_relaxed.cif,-0.27254415,K4N7,2.909090909090909,2.151301739308951
MatterGen-mp20-base,HoIn3_relaxed.cif,0.00071758777,-5.97778113529848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoIn3_relaxed.cif,-0.37128812,HoIn3,12.0,0.0
MatterGen-mp20-base,KZnGe2Se5_relaxed.cif,0.998199,-1.9342825310904093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KZnGe2Se5_relaxed.cif,-0.57325995,KZnGe2Se5,3.2222222222222223,1.617802197617893
MatterGen-mp20-base,HfGa3Ru_relaxed.cif,-0.000835035,-1.0768328280936097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfGa3Ru_relaxed.cif,-0.5048758,HfGa3Ru,6.0,2.449489742783178
MatterGen-mp20-base,Ho3Tm2(MgGe)3_relaxed.cif,-0.0011746362,-9.653071446619404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Tm2(MgGe)3_relaxed.cif,-0.5599748,Ho3Tm2(MgGe)3,4.7272727272727275,1.7627926754241197
MatterGen-mp20-base,In5Ge2ClO12_relaxed.cif,1.0032823,-0.2728728569484135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In5Ge2ClO12_relaxed.cif,-1.9156973,In5Ge2ClO12,2.6,1.7146428199482249
MatterGen-mp20-base,In2FeNiWO8_relaxed.cif,0.99476326,-0.2103808314333001,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2FeNiWO8_relaxed.cif,-1.8360277,In2FeNiWO8,3.6923076923076925,1.8138194034694761
MatterGen-mp20-base,KLuMn2OF3_relaxed.cif,0.0020382702,-2.9502369482442683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLuMn2OF3_relaxed.cif,-2.8360643,KLuMn2OF3,5.125,3.059309562630104
MatterGen-mp20-base,Hg2Te3_relaxed.cif,0.99678373,-9.005855911851886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg2Te3_relaxed.cif,-0.28369644,Hg2Te3,2.0,0.0
MatterGen-mp20-base,KFe3O5F3_relaxed.cif,0.99980044,-0.338924660995565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KFe3O5F3_relaxed.cif,-1.8212397,KFe3O5F3,2.4166666666666665,1.3819269959814167
MatterGen-mp20-base,InCu2SnSe4_relaxed.cif,0.003763985,-1.208053195323183e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCu2SnSe4_relaxed.cif,-0.3377658,InCu2SnSe4,3.5,0.5
MatterGen-mp20-base,KSm2Er3Cu3Se7_relaxed.cif,1.0003529,-0.6331682487450396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSm2Er3Cu3Se7_relaxed.cif,-1.5707088,KSm2Er3Cu3Se7,4.5625,1.5799030824705673
MatterGen-mp20-base,HgBiSe2_relaxed.cif,0.00072193146,-8.271191773778205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgBiSe2_relaxed.cif,-0.21359666,HgBiSe2,6.0,0.0
MatterGen-mp20-base,K3Se5_relaxed.cif,0.9978571,-0.1007516955703475,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Se5_relaxed.cif,-0.8011081,K3Se5,2.75,2.0463381929681126
MatterGen-mp20-base,Ho4NiGe7_relaxed.cif,-0.0007767156,-1.0517541525415202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4NiGe7_relaxed.cif,-0.6089922,Ho4NiGe7,6.166666666666667,2.9953667926019047
MatterGen-mp20-base,KMn3O8_relaxed.cif,8.0898404e-05,-4.097135923375504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMn3O8_relaxed.cif,-1.7249732,KMn3O8,3.5,1.8027756377319946
MatterGen-mp20-base,K2Li3(CrCl4)2_relaxed.cif,0.99859035,-0.0412175849859561,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Li3(CrCl4)2_relaxed.cif,-1.7776427,K2Li3(CrCl4)2,3.466666666666667,1.2578641509408806
MatterGen-mp20-base,KNaRuO3_relaxed.cif,0.9997988,-0.1668633654342563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaRuO3_relaxed.cif,-1.6349748,KNaRuO3,2.5833333333333335,1.3819269959814167
MatterGen-mp20-base,InGe5BiO12_relaxed.cif,1.0007277,-0.5673201215385393,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGe5BiO12_relaxed.cif,-1.9348377,InGe5BiO12,2.526315789473684,1.1862555441668048
MatterGen-mp20-base,In2Sn3Au4_relaxed.cif,0.0015846752,-0.8253355063868902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2Sn3Au4_relaxed.cif,-0.116749614,In2Sn3Au4,5.111111111111111,1.5234788000891208
MatterGen-mp20-base,HoSbS_relaxed.cif,-0.00037534535,-6.799908512134917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSbS_relaxed.cif,-1.6259416,HoSbS,4.666666666666667,0.4714045207910317
MatterGen-mp20-base,KRb5(OsO4)2_relaxed.cif,0.9989127,-0.6636048540091088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb5(OsO4)2_relaxed.cif,-1.7274309,KRb5(OsO4)2,2.75,1.7853571071357126
MatterGen-mp20-base,HoBi5_relaxed.cif,-0.00087472424,-0.2838861805276453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoBi5_relaxed.cif,-0.28949213,HoBi5,9.333333333333334,1.8856180831641267
MatterGen-mp20-base,HoTmTiPbO6_relaxed.cif,1.0000211,-0.3415852081842973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTmTiPbO6_relaxed.cif,-3.3405945,HoTmTiPbO6,2.4,1.4966629547095767
MatterGen-mp20-base,HgTe3_relaxed.cif,-0.0010381043,-0.5819476247180908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgTe3_relaxed.cif,-0.2674715,HgTe3,6.0,0.0
MatterGen-mp20-base,Ho3Ni4Sn3_relaxed.cif,0.00049450994,-1.0534806356098788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Ni4Sn3_relaxed.cif,-0.6289028,Ho3Ni4Sn3,5.1,2.4677925358506134
MatterGen-mp20-base,K3MnAgSnS6_relaxed.cif,1.0010439,-0.0587137131006881,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3MnAgSnS6_relaxed.cif,-1.0780152,K3MnAgSnS6,3.0,1.6832508230603465
MatterGen-mp20-base,KBa2FeCuWO9_relaxed.cif,0.999118,-0.0601364735145456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBa2FeCuWO9_relaxed.cif,-2.175776,KBa2FeCuWO9,4.0,2.898275349237888
MatterGen-mp20-base,InTe4Mo4Se3_relaxed.cif,0.055216864,-0.300049626244941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InTe4Mo4Se3_relaxed.cif,-0.51403964,InTe4Mo4Se3,4.583333333333333,1.6051133570215186
MatterGen-mp20-base,K3H4Cl2O2F_relaxed.cif,1.0009437,-0.3463353497894653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3H4Cl2O2F_relaxed.cif,-1.8790351,K3H4Cl2O2F,2.3333333333333335,1.5456030825826172
MatterGen-mp20-base,KLi(CdP)3_relaxed.cif,0.16935423,-9.0779689500886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLi(CdP)3_relaxed.cif,-0.28194812,KLi(CdP)3,4.5,1.224744871391589
MatterGen-mp20-base,HoZn6S7_relaxed.cif,1.000117,-0.6592230990898144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoZn6S7_relaxed.cif,-1.3454835,HoZn6S7,4.071428571428571,0.8835226340609275
MatterGen-mp20-base,KN3_relaxed.cif,1.0000073,-2.355843839947106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KN3_relaxed.cif,-0.45279515,KN3,2.5,2.0615528128088303
MatterGen-mp20-base,In3Co4_relaxed.cif,-8.595362e-05,-0.6085706132419952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3Co4_relaxed.cif,0.14740771,In3Co4,6.0,2.7255405754769875
MatterGen-mp20-base,HfGa4_relaxed.cif,-0.0006846152,-0.0425002589567357,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfGa4_relaxed.cif,-0.3520259,HfGa4,8.333333333333334,1.9550504398153576
MatterGen-mp20-base,In2(GaRh)3_relaxed.cif,-0.0006975867,-1.5149921918456626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2(GaRh)3_relaxed.cif,-0.46024024,In2(GaRh)3,7.75,0.9682458365518543
MatterGen-mp20-base,K2AgMoF6_relaxed.cif,1.0010889,-1.5358154599585725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2AgMoF6_relaxed.cif,-2.6321263,K2AgMoF6,2.8,2.227105745132009
MatterGen-mp20-base,K4Ti2GeCl12_relaxed.cif,1.0002385,-0.2933790826684233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Ti2GeCl12_relaxed.cif,-2.0628467,K4Ti2GeCl12,2.210526315789474,1.6408902387494626
MatterGen-mp20-base,HfZrTi4O12_relaxed.cif,1.0001541,-2.171425513064053,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfZrTi4O12_relaxed.cif,-3.6102347,HfZrTi4O12,3.1666666666666665,1.6414763002993509
MatterGen-mp20-base,Ho4Mn4B2C_relaxed.cif,-0.0023400858,-0.0427572794542721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4Mn4B2C_relaxed.cif,-0.2817492,Ho4Mn4B2C,2.272727272727273,1.9582417480489103
MatterGen-mp20-base,Ho2In3Co_relaxed.cif,-0.00048932433,-0.3449866992265589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2In3Co_relaxed.cif,-0.3547846,Ho2In3Co,4.333333333333333,2.8674417556808756
MatterGen-mp20-base,K3PtCl_relaxed.cif,-0.0010002069,-0.0306903557265586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3PtCl_relaxed.cif,-1.0271279,K3PtCl,6.0,1.0954451150103321
MatterGen-mp20-base,InSn2BiS5_relaxed.cif,-0.008343596,-0.3671503234864689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InSn2BiS5_relaxed.cif,-0.7661228,InSn2BiS5,4.555555555555555,1.7708197167232476
MatterGen-mp20-base,Ho6MnGa4Si5C2_relaxed.cif,-9.26815e-05,-0.2855108671808958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho6MnGa4Si5C2_relaxed.cif,-0.60587907,Ho6MnGa4Si5C2,2.611111111111111,1.1613636089092707
MatterGen-mp20-base,InSiNi4_relaxed.cif,-0.00023967773,-0.7572691176023689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InSiNi4_relaxed.cif,-0.31277013,InSiNi4,7.666666666666667,0.7453559924999298
MatterGen-mp20-base,Ho3(MnGe3)2_relaxed.cif,-0.0010633916,-1.375226384663613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3(MnGe3)2_relaxed.cif,-0.55198646,Ho3(MnGe3)2,5.454545454545454,2.8400907912387834
MatterGen-mp20-base,HoIn2As2Se3_relaxed.cif,0.0006745197,-1.1233652931050884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoIn2As2Se3_relaxed.cif,-0.8883712,HoIn2As2Se3,3.5,1.8027756377319946
MatterGen-mp20-base,HoTmNi_relaxed.cif,-0.0010808781,-0.0283940126959962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTmNi_relaxed.cif,-0.3380429,HoTmNi,4.111111111111111,2.5579698740491863
MatterGen-mp20-base,KMnO3_relaxed.cif,0.9779211,-1.6248284227168026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMnO3_relaxed.cif,-1.6968518,KMnO3,4.8,3.919183588453085
MatterGen-mp20-base,K3ZnFe2O7F_relaxed.cif,-0.0015078634,-0.0796370621002332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3ZnFe2O7F_relaxed.cif,-1.6263089,K3ZnFe2O7F,3.0,1.3627702877384937
MatterGen-mp20-base,KHg2As(SO5)2_relaxed.cif,0.997664,-0.7579965099490752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KHg2As(SO5)2_relaxed.cif,-1.6619877,KHg2As(SO5)2,1.75,1.25
MatterGen-mp20-base,K2BeF7_relaxed.cif,0.99768853,-0.0996528176901866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2BeF7_relaxed.cif,-2.546204,K2BeF7,2.5,2.4186773244895647
MatterGen-mp20-base,InCu2Cl5_relaxed.cif,1.0012527,-8.406269470148107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCu2Cl5_relaxed.cif,-1.1134863,InCu2Cl5,3.0,1.4142135623730951
MatterGen-mp20-base,K5SiGeF12_relaxed.cif,1.0009738,-5.857043049996344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5SiGeF12_relaxed.cif,-3.198795,K5SiGeF12,2.263157894736842,1.830792329571167
MatterGen-mp20-base,K2Cu2O5_relaxed.cif,1.0001132,-0.1957546973865364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Cu2O5_relaxed.cif,-1.0951685,K2Cu2O5,4.666666666666667,3.6209268304000717
MatterGen-mp20-base,HoGa_relaxed.cif,-0.0012867004,-0.2241974261158742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoGa_relaxed.cif,-0.6239942,HoGa,6.166666666666667,1.343709624716425
MatterGen-mp20-base,K5Eu3As4_relaxed.cif,-0.001031436,-0.0073638736113652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5Eu3As4_relaxed.cif,-0.7702328,K5Eu3As4,5.416666666666667,2.92854723180093
MatterGen-mp20-base,HfCoO3_relaxed.cif,0.99785256,-0.8003430361644984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCoO3_relaxed.cif,-2.8764546,HfCoO3,4.466666666666667,1.2578641509408803
MatterGen-mp20-base,KLa(MoO4)2_relaxed.cif,0.99951065,-0.1375195530498175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLa(MoO4)2_relaxed.cif,-2.5694594,KLa(MoO4)2,2.6666666666666665,2.6246692913372702
MatterGen-mp20-base,KBi_relaxed.cif,-0.0022584386,-0.0141749371810938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBi_relaxed.cif,-0.43076453,KBi,4.0,2.5495097567963922
MatterGen-mp20-base,KLiCu4P3Ir_relaxed.cif,0.0016114227,-0.1120131480922837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiCu4P3Ir_relaxed.cif,-0.32675588,KLiCu4P3Ir,6.0,1.8439088914585775
MatterGen-mp20-base,KRb2AsF6_relaxed.cif,1.0012999,-0.7525334165141883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb2AsF6_relaxed.cif,-2.8430102,KRb2AsF6,2.8,2.227105745132009
MatterGen-mp20-base,HfP2Cl2O7_relaxed.cif,1.009638,-0.5116862530147028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfP2Cl2O7_relaxed.cif,-2.5767717,HfP2Cl2O7,1.8333333333333333,1.1426091000668408
MatterGen-mp20-base,Hg2BiF4_relaxed.cif,0.00038870797,-1.63964621108893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg2BiF4_relaxed.cif,-2.029494,Hg2BiF4,4.857142857142857,2.5314350209527645
MatterGen-mp20-base,InPd5S6_relaxed.cif,0.9980477,-0.580098199500341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InPd5S6_relaxed.cif,-0.7227763,InPd5S6,3.8333333333333335,0.3726779962499649
MatterGen-mp20-base,KSr(CO3)2_relaxed.cif,0.9990622,-0.1476130159493953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSr(CO3)2_relaxed.cif,-2.3384993,KSr(CO3)2,2.2,1.6
MatterGen-mp20-base,In2Ag2SeS3_relaxed.cif,0.99733067,-0.3463755448153346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2Ag2SeS3_relaxed.cif,-0.6667969,In2Ag2SeS3,4.0,0.0
MatterGen-mp20-base,K2NaLi(BeH3)4_relaxed.cif,0.9967122,-0.2521937993843498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaLi(BeH3)4_relaxed.cif,-0.24228942,K2NaLi(BeH3)4,2.65,1.796524422322168
MatterGen-mp20-base,K3Na2O2_relaxed.cif,0.4835199,-0.0706883039444074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Na2O2_relaxed.cif,-1.0813645,K3Na2O2,2.142857142857143,0.6388765649999398
MatterGen-mp20-base,KRb2Li_relaxed.cif,-0.0028951429,-0.221814446438367,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb2Li_relaxed.cif,-0.07959265,KRb2Li,10.0,0.0
MatterGen-mp20-base,KSc3Si3O11_relaxed.cif,1.0014967,-0.4616310472987873,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSc3Si3O11_relaxed.cif,-3.4549878,KSc3Si3O11,2.0555555555555554,1.4326441064697364
MatterGen-mp20-base,HfAlZn2_relaxed.cif,-0.00048436597,-2.356742839123871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfAlZn2_relaxed.cif,-0.2817727,HfAlZn2,6.5,0.8660254037844386
MatterGen-mp20-base,HfMnCo2_relaxed.cif,-0.0024920665,-8.919899758794033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfMnCo2_relaxed.cif,-0.26235563,HfMnCo2,8.0,0.0
MatterGen-mp20-base,K9Sn11_relaxed.cif,0.99891925,-0.0077262702679094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K9Sn11_relaxed.cif,-0.27034384,K9Sn11,4.0,1.7320508075688772
MatterGen-mp20-base,K3MoCl6_relaxed.cif,1.0002134,-7.669822463770614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3MoCl6_relaxed.cif,-1.8991984,K3MoCl6,3.0,2.449489742783178
MatterGen-mp20-base,InCuGeTe4_relaxed.cif,0.99043345,-0.0778920055369548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCuGeTe4_relaxed.cif,-0.25658768,InCuGeTe4,2.857142857142857,0.989743318610787
MatterGen-mp20-base,In2I2O3_relaxed.cif,0.99840295,-1.7545257208643203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2I2O3_relaxed.cif,-1.4113843,In2I2O3,3.142857142857143,1.7261494247992246
MatterGen-mp20-base,Ho3MnSb5_relaxed.cif,-0.0010800883,-0.0930937892058986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3MnSb5_relaxed.cif,-0.7553704,Ho3MnSb5,5.777777777777778,3.424674446093876
MatterGen-mp20-base,KTi2P2H(O4F3)2_relaxed.cif,0.9999323,-0.4081746904130091,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTi2P2H(O4F3)2_relaxed.cif,-2.9583132,KTi2P2H(O4F3)2,1.95,1.5644487847162016
MatterGen-mp20-base,Ho6Sb3ClO9_relaxed.cif,0.00231798,-2.0327060093005858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho6Sb3ClO9_relaxed.cif,-3.0302315,Ho6Sb3ClO9,3.0526315789473686,1.5034586165353367
MatterGen-mp20-base,HfFe2ReMoP4W_relaxed.cif,-0.00016645342,-2.5465537909532827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfFe2ReMoP4W_relaxed.cif,-0.4136208,HfFe2ReMoP4W,6.4,3.9799497484264794
MatterGen-mp20-base,Ho2Mn7Al3_relaxed.cif,-0.0018294752,-0.1085502626710343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Mn7Al3_relaxed.cif,-0.20507547,Ho2Mn7Al3,7.0,1.0
MatterGen-mp20-base,KRbNdYBiO6_relaxed.cif,0.9994937,-5.390649518935314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbNdYBiO6_relaxed.cif,-2.655167,KRbNdYBiO6,3.8181818181818183,1.6958871005616027
MatterGen-mp20-base,K2Yb2C3(O2F)4_relaxed.cif,1.0003026,-0.0696747665048353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Yb2C3(O2F)4_relaxed.cif,-2.6004784,K2Yb2C3(O2F)4,1.9473684210526316,1.0499967022768422
MatterGen-mp20-base,K6AsO5_relaxed.cif,0.9977174,-0.2915159301957302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K6AsO5_relaxed.cif,-1.7250676,K6AsO5,3.0833333333333335,1.4976833963009524
MatterGen-mp20-base,K2RbTl_relaxed.cif,-0.0026642978,-4.4631881218930936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2RbTl_relaxed.cif,-0.024772719,K2RbTl,12.0,0.0
MatterGen-mp20-base,HoAs_relaxed.cif,-0.003279861,-7.826133648222028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAs_relaxed.cif,-1.5154281,HoAs,6.0,0.0
MatterGen-mp20-base,KRbF3_relaxed.cif,0.9973737,-0.0629630006552534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbF3_relaxed.cif,-2.453024,KRbF3,4.4,2.8000000000000003
MatterGen-mp20-base,HoRh3_relaxed.cif,-0.0017041601,-9.158357581550937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoRh3_relaxed.cif,-0.54429173,HoRh3,12.0,0.0
MatterGen-mp20-base,Ho2Ge5Pt2_relaxed.cif,-0.0001732707,-0.2855336170742827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Ge5Pt2_relaxed.cif,-0.7224637,Ho2Ge5Pt2,5.555555555555555,2.3147407395555177
MatterGen-mp20-base,Ho3Tl_relaxed.cif,2.2664666e-05,-4.481935012776554e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Tl_relaxed.cif,-0.1695698,Ho3Tl,12.0,0.0
MatterGen-mp20-base,KSnF6_relaxed.cif,1.0018727,-1.225469511841625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSnF6_relaxed.cif,-2.7947118,KSnF6,2.5,2.6457513110645907
MatterGen-mp20-base,In2IBrCl3_relaxed.cif,0.9977118,-3.8600692479149137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2IBrCl3_relaxed.cif,-1.3274096,In2IBrCl3,2.5714285714285716,0.9035079029052513
MatterGen-mp20-base,Ho2ZnPt_relaxed.cif,-0.0013051406,-5.170379372909718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2ZnPt_relaxed.cif,-0.82092965,Ho2ZnPt,8.0,0.0
MatterGen-mp20-base,KPrFe(AsO3)2_relaxed.cif,0.99982023,-1.6356021673571544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KPrFe(AsO3)2_relaxed.cif,-2.167321,KPrFe(AsO3)2,2.3636363636363638,2.1856027782129654
MatterGen-mp20-base,Ho2Bi_relaxed.cif,-0.0017209686,-5.692582103741271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Bi_relaxed.cif,-0.6095561,Ho2Bi,7.666666666666667,2.9814239699997196
MatterGen-mp20-base,Ho3Ge_relaxed.cif,-0.00032213703,-0.2558329035070264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Ge_relaxed.cif,-0.51816094,Ho3Ge,3.5,2.0615528128088303
MatterGen-mp20-base,KTi4O7_relaxed.cif,0.0009826422,-0.6351406853464511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTi4O7_relaxed.cif,-3.108989,KTi4O7,3.75,1.0897247358851685
MatterGen-mp20-base,KPbCl3_relaxed.cif,0.9997184,-1.3042444188773206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KPbCl3_relaxed.cif,-1.8275826,KPbCl3,3.4,1.7435595774162693
MatterGen-mp20-base,K5BaSr2Eu2(IO4)2_relaxed.cif,0.0016318224,-0.4847619087064735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5BaSr2Eu2(IO4)2_relaxed.cif,-2.4168725,K5BaSr2Eu2(IO4)2,3.25,1.7571283390805579
MatterGen-mp20-base,HoInCu2_relaxed.cif,-0.0009531975,-0.5243171434457063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoInCu2_relaxed.cif,-0.31504637,HoInCu2,6.5,1.5
MatterGen-mp20-base,K2Li(AuSe)2_relaxed.cif,-0.0017989948,-0.8278471778448406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Li(AuSe)2_relaxed.cif,-0.8789114,K2Li(AuSe)2,5.714285714285714,4.025429372458677
MatterGen-mp20-base,KCdO2_relaxed.cif,0.9994681,-0.0678340805634177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCdO2_relaxed.cif,-1.2896856,KCdO2,4.5,1.5
MatterGen-mp20-base,Ho4FeGe7_relaxed.cif,-0.00084830076,-0.5282846796091971,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4FeGe7_relaxed.cif,-0.63952214,Ho4FeGe7,4.666666666666667,1.699673171197595
MatterGen-mp20-base,K2Si2AgH5O9_relaxed.cif,0.999148,-0.2447220590755408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Si2AgH5O9_relaxed.cif,-1.9954594,K2Si2AgH5O9,2.0,1.4867838833500564
MatterGen-mp20-base,K3Ta2F12_relaxed.cif,1.0011133,-0.7584264483873021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Ta2F12_relaxed.cif,-3.5362992,K3Ta2F12,2.411764705882353,2.302398328327168
MatterGen-mp20-base,K4SnSb3_relaxed.cif,1.000471,-0.0235398670361159,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4SnSb3_relaxed.cif,-0.40227515,K4SnSb3,4.875,2.8912583765550943
MatterGen-mp20-base,Ho3Tm5_relaxed.cif,-0.000516288,-0.2097508377345042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Tm5_relaxed.cif,0.011692926,Ho3Tm5,12.0,0.0
MatterGen-mp20-base,Ho5Al3O12_relaxed.cif,1.0005459,-1.3938526878522763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho5Al3O12_relaxed.cif,-3.7570577,Ho5Al3O12,3.0,1.9235384061671346
MatterGen-mp20-base,HoCrCu5PSe8_relaxed.cif,0.0015980415,-0.2327250497449214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCrCu5PSe8_relaxed.cif,-0.59811884,HoCrCu5PSe8,3.8125,1.0135796712641785
MatterGen-mp20-base,KLi2Ag4(TeO5)2_relaxed.cif,-0.0018290579,-0.0763144799857749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLi2Ag4(TeO5)2_relaxed.cif,-1.2547978,KLi2Ag4(TeO5)2,2.473684210526316,1.229823310057676
MatterGen-mp20-base,In2CuAg(SeS)2_relaxed.cif,0.99923575,-0.2962559162461654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2CuAg(SeS)2_relaxed.cif,-0.6314303,In2CuAg(SeS)2,3.5,0.7071067811865476
MatterGen-mp20-base,K2Y3(SiI2)2_relaxed.cif,0.9967449,-0.0211668396647286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Y3(SiI2)2_relaxed.cif,-1.2912973,K2Y3(SiI2)2,3.272727272727273,1.4826824027545538
MatterGen-mp20-base,KLiO2_relaxed.cif,0.0016348921,-1.4102125787263935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiO2_relaxed.cif,-1.5577557,KLiO2,4.0,3.6742346141747673
MatterGen-mp20-base,K2InAgI6_relaxed.cif,0.0011845604,-0.9599498970933183,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2InAgI6_relaxed.cif,-0.8323852,K2InAgI6,4.8,3.919183588453085
MatterGen-mp20-base,HfMn3V2_relaxed.cif,-0.0024262927,-1.067554857157235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfMn3V2_relaxed.cif,-0.262855,HfMn3V2,9.0,4.123105625617661
MatterGen-mp20-base,HoMn2Al3_relaxed.cif,-0.0007830411,-0.8005124535446297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMn2Al3_relaxed.cif,-0.308606,HoMn2Al3,4.916666666666667,2.8418988174966557
MatterGen-mp20-base,KMgSiO4_relaxed.cif,1.0006694,-0.1548209025378592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMgSiO4_relaxed.cif,-2.5968606,KMgSiO4,2.4285714285714284,1.4498416521560316
MatterGen-mp20-base,Ho2Bi2Se3O4_relaxed.cif,0.99936235,-2.6596349896479823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Bi2Se3O4_relaxed.cif,-2.0941033,Ho2Bi2Se3O4,2.6363636363636362,1.2264306875665492
MatterGen-mp20-base,HfNiO3_relaxed.cif,0.9991778,-0.6258551528520953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfNiO3_relaxed.cif,-2.7585902,HfNiO3,4.4,1.0198039027185568
MatterGen-mp20-base,KAl(CuS)6_relaxed.cif,1.0078504,-0.0445305494858277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAl(CuS)6_relaxed.cif,-0.75965333,KAl(CuS)6,3.5,0.6267831705280087
MatterGen-mp20-base,KBa2Mn3OF13_relaxed.cif,1.0008156,-0.5827948000920203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBa2Mn3OF13_relaxed.cif,-3.1303723,KBa2Mn3OF13,2.3,1.9519221295943134
MatterGen-mp20-base,HfNi2P_relaxed.cif,-0.00059264153,-0.0584477317026638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfNi2P_relaxed.cif,-0.8729491,HfNi2P,5.0,2.345207879911715
MatterGen-mp20-base,Hg4Se2Cl3_relaxed.cif,1.0004641,-0.239452656587917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg4Se2Cl3_relaxed.cif,-0.6951513,Hg4Se2Cl3,1.8888888888888888,0.7370277311900889
MatterGen-mp20-base,K2ScNiF6_relaxed.cif,0.99958813,-2.253068382392054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2ScNiF6_relaxed.cif,-3.3006089,K2ScNiF6,2.8,1.5362291495737217
MatterGen-mp20-base,InAg5O6_relaxed.cif,0.0003017746,-0.0492913458129092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InAg5O6_relaxed.cif,-0.6952112,InAg5O6,3.3333333333333335,0.74535599249993
MatterGen-mp20-base,KSrTbTeO6_relaxed.cif,0.08183573,-0.4826596865492866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSrTbTeO6_relaxed.cif,-2.6828766,KSrTbTeO6,3.2,2.749545416973504
MatterGen-mp20-base,HfSi2Ni5_relaxed.cif,0.00018084794,-1.9466619459719168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfSi2Ni5_relaxed.cif,-0.6191647,HfSi2Ni5,5.875,2.5708704751503917
MatterGen-mp20-base,Hf6CoSn2_relaxed.cif,0.00022001937,-0.9651283518072452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf6CoSn2_relaxed.cif,-0.40321344,Hf6CoSn2,6.333333333333333,3.197221015541813
MatterGen-mp20-base,KRb7BaBr9_relaxed.cif,0.99781454,-0.0024750662564274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb7BaBr9_relaxed.cif,-2.0036895,KRb7BaBr9,5.666666666666667,0.4714045207910317
MatterGen-mp20-base,InPt4_relaxed.cif,-0.0021993108,-5.008174784250081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InPt4_relaxed.cif,-0.2804558,InPt4,12.0,0.0
MatterGen-mp20-base,K3Ti4BiO12_relaxed.cif,0.9985399,-0.055449385375013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Ti4BiO12_relaxed.cif,-2.837346,K3Ti4BiO12,2.7,2.0760539492026693
MatterGen-mp20-base,Ho3Pd3Pb4_relaxed.cif,-0.00046544895,-0.3740299337026823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Pd3Pb4_relaxed.cif,-0.6356581,Ho3Pd3Pb4,4.5,2.3769728648009427
MatterGen-mp20-base,InGe4AsO12_relaxed.cif,1.0009313,-0.6274736049331036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGe4AsO12_relaxed.cif,-1.9309545,InGe4AsO12,2.388888888888889,1.208253509496197
MatterGen-mp20-base,Ho2AgAs2PbO2_relaxed.cif,-0.00033998117,-1.0453135001801683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2AgAs2PbO2_relaxed.cif,-1.8808745,Ho2AgAs2PbO2,3.25,0.4330127018922193
MatterGen-mp20-base,K3Ge3S8_relaxed.cif,0.9995326,-0.4939300301737378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Ge3S8_relaxed.cif,-1.1070297,K3Ge3S8,2.7142857142857144,1.6225452416572208
MatterGen-mp20-base,HgPd7_relaxed.cif,-3.5107136e-05,-6.637771119819005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgPd7_relaxed.cif,-0.061214477,HgPd7,12.0,0.0
MatterGen-mp20-base,In3Mo_relaxed.cif,0.00018527731,-4.542839684058629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3Mo_relaxed.cif,0.023518816,In3Mo,10.0,1.4142135623730951
MatterGen-mp20-base,KTl2CoF6_relaxed.cif,0.99842155,-0.3586171446901894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTl2CoF6_relaxed.cif,-2.3506548,KTl2CoF6,3.6,3.32264954516723
MatterGen-mp20-base,K2F3_relaxed.cif,0.99760246,-1.8077203207363489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2F3_relaxed.cif,-2.5462618,K2F3,4.4,2.8000000000000003
MatterGen-mp20-base,HfTaReMo_relaxed.cif,0.00021396577,-1.210314795557619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfTaReMo_relaxed.cif,-0.34257102,HfTaReMo,8.0,0.0
MatterGen-mp20-base,Ho(CoB)3_relaxed.cif,-0.0014966354,-0.1035464655986965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho(CoB)3_relaxed.cif,-0.47149253,Ho(CoB)3,6.428571428571429,2.9692299558323607
MatterGen-mp20-base,K2CuO4_relaxed.cif,0.06266591,-0.6330564113733029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2CuO4_relaxed.cif,-1.1370219,K2CuO4,2.2857142857142856,1.8294640678379568
MatterGen-mp20-base,InAu_relaxed.cif,-4.7266483e-05,-7.58287251775285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InAu_relaxed.cif,-0.21111025,InAu,7.0,1.0
MatterGen-mp20-base,HoFe11_relaxed.cif,-0.0011257678,-1.223651725680255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoFe11_relaxed.cif,-0.0377212,HoFe11,8.833333333333334,2.7638539919628333
MatterGen-mp20-base,KFeF3_relaxed.cif,0.99855626,-1.3487606899947917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KFeF3_relaxed.cif,-2.8073275,KFeF3,4.0,2.5298221281347035
MatterGen-mp20-base,K4ZnIn_relaxed.cif,-0.004368834,-0.0299675521585935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4ZnIn_relaxed.cif,0.0072995126,K4ZnIn,3.8333333333333335,2.1921577396609844
MatterGen-mp20-base,K4CuSnPb2Se7_relaxed.cif,0.99936664,-0.0157330692315121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4CuSnPb2Se7_relaxed.cif,-1.0008291,K4CuSnPb2Se7,3.2666666666666666,2.2647050335284034
MatterGen-mp20-base,In2GeSe5_relaxed.cif,1.0000645,-0.1140166280434491,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2GeSe5_relaxed.cif,-0.48383766,In2GeSe5,2.75,1.1989578808281798
MatterGen-mp20-base,KFeSi3O7_relaxed.cif,1.0001444,-0.6031974367554024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KFeSi3O7_relaxed.cif,-2.7952507,KFeSi3O7,2.4166666666666665,1.1149240133549712
MatterGen-mp20-base,KBeF4_relaxed.cif,1.0009848,-0.2211169320468496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBeF4_relaxed.cif,-3.0408535,KBeF4,2.3333333333333335,1.9148542155126762
MatterGen-mp20-base,KGa2PtAu_relaxed.cif,-0.00088593736,-4.7212688528640793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KGa2PtAu_relaxed.cif,-0.4430953,KGa2PtAu,4.6,2.244994432064365
MatterGen-mp20-base,Ho5Ge7Pt6_relaxed.cif,-0.0001065284,-0.0390939962721759,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho5Ge7Pt6_relaxed.cif,-0.9686786,Ho5Ge7Pt6,5.0,1.9148542155126762
MatterGen-mp20-base,InCu4_relaxed.cif,-0.00031298772,-0.0059067666738292,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCu4_relaxed.cif,0.031359598,InCu4,6.9,1.6401219466856725
MatterGen-mp20-base,K2HfZrF14_relaxed.cif,1.0021465,-0.12685858949635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2HfZrF14_relaxed.cif,-3.2017865,K2HfZrF14,2.6666666666666665,2.211083193570267
MatterGen-mp20-base,HfV2O6_relaxed.cif,0.9983659,-1.744328700067878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfV2O6_relaxed.cif,-2.9123445,HfV2O6,2.4444444444444446,1.7069212773041353
MatterGen-mp20-base,Ho2Lu_relaxed.cif,-0.00088125095,-6.566883313584024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Lu_relaxed.cif,0.0055212975,Ho2Lu,12.0,0.0
MatterGen-mp20-base,K2Nb5O13_relaxed.cif,1.0003729,-0.2615176550655491,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Nb5O13_relaxed.cif,-2.9401047,K2Nb5O13,2.55,1.3955285736952865
MatterGen-mp20-base,K2NaErF7_relaxed.cif,0.99972796,-0.909774491021053,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaErF7_relaxed.cif,-3.3175275,K2NaErF7,2.909090909090909,1.729663417312768
MatterGen-mp20-base,KSr3InBi4_relaxed.cif,0.0010930002,-0.032606730752141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSr3InBi4_relaxed.cif,-0.6651275,KSr3InBi4,4.111111111111111,1.7916128329552332
MatterGen-mp20-base,K5Cu3GeS7_relaxed.cif,1.000998,-0.065831799968888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5Cu3GeS7_relaxed.cif,-1.0315338,K5Cu3GeS7,3.8125,2.4550649176752946
MatterGen-mp20-base,K2SrCu3(ClO)3_relaxed.cif,-0.00018210337,-1.1629669798803244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2SrCu3(ClO)3_relaxed.cif,-1.6400665,K2SrCu3(ClO)3,2.4166666666666665,1.3202482931462383
MatterGen-mp20-base,HfCrS4_relaxed.cif,-0.0029079467,-1.2884116458921414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCrS4_relaxed.cif,-1.4213481,HfCrS4,4.0,1.4142135623730951
MatterGen-mp20-base,In6Te9I5_relaxed.cif,0.9979594,-0.6523661071231915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In6Te9I5_relaxed.cif,-0.523007,In6Te9I5,2.85,1.2359207094308275
MatterGen-mp20-base,K7Te9_relaxed.cif,0.99760604,-0.0271674889683878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K7Te9_relaxed.cif,-0.6987543,K7Te9,4.0,3.24037034920393
MatterGen-mp20-base,HfMnV3_relaxed.cif,-0.0011210963,-0.0797357728334418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfMnV3_relaxed.cif,-0.10734519,HfMnV3,4.6,2.2
MatterGen-mp20-base,Ho2MnCoSn7_relaxed.cif,0.00079161674,-0.3091400630356842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2MnCoSn7_relaxed.cif,-0.35243362,Ho2MnCoSn7,4.818181818181818,3.1281182789245916
MatterGen-mp20-base,KNaSm2EuHo2CuS8_relaxed.cif,0.009679932,-0.038824001356856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaSm2EuHo2CuS8_relaxed.cif,-2.0494862,KNaSm2EuHo2CuS8,4.6875,1.7218721642444887
MatterGen-mp20-base,Hg6Se3IBrCl5_relaxed.cif,0.99953413,-0.5296436576760188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg6Se3IBrCl5_relaxed.cif,-0.7236786,Hg6Se3IBrCl5,2.125,0.9270248108869579
MatterGen-mp20-base,K2TlInBr6_relaxed.cif,0.9995854,-0.0383997363174288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2TlInBr6_relaxed.cif,-1.594866,K2TlInBr6,3.0,2.449489742783178
MatterGen-mp20-base,K3VF7_relaxed.cif,0.0036149994,-1.3067842765027864,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3VF7_relaxed.cif,-3.0856843,K3VF7,2.8181818181818183,2.516064091472372
MatterGen-mp20-base,K4Nb2O9_relaxed.cif,0.9986639,-2.46141738771668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Nb2O9_relaxed.cif,-2.3487027,K4Nb2O9,2.3333333333333335,1.577621275493231
MatterGen-mp20-base,In2AgTeS2_relaxed.cif,0.84047115,-3.85652968639184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2AgTeS2_relaxed.cif,-0.6735469,In2AgTeS2,3.3333333333333335,0.7453559924999298
MatterGen-mp20-base,HoLu(SO)2_relaxed.cif,0.0052254125,-5.091496468259258,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoLu(SO)2_relaxed.cif,-2.971534,HoLu(SO)2,4.666666666666667,0.9428090415820634
MatterGen-mp20-base,Ho4Pd3Pt_relaxed.cif,6.0856342e-05,-0.3591842859228563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4Pd3Pt_relaxed.cif,-1.0160397,Ho4Pd3Pt,8.25,0.4330127018922193
MatterGen-mp20-base,K2Ba6Ge_relaxed.cif,0.99655735,-0.798135906553102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Ba6Ge_relaxed.cif,-0.07548001,K2Ba6Ge,4.0,4.546060565661952
MatterGen-mp20-base,HoFeSi_relaxed.cif,-0.00066041574,-4.66369347557203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoFeSi_relaxed.cif,-0.6289896,HoFeSi,5.333333333333333,1.885618083164127
MatterGen-mp20-base,KNO_relaxed.cif,-0.00049854815,-1.5645902993986085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNO_relaxed.cif,-0.8385179,KNO,4.0,4.242640687119285
MatterGen-mp20-base,KBaO_relaxed.cif,0.9990035,-0.4407943918187119,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBaO_relaxed.cif,-1.8348378,KBaO,3.0,0.0
MatterGen-mp20-base,HoSnSeF_relaxed.cif,1.0003048,-1.305611213651202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSnSeF_relaxed.cif,-2.261602,HoSnSeF,4.5,2.598076211353316
MatterGen-mp20-base,KNdCr2CuO7_relaxed.cif,0.9984338,-0.1327195823355447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNdCr2CuO7_relaxed.cif,-2.103745,KNdCr2CuO7,2.5,1.5545631755148024
MatterGen-mp20-base,HfSnPt2_relaxed.cif,0.00010762736,-1.5908937139866963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfSnPt2_relaxed.cif,-0.8377869,HfSnPt2,8.0,0.0
MatterGen-mp20-base,Hg5As6_relaxed.cif,-0.0011325926,-0.0688034675389243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg5As6_relaxed.cif,0.09349996,Hg5As6,2.8181818181818183,1.1134044285378082
MatterGen-mp20-base,K3(OF)4_relaxed.cif,0.009641331,-1.3124164619416707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3(OF)4_relaxed.cif,-1.516524,K3(OF)4,2.090909090909091,1.8317674254190806
MatterGen-mp20-base,K7Bi_relaxed.cif,-0.0036559142,-0.9033927386499744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K7Bi_relaxed.cif,-0.12020309,K7Bi,10.5,1.9364916731037085
MatterGen-mp20-base,K2AsF6_relaxed.cif,1.0022848,-5.216121073128598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2AsF6_relaxed.cif,-2.9013019,K2AsF6,4.0,4.546060565661952
MatterGen-mp20-base,HfH_relaxed.cif,-0.0019677132,-2.7588787148782234,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfH_relaxed.cif,-0.46774086,HfH,2.0,0.0
MatterGen-mp20-base,InTe_relaxed.cif,-0.0012563877,-9.717708760392048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InTe_relaxed.cif,-0.3168424,InTe,6.0,0.0
MatterGen-mp20-base,HoMnGe3_relaxed.cif,-0.001619637,-0.0917723249586381,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMnGe3_relaxed.cif,-0.415603,HoMnGe3,4.6,4.40908153700972
MatterGen-mp20-base,Ho3Ni4Sn2Ge3_relaxed.cif,0.00012070313,-0.57890923391145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Ni4Sn2Ge3_relaxed.cif,-0.6174761,Ho3Ni4Sn2Ge3,5.5,2.958039891549808
MatterGen-mp20-base,HfTa2CuO8_relaxed.cif,1.0004319,-0.5232495526985453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfTa2CuO8_relaxed.cif,-3.0636737,HfTa2CuO8,3.0,1.2909944487358056
MatterGen-mp20-base,KNa5Dy2Cl10_relaxed.cif,1.0001199,-0.0132185776900435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNa5Dy2Cl10_relaxed.cif,-2.3186827,KNa5Dy2Cl10,3.888888888888889,1.5595187608464667
MatterGen-mp20-base,HfCd3_relaxed.cif,-0.002264768,2.4865597568730253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCd3_relaxed.cif,0.018795952,HfCd3,12.0,0.0
MatterGen-mp20-base,KMnF7_relaxed.cif,0.9998015,-0.6277506144910309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMnF7_relaxed.cif,-2.2792294,KMnF7,2.0,1.632993161855452
MatterGen-mp20-base,HgTe4Pb2(BrO)4_relaxed.cif,0.9976535,-0.5291187459750079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgTe4Pb2(BrO)4_relaxed.cif,-1.1915754,HgTe4Pb2(BrO)4,1.6,0.4898979485566357
MatterGen-mp20-base,HfAl7Cr4_relaxed.cif,0.00018565357,-1.706168569114105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfAl7Cr4_relaxed.cif,-0.12866302,HfAl7Cr4,9.166666666666666,0.6871842709362769
MatterGen-mp20-base,HoBiPd2_relaxed.cif,-0.0005750023,-0.8361191234179464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoBiPd2_relaxed.cif,-0.7680831,HoBiPd2,8.0,0.0
MatterGen-mp20-base,K2AgPtO4_relaxed.cif,0.9959804,-0.0486522199952191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2AgPtO4_relaxed.cif,-1.1533256,K2AgPtO4,2.5,1.5
MatterGen-mp20-base,Ho2NiSn3_relaxed.cif,0.0011651963,-2.109404656437984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2NiSn3_relaxed.cif,-0.6451356,Ho2NiSn3,4.833333333333333,3.7155828016013253
MatterGen-mp20-base,HfZr4Ga10Co_relaxed.cif,-0.00025666505,-1.2341382986651306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfZr4Ga10Co_relaxed.cif,-0.5140519,HfZr4Ga10Co,10.1875,2.962658223622833
MatterGen-mp20-base,K4HgAsSe6_relaxed.cif,0.9982655,-0.2784331605554702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4HgAsSe6_relaxed.cif,-0.90375364,K4HgAsSe6,3.0,2.309401076758503
MatterGen-mp20-base,K2NaYb3Cl9_relaxed.cif,0.0021979176,-0.2242110455794136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaYb3Cl9_relaxed.cif,-2.601486,K2NaYb3Cl9,3.8666666666666667,1.667999467092907
MatterGen-mp20-base,KTl3Pt_relaxed.cif,-0.0016729049,-0.5630449795280659,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTl3Pt_relaxed.cif,-0.16357788,KTl3Pt,4.0,2.5298221281347035
MatterGen-mp20-base,KTlICl7_relaxed.cif,1.0013506,-0.3356443757409563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTlICl7_relaxed.cif,-1.1523672,KTlICl7,1.8,1.4000000000000001
MatterGen-mp20-base,K2AlWSCl9_relaxed.cif,1.001326,-0.3519146913529425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2AlWSCl9_relaxed.cif,-1.7957337,K2AlWSCl9,1.6428571428571428,1.1088696211614302
MatterGen-mp20-base,K2TiTlF6_relaxed.cif,8.761883e-05,-1.0587930616285409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2TiTlF6_relaxed.cif,-3.1250875,K2TiTlF6,3.0,2.449489742783178
MatterGen-mp20-base,K3Bi2Cl2O3_relaxed.cif,0.99980927,-0.7934912029541442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Bi2Cl2O3_relaxed.cif,-1.5948154,K3Bi2Cl2O3,2.8,1.4000000000000001
MatterGen-mp20-base,K2Li2GeIO4_relaxed.cif,0.9980577,-0.5581683356365117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Li2GeIO4_relaxed.cif,-2.0474699,K2Li2GeIO4,3.0,1.3416407864998738
MatterGen-mp20-base,Ho2GaSi3Ni_relaxed.cif,-0.0003501959,-0.1813707470126178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2GaSi3Ni_relaxed.cif,-0.73739696,Ho2GaSi3Ni,5.428571428571429,4.403152859263554
MatterGen-mp20-base,K4Ni2O5_relaxed.cif,0.9993018,-2.5013095449148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Ni2O5_relaxed.cif,-1.2759489,K4Ni2O5,3.272727272727273,1.6006197146962737
MatterGen-mp20-base,HoIn5Cu6_relaxed.cif,-0.0005880147,-0.0449012387117708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoIn5Cu6_relaxed.cif,-0.19385555,HoIn5Cu6,7.166666666666667,3.362373500305336
MatterGen-mp20-base,In2Rh_relaxed.cif,-0.00019449368,2.9028454008864487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2Rh_relaxed.cif,-0.34146369,In2Rh,6.0,2.8284271247461903
MatterGen-mp20-base,Ho3CdCu5Ni_relaxed.cif,-0.0004557334,-1.1558423895422374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3CdCu5Ni_relaxed.cif,-0.30226606,Ho3CdCu5Ni,4.4,2.2891046284519194
MatterGen-mp20-base,HfH3_relaxed.cif,-0.0012200959,-12.802324534460828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfH3_relaxed.cif,-0.45183024,HfH3,12.0,0.0
MatterGen-mp20-base,Ho9Co4Si3_relaxed.cif,-0.00045388192,-0.0279640697587908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho9Co4Si3_relaxed.cif,-0.47001535,Ho9Co4Si3,3.5,1.5811388300841898
MatterGen-mp20-base,KNF5_relaxed.cif,0.99881876,-1.1175923732904651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNF5_relaxed.cif,-1.321589,KNF5,2.0,1.1952286093343936
MatterGen-mp20-base,HfCrFe2_relaxed.cif,-0.0003650859,-6.991892183604293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCrFe2_relaxed.cif,-0.2290642,HfCrFe2,8.083333333333334,2.92854723180093
MatterGen-mp20-base,In2BN3Cl2_relaxed.cif,1.0004617,-0.534295616044414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2BN3Cl2_relaxed.cif,-0.6808429,In2BN3Cl2,1.875,0.5994789404140899
MatterGen-mp20-base,InCu2Ge5O12_relaxed.cif,0.99864805,-0.1713329812110653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCu2Ge5O12_relaxed.cif,-1.7837833,InCu2Ge5O12,2.4,1.3564659966250538
MatterGen-mp20-base,Ho2Bi2O7F_relaxed.cif,1.0016397,-6.724245737329532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Bi2O7F_relaxed.cif,-2.6725113,Ho2Bi2O7F,3.0,1.6832508230603465
MatterGen-mp20-base,Ho5AlRe3Si8C_relaxed.cif,-0.00030218065,-0.8559282358418256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho5AlRe3Si8C_relaxed.cif,-0.6365358,Ho5AlRe3Si8C,4.277777777777778,2.206192183518309
MatterGen-mp20-base,Hg2PdAu_relaxed.cif,0.00013173744,-0.1339696746057785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg2PdAu_relaxed.cif,-0.0144842565,Hg2PdAu,8.0,2.0
MatterGen-mp20-base,KYbCl4_relaxed.cif,0.7438525,-0.7647060033096347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KYbCl4_relaxed.cif,-2.2640436,KYbCl4,3.5,2.0615528128088303
MatterGen-mp20-base,Ho2AlSnO6_relaxed.cif,1.0007678,-12.026137649937974,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2AlSnO6_relaxed.cif,-3.351494,Ho2AlSnO6,3.5,1.9621416870348585
MatterGen-mp20-base,K5P3_relaxed.cif,0.009920433,-1.5124177190031038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5P3_relaxed.cif,-0.4145268,K5P3,3.625,2.057759704144291
MatterGen-mp20-base,KReF3_relaxed.cif,0.005048264,-3.650161129652727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KReF3_relaxed.cif,-2.0470622,KReF3,4.8,3.919183588453085
MatterGen-mp20-base,HoHfGe4_relaxed.cif,-0.0007829815,-1.5953220609818015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoHfGe4_relaxed.cif,-0.50500214,HoHfGe4,5.333333333333333,3.7712361663282534
MatterGen-mp20-base,KAg2SbF5_relaxed.cif,1.0020419,-0.0833356940832666,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAg2SbF5_relaxed.cif,-2.1419408,KAg2SbF5,2.111111111111111,1.4487116456005888
MatterGen-mp20-base,KMn(CO3)2_relaxed.cif,0.99710023,-1.5929281470120928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMn(CO3)2_relaxed.cif,-1.8744506,KMn(CO3)2,2.0,1.2649110640673518
MatterGen-mp20-base,Ho5Si3(Pd3Pt)2_relaxed.cif,5.0190836e-05,-0.962509153957198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho5Si3(Pd3Pt)2_relaxed.cif,-1.0330888,Ho5Si3(Pd3Pt)2,4.5625,2.3175620272173947
MatterGen-mp20-base,Ho2Al3Cu4Ni_relaxed.cif,0.00012325495,-0.0347722528746516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Al3Cu4Ni_relaxed.cif,-0.4268645,Ho2Al3Cu4Ni,5.1,1.9209372712298547
MatterGen-mp20-base,HfGaRh4_relaxed.cif,-0.002362974,-0.0545307716621862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfGaRh4_relaxed.cif,-0.72679913,HfGaRh4,11.333333333333334,0.9428090415820634
MatterGen-mp20-base,K2OsCl7O_relaxed.cif,0.99922,-0.0697660845970364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2OsCl7O_relaxed.cif,-1.3208588,K2OsCl7O,1.4545454545454546,1.4373989364401722
MatterGen-mp20-base,KRbPtS3_relaxed.cif,0.99893725,-1.0059319283119249e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbPtS3_relaxed.cif,-1.1729755,KRbPtS3,3.1666666666666665,1.9507833184532706
MatterGen-mp20-base,HoTm5NiSb_relaxed.cif,-0.00051392615,-1.3598023898854497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTm5NiSb_relaxed.cif,-0.41918436,HoTm5NiSb,4.5,1.8027756377319946
MatterGen-mp20-base,KNb3Cr3CuTe10_relaxed.cif,-0.0005826205,-0.2876513763333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNb3Cr3CuTe10_relaxed.cif,-0.5676113,KNb3Cr3CuTe10,4.555555555555555,1.7391639824998364
MatterGen-mp20-base,KNaFeO2_relaxed.cif,0.99777174,-1.824862799125993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaFeO2_relaxed.cif,-1.6261278,KNaFeO2,3.2,0.9797958971132713
MatterGen-mp20-base,K2Zn4Bi3N_relaxed.cif,-0.0016282126,-0.6322574609367662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Zn4Bi3N_relaxed.cif,-0.25947547,K2Zn4Bi3N,3.5,1.91049731745428
MatterGen-mp20-base,KLiCaAsF8_relaxed.cif,1.0015619,-6.152021488329448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiCaAsF8_relaxed.cif,-3.148828,KLiCaAsF8,2.25,1.479019945774904
MatterGen-mp20-base,Ho2GaAg_relaxed.cif,-0.00022126362,-6.978228012249869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2GaAg_relaxed.cif,-0.46665394,Ho2GaAg,8.0,0.0
MatterGen-mp20-base,K3P2Pt3_relaxed.cif,-0.0016814843,-7.220057326476177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3P2Pt3_relaxed.cif,-0.5263667,K3P2Pt3,6.5,5.678908345800274
MatterGen-mp20-base,HoInRh2_relaxed.cif,-0.00075399876,-1.1019560152523653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoInRh2_relaxed.cif,-0.7616683,HoInRh2,8.0,0.0
MatterGen-mp20-base,KPr(CuO2)2_relaxed.cif,-0.0016884468,-1.4280025227936766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KPr(CuO2)2_relaxed.cif,-1.993558,KPr(CuO2)2,4.0,2.449489742783178
MatterGen-mp20-base,K2RbMn2Se5_relaxed.cif,0.9978311,-1.481461547493239e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2RbMn2Se5_relaxed.cif,-0.90080714,K2RbMn2Se5,3.4,2.1071307505705477
MatterGen-mp20-base,HoNi_relaxed.cif,-0.0011374503,-1.032468572752655e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoNi_relaxed.cif,-0.460091,HoNi,4.5,2.5
MatterGen-mp20-base,HoP4Pd5_relaxed.cif,-0.0012545064,-0.0892958160105007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoP4Pd5_relaxed.cif,-0.75744164,HoP4Pd5,4.6,1.2
MatterGen-mp20-base,K2TbEu2F11_relaxed.cif,1.0072565,-0.0326499741857721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2TbEu2F11_relaxed.cif,-3.848272,K2TbEu2F11,4.125,2.315032397181517
MatterGen-mp20-base,K3BaTmPb(AuCl)2_relaxed.cif,-0.0012982152,-0.5019066701599866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3BaTmPb(AuCl)2_relaxed.cif,-1.109751,K3BaTmPb(AuCl)2,3.6,2.2891046284519194
MatterGen-mp20-base,HoB2C_relaxed.cif,-0.00069603696,-1.4577416468139457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoB2C_relaxed.cif,-0.46953252,HoB2C,2.0,1.224744871391589
MatterGen-mp20-base,Ho4(GeIr)3_relaxed.cif,0.00023891032,-0.031495187914111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4(GeIr)3_relaxed.cif,-0.9254682,Ho4(GeIr)3,5.0,2.0976176963403033
MatterGen-mp20-base,KSr5As6_relaxed.cif,0.9978397,-8.360843506535533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSr5As6_relaxed.cif,-0.9907944,KSr5As6,4.833333333333333,2.1921577396609844
MatterGen-mp20-base,KSrCa6PS10_relaxed.cif,1.0016222,-0.086650078134928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSrCa6PS10_relaxed.cif,-1.9316672,KSrCa6PS10,4.105263157894737,1.7440043711348308
MatterGen-mp20-base,K2Ti4Se5N_relaxed.cif,-0.0012670979,-0.0575955836460392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Ti4Se5N_relaxed.cif,-1.4490163,K2Ti4Se5N,3.1666666666666665,2.266911751455907
MatterGen-mp20-base,KNaC3O10_relaxed.cif,0.9997524,-0.0959383266990083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaC3O10_relaxed.cif,-1.6026363,KNaC3O10,1.8666666666666667,1.4079141387961918
MatterGen-mp20-base,KV2OF6_relaxed.cif,1.0006869,-0.301809827944894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KV2OF6_relaxed.cif,-3.0505898,KV2OF6,2.2,1.4352700094407322
MatterGen-mp20-base,InCu_relaxed.cif,-0.0008842051,-1.290456677037738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCu_relaxed.cif,0.074859396,InCu,5.0,1.0
MatterGen-mp20-base,KLiMn2CrO8F_relaxed.cif,0.99943817,-0.1904363227337604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiMn2CrO8F_relaxed.cif,-1.8503257,KLiMn2CrO8F,3.0714285714285716,1.8694646183289143
MatterGen-mp20-base,K2In3CuTe6_relaxed.cif,0.9983822,-0.0912366961364555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2In3CuTe6_relaxed.cif,-0.60592556,K2In3CuTe6,3.5,1.5
MatterGen-mp20-base,K5Na3O5_relaxed.cif,1.0015036,-0.0099301246591637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5Na3O5_relaxed.cif,-1.3454423,K5Na3O5,3.3076923076923075,1.2639751327042297
MatterGen-mp20-base,In7Cu5_relaxed.cif,-0.00049200654,-0.0363119534523842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In7Cu5_relaxed.cif,0.026537433,In7Cu5,5.25,1.6393596310755
MatterGen-mp20-base,KZr3N3O2_relaxed.cif,0.99100125,-3.7405297098319448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KZr3N3O2_relaxed.cif,-2.1740577,KZr3N3O2,3.5555555555555554,1.8324913891634047
MatterGen-mp20-base,K5RbIn2Cu3Se7_relaxed.cif,1.0000556,-0.1389180174087876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5RbIn2Cu3Se7_relaxed.cif,-0.96067834,K5RbIn2Cu3Se7,3.0555555555555554,1.7471316881684875
MatterGen-mp20-base,HoCo2Si3_relaxed.cif,0.00029354542,-0.2332715584385627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCo2Si3_relaxed.cif,-0.68619156,HoCo2Si3,4.833333333333333,2.4776781245530843
MatterGen-mp20-base,K2TaF6_relaxed.cif,1.0015477,-0.7355976852754337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2TaF6_relaxed.cif,-3.408147,K2TaF6,2.5555555555555554,2.2166597048066667
MatterGen-mp20-base,KLiO_relaxed.cif,-0.001598008,-0.0041838006623911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiO_relaxed.cif,-1.7031324,KLiO,5.333333333333333,1.885618083164127
MatterGen-mp20-base,KBaInF7_relaxed.cif,1.0021706,-0.1376583801725723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBaInF7_relaxed.cif,-3.1764925,KBaInF7,2.7,2.4103941586387903
MatterGen-mp20-base,In3Bi5ICl_relaxed.cif,0.00026233867,-0.410471259797095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3Bi5ICl_relaxed.cif,-0.47644368,In3Bi5ICl,4.1,1.5132745950421556
MatterGen-mp20-base,KAgMoCl7_relaxed.cif,0.9997815,-0.1603880868053415,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAgMoCl7_relaxed.cif,-1.4290677,KAgMoCl7,1.9,1.374772708486752
MatterGen-mp20-base,Ho3ZnFe2_relaxed.cif,-0.0020562112,-1.0644350533122142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3ZnFe2_relaxed.cif,0.004942164,Ho3ZnFe2,8.0,0.0
MatterGen-mp20-base,KP2HPb2O9_relaxed.cif,1.000424,-0.2861702554494635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KP2HPb2O9_relaxed.cif,-2.2209022,KP2HPb2O9,2.2,1.5999999999999999
MatterGen-mp20-base,HoAsPd4_relaxed.cif,0.00011269748,-0.7303104347416796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAsPd4_relaxed.cif,-0.75480103,HoAsPd4,7.166666666666667,3.3870669054835956
MatterGen-mp20-base,K2TlSiCl6_relaxed.cif,0.99933624,-5.02699880497528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2TlSiCl6_relaxed.cif,-1.8135626,K2TlSiCl6,2.6,2.0591260281974
MatterGen-mp20-base,K2MnF7_relaxed.cif,0.9991114,-0.4926846782802991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2MnF7_relaxed.cif,-2.6251063,K2MnF7,2.6,2.244994432064365
MatterGen-mp20-base,KCl3O8_relaxed.cif,0.9996463,-0.6336748614481688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCl3O8_relaxed.cif,-0.8470094,KCl3O8,1.75,1.2332207155790618
MatterGen-mp20-base,HfAl4_relaxed.cif,0.00016165525,-1.7948378536427706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfAl4_relaxed.cif,-0.33550373,HfAl4,12.0,0.0
MatterGen-mp20-base,In2Ag7Te3_relaxed.cif,-0.0006277077,-0.0785360593192052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2Ag7Te3_relaxed.cif,-0.002006963,In2Ag7Te3,9.166666666666666,1.9075871903765995
MatterGen-mp20-base,Ho5Sb4_relaxed.cif,-0.0017326027,-8.904935183766645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho5Sb4_relaxed.cif,-1.0721128,Ho5Sb4,6.444444444444445,1.1653431646335017
MatterGen-mp20-base,KOs(CN2)3_relaxed.cif,0.0022905655,-9.863348203182822e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KOs(CN2)3_relaxed.cif,-0.1208213,KOs(CN2)3,2.1818181818181817,1.8497263590341644
MatterGen-mp20-base,KH2OF_relaxed.cif,1.000858,-0.3438083308225447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KH2OF_relaxed.cif,-2.0498307,KH2OF,2.8,2.6381811916545836
MatterGen-mp20-base,KLaTaN4O11_relaxed.cif,0.99900484,-0.1221835571285564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLaTaN4O11_relaxed.cif,-1.7521447,KLaTaN4O11,1.8333333333333333,1.4624940645653537
MatterGen-mp20-base,Ho2In2Cu_relaxed.cif,7.831305e-05,-0.6548363604468764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2In2Cu_relaxed.cif,-0.42014825,Ho2In2Cu,4.4,3.2
MatterGen-mp20-base,HoFe5(ReSi2)2_relaxed.cif,-0.00047278777,-0.9346255895792244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoFe5(ReSi2)2_relaxed.cif,-0.41339222,HoFe5(ReSi2)2,5.5,1.6583123951777
MatterGen-mp20-base,In2FePt_relaxed.cif,-0.00093282014,-0.945068685224984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2FePt_relaxed.cif,-0.0053824037,In2FePt,7.0,0.7071067811865476
MatterGen-mp20-base,In6Co_relaxed.cif,-0.00090524554,-7.0016166202098e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In6Co_relaxed.cif,0.010767505,In6Co,2.2857142857142856,2.3733211036908783
MatterGen-mp20-base,Ho5Cd4Au7_relaxed.cif,-0.0010006502,-0.3541908624869651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho5Cd4Au7_relaxed.cif,-0.68631136,Ho5Cd4Au7,6.5625,1.8016919131749467
MatterGen-mp20-base,KTeHO4_relaxed.cif,0.9996196,-0.7714053155683246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTeHO4_relaxed.cif,-1.6610664,KTeHO4,2.0714285714285716,1.4374722712498649
MatterGen-mp20-base,K4Bi4PdAu_relaxed.cif,-0.0014094859,-0.2876465286706011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Bi4PdAu_relaxed.cif,-0.38823152,K4Bi4PdAu,4.4,2.870540018881465
MatterGen-mp20-base,Ho2Si3_relaxed.cif,-0.00019226968,-0.0652629493984157,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Si3_relaxed.cif,-0.7101426,Ho2Si3,4.8,3.54400902933387
MatterGen-mp20-base,KNdSe2_relaxed.cif,0.99776995,-1.1037586936431665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNdSe2_relaxed.cif,-1.9132662,KNdSe2,4.5,1.5
MatterGen-mp20-base,K3Li2CuAs2_relaxed.cif,-0.001021497,-0.0998781892746014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Li2CuAs2_relaxed.cif,-0.4673032,K3Li2CuAs2,3.875,1.899835519196333
MatterGen-mp20-base,Ho2GaNi4As3_relaxed.cif,-0.0007221699,-1.023436171444815e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2GaNi4As3_relaxed.cif,-0.7992073,Ho2GaNi4As3,6.8,4.621688003316537
MatterGen-mp20-base,Ho2Ni_relaxed.cif,-0.0009401217,-0.0227541904447505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Ni_relaxed.cif,-0.31837547,Ho2Ni,3.7777777777777777,1.8724777273725242
MatterGen-mp20-base,HfAg5S6_relaxed.cif,1.0008416,-0.1397557658676908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfAg5S6_relaxed.cif,-0.7277523,HfAg5S6,4.0,0.816496580927726
MatterGen-mp20-base,I5O13_relaxed.cif,0.9983877,-0.8401020935614645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/I5O13_relaxed.cif,-0.7361839,I5O13,1.5,0.7637626158259734
MatterGen-mp20-base,KRb(CuI2)2_relaxed.cif,-0.0006957948,-1.7736347935595362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb(CuI2)2_relaxed.cif,-0.7360835,KRb(CuI2)2,4.0,2.449489742783178
MatterGen-mp20-base,K2BiRuO6_relaxed.cif,0.9932134,-1.1335767266244732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2BiRuO6_relaxed.cif,-1.6363636,K2BiRuO6,2.8,2.85657137141714
MatterGen-mp20-base,Ho5Tm2Lu_relaxed.cif,-0.0007758625,-0.409092879851413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho5Tm2Lu_relaxed.cif,0.011863753,Ho5Tm2Lu,12.0,0.0
MatterGen-mp20-base,In4Ag3Te4As_relaxed.cif,1.0020769,-0.0745584566874704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In4Ag3Te4As_relaxed.cif,-0.32940388,In4Ag3Te4As,3.4166666666666665,1.1873172373979173
MatterGen-mp20-base,Hg2S_relaxed.cif,1.0003704,-0.2855889071175334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg2S_relaxed.cif,-0.124252945,Hg2S,3.0,1.4142135623730951
MatterGen-mp20-base,HoTmIn2_relaxed.cif,-0.00018486753,-6.266920407121558e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTmIn2_relaxed.cif,-0.4118826,HoTmIn2,8.0,0.0
MatterGen-mp20-base,InTe7Mo3W_relaxed.cif,0.2541726,-3.412893024361271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InTe7Mo3W_relaxed.cif,-0.20630178,InTe7Mo3W,4.75,1.920286436967152
MatterGen-mp20-base,K3NaTb2C3O11_relaxed.cif,0.99915457,-0.8668211158398249,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3NaTb2C3O11_relaxed.cif,-2.5003636,K3NaTb2C3O11,1.85,1.061838029079765
MatterGen-mp20-base,In2CuRu_relaxed.cif,-0.001883734,-1.3523838453538688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2CuRu_relaxed.cif,0.029814243,In2CuRu,8.0,0.0
MatterGen-mp20-base,K3SnSb4_relaxed.cif,0.9993068,-0.0455675801116014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3SnSb4_relaxed.cif,-0.37322652,K3SnSb4,4.25,2.537222891273055
MatterGen-mp20-base,HfSnPd2_relaxed.cif,-7.274747e-05,-1.0996582670475628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfSnPd2_relaxed.cif,-0.72832537,HfSnPd2,8.0,0.0
MatterGen-mp20-base,HgH7(Cl4O)2_relaxed.cif,1.0004196,-0.3159536021081713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgH7(Cl4O)2_relaxed.cif,-0.89991724,HgH7(Cl4O)2,1.1666666666666667,0.3726779962499649
MatterGen-mp20-base,HfZrSc4(VSi2)4_relaxed.cif,0.00012423843,-1.492175977562255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfZrSc4(VSi2)4_relaxed.cif,-0.7497189,HfZrSc4(VSi2)4,5.888888888888889,1.9688939051854832
MatterGen-mp20-base,KCoF8_relaxed.cif,1.0021625,-0.4513642913487605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCoF8_relaxed.cif,-1.6832179,KCoF8,2.0,1.7888543819998317
MatterGen-mp20-base,KCd2O3_relaxed.cif,1.0016769,-0.9529236546124146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCd2O3_relaxed.cif,-1.3245106,KCd2O3,4.666666666666667,1.7950549357115013
MatterGen-mp20-base,Ho2NiGe6_relaxed.cif,-0.00090823695,-0.1822216183862981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2NiGe6_relaxed.cif,-0.53551173,Ho2NiGe6,5.555555555555555,3.337034981706935
MatterGen-mp20-base,InGa2CuSe4_relaxed.cif,1.00019,-0.0887830849904817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGa2CuSe4_relaxed.cif,-0.50769866,InGa2CuSe4,3.5,0.5
MatterGen-mp20-base,HfCoNiSn_relaxed.cif,7.3455274e-05,-6.392140214907983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCoNiSn_relaxed.cif,-0.46665332,HfCoNiSn,8.0,0.0
MatterGen-mp20-base,KBa4(BiO4)2_relaxed.cif,0.99118984,-0.0665997352205806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBa4(BiO4)2_relaxed.cif,-2.321883,KBa4(BiO4)2,2.533333333333333,1.7074997966487595
MatterGen-mp20-base,K2TlSe8O_relaxed.cif,1.0001019,-0.2548425503873144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2TlSe8O_relaxed.cif,-0.7727606,K2TlSe8O,1.6666666666666667,1.3743685418725533
MatterGen-mp20-base,KAgGeTe2_relaxed.cif,0.99830556,-0.0523321106709263,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAgGeTe2_relaxed.cif,-0.4540833,KAgGeTe2,4.8,1.6
MatterGen-mp20-base,K3Dy(AsO4)2_relaxed.cif,1.0002904,-0.3647966221062697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Dy(AsO4)2_relaxed.cif,-2.3866425,K3Dy(AsO4)2,2.357142857142857,1.630387458644761
MatterGen-mp20-base,InBi2O5_relaxed.cif,-0.0011248365,-10.919841961532864,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InBi2O5_relaxed.cif,-1.6669106,InBi2O5,4.25,1.1989578808281798
MatterGen-mp20-base,K2V3Se4_relaxed.cif,-0.0014747195,-1.590709042293886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2V3Se4_relaxed.cif,-1.0447477,K2V3Se4,4.666666666666667,2.494438257849294
MatterGen-mp20-base,HoAl4C_relaxed.cif,0.0013811626,-2.152861194784889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAl4C_relaxed.cif,-0.31722376,HoAl4C,4.333333333333333,3.4480268109295333
MatterGen-mp20-base,ICl2_relaxed.cif,1.0001354,-2.114148256863504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/ICl2_relaxed.cif,-0.48571673,ICl2,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,Ho2ZrCuGe6_relaxed.cif,-0.00063717365,-8.422995014938528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2ZrCuGe6_relaxed.cif,-0.56981874,Ho2ZrCuGe6,8.0,3.3466401061363023
MatterGen-mp20-base,Hf8N9O_relaxed.cif,0.9991969,-0.0811211282751015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf8N9O_relaxed.cif,-2.0519452,Hf8N9O,5.111111111111111,0.8089010988089463
MatterGen-mp20-base,HoMgTl2_relaxed.cif,-0.0005997829,-5.561176372647991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMgTl2_relaxed.cif,-0.21344683,HoMgTl2,12.0,0.0
MatterGen-mp20-base,Ho2GaIr2_relaxed.cif,-0.00027279183,-2.1958434416007685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2GaIr2_relaxed.cif,-0.88575864,Ho2GaIr2,4.4,1.3564659966250536
MatterGen-mp20-base,KBa4FeN4_relaxed.cif,0.34267822,-0.2459244891065903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBa4FeN4_relaxed.cif,-0.63558,KBa4FeN4,2.2,1.1661903789690602
MatterGen-mp20-base,HfScC2_relaxed.cif,-0.0024678856,-2.519061013905343e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfScC2_relaxed.cif,-0.6595795,HfScC2,6.0,0.0
MatterGen-mp20-base,Ho4C5Cl3_relaxed.cif,1.0005605,-0.1772015703841524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4C5Cl3_relaxed.cif,-1.1306492,Ho4C5Cl3,2.5,1.7559422921421233
MatterGen-mp20-base,K2NaLiCl6_relaxed.cif,1.0005794,-0.354383084026535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaLiCl6_relaxed.cif,-1.8331468,K2NaLiCl6,2.6,1.9078784028338915
MatterGen-mp20-base,K2NaAgCl6_relaxed.cif,0.99997044,-0.6732156335848584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaAgCl6_relaxed.cif,-1.6846882,K2NaAgCl6,2.4,2.009975124224178
MatterGen-mp20-base,IrRuRh2_relaxed.cif,-0.0017483197,-5.78599762037344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/IrRuRh2_relaxed.cif,-0.024574205,IrRuRh2,12.0,0.0
MatterGen-mp20-base,Ho2Er3CuO8_relaxed.cif,1.0006082,-0.2932637587687725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Er3CuO8_relaxed.cif,-3.6099021,Ho2Er3CuO8,3.857142857142857,1.6413036132965795
MatterGen-mp20-base,HoLu2Ru_relaxed.cif,-0.00092712045,-0.7959657318500715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoLu2Ru_relaxed.cif,-0.3509368,HoLu2Ru,3.0,1.7320508075688772
MatterGen-mp20-base,KRb_relaxed.cif,-0.004635267,-0.663630201725541,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb_relaxed.cif,-0.0037353635,KRb,12.0,0.0
MatterGen-mp20-base,InAgHg5As2AuO8_relaxed.cif,0.99863493,-0.053835241869189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InAgHg5As2AuO8_relaxed.cif,-1.000106,InAgHg5As2AuO8,2.0555555555555554,1.2680791345014808
MatterGen-mp20-base,K2Li5EuO7_relaxed.cif,0.98983014,-0.0367432274212432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Li5EuO7_relaxed.cif,-1.9632952,K2Li5EuO7,3.2,1.222020185321557
MatterGen-mp20-base,Ho5Sb3O_relaxed.cif,-0.0005712211,-0.7656857175858915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho5Sb3O_relaxed.cif,-1.6090953,Ho5Sb3O,5.444444444444445,2.4993826398226653
MatterGen-mp20-base,HoSe3O_relaxed.cif,0.9994695,-0.8522571374482499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSe3O_relaxed.cif,-1.9489646,HoSe3O,2.4,1.3564659966250536
MatterGen-mp20-base,KRb2GdCl6_relaxed.cif,0.999941,-1.5479187953253588,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb2GdCl6_relaxed.cif,-2.5323646,KRb2GdCl6,4.2,4.354308211415448
MatterGen-mp20-base,Hf5Zr_relaxed.cif,0.00029731914,-8.300282606991756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf5Zr_relaxed.cif,-0.015107736,Hf5Zr,12.0,0.0
MatterGen-mp20-base,K2NaLaCu6S7O_relaxed.cif,1.0015624,-0.0220714021618002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaLaCu6S7O_relaxed.cif,-1.0669103,K2NaLaCu6S7O,2.2777777777777777,0.9312808119022339
MatterGen-mp20-base,K4Co2F13_relaxed.cif,0.9997014,-0.8856209009032524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Co2F13_relaxed.cif,-2.3932314,K4Co2F13,2.3157894736842106,2.0275116088692866
MatterGen-mp20-base,K3Na3(GeAs2)2_relaxed.cif,0.99914134,-0.0828248422272329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Na3(GeAs2)2_relaxed.cif,-0.41811925,K3Na3(GeAs2)2,3.5,2.4664414311581235
MatterGen-mp20-base,Ho7Lu_relaxed.cif,-0.00085162,-0.3451493656950992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho7Lu_relaxed.cif,0.01711312,Ho7Lu,12.0,0.0
MatterGen-mp20-base,K4Sn3_relaxed.cif,0.9972602,-6.0360748771418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Sn3_relaxed.cif,-0.14361396,K4Sn3,5.714285714285714,4.164965639175215
MatterGen-mp20-base,KLiNbVCoO7_relaxed.cif,0.9985901,-0.6002777325585991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiNbVCoO7_relaxed.cif,-2.39845,KLiNbVCoO7,3.0833333333333335,2.0598678490513795
MatterGen-mp20-base,HfGa_relaxed.cif,-0.00047901645,-8.252413159810295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfGa_relaxed.cif,-0.4698308,HfGa,12.0,0.0
MatterGen-mp20-base,HoTi6O13_relaxed.cif,0.0019176044,-3.3557116077672977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTi6O13_relaxed.cif,-3.4642553,HoTi6O13,2.75,1.299038105676658
MatterGen-mp20-base,K3As2_relaxed.cif,0.94903255,-1.3471028149790638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3As2_relaxed.cif,-0.4904033,K3As2,4.4,2.870540018881465
MatterGen-mp20-base,HoAlFe2_relaxed.cif,-0.00015477836,-3.8751596008341993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAlFe2_relaxed.cif,-0.05341588,HoAlFe2,8.0,0.0
MatterGen-mp20-base,K2AlHgCl6_relaxed.cif,-0.0024567172,-1.7710795058131856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2AlHgCl6_relaxed.cif,-1.9005996,K2AlHgCl6,4.2,4.354308211415448
MatterGen-mp20-base,HoErGe6_relaxed.cif,-0.0006878376,-7.707773823959257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoErGe6_relaxed.cif,-0.4475247,HoErGe6,3.5,3.774917217635375
MatterGen-mp20-base,KRb2PrCl5_relaxed.cif,1.0008247,-1.134121027388685,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb2PrCl5_relaxed.cif,-2.5095897,KRb2PrCl5,2.7777777777777777,1.9876159799998132
MatterGen-mp20-base,KMnFeP2_relaxed.cif,-0.0014946759,-0.2548246846536413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMnFeP2_relaxed.cif,-0.55974233,KMnFeP2,4.8,1.6000000000000003
MatterGen-mp20-base,KF3_relaxed.cif,0.99944186,-0.7898782349596104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KF3_relaxed.cif,-1.8301713,KF3,2.5,2.0615528128088303
MatterGen-mp20-base,HoMoO4_relaxed.cif,1.0000193,-2.849980380696723e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMoO4_relaxed.cif,-2.9705625,HoMoO4,2.6666666666666665,2.6246692913372702
MatterGen-mp20-base,K3Hf2F13_relaxed.cif,1.0016122,-0.275637523878346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Hf2F13_relaxed.cif,-3.6515338,K3Hf2F13,2.2222222222222223,2.0153730163574504
MatterGen-mp20-base,K2YbGeS4_relaxed.cif,0.9998189,-0.0541075628333339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2YbGeS4_relaxed.cif,-1.434486,K2YbGeS4,2.625,1.2686114456365274
MatterGen-mp20-base,KNa7Ce(Cl3O2)2_relaxed.cif,1.0013752,-0.1117708644349819,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNa7Ce(Cl3O2)2_relaxed.cif,-2.175535,KNa7Ce(Cl3O2)2,3.0526315789473686,1.5380672838107852
MatterGen-mp20-base,HfMgZnO4_relaxed.cif,0.9956515,-0.1555900860518526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfMgZnO4_relaxed.cif,-3.0272932,HfMgZnO4,4.142857142857143,1.6413036132965795
MatterGen-mp20-base,K2Cr3O3F10_relaxed.cif,1.001119,-0.9620172802493628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Cr3O3F10_relaxed.cif,-2.4868226,K2Cr3O3F10,1.8333333333333333,1.462494064565354
MatterGen-mp20-base,K2LiNiF6_relaxed.cif,0.9986414,-1.9281582813647253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2LiNiF6_relaxed.cif,-2.6845443,K2LiNiF6,4.2,2.85657137141714
MatterGen-mp20-base,In5Co_relaxed.cif,-0.00085543096,-6.560930588888479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In5Co_relaxed.cif,-0.004548356,In5Co,4.0,2.70801280154532
MatterGen-mp20-base,In9CuTe7SN2_relaxed.cif,0.9980271,-0.1550690954440265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In9CuTe7SN2_relaxed.cif,-0.3534301,In9CuTe7SN2,2.0,1.140175425099138
MatterGen-mp20-base,KNa2PHO_relaxed.cif,-0.0031798258,-1.0678400280241484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNa2PHO_relaxed.cif,-0.95493126,KNa2PHO,1.8333333333333333,1.0671873729054748
MatterGen-mp20-base,K2TbPrSmO6_relaxed.cif,0.42582676,-0.1647830390404426,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2TbPrSmO6_relaxed.cif,-2.9283414,K2TbPrSmO6,3.3636363636363638,1.6663911618021239
MatterGen-mp20-base,HoLuMn2_relaxed.cif,-0.002312567,-0.7411160119245463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoLuMn2_relaxed.cif,0.20365849,HoLuMn2,8.0,0.0
MatterGen-mp20-base,HfZrSeS_relaxed.cif,-0.00064361095,-2.379294189450152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfZrSeS_relaxed.cif,-1.6210299,HfZrSeS,4.5,1.5
MatterGen-mp20-base,K2Cd2F7_relaxed.cif,0.99965954,7.553921766646714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Cd2F7_relaxed.cif,-2.6334262,K2Cd2F7,3.8181818181818183,2.4052284646041735
MatterGen-mp20-base,InFePbF7_relaxed.cif,1.0004314,-0.7278677148129091,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InFePbF7_relaxed.cif,-2.678738,InFePbF7,3.0,1.7888543819998317
MatterGen-mp20-base,In3N2O3_relaxed.cif,0.996935,-1.2692657660368472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3N2O3_relaxed.cif,-1.1698033,In3N2O3,3.25,1.5612494995995996
MatterGen-mp20-base,Ho4Ge5_relaxed.cif,-0.0011723079,-0.2569074852975336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4Ge5_relaxed.cif,-0.7898395,Ho4Ge5,5.333333333333333,1.247219128924647
MatterGen-mp20-base,KMnBeFePH3_relaxed.cif,0.12209971,-2.274238007298676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMnBeFePH3_relaxed.cif,-0.28531927,KMnBeFePH3,2.875,1.2686114456365274
MatterGen-mp20-base,KLi2O2_relaxed.cif,0.9961728,-0.4183334429441194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLi2O2_relaxed.cif,-1.8028278,KLi2O2,6.4,4.800000000000001
MatterGen-mp20-base,Hf9Co3Sn8_relaxed.cif,0.00042806193,-0.3876214106235777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf9Co3Sn8_relaxed.cif,-0.4499054,Hf9Co3Sn8,3.55,2.011839953873071
MatterGen-mp20-base,KSiRh2C_relaxed.cif,-0.00095388293,-0.1177413517379613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSiRh2C_relaxed.cif,-0.16778186,KSiRh2C,4.8,3.7094473981982814
MatterGen-mp20-base,KRh(NO4)2_relaxed.cif,0.9974946,-1.251827476772305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRh(NO4)2_relaxed.cif,-1.0410504,KRh(NO4)2,1.8333333333333333,1.2801909579781012
MatterGen-mp20-base,HfTaSnSb5_relaxed.cif,-8.273125e-05,-1.6567824968524942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfTaSnSb5_relaxed.cif,-0.23085105,HfTaSnSb5,5.625,3.739568825412898
MatterGen-mp20-base,HoLuAu2_relaxed.cif,-0.00068453327,-5.203935374563705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoLuAu2_relaxed.cif,-0.8706962,HoLuAu2,8.0,0.0
MatterGen-mp20-base,HfMn2Os_relaxed.cif,-0.0014301017,-2.5110723224687264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfMn2Os_relaxed.cif,-0.2531053,HfMn2Os,8.0,0.0
MatterGen-mp20-base,HfZr2_relaxed.cif,0.0007509701,-0.16582151773081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfZr2_relaxed.cif,0.005090967,HfZr2,12.0,0.0
MatterGen-mp20-base,KSr3LaRuO9_relaxed.cif,0.99994576,-0.826364627517062,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSr3LaRuO9_relaxed.cif,-2.5518634,KSr3LaRuO9,3.4,2.0912516188477497
MatterGen-mp20-base,InTe6Mo2W_relaxed.cif,0.18542752,-2.666378157242224,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InTe6Mo2W_relaxed.cif,-0.3122119,InTe6Mo2W,4.6,2.244994432064365
MatterGen-mp20-base,HoF2_relaxed.cif,1.0001252,-3.5509417494459137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoF2_relaxed.cif,-3.6717055,HoF2,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,K2NaAlBr6_relaxed.cif,0.999642,-0.5372202537170718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaAlBr6_relaxed.cif,-1.8056675,K2NaAlBr6,3.0,2.449489742783178
MatterGen-mp20-base,Hf7Al2SnOs10_relaxed.cif,-0.00035348535,-1.1903523292363861e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf7Al2SnOs10_relaxed.cif,-0.5808114,Hf7Al2SnOs10,7.15,1.8241436346954698
MatterGen-mp20-base,KBa2Ir3(N2O)2_relaxed.cif,-0.00065624714,-1.0856257352409626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBa2Ir3(N2O)2_relaxed.cif,-0.7212292,KBa2Ir3(N2O)2,2.6666666666666665,1.1785113019775793
MatterGen-mp20-base,K7Bi2_relaxed.cif,0.9695672,-0.4600151155491461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K7Bi2_relaxed.cif,-0.31406474,K7Bi2,5.666666666666667,2.357022603955158
MatterGen-mp20-base,In3SnRh4_relaxed.cif,0.00021208823,-7.492173948032895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In3SnRh4_relaxed.cif,-0.41882592,In3SnRh4,8.0,0.0
MatterGen-mp20-base,K3Cl3O_relaxed.cif,0.99889684,-0.0222840955958109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Cl3O_relaxed.cif,-1.8882442,K3Cl3O,4.142857142857143,2.2314999074019015
MatterGen-mp20-base,KLi3BiSb2Te_relaxed.cif,0.99113894,-0.1629736758233414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLi3BiSb2Te_relaxed.cif,-0.67257893,KLi3BiSb2Te,5.875,3.585997071945263
MatterGen-mp20-base,K3PdCl3O_relaxed.cif,0.9962964,-0.2748628659844961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3PdCl3O_relaxed.cif,-1.7496972,K3PdCl3O,3.75,2.331844763272204
MatterGen-mp20-base,In2SeS_relaxed.cif,0.9988526,-0.8761376732141317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2SeS_relaxed.cif,-0.73779726,In2SeS,4.5,1.5
MatterGen-mp20-base,KCeSbTe2PSe3_relaxed.cif,0.99828243,-0.7439797330977505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCeSbTe2PSe3_relaxed.cif,-0.9967489,KCeSbTe2PSe3,2.4444444444444446,1.640535895581489
MatterGen-mp20-base,HfP2_relaxed.cif,-0.0005450174,-1.470185762098574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfP2_relaxed.cif,-0.6487796,HfP2,6.083333333333333,2.5644470922381863
MatterGen-mp20-base,K2NaLi3(BeH5)2_relaxed.cif,0.9979677,-2.7086173063338843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaLi3(BeH5)2_relaxed.cif,-0.31701744,K2NaLi3(BeH5)2,3.888888888888889,3.7548322774924
MatterGen-mp20-base,K3Mn(HCl)3_relaxed.cif,0.9965689,-7.396220881969589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Mn(HCl)3_relaxed.cif,-1.3464576,K3Mn(HCl)3,3.8,2.9597297173897488
MatterGen-mp20-base,HoMnTe2_relaxed.cif,0.0006145686,-5.2720807861608856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMnTe2_relaxed.cif,-0.86241996,HoMnTe2,6.0,0.0
MatterGen-mp20-base,K2Cr3O7_relaxed.cif,1.0002482,-1.5982827568931297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Cr3O7_relaxed.cif,-1.9923942,K2Cr3O7,2.5,1.707825127659933
MatterGen-mp20-base,K2NaAlF7_relaxed.cif,1.0012453,-0.2841902719032972,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2NaAlF7_relaxed.cif,-3.2113016,K2NaAlF7,2.8181818181818183,2.442732516826255
MatterGen-mp20-base,HgPbS2_relaxed.cif,0.998175,-0.4890184527094962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgPbS2_relaxed.cif,-0.6049813,HgPbS2,2.75,1.0897247358851685
MatterGen-mp20-base,KCoRuN2_relaxed.cif,0.001177676,-0.1191771672180691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCoRuN2_relaxed.cif,-0.17783053,KCoRuN2,3.2,0.39999999999999997
MatterGen-mp20-base,KTi2O4_relaxed.cif,-0.0012619533,-2.039232818837007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTi2O4_relaxed.cif,-3.1258402,KTi2O4,4.571428571428571,1.9166296949998198
MatterGen-mp20-base,K2MnO3_relaxed.cif,0.9981407,-1.8460201718691533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2MnO3_relaxed.cif,-1.9144943,K2MnO3,3.1666666666666665,2.1147629234082532
MatterGen-mp20-base,HoLu_relaxed.cif,-0.0006079674,-0.021150353296255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoLu_relaxed.cif,0.005267784,HoLu,12.0,0.0
MatterGen-mp20-base,K3BiF6_relaxed.cif,1.0005836,-1.3711832550713012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3BiF6_relaxed.cif,-2.9280457,K3BiF6,2.1,1.6401219466856725
MatterGen-mp20-base,KRb2AgCl6_relaxed.cif,-0.0022649504,-3.946338407922414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb2AgCl6_relaxed.cif,-1.7493055,KRb2AgCl6,4.0,3.3166247903554
MatterGen-mp20-base,HfZrTa2(NiP)4_relaxed.cif,-0.0007106289,-0.0708749535925445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfZrTa2(NiP)4_relaxed.cif,-0.94174933,HfZrTa2(NiP)4,5.583333333333333,2.9568658332016953
MatterGen-mp20-base,HoAl4Ru_relaxed.cif,-0.00069815293,-7.349903966578622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAl4Ru_relaxed.cif,-0.64448506,HoAl4Ru,7.333333333333333,0.7453559924999298
MatterGen-mp20-base,HfP3W2_relaxed.cif,0.00063797086,-0.9916468216641569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfP3W2_relaxed.cif,-0.62512225,HfP3W2,6.0,0.0
MatterGen-mp20-base,KBiS2_relaxed.cif,1.0000472,-1.052162134858474e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBiS2_relaxed.cif,-1.0417507,KBiS2,4.5,1.5
MatterGen-mp20-base,K2InAg4Sb2S7_relaxed.cif,0.999274,-0.2472653089530297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2InAg4Sb2S7_relaxed.cif,-0.7634617,K2InAg4Sb2S7,3.1875,0.9499177595981665
MatterGen-mp20-base,KAlInCl7_relaxed.cif,1.0012798,-0.2643304987962019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAlInCl7_relaxed.cif,-1.9143479,KAlInCl7,2.1,1.7578395831246947
MatterGen-mp20-base,HoTmO3_relaxed.cif,1.0008336,-0.1776349128292,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTmO3_relaxed.cif,-4.0164165,HoTmO3,4.1,1.3
MatterGen-mp20-base,K5TbH2F12_relaxed.cif,0.999632,-1.041631390176301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5TbH2F12_relaxed.cif,-2.9664087,K5TbH2F12,3.2,3.1559467676119
MatterGen-mp20-base,HoMn4Al7_relaxed.cif,-0.000768777,-0.0938291578678853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMn4Al7_relaxed.cif,-0.30106285,HoMn4Al7,5.0,2.1213203435596424
MatterGen-mp20-base,KRbCaNb2O6F_relaxed.cif,1.0004613,-0.3046218148401545,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbCaNb2O6F_relaxed.cif,-3.0355034,KRbCaNb2O6F,2.4166666666666665,1.3819269959814167
MatterGen-mp20-base,KLiAs2(O3F)2_relaxed.cif,1.0019374,-0.485921715763069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiAs2(O3F)2_relaxed.cif,-1.9312367,KLiAs2(O3F)2,1.9166666666666667,1.3819269959814167
MatterGen-mp20-base,HfZr4Ga2As6Ru7_relaxed.cif,0.00038634986,-0.6636586519960082,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfZr4Ga2As6Ru7_relaxed.cif,-0.6836096,HfZr4Ga2As6Ru7,5.9,1.7578395831246945
MatterGen-mp20-base,HfGaFeCo_relaxed.cif,-0.0008213073,2.918150335386385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfGaFeCo_relaxed.cif,-0.3558691,HfGaFeCo,8.0,0.0
MatterGen-mp20-base,K4Co(IrO4)2_relaxed.cif,-0.001267299,-0.085507057217348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Co(IrO4)2_relaxed.cif,-1.5278288,K4Co(IrO4)2,2.466666666666667,1.3597385369580761
MatterGen-mp20-base,KEu2S3_relaxed.cif,-0.001189962,-1.51944514563117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KEu2S3_relaxed.cif,-2.017237,KEu2S3,5.333333333333333,0.9428090415820634
MatterGen-mp20-base,K2RbAsIBr5_relaxed.cif,0.9983562,-2.594806382152111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2RbAsIBr5_relaxed.cif,-1.4967322,K2RbAsIBr5,3.3,2.5317977802344327
MatterGen-mp20-base,KBr3(NF)3_relaxed.cif,0.9973265,-0.2968812894467524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBr3(NF)3_relaxed.cif,-0.9106395,KBr3(NF)3,1.5,0.806225774829855
MatterGen-mp20-base,HoNiB_relaxed.cif,-0.0013366751,-1.778033455121964e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoNiB_relaxed.cif,-0.51335275,HoNiB,6.0,4.242640687119285
MatterGen-mp20-base,In2AgO5_relaxed.cif,0.9965526,-0.4194000669785788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2AgO5_relaxed.cif,-1.3479985,In2AgO5,3.25,1.920286436967152
MatterGen-mp20-base,HfFe3As4_relaxed.cif,-0.0004326664,-0.0461462299499651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfFe3As4_relaxed.cif,-0.32290804,HfFe3As4,5.125,1.2686114456365274
MatterGen-mp20-base,InAu2_relaxed.cif,0.0003492646,-0.0323180511944516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InAu2_relaxed.cif,-0.14938511,InAu2,8.0,0.0
MatterGen-mp20-base,InCu3NiGe2_relaxed.cif,-0.0003246963,-0.0390042890777177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCu3NiGe2_relaxed.cif,-0.054789126,InCu3NiGe2,7.714285714285714,2.657296462534039
MatterGen-mp20-base,KAl(BO3)2_relaxed.cif,1.0001723,-1.440201239955021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KAl(BO3)2_relaxed.cif,-2.5738592,KAl(BO3)2,2.2,1.6
MatterGen-mp20-base,Ho3In3Cu4Ge_relaxed.cif,-0.00063110143,-0.0259795553935338,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3In3Cu4Ge_relaxed.cif,-0.40405613,Ho3In3Cu4Ge,5.909090909090909,2.5028908905338554
MatterGen-mp20-base,KNaNdCuF6_relaxed.cif,1.0003933,-0.6997079723743403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaNdCuF6_relaxed.cif,-3.241802,KNaNdCuF6,2.8,1.7776388834631178
MatterGen-mp20-base,KNaY4OF13_relaxed.cif,1.0017195,-1.0415915929637614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaY4OF13_relaxed.cif,-4.0162926,KNaY4OF13,3.8,2.039607805437114
MatterGen-mp20-base,HoTi3_relaxed.cif,-0.0011341684,-1.420816598880745,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTi3_relaxed.cif,0.30144197,HoTi3,11.5,0.5
MatterGen-mp20-base,IF4_relaxed.cif,0.9995179,-10.93745477599824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/IF4_relaxed.cif,-1.8624303,IF4,1.6,0.4898979485566356
MatterGen-mp20-base,InCo2TeO7_relaxed.cif,0.99816334,-0.2178062041322684,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCo2TeO7_relaxed.cif,-1.5356848,InCo2TeO7,2.5454545454545454,2.01646118298353
MatterGen-mp20-base,K3WO6_relaxed.cif,0.99880064,-0.3266066818569796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3WO6_relaxed.cif,-1.7452112,K3WO6,2.6,1.624807680927192
MatterGen-mp20-base,HoB2Rh3_relaxed.cif,-0.0011914968,-2.852438054191366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoB2Rh3_relaxed.cif,-0.70900416,HoB2Rh3,5.0,2.449489742783178
MatterGen-mp20-base,In2AgSb3Te2_relaxed.cif,-0.0007124394,-0.0647775053704603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In2AgSb3Te2_relaxed.cif,-0.21513325,In2AgSb3Te2,3.75,0.4330127018922193
MatterGen-mp20-base,K3Zr(ZnSe3)2_relaxed.cif,0.99818456,-0.1715356863323401,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Zr(ZnSe3)2_relaxed.cif,-1.1522163,K3Zr(ZnSe3)2,3.3333333333333335,1.4907119849998598
MatterGen-mp20-base,Hf6Cu4Sb9_relaxed.cif,7.4047595e-05,-0.7672021596853625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf6Cu4Sb9_relaxed.cif,-0.3891195,Hf6Cu4Sb9,3.6842105263157894,2.1039469569796507
MatterGen-mp20-base,IClO7_relaxed.cif,0.99822426,-2.8027150265672103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/IClO7_relaxed.cif,-0.4484763,IClO7,1.5555555555555556,0.9558139185602919
MatterGen-mp20-base,KRbTlBr7_relaxed.cif,0.99777544,-0.1129045668839484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbTlBr7_relaxed.cif,-1.2905052,KRbTlBr7,2.0,1.4142135623730951
MatterGen-mp20-base,K2CdH(ClO)2_relaxed.cif,0.99972045,-0.1150690268553222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2CdH(ClO)2_relaxed.cif,-1.7287003,K2CdH(ClO)2,2.625,1.996089927833914
MatterGen-mp20-base,KCr2(CuP2)3_relaxed.cif,0.0020117462,-1.3709164352639784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCr2(CuP2)3_relaxed.cif,-0.29268312,KCr2(CuP2)3,5.166666666666667,2.3033791601808753
MatterGen-mp20-base,KRb4_relaxed.cif,-0.0045969896,-0.7029717590797413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRb4_relaxed.cif,0.015852496,KRb4,10.4,0.48989794855663565
MatterGen-mp20-base,K(MnN)2_relaxed.cif,-0.0027604662,-0.0577830869013662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K(MnN)2_relaxed.cif,-0.51195383,K(MnN)2,3.6,0.8000000000000002
MatterGen-mp20-base,KBRhO3_relaxed.cif,1.0004495,-0.2856296921593837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBRhO3_relaxed.cif,-1.9977131,KBRhO3,2.5,1.6072751268321592
MatterGen-mp20-base,K4(NO3)3_relaxed.cif,1.000446,-0.2001475627518488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4(NO3)3_relaxed.cif,-1.3922311,K4(NO3)3,2.6875,2.39057393736316
MatterGen-mp20-base,HoLu2Se5_relaxed.cif,1.0005301,-0.7156551534719822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoLu2Se5_relaxed.cif,-2.0992231,HoLu2Se5,3.75,1.299038105676658
MatterGen-mp20-base,K2CrAgO2F5_relaxed.cif,0.9985148,-0.2285091369835084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2CrAgO2F5_relaxed.cif,-2.3256729,K2CrAgO2F5,2.3636363636363638,2.143604749554836
MatterGen-mp20-base,InTeMo(WS2)3_relaxed.cif,0.09252007,-0.1709661500912837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InTeMo(WS2)3_relaxed.cif,-0.898265,InTeMo(WS2)3,4.333333333333333,1.9720265943665387
MatterGen-mp20-base,KMn4S5_relaxed.cif,0.0009224601,-0.0551306463771169,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMn4S5_relaxed.cif,-1.0046551,KMn4S5,4.1,0.7000000000000001
MatterGen-mp20-base,In4Ir3Rh_relaxed.cif,-8.325651e-05,-6.993296621245707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In4Ir3Rh_relaxed.cif,-0.13975385,In4Ir3Rh,12.0,0.0
MatterGen-mp20-base,InCu2SbTeSe3_relaxed.cif,0.9982606,-0.0340570717477882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InCu2SbTeSe3_relaxed.cif,-0.29623604,InCu2SbTeSe3,3.5,0.5
MatterGen-mp20-base,Hg5S2Cl9_relaxed.cif,1.0006353,-0.5809336702434196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg5S2Cl9_relaxed.cif,-0.87709546,Hg5S2Cl9,1.5625,0.7043392293490403
MatterGen-mp20-base,Hf9(N4O)2_relaxed.cif,-0.0002699867,1.296094653400495e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf9(N4O)2_relaxed.cif,-2.275281,Hf9(N4O)2,5.631578947368421,0.48237638894272
MatterGen-mp20-base,KLiTaCl7_relaxed.cif,1.0002878,-0.354446026976704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiTaCl7_relaxed.cif,-1.9922031,KLiTaCl7,2.0,1.61245154965971
MatterGen-mp20-base,K5SbTe4_relaxed.cif,0.9986054,-0.0712842216298995,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5SbTe4_relaxed.cif,-0.89568174,K5SbTe4,3.7,2.685144316419511
MatterGen-mp20-base,KCe2NdCuO5_relaxed.cif,0.0019285008,-6.363661440327229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCe2NdCuO5_relaxed.cif,-2.967173,KCe2NdCuO5,3.4,1.2806248474865698
MatterGen-mp20-base,Ho3Ag_relaxed.cif,0.0011699758,-1.3770387238250943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Ag_relaxed.cif,-0.13057484,Ho3Ag,8.0,0.0
MatterGen-mp20-base,HfCr3Cu3S8_relaxed.cif,0.9942601,-0.0211265012747684,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCr3Cu3S8_relaxed.cif,-1.001938,HfCr3Cu3S8,4.2,1.375984496036686
MatterGen-mp20-base,K2Cu3S2_relaxed.cif,0.99973655,-1.524030946883418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Cu3S2_relaxed.cif,-0.68867564,K2Cu3S2,5.285714285714286,1.8294640678379566
MatterGen-mp20-base,KMg3(VS3)2_relaxed.cif,0.0019919463,-0.8484354883682336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMg3(VS3)2_relaxed.cif,-1.5020698,KMg3(VS3)2,4.75,1.479019945774904
MatterGen-mp20-base,K(LiH)2_relaxed.cif,0.9990252,-2.796113964414305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K(LiH)2_relaxed.cif,-0.33961982,K(LiH)2,3.6,0.8000000000000002
MatterGen-mp20-base,InGaAg2Te3Se_relaxed.cif,0.0025225505,-0.3125435396088127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGaAg2Te3Se_relaxed.cif,-0.3816138,InGaAg2Te3Se,4.0,0.0
MatterGen-mp20-base,IClO2_relaxed.cif,0.99912226,-0.6930332716561083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/IClO2_relaxed.cif,-0.67735267,IClO2,1.25,0.4330127018922193
MatterGen-mp20-base,K2ScTaO6_relaxed.cif,0.99517214,-1.5939547664870956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2ScTaO6_relaxed.cif,-2.8146334,K2ScTaO6,4.8,3.919183588453085
MatterGen-mp20-base,KNaSrWO6_relaxed.cif,1.0003715,-0.6592059924102535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaSrWO6_relaxed.cif,-2.3018854,KNaSrWO6,3.2,2.749545416973504
MatterGen-mp20-base,K3Al_relaxed.cif,-0.0032033026,-0.8155140258215958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Al_relaxed.cif,0.45114765,K3Al,12.0,0.0
MatterGen-mp20-base,K3Fe2C4S3_relaxed.cif,0.000471171,-0.2704093519951791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Fe2C4S3_relaxed.cif,-0.51166964,K3Fe2C4S3,2.75,1.3616778865306827
MatterGen-mp20-base,KNaTlCl7_relaxed.cif,1.0022538,-0.4173432975835806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KNaTlCl7_relaxed.cif,-1.4897265,KNaTlCl7,2.5,1.91049731745428
MatterGen-mp20-base,K2Li5FeOF7_relaxed.cif,0.99993026,-0.079609273652498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Li5FeOF7_relaxed.cif,-2.8555982,K2Li5FeOF7,3.4375,1.27322179921646
MatterGen-mp20-base,KCrF4_relaxed.cif,1.0008216,-0.6151458860936047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCrF4_relaxed.cif,-3.0355542,KCrF4,2.6666666666666665,1.7950549357115015
MatterGen-mp20-base,HoHf(Al3Fe2)2_relaxed.cif,-0.00033921748,-1.8534782828449381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoHf(Al3Fe2)2_relaxed.cif,-0.3808065,HoHf(Al3Fe2)2,7.5,2.254624876411447
MatterGen-mp20-base,Hf6Sn2Ge_relaxed.cif,0.00036827475,-6.377861617822342e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf6Sn2Ge_relaxed.cif,-0.4678998,Hf6Sn2Ge,6.333333333333333,1.8856180831641267
MatterGen-mp20-base,K(MoS2)2_relaxed.cif,0.0001495555,-1.921006382144765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K(MoS2)2_relaxed.cif,-1.2641966,K(MoS2)2,4.285714285714286,1.4846149779161808
MatterGen-mp20-base,In4SbTe3_relaxed.cif,-0.00023483858,-4.0246747512066964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In4SbTe3_relaxed.cif,-0.25018442,In4SbTe3,6.0,0.0
MatterGen-mp20-base,Ho2GePt8_relaxed.cif,-0.0005023256,-0.0081429433067688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2GePt8_relaxed.cif,-0.82783294,Ho2GePt8,7.181818181818182,3.737237234744448
MatterGen-mp20-base,Ho2AlO5_relaxed.cif,0.9988816,-2.307834653234326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2AlO5_relaxed.cif,-3.549657,Ho2AlO5,3.0,2.345207879911715
MatterGen-mp20-base,HoCd2Sn_relaxed.cif,-0.00071451813,-2.2732091355379778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCd2Sn_relaxed.cif,-0.3375662,HoCd2Sn,8.0,0.0
MatterGen-mp20-base,Ho2Sn4O_relaxed.cif,0.001198072,-0.6546778079985428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2Sn4O_relaxed.cif,-1.1100605,Ho2Sn4O,5.285714285714286,3.325841921949376
MatterGen-mp20-base,HoSnPdAu_relaxed.cif,4.2445958e-05,-0.5507627318872359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSnPdAu_relaxed.cif,-0.7771081,HoSnPdAu,8.0,0.0
MatterGen-mp20-base,HoTa2O7_relaxed.cif,1.0011594,-1.5037199645412735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoTa2O7_relaxed.cif,-3.30891,HoTa2O7,2.4,1.624807680927192
MatterGen-mp20-base,HoCo3B_relaxed.cif,-0.0016714223,-2.198085590343e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCo3B_relaxed.cif,-0.39198834,HoCo3B,4.8,3.919183588453085
MatterGen-mp20-base,HoCu3_relaxed.cif,0.00034187362,-1.1336855217929229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCu3_relaxed.cif,-0.23424764,HoCu3,6.5,0.8660254037844386
MatterGen-mp20-base,K4SmCu2Se5_relaxed.cif,1.0003284,-0.241182698212807,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4SmCu2Se5_relaxed.cif,-1.2026519,K4SmCu2Se5,4.083333333333333,2.289771944005681
MatterGen-mp20-base,Ho4CoGe7_relaxed.cif,-0.0008851588,-0.063464878579606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4CoGe7_relaxed.cif,-0.68215704,Ho4CoGe7,6.666666666666667,3.6132472314464668
MatterGen-mp20-base,KOsO4_relaxed.cif,-0.0025800318,-0.2304958539958457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KOsO4_relaxed.cif,-1.7113947,KOsO4,2.5,1.8929694486000912
MatterGen-mp20-base,KMnCuO2_relaxed.cif,1.00033,-1.1251570686522088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMnCuO2_relaxed.cif,-1.4120663,KMnCuO2,2.2,0.6
MatterGen-mp20-base,KSrBi2O5_relaxed.cif,-0.001134336,-2.182390793244416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSrBi2O5_relaxed.cif,-2.0163865,KSrBi2O5,3.3333333333333335,1.5634719199411433
MatterGen-mp20-base,Ho(InSe)4_relaxed.cif,0.011388224,-0.4405469057887139,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho(InSe)4_relaxed.cif,-0.89424443,Ho(InSe)4,5.0,1.4142135623730951
MatterGen-mp20-base,HgPd2Au_relaxed.cif,0.0001026541,-0.2735188056251264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgPd2Au_relaxed.cif,-0.10987301,HgPd2Au,8.0,0.0
MatterGen-mp20-base,Ho7MnGe3_relaxed.cif,-0.0009930618,-0.9050566810484846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho7MnGe3_relaxed.cif,-0.4866369,Ho7MnGe3,6.7272727272727275,2.6659778724754872
MatterGen-mp20-base,HoCuTe2_relaxed.cif,1.0007912,2.778796620315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoCuTe2_relaxed.cif,-0.9550861,HoCuTe2,3.5,1.8027756377319946
MatterGen-mp20-base,KBa4LaTe6_relaxed.cif,0.9992058,-5.795338155828416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KBa4LaTe6_relaxed.cif,-1.7755232,KBa4LaTe6,5.083333333333333,1.6562172428626492
MatterGen-mp20-base,HoInSe2_relaxed.cif,0.9990518,-0.4189201532434712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoInSe2_relaxed.cif,-1.433711,HoInSe2,4.5,1.5
MatterGen-mp20-base,HoFe9Mo2_relaxed.cif,-0.0004280433,-0.0694529074046995,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoFe9Mo2_relaxed.cif,-0.018212646,HoFe9Mo2,7.083333333333333,2.5317429218272185
MatterGen-mp20-base,Ho2(GaNi)3_relaxed.cif,-0.0017213635,-0.0382658183281041,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho2(GaNi)3_relaxed.cif,-0.62244105,Ho2(GaNi)3,5.25,0.9682458365518543
MatterGen-mp20-base,KTb3Fe4HO11_relaxed.cif,0.99872434,-0.6271314925459922,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KTb3Fe4HO11_relaxed.cif,-2.5647168,KTb3Fe4HO11,3.0,1.6431676725154984
MatterGen-mp20-base,K5I2Br3_relaxed.cif,0.9987304,-4.6854607023052043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K5I2Br3_relaxed.cif,-1.7834617,K5I2Br3,6.0,0.0
MatterGen-mp20-base,K3FeF6_relaxed.cif,1.0006177,-0.992024222346886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3FeF6_relaxed.cif,-2.972251,K3FeF6,2.8,2.227105745132009
MatterGen-mp20-base,K2CoICl2_relaxed.cif,0.9539223,-0.6691117083223699,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2CoICl2_relaxed.cif,-1.415224,K2CoICl2,2.5,1.2583057392117916
MatterGen-mp20-base,HfTl3Cu3Se4_relaxed.cif,1.0003796,-0.4109942546222074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfTl3Cu3Se4_relaxed.cif,-0.49848574,HfTl3Cu3Se4,5.636363636363637,2.185602778212965
MatterGen-mp20-base,K2BaLaAlFeO8_relaxed.cif,1.0007709,-0.1570611333190283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2BaLaAlFeO8_relaxed.cif,-2.326289,K2BaLaAlFeO8,2.857142857142857,2.231499907401901
MatterGen-mp20-base,K6MnZnI9_relaxed.cif,0.99600923,-0.0312539455321682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K6MnZnI9_relaxed.cif,-1.2860595,K6MnZnI9,3.411764705882353,1.717002296391344
MatterGen-mp20-base,K(Cu2S)2_relaxed.cif,0.0008776523,-1.288756389755903e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K(Cu2S)2_relaxed.cif,-0.60048556,K(Cu2S)2,3.4285714285714284,2.060315014550851
MatterGen-mp20-base,HfNbAl3_relaxed.cif,7.95573e-05,-0.8362660277434804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfNbAl3_relaxed.cif,-0.41790593,HfNbAl3,12.0,0.0
MatterGen-mp20-base,K(GeO2)5_relaxed.cif,0.99983895,-0.4605890805706131,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K(GeO2)5_relaxed.cif,-2.0933864,K(GeO2)5,2.875,1.2183492931011204
MatterGen-mp20-base,K3Eu4Te9_relaxed.cif,0.9972229,-0.0112505846168025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Eu4Te9_relaxed.cif,-1.4618014,K3Eu4Te9,3.625,2.2325713874364688
MatterGen-mp20-base,KLiTiF7_relaxed.cif,1.0003022,-0.5705418390784048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiTiF7_relaxed.cif,-3.3974693,KLiTiF7,2.25,1.5451537140362444
MatterGen-mp20-base,Hg2H6INCl2_relaxed.cif,0.99958,-0.2784433584810721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hg2H6INCl2_relaxed.cif,-0.5455064,Hg2H6INCl2,2.0,2.0
MatterGen-mp20-base,HoSnIr_relaxed.cif,0.0012538657,-0.0185918958690569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSnIr_relaxed.cif,-0.8084494,HoSnIr,5.083333333333333,2.7525240941522906
MatterGen-mp20-base,KMgC5O13_relaxed.cif,0.9992809,-0.3830887015772907,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMgC5O13_relaxed.cif,-1.8111625,KMgC5O13,1.85,1.3143439428094914
MatterGen-mp20-base,HoGe2Te3_relaxed.cif,0.9977521,-0.0541114264236334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoGe2Te3_relaxed.cif,-0.61227155,HoGe2Te3,4.0,2.449489742783178
MatterGen-mp20-base,Ho3InC4_relaxed.cif,0.00081020594,-1.1670168056306698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3InC4_relaxed.cif,-0.3499898,Ho3InC4,3.0,2.1213203435596424
MatterGen-mp20-base,K4Yb2C5N4F_relaxed.cif,1.0011878,-0.1279562347148277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Yb2C5N4F_relaxed.cif,-0.8924861,K4Yb2C5N4F,2.8125,2.098176291449315
MatterGen-mp20-base,K2Ag2Br5_relaxed.cif,0.0044408664,-0.9888824694429672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Ag2Br5_relaxed.cif,-1.0996126,K2Ag2Br5,3.4444444444444446,1.640535895581489
MatterGen-mp20-base,K4Mn(RuO4)3_relaxed.cif,0.9967767,-0.2215387414537445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K4Mn(RuO4)3_relaxed.cif,-1.6885911,K4Mn(RuO4)3,2.55,1.627114009527298
MatterGen-mp20-base,HgI2_relaxed.cif,0.99920833,-0.1868925107073042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HgI2_relaxed.cif,-0.2803455,HgI2,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,In4Pt5_relaxed.cif,-0.00075367093,-0.767100608328558,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/In4Pt5_relaxed.cif,-0.44375873,In4Pt5,7.111111111111111,2.078698548207745
MatterGen-mp20-base,HoMn2Sn7H2_relaxed.cif,0.00064317137,-6.311862575203096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoMn2Sn7H2_relaxed.cif,-0.22239035,HoMn2Sn7H2,2.8333333333333335,2.8819360776317637
MatterGen-mp20-base,KLiCa2AlCO6_relaxed.cif,0.9987085,-3.294457670322925,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KLiCa2AlCO6_relaxed.cif,-2.6583366,KLiCa2AlCO6,2.3333333333333335,1.4337208778404378
MatterGen-mp20-base,InBi5SBr5Cl5O_relaxed.cif,1.0012804,-1.2275630818656675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InBi5SBr5Cl5O_relaxed.cif,-1.2480768,InBi5SBr5Cl5O,2.611111111111111,1.1124991330278213
MatterGen-mp20-base,InGeSbTe4Pb_relaxed.cif,-0.0015098676,-0.5088371862193171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/InGeSbTe4Pb_relaxed.cif,-0.2429497,InGeSbTe4Pb,5.0,1.0
MatterGen-mp20-base,K3Ag2As3S8_relaxed.cif,0.99988663,-0.1760702417200257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Ag2As3S8_relaxed.cif,-0.80323994,K3Ag2As3S8,2.75,1.8200274723201295
MatterGen-mp20-base,HfSbPd_relaxed.cif,-0.00074323267,-0.02231443157606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfSbPd_relaxed.cif,-0.737357,HfSbPd,6.666666666666667,2.0548046676563256
MatterGen-mp20-base,K7Ag3O5_relaxed.cif,0.9993006,-0.045280957917582,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K7Ag3O5_relaxed.cif,-1.1485798,K7Ag3O5,2.3333333333333335,1.0749676997731399
MatterGen-mp20-base,HfCoNi2_relaxed.cif,-0.00075848773,-3.336861092720682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfCoNi2_relaxed.cif,-0.40663958,HfCoNi2,10.0,0.0
MatterGen-mp20-base,K3EuAs2S7_relaxed.cif,0.9980906,-0.7397754906588985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3EuAs2S7_relaxed.cif,-1.183081,K3EuAs2S7,2.8461538461538463,2.142828965720634
MatterGen-mp20-base,Hf9Sc2Co2Sn5Sb2_relaxed.cif,-3.4134835e-05,-0.0290786610486452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Hf9Sc2Co2Sn5Sb2_relaxed.cif,-0.529768,Hf9Sc2Co2Sn5Sb2,4.5,2.5
MatterGen-mp20-base,HoScTl2_relaxed.cif,-0.0009578131,-3.1546969114862066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoScTl2_relaxed.cif,-0.33477098,HoScTl2,8.0,0.0
MatterGen-mp20-base,KSr2Li3As2_relaxed.cif,0.9984474,-1.033797425832334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KSr2Li3As2_relaxed.cif,-0.6977197,KSr2Li3As2,6.0,3.4641016151377544
MatterGen-mp20-base,KCdIn2(S2O)2_relaxed.cif,0.99989176,-2.15948089838776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCdIn2(S2O)2_relaxed.cif,-1.275591,KCdIn2(S2O)2,2.6,0.9165151389911681
MatterGen-mp20-base,K6MnO5_relaxed.cif,0.9968549,-0.5252869890967111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K6MnO5_relaxed.cif,-1.6532123,K6MnO5,2.5833333333333335,1.3819269959814167
MatterGen-mp20-base,KRbN2O7_relaxed.cif,1.0000384,-0.0758833696407333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KRbN2O7_relaxed.cif,-1.2319602,KRbN2O7,3.0,3.2192602199319587
MatterGen-mp20-base,Ho4Ge6Pt5_relaxed.cif,-5.06714e-05,-0.0620536956730367,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho4Ge6Pt5_relaxed.cif,-0.96326864,Ho4Ge6Pt5,5.866666666666666,3.0302181806302695
MatterGen-mp20-base,Ho3Fe3SiGe3_relaxed.cif,-0.00062188134,-7.248088041267776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3Fe3SiGe3_relaxed.cif,-0.6244082,Ho3Fe3SiGe3,4.8,1.7204650534085253
MatterGen-mp20-base,HfRe3Si2_relaxed.cif,-0.0007049218,-1.5028379960140132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfRe3Si2_relaxed.cif,-0.47649688,HfRe3Si2,6.833333333333333,2.034425935955617
MatterGen-mp20-base,KMn2F8_relaxed.cif,1.0003896,-1.1151848568218987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KMn2F8_relaxed.cif,-2.7041674,KMn2F8,2.1818181818181817,1.8497263590341644
MatterGen-mp20-base,K2Zn(CrS3)3_relaxed.cif,0.006670486,-0.0754960120425831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Zn(CrS3)3_relaxed.cif,-1.0895842,K2Zn(CrS3)3,3.7333333333333334,1.8061622912192088
MatterGen-mp20-base,K7LiO4_relaxed.cif,0.9988605,-1.7174524412467655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K7LiO4_relaxed.cif,-1.3640456,K7LiO4,3.6666666666666665,1.8856180831641267
MatterGen-mp20-base,HfZrP2_relaxed.cif,-0.00037933514,-9.173509936906353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfZrP2_relaxed.cif,-1.2832345,HfZrP2,6.0,0.0
MatterGen-mp20-base,K8RbBrCl8_relaxed.cif,1.0007606,-1.0994703469324133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K8RbBrCl8_relaxed.cif,-2.2083244,K8RbBrCl8,6.0,0.0
MatterGen-mp20-base,K3Pd3Se4_relaxed.cif,0.9978626,-0.0614670935890453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K3Pd3Se4_relaxed.cif,-0.8815949,K3Pd3Se4,3.7,1.8466185312619388
MatterGen-mp20-base,KGdSO_relaxed.cif,0.9992175,-0.2023665833148486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KGdSO_relaxed.cif,-2.6772814,KGdSO,3.75,1.299038105676658
MatterGen-mp20-base,K2Ta2SbO6_relaxed.cif,0.9993584,-0.15645912829931,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/K2Ta2SbO6_relaxed.cif,-2.6535923,K2Ta2SbO6,2.5454545454545454,1.157083823759805
MatterGen-mp20-base,HfSi2Ni3_relaxed.cif,0.00010992214,-0.0686115966394329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HfSi2Ni3_relaxed.cif,-0.64124024,HfSi2Ni3,5.833333333333333,1.863389981249825
MatterGen-mp20-base,KCu4Se3_relaxed.cif,-9.8481774e-05,-7.016595925078126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/KCu4Se3_relaxed.cif,-0.42278653,KCu4Se3,5.0,1.7320508075688772
MatterGen-mp20-base,Ho3TiCrFeTe5O_relaxed.cif,-0.0011647344,-3.056413188339705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/Ho3TiCrFeTe5O_relaxed.cif,-1.2977253,Ho3TiCrFeTe5O,3.8333333333333335,1.9507833184532706
MatterGen-mp20-base,HoSiAu4_relaxed.cif,0.001489345,-0.859507259469497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoSiAu4_relaxed.cif,-0.49698266,HoSiAu4,5.333333333333333,3.2998316455372216
MatterGen-mp20-base,HoAlGe_relaxed.cif,-0.0007167682,-7.687112716938885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part1/HoAlGe_relaxed.cif,-0.6590376,HoAlGe,6.0,4.242640687119285
MatterGen-mp20-base,NdMn2FeSi5_relaxed.cif,-0.00015545264,-2.619349332285841,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdMn2FeSi5_relaxed.cif,-0.5131639,NdMn2FeSi5,6.444444444444445,3.9471821485181358
MatterGen-mp20-base,Nb4CuS6_relaxed.cif,-0.00014352798,-0.0375753305016483,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4CuS6_relaxed.cif,-1.2585613,Nb4CuS6,4.181818181818182,1.3360853142453697
MatterGen-mp20-base,Na7CdCuF9_relaxed.cif,0.99936306,-1.8383903044921333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na7CdCuF9_relaxed.cif,-2.6506283,Na7CdCuF9,4.555555555555555,1.5355861067872503
MatterGen-mp20-base,NbPbO4_relaxed.cif,0.9980763,-0.2792049631367857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbPbO4_relaxed.cif,-2.33039,NbPbO4,2.3333333333333335,1.5456030825826172
MatterGen-mp20-base,Na5EuP2_relaxed.cif,-0.0016008541,-0.0281156262195204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5EuP2_relaxed.cif,-0.47155234,Na5EuP2,9.0,2.449489742783178
MatterGen-mp20-base,Na2SbPd_relaxed.cif,0.9970294,-0.0752122657717499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2SbPd_relaxed.cif,-0.4886276,Na2SbPd,2.5,0.5
MatterGen-mp20-base,NaPd(WO4)2_relaxed.cif,0.9968605,-0.0635392424716097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPd(WO4)2_relaxed.cif,-1.8763059,NaPd(WO4)2,3.0,1.5275252316519468
MatterGen-mp20-base,NdTm5Sb2_relaxed.cif,-0.0010150559,-0.025662021080453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdTm5Sb2_relaxed.cif,-0.66015553,NdTm5Sb2,8.5,2.0615528128088303
MatterGen-mp20-base,Nd2Ta2O7_relaxed.cif,0.9983486,-2.060295543972178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Ta2O7_relaxed.cif,-3.5148003,Nd2Ta2O7,3.0,2.1320071635561044
MatterGen-mp20-base,NdSm4Tm(Ge4Ru)2_relaxed.cif,-0.00013088807,-1.302543147176482,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSm4Tm(Ge4Ru)2_relaxed.cif,-0.7170676,NdSm4Tm(Ge4Ru)2,5.125,3.9191038516477206
MatterGen-mp20-base,NdAgAs_relaxed.cif,6.0081482e-05,-4.5274209981445736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdAgAs_relaxed.cif,-0.8329848,NdAgAs,6.666666666666667,0.4714045207910317
MatterGen-mp20-base,MnMo2_relaxed.cif,-0.0002277419,-5.335821672829493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnMo2_relaxed.cif,0.0362657,MnMo2,8.0,0.0
MatterGen-mp20-base,NdAl2SiNi_relaxed.cif,9.756163e-05,-0.0490081348566598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdAl2SiNi_relaxed.cif,-0.7031183,NdAl2SiNi,5.2,5.5641710972974225
MatterGen-mp20-base,Na2Hf2CuSe6_relaxed.cif,0.99967194,-0.048888854852792,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Hf2CuSe6_relaxed.cif,-1.3582213,Na2Hf2CuSe6,3.8181818181818183,1.7486712783337586
MatterGen-mp20-base,NaSmFe2O5_relaxed.cif,0.996603,-1.540490201377571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSmFe2O5_relaxed.cif,-2.3487234,NaSmFe2O5,3.0,1.4907119849998598
MatterGen-mp20-base,NdAgAsO_relaxed.cif,0.9974222,-0.1239921943775274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdAgAsO_relaxed.cif,-1.6268562,NdAgAsO,2.75,0.6614378277661477
MatterGen-mp20-base,NaSr2Li9Si4_relaxed.cif,0.9977385,-1.2106223462607477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSr2Li9Si4_relaxed.cif,-0.2432092,NaSr2Li9Si4,4.4375,1.27322179921646
MatterGen-mp20-base,Na6As5_relaxed.cif,0.8045975,-0.0189838889805476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6As5_relaxed.cif,-0.4446165,Na6As5,3.3636363636363638,2.05703790890632
MatterGen-mp20-base,Mo5Se7_relaxed.cif,-0.00066271424,-0.0382655698154624,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo5Se7_relaxed.cif,-0.6726806,Mo5Se7,4.166666666666667,0.9860132971832694
MatterGen-mp20-base,NdErCo4_relaxed.cif,-0.0023061782,-8.052790926828362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdErCo4_relaxed.cif,-0.13316521,NdErCo4,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Na2TbSe3_relaxed.cif,1.0014745,-1.9285849642924773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2TbSe3_relaxed.cif,-1.5701627,Na2TbSe3,6.0,0.0
MatterGen-mp20-base,MnGaCuP_relaxed.cif,-0.0005758479,-0.0949576658888003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGaCuP_relaxed.cif,-0.23791845,MnGaCuP,5.25,2.6339134382131846
MatterGen-mp20-base,NbB3Mo_relaxed.cif,-0.0003945008,-1.983011221686939e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbB3Mo_relaxed.cif,-0.6424211,NbB3Mo,4.8,3.515679166249389
MatterGen-mp20-base,NdCu5Sb2_relaxed.cif,-0.00020062178,-0.3348301234413267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCu5Sb2_relaxed.cif,-0.31858522,NdCu5Sb2,7.0,2.449489742783178
MatterGen-mp20-base,MoS_relaxed.cif,-0.0007731505,1.718420426855105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoS_relaxed.cif,-0.9645107,MoS,6.0,0.0
MatterGen-mp20-base,Nd4(InNi)3_relaxed.cif,-6.0543418e-05,-4.271002113705353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4(InNi)3_relaxed.cif,-0.46473444,Nd4(InNi)3,3.0,1.5491933384829668
MatterGen-mp20-base,Nd2Sm_relaxed.cif,-0.00041153654,-0.23717148911069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Sm_relaxed.cif,0.014095083,Nd2Sm,12.0,0.0
MatterGen-mp20-base,NaMnS2_relaxed.cif,0.0024230778,-1.2546626543755014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMnS2_relaxed.cif,-1.1244475,NaMnS2,3.5,1.6583123951777
MatterGen-mp20-base,Ni2HgPd_relaxed.cif,9.9312514e-05,-0.8542535532797808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2HgPd_relaxed.cif,0.035886988,Ni2HgPd,12.0,0.0
MatterGen-mp20-base,Nb2VCr5GeC2_relaxed.cif,-0.0006373897,-0.1410546136475846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2VCr5GeC2_relaxed.cif,-0.16522314,Nb2VCr5GeC2,2.272727272727273,0.8624393618641034
MatterGen-mp20-base,NdCoAs_relaxed.cif,-0.001262378,-6.387538098269832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCoAs_relaxed.cif,-0.89493406,NdCoAs,6.0,4.242640687119285
MatterGen-mp20-base,NaHg2_relaxed.cif,-0.002261743,-8.999482144593339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaHg2_relaxed.cif,-0.18819365,NaHg2,6.666666666666667,5.185449728701348
MatterGen-mp20-base,Nd4Ge7Rh_relaxed.cif,0.00012664124,-1.3857153462335363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4Ge7Rh_relaxed.cif,-0.76484954,Nd4Ge7Rh,5.5,1.8027756377319946
MatterGen-mp20-base,Na11Ge9_relaxed.cif,0.2162264,-0.0130220844663825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na11Ge9_relaxed.cif,-0.14251477,Na11Ge9,4.45,2.7290108097990378
MatterGen-mp20-base,Nb4N5_relaxed.cif,4.986301e-05,-2.1064414416694525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4N5_relaxed.cif,-1.1601449,Nb4N5,5.777777777777778,0.7856742013183862
MatterGen-mp20-base,Na6P5_relaxed.cif,0.9968382,-0.0807802659661821,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6P5_relaxed.cif,-0.33382,Na6P5,3.6363636363636362,1.7200807207658637
MatterGen-mp20-base,Na8LiCuO5_relaxed.cif,0.99980164,-1.4742144716965621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na8LiCuO5_relaxed.cif,-1.3966707,Na8LiCuO5,3.0,1.4605934866804429
MatterGen-mp20-base,MnSO5_relaxed.cif,0.9991996,-0.167741438482991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnSO5_relaxed.cif,-1.7777802,MnSO5,2.0,1.5118578920369088
MatterGen-mp20-base,NdSi2Rh2N_relaxed.cif,0.0010176413,-0.4947029360506286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSi2Rh2N_relaxed.cif,-0.9812939,NdSi2Rh2N,4.0,3.0
MatterGen-mp20-base,MoH2O3_relaxed.cif,1.0000352,-0.1465161896242277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoH2O3_relaxed.cif,-1.66268,MoH2O3,2.1666666666666665,1.7716909687891083
MatterGen-mp20-base,Na6TiO5_relaxed.cif,0.9997364,-0.2060357701484982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6TiO5_relaxed.cif,-2.109578,Na6TiO5,3.0,1.5811388300841898
MatterGen-mp20-base,MnFe14B3_relaxed.cif,-0.0013927743,-8.71210762805729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnFe14B3_relaxed.cif,-0.081661314,MnFe14B3,3.6666666666666665,2.211083193570267
MatterGen-mp20-base,NaPrO3_relaxed.cif,-0.0017291978,-0.0345614938793865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPrO3_relaxed.cif,-2.416337,NaPrO3,3.2,1.8330302779823362
MatterGen-mp20-base,Na2La2Ta2GaO11_relaxed.cif,0.99882364,-2.8474516275900466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2La2Ta2GaO11_relaxed.cif,-3.1457906,Na2La2Ta2GaO11,2.7222222222222223,1.8500917561496348
MatterGen-mp20-base,Nb3Cd2(PbO4)3_relaxed.cif,0.99836195,-0.4732451635005927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3Cd2(PbO4)3_relaxed.cif,-2.2823944,Nb3Cd2(PbO4)3,2.3,1.3076696830622019
MatterGen-mp20-base,Na2Sr3Dy(BiO6)2_relaxed.cif,1.0004065,-0.0314330487209953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Sr3Dy(BiO6)2_relaxed.cif,-2.2986994,Na2Sr3Dy(BiO6)2,3.35,2.2197972880423116
MatterGen-mp20-base,NbMoWSe2S3_relaxed.cif,-0.00058143586,-4.007950086179263,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbMoWSe2S3_relaxed.cif,-1.074536,NbMoWSe2S3,4.5,1.5
MatterGen-mp20-base,NaMg3_relaxed.cif,-0.0005091913,-1.2019959723881866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMg3_relaxed.cif,0.04069224,NaMg3,12.0,0.0
MatterGen-mp20-base,Na2YTa2NbClO8_relaxed.cif,0.9996567,-0.1900937682448331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2YTa2NbClO8_relaxed.cif,-2.9903164,Na2YTa2NbClO8,2.6,1.2000000000000002
MatterGen-mp20-base,Nb12Ge5N2_relaxed.cif,-0.00039659813,-1.725530510782791e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb12Ge5N2_relaxed.cif,-0.6164527,Nb12Ge5N2,4.2631578947368425,2.5098145300139714
MatterGen-mp20-base,Na4MnO3_relaxed.cif,0.00330792,-4.476803647171089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4MnO3_relaxed.cif,-1.5944438,Na4MnO3,4.25,1.3919410907075054
MatterGen-mp20-base,NdSiRh_relaxed.cif,0.00042124838,-6.088840703443181e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSiRh_relaxed.cif,-0.9285195,NdSiRh,5.666666666666667,2.357022603955158
MatterGen-mp20-base,Na3Cu_relaxed.cif,-0.0012952648,-1.6266328086380566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Cu_relaxed.cif,0.09244576,Na3Cu,12.0,0.0
MatterGen-mp20-base,MnCuAs2_relaxed.cif,-0.0014442615,-1.2187228062031736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnCuAs2_relaxed.cif,-0.021641597,MnCuAs2,6.0,0.0
MatterGen-mp20-base,NaLaPd2_relaxed.cif,-0.0006333068,-0.668576098836729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLaPd2_relaxed.cif,-0.56834126,NaLaPd2,8.0,0.0
MatterGen-mp20-base,NaLiCl2_relaxed.cif,0.99961674,-1.2573649729614325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLiCl2_relaxed.cif,-2.0748503,NaLiCl2,5.125,0.7806247497997998
MatterGen-mp20-base,NaP3S7_relaxed.cif,0.99955237,-0.2254607292600194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaP3S7_relaxed.cif,-0.7155509,NaP3S7,2.090909090909091,0.8999540851465151
MatterGen-mp20-base,Na3HgSbS5_relaxed.cif,1.0014187,-1.0684870340141213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3HgSbS5_relaxed.cif,-0.91873765,Na3HgSbS5,4.3,1.3453624047073711
MatterGen-mp20-base,NdGe3Rh2_relaxed.cif,-7.6033175e-05,-0.0804057250026506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGe3Rh2_relaxed.cif,-0.7652128,NdGe3Rh2,6.166666666666667,3.624760528488591
MatterGen-mp20-base,Na2GdMgO4_relaxed.cif,0.99940383,-2.46976278100862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2GdMgO4_relaxed.cif,-2.633001,Na2GdMgO4,4.5,1.3228756555322954
MatterGen-mp20-base,Nd3TeO4_relaxed.cif,0.9993321,-2.786110449305362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3TeO4_relaxed.cif,-3.3430443,Nd3TeO4,6.5,5.267826876426369
MatterGen-mp20-base,NaCuAgPdF6_relaxed.cif,0.0021937266,-0.6463503904945083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCuAgPdF6_relaxed.cif,-1.8613302,NaCuAgPdF6,2.6,1.6852299546352716
MatterGen-mp20-base,Na2Nb2WS7_relaxed.cif,-0.0015388057,-2.899451786263456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Nb2WS7_relaxed.cif,-1.3260058,Na2Nb2WS7,4.0,1.8708286933869707
MatterGen-mp20-base,MnV3(CrGa)2_relaxed.cif,-0.0006477125,-1.459262995870951e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnV3(CrGa)2_relaxed.cif,-0.16261744,MnV3(CrGa)2,8.0,0.0
MatterGen-mp20-base,Nb4Ga3Sn_relaxed.cif,0.0007500611,-7.508038945342129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4Ga3Sn_relaxed.cif,-0.30287093,Nb4Ga3Sn,9.0,1.4142135623730951
MatterGen-mp20-base,Nb2CrFeCuWS8_relaxed.cif,0.0010923408,-0.0492771479411165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2CrFeCuWS8_relaxed.cif,-1.0464083,Nb2CrFeCuWS8,3.7142857142857144,1.7083229633001997
MatterGen-mp20-base,Ni2Bi4IrO13_relaxed.cif,0.068701774,-0.0878596092563124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2Bi4IrO13_relaxed.cif,-1.3296719,Ni2Bi4IrO13,2.75,1.5451537140362444
MatterGen-mp20-base,Na2CaH8Pd_relaxed.cif,1.0015188,-6.805669579398945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2CaH8Pd_relaxed.cif,-0.41458338,Na2CaH8Pd,3.1666666666666665,2.266911751455907
MatterGen-mp20-base,Na2MoN2Cl_relaxed.cif,0.9987608,-0.9308139595995591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2MoN2Cl_relaxed.cif,-0.99166477,Na2MoN2Cl,2.1666666666666665,1.0671873729054748
MatterGen-mp20-base,NaTl2In_relaxed.cif,-0.001642026,-4.197915250074477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTl2In_relaxed.cif,-0.088693924,NaTl2In,8.0,0.0
MatterGen-mp20-base,NdCo3O5_relaxed.cif,1.0012344,-1.0809663993557173,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCo3O5_relaxed.cif,-1.9313068,NdCo3O5,3.3333333333333335,1.4907119849998598
MatterGen-mp20-base,NdSm(Fe3Ni2)2_relaxed.cif,-0.00045882538,-0.0098100449019355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSm(Fe3Ni2)2_relaxed.cif,-0.09272183,NdSm(Fe3Ni2)2,6.0,1.224744871391589
MatterGen-mp20-base,NbSnSb4Te5Pb_relaxed.cif,0.0018286072,-2.501167672308763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbSnSb4Te5Pb_relaxed.cif,-0.18924028,NbSnSb4Te5Pb,5.0,1.4142135623730951
MatterGen-mp20-base,Na2Hg(SeO4)2_relaxed.cif,0.9981487,-1.2703467114056033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Hg(SeO4)2_relaxed.cif,-1.3913879,Na2Hg(SeO4)2,2.1538461538461537,1.4595127662315597
MatterGen-mp20-base,Na3YCl8_relaxed.cif,1.0002376,-0.8369626910322088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3YCl8_relaxed.cif,-2.0827131,Na3YCl8,3.6666666666666665,1.5986105077709065
MatterGen-mp20-base,Na4(ZnN)3_relaxed.cif,0.9950969,-0.0896221069825409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4(ZnN)3_relaxed.cif,-0.17857386,Na4(ZnN)3,2.1,0.5385164807134504
MatterGen-mp20-base,Na7Ca_relaxed.cif,-0.0039058104,-1.204065284103453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na7Ca_relaxed.cif,0.08186336,Na7Ca,12.0,0.0
MatterGen-mp20-base,Na3Mn3F14_relaxed.cif,1.0005317,-0.7550904353451737,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Mn3F14_relaxed.cif,-2.7445662,Na3Mn3F14,2.15,1.5898113095584645
MatterGen-mp20-base,NdRe3As_relaxed.cif,-0.001008682,-0.1553076524928774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdRe3As_relaxed.cif,-0.32259026,NdRe3As,6.8,4.621688003316537
MatterGen-mp20-base,NdSnSbO7_relaxed.cif,0.99931526,-0.423446204726556,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSnSbO7_relaxed.cif,-2.2236035,NdSnSbO7,3.0,2.0
MatterGen-mp20-base,Na4LiTi2F12_relaxed.cif,0.9997511,-2.5163690435761565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4LiTi2F12_relaxed.cif,-3.4242368,Na4LiTi2F12,2.9473684210526314,2.416471638578736
MatterGen-mp20-base,Nd2Er(CuP2)2_relaxed.cif,-0.00041598454,-0.1719717990054371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Er(CuP2)2_relaxed.cif,-1.0271668,Nd2Er(CuP2)2,4.555555555555555,2.8717439962933526
MatterGen-mp20-base,NaSeN2OF11_relaxed.cif,0.99922514,-1.4996325897916547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSeN2OF11_relaxed.cif,-1.5722023,NaSeN2OF11,1.6875,1.3564084008881692
MatterGen-mp20-base,Na3Pt5Se4_relaxed.cif,0.20710506,-5.139849118491782e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Pt5Se4_relaxed.cif,-0.7073965,Na3Pt5Se4,3.6666666666666665,1.8408935028645435
MatterGen-mp20-base,Nb2NiN3_relaxed.cif,-0.0008414835,-2.5815221213571435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2NiN3_relaxed.cif,-0.779649,Nb2NiN3,5.333333333333333,0.9428090415820634
MatterGen-mp20-base,NaV4WO12_relaxed.cif,0.9999,-0.218150303983827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaV4WO12_relaxed.cif,-2.3123572,NaV4WO12,1.9444444444444444,0.911178859269818
MatterGen-mp20-base,Nd3CrO6_relaxed.cif,0.99900067,-0.9137476504972732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3CrO6_relaxed.cif,-3.4024513,Nd3CrO6,2.7,2.0024984394500787
MatterGen-mp20-base,Nd7Ni9_relaxed.cif,-0.00017911196,-0.4147337689772991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd7Ni9_relaxed.cif,-0.29552215,Nd7Ni9,4.0,1.5811388300841898
MatterGen-mp20-base,NaAgPb2_relaxed.cif,-0.0012769774,-0.2782151431092514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaAgPb2_relaxed.cif,-0.07567663,NaAgPb2,8.0,0.0
MatterGen-mp20-base,Nb2Si5Ni6_relaxed.cif,-0.0002855435,-0.0591949074816003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Si5Ni6_relaxed.cif,-0.587466,Nb2Si5Ni6,6.384615384615385,2.0953597649040363
MatterGen-mp20-base,Na2NiN_relaxed.cif,-0.0025530457,-1.5150808809716057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2NiN_relaxed.cif,-0.19168237,Na2NiN,5.5,3.5
MatterGen-mp20-base,MnRh3(SeS)4_relaxed.cif,0.00027871877,-0.0238612420945097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnRh3(SeS)4_relaxed.cif,-0.76096094,MnRh3(SeS)4,4.583333333333333,1.0374916331657276
MatterGen-mp20-base,NbGe8Pd7W3_relaxed.cif,0.0012849756,-0.0393207404820646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbGe8Pd7W3_relaxed.cif,-0.326244,NbGe8Pd7W3,5.7894736842105265,1.7344481108720087
MatterGen-mp20-base,Mo2C2N5Cl_relaxed.cif,0.0011267886,-0.4468752211846321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2C2N5Cl_relaxed.cif,-0.6028372,Mo2C2N5Cl,1.8,0.6000000000000001
MatterGen-mp20-base,Nd7Bi9_relaxed.cif,-0.0009700656,-6.651525371522255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd7Bi9_relaxed.cif,-0.8477361,Nd7Bi9,7.0,0.7905694150420949
MatterGen-mp20-base,Nd3ReSi4_relaxed.cif,0.00010955334,-0.1679016095061911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3ReSi4_relaxed.cif,-0.6180155,Nd3ReSi4,4.5,1.9364916731037085
MatterGen-mp20-base,Nd2NO_relaxed.cif,0.99884355,-0.1442449155630293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2NO_relaxed.cif,-2.2868817,Nd2NO,3.5,1.8027756377319946
MatterGen-mp20-base,MnF5_relaxed.cif,0.9990895,-1.9475183729056493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnF5_relaxed.cif,-2.1408663,MnF5,2.0,1.8257418583505538
MatterGen-mp20-base,NdCrF6_relaxed.cif,0.999558,-9.372197574392476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCrF6_relaxed.cif,-3.7522125,NdCrF6,2.25,2.165063509461097
MatterGen-mp20-base,NbW3_relaxed.cif,0.0018154085,-6.392901556237932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbW3_relaxed.cif,-0.048017934,NbW3,8.0,0.0
MatterGen-mp20-base,Na6Y2O7_relaxed.cif,1.0011532,-0.0137671114941222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6Y2O7_relaxed.cif,-2.364236,Na6Y2O7,4.8,1.2754084313139327
MatterGen-mp20-base,MnGa2Cu_relaxed.cif,-0.00073739514,-0.1765138483107008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGa2Cu_relaxed.cif,-0.07213074,MnGa2Cu,12.0,0.0
MatterGen-mp20-base,Na8Rh3O7_relaxed.cif,0.0012005456,-1.2553017617522135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na8Rh3O7_relaxed.cif,-1.3663518,Na8Rh3O7,2.5555555555555554,1.11665284679121
MatterGen-mp20-base,Nb8BIBr9N_relaxed.cif,0.0006716624,-0.0213021955464705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb8BIBr9N_relaxed.cif,-0.9424095,Nb8BIBr9N,2.4,1.3928388277184118
MatterGen-mp20-base,MnV2CrS8_relaxed.cif,0.0009808466,-0.0570289114682855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnV2CrS8_relaxed.cif,-1.129897,MnV2CrS8,4.0,1.4142135623730951
MatterGen-mp20-base,NdB2Rh2C_relaxed.cif,0.0006617382,1.628877870457267e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdB2Rh2C_relaxed.cif,-0.58574486,NdB2Rh2C,2.6666666666666665,1.3743685418725535
MatterGen-mp20-base,Na2HN2O7_relaxed.cif,0.9997848,-0.3760323612657945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2HN2O7_relaxed.cif,-1.3026758,Na2HN2O7,2.1666666666666665,1.9075871903766
MatterGen-mp20-base,Nd8CoSnGe6_relaxed.cif,0.00037850067,-0.0192253721984023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd8CoSnGe6_relaxed.cif,-0.7933867,Nd8CoSnGe6,3.9375,2.3310070248714396
MatterGen-mp20-base,MoSeO5_relaxed.cif,0.9992386,-1.7254473862398154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoSeO5_relaxed.cif,-1.5887461,MoSeO5,1.5,0.6267831705280087
MatterGen-mp20-base,Nb4Fe2Se5N_relaxed.cif,0.00053447485,-1.2757103155967382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4Fe2Se5N_relaxed.cif,-0.85880554,Nb4Fe2Se5N,2.6666666666666665,1.6499158227686108
MatterGen-mp20-base,NaTaO2_relaxed.cif,-0.0019399524,-2.9014438681423056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTaO2_relaxed.cif,-2.5694268,NaTaO2,6.0,0.0
MatterGen-mp20-base,MnFeP2_relaxed.cif,-0.00066386163,-2.3615379275948354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnFeP2_relaxed.cif,-0.53171915,MnFeP2,6.0,0.0
MatterGen-mp20-base,NaYb3Ge5Pd_relaxed.cif,0.00024433807,-0.2637826976000498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaYb3Ge5Pd_relaxed.cif,-0.62541616,NaYb3Ge5Pd,5.9,1.8138357147217055
MatterGen-mp20-base,Na2LiNb2F13_relaxed.cif,1.0023863,-1.346800791793523,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2LiNb2F13_relaxed.cif,-3.355294,Na2LiNb2F13,2.6666666666666665,2.134374745810949
MatterGen-mp20-base,NaTlAu2_relaxed.cif,-0.0017933436,-0.7486738910860432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTlAu2_relaxed.cif,-0.17238395,NaTlAu2,8.0,0.0
MatterGen-mp20-base,Na4Cr(FeS4)2_relaxed.cif,0.0036386847,-1.772173477387449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4Cr(FeS4)2_relaxed.cif,-1.0059824,Na4Cr(FeS4)2,4.0,1.8973665961010275
MatterGen-mp20-base,Na2Ho3CrS6_relaxed.cif,0.00110282,-1.0390359755878197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Ho3CrS6_relaxed.cif,-1.9466726,Na2Ho3CrS6,5.416666666666667,0.9537935951882998
MatterGen-mp20-base,NaLa3O6_relaxed.cif,0.009294495,-0.5409958239411198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLa3O6_relaxed.cif,-3.0088985,NaLa3O6,3.5,1.5
MatterGen-mp20-base,Nb5AlC6_relaxed.cif,0.0007031858,-0.0608507257791221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb5AlC6_relaxed.cif,-0.31046513,Nb5AlC6,6.0,0.0
MatterGen-mp20-base,MoH4O5_relaxed.cif,1.0007564,-1.5181968832082726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoH4O5_relaxed.cif,-1.5585538,MoH4O5,1.0,0.0
MatterGen-mp20-base,NaLa2In7_relaxed.cif,-0.001036711,-7.89053435842911e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLa2In7_relaxed.cif,-0.38383806,NaLa2In7,9.6,1.9595917942265426
MatterGen-mp20-base,Nd3Sn2Ge3Ru2_relaxed.cif,0.0009009354,-3.300300085639744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Sn2Ge3Ru2_relaxed.cif,-0.6642822,Nd3Sn2Ge3Ru2,5.0,3.492849839314596
MatterGen-mp20-base,Na2WCl4O3_relaxed.cif,0.99965394,-0.6356709539046957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2WCl4O3_relaxed.cif,-1.7828845,Na2WCl4O3,2.2,1.4
MatterGen-mp20-base,NaSb3_relaxed.cif,-0.0052907206,-1.8267763845005087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSb3_relaxed.cif,-0.13611251,NaSb3,12.0,0.0
MatterGen-mp20-base,NdAu5_relaxed.cif,0.00066617504,-4.3346916306944223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdAu5_relaxed.cif,-0.47090715,NdAu5,8.0,2.0
MatterGen-mp20-base,Nd3Zn2Ge5_relaxed.cif,-0.00062581897,-8.028744290125425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Zn2Ge5_relaxed.cif,-0.6596322,Nd3Zn2Ge5,5.4,2.5377155080899043
MatterGen-mp20-base,Na8EuBr11_relaxed.cif,0.9982128,-0.0447128709148416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na8EuBr11_relaxed.cif,-1.8734573,Na8EuBr11,4.75,1.1779218989389746
MatterGen-mp20-base,NaTbPtBr8_relaxed.cif,0.997694,-0.0781629632733255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTbPtBr8_relaxed.cif,-1.5231854,NaTbPtBr8,2.4545454545454546,2.0164611829835306
MatterGen-mp20-base,Na2In3_relaxed.cif,-0.0019485466,-0.319544170648106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2In3_relaxed.cif,-0.14681701,Na2In3,11.6,1.2
MatterGen-mp20-base,Na3TeO4_relaxed.cif,1.00097,-0.1422715013291607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3TeO4_relaxed.cif,-1.8429004,Na3TeO4,2.75,1.8874586088176875
MatterGen-mp20-base,Na3TeWO7_relaxed.cif,1.000071,-6.791181725922757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3TeWO7_relaxed.cif,-2.0050354,Na3TeWO7,2.25,1.6393596310755
MatterGen-mp20-base,Nd3Zn2CoRu4_relaxed.cif,-0.00068923086,-1.0621508122828778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Zn2CoRu4_relaxed.cif,-0.10862067,Nd3Zn2CoRu4,5.6,1.7435595774162693
MatterGen-mp20-base,Nd5(CdPd)3_relaxed.cif,0.00054810196,-0.0266255250836138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd5(CdPd)3_relaxed.cif,-0.5786524,Nd5(CdPd)3,4.454545454545454,1.827250112931071
MatterGen-mp20-base,MnZnNi2_relaxed.cif,-0.00090260804,-1.278843536192672e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnZnNi2_relaxed.cif,-0.10251254,MnZnNi2,8.0,0.0
MatterGen-mp20-base,Na5(NiO2)3_relaxed.cif,-0.001710359,-0.0778459452039818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5(NiO2)3_relaxed.cif,-1.3136704,Na5(NiO2)3,3.142857142857143,1.3014905113063286
MatterGen-mp20-base,NaTb4(MgS4)2_relaxed.cif,1.0000554,-1.2709707484318818e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTb4(MgS4)2_relaxed.cif,-2.1576526,NaTb4(MgS4)2,4.4,1.7813852287849852
MatterGen-mp20-base,Na4Sb3_relaxed.cif,-0.0018610284,-0.4575675364701294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4Sb3_relaxed.cif,-0.41499826,Na4Sb3,4.571428571428571,1.5907898179514348
MatterGen-mp20-base,Nd2B2I3N5_relaxed.cif,1.0040329,-2.5880520386453654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2B2I3N5_relaxed.cif,-1.0642555,Nd2B2I3N5,2.5,1.3228756555322954
MatterGen-mp20-base,Nd2(InCo)3_relaxed.cif,-0.0002312176,-5.6547355239389815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2(InCo)3_relaxed.cif,-0.22543576,Nd2(InCo)3,3.5,1.118033988749895
MatterGen-mp20-base,Nd4MgSi10Pt_relaxed.cif,1.0784715e-05,-0.1400939826473982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4MgSi10Pt_relaxed.cif,-0.58913344,Nd4MgSi10Pt,6.375,3.7059917700933984
MatterGen-mp20-base,Nb2Ge2C_relaxed.cif,-0.00013813376,-1.384610749122297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Ge2C_relaxed.cif,-0.39415377,Nb2Ge2C,4.8,1.469693845669907
MatterGen-mp20-base,NbPd9Pt_relaxed.cif,-0.0002124235,-9.650640034261401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbPd9Pt_relaxed.cif,-0.22833687,NbPd9Pt,12.0,0.0
MatterGen-mp20-base,Na2YO3_relaxed.cif,1.0010852,-1.6894264317499357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2YO3_relaxed.cif,-2.488184,Na2YO3,5.0,1.0
MatterGen-mp20-base,MoPd5_relaxed.cif,-0.00039571524,-1.3456640360052033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoPd5_relaxed.cif,-0.1090285,MoPd5,12.0,0.0
MatterGen-mp20-base,NdEr2Te5Pd2_relaxed.cif,0.9892081,-0.0864250172443158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdEr2Te5Pd2_relaxed.cif,-1.3303375,NdEr2Te5Pd2,4.1,2.2561028345356955
MatterGen-mp20-base,Nb3CoGe2_relaxed.cif,0.0005747676,-0.0817573445873206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3CoGe2_relaxed.cif,-0.42136478,Nb3CoGe2,4.833333333333333,1.3437096247164249
MatterGen-mp20-base,NaZrTe2_relaxed.cif,0.99967,-0.8268698276035261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaZrTe2_relaxed.cif,-1.1183627,NaZrTe2,6.0,0.0
MatterGen-mp20-base,Ni2Ge3Te5_relaxed.cif,0.00082524493,-0.0199167397362753,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2Ge3Te5_relaxed.cif,-0.07245335,Ni2Ge3Te5,3.6,1.8
MatterGen-mp20-base,MnGeRu2_relaxed.cif,-0.0022939816,-4.8312501269904025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGeRu2_relaxed.cif,-0.22088568,MnGeRu2,8.0,0.0
MatterGen-mp20-base,NaNdO2_relaxed.cif,0.99819505,-9.416890408168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaNdO2_relaxed.cif,-2.9430587,NaNdO2,6.0,0.0
MatterGen-mp20-base,Na5As2Au_relaxed.cif,0.99902916,-1.0853374597542768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5As2Au_relaxed.cif,-0.46349478,Na5As2Au,4.5,3.3541019662496847
MatterGen-mp20-base,NdBi3(I4O)3_relaxed.cif,1.0000585,-0.0538560042276264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdBi3(I4O)3_relaxed.cif,-1.1379355,NdBi3(I4O)3,2.0,1.5894388284780525
MatterGen-mp20-base,MnSi2SnO10_relaxed.cif,1.0004601,-1.356635390654711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnSi2SnO10_relaxed.cif,-1.9365677,MnSi2SnO10,2.142857142857143,1.8844151368961315
MatterGen-mp20-base,Mo6PSe2S5_relaxed.cif,-0.00084522367,-0.0125241553410492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo6PSe2S5_relaxed.cif,-0.9368924,Mo6PSe2S5,4.571428571428571,0.9035079029052514
MatterGen-mp20-base,NdZn3(Te2S)2_relaxed.cif,-0.0014870614,-0.7253367211502619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdZn3(Te2S)2_relaxed.cif,-0.97200084,NdZn3(Te2S)2,3.8,1.9899748742132397
MatterGen-mp20-base,Nd(FeSi)2_relaxed.cif,0.0001924187,-1.2599416841266464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(FeSi)2_relaxed.cif,-0.57103896,Nd(FeSi)2,6.0,3.521363372331802
MatterGen-mp20-base,Na2SrSbO5_relaxed.cif,-0.0010630824,-2.750576990917017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2SrSbO5_relaxed.cif,-2.019458,Na2SrSbO5,3.111111111111111,1.6629588385661962
MatterGen-mp20-base,NaGd2Br4Cl3_relaxed.cif,0.9993634,-0.0803450799820409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaGd2Br4Cl3_relaxed.cif,-2.3571017,NaGd2Br4Cl3,2.6,1.2
MatterGen-mp20-base,NdRe5_relaxed.cif,-0.0016910322,-0.6519477301310651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdRe5_relaxed.cif,0.08220132,NdRe5,5.666666666666667,4.0483192671637065
MatterGen-mp20-base,Nd5Pt3_relaxed.cif,-0.00041888654,-0.1553091400181881,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd5Pt3_relaxed.cif,-0.88297987,Nd5Pt3,4.625,2.595067436503337
MatterGen-mp20-base,Nd2ZnCd2Ga_relaxed.cif,-0.000861153,-1.2377149213870693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2ZnCd2Ga_relaxed.cif,-0.42279404,Nd2ZnCd2Ga,10.666666666666666,1.4907119849998596
MatterGen-mp20-base,Na2SeCl7_relaxed.cif,1.0000992,-0.8840314099724571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2SeCl7_relaxed.cif,-1.3160616,Na2SeCl7,2.8,1.5999999999999999
MatterGen-mp20-base,NbC2_relaxed.cif,0.0026535504,-3.427300311715228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbC2_relaxed.cif,0.038262844,NbC2,2.6666666666666665,2.3570226039551585
MatterGen-mp20-base,NdSm4GeS4_relaxed.cif,-0.00060620904,-3.49319185818017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSm4GeS4_relaxed.cif,-2.0175009,NdSm4GeS4,6.0,0.0
MatterGen-mp20-base,Mo3Se4S_relaxed.cif,-0.002099298,-3.307244546436673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo3Se4S_relaxed.cif,-0.85869217,Mo3Se4S,4.5,1.5
MatterGen-mp20-base,NbSe_relaxed.cif,0.0012238547,-0.3616783881964104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbSe_relaxed.cif,-0.441308,NbSe,6.0,0.8660254037844386
MatterGen-mp20-base,Nb4(SBr)3_relaxed.cif,-0.0003123954,-0.2276232507973893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4(SBr)3_relaxed.cif,-1.241195,Nb4(SBr)3,4.1,0.9433981132056604
MatterGen-mp20-base,Nb2CoS4_relaxed.cif,0.0011265725,-5.90042777353166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2CoS4_relaxed.cif,-1.2188363,Nb2CoS4,2.857142857142857,2.231499907401901
MatterGen-mp20-base,Ni2P5W3_relaxed.cif,0.00027528778,-1.0995078246775851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2P5W3_relaxed.cif,-0.3451963,Ni2P5W3,3.8,1.5999999999999999
MatterGen-mp20-base,NdTa(Co2Mo)2_relaxed.cif,-0.0014583841,-0.0415661475395324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdTa(Co2Mo)2_relaxed.cif,-0.06440138,NdTa(Co2Mo)2,3.75,1.479019945774904
MatterGen-mp20-base,NbO3_relaxed.cif,-0.0010782406,-1.7308747251586811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbO3_relaxed.cif,-2.5405266,NbO3,2.25,1.0103629710818451
MatterGen-mp20-base,Mo3O7_relaxed.cif,0.9989283,-0.2087847362213034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo3O7_relaxed.cif,-1.97686,Mo3O7,2.0,1.4832396974191326
MatterGen-mp20-base,NaPdF2_relaxed.cif,0.0006549768,-3.7812698930636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPdF2_relaxed.cif,-1.8810127,NaPdF2,4.0,2.449489742783178
MatterGen-mp20-base,MoWSeS_relaxed.cif,-0.0025380552,-0.1648426547707028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoWSeS_relaxed.cif,-0.67827106,MoWSeS,4.5,2.179449471770337
MatterGen-mp20-base,NaLiAlH6_relaxed.cif,0.99742377,-3.775710309095555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLiAlH6_relaxed.cif,-0.3029393,NaLiAlH6,3.2222222222222223,1.7497795275581802
MatterGen-mp20-base,Nb2Cr4NiAsC3S_relaxed.cif,-0.00048901886,-0.0856838164149931,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Cr4NiAsC3S_relaxed.cif,-0.32716823,Nb2Cr4NiAsC3S,3.1666666666666665,1.2801909579781015
MatterGen-mp20-base,Nb6B2C3_relaxed.cif,0.00039422885,-0.0392606255914523,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb6B2C3_relaxed.cif,-0.58135724,Nb6B2C3,4.090909090909091,1.8807418968706546
MatterGen-mp20-base,Nd3Sm(SnPt2)2_relaxed.cif,0.0007067397,-0.0108222186757682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Sm(SnPt2)2_relaxed.cif,-1.0803293,Nd3Sm(SnPt2)2,4.4,1.3564659966250536
MatterGen-mp20-base,NaLaTiNbO6_relaxed.cif,-7.946044e-06,-3.4102269832633563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLaTiNbO6_relaxed.cif,-3.301351,NaLaTiNbO6,3.8,2.2715633383201097
MatterGen-mp20-base,Mo2WSe2S_relaxed.cif,-0.0004774779,-0.0801956033364449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2WSe2S_relaxed.cif,-0.7376665,Mo2WSe2S,4.583333333333333,1.3202482931462385
MatterGen-mp20-base,MnIn2Pt_relaxed.cif,-0.0013017058,-0.3151502089865109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnIn2Pt_relaxed.cif,-0.19112569,MnIn2Pt,12.0,0.0
MatterGen-mp20-base,MnO4_relaxed.cif,0.0016803704,-0.9047678095000712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnO4_relaxed.cif,-0.6117264,MnO4,2.0,1.0954451150103321
MatterGen-mp20-base,Mo(AsO4)3_relaxed.cif,0.99903166,-1.9688600382805265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo(AsO4)3_relaxed.cif,-1.4664567,Mo(AsO4)3,3.0,1.7320508075688772
MatterGen-mp20-base,MnV(FeSe4)2_relaxed.cif,0.0029332861,-0.0443872042897845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnV(FeSe4)2_relaxed.cif,-0.6194829,MnV(FeSe4)2,3.75,1.3616778865306827
MatterGen-mp20-base,NaSb(MoO4)2_relaxed.cif,0.9997759,-1.4879794023500736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSb(MoO4)2_relaxed.cif,-2.0102053,NaSb(MoO4)2,2.9166666666666665,1.2555432644432805
MatterGen-mp20-base,Nd2In2Au3_relaxed.cif,0.00056289136,-0.0312315075966537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2In2Au3_relaxed.cif,-0.69258463,Nd2In2Au3,5.714285714285714,1.979486637221574
MatterGen-mp20-base,NaC3_relaxed.cif,0.00076758116,-0.0697330612403866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaC3_relaxed.cif,0.15959778,NaC3,3.0,1.7320508075688772
MatterGen-mp20-base,Na2Ni7O11_relaxed.cif,0.0004534647,-1.5273422951284623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Ni7O11_relaxed.cif,-0.9087795,Na2Ni7O11,4.0,1.3416407864998738
MatterGen-mp20-base,NdZnAs2W_relaxed.cif,-0.0009038523,-0.1757539048966649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdZnAs2W_relaxed.cif,-0.61685896,NdZnAs2W,4.4,0.7999999999999999
MatterGen-mp20-base,MoH5NCl5_relaxed.cif,0.9991884,-0.3550104043696763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoH5NCl5_relaxed.cif,-0.9940225,MoH5NCl5,1.3333333333333333,0.6236095644623235
MatterGen-mp20-base,Na3VS3_relaxed.cif,-0.0035974234,-0.2686928608335891,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3VS3_relaxed.cif,-1.2964578,Na3VS3,2.7142857142857144,1.385051387833237
MatterGen-mp20-base,Na3V3O10_relaxed.cif,0.9997493,-1.0206165905736857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3V3O10_relaxed.cif,-2.1969578,Na3V3O10,2.25,1.6393596310755
MatterGen-mp20-base,Nb2Zn2NiP2_relaxed.cif,-3.6090612e-05,-1.3165771593721065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Zn2NiP2_relaxed.cif,-0.58481026,Nb2Zn2NiP2,4.0,1.3093073414159542
MatterGen-mp20-base,NbV5SnPt4Rh3_relaxed.cif,-0.0004756078,-0.6463612181296291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbV5SnPt4Rh3_relaxed.cif,-0.5080459,NbV5SnPt4Rh3,8.428571428571429,3.395675521144204
MatterGen-mp20-base,Nb5Al2GaCo4_relaxed.cif,0.0012943111,-0.0233579393759706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb5Al2GaCo4_relaxed.cif,-0.35026765,Nb5Al2GaCo4,8.0,3.265986323710904
MatterGen-mp20-base,NbCu5S6_relaxed.cif,0.005069975,-0.0453524003121484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCu5S6_relaxed.cif,-0.69644964,NbCu5S6,4.166666666666667,0.372677996249965
MatterGen-mp20-base,MnO2F_relaxed.cif,0.00012194365,-0.0814721916369848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnO2F_relaxed.cif,-1.6382002,MnO2F,2.7,1.676305461424021
MatterGen-mp20-base,NbTl(CoO3)2_relaxed.cif,0.9983406,-0.1343473318397124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbTl(CoO3)2_relaxed.cif,-1.773217,NbTl(CoO3)2,2.6,1.3564659966250536
MatterGen-mp20-base,Na2TbTaO6_relaxed.cif,0.9983697,-0.8899616537027838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2TbTaO6_relaxed.cif,-2.7721276,Na2TbTaO6,2.4,1.9595917942265424
MatterGen-mp20-base,NaFe2H4O5_relaxed.cif,0.9981358,-0.6902468486143843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaFe2H4O5_relaxed.cif,-1.5744319,NaFe2H4O5,2.0833333333333335,1.552328000849763
MatterGen-mp20-base,NaMnPd2_relaxed.cif,-0.0011303909,-0.1021718001018142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMnPd2_relaxed.cif,-0.040417045,NaMnPd2,12.0,0.0
MatterGen-mp20-base,MnCuSiO5_relaxed.cif,7.066131e-05,-2.579375383648257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnCuSiO5_relaxed.cif,-1.986117,MnCuSiO5,2.375,1.4086784586980805
MatterGen-mp20-base,Na3Cu2TeO6_relaxed.cif,0.99636185,-0.0881552089038381,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Cu2TeO6_relaxed.cif,-1.4786028,Na3Cu2TeO6,3.25,1.299038105676658
MatterGen-mp20-base,MnCu3Te4_relaxed.cif,0.0030066185,-0.1208142378672971,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnCu3Te4_relaxed.cif,-0.18062852,MnCu3Te4,4.0,0.0
MatterGen-mp20-base,Nd2Ge5Rh_relaxed.cif,-5.920604e-05,-1.1422260166700822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Ge5Rh_relaxed.cif,-0.65194404,Nd2Ge5Rh,5.125,3.6550478793033614
MatterGen-mp20-base,NaEuTlCd_relaxed.cif,-0.0015996993,-0.2207124599860003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaEuTlCd_relaxed.cif,-0.28471303,NaEuTlCd,8.0,0.0
MatterGen-mp20-base,NaSrH2_relaxed.cif,0.99847245,-11.94092663548586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSrH2_relaxed.cif,-0.4223845,NaSrH2,6.0,0.0
MatterGen-mp20-base,Nb4(CrGe)3_relaxed.cif,0.0007903725,-2.264938095325798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4(CrGe)3_relaxed.cif,-0.12133406,Nb4(CrGe)3,5.1,2.3430749027719964
MatterGen-mp20-base,Nd3AlGe2_relaxed.cif,7.11903e-05,-0.1552631654094581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3AlGe2_relaxed.cif,-0.757054,Nd3AlGe2,4.833333333333333,2.266911751455907
MatterGen-mp20-base,NdTi2O6_relaxed.cif,1.0028876,-1.623662342318756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdTi2O6_relaxed.cif,-3.216787,NdTi2O6,3.111111111111111,2.23330569358242
MatterGen-mp20-base,NbZnMoW2Se5S4_relaxed.cif,-0.0010247268,-2.073527496459614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbZnMoW2Se5S4_relaxed.cif,-0.92535675,NbZnMoW2Se5S4,3.7142857142857144,1.1605769149479943
MatterGen-mp20-base,MnVO4_relaxed.cif,0.93085027,-0.225161873459809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnVO4_relaxed.cif,-2.0221663,MnVO4,4.0,1.4142135623730951
MatterGen-mp20-base,MnGe2_relaxed.cif,-0.0008921176,-0.0906577477070859,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGe2_relaxed.cif,-0.056384176,MnGe2,5.333333333333333,1.699673171197595
MatterGen-mp20-base,Na2Mn2O7_relaxed.cif,0.0014176182,-1.551515716023914,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Mn2O7_relaxed.cif,-1.378078,Na2Mn2O7,3.090909090909091,1.8807418968706546
MatterGen-mp20-base,NdY2Cu6Bi11_relaxed.cif,3.107637e-05,-0.5941090055736333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdY2Cu6Bi11_relaxed.cif,-0.18461612,NdY2Cu6Bi11,5.1,2.826658805020514
MatterGen-mp20-base,MnNb3S8_relaxed.cif,0.0029823482,-0.1043713751565522,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnNb3S8_relaxed.cif,-1.3043844,MnNb3S8,4.0,1.4142135623730951
MatterGen-mp20-base,NaCeF8_relaxed.cif,1.0005814,-0.7143104934956571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCeF8_relaxed.cif,-2.8467474,NaCeF8,2.2,1.4000000000000001
MatterGen-mp20-base,NaDyTlHg_relaxed.cif,-0.0012379028,-4.8789310709724665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaDyTlHg_relaxed.cif,-0.26223338,NaDyTlHg,12.0,0.0
MatterGen-mp20-base,Ni2BiClO3_relaxed.cif,-0.00029279292,-0.789744363572257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2BiClO3_relaxed.cif,-1.323252,Ni2BiClO3,3.7142857142857144,1.2777531299998797
MatterGen-mp20-base,Nd2In6Cu_relaxed.cif,-0.00021719933,-5.225191114265628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2In6Cu_relaxed.cif,-0.3799799,Nd2In6Cu,6.444444444444445,4.271640619275797
MatterGen-mp20-base,Mo(WS2)2_relaxed.cif,0.06412928,-0.6396767080541399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo(WS2)2_relaxed.cif,-0.91313183,Mo(WS2)2,3.7142857142857144,1.0301575072754257
MatterGen-mp20-base,NdTm(BRh2)3_relaxed.cif,-0.0010743737,-0.0529601929006735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdTm(BRh2)3_relaxed.cif,-0.67567194,NdTm(BRh2)3,3.8181818181818183,2.16661368869327
MatterGen-mp20-base,MnPH3O7_relaxed.cif,0.99956167,-0.2895650725945441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnPH3O7_relaxed.cif,-1.604978,MnPH3O7,1.8333333333333333,1.51840559652405
MatterGen-mp20-base,Nd2Os3_relaxed.cif,-0.0023340695,-7.543560633945196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Os3_relaxed.cif,-0.11976056,Nd2Os3,4.8,3.249615361854384
MatterGen-mp20-base,MnZnPd2_relaxed.cif,-0.00053435937,-5.3574048823598294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnZnPd2_relaxed.cif,-0.38498282,MnZnPd2,8.0,0.0
MatterGen-mp20-base,Nb7Sn3_relaxed.cif,0.0017102137,-5.032794223869346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb7Sn3_relaxed.cif,-0.15336251,Nb7Sn3,8.8,0.9797958971132712
MatterGen-mp20-base,Nb5SnGe2_relaxed.cif,0.00039106607,-6.24940157006108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb5SnGe2_relaxed.cif,-0.29430264,Nb5SnGe2,5.5,3.278719262151
MatterGen-mp20-base,NdAl3Ni_relaxed.cif,-0.00059731305,-0.0742109534985409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdAl3Ni_relaxed.cif,-0.5927866,NdAl3Ni,5.2,5.5641710972974225
MatterGen-mp20-base,Nd2Ag4Sn2Ge_relaxed.cif,0.0005609505,-0.4826102046661605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Ag4Sn2Ge_relaxed.cif,-0.41894424,Nd2Ag4Sn2Ge,5.111111111111111,4.201704533597564
MatterGen-mp20-base,MnFe3Si2_relaxed.cif,-0.001992628,-0.1092391573858935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnFe3Si2_relaxed.cif,-0.3607629,MnFe3Si2,10.0,0.0
MatterGen-mp20-base,Na2Ti3CrS6_relaxed.cif,-0.002197966,-0.1876213569699105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Ti3CrS6_relaxed.cif,-1.5584575,Na2Ti3CrS6,4.833333333333333,1.3437096247164249
MatterGen-mp20-base,Ni3Ag_relaxed.cif,-0.00012330711,-8.777406678993124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni3Ag_relaxed.cif,0.14228123,Ni3Ag,12.0,0.0
MatterGen-mp20-base,Na6Zn3Ge7_relaxed.cif,-0.0009443313,-0.9702249660048752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6Zn3Ge7_relaxed.cif,-0.1133005,Na6Zn3Ge7,4.75,1.713913650100261
MatterGen-mp20-base,NdBIr3_relaxed.cif,-0.00023120642,-1.1250580048230197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdBIr3_relaxed.cif,-0.6260068,NdBIr3,4.8,3.919183588453085
MatterGen-mp20-base,NaLaYb4Ce3O11_relaxed.cif,0.0007001795,-0.038244800756803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLaYb4Ce3O11_relaxed.cif,-3.5986884,NaLaYb4Ce3O11,4.95,0.864580823289529
MatterGen-mp20-base,NaLi(MnGe)2_relaxed.cif,-0.0012744628,-1.4920750034244754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLi(MnGe)2_relaxed.cif,0.036269456,NaLi(MnGe)2,6.0,4.242640687119285
MatterGen-mp20-base,Nd3Ge4Ir3_relaxed.cif,0.0011627264,-0.0879098992065613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Ge4Ir3_relaxed.cif,-0.834502,Nd3Ge4Ir3,5.1,3.753664875824692
MatterGen-mp20-base,NaHoPd2_relaxed.cif,-0.0006357692,-1.6015508322659885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaHoPd2_relaxed.cif,-0.62150323,NaHoPd2,8.0,0.0
MatterGen-mp20-base,Na2Co3F13_relaxed.cif,1.0009824,-0.0854673666167992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Co3F13_relaxed.cif,-2.2066166,Na2Co3F13,2.2222222222222223,1.7177360926378118
MatterGen-mp20-base,Na2AlH5_relaxed.cif,0.9990126,-3.0620006186259605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2AlH5_relaxed.cif,-0.21659097,Na2AlH5,2.5,1.8027756377319946
MatterGen-mp20-base,MoPdRh_relaxed.cif,-0.00055154413,-0.0767504652337729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoPdRh_relaxed.cif,-0.23814969,MoPdRh,12.0,0.0
MatterGen-mp20-base,NbVC2_relaxed.cif,0.00059654564,-1.9969020021746138e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbVC2_relaxed.cif,-0.4794985,NbVC2,6.0,0.0
MatterGen-mp20-base,Nd2Fe4Si5Ge_relaxed.cif,-0.0008653216,-1.436618235259359e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Fe4Si5Ge_relaxed.cif,-0.52355826,Nd2Fe4Si5Ge,5.75,1.1636866703140785
MatterGen-mp20-base,NdNi3BC_relaxed.cif,-0.0014370345,-0.0523485539548581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdNi3BC_relaxed.cif,-0.36546534,NdNi3BC,1.8333333333333333,1.0671873729054748
MatterGen-mp20-base,NaTl2O2_relaxed.cif,1.0008671,-0.0758001057553917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTl2O2_relaxed.cif,-1.127813,NaTl2O2,2.9,1.1357816691600546
MatterGen-mp20-base,Ni2PW_relaxed.cif,-0.00020820275,-1.446087614555592e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2PW_relaxed.cif,-0.37964022,Ni2PW,4.25,2.165063509461097
MatterGen-mp20-base,MnVIr_relaxed.cif,-0.002825465,-1.0216227168880686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnVIr_relaxed.cif,-0.025735632,MnVIr,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,NaLa3TiO7_relaxed.cif,0.9980496,-0.558419022375904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLa3TiO7_relaxed.cif,-3.5617387,NaLa3TiO7,2.9166666666666665,1.7057907908715602
MatterGen-mp20-base,MnGa2Ge_relaxed.cif,-0.00095465034,-0.1508282947410714,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGa2Ge_relaxed.cif,-0.041096345,MnGa2Ge,5.0,2.0
MatterGen-mp20-base,Nb2CoGe2_relaxed.cif,0.0004268214,-0.0160204445070519,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2CoGe2_relaxed.cif,-0.4020238,Nb2CoGe2,4.15,1.7965244223221681
MatterGen-mp20-base,Nb7Sn_relaxed.cif,0.0022085272,-8.723471520617356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb7Sn_relaxed.cif,-0.04718557,Nb7Sn,8.0,0.0
MatterGen-mp20-base,MnF6_relaxed.cif,0.07512169,-2.6553804846097645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnF6_relaxed.cif,-1.9470294,MnF6,1.7142857142857142,1.7496355305594131
MatterGen-mp20-base,NdLuHg2_relaxed.cif,-0.0013064183,-2.5464028380119784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdLuHg2_relaxed.cif,-0.46512774,NdLuHg2,8.0,0.0
MatterGen-mp20-base,NdC2_relaxed.cif,0.0004374571,-1.3147835754581374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdC2_relaxed.cif,-0.122732446,NdC2,4.0,4.242640687119285
MatterGen-mp20-base,Nb4(PRu)3_relaxed.cif,-0.0003099218,-4.169257849845345,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4(PRu)3_relaxed.cif,-0.71416175,Nb4(PRu)3,4.95,2.178875856950093
MatterGen-mp20-base,NdMg7_relaxed.cif,0.00035621598,-1.525295847428935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdMg7_relaxed.cif,-0.043622255,NdMg7,8.25,0.6614378277661477
MatterGen-mp20-base,Nd(GaPd2)2_relaxed.cif,-0.00024173036,-0.57805959829621,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(GaPd2)2_relaxed.cif,-0.75804925,Nd(GaPd2)2,6.0,2.6726124191242437
MatterGen-mp20-base,Nd4Ga5Co2Si_relaxed.cif,0.00078021735,-7.081560365614746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4Ga5Co2Si_relaxed.cif,-0.5990227,Nd4Ga5Co2Si,5.166666666666667,2.9953667926019047
MatterGen-mp20-base,Nd2IrPd_relaxed.cif,5.6669116e-05,-6.599763157979044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2IrPd_relaxed.cif,-0.71058464,Nd2IrPd,8.0,0.0
MatterGen-mp20-base,NaMo2O7_relaxed.cif,1.0002478,-1.9332367238927093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMo2O7_relaxed.cif,-1.9778024,NaMo2O7,1.9,1.2206555615733703
MatterGen-mp20-base,Na3MnCl4_relaxed.cif,0.0026314482,-1.3060803380143024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3MnCl4_relaxed.cif,-1.8840377,Na3MnCl4,6.0,0.0
MatterGen-mp20-base,NO3_relaxed.cif,0.999215,-0.3106327632727675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NO3_relaxed.cif,-0.7711847,NO3,1.5,0.8660254037844386
MatterGen-mp20-base,NaLi2GaFe2CoS8_relaxed.cif,-5.143881e-05,-0.10840823510243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLi2GaFe2CoS8_relaxed.cif,-0.9718007,NaLi2GaFe2CoS8,3.066666666666667,0.9977753031397176
MatterGen-mp20-base,Nd4Zn13Sn2_relaxed.cif,-0.000512626,-0.0171488024180187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4Zn13Sn2_relaxed.cif,-0.39947873,Nd4Zn13Sn2,5.7894736842105265,2.015177865165963
MatterGen-mp20-base,Nd2Cu3Sb4_relaxed.cif,0.00017472357,-0.6224075262180588,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Cu3Sb4_relaxed.cif,-0.6527112,Nd2Cu3Sb4,6.0,4.496912521077347
MatterGen-mp20-base,Nd2Lu_relaxed.cif,5.9358776e-05,-0.2024136354802268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Lu_relaxed.cif,0.012736827,Nd2Lu,12.0,0.0
MatterGen-mp20-base,MnFe4Co2(AsSe2)3_relaxed.cif,-0.00011920929,-1.629566538898389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnFe4Co2(AsSe2)3_relaxed.cif,-0.14430207,MnFe4Co2(AsSe2)3,4.5625,1.2231491119238078
MatterGen-mp20-base,MnV2Fe2O7_relaxed.cif,0.0005416535,-0.3642761376934777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnV2Fe2O7_relaxed.cif,-2.0781112,MnV2Fe2O7,4.25,1.299038105676658
MatterGen-mp20-base,NaSnSb4_relaxed.cif,-0.0009392202,-0.1623778155778556,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSnSb4_relaxed.cif,-0.20130877,NaSnSb4,3.8333333333333335,2.4094720491334933
MatterGen-mp20-base,Nb2Os9_relaxed.cif,-0.0018366575,-7.31246718095979e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Os9_relaxed.cif,-0.09695186,Nb2Os9,12.0,0.0
MatterGen-mp20-base,Mo6(PW)5_relaxed.cif,-0.0004218705,-0.0735371883953776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo6(PW)5_relaxed.cif,-0.3518219,Mo6(PW)5,4.125,1.5360257159305635
MatterGen-mp20-base,Ni2P4W5_relaxed.cif,0.00047726557,-0.9160023376095564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2P4W5_relaxed.cif,-0.32212812,Ni2P4W5,4.545454545454546,1.776801844153824
MatterGen-mp20-base,NaCe4S5_relaxed.cif,-0.0012206286,-1.9507701629541346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCe4S5_relaxed.cif,-2.1198113,NaCe4S5,6.0,0.0
MatterGen-mp20-base,NaV2SeS3_relaxed.cif,0.00022121519,-0.0811852733597046,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaV2SeS3_relaxed.cif,-1.2788472,NaV2SeS3,3.857142857142857,1.7261494247992246
MatterGen-mp20-base,Na5Ru2O7_relaxed.cif,0.00036325678,-0.155902280577614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Ru2O7_relaxed.cif,-1.6821709,Na5Ru2O7,3.0,1.889822365046136
MatterGen-mp20-base,Na3BiCl8_relaxed.cif,1.0011215,-0.2618159378079654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3BiCl8_relaxed.cif,-1.5932329,Na3BiCl8,3.3333333333333335,1.3743685418725535
MatterGen-mp20-base,Nd2AlB5O12_relaxed.cif,1.0020325,-0.7178839617772462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2AlB5O12_relaxed.cif,-3.2063231,Nd2AlB5O12,2.25,1.4448183276799889
MatterGen-mp20-base,Nd4In4Si2Rh_relaxed.cif,0.0006969683,-0.9135809757912824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4In4Si2Rh_relaxed.cif,-0.6315856,Nd4In4Si2Rh,3.8181818181818183,2.9792672014861705
MatterGen-mp20-base,Nb5C4_relaxed.cif,0.0007306598,-1.757875346876201e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb5C4_relaxed.cif,-0.48176107,Nb5C4,5.333333333333333,1.247219128924647
MatterGen-mp20-base,Na2LiCo(SiO3)3_relaxed.cif,0.9994594,-0.4449138174434329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2LiCo(SiO3)3_relaxed.cif,-2.6285834,Na2LiCo(SiO3)3,2.1875,1.2358574958303243
MatterGen-mp20-base,Na12As7_relaxed.cif,0.98584557,-1.0260201520908778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na12As7_relaxed.cif,-0.4429402,Na12As7,4.2105263157894735,2.586990679462002
MatterGen-mp20-base,MnP3O8_relaxed.cif,1.000739,-6.120098444775669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnP3O8_relaxed.cif,-2.498318,MnP3O8,2.0833333333333335,1.1873172373979173
MatterGen-mp20-base,Nb2AlFe_relaxed.cif,0.000995528,-2.3081921063071773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2AlFe_relaxed.cif,-0.16408215,Nb2AlFe,12.0,0.0
MatterGen-mp20-base,Na5P2O9_relaxed.cif,0.9990423,-0.124126456992244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5P2O9_relaxed.cif,-2.1806717,Na5P2O9,2.5,1.5
MatterGen-mp20-base,Nd2C3_relaxed.cif,0.0012170598,-0.1548255753633838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2C3_relaxed.cif,-0.079265825,Nd2C3,2.0,2.0
MatterGen-mp20-base,NdSiPt_relaxed.cif,-0.00025325269,4.2875876769326455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSiPt_relaxed.cif,-1.1336894,NdSiPt,5.777777777777778,4.416579314300398
MatterGen-mp20-base,MnReSi2_relaxed.cif,-0.000336349,-0.1038287796096967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnReSi2_relaxed.cif,-0.34121057,MnReSi2,7.125,0.33071891388307384
MatterGen-mp20-base,Na11SiAs4_relaxed.cif,0.9999907,-0.0241145192589327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na11SiAs4_relaxed.cif,-0.402359,Na11SiAs4,5.4375,2.5487435630129602
MatterGen-mp20-base,Na5Mo(WO6)2_relaxed.cif,1.0000176,-0.834026010027896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Mo(WO6)2_relaxed.cif,-2.153576,Na5Mo(WO6)2,2.25,1.6085707942145413
MatterGen-mp20-base,Na5Nb2WO12_relaxed.cif,0.99986887,-3.146252015873725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Nb2WO12_relaxed.cif,-2.329003,Na5Nb2WO12,2.05,1.2439855304624727
MatterGen-mp20-base,Nb6PSe5_relaxed.cif,0.0006256886,-1.228878885275564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb6PSe5_relaxed.cif,-0.5541483,Nb6PSe5,4.833333333333333,1.1426091000668408
MatterGen-mp20-base,NbTlNi2PSe2_relaxed.cif,-0.00014644489,-0.0262797032303979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbTlNi2PSe2_relaxed.cif,-0.63784343,NbTlNi2PSe2,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,Nb10SiGe3_relaxed.cif,0.00092190877,-0.0167627720522867,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb10SiGe3_relaxed.cif,-0.332423,Nb10SiGe3,7.928571428571429,1.3343958351621001
MatterGen-mp20-base,NdMg(BO2)3_relaxed.cif,1.0010104,-0.2473131339206581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdMg(BO2)3_relaxed.cif,-2.929536,NdMg(BO2)3,2.1818181818181817,1.6958871005616027
MatterGen-mp20-base,Na2CrNiPS4_relaxed.cif,0.00050865486,-1.8565396767471642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2CrNiPS4_relaxed.cif,-1.0308739,Na2CrNiPS4,3.5555555555555554,2.006163342807532
MatterGen-mp20-base,NaEuNb4O11F_relaxed.cif,0.00012689829,-1.527140428518991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaEuNb4O11F_relaxed.cif,-3.1032465,NaEuNb4O11F,2.611111111111111,1.5325682471259692
MatterGen-mp20-base,NaZrMoO7_relaxed.cif,0.001705613,-0.5059417862554988,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaZrMoO7_relaxed.cif,-1.9805647,NaZrMoO7,3.0,1.7320508075688772
MatterGen-mp20-base,NaFeNiO3_relaxed.cif,0.3419188,-0.891972071167038,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaFeNiO3_relaxed.cif,-1.4990242,NaFeNiO3,4.0,1.4142135623730951
MatterGen-mp20-base,NaPrGeCl_relaxed.cif,0.9314147,-1.447667861878677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPrGeCl_relaxed.cif,-1.3325019,NaPrGeCl,6.0,0.0
MatterGen-mp20-base,NaCr2F7_relaxed.cif,1.0024424,-0.5978998061372297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCr2F7_relaxed.cif,-2.9716318,NaCr2F7,2.7,1.6155494421403513
MatterGen-mp20-base,MnVZn2(PO6)2_relaxed.cif,0.9998182,-0.333286413275392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnVZn2(PO6)2_relaxed.cif,-2.1800463,MnVZn2(PO6)2,1.8333333333333333,1.2583057392117916
MatterGen-mp20-base,NdNbAl2O7_relaxed.cif,1.0014718,-0.5843302962817769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdNbAl2O7_relaxed.cif,-3.430408,NdNbAl2O7,2.3636363636363638,1.4937887931959075
MatterGen-mp20-base,Nd3As6Pd5_relaxed.cif,0.0001428239,-0.0954563247079894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3As6Pd5_relaxed.cif,-0.8943553,Nd3As6Pd5,4.214285714285714,2.006367415026877
MatterGen-mp20-base,Na3EuCl6_relaxed.cif,0.012167655,-0.0255762202709723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3EuCl6_relaxed.cif,-2.2508526,Na3EuCl6,3.9,1.2609520212918492
MatterGen-mp20-base,Na3Ti2(SiO4)2_relaxed.cif,1.0005904,-0.2277978971253413,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Ti2(SiO4)2_relaxed.cif,-2.7891595,Na3Ti2(SiO4)2,2.2,1.3759844960366863
MatterGen-mp20-base,Na6Nb3O11_relaxed.cif,1.0000898,-1.1423332816967364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6Nb3O11_relaxed.cif,-2.570112,Na6Nb3O11,2.5,1.466287829861518
MatterGen-mp20-base,Nd2Re3Ge2As13_relaxed.cif,-0.0017444231,-0.0357607155799592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Re3Ge2As13_relaxed.cif,-0.37764055,Nd2Re3Ge2As13,4.3,2.0518284528683193
MatterGen-mp20-base,NdAgPd6_relaxed.cif,-0.00083171204,-1.1552781723252942e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdAgPd6_relaxed.cif,-0.4839328,NdAgPd6,12.0,0.0
MatterGen-mp20-base,MnCrCo2(GeO4)3_relaxed.cif,1.0011168,-0.1025297505063254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnCrCo2(GeO4)3_relaxed.cif,-1.8409348,MnCrCo2(GeO4)3,3.4210526315789473,1.4623625252052426
MatterGen-mp20-base,NaLi3S2_relaxed.cif,0.9985348,-0.0826874827267433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLi3S2_relaxed.cif,-1.4192815,NaLi3S2,5.0,1.2909944487358056
MatterGen-mp20-base,Nd6Mg2TlCd11_relaxed.cif,-0.00065788627,-0.0281618776943398,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd6Mg2TlCd11_relaxed.cif,-0.3253564,Nd6Mg2TlCd11,9.5,1.5329709716755893
MatterGen-mp20-base,NdGaAg2_relaxed.cif,-0.0005574748,-0.7433263565066455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGaAg2_relaxed.cif,-0.38594258,NdGaAg2,6.0,3.5355339059327378
MatterGen-mp20-base,Na5Ge4N7_relaxed.cif,0.99994934,-0.1490115867707317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Ge4N7_relaxed.cif,-0.39009154,Na5Ge4N7,2.625,0.7806247497997998
MatterGen-mp20-base,Nb3Se4_relaxed.cif,0.0010366589,-1.993334632602446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3Se4_relaxed.cif,-1.0081915,Nb3Se4,5.0,0.7559289460184544
MatterGen-mp20-base,Na7Cu4PS6_relaxed.cif,1.0012922,-0.0587083806178595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na7Cu4PS6_relaxed.cif,-0.9423379,Na7Cu4PS6,3.111111111111111,1.4098419489388356
MatterGen-mp20-base,Na3Sr5InAs5_relaxed.cif,1.0012053,-0.0446345320295158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Sr5InAs5_relaxed.cif,-0.8620864,Na3Sr5InAs5,3.5714285714285716,1.9166296949998198
MatterGen-mp20-base,MnSnO4_relaxed.cif,0.9988383,-3.070426962103022e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnSnO4_relaxed.cif,-1.9271854,MnSnO4,4.0,1.4142135623730951
MatterGen-mp20-base,NdNb3(CoB2)2_relaxed.cif,-0.00010093674,-0.0400671442478566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdNb3(CoB2)2_relaxed.cif,-0.49876985,NdNb3(CoB2)2,3.7,2.2825424421026654
MatterGen-mp20-base,MnGaPt2_relaxed.cif,-0.001070153,-1.741158896169828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGaPt2_relaxed.cif,-0.5136756,MnGaPt2,8.0,0.0
MatterGen-mp20-base,Na2Cu2Cl5_relaxed.cif,0.9991524,-0.042837234479676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Cu2Cl5_relaxed.cif,-1.3813287,Na2Cu2Cl5,2.888888888888889,1.5234788000891208
MatterGen-mp20-base,Na2AgO_relaxed.cif,0.99670243,-1.0382801342783006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2AgO_relaxed.cif,-0.953611,Na2AgO,3.0,1.8708286933869707
MatterGen-mp20-base,Na3Yb3Br8_relaxed.cif,0.012450725,-0.1089855792692678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Yb3Br8_relaxed.cif,-2.116888,Na3Yb3Br8,4.428571428571429,1.049781318335648
MatterGen-mp20-base,NbI4_relaxed.cif,0.9993417,-0.0056693282345833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbI4_relaxed.cif,-0.50497293,NbI4,2.0,1.0954451150103321
MatterGen-mp20-base,NaTi3O6_relaxed.cif,0.0021116324,-2.090293156239539,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTi3O6_relaxed.cif,-3.2034962,NaTi3O6,3.5,1.284523257866513
MatterGen-mp20-base,Nd(TmGe2)3_relaxed.cif,-1.3127923e-05,-0.0407630345165789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(TmGe2)3_relaxed.cif,-0.7306541,Nd(TmGe2)3,4.5,2.9410882339705484
MatterGen-mp20-base,NaRuF6_relaxed.cif,0.99907696,-0.643754997076873,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaRuF6_relaxed.cif,-2.4089077,NaRuF6,2.25,2.165063509461097
MatterGen-mp20-base,MnIn2BiS8_relaxed.cif,1.0197028,-1.3050633484771883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnIn2BiS8_relaxed.cif,-0.79895556,MnIn2BiS8,3.0833333333333335,1.4409680388158819
MatterGen-mp20-base,Na2SnPt_relaxed.cif,-0.0004366748,-0.2424724274473867,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2SnPt_relaxed.cif,-0.36588007,Na2SnPt,4.0,0.7071067811865476
MatterGen-mp20-base,NdSm5Tl12_relaxed.cif,-0.00040178,-2.6123125767553465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSm5Tl12_relaxed.cif,-0.31970817,NdSm5Tl12,8.0,1.7950549357115013
MatterGen-mp20-base,Nb3N2_relaxed.cif,-2.5987625e-05,-2.1311884746636882e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3N2_relaxed.cif,-1.0592008,Nb3N2,4.8,1.1661903789690602
MatterGen-mp20-base,Nd2Ge4Rh_relaxed.cif,-0.00023260713,-0.1540047683034659,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Ge4Rh_relaxed.cif,-0.76169825,Nd2Ge4Rh,5.428571428571429,3.8119040183218096
MatterGen-mp20-base,Na3TmCu2HClO6_relaxed.cif,-0.0006552078,-4.107878928731779,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3TmCu2HClO6_relaxed.cif,-1.8611648,Na3TmCu2HClO6,3.142857142857143,1.6842608746502281
MatterGen-mp20-base,NdEr_relaxed.cif,-0.00015124679,-0.4937374897147688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdEr_relaxed.cif,0.016798913,NdEr,12.0,0.0
MatterGen-mp20-base,Nb2SiAs3_relaxed.cif,0.00039962307,-0.0597383372519571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2SiAs3_relaxed.cif,-0.49368685,Nb2SiAs3,7.333333333333333,1.699673171197595
MatterGen-mp20-base,NaEuI3_relaxed.cif,0.9937178,-7.077160434634444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaEuI3_relaxed.cif,-1.7246428,NaEuI3,4.6,1.1135528725660042
MatterGen-mp20-base,Na(FeO3)2_relaxed.cif,-0.0014442056,-1.2736684156496023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na(FeO3)2_relaxed.cif,-1.3809828,Na(FeO3)2,3.5555555555555554,1.892154040658489
MatterGen-mp20-base,NdSmFe10_relaxed.cif,-0.0009003915,-1.2349881100220333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSmFe10_relaxed.cif,-0.0009598583,NdSmFe10,9.0,4.123105625617661
MatterGen-mp20-base,Nb3P6H_relaxed.cif,-0.00038331002,-0.0775475957039672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3P6H_relaxed.cif,-0.44292787,Nb3P6H,6.7,4.075536774462966
MatterGen-mp20-base,NbTlO4_relaxed.cif,0.99974704,-1.645035630981152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbTlO4_relaxed.cif,-2.201608,NbTlO4,2.3333333333333335,1.9720265943665387
MatterGen-mp20-base,MnNb2Ru_relaxed.cif,0.0012729615,-1.050321845757981e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnNb2Ru_relaxed.cif,-0.2375589,MnNb2Ru,8.0,0.0
MatterGen-mp20-base,Nb6AlZnC_relaxed.cif,0.001438316,-0.0697787081731979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb6AlZnC_relaxed.cif,-0.25540513,Nb6AlZnC,7.333333333333333,2.581988897471611
MatterGen-mp20-base,NaSm3Te4_relaxed.cif,0.0014124103,-0.3414316530980317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSm3Te4_relaxed.cif,-1.5274793,NaSm3Te4,6.0,0.0
MatterGen-mp20-base,Na2TiMn4VO8_relaxed.cif,-0.00016444921,-1.2494714248810244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2TiMn4VO8_relaxed.cif,-2.1929028,Na2TiMn4VO8,4.875,1.6909686573085854
MatterGen-mp20-base,Na2MoH6_relaxed.cif,0.999583,-0.72903589147695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2MoH6_relaxed.cif,-0.2624451,Na2MoH6,2.4444444444444446,2.060804110110156
MatterGen-mp20-base,NbSnTe3P_relaxed.cif,0.0003810674,-1.067506684656829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbSnTe3P_relaxed.cif,-0.4156044,NbSnTe3P,3.3333333333333335,1.4907119849998598
MatterGen-mp20-base,NdTaO5_relaxed.cif,1.001382,-1.2511475699536727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdTaO5_relaxed.cif,-3.0504797,NdTaO5,2.142857142857143,1.551825784457174
MatterGen-mp20-base,NbTe6MoWSe2_relaxed.cif,0.14028543,-3.584136872082392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbTe6MoWSe2_relaxed.cif,-0.34689432,NbTe6MoWSe2,4.363636363636363,1.4937887931959075
MatterGen-mp20-base,Nb2NiTe3_relaxed.cif,0.00013199076,-0.0860987884512344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2NiTe3_relaxed.cif,-0.5139663,Nb2NiTe3,4.25,2.165063509461097
MatterGen-mp20-base,NaGdPd2_relaxed.cif,-0.00066579133,-8.148069949230883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaGdPd2_relaxed.cif,-0.5623369,NaGdPd2,8.0,0.0
MatterGen-mp20-base,Nd2CdPt3_relaxed.cif,-0.00051925704,-2.79471192675848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2CdPt3_relaxed.cif,-0.95911264,Nd2CdPt3,7.333333333333333,1.247219128924647
MatterGen-mp20-base,NdZr2Sb3_relaxed.cif,-0.00042711198,-0.0647238251318109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdZr2Sb3_relaxed.cif,-0.9206021,NdZr2Sb3,5.666666666666667,1.3743685418725535
MatterGen-mp20-base,Na3Sc5O11_relaxed.cif,1.0011992,-0.126888579635838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Sc5O11_relaxed.cif,-2.9621716,Na3Sc5O11,3.0,1.2139539573337679
MatterGen-mp20-base,Na4La2BrO5_relaxed.cif,0.99958456,-0.2453294394835374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4La2BrO5_relaxed.cif,-2.6640918,Na4La2BrO5,4.666666666666667,1.6499158227686108
MatterGen-mp20-base,NdSm2Te5_relaxed.cif,0.9994203,-0.0586603963097023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSm2Te5_relaxed.cif,-1.5177426,NdSm2Te5,5.0625,1.4776988021921111
MatterGen-mp20-base,Nb6IrS8_relaxed.cif,0.0005950667,-2.3366043603896665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb6IrS8_relaxed.cif,-1.3182892,Nb6IrS8,4.266666666666667,1.1234866364235145
MatterGen-mp20-base,Nb3N2O6F_relaxed.cif,1.0008742,-2.6611756369671324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3N2O6F_relaxed.cif,-2.4676135,Nb3N2O6F,2.1666666666666665,1.3437096247164249
MatterGen-mp20-base,NbCo4S5_relaxed.cif,0.000829421,-1.0293033883694962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCo4S5_relaxed.cif,-0.9145131,NbCo4S5,4.0,0.7745966692414834
MatterGen-mp20-base,NbAl6Si_relaxed.cif,0.000470113,-6.769681241970495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbAl6Si_relaxed.cif,-0.18114305,NbAl6Si,12.0,0.0
MatterGen-mp20-base,Nd2V2Rh2Au3_relaxed.cif,-0.0009524487,-0.0585055154270193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2V2Rh2Au3_relaxed.cif,-0.5240406,Nd2V2Rh2Au3,4.111111111111111,2.766644355108607
MatterGen-mp20-base,Nb2C2SBr4_relaxed.cif,0.99785423,-0.8850903612116638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2C2SBr4_relaxed.cif,-0.81018555,Nb2C2SBr4,1.5555555555555556,0.6849348892187752
MatterGen-mp20-base,Na4(GeAs2)3_relaxed.cif,0.9988179,-0.041326625411356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4(GeAs2)3_relaxed.cif,-0.26903522,Na4(GeAs2)3,3.1538461538461537,1.0262818510866412
MatterGen-mp20-base,Nb2SiIr3_relaxed.cif,0.000891231,-6.59571863105539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2SiIr3_relaxed.cif,-0.65636045,Nb2SiIr3,8.666666666666666,2.8674417556808756
MatterGen-mp20-base,NaH2PtO5_relaxed.cif,0.99852407,-0.4634334817073252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaH2PtO5_relaxed.cif,-1.042085,NaH2PtO5,1.7777777777777777,1.0304020550550783
MatterGen-mp20-base,MnPd3_relaxed.cif,-1.3444573e-05,-8.59118596373443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnPd3_relaxed.cif,-0.2378174,MnPd3,12.0,0.0
MatterGen-mp20-base,Mo2NF3_relaxed.cif,1.0016483,-1.2057962985379975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2NF3_relaxed.cif,-1.8301849,Mo2NF3,3.3333333333333335,1.49071198499986
MatterGen-mp20-base,Na2LiMnF6_relaxed.cif,0.99946964,-0.1628882437674601,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2LiMnF6_relaxed.cif,-3.0064619,Na2LiMnF6,2.7,1.6155494421403513
MatterGen-mp20-base,Na2CoC2O5_relaxed.cif,0.9988619,-1.7863667880719518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2CoC2O5_relaxed.cif,-1.7706419,Na2CoC2O5,2.3,1.4866068747318504
MatterGen-mp20-base,Nb3Si8Ir5Rh2_relaxed.cif,0.0010721982,-2.2187102535606003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3Si8Ir5Rh2_relaxed.cif,-0.6465536,Nb3Si8Ir5Rh2,6.888888888888889,2.9606472432164948
MatterGen-mp20-base,Na3Pd3O7_relaxed.cif,1.0218568,-0.0902232245687069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Pd3O7_relaxed.cif,-1.2547805,Na3Pd3O7,3.076923076923077,1.4390989949130544
MatterGen-mp20-base,MnSi4Ni_relaxed.cif,-0.0004449971,-2.301313555914083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnSi4Ni_relaxed.cif,-0.15876997,MnSi4Ni,6.666666666666667,1.1055415967851332
MatterGen-mp20-base,Nd5O9_relaxed.cif,0.99921954,-0.0428349345070828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd5O9_relaxed.cif,-3.351745,Nd5O9,4.428571428571429,1.635074734608514
MatterGen-mp20-base,Nd3Cu3TeSO_relaxed.cif,-0.036844738,-0.0938692280835511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Cu3TeSO_relaxed.cif,-1.3791151,Nd3Cu3TeSO,3.888888888888889,1.6629588385661962
MatterGen-mp20-base,NdCu3Ni2_relaxed.cif,4.624203e-05,-2.1951791258350025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCu3Ni2_relaxed.cif,-0.23367456,NdCu3Ni2,7.0,1.0
MatterGen-mp20-base,NdCoCl6_relaxed.cif,1.0015336,-0.4945635394171401,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCoCl6_relaxed.cif,-1.8572209,NdCoCl6,2.125,1.6153559979150107
MatterGen-mp20-base,NaIn2F6_relaxed.cif,1.0012952,-8.227795410028829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaIn2F6_relaxed.cif,-2.8845365,NaIn2F6,3.4444444444444446,1.4229164972072998
MatterGen-mp20-base,Nb9AlSn2_relaxed.cif,0.0016178079,-9.281928740030602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb9AlSn2_relaxed.cif,-0.1656867,Nb9AlSn2,9.333333333333334,0.9428090415820632
MatterGen-mp20-base,Nd(NiP)2_relaxed.cif,-0.00037428364,-1.1867540638665633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(NiP)2_relaxed.cif,-0.98801196,Nd(NiP)2,7.0,5.019960159204453
MatterGen-mp20-base,NdNiO3_relaxed.cif,0.9998039,-8.643649493090874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdNiO3_relaxed.cif,-2.2909954,NdNiO3,3.2,2.6381811916545836
MatterGen-mp20-base,Nd2CuAu_relaxed.cif,-0.0005463958,-3.9645033263822734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2CuAu_relaxed.cif,-0.44292665,Nd2CuAu,8.0,0.0
MatterGen-mp20-base,NaAlF6_relaxed.cif,1.0035032,-1.1555510626820424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaAlF6_relaxed.cif,-2.9789076,NaAlF6,2.25,2.165063509461097
MatterGen-mp20-base,NdP2Pd3_relaxed.cif,0.00010724366,-0.0542326623333688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdP2Pd3_relaxed.cif,-0.90785587,NdP2Pd3,5.666666666666667,3.8586123009300746
MatterGen-mp20-base,MnPdRh2_relaxed.cif,-0.00054147094,-7.925292759745617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnPdRh2_relaxed.cif,-0.15920688,MnPdRh2,12.0,0.0
MatterGen-mp20-base,Na2InAs2O7_relaxed.cif,0.99961865,-5.266844574070245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2InAs2O7_relaxed.cif,-1.9556912,Na2InAs2O7,2.0,1.35400640077266
MatterGen-mp20-base,NaLa3NdInWO12_relaxed.cif,0.9990015,-1.7454215473915833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLa3NdInWO12_relaxed.cif,-2.9950798,NaLa3NdInWO12,2.3684210526315788,1.5630781478860523
MatterGen-mp20-base,Nb10PSe9_relaxed.cif,0.0007001795,-0.1912476716857215,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb10PSe9_relaxed.cif,-0.9339818,Nb10PSe9,6.0,1.7320508075688772
MatterGen-mp20-base,MnGaPd2_relaxed.cif,0.00034072995,-1.0047464818654393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGaPd2_relaxed.cif,-0.43409503,MnGaPd2,12.0,0.0
MatterGen-mp20-base,Nd(BiO2)2_relaxed.cif,0.9991766,-0.081268612315254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(BiO2)2_relaxed.cif,-2.3557227,Nd(BiO2)2,4.571428571428571,1.3997084244475304
MatterGen-mp20-base,Na2Nb5S13_relaxed.cif,0.00043182448,-0.042626516254895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Nb5S13_relaxed.cif,-1.3459055,Na2Nb5S13,3.3,1.4866068747318508
MatterGen-mp20-base,NbCrRuC_relaxed.cif,0.00020887703,-0.2564353837751821,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCrRuC_relaxed.cif,-0.21297403,NbCrRuC,4.5,1.5
MatterGen-mp20-base,Nd3Se3O5_relaxed.cif,0.9983525,-3.1423189118211186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Se3O5_relaxed.cif,-2.6719759,Nd3Se3O5,2.727272727272727,1.7104443383842527
MatterGen-mp20-base,NdCuNi5PbO10_relaxed.cif,0.0012738593,-1.449179283040862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCuNi5PbO10_relaxed.cif,-1.3537725,NdCuNi5PbO10,3.5,1.3017082793177757
MatterGen-mp20-base,Nd2AsSe2_relaxed.cif,0.9975594,-0.0019700051155746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2AsSe2_relaxed.cif,-1.8941869,Nd2AsSe2,4.8,1.469693845669907
MatterGen-mp20-base,NbCu(OF)2_relaxed.cif,0.9997668,-0.98756879122675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCu(OF)2_relaxed.cif,-2.5296552,NbCu(OF)2,2.0,1.0
MatterGen-mp20-base,NdTmOs4_relaxed.cif,-0.00079409033,-8.489286121476052e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdTmOs4_relaxed.cif,-0.252021,NdTmOs4,9.333333333333334,4.714045207910316
MatterGen-mp20-base,NbRe5Os2_relaxed.cif,-0.002208434,-0.0367976345211602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbRe5Os2_relaxed.cif,-0.04181841,NbRe5Os2,12.0,0.0
MatterGen-mp20-base,NbAlCr2_relaxed.cif,0.00071755797,-1.3327497703938656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbAlCr2_relaxed.cif,-0.11593436,NbAlCr2,8.0,0.0
MatterGen-mp20-base,Nd2Fe4CoSn5_relaxed.cif,0.0005526431,-1.011072870567143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Fe4CoSn5_relaxed.cif,-0.107623756,Nd2Fe4CoSn5,6.833333333333333,2.3746344747958346
MatterGen-mp20-base,NdZn3Sn2_relaxed.cif,-0.0009402931,-0.0870637609053311,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdZn3Sn2_relaxed.cif,-0.3661058,NdZn3Sn2,7.333333333333333,4.714045207910317
MatterGen-mp20-base,Nb3BC3_relaxed.cif,0.00036177412,-0.0523969429013321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3BC3_relaxed.cif,-0.40547144,Nb3BC3,4.571428571428571,2.2587697572631282
MatterGen-mp20-base,Nb3Al2Ni7_relaxed.cif,0.00029398873,-0.4925589828544393,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3Al2Ni7_relaxed.cif,-0.3303675,Nb3Al2Ni7,12.0,0.0
MatterGen-mp20-base,Nb4Te5I_relaxed.cif,0.001187373,-0.0324577889182661,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4Te5I_relaxed.cif,-0.6505619,Nb4Te5I,4.4,1.3564659966250536
MatterGen-mp20-base,NbCd2BiO6_relaxed.cif,0.9983665,-0.7747969100693133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCd2BiO6_relaxed.cif,-2.047832,NbCd2BiO6,2.9,1.7
MatterGen-mp20-base,MnGa4(FeGe)3_relaxed.cif,-0.0011569522,-2.955467164000316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGa4(FeGe)3_relaxed.cif,-0.14830303,MnGa4(FeGe)3,6.181818181818182,1.6958871005616027
MatterGen-mp20-base,Nb2NiO4_relaxed.cif,0.00020264089,-9.96725634470792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2NiO4_relaxed.cif,-2.0844052,Nb2NiO4,4.0,1.0690449676496976
MatterGen-mp20-base,Nb(CoSi)2_relaxed.cif,0.0016166493,-1.902558323118411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb(CoSi)2_relaxed.cif,-0.62501264,Nb(CoSi)2,6.8,4.621688003316537
MatterGen-mp20-base,NaPdS2_relaxed.cif,-0.0022223927,-1.228421103638394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPdS2_relaxed.cif,-0.90510607,NaPdS2,4.5,2.0615528128088303
MatterGen-mp20-base,NbPdSe4_relaxed.cif,0.001256682,-0.1438174195380516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbPdSe4_relaxed.cif,-0.6047249,NbPdSe4,3.8333333333333335,1.2133516482134197
MatterGen-mp20-base,MnZnGa3As2O11_relaxed.cif,1.0007463,-0.8599469813687269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnZnGa3As2O11_relaxed.cif,-1.9436796,MnZnGa3As2O11,2.611111111111111,1.0076865081787252
MatterGen-mp20-base,NbN2O7_relaxed.cif,0.9985907,-2.6450937137773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbN2O7_relaxed.cif,-1.3626788,NbN2O7,1.4,0.66332495807108
MatterGen-mp20-base,NaH6Ru_relaxed.cif,0.0019760504,-2.061273337502443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaH6Ru_relaxed.cif,-0.19063136,NaH6Ru,4.5,4.924428900898052
MatterGen-mp20-base,NbGe13Ir6_relaxed.cif,0.001280956,-0.7679061818135385,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbGe13Ir6_relaxed.cif,-0.3452648,NbGe13Ir6,4.5,1.2449899597988732
MatterGen-mp20-base,N2O7_relaxed.cif,0.99899924,-0.4248300349362072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/N2O7_relaxed.cif,-0.6255096,N2O7,1.5555555555555556,1.0657403385139377
MatterGen-mp20-base,Nd2Ge_relaxed.cif,-6.839633e-05,-7.623615357993358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Ge_relaxed.cif,-0.6415236,Nd2Ge,4.555555555555555,2.4993826398226653
MatterGen-mp20-base,NaNiTeWO8_relaxed.cif,0.9970372,-2.852816399741261e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaNiTeWO8_relaxed.cif,-1.6028647,NaNiTeWO8,3.1666666666666665,1.724013405464767
MatterGen-mp20-base,NbTe5(MoS)3_relaxed.cif,0.00020677596,-0.1287166381538839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbTe5(MoS)3_relaxed.cif,-0.78570735,NbTe5(MoS)3,2.6666666666666665,0.6236095644623236
MatterGen-mp20-base,Nd4Fe5As6Ru_relaxed.cif,-0.00031447038,-1.3090209247142678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4Fe5As6Ru_relaxed.cif,-0.7232429,Nd4Fe5As6Ru,6.25,4.548351349665063
MatterGen-mp20-base,Nd6Cu5Sb9_relaxed.cif,0.00015358254,-0.0393739033783231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd6Cu5Sb9_relaxed.cif,-0.836102,Nd6Cu5Sb9,4.65,2.7436289836637897
MatterGen-mp20-base,Mo2Se2S5_relaxed.cif,0.0022559203,-3.436858450901086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2Se2S5_relaxed.cif,-0.93453133,Mo2Se2S5,3.3333333333333335,1.4907119849998598
MatterGen-mp20-base,Na(SiH3)2_relaxed.cif,1.0005689,-0.2218830031490657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na(SiH3)2_relaxed.cif,-0.11933032,Na(SiH3)2,2.0,1.632993161855452
MatterGen-mp20-base,Na2Li2Fe3CoO10_relaxed.cif,-0.0035508834,-0.094447547067132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Li2Fe3CoO10_relaxed.cif,-1.585012,Na2Li2Fe3CoO10,3.1666666666666665,1.536590742882148
MatterGen-mp20-base,NaNiAgO3_relaxed.cif,-0.0009455383,-2.302568130139962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaNiAgO3_relaxed.cif,-1.091147,NaNiAgO3,3.6666666666666665,1.247219128924647
MatterGen-mp20-base,NbBiTe2Mo2WSe5_relaxed.cif,-0.0027998015,-0.4403248660001674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbBiTe2Mo2WSe5_relaxed.cif,-0.7072747,NbBiTe2Mo2WSe5,3.6666666666666665,1.7950549357115015
MatterGen-mp20-base,NdAs2Pd_relaxed.cif,-0.00059847534,-0.3051365093678307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdAs2Pd_relaxed.cif,-0.93625116,NdAs2Pd,4.1875,1.6286017775994228
MatterGen-mp20-base,Nb2Si5Ru2_relaxed.cif,-5.3212047e-05,-2.7270333553337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Si5Ru2_relaxed.cif,-0.5867483,Nb2Si5Ru2,6.888888888888889,1.9688939051854832
MatterGen-mp20-base,NaAl2H5O8_relaxed.cif,0.9961693,-0.0486165032639374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaAl2H5O8_relaxed.cif,-1.7451789,NaAl2H5O8,2.0,1.695582495781317
MatterGen-mp20-base,Na3Zn(CuO2)2_relaxed.cif,0.9977672,-0.8360744747979533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Zn(CuO2)2_relaxed.cif,-1.4066035,Na3Zn(CuO2)2,2.6,0.8
MatterGen-mp20-base,Na2MnV(SeO5)2_relaxed.cif,0.99983776,-0.708842838592491,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2MnV(SeO5)2_relaxed.cif,-1.7673147,Na2MnV(SeO5)2,2.0,1.2747548783981961
MatterGen-mp20-base,Na3NiSBr4Cl4OF6_relaxed.cif,0.9998574,-0.3987292501153335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3NiSBr4Cl4OF6_relaxed.cif,-1.6200352,Na3NiSBr4Cl4OF6,1.8,1.2083045973594573
MatterGen-mp20-base,Na2LiCuF7_relaxed.cif,0.99928784,-1.8361320229759468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2LiCuF7_relaxed.cif,-2.4127147,Na2LiCuF7,2.5454545454545454,1.6160353486028345
MatterGen-mp20-base,Nd3CoSb4_relaxed.cif,-0.00016886741,-0.555349910177347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3CoSb4_relaxed.cif,-0.968405,Nd3CoSb4,6.0,2.1213203435596424
MatterGen-mp20-base,Na5Co2(CuO3)2_relaxed.cif,0.001279261,-0.1624669291476043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Co2(CuO3)2_relaxed.cif,-1.3384144,Na5Co2(CuO3)2,2.933333333333333,1.2364824660660938
MatterGen-mp20-base,Na3CrO4_relaxed.cif,0.9984412,-1.8519014632319294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3CrO4_relaxed.cif,-1.9554554,Na3CrO4,2.5,1.5
MatterGen-mp20-base,NaTi2NbO8_relaxed.cif,0.997264,-0.7039254725832478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTi2NbO8_relaxed.cif,-2.8325696,NaTi2NbO8,2.5,1.4433756729740645
MatterGen-mp20-base,Na4Tm3Zr_relaxed.cif,-0.0011505336,-0.0512261028182653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4Tm3Zr_relaxed.cif,0.48134527,Na4Tm3Zr,6.5,1.8708286933869707
MatterGen-mp20-base,Na4TiO5_relaxed.cif,0.9992113,-2.03515428106628e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4TiO5_relaxed.cif,-2.2208872,Na4TiO5,3.0,1.4142135623730951
MatterGen-mp20-base,Nd2Er3S7_relaxed.cif,0.999184,-0.0401230245145203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Er3S7_relaxed.cif,-2.4132602,Nd2Er3S7,5.416666666666667,1.3819269959814167
MatterGen-mp20-base,MoP2W_relaxed.cif,-0.00070758164,-0.149211808252054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoP2W_relaxed.cif,-0.4426327,MoP2W,5.25,1.1989578808281798
MatterGen-mp20-base,NaAs2Cl2F5_relaxed.cif,0.9995116,-0.8464771590560072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaAs2Cl2F5_relaxed.cif,-2.2546806,NaAs2Cl2F5,1.6,1.2
MatterGen-mp20-base,Nd2TaN4Cl_relaxed.cif,0.9982605,-0.1895910657765063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2TaN4Cl_relaxed.cif,-1.5871215,Nd2TaN4Cl,3.375,2.2325713874364688
MatterGen-mp20-base,Nd(MnAs)2_relaxed.cif,-0.0010951087,3.592007600707587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(MnAs)2_relaxed.cif,-0.6952609,Nd(MnAs)2,4.8,1.6000000000000003
MatterGen-mp20-base,Nb2WS5_relaxed.cif,0.0011181831,-3.19659121932397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2WS5_relaxed.cif,-1.2565404,Nb2WS5,4.5,1.5
MatterGen-mp20-base,Nb7B2S5O_relaxed.cif,-0.000998769,-0.1051524260500773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb7B2S5O_relaxed.cif,-1.359475,Nb7B2S5O,3.533333333333333,1.6275407487644937
MatterGen-mp20-base,Nd(ReSi)2_relaxed.cif,-0.00037403777,-1.087611667802275e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(ReSi)2_relaxed.cif,-0.4993129,Nd(ReSi)2,6.4,1.854723699099141
MatterGen-mp20-base,Mo(PbO2)3_relaxed.cif,0.99855113,-0.7325419774283111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo(PbO2)3_relaxed.cif,-1.781311,Mo(PbO2)3,1.8,0.8717797887081347
MatterGen-mp20-base,Na2VBiSe4_relaxed.cif,0.99618113,-1.231223088743758,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2VBiSe4_relaxed.cif,-0.8543824,Na2VBiSe4,2.5,1.5
MatterGen-mp20-base,Nd3Cd3Pt4_relaxed.cif,-0.0003877543,-4.292003984918411e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Cd3Pt4_relaxed.cif,-0.8415091,Nd3Cd3Pt4,5.2,1.6
MatterGen-mp20-base,Na2Nd(CuO2)3_relaxed.cif,-0.0020255744,-0.0788362297344521,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Nd(CuO2)3_relaxed.cif,-1.8015822,Na2Nd(CuO2)3,3.3333333333333335,1.699673171197595
MatterGen-mp20-base,Nd2Fe3Ge4O_relaxed.cif,-0.0011562817,-1.573070418152812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Fe3Ge4O_relaxed.cif,-0.7043685,Nd2Fe3Ge4O,3.5,3.1064449134018135
MatterGen-mp20-base,Na5LiCl5_relaxed.cif,0.9994378,-0.2184661459345517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5LiCl5_relaxed.cif,-1.9475152,Na5LiCl5,3.5454545454545454,1.4993111365882401
MatterGen-mp20-base,NaMg2In_relaxed.cif,-0.0009278804,-1.628476218144557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMg2In_relaxed.cif,-0.035209194,NaMg2In,12.0,0.0
MatterGen-mp20-base,NdCoRh3_relaxed.cif,-0.0021718964,-3.43777520532689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCoRh3_relaxed.cif,-0.073712744,NdCoRh3,4.8,3.919183588453085
MatterGen-mp20-base,Mo2(OF)3_relaxed.cif,0.35087398,-0.1268649733187006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2(OF)3_relaxed.cif,-2.3707585,Mo2(OF)3,2.625,1.3169567191065923
MatterGen-mp20-base,NaCr3NiO7_relaxed.cif,0.9984691,-0.0941867947503294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCr3NiO7_relaxed.cif,-1.7918882,NaCr3NiO7,3.5,1.2583057392117916
MatterGen-mp20-base,NaC2O3_relaxed.cif,0.99898326,-1.5647153215352754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaC2O3_relaxed.cif,-1.587968,NaC2O3,2.0,1.0
MatterGen-mp20-base,NaMo2F9_relaxed.cif,1.0015717,-0.3665262414145772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMo2F9_relaxed.cif,-2.783104,NaMo2F9,1.9166666666666667,1.2555432644432802
MatterGen-mp20-base,Mo2SCl7_relaxed.cif,0.99934185,-0.0913135564281979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2SCl7_relaxed.cif,-1.3260597,Mo2SCl7,2.0,1.0954451150103321
MatterGen-mp20-base,MnNi2_relaxed.cif,-0.0005886033,-6.278226550364008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnNi2_relaxed.cif,-0.13021256,MnNi2,11.333333333333334,0.9428090415820634
MatterGen-mp20-base,Nb3CoNi2_relaxed.cif,-1.1444092e-05,-0.1081051047631438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3CoNi2_relaxed.cif,-0.1894365,Nb3CoNi2,8.666666666666666,1.4907119849998596
MatterGen-mp20-base,NdEr7_relaxed.cif,-0.00075338036,-0.2326489075427173,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdEr7_relaxed.cif,0.008373722,NdEr7,12.0,0.0
MatterGen-mp20-base,Nd3Co13_relaxed.cif,-0.0016856417,-1.2112186752572889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Co13_relaxed.cif,0.12374365,Nd3Co13,6.0,1.4142135623730951
MatterGen-mp20-base,NaAs(HO)7_relaxed.cif,0.9988339,-0.2427016846100168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaAs(HO)7_relaxed.cif,-1.55155,NaAs(HO)7,1.9375,1.197327753791751
MatterGen-mp20-base,NbB2W2O13_relaxed.cif,0.9989815,-0.3109124861829017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbB2W2O13_relaxed.cif,-2.2631538,NbB2W2O13,1.7777777777777777,1.227262335243029
MatterGen-mp20-base,NaLiFe4OF13_relaxed.cif,1.0006908,-0.5197972934765392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLiFe4OF13_relaxed.cif,-2.659514,NaLiFe4OF13,2.95,1.6874537030686203
MatterGen-mp20-base,Na4NiCl2O3_relaxed.cif,0.99889195,-0.3626782724977188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4NiCl2O3_relaxed.cif,-1.626922,Na4NiCl2O3,3.2,1.7776388834631176
MatterGen-mp20-base,NbSi5_relaxed.cif,0.0010108426,-0.3047974161557228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbSi5_relaxed.cif,-0.04262282,NbSi5,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Nb3I2Cl7O3_relaxed.cif,1.0007297,-0.4584574652314764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3I2Cl7O3_relaxed.cif,-1.9657319,Nb3I2Cl7O3,1.1333333333333333,0.3399346342395189
MatterGen-mp20-base,MoW2Se7_relaxed.cif,0.0035259277,-5.059802178019324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoW2Se7_relaxed.cif,-0.38915682,MoW2Se7,4.2,1.469693845669907
MatterGen-mp20-base,Na2ZrO4_relaxed.cif,1.0003397,-1.4643934406194202e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2ZrO4_relaxed.cif,-2.551213,Na2ZrO4,3.4285714285714284,2.2587697572631282
MatterGen-mp20-base,NdSiNi4_relaxed.cif,-0.00040259585,-1.6373988926034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSiNi4_relaxed.cif,-0.5039619,NdSiNi4,9.0,4.123105625617661
MatterGen-mp20-base,Na2Ce2I5_relaxed.cif,0.99939334,-7.683580925075359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Ce2I5_relaxed.cif,-1.3258035,Na2Ce2I5,5.111111111111111,0.7370277311900888
MatterGen-mp20-base,NdZrGe4_relaxed.cif,0.00038263202,-1.0286598222719785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdZrGe4_relaxed.cif,-0.6277914,NdZrGe4,5.666666666666667,3.144660377352201
MatterGen-mp20-base,Nb5Co6Si_relaxed.cif,0.0008001812,-2.0324605219212906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb5Co6Si_relaxed.cif,-0.3119194,Nb5Co6Si,5.333333333333333,2.0548046676563256
MatterGen-mp20-base,NaTlSeS_relaxed.cif,1.0022334,-0.8417523962154925,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTlSeS_relaxed.cif,-0.87907946,NaTlSeS,6.0,0.0
MatterGen-mp20-base,NaPr4_relaxed.cif,-0.00034002587,-6.882258171096144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPr4_relaxed.cif,0.105357915,NaPr4,12.0,0.0
MatterGen-mp20-base,NdLuCd2_relaxed.cif,-0.00052126497,-7.413844335938462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdLuCd2_relaxed.cif,-0.32430553,NdLuCd2,8.0,0.0
MatterGen-mp20-base,NaTl2_relaxed.cif,-0.0010660142,-0.0466031543928135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTl2_relaxed.cif,-0.0952476,NaTl2,11.333333333333334,0.9428090415820634
MatterGen-mp20-base,NbSe2S_relaxed.cif,0.0023833476,-7.364433152720671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbSe2S_relaxed.cif,-0.2614356,NbSe2S,5.25,2.48746859276655
MatterGen-mp20-base,NdMn3(FeB)3_relaxed.cif,-0.0009807423,-2.398485288751455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdMn3(FeB)3_relaxed.cif,-0.3540932,NdMn3(FeB)3,5.1,2.2113344387495983
MatterGen-mp20-base,Nb3O8_relaxed.cif,0.99986386,-3.240635876709611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3O8_relaxed.cif,-2.7874508,Nb3O8,2.5454545454545454,1.4373989364401725
MatterGen-mp20-base,NdMnIn9Co_relaxed.cif,-0.00051015615,-0.4621282084188234,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdMnIn9Co_relaxed.cif,-0.1317094,NdMnIn9Co,7.583333333333333,3.5930101895516833
MatterGen-mp20-base,Nd3Mg4Si5_relaxed.cif,-0.0005429387,-2.026896595937376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Mg4Si5_relaxed.cif,-0.48649392,Nd3Mg4Si5,5.166666666666667,3.157882553582736
MatterGen-mp20-base,Nd2TaPbO6_relaxed.cif,0.9980035,-1.1776643337700343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2TaPbO6_relaxed.cif,-3.2491574,Nd2TaPbO6,2.6,1.3564659966250538
MatterGen-mp20-base,Nd3Cu3Si4_relaxed.cif,-5.8993697e-05,-0.0162863718342614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Cu3Si4_relaxed.cif,-0.6315936,Nd3Cu3Si4,5.9,3.9102429592034307
MatterGen-mp20-base,NbFe(CI)2_relaxed.cif,0.0011610873,-0.4640940450630192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbFe(CI)2_relaxed.cif,-0.13984635,NbFe(CI)2,2.8333333333333335,1.9507833184532708
MatterGen-mp20-base,Nb5SnGe_relaxed.cif,0.0012914687,-0.0276498879813861,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb5SnGe_relaxed.cif,-0.23014498,Nb5SnGe,9.285714285714286,1.0301575072754254
MatterGen-mp20-base,Na2LaF7_relaxed.cif,1.001299,-0.9985804403186695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2LaF7_relaxed.cif,-3.0852644,Na2LaF7,3.0,1.5491933384829668
MatterGen-mp20-base,Nd3Ge5_relaxed.cif,-0.0003825687,-0.0396440569877724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Ge5_relaxed.cif,-0.76047564,Nd3Ge5,5.25,3.8649062084350767
MatterGen-mp20-base,Na3Tl5_relaxed.cif,-0.0007031262,-0.0108724317524171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Tl5_relaxed.cif,-0.10036809,Na3Tl5,9.0,1.0
MatterGen-mp20-base,NaVAgF7_relaxed.cif,1.0020802,-1.9152932515429888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaVAgF7_relaxed.cif,-2.6000154,NaVAgF7,1.9,1.6401219466856725
MatterGen-mp20-base,MnRh3_relaxed.cif,-0.0020516813,-4.855835868935432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnRh3_relaxed.cif,-0.15138482,MnRh3,12.0,0.0
MatterGen-mp20-base,Na2AlH4_relaxed.cif,0.9979392,-11.422845450016451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2AlH4_relaxed.cif,-0.24970561,Na2AlH4,2.857142857142857,1.7261494247992246
MatterGen-mp20-base,NaZnCd2_relaxed.cif,-0.0017941296,-0.5312589149642313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaZnCd2_relaxed.cif,-0.06621828,NaZnCd2,10.0,2.0
MatterGen-mp20-base,Na2Co2SiGeO8_relaxed.cif,0.9973935,-0.500686109099693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Co2SiGeO8_relaxed.cif,-2.050787,Na2Co2SiGeO8,2.642857142857143,1.2309777099724348
MatterGen-mp20-base,NaAl2Si3HO11_relaxed.cif,0.99942577,-0.5077303812873988,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaAl2Si3HO11_relaxed.cif,-2.7186358,NaAl2Si3HO11,2.3333333333333335,1.2018504251546631
MatterGen-mp20-base,NaTi2NbB2MoO13_relaxed.cif,1.0005991,-1.7661958368193258,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTi2NbB2MoO13_relaxed.cif,-2.8487618,NaTi2NbB2MoO13,2.15,1.3518505834595773
MatterGen-mp20-base,MnFeO4_relaxed.cif,-0.00046658516,-0.31752526263175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnFeO4_relaxed.cif,-1.5537127,MnFeO4,3.3333333333333335,1.3743685418725535
MatterGen-mp20-base,MnV2CrO8_relaxed.cif,0.99856853,-0.2617038464089524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnV2CrO8_relaxed.cif,-2.127453,MnV2CrO8,3.0833333333333335,1.4976833963009522
MatterGen-mp20-base,MnCrTeF9_relaxed.cif,1.002252,-0.6695322564363896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnCrTeF9_relaxed.cif,-2.7593627,MnCrTeF9,2.3333333333333335,1.5456030825826172
MatterGen-mp20-base,NdBPd3_relaxed.cif,-0.00068575144,-0.0480993096806883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdBPd3_relaxed.cif,-0.66737735,NdBPd3,3.6,2.5768197453450257
MatterGen-mp20-base,NbCl2O_relaxed.cif,-0.0010836683,-3.7238223636378542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCl2O_relaxed.cif,-2.1335993,NbCl2O,2.25,0.9682458365518543
MatterGen-mp20-base,NaCdP_relaxed.cif,0.9969957,-8.721555451742932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCdP_relaxed.cif,-0.30806988,NaCdP,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,NaYFe2O3F5_relaxed.cif,1.0007796,-0.7914394005555083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaYFe2O3F5_relaxed.cif,-2.7439902,NaYFe2O3F5,3.0,1.5275252316519468
MatterGen-mp20-base,Mo2Se5_relaxed.cif,0.5379489,-5.062960586346196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2Se5_relaxed.cif,-0.3704586,Mo2Se5,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,Nb3Si2Pd9_relaxed.cif,0.0004342869,-1.482501141148344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3Si2Pd9_relaxed.cif,-0.53805494,Nb3Si2Pd9,8.571428571428571,2.821202522590214
MatterGen-mp20-base,Na5Ge3_relaxed.cif,0.9973928,-0.0310023817107929,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Ge3_relaxed.cif,-0.15400425,Na5Ge3,4.6875,2.8442650632456883
MatterGen-mp20-base,Ni2B3_relaxed.cif,-0.0018252097,-4.34982416874918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2B3_relaxed.cif,-0.008330837,Ni2B3,6.0,2.6832815729997477
MatterGen-mp20-base,Na7I4_relaxed.cif,-0.0018573552,-0.0709760602763861,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na7I4_relaxed.cif,-0.9998708,Na7I4,4.545454545454546,1.233150906022776
MatterGen-mp20-base,NaH6N2F3_relaxed.cif,0.9990363,-0.4872824588619506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaH6N2F3_relaxed.cif,-1.310992,NaH6N2F3,1.9166666666666667,1.1873172373979173
MatterGen-mp20-base,Nd2TiBiMo3O13_relaxed.cif,0.9988737,-0.2042236201384188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2TiBiMo3O13_relaxed.cif,-2.6432986,Nd2TiBiMo3O13,2.5,1.746424919657298
MatterGen-mp20-base,NbB_relaxed.cif,0.00079604983,-1.6426259046959937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbB_relaxed.cif,-0.70479965,NbB,4.0,3.24037034920393
MatterGen-mp20-base,NaHfN2_relaxed.cif,0.006391015,-1.1224951353264805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaHfN2_relaxed.cif,-1.3395588,NaHfN2,4.5,1.5
MatterGen-mp20-base,NaCuF2_relaxed.cif,-0.0017371736,-6.481577986714247,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCuF2_relaxed.cif,-2.115877,NaCuF2,4.0,2.449489742783178
MatterGen-mp20-base,Nd2ZnNi3_relaxed.cif,-0.00085023046,-6.24840173571831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2ZnNi3_relaxed.cif,-0.37079096,Nd2ZnNi3,5.0,0.816496580927726
MatterGen-mp20-base,NaSr2ZrTi2O8_relaxed.cif,0.99885964,-2.0908569067431904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSr2ZrTi2O8_relaxed.cif,-3.3848934,NaSr2ZrTi2O8,3.357142857142857,2.495915029950878
MatterGen-mp20-base,NdDyZrSe6O_relaxed.cif,-0.00073070824,-0.3736402325157663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdDyZrSe6O_relaxed.cif,-1.9722291,NdDyZrSe6O,4.2,2.6
MatterGen-mp20-base,Na5Fe2RuO8_relaxed.cif,0.0012459122,-1.7377792689321877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Fe2RuO8_relaxed.cif,-1.7333071,Na5Fe2RuO8,3.375,2.027159342528357
MatterGen-mp20-base,Na3Ca2_relaxed.cif,-0.0038712136,-1.258510763975207e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Ca2_relaxed.cif,0.04282765,Na3Ca2,12.0,0.0
MatterGen-mp20-base,Nd2Zn5Pd3_relaxed.cif,9.592995e-05,-0.0341199981701111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Zn5Pd3_relaxed.cif,-0.59439564,Nd2Zn5Pd3,6.7,1.4177446878757824
MatterGen-mp20-base,Nd2RuI_relaxed.cif,-0.0006905943,-0.2845134260474379,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2RuI_relaxed.cif,-0.75276256,Nd2RuI,7.0,3.3166247903554
MatterGen-mp20-base,Nb7Al2Co3_relaxed.cif,0.0012034848,-2.831675471126642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb7Al2Co3_relaxed.cif,-0.27414683,Nb7Al2Co3,5.5,2.9297326385411577
MatterGen-mp20-base,Na6Ti(MoO5)2_relaxed.cif,0.99986017,-0.8467265316848175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6Ti(MoO5)2_relaxed.cif,-2.3072448,Na6Ti(MoO5)2,2.4210526315789473,1.3105157471567086
MatterGen-mp20-base,Nd3B2Ir_relaxed.cif,0.00022553653,-0.7233749573262636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3B2Ir_relaxed.cif,-0.47117853,Nd3B2Ir,3.1666666666666665,1.0671873729054748
MatterGen-mp20-base,Nd2BIrRh2C_relaxed.cif,4.7512352e-05,-0.1934832547227568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2BIrRh2C_relaxed.cif,-0.621704,Nd2BIrRh2C,3.4285714285714284,3.155817433482074
MatterGen-mp20-base,Na2Eu3Ge(NO)2_relaxed.cif,-0.0026087612,-1.1214730891805345,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Eu3Ge(NO)2_relaxed.cif,-1.6578443,Na2Eu3Ge(NO)2,3.2,1.6
MatterGen-mp20-base,NaLaHg2_relaxed.cif,-0.002698496,-6.364870575845877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLaHg2_relaxed.cif,-0.42508715,NaLaHg2,8.0,0.0
MatterGen-mp20-base,NaV3PO11_relaxed.cif,1.0004677,-0.2827370351881678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaV3PO11_relaxed.cif,-2.3793542,NaV3PO11,1.75,1.0307764064044151
MatterGen-mp20-base,MnInCuSbS3_relaxed.cif,0.0013314635,-0.5941368539810414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnInCuSbS3_relaxed.cif,-0.70974934,MnInCuSbS3,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,Nb3InC2_relaxed.cif,0.0003177896,-1.883988585641011e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3InC2_relaxed.cif,-0.44971544,Nb3InC2,6.0,3.0
MatterGen-mp20-base,NaLi2FeF7_relaxed.cif,1.0010028,-0.2843581386281064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLi2FeF7_relaxed.cif,-2.7850747,NaLi2FeF7,2.8181818181818183,1.2662171161076472
MatterGen-mp20-base,Nd2Ni_relaxed.cif,-0.00027465075,-0.0414464639467974,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Ni_relaxed.cif,-0.21475604,Nd2Ni,2.888888888888889,1.3698697784375504
MatterGen-mp20-base,Nb3Co3(NiP2)2_relaxed.cif,-0.00054114684,-0.064935218674026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3Co3(NiP2)2_relaxed.cif,-0.75938356,Nb3Co3(NiP2)2,4.5,1.707825127659933
MatterGen-mp20-base,NbCo_relaxed.cif,0.0006742701,-0.9137221614904242,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCo_relaxed.cif,-0.0861978,NbCo,7.0,1.8708286933869707
MatterGen-mp20-base,Nd(IrOs)2_relaxed.cif,-0.00066358224,-0.4575507617981336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(IrOs)2_relaxed.cif,-0.30736923,Nd(IrOs)2,7.2,3.4292856398964493
MatterGen-mp20-base,Nd(TmS2)2_relaxed.cif,0.46453544,-0.0292595472768437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(TmS2)2_relaxed.cif,-2.3571904,Nd(TmS2)2,4.642857142857143,1.34202101628971
MatterGen-mp20-base,NbCS_relaxed.cif,0.0026268214,-1.6689869523946748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCS_relaxed.cif,-0.9211589,NbCS,4.0,1.4142135623730951
MatterGen-mp20-base,Nd5Se9_relaxed.cif,0.9993547,-0.3870662121729104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd5Se9_relaxed.cif,-1.9112461,Nd5Se9,3.7857142857142856,1.6115020246683538
MatterGen-mp20-base,MnSn2Te3_relaxed.cif,0.0021272376,-1.1911662283778517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnSn2Te3_relaxed.cif,-0.22769219,MnSn2Te3,3.3333333333333335,1.699673171197595
MatterGen-mp20-base,NdSm2Si5Os2_relaxed.cif,0.0003045015,-1.4271733527722384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSm2Si5Os2_relaxed.cif,-0.71339035,NdSm2Si5Os2,4.0,3.0
MatterGen-mp20-base,Mo2W2Se3S5_relaxed.cif,0.00035621598,-5.395383244157661,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2W2Se3S5_relaxed.cif,-0.81066024,Mo2W2Se3S5,4.5,1.5
MatterGen-mp20-base,Nb6VSi11_relaxed.cif,0.0006328076,-0.8755311676162705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb6VSi11_relaxed.cif,-0.53151256,Nb6VSi11,6.388888888888889,3.0393509703533175
MatterGen-mp20-base,NaBe3F10_relaxed.cif,1.0004156,-0.1283804897635862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaBe3F10_relaxed.cif,-3.1685922,NaBe3F10,1.9285714285714286,1.2226601977588347
MatterGen-mp20-base,Nb6Co5Si9_relaxed.cif,0.0012744479,-0.0658660641380897,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb6Co5Si9_relaxed.cif,-0.66215324,Nb6Co5Si9,5.45,2.178875856950093
MatterGen-mp20-base,Na3Ti2NbO8_relaxed.cif,1.0005906,-1.548807865903791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Ti2NbO8_relaxed.cif,-2.9382734,Na3Ti2NbO8,1.8571428571428572,0.832993127835043
MatterGen-mp20-base,NdP3Ru2_relaxed.cif,0.0007947795,-0.0378964132934032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdP3Ru2_relaxed.cif,-0.9286134,NdP3Ru2,4.583333333333333,1.0374916331657276
MatterGen-mp20-base,NdCu3Sn2_relaxed.cif,-0.0002866462,-0.312901926572682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCu3Sn2_relaxed.cif,-0.32360923,NdCu3Sn2,6.666666666666667,2.6874192494328497
MatterGen-mp20-base,MnVW2_relaxed.cif,-0.00064122677,-1.0660692825908125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnVW2_relaxed.cif,-0.002007708,MnVW2,8.0,0.0
MatterGen-mp20-base,Nb2TeW2O13_relaxed.cif,1.0002681,-1.657739224708488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2TeW2O13_relaxed.cif,-2.3220527,Nb2TeW2O13,2.0,0.816496580927726
MatterGen-mp20-base,MnCrO2_relaxed.cif,1.0065612,-1.475324254316742e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnCrO2_relaxed.cif,-1.831778,MnCrO2,5.0,0.7071067811865476
MatterGen-mp20-base,NbAlSiC_relaxed.cif,0.0010833964,-2.255532989178209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbAlSiC_relaxed.cif,-0.43144113,NbAlSiC,3.75,1.299038105676658
MatterGen-mp20-base,Nb2MoWSe2S5_relaxed.cif,-7.817894e-05,-0.8700683166970297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2MoWSe2S5_relaxed.cif,-1.1991653,Nb2MoWSe2S5,4.363636363636363,1.4937887931959075
MatterGen-mp20-base,Mo3W2Se2S5_relaxed.cif,0.090303,-0.0861458361365463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo3W2Se2S5_relaxed.cif,-0.9991542,Mo3W2Se2S5,4.0,1.4142135623730951
MatterGen-mp20-base,NbVOs2_relaxed.cif,-0.0001129359,-3.2240189602693587,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbVOs2_relaxed.cif,-0.26270574,NbVOs2,8.0,0.0
MatterGen-mp20-base,NaPt3_relaxed.cif,-0.0033033416,-7.45434965278515e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPt3_relaxed.cif,-0.028964415,NaPt3,12.0,0.0
MatterGen-mp20-base,NaLaO6_relaxed.cif,0.99895203,-0.4893325846710554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLaO6_relaxed.cif,-1.5819317,NaLaO6,2.5,2.0615528128088303
MatterGen-mp20-base,NdHoHg2_relaxed.cif,-0.0013849139,-4.115204557215144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdHoHg2_relaxed.cif,-0.46212935,NdHoHg2,8.0,0.0
MatterGen-mp20-base,Na2AgH3_relaxed.cif,0.0009783655,-0.2189802813423127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2AgH3_relaxed.cif,0.014073536,Na2AgH3,3.0,1.7320508075688772
MatterGen-mp20-base,Na2P2HO7_relaxed.cif,0.99959993,-0.1258451973020334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2P2HO7_relaxed.cif,-2.418093,Na2P2HO7,2.3333333333333335,1.5986105077709065
MatterGen-mp20-base,Nd3Ni2Sb3_relaxed.cif,0.0002284199,-7.033576743852738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Ni2Sb3_relaxed.cif,-1.0113779,Nd3Ni2Sb3,6.75,1.920286436967152
MatterGen-mp20-base,NaEu2Hg_relaxed.cif,-0.0009688176,-5.86584536843824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaEu2Hg_relaxed.cif,-0.29952574,NaEu2Hg,8.0,0.0
MatterGen-mp20-base,Nd2Cd4Pd3_relaxed.cif,0.000543721,-6.907538782783729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Cd4Pd3_relaxed.cif,-0.5738483,Nd2Cd4Pd3,6.444444444444445,2.1140330656044943
MatterGen-mp20-base,Nb2B5W_relaxed.cif,-0.00012183562,-0.1252093438659152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2B5W_relaxed.cif,-0.633394,Nb2B5W,5.0,3.1622776601683795
MatterGen-mp20-base,NaV3FeO7_relaxed.cif,0.9978726,-1.193866081953623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaV3FeO7_relaxed.cif,-2.1940732,NaV3FeO7,3.1666666666666665,1.4043582955293932
MatterGen-mp20-base,NaCd_relaxed.cif,-0.0036862828,-1.2111599785309974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCd_relaxed.cif,-0.09064177,NaCd,12.0,0.0
MatterGen-mp20-base,Nb4P5Ru3_relaxed.cif,0.00089941546,-2.941527928864708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4P5Ru3_relaxed.cif,-0.8073578,Nb4P5Ru3,4.583333333333333,1.0374916331657276
MatterGen-mp20-base,NaEu3Cr2(MoO6)2_relaxed.cif,-0.00032106042,-0.0272405874418106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaEu3Cr2(MoO6)2_relaxed.cif,-2.6752968,NaEu3Cr2(MoO6)2,3.6,2.0591260281974
MatterGen-mp20-base,NaPtS2_relaxed.cif,0.0006774813,-1.643061322100734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPtS2_relaxed.cif,-1.0045911,NaPtS2,4.5,1.5
MatterGen-mp20-base,Nb2CoNi4P5_relaxed.cif,-0.0006225072,-1.4226384248539232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2CoNi4P5_relaxed.cif,-0.6285148,Nb2CoNi4P5,4.666666666666667,1.3123346456686351
MatterGen-mp20-base,NdSiGeBPd2_relaxed.cif,0.0011512935,-0.5947599296887711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSiGeBPd2_relaxed.cif,-0.6561273,NdSiGeBPd2,3.3333333333333335,1.4907119849998596
MatterGen-mp20-base,Na2(CuS)3_relaxed.cif,0.016650029,-0.0439162315241715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2(CuS)3_relaxed.cif,-0.7974113,Na2(CuS)3,2.5,0.5
MatterGen-mp20-base,Nd2IrRh3_relaxed.cif,-0.0005651191,-4.573889655701968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2IrRh3_relaxed.cif,-0.6552286,Nd2IrRh3,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Na6TiAl2O9_relaxed.cif,1.0000912,-0.0942468437202607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6TiAl2O9_relaxed.cif,-2.47297,Na6TiAl2O9,3.0,1.6666666666666667
MatterGen-mp20-base,NaCrTe2_relaxed.cif,1.004721,-3.79997024030748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCrTe2_relaxed.cif,-0.5063045,NaCrTe2,4.5,1.5
MatterGen-mp20-base,Nd2Ge5Pt3_relaxed.cif,0.0003668368,-0.0896271892651755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Ge5Pt3_relaxed.cif,-0.7596444,Nd2Ge5Pt3,4.8,2.4
MatterGen-mp20-base,NdGa5Ni_relaxed.cif,-0.0014879517,-0.0310597691452676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGa5Ni_relaxed.cif,-0.50918925,NdGa5Ni,4.285714285714286,4.430874976934521
MatterGen-mp20-base,Na2Tl2O_relaxed.cif,0.0007051751,-5.1852830895945824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Tl2O_relaxed.cif,-0.7539346,Na2Tl2O,2.4,1.8547236990991407
MatterGen-mp20-base,Ni2B3H8_relaxed.cif,0.9960085,-0.1926790464127026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni2B3H8_relaxed.cif,-0.06412748,Ni2B3H8,1.7692307692307692,1.309952797378954
MatterGen-mp20-base,NaPdO2_relaxed.cif,0.99800384,-1.864680512589647e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPdO2_relaxed.cif,-1.2926064,NaPdO2,3.5,1.6583123951777
MatterGen-mp20-base,NbSi8Os2RhC5_relaxed.cif,5.7443976e-06,-4.5469254320655885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbSi8Os2RhC5_relaxed.cif,-0.13812667,NbSi8Os2RhC5,3.235294117647059,1.2616241523251304
MatterGen-mp20-base,MnH3_relaxed.cif,-0.00010000914,-1.5415862403454625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnH3_relaxed.cif,-0.055679545,MnH3,4.0,2.345207879911715
MatterGen-mp20-base,NaDyHoCu(SiS3)2_relaxed.cif,0.999154,-0.1726641037893661,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaDyHoCu(SiS3)2_relaxed.cif,-1.5342015,NaDyHoCu(SiS3)2,2.8333333333333335,1.7716909687891083
MatterGen-mp20-base,Nd2In_relaxed.cif,0.0003565438,-0.6802204381215582,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2In_relaxed.cif,-0.33743638,Nd2In,10.0,1.1547005383792515
MatterGen-mp20-base,NdBi2O_relaxed.cif,-0.0007521063,-0.6023617930452909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdBi2O_relaxed.cif,-1.7947245,NdBi2O,5.0,1.7320508075688772
MatterGen-mp20-base,NdEu(Fe2Si3)2_relaxed.cif,-5.4717064e-05,-0.1858307846541697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdEu(Fe2Si3)2_relaxed.cif,-0.5823714,NdEu(Fe2Si3)2,6.0,2.8284271247461903
MatterGen-mp20-base,MnHgO2_relaxed.cif,-0.0027431622,-5.445529902734298,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnHgO2_relaxed.cif,-1.4323641,MnHgO2,5.0,2.1213203435596424
MatterGen-mp20-base,NdSi3Os_relaxed.cif,0.00016330928,-0.338819467024342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSi3Os_relaxed.cif,-0.60712826,NdSi3Os,6.8,2.638181191654584
MatterGen-mp20-base,NaMgAlI3NCl3_relaxed.cif,0.998824,-1.0809266397469983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMgAlI3NCl3_relaxed.cif,-1.3996876,NaMgAlI3NCl3,1.5,0.6708203932499369
MatterGen-mp20-base,NdFe4(SnC)2_relaxed.cif,0.0006617643,-0.0847205386803769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdFe4(SnC)2_relaxed.cif,-0.09011311,NdFe4(SnC)2,2.4444444444444446,1.1653431646335017
MatterGen-mp20-base,Na7Ni3O8_relaxed.cif,0.998204,-0.6541380515751763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na7Ni3O8_relaxed.cif,-1.29702,Na7Ni3O8,2.6666666666666665,1.2909944487358056
MatterGen-mp20-base,NaMoSe2_relaxed.cif,0.00092858076,-1.375495998476927e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMoSe2_relaxed.cif,-0.952394,NaMoSe2,3.625,2.057759704144291
MatterGen-mp20-base,NbO_relaxed.cif,-0.0010143667,-2.216747512859494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbO_relaxed.cif,-1.7540936,NbO,6.0,0.0
MatterGen-mp20-base,NaGd(BO3)2_relaxed.cif,1.0000759,-1.3691576378040025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaGd(BO3)2_relaxed.cif,-2.703123,NaGd(BO3)2,2.4,1.9595917942265424
MatterGen-mp20-base,NaMnNbCu2Te2O11_relaxed.cif,0.0054398477,-0.654103312674362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMnNbCu2Te2O11_relaxed.cif,-1.7650634,NaMnNbCu2Te2O11,2.7777777777777777,0.8534606386520677
MatterGen-mp20-base,NbN_relaxed.cif,0.00037151203,-2.1832136724942326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbN_relaxed.cif,-1.0308458,NbN,4.25,2.0463381929681126
MatterGen-mp20-base,Nd2CoNi3P5Ru_relaxed.cif,-0.00034463778,-0.1378439883860824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2CoNi3P5Ru_relaxed.cif,-0.9053329,Nd2CoNi3P5Ru,5.75,4.002603319507609
MatterGen-mp20-base,Nd2Cu2SO4_relaxed.cif,-0.002116289,-0.154273138164152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Cu2SO4_relaxed.cif,-2.2826328,Nd2Cu2SO4,2.888888888888889,0.9938079899999066
MatterGen-mp20-base,NdGa3CuO8_relaxed.cif,0.9993557,-0.0590252980093732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGa3CuO8_relaxed.cif,-2.2778971,NdGa3CuO8,2.923076923076923,1.2686478848054341
MatterGen-mp20-base,Na2EuWO6_relaxed.cif,-0.0018861815,-3.013140556055005,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2EuWO6_relaxed.cif,-2.4777935,Na2EuWO6,2.6,2.0591260281974
MatterGen-mp20-base,MoWSe3S_relaxed.cif,0.84367347,-0.0259006864949409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoWSe3S_relaxed.cif,-0.93325424,MoWSe3S,4.0,1.4142135623730951
MatterGen-mp20-base,Na2SnO3_relaxed.cif,0.009241037,-0.9057917412768242,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2SnO3_relaxed.cif,-1.9897265,Na2SnO3,4.666666666666667,0.9428090415820634
MatterGen-mp20-base,NO_relaxed.cif,0.99683404,-1.2991489895907298,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NO_relaxed.cif,-0.4862064,NO,1.0,0.0
MatterGen-mp20-base,NdPd3_relaxed.cif,4.999712e-05,-1.1314886313329049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdPd3_relaxed.cif,-0.79794157,NdPd3,12.0,0.0
MatterGen-mp20-base,NdDyMg2_relaxed.cif,0.0002831407,-8.822667166645219e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdDyMg2_relaxed.cif,-0.09343345,NdDyMg2,8.0,0.0
MatterGen-mp20-base,Na3Ti2ZnO6_relaxed.cif,0.9991685,-0.1129673173478969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Ti2ZnO6_relaxed.cif,-2.5774786,Na3Ti2ZnO6,3.5,1.5545631755148024
MatterGen-mp20-base,Nd5MgAl5Sn_relaxed.cif,0.00036285445,-2.462987085243036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd5MgAl5Sn_relaxed.cif,-0.44166017,Nd5MgAl5Sn,5.5,3.5237290853109955
MatterGen-mp20-base,NdTm2_relaxed.cif,-0.00012955442,-0.3653022392646103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdTm2_relaxed.cif,0.008901969,NdTm2,12.0,0.0
MatterGen-mp20-base,Nb2V_relaxed.cif,0.0018094406,-1.1722178441843109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2V_relaxed.cif,-0.007126853,Nb2V,8.0,0.0
MatterGen-mp20-base,NaLiV3O7_relaxed.cif,0.9985267,-0.1644335061130787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLiV3O7_relaxed.cif,-2.409383,NaLiV3O7,2.75,1.4215601757693317
MatterGen-mp20-base,NaCrCu2O3_relaxed.cif,0.0014323033,-2.086881100241637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCrCu2O3_relaxed.cif,-1.5099825,NaCrCu2O3,2.7142857142857144,1.577908716741037
MatterGen-mp20-base,Na4Li3ReN4_relaxed.cif,0.9990642,-0.0906337984582884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4Li3ReN4_relaxed.cif,-0.51588655,Na4Li3ReN4,2.0833333333333335,0.9537935951882998
MatterGen-mp20-base,MoN2Cl3_relaxed.cif,1.0006641,-1.5615805330272272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoN2Cl3_relaxed.cif,-0.89771175,MoN2Cl3,1.1666666666666667,0.3726779962499649
MatterGen-mp20-base,MoP2S5_relaxed.cif,0.9986625,-0.3635557877003074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoP2S5_relaxed.cif,-0.85475385,MoP2S5,2.25,1.5612494995995996
MatterGen-mp20-base,Na5(BrCl)2_relaxed.cif,1.00025,-0.2912473627984331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5(BrCl)2_relaxed.cif,-1.7804441,Na5(BrCl)2,5.333333333333333,1.247219128924647
MatterGen-mp20-base,NdNbSbO7_relaxed.cif,0.9997697,-0.8716853383580884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdNbSbO7_relaxed.cif,-2.6612735,NdNbSbO7,2.4,1.4966629547095767
MatterGen-mp20-base,Nd2TiSb6_relaxed.cif,-0.0007470995,-0.0181542713123251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2TiSb6_relaxed.cif,-0.76436245,Nd2TiSb6,5.888888888888889,2.23330569358242
MatterGen-mp20-base,NbCCl2_relaxed.cif,0.0031903833,-0.9061785373294206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCCl2_relaxed.cif,-1.1544203,NbCCl2,1.75,0.5951190357119042
MatterGen-mp20-base,Na2Nb2VS5_relaxed.cif,-0.0015106872,-1.5872497866107178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Nb2VS5_relaxed.cif,-1.4011861,Na2Nb2VS5,4.1,1.2206555615733703
MatterGen-mp20-base,NaCdSn2_relaxed.cif,0.0011182949,-0.8023374618536631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCdSn2_relaxed.cif,-0.115565196,NaCdSn2,8.25,1.920286436967152
MatterGen-mp20-base,Na3SiH6_relaxed.cif,0.9987862,-2.906568839901847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3SiH6_relaxed.cif,-0.24404809,Na3SiH6,3.4,2.870540018881465
MatterGen-mp20-base,Nb3Fe(SeS)3_relaxed.cif,0.0011004396,-0.0960519296537469,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3Fe(SeS)3_relaxed.cif,-0.98532367,Nb3Fe(SeS)3,5.3,1.3453624047073711
MatterGen-mp20-base,NbIr2_relaxed.cif,-0.00013706833,-0.0185397200910623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbIr2_relaxed.cif,-0.5904778,NbIr2,11.333333333333334,1.1055415967851332
MatterGen-mp20-base,Na2Li5MgMn2OF9_relaxed.cif,0.9998462,-0.0696939400975946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Li5MgMn2OF9_relaxed.cif,-2.8715193,Na2Li5MgMn2OF9,3.1,1.4106735979665883
MatterGen-mp20-base,MnV4O9_relaxed.cif,1.0000612,-0.3782186109160789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnV4O9_relaxed.cif,-2.3994339,MnV4O9,2.4285714285714284,1.5452362609131383
MatterGen-mp20-base,Na5V2SBr9N_relaxed.cif,0.9984168,-0.1118756904024049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5V2SBr9N_relaxed.cif,-1.4927818,Na5V2SBr9N,1.9444444444444444,1.1772011166898382
MatterGen-mp20-base,NbMoSeS3_relaxed.cif,-0.00062727183,-2.369582066307912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbMoSeS3_relaxed.cif,-1.2306516,NbMoSeS3,4.0,1.4142135623730951
MatterGen-mp20-base,NaPPt_relaxed.cif,-0.0036931932,-1.1011773693331277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPPt_relaxed.cif,-0.6186696,NaPPt,6.0,4.242640687119285
MatterGen-mp20-base,NbTeMoS3_relaxed.cif,0.0008102171,-5.303898886181834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbTeMoS3_relaxed.cif,-1.128264,NbTeMoS3,3.5,1.118033988749895
MatterGen-mp20-base,MoAs2Ru3_relaxed.cif,-0.0010770038,-0.0538528288064787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoAs2Ru3_relaxed.cif,-0.21757275,MoAs2Ru3,4.666666666666667,1.699673171197595
MatterGen-mp20-base,NaCe3Se4_relaxed.cif,-0.00015034154,-8.651232284528794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCe3Se4_relaxed.cif,-1.9489104,NaCe3Se4,6.0,0.0
MatterGen-mp20-base,Nd4Co9Si5_relaxed.cif,0.0004960671,-0.0340167235699482,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4Co9Si5_relaxed.cif,-0.5232939,Nd4Co9Si5,5.333333333333333,1.8257418583505538
MatterGen-mp20-base,Mo3WSe5S3_relaxed.cif,0.96410215,-0.1636659497227604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo3WSe5S3_relaxed.cif,-0.99907243,Mo3WSe5S3,4.0,1.4142135623730951
MatterGen-mp20-base,NdZrO4_relaxed.cif,0.9999124,-1.461801951382652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdZrO4_relaxed.cif,-3.4786422,NdZrO4,2.8333333333333335,2.1921577396609844
MatterGen-mp20-base,Nb5Cr4P3_relaxed.cif,1.3180077e-05,-4.243579211039803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb5Cr4P3_relaxed.cif,-0.5989768,Nb5Cr4P3,5.25,1.0103629710818451
MatterGen-mp20-base,Nb7Ir4Rh_relaxed.cif,0.00096324086,-6.17641353773039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb7Ir4Rh_relaxed.cif,-0.4912515,Nb7Ir4Rh,8.333333333333334,1.4907119849998596
MatterGen-mp20-base,MnH9O8_relaxed.cif,0.99752927,-1.013342946401285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnH9O8_relaxed.cif,-1.3146809,MnH9O8,1.4444444444444444,1.1653431646335017
MatterGen-mp20-base,Na5(ZnGe2)3_relaxed.cif,-0.0022227168,-0.0218579235190193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5(ZnGe2)3_relaxed.cif,-0.12771103,Na5(ZnGe2)3,5.214285714285714,2.2417649752107454
MatterGen-mp20-base,Na3AsSe4_relaxed.cif,0.9993137,-0.1174553348142404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3AsSe4_relaxed.cif,-0.70865333,Na3AsSe4,1.75,0.9682458365518543
MatterGen-mp20-base,NbCuSe2_relaxed.cif,0.0016520619,-9.599474972446921e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCuSe2_relaxed.cif,-0.29681256,NbCuSe2,5.0,0.7071067811865476
MatterGen-mp20-base,Na(CuGe)2_relaxed.cif,-0.0019123182,-9.155792112834529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na(CuGe)2_relaxed.cif,-0.100197196,Na(CuGe)2,6.8,4.621688003316537
MatterGen-mp20-base,NaAg4Te5_relaxed.cif,0.00015188009,-0.4032936220189487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaAg4Te5_relaxed.cif,-0.27467683,NaAg4Te5,4.0,1.0954451150103321
MatterGen-mp20-base,Na7TaNbO9_relaxed.cif,0.9985049,-0.4211846056971435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na7TaNbO9_relaxed.cif,-2.5199785,Na7TaNbO9,2.7222222222222223,1.7576991132840416
MatterGen-mp20-base,Na5BrClO7_relaxed.cif,0.9988748,-0.1963526646588004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5BrClO7_relaxed.cif,-1.3142506,Na5BrClO7,2.5714285714285716,1.6350747346085137
MatterGen-mp20-base,Mo2Cl9_relaxed.cif,1.0012457,-0.3818376309344412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2Cl9_relaxed.cif,-1.3103046,Mo2Cl9,1.6363636363636365,1.3666633071248098
MatterGen-mp20-base,Na2H8CNCl4_relaxed.cif,1.0015273,-0.1377419855216404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2H8CNCl4_relaxed.cif,-1.0524651,Na2H8CNCl4,2.25,1.8540496217739157
MatterGen-mp20-base,NbV5Re7B3W4_relaxed.cif,-0.0004594922,-0.020879707485044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbV5Re7B3W4_relaxed.cif,-0.31382257,NbV5Re7B3W4,5.3,2.511971337416094
MatterGen-mp20-base,NbCr2CuS5_relaxed.cif,0.9997312,-1.944749242558605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCr2CuS5_relaxed.cif,-1.0466158,NbCr2CuS5,4.444444444444445,1.4989708403591155
MatterGen-mp20-base,NdMg2In_relaxed.cif,-8.5525215e-05,-1.9923571580581632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdMg2In_relaxed.cif,-0.2665522,NdMg2In,10.0,0.0
MatterGen-mp20-base,Nb7Te9Se2_relaxed.cif,0.001104027,-0.7271760065995759,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb7Te9Se2_relaxed.cif,-0.7558521,Nb7Te9Se2,4.111111111111111,1.6629588385661962
MatterGen-mp20-base,Mo2W2SeS5_relaxed.cif,0.25392503,-1.322999551595843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2W2SeS5_relaxed.cif,-0.95462346,Mo2W2SeS5,4.4,1.3564659966250536
MatterGen-mp20-base,Na2Ca5O7F_relaxed.cif,0.9990932,-1.1458086654160045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Ca5O7F_relaxed.cif,-2.7107806,Na2Ca5O7F,4.4,1.3063945294843615
MatterGen-mp20-base,Na3SeS6_relaxed.cif,1.0002552,-0.0972267002465312,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3SeS6_relaxed.cif,-0.9027016,Na3SeS6,2.6,1.9078784028338915
MatterGen-mp20-base,Nd2Dy3Co6Sn6Sb_relaxed.cif,0.00019035116,-0.0376031103404531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Dy3Co6Sn6Sb_relaxed.cif,-0.5105076,Nd2Dy3Co6Sn6Sb,5.055555555555555,2.5706078447242833
MatterGen-mp20-base,NaAgS_relaxed.cif,0.9983041,-1.4731932232010177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaAgS_relaxed.cif,-0.749699,NaAgS,3.6666666666666665,2.3570226039551585
MatterGen-mp20-base,MnZnCdF7_relaxed.cif,1.0005991,-0.3283514788636363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnZnCdF7_relaxed.cif,-2.5984051,MnZnCdF7,2.4,1.5620499351813308
MatterGen-mp20-base,MnNiSb2_relaxed.cif,-0.00022975728,-0.4452653118119774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnNiSb2_relaxed.cif,0.1876969,MnNiSb2,8.0,0.0
MatterGen-mp20-base,MoS3_relaxed.cif,-0.0014775023,-8.166113779253886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoS3_relaxed.cif,-0.8778871,MoS3,3.8333333333333335,1.5723301886761003
MatterGen-mp20-base,NdSiNi3_relaxed.cif,0.0005232468,-4.812215204450641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSiNi3_relaxed.cif,-0.54154986,NdSiNi3,4.8,3.919183588453085
MatterGen-mp20-base,Na5F6_relaxed.cif,1.0006763,-1.1564822300965425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5F6_relaxed.cif,-2.7386208,Na5F6,5.090909090909091,1.9284730395996752
MatterGen-mp20-base,MoPd(OF2)2_relaxed.cif,0.43848786,-0.3085416613547534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoPd(OF2)2_relaxed.cif,-1.9999138,MoPd(OF2)2,2.0,1.224744871391589
MatterGen-mp20-base,Nd3Tl_relaxed.cif,0.00056599453,-4.78693853837075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Tl_relaxed.cif,-0.18187892,Nd3Tl,12.0,0.0
MatterGen-mp20-base,NdTl(Te2Pt)3_relaxed.cif,0.0005815439,-0.0789277191353485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdTl(Te2Pt)3_relaxed.cif,-0.8412869,NdTl(Te2Pt)3,3.5454545454545454,1.7248787237282068
MatterGen-mp20-base,NdLuTlSn_relaxed.cif,0.00038773566,-3.4863160802793314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdLuTlSn_relaxed.cif,-0.5111755,NdLuTlSn,12.0,0.0
MatterGen-mp20-base,Na7Al2SnGe2_relaxed.cif,0.9959972,-1.1429127411837772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na7Al2SnGe2_relaxed.cif,-0.15132263,Na7Al2SnGe2,4.5,2.0615528128088303
MatterGen-mp20-base,Nb7Al_relaxed.cif,0.0016958676,-9.274523708951529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb7Al_relaxed.cif,-0.09463774,Nb7Al,8.0,0.0
MatterGen-mp20-base,Nd2AgPt_relaxed.cif,-0.00018646568,-0.2007591946636216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2AgPt_relaxed.cif,-0.6825422,Nd2AgPt,8.0,0.0
MatterGen-mp20-base,NaTb3O6_relaxed.cif,1.0005099,-0.7652966031782473,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTb3O6_relaxed.cif,-3.1653,NaTb3O6,2.8,1.4000000000000001
MatterGen-mp20-base,NdCuGe_relaxed.cif,-0.000550624,-0.1151247375070804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCuGe_relaxed.cif,-0.6299318,NdCuGe,6.0,4.242640687119285
MatterGen-mp20-base,Nd7DyC12_relaxed.cif,0.00075916946,-3.642213835462373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd7DyC12_relaxed.cif,-0.108838275,Nd7DyC12,3.95,2.4387496796514396
MatterGen-mp20-base,NdSi_relaxed.cif,0.00030051917,-0.8936027875106027,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSi_relaxed.cif,-0.7052367,NdSi,4.5,3.5
MatterGen-mp20-base,NdSm8HgRuPb7_relaxed.cif,-0.0007778257,-0.4676073806371698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSm8HgRuPb7_relaxed.cif,-0.5016711,NdSm8HgRuPb7,5.944444444444445,2.1466310095957395
MatterGen-mp20-base,MoW(Se2S)3_relaxed.cif,0.10832636,-2.216353953237768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoW(Se2S)3_relaxed.cif,-0.6735792,MoW(Se2S)3,3.272727272727273,1.4200453956193917
MatterGen-mp20-base,MnV4(O3F2)3_relaxed.cif,1.0017548,-0.5370155789073365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnV4(O3F2)3_relaxed.cif,-2.4082806,MnV4(O3F2)3,1.7,1.1874342087037915
MatterGen-mp20-base,Nd3AsPd3_relaxed.cif,-0.0006940961,-0.0077614081890486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3AsPd3_relaxed.cif,-0.9825214,Nd3AsPd3,5.142857142857143,2.231499907401901
MatterGen-mp20-base,MnZn2(CdTe3)2_relaxed.cif,0.99908876,-0.0440769888751609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnZn2(CdTe3)2_relaxed.cif,-0.4079092,MnZn2(CdTe3)2,3.6363636363636362,0.48104569292083466
MatterGen-mp20-base,NbCoB7Ru11_relaxed.cif,-0.0016099624,-0.0420405321235122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbCoB7Ru11_relaxed.cif,-0.281308,NbCoB7Ru11,3.7,1.7349351572897473
MatterGen-mp20-base,MnNbIr2_relaxed.cif,0.0006340742,-3.1710531742275125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnNbIr2_relaxed.cif,-0.35910106,MnNbIr2,8.0,0.0
MatterGen-mp20-base,NdPb3_relaxed.cif,-0.0005301833,-0.522736534102239,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdPb3_relaxed.cif,-0.362707,NdPb3,12.0,0.0
MatterGen-mp20-base,MoWO6_relaxed.cif,0.997741,-0.7609633819118823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoWO6_relaxed.cif,-2.084503,MoWO6,1.5,0.8660254037844386
MatterGen-mp20-base,Na4As2Au_relaxed.cif,0.9965986,-1.0746198400572935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4As2Au_relaxed.cif,-0.4703168,Na4As2Au,4.0,2.138089935299395
MatterGen-mp20-base,NbFeS3O_relaxed.cif,0.999372,-2.0975688759428373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbFeS3O_relaxed.cif,-1.387021,NbFeS3O,2.5,1.2583057392117916
MatterGen-mp20-base,NbZnPt2_relaxed.cif,0.0010763332,-2.037147626315109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbZnPt2_relaxed.cif,-0.6475475,NbZnPt2,12.0,0.0
MatterGen-mp20-base,NaZrNO_relaxed.cif,0.9996654,-0.0438335895071059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaZrNO_relaxed.cif,-2.099951,NaZrNO,5.25,1.299038105676658
MatterGen-mp20-base,NaScCl3_relaxed.cif,1.0002005,-0.0388090149693832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaScCl3_relaxed.cif,-2.226404,NaScCl3,4.05,1.2031209415515964
MatterGen-mp20-base,MnZn(WO4)2_relaxed.cif,0.9993459,-1.369146591011973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnZn(WO4)2_relaxed.cif,-2.0739543,MnZn(WO4)2,2.6666666666666665,1.7950549357115015
MatterGen-mp20-base,Na3Co2O5_relaxed.cif,0.99841547,-0.1863357823331335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Co2O5_relaxed.cif,-1.5137142,Na3Co2O5,2.8,1.2489995996796797
MatterGen-mp20-base,NaMn4Te4Se_relaxed.cif,0.00082430243,-0.4008149110670886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaMn4Te4Se_relaxed.cif,-0.336845,NaMn4Te4Se,3.6,0.8
MatterGen-mp20-base,Nb6TlSnS12_relaxed.cif,0.0011455677,-1.2254371803131403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb6TlSnS12_relaxed.cif,-1.2903059,Nb6TlSnS12,4.2,1.4696938456699067
MatterGen-mp20-base,NaHfSe2_relaxed.cif,-0.0014705546,-9.900843371631116e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaHfSe2_relaxed.cif,-1.456623,NaHfSe2,6.0,0.0
MatterGen-mp20-base,NaCO_relaxed.cif,1.001729,-2.580210202799893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCO_relaxed.cif,-1.330703,NaCO,2.6666666666666665,1.699673171197595
MatterGen-mp20-base,Nd2Mn15SiN2_relaxed.cif,-0.0013724715,-1.1027143238163784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Mn15SiN2_relaxed.cif,-0.23023711,Nd2Mn15SiN2,3.45,2.4591665254715873
MatterGen-mp20-base,NaSr4Nd2MnPbO10_relaxed.cif,0.9988878,-1.212215017583464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSr4Nd2MnPbO10_relaxed.cif,-2.831548,NaSr4Nd2MnPbO10,3.789473684210526,1.7344481108720087
MatterGen-mp20-base,Na3LaSmTiO6_relaxed.cif,0.9986075,-1.3385739732938944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3LaSmTiO6_relaxed.cif,-3.0046484,Na3LaSmTiO6,4.083333333333333,1.8008485654145259
MatterGen-mp20-base,NaLi6Cu3O8_relaxed.cif,0.0012661777,-0.0636125820645752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLi6Cu3O8_relaxed.cif,-1.6297761,NaLi6Cu3O8,3.8333333333333335,0.6871842709362768
MatterGen-mp20-base,MnFeCoSi2_relaxed.cif,-0.0004132837,-0.2218545849568553,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnFeCoSi2_relaxed.cif,-0.42840672,MnFeCoSi2,6.8,0.7483314773547882
MatterGen-mp20-base,NaPrAu2_relaxed.cif,-0.0013486706,-7.05208215960569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPrAu2_relaxed.cif,-0.6138356,NaPrAu2,8.0,0.0
MatterGen-mp20-base,Nb2Ni_relaxed.cif,-0.00028212368,-0.0486258748756063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Ni_relaxed.cif,-0.12260458,Nb2Ni,5.833333333333333,1.674979270186815
MatterGen-mp20-base,MoW2O9_relaxed.cif,0.99914503,-1.6720914465631274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoW2O9_relaxed.cif,-2.053242,MoW2O9,2.3333333333333335,1.3123346456686351
MatterGen-mp20-base,Na2TiCu3(OF3)2_relaxed.cif,0.99928117,-2.431026078902663e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2TiCu3(OF3)2_relaxed.cif,-2.4532096,Na2TiCu3(OF3)2,2.2857142857142856,1.4846149779161806
MatterGen-mp20-base,MnVZn2_relaxed.cif,-0.0018986389,-0.031770939573626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnVZn2_relaxed.cif,-0.01704283,MnVZn2,8.0,0.0
MatterGen-mp20-base,Na6Y(SiO5)2_relaxed.cif,0.9998342,-0.0675287419015663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6Y(SiO5)2_relaxed.cif,-2.4283826,Na6Y(SiO5)2,2.6842105263157894,1.5911806797716816
MatterGen-mp20-base,Nd(MnSi)2_relaxed.cif,-0.0008069426,-1.0405450711222965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd(MnSi)2_relaxed.cif,-0.5454411,Nd(MnSi)2,6.4,4.800000000000001
MatterGen-mp20-base,NdGa6Ge5_relaxed.cif,8.313358e-05,-0.4895626979230268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGa6Ge5_relaxed.cif,-0.16005407,NdGa6Ge5,5.416666666666667,2.6912925436591904
MatterGen-mp20-base,NbGaTeSeS4_relaxed.cif,0.0026625246,-1.2686600502895526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbGaTeSeS4_relaxed.cif,-0.7805693,NbGaTeSeS4,2.5,1.4142135623730951
MatterGen-mp20-base,NdCu2PbO5_relaxed.cif,0.99814415,-3.8468411425838767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdCu2PbO5_relaxed.cif,-1.8276035,NdCu2PbO5,3.0,2.160246899469287
MatterGen-mp20-base,Nb2SnGe_relaxed.cif,0.0012739189,-0.778640759288607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2SnGe_relaxed.cif,-0.12476644,Nb2SnGe,8.0,0.0
MatterGen-mp20-base,NdSmAl4(Si2Ag)2_relaxed.cif,0.00035411492,-3.549009775001726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSmAl4(Si2Ag)2_relaxed.cif,-0.28154606,NdSmAl4(Si2Ag)2,6.0,2.943920288775949
MatterGen-mp20-base,NdGaNi3_relaxed.cif,-0.0007103123,-8.098127473910888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGaNi3_relaxed.cif,-0.4406671,NdGaNi3,6.0,3.03315017762062
MatterGen-mp20-base,NaH5(SO4)2_relaxed.cif,0.99906826,-1.4770685817355438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaH5(SO4)2_relaxed.cif,-1.6518803,NaH5(SO4)2,1.875,1.0532687216470449
MatterGen-mp20-base,MnInCu2SeS3_relaxed.cif,0.0015225075,-0.0832551386090523,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnInCu2SeS3_relaxed.cif,-0.73542655,MnInCu2SeS3,4.0,0.0
MatterGen-mp20-base,NaY(SnO3)2_relaxed.cif,0.034463678,-0.2114196151812161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaY(SnO3)2_relaxed.cif,-2.595408,NaY(SnO3)2,3.4,1.8547236990991405
MatterGen-mp20-base,NaGa2H7O8_relaxed.cif,0.9992187,-0.4996784741843856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaGa2H7O8_relaxed.cif,-1.5823967,NaGa2H7O8,1.7222222222222223,1.5204369092671122
MatterGen-mp20-base,NdSiRu3_relaxed.cif,-0.0013824627,-0.0740965756671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSiRu3_relaxed.cif,-0.44090524,NdSiRu3,6.8,4.621688003316537
MatterGen-mp20-base,MnNiS4_relaxed.cif,-0.001506418,-1.6372380529698357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnNiS4_relaxed.cif,-0.7879425,MnNiS4,4.666666666666667,0.9428090415820634
MatterGen-mp20-base,NaPd4Se7_relaxed.cif,-7.290393e-05,-0.0312859207758916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPd4Se7_relaxed.cif,-0.6045172,NaPd4Se7,4.583333333333333,1.3202482931462383
MatterGen-mp20-base,Na4Eu3GeS8_relaxed.cif,-0.00091253594,-0.0271740722105378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4Eu3GeS8_relaxed.cif,-1.5792147,Na4Eu3GeS8,4.0,1.8708286933869707
MatterGen-mp20-base,NbHgO3_relaxed.cif,0.99736655,-6.053427829488872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbHgO3_relaxed.cif,-2.1788983,NbHgO3,3.6,2.5768197453450252
MatterGen-mp20-base,NaTl2Hg_relaxed.cif,-0.0004113689,-0.4007264592742126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTl2Hg_relaxed.cif,-0.11066219,NaTl2Hg,12.0,0.0
MatterGen-mp20-base,Na7Sb4O_relaxed.cif,1.0002801,-0.8577648095523231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na7Sb4O_relaxed.cif,-0.69098353,Na7Sb4O,3.0833333333333335,2.099933861392359
MatterGen-mp20-base,MnGe2Rh3_relaxed.cif,-0.0005564019,-0.0394900512318876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnGe2Rh3_relaxed.cif,-0.43187982,MnGe2Rh3,6.5,2.217355782608345
MatterGen-mp20-base,Na4YbMg_relaxed.cif,-0.0032294765,-0.0108748498600935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4YbMg_relaxed.cif,0.07530472,Na4YbMg,8.0,0.0
MatterGen-mp20-base,Nd2Cd3Pd2Pb3_relaxed.cif,0.0002547428,-0.4691850464465712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Cd3Pd2Pb3_relaxed.cif,-0.46420673,Nd2Cd3Pd2Pb3,4.2,1.98997487421324
MatterGen-mp20-base,Ni(BiO3)2_relaxed.cif,0.0031741336,-0.283023671417703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni(BiO3)2_relaxed.cif,-1.1968946,Ni(BiO3)2,3.7777777777777777,1.227262335243029
MatterGen-mp20-base,Nb8Ga3_relaxed.cif,0.0015583821,-1.1423990871896369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb8Ga3_relaxed.cif,-0.2668043,Nb8Ga3,8.818181818181818,0.7158188976374373
MatterGen-mp20-base,Na4TaTi3O12_relaxed.cif,0.9996164,-0.308700189742138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na4TaTi3O12_relaxed.cif,-2.8132207,Na4TaTi3O12,2.3,1.4177446878757827
MatterGen-mp20-base,NaHo(GeO2)6_relaxed.cif,1.0000352,-0.6919031592619679,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaHo(GeO2)6_relaxed.cif,-2.1981528,NaHo(GeO2)6,2.35,1.2757350822173075
MatterGen-mp20-base,Na3MnNi3O8_relaxed.cif,0.9960532,-1.7650691509553384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3MnNi3O8_relaxed.cif,-1.3955599,Na3MnNi3O8,4.0,1.8973665961010275
MatterGen-mp20-base,NF4_relaxed.cif,1.0010405,-1.6037155560002707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NF4_relaxed.cif,-0.6817763,NF4,1.4,0.8
MatterGen-mp20-base,NdAs6Rh5_relaxed.cif,-0.0006232634,-0.6295007332389003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdAs6Rh5_relaxed.cif,-0.700819,NdAs6Rh5,5.25,1.689427911059441
MatterGen-mp20-base,Nb2Si4C_relaxed.cif,0.0008185059,-0.8191502535889752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Si4C_relaxed.cif,-0.43776795,Nb2Si4C,5.571428571428571,2.920721185751553
MatterGen-mp20-base,NaP2(HO2)3_relaxed.cif,0.9988024,-1.0576069749328452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaP2(HO2)3_relaxed.cif,-2.071487,NaP2(HO2)3,1.9166666666666667,1.1873172373979173
MatterGen-mp20-base,Nd2SmAg2S7_relaxed.cif,1.0002964,-0.1586710426545915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2SmAg2S7_relaxed.cif,-1.612494,Nd2SmAg2S7,3.5,2.0615528128088303
MatterGen-mp20-base,Nb4AlFe3SnSb9_relaxed.cif,0.0007248856,-0.6493918672791326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb4AlFe3SnSb9_relaxed.cif,-0.23533997,Nb4AlFe3SnSb9,3.4444444444444446,2.290614236454256
MatterGen-mp20-base,Nd2Ga3Ni_relaxed.cif,-0.0015525296,-1.8160746039479003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Ga3Ni_relaxed.cif,-0.65423495,Nd2Ga3Ni,6.0,4.242640687119285
MatterGen-mp20-base,NdSb3Ir2_relaxed.cif,0.0009975731,-5.0518117205067024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdSb3Ir2_relaxed.cif,-0.71281004,NdSb3Ir2,5.0,1.4142135623730951
MatterGen-mp20-base,Na5Bi2O9_relaxed.cif,1.0014652,-0.1993558450348979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Bi2O9_relaxed.cif,-1.5469491,Na5Bi2O9,2.875,1.5360257159305635
MatterGen-mp20-base,Na2TiO3_relaxed.cif,1.0012809,-2.99855828839602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2TiO3_relaxed.cif,-2.735861,Na2TiO3,3.0,2.160246899469287
MatterGen-mp20-base,Nd7Ga7Co6_relaxed.cif,-0.00027746707,-0.4793074142406751,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd7Ga7Co6_relaxed.cif,-0.44207639,Nd7Ga7Co6,4.0,2.449489742783178
MatterGen-mp20-base,Nb3VSbTe2CSe_relaxed.cif,0.0011579655,-1.5777634054640848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb3VSbTe2CSe_relaxed.cif,-0.6467051,Nb3VSbTe2CSe,4.0,1.4142135623730951
MatterGen-mp20-base,NaPrH2Cl_relaxed.cif,1.0000895,-0.091906697226719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaPrH2Cl_relaxed.cif,-1.211456,NaPrH2Cl,4.4,0.7999999999999999
MatterGen-mp20-base,NaEu2HPd(SO4)3_relaxed.cif,1.0332836,-0.1524392624284354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaEu2HPd(SO4)3_relaxed.cif,-2.235473,NaEu2HPd(SO4)3,2.3,1.9
MatterGen-mp20-base,MnCrCu2O5_relaxed.cif,-1.4644116e-05,-1.767448313787945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnCrCu2O5_relaxed.cif,-1.4898152,MnCrCu2O5,3.2222222222222223,0.7856742013183862
MatterGen-mp20-base,Nb2Ge_relaxed.cif,-6.1020255e-06,-1.7010108268459443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Ge_relaxed.cif,-0.23060726,Nb2Ge,4.0,2.160246899469287
MatterGen-mp20-base,Na6Hg11Pb_relaxed.cif,-0.0039837435,-7.067651040112673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na6Hg11Pb_relaxed.cif,-0.22494523,Na6Hg11Pb,9.666666666666666,0.9428090415820634
MatterGen-mp20-base,Na5Yb3Cl12_relaxed.cif,0.0023869611,-0.389881436636343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5Yb3Cl12_relaxed.cif,-2.3674273,Na5Yb3Cl12,4.05,1.116915395184434
MatterGen-mp20-base,Na10InSn2O7_relaxed.cif,1.002773,-0.0968752039911958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na10InSn2O7_relaxed.cif,-1.5393019,Na10InSn2O7,2.7,1.0535653752852738
MatterGen-mp20-base,Na2Li5Ge3O10_relaxed.cif,0.99903345,-0.2174811265861466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Li5Ge3O10_relaxed.cif,-2.1905935,Na2Li5Ge3O10,2.6,0.9165151389911679
MatterGen-mp20-base,NaTl2VCl6_relaxed.cif,0.011510506,-1.522677208275731e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaTl2VCl6_relaxed.cif,-1.6451745,NaTl2VCl6,3.0,2.449489742783178
MatterGen-mp20-base,NaLa4ZnWO12_relaxed.cif,0.99787915,-0.0331230946924402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLa4ZnWO12_relaxed.cif,-2.8693926,NaLa4ZnWO12,3.263157894736842,1.9423833776048354
MatterGen-mp20-base,Mo2W2SeS6_relaxed.cif,0.56194115,-0.2500366603981723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2W2SeS6_relaxed.cif,-1.045979,Mo2W2SeS6,4.363636363636363,1.4937887931959075
MatterGen-mp20-base,NaSi3(NO2)2_relaxed.cif,1.0003705,-0.4588486171447273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaSi3(NO2)2_relaxed.cif,-2.48036,NaSi3(NO2)2,2.7,0.9
MatterGen-mp20-base,MnPd3Au2_relaxed.cif,0.00039288774,-5.332129859112299e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnPd3Au2_relaxed.cif,-0.15449016,MnPd3Au2,12.0,0.0
MatterGen-mp20-base,Na5I3ClO_relaxed.cif,1.0008737,-1.1178093512719437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na5I3ClO_relaxed.cif,-1.533729,Na5I3ClO,5.1,1.374772708486752
MatterGen-mp20-base,NaLiVF6_relaxed.cif,1.0007805,-1.4919474426280983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaLiVF6_relaxed.cif,-3.132271,NaLiVF6,3.0,1.9436506316151
MatterGen-mp20-base,Nd2SmCu(GePt)5_relaxed.cif,-3.9488077e-05,-1.1912917156465694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2SmCu(GePt)5_relaxed.cif,-0.80031824,Nd2SmCu(GePt)5,5.785714285714286,3.447122432003902
MatterGen-mp20-base,NdNiWO6_relaxed.cif,0.99776375,-0.3864168799290655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdNiWO6_relaxed.cif,-2.3230033,NdNiWO6,3.0,1.9436506316151
MatterGen-mp20-base,Na3O_relaxed.cif,0.0041302405,-0.47135884223532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3O_relaxed.cif,-1.0373076,Na3O,3.0,1.7320508075688772
MatterGen-mp20-base,Nd2TaCoSi2_relaxed.cif,0.0007283315,-1.5169456981086449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2TaCoSi2_relaxed.cif,-0.5928605,Nd2TaCoSi2,5.333333333333333,1.885618083164127
MatterGen-mp20-base,Nb2Ge7_relaxed.cif,-0.0005246699,-0.1154344690459816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Ge7_relaxed.cif,-0.18559349,Nb2Ge7,6.444444444444445,1.7708197167232473
MatterGen-mp20-base,NdGa(Ge2Pt)2_relaxed.cif,0.000101778656,-0.6251353081684237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGa(Ge2Pt)2_relaxed.cif,-0.5906071,NdGa(Ge2Pt)2,5.75,1.713913650100261
MatterGen-mp20-base,Na2LiHg2MoF10_relaxed.cif,1.0005207,-1.4795716657730417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2LiHg2MoF10_relaxed.cif,-2.5262325,Na2LiHg2MoF10,2.875,1.5360257159305635
MatterGen-mp20-base,NbTl2Br7_relaxed.cif,0.9993682,-0.469860849735403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbTl2Br7_relaxed.cif,-1.25632,NbTl2Br7,1.65,1.4924811556599296
MatterGen-mp20-base,Nb7Ni2P3_relaxed.cif,-0.00032717735,-2.1086423848976802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb7Ni2P3_relaxed.cif,-0.7064798,Nb7Ni2P3,5.916666666666667,2.0190069065976193
MatterGen-mp20-base,Nd3Co4Sn5_relaxed.cif,0.0006690435,-0.466058245760535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd3Co4Sn5_relaxed.cif,-0.41375768,Nd3Co4Sn5,4.833333333333333,2.9953667926019047
MatterGen-mp20-base,Nd2Zn2P3Au_relaxed.cif,-0.0006201267,-0.0358298568952966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2Zn2P3Au_relaxed.cif,-0.82538354,Nd2Zn2P3Au,5.0,2.9154759474226504
MatterGen-mp20-base,Ni17B3_relaxed.cif,-1.9267201e-05,-0.3449691656886225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Ni17B3_relaxed.cif,-0.12557732,Ni17B3,2.7,2.6095976701399777
MatterGen-mp20-base,Nd4Zn3Si4_relaxed.cif,-0.00082989037,-0.0326102384828923,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4Zn3Si4_relaxed.cif,-0.64812285,Nd4Zn3Si4,4.909090909090909,2.9986222731764802
MatterGen-mp20-base,Nb2Ge3B2Ir3_relaxed.cif,0.0005291365,-2.6267958836149994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nb2Ge3B2Ir3_relaxed.cif,-0.5229513,Nb2Ge3B2Ir3,4.8,1.469693845669907
MatterGen-mp20-base,NbH2_relaxed.cif,-0.0017638169,-4.446851996646481e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbH2_relaxed.cif,-0.29593801,NbH2,4.666666666666667,2.8674417556808756
MatterGen-mp20-base,NaGaAs_relaxed.cif,-0.001191821,-0.3640807530547077,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaGaAs_relaxed.cif,-0.36347353,NaGaAs,4.333333333333333,0.4714045207910317
MatterGen-mp20-base,Nd4(VSb4)3_relaxed.cif,-0.0006781891,-0.8537763164333604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd4(VSb4)3_relaxed.cif,-0.6268559,Nd4(VSb4)3,4.315789473684211,2.8107431416460393
MatterGen-mp20-base,NdMgGa2_relaxed.cif,-0.0013529025,-1.3040180849568286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdMgGa2_relaxed.cif,-0.49758023,NdMgGa2,12.0,0.0
MatterGen-mp20-base,Nd2In5Pd2_relaxed.cif,0.0007643923,-1.1358370582388868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2In5Pd2_relaxed.cif,-0.556041,Nd2In5Pd2,6.666666666666667,2.9059326290271157
MatterGen-mp20-base,NaCuSeF_relaxed.cif,0.0016616434,-0.0756513183640717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NaCuSeF_relaxed.cif,-1.4953007,NaCuSeF,2.0,1.0
MatterGen-mp20-base,Na3Eu2BiSe6_relaxed.cif,-0.000954926,-6.489036274965617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na3Eu2BiSe6_relaxed.cif,-1.5031744,Na3Eu2BiSe6,6.0,0.0
MatterGen-mp20-base,NdGa2_relaxed.cif,-0.00011609495,-9.90131639832306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGa2_relaxed.cif,-0.6504378,NdGa2,6.0,4.242640687119285
MatterGen-mp20-base,MoCl4_relaxed.cif,1.0003084,-0.0244455269556539,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MoCl4_relaxed.cif,-1.3345478,MoCl4,2.4,1.8547236990991407
MatterGen-mp20-base,Na2DyO3_relaxed.cif,1.001105,-1.876961774974074e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2DyO3_relaxed.cif,-2.5668564,Na2DyO3,5.333333333333333,0.9428090415820634
MatterGen-mp20-base,NdGe8_relaxed.cif,-0.0002484843,-7.677164109344257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdGe8_relaxed.cif,-0.2117675,NdGe8,4.0,0.816496580927726
MatterGen-mp20-base,Nd2AlVSi4_relaxed.cif,-9.500608e-05,-1.3105003402170898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Nd2AlVSi4_relaxed.cif,-0.6030035,Nd2AlVSi4,5.625,1.3169567191065923
MatterGen-mp20-base,Mo2Ir5Rh_relaxed.cif,-0.0010875948,-2.086534303835044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Mo2Ir5Rh_relaxed.cif,-0.327322,Mo2Ir5Rh,12.0,0.0
MatterGen-mp20-base,Na2ReCl7_relaxed.cif,1.0003107,-0.1167575926904844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2ReCl7_relaxed.cif,-1.5124742,Na2ReCl7,1.8,1.469693845669907
MatterGen-mp20-base,MnCuBi2O3_relaxed.cif,-0.0011915863,-1.9386025988967308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/MnCuBi2O3_relaxed.cif,-1.2117662,MnCuBi2O3,2.7142857142857144,1.4846149779161804
MatterGen-mp20-base,Na2PPt_relaxed.cif,-0.00276215,-1.1040096575207157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2PPt_relaxed.cif,-0.57228047,Na2PPt,4.0,2.0
MatterGen-mp20-base,NdMn8Ge5N_relaxed.cif,-0.0011415221,-0.023152405085704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NdMn8Ge5N_relaxed.cif,-0.32138938,NdMn8Ge5N,3.7333333333333334,2.542090128658349
MatterGen-mp20-base,Na2Tl(CuS2)3_relaxed.cif,0.00032797083,-6.429606624624502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/Na2Tl(CuS2)3_relaxed.cif,-0.6641134,Na2Tl(CuS2)3,3.1666666666666665,1.2801909579781012
MatterGen-mp20-base,NbS3Br_relaxed.cif,0.9991336,-0.3878778061791192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part1/NbS3Br_relaxed.cif,-1.0389123,NbS3Br,1.6,0.9165151389911679
MatterGen-mp20-base,La4Zn3Ni2_relaxed.cif,4.188344e-05,-7.351969584802943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Zn3Ni2_relaxed.cif,-0.38054436,La4Zn3Ni2,5.111111111111111,1.9688939051854832
MatterGen-mp20-base,Li2Ca3N3_relaxed.cif,0.99865174,-0.9374254097933888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ca3N3_relaxed.cif,-0.8778802,Li2Ca3N3,2.8125,1.184205957593526
MatterGen-mp20-base,La(VSi)2_relaxed.cif,-0.00047575682,-1.5263421386910246e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(VSi)2_relaxed.cif,-0.59730107,La(VSi)2,5.2,1.469693845669907
MatterGen-mp20-base,LaMgAg2_relaxed.cif,-0.00029223412,-1.180828633071498e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMgAg2_relaxed.cif,-0.30909985,LaMgAg2,8.0,0.0
MatterGen-mp20-base,Li4Cu4OF10_relaxed.cif,0.002660852,-0.0324839772658848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Cu4OF10_relaxed.cif,-2.232787,Li4Cu4OF10,3.3157894736842106,0.7981974151633211
MatterGen-mp20-base,La3PrSn8_relaxed.cif,0.00068709627,-0.0065465300354302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3PrSn8_relaxed.cif,-0.6703398,La3PrSn8,7.5,1.1902380714238083
MatterGen-mp20-base,Li4InCuS5_relaxed.cif,0.99927974,-0.5942297514608356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4InCuS5_relaxed.cif,-1.126069,Li4InCuS5,4.363636363636363,0.9791208740244551
MatterGen-mp20-base,Li2CrSi(NiO2)4_relaxed.cif,0.99995375,-1.630298008493983e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CrSi(NiO2)4_relaxed.cif,-1.7704824,Li2CrSi(NiO2)4,4.125,2.2043990110685496
MatterGen-mp20-base,La6CoSn11_relaxed.cif,0.0009802021,-0.8456645650120591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La6CoSn11_relaxed.cif,-0.6478665,La6CoSn11,4.333333333333333,2.96273147243853
MatterGen-mp20-base,Li5Cu2_relaxed.cif,-0.0019142814,-1.8923053985406682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Cu2_relaxed.cif,-0.011804923,Li5Cu2,7.714285714285714,0.45175395145262565
MatterGen-mp20-base,La3Mn(BC)3_relaxed.cif,-0.0010560006,-0.1038441786425897,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Mn(BC)3_relaxed.cif,-0.39603913,La3Mn(BC)3,2.6,1.2806248474865698
MatterGen-mp20-base,LaTi2O7_relaxed.cif,0.9981942,-3.939828416268798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTi2O7_relaxed.cif,-2.9971392,LaTi2O7,2.8,2.6381811916545836
MatterGen-mp20-base,La(CuGe)2_relaxed.cif,0.00021260232,-2.2030281394353804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(CuGe)2_relaxed.cif,-0.5548605,La(CuGe)2,6.8,4.621688003316537
MatterGen-mp20-base,Li7N2_relaxed.cif,-0.0030501746,-2.339329412893676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7N2_relaxed.cif,-0.4071368,Li7N2,2.6666666666666665,1.8257418583505538
MatterGen-mp20-base,Li3H3IBr2N_relaxed.cif,0.99891174,-0.5473321227333342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3H3IBr2N_relaxed.cif,-1.1001921,Li3H3IBr2N,2.5,1.3601470508735443
MatterGen-mp20-base,LaEu2(Ge2Pd)3_relaxed.cif,-0.00053108484,-1.3681115805221655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaEu2(Ge2Pd)3_relaxed.cif,-0.6464419,LaEu2(Ge2Pd)3,6.666666666666667,4.189935029992178
MatterGen-mp20-base,Li2Mn3H3O3F7_relaxed.cif,1.0002024,-1.1819551393266288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn3H3O3F7_relaxed.cif,-2.3462687,Li2Mn3H3O3F7,1.9444444444444444,0.9702360664762766
MatterGen-mp20-base,La3In3Au_relaxed.cif,0.00014484301,-1.2045633715053992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3In3Au_relaxed.cif,-0.62138724,La3In3Au,5.0,3.3806170189140663
MatterGen-mp20-base,Li5Pr3SiGe3_relaxed.cif,-0.00072324276,6.995391886241419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Pr3SiGe3_relaxed.cif,-0.59725267,Li5Pr3SiGe3,4.916666666666667,1.8465433171800283
MatterGen-mp20-base,Li4CeMgH5_relaxed.cif,-0.0017791726,-0.0769330013298756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4CeMgH5_relaxed.cif,-0.3226324,Li4CeMgH5,2.6363636363636362,1.0679400113155209
MatterGen-mp20-base,Li2AlCuO3_relaxed.cif,0.9972489,-1.8448253816834744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2AlCuO3_relaxed.cif,-2.2514749,Li2AlCuO3,3.142857142857143,1.1866605518454394
MatterGen-mp20-base,Li2ReF7_relaxed.cif,0.99918926,-0.2380919227991368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2ReF7_relaxed.cif,-2.7874198,Li2ReF7,3.4,1.624807680927192
MatterGen-mp20-base,La3Mg2Cu5_relaxed.cif,-0.00092472136,-8.51197504938113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Mg2Cu5_relaxed.cif,-0.21734875,La3Mg2Cu5,3.4,1.562049935181331
MatterGen-mp20-base,Li2Si2Ni7_relaxed.cif,0.00025345385,-0.0292388438590207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Si2Ni7_relaxed.cif,-0.3610946,Li2Si2Ni7,9.818181818181818,2.328408813611945
MatterGen-mp20-base,LaTi2N5_relaxed.cif,0.99999666,-4.108374808375152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTi2N5_relaxed.cif,-1.3683902,LaTi2N5,2.625,1.4947825928876748
MatterGen-mp20-base,Li2Cl3_relaxed.cif,0.9990938,-0.3693023482750651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Cl3_relaxed.cif,-1.7241994,Li2Cl3,3.1,1.1357816691600546
MatterGen-mp20-base,Li5OF5_relaxed.cif,0.998623,-3.612371155816152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5OF5_relaxed.cif,-2.581142,Li5OF5,3.6363636363636362,0.77138921583987
MatterGen-mp20-base,La2CdTe7_relaxed.cif,-0.00044774264,-1.1963985688792322,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2CdTe7_relaxed.cif,-1.0656426,La2CdTe7,8.0,2.3664319132398464
MatterGen-mp20-base,LaHoTm3(BiO6)2_relaxed.cif,0.99945724,-4.578388070460806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaHoTm3(BiO6)2_relaxed.cif,-3.1369236,LaHoTm3(BiO6)2,3.6842105263157894,1.3397812696166163
MatterGen-mp20-base,LaEu2Zn_relaxed.cif,-0.0005803816,-5.9408477484436163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaEu2Zn_relaxed.cif,-0.1228721,LaEu2Zn,5.25,3.491060010942235
MatterGen-mp20-base,LaMnGe3_relaxed.cif,-0.00012064725,-2.101935523616325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMnGe3_relaxed.cif,-0.5019504,LaMnGe3,4.0,3.0983866769659336
MatterGen-mp20-base,La8Bi7_relaxed.cif,-0.001539819,-0.0098349155315787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La8Bi7_relaxed.cif,-0.9321934,La8Bi7,6.733333333333333,1.339983416149452
MatterGen-mp20-base,Li4Ga2OsWO11_relaxed.cif,0.99853003,-0.2784408833338336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Ga2OsWO11_relaxed.cif,-2.1057038,Li4Ga2OsWO11,3.0526315789473686,0.8869631340185641
MatterGen-mp20-base,LaDyCoGe6_relaxed.cif,-0.00065308064,-0.1053198261076544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaDyCoGe6_relaxed.cif,-0.54941833,LaDyCoGe6,5.666666666666667,5.185449728701348
MatterGen-mp20-base,La2NdGa4Ni13_relaxed.cif,-0.00075760484,-1.03887708649891,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2NdGa4Ni13_relaxed.cif,-0.39055997,La2NdGa4Ni13,6.45,2.3553131426627756
MatterGen-mp20-base,La2Mg4Ge3_relaxed.cif,-0.000709936,-0.3370995659005217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Mg4Ge3_relaxed.cif,-0.5493854,La2Mg4Ge3,6.666666666666667,3.681787005729087
MatterGen-mp20-base,Li2In(HgTe2)2_relaxed.cif,0.9998621,-0.1021192746329373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2In(HgTe2)2_relaxed.cif,-0.70803475,Li2In(HgTe2)2,4.222222222222222,0.41573970964154905
MatterGen-mp20-base,La5Os4N11_relaxed.cif,-0.0012803823,-2.1615158658893737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5Os4N11_relaxed.cif,-0.7325585,La5Os4N11,2.6,1.319090595827292
MatterGen-mp20-base,LaMgIn2_relaxed.cif,-0.0004582256,-1.2092237151911065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMgIn2_relaxed.cif,-0.4121715,LaMgIn2,12.0,0.0
MatterGen-mp20-base,Li5(CuO)4_relaxed.cif,0.00218701,-2.065321244135626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5(CuO)4_relaxed.cif,-1.3315023,Li5(CuO)4,3.076923076923077,1.1409536133993328
MatterGen-mp20-base,Li4Co2O5F_relaxed.cif,0.9967915,-2.4038072876785186e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Co2O5F_relaxed.cif,-1.9815983,Li4Co2O5F,3.9166666666666665,1.8911342863183696
MatterGen-mp20-base,LaInAs2_relaxed.cif,-0.0002943687,-1.1099610034555024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaInAs2_relaxed.cif,-0.8490392,LaInAs2,3.5,2.598076211353316
MatterGen-mp20-base,Li3DyGe2_relaxed.cif,-0.001024764,-0.0450019066051335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3DyGe2_relaxed.cif,-0.53661466,Li3DyGe2,6.583333333333333,1.552328000849763
MatterGen-mp20-base,Li2Al2H2I2N_relaxed.cif,0.99630046,-3.7844991705355495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Al2H2I2N_relaxed.cif,-0.86607575,Li2Al2H2I2N,1.7777777777777777,1.0304020550550783
MatterGen-mp20-base,Li3LuCl6_relaxed.cif,0.9982947,-0.1177550974702233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3LuCl6_relaxed.cif,-2.3470006,Li3LuCl6,4.8,0.9797958971132713
MatterGen-mp20-base,Li2MnCoF8_relaxed.cif,1.0006014,-2.1010339821842245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MnCoF8_relaxed.cif,-2.7208433,Li2MnCoF8,2.8333333333333335,1.7716909687891083
MatterGen-mp20-base,Li2ZrBr6_relaxed.cif,0.99949,-0.1178187855258205,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2ZrBr6_relaxed.cif,-1.8291383,Li2ZrBr6,4.0,1.4142135623730951
MatterGen-mp20-base,LaDyZn2_relaxed.cif,-0.0012279153,-3.0396465457030215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaDyZn2_relaxed.cif,-0.32054892,LaDyZn2,8.0,0.0
MatterGen-mp20-base,Li3Ni4C2O9_relaxed.cif,0.9985415,-0.0620731499721216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ni4C2O9_relaxed.cif,-1.5200253,Li3Ni4C2O9,2.888888888888889,1.3286956381223776
MatterGen-mp20-base,La14CoIr5_relaxed.cif,-0.0010653585,-0.0092623355755973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La14CoIr5_relaxed.cif,-0.51718706,La14CoIr5,2.9,1.5132745950421556
MatterGen-mp20-base,LaPO3_relaxed.cif,-0.0029862337,-1.2859187781832773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPO3_relaxed.cif,-2.8887556,LaPO3,1.6,0.48989794855663565
MatterGen-mp20-base,Li4Co3O3F8_relaxed.cif,1.0007186,-0.1553507845969383,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Co3O3F8_relaxed.cif,-2.279773,Li4Co3O3F8,3.111111111111111,1.1493422703098446
MatterGen-mp20-base,Li2HfN2_relaxed.cif,0.002917111,-1.0797407351636689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2HfN2_relaxed.cif,-1.3431364,Li2HfN2,6.8,0.39999999999999997
MatterGen-mp20-base,Li4IrOsO6_relaxed.cif,0.0015529022,-0.1387589028001033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4IrOsO6_relaxed.cif,-1.8343222,Li4IrOsO6,5.25,0.7216878364870323
MatterGen-mp20-base,Li2Pt2O3F5_relaxed.cif,0.99859715,-0.0872859151060162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Pt2O3F5_relaxed.cif,-1.8678626,Li2Pt2O3F5,3.5,1.3844373104863459
MatterGen-mp20-base,La3Pr_relaxed.cif,-0.0009673685,-0.3679735932506844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Pr_relaxed.cif,0.016108587,La3Pr,12.0,0.0
MatterGen-mp20-base,Li2MnCrCoO6_relaxed.cif,0.00033865124,-0.1285820651937921,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MnCrCoO6_relaxed.cif,-1.9541368,Li2MnCrCoO6,4.2727272727272725,1.052348809344566
MatterGen-mp20-base,Li5MgF6_relaxed.cif,1.0005617,-1.8479315333911803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5MgF6_relaxed.cif,-3.0900214,Li5MgF6,4.666666666666667,0.7453559924999298
MatterGen-mp20-base,Li3Mn4PtO8_relaxed.cif,0.0011834279,-2.399770433967228e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn4PtO8_relaxed.cif,-1.8953674,Li3Mn4PtO8,6.0,0.0
MatterGen-mp20-base,LaTa2V2CrPd10_relaxed.cif,-0.0001659058,-1.2624154761485248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTa2V2CrPd10_relaxed.cif,-0.42087495,LaTa2V2CrPd10,9.625,1.5360257159305635
MatterGen-mp20-base,Li5Ti3O8F3_relaxed.cif,1.0008975,-0.1452262345283929,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Ti3O8F3_relaxed.cif,-2.9655232,Li5Ti3O8F3,2.6842105263157894,1.2587642887475157
MatterGen-mp20-base,La3In3Cu2_relaxed.cif,-0.0005427599,-7.364284321399319e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3In3Cu2_relaxed.cif,-0.4343854,La3In3Cu2,4.875,2.8034576865007255
MatterGen-mp20-base,Li5B6Rh5_relaxed.cif,-0.0017815828,-0.0755745824381741,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5B6Rh5_relaxed.cif,-0.38962132,Li5B6Rh5,3.0625,1.0288798520721456
MatterGen-mp20-base,Li5Mn2CrO8_relaxed.cif,0.9977833,-1.888722603498747e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mn2CrO8_relaxed.cif,-2.2106287,Li5Mn2CrO8,5.25,0.9682458365518543
MatterGen-mp20-base,La5O8_relaxed.cif,0.99850166,-4.647089656719783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5O8_relaxed.cif,-3.7699382,La5O8,4.615384615384615,1.273303489018988
MatterGen-mp20-base,La3Ge4Pd5_relaxed.cif,3.9733946e-05,-0.0266944659634623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Ge4Pd5_relaxed.cif,-0.87011576,La3Ge4Pd5,5.666666666666667,2.8382310609877335
MatterGen-mp20-base,Li7Ga(CoO4)2_relaxed.cif,0.9990289,-0.2113260179651171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7Ga(CoO4)2_relaxed.cif,-1.9278783,Li7Ga(CoO4)2,3.888888888888889,0.6573421981221795
MatterGen-mp20-base,Li6Mg_relaxed.cif,-0.0015568212,-1.3720804909258977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Mg_relaxed.cif,0.016382456,Li6Mg,8.0,0.0
MatterGen-mp20-base,La2In2Ru_relaxed.cif,-4.162267e-05,-0.5779286280965291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2In2Ru_relaxed.cif,-0.45728058,La2In2Ru,3.3,2.72213151776324
MatterGen-mp20-base,Li2Mn2OF7_relaxed.cif,1.0047588,-11.419158148249526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn2OF7_relaxed.cif,-2.7141798,Li2Mn2OF7,2.4166666666666665,1.4976833963009524
MatterGen-mp20-base,LaLuPt2_relaxed.cif,-0.001568675,-0.7575136370275294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaLuPt2_relaxed.cif,-1.2663825,LaLuPt2,8.0,0.0
MatterGen-mp20-base,Li3Mn2CuO8_relaxed.cif,0.9981687,-1.2583038188796734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn2CuO8_relaxed.cif,-1.6441284,Li3Mn2CuO8,3.9285714285714284,1.386891988496257
MatterGen-mp20-base,Li2ScTl_relaxed.cif,-0.0018194169,-8.592026923937168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2ScTl_relaxed.cif,-0.1255087,Li2ScTl,8.0,0.0
MatterGen-mp20-base,Li9SbTe6_relaxed.cif,1.0016165,-0.0863755076799064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li9SbTe6_relaxed.cif,-0.9896623,Li9SbTe6,5.0,1.3693063937629153
MatterGen-mp20-base,Li8Fe3S8_relaxed.cif,-0.00086016953,-0.0143108409856114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li8Fe3S8_relaxed.cif,-1.146701,Li8Fe3S8,3.736842105263158,0.8486587103472157
MatterGen-mp20-base,Li2Cu2GeO4_relaxed.cif,1.0001487,-0.8782908130571261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Cu2GeO4_relaxed.cif,-1.6850458,Li2Cu2GeO4,2.2222222222222223,0.628539361054709
MatterGen-mp20-base,Li2GeRh_relaxed.cif,-0.0018467829,-1.0280066057644952e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2GeRh_relaxed.cif,-0.49954385,Li2GeRh,6.0,1.0
MatterGen-mp20-base,Li4Fe5P6_relaxed.cif,-0.0015493631,-0.0274075763673415,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Fe5P6_relaxed.cif,-0.5569328,Li4Fe5P6,4.8,1.6812693617224657
MatterGen-mp20-base,La3CeGe5Cl6_relaxed.cif,0.0033853166,-0.6243965173086569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3CeGe5Cl6_relaxed.cif,-1.7848781,La3CeGe5Cl6,3.3333333333333335,1.0110500592068734
MatterGen-mp20-base,La7SiCN9_relaxed.cif,0.003600303,-4.695133904297762e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7SiCN9_relaxed.cif,-1.3749956,La7SiCN9,2.5555555555555554,1.8324913891634047
MatterGen-mp20-base,Li4BiBr2O3_relaxed.cif,0.9977684,-3.369963374818112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4BiBr2O3_relaxed.cif,-1.7783898,Li4BiBr2O3,2.8,0.7483314773547882
MatterGen-mp20-base,Li4MnV2CoO8_relaxed.cif,0.99654853,-1.1069480832261933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4MnV2CoO8_relaxed.cif,-2.2280617,Li4MnV2CoO8,4.75,0.9013878188659973
MatterGen-mp20-base,LaMg2BRh3_relaxed.cif,-0.0016015321,-0.1304475342731435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMg2BRh3_relaxed.cif,-0.61218417,LaMg2BRh3,5.571428571428571,3.958973274443148
MatterGen-mp20-base,LaSnRh6_relaxed.cif,-0.0022829883,-1.0056508985898365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSnRh6_relaxed.cif,-0.36715478,LaSnRh6,12.0,0.0
MatterGen-mp20-base,Li4V3SnS8_relaxed.cif,0.0005721003,-1.7062818800380445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4V3SnS8_relaxed.cif,-1.2825896,Li4V3SnS8,5.25,1.14564392373896
MatterGen-mp20-base,Li5MnCo2O7_relaxed.cif,0.9983002,-9.062248131973574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5MnCo2O7_relaxed.cif,-1.9528791,Li5MnCo2O7,4.066666666666666,1.2892719737209146
MatterGen-mp20-base,Li3O2_relaxed.cif,0.002210442,-3.341560259208334e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3O2_relaxed.cif,-1.8862852,Li3O2,5.2,1.16619037896906
MatterGen-mp20-base,Li4Ce2Ge7Pd_relaxed.cif,-0.0010792315,-1.1712520162217706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Ce2Ge7Pd_relaxed.cif,-0.5505594,Li4Ce2Ge7Pd,5.0,3.3380918415851206
MatterGen-mp20-base,Li2MnO_relaxed.cif,-0.000220038,-0.6234052103937441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MnO_relaxed.cif,-1.0609885,Li2MnO,5.25,2.48746859276655
MatterGen-mp20-base,Li2Gd2MgMnS6_relaxed.cif,0.9984697,-0.9748136332740066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Gd2MgMnS6_relaxed.cif,-1.8554368,Li2Gd2MgMnS6,4.333333333333333,1.1055415967851332
MatterGen-mp20-base,Li2HfF6_relaxed.cif,1.0000013,-1.2280358659582369,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2HfF6_relaxed.cif,-3.7269971,Li2HfF6,2.888888888888889,1.1493422703098446
MatterGen-mp20-base,LaGa3Ni_relaxed.cif,-0.0015559122,-0.0137029638062883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGa3Ni_relaxed.cif,-0.6215446,LaGa3Ni,5.2,5.5641710972974225
MatterGen-mp20-base,LaPd3_relaxed.cif,-0.00091912225,1.6208968106207638e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPd3_relaxed.cif,-0.845768,LaPd3,12.0,0.0
MatterGen-mp20-base,Li5VF6_relaxed.cif,1.0005811,-2.299974466209827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5VF6_relaxed.cif,-2.9400003,Li5VF6,4.333333333333333,0.8498365855987975
MatterGen-mp20-base,Li2Fe(MoS2)4_relaxed.cif,0.0031128451,-0.0665006524905629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Fe(MoS2)4_relaxed.cif,-1.1290497,Li2Fe(MoS2)4,3.8,1.6
MatterGen-mp20-base,La11Ir4_relaxed.cif,-0.0013006143,-0.0090685441346694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La11Ir4_relaxed.cif,-0.517338,La11Ir4,2.8,1.2220201853215573
MatterGen-mp20-base,La8Ge3Pt7_relaxed.cif,-0.00013519078,-3.9283942834645584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La8Ge3Pt7_relaxed.cif,-1.1102184,La8Ge3Pt7,3.5555555555555554,2.2166597048066667
MatterGen-mp20-base,Li2MgIn_relaxed.cif,-0.0023562387,-1.1138945071784425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MgIn_relaxed.cif,-0.1658257,Li2MgIn,8.0,0.0
MatterGen-mp20-base,Li4Cu3F11_relaxed.cif,0.0017723627,-1.4492106380022642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Cu3F11_relaxed.cif,-2.3811834,Li4Cu3F11,3.3333333333333335,1.0540925533894598
MatterGen-mp20-base,Li2BH9BrN4Cl3_relaxed.cif,0.9995191,-0.2357377462462894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2BH9BrN4Cl3_relaxed.cif,-0.94827783,Li2BH9BrN4Cl3,1.55,0.8645808232895291
MatterGen-mp20-base,LaMn4Si5_relaxed.cif,-0.00040842593,-3.417830716471134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMn4Si5_relaxed.cif,-0.5047599,LaMn4Si5,6.1,1.6401219466856727
MatterGen-mp20-base,LaFe3Cl5_relaxed.cif,0.85991085,-0.8292322968805764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaFe3Cl5_relaxed.cif,-1.4621207,LaFe3Cl5,3.3333333333333335,2.260776661041756
MatterGen-mp20-base,Li2LaTl_relaxed.cif,-0.0010235831,-1.576653217986842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2LaTl_relaxed.cif,-0.25053293,Li2LaTl,8.0,0.0
MatterGen-mp20-base,La3SmS3O_relaxed.cif,-0.0007582605,7.375369987807676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3SmS3O_relaxed.cif,-2.5671303,La3SmS3O,5.0,1.3228756555322954
MatterGen-mp20-base,LaTb(GaNi2)2_relaxed.cif,-0.0015883148,-0.01198050117087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTb(GaNi2)2_relaxed.cif,-0.5360781,LaTb(GaNi2)2,5.25,1.920286436967152
MatterGen-mp20-base,LaLuIn2_relaxed.cif,-0.00043635443,-6.222523472077197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaLuIn2_relaxed.cif,-0.44781235,LaLuIn2,8.0,0.0
MatterGen-mp20-base,La(CoN)2_relaxed.cif,-0.0005193837,-1.1668077091057585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(CoN)2_relaxed.cif,-0.7261132,La(CoN)2,4.4,0.7999999999999999
MatterGen-mp20-base,Li2AlCd_relaxed.cif,-0.0035389252,-1.0866686002639393e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2AlCd_relaxed.cif,-0.20359221,Li2AlCd,8.0,0.0
MatterGen-mp20-base,Li3Fe2F10_relaxed.cif,1.0004215,-0.0989827820993746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe2F10_relaxed.cif,-2.804561,Li3Fe2F10,3.0,1.1547005383792515
MatterGen-mp20-base,LaSi_relaxed.cif,-5.8032572e-05,-9.99172441299071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSi_relaxed.cif,-0.7260467,LaSi,4.5,2.5
MatterGen-mp20-base,LaCe2FeSb4F_relaxed.cif,-9.1228634e-05,-2.2108036247096163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCe2FeSb4F_relaxed.cif,-1.4187227,LaCe2FeSb4F,4.777777777777778,2.4845199749997664
MatterGen-mp20-base,Li4Mn2O5_relaxed.cif,-0.00015289709,-1.272683961032436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Mn2O5_relaxed.cif,-2.112855,Li4Mn2O5,5.454545454545454,0.7820295697311479
MatterGen-mp20-base,La2Ga5Ni_relaxed.cif,-0.0015443191,-0.0403408157540321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Ga5Ni_relaxed.cif,-0.6517442,La2Ga5Ni,6.5,4.387482193696061
MatterGen-mp20-base,Li2Tm3LuGe4_relaxed.cif,-0.0003291294,-0.0335828634882607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Tm3LuGe4_relaxed.cif,-0.7248839,Li2Tm3LuGe4,5.4,1.5620499351813308
MatterGen-mp20-base,LaRe2AgO7F2_relaxed.cif,0.009982903,-0.5010080250060412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaRe2AgO7F2_relaxed.cif,-2.4218037,LaRe2AgO7F2,2.0,1.3587324409735149
MatterGen-mp20-base,La5CuSb_relaxed.cif,-0.0003773123,-0.0641336931323038,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5CuSb_relaxed.cif,-0.44606152,La5CuSb,6.285714285714286,3.917516914514883
MatterGen-mp20-base,La7FeSb12_relaxed.cif,-0.00015898794,-0.0174135982829646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7FeSb12_relaxed.cif,-1.0175599,La7FeSb12,4.0,2.449489742783178
MatterGen-mp20-base,LaCu4NiP2_relaxed.cif,-0.0007326901,-1.1733330087569278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCu4NiP2_relaxed.cif,-0.49693087,LaCu4NiP2,5.5,2.7838821814150108
MatterGen-mp20-base,LaW2O7_relaxed.cif,0.9998853,-1.3998581765881155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaW2O7_relaxed.cif,-2.5759099,LaW2O7,2.1,1.6401219466856727
MatterGen-mp20-base,La3NdZrNiSb3Te4Se_relaxed.cif,0.0008308105,-0.7076996059859193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3NdZrNiSb3Te4Se_relaxed.cif,-1.3793153,La3NdZrNiSb3Te4Se,4.928571428571429,1.4374722712498649
MatterGen-mp20-base,Li3Cr2CoNiO8_relaxed.cif,0.0011394955,-2.175552603860633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Cr2CoNiO8_relaxed.cif,-1.9081296,Li3Cr2CoNiO8,4.533333333333333,1.8208667044996885
MatterGen-mp20-base,LaCu3_relaxed.cif,-0.00014808029,-7.32995014939741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCu3_relaxed.cif,-0.21807897,LaCu3,6.5,0.8660254037844386
MatterGen-mp20-base,Li2LaLu_relaxed.cif,-0.0014643818,-4.73191133561351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2LaLu_relaxed.cif,0.23374662,Li2LaLu,8.0,0.0
MatterGen-mp20-base,LaGaPd_relaxed.cif,0.00025819615,-5.2923871079413633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGaPd_relaxed.cif,-0.8286303,LaGaPd,6.0,2.160246899469287
MatterGen-mp20-base,Li2Mn2PS6_relaxed.cif,1.0006552,-0.1058710749217767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn2PS6_relaxed.cif,-1.0023986,Li2Mn2PS6,2.5454545454545454,1.3047909176733932
MatterGen-mp20-base,LaGdRu2_relaxed.cif,-0.00082909316,-8.689673707201467e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGdRu2_relaxed.cif,-0.222125,LaGdRu2,8.0,0.0
MatterGen-mp20-base,Li4V(CoO4)2_relaxed.cif,0.9947419,-1.983431792150635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4V(CoO4)2_relaxed.cif,-1.9655105,Li4V(CoO4)2,4.266666666666667,1.3888444437333105
MatterGen-mp20-base,La2TiWO7_relaxed.cif,0.9983846,-1.2353197852768238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2TiWO7_relaxed.cif,-3.3174496,La2TiWO7,3.0,1.954016841836789
MatterGen-mp20-base,Li3V4CuO8_relaxed.cif,0.0014134534,-2.554181530848232e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3V4CuO8_relaxed.cif,-2.2579029,Li3V4CuO8,5.25,0.6614378277661477
MatterGen-mp20-base,Li3CdInSiS6_relaxed.cif,0.9990828,-0.4204256331054856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3CdInSiS6_relaxed.cif,-1.2086459,Li3CdInSiS6,2.8333333333333335,1.404358295529393
MatterGen-mp20-base,Li5Sn3_relaxed.cif,0.0004871413,-0.4677337885255961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Sn3_relaxed.cif,-0.35238945,Li5Sn3,8.75,1.5612494995995996
MatterGen-mp20-base,Li4Ca4Ge3_relaxed.cif,0.00034622476,-0.0729388829230785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Ca4Ge3_relaxed.cif,-0.4912464,Li4Ca4Ge3,4.090909090909091,2.0650575802910085
MatterGen-mp20-base,Li2TbCr5P8_relaxed.cif,-0.0008051023,-0.6953246683409362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TbCr5P8_relaxed.cif,-0.6344424,Li2TbCr5P8,4.8125,1.2358574958303243
MatterGen-mp20-base,Li3Ti_relaxed.cif,-0.00067221746,-2.129738769280048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ti_relaxed.cif,0.13776225,Li3Ti,10.0,0.0
MatterGen-mp20-base,LaH3ClO3_relaxed.cif,0.998281,-3.004446203222385,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaH3ClO3_relaxed.cif,-2.1411757,LaH3ClO3,1.0,0.0
MatterGen-mp20-base,Li4MnV4O11_relaxed.cif,0.99959993,-0.0891440010411718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4MnV4O11_relaxed.cif,-2.4273353,Li4MnV4O11,2.95,1.4309088021254186
MatterGen-mp20-base,Li2Ti3(RhO4)2_relaxed.cif,0.0015389323,-1.5583985418699218,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ti3(RhO4)2_relaxed.cif,-2.4680593,Li2Ti3(RhO4)2,3.8,0.9092121131323906
MatterGen-mp20-base,La4NiAs9Ru_relaxed.cif,-0.0010745116,-0.0107477358858975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4NiAs9Ru_relaxed.cif,-0.940629,La4NiAs9Ru,3.533333333333333,2.4184476196289406
MatterGen-mp20-base,LaPrPbO4_relaxed.cif,1.0001454,-0.4415430092928718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPrPbO4_relaxed.cif,-3.0192683,LaPrPbO4,3.4285714285714284,1.049781318335648
MatterGen-mp20-base,Li2GdRh_relaxed.cif,-0.0023399815,-0.3514491327491996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2GdRh_relaxed.cif,-0.35160342,Li2GdRh,4.0,0.0
MatterGen-mp20-base,La3Hf2O11_relaxed.cif,0.99887943,-0.0911778947234165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Hf2O11_relaxed.cif,-3.209276,La3Hf2O11,2.625,1.79843682124227
MatterGen-mp20-base,La2Al3Ga2Au5_relaxed.cif,0.00027496368,-0.0111881653259809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Al3Ga2Au5_relaxed.cif,-0.6731813,La2Al3Ga2Au5,6.0,3.605551275463989
MatterGen-mp20-base,Li6Mn2CoO8_relaxed.cif,0.9981359,-0.0667399179991797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Mn2CoO8_relaxed.cif,-2.0043352,Li6Mn2CoO8,4.235294117647059,0.8065476000471816
MatterGen-mp20-base,Li5Mn2TeO8_relaxed.cif,0.0015731603,-0.0915452815440282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mn2TeO8_relaxed.cif,-2.0800943,Li5Mn2TeO8,3.9375,1.4347800354061246
MatterGen-mp20-base,Li2MnZn3TeS3_relaxed.cif,0.99947333,-0.8839206471608252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MnZn3TeS3_relaxed.cif,-0.96323895,Li2MnZn3TeS3,3.6,1.1135528725660044
MatterGen-mp20-base,Li3MgTlCuO6_relaxed.cif,0.0004938841,-0.1723588991370436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3MgTlCuO6_relaxed.cif,-1.7303426,Li3MgTlCuO6,3.1666666666666665,0.6871842709362768
MatterGen-mp20-base,La4Nb3O13_relaxed.cif,0.9969847,-1.1217309847534551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Nb3O13_relaxed.cif,-3.529941,La4Nb3O13,3.0,2.23606797749979
MatterGen-mp20-base,Li2CuPd_relaxed.cif,-0.0018540435,-5.184850933193003e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CuPd_relaxed.cif,-0.30701852,Li2CuPd,8.0,0.0
MatterGen-mp20-base,Li6Ge_relaxed.cif,-0.0013292432,-1.588249242207873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Ge_relaxed.cif,-0.1976453,Li6Ge,7.142857142857143,1.3552618543578767
MatterGen-mp20-base,LaHo5_relaxed.cif,-0.00071983784,-0.3341771996262738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaHo5_relaxed.cif,0.0204539,LaHo5,11.666666666666666,0.4714045207910317
MatterGen-mp20-base,La4ScSi10Ni3_relaxed.cif,-0.00037114695,-0.0479439419880886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4ScSi10Ni3_relaxed.cif,-0.7352561,La4ScSi10Ni3,4.666666666666667,3.915780041490243
MatterGen-mp20-base,LaNb6FeS12_relaxed.cif,0.0009799898,-1.5925950473965855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNb6FeS12_relaxed.cif,-1.4771813,LaNb6FeS12,4.15,1.6515144564913744
MatterGen-mp20-base,La5(SiRh2)2_relaxed.cif,0.0002944246,-0.9368673967508752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5(SiRh2)2_relaxed.cif,-0.82778907,La5(SiRh2)2,2.909090909090909,1.378704626191191
MatterGen-mp20-base,Li3V2O7_relaxed.cif,0.99921715,-1.3276127566438831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3V2O7_relaxed.cif,-2.4771016,Li3V2O7,2.25,1.3616778865306827
MatterGen-mp20-base,Li3MnCo3SbO8_relaxed.cif,0.008109387,-1.5635361354513742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3MnCo3SbO8_relaxed.cif,-1.8255802,Li3MnCo3SbO8,5.25,0.75
MatterGen-mp20-base,LaHfCuAs5_relaxed.cif,-9.414554e-05,-1.2660378874847358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaHfCuAs5_relaxed.cif,-0.45085075,LaHfCuAs5,6.5,2.7838821814150108
MatterGen-mp20-base,Li5Mn3CoO7_relaxed.cif,2.7157366e-06,-0.1135860484604219,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mn3CoO7_relaxed.cif,-1.9207084,Li5Mn3CoO7,3.75,1.346291201783626
MatterGen-mp20-base,La2Nd3EuSe12_relaxed.cif,0.61917794,-0.282676650914536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Nd3EuSe12_relaxed.cif,-1.7727312,La2Nd3EuSe12,4.722222222222222,2.8636719930799712
MatterGen-mp20-base,Li2Ge3Sb2_relaxed.cif,0.00043164194,-0.689473261843975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ge3Sb2_relaxed.cif,-0.17075947,Li2Ge3Sb2,10.285714285714286,1.2777531299998799
MatterGen-mp20-base,La3Si_relaxed.cif,-8.559227e-05,-3.4945665135415584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Si_relaxed.cif,-0.38160628,La3Si,3.0,1.224744871391589
MatterGen-mp20-base,Li2MnV(SO2)2_relaxed.cif,0.9968085,-8.14909056347875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MnV(SO2)2_relaxed.cif,-1.7536507,Li2MnV(SO2)2,2.6,1.019803902718557
MatterGen-mp20-base,Li2ZnCd2Ag_relaxed.cif,-0.0035849772,-0.7688361637260995,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2ZnCd2Ag_relaxed.cif,-0.20965284,Li2ZnCd2Ag,9.0,0.5773502691896257
MatterGen-mp20-base,LaCe2Tl_relaxed.cif,-0.00031988695,-5.7736649642067504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCe2Tl_relaxed.cif,-0.121638104,LaCe2Tl,12.0,0.0
MatterGen-mp20-base,Li3DyYN3_relaxed.cif,0.9961854,-0.1477456661661338,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3DyYN3_relaxed.cif,-1.1308004,Li3DyYN3,4.625,2.8256636388643286
MatterGen-mp20-base,Li6CoO5_relaxed.cif,0.9992025,-1.3880812055910497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6CoO5_relaxed.cif,-1.9402388,Li6CoO5,4.5,1.118033988749895
MatterGen-mp20-base,Li3SiTe3IO12_relaxed.cif,0.99838305,-0.5341330712234673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3SiTe3IO12_relaxed.cif,-1.7776078,Li3SiTe3IO12,2.2,1.077032961426901
MatterGen-mp20-base,La3Sb_relaxed.cif,-0.0003444031,-4.7789449923631215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Sb_relaxed.cif,-0.64613265,La3Sb,12.0,0.0
MatterGen-mp20-base,Li3Mn4CuO10_relaxed.cif,0.0019347928,-0.2408683121169992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn4CuO10_relaxed.cif,-1.8858075,Li3Mn4CuO10,4.055555555555555,1.0258991840344103
MatterGen-mp20-base,LaZn3Au2_relaxed.cif,-0.0008412525,-0.0591130279974267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaZn3Au2_relaxed.cif,-0.53128177,LaZn3Au2,6.833333333333333,1.0671873729054746
MatterGen-mp20-base,Li3PrGa2H8F6_relaxed.cif,1.0008949,-0.2355336192924845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3PrGa2H8F6_relaxed.cif,-1.9110745,Li3PrGa2H8F6,2.15,1.2757350822173075
MatterGen-mp20-base,Li3Fe2OF8_relaxed.cif,1.0003936,-0.1617180079801725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe2OF8_relaxed.cif,-2.713601,Li3Fe2OF8,2.642857142857143,0.7178482586514923
MatterGen-mp20-base,Li3Ti2MnS6_relaxed.cif,0.0008466244,-1.736744055517669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ti2MnS6_relaxed.cif,-1.5079107,Li3Ti2MnS6,6.0,0.0
MatterGen-mp20-base,La2In(CuGe)2_relaxed.cif,0.0001803264,-0.6872796165997692,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2In(CuGe)2_relaxed.cif,-0.5617045,La2In(CuGe)2,5.142857142857143,2.030381486221699
MatterGen-mp20-base,Li3VF8_relaxed.cif,1.0009754,-0.1128232563543736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3VF8_relaxed.cif,-2.979307,Li3VF8,2.6666666666666665,1.3743685418725535
MatterGen-mp20-base,Li3ZnO3_relaxed.cif,0.99349344,-4.665440808151562,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3ZnO3_relaxed.cif,-1.8716711,Li3ZnO3,4.0,1.0690449676496976
MatterGen-mp20-base,La4Nd2PS7O4_relaxed.cif,0.99782574,-0.0704717246259528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Nd2PS7O4_relaxed.cif,-2.811879,La4Nd2PS7O4,2.4444444444444446,1.2120791238484128
MatterGen-mp20-base,Li2CoH5ClO3_relaxed.cif,0.9991753,-0.1708149644981113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CoH5ClO3_relaxed.cif,-1.412272,Li2CoH5ClO3,1.5833333333333333,0.6400954789890506
MatterGen-mp20-base,Li2PrCd_relaxed.cif,-0.0031297095,-2.798884469710663e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2PrCd_relaxed.cif,-0.20492128,Li2PrCd,8.0,0.0
MatterGen-mp20-base,Li6VSbO8_relaxed.cif,0.99873567,-1.2194806308454924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6VSbO8_relaxed.cif,-2.2920392,Li6VSbO8,4.5625,1.7666617531378213
MatterGen-mp20-base,Li3CeIn2_relaxed.cif,-0.002157662,-0.7922818539402015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3CeIn2_relaxed.cif,-0.24601972,Li3CeIn2,8.333333333333334,4.189935029992179
MatterGen-mp20-base,Li3S2O7_relaxed.cif,0.9990386,-1.2431811019986698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3S2O7_relaxed.cif,-2.2956,Li3S2O7,2.1666666666666665,1.404358295529393
MatterGen-mp20-base,LaCu3Ag_relaxed.cif,-0.00027618557,-1.1850668907459253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCu3Ag_relaxed.cif,-0.20267873,LaCu3Ag,6.0,3.03315017762062
MatterGen-mp20-base,La2CeMg_relaxed.cif,-0.00076045096,-6.94288871061516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2CeMg_relaxed.cif,0.029114708,La2CeMg,12.0,0.0
MatterGen-mp20-base,Li6Mn3NiO9F_relaxed.cif,0.1356194,-0.1270227287356316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Mn3NiO9F_relaxed.cif,-2.0738401,Li6Mn3NiO9F,5.4,0.66332495807108
MatterGen-mp20-base,Li3VBiW2O11_relaxed.cif,0.9978188,-0.8404539881941568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3VBiW2O11_relaxed.cif,-2.1512635,Li3VBiW2O11,2.5,1.118033988749895
MatterGen-mp20-base,LaBIr5_relaxed.cif,-0.0010786504,-0.7061014625584333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaBIr5_relaxed.cif,-0.47950765,LaBIr5,3.2857142857142856,2.4327694808466287
MatterGen-mp20-base,LaPrB2HO8_relaxed.cif,0.9995581,-0.7863468839556957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPrB2HO8_relaxed.cif,-2.8016613,LaPrB2HO8,2.3846153846153846,2.370928462680375
MatterGen-mp20-base,La3SiO6_relaxed.cif,0.99879444,-8.669239900796889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3SiO6_relaxed.cif,-3.670918,La3SiO6,2.8,1.4696938456699067
MatterGen-mp20-base,LaNi3Ge_relaxed.cif,-0.00070307404,-1.505947064167214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNi3Ge_relaxed.cif,-0.53940433,LaNi3Ge,6.0,3.03315017762062
MatterGen-mp20-base,La4CuBiSO5_relaxed.cif,0.0003440976,-1.5485074468486115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4CuBiSO5_relaxed.cif,-3.0179822,La4CuBiSO5,4.916666666666667,4.112143263825109
MatterGen-mp20-base,Li3MnCo3O8_relaxed.cif,0.99975646,-1.3323548712088324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3MnCo3O8_relaxed.cif,-1.7399155,Li3MnCo3O8,4.266666666666667,1.2364824660660938
MatterGen-mp20-base,La2Ge5Pt4_relaxed.cif,-0.00035715476,-0.0728688055493324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Ge5Pt4_relaxed.cif,-0.86145663,La2Ge5Pt4,6.363636363636363,4.162008415367126
MatterGen-mp20-base,La3Ti2(S2O3)2_relaxed.cif,0.99865115,-0.6155309636030536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Ti2(S2O3)2_relaxed.cif,-2.9752853,La3Ti2(S2O3)2,1.6666666666666667,0.9428090415820634
MatterGen-mp20-base,LaMnCu4_relaxed.cif,0.00040389597,-8.995627376180462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMnCu4_relaxed.cif,-0.1267525,LaMnCu4,7.0,1.0
MatterGen-mp20-base,Li3Bi4PbO12_relaxed.cif,0.00072675943,-0.1341547738731761,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Bi4PbO12_relaxed.cif,-1.6064265,Li3Bi4PbO12,3.1,1.57797338380595
MatterGen-mp20-base,Li4ZnPH5O8_relaxed.cif,1.0012789,-0.7641934171673707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4ZnPH5O8_relaxed.cif,-2.043891,Li4ZnPH5O8,1.8421052631578947,1.0888505718724844
MatterGen-mp20-base,La7Ru3_relaxed.cif,-0.0006136708,-0.0209681019116178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7Ru3_relaxed.cif,-0.2505261,La7Ru3,2.8,1.0770329614269007
MatterGen-mp20-base,La5Co3_relaxed.cif,-0.0017297268,-0.2301187242761092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5Co3_relaxed.cif,-0.1029107,La5Co3,3.25,1.713913650100261
MatterGen-mp20-base,Li3Cu4TeO8_relaxed.cif,2.720952e-05,-1.6268480625277357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Cu4TeO8_relaxed.cif,-1.4123925,Li3Cu4TeO8,3.875,0.7806247497997998
MatterGen-mp20-base,La3As3(SO)2_relaxed.cif,0.99808276,-0.0695347709412788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3As3(SO)2_relaxed.cif,-2.1746097,La3As3(SO)2,2.05,0.864580823289529
MatterGen-mp20-base,Li3Ca3Sb2_relaxed.cif,0.99855983,-0.0287589279889059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ca3Sb2_relaxed.cif,-0.73185515,Li3Ca3Sb2,5.0,1.8708286933869707
MatterGen-mp20-base,Li5Al2H2RhO5F3_relaxed.cif,0.9999633,-0.2571591766591656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Al2H2RhO5F3_relaxed.cif,-2.4223628,Li5Al2H2RhO5F3,2.8333333333333335,1.3844373104863459
MatterGen-mp20-base,LiAg2O3_relaxed.cif,-0.00025762245,-2.157059763568074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LiAg2O3_relaxed.cif,-0.86585724,LiAg2O3,3.3333333333333335,1.3743685418725535
MatterGen-mp20-base,LaInSe2S3_relaxed.cif,0.99911666,-0.2756551527418711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaInSe2S3_relaxed.cif,-1.2871096,LaInSe2S3,2.4285714285714284,1.761261143705422
MatterGen-mp20-base,La2Fe(B2I)2_relaxed.cif,0.0014240555,-5.939627740811528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Fe(B2I)2_relaxed.cif,-0.90708447,La2Fe(B2I)2,4.0,1.4142135623730951
MatterGen-mp20-base,Li7Mn2CoO8_relaxed.cif,0.9913422,-0.045721984567911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7Mn2CoO8_relaxed.cif,-1.9781171,Li7Mn2CoO8,4.0,0.6666666666666666
MatterGen-mp20-base,Li2Dy2Se3S_relaxed.cif,0.99922645,-0.4159141747200842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Dy2Se3S_relaxed.cif,-1.9418828,Li2Dy2Se3S,5.0,1.0
MatterGen-mp20-base,Li3TiCr2CoO8_relaxed.cif,1.0001715,-1.7987439707141605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3TiCr2CoO8_relaxed.cif,-2.3983197,Li3TiCr2CoO8,4.666666666666667,1.398411797560202
MatterGen-mp20-base,La4Er3Se9O4_relaxed.cif,0.9987694,-0.187188399892966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Er3Se9O4_relaxed.cif,-2.5275555,La4Er3Se9O4,2.6,1.42828568570857
MatterGen-mp20-base,LaPr2Ni9_relaxed.cif,-0.00062342733,-1.6233687217117272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPr2Ni9_relaxed.cif,-0.24577227,LaPr2Ni9,4.833333333333333,3.0505008696205214
MatterGen-mp20-base,Li2Fe2CuO5_relaxed.cif,0.37163147,-2.773740868426403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Fe2CuO5_relaxed.cif,-1.7612976,Li2Fe2CuO5,4.6,0.66332495807108
MatterGen-mp20-base,La2OsN2_relaxed.cif,-0.0011649951,-0.8414373054077725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2OsN2_relaxed.cif,-0.88869274,La2OsN2,3.2,1.1661903789690602
MatterGen-mp20-base,Li5Co2Sn3O2_relaxed.cif,-0.00013444573,-0.5082888307516658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Co2Sn3O2_relaxed.cif,-0.93092227,Li5Co2Sn3O2,3.25,2.0866640042581523
MatterGen-mp20-base,Li3Mn2CoOF11_relaxed.cif,1.0000523,-0.1703547625576985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn2CoOF11_relaxed.cif,-2.6332638,Li3Mn2CoOF11,2.2777777777777777,1.4065543223524624
MatterGen-mp20-base,La2Cu2As2O_relaxed.cif,0.008873582,-0.025893778906826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Cu2As2O_relaxed.cif,-1.5469698,La2Cu2As2O,3.4285714285714284,0.9035079029052513
MatterGen-mp20-base,Li2SiAg_relaxed.cif,-0.00034693256,-9.658924750930081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2SiAg_relaxed.cif,-0.24446464,Li2SiAg,8.0,0.0
MatterGen-mp20-base,Li4Sn3S8_relaxed.cif,0.9992814,-2.3309351435760166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Sn3S8_relaxed.cif,-1.0915027,Li4Sn3S8,5.6,0.4898979485566356
MatterGen-mp20-base,Li3CuF4_relaxed.cif,1.0004462,-1.5464016948262749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3CuF4_relaxed.cif,-2.6493917,Li3CuF4,4.0,1.0
MatterGen-mp20-base,Li2EuSn_relaxed.cif,0.00088840723,-1.5481819723372297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2EuSn_relaxed.cif,-0.3851328,Li2EuSn,8.0,0.0
MatterGen-mp20-base,Li3V2O2F9_relaxed.cif,1.0008277,-0.5473645000769164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3V2O2F9_relaxed.cif,-2.9113703,Li3V2O2F9,2.1875,1.1301963325015703
MatterGen-mp20-base,La3Ni3O8_relaxed.cif,0.99886084,-0.7816339389861998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Ni3O8_relaxed.cif,-2.489985,La3Ni3O8,2.642857142857143,1.6303874586447609
MatterGen-mp20-base,La(GeO3)2_relaxed.cif,1.0002865,-0.1695723951998628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(GeO3)2_relaxed.cif,-2.453127,La(GeO3)2,2.3333333333333335,1.4907119849998598
MatterGen-mp20-base,Li7C2O7_relaxed.cif,0.99849296,-6.952851007246254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7C2O7_relaxed.cif,-2.0709455,Li7C2O7,2.4375,1.3678792892649556
MatterGen-mp20-base,La4Ni3Ge4_relaxed.cif,-0.0005284846,-8.262437759651496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Ni3Ge4_relaxed.cif,-0.7907717,La4Ni3Ge4,5.090909090909091,2.5745095015465993
MatterGen-mp20-base,Li2TmV5Se6_relaxed.cif,-0.00060529634,-0.3492031812368063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TmV5Se6_relaxed.cif,-0.9490396,Li2TmV5Se6,5.142857142857143,0.7423074889580902
MatterGen-mp20-base,La7S7O6_relaxed.cif,0.9979893,-0.6195984064640834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7S7O6_relaxed.cif,-2.9747686,La7S7O6,2.65,1.1521718621802912
MatterGen-mp20-base,Li5Mn2CuO8_relaxed.cif,0.9966372,-1.3001399604959507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mn2CuO8_relaxed.cif,-1.955793,Li5Mn2CuO8,4.625,0.8569568250501305
MatterGen-mp20-base,Li6Si2O7_relaxed.cif,0.997622,-0.2353069046986041,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Si2O7_relaxed.cif,-2.665794,Li6Si2O7,2.8,1.4236104336041748
MatterGen-mp20-base,LaSi2Ni3_relaxed.cif,0.00019293278,-0.4621742623908498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSi2Ni3_relaxed.cif,-0.63885957,LaSi2Ni3,4.0,1.0
MatterGen-mp20-base,Li5MnNiO8_relaxed.cif,0.9983455,-0.4189709653909641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5MnNiO8_relaxed.cif,-1.6520766,Li5MnNiO8,4.8,1.1661903789690602
MatterGen-mp20-base,La2YbTi(NO2)2_relaxed.cif,-0.00081072,-2.929952415002595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2YbTi(NO2)2_relaxed.cif,-2.8810358,La2YbTi(NO2)2,2.6,1.6852299546352716
MatterGen-mp20-base,LaNb2O7_relaxed.cif,0.99891007,-2.57813192337495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNb2O7_relaxed.cif,-3.0490642,LaNb2O7,2.0,1.0954451150103321
MatterGen-mp20-base,LaInRh3_relaxed.cif,-0.0015958212,-0.7219117776951045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaInRh3_relaxed.cif,-0.5339267,LaInRh3,5.6,2.4166091947189146
MatterGen-mp20-base,Li6Be3B2_relaxed.cif,0.0010947771,-3.018311146463137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Be3B2_relaxed.cif,0.09734142,Li6Be3B2,6.0,3.9542842128966447
MatterGen-mp20-base,Li5S3_relaxed.cif,0.99599946,-2.341201487464513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5S3_relaxed.cif,-1.5267512,Li5S3,5.0,1.3228756555322954
MatterGen-mp20-base,La2MgPb_relaxed.cif,-0.0007044636,-0.5323158900544803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2MgPb_relaxed.cif,-0.4451948,La2MgPb,8.0,0.0
MatterGen-mp20-base,La(GdAl5)2_relaxed.cif,0.00035914034,-0.6035698963321767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(GdAl5)2_relaxed.cif,-0.34614688,La(GdAl5)2,7.230769230769231,4.172323576098651
MatterGen-mp20-base,La2CuGe3_relaxed.cif,-0.00049825385,-0.0666999459454722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2CuGe3_relaxed.cif,-0.75460815,La2CuGe3,6.0,4.242640687119285
MatterGen-mp20-base,Li2Mn3OF10_relaxed.cif,0.99898887,-0.1440989608704175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn3OF10_relaxed.cif,-2.7367957,Li2Mn3OF10,2.5,1.3228756555322954
MatterGen-mp20-base,La7Sb8_relaxed.cif,-0.00032100454,-7.687611994333772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7Sb8_relaxed.cif,-1.3074863,La7Sb8,5.2,1.1075498483890767
MatterGen-mp20-base,Li3Nd2Pd3O8_relaxed.cif,0.9960747,-0.0651647824510633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Nd2Pd3O8_relaxed.cif,-2.1525202,Li3Nd2Pd3O8,3.625,1.79843682124227
MatterGen-mp20-base,LaMoWO7_relaxed.cif,0.9997157,-1.8272984187467192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMoWO7_relaxed.cif,-2.6253967,LaMoWO7,2.2,1.3266499161421599
MatterGen-mp20-base,Li3Fe2Co2O7F_relaxed.cif,1.0000098,-0.0455612393685318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe2Co2O7F_relaxed.cif,-1.892953,Li3Fe2Co2O7F,4.066666666666666,0.9285592184789414
MatterGen-mp20-base,La4Al5Pt4_relaxed.cif,-0.00035873428,-0.0388909428883403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Al5Pt4_relaxed.cif,-0.97931933,La4Al5Pt4,5.153846153846154,2.597222002482174
MatterGen-mp20-base,LaBiMoO7_relaxed.cif,0.998183,-0.8164246949238599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaBiMoO7_relaxed.cif,-2.2723494,LaBiMoO7,1.8,1.2489995996796797
MatterGen-mp20-base,Li6SmO5_relaxed.cif,0.9988347,-1.486488717406106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6SmO5_relaxed.cif,-2.3477168,Li6SmO5,3.5833333333333335,0.8620067027323833
MatterGen-mp20-base,Li5Ce3(Si3H)2_relaxed.cif,-0.00038026273,-0.062295173543917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Ce3(Si3H)2_relaxed.cif,-0.4886674,Li5Ce3(Si3H)2,6.75,3.648629879831606
MatterGen-mp20-base,La4S7_relaxed.cif,0.30875626,-0.0675865823834392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4S7_relaxed.cif,-2.3123248,La4S7,4.181818181818182,1.945539505366609
MatterGen-mp20-base,LaAl3Ni_relaxed.cif,-0.00060775876,-0.0287136782240274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaAl3Ni_relaxed.cif,-0.5820351,LaAl3Ni,5.2,5.5641710972974225
MatterGen-mp20-base,La5Ge(BCl5)2_relaxed.cif,0.003955934,-0.0851904286056201,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5Ge(BCl5)2_relaxed.cif,-2.26652,La5Ge(BCl5)2,3.4444444444444446,2.0336672464136805
MatterGen-mp20-base,LaFeO3_relaxed.cif,1.0010808,-6.127774826379997,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaFeO3_relaxed.cif,-2.8281474,LaFeO3,3.4,1.7435595774162693
MatterGen-mp20-base,LaNdCu2Ge_relaxed.cif,-0.0004885122,-2.3932240443724484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNdCu2Ge_relaxed.cif,-0.49250004,LaNdCu2Ge,6.0,4.09878030638384
MatterGen-mp20-base,LaHo2B6Ir7_relaxed.cif,-9.3735754e-05,-0.0281801334518282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaHo2B6Ir7_relaxed.cif,-0.73320985,LaHo2B6Ir7,3.75,2.436698586202241
MatterGen-mp20-base,LaCeO3_relaxed.cif,0.99788547,-2.5830529413489978,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCeO3_relaxed.cif,-3.7604165,LaCeO3,4.1,1.1357816691600546
MatterGen-mp20-base,LaSn5W_relaxed.cif,0.0008922033,-1.5396698715442927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSn5W_relaxed.cif,-0.168339,LaSn5W,5.142857142857143,3.833259389999639
MatterGen-mp20-base,Li2(VN)3_relaxed.cif,-0.0012860596,-2.111719017403057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2(VN)3_relaxed.cif,-0.89903784,Li2(VN)3,4.125,1.165922381636102
MatterGen-mp20-base,Li(NbSe2)3_relaxed.cif,0.0015162751,-1.4266146878991677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li(NbSe2)3_relaxed.cif,-1.2384495,Li(NbSe2)3,4.2,0.9797958971132713
MatterGen-mp20-base,Li4FeO3_relaxed.cif,0.99712,-1.482406627262018e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4FeO3_relaxed.cif,-1.9562997,Li4FeO3,3.5,0.8660254037844386
MatterGen-mp20-base,La4Nb3NiO12_relaxed.cif,0.9993317,-1.1287849959101577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Nb3NiO12_relaxed.cif,-3.2221262,La4Nb3NiO12,2.85,2.1971572542719833
MatterGen-mp20-base,La4Ge11Ru5_relaxed.cif,-0.00075097755,-0.0254544232822401,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Ge11Ru5_relaxed.cif,-0.5838751,La4Ge11Ru5,5.15,1.9306734576307822
MatterGen-mp20-base,Li2VCo2CuF12_relaxed.cif,1.0011399,-0.1625702419267616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2VCo2CuF12_relaxed.cif,-2.572161,Li2VCo2CuF12,2.611111111111111,1.2082535094961968
MatterGen-mp20-base,Li2NbMoO6_relaxed.cif,1.0008539,-0.5871248937074028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2NbMoO6_relaxed.cif,-2.5558076,Li2NbMoO6,2.9,1.1357816691600546
MatterGen-mp20-base,LaPrMgTlF8_relaxed.cif,1.0006552,-2.308335315166252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPrMgTlF8_relaxed.cif,-3.9219573,LaPrMgTlF8,3.5,2.0615528128088303
MatterGen-mp20-base,Li2VN2_relaxed.cif,-3.6098063e-06,-0.4195337325573671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2VN2_relaxed.cif,-0.9402007,Li2VN2,4.2,2.6381811916545836
MatterGen-mp20-base,Li5(NiN2)2_relaxed.cif,-0.0018423572,-1.304721340529342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5(NiN2)2_relaxed.cif,-0.3721859,Li5(NiN2)2,3.3636363636363638,0.7713892158398701
MatterGen-mp20-base,La(MoO4)2_relaxed.cif,0.99883044,-0.6616692740002542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(MoO4)2_relaxed.cif,-2.3984313,La(MoO4)2,2.090909090909091,1.8317674254190806
MatterGen-mp20-base,LaO2_relaxed.cif,0.0037259199,-1.1119343887879825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaO2_relaxed.cif,-3.1879938,LaO2,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Li2TiMnBi2_relaxed.cif,-0.00038422644,-0.3033658201066012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TiMnBi2_relaxed.cif,-0.15746081,Li2TiMnBi2,5.916666666666667,1.2555432644432802
MatterGen-mp20-base,Li2Ag3O5_relaxed.cif,0.9972471,-1.5373044523473398,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ag3O5_relaxed.cif,-0.9448798,Li2Ag3O5,4.0,0.0
MatterGen-mp20-base,Li2V3Cr(CuS4)2_relaxed.cif,0.000779476,-0.0142320643321721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2V3Cr(CuS4)2_relaxed.cif,-1.1440405,Li2V3Cr(CuS4)2,4.125,1.4086784586980805
MatterGen-mp20-base,La3Dy_relaxed.cif,-0.00054745376,-0.393753635828071,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Dy_relaxed.cif,0.027054936,La3Dy,12.0,0.0
MatterGen-mp20-base,Li2Cd3(OsO4)3_relaxed.cif,-0.0020332783,-0.0483860078713913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Cd3(OsO4)3_relaxed.cif,-1.6207772,Li2Cd3(OsO4)3,2.95,1.5960889699512368
MatterGen-mp20-base,LaSiRh3_relaxed.cif,-0.00035944954,-1.018222665995901e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSiRh3_relaxed.cif,-0.90599644,LaSiRh3,4.4,4.029888335921977
MatterGen-mp20-base,Li(FeO2)3_relaxed.cif,-1.0356307e-05,-0.3369693740005429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li(FeO2)3_relaxed.cif,-1.6725724,Li(FeO2)3,4.4,1.1135528725660042
MatterGen-mp20-base,Li3Ag2TeI3_relaxed.cif,0.9994222,-0.0676337984296868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ag2TeI3_relaxed.cif,-0.868852,Li3Ag2TeI3,4.666666666666667,0.6666666666666666
MatterGen-mp20-base,Li5Zn3AsP3_relaxed.cif,0.99810827,-0.013006926222886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Zn3AsP3_relaxed.cif,-0.5373392,Li5Zn3AsP3,5.0,1.8708286933869707
MatterGen-mp20-base,Li2InSe4O7_relaxed.cif,0.9987993,-0.5915886373674704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2InSe4O7_relaxed.cif,-1.4527882,Li2InSe4O7,1.9285714285714286,0.9609731462195507
MatterGen-mp20-base,Li2Er3Se5_relaxed.cif,0.99802935,-7.520352013304731e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Er3Se5_relaxed.cif,-1.9215329,Li2Er3Se5,5.95,0.21794494717703367
MatterGen-mp20-base,Li2LaGe2_relaxed.cif,-0.00092589855,-1.0978432577667645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2LaGe2_relaxed.cif,-0.6432584,Li2LaGe2,6.8,4.621688003316536
MatterGen-mp20-base,Li4YbGe3_relaxed.cif,-0.0011315793,-0.0098634600558579,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4YbGe3_relaxed.cif,-0.44178674,Li4YbGe3,6.375,1.964529205687714
MatterGen-mp20-base,Li4H5N3_relaxed.cif,1.0005016,-1.8125602585136624,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4H5N3_relaxed.cif,-0.58552915,Li4H5N3,2.25,1.479019945774904
MatterGen-mp20-base,La4CdAs5_relaxed.cif,-0.00061227754,-0.0535536712682505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4CdAs5_relaxed.cif,-1.3133895,La4CdAs5,5.0,1.6733200530681511
MatterGen-mp20-base,Li2AlCr3O10_relaxed.cif,0.9992688,-0.292569153895015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2AlCr3O10_relaxed.cif,-2.1641881,Li2AlCr3O10,2.25,1.299038105676658
MatterGen-mp20-base,Li2AgClO_relaxed.cif,0.0013010241,-0.0563628333968487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2AgClO_relaxed.cif,-1.558246,Li2AgClO,3.0,1.2649110640673518
MatterGen-mp20-base,LaZr3O8_relaxed.cif,0.998773,-0.4039684614344755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaZr3O8_relaxed.cif,-3.6489758,LaZr3O8,3.75,1.8763883748662837
MatterGen-mp20-base,Li4TlIn3_relaxed.cif,-0.0027979836,-1.1739807919139053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4TlIn3_relaxed.cif,-0.26694357,Li4TlIn3,8.0,0.0
MatterGen-mp20-base,La(GeRh)5_relaxed.cif,-0.00027354062,-0.0326938801179673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(GeRh)5_relaxed.cif,-0.7155045,La(GeRh)5,6.363636363636363,3.2550025072669375
MatterGen-mp20-base,La10MnGePd6_relaxed.cif,-0.00060403347,-0.0244349870014235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La10MnGePd6_relaxed.cif,-0.6265836,La10MnGePd6,4.333333333333333,2.185812841434
MatterGen-mp20-base,Li8H3O5_relaxed.cif,0.99953115,-3.465648549064242,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li8H3O5_relaxed.cif,-1.7749907,Li8H3O5,3.4375,1.6571341979453564
MatterGen-mp20-base,LaGa5Rh2_relaxed.cif,-0.00040755793,1.2123230612553871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGa5Rh2_relaxed.cif,-0.7027936,LaGa5Rh2,6.75,4.493050188902857
MatterGen-mp20-base,Li2VO4_relaxed.cif,0.99837685,-0.3399749640827173,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2VO4_relaxed.cif,-2.334573,Li2VO4,2.142857142857143,1.355261854357877
MatterGen-mp20-base,Li2TiO4_relaxed.cif,0.0019773357,-2.451340414314884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TiO4_relaxed.cif,-2.4111998,Li2TiO4,4.0,0.9258200997725514
MatterGen-mp20-base,LaZnSb_relaxed.cif,0.00033451244,-0.085013742257608,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaZnSb_relaxed.cif,-0.9004687,LaZnSb,5.0,1.4142135623730951
MatterGen-mp20-base,Li3VF5_relaxed.cif,1.0004832,-3.3062929239600254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3VF5_relaxed.cif,-3.027814,Li3VF5,3.2222222222222223,1.1331154474650633
MatterGen-mp20-base,LaCo3P5_relaxed.cif,-0.0006425977,-1.1213750953921036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCo3P5_relaxed.cif,-0.7767043,LaCo3P5,4.333333333333333,1.3333333333333333
MatterGen-mp20-base,La4NiGe3Pd_relaxed.cif,-0.00077522546,-5.75330499267275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4NiGe3Pd_relaxed.cif,-0.8113812,La4NiGe3Pd,4.444444444444445,2.7733297720774854
MatterGen-mp20-base,La2(PSe3)3_relaxed.cif,0.99876,-0.1117164777493843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2(PSe3)3_relaxed.cif,-1.0438471,La2(PSe3)3,2.5714285714285716,2.2901742202687716
MatterGen-mp20-base,Li2Fe3CuO6_relaxed.cif,-2.989918e-05,-0.9240192762499876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Fe3CuO6_relaxed.cif,-1.77193,Li2Fe3CuO6,5.5,1.118033988749895
MatterGen-mp20-base,LaV2ZnCrO10_relaxed.cif,0.9992868,-1.2262047392963322,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaV2ZnCrO10_relaxed.cif,-2.363344,LaV2ZnCrO10,2.2,1.2220201853215573
MatterGen-mp20-base,Li2H2I3N2O7_relaxed.cif,0.99951553,-0.5243495432395494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2H2I3N2O7_relaxed.cif,-0.98361826,Li2H2I3N2O7,1.6875,0.8454843286542927
MatterGen-mp20-base,Li4Mg5(SiGe)2_relaxed.cif,0.0004903078,-0.3239960933851909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Mg5(SiGe)2_relaxed.cif,-0.21987757,Li4Mg5(SiGe)2,5.615384615384615,2.167538892862365
MatterGen-mp20-base,La2TlIn_relaxed.cif,-0.00064015016,-4.193547719434335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2TlIn_relaxed.cif,-0.47468644,La2TlIn,8.0,0.0
MatterGen-mp20-base,LaLu3(AsPt)4_relaxed.cif,-0.0014421605,-0.0491882519148857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaLu3(AsPt)4_relaxed.cif,-1.2389727,LaLu3(AsPt)4,5.666666666666667,3.815174380753199
MatterGen-mp20-base,La3Ce(FeSi)4_relaxed.cif,0.0002335608,-1.305861232594654e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Ce(FeSi)4_relaxed.cif,-0.53918946,La3Ce(FeSi)4,4.583333333333333,2.253084305765962
MatterGen-mp20-base,Li2MgGa5_relaxed.cif,-0.0011883937,-1.2248212390132468e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MgGa5_relaxed.cif,-0.25023228,Li2MgGa5,12.0,0.0
MatterGen-mp20-base,Li2Mn3O7_relaxed.cif,0.9452981,-0.1203992980680111,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn3O7_relaxed.cif,-1.9357245,Li2Mn3O7,3.9166666666666665,1.0374916331657276
MatterGen-mp20-base,LaAlNi4P3Ru_relaxed.cif,-0.0006246753,-1.227900744593569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaAlNi4P3Ru_relaxed.cif,-0.7882874,LaAlNi4P3Ru,5.6,4.004996878900157
MatterGen-mp20-base,Li4AlFe(SiO5)2_relaxed.cif,0.99838245,-0.2740740858193577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4AlFe(SiO5)2_relaxed.cif,-2.4664197,Li4AlFe(SiO5)2,2.3333333333333335,1.1547005383792515
MatterGen-mp20-base,La3Hg(BO4)2_relaxed.cif,1.0003718,-8.59023208471424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Hg(BO4)2_relaxed.cif,-3.2293055,La3Hg(BO4)2,2.0714285714285716,1.1627728997214077
MatterGen-mp20-base,Li4Co3RuO10_relaxed.cif,0.012751676,-0.090077906953419,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Co3RuO10_relaxed.cif,-1.622033,Li4Co3RuO10,4.0,1.5634719199411433
MatterGen-mp20-base,Li5Mg2Ir5_relaxed.cif,-0.00023628771,-0.3771874462649227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mg2Ir5_relaxed.cif,-0.25160646,Li5Mg2Ir5,6.833333333333333,2.153807997220014
MatterGen-mp20-base,Li5Mo3Se8_relaxed.cif,0.6485094,-1.364580324485287e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mo3Se8_relaxed.cif,-0.91933703,Li5Mo3Se8,4.75,0.6614378277661477
MatterGen-mp20-base,Li4TaV3O8_relaxed.cif,-0.000172019,-3.072526813642073,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4TaV3O8_relaxed.cif,-2.546702,Li4TaV3O8,5.375,0.7806247497997998
MatterGen-mp20-base,LaAs2S3_relaxed.cif,0.9968841,-1.2925976006765086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaAs2S3_relaxed.cif,-1.266074,LaAs2S3,2.6666666666666665,2.4267032964268394
MatterGen-mp20-base,La3I13_relaxed.cif,0.99922085,-0.1811885342200633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3I13_relaxed.cif,-1.4191045,La3I13,2.75,1.75
MatterGen-mp20-base,La2Ga2CoSi2_relaxed.cif,0.0004054159,-0.2223480907718084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Ga2CoSi2_relaxed.cif,-0.7213023,La2Ga2CoSi2,3.857142857142857,2.4743582965269675
MatterGen-mp20-base,Li3Y2Co2O7_relaxed.cif,0.0034314394,-0.1639469372425022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Y2Co2O7_relaxed.cif,-2.4584653,Li3Y2Co2O7,3.2857142857142856,1.6225452416572208
MatterGen-mp20-base,Li2Fe5TeAs5Se2_relaxed.cif,-0.0004583113,-0.1874284439510619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Fe5TeAs5Se2_relaxed.cif,-0.27601045,Li2Fe5TeAs5Se2,4.4,1.3063945294843615
MatterGen-mp20-base,Li2Mn4Ge3_relaxed.cif,-0.00081380084,-0.0535745530124587,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn4Ge3_relaxed.cif,-0.15626313,Li2Mn4Ge3,7.555555555555555,2.793290019994785
MatterGen-mp20-base,Li2Al(CO3)2_relaxed.cif,1.0012968,-0.9158361274879332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Al(CO3)2_relaxed.cif,-2.396253,Li2Al(CO3)2,2.1818181818181817,1.4024771473219555
MatterGen-mp20-base,Li2ZrP2Br_relaxed.cif,0.004328057,-4.1853456533234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2ZrP2Br_relaxed.cif,-1.3017895,Li2ZrP2Br,6.0,0.0
MatterGen-mp20-base,Li2V2OF7_relaxed.cif,0.99898267,-0.2691919436144482,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2V2OF7_relaxed.cif,-3.0611134,Li2V2OF7,2.6666666666666665,1.1785113019775793
MatterGen-mp20-base,La2(AlCo)3_relaxed.cif,-0.0001212284,-0.0257640590135763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2(AlCo)3_relaxed.cif,-0.44459796,La2(AlCo)3,5.75,3.665719574653795
MatterGen-mp20-base,La4Ga3O13_relaxed.cif,0.99878407,-0.0887954655057906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Ga3O13_relaxed.cif,-2.6775942,La4Ga3O13,2.2,1.2489995996796797
MatterGen-mp20-base,La6Sc5Ge5O3_relaxed.cif,-0.00067836046,-0.8159490258046397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La6Sc5Ge5O3_relaxed.cif,-1.5618521,La6Sc5Ge5O3,2.8421052631578947,1.6626914735717173
MatterGen-mp20-base,Li4H6PtS2O5_relaxed.cif,0.99819505,-0.1714184296600874,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4H6PtS2O5_relaxed.cif,-1.4798853,Li4H6PtS2O5,1.9444444444444444,1.078693768830422
MatterGen-mp20-base,La2H2O5_relaxed.cif,0.9967928,-1.4072263072811242,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2H2O5_relaxed.cif,-2.6937978,La2H2O5,2.3333333333333335,2.054804667656325
MatterGen-mp20-base,La6NdGeN5Cl2O3_relaxed.cif,0.9990059,-1.738569105655902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La6NdGeN5Cl2O3_relaxed.cif,-2.3175793,La6NdGeN5Cl2O3,3.7777777777777777,2.069770667799684
MatterGen-mp20-base,La3Cu3(SeO)2_relaxed.cif,0.0006307475,-0.2327541449254135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Cu3(SeO)2_relaxed.cif,-2.0544083,La3Cu3(SeO)2,4.6,2.65329983228432
MatterGen-mp20-base,Li7VSiO9_relaxed.cif,0.9990171,-0.1948909511524857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7VSiO9_relaxed.cif,-2.3810694,Li7VSiO9,2.6666666666666665,1.5986105077709065
MatterGen-mp20-base,La4AlCu3_relaxed.cif,-0.000107094646,-0.0377301290438717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4AlCu3_relaxed.cif,-0.24841005,La4AlCu3,3.5,1.8027756377319946
MatterGen-mp20-base,LaInPb_relaxed.cif,0.0003754273,-0.9850920624701178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaInPb_relaxed.cif,-0.52150464,LaInPb,9.0,1.0
MatterGen-mp20-base,La2Sn4Rh3I_relaxed.cif,0.00058114156,-0.0292190625434121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Sn4Rh3I_relaxed.cif,-0.8104845,La2Sn4Rh3I,4.9,2.5865034312755126
MatterGen-mp20-base,Li7In(GeS4)2_relaxed.cif,0.9985981,-0.4729259584489726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7In(GeS4)2_relaxed.cif,-1.2032275,Li7In(GeS4)2,3.3333333333333335,1.4529663145135578
MatterGen-mp20-base,LaYb2WO7_relaxed.cif,0.99707067,-3.512607039352651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaYb2WO7_relaxed.cif,-3.1379323,LaYb2WO7,3.272727272727273,2.04898684901539
MatterGen-mp20-base,La2CeCo2Si_relaxed.cif,-0.0003125146,-1.2444189830005623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2CeCo2Si_relaxed.cif,-0.45904237,La2CeCo2Si,2.0,0.816496580927726
MatterGen-mp20-base,Li2V3CrPO11_relaxed.cif,0.9999672,-0.1604564636261822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2V3CrPO11_relaxed.cif,-2.5058231,Li2V3CrPO11,2.5555555555555554,1.4614384931073228
MatterGen-mp20-base,LaYbB10_relaxed.cif,-0.00046502426,-3.638739313999844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaYbB10_relaxed.cif,-0.5129987,LaYbB10,5.0,2.23606797749979
MatterGen-mp20-base,Li4VP2Br3_relaxed.cif,0.99609065,-1.0829201373306132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4VP2Br3_relaxed.cif,-1.19411,Li4VP2Br3,3.4,0.66332495807108
MatterGen-mp20-base,La2InAu_relaxed.cif,6.3702464e-07,-0.7427161306348318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2InAu_relaxed.cif,-0.62533015,La2InAu,7.5,1.118033988749895
MatterGen-mp20-base,La3(ScGe3)2_relaxed.cif,-0.0009299591,-6.124818965534386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3(ScGe3)2_relaxed.cif,-0.8339834,La3(ScGe3)2,5.2727272727272725,1.6006197146962735
MatterGen-mp20-base,Li2YGe_relaxed.cif,-0.0007585846,-2.1445284079941955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2YGe_relaxed.cif,-0.48414758,Li2YGe,8.0,0.0
MatterGen-mp20-base,La2FeCuO5_relaxed.cif,0.00018915907,-0.5272195558311648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2FeCuO5_relaxed.cif,-2.6876981,La2FeCuO5,2.888888888888889,1.286204100310025
MatterGen-mp20-base,LiAg2F3_relaxed.cif,1.0007846,-0.4127111957439054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LiAg2F3_relaxed.cif,-1.8300749,LiAg2F3,2.5,1.2583057392117916
MatterGen-mp20-base,La3SbO7_relaxed.cif,0.99847555,-0.4630644177417895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3SbO7_relaxed.cif,-3.32928,La3SbO7,1.8181818181818181,1.4658650451451907
MatterGen-mp20-base,Li3Mg2Si2HO10_relaxed.cif,1.000295,-0.0985561808346449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mg2Si2HO10_relaxed.cif,-2.441202,Li3Mg2Si2HO10,2.5,1.8027756377319946
MatterGen-mp20-base,LaNd(VN2)2_relaxed.cif,-0.0010319501,-1.1565097324697993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNd(VN2)2_relaxed.cif,-1.3848202,LaNd(VN2)2,3.5,1.4142135623730951
MatterGen-mp20-base,Li6Mn2VO9_relaxed.cif,0.99888575,-0.164826948582127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Mn2VO9_relaxed.cif,-2.0411253,Li6Mn2VO9,2.7777777777777777,1.4358719981466763
MatterGen-mp20-base,LaMg3Ga_relaxed.cif,0.000114277005,-2.0341894455911764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMg3Ga_relaxed.cif,-0.25790977,LaMg3Ga,5.2,1.7204650534085255
MatterGen-mp20-base,Li4Ni3O8_relaxed.cif,0.9980216,-2.9645964594809216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Ni3O8_relaxed.cif,-1.3322333,Li4Ni3O8,4.133333333333334,1.6679994670929073
MatterGen-mp20-base,Li3ZnSiSn_relaxed.cif,0.0009996891,-5.241035393848343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3ZnSiSn_relaxed.cif,-0.25036025,Li3ZnSiSn,6.666666666666667,2.9814239699997196
MatterGen-mp20-base,Li2Nb2BiO7_relaxed.cif,0.9971088,-0.2144231529540632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Nb2BiO7_relaxed.cif,-2.6466918,Li2Nb2BiO7,3.25,0.924211375534118
MatterGen-mp20-base,Li(TiS2)3_relaxed.cif,-0.00036854297,-1.4427975223615797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li(TiS2)3_relaxed.cif,-1.6797642,Li(TiS2)3,4.8,0.9797958971132713
MatterGen-mp20-base,LaHfN3_relaxed.cif,0.9974227,-0.1042700932173087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaHfN3_relaxed.cif,-1.3689458,LaHfN3,3.0,2.5298221281347035
MatterGen-mp20-base,Li3Co(TeO3)4_relaxed.cif,0.9986446,-0.6901857701034793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Co(TeO3)4_relaxed.cif,-1.6595612,Li3Co(TeO3)4,2.85,0.792148975887743
MatterGen-mp20-base,LaCo_relaxed.cif,-0.0024394095,-0.0394450306725318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCo_relaxed.cif,-0.1263157,LaCo,4.0,2.0
MatterGen-mp20-base,Li2LaAl_relaxed.cif,-0.0016257912,-1.161836891700158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2LaAl_relaxed.cif,-0.12009674,Li2LaAl,8.0,0.0
MatterGen-mp20-base,Li4(DySi)3_relaxed.cif,-0.0004930645,-1.0215454748222283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4(DySi)3_relaxed.cif,-0.4023773,Li4(DySi)3,8.3,3.7960505792204615
MatterGen-mp20-base,La3CoSi4GeIr_relaxed.cif,0.0004425086,-0.0983539116697283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3CoSi4GeIr_relaxed.cif,-0.8593594,La3CoSi4GeIr,5.3,3.579106033634656
MatterGen-mp20-base,Li4(PO3)3_relaxed.cif,1.0007638,-1.5921285905525095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4(PO3)3_relaxed.cif,-2.6897008,Li4(PO3)3,2.0625,1.0288798520721456
MatterGen-mp20-base,Li2Mn3Co2O9_relaxed.cif,0.9982059,-0.0777608264944339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn3Co2O9_relaxed.cif,-1.8248814,Li2Mn3Co2O9,4.1875,1.1301963325015703
MatterGen-mp20-base,Li7Ga6_relaxed.cif,-0.0033618733,-0.667625978808047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7Ga6_relaxed.cif,-0.29527277,Li7Ga6,8.0,0.0
MatterGen-mp20-base,La2Ga2H3Se2SF_relaxed.cif,0.9995755,-0.5484088336756064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Ga2H3Se2SF_relaxed.cif,-1.5805142,La2Ga2H3Se2SF,2.0,1.2060453783110545
MatterGen-mp20-base,LaCeMnO5_relaxed.cif,0.00015901774,-1.894378328822232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCeMnO5_relaxed.cif,-3.2679152,LaCeMnO5,3.75,2.222048604328897
MatterGen-mp20-base,Li3Mn2OF5_relaxed.cif,0.99936974,-2.0871955538962621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn2OF5_relaxed.cif,-2.8180232,Li3Mn2OF5,3.4545454545454546,1.6160353486028343
MatterGen-mp20-base,LaEu(NiO3)2_relaxed.cif,-0.0011343732,-2.9213794387066554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaEu(NiO3)2_relaxed.cif,-2.1488006,LaEu(NiO3)2,3.7,2.3685438564654024
MatterGen-mp20-base,La(ZnSn)2_relaxed.cif,-0.0011314638,-9.242251120690556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(ZnSn)2_relaxed.cif,-0.4503282,La(ZnSn)2,7.2,3.4292856398964493
MatterGen-mp20-base,La(InPd)2_relaxed.cif,-0.0007171333,-1.2997714664878544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(InPd)2_relaxed.cif,-0.6714052,La(InPd)2,4.5,1.5652475842498528
MatterGen-mp20-base,Li2MgV4O13_relaxed.cif,0.9998363,-0.9120271878239966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MgV4O13_relaxed.cif,-2.3038645,Li2MgV4O13,2.1,1.4106735979665885
MatterGen-mp20-base,La2MoIN2_relaxed.cif,-0.00085718185,-5.055444056564025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2MoIN2_relaxed.cif,-1.4209081,La2MoIN2,2.5,1.8929694486000912
MatterGen-mp20-base,LaMnO4_relaxed.cif,-0.000594113,-2.358462816442162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMnO4_relaxed.cif,-2.42882,LaMnO4,2.8333333333333335,2.5110865288865605
MatterGen-mp20-base,La2FeB3C4_relaxed.cif,-0.00015411898,-0.5682671814460392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2FeB3C4_relaxed.cif,-0.368686,La2FeB3C4,3.0,2.04939015319192
MatterGen-mp20-base,Li2Mn3Co3O10_relaxed.cif,0.99777544,-0.0834767825259424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn3Co3O10_relaxed.cif,-1.7664175,Li2Mn3Co3O10,4.0,0.816496580927726
MatterGen-mp20-base,La3Co2I3O_relaxed.cif,0.000782188,-0.3210442474560205,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Co2I3O_relaxed.cif,-1.5084877,La3Co2I3O,2.111111111111111,1.0999438818457405
MatterGen-mp20-base,LaCeMg5Cu2_relaxed.cif,-0.0006843768,-0.3297546158172339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCeMg5Cu2_relaxed.cif,-0.117824525,LaCeMg5Cu2,3.6666666666666665,1.7638342073763937
MatterGen-mp20-base,Li(MoS2)2_relaxed.cif,0.00085071847,-5.418904781720001,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li(MoS2)2_relaxed.cif,-1.1928098,Li(MoS2)2,5.142857142857143,1.355261854357877
MatterGen-mp20-base,Li7CoF8_relaxed.cif,0.9986973,-2.75290944575088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7CoF8_relaxed.cif,-2.9472923,Li7CoF8,5.875,0.33071891388307384
MatterGen-mp20-base,LaPd_relaxed.cif,-0.00087973475,-1.1019081118586649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPd_relaxed.cif,-0.81703293,LaPd,8.0,0.0
MatterGen-mp20-base,Li3Zn_relaxed.cif,-0.0033087805,-1.596294924055186e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Zn_relaxed.cif,-0.09843769,Li3Zn,8.0,0.0
MatterGen-mp20-base,Li3Tb2Fe3Si4_relaxed.cif,-0.00081508607,-1.460173503916132e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Tb2Fe3Si4_relaxed.cif,-0.4878904,Li3Tb2Fe3Si4,5.25,2.4537386440559095
MatterGen-mp20-base,Li2MnCo2O5_relaxed.cif,0.0020614192,-0.8842533476204807,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MnCo2O5_relaxed.cif,-1.8041317,Li2MnCo2O5,5.5,0.5
MatterGen-mp20-base,Li3MnF8_relaxed.cif,1.0001612,-3.537591434758653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3MnF8_relaxed.cif,-2.7164235,Li3MnF8,3.5,1.3228756555322954
MatterGen-mp20-base,Li3S2_relaxed.cif,0.99763024,-0.4937138413217009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3S2_relaxed.cif,-1.4041111,Li3S2,3.8,1.8867962264113207
MatterGen-mp20-base,La3Sn2_relaxed.cif,-0.0004830286,-1.8318516742604103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Sn2_relaxed.cif,-0.763373,La3Sn2,7.6,2.5768197453450252
MatterGen-mp20-base,LaP4O15_relaxed.cif,-0.00027998164,-0.1064251661593244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaP4O15_relaxed.cif,-2.2050118,LaP4O15,1.95,1.6575584454250776
MatterGen-mp20-base,Li4C3S7_relaxed.cif,1.0004588,-0.6145474176458532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4C3S7_relaxed.cif,-0.70610476,Li4C3S7,1.5,0.823754471047914
MatterGen-mp20-base,Li2CeGe3_relaxed.cif,-0.0002278313,-1.578291477414674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CeGe3_relaxed.cif,-0.5395927,Li2CeGe3,7.333333333333333,1.885618083164127
MatterGen-mp20-base,Li3Ni5O8_relaxed.cif,0.000984896,1.0877329189406645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ni5O8_relaxed.cif,-1.26291,Li3Ni5O8,5.5,0.7071067811865476
MatterGen-mp20-base,Li4CoSi2O7_relaxed.cif,0.9986408,-0.1580069713143109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4CoSi2O7_relaxed.cif,-2.580873,Li4CoSi2O7,2.357142857142857,1.2876968840942817
MatterGen-mp20-base,LiAg3SnTe4_relaxed.cif,-0.0016727671,-0.0429281893252433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LiAg3SnTe4_relaxed.cif,-0.44317663,LiAg3SnTe4,4.444444444444445,0.49690399499995325
MatterGen-mp20-base,Li2Pb3ClO4_relaxed.cif,0.9965924,-7.8601973891217085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Pb3ClO4_relaxed.cif,-1.7041765,Li2Pb3ClO4,2.6,0.9165151389911681
MatterGen-mp20-base,LaBrO_relaxed.cif,0.9970921,-0.4521565890173718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaBrO_relaxed.cif,-3.2937741,LaBrO,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Li3Fe2WO8_relaxed.cif,-0.00071276724,-5.454727483637049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe2WO8_relaxed.cif,-2.0239787,Li3Fe2WO8,4.142857142857143,0.8329931278350429
MatterGen-mp20-base,La2Si4NiC_relaxed.cif,0.00010306388,-0.1090278607692123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Si4NiC_relaxed.cif,-0.66212344,La2Si4NiC,2.875,1.7633419974582356
MatterGen-mp20-base,La2(FeTe)5_relaxed.cif,0.0006277263,-0.0524206386851501,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2(FeTe)5_relaxed.cif,-0.6515346,La2(FeTe)5,5.0,2.886751345948129
MatterGen-mp20-base,LaHoHg2_relaxed.cif,-0.0020202026,5.812880998036654e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaHoHg2_relaxed.cif,-0.48136792,LaHoHg2,8.0,0.0
MatterGen-mp20-base,La2Nd(In2Cu)2_relaxed.cif,-0.00050030276,-0.6524231924728652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Nd(In2Cu)2_relaxed.cif,-0.43207234,La2Nd(In2Cu)2,3.5555555555555554,1.4229164972072998
MatterGen-mp20-base,LaYbSbTe_relaxed.cif,0.00035379454,-0.0356341274433263,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaYbSbTe_relaxed.cif,-1.5791435,LaYbSbTe,6.0,0.0
MatterGen-mp20-base,Li2CoP2HCO11_relaxed.cif,0.9989828,-0.0930711881072603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CoP2HCO11_relaxed.cif,-2.065405,Li2CoP2HCO11,1.8888888888888888,1.3698697784375504
MatterGen-mp20-base,La3Co16O_relaxed.cif,-0.0022365302,-1.54108447308494e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Co16O_relaxed.cif,-0.11799498,La3Co16O,7.25,3.374537005279391
MatterGen-mp20-base,La2NiI2_relaxed.cif,0.0010265261,-9.370748164179962e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2NiI2_relaxed.cif,-1.1087291,La2NiI2,2.8,1.3266499161421599
MatterGen-mp20-base,LaYbTmLu3S7O_relaxed.cif,0.9995258,-0.0172538024363694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaYbTmLu3S7O_relaxed.cif,-2.6136994,LaYbTmLu3S7O,3.7857142857142856,1.97044488916196
MatterGen-mp20-base,Li4VF7_relaxed.cif,1.0012459,-2.127692593683512,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4VF7_relaxed.cif,-3.127622,Li4VF7,3.1666666666666665,1.0671873729054748
MatterGen-mp20-base,Li3La2EuO6_relaxed.cif,-0.00030571222,-0.5613168571391705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3La2EuO6_relaxed.cif,-3.0331779,Li3La2EuO6,2.8333333333333335,1.5723301886761005
MatterGen-mp20-base,Li3Sn2H3_relaxed.cif,-0.0019494072,-0.2152826944858764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Sn2H3_relaxed.cif,-0.25547358,Li3Sn2H3,4.375,3.0388114452858046
MatterGen-mp20-base,LaCeSnPt2_relaxed.cif,0.00023240596,-1.0676543856731566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCeSnPt2_relaxed.cif,-1.0579163,LaCeSnPt2,6.2,1.3266499161421599
MatterGen-mp20-base,La5Sn7_relaxed.cif,0.00016270205,-0.3456292717160449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5Sn7_relaxed.cif,-0.68933463,La5Sn7,5.833333333333333,3.6476781047065483
MatterGen-mp20-base,La2Al2Pd_relaxed.cif,0.00029151887,-0.0395830546561673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Al2Pd_relaxed.cif,-0.6368319,La2Al2Pd,4.6,3.0724582991474434
MatterGen-mp20-base,Li4Mn2SiNiO8_relaxed.cif,0.9979044,-1.5295714083783048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Mn2SiNiO8_relaxed.cif,-2.2182467,Li4Mn2SiNiO8,3.875,1.4523687548277813
MatterGen-mp20-base,LaPrGd2_relaxed.cif,-0.0006348863,-5.7023125314492736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPrGd2_relaxed.cif,0.082861304,LaPrGd2,12.0,0.0
MatterGen-mp20-base,La3Co2Si7_relaxed.cif,0.00051065534,-0.094523848572468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Co2Si7_relaxed.cif,-0.6571677,La3Co2Si7,5.666666666666667,3.009245014211298
MatterGen-mp20-base,Li2TlIn_relaxed.cif,-0.0022318885,-6.598695705594341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TlIn_relaxed.cif,-0.2539345,Li2TlIn,8.0,0.0
MatterGen-mp20-base,La7(S2O)3_relaxed.cif,0.9989872,-1.2165578969577665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7(S2O)3_relaxed.cif,-2.9916723,La7(S2O)3,3.3125,1.5699820858850588
MatterGen-mp20-base,La2Ga5Pd2_relaxed.cif,-0.00054690614,-0.0257785598932728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Ga5Pd2_relaxed.cif,-0.76026833,La2Ga5Pd2,5.666666666666667,2.1081851067789197
MatterGen-mp20-base,Li3FeNiO4_relaxed.cif,0.9992143,-0.0998296520941459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3FeNiO4_relaxed.cif,-1.7981973,Li3FeNiO4,4.222222222222222,1.0304020550550783
MatterGen-mp20-base,LaNi4As3_relaxed.cif,-0.0006855987,-0.0671211043801742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNi4As3_relaxed.cif,-0.6138729,LaNi4As3,6.75,3.6314597615834874
MatterGen-mp20-base,Li3H4Pd_relaxed.cif,0.9966179,-15.827594442407705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3H4Pd_relaxed.cif,-0.3822556,Li3H4Pd,5.5,0.8660254037844386
MatterGen-mp20-base,LaICl_relaxed.cif,1.0007826,-7.328003703438049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaICl_relaxed.cif,-2.1255927,LaICl,5.666666666666667,1.699673171197595
MatterGen-mp20-base,Li2(CoO2)3_relaxed.cif,0.9962995,-0.2048414273690582,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2(CoO2)3_relaxed.cif,-1.5657746,Li2(CoO2)3,4.363636363636363,1.0679400113155209
MatterGen-mp20-base,Li3CeMg4_relaxed.cif,-0.0019513741,-1.4917221913428638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3CeMg4_relaxed.cif,0.038339242,Li3CeMg4,8.0,0.0
MatterGen-mp20-base,La4Gd(CI)3_relaxed.cif,0.00037336722,-0.0410485674547306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Gd(CI)3_relaxed.cif,-0.8824725,La4Gd(CI)3,2.909090909090909,1.504813214295168
MatterGen-mp20-base,La2Rh_relaxed.cif,-0.001457803,-0.0135818765204366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Rh_relaxed.cif,-0.5825867,La2Rh,3.3333333333333335,1.247219128924647
MatterGen-mp20-base,LaCe(AgGe2)2_relaxed.cif,-0.00044140965,-0.028840696186652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCe(AgGe2)2_relaxed.cif,-0.5415901,LaCe(AgGe2)2,4.75,1.479019945774904
MatterGen-mp20-base,Li4Fe2CoO4F7_relaxed.cif,1.0004568,-0.128467833169081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Fe2CoO4F7_relaxed.cif,-2.3510425,Li4Fe2CoO4F7,2.7777777777777777,1.3562839573037446
MatterGen-mp20-base,LaRh_relaxed.cif,-0.0022660866,-1.3764102877604982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaRh_relaxed.cif,-0.691856,LaRh,8.0,0.0
MatterGen-mp20-base,Li2Mn5O11_relaxed.cif,0.908105,-0.0896317498577245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn5O11_relaxed.cif,-1.8271003,Li2Mn5O11,3.611111111111111,1.2533904636309419
MatterGen-mp20-base,Li7Co3O10_relaxed.cif,0.9991002,-1.756592278742929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7Co3O10_relaxed.cif,-1.7821307,Li7Co3O10,4.3,1.7349351572897473
MatterGen-mp20-base,LaClO_relaxed.cif,0.9973142,-0.8456431915024795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaClO_relaxed.cif,-3.563374,LaClO,7.0,4.242640687119285
MatterGen-mp20-base,Li2Mn2O5_relaxed.cif,0.9960892,-0.0346843211673464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn2O5_relaxed.cif,-2.0091946,Li2Mn2O5,4.055555555555555,0.9702360664762767
MatterGen-mp20-base,Li3CrPO5_relaxed.cif,0.99835324,-1.6118955470910086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3CrPO5_relaxed.cif,-2.467638,Li3CrPO5,2.3,1.2288205727444506
MatterGen-mp20-base,Li2Cu2F7_relaxed.cif,1.0009419,-1.1334468199520549,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Cu2F7_relaxed.cif,-2.264841,Li2Cu2F7,2.727272727272727,1.1354541815269814
MatterGen-mp20-base,La2Sn3Pt3Au_relaxed.cif,0.000581637,-1.5185677166758684,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Sn3Pt3Au_relaxed.cif,-0.88843536,La2Sn3Pt3Au,4.888888888888889,2.6851213274654606
MatterGen-mp20-base,Li2Mn6O2F9_relaxed.cif,1.0006413,-0.3024484691048237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn6O2F9_relaxed.cif,-2.7141075,Li2Mn6O2F9,3.1578947368421053,1.1815760168759815
MatterGen-mp20-base,La(CuO2)3_relaxed.cif,-0.0010410026,-1.1798962026550445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(CuO2)3_relaxed.cif,-1.6840223,La(CuO2)3,3.25,1.9716744153130354
MatterGen-mp20-base,Li5Mn4CoO10_relaxed.cif,0.9943141,-0.1389980695136838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mn4CoO10_relaxed.cif,-2.0433407,Li5Mn4CoO10,4.55,1.2835497652993437
MatterGen-mp20-base,La2AgAs5_relaxed.cif,-0.00032564998,-0.1771671330640609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2AgAs5_relaxed.cif,-0.79309213,La2AgAs5,4.125,2.7585095613392387
MatterGen-mp20-base,Li5V3S7_relaxed.cif,-0.000506673,-1.7121470883090115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5V3S7_relaxed.cif,-1.382158,Li5V3S7,4.666666666666667,1.2472191289246473
MatterGen-mp20-base,LaPr(CuSi)2_relaxed.cif,-0.00036028028,-8.549166403491371e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPr(CuSi)2_relaxed.cif,-0.5559579,LaPr(CuSi)2,5.5,2.140872096444188
MatterGen-mp20-base,Li2FeAs_relaxed.cif,-0.0030962229,-1.345216733384652e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2FeAs_relaxed.cif,-0.1766003,Li2FeAs,8.0,0.0
MatterGen-mp20-base,LaY(BiO3)2_relaxed.cif,0.9923942,-0.323787935500687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaY(BiO3)2_relaxed.cif,-2.7606995,LaY(BiO3)2,4.5,1.2041594578792296
MatterGen-mp20-base,La2Si3Sn_relaxed.cif,0.00091088563,-9.063875993052437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Si3Sn_relaxed.cif,-0.65712315,La2Si3Sn,4.833333333333333,3.7155828016013257
MatterGen-mp20-base,Li3Fe(CuO)4_relaxed.cif,0.9984355,-2.27941405958689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe(CuO)4_relaxed.cif,-1.2923046,Li3Fe(CuO)4,3.6666666666666665,1.247219128924647
MatterGen-mp20-base,Li3GaI6_relaxed.cif,0.9984529,-0.1149939060296764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3GaI6_relaxed.cif,-1.0638713,Li3GaI6,1.9,0.9433981132056604
MatterGen-mp20-base,La2AgSe3_relaxed.cif,0.001741536,-0.7341918325274024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2AgSe3_relaxed.cif,-1.6821785,La2AgSe3,6.0,0.0
MatterGen-mp20-base,La2Mg3RuO10_relaxed.cif,0.9978099,-1.9644396318974628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Mg3RuO10_relaxed.cif,-2.6213331,La2Mg3RuO10,3.25,1.920286436967152
MatterGen-mp20-base,Li5Cu2F9_relaxed.cif,1.0010035,-0.0591539189186918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Cu2F9_relaxed.cif,-2.6076996,Li5Cu2F9,3.375,0.7806247497997998
MatterGen-mp20-base,Li2Cu2(NiP)3_relaxed.cif,0.0006931238,-0.7789458279353672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Cu2(NiP)3_relaxed.cif,-0.46899843,Li2Cu2(NiP)3,6.3,2.3259406699226015
MatterGen-mp20-base,Li2CdSbAu_relaxed.cif,-0.0038970262,-0.0763273979622571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CdSbAu_relaxed.cif,-0.47160187,Li2CdSbAu,11.6,0.48989794855663565
MatterGen-mp20-base,Li3Fe3CuSiO8_relaxed.cif,0.0012820214,-9.188899553012792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe3CuSiO8_relaxed.cif,-2.0216894,Li3Fe3CuSiO8,3.75,1.7853571071357126
MatterGen-mp20-base,Li7PbO6F_relaxed.cif,1.000229,-0.2202385746071785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7PbO6F_relaxed.cif,-1.9632647,Li7PbO6F,3.2,1.16619037896906
MatterGen-mp20-base,LaYbZnPd_relaxed.cif,7.149577e-05,-2.5604133605072425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaYbZnPd_relaxed.cif,-0.60997283,LaYbZnPd,8.0,0.0
MatterGen-mp20-base,La3CeSi4Pd3_relaxed.cif,0.0005088076,-1.156572303816255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3CeSi4Pd3_relaxed.cif,-0.9261068,La3CeSi4Pd3,5.636363636363637,3.41847194126603
MatterGen-mp20-base,La5CdCu5_relaxed.cif,-0.00054449216,-0.0334409259846853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5CdCu5_relaxed.cif,-0.22474483,La5CdCu5,4.181818181818182,2.5160640914723724
MatterGen-mp20-base,LaSnRu2_relaxed.cif,-0.0010206364,-6.46111698094505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSnRu2_relaxed.cif,-0.2428158,LaSnRu2,8.0,0.0
MatterGen-mp20-base,LaNi3H_relaxed.cif,-0.0009794086,-2.276966433498957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNi3H_relaxed.cif,-0.41249356,LaNi3H,5.0,2.5298221281347035
MatterGen-mp20-base,La2NO_relaxed.cif,-0.0010560006,-1.330765401351402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2NO_relaxed.cif,-2.3520448,La2NO,6.0,0.0
MatterGen-mp20-base,Li3Eu2ZnSb4_relaxed.cif,-0.0018560141,-0.0454115051025399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Eu2ZnSb4_relaxed.cif,-0.8073709,Li3Eu2ZnSb4,4.4,0.7999999999999999
MatterGen-mp20-base,LaMgNi_relaxed.cif,-0.0005506128,-6.866687050992522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMgNi_relaxed.cif,-0.27581838,LaMgNi,4.333333333333333,1.247219128924647
MatterGen-mp20-base,Li5Sb2F13_relaxed.cif,1.0018373,-0.3135972826325204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Sb2F13_relaxed.cif,-2.924351,Li5Sb2F13,2.55,1.116915395184434
MatterGen-mp20-base,La4SiHI5_relaxed.cif,1.0056769,-0.0324811407955908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4SiHI5_relaxed.cif,-1.4315399,La4SiHI5,3.909090909090909,1.8807418968706546
MatterGen-mp20-base,Li2CaPb2F7_relaxed.cif,0.99967504,-0.0500696414313294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CaPb2F7_relaxed.cif,-3.1004531,Li2CaPb2F7,3.0,2.309401076758503
MatterGen-mp20-base,LaTa3Tl2CO13_relaxed.cif,0.99968433,-0.9178193412957136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTa3Tl2CO13_relaxed.cif,-2.6948807,LaTa3Tl2CO13,2.0,1.0488088481701516
MatterGen-mp20-base,LaSnRuRh_relaxed.cif,-0.0004228428,-6.372729069872676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSnRuRh_relaxed.cif,-0.45272264,LaSnRuRh,8.0,0.0
MatterGen-mp20-base,LaNdEuB7P2_relaxed.cif,-0.00088009983,-0.0846804689039547,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNdEuB7P2_relaxed.cif,-0.7092124,LaNdEuB7P2,3.5,1.7559422921421233
MatterGen-mp20-base,Li2SnAu_relaxed.cif,-0.0014173687,-0.8659583151122083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2SnAu_relaxed.cif,-0.490224,Li2SnAu,8.0,0.0
MatterGen-mp20-base,La3Ge5_relaxed.cif,-0.00066731125,-0.0296043956477924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Ge5_relaxed.cif,-0.7956437,La3Ge5,7.0,3.0413812651491097
MatterGen-mp20-base,LaScPIr2_relaxed.cif,-0.00073932856,-0.5922458791907238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaScPIr2_relaxed.cif,-1.1363024,LaScPIr2,4.4,3.006659275674582
MatterGen-mp20-base,Li4CaPr3O8_relaxed.cif,0.96370757,-0.062889539973343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4CaPr3O8_relaxed.cif,-2.9169934,Li4CaPr3O8,3.0,1.3693063937629153
MatterGen-mp20-base,LaVSb5Ru_relaxed.cif,0.0010211281,-1.0312497483176752e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaVSb5Ru_relaxed.cif,-0.5142219,LaVSb5Ru,5.0,1.7320508075688772
MatterGen-mp20-base,Li2InBiTe4_relaxed.cif,0.99996877,-0.2823247515680067,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2InBiTe4_relaxed.cif,-0.7337209,Li2InBiTe4,3.75,0.4330127018922193
MatterGen-mp20-base,Li3Mn3F14_relaxed.cif,0.9998486,-0.3093950549659591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn3F14_relaxed.cif,-2.7581432,Li3Mn3F14,2.5,1.466287829861518
MatterGen-mp20-base,La2V(OF2)2_relaxed.cif,0.99986637,-0.8263751244100013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2V(OF2)2_relaxed.cif,-3.8102431,La2V(OF2)2,3.7777777777777777,2.199887763691481
MatterGen-mp20-base,La2FeNiO6_relaxed.cif,-0.0034085475,-2.016868991272806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2FeNiO6_relaxed.cif,-2.6441429,La2FeNiO6,4.0,2.5298221281347035
MatterGen-mp20-base,La2MgZn_relaxed.cif,-0.0006188452,-7.745516542832095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2MgZn_relaxed.cif,-0.17430818,La2MgZn,8.0,0.0
MatterGen-mp20-base,La2H4NCl2O_relaxed.cif,0.9990488,-0.9306046791357372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2H4NCl2O_relaxed.cif,-1.734505,La2H4NCl2O,2.4,1.562049935181331
MatterGen-mp20-base,LaGdSi3Au_relaxed.cif,0.0009172559,-1.5858522261702022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGdSi3Au_relaxed.cif,-0.69031715,LaGdSi3Au,5.333333333333333,2.2852182001336816
MatterGen-mp20-base,Li3As2O7_relaxed.cif,1.0007564,-0.7566948012540712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3As2O7_relaxed.cif,-1.8091826,Li3As2O7,2.25,1.0103629710818451
MatterGen-mp20-base,LaCeBi2_relaxed.cif,-0.0016975775,-4.340796493020365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCeBi2_relaxed.cif,-0.81893325,LaCeBi2,10.0,1.0
MatterGen-mp20-base,Li2Ti2Fe3MoO12_relaxed.cif,1.0002692,-1.2281276803613452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ti2Fe3MoO12_relaxed.cif,-2.416734,Li2Ti2Fe3MoO12,3.4,1.3190905958272918
MatterGen-mp20-base,Li2V2CrNiO8_relaxed.cif,0.9986781,-0.1253971233835271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2V2CrNiO8_relaxed.cif,-2.2048717,Li2V2CrNiO8,3.357142857142857,1.5859716650838942
MatterGen-mp20-base,La2TbGe7_relaxed.cif,-0.00018588081,-0.041500588848635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2TbGe7_relaxed.cif,-0.6223289,La2TbGe7,6.0,2.5298221281347035
MatterGen-mp20-base,La3Si2Os3C_relaxed.cif,0.00031663477,-0.0448319481652505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Si2Os3C_relaxed.cif,-0.49058717,La3Si2Os3C,2.5555555555555554,1.5713484026367723
MatterGen-mp20-base,La2CuS4_relaxed.cif,0.37184542,-1.1207884930920011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2CuS4_relaxed.cif,-1.9990673,La2CuS4,3.5714285714285716,2.7180425129200643
MatterGen-mp20-base,La7NiSn7I_relaxed.cif,0.00052055717,-9.127608756016609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7NiSn7I_relaxed.cif,-0.8864789,La7NiSn7I,5.1875,3.225266461860167
MatterGen-mp20-base,La7Ge5Cl3_relaxed.cif,0.00074840337,-0.0093305216591557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7Ge5Cl3_relaxed.cif,-1.469133,La7Ge5Cl3,5.6,0.4898979485566356
MatterGen-mp20-base,Li2Nb3O7_relaxed.cif,4.8283488e-05,-0.1931002916710187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Nb3O7_relaxed.cif,-2.7513392,Li2Nb3O7,4.5,1.118033988749895
MatterGen-mp20-base,La3SbTe(SCl)3_relaxed.cif,0.998742,-0.1429506164912687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3SbTe(SCl)3_relaxed.cif,-2.2749546,La3SbTe(SCl)3,3.4545454545454546,1.8272501129310714
MatterGen-mp20-base,Li5V(Fe2O5)2_relaxed.cif,0.9978597,-0.1147464352657674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5V(Fe2O5)2_relaxed.cif,-2.1201153,Li5V(Fe2O5)2,4.2,1.16619037896906
MatterGen-mp20-base,Li3Fe3S8_relaxed.cif,-0.0017742626,-9.595820443497329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe3S8_relaxed.cif,-0.9267384,Li3Fe3S8,4.142857142857143,1.2453996981544782
MatterGen-mp20-base,La2AlGa6_relaxed.cif,8.4962696e-05,-0.0283083635025338,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2AlGa6_relaxed.cif,-0.55821884,La2AlGa6,6.111111111111111,3.8425814368423516
MatterGen-mp20-base,Li4Mn3OF10_relaxed.cif,1.0004463,-0.3471538903069935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Mn3OF10_relaxed.cif,-2.866036,Li4Mn3OF10,3.2222222222222223,1.314684396244359
MatterGen-mp20-base,Li2Tb3S5_relaxed.cif,0.99812996,-1.0512012611237444e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Tb3S5_relaxed.cif,-2.2052436,Li2Tb3S5,6.0,0.0
MatterGen-mp20-base,La(MnSi)2_relaxed.cif,-0.0007529631,-1.880472801920757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(MnSi)2_relaxed.cif,-0.54063725,La(MnSi)2,6.4,4.800000000000001
MatterGen-mp20-base,Li3Cr5O8_relaxed.cif,0.99863636,-0.0788138837183256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Cr5O8_relaxed.cif,-2.154677,Li3Cr5O8,4.625,0.6959705453537527
MatterGen-mp20-base,La5HO3F11_relaxed.cif,0.9990461,-3.913066750109007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5HO3F11_relaxed.cif,-4.060408,La5HO3F11,4.0,2.2135943621178655
MatterGen-mp20-base,Li5CrO6_relaxed.cif,0.9976218,-0.3423664131723528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5CrO6_relaxed.cif,-2.0048969,Li5CrO6,3.8333333333333335,1.6749792701868151
MatterGen-mp20-base,Li4MnCu2SbS6_relaxed.cif,0.31731945,-2.6478751582794007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4MnCu2SbS6_relaxed.cif,-0.9892608,Li4MnCu2SbS6,4.5,1.2392393980641052
MatterGen-mp20-base,Li5CuO4_relaxed.cif,0.00025358424,-0.0692346128167916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5CuO4_relaxed.cif,-1.8618785,Li5CuO4,4.8,0.9797958971132713
MatterGen-mp20-base,Li5Sn8Au7_relaxed.cif,0.00034198165,-0.8608018611784948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Sn8Au7_relaxed.cif,-0.38078028,Li5Sn8Au7,5.2,2.1587033144922905
MatterGen-mp20-base,LaZnGa3_relaxed.cif,-0.0009909533,-7.036094266715787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaZnGa3_relaxed.cif,-0.5119997,LaZnGa3,6.8,4.621688003316537
MatterGen-mp20-base,Li6CoRuCl12_relaxed.cif,1.0003287,-0.0297661858756184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6CoRuCl12_relaxed.cif,-1.6576403,Li6CoRuCl12,3.25,1.3738631664034087
MatterGen-mp20-base,LaGeO3_relaxed.cif,0.9982208,-8.430175538821441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGeO3_relaxed.cif,-2.9346268,LaGeO3,2.2,1.469693845669907
MatterGen-mp20-base,Li3SnS4_relaxed.cif,0.9979799,-0.2216427666199542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3SnS4_relaxed.cif,-1.1924171,Li3SnS4,4.0,0.0
MatterGen-mp20-base,Li2MgAl_relaxed.cif,-0.001618769,-1.5069719336343738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MgAl_relaxed.cif,-0.06321694,Li2MgAl,8.0,0.0
MatterGen-mp20-base,La3PrBi4_relaxed.cif,-0.0017192215,-0.0288308451818578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3PrBi4_relaxed.cif,-0.82053816,La3PrBi4,8.5,1.6583123951777
MatterGen-mp20-base,LaNdNbBiO8_relaxed.cif,0.9986174,-1.9469910790525045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNdNbBiO8_relaxed.cif,-2.7905767,LaNdNbBiO8,3.5833333333333335,1.8911342863183693
MatterGen-mp20-base,LaHo3_relaxed.cif,-0.00057241693,-0.4067956188738224,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaHo3_relaxed.cif,0.016795874,LaHo3,12.0,0.0
MatterGen-mp20-base,La2CoNiO8_relaxed.cif,-0.0011204928,-5.997312454898623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2CoNiO8_relaxed.cif,-2.076473,La2CoNiO8,2.75,1.963203164898291
MatterGen-mp20-base,Li7Co2(CuO4)2_relaxed.cif,0.0008760765,-0.0727763226849954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li7Co2(CuO4)2_relaxed.cif,-1.6359904,Li7Co2(CuO4)2,4.0,0.9733285267845752
MatterGen-mp20-base,LaRh2F7_relaxed.cif,0.99838483,-0.9549133889699536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaRh2F7_relaxed.cif,-2.6855545,LaRh2F7,2.6,1.4966629547095764
MatterGen-mp20-base,Li3Nb2O6_relaxed.cif,0.9988164,-3.020328863704165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Nb2O6_relaxed.cif,-2.6072469,Li3Nb2O6,2.3636363636363638,1.2984415324623364
MatterGen-mp20-base,LaAs3Pd5_relaxed.cif,0.00017778575,-0.0360630076085606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaAs3Pd5_relaxed.cif,-0.62048644,LaAs3Pd5,6.222222222222222,4.130584510098024
MatterGen-mp20-base,LaSi2Pt3_relaxed.cif,-0.00031342357,-0.1030722999140415,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSi2Pt3_relaxed.cif,-1.0893298,LaSi2Pt3,5.666666666666667,2.9814239699997196
MatterGen-mp20-base,Li2BeSb_relaxed.cif,0.99924076,-1.1114768749817667,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2BeSb_relaxed.cif,-0.2756533,Li2BeSb,12.0,0.0
MatterGen-mp20-base,LaNi2Sn2H_relaxed.cif,7.2244555e-05,-4.233272380844184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNi2Sn2H_relaxed.cif,-0.5253522,LaNi2Sn2H,2.5,1.707825127659933
MatterGen-mp20-base,LaYbIr2_relaxed.cif,-0.000813961,-0.91611622361806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaYbIr2_relaxed.cif,-0.5797823,LaYbIr2,8.0,0.0
MatterGen-mp20-base,Li4CoNi(PO4)2_relaxed.cif,0.99909306,-0.1455778408424428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4CoNi(PO4)2_relaxed.cif,-2.1566405,Li4CoNi(PO4)2,2.375,1.3635890143294642
MatterGen-mp20-base,La3GaRh2_relaxed.cif,-0.0005342439,-0.0473213685596673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3GaRh2_relaxed.cif,-0.722947,La3GaRh2,4.333333333333333,2.321398046197353
MatterGen-mp20-base,La2B2Rh(N2Cl)2_relaxed.cif,0.9997598,-0.2829643320295713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2B2Rh(N2Cl)2_relaxed.cif,-1.5814937,La2B2Rh(N2Cl)2,2.0,1.4770978917519928
MatterGen-mp20-base,LaCoC_relaxed.cif,-0.0013272129,-2.470270566338592e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCoC_relaxed.cif,-0.20012155,LaCoC,2.6666666666666665,0.9428090415820635
MatterGen-mp20-base,Li4FeSi3O10_relaxed.cif,0.99868345,-0.0864358386360131,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4FeSi3O10_relaxed.cif,-2.6798966,Li4FeSi3O10,2.2222222222222223,1.2717247935843996
MatterGen-mp20-base,LaBCl2_relaxed.cif,0.0006332956,-1.2841693182061231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaBCl2_relaxed.cif,-1.3989115,LaBCl2,6.0,2.0
MatterGen-mp20-base,LaNb2Br2O11_relaxed.cif,0.999681,-0.7286132049064904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNb2Br2O11_relaxed.cif,-1.9975865,LaNb2Br2O11,1.75,1.0897247358851685
MatterGen-mp20-base,Li2CdCl2_relaxed.cif,0.9982799,-1.7588066781904634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CdCl2_relaxed.cif,-1.5659755,Li2CdCl2,3.8,1.6
MatterGen-mp20-base,La2ZnIn_relaxed.cif,-0.0007782914,-5.187009572198317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2ZnIn_relaxed.cif,-0.4099017,La2ZnIn,8.0,0.0
MatterGen-mp20-base,Li5TiCoGe9_relaxed.cif,6.124005e-05,-0.0284038634419699,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5TiCoGe9_relaxed.cif,-0.26933828,Li5TiCoGe9,8.1875,1.8445443204217133
MatterGen-mp20-base,LaGd2Ga4S9_relaxed.cif,1.0004101,-0.116696624623206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGd2Ga4S9_relaxed.cif,-1.6888247,LaGd2Ga4S9,3.0,1.8027756377319946
MatterGen-mp20-base,Li2TaN3_relaxed.cif,0.99967825,-2.497070672360713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TaN3_relaxed.cif,-1.0197712,Li2TaN3,4.666666666666667,1.4907119849998598
MatterGen-mp20-base,La3(NO)2_relaxed.cif,0.99831796,-0.7272391829246851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3(NO)2_relaxed.cif,-2.5646515,La3(NO)2,3.4285714285714284,0.9035079029052513
MatterGen-mp20-base,Li3ErTm3Br11_relaxed.cif,-0.0028831288,-0.0261340632194168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3ErTm3Br11_relaxed.cif,-1.5726346,Li3ErTm3Br11,3.6666666666666665,1.5275252316519468
MatterGen-mp20-base,LaYTa2Nb2O14_relaxed.cif,1.0003216,-1.1255057415297476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaYTa2Nb2O14_relaxed.cif,-3.2405486,LaYTa2Nb2O14,2.0,1.3038404810405297
MatterGen-mp20-base,La3ZnSb4_relaxed.cif,-0.0008863658,-0.0130019666828994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3ZnSb4_relaxed.cif,-1.0601672,La3ZnSb4,6.25,2.537222891273055
MatterGen-mp20-base,La5(Ru2C)2_relaxed.cif,-0.001038216,-0.5212089225897516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5(Ru2C)2_relaxed.cif,-0.27474943,La5(Ru2C)2,2.272727272727273,1.3545149477955762
MatterGen-mp20-base,LaFe2WO8_relaxed.cif,0.99942756,-1.2055340054001786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaFe2WO8_relaxed.cif,-2.2265878,LaFe2WO8,2.1666666666666665,1.51840559652405
MatterGen-mp20-base,Li11As5_relaxed.cif,0.9946594,-9.629250377219801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li11As5_relaxed.cif,-0.6197195,Li11As5,5.75,2.1065374432940898
MatterGen-mp20-base,Li2CdNi_relaxed.cif,-0.000476636,-2.097722558416695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CdNi_relaxed.cif,-0.11016017,Li2CdNi,7.0,2.1213203435596424
MatterGen-mp20-base,Li3Ca3YF13_relaxed.cif,1.000366,-5.543573244658689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ca3YF13_relaxed.cif,-3.7842321,Li3Ca3YF13,3.05,1.8020821290940099
MatterGen-mp20-base,Li2GaSn_relaxed.cif,8.005649e-05,-0.1600607907472763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2GaSn_relaxed.cif,-0.3161621,Li2GaSn,8.0,0.0
MatterGen-mp20-base,Li3YCN_relaxed.cif,0.017237326,-0.1598729517201954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3YCN_relaxed.cif,-0.30785728,Li3YCN,5.833333333333333,2.4094720491334938
MatterGen-mp20-base,LaCe2BiO8_relaxed.cif,0.0017830357,-4.343921952800153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCe2BiO8_relaxed.cif,-3.120266,LaCe2BiO8,4.583333333333333,1.70579079087156
MatterGen-mp20-base,Li2TmCo4Ir5_relaxed.cif,-0.0007522628,-0.0603502331581435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TmCo4Ir5_relaxed.cif,-0.2402975,Li2TmCo4Ir5,7.083333333333333,3.3530665897884515
MatterGen-mp20-base,Li2CuGeSe3S_relaxed.cif,0.99646044,-0.0393615424781986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CuGeSe3S_relaxed.cif,-0.9983629,Li2CuGeSe3S,4.0,0.0
MatterGen-mp20-base,Li2LuHf_relaxed.cif,-0.0028993562,-7.511018591414891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2LuHf_relaxed.cif,0.5296819,Li2LuHf,8.0,0.0
MatterGen-mp20-base,La2Si2PdRh_relaxed.cif,0.00039142743,-0.1217865076905486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Si2PdRh_relaxed.cif,-0.9719844,La2Si2PdRh,5.666666666666667,4.496912521077347
MatterGen-mp20-base,La3(ZnNi2)2_relaxed.cif,-0.0003482774,-0.051060914584602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3(ZnNi2)2_relaxed.cif,-0.3737027,La3(ZnNi2)2,4.222222222222222,2.249828525701843
MatterGen-mp20-base,La2YbCo9_relaxed.cif,-0.0024364814,-0.5599084791311665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2YbCo9_relaxed.cif,-0.0036261976,La2YbCo9,5.583333333333333,3.2264101137676566
MatterGen-mp20-base,Li3V5O10_relaxed.cif,0.9985508,-0.122622220472514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3V5O10_relaxed.cif,-2.4609916,Li3V5O10,3.5,1.3437096247164249
MatterGen-mp20-base,Li2Mn2O5F3_relaxed.cif,0.06759785,-0.1994306101622984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn2O5F3_relaxed.cif,-2.0225692,Li2Mn2O5F3,2.9166666666666665,1.3819269959814164
MatterGen-mp20-base,Li3Fe5(O4F)2_relaxed.cif,0.9990666,-1.0431528690973866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe5(O4F)2_relaxed.cif,-2.051387,Li3Fe5(O4F)2,3.8333333333333335,0.8975274678557507
MatterGen-mp20-base,Li6MnSiCl8_relaxed.cif,0.9992578,-1.4944214260383164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6MnSiCl8_relaxed.cif,-1.7504896,Li6MnSiCl8,5.0,0.3535533905932738
MatterGen-mp20-base,Li3Fe2(WO5)2_relaxed.cif,0.99803627,-6.768724009460289,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe2(WO5)2_relaxed.cif,-2.120066,Li3Fe2(WO5)2,3.3529411764705883,1.2806788857104259
MatterGen-mp20-base,La2YbAsPd6_relaxed.cif,-0.00030908734,-0.174356931569151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2YbAsPd6_relaxed.cif,-0.91918564,La2YbAsPd6,6.0,3.521363372331802
MatterGen-mp20-base,Li5Mn2F11_relaxed.cif,0.9992213,-0.1270549190326881,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mn2F11_relaxed.cif,-2.9382699,Li5Mn2F11,2.611111111111111,0.9509579315902049
MatterGen-mp20-base,LaMgSi3Sn_relaxed.cif,-0.00063446164,-0.143208576856186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMgSi3Sn_relaxed.cif,-0.35598075,LaMgSi3Sn,4.333333333333333,2.8087165910587863
MatterGen-mp20-base,Li2Y2S2NF_relaxed.cif,1.0000265,-1.5859887763910057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Y2S2NF_relaxed.cif,-2.2955258,Li2Y2S2NF,3.0,1.224744871391589
MatterGen-mp20-base,La4ZnSb5_relaxed.cif,-0.0007189736,-0.0664768060936448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4ZnSb5_relaxed.cif,-1.1482608,La4ZnSb5,4.3,2.4919871588754225
MatterGen-mp20-base,La3MgGa8_relaxed.cif,-0.000101383775,-0.1363681317700434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3MgGa8_relaxed.cif,-0.58437634,La3MgGa8,6.333333333333333,4.496912521077347
MatterGen-mp20-base,Li4MnCo3BiO11_relaxed.cif,1.0010183,-0.0937501933370105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4MnCo3BiO11_relaxed.cif,-1.6826993,Li4MnCo3BiO11,3.65,1.0136567466356645
MatterGen-mp20-base,La2Se2IO2_relaxed.cif,0.9985249,-2.328770325389924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Se2IO2_relaxed.cif,-2.6601925,La2Se2IO2,3.7142857142857144,2.1852940772540506
MatterGen-mp20-base,LaPPd_relaxed.cif,-9.076297e-05,-1.1826697499859185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPPd_relaxed.cif,-1.2641492,LaPPd,6.0,4.242640687119285
MatterGen-mp20-base,La2TeCN2_relaxed.cif,0.9993968,-0.0199196190665805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2TeCN2_relaxed.cif,-1.3856815,La2TeCN2,2.6666666666666665,1.7950549357115015
MatterGen-mp20-base,Li2ErIr_relaxed.cif,-0.002091594,-0.7363222037657309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2ErIr_relaxed.cif,-0.4086892,Li2ErIr,12.0,0.0
MatterGen-mp20-base,Li2P2H4SO11_relaxed.cif,1.0008118,-1.8134958927811824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2P2H4SO11_relaxed.cif,-2.1555762,Li2P2H4SO11,1.85,1.0136567466356645
MatterGen-mp20-base,LaNd2YO8_relaxed.cif,0.9985155,-1.7763246571149465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNd2YO8_relaxed.cif,-3.0701272,LaNd2YO8,3.6666666666666665,1.5456030825826175
MatterGen-mp20-base,La2(As2Rh)3_relaxed.cif,-0.0007956326,-4.9988298447712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2(As2Rh)3_relaxed.cif,-0.8527708,La2(As2Rh)3,5.818181818181818,4.108044919161819
MatterGen-mp20-base,La2TePd3Cl3O7_relaxed.cif,0.9995562,-0.0705760743465399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2TePd3Cl3O7_relaxed.cif,-1.9980497,La2TePd3Cl3O7,2.5625,1.0588171466310885
MatterGen-mp20-base,La2HfOsF14_relaxed.cif,0.9992149,-0.2167534592345865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2HfOsF14_relaxed.cif,-3.727069,La2HfOsF14,2.3333333333333335,2.260776661041756
MatterGen-mp20-base,La3Au_relaxed.cif,-0.00036417693,-4.407740650160065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Au_relaxed.cif,-0.3763367,La3Au,4.0,2.449489742783178
MatterGen-mp20-base,LaAl4SiPt3_relaxed.cif,-0.0002501607,-0.039917001671864,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaAl4SiPt3_relaxed.cif,-1.0135607,LaAl4SiPt3,5.555555555555555,2.006163342807532
MatterGen-mp20-base,La2Mg2Ga3_relaxed.cif,0.00086710975,-0.0242619810926399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Mg2Ga3_relaxed.cif,-0.50191796,La2Mg2Ga3,5.142857142857143,1.6413036132965795
MatterGen-mp20-base,LaCuGe3_relaxed.cif,0.00042860582,-0.0292563605544328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCuGe3_relaxed.cif,-0.5218441,LaCuGe3,6.2,5.5641710972974225
MatterGen-mp20-base,La4BiClO4_relaxed.cif,0.0059690103,-1.1971388144368529,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4BiClO4_relaxed.cif,-3.2453141,La4BiClO4,4.8,2.5219040425836985
MatterGen-mp20-base,La2Si2I_relaxed.cif,0.00034166873,-1.2585494593459638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Si2I_relaxed.cif,-1.1044651,La2Si2I,4.0,1.7888543819998317
MatterGen-mp20-base,LaTbNb2O6_relaxed.cif,0.0016168021,-0.8733758967826443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTbNb2O6_relaxed.cif,-3.1397154,LaTbNb2O6,3.6,1.4966629547095767
MatterGen-mp20-base,La2CdBiO6_relaxed.cif,0.9982468,-5.630159249170555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2CdBiO6_relaxed.cif,-2.6188095,La2CdBiO6,3.7,1.7916472867168918
MatterGen-mp20-base,Li2V3F15_relaxed.cif,1.0023733,-0.5637469887307565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2V3F15_relaxed.cif,-3.0011477,Li2V3F15,2.25,1.3369741957120937
MatterGen-mp20-base,Li6Sn2S7_relaxed.cif,1.0000658,-0.2350589285658453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Sn2S7_relaxed.cif,-1.2250775,Li6Sn2S7,4.466666666666667,0.9568466729604884
MatterGen-mp20-base,LaGe5Ir2_relaxed.cif,0.0001333952,-2.687036609376681e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGe5Ir2_relaxed.cif,-0.53882813,LaGe5Ir2,5.0,3.605551275463989
MatterGen-mp20-base,La8CeBi7_relaxed.cif,-0.0017861463,-4.7847584844196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La8CeBi7_relaxed.cif,-0.8947083,La8CeBi7,7.1875,1.1301963325015703
MatterGen-mp20-base,Li3VO3_relaxed.cif,0.9987763,-1.142530370694401,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3VO3_relaxed.cif,-2.2769654,Li3VO3,3.857142857142857,1.4568627181693672
MatterGen-mp20-base,Li2Fe3Si2O9_relaxed.cif,0.9992,-0.3323511502323089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Fe3Si2O9_relaxed.cif,-2.405988,Li2Fe3Si2O9,2.0625,1.248436522214886
MatterGen-mp20-base,Li6CoN4_relaxed.cif,0.99944484,-0.1468258727572938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6CoN4_relaxed.cif,-0.42343372,Li6CoN4,3.1818181818181817,1.5850541612875175
MatterGen-mp20-base,La2Si_relaxed.cif,-0.00044761598,-7.751383889383817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Si_relaxed.cif,-0.500204,La2Si,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Li4H8N3O_relaxed.cif,1.0003803,-0.3593026975632509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4H8N3O_relaxed.cif,-0.8587048,Li4H8N3O,2.3125,1.8614090764794289
MatterGen-mp20-base,LaCe3Hg5_relaxed.cif,-0.0019389577,-0.5462504047939567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCe3Hg5_relaxed.cif,-0.3878197,LaCe3Hg5,4.333333333333333,2.8284271247461903
MatterGen-mp20-base,Li5Se3_relaxed.cif,0.9946742,-3.1067338045728934,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Se3_relaxed.cif,-1.2094861,Li5Se3,6.5,1.4142135623730951
MatterGen-mp20-base,Li2Cd(CO3)2_relaxed.cif,0.99726355,-0.8116916217889907,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Cd(CO3)2_relaxed.cif,-1.9892535,Li2Cd(CO3)2,2.1818181818181817,1.4024771473219555
MatterGen-mp20-base,Li3Zn3Si2O9_relaxed.cif,0.9979037,-0.2132408199463556,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Zn3Si2O9_relaxed.cif,-2.4497018,Li3Zn3Si2O9,2.3529411764705883,1.3258150199511347
MatterGen-mp20-base,La3Mg3O8_relaxed.cif,0.99955463,-0.0370067784492427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Mg3O8_relaxed.cif,-3.293256,La3Mg3O8,3.0714285714285716,1.222660197758835
MatterGen-mp20-base,La3C7_relaxed.cif,0.00028724968,-1.1119970819242833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3C7_relaxed.cif,-0.14366506,La3C7,2.6,2.374868417407584
MatterGen-mp20-base,La7Gd2Sn9_relaxed.cif,0.00047599897,-0.0220758821545064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7Gd2Sn9_relaxed.cif,-0.7611035,La7Gd2Sn9,5.666666666666667,1.8856180831641267
MatterGen-mp20-base,Li6B2S7_relaxed.cif,0.99842036,-0.2319658222423886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6B2S7_relaxed.cif,-1.2346437,Li6B2S7,2.4,1.451436070471816
MatterGen-mp20-base,Li2GaPt_relaxed.cif,-0.0027955174,-1.2416078819950788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2GaPt_relaxed.cif,-0.64512706,Li2GaPt,8.0,0.0
MatterGen-mp20-base,LaSb3S2OF4_relaxed.cif,0.9994875,-0.8857465508887628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSb3S2OF4_relaxed.cif,-2.3761613,LaSb3S2OF4,2.0,1.1281521496355325
MatterGen-mp20-base,Li4TiVO6_relaxed.cif,0.99976766,-0.1981091345673484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4TiVO6_relaxed.cif,-2.708513,Li4TiVO6,4.666666666666667,1.4907119849998598
MatterGen-mp20-base,LaCo2Si2C_relaxed.cif,0.0021001175,-1.335243715979297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCo2Si2C_relaxed.cif,-0.5944857,LaCo2Si2C,2.6666666666666665,1.3743685418725535
MatterGen-mp20-base,La4V5Sn9_relaxed.cif,5.6218356e-05,-0.8252800491406688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4V5Sn9_relaxed.cif,-0.34750396,La4V5Sn9,4.277777777777778,2.5992639033976856
MatterGen-mp20-base,Li3Sm3Ge10_relaxed.cif,-0.00015632063,-0.0602304152137431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Sm3Ge10_relaxed.cif,-0.48231965,Li3Sm3Ge10,7.75,2.436698586202241
MatterGen-mp20-base,Li4CrMoO6_relaxed.cif,0.9986054,-0.0558069136653724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4CrMoO6_relaxed.cif,-2.2198427,Li4CrMoO6,4.083333333333333,1.2555432644432805
MatterGen-mp20-base,Li3Mn2V2O8_relaxed.cif,0.9996697,-0.628870271649027,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn2V2O8_relaxed.cif,-2.2678673,Li3Mn2V2O8,3.4,1.451436070471816
MatterGen-mp20-base,LaTbI6_relaxed.cif,0.9997146,-0.2634551065142167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTbI6_relaxed.cif,-1.4292567,LaTbI6,3.5,2.0615528128088303
MatterGen-mp20-base,Li4Co3Ni3O10_relaxed.cif,0.0018142536,-1.251365593211217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Co3Ni3O10_relaxed.cif,-1.5031562,Li4Co3Ni3O10,5.1,0.8888194417315588
MatterGen-mp20-base,La6PdSe10O3_relaxed.cif,0.0036504827,-0.1137217528255411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La6PdSe10O3_relaxed.cif,-2.2288132,La6PdSe10O3,3.1,1.841195263952197
MatterGen-mp20-base,La2RhC_relaxed.cif,-0.0016232766,-3.877416189833918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2RhC_relaxed.cif,-0.36537963,La2RhC,6.0,0.0
MatterGen-mp20-base,La6SnTeI10_relaxed.cif,0.00077579543,-0.0182441904018374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La6SnTeI10_relaxed.cif,-1.6316695,La6SnTeI10,3.888888888888889,1.3286956381223776
MatterGen-mp20-base,LaLuAl3O7_relaxed.cif,0.99972045,-8.10160346662008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaLuAl3O7_relaxed.cif,-3.6027813,LaLuAl3O7,3.6666666666666665,1.8856180831641267
MatterGen-mp20-base,La2AlPd2_relaxed.cif,-0.00052687526,-0.134807531084062,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2AlPd2_relaxed.cif,-0.79799867,La2AlPd2,6.0,1.0954451150103321
MatterGen-mp20-base,La(GaCo)2_relaxed.cif,-0.00019346178,-5.79716491183726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(GaCo)2_relaxed.cif,-0.43634996,La(GaCo)2,6.4,4.800000000000001
MatterGen-mp20-base,Li3Er3Ge3O_relaxed.cif,-0.00086899847,-0.0787822687249593,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Er3Ge3O_relaxed.cif,-1.1766466,Li3Er3Ge3O,3.1,1.7578395831246945
MatterGen-mp20-base,Li2LuMgCo4_relaxed.cif,-0.0008715838,-3.0230273799204066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2LuMgCo4_relaxed.cif,0.10796547,Li2LuMgCo4,6.4375,2.80554696093293
MatterGen-mp20-base,La2CuO5_relaxed.cif,0.99692976,-1.635747682708934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2CuO5_relaxed.cif,-2.7409482,La2CuO5,3.25,2.48746859276655
MatterGen-mp20-base,Li2La2HfCu(AsO)3_relaxed.cif,1.0012875,-3.3933267060064405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2La2HfCu(AsO)3_relaxed.cif,-2.0959554,Li2La2HfCu(AsO)3,2.8333333333333335,2.3033791601808753
MatterGen-mp20-base,Li(NiO)2_relaxed.cif,-0.00039609894,-1.578031754084373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li(NiO)2_relaxed.cif,-0.9949559,Li(NiO)2,3.6,1.2000000000000002
MatterGen-mp20-base,LaYbMg2_relaxed.cif,0.00023347512,-1.306417164088058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaYbMg2_relaxed.cif,-0.09766356,LaYbMg2,8.0,0.0
MatterGen-mp20-base,Li3Cu3(NiO2)4_relaxed.cif,-0.00011579692,-0.0551779770909945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Cu3(NiO2)4_relaxed.cif,-1.2393434,Li3Cu3(NiO2)4,4.333333333333333,1.1547005383792515
MatterGen-mp20-base,Li5Mg3Ti2O8_relaxed.cif,1.0013473,-0.1873271873374106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mg3Ti2O8_relaxed.cif,-2.6449497,Li5Mg3Ti2O8,4.388888888888889,1.1613636089092707
MatterGen-mp20-base,LaFe2Ge3_relaxed.cif,-0.00033942983,-1.186671801854507e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaFe2Ge3_relaxed.cif,-0.38402706,LaFe2Ge3,5.666666666666667,2.357022603955158
MatterGen-mp20-base,Li5Ge3_relaxed.cif,-0.0006277114,-0.1225956987163364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Ge3_relaxed.cif,-0.31780675,Li5Ge3,9.75,1.0897247358851685
MatterGen-mp20-base,Li4Re3O11_relaxed.cif,0.3129342,-0.3269420255040707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Re3O11_relaxed.cif,-2.2197404,Li4Re3O11,2.5,1.3437096247164249
MatterGen-mp20-base,LaAl4Ni_relaxed.cif,-0.00037870556,-0.7953806836277026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaAl4Ni_relaxed.cif,-0.5456797,LaAl4Ni,5.666666666666667,3.0912061651652345
MatterGen-mp20-base,Li3(CoO3)2_relaxed.cif,0.0038546473,-0.0892542342110126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3(CoO3)2_relaxed.cif,-1.637447,Li3(CoO3)2,3.8181818181818183,1.6958871005616027
MatterGen-mp20-base,Li6(HO)7_relaxed.cif,1.001342,-0.2281576737223738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6(HO)7_relaxed.cif,-1.7406222,Li6(HO)7,1.85,1.3143439428094912
MatterGen-mp20-base,Li2EuGa_relaxed.cif,-0.00214855,-1.1773125941956728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2EuGa_relaxed.cif,-0.26488113,Li2EuGa,8.0,0.0
MatterGen-mp20-base,La7IO8_relaxed.cif,0.9973408,-0.4788534635788461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7IO8_relaxed.cif,-3.4872973,La7IO8,4.125,1.3169567191065923
MatterGen-mp20-base,Li5VCrO7_relaxed.cif,0.9990343,-0.1380520173983799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5VCrO7_relaxed.cif,-2.3266473,Li5VCrO7,3.5,1.6366341767699428
MatterGen-mp20-base,LaHf2N4O3_relaxed.cif,0.9974644,-2.9327015339926987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaHf2N4O3_relaxed.cif,-2.3316424,LaHf2N4O3,3.6,2.0591260281974
MatterGen-mp20-base,Li2BiRh_relaxed.cif,-0.0009297319,-1.4655712329337661e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2BiRh_relaxed.cif,-0.36292934,Li2BiRh,8.0,0.0
MatterGen-mp20-base,LaTb2EuCu3TeO11_relaxed.cif,0.0006003827,-0.1017751997564719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTb2EuCu3TeO11_relaxed.cif,-2.5182514,LaTb2EuCu3TeO11,2.8421052631578947,1.4239736061545982
MatterGen-mp20-base,LaFeO4_relaxed.cif,0.99894,-2.9493714004064526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaFeO4_relaxed.cif,-2.3829665,LaFeO4,2.3333333333333335,2.560381915956203
MatterGen-mp20-base,LaInBi3MoO12_relaxed.cif,0.9994798,-7.662191828531021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaInBi3MoO12_relaxed.cif,-1.9874469,LaInBi3MoO12,2.888888888888889,1.559518760846467
MatterGen-mp20-base,Li5Mn2PO7F3_relaxed.cif,1.000664,-0.2475805771995541,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mn2PO7F3_relaxed.cif,-2.4874523,Li5Mn2PO7F3,3.0555555555555554,1.2234841969747354
MatterGen-mp20-base,LaNd(MnN)7_relaxed.cif,-0.0016024187,-0.0740195603797098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNd(MnN)7_relaxed.cif,-0.7551265,LaNd(MnN)7,3.5,1.118033988749895
MatterGen-mp20-base,Li5TbAg6_relaxed.cif,-0.0017823055,-7.615117088883071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5TbAg6_relaxed.cif,-0.23596191,Li5TbAg6,9.333333333333334,2.4267032964268394
MatterGen-mp20-base,LaAlGe_relaxed.cif,-0.00014516339,-1.1729049629666277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaAlGe_relaxed.cif,-0.7139119,LaAlGe,6.0,4.242640687119285
MatterGen-mp20-base,La_relaxed.cif,-0.0009845942,-0.206197965780342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La_relaxed.cif,0.018663988,La,12.0,0.0
MatterGen-mp20-base,LaSiPRh2_relaxed.cif,-9.956211e-05,-0.0287892490713609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSiPRh2_relaxed.cif,-1.1699398,LaSiPRh2,6.8,4.621688003316537
MatterGen-mp20-base,LaGa3_relaxed.cif,0.00032848865,-0.1032725739273191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGa3_relaxed.cif,-0.60126716,LaGa3,6.75,2.48746859276655
MatterGen-mp20-base,Li5Mn3Cr2O8_relaxed.cif,0.99917114,-0.1151618249627983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Mn3Cr2O8_relaxed.cif,-2.0003977,Li5Mn3Cr2O8,3.888888888888889,1.0999438818457405
MatterGen-mp20-base,Li6WF13_relaxed.cif,0.9998486,-0.3351358179300885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6WF13_relaxed.cif,-2.8447454,Li6WF13,2.55,1.3219304066402284
MatterGen-mp20-base,Li4Co2CuO8_relaxed.cif,0.0010887161,-1.802927613162472e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Co2CuO8_relaxed.cif,-1.5923904,Li4Co2CuO8,4.533333333333333,1.4079141387961915
MatterGen-mp20-base,Li3SiAs2_relaxed.cif,0.9945787,-1.5500495196441786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3SiAs2_relaxed.cif,-0.49467495,Li3SiAs2,3.6666666666666665,1.9720265943665387
MatterGen-mp20-base,La2Al3Ge2_relaxed.cif,0.00029424205,-0.278224774956553,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Al3Ge2_relaxed.cif,-0.62623334,La2Al3Ge2,5.857142857142857,4.223355856884138
MatterGen-mp20-base,Li5Cr3O8_relaxed.cif,0.9975816,-1.084124940775039e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Cr3O8_relaxed.cif,-2.2610722,Li5Cr3O8,5.0,1.1726039399558574
MatterGen-mp20-base,Li3Ce3As5_relaxed.cif,-0.0014061108,-0.0585551087479758,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ce3As5_relaxed.cif,-1.0620725,Li3Ce3As5,4.363636363636363,2.384523099746182
MatterGen-mp20-base,La2HfSe4_relaxed.cif,0.009302933,-0.0385571339617722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2HfSe4_relaxed.cif,-2.0322006,La2HfSe4,4.714285714285714,1.4846149779161804
MatterGen-mp20-base,Li4Ce3Ge7_relaxed.cif,-0.00057704,-0.037549143363826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Ce3Ge7_relaxed.cif,-0.5688733,Li4Ce3Ge7,4.928571428571429,1.8308579454251854
MatterGen-mp20-base,Li3Ti(FeO2)4_relaxed.cif,0.9988681,-4.696371107005897,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ti(FeO2)4_relaxed.cif,-2.2165992,Li3Ti(FeO2)4,4.75,1.3919410907075054
MatterGen-mp20-base,Li3PbO4_relaxed.cif,0.99751556,-1.475870764770074e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3PbO4_relaxed.cif,-1.791859,Li3PbO4,4.0,1.3228756555322954
MatterGen-mp20-base,La2Sn9_relaxed.cif,0.00047444552,-0.4349983708454409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Sn9_relaxed.cif,-0.338652,La2Sn9,7.636363636363637,2.962576497600059
MatterGen-mp20-base,LaTlHg2_relaxed.cif,-0.0018196963,-5.570045328036208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTlHg2_relaxed.cif,-0.42638937,LaTlHg2,8.0,0.0
MatterGen-mp20-base,Li2V2CoPbO5F_relaxed.cif,-0.0006101616,-6.126568104440774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2V2CoPbO5F_relaxed.cif,-2.0081186,Li2V2CoPbO5F,3.0,1.632993161855452
MatterGen-mp20-base,Li2Ti3CoO6_relaxed.cif,-0.0015121028,-4.963653712012247,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ti3CoO6_relaxed.cif,-2.6419444,Li2Ti3CoO6,5.0,1.4142135623730951
MatterGen-mp20-base,LaEu2TaO7_relaxed.cif,-0.00038620457,-2.402459238621221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaEu2TaO7_relaxed.cif,-3.4371488,LaEu2TaO7,3.090909090909091,2.4291616756158887
MatterGen-mp20-base,Li2SnPS6_relaxed.cif,0.00063950196,-0.0539948566617627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2SnPS6_relaxed.cif,-0.8731767,Li2SnPS6,3.0,2.449489742783178
MatterGen-mp20-base,LaCeAl7Ni_relaxed.cif,-0.00012668595,-1.4623817933352526e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCeAl7Ni_relaxed.cif,-0.4881398,LaCeAl7Ni,6.0,5.176871642217914
MatterGen-mp20-base,Li3Mn3(CoO6)2_relaxed.cif,0.0041077957,-0.1334952011145208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn3(CoO6)2_relaxed.cif,-1.7042596,Li3Mn3(CoO6)2,4.0,1.3038404810405297
MatterGen-mp20-base,Li4Cr2FeS8_relaxed.cif,-0.0019213334,-1.7656571057735065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Cr2FeS8_relaxed.cif,-1.1267116,Li4Cr2FeS8,4.8,1.4696938456699067
MatterGen-mp20-base,LaI2O_relaxed.cif,0.9959657,-1.889748800269042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaI2O_relaxed.cif,-2.0863492,LaI2O,4.5,1.5
MatterGen-mp20-base,Li2CaYb_relaxed.cif,-0.0024931915,-7.785948085451483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2CaYb_relaxed.cif,0.016110212,Li2CaYb,8.0,0.0
MatterGen-mp20-base,La2ZnIr_relaxed.cif,-0.0002629459,-6.683738359595849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2ZnIr_relaxed.cif,-0.5064218,La2ZnIr,8.0,0.0
MatterGen-mp20-base,LaSnGePb7_relaxed.cif,-0.0013135746,-0.0066350904854462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSnGePb7_relaxed.cif,-0.17978449,LaSnGePb7,7.5,3.170173496829472
MatterGen-mp20-base,Li8CuF11_relaxed.cif,0.9998156,-0.0629766889354207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li8CuF11_relaxed.cif,-2.8430264,Li8CuF11,3.65,0.9096702699330126
MatterGen-mp20-base,LiAgHSO5_relaxed.cif,0.9996296,-1.932223813450584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LiAgHSO5_relaxed.cif,-1.5949174,LiAgHSO5,1.8888888888888888,1.286204100310025
MatterGen-mp20-base,Li4Ag3F11_relaxed.cif,0.99956775,-0.1604530062518501,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Ag3F11_relaxed.cif,-2.1915884,Li4Ag3F11,2.9444444444444446,0.8480187512485416
MatterGen-mp20-base,Li3Te2PtClO8_relaxed.cif,0.9979999,-0.0885389715364884,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Te2PtClO8_relaxed.cif,-1.6034358,Li3Te2PtClO8,2.7333333333333334,0.679869268479038
MatterGen-mp20-base,La2Zn2PPd4_relaxed.cif,-0.0005221814,-0.0417979694609664,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Zn2PPd4_relaxed.cif,-0.85556006,La2Zn2PPd4,5.111111111111111,2.960647243216495
MatterGen-mp20-base,Li2VO3_relaxed.cif,0.9992595,-2.801979328215459e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2VO3_relaxed.cif,-2.448696,Li2VO3,3.6666666666666665,1.8856180831641267
MatterGen-mp20-base,La2Co2SiW2_relaxed.cif,0.00081202015,-0.3385371891104838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Co2SiW2_relaxed.cif,-0.27151978,La2Co2SiW2,3.142857142857143,1.9587584572574415
MatterGen-mp20-base,Li2SiO3_relaxed.cif,0.998878,-0.1739840726606502,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2SiO3_relaxed.cif,-2.824174,Li2SiO3,2.3333333333333335,1.1055415967851334
MatterGen-mp20-base,LaGe2_relaxed.cif,-0.00031021237,-0.9049117756559328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGe2_relaxed.cif,-0.6980597,LaGe2,6.0,4.242640687119285
MatterGen-mp20-base,LaNi2C4N7_relaxed.cif,1.0002804,-1.0388467698795276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNi2C4N7_relaxed.cif,-0.20626083,LaNi2C4N7,1.9285714285714286,1.1627728997214075
MatterGen-mp20-base,Li5V2FeSiGeO10_relaxed.cif,0.9983747,-0.2887655798947483,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5V2FeSiGeO10_relaxed.cif,-2.3564453,Li5V2FeSiGeO10,3.25,1.8674849396983098
MatterGen-mp20-base,Li3FePO4F3_relaxed.cif,0.9990518,-0.4530725795349724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3FePO4F3_relaxed.cif,-2.7502873,Li3FePO4F3,2.9166666666666665,1.552328000849763
MatterGen-mp20-base,La3CeC7_relaxed.cif,-0.00020694733,-0.3029595570971768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3CeC7_relaxed.cif,-0.14130285,La3CeC7,2.3636363636363638,2.4962782214083603
MatterGen-mp20-base,Li2MoO4_relaxed.cif,0.99987674,-0.4832515452695948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MoO4_relaxed.cif,-2.2579176,Li2MoO4,3.142857142857143,0.8329931278350429
MatterGen-mp20-base,Li4MnCr3O8_relaxed.cif,1.000061,-2.560884198974116e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4MnCr3O8_relaxed.cif,-2.2748473,Li4MnCr3O8,5.125,0.6959705453537527
MatterGen-mp20-base,La2NiGe5_relaxed.cif,-0.0005097538,-0.0622444456672144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2NiGe5_relaxed.cif,-0.6306516,La2NiGe5,6.25,2.947456530637899
MatterGen-mp20-base,LaSb4Se_relaxed.cif,4.656613e-05,-0.5809852867420257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSb4Se_relaxed.cif,-0.735706,LaSb4Se,3.3333333333333335,0.4714045207910317
MatterGen-mp20-base,Li4H3N_relaxed.cif,0.00372589,-4.458330045064013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4H3N_relaxed.cif,-0.4490927,Li4H3N,6.0,0.0
MatterGen-mp20-base,Li3Ni5O3F7_relaxed.cif,1.0016178,-0.0066512885530555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Ni5O3F7_relaxed.cif,-2.01006,Li3Ni5O3F7,5.277777777777778,0.7307192465536614
MatterGen-mp20-base,Li3Sm(Fe2O5)2_relaxed.cif,-0.00050967187,-0.3545429080318741,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Sm(Fe2O5)2_relaxed.cif,-2.0620084,Li3Sm(Fe2O5)2,3.2777777777777777,1.445512425695299
MatterGen-mp20-base,Li3MnNb3WO11F_relaxed.cif,1.0009755,-0.472292057035131,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3MnNb3WO11F_relaxed.cif,-2.666683,Li3MnNb3WO11F,2.75,1.299038105676658
MatterGen-mp20-base,Li2As_relaxed.cif,-0.0018007457,-0.0393449886274618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2As_relaxed.cif,-0.6049697,Li2As,6.722222222222222,2.2804861946415325
MatterGen-mp20-base,La3RuO8_relaxed.cif,0.0060292594,-2.269177193629337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3RuO8_relaxed.cif,-2.8525946,La3RuO8,2.8333333333333335,1.9075871903765995
MatterGen-mp20-base,La6Zn3Cu2GeAs4PO3_relaxed.cif,0.46649057,-0.066692624991015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La6Zn3Cu2GeAs4PO3_relaxed.cif,-1.5257096,La6Zn3Cu2GeAs4PO3,2.6,1.5297058540778357
MatterGen-mp20-base,La3Zn_relaxed.cif,-0.0009601079,-0.0245319225077388,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Zn_relaxed.cif,-0.108661965,La3Zn,3.0,1.7320508075688772
MatterGen-mp20-base,LaAsAu_relaxed.cif,0.00067616627,-0.829075923379715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaAsAu_relaxed.cif,-1.0756031,LaAsAu,6.0,4.242640687119285
MatterGen-mp20-base,Li(NiO2)3_relaxed.cif,0.001384452,-0.1578580248891596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li(NiO2)3_relaxed.cif,-0.878757,Li(NiO2)3,4.4,1.1135528725660042
MatterGen-mp20-base,Li3BrN_relaxed.cif,1.0073771,-1.513390306483395e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3BrN_relaxed.cif,-0.9473834,Li3BrN,4.8,3.919183588453085
MatterGen-mp20-base,La3Ti5N7O3_relaxed.cif,0.00081605464,-0.1053587819591037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Ti5N7O3_relaxed.cif,-2.2527936,La3Ti5N7O3,2.888888888888889,1.3698697784375504
MatterGen-mp20-base,Li3Pr2Sb3_relaxed.cif,-0.00074577704,-0.0427971742906095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Pr2Sb3_relaxed.cif,-0.98827326,Li3Pr2Sb3,4.75,1.5612494995995996
MatterGen-mp20-base,Li2Ti3O7_relaxed.cif,1.0005133,-3.47815255734291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ti3O7_relaxed.cif,-3.2084284,Li2Ti3O7,3.75,0.924211375534118
MatterGen-mp20-base,Li3Tm4Ge3_relaxed.cif,-0.00020789355,-0.0474819581977233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Tm4Ge3_relaxed.cif,-0.62856305,Li3Tm4Ge3,5.5,1.3601470508735443
MatterGen-mp20-base,La4MoRuO14_relaxed.cif,0.9984282,-0.6134184256269454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4MoRuO14_relaxed.cif,-2.689024,La4MoRuO14,2.7,2.238302928559939
MatterGen-mp20-base,La8In7Cu5_relaxed.cif,-0.0006788671,-1.1964718664593414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La8In7Cu5_relaxed.cif,-0.40193605,La8In7Cu5,3.65,1.6209565077447328
MatterGen-mp20-base,LaNi5_relaxed.cif,-0.00044900924,-1.327781921489653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNi5_relaxed.cif,-0.27470154,LaNi5,7.0,1.0
MatterGen-mp20-base,LaCeCu2O5_relaxed.cif,-0.0017699748,-0.9019459262469716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCeCu2O5_relaxed.cif,-2.582212,LaCeCu2O5,2.888888888888889,1.4487116456005886
MatterGen-mp20-base,Li4OsO5_relaxed.cif,0.0032035299,-2.055008592261109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4OsO5_relaxed.cif,-2.0290272,Li4OsO5,4.5,1.466287829861518
MatterGen-mp20-base,LaErTe4_relaxed.cif,1.0005869,-0.0587817333687348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaErTe4_relaxed.cif,-1.4171422,LaErTe4,5.0,1.4142135623730951
MatterGen-mp20-base,La(SiNi)2_relaxed.cif,-0.00044226646,-1.679108061605366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(SiNi)2_relaxed.cif,-0.78914523,La(SiNi)2,6.8,4.621688003316537
MatterGen-mp20-base,LaMn2Ge3_relaxed.cif,-0.000698857,-6.62883501370831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaMn2Ge3_relaxed.cif,-0.4371612,LaMn2Ge3,6.333333333333333,2.1343747458109497
MatterGen-mp20-base,La2N3_relaxed.cif,0.017467285,-0.1511217470963312,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2N3_relaxed.cif,-1.2195119,La2N3,3.6,2.1540659228538015
MatterGen-mp20-base,Li5Co2O7_relaxed.cif,1.0039644,-0.0668241115242594,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Co2O7_relaxed.cif,-1.7615862,Li5Co2O7,3.4285714285714284,1.840585532389304
MatterGen-mp20-base,Li2MnCrCo3TeO12_relaxed.cif,0.99889255,-0.1629400771798889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MnCrCo3TeO12_relaxed.cif,-1.7075664,Li2MnCrCo3TeO12,3.8,1.3638181696985856
MatterGen-mp20-base,Li2Ca2Sb2H_relaxed.cif,0.9996972,-0.0426375929492798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ca2Sb2H_relaxed.cif,-0.9092734,Li2Ca2Sb2H,4.0,1.5118578920369088
MatterGen-mp20-base,LaCoRuN2_relaxed.cif,-0.0016888082,-0.3423978556125024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCoRuN2_relaxed.cif,-0.6545253,LaCoRuN2,3.2,0.39999999999999997
MatterGen-mp20-base,Li4Mn5NbGe2_relaxed.cif,-0.0001994893,-0.2423415691241068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Mn5NbGe2_relaxed.cif,-0.18063582,Li4Mn5NbGe2,9.333333333333334,3.7712361663282534
MatterGen-mp20-base,Li4PrO4_relaxed.cif,0.04406284,-0.964666975735177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4PrO4_relaxed.cif,-2.3755577,Li4PrO4,3.611111111111111,0.7556372504853025
MatterGen-mp20-base,Li6TiGeO7_relaxed.cif,0.99923956,-1.1433629475017562,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6TiGeO7_relaxed.cif,-2.545844,Li6TiGeO7,3.066666666666667,1.1234866364235145
MatterGen-mp20-base,La5GaSn6_relaxed.cif,0.0001501441,-0.8482564221792637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5GaSn6_relaxed.cif,-0.70342493,La5GaSn6,6.75,2.802528620133373
MatterGen-mp20-base,Li2Mn4O3F7_relaxed.cif,0.9992217,-0.0774191799913725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Mn4O3F7_relaxed.cif,-2.6245837,Li2Mn4O3F7,2.8125,1.0135796712641785
MatterGen-mp20-base,LaTb3Al4_relaxed.cif,-0.00013592094,-6.814098167040679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTb3Al4_relaxed.cif,-0.39748824,LaTb3Al4,5.0,4.06201920231798
MatterGen-mp20-base,Li2TiCuO4_relaxed.cif,0.0007493757,-1.0072476936376025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TiCuO4_relaxed.cif,-2.383471,Li2TiCuO4,4.5,0.5
MatterGen-mp20-base,Li2TbFe(BrO)3_relaxed.cif,0.9973564,-0.140527531996473,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TbFe(BrO)3_relaxed.cif,-2.1365056,Li2TbFe(BrO)3,2.2,0.8717797887081347
MatterGen-mp20-base,LaZrAg2_relaxed.cif,-0.00039172545,-0.9950259550090076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaZrAg2_relaxed.cif,-0.17694516,LaZrAg2,8.0,0.0
MatterGen-mp20-base,Li4Mn3O9_relaxed.cif,0.9996525,-0.0518842312291888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Mn3O9_relaxed.cif,-1.9329319,Li4Mn3O9,3.875,1.1110243021644486
MatterGen-mp20-base,La3Mn5O12_relaxed.cif,0.99581707,-0.0837323868971755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Mn5O12_relaxed.cif,-2.70413,La3Mn5O12,3.25,1.699264546796643
MatterGen-mp20-base,Li3Mn2V3O10_relaxed.cif,0.9987303,-0.0862802962651336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn2V3O10_relaxed.cif,-2.3251612,Li3Mn2V3O10,3.4444444444444446,1.3005222123021805
MatterGen-mp20-base,LaSnO4_relaxed.cif,0.0029793233,-2.1186565382558973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSnO4_relaxed.cif,-2.6027799,LaSnO4,2.3333333333333335,1.699673171197595
MatterGen-mp20-base,La(MnGe)2_relaxed.cif,-0.0013218112,-8.736710063032815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(MnGe)2_relaxed.cif,-0.42639303,La(MnGe)2,6.8,4.621688003316537
MatterGen-mp20-base,LaNi4N_relaxed.cif,-0.0002268739,-9.281964364697653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaNi4N_relaxed.cif,-0.37878853,LaNi4N,4.666666666666667,2.6874192494328497
MatterGen-mp20-base,Li4MnCr(PO5)2_relaxed.cif,0.9995986,-1.2929030317542245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4MnCr(PO5)2_relaxed.cif,-2.4854283,Li4MnCr(PO5)2,2.0555555555555554,1.2680791345014808
MatterGen-mp20-base,La4Zn2Si5Ge_relaxed.cif,-0.000775367,-0.052222711960034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Zn2Si5Ge_relaxed.cif,-0.6320222,La4Zn2Si5Ge,4.666666666666667,2.2484562605386733
MatterGen-mp20-base,La3Ag_relaxed.cif,-0.0003997013,-0.9859126273368276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Ag_relaxed.cif,-0.06589426,La3Ag,12.0,0.0
MatterGen-mp20-base,LaGaF6_relaxed.cif,0.9981631,-2.1728643006993136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGaF6_relaxed.cif,-3.721725,LaGaF6,3.0,3.774917217635375
MatterGen-mp20-base,Li3MnO3_relaxed.cif,0.99910724,-0.6717594118763339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3MnO3_relaxed.cif,-2.0323577,Li3MnO3,4.0,1.0690449676496976
MatterGen-mp20-base,Li5Yb2Ga5_relaxed.cif,-0.0023774505,-0.0390261353915615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Yb2Ga5_relaxed.cif,-0.4031952,Li5Yb2Ga5,6.0,2.798809270624444
MatterGen-mp20-base,La2NiRh_relaxed.cif,-0.0014313608,-1.2067973370979763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2NiRh_relaxed.cif,-0.49174744,La2NiRh,8.0,0.0
MatterGen-mp20-base,Li4Cu2H3F11_relaxed.cif,1.002012,-0.0727352007425261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Cu2H3F11_relaxed.cif,-2.3274634,Li4Cu2H3F11,2.4,1.2
MatterGen-mp20-base,La3Mg(InNi)4_relaxed.cif,-0.00043615326,-1.1446830119943256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Mg(InNi)4_relaxed.cif,-0.41273546,La3Mg(InNi)4,5.25,2.4537386440559095
MatterGen-mp20-base,Li2MgPH4O7F_relaxed.cif,1.0002055,-2.71661682109183,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MgPH4O7F_relaxed.cif,-2.154185,Li2MgPH4O7F,1.9375,1.3448396744593758
MatterGen-mp20-base,LaTl2_relaxed.cif,6.767735e-05,-6.26233957699046e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTl2_relaxed.cif,-0.36914298,LaTl2,12.0,0.0
MatterGen-mp20-base,Li(BO2)3_relaxed.cif,0.99978137,-0.6356635163055606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li(BO2)3_relaxed.cif,-2.4477947,Li(BO2)3,2.4,0.8
MatterGen-mp20-base,LaCe3GdBr_relaxed.cif,-0.0009792969,-0.0145784363074477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCe3GdBr_relaxed.cif,-0.16677757,LaCe3GdBr,11.333333333333334,1.4907119849998596
MatterGen-mp20-base,Li4DyGe3_relaxed.cif,-0.0010874048,-0.0480273037635646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4DyGe3_relaxed.cif,-0.47959363,Li4DyGe3,6.0,1.4142135623730951
MatterGen-mp20-base,Li3Mn2CoO8_relaxed.cif,0.9987632,-0.1968964911113943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn2CoO8_relaxed.cif,-1.8415592,Li3Mn2CoO8,4.142857142857143,1.4568627181693672
MatterGen-mp20-base,La3NdTl2_relaxed.cif,-0.00056598336,-4.0089186833277975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3NdTl2_relaxed.cif,-0.31241876,La3NdTl2,8.0,4.242640687119285
MatterGen-mp20-base,LaTm2BiO8_relaxed.cif,-0.0021057278,-0.0513374627630045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaTm2BiO8_relaxed.cif,-2.8473597,LaTm2BiO8,3.4166666666666665,1.8008485654145256
MatterGen-mp20-base,Li2Ca2GdYZrO8_relaxed.cif,0.9968239,-0.1493072965711163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ca2GdYZrO8_relaxed.cif,-3.3784387,Li2Ca2GdYZrO8,3.533333333333333,1.9275776393067947
MatterGen-mp20-base,La7Ni5_relaxed.cif,-0.0010526031,-0.0140896494843548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La7Ni5_relaxed.cif,-0.29304653,La7Ni5,3.5833333333333335,1.1149240133549712
MatterGen-mp20-base,LaGa5Ni4_relaxed.cif,-0.0011585727,-1.297405937665456e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaGa5Ni4_relaxed.cif,-0.50083625,LaGa5Ni4,5.8,1.7204650534085253
MatterGen-mp20-base,La2Sb3O2_relaxed.cif,0.9994756,-0.7227455953938099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Sb3O2_relaxed.cif,-2.2547665,La2Sb3O2,3.142857142857143,1.124858267715973
MatterGen-mp20-base,La2Os2CN6_relaxed.cif,0.0029549785,-4.16002992829929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Os2CN6_relaxed.cif,-0.6525535,La2Os2CN6,2.1818181818181817,1.1134044285378082
MatterGen-mp20-base,La(SiPt2)3_relaxed.cif,-4.2133033e-06,-0.120042519391307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La(SiPt2)3_relaxed.cif,-0.8707155,La(SiPt2)3,4.2,1.661324772583615
MatterGen-mp20-base,La3(CuO2)5_relaxed.cif,-0.0026363358,-0.8667125815703294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3(CuO2)5_relaxed.cif,-2.0732725,La3(CuO2)5,3.6666666666666665,1.6666666666666667
MatterGen-mp20-base,La3Ge2O9_relaxed.cif,0.99895036,-0.2392434457065155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Ge2O9_relaxed.cif,-3.0503101,La3Ge2O9,2.357142857142857,1.7569105537498348
MatterGen-mp20-base,Li2ZnNi(SnO4)2_relaxed.cif,0.9983207,-1.7386534604229097e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2ZnNi(SnO4)2_relaxed.cif,-1.8342276,Li2ZnNi(SnO4)2,4.0,1.6035674514745464
MatterGen-mp20-base,Li3La2Mg3_relaxed.cif,0.00010627508,-0.0031224224525826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3La2Mg3_relaxed.cif,-0.045625985,Li3La2Mg3,6.25,2.7271780286589284
MatterGen-mp20-base,Li2MnFeCuO4_relaxed.cif,0.99942124,-0.0593365178870441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2MnFeCuO4_relaxed.cif,-1.7372022,Li2MnFeCuO4,3.5,0.8975274678557507
MatterGen-mp20-base,La3P3Au5_relaxed.cif,0.00076981634,-0.088395586831079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3P3Au5_relaxed.cif,-0.87154627,La3P3Au5,3.4545454545454546,3.02605763219877
MatterGen-mp20-base,Li4CdAsPS7_relaxed.cif,0.9982594,-0.3750746897186469,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4CdAsPS7_relaxed.cif,-1.0668974,Li4CdAsPS7,3.0,1.3093073414159542
MatterGen-mp20-base,La2Sb2Au3_relaxed.cif,-0.00022634864,-0.404663036267768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Sb2Au3_relaxed.cif,-0.8672261,La2Sb2Au3,7.142857142857143,2.166535841157586
MatterGen-mp20-base,La4Pr2Cu3Ge7Cl2_relaxed.cif,-5.9504062e-05,-0.5871555749702106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La4Pr2Cu3Ge7Cl2_relaxed.cif,-1.0597872,La4Pr2Cu3Ge7Cl2,4.444444444444445,2.216659704806667
MatterGen-mp20-base,LaCdAu2_relaxed.cif,-0.0002836287,-3.837842036113816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaCdAu2_relaxed.cif,-0.64963925,LaCdAu2,8.0,0.0
MatterGen-mp20-base,Li3CoP2H3O11_relaxed.cif,1.0005796,-0.2255100487090791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3CoP2H3O11_relaxed.cif,-1.9693469,Li3CoP2H3O11,1.95,1.3955285736952865
MatterGen-mp20-base,La5Cu4Ni_relaxed.cif,-0.0005213432,-0.025157662008402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5Cu4Ni_relaxed.cif,-0.21610928,La5Cu4Ni,3.5,2.3345235059857505
MatterGen-mp20-base,LaSm3_relaxed.cif,-0.0007627234,-0.6711992902276278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaSm3_relaxed.cif,0.01973249,LaSm3,12.0,0.0
MatterGen-mp20-base,Li4Fe3SiHO8_relaxed.cif,0.99972117,-0.135266823471567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4Fe3SiHO8_relaxed.cif,-2.162649,Li4Fe3SiHO8,3.176470588235294,1.9169612631529793
MatterGen-mp20-base,Li(Fe2O3)3_relaxed.cif,0.9991834,-0.1448663721152169,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li(Fe2O3)3_relaxed.cif,-1.7862982,Li(Fe2O3)3,4.0,0.8660254037844386
MatterGen-mp20-base,Li3V3O10_relaxed.cif,0.9991697,-1.345633522314611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3V3O10_relaxed.cif,-2.1827512,Li3V3O10,2.0625,1.3905372163304368
MatterGen-mp20-base,LaZrTaZnGe2S9_relaxed.cif,0.9972776,-0.9919757946779308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaZrTaZnGe2S9_relaxed.cif,-1.4493378,LaZrTaZnGe2S9,3.066666666666667,1.4817407180595248
MatterGen-mp20-base,La2Ge3Bi3PdI_relaxed.cif,-8.0272555e-05,-0.1542692710551935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Ge3Bi3PdI_relaxed.cif,-0.711678,La2Ge3Bi3PdI,5.2,2.5219040425836985
MatterGen-mp20-base,La2Cu2NiB2H3C_relaxed.cif,-0.0015499033,-5.420138201793143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La2Cu2NiB2H3C_relaxed.cif,-0.4406306,La2Cu2NiB2H3C,2.6363636363636362,2.1436047495548354
MatterGen-mp20-base,Li4CoNi3O10_relaxed.cif,0.043951295,-0.0387144453665193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4CoNi3O10_relaxed.cif,-1.2896869,Li4CoNi3O10,4.333333333333333,0.9428090415820634
MatterGen-mp20-base,Li5Fe4O9_relaxed.cif,0.99686646,-2.71884584495443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li5Fe4O9_relaxed.cif,-2.0355422,Li5Fe4O9,5.555555555555555,0.5983516452371671
MatterGen-mp20-base,Li3Bi(BrO)2_relaxed.cif,0.9965887,-0.6408792534143358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Bi(BrO)2_relaxed.cif,-1.7759612,Li3Bi(BrO)2,3.5,1.118033988749895
MatterGen-mp20-base,Li3Fe(CuO4)2_relaxed.cif,-0.0003084354,-2.170889192641908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe(CuO4)2_relaxed.cif,-1.3345548,Li3Fe(CuO4)2,4.142857142857143,1.3552618543578767
MatterGen-mp20-base,Li3Mn2(CoO4)2_relaxed.cif,0.99710226,-3.005455690698019e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Mn2(CoO4)2_relaxed.cif,-1.8827428,Li3Mn2(CoO4)2,4.4,1.451436070471816
MatterGen-mp20-base,Li3Fe3Bi3O11_relaxed.cif,0.98667026,-0.084337065016461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe3Bi3O11_relaxed.cif,-1.7616698,Li3Fe3Bi3O11,2.85,1.1521718621802912
MatterGen-mp20-base,La9Bi7_relaxed.cif,-0.0018454455,-6.642484362627787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La9Bi7_relaxed.cif,-0.9108428,La9Bi7,7.0,1.224744871391589
MatterGen-mp20-base,La8P(PdPt2)2_relaxed.cif,-0.0008433871,-0.0157999949018845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La8P(PdPt2)2_relaxed.cif,-1.028435,La8P(PdPt2)2,4.4,1.8903262505010434
MatterGen-mp20-base,Li4TiMn3FeO9_relaxed.cif,0.997457,-0.1804246210699029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li4TiMn3FeO9_relaxed.cif,-2.2926435,Li4TiMn3FeO9,3.3333333333333335,1.2909944487358056
MatterGen-mp20-base,Li3Tm3RhO8_relaxed.cif,1.0026815,-1.1767134419564826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Tm3RhO8_relaxed.cif,-2.9636698,Li3Tm3RhO8,5.066666666666666,1.3399834161494522
MatterGen-mp20-base,La3CeSiPd_relaxed.cif,-0.00016640499,-0.1187777812616941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3CeSiPd_relaxed.cif,-0.5282551,La3CeSiPd,2.8333333333333335,0.6871842709362768
MatterGen-mp20-base,Li2Ni2Se5O3_relaxed.cif,0.9979274,-0.1174347273640479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2Ni2Se5O3_relaxed.cif,-1.1068977,Li2Ni2Se5O3,2.0833333333333335,1.1149240133549707
MatterGen-mp20-base,LaPrSi(GeO5)2_relaxed.cif,1.0010246,-0.5960663930993377,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaPrSi(GeO5)2_relaxed.cif,-2.6991696,LaPrSi(GeO5)2,2.1333333333333333,1.4079141387961915
MatterGen-mp20-base,Li6Mg2SiICl6_relaxed.cif,0.99773,-0.0540572203303235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6Mg2SiICl6_relaxed.cif,-1.578379,Li6Mg2SiICl6,3.5625,0.9333240326917549
MatterGen-mp20-base,LaZn_relaxed.cif,-0.0010709502,-1.1029218853160048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/LaZn_relaxed.cif,-0.29599458,LaZn,8.0,0.0
MatterGen-mp20-base,Li6AsP_relaxed.cif,0.9971092,-2.293461869128959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li6AsP_relaxed.cif,-0.6556619,Li6AsP,8.0,0.0
MatterGen-mp20-base,Li2IrF7_relaxed.cif,1.0069191,-0.0467869964031654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2IrF7_relaxed.cif,-2.375361,Li2IrF7,2.1,1.5132745950421556
MatterGen-mp20-base,Li2TeAu2Br2O12F_relaxed.cif,0.99871266,-0.2426941092417301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li2TeAu2Br2O12F_relaxed.cif,-0.8322611,Li2TeAu2Br2O12F,2.2,1.1224972160321824
MatterGen-mp20-base,Li3Fe3(SiO5)2_relaxed.cif,0.99845386,-0.6539846245936133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/Li3Fe3(SiO5)2_relaxed.cif,-2.3928924,Li3Fe3(SiO5)2,2.3333333333333335,1.3333333333333333
MatterGen-mp20-base,La5Hf2ZrN7O5_relaxed.cif,0.9985262,-1.3051315542851452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La5Hf2ZrN7O5_relaxed.cif,-2.4149182,La5Hf2ZrN7O5,2.85,1.6515144564913744
MatterGen-mp20-base,La3Al4Au3_relaxed.cif,0.0010691099,-0.029080915048585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu1_part2/La3Al4Au3_relaxed.cif,-0.71772504,La3Al4Au3,5.3,2.6095976701399777
MatterGen-mp20-base,Ti2MoPd_relaxed.cif,-0.00040335953,-1.02746217067802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2MoPd_relaxed.cif,-0.41844296,Ti2MoPd,8.5,0.5
MatterGen-mp20-base,TaC_relaxed.cif,0.0005336553,-0.2108498487939839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaC_relaxed.cif,-0.27022207,TaC,4.75,0.9682458365518543
MatterGen-mp20-base,Te2OsW2O13_relaxed.cif,0.99966884,-0.7351742278613079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te2OsW2O13_relaxed.cif,-1.6547674,Te2OsW2O13,1.6111111111111112,0.9509579315902049
MatterGen-mp20-base,Ti2CrGe3_relaxed.cif,-0.00052157417,-9.514699752740992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2CrGe3_relaxed.cif,-0.19649193,Ti2CrGe3,6.0,0.0
MatterGen-mp20-base,TiBi2Te5S4_relaxed.cif,0.43037942,-2.023576315242946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiBi2Te5S4_relaxed.cif,-0.72133315,TiBi2Te5S4,3.5,1.6583123951777
MatterGen-mp20-base,Tb9SmGeSb4_relaxed.cif,-0.0010168105,-0.004732361682456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb9SmGeSb4_relaxed.cif,-0.8607975,Tb9SmGeSb4,6.933333333333334,1.9136933459209768
MatterGen-mp20-base,Ta4AlO10_relaxed.cif,1.0004597,-0.1929861085711744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta4AlO10_relaxed.cif,-3.0746734,Ta4AlO10,3.066666666666667,0.8537498983243798
MatterGen-mp20-base,TmGaSi3Ni2Ir_relaxed.cif,-0.00015595555,-0.07725563326755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmGaSi3Ni2Ir_relaxed.cif,-0.727285,TmGaSi3Ni2Ir,5.5,4.06201920231798
MatterGen-mp20-base,Tm2TiCu2Ag15_relaxed.cif,-0.0011043809,-0.0071811384404205,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2TiCu2Ag15_relaxed.cif,-0.10960527,Tm2TiCu2Ag15,8.3,2.027313493271329
MatterGen-mp20-base,Tm2Bi3O4_relaxed.cif,0.0009132102,-0.6728801554069588,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Bi3O4_relaxed.cif,-2.6134326,Tm2Bi3O4,3.5555555555555554,1.7708197167232473
MatterGen-mp20-base,Tl3Au2O3_relaxed.cif,-0.0009715259,-0.3626203861692061,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3Au2O3_relaxed.cif,-0.7376052,Tl3Au2O3,3.25,1.7853571071357126
MatterGen-mp20-base,Ti4ZnGa5_relaxed.cif,-0.00041976944,-0.0360051915058642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4ZnGa5_relaxed.cif,-0.41469586,Ti4ZnGa5,10.3,1.0999999999999999
MatterGen-mp20-base,Tb5Fe3C7_relaxed.cif,6.4175576e-05,-0.8164045757333559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Fe3C7_relaxed.cif,-0.25763083,Tb5Fe3C7,3.2666666666666666,1.9482185594936612
MatterGen-mp20-base,TaAlZn3Si_relaxed.cif,0.00023980439,-0.0591649145555851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaAlZn3Si_relaxed.cif,-0.21571305,TaAlZn3Si,8.416666666666666,1.3202482931462383
MatterGen-mp20-base,TbCeP2_relaxed.cif,-0.0014708266,-7.327256736249078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCeP2_relaxed.cif,-1.5661836,TbCeP2,6.0,0.0
MatterGen-mp20-base,TiV(OF2)2_relaxed.cif,0.99641013,-0.487317644227037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiV(OF2)2_relaxed.cif,-3.284492,TiV(OF2)2,1.5,0.5
MatterGen-mp20-base,Tm2In3Rh_relaxed.cif,0.00032567233,-8.525158186416301e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2In3Rh_relaxed.cif,-0.5759584,Tm2In3Rh,5.666666666666667,2.211083193570267
MatterGen-mp20-base,TbTe4O11_relaxed.cif,0.9987701,-4.325935462571088,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTe4O11_relaxed.cif,-1.8460495,TbTe4O11,2.0625,1.5599979967935855
MatterGen-mp20-base,TaNbN_relaxed.cif,-0.0006362833,-0.4865447184953839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaNbN_relaxed.cif,-1.0108031,TaNbN,4.0,1.4142135623730951
MatterGen-mp20-base,Tb2Cr2InFeSi_relaxed.cif,0.00035845116,-2.569287017717626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Cr2InFeSi_relaxed.cif,-0.31452107,Tb2Cr2InFeSi,4.714285714285714,1.905952009160905
MatterGen-mp20-base,Tb3Ni3As5_relaxed.cif,-0.0015539788,-9.413025812886017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Ni3As5_relaxed.cif,-0.93140674,Tb3Ni3As5,5.090909090909091,3.80082635643034
MatterGen-mp20-base,TbBr2_relaxed.cif,-0.0044718236,-0.7048102287613727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbBr2_relaxed.cif,-1.840521,TbBr2,4.0,1.4142135623730951
MatterGen-mp20-base,Ti4Ga5Fe3_relaxed.cif,-0.0006239079,-9.663853592023532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4Ga5Fe3_relaxed.cif,-0.40375018,Ti4Ga5Fe3,11.166666666666666,1.343709624716425
MatterGen-mp20-base,TaBe4MoO8_relaxed.cif,0.9999192,-0.111544694124108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaBe4MoO8_relaxed.cif,-2.8867683,TaBe4MoO8,2.857142857142857,1.406979685970872
MatterGen-mp20-base,TbAlB9C_relaxed.cif,0.35534588,-0.0756240009215769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbAlB9C_relaxed.cif,-0.21462902,TbAlB9C,4.0,1.7795130420052185
MatterGen-mp20-base,Te7Mo2W_relaxed.cif,1.0007298,-3.5883535222867087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te7Mo2W_relaxed.cif,-0.31833994,Te7Mo2W,4.2,1.4696938456699067
MatterGen-mp20-base,Tl2Sn2SbSe5_relaxed.cif,0.997236,-0.0322525282169174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Sn2SbSe5_relaxed.cif,-0.43714777,Tl2Sn2SbSe5,3.6,1.562049935181331
MatterGen-mp20-base,TbFe5_relaxed.cif,-0.00089706853,-1.1716112617772809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbFe5_relaxed.cif,0.11450103,TbFe5,9.333333333333334,4.714045207910316
MatterGen-mp20-base,TmNi2Sn_relaxed.cif,4.2267144e-05,-6.762757737581588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmNi2Sn_relaxed.cif,-0.5338701,TmNi2Sn,8.0,0.0
MatterGen-mp20-base,Tl3AuO4_relaxed.cif,0.998837,-2.831716504218456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3AuO4_relaxed.cif,-0.9275923,Tl3AuO4,2.375,1.2183492931011204
MatterGen-mp20-base,TlCuF3_relaxed.cif,0.6083187,-1.503022188466731e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCuF3_relaxed.cif,-1.9305773,TlCuF3,4.0,4.147288270665544
MatterGen-mp20-base,Tm6Ge8Pd3Rh_relaxed.cif,0.000244312,-0.0175904441905216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm6Ge8Pd3Rh_relaxed.cif,-0.8702415,Tm6Ge8Pd3Rh,4.944444444444445,2.1205927426658127
MatterGen-mp20-base,Tb5V2ReSi8_relaxed.cif,0.0006212443,-0.69820010764347,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5V2ReSi8_relaxed.cif,-0.67020226,Tb5V2ReSi8,5.9375,2.1350863565673404
MatterGen-mp20-base,TiMn4AlV3Ga2_relaxed.cif,-0.0013177991,-1.5744643156512526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiMn4AlV3Ga2_relaxed.cif,-0.25694716,TiMn4AlV3Ga2,7.7272727272727275,2.1780270092201706
MatterGen-mp20-base,Ta3VFe3P5_relaxed.cif,-0.0002025105,-1.2112952884430737,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3VFe3P5_relaxed.cif,-0.6986072,Ta3VFe3P5,6.25,1.6393596310755
MatterGen-mp20-base,Ta3Fe(CuP)4_relaxed.cif,0.00042902678,-6.957678468527705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Fe(CuP)4_relaxed.cif,-0.48061693,Ta3Fe(CuP)4,5.583333333333333,1.6562172428626494
MatterGen-mp20-base,Tl4Pt6Se9O_relaxed.cif,0.99959147,-0.0187453854736787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl4Pt6Se9O_relaxed.cif,-0.6238627,Tl4Pt6Se9O,2.55,1.1608186766243898
MatterGen-mp20-base,Ti5Si7Mo6_relaxed.cif,0.00084352493,-1.4025983699396069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Si7Mo6_relaxed.cif,-0.64760303,Ti5Si7Mo6,6.111111111111111,1.7284832429004495
MatterGen-mp20-base,Tb2Ni2SnH_relaxed.cif,-8.677319e-05,-0.8712298467171677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ni2SnH_relaxed.cif,-0.6320452,Tb2Ni2SnH,3.0,2.449489742783178
MatterGen-mp20-base,TmTl2Fe2O7_relaxed.cif,-0.00046835095,-0.3488342075965988,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmTl2Fe2O7_relaxed.cif,-1.9931804,TmTl2Fe2O7,3.1666666666666665,1.7716909687891083
MatterGen-mp20-base,Tm2TiNi5O12_relaxed.cif,0.9999161,-0.0777953240639899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2TiNi5O12_relaxed.cif,-1.9934328,Tm2TiNi5O12,3.1,1.0908712114635717
MatterGen-mp20-base,Tm2Ge_relaxed.cif,-0.00021605566,-1.0200465409780365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Ge_relaxed.cif,-0.6771909,Tm2Ge,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Ta3Si5Mo4_relaxed.cif,0.00091980025,-0.0204118086650459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Si5Mo4_relaxed.cif,-0.45254242,Ta3Si5Mo4,5.916666666666667,1.3819269959814167
MatterGen-mp20-base,Ta3Ga_relaxed.cif,0.0006244108,-9.638486660451876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Ga_relaxed.cif,-0.19159593,Ta3Ga,10.0,1.0
MatterGen-mp20-base,Ti3Pd8_relaxed.cif,-0.000674434,-7.948399258656491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Pd8_relaxed.cif,-0.645569,Ti3Pd8,11.454545454545455,1.1570838237598051
MatterGen-mp20-base,Ti2Al3Fe4Sn_relaxed.cif,-0.00045651197,6.111516777422378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Al3Fe4Sn_relaxed.cif,-0.40799087,Ti2Al3Fe4Sn,6.1,1.8681541692269403
MatterGen-mp20-base,Te3Ir_relaxed.cif,0.9740019,-6.824705437739999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Ir_relaxed.cif,-0.48384005,Te3Ir,3.0,1.8708286933869707
MatterGen-mp20-base,TbTiNb5Ni3Se10_relaxed.cif,-0.00012322888,-1.0782856158017888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTiNb5Ni3Se10_relaxed.cif,-0.8846551,TbTiNb5Ni3Se10,4.6,2.3108440016582685
MatterGen-mp20-base,TlPtO2_relaxed.cif,1.0013428,-0.8086538023938379,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPtO2_relaxed.cif,-0.8822689,TlPtO2,3.5,1.6583123951777
MatterGen-mp20-base,Ta3Se3N_relaxed.cif,-0.0005237013,-2.2390456602331423,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Se3N_relaxed.cif,-1.0422535,Ta3Se3N,2.857142857142857,1.456862718169367
MatterGen-mp20-base,Tb2GaCu3_relaxed.cif,-0.000691399,-0.0554446125203614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2GaCu3_relaxed.cif,-0.39919114,Tb2GaCu3,6.333333333333333,4.027681991198191
MatterGen-mp20-base,TiIn2NO3_relaxed.cif,0.96000886,-1.5615536391853024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiIn2NO3_relaxed.cif,-1.7819607,TiIn2NO3,3.0,0.9258200997725514
MatterGen-mp20-base,Ti2Fe3Si2C_relaxed.cif,-0.00089967996,-0.046568153751635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Fe3Si2C_relaxed.cif,-0.57187194,Ti2Fe3Si2C,5.25,3.4550687402713134
MatterGen-mp20-base,Tb3SmFe8_relaxed.cif,-0.00028858706,-8.615710771106588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3SmFe8_relaxed.cif,-0.04600157,Tb3SmFe8,9.333333333333334,4.714045207910316
MatterGen-mp20-base,TeAs_relaxed.cif,0.00037312508,-5.4361970711054286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeAs_relaxed.cif,0.1985935,TeAs,6.0,0.0
MatterGen-mp20-base,TbTi5Pt14_relaxed.cif,-0.0013197921,-1.2125301292003865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTi5Pt14_relaxed.cif,-0.92017496,TbTi5Pt14,8.15,3.2446109165815242
MatterGen-mp20-base,Ti2GaS5_relaxed.cif,0.99945223,-0.3745700743225729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2GaS5_relaxed.cif,-1.4591054,Ti2GaS5,3.5,1.0
MatterGen-mp20-base,Tb2SiGeAu_relaxed.cif,-0.0001694709,-7.734727405497855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2SiGeAu_relaxed.cif,-0.8534806,Tb2SiGeAu,6.0,2.6832815729997477
MatterGen-mp20-base,Tb3(Ga7Co)2_relaxed.cif,-0.001570642,-1.143463166631293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3(Ga7Co)2_relaxed.cif,-0.45314765,Tb3(Ga7Co)2,5.052631578947368,2.837227783567064
MatterGen-mp20-base,Ti6Zn4(GeN)3_relaxed.cif,-0.0011131912,-0.8709832174405946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti6Zn4(GeN)3_relaxed.cif,-0.7789042,Ti6Zn4(GeN)3,3.625,1.964529205687714
MatterGen-mp20-base,TiCuTe5P_relaxed.cif,-0.00030050054,-0.93570935279302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCuTe5P_relaxed.cif,-0.43558437,TiCuTe5P,4.5,1.5
MatterGen-mp20-base,Tm2Ga2Pd_relaxed.cif,-0.00051371753,-0.8023780382272474,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Ga2Pd_relaxed.cif,-0.8015976,Tm2Ga2Pd,5.0,2.5298221281347035
MatterGen-mp20-base,TeAsS4_relaxed.cif,1.0014542,-0.5461998282115615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeAsS4_relaxed.cif,-0.41096646,TeAsS4,1.3333333333333333,0.47140452079103173
MatterGen-mp20-base,Tb3Nd(Ga3Ni)2_relaxed.cif,-0.0017212145,-1.2002235885711848e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Nd(Ga3Ni)2_relaxed.cif,-0.630245,Tb3Nd(Ga3Ni)2,4.5,1.9364916731037085
MatterGen-mp20-base,TmMgRh2_relaxed.cif,-0.0009088032,-7.752989858408035e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmMgRh2_relaxed.cif,-0.76703763,TmMgRh2,8.0,0.0
MatterGen-mp20-base,TbCuTe2_relaxed.cif,1.0010449,-0.1999677185330215,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCuTe2_relaxed.cif,-0.88162935,TbCuTe2,3.75,1.7380544678845176
MatterGen-mp20-base,TaCrB2_relaxed.cif,0.0014462322,-0.0448571500564634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaCrB2_relaxed.cif,-0.73216593,TaCrB2,4.25,2.277608394786075
MatterGen-mp20-base,TbSnIr2_relaxed.cif,0.00026058406,-0.0041219339245863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSnIr2_relaxed.cif,-0.5409916,TbSnIr2,11.333333333333334,1.4907119849998596
MatterGen-mp20-base,TlAgAsBr7_relaxed.cif,0.99844956,-0.5004529831354916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlAgAsBr7_relaxed.cif,-0.7923212,TlAgAsBr7,1.8,0.7483314773547883
MatterGen-mp20-base,Tl3Ga2Hg7_relaxed.cif,-0.0020226985,-0.0144212793214102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3Ga2Hg7_relaxed.cif,-0.018622905,Tl3Ga2Hg7,5.75,1.8314384146529925
MatterGen-mp20-base,TbCoP_relaxed.cif,-0.0010464825,-1.5371406261642577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCoP_relaxed.cif,-1.0014364,TbCoP,5.666666666666667,2.357022603955158
MatterGen-mp20-base,Tb3Pr_relaxed.cif,-0.00050613657,-0.6075238949757152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Pr_relaxed.cif,0.01781267,Tb3Pr,12.0,0.0
MatterGen-mp20-base,Tl2ZnCuCl6_relaxed.cif,-0.00013857335,-1.7904034756031353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2ZnCuCl6_relaxed.cif,-1.245124,Tl2ZnCuCl6,4.8,3.919183588453085
MatterGen-mp20-base,Tb3Sn2Au5_relaxed.cif,0.0009252168,-0.6951364056169781,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Sn2Au5_relaxed.cif,-0.7427062,Tb3Sn2Au5,6.0,1.6733200530681511
MatterGen-mp20-base,TmBeIr2_relaxed.cif,-0.0008049384,-1.0464811953536362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmBeIr2_relaxed.cif,-0.5008303,TmBeIr2,8.0,0.0
MatterGen-mp20-base,Tm(FeGe)6_relaxed.cif,-0.0009770393,-0.653312048036514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm(FeGe)6_relaxed.cif,-0.24281986,Tm(FeGe)6,6.846153846153846,1.9551176964828976
MatterGen-mp20-base,TbTmIr2_relaxed.cif,-0.0005630851,-0.9824093138204488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTmIr2_relaxed.cif,-0.8617716,TbTmIr2,8.0,0.0
MatterGen-mp20-base,TiGe2_relaxed.cif,-0.00035528094,-3.988028704731378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiGe2_relaxed.cif,-0.42255038,TiGe2,7.333333333333333,0.9428090415820634
MatterGen-mp20-base,TlFe(Mo3Se4)2_relaxed.cif,-0.00010377914,-0.0137782013108622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlFe(Mo3Se4)2_relaxed.cif,-0.67773736,TlFe(Mo3Se4)2,4.875,1.653594569415369
MatterGen-mp20-base,TaBe4Cr_relaxed.cif,-0.0016321279,-3.511015956573518e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaBe4Cr_relaxed.cif,-0.22178823,TaBe4Cr,7.0,1.0
MatterGen-mp20-base,Ti3SiNi6C_relaxed.cif,-0.00047744066,-1.700677219756078e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3SiNi6C_relaxed.cif,-0.5584364,Ti3SiNi6C,7.2727272727272725,4.711512189036341
MatterGen-mp20-base,Te6MoW_relaxed.cif,0.41692585,-3.569348507485372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te6MoW_relaxed.cif,-0.09255992,Te6MoW,4.5,1.5
MatterGen-mp20-base,TiAs2Os_relaxed.cif,-7.601082e-05,-1.5384817663349797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiAs2Os_relaxed.cif,-0.47886682,TiAs2Os,5.0625,1.1439378261076953
MatterGen-mp20-base,Tm2NiAu_relaxed.cif,-0.0006932169,-0.7044820862023007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2NiAu_relaxed.cif,-0.64882207,Tm2NiAu,8.0,0.0
MatterGen-mp20-base,TlFeCoSe4_relaxed.cif,0.0009870939,-2.925462288152598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlFeCoSe4_relaxed.cif,-0.288775,TlFeCoSe4,5.142857142857143,3.0904725218262765
MatterGen-mp20-base,Te4MoW2Se5_relaxed.cif,-0.036822535,-3.615476140487433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4MoW2Se5_relaxed.cif,-0.3732432,Te4MoW2Se5,3.8333333333333335,1.5723301886761005
MatterGen-mp20-base,TbAgRh2_relaxed.cif,-0.0012964979,-0.896712883838692,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbAgRh2_relaxed.cif,-0.48012644,TbAgRh2,8.0,0.0
MatterGen-mp20-base,TlMo4Se3S4_relaxed.cif,-0.0002239421,-0.088367898752812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlMo4Se3S4_relaxed.cif,-0.9729055,TlMo4Se3S4,4.25,1.7853571071357126
MatterGen-mp20-base,TbCe3Co6Si6H_relaxed.cif,0.00034931302,-0.0398813231676822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCe3Co6Si6H_relaxed.cif,-0.74768734,TbCe3Co6Si6H,4.647058823529412,3.6772940254324196
MatterGen-mp20-base,TmMoC2_relaxed.cif,0.00023192912,-3.065349145257335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmMoC2_relaxed.cif,-0.13639393,TmMoC2,3.5,2.5
MatterGen-mp20-base,TbSb3_relaxed.cif,-0.0012662187,-1.3413639024684614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSb3_relaxed.cif,-0.40696478,TbSb3,4.0,0.0
MatterGen-mp20-base,TaMn2V3_relaxed.cif,-0.0006390475,-1.0348094863036129e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMn2V3_relaxed.cif,-0.17608772,TaMn2V3,8.0,0.0
MatterGen-mp20-base,TiAl3(GeC)2_relaxed.cif,0.0015542433,-0.0401484222522986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiAl3(GeC)2_relaxed.cif,-0.22639462,TiAl3(GeC)2,3.25,1.7853571071357126
MatterGen-mp20-base,Tm7Ge10C_relaxed.cif,-0.00046987832,-0.0474866891925099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm7Ge10C_relaxed.cif,-0.69047976,Tm7Ge10C,3.1666666666666665,2.4094720491334933
MatterGen-mp20-base,V(Cr2B)3_relaxed.cif,-0.0017744228,-1.4011688880841714e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V(Cr2B)3_relaxed.cif,-0.4014519,V(Cr2B)3,4.8,2.181742422927143
MatterGen-mp20-base,TmBOs_relaxed.cif,-0.0004912652,-0.0545001545345549,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmBOs_relaxed.cif,-0.5206867,TmBOs,3.0,1.5275252316519468
MatterGen-mp20-base,Tm2Ge3Rh_relaxed.cif,-0.00015288964,-7.420896497414824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Ge3Rh_relaxed.cif,-0.8443705,Tm2Ge3Rh,5.333333333333333,2.9249881291307074
MatterGen-mp20-base,TlCoF3_relaxed.cif,0.009083051,-0.4866785018562052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCoF3_relaxed.cif,-2.2123566,TlCoF3,4.8,3.919183588453085
MatterGen-mp20-base,Tm2Lu4GaBi2_relaxed.cif,-0.0006609112,-7.42627004821957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Lu4GaBi2_relaxed.cif,-0.5444435,Tm2Lu4GaBi2,6.777777777777778,2.6152449546532934
MatterGen-mp20-base,TlNiF3_relaxed.cif,0.99853003,-6.173139484685635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlNiF3_relaxed.cif,-2.1282594,TlNiF3,4.8,3.919183588453085
MatterGen-mp20-base,Te4AsRu3Se_relaxed.cif,0.9997766,-0.0333681225797277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4AsRu3Se_relaxed.cif,-0.44566154,Te4AsRu3Se,3.888888888888889,1.0999438818457405
MatterGen-mp20-base,Te2Mo2Se3S5_relaxed.cif,0.0004854463,-5.191379015787319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te2Mo2Se3S5_relaxed.cif,-0.80867505,Te2Mo2Se3S5,3.3333333333333335,1.5986105077709065
MatterGen-mp20-base,TaFe2_relaxed.cif,0.00018978119,-9.26059307854799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaFe2_relaxed.cif,-0.03696686,TaFe2,8.0,0.0
MatterGen-mp20-base,Ti5CuS6_relaxed.cif,0.0003157258,-9.319834049573077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5CuS6_relaxed.cif,-1.5349662,Ti5CuS6,5.333333333333333,0.4714045207910316
MatterGen-mp20-base,Tm7Fe3Co5C_relaxed.cif,-0.0019469485,-1.049462613451399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm7Fe3Co5C_relaxed.cif,-0.21641111,Tm7Fe3Co5C,2.9375,1.71277370075559
MatterGen-mp20-base,Tm5Fe2Sn_relaxed.cif,-3.5818666e-05,-0.0211765109366845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm5Fe2Sn_relaxed.cif,-0.28150222,Tm5Fe2Sn,4.0,1.695582495781317
MatterGen-mp20-base,TbSn2Pt_relaxed.cif,0.00020751357,-0.0902722699634667,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSn2Pt_relaxed.cif,-0.80283403,TbSn2Pt,7.0,1.7320508075688772
MatterGen-mp20-base,TmHClO_relaxed.cif,0.9999814,-1.3663805265459048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmHClO_relaxed.cif,-2.732748,TmHClO,4.25,2.48746859276655
MatterGen-mp20-base,Ti4Cr6CuN_relaxed.cif,-0.0013753437,-0.0985927510377652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4Cr6CuN_relaxed.cif,-0.33140153,Ti4Cr6CuN,5.25,2.947456530637899
MatterGen-mp20-base,Tl2InHgS4_relaxed.cif,0.99879897,-0.1079311826822611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2InHgS4_relaxed.cif,-0.6352931,Tl2InHgS4,3.0,1.0
MatterGen-mp20-base,Ta3O8_relaxed.cif,0.99868965,-0.5293515528895774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3O8_relaxed.cif,-3.0927885,Ta3O8,3.090909090909091,1.443137078762504
MatterGen-mp20-base,TaPbCl6_relaxed.cif,0.0024158508,-0.0737595205998137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaPbCl6_relaxed.cif,-1.7279755,TaPbCl6,2.25,2.165063509461097
MatterGen-mp20-base,TaBr2O_relaxed.cif,1.0033343,-0.0631061093566833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaBr2O_relaxed.cif,-1.7008952,TaBr2O,2.0,0.0
MatterGen-mp20-base,TiNb2In_relaxed.cif,0.00046036392,-6.652523964010644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNb2In_relaxed.cif,-0.066268675,TiNb2In,8.0,0.0
MatterGen-mp20-base,Ta3Si_relaxed.cif,0.0006143488,-9.209175247704717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Si_relaxed.cif,-0.3299876,Ta3Si,12.0,0.0
MatterGen-mp20-base,Te7IrOs2I_relaxed.cif,-4.759431e-05,-0.0302959520570803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te7IrOs2I_relaxed.cif,-0.35692462,Te7IrOs2I,3.8181818181818183,1.4658650451451907
MatterGen-mp20-base,TmAl3CoSi4_relaxed.cif,0.00037517026,-1.4251546879802,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmAl3CoSi4_relaxed.cif,-0.26412416,TmAl3CoSi4,6.444444444444445,4.855949640758257
MatterGen-mp20-base,Tm3Zn2Cd2Si5_relaxed.cif,-0.00043644756,-0.914582924393226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3Zn2Cd2Si5_relaxed.cif,-0.33673698,Tm3Zn2Cd2Si5,4.166666666666667,2.4438130497691968
MatterGen-mp20-base,TeP_relaxed.cif,0.00058121607,-9.05115877266094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeP_relaxed.cif,0.25819793,TeP,6.0,0.0
MatterGen-mp20-base,TeMo2W3(SeS2)2_relaxed.cif,0.0020263419,-0.2283324150954828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo2W3(SeS2)2_relaxed.cif,-0.826234,TeMo2W3(SeS2)2,4.25,1.479019945774904
MatterGen-mp20-base,Ti13MnFeBi_relaxed.cif,-0.0016961768,-0.6957083895041879,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti13MnFeBi_relaxed.cif,-0.106157854,Ti13MnFeBi,5.4375,3.3721052400540525
MatterGen-mp20-base,Ti2Cr2Ag3S8_relaxed.cif,1.0006243,-0.0165359103308668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Cr2Ag3S8_relaxed.cif,-1.0985013,Ti2Cr2Ag3S8,4.666666666666667,0.9428090415820634
MatterGen-mp20-base,TiW3_relaxed.cif,0.0013102703,-1.114214670219036e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiW3_relaxed.cif,-0.115453124,TiW3,8.0,0.0
MatterGen-mp20-base,TmCuSi2_relaxed.cif,0.00015001744,-3.5826666971101053,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmCuSi2_relaxed.cif,-0.5456396,TmCuSi2,5.5,4.153311931459037
MatterGen-mp20-base,TiNiTe2_relaxed.cif,-0.00050183013,-8.41029661274767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNiTe2_relaxed.cif,-0.4197587,TiNiTe2,6.5,0.8660254037844386
MatterGen-mp20-base,TmGa10PdPt_relaxed.cif,-0.0005571507,-0.0661688081371284,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmGa10PdPt_relaxed.cif,-0.4604581,TmGa10PdPt,6.538461538461538,2.4056147340172136
MatterGen-mp20-base,Tm3(HO2)4_relaxed.cif,0.99936247,-2.026259983432567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3(HO2)4_relaxed.cif,-2.6234796,Tm3(HO2)4,1.8666666666666667,1.5860503004493753
MatterGen-mp20-base,TbCdAg2_relaxed.cif,-0.002080366,-6.932037559955967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCdAg2_relaxed.cif,-0.28333056,TbCdAg2,8.5,0.5
MatterGen-mp20-base,Tm2TaMn(Fe4Ge)2_relaxed.cif,-0.00053876266,-0.030672869821653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2TaMn(Fe4Ge)2_relaxed.cif,-0.24660257,Tm2TaMn(Fe4Ge)2,6.642857142857143,1.673624930551426
MatterGen-mp20-base,Tb3(SiIr3)2_relaxed.cif,8.918345e-05,-2.4003297799926977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3(SiIr3)2_relaxed.cif,-0.8894818,Tb3(SiIr3)2,5.636363636363637,3.198656742865306
MatterGen-mp20-base,Tb8Si3Ge_relaxed.cif,-0.0007666461,-1.0639721164941981e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb8Si3Ge_relaxed.cif,-0.61656,Tb8Si3Ge,5.166666666666667,1.3437096247164249
MatterGen-mp20-base,TaTiOs2_relaxed.cif,-0.0015002601,-1.0601715826172192e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaTiOs2_relaxed.cif,-0.57181805,TaTiOs2,8.0,0.0
MatterGen-mp20-base,Tb2Ga5_relaxed.cif,-0.00088555366,-0.1232610569083531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ga5_relaxed.cif,-0.59005755,Tb2Ga5,9.857142857142858,1.8844151368961317
MatterGen-mp20-base,Tm2Ga5_relaxed.cif,-0.0007467903,2.7581868305270816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Ga5_relaxed.cif,-0.54881024,Tm2Ga5,6.571428571428571,2.1946130708196026
MatterGen-mp20-base,TlPt_relaxed.cif,-0.0011107586,-0.4814504133559354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPt_relaxed.cif,-0.027906686,TlPt,10.0,0.0
MatterGen-mp20-base,Tb3YGa6(Cu2Si)2_relaxed.cif,-0.00010658428,-0.0010457609258217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3YGa6(Cu2Si)2_relaxed.cif,-0.5608722,Tb3YGa6(Cu2Si)2,5.4375,3.4815361193013636
MatterGen-mp20-base,Tm3Zr_relaxed.cif,-0.0003524013,-0.7058036313624084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3Zr_relaxed.cif,0.05069743,Tm3Zr,12.0,0.0
MatterGen-mp20-base,Tb3As3Se5_relaxed.cif,0.9989401,-0.3114299514227698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3As3Se5_relaxed.cif,-1.3632531,Tb3As3Se5,3.3636363636363638,1.7721444263289023
MatterGen-mp20-base,TiFe2H(OF3)2_relaxed.cif,1.00145,-0.2178402119981662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiFe2H(OF3)2_relaxed.cif,-2.7318664,TiFe2H(OF3)2,2.4166666666666665,1.6051133570215186
MatterGen-mp20-base,Ta2V2Si5_relaxed.cif,0.00025686622,-0.022237967493516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta2V2Si5_relaxed.cif,-0.49720094,Ta2V2Si5,6.833333333333333,2.140872096444188
MatterGen-mp20-base,Ti8NiS9_relaxed.cif,0.00078124553,-0.0339443688821426,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti8NiS9_relaxed.cif,-1.6395745,Ti8NiS9,4.666666666666667,1.9436506316151
MatterGen-mp20-base,TlCd2B4Pb2O11_relaxed.cif,1.000621,-0.7123896572190604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCd2B4Pb2O11_relaxed.cif,-2.1385846,TlCd2B4Pb2O11,2.2,1.077032961426901
MatterGen-mp20-base,Ti2CuPd_relaxed.cif,-0.00036712363,-1.696142356211356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2CuPd_relaxed.cif,-0.35950708,Ti2CuPd,10.25,0.6614378277661477
MatterGen-mp20-base,Tl2SnBi_relaxed.cif,0.0002724789,-0.0034147662627965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2SnBi_relaxed.cif,-0.009330496,Tl2SnBi,9.0,0.0
MatterGen-mp20-base,V2CoO7_relaxed.cif,1.0009683,-1.7801610238239921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V2CoO7_relaxed.cif,-1.8620168,V2CoO7,2.6,1.2
MatterGen-mp20-base,Ti4C2N_relaxed.cif,-0.002507776,-0.3217377091542375,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4C2N_relaxed.cif,-1.1273999,Ti4C2N,5.142857142857143,1.355261854357877
MatterGen-mp20-base,Ta4V5Si2Ge_relaxed.cif,0.0005437769,-0.9786614474270848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta4V5Si2Ge_relaxed.cif,-0.34132734,Ta4V5Si2Ge,7.333333333333333,2.3570226039551585
MatterGen-mp20-base,TlPd2_relaxed.cif,-0.0012920871,-7.806370733733893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPd2_relaxed.cif,-0.18935859,TlPd2,11.11111111111111,1.286204100310025
MatterGen-mp20-base,TbV4B7_relaxed.cif,0.0010237359,-4.739159378213141e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbV4B7_relaxed.cif,-0.7637117,TbV4B7,4.666666666666667,2.460803843372233
MatterGen-mp20-base,Tl2Pd7_relaxed.cif,-0.0014123842,-1.0271893238305697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Pd7_relaxed.cif,-0.16845736,Tl2Pd7,11.777777777777779,0.41573970964154905
MatterGen-mp20-base,TbTmSc2Al3CO12_relaxed.cif,1.0027485,-10.890423568920044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTmSc2Al3CO12_relaxed.cif,-3.4823968,TbTmSc2Al3CO12,2.65,1.6515144564913744
MatterGen-mp20-base,Ta3NbAl2Te4MoPbSe5N_relaxed.cif,0.00022219867,-0.0360316669967979,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3NbAl2Te4MoPbSe5N_relaxed.cif,-0.87512434,Ta3NbAl2Te4MoPbSe5N,2.7777777777777777,1.1331154474650633
MatterGen-mp20-base,TiVSeS_relaxed.cif,-0.0017688349,-0.1730421409606847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiVSeS_relaxed.cif,-1.308202,TiVSeS,5.0,0.0
MatterGen-mp20-base,Tl4Pd_relaxed.cif,-0.0009103194,-0.3425696754599431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl4Pd_relaxed.cif,-0.02282077,Tl4Pd,2.4,1.8547236990991407
MatterGen-mp20-base,Tb3Sn2_relaxed.cif,0.00027522072,-0.2964765167864311,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Sn2_relaxed.cif,-0.71712184,Tb3Sn2,6.333333333333333,2.1186998109427604
MatterGen-mp20-base,Ti2Ni5Ge4_relaxed.cif,-0.00082938746,-1.5851790744970424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Ni5Ge4_relaxed.cif,-0.45051584,Ti2Ni5Ge4,5.636363636363637,2.0123585110162416
MatterGen-mp20-base,Tm3(Ga2Pd)2_relaxed.cif,-9.420514e-05,-1.4164583403970512,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3(Ga2Pd)2_relaxed.cif,-0.8333243,Tm3(Ga2Pd)2,6.0,4.242640687119285
MatterGen-mp20-base,Ti5Si8Ru3_relaxed.cif,0.0006050356,-0.0740647161793516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Si8Ru3_relaxed.cif,-0.7171043,Ti5Si8Ru3,6.0,1.3693063937629153
MatterGen-mp20-base,TlInF3_relaxed.cif,1.0010947,-0.7820481476739348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlInF3_relaxed.cif,-2.4058864,TlInF3,2.2,1.5362291495737217
MatterGen-mp20-base,Tl4O_relaxed.cif,-0.00018765777,-0.1524800341261366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl4O_relaxed.cif,-0.49559018,Tl4O,7.2,4.069397989875161
MatterGen-mp20-base,TmIn2Sn_relaxed.cif,0.00042955205,-2.407784812076524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmIn2Sn_relaxed.cif,-0.32298118,TmIn2Sn,8.0,0.0
MatterGen-mp20-base,TbGaAg2_relaxed.cif,-0.0012148805,-0.1650440940796541,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbGaAg2_relaxed.cif,-0.39023334,TbGaAg2,8.0,0.0
MatterGen-mp20-base,TmAl2Fe3_relaxed.cif,0.0001853481,-0.0320238348650926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmAl2Fe3_relaxed.cif,-0.3587047,TmAl2Fe3,7.0,1.0
MatterGen-mp20-base,Tm2Zr5Sn_relaxed.cif,0.00018834695,-6.876803326551465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Zr5Sn_relaxed.cif,-0.13324751,Tm2Zr5Sn,10.75,0.82915619758885
MatterGen-mp20-base,Ti2(AgSn)3_relaxed.cif,0.00037249178,-5.856175487786786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2(AgSn)3_relaxed.cif,-0.0870749,Ti2(AgSn)3,10.0,2.0
MatterGen-mp20-base,Tb2FeCoO6_relaxed.cif,1.0009775,-0.400762003528577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2FeCoO6_relaxed.cif,-2.6489902,Tb2FeCoO6,3.1,1.445683229480096
MatterGen-mp20-base,TbPr2Ni3TeWO12_relaxed.cif,0.99997103,-0.9721121709004864,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbPr2Ni3TeWO12_relaxed.cif,-2.3932889,TbPr2Ni3TeWO12,3.2,1.6911534525287764
MatterGen-mp20-base,TbGe3Ru_relaxed.cif,-0.0007405877,-0.3096738221695804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbGe3Ru_relaxed.cif,-0.58912253,TbGe3Ru,6.4,1.8547236990991407
MatterGen-mp20-base,TmInNi2_relaxed.cif,-0.00019799173,1.0509437592896306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmInNi2_relaxed.cif,-0.4369873,TmInNi2,8.0,0.0
MatterGen-mp20-base,TeMo2W2(SeS)3_relaxed.cif,0.09560121,-1.9223073238806632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo2W2(SeS)3_relaxed.cif,-0.8439218,TeMo2W2(SeS)3,3.8181818181818183,1.3360853142453697
MatterGen-mp20-base,Tb7HfAl12_relaxed.cif,0.0001276806,-1.3564469253754986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb7HfAl12_relaxed.cif,-0.43829113,Tb7HfAl12,5.15,2.6129485260907837
MatterGen-mp20-base,Tm2ScHg_relaxed.cif,-0.0016764551,-1.1269150521327582,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2ScHg_relaxed.cif,-0.19278938,Tm2ScHg,6.0,0.0
MatterGen-mp20-base,Ta3Si4W_relaxed.cif,0.00071767345,-1.226650054989769e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Si4W_relaxed.cif,-0.5342418,Ta3Si4W,5.0,1.224744871391589
MatterGen-mp20-base,V(PbO2)3_relaxed.cif,0.99871194,-11.771216962175776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V(PbO2)3_relaxed.cif,-1.8409611,V(PbO2)3,2.4,1.2
MatterGen-mp20-base,TbHoCu2_relaxed.cif,-0.00030200928,-0.4130190895094366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbHoCu2_relaxed.cif,-0.23072152,TbHoCu2,8.0,0.0
MatterGen-mp20-base,TaCu3F14_relaxed.cif,0.999972,-0.0937827705984076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaCu3F14_relaxed.cif,-2.305895,TaCu3F14,1.8888888888888888,1.1967032904743342
MatterGen-mp20-base,Tm(Ge2Te3)2_relaxed.cif,0.99851906,-0.0423153985439737,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm(Ge2Te3)2_relaxed.cif,-0.4431435,Tm(Ge2Te3)2,3.8181818181818183,1.4024771473219555
MatterGen-mp20-base,Ti2BeIr_relaxed.cif,-0.0006766431,-2.7949775033874755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2BeIr_relaxed.cif,-0.64702123,Ti2BeIr,10.0,0.0
MatterGen-mp20-base,Ti5Si5BIr7_relaxed.cif,0.00029568747,-0.0121989606226007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Si5BIr7_relaxed.cif,-0.8978355,Ti5Si5BIr7,4.166666666666667,2.1666666666666665
MatterGen-mp20-base,V(CrP2)3_relaxed.cif,-0.0006433204,-0.2632164213913654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V(CrP2)3_relaxed.cif,-0.5077926,V(CrP2)3,6.2,1.077032961426901
MatterGen-mp20-base,TbCu4_relaxed.cif,-0.0006668754,-8.659548491327722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCu4_relaxed.cif,-0.202198,TbCu4,5.8,2.925747767665559
MatterGen-mp20-base,Tb5Os9_relaxed.cif,-0.0006811097,-0.0342604885311075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Os9_relaxed.cif,-0.2559998,Tb5Os9,6.5,3.017804310611087
MatterGen-mp20-base,TiNiGe3_relaxed.cif,-0.00049664825,-0.0587460681826815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNiGe3_relaxed.cif,-0.36354658,TiNiGe3,4.7,1.8466185312619388
MatterGen-mp20-base,Te2MoW3SeS5_relaxed.cif,-0.0016853139,-4.289897816416392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te2MoW3SeS5_relaxed.cif,-0.85244167,Te2MoW3SeS5,4.0,1.4142135623730951
MatterGen-mp20-base,TaBe4_relaxed.cif,-0.0022649094,-0.4689381728152489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaBe4_relaxed.cif,-0.19657402,TaBe4,5.1,4.0853396431631
MatterGen-mp20-base,Ta7Si8Ru3_relaxed.cif,0.0011629276,-0.0204131318413924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta7Si8Ru3_relaxed.cif,-0.6050398,Ta7Si8Ru3,4.222222222222222,1.8425693279752222
MatterGen-mp20-base,Tm6Al2Ga7Ge_relaxed.cif,-0.00048799813,-0.0013711175458655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm6Al2Ga7Ge_relaxed.cif,-0.5989825,Tm6Al2Ga7Ge,6.25,2.48746859276655
MatterGen-mp20-base,TmPd_relaxed.cif,0.00010148063,-1.213560009355123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmPd_relaxed.cif,-0.9248992,TmPd,8.0,0.0
MatterGen-mp20-base,Ti5SbC2N_relaxed.cif,-0.00134857,-1.3260701229187253e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5SbC2N_relaxed.cif,-1.0443581,Ti5SbC2N,5.333333333333333,2.748737083745107
MatterGen-mp20-base,Ti2Si_relaxed.cif,-0.00024689734,-1.8219726435970986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Si_relaxed.cif,-0.60897446,Ti2Si,8.0,4.242640687119285
MatterGen-mp20-base,Ta3Al5Fe4_relaxed.cif,0.00018277764,-0.5577951555509444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Al5Fe4_relaxed.cif,-0.4020145,Ta3Al5Fe4,4.916666666666667,2.289771944005681
MatterGen-mp20-base,TmAl8Fe3_relaxed.cif,-0.00022258237,-5.8648388432099566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmAl8Fe3_relaxed.cif,-0.40241677,TmAl8Fe3,7.0,1.8257418583505538
MatterGen-mp20-base,Tm2CuO3_relaxed.cif,0.0006661676,-2.036276496914454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2CuO3_relaxed.cif,-3.010873,Tm2CuO3,4.166666666666667,1.5723301886761007
MatterGen-mp20-base,Ta3Co4Si5_relaxed.cif,0.00039414316,-0.0201508830345983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Co4Si5_relaxed.cif,-0.61652255,Ta3Co4Si5,5.25,1.5343293866268306
MatterGen-mp20-base,Tm3CuSn3Ge2_relaxed.cif,-0.00035812706,-0.0997575529688712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3CuSn3Ge2_relaxed.cif,-0.55456126,Tm3CuSn3Ge2,5.111111111111111,3.2470309324894346
MatterGen-mp20-base,TaMn4Ru3_relaxed.cif,-0.0017973632,-0.053893865486366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMn4Ru3_relaxed.cif,-0.10153377,TaMn4Ru3,8.0,0.0
MatterGen-mp20-base,Ti2Fe11_relaxed.cif,-0.0018592365,-1.4862820365225713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Fe11_relaxed.cif,-0.097256474,Ti2Fe11,7.153846153846154,2.4129826371320187
MatterGen-mp20-base,Tm3W2N7_relaxed.cif,0.9995296,-1.0106133149373226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3W2N7_relaxed.cif,-1.3118879,Tm3W2N7,2.9166666666666665,1.9773017529507788
MatterGen-mp20-base,Ti3O7_relaxed.cif,1.0029134,-0.323878517009061,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3O7_relaxed.cif,-2.8422623,Ti3O7,2.2,1.077032961426901
MatterGen-mp20-base,V(CrSe2)2_relaxed.cif,-0.003128402,-1.936400506890121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V(CrSe2)2_relaxed.cif,-0.632092,V(CrSe2)2,5.142857142857143,0.8329931278350429
MatterGen-mp20-base,Tb2Fe3Mo4C5_relaxed.cif,-1.6860664e-05,-3.5112415921962623,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Fe3Mo4C5_relaxed.cif,-0.1477732,Tb2Fe3Mo4C5,2.857142857142857,1.124858267715973
MatterGen-mp20-base,Ti3Fe2O5F8_relaxed.cif,1.002266,-0.5837963130519613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Fe2O5F8_relaxed.cif,-3.1763268,Ti3Fe2O5F8,2.6666666666666665,1.247219128924647
MatterGen-mp20-base,TiMo(O2F)2_relaxed.cif,1.0005479,-0.585608159753971,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiMo(O2F)2_relaxed.cif,-2.850564,TiMo(O2F)2,1.5,0.7071067811865476
MatterGen-mp20-base,Tb3Nb2VO14_relaxed.cif,0.99996674,-0.8246964588153755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Nb2VO14_relaxed.cif,-2.9897287,Tb3Nb2VO14,2.1,1.7291616465790585
MatterGen-mp20-base,TiNbFe4_relaxed.cif,-0.0005225949,-1.5723773451008216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNbFe4_relaxed.cif,-0.24146876,TiNbFe4,9.333333333333334,4.714045207910316
MatterGen-mp20-base,TiBiF6_relaxed.cif,0.0060513727,-0.1420413362051842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiBiF6_relaxed.cif,-3.2733586,TiBiF6,2.25,2.165063509461097
MatterGen-mp20-base,TiCuSe2_relaxed.cif,0.00056792423,-9.578011306830257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCuSe2_relaxed.cif,-0.6660775,TiCuSe2,6.0,0.0
MatterGen-mp20-base,Ti2Cu5Si2_relaxed.cif,-0.00017013028,-2.1261602711368983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Cu5Si2_relaxed.cif,-0.26707116,Ti2Cu5Si2,7.333333333333333,2.6246692913372702
MatterGen-mp20-base,Tm3(NiGe)4_relaxed.cif,-0.0009486824,-1.3094911866455356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3(NiGe)4_relaxed.cif,-0.7107034,Tm3(NiGe)4,6.181818181818182,3.613564893518507
MatterGen-mp20-base,Tb2Ho2CdTeS6_relaxed.cif,1.0004224,-0.0187299716741013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ho2CdTeS6_relaxed.cif,-2.0405173,Tb2Ho2CdTeS6,4.916666666666667,1.114924013354971
MatterGen-mp20-base,Ti2MnVO8_relaxed.cif,-0.00043492764,-0.7725618720985309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2MnVO8_relaxed.cif,-2.7916038,Ti2MnVO8,4.0,1.4142135623730951
MatterGen-mp20-base,TiZn6InSn3_relaxed.cif,-0.0006866008,-2.393185063415966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiZn6InSn3_relaxed.cif,-0.110362574,TiZn6InSn3,5.818181818181818,1.0285189544531599
MatterGen-mp20-base,TiMnPt2_relaxed.cif,-0.0016252212,-8.376384636828179e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiMnPt2_relaxed.cif,-0.7147441,TiMnPt2,12.0,0.0
MatterGen-mp20-base,Tb3Au5_relaxed.cif,-4.0456653e-06,-0.0179333242390508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Au5_relaxed.cif,-0.8605273,Tb3Au5,9.125,1.4523687548277813
MatterGen-mp20-base,TbGa2Ir_relaxed.cif,-0.00040795654,2.7506721372635658e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbGa2Ir_relaxed.cif,-0.78241205,TbGa2Ir,6.5,2.0615528128088303
MatterGen-mp20-base,Te5Mo4Se3_relaxed.cif,0.0007936582,-0.0158080212378463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te5Mo4Se3_relaxed.cif,-0.6702553,Te5Mo4Se3,3.25,0.4330127018922193
MatterGen-mp20-base,Ti5Al2Ga_relaxed.cif,-0.00076121837,-9.203547695573181e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Al2Ga_relaxed.cif,-0.37716538,Ti5Al2Ga,12.0,0.0
MatterGen-mp20-base,Tm2SiNiGe2_relaxed.cif,-0.00040851533,-8.855416548835383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2SiNiGe2_relaxed.cif,-0.76526356,Tm2SiNiGe2,6.0,4.242640687119285
MatterGen-mp20-base,Tb3Ag_relaxed.cif,-1.6923994e-05,-4.95995616051545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Ag_relaxed.cif,-0.17364983,Tb3Ag,6.0,1.4142135623730951
MatterGen-mp20-base,TbYbTe2_relaxed.cif,0.001493562,-2.0399859404070932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbYbTe2_relaxed.cif,-1.7592477,TbYbTe2,6.0,0.0
MatterGen-mp20-base,TlGaS2_relaxed.cif,0.99872756,-0.709411204436142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlGaS2_relaxed.cif,-0.8721019,TlGaS2,4.5,1.5
MatterGen-mp20-base,Tb3Ce(Al4Si3)2_relaxed.cif,0.00048717856,-1.2918719380912749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Ce(Al4Si3)2_relaxed.cif,-0.4125373,Tb3Ce(Al4Si3)2,6.055555555555555,3.099681385458516
MatterGen-mp20-base,TmAl5Co2_relaxed.cif,-0.0003042817,-1.4569801853827932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmAl5Co2_relaxed.cif,-0.54004323,TmAl5Co2,7.0,3.3166247903554
MatterGen-mp20-base,TmBRh3_relaxed.cif,-0.00058167055,-2.3339563318006626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmBRh3_relaxed.cif,-0.80773056,TmBRh3,4.8,3.919183588453085
MatterGen-mp20-base,Tb3H_relaxed.cif,-0.00080651045,-4.380589919406023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3H_relaxed.cif,-0.13212416,Tb3H,2.5,0.8660254037844386
MatterGen-mp20-base,Ti2Al3FeO10_relaxed.cif,1.0011547,-0.3511402254384135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Al3FeO10_relaxed.cif,-3.1751542,Ti2Al3FeO10,3.1875,1.5090870584562046
MatterGen-mp20-base,TbY5NiGe12_relaxed.cif,-0.0010656752,-0.8072725321141154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbY5NiGe12_relaxed.cif,-0.663061,TbY5NiGe12,5.157894736842105,3.4680975809548573
MatterGen-mp20-base,TmTiOs2_relaxed.cif,-0.0012000576,-5.4667259947222984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmTiOs2_relaxed.cif,-0.40482128,TmTiOs2,8.0,0.0
MatterGen-mp20-base,Te4W3Se3S2_relaxed.cif,0.20629671,-3.0085956091041672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4W3Se3S2_relaxed.cif,-0.5920267,Te4W3Se3S2,3.8333333333333335,1.5723301886761005
MatterGen-mp20-base,TlCo3NiSnSe8_relaxed.cif,4.438311e-05,-7.326512565518662e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCo3NiSnSe8_relaxed.cif,-0.2830785,TlCo3NiSnSe8,4.285714285714286,1.4846149779161808
MatterGen-mp20-base,Ti3SiBC2_relaxed.cif,-0.0010706037,-0.0789651828462869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3SiBC2_relaxed.cif,-0.8044791,Ti3SiBC2,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,TiFeNi2SnO7_relaxed.cif,1.0020742,-0.6535520835039176,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiFeNi2SnO7_relaxed.cif,-1.9518954,TiFeNi2SnO7,3.4166666666666665,1.1149240133549712
MatterGen-mp20-base,Tm2H6O7_relaxed.cif,0.9985889,-0.3998433556579317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2H6O7_relaxed.cif,-2.1559799,Tm2H6O7,1.8,1.6812693617224657
MatterGen-mp20-base,TbTm2Al6Si3Pt2_relaxed.cif,0.0008297786,-0.0405140058195039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTm2Al6Si3Pt2_relaxed.cif,-0.72266054,TbTm2Al6Si3Pt2,6.285714285714286,5.146823867043378
MatterGen-mp20-base,Ti5Cr2N7O_relaxed.cif,0.00072411075,-0.0659961563238135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Cr2N7O_relaxed.cif,-1.5570877,Ti5Cr2N7O,4.933333333333334,1.0624918300339485
MatterGen-mp20-base,TbZr9(GeSb)4_relaxed.cif,0.00046741962,-1.2063632649607968e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbZr9(GeSb)4_relaxed.cif,-0.8214543,TbZr9(GeSb)4,7.555555555555555,1.1653431646335017
MatterGen-mp20-base,Ti2Ni7GeAs2_relaxed.cif,-0.00046842173,-0.0371623427550496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Ni7GeAs2_relaxed.cif,-0.5178746,Ti2Ni7GeAs2,8.5,3.926406329796582
MatterGen-mp20-base,Ti2NO_relaxed.cif,-0.0018549077,-1.991074607060213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2NO_relaxed.cif,-2.2110443,Ti2NO,5.0,1.0
MatterGen-mp20-base,TbGe7_relaxed.cif,-0.0004525259,-0.4741640178024496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbGe7_relaxed.cif,-0.14717244,TbGe7,12.0,0.0
MatterGen-mp20-base,Tb(SiPd)2_relaxed.cif,0.00072380155,-4.2706123760626966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb(SiPd)2_relaxed.cif,-0.92000926,Tb(SiPd)2,6.8,4.621688003316537
MatterGen-mp20-base,TbZrPd2_relaxed.cif,-5.3346157e-06,-0.9794353095835264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbZrPd2_relaxed.cif,-0.7728021,TbZrPd2,8.0,0.0
MatterGen-mp20-base,TlCoO2_relaxed.cif,0.00017983466,-0.0850357002924295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCoO2_relaxed.cif,-1.1829466,TlCoO2,3.3333333333333335,1.4337208778404378
MatterGen-mp20-base,Ta2TiBi3O10_relaxed.cif,1.0001501,-0.915285642270668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta2TiBi3O10_relaxed.cif,-2.6509821,Ta2TiBi3O10,2.0625,1.5194057226429023
MatterGen-mp20-base,TbSiPd4_relaxed.cif,0.0004266426,-4.4280357802775656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSiPd4_relaxed.cif,-0.84193623,TbSiPd4,7.0,1.0
MatterGen-mp20-base,Tb3Mn3(NiP2)4_relaxed.cif,-0.00087493286,-2.157682017442599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Mn3(NiP2)4_relaxed.cif,-0.87807775,Tb3Mn3(NiP2)4,5.888888888888889,2.5361582690029616
MatterGen-mp20-base,TmCo3Si2_relaxed.cif,-0.00019872189,-1.5888908979168876e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmCo3Si2_relaxed.cif,-0.7171496,TmCo3Si2,7.0,5.0
MatterGen-mp20-base,Ti5V5Si7Ru3_relaxed.cif,0.0005444065,-1.6395712425371405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5V5Si7Ru3_relaxed.cif,-0.7084342,Ti5V5Si7Ru3,8.1,1.972308292331602
MatterGen-mp20-base,Te6Se2I3Br_relaxed.cif,0.99981725,-0.5460370222602734,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te6Se2I3Br_relaxed.cif,-0.37750256,Te6Se2I3Br,2.75,1.299038105676658
MatterGen-mp20-base,TbFe8O11_relaxed.cif,0.9985932,-0.2369680300910831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbFe8O11_relaxed.cif,-1.9017769,TbFe8O11,3.65,1.2757350822173072
MatterGen-mp20-base,Tl2Ag3As(PO6)2_relaxed.cif,0.00068454444,-0.1081183617120164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Ag3As(PO6)2_relaxed.cif,-1.5977242,Tl2Ag3As(PO6)2,2.25,1.5451537140362444
MatterGen-mp20-base,Tl2Bi(SeBr2)2_relaxed.cif,0.9993992,-0.5607930758495959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Bi(SeBr2)2_relaxed.cif,-0.7607169,Tl2Bi(SeBr2)2,2.7222222222222223,1.6263645742560497
MatterGen-mp20-base,TbNdHg2_relaxed.cif,-0.0013664775,-4.024201926866478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbNdHg2_relaxed.cif,-0.465035,TbNdHg2,8.0,0.0
MatterGen-mp20-base,TbPrZr2O8_relaxed.cif,0.99618065,-3.531828348668782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbPrZr2O8_relaxed.cif,-3.5010922,TbPrZr2O8,3.3333333333333335,2.6874192494328497
MatterGen-mp20-base,Tb2NiRh_relaxed.cif,-0.0011105612,-2.2901469484815907e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2NiRh_relaxed.cif,-0.6309971,Tb2NiRh,8.0,0.0
MatterGen-mp20-base,TlVS2_relaxed.cif,0.00018561631,-3.1884663907862896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlVS2_relaxed.cif,-0.9914094,TlVS2,6.0,3.6742346141747673
MatterGen-mp20-base,Tb2NdEu2Ga5Ge6_relaxed.cif,-0.00011880696,-1.0208507418796646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2NdEu2Ga5Ge6_relaxed.cif,-0.61288965,Tb2NdEu2Ga5Ge6,6.875,3.1598061649411346
MatterGen-mp20-base,Te4Mo2W_relaxed.cif,-0.0021165386,-3.476182808483676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4Mo2W_relaxed.cif,-0.06698659,Te4Mo2W,4.285714285714286,1.4846149779161806
MatterGen-mp20-base,Tb5Ga2Co5_relaxed.cif,-0.0012793541,-0.021106193374393,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Ga2Co5_relaxed.cif,-0.3453511,Tb5Ga2Co5,4.5,2.140872096444188
MatterGen-mp20-base,Te(MoSe)2_relaxed.cif,0.0007800907,-0.0351879186619597,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te(MoSe)2_relaxed.cif,-0.66216385,Te(MoSe)2,3.933333333333333,0.7717224601860151
MatterGen-mp20-base,Tl2Ag3S3I2_relaxed.cif,0.0032156594,-1.8498195423108108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Ag3S3I2_relaxed.cif,-0.42846736,Tl2Ag3S3I2,2.6,1.0198039027185568
MatterGen-mp20-base,Tb3Y(MnSi2)3_relaxed.cif,-0.00012752414,-0.0540118119785327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Y(MnSi2)3_relaxed.cif,-0.6434159,Tb3Y(MnSi2)3,5.3076923076923075,2.12619614785927
MatterGen-mp20-base,Tb4SmMg_relaxed.cif,-0.0006002188,-0.4152727021685374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb4SmMg_relaxed.cif,0.009463042,Tb4SmMg,12.0,0.0
MatterGen-mp20-base,Tb2SiNi3_relaxed.cif,-0.0007234961,-0.0379309402161359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2SiNi3_relaxed.cif,-0.6180209,Tb2SiNi3,4.583333333333333,1.7057907908715602
MatterGen-mp20-base,Tl2In4Cu_relaxed.cif,-0.00097513944,-0.0820150478303212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2In4Cu_relaxed.cif,0.02753453,Tl2In4Cu,2.0,1.1952286093343936
MatterGen-mp20-base,Tm3Al8Fe_relaxed.cif,0.0002949834,-2.388057166401382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3Al8Fe_relaxed.cif,-0.39353293,Tm3Al8Fe,9.333333333333334,2.748737083745107
MatterGen-mp20-base,Tb7C9_relaxed.cif,0.00048165023,-0.0471356358730899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb7C9_relaxed.cif,-0.2672457,Tb7C9,3.25,2.0463381929681126
MatterGen-mp20-base,Ti3V2Co2O13_relaxed.cif,1.0008807,-0.6519437568792041,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3V2Co2O13_relaxed.cif,-2.614619,Ti3V2Co2O13,2.5,1.118033988749895
MatterGen-mp20-base,Tb2DyFe9_relaxed.cif,-0.0012746528,-1.2931363345424964e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2DyFe9_relaxed.cif,-0.08426057,Tb2DyFe9,6.666666666666667,1.5456030825826175
MatterGen-mp20-base,TbSmGe6O_relaxed.cif,0.001577869,-0.3873348668255574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSmGe6O_relaxed.cif,-0.85163283,TbSmGe6O,3.5555555555555554,0.9558139185602919
MatterGen-mp20-base,TmMgAl_relaxed.cif,3.485754e-05,-7.597713388343572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmMgAl_relaxed.cif,-0.25737175,TmMgAl,6.666666666666667,5.185449728701348
MatterGen-mp20-base,Ti2SiOsC_relaxed.cif,-0.00085347146,-0.0362753249400954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2SiOsC_relaxed.cif,-0.7129384,Ti2SiOsC,3.0,2.756809750418044
MatterGen-mp20-base,Tl(AgCl4)2_relaxed.cif,0.9992603,-8.431730267781119e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl(AgCl4)2_relaxed.cif,-0.9115169,Tl(AgCl4)2,1.8181818181818181,1.113404428537808
MatterGen-mp20-base,Tl(BO2)3_relaxed.cif,1.0029018,-0.3797136506862894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl(BO2)3_relaxed.cif,-2.3731308,Tl(BO2)3,2.6,1.0198039027185568
MatterGen-mp20-base,TmTa2Fe3_relaxed.cif,-8.72463e-05,-0.9573459974684784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmTa2Fe3_relaxed.cif,-0.04787031,TmTa2Fe3,6.166666666666667,1.674979270186815
MatterGen-mp20-base,Ti2Mn4Sn3_relaxed.cif,-0.000690192,-1.31865151933386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Mn4Sn3_relaxed.cif,-0.032057554,Ti2Mn4Sn3,5.555555555555555,1.9499920860871383
MatterGen-mp20-base,TlTeSe2_relaxed.cif,0.0016277581,-0.7440823682683607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlTeSe2_relaxed.cif,-0.35651886,TlTeSe2,2.25,1.6393596310755
MatterGen-mp20-base,Tm3CdPd6_relaxed.cif,-0.00046220794,-1.7484179067036791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3CdPd6_relaxed.cif,-0.8315363,Tm3CdPd6,7.2,1.1661903789690602
MatterGen-mp20-base,Ta3Fe3Si2_relaxed.cif,0.0005651675,-1.5389762303148076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Fe3Si2_relaxed.cif,-0.4782489,Ta3Fe3Si2,6.375,0.9921567416492215
MatterGen-mp20-base,Tb2PrMg_relaxed.cif,-0.00044052675,-1.5248092105259583,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2PrMg_relaxed.cif,-0.011121169,Tb2PrMg,12.0,0.0
MatterGen-mp20-base,TmGaRu2_relaxed.cif,-0.0012710989,-1.053768191669857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmGaRu2_relaxed.cif,-0.42882678,TmGaRu2,8.0,0.0
MatterGen-mp20-base,TbBi2Se_relaxed.cif,-0.0010042638,-0.8322401952722591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbBi2Se_relaxed.cif,-0.77479494,TbBi2Se,4.0,0.0
MatterGen-mp20-base,V(ReSi)2_relaxed.cif,-0.0002653934,-0.0533212195020125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V(ReSi)2_relaxed.cif,-0.4035133,V(ReSi)2,5.8,2.039607805437114
MatterGen-mp20-base,Tl3Cu3HSeO10_relaxed.cif,0.0013331398,-0.1455516378386998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3Cu3HSeO10_relaxed.cif,-1.0742952,Tl3Cu3HSeO10,2.388888888888889,1.296957503325417
MatterGen-mp20-base,TaBe5Mo_relaxed.cif,-0.00049330294,-2.0954801482011362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaBe5Mo_relaxed.cif,-0.2646845,TaBe5Mo,4.714285714285714,1.9059520091609048
MatterGen-mp20-base,Tm2AlCu_relaxed.cif,0.00020610914,-1.0472300922803166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2AlCu_relaxed.cif,-0.31315613,Tm2AlCu,8.0,0.0
MatterGen-mp20-base,Ti2BiRh_relaxed.cif,-0.0024380162,-7.70703921995091e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2BiRh_relaxed.cif,-0.3928181,Ti2BiRh,10.0,1.4142135623730951
MatterGen-mp20-base,TeMo3(SeS3)2_relaxed.cif,0.032775216,-1.9511811016349765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo3(SeS3)2_relaxed.cif,-1.0022252,TeMo3(SeS3)2,3.6666666666666665,1.4337208778404378
MatterGen-mp20-base,Ta3TiC4_relaxed.cif,-0.0009929016,-2.5969941453175614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3TiC4_relaxed.cif,-0.6335034,Ta3TiC4,6.0,0.0
MatterGen-mp20-base,TlPd2S_relaxed.cif,-0.0009906255,-1.6265632544654758,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPd2S_relaxed.cif,-0.37096316,TlPd2S,5.0,1.0
MatterGen-mp20-base,Tb2Si5H_relaxed.cif,-0.00024265051,-3.4923386416423354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Si5H_relaxed.cif,-0.37038818,Tb2Si5H,3.75,2.7271780286589284
MatterGen-mp20-base,Ti2GaPd_relaxed.cif,-0.00031209737,-1.029593189417958e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2GaPd_relaxed.cif,-0.5666039,Ti2GaPd,12.0,0.0
MatterGen-mp20-base,TiVGeRu_relaxed.cif,-0.00021598488,-1.476458237899023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiVGeRu_relaxed.cif,-0.46811655,TiVGeRu,8.0,0.0
MatterGen-mp20-base,Ti3PbC_relaxed.cif,-0.0010366701,-1.449684158746274e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3PbC_relaxed.cif,-0.49791735,Ti3PbC,4.8,3.919183588453085
MatterGen-mp20-base,TaRu2W_relaxed.cif,-0.0005628392,-1.6605665159054328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaRu2W_relaxed.cif,-0.25018954,TaRu2W,12.0,0.0
MatterGen-mp20-base,Tb2Ge6Os_relaxed.cif,-0.00059416145,-0.1542764733709785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ge6Os_relaxed.cif,-0.46453857,Tb2Ge6Os,6.0,3.858612300930075
MatterGen-mp20-base,TmB2WC_relaxed.cif,-0.0011834204,-0.6906737022069469,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmB2WC_relaxed.cif,-0.54483557,TmB2WC,4.4,3.006659275674582
MatterGen-mp20-base,Ti3Si9Mo4_relaxed.cif,0.00034353137,-0.0711378790884705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Si9Mo4_relaxed.cif,-0.5361862,Ti3Si9Mo4,8.5,1.3228756555322954
MatterGen-mp20-base,Tm3Cu2Sn7_relaxed.cif,-8.24146e-05,-0.0214894057767374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3Cu2Sn7_relaxed.cif,-0.37633204,Tm3Cu2Sn7,11.666666666666666,0.74535599249993
MatterGen-mp20-base,Ti2W_relaxed.cif,7.688999e-06,-0.2804384753689248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2W_relaxed.cif,-0.07216072,Ti2W,7.666666666666667,0.4714045207910317
MatterGen-mp20-base,Tl4InF5_relaxed.cif,1.0008469,-1.037447177027489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl4InF5_relaxed.cif,-2.033865,Tl4InF5,2.2,0.8717797887081347
MatterGen-mp20-base,TiFe3_relaxed.cif,-0.0018706508,-1.5813245047586117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiFe3_relaxed.cif,-0.23559187,TiFe3,8.0,0.0
MatterGen-mp20-base,Tm5Fe(CuO5)2_relaxed.cif,1.0007627,-0.065665992972663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm5Fe(CuO5)2_relaxed.cif,-3.1342444,Tm5Fe(CuO5)2,3.5,1.5723301886761007
MatterGen-mp20-base,Tb2Co15B_relaxed.cif,-0.0014629513,-0.0206927761638985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Co15B_relaxed.cif,-0.10118768,Tb2Co15B,5.555555555555555,3.989182904670276
MatterGen-mp20-base,Tm(AlNi)2_relaxed.cif,-0.0004050471,-1.7774249266060728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm(AlNi)2_relaxed.cif,-0.6561174,Tm(AlNi)2,6.8,4.621688003316537
MatterGen-mp20-base,Te6PbAuSe_relaxed.cif,-0.0013825372,-0.4518869635156307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te6PbAuSe_relaxed.cif,-0.40296614,Te6PbAuSe,4.777777777777778,1.4740554623801776
MatterGen-mp20-base,Tb2Mg4Sn3_relaxed.cif,-0.0004874766,-0.0267350650729683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Mg4Sn3_relaxed.cif,-0.4245669,Tb2Mg4Sn3,6.666666666666667,1.247219128924647
MatterGen-mp20-base,Tb2CuSi2Ge_relaxed.cif,0.00043955445,-1.2111773554353213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2CuSi2Ge_relaxed.cif,-0.69796765,Tb2CuSi2Ge,6.0,4.242640687119285
MatterGen-mp20-base,TlPb4_relaxed.cif,-0.0014932491,-4.42207805614829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPb4_relaxed.cif,-0.03562945,TlPb4,12.0,0.0
MatterGen-mp20-base,Tb4Fe5Si3_relaxed.cif,-0.00020723045,-0.0501466718966095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb4Fe5Si3_relaxed.cif,-0.43937257,Tb4Fe5Si3,5.916666666666667,2.722080495176846
MatterGen-mp20-base,Tl4AuSe3_relaxed.cif,0.99941444,-1.309631924810994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl4AuSe3_relaxed.cif,-0.293735,Tl4AuSe3,2.875,1.4523687548277813
MatterGen-mp20-base,TbAgS2_relaxed.cif,1.000625,-0.4708807558140107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbAgS2_relaxed.cif,-1.664833,TbAgS2,5.5,0.5
MatterGen-mp20-base,Tl2CdBi_relaxed.cif,-0.0009757355,-0.3265375821319106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2CdBi_relaxed.cif,-0.01002273,Tl2CdBi,12.0,0.0
MatterGen-mp20-base,Ti2CdFe_relaxed.cif,-0.0010091476,-4.5194990443281854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2CdFe_relaxed.cif,0.11152381,Ti2CdFe,8.0,0.0
MatterGen-mp20-base,TiBi(PdS4)2_relaxed.cif,0.9983667,-0.0697414123927156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiBi(PdS4)2_relaxed.cif,-0.8542403,TiBi(PdS4)2,3.0833333333333335,1.70579079087156
MatterGen-mp20-base,Ti2(MnSn)7_relaxed.cif,-0.0003766492,-0.0492900995283353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2(MnSn)7_relaxed.cif,-0.05325474,Ti2(MnSn)7,5.75,2.25
MatterGen-mp20-base,Ta3Fe4Si2Ni3_relaxed.cif,-0.0008328296,-0.0466258374239202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Fe4Si2Ni3_relaxed.cif,-0.42925945,Ta3Fe4Si2Ni3,9.083333333333334,4.424521317486096
MatterGen-mp20-base,TaIn_relaxed.cif,0.000490617,-1.1043450114955755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaIn_relaxed.cif,0.11430967,TaIn,12.0,0.0
MatterGen-mp20-base,Ta3TiFe5Ni4_relaxed.cif,-0.0006873086,-0.0222575512882821,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3TiFe5Ni4_relaxed.cif,-0.2560255,Ta3TiFe5Ni4,9.0,2.1483446221182985
MatterGen-mp20-base,Ta5Ni2As5_relaxed.cif,0.0007075928,-6.239922802686223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta5Ni2As5_relaxed.cif,-0.4428364,Ta5Ni2As5,5.0,1.6832508230603465
MatterGen-mp20-base,TiMnRh2_relaxed.cif,-0.0016995557,-1.1189050888515657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiMnRh2_relaxed.cif,-0.58922225,TiMnRh2,8.0,0.0
MatterGen-mp20-base,TiZn(PO4)2_relaxed.cif,0.9986267,-1.0084698808105483,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiZn(PO4)2_relaxed.cif,-2.7710507,TiZn(PO4)2,1.6666666666666667,1.0274023338281628
MatterGen-mp20-base,Tm2Mn4B4TeI_relaxed.cif,-0.0013380274,-1.1458835725738947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Mn4B4TeI_relaxed.cif,-0.6536047,Tm2Mn4B4TeI,4.0,1.1547005383792515
MatterGen-mp20-base,TaBMo2_relaxed.cif,-0.0002473928,-6.49310128362091,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaBMo2_relaxed.cif,-0.31862932,TaBMo2,4.0,2.449489742783178
MatterGen-mp20-base,TbNd(FeSi)2_relaxed.cif,-0.0006091073,-1.3114255400249745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbNd(FeSi)2_relaxed.cif,-0.5544907,TbNd(FeSi)2,5.666666666666667,1.699673171197595
MatterGen-mp20-base,Te6Mo2WS3_relaxed.cif,-0.0012964457,-2.9465075016467206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te6Mo2WS3_relaxed.cif,-0.8320981,Te6Mo2WS3,4.083333333333333,1.7057907908715597
MatterGen-mp20-base,TiMn2Sb_relaxed.cif,-0.0020461157,-1.6569916412745624e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiMn2Sb_relaxed.cif,-0.28535423,TiMn2Sb,8.0,0.0
MatterGen-mp20-base,Ti2IrOs_relaxed.cif,-0.001399193,-8.691205100492906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2IrOs_relaxed.cif,-0.8432857,Ti2IrOs,8.0,0.0
MatterGen-mp20-base,TaTi4Al2O13_relaxed.cif,0.99943554,-0.9502794673110794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaTi4Al2O13_relaxed.cif,-3.4044266,TaTi4Al2O13,2.7,1.307669683062202
MatterGen-mp20-base,TbHoPt2_relaxed.cif,-0.0013021193,-0.6897041555093795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbHoPt2_relaxed.cif,-1.2473148,TbHoPt2,8.0,0.0
MatterGen-mp20-base,TiZn2Ag_relaxed.cif,-0.0007394664,-0.4220411584291395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiZn2Ag_relaxed.cif,-0.1162847,TiZn2Ag,8.0,0.0
MatterGen-mp20-base,Ti5AlIn_relaxed.cif,-0.0008994192,-7.807415850377605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5AlIn_relaxed.cif,-0.22493428,Ti5AlIn,11.571428571428571,0.4948716593053935
MatterGen-mp20-base,TlMoOF5_relaxed.cif,0.99811137,-2.1549523443625755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlMoOF5_relaxed.cif,-2.4565337,TlMoOF5,1.25,0.6614378277661477
MatterGen-mp20-base,Tl2PbF5_relaxed.cif,1.0025065,-8.67074250956711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2PbF5_relaxed.cif,-2.3528767,Tl2PbF5,2.875,1.6909686573085854
MatterGen-mp20-base,Tb2MnFeO6_relaxed.cif,1.0007936,-0.3954943141471349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2MnFeO6_relaxed.cif,-2.9316597,Tb2MnFeO6,3.4,2.0591260281974
MatterGen-mp20-base,TiMn8Fe2Si3_relaxed.cif,-0.0018861927,-0.0212008631954698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiMn8Fe2Si3_relaxed.cif,-0.32596552,TiMn8Fe2Si3,7.928571428571429,0.25753937681885636
MatterGen-mp20-base,TeMo3W2SeS5_relaxed.cif,-0.0015722923,-5.717625252242216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo3W2SeS5_relaxed.cif,-0.7865478,TeMo3W2SeS5,3.75,1.299038105676658
MatterGen-mp20-base,Te3Mo3WS5_relaxed.cif,-0.00034293905,-7.380286416094223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Mo3WS5_relaxed.cif,-0.67629004,Te3Mo3WS5,4.5,1.5
MatterGen-mp20-base,Tl2NiPd5_relaxed.cif,-0.001124233,-6.849514076166151e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2NiPd5_relaxed.cif,-0.16776493,Tl2NiPd5,12.0,0.0
MatterGen-mp20-base,Tb7FeGe8_relaxed.cif,-0.00023123622,5.850585056219479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb7FeGe8_relaxed.cif,-0.80136406,Tb7FeGe8,4.125,1.964529205687714
MatterGen-mp20-base,TiCoPd5_relaxed.cif,-0.0007039979,-0.0478904588720301,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCoPd5_relaxed.cif,-0.41675177,TiCoPd5,12.0,0.0
MatterGen-mp20-base,Ti3CuO6_relaxed.cif,0.001311671,-2.9101679565664,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3CuO6_relaxed.cif,-2.9419758,Ti3CuO6,3.3,1.2688577540449522
MatterGen-mp20-base,Ti3InI15_relaxed.cif,0.99926746,-0.1013100634295291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3InI15_relaxed.cif,-0.9198406,Ti3InI15,1.5789473684210527,1.1385951396202072
MatterGen-mp20-base,Tb(SiPt)2_relaxed.cif,0.0002675727,7.153129927939946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb(SiPt)2_relaxed.cif,-1.0538536,Tb(SiPt)2,6.8,4.621688003316537
MatterGen-mp20-base,TlPb3S4_relaxed.cif,0.99760866,-0.0117586479617551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPb3S4_relaxed.cif,-0.74186194,TlPb3S4,5.625,0.9921567416492215
MatterGen-mp20-base,TbCoGe3_relaxed.cif,-0.00041811168,-0.1219565758939889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCoGe3_relaxed.cif,-0.57081556,TbCoGe3,4.6,4.409081537009721
MatterGen-mp20-base,TbTi3(FeB)8_relaxed.cif,-0.001142174,-2.5854429076770806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTi3(FeB)8_relaxed.cif,-0.5574944,TbTi3(FeB)8,4.75,2.878801834096956
MatterGen-mp20-base,Tb11CoSi6_relaxed.cif,-0.00038306788,-8.697568457470058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb11CoSi6_relaxed.cif,-0.6219557,Tb11CoSi6,4.777777777777778,2.5507200629442215
MatterGen-mp20-base,TmOsRu_relaxed.cif,-0.001441583,-3.9842541403744135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmOsRu_relaxed.cif,-0.3855853,TmOsRu,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Te3O7_relaxed.cif,0.00010326132,-1.9799755684604985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3O7_relaxed.cif,-1.4236791,Te3O7,2.8,1.32664991614216
MatterGen-mp20-base,Ti2MnHO6_relaxed.cif,0.9967482,-2.4404919378552026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2MnHO6_relaxed.cif,-2.7527475,Ti2MnHO6,2.8,1.661324772583615
MatterGen-mp20-base,Tb2MnFe_relaxed.cif,-0.0023771115,-1.5678038354747663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2MnFe_relaxed.cif,0.25895482,Tb2MnFe,8.0,0.0
MatterGen-mp20-base,Te2Ir2S_relaxed.cif,-0.00086933,-0.0597932317869172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te2Ir2S_relaxed.cif,-0.51100767,Te2Ir2S,4.0,1.0954451150103321
MatterGen-mp20-base,Tm5(RuC)3_relaxed.cif,-0.00089847296,-0.1465200291940783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm5(RuC)3_relaxed.cif,-0.44234234,Tm5(RuC)3,2.1818181818181817,0.385694607919935
MatterGen-mp20-base,TbYS2_relaxed.cif,-0.0029732957,-8.014411836538317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbYS2_relaxed.cif,-2.2625325,TbYS2,6.0,0.0
MatterGen-mp20-base,Ta3Si8Os7_relaxed.cif,9.693578e-05,-0.0193305600114912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Si8Os7_relaxed.cif,-0.45115095,Ta3Si8Os7,5.055555555555555,1.3111581912451051
MatterGen-mp20-base,Tb4(PPd)3_relaxed.cif,-0.00018690154,-0.0187334111275151,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb4(PPd)3_relaxed.cif,-1.2939544,Tb4(PPd)3,4.9,1.9209372712298547
MatterGen-mp20-base,TbNd2Sm_relaxed.cif,-0.00026908517,-0.5261733072857938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbNd2Sm_relaxed.cif,0.017397717,TbNd2Sm,12.0,0.0
MatterGen-mp20-base,TaTiCu2Ag2(SeS)3_relaxed.cif,0.99574065,-0.0518405470182118,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaTiCu2Ag2(SeS)3_relaxed.cif,-0.8214425,TaTiCu2Ag2(SeS)3,3.0,1.0
MatterGen-mp20-base,TmC3_relaxed.cif,0.0018772446,-3.168839967516449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmC3_relaxed.cif,-0.25107962,TmC3,4.5,4.330127018922194
MatterGen-mp20-base,TbMn2Fe2Co(WO6)2_relaxed.cif,0.9993386,-0.1253268028016673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbMn2Fe2Co(WO6)2_relaxed.cif,-2.202546,TbMn2Fe2Co(WO6)2,3.3,1.6155494421403511
MatterGen-mp20-base,Tb3Ga_relaxed.cif,-0.001606606,-0.6158178487412013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Ga_relaxed.cif,-0.25626475,Tb3Ga,12.0,0.0
MatterGen-mp20-base,Ti3FeGe4_relaxed.cif,-0.00041601434,3.320335004391193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3FeGe4_relaxed.cif,-0.515437,Ti3FeGe4,6.625,1.996089927833914
MatterGen-mp20-base,TmBiO4_relaxed.cif,0.99923134,-0.7050792507443725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmBiO4_relaxed.cif,-2.4772413,TmBiO4,3.3333333333333335,1.3743685418725535
MatterGen-mp20-base,Tm2MgTe4_relaxed.cif,1.000327,-0.0462961746746797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2MgTe4_relaxed.cif,-1.4109449,Tm2MgTe4,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,Tb7InS10_relaxed.cif,1.0005779,-0.0215121248738116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb7InS10_relaxed.cif,-2.2374177,Tb7InS10,4.777777777777778,0.9749960430435691
MatterGen-mp20-base,Tb3ScO6_relaxed.cif,1.0009835,-0.7390330837533671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3ScO6_relaxed.cif,-3.9813817,Tb3ScO6,4.4,1.854723699099141
MatterGen-mp20-base,V2CoSe5_relaxed.cif,-4.7653913e-05,-0.1512283133590112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V2CoSe5_relaxed.cif,-0.43988302,V2CoSe5,4.125,1.2686114456365274
MatterGen-mp20-base,Tm2(InCo)3_relaxed.cif,-0.0011365935,-1.095185484416222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2(InCo)3_relaxed.cif,-0.26397517,Tm2(InCo)3,4.25,2.0463381929681126
MatterGen-mp20-base,Tm2Ga5Co2_relaxed.cif,-0.0015197694,-6.278209623140554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Ga5Co2_relaxed.cif,-0.5083133,Tm2Ga5Co2,6.444444444444445,3.9471821485181358
MatterGen-mp20-base,Ta4N5_relaxed.cif,0.00028165802,4.925779224448254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta4N5_relaxed.cif,-1.1352116,Ta4N5,4.444444444444445,1.7708197167232473
MatterGen-mp20-base,TlV2Sn3O4F9_relaxed.cif,1.0012629,-0.3020022208315389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlV2Sn3O4F9_relaxed.cif,-2.5851395,TlV2Sn3O4F9,2.0,1.8353258709644942
MatterGen-mp20-base,Ti2W3_relaxed.cif,0.00059682876,-6.303464761303182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2W3_relaxed.cif,-0.13293901,Ti2W3,8.0,0.0
MatterGen-mp20-base,Tb4Al7_relaxed.cif,0.0003521666,-2.430022189470371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb4Al7_relaxed.cif,-0.42776728,Tb4Al7,7.090909090909091,3.7768323777892707
MatterGen-mp20-base,TiAlCu6_relaxed.cif,0.0005504638,-9.665873726762349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiAlCu6_relaxed.cif,-0.19161385,TiAlCu6,12.0,0.0
MatterGen-mp20-base,Tm5Cd2Au3_relaxed.cif,-0.00012966245,-0.5497117199466589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm5Cd2Au3_relaxed.cif,-0.6616286,Tm5Cd2Au3,5.7,2.6476404589747453
MatterGen-mp20-base,Tl5Hg2Te3_relaxed.cif,0.12302887,-0.3959472147387821,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl5Hg2Te3_relaxed.cif,-0.24418135,Tl5Hg2Te3,6.05,1.532155344604456
MatterGen-mp20-base,TaNbRu2_relaxed.cif,0.00038841367,-3.681588727128374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaNbRu2_relaxed.cif,-0.37211883,TaNbRu2,8.0,0.0
MatterGen-mp20-base,TbAgSn3Au_relaxed.cif,0.00032451004,-0.0319880832951321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbAgSn3Au_relaxed.cif,-0.38952184,TbAgSn3Au,9.0,2.7688746209726918
MatterGen-mp20-base,TiP_relaxed.cif,-0.0008638203,-2.218742405267886e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiP_relaxed.cif,-1.1479551,TiP,8.0,1.0
MatterGen-mp20-base,Ta3Pb_relaxed.cif,0.00078497455,-0.8067039603117335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Pb_relaxed.cif,0.20419404,Ta3Pb,11.5,0.5
MatterGen-mp20-base,Tm3WO10_relaxed.cif,0.99722743,-1.3368904038082303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3WO10_relaxed.cif,-2.5352817,Tm3WO10,2.7142857142857144,1.9059520091609048
MatterGen-mp20-base,TaZnRe2_relaxed.cif,-0.0020136014,-1.5119277447527837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaZnRe2_relaxed.cif,-0.015390083,TaZnRe2,12.0,0.0
MatterGen-mp20-base,Tm2VCrO6_relaxed.cif,0.0044640414,-4.246801208417834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2VCrO6_relaxed.cif,-2.991639,Tm2VCrO6,3.2,0.8717797887081347
MatterGen-mp20-base,Tm2NiP3_relaxed.cif,-0.0007982813,-1.22103868821815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2NiP3_relaxed.cif,-1.2190585,Tm2NiP3,4.416666666666667,3.121386800054674
MatterGen-mp20-base,TmInMoPd_relaxed.cif,-0.00024311617,-8.979638484435523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmInMoPd_relaxed.cif,0.0014128238,TmInMoPd,8.0,0.0
MatterGen-mp20-base,Ti4Se5_relaxed.cif,0.000112108886,-1.199133410085289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4Se5_relaxed.cif,-1.4147838,Ti4Se5,5.333333333333333,0.816496580927726
MatterGen-mp20-base,TiFe4Co4Si2Ge_relaxed.cif,-0.00039944798,-0.7577012455501783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiFe4Co4Si2Ge_relaxed.cif,-0.3762172,TiFe4Co4Si2Ge,8.0,0.816496580927726
MatterGen-mp20-base,Tm4Se3F5_relaxed.cif,1.0001293,-0.1050392898690548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm4Se3F5_relaxed.cif,-3.3067398,Tm4Se3F5,3.6666666666666665,1.699673171197595
MatterGen-mp20-base,TiAl3O6_relaxed.cif,0.00092167035,-0.1662728127241208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiAl3O6_relaxed.cif,-3.3744934,TiAl3O6,3.6,1.624807680927192
MatterGen-mp20-base,Tb(NiAs)2_relaxed.cif,-0.001243081,-1.1182537020038957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb(NiAs)2_relaxed.cif,-0.82411826,Tb(NiAs)2,6.8,4.621688003316537
MatterGen-mp20-base,Ta3N2_relaxed.cif,-0.000799872,-4.7380494762342335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3N2_relaxed.cif,-1.1807534,Ta3N2,4.8,1.1661903789690602
MatterGen-mp20-base,TmZnPt2_relaxed.cif,-0.00037842244,-0.2804897498432318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmZnPt2_relaxed.cif,-0.9723623,TmZnPt2,10.0,1.4142135623730951
MatterGen-mp20-base,TbSm3CoGe7_relaxed.cif,-0.00024008751,-0.041471556358913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSm3CoGe7_relaxed.cif,-0.6959677,TbSm3CoGe7,4.25,3.191786333700926
MatterGen-mp20-base,TbCrO4_relaxed.cif,1.0003409,-1.3005518350966274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCrO4_relaxed.cif,-2.7251358,TbCrO4,2.3333333333333335,1.9720265943665387
MatterGen-mp20-base,Ta2Si5MoW2_relaxed.cif,0.0013100803,-0.0565056825825046,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta2Si5MoW2_relaxed.cif,-0.41080922,Ta2Si5MoW2,6.8,1.661324772583615
MatterGen-mp20-base,TeMo4Se5S2_relaxed.cif,0.00074902177,-0.0201116561462786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo4Se5S2_relaxed.cif,-0.9529259,TeMo4Se5S2,3.5833333333333335,0.9537935951882999
MatterGen-mp20-base,TiVFeTe8_relaxed.cif,2.9981136e-05,-2.3917721747094567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiVFeTe8_relaxed.cif,-0.42588496,TiVFeTe8,4.090909090909091,1.729663417312768
MatterGen-mp20-base,Tm3Mn3C4_relaxed.cif,-0.00082369894,-2.154565831037047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3Mn3C4_relaxed.cif,-0.2847308,Tm3Mn3C4,2.5,1.2041594578792296
MatterGen-mp20-base,Tb3InCo2_relaxed.cif,-0.000977613,-0.3059021174008483,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3InCo2_relaxed.cif,-0.20453373,Tb3InCo2,3.4166666666666665,2.531742921827219
MatterGen-mp20-base,Te5Mo2W3Se2_relaxed.cif,0.40466216,-3.452176332732893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te5Mo2W3Se2_relaxed.cif,-0.11992474,Te5Mo2W3Se2,4.5,1.5
MatterGen-mp20-base,Ti10Ge4P3O_relaxed.cif,-0.0012187064,-0.1140524749975317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti10Ge4P3O_relaxed.cif,-1.076845,Ti10Ge4P3O,4.777777777777778,2.1227747971714224
MatterGen-mp20-base,Ti2Ge2Ir_relaxed.cif,-0.0002622269,-2.2816823729178144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Ge2Ir_relaxed.cif,-0.6408585,Ti2Ge2Ir,6.8,1.1661903789690602
MatterGen-mp20-base,Tm2MgAg5_relaxed.cif,-0.0009020157,-8.551939525133192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2MgAg5_relaxed.cif,-0.30064934,Tm2MgAg5,10.0,1.5811388300841898
MatterGen-mp20-base,TaMoPd6_relaxed.cif,-9.313226e-06,-5.422042591920328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMoPd6_relaxed.cif,-0.30198967,TaMoPd6,12.0,0.0
MatterGen-mp20-base,TlCrCl3_relaxed.cif,0.0028893575,-1.2372151173613282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCrCl3_relaxed.cif,-1.39176,TlCrCl3,4.8,3.919183588453085
MatterGen-mp20-base,Ti3AlO6_relaxed.cif,-0.0005165078,-0.5825749254673716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3AlO6_relaxed.cif,-3.3207061,Ti3AlO6,3.8,1.8867962264113207
MatterGen-mp20-base,V2CoO3F5_relaxed.cif,1.0016589,-0.4359096835098119,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V2CoO3F5_relaxed.cif,-2.5594304,V2CoO3F5,1.9090909090909092,1.083306844346635
MatterGen-mp20-base,TeMo2WSe8_relaxed.cif,0.19155453,-4.702595402293362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo2WSe8_relaxed.cif,-0.33958894,TeMo2WSe8,3.8333333333333335,1.5723301886761005
MatterGen-mp20-base,Tm2Mg2InS7_relaxed.cif,1.0007464,-0.2334015715361965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Mg2InS7_relaxed.cif,-1.7745243,Tm2Mg2InS7,3.5833333333333335,1.3202482931462383
MatterGen-mp20-base,Ti2MnIn_relaxed.cif,-0.0018275827,-1.1240380133977046,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2MnIn_relaxed.cif,-0.20576274,Ti2MnIn,6.0,3.6742346141747673
MatterGen-mp20-base,Tb7SmSi8_relaxed.cif,4.656613e-06,-6.254951835848651e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb7SmSi8_relaxed.cif,-0.77047586,Tb7SmSi8,4.0,3.24037034920393
MatterGen-mp20-base,Tm3Fe5Ge4_relaxed.cif,6.284937e-05,-1.008856613740901e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3Fe5Ge4_relaxed.cif,-0.4666396,Tm3Fe5Ge4,6.166666666666667,1.6749792701868151
MatterGen-mp20-base,Ta5Al2Fe5_relaxed.cif,-6.388128e-05,-0.046209337613122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta5Al2Fe5_relaxed.cif,-0.27866417,Ta5Al2Fe5,4.833333333333333,1.8633899812498245
MatterGen-mp20-base,Ti5Co3Si3Mo_relaxed.cif,0.0005096346,-0.0901040175428144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Co3Si3Mo_relaxed.cif,-0.6695597,Ti5Co3Si3Mo,3.8333333333333335,1.5184055965240497
MatterGen-mp20-base,Tb2CoSn_relaxed.cif,-3.4045428e-05,-1.0048222081560043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2CoSn_relaxed.cif,-0.5022789,Tb2CoSn,3.25,1.920286436967152
MatterGen-mp20-base,TeMoWO8F_relaxed.cif,0.99940073,-8.807127745280654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMoWO8F_relaxed.cif,-1.9578848,TeMoWO8F,2.25,1.299038105676658
MatterGen-mp20-base,TiNb3_relaxed.cif,0.0013205111,-9.306731244894128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNb3_relaxed.cif,-0.029940575,TiNb3,8.0,0.0
MatterGen-mp20-base,Tb3NbOF13_relaxed.cif,1.0050927,-1.2169433944730943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3NbOF13_relaxed.cif,-3.8475854,Tb3NbOF13,2.888888888888889,1.9116278371205837
MatterGen-mp20-base,Ta3B7_relaxed.cif,0.00034879148,-2.6927295979330365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3B7_relaxed.cif,-0.6734563,Ta3B7,5.5,2.6172504656604803
MatterGen-mp20-base,TbSbIr_relaxed.cif,0.00088395923,-0.6155135042981903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSbIr_relaxed.cif,-0.9611876,TbSbIr,5.833333333333333,4.0380138131952386
MatterGen-mp20-base,TbMo3C4_relaxed.cif,0.00029864162,-1.6983566889220716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbMo3C4_relaxed.cif,-0.119397864,TbMo3C4,3.625,2.057759704144291
MatterGen-mp20-base,Tb2(Mn3Si)3_relaxed.cif,-0.0017361045,-0.0288130683604412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2(Mn3Si)3_relaxed.cif,-0.32582918,Tb2(Mn3Si)3,6.0,2.32992949004287
MatterGen-mp20-base,TaCuGe_relaxed.cif,-0.00047380105,-7.012059590675591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaCuGe_relaxed.cif,-0.20163283,TaCuGe,6.0,4.242640687119285
MatterGen-mp20-base,Tb2CS_relaxed.cif,-6.2443316e-05,-1.141175070328196e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2CS_relaxed.cif,-1.3850373,Tb2CS,4.5,1.5
MatterGen-mp20-base,Tb3Tl_relaxed.cif,-0.0006849095,-4.3947885229387193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Tl_relaxed.cif,-0.17358585,Tb3Tl,12.0,0.0
MatterGen-mp20-base,Ta4GaFe2Sn_relaxed.cif,0.0005518645,-0.0355722023246765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta4GaFe2Sn_relaxed.cif,-0.15611549,Ta4GaFe2Sn,8.875,1.6909686573085854
MatterGen-mp20-base,Tb2Ho2(GeCl)5_relaxed.cif,0.003781721,-0.0219718548103228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ho2(GeCl)5_relaxed.cif,-1.6397372,Tb2Ho2(GeCl)5,3.5714285714285716,1.3477115902938006
MatterGen-mp20-base,TaFe2MoAs6_relaxed.cif,0.00020866841,-0.1165708017152502,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaFe2MoAs6_relaxed.cif,-0.277654,TaFe2MoAs6,5.0,1.8973665961010275
MatterGen-mp20-base,Ti3Al4C5_relaxed.cif,-0.00066713244,-0.4239815202925519,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Al4C5_relaxed.cif,-0.3931144,Ti3Al4C5,5.25,2.680951323690902
MatterGen-mp20-base,TlPS4_relaxed.cif,1.0011517,-0.1338749760832254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPS4_relaxed.cif,-0.55793154,TlPS4,2.0,1.4142135623730951
MatterGen-mp20-base,TbPdPb_relaxed.cif,-0.0013707317,-0.0482592691990283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbPdPb_relaxed.cif,-0.7024574,TbPdPb,5.666666666666667,1.247219128924647
MatterGen-mp20-base,Ti3Nb3Al2HC_relaxed.cif,-0.00034587085,-0.0905538352910258,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Nb3Al2HC_relaxed.cif,-0.4062612,Ti3Nb3Al2HC,5.9,3.961060464067672
MatterGen-mp20-base,Tl2CdI6_relaxed.cif,0.9976889,-0.9791292785313171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2CdI6_relaxed.cif,-0.53971833,Tl2CdI6,2.888888888888889,1.5947444549341472
MatterGen-mp20-base,Te7Mo3WS_relaxed.cif,0.9941596,-0.1685623978599992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te7Mo3WS_relaxed.cif,-0.5228901,Te7Mo3WS,3.75,1.299038105676658
MatterGen-mp20-base,TmMn7Ge6_relaxed.cif,-0.0016377904,-0.6887255909501611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmMn7Ge6_relaxed.cif,-0.16719198,TmMn7Ge6,6.642857142857143,1.630387458644761
MatterGen-mp20-base,TiNbTe2_relaxed.cif,9.523332e-05,-0.0533120293276651,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNbTe2_relaxed.cif,-0.66453624,TiNbTe2,5.916666666666667,1.2555432644432805
MatterGen-mp20-base,TeMo2W3(SeS)3_relaxed.cif,-0.003625039,-2.960255509856697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo2W3(SeS)3_relaxed.cif,-0.73495746,TeMo2W3(SeS)3,3.6666666666666665,1.1785113019775793
MatterGen-mp20-base,TiBe2Si_relaxed.cif,-0.0009960234,-2.838205898133571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiBe2Si_relaxed.cif,-0.43468544,TiBe2Si,5.0,2.1213203435596424
MatterGen-mp20-base,Tm2MgZn_relaxed.cif,-0.0008761436,-6.8098493413387e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2MgZn_relaxed.cif,-0.1750095,Tm2MgZn,8.0,0.0
MatterGen-mp20-base,Tb2ZrSe3S2_relaxed.cif,1.0002351,-0.774395547759101,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2ZrSe3S2_relaxed.cif,-2.0605981,Tb2ZrSe3S2,4.5,1.5
MatterGen-mp20-base,TmSi3Ni_relaxed.cif,-0.00058754906,-0.282190374477866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmSi3Ni_relaxed.cif,-0.6451986,TmSi3Ni,6.0,5.176871642217914
MatterGen-mp20-base,Tb2Cl3O_relaxed.cif,0.99996614,-0.1295911534944085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Cl3O_relaxed.cif,-2.975396,Tb2Cl3O,2.5,0.7637626158259734
MatterGen-mp20-base,Tb2Ni11B7_relaxed.cif,-0.0020668283,-1.3533894711414908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ni11B7_relaxed.cif,-0.45155564,Tb2Ni11B7,4.8,3.1080540535840107
MatterGen-mp20-base,TbSm2SeS4_relaxed.cif,0.4946837,-1.833511976930236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSm2SeS4_relaxed.cif,-2.2116952,TbSm2SeS4,4.75,1.3919410907075054
MatterGen-mp20-base,Tb2TiCuO6_relaxed.cif,0.99752593,-0.1012414249404503,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2TiCuO6_relaxed.cif,-3.2034662,Tb2TiCuO6,3.0,2.280350850198276
MatterGen-mp20-base,Ti2GeN3_relaxed.cif,0.99589264,-0.9184214536376534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2GeN3_relaxed.cif,-1.3206794,Ti2GeN3,3.1666666666666665,1.7716909687891083
MatterGen-mp20-base,TiF7_relaxed.cif,1.0006471,-0.3931280366852216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiF7_relaxed.cif,-2.4713671,TiF7,1.5,1.0
MatterGen-mp20-base,Ti3Fe(Ni2As)2_relaxed.cif,-0.00060569495,-0.1051691906008698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Fe(Ni2As)2_relaxed.cif,-0.5664995,Ti3Fe(Ni2As)2,9.8,1.661324772583615
MatterGen-mp20-base,TbHPd3_relaxed.cif,-0.00063516945,-5.983521457758163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbHPd3_relaxed.cif,-0.7207005,TbHPd3,4.8,3.919183588453085
MatterGen-mp20-base,Ti2PdRh_relaxed.cif,-0.0005350299,-1.0551543527316716e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2PdRh_relaxed.cif,-0.69312096,Ti2PdRh,12.0,0.0
MatterGen-mp20-base,Tl3Cu(PO4)2_relaxed.cif,1.0014063,-6.37365340477015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3Cu(PO4)2_relaxed.cif,-1.9681393,Tl3Cu(PO4)2,2.2142857142857144,1.5202711895566257
MatterGen-mp20-base,TmVFeO7_relaxed.cif,0.9993856,-0.5913776204520403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmVFeO7_relaxed.cif,-2.3220875,TmVFeO7,2.2,1.7204650534085255
MatterGen-mp20-base,Ti2Cr4N3_relaxed.cif,-9.8045915e-05,-0.0551522987928797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Cr4N3_relaxed.cif,-0.899912,Ti2Cr4N3,4.0,1.7638342073763937
MatterGen-mp20-base,TiAlCu4_relaxed.cif,0.0009086244,-1.2596091158514745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiAlCu4_relaxed.cif,-0.16915844,TiAlCu4,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Ti5S7_relaxed.cif,0.0007152334,-1.6777617291266471,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5S7_relaxed.cif,-1.7328739,Ti5S7,5.0,1.1547005383792515
MatterGen-mp20-base,TbC_relaxed.cif,0.00072870404,-2.170279059132616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbC_relaxed.cif,-0.3656801,TbC,3.5,2.5
MatterGen-mp20-base,Tb2(AgAs)3_relaxed.cif,8.055568e-05,-0.5318997542151804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2(AgAs)3_relaxed.cif,-0.7218176,Tb2(AgAs)3,5.5,1.9364916731037085
MatterGen-mp20-base,TmSnPb_relaxed.cif,-0.0002046302,-0.7418009714027288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmSnPb_relaxed.cif,-0.41991636,TmSnPb,8.666666666666666,0.4714045207910317
MatterGen-mp20-base,Tb2Ge7Os_relaxed.cif,-0.00016506016,-0.2941637627783962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ge7Os_relaxed.cif,-0.44347447,Tb2Ge7Os,4.7,3.7429934544425802
MatterGen-mp20-base,Tl3AgF7_relaxed.cif,1.0003252,-5.873248245179511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3AgF7_relaxed.cif,-2.0404162,Tl3AgF7,3.8181818181818183,2.0810042076835633
MatterGen-mp20-base,Tm2Zn5As4_relaxed.cif,0.99818003,-0.1573018300418343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Zn5As4_relaxed.cif,-0.59176975,Tm2Zn5As4,4.181818181818182,1.526623238522424
MatterGen-mp20-base,TmCuSb_relaxed.cif,9.9889934e-05,-0.8229657025857227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmCuSb_relaxed.cif,-0.76032794,TmCuSb,6.0,4.242640687119285
MatterGen-mp20-base,Tm2AlNi3_relaxed.cif,-0.00081662834,-0.0470389115298629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2AlNi3_relaxed.cif,-0.5601597,Tm2AlNi3,4.666666666666667,0.7453559924999298
MatterGen-mp20-base,Tb12InCo5_relaxed.cif,-0.0018203594,-0.0144976872601214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb12InCo5_relaxed.cif,-0.2074341,Tb12InCo5,2.2777777777777777,0.9891385452647142
MatterGen-mp20-base,Tb3Ga5Fe4_relaxed.cif,-0.0007378049,-1.031275335371465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Ga5Fe4_relaxed.cif,-0.38892132,Tb3Ga5Fe4,4.666666666666667,1.4337208778404378
MatterGen-mp20-base,Te8Mo3_relaxed.cif,0.06670388,-3.466772121417537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te8Mo3_relaxed.cif,-0.21321018,Te8Mo3,4.363636363636363,1.4937887931959075
MatterGen-mp20-base,TiCoO3_relaxed.cif,0.00954641,-2.8628742821581685,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCoO3_relaxed.cif,-2.650406,TiCoO3,4.0,1.0954451150103321
MatterGen-mp20-base,Ta3Co2P7_relaxed.cif,-0.00024055317,-0.0517291310313798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Co2P7_relaxed.cif,-0.60824656,Ta3Co2P7,3.8333333333333335,2.4094720491334933
MatterGen-mp20-base,Ti3S5_relaxed.cif,0.00094685704,4.4342081088042825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3S5_relaxed.cif,-1.6808314,Ti3S5,2.75,1.8540496217739157
MatterGen-mp20-base,TbSiAu3_relaxed.cif,0.0008594133,-0.5997917432352927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSiAu3_relaxed.cif,-0.5746649,TbSiAu3,4.4,4.029888335921977
MatterGen-mp20-base,TmGaRh2_relaxed.cif,-0.0013966449,-7.7487770199814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmGaRh2_relaxed.cif,-0.88951266,TmGaRh2,8.0,0.0
MatterGen-mp20-base,TeMo3WSe5S2_relaxed.cif,0.022999592,-0.1397448284240641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo3WSe5S2_relaxed.cif,-0.91253686,TeMo3WSe5S2,4.0,1.4142135623730951
MatterGen-mp20-base,Te2Mo4(SeS)3_relaxed.cif,0.0013849586,-0.0338812955485457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te2Mo4(SeS)3_relaxed.cif,-0.86871314,Te2Mo4(SeS)3,3.3333333333333335,0.8498365855987975
MatterGen-mp20-base,Ti7Sb2_relaxed.cif,-0.0016432852,-1.326697289606492e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti7Sb2_relaxed.cif,-0.34903657,Ti7Sb2,10.222222222222221,0.41573970964154905
MatterGen-mp20-base,Tm2ZnHg_relaxed.cif,-0.000842154,-4.9898121243755935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2ZnHg_relaxed.cif,-0.39214498,Tm2ZnHg,8.0,0.0
MatterGen-mp20-base,TbTa4Ir2Ru5_relaxed.cif,-0.00075264275,-6.071563766561308e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTa4Ir2Ru5_relaxed.cif,-0.43949285,TbTa4Ir2Ru5,7.666666666666667,2.896357866163794
MatterGen-mp20-base,Tb3Al3Si4_relaxed.cif,0.00015954673,-1.1421307883202285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Al3Si4_relaxed.cif,-0.5356188,Tb3Al3Si4,4.7,1.9000000000000001
MatterGen-mp20-base,TbIn2Cu_relaxed.cif,-0.0006004311,-9.990545734527117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbIn2Cu_relaxed.cif,-0.3180089,TbIn2Cu,12.0,0.0
MatterGen-mp20-base,Tl(GeO2)3_relaxed.cif,0.99832654,-0.6795990766290222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl(GeO2)3_relaxed.cif,-1.9490526,Tl(GeO2)3,2.7,0.9
MatterGen-mp20-base,Ti2FeCo3_relaxed.cif,-0.0015708394,-0.8600465809426334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2FeCo3_relaxed.cif,-0.32463413,Ti2FeCo3,9.333333333333334,4.714045207910316
MatterGen-mp20-base,TbBi4Cl5O6_relaxed.cif,1.0010962,-0.1628931475964009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbBi4Cl5O6_relaxed.cif,-1.8268318,TbBi4Cl5O6,2.25,0.9682458365518543
MatterGen-mp20-base,Tl4AuCl4_relaxed.cif,1.001416,-0.489993147770302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl4AuCl4_relaxed.cif,-1.1301885,Tl4AuCl4,3.5555555555555554,1.7069212773041351
MatterGen-mp20-base,Tb5Dy2GaTePd3_relaxed.cif,-0.00071945414,-0.5685336743007041,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Dy2GaTePd3_relaxed.cif,-0.7891524,Tb5Dy2GaTePd3,5.0,2.041241452319315
MatterGen-mp20-base,TbInBiTe5SeBr_relaxed.cif,0.9984472,-0.5620404239059515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbInBiTe5SeBr_relaxed.cif,-0.85397255,TbInBiTe5SeBr,4.0,1.1832159566199232
MatterGen-mp20-base,Tb3Si5RhS2_relaxed.cif,-0.00031958893,-0.3085410432883669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Si5RhS2_relaxed.cif,-1.1654763,Tb3Si5RhS2,5.454545454545454,3.394209945926267
MatterGen-mp20-base,Ta4Si_relaxed.cif,0.00067032874,-9.702038502925585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta4Si_relaxed.cif,-0.31957334,Ta4Si,8.6,0.8
MatterGen-mp20-base,TlCrS3_relaxed.cif,0.0011259951,-8.138787808371255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCrS3_relaxed.cif,-0.79728675,TlCrS3,3.6,2.0591260281974
MatterGen-mp20-base,Tb2Dy2GaCoNi5_relaxed.cif,-0.0020192303,-7.19704893173532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Dy2GaCoNi5_relaxed.cif,-0.47829023,Tb2Dy2GaCoNi5,4.7272727272727275,2.3390327873215653
MatterGen-mp20-base,Tl2Cu2S3_relaxed.cif,0.0017212853,-0.3219080210542081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Cu2S3_relaxed.cif,-0.44276986,Tl2Cu2S3,3.2857142857142856,1.0301575072754257
MatterGen-mp20-base,TlInCuBi3(Se2S)2_relaxed.cif,-0.0061473325,-0.8914467924512204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlInCuBi3(Se2S)2_relaxed.cif,-0.51375544,TlInCuBi3(Se2S)2,3.9166666666666665,1.7057907908715602
MatterGen-mp20-base,Tb3(FeS2)4_relaxed.cif,-0.00031365082,-0.0382439980917916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3(FeS2)4_relaxed.cif,-1.3963959,Tb3(FeS2)4,5.066666666666666,1.0624918300339485
MatterGen-mp20-base,TaReSi2_relaxed.cif,1.7438084e-05,-0.0313498221255982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaReSi2_relaxed.cif,-0.47429192,TaReSi2,6.416666666666667,1.1873172373979173
MatterGen-mp20-base,Tm4TiFe4Si9_relaxed.cif,0.00057850406,-0.7626731598525691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm4TiFe4Si9_relaxed.cif,-0.6564929,Tm4TiFe4Si9,4.333333333333333,3.2998316455372225
MatterGen-mp20-base,Ti7(MnIn)4_relaxed.cif,-0.0013147108,-0.7834731470732994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti7(MnIn)4_relaxed.cif,-0.123534516,Ti7(MnIn)4,5.533333333333333,1.9955506062794355
MatterGen-mp20-base,TlAg(O2F)2_relaxed.cif,-0.0017186478,-1.6453850422270455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlAg(O2F)2_relaxed.cif,-0.97276175,TlAg(O2F)2,2.5,1.118033988749895
MatterGen-mp20-base,Tb2B7Rh_relaxed.cif,-0.00094155595,-10.216104583117158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2B7Rh_relaxed.cif,-0.6155189,Tb2B7Rh,5.8,5.362835071116768
MatterGen-mp20-base,Tb3Cu5Si4_relaxed.cif,0.00050255656,-0.5138100170709591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Cu5Si4_relaxed.cif,-0.54530126,Tb3Cu5Si4,5.166666666666667,3.0776975521032313
MatterGen-mp20-base,TaCo_relaxed.cif,-0.0002642423,-8.57648810702222e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaCo_relaxed.cif,-0.2871678,TaCo,8.333333333333334,4.189935029992178
MatterGen-mp20-base,Ti2Cr2CuS9_relaxed.cif,-0.0013208725,-0.0524735374268737,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Cr2CuS9_relaxed.cif,-1.1713825,Ti2Cr2CuS9,3.2857142857142856,1.4846149779161806
MatterGen-mp20-base,TbTm3_relaxed.cif,-0.0009300187,-0.3553100993783394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTm3_relaxed.cif,0.002293557,TbTm3,12.0,0.0
MatterGen-mp20-base,Ti5Si3_relaxed.cif,-0.00032760203,-8.119502560721005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Si3_relaxed.cif,-0.62468374,Ti5Si3,9.0,1.3228756555322954
MatterGen-mp20-base,Tl2Cr2CuPSe6_relaxed.cif,0.0009887032,-0.0568266568841478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Cr2CuPSe6_relaxed.cif,-0.31988025,Tl2Cr2CuPSe6,3.5833333333333335,1.8008485654145259
MatterGen-mp20-base,TiPbClO2_relaxed.cif,0.0013905503,-1.8042643644325147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiPbClO2_relaxed.cif,-2.541891,TiPbClO2,3.2,1.3266499161421599
MatterGen-mp20-base,Tb3YAl8_relaxed.cif,-0.00033210218,-9.433210791562297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3YAl8_relaxed.cif,-0.46676522,Tb3YAl8,6.0,4.242640687119285
MatterGen-mp20-base,TbIr_relaxed.cif,-0.00036309287,-0.9792374742607236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbIr_relaxed.cif,-0.8060925,TbIr,8.0,0.0
MatterGen-mp20-base,TbDyTl2_relaxed.cif,-0.0004919246,-3.341957927259214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbDyTl2_relaxed.cif,-0.3369459,TbDyTl2,8.0,0.0
MatterGen-mp20-base,Ti5Cr2Sn_relaxed.cif,-0.0007531531,-8.346039195925824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Cr2Sn_relaxed.cif,-0.039006457,Ti5Cr2Sn,10.0,1.4142135623730951
MatterGen-mp20-base,Tm3In2Pt3_relaxed.cif,0.00055075064,-5.2001322384647065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3In2Pt3_relaxed.cif,-1.0588338,Tm3In2Pt3,5.75,2.165063509461097
MatterGen-mp20-base,Ta4VCrAs5C_relaxed.cif,0.000652954,-2.0395551214557703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta4VCrAs5C_relaxed.cif,-0.46390462,Ta4VCrAs5C,5.5,1.118033988749895
MatterGen-mp20-base,TlHg3S2Cl3_relaxed.cif,1.000132,-0.1340734799645402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlHg3S2Cl3_relaxed.cif,-0.79230046,TlHg3S2Cl3,2.2222222222222223,1.0304020550550783
MatterGen-mp20-base,Ta3Mn4FeO12_relaxed.cif,0.9988736,-0.076661714023658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Mn4FeO12_relaxed.cif,-2.6426983,Ta3Mn4FeO12,3.7,1.3453624047073711
MatterGen-mp20-base,TbYbEu2_relaxed.cif,-0.0017562695,-0.2395868149389811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbYbEu2_relaxed.cif,-0.01339823,TbYbEu2,8.0,0.0
MatterGen-mp20-base,TaFeSi2_relaxed.cif,0.0003766641,-1.326864980483636e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaFeSi2_relaxed.cif,-0.5127859,TaFeSi2,7.0,3.3166247903554
MatterGen-mp20-base,Tl2Ni9Se7_relaxed.cif,-0.0017584786,-0.0156244621518903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Ni9Se7_relaxed.cif,-0.39235795,Tl2Ni9Se7,4.333333333333333,1.4907119849998598
MatterGen-mp20-base,Te3Ir7_relaxed.cif,0.0003946647,-0.0160019368385233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Ir7_relaxed.cif,0.25713694,Te3Ir7,8.2,2.2271057451320084
MatterGen-mp20-base,TaFeAgS4_relaxed.cif,0.0011781864,-2.2178747156718543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaFeAgS4_relaxed.cif,-0.8691186,TaFeAgS4,4.142857142857143,1.2453996981544782
MatterGen-mp20-base,TbHoTe6_relaxed.cif,1.0005774,-0.582519689916815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbHoTe6_relaxed.cif,-1.1379873,TbHoTe6,4.5,1.5
MatterGen-mp20-base,TbZn2Rh_relaxed.cif,-0.0010648705,-0.8148913946748779,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbZn2Rh_relaxed.cif,-0.5338222,TbZn2Rh,12.0,0.0
MatterGen-mp20-base,Ti2FeCo_relaxed.cif,-0.00067447126,-1.046224862055063e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2FeCo_relaxed.cif,-0.43433586,Ti2FeCo,8.0,0.0
MatterGen-mp20-base,Te6MoW4Se_relaxed.cif,0.35105094,-1.9308888023838608,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te6MoW4Se_relaxed.cif,-0.08975041,Te6MoW4Se,4.166666666666667,1.3437096247164249
MatterGen-mp20-base,TbPr2Ga_relaxed.cif,-0.0012462214,-0.604658524311494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbPr2Ga_relaxed.cif,-0.2181311,TbPr2Ga,12.0,0.0
MatterGen-mp20-base,Ti2NbCo_relaxed.cif,-7.674843e-05,-9.095524429717253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2NbCo_relaxed.cif,-0.08387716,Ti2NbCo,8.0,0.0
MatterGen-mp20-base,TbPd(SeO)4_relaxed.cif,0.0070906393,-2.593380040674303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbPd(SeO)4_relaxed.cif,-1.6464833,TbPd(SeO)4,2.2,1.4000000000000001
MatterGen-mp20-base,TiHCl2_relaxed.cif,0.0016761199,-2.497098593485551e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiHCl2_relaxed.cif,-1.5698677,TiHCl2,2.0,0.0
MatterGen-mp20-base,Tb2Ta2FeO10_relaxed.cif,0.99924016,-0.3448412710043307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ta2FeO10_relaxed.cif,-3.1274302,Tb2Ta2FeO10,3.1333333333333333,2.093375795747678
MatterGen-mp20-base,Ta3GaSn7N_relaxed.cif,0.0009369254,-0.7724153457884622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3GaSn7N_relaxed.cif,-0.22809808,Ta3GaSn7N,7.333333333333333,3.448026810929534
MatterGen-mp20-base,TiTeI2_relaxed.cif,0.9975575,-0.7009385858507797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiTeI2_relaxed.cif,-0.63103807,TiTeI2,2.5,1.3228756555322954
MatterGen-mp20-base,TiMn2OF8_relaxed.cif,1.0030404,-1.409085337764329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiMn2OF8_relaxed.cif,-3.0965328,TiMn2OF8,2.0,1.0801234497346435
MatterGen-mp20-base,Ti2SbAs4_relaxed.cif,-0.00095276907,-1.1080880693086109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2SbAs4_relaxed.cif,-0.43767884,Ti2SbAs4,5.714285714285714,1.2777531299998797
MatterGen-mp20-base,Tb4Ni_relaxed.cif,-0.0009793565,-6.083147305923515e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb4Ni_relaxed.cif,-0.18369885,Tb4Ni,4.2,3.9698866482558417
MatterGen-mp20-base,TbMgP2_relaxed.cif,-0.00071475655,-0.8446247863336228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbMgP2_relaxed.cif,-0.8601899,TbMgP2,6.5,1.6583123951777
MatterGen-mp20-base,Tm4Ga9Os4C_relaxed.cif,-0.0004098192,-0.0035665202744803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm4Ga9Os4C_relaxed.cif,-0.47384915,Tm4Ga9Os4C,4.222222222222222,2.3934065809486684
MatterGen-mp20-base,Tm4CdSe8_relaxed.cif,1.000928,-0.0449002038162154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm4CdSe8_relaxed.cif,-1.6731993,Tm4CdSe8,4.230769230769231,1.671196998646187
MatterGen-mp20-base,Te4IrRh3_relaxed.cif,0.003562659,-0.0259497766933448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4IrRh3_relaxed.cif,-0.2871474,Te4IrRh3,6.0,1.0
MatterGen-mp20-base,TbEuSe2_relaxed.cif,-0.0003432706,-6.129149186298981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbEuSe2_relaxed.cif,-2.1767223,TbEuSe2,6.0,0.0
MatterGen-mp20-base,Te4AsPb7_relaxed.cif,-0.0067528,-0.5502061304156414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4AsPb7_relaxed.cif,-0.32816356,Te4AsPb7,5.166666666666667,1.2133516482134197
MatterGen-mp20-base,Tl2ICl2_relaxed.cif,1.0013047,-1.7045849732614495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2ICl2_relaxed.cif,-0.947575,Tl2ICl2,4.0,0.0
MatterGen-mp20-base,Tl2Bi_relaxed.cif,-0.0001026392,-0.6454736983748308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Bi_relaxed.cif,0.006187588,Tl2Bi,12.0,0.0
MatterGen-mp20-base,Ti3Cr_relaxed.cif,-0.0013186671,-1.218282136118973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Cr_relaxed.cif,0.016613558,Ti3Cr,2.0,0.0
MatterGen-mp20-base,Tb2InBiSeSO3_relaxed.cif,0.0021257699,-2.051570185387351,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2InBiSeSO3_relaxed.cif,-2.4390202,Tb2InBiSeSO3,3.7777777777777777,1.4740554623801776
MatterGen-mp20-base,TbCo2C_relaxed.cif,-0.0005141273,-0.2069144182318185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCo2C_relaxed.cif,-0.23223537,TbCo2C,5.5,4.9749371855331
MatterGen-mp20-base,Tm3AlC_relaxed.cif,0.0005797148,-3.197553473954293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3AlC_relaxed.cif,-0.41194963,Tm3AlC,4.8,3.919183588453085
MatterGen-mp20-base,TbCl2_relaxed.cif,0.0013588555,-0.1672878096418237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCl2_relaxed.cif,-2.4763536,TbCl2,4.0,1.632993161855452
MatterGen-mp20-base,Tl3Ag3BiSb2Se9_relaxed.cif,0.9990573,-1.3828900798919137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3Ag3BiSb2Se9_relaxed.cif,-0.31897426,Tl3Ag3BiSb2Se9,3.111111111111111,1.2422599874998832
MatterGen-mp20-base,Ti(GeTe2)2_relaxed.cif,0.0018485673,-0.4421433608931792,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti(GeTe2)2_relaxed.cif,-0.36343157,Ti(GeTe2)2,3.4285714285714284,1.049781318335648
MatterGen-mp20-base,Tb5PrIn_relaxed.cif,-0.0007420704,-0.3285236559977746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5PrIn_relaxed.cif,-0.12003225,Tb5PrIn,11.428571428571429,1.0497813183356477
MatterGen-mp20-base,TaAl2NiO7_relaxed.cif,0.011899296,-2.413079581467521,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaAl2NiO7_relaxed.cif,-2.7026246,TaAl2NiO7,3.6363636363636362,1.2264306875665492
MatterGen-mp20-base,Tm3SnN_relaxed.cif,-0.00032183528,-6.008590597047852e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3SnN_relaxed.cif,-1.2384586,Tm3SnN,4.8,3.919183588453085
MatterGen-mp20-base,Tm4In5Ni2_relaxed.cif,-0.00054011494,-5.044218749375245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm4In5Ni2_relaxed.cif,-0.49480253,Tm4In5Ni2,3.272727272727273,1.8630819574471997
MatterGen-mp20-base,Tb2(GaPt)3_relaxed.cif,-0.0008710921,-0.0344633484773435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2(GaPt)3_relaxed.cif,-0.9872707,Tb2(GaPt)3,6.25,2.165063509461097
MatterGen-mp20-base,Ta3NiGe6_relaxed.cif,-0.00020783395,-1.6393163059849565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3NiGe6_relaxed.cif,-0.28119722,Ta3NiGe6,5.5,1.5
MatterGen-mp20-base,TlNi2RhO8_relaxed.cif,-0.00070716813,-0.6458237813420152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlNi2RhO8_relaxed.cif,-0.80830956,TlNi2RhO8,3.1666666666666665,1.7716909687891083
MatterGen-mp20-base,Tl2Te3Pd2_relaxed.cif,-0.0009887218,-0.1160150866119251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Te3Pd2_relaxed.cif,-0.4114263,Tl2Te3Pd2,4.285714285714286,1.4846149779161806
MatterGen-mp20-base,Tm3Se4_relaxed.cif,0.9971076,-9.351415283940988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3Se4_relaxed.cif,-2.126197,Tm3Se4,5.142857142857143,0.8329931278350429
MatterGen-mp20-base,TiNb6Al_relaxed.cif,0.0015117377,-7.887514444386742e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNb6Al_relaxed.cif,-0.13545349,TiNb6Al,8.0,0.0
MatterGen-mp20-base,Tl2SnS_relaxed.cif,0.0011640266,-0.0191082629841702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2SnS_relaxed.cif,-0.22755206,Tl2SnS,7.0,4.0
MatterGen-mp20-base,Ti6Al2C_relaxed.cif,-0.0024452433,-1.1184392023898589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti6Al2C_relaxed.cif,-0.46454102,Ti6Al2C,4.0,4.546060565661952
MatterGen-mp20-base,Tb4Ni2P4O_relaxed.cif,-0.0016803332,-1.0287572026266917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb4Ni2P4O_relaxed.cif,-1.4770619,Tb4Ni2P4O,2.0,1.044465935734187
MatterGen-mp20-base,V2Cl3O_relaxed.cif,0.99901354,-0.0111914209811799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V2Cl3O_relaxed.cif,-1.8589917,V2Cl3O,2.5,0.7637626158259734
MatterGen-mp20-base,TiNi2Sn_relaxed.cif,0.00042532757,-1.3359963839563878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNi2Sn_relaxed.cif,-0.40617865,TiNi2Sn,8.0,0.0
MatterGen-mp20-base,TeCl5_relaxed.cif,1.0010458,-0.2588324477457365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeCl5_relaxed.cif,-0.9993665,TeCl5,1.6666666666666667,1.545603082582617
MatterGen-mp20-base,TlPbF3_relaxed.cif,1.0000229,-1.3801355722130464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPbF3_relaxed.cif,-2.396748,TlPbF3,4.0,1.2649110640673518
MatterGen-mp20-base,Tm2MgSc3O8_relaxed.cif,0.9990392,-2.511213120940751e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2MgSc3O8_relaxed.cif,-3.8040657,Tm2MgSc3O8,4.285714285714286,1.2777531299998797
MatterGen-mp20-base,Tb7Co_relaxed.cif,-0.0004454702,1.6755094702766197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb7Co_relaxed.cif,-0.073049486,Tb7Co,6.375,4.442338910979215
MatterGen-mp20-base,TaCo2Sn_relaxed.cif,6.0774386e-05,-1.870168632012797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaCo2Sn_relaxed.cif,-0.18735895,TaCo2Sn,8.0,0.0
MatterGen-mp20-base,TmNi2_relaxed.cif,-0.00020797923,-2.993048020707058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmNi2_relaxed.cif,-0.521274,TmNi2,9.333333333333334,4.714045207910316
MatterGen-mp20-base,TlFe2Cl5_relaxed.cif,1.0013542,-0.1598557121935356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlFe2Cl5_relaxed.cif,-1.2040261,TlFe2Cl5,2.625,1.4086784586980805
MatterGen-mp20-base,TbFe3SiGeC2_relaxed.cif,0.0011117831,-2.498133662703406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbFe3SiGeC2_relaxed.cif,-0.31566072,TbFe3SiGeC2,3.5,2.5495097567963922
MatterGen-mp20-base,Tl2HgGe_relaxed.cif,-0.00041043386,-0.6168585465988609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2HgGe_relaxed.cif,0.20461297,Tl2HgGe,8.0,0.0
MatterGen-mp20-base,Tm(RhO2)3_relaxed.cif,1.0010297,-0.0533716899174882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm(RhO2)3_relaxed.cif,-1.8088561,Tm(RhO2)3,3.75,1.5451537140362444
MatterGen-mp20-base,TbCe3TiO7_relaxed.cif,0.9978678,-0.0373355972044819,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCe3TiO7_relaxed.cif,-3.6053557,TbCe3TiO7,3.25,1.920286436967152
MatterGen-mp20-base,TbNb3O8F3_relaxed.cif,1.0002074,-2.5453567392326555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbNb3O8F3_relaxed.cif,-3.2318747,TbNb3O8F3,2.6666666666666665,1.776388345929897
MatterGen-mp20-base,TaCu6(Se3S)2_relaxed.cif,1.0011073,-0.0228288929234009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaCu6(Se3S)2_relaxed.cif,-0.5946367,TaCu6(Se3S)2,3.6,0.6110100926607788
MatterGen-mp20-base,Te3Mo3W2SeS2_relaxed.cif,-0.0050498247,-0.1416511608322395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Mo3W2SeS2_relaxed.cif,-0.47889078,Te3Mo3W2SeS2,3.8181818181818183,1.3360853142453697
MatterGen-mp20-base,Tb3Zr_relaxed.cif,-0.000761427,-4.352744246971413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Zr_relaxed.cif,0.04728034,Tb3Zr,12.0,0.0
MatterGen-mp20-base,Te2Pt4Se5I_relaxed.cif,0.9987376,-0.0223300080970282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te2Pt4Se5I_relaxed.cif,-0.56661546,Te2Pt4Se5I,3.5833333333333335,1.1873172373979175
MatterGen-mp20-base,Tl2CuH2C3(NO2)2_relaxed.cif,0.9998019,-0.2373961075613618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2CuH2C3(NO2)2_relaxed.cif,-0.74637103,Tl2CuH2C3(NO2)2,1.2142857142857142,0.4103259033241448
MatterGen-mp20-base,TbGdAg2_relaxed.cif,-8.791685e-07,-7.534668818323232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbGdAg2_relaxed.cif,-0.2992798,TbGdAg2,8.0,0.0
MatterGen-mp20-base,TmAlRh2_relaxed.cif,-0.0011557415,-9.961514185844178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmAlRh2_relaxed.cif,-1.019348,TmAlRh2,8.0,0.0
MatterGen-mp20-base,TbTi3Ge5_relaxed.cif,-0.0005961731,-0.4767146656361057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbTi3Ge5_relaxed.cif,-0.50683236,TbTi3Ge5,5.666666666666667,0.9428090415820634
MatterGen-mp20-base,Ti5Co7Ge6_relaxed.cif,5.1796436e-05,-0.0465697220944898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Co7Ge6_relaxed.cif,-0.54584605,Ti5Co7Ge6,5.611111111111111,2.085369375458162
MatterGen-mp20-base,TlSe_relaxed.cif,-0.00022253394,-0.8828401206462856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlSe_relaxed.cif,-0.31606624,TlSe,6.0,0.0
MatterGen-mp20-base,TbMnSi4_relaxed.cif,0.00085419416,-0.0631752895579784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbMnSi4_relaxed.cif,-0.4416031,TbMnSi4,5.0,1.7320508075688772
MatterGen-mp20-base,TbIn3_relaxed.cif,9.5285475e-05,-4.7672877354973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbIn3_relaxed.cif,-0.3976515,TbIn3,12.0,0.0
MatterGen-mp20-base,Tb5Ga5Co2_relaxed.cif,-0.0012123585,-0.041089845526394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Ga5Co2_relaxed.cif,-0.5819191,Tb5Ga5Co2,4.5,2.6299556396765835
MatterGen-mp20-base,TmAlGe3_relaxed.cif,-0.000485681,-0.1198702683913689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmAlGe3_relaxed.cif,-0.37811238,TmAlGe3,9.4,2.4166091947189146
MatterGen-mp20-base,Ti4Fe3O13_relaxed.cif,0.99955535,-0.2661800628234856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4Fe3O13_relaxed.cif,-2.6904616,Ti4Fe3O13,3.35,1.2359207094308275
MatterGen-mp20-base,Tl2AgO5_relaxed.cif,9.53041e-05,-0.8841001486062058,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2AgO5_relaxed.cif,-0.6972338,Tl2AgO5,3.25,0.9682458365518543
MatterGen-mp20-base,Ti4Ir2Rh3_relaxed.cif,-0.0013522692,-1.2867276658600604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4Ir2Rh3_relaxed.cif,-0.76944566,Ti4Ir2Rh3,6.0,1.247219128924647
MatterGen-mp20-base,Tb3Mg2Al4Cu2Si_relaxed.cif,0.00047406554,-0.7559740457435271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Mg2Al4Cu2Si_relaxed.cif,-0.43627062,Tb3Mg2Al4Cu2Si,5.166666666666667,2.4094720491334933
MatterGen-mp20-base,Tl2P2O5F2_relaxed.cif,1.0017674,-0.9921511732287964,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2P2O5F2_relaxed.cif,-2.4171278,Tl2P2O5F2,1.6363636363636365,0.9791208740244552
MatterGen-mp20-base,TlCu2SbBrO5_relaxed.cif,0.9993198,-4.049056410908488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCu2SbBrO5_relaxed.cif,-1.2065088,TlCu2SbBrO5,3.0,1.1832159566199232
MatterGen-mp20-base,Ti2Ge_relaxed.cif,-0.00083196536,-1.0624959510518488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Ge_relaxed.cif,-0.56052816,Ti2Ge,8.0,4.242640687119285
MatterGen-mp20-base,Tb2(AlPd)3_relaxed.cif,2.366677e-05,-0.0302748068308709,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2(AlPd)3_relaxed.cif,-0.89148474,Tb2(AlPd)3,4.875,2.0879116360612584
MatterGen-mp20-base,Ta5FeMoS11_relaxed.cif,0.0002468042,-4.718911475370849,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta5FeMoS11_relaxed.cif,-1.2941523,Ta5FeMoS11,3.9444444444444446,1.5082079956109142
MatterGen-mp20-base,TaZn2Ga_relaxed.cif,-0.00022075698,-0.026321750827756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaZn2Ga_relaxed.cif,-0.17503265,TaZn2Ga,11.0,1.4142135623730951
MatterGen-mp20-base,Tb5Se5O2_relaxed.cif,1.000143,-0.0822698125224527,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Se5O2_relaxed.cif,-2.6029088,Tb5Se5O2,3.5,1.6072751268321592
MatterGen-mp20-base,Ta4Ti3Si3Os7_relaxed.cif,-0.00040283054,-0.0341389827509039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta4Ti3Si3Os7_relaxed.cif,-0.54731447,Ta4Ti3Si3Os7,7.0588235294117645,2.0995962703029116
MatterGen-mp20-base,Tl3Cu4Br5Cl6_relaxed.cif,0.99914753,-0.0219588921979631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3Cu4Br5Cl6_relaxed.cif,-0.9279386,Tl3Cu4Br5Cl6,2.2222222222222223,1.2717247935843996
MatterGen-mp20-base,Ti3S4_relaxed.cif,0.00092000887,-1.1436381497233208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3S4_relaxed.cif,-1.7408082,Ti3S4,5.142857142857143,1.355261854357877
MatterGen-mp20-base,Tm6(GaPd)5_relaxed.cif,-0.00029836223,-0.6493144881167479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm6(GaPd)5_relaxed.cif,-0.851233,Tm6(GaPd)5,4.5625,2.1203994317109216
MatterGen-mp20-base,TaMn2V_relaxed.cif,-0.0008102432,-7.564187926425585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMn2V_relaxed.cif,-0.18720467,TaMn2V,8.0,0.0
MatterGen-mp20-base,Tb9Pd7_relaxed.cif,-0.00072611496,-0.3071854997402178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb9Pd7_relaxed.cif,-0.7928103,Tb9Pd7,6.1875,2.0068242947502903
MatterGen-mp20-base,TlCu(AsO3)2_relaxed.cif,0.0010790713,-0.5810319431004454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCu(AsO3)2_relaxed.cif,-1.4721125,TlCu(AsO3)2,2.3,1.2688577540449522
MatterGen-mp20-base,Tb9Fe(Sb3O)2_relaxed.cif,-0.0014937893,-0.0565910591113843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb9Fe(Sb3O)2_relaxed.cif,-1.557313,Tb9Fe(Sb3O)2,3.0,1.8856180831641267
MatterGen-mp20-base,TbZrRh2_relaxed.cif,-0.0016641207,-0.3882588060016295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbZrRh2_relaxed.cif,-0.82259345,TbZrRh2,8.0,0.0
MatterGen-mp20-base,TiV3P3O_relaxed.cif,-0.0009317063,-0.0092055108543434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiV3P3O_relaxed.cif,-1.101335,TiV3P3O,4.625,2.117634293262177
MatterGen-mp20-base,Ti3In2C3_relaxed.cif,-0.001224339,-0.0737520160594319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3In2C3_relaxed.cif,-0.4343585,Ti3In2C3,4.75,2.9047375096555625
MatterGen-mp20-base,Tm2Pb2S7_relaxed.cif,1.0003265,-0.4275525806665295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Pb2S7_relaxed.cif,-1.4506729,Tm2Pb2S7,3.272727272727273,1.8136306675690912
MatterGen-mp20-base,Ta3NiP2_relaxed.cif,-0.00041330978,-1.16482041663633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3NiP2_relaxed.cif,-0.75936663,Ta3NiP2,5.166666666666667,2.3392781412697
MatterGen-mp20-base,Tb2CuPd_relaxed.cif,-0.00083129853,-0.7418630526885678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2CuPd_relaxed.cif,-0.56095684,Tb2CuPd,8.0,0.0
MatterGen-mp20-base,Tb7Ga2Co7B2_relaxed.cif,-0.0013435185,-0.0302998425799193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb7Ga2Co7B2_relaxed.cif,-0.3629608,Tb7Ga2Co7B2,3.6666666666666665,2.3570226039551585
MatterGen-mp20-base,Tb2CdIn_relaxed.cif,-0.0015238114,-3.5573757443972594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2CdIn_relaxed.cif,-0.3993284,Tb2CdIn,8.0,0.0
MatterGen-mp20-base,Tb3C_relaxed.cif,-0.0004977286,-5.986168854754607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3C_relaxed.cif,-0.21539693,Tb3C,3.0,1.8708286933869707
MatterGen-mp20-base,Tm2ZnGe2Bi2O13_relaxed.cif,0.9994192,-0.7346957607343698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2ZnGe2Bi2O13_relaxed.cif,-2.183022,Tm2ZnGe2Bi2O13,2.3,1.5842979517754858
MatterGen-mp20-base,V2BC_relaxed.cif,-2.4791807e-05,-0.081447610655283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V2BC_relaxed.cif,-0.57751656,V2BC,4.5,1.5
MatterGen-mp20-base,TbPr(Ni3B2)2_relaxed.cif,-0.0022919998,-2.326186287777094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbPr(Ni3B2)2_relaxed.cif,-0.49072355,TbPr(Ni3B2)2,3.9166666666666665,2.9849157814287195
MatterGen-mp20-base,TiCu2Si_relaxed.cif,0.0004164353,-8.111047013143913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCu2Si_relaxed.cif,-0.35622275,TiCu2Si,8.5,1.5
MatterGen-mp20-base,Te4MoW4SeS2_relaxed.cif,-0.00037418306,-4.601382207183425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4MoW4SeS2_relaxed.cif,-0.40132445,Te4MoW4SeS2,4.083333333333333,1.3202482931462383
MatterGen-mp20-base,Tm2Zn11Sn3_relaxed.cif,-0.0009922385,-0.4526520531978282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Zn11Sn3_relaxed.cif,-0.23625538,Tm2Zn11Sn3,5.1875,2.6743866119168334
MatterGen-mp20-base,Ti2VZn3FeO9_relaxed.cif,0.03937466,-2.0845537482349505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2VZn3FeO9_relaxed.cif,-2.2803755,Ti2VZn3FeO9,3.875,1.2686114456365274
MatterGen-mp20-base,Tm3Ni4Ge3_relaxed.cif,-0.00024899095,-0.0211328162365322,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3Ni4Ge3_relaxed.cif,-0.6993973,Tm3Ni4Ge3,5.0,1.9493588689617927
MatterGen-mp20-base,Tb3(CdNi)4_relaxed.cif,-0.0019279234,-0.0375331412232244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3(CdNi)4_relaxed.cif,-0.3547231,Tb3(CdNi)4,3.6363636363636362,1.7721444263289026
MatterGen-mp20-base,Ti2Co4O9_relaxed.cif,1.0010612,-0.8167864197243493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Co4O9_relaxed.cif,-2.0289295,Ti2Co4O9,3.2,1.5999999999999999
MatterGen-mp20-base,Ti2MnP7Os2_relaxed.cif,0.000682611,-0.603101840044177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2MnP7Os2_relaxed.cif,-0.65893054,Ti2MnP7Os2,4.5,1.3228756555322954
MatterGen-mp20-base,TaFe3_relaxed.cif,0.00017946586,-1.038212800510137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaFe3_relaxed.cif,-0.07907284,TaFe3,8.0,0.0
MatterGen-mp20-base,Te7MoW3Se_relaxed.cif,0.7792722,-3.4725686556334794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te7MoW3Se_relaxed.cif,-0.24648768,Te7MoW3Se,4.0,1.4142135623730951
MatterGen-mp20-base,TbNb(BiO3)2_relaxed.cif,0.9989326,-0.0692794112967388,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbNb(BiO3)2_relaxed.cif,-2.7006097,TbNb(BiO3)2,3.2,1.5362291495737217
MatterGen-mp20-base,Ti2(FeO3)3_relaxed.cif,0.9998015,-1.063288641260288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2(FeO3)3_relaxed.cif,-2.321098,Ti2(FeO3)3,3.7142857142857144,1.2205719636167904
MatterGen-mp20-base,Ti2VSiO8_relaxed.cif,0.999429,-0.5823589223037828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2VSiO8_relaxed.cif,-3.0880117,Ti2VSiO8,3.5833333333333335,1.6051133570215186
MatterGen-mp20-base,Ti13Ga4Si_relaxed.cif,-0.00077028945,-7.752757841927012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti13Ga4Si_relaxed.cif,-0.39522272,Ti13Ga4Si,8.0,1.5634719199411433
MatterGen-mp20-base,Te7MoWS3_relaxed.cif,1.0016035,-3.5706733936855595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te7MoWS3_relaxed.cif,-0.48421293,Te7MoWS3,3.0,1.1547005383792515
MatterGen-mp20-base,Tm3O4_relaxed.cif,1.0008152,-3.629565359157982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3O4_relaxed.cif,-3.8411758,Tm3O4,4.0,0.9258200997725514
MatterGen-mp20-base,Ti2AlMo_relaxed.cif,-5.8043748e-05,-0.089057851630376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2AlMo_relaxed.cif,-0.25063455,Ti2AlMo,8.0,0.0
MatterGen-mp20-base,Ta2VSnO8_relaxed.cif,0.99697375,-2.0515759025078084e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta2VSnO8_relaxed.cif,-2.8689425,Ta2VSnO8,4.0,1.4142135623730951
MatterGen-mp20-base,TmZnNi4_relaxed.cif,-0.00016153604,-1.033018095693525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmZnNi4_relaxed.cif,-0.39487326,TmZnNi4,7.0,1.0
MatterGen-mp20-base,TiNi3P2_relaxed.cif,-0.0013016164,-0.0281812558153274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNi3P2_relaxed.cif,-0.69047725,TiNi3P2,4.333333333333333,1.4907119849998596
MatterGen-mp20-base,Tb6Cu2Bi_relaxed.cif,-0.00089624524,-0.4023597935044817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb6Cu2Bi_relaxed.cif,-0.30390537,Tb6Cu2Bi,3.7222222222222223,2.883006832295361
MatterGen-mp20-base,TmBiO2_relaxed.cif,0.99867034,-0.8590788565674036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmBiO2_relaxed.cif,-2.591908,TmBiO2,2.875,1.0532687216470449
MatterGen-mp20-base,Ta4(CuSi)3_relaxed.cif,-0.00014824048,-1.1891201423396953e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta4(CuSi)3_relaxed.cif,-0.36696804,Ta4(CuSi)3,5.15,1.9306734576307825
MatterGen-mp20-base,Tm3FeSi2_relaxed.cif,0.000110536814,-0.6605768223051671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3FeSi2_relaxed.cif,-0.44612738,Tm3FeSi2,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Ti4Cu2P3_relaxed.cif,-0.00048429891,-2.580156344930589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4Cu2P3_relaxed.cif,-0.90130043,Ti4Cu2P3,5.333333333333333,2.0
MatterGen-mp20-base,Tb2Mg_relaxed.cif,-0.00056417286,-8.113707627484016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Mg_relaxed.cif,-0.027339771,Tb2Mg,12.0,0.0
MatterGen-mp20-base,Te3Mo2W2Se5_relaxed.cif,0.9893732,-3.204433732591332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Mo2W2Se5_relaxed.cif,-0.6314976,Te3Mo2W2Se5,4.0,1.4142135623730951
MatterGen-mp20-base,Ti2BeCu_relaxed.cif,-0.0003200546,-1.6432637950342004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2BeCu_relaxed.cif,-0.1523958,Ti2BeCu,8.0,0.0
MatterGen-mp20-base,TbCuNi_relaxed.cif,-0.00090222433,-3.6117965817922514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCuNi_relaxed.cif,-0.35165122,TbCuNi,9.333333333333334,4.714045207910316
MatterGen-mp20-base,TbB5_relaxed.cif,0.0009821355,-12.793965857171225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbB5_relaxed.cif,-0.52630085,TbB5,6.666666666666667,6.236095644623236
MatterGen-mp20-base,V2Cr2BiO9_relaxed.cif,0.99921036,-0.3673823451261898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/V2Cr2BiO9_relaxed.cif,-2.247868,V2Cr2BiO9,3.142857142857143,1.4568627181693672
MatterGen-mp20-base,Tb5BiO10_relaxed.cif,0.99298143,-0.1266277055549471,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5BiO10_relaxed.cif,-3.3722475,Tb5BiO10,3.625,1.3169567191065923
MatterGen-mp20-base,TaMn2AlZn7Sn3_relaxed.cif,-0.0013139881,-0.1967011541601722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMn2AlZn7Sn3_relaxed.cif,-0.017644644,TaMn2AlZn7Sn3,10.285714285714286,1.979486637221574
MatterGen-mp20-base,Ta3BiTe8_relaxed.cif,0.00019222125,-0.6015940468864494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3BiTe8_relaxed.cif,-0.39949536,Ta3BiTe8,3.75,2.165063509461097
MatterGen-mp20-base,TbV2Fe3Ge2_relaxed.cif,-0.0013419166,-0.0739539773292329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbV2Fe3Ge2_relaxed.cif,-0.33972198,TbV2Fe3Ge2,7.0,0.7071067811865476
MatterGen-mp20-base,Te3Mo(WS)4_relaxed.cif,-0.0014709495,-2.2866544228641006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Mo(WS)4_relaxed.cif,-0.55671084,Te3Mo(WS)4,3.75,1.299038105676658
MatterGen-mp20-base,TbFe5O6_relaxed.cif,0.003920328,-3.7888752670639465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbFe5O6_relaxed.cif,-1.9399807,TbFe5O6,3.5833333333333335,1.2555432644432802
MatterGen-mp20-base,Tl4B_relaxed.cif,1.9267201e-05,-2.373730684618052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl4B_relaxed.cif,0.30694795,Tl4B,4.8,3.919183588453085
MatterGen-mp20-base,TaSiMoW_relaxed.cif,0.0013036318,-1.5739114029598478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaSiMoW_relaxed.cif,-0.30270427,TaSiMoW,10.0,0.0
MatterGen-mp20-base,Tm2HfGa6Cu_relaxed.cif,-0.002011463,-4.354074215869515e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2HfGa6Cu_relaxed.cif,-0.4995146,Tm2HfGa6Cu,10.8,1.32664991614216
MatterGen-mp20-base,Tm2MnSeS(OF)2_relaxed.cif,0.99950755,-0.5168515014394813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2MnSeS(OF)2_relaxed.cif,-2.983168,Tm2MnSeS(OF)2,4.333333333333333,3.590109871423003
MatterGen-mp20-base,Tb2CoGe2Ru_relaxed.cif,-0.0007935576,-0.0533587945950267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2CoGe2Ru_relaxed.cif,-0.6799996,Tb2CoGe2Ru,5.666666666666667,2.357022603955158
MatterGen-mp20-base,TlCuPbO2_relaxed.cif,1.0009316,-0.502107320418827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCuPbO2_relaxed.cif,-1.0014021,TlCuPbO2,2.0,0.8944271909999159
MatterGen-mp20-base,TiCr7_relaxed.cif,-0.0034208447,-1.309343191565396e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCr7_relaxed.cif,0.015293241,TiCr7,8.0,0.0
MatterGen-mp20-base,Tm4Al3Fe5_relaxed.cif,-0.00011592731,-0.025616296843226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm4Al3Fe5_relaxed.cif,-0.34549272,Tm4Al3Fe5,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Tb4In3Cu2_relaxed.cif,-9.359792e-05,-9.186685884140121e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb4In3Cu2_relaxed.cif,-0.4214855,Tb4In3Cu2,3.7777777777777777,2.3465235646603197
MatterGen-mp20-base,TbGe2Ru_relaxed.cif,-0.0015179217,-9.613525198854334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbGe2Ru_relaxed.cif,-0.6871059,TbGe2Ru,4.5,1.5
MatterGen-mp20-base,TaRe2Ir_relaxed.cif,-0.00022384897,-3.8401553843542096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaRe2Ir_relaxed.cif,-0.06460085,TaRe2Ir,10.0,0.0
MatterGen-mp20-base,TaCoB_relaxed.cif,0.0007840395,-1.2825132733544537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaCoB_relaxed.cif,-0.61316943,TaCoB,5.666666666666667,2.357022603955158
MatterGen-mp20-base,Tb2EuC3_relaxed.cif,0.0003836751,-1.1201191200195077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2EuC3_relaxed.cif,0.106791764,Tb2EuC3,6.0,0.0
MatterGen-mp20-base,TiNb4Cr5P2_relaxed.cif,-0.0008952059,-1.357777135397156e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNb4Cr5P2_relaxed.cif,-0.4908677,TiNb4Cr5P2,5.5,2.140872096444188
MatterGen-mp20-base,TbPt_relaxed.cif,-0.00094659626,-0.4913527182344342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbPt_relaxed.cif,-1.2477146,TbPt,8.0,0.0
MatterGen-mp20-base,Tl2InSn3(TeSe)3_relaxed.cif,0.9995003,-0.0233554699217796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2InSn3(TeSe)3_relaxed.cif,-0.37680602,Tl2InSn3(TeSe)3,3.8333333333333335,1.624465724134827
MatterGen-mp20-base,TaMoF8_relaxed.cif,1.0012665,-1.206218710973554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMoF8_relaxed.cif,-3.1862512,TaMoF8,1.6,1.4966629547095767
MatterGen-mp20-base,Ti2Fe4As3_relaxed.cif,-0.000721544,-1.7508374591198392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2Fe4As3_relaxed.cif,-0.42309242,Ti2Fe4As3,6.555555555555555,1.892154040658489
MatterGen-mp20-base,TeMo3WSe4S3_relaxed.cif,0.0010013059,-2.518620108820261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeMo3WSe4S3_relaxed.cif,-0.93837535,TeMo3WSe4S3,3.75,1.299038105676658
MatterGen-mp20-base,Ta9Fe2Ge7_relaxed.cif,0.00018974021,-0.0255202863652127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta9Fe2Ge7_relaxed.cif,-0.31416172,Ta9Fe2Ge7,5.777777777777778,1.435871998146676
MatterGen-mp20-base,Tb3S4_relaxed.cif,1.0001391,-1.076866031221435e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3S4_relaxed.cif,-2.37147,Tb3S4,5.714285714285714,0.8806305718527108
MatterGen-mp20-base,Ti2ZnPd_relaxed.cif,-0.0003283508,-1.802745040157762,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2ZnPd_relaxed.cif,-0.36810714,Ti2ZnPd,10.0,0.0
MatterGen-mp20-base,TiGaCu2Si3As_relaxed.cif,0.00027851388,-0.9534362418128732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiGaCu2Si3As_relaxed.cif,-0.210395,TiGaCu2Si3As,5.5,2.598076211353316
MatterGen-mp20-base,TlAg2O3_relaxed.cif,0.1254242,-0.038761796779945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlAg2O3_relaxed.cif,-0.6530705,TlAg2O3,2.7222222222222223,1.145307118227128
MatterGen-mp20-base,TiCrC_relaxed.cif,-0.0005951971,-0.5769690501755087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCrC_relaxed.cif,-0.3678522,TiCrC,4.0,1.632993161855452
MatterGen-mp20-base,TbSb8Pd3_relaxed.cif,-0.000114735216,-0.0867780052479476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSb8Pd3_relaxed.cif,-0.60280573,TbSb8Pd3,4.083333333333333,2.1778557242286634
MatterGen-mp20-base,Ti2(Ga2Cu)3_relaxed.cif,-0.00062002987,-0.5560183197036923,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2(Ga2Cu)3_relaxed.cif,-0.30001467,Ti2(Ga2Cu)3,8.818181818181818,1.9455395053666091
MatterGen-mp20-base,TaMnReOs_relaxed.cif,0.00035623834,-5.576984931338654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMnReOs_relaxed.cif,-0.13290966,TaMnReOs,8.0,0.0
MatterGen-mp20-base,Ta3MoPd12_relaxed.cif,-3.3445656e-05,-0.0190361535455048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3MoPd12_relaxed.cif,-0.38313657,Ta3MoPd12,12.0,0.0
MatterGen-mp20-base,TmHf2Sb_relaxed.cif,-0.00040614605,-6.216625308427936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmHf2Sb_relaxed.cif,-0.4158535,TmHf2Sb,12.0,0.0
MatterGen-mp20-base,TlGa3CuTe10Pd3Se_relaxed.cif,1.0000191,-0.2121871539586952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlGa3CuTe10Pd3Se_relaxed.cif,-0.49979708,TlGa3CuTe10Pd3Se,3.1578947368421053,0.6698906348083082
MatterGen-mp20-base,Tl2Cu3PSe4_relaxed.cif,0.99749935,-0.0924666734605193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Cu3PSe4_relaxed.cif,-0.18387215,Tl2Cu3PSe4,3.5,1.2041594578792296
MatterGen-mp20-base,Tb5Ge6Rh5_relaxed.cif,2.3894012e-05,-0.0518375981530999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Ge6Rh5_relaxed.cif,-0.9230838,Tb5Ge6Rh5,4.6875,2.171369095755026
MatterGen-mp20-base,Te3Mo3SeS_relaxed.cif,0.022253953,-0.1735549042412115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Mo3SeS_relaxed.cif,-0.5980963,Te3Mo3SeS,4.125,1.4523687548277813
MatterGen-mp20-base,TlCo(P2Se5)2_relaxed.cif,0.99899566,-0.1076071094429386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlCo(P2Se5)2_relaxed.cif,-0.15928422,TlCo(P2Se5)2,2.5,1.2747548783981961
MatterGen-mp20-base,Tb11Si5C2_relaxed.cif,-0.00014036149,2.9512983730086323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb11Si5C2_relaxed.cif,-0.5732503,Tb11Si5C2,3.611111111111111,2.26418709692387
MatterGen-mp20-base,Tl3Hg4C2O7_relaxed.cif,0.99706376,-0.3910281317309553,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3Hg4C2O7_relaxed.cif,-1.1361618,Tl3Hg4C2O7,1.75,0.82915619758885
MatterGen-mp20-base,TbAlSi_relaxed.cif,4.1425228e-05,-1.247231729683562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbAlSi_relaxed.cif,-0.63596624,TbAlSi,6.0,4.242640687119285
MatterGen-mp20-base,Ta6Ni3PSe2_relaxed.cif,-0.00038783252,-1.5677672664122717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta6Ni3PSe2_relaxed.cif,-0.5384333,Ta6Ni3PSe2,4.916666666666667,2.3614378858841256
MatterGen-mp20-base,Ti3Pb2O9_relaxed.cif,1.0004865,-0.9340083153292008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Pb2O9_relaxed.cif,-2.6657705,Ti3Pb2O9,2.4285714285714284,1.2936264483053452
MatterGen-mp20-base,Tb(Ni2S3)3_relaxed.cif,-0.0016709641,-0.4930102923008276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb(Ni2S3)3_relaxed.cif,-0.82922447,Tb(Ni2S3)3,4.375,1.4523687548277813
MatterGen-mp20-base,Tb3CuTe4_relaxed.cif,0.9998987,-0.0341039288555984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3CuTe4_relaxed.cif,-1.3817639,Tb3CuTe4,4.125,1.899835519196333
MatterGen-mp20-base,TaMoAs5_relaxed.cif,-0.0008466467,-0.2655193173185405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMoAs5_relaxed.cif,-0.26928392,TaMoAs5,4.571428571428571,1.3997084244475304
MatterGen-mp20-base,TmLu3(MnGe)4_relaxed.cif,-0.0007683635,-8.056124341429686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmLu3(MnGe)4_relaxed.cif,-0.51884556,TmLu3(MnGe)4,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Tm4Ni3GeSb3_relaxed.cif,-0.0007229559,-0.0300222130014147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm4Ni3GeSb3_relaxed.cif,-0.88602555,Tm4Ni3GeSb3,3.272727272727273,2.0928844424038795
MatterGen-mp20-base,Ti10CrSb4_relaxed.cif,-0.0008807406,-0.0296983469799117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti10CrSb4_relaxed.cif,-0.39642602,Ti10CrSb4,7.6,1.8547236990991407
MatterGen-mp20-base,TeW3S8_relaxed.cif,0.009419013,-2.012847561609496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TeW3S8_relaxed.cif,-0.7819959,TeW3S8,3.6666666666666665,1.699673171197595
MatterGen-mp20-base,TbCoGeBPt_relaxed.cif,-0.00039622933,-0.0213627577290868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCoGeBPt_relaxed.cif,-0.72025895,TbCoGeBPt,5.2,3.655133376499413
MatterGen-mp20-base,Ta3Ni7B2_relaxed.cif,-0.0012216121,-2.052371951097918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Ni7B2_relaxed.cif,-0.39825392,Ta3Ni7B2,4.916666666666667,2.722080495176846
MatterGen-mp20-base,Ti3Ge4PdN2_relaxed.cif,-0.00045801327,-0.90377798198942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Ge4PdN2_relaxed.cif,-0.87905025,Ti3Ge4PdN2,4.2,1.6613247725836149
MatterGen-mp20-base,TbSm3(GePd)7_relaxed.cif,0.00040087104,-6.398819964854226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbSm3(GePd)7_relaxed.cif,-0.82601964,TbSm3(GePd)7,5.444444444444445,2.813108644704925
MatterGen-mp20-base,TiMo4_relaxed.cif,-0.00090126693,-9.061499392030194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiMo4_relaxed.cif,-0.15624516,TiMo4,8.0,0.0
MatterGen-mp20-base,TbYbPd2_relaxed.cif,-0.0005808696,-3.75403291468825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbYbPd2_relaxed.cif,-0.8798696,TbYbPd2,8.0,0.0
MatterGen-mp20-base,Tm2CuSn6_relaxed.cif,0.0003828071,-0.4072123234521965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2CuSn6_relaxed.cif,-0.36937156,Tm2CuSn6,4.333333333333333,2.8674417556808756
MatterGen-mp20-base,TbCo3B_relaxed.cif,-0.0017296299,-0.9753192926392272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCo3B_relaxed.cif,-0.3405878,TbCo3B,4.1,2.3430749027719964
MatterGen-mp20-base,Te4(PIr)3_relaxed.cif,0.99890804,-0.0514258172057991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4(PIr)3_relaxed.cif,-0.5169499,Te4(PIr)3,2.8,0.6
MatterGen-mp20-base,Te3Mo(WS3)2_relaxed.cif,-0.00046946108,-1.0436391170482615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Mo(WS3)2_relaxed.cif,-0.8807918,Te3Mo(WS3)2,2.3333333333333335,1.0274023338281628
MatterGen-mp20-base,TaNbGa4_relaxed.cif,0.000103093684,-6.212650972081064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaNbGa4_relaxed.cif,-0.30562,TaNbGa4,8.333333333333334,1.3743685418725535
MatterGen-mp20-base,Ti(V2Ag)3_relaxed.cif,-0.00095005333,-0.0266493181119029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti(V2Ag)3_relaxed.cif,0.005942762,Ti(V2Ag)3,5.4,1.8
MatterGen-mp20-base,Ti5Si2C2N_relaxed.cif,-0.0017856471,-2.9262729903499127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Si2C2N_relaxed.cif,-1.0408282,Ti5Si2C2N,5.4,1.2
MatterGen-mp20-base,Tm3MnC4_relaxed.cif,-0.0011863895,-0.158264001915446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm3MnC4_relaxed.cif,-0.35424548,Tm3MnC4,2.75,1.8540496217739157
MatterGen-mp20-base,TiCo4As3_relaxed.cif,-0.0006775558,-2.099625319694552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCo4As3_relaxed.cif,-0.4614364,TiCo4As3,6.25,2.9895651857753496
MatterGen-mp20-base,TbYAu2_relaxed.cif,-0.00088305026,-3.6369180309497095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbYAu2_relaxed.cif,-0.8544104,TbYAu2,8.0,0.0
MatterGen-mp20-base,Ta2Ti6Co_relaxed.cif,-0.00019821525,-5.729829373607585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta2Ti6Co_relaxed.cif,-0.084439695,Ta2Ti6Co,5.555555555555555,4.740162001711453
MatterGen-mp20-base,TbFeAs_relaxed.cif,-0.00027386844,-0.137408462357379,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbFeAs_relaxed.cif,-0.7824081,TbFeAs,3.3333333333333335,0.4714045207910317
MatterGen-mp20-base,Tm2CuMo_relaxed.cif,-0.0008483194,-6.603692138082837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2CuMo_relaxed.cif,0.14269802,Tm2CuMo,8.0,0.0
MatterGen-mp20-base,TlBiTe2_relaxed.cif,1.0021143,-4.550590744919252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlBiTe2_relaxed.cif,-0.24782918,TlBiTe2,6.0,0.0
MatterGen-mp20-base,Tb3Lu_relaxed.cif,-0.0006776117,-0.2033780958145417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Lu_relaxed.cif,0.024294853,Tb3Lu,12.0,0.0
MatterGen-mp20-base,Tb2AgPt_relaxed.cif,-0.0005941577,-0.0010504799416691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2AgPt_relaxed.cif,-0.8020338,Tb2AgPt,8.0,1.0
MatterGen-mp20-base,TbNiSn3_relaxed.cif,-0.00032702088,-0.1072792015518408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbNiSn3_relaxed.cif,-0.46814847,TbNiSn3,4.8,3.867815921162743
MatterGen-mp20-base,Ti5Cl(OF)7_relaxed.cif,1.0005121,-1.195924481298704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti5Cl(OF)7_relaxed.cif,-3.279702,Ti5Cl(OF)7,1.95,0.9733961166965893
MatterGen-mp20-base,Tl2Ag3GeBiSbSe8_relaxed.cif,0.9988221,-0.037846966431769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Ag3GeBiSbSe8_relaxed.cif,-0.28790247,Tl2Ag3GeBiSbSe8,2.875,1.4086784586980805
MatterGen-mp20-base,TbBiO_relaxed.cif,-0.0021571815,-0.9916695047114416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbBiO_relaxed.cif,-2.4214733,TbBiO,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Ti4CS3_relaxed.cif,-0.0010830835,-1.3442021542165064e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti4CS3_relaxed.cif,-1.5065682,Ti4CS3,5.25,1.299038105676658
MatterGen-mp20-base,Te5Mo2WS2_relaxed.cif,-0.0019991808,-3.295811321733497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te5Mo2WS2_relaxed.cif,-0.56193733,Te5Mo2WS2,4.2,1.469693845669907
MatterGen-mp20-base,Tl2Ga3As2H3Se6O3F_relaxed.cif,1.0003059,-0.7325667419390509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Ga3As2H3Se6O3F_relaxed.cif,-1.0518937,Tl2Ga3As2H3Se6O3F,1.95,1.0712142642814275
MatterGen-mp20-base,TiCu_relaxed.cif,-0.0002545826,-1.4399691004394397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCu_relaxed.cif,-0.07708991,TiCu,8.0,0.0
MatterGen-mp20-base,Tb10Cu3Bi4Br_relaxed.cif,-0.00094226,-0.0301775619360435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb10Cu3Bi4Br_relaxed.cif,-0.6713705,Tb10Cu3Bi4Br,3.7222222222222223,2.129307544081867
MatterGen-mp20-base,TmZrTiWS7O_relaxed.cif,0.00104874,-2.5656181770813653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmZrTiWS7O_relaxed.cif,-1.787736,TmZrTiWS7O,3.6666666666666665,2.0949675149960894
MatterGen-mp20-base,Tb5Al3O12_relaxed.cif,0.9999926,-0.9839959783930274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Al3O12_relaxed.cif,-3.7061265,Tb5Al3O12,3.0,1.70293863659264
MatterGen-mp20-base,Ta7Nb_relaxed.cif,0.0010417216,-4.084365463303379e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta7Nb_relaxed.cif,-0.052200183,Ta7Nb,8.0,0.0
MatterGen-mp20-base,Tb2Cr2Co3Ge5_relaxed.cif,0.00016026944,-0.0615597323197916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Cr2Co3Ge5_relaxed.cif,-0.4473325,Tb2Cr2Co3Ge5,5.583333333333333,2.4650332429581736
MatterGen-mp20-base,Tl2Cl3_relaxed.cif,1.0017315,-0.1573928182191899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl2Cl3_relaxed.cif,-1.2318901,Tl2Cl3,3.2,1.661324772583615
MatterGen-mp20-base,TlHg3_relaxed.cif,-0.0013533533,-0.0851332805758014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlHg3_relaxed.cif,0.004946023,TlHg3,9.0,0.0
MatterGen-mp20-base,Tb4Zn9_relaxed.cif,-0.0019026026,-8.30097003077832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb4Zn9_relaxed.cif,-0.37771326,Tb4Zn9,5.6923076923076925,2.16207220347003
MatterGen-mp20-base,Tb2NdGaCo9_relaxed.cif,-0.0015463829,-1.2826440736441107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2NdGaCo9_relaxed.cif,-0.17856981,Tb2NdGaCo9,6.3076923076923075,2.2999871365732387
MatterGen-mp20-base,Tm2Te3_relaxed.cif,0.99906516,-4.820305713500715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Te3_relaxed.cif,-1.6442319,Tm2Te3,4.8,1.1661903789690602
MatterGen-mp20-base,TiTlS2_relaxed.cif,-0.0012062378,-0.5609260033307106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiTlS2_relaxed.cif,-1.3549204,TiTlS2,6.0,3.6742346141747673
MatterGen-mp20-base,TiNi2As_relaxed.cif,-0.0007073954,-1.3243000918193557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiNi2As_relaxed.cif,-0.56614745,TiNi2As,12.0,0.0
MatterGen-mp20-base,Ti2AgIO4_relaxed.cif,-0.0020240918,-3.1377099269657966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti2AgIO4_relaxed.cif,-2.5889645,Ti2AgIO4,3.25,1.7853571071357126
MatterGen-mp20-base,Tb2(CuS)3_relaxed.cif,1.000058,-0.7114345718660768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2(CuS)3_relaxed.cif,-1.354101,Tb2(CuS)3,3.5,1.8027756377319946
MatterGen-mp20-base,Tb5Ag3_relaxed.cif,1.739338e-05,-5.55182194172386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5Ag3_relaxed.cif,-0.24914531,Tb5Ag3,5.375,2.341874249399399
MatterGen-mp20-base,TmMg3In7_relaxed.cif,-0.0011061355,-0.0123598592039729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmMg3In7_relaxed.cif,-0.15603393,TmMg3In7,11.636363636363637,0.642824346533225
MatterGen-mp20-base,TaZnFe3(NiO4)3_relaxed.cif,0.99909127,-0.1409385787806004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaZnFe3(NiO4)3_relaxed.cif,-1.6676974,TaZnFe3(NiO4)3,3.8,1.661324772583615
MatterGen-mp20-base,TiInMo2Se3S5_relaxed.cif,-0.001224678,-1.6319608260447171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiInMo2Se3S5_relaxed.cif,-1.1036412,TiInMo2Se3S5,3.75,1.299038105676658
MatterGen-mp20-base,TlAuS_relaxed.cif,0.99489045,-0.6859661178254264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlAuS_relaxed.cif,-0.47625306,TlAuS,3.0,1.4142135623730951
MatterGen-mp20-base,Te17Cl3_relaxed.cif,0.99859786,-0.2291070357421045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te17Cl3_relaxed.cif,-0.4356606,Te17Cl3,2.0,0.7745966692414834
MatterGen-mp20-base,TaNb2GeTe8_relaxed.cif,0.0012192316,-4.091988466644928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaNb2GeTe8_relaxed.cif,-0.4837997,TaNb2GeTe8,4.0,1.4142135623730951
MatterGen-mp20-base,TaBeRu2_relaxed.cif,0.00011651218,-1.1380948301787477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaBeRu2_relaxed.cif,-0.43778074,TaBeRu2,8.0,0.0
MatterGen-mp20-base,Tb2(BC)3_relaxed.cif,0.0015496463,-3.6350487735505043e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2(BC)3_relaxed.cif,-0.50538886,Tb2(BC)3,2.5,0.8660254037844386
MatterGen-mp20-base,TaO3_relaxed.cif,-0.00023368001,-9.6970239420465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaO3_relaxed.cif,-2.7077205,TaO3,3.0,1.7320508075688772
MatterGen-mp20-base,Te2Mo5Se3S2_relaxed.cif,-0.0015254952,-2.507467026977015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te2Mo5Se3S2_relaxed.cif,-0.757352,Te2Mo5Se3S2,3.5,1.118033988749895
MatterGen-mp20-base,Ti3O_relaxed.cif,-0.0018410981,-1.944035299174989e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3O_relaxed.cif,-1.4048551,Ti3O,3.0,1.8708286933869707
MatterGen-mp20-base,TmHfMg2_relaxed.cif,-0.00011278689,-6.281744729327275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmHfMg2_relaxed.cif,0.10046816,TmHfMg2,8.0,0.0
MatterGen-mp20-base,Tl6GaTe3_relaxed.cif,1.0008396,-0.3282790394372786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl6GaTe3_relaxed.cif,-0.22184289,Tl6GaTe3,4.4,2.009975124224178
MatterGen-mp20-base,Ti3Nb8Al5_relaxed.cif,0.001388099,-1.1238431770001861e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti3Nb8Al5_relaxed.cif,-0.28963953,Ti3Nb8Al5,7.8125,0.3903123748998999
MatterGen-mp20-base,Tb3Al5Ge_relaxed.cif,0.0005168244,-8.31151653156978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb3Al5Ge_relaxed.cif,-0.5657656,Tb3Al5Ge,4.388888888888889,2.7716599296147604
MatterGen-mp20-base,TmNiAs2_relaxed.cif,-0.0010431632,-6.106930157604749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmNiAs2_relaxed.cif,-0.9110335,TmNiAs2,7.0,3.3166247903554
MatterGen-mp20-base,TbZrAl9Fe_relaxed.cif,0.0008270852,-2.116924412618502,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbZrAl9Fe_relaxed.cif,-0.38612217,TbZrAl9Fe,5.916666666666667,3.200477394945253
MatterGen-mp20-base,Tb(MnS2)2_relaxed.cif,0.84443486,-0.2022412587994145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb(MnS2)2_relaxed.cif,-1.4023713,Tb(MnS2)2,4.285714285714286,1.6659862556700857
MatterGen-mp20-base,TaMoRh_relaxed.cif,-0.0011232756,-0.0264798194912594,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TaMoRh_relaxed.cif,-0.31758708,TaMoRh,8.0,0.0
MatterGen-mp20-base,TlFe3O7F_relaxed.cif,0.0007653907,-0.0340522140991629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlFe3O7F_relaxed.cif,-1.402661,TlFe3O7F,3.25,1.479019945774904
MatterGen-mp20-base,Tb2Ni3Ge5_relaxed.cif,-0.00055140257,-0.0588472936840191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2Ni3Ge5_relaxed.cif,-0.61346495,Tb2Ni3Ge5,4.8,2.08806130178211
MatterGen-mp20-base,Tb5O7_relaxed.cif,1.0020548,-1.8043432468686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb5O7_relaxed.cif,-3.8590884,Tb5O7,4.5,0.9574271077563381
MatterGen-mp20-base,Te3Mo6Se2S_relaxed.cif,-0.001577463,-2.676908211591905,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3Mo6Se2S_relaxed.cif,-0.41345873,Te3Mo6Se2S,4.25,1.479019945774904
MatterGen-mp20-base,Tm2Ru_relaxed.cif,-0.0001116842,-8.361352965737873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2Ru_relaxed.cif,-0.42834416,Tm2Ru,4.666666666666667,1.699673171197595
MatterGen-mp20-base,Te4Mo2W2SeS3_relaxed.cif,0.21751428,-2.086465945588448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4Mo2W2SeS3_relaxed.cif,-0.695336,Te4Mo2W2SeS3,3.5,1.118033988749895
MatterGen-mp20-base,Te4Mo3WSeS3_relaxed.cif,-0.0009030178,-3.084037587745326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4Mo3WSeS3_relaxed.cif,-0.7080357,Te4Mo3WSeS3,4.0,1.4142135623730951
MatterGen-mp20-base,Te4Mo(WS2)2_relaxed.cif,0.41829768,-1.2147227379669012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te4Mo(WS2)2_relaxed.cif,-0.7238976,Te4Mo(WS2)2,3.3636363636363638,1.2984415324623362
MatterGen-mp20-base,TiBeCu2_relaxed.cif,0.00031317025,-1.3269734744020988e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiBeCu2_relaxed.cif,-0.1341008,TiBeCu2,8.0,0.0
MatterGen-mp20-base,Tb2NdLu_relaxed.cif,-0.00033433363,-0.0650978522816038,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb2NdLu_relaxed.cif,0.01450932,Tb2NdLu,12.0,0.0
MatterGen-mp20-base,TbAgSn3_relaxed.cif,0.00010399893,-0.0269340834020611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbAgSn3_relaxed.cif,-0.36916035,TbAgSn3,12.0,0.0
MatterGen-mp20-base,Tl3Hg3Se(SI2)3_relaxed.cif,0.9987261,-0.1389823383373493,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tl3Hg3Se(SI2)3_relaxed.cif,-0.54310715,Tl3Hg3Se(SI2)3,1.9375,1.248436522214886
MatterGen-mp20-base,TmSnPd2_relaxed.cif,-0.00011327863,-0.1989562043755878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TmSnPd2_relaxed.cif,-0.8938937,TmSnPd2,8.0,0.0
MatterGen-mp20-base,Ta3Cl13_relaxed.cif,1.0018543,-1.617590475369764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ta3Cl13_relaxed.cif,-1.7561466,Ta3Cl13,1.875,1.2686114456365274
MatterGen-mp20-base,Te3W3Se2_relaxed.cif,-0.0034397617,-4.2294606753729145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Te3W3Se2_relaxed.cif,0.09408793,Te3W3Se2,4.5,1.5
MatterGen-mp20-base,Tm2As3O_relaxed.cif,-0.0010566749,-0.1217209357074296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tm2As3O_relaxed.cif,-1.5801163,Tm2As3O,2.6666666666666665,1.247219128924647
MatterGen-mp20-base,TiCrAs2_relaxed.cif,0.00089265034,-0.1915335170676406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiCrAs2_relaxed.cif,-0.40713274,TiCrAs2,5.0,0.0
MatterGen-mp20-base,TiVGeSbP3_relaxed.cif,-0.00059787184,-2.8287388608603856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiVGeSbP3_relaxed.cif,-0.49648422,TiVGeSbP3,6.142857142857143,2.356060357495806
MatterGen-mp20-base,TbCuSn2_relaxed.cif,0.0006458275,-0.0526692934463555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TbCuSn2_relaxed.cif,-0.484137,TbCuSn2,3.6666666666666665,2.6246692913372702
MatterGen-mp20-base,Tb8Co2SiSnGe8_relaxed.cif,0.00029572845,-0.7351245001156113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Tb8Co2SiSnGe8_relaxed.cif,-0.7732221,Tb8Co2SiSnGe8,4.45,2.3339880033967613
MatterGen-mp20-base,TiSiIr_relaxed.cif,0.00072197244,-9.901243034598148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TiSiIr_relaxed.cif,-1.0050064,TiSiIr,6.333333333333333,3.299831645537222
MatterGen-mp20-base,TlPb3_relaxed.cif,-0.001970645,-4.77663065085394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/TlPb3_relaxed.cif,-0.032289222,TlPb3,12.0,0.0
MatterGen-mp20-base,Ti7Si3C2_relaxed.cif,-0.0013597012,-0.0657799978289733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part1/Ti7Si3C2_relaxed.cif,-0.7996,Ti7Si3C2,4.583333333333333,2.812422838447701
MatterGen-mp20-base,Ca3FeSb2_relaxed.cif,-0.0012205355,-0.0366791561303924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3FeSb2_relaxed.cif,-0.7404685,Ca3FeSb2,4.166666666666667,2.1147629234082532
MatterGen-mp20-base,Ce2Al2FeC_relaxed.cif,9.994954e-06,-1.844930870395688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Al2FeC_relaxed.cif,-0.3078798,Ce2Al2FeC,2.6666666666666665,1.49071198499986
MatterGen-mp20-base,Co3PbS7_relaxed.cif,0.00054129213,-0.0750929912248058,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3PbS7_relaxed.cif,-0.6777816,Co3PbS7,3.6363636363636362,1.5534552264213692
MatterGen-mp20-base,Ce(MnAs)2_relaxed.cif,-0.0014456883,-2.5656791505262e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce(MnAs)2_relaxed.cif,-0.667135,Ce(MnAs)2,6.8,4.621688003316537
MatterGen-mp20-base,CaLa2Y3O6_relaxed.cif,0.0084586255,-1.8217600698126293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLa2Y3O6_relaxed.cif,-3.1916952,CaLa2Y3O6,4.166666666666667,1.1426091000668408
MatterGen-mp20-base,Ca3Cd3Pt2_relaxed.cif,-0.0012318194,-0.015561525111408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Cd3Pt2_relaxed.cif,-0.65584916,Ca3Cd3Pt2,4.75,2.537222891273055
MatterGen-mp20-base,Ce3Sb2Rh5_relaxed.cif,-0.0010874346,-0.0269243776385011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Sb2Rh5_relaxed.cif,-0.85833037,Ce3Sb2Rh5,5.5,2.9748949561287032
MatterGen-mp20-base,Ce8B7_relaxed.cif,-0.00066878274,-0.0132126320728888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce8B7_relaxed.cif,-0.33962482,Ce8B7,3.7333333333333334,1.7307673314329557
MatterGen-mp20-base,CeZrTiO7_relaxed.cif,0.99922216,-0.1494583779913885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZrTiO7_relaxed.cif,-3.1612904,CeZrTiO7,2.5,1.6278820596099706
MatterGen-mp20-base,BiTe2_relaxed.cif,0.4639065,-0.6789238103959655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTe2_relaxed.cif,-0.19763568,BiTe2,5.5,1.118033988749895
MatterGen-mp20-base,Ce2TiSi3_relaxed.cif,0.00037460774,-1.2703093000389123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2TiSi3_relaxed.cif,-0.73185575,Ce2TiSi3,5.666666666666667,1.699673171197595
MatterGen-mp20-base,Ce2CdGa_relaxed.cif,-0.00016709417,-0.8205498591946336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2CdGa_relaxed.cif,-0.2862487,Ce2CdGa,8.0,0.0
MatterGen-mp20-base,BiPO4_relaxed.cif,0.99880683,-0.8205185046163637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiPO4_relaxed.cif,-2.4086392,BiPO4,2.0,1.4142135623730951
MatterGen-mp20-base,Ca2Cd_relaxed.cif,-0.0023864396,-6.193912765073243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Cd_relaxed.cif,-0.2382366,Ca2Cd,9.0,1.5275252316519468
MatterGen-mp20-base,Cd(GaAs2)3_relaxed.cif,7.63312e-06,-1.0393491498155938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd(GaAs2)3_relaxed.cif,-0.14283788,Cd(GaAs2)3,4.4,0.7999999999999999
MatterGen-mp20-base,CeSi3Ni_relaxed.cif,-0.00019998103,-0.1079243811346414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSi3Ni_relaxed.cif,-0.64384043,CeSi3Ni,7.0,4.049691346263317
MatterGen-mp20-base,CeNiGe2_relaxed.cif,-0.00087708235,-0.0621323094813391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNiGe2_relaxed.cif,-0.6783248,CeNiGe2,4.625,2.9973947020704497
MatterGen-mp20-base,Ce5Sb7_relaxed.cif,-0.0006996244,-0.6295174617627508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5Sb7_relaxed.cif,-0.9343939,Ce5Sb7,7.833333333333333,3.4115815817431203
MatterGen-mp20-base,Ca3Ga7_relaxed.cif,-0.0014799461,-0.2613458218265221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Ga7_relaxed.cif,-0.47709104,Ca3Ga7,5.4,3.104834939252005
MatterGen-mp20-base,CaHf3N4_relaxed.cif,0.9973179,-2.707296292710563e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaHf3N4_relaxed.cif,-1.7968385,CaHf3N4,6.0,0.0
MatterGen-mp20-base,CaSi4O11_relaxed.cif,1.0001805,-0.1177508157431645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSi4O11_relaxed.cif,-2.500804,CaSi4O11,2.375,1.4947825928876748
MatterGen-mp20-base,Ca3Sc4Al2O11_relaxed.cif,0.99907017,-2.1554156615597773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Sc4Al2O11_relaxed.cif,-3.5622241,Ca3Sc4Al2O11,3.2,1.630950643030009
MatterGen-mp20-base,CaMn(PtO4)2_relaxed.cif,-0.001718305,-2.3350473251025813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMn(PtO4)2_relaxed.cif,-1.5527489,CaMn(PtO4)2,3.1666666666666665,1.724013405464767
MatterGen-mp20-base,Ce3YO8_relaxed.cif,0.0017031394,-1.237393802703223e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3YO8_relaxed.cif,-3.799507,Ce3YO8,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Ce2CuGe(NO)2_relaxed.cif,0.99699223,-0.1311501653102315,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2CuGe(NO)2_relaxed.cif,-1.7957559,Ce2CuGe(NO)2,2.875,1.2686114456365274
MatterGen-mp20-base,Ce2Te3O5_relaxed.cif,0.99857616,-1.5583922455703645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Te3O5_relaxed.cif,-2.4942343,Ce2Te3O5,2.5,1.2041594578792296
MatterGen-mp20-base,CeCuAu2_relaxed.cif,9.164214e-07,-5.905913002335525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCuAu2_relaxed.cif,-0.51139987,CeCuAu2,5.0,2.1213203435596424
MatterGen-mp20-base,Ce3Mn2SbAs2_relaxed.cif,-0.0012214631,-6.431649568211997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Mn2SbAs2_relaxed.cif,-0.8551476,Ce3Mn2SbAs2,6.75,0.4330127018922193
MatterGen-mp20-base,CeTl2Te3Pb_relaxed.cif,1.0101483,-0.3497584747813432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeTl2Te3Pb_relaxed.cif,-0.87759924,CeTl2Te3Pb,4.428571428571429,0.9035079029052513
MatterGen-mp20-base,CaAg3O4_relaxed.cif,-0.0018404797,-6.793178805154619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAg3O4_relaxed.cif,-1.0838306,CaAg3O4,5.5,0.7071067811865476
MatterGen-mp20-base,Ce4In3Au13_relaxed.cif,0.00061779097,-0.1888066885985262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4In3Au13_relaxed.cif,-0.5283638,Ce4In3Au13,7.65,2.308137777516758
MatterGen-mp20-base,CeZr6CuBi8_relaxed.cif,-0.00045067072,-0.0094057537617159,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZr6CuBi8_relaxed.cif,-0.41387397,CeZr6CuBi8,5.25,3.072051431861127
MatterGen-mp20-base,CaNi3P2_relaxed.cif,-0.0006801449,-0.5391933132787093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaNi3P2_relaxed.cif,-0.7958056,CaNi3P2,5.166666666666667,2.3392781412696992
MatterGen-mp20-base,BiPbO8_relaxed.cif,0.0028796494,-1.3594397510258105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiPbO8_relaxed.cif,-0.8120365,BiPbO8,2.7,1.5524174696260025
MatterGen-mp20-base,Ce3Ni3Sb5_relaxed.cif,-0.0004239343,-0.0299519909878141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ni3Sb5_relaxed.cif,-0.8489739,Ce3Ni3Sb5,4.0,2.6285149626910838
MatterGen-mp20-base,Ce3SmAl3Ru5_relaxed.cif,-0.00062316656,-0.0476112979668145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3SmAl3Ru5_relaxed.cif,-0.56815463,Ce3SmAl3Ru5,3.0833333333333335,1.3819269959814167
MatterGen-mp20-base,CaZnH2F2_relaxed.cif,1.0005718,-0.8183701717502185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaZnH2F2_relaxed.cif,-1.8378284,CaZnH2F2,2.5,1.3844373104863459
MatterGen-mp20-base,Ce2NdAg2Pd2Au3_relaxed.cif,-8.300692e-05,-0.2678969661155497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2NdAg2Pd2Au3_relaxed.cif,-0.60976267,Ce2NdAg2Pd2Au3,8.2,1.661324772583615
MatterGen-mp20-base,Ce3Se5_relaxed.cif,0.0017219521,-5.4565864000946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Se5_relaxed.cif,-2.0341616,Ce3Se5,6.25,1.299038105676658
MatterGen-mp20-base,Ce3Ge6Ir_relaxed.cif,-0.00020820275,-0.1195370559090434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ge6Ir_relaxed.cif,-0.6984619,Ce3Ge6Ir,5.6,4.363484845854286
MatterGen-mp20-base,CeNi3Sn_relaxed.cif,0.0002983585,-0.1455663558136946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNi3Sn_relaxed.cif,-0.44520327,CeNi3Sn,7.6,1.3564659966250536
MatterGen-mp20-base,CaMn3F8_relaxed.cif,1.0008967,-1.2671586435106674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMn3F8_relaxed.cif,-3.2522278,CaMn3F8,4.0,1.4142135623730951
MatterGen-mp20-base,CaAlF6_relaxed.cif,1.0033975,-1.1045414011017565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAlF6_relaxed.cif,-3.733879,CaAlF6,2.25,2.165063509461097
MatterGen-mp20-base,CaMgAlSi_relaxed.cif,-0.0008609146,-0.006654482405812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMgAlSi_relaxed.cif,-0.33040133,CaMgAlSi,5.0,4.301162633521313
MatterGen-mp20-base,CeVRh2_relaxed.cif,-0.002605617,-4.1357201287330026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeVRh2_relaxed.cif,-0.56413853,CeVRh2,4.5,1.5
MatterGen-mp20-base,Ce4Ge5_relaxed.cif,-0.000541199,-6.546059596653817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4Ge5_relaxed.cif,-0.7537379,Ce4Ge5,5.333333333333333,1.247219128924647
MatterGen-mp20-base,BiTe4MoWSe3_relaxed.cif,-0.0036456846,-4.921438148378027,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTe4MoWSe3_relaxed.cif,0.0144676715,BiTe4MoWSe3,5.2,1.8867962264113207
MatterGen-mp20-base,BiSb3SeS4_relaxed.cif,0.9986079,-4.515103860775122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiSb3SeS4_relaxed.cif,-0.54968935,BiSb3SeS4,2.2222222222222223,0.9162456945817024
MatterGen-mp20-base,Ca3P2_relaxed.cif,1.0010214,-0.3315054316057702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3P2_relaxed.cif,-1.1113,Ca3P2,3.6,1.2000000000000002
MatterGen-mp20-base,CeAlGaN2_relaxed.cif,0.998942,-1.1856745125173611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAlGaN2_relaxed.cif,-1.1831815,CeAlGaN2,2.4,0.4898979485566356
MatterGen-mp20-base,CaAlCuPbO4_relaxed.cif,1.0007957,-0.5407654133992443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAlCuPbO4_relaxed.cif,-2.3049128,CaAlCuPbO4,2.625,1.4086784586980805
MatterGen-mp20-base,Co6As5Se_relaxed.cif,-0.00023964792,-0.2689936430264106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co6As5Se_relaxed.cif,-0.30468178,Co6As5Se,7.0,1.0
MatterGen-mp20-base,BiSb3_relaxed.cif,0.0019108355,-0.5395036635752335,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiSb3_relaxed.cif,-0.12352157,BiSb3,3.0,0.0
MatterGen-mp20-base,Ca3LaI8_relaxed.cif,0.99889195,-0.0476844895435507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3LaI8_relaxed.cif,-1.5420612,Ca3LaI8,4.0,1.4142135623730951
MatterGen-mp20-base,Cd3SnS4_relaxed.cif,0.0019759312,-1.0169015875655073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3SnS4_relaxed.cif,-0.79830086,Cd3SnS4,6.0,0.0
MatterGen-mp20-base,CdH8(ClO)3_relaxed.cif,0.99933326,-4.338707202591487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdH8(ClO)3_relaxed.cif,-1.2294103,CdH8(ClO)3,1.5333333333333334,0.8055363982396382
MatterGen-mp20-base,CaNdMnVO6_relaxed.cif,0.9975252,-4.588487207452576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaNdMnVO6_relaxed.cif,-2.9512544,CaNdMnVO6,3.1,1.8681541692269406
MatterGen-mp20-base,Ce3(Cu4Si)2_relaxed.cif,-7.243827e-05,-0.0518406170964285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3(Cu4Si)2_relaxed.cif,-0.3211918,Ce3(Cu4Si)2,5.153846153846154,2.142828965720634
MatterGen-mp20-base,Ca2Fe5As8_relaxed.cif,0.0007572472,-0.0205997408766686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Fe5As8_relaxed.cif,-0.4318962,Ca2Fe5As8,4.466666666666667,1.6679994670929073
MatterGen-mp20-base,Ca6MnAl5_relaxed.cif,-0.0011284798,-0.1290720229264872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca6MnAl5_relaxed.cif,-0.16805974,Ca6MnAl5,4.5,2.5
MatterGen-mp20-base,Ca2Cu2AsPO2_relaxed.cif,-4.9479306e-05,-0.2452588162027925,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Cu2AsPO2_relaxed.cif,-1.5031978,Ca2Cu2AsPO2,2.625,1.1110243021644486
MatterGen-mp20-base,CaGd(AgO2)2_relaxed.cif,0.3377572,-2.8512393313443303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaGd(AgO2)2_relaxed.cif,-2.1938732,CaGd(AgO2)2,5.0,0.7071067811865476
MatterGen-mp20-base,Ca4FeMoH2CO11_relaxed.cif,0.9991149,-0.8971747373263433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4FeMoH2CO11_relaxed.cif,-2.479657,Ca4FeMoH2CO11,1.9,1.3379088160259653
MatterGen-mp20-base,Ce3Cd(SnAu)3_relaxed.cif,0.0007434115,-0.0423680307931976,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Cd(SnAu)3_relaxed.cif,-0.61662066,Ce3Cd(SnAu)3,4.9,2.7730849247724096
MatterGen-mp20-base,ClF3_relaxed.cif,0.9992398,-0.3990580932886327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/ClF3_relaxed.cif,-1.0588576,ClF3,1.5,0.8660254037844386
MatterGen-mp20-base,Ce2Co5N_relaxed.cif,-0.0015886389,-8.68637279039104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Co5N_relaxed.cif,-0.5305738,Ce2Co5N,3.5,2.0615528128088303
MatterGen-mp20-base,Ce2SmInPd7_relaxed.cif,-0.0010246076,-0.4473832867701134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2SmInPd7_relaxed.cif,-0.81252253,Ce2SmInPd7,8.363636363636363,3.023325299693798
MatterGen-mp20-base,CaVO4_relaxed.cif,0.999122,-0.719885898114304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaVO4_relaxed.cif,-2.797723,CaVO4,2.6666666666666665,2.6246692913372702
MatterGen-mp20-base,CeSiGeRuRh_relaxed.cif,-0.0002831705,-0.0181452978720689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSiGeRuRh_relaxed.cif,-0.88035345,CeSiGeRuRh,6.8,4.621688003316537
MatterGen-mp20-base,Ca3CeCuO7_relaxed.cif,0.99793184,-1.1748800355206288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3CeCuO7_relaxed.cif,-2.7971683,Ca3CeCuO7,3.0,2.041241452319315
MatterGen-mp20-base,Ce5Cu2S7_relaxed.cif,0.999202,-0.0453643460575717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5Cu2S7_relaxed.cif,-1.963007,Ce5Cu2S7,4.428571428571429,1.7612611437054218
MatterGen-mp20-base,CaMo(HO)8_relaxed.cif,0.9990057,-0.8147005455446223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMo(HO)8_relaxed.cif,-1.7964407,CaMo(HO)8,1.8888888888888888,1.4487116456005884
MatterGen-mp20-base,CdH6I2O9_relaxed.cif,0.9983647,-1.0494880855883149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdH6I2O9_relaxed.cif,-1.1859943,CdH6I2O9,1.8333333333333333,1.2133516482134197
MatterGen-mp20-base,CeSi4Pd7_relaxed.cif,0.00031875074,-0.0423690355174782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSi4Pd7_relaxed.cif,-0.74445343,CeSi4Pd7,5.583333333333333,3.0402393911591163
MatterGen-mp20-base,Ce(MnGe)2_relaxed.cif,-0.0011930428,-1.2881164584427314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce(MnGe)2_relaxed.cif,-0.41898796,Ce(MnGe)2,6.8,4.621688003316537
MatterGen-mp20-base,Co4Se5_relaxed.cif,2.3256987e-05,-0.0449388166606634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co4Se5_relaxed.cif,-0.33181524,Co4Se5,4.222222222222222,0.7856742013183862
MatterGen-mp20-base,Co2AgH2O7_relaxed.cif,0.00032747537,-2.033794533768669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co2AgH2O7_relaxed.cif,-0.84550846,Co2AgH2O7,2.5833333333333335,1.6562172428626494
MatterGen-mp20-base,BiTePd_relaxed.cif,-0.00088310614,-0.6981775947305593,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTePd_relaxed.cif,-0.46024096,BiTePd,4.0,1.4142135623730951
MatterGen-mp20-base,CeAg5_relaxed.cif,0.00015809387,-4.6292428405006024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAg5_relaxed.cif,-0.10505268,CeAg5,8.0,2.0
MatterGen-mp20-base,CaSm7Se8_relaxed.cif,-0.0011300147,-7.256570975000473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSm7Se8_relaxed.cif,-2.03477,CaSm7Se8,6.0,0.0
MatterGen-mp20-base,Ca4Mn3FeO8_relaxed.cif,0.9976789,-0.1225757386174334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Mn3FeO8_relaxed.cif,-2.5102348,Ca4Mn3FeO8,3.0,1.0
MatterGen-mp20-base,Ce2As3Pd5_relaxed.cif,0.0001799129,-0.4124008756889306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2As3Pd5_relaxed.cif,-0.8684478,Ce2As3Pd5,5.5,3.0740852297878796
MatterGen-mp20-base,CeYAl3_relaxed.cif,0.0005550012,-0.0152995738041177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeYAl3_relaxed.cif,-0.42108336,CeYAl3,5.0,2.0976176963403033
MatterGen-mp20-base,Ce5ScSi8(Os2C)2_relaxed.cif,-0.00016769394,-0.0397826457194793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5ScSi8(Os2C)2_relaxed.cif,-0.6489743,Ce5ScSi8(Os2C)2,3.9,2.211334438749598
MatterGen-mp20-base,CePr3(SiPd)7_relaxed.cif,0.0004265234,-6.426429075216984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CePr3(SiPd)7_relaxed.cif,-0.9155172,CePr3(SiPd)7,6.666666666666667,4.521553322083512
MatterGen-mp20-base,Ce2NdEr_relaxed.cif,-0.00035447627,-4.4115698257219977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2NdEr_relaxed.cif,0.14656681,Ce2NdEr,12.0,0.0
MatterGen-mp20-base,Ce3CuSb5_relaxed.cif,-0.000681933,-0.481589574911047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3CuSb5_relaxed.cif,-0.8662709,Ce3CuSb5,6.222222222222222,3.224137361899313
MatterGen-mp20-base,CdP(H2O3)2_relaxed.cif,0.9995706,-0.3697607259400496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdP(H2O3)2_relaxed.cif,-1.7978415,CdP(H2O3)2,1.75,1.299038105676658
MatterGen-mp20-base,Ce2Ge6Rh_relaxed.cif,1.2073666e-05,-0.0427578687544184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Ge6Rh_relaxed.cif,-0.59967256,Ce2Ge6Rh,6.0,5.395471352079548
MatterGen-mp20-base,Ce2Y(AlPt)3_relaxed.cif,-0.0010088235,-1.1919903846397546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Y(AlPt)3_relaxed.cif,-1.0250419,Ce2Y(AlPt)3,5.111111111111111,2.7261875880856214
MatterGen-mp20-base,CoAs3S8_relaxed.cif,0.0033219792,-0.092660227877184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoAs3S8_relaxed.cif,-0.52626,CoAs3S8,4.0,1.4142135623730951
MatterGen-mp20-base,CeGa3H_relaxed.cif,-0.000958737,6.135460922880465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGa3H_relaxed.cif,-0.47917184,CeGa3H,4.8,1.3266499161421599
MatterGen-mp20-base,Ca2Sn2MoN4_relaxed.cif,0.0023064613,-1.094395975537105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Sn2MoN4_relaxed.cif,-0.58956337,Ca2Sn2MoN4,2.3333333333333335,1.3333333333333333
MatterGen-mp20-base,Ce2Se3_relaxed.cif,0.0012328811,-5.95016194105614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Se3_relaxed.cif,-2.0567515,Ce2Se3,5.2,1.4352700094407322
MatterGen-mp20-base,BiTe3Pb_relaxed.cif,-0.0016057529,-0.0391431616483663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTe3Pb_relaxed.cif,-0.2804734,BiTe3Pb,6.0,0.0
MatterGen-mp20-base,Ca5N3_relaxed.cif,0.0002797693,-1.6055899597643786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5N3_relaxed.cif,-0.8803625,Ca5N3,3.75,1.299038105676658
MatterGen-mp20-base,Cd3SnO6_relaxed.cif,1.0001343,-0.1013469085820276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3SnO6_relaxed.cif,-1.4743423,Cd3SnO6,4.1,1.9209372712298547
MatterGen-mp20-base,CaTi4Cd2CuO11_relaxed.cif,0.999719,-0.1017731119230833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTi4Cd2CuO11_relaxed.cif,-2.8162053,CaTi4Cd2CuO11,2.6842105263157894,1.172160918490531
MatterGen-mp20-base,Ce2Cu5Ge3_relaxed.cif,-0.00015226752,-0.0208958231312557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Cu5Ge3_relaxed.cif,-0.41808724,Ce2Cu5Ge3,5.0,2.449489742783178
MatterGen-mp20-base,Ca5Al4O11_relaxed.cif,0.99958444,-0.0955358552824914,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Al4O11_relaxed.cif,-3.384097,Ca5Al4O11,2.75,1.5451537140362444
MatterGen-mp20-base,CeCu4Ni_relaxed.cif,0.00025945902,-8.451166558176352e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCu4Ni_relaxed.cif,-0.21060637,CeCu4Ni,7.0,1.0
MatterGen-mp20-base,CeIn7Rh4_relaxed.cif,-0.0005817227,-0.0027332638273997,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeIn7Rh4_relaxed.cif,-0.48599735,CeIn7Rh4,6.333333333333333,2.6246692913372702
MatterGen-mp20-base,Cd2Ni8SnO_relaxed.cif,0.000302881,-1.249155731149071,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2Ni8SnO_relaxed.cif,-0.229519,Cd2Ni8SnO,8.0,3.0550504633038935
MatterGen-mp20-base,CaAg4Sn_relaxed.cif,-0.00063690543,-0.6395279359385323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAg4Sn_relaxed.cif,-0.2481964,CaAg4Sn,7.0,1.0
MatterGen-mp20-base,CaEu2Cl8_relaxed.cif,-0.00052238256,-0.2822765455158137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaEu2Cl8_relaxed.cif,-2.4227164,CaEu2Cl8,4.363636363636363,2.2268088570756164
MatterGen-mp20-base,CeTi2PO2_relaxed.cif,0.0004244037,-0.3819748866050822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeTi2PO2_relaxed.cif,-2.2971315,CeTi2PO2,4.0,0.0
MatterGen-mp20-base,CeNd2Cu6As4Se_relaxed.cif,-7.888675e-05,-0.0586224407623792,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNd2Cu6As4Se_relaxed.cif,-0.7851645,CeNd2Cu6As4Se,4.571428571428571,1.9897697538834456
MatterGen-mp20-base,Ce4AlSn5_relaxed.cif,0.00057452545,-0.0332783169263931,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4AlSn5_relaxed.cif,-0.589995,Ce4AlSn5,4.4,3.2619012860600183
MatterGen-mp20-base,CeLu2Cd_relaxed.cif,-0.0009533763,-1.7108535777597382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeLu2Cd_relaxed.cif,-0.15045366,CeLu2Cd,8.0,0.0
MatterGen-mp20-base,CoF4_relaxed.cif,1.002357,-0.5283333210712212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoF4_relaxed.cif,-1.832288,CoF4,2.4,1.8547236990991407
MatterGen-mp20-base,Ce2PrYN4_relaxed.cif,0.00033734366,-1.217249821876298e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2PrYN4_relaxed.cif,-1.7002236,Ce2PrYN4,6.0,0.0
MatterGen-mp20-base,CeMo4HWSe2S2N_relaxed.cif,-0.003212534,-0.0677164132846221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMo4HWSe2S2N_relaxed.cif,-0.82460856,CeMo4HWSe2S2N,4.083333333333333,1.3819269959814167
MatterGen-mp20-base,Ce2Ga_relaxed.cif,-0.00067909434,-9.27281556232614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Ga_relaxed.cif,-0.31230175,Ce2Ga,5.666666666666667,3.0912061651652345
MatterGen-mp20-base,Ce5MgInCuNiS_relaxed.cif,-0.0012128353,-0.8352342732511899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5MgInCuNiS_relaxed.cif,-0.5125233,Ce5MgInCuNiS,4.6,2.90516780926679
MatterGen-mp20-base,Ca2Pd3Pb5_relaxed.cif,-0.001782503,-0.6196621891131622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Pd3Pb5_relaxed.cif,-0.41911754,Ca2Pd3Pb5,5.2,2.993325909419153
MatterGen-mp20-base,CaY2Fe4O6F7_relaxed.cif,1.0015845,-0.1766056944925004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaY2Fe4O6F7_relaxed.cif,-3.003401,CaY2Fe4O6F7,2.55,1.7168284713389397
MatterGen-mp20-base,Co5Ni3As4_relaxed.cif,-0.0007744916,-1.1314058999618917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co5Ni3As4_relaxed.cif,-0.18473148,Co5Ni3As4,5.333333333333333,1.247219128924647
MatterGen-mp20-base,Ca3TaN4_relaxed.cif,0.9990152,-0.0271979351892938,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3TaN4_relaxed.cif,-1.317595,Ca3TaN4,3.25,2.331844763272204
MatterGen-mp20-base,BiF8_relaxed.cif,1.0031756,-0.628054815994207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiF8_relaxed.cif,-1.614096,BiF8,2.2222222222222223,1.3966450099973928
MatterGen-mp20-base,Ce3Co5(GeSb4)2_relaxed.cif,7.605553e-05,-0.0220516028920831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Co5(GeSb4)2_relaxed.cif,-0.63187027,Ce3Co5(GeSb4)2,4.0,2.260776661041756
MatterGen-mp20-base,CeSc3_relaxed.cif,-0.0014387444,-0.5951270304315678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSc3_relaxed.cif,0.007179275,CeSc3,12.0,0.0
MatterGen-mp20-base,CeBiO3_relaxed.cif,0.15027817,-1.3191995262527002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeBiO3_relaxed.cif,-2.8316598,CeBiO3,3.2,1.4696938456699067
MatterGen-mp20-base,Ce2B3C2_relaxed.cif,-0.000114735216,-1.8058678511796509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2B3C2_relaxed.cif,-0.43194383,Ce2B3C2,2.857142857142857,1.5518257844571737
MatterGen-mp20-base,Ca4(Cd4Ga)3_relaxed.cif,-0.0011888444,-0.017601085197203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4(Cd4Ga)3_relaxed.cif,-0.28902248,Ca4(Cd4Ga)3,5.7894736842105265,3.138537161236963
MatterGen-mp20-base,Ce3(AsPd)4_relaxed.cif,0.00012633577,-6.588329061910439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3(AsPd)4_relaxed.cif,-1.0617414,Ce3(AsPd)4,5.545454545454546,2.965364805509107
MatterGen-mp20-base,CaBiPt2_relaxed.cif,-0.0020068549,-0.991378171816438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaBiPt2_relaxed.cif,-0.4894768,CaBiPt2,8.0,0.0
MatterGen-mp20-base,Ce2CuPd_relaxed.cif,-0.000858292,-1.289717652894581,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2CuPd_relaxed.cif,-0.30578166,Ce2CuPd,8.0,0.0
MatterGen-mp20-base,Ce4Si5Ni2_relaxed.cif,-0.00023119152,-0.0531284870672655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4Si5Ni2_relaxed.cif,-0.8009856,Ce4Si5Ni2,5.454545454545454,3.869781209780502
MatterGen-mp20-base,Ce2MgSi4Sn_relaxed.cif,-0.00018683448,-0.9389674523624408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2MgSi4Sn_relaxed.cif,-0.48089063,Ce2MgSi4Sn,4.5,3.24037034920393
MatterGen-mp20-base,Ca3Mn3O8_relaxed.cif,0.9955827,-0.1406896226549288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Mn3O8_relaxed.cif,-2.5476825,Ca3Mn3O8,2.9285714285714284,1.533636468113135
MatterGen-mp20-base,Ce2Cu3(BiPd)2_relaxed.cif,-0.0013507232,-7.761896843800925e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Cu3(BiPd)2_relaxed.cif,-0.48909175,Ce2Cu3(BiPd)2,6.166666666666667,2.3629078131263044
MatterGen-mp20-base,Ce2Cu3Sn5_relaxed.cif,0.0010682717,-0.027366531879669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Cu3Sn5_relaxed.cif,-0.3730585,Ce2Cu3Sn5,5.2,4.707440918375928
MatterGen-mp20-base,CaMnCl2OF_relaxed.cif,0.00038587302,-2.171965598874804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMnCl2OF_relaxed.cif,-2.663416,CaMnCl2OF,3.0,1.5275252316519468
MatterGen-mp20-base,Ca4TiGa2CuH10_relaxed.cif,0.0009488724,-4.424954204192605,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4TiGa2CuH10_relaxed.cif,-0.53391135,Ca4TiGa2CuH10,3.0555555555555554,2.2723512595797284
MatterGen-mp20-base,CeZnF6_relaxed.cif,-0.0023512617,-1.305213638815132e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZnF6_relaxed.cif,-3.5192575,CeZnF6,3.0,1.7320508075688772
MatterGen-mp20-base,Ca4Fe3CoO12_relaxed.cif,-0.0011417754,-3.0053959368126404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Fe3CoO12_relaxed.cif,-2.208232,Ca4Fe3CoO12,3.4,1.7435595774162695
MatterGen-mp20-base,Ce4Si7C_relaxed.cif,0.00016978383,-2.365854488245584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4Si7C_relaxed.cif,-0.6798439,Ce4Si7C,5.583333333333333,4.590902840279774
MatterGen-mp20-base,Ca4Si4Pt3Au_relaxed.cif,-0.0005033128,-0.0344324650378756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Si4Pt3Au_relaxed.cif,-0.9261658,Ca4Si4Pt3Au,6.25,3.418698582794336
MatterGen-mp20-base,Ce6Ni3Sn5_relaxed.cif,0.00029943883,-1.2975701818150238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce6Ni3Sn5_relaxed.cif,-0.6043396,Ce6Ni3Sn5,4.571428571428571,2.4411439272335804
MatterGen-mp20-base,Ca2Y2Zr2PbO11_relaxed.cif,1.000538,-0.0989978785985287,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Y2Zr2PbO11_relaxed.cif,-3.295394,Ca2Y2Zr2PbO11,3.8333333333333335,1.3844373104863459
MatterGen-mp20-base,Ca4Pd7_relaxed.cif,-0.0014493018,-3.43181047500284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Pd7_relaxed.cif,-0.7065129,Ca4Pd7,6.363636363636363,2.10076727423479
MatterGen-mp20-base,Ca3EuMgGa(SiO6)2_relaxed.cif,0.29925436,-0.0243389874993606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3EuMgGa(SiO6)2_relaxed.cif,-2.9157183,Ca3EuMgGa(SiO6)2,2.6,2.0346989949375804
MatterGen-mp20-base,CeZn5Pd_relaxed.cif,-0.000296928,-0.0241741477164528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZn5Pd_relaxed.cif,-0.40793306,CeZn5Pd,6.357142857142857,1.2876968840942822
MatterGen-mp20-base,Ca2Mn3O7_relaxed.cif,-0.00062036887,-1.7985572408208368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Mn3O7_relaxed.cif,-2.3470097,Ca2Mn3O7,2.5833333333333335,1.8911342863183696
MatterGen-mp20-base,Cd2PbI6_relaxed.cif,0.998592,-0.6053821744103945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2PbI6_relaxed.cif,-0.61810195,Cd2PbI6,4.0,1.4142135623730951
MatterGen-mp20-base,Ce2PrAs4Pd5_relaxed.cif,-0.00015866011,-0.0270032025216467,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2PrAs4Pd5_relaxed.cif,-0.97400975,Ce2PrAs4Pd5,5.25,3.788689307223102
MatterGen-mp20-base,CaLaHg2_relaxed.cif,-0.002065327,-3.923465928960389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLaHg2_relaxed.cif,-0.5571488,CaLaHg2,8.0,0.0
MatterGen-mp20-base,Ce4(InAu)3_relaxed.cif,0.000593964,-0.8514066634454782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4(InAu)3_relaxed.cif,-0.58248425,Ce4(InAu)3,5.4,1.7435595774162693
MatterGen-mp20-base,Ca4(AlNi)3_relaxed.cif,-0.0009980276,-0.0290359361540005,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4(AlNi)3_relaxed.cif,-0.35454738,Ca4(AlNi)3,4.7,2.193171219946131
MatterGen-mp20-base,Ce2Al_relaxed.cif,-2.3975968e-05,-8.362492818999486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Al_relaxed.cif,-0.24004135,Ce2Al,4.666666666666667,3.7712361663282534
MatterGen-mp20-base,Cd3Ga3Te5As_relaxed.cif,0.99905753,-0.2676263223804182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3Ga3Te5As_relaxed.cif,-0.3877774,Cd3Ga3Te5As,3.3333333333333335,0.4714045207910317
MatterGen-mp20-base,CeCdPd2_relaxed.cif,0.00046455115,-3.4368197420547054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCdPd2_relaxed.cif,-0.6434717,CeCdPd2,8.0,0.0
MatterGen-mp20-base,Cd4SbTe3_relaxed.cif,0.9982637,-0.1262088328426863,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd4SbTe3_relaxed.cif,-0.32717144,Cd4SbTe3,4.0,0.0
MatterGen-mp20-base,Ce3Zn3Sn5_relaxed.cif,-0.00040135533,-2.582668679841653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Zn3Sn5_relaxed.cif,-0.49671566,Ce3Zn3Sn5,5.818181818181818,2.442732516826255
MatterGen-mp20-base,CaCe4S3O4_relaxed.cif,0.9987447,-2.0721200412543497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCe4S3O4_relaxed.cif,-3.1881592,CaCe4S3O4,3.8333333333333335,0.8975274678557508
MatterGen-mp20-base,Ce3Mg_relaxed.cif,-0.0013303347,-3.6092821824534737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Mg_relaxed.cif,0.112066776,Ce3Mg,12.0,0.0
MatterGen-mp20-base,CaPPt_relaxed.cif,-0.0010537431,-9.330927092698513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPPt_relaxed.cif,-1.1636354,CaPPt,6.0,4.242640687119285
MatterGen-mp20-base,CdTe7Mo3S_relaxed.cif,0.31133127,-3.2897323613078395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdTe7Mo3S_relaxed.cif,-0.5442016,CdTe7Mo3S,3.75,1.299038105676658
MatterGen-mp20-base,Ca(SiAg)2_relaxed.cif,-0.0008538738,-7.754647697137953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca(SiAg)2_relaxed.cif,-0.27951226,Ca(SiAg)2,5.2,5.5641710972974225
MatterGen-mp20-base,CeBiO4_relaxed.cif,-0.002124384,-13.164759869644987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeBiO4_relaxed.cif,-2.7199976,CeBiO4,4.0,1.4142135623730951
MatterGen-mp20-base,C4OF15_relaxed.cif,1.0009167,-0.8124168589153891,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/C4OF15_relaxed.cif,-2.0538793,C4OF15,1.6,1.2
MatterGen-mp20-base,CeLu3_relaxed.cif,-0.0004440844,-0.0447061126040448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeLu3_relaxed.cif,-0.0014386475,CeLu3,12.0,0.0
MatterGen-mp20-base,CeZrO3_relaxed.cif,0.99792564,-0.0752346328025207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZrO3_relaxed.cif,-3.6309838,CeZrO3,4.5,1.6881943016134133
MatterGen-mp20-base,CeSm6TlO12_relaxed.cif,1.0005391,-8.460704434889939,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSm6TlO12_relaxed.cif,-3.5392754,CeSm6TlO12,3.85,1.2359207094308275
MatterGen-mp20-base,Ca3Cu2As2O9_relaxed.cif,0.9980403,-0.1961658735824117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Cu2As2O9_relaxed.cif,-2.2371638,Ca3Cu2As2O9,2.5,1.4577379737113252
MatterGen-mp20-base,Cd2CuPb_relaxed.cif,-0.0023379587,-0.993422007539384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2CuPb_relaxed.cif,0.04738401,Cd2CuPb,4.5,2.598076211353316
MatterGen-mp20-base,CeY(ErSe4)2_relaxed.cif,0.99849737,-0.0534323609879815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeY(ErSe4)2_relaxed.cif,-1.636741,CeY(ErSe4)2,4.666666666666667,2.8674417556808756
MatterGen-mp20-base,Ca2SbAs_relaxed.cif,-3.4734607e-05,-2.498850757021602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2SbAs_relaxed.cif,-0.942569,Ca2SbAs,7.0,3.3166247903554
MatterGen-mp20-base,CaLuScIn_relaxed.cif,-0.0011375062,-1.7005582985623695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLuScIn_relaxed.cif,-0.18985772,CaLuScIn,8.0,0.0
MatterGen-mp20-base,CeCo3As5_relaxed.cif,-0.00033115223,-0.7320452856737653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCo3As5_relaxed.cif,-0.6213017,CeCo3As5,4.555555555555555,1.9499920860871383
MatterGen-mp20-base,Ce3BrNO2F_relaxed.cif,0.9967588,-0.6444041450466668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3BrNO2F_relaxed.cif,-3.0812569,Ce3BrNO2F,4.25,2.331844763272204
MatterGen-mp20-base,CaSb7O12_relaxed.cif,0.99853885,-0.6080011367486703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSb7O12_relaxed.cif,-1.9563469,CaSb7O12,2.35,1.107925990308017
MatterGen-mp20-base,Ca2PdPb2_relaxed.cif,-0.0017892569,-0.622823627880528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2PdPb2_relaxed.cif,-0.5463834,Ca2PdPb2,7.2,2.7856776554368237
MatterGen-mp20-base,Ce2Mn2(SiC)3_relaxed.cif,-0.00020077825,-0.1949761173263785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Mn2(SiC)3_relaxed.cif,-0.4153474,Ce2Mn2(SiC)3,3.5,1.5652475842498528
MatterGen-mp20-base,CoHO3_relaxed.cif,-0.00034292042,-9.500684944722904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoHO3_relaxed.cif,-0.9514915,CoHO3,2.8,1.8330302779823358
MatterGen-mp20-base,CeNd2Lu_relaxed.cif,-3.9029866e-05,-2.5915824942245465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNd2Lu_relaxed.cif,0.03240399,CeNd2Lu,12.0,0.0
MatterGen-mp20-base,Co4Ni3Ge4O_relaxed.cif,-9.9912286e-05,-2.555423097169081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co4Ni3Ge4O_relaxed.cif,-0.15244244,Co4Ni3Ge4O,6.833333333333333,3.3124344857252983
MatterGen-mp20-base,CeSmScAl5_relaxed.cif,-2.7656555e-05,-0.0841267168408273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSmScAl5_relaxed.cif,-0.4343559,CeSmScAl5,7.5,4.527692569068709
MatterGen-mp20-base,CaSiAu3_relaxed.cif,0.0015081763,-0.3557868517969269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSiAu3_relaxed.cif,-0.5207022,CaSiAu3,5.2,5.5641710972974225
MatterGen-mp20-base,Cd3Ga(TeS)2_relaxed.cif,0.99783754,-3.12687070768554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3Ga(TeS)2_relaxed.cif,-0.7584448,Cd3Ga(TeS)2,3.75,0.6614378277661477
MatterGen-mp20-base,CeCrO4_relaxed.cif,0.99883914,-3.377847072098621,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCrO4_relaxed.cif,-2.7357495,CeCrO4,2.6666666666666665,2.6246692913372707
MatterGen-mp20-base,CeSm2Fe4Si5_relaxed.cif,-6.800145e-05,-2.4563397546079484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSm2Fe4Si5_relaxed.cif,-0.63111895,CeSm2Fe4Si5,6.166666666666667,4.597704741377907
MatterGen-mp20-base,CeMgPt_relaxed.cif,0.00016983971,1.89510988968166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMgPt_relaxed.cif,-0.81793976,CeMgPt,6.333333333333333,1.8856180831641267
MatterGen-mp20-base,CeGa2Au_relaxed.cif,-4.7892332e-05,-0.0302557193416958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGa2Au_relaxed.cif,-0.6160759,CeGa2Au,5.0,2.1213203435596424
MatterGen-mp20-base,CaSBr_relaxed.cif,0.99972427,-1.509129378626353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSBr_relaxed.cif,-1.8215531,CaSBr,4.0,1.4142135623730951
MatterGen-mp20-base,Ca2ZnSnI_relaxed.cif,-0.0021749958,-0.9604470303275904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2ZnSnI_relaxed.cif,-0.9339001,Ca2ZnSnI,6.0,2.6832815729997477
MatterGen-mp20-base,CeGePd_relaxed.cif,-3.2626092e-05,-5.5525184205857794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGePd_relaxed.cif,-0.8619456,CeGePd,6.0,4.242640687119285
MatterGen-mp20-base,CaYb7_relaxed.cif,-0.0009349212,-1.966936566311648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYb7_relaxed.cif,0.086042285,CaYb7,12.0,0.0
MatterGen-mp20-base,CaPr3_relaxed.cif,-0.00100841,-6.501521593730302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPr3_relaxed.cif,0.024820268,CaPr3,12.0,0.0
MatterGen-mp20-base,Ca3C2Cl_relaxed.cif,1.0061598,-1.1467458967450417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3C2Cl_relaxed.cif,0.041391283,Ca3C2Cl,5.0,1.4142135623730951
MatterGen-mp20-base,Ca5Os2O12F_relaxed.cif,-0.0028649233,-0.0902005678668116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Os2O12F_relaxed.cif,-2.6018062,Ca5Os2O12F,2.55,1.9868316486305528
MatterGen-mp20-base,CeBi5_relaxed.cif,-0.0001533404,-0.1383497969736601,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeBi5_relaxed.cif,-0.3141315,CeBi5,9.333333333333334,1.8856180831641267
MatterGen-mp20-base,Co3Ni5Ge4_relaxed.cif,8.548424e-05,-1.2906128736763128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3Ni5Ge4_relaxed.cif,-0.23264983,Co3Ni5Ge4,7.166666666666667,1.7716909687891083
MatterGen-mp20-base,Ce2Cu5Sn11RhAu_relaxed.cif,0.00062509254,-8.087849460736236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Cu5Sn11RhAu_relaxed.cif,-0.31423628,Ce2Cu5Sn11RhAu,4.55,2.15580611373101
MatterGen-mp20-base,CaDyP2_relaxed.cif,-0.00077569485,-1.3174615092037026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaDyP2_relaxed.cif,-1.4014578,CaDyP2,6.0,0.0
MatterGen-mp20-base,CeSm(Al2Rh)2_relaxed.cif,0.00029088184,-0.0567171966991574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSm(Al2Rh)2_relaxed.cif,-0.8189751,CeSm(Al2Rh)2,7.0,1.9364916731037085
MatterGen-mp20-base,Ce6YAg2S11_relaxed.cif,0.99894667,-0.019065450127937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce6YAg2S11_relaxed.cif,-2.0872896,Ce6YAg2S11,4.6,1.772004514666935
MatterGen-mp20-base,Ca7CdPt4_relaxed.cif,-0.0018551871,-0.0208539249829928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca7CdPt4_relaxed.cif,-0.77971613,Ca7CdPt4,5.0,1.8257418583505538
MatterGen-mp20-base,Ce3Ge7Rh_relaxed.cif,-0.00018043071,-0.0596301896709937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ge7Rh_relaxed.cif,-0.67450476,Ce3Ge7Rh,7.090909090909091,4.230936828443671
MatterGen-mp20-base,Ca2Co2Si2HO9_relaxed.cif,1.0006516,-0.1050846223720965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Co2Si2HO9_relaxed.cif,-2.5975068,Ca2Co2Si2HO9,2.4375,2.0300477211139643
MatterGen-mp20-base,CeCdAu2_relaxed.cif,-0.000414107,-5.3191282486181414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCdAu2_relaxed.cif,-0.58177495,CeCdAu2,8.0,0.0
MatterGen-mp20-base,Cd3I7_relaxed.cif,0.99819946,-1.351113491215098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3I7_relaxed.cif,-0.5692558,Cd3I7,2.8,1.4696938456699071
MatterGen-mp20-base,Ce3LuMo4(Se3S)2_relaxed.cif,0.0015097558,-0.0297628051789577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3LuMo4(Se3S)2_relaxed.cif,-1.4166576,Ce3LuMo4(Se3S)2,4.375,1.8666480653835098
MatterGen-mp20-base,Ca7PdPt5N2_relaxed.cif,-0.0014360249,-0.0343607179812869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca7PdPt5N2_relaxed.cif,-0.93149924,Ca7PdPt5N2,3.1333333333333333,2.2764494771951833
MatterGen-mp20-base,CeAu2_relaxed.cif,0.0005935766,-6.713758624673569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAu2_relaxed.cif,-0.66382396,CeAu2,6.666666666666667,5.185449728701348
MatterGen-mp20-base,CaOsO3_relaxed.cif,-0.0014601462,-1.199803126492569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaOsO3_relaxed.cif,-2.249649,CaOsO3,3.0,1.5491933384829668
MatterGen-mp20-base,CaMgZn_relaxed.cif,-0.0013447255,-8.401957235706469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMgZn_relaxed.cif,-0.22975586,CaMgZn,8.666666666666666,3.771236166328254
MatterGen-mp20-base,Ce4SiAg4_relaxed.cif,4.8030168e-05,-0.0265652410387757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4SiAg4_relaxed.cif,-0.26314586,Ce4SiAg4,4.111111111111111,2.5579698740491863
MatterGen-mp20-base,Ca2Pd_relaxed.cif,-0.0015739799,-6.012498927543986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Pd_relaxed.cif,-0.57091296,Ca2Pd,6.0,2.8284271247461903
MatterGen-mp20-base,CeAl2Au5_relaxed.cif,0.0006164089,-0.5145922634921867,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAl2Au5_relaxed.cif,-0.5582838,CeAl2Au5,5.125,3.515590277606308
MatterGen-mp20-base,BiTeI2_relaxed.cif,0.9997926,-0.460298020781496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTeI2_relaxed.cif,-0.22029287,BiTeI2,3.5,1.8027756377319946
MatterGen-mp20-base,Ca5Mg3Al3Si_relaxed.cif,-0.0018134415,-0.0192487828846124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Mg3Al3Si_relaxed.cif,-0.23102736,Ca5Mg3Al3Si,5.333333333333333,2.0949675149960894
MatterGen-mp20-base,CaNi2O5_relaxed.cif,1.0012351,-0.0991445766077961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaNi2O5_relaxed.cif,-1.3099849,CaNi2O5,3.6875,1.7218721642444887
MatterGen-mp20-base,CdGe4BiTe6_relaxed.cif,-0.060476333,-1.5746000197381682,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdGe4BiTe6_relaxed.cif,-0.13662049,CdGe4BiTe6,4.5,1.1902380714238083
MatterGen-mp20-base,Ca8(VN3)3_relaxed.cif,0.00030691177,-0.0594952077172244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca8(VN3)3_relaxed.cif,-1.2566931,Ca8(VN3)3,2.4,1.1575836902790226
MatterGen-mp20-base,Ce3Sn_relaxed.cif,-0.00032495707,-7.07621507242599e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Sn_relaxed.cif,-0.3129518,Ce3Sn,12.0,0.0
MatterGen-mp20-base,CeMgNi2_relaxed.cif,0.00017419085,-0.6861077220778953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMgNi2_relaxed.cif,-0.26240557,CeMgNi2,8.0,0.0
MatterGen-mp20-base,Ca2CuO_relaxed.cif,-0.0004998371,-1.0719926783791405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2CuO_relaxed.cif,-1.6497718,Ca2CuO,3.0,1.0
MatterGen-mp20-base,CaFeP12_relaxed.cif,1.0023794,-0.1261249053500354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaFeP12_relaxed.cif,-0.21466434,CaFeP12,3.4285714285714284,1.2371791482634837
MatterGen-mp20-base,Ca2Tl3PdPt3_relaxed.cif,-0.0014976673,-7.387280050727774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Tl3PdPt3_relaxed.cif,-0.5139502,Ca2Tl3PdPt3,5.222222222222222,2.1487866228681907
MatterGen-mp20-base,Cd2InHgTeSe3_relaxed.cif,-2.4233013e-05,-1.7539015265975613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2InHgTeSe3_relaxed.cif,-0.45858663,Cd2InHgTeSe3,4.0,0.0
MatterGen-mp20-base,Co5Sn8_relaxed.cif,0.00037668645,-0.3847805413661476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co5Sn8_relaxed.cif,-0.14327113,Co5Sn8,6.153846153846154,1.5613679330911108
MatterGen-mp20-base,BiTe2Se(OF3)2_relaxed.cif,0.9988959,-1.654186951317422,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTe2Se(OF3)2_relaxed.cif,-2.0635755,BiTe2Se(OF3)2,1.5833333333333333,0.8620067027323834
MatterGen-mp20-base,Ca3DyFe2(CoO5)2_relaxed.cif,0.99871767,-0.2965639183561432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3DyFe2(CoO5)2_relaxed.cif,-2.4333081,Ca3DyFe2(CoO5)2,3.111111111111111,1.4098419489388356
MatterGen-mp20-base,Ce2FeCoB7_relaxed.cif,-0.0011139028,-1.6198385371126305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2FeCoB7_relaxed.cif,-0.5774963,Ce2FeCoB7,5.454545454545454,4.418219229171951
MatterGen-mp20-base,Ce3YWN5_relaxed.cif,-0.0008663498,-0.2108257944294595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3YWN5_relaxed.cif,-1.5251595,Ce3YWN5,3.7,2.051828452868319
MatterGen-mp20-base,Ce4NiGe5_relaxed.cif,-0.0008119643,-9.009320757195326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4NiGe5_relaxed.cif,-0.7682973,Ce4NiGe5,4.8,2.7129319932501073
MatterGen-mp20-base,Ca2CuO4_relaxed.cif,1.0001174,-1.3185687697164232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2CuO4_relaxed.cif,-2.2621715,Ca2CuO4,2.857142857142857,2.231499907401901
MatterGen-mp20-base,BiTePb2S3Br_relaxed.cif,0.9988955,-1.1628276698800717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTePb2S3Br_relaxed.cif,-0.7772981,BiTePb2S3Br,2.125,0.9270248108869579
MatterGen-mp20-base,Ca11Al2InGaSi2H_relaxed.cif,-0.0006621629,-0.0027389915207105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca11Al2InGaSi2H_relaxed.cif,-0.38659728,Ca11Al2InGaSi2H,2.5555555555555554,1.892154040658489
MatterGen-mp20-base,Ca4Ni2N3_relaxed.cif,-0.0011665672,-5.11870285103832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Ni2N3_relaxed.cif,-0.709617,Ca4Ni2N3,2.6666666666666665,0.4714045207910317
MatterGen-mp20-base,Ca2BH6Rh_relaxed.cif,-0.00056992844,-1.9040136016835096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2BH6Rh_relaxed.cif,-0.567895,Ca2BH6Rh,3.2,3.124099870362662
MatterGen-mp20-base,CaLa2Sn_relaxed.cif,-0.00085914135,-8.371362289904066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLa2Sn_relaxed.cif,-0.44093853,CaLa2Sn,12.0,0.0
MatterGen-mp20-base,CdAs(SeO4)2_relaxed.cif,1.0002979,-0.8569219506589255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdAs(SeO4)2_relaxed.cif,-1.2948399,CdAs(SeO4)2,1.75,1.3616778865306827
MatterGen-mp20-base,CeBPd3_relaxed.cif,-0.00024857372,-2.035457245326435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeBPd3_relaxed.cif,-0.53471804,CeBPd3,4.8,3.919183588453085
MatterGen-mp20-base,Ce2Si5Ni_relaxed.cif,-7.319078e-05,-0.1929700062628954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Si5Ni_relaxed.cif,-0.64750475,Ce2Si5Ni,6.5,4.387482193696061
MatterGen-mp20-base,Ca4(NiP)5_relaxed.cif,-0.0013204366,-0.0920878807897331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4(NiP)5_relaxed.cif,-0.8457068,Ca4(NiP)5,4.5,3.064776850417848
MatterGen-mp20-base,Ce2Si5IrRh2_relaxed.cif,0.00049747527,-0.0772399265079433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Si5IrRh2_relaxed.cif,-0.9570739,Ce2Si5IrRh2,6.6,3.3823069050575527
MatterGen-mp20-base,CaTi2O5_relaxed.cif,1.0002854,-0.8374248590202951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTi2O5_relaxed.cif,-3.476927,CaTi2O5,2.75,1.479019945774904
MatterGen-mp20-base,Ce6As11Au_relaxed.cif,-0.00052437186,-0.036764263401057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce6As11Au_relaxed.cif,-0.9951887,Ce6As11Au,5.444444444444445,1.7069212773041351
MatterGen-mp20-base,CeZn2Se3_relaxed.cif,0.9975697,-0.0266378799741534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZn2Se3_relaxed.cif,-0.9716879,CeZn2Se3,4.333333333333333,1.0274023338281628
MatterGen-mp20-base,CeGa2Ag_relaxed.cif,-0.00072161853,-0.847049439069705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGa2Ag_relaxed.cif,-0.46011478,CeGa2Ag,11.75,0.6614378277661477
MatterGen-mp20-base,Ce5Ga12Pt_relaxed.cif,-5.4154545e-05,-0.0276117611044502,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5Ga12Pt_relaxed.cif,-0.6454956,Ce5Ga12Pt,5.222222222222222,2.57240820062005
MatterGen-mp20-base,Ce2MgPt3_relaxed.cif,-0.0007620305,-0.2621029249858372,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2MgPt3_relaxed.cif,-1.0176778,Ce2MgPt3,7.0,1.4142135623730951
MatterGen-mp20-base,Ce7Al3Pt2_relaxed.cif,-0.0006267503,-0.0279061359253032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce7Al3Pt2_relaxed.cif,-0.55474377,Ce7Al3Pt2,4.25,2.9190466480228325
MatterGen-mp20-base,Ca2PrGa3Ni5_relaxed.cif,-0.0015868023,-1.1398941875467068e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2PrGa3Ni5_relaxed.cif,-0.47008508,Ca2PrGa3Ni5,6.090909090909091,2.2745447278539643
MatterGen-mp20-base,Ca5Br7_relaxed.cif,0.99600923,-0.3765679686428472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Br7_relaxed.cif,-1.8069419,Ca5Br7,4.333333333333333,1.247219128924647
MatterGen-mp20-base,CeFeNi9Sn4_relaxed.cif,0.00026413426,-0.0654868856671378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeFeNi9Sn4_relaxed.cif,-0.2692481,CeFeNi9Sn4,6.866666666666666,1.7838784213679537
MatterGen-mp20-base,Ce2Al2Ga3Pd_relaxed.cif,-0.00044254586,-0.0315298569353158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Al2Ga3Pd_relaxed.cif,-0.6204046,Ce2Al2Ga3Pd,6.0,3.5355339059327378
MatterGen-mp20-base,CaAlZnGa2_relaxed.cif,-0.0009521097,-0.8830906985907211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAlZnGa2_relaxed.cif,-0.35866523,CaAlZnGa2,6.8,4.621688003316537
MatterGen-mp20-base,Co5Mo_relaxed.cif,-0.0022486374,-1.1756008588544649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co5Mo_relaxed.cif,0.029520854,Co5Mo,12.0,0.0
MatterGen-mp20-base,CdBi_relaxed.cif,-0.00050034747,-0.1669846102853112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdBi_relaxed.cif,-0.029204741,CdBi,9.0,2.0
MatterGen-mp20-base,CeC_relaxed.cif,-0.000997413,-1.3426580800227057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeC_relaxed.cif,-0.02273725,CeC,3.6666666666666665,0.4714045207910317
MatterGen-mp20-base,Ca2ZnHg_relaxed.cif,-0.0016198009,-9.295007120077918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2ZnHg_relaxed.cif,-0.41831785,Ca2ZnHg,8.0,0.0
MatterGen-mp20-base,CaEu(FeO3)2_relaxed.cif,-0.002763383,-5.275706236622153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaEu(FeO3)2_relaxed.cif,-2.4005957,CaEu(FeO3)2,4.4,3.32264954516723
MatterGen-mp20-base,Ce3CoN3_relaxed.cif,-0.00093244016,-1.647428937417858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3CoN3_relaxed.cif,-1.4731786,Ce3CoN3,3.7142857142857144,2.1189138534559038
MatterGen-mp20-base,CeCd3_relaxed.cif,-0.00102048,-0.1025874457678071,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCd3_relaxed.cif,-0.22168781,CeCd3,8.0,0.0
MatterGen-mp20-base,Ce2HoGa5_relaxed.cif,-0.0009162277,-1.813680544823564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2HoGa5_relaxed.cif,-0.57691073,Ce2HoGa5,12.0,0.0
MatterGen-mp20-base,CeTi(IO)2_relaxed.cif,0.002822239,-0.1994679004633997,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeTi(IO)2_relaxed.cif,-2.5484333,CeTi(IO)2,3.6666666666666665,2.6246692913372707
MatterGen-mp20-base,CoCuSb_relaxed.cif,-6.7181885e-05,-0.4722030234669008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoCuSb_relaxed.cif,0.09057218,CoCuSb,7.666666666666667,1.699673171197595
MatterGen-mp20-base,Ca3SbO2_relaxed.cif,0.9993715,-2.619291394012391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3SbO2_relaxed.cif,-2.533404,Ca3SbO2,4.166666666666667,1.863389981249825
MatterGen-mp20-base,Ca2BrCl3_relaxed.cif,0.9998435,-0.3615037373396036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2BrCl3_relaxed.cif,-2.6531966,Ca2BrCl3,4.0,1.4142135623730951
MatterGen-mp20-base,CeEr(ZrSb2)2_relaxed.cif,-0.001250837,-0.3539120475659858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeEr(ZrSb2)2_relaxed.cif,-0.9831314,CeEr(ZrSb2)2,5.125,1.165922381636102
MatterGen-mp20-base,CeSi3RuRh2_relaxed.cif,0.0004990548,-0.0245417247197453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSi3RuRh2_relaxed.cif,-0.94665027,CeSi3RuRh2,7.142857142857143,3.6421567954234186
MatterGen-mp20-base,BiTeO_relaxed.cif,-0.00084753335,-1.2115779816842895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTeO_relaxed.cif,-1.1024708,BiTeO,3.0,1.4142135623730951
MatterGen-mp20-base,Ce5Si2S_relaxed.cif,0.00045019016,-0.037524399629338,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5Si2S_relaxed.cif,-0.93438494,Ce5Si2S,4.0,2.0
MatterGen-mp20-base,CaMgZn2Ga_relaxed.cif,-0.0023484752,-0.0214884289122027,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMgZn2Ga_relaxed.cif,-0.3255888,CaMgZn2Ga,5.2,1.4696938456699071
MatterGen-mp20-base,Ca2CuAs2_relaxed.cif,-0.00017715618,-0.0578379721538867,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2CuAs2_relaxed.cif,-0.8955916,Ca2CuAs2,4.4,1.3564659966250536
MatterGen-mp20-base,CdFePd2_relaxed.cif,-0.00012530386,-1.0380957978227228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdFePd2_relaxed.cif,-0.18774353,CdFePd2,8.0,0.0
MatterGen-mp20-base,Ca2Ni3As2_relaxed.cif,-0.0004685223,-0.5582079282504872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Ni3As2_relaxed.cif,-0.6792679,Ca2Ni3As2,5.285714285714286,2.1189138534559038
MatterGen-mp20-base,Ca2Sb2AuO5_relaxed.cif,1.0008408,-1.951362813681976,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Sb2AuO5_relaxed.cif,-2.1474771,Ca2Sb2AuO5,2.4,1.9078784028338913
MatterGen-mp20-base,Ca6Mg_relaxed.cif,-0.0025395602,-1.2337608062045386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca6Mg_relaxed.cif,0.015817583,Ca6Mg,7.428571428571429,0.9035079029052513
MatterGen-mp20-base,CaYbNiAs2_relaxed.cif,-0.00030567124,-8.768374195348383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYbNiAs2_relaxed.cif,-1.0270153,CaYbNiAs2,5.4,2.244994432064365
MatterGen-mp20-base,Ce3MoC3N2_relaxed.cif,-0.0010541938,-2.270717630372068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3MoC3N2_relaxed.cif,-0.747002,Ce3MoC3N2,2.5555555555555554,0.8314794192830981
MatterGen-mp20-base,Ce3Mn4Ge3_relaxed.cif,-0.0012158155,-0.0470347995382813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Mn4Ge3_relaxed.cif,-0.38565058,Ce3Mn4Ge3,6.5,2.247220505424423
MatterGen-mp20-base,CeB2Pt3_relaxed.cif,-0.0015922599,-0.6790468723228396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeB2Pt3_relaxed.cif,-0.74401164,CeB2Pt3,4.0,2.0
MatterGen-mp20-base,CeAl3GaAg_relaxed.cif,0.00034326315,-1.9427905538906656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAl3GaAg_relaxed.cif,-0.37376207,CeAl3GaAg,7.666666666666667,1.3743685418725535
MatterGen-mp20-base,CaBRh_relaxed.cif,-0.0010509081,-1.4371893075227216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaBRh_relaxed.cif,-0.5371665,CaBRh,4.333333333333333,2.8674417556808756
MatterGen-mp20-base,Ca2B4HC4_relaxed.cif,0.0040453486,-0.4121970394057765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2B4HC4_relaxed.cif,-0.3224743,Ca2B4HC4,3.4545454545454546,3.846217418419305
MatterGen-mp20-base,CeIn2Ge_relaxed.cif,0.0007730499,-4.479675575327484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeIn2Ge_relaxed.cif,-0.49166426,CeIn2Ge,12.0,0.0
MatterGen-mp20-base,CeFe3Si4_relaxed.cif,-5.26011e-06,-2.457156752922252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeFe3Si4_relaxed.cif,-0.5215757,CeFe3Si4,6.25,2.1065374432940898
MatterGen-mp20-base,Ce3BiO6_relaxed.cif,0.99727,-0.0325350398823113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3BiO6_relaxed.cif,-3.3205113,Ce3BiO6,3.55,1.2835497652993437
MatterGen-mp20-base,CeMg2Si2Pd5_relaxed.cif,7.993728e-05,-0.0368407627657223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMg2Si2Pd5_relaxed.cif,-0.7672986,CeMg2Si2Pd5,6.2,4.019950248448356
MatterGen-mp20-base,CdOs(RuO2)2_relaxed.cif,-0.0029050559,-3.746314263444295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdOs(RuO2)2_relaxed.cif,-1.117018,CdOs(RuO2)2,3.125,1.4523687548277813
MatterGen-mp20-base,CaEuCuSnO4_relaxed.cif,-0.0010798648,-0.9702547690861162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaEuCuSnO4_relaxed.cif,-2.269894,CaEuCuSnO4,3.5,1.8027756377319946
MatterGen-mp20-base,CaMnGe_relaxed.cif,-0.0020677485,-9.120986760413201e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMnGe_relaxed.cif,-0.2897499,CaMnGe,6.0,4.242640687119285
MatterGen-mp20-base,CdCuO2_relaxed.cif,-0.004166279,-1.3171535246365236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdCuO2_relaxed.cif,-1.0927346,CdCuO2,3.0,1.0
MatterGen-mp20-base,Ca2P_relaxed.cif,0.015006825,-7.523667248019436e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2P_relaxed.cif,-1.0105723,Ca2P,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,CdHgAuO3_relaxed.cif,0.00066429004,-0.2148161318336183,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdHgAuO3_relaxed.cif,-0.8528497,CdHgAuO3,2.1666666666666665,1.343709624716425
MatterGen-mp20-base,Ca3P2Ir7_relaxed.cif,-0.0012179352,-0.0969798724436825,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3P2Ir7_relaxed.cif,-0.6188773,Ca3P2Ir7,5.833333333333333,2.9674156357941426
MatterGen-mp20-base,Ce2As3Se2_relaxed.cif,0.9969177,-1.1520979103587905,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2As3Se2_relaxed.cif,-1.2914401,Ce2As3Se2,3.857142857142857,1.7261494247992246
MatterGen-mp20-base,Ce4SmS7_relaxed.cif,-0.0013866797,-7.640495951022918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4SmS7_relaxed.cif,-2.3993182,Ce4SmS7,5.333333333333333,1.0274023338281626
MatterGen-mp20-base,CeBi4Pd_relaxed.cif,0.00025642663,-0.050576383719716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeBi4Pd_relaxed.cif,-0.45255813,CeBi4Pd,5.5,3.968626966596886
MatterGen-mp20-base,Ca2V2O5F3_relaxed.cif,0.9992399,-2.0016254305077257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2V2O5F3_relaxed.cif,-3.1392426,Ca2V2O5F3,2.25,1.8763883748662837
MatterGen-mp20-base,CdAg4_relaxed.cif,-0.0011439845,-7.979586250969875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdAg4_relaxed.cif,0.006762162,CdAg4,12.0,0.0
MatterGen-mp20-base,Ca2TlCd3SnHg3_relaxed.cif,-0.00046417862,-0.1691927007002359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2TlCd3SnHg3_relaxed.cif,-0.299578,Ca2TlCd3SnHg3,9.0,3.0
MatterGen-mp20-base,Co7B4W_relaxed.cif,-0.0008643493,-2.460170296581757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co7B4W_relaxed.cif,-0.16295812,Co7B4W,3.5833333333333335,1.552328000849763
MatterGen-mp20-base,CeB2Rh3_relaxed.cif,-0.0016331896,-0.9858934991341216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeB2Rh3_relaxed.cif,-0.6971247,CeB2Rh3,3.6666666666666665,1.49071198499986
MatterGen-mp20-base,CaEu2Ga3Ge8Au_relaxed.cif,-6.4261258e-06,-1.1802634103538427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaEu2Ga3Ge8Au_relaxed.cif,-0.35672098,CaEu2Ga3Ge8Au,6.266666666666667,2.8158282775923835
MatterGen-mp20-base,CeSiPt3_relaxed.cif,-0.0009825826,-0.0278772830743304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSiPt3_relaxed.cif,-1.072517,CeSiPt3,3.6,2.5768197453450257
MatterGen-mp20-base,Ca3Ga3Ni2_relaxed.cif,-0.0016195774,-0.3732188227730068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Ga3Ni2_relaxed.cif,-0.4521169,Ca3Ga3Ni2,3.375,1.8666480653835098
MatterGen-mp20-base,CeHoMn3Al_relaxed.cif,-0.0012553558,-0.0413568577249941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeHoMn3Al_relaxed.cif,-0.12134121,CeHoMn3Al,9.333333333333334,4.714045207910316
MatterGen-mp20-base,CaEu2AgO4_relaxed.cif,-0.0014521629,-0.0274213213120644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaEu2AgO4_relaxed.cif,-2.741491,CaEu2AgO4,5.25,0.9682458365518543
MatterGen-mp20-base,Ce(Cu3Pd)2_relaxed.cif,-0.0005071126,-0.0403592659831777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce(Cu3Pd)2_relaxed.cif,-0.27234718,Ce(Cu3Pd)2,9.11111111111111,2.469567863432541
MatterGen-mp20-base,Ca2Ho2CdSe7_relaxed.cif,0.9998025,-0.1102668537568961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Ho2CdSe7_relaxed.cif,-1.7301725,Ca2Ho2CdSe7,4.583333333333333,2.059867849051379
MatterGen-mp20-base,Ce2InHg_relaxed.cif,-0.0015373677,-0.4504929265542336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2InHg_relaxed.cif,-0.30174437,Ce2InHg,8.0,0.0
MatterGen-mp20-base,Co3Cu3Ge2_relaxed.cif,-0.00038306043,-0.0269366528142969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3Cu3Ge2_relaxed.cif,-0.042317048,Co3Cu3Ge2,11.125,0.33071891388307384
MatterGen-mp20-base,Ce5Fe5B2_relaxed.cif,-0.0010620505,-0.1619285530167416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5Fe5B2_relaxed.cif,-0.25246474,Ce5Fe5B2,2.1666666666666665,1.404358295529393
MatterGen-mp20-base,Ca3CuSi2HCO12_relaxed.cif,1.0004686,-0.8884194395191577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3CuSi2HCO12_relaxed.cif,-2.3948307,Ca3CuSi2HCO12,2.15,1.7109938632268673
MatterGen-mp20-base,Ce2Os5_relaxed.cif,-0.0011385418,-4.414606425118645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Os5_relaxed.cif,-0.099143624,Ce2Os5,5.714285714285714,2.657296462534039
MatterGen-mp20-base,Ce3In5Rh4_relaxed.cif,-0.0005329102,-0.2729991643636583,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3In5Rh4_relaxed.cif,-0.6566228,Ce3In5Rh4,2.3333333333333335,1.5986105077709065
MatterGen-mp20-base,Ce5Sn11_relaxed.cif,0.00055874884,-0.0378772003024756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5Sn11_relaxed.cif,-0.5209671,Ce5Sn11,10.1875,2.037730048362638
MatterGen-mp20-base,Ce2Ni3Sn4_relaxed.cif,0.0005291179,-0.0730466766607926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Ni3Sn4_relaxed.cif,-0.52374965,Ce2Ni3Sn4,3.7777777777777777,1.9876159799998132
MatterGen-mp20-base,CeErS2_relaxed.cif,-0.0018792152,-1.31750370492556e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeErS2_relaxed.cif,-2.2876086,CeErS2,6.0,0.0
MatterGen-mp20-base,Ce4CuIO6_relaxed.cif,0.9967644,-0.2063856861032615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4CuIO6_relaxed.cif,-3.175161,Ce4CuIO6,3.4166666666666665,1.552328000849763
MatterGen-mp20-base,Ce8Os11N_relaxed.cif,-0.001894664,-0.0246040534783171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce8Os11N_relaxed.cif,-0.3001043,Ce8Os11N,3.95,2.4591665254715878
MatterGen-mp20-base,CeIr2_relaxed.cif,-0.00063786656,-0.1811772076551752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeIr2_relaxed.cif,-0.78320384,CeIr2,5.333333333333333,1.699673171197595
MatterGen-mp20-base,CeFeSi_relaxed.cif,-0.00045599788,-1.424196193965287e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeFeSi_relaxed.cif,-0.6179838,CeFeSi,5.333333333333333,1.885618083164127
MatterGen-mp20-base,Ce(FeSi)2_relaxed.cif,-0.00046106055,-1.4740552185855657e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce(FeSi)2_relaxed.cif,-0.67148674,Ce(FeSi)2,6.4,4.800000000000001
MatterGen-mp20-base,CoGe3Ir_relaxed.cif,0.0005823001,-0.9680257105133688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoGe3Ir_relaxed.cif,-0.16875643,CoGe3Ir,6.0,1.4142135623730951
MatterGen-mp20-base,Ca2NiH6_relaxed.cif,0.9984522,-1.053239929428973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2NiH6_relaxed.cif,-0.5820433,Ca2NiH6,3.7777777777777777,3.3591592128513277
MatterGen-mp20-base,Ca4VFe(SiO6)2_relaxed.cif,0.99722886,-3.196343248611189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4VFe(SiO6)2_relaxed.cif,-2.9894009,Ca4VFe(SiO6)2,3.3,2.491987158875422
MatterGen-mp20-base,CeGe4_relaxed.cif,0.00048237294,-0.5391203641501962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGe4_relaxed.cif,-0.40497392,CeGe4,5.6,3.2000000000000006
MatterGen-mp20-base,BiTe5Pb3_relaxed.cif,-0.051883258,-0.0259703363586496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiTe5Pb3_relaxed.cif,-0.31909758,BiTe5Pb3,5.666666666666667,0.9428090415820634
MatterGen-mp20-base,Ca2Pb_relaxed.cif,-0.0032639354,-7.626421544163067e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Pb_relaxed.cif,-0.5370103,Ca2Pb,6.0,1.4142135623730951
MatterGen-mp20-base,CeGe3Au_relaxed.cif,0.00029827282,-0.2638116656037108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGe3Au_relaxed.cif,-0.45105466,CeGe3Au,4.4,2.244994432064365
MatterGen-mp20-base,CaEuMg2_relaxed.cif,-0.0003427267,-1.4249585530826968e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaEuMg2_relaxed.cif,0.00372307,CaEuMg2,8.0,0.0
MatterGen-mp20-base,Ce2Cu3(Se2O)2_relaxed.cif,-0.0030265152,-0.3158337936966918,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Cu3(Se2O)2_relaxed.cif,-1.8526015,Ce2Cu3(Se2O)2,3.6363636363636362,0.7713892158398701
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MatterGen-mp20-base,Ce4ZnCd7_relaxed.cif,-0.00045360625,-6.807800977352997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4ZnCd7_relaxed.cif,-0.24080786,Ce4ZnCd7,3.5,1.3228756555322954
MatterGen-mp20-base,CaGe_relaxed.cif,-0.00056689605,-1.1651230049308437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaGe_relaxed.cif,-0.6937977,CaGe,4.5,2.5
MatterGen-mp20-base,CaTbO2_relaxed.cif,0.0004914403,-1.5102755523463537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTbO2_relaxed.cif,-3.2553592,CaTbO2,6.0,0.0
MatterGen-mp20-base,CeZnPt2_relaxed.cif,-0.0011912845,-1.0568916137354991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZnPt2_relaxed.cif,-0.91214037,CeZnPt2,5.25,1.0897247358851685
MatterGen-mp20-base,Ca7GeBi3_relaxed.cif,-0.00017843768,-0.0303039767340426,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca7GeBi3_relaxed.cif,-0.78974235,Ca7GeBi3,5.363636363636363,1.6663911618021234
MatterGen-mp20-base,Ce3(NiGe)4_relaxed.cif,-0.0008707009,-1.5186041596137004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3(NiGe)4_relaxed.cif,-0.6555198,Ce3(NiGe)4,6.2727272727272725,3.56984616655852
MatterGen-mp20-base,Ca4In5Ni2_relaxed.cif,-0.0013074093,-0.1593676841927132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4In5Ni2_relaxed.cif,-0.37763798,Ca4In5Ni2,3.8181818181818183,1.7999081702930302
MatterGen-mp20-base,CeBr2O_relaxed.cif,-0.0001334101,-0.660570826829871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeBr2O_relaxed.cif,-2.6294954,CeBr2O,4.5,1.5
MatterGen-mp20-base,CdGa2Ru_relaxed.cif,0.00011963025,-1.1285355429425414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdGa2Ru_relaxed.cif,-0.25276482,CdGa2Ru,5.0,2.23606797749979
MatterGen-mp20-base,CeSmEuBiO8_relaxed.cif,-0.001838021,-0.3263725899567875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSmEuBiO8_relaxed.cif,-2.8225276,CeSmEuBiO8,3.8333333333333335,1.6244657241348273
MatterGen-mp20-base,Ca2NbN3_relaxed.cif,0.999943,-7.643587017727473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2NbN3_relaxed.cif,-1.2682135,Ca2NbN3,2.8333333333333335,2.0749832663314556
MatterGen-mp20-base,Ca3Ga_relaxed.cif,-0.0019655116,-0.4781914532675133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Ga_relaxed.cif,-0.23734552,Ca3Ga,4.75,2.537222891273055
MatterGen-mp20-base,Ca3Dy(SnPd)4_relaxed.cif,9.342283e-05,-0.0064986694685024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Dy(SnPd)4_relaxed.cif,-0.83999467,Ca3Dy(SnPd)4,6.333333333333333,3.299831645537222
MatterGen-mp20-base,Ce(GaPd2)2_relaxed.cif,-0.0004669614,-0.6389662296054643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce(GaPd2)2_relaxed.cif,-0.7317928,Ce(GaPd2)2,6.0,2.6726124191242437
MatterGen-mp20-base,Co4As5P_relaxed.cif,0.0018733367,1.9176911188042285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co4As5P_relaxed.cif,-0.38659078,Co4As5P,4.4,0.6633249580710799
MatterGen-mp20-base,Ca3Si_relaxed.cif,-0.002193939,-1.4003611262422165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Si_relaxed.cif,-0.305324,Ca3Si,4.0,2.0
MatterGen-mp20-base,Ca3Mn2(NiO4)2_relaxed.cif,0.9954475,-1.9297960771250186e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Mn2(NiO4)2_relaxed.cif,-2.2513022,Ca3Mn2(NiO4)2,4.0,2.449489742783178
MatterGen-mp20-base,Ca5Mg7_relaxed.cif,-0.0017098263,-8.113989943874275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Mg7_relaxed.cif,-0.04206577,Ca5Mg7,5.583333333333333,1.70579079087156
MatterGen-mp20-base,CeZn2Cd_relaxed.cif,-0.0010017529,-1.0058813196821346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZn2Cd_relaxed.cif,-0.2354785,CeZn2Cd,8.0,0.0
MatterGen-mp20-base,Ce3(NiSb)2_relaxed.cif,-0.0005055815,-0.0218760311446674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3(NiSb)2_relaxed.cif,-0.8314352,Ce3(NiSb)2,3.7142857142857144,2.657296462534039
MatterGen-mp20-base,CaAlCu2_relaxed.cif,-0.0005079359,-0.9710998125797652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAlCu2_relaxed.cif,-0.23107305,CaAlCu2,4.75,1.920286436967152
MatterGen-mp20-base,Ca6In2N3_relaxed.cif,0.0018161945,-0.0562243509148149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca6In2N3_relaxed.cif,-0.81311536,Ca6In2N3,3.0,1.651445647689541
MatterGen-mp20-base,CaTb2Ge2O_relaxed.cif,-0.0017781034,-0.4606036502278133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTb2Ge2O_relaxed.cif,-1.655214,CaTb2Ge2O,2.0,1.4142135623730951
MatterGen-mp20-base,Ce3In5Pd2_relaxed.cif,-0.00011231005,-0.0395753675760499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3In5Pd2_relaxed.cif,-0.5405824,Ce3In5Pd2,4.3,2.1470910553583886
MatterGen-mp20-base,CeAg_relaxed.cif,-0.000586763,-0.857455320414012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAg_relaxed.cif,-0.04624127,CeAg,8.0,0.0
MatterGen-mp20-base,CeMg2Cd_relaxed.cif,-7.144734e-05,-1.2524626514771102e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMg2Cd_relaxed.cif,-0.08690836,CeMg2Cd,8.0,0.0
MatterGen-mp20-base,Ca3Ga5SiGe5_relaxed.cif,-0.00015886128,-0.4442285950215058,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Ga5SiGe5_relaxed.cif,-0.34224612,Ca3Ga5SiGe5,5.571428571428571,3.223004049336708
MatterGen-mp20-base,Ce3Ni2Ge5_relaxed.cif,-0.0006798543,-0.0846249145154339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ni2Ge5_relaxed.cif,-0.72664344,Ce3Ni2Ge5,4.9,3.961060464067672
MatterGen-mp20-base,CaLuOsPd_relaxed.cif,-0.00072003156,-3.5723592794764336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLuOsPd_relaxed.cif,-0.085941456,CaLuOsPd,8.0,0.0
MatterGen-mp20-base,Ca7Cd2_relaxed.cif,-0.0017053261,-0.5110865532081668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca7Cd2_relaxed.cif,-0.14856544,Ca7Cd2,5.666666666666667,2.8087165910587863
MatterGen-mp20-base,Ca2MgMn5O12_relaxed.cif,1.000189,-0.1961708638533797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2MgMn5O12_relaxed.cif,-2.2556925,Ca2MgMn5O12,3.4,1.7435595774162693
MatterGen-mp20-base,CaReN2O_relaxed.cif,-0.003226854,-2.2406363957956668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaReN2O_relaxed.cif,-1.2751462,CaReN2O,2.0,1.0954451150103321
MatterGen-mp20-base,Ce3Ga3CuSi3_relaxed.cif,0.0001719594,-1.4276358025542374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ga3CuSi3_relaxed.cif,-0.5853908,Ce3Ga3CuSi3,4.0,2.9664793948382653
MatterGen-mp20-base,Ce(FeP)2_relaxed.cif,5.170703e-06,-0.2421249180190875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce(FeP)2_relaxed.cif,-1.0184704,Ce(FeP)2,6.4,4.800000000000001
MatterGen-mp20-base,CeYNi2_relaxed.cif,-0.00035493076,-1.4712313075764385,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeYNi2_relaxed.cif,-0.31488067,CeYNi2,8.0,0.0
MatterGen-mp20-base,CaNiF4_relaxed.cif,0.99921465,-1.1056116456822722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaNiF4_relaxed.cif,-3.2130365,CaNiF4,3.0,2.160246899469287
MatterGen-mp20-base,CeH2O3_relaxed.cif,0.9970634,-0.1788893320875033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeH2O3_relaxed.cif,-2.5325754,CeH2O3,1.8333333333333333,1.462494064565354
MatterGen-mp20-base,Ca5SnO6_relaxed.cif,0.99679196,-1.101981849610733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5SnO6_relaxed.cif,-3.0124156,Ca5SnO6,5.0,1.8257418583505538
MatterGen-mp20-base,CaTb3Cl3(OF)2_relaxed.cif,1.0005289,-2.4323397401785507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTb3Cl3(OF)2_relaxed.cif,-3.4320455,CaTb3Cl3(OF)2,3.272727272727273,0.9620913858416692
MatterGen-mp20-base,CeSmSe2_relaxed.cif,-0.0020218603,5.4241814643223126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSmSe2_relaxed.cif,-2.086452,CeSmSe2,6.0,0.0
MatterGen-mp20-base,Cd3GeAs4_relaxed.cif,0.00030810386,-0.3849223595209769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3GeAs4_relaxed.cif,-0.077197805,Cd3GeAs4,4.0,0.0
MatterGen-mp20-base,Co3Ge_relaxed.cif,-0.00017530844,-1.029935667928085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3Ge_relaxed.cif,-0.13108833,Co3Ge,12.0,0.0
MatterGen-mp20-base,Ca3CuGe5_relaxed.cif,-0.00032142922,-0.0484085243011475,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3CuGe5_relaxed.cif,-0.53171813,Ca3CuGe5,6.0,4.242640687119285
MatterGen-mp20-base,Ca9Tl7Hg3_relaxed.cif,-0.0005944073,-0.0031558066422817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca9Tl7Hg3_relaxed.cif,-0.41847593,Ca9Tl7Hg3,6.0,1.8064212949190015
MatterGen-mp20-base,Ca2H5S2O9_relaxed.cif,0.9980086,-1.4192809720853368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2H5S2O9_relaxed.cif,-2.103544,Ca2H5S2O9,1.8333333333333333,1.462494064565354
MatterGen-mp20-base,Co3As7_relaxed.cif,0.00011418387,-6.775446780720961e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3As7_relaxed.cif,-0.23759463,Co3As7,4.3,1.004987562112089
MatterGen-mp20-base,CeLuSe4_relaxed.cif,0.9994873,-0.2096580663087987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeLuSe4_relaxed.cif,-1.7400403,CeLuSe4,5.166666666666667,2.1921577396609844
MatterGen-mp20-base,Cd2HgBi_relaxed.cif,-0.0020009056,-0.4398200505219845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2HgBi_relaxed.cif,-0.0375984,Cd2HgBi,10.0,0.0
MatterGen-mp20-base,Ce2Nd4Sb11Rh_relaxed.cif,-0.00015766919,-1.0630315082137722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Nd4Sb11Rh_relaxed.cif,-0.8651285,Ce2Nd4Sb11Rh,8.222222222222221,3.136798714109579
MatterGen-mp20-base,CaPd2O_relaxed.cif,0.0002399981,-0.8457459355728013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPd2O_relaxed.cif,-1.2319096,CaPd2O,3.0,2.1213203435596424
MatterGen-mp20-base,CaV5O10_relaxed.cif,0.99773157,-0.1132045155435774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaV5O10_relaxed.cif,-2.6225276,CaV5O10,2.8125,1.5499495959546556
MatterGen-mp20-base,CeRh2_relaxed.cif,-0.0020247847,-0.0238086508983866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeRh2_relaxed.cif,-0.6970477,CeRh2,8.0,0.0
MatterGen-mp20-base,Br4F3_relaxed.cif,0.9991523,-0.1162786484846105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Br4F3_relaxed.cif,-0.9184624,Br4F3,1.2857142857142858,0.45175395145262565
MatterGen-mp20-base,Ce12SiSn5_relaxed.cif,0.00023581833,-0.0275200888674238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce12SiSn5_relaxed.cif,-0.4926166,Ce12SiSn5,4.166666666666667,3.2702361450580972
MatterGen-mp20-base,CaLaAgO2F3_relaxed.cif,0.0016953498,-2.2746528698690778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLaAgO2F3_relaxed.cif,-3.154918,CaLaAgO2F3,3.125,1.4523687548277813
MatterGen-mp20-base,Ce3Ni16_relaxed.cif,-0.00016584992,-8.519038369730466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ni16_relaxed.cif,-0.31673715,Ce3Ni16,6.7894736842105265,1.6408902387494626
MatterGen-mp20-base,Cd2I3Br_relaxed.cif,0.9982505,-0.4123817434336744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2I3Br_relaxed.cif,-0.65664923,Cd2I3Br,4.0,1.4142135623730951
MatterGen-mp20-base,Ca(NiSb)2_relaxed.cif,-0.00083408505,-7.20199603485306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca(NiSb)2_relaxed.cif,-0.58079106,Ca(NiSb)2,6.0,2.1908902300206643
MatterGen-mp20-base,Co3B8Rh9_relaxed.cif,-0.0009535067,-0.02928664477542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3B8Rh9_relaxed.cif,-0.37197042,Co3B8Rh9,3.95,1.4309088021254184
MatterGen-mp20-base,Ce3Cu2Ni_relaxed.cif,-0.00060301647,-0.0878601111434382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Cu2Ni_relaxed.cif,-0.18020082,Ce3Cu2Ni,4.666666666666667,1.247219128924647
MatterGen-mp20-base,CeMgTl2_relaxed.cif,-0.00060335547,-6.288762445862096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMgTl2_relaxed.cif,-0.16222766,CeMgTl2,8.0,0.0
MatterGen-mp20-base,CoCuNi4_relaxed.cif,2.0340085e-06,-1.231894210511314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoCuNi4_relaxed.cif,0.008943945,CoCuNi4,12.0,0.0
MatterGen-mp20-base,Ca6Si5_relaxed.cif,-0.0014083683,-0.019937908113942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca6Si5_relaxed.cif,-0.509323,Ca6Si5,3.4545454545454546,2.2305171175245992
MatterGen-mp20-base,CaGd3_relaxed.cif,-0.0009659119,-0.030018808865186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaGd3_relaxed.cif,0.25113675,CaGd3,12.0,0.0
MatterGen-mp20-base,Ce2In4Pt3_relaxed.cif,-0.0002997145,-0.0277980423680375,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2In4Pt3_relaxed.cif,-0.7650454,Ce2In4Pt3,5.111111111111111,1.286204100310025
MatterGen-mp20-base,Ce2Al5Co_relaxed.cif,-0.00044862553,-6.050439671197368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Al5Co_relaxed.cif,-0.37191284,Ce2Al5Co,11.0,1.224744871391589
MatterGen-mp20-base,Ca4(PdPb)3_relaxed.cif,-0.0011943467,-0.0234881103005955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4(PdPb)3_relaxed.cif,-0.6408244,Ca4(PdPb)3,4.8,1.9899748742132402
MatterGen-mp20-base,Ce2Pt_relaxed.cif,-0.000599917,-8.104390158500466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Pt_relaxed.cif,-0.73738253,Ce2Pt,4.333333333333333,1.699673171197595
MatterGen-mp20-base,CeGe3Ir2_relaxed.cif,8.356199e-05,-7.973254202766208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGe3Ir2_relaxed.cif,-0.6144949,CeGe3Ir2,5.416666666666667,1.3819269959814167
MatterGen-mp20-base,CaCd2Au_relaxed.cif,-0.0006879084,-0.9293971234470496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCd2Au_relaxed.cif,-0.4225778,CaCd2Au,8.0,0.0
MatterGen-mp20-base,Ca3V4O13_relaxed.cif,0.9989954,-1.09562736696188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3V4O13_relaxed.cif,-2.8020444,Ca3V4O13,2.15,1.6209565077447328
MatterGen-mp20-base,Ca5Mn4O10_relaxed.cif,0.997056,-0.2253519219319294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Mn4O10_relaxed.cif,-2.6844463,Ca5Mn4O10,3.736842105263158,1.7119427333990098
MatterGen-mp20-base,CdIn2Hg_relaxed.cif,-0.001928024,-5.323307424047223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdIn2Hg_relaxed.cif,0.0010401458,CdIn2Hg,12.0,0.0
MatterGen-mp20-base,Ca3GeO6_relaxed.cif,0.9987248,-1.116684282882262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3GeO6_relaxed.cif,-2.5454867,Ca3GeO6,2.8,1.5999999999999999
MatterGen-mp20-base,Ca2Zn7CdGa4_relaxed.cif,-0.00090657175,-0.5586279705313235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Zn7CdGa4_relaxed.cif,-0.27810478,Ca2Zn7CdGa4,6.071428571428571,2.84012790743872
MatterGen-mp20-base,Ce3ErMgAg7_relaxed.cif,-0.00022518635,-0.8966353460087861,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3ErMgAg7_relaxed.cif,-0.19042046,Ce3ErMgAg7,6.333333333333333,1.1055415967851332
MatterGen-mp20-base,Ce6Ga3Si_relaxed.cif,0.00027377903,-0.0711529939693585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce6Ga3Si_relaxed.cif,-0.44375977,Ce6Ga3Si,5.1,2.6627053911388696
MatterGen-mp20-base,CaPPd3_relaxed.cif,-0.0003925413,-0.1530446063931907,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPPd3_relaxed.cif,-0.823151,CaPPd3,4.4,4.029888335921977
MatterGen-mp20-base,CaCuSiNi2_relaxed.cif,-0.00069157034,-0.0711101714610224,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCuSiNi2_relaxed.cif,-0.39833385,CaCuSiNi2,6.4,4.841487374764082
MatterGen-mp20-base,CoNi3S8_relaxed.cif,0.0005268045,3.66726771208929e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoNi3S8_relaxed.cif,-0.61513805,CoNi3S8,4.166666666666667,1.3437096247164249
MatterGen-mp20-base,Ce2Ni3Ge4O_relaxed.cif,-0.00035478547,-1.4365797326940053,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Ni3Ge4O_relaxed.cif,-0.9169047,Ce2Ni3Ge4O,2.3,1.3453624047073711
MatterGen-mp20-base,Ca5Cu2_relaxed.cif,-0.002166476,-0.6736915520633572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Cu2_relaxed.cif,-0.12044272,Ca5Cu2,4.571428571428571,2.1946130708196026
MatterGen-mp20-base,CaHg2P_relaxed.cif,-3.5177916e-05,-0.6303315893346475,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaHg2P_relaxed.cif,-0.40579802,CaHg2P,4.5,1.5
MatterGen-mp20-base,Ca2(BRh)3_relaxed.cif,-0.0018835925,-0.0329620087512231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2(BRh)3_relaxed.cif,-0.49723652,Ca2(BRh)3,5.625,5.290025992374707
MatterGen-mp20-base,BiIrSe2_relaxed.cif,-0.0005983412,-0.138941869772235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiIrSe2_relaxed.cif,-0.40586436,BiIrSe2,4.25,2.947456530637899
MatterGen-mp20-base,CeZnRh2_relaxed.cif,-0.0015857965,-0.9757312548856356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZnRh2_relaxed.cif,-0.6884322,CeZnRh2,8.0,0.0
MatterGen-mp20-base,Ca2B7Ir9_relaxed.cif,-0.00037387386,-1.161404585717289,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2B7Ir9_relaxed.cif,-0.43270338,Ca2B7Ir9,3.9444444444444446,1.078693768830422
MatterGen-mp20-base,Ce2Cu7Ge2P_relaxed.cif,-0.00091302395,-1.567416002609479e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Cu7Ge2P_relaxed.cif,-0.39281082,Ce2Cu7Ge2P,7.0,3.1091263510296048
MatterGen-mp20-base,Ce2(BOs)3_relaxed.cif,-0.0011531152,-0.0974624339858848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2(BOs)3_relaxed.cif,-0.47185877,Ce2(BOs)3,3.75,1.984313483298443
MatterGen-mp20-base,CaGa2(AgS3)2_relaxed.cif,1.0005338,-0.0968338633248788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaGa2(AgS3)2_relaxed.cif,-1.0443476,CaGa2(AgS3)2,3.090909090909091,1.3111095547141778
MatterGen-mp20-base,CaB3_relaxed.cif,-0.0023170784,-7.883205323688324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaB3_relaxed.cif,-0.36621964,CaB3,4.5,3.2015621187164243
MatterGen-mp20-base,Ca2Yb(SiO4)2_relaxed.cif,1.0011537,-2.612426592521245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Yb(SiO4)2_relaxed.cif,-3.0040486,Ca2Yb(SiO4)2,3.230769230769231,2.516219574430173
MatterGen-mp20-base,CeSi3Pd2_relaxed.cif,0.0010496974,-0.1153044360883331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSi3Pd2_relaxed.cif,-0.75045085,CeSi3Pd2,6.0,3.696845502136472
MatterGen-mp20-base,CaLaAl2_relaxed.cif,-0.0006112009,-0.1143753575853021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLaAl2_relaxed.cif,-0.3244636,CaLaAl2,4.5,2.5
MatterGen-mp20-base,Ce3Al3Cu2_relaxed.cif,0.00016932562,-2.3583474895486893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Al3Cu2_relaxed.cif,-0.3132381,Ce3Al3Cu2,5.5,4.272001872658765
MatterGen-mp20-base,Ce2InSi2_relaxed.cif,7.800758e-06,-8.881933035781648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2InSi2_relaxed.cif,-0.62896377,Ce2InSi2,3.6,1.9595917942265426
MatterGen-mp20-base,Ca4Yb2Cd2Si3_relaxed.cif,-0.0009835549,-0.0233376412485377,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Yb2Cd2Si3_relaxed.cif,-0.43831012,Ca4Yb2Cd2Si3,5.363636363636363,2.1436047495548354
MatterGen-mp20-base,CeGe3Pt_relaxed.cif,-0.0003006123,-5.306182078603336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGe3Pt_relaxed.cif,-0.6482141,CeGe3Pt,5.2,3.4292856398964493
MatterGen-mp20-base,Ce3Al4In2C_relaxed.cif,0.0007356629,-1.0820553273900429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Al4In2C_relaxed.cif,-0.41397986,Ce3Al4In2C,3.1,1.6401219466856727
MatterGen-mp20-base,CdSn(P3Cl)2_relaxed.cif,0.9994738,-0.3135561984681629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdSn(P3Cl)2_relaxed.cif,-0.40711367,CdSn(P3Cl)2,3.1,1.1357816691600546
MatterGen-mp20-base,CeZr2Al3Pt5_relaxed.cif,-0.00013627484,-0.0671781800201563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZr2Al3Pt5_relaxed.cif,-1.1028352,CeZr2Al3Pt5,5.818181818181818,2.3671302847802793
MatterGen-mp20-base,CaIn2O4_relaxed.cif,1.0012414,-2.353914508990234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaIn2O4_relaxed.cif,-2.3869267,CaIn2O4,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,CeGeRu3_relaxed.cif,-0.0019556805,-0.1203023189513874,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGeRu3_relaxed.cif,-0.43607315,CeGeRu3,6.8,4.621688003316537
MatterGen-mp20-base,Cl2O5_relaxed.cif,0.999048,-0.6548612286261992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cl2O5_relaxed.cif,-0.53521454,Cl2O5,1.4285714285714286,0.4948716593053935
MatterGen-mp20-base,Ce7Au9_relaxed.cif,0.0010146871,-6.330684338906326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce7Au9_relaxed.cif,-0.65650773,Ce7Au9,8.5,1.1726039399558574
MatterGen-mp20-base,CaY2GeS6_relaxed.cif,0.99741626,-0.8992076345051937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaY2GeS6_relaxed.cif,-1.8905708,CaY2GeS6,3.2,2.1354156504062622
MatterGen-mp20-base,CaEu2TlSO3_relaxed.cif,-0.0015133247,-0.454106553458579,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaEu2TlSO3_relaxed.cif,-2.5239015,CaEu2TlSO3,3.625,1.5761900266148114
MatterGen-mp20-base,Co3AsS2_relaxed.cif,0.00073986873,-0.2618503530391711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3AsS2_relaxed.cif,-0.6157739,Co3AsS2,3.3333333333333335,0.9428090415820634
MatterGen-mp20-base,Ce3Ge7_relaxed.cif,0.00013372302,-1.688654903785811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ge7_relaxed.cif,-0.57891965,Ce3Ge7,5.6,3.4698703145794947
MatterGen-mp20-base,CdCu5Br6_relaxed.cif,0.9997792,-0.0170237624625962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdCu5Br6_relaxed.cif,-0.34418762,CdCu5Br6,3.5833333333333335,0.9537935951882998
MatterGen-mp20-base,BrO2_relaxed.cif,0.99861884,-0.4713154525632155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BrO2_relaxed.cif,-0.2766871,BrO2,1.3333333333333333,0.47140452079103173
MatterGen-mp20-base,Ce4As5Au_relaxed.cif,-0.00057247654,-0.2691582789683228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4As5Au_relaxed.cif,-1.1945151,Ce4As5Au,6.0,0.4472135954999579
MatterGen-mp20-base,Ca3Er2Lu2S7_relaxed.cif,0.9993963,-3.1810912335477554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Er2Lu2S7_relaxed.cif,-2.2692354,Ca3Er2Lu2S7,6.0,0.0
MatterGen-mp20-base,BrOF2_relaxed.cif,1.0006784,-0.6742820936019213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BrOF2_relaxed.cif,-1.0314614,BrOF2,1.125,0.33071891388307384
MatterGen-mp20-base,CeFeNi_relaxed.cif,-0.00043421984,-0.21548697724203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeFeNi_relaxed.cif,-0.28182304,CeFeNi,5.333333333333333,1.699673171197595
MatterGen-mp20-base,CeMn2AlSi2_relaxed.cif,-0.0005003251,-1.2004842170984786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMn2AlSi2_relaxed.cif,-0.49818906,CeMn2AlSi2,6.0,1.4142135623730951
MatterGen-mp20-base,Ce5(GaIr)2_relaxed.cif,-0.0005180985,-0.0432081806080805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5(GaIr)2_relaxed.cif,-0.61073613,Ce5(GaIr)2,4.111111111111111,1.791612832955233
MatterGen-mp20-base,CeNiO3_relaxed.cif,0.0014608391,-0.1028303490155308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNiO3_relaxed.cif,-2.5303984,CeNiO3,3.2,1.7204650534085253
MatterGen-mp20-base,Ce2In5Pd2_relaxed.cif,-0.0002694428,-4.90643482152264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2In5Pd2_relaxed.cif,-0.51263297,Ce2In5Pd2,4.222222222222222,2.1487866228681907
MatterGen-mp20-base,Ce3Co3Ge4_relaxed.cif,-0.00015147403,-0.2857517978758557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Co3Ge4_relaxed.cif,-0.6805904,Ce3Co3Ge4,5.9,4.459820624195551
MatterGen-mp20-base,Ce3CuSeS3_relaxed.cif,-0.0010693818,-8.30755533103098e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3CuSeS3_relaxed.cif,-1.935104,Ce3CuSeS3,4.75,1.7853571071357126
MatterGen-mp20-base,CeCl4_relaxed.cif,0.9997848,-0.5471134694699458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCl4_relaxed.cif,-2.4095855,CeCl4,2.4,1.854723699099141
MatterGen-mp20-base,Br9O7_relaxed.cif,0.22361448,-0.3050705359692945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Br9O7_relaxed.cif,-0.22229548,Br9O7,1.25,0.4330127018922193
MatterGen-mp20-base,Ce4(MgGe)3_relaxed.cif,-0.00088231266,-0.7922500277046043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4(MgGe)3_relaxed.cif,-0.47525004,Ce4(MgGe)3,4.2,1.8330302779823362
MatterGen-mp20-base,CaTlTe2_relaxed.cif,1.0012728,-0.3060072805608688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTlTe2_relaxed.cif,-0.9833033,CaTlTe2,6.0,0.0
MatterGen-mp20-base,Ce2ZnHg_relaxed.cif,-0.0015311465,-0.6846577247970578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2ZnHg_relaxed.cif,-0.22298937,Ce2ZnHg,8.0,0.0
MatterGen-mp20-base,CeHoTl2_relaxed.cif,-0.00069556385,-6.377207389135876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeHoTl2_relaxed.cif,-0.26927218,CeHoTl2,8.0,0.0
MatterGen-mp20-base,CaIn2Rh_relaxed.cif,-0.0014355555,-0.0251514929727239,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaIn2Rh_relaxed.cif,-0.5024557,CaIn2Rh,4.0,1.8257418583505538
MatterGen-mp20-base,Ca5Bi2Pd_relaxed.cif,-4.7121197e-05,-0.9230089496772832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Bi2Pd_relaxed.cif,-0.7194412,Ca5Bi2Pd,3.875,1.899835519196333
MatterGen-mp20-base,Ce3P4Rh5_relaxed.cif,-0.0011527091,-7.314341410478654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3P4Rh5_relaxed.cif,-1.1639609,Ce3P4Rh5,5.666666666666667,2.4608038433722332
MatterGen-mp20-base,Ca2Ge3Pd4_relaxed.cif,-8.076429e-06,-1.3017465474164902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Ge3Pd4_relaxed.cif,-0.77798975,Ca2Ge3Pd4,6.222222222222222,4.210510071443648
MatterGen-mp20-base,CaAgP_relaxed.cif,0.0006140396,-1.223318592530498e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAgP_relaxed.cif,-0.7529957,CaAgP,6.0,4.242640687119285
MatterGen-mp20-base,Ce3As12Os5_relaxed.cif,0.00066845864,-9.472710474105525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3As12Os5_relaxed.cif,-0.5640588,Ce3As12Os5,4.05,1.3955285736952865
MatterGen-mp20-base,CaSb(PCl)2_relaxed.cif,1.0002804,-0.2683702360283487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSb(PCl)2_relaxed.cif,-1.2544355,CaSb(PCl)2,3.3333333333333335,0.9428090415820634
MatterGen-mp20-base,CaReN2_relaxed.cif,-0.0016743988,-0.4665963758546331,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaReN2_relaxed.cif,-0.77583504,CaReN2,4.0,2.449489742783178
MatterGen-mp20-base,CaBO3_relaxed.cif,1.0001595,-0.3329883203813374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaBO3_relaxed.cif,-2.7560618,CaBO3,2.6,1.8547236990991407
MatterGen-mp20-base,Ca7Sb5_relaxed.cif,1.0012772,-1.1672509952499712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca7Sb5_relaxed.cif,-1.1212549,Ca7Sb5,5.5,1.2583057392117916
MatterGen-mp20-base,Cd3AsO5_relaxed.cif,0.9976226,-0.2436801350878805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3AsO5_relaxed.cif,-1.5779579,Cd3AsO5,2.5555555555555554,1.8324913891634047
MatterGen-mp20-base,Ca4Rh7_relaxed.cif,-0.002380982,-6.065534340451937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Rh7_relaxed.cif,-0.3700088,Ca4Rh7,4.7272727272727275,1.8136306675690912
MatterGen-mp20-base,CeGdGe6_relaxed.cif,-0.0010744408,-1.827106602939912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGdGe6_relaxed.cif,-0.5306115,CeGdGe6,12.0,0.0
MatterGen-mp20-base,CeTmN2_relaxed.cif,-7.8018755e-05,-8.14154079083997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeTmN2_relaxed.cif,-1.8511038,CeTmN2,6.0,0.0
MatterGen-mp20-base,Co2Mo5Se8_relaxed.cif,0.00047297403,-0.0235210453543283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co2Mo5Se8_relaxed.cif,-0.7221205,Co2Mo5Se8,4.6,1.7048949136725897
MatterGen-mp20-base,CaLa(SeO4)2_relaxed.cif,0.99884653,-7.355008370635577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLa(SeO4)2_relaxed.cif,-2.2538462,CaLa(SeO4)2,1.8333333333333333,1.3437096247164249
MatterGen-mp20-base,CdPdF6_relaxed.cif,0.99860895,-2.545997328726891e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdPdF6_relaxed.cif,-1.9889377,CdPdF6,2.25,2.165063509461097
MatterGen-mp20-base,CaPr2Ni(RuO3)4_relaxed.cif,-0.0014259629,-0.8079158256958137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPr2Ni(RuO3)4_relaxed.cif,-2.10319,CaPr2Ni(RuO3)4,3.4,1.624807680927192
MatterGen-mp20-base,Ce3SmIr7C_relaxed.cif,-0.0006957799,-3.549211730996068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3SmIr7C_relaxed.cif,-0.58109546,Ce3SmIr7C,8.333333333333334,4.422166387140533
MatterGen-mp20-base,CdInCu3GeSe6_relaxed.cif,0.9992951,-0.0501084261659779,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdInCu3GeSe6_relaxed.cif,-0.3802334,CdInCu3GeSe6,3.9166666666666665,0.2763853991962833
MatterGen-mp20-base,CeGa3_relaxed.cif,-0.000961978,-7.595722729940739e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGa3_relaxed.cif,-0.5519682,CeGa3,12.0,0.0
MatterGen-mp20-base,CeAgAu3_relaxed.cif,0.00065141916,-4.0152787371240224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAgAu3_relaxed.cif,-0.45683414,CeAgAu3,9.2,0.39999999999999997
MatterGen-mp20-base,Ce3P2_relaxed.cif,-0.0010328665,-1.0331885716466029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3P2_relaxed.cif,-1.2632191,Ce3P2,5.6,0.48989794855663565
MatterGen-mp20-base,CaSnF6_relaxed.cif,1.001902,-0.8842357656807102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSnF6_relaxed.cif,-3.4265225,CaSnF6,2.25,2.165063509461097
MatterGen-mp20-base,CeCoSiGe2_relaxed.cif,0.0003726445,-0.1300014103476029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCoSiGe2_relaxed.cif,-0.56250775,CeCoSiGe2,4.2,1.7204650534085255
MatterGen-mp20-base,CeAlGe_relaxed.cif,0.0006393455,-1.1319566136947402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAlGe_relaxed.cif,-0.5981432,CeAlGe,6.0,4.242640687119285
MatterGen-mp20-base,Ce3Ga3Fe3CoSi4_relaxed.cif,-3.1635165e-05,-0.0779194348425395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ga3Fe3CoSi4_relaxed.cif,-0.58190656,Ce3Ga3Fe3CoSi4,6.142857142857143,2.356060357495806
MatterGen-mp20-base,Co3O3F2_relaxed.cif,1.0009855,-0.0821668782641618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3O3F2_relaxed.cif,-1.6016506,Co3O3F2,3.4375,1.1162856937182344
MatterGen-mp20-base,BiPt2Pb_relaxed.cif,-0.0008777715,-0.5494102503948821,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiPt2Pb_relaxed.cif,-0.12392269,BiPt2Pb,6.25,0.82915619758885
MatterGen-mp20-base,Ca2MgGa_relaxed.cif,-0.0011041537,-9.05153621060638e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2MgGa_relaxed.cif,-0.26008826,Ca2MgGa,8.0,0.0
MatterGen-mp20-base,CeTlSeO2_relaxed.cif,0.9970032,-2.709655230762511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeTlSeO2_relaxed.cif,-2.3023434,CeTlSeO2,3.6,1.2000000000000002
MatterGen-mp20-base,Co6B2Mo_relaxed.cif,-0.0009964667,-2.6527789519009364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co6B2Mo_relaxed.cif,-0.14102694,Co6B2Mo,4.777777777777778,3.909469352390929
MatterGen-mp20-base,CaYbAg2_relaxed.cif,-0.00090743974,-5.8209509826644754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYbAg2_relaxed.cif,-0.3821867,CaYbAg2,8.0,0.0
MatterGen-mp20-base,CaP3(O4F)2_relaxed.cif,1.0003899,-0.531403315573511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaP3(O4F)2_relaxed.cif,-2.7931292,CaP3(O4F)2,2.142857142857143,1.5971914124998499
MatterGen-mp20-base,Ce2CoNi4Sn5_relaxed.cif,0.0005862564,-4.0814993169975153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2CoNi4Sn5_relaxed.cif,-0.44995138,Ce2CoNi4Sn5,4.916666666666667,2.2157893000513886
MatterGen-mp20-base,CeNdGd_relaxed.cif,-0.00049012154,-0.0225845841095461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNdGd_relaxed.cif,0.16118205,CeNdGd,12.0,0.0
MatterGen-mp20-base,CoAs2CS2_relaxed.cif,0.0024040192,-0.0441964475102052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoAs2CS2_relaxed.cif,-0.21199827,CoAs2CS2,2.0833333333333335,1.4976833963009524
MatterGen-mp20-base,Ca4Ag2(SO)3_relaxed.cif,1.001583,-0.2796490353848279,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Ag2(SO)3_relaxed.cif,-2.0022006,Ca4Ag2(SO)3,3.6666666666666665,0.9428090415820634
MatterGen-mp20-base,CeCrPt2_relaxed.cif,-0.00088490546,-1.3611928410332397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCrPt2_relaxed.cif,-0.2748602,CeCrPt2,8.0,0.0
MatterGen-mp20-base,Ce3Mg2Si7_relaxed.cif,-0.0008178875,-0.0340265116733973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Mg2Si7_relaxed.cif,-0.48031586,Ce3Mg2Si7,5.0,3.1885210782848317
MatterGen-mp20-base,Ca2AgN_relaxed.cif,-0.0015782267,-1.985184729149537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2AgN_relaxed.cif,-0.71444166,Ca2AgN,6.0,3.6742346141747673
MatterGen-mp20-base,Ca5Pb2_relaxed.cif,-0.010951646,-3.179997977491513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Pb2_relaxed.cif,-0.4779285,Ca5Pb2,8.0,1.4142135623730951
MatterGen-mp20-base,Ca4Ni2TeRuO12_relaxed.cif,-0.0019116215,-1.676649006565506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Ni2TeRuO12_relaxed.cif,-2.2211761,Ca4Ni2TeRuO12,3.4,1.8000000000000003
MatterGen-mp20-base,Ce2AgRh_relaxed.cif,-0.0010322407,-1.056616033915417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2AgRh_relaxed.cif,-0.3812322,Ce2AgRh,8.0,0.0
MatterGen-mp20-base,Ce5Al3CuN_relaxed.cif,-2.0485371e-05,-1.4060038374209662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5Al3CuN_relaxed.cif,-0.56021273,Ce5Al3CuN,2.4,2.0591260281974
MatterGen-mp20-base,CeSbPd2_relaxed.cif,-0.00036666542,-1.639730932518142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSbPd2_relaxed.cif,-0.91761196,CeSbPd2,5.625,3.461845606031557
MatterGen-mp20-base,Ca3CuSn2GeO11_relaxed.cif,1.0000066,-0.0654652644979395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3CuSn2GeO11_relaxed.cif,-2.3261802,Ca3CuSn2GeO11,3.111111111111111,2.0245407953653998
MatterGen-mp20-base,Ce5AlSi5_relaxed.cif,7.445365e-05,-1.4568069900832185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5AlSi5_relaxed.cif,-0.66465664,Ce5AlSi5,6.181818181818182,1.8497263590341642
MatterGen-mp20-base,CeNd2Sn7Au_relaxed.cif,0.0006075129,-0.1023336274605716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNd2Sn7Au_relaxed.cif,-0.58030397,CeNd2Sn7Au,5.090909090909091,3.369773271427389
MatterGen-mp20-base,CaSn_relaxed.cif,-0.00024077669,-9.106226177304617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSn_relaxed.cif,-0.626806,CaSn,12.0,0.0
MatterGen-mp20-base,CeZn4Pd3_relaxed.cif,-0.0007879585,-0.6423829164810999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZn4Pd3_relaxed.cif,-0.54599655,CeZn4Pd3,6.75,2.1065374432940898
MatterGen-mp20-base,Cd5Au2_relaxed.cif,-0.0012605824,-5.5069831000566174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd5Au2_relaxed.cif,-0.14712436,Cd5Au2,5.714285714285714,2.1852940772540506
MatterGen-mp20-base,CaCu2Ni9_relaxed.cif,-0.000395149,-1.3312835119911606e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCu2Ni9_relaxed.cif,-0.029287785,CaCu2Ni9,7.0,0.816496580927726
MatterGen-mp20-base,CaMgF4_relaxed.cif,1.0013121,-9.98231403101088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMgF4_relaxed.cif,-3.962743,CaMgF4,3.3333333333333335,2.0548046676563256
MatterGen-mp20-base,CaMg3Rh4_relaxed.cif,-0.000948634,-0.9069512538578844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMg3Rh4_relaxed.cif,-0.38100094,CaMg3Rh4,7.0,2.8722813232690143
MatterGen-mp20-base,CaF3_relaxed.cif,0.9983648,-1.3479859816220805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaF3_relaxed.cif,-3.214187,CaF3,3.25,2.48746859276655
MatterGen-mp20-base,Ca4Al7Pd_relaxed.cif,-0.0012206696,-0.0549658908909566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Al7Pd_relaxed.cif,-0.43486947,Ca4Al7Pd,4.416666666666667,2.3258809561588105
MatterGen-mp20-base,CeFeC3_relaxed.cif,-0.00015754998,-0.1614327513900325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeFeC3_relaxed.cif,-0.14161348,CeFeC3,2.6,1.8547236990991407
MatterGen-mp20-base,Ca3MgCdP3O_relaxed.cif,1.0009356,-4.075310307874026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3MgCdP3O_relaxed.cif,-1.3141778,Ca3MgCdP3O,3.2222222222222223,1.7497795275581802
MatterGen-mp20-base,CdTe4Pb3_relaxed.cif,0.9959358,-0.2706792270422378,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdTe4Pb3_relaxed.cif,-0.37232828,CdTe4Pb3,5.25,0.82915619758885
MatterGen-mp20-base,CePr2Ge4Pt3_relaxed.cif,-0.00029893592,-0.675452049661753,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CePr2Ge4Pt3_relaxed.cif,-0.9036758,CePr2Ge4Pt3,5.4,4.1036569057366385
MatterGen-mp20-base,Ca2Pr2Cr2WO13_relaxed.cif,0.9990097,-1.0906488792565854,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Pr2Cr2WO13_relaxed.cif,-2.6822748,Ca2Pr2Cr2WO13,2.95,1.9358460682605938
MatterGen-mp20-base,Ca8PPd11_relaxed.cif,-0.001774244,-0.0679266509581927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca8PPd11_relaxed.cif,-0.7628479,Ca8PPd11,5.6,2.477902338672773
MatterGen-mp20-base,CaIn2TeO8_relaxed.cif,0.9962696,-0.0131680785289146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaIn2TeO8_relaxed.cif,-1.934416,CaIn2TeO8,3.1666666666666665,2.1147629234082532
MatterGen-mp20-base,Ca3Tl_relaxed.cif,-0.004131958,-1.067710269237451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Tl_relaxed.cif,-0.21571445,Ca3Tl,12.0,0.0
MatterGen-mp20-base,Ca4GaO5_relaxed.cif,0.9976485,-6.489850527106218,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4GaO5_relaxed.cif,-3.074489,Ca4GaO5,4.2,2.2715633383201097
MatterGen-mp20-base,Ca(SiRu)2_relaxed.cif,-0.0018920712,-1.9299268526217682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca(SiRu)2_relaxed.cif,-0.7236304,Ca(SiRu)2,7.2,5.418486873657627
MatterGen-mp20-base,Ca2GaF8_relaxed.cif,1.0012993,-0.9693897516618004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2GaF8_relaxed.cif,-3.4636154,Ca2GaF8,2.5454545454545454,2.535695578360246
MatterGen-mp20-base,CaCdF4_relaxed.cif,0.9987147,-0.5023188898150445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCdF4_relaxed.cif,-3.3714426,CaCdF4,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Ce2AuF5_relaxed.cif,0.0015546605,-1.0209647531316306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2AuF5_relaxed.cif,-3.6420903,Ce2AuF5,4.0,1.6583123951777
MatterGen-mp20-base,CeGe3_relaxed.cif,-0.00013061613,-0.0715395275108957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGe3_relaxed.cif,-0.51793015,CeGe3,4.0,2.449489742783178
MatterGen-mp20-base,CaYbZn2_relaxed.cif,-0.00059279427,-5.0422509089397234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYbZn2_relaxed.cif,-0.2875678,CaYbZn2,8.0,0.0
MatterGen-mp20-base,CaYbScNiP4Pd3_relaxed.cif,-0.00043461844,-0.1753414299837243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYbScNiP4Pd3_relaxed.cif,-0.9181453,CaYbScNiP4Pd3,4.7272727272727275,3.3868974563994834
MatterGen-mp20-base,CeGdSn3Pd5_relaxed.cif,0.00033296272,-0.1205658748003368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGdSn3Pd5_relaxed.cif,-0.7364621,CeGdSn3Pd5,5.5,2.3345235059857505
MatterGen-mp20-base,Ca2(GaTe2)3_relaxed.cif,1.0007414,-0.0670066372293791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2(GaTe2)3_relaxed.cif,-0.93847275,Ca2(GaTe2)3,2.5454545454545454,1.3726971700492272
MatterGen-mp20-base,Cd3Au3O5_relaxed.cif,-2.1170825e-05,-0.4706607819282222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3Au3O5_relaxed.cif,-0.93004775,Cd3Au3O5,2.5454545454545454,1.5587661999529316
MatterGen-mp20-base,CaZrN2_relaxed.cif,0.99996185,-0.2466575794994371,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaZrN2_relaxed.cif,-1.4510751,CaZrN2,3.0,2.0
MatterGen-mp20-base,Ca5Ge3Ir2_relaxed.cif,-0.0006115772,-0.0473376688020639,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Ge3Ir2_relaxed.cif,-0.669317,Ca5Ge3Ir2,4.2,2.0396078054371136
MatterGen-mp20-base,CaCu4SnO8_relaxed.cif,5.4180622e-05,-2.1565912735579613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCu4SnO8_relaxed.cif,-1.4965923,CaCu4SnO8,3.857142857142857,1.5971914124998499
MatterGen-mp20-base,Co4B3Mo5_relaxed.cif,-0.00042731315,-0.0642640107776822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co4B3Mo5_relaxed.cif,-0.28949973,Co4B3Mo5,4.0,2.1984843263788196
MatterGen-mp20-base,CeSm4NiO10_relaxed.cif,0.0007051453,-4.9042433936326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSm4NiO10_relaxed.cif,-3.145039,CeSm4NiO10,3.9375,2.357667014232502
MatterGen-mp20-base,CaPH2O5_relaxed.cif,0.9992256,-0.6097746167181568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPH2O5_relaxed.cif,-2.37011,CaPH2O5,1.7222222222222223,1.3252067157640626
MatterGen-mp20-base,Ca3H2O_relaxed.cif,0.00091635436,-1.815885317583277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3H2O_relaxed.cif,-1.4036636,Ca3H2O,4.083333333333333,1.2555432644432802
MatterGen-mp20-base,Co3OF8_relaxed.cif,1.0016111,-0.3580559743419779,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3OF8_relaxed.cif,-1.8429588,Co3OF8,2.8333333333333335,1.7240134054647664
MatterGen-mp20-base,CoH6Pt_relaxed.cif,-2.4437904e-05,-0.0466504619237862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoH6Pt_relaxed.cif,-0.0863311,CoH6Pt,3.25,1.479019945774904
MatterGen-mp20-base,CaGdO2_relaxed.cif,-0.00097518787,5.759524959713336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaGdO2_relaxed.cif,-3.269046,CaGdO2,6.0,0.0
MatterGen-mp20-base,CeCuSi_relaxed.cif,-0.00051825494,-8.074301048061603e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCuSi_relaxed.cif,-0.5388255,CeCuSi,6.0,4.242640687119285
MatterGen-mp20-base,Ce6Co4Ge9_relaxed.cif,-0.0005837828,-1.0765125739720209e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce6Co4Ge9_relaxed.cif,-0.6757463,Ce6Co4Ge9,3.789473684210526,3.087818977657396
MatterGen-mp20-base,Ce2Mg4Zn3_relaxed.cif,-0.0027954578,-0.2660568582365308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Mg4Zn3_relaxed.cif,-0.1719465,Ce2Mg4Zn3,6.111111111111111,2.4241582476968255
MatterGen-mp20-base,Ca(SiPd)2_relaxed.cif,0.00023876876,-4.5748305837022826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca(SiPd)2_relaxed.cif,-0.7697797,Ca(SiPd)2,6.8,4.621688003316537
MatterGen-mp20-base,CaMn5O9_relaxed.cif,0.9975126,-0.0999047453611876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMn5O9_relaxed.cif,-2.0840101,CaMn5O9,3.4,1.0832051206181281
MatterGen-mp20-base,CeZn3Cu2As2PPt2_relaxed.cif,0.0058889464,-0.130820107614735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZn3Cu2As2PPt2_relaxed.cif,-0.5022564,CeZn3Cu2As2PPt2,4.636363636363637,1.7721444263289026
MatterGen-mp20-base,Ce3Si4Ru3_relaxed.cif,-0.00046965107,-0.0934732839259116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Si4Ru3_relaxed.cif,-0.76588917,Ce3Si4Ru3,5.2,2.08806130178211
MatterGen-mp20-base,Ca2Bi5O13_relaxed.cif,-0.00075405836,-0.0500593928025158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Bi5O13_relaxed.cif,-1.8231798,Ca2Bi5O13,3.35,1.5898113095584647
MatterGen-mp20-base,Ce4O7_relaxed.cif,1.0033193,-0.0543793932882904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4O7_relaxed.cif,-3.983736,Ce4O7,4.7272727272727275,1.4200453956193917
MatterGen-mp20-base,Ca2SF2_relaxed.cif,1.0000865,-1.806829485042809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2SF2_relaxed.cif,-3.4386094,Ca2SF2,4.4,0.7999999999999999
MatterGen-mp20-base,Cd2InI5_relaxed.cif,0.9983901,-0.6719998649352091,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2InI5_relaxed.cif,-0.60029256,Cd2InI5,3.75,1.299038105676658
MatterGen-mp20-base,Ce2BPt9_relaxed.cif,-0.0020039715,-0.0322961304331943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2BPt9_relaxed.cif,-0.77151895,Ce2BPt9,4.416666666666667,3.707162736589204
MatterGen-mp20-base,Ca3Si3Ag_relaxed.cif,-0.0012306385,-1.6789240876831442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Si3Ag_relaxed.cif,-0.49408966,Ca3Si3Ag,5.142857142857143,3.440455593940656
MatterGen-mp20-base,CoNiSeS2_relaxed.cif,-0.00016118959,-1.076583826277146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoNiSeS2_relaxed.cif,-0.6489157,CoNiSeS2,4.4,0.7999999999999999
MatterGen-mp20-base,Ce2(InCu)5_relaxed.cif,-0.0008579567,-4.4456811241028514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2(InCu)5_relaxed.cif,-0.24117127,Ce2(InCu)5,4.5,1.1902380714238083
MatterGen-mp20-base,CoCu2H2S2O11_relaxed.cif,0.0024059005,-0.2231579604592987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoCu2H2S2O11_relaxed.cif,-1.3119844,CoCu2H2S2O11,1.6666666666666667,0.9428090415820634
MatterGen-mp20-base,Cd2GeTe4_relaxed.cif,0.9973748,-0.0146229217784659,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2GeTe4_relaxed.cif,-0.3682751,Cd2GeTe4,3.4285714285714284,0.49487165930539345
MatterGen-mp20-base,Ca2CuOF4_relaxed.cif,0.9968616,-0.2280530716315716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2CuOF4_relaxed.cif,-3.2508805,Ca2CuOF4,3.0,2.29128784747792
MatterGen-mp20-base,Ca3Yb5_relaxed.cif,-0.0010762289,-3.398536682637435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Yb5_relaxed.cif,0.08758353,Ca3Yb5,12.0,0.0
MatterGen-mp20-base,CaPd7_relaxed.cif,-0.00095127895,2.167042467718104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPd7_relaxed.cif,-0.2950945,CaPd7,12.0,0.0
MatterGen-mp20-base,Ca2Ni10B6C_relaxed.cif,-0.0016006082,-8.432677205540701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Ni10B6C_relaxed.cif,-0.3285814,Ca2Ni10B6C,3.8947368421052633,2.6336833690940638
MatterGen-mp20-base,CNO5_relaxed.cif,0.99857867,-1.3558241253390968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CNO5_relaxed.cif,-0.98336613,CNO5,1.4285714285714286,0.7284313590846835
MatterGen-mp20-base,CaGdCO4_relaxed.cif,0.9992093,-7.298539450434075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaGdCO4_relaxed.cif,-2.7923727,CaGdCO4,1.7142857142857142,0.880630571852711
MatterGen-mp20-base,Co5OF14_relaxed.cif,1.0017155,-0.1046409380696417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co5OF14_relaxed.cif,-1.9603941,Co5OF14,3.0,1.7320508075688772
MatterGen-mp20-base,CaIn(NiAs)2_relaxed.cif,-0.000124529,-5.527330171525805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaIn(NiAs)2_relaxed.cif,-0.55362594,CaIn(NiAs)2,5.666666666666667,2.5603819159562025
MatterGen-mp20-base,Ca5CdGa4_relaxed.cif,-0.0011430383,-0.7354783223789126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5CdGa4_relaxed.cif,-0.4372742,Ca5CdGa4,4.0,1.7888543819998317
MatterGen-mp20-base,Ce2Bi6SbPd9Pt_relaxed.cif,-0.0012376197,-0.0021687943462531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Bi6SbPd9Pt_relaxed.cif,-0.57360655,Ce2Bi6SbPd9Pt,5.421052631578948,1.6643566632465154
MatterGen-mp20-base,Ca4Si2Sn_relaxed.cif,0.003302388,-1.3039119646445532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Si2Sn_relaxed.cif,-0.5421804,Ca4Si2Sn,3.857142857142857,2.0995626366712954
MatterGen-mp20-base,Br3N3O4_relaxed.cif,0.99741375,-1.400963748961784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Br3N3O4_relaxed.cif,-0.42463303,Br3N3O4,1.2,0.4
MatterGen-mp20-base,Ca3Zr(MoO4)2_relaxed.cif,0.99870217,-0.5935573222893249,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Zr(MoO4)2_relaxed.cif,-2.916321,Ca3Zr(MoO4)2,4.285714285714286,0.9583148474999098
MatterGen-mp20-base,Ca(NiN)2_relaxed.cif,-0.0007365793,-1.9468794937774443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca(NiN)2_relaxed.cif,-0.3804958,Ca(NiN)2,6.4,4.800000000000001
MatterGen-mp20-base,Co(BiO2)5_relaxed.cif,1.0007825,-0.607307786895714,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co(BiO2)5_relaxed.cif,-1.516657,Co(BiO2)5,2.5625,1.3213984069916234
MatterGen-mp20-base,Ce2Al7Co_relaxed.cif,1.0665506e-05,-1.0211531843534694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Al7Co_relaxed.cif,-0.47672477,Ce2Al7Co,7.6,2.5768197453450252
MatterGen-mp20-base,Ca5Mg2CuNi4_relaxed.cif,-0.0012289621,-3.379650241833994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Mg2CuNi4_relaxed.cif,-0.16679215,Ca5Mg2CuNi4,3.6666666666666665,1.247219128924647
MatterGen-mp20-base,CaLa2Ti(Cu2O5)2_relaxed.cif,-0.0013237298,-0.0969143158749829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLa2Ti(Cu2O5)2_relaxed.cif,-2.427476,CaLa2Ti(Cu2O5)2,3.0555555555555554,1.3111581912451051
MatterGen-mp20-base,Ca3Ga3(NiP2)2_relaxed.cif,-0.00042315945,-1.3046718274486298e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Ga3(NiP2)2_relaxed.cif,-0.77264786,Ca3Ga3(NiP2)2,4.0,2.614064523559687
MatterGen-mp20-base,CaAl2ZnSi_relaxed.cif,-0.00086151436,-7.849834249177388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAl2ZnSi_relaxed.cif,-0.31253615,CaAl2ZnSi,6.8,4.621688003316537
MatterGen-mp20-base,CaMgAg2_relaxed.cif,-0.0013168491,-1.347036246140618e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMgAg2_relaxed.cif,-0.27101192,CaMgAg2,8.0,0.0
MatterGen-mp20-base,CaAl_relaxed.cif,-0.0010276064,-0.9197824275704092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAl_relaxed.cif,-0.14762537,CaAl,8.0,0.0
MatterGen-mp20-base,CeCdAu6_relaxed.cif,0.00017108768,-0.7457339811256026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCdAu6_relaxed.cif,-0.43044797,CeCdAu6,9.75,1.5612494995995996
MatterGen-mp20-base,Ca2ZrAg(PO6)2_relaxed.cif,0.99928665,-0.1525573869069434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2ZrAg(PO6)2_relaxed.cif,-2.5731933,Ca2ZrAg(PO6)2,2.0555555555555554,1.3111581912451051
MatterGen-mp20-base,Ca2MoO6_relaxed.cif,0.9997394,-0.3081659649430877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2MoO6_relaxed.cif,-2.4874506,Ca2MoO6,2.5555555555555554,2.3147407395555177
MatterGen-mp20-base,Ca2Al3Co2Si2Ge2N_relaxed.cif,0.0031331666,-0.0702739137201904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Al3Co2Si2Ge2N_relaxed.cif,-0.62725765,Ca2Al3Co2Si2Ge2N,4.0,2.581988897471611
MatterGen-mp20-base,Ce2AlSi_relaxed.cif,0.00019617379,-1.7194479040126576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2AlSi_relaxed.cif,-0.5163804,Ce2AlSi,12.0,0.0
MatterGen-mp20-base,CaLuMg2_relaxed.cif,-0.00052311644,-1.0397174556446368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLuMg2_relaxed.cif,0.007706493,CaLuMg2,8.0,0.0
MatterGen-mp20-base,Ca4La2MnWO12_relaxed.cif,0.9971818,-0.6533735467331593,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4La2MnWO12_relaxed.cif,-3.1272368,Ca4La2MnWO12,2.7,2.147091055358389
MatterGen-mp20-base,Ce2TeSe2_relaxed.cif,0.9990022,-0.0183291160507021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2TeSe2_relaxed.cif,-2.0462644,Ce2TeSe2,4.2,1.469693845669907
MatterGen-mp20-base,Ce7(SiAs)4_relaxed.cif,-0.00014063716,-5.747240261838674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce7(SiAs)4_relaxed.cif,-1.0733205,Ce7(SiAs)4,5.2,1.3759844960366863
MatterGen-mp20-base,Co2B_relaxed.cif,-0.0016517751,-0.0287905143231013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co2B_relaxed.cif,-0.26114127,Co2B,3.4444444444444446,1.4229164972072998
MatterGen-mp20-base,CaTlFeO5_relaxed.cif,0.0002415292,-1.4797055650519084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTlFeO5_relaxed.cif,-1.6355696,CaTlFeO5,3.125,2.315032397181517
MatterGen-mp20-base,CeSiRu_relaxed.cif,-0.00040705502,-5.3929754414411433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSiRu_relaxed.cif,-0.76484835,CeSiRu,5.666666666666667,3.0912061651652345
MatterGen-mp20-base,CeNdAg3Sn5_relaxed.cif,0.0011951476,-0.2613453065303647,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNdAg3Sn5_relaxed.cif,-0.42016783,CeNdAg3Sn5,9.2,3.249615361854384
MatterGen-mp20-base,CaCo2OsO6_relaxed.cif,-0.0033379458,-0.2018690006951121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCo2OsO6_relaxed.cif,-1.7562248,CaCo2OsO6,3.4,1.2000000000000002
MatterGen-mp20-base,Ca6Ni5Pd_relaxed.cif,-0.0017256662,-1.1102292636772901e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca6Ni5Pd_relaxed.cif,-0.26379374,Ca6Ni5Pd,4.5,2.5
MatterGen-mp20-base,Ce2GaSi4_relaxed.cif,0.00041283667,-0.0657551302016296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2GaSi4_relaxed.cif,-0.540231,Ce2GaSi4,5.857142857142857,3.7579846965616874
MatterGen-mp20-base,Ce2CrC3_relaxed.cif,-0.0012144335,-5.199806812217043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2CrC3_relaxed.cif,-0.15753372,Ce2CrC3,5.0,1.4142135623730951
MatterGen-mp20-base,CdPd2_relaxed.cif,-4.9576163e-05,-0.8027069131469228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdPd2_relaxed.cif,-0.32412535,CdPd2,8.0,0.0
MatterGen-mp20-base,CaPbS2_relaxed.cif,0.9991114,-1.294652581327252e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPbS2_relaxed.cif,-1.5259203,CaPbS2,6.0,0.0
MatterGen-mp20-base,Ce3CdBPt9_relaxed.cif,-0.0013021715,-5.662994922589213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3CdBPt9_relaxed.cif,-0.88483775,Ce3CdBPt9,6.857142857142857,3.8332593899996397
MatterGen-mp20-base,CeSm(TlTe2)2_relaxed.cif,1.0012375,-5.792924860886675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSm(TlTe2)2_relaxed.cif,-0.69004405,CeSm(TlTe2)2,8.0,0.0
MatterGen-mp20-base,Ca2H3Cl_relaxed.cif,1.0014017,-0.0478128899766742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2H3Cl_relaxed.cif,-1.1534121,Ca2H3Cl,6.166666666666667,3.624760528488591
MatterGen-mp20-base,CeCoO3_relaxed.cif,-0.0010889731,-7.113717613306501,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCoO3_relaxed.cif,-2.514094,CeCoO3,4.0,2.5298221281347035
MatterGen-mp20-base,CaSn3_relaxed.cif,0.0008409396,-5.0264445306723374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSn3_relaxed.cif,-0.37521064,CaSn3,12.0,0.0
MatterGen-mp20-base,Ca2SnHg_relaxed.cif,-8.5256994e-05,-0.1276128566417481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2SnHg_relaxed.cif,-0.6098527,Ca2SnHg,12.0,0.0
MatterGen-mp20-base,Ca3Cd4Au3_relaxed.cif,-0.0013162717,-0.3036759612914144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Cd4Au3_relaxed.cif,-0.56087494,Ca3Cd4Au3,6.1,2.118962010041709
MatterGen-mp20-base,Ce4NiPd4_relaxed.cif,-0.0008266084,-6.080922470152877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4NiPd4_relaxed.cif,-0.66116905,Ce4NiPd4,5.111111111111111,3.281071791162978
MatterGen-mp20-base,CaZn3_relaxed.cif,-0.0012927428,-1.269939284564608e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaZn3_relaxed.cif,-0.27221528,CaZn3,6.25,1.479019945774904
MatterGen-mp20-base,CaCu(PbO2)2_relaxed.cif,-0.00072965026,-0.694916711945344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCu(PbO2)2_relaxed.cif,-1.7292979,CaCu(PbO2)2,2.5,1.0
MatterGen-mp20-base,Ca3TlCoBi(CO6)2_relaxed.cif,0.99935925,-0.9480535077193198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3TlCoBi(CO6)2_relaxed.cif,-2.074555,Ca3TlCoBi(CO6)2,2.0,1.4142135623730951
MatterGen-mp20-base,Ce3In2Ni3_relaxed.cif,-0.00089972466,-0.9196054206045288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3In2Ni3_relaxed.cif,-0.42031303,Ce3In2Ni3,4.875,2.0879116360612584
MatterGen-mp20-base,CaH3O2_relaxed.cif,0.9986261,-1.1293211254730164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaH3O2_relaxed.cif,-1.8876945,CaH3O2,1.8333333333333333,1.8633899812498247
MatterGen-mp20-base,Ce2Al2Pt5_relaxed.cif,-0.00080344826,-0.9498907807270796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Al2Pt5_relaxed.cif,-1.092704,Ce2Al2Pt5,5.333333333333333,2.494438257849294
MatterGen-mp20-base,Ce4Bi5Rh3_relaxed.cif,-0.0009767488,-0.024444768595232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4Bi5Rh3_relaxed.cif,-0.68759596,Ce4Bi5Rh3,3.25,1.920286436967152
MatterGen-mp20-base,Ce3Bi2Sb_relaxed.cif,-0.00025940686,-6.199562481172735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Bi2Sb_relaxed.cif,-0.8954991,Ce3Bi2Sb,6.0,0.0
MatterGen-mp20-base,CaTlCdCuO4_relaxed.cif,-0.00040860474,-3.512060273600276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTlCdCuO4_relaxed.cif,-1.6205909,CaTlCdCuO4,4.5,1.224744871391589
MatterGen-mp20-base,CeCr(BOs)5_relaxed.cif,-0.0014916323,-1.355369545676269e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCr(BOs)5_relaxed.cif,-0.35231888,CeCr(BOs)5,3.0,1.5811388300841898
MatterGen-mp20-base,Ca2HgBi_relaxed.cif,-0.00043466687,-6.866419193930414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2HgBi_relaxed.cif,-0.7170596,Ca2HgBi,8.0,0.0
MatterGen-mp20-base,Ce2IrRu_relaxed.cif,-0.0007976666,-0.9517030658431538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2IrRu_relaxed.cif,-0.51811045,Ce2IrRu,8.0,0.0
MatterGen-mp20-base,Ce2Bi4PdRh3_relaxed.cif,-0.00057572126,-0.0091870838093227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Bi4PdRh3_relaxed.cif,-0.55239534,Ce2Bi4PdRh3,3.05,1.4654350889752847
MatterGen-mp20-base,CeZrAlC3_relaxed.cif,-0.0003072247,-0.0672400823709579,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeZrAlC3_relaxed.cif,-0.3686355,CeZrAlC3,5.5,1.118033988749895
MatterGen-mp20-base,Ca2IrO3F5_relaxed.cif,0.9981065,-0.1411714142822732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2IrO3F5_relaxed.cif,-2.800488,Ca2IrO3F5,2.4545454545454546,1.9241827716833384
MatterGen-mp20-base,CaZnAs_relaxed.cif,-0.0017547309,-2.2188200726286094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaZnAs_relaxed.cif,-0.75689304,CaZnAs,8.666666666666666,0.4714045207910317
MatterGen-mp20-base,BiAu_relaxed.cif,-0.0009918064,-0.2508033243277497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiAu_relaxed.cif,-0.03859608,BiAu,6.0,1.0
MatterGen-mp20-base,Co4NiS4_relaxed.cif,-0.0011136308,-1.6454011116458728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co4NiS4_relaxed.cif,-0.68323636,Co4NiS4,4.444444444444445,0.6849348892187752
MatterGen-mp20-base,Ce(BiO3)2_relaxed.cif,-0.0018236414,-6.953054397085681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce(BiO3)2_relaxed.cif,-2.2663167,Ce(BiO3)2,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Ce3ZnIn3(PdPt)2_relaxed.cif,-0.00044977665,-0.5625057824221343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3ZnIn3(PdPt)2_relaxed.cif,-0.72942626,Ce3ZnIn3(PdPt)2,5.0,1.7580981459830651
MatterGen-mp20-base,CeNi2As3_relaxed.cif,-0.0007647611,-0.1051064919868877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNi2As3_relaxed.cif,-0.72882783,CeNi2As3,4.833333333333333,2.3033791601808757
MatterGen-mp20-base,Ce2Si3Ir_relaxed.cif,0.00037046894,-0.0677477884817584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Si3Ir_relaxed.cif,-0.90054834,Ce2Si3Ir,6.0,4.242640687119285
MatterGen-mp20-base,CeY2Mg2Pd5_relaxed.cif,-0.001153022,-8.690068106559485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeY2Mg2Pd5_relaxed.cif,-0.7857268,CeY2Mg2Pd5,7.1,1.7
MatterGen-mp20-base,CaZnNi9P_relaxed.cif,-0.00041189045,-0.6031925075971646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaZnNi9P_relaxed.cif,-0.24230912,CaZnNi9P,6.166666666666667,3.1841621957571333
MatterGen-mp20-base,Ca4Sn3_relaxed.cif,-0.00018572807,-3.0854100556474665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Sn3_relaxed.cif,-0.6599287,Ca4Sn3,5.142857142857143,1.7261494247992248
MatterGen-mp20-base,Ce3AsS2_relaxed.cif,-0.0013177432,-1.019631136822649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3AsS2_relaxed.cif,-1.985516,Ce3AsS2,6.0,0.0
MatterGen-mp20-base,Ca4Sb2Pd5_relaxed.cif,-0.00087945536,-6.909238770218321e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Sb2Pd5_relaxed.cif,-0.8532003,Ca4Sb2Pd5,5.2727272727272725,0.8624393618641034
MatterGen-mp20-base,CaYNi4TeO13_relaxed.cif,0.0027238987,-0.0363375063624796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYNi4TeO13_relaxed.cif,-1.5178713,CaYNi4TeO13,3.25,1.5771810295587503
MatterGen-mp20-base,CaMgAl(CuO4)2_relaxed.cif,0.0017625727,-0.0634782195534355,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMgAl(CuO4)2_relaxed.cif,-1.9123241,CaMgAl(CuO4)2,4.153846153846154,1.4595127662315595
MatterGen-mp20-base,Ca2FeO3_relaxed.cif,0.9983047,-0.7325919983121134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2FeO3_relaxed.cif,-2.7156382,Ca2FeO3,4.666666666666667,1.3743685418725535
MatterGen-mp20-base,CaCe2Mg_relaxed.cif,-0.00022277981,-0.1649035100534716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCe2Mg_relaxed.cif,0.26258662,CaCe2Mg,8.0,0.0
MatterGen-mp20-base,Ce2Si2Au_relaxed.cif,0.00051874295,-8.54309658186874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Si2Au_relaxed.cif,-0.7091181,Ce2Si2Au,4.0,1.6733200530681511
MatterGen-mp20-base,Ce2Ge2Rh_relaxed.cif,-3.2536685e-05,-0.0736759675033982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Ge2Rh_relaxed.cif,-0.8488871,Ce2Ge2Rh,3.6,1.624807680927192
MatterGen-mp20-base,Ce2Ti3Si8Ni_relaxed.cif,0.0002880022,-3.2010716835647264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Ti3Si8Ni_relaxed.cif,-0.66673625,Ce2Ti3Si8Ni,7.0,4.088310863215481
MatterGen-mp20-base,CaCdCu2_relaxed.cif,-0.002701357,-8.724507433036565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCdCu2_relaxed.cif,-0.13573928,CaCdCu2,8.0,0.0
MatterGen-mp20-base,Ca5Tl2Pb_relaxed.cif,-0.0027811714,-0.6542805143999837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Tl2Pb_relaxed.cif,-0.44348875,Ca5Tl2Pb,10.0,2.0
MatterGen-mp20-base,CaMn2(AsS4)2_relaxed.cif,0.004113231,-1.569583585497787e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMn2(AsS4)2_relaxed.cif,-0.92140067,CaMn2(AsS4)2,3.230769230769231,1.5764539639937842
MatterGen-mp20-base,CaAlCoB4CO12_relaxed.cif,0.99986446,-0.206697691712348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAlCoB4CO12_relaxed.cif,-2.5874355,CaAlCoB4CO12,2.1,1.1789826122551597
MatterGen-mp20-base,Ca2In5Ir2_relaxed.cif,0.00035619363,-0.0610773712283344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2In5Ir2_relaxed.cif,-0.4185991,Ca2In5Ir2,4.111111111111111,2.0245407953653998
MatterGen-mp20-base,CaYb_relaxed.cif,-0.0011281967,-1.1328922537165593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYb_relaxed.cif,0.0903424,CaYb,12.0,0.0
MatterGen-mp20-base,CdH3F4_relaxed.cif,0.9981353,-3.2113422622230265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdH3F4_relaxed.cif,-1.8710077,CdH3F4,1.625,1.1110243021644486
MatterGen-mp20-base,CeSn_relaxed.cif,0.00023507327,-0.1888400537698544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSn_relaxed.cif,-0.5697731,CeSn,5.5,4.5
MatterGen-mp20-base,Ca4FeP3HN9_relaxed.cif,1.0009507,-0.142423238490735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4FeP3HN9_relaxed.cif,-1.0214019,Ca4FeP3HN9,2.388888888888889,1.5683993570547892
MatterGen-mp20-base,CeAu3O8_relaxed.cif,0.0065745935,-1.8438989332265128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAu3O8_relaxed.cif,-1.2091529,CeAu3O8,2.6666666666666665,1.4337208778404378
MatterGen-mp20-base,CeYZn2_relaxed.cif,-0.0010236502,-6.719920913603702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeYZn2_relaxed.cif,-0.30407608,CeYZn2,8.0,0.0
MatterGen-mp20-base,Ce3H2C2Cl_relaxed.cif,0.0008294359,-0.1000588972160297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3H2C2Cl_relaxed.cif,-0.901716,Ce3H2C2Cl,5.125,1.4523687548277813
MatterGen-mp20-base,Ce2Er2(GePd)3_relaxed.cif,-0.00038123876,-0.0335432130100019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Er2(GePd)3_relaxed.cif,-0.8770516,Ce2Er2(GePd)3,6.1,2.5865034312755126
MatterGen-mp20-base,Ce6GaSnAu7_relaxed.cif,0.0011601932,-0.0287540520496673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce6GaSnAu7_relaxed.cif,-0.66596425,Ce6GaSnAu7,6.2,1.9390719429665315
MatterGen-mp20-base,CaTm3_relaxed.cif,-0.0010914356,-4.9600688869697096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTm3_relaxed.cif,0.1538445,CaTm3,12.0,0.0
MatterGen-mp20-base,CeMnBi2SbO3_relaxed.cif,0.00015288219,-2.438034802108107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMnBi2SbO3_relaxed.cif,-1.7549806,CeMnBi2SbO3,3.25,1.0897247358851685
MatterGen-mp20-base,Ce3(GaSi2)2_relaxed.cif,0.00033906102,-0.0042116149304039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3(GaSi2)2_relaxed.cif,-0.6518883,Ce3(GaSi2)2,5.111111111111111,3.9845380171202462
MatterGen-mp20-base,CaGeIrO_relaxed.cif,-0.0002880618,-0.5763500413146875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaGeIrO_relaxed.cif,-1.6373012,CaGeIrO,2.1666666666666665,1.2801909579781012
MatterGen-mp20-base,CaGaF7_relaxed.cif,1.0022178,-0.1741927084711817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaGaF7_relaxed.cif,-2.8479462,CaGaF7,2.4444444444444446,1.9499920860871385
MatterGen-mp20-base,CaYAl2H(CO4)3_relaxed.cif,1.0008456,-0.9355083862764562,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYAl2H(CO4)3_relaxed.cif,-2.5756881,CaYAl2H(CO4)3,1.95,1.359227721906819
MatterGen-mp20-base,Ce2In6Rh_relaxed.cif,-6.0014427e-06,-0.6055173156007823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2In6Rh_relaxed.cif,-0.48026088,Ce2In6Rh,6.222222222222222,3.909469352390929
MatterGen-mp20-base,CaFeCuP2_relaxed.cif,1.2464821e-05,-0.0846893366843536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaFeCuP2_relaxed.cif,-0.66683173,CaFeCuP2,4.2,1.469693845669907
MatterGen-mp20-base,Ca3TeAs6_relaxed.cif,-0.002173148,-0.6288930986608341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3TeAs6_relaxed.cif,-0.8200542,Ca3TeAs6,3.7,3.3481338085566414
MatterGen-mp20-base,Ca2Y(GaCu)2_relaxed.cif,-0.0021690205,-1.1956553326127626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Y(GaCu)2_relaxed.cif,-0.40497172,Ca2Y(GaCu)2,4.857142857142857,3.440455593940656
MatterGen-mp20-base,CeGa2Si_relaxed.cif,0.00011847913,-1.869192685014732,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGa2Si_relaxed.cif,-0.56533587,CeGa2Si,12.0,0.0
MatterGen-mp20-base,Ca2Tl(ClF2)2_relaxed.cif,1.0008765,-3.603510738620688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Tl(ClF2)2_relaxed.cif,-3.1179166,Ca2Tl(ClF2)2,2.6666666666666665,0.816496580927726
MatterGen-mp20-base,Ce2FeB5C_relaxed.cif,-0.00092200935,-0.1290992770817702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2FeB5C_relaxed.cif,-0.53441274,Ce2FeB5C,2.5555555555555554,1.7069212773041351
MatterGen-mp20-base,Ce5CuP10HPd_relaxed.cif,-3.1255186e-05,-6.0117184504983046,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5CuP10HPd_relaxed.cif,-0.98126674,Ce5CuP10HPd,3.3333333333333335,2.886751345948129
MatterGen-mp20-base,Ca2TiOF4_relaxed.cif,0.9999027,-0.2579750785651701,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2TiOF4_relaxed.cif,-3.7656817,Ca2TiOF4,3.625,2.057759704144291
MatterGen-mp20-base,CdInGeAs_relaxed.cif,-0.00016870722,-0.4552918337290262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdInGeAs_relaxed.cif,-0.0039956123,CdInGeAs,3.5,1.0
MatterGen-mp20-base,Ca3Bi_relaxed.cif,-0.0021396875,-0.8796001771351584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Bi_relaxed.cif,-0.55083084,Ca3Bi,12.0,0.0
MatterGen-mp20-base,Ca4Cu7P9_relaxed.cif,0.0013462156,-0.0441076033589736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Cu7P9_relaxed.cif,-0.5216097,Ca4Cu7P9,4.4,2.5573423705088847
MatterGen-mp20-base,CeAg4Bi_relaxed.cif,-0.00053712353,-6.356680582199887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAg4Bi_relaxed.cif,-0.22069913,CeAg4Bi,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Ce4TiFeSb10_relaxed.cif,-0.00054534525,-1.7272095816539197,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4TiFeSb10_relaxed.cif,-0.8021221,Ce4TiFeSb10,5.25,3.092329219213245
MatterGen-mp20-base,CdGa2Bi2Te5_relaxed.cif,0.9976953,-0.9022405969199108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdGa2Bi2Te5_relaxed.cif,-0.5767329,CdGa2Bi2Te5,2.7,1.3453624047073711
MatterGen-mp20-base,Ca2Mg6Pt_relaxed.cif,-0.0010997653,-0.6303312890416713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Mg6Pt_relaxed.cif,-0.2896267,Ca2Mg6Pt,6.555555555555555,5.251689910265099
MatterGen-mp20-base,CaS3O10_relaxed.cif,0.9991174,-0.8493481160389028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaS3O10_relaxed.cif,-2.108412,CaS3O10,1.8571428571428572,1.5050933932646768
MatterGen-mp20-base,Br_relaxed.cif,0.9967351,-0.1363253632793993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Br_relaxed.cif,-0.48696247,Br,2.0,0.0
MatterGen-mp20-base,Ce3NdMg2_relaxed.cif,-0.00064595044,-8.80938035113217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3NdMg2_relaxed.cif,0.06592946,Ce3NdMg2,12.0,0.0
MatterGen-mp20-base,Ca3B2Rh5_relaxed.cif,-0.0019125715,-0.076575325578845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3B2Rh5_relaxed.cif,-0.48673707,Ca3B2Rh5,4.15,2.7253440149823285
MatterGen-mp20-base,Ce2PrIn2_relaxed.cif,-0.00029526278,7.758478195169289e-10,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2PrIn2_relaxed.cif,-0.36499035,Ce2PrIn2,3.6,3.2000000000000006
MatterGen-mp20-base,Ca2Sm2CuPtO10_relaxed.cif,1.0067198,-0.0430709301278506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Sm2CuPtO10_relaxed.cif,-2.4214308,Ca2Sm2CuPtO10,2.9375,1.919269066598011
MatterGen-mp20-base,Ce3Os5_relaxed.cif,-0.0012541115,-0.0812418382372158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Os5_relaxed.cif,-0.20365244,Ce3Os5,4.4375,2.235194342780958
MatterGen-mp20-base,Ce8Ni4SnBi7_relaxed.cif,-0.0008910522,-0.0269793767255266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce8Ni4SnBi7_relaxed.cif,-0.66128814,Ce8Ni4SnBi7,3.55,1.9098429254784282
MatterGen-mp20-base,Co7NiSe12_relaxed.cif,-0.0006531924,-1.5430108330723577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co7NiSe12_relaxed.cif,-0.4147754,Co7NiSe12,4.8,0.9797958971132713
MatterGen-mp20-base,CdIn3Rh_relaxed.cif,-0.0013410784,-0.4728945949816061,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdIn3Rh_relaxed.cif,-0.19197528,CdIn3Rh,3.4,2.33238075793812
MatterGen-mp20-base,CdInGaCuSe4_relaxed.cif,0.9974017,-0.2848009133096851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdInGaCuSe4_relaxed.cif,-0.52495515,CdInGaCuSe4,3.0,1.0
MatterGen-mp20-base,Cd2InP7_relaxed.cif,0.9998323,-1.5525037958037244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2InP7_relaxed.cif,-0.016101614,Cd2InP7,2.6,1.1135528725660044
MatterGen-mp20-base,Ca2ZnPt_relaxed.cif,-0.00103084,-8.524932122502396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2ZnPt_relaxed.cif,-0.6051825,Ca2ZnPt,8.0,0.0
MatterGen-mp20-base,Ce3PrS5_relaxed.cif,-0.0012581572,-1.1730027617750309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3PrS5_relaxed.cif,-2.3276985,Ce3PrS5,5.333333333333333,1.247219128924647
MatterGen-mp20-base,Cd2P2(HO3)3_relaxed.cif,0.9987532,-0.5486596304466501,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2P2(HO3)3_relaxed.cif,-2.0142207,Cd2P2(HO3)3,2.0,1.5
MatterGen-mp20-base,Ce3In3(CuNi)2_relaxed.cif,-0.0011620373,-6.454715363724229e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3In3(CuNi)2_relaxed.cif,-0.39290553,Ce3In3(CuNi)2,4.6,2.244994432064365
MatterGen-mp20-base,Ce3Ge7Rh2_relaxed.cif,-3.9599836e-05,-9.271560253870977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Ge7Rh2_relaxed.cif,-0.6989932,Ce3Ge7Rh2,5.333333333333333,3.636237371545238
MatterGen-mp20-base,Co3Ge5Te4_relaxed.cif,9.920448e-05,-0.0435253494138233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3Ge5Te4_relaxed.cif,-0.22032063,Co3Ge5Te4,2.9166666666666665,0.8620067027323833
MatterGen-mp20-base,Ca(GaAg)2_relaxed.cif,-0.0004127659,-2.6054277960392682e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca(GaAg)2_relaxed.cif,-0.33939713,Ca(GaAg)2,6.8,4.621688003316537
MatterGen-mp20-base,Co3Rh5_relaxed.cif,-0.0021416917,-6.9694561799482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3Rh5_relaxed.cif,-0.0029889792,Co3Rh5,12.0,0.0
MatterGen-mp20-base,CaAg2Bi_relaxed.cif,-0.0012765862,-0.6319456320614163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAg2Bi_relaxed.cif,-0.34510797,CaAg2Bi,8.0,0.0
MatterGen-mp20-base,CeNi3_relaxed.cif,-0.00032690167,-0.6760673699024137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNi3_relaxed.cif,-0.4014858,CeNi3,7.5,2.598076211353316
MatterGen-mp20-base,CdGe4Te4Se3_relaxed.cif,0.99759173,-0.2336453214128478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdGe4Te4Se3_relaxed.cif,-0.18151452,CdGe4Te4Se3,2.6666666666666665,0.8498365855987975
MatterGen-mp20-base,Ca2YbMg_relaxed.cif,-0.0013055019,-0.2960515148650913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2YbMg_relaxed.cif,0.019085154,Ca2YbMg,8.0,0.0
MatterGen-mp20-base,CeTlPd2_relaxed.cif,-0.0005044006,-6.084180937072377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeTlPd2_relaxed.cif,-0.60278463,CeTlPd2,8.0,0.0
MatterGen-mp20-base,Ca4Hg_relaxed.cif,0.0030756332,-6.363734230573408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4Hg_relaxed.cif,-0.25660378,Ca4Hg,4.35,2.5352514668174435
MatterGen-mp20-base,CdTe_relaxed.cif,0.99659,-0.2509229171334419,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdTe_relaxed.cif,-0.4007761,CdTe,4.0,0.0
MatterGen-mp20-base,Cd2I2Br_relaxed.cif,0.9981725,-0.776363186815523,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2I2Br_relaxed.cif,-0.7383716,Cd2I2Br,4.0,0.8944271909999159
MatterGen-mp20-base,Co3As8_relaxed.cif,1.0056826,-1.523408637286223e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co3As8_relaxed.cif,-0.23316483,Co3As8,4.363636363636363,1.0679400113155209
MatterGen-mp20-base,Ce2NiO5_relaxed.cif,0.9863982,-1.2883503646101269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2NiO5_relaxed.cif,-3.0557635,Ce2NiO5,4.0,1.118033988749895
MatterGen-mp20-base,Ca2YbWO8_relaxed.cif,0.9968157,-0.0711658575101422,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2YbWO8_relaxed.cif,-2.5722096,Ca2YbWO8,2.75,2.48746859276655
MatterGen-mp20-base,CaSm3Cu3S7_relaxed.cif,1.0012745,-0.089735087853024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSm3Cu3S7_relaxed.cif,-1.7381536,CaSm3Cu3S7,3.5,1.7217101133134214
MatterGen-mp20-base,Ce3Si14Ru3_relaxed.cif,-0.00027029216,-0.0957611262561205,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Si14Ru3_relaxed.cif,-0.5610336,Ce3Si14Ru3,6.0,2.9832867780352594
MatterGen-mp20-base,CBr3_relaxed.cif,0.99768364,-0.1827644066765811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CBr3_relaxed.cif,-0.007664129,CBr3,1.5,0.8660254037844386
MatterGen-mp20-base,CeGe3Ir5_relaxed.cif,4.028529e-05,-0.0564351556378023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGe3Ir5_relaxed.cif,-0.45282823,CeGe3Ir5,6.222222222222222,2.779999111821512
MatterGen-mp20-base,Cd3CuAgS4_relaxed.cif,0.998459,-0.3785239467075456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3CuAgS4_relaxed.cif,-0.7035215,Cd3CuAgS4,3.5555555555555554,0.9558139185602919
MatterGen-mp20-base,CeMg5_relaxed.cif,-0.00036604702,-3.128361326565769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMg5_relaxed.cif,-0.018297821,CeMg5,11.666666666666666,0.4714045207910317
MatterGen-mp20-base,Ce3O4_relaxed.cif,0.99808574,-0.1367308002969418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3O4_relaxed.cif,-3.5592968,Ce3O4,4.142857142857143,1.1248582677159729
MatterGen-mp20-base,BiO_relaxed.cif,1.0056069,-1.3955050066362915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiO_relaxed.cif,-1.2703558,BiO,3.3,1.004987562112089
MatterGen-mp20-base,Ca2Ga4Ni_relaxed.cif,-0.0026366413,-0.0534362891513962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Ga4Ni_relaxed.cif,-0.52054924,Ca2Ga4Ni,4.285714285714286,2.5475077857324298
MatterGen-mp20-base,CeCo4Si3_relaxed.cif,0.0008309558,-0.0769732743591606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCo4Si3_relaxed.cif,-0.595736,CeCo4Si3,6.75,3.6314597615834874
MatterGen-mp20-base,Ca5Sn2_relaxed.cif,1.0010965,-1.363711395359507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca5Sn2_relaxed.cif,-0.5657892,Ca5Sn2,6.142857142857143,2.6418917155581325
MatterGen-mp20-base,Ce5CdS6_relaxed.cif,-0.001030419,-1.2553017983013072e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5CdS6_relaxed.cif,-2.048998,Ce5CdS6,6.0,0.0
MatterGen-mp20-base,Ca2(Ge2Ir)3_relaxed.cif,-0.00032357872,-0.3505790797070713,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2(Ge2Ir)3_relaxed.cif,-0.55854213,Ca2(Ge2Ir)3,5.090909090909091,1.504813214295168
MatterGen-mp20-base,Ca4CdGe4Ir_relaxed.cif,0.00021663308,-0.1016257520049462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca4CdGe4Ir_relaxed.cif,-0.63384473,Ca4CdGe4Ir,4.3,2.3685438564654024
MatterGen-mp20-base,CeNdRh2_relaxed.cif,-0.0014578737,-6.404534820612142e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNdRh2_relaxed.cif,-0.7766744,CeNdRh2,5.0,2.1213203435596424
MatterGen-mp20-base,Ce4Si3_relaxed.cif,-5.1416457e-05,-0.082589665469983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4Si3_relaxed.cif,-0.6663712,Ce4Si3,5.142857142857143,2.799416848895061
MatterGen-mp20-base,CeMgBeSi2_relaxed.cif,-0.0014470071,-0.0706365259360839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeMgBeSi2_relaxed.cif,-0.40599984,CeMgBeSi2,4.8,4.214261501141095
MatterGen-mp20-base,CaPdAu2_relaxed.cif,0.00047742203,-8.421772833314364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaPdAu2_relaxed.cif,-0.6430797,CaPdAu2,12.0,0.0
MatterGen-mp20-base,Ca3BrN2_relaxed.cif,0.99913347,-8.433228321084808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3BrN2_relaxed.cif,-1.3620435,Ca3BrN2,5.0,1.4142135623730951
MatterGen-mp20-base,CdHg2Te5As2Cl_relaxed.cif,0.0008370578,-1.3507402778270332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdHg2Te5As2Cl_relaxed.cif,-0.30700207,CdHg2Te5As2Cl,3.0,1.7056057308448835
MatterGen-mp20-base,Ce4Si3Os2_relaxed.cif,0.0005245432,-0.767028701726781,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4Si3Os2_relaxed.cif,-0.62407166,Ce4Si3Os2,5.0,2.309401076758503
MatterGen-mp20-base,Ca(PRh)2_relaxed.cif,0.0011558682,-1.2601572871927825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca(PRh)2_relaxed.cif,-0.9999443,Ca(PRh)2,6.8,4.621688003316537
MatterGen-mp20-base,CdIn(Cu2Te3)2_relaxed.cif,0.9977863,-0.0242984572816272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdIn(Cu2Te3)2_relaxed.cif,-0.29270017,CdIn(Cu2Te3)2,3.3333333333333335,0.8498365855987975
MatterGen-mp20-base,BiSbO4_relaxed.cif,1.0013273,-0.5177839732030433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/BiSbO4_relaxed.cif,-1.6387223,BiSbO4,2.888888888888889,2.051798368068821
MatterGen-mp20-base,Ce2As3S_relaxed.cif,-0.0013166964,-0.1445578694128025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2As3S_relaxed.cif,-1.32077,Ce2As3S,5.0,3.0
MatterGen-mp20-base,CaTe2Pb_relaxed.cif,0.9988972,-6.669648767299859e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTe2Pb_relaxed.cif,-1.1332421,CaTe2Pb,6.0,0.0
MatterGen-mp20-base,Ca2MgNi15_relaxed.cif,-0.00052241236,-1.996141909820668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2MgNi15_relaxed.cif,-0.10286917,Ca2MgNi15,7.0,1.0
MatterGen-mp20-base,Ce8Co3Ge5_relaxed.cif,-0.00030843914,-0.0473958556623585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce8Co3Ge5_relaxed.cif,-0.6011208,Ce8Co3Ge5,3.8125,2.4036105653786763
MatterGen-mp20-base,CeIn2C_relaxed.cif,-0.0002829507,-7.255010520022413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeIn2C_relaxed.cif,-0.10800354,CeIn2C,2.0,1.224744871391589
MatterGen-mp20-base,CdCu8Te3_relaxed.cif,0.9970242,-0.0928775848996828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdCu8Te3_relaxed.cif,-0.16177973,CdCu8Te3,7.0,2.516611478423583
MatterGen-mp20-base,CaIn3_relaxed.cif,-0.0014968105,-5.565887044312205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaIn3_relaxed.cif,-0.35867202,CaIn3,12.0,0.0
MatterGen-mp20-base,CeHfPt2_relaxed.cif,-0.0012072437,-0.783718198183486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeHfPt2_relaxed.cif,-1.0748408,CeHfPt2,7.5,2.8722813232690143
MatterGen-mp20-base,CaYb3(NdS3)2_relaxed.cif,-0.0008999519,4.067444463299864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaYb3(NdS3)2_relaxed.cif,-2.429597,CaYb3(NdS3)2,6.0,0.0
MatterGen-mp20-base,CaTm(Co3Si2)2_relaxed.cif,0.00034413114,8.10887007838841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaTm(Co3Si2)2_relaxed.cif,-0.629105,CaTm(Co3Si2)2,5.833333333333333,2.51108652888656
MatterGen-mp20-base,Ce2PrTmO6_relaxed.cif,0.98226833,-0.0983443570594495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2PrTmO6_relaxed.cif,-3.8495808,Ce2PrTmO6,3.2,0.9797958971132713
MatterGen-mp20-base,CaLa2(BiO4)3_relaxed.cif,0.38444903,-0.0157930051214312,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaLa2(BiO4)3_relaxed.cif,-2.2647269,CaLa2(BiO4)3,3.0,2.23606797749979
MatterGen-mp20-base,CaEu2Ga3(PAu)3_relaxed.cif,-0.00038752705,-0.3753945556927944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaEu2Ga3(PAu)3_relaxed.cif,-0.726421,CaEu2Ga3(PAu)3,4.333333333333333,2.7182510717166815
MatterGen-mp20-base,CeNd2Ga4AgO12_relaxed.cif,0.9997816,-0.0553986264067092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeNd2Ga4AgO12_relaxed.cif,-2.6616366,CeNd2Ga4AgO12,3.65,2.0316249653910043
MatterGen-mp20-base,Cd2Si(GeN2)3_relaxed.cif,0.998765,-0.2900590698622127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2Si(GeN2)3_relaxed.cif,-0.2818261,Cd2Si(GeN2)3,2.8333333333333335,1.0671873729054748
MatterGen-mp20-base,Ca2La3MnIn2O10_relaxed.cif,0.9987087,-6.382849918100802,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2La3MnIn2O10_relaxed.cif,-3.0027103,Ca2La3MnIn2O10,3.6666666666666665,1.247219128924647
MatterGen-mp20-base,Ca2LaEuTiSnBiO11_relaxed.cif,0.9973593,-6.464581463941415,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2LaEuTiSnBiO11_relaxed.cif,-2.9470305,Ca2LaEuTiSnBiO11,2.611111111111111,1.4582671942674095
MatterGen-mp20-base,CaCuPbO4_relaxed.cif,0.9995632,-0.9758696937370138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaCuPbO4_relaxed.cif,-1.6252182,CaCuPbO4,3.142857142857143,2.030381486221699
MatterGen-mp20-base,CaFeSi3_relaxed.cif,0.00086058676,-0.3148095763026835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaFeSi3_relaxed.cif,-0.34243873,CaFeSi3,5.2,5.5641710972974225
MatterGen-mp20-base,Ca2La2CuBi2(ClO2)4_relaxed.cif,0.99754,-0.0563402471410359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2La2CuBi2(ClO2)4_relaxed.cif,-2.511934,Ca2La2CuBi2(ClO2)4,2.736842105263158,1.4083250695010159
MatterGen-mp20-base,CaMnTlBi7_relaxed.cif,0.00029294193,-0.9453560471874642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaMnTlBi7_relaxed.cif,-0.122391805,CaMnTlBi7,4.4,1.8547236990991407
MatterGen-mp20-base,CaSiIr2_relaxed.cif,-0.0005241558,-1.2466854329765214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaSiIr2_relaxed.cif,-0.7718773,CaSiIr2,6.5,0.8660254037844386
MatterGen-mp20-base,Ca2Y3Ge5Pt2_relaxed.cif,-0.0008146018,-1.7164023647019029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Y3Ge5Pt2_relaxed.cif,-0.9422215,Ca2Y3Ge5Pt2,6.083333333333333,2.752524094152291
MatterGen-mp20-base,Ca2DyTi4O13_relaxed.cif,0.9999118,-0.8370412634063797,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2DyTi4O13_relaxed.cif,-3.2112634,Ca2DyTi4O13,2.55,2.178875856950093
MatterGen-mp20-base,CaAl2B3_relaxed.cif,-0.0007273331,-0.1047652679622782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CaAl2B3_relaxed.cif,-0.24392661,CaAl2B3,6.333333333333333,4.533823502911815
MatterGen-mp20-base,Ce9Sn7_relaxed.cif,0.00031495467,-0.0280624387692306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce9Sn7_relaxed.cif,-0.5668882,Ce9Sn7,8.5625,1.8016919131749467
MatterGen-mp20-base,CdAs2S5_relaxed.cif,1.0004004,-0.3622695700293045,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdAs2S5_relaxed.cif,-0.5642618,CdAs2S5,2.125,1.0532687216470449
MatterGen-mp20-base,Ce2NiSn4Pd_relaxed.cif,0.000172209,-0.0529996926073438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2NiSn4Pd_relaxed.cif,-0.67055035,Ce2NiSn4Pd,5.0,3.605551275463989
MatterGen-mp20-base,CeSb3Pd4_relaxed.cif,-0.00088942423,-1.0811223209623075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeSb3Pd4_relaxed.cif,-0.63435996,CeSb3Pd4,6.0,1.4142135623730951
MatterGen-mp20-base,Ce3B4Os5_relaxed.cif,-0.0010523982,-0.0367418713656458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3B4Os5_relaxed.cif,-0.42198807,Ce3B4Os5,4.416666666666667,2.43099202430247
MatterGen-mp20-base,CeScNbC2Cl3_relaxed.cif,0.0052737147,-0.0862953761147293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeScNbC2Cl3_relaxed.cif,-1.5305352,CeScNbC2Cl3,2.5,0.7071067811865476
MatterGen-mp20-base,CeAl3(GaNi)2_relaxed.cif,-0.0007013865,-0.0478646270679852,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeAl3(GaNi)2_relaxed.cif,-0.5486179,CeAl3(GaNi)2,6.625,2.595067436503337
MatterGen-mp20-base,CoNiSnTe2_relaxed.cif,1.707673e-05,2.450258004305317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoNiSnTe2_relaxed.cif,-0.17830683,CoNiSnTe2,4.9,1.374772708486752
MatterGen-mp20-base,Cd3(SbO3)2_relaxed.cif,0.9994625,-0.1409594147092047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd3(SbO3)2_relaxed.cif,-1.6414851,Cd3(SbO3)2,2.1818181818181817,1.3360853142453697
MatterGen-mp20-base,Ce4Fe7_relaxed.cif,-0.0009474829,-0.6881918664713252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4Fe7_relaxed.cif,-0.12005392,Ce4Fe7,4.7272727272727275,2.339032787321565
MatterGen-mp20-base,Ca2Dy5AgS10_relaxed.cif,1.0001863,-0.0548520659101587,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca2Dy5AgS10_relaxed.cif,-2.204773,Ca2Dy5AgS10,4.944444444444445,1.352866184653991
MatterGen-mp20-base,CeCo2SiC2_relaxed.cif,0.0019950345,-0.1513266734185545,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCo2SiC2_relaxed.cif,-0.45129156,CeCo2SiC2,2.5,1.5
MatterGen-mp20-base,CeGa3Ni_relaxed.cif,-0.0019179136,-0.0969403604099913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeGa3Ni_relaxed.cif,-0.5724771,CeGa3Ni,5.2,5.5641710972974225
MatterGen-mp20-base,Ca3Ge3Ir3O2_relaxed.cif,-0.0006515831,-1.902249200077209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ca3Ge3Ir3O2_relaxed.cif,-1.1848508,Ca3Ge3Ir3O2,4.2727272727272725,2.73332661424962
MatterGen-mp20-base,Ce5Ga(GeRh)6_relaxed.cif,-0.0003155023,-0.6382567168950447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce5Ga(GeRh)6_relaxed.cif,-0.8577472,Ce5Ga(GeRh)6,5.277777777777778,3.508807261030695
MatterGen-mp20-base,CdCo2O5_relaxed.cif,0.00026497245,-0.1097039828067742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdCo2O5_relaxed.cif,-1.1523215,CdCo2O5,3.5,1.5
MatterGen-mp20-base,Cd2Rh5S9_relaxed.cif,0.99949825,-0.0199204009402506,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2Rh5S9_relaxed.cif,-0.76309717,Cd2Rh5S9,3.875,1.4523687548277813
MatterGen-mp20-base,Ce2Cd3Pt2Au3_relaxed.cif,3.099069e-05,-4.7116532102046606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2Cd3Pt2Au3_relaxed.cif,-0.6221227,Ce2Cd3Pt2Au3,6.8,2.1354156504062622
MatterGen-mp20-base,Cd2Ga2Te3Se_relaxed.cif,0.9990344,-0.1410398405181893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd2Ga2Te3Se_relaxed.cif,-0.4266036,Cd2Ga2Te3Se,3.125,0.9270248108869579
MatterGen-mp20-base,Co2Cu2Pd3Pt_relaxed.cif,-0.0010758489,-5.6751282144147386e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Co2Cu2Pd3Pt_relaxed.cif,-0.07577507,Co2Cu2Pd3Pt,12.0,0.0
MatterGen-mp20-base,Cd(PS4)2_relaxed.cif,1.0004184,-0.0940256767807446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd(PS4)2_relaxed.cif,-0.5895306,Cd(PS4)2,1.8181818181818181,1.113404428537808
MatterGen-mp20-base,CeCu3P2_relaxed.cif,-0.0013643205,-0.7152583989939996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCu3P2_relaxed.cif,-0.634264,CeCu3P2,5.666666666666667,1.247219128924647
MatterGen-mp20-base,Ce3Sm6Gd7DyCo3_relaxed.cif,-0.00086319074,-0.0544296981599939,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3Sm6Gd7DyCo3_relaxed.cif,-0.05380495,Ce3Sm6Gd7DyCo3,3.05,3.3537292675468007
MatterGen-mp20-base,Cd5Se3I2_relaxed.cif,0.99777675,-1.199012721840349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd5Se3I2_relaxed.cif,-0.6296423,Cd5Se3I2,2.8,0.9797958971132713
MatterGen-mp20-base,Cd(CO3)2_relaxed.cif,0.9983301,-0.6595627728091074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Cd(CO3)2_relaxed.cif,-1.4823078,Cd(CO3)2,1.8888888888888888,1.3698697784375504
MatterGen-mp20-base,Ce2MgCu7_relaxed.cif,-0.001449421,-9.002674841135738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2MgCu7_relaxed.cif,-0.16067807,Ce2MgCu7,7.4,2.8000000000000003
MatterGen-mp20-base,Ce3ZnCd_relaxed.cif,-0.00080809,-1.127012117079634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce3ZnCd_relaxed.cif,-0.15482531,Ce3ZnCd,8.8,2.993325909419153
MatterGen-mp20-base,CeCu2Sn_relaxed.cif,0.00063651055,-0.0189418390994735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CeCu2Sn_relaxed.cif,-0.39015156,CeCu2Sn,5.833333333333333,3.050500869620521
MatterGen-mp20-base,Ce4Sn8Os5Pd_relaxed.cif,0.0006232597,-0.0232304774337205,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce4Sn8Os5Pd_relaxed.cif,-0.37981492,Ce4Sn8Os5Pd,3.888888888888889,1.286204100310025
MatterGen-mp20-base,CdIn2Te5S_relaxed.cif,1.0012053,-0.5885481748589569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CdIn2Te5S_relaxed.cif,-0.53821266,CdIn2Te5S,2.111111111111111,0.8748897637790901
MatterGen-mp20-base,Ce2SO2F_relaxed.cif,0.9986825,-0.1762666787896478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/Ce2SO2F_relaxed.cif,-3.6488605,Ce2SO2F,7.666666666666667,3.2998316455372216
MatterGen-mp20-base,CoCuB_relaxed.cif,-0.0010864288,-0.5797712093686156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu0_part1/CoCuB_relaxed.cif,-0.19476753,CoCuB,4.0,1.632993161855452
MatterGen-mp20-base,SrCa(ICl)2_relaxed.cif,1.0008028,-0.3301891240271824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa(ICl)2_relaxed.cif,-2.2505522,SrCa(ICl)2,5.0,1.8257418583505538
MatterGen-mp20-base,SmSi2Ni_relaxed.cif,-0.00059176236,-8.831419230688844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmSi2Ni_relaxed.cif,-0.81758213,SmSi2Ni,6.5,4.387482193696061
MatterGen-mp20-base,SrHfNbO7_relaxed.cif,0.99869514,-0.1769160168782924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrHfNbO7_relaxed.cif,-2.9638176,SrHfNbO7,2.8,2.181742422927143
MatterGen-mp20-base,SrFeSnO7_relaxed.cif,0.99983764,-1.7261010135950017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrFeSnO7_relaxed.cif,-1.5764191,SrFeSnO7,2.5,1.284523257866513
MatterGen-mp20-base,SrBiO2_relaxed.cif,0.99767697,-0.1692960486805878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBiO2_relaxed.cif,-2.2037416,SrBiO2,2.5,2.0615528128088303
MatterGen-mp20-base,SrFe2SeSF2_relaxed.cif,0.0017523319,-0.0305559599888386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrFe2SeSF2_relaxed.cif,-2.0050695,SrFe2SeSF2,2.7142857142857144,1.1605769149479943
MatterGen-mp20-base,Sn2CN_relaxed.cif,0.002106797,-0.7606176609308097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2CN_relaxed.cif,0.2833309,Sn2CN,2.0,1.0
MatterGen-mp20-base,Sr2TiFe3O8_relaxed.cif,0.9994217,-0.3002237581951499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2TiFe3O8_relaxed.cif,-2.538289,Sr2TiFe3O8,2.7857142857142856,1.0809104250301111
MatterGen-mp20-base,Sr3(PdPb2)2_relaxed.cif,-0.0019539036,-0.8216968679734424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3(PdPb2)2_relaxed.cif,-0.51500404,Sr3(PdPb2)2,5.333333333333333,3.39934634239519
MatterGen-mp20-base,Sm2TlTe_relaxed.cif,8.78796e-06,-0.6381756404722895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2TlTe_relaxed.cif,-0.9367547,Sm2TlTe,6.0,0.0
MatterGen-mp20-base,SmGaNiH_relaxed.cif,-0.00157943,-1.1078092043571e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGaNiH_relaxed.cif,-0.57295036,SmGaNiH,2.5,0.5
MatterGen-mp20-base,Sr2Sn5Au3_relaxed.cif,0.0009423271,-0.0621375576271034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Sn5Au3_relaxed.cif,-0.49586338,Sr2Sn5Au3,5.0,0.6324555320336759
MatterGen-mp20-base,Sr7EuCd4_relaxed.cif,-0.0022902936,-0.0107948067051163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr7EuCd4_relaxed.cif,-0.23875746,Sr7EuCd4,5.166666666666667,0.9860132971832694
MatterGen-mp20-base,Sr2IO2_relaxed.cif,0.9973955,-2.5091821967589105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2IO2_relaxed.cif,-2.4739697,Sr2IO2,4.8,0.9797958971132712
MatterGen-mp20-base,Sr2CaSe5_relaxed.cif,0.9900719,-0.4306629140202846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CaSe5_relaxed.cif,-1.5805017,Sr2CaSe5,5.0,1.9364916731037085
MatterGen-mp20-base,SmAlPd2_relaxed.cif,-0.00017297268,-0.0189524624101393,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmAlPd2_relaxed.cif,-0.9108455,SmAlPd2,6.5,0.8660254037844386
MatterGen-mp20-base,Sr2TiCuO4_relaxed.cif,0.99757373,-2.274099424612641e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2TiCuO4_relaxed.cif,-2.7811015,Sr2TiCuO4,3.75,2.8613807855648994
MatterGen-mp20-base,Sc5(In2Pd3)3_relaxed.cif,-0.00028793514,-0.4379934772948126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc5(In2Pd3)3_relaxed.cif,-0.7665217,Sc5(In2Pd3)3,7.9,2.233830790368868
MatterGen-mp20-base,SnIrRh2_relaxed.cif,-0.001175344,-5.20170561196704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnIrRh2_relaxed.cif,-0.2298733,SnIrRh2,12.0,0.0
MatterGen-mp20-base,Sr6As5_relaxed.cif,0.9971311,-0.0241793321699403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr6As5_relaxed.cif,-1.2043809,Sr6As5,5.454545454545454,0.7820295697311479
MatterGen-mp20-base,Sr2Yb_relaxed.cif,-0.0018114,-5.72848904335073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Yb_relaxed.cif,0.019628122,Sr2Yb,12.0,0.0
MatterGen-mp20-base,Sr3LaH7O9_relaxed.cif,0.99850047,-0.1490507023255334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3LaH7O9_relaxed.cif,-2.1612892,Sr3LaH7O9,1.85,2.056088519495209
MatterGen-mp20-base,ScTi6O11_relaxed.cif,0.00038490817,-0.1196605850002679,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScTi6O11_relaxed.cif,-3.3556328,ScTi6O11,4.055555555555555,1.078693768830422
MatterGen-mp20-base,ScTi2Ge5Rh4_relaxed.cif,0.00022638962,-2.29165760476417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScTi2Ge5Rh4_relaxed.cif,-0.6929803,ScTi2Ge5Rh4,6.166666666666667,2.823512391016236
MatterGen-mp20-base,Sr2PrMnO7_relaxed.cif,-0.0006341599,-0.0627380501253943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2PrMnO7_relaxed.cif,-2.3808427,Sr2PrMnO7,5.181818181818182,2.442732516826255
MatterGen-mp20-base,SeO3_relaxed.cif,0.999848,-0.7948152148906592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SeO3_relaxed.cif,-0.91762936,SeO3,1.5,0.6454972243679028
MatterGen-mp20-base,Sr4Li7Bi5_relaxed.cif,0.012499597,-0.0226503598084676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Li7Bi5_relaxed.cif,-0.6552075,Sr4Li7Bi5,4.75,1.4361406616345072
MatterGen-mp20-base,SrScFeBiO6_relaxed.cif,1.0002787,-4.256150911764633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrScFeBiO6_relaxed.cif,-2.4849393,SrScFeBiO6,3.3,2.41039415863879
MatterGen-mp20-base,Sr3Ti2N4F_relaxed.cif,0.0031246543,-0.5576887187270202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Ti2N4F_relaxed.cif,-1.8514564,Sr3Ti2N4F,2.3,1.004987562112089
MatterGen-mp20-base,SrEuZn2_relaxed.cif,-0.0005435869,-1.0411143925705305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEuZn2_relaxed.cif,-0.1574035,SrEuZn2,8.0,0.0
MatterGen-mp20-base,Sr(SiNi)2_relaxed.cif,0.00050040707,-1.8795233207908906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr(SiNi)2_relaxed.cif,-0.5541432,Sr(SiNi)2,6.4,4.800000000000001
MatterGen-mp20-base,Sm3B4PRu4_relaxed.cif,-0.0007026866,-0.2958311997698947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3B4PRu4_relaxed.cif,-0.61670554,Sm3B4PRu4,4.666666666666667,4.5338235029118135
MatterGen-mp20-base,Sc3V3O10_relaxed.cif,0.9990066,-0.1156712730899921,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc3V3O10_relaxed.cif,-3.1882145,Sc3V3O10,3.0625,1.5194057226429023
MatterGen-mp20-base,Sr6Sn5Pb2Au_relaxed.cif,0.00029783323,-0.0174127000094626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr6Sn5Pb2Au_relaxed.cif,-0.61373436,Sr6Sn5Pb2Au,6.142857142857143,2.8248171333264556
MatterGen-mp20-base,Sr2Pt3C_relaxed.cif,1.0661781e-05,-0.0594213470875991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Pt3C_relaxed.cif,-0.65328187,Sr2Pt3C,2.5,1.3844373104863459
MatterGen-mp20-base,SrCuSe2_relaxed.cif,0.0017154738,-1.2668229314344093e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCuSe2_relaxed.cif,-1.2186513,SrCuSe2,5.0,4.123105625617661
MatterGen-mp20-base,ScNiH2_relaxed.cif,-0.0020755194,8.915239347544519e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScNiH2_relaxed.cif,-0.5671191,ScNiH2,4.0,2.449489742783178
MatterGen-mp20-base,SrCa4(GeO4)3_relaxed.cif,0.9983188,-0.0543056916266182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa4(GeO4)3_relaxed.cif,-2.6509926,SrCa4(GeO4)3,2.6,1.7435595774162695
MatterGen-mp20-base,SrOsN2_relaxed.cif,-0.0017252602,-1.717239273026511e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrOsN2_relaxed.cif,-0.3567149,SrOsN2,3.75,1.299038105676658
MatterGen-mp20-base,Sr4CaLaI12_relaxed.cif,1.0008299,-0.0268551099477328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4CaLaI12_relaxed.cif,-1.6254635,Sr4CaLaI12,4.0,1.4142135623730951
MatterGen-mp20-base,Sr2PO4F3_relaxed.cif,0.9992777,-1.0684631356673189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2PO4F3_relaxed.cif,-3.2379854,Sr2PO4F3,2.4,1.2806248474865698
MatterGen-mp20-base,Si4P7Au2_relaxed.cif,1.0003568,-0.0870290816338975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si4P7Au2_relaxed.cif,-0.055315867,Si4P7Au2,3.3076923076923075,0.6056929133855239
MatterGen-mp20-base,Sm5GeSb2_relaxed.cif,-0.00046742335,-0.0593071225884272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm5GeSb2_relaxed.cif,-0.8046491,Sm5GeSb2,7.0,3.7080992435478315
MatterGen-mp20-base,SrEuSnSbO6_relaxed.cif,0.0010904334,-10.101550040537107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEuSnSbO6_relaxed.cif,-2.5788157,SrEuSnSbO6,3.2,1.6
MatterGen-mp20-base,Si7Os9_relaxed.cif,-0.0015562549,-1.1428120161032345,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si7Os9_relaxed.cif,-0.23986897,Si7Os9,8.0,0.0
MatterGen-mp20-base,Sr2LaO3_relaxed.cif,0.9969131,-1.1671145855021757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LaO3_relaxed.cif,-3.1612396,Sr2LaO3,6.0,0.0
MatterGen-mp20-base,SrEu3I8_relaxed.cif,0.99953437,-0.3478310041611449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEu3I8_relaxed.cif,-1.8066287,SrEu3I8,4.0,1.4142135623730951
MatterGen-mp20-base,SrHgAu2_relaxed.cif,-0.0002682358,-0.5387809931304676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrHgAu2_relaxed.cif,-0.52526003,SrHgAu2,8.0,0.0
MatterGen-mp20-base,Sm2AsO3_relaxed.cif,0.9998739,-4.343198800283162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2AsO3_relaxed.cif,-2.936442,Sm2AsO3,2.8333333333333335,1.6749792701868151
MatterGen-mp20-base,Sr3LiNb2O8_relaxed.cif,1.0004977,-0.5091563404770246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3LiNb2O8_relaxed.cif,-3.209114,Sr3LiNb2O8,2.5,1.5
MatterGen-mp20-base,SmMn3Co3NiO8_relaxed.cif,0.0028790869,-1.61351137742401e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmMn3Co3NiO8_relaxed.cif,-1.8176652,SmMn3Co3NiO8,6.0,0.0
MatterGen-mp20-base,Si2Te5Se_relaxed.cif,0.999001,-0.1169306803480445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si2Te5Se_relaxed.cif,-0.1715495,Si2Te5Se,1.875,1.0532687216470449
MatterGen-mp20-base,SrErSb2_relaxed.cif,-0.0009965673,-7.617694864159195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrErSb2_relaxed.cif,-1.1852815,SrErSb2,6.0,0.0
MatterGen-mp20-base,Sr3CuAs2_relaxed.cif,0.0022393279,-0.081921716861295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3CuAs2_relaxed.cif,-0.9379637,Sr3CuAs2,4.0,1.4142135623730951
MatterGen-mp20-base,Sr3MgTlO5_relaxed.cif,1.0001472,-3.6126723245274617,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3MgTlO5_relaxed.cif,-2.5666597,Sr3MgTlO5,3.1,1.445683229480096
MatterGen-mp20-base,Sr3IrPt3O8_relaxed.cif,-0.0018958449,-0.9083854592870618,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3IrPt3O8_relaxed.cif,-1.8475225,Sr3IrPt3O8,3.2,1.5999999999999999
MatterGen-mp20-base,SmCu6_relaxed.cif,9.590387e-05,-7.231791965043886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmCu6_relaxed.cif,-0.16055317,SmCu6,9.142857142857142,1.456862718169367
MatterGen-mp20-base,SmPd3_relaxed.cif,-0.00090301037,-8.314718124217653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmPd3_relaxed.cif,-0.83718526,SmPd3,12.0,0.0
MatterGen-mp20-base,Sm3ZnCuGe7_relaxed.cif,-0.0010488927,-0.3705241793716245,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3ZnCuGe7_relaxed.cif,-0.5305487,Sm3ZnCuGe7,7.666666666666667,4.73168985552613
MatterGen-mp20-base,ScGaNiRu_relaxed.cif,-0.000958588,-1.0814777994938649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScGaNiRu_relaxed.cif,-0.5680482,ScGaNiRu,8.0,0.0
MatterGen-mp20-base,SmC5_relaxed.cif,0.0011786781,-1.3523217490091477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmC5_relaxed.cif,-0.038989127,SmC5,2.9166666666666665,0.8620067027323833
MatterGen-mp20-base,Sr(In2Pt)3_relaxed.cif,-0.00013196096,-0.3844211461975357,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr(In2Pt)3_relaxed.cif,-0.53413546,Sr(In2Pt)3,4.3,1.791647286716892
MatterGen-mp20-base,Sr7(BeN2)4_relaxed.cif,1.000086,-0.0783052507892533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr7(BeN2)4_relaxed.cif,-1.0107424,Sr7(BeN2)4,2.5789473684210527,1.6643566632465154
MatterGen-mp20-base,Sm2TiSnCN_relaxed.cif,-0.0013307557,-1.2551741481544592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2TiSnCN_relaxed.cif,-1.009507,Sm2TiSnCN,4.333333333333333,2.6874192494328497
MatterGen-mp20-base,SrBi7O10_relaxed.cif,1.0002776,-0.1346872641390303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBi7O10_relaxed.cif,-1.6763722,SrBi7O10,2.5555555555555554,0.8314794192830981
MatterGen-mp20-base,SrSn2_relaxed.cif,-9.5412135e-05,-0.8232657615586908,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSn2_relaxed.cif,-0.5296864,SrSn2,6.6,3.0066592756745814
MatterGen-mp20-base,ScNi2Ge3_relaxed.cif,-0.00021542609,-0.797842984924687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScNi2Ge3_relaxed.cif,-0.5008219,ScNi2Ge3,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,SmCo4P3_relaxed.cif,-0.00031580776,-4.778975890303306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmCo4P3_relaxed.cif,-0.906623,SmCo4P3,6.0,4.0
MatterGen-mp20-base,Ta2Cr9Si_relaxed.cif,-0.0016225502,-1.0539161090475185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2Cr9Si_relaxed.cif,-0.09904428,Ta2Cr9Si,9.166666666666666,4.336537277085895
MatterGen-mp20-base,SrEuMnWO6_relaxed.cif,0.9934459,-2.03893468455977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEuMnWO6_relaxed.cif,-2.7761037,SrEuMnWO6,2.8,2.227105745132009
MatterGen-mp20-base,SrSn3Ir_relaxed.cif,0.00076463446,-0.0778428941268756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSn3Ir_relaxed.cif,-0.48308888,SrSn3Ir,5.2,5.5641710972974225
MatterGen-mp20-base,Sr2AlSi2Ag_relaxed.cif,-0.00056657195,-1.384782673645245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2AlSi2Ag_relaxed.cif,-0.41716555,Sr2AlSi2Ag,6.0,4.242640687119285
MatterGen-mp20-base,SrLa2Cu(BrO2)2_relaxed.cif,-0.0006366484,-0.520766777352953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa2Cu(BrO2)2_relaxed.cif,-2.8544776,SrLa2Cu(BrO2)2,4.1,1.57797338380595
MatterGen-mp20-base,SrLa(H4O3)2_relaxed.cif,0.99866927,-0.5431715576922698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa(H4O3)2_relaxed.cif,-1.9463495,SrLa(H4O3)2,1.8125,1.87812240016459
MatterGen-mp20-base,Si(NiGe)2_relaxed.cif,0.00039289892,-0.0687675889452968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si(NiGe)2_relaxed.cif,-0.16345379,Si(NiGe)2,4.8,1.16619037896906
MatterGen-mp20-base,Sr2NiAs2_relaxed.cif,-0.00061235577,-0.0282219753123828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2NiAs2_relaxed.cif,-0.9595201,Sr2NiAs2,6.0,2.6832815729997477
MatterGen-mp20-base,Sm2GdAl4Pt3_relaxed.cif,-0.00031324476,-0.0348372645557368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2GdAl4Pt3_relaxed.cif,-0.9894506,Sm2GdAl4Pt3,4.4,1.0198039027185568
MatterGen-mp20-base,Sr2HfZrO6_relaxed.cif,0.9993615,-1.0714154449102171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2HfZrO6_relaxed.cif,-3.732021,Sr2HfZrO6,3.0,1.5491933384829668
MatterGen-mp20-base,SrLa3RuWO13_relaxed.cif,0.99859226,-0.1212560787030458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa3RuWO13_relaxed.cif,-2.7449687,SrLa3RuWO13,2.6842105263157894,2.5557495878271546
MatterGen-mp20-base,SrBeCoO3_relaxed.cif,0.9990456,-1.1219936753198052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBeCoO3_relaxed.cif,-2.477171,SrBeCoO3,2.5,1.6072751268321592
MatterGen-mp20-base,SrPb2(IF2)2_relaxed.cif,0.999743,-0.0470300792930857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrPb2(IF2)2_relaxed.cif,-2.5819666,SrPb2(IF2)2,4.444444444444445,1.257078722109418
MatterGen-mp20-base,SrFeGe3_relaxed.cif,-9.6835196e-05,-0.0983197829961688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrFeGe3_relaxed.cif,-0.40226263,SrFeGe3,5.4,5.953150426454887
MatterGen-mp20-base,Sr2Li2TeAs_relaxed.cif,1.0000178,-1.5218160972960406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Li2TeAs_relaxed.cif,-1.0702705,Sr2Li2TeAs,5.666666666666667,1.3743685418725535
MatterGen-mp20-base,Sr4GaCl4O3_relaxed.cif,1.0001704,-1.3703781387660692,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4GaCl4O3_relaxed.cif,-2.8475583,Sr4GaCl4O3,2.5,1.118033988749895
MatterGen-mp20-base,Sr3Ni2Ge3_relaxed.cif,-0.0008070953,-0.0779476385250975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Ni2Ge3_relaxed.cif,-0.5317684,Sr3Ni2Ge3,5.875,2.5708704751503917
MatterGen-mp20-base,Sr3Gd2TaO8_relaxed.cif,0.9983746,-0.0370759205630924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Gd2TaO8_relaxed.cif,-3.4727366,Sr3Gd2TaO8,2.642857142857143,1.7569105537498344
MatterGen-mp20-base,SrLa3(SeN2)2_relaxed.cif,0.99588144,-0.1426098054099875,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa3(SeN2)2_relaxed.cif,-1.5829189,SrLa3(SeN2)2,2.0,2.0
MatterGen-mp20-base,Sr2BiRhO6_relaxed.cif,-4.6379864e-05,-2.498778093977316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2BiRhO6_relaxed.cif,-2.1134374,Sr2BiRhO6,2.8,2.227105745132009
MatterGen-mp20-base,SiAs4S7_relaxed.cif,1.0002431,-0.6242775482852205,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiAs4S7_relaxed.cif,-0.4837244,SiAs4S7,2.4166666666666665,0.49300664859163473
MatterGen-mp20-base,Sr2LaEr(CuO3)3_relaxed.cif,0.0011671409,-1.345891877601408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LaEr(CuO3)3_relaxed.cif,-2.399845,Sr2LaEr(CuO3)3,2.625,1.7633419974582356
MatterGen-mp20-base,SmHoIn2_relaxed.cif,-0.00032335147,-7.538031334288861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmHoIn2_relaxed.cif,-0.45175952,SmHoIn2,8.0,0.0
MatterGen-mp20-base,ScNiC2_relaxed.cif,0.0010694489,-1.805466801711551e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScNiC2_relaxed.cif,-0.26219052,ScNiC2,3.5,2.5
MatterGen-mp20-base,Se3Cl5O2_relaxed.cif,1.0007018,-0.3998696992361941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Se3Cl5O2_relaxed.cif,-0.83982706,Se3Cl5O2,1.1,0.3
MatterGen-mp20-base,ScRh3_relaxed.cif,-0.001731582,-5.63938745513408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScRh3_relaxed.cif,-0.6354925,ScRh3,12.0,0.0
MatterGen-mp20-base,Sm2Ni3As5_relaxed.cif,-0.0011015609,-0.1071134410597719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Ni3As5_relaxed.cif,-0.76094437,Sm2Ni3As5,5.1,3.080584360149872
MatterGen-mp20-base,SrZnSi_relaxed.cif,-0.00226748,-8.19175247458432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrZnSi_relaxed.cif,-0.4201073,SrZnSi,6.0,4.242640687119285
MatterGen-mp20-base,Sr3CuO4_relaxed.cif,-0.002436392,-2.1001832971862378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3CuO4_relaxed.cif,-2.6191921,Sr3CuO4,4.25,2.436698586202241
MatterGen-mp20-base,Sc5As4_relaxed.cif,-0.0018258542,-1.1004268347757217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc5As4_relaxed.cif,-1.2586327,Sc5As4,6.0,1.247219128924647
MatterGen-mp20-base,ScTi3_relaxed.cif,-0.00090769306,-1.1631128730511289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScTi3_relaxed.cif,0.1548459,ScTi3,12.0,0.0
MatterGen-mp20-base,SrLaS4_relaxed.cif,0.99964917,-0.245636408935412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLaS4_relaxed.cif,-2.030181,SrLaS4,3.9166666666666665,3.0675270532176606
MatterGen-mp20-base,SrCaPr5AlO12_relaxed.cif,0.999406,-0.0905617175714944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCaPr5AlO12_relaxed.cif,-3.327847,SrCaPr5AlO12,3.35,1.8513508581573617
MatterGen-mp20-base,Sr4Co2GeP3N2_relaxed.cif,0.00051267445,-0.2140154283931236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Co2GeP3N2_relaxed.cif,-0.8396404,Sr4Co2GeP3N2,2.5,1.2583057392117916
MatterGen-mp20-base,ScRu2Cl_relaxed.cif,0.0029645525,-4.880188685159244,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScRu2Cl_relaxed.cif,-0.21612114,ScRu2Cl,2.5,0.8660254037844386
MatterGen-mp20-base,SrV2O4_relaxed.cif,0.00018350407,-0.239532530442273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrV2O4_relaxed.cif,-2.622292,SrV2O4,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,SmInPd2_relaxed.cif,7.3201954e-06,-0.6241511774243543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmInPd2_relaxed.cif,-0.7560718,SmInPd2,8.0,0.0
MatterGen-mp20-base,Sr3Li3(VN3)2_relaxed.cif,0.99975014,-0.3715656421071831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Li3(VN3)2_relaxed.cif,-1.1795661,Sr3Li3(VN3)2,2.5,1.1801936887041646
MatterGen-mp20-base,SmY_relaxed.cif,-0.00012816489,-0.2960349617955565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmY_relaxed.cif,0.016769037,SmY,12.0,0.0
MatterGen-mp20-base,Sc4Al_relaxed.cif,-0.00065822154,-1.252164958449523e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4Al_relaxed.cif,-0.18079822,Sc4Al,12.0,0.0
MatterGen-mp20-base,Sr2SnPb6_relaxed.cif,-0.0012666136,-0.2927043303079462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2SnPb6_relaxed.cif,-0.30155715,Sr2SnPb6,6.888888888888889,3.8713891978187434
MatterGen-mp20-base,Sm13Co5_relaxed.cif,-0.0013075396,-0.0177074596785358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm13Co5_relaxed.cif,-0.064302474,Sm13Co5,2.7222222222222223,1.4455124256952987
MatterGen-mp20-base,ScZnBi5SbSe4_relaxed.cif,-0.0006149635,-0.8953420235746077,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScZnBi5SbSe4_relaxed.cif,-0.66083586,ScZnBi5SbSe4,4.75,1.479019945774904
MatterGen-mp20-base,SrMg2BiO2_relaxed.cif,0.0018559135,7.016196136681494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrMg2BiO2_relaxed.cif,-2.0487993,SrMg2BiO2,5.0,3.3166247903554
MatterGen-mp20-base,Sm2(TeAs2)3_relaxed.cif,-0.000823725,-0.0603063632773599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2(TeAs2)3_relaxed.cif,-0.6566363,Sm2(TeAs2)3,4.2727272727272725,2.596883064924673
MatterGen-mp20-base,SrLaIn3O7_relaxed.cif,0.9994056,-0.132153960260569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLaIn3O7_relaxed.cif,-2.582899,SrLaIn3O7,3.4166666666666665,1.552328000849763
MatterGen-mp20-base,Sr(BiO2)3_relaxed.cif,0.9983978,-9.234122199399552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr(BiO2)3_relaxed.cif,-1.8986332,Sr(BiO2)3,2.7,1.3453624047073711
MatterGen-mp20-base,Sr2B2PtRh6_relaxed.cif,-0.0016539171,-0.0130407021326644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2B2PtRh6_relaxed.cif,-0.47211033,Sr2B2PtRh6,3.909090909090909,2.937362622073366
MatterGen-mp20-base,SrPt2_relaxed.cif,-0.0013304539,-1.4026998473798313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrPt2_relaxed.cif,-0.8333249,SrPt2,9.333333333333334,4.714045207910316
MatterGen-mp20-base,SrFeCuSnO6_relaxed.cif,0.99851084,-1.0605620346300753,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrFeCuSnO6_relaxed.cif,-1.8672268,SrFeCuSnO6,3.0,1.2649110640673518
MatterGen-mp20-base,ScNi3Sn2_relaxed.cif,0.00076413155,-0.6850488302340176,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScNi3Sn2_relaxed.cif,-0.42535245,ScNi3Sn2,6.333333333333333,2.592724864350674
MatterGen-mp20-base,Sr2ReN3O_relaxed.cif,0.9989015,-0.5601210083201101,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2ReN3O_relaxed.cif,-1.360364,Sr2ReN3O,2.5,1.880349511584026
MatterGen-mp20-base,Sr2ZnSbO5_relaxed.cif,-2.4683774e-05,-10.510825156127837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2ZnSbO5_relaxed.cif,-2.4285994,Sr2ZnSbO5,2.888888888888889,1.5234788000891208
MatterGen-mp20-base,SrTbO3_relaxed.cif,-0.003172703,-0.276036785247539,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTbO3_relaxed.cif,-3.0205934,SrTbO3,3.2,1.9390719429665317
MatterGen-mp20-base,SmEuIr2_relaxed.cif,-0.0010292344,-0.4458034650062207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmEuIr2_relaxed.cif,-0.54199266,SmEuIr2,8.0,0.0
MatterGen-mp20-base,ScInCoPt_relaxed.cif,-0.0003697127,-8.733865484631024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScInCoPt_relaxed.cif,-0.4976915,ScInCoPt,8.0,0.0
MatterGen-mp20-base,SrW2(Br2O)2_relaxed.cif,0.9981134,-0.2603395905606047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrW2(Br2O)2_relaxed.cif,-1.3835436,SrW2(Br2O)2,2.3333333333333335,0.816496580927726
MatterGen-mp20-base,Sm2Tl6Pd_relaxed.cif,-9.983778e-05,-0.0126307740124364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Tl6Pd_relaxed.cif,-0.31731185,Sm2Tl6Pd,7.111111111111111,4.724509250104289
MatterGen-mp20-base,Sm9InGe8_relaxed.cif,9.550899e-05,-0.2920342596908957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm9InGe8_relaxed.cif,-0.78103673,Sm9InGe8,5.944444444444445,1.8096108305447034
MatterGen-mp20-base,Si5NiMo6Pd7_relaxed.cif,0.00026379526,-0.0463051934432129,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si5NiMo6Pd7_relaxed.cif,-0.41720313,Si5NiMo6Pd7,4.947368421052632,2.564405834753649
MatterGen-mp20-base,Sr2LaErPdPtSe3NCl2_relaxed.cif,0.9988295,-0.3957691720316724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LaErPdPtSe3NCl2_relaxed.cif,-1.9389899,Sr2LaErPdPtSe3NCl2,2.3333333333333335,1.7950549357115013
MatterGen-mp20-base,SmGdIr2_relaxed.cif,-0.00035011023,-9.107006606026116e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGdIr2_relaxed.cif,-0.73535335,SmGdIr2,8.0,0.0
MatterGen-mp20-base,ScPd2Ru_relaxed.cif,0.00027206913,-3.620119580332781,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScPd2Ru_relaxed.cif,-0.59147334,ScPd2Ru,8.0,0.0
MatterGen-mp20-base,Sr2GeAu2_relaxed.cif,8.7525696e-05,-1.9391164545700648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2GeAu2_relaxed.cif,-0.7234107,Sr2GeAu2,4.0,1.6733200530681511
MatterGen-mp20-base,Sr5As3F_relaxed.cif,0.998757,-6.978338073783793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5As3F_relaxed.cif,-1.6726036,Sr5As3F,3.9444444444444446,2.094230758330085
MatterGen-mp20-base,SmZn3_relaxed.cif,-0.0018606931,-6.135175147210893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmZn3_relaxed.cif,-0.3009191,SmZn3,8.0,0.0
MatterGen-mp20-base,SmGdRh2_relaxed.cif,-0.0013437644,-6.747179598646896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGdRh2_relaxed.cif,-0.78774893,SmGdRh2,8.0,0.0
MatterGen-mp20-base,Sr3CuSn3_relaxed.cif,-0.00040174648,-1.145227185298609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3CuSn3_relaxed.cif,-0.57343686,Sr3CuSn3,4.714285714285714,3.614031611621005
MatterGen-mp20-base,SrCa(FeO3)2_relaxed.cif,-0.0013648048,-3.0399788826090544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa(FeO3)2_relaxed.cif,-2.2548263,SrCa(FeO3)2,4.0,2.5298221281347035
MatterGen-mp20-base,Sn4Rh5_relaxed.cif,0.00010741502,-6.837742880443708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn4Rh5_relaxed.cif,-0.3906579,Sn4Rh5,7.333333333333333,1.0540925533894598
MatterGen-mp20-base,Sr5Eu2Sn(BiAu2)4_relaxed.cif,0.00025489554,-0.0141044227920629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5Eu2Sn(BiAu2)4_relaxed.cif,-0.74492896,Sr5Eu2Sn(BiAu2)4,5.1,1.972308292331602
MatterGen-mp20-base,Sm5Ge9Pt2_relaxed.cif,-0.00029586256,-0.032510936415026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm5Ge9Pt2_relaxed.cif,-0.760599,Sm5Ge9Pt2,5.1875,2.214123697989794
MatterGen-mp20-base,Sm2Si4Ru3C_relaxed.cif,-0.00025021657,-0.0696605967624013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Si4Ru3C_relaxed.cif,-0.74049485,Sm2Si4Ru3C,3.3,2.0999999999999996
MatterGen-mp20-base,SrAg2Cl7_relaxed.cif,0.00519827,-0.1049068822121373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrAg2Cl7_relaxed.cif,-1.365001,SrAg2Cl7,2.5,1.857417562100671
MatterGen-mp20-base,SrTiB4O9_relaxed.cif,1.0005482,-0.9212994600351456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTiB4O9_relaxed.cif,-3.091858,SrTiB4O9,2.2666666666666666,1.4817407180595243
MatterGen-mp20-base,SrYbMg2_relaxed.cif,-0.00029279664,-7.218422274310353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrYbMg2_relaxed.cif,-0.011626884,SrYbMg2,8.0,0.0
MatterGen-mp20-base,Sm2Cu4SnGe2_relaxed.cif,-0.00014849007,-0.0050554844244874,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Cu4SnGe2_relaxed.cif,-0.48914084,Sm2Cu4SnGe2,5.777777777777778,4.0215469046341905
MatterGen-mp20-base,SiP3_relaxed.cif,0.43483114,-0.4909817420192056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiP3_relaxed.cif,0.29057783,SiP3,3.0,0.408248290463863
MatterGen-mp20-base,SnTe3Pb_relaxed.cif,0.99917483,-1.3205930880967116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnTe3Pb_relaxed.cif,-0.3741538,SnTe3Pb,5.6,0.4898979485566356
MatterGen-mp20-base,SmYAl2GaSi6Pt_relaxed.cif,-0.00022350997,-0.2226818579478784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmYAl2GaSi6Pt_relaxed.cif,-0.49003047,SmYAl2GaSi6Pt,5.25,2.277608394786075
MatterGen-mp20-base,Sn4Pt_relaxed.cif,0.00044499338,-0.9463194827671444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn4Pt_relaxed.cif,-0.30036706,Sn4Pt,2.4,1.8547236990991407
MatterGen-mp20-base,ScGaCoO5_relaxed.cif,0.0011385456,-0.1750593748903406,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScGaCoO5_relaxed.cif,-2.268621,ScGaCoO5,3.25,1.299038105676658
MatterGen-mp20-base,Sr2SnO3_relaxed.cif,0.00016877428,-3.4269444815219456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2SnO3_relaxed.cif,-2.4423902,Sr2SnO3,2.5,1.5
MatterGen-mp20-base,ScMn8Ge9_relaxed.cif,-0.0017134398,-1.0467078768053005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScMn8Ge9_relaxed.cif,-0.15058869,ScMn8Ge9,6.666666666666667,2.449489742783178
MatterGen-mp20-base,Sr3In3Pb_relaxed.cif,0.00012671202,-0.5447298491750557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3In3Pb_relaxed.cif,-0.46240497,Sr3In3Pb,6.428571428571429,1.049781318335648
MatterGen-mp20-base,SmTl3_relaxed.cif,-0.00019934773,-5.0342290030380665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmTl3_relaxed.cif,-0.24994263,SmTl3,12.0,0.0
MatterGen-mp20-base,SrSbPt_relaxed.cif,-0.0006977916,-6.036918625597455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSbPt_relaxed.cif,-1.0375773,SrSbPt,6.0,4.242640687119285
MatterGen-mp20-base,SmSiPt2_relaxed.cif,-0.0003940761,-0.0303513493586382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmSiPt2_relaxed.cif,-1.1331632,SmSiPt2,4.5,3.905124837953327
MatterGen-mp20-base,SrCd2Bi3O8_relaxed.cif,0.99771285,-3.0810836568834445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCd2Bi3O8_relaxed.cif,-1.7886331,SrCd2Bi3O8,3.2857142857142856,1.2205719636167902
MatterGen-mp20-base,SrCr2O7_relaxed.cif,0.9975108,-0.9309438043050196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCr2O7_relaxed.cif,-2.1517403,SrCr2O7,2.2,1.7204650534085253
MatterGen-mp20-base,SrSiAu3_relaxed.cif,0.0020322688,-0.0536348951902399,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSiAu3_relaxed.cif,-0.55030775,SrSiAu3,5.2,5.5641710972974225
MatterGen-mp20-base,Sm5As5Pd8_relaxed.cif,-8.174032e-05,-0.0283657786153862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm5As5Pd8_relaxed.cif,-0.9883115,Sm5As5Pd8,4.277777777777778,2.5561593489616317
MatterGen-mp20-base,Sm2Cu5Sb_relaxed.cif,0.00028392673,-0.6237453020208222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Cu5Sb_relaxed.cif,-0.38765824,Sm2Cu5Sb,3.875,2.1469455046647083
MatterGen-mp20-base,Sm2CoGe4_relaxed.cif,-0.00062236935,-9.392664773442633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2CoGe4_relaxed.cif,-0.6681818,Sm2CoGe4,4.857142857142857,2.356060357495806
MatterGen-mp20-base,SrDy(BiO)2_relaxed.cif,-0.0018748902,-0.5083742690782536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrDy(BiO)2_relaxed.cif,-2.3252351,SrDy(BiO)2,4.0,0.0
MatterGen-mp20-base,SrTiCu5AuO12_relaxed.cif,0.0018023252,-1.3666837484711333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTiCu5AuO12_relaxed.cif,-1.455274,SrTiCu5AuO12,3.1,1.0908712114635715
MatterGen-mp20-base,Sn2H5_relaxed.cif,0.9975306,-0.0346820693094145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2H5_relaxed.cif,0.07586014,Sn2H5,2.5714285714285716,1.498298354528788
MatterGen-mp20-base,SmSn2Ge2Pt7_relaxed.cif,0.0007055886,-0.0290853714392817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmSn2Ge2Pt7_relaxed.cif,-0.60862017,SmSn2Ge2Pt7,5.25,2.384848003542364
MatterGen-mp20-base,SrLa3O6_relaxed.cif,0.9982506,-2.417038340177531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa3O6_relaxed.cif,-3.5727031,SrLa3O6,4.4,1.1135528725660042
MatterGen-mp20-base,SrYbHg2_relaxed.cif,-0.0006533414,-5.994970977350929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrYbHg2_relaxed.cif,-0.59890085,SrYbHg2,8.0,0.0
MatterGen-mp20-base,SiOs2_relaxed.cif,-0.0016567409,-0.6485825059813575,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiOs2_relaxed.cif,-0.1612642,SiOs2,7.333333333333333,2.8674417556808756
MatterGen-mp20-base,SmAl2ZnSi_relaxed.cif,-0.0008447543,-5.793954901647367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmAl2ZnSi_relaxed.cif,-0.43213582,SmAl2ZnSi,6.0,3.03315017762062
MatterGen-mp20-base,Sm2GaRu_relaxed.cif,-0.0012108013,-0.4318919978742465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2GaRu_relaxed.cif,-0.47365537,Sm2GaRu,4.5,2.5
MatterGen-mp20-base,SrNbVSn2As5_relaxed.cif,0.00026974455,-1.0792403995217017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrNbVSn2As5_relaxed.cif,-0.47258997,SrNbVSn2As5,5.0,1.4832396974191326
MatterGen-mp20-base,Si3Mo4P3W2_relaxed.cif,0.00029706955,-2.6080219725546057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si3Mo4P3W2_relaxed.cif,-0.24452758,Si3Mo4P3W2,6.5,1.4433756729740645
MatterGen-mp20-base,Sn4(PO4)3_relaxed.cif,0.99989605,-0.3602122519564935,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn4(PO4)3_relaxed.cif,-2.3010304,Sn4(PO4)3,2.0,1.4142135623730951
MatterGen-mp20-base,Sr2Bi3O5_relaxed.cif,0.99853253,-0.2474507905703649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Bi3O5_relaxed.cif,-1.9728421,Sr2Bi3O5,2.4,1.5620499351813308
MatterGen-mp20-base,Sc3V3B5Ir9_relaxed.cif,-0.00016835332,-1.767767723168241,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc3V3B5Ir9_relaxed.cif,-0.70457697,Sc3V3B5Ir9,5.4,2.9899832775452104
MatterGen-mp20-base,Sr2Sm2(SCl)3_relaxed.cif,0.9993156,-0.1035914976021944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Sm2(SCl)3_relaxed.cif,-2.5888095,Sr2Sm2(SCl)3,4.3,1.3453624047073711
MatterGen-mp20-base,Sr6MgGa2Si4As3_relaxed.cif,-0.00026560575,-1.85262799743721,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr6MgGa2Si4As3_relaxed.cif,-0.6674577,Sr6MgGa2Si4As3,4.9375,3.325446398605757
MatterGen-mp20-base,SrNd3Cu2S3O_relaxed.cif,1.000296,-0.0746173737248014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrNd3Cu2S3O_relaxed.cif,-1.9958562,SrNd3Cu2S3O,2.8,1.8867962264113207
MatterGen-mp20-base,Sr2CdAg_relaxed.cif,-0.002190508,-6.634360414148009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CdAg_relaxed.cif,-0.2693156,Sr2CdAg,8.0,0.0
MatterGen-mp20-base,Sr2Tl7_relaxed.cif,-0.0009659156,-0.3775377917502316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Tl7_relaxed.cif,-0.21186718,Sr2Tl7,6.444444444444445,5.123174170399335
MatterGen-mp20-base,SrCe4CoO9_relaxed.cif,0.9989401,-0.4029138446913161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCe4CoO9_relaxed.cif,-3.4313295,SrCe4CoO9,3.4,1.4047538337136984
MatterGen-mp20-base,SrNd3Se7_relaxed.cif,0.9993235,-0.1229871029419158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrNd3Se7_relaxed.cif,-1.9471079,SrNd3Se7,4.090909090909091,2.0650575802910085
MatterGen-mp20-base,SmGe5_relaxed.cif,-0.00067581236,-1.4797462916744066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGe5_relaxed.cif,-0.24181488,SmGe5,4.666666666666667,5.185449728701348
MatterGen-mp20-base,Sr3Cu4O7_relaxed.cif,0.0002606809,-0.2336138951545081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Cu4O7_relaxed.cif,-1.915252,Sr3Cu4O7,2.642857142857143,1.287696884094282
MatterGen-mp20-base,Sr2LiIr_relaxed.cif,-0.0019313581,-8.69972511918943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LiIr_relaxed.cif,-0.015599504,Sr2LiIr,8.0,0.0
MatterGen-mp20-base,Sr4InRh_relaxed.cif,-0.0011977181,-0.5596840123997454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4InRh_relaxed.cif,-0.24858081,Sr4InRh,4.666666666666667,1.7950549357115013
MatterGen-mp20-base,Sr2ZnTeO6_relaxed.cif,0.9970238,-3.113068171647348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2ZnTeO6_relaxed.cif,-2.3633292,Sr2ZnTeO6,2.7,1.676305461424021
MatterGen-mp20-base,Sr4Ca(Ni2N)5_relaxed.cif,-0.00015018508,-1.905198214474585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Ca(Ni2N)5_relaxed.cif,-0.5183693,Sr4Ca(Ni2N)5,2.55,1.6874537030686203
MatterGen-mp20-base,SmSb3_relaxed.cif,-0.0016042627,-0.1969280548171543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmSb3_relaxed.cif,-0.6851002,SmSb3,7.0,0.7071067811865476
MatterGen-mp20-base,SmTmC5_relaxed.cif,0.00047887862,-0.1773630247680515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmTmC5_relaxed.cif,-0.25621396,SmTmC5,3.7142857142857144,2.762725657973388
MatterGen-mp20-base,SrPrMnCuO6_relaxed.cif,-0.0016139001,-4.2990370128528586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrPrMnCuO6_relaxed.cif,-2.4478948,SrPrMnCuO6,4.0,2.5298221281347035
MatterGen-mp20-base,Sm3Ge4_relaxed.cif,-0.00063908845,-7.586251035964666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Ge4_relaxed.cif,-0.8093821,Sm3Ge4,4.571428571428571,2.4411439272335804
MatterGen-mp20-base,ScGaRh2_relaxed.cif,-0.00086366385,-1.0327519661576493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScGaRh2_relaxed.cif,-0.9189025,ScGaRh2,8.0,0.0
MatterGen-mp20-base,ScBe6_relaxed.cif,-0.0025745928,-2.87964882666562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScBe6_relaxed.cif,-0.16156231,ScBe6,8.0,2.390457218668787
MatterGen-mp20-base,SmBrCl2O_relaxed.cif,0.9962729,-0.9441173470899726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmBrCl2O_relaxed.cif,-2.305772,SmBrCl2O,1.6,0.4898979485566356
MatterGen-mp20-base,Sr3Pd4O9_relaxed.cif,-0.00089354813,-3.240939525491777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Pd4O9_relaxed.cif,-1.7600123,Sr3Pd4O9,3.4375,1.4986973510352248
MatterGen-mp20-base,SmAl2CuNi_relaxed.cif,-3.2246113e-05,-0.0216633935963578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmAl2CuNi_relaxed.cif,-0.51172006,SmAl2CuNi,6.8,4.621688003316537
MatterGen-mp20-base,Sr3Br2Cl5_relaxed.cif,1.0006089,-3.298798575744348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Br2Cl5_relaxed.cif,-2.6412508,Sr3Br2Cl5,4.3,1.5524174696260025
MatterGen-mp20-base,Sc3Si4Pd5_relaxed.cif,0.00025185943,-0.0604787034078827,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc3Si4Pd5_relaxed.cif,-0.93719316,Sc3Si4Pd5,6.5,2.533114025595111
MatterGen-mp20-base,Sr5Ce3Bi5O7_relaxed.cif,0.9982679,-0.0227230527824489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5Ce3Bi5O7_relaxed.cif,-2.3450098,Sr5Ce3Bi5O7,2.55,0.9733961166965891
MatterGen-mp20-base,Sm2CdNi3_relaxed.cif,-0.00074181333,-1.6125244376780887,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2CdNi3_relaxed.cif,-0.34195036,Sm2CdNi3,5.0,2.8284271247461903
MatterGen-mp20-base,SmGdTl2_relaxed.cif,-0.0008004382,-8.321409863911328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGdTl2_relaxed.cif,-0.37676942,SmGdTl2,8.0,0.0
MatterGen-mp20-base,Sr4PdI2N3_relaxed.cif,0.00578022,-0.1144651975799537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4PdI2N3_relaxed.cif,-1.1376228,Sr4PdI2N3,2.9,1.374772708486752
MatterGen-mp20-base,SrTm2SnO6_relaxed.cif,1.0044289,-0.0808781023763834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTm2SnO6_relaxed.cif,-3.3647752,SrTm2SnO6,3.6,1.7435595774162693
MatterGen-mp20-base,Sn2SbAs2Au_relaxed.cif,0.0012168624,-0.6834455958902519,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2SbAs2Au_relaxed.cif,-0.09467017,Sn2SbAs2Au,6.0,0.0
MatterGen-mp20-base,Sm2MoH2C3_relaxed.cif,0.00044847652,-2.7035253891450304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2MoH2C3_relaxed.cif,-0.34380382,Sm2MoH2C3,3.0,1.8708286933869707
MatterGen-mp20-base,SnRh2W_relaxed.cif,0.00057535246,-2.085121437410707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnRh2W_relaxed.cif,-0.20508459,SnRh2W,12.0,0.0
MatterGen-mp20-base,Sn2Pd6S_relaxed.cif,-0.00046052784,-0.3368333722053069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2Pd6S_relaxed.cif,-0.49940848,Sn2Pd6S,5.444444444444445,3.303570832737446
MatterGen-mp20-base,Sr2Bi2Pb_relaxed.cif,0.00036206096,-0.2179099470473548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Bi2Pb_relaxed.cif,-0.6975986,Sr2Bi2Pb,5.4,1.6852299546352716
MatterGen-mp20-base,Sc4Br3O5_relaxed.cif,1.0027835,-4.79160182393349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4Br3O5_relaxed.cif,-3.19406,Sc4Br3O5,3.0833333333333335,1.0374916331657276
MatterGen-mp20-base,SrV(SeO4)2_relaxed.cif,0.9999442,-1.00458772835702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrV(SeO4)2_relaxed.cif,-1.9661369,SrV(SeO4)2,2.0,1.2909944487358056
MatterGen-mp20-base,SrBi_relaxed.cif,0.0012554005,-6.372092734868358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBi_relaxed.cif,-0.8551295,SrBi,6.875,1.2686114456365274
MatterGen-mp20-base,Sr3Pb3O8_relaxed.cif,0.99796224,-0.6231591937292391,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Pb3O8_relaxed.cif,-2.2217638,Sr3Pb3O8,3.2857142857142856,1.7083229633001997
MatterGen-mp20-base,ScZnCd2_relaxed.cif,-0.0015846491,-1.0453843920808716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScZnCd2_relaxed.cif,-0.21875706,ScZnCd2,8.0,0.0
MatterGen-mp20-base,Sr2(InGa)3_relaxed.cif,-0.0002540946,-0.0251258434370624,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2(InGa)3_relaxed.cif,-0.42590028,Sr2(InGa)3,4.25,1.6393596310755
MatterGen-mp20-base,SrCdO2_relaxed.cif,0.9998902,6.577883062589688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCdO2_relaxed.cif,-2.220002,SrCdO2,6.0,0.0
MatterGen-mp20-base,Si10Mo7Ru3_relaxed.cif,0.00033131242,-1.3654554381362092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si10Mo7Ru3_relaxed.cif,-0.48157617,Si10Mo7Ru3,7.05,0.9205976319760985
MatterGen-mp20-base,Sr2Ta3O7_relaxed.cif,0.0033915415,-1.0946390423002816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ta3O7_relaxed.cif,-2.9453108,Sr2Ta3O7,3.0833333333333335,1.552328000849763
MatterGen-mp20-base,SrLaGdS3_relaxed.cif,-0.00070596486,-1.3885547140677052e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLaGdS3_relaxed.cif,-2.3839192,SrLaGdS3,6.0,0.0
MatterGen-mp20-base,Sr2LaCeMg2(In4Pb)2_relaxed.cif,-0.000473395,-0.9365999008576096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LaCeMg2(In4Pb)2_relaxed.cif,-0.35742006,Sr2LaCeMg2(In4Pb)2,5.75,2.680951323690902
MatterGen-mp20-base,Ta2Co3Si7_relaxed.cif,0.00049118325,-0.099934675353608,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2Co3Si7_relaxed.cif,-0.49079493,Ta2Co3Si7,5.75,3.085584763595603
MatterGen-mp20-base,SrMnGeO7_relaxed.cif,-0.0012879707,-0.0950049644822442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrMnGeO7_relaxed.cif,-1.4851462,SrMnGeO7,3.6,1.854723699099141
MatterGen-mp20-base,Sr3Ga7_relaxed.cif,-0.0010234006,-0.023243676435542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Ga7_relaxed.cif,-0.47601062,Sr3Ga7,6.0,3.7682887362833544
MatterGen-mp20-base,Sr7AlO8_relaxed.cif,0.99968505,-0.0451906050630957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr7AlO8_relaxed.cif,-3.0599546,Sr7AlO8,3.9375,1.8529958850466992
MatterGen-mp20-base,Sr6LuBiO12_relaxed.cif,0.97812104,-0.0228940710693242,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr6LuBiO12_relaxed.cif,-2.5698261,Sr6LuBiO12,3.15,2.1742814905158903
MatterGen-mp20-base,ScGaCo_relaxed.cif,9.4391406e-05,-1.9827201504924168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScGaCo_relaxed.cif,-0.51745653,ScGaCo,6.666666666666667,5.185449728701348
MatterGen-mp20-base,ScTlTe_relaxed.cif,-0.001166936,-0.0867547505836248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScTlTe_relaxed.cif,-0.92221284,ScTlTe,5.5,1.118033988749895
MatterGen-mp20-base,SmNbAl5Fe3Ge2_relaxed.cif,0.00082212687,-1.2992844394800138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmNbAl5Fe3Ge2_relaxed.cif,-0.4023521,SmNbAl5Fe3Ge2,5.833333333333333,2.3746344747958346
MatterGen-mp20-base,Sr3W3O14_relaxed.cif,0.99892986,-0.777211840125008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3W3O14_relaxed.cif,-2.3653383,Sr3W3O14,2.25,2.021756661915573
MatterGen-mp20-base,Sr2Si3Au_relaxed.cif,0.00011562556,-2.7302432365377857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Si3Au_relaxed.cif,-0.5668124,Sr2Si3Au,6.0,4.242640687119285
MatterGen-mp20-base,SmDyHo3Mn3Al4_relaxed.cif,-0.001208432,-1.0459611733870946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmDyHo3Mn3Al4_relaxed.cif,-0.23035179,SmDyHo3Mn3Al4,5.75,3.960744879438715
MatterGen-mp20-base,Sr3CoO3_relaxed.cif,-0.0016259067,3.4745706346555786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3CoO3_relaxed.cif,-2.350491,Sr3CoO3,3.7142857142857144,2.1189138534559038
MatterGen-mp20-base,Sr2OsO6_relaxed.cif,0.0015471987,-1.0536264550591312,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2OsO6_relaxed.cif,-2.3762188,Sr2OsO6,2.4444444444444446,2.060804110110156
MatterGen-mp20-base,Ta2Mn7Nb2Fe_relaxed.cif,-0.00015173107,-1.0338360675742457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2Mn7Nb2Fe_relaxed.cif,-0.132871,Ta2Mn7Nb2Fe,6.666666666666667,1.247219128924647
MatterGen-mp20-base,Sn2Pd7Pt3_relaxed.cif,-0.00018494949,-5.07667851573009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2Pd7Pt3_relaxed.cif,-0.34828663,Sn2Pd7Pt3,12.0,0.0
MatterGen-mp20-base,Sr2Si_relaxed.cif,-0.00048375875,-1.0041138347673697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Si_relaxed.cif,-0.34352916,Sr2Si,2.8333333333333335,1.3437096247164249
MatterGen-mp20-base,ScSbRu2_relaxed.cif,-0.00058171526,-1.3866049643752748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScSbRu2_relaxed.cif,-0.57407016,ScSbRu2,8.0,0.0
MatterGen-mp20-base,Sr2Sm(CuO2)3_relaxed.cif,-0.0021335818,-1.27305027401518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Sm(CuO2)3_relaxed.cif,-2.2339716,Sr2Sm(CuO2)3,4.0,2.449489742783178
MatterGen-mp20-base,SrCdGeP3_relaxed.cif,0.9994867,-0.2314104491665209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCdGeP3_relaxed.cif,-0.40610677,SrCdGeP3,3.0,1.5275252316519468
MatterGen-mp20-base,Sr2Ca2FeCu3(HO4)2_relaxed.cif,0.9996351,-0.3920235018449174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ca2FeCu3(HO4)2_relaxed.cif,-2.0730608,Sr2Ca2FeCu3(HO4)2,2.111111111111111,1.3698697784375504
MatterGen-mp20-base,Sr2Hg_relaxed.cif,0.00012836978,-8.44923246297965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Hg_relaxed.cif,-0.40038967,Sr2Hg,5.0,0.816496580927726
MatterGen-mp20-base,SmCuTe3As_relaxed.cif,0.9989058,-0.9223091723133708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmCuTe3As_relaxed.cif,-0.76907635,SmCuTe3As,4.166666666666667,1.6749792701868151
MatterGen-mp20-base,Sm2GaCuGe2_relaxed.cif,-0.00075404346,-0.0491796176155619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2GaCuGe2_relaxed.cif,-0.687549,Sm2GaCuGe2,6.0,4.242640687119285
MatterGen-mp20-base,Sr2CaCu3Pb2SeO7_relaxed.cif,0.36833364,-0.8749705118946369,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CaCu3Pb2SeO7_relaxed.cif,-1.8386897,Sr2CaCu3Pb2SeO7,2.8125,1.4238482187368147
MatterGen-mp20-base,Sr7Sn7Au2_relaxed.cif,0.00010635704,-0.7504005330356448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr7Sn7Au2_relaxed.cif,-0.6479603,Sr7Sn7Au2,4.4375,2.207055447876197
MatterGen-mp20-base,SmTaMn10_relaxed.cif,-0.0017618947,-8.643126263693223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmTaMn10_relaxed.cif,-0.062363632,SmTaMn10,6.666666666666667,1.247219128924647
MatterGen-mp20-base,SrLiPr3N5_relaxed.cif,1.0000739,-0.0338486739300051,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLiPr3N5_relaxed.cif,-1.2356355,SrLiPr3N5,4.1,1.3
MatterGen-mp20-base,SrFeSnC_relaxed.cif,-0.00047467276,-1.0689252479399917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrFeSnC_relaxed.cif,0.114364386,SrFeSnC,2.5,0.5
MatterGen-mp20-base,SrNb2O8_relaxed.cif,0.9993348,-0.3983024699856989,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrNb2O8_relaxed.cif,-2.2666204,SrNb2O8,2.0,1.4770978917519928
MatterGen-mp20-base,Sr3B2N5_relaxed.cif,1.0006697,-0.7451942848971913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3B2N5_relaxed.cif,-1.1783152,Sr3B2N5,2.7,1.9000000000000001
MatterGen-mp20-base,SnSb4Te7Ru_relaxed.cif,1.0037316,-0.6524556706999498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnSb4Te7Ru_relaxed.cif,-0.37361985,SnSb4Te7Ru,3.3076923076923075,1.6817854699288803
MatterGen-mp20-base,Sc4I5N_relaxed.cif,-0.0015178025,-0.177392145498974,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4I5N_relaxed.cif,-1.4705036,Sc4I5N,2.4,0.9165151389911681
MatterGen-mp20-base,SrGd2Co2Si2BO12_relaxed.cif,1.0009282,-3.308779281100644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGd2Co2Si2BO12_relaxed.cif,-3.01852,SrGd2Co2Si2BO12,2.65,2.080264406271472
MatterGen-mp20-base,SrLaAl2O6_relaxed.cif,0.99679816,-0.3598546799416421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLaAl2O6_relaxed.cif,-3.40037,SrLaAl2O6,4.8,3.919183588453085
MatterGen-mp20-base,Ta2Nb2B7_relaxed.cif,0.00089309737,-4.370928158560154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2Nb2B7_relaxed.cif,-0.72756267,Ta2Nb2B7,5.0,3.668043818514912
MatterGen-mp20-base,Sr2Ca3AgTe3O10F_relaxed.cif,1.000677,-0.1045629583505448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ca3AgTe3O10F_relaxed.cif,-2.4864113,Sr2Ca3AgTe3O10F,2.65,1.7399712641305314
MatterGen-mp20-base,SmHoTl2_relaxed.cif,-0.00064422935,-3.4351296716809066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmHoTl2_relaxed.cif,-0.3360265,SmHoTl2,8.0,0.0
MatterGen-mp20-base,Sm3TiH8_relaxed.cif,-0.0012743957,-3.855664112697265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3TiH8_relaxed.cif,-0.69519186,Sm3TiH8,4.5,2.8722813232690143
MatterGen-mp20-base,Sm2GdFe3Sb3I_relaxed.cif,-0.0002873838,-0.0688927432993596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2GdFe3Sb3I_relaxed.cif,-0.49026844,Sm2GdFe3Sb3I,3.9,2.4269322199023193
MatterGen-mp20-base,SrLa2NdS4_relaxed.cif,-0.0011973716,-9.630072376821617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa2NdS4_relaxed.cif,-2.368834,SrLa2NdS4,6.0,0.0
MatterGen-mp20-base,SrHO_relaxed.cif,0.9997033,-1.9844745343767487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrHO_relaxed.cif,-1.8666639,SrHO,1.0,0.0
MatterGen-mp20-base,SrMn2O5_relaxed.cif,-0.0027517602,-1.271203415170885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrMn2O5_relaxed.cif,-2.1777477,SrMn2O5,4.0,2.179449471770337
MatterGen-mp20-base,ScNiBiRu_relaxed.cif,0.0006602071,-1.7418150951393103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScNiBiRu_relaxed.cif,-0.2702278,ScNiBiRu,8.0,0.0
MatterGen-mp20-base,ScAu3O8_relaxed.cif,0.99880576,-1.649241824132381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScAu3O8_relaxed.cif,-1.040506,ScAu3O8,4.0,1.4142135623730951
MatterGen-mp20-base,SnPd2_relaxed.cif,0.00037120283,-0.0312914490286791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnPd2_relaxed.cif,-0.50108767,SnPd2,9.666666666666666,1.8856180831641267
MatterGen-mp20-base,SrLaCrTe2O3_relaxed.cif,-1.8455088e-05,-7.9362883656240655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLaCrTe2O3_relaxed.cif,-2.3053632,SrLaCrTe2O3,2.625,1.4086784586980805
MatterGen-mp20-base,SrSn2O3_relaxed.cif,0.0005855076,-1.3252987392801114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSn2O3_relaxed.cif,-2.059361,SrSn2O3,2.8333333333333335,1.9507833184532706
MatterGen-mp20-base,Sr3NdF8_relaxed.cif,0.005933959,-3.1974359384445856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3NdF8_relaxed.cif,-4.225112,Sr3NdF8,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Sc4Co(NiSn2)2_relaxed.cif,0.00022043288,-0.0670624204357141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4Co(NiSn2)2_relaxed.cif,-0.6332664,Sc4Co(NiSn2)2,4.909090909090909,2.4291616756158882
MatterGen-mp20-base,Sr2NO_relaxed.cif,0.00023718178,-7.505147755991806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2NO_relaxed.cif,-1.8499633,Sr2NO,6.0,0.0
MatterGen-mp20-base,Sm2Ga5Co_relaxed.cif,-0.00034359843,-0.0161074315563921,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Ga5Co_relaxed.cif,-0.559093,Sm2Ga5Co,6.25,4.575751304430781
MatterGen-mp20-base,Sr3La2Co2NO4_relaxed.cif,0.00044495612,-3.0415856040787363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3La2Co2NO4_relaxed.cif,-2.0620918,Sr3La2Co2NO4,2.75,1.479019945774904
MatterGen-mp20-base,Sr3SmTaInClO7_relaxed.cif,0.9993113,-2.146431849203916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3SmTaInClO7_relaxed.cif,-2.996824,Sr3SmTaInClO7,3.5,1.1801936887041646
MatterGen-mp20-base,Sc4(BIr)7_relaxed.cif,0.0001725331,-0.0329802519020449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4(BIr)7_relaxed.cif,-0.7997,Sc4(BIr)7,3.7222222222222223,1.6263645742560497
MatterGen-mp20-base,Sr2PdF8_relaxed.cif,1.0006593,-1.6540150809014076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2PdF8_relaxed.cif,-2.9281185,Sr2PdF8,3.272727272727273,2.135880022631042
MatterGen-mp20-base,SrEuRh2_relaxed.cif,-0.0026559234,-0.388530759660193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEuRh2_relaxed.cif,-0.29307857,SrEuRh2,8.0,0.0
MatterGen-mp20-base,Sr2MgSi3O10_relaxed.cif,1.0005355,-0.5724250209163034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2MgSi3O10_relaxed.cif,-3.0460536,Sr2MgSi3O10,2.5,1.8027756377319946
MatterGen-mp20-base,SnH10C_relaxed.cif,1.0008383,-0.2925556244933949,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnH10C_relaxed.cif,-0.17848998,SnH10C,1.3333333333333333,0.8498365855987975
MatterGen-mp20-base,Sr2FeCu(ReO6)2_relaxed.cif,0.0011590123,-0.1738722604582076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2FeCu(ReO6)2_relaxed.cif,-2.2078109,Sr2FeCu(ReO6)2,2.6666666666666665,2.0816659994661326
MatterGen-mp20-base,SeO3F4_relaxed.cif,1.0016923,-3.542588214487852,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SeO3F4_relaxed.cif,-1.2315066,SeO3F4,1.375,0.9921567416492215
MatterGen-mp20-base,Sr3Zn3SiP5_relaxed.cif,1.0005223,-0.0278969492879523,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Zn3SiP5_relaxed.cif,-0.7393311,Sr3Zn3SiP5,3.1666666666666665,1.404358295529393
MatterGen-mp20-base,Sr2Eu3P2O5_relaxed.cif,-0.0020611957,-2.460029757597264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Eu3P2O5_relaxed.cif,-2.5875564,Sr2Eu3P2O5,2.6666666666666665,1.247219128924647
MatterGen-mp20-base,ScSi2O7_relaxed.cif,1.0026138,-0.4759232438661917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScSi2O7_relaxed.cif,-2.5194721,ScSi2O7,2.0,1.3416407864998738
MatterGen-mp20-base,SrAg3_relaxed.cif,-0.0007059723,-1.2719146967541266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrAg3_relaxed.cif,-0.2319493,SrAg3,12.0,0.0
MatterGen-mp20-base,SrRh4_relaxed.cif,-0.0028360821,-1.388800843662845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrRh4_relaxed.cif,-0.09775873,SrRh4,7.0,3.521363372331802
MatterGen-mp20-base,SrLi2GaGe_relaxed.cif,3.3918768e-05,-1.186170994047005,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLi2GaGe_relaxed.cif,-0.45485765,SrLi2GaGe,7.2,4.48998886412873
MatterGen-mp20-base,Sr2Pr(BO3)2_relaxed.cif,1.0011123,-7.017303347172092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Pr(BO3)2_relaxed.cif,-3.3052323,Sr2Pr(BO3)2,2.6363636363636362,1.8719327529067271
MatterGen-mp20-base,Ta2Ni9GeB5_relaxed.cif,-0.0008106828,-1.4802247577090364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2Ni9GeB5_relaxed.cif,-0.37460864,Ta2Ni9GeB5,5.411764705882353,5.145630053795068
MatterGen-mp20-base,Sr5CoO6_relaxed.cif,0.9982083,-1.0011147679100558,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5CoO6_relaxed.cif,-2.7831674,Sr5CoO6,3.6666666666666665,1.8408935028645435
MatterGen-mp20-base,Sc3SiGe2_relaxed.cif,-0.00070716813,-1.0930647295483693,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc3SiGe2_relaxed.cif,-0.7681097,Sc3SiGe2,7.5,1.3844373104863459
MatterGen-mp20-base,ScReO4_relaxed.cif,-0.00057052076,-2.054229552026471e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScReO4_relaxed.cif,-2.8429341,ScReO4,4.0,1.4142135623730951
MatterGen-mp20-base,Sm2Co13C_relaxed.cif,-0.001822859,-1.2031519956356165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Co13C_relaxed.cif,0.002100885,Sm2Co13C,4.75,3.0516389039334255
MatterGen-mp20-base,Sr2As2HPtI2_relaxed.cif,0.0017068423,-0.3736323980236147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2As2HPtI2_relaxed.cif,-1.1191736,Sr2As2HPtI2,2.5,1.3228756555322954
MatterGen-mp20-base,Sr2PrI7_relaxed.cif,1.0007468,-0.0944351257495611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2PrI7_relaxed.cif,-1.6221963,Sr2PrI7,4.0,1.8439088914585775
MatterGen-mp20-base,Sm4Co3(NiP2)3_relaxed.cif,-0.001019638,-1.40795977151909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm4Co3(NiP2)3_relaxed.cif,-1.0199044,Sm4Co3(NiP2)3,4.1875,1.4238482187368147
MatterGen-mp20-base,SrLa(PbO3)2_relaxed.cif,0.99873114,-4.880237020204516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa(PbO3)2_relaxed.cif,-2.4138463,SrLa(PbO3)2,3.2,1.6613247725836149
MatterGen-mp20-base,Sr5CaSn4_relaxed.cif,0.0041481853,-4.0032463171224914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5CaSn4_relaxed.cif,-0.66071355,Sr5CaSn4,6.2,2.0880613017821097
MatterGen-mp20-base,ScAlCu2_relaxed.cif,0.00024450198,-1.2199048442868433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScAlCu2_relaxed.cif,-0.3941871,ScAlCu2,9.5,1.5
MatterGen-mp20-base,Sr3CuSi3_relaxed.cif,-2.252683e-05,-0.1193675453130086,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3CuSi3_relaxed.cif,-0.43052793,Sr3CuSi3,5.0,3.3806170189140663
MatterGen-mp20-base,Sr2LiO_relaxed.cif,1.0146405,-3.571964117896772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LiO_relaxed.cif,-1.4042519,Sr2LiO,6.0,3.6742346141747673
MatterGen-mp20-base,Sm2Ag2Sb3_relaxed.cif,0.0008767247,-0.4635865617787198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Ag2Sb3_relaxed.cif,-0.7237903,Sm2Ag2Sb3,4.285714285714286,1.5779087167410373
MatterGen-mp20-base,Sr4SnO5_relaxed.cif,0.9986206,-0.0284540735219491,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4SnO5_relaxed.cif,-2.7856426,Sr4SnO5,4.2,2.2715633383201097
MatterGen-mp20-base,SnPb3Au2_relaxed.cif,-0.0007071234,-0.0138684464241975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnPb3Au2_relaxed.cif,-0.06415936,SnPb3Au2,4.333333333333333,1.5986105077709065
MatterGen-mp20-base,SiNCl2_relaxed.cif,0.9991783,-0.6966476205026497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiNCl2_relaxed.cif,-0.8234409,SiNCl2,1.5,0.5
MatterGen-mp20-base,Sr3Eu(CuO3)3_relaxed.cif,-0.00090390816,-0.0629021878153511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Eu(CuO3)3_relaxed.cif,-2.1248865,Sr3Eu(CuO3)3,2.6875,1.8275239396516807
MatterGen-mp20-base,ScSiGe3Ir7_relaxed.cif,0.0008638203,-0.0481630887566758,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScSiGe3Ir7_relaxed.cif,-0.44847,ScSiGe3Ir7,5.083333333333333,2.7525240941522906
MatterGen-mp20-base,Sr2In2SbAsSe2_relaxed.cif,0.9998927,-0.0784850203823745,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2In2SbAsSe2_relaxed.cif,-1.1213082,Sr2In2SbAsSe2,3.375,1.5761900266148114
MatterGen-mp20-base,Sr2RhC7_relaxed.cif,0.0011465885,-0.5006840135820856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2RhC7_relaxed.cif,-0.07658013,Sr2RhC7,3.4,2.3748684174075834
MatterGen-mp20-base,Sr2Al_relaxed.cif,-0.0012741797,-8.827629790868107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Al_relaxed.cif,-0.045603216,Sr2Al,3.3333333333333335,1.3743685418725535
MatterGen-mp20-base,ScI2_relaxed.cif,-0.00052721426,-1.6197813869002358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScI2_relaxed.cif,-1.2153351,ScI2,4.0,1.4142135623730951
MatterGen-mp20-base,Sm5Ga3(CoNi)4_relaxed.cif,-0.0017689094,-9.70726535253228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm5Ga3(CoNi)4_relaxed.cif,-0.36613923,Sm5Ga3(CoNi)4,4.25,0.9682458365518543
MatterGen-mp20-base,SrYb5(Zn2Au3)2_relaxed.cif,0.00070820004,-0.0113052151518341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrYb5(Zn2Au3)2_relaxed.cif,-0.74771523,SrYb5(Zn2Au3)2,5.3125,2.61530949411346
MatterGen-mp20-base,SmSe_relaxed.cif,-0.0010898411,-1.123187089106595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmSe_relaxed.cif,-2.0049245,SmSe,6.0,0.0
MatterGen-mp20-base,Sr2IN2_relaxed.cif,1.0013676,-0.2174798494400411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2IN2_relaxed.cif,-1.1612321,Sr2IN2,2.0,2.0
MatterGen-mp20-base,Sm5Dy3Ho2(Co2Sn)2_relaxed.cif,-0.00028638542,-0.0112084688897322,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm5Dy3Ho2(Co2Sn)2_relaxed.cif,-0.3286062,Sm5Dy3Ho2(Co2Sn)2,4.4375,2.235194342780958
MatterGen-mp20-base,Sr2Au3_relaxed.cif,-0.0008851215,-6.862422826273146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Au3_relaxed.cif,-0.8043393,Sr2Au3,4.8,2.638181191654584
MatterGen-mp20-base,SmGa7Au_relaxed.cif,-1.5143305e-05,-0.1559016396256893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGa7Au_relaxed.cif,-0.33429563,SmGa7Au,6.111111111111111,3.314763086705844
MatterGen-mp20-base,SmInSeS_relaxed.cif,0.999282,-0.5171037931220105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmInSeS_relaxed.cif,-1.6492711,SmInSeS,5.25,1.299038105676658
MatterGen-mp20-base,ScZnAg2_relaxed.cif,-0.0011096895,-1.0453827050591796e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScZnAg2_relaxed.cif,-0.25733757,ScZnAg2,8.0,0.0
MatterGen-mp20-base,SrReO3_relaxed.cif,-0.0017606467,-4.765078643374643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrReO3_relaxed.cif,-2.5008488,SrReO3,4.8,3.919183588453085
MatterGen-mp20-base,Sm(YSe2)2_relaxed.cif,0.99671173,-8.403535128471993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm(YSe2)2_relaxed.cif,-2.16917,Sm(YSe2)2,5.142857142857143,0.8329931278350428
MatterGen-mp20-base,Si5Rh7_relaxed.cif,0.00050579384,-0.0514326851350727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si5Rh7_relaxed.cif,-0.74398553,Si5Rh7,4.916666666666667,1.2555432644432802
MatterGen-mp20-base,SiAs2I7_relaxed.cif,0.9997797,-0.1193206995478986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiAs2I7_relaxed.cif,-0.4201227,SiAs2I7,2.5,1.118033988749895
MatterGen-mp20-base,Sr3Bi3N2_relaxed.cif,0.00047105923,-0.0880411730610503,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Bi3N2_relaxed.cif,-0.68567705,Sr3Bi3N2,2.125,1.165922381636102
MatterGen-mp20-base,Sr2CaBiO_relaxed.cif,0.9986037,-0.3826144479473319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CaBiO_relaxed.cif,-1.7049005,Sr2CaBiO,3.6,3.3823069050575527
MatterGen-mp20-base,SrLa(CeAu2)2_relaxed.cif,0.0007101856,-0.0085826316069602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa(CeAu2)2_relaxed.cif,-0.7408917,SrLa(CeAu2)2,8.0,1.0
MatterGen-mp20-base,Sr2ZrZnO5_relaxed.cif,0.99949074,-2.69931929925609,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2ZrZnO5_relaxed.cif,-3.104794,Sr2ZrZnO5,3.4444444444444446,1.949992086087138
MatterGen-mp20-base,Sr4Sb3Pd4_relaxed.cif,0.0005889088,-7.807112631762714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Sb3Pd4_relaxed.cif,-0.9401423,Sr4Sb3Pd4,5.2727272727272725,3.620419591225432
MatterGen-mp20-base,SrInAsO_relaxed.cif,0.9974487,-0.1375939195850049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrInAsO_relaxed.cif,-1.6246629,SrInAsO,2.0,1.0
MatterGen-mp20-base,Sr4CuBr4O3_relaxed.cif,0.0007729903,-0.0952914982546851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4CuBr4O3_relaxed.cif,-2.3907692,Sr4CuBr4O3,3.0,1.4719601443879744
MatterGen-mp20-base,Sr3FeCuO7_relaxed.cif,-0.0020791776,-2.302710941717651e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3FeCuO7_relaxed.cif,-2.2411702,Sr3FeCuO7,4.166666666666667,3.362373500305336
MatterGen-mp20-base,SmHoZn2_relaxed.cif,-0.0015202835,-1.2127595305172954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmHoZn2_relaxed.cif,-0.31967402,SmHoZn2,8.0,0.0
MatterGen-mp20-base,Sr4EuO5_relaxed.cif,-0.0020401515,-5.949790356520273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4EuO5_relaxed.cif,-3.0737317,Sr4EuO5,6.0,0.0
MatterGen-mp20-base,Sr3Al6Sn2Au_relaxed.cif,2.7161092e-05,-0.394993649157613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Al6Sn2Au_relaxed.cif,-0.42663702,Sr3Al6Sn2Au,5.333333333333333,4.068851871911234
MatterGen-mp20-base,Sr2ZnP2_relaxed.cif,0.0046895444,-0.0680350814424869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2ZnP2_relaxed.cif,-0.9414058,Sr2ZnP2,3.8,1.16619037896906
MatterGen-mp20-base,SrInAu3O5_relaxed.cif,0.00041081756,-0.6534883213569416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrInAu3O5_relaxed.cif,-1.4879559,SrInAu3O5,2.5,0.9219544457292888
MatterGen-mp20-base,Sm2TeS2_relaxed.cif,0.999454,-9.054568084657548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2TeS2_relaxed.cif,-2.1472015,Sm2TeS2,4.4,0.7999999999999999
MatterGen-mp20-base,Sr3Yb(InI)2_relaxed.cif,-0.0010549091,-0.9573778905594804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Yb(InI)2_relaxed.cif,-0.8874103,Sr3Yb(InI)2,5.5,1.8027756377319946
MatterGen-mp20-base,SmZnHg2_relaxed.cif,-0.0015144497,-6.161957277135873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmZnHg2_relaxed.cif,-0.3646646,SmZnHg2,8.0,0.0
MatterGen-mp20-base,Sc4Co5C3_relaxed.cif,-0.0007287115,-0.1048921667336412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4Co5C3_relaxed.cif,-0.42519787,Sc4Co5C3,2.0833333333333335,0.759202798262025
MatterGen-mp20-base,SmCuSn4(PdRh3)3_relaxed.cif,-0.0006449148,-0.5891755466209455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmCuSn4(PdRh3)3_relaxed.cif,-0.40762293,SmCuSn4(PdRh3)3,9.5,2.4094720491334933
MatterGen-mp20-base,Sr3YCu3Sn2Se9_relaxed.cif,0.9995564,-0.5355592589067589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3YCu3Sn2Se9_relaxed.cif,-1.2452793,Sr3YCu3Sn2Se9,3.2222222222222223,1.5830896498638896
MatterGen-mp20-base,Sr2Mn2O5F_relaxed.cif,-0.0008811727,-0.1005743997013282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Mn2O5F_relaxed.cif,-2.707598,Sr2Mn2O5F,3.6,2.0591260281974
MatterGen-mp20-base,Sr4Ti4O11_relaxed.cif,0.0072103143,-0.3309171607410341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Ti4O11_relaxed.cif,-3.490348,Sr4Ti4O11,4.631578947368421,3.6013232409591582
MatterGen-mp20-base,SnB2Pd13_relaxed.cif,5.80661e-05,-1.5392451889874708e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnB2Pd13_relaxed.cif,-0.29053575,SnB2Pd13,4.5,4.6097722286464435
MatterGen-mp20-base,Sr2NdPt5_relaxed.cif,-0.0010425709,-0.0289795688508414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2NdPt5_relaxed.cif,-0.891775,Sr2NdPt5,5.75,1.5612494995995996
MatterGen-mp20-base,SrSnBiN_relaxed.cif,0.000831455,-0.0755979118598382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSnBiN_relaxed.cif,-0.3482468,SrSnBiN,2.0,1.0
MatterGen-mp20-base,Sc3VInCuC6_relaxed.cif,-0.0006213486,-0.2423770226044403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc3VInCuC6_relaxed.cif,-0.30795586,Sc3VInCuC6,2.6666666666666665,1.3123346456686351
MatterGen-mp20-base,Sn3Pb2Se2S5_relaxed.cif,0.9995209,-0.1277827046522633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn3Pb2Se2S5_relaxed.cif,-0.7502365,Sn3Pb2Se2S5,3.6666666666666665,1.1785113019775793
MatterGen-mp20-base,Sr2HgBi_relaxed.cif,0.99965763,-0.2268454615191214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2HgBi_relaxed.cif,-0.73187745,Sr2HgBi,8.0,0.0
MatterGen-mp20-base,Sr2PrSnO6_relaxed.cif,0.17883395,-0.0211599989705529,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2PrSnO6_relaxed.cif,-2.9889424,Sr2PrSnO6,3.0,2.449489742783178
MatterGen-mp20-base,SrCuCl3_relaxed.cif,1.0001137,-0.0916165700130126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCuCl3_relaxed.cif,-1.9659641,SrCuCl3,2.4,1.9595917942265424
MatterGen-mp20-base,Sc4SnB2C3_relaxed.cif,-0.0002843663,-0.05089069581808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4SnB2C3_relaxed.cif,-0.62689716,Sc4SnB2C3,3.0,1.8439088914585775
MatterGen-mp20-base,SmPRu_relaxed.cif,0.00033295155,-1.0122726419153016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmPRu_relaxed.cif,-1.056991,SmPRu,6.0,4.242640687119285
MatterGen-mp20-base,SmAl(GaNi4)2_relaxed.cif,-0.00042767078,-6.903212687416439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmAl(GaNi4)2_relaxed.cif,-0.41300848,SmAl(GaNi4)2,6.75,1.5877132402714709
MatterGen-mp20-base,Sm2Co15B_relaxed.cif,-0.0014263764,-1.6561641692003649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Co15B_relaxed.cif,-0.04890567,Sm2Co15B,5.055555555555555,2.7582647971792023
MatterGen-mp20-base,SrGd4ZnP5Se_relaxed.cif,-1.8142164e-05,-1.3224126884072551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGd4ZnP5Se_relaxed.cif,-1.4324216,SrGd4ZnP5Se,4.583333333333333,2.1392496088322392
MatterGen-mp20-base,SrCaTl3O7_relaxed.cif,0.9977852,-0.8110214529002508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCaTl3O7_relaxed.cif,-1.8279889,SrCaTl3O7,3.6666666666666665,1.247219128924647
MatterGen-mp20-base,Sr3V3O8_relaxed.cif,-0.0002712421,-11.570527890997656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3V3O8_relaxed.cif,-2.835706,Sr3V3O8,3.857142857142857,2.9965967090575756
MatterGen-mp20-base,SnPbSeS_relaxed.cif,0.99782956,-0.0242338279496752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnPbSeS_relaxed.cif,-0.6123767,SnPbSeS,3.5,2.5
MatterGen-mp20-base,SrSO5_relaxed.cif,0.9986571,-1.8368077399491003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSO5_relaxed.cif,-2.3208506,SrSO5,2.2857142857142856,2.1852940772540506
MatterGen-mp20-base,SmDyMg2_relaxed.cif,-8.996576e-05,-1.448331113566377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmDyMg2_relaxed.cif,-0.07885997,SmDyMg2,8.0,0.0
MatterGen-mp20-base,Sr3Tl3O8_relaxed.cif,0.9992653,-1.105763036131954,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Tl3O8_relaxed.cif,-1.9568998,Sr3Tl3O8,3.2142857142857144,2.0416579897080647
MatterGen-mp20-base,SrN3_relaxed.cif,0.9997269,-0.6340742530845447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrN3_relaxed.cif,-0.6499631,SrN3,2.25,1.984313483298443
MatterGen-mp20-base,SrCeO2_relaxed.cif,0.9872432,2.9749035514756727e-10,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCeO2_relaxed.cif,-3.157703,SrCeO2,6.0,0.0
MatterGen-mp20-base,SrLa7GaSiSn2PbI5_relaxed.cif,0.00038709864,-0.0188125409181514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa7GaSiSn2PbI5_relaxed.cif,-1.1356503,SrLa7GaSiSn2PbI5,3.9444444444444446,1.9285061064121982
MatterGen-mp20-base,SrSi2GePd_relaxed.cif,0.0010733269,-0.212772917851326,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSi2GePd_relaxed.cif,-0.54920214,SrSi2GePd,6.8,4.621688003316537
MatterGen-mp20-base,Sm3Ir2_relaxed.cif,3.4742057e-05,-6.202700473673219e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Ir2_relaxed.cif,-0.6620091,Sm3Ir2,6.0,1.6733200530681511
MatterGen-mp20-base,Si(AgPd)2_relaxed.cif,0.0005886853,-1.3608465676645116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si(AgPd)2_relaxed.cif,-0.31431907,Si(AgPd)2,5.6,3.746998799039039
MatterGen-mp20-base,Ta2CrCuS8_relaxed.cif,0.0056207255,-0.0794395878037544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2CrCuS8_relaxed.cif,-1.1201361,Ta2CrCuS8,3.0,1.2909944487358056
MatterGen-mp20-base,SrPPd_relaxed.cif,0.0005852394,-8.82202569827004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrPPd_relaxed.cif,-1.0221971,SrPPd,6.0,4.242640687119285
MatterGen-mp20-base,Sr2CuAuClO5_relaxed.cif,-0.0003742762,-0.6909528432302002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CuAuClO5_relaxed.cif,-1.7599823,Sr2CuAuClO5,3.4,2.6153393661244038
MatterGen-mp20-base,Sr2H3ClO2_relaxed.cif,0.9994819,-3.289930451311085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2H3ClO2_relaxed.cif,-1.7912114,Sr2H3ClO2,1.875,1.2686114456365274
MatterGen-mp20-base,SiAg2AsO5_relaxed.cif,0.9994676,-2.6755853632996387,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiAg2AsO5_relaxed.cif,-1.6913414,SiAg2AsO5,2.0,1.0540925533894598
MatterGen-mp20-base,Sm3Pb_relaxed.cif,-0.00090314075,-7.352697809561503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Pb_relaxed.cif,-0.33006757,Sm3Pb,12.0,0.0
MatterGen-mp20-base,Sr2H6Pd_relaxed.cif,0.9981359,-4.023011229731459e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2H6Pd_relaxed.cif,-0.5796563,Sr2H6Pd,4.0,4.546060565661952
MatterGen-mp20-base,Sr4Sn3N8_relaxed.cif,1.0005386,-0.4647692522894147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Sn3N8_relaxed.cif,-0.35677296,Sr4Sn3N8,2.2666666666666666,1.0624918300339485
MatterGen-mp20-base,SrHg3Cl7_relaxed.cif,1.0004138,-2.0144547085886417,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrHg3Cl7_relaxed.cif,-1.4407645,SrHg3Cl7,2.3636363636363638,1.4937887931959075
MatterGen-mp20-base,Sr2Br3_relaxed.cif,0.9996834,-0.0148914009405229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Br3_relaxed.cif,-1.9190772,Sr2Br3,4.3,1.4177446878757822
MatterGen-mp20-base,Sr7Co4N9_relaxed.cif,-0.00032941997,-0.039021041252319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr7Co4N9_relaxed.cif,-0.6429015,Sr7Co4N9,2.8,1.5684387141358123
MatterGen-mp20-base,Sr2EuHoCoO7_relaxed.cif,-0.00072135776,-0.3250437664276436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2EuHoCoO7_relaxed.cif,-2.796948,Sr2EuHoCoO7,3.3333333333333335,1.8856180831641267
MatterGen-mp20-base,SmMn5Al6_relaxed.cif,-0.0009012073,-0.1135384215256302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmMn5Al6_relaxed.cif,-0.22958401,SmMn5Al6,5.166666666666667,4.017323597731316
MatterGen-mp20-base,Sr2EuZn2Sn3_relaxed.cif,-0.0014594644,-1.546272918692536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2EuZn2Sn3_relaxed.cif,-0.5363698,Sr2EuZn2Sn3,3.75,1.299038105676658
MatterGen-mp20-base,Sn2SbTe_relaxed.cif,0.001375176,-0.737480843152374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2SbTe_relaxed.cif,-0.13938263,Sn2SbTe,6.0,0.0
MatterGen-mp20-base,Sc3Si4Ru2C_relaxed.cif,-9.971857e-05,-0.0169982614127621,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc3Si4Ru2C_relaxed.cif,-0.8075644,Sc3Si4Ru2C,2.9,1.9209372712298547
MatterGen-mp20-base,Sr5Os2N7_relaxed.cif,0.9888772,-0.0619488439303916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5Os2N7_relaxed.cif,-0.7377943,Sr5Os2N7,2.357142857142857,1.3420210162897097
MatterGen-mp20-base,SrNdTi2O6_relaxed.cif,0.0012124479,-4.736839273672444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrNdTi2O6_relaxed.cif,-3.5849042,SrNdTi2O6,4.6,3.5832945734337835
MatterGen-mp20-base,SrZn3P14_relaxed.cif,1.001003,-0.0545355982915498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrZn3P14_relaxed.cif,-0.19545361,SrZn3P14,3.0,1.8257418583505538
MatterGen-mp20-base,Sm2HgOs_relaxed.cif,-0.00044129044,-3.6272701219507785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2HgOs_relaxed.cif,-0.17041224,Sm2HgOs,8.0,0.0
MatterGen-mp20-base,Sr2Cu2SnO7_relaxed.cif,0.9410876,-1.2170486760530703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Cu2SnO7_relaxed.cif,-2.0065684,Sr2Cu2SnO7,2.75,1.8763883748662837
MatterGen-mp20-base,Sr2TiWO6_relaxed.cif,0.9999577,-0.4401745380717828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2TiWO6_relaxed.cif,-3.105268,Sr2TiWO6,3.8,2.227105745132009
MatterGen-mp20-base,SnTe_relaxed.cif,0.9983516,-0.0132141893287055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnTe_relaxed.cif,-0.35211602,SnTe,6.0,0.0
MatterGen-mp20-base,SrIr_relaxed.cif,-0.00028359517,-8.471702765443013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrIr_relaxed.cif,-0.3270884,SrIr,2.5,0.5
MatterGen-mp20-base,SrSmF6_relaxed.cif,1.0026524,-2.250781944973705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSmF6_relaxed.cif,-3.7657986,SrSmF6,4.5,4.330127018922194
MatterGen-mp20-base,Sn(RhSe)4_relaxed.cif,0.0005137995,-0.1444099406185317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn(RhSe)4_relaxed.cif,-0.64093715,Sn(RhSe)4,4.222222222222222,0.41573970964154905
MatterGen-mp20-base,Sr2In5Ni2_relaxed.cif,6.758794e-05,-0.6728789775687783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2In5Ni2_relaxed.cif,-0.31888658,Sr2In5Ni2,2.7777777777777777,1.314684396244359
MatterGen-mp20-base,SmGaCo2C_relaxed.cif,0.00034584105,-0.1953756382973036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGaCo2C_relaxed.cif,-0.3662501,SmGaCo2C,4.8,3.7094473981982814
MatterGen-mp20-base,Sm2Ni11B7_relaxed.cif,-0.0019982457,-1.1970591022946466e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Ni11B7_relaxed.cif,-0.432251,Sm2Ni11B7,3.8,3.1080540535840107
MatterGen-mp20-base,SrZnAs2_relaxed.cif,-0.0003949441,-0.789774293484237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrZnAs2_relaxed.cif,-0.6806991,SrZnAs2,4.5,1.118033988749895
MatterGen-mp20-base,Sm2(FeB)5_relaxed.cif,-0.00028625876,-2.015768778221512,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2(FeB)5_relaxed.cif,-0.40608144,Sm2(FeB)5,4.5,1.707825127659933
MatterGen-mp20-base,Sr2LuOsO6_relaxed.cif,-0.0017350577,-3.003914449688813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LuOsO6_relaxed.cif,-2.8999557,Sr2LuOsO6,3.3,2.238302928559939
MatterGen-mp20-base,SrTiCoBiO6_relaxed.cif,0.99783003,-0.3280378494534598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTiCoBiO6_relaxed.cif,-2.4632359,SrTiCoBiO6,2.8,2.039607805437114
MatterGen-mp20-base,SmTlBr3Cl5_relaxed.cif,0.9989855,-0.2206054494820937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmTlBr3Cl5_relaxed.cif,-1.6389418,SmTlBr3Cl5,2.2,1.2489995996796797
MatterGen-mp20-base,Sr2LaCoCuRuO10_relaxed.cif,-0.0005859323,-0.0553894222543791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LaCoCuRuO10_relaxed.cif,-2.1461227,Sr2LaCoCuRuO10,2.75,1.713913650100261
MatterGen-mp20-base,Sm2Gd(NbC2)3_relaxed.cif,0.0010538213,-2.518884277942825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Gd(NbC2)3_relaxed.cif,-0.3546039,Sm2Gd(NbC2)3,5.25,1.299038105676658
MatterGen-mp20-base,SmY(Fe3Si2)2_relaxed.cif,-0.00045624375,-1.1966450507370143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmY(Fe3Si2)2_relaxed.cif,-0.5178416,SmY(Fe3Si2)2,9.0,4.123105625617661
MatterGen-mp20-base,SrTb5(SO2)3_relaxed.cif,0.0028727204,-0.0445296263222107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTb5(SO2)3_relaxed.cif,-3.4633045,SrTb5(SO2)3,3.933333333333333,0.9285592184789413
MatterGen-mp20-base,SrTbMg2_relaxed.cif,-0.00038217753,-9.199492254988425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTbMg2_relaxed.cif,0.012579173,SrTbMg2,8.0,0.0
MatterGen-mp20-base,SnAsO4_relaxed.cif,0.03989305,-0.9014493213068626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnAsO4_relaxed.cif,-1.7247022,SnAsO4,1.9166666666666667,1.4409680388158819
MatterGen-mp20-base,Sr3Y2Cu2SnO8_relaxed.cif,1.0010991,-0.9371435269829858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Y2Cu2SnO8_relaxed.cif,-2.6885138,Sr3Y2Cu2SnO8,2.8125,1.589762167747113
MatterGen-mp20-base,Sr7Sn12_relaxed.cif,-6.534904e-05,-0.2933786182637023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr7Sn12_relaxed.cif,-0.5423794,Sr7Sn12,4.894736842105263,2.44722693422372
MatterGen-mp20-base,Sm2Cl2O_relaxed.cif,0.00093663484,-0.5840118368399514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Cl2O_relaxed.cif,-2.8251035,Sm2Cl2O,4.0,1.7888543819998317
MatterGen-mp20-base,Sr2PrWO6_relaxed.cif,0.9971682,-2.220363487659496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2PrWO6_relaxed.cif,-3.0798485,Sr2PrWO6,2.8,2.227105745132009
MatterGen-mp20-base,Ta(SnRh)4_relaxed.cif,0.00045524538,-0.0029376485764989,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta(SnRh)4_relaxed.cif,-0.49275598,Ta(SnRh)4,5.888888888888889,1.286204100310025
MatterGen-mp20-base,Sr2ZnSb2_relaxed.cif,-0.00029683858,-0.1175064472691053,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2ZnSb2_relaxed.cif,-0.88671184,Sr2ZnSb2,5.2,1.4696938456699067
MatterGen-mp20-base,Sr4Ag3Pb_relaxed.cif,-0.0018979982,-0.0019479900190876,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Ag3Pb_relaxed.cif,-0.39761573,Sr4Ag3Pb,4.625,2.54644359843292
MatterGen-mp20-base,SnH2O3_relaxed.cif,0.99927473,-2.9382017502321345,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnH2O3_relaxed.cif,-1.6547639,SnH2O3,2.0,1.8257418583505538
MatterGen-mp20-base,SnBiSb2_relaxed.cif,0.0014412254,-0.0336843003879344,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnBiSb2_relaxed.cif,-0.07660572,SnBiSb2,4.75,0.4330127018922193
MatterGen-mp20-base,Si3HgO8_relaxed.cif,0.9988265,-0.8482789546354847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si3HgO8_relaxed.cif,-2.337378,Si3HgO8,2.3333333333333335,1.247219128924647
MatterGen-mp20-base,SrRh2_relaxed.cif,-0.0021764487,-0.5910574331710075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrRh2_relaxed.cif,-0.277574,SrRh2,5.0,2.6457513110645907
MatterGen-mp20-base,SrSmCuPdO6_relaxed.cif,0.99861133,-1.969554751881009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSmCuPdO6_relaxed.cif,-2.0381386,SrSmCuPdO6,2.7,1.9519221295943134
MatterGen-mp20-base,SrSmBi6O11_relaxed.cif,1.0006939,-0.2445940394174993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSmBi6O11_relaxed.cif,-2.0283635,SrSmBi6O11,2.8947368421052633,1.0708942078618844
MatterGen-mp20-base,SrSb3Pd_relaxed.cif,-0.00076650083,-0.1685209459811544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSb3Pd_relaxed.cif,-0.6438435,SrSb3Pd,4.4,4.029888335921977
MatterGen-mp20-base,Sr4Sn3PtAuNF_relaxed.cif,0.00031230226,-1.5882132403053322,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Sn3PtAuNF_relaxed.cif,-1.1829298,Sr4Sn3PtAuNF,4.090909090909091,1.928473039599675
MatterGen-mp20-base,Sr3H3(IO2)2_relaxed.cif,0.9978751,-2.098034727682885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3H3(IO2)2_relaxed.cif,-2.1818812,Sr3H3(IO2)2,2.0,1.2909944487358056
MatterGen-mp20-base,SrGa_relaxed.cif,-0.00061074644,-8.735022955880619e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGa_relaxed.cif,-0.42061377,SrGa,4.5,2.5
MatterGen-mp20-base,Sr8CdIn3_relaxed.cif,-0.002121862,-0.0096394751700063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr8CdIn3_relaxed.cif,-0.3087638,Sr8CdIn3,5.333333333333333,1.1055415967851332
MatterGen-mp20-base,Sm2CoSi2Ni_relaxed.cif,-9.031221e-05,-0.0216911208283421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2CoSi2Ni_relaxed.cif,-0.6910461,Sm2CoSi2Ni,5.333333333333333,1.885618083164127
MatterGen-mp20-base,ScZnNiSn_relaxed.cif,3.1486154e-05,-1.0097595011796541e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScZnNiSn_relaxed.cif,-0.49154827,ScZnNiSn,7.0,3.3166247903554
MatterGen-mp20-base,SmGd3(SbO4)3_relaxed.cif,0.005842667,-13.69971195417148,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGd3(SbO4)3_relaxed.cif,-2.9351132,SmGd3(SbO4)3,2.6842105263157894,1.2999041089714178
MatterGen-mp20-base,Sr2Os2O7_relaxed.cif,-0.0016367175,-0.3350177455476128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Os2O7_relaxed.cif,-2.1824055,Sr2Os2O7,2.909090909090909,1.729663417312768
MatterGen-mp20-base,SrEuInH7_relaxed.cif,0.002376344,-0.0967365980458567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEuInH7_relaxed.cif,-0.4689254,SrEuInH7,3.6,2.8705400188814645
MatterGen-mp20-base,Sn2Hg(P2Se)2_relaxed.cif,1.0000945,-0.0926072201470786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2Hg(P2Se)2_relaxed.cif,-0.17328489,Sn2Hg(P2Se)2,3.0,1.0540925533894598
MatterGen-mp20-base,Sr2YbPtRh2_relaxed.cif,-0.0013997816,-0.0115052617043653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2YbPtRh2_relaxed.cif,-0.61214197,Sr2YbPtRh2,4.333333333333333,2.494438257849294
MatterGen-mp20-base,SrAs2Pd3_relaxed.cif,0.00054706633,-0.0709285997777395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrAs2Pd3_relaxed.cif,-0.7069888,SrAs2Pd3,6.166666666666667,3.6247605284885913
MatterGen-mp20-base,SrTi2InO4_relaxed.cif,-0.00010735169,-2.390515615501392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTi2InO4_relaxed.cif,-2.668824,SrTi2InO4,2.375,1.4086784586980805
MatterGen-mp20-base,SmCo2Si3_relaxed.cif,0.00068436563,-0.0444049533057634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmCo2Si3_relaxed.cif,-0.68856156,SmCo2Si3,6.333333333333333,3.496029493900505
MatterGen-mp20-base,Sr7Ge2N5_relaxed.cif,1.0006925,-0.0387528338697044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr7Ge2N5_relaxed.cif,-0.7860707,Sr7Ge2N5,2.9285714285714284,1.533636468113135
MatterGen-mp20-base,SiAs3Se8_relaxed.cif,1.0001415,-0.0452064500352283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiAs3Se8_relaxed.cif,-0.28990412,SiAs3Se8,2.4166666666666665,0.7592027982620249
MatterGen-mp20-base,Sr4Cu(RhO4)3_relaxed.cif,-0.0037796497,-3.7070023651788775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Cu(RhO4)3_relaxed.cif,-1.9942129,Sr4Cu(RhO4)3,3.6,1.9595917942265426
MatterGen-mp20-base,Sr2GdGa6As7Se2_relaxed.cif,1.0005435,-0.2960991837644697,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2GdGa6As7Se2_relaxed.cif,-0.7881588,Sr2GdGa6As7Se2,3.2777777777777777,0.9312808119022339
MatterGen-mp20-base,Sm2GeAu_relaxed.cif,-0.0002875328,-5.543154877306992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2GeAu_relaxed.cif,-0.73282087,Sm2GeAu,8.0,0.0
MatterGen-mp20-base,SrCaMnFeO6_relaxed.cif,-0.00045165047,-1.7896159820706192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCaMnFeO6_relaxed.cif,-2.3797522,SrCaMnFeO6,3.4,1.7435595774162693
MatterGen-mp20-base,Sr5Co(RuO6)2_relaxed.cif,0.004909016,-1.1650148372066534e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5Co(RuO6)2_relaxed.cif,-2.3694165,Sr5Co(RuO6)2,2.6,2.083266665599966
MatterGen-mp20-base,Sr2Co5HO12_relaxed.cif,-0.00086018443,-1.312056859962799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Co5HO12_relaxed.cif,-1.5305663,Sr2Co5HO12,2.85,1.7684739183827396
MatterGen-mp20-base,Sr2(InPd)3_relaxed.cif,-0.0012809783,-0.0228472107211447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2(InPd)3_relaxed.cif,-0.62836283,Sr2(InPd)3,6.5,4.387482193696061
MatterGen-mp20-base,ScAl3Si2_relaxed.cif,9.020418e-05,-2.634321944024681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScAl3Si2_relaxed.cif,-0.25294283,ScAl3Si2,7.333333333333333,4.714045207910317
MatterGen-mp20-base,SrCdI4_relaxed.cif,0.9993895,-0.2351936398483305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCdI4_relaxed.cif,-1.1596922,SrCdI4,4.0,1.4142135623730951
MatterGen-mp20-base,SrCaLaS_relaxed.cif,-0.0017723851,-0.0229914487914635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCaLaS_relaxed.cif,-1.1372827,SrCaLaS,6.0,3.6742346141747673
MatterGen-mp20-base,SrCa2PClO2_relaxed.cif,0.9987066,-4.524718054808795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa2PClO2_relaxed.cif,-2.5127814,SrCa2PClO2,2.5714285714285716,0.7284313590846836
MatterGen-mp20-base,Sr4CuBi(PbO5)2_relaxed.cif,0.9995055,-8.867883401219888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4CuBi(PbO5)2_relaxed.cif,-2.1669574,Sr4CuBi(PbO5)2,2.7777777777777777,1.617802197617893
MatterGen-mp20-base,ScSi2Ni_relaxed.cif,-0.0008760616,-1.930077309142489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScSi2Ni_relaxed.cif,-0.75574446,ScSi2Ni,6.0,4.358898943540674
MatterGen-mp20-base,SrNb2Sb(TeO7)2_relaxed.cif,0.99820936,-0.9794898228919948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrNb2Sb(TeO7)2_relaxed.cif,-2.1853251,SrNb2Sb(TeO7)2,2.1,1.4798648586948742
MatterGen-mp20-base,Sr5(MnN2)3_relaxed.cif,-0.00032106787,-0.0260139851069834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5(MnN2)3_relaxed.cif,-0.8980347,Sr5(MnN2)3,2.642857142857143,1.171515676204052
MatterGen-mp20-base,SnSb3(TeI)4_relaxed.cif,0.99978256,-0.1567500438332233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnSb3(TeI)4_relaxed.cif,-0.24559134,SnSb3(TeI)4,2.6666666666666665,1.3123346456686351
MatterGen-mp20-base,Sr2CaCuSb3O2_relaxed.cif,-0.0011607781,-2.1673817511476927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CaCuSb3O2_relaxed.cif,-1.4696834,Sr2CaCuSb3O2,3.6666666666666665,1.763834207376394
MatterGen-mp20-base,SrFeMo2O5_relaxed.cif,-0.00017812103,-3.8507143165585687,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrFeMo2O5_relaxed.cif,-1.9733062,SrFeMo2O5,3.7777777777777777,1.227262335243029
MatterGen-mp20-base,Sm7Ho_relaxed.cif,-0.0006750412,-0.1722607700374831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm7Ho_relaxed.cif,0.0165537,Sm7Ho,12.0,0.0
MatterGen-mp20-base,SrTa4Sb3_relaxed.cif,-0.00022443384,-0.8075023654533953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTa4Sb3_relaxed.cif,-0.3247983,SrTa4Sb3,7.5,2.179449471770337
MatterGen-mp20-base,Sr4Sn(IO4)3_relaxed.cif,0.99807537,-0.2942487535967063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Sn(IO4)3_relaxed.cif,-2.0651796,Sr4Sn(IO4)3,2.25,1.5771810295587503
MatterGen-mp20-base,Sr2SiPAu_relaxed.cif,-0.00027703866,-3.16351691835285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2SiPAu_relaxed.cif,-0.72703063,Sr2SiPAu,5.0,2.280350850198276
MatterGen-mp20-base,Sm5Al3Si5Pd3_relaxed.cif,0.00014216825,-0.052980011083566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm5Al3Si5Pd3_relaxed.cif,-0.82287264,Sm5Al3Si5Pd3,4.125,1.9324531042175384
MatterGen-mp20-base,SrReO4_relaxed.cif,0.99340594,-0.4539101078113226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrReO4_relaxed.cif,-2.5973265,SrReO4,2.4166666666666665,1.7539637649874324
MatterGen-mp20-base,Si5Ru4_relaxed.cif,1.0044942,-2.077202843905594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si5Ru4_relaxed.cif,-0.57733023,Si5Ru4,6.444444444444445,1.1653431646335017
MatterGen-mp20-base,Sr2AlO4_relaxed.cif,0.99761224,-9.978167416577224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2AlO4_relaxed.cif,-3.1013188,Sr2AlO4,4.285714285714286,3.3685217493004562
MatterGen-mp20-base,Sr5AuO8_relaxed.cif,0.0016894303,-0.0529210464218285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5AuO8_relaxed.cif,-2.2988288,Sr5AuO8,3.5714285714285716,2.290174220268771
MatterGen-mp20-base,Sr2MnGa2O7_relaxed.cif,0.99853337,-0.4258800123655636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2MnGa2O7_relaxed.cif,-2.513156,Sr2MnGa2O7,2.9166666666666665,1.3202482931462385
MatterGen-mp20-base,Sn9B2IrRh6_relaxed.cif,0.00072592124,-2.313840730802049,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn9B2IrRh6_relaxed.cif,-0.3896466,Sn9B2IrRh6,4.166666666666667,1.5723301886761007
MatterGen-mp20-base,Sr8Cd2SbAs7_relaxed.cif,0.9987606,-9.684586943943845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr8Cd2SbAs7_relaxed.cif,-1.0039852,Sr8Cd2SbAs7,3.7777777777777777,1.90191586318041
MatterGen-mp20-base,Si2Ag3Se3S4_relaxed.cif,1.000704,-0.2842158407588269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si2Ag3Se3S4_relaxed.cif,-0.6033975,Si2Ag3Se3S4,2.1666666666666665,0.9860132971832694
MatterGen-mp20-base,Sn4O7_relaxed.cif,0.9973985,-0.1756498416075283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn4O7_relaxed.cif,-1.880853,Sn4O7,3.909090909090909,1.3111095547141778
MatterGen-mp20-base,Sr2Pd2Pb_relaxed.cif,-0.0002836287,-9.528226629102918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Pd2Pb_relaxed.cif,-0.6345458,Sr2Pd2Pb,4.4,1.3564659966250536
MatterGen-mp20-base,Sr3SbTe2_relaxed.cif,1.0003884,-1.9177385378101448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3SbTe2_relaxed.cif,-1.5942317,Sr3SbTe2,6.0,0.0
MatterGen-mp20-base,SrCaCl4_relaxed.cif,1.0003395,-1.6987152438388358e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCaCl4_relaxed.cif,-2.8137987,SrCaCl4,4.0,1.4142135623730951
MatterGen-mp20-base,SrBiSbPbO6_relaxed.cif,-0.00091189146,-0.1260841191250468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBiSbPbO6_relaxed.cif,-2.022572,SrBiSbPbO6,3.4,1.8
MatterGen-mp20-base,SrYMoO7_relaxed.cif,0.9999428,-0.2702490002414638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrYMoO7_relaxed.cif,-2.5486677,SrYMoO7,2.6,2.4979991993593593
MatterGen-mp20-base,Sr2CoSnO6_relaxed.cif,0.99842715,-2.7304794538557213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CoSnO6_relaxed.cif,-2.2266097,Sr2CoSnO6,2.8,2.08806130178211
MatterGen-mp20-base,SrPt_relaxed.cif,-0.0010891557,-8.63794612870768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrPt_relaxed.cif,-0.85929394,SrPt,4.5,2.5
MatterGen-mp20-base,SmGd3_relaxed.cif,-0.0007678941,-8.361522479846723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGd3_relaxed.cif,0.028752834,SmGd3,12.0,0.0
MatterGen-mp20-base,Sm3EuMnP7_relaxed.cif,-0.00047134608,-0.0205594647040215,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3EuMnP7_relaxed.cif,-1.055469,Sm3EuMnP7,4.916666666666667,2.5967394084804805
MatterGen-mp20-base,SnH5_relaxed.cif,0.99987686,-0.5233461939546603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnH5_relaxed.cif,-0.008547902,SnH5,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,Sc9Ga10_relaxed.cif,-0.00056413934,-0.0325381787301266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc9Ga10_relaxed.cif,-0.6123841,Sc9Ga10,5.894736842105263,1.888879836308038
MatterGen-mp20-base,SrEuDyTmMn2Ni3O11_relaxed.cif,0.00011213869,-3.1135626405999286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEuDyTmMn2Ni3O11_relaxed.cif,-2.439266,SrEuDyTmMn2Ni3O11,3.45,1.3592277219068187
MatterGen-mp20-base,SmHg3_relaxed.cif,-0.0018424243,-0.2913063539361822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmHg3_relaxed.cif,-0.3464287,SmHg3,12.0,0.0
MatterGen-mp20-base,SrTaReO7_relaxed.cif,0.9991056,-0.9835532816975822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTaReO7_relaxed.cif,-2.8398707,SrTaReO7,1.8,0.9797958971132713
MatterGen-mp20-base,Sn3Pd7_relaxed.cif,0.000105869025,-0.3340928626120102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn3Pd7_relaxed.cif,-0.47883958,Sn3Pd7,9.9,1.57797338380595
MatterGen-mp20-base,SrCu4_relaxed.cif,-4.2371452e-05,-2.01008564801748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCu4_relaxed.cif,-0.07631094,SrCu4,7.2,4.48998886412873
MatterGen-mp20-base,Sm5MgSe6_relaxed.cif,-0.00077693537,2.82200243691862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm5MgSe6_relaxed.cif,-1.8991926,Sm5MgSe6,5.666666666666667,0.4714045207910317
MatterGen-mp20-base,SrEuH6Pt_relaxed.cif,0.997893,-1.3086204204467317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEuH6Pt_relaxed.cif,-0.683313,SrEuH6Pt,4.0,4.546060565661952
MatterGen-mp20-base,SnRu3S8_relaxed.cif,1.0011741,-0.0185408126805196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnRu3S8_relaxed.cif,-0.85832155,SnRu3S8,3.75,1.6393596310755
MatterGen-mp20-base,Sr3SnGe5Pt3_relaxed.cif,0.00049448386,-0.1173835930576265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3SnGe5Pt3_relaxed.cif,-0.6658833,Sr3SnGe5Pt3,4.416666666666667,1.7539637649874324
MatterGen-mp20-base,Sn3Ru_relaxed.cif,-0.00019199029,-0.0068053347897447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn3Ru_relaxed.cif,-0.18721841,Sn3Ru,3.95,2.15580611373101
MatterGen-mp20-base,Sc3TaN6_relaxed.cif,1.0002897,-1.106145517477325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc3TaN6_relaxed.cif,-1.493434,Sc3TaN6,2.7,1.345362404707371
MatterGen-mp20-base,SrGdHfTaO7_relaxed.cif,0.9995785,-0.3280553785195804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGdHfTaO7_relaxed.cif,-3.7211993,SrGdHfTaO7,2.909090909090909,1.8807418968706546
MatterGen-mp20-base,ScReCO7_relaxed.cif,1.00087,-1.0970980326846551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScReCO7_relaxed.cif,-2.5273855,ScReCO7,2.0,1.6733200530681511
MatterGen-mp20-base,Sr2WO7_relaxed.cif,1.000191,-0.25230605020154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2WO7_relaxed.cif,-2.1965692,Sr2WO7,1.8,1.32664991614216
MatterGen-mp20-base,Sr6Ga3Sb5_relaxed.cif,0.00127602,-7.76679748243826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr6Ga3Sb5_relaxed.cif,-0.90361106,Sr6Ga3Sb5,3.7142857142857144,1.9430672155336348
MatterGen-mp20-base,Sr3Sb_relaxed.cif,-0.0015443414,-7.329436631464845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Sb_relaxed.cif,-0.31399155,Sr3Sb,12.0,0.0
MatterGen-mp20-base,ScBr4_relaxed.cif,0.99827397,-0.3106033456714739,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScBr4_relaxed.cif,-1.6939998,ScBr4,1.4,0.48989794855663565
MatterGen-mp20-base,Sr2Ti2O7_relaxed.cif,0.9660555,-2.732161225306716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ti2O7_relaxed.cif,-3.150976,Sr2Ti2O7,3.4545454545454546,3.08555686335948
MatterGen-mp20-base,Sr4MnClO5_relaxed.cif,0.9988929,-11.376438977312963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4MnClO5_relaxed.cif,-2.807558,Sr4MnClO5,3.6363636363636362,1.5534552264213692
MatterGen-mp20-base,Sc5In7_relaxed.cif,-0.000302054,-5.2585093482811576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc5In7_relaxed.cif,-0.39488614,Sc5In7,12.0,0.0
MatterGen-mp20-base,Sm2DyCuGeS7_relaxed.cif,1.0004596,-0.3862023780502743,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2DyCuGeS7_relaxed.cif,-1.6921917,Sm2DyCuGeS7,3.5833333333333335,2.0190069065976197
MatterGen-mp20-base,Sm3Dy2Re2O13_relaxed.cif,0.99741066,-0.1241509276634263,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Dy2Re2O13_relaxed.cif,-3.2379694,Sm3Dy2Re2O13,2.7,1.676305461424021
MatterGen-mp20-base,SmYTa2O8_relaxed.cif,0.99894977,-2.896847305265789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmYTa2O8_relaxed.cif,-3.6508698,SmYTa2O8,2.3333333333333335,1.9720265943665387
MatterGen-mp20-base,Sr4EuBi3PbO9_relaxed.cif,-0.0017490685,-0.0299365770298531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4EuBi3PbO9_relaxed.cif,-2.259305,Sr4EuBi3PbO9,2.8333333333333335,1.3437096247164249
MatterGen-mp20-base,SmFeSOF3_relaxed.cif,0.9988793,-0.3689314838396761,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmFeSOF3_relaxed.cif,-2.7941868,SmFeSOF3,3.0,1.927248223318863
MatterGen-mp20-base,Sn4BRh6_relaxed.cif,0.0003377013,-0.5485408709884286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn4BRh6_relaxed.cif,-0.47095862,Sn4BRh6,3.8181818181818183,2.4796693994519736
MatterGen-mp20-base,SnBrF6_relaxed.cif,1.0001156,-1.2672495406252895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnBrF6_relaxed.cif,-2.068027,SnBrF6,1.75,0.9682458365518543
MatterGen-mp20-base,Ta2CS3_relaxed.cif,0.001138676,-0.3005896426837603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2CS3_relaxed.cif,-1.244749,Ta2CS3,3.5,1.118033988749895
MatterGen-mp20-base,SrLa5BrCl3O5_relaxed.cif,0.9982326,-0.070847523578157,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa5BrCl3O5_relaxed.cif,-3.2244549,SrLa5BrCl3O5,3.8666666666666667,2.2764494771951833
MatterGen-mp20-base,SmIrPd2_relaxed.cif,-0.0004050061,-6.581576411602529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmIrPd2_relaxed.cif,-0.63497114,SmIrPd2,12.0,0.0
MatterGen-mp20-base,Sn2Ge2SbTe6_relaxed.cif,0.99939597,-1.3993593790871188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2Ge2SbTe6_relaxed.cif,-0.17576268,Sn2Ge2SbTe6,4.909090909090909,1.4431370787625042
MatterGen-mp20-base,SrCeSc2O6_relaxed.cif,0.9994725,-3.716374133814128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCeSc2O6_relaxed.cif,-3.7489047,SrCeSc2O6,3.1,1.3
MatterGen-mp20-base,SrBi2PbS4_relaxed.cif,0.0057961494,-1.950496575642397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBi2PbS4_relaxed.cif,-1.1170301,SrBi2PbS4,6.0,0.0
MatterGen-mp20-base,ScMnFeSi2_relaxed.cif,-0.0015221685,-0.0894829402097274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScMnFeSi2_relaxed.cif,-0.6339956,ScMnFeSi2,6.8,4.621688003316537
MatterGen-mp20-base,Sr3La(Si2Pt)2_relaxed.cif,0.0010091811,-0.0348099807850072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3La(Si2Pt)2_relaxed.cif,-0.82618105,Sr3La(Si2Pt)2,4.6,2.0591260281974
MatterGen-mp20-base,SrMn(C6N)2_relaxed.cif,0.0013300031,-0.7449257019490856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrMn(C6N)2_relaxed.cif,0.16204005,SrMn(C6N)2,2.6875,1.1021995055342748
MatterGen-mp20-base,Sm2Ga9Co4_relaxed.cif,-0.0003983006,-8.731958321854646e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Ga9Co4_relaxed.cif,-0.42024568,Sm2Ga9Co4,5.466666666666667,1.9275776393067945
MatterGen-mp20-base,SrZnCoCuO6_relaxed.cif,0.002129294,-1.070235827092983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrZnCoCuO6_relaxed.cif,-1.4987882,SrZnCoCuO6,2.8,1.7776388834631178
MatterGen-mp20-base,SmOsSN2_relaxed.cif,-0.0014493205,-5.818829102833856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmOsSN2_relaxed.cif,-0.861418,SmOsSN2,2.8,0.9797958971132712
MatterGen-mp20-base,SrLiTa2TiBi2O11_relaxed.cif,0.9977689,-1.013944554762917,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLiTa2TiBi2O11_relaxed.cif,-2.858556,SrLiTa2TiBi2O11,2.6666666666666665,1.4142135623730951
MatterGen-mp20-base,Sn3B2Ir3_relaxed.cif,0.0020628572,-1.983001902815607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn3B2Ir3_relaxed.cif,-0.11959502,Sn3B2Ir3,4.625,2.057759704144291
MatterGen-mp20-base,SiH3_relaxed.cif,1.000217,-0.0603819109779292,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiH3_relaxed.cif,-0.019580647,SiH3,1.5,0.806225774829855
MatterGen-mp20-base,Sm4YCoSb2_relaxed.cif,-0.00038232654,-0.7960895322816414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm4YCoSb2_relaxed.cif,-0.61538386,Sm4YCoSb2,5.75,2.817356917396161
MatterGen-mp20-base,Sn2SeI_relaxed.cif,0.9984082,-1.991740240323727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn2SeI_relaxed.cif,-0.4607272,Sn2SeI,4.5,1.5
MatterGen-mp20-base,Sr3BiO6_relaxed.cif,0.9965546,-2.480416065657004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3BiO6_relaxed.cif,-2.544816,Sr3BiO6,2.8,2.227105745132009
MatterGen-mp20-base,Si3GeW_relaxed.cif,0.00072870404,-1.3543492830237085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si3GeW_relaxed.cif,0.27912107,Si3GeW,5.4,1.8547236990991407
MatterGen-mp20-base,ScPd3_relaxed.cif,-4.1909516e-06,-2.672195627976286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScPd3_relaxed.cif,-0.8262596,ScPd3,8.0,0.0
MatterGen-mp20-base,Ta(PdRh)2_relaxed.cif,-0.0008814372,-0.026886702410425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta(PdRh)2_relaxed.cif,-0.4849273,Ta(PdRh)2,12.0,0.0
MatterGen-mp20-base,SrH2NO_relaxed.cif,0.99804366,-0.318902139726844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrH2NO_relaxed.cif,-1.4582806,SrH2NO,2.0,2.0
MatterGen-mp20-base,Si5Ni6P5_relaxed.cif,-0.0004345551,-0.2132432537704209,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si5Ni6P5_relaxed.cif,-0.30932683,Si5Ni6P5,4.6875,0.7680128579652817
MatterGen-mp20-base,SrMnC3O7_relaxed.cif,1.0000316,-0.3471233961841375,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrMnC3O7_relaxed.cif,-2.12559,SrMnC3O7,2.0,1.4719601443879744
MatterGen-mp20-base,Sr2Ca4Si3Ir2_relaxed.cif,-0.00059825554,-0.1043968584862808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ca4Si3Ir2_relaxed.cif,-0.5355619,Sr2Ca4Si3Ir2,2.909090909090909,1.9284730395996752
MatterGen-mp20-base,SmAl7_relaxed.cif,0.00041943043,-1.0871370909973597,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmAl7_relaxed.cif,-0.2298649,SmAl7,8.25,1.3919410907075054
MatterGen-mp20-base,Sn3Te5_relaxed.cif,0.001768671,-0.5544064261472449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn3Te5_relaxed.cif,-0.5289916,Sn3Te5,5.5,1.8708286933869707
MatterGen-mp20-base,Sr2SI2F_relaxed.cif,0.99985397,-1.262183241623373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2SI2F_relaxed.cif,-2.182002,Sr2SI2F,3.8333333333333335,2.1147629234082532
MatterGen-mp20-base,SiGe5Ir7_relaxed.cif,0.0012900047,-0.0640805863106037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiGe5Ir7_relaxed.cif,-0.30712444,SiGe5Ir7,5.615384615384615,1.44320484917644
MatterGen-mp20-base,Sr2Cd3Ga2P5_relaxed.cif,1.0011508,-0.2207822256079993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Cd3Ga2P5_relaxed.cif,-0.54954493,Sr2Cd3Ga2P5,3.6666666666666665,1.5456030825826172
MatterGen-mp20-base,Sm8(SbO)5_relaxed.cif,0.003939744,-0.0203973212157336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm8(SbO)5_relaxed.cif,-2.3417058,Sm8(SbO)5,3.2222222222222223,1.4740554623801776
MatterGen-mp20-base,SrBe6BOsN7_relaxed.cif,0.9996394,-0.8476363547639544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBe6BOsN7_relaxed.cif,-1.0868304,SrBe6BOsN7,2.75,1.0897247358851685
MatterGen-mp20-base,SrAsRh3_relaxed.cif,-0.0019780993,-9.012190474052652e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrAsRh3_relaxed.cif,-0.53626454,SrAsRh3,4.2,2.7129319932501073
MatterGen-mp20-base,SrH2Cl_relaxed.cif,1.0014192,-0.4483111091228123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrH2Cl_relaxed.cif,-1.4372061,SrH2Cl,4.125,2.6190408549696205
MatterGen-mp20-base,SrCa3(PbO3)2_relaxed.cif,0.9973154,-0.3199760470205494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa3(PbO3)2_relaxed.cif,-2.615763,SrCa3(PbO3)2,4.416666666666667,1.0374916331657276
MatterGen-mp20-base,Sr3Sn4(IrRh)2_relaxed.cif,8.131564e-05,-0.0838114777327019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Sn4(IrRh)2_relaxed.cif,-0.5525038,Sr3Sn4(IrRh)2,5.0,2.412090756622109
MatterGen-mp20-base,Sr4Ca3NdO8_relaxed.cif,0.99529624,-8.7426039164421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Ca3NdO8_relaxed.cif,-3.1987557,Sr4Ca3NdO8,6.0,0.0
MatterGen-mp20-base,SrHoSe2_relaxed.cif,-0.0008452311,-8.082966976008854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrHoSe2_relaxed.cif,-2.0810182,SrHoSe2,6.0,0.0
MatterGen-mp20-base,SmAgTe2_relaxed.cif,0.066753335,-0.0724574213274044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmAgTe2_relaxed.cif,-1.028379,SmAgTe2,4.5,1.224744871391589
MatterGen-mp20-base,ScTl3_relaxed.cif,-0.00010794401,-0.4487636401612848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScTl3_relaxed.cif,-0.06739246,ScTl3,12.0,0.0
MatterGen-mp20-base,ScInIr_relaxed.cif,0.00024106354,-5.892793366206788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScInIr_relaxed.cif,-0.731887,ScInIr,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Sn3Pd5_relaxed.cif,0.0002920851,-0.6040434662796977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn3Pd5_relaxed.cif,-0.49779323,Sn3Pd5,9.0,3.1622776601683795
MatterGen-mp20-base,Sr2Pr3O6_relaxed.cif,0.99888194,-1.1083010894632808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Pr3O6_relaxed.cif,-3.4020278,Sr2Pr3O6,4.454545454545454,0.8907235428302466
MatterGen-mp20-base,SmCdCu9Si_relaxed.cif,-0.0007513054,-0.8832117732917402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmCdCu9Si_relaxed.cif,-0.14948261,SmCdCu9Si,6.916666666666667,1.7057907908715602
MatterGen-mp20-base,ScGaRuRh_relaxed.cif,-0.0008122176,-8.342155355747661e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScGaRuRh_relaxed.cif,-0.73041534,ScGaRuRh,8.0,0.0
MatterGen-mp20-base,SrGd2ScTaO7_relaxed.cif,0.9988173,-0.6849813418732683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGd2ScTaO7_relaxed.cif,-3.6691437,SrGd2ScTaO7,3.0,1.9148542155126762
MatterGen-mp20-base,SrN2_relaxed.cif,-0.0009998903,-1.5428896332514157,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrN2_relaxed.cif,-0.77914214,SrN2,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,Sm3Zn_relaxed.cif,-0.0010883473,-1.356357627331637,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Zn_relaxed.cif,-0.051976606,Sm3Zn,12.0,0.0
MatterGen-mp20-base,SrZn3SiO7_relaxed.cif,0.9984317,-0.0763283322775677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrZn3SiO7_relaxed.cif,-2.337166,SrZn3SiO7,2.75,1.5877132402714709
MatterGen-mp20-base,Sr8PdRh(I4N)2_relaxed.cif,0.004434686,-0.0163545402248749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr8PdRh(I4N)2_relaxed.cif,-1.4746943,Sr8PdRh(I4N)2,3.0,1.6431676725154984
MatterGen-mp20-base,SnSbTe3_relaxed.cif,0.9987347,-0.082056558594965,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnSbTe3_relaxed.cif,-0.20381497,SnSbTe3,4.8,1.469693845669907
MatterGen-mp20-base,SrEuSi3Ni_relaxed.cif,-0.00010804832,-9.50120686468776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEuSi3Ni_relaxed.cif,-0.589224,SrEuSi3Ni,6.0,4.242640687119285
MatterGen-mp20-base,Sr2AlSn2Pd5_relaxed.cif,0.00032791495,-0.0565066541439776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2AlSn2Pd5_relaxed.cif,-0.7101623,Sr2AlSn2Pd5,5.7,3.579106033634656
MatterGen-mp20-base,SrSnBiSbO7_relaxed.cif,1.000263,-0.8816590234865969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSnBiSbO7_relaxed.cif,-1.9968618,SrSnBiSbO7,2.5454545454545454,1.776801844153824
MatterGen-mp20-base,SrIn4Cu3Br4_relaxed.cif,0.0032092184,-0.1774621669634414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrIn4Cu3Br4_relaxed.cif,-0.7987157,SrIn4Cu3Br4,3.75,2.0052015692526606
MatterGen-mp20-base,SrTaN3_relaxed.cif,0.99776375,-2.4580649187749774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTaN3_relaxed.cif,-1.3429948,SrTaN3,4.8,3.919183588453085
MatterGen-mp20-base,SrCe(OsO3)2_relaxed.cif,-0.0013559759,-6.22050026411156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCe(OsO3)2_relaxed.cif,-2.2695205,SrCe(OsO3)2,3.4,2.2
MatterGen-mp20-base,SiPPd2_relaxed.cif,0.00027249753,-8.292815338013454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiPPd2_relaxed.cif,-0.5549959,SiPPd2,6.0,0.0
MatterGen-mp20-base,Sr2PbI4_relaxed.cif,1.0001189,-0.2360227921338082,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2PbI4_relaxed.cif,-1.5324124,Sr2PbI4,4.0,1.5118578920369088
MatterGen-mp20-base,Sm2Co7B11_relaxed.cif,-0.0011578165,-0.0525069217126831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Co7B11_relaxed.cif,-0.48852435,Sm2Co7B11,4.4,3.6523964735499352
MatterGen-mp20-base,SrLiCeI5_relaxed.cif,1.0006988,-0.0858393386731753,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLiCeI5_relaxed.cif,-1.559637,SrLiCeI5,3.25,1.7853571071357126
MatterGen-mp20-base,SrTl2Au_relaxed.cif,-0.0009977631,-0.3397337560178013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTl2Au_relaxed.cif,-0.3839379,SrTl2Au,8.0,0.0
MatterGen-mp20-base,Sm3InN_relaxed.cif,-0.0013135709,-0.7064257703359048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3InN_relaxed.cif,-0.8996879,Sm3InN,4.8,3.919183588453085
MatterGen-mp20-base,SrIO3_relaxed.cif,0.9958023,-1.4725075457492534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrIO3_relaxed.cif,-1.9467682,SrIO3,2.4,1.9595917942265424
MatterGen-mp20-base,Sr4NCl4_relaxed.cif,1.0002204,-1.374686717338611e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4NCl4_relaxed.cif,-2.2290852,Sr4NCl4,3.5555555555555554,1.640535895581489
MatterGen-mp20-base,SrCa3(Ga2Pd)2_relaxed.cif,-0.00095297396,-0.0246602882166772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa3(Ga2Pd)2_relaxed.cif,-0.63979816,SrCa3(Ga2Pd)2,4.9,2.507987240796891
MatterGen-mp20-base,ScSi2Ni7AsSe_relaxed.cif,-0.00079686195,-2.0651133132020325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScSi2Ni7AsSe_relaxed.cif,-0.5946813,ScSi2Ni7AsSe,7.083333333333333,1.552328000849763
MatterGen-mp20-base,SrMnTlCdCu2SnO7_relaxed.cif,0.0013752133,-9.41404998434294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrMnTlCdCu2SnO7_relaxed.cif,-1.5682509,SrMnTlCdCu2SnO7,3.142857142857143,1.4568627181693672
MatterGen-mp20-base,SmMgNi3_relaxed.cif,-0.0010843277,-0.0680788218255014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmMgNi3_relaxed.cif,-0.33609077,SmMgNi3,5.6,1.9595917942265426
MatterGen-mp20-base,Sm3Ni2Ge5_relaxed.cif,-0.0009991974,-0.0163448878721445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Ni2Ge5_relaxed.cif,-0.7140602,Sm3Ni2Ge5,4.4,2.6907248094147422
MatterGen-mp20-base,SrCeMg2_relaxed.cif,2.8289855e-05,-7.520691425179953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCeMg2_relaxed.cif,0.113123655,SrCeMg2,8.0,0.0
MatterGen-mp20-base,SrPrNd2InO7_relaxed.cif,1.0002804,-1.255259742022916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrPrNd2InO7_relaxed.cif,-3.300382,SrPrNd2InO7,4.333333333333333,1.6499158227686108
MatterGen-mp20-base,Sr(MnAs)2_relaxed.cif,-0.0016768649,-5.150337950683282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr(MnAs)2_relaxed.cif,-0.57277113,Sr(MnAs)2,4.8,1.6000000000000003
MatterGen-mp20-base,Sr2GeRh_relaxed.cif,0.00066860765,-0.0409861990958629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2GeRh_relaxed.cif,-0.6085603,Sr2GeRh,4.25,1.920286436967152
MatterGen-mp20-base,Sr3NdPRu2N5_relaxed.cif,0.99473023,-0.1147560621113161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3NdPRu2N5_relaxed.cif,-0.783865,Sr3NdPRu2N5,2.1666666666666665,1.1426091000668408
MatterGen-mp20-base,Sr5Nd(RuO6)2_relaxed.cif,0.98990464,-2.2064648257868778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5Nd(RuO6)2_relaxed.cif,-2.657791,Sr5Nd(RuO6)2,2.7,2.147091055358389
MatterGen-mp20-base,SrGe3Pd_relaxed.cif,0.0004208386,-0.0794338909496544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGe3Pd_relaxed.cif,-0.5258698,SrGe3Pd,6.8,4.621688003316537
MatterGen-mp20-base,ScMnAl2_relaxed.cif,-0.00053627044,-0.9184464700573228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScMnAl2_relaxed.cif,-0.35847083,ScMnAl2,6.166666666666667,2.91070819942883
MatterGen-mp20-base,Sr3Te5O12_relaxed.cif,0.99971783,-0.1903515275758271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Te5O12_relaxed.cif,-2.109695,Sr3Te5O12,1.95,1.243985530462473
MatterGen-mp20-base,Sr2Ca2PrTl2PbO12_relaxed.cif,0.07108945,-0.9198257339949856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ca2PrTl2PbO12_relaxed.cif,-2.2978816,Sr2Ca2PrTl2PbO12,3.6,1.5297058540778357
MatterGen-mp20-base,ScPt3_relaxed.cif,-0.00024166703,-3.9195344869160987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScPt3_relaxed.cif,-1.0069939,ScPt3,12.0,0.0
MatterGen-mp20-base,Sm3Co2Sn7_relaxed.cif,0.0009675212,-0.4686205967485121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Co2Sn7_relaxed.cif,-0.4849771,Sm3Co2Sn7,3.6666666666666665,2.3921166824012206
MatterGen-mp20-base,Ta2CrH_relaxed.cif,-0.0005590208,-0.1104566272192662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2CrH_relaxed.cif,-0.001670599,Ta2CrH,1.75,0.4330127018922193
MatterGen-mp20-base,ScCuIr2_relaxed.cif,0.0006765835,-1.6379769436858795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScCuIr2_relaxed.cif,-0.50500166,ScCuIr2,8.0,0.0
MatterGen-mp20-base,SmGe3Pt2_relaxed.cif,-1.5571713e-06,-0.0484484360518805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGe3Pt2_relaxed.cif,-0.71746683,SmGe3Pt2,5.75,3.918439315169582
MatterGen-mp20-base,Sr3CeH3O7_relaxed.cif,0.99901414,-0.3996718886347113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3CeH3O7_relaxed.cif,-2.6708856,Sr3CeH3O7,2.142857142857143,1.7261494247992246
MatterGen-mp20-base,Sm2DyIn_relaxed.cif,-8.4940344e-05,-7.626810178301225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2DyIn_relaxed.cif,-0.26265806,Sm2DyIn,12.0,0.0
MatterGen-mp20-base,SrCeHgS3_relaxed.cif,0.9996189,-2.4985227038337845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCeHgS3_relaxed.cif,-1.8168489,SrCeHgS3,4.333333333333333,1.3743685418725535
MatterGen-mp20-base,ScBeB_relaxed.cif,-0.0009651743,-3.253962072607065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScBeB_relaxed.cif,-0.39737254,ScBeB,6.0,4.242640687119285
MatterGen-mp20-base,SrCaBi2S2F_relaxed.cif,0.0051169954,-1.5610535014753215,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCaBi2S2F_relaxed.cif,-1.9531498,SrCaBi2S2F,3.5714285714285716,1.049781318335648
MatterGen-mp20-base,SrGeAu_relaxed.cif,0.0008422509,-0.0725867878822004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGeAu_relaxed.cif,-0.69086015,SrGeAu,6.0,4.242640687119285
MatterGen-mp20-base,Sr2Eu3CoO8_relaxed.cif,-0.0012522414,-0.0189426859780376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Eu3CoO8_relaxed.cif,-2.8132691,Sr2Eu3CoO8,3.0714285714285716,1.386891988496257
MatterGen-mp20-base,SrBi2O7_relaxed.cif,0.9996103,-0.1481469054925824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBi2O7_relaxed.cif,-1.5656137,SrBi2O7,2.85,1.6815171720800235
MatterGen-mp20-base,Si5Ni7_relaxed.cif,2.9243529e-05,-1.7458254274840497,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si5Ni7_relaxed.cif,-0.48410445,Si5Ni7,9.5,3.3541019662496847
MatterGen-mp20-base,Sm2Sb5Ir4_relaxed.cif,0.00028902665,-0.2400243851591104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Sb5Ir4_relaxed.cif,-0.72329724,Sm2Sb5Ir4,5.2727272727272725,3.518545905520659
MatterGen-mp20-base,SmPb2_relaxed.cif,-0.0007924549,-0.3692354796399283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmPb2_relaxed.cif,-0.4023928,SmPb2,8.666666666666666,0.9428090415820634
MatterGen-mp20-base,Sr4CoAg(SbO6)2_relaxed.cif,0.99952114,-0.0876533365925642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4CoAg(SbO6)2_relaxed.cif,-2.2303445,Sr4CoAg(SbO6)2,2.55,1.935846068260594
MatterGen-mp20-base,Sm2Ag6As3PbSe3_relaxed.cif,0.00013249367,-0.0374927551927031,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Ag6As3PbSe3_relaxed.cif,-0.6385593,Sm2Ag6As3PbSe3,4.666666666666667,1.1925695879998879
MatterGen-mp20-base,SiPt4Au3_relaxed.cif,0.0010282733,-0.0631449329847528,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiPt4Au3_relaxed.cif,-0.22836399,SiPt4Au3,3.75,3.832427429188973
MatterGen-mp20-base,Sr2ZrTaO6_relaxed.cif,0.0161912,-0.8325713486234568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2ZrTaO6_relaxed.cif,-3.5539908,Sr2ZrTaO6,3.4,1.7435595774162693
MatterGen-mp20-base,Si3(NiMo)4_relaxed.cif,0.00039855763,-0.0713475600333708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si3(NiMo)4_relaxed.cif,-0.42395872,Si3(NiMo)4,5.181818181818182,2.2489667048823603
MatterGen-mp20-base,SrLaCo3O7_relaxed.cif,0.000195764,-0.2109771089579717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLaCo3O7_relaxed.cif,-2.1604671,SrLaCo3O7,3.4166666666666665,1.8008485654145256
MatterGen-mp20-base,SrAl2SiO8_relaxed.cif,0.99849665,-0.1018080389358524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrAl2SiO8_relaxed.cif,-2.2455168,SrAl2SiO8,2.25,1.1636866703140785
MatterGen-mp20-base,SrCdO3_relaxed.cif,1.0009809,-0.2259703071512574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCdO3_relaxed.cif,-1.8492461,SrCdO3,2.8,1.6613247725836149
MatterGen-mp20-base,Sr4TiCu4O11_relaxed.cif,-0.0010767505,-0.0576086232236555,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4TiCu4O11_relaxed.cif,-2.2603602,Sr4TiCu4O11,2.8,1.2083045973594573
MatterGen-mp20-base,SrCa(ZnGa)2_relaxed.cif,-0.0020416453,-7.429602679226874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa(ZnGa)2_relaxed.cif,-0.42736205,SrCa(ZnGa)2,6.0,4.242640687119285
MatterGen-mp20-base,Sr2CuReO6_relaxed.cif,-0.0014331192,-1.5725670375123462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CuReO6_relaxed.cif,-2.433944,Sr2CuReO6,3.0,1.7320508075688772
MatterGen-mp20-base,Sr3FeO4_relaxed.cif,0.999362,-1.2459177530588308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3FeO4_relaxed.cif,-2.5809054,Sr3FeO4,3.125,1.8328597873268975
MatterGen-mp20-base,SrCo2ClO4_relaxed.cif,-0.0008296557,-0.458921501136654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCo2ClO4_relaxed.cif,-1.7151467,SrCo2ClO4,4.25,1.6393596310755
MatterGen-mp20-base,Sr2LiMn3GeO9_relaxed.cif,0.99521744,-0.1470526826035334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LiMn3GeO9_relaxed.cif,-2.3119352,Sr2LiMn3GeO9,2.25,1.1989578808281798
MatterGen-mp20-base,Sm2InSn5_relaxed.cif,0.00031633303,-5.967827696105406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2InSn5_relaxed.cif,-0.46460256,Sm2InSn5,12.0,0.0
MatterGen-mp20-base,SmGePt_relaxed.cif,-0.00029432774,-6.413747618155837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGePt_relaxed.cif,-1.0536027,SmGePt,6.333333333333333,4.027681991198191
MatterGen-mp20-base,ScBiAu2_relaxed.cif,6.239489e-05,-0.7216800567705304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScBiAu2_relaxed.cif,-0.508901,ScBiAu2,6.25,1.0897247358851685
MatterGen-mp20-base,Sr4MgSn2Ir2Rh_relaxed.cif,7.1041286e-05,-0.0269248648173275,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4MgSn2Ir2Rh_relaxed.cif,-0.53477716,Sr4MgSn2Ir2Rh,3.9,1.445683229480096
MatterGen-mp20-base,SrGa4_relaxed.cif,-0.0014558285,-1.2269307668611933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGa4_relaxed.cif,-0.40376455,SrGa4,6.8,4.621688003316537
MatterGen-mp20-base,SrCdInBiTe6_relaxed.cif,0.99916863,-0.3257500776736181,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCdInBiTe6_relaxed.cif,-0.8085381,SrCdInBiTe6,3.4,1.3564659966250538
MatterGen-mp20-base,Sr3(In2Au)2_relaxed.cif,0.00055766106,-4.069431627984933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3(In2Au)2_relaxed.cif,-0.57535285,Sr3(In2Au)2,6.666666666666667,2.0548046676563256
MatterGen-mp20-base,SrGd(BrO)2_relaxed.cif,0.98772025,-0.7062771412756017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGd(BrO)2_relaxed.cif,-2.9052541,SrGd(BrO)2,4.0,2.0
MatterGen-mp20-base,Sm2AlAu6_relaxed.cif,0.00042943656,-0.0948197572887076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2AlAu6_relaxed.cif,-0.6467375,Sm2AlAu6,5.0,3.5901098714230026
MatterGen-mp20-base,SrTb(BiO4)2_relaxed.cif,0.99170077,-0.0642286173599153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTb(BiO4)2_relaxed.cif,-2.1606176,SrTb(BiO4)2,2.6666666666666665,1.7950549357115013
MatterGen-mp20-base,SmBRh2_relaxed.cif,-0.0012335628,-6.737933189586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmBRh2_relaxed.cif,-0.74426603,SmBRh2,5.5,4.031128874149275
MatterGen-mp20-base,SrCa3Mn3RuO12_relaxed.cif,-0.0014003329,-8.712979123142255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa3Mn3RuO12_relaxed.cif,-2.439785,SrCa3Mn3RuO12,3.45,1.8020821290940099
MatterGen-mp20-base,ScFe2Te4Se_relaxed.cif,-0.00038645416,-0.6692989080416943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScFe2Te4Se_relaxed.cif,-0.47791424,ScFe2Te4Se,4.5,1.5
MatterGen-mp20-base,SrTi5Te8_relaxed.cif,0.0002602823,-0.0405005952524466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTi5Te8_relaxed.cif,-0.99304914,SrTi5Te8,4.714285714285714,1.2777531299998797
MatterGen-mp20-base,SmGa2Ni3_relaxed.cif,-0.0014733747,-0.027992781153228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGa2Ni3_relaxed.cif,-0.51724607,SmGa2Ni3,6.333333333333333,1.3743685418725535
MatterGen-mp20-base,Sr(LiSn)2_relaxed.cif,0.0013207458,-1.1656929461599217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr(LiSn)2_relaxed.cif,-0.53082764,Sr(LiSn)2,6.8,4.621688003316537
MatterGen-mp20-base,SrMgAs_relaxed.cif,0.9766283,-0.1325539367287037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrMgAs_relaxed.cif,-0.92017126,SrMgAs,5.666666666666667,1.699673171197595
MatterGen-mp20-base,Sr2Fe3O7_relaxed.cif,0.536301,-1.4580807007506231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Fe3O7_relaxed.cif,-2.1804385,Sr2Fe3O7,3.0833333333333335,1.6051133570215186
MatterGen-mp20-base,Sr2Mg6Sn_relaxed.cif,-0.001014404,-0.0288664240598034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Mg6Sn_relaxed.cif,-0.17350632,Sr2Mg6Sn,6.444444444444445,2.671292284482513
MatterGen-mp20-base,SrNdMn2O6_relaxed.cif,-0.0020346045,-5.073299332551571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrNdMn2O6_relaxed.cif,-2.7482815,SrNdMn2O6,4.8,3.919183588453085
MatterGen-mp20-base,SrPd3_relaxed.cif,-0.0005405694,-9.28728686800175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrPd3_relaxed.cif,-0.49123394,SrPd3,5.833333333333333,1.7240134054647667
MatterGen-mp20-base,Sr2Ca_relaxed.cif,-0.0020710826,-7.44502040583556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ca_relaxed.cif,0.017573118,Sr2Ca,12.0,0.0
MatterGen-mp20-base,SrCuSn_relaxed.cif,-0.0011850335,-7.790813119164329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCuSn_relaxed.cif,-0.46465003,SrCuSn,6.0,4.242640687119285
MatterGen-mp20-base,SnBiO3_relaxed.cif,0.0012041144,-13.554506769904764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnBiO3_relaxed.cif,-1.6620905,SnBiO3,2.4,0.4898979485566356
MatterGen-mp20-base,SmFeIr4_relaxed.cif,-0.00018275157,-0.99765074427858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmFeIr4_relaxed.cif,-0.38184768,SmFeIr4,7.0,3.1622776601683795
MatterGen-mp20-base,Sm5Ge5(MoC)2_relaxed.cif,0.0007813275,-1.7812261722920465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm5Ge5(MoC)2_relaxed.cif,-0.54272354,Sm5Ge5(MoC)2,2.5714285714285716,1.0497813183356477
MatterGen-mp20-base,SrLiAlGa_relaxed.cif,-0.0015528798,-2.194234247716662,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLiAlGa_relaxed.cif,-0.15245,SrLiAlGa,4.75,3.2691742076555053
MatterGen-mp20-base,Sr2GaHO4_relaxed.cif,0.99850595,-0.1853917547124092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2GaHO4_relaxed.cif,-2.615347,Sr2GaHO4,2.75,2.384848003542364
MatterGen-mp20-base,SrCa4(AgO2)5_relaxed.cif,-0.0012965575,-2.3131203765865682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa4(AgO2)5_relaxed.cif,-1.8458322,SrCa4(AgO2)5,3.7,1.1445523142259597
MatterGen-mp20-base,Sc5Si2Ru2C_relaxed.cif,0.00023310259,-0.0481432210936043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc5Si2Ru2C_relaxed.cif,-0.67947054,Sc5Si2Ru2C,2.8,1.4000000000000001
MatterGen-mp20-base,Sr2CaTlO4_relaxed.cif,0.9987745,-12.288355639001317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2CaTlO4_relaxed.cif,-2.6106756,Sr2CaTlO4,6.0,0.0
MatterGen-mp20-base,SrGa5_relaxed.cif,-0.00047596917,-0.5847140100147764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrGa5_relaxed.cif,-0.35400462,SrGa5,6.888888888888889,1.9404721329525534
MatterGen-mp20-base,Sn5N4_relaxed.cif,-9.577349e-05,-0.9175651340380676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn5N4_relaxed.cif,0.07935378,Sn5N4,2.5555555555555554,1.4989708403591155
MatterGen-mp20-base,SnGe(BiO2)4_relaxed.cif,0.9987904,-0.1080625579087403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnGe(BiO2)4_relaxed.cif,-1.6612601,SnGe(BiO2)4,2.7857142857142856,1.3190132366156706
MatterGen-mp20-base,Sr5CdBCN7_relaxed.cif,1.0002949,-2.507280929821167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5CdBCN7_relaxed.cif,-0.8714944,Sr5CdBCN7,2.1333333333333333,1.203698005684519
MatterGen-mp20-base,Sm2TlCd_relaxed.cif,-0.00081291795,-6.812097029203347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2TlCd_relaxed.cif,-0.34059495,Sm2TlCd,8.0,0.0
MatterGen-mp20-base,SrSmFe2O5_relaxed.cif,0.6461158,-1.8904574972914017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSmFe2O5_relaxed.cif,-2.6528761,SrSmFe2O5,2.888888888888889,1.286204100310025
MatterGen-mp20-base,SrBiO4_relaxed.cif,0.4916804,-1.3155282890033255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrBiO4_relaxed.cif,-1.8724794,SrBiO4,3.3333333333333335,2.494438257849294
MatterGen-mp20-base,SmSiAg_relaxed.cif,0.00041706488,-8.654233751713726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmSiAg_relaxed.cif,-0.5059922,SmSiAg,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Ta2Ni8C_relaxed.cif,-0.00029352307,-1.482656193088164,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2Ni8C_relaxed.cif,-0.2615516,Ta2Ni8C,6.090909090909091,4.165977904505309
MatterGen-mp20-base,Sn6O11_relaxed.cif,0.99968493,-1.4312634675710487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn6O11_relaxed.cif,-2.0261683,Sn6O11,3.6470588235294117,1.3694643208026842
MatterGen-mp20-base,SrB3N5_relaxed.cif,1.0016918,-0.2122879827607755,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrB3N5_relaxed.cif,-1.2010849,SrB3N5,3.3333333333333335,2.449489742783178
MatterGen-mp20-base,SrDyIrO7_relaxed.cif,0.00014080852,-0.2215583325727574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrDyIrO7_relaxed.cif,-2.1317723,SrDyIrO7,2.5,2.29128784747792
MatterGen-mp20-base,Sc4CoBr5_relaxed.cif,0.036918584,-0.0700231869722464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4CoBr5_relaxed.cif,-1.5859194,Sc4CoBr5,3.2,1.5999999999999999
MatterGen-mp20-base,Sc4Ge4Ir3_relaxed.cif,-0.00012422353,-0.0857048393296962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4Ge4Ir3_relaxed.cif,-0.9253824,Sc4Ge4Ir3,5.636363636363637,2.8690425160108184
MatterGen-mp20-base,SrRu2O5_relaxed.cif,-0.0020747557,-3.747485005207776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrRu2O5_relaxed.cif,-1.9150875,SrRu2O5,4.25,3.152380053229623
MatterGen-mp20-base,Sn3Ir_relaxed.cif,0.0010564849,-1.0559658836548085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn3Ir_relaxed.cif,-0.22815043,Sn3Ir,3.5,2.29128784747792
MatterGen-mp20-base,Sm2AlNi3_relaxed.cif,-0.00013085827,-1.2135098960211898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2AlNi3_relaxed.cif,-0.45855492,Sm2AlNi3,8.333333333333334,3.299831645537222
MatterGen-mp20-base,Sr4Cu4O5_relaxed.cif,-0.0009553805,-1.0406903478278715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Cu4O5_relaxed.cif,-1.856535,Sr4Cu4O5,2.4615384615384617,1.9851519847021444
MatterGen-mp20-base,SmGeTe_relaxed.cif,0.00062969327,-0.2449502986201729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGeTe_relaxed.cif,-1.0700817,SmGeTe,5.333333333333333,2.8674417556808756
MatterGen-mp20-base,ScTi7Ga(SnPt2)3_relaxed.cif,-0.0003592819,-0.0059333135447557,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScTi7Ga(SnPt2)3_relaxed.cif,-0.78189147,ScTi7Ga(SnPt2)3,6.444444444444445,2.6081543542901118
MatterGen-mp20-base,Sm2Bi(SbAu)2_relaxed.cif,-0.0007590391,-0.0852180032152195,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Bi(SbAu)2_relaxed.cif,-0.83445513,Sm2Bi(SbAu)2,4.857142857142857,1.7261494247992246
MatterGen-mp20-base,SnGeRu2_relaxed.cif,-0.0004223138,7.402770707163077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnGeRu2_relaxed.cif,-0.18244661,SnGeRu2,8.0,0.0
MatterGen-mp20-base,Sr2GdInO6_relaxed.cif,1.0004239,-4.21342690325338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2GdInO6_relaxed.cif,-2.8146608,Sr2GdInO6,3.2,1.5999999999999999
MatterGen-mp20-base,Sr2BiC_relaxed.cif,8.907169e-05,-1.3943103328623871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2BiC_relaxed.cif,0.4700227,Sr2BiC,6.0,3.6742346141747673
MatterGen-mp20-base,Sr6(SnIr)7_relaxed.cif,0.0005091801,-0.035994663582559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr6(SnIr)7_relaxed.cif,-0.5293359,Sr6(SnIr)7,4.8,2.6570660511172846
MatterGen-mp20-base,Sr7Si5_relaxed.cif,-0.00064648315,-0.5842318853214674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr7Si5_relaxed.cif,-0.40986735,Sr7Si5,3.75,2.3139072294858036
MatterGen-mp20-base,SrLi2As_relaxed.cif,0.9966124,-1.1416095805206696,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLi2As_relaxed.cif,-0.7785889,SrLi2As,6.9375,2.3040385738958453
MatterGen-mp20-base,SrYbZnMoO6_relaxed.cif,0.008545402,-0.1039786836292956,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrYbZnMoO6_relaxed.cif,-2.6315975,SrYbZnMoO6,2.5,1.5329709716755893
MatterGen-mp20-base,SnGe4PO13_relaxed.cif,1.0002679,-0.5460003765031538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnGe4PO13_relaxed.cif,-2.0786726,SnGe4PO13,2.3684210526315788,1.4585691011106334
MatterGen-mp20-base,Sc5HgAs2_relaxed.cif,-0.0015469305,-1.811224400843168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc5HgAs2_relaxed.cif,-0.8517482,Sc5HgAs2,5.0,1.5811388300841898
MatterGen-mp20-base,SrTl2O_relaxed.cif,-0.00040924922,-6.809239136027469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTl2O_relaxed.cif,-1.3912829,SrTl2O,4.0,1.8708286933869707
MatterGen-mp20-base,ScHgO2_relaxed.cif,-0.0025314987,-5.908696795934126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScHgO2_relaxed.cif,-2.6700246,ScHgO2,3.5,1.5
MatterGen-mp20-base,Sr3MgAg2_relaxed.cif,-0.0021364205,-7.613453047403229e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3MgAg2_relaxed.cif,-0.24441135,Sr3MgAg2,4.0,1.632993161855452
MatterGen-mp20-base,SeBrO4_relaxed.cif,0.99688685,-0.8882386962453511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SeBrO4_relaxed.cif,-0.5741768,SeBrO4,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,Sn7PbS12_relaxed.cif,1.0010579,-0.5529724281127294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn7PbS12_relaxed.cif,-0.7631568,Sn7PbS12,2.9,1.57797338380595
MatterGen-mp20-base,Sr2Ta2O7_relaxed.cif,0.99900925,-1.001805491811434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ta2O7_relaxed.cif,-3.5197463,Sr2Ta2O7,2.5454545454545454,1.5587661999529316
MatterGen-mp20-base,Sm2SeS5_relaxed.cif,0.99898493,-0.756199200047234,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2SeS5_relaxed.cif,-1.6598246,Sm2SeS5,2.625,1.7275343701356567
MatterGen-mp20-base,SrP2Au_relaxed.cif,0.003137529,-8.08354538854772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrP2Au_relaxed.cif,-0.6702138,SrP2Au,3.25,1.6393596310755
MatterGen-mp20-base,SrEu2(In3Pd)2_relaxed.cif,-0.00094812363,-0.5980391443144246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrEu2(In3Pd)2_relaxed.cif,-0.55842507,SrEu2(In3Pd)2,5.090909090909091,2.3531234737354154
MatterGen-mp20-base,SrLiSi2_relaxed.cif,0.0014105663,-0.0705254017792197,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLiSi2_relaxed.cif,-0.38486195,SrLiSi2,4.25,2.277608394786075
MatterGen-mp20-base,SrCa2N2_relaxed.cif,0.9983189,-0.8850746454090985,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa2N2_relaxed.cif,-0.8002583,SrCa2N2,3.6,1.2000000000000002
MatterGen-mp20-base,SrAl2S3_relaxed.cif,1.0009204,-0.8361496039992596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrAl2S3_relaxed.cif,-1.6418672,SrAl2S3,3.3333333333333335,1.49071198499986
MatterGen-mp20-base,Sn5BPt6_relaxed.cif,0.00075330585,-0.0258299949616683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn5BPt6_relaxed.cif,-0.48285052,Sn5BPt6,3.6666666666666665,2.4608038433722337
MatterGen-mp20-base,Sm2Sn2B4IrPt11_relaxed.cif,-0.0010667779,-0.0234087893221809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Sn2B4IrPt11_relaxed.cif,-0.60892856,Sm2Sn2B4IrPt11,3.4,2.3748684174075834
MatterGen-mp20-base,Sm2(NiB)5_relaxed.cif,-0.0022735186,-0.05979565324769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2(NiB)5_relaxed.cif,-0.47172552,Sm2(NiB)5,3.6666666666666665,2.656229575084871
MatterGen-mp20-base,Sm2Ni3P4_relaxed.cif,-0.0013338476,-1.2997768803058946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2Ni3P4_relaxed.cif,-1.0017118,Sm2Ni3P4,4.444444444444445,1.1653431646335017
MatterGen-mp20-base,ScPd2Au_relaxed.cif,0.00018177554,-1.889831651817922,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScPd2Au_relaxed.cif,-0.80306864,ScPd2Au,8.0,0.0
MatterGen-mp20-base,Si3Rh2_relaxed.cif,0.001182057,-0.4300835697962148,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si3Rh2_relaxed.cif,-0.35851097,Si3Rh2,3.2,1.16619037896906
MatterGen-mp20-base,Sc4GaP2C_relaxed.cif,-0.0010799952,-2.117871919746043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc4GaP2C_relaxed.cif,-1.0357472,Sc4GaP2C,4.875,1.4523687548277813
MatterGen-mp20-base,SrCdTeMo2Cl2O13_relaxed.cif,0.9990121,-0.4692333323738424,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCdTeMo2Cl2O13_relaxed.cif,-1.6282402,SrCdTeMo2Cl2O13,1.75,1.1779218989389746
MatterGen-mp20-base,ScTiOs2_relaxed.cif,-0.00070136786,-1.2333080996678597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScTiOs2_relaxed.cif,-0.5761948,ScTiOs2,8.0,0.0
MatterGen-mp20-base,SiMo_relaxed.cif,0.0005516298,-0.1358232198429405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiMo_relaxed.cif,-0.37459373,SiMo,6.0,0.0
MatterGen-mp20-base,Sm4Zn3Co(NiGe)4_relaxed.cif,-0.0010263994,-0.0573664100032946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm4Zn3Co(NiGe)4_relaxed.cif,-0.5741795,Sm4Zn3Co(NiGe)4,4.8125,2.766286997041341
MatterGen-mp20-base,SiHgPd3_relaxed.cif,2.3141503e-05,-0.6686543688665824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiHgPd3_relaxed.cif,-0.4575359,SiHgPd3,4.0,2.0976176963403033
MatterGen-mp20-base,ScH4SO6_relaxed.cif,0.99864936,-2.4686434377015214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScH4SO6_relaxed.cif,-2.0495718,ScH4SO6,1.4166666666666667,0.7592027982620247
MatterGen-mp20-base,Ta2FeTe4_relaxed.cif,0.000826709,-0.6746487452522268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Ta2FeTe4_relaxed.cif,-0.5417752,Ta2FeTe4,2.5714285714285716,1.9166296949998198
MatterGen-mp20-base,Sn4Te5_relaxed.cif,0.9978976,-9.073262890738413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn4Te5_relaxed.cif,-0.31454796,Sn4Te5,5.333333333333333,1.247219128924647
MatterGen-mp20-base,Sr3Cd2As3_relaxed.cif,0.99796546,-5.890314719673341e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Cd2As3_relaxed.cif,-0.87702036,Sr3Cd2As3,4.5,1.9364916731037085
MatterGen-mp20-base,SrLa3ErCu2S4O5_relaxed.cif,0.99985075,-0.1222009760923304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa3ErCu2S4O5_relaxed.cif,-2.6527352,SrLa3ErCu2S4O5,2.5625,1.539835624344365
MatterGen-mp20-base,Sr2NdCuSe4_relaxed.cif,1.0001426,-0.0349347796788096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2NdCuSe4_relaxed.cif,-1.8870956,Sr2NdCuSe4,4.25,1.920286436967152
MatterGen-mp20-base,Sr4Pr2(NO)3_relaxed.cif,0.9775646,-0.0494067887541469,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4Pr2(NO)3_relaxed.cif,-2.046199,Sr4Pr2(NO)3,4.666666666666667,1.5456030825826172
MatterGen-mp20-base,SmSi5Ir3_relaxed.cif,0.0013014674,-1.427131253581228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmSi5Ir3_relaxed.cif,-0.7805773,SmSi5Ir3,5.222222222222222,1.314684396244359
MatterGen-mp20-base,Sr3ReO6_relaxed.cif,-0.001998961,-1.4422141537687836,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3ReO6_relaxed.cif,-2.875858,Sr3ReO6,3.2,2.749545416973504
MatterGen-mp20-base,SiGe2_relaxed.cif,0.90798676,-1.5399266133792912e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SiGe2_relaxed.cif,0.023890615,SiGe2,4.0,0.0
MatterGen-mp20-base,Sr3Sn2Ge7P6_relaxed.cif,0.00016752258,-0.6657886393799487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Sn2Ge7P6_relaxed.cif,-0.33679575,Sr3Sn2Ge7P6,3.388888888888889,1.5683993570547892
MatterGen-mp20-base,Sn4GeRu_relaxed.cif,-0.00026338175,-6.400158924585826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sn4GeRu_relaxed.cif,-0.15504812,Sn4GeRu,3.6666666666666665,1.247219128924647
MatterGen-mp20-base,Sr2Ga6AgAu_relaxed.cif,-0.0009948611,-0.0045987004547603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ga6AgAu_relaxed.cif,-0.42920515,Sr2Ga6AgAu,6.4,3.104834939252005
MatterGen-mp20-base,Sm(CuSi)2_relaxed.cif,-0.00026447326,-1.295165048495037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm(CuSi)2_relaxed.cif,-0.57628626,Sm(CuSi)2,6.8,4.621688003316537
MatterGen-mp20-base,Sr3Ti(ClO2)2_relaxed.cif,0.9998188,-1.383511077176228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3Ti(ClO2)2_relaxed.cif,-3.249857,Sr3Ti(ClO2)2,2.7,1.4866068747318506
MatterGen-mp20-base,SrHfZr2F12_relaxed.cif,1.0014133,-0.700133755298751,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrHfZr2F12_relaxed.cif,-4.1333513,SrHfZr2F12,2.125,1.899835519196333
MatterGen-mp20-base,SrCa2In4Pd3_relaxed.cif,-0.0015147105,-0.5789581421881057,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCa2In4Pd3_relaxed.cif,-0.63785183,SrCa2In4Pd3,5.3,2.0024984394500787
MatterGen-mp20-base,Sm2InRh_relaxed.cif,-0.00039616227,-0.9167105886667712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2InRh_relaxed.cif,-0.58525306,Sm2InRh,7.0,3.3166247903554
MatterGen-mp20-base,Si3IrOs3Rh2_relaxed.cif,0.0002312176,-0.1277383633264508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Si3IrOs3Rh2_relaxed.cif,-0.4041695,Si3IrOs3Rh2,5.777777777777778,1.617802197617893
MatterGen-mp20-base,ScAl(VFe4)2_relaxed.cif,-0.0005404912,-8.924940114692942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScAl(VFe4)2_relaxed.cif,-0.16674127,ScAl(VFe4)2,7.416666666666667,0.9537935951882996
MatterGen-mp20-base,SmGa5Pd_relaxed.cif,-0.00034749508,-0.5828532263849285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGa5Pd_relaxed.cif,-0.51509905,SmGa5Pd,6.0,2.8284271247461903
MatterGen-mp20-base,SrTb2Ti2Se2O7_relaxed.cif,0.99982524,-1.9188468581851663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrTb2Ti2Se2O7_relaxed.cif,-3.031425,SrTb2Ti2Se2O7,2.2857142857142856,1.7899948694488097
MatterGen-mp20-base,Sm3Ga7Ni2_relaxed.cif,-0.00094637275,-0.0570265344717675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Ga7Ni2_relaxed.cif,-0.6016261,Sm3Ga7Ni2,5.583333333333333,2.9568658332016953
MatterGen-mp20-base,Sr3I2N3_relaxed.cif,0.9994308,-1.118927704058675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3I2N3_relaxed.cif,-1.1035193,Sr3I2N3,2.5,1.224744871391589
MatterGen-mp20-base,Sr2Ga7Pt_relaxed.cif,-0.0006784946,-0.0197328788765968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2Ga7Pt_relaxed.cif,-0.56891865,Sr2Ga7Pt,6.8,4.621688003316537
MatterGen-mp20-base,SrPrYFe2Ru2O13_relaxed.cif,0.00037303567,-0.0816760074087235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrPrYFe2Ru2O13_relaxed.cif,-2.1021855,SrPrYFe2Ru2O13,3.6,2.0346989949375804
MatterGen-mp20-base,Sm2HoSn_relaxed.cif,0.0007548444,-4.928661499428996e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2HoSn_relaxed.cif,-0.4510035,Sm2HoSn,12.0,0.0
MatterGen-mp20-base,ScSiGe_relaxed.cif,-0.00073262304,-1.0207967699772589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScSiGe_relaxed.cif,-0.53413844,ScSiGe,6.666666666666667,3.39934634239519
MatterGen-mp20-base,Sm4InCo4_relaxed.cif,-0.0014078245,-0.0056028918763807,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm4InCo4_relaxed.cif,-0.17063615,Sm4InCo4,3.0555555555555554,0.7797593804232333
MatterGen-mp20-base,Sr5EuZnAs2O11_relaxed.cif,0.00039692968,-0.815440364163964,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr5EuZnAs2O11_relaxed.cif,-2.7486186,Sr5EuZnAs2O11,2.0,1.224744871391589
MatterGen-mp20-base,Sr4NiBi6O_relaxed.cif,-0.0005426593,-0.1390043207546283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4NiBi6O_relaxed.cif,-0.9207779,Sr4NiBi6O,5.5,4.5
MatterGen-mp20-base,Sr2LiLaHfO5_relaxed.cif,0.9989897,-2.267881536282036,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2LiLaHfO5_relaxed.cif,-3.0895202,Sr2LiLaHfO5,3.4,1.9078784028338913
MatterGen-mp20-base,ScNb3(PbO6)2_relaxed.cif,0.99972653,-2.674087521403327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/ScNb3(PbO6)2_relaxed.cif,-2.75598,ScNb3(PbO6)2,2.6666666666666665,1.247219128924647
MatterGen-mp20-base,Sr3N2_relaxed.cif,-0.0012275651,-1.0144927413896082e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr3N2_relaxed.cif,-0.7074543,Sr3N2,4.8,0.9797958971132712
MatterGen-mp20-base,Sr4ReO7_relaxed.cif,-0.002014134,-0.3709578913905664,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr4ReO7_relaxed.cif,-2.9119885,Sr4ReO7,2.1666666666666665,1.724013405464767
MatterGen-mp20-base,SrLa2Cu3O10_relaxed.cif,0.0006125644,-1.9725564171017056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLa2Cu3O10_relaxed.cif,-2.0669088,SrLa2Cu3O10,2.875,2.2043990110685496
MatterGen-mp20-base,Sr2MnRhO6_relaxed.cif,-0.003041353,-1.5516825412356016e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2MnRhO6_relaxed.cif,-2.2888346,Sr2MnRhO6,3.0,1.5491933384829668
MatterGen-mp20-base,SrCdSnP3Au_relaxed.cif,1.0007114,-0.1151634141130548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCdSnP3Au_relaxed.cif,-0.42483994,SrCdSnP3Au,3.857142857142857,0.9897433186107869
MatterGen-mp20-base,SmCu2Ni9_relaxed.cif,2.2612512e-06,-0.0317765451968376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmCu2Ni9_relaxed.cif,-0.083096884,SmCu2Ni9,8.416666666666666,2.0598678490513795
MatterGen-mp20-base,SrScTaBiO7_relaxed.cif,0.99806035,-3.388031244059723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrScTaBiO7_relaxed.cif,-2.865167,SrScTaBiO7,3.5454545454545454,1.8763424945954812
MatterGen-mp20-base,SnH(SO4)2_relaxed.cif,0.9984374,-5.1738686533982285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SnH(SO4)2_relaxed.cif,-1.7825704,SnH(SO4)2,1.8333333333333333,1.4624940645653537
MatterGen-mp20-base,SmHo2Ga_relaxed.cif,-0.001256831,-0.6695173130334409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmHo2Ga_relaxed.cif,-0.24467021,SmHo2Ga,12.0,0.0
MatterGen-mp20-base,Sr6Os2CN7_relaxed.cif,-0.0002581179,-0.4129376357963705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr6Os2CN7_relaxed.cif,-0.5410604,Sr6Os2CN7,3.25,1.9525624189766635
MatterGen-mp20-base,SmGdIn2_relaxed.cif,-0.00048113614,-6.249702541401405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmGdIn2_relaxed.cif,-0.5064156,SmGdIn2,8.0,0.0
MatterGen-mp20-base,SmCdSb_relaxed.cif,-0.0005892515,-0.4456397835391028,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmCdSb_relaxed.cif,-0.6421682,SmCdSb,6.666666666666667,5.185449728701348
MatterGen-mp20-base,Sm2In4Ni3_relaxed.cif,-0.0007035583,-0.0288362697715099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm2In4Ni3_relaxed.cif,-0.4057324,Sm2In4Ni3,4.222222222222222,1.3966450099973928
MatterGen-mp20-base,Sc7In_relaxed.cif,-0.0011289306,-0.048443744239868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc7In_relaxed.cif,-0.06675998,Sc7In,11.75,0.4330127018922193
MatterGen-mp20-base,SrCl2_relaxed.cif,1.0001036,-0.1656505207153936,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCl2_relaxed.cif,-2.8571198,SrCl2,4.0,1.4142135623730951
MatterGen-mp20-base,SmAl3_relaxed.cif,-5.044788e-05,-1.198769786815197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmAl3_relaxed.cif,-0.32401913,SmAl3,12.0,0.0
MatterGen-mp20-base,Sc5Cu3BO11_relaxed.cif,0.004956074,-0.1491797806993452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sc5Cu3BO11_relaxed.cif,-2.9272566,Sc5Cu3BO11,3.0,1.378404875209022
MatterGen-mp20-base,SmMgCu8_relaxed.cif,-0.0009123981,-6.657816545562538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmMgCu8_relaxed.cif,-0.09488333,SmMgCu8,6.8,1.469693845669907
MatterGen-mp20-base,SmMn5O10_relaxed.cif,0.84405816,-1.9577173966335986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SmMn5O10_relaxed.cif,-2.1714792,SmMn5O10,3.375,1.6153559979150107
MatterGen-mp20-base,SrSnAu_relaxed.cif,-0.00010531396,-0.0191731246040304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrSnAu_relaxed.cif,-0.73602223,SrSnAu,4.555555555555555,3.337034981706935
MatterGen-mp20-base,SrCaZrInO6_relaxed.cif,0.99942005,-2.177308839121365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrCaZrInO6_relaxed.cif,-3.0895374,SrCaZrInO6,3.4,1.7435595774162693
MatterGen-mp20-base,Sr2TlHg2_relaxed.cif,-0.0013577268,-0.3922873186673553,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sr2TlHg2_relaxed.cif,-0.46938598,Sr2TlHg2,5.2,3.4292856398964493
MatterGen-mp20-base,SrLaNdRuO8_relaxed.cif,0.22467424,-0.0562363255746339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/SrLaNdRuO8_relaxed.cif,-2.6045234,SrLaNdRuO8,2.4166666666666665,1.2555432644432805
MatterGen-mp20-base,Sm3Ge5Rh2_relaxed.cif,4.0903687e-06,-0.0336483717978597,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part0/Sm3Ge5Rh2_relaxed.cif,-0.81771886,Sm3Ge5Rh2,5.05,3.4709508783617204
MatterGen-mp20-base,V2PbO5_relaxed.cif,0.99887824,-0.5741908252434582,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2PbO5_relaxed.cif,-2.275576,V2PbO5,2.125,1.7633419974582356
MatterGen-mp20-base,Y5Co5Si9_relaxed.cif,0.0006837025,-0.1062652376271172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Co5Si9_relaxed.cif,-0.7429663,Y5Co5Si9,5.421052631578948,2.034331377903967
MatterGen-mp20-base,ZrMn3AlGa_relaxed.cif,-0.00028663874,-1.1858720998214072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMn3AlGa_relaxed.cif,-0.17525971,ZrMn3AlGa,8.166666666666666,0.3726779962499649
MatterGen-mp20-base,YbTlPd2_relaxed.cif,-0.001388479,-0.4167782525686998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTlPd2_relaxed.cif,-0.64300674,YbTlPd2,8.0,0.0
MatterGen-mp20-base,Y4SiSn2GeRh2_relaxed.cif,0.0004274845,-0.8324565604587109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4SiSn2GeRh2_relaxed.cif,-0.9384997,Y4SiSn2GeRh2,3.6,2.244994432064365
MatterGen-mp20-base,Zr5Co6SnGe4_relaxed.cif,0.00041830912,-0.0093694737020567,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5Co6SnGe4_relaxed.cif,-0.5551318,Zr5Co6SnGe4,6.125,3.179524335494226
MatterGen-mp20-base,Zn5Sn3S10_relaxed.cif,1.000017,-0.15827875060485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn5Sn3S10_relaxed.cif,-0.96149826,Zn5Sn3S10,3.2222222222222223,0.7114582486036499
MatterGen-mp20-base,YbAl5Ag7_relaxed.cif,-0.00034361333,-0.3654667498023214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbAl5Ag7_relaxed.cif,-0.17397031,YbAl5Ag7,7.230769230769231,2.832608098387995
MatterGen-mp20-base,Zn2CoCu_relaxed.cif,-0.0016296804,-0.5968280330806097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2CoCu_relaxed.cif,-0.009903729,Zn2CoCu,8.0,0.0
MatterGen-mp20-base,Zr2SnIr_relaxed.cif,0.00063401833,-0.0545788761192394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2SnIr_relaxed.cif,-0.78723013,Zr2SnIr,4.75,3.766629793329841
MatterGen-mp20-base,Zr2Ta2AlSnN4O_relaxed.cif,0.0006854236,-1.9632730772881537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Ta2AlSnN4O_relaxed.cif,-1.3279892,Zr2Ta2AlSnN4O,4.2727272727272725,1.8630819574472
MatterGen-mp20-base,Yb3Al3Ge2_relaxed.cif,0.0006565824,-1.5449370996904549e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Al3Ge2_relaxed.cif,-0.5212972,Yb3Al3Ge2,6.0,3.122498999199199
MatterGen-mp20-base,Zn(Cd2Te3)2_relaxed.cif,0.99811816,-1.430612181621426,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn(Cd2Te3)2_relaxed.cif,-0.42335978,Zn(Cd2Te3)2,3.6363636363636362,0.6428243465332251
MatterGen-mp20-base,V2Mo_relaxed.cif,-0.0013147295,-1.0008797756599865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2Mo_relaxed.cif,-0.08428867,V2Mo,8.0,0.0
MatterGen-mp20-base,Zn3CdSe5_relaxed.cif,0.9991336,-0.2339896033353656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3CdSe5_relaxed.cif,-0.5458624,Zn3CdSe5,3.5555555555555554,1.1653431646335017
MatterGen-mp20-base,ZnSn7S10_relaxed.cif,0.9994347,-1.931530192841043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnSn7S10_relaxed.cif,-0.8053764,ZnSn7S10,3.111111111111111,1.286204100310025
MatterGen-mp20-base,Yb(SiNi)2_relaxed.cif,-5.930662e-06,-2.0084798100773178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb(SiNi)2_relaxed.cif,-0.72117794,Yb(SiNi)2,6.8,4.621688003316537
MatterGen-mp20-base,YSc(Si3Ni2)2_relaxed.cif,-0.00025651976,-2.2912465785304788,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YSc(Si3Ni2)2_relaxed.cif,-0.66748,YSc(Si3Ni2)2,5.166666666666667,3.261730965130154
MatterGen-mp20-base,Y2H(ClO)2_relaxed.cif,1.000308,-1.832088937452588,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2H(ClO)2_relaxed.cif,-2.8077202,Y2H(ClO)2,5.142857142857143,1.8070158058105026
MatterGen-mp20-base,YErAlCo2Si3_relaxed.cif,0.00024156272,-0.4733784400811292,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YErAlCo2Si3_relaxed.cif,-0.74454486,YErAlCo2Si3,5.5,3.8078865529319543
MatterGen-mp20-base,WBrO2_relaxed.cif,0.9980459,-4.578042142194321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/WBrO2_relaxed.cif,-1.6340684,WBrO2,2.625,0.6959705453537527
MatterGen-mp20-base,Y3CoSiGe_relaxed.cif,-0.0004963577,-0.4607466391763013,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3CoSiGe_relaxed.cif,-0.62983894,Y3CoSiGe,5.166666666666667,2.4094720491334933
MatterGen-mp20-base,ZrTa3_relaxed.cif,0.0017412975,-6.868467174743068e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTa3_relaxed.cif,-0.03453453,ZrTa3,8.0,0.0
MatterGen-mp20-base,Y3MoS7O_relaxed.cif,0.99986887,-0.427791105876864,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3MoS7O_relaxed.cif,-2.0042095,Y3MoS7O,3.1666666666666665,2.1147629234082532
MatterGen-mp20-base,YB7Rh10_relaxed.cif,-0.0014386252,-0.0443157518189125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YB7Rh10_relaxed.cif,-0.46948594,YB7Rh10,4.388888888888889,1.799348304522405
MatterGen-mp20-base,YbCu2Pb_relaxed.cif,-0.0006258413,-3.2270009258614376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCu2Pb_relaxed.cif,-0.23224375,YbCu2Pb,8.0,0.0
MatterGen-mp20-base,YSb3Pd_relaxed.cif,-0.00156077,-0.0175431628814123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YSb3Pd_relaxed.cif,-0.69283485,YSb3Pd,7.2,2.227105745132009
MatterGen-mp20-base,Zr3Co2Ge3_relaxed.cif,0.00024259463,-1.2753380766361633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Co2Ge3_relaxed.cif,-0.7334939,Zr3Co2Ge3,6.25,1.299038105676658
MatterGen-mp20-base,Zr2Nb2Si3Ru5_relaxed.cif,0.0005998835,-0.1150643888978007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Nb2Si3Ru5_relaxed.cif,-0.6523398,Zr2Nb2Si3Ru5,8.5,3.547299442298794
MatterGen-mp20-base,Yb7Ge6Pd5_relaxed.cif,0.00019092858,-0.0282011768329847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb7Ge6Pd5_relaxed.cif,-0.8592751,Yb7Ge6Pd5,4.166666666666667,2.1921577396609844
MatterGen-mp20-base,Zr5NbGa4_relaxed.cif,0.0006935634,-0.0244587993271833,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5NbGa4_relaxed.cif,-0.5075966,Zr5NbGa4,7.2,1.8330302779823362
MatterGen-mp20-base,YCr2AsC_relaxed.cif,0.00019974634,-1.6422332924750496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCr2AsC_relaxed.cif,-0.4832965,YCr2AsC,3.3,1.6155494421403513
MatterGen-mp20-base,Y2HfMn7Al2_relaxed.cif,-0.0021359995,-0.0118357015688281,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2HfMn7Al2_relaxed.cif,-0.21189108,Y2HfMn7Al2,5.416666666666667,1.9773017529507786
MatterGen-mp20-base,YMgSe3_relaxed.cif,1.001496,-0.0509575053591893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMgSe3_relaxed.cif,-1.5644879,YMgSe3,4.3,1.1874342087037917
MatterGen-mp20-base,YbAl9SiC7_relaxed.cif,0.0026327446,-2.9480186021528048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbAl9SiC7_relaxed.cif,-0.03507203,YbAl9SiC7,3.6666666666666665,1.2472191289246473
MatterGen-mp20-base,ZrBr2O_relaxed.cif,0.0019640997,-0.2686233598467595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrBr2O_relaxed.cif,-2.2083127,ZrBr2O,2.25,0.6614378277661477
MatterGen-mp20-base,Zr7TiAlFe5_relaxed.cif,-5.1766634e-05,-0.032663034248849,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr7TiAlFe5_relaxed.cif,-0.2278021,Zr7TiAlFe5,2.7142857142857144,1.2777531299998799
MatterGen-mp20-base,Y2AsP_relaxed.cif,-0.0024762042,-1.0912733000135277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2AsP_relaxed.cif,-1.5666559,Y2AsP,6.0,0.0
MatterGen-mp20-base,YbCu3Ni2_relaxed.cif,-0.00051386654,-1.0027881093023777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCu3Ni2_relaxed.cif,-0.25319394,YbCu3Ni2,7.0,1.0
MatterGen-mp20-base,Zr2BiPd_relaxed.cif,-0.00028907135,-1.7879794335576475,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2BiPd_relaxed.cif,-0.50481796,Zr2BiPd,10.0,1.4142135623730951
MatterGen-mp20-base,Zr2Sb2N3O_relaxed.cif,0.99910593,-1.47199846713505,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Sb2N3O_relaxed.cif,-0.9444555,Zr2Sb2N3O,3.5,0.8660254037844386
MatterGen-mp20-base,ZrMo5As6_relaxed.cif,0.00020834804,-0.1001320859712465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMo5As6_relaxed.cif,-0.3974967,ZrMo5As6,4.666666666666667,0.6236095644623235
MatterGen-mp20-base,YRh10Pb_relaxed.cif,-0.002210237,-4.01058923866356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YRh10Pb_relaxed.cif,-0.19172539,YRh10Pb,12.0,0.0
MatterGen-mp20-base,YbAg4_relaxed.cif,-0.00085439533,-7.156769476098787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbAg4_relaxed.cif,-0.25088513,YbAg4,12.0,0.0
MatterGen-mp20-base,Zn5S6_relaxed.cif,1.0005143,-1.2223344340437506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn5S6_relaxed.cif,-1.029104,Zn5S6,3.6363636363636362,0.48104569292083466
MatterGen-mp20-base,ZnCuAgP2_relaxed.cif,0.001675263,-0.1440327038051343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCuAgP2_relaxed.cif,0.002038449,ZnCuAgP2,4.6,2.244994432064365
MatterGen-mp20-base,Zr2CrCo_relaxed.cif,-0.00036983937,-6.325694247831148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2CrCo_relaxed.cif,-0.031962752,Zr2CrCo,8.0,0.0
MatterGen-mp20-base,YbEr3_relaxed.cif,0.00014874339,1.6032074059544846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbEr3_relaxed.cif,0.1153318,YbEr3,12.0,0.0
MatterGen-mp20-base,Y6S8O_relaxed.cif,0.9993564,-0.0402215305885394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y6S8O_relaxed.cif,-2.6310267,Y6S8O,3.8,1.557776192739723
MatterGen-mp20-base,Y2Si2IrRh_relaxed.cif,0.00023563951,7.449283284849425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Si2IrRh_relaxed.cif,-1.0841315,Y2Si2IrRh,6.0,4.242640687119285
MatterGen-mp20-base,Y6NiAs(HPd3)3_relaxed.cif,-0.0005610399,-0.1902342821504916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y6NiAs(HPd3)3_relaxed.cif,-0.8378204,Y6NiAs(HPd3)3,5.4,3.2465366161495854
MatterGen-mp20-base,VSb_relaxed.cif,0.00066797435,-1.270945990853936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VSb_relaxed.cif,-0.07454605,VSb,7.0,1.0
MatterGen-mp20-base,YMg8Zn3_relaxed.cif,-0.0011858493,-0.662858297218878,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMg8Zn3_relaxed.cif,-0.14392883,YMg8Zn3,8.0,2.160246899469287
MatterGen-mp20-base,YbLu3(CO3)4_relaxed.cif,1.0026939,-1.0172151760424308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbLu3(CO3)4_relaxed.cif,-2.8106833,YbLu3(CO3)4,2.4,2.03469899493758
MatterGen-mp20-base,VAg2S3_relaxed.cif,0.0022197664,-0.1835854433705226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VAg2S3_relaxed.cif,-0.774523,VAg2S3,3.6666666666666665,1.247219128924647
MatterGen-mp20-base,Yb2Ir_relaxed.cif,-0.00087206066,-6.314792090062635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Ir_relaxed.cif,-0.5304169,Yb2Ir,5.333333333333333,1.247219128924647
MatterGen-mp20-base,YIn2Sn_relaxed.cif,0.00163766,-1.3423513221253902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YIn2Sn_relaxed.cif,-0.44896138,YIn2Sn,12.0,0.0
MatterGen-mp20-base,V8Co2N_relaxed.cif,-0.0022450686,-2.722256569869854e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V8Co2N_relaxed.cif,-0.41937533,V8Co2N,5.454545454545454,3.0559520570857477
MatterGen-mp20-base,Zr3Ga7Ni6_relaxed.cif,-6.120652e-05,-0.0448702693292694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Ga7Ni6_relaxed.cif,-0.5419507,Zr3Ga7Ni6,6.4375,1.6571341979453564
MatterGen-mp20-base,Y3Ag3Sn4_relaxed.cif,0.0009559095,-2.3389308338959447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Ag3Sn4_relaxed.cif,-0.5266126,Y3Ag3Sn4,6.4,3.6660605559646724
MatterGen-mp20-base,Zn2Ga2Te4S_relaxed.cif,0.99409175,-1.1385510019042364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2Ga2Te4S_relaxed.cif,-0.6454836,Zn2Ga2Te4S,3.0,1.632993161855452
MatterGen-mp20-base,V2Si3O10_relaxed.cif,0.999558,-0.7574270773933033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2Si3O10_relaxed.cif,-2.8305957,V2Si3O10,2.2666666666666666,1.18133634311129
MatterGen-mp20-base,Y2Fe7B3_relaxed.cif,-0.0008278005,-0.461608635170157,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Fe7B3_relaxed.cif,-0.28185472,Y2Fe7B3,2.6666666666666665,1.5986105077709065
MatterGen-mp20-base,V6O11F3_relaxed.cif,0.9997847,-0.2595714140014559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V6O11F3_relaxed.cif,-2.5165985,V6O11F3,2.0,0.8366600265340756
MatterGen-mp20-base,Zr5Cr_relaxed.cif,0.0014690422,-0.1214514516361059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5Cr_relaxed.cif,0.031241208,Zr5Cr,4.666666666666667,1.7950549357115013
MatterGen-mp20-base,Yb2SnSb3_relaxed.cif,5.58272e-05,-0.9181007061784962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2SnSb3_relaxed.cif,-0.6468913,Yb2SnSb3,6.0,3.265986323710904
MatterGen-mp20-base,VFe11_relaxed.cif,-0.0018064305,-2.0653120009453626e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VFe11_relaxed.cif,-0.074320585,VFe11,8.0,0.0
MatterGen-mp20-base,Zr5Ni2P5_relaxed.cif,2.304092e-05,-0.1480794991732002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5Ni2P5_relaxed.cif,-1.2081321,Zr5Ni2P5,4.333333333333333,1.6499158227686108
MatterGen-mp20-base,Zr5Sn3Rh2_relaxed.cif,0.0006860979,-1.0109618783608307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5Sn3Rh2_relaxed.cif,-0.69178855,Zr5Sn3Rh2,5.15,2.515452245621053
MatterGen-mp20-base,Zn2Ni7B_relaxed.cif,-0.00017837808,-7.527161722967146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2Ni7B_relaxed.cif,-0.18431747,Zn2Ni7B,6.8,4.190465367951393
MatterGen-mp20-base,Zr2Al3Rh7_relaxed.cif,-0.00092016906,2.9707124915098042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Al3Rh7_relaxed.cif,-0.9578996,Zr2Al3Rh7,8.0,1.9148542155126762
MatterGen-mp20-base,YMn11_relaxed.cif,-0.0029558502,-1.7250932701470472e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMn11_relaxed.cif,-0.029907078,YMn11,5.333333333333333,1.247219128924647
MatterGen-mp20-base,YbYRh2_relaxed.cif,-0.0011352822,-6.825670704356765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbYRh2_relaxed.cif,-0.75186217,YbYRh2,8.0,0.0
MatterGen-mp20-base,Y3Lu_relaxed.cif,-0.0006578043,-0.3141573335389538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Lu_relaxed.cif,0.009124026,Y3Lu,12.0,0.0
MatterGen-mp20-base,Zr3ScO5_relaxed.cif,-0.0022857487,-1.8609511837156054e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3ScO5_relaxed.cif,-3.0748398,Zr3ScO5,5.777777777777778,0.7856742013183862
MatterGen-mp20-base,Y3Pd5S8_relaxed.cif,0.99856913,-0.3880902829798182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Pd5S8_relaxed.cif,-1.3588119,Y3Pd5S8,3.3125,1.6476782908080085
MatterGen-mp20-base,YbHgAu2_relaxed.cif,0.0007063858,-0.5491326771452367,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbHgAu2_relaxed.cif,-0.5710083,YbHgAu2,8.0,0.0
MatterGen-mp20-base,VS4_relaxed.cif,0.9996481,-0.0709720661012386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VS4_relaxed.cif,-0.9450568,VS4,2.2,0.9797958971132713
MatterGen-mp20-base,Zr2Cu2TePSe_relaxed.cif,-0.001130417,-1.143155700250349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Cu2TePSe_relaxed.cif,-0.8297411,Zr2Cu2TePSe,4.285714285714286,1.4846149779161806
MatterGen-mp20-base,Zr7Si6PW4_relaxed.cif,0.0016990565,-0.0310482117831128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr7Si6PW4_relaxed.cif,-0.7060636,Zr7Si6PW4,5.388888888888889,1.603429965517979
MatterGen-mp20-base,V2O2F5_relaxed.cif,1.002334,-0.4436211711041992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2O2F5_relaxed.cif,-2.7573254,V2O2F5,1.5555555555555556,0.7617394000445605
MatterGen-mp20-base,Zn3Te5O12_relaxed.cif,0.99726605,-0.2220604776299395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Te5O12_relaxed.cif,-1.5564073,Zn3Te5O12,2.5,1.0723805294763609
MatterGen-mp20-base,YbCuBi_relaxed.cif,-0.0009683147,-0.3615368293683835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCuBi_relaxed.cif,-0.52332157,YbCuBi,6.333333333333333,3.34995854037363
MatterGen-mp20-base,Y2Al3Ni_relaxed.cif,-0.00047515705,-1.1078896467537088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Al3Ni_relaxed.cif,-0.5666262,Y2Al3Ni,5.0,3.1622776601683795
MatterGen-mp20-base,Yb2Ni3B2_relaxed.cif,-0.0016623549,-0.0484968877310735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Ni3B2_relaxed.cif,-0.4545153,Yb2Ni3B2,2.9285714285714284,1.7098156005122604
MatterGen-mp20-base,Zr3S4O_relaxed.cif,1.0011836,-0.2879438969627672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3S4O_relaxed.cif,-2.27982,Zr3S4O,2.875,1.8328597873268975
MatterGen-mp20-base,Y2Fe7Mo3_relaxed.cif,-0.0003511198,-0.0584966986967233,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Fe7Mo3_relaxed.cif,-0.02132973,Y2Fe7Mo3,6.25,1.4215601757693317
MatterGen-mp20-base,Yb3Ge7IrOsPt4_relaxed.cif,0.0006431453,-0.0766507675248772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Ge7IrOsPt4_relaxed.cif,-0.694445,Yb3Ge7IrOsPt4,5.625,2.2043990110685496
MatterGen-mp20-base,Yb2BiPb3_relaxed.cif,-0.0011426471,7.859233555475329e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2BiPb3_relaxed.cif,-0.4320206,Yb2BiPb3,9.333333333333334,0.9428090415820634
MatterGen-mp20-base,YTlO3_relaxed.cif,0.0012009554,-0.6839236354813794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YTlO3_relaxed.cif,-2.319021,YTlO3,3.2,1.16619037896906
MatterGen-mp20-base,YSiN_relaxed.cif,-0.00067922845,-7.266304935230992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YSiN_relaxed.cif,-1.1199926,YSiN,1.6666666666666667,0.9428090415820634
MatterGen-mp20-base,ZnSiAg3_relaxed.cif,0.00018298998,-0.8048366447060676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnSiAg3_relaxed.cif,0.07031894,ZnSiAg3,8.4,3.1368774282716245
MatterGen-mp20-base,Zr8CoTe3_relaxed.cif,0.00021605194,-2.3345186674115403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr8CoTe3_relaxed.cif,-0.6208286,Zr8CoTe3,5.25,2.6496855159307744
MatterGen-mp20-base,Yb4Ge7Os5_relaxed.cif,0.00022974983,-0.0263545936991318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb4Ge7Os5_relaxed.cif,-0.41246992,Yb4Ge7Os5,5.1875,2.037730048362638
MatterGen-mp20-base,Zr13Co2Te3_relaxed.cif,0.0004898794,-0.0304464919285626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr13Co2Te3_relaxed.cif,-0.46838784,Zr13Co2Te3,4.833333333333333,2.6087459737497545
MatterGen-mp20-base,Zr3SiSbSe2_relaxed.cif,-0.00085430965,-2.624403832694232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3SiSbSe2_relaxed.cif,-1.3056014,Zr3SiSbSe2,4.857142857142857,1.2453996981544782
MatterGen-mp20-base,WBrCl6_relaxed.cif,0.99900115,-0.4829366539701243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/WBrCl6_relaxed.cif,-1.1401451,WBrCl6,1.5,1.3228756555322954
MatterGen-mp20-base,VCu2O5_relaxed.cif,0.0015214756,-2.5395011652348263,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCu2O5_relaxed.cif,-1.5093656,VCu2O5,2.875,0.9270248108869579
MatterGen-mp20-base,ZnGa2Cu2Se3_relaxed.cif,-0.0009015873,-1.2333799339076683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnGa2Cu2Se3_relaxed.cif,-0.5437476,ZnGa2Cu2Se3,4.0,0.0
MatterGen-mp20-base,YbAl8W3_relaxed.cif,0.00080356,-0.0505747812823204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbAl8W3_relaxed.cif,-0.13127603,YbAl8W3,9.666666666666666,2.2484562605386738
MatterGen-mp20-base,ZrAl3B3O11_relaxed.cif,0.9999497,-1.9977504504526349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrAl3B3O11_relaxed.cif,-3.251617,ZrAl3B3O11,2.388888888888889,1.6377114414426304
MatterGen-mp20-base,V2Si4Ge_relaxed.cif,-0.00060559437,-0.0441979163587401,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2Si4Ge_relaxed.cif,-0.29591143,V2Si4Ge,9.285714285714286,1.0301575072754257
MatterGen-mp20-base,Zr3Ti2NiSn6_relaxed.cif,0.00061812997,-0.2366314462251936,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Ti2NiSn6_relaxed.cif,-0.4703589,Zr3Ti2NiSn6,4.583333333333333,2.2897719440056807
MatterGen-mp20-base,V5Ga(GeAs)2_relaxed.cif,-0.0007046163,-0.0889157569111835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5Ga(GeAs)2_relaxed.cif,-0.339751,V5Ga(GeAs)2,6.9,1.0440306508910548
MatterGen-mp20-base,Yb13In3_relaxed.cif,-0.0014488026,-4.780477308866292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb13In3_relaxed.cif,-0.21504754,Yb13In3,6.875,2.666341125962693
MatterGen-mp20-base,YbDy2S3_relaxed.cif,-0.0014091097,-5.579281278593562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbDy2S3_relaxed.cif,-2.3574002,YbDy2S3,6.0,0.0
MatterGen-mp20-base,Zr2Ti3Ir4_relaxed.cif,-0.00050862134,-0.0477108418494402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Ti3Ir4_relaxed.cif,-0.8634105,Zr2Ti3Ir4,6.777777777777778,1.6850834320114558
MatterGen-mp20-base,Y3Er4In5Co6_relaxed.cif,-0.0011886209,-0.0197442806719047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Er4In5Co6_relaxed.cif,-0.3278435,Y3Er4In5Co6,2.9444444444444446,1.614937983749848
MatterGen-mp20-base,Y4Mn(CuO4)3_relaxed.cif,1.0006058,-0.5228990507697632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4Mn(CuO4)3_relaxed.cif,-2.5889118,Y4Mn(CuO4)3,2.9,2.118962010041709
MatterGen-mp20-base,YbIn2Cu_relaxed.cif,-0.0010180324,-1.2882593466309464,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbIn2Cu_relaxed.cif,-0.30825537,YbIn2Cu,12.0,0.0
MatterGen-mp20-base,ZnPt3_relaxed.cif,-0.0005852394,-0.0079965226011684,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnPt3_relaxed.cif,-0.29987645,ZnPt3,12.0,0.0
MatterGen-mp20-base,V5Cr3O12_relaxed.cif,0.99945474,-0.1188268946183854,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5Cr3O12_relaxed.cif,-2.4409447,V5Cr3O12,4.8,0.9797958971132713
MatterGen-mp20-base,Zn3Pd8_relaxed.cif,-0.000110670924,-1.3207829217654366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Pd8_relaxed.cif,-0.36506397,Zn3Pd8,5.818181818181818,2.886274157525008
MatterGen-mp20-base,Y3Cl7_relaxed.cif,0.99827874,-1.3817020541384841e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Cl7_relaxed.cif,-2.5554056,Y3Cl7,4.0,1.8439088914585775
MatterGen-mp20-base,ZrNi3_relaxed.cif,0.00060195476,5.177641913188413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrNi3_relaxed.cif,-0.41960502,ZrNi3,12.0,0.0
MatterGen-mp20-base,Y2Lu4SbO12_relaxed.cif,1.0004727,-1.980475258516228e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Lu4SbO12_relaxed.cif,-3.6287723,Y2Lu4SbO12,3.6315789473684212,1.9251938061233562
MatterGen-mp20-base,Zr6Ti3Cu3Si7_relaxed.cif,0.00056458265,-0.0140512936921719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr6Ti3Cu3Si7_relaxed.cif,-0.72869885,Zr6Ti3Cu3Si7,4.315789473684211,2.272319278412937
MatterGen-mp20-base,YCrF6_relaxed.cif,0.99967206,-2.330438469509879e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCrF6_relaxed.cif,-3.7422786,YCrF6,2.25,2.165063509461097
MatterGen-mp20-base,Zr3Al(GaNi)8_relaxed.cif,-0.00022820756,-0.0513277622563298,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Al(GaNi)8_relaxed.cif,-0.5411053,Zr3Al(GaNi)8,6.3,2.238302928559939
MatterGen-mp20-base,Yb3Cu2Si3C_relaxed.cif,0.0009230375,-0.8913200565676287,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Cu2Si3C_relaxed.cif,-0.4389187,Yb3Cu2Si3C,2.888888888888889,1.5234788000891208
MatterGen-mp20-base,Yb2(CuSi)3_relaxed.cif,0.0006560609,-8.940934321604093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2(CuSi)3_relaxed.cif,-0.4670205,Yb2(CuSi)3,5.5,2.0615528128088303
MatterGen-mp20-base,ZrScAlGa_relaxed.cif,-4.5016408e-05,-1.7120712458199303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrScAlGa_relaxed.cif,-0.580334,ZrScAlGa,12.0,0.0
MatterGen-mp20-base,Zr2Al_relaxed.cif,0.0008399263,-9.61435889100326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Al_relaxed.cif,-0.3630003,Zr2Al,9.333333333333334,1.8856180831641267
MatterGen-mp20-base,Y2CoGe3_relaxed.cif,-0.0004807338,-2.790703573744657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2CoGe3_relaxed.cif,-0.7199625,Y2CoGe3,5.0,1.4142135623730951
MatterGen-mp20-base,ZnSi2O5_relaxed.cif,0.99637437,-1.2818722840218173,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnSi2O5_relaxed.cif,-2.6045034,ZnSi2O5,2.25,1.0897247358851685
MatterGen-mp20-base,V4(OF)5_relaxed.cif,1.0009682,-0.2650468538019283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V4(OF)5_relaxed.cif,-2.725033,V4(OF)5,2.0,1.2535663410560174
MatterGen-mp20-base,VMo2O7_relaxed.cif,0.9979999,-0.3434290039087099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VMo2O7_relaxed.cif,-2.0341694,VMo2O7,1.8,0.8717797887081348
MatterGen-mp20-base,Y2Pt_relaxed.cif,-0.00018264353,-0.0081408246623267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Pt_relaxed.cif,-0.9319724,Y2Pt,4.0,1.632993161855452
MatterGen-mp20-base,VC_relaxed.cif,-0.0013367981,-2.3582656025302725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VC_relaxed.cif,-0.46937785,VC,6.0,0.0
MatterGen-mp20-base,Y4Ni3Sn8Ge_relaxed.cif,0.00044022128,-0.0330082594213471,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4Ni3Sn8Ge_relaxed.cif,-0.58176374,Y4Ni3Sn8Ge,4.875,2.595067436503337
MatterGen-mp20-base,Zn2FeSnO5_relaxed.cif,0.9975618,-3.556245131417149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2FeSnO5_relaxed.cif,-1.7852509,Zn2FeSnO5,3.3333333333333335,1.1547005383792515
MatterGen-mp20-base,Y5Os2Ru3_relaxed.cif,-0.0014442094,-0.0327571240664479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Os2Ru3_relaxed.cif,-0.31790406,Y5Os2Ru3,3.2,0.9797958971132712
MatterGen-mp20-base,Yb2Al8Cu_relaxed.cif,0.0003792569,-2.3671957861818083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Al8Cu_relaxed.cif,-0.2707817,Yb2Al8Cu,6.181818181818182,3.4855071841237844
MatterGen-mp20-base,Zr3SnO8_relaxed.cif,0.9995239,-2.6536676681113107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3SnO8_relaxed.cif,-3.32088,Zr3SnO8,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,YScZnO4_relaxed.cif,0.99966633,-1.0969717617830443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YScZnO4_relaxed.cif,-3.3123043,YScZnO4,3.4285714285714284,1.761261143705422
MatterGen-mp20-base,Y2Co4Si5Ni7_relaxed.cif,-0.00041083992,-1.1437465503256293e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Co4Si5Ni7_relaxed.cif,-0.595281,Y2Co4Si5Ni7,7.166666666666667,3.0230595245361758
MatterGen-mp20-base,Yb6NiPb2O_relaxed.cif,-0.00099805,-0.0443077484601599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb6NiPb2O_relaxed.cif,-0.93846273,Yb6NiPb2O,3.8,2.9257477676655586
MatterGen-mp20-base,Zn2Ni_relaxed.cif,-8.611381e-05,-1.1205868405602453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2Ni_relaxed.cif,-0.17050649,Zn2Ni,8.0,0.0
MatterGen-mp20-base,ZrV2Cr9_relaxed.cif,-0.0020264573,-0.0301486471276681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrV2Cr9_relaxed.cif,0.008749485,ZrV2Cr9,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Zn2Si2P3N10O_relaxed.cif,1.0005722,-0.1034656150180186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2Si2P3N10O_relaxed.cif,-0.8096173,Zn2Si2P3N10O,2.611111111111111,1.0076865081787252
MatterGen-mp20-base,Yb2EuSn2S7_relaxed.cif,0.009086244,-0.8264658691770926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2EuSn2S7_relaxed.cif,-1.4607298,Yb2EuSn2S7,3.75,2.3496453633119474
MatterGen-mp20-base,Yb2Fe4Co4B5_relaxed.cif,-0.0013288073,-1.7267714704304915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Fe4Co4B5_relaxed.cif,-0.32786667,Yb2Fe4Co4B5,3.6666666666666665,2.4129281427805145
MatterGen-mp20-base,Y2O2F3_relaxed.cif,1.0003465,-1.567604352747126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2O2F3_relaxed.cif,-3.8110247,Y2O2F3,4.428571428571429,1.3997084244475304
MatterGen-mp20-base,Y4(GeIr)3_relaxed.cif,0.00033801794,-6.207238253870971e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4(GeIr)3_relaxed.cif,-0.9175683,Y4(GeIr)3,4.9,2.4677925358506134
MatterGen-mp20-base,Yb(PrSi)2_relaxed.cif,9.2335045e-05,-5.971669728246185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb(PrSi)2_relaxed.cif,-0.49172574,Yb(PrSi)2,5.2,3.4292856398964493
MatterGen-mp20-base,ZnGe3_relaxed.cif,8.2843006e-05,-2.301565352258534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnGe3_relaxed.cif,-0.0067337453,ZnGe3,4.0,0.0
MatterGen-mp20-base,Zr8SN5O6_relaxed.cif,0.01860779,-0.3966921172997444,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr8SN5O6_relaxed.cif,-2.6623836,Zr8SN5O6,3.85,1.1079259903080168
MatterGen-mp20-base,Yb3Ge4PdAu_relaxed.cif,0.0013512932,-9.139024697767529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Ge4PdAu_relaxed.cif,-0.7551793,Yb3Ge4PdAu,5.333333333333333,1.8257418583505538
MatterGen-mp20-base,Yb2Zn2NiPd_relaxed.cif,-0.00039135292,-1.3106988842024463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Zn2NiPd_relaxed.cif,-0.55863714,Yb2Zn2NiPd,6.0,4.242640687119285
MatterGen-mp20-base,Zr2Fe2As5_relaxed.cif,0.00045193732,-2.23936177754925,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Fe2As5_relaxed.cif,-0.5999976,Zr2Fe2As5,4.333333333333333,2.9814239699997196
MatterGen-mp20-base,Y4Tl4Se9_relaxed.cif,1.0003647,-0.3825884242396377,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4Tl4Se9_relaxed.cif,-1.46379,Y4Tl4Se9,4.0,1.4552137502179978
MatterGen-mp20-base,ZrCo2As5_relaxed.cif,-0.00052887574,-2.217095977459284,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCo2As5_relaxed.cif,-0.4453824,ZrCo2As5,6.5,2.3979157616563596
MatterGen-mp20-base,Y2Al3Cu4_relaxed.cif,0.00023594871,-1.2971779321840653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Al3Cu4_relaxed.cif,-0.409763,Y2Al3Cu4,4.222222222222222,0.7856742013183862
MatterGen-mp20-base,Zr5SnS6_relaxed.cif,-0.000114973634,-0.1196543087948354,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5SnS6_relaxed.cif,-1.6570231,Zr5SnS6,4.833333333333333,1.343709624716425
MatterGen-mp20-base,Zr2MoWO8_relaxed.cif,0.99757755,-0.8081995843101941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2MoWO8_relaxed.cif,-2.9406376,Zr2MoWO8,3.6666666666666665,1.5986105077709065
MatterGen-mp20-base,V3SiNiP_relaxed.cif,-0.0008327961,-2.1494242000680682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3SiNiP_relaxed.cif,-0.669996,V3SiNiP,5.5,1.9790570145063195
MatterGen-mp20-base,ZnCu3SnSbSe6_relaxed.cif,1.0042824,-0.7622203682362837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCu3SnSbSe6_relaxed.cif,-0.35457075,ZnCu3SnSbSe6,3.6666666666666665,0.6236095644623235
MatterGen-mp20-base,ZnFe2Si2O9_relaxed.cif,0.9983618,-0.1310184148477645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnFe2Si2O9_relaxed.cif,-2.1368625,ZnFe2Si2O9,2.0714285714285716,1.3343958351621006
MatterGen-mp20-base,ZrMn2Cr5Ge4_relaxed.cif,-0.0013846606,-0.074173816091461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMn2Cr5Ge4_relaxed.cif,-0.038830653,ZrMn2Cr5Ge4,6.0,2.23606797749979
MatterGen-mp20-base,Y3O2F3_relaxed.cif,1.0016243,-0.08124988902686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3O2F3_relaxed.cif,-3.8596847,Y3O2F3,4.625,1.4086784586980805
MatterGen-mp20-base,YRe3_relaxed.cif,-0.0012023449,-5.996357135640355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YRe3_relaxed.cif,-0.19146195,YRe3,5.75,2.0463381929681126
MatterGen-mp20-base,Yb3Ti3NiCO12_relaxed.cif,0.9986967,-1.3019239443017787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Ti3NiCO12_relaxed.cif,-3.0203462,Yb3Ti3NiCO12,2.45,1.4309088021254186
MatterGen-mp20-base,YFe3Ni8_relaxed.cif,0.0003394559,-1.133915104375481e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFe3Ni8_relaxed.cif,-0.14141011,YFe3Ni8,9.666666666666666,2.8674417556808756
MatterGen-mp20-base,YbEuHg2_relaxed.cif,-0.0005392991,-2.9380170676014266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbEuHg2_relaxed.cif,-0.5947677,YbEuHg2,8.0,0.0
MatterGen-mp20-base,Y3ZrCoCuS6_relaxed.cif,-0.00066669285,-2.3751821504604886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3ZrCoCuS6_relaxed.cif,-1.8350706,Y3ZrCoCuS6,4.5,1.9364916731037085
MatterGen-mp20-base,VSe2_relaxed.cif,0.00025001168,-7.362169113172769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VSe2_relaxed.cif,-0.7786803,VSe2,4.0,1.4142135623730951
MatterGen-mp20-base,YbCo3C_relaxed.cif,-0.00015681982,-1.2775547305122113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCo3C_relaxed.cif,-0.098208,YbCo3C,4.8,3.919183588453085
MatterGen-mp20-base,YGaCu4_relaxed.cif,4.827231e-05,-6.533179486573804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YGaCu4_relaxed.cif,-0.29296592,YGaCu4,7.0,1.0
MatterGen-mp20-base,YCdSn8_relaxed.cif,0.00043276697,-0.5115344936438724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCdSn8_relaxed.cif,-0.19313972,YCdSn8,8.2,2.2715633383201093
MatterGen-mp20-base,YSb5TePd_relaxed.cif,-0.0021633767,-0.6130693167624193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YSb5TePd_relaxed.cif,-0.8325821,YSb5TePd,5.0,2.958039891549808
MatterGen-mp20-base,V3(CoB)4_relaxed.cif,-0.0016667396,-3.413277724896117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3(CoB)4_relaxed.cif,-0.51923573,V3(CoB)4,4.090909090909091,2.0205555246266247
MatterGen-mp20-base,ZrNiSbS_relaxed.cif,-0.0011685044,-1.8155668413037784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrNiSbS_relaxed.cif,-1.0848812,ZrNiSbS,2.5,0.8660254037844386
MatterGen-mp20-base,YSi5RuRh3_relaxed.cif,0.00052158535,-0.1837408407484442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YSi5RuRh3_relaxed.cif,-0.8693969,YSi5RuRh3,6.0,3.40587727318528
MatterGen-mp20-base,Y2Co2SiGe_relaxed.cif,0.00026750565,-0.0885651349549178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Co2SiGe_relaxed.cif,-0.7374908,Y2Co2SiGe,6.0,4.242640687119285
MatterGen-mp20-base,Zr2(NiGe)5_relaxed.cif,-0.00039702654,-1.0060314275522673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2(NiGe)5_relaxed.cif,-0.5261026,Zr2(NiGe)5,6.5,3.8837267325770144
MatterGen-mp20-base,V4AgSe7_relaxed.cif,0.001701761,-0.0230187247286731,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V4AgSe7_relaxed.cif,-0.9114709,V4AgSe7,4.0,1.0
MatterGen-mp20-base,ZrGaPd_relaxed.cif,0.00036119297,-1.5914350096089185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrGaPd_relaxed.cif,-0.7352345,ZrGaPd,5.444444444444445,2.216659704806667
MatterGen-mp20-base,Zr3Ir2_relaxed.cif,-0.00013794377,-1.0880220608116669,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Ir2_relaxed.cif,-0.77007806,Zr3Ir2,5.266666666666667,1.6519348924485155
MatterGen-mp20-base,YHg3_relaxed.cif,-0.0013319924,-0.0368261625858446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YHg3_relaxed.cif,-0.36217025,YHg3,12.0,0.0
MatterGen-mp20-base,Zr2CrPd_relaxed.cif,0.00026175752,-8.71142376421901e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2CrPd_relaxed.cif,-0.29046845,Zr2CrPd,8.0,0.0
MatterGen-mp20-base,YFe3Si5Mo_relaxed.cif,5.518645e-05,-4.741107922200835,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFe3Si5Mo_relaxed.cif,-0.56643033,YFe3Si5Mo,5.4,1.9078784028338913
MatterGen-mp20-base,YbMgRh2_relaxed.cif,-0.0007857457,-1.0858445884923042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbMgRh2_relaxed.cif,-0.5698771,YbMgRh2,8.0,0.0
MatterGen-mp20-base,Y2Mn3SiBC2_relaxed.cif,-0.0014486238,-2.794050010092622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Mn3SiBC2_relaxed.cif,-0.44944698,Y2Mn3SiBC2,2.2222222222222223,1.227262335243029
MatterGen-mp20-base,Y5Al3Ni2_relaxed.cif,-0.0015488341,-0.0184517102222712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Al3Ni2_relaxed.cif,-0.45099252,Y5Al3Ni2,4.2,1.8867962264113207
MatterGen-mp20-base,Yb2GaNi3_relaxed.cif,-0.0011550561,-9.291437990125824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2GaNi3_relaxed.cif,-0.43067488,Yb2GaNi3,7.333333333333333,0.7453559924999298
MatterGen-mp20-base,ZrTaO4_relaxed.cif,0.0031307004,-3.0907090634186702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTaO4_relaxed.cif,-3.4582968,ZrTaO4,4.0,1.4142135623730951
MatterGen-mp20-base,Zr5FeRh2_relaxed.cif,-0.00033271313,-7.46076507306809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5FeRh2_relaxed.cif,-0.4635339,Zr5FeRh2,8.0,0.0
MatterGen-mp20-base,W3ClO8_relaxed.cif,0.9989184,-0.1383910659047429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/W3ClO8_relaxed.cif,-2.036001,W3ClO8,2.5,1.3844373104863459
MatterGen-mp20-base,ZnCoNiO3_relaxed.cif,1.001832,4.170896196775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCoNiO3_relaxed.cif,-1.2665524,ZnCoNiO3,6.0,0.0
MatterGen-mp20-base,Yb10MgGe5_relaxed.cif,-0.00022735819,-0.0211913614808064,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb10MgGe5_relaxed.cif,-0.5700107,Yb10MgGe5,4.3125,1.7218721642444887
MatterGen-mp20-base,YbSiGe3Ru_relaxed.cif,-0.0005460456,-0.2481094796035947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbSiGe3Ru_relaxed.cif,-0.48118746,YbSiGe3Ru,5.5,1.2583057392117916
MatterGen-mp20-base,YMnCuO3_relaxed.cif,1.001003,-0.0543548624492144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMnCuO3_relaxed.cif,-2.3890233,YMnCuO3,2.8333333333333335,1.7716909687891083
MatterGen-mp20-base,Zr5In2Ga13_relaxed.cif,-8.9194626e-05,-0.0301818320453248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5In2Ga13_relaxed.cif,-0.4313098,Zr5In2Ga13,7.3,1.4177446878757827
MatterGen-mp20-base,ZrP_relaxed.cif,-0.00023453683,-3.116995003810647e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrP_relaxed.cif,-1.3761145,ZrP,6.0,0.0
MatterGen-mp20-base,Zr3Cu3Si4_relaxed.cif,-2.1621585e-05,-2.275807901543974,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Cu3Si4_relaxed.cif,-0.5985595,Zr3Cu3Si4,5.4,4.004996878900157
MatterGen-mp20-base,YGa3Ni_relaxed.cif,-0.0016281344,-1.0335387088416764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YGa3Ni_relaxed.cif,-0.5861917,YGa3Ni,6.0,5.176871642217914
MatterGen-mp20-base,ZrPbO4_relaxed.cif,1.0011652,-2.535587895834719,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrPbO4_relaxed.cif,-2.5439584,ZrPbO4,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,Y3Ni5_relaxed.cif,9.4391406e-05,-1.582811879604591,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Ni5_relaxed.cif,-0.44044647,Y3Ni5,4.5,3.391164991562634
MatterGen-mp20-base,Y5Al7Fe4_relaxed.cif,-0.00039427355,-0.5947236198720118,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Al7Fe4_relaxed.cif,-0.37278414,Y5Al7Fe4,4.6875,2.39057393736316
MatterGen-mp20-base,Y(TeO4)2_relaxed.cif,0.17577344,-0.5120184909329678,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(TeO4)2_relaxed.cif,-1.8843416,Y(TeO4)2,2.727272727272727,2.04898684901539
MatterGen-mp20-base,YHg2Pb3_relaxed.cif,-0.0020178035,-0.2160684167458589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YHg2Pb3_relaxed.cif,-0.24380778,YHg2Pb3,10.666666666666666,1.4907119849998596
MatterGen-mp20-base,Zn3Pt_relaxed.cif,-0.0006047487,-0.2817900540399848,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Pt_relaxed.cif,-0.3879053,Zn3Pt,12.0,0.0
MatterGen-mp20-base,Yb3(SiIr)2_relaxed.cif,0.0003553927,-0.1067650799219893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3(SiIr)2_relaxed.cif,-0.825389,Yb3(SiIr)2,5.142857142857143,3.136356914300021
MatterGen-mp20-base,ZrTiCo2_relaxed.cif,-0.0013411641,-2.416068403935248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTiCo2_relaxed.cif,-0.35447133,ZrTiCo2,8.0,0.0
MatterGen-mp20-base,ZnSn3P5_relaxed.cif,0.0017256141,-0.1787441610222872,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnSn3P5_relaxed.cif,-0.024130434,ZnSn3P5,3.0,0.9428090415820634
MatterGen-mp20-base,W3O7F5_relaxed.cif,0.99924743,-0.862058901750158,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/W3O7F5_relaxed.cif,-2.389641,W3O7F5,2.2,1.5999999999999996
MatterGen-mp20-base,Zn2Ni5_relaxed.cif,0.00046223402,-7.683232127751492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2Ni5_relaxed.cif,-0.08249289,Zn2Ni5,12.0,0.0
MatterGen-mp20-base,YbCe2(BOs)8_relaxed.cif,-0.0011859015,-0.0776602908926794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCe2(BOs)8_relaxed.cif,-0.40266454,YbCe2(BOs)8,3.4210526315789473,2.085432921700942
MatterGen-mp20-base,Zn3Cr(InS4)2_relaxed.cif,-0.019212574,-0.2862286884008161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Cr(InS4)2_relaxed.cif,-1.0319524,Zn3Cr(InS4)2,4.0,0.9258200997725514
MatterGen-mp20-base,ZnP3O11_relaxed.cif,0.99662614,-0.6241133541938589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnP3O11_relaxed.cif,-1.8514735,ZnP3O11,2.0,1.591644851508443
MatterGen-mp20-base,YNi6_relaxed.cif,0.00029812753,-1.1644781308880833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YNi6_relaxed.cif,-0.25983828,YNi6,8.0,1.8516401995451028
MatterGen-mp20-base,YErLu2_relaxed.cif,-0.00059214607,-0.0997844191014186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YErLu2_relaxed.cif,0.0023595393,YErLu2,12.0,0.0
MatterGen-mp20-base,ZrSnF8_relaxed.cif,1.0012406,-0.5630426836861532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrSnF8_relaxed.cif,-3.3788018,ZrSnF8,1.95,0.9205976319760986
MatterGen-mp20-base,ZnGaTeS_relaxed.cif,1.0002458,-5.36313121545026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnGaTeS_relaxed.cif,-0.76884794,ZnGaTeS,3.0,1.0
MatterGen-mp20-base,Zr2Ta2Fe2P3W2_relaxed.cif,0.0010094717,-1.4485032977862118,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Ta2Fe2P3W2_relaxed.cif,-0.7233561,Zr2Ta2Fe2P3W2,4.090909090909091,1.729663417312768
MatterGen-mp20-base,YInPd4Rh3_relaxed.cif,-0.0010653734,-0.8275942700494299,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YInPd4Rh3_relaxed.cif,-0.41662505,YInPd4Rh3,9.11111111111111,1.1967032904743342
MatterGen-mp20-base,ZrV7N4_relaxed.cif,-0.0019243509,-0.0284883316818589,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrV7N4_relaxed.cif,-1.1153297,ZrV7N4,3.75,1.0897247358851685
MatterGen-mp20-base,Zn3Pd5_relaxed.cif,6.273389e-06,-7.79417399440643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Pd5_relaxed.cif,-0.47374088,Zn3Pd5,11.4375,1.1709371246996996
MatterGen-mp20-base,ZrCrFe2_relaxed.cif,-0.0006974228,-0.0443467953035871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCrFe2_relaxed.cif,0.03019905,ZrCrFe2,8.166666666666666,1.51840559652405
MatterGen-mp20-base,Zn7As2Se5_relaxed.cif,0.9994681,-0.1121642947344056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn7As2Se5_relaxed.cif,-0.6341038,Zn7As2Se5,4.0,0.0
MatterGen-mp20-base,Zr5TiGe2_relaxed.cif,0.0006559156,-0.0555240378017855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5TiGe2_relaxed.cif,-0.5710112,Zr5TiGe2,6.3125,2.542605700850999
MatterGen-mp20-base,Zr7TaCN7_relaxed.cif,-0.00077889115,-2.488472848414044e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr7TaCN7_relaxed.cif,-1.6695099,Zr7TaCN7,6.0,0.0
MatterGen-mp20-base,ZrInRh2_relaxed.cif,-0.0013145879,-0.8217287681953789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrInRh2_relaxed.cif,-0.7419932,ZrInRh2,8.0,0.0
MatterGen-mp20-base,Yb2(InAu)3_relaxed.cif,0.00029796734,-0.3455181716770631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2(InAu)3_relaxed.cif,-0.63305926,Yb2(InAu)3,7.0,1.6583123951777
MatterGen-mp20-base,Zn2FeS3_relaxed.cif,0.0005661398,-0.2177116101040346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2FeS3_relaxed.cif,-0.9687084,Zn2FeS3,4.0,0.0
MatterGen-mp20-base,ZrMnPd2_relaxed.cif,-0.000451833,-1.9645955241439192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMnPd2_relaxed.cif,-0.4674641,ZrMnPd2,8.0,0.0
MatterGen-mp20-base,YbEuRh2_relaxed.cif,-0.0027356893,-7.0661353836505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbEuRh2_relaxed.cif,-0.5169336,YbEuRh2,8.0,0.0
MatterGen-mp20-base,VCr3Se4_relaxed.cif,-0.002051469,-1.1428912198341833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCr3Se4_relaxed.cif,-0.32829833,VCr3Se4,6.0,0.0
MatterGen-mp20-base,Y3Mg2FeS8_relaxed.cif,0.001186043,-0.068187755676604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Mg2FeS8_relaxed.cif,-1.810506,Y3Mg2FeS8,4.0,1.2535663410560174
MatterGen-mp20-base,Zn3Pt2_relaxed.cif,-0.0006449111,-8.886971767191642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Pt2_relaxed.cif,-0.49326435,Zn3Pt2,11.8,0.6
MatterGen-mp20-base,ZnMo3WS7_relaxed.cif,0.7672783,-0.9484646614317284,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnMo3WS7_relaxed.cif,-1.0736432,ZnMo3WS7,4.166666666666667,1.3437096247164249
MatterGen-mp20-base,YCd2Ag_relaxed.cif,-0.0015816353,-0.5992624624688873,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCd2Ag_relaxed.cif,-0.30150548,YCd2Ag,8.0,0.0
MatterGen-mp20-base,V3Mo(O4F3)2_relaxed.cif,1.0018207,-0.8378097951267665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Mo(O4F3)2_relaxed.cif,-2.3717787,V3Mo(O4F3)2,1.5555555555555556,1.0122703976827
MatterGen-mp20-base,Yb2Sb3Rh_relaxed.cif,-0.001172483,-0.0142643507976237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Sb3Rh_relaxed.cif,-0.8966284,Yb2Sb3Rh,3.75,2.9190466480228325
MatterGen-mp20-base,Y6Ga9CoI2_relaxed.cif,-0.0011537038,-7.289670513903488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y6Ga9CoI2_relaxed.cif,-0.81499267,Y6Ga9CoI2,4.777777777777778,1.90191586318041
MatterGen-mp20-base,Yb2EuNi2_relaxed.cif,-0.0017910413,-3.5922627061106545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2EuNi2_relaxed.cif,-0.3052029,Yb2EuNi2,3.6,1.9595917942265426
MatterGen-mp20-base,YAgSbSe4_relaxed.cif,0.9996661,-0.2366530153808342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YAgSbSe4_relaxed.cif,-0.9798181,YAgSbSe4,4.857142857142857,1.2453996981544782
MatterGen-mp20-base,ZnCd3_relaxed.cif,-0.002471391,-1.1513019355947394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCd3_relaxed.cif,0.0070906132,ZnCd3,7.5,2.598076211353316
MatterGen-mp20-base,Y2Si5IrRh4_relaxed.cif,0.00074234605,-1.1839983926344469e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Si5IrRh4_relaxed.cif,-1.0408083,Y2Si5IrRh4,6.666666666666667,4.2295258468165065
MatterGen-mp20-base,Zn6P5_relaxed.cif,1.0011278,-1.6769442481401349,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn6P5_relaxed.cif,-0.21354593,Zn6P5,3.727272727272727,1.212878551284212
MatterGen-mp20-base,YZr3Zn(GaPt)3_relaxed.cif,2.6598573e-05,-0.0363641142630901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YZr3Zn(GaPt)3_relaxed.cif,-0.86947966,YZr3Zn(GaPt)3,6.454545454545454,1.6160353486028345
MatterGen-mp20-base,VB2Mo2Rh_relaxed.cif,-8.862838e-05,-1.7528451747752656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VB2Mo2Rh_relaxed.cif,-0.46756682,VB2Mo2Rh,4.333333333333333,1.699673171197595
MatterGen-mp20-base,Y5Mn2O13_relaxed.cif,0.9925834,-1.5697676780715037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Mn2O13_relaxed.cif,-2.9172096,Y5Mn2O13,3.5,2.29128784747792
MatterGen-mp20-base,Yb2AlGe3H2_relaxed.cif,-0.0005795285,-0.1109632387884411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2AlGe3H2_relaxed.cif,-0.51781213,Yb2AlGe3H2,1.75,0.82915619758885
MatterGen-mp20-base,YbCo2Ge3_relaxed.cif,0.0003169626,-1.3960850980299553e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCo2Ge3_relaxed.cif,-0.48136473,YbCo2Ge3,5.166666666666667,3.0776975521032313
MatterGen-mp20-base,YLuZn2_relaxed.cif,-0.0013035163,-1.0061938056157736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YLuZn2_relaxed.cif,-0.3615691,YLuZn2,8.0,0.0
MatterGen-mp20-base,Yb3Si2AsPt6_relaxed.cif,-0.00032173097,-0.0461929403166515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Si2AsPt6_relaxed.cif,-1.057936,Yb3Si2AsPt6,4.333333333333333,2.3570226039551585
MatterGen-mp20-base,Zr6PdPt_relaxed.cif,0.0006957203,-0.017386616938366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr6PdPt_relaxed.cif,-0.44572505,Zr6PdPt,4.125,0.7806247497997998
MatterGen-mp20-base,Zn2InS4_relaxed.cif,1.0003964,-2.8529812159740025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2InS4_relaxed.cif,-0.9868609,Zn2InS4,4.285714285714286,1.1605769149479943
MatterGen-mp20-base,Y2CrS4_relaxed.cif,-0.00097247213,-1.2095857144357154e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2CrS4_relaxed.cif,-1.9441719,Y2CrS4,5.142857142857143,0.8329931278350429
MatterGen-mp20-base,Y3(SiIr)4_relaxed.cif,0.0004091896,-0.0506601447763262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3(SiIr)4_relaxed.cif,-1.0538627,Y3(SiIr)4,6.181818181818182,3.613564893518507
MatterGen-mp20-base,Y3NiBi2_relaxed.cif,-0.0014340952,-0.0132473786523949,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3NiBi2_relaxed.cif,-0.67489314,Y3NiBi2,3.8333333333333335,1.950783318453271
MatterGen-mp20-base,ZrCu3Se8_relaxed.cif,1.0019299,-0.1849100694432944,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCu3Se8_relaxed.cif,-0.6274878,ZrCu3Se8,3.0,1.0801234497346435
MatterGen-mp20-base,YbEuIn6_relaxed.cif,-2.6587397e-05,-4.675284355562335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbEuIn6_relaxed.cif,-0.41259938,YbEuIn6,12.0,0.0
MatterGen-mp20-base,V3Cu3(SeO)4_relaxed.cif,0.011649698,-0.1050444310210636,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Cu3(SeO)4_relaxed.cif,-1.3129681,V3Cu3(SeO)4,2.642857142857143,1.0424656799518874
MatterGen-mp20-base,ZrB8W3_relaxed.cif,-0.000732217,2.1528892092741282e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrB8W3_relaxed.cif,-0.3475992,ZrB8W3,6.0,4.242640687119285
MatterGen-mp20-base,Y2ZnSn3_relaxed.cif,-0.0004929304,-1.3319456055634925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2ZnSn3_relaxed.cif,-0.5895749,Y2ZnSn3,5.666666666666667,1.247219128924647
MatterGen-mp20-base,YbEu4Zn2Ge4Cl_relaxed.cif,-0.00040141493,-0.2152215951067624,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbEu4Zn2Ge4Cl_relaxed.cif,-0.92101896,YbEu4Zn2Ge4Cl,4.666666666666667,1.8408935028645437
MatterGen-mp20-base,Yb2IrPt_relaxed.cif,-0.0008814484,-0.982457967912927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2IrPt_relaxed.cif,-0.79923224,Yb2IrPt,8.0,0.0
MatterGen-mp20-base,Y3SiRh_relaxed.cif,-0.0009099692,-0.0230960230257973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3SiRh_relaxed.cif,-0.7465173,Y3SiRh,6.6,2.1540659228538015
MatterGen-mp20-base,VCoO6_relaxed.cif,-0.004018549,-3.9805978727943896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCoO6_relaxed.cif,-1.1640942,VCoO6,3.0,1.7320508075688772
MatterGen-mp20-base,Y5Zr2Ni6Sn6C_relaxed.cif,0.00018779561,-1.879701034241946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Zr2Ni6Sn6C_relaxed.cif,-0.5654626,Y5Zr2Ni6Sn6C,4.35,2.43464576478797
MatterGen-mp20-base,YGaIr2_relaxed.cif,-0.00067314506,-0.4773587312884635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YGaIr2_relaxed.cif,-0.5656427,YGaIr2,8.0,0.0
MatterGen-mp20-base,YbLuH6_relaxed.cif,-0.0009047538,-1.86608008095712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbLuH6_relaxed.cif,-0.6237872,YbLuH6,6.375,1.653594569415369
MatterGen-mp20-base,ZnH5(NCl)2_relaxed.cif,0.9999207,-0.6149685738889428,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnH5(NCl)2_relaxed.cif,-0.8550513,ZnH5(NCl)2,1.65,0.7262919523166975
MatterGen-mp20-base,Zr3MnTlSe7_relaxed.cif,-0.00095699355,-0.3756170767571779,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3MnTlSe7_relaxed.cif,-1.1588185,Zr3MnTlSe7,4.583333333333333,1.6562172428626496
MatterGen-mp20-base,Yb2As_relaxed.cif,-0.0006441884,-5.3875797094286404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2As_relaxed.cif,-1.0737054,Yb2As,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Y(VS2)3_relaxed.cif,-0.00046334043,-0.0430312297445563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(VS2)3_relaxed.cif,-1.5475814,Y(VS2)3,4.2,1.469693845669907
MatterGen-mp20-base,Zn2Fe2H(O2F3)2_relaxed.cif,1.001798,-0.1533876273523804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2Fe2H(O2F3)2_relaxed.cif,-1.8986346,Zn2Fe2H(O2F3)2,2.1333333333333333,1.5860503004493762
MatterGen-mp20-base,ZnGa6Se4O5_relaxed.cif,1.0004245,-0.1440059991209625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnGa6Se4O5_relaxed.cif,-1.5298244,ZnGa6Se4O5,2.75,0.75
MatterGen-mp20-base,Zn(GaO2)3_relaxed.cif,0.99935424,-0.1709543459934536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn(GaO2)3_relaxed.cif,-2.0704563,Zn(GaO2)3,3.2,0.7483314773547882
MatterGen-mp20-base,ZnAs2O5_relaxed.cif,0.99714196,-1.398246030579776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnAs2O5_relaxed.cif,-1.6763247,ZnAs2O5,2.5,1.4142135623730951
MatterGen-mp20-base,V5O7F6_relaxed.cif,1.0006824,-0.1648210324008099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5O7F6_relaxed.cif,-2.694281,V5O7F6,1.9444444444444444,1.2234841969747354
MatterGen-mp20-base,VCrPt6_relaxed.cif,-0.0013113245,-8.61352889686342e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCrPt6_relaxed.cif,-0.34816986,VCrPt6,12.0,0.0
MatterGen-mp20-base,Yb2B2O5_relaxed.cif,1.0028197,-0.9239748455612764,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2B2O5_relaxed.cif,-3.3851511,Yb2B2O5,2.888888888888889,2.330686329267003
MatterGen-mp20-base,YEr(BRu)4_relaxed.cif,-0.0021376908,-1.248580868926522e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YEr(BRu)4_relaxed.cif,-0.47326797,YEr(BRu)4,5.2,5.5641710972974225
MatterGen-mp20-base,Y3(CdPt)4_relaxed.cif,-0.001487948,-0.8389485355879761,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3(CdPt)4_relaxed.cif,-0.7872882,Y3(CdPt)4,6.909090909090909,0.9958591954639384
MatterGen-mp20-base,Y5Te4As3_relaxed.cif,-0.0029782504,-0.74574659434488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Te4As3_relaxed.cif,-1.4337635,Y5Te4As3,5.0,0.816496580927726
MatterGen-mp20-base,YMn5_relaxed.cif,-0.0024400763,-1.6173469728540357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMn5_relaxed.cif,-0.028814152,YMn5,9.0,4.123105625617661
MatterGen-mp20-base,Yb3(GaPd)2_relaxed.cif,-0.0007868111,-0.0061710235801631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3(GaPd)2_relaxed.cif,-0.80946136,Yb3(GaPd)2,4.857142857142857,2.799416848895061
MatterGen-mp20-base,Zr3SbAsP2Se_relaxed.cif,-0.00041294098,-0.2507474980447309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3SbAsP2Se_relaxed.cif,-1.2010304,Zr3SbAsP2Se,6.5,1.6583123951777
MatterGen-mp20-base,ZrTiNO3_relaxed.cif,0.9995837,-2.388415942755439,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTiNO3_relaxed.cif,-2.650819,ZrTiNO3,2.25,1.4215601757693317
MatterGen-mp20-base,ZrFeSe3_relaxed.cif,-0.0003998205,-0.3368944884109899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrFeSe3_relaxed.cif,-0.89656246,ZrFeSe3,3.8,1.32664991614216
MatterGen-mp20-base,W2Se5_relaxed.cif,0.1363473,-5.124397496896799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/W2Se5_relaxed.cif,-0.09683747,W2Se5,4.285714285714286,1.4846149779161804
MatterGen-mp20-base,Yb3C(BrN)2_relaxed.cif,-0.001040779,-0.4875365177165141,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3C(BrN)2_relaxed.cif,-1.7151241,Yb3C(BrN)2,3.0,1.5
MatterGen-mp20-base,Yb2SeF3_relaxed.cif,0.9989425,-3.5128936894088563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2SeF3_relaxed.cif,-3.5650496,Yb2SeF3,4.333333333333333,1.1055415967851332
MatterGen-mp20-base,WF7_relaxed.cif,1.0009809,-0.9406310436545832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/WF7_relaxed.cif,-2.5154476,WF7,1.75,1.299038105676658
MatterGen-mp20-base,YEr(GePd)2_relaxed.cif,-0.00023783743,4.068027462222653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YEr(GePd)2_relaxed.cif,-0.9147377,YEr(GePd)2,4.0,1.4142135623730951
MatterGen-mp20-base,Yb2Ir3Os_relaxed.cif,-0.00037523732,-1.977144399236809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Ir3Os_relaxed.cif,-0.28011778,Yb2Ir3Os,11.0,1.5275252316519468
MatterGen-mp20-base,Zn3SnAs4_relaxed.cif,0.9986812,-0.073460736198656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3SnAs4_relaxed.cif,-0.2341771,Zn3SnAs4,4.0,0.0
MatterGen-mp20-base,Y5Sb7_relaxed.cif,-0.002192635,-0.1891598898554885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Sb7_relaxed.cif,-1.0470878,Y5Sb7,7.166666666666667,0.9860132971832694
MatterGen-mp20-base,VAsO6_relaxed.cif,1.0002753,-0.9914532787902526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VAsO6_relaxed.cif,-1.5609754,VAsO6,1.375,0.9921567416492215
MatterGen-mp20-base,V3CrSi2_relaxed.cif,-0.0008839965,-0.0707881871539898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3CrSi2_relaxed.cif,-0.45290974,V3CrSi2,7.333333333333333,1.699673171197595
MatterGen-mp20-base,YbDyAg2_relaxed.cif,-0.00038864464,-5.268448647052983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbDyAg2_relaxed.cif,-0.37194425,YbDyAg2,8.0,0.0
MatterGen-mp20-base,YTlTe2_relaxed.cif,1.0015311,-1.657716564363065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YTlTe2_relaxed.cif,-1.0970361,YTlTe2,4.5,1.5
MatterGen-mp20-base,Yb(CdSi)2_relaxed.cif,-0.00097516924,-0.35530736868839,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb(CdSi)2_relaxed.cif,-0.25107476,Yb(CdSi)2,5.2,5.5641710972974225
MatterGen-mp20-base,Zr2Mn2Sn2Sb3_relaxed.cif,-0.0007499568,-1.4285072186599546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Mn2Sn2Sb3_relaxed.cif,-0.2756039,Zr2Mn2Sn2Sb3,7.777777777777778,2.462057756240038
MatterGen-mp20-base,Zn2(NiP)3_relaxed.cif,0.0005042255,-1.0535640136266171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2(NiP)3_relaxed.cif,-0.3332163,Zn2(NiP)3,5.0,2.1213203435596424
MatterGen-mp20-base,Y5NiI8_relaxed.cif,0.99760556,-0.0350930666439996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5NiI8_relaxed.cif,-1.4041674,Y5NiI8,2.7142857142857144,1.385051387833237
MatterGen-mp20-base,VSiRh2_relaxed.cif,-0.0005152449,-0.627452204684318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VSiRh2_relaxed.cif,-0.6169647,VSiRh2,12.0,0.0
MatterGen-mp20-base,YbSiO3_relaxed.cif,-0.0002104938,-3.975747615690109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbSiO3_relaxed.cif,-3.297018,YbSiO3,4.8,3.919183588453085
MatterGen-mp20-base,Y2(HCl)3_relaxed.cif,0.9988103,-0.8023455009937585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2(HCl)3_relaxed.cif,-1.7192813,Y2(HCl)3,3.0,1.6583123951777
MatterGen-mp20-base,Zr5P4N_relaxed.cif,-0.00019165128,-0.0509323498771392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5P4N_relaxed.cif,-1.4033092,Zr5P4N,4.75,2.0463381929681126
MatterGen-mp20-base,V4O5F3_relaxed.cif,0.99859416,-0.2690640555372837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V4O5F3_relaxed.cif,-2.7209256,V4O5F3,3.1666666666666665,1.3437096247164249
MatterGen-mp20-base,Y(AlC)2_relaxed.cif,0.0011014491,-2.533501849245581e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(AlC)2_relaxed.cif,-0.36207986,Y(AlC)2,4.4,0.7999999999999999
MatterGen-mp20-base,YFe2PO_relaxed.cif,-0.0014918,-1.0639208323596574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFe2PO_relaxed.cif,-1.0479339,YFe2PO,2.8,1.9390719429665317
MatterGen-mp20-base,YbTe4Pb7IBr_relaxed.cif,-0.056941226,-0.441602905406509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTe4Pb7IBr_relaxed.cif,-0.8471824,YbTe4Pb7IBr,5.142857142857143,1.3552618543578767
MatterGen-mp20-base,ZnH4O3F_relaxed.cif,0.99907124,-1.410898875884819,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnH4O3F_relaxed.cif,-1.5808692,ZnH4O3F,1.6666666666666667,1.5634719199411429
MatterGen-mp20-base,YB8Os7_relaxed.cif,-0.0016291887,-0.1073293044536599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YB8Os7_relaxed.cif,-0.18939593,YB8Os7,3.5,2.3717082451262845
MatterGen-mp20-base,Yb3W2N5_relaxed.cif,0.00085977465,-0.0137076609163396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3W2N5_relaxed.cif,-1.2949278,Yb3W2N5,2.6,1.3564659966250536
MatterGen-mp20-base,Zr3Si_relaxed.cif,0.0012443066,2.4466020742001347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Si_relaxed.cif,-0.26352394,Zr3Si,12.0,0.0
MatterGen-mp20-base,V3Sb7_relaxed.cif,0.00041574612,-0.3015782163839128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Sb7_relaxed.cif,-0.071436584,V3Sb7,3.8,1.4
MatterGen-mp20-base,Yb3Ni2Sb3_relaxed.cif,-0.0007525496,-0.8361366336523671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Ni2Sb3_relaxed.cif,-0.8632933,Yb3Ni2Sb3,5.0,1.7320508075688772
MatterGen-mp20-base,YbAl2Ni9_relaxed.cif,-0.0001443848,-1.909251819458136e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbAl2Ni9_relaxed.cif,-0.37327993,YbAl2Ni9,12.0,0.0
MatterGen-mp20-base,YZn2Te3_relaxed.cif,0.99871826,-1.192352384288183e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YZn2Te3_relaxed.cif,-0.9199003,YZn2Te3,3.6666666666666665,2.0548046676563256
MatterGen-mp20-base,Zr2Ti2TeSeO4_relaxed.cif,-0.0005276948,-0.7932980258869449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Ti2TeSeO4_relaxed.cif,-2.5333002,Zr2Ti2TeSeO4,5.3,3.034798181098703
MatterGen-mp20-base,Yb3Ir_relaxed.cif,-0.0007001646,-7.22817381427654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Ir_relaxed.cif,-0.43991473,Yb3Ir,3.85,2.2643983748448506
MatterGen-mp20-base,YCu3Sn2_relaxed.cif,-8.474663e-05,-0.3869774172095447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCu3Sn2_relaxed.cif,-0.30359113,YCu3Sn2,8.0,3.7859388972001824
MatterGen-mp20-base,YErCuAu_relaxed.cif,-0.001172211,-0.5951597134838829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YErCuAu_relaxed.cif,-0.56108236,YErCuAu,8.0,0.0
MatterGen-mp20-base,Zn3Cd2Te3Se2_relaxed.cif,0.9985379,-0.1200026693021699,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Cd2Te3Se2_relaxed.cif,-0.6032375,Zn3Cd2Te3Se2,4.0,0.0
MatterGen-mp20-base,Yb2Dy3MgSi3Pt5_relaxed.cif,-0.0005808696,-1.1840746671926068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Dy3MgSi3Pt5_relaxed.cif,-1.0799495,Yb2Dy3MgSi3Pt5,5.428571428571429,2.664965443739661
MatterGen-mp20-base,YGa3Co_relaxed.cif,-0.0011364669,-0.5354998783246656,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YGa3Co_relaxed.cif,-0.5299445,YGa3Co,4.5,3.5
MatterGen-mp20-base,Zr2In8Cu3_relaxed.cif,-0.0013984479,-0.537481173658706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2In8Cu3_relaxed.cif,-0.15172324,Zr2In8Cu3,6.076923076923077,2.6446328365647824
MatterGen-mp20-base,Zr2VFe9_relaxed.cif,-0.0010753684,-0.0155753145583343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2VFe9_relaxed.cif,-0.0790108,Zr2VFe9,6.0,1.5275252316519468
MatterGen-mp20-base,Y(RuC)2_relaxed.cif,0.000945352,-0.7688006247490923,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(RuC)2_relaxed.cif,-0.22984625,Y(RuC)2,6.8,5.6
MatterGen-mp20-base,ZrTa3(SiAs)3_relaxed.cif,0.0001651384,-1.8501694442469,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTa3(SiAs)3_relaxed.cif,-0.5039977,ZrTa3(SiAs)3,6.6,3.0724582991474434
MatterGen-mp20-base,Y3V(FeO3)4_relaxed.cif,0.99951744,-0.1350883269935023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3V(FeO3)4_relaxed.cif,-2.6399527,Y3V(FeO3)4,3.0,1.3038404810405297
MatterGen-mp20-base,Zr8N3_relaxed.cif,-0.00047653913,-3.359655347830161e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr8N3_relaxed.cif,-1.0954397,Zr8N3,3.272727272727273,1.8136306675690914
MatterGen-mp20-base,YHf2O6_relaxed.cif,0.99961746,-0.8913715312615904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YHf2O6_relaxed.cif,-3.685567,YHf2O6,4.0,1.4907119849998598
MatterGen-mp20-base,Zn(IBr)2_relaxed.cif,0.998418,-0.7252656822235394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn(IBr)2_relaxed.cif,-0.6563564,Zn(IBr)2,2.0,1.0954451150103321
MatterGen-mp20-base,VPbO4_relaxed.cif,0.99968445,-1.3154352696542255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VPbO4_relaxed.cif,-1.9402477,VPbO4,2.0,1.35400640077266
MatterGen-mp20-base,Y2PdPb_relaxed.cif,-0.00021486357,-0.6571789222361246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2PdPb_relaxed.cif,-0.71076906,Y2PdPb,7.75,1.479019945774904
MatterGen-mp20-base,Yb3Al2SiAgAu3_relaxed.cif,0.0005104318,-0.0461923495861473,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Al2SiAgAu3_relaxed.cif,-0.66313195,Yb3Al2SiAgAu3,4.0,1.5491933384829668
MatterGen-mp20-base,Zr4Sn4N_relaxed.cif,-6.619841e-06,-0.2009065375405006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr4Sn4N_relaxed.cif,-0.8128239,Zr4Sn4N,3.0,1.632993161855452
MatterGen-mp20-base,Yb2Dy3AgS6_relaxed.cif,-0.00012608618,-1.3638872930640722e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Dy3AgS6_relaxed.cif,-2.2096736,Yb2Dy3AgS6,4.666666666666667,1.972026594366539
MatterGen-mp20-base,VAg(TeO3)4_relaxed.cif,1.0010344,-0.4221612114828481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VAg(TeO3)4_relaxed.cif,-1.5073833,VAg(TeO3)4,2.5555555555555554,1.3833221775543036
MatterGen-mp20-base,YbCeSbPt_relaxed.cif,-0.00090371445,-0.9528369313859324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCeSbPt_relaxed.cif,-1.0928233,YbCeSbPt,6.0,2.5495097567963922
MatterGen-mp20-base,Yb5Co_relaxed.cif,-0.0021140948,-0.055066027135192,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb5Co_relaxed.cif,-0.013417408,Yb5Co,2.388888888888889,1.704206850019774
MatterGen-mp20-base,Y2Fe7Co3_relaxed.cif,-0.0012212805,-0.0188543518657897,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Fe7Co3_relaxed.cif,-0.009757474,Y2Fe7Co3,6.916666666666667,1.3202482931462383
MatterGen-mp20-base,V2O4F_relaxed.cif,1.000643,-0.9310431519933022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2O4F_relaxed.cif,-2.4616609,V2O4F,2.142857142857143,1.0594569267279519
MatterGen-mp20-base,Yb2AgIr_relaxed.cif,-0.0010868981,-6.283529507458582e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2AgIr_relaxed.cif,-0.46336892,Yb2AgIr,8.0,0.0
MatterGen-mp20-base,Zn2InSe3_relaxed.cif,0.9990617,-2.026986112659668,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2InSe3_relaxed.cif,-0.61805725,Zn2InSe3,3.3333333333333335,0.7453559924999298
MatterGen-mp20-base,Zr2(Al2Fe)3_relaxed.cif,0.00085816905,-1.106323165637063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2(Al2Fe)3_relaxed.cif,-0.4399844,Zr2(Al2Fe)3,6.090909090909091,1.6762808104168887
MatterGen-mp20-base,ZnPbF8_relaxed.cif,0.99803483,-1.219554080025381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnPbF8_relaxed.cif,-2.0408514,ZnPbF8,2.8,1.6
MatterGen-mp20-base,V2IrRu_relaxed.cif,-0.0014526248,-2.3293300600375564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2IrRu_relaxed.cif,-0.4391166,V2IrRu,12.0,0.0
MatterGen-mp20-base,ZnFeO2_relaxed.cif,0.34706247,-1.5877368446043507,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnFeO2_relaxed.cif,-1.6074296,ZnFeO2,6.0,0.0
MatterGen-mp20-base,ZnFeF4_relaxed.cif,1.0015717,-0.7176669197884199,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnFeF4_relaxed.cif,-2.5824835,ZnFeF4,4.0,1.4142135623730951
MatterGen-mp20-base,Zr3Ga7_relaxed.cif,-0.00014438853,-0.0454994238385915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Ga7_relaxed.cif,-0.5224855,Zr3Ga7,7.4,2.0591260281974
MatterGen-mp20-base,Zr4CuNi2Sn4Au_relaxed.cif,0.00053011253,-0.7010193990563297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr4CuNi2Sn4Au_relaxed.cif,-0.5154425,Zr4CuNi2Sn4Au,6.083333333333333,2.7525240941522906
MatterGen-mp20-base,VB5Mo2_relaxed.cif,0.00077800825,-1.814702413705361e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VB5Mo2_relaxed.cif,-0.5897151,VB5Mo2,4.875,3.1399641717701177
MatterGen-mp20-base,Zr2Sc2Fe9Si5_relaxed.cif,0.00013579056,-1.1312669595505649,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Sc2Fe9Si5_relaxed.cif,-0.5363139,Zr2Sc2Fe9Si5,6.166666666666667,1.5000000000000002
MatterGen-mp20-base,V3BiO8_relaxed.cif,0.99890184,-0.7599758208744607,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3BiO8_relaxed.cif,-2.225394,V3BiO8,2.3333333333333335,1.4907119849998596
MatterGen-mp20-base,V3Si2GeMo2_relaxed.cif,8.85725e-05,-2.2419893095012364,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Si2GeMo2_relaxed.cif,-0.40384173,V3Si2GeMo2,8.0,0.0
MatterGen-mp20-base,YbEu5Sb6_relaxed.cif,-0.0025015883,-0.0106164629841074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbEu5Sb6_relaxed.cif,-1.0920981,YbEu5Sb6,6.0,5.0
MatterGen-mp20-base,Zr2Ga4Fe_relaxed.cif,-0.00057239085,-1.5434129185087484,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Ga4Fe_relaxed.cif,-0.5062995,Zr2Ga4Fe,4.857142857142857,4.085814184592882
MatterGen-mp20-base,YbCu3B_relaxed.cif,-0.0018671751,-0.5910171912678418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCu3B_relaxed.cif,-0.28273854,YbCu3B,4.8,3.919183588453085
MatterGen-mp20-base,Y2CuPd_relaxed.cif,-0.00016965717,-0.5005410153190365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2CuPd_relaxed.cif,-0.5771702,Y2CuPd,8.0,0.0
MatterGen-mp20-base,Zr2ZnSe5_relaxed.cif,1.0000193,-0.1107022307371781,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2ZnSe5_relaxed.cif,-1.3090622,Zr2ZnSe5,3.4375,1.0588171466310885
MatterGen-mp20-base,ZrSi3_relaxed.cif,0.0009988248,-0.0735158109893348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrSi3_relaxed.cif,-0.39824438,ZrSi3,5.0,2.1213203435596424
MatterGen-mp20-base,Y2AgRh_relaxed.cif,-0.00078802556,-8.696715947111997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2AgRh_relaxed.cif,-0.5584966,Y2AgRh,8.0,0.0
MatterGen-mp20-base,V2O5F3_relaxed.cif,1.0022124,-1.9614088337806588,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2O5F3_relaxed.cif,-2.0878115,V2O5F3,1.4,0.9165151389911681
MatterGen-mp20-base,Yb2ZnCd_relaxed.cif,-0.00090514123,-7.141305682378889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2ZnCd_relaxed.cif,-0.34831566,Yb2ZnCd,8.0,0.0
MatterGen-mp20-base,Yb3N_relaxed.cif,-0.0027182773,-8.061382234435305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3N_relaxed.cif,-0.8006364,Yb3N,3.0,1.7320508075688772
MatterGen-mp20-base,Y2BiWO8_relaxed.cif,0.9987985,-8.620126744342619,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2BiWO8_relaxed.cif,-2.8096068,Y2BiWO8,2.8333333333333335,1.5184055965240497
MatterGen-mp20-base,Zr2CuAgSe4_relaxed.cif,0.0007231422,-0.0517445853204702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2CuAgSe4_relaxed.cif,-1.0555438,Zr2CuAgSe4,3.625,1.996089927833914
MatterGen-mp20-base,Zr2Fe2(CuSi)3_relaxed.cif,1.3224781e-05,-1.1845773378418442e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Fe2(CuSi)3_relaxed.cif,-0.48962075,Zr2Fe2(CuSi)3,6.2,2.1354156504062622
MatterGen-mp20-base,Zr2AlCd_relaxed.cif,0.0004242286,-8.407480731690359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2AlCd_relaxed.cif,-0.28773445,Zr2AlCd,12.0,0.0
MatterGen-mp20-base,Y7(Si2Mo)3_relaxed.cif,-0.00051099807,-0.029509085908802,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y7(Si2Mo)3_relaxed.cif,-0.6294908,Y7(Si2Mo)3,5.25,1.8874586088176875
MatterGen-mp20-base,ZnMo2F12_relaxed.cif,1.0008427,-0.4343492091449885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnMo2F12_relaxed.cif,-2.5334518,ZnMo2F12,1.6,1.0198039027185568
MatterGen-mp20-base,Y5C2NCl8_relaxed.cif,1.001105,-0.4085302861076367,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5C2NCl8_relaxed.cif,-2.1539783,Y5C2NCl8,2.1875,0.7261843774138906
MatterGen-mp20-base,YbSnRh2_relaxed.cif,-0.00025097653,-8.877010929852431e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbSnRh2_relaxed.cif,-0.74970126,YbSnRh2,8.0,0.0
MatterGen-mp20-base,Zn3MoO5_relaxed.cif,0.997483,-0.1334564930554097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3MoO5_relaxed.cif,-1.790252,Zn3MoO5,3.5555555555555554,0.49690399499995325
MatterGen-mp20-base,Zr2As_relaxed.cif,0.0010610446,-1.3343475772868336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2As_relaxed.cif,-0.94163084,Zr2As,7.333333333333333,1.699673171197595
MatterGen-mp20-base,YGa5Pt2_relaxed.cif,-0.00083782524,-0.0120457071623009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YGa5Pt2_relaxed.cif,-0.72250664,YGa5Pt2,6.3125,3.0967472854593736
MatterGen-mp20-base,ZnCuPd2_relaxed.cif,-0.0005869791,-1.0782159824914756e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCuPd2_relaxed.cif,-0.376675,ZnCuPd2,8.0,0.0
MatterGen-mp20-base,ZrSe3O8_relaxed.cif,0.99713564,-1.3996572257168092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrSe3O8_relaxed.cif,-1.838886,ZrSe3O8,1.9166666666666667,1.4409680388158816
MatterGen-mp20-base,V3MoO11_relaxed.cif,1.0008988,-0.8551175281132513,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3MoO11_relaxed.cif,-2.1362329,V3MoO11,1.5333333333333334,0.8055363982396383
MatterGen-mp20-base,YbNb2O8_relaxed.cif,0.997818,-1.3577381071278798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbNb2O8_relaxed.cif,-2.3536255,YbNb2O8,1.9090909090909092,1.1642044068059725
MatterGen-mp20-base,Yb2Co2ClO3_relaxed.cif,0.00014097616,-0.9606517715261488,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Co2ClO3_relaxed.cif,-2.1662412,Yb2Co2ClO3,4.375,1.4947825928876748
MatterGen-mp20-base,V5Fe(O6F)2_relaxed.cif,1.001619,-1.6736991605767315,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5Fe(O6F)2_relaxed.cif,-2.3592281,V5Fe(O6F)2,2.15,1.5580436450882882
MatterGen-mp20-base,YIn2CuPPd2_relaxed.cif,-0.0010921657,-0.0626678350846283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YIn2CuPPd2_relaxed.cif,-0.6363656,YIn2CuPPd2,4.857142857142857,3.440455593940656
MatterGen-mp20-base,Y11Ge4C5_relaxed.cif,-0.0011334084,-0.5711302290120196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y11Ge4C5_relaxed.cif,-0.5867473,Y11Ge4C5,3.2,2.0149441679609885
MatterGen-mp20-base,ZnCu4Ni2P_relaxed.cif,-0.00041077286,-1.6416948130953546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCu4Ni2P_relaxed.cif,-0.16721638,ZnCu4Ni2P,10.25,2.537222891273055
MatterGen-mp20-base,YB(ClO)2_relaxed.cif,1.0009365,-1.4585541627089165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YB(ClO)2_relaxed.cif,-2.960062,YB(ClO)2,1.6666666666666667,1.1055415967851332
MatterGen-mp20-base,YbInAu2_relaxed.cif,0.00013216212,-7.072719693568547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbInAu2_relaxed.cif,-0.6990521,YbInAu2,8.5,0.5
MatterGen-mp20-base,YbSnIr2_relaxed.cif,0.00064312667,2.9122995688995946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbSnIr2_relaxed.cif,-0.40261424,YbSnIr2,8.0,0.0
MatterGen-mp20-base,ZrNbFeS5_relaxed.cif,-0.00087574497,-1.230034261723841,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrNbFeS5_relaxed.cif,-1.3233992,ZrNbFeS5,4.5,1.5
MatterGen-mp20-base,Y7Sb9Au4_relaxed.cif,-0.0014725775,-0.0171521951493831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y7Sb9Au4_relaxed.cif,-0.9633372,Y7Sb9Au4,4.75,2.021756661915573
MatterGen-mp20-base,ZrCuSi2_relaxed.cif,0.00037956983,-1.0454546636918037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCuSi2_relaxed.cif,-0.51006985,ZrCuSi2,7.666666666666667,1.9720265943665387
MatterGen-mp20-base,Zr3Mn8_relaxed.cif,-0.0018263161,-8.790248026441717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Mn8_relaxed.cif,-0.21004996,Zr3Mn8,7.363636363636363,4.734260569560559
MatterGen-mp20-base,Zr2Ti5(MnCr)2_relaxed.cif,-0.00051908195,-1.1602884352214862e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Ti5(MnCr)2_relaxed.cif,-0.08540272,Zr2Ti5(MnCr)2,2.6363636363636362,1.6663911618021237
MatterGen-mp20-base,ZnInCuS4_relaxed.cif,0.9982438,-0.077369468574429,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnInCuS4_relaxed.cif,-0.7843987,ZnInCuS4,2.857142857142857,0.989743318610787
MatterGen-mp20-base,Zn2Fe2CuO7_relaxed.cif,0.99909985,-0.1697466272180286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2Fe2CuO7_relaxed.cif,-1.5374122,Zn2Fe2CuO7,3.3333333333333335,1.3123346456686351
MatterGen-mp20-base,VInO3F2_relaxed.cif,1.0022907,-0.4938103555571278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VInO3F2_relaxed.cif,-2.4181824,VInO3F2,2.142857142857143,1.7261494247992248
MatterGen-mp20-base,Zr2Co6Si3P_relaxed.cif,0.00035526603,-1.0018530582695138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Co6Si3P_relaxed.cif,-0.7765689,Zr2Co6Si3P,4.833333333333333,1.3437096247164249
MatterGen-mp20-base,ZrTiSe4_relaxed.cif,-0.0010501556,-0.5406789526542518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTiSe4_relaxed.cif,-1.5041028,ZrTiSe4,4.0,1.4142135623730951
MatterGen-mp20-base,YFe3P2_relaxed.cif,0.00024766102,-0.1931696318369578,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFe3P2_relaxed.cif,-0.82750916,YFe3P2,5.166666666666667,0.8975274678557505
MatterGen-mp20-base,Yb2Pd_relaxed.cif,-0.00097652525,-7.270666404705493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Pd_relaxed.cif,-0.68609583,Yb2Pd,5.0,0.816496580927726
MatterGen-mp20-base,ZnIn(CuO2)2_relaxed.cif,-0.002465278,-1.4441422762406166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnIn(CuO2)2_relaxed.cif,-1.3514502,ZnIn(CuO2)2,4.0,0.0
MatterGen-mp20-base,Y4Si2GePdPt4_relaxed.cif,-0.00042330474,-0.7987713863170868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4Si2GePdPt4_relaxed.cif,-1.0772376,Y4Si2GePdPt4,6.333333333333333,3.8586123009300746
MatterGen-mp20-base,VP2(NO2)3_relaxed.cif,1.0007672,-1.4247181157973536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VP2(NO2)3_relaxed.cif,-1.8230977,VP2(NO2)3,1.4166666666666667,0.7592027982620247
MatterGen-mp20-base,V3S5_relaxed.cif,0.0013091788,-0.2704044458995189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3S5_relaxed.cif,-1.256095,V3S5,3.25,1.0897247358851685
MatterGen-mp20-base,Y2Pd5Pb3_relaxed.cif,-0.00010613352,-0.5741444948687733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Pd5Pb3_relaxed.cif,-0.571839,Y2Pd5Pb3,8.0,0.0
MatterGen-mp20-base,VPbO3_relaxed.cif,0.99851394,-0.3657793356630919,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VPbO3_relaxed.cif,-2.123808,VPbO3,2.0,1.0954451150103321
MatterGen-mp20-base,Y4MnSn11_relaxed.cif,0.00082362443,-0.1744520107388115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4MnSn11_relaxed.cif,-0.444204,Y4MnSn11,9.4375,2.5731486062798625
MatterGen-mp20-base,YAl3Ga_relaxed.cif,-3.644824e-05,-4.836451541795104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YAl3Ga_relaxed.cif,-0.3809626,YAl3Ga,5.2,1.469693845669907
MatterGen-mp20-base,Yb7Co2Pb9_relaxed.cif,-0.00038746,-0.1594775687205455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb7Co2Pb9_relaxed.cif,-0.34772074,Yb7Co2Pb9,4.277777777777778,2.7849906354431737
MatterGen-mp20-base,ZrCuP2_relaxed.cif,-0.00015506521,-1.3584371377492262e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCuP2_relaxed.cif,-0.7985655,ZrCuP2,7.0,1.7320508075688772
MatterGen-mp20-base,YAl2Pd9_relaxed.cif,3.59267e-05,-7.587868119136317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YAl2Pd9_relaxed.cif,-0.73897696,YAl2Pd9,8.666666666666666,2.924988129130707
MatterGen-mp20-base,YFe5_relaxed.cif,-0.0010830685,-1.379135045478761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFe5_relaxed.cif,-0.040209845,YFe5,9.0,4.123105625617661
MatterGen-mp20-base,Zr2CoSn6_relaxed.cif,0.0012493506,-0.3319805666088686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2CoSn6_relaxed.cif,-0.33738977,Zr2CoSn6,5.222222222222222,3.9377878103709665
MatterGen-mp20-base,YEr2In_relaxed.cif,-0.0006680265,-1.862398522563708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YEr2In_relaxed.cif,-0.24348707,YEr2In,8.0,0.0
MatterGen-mp20-base,V5O8F3_relaxed.cif,1.0006523,-0.1335705804026259,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5O8F3_relaxed.cif,-2.6238132,V5O8F3,2.4375,1.4986973510352248
MatterGen-mp20-base,Yb4CdCu(SiPd2)2_relaxed.cif,-6.907433e-05,-0.0169990053576958,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb4CdCu(SiPd2)2_relaxed.cif,-0.78589547,Yb4CdCu(SiPd2)2,4.083333333333333,1.8008485654145256
MatterGen-mp20-base,YbTmCo2_relaxed.cif,-0.002137281,-9.160657631016724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTmCo2_relaxed.cif,-0.00957723,YbTmCo2,8.0,0.0
MatterGen-mp20-base,ZrCuTe2_relaxed.cif,0.9993652,-0.1429719198211327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCuTe2_relaxed.cif,-0.72519064,ZrCuTe2,6.0,2.0
MatterGen-mp20-base,YMgTiAsO6_relaxed.cif,0.9996482,-0.699308555544306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMgTiAsO6_relaxed.cif,-3.0748644,YMgTiAsO6,2.5,1.5652475842498528
MatterGen-mp20-base,VCl3_relaxed.cif,1.0006672,-1.4859276892135995,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCl3_relaxed.cif,-1.6473957,VCl3,3.0,1.7320508075688772
MatterGen-mp20-base,YbTmMg2_relaxed.cif,0.00032391772,-9.211905839134637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTmMg2_relaxed.cif,-0.015213713,YbTmMg2,8.0,0.0
MatterGen-mp20-base,YTm3_relaxed.cif,-0.00077254325,-0.4386952207002453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YTm3_relaxed.cif,0.0031615943,YTm3,12.0,0.0
MatterGen-mp20-base,Yb5Lu(PtO5)2_relaxed.cif,-0.0004248023,-10.897766019516856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb5Lu(PtO5)2_relaxed.cif,-2.884776,Yb5Lu(PtO5)2,3.8333333333333335,1.536590742882148
MatterGen-mp20-base,Yb3Si2Ge3_relaxed.cif,0.0002609864,-0.1024812041448686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Si2Ge3_relaxed.cif,-0.52341986,Yb3Si2Ge3,5.25,3.031088913245535
MatterGen-mp20-base,Yb3As2Au5_relaxed.cif,0.00024315342,-0.6806730493610518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3As2Au5_relaxed.cif,-0.8336655,Yb3As2Au5,6.2,3.2186953878862163
MatterGen-mp20-base,Y3Ni4Te2As3_relaxed.cif,-0.0010408163,-0.0918047374067441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Ni4Te2As3_relaxed.cif,-0.94102955,Y3Ni4Te2As3,4.833333333333333,1.2133516482134197
MatterGen-mp20-base,V3Si5_relaxed.cif,-0.00016523898,-5.703058095823856,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Si5_relaxed.cif,-0.4546154,V3Si5,7.0,1.224744871391589
MatterGen-mp20-base,Zn2As5O13_relaxed.cif,0.99739814,-1.051357534791532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2As5O13_relaxed.cif,-1.6789832,Zn2As5O13,2.0,1.2649110640673518
MatterGen-mp20-base,Y4C3_relaxed.cif,-0.00091491267,-9.057903410795036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4C3_relaxed.cif,-0.28937212,Y4C3,5.142857142857143,0.9897433186107869
MatterGen-mp20-base,V2NCl7_relaxed.cif,0.99968624,-0.4730220123046408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2NCl7_relaxed.cif,-1.3510625,V2NCl7,1.0,0.0
MatterGen-mp20-base,YbTe5_relaxed.cif,0.00010549277,-0.0493124909851125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTe5_relaxed.cif,-0.80293214,YbTe5,5.166666666666667,2.4776781245530843
MatterGen-mp20-base,Y2ErAgSe4_relaxed.cif,-0.0004166998,-0.8599603554643143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2ErAgSe4_relaxed.cif,-1.6548136,Y2ErAgSe4,6.0,0.0
MatterGen-mp20-base,Yb2Sn2Au_relaxed.cif,0.0009789169,-5.824976098570383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Sn2Au_relaxed.cif,-0.7302743,Yb2Sn2Au,5.45,2.7654113618049663
MatterGen-mp20-base,WSe2O9_relaxed.cif,0.99990726,-0.7947197813845627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/WSe2O9_relaxed.cif,-1.2330664,WSe2O9,1.5,0.5
MatterGen-mp20-base,Yb2Al5Pd3Rh2_relaxed.cif,9.741634e-05,-0.0448668894119134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Al5Pd3Rh2_relaxed.cif,-0.8661742,Yb2Al5Pd3Rh2,5.333333333333333,2.0138409955990957
MatterGen-mp20-base,Zr5(NbRh4)3_relaxed.cif,-0.0014795214,-0.0508908113392305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5(NbRh4)3_relaxed.cif,-0.6844543,Zr5(NbRh4)3,8.5,1.9874606914351791
MatterGen-mp20-base,Y2Mg(GeS4)2_relaxed.cif,0.99953735,-0.6542884844269952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Mg(GeS4)2_relaxed.cif,-1.4880126,Y2Mg(GeS4)2,2.8461538461538463,1.5613679330911108
MatterGen-mp20-base,Yb4Ge3Pd5_relaxed.cif,-3.2000244e-05,-0.031651739968015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb4Ge3Pd5_relaxed.cif,-0.8553846,Yb4Ge3Pd5,5.166666666666667,3.1578825535827364
MatterGen-mp20-base,Zr4Ga3Co_relaxed.cif,0.0007785149,-0.0347770716333518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr4Ga3Co_relaxed.cif,-0.58565724,Zr4Ga3Co,4.625,2.117634293262177
MatterGen-mp20-base,YbIn2Cu3_relaxed.cif,-0.0014500767,-0.3794398043996774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbIn2Cu3_relaxed.cif,-0.26790717,YbIn2Cu3,5.583333333333333,1.552328000849763
MatterGen-mp20-base,Zr4Cr3Co4_relaxed.cif,-0.0006268546,-1.1192328229104205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr4Cr3Co4_relaxed.cif,-0.16121262,Zr4Cr3Co4,4.7272727272727275,2.5258989071726914
MatterGen-mp20-base,Zr6InNi2_relaxed.cif,0.00017691404,-0.8295848961721044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr6InNi2_relaxed.cif,-0.2820028,Zr6InNi2,2.888888888888889,2.078698548207745
MatterGen-mp20-base,YIn6O7F6_relaxed.cif,1.0008909,-1.574379465088723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YIn6O7F6_relaxed.cif,-2.5887597,YIn6O7F6,3.3,1.452583904633395
MatterGen-mp20-base,WS3_relaxed.cif,-0.0006707497,-8.451247801699969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/WS3_relaxed.cif,-0.54931515,WS3,4.5,1.5
MatterGen-mp20-base,YbAlCu4_relaxed.cif,0.00010295212,-1.0529371785001145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbAlCu4_relaxed.cif,-0.27559963,YbAlCu4,7.0,1.5275252316519468
MatterGen-mp20-base,YC3O8_relaxed.cif,0.9986099,-3.8200307714455577,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YC3O8_relaxed.cif,-1.9579377,YC3O8,1.8333333333333333,1.9075871903765995
MatterGen-mp20-base,YEr3Se4_relaxed.cif,-0.0008821413,-6.477186966133583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YEr3Se4_relaxed.cif,-1.9818329,YEr3Se4,6.0,0.0
MatterGen-mp20-base,ZrTi2Te4Se_relaxed.cif,-9.153038e-05,-0.0841007518674614,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTi2Te4Se_relaxed.cif,-1.1154794,ZrTi2Te4Se,4.5,1.5
MatterGen-mp20-base,Zn9S10_relaxed.cif,1.001011,-2.693337273750161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn9S10_relaxed.cif,-1.1052468,Zn9S10,3.789473684210526,0.40768245749551757
MatterGen-mp20-base,VZn(PO4)2_relaxed.cif,0.9980781,-0.6570663330382163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VZn(PO4)2_relaxed.cif,-2.4480352,VZn(PO4)2,2.0,1.4719601443879744
MatterGen-mp20-base,YTm_relaxed.cif,-0.0005058609,-0.0031055484381843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YTm_relaxed.cif,0.009034947,YTm,12.0,0.0
MatterGen-mp20-base,YbTm2Ge7Ru2_relaxed.cif,-0.0009112358,-8.406476172754563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTm2Ge7Ru2_relaxed.cif,-0.59317684,YbTm2Ge7Ru2,6.0,4.58257569495584
MatterGen-mp20-base,V3Zn_relaxed.cif,-0.00057220086,-6.890413198085673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Zn_relaxed.cif,-0.05928509,V3Zn,9.0,1.7320508075688772
MatterGen-mp20-base,VGaNi2_relaxed.cif,-0.00027332827,-1.932164020742308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VGaNi2_relaxed.cif,-0.28063944,VGaNi2,8.0,0.0
MatterGen-mp20-base,Yb3(CN3)2_relaxed.cif,0.9989741,-0.2627295160753237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3(CN3)2_relaxed.cif,-1.0264832,Yb3(CN3)2,2.4545454545454546,2.104697618689132
MatterGen-mp20-base,V4O3F8_relaxed.cif,1.0011545,-0.2889624107382731,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V4O3F8_relaxed.cif,-2.9163618,V4O3F8,2.466666666666667,1.7838784213679535
MatterGen-mp20-base,Yb2CdCu_relaxed.cif,-0.001602497,-4.797149177642232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2CdCu_relaxed.cif,-0.27879432,Yb2CdCu,8.0,0.0
MatterGen-mp20-base,Zr3Nb2Al3VCr4CSe3N_relaxed.cif,0.00012623146,-1.965797455634252,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Nb2Al3VCr4CSe3N_relaxed.cif,-0.47408563,Zr3Nb2Al3VCr4CSe3N,5.333333333333333,3.5590260840104366
MatterGen-mp20-base,Yb(ZnSi)2_relaxed.cif,-0.000117354095,-4.5486009999981786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb(ZnSi)2_relaxed.cif,-0.32773477,Yb(ZnSi)2,6.8,4.621688003316537
MatterGen-mp20-base,YbZrPt2_relaxed.cif,-0.0005017556,-0.675058373112139,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbZrPt2_relaxed.cif,-1.0797113,YbZrPt2,8.0,0.0
MatterGen-mp20-base,Y3Mg2In2Cu3_relaxed.cif,-0.0006423518,-0.033597368027422,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Mg2In2Cu3_relaxed.cif,-0.32924324,Y3Mg2In2Cu3,4.3,2.147091055358389
MatterGen-mp20-base,ZrCoSe5_relaxed.cif,-0.00016102195,-2.178479790721616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCoSe5_relaxed.cif,-0.7347796,ZrCoSe5,2.857142857142857,1.5518257844571735
MatterGen-mp20-base,ZnGa_relaxed.cif,-0.0005436316,-0.6640761023349332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnGa_relaxed.cif,0.08589366,ZnGa,12.0,0.0
MatterGen-mp20-base,Zr2ReB4Os3_relaxed.cif,0.00012242049,-1.7374945730841589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2ReB4Os3_relaxed.cif,-0.539282,Zr2ReB4Os3,3.6,1.4966629547095767
MatterGen-mp20-base,VCl2O_relaxed.cif,0.0019236021,-0.1480532921357124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCl2O_relaxed.cif,-1.7853669,VCl2O,3.25,1.7853571071357126
MatterGen-mp20-base,YBiRh2_relaxed.cif,-0.0013281815,-1.8240233265359096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YBiRh2_relaxed.cif,-0.5434877,YBiRh2,8.0,0.0
MatterGen-mp20-base,Y2SiC_relaxed.cif,5.210191e-05,-9.542595198519297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2SiC_relaxed.cif,-0.48411795,Y2SiC,3.0,1.0
MatterGen-mp20-base,YbZn3SnSe6_relaxed.cif,0.99879205,-0.0957275698474481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbZn3SnSe6_relaxed.cif,-0.98065495,YbZn3SnSe6,3.272727272727273,1.052348809344566
MatterGen-mp20-base,ZnH3Pd3S5_relaxed.cif,0.99706197,-0.5519998831600097,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnH3Pd3S5_relaxed.cif,-0.5311058,ZnH3Pd3S5,2.4166666666666665,1.4976833963009524
MatterGen-mp20-base,Zr4Ni4O_relaxed.cif,-0.00071302056,-1.51936054297308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr4Ni4O_relaxed.cif,-0.2601176,Zr4Ni4O,2.3333333333333335,0.6666666666666666
MatterGen-mp20-base,Zr11GeSb4_relaxed.cif,0.0004180111,-1.0939237455460925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr11GeSb4_relaxed.cif,-0.6828774,Zr11GeSb4,6.625,1.7275343701356567
MatterGen-mp20-base,Y2Sn5Pt3_relaxed.cif,3.8564205e-05,-1.08482706409685,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Sn5Pt3_relaxed.cif,-0.7273644,Y2Sn5Pt3,4.7,2.8301943396169813
MatterGen-mp20-base,Yb2EuPd3_relaxed.cif,-0.00050102174,-3.761534375915856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2EuPd3_relaxed.cif,-0.81833434,Yb2EuPd3,8.0,0.0
MatterGen-mp20-base,YAlNi5_relaxed.cif,-0.00040882453,-4.014700210100494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YAlNi5_relaxed.cif,-0.48405355,YAlNi5,9.142857142857142,1.456862718169367
MatterGen-mp20-base,Zr2Ti4In_relaxed.cif,-0.00096636266,-0.192845893948703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Ti4In_relaxed.cif,-0.089291,Zr2Ti4In,6.428571428571429,2.610809554642438
MatterGen-mp20-base,Zr(AsPd2)3_relaxed.cif,0.00058778375,-0.94804106281688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr(AsPd2)3_relaxed.cif,-0.54332733,Zr(AsPd2)3,7.6,1.5620499351813308
MatterGen-mp20-base,ZrMnC2_relaxed.cif,-0.0010369979,-0.0893154506612818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMnC2_relaxed.cif,-0.3618309,ZrMnC2,4.666666666666667,1.1785113019775793
MatterGen-mp20-base,YGaRh2_relaxed.cif,-0.0011073276,-2.545322966057339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YGaRh2_relaxed.cif,-0.8310933,YGaRh2,8.0,0.0
MatterGen-mp20-base,Y2Fe3Si2Ni5_relaxed.cif,0.00018585473,-0.0510053549933237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Fe3Si2Ni5_relaxed.cif,-0.40854007,Y2Fe3Si2Ni5,6.333333333333333,4.642796092394707
MatterGen-mp20-base,ZnSi_relaxed.cif,-0.00029883906,-1.2692829382877089,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnSi_relaxed.cif,0.32026234,ZnSi,6.0,0.0
MatterGen-mp20-base,VMoN_relaxed.cif,-0.0014378205,-0.2387509874056556,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VMoN_relaxed.cif,-0.6509783,VMoN,4.333333333333333,1.247219128924647
MatterGen-mp20-base,Yb2ZnAs2_relaxed.cif,-2.3748726e-05,-0.0169328017827783,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2ZnAs2_relaxed.cif,-1.0032452,Yb2ZnAs2,5.2,1.8330302779823358
MatterGen-mp20-base,Zr2VCuSe6_relaxed.cif,0.00045989454,-1.2241472399588165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2VCuSe6_relaxed.cif,-1.034796,Zr2VCuSe6,4.5,2.0615528128088303
MatterGen-mp20-base,YCl2_relaxed.cif,0.0011896789,-2.034227922524453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCl2_relaxed.cif,-2.4750433,YCl2,4.0,1.4142135623730951
MatterGen-mp20-base,V7Co(B3C2)2_relaxed.cif,-0.00024808198,-0.0872118230725971,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V7Co(B3C2)2_relaxed.cif,-0.6281316,V7Co(B3C2)2,4.055555555555555,2.391471472225654
MatterGen-mp20-base,ZrIr4_relaxed.cif,-0.001714386,-7.991428276788236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrIr4_relaxed.cif,-0.6111337,ZrIr4,8.0,2.449489742783178
MatterGen-mp20-base,YbTi2Co9_relaxed.cif,-0.0018683262,-0.0125588833013392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTi2Co9_relaxed.cif,-0.17594776,YbTi2Co9,8.583333333333334,1.9346977943739831
MatterGen-mp20-base,ZnCuO3_relaxed.cif,-0.003237933,-6.753377418000213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCuO3_relaxed.cif,-0.8992177,ZnCuO3,2.8,0.7483314773547882
MatterGen-mp20-base,YbTmTl2_relaxed.cif,-0.00053251535,-2.99624374114117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTmTl2_relaxed.cif,-0.34821302,YbTmTl2,8.0,0.0
MatterGen-mp20-base,YbBe3P2_relaxed.cif,-0.0017724782,-6.395533255706181,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbBe3P2_relaxed.cif,-0.62798315,YbBe3P2,5.0,0.816496580927726
MatterGen-mp20-base,YbYF4_relaxed.cif,0.0029967315,-0.8620312931337536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbYF4_relaxed.cif,-4.248477,YbYF4,4.0,1.8257418583505538
MatterGen-mp20-base,Yb4B8C3_relaxed.cif,0.0022254027,-4.7518831726072187e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb4B8C3_relaxed.cif,-0.39459348,Yb4B8C3,3.6,2.388863048955856
MatterGen-mp20-base,Zr4CdHg3_relaxed.cif,-0.0007179864,-5.371111295699729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr4CdHg3_relaxed.cif,-0.1624752,Zr4CdHg3,12.0,0.0
MatterGen-mp20-base,Yb6SiPt5_relaxed.cif,-0.00041275844,-0.4528721151806708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb6SiPt5_relaxed.cif,-1.0834013,Yb6SiPt5,3.5,2.0207259421636903
MatterGen-mp20-base,Y(AsPd3)2_relaxed.cif,0.00030559674,-0.8684119784323928,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(AsPd3)2_relaxed.cif,-0.57554775,Y(AsPd3)2,4.555555555555555,2.543449587168799
MatterGen-mp20-base,YbTeO4_relaxed.cif,-0.0035522021,-3.115431705034078e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTeO4_relaxed.cif,-2.2690604,YbTeO4,3.0,2.160246899469287
MatterGen-mp20-base,Y6Ni3Ge10_relaxed.cif,-0.00093999505,-8.882553352867134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y6Ni3Ge10_relaxed.cif,-0.7455815,Y6Ni3Ge10,5.0,2.8837110593268895
MatterGen-mp20-base,Zr3Si4Mo3W2_relaxed.cif,0.0012266412,-9.262108478933014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Si4Mo3W2_relaxed.cif,-0.54344624,Zr3Si4Mo3W2,5.25,1.6393596310755
MatterGen-mp20-base,Zr3Ni_relaxed.cif,0.00034669787,-1.043970553403031e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Ni_relaxed.cif,-0.20469499,Zr3Ni,3.0,1.7320508075688772
MatterGen-mp20-base,YMgF6_relaxed.cif,1.0020884,-0.3281738474430458,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMgF6_relaxed.cif,-3.632528,YMgF6,2.375,1.8666480653835098
MatterGen-mp20-base,Y6CoSi5_relaxed.cif,-0.00017473847,-0.0437847175296266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y6CoSi5_relaxed.cif,-0.7655293,Y6CoSi5,3.6666666666666665,2.494438257849294
MatterGen-mp20-base,ZrNiTeSe_relaxed.cif,-0.001225125,-0.1522609649224477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrNiTeSe_relaxed.cif,-1.0887712,ZrNiTeSe,4.0,3.0
MatterGen-mp20-base,ZrTi3C4_relaxed.cif,-0.0024521202,2.2502808107011005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTi3C4_relaxed.cif,-0.8110237,ZrTi3C4,6.0,0.0
MatterGen-mp20-base,Zr3TiPb5_relaxed.cif,-0.0009980276,-0.0193765092290243,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3TiPb5_relaxed.cif,-0.16968507,Zr3TiPb5,6.777777777777778,1.90191586318041
MatterGen-mp20-base,YErZn2_relaxed.cif,-0.0014421344,-5.5942437975060564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YErZn2_relaxed.cif,-0.354671,YErZn2,8.0,0.0
MatterGen-mp20-base,Y3ZnSi3_relaxed.cif,-0.0011751801,-2.303038459364334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3ZnSi3_relaxed.cif,-0.7362665,Y3ZnSi3,6.285714285714286,2.312344865176949
MatterGen-mp20-base,YbInBi_relaxed.cif,-0.0011682883,-0.8150263349153966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbInBi_relaxed.cif,-0.50098217,YbInBi,10.0,0.0
MatterGen-mp20-base,V2S3_relaxed.cif,-0.0006607622,-0.1054431372468742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2S3_relaxed.cif,-1.3073989,V2S3,4.3,1.1874342087037917
MatterGen-mp20-base,YMn2O5_relaxed.cif,-0.0033045448,-2.651274380048441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMn2O5_relaxed.cif,-2.5112247,YMn2O5,3.5,1.5811388300841898
MatterGen-mp20-base,ZnIn2CuSe4_relaxed.cif,0.99866164,-0.6238986482502885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnIn2CuSe4_relaxed.cif,-0.4664644,ZnIn2CuSe4,3.375,1.1110243021644486
MatterGen-mp20-base,Zr2TaB2C_relaxed.cif,-0.0002856478,-4.63912638982458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2TaB2C_relaxed.cif,-0.3964793,Zr2TaB2C,3.5,2.0615528128088303
MatterGen-mp20-base,YIn2BrO4_relaxed.cif,0.9996669,-0.5177018795715286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YIn2BrO4_relaxed.cif,-2.5314975,YIn2BrO4,3.25,1.984313483298443
MatterGen-mp20-base,Zr2Mn3FeGe2_relaxed.cif,-0.00066625327,-1.205291127034806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Mn3FeGe2_relaxed.cif,-0.27120396,Zr2Mn3FeGe2,4.0,1.9364916731037085
MatterGen-mp20-base,Y(Si2Os)2_relaxed.cif,-0.00026402622,-0.0608732358668007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(Si2Os)2_relaxed.cif,-0.59052014,Y(Si2Os)2,6.285714285714286,2.813959371941744
MatterGen-mp20-base,V3O8F_relaxed.cif,1.0029846,-1.4950230913135911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3O8F_relaxed.cif,-1.9882731,V3O8F,1.6666666666666667,0.9428090415820634
MatterGen-mp20-base,Zn3Mo3As4_relaxed.cif,0.00019389391,-2.5388738066034686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Mo3As4_relaxed.cif,-0.19868028,Zn3Mo3As4,7.4,1.1135528725660042
MatterGen-mp20-base,Zn3WO6_relaxed.cif,0.99984026,-0.3907522992712461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3WO6_relaxed.cif,-1.8950993,Zn3WO6,3.3,1.4177446878757827
MatterGen-mp20-base,Zr2Sb3Pt7_relaxed.cif,-0.00097528845,-0.0993330322652126,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Sb3Pt7_relaxed.cif,-0.73948073,Zr2Sb3Pt7,6.75,2.203217344400381
MatterGen-mp20-base,YbCu4GePd6_relaxed.cif,-0.00028925762,-0.006392654776975,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCu4GePd6_relaxed.cif,-0.38156742,YbCu4GePd6,10.166666666666666,1.9075871903765995
MatterGen-mp20-base,YbBr2O7_relaxed.cif,1.0023996,-0.9693821824786992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbBr2O7_relaxed.cif,-1.0321308,YbBr2O7,2.0,1.6733200530681511
MatterGen-mp20-base,V3Fe(O2F5)2_relaxed.cif,1.0019394,-0.7771231723341386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Fe(O2F5)2_relaxed.cif,-2.59782,V3Fe(O2F5)2,1.3888888888888888,0.590563656263036
MatterGen-mp20-base,ZnCu3PS6_relaxed.cif,1.0005319,-0.0996257920131818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCu3PS6_relaxed.cif,-0.5722123,ZnCu3PS6,2.909090909090909,1.083306844346635
MatterGen-mp20-base,Y2SnB2HPd2_relaxed.cif,-0.00073274225,-0.4545833483092081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2SnB2HPd2_relaxed.cif,-0.64792025,Y2SnB2HPd2,2.0,1.0
MatterGen-mp20-base,V4O2F9_relaxed.cif,1.0018834,-0.2407507822089343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V4O2F9_relaxed.cif,-3.026701,V4O2F9,2.6,1.083205120618128
MatterGen-mp20-base,VTe_relaxed.cif,0.0009011179,-1.40503970051175e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VTe_relaxed.cif,-0.15026867,VTe,6.0,0.0
MatterGen-mp20-base,Y2ZnGe3_relaxed.cif,-0.0012719706,-0.0147674101611616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2ZnGe3_relaxed.cif,-0.67607963,Y2ZnGe3,5.333333333333333,1.699673171197595
MatterGen-mp20-base,ZrFeBr6_relaxed.cif,-0.0007094331,-0.0827941622486894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrFeBr6_relaxed.cif,-1.4983478,ZrFeBr6,3.0,1.7320508075688772
MatterGen-mp20-base,Y2Mg9_relaxed.cif,-0.0014721528,-0.9109204508403774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Mg9_relaxed.cif,-0.044966325,Y2Mg9,8.909090909090908,2.466301812045552
MatterGen-mp20-base,YGe3Ir_relaxed.cif,-0.00041267276,-0.1459702903918065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YGe3Ir_relaxed.cif,-0.6469795,YGe3Ir,4.6,4.409081537009721
MatterGen-mp20-base,Yb9CdGa4Si5_relaxed.cif,-0.00042095408,-0.0364995581216999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb9CdGa4Si5_relaxed.cif,-0.4888067,Yb9CdGa4Si5,5.105263157894737,2.9180876369745503
MatterGen-mp20-base,Zr2Au3_relaxed.cif,0.0010447875,-0.5503719201018695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Au3_relaxed.cif,-0.62086785,Zr2Au3,8.8,0.9797958971132713
MatterGen-mp20-base,Yb5ZnPd6_relaxed.cif,-0.00014740229,-0.3459418452408964,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb5ZnPd6_relaxed.cif,-0.833547,Yb5ZnPd6,8.166666666666666,0.3726779962499649
MatterGen-mp20-base,YbCo2B2C_relaxed.cif,-0.00088693947,6.125958319387208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCo2B2C_relaxed.cif,-0.39479148,YbCo2B2C,2.6666666666666665,1.3743685418725535
MatterGen-mp20-base,YTmN2_relaxed.cif,0.999815,-1.1313740548589205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YTmN2_relaxed.cif,-1.9175005,YTmN2,6.0,0.0
MatterGen-mp20-base,YHoGaCo15_relaxed.cif,-0.00084974617,-1.2337075909208288e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YHoGaCo15_relaxed.cif,-0.10612154,YHoGaCo15,8.38888888888889,2.085369375458162
MatterGen-mp20-base,YbPr6Ho_relaxed.cif,-0.0005292706,-6.94153842798254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbPr6Ho_relaxed.cif,0.025457442,YbPr6Ho,12.0,0.0
MatterGen-mp20-base,Y2CdRu_relaxed.cif,-0.0012434162,-9.372073016079832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2CdRu_relaxed.cif,-0.25212255,Y2CdRu,8.0,0.0
MatterGen-mp20-base,VCo2Si_relaxed.cif,0.0004408434,4.1442229245780776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCo2Si_relaxed.cif,-0.48275584,VCo2Si,8.0,0.0
MatterGen-mp20-base,Yb9Co_relaxed.cif,-0.002256021,-4.7431925632333306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb9Co_relaxed.cif,0.0017244816,Yb9Co,5.4,5.053711507397312
MatterGen-mp20-base,YFe2Re3_relaxed.cif,-0.0015246347,-1.0426172056909733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFe2Re3_relaxed.cif,-0.06457304,YFe2Re3,5.25,1.0103629710818451
MatterGen-mp20-base,Yb(GaNi)2_relaxed.cif,-0.001062721,-7.77701353081265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb(GaNi)2_relaxed.cif,-0.54175025,Yb(GaNi)2,6.8,4.621688003316537
MatterGen-mp20-base,Zr3Ga2Re7_relaxed.cif,-0.0010436922,-0.0639797430125039,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Ga2Re7_relaxed.cif,-0.16010422,Zr3Ga2Re7,7.666666666666667,1.3743685418725535
MatterGen-mp20-base,Zn(NiSe2)2_relaxed.cif,-1.3165176e-05,-0.7317800102139757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn(NiSe2)2_relaxed.cif,-0.5473791,Zn(NiSe2)2,4.571428571428571,0.9035079029052512
MatterGen-mp20-base,VPt3_relaxed.cif,-0.0010730103,-7.035171390869165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VPt3_relaxed.cif,-0.4596596,VPt3,12.0,0.0
MatterGen-mp20-base,V3O3F5_relaxed.cif,1.001439,-0.3311283549950937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3O3F5_relaxed.cif,-2.8632221,V3O3F5,1.8181818181818181,0.7158188976374374
MatterGen-mp20-base,Zn3Cd3N4_relaxed.cif,0.0012275837,-0.0748625788409297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn3Cd3N4_relaxed.cif,0.14388472,Zn3Cd3N4,3.8,0.6
MatterGen-mp20-base,ZrVFe2_relaxed.cif,-0.0013070442,-0.0219689633800916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrVFe2_relaxed.cif,-0.09902865,ZrVFe2,4.333333333333333,1.3743685418725535
MatterGen-mp20-base,VO3_relaxed.cif,0.9995663,-5.951164661476186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VO3_relaxed.cif,-2.103121,VO3,1.5,0.5
MatterGen-mp20-base,YZn3_relaxed.cif,-0.0005120635,-7.163166919302657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YZn3_relaxed.cif,-0.37891644,YZn3,6.3125,1.8275239396516807
MatterGen-mp20-base,Y3Cu2S3O2_relaxed.cif,0.006333757,-2.047356808592632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Cu2S3O2_relaxed.cif,-2.2462628,Y3Cu2S3O2,4.0,1.5491933384829668
MatterGen-mp20-base,YbHf2Si8MoW6_relaxed.cif,0.0014832765,-0.05500097852115,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbHf2Si8MoW6_relaxed.cif,-0.37321568,YbHf2Si8MoW6,5.611111111111111,1.4582671942674097
MatterGen-mp20-base,YCrBN_relaxed.cif,-0.0022364706,-1.415870239748623e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCrBN_relaxed.cif,-1.0048543,YCrBN,2.75,0.4330127018922193
MatterGen-mp20-base,V3Ru_relaxed.cif,-0.0008419715,-9.518498614344789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Ru_relaxed.cif,-0.24566597,V3Ru,8.0,0.0
MatterGen-mp20-base,Yb(AgGe)2_relaxed.cif,0.00050041825,-1.3248794138798197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb(AgGe)2_relaxed.cif,-0.36258906,Yb(AgGe)2,5.2,5.5641710972974225
MatterGen-mp20-base,Yb2ZnIn_relaxed.cif,-0.0006540455,-5.443093094791669e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2ZnIn_relaxed.cif,-0.4048717,Yb2ZnIn,8.0,0.0
MatterGen-mp20-base,Zn2Cu3S4_relaxed.cif,1.0010284,-0.0519064867379237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2Cu3S4_relaxed.cif,-0.71934247,Zn2Cu3S4,4.444444444444445,0.49690399499995325
MatterGen-mp20-base,Zr3Ti(ZnN2)4_relaxed.cif,0.0014214441,-0.4492419873222791,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Ti(ZnN2)4_relaxed.cif,-1.0072969,Zr3Ti(ZnN2)4,4.4375,1.7309228030157786
MatterGen-mp20-base,YFeNi7B4_relaxed.cif,-0.0013727769,-0.0432126436110498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFeNi7B4_relaxed.cif,-0.40296358,YFeNi7B4,3.076923076923077,1.4390989949130544
MatterGen-mp20-base,YZn3B_relaxed.cif,-0.00083966553,-0.0486997029089836,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YZn3B_relaxed.cif,-0.23223767,YZn3B,4.4,4.029888335921977
MatterGen-mp20-base,ZrMn5BC_relaxed.cif,-0.002620399,-1.547507503896677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMn5BC_relaxed.cif,-0.269581,ZrMn5BC,3.0,1.5
MatterGen-mp20-base,ZnAuO2_relaxed.cif,-0.0017699152,-0.0353994853949635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnAuO2_relaxed.cif,-1.0723817,ZnAuO2,3.5,0.7071067811865476
MatterGen-mp20-base,V5CoB6_relaxed.cif,-0.00053973123,-0.091948458092526,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5CoB6_relaxed.cif,-0.65015507,V5CoB6,4.083333333333333,2.177855724228663
MatterGen-mp20-base,Y(GaCu)2_relaxed.cif,-0.0011694692,-0.0327813142169767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(GaCu)2_relaxed.cif,-0.43538746,Y(GaCu)2,6.0,3.03315017762062
MatterGen-mp20-base,Zr3Zn4P8Pd5_relaxed.cif,0.00028724596,-0.0614018892709114,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Zn4P8Pd5_relaxed.cif,-0.6905966,Zr3Zn4P8Pd5,4.35,1.6815171720800237
MatterGen-mp20-base,Yb2CdAu_relaxed.cif,-0.00056649745,-4.8344117586737896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2CdAu_relaxed.cif,-0.66289353,Yb2CdAu,8.0,0.0
MatterGen-mp20-base,ZrZn4Ge_relaxed.cif,-0.00077753514,-0.0170753056723098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrZn4Ge_relaxed.cif,-0.27666077,ZrZn4Ge,5.833333333333333,3.9122315314351677
MatterGen-mp20-base,Y2Fe(MoO5)2_relaxed.cif,1.0008105,-0.4418672784578576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Fe(MoO5)2_relaxed.cif,-2.6492126,Y2Fe(MoO5)2,2.466666666666667,1.8208667044996885
MatterGen-mp20-base,VCr(CuS4)2_relaxed.cif,0.00023157895,-0.019016212668044,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCr(CuS4)2_relaxed.cif,-0.76538396,VCr(CuS4)2,3.4166666666666665,1.114924013354971
MatterGen-mp20-base,YbEuPd2_relaxed.cif,-0.00069064647,-8.374515869690148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbEuPd2_relaxed.cif,-0.7939639,YbEuPd2,8.0,0.0
MatterGen-mp20-base,Y4O5_relaxed.cif,1.0013077,-0.1996791514933996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4O5_relaxed.cif,-3.629907,Y4O5,4.333333333333333,1.247219128924647
MatterGen-mp20-base,YLuHg2_relaxed.cif,-0.0014913194,-7.31378441580542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YLuHg2_relaxed.cif,-0.47805604,YLuHg2,8.0,0.0
MatterGen-mp20-base,Zr3Pt2_relaxed.cif,-7.151812e-05,-9.547312757166278e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Pt2_relaxed.cif,-0.89446604,Zr3Pt2,5.3,1.4866068747318506
MatterGen-mp20-base,Zr5Re3Os2_relaxed.cif,-0.0003245771,-1.015109560123273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5Re3Os2_relaxed.cif,-0.353899,Zr5Re3Os2,8.0,0.0
MatterGen-mp20-base,Y7Co3_relaxed.cif,-0.00097436085,-1.104692673514471e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y7Co3_relaxed.cif,-0.18484423,Y7Co3,3.0,1.61245154965971
MatterGen-mp20-base,V3CrCuBi2O12F_relaxed.cif,1.0003023,-0.4997259028608396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3CrCuBi2O12F_relaxed.cif,-1.993913,V3CrCuBi2O12F,2.0,1.140175425099138
MatterGen-mp20-base,ZrCuSbTe_relaxed.cif,-0.00069775805,-5.8700524852716735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCuSbTe_relaxed.cif,-0.6461547,ZrCuSbTe,4.25,1.0897247358851685
MatterGen-mp20-base,YErPd7Pb_relaxed.cif,-9.904057e-05,-8.075309673394563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YErPd7Pb_relaxed.cif,-0.75747406,YErPd7Pb,10.8,1.32664991614216
MatterGen-mp20-base,Yb(GePt)2_relaxed.cif,0.00029433146,-1.1315701500862585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb(GePt)2_relaxed.cif,-0.82467127,Yb(GePt)2,5.2,1.469693845669907
MatterGen-mp20-base,Yb2Lu3Sn4Pd3_relaxed.cif,0.00023846328,-0.2091631592526676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Lu3Sn4Pd3_relaxed.cif,-0.7788558,Yb2Lu3Sn4Pd3,6.0,2.857738033247041
MatterGen-mp20-base,VGaRu2_relaxed.cif,-0.0013351701,-8.848168904548815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VGaRu2_relaxed.cif,-0.3875804,VGaRu2,8.0,0.0
MatterGen-mp20-base,YCo13B4_relaxed.cif,-0.001601968,-0.7314678956226187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCo13B4_relaxed.cif,-0.22478364,YCo13B4,3.2222222222222223,2.2986845406196887
MatterGen-mp20-base,Zn2PNO7_relaxed.cif,0.9987018,-0.5922925269206216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2PNO7_relaxed.cif,-1.7384113,Zn2PNO7,1.7272727272727273,1.0523488093445659
MatterGen-mp20-base,YBi5(RhSe)3_relaxed.cif,-0.002250962,-0.9284196539049504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YBi5(RhSe)3_relaxed.cif,-0.6644496,YBi5(RhSe)3,3.1666666666666665,1.3437096247164249
MatterGen-mp20-base,ZrMn2V2Sn3_relaxed.cif,-0.00025917962,-0.0110307317904603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMn2V2Sn3_relaxed.cif,-0.05283919,ZrMn2V2Sn3,11.0,1.7320508075688772
MatterGen-mp20-base,ZnCl4_relaxed.cif,0.9979974,-0.0478559594774535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCl4_relaxed.cif,-1.2511958,ZnCl4,1.6,0.8
MatterGen-mp20-base,YbGa3Ni_relaxed.cif,-0.0022130199,-0.5476234849327967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbGa3Ni_relaxed.cif,-0.5227425,YbGa3Ni,6.8,4.621688003316537
MatterGen-mp20-base,YbNdCd2_relaxed.cif,-0.00071284175,-7.586821842831016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbNdCd2_relaxed.cif,-0.37684512,YbNdCd2,8.0,0.0
MatterGen-mp20-base,VFe15_relaxed.cif,-0.0015700832,7.19844533519276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VFe15_relaxed.cif,-0.059920892,VFe15,8.0,0.0
MatterGen-mp20-base,YbSb3Pt2_relaxed.cif,-0.0012067072,-0.0866812567909473,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbSb3Pt2_relaxed.cif,-0.7703258,YbSb3Pt2,3.6666666666666665,1.1055415967851334
MatterGen-mp20-base,Y2Cu5Sn2Sb_relaxed.cif,0.0007657707,-0.0421914842446559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Cu5Sn2Sb_relaxed.cif,-0.46026582,Y2Cu5Sn2Sb,6.2,1.6613247725836149
MatterGen-mp20-base,Y3Si(HO4)2_relaxed.cif,0.9999964,-2.13860905892809,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Si(HO4)2_relaxed.cif,-3.1536932,Y3Si(HO4)2,2.357142857142857,1.6303874586447609
MatterGen-mp20-base,VNiSe3_relaxed.cif,0.00079756975,-0.3393904483834673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VNiSe3_relaxed.cif,-0.6937945,VNiSe3,4.2,1.469693845669907
MatterGen-mp20-base,Zr2(SiRu)5_relaxed.cif,0.00076025724,-0.920758304519494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2(SiRu)5_relaxed.cif,-0.7903043,Zr2(SiRu)5,5.833333333333333,2.793842435706702
MatterGen-mp20-base,YBi3_relaxed.cif,-0.0010036901,-1.3144224989830888,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YBi3_relaxed.cif,-0.33359385,YBi3,12.0,0.0
MatterGen-mp20-base,Y3Ti2AgO9_relaxed.cif,1.0015389,-1.502730876089451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Ti2AgO9_relaxed.cif,-3.39513,Y3Ti2AgO9,2.6666666666666665,1.4452988925785868
MatterGen-mp20-base,ZrTa3(AlFe3)2_relaxed.cif,0.00018658862,-0.0271909742873496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTa3(AlFe3)2_relaxed.cif,-0.28974298,ZrTa3(AlFe3)2,5.0,3.8297084310253524
MatterGen-mp20-base,YbPd5_relaxed.cif,-0.0007228404,-1.0045006692427149e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbPd5_relaxed.cif,-0.5073379,YbPd5,12.0,0.0
MatterGen-mp20-base,Yb3Co2Si5_relaxed.cif,0.0004454255,-0.0867621617100095,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Co2Si5_relaxed.cif,-0.6081296,Yb3Co2Si5,5.25,3.344772040064913
MatterGen-mp20-base,Zr2Nb2V3P5_relaxed.cif,0.00044901296,-0.0204281655113948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Nb2V3P5_relaxed.cif,-1.0136096,Zr2Nb2V3P5,6.083333333333333,1.7539637649874324
MatterGen-mp20-base,YbSm3_relaxed.cif,-0.00039511174,-4.871253793977893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbSm3_relaxed.cif,0.07276416,YbSm3,12.0,0.0
MatterGen-mp20-base,Yb(CuP)2_relaxed.cif,0.0010835677,-1.3464947313979434e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb(CuP)2_relaxed.cif,-0.6385517,Yb(CuP)2,6.8,4.621688003316537
MatterGen-mp20-base,YbZnCu2P_relaxed.cif,-0.00069049373,-1.256173276831614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbZnCu2P_relaxed.cif,-0.5658896,YbZnCu2P,6.0,3.03315017762062
MatterGen-mp20-base,YbTmAu2_relaxed.cif,-3.2298267e-05,-4.8653174692511335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbTmAu2_relaxed.cif,-0.9498184,YbTmAu2,8.0,0.0
MatterGen-mp20-base,YCu2_relaxed.cif,0.0014621541,-0.7011265289173537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCu2_relaxed.cif,-0.27469757,YCu2,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Yb2GdGe_relaxed.cif,-5.0909817e-05,-0.4172583311809434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2GdGe_relaxed.cif,-0.4881251,Yb2GdGe,9.0,1.7320508075688772
MatterGen-mp20-base,Zr2FeRuRh2_relaxed.cif,-0.0012834333,-1.0010736146628745,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2FeRuRh2_relaxed.cif,-0.55955243,Zr2FeRuRh2,7.0,1.2909944487358056
MatterGen-mp20-base,YbCoSi3_relaxed.cif,0.0005196966,-0.2399179768808462,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCoSi3_relaxed.cif,-0.5347072,YbCoSi3,6.8,2.638181191654584
MatterGen-mp20-base,YCu3Ge2_relaxed.cif,0.00055708364,-0.0366817903175441,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCu3Ge2_relaxed.cif,-0.4368099,YCu3Ge2,6.166666666666667,3.624760528488591
MatterGen-mp20-base,Y5Fe4ReSi6RuC_relaxed.cif,-0.00037079677,-0.0590338639393159,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Fe4ReSi6RuC_relaxed.cif,-0.5967272,Y5Fe4ReSi6RuC,3.7222222222222223,2.103054803416411
MatterGen-mp20-base,ZrTa2Ga(SnC)2_relaxed.cif,0.00038872287,-1.890425581506516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTa2Ga(SnC)2_relaxed.cif,-0.5288116,ZrTa2Ga(SnC)2,4.625,1.4947825928876748
MatterGen-mp20-base,Yb10Sb3Ir_relaxed.cif,-0.0010981783,-4.999689331460934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb10Sb3Ir_relaxed.cif,-0.7685336,Yb10Sb3Ir,3.5,2.5284100029182657
MatterGen-mp20-base,Yb2Cu3(GeAs)2_relaxed.cif,-6.010756e-05,-0.0283479175416542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Cu3(GeAs)2_relaxed.cif,-0.5640266,Yb2Cu3(GeAs)2,5.888888888888889,2.1314806770278754
MatterGen-mp20-base,ZnCd(GeO3)2_relaxed.cif,0.9991739,-0.2721965623272321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCd(GeO3)2_relaxed.cif,-1.9087939,ZnCd(GeO3)2,2.5,1.396424004376894
MatterGen-mp20-base,Zr6CoSn4Bi_relaxed.cif,0.0010674372,-0.0505109599225449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr6CoSn4Bi_relaxed.cif,-0.5432348,Zr6CoSn4Bi,5.833333333333333,2.153807997220014
MatterGen-mp20-base,Y3Zn5Ge4_relaxed.cif,-0.0012373328,-0.1350815109061986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Zn5Ge4_relaxed.cif,-0.50801814,Y3Zn5Ge4,6.0,4.358898943540674
MatterGen-mp20-base,V7Ga2Sn_relaxed.cif,0.00080373883,-0.0260442006192943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V7Ga2Sn_relaxed.cif,-0.16649604,V7Ga2Sn,8.1,1.57797338380595
MatterGen-mp20-base,YNi3P_relaxed.cif,-0.0004905015,-0.0867558927142527,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YNi3P_relaxed.cif,-0.7895398,YNi3P,4.4,4.029888335921977
MatterGen-mp20-base,ZnSi6P5_relaxed.cif,0.99981344,-1.2045991470383235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnSi6P5_relaxed.cif,0.030908808,ZnSi6P5,3.75,0.4330127018922193
MatterGen-mp20-base,Yb2ScAl5Ni_relaxed.cif,-0.00028358027,-1.238812784149694e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2ScAl5Ni_relaxed.cif,-0.40779203,Yb2ScAl5Ni,6.111111111111111,5.526591162420395
MatterGen-mp20-base,V3(CuO3)2_relaxed.cif,0.36279163,-1.386008732175883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3(CuO3)2_relaxed.cif,-2.0069268,V3(CuO3)2,4.363636363636363,1.0679400113155209
MatterGen-mp20-base,Yb2P_relaxed.cif,-0.00078240037,-8.13398433788294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2P_relaxed.cif,-1.0540098,Yb2P,7.333333333333333,1.699673171197595
MatterGen-mp20-base,YReN2_relaxed.cif,-0.0011803806,-0.6681624418865296,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YReN2_relaxed.cif,-1.0521157,YReN2,4.0,2.449489742783178
MatterGen-mp20-base,Y2TlHg_relaxed.cif,-0.0019101426,-4.3467240329922375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2TlHg_relaxed.cif,-0.4333246,Y2TlHg,8.0,0.0
MatterGen-mp20-base,YbZrSnO6_relaxed.cif,0.0019486994,-0.9678814601065552,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbZrSnO6_relaxed.cif,-2.7196183,YbZrSnO6,4.222222222222222,1.9309052441091963
MatterGen-mp20-base,YbMg(RuO4)2_relaxed.cif,0.0023993142,-1.364191824808836,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbMg(RuO4)2_relaxed.cif,-1.9978001,YbMg(RuO4)2,2.5,2.327373340628157
MatterGen-mp20-base,ZrTi3CrAgS8_relaxed.cif,-0.00027205423,-0.0336339407374315,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTi3CrAgS8_relaxed.cif,-1.5222831,ZrTi3CrAgS8,4.5,1.0522085616183026
MatterGen-mp20-base,YHoTl2_relaxed.cif,-0.0006676614,-3.764397406068164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YHoTl2_relaxed.cif,-0.34984607,YHoTl2,8.0,0.0
MatterGen-mp20-base,Y3HoFe8_relaxed.cif,-0.0008045919,-1.1118993562725408,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3HoFe8_relaxed.cif,0.008863881,Y3HoFe8,4.666666666666667,2.808716591058786
MatterGen-mp20-base,Yb3Mg2Tl3_relaxed.cif,-0.0009221062,-0.1833555462942107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Mg2Tl3_relaxed.cif,-0.2991373,Yb3Mg2Tl3,7.125,2.027159342528357
MatterGen-mp20-base,Y(FeGe)2_relaxed.cif,-0.0010036454,-1.441836911706119,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(FeGe)2_relaxed.cif,-0.4806655,Y(FeGe)2,6.8,4.621688003316537
MatterGen-mp20-base,Y4Ge5Pt2_relaxed.cif,-0.0011486709,-1.104556716313798e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4Ge5Pt2_relaxed.cif,-0.9739479,Y4Ge5Pt2,4.909090909090909,2.778310325442932
MatterGen-mp20-base,ZnGaP2_relaxed.cif,1.0000426,-0.0423264168900084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnGaP2_relaxed.cif,-0.35557786,ZnGaP2,4.0,0.0
MatterGen-mp20-base,ZnCr3O10_relaxed.cif,1.000938,-3.024195948450998e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnCr3O10_relaxed.cif,-1.5970342,ZnCr3O10,1.8571428571428572,1.5518257844571737
MatterGen-mp20-base,VAuS_relaxed.cif,-0.00022123754,-0.2541915069128937,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VAuS_relaxed.cif,-0.83570373,VAuS,3.3333333333333335,0.4714045207910317
MatterGen-mp20-base,VFe5CoO13_relaxed.cif,-0.0010446273,-1.4054731292704052,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VFe5CoO13_relaxed.cif,-1.6387349,VFe5CoO13,3.2,1.503329637837291
MatterGen-mp20-base,YAg2Pb_relaxed.cif,-0.0004904568,-0.6509692413527816,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YAg2Pb_relaxed.cif,-0.314157,YAg2Pb,8.0,0.0
MatterGen-mp20-base,YCuO2_relaxed.cif,0.0017826371,-2.570551940010425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCuO2_relaxed.cif,-2.4659088,YCuO2,3.0,1.0
MatterGen-mp20-base,Zr(Mn2Te3)2_relaxed.cif,5.294755e-05,-0.1374588798054449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr(Mn2Te3)2_relaxed.cif,-0.42176205,Zr(Mn2Te3)2,5.454545454545454,1.0756508696544755
MatterGen-mp20-base,Y(ZnP)2_relaxed.cif,0.00055637583,-0.4904008552630304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y(ZnP)2_relaxed.cif,-0.72600126,Y(ZnP)2,6.4,1.9595917942265424
MatterGen-mp20-base,Yb3In5Ni4_relaxed.cif,-0.0015182681,-0.0464500240672376,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3In5Ni4_relaxed.cif,-0.40882334,Yb3In5Ni4,3.25,1.0897247358851685
MatterGen-mp20-base,Y2I2N_relaxed.cif,1.0000788,-0.0075463677983652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2I2N_relaxed.cif,-1.7551545,Y2I2N,3.2,0.9797958971132712
MatterGen-mp20-base,YHfZr2O8_relaxed.cif,0.99794316,-1.564810897404023e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YHfZr2O8_relaxed.cif,-3.8264902,YHfZr2O8,3.6666666666666665,1.699673171197595
MatterGen-mp20-base,Y2Mn2Co3Si4_relaxed.cif,-5.2575022e-05,-1.5493031374378832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Mn2Co3Si4_relaxed.cif,-0.6398104,Y2Mn2Co3Si4,5.818181818181818,3.9958656319701658
MatterGen-mp20-base,Yb2ZnAu_relaxed.cif,0.00031440705,-6.665501325362978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2ZnAu_relaxed.cif,-0.67718005,Yb2ZnAu,8.0,0.0
MatterGen-mp20-base,ZrTi3(MnNi)4_relaxed.cif,-0.0008803606,-0.0200020189987896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTi3(MnNi)4_relaxed.cif,-0.29910147,ZrTi3(MnNi)4,7.916666666666667,0.27638539919628335
MatterGen-mp20-base,V3Co2S7_relaxed.cif,0.0007850714,-0.0105136136212793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3Co2S7_relaxed.cif,-1.0950837,V3Co2S7,4.5,0.9574271077563381
MatterGen-mp20-base,Y2TePb2Se7_relaxed.cif,0.9942696,-0.5221055997460893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2TePb2Se7_relaxed.cif,-1.2436427,Y2TePb2Se7,3.3333333333333335,1.3743685418725535
MatterGen-mp20-base,Zn5Si3N8_relaxed.cif,0.9980879,-0.0847415040549228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn5Si3N8_relaxed.cif,-0.690109,Zn5Si3N8,3.0,1.1726039399558574
MatterGen-mp20-base,Zr3Co2P7_relaxed.cif,-0.0003263466,-1.64984280712858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Co2P7_relaxed.cif,-0.9402294,Zr3Co2P7,4.833333333333333,2.9953667926019047
MatterGen-mp20-base,YbNi2_relaxed.cif,-0.0012727566,-6.177419349923138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbNi2_relaxed.cif,-0.3902644,YbNi2,6.833333333333333,4.139914116124741
MatterGen-mp20-base,ZrZn3Au4_relaxed.cif,0.00018079579,-0.617745957414951,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrZn3Au4_relaxed.cif,-0.3647801,ZrZn3Au4,7.5,2.449489742783178
MatterGen-mp20-base,ZrCuSe2_relaxed.cif,1.0008485,-1.7295665572360477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCuSe2_relaxed.cif,-1.0456898,ZrCuSe2,3.75,1.299038105676658
MatterGen-mp20-base,YMgI6_relaxed.cif,1.0012019,-0.0938409516981524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMgI6_relaxed.cif,-1.1687725,YMgI6,2.375,1.2183492931011204
MatterGen-mp20-base,YCo2Ge3_relaxed.cif,-0.00035184622,-0.1167231473749032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCo2Ge3_relaxed.cif,-0.54226506,YCo2Ge3,6.0,2.8284271247461903
MatterGen-mp20-base,YbLu(In2Cu)2_relaxed.cif,-0.001015462,-0.0266411556440677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbLu(In2Cu)2_relaxed.cif,-0.35594174,YbLu(In2Cu)2,7.0,3.3166247903554
MatterGen-mp20-base,YbLuPd2_relaxed.cif,-1.6018748e-05,-7.177465715098834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbLuPd2_relaxed.cif,-0.9136474,YbLuPd2,8.0,0.0
MatterGen-mp20-base,Zr2AgSCl10_relaxed.cif,1.0008062,-0.21831514088472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2AgSCl10_relaxed.cif,-1.8158762,Zr2AgSCl10,1.6428571428571428,1.0424656799518874
MatterGen-mp20-base,YMgGa2_relaxed.cif,-0.0013359934,-6.591965127450015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMgGa2_relaxed.cif,-0.50006974,YMgGa2,11.0,0.7071067811865476
MatterGen-mp20-base,ZrZn(CuO3)2_relaxed.cif,0.999737,-3.3956953940398744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrZn(CuO3)2_relaxed.cif,-1.8132193,ZrZn(CuO3)2,3.3,1.1874342087037917
MatterGen-mp20-base,Y7MgS12_relaxed.cif,0.9994874,-0.075654044051573,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y7MgS12_relaxed.cif,-2.2961593,Y7MgS12,5.05,1.3219304066402284
MatterGen-mp20-base,ZrCo2Ge_relaxed.cif,-0.0007572025,-5.1907627248480167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCo2Ge_relaxed.cif,-0.46402553,ZrCo2Ge,8.0,0.0
MatterGen-mp20-base,YbGa6Ru_relaxed.cif,-0.00028897822,-0.0190708799720986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbGa6Ru_relaxed.cif,-0.4087956,YbGa6Ru,8.25,2.1065374432940898
MatterGen-mp20-base,Yb3(Ga3Ir)2_relaxed.cif,-0.00062270835,-0.7140680057549268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3(Ga3Ir)2_relaxed.cif,-0.6717012,Yb3(Ga3Ir)2,4.7272727272727275,1.8630819574471995
MatterGen-mp20-base,Y2SnHg_relaxed.cif,-0.0009979606,-7.473403713733006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2SnHg_relaxed.cif,-0.65535563,Y2SnHg,8.0,0.0
MatterGen-mp20-base,Y3Cu6O11_relaxed.cif,4.9505383e-05,-0.3573116632091511,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Cu6O11_relaxed.cif,-2.0058115,Y3Cu6O11,3.1,1.479864858694874
MatterGen-mp20-base,ZnTe4Mo3S4_relaxed.cif,0.0020265505,-2.315685919025621,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnTe4Mo3S4_relaxed.cif,-0.79346025,ZnTe4Mo3S4,3.5833333333333335,1.4976833963009524
MatterGen-mp20-base,Zr8FeSn2_relaxed.cif,0.00072170794,-9.342715150150253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr8FeSn2_relaxed.cif,-0.33567917,Zr8FeSn2,6.545454545454546,4.7932459368960245
MatterGen-mp20-base,Y3(MgGa3)2_relaxed.cif,-0.00092438236,-1.0016687238818522,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3(MgGa3)2_relaxed.cif,-0.53244036,Y3(MgGa3)2,8.909090909090908,3.654500225862142
MatterGen-mp20-base,Yb2S3_relaxed.cif,0.022027606,-0.1008498442269255,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2S3_relaxed.cif,-1.9618145,Yb2S3,4.4,2.8000000000000003
MatterGen-mp20-base,ZrAgTe2_relaxed.cif,-0.0011730902,-0.7862839673382984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrAgTe2_relaxed.cif,-0.7560849,ZrAgTe2,5.0,1.0
MatterGen-mp20-base,ZnAu_relaxed.cif,3.88138e-05,-0.5909153792386154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnAu_relaxed.cif,-0.22607853,ZnAu,8.0,0.0
MatterGen-mp20-base,Y4ScAl9CuNi3_relaxed.cif,-0.0003073588,-1.1538648093070693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4ScAl9CuNi3_relaxed.cif,-0.55700064,Y4ScAl9CuNi3,6.0,3.605551275463989
MatterGen-mp20-base,Yb2Pd5_relaxed.cif,-0.00059523806,-5.683321080265359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Pd5_relaxed.cif,-0.7707274,Yb2Pd5,6.285714285714286,0.4517539514526256
MatterGen-mp20-base,Y2(AlGe)3_relaxed.cif,-0.0003800653,-0.3823341268556005,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2(AlGe)3_relaxed.cif,-0.48540875,Y2(AlGe)3,6.5,4.387482193696061
MatterGen-mp20-base,ZrMn5_relaxed.cif,-0.0023958609,-0.0202204552046463,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMn5_relaxed.cif,-0.1181771,ZrMn5,8.0,3.1622776601683795
MatterGen-mp20-base,ZrMn2Ge_relaxed.cif,-0.001571726,-1.116854886701293e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrMn2Ge_relaxed.cif,-0.16055824,ZrMn2Ge,8.0,0.0
MatterGen-mp20-base,Yb2LuB5C4_relaxed.cif,0.0021962523,-2.4167255386934026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2LuB5C4_relaxed.cif,-0.4164037,Yb2LuB5C4,2.0,1.224744871391589
MatterGen-mp20-base,YbFeSb2_relaxed.cif,-0.0012361966,-8.678813408438545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbFeSb2_relaxed.cif,-0.47664392,YbFeSb2,4.5,1.5
MatterGen-mp20-base,YZr3F16_relaxed.cif,1.0019429,-0.0429904099982168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YZr3F16_relaxed.cif,-3.9852824,YZr3F16,2.85,2.372235232855292
MatterGen-mp20-base,Zn4SiPt4_relaxed.cif,-1.7154962e-05,-6.317501594877142e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn4SiPt4_relaxed.cif,-0.55566466,Zn4SiPt4,7.555555555555555,2.1140330656044943
MatterGen-mp20-base,ZrTiIn2_relaxed.cif,-0.00093398243,-9.421356477973813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTiIn2_relaxed.cif,-0.19352454,ZrTiIn2,12.0,0.0
MatterGen-mp20-base,VB(PW)2_relaxed.cif,0.0010604933,-1.7806395106208037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VB(PW)2_relaxed.cif,-0.51543194,VB(PW)2,5.0,1.4142135623730951
MatterGen-mp20-base,YFe3Co2Si3_relaxed.cif,0.000269752,-0.0771199313629543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFe3Co2Si3_relaxed.cif,-0.5279744,YFe3Co2Si3,7.333333333333333,3.2317865716108862
MatterGen-mp20-base,Zr6Co2Se_relaxed.cif,-0.00055989623,-0.9858647753736698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr6Co2Se_relaxed.cif,-0.543829,Zr6Co2Se,3.7777777777777777,1.3966450099973928
MatterGen-mp20-base,YTmAg2_relaxed.cif,-9.859353e-05,-5.2248944080990176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YTmAg2_relaxed.cif,-0.34799045,YTmAg2,8.0,0.0
MatterGen-mp20-base,Zn2FeO4_relaxed.cif,1.000376,-0.026553103401706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2FeO4_relaxed.cif,-1.6205503,Zn2FeO4,4.142857142857143,1.059456926727952
MatterGen-mp20-base,Zn2PdF6_relaxed.cif,0.99970233,-1.1966240099453598e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn2PdF6_relaxed.cif,-2.1782963,Zn2PdF6,4.0,1.4142135623730951
MatterGen-mp20-base,Y3PbCI5_relaxed.cif,0.99878824,-0.0595035619603023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3PbCI5_relaxed.cif,-1.1598548,Y3PbCI5,3.8,1.6
MatterGen-mp20-base,Y3Cu2Ge7_relaxed.cif,-0.0009353496,-0.0389085900545795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Cu2Ge7_relaxed.cif,-0.45117375,Y3Cu2Ge7,10.666666666666666,1.699673171197595
MatterGen-mp20-base,V5(CrSn4)3_relaxed.cif,0.00037216023,-0.033057002631814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5(CrSn4)3_relaxed.cif,-0.011270016,V5(CrSn4)3,4.25,1.5771810295587503
MatterGen-mp20-base,YAlSi2_relaxed.cif,3.8880855e-05,-0.0352876291512831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YAlSi2_relaxed.cif,-0.47732934,YAlSi2,4.5,2.0615528128088303
MatterGen-mp20-base,V4(O3F2)3_relaxed.cif,1.0027833,-1.0835244446025445,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V4(O3F2)3_relaxed.cif,-2.317541,V4(O3F2)3,1.4210526315789473,0.8153649149910351
MatterGen-mp20-base,YbCu4_relaxed.cif,-0.0008979142,4.248485739506839e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCu4_relaxed.cif,-0.18762204,YbCu4,5.2,1.469693845669907
MatterGen-mp20-base,Zn9Sb5_relaxed.cif,-0.0004443787,-0.1164125881133168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zn9Sb5_relaxed.cif,-0.024149135,Zn9Sb5,5.0,0.9258200997725514
MatterGen-mp20-base,VP_relaxed.cif,-3.8515776e-05,-3.9059153567980514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VP_relaxed.cif,-0.8038194,VP,6.0,0.0
MatterGen-mp20-base,YFe6Si5_relaxed.cif,6.383285e-05,-0.0276927403290754,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFe6Si5_relaxed.cif,-0.49235588,YFe6Si5,6.25,1.5343293866268306
MatterGen-mp20-base,YbCeIn2_relaxed.cif,-0.0009027943,-4.78326108628147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCeIn2_relaxed.cif,-0.3908813,YbCeIn2,8.0,0.0
MatterGen-mp20-base,Y5S3O4_relaxed.cif,0.99950445,-0.3824845345545184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5S3O4_relaxed.cif,-3.2816293,Y5S3O4,3.4166666666666665,0.8620067027323834
MatterGen-mp20-base,V5O10F3_relaxed.cif,1.0012218,-1.966673055425269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5O10F3_relaxed.cif,-2.4888332,V5O10F3,2.111111111111111,1.286204100310025
MatterGen-mp20-base,V3O7_relaxed.cif,1.0001917,-1.07261355400369,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3O7_relaxed.cif,-2.3037844,V3O7,2.05,0.9733961166965893
MatterGen-mp20-base,Y5Fe2Co2B2C_relaxed.cif,-0.0012216642,-0.4539806759871056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Fe2Co2B2C_relaxed.cif,-0.327372,Y5Fe2Co2B2C,2.6666666666666665,1.1055415967851332
MatterGen-mp20-base,ZrTi2Cr9_relaxed.cif,-0.002200555,-8.719835481118255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTi2Cr9_relaxed.cif,-0.102429256,ZrTi2Cr9,8.0,3.1622776601683795
MatterGen-mp20-base,YbCoP3_relaxed.cif,0.0013174675,-0.1164130939462752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbCoP3_relaxed.cif,-0.8313005,YbCoP3,4.4,2.8000000000000003
MatterGen-mp20-base,YHo7_relaxed.cif,-0.0012303367,-0.3346140526440517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YHo7_relaxed.cif,0.017161354,YHo7,12.0,0.0
MatterGen-mp20-base,YMgNi3_relaxed.cif,-0.00048248097,-1.3904307871148698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMgNi3_relaxed.cif,-0.3555937,YMgNi3,5.8,1.32664991614216
MatterGen-mp20-base,Yb2NiSn4_relaxed.cif,-0.00053479895,-0.0722229307178498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2NiSn4_relaxed.cif,-0.51738226,Yb2NiSn4,5.428571428571429,3.9227229193559943
MatterGen-mp20-base,Yb3Dy_relaxed.cif,-0.00010323897,-5.859685304037528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb3Dy_relaxed.cif,0.060334966,Yb3Dy,12.0,0.0
MatterGen-mp20-base,V5O11F4_relaxed.cif,1.0010821,-1.4841693646316771,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5O11F4_relaxed.cif,-2.3285828,V5O11F4,1.65,0.653834841531101
MatterGen-mp20-base,Zr2As2P3Au_relaxed.cif,-0.0004225336,-0.1751243532966725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2As2P3Au_relaxed.cif,-0.62592894,Zr2As2P3Au,5.0,3.3166247903554
MatterGen-mp20-base,Zr3TaGe8_relaxed.cif,-0.00012373924,-0.0466898596594075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3TaGe8_relaxed.cif,-0.5101744,Zr3TaGe8,6.833333333333333,2.074983266331455
MatterGen-mp20-base,Y2Fe3CoSn6_relaxed.cif,-1.3712794e-05,-0.0305068978666299,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Fe3CoSn6_relaxed.cif,-0.23914997,Y2Fe3CoSn6,4.5,2.362907813126304
MatterGen-mp20-base,ZnMoWClO6_relaxed.cif,1.0001884,-1.7739587033531206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnMoWClO6_relaxed.cif,-1.8948507,ZnMoWClO6,2.0,1.4142135623730951
MatterGen-mp20-base,Zr3Ni14Sn_relaxed.cif,0.00035512447,-7.97607704857299e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3Ni14Sn_relaxed.cif,-0.3547629,Zr3Ni14Sn,7.277777777777778,1.6263645742560497
MatterGen-mp20-base,ZnNiO2_relaxed.cif,0.0078112334,-2.581249632144316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnNiO2_relaxed.cif,-1.2875074,ZnNiO2,6.0,0.0
MatterGen-mp20-base,Y2Cr2Co3O12F_relaxed.cif,1.0000895,-0.2766020720242568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Cr2Co3O12F_relaxed.cif,-2.188481,Y2Cr2Co3O12F,2.5,1.5968719422671311
MatterGen-mp20-base,VHg2Pd(Pb2O5)2_relaxed.cif,0.99862933,-1.8342439438779112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VHg2Pd(Pb2O5)2_relaxed.cif,-1.4091095,VHg2Pd(Pb2O5)2,2.1666666666666665,0.8333333333333334
MatterGen-mp20-base,Y2Ni3Bi4_relaxed.cif,-9.709969e-05,-0.0192184487594109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Ni3Bi4_relaxed.cif,-0.45450324,Y2Ni3Bi4,3.888888888888889,1.9116278371205837
MatterGen-mp20-base,Zr2Fe5Ru_relaxed.cif,-0.00057794526,-7.696464221980383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Fe5Ru_relaxed.cif,-0.052793786,Zr2Fe5Ru,8.0,0.0
MatterGen-mp20-base,YbPr2Mg3_relaxed.cif,-0.00011110678,-9.19641888314564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbPr2Mg3_relaxed.cif,-0.10506818,YbPr2Mg3,8.0,0.0
MatterGen-mp20-base,Y2CuS3Br_relaxed.cif,1.0023209,-0.05584202957941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2CuS3Br_relaxed.cif,-1.9345931,Y2CuS3Br,3.7142857142857144,1.0301575072754257
MatterGen-mp20-base,YCdRh2_relaxed.cif,-0.0012422428,-7.427559101596556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCdRh2_relaxed.cif,-0.5784328,YCdRh2,8.0,0.0
MatterGen-mp20-base,YErSn6Ir_relaxed.cif,0.00095899776,-0.6157235077078443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YErSn6Ir_relaxed.cif,-0.50326467,YErSn6Ir,7.333333333333333,4.496912521077347
MatterGen-mp20-base,Y2CoTe3_relaxed.cif,0.000930734,-0.0312287778741886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2CoTe3_relaxed.cif,-1.2706925,Y2CoTe3,4.0,1.4142135623730951
MatterGen-mp20-base,YEr2Tl_relaxed.cif,-0.00020575896,-2.4398434795753563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YEr2Tl_relaxed.cif,-0.1806037,YEr2Tl,12.0,0.0
MatterGen-mp20-base,V2CrC2_relaxed.cif,-0.0026534088,-0.1235887542494188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V2CrC2_relaxed.cif,-0.3769762,V2CrC2,4.8,1.469693845669907
MatterGen-mp20-base,ZrTa(VCo)2_relaxed.cif,-0.0002425611,-0.0304312834472559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTa(VCo)2_relaxed.cif,-0.13201992,ZrTa(VCo)2,5.666666666666667,3.299831645537222
MatterGen-mp20-base,Zr(SbPd2)3_relaxed.cif,-0.0016315579,-0.0632512310422171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr(SbPd2)3_relaxed.cif,-0.6444225,Zr(SbPd2)3,8.2,1.2489995996796797
MatterGen-mp20-base,Zr3AgSe5_relaxed.cif,-0.00069824606,-0.4688570202269256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3AgSe5_relaxed.cif,-1.3757753,Zr3AgSe5,5.111111111111111,1.286204100310025
MatterGen-mp20-base,Yb2As7P7Ir4_relaxed.cif,-0.00058024377,-0.025801690195189,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2As7P7Ir4_relaxed.cif,-0.6265212,Yb2As7P7Ir4,3.8,1.469693845669907
MatterGen-mp20-base,Zr2VFeCo2_relaxed.cif,-0.0010060817,-8.285643674763833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2VFeCo2_relaxed.cif,-0.3204053,Zr2VFeCo2,8.333333333333334,3.299831645537222
MatterGen-mp20-base,V5(O3F2)3_relaxed.cif,1.0030708,-1.8750908087461915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5(O3F2)3_relaxed.cif,-2.5443854,V5(O3F2)3,1.95,1.1169153951844337
MatterGen-mp20-base,V3O8F3_relaxed.cif,1.0019649,-1.8047611820680305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3O8F3_relaxed.cif,-1.9934292,V3O8F3,1.4285714285714286,0.7284313590846836
MatterGen-mp20-base,YCuPb2_relaxed.cif,-0.0015029572,-4.29240462900342,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCuPb2_relaxed.cif,-0.13959023,YCuPb2,8.0,0.0
MatterGen-mp20-base,Yb2B5C3_relaxed.cif,0.0025279447,-0.1116469408142319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2B5C3_relaxed.cif,-0.39104778,Yb2B5C3,4.9,5.08822169328342
MatterGen-mp20-base,Zr5Ga3Co_relaxed.cif,0.00043466687,-0.0326923133934683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr5Ga3Co_relaxed.cif,-0.5101274,Zr5Ga3Co,3.4444444444444446,1.892154040658489
MatterGen-mp20-base,Zr3(Ga3Co)2_relaxed.cif,-0.0003880486,-0.3871616808918092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3(Ga3Co)2_relaxed.cif,-0.52628964,Zr3(Ga3Co)2,4.636363636363637,1.720080720765864
MatterGen-mp20-base,YbGa3_relaxed.cif,-0.0011423938,-0.0471550432724043,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbGa3_relaxed.cif,-0.49515283,YbGa3,5.583333333333333,2.0190069065976193
MatterGen-mp20-base,Y3Mg2Pd7_relaxed.cif,-0.00092697144,-0.8310752949728176,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y3Mg2Pd7_relaxed.cif,-0.8374342,Y3Mg2Pd7,6.166666666666667,3.1841621957571333
MatterGen-mp20-base,ZrTi2ZnO_relaxed.cif,-0.0019011386,-1.5331664551468356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrTi2ZnO_relaxed.cif,-1.2177718,ZrTi2ZnO,3.0,2.756809750418044
MatterGen-mp20-base,Y8(NiGe3)3_relaxed.cif,-0.0011561438,-0.0352386213069509,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y8(NiGe3)3_relaxed.cif,-0.84863293,Y8(NiGe3)3,4.65,3.0211752680041584
MatterGen-mp20-base,Y4Sn3SbIr4_relaxed.cif,0.0015114248,-6.331014864677965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y4Sn3SbIr4_relaxed.cif,-0.87728953,Y4Sn3SbIr4,5.25,1.299038105676658
MatterGen-mp20-base,V3ZnNiO8_relaxed.cif,0.998659,-0.0295480890721113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V3ZnNiO8_relaxed.cif,-2.1140122,V3ZnNiO8,3.0,1.4675987714106855
MatterGen-mp20-base,Y2Al5Cr2Fe2Mo_relaxed.cif,0.0005483553,-0.249082376009542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Al5Cr2Fe2Mo_relaxed.cif,-0.25809756,Y2Al5Cr2Fe2Mo,3.6666666666666665,2.392116682401221
MatterGen-mp20-base,V4O3F11_relaxed.cif,1.0021416,-0.3086305220689065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V4O3F11_relaxed.cif,-2.8249493,V4O3F11,1.5555555555555556,0.7617394000445605
MatterGen-mp20-base,Zr2Nb6InGaC5Se_relaxed.cif,6.272644e-05,-0.0628886681898729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Nb6InGaC5Se_relaxed.cif,-0.643578,Zr2Nb6InGaC5Se,4.9375,1.9515618744994994
MatterGen-mp20-base,Y2CoO5_relaxed.cif,1.0020224,-0.235691762393074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2CoO5_relaxed.cif,-2.7984176,Y2CoO5,3.5,1.8708286933869707
MatterGen-mp20-base,Y13Co5_relaxed.cif,-0.0010537207,-0.036045092621559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y13Co5_relaxed.cif,-0.1644672,Y13Co5,2.5,1.674979270186815
MatterGen-mp20-base,V5Fe4_relaxed.cif,-0.0013782457,-8.388938734434759e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/V5Fe4_relaxed.cif,-0.21634305,V5Fe4,8.0,0.0
MatterGen-mp20-base,YTl3_relaxed.cif,0.0001892522,5.3518578562451095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YTl3_relaxed.cif,-0.24325976,YTl3,12.0,0.0
MatterGen-mp20-base,YMnTe3_relaxed.cif,0.00094429404,-0.5773754349176675,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YMnTe3_relaxed.cif,-0.97492206,YMnTe3,4.8,0.9797958971132713
MatterGen-mp20-base,Y5Ge8Au_relaxed.cif,-0.0011608489,-1.56833544560489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y5Ge8Au_relaxed.cif,-0.71547616,Y5Ge8Au,5.571428571428571,2.498979383505129
MatterGen-mp20-base,VCu2Ni(O3F)2_relaxed.cif,0.47924313,-0.10991064357226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCu2Ni(O3F)2_relaxed.cif,-1.426871,VCu2Ni(O3F)2,2.75,1.1636866703140785
MatterGen-mp20-base,WC2_relaxed.cif,0.00087116286,-3.164047212084041e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/WC2_relaxed.cif,0.20572409,WC2,2.6666666666666665,2.3570226039551585
MatterGen-mp20-base,Zr7Ge4Ir7_relaxed.cif,0.000116262585,-0.0350415416174508,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr7Ge4Ir7_relaxed.cif,-0.85953474,Zr7Ge4Ir7,4.944444444444445,2.1205927426658127
MatterGen-mp20-base,ZrCrNiGe6_relaxed.cif,-6.7103654e-05,-0.034020424470421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrCrNiGe6_relaxed.cif,-0.28086385,ZrCrNiGe6,4.444444444444445,1.640535895581489
MatterGen-mp20-base,YAsRhI2_relaxed.cif,-0.0006671436,-0.0849957553208032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YAsRhI2_relaxed.cif,-1.0967059,YAsRhI2,2.8,0.39999999999999997
MatterGen-mp20-base,ZnSeSO7_relaxed.cif,0.99877715,-0.7570398878724782,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZnSeSO7_relaxed.cif,-1.4856222,ZnSeSO7,1.9,1.3
MatterGen-mp20-base,Y7Ge11_relaxed.cif,-0.0015280955,-0.0334177899811059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y7Ge11_relaxed.cif,-0.7295655,Y7Ge11,5.444444444444445,2.793290019994786
MatterGen-mp20-base,Y2(AlNi)3_relaxed.cif,-0.0006145835,-0.0460326159829766,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2(AlNi)3_relaxed.cif,-0.6080761,Y2(AlNi)3,6.375,1.4947825928876748
MatterGen-mp20-base,Zr3B6C_relaxed.cif,-0.0004495792,-4.0947386898911963e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr3B6C_relaxed.cif,-0.8210907,Zr3B6C,4.4,3.903844259188627
MatterGen-mp20-base,ZrReMoOs_relaxed.cif,-0.00045039505,-0.6748059393349887,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrReMoOs_relaxed.cif,-0.22409049,ZrReMoOs,8.0,0.0
MatterGen-mp20-base,YCoSn3_relaxed.cif,0.00042177364,-0.1971768353281648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YCoSn3_relaxed.cif,-0.4045655,YCoSn3,4.6,4.409081537009721
MatterGen-mp20-base,VCrAgO5_relaxed.cif,0.99905944,-0.4053641682180404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/VCrAgO5_relaxed.cif,-1.8058563,VCrAgO5,2.625,1.2183492931011204
MatterGen-mp20-base,Y2MgAl_relaxed.cif,-0.0005863495,-1.148609901432696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2MgAl_relaxed.cif,-0.27443525,Y2MgAl,8.0,0.0
MatterGen-mp20-base,ZrAl_relaxed.cif,0.0005993843,-7.65885101798348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrAl_relaxed.cif,-0.47625276,ZrAl,11.4,1.2806248474865698
MatterGen-mp20-base,YbDyPd2_relaxed.cif,0.00014251843,-7.75222053929865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YbDyPd2_relaxed.cif,-0.8870444,YbDyPd2,8.0,0.0
MatterGen-mp20-base,ZrHAu_relaxed.cif,-0.0009934828,-1.2028569241998034e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/ZrHAu_relaxed.cif,-0.5785221,ZrHAu,3.3333333333333335,1.699673171197595
MatterGen-mp20-base,Y2Co8O_relaxed.cif,0.08940829,-0.8936718311060942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Y2Co8O_relaxed.cif,-0.27721038,Y2Co8O,3.6363636363636362,1.7721444263289028
MatterGen-mp20-base,Yb2Zn(CdSi)2_relaxed.cif,-0.0013630614,-0.0325723906630599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2Zn(CdSi)2_relaxed.cif,-0.39247423,Yb2Zn(CdSi)2,3.2857142857142856,1.749635530559413
MatterGen-mp20-base,YZrC2_relaxed.cif,-0.0013743564,-0.191732948535418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YZrC2_relaxed.cif,-0.37436408,YZrC2,6.0,0.0
MatterGen-mp20-base,YFeSn7_relaxed.cif,-0.0005049966,-0.9535872727036392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/YFeSn7_relaxed.cif,-0.09725175,YFeSn7,6.111111111111111,4.6534203536382055
MatterGen-mp20-base,Yb2MgTl_relaxed.cif,-0.00030811504,-2.653425394283468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Yb2MgTl_relaxed.cif,-0.2781447,Yb2MgTl,8.0,0.0
MatterGen-mp20-base,Zr2Ni4Ge5_relaxed.cif,-0.00023772568,-0.0245800221520191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu3_part2/Zr2Ni4Ge5_relaxed.cif,-0.51682454,Zr2Ni4Ge5,5.2727272727272725,3.5185459055206594
MatterGen-mp20-base,MnAsO4_relaxed.cif,0.9998131,-0.3594030939114515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnAsO4_relaxed.cif,-1.7738777,MnAsO4,2.0,1.4142135623730951
MatterGen-mp20-base,LiCrO3_relaxed.cif,0.9966111,-0.6895806472674807,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCrO3_relaxed.cif,-1.9998069,LiCrO3,2.2,1.469693845669907
MatterGen-mp20-base,LiNiTe2_relaxed.cif,0.00031092763,-0.4731030987784724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNiTe2_relaxed.cif,-0.709942,LiNiTe2,4.5,1.5
MatterGen-mp20-base,Mn2Fe(BP2)2_relaxed.cif,-0.00080159307,-3.591627446209256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Fe(BP2)2_relaxed.cif,-0.45464376,Mn2Fe(BP2)2,4.555555555555555,2.1140330656044943
MatterGen-mp20-base,Mn2Zn2Te3Se_relaxed.cif,0.0048405305,-0.0950941984373792,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Zn2Te3Se_relaxed.cif,-0.51899666,Mn2Zn2Te3Se,3.875,0.33071891388307384
MatterGen-mp20-base,LiYbF2_relaxed.cif,-0.0029103383,-1.3535964615565743,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYbF2_relaxed.cif,-3.3260283,LiYbF2,3.0,0.7071067811865476
MatterGen-mp20-base,Lu3Si4C_relaxed.cif,-0.00015741214,-1.8351265493412308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Si4C_relaxed.cif,-0.5809088,Lu3Si4C,3.0,2.7386127875258306
MatterGen-mp20-base,MnCr2Mo2N5_relaxed.cif,-0.0003238842,-0.1241299987937015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCr2Mo2N5_relaxed.cif,-0.58447784,MnCr2Mo2N5,5.4,0.8
MatterGen-mp20-base,Mg5Si_relaxed.cif,0.00036559254,-1.805033063384192e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5Si_relaxed.cif,-0.08608516,Mg5Si,12.0,0.0
MatterGen-mp20-base,LiTb2SnO6_relaxed.cif,-0.0034000985,-1.5384597089252212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTb2SnO6_relaxed.cif,-2.8916261,LiTb2SnO6,3.9,1.8681541692269406
MatterGen-mp20-base,MgAlGaOs_relaxed.cif,-0.0002624169,-1.5028382747625626,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAlGaOs_relaxed.cif,-0.24727587,MgAlGaOs,8.0,0.0
MatterGen-mp20-base,LiCu(TeO4)2_relaxed.cif,0.99635756,-3.371217119292341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCu(TeO4)2_relaxed.cif,-1.2968065,LiCu(TeO4)2,3.3333333333333335,1.3743685418725535
MatterGen-mp20-base,Mg4BPN6_relaxed.cif,1.000822,-0.7946221214371267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4BPN6_relaxed.cif,-1.0489887,Mg4BPN6,2.5,1.2583057392117916
MatterGen-mp20-base,LiHfN2_relaxed.cif,0.0016532466,-0.7518552552127808,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHfN2_relaxed.cif,-1.4163188,LiHfN2,6.0,0.0
MatterGen-mp20-base,MgGaAsSe_relaxed.cif,0.99828565,-0.1428509166048879,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgGaAsSe_relaxed.cif,-0.6593437,MgGaAsSe,4.0,0.0
MatterGen-mp20-base,Mn4In3TeO12_relaxed.cif,1.0012621,-0.6258680057690988,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4In3TeO12_relaxed.cif,-1.8778867,Mn4In3TeO12,2.85,1.5256146302392357
MatterGen-mp20-base,Mn3TeO7_relaxed.cif,0.99884176,-5.322602218910108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3TeO7_relaxed.cif,-1.7722383,Mn3TeO7,2.727272727272727,1.2128785512842122
MatterGen-mp20-base,MgCo4W_relaxed.cif,0.0017087236,-1.2730030018056517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCo4W_relaxed.cif,0.05815047,MgCo4W,9.333333333333334,4.714045207910316
MatterGen-mp20-base,LiMnCu4S2(ClO4)2_relaxed.cif,-0.00080857053,-0.0708979693772635,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnCu4S2(ClO4)2_relaxed.cif,-1.4554976,LiMnCu4S2(ClO4)2,2.111111111111111,1.1493422703098446
MatterGen-mp20-base,LuZnNi2_relaxed.cif,-0.00097134337,-1.1076695362506226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuZnNi2_relaxed.cif,-0.44592434,LuZnNi2,8.0,0.0
MatterGen-mp20-base,MgIn7_relaxed.cif,-0.0010698885,-6.697058058301489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgIn7_relaxed.cif,0.015236244,MgIn7,12.0,0.0
MatterGen-mp20-base,LuNi3_relaxed.cif,-0.00051684305,-5.804903808683295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuNi3_relaxed.cif,-0.38199335,LuNi3,12.0,0.0
MatterGen-mp20-base,Mn2(GaTe2)3_relaxed.cif,1.0006535,-0.0454266704366055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2(GaTe2)3_relaxed.cif,-0.34441262,Mn2(GaTe2)3,3.6363636363636362,0.48104569292083466
MatterGen-mp20-base,Mn3O4F3_relaxed.cif,0.99824095,-0.0855601932042076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3O4F3_relaxed.cif,-2.0450056,Mn3O4F3,3.0,1.3416407864998738
MatterGen-mp20-base,Mg(CdAs)2_relaxed.cif,-0.00193578,-0.5410276325575117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg(CdAs)2_relaxed.cif,-0.20253971,Mg(CdAs)2,5.6,1.2
MatterGen-mp20-base,Mg7Zn2_relaxed.cif,-0.00022635609,-7.59964381089307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg7Zn2_relaxed.cif,-0.059571624,Mg7Zn2,11.833333333333334,0.37267799624996495
MatterGen-mp20-base,MgMnNi3O5_relaxed.cif,0.0026671924,-0.1527622884372332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgMnNi3O5_relaxed.cif,-1.5513303,MgMnNi3O5,5.2,0.7483314773547882
MatterGen-mp20-base,Lu2(GaIr)3_relaxed.cif,-0.0006946102,-8.607677668499204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2(GaIr)3_relaxed.cif,-0.810689,Lu2(GaIr)3,5.4375,2.499218627891526
MatterGen-mp20-base,LiHfRu2_relaxed.cif,-0.0020879656,-4.084570841506027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHfRu2_relaxed.cif,-0.3814597,LiHfRu2,8.0,0.0
MatterGen-mp20-base,LuTeO_relaxed.cif,0.00042777508,-2.3362527597783185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuTeO_relaxed.cif,-2.7122803,LuTeO,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,LuNiGe8_relaxed.cif,-0.00055522844,-0.5979557516445174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuNiGe8_relaxed.cif,-0.21009605,LuNiGe8,5.0,2.3664319132398464
MatterGen-mp20-base,Mn8Al5Fe_relaxed.cif,-0.0014072657,-0.051751026081641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn8Al5Fe_relaxed.cif,-0.21303195,Mn8Al5Fe,7.0,1.8126539343499315
MatterGen-mp20-base,Mn12SiP5_relaxed.cif,-0.0015354976,-1.747685783242099,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn12SiP5_relaxed.cif,-0.464832,Mn12SiP5,5.166666666666667,1.674979270186815
MatterGen-mp20-base,Mg2PS_relaxed.cif,0.0011866726,-4.008443471086288,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2PS_relaxed.cif,-1.2386848,Mg2PS,6.0,0.0
MatterGen-mp20-base,Mg2TeAs_relaxed.cif,0.9978764,-4.012383080430539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2TeAs_relaxed.cif,-0.699371,Mg2TeAs,6.0,0.0
MatterGen-mp20-base,Mg2Ni3O5_relaxed.cif,1.0006998,-1.823647217063112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2Ni3O5_relaxed.cif,-1.8387021,Mg2Ni3O5,6.0,0.0
MatterGen-mp20-base,MgMn3O8_relaxed.cif,1.0005957,-0.0263060025575632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgMn3O8_relaxed.cif,-1.9191507,MgMn3O8,4.0,1.4142135623730951
MatterGen-mp20-base,Mg4H(SeO4)2_relaxed.cif,1.0000814,-0.0987624286242184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4H(SeO4)2_relaxed.cif,-2.1332757,Mg4H(SeO4)2,2.1333333333333333,1.2578641509408803
MatterGen-mp20-base,LiMgSi_relaxed.cif,-0.00063964725,-1.002574385668807e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMgSi_relaxed.cif,-0.20399225,LiMgSi,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Mn4O5F_relaxed.cif,0.004010491,-0.2916982564858952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4O5F_relaxed.cif,-2.0542884,Mn4O5F,3.0,1.0
MatterGen-mp20-base,Lu2MgTl_relaxed.cif,-0.0003524907,-6.05230717049346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2MgTl_relaxed.cif,-0.18686461,Lu2MgTl,8.0,0.0
MatterGen-mp20-base,Mn2Sb3O2_relaxed.cif,-0.00056735426,-3.193064265145337,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Sb3O2_relaxed.cif,-1.1591902,Mn2Sb3O2,2.5714285714285716,1.178030178747903
MatterGen-mp20-base,LuP_relaxed.cif,-0.002065096,-1.1647717878393973e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuP_relaxed.cif,-1.6160007,LuP,6.0,0.0
MatterGen-mp20-base,LuV4O10_relaxed.cif,0.9998603,-0.3950080419256803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuV4O10_relaxed.cif,-2.7214859,LuV4O10,2.2,1.4236104336041748
MatterGen-mp20-base,LiSb2O2F3_relaxed.cif,1.0014166,-0.9296675777923658,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSb2O2F3_relaxed.cif,-2.4408495,LiSb2O2F3,2.5,0.8660254037844386
MatterGen-mp20-base,MgMnNiSnO8_relaxed.cif,1.0002606,-0.557708944530882,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgMnNiSnO8_relaxed.cif,-1.5866109,MgMnNiSnO8,3.0,1.8708286933869707
MatterGen-mp20-base,Mn17SiGe2_relaxed.cif,-0.0019327626,-8.733756444993898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn17SiGe2_relaxed.cif,-0.106438816,Mn17SiGe2,8.0,0.0
MatterGen-mp20-base,Mg3Mn3O8_relaxed.cif,0.99892056,-0.1325774348674341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Mn3O8_relaxed.cif,-2.364902,Mg3Mn3O8,3.357142857142857,0.9715336077668173
MatterGen-mp20-base,LiTl2In_relaxed.cif,-0.0016912818,-0.7714376366061014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTl2In_relaxed.cif,-0.12869044,LiTl2In,8.0,0.0
MatterGen-mp20-base,LuHg2_relaxed.cif,-0.0010723621,-0.6602574848794286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuHg2_relaxed.cif,-0.34668994,LuHg2,6.666666666666667,5.185449728701348
MatterGen-mp20-base,MgNi9Sn_relaxed.cif,-2.592802e-06,-1.2980938787228945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNi9Sn_relaxed.cif,-0.10393327,MgNi9Sn,10.0,2.04494943258218
MatterGen-mp20-base,Mn5Al2VGe3_relaxed.cif,-0.0010396242,-1.4568057577204037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5Al2VGe3_relaxed.cif,-0.20653424,Mn5Al2VGe3,9.818181818181818,1.1922615498730909
MatterGen-mp20-base,Mg2Cu3PtO8_relaxed.cif,0.00040324032,-2.541072689399593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2Cu3PtO8_relaxed.cif,-1.5413314,Mg2Cu3PtO8,3.5714285714285716,1.4498416521560316
MatterGen-mp20-base,LiLa3Lu4O10_relaxed.cif,0.9994532,-0.0777410366329461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa3Lu4O10_relaxed.cif,-3.7297852,LiLa3Lu4O10,3.5555555555555554,1.3425606637327303
MatterGen-mp20-base,LuClO_relaxed.cif,0.9991603,-1.4278865493708237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuClO_relaxed.cif,-3.548821,LuClO,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,LiRu2RhO8_relaxed.cif,0.0015925877,-0.0659013825357024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiRu2RhO8_relaxed.cif,-1.3791093,LiRu2RhO8,3.6666666666666665,1.49071198499986
MatterGen-mp20-base,Mn4OF13_relaxed.cif,1.0001776,-0.5694268797118215,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4OF13_relaxed.cif,-2.4497073,Mn4OF13,2.2222222222222223,1.3966450099973926
MatterGen-mp20-base,Mn6V2Co3Si_relaxed.cif,-0.0016692877,-0.049584109151927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn6V2Co3Si_relaxed.cif,-0.23999952,Mn6V2Co3Si,8.0,0.0
MatterGen-mp20-base,MgScGa2_relaxed.cif,-0.0016238764,-1.2220068251994889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgScGa2_relaxed.cif,-0.42110518,MgScGa2,8.0,0.0
MatterGen-mp20-base,MgV2FeO6_relaxed.cif,0.9973005,-0.97112715984838,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgV2FeO6_relaxed.cif,-2.4283466,MgV2FeO6,3.2,1.4696938456699067
MatterGen-mp20-base,Mn2Cd3CuO10_relaxed.cif,0.99856925,-0.7678152450424757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Cd3CuO10_relaxed.cif,-1.3005642,Mn2Cd3CuO10,2.9375,1.8529958850466992
MatterGen-mp20-base,MgTiAl2_relaxed.cif,0.00041478872,-1.353638547787677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTiAl2_relaxed.cif,-0.20597011,MgTiAl2,12.0,0.0
MatterGen-mp20-base,MnCo3_relaxed.cif,-0.0021568015,-1.3589178382379676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCo3_relaxed.cif,0.018861696,MnCo3,12.0,0.0
MatterGen-mp20-base,Mn9Ge7Ir2_relaxed.cif,-0.0011932701,-7.437064125789774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn9Ge7Ir2_relaxed.cif,-0.059720546,Mn9Ge7Ir2,6.222222222222222,1.8724777273725242
MatterGen-mp20-base,MgNbIr2_relaxed.cif,0.0019154623,-1.6029850536902364e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNbIr2_relaxed.cif,-0.5663183,MgNbIr2,12.0,0.0
MatterGen-mp20-base,Lu4Mn3Sn5_relaxed.cif,-4.7162175e-06,-0.0263533633840705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4Mn3Sn5_relaxed.cif,-0.38633955,Lu4Mn3Sn5,5.25,3.3695944365259547
MatterGen-mp20-base,Mg3ZrCu2F13_relaxed.cif,1.0006979,-1.226875955795305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3ZrCu2F13_relaxed.cif,-3.2525134,Mg3ZrCu2F13,3.473684210526316,1.4997691419763164
MatterGen-mp20-base,Lu2Ni3Ge5_relaxed.cif,-0.000569392,-1.8465002283456853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Ni3Ge5_relaxed.cif,-0.6072749,Lu2Ni3Ge5,5.4,3.4985711369071804
MatterGen-mp20-base,MgAlCu2_relaxed.cif,0.00068268925,-1.970128695517952e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAlCu2_relaxed.cif,-0.20174822,MgAlCu2,12.0,0.0
MatterGen-mp20-base,Mg2CuP(H2O3)3_relaxed.cif,0.99897647,-0.3490612526339571,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2CuP(H2O3)3_relaxed.cif,-1.9389738,Mg2CuP(H2O3)3,1.736842105263158,1.1164843913471802
MatterGen-mp20-base,LiTmSe2_relaxed.cif,0.9995792,-1.274348743789587e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTmSe2_relaxed.cif,-1.8351411,LiTmSe2,5.5,0.8660254037844386
MatterGen-mp20-base,Mn3VGa3Ni_relaxed.cif,-0.0014907345,-0.0344370621068235,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3VGa3Ni_relaxed.cif,-0.1948818,Mn3VGa3Ni,11.0,1.9364916731037085
MatterGen-mp20-base,LiDyFeTeO5_relaxed.cif,0.99751616,-7.101851581948251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiDyFeTeO5_relaxed.cif,-2.2935174,LiDyFeTeO5,3.111111111111111,1.6629588385661962
MatterGen-mp20-base,LiTi2VO8_relaxed.cif,1.000115,-1.7582242258956475,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTi2VO8_relaxed.cif,-2.5480785,LiTi2VO8,2.1666666666666665,1.1426091000668408
MatterGen-mp20-base,Lu5In5Ru_relaxed.cif,0.00066423044,-0.0238093028391191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu5In5Ru_relaxed.cif,-0.44456017,Lu5In5Ru,6.090909090909091,3.2600765594620196
MatterGen-mp20-base,Mn5B7Mo4_relaxed.cif,-0.0004791431,-2.1815951355839305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5B7Mo4_relaxed.cif,-0.43363482,Mn5B7Mo4,4.4375,1.7309228030157786
MatterGen-mp20-base,Mg4NiF11_relaxed.cif,1.0003598,-0.3006406774668738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4NiF11_relaxed.cif,-3.265291,Mg4NiF11,2.9375,1.6381678027601445
MatterGen-mp20-base,LiSm4Ag(GeCl)2_relaxed.cif,1.2151897e-05,-2.0973453033521414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSm4Ag(GeCl)2_relaxed.cif,-1.1851444,LiSm4Ag(GeCl)2,4.8,1.469693845669907
MatterGen-mp20-base,LiLa3Al4Ga3Sn_relaxed.cif,0.00026115775,-0.034846713576914,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa3Al4Ga3Sn_relaxed.cif,-0.53996027,LiLa3Al4Ga3Sn,5.333333333333333,2.3921166824012206
MatterGen-mp20-base,Mn3FeMo3O13_relaxed.cif,0.9994844,-1.133768879852886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3FeMo3O13_relaxed.cif,-1.9865639,Mn3FeMo3O13,2.8,1.4352700094407325
MatterGen-mp20-base,LiCo2CuO5_relaxed.cif,-7.841736e-05,-1.6989282428089538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCo2CuO5_relaxed.cif,-1.3577665,LiCo2CuO5,4.888888888888889,1.286204100310025
MatterGen-mp20-base,Mn12C5N_relaxed.cif,-0.0024860501,-1.6604513507810966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn12C5N_relaxed.cif,-0.11306326,Mn12C5N,4.0,1.4907119849998598
MatterGen-mp20-base,LiMo4S3(Br2N)2_relaxed.cif,-0.0032018945,-1.3137848426923926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMo4S3(Br2N)2_relaxed.cif,-1.0038491,LiMo4S3(Br2N)2,2.0714285714285716,0.9609731462195507
MatterGen-mp20-base,LiHS2_relaxed.cif,1.0013418,-0.0477410596916196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHS2_relaxed.cif,-0.90683293,LiHS2,1.75,1.299038105676658
MatterGen-mp20-base,LiAl2NO_relaxed.cif,0.99911547,-0.1097882792379765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiAl2NO_relaxed.cif,-1.6411309,LiAl2NO,3.2,0.9797958971132712
MatterGen-mp20-base,MgTi3S8_relaxed.cif,0.002354797,-0.2004762655027167,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTi3S8_relaxed.cif,-1.5266411,MgTi3S8,3.4166666666666665,1.6051133570215186
MatterGen-mp20-base,MgZrCu2_relaxed.cif,-0.0004458651,-1.2896417157468187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgZrCu2_relaxed.cif,-0.18716377,MgZrCu2,8.0,0.0
MatterGen-mp20-base,Mn2Be7Fe_relaxed.cif,-0.0028452426,-0.0287992686913196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Be7Fe_relaxed.cif,-0.18184055,Mn2Be7Fe,7.6,1.42828568570857
MatterGen-mp20-base,LiYbCd2_relaxed.cif,-0.0023145117,-0.3483333909731396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYbCd2_relaxed.cif,-0.35932076,LiYbCd2,8.0,0.0
MatterGen-mp20-base,MgZrSc2_relaxed.cif,-0.00077304244,-0.108116315913725,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgZrSc2_relaxed.cif,0.036892176,MgZrSc2,11.0,0.7071067811865476
MatterGen-mp20-base,LuAlFe_relaxed.cif,0.00011288002,-8.614826250986793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuAlFe_relaxed.cif,-0.39885896,LuAlFe,9.333333333333334,4.714045207910316
MatterGen-mp20-base,MgGa4_relaxed.cif,-0.001059331,-1.4485330368577924,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgGa4_relaxed.cif,-0.09919999,MgGa4,6.8,1.469693845669907
MatterGen-mp20-base,LiCa3_relaxed.cif,-0.00401897,-1.1395155771500057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCa3_relaxed.cif,0.046833754,LiCa3,12.0,0.0
MatterGen-mp20-base,Lu2AgPd_relaxed.cif,-0.0004806444,-5.3406964089660494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2AgPd_relaxed.cif,-0.6244921,Lu2AgPd,8.0,0.0
MatterGen-mp20-base,LiMn3Ni3O2F11_relaxed.cif,0.9998635,-0.1251487004800248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn3Ni3O2F11_relaxed.cif,-2.3618412,LiMn3Ni3O2F11,3.05,1.3219304066402284
MatterGen-mp20-base,Mg2TiSbO8_relaxed.cif,0.99933374,-0.2718943805510418,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2TiSbO8_relaxed.cif,-2.4626648,Mg2TiSbO8,3.3333333333333335,1.6996731711975954
MatterGen-mp20-base,LiV3F12_relaxed.cif,1.0006919,-0.7569624108762387,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV3F12_relaxed.cif,-3.0904236,LiV3F12,2.375,1.653594569415369
MatterGen-mp20-base,LiCe3O6_relaxed.cif,0.9997698,-3.040680631253048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCe3O6_relaxed.cif,-3.6899488,LiCe3O6,4.0,2.0976176963403033
MatterGen-mp20-base,Lu6Ru5Rh_relaxed.cif,-0.00023134053,-1.2045272933844165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu6Ru5Rh_relaxed.cif,-0.57717156,Lu6Ru5Rh,8.0,0.0
MatterGen-mp20-base,LiLu2Al_relaxed.cif,-0.0011554211,8.008324847752534e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLu2Al_relaxed.cif,-0.19505724,LiLu2Al,8.0,0.0
MatterGen-mp20-base,Lu2Al2CuSi_relaxed.cif,0.0006799549,-1.921800187568006,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Al2CuSi_relaxed.cif,-0.55369544,Lu2Al2CuSi,6.0,4.242640687119285
MatterGen-mp20-base,MnAl2Fe_relaxed.cif,-0.00060334057,-0.1804270802158048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnAl2Fe_relaxed.cif,-0.2769447,MnAl2Fe,9.0,0.0
MatterGen-mp20-base,Mn9Sn5_relaxed.cif,-0.0010153465,-4.912743704219694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn9Sn5_relaxed.cif,0.1502684,Mn9Sn5,7.214285714285714,2.703927604392528
MatterGen-mp20-base,LiLa2Cd_relaxed.cif,-0.0015363432,-2.6736294606785045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa2Cd_relaxed.cif,-0.10148908,LiLa2Cd,8.0,0.0
MatterGen-mp20-base,Mn2Cu3NiTe6_relaxed.cif,0.0017495081,-0.1609119659234104,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Cu3NiTe6_relaxed.cif,-0.1543736,Mn2Cu3NiTe6,4.0,0.0
MatterGen-mp20-base,Mn2VSbO6_relaxed.cif,1.0017157,-1.1510808803787937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2VSbO6_relaxed.cif,-2.1158886,Mn2VSbO6,3.6,1.3564659966250538
MatterGen-mp20-base,LiHfInNi_relaxed.cif,-0.00056250766,-2.273285310986735e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHfInNi_relaxed.cif,-0.32383972,LiHfInNi,8.0,0.0
MatterGen-mp20-base,Mn12Ge7_relaxed.cif,-0.0018070713,-0.0358249899600559,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn12Ge7_relaxed.cif,-0.04783389,Mn12Ge7,9.947368421052632,1.6693422660161794
MatterGen-mp20-base,Mn5FeSi2_relaxed.cif,-0.0018493719,-2.4209492843508043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5FeSi2_relaxed.cif,-0.25334018,Mn5FeSi2,12.0,0.0
MatterGen-mp20-base,MnCl4_relaxed.cif,1.0017977,-0.432565716970683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCl4_relaxed.cif,-1.2838668,MnCl4,2.4,1.8547236990991407
MatterGen-mp20-base,LiCo2O3_relaxed.cif,0.9978634,-0.0700562719191768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCo2O3_relaxed.cif,-1.547755,LiCo2O3,5.166666666666667,0.9860132971832695
MatterGen-mp20-base,Mg2ScO3_relaxed.cif,0.9756663,-1.6334335235561205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2ScO3_relaxed.cif,-3.0683994,Mg2ScO3,6.0,0.0
MatterGen-mp20-base,Mn2B3Mo5_relaxed.cif,-0.0011106618,-1.4548790944537862,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2B3Mo5_relaxed.cif,-0.33723798,Mn2B3Mo5,3.5,1.4317821063276353
MatterGen-mp20-base,LiV4(OF2)5_relaxed.cif,1.0017525,-1.220402527084673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV4(OF2)5_relaxed.cif,-2.7388775,LiV4(OF2)5,1.55,0.8046738469715542
MatterGen-mp20-base,LiCo_relaxed.cif,-0.0009419322,-1.425565047609091e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCo_relaxed.cif,0.0780088,LiCo,10.0,0.0
MatterGen-mp20-base,Mg3InBi_relaxed.cif,-0.0005783476,-0.0358840232293105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3InBi_relaxed.cif,-0.09837533,Mg3InBi,11.4,0.8
MatterGen-mp20-base,Mn2V9P7_relaxed.cif,-0.0012228526,-0.079305818849837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2V9P7_relaxed.cif,-0.800889,Mn2V9P7,5.5,1.707825127659933
MatterGen-mp20-base,LiTe3O8_relaxed.cif,0.9986658,-9.512744052022278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTe3O8_relaxed.cif,-1.5545307,LiTe3O8,3.1666666666666665,1.5723301886761005
MatterGen-mp20-base,Mg2CdGaS4_relaxed.cif,1.0000235,-5.560759596292438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2CdGaS4_relaxed.cif,-1.3003343,Mg2CdGaS4,4.0,0.0
MatterGen-mp20-base,Mn4InO5_relaxed.cif,0.0007875599,-0.2111495366466182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4InO5_relaxed.cif,-1.901696,Mn4InO5,5.6,0.7999999999999999
MatterGen-mp20-base,Mn4C3_relaxed.cif,-0.0014486685,-2.7519357413659466e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4C3_relaxed.cif,-0.015374392,Mn4C3,5.142857142857143,0.8329931278350429
MatterGen-mp20-base,Mn7Ni3Sn8_relaxed.cif,0.00023213401,-0.0068993305320641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn7Ni3Sn8_relaxed.cif,0.010808587,Mn7Ni3Sn8,5.777777777777778,1.9594657876164887
MatterGen-mp20-base,LuNb(OF2)2_relaxed.cif,1.0011556,-1.086190863209294,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuNb(OF2)2_relaxed.cif,-3.7457685,LuNb(OF2)2,2.75,1.920286436967152
MatterGen-mp20-base,Lu2GaC_relaxed.cif,-0.0006886646,-2.336842819840397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2GaC_relaxed.cif,-0.5483755,Lu2GaC,4.5,1.5
MatterGen-mp20-base,Mn2Al_relaxed.cif,-0.0015585497,-8.77791227436708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Al_relaxed.cif,-0.18401128,Mn2Al,8.0,0.0
MatterGen-mp20-base,LuZn2Ag_relaxed.cif,-0.00050693005,-1.382243991843665,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuZn2Ag_relaxed.cif,-0.32641116,LuZn2Ag,8.0,0.0
MatterGen-mp20-base,LuAl7Mo4_relaxed.cif,0.0019444935,-1.6539021260282434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuAl7Mo4_relaxed.cif,-0.22380167,LuAl7Mo4,9.833333333333334,1.724013405464767
MatterGen-mp20-base,LiCaMgF4_relaxed.cif,1.0007423,-3.956980938246225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCaMgF4_relaxed.cif,-3.5172849,LiCaMgF4,3.142857142857143,1.456862718169367
MatterGen-mp20-base,Lu2InCu_relaxed.cif,-0.0007576868,-3.730252704413672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2InCu_relaxed.cif,-0.32097268,Lu2InCu,8.0,0.0
MatterGen-mp20-base,Lu2GaFeC_relaxed.cif,-0.0002709292,-0.6319660348680304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2GaFeC_relaxed.cif,-0.5096258,Lu2GaFeC,3.6,3.2000000000000006
MatterGen-mp20-base,LiMn2O2_relaxed.cif,-0.0005582608,-0.9270546642256324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn2O2_relaxed.cif,-1.7954906,LiMn2O2,4.8,1.469693845669907
MatterGen-mp20-base,LiSmBi2_relaxed.cif,-0.0007071458,-0.392422468325556,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSmBi2_relaxed.cif,-0.5867022,LiSmBi2,12.0,0.0
MatterGen-mp20-base,MgNi5_relaxed.cif,0.0005139783,-1.771508061651277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNi5_relaxed.cif,-0.11712442,MgNi5,11.0,1.0
MatterGen-mp20-base,LuAl2Ru_relaxed.cif,-0.0003271997,-1.454261598441963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuAl2Ru_relaxed.cif,-0.51946646,LuAl2Ru,8.0,0.0
MatterGen-mp20-base,Mg3MoO6_relaxed.cif,0.99966896,-0.1926710420534206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3MoO6_relaxed.cif,-2.6485171,Mg3MoO6,3.6,1.3564659966250538
MatterGen-mp20-base,Lu2NiB3_relaxed.cif,-0.0019685067,-2.9011318663596857,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2NiB3_relaxed.cif,-0.59598565,Lu2NiB3,5.166666666666667,4.2196629670573875
MatterGen-mp20-base,Mn4I7_relaxed.cif,1.0011489,-0.0229240781390644,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4I7_relaxed.cif,-0.5995105,Mn4I7,2.909090909090909,0.899954085146515
MatterGen-mp20-base,Lu3Si2Rh13_relaxed.cif,-6.653741e-05,-1.21735796268865,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Si2Rh13_relaxed.cif,-0.63231075,Lu3Si2Rh13,4.944444444444445,4.49038753861107
MatterGen-mp20-base,MgTiVNi_relaxed.cif,-7.652864e-05,-1.5667932757553214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTiVNi_relaxed.cif,0.02678828,MgTiVNi,8.0,0.0
MatterGen-mp20-base,MgAg2Ir_relaxed.cif,0.00012794882,-1.826469654052256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAg2Ir_relaxed.cif,0.025053695,MgAg2Ir,8.0,0.0
MatterGen-mp20-base,MgPd7_relaxed.cif,-0.0013161264,-7.732066801330516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgPd7_relaxed.cif,-0.3082525,MgPd7,12.0,0.0
MatterGen-mp20-base,Mn2Fe(CuO2)3_relaxed.cif,-0.0027837195,-0.1112456269488961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Fe(CuO2)3_relaxed.cif,-1.3676976,Mn2Fe(CuO2)3,4.0,0.9128709291752769
MatterGen-mp20-base,LiSn2Ir_relaxed.cif,0.00180557,-1.0715658607067449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSn2Ir_relaxed.cif,-0.3971641,LiSn2Ir,8.0,0.0
MatterGen-mp20-base,LuGa2Ni3_relaxed.cif,-0.00077906623,-0.6354837733473823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuGa2Ni3_relaxed.cif,-0.54709065,LuGa2Ni3,7.0,4.281744192888376
MatterGen-mp20-base,LiMn3(OF3)2_relaxed.cif,1.0003421,-1.886153517046116e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn3(OF3)2_relaxed.cif,-2.5854366,LiMn3(OF3)2,3.0,1.35400640077266
MatterGen-mp20-base,MnCdSbS2O_relaxed.cif,0.9997263,-4.227125903689699,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCdSbS2O_relaxed.cif,-1.1130295,MnCdSbS2O,3.0,1.1547005383792515
MatterGen-mp20-base,LiPPd2_relaxed.cif,-0.0006162785,-0.0374274945131992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPPd2_relaxed.cif,-0.626352,LiPPd2,4.625,1.8666480653835098
MatterGen-mp20-base,MnCdPtAu_relaxed.cif,-8.955225e-05,-9.3326310163644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCdPtAu_relaxed.cif,-0.2216399,MnCdPtAu,12.0,0.0
MatterGen-mp20-base,Mg3H5O4_relaxed.cif,1.0001405,-0.243633316022038,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3H5O4_relaxed.cif,-1.8829548,Mg3H5O4,1.8333333333333333,1.5184055965240497
MatterGen-mp20-base,LiCa(CuAs)2_relaxed.cif,0.00064881146,-1.5505282023569021e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCa(CuAs)2_relaxed.cif,-0.6225087,LiCa(CuAs)2,7.0,2.70801280154532
MatterGen-mp20-base,Mn4O7_relaxed.cif,0.04433491,-0.0270210249778457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4O7_relaxed.cif,-1.8396902,Mn4O7,3.6363636363636362,1.067940011315521
MatterGen-mp20-base,Mg(Mo3Se4)2_relaxed.cif,0.0010265037,-0.0526475967461136,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg(Mo3Se4)2_relaxed.cif,-0.79569197,Mg(Mo3Se4)2,4.933333333333334,1.236482466066094
MatterGen-mp20-base,LiV3(SiO6)2_relaxed.cif,1.0004333,-0.3502164228625211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV3(SiO6)2_relaxed.cif,-2.5987957,LiV3(SiO6)2,2.4444444444444446,1.4614384931073228
MatterGen-mp20-base,Mn2B_relaxed.cif,-0.002398163,-1.9274430138385297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2B_relaxed.cif,-0.3743682,Mn2B,3.6,1.7048949136725897
MatterGen-mp20-base,LiTi6FeSe8_relaxed.cif,-0.00046527758,-0.0084408512469451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTi6FeSe8_relaxed.cif,-1.0886027,LiTi6FeSe8,4.5,0.9354143466934853
MatterGen-mp20-base,LiCd_relaxed.cif,-0.0022657737,-1.1655309818367957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCd_relaxed.cif,-0.20598772,LiCd,8.0,0.0
MatterGen-mp20-base,Mg4Ga5Ni3_relaxed.cif,-0.0008556172,-0.7378444366665543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4Ga5Ni3_relaxed.cif,-0.32845855,Mg4Ga5Ni3,5.833333333333333,2.852873794770615
MatterGen-mp20-base,LiAlCu3Si2O9_relaxed.cif,4.4196844e-05,-0.1484899329692384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiAlCu3Si2O9_relaxed.cif,-2.2880306,LiAlCu3Si2O9,2.5625,1.1162856937182344
MatterGen-mp20-base,LiAsO2_relaxed.cif,0.99934983,-2.727291880035313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiAsO2_relaxed.cif,-1.929071,LiAsO2,2.5,0.8660254037844386
MatterGen-mp20-base,LiFe4SnP6_relaxed.cif,0.0009972639,-4.37507725660724,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe4SnP6_relaxed.cif,-0.49165872,LiFe4SnP6,4.166666666666667,1.2133516482134197
MatterGen-mp20-base,Mn3CdO8_relaxed.cif,0.0003394857,-2.7134954291638746e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3CdO8_relaxed.cif,-1.5032911,Mn3CdO8,3.5,1.8027756377319946
MatterGen-mp20-base,Mg2Sc3(Se2O)2_relaxed.cif,0.7908853,-0.0977319062134745,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2Sc3(Se2O)2_relaxed.cif,-2.300069,Mg2Sc3(Se2O)2,3.090909090909091,1.5640591394622958
MatterGen-mp20-base,LiV6O13_relaxed.cif,0.99960625,-0.3133617062397612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV6O13_relaxed.cif,-2.3972375,LiV6O13,1.9,1.2206555615733703
MatterGen-mp20-base,Mn3Sb_relaxed.cif,-0.0021168664,-1.1320692745818113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Sb_relaxed.cif,0.10443264,Mn3Sb,8.0,0.0
MatterGen-mp20-base,LuRu_relaxed.cif,-0.0009500906,-8.263283929618694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuRu_relaxed.cif,-0.4764458,LuRu,8.0,0.0
MatterGen-mp20-base,Mn3Co3(Ni3Ge4)2_relaxed.cif,-0.00038817152,-0.016131844277108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Co3(Ni3Ge4)2_relaxed.cif,-0.2313245,Mn3Co3(Ni3Ge4)2,6.9,1.8411952639521971
MatterGen-mp20-base,Lu2Al5SiC2_relaxed.cif,0.0009592101,-0.0711451311083572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Al5SiC2_relaxed.cif,-0.39110696,Lu2Al5SiC2,2.3,1.1
MatterGen-mp20-base,Mn2Re2O11_relaxed.cif,-0.0026259124,-1.103819054045815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Re2O11_relaxed.cif,-1.8092862,Mn2Re2O11,2.2,1.16619037896906
MatterGen-mp20-base,LiFeSnSbO6_relaxed.cif,0.044758353,-16.312267869447883,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFeSnSbO6_relaxed.cif,-1.9653875,LiFeSnSbO6,3.4,0.9165151389911679
MatterGen-mp20-base,LuNi4_relaxed.cif,-0.00068120286,-1.169443207255849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuNi4_relaxed.cif,-0.30303448,LuNi4,6.8,4.621688003316537
MatterGen-mp20-base,LiFeNiGe_relaxed.cif,0.0006888956,-1.369835141042655e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFeNiGe_relaxed.cif,-0.09034104,LiFeNiGe,8.0,0.0
MatterGen-mp20-base,LiScTi2(SnO5)2_relaxed.cif,0.0022592135,-0.2806229307752348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiScTi2(SnO5)2_relaxed.cif,-2.9114873,LiScTi2(SnO5)2,3.75,1.4361406616345072
MatterGen-mp20-base,Mn6O5F8_relaxed.cif,1.0003166,-0.1082346907647251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn6O5F8_relaxed.cif,-2.3951874,Mn6O5F8,3.0,1.2565617248750864
MatterGen-mp20-base,Mn3InBiPbS6_relaxed.cif,0.0021020696,-0.388164866673843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3InBiPbS6_relaxed.cif,-0.8697915,Mn3InBiPbS6,4.5,1.5
MatterGen-mp20-base,MnCd2Ga3AgS8_relaxed.cif,0.99983037,-0.0644267768990023,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCd2Ga3AgS8_relaxed.cif,-0.9122505,MnCd2Ga3AgS8,3.0,1.1547005383792515
MatterGen-mp20-base,LiMnWO5_relaxed.cif,1.0001584,-0.8129968267930847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnWO5_relaxed.cif,-2.1281135,LiMnWO5,2.8125,1.1301963325015703
MatterGen-mp20-base,LiMg(Co3O5)2_relaxed.cif,0.9966843,-0.0613282990058268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMg(Co3O5)2_relaxed.cif,-1.5059966,LiMg(Co3O5)2,4.5,1.1666666666666667
MatterGen-mp20-base,LiCa4GdCo3O10_relaxed.cif,0.99811053,-6.779318173917933,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCa4GdCo3O10_relaxed.cif,-2.5284297,LiCa4GdCo3O10,3.3684210526315788,1.6924142306119503
MatterGen-mp20-base,LiTi2Zn_relaxed.cif,-0.0023504049,-1.0701748838967629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTi2Zn_relaxed.cif,-0.056409255,LiTi2Zn,8.0,0.0
MatterGen-mp20-base,MgTi4O10_relaxed.cif,1.0003952,-0.5901745314911476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTi4O10_relaxed.cif,-3.0398655,MgTi4O10,2.933333333333333,1.4817407180595248
MatterGen-mp20-base,Lu4ScAlO9_relaxed.cif,1.000353,-1.2873931704983714,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4ScAlO9_relaxed.cif,-3.917022,Lu4ScAlO9,3.466666666666667,1.7838784213679537
MatterGen-mp20-base,Mn3NiO5_relaxed.cif,-0.001346536,-0.3199523279339231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3NiO5_relaxed.cif,-1.7193059,Mn3NiO5,4.444444444444445,0.49690399499995325
MatterGen-mp20-base,LiMn4F11_relaxed.cif,0.99932456,-2.2222694536776705e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn4F11_relaxed.cif,-2.8790321,LiMn4F11,2.5,1.1726039399558574
MatterGen-mp20-base,Mg2GaHg_relaxed.cif,-0.0010241494,-0.5671814032674631,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2GaHg_relaxed.cif,-0.17274135,Mg2GaHg,8.0,0.0
MatterGen-mp20-base,Mg2H3_relaxed.cif,-0.0022133067,-15.529592785981844,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2H3_relaxed.cif,-0.13008673,Mg2H3,4.8,0.9797958971132712
MatterGen-mp20-base,LuMnPt2_relaxed.cif,-0.0016827174,-0.958111942806105,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuMnPt2_relaxed.cif,-0.86795807,LuMnPt2,8.0,0.0
MatterGen-mp20-base,LiFe2NiHO4_relaxed.cif,0.99988127,-0.697460672002293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe2NiHO4_relaxed.cif,-1.5727016,LiFe2NiHO4,3.888888888888889,1.8525924445036743
MatterGen-mp20-base,LiPrBiMoO6_relaxed.cif,0.03276694,-9.963299653038048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPrBiMoO6_relaxed.cif,-2.4623592,LiPrBiMoO6,2.7,1.9000000000000001
MatterGen-mp20-base,Mn3Cu3Te4S_relaxed.cif,-0.00039445236,-0.1784653869530984,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Cu3Te4S_relaxed.cif,-0.15907355,Mn3Cu3Te4S,4.545454545454546,1.157083823759805
MatterGen-mp20-base,LiMgTi5MnO12_relaxed.cif,0.003440991,-0.0645954456000431,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMgTi5MnO12_relaxed.cif,-3.2027483,LiMgTi5MnO12,3.5,1.3601470508735443
MatterGen-mp20-base,Mn2V3(O3F2)3_relaxed.cif,1.0002562,-0.2929107711686068,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2V3(O3F2)3_relaxed.cif,-2.2355394,Mn2V3(O3F2)3,2.3,1.4866068747318506
MatterGen-mp20-base,LiFe3F8_relaxed.cif,1.0016332,-2.4977078205302296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe3F8_relaxed.cif,-2.7387993,LiFe3F8,3.0,2.23606797749979
MatterGen-mp20-base,Mn5Sn2_relaxed.cif,-0.0012058653,-1.302461683678341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5Sn2_relaxed.cif,0.13467833,Mn5Sn2,7.714285714285714,0.45175395145262565
MatterGen-mp20-base,Mg2GaFeO5_relaxed.cif,0.9957212,-3.1561240572172777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2GaFeO5_relaxed.cif,-2.496592,Mg2GaFeO5,4.0,0.816496580927726
MatterGen-mp20-base,LiMnOF_relaxed.cif,1.0046972,-3.031836590856237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnOF_relaxed.cif,-2.4445465,LiMnOF,5.25,1.299038105676658
MatterGen-mp20-base,LiAgPd2_relaxed.cif,-0.0013010614,-7.901738665856496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiAgPd2_relaxed.cif,-0.28054386,LiAgPd2,11.5,0.5
MatterGen-mp20-base,Mn2Cu6PbS7_relaxed.cif,1.0003592,-0.0417241467776149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Cu6PbS7_relaxed.cif,-0.5727492,Mn2Cu6PbS7,3.8125,1.0734727523323542
MatterGen-mp20-base,Lu2HgPb_relaxed.cif,-0.0020718277,-3.41232276671071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2HgPb_relaxed.cif,-0.46076745,Lu2HgPb,8.0,0.0
MatterGen-mp20-base,Mn7Si5_relaxed.cif,-0.0010004044,-2.5232716067682814e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn7Si5_relaxed.cif,-0.38420004,Mn7Si5,8.0,0.0
MatterGen-mp20-base,Mg4H_relaxed.cif,-3.601238e-05,-11.767634918216348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4H_relaxed.cif,-0.1538347,Mg4H,4.8,3.919183588453085
MatterGen-mp20-base,LiSbAu2_relaxed.cif,-0.0022233203,-5.4692718580299766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSbAu2_relaxed.cif,-0.40527976,LiSbAu2,10.0,0.0
MatterGen-mp20-base,Lu3In2C_relaxed.cif,-0.00017079338,-1.044048817678672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3In2C_relaxed.cif,-0.4661092,Lu3In2C,5.0,1.4142135623730951
MatterGen-mp20-base,LiTbPd2_relaxed.cif,-0.0018874779,-0.9903906387494106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTbPd2_relaxed.cif,-0.73259497,LiTbPd2,8.0,0.0
MatterGen-mp20-base,LiMnFeO3_relaxed.cif,0.97660136,-0.151711154387343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnFeO3_relaxed.cif,-1.9947773,LiMnFeO3,5.333333333333333,0.9428090415820634
MatterGen-mp20-base,LiEu2Sn_relaxed.cif,6.018579e-05,-7.358342735714308e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiEu2Sn_relaxed.cif,-0.4541437,LiEu2Sn,8.0,0.0
MatterGen-mp20-base,LiFeBHO4_relaxed.cif,0.99982834,-0.6075393247785911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFeBHO4_relaxed.cif,-2.1963294,LiFeBHO4,2.25,1.7853571071357126
MatterGen-mp20-base,LiMnBrCl3_relaxed.cif,1.0009047,-0.4199329341286627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnBrCl3_relaxed.cif,-1.6300366,LiMnBrCl3,2.5,1.5
MatterGen-mp20-base,Mn2P3Cl4O11_relaxed.cif,0.0051944405,-0.4918522940366789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2P3Cl4O11_relaxed.cif,-1.8851703,Mn2P3Cl4O11,1.7,1.1874342087037915
MatterGen-mp20-base,LiCuTe_relaxed.cif,1.0001621,-0.0744608377476967,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCuTe_relaxed.cif,-0.56848824,LiCuTe,4.666666666666667,1.699673171197595
MatterGen-mp20-base,MgCd2Pt5_relaxed.cif,-0.0010242388,-4.876867405114887e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCd2Pt5_relaxed.cif,-0.38856936,MgCd2Pt5,12.0,0.0
MatterGen-mp20-base,LiCrOF2_relaxed.cif,1.0013722,-2.1722932142130169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCrOF2_relaxed.cif,-2.7837749,LiCrOF2,4.0,1.0954451150103321
MatterGen-mp20-base,LiMn4V2O9_relaxed.cif,0.9995779,-0.2385475753924531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn4V2O9_relaxed.cif,-2.17447,LiMn4V2O9,3.125,1.2686114456365274
MatterGen-mp20-base,Lu3Ga2Pd6Pt_relaxed.cif,-0.00038262457,-0.32844166226315,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Ga2Pd6Pt_relaxed.cif,-0.96316385,Lu3Ga2Pd6Pt,7.75,2.4537386440559095
MatterGen-mp20-base,LiV4O5F8_relaxed.cif,1.0010886,-0.7496287741494222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV4O5F8_relaxed.cif,-2.7800999,LiV4O5F8,1.7777777777777777,0.7856742013183862
MatterGen-mp20-base,LiPO4_relaxed.cif,0.99690294,-4.070647687865129e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPO4_relaxed.cif,-2.0150213,LiPO4,2.1666666666666665,1.6749792701868151
MatterGen-mp20-base,Lu3MnNiSn6_relaxed.cif,0.0007253997,-1.9045249867470384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3MnNiSn6_relaxed.cif,-0.4444644,Lu3MnNiSn6,4.363636363636363,3.4449627857266214
MatterGen-mp20-base,LiP2ClO7F_relaxed.cif,1.003076,-0.3756091981153081,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiP2ClO7F_relaxed.cif,-1.9029378,LiP2ClO7F,1.9166666666666667,1.2555432644432802
MatterGen-mp20-base,Lu2Ga3Ni2_relaxed.cif,-0.0015367568,-9.224421419630724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Ga3Ni2_relaxed.cif,-0.65109694,Lu2Ga3Ni2,5.285714285714286,3.1036515689143473
MatterGen-mp20-base,LiBe2Cr2NiO8_relaxed.cif,0.9993005,-0.1952784268050318,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiBe2Cr2NiO8_relaxed.cif,-2.0244052,LiBe2Cr2NiO8,2.357142857142857,1.2876968840942817
MatterGen-mp20-base,LiV4(OF)5_relaxed.cif,1.0014614,-0.122595833640008,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV4(OF)5_relaxed.cif,-2.7993917,LiV4(OF)5,3.2666666666666666,1.6918103387266026
MatterGen-mp20-base,MgPb3_relaxed.cif,-0.002077885,-0.1686581263567047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgPb3_relaxed.cif,0.05473709,MgPb3,12.0,0.0
MatterGen-mp20-base,MgCuGe_relaxed.cif,-0.00060760975,-1.246572747918322,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCuGe_relaxed.cif,-0.18414119,MgCuGe,6.0,4.242640687119285
MatterGen-mp20-base,LiMnGa2_relaxed.cif,-0.0023412518,-2.1583199569648803,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnGa2_relaxed.cif,-0.060614005,LiMnGa2,10.0,0.0
MatterGen-mp20-base,Mg2ZrNi3_relaxed.cif,-0.00035897642,-1.24990164443842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2ZrNi3_relaxed.cif,-0.28539062,Mg2ZrNi3,8.0,0.0
MatterGen-mp20-base,MgSnS2_relaxed.cif,1.0014819,-0.9430766872620092,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSnS2_relaxed.cif,-1.1482283,MgSnS2,3.5,0.5
MatterGen-mp20-base,LiGdDy2_relaxed.cif,-0.0013142079,-0.0567047125978603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGdDy2_relaxed.cif,0.29674214,LiGdDy2,6.5,2.692582403567252
MatterGen-mp20-base,Mg3Se(OF)2_relaxed.cif,0.99971163,-0.3858105755730379,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Se(OF)2_relaxed.cif,-2.6822538,Mg3Se(OF)2,4.0,1.3228756555322954
MatterGen-mp20-base,Mn6O6F7_relaxed.cif,1.0009135,-0.0492487238748796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn6O6F7_relaxed.cif,-2.2152915,Mn6O6F7,3.1052631578947367,1.252144974038981
MatterGen-mp20-base,LiGdS2_relaxed.cif,0.9981524,-9.285717338681933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGdS2_relaxed.cif,-2.1790671,LiGdS2,6.0,0.0
MatterGen-mp20-base,MgSc3Ag7_relaxed.cif,-0.0008620918,-0.6697087736056959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSc3Ag7_relaxed.cif,-0.2581749,MgSc3Ag7,7.0,1.4770978917519928
MatterGen-mp20-base,MnBPt_relaxed.cif,-0.0019135103,-0.2497040705799427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnBPt_relaxed.cif,-0.37979138,MnBPt,4.0,1.632993161855452
MatterGen-mp20-base,Mg3Ag7_relaxed.cif,4.7966838e-05,-6.896584397800258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Ag7_relaxed.cif,-0.14809898,Mg3Ag7,12.0,0.0
MatterGen-mp20-base,LuPt2_relaxed.cif,-0.00054801255,5.335238359328678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuPt2_relaxed.cif,-1.1587988,LuPt2,6.666666666666667,0.9428090415820634
MatterGen-mp20-base,MgCdO2_relaxed.cif,1.0010334,-1.647236366744122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCdO2_relaxed.cif,-2.1623204,MgCdO2,6.0,0.0
MatterGen-mp20-base,Lu2AlCu_relaxed.cif,2.7269125e-05,-0.8935128236144433,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2AlCu_relaxed.cif,-0.32462585,Lu2AlCu,8.0,0.0
MatterGen-mp20-base,LiFe4PO7F3_relaxed.cif,1.0009667,-0.5413258148037025,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe4PO7F3_relaxed.cif,-2.3021858,LiFe4PO7F3,2.1875,1.0734727523323542
MatterGen-mp20-base,MgSiRh4_relaxed.cif,-0.0006966144,-2.451982309792676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSiRh4_relaxed.cif,-0.55370045,MgSiRh4,11.833333333333334,0.5527707983925667
MatterGen-mp20-base,Mg5Ga(SnN4)2_relaxed.cif,0.6236156,-1.1708656295268709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5Ga(SnN4)2_relaxed.cif,-0.44539464,Mg5Ga(SnN4)2,6.0,0.0
MatterGen-mp20-base,MnAl2CoO8_relaxed.cif,0.00402572,-0.1076194392063124,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnAl2CoO8_relaxed.cif,-2.2115576,MnAl2CoO8,4.0,1.4142135623730951
MatterGen-mp20-base,Mn2TlF8_relaxed.cif,1.0007133,-4.764432629827257,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2TlF8_relaxed.cif,-2.6117198,Mn2TlF8,2.5454545454545454,1.5587661999529316
MatterGen-mp20-base,Mn2CdGaTe4_relaxed.cif,1.0008059,-0.0519269212903812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2CdGaTe4_relaxed.cif,-0.21721832,Mn2CdGaTe4,4.0,0.0
MatterGen-mp20-base,LiVW2O5F3_relaxed.cif,0.9983183,-2.573531501074691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiVW2O5F3_relaxed.cif,-2.3877046,LiVW2O5F3,3.75,1.479019945774904
MatterGen-mp20-base,LiTm2W_relaxed.cif,-0.0008648038,-7.23003588765765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTm2W_relaxed.cif,0.31209728,LiTm2W,8.0,0.0
MatterGen-mp20-base,LiZr2S3_relaxed.cif,0.00052179024,-1.0866663308385057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZr2S3_relaxed.cif,-1.7910548,LiZr2S3,6.0,0.0
MatterGen-mp20-base,Mn3Cr3N4_relaxed.cif,-0.0011026189,-0.2081086995194079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Cr3N4_relaxed.cif,-0.513304,Mn3Cr3N4,4.8,1.2489995996796797
MatterGen-mp20-base,Lu2Ga11Fe3_relaxed.cif,-0.00056419894,-0.0264567429205982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Ga11Fe3_relaxed.cif,-0.3476503,Lu2Ga11Fe3,5.9375,2.461421083439402
MatterGen-mp20-base,Mn2B2O5F_relaxed.cif,1.0013269,-0.1485233166584274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2B2O5F_relaxed.cif,-2.4717925,Mn2B2O5F,2.05,1.3592277219068187
MatterGen-mp20-base,LiH2_relaxed.cif,0.9986247,-30.357825850592214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiH2_relaxed.cif,-0.21894398,LiH2,3.0,1.4142135623730951
MatterGen-mp20-base,LiFe2Ge_relaxed.cif,-0.0008276403,-2.978317590937121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe2Ge_relaxed.cif,-0.054760963,LiFe2Ge,10.0,0.0
MatterGen-mp20-base,MgBN2_relaxed.cif,0.9998753,-2.2469764033969106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgBN2_relaxed.cif,-1.2251754,MgBN2,2.5,2.0615528128088303
MatterGen-mp20-base,MgZn2PbO4_relaxed.cif,-0.0033149943,-0.9549778167424676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgZn2PbO4_relaxed.cif,-1.8893542,MgZn2PbO4,3.375,0.9921567416492215
MatterGen-mp20-base,LiMnFeF7_relaxed.cif,1.0012363,-0.7891952098983983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnFeF7_relaxed.cif,-2.801894,LiMnFeF7,2.8,1.2489995996796797
MatterGen-mp20-base,Lu4Ge7_relaxed.cif,-0.00048944727,-0.0731477827230798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4Ge7_relaxed.cif,-0.61346006,Lu4Ge7,5.2727272727272725,1.6006197146962737
MatterGen-mp20-base,LiZrN2_relaxed.cif,0.0034032501,-1.7846692808874296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZrN2_relaxed.cif,-1.3720815,LiZrN2,4.25,2.0463381929681126
MatterGen-mp20-base,LiPrSF2_relaxed.cif,0.99994624,-1.164787089905196e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPrSF2_relaxed.cif,-3.3034403,LiPrSF2,2.6,1.2000000000000002
MatterGen-mp20-base,MgTa3O8_relaxed.cif,0.0015486106,-2.77016860933581e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTa3O8_relaxed.cif,-3.3343282,MgTa3O8,4.0,1.4142135623730951
MatterGen-mp20-base,Lu2Ge13Ir3_relaxed.cif,3.503263e-05,-0.9008945669461738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Ge13Ir3_relaxed.cif,-0.37368917,Lu2Ge13Ir3,5.722222222222222,1.8198154837954668
MatterGen-mp20-base,MgCrS2_relaxed.cif,0.9960154,-2.162784598745057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCrS2_relaxed.cif,-1.3437212,MgCrS2,6.0,0.0
MatterGen-mp20-base,LiYb2Cu_relaxed.cif,-0.0015228279,-1.0874957623975069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYb2Cu_relaxed.cif,-0.06337731,LiYb2Cu,8.0,0.0
MatterGen-mp20-base,MgSc2Ga_relaxed.cif,-0.00067361444,-1.7371602110595764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSc2Ga_relaxed.cif,-0.32812124,MgSc2Ga,8.0,0.0
MatterGen-mp20-base,LiMg(PbBr3)2_relaxed.cif,0.99606013,-0.3943926293165056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMg(PbBr3)2_relaxed.cif,-1.4585592,LiMg(PbBr3)2,3.4,1.4966629547095767
MatterGen-mp20-base,LiFe2Co2(OF2)3_relaxed.cif,0.9999614,-2.455001584155536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe2Co2(OF2)3_relaxed.cif,-2.2333808,LiFe2Co2(OF2)3,3.142857142857143,1.4568627181693672
MatterGen-mp20-base,LiFe5F12_relaxed.cif,1.0017198,-0.481132401437327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe5F12_relaxed.cif,-2.7237005,LiFe5F12,3.3333333333333335,1.3333333333333333
MatterGen-mp20-base,Mg3Co4B5Ir8_relaxed.cif,0.0011698417,-0.044865878593026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Co4B5Ir8_relaxed.cif,-0.3531298,Mg3Co4B5Ir8,3.35,1.981792118260642
MatterGen-mp20-base,LiHf2Ni2P3_relaxed.cif,-0.0012535602,-0.1084424363335866,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHf2Ni2P3_relaxed.cif,-1.0016181,LiHf2Ni2P3,4.25,1.6393596310755
MatterGen-mp20-base,LiBRh3_relaxed.cif,-0.0023187622,-1.386445022075218e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiBRh3_relaxed.cif,-0.28720695,LiBRh3,3.6,2.6153393661244038
MatterGen-mp20-base,LiLa3Zn3Ge5_relaxed.cif,-0.00043647364,-1.5270168135251432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa3Zn3Ge5_relaxed.cif,-0.6228556,LiLa3Zn3Ge5,6.0,4.358898943540674
MatterGen-mp20-base,Mg6Ga_relaxed.cif,-1.1589378e-05,-0.02380965586712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg6Ga_relaxed.cif,-0.081315205,Mg6Ga,11.428571428571429,0.4948716593053935
MatterGen-mp20-base,LiV5O5F7_relaxed.cif,1.0011805,-0.2448003992183221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV5O5F7_relaxed.cif,-2.8463795,LiV5O5F7,2.7777777777777777,0.9749960430435692
MatterGen-mp20-base,LiMg7In2_relaxed.cif,-1.2874603e-05,-1.279942222355455e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMg7In2_relaxed.cif,-0.08443715,LiMg7In2,12.0,0.0
MatterGen-mp20-base,MgZnGa_relaxed.cif,-0.0007471591,-0.1040102654875694,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgZnGa_relaxed.cif,-0.08623138,MgZnGa,8.0,2.8284271247461903
MatterGen-mp20-base,Lu2Ni7B3_relaxed.cif,-0.001763463,-1.259525519818343e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Ni7B3_relaxed.cif,-0.47385934,Lu2Ni7B3,4.416666666666667,4.554454473979903
MatterGen-mp20-base,Mg2H3Pt2O9_relaxed.cif,0.9986752,-0.1451298336614062,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2H3Pt2O9_relaxed.cif,-1.5427278,Mg2H3Pt2O9,2.6875,1.8614090764794289
MatterGen-mp20-base,LuFe3Co3Si5_relaxed.cif,4.431978e-05,-0.0200228309961204,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuFe3Co3Si5_relaxed.cif,-0.5680358,LuFe3Co3Si5,5.75,1.5877132402714709
MatterGen-mp20-base,LiMnGaFe2CuNi3O10_relaxed.cif,0.0012168959,-0.0468634033553929,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnGaFe2CuNi3O10_relaxed.cif,-1.542537,LiMnGaFe2CuNi3O10,4.631578947368421,1.179229289600425
MatterGen-mp20-base,LiCrPd6_relaxed.cif,-0.00014498085,-9.231326939296236e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCrPd6_relaxed.cif,-0.18694548,LiCrPd6,12.0,0.0
MatterGen-mp20-base,Mn2NbGe_relaxed.cif,-0.00047939643,-9.788616863917137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2NbGe_relaxed.cif,-0.23696047,Mn2NbGe,8.0,0.0
MatterGen-mp20-base,LuMn3Ge5_relaxed.cif,-0.00080547854,-0.0836455248319521,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuMn3Ge5_relaxed.cif,-0.29993755,LuMn3Ge5,5.777777777777778,2.8974232912011773
MatterGen-mp20-base,LiV2Bi2O9_relaxed.cif,0.9988229,-7.478584845643225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV2Bi2O9_relaxed.cif,-2.0562694,LiV2Bi2O9,2.142857142857143,1.1866605518454392
MatterGen-mp20-base,LiCu(WO4)2_relaxed.cif,0.003966816,-0.2407436596523517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCu(WO4)2_relaxed.cif,-1.9075012,LiCu(WO4)2,2.75,1.4215601757693317
MatterGen-mp20-base,LiFe4CoO8_relaxed.cif,0.00025222823,-1.5026297070557685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe4CoO8_relaxed.cif,-1.8120527,LiFe4CoO8,4.571428571428571,0.9035079029052514
MatterGen-mp20-base,Mg3Cd5_relaxed.cif,-0.0018564798,-0.016069505936436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Cd5_relaxed.cif,-0.06877198,Mg3Cd5,12.0,0.0
MatterGen-mp20-base,LiMn5O9_relaxed.cif,0.9987438,-1.1884450007144447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn5O9_relaxed.cif,-1.9406596,LiMn5O9,3.8666666666666667,1.0873004286866725
MatterGen-mp20-base,LiMgSbIr_relaxed.cif,-0.00025472045,-1.6807812252971457,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMgSbIr_relaxed.cif,-0.38363898,LiMgSbIr,8.0,0.0
MatterGen-mp20-base,LuPd2Rh_relaxed.cif,-0.001226373,-2.696322126763566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuPd2Rh_relaxed.cif,-0.80242527,LuPd2Rh,8.0,0.0
MatterGen-mp20-base,MgB2Ir3_relaxed.cif,0.00052594766,-0.0595442698364993,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgB2Ir3_relaxed.cif,-0.33583164,MgB2Ir3,4.111111111111111,3.264095738126307
MatterGen-mp20-base,Mn(CoO2)2_relaxed.cif,-2.8576702e-05,-3.350208134209844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn(CoO2)2_relaxed.cif,-1.565929,Mn(CoO2)2,4.571428571428571,0.9035079029052514
MatterGen-mp20-base,Lu2HC_relaxed.cif,-0.001270663,-1.909071496553969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2HC_relaxed.cif,-0.5228428,Lu2HC,6.0,0.0
MatterGen-mp20-base,LiZrTi2O6_relaxed.cif,0.99959064,-0.6365624980391946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZrTi2O6_relaxed.cif,-3.3335829,LiZrTi2O6,2.7,1.3453624047073711
MatterGen-mp20-base,Mg5Ge4Rh3_relaxed.cif,-0.00032894313,-1.497881939310988,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5Ge4Rh3_relaxed.cif,-0.46150944,Mg5Ge4Rh3,6.083333333333333,1.552328000849763
MatterGen-mp20-base,MgNb3Se8_relaxed.cif,0.004243221,-0.2028364952440859,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNb3Se8_relaxed.cif,-0.83814,MgNb3Se8,3.5833333333333335,1.3819269959814167
MatterGen-mp20-base,Mn2H3O5_relaxed.cif,0.0011995248,-0.5341973108600498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2H3O5_relaxed.cif,-1.5284257,Mn2H3O5,1.8,1.077032961426901
MatterGen-mp20-base,Mn2NiP2_relaxed.cif,-0.0015986077,-1.8414351838707568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2NiP2_relaxed.cif,-0.5894222,Mn2NiP2,6.2,0.9797958971132712
MatterGen-mp20-base,LuMgPd2_relaxed.cif,-0.00047636032,-7.899535651239877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuMgPd2_relaxed.cif,-0.8272079,LuMgPd2,8.0,0.0
MatterGen-mp20-base,Lu4MgS9_relaxed.cif,1.0011516,-0.0623374077500155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4MgS9_relaxed.cif,-2.009794,Lu4MgS9,3.7142857142857144,1.5779087167410375
MatterGen-mp20-base,LiYbPrGa_relaxed.cif,-0.0018390566,-1.201124054640992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYbPrGa_relaxed.cif,-0.27860048,LiYbPrGa,8.0,0.0
MatterGen-mp20-base,MgBe3F10_relaxed.cif,1.0021538,-1.4109082522614798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgBe3F10_relaxed.cif,-3.3082156,MgBe3F10,2.0714285714285716,1.4374722712498649
MatterGen-mp20-base,Mg5P4Rh3_relaxed.cif,0.0003217943,-0.0888636230113596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5P4Rh3_relaxed.cif,-0.72506726,Mg5P4Rh3,4.666666666666667,2.0138409955990952
MatterGen-mp20-base,LiMnFe2(SiO5)2_relaxed.cif,0.9998137,5.518553300112351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnFe2(SiO5)2_relaxed.cif,-2.3497798,LiMnFe2(SiO5)2,2.625,1.964529205687714
MatterGen-mp20-base,MgSi2NiO8_relaxed.cif,0.99876523,-1.927129019283163e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSi2NiO8_relaxed.cif,-1.9322592,MgSi2NiO8,1.8333333333333333,1.2133516482134197
MatterGen-mp20-base,MgTi4O9F2_relaxed.cif,1.0002428,-2.2220975673066112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTi4O9F2_relaxed.cif,-3.0902874,MgTi4O9F2,2.4375,1.6189792308735773
MatterGen-mp20-base,LiV2Ni2Te2O13_relaxed.cif,1.0004241,-0.5903991545891828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV2Ni2Te2O13_relaxed.cif,-1.7453462,LiV2Ni2Te2O13,2.9,1.2206555615733703
MatterGen-mp20-base,LiLaCd2_relaxed.cif,-0.0015361495,-9.491652445717569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLaCd2_relaxed.cif,-0.34165215,LiLaCd2,8.0,0.0
MatterGen-mp20-base,Mn4Cr4SiGe3_relaxed.cif,-0.0019954555,-0.0539731437669293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4Cr4SiGe3_relaxed.cif,-0.02352187,Mn4Cr4SiGe3,7.833333333333333,1.404358295529393
MatterGen-mp20-base,Lu4GaCo3_relaxed.cif,-0.0005154535,-0.0064401338038275,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4GaCo3_relaxed.cif,-0.3825401,Lu4GaCo3,4.625,2.4462982238476156
MatterGen-mp20-base,Mn4O5F7_relaxed.cif,-0.0010215677,-0.0804977176610478,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4O5F7_relaxed.cif,-2.0387032,Mn4O5F7,3.0,1.7320508075688772
MatterGen-mp20-base,Lu2IrRh_relaxed.cif,-0.00045010448,-5.489316838905243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2IrRh_relaxed.cif,-0.9900043,Lu2IrRh,8.0,0.0
MatterGen-mp20-base,LiSm3(CoSi3)2_relaxed.cif,0.0004132986,-0.0474261856537305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSm3(CoSi3)2_relaxed.cif,-0.6818453,LiSm3(CoSi3)2,5.833333333333333,3.7155828016013257
MatterGen-mp20-base,LiF3_relaxed.cif,1.0003777,-4.810725156564543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiF3_relaxed.cif,-1.3861924,LiF3,1.5,0.5
MatterGen-mp20-base,MgV2NiS8_relaxed.cif,0.0032943264,-1.1842716324151996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgV2NiS8_relaxed.cif,-1.1159438,MgV2NiS8,3.3333333333333335,1.4337208778404378
MatterGen-mp20-base,Mg2AsO4_relaxed.cif,0.9994813,-0.8579175749648542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2AsO4_relaxed.cif,-2.4655879,Mg2AsO4,2.642857142857143,1.3420210162897097
MatterGen-mp20-base,Mn(FeB)2_relaxed.cif,-0.001289539,-1.3903307064102524,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn(FeB)2_relaxed.cif,-0.36477077,Mn(FeB)2,3.2,1.4696938456699067
MatterGen-mp20-base,LiCu2Sn_relaxed.cif,0.0008549616,-0.8889370915675942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCu2Sn_relaxed.cif,-0.16295366,LiCu2Sn,8.0,0.0
MatterGen-mp20-base,Mn12CoSn_relaxed.cif,-0.0019972362,-1.303153947911828e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn12CoSn_relaxed.cif,0.018932775,Mn12CoSn,10.642857142857142,1.7157731642091876
MatterGen-mp20-base,Mn6Si7Au2_relaxed.cif,-0.0001818575,-2.069365334986744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn6Si7Au2_relaxed.cif,-0.32033372,Mn6Si7Au2,7.2,2.1354156504062622
MatterGen-mp20-base,LiC3_relaxed.cif,0.0025516711,-6.023495834753273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiC3_relaxed.cif,0.045642063,LiC3,3.5,2.598076211353316
MatterGen-mp20-base,LiCr2NiO8_relaxed.cif,0.99994445,-0.2549703692529898,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCr2NiO8_relaxed.cif,-1.553844,LiCr2NiO8,1.8333333333333333,1.2801909579781012
MatterGen-mp20-base,Lu2B7Rh11_relaxed.cif,-0.0016192459,-0.0480224743513706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2B7Rh11_relaxed.cif,-0.58137715,Lu2B7Rh11,3.7,1.7916472867168918
MatterGen-mp20-base,LiTb2Cu_relaxed.cif,-0.00082984567,-8.075201965784366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTb2Cu_relaxed.cif,-0.048624545,LiTb2Cu,8.0,0.0
MatterGen-mp20-base,MgFeO2_relaxed.cif,1.0000008,-0.8277579352779033,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgFeO2_relaxed.cif,-2.38055,MgFeO2,6.0,0.0
MatterGen-mp20-base,Lu4Si4Ni5B_relaxed.cif,-0.0008279197,-0.0409145898522777,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4Si4Ni5B_relaxed.cif,-0.784068,Lu4Si4Ni5B,3.357142857142857,1.1088696211614302
MatterGen-mp20-base,Mg5Cd2_relaxed.cif,-0.0006772801,-0.7867470016348388,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5Cd2_relaxed.cif,-0.06964349,Mg5Cd2,8.285714285714286,1.9059520091609046
MatterGen-mp20-base,Mg4F9_relaxed.cif,1.0001128,-1.662032470711282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4F9_relaxed.cif,-3.5310004,Mg4F9,4.0,1.4142135623730951
MatterGen-mp20-base,Mg5(P2Ir5)2_relaxed.cif,0.00060911477,-0.051074178894968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5(P2Ir5)2_relaxed.cif,-0.46689492,Mg5(P2Ir5)2,5.157894736842105,3.2809362895807785
MatterGen-mp20-base,LiZrCl4_relaxed.cif,1.0008363,-2.527918264313434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZrCl4_relaxed.cif,-2.203027,LiZrCl4,3.6666666666666665,1.1055415967851334
MatterGen-mp20-base,LuScSi4B7Ru6Rh_relaxed.cif,-0.00020337105,-0.0988679467747186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuScSi4B7Ru6Rh_relaxed.cif,-0.59516746,LuScSi4B7Ru6Rh,3.5,1.8027756377319946
MatterGen-mp20-base,Mn3B5Os2_relaxed.cif,-0.0019404143,-0.1004280864614604,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3B5Os2_relaxed.cif,-0.37597108,Mn3B5Os2,4.1,1.9209372712298547
MatterGen-mp20-base,MgNi5P2_relaxed.cif,-0.00037944317,-0.0388288298696822,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNi5P2_relaxed.cif,-0.5309944,MgNi5P2,4.875,2.4717149916606487
MatterGen-mp20-base,Mn3In2Sb3S10_relaxed.cif,0.004918076,-0.7668134688057185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3In2Sb3S10_relaxed.cif,-0.77561855,Mn3In2Sb3S10,3.7222222222222223,0.8695819912499182
MatterGen-mp20-base,LuCuBiBrO4_relaxed.cif,0.000513494,-0.7347289564991595,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuCuBiBrO4_relaxed.cif,-2.0748544,LuCuBiBrO4,4.0,1.7320508075688772
MatterGen-mp20-base,MgMn3Zn2_relaxed.cif,-0.0029487945,-1.3027536226941533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgMn3Zn2_relaxed.cif,0.07594016,MgMn3Zn2,11.666666666666666,0.7453559924999299
MatterGen-mp20-base,MnBiSe2_relaxed.cif,0.98322606,-0.7808250987851599,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnBiSe2_relaxed.cif,-0.4482015,MnBiSe2,6.0,3.6742346141747673
MatterGen-mp20-base,Lu3(SnPt)4_relaxed.cif,0.0012764186,-0.1687487847001837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3(SnPt)4_relaxed.cif,-0.9486679,Lu3(SnPt)4,4.909090909090909,2.0205555246266247
MatterGen-mp20-base,Mn6CoO7_relaxed.cif,1.0025496,-2.597139557695175e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn6CoO7_relaxed.cif,-1.8516479,Mn6CoO7,6.0,0.0
MatterGen-mp20-base,LiLa2Rh_relaxed.cif,-0.0009435639,-0.2521758840896735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa2Rh_relaxed.cif,-0.37822634,LiLa2Rh,8.0,0.0
MatterGen-mp20-base,LuFe13Si4_relaxed.cif,-0.0005708933,-0.0147631700174476,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuFe13Si4_relaxed.cif,-0.29579204,LuFe13Si4,5.555555555555555,1.11665284679121
MatterGen-mp20-base,LiGeF4_relaxed.cif,0.99894273,-16.167374504320133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGeF4_relaxed.cif,-2.7982812,LiGeF4,4.0,1.4142135623730951
MatterGen-mp20-base,LiNd3_relaxed.cif,-0.000530649,-7.120012573084564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNd3_relaxed.cif,0.12307793,LiNd3,12.0,0.0
MatterGen-mp20-base,Lu2RuRh_relaxed.cif,-0.0009090677,-4.608727180092464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2RuRh_relaxed.cif,-0.7589531,Lu2RuRh,8.0,0.0
MatterGen-mp20-base,MgFe15C2_relaxed.cif,0.00040608272,-1.749888843686046e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgFe15C2_relaxed.cif,0.064373925,MgFe15C2,3.9444444444444446,3.1880370523119055
MatterGen-mp20-base,LiAu_relaxed.cif,-0.0020808354,-1.3342135271098674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiAu_relaxed.cif,-0.5297323,LiAu,8.0,0.0
MatterGen-mp20-base,MgCo3F8_relaxed.cif,1.0020413,-2.1474077742282505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCo3F8_relaxed.cif,-2.6897128,MgCo3F8,4.0,1.4142135623730951
MatterGen-mp20-base,LiDyTl2_relaxed.cif,-0.0011621192,-1.139738381458768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiDyTl2_relaxed.cif,-0.31386858,LiDyTl2,8.0,0.0
MatterGen-mp20-base,MgPdPt3_relaxed.cif,-0.0014194772,-5.657593198005265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgPdPt3_relaxed.cif,-0.46651873,MgPdPt3,12.0,0.0
MatterGen-mp20-base,MnCr3Te2(HO6)2_relaxed.cif,0.99793744,-0.2585825532485186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCr3Te2(HO6)2_relaxed.cif,-1.7873834,MnCr3Te2(HO6)2,2.95,1.6271140095272978
MatterGen-mp20-base,LuAl2CoGe_relaxed.cif,-0.00011409074,-1.860193313379945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuAl2CoGe_relaxed.cif,-0.5968933,LuAl2CoGe,4.4,4.029888335921977
MatterGen-mp20-base,LiSnRh_relaxed.cif,0.00012162328,-1.0007724465129132e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSnRh_relaxed.cif,-0.592414,LiSnRh,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Mn13P5_relaxed.cif,-0.0017764531,-0.0377581390801769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn13P5_relaxed.cif,-0.417,Mn13P5,5.888888888888889,1.852592444503674
MatterGen-mp20-base,Mg7Ag_relaxed.cif,3.6261976e-05,-7.12191862193245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg7Ag_relaxed.cif,-0.109888434,Mg7Ag,12.0,0.0
MatterGen-mp20-base,Mn6B_relaxed.cif,-0.0025403723,-2.344421075745035e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn6B_relaxed.cif,-0.1597027,Mn6B,3.0,2.138089935299395
MatterGen-mp20-base,Mn2Al2CrGa2Fe5_relaxed.cif,-0.000787884,-9.719639798381785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Al2CrGa2Fe5_relaxed.cif,-0.16251749,Mn2Al2CrGa2Fe5,8.75,0.82915619758885
MatterGen-mp20-base,MgNbO4_relaxed.cif,1.000305,-0.1853534841567815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNbO4_relaxed.cif,-2.7778192,MgNbO4,2.8333333333333335,1.2133516482134197
MatterGen-mp20-base,Lu3Ga_relaxed.cif,-0.0011781305,-2.9315961220948816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Ga_relaxed.cif,-0.2698035,Lu3Ga,12.0,0.0
MatterGen-mp20-base,LiTm2Ru_relaxed.cif,-0.00082166865,-1.856882205509954e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTm2Ru_relaxed.cif,-0.3233686,LiTm2Ru,8.0,0.0
MatterGen-mp20-base,LiZnI2_relaxed.cif,0.9978651,-0.4454808199532704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZnI2_relaxed.cif,-0.80829966,LiZnI2,6.0,0.0
MatterGen-mp20-base,Mg5As2_relaxed.cif,-0.0016685128,-0.6153793934732256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5As2_relaxed.cif,-0.42842415,Mg5As2,5.142857142857143,2.030381486221699
MatterGen-mp20-base,LiCo2F6_relaxed.cif,1.0008031,-0.0731733152417726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCo2F6_relaxed.cif,-2.4301312,LiCo2F6,3.3333333333333335,1.8856180831641267
MatterGen-mp20-base,LiLa3MnCr2CuO12_relaxed.cif,0.99999845,-0.0673438682044339,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa3MnCr2CuO12_relaxed.cif,-2.6461427,LiLa3MnCr2CuO12,2.95,1.3955285736952863
MatterGen-mp20-base,LuSnRuPt_relaxed.cif,-0.0006392747,-1.7874648690761912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuSnRuPt_relaxed.cif,-0.7082591,LuSnRuPt,8.0,0.0
MatterGen-mp20-base,Lu2S3O_relaxed.cif,0.9822451,-1.0408176919976613,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2S3O_relaxed.cif,-2.513804,Lu2S3O,3.0,1.7320508075688772
MatterGen-mp20-base,Mn6B3C4_relaxed.cif,-0.0022946,-0.167528613241475,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn6B3C4_relaxed.cif,-0.16783655,Mn6B3C4,3.076923076923077,2.0176733920929233
MatterGen-mp20-base,Mn2O7F_relaxed.cif,0.0008184388,-1.6258791784728537,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2O7F_relaxed.cif,-1.0703652,Mn2O7F,2.2,1.2489995996796797
MatterGen-mp20-base,LuZnAg5_relaxed.cif,-0.0005864985,-0.0168498479525375,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuZnAg5_relaxed.cif,-0.16677451,LuZnAg5,9.714285714285714,1.0301575072754254
MatterGen-mp20-base,Lu3CoB4_relaxed.cif,-0.0021806583,-1.852907231591876e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3CoB4_relaxed.cif,-0.559124,Lu3CoB4,4.0,2.0
MatterGen-mp20-base,Mn11C4_relaxed.cif,-0.0031258985,-0.032730586510498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn11C4_relaxed.cif,-0.016512811,Mn11C4,3.2,1.7587874611030558
MatterGen-mp20-base,LuSi2Te8W_relaxed.cif,0.00070478395,-0.0705403501490843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuSi2Te8W_relaxed.cif,-0.5673058,LuSi2Te8W,3.25,1.689427911059441
MatterGen-mp20-base,LuCo3Ge2_relaxed.cif,0.0008286983,-3.2873659279121954e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuCo3Ge2_relaxed.cif,-0.44700977,LuCo3Ge2,5.166666666666667,1.674979270186815
MatterGen-mp20-base,Mg2ZnRh_relaxed.cif,-0.00067713484,-1.2475672709947832,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2ZnRh_relaxed.cif,-0.35476506,Mg2ZnRh,8.0,0.0
MatterGen-mp20-base,LuAsPd_relaxed.cif,-0.0003634952,-1.7270265392197517,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuAsPd_relaxed.cif,-1.0806446,LuAsPd,4.666666666666667,1.699673171197595
MatterGen-mp20-base,Lu2CuOs_relaxed.cif,-0.0009864047,-8.232287682346317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2CuOs_relaxed.cif,-0.3283869,Lu2CuOs,8.0,0.0
MatterGen-mp20-base,MnCoGeRu_relaxed.cif,-0.0009030849,-0.0628824502852221,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCoGeRu_relaxed.cif,-0.18054326,MnCoGeRu,12.0,0.0
MatterGen-mp20-base,Mn7O5F8_relaxed.cif,0.00019509345,-1.2848251910255066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn7O5F8_relaxed.cif,-2.4581902,Mn7O5F8,3.3,1.307669683062202
MatterGen-mp20-base,Mg2InSi2_relaxed.cif,-0.0006019883,-0.058597274453014,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2InSi2_relaxed.cif,0.10760328,Mg2InSi2,5.6,1.3564659966250536
MatterGen-mp20-base,LiLu2Tl_relaxed.cif,-0.0009909905,-0.400793766359142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLu2Tl_relaxed.cif,-0.1641289,LiLu2Tl,8.0,0.0
MatterGen-mp20-base,LiHfNO_relaxed.cif,-0.001099389,-2.1815053759283939e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHfNO_relaxed.cif,-2.448267,LiHfNO,6.0,0.0
MatterGen-mp20-base,LiZnRh2_relaxed.cif,-0.0011693165,-8.495517761745965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZnRh2_relaxed.cif,-0.32970065,LiZnRh2,8.0,0.0
MatterGen-mp20-base,LiZn2Ag_relaxed.cif,-0.0022870041,-0.2355858694494955,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZn2Ag_relaxed.cif,-0.20802945,LiZn2Ag,8.0,0.0
MatterGen-mp20-base,Mn2AlFeCo14_relaxed.cif,-0.0012024865,-5.475222689242188e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2AlFeCo14_relaxed.cif,-0.051259086,Mn2AlFeCo14,12.0,0.0
MatterGen-mp20-base,LiCoB2_relaxed.cif,-0.0014438555,-0.4264353881487684,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCoB2_relaxed.cif,-0.22954015,LiCoB2,4.25,2.277608394786075
MatterGen-mp20-base,Mg2Ti3GeS8_relaxed.cif,0.00052379817,-0.0577322322507718,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2Ti3GeS8_relaxed.cif,-1.5621948,Mg2Ti3GeS8,4.428571428571429,1.049781318335648
MatterGen-mp20-base,Mg3Si2Ir11_relaxed.cif,-3.4160912e-06,-9.796417181260504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Si2Ir11_relaxed.cif,-0.33481568,Mg3Si2Ir11,8.5,2.669269563007828
MatterGen-mp20-base,LiZrAl2_relaxed.cif,8.866191e-07,-1.5382496569283234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZrAl2_relaxed.cif,-0.3633049,LiZrAl2,12.0,0.0
MatterGen-mp20-base,Mn3W_relaxed.cif,-0.0011426881,-7.241534567542752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3W_relaxed.cif,-0.023204356,Mn3W,8.0,0.0
MatterGen-mp20-base,LiNi2TeO6_relaxed.cif,0.0020865053,-0.3583430588175156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNi2TeO6_relaxed.cif,-1.3328032,LiNi2TeO6,3.7,1.2688577540449522
MatterGen-mp20-base,LuRh3C_relaxed.cif,-0.0010244176,-1.1364673373013447e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuRh3C_relaxed.cif,-0.5417518,LuRh3C,4.8,3.919183588453085
MatterGen-mp20-base,Mn4Al5V3_relaxed.cif,-0.00077987835,-0.0174026891927004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4Al5V3_relaxed.cif,-0.26302874,Mn4Al5V3,9.0,1.7320508075688772
MatterGen-mp20-base,LiGaTeAsO6_relaxed.cif,0.99953246,-3.9903282219575016,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGaTeAsO6_relaxed.cif,-1.8715907,LiGaTeAsO6,2.1,1.3
MatterGen-mp20-base,Lu2AlFeGe2_relaxed.cif,-0.00064790994,-8.914805642812567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2AlFeGe2_relaxed.cif,-0.3412884,Lu2AlFeGe2,9.333333333333334,0.9428090415820634
MatterGen-mp20-base,LiZn3GaCoNi3O10F_relaxed.cif,-0.001966305,-0.7605771653724106,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZn3GaCoNi3O10F_relaxed.cif,-1.5221679,LiZn3GaCoNi3O10F,4.5,1.2449899597988732
MatterGen-mp20-base,Mg3Cr(HO2)4_relaxed.cif,0.998196,-6.9517834754238566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Cr(HO2)4_relaxed.cif,-1.9408382,Mg3Cr(HO2)4,1.9375,1.3448396744593758
MatterGen-mp20-base,Mg4Bi3Au2_relaxed.cif,-0.00033770874,-0.0466975519869438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4Bi3Au2_relaxed.cif,-0.31142092,Mg4Bi3Au2,4.444444444444445,1.7069212773041351
MatterGen-mp20-base,LiBi3BO5_relaxed.cif,-0.00023165718,-0.8442991346548564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiBi3BO5_relaxed.cif,-1.6495339,LiBi3BO5,2.1,0.8306623862918074
MatterGen-mp20-base,LuSiNi3C2_relaxed.cif,-0.00034368783,-0.6011368034633128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuSiNi3C2_relaxed.cif,-0.36436933,LuSiNi3C2,3.0,1.1952286093343936
MatterGen-mp20-base,Lu3Ga3Co2_relaxed.cif,-0.00044174865,-0.4114699405948542,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Ga3Co2_relaxed.cif,-0.53714883,Lu3Ga3Co2,3.875,2.8912583765550943
MatterGen-mp20-base,LiMn3(OF)4_relaxed.cif,0.99720335,-0.1501236829473632,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn3(OF)4_relaxed.cif,-2.252081,LiMn3(OF)4,3.0833333333333335,1.6051133570215184
MatterGen-mp20-base,Mn3(ZnSe3)2_relaxed.cif,0.0011172593,-1.0734920968287649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3(ZnSe3)2_relaxed.cif,-0.64480054,Mn3(ZnSe3)2,4.7272727272727275,0.8624393618641034
MatterGen-mp20-base,Mn8NbAl3_relaxed.cif,-0.0008761175,-1.8884917200547386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn8NbAl3_relaxed.cif,-0.16672495,Mn8NbAl3,7.0,2.516611478423583
MatterGen-mp20-base,LuScZn2_relaxed.cif,-0.0015159845,-8.276282239221221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuScZn2_relaxed.cif,-0.3706805,LuScZn2,8.0,0.0
MatterGen-mp20-base,Mn2Re3B2W_relaxed.cif,-0.0014230348,-0.0141197868928149,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Re3B2W_relaxed.cif,-0.22450846,Mn2Re3B2W,3.125,1.6909686573085854
MatterGen-mp20-base,Mn8Be3Cr_relaxed.cif,-0.0012423992,-1.5481832856484085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn8Be3Cr_relaxed.cif,-0.14198807,Mn8Be3Cr,8.0,0.0
MatterGen-mp20-base,LiYb2Mg_relaxed.cif,-0.001480326,-4.7341588499590464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYb2Mg_relaxed.cif,0.0049432963,LiYb2Mg,8.0,0.0
MatterGen-mp20-base,LuSi3Os_relaxed.cif,-0.00034451485,-0.3206960997171602,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuSi3Os_relaxed.cif,-0.56495655,LuSi3Os,5.2,3.655133376499413
MatterGen-mp20-base,LiLu2O3_relaxed.cif,-0.0012660921,-1.8688733146783258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLu2O3_relaxed.cif,-3.3702636,LiLu2O3,6.0,0.0
MatterGen-mp20-base,Mn3Ni4P3_relaxed.cif,-0.0013030507,-0.0631888847725904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Ni4P3_relaxed.cif,-0.5062125,Mn3Ni4P3,5.05,1.6575584454250776
MatterGen-mp20-base,Mn2C2O7_relaxed.cif,0.9988612,-1.1530500810405302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2C2O7_relaxed.cif,-1.8016701,Mn2C2O7,1.4545454545454546,0.7820295697311479
MatterGen-mp20-base,LuSn3_relaxed.cif,0.0004424043,-0.7995079085681744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuSn3_relaxed.cif,-0.34821337,LuSn3,12.0,0.0
MatterGen-mp20-base,LiV5(HO6)2_relaxed.cif,0.9997997,-0.1100819956649165,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV5(HO6)2_relaxed.cif,-2.2033367,LiV5(HO6)2,1.9,1.4106735979665885
MatterGen-mp20-base,Mn4O2F13_relaxed.cif,-0.025389068,-0.9557649406105202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4O2F13_relaxed.cif,-2.2336767,Mn4O2F13,2.3157894736842106,1.6239209074254222
MatterGen-mp20-base,LiCaZr2O6_relaxed.cif,0.99938273,-1.1181506364628768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCaZr2O6_relaxed.cif,-3.2823672,LiCaZr2O6,3.4,1.5620499351813308
MatterGen-mp20-base,LiAlB2O5_relaxed.cif,0.9998009,-0.7769318139051443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiAlB2O5_relaxed.cif,-2.9603183,LiAlB2O5,2.0,0.9428090415820634
MatterGen-mp20-base,Mn3GeSe6_relaxed.cif,0.0019931234,-0.038126004908502,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3GeSe6_relaxed.cif,-0.47501257,Mn3GeSe6,4.0,1.0954451150103321
MatterGen-mp20-base,MgAl2NO2_relaxed.cif,0.99912846,-8.85463904943533,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAl2NO2_relaxed.cif,-2.5796807,MgAl2NO2,3.8333333333333335,0.3726779962499649
MatterGen-mp20-base,LuGe_relaxed.cif,-0.00084433705,-9.459624005897004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuGe_relaxed.cif,-0.81813216,LuGe,6.0,1.0
MatterGen-mp20-base,Mn2FeNi5P_relaxed.cif,-0.0008820221,-1.5757545694561212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2FeNi5P_relaxed.cif,-0.25043023,Mn2FeNi5P,10.88888888888889,1.5947444549341472
MatterGen-mp20-base,MgNb2O7_relaxed.cif,0.9991627,-0.927872658779228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNb2O7_relaxed.cif,-2.6318176,MgNb2O7,2.4,1.2
MatterGen-mp20-base,LiSi3N4_relaxed.cif,0.9983065,-0.7188128019504024,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSi3N4_relaxed.cif,-1.2516323,LiSi3N4,3.25,0.82915619758885
MatterGen-mp20-base,Lu2ScP2N7_relaxed.cif,1.0007787,-0.1596297400833084,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2ScP2N7_relaxed.cif,-1.1750369,Lu2ScP2N7,2.75,2.0052015692526606
MatterGen-mp20-base,Mg4AlZn_relaxed.cif,-0.0004465282,-0.0065968495650586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4AlZn_relaxed.cif,-0.058832422,Mg4AlZn,7.5,1.2583057392117916
MatterGen-mp20-base,Lu3Al2Pd7_relaxed.cif,-2.6263297e-06,-0.4724184377079219,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Al2Pd7_relaxed.cif,-0.98046005,Lu3Al2Pd7,6.583333333333333,2.2897719440056807
MatterGen-mp20-base,MnAgP6_relaxed.cif,0.0018143207,-4.8231155107976855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnAgP6_relaxed.cif,-0.19859162,MnAgP6,3.5,1.118033988749895
MatterGen-mp20-base,LuNi8Ge3_relaxed.cif,-0.0002642125,-0.0364010209246789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuNi8Ge3_relaxed.cif,-0.39624012,LuNi8Ge3,8.0,2.1213203435596424
MatterGen-mp20-base,Mg4AlIn_relaxed.cif,0.0008087754,-1.5581235499731674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4AlIn_relaxed.cif,-0.028502628,Mg4AlIn,12.0,0.0
MatterGen-mp20-base,LiMnGaRhF8_relaxed.cif,1.0016662,-1.2842428557093018e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnGaRhF8_relaxed.cif,-2.639436,LiMnGaRhF8,3.3333333333333335,1.7480147469502527
MatterGen-mp20-base,LiCu3GeS3_relaxed.cif,0.0037924722,-0.3592897028166225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCu3GeS3_relaxed.cif,-0.61552906,LiCu3GeS3,3.75,1.1989578808281798
MatterGen-mp20-base,LiTmPdPb_relaxed.cif,-0.00019107014,7.596711250290722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTmPdPb_relaxed.cif,-0.61995864,LiTmPdPb,8.0,0.0
MatterGen-mp20-base,MgCr3(InS4)2_relaxed.cif,0.935266,-1.2878831274648486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCr3(InS4)2_relaxed.cif,-1.0911856,MgCr3(InS4)2,4.714285714285714,1.1605769149479943
MatterGen-mp20-base,LiLa3_relaxed.cif,-0.0008814521,-0.0483359422182971,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa3_relaxed.cif,0.13434547,LiLa3,12.0,0.0
MatterGen-mp20-base,Mn4Ni3P2_relaxed.cif,-0.0015463717,-2.0639512310131183,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4Ni3P2_relaxed.cif,-0.3586676,Mn4Ni3P2,7.444444444444445,4.763544691161337
MatterGen-mp20-base,MgMn3O6_relaxed.cif,0.00077341124,-2.3927537526433382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgMn3O6_relaxed.cif,-2.1421893,MgMn3O6,4.4,1.0198039027185568
MatterGen-mp20-base,Mn(CdTe2)2_relaxed.cif,0.9973048,4.3739719053762326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn(CdTe2)2_relaxed.cif,-0.26294708,Mn(CdTe2)2,4.0,0.9258200997725514
MatterGen-mp20-base,Mn3Pt_relaxed.cif,-0.0027058236,-2.518546519461496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Pt_relaxed.cif,-0.12760818,Mn3Pt,12.0,0.0
MatterGen-mp20-base,MnBe3_relaxed.cif,-0.0038294941,-2.952311712052643e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnBe3_relaxed.cif,-0.1897016,MnBe3,12.0,0.0
MatterGen-mp20-base,LiYb2_relaxed.cif,-0.002548933,-1.1312023035893628e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYb2_relaxed.cif,0.022775754,LiYb2,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,Mn7O8F5_relaxed.cif,1.0009115,-0.0886498996000108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn7O8F5_relaxed.cif,-2.207096,Mn7O8F5,2.95,0.864580823289529
MatterGen-mp20-base,Lu3Cd_relaxed.cif,-0.00035759434,-0.5158078014609708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Cd_relaxed.cif,-0.08649482,Lu3Cd,12.0,0.0
MatterGen-mp20-base,LiGa2_relaxed.cif,-0.0032893866,-0.2157528899189796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGa2_relaxed.cif,-0.27481368,LiGa2,12.0,0.0
MatterGen-mp20-base,LuFe10Mo3_relaxed.cif,-0.001099281,-0.0497761971929231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuFe10Mo3_relaxed.cif,-0.015718207,LuFe10Mo3,7.285714285714286,0.7953949089757173
MatterGen-mp20-base,MgSiPSe_relaxed.cif,1.0000865,-1.937997661813824,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSiPSe_relaxed.cif,-0.51386833,MgSiPSe,3.75,0.4330127018922193
MatterGen-mp20-base,Mg2ScV3(B2Ir5)2_relaxed.cif,-0.00014564395,-0.0337789155535871,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2ScV3(B2Ir5)2_relaxed.cif,-0.5612823,Mg2ScV3(B2Ir5)2,5.0,3.0
MatterGen-mp20-base,MnC_relaxed.cif,-0.0008065328,-2.2021402965475458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnC_relaxed.cif,0.5574763,MnC,6.0,0.0
MatterGen-mp20-base,LiPrPd2_relaxed.cif,-0.0016004927,-3.0994314824379495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPrPd2_relaxed.cif,-0.7115711,LiPrPd2,6.5,0.8660254037844386
MatterGen-mp20-base,Mg3AlZn2_relaxed.cif,-0.0009832084,-0.0382032322859367,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3AlZn2_relaxed.cif,-0.117493704,Mg3AlZn2,7.333333333333333,1.699673171197595
MatterGen-mp20-base,MgZr2Cd_relaxed.cif,-0.00026912615,-1.0288632870167673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgZr2Cd_relaxed.cif,-0.066564575,MgZr2Cd,12.0,0.0
MatterGen-mp20-base,MgCdCu2_relaxed.cif,-0.0016851313,-0.4125506746479903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCdCu2_relaxed.cif,-0.08395469,MgCdCu2,8.0,0.0
MatterGen-mp20-base,MnAlV2_relaxed.cif,-0.0008633025,-0.1200168352521191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnAlV2_relaxed.cif,-0.2388375,MnAlV2,6.5,1.5
MatterGen-mp20-base,LiV3Pb3O11_relaxed.cif,1.0003291,-0.6016311611545735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV3Pb3O11_relaxed.cif,-2.1151795,LiV3Pb3O11,1.7222222222222223,0.8695819912499182
MatterGen-mp20-base,LiBeGe_relaxed.cif,-0.0011050925,-1.7649662552523876e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiBeGe_relaxed.cif,-0.19897813,LiBeGe,7.0,2.160246899469287
MatterGen-mp20-base,Mn2Ge_relaxed.cif,-0.0019328073,-1.5800709818340958e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Ge_relaxed.cif,-0.108882144,Mn2Ge,8.277777777777779,0.6502611061510902
MatterGen-mp20-base,LuGe3Ru_relaxed.cif,-0.0005059391,-0.2421594204300122,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuGe3Ru_relaxed.cif,-0.5266695,LuGe3Ru,3.8,2.9257477676655586
MatterGen-mp20-base,LiCa(FeO3)2_relaxed.cif,0.9970528,-0.267115697020197,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCa(FeO3)2_relaxed.cif,-1.8773291,LiCa(FeO3)2,3.0,1.4832396974191326
MatterGen-mp20-base,MgNbAu5_relaxed.cif,0.0025225468,-0.1693139774164368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNbAu5_relaxed.cif,-0.2601813,MgNbAu5,8.285714285714286,1.5779087167410373
MatterGen-mp20-base,MgBPN4_relaxed.cif,1.0007671,-0.2599469246131901,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgBPN4_relaxed.cif,-0.9041805,MgBPN4,2.357142857142857,1.2309777099724346
MatterGen-mp20-base,LiV4O9_relaxed.cif,0.9992541,-0.6571876203786465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV4O9_relaxed.cif,-2.4082816,LiV4O9,2.5,0.9063269671749657
MatterGen-mp20-base,Mn3Ga2_relaxed.cif,-0.002168253,-2.249519749578246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Ga2_relaxed.cif,-0.10063006,Mn3Ga2,7.4,3.3823069050575527
MatterGen-mp20-base,Lu2NbVO10_relaxed.cif,0.999032,-0.135847463158736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2NbVO10_relaxed.cif,-2.6311162,Lu2NbVO10,2.2142857142857144,1.7799908277681586
MatterGen-mp20-base,Mn2AlOs_relaxed.cif,-0.0020622574,-1.0222806495047593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2AlOs_relaxed.cif,-0.22903848,Mn2AlOs,12.0,0.0
MatterGen-mp20-base,Mn5VB4Ir5_relaxed.cif,-0.0013613328,-1.66273759222064e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5VB4Ir5_relaxed.cif,-0.3631524,Mn5VB4Ir5,3.7333333333333334,1.7688665548562132
MatterGen-mp20-base,Mn2CuGe2_relaxed.cif,-0.0011947677,-1.1538286006422451,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2CuGe2_relaxed.cif,-0.023467034,Mn2CuGe2,6.4,1.3564659966250536
MatterGen-mp20-base,Lu2Al7Ni_relaxed.cif,0.00017497316,-0.1967479613073147,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Al7Ni_relaxed.cif,-0.44370565,Lu2Al7Ni,8.2,3.8418745424597094
MatterGen-mp20-base,LiFe3(AsO4)2_relaxed.cif,0.9996116,-0.5207251483773118,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe3(AsO4)2_relaxed.cif,-1.7955883,LiFe3(AsO4)2,2.7142857142857144,1.4846149779161806
MatterGen-mp20-base,LiH_relaxed.cif,0.99822915,-3.404265535743165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiH_relaxed.cif,-0.2486507,LiH,6.0,0.0
MatterGen-mp20-base,LiW3O8_relaxed.cif,0.99795043,-0.3196081961376282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiW3O8_relaxed.cif,-2.0857923,LiW3O8,2.75,1.2332207155790618
MatterGen-mp20-base,Lu8Pt3_relaxed.cif,-0.00026234612,-0.0529825835621767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu8Pt3_relaxed.cif,-0.85507715,Lu8Pt3,3.8181818181818183,2.0810042076835633
MatterGen-mp20-base,LiFe(HO)3_relaxed.cif,0.99937546,-0.7420585475983829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe(HO)3_relaxed.cif,-1.6260679,LiFe(HO)3,2.0,1.8027756377319946
MatterGen-mp20-base,Mn2OF5_relaxed.cif,0.999406,-0.0840233224179899,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2OF5_relaxed.cif,-2.3936474,Mn2OF5,2.1875,1.1301963325015703
MatterGen-mp20-base,LiSm2Tl_relaxed.cif,-0.0009424947,3.5763503953024766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSm2Tl_relaxed.cif,-0.16280101,LiSm2Tl,8.0,0.0
MatterGen-mp20-base,MgHCS3O14_relaxed.cif,0.9993689,-1.0240950876387842,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgHCS3O14_relaxed.cif,-1.871204,MgHCS3O14,1.8,1.4000000000000001
MatterGen-mp20-base,Mn3CoSn2_relaxed.cif,-0.0005996227,-0.1420876703101212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3CoSn2_relaxed.cif,0.11615074,Mn3CoSn2,8.5,4.031128874149275
MatterGen-mp20-base,Mg4Si5Ni3_relaxed.cif,0.00043895096,-0.0583124766287858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4Si5Ni3_relaxed.cif,-0.34091568,Mg4Si5Ni3,5.166666666666667,1.7240134054647667
MatterGen-mp20-base,Mg5N4_relaxed.cif,1.001086,-0.0405849226306307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5N4_relaxed.cif,-0.8663119,Mg5N4,4.444444444444445,0.6849348892187752
MatterGen-mp20-base,LuScCoCu_relaxed.cif,-0.0012230352,-1.0817918482272077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuScCoCu_relaxed.cif,-0.25811788,LuScCoCu,8.0,0.0
MatterGen-mp20-base,LiDyIr2_relaxed.cif,-0.0011371411,-1.072013823031161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiDyIr2_relaxed.cif,-0.38946056,LiDyIr2,8.0,0.0
MatterGen-mp20-base,LiLaAg2_relaxed.cif,-0.0013930947,-4.4414220236238767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLaAg2_relaxed.cif,-0.3041248,LiLaAg2,6.5,0.8660254037844386
MatterGen-mp20-base,Mg3Sc5_relaxed.cif,-0.00089365616,-0.0042288674025019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Sc5_relaxed.cif,0.06310305,Mg3Sc5,12.0,0.0
MatterGen-mp20-base,LiCa2V2O7_relaxed.cif,0.99750555,-0.9838499758005704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCa2V2O7_relaxed.cif,-2.8537068,LiCa2V2O7,2.3333333333333335,1.4907119849998598
MatterGen-mp20-base,LuGa3_relaxed.cif,-0.0009053908,-9.626284417037493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuGa3_relaxed.cif,-0.48584804,LuGa3,12.0,0.0
MatterGen-mp20-base,Mn3Ni5N_relaxed.cif,-0.0007366277,-0.0930215195276404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Ni5N_relaxed.cif,-0.16763784,Mn3Ni5N,6.666666666666667,4.966554808583781
MatterGen-mp20-base,Lu2(CoC)3_relaxed.cif,-0.00043322518,-0.238391815423253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2(CoC)3_relaxed.cif,-0.31032756,Lu2(CoC)3,3.375,2.595067436503337
MatterGen-mp20-base,LiTmPd2_relaxed.cif,-0.0011257418,-0.5463591409939536,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTmPd2_relaxed.cif,-0.7793791,LiTmPd2,8.0,0.0
MatterGen-mp20-base,Lu2Mn3NiO9_relaxed.cif,0.00067987293,-1.6829859806849885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Mn3NiO9_relaxed.cif,-2.4842365,Lu2Mn3NiO9,3.3333333333333335,1.577621275493231
MatterGen-mp20-base,LuSnPt2_relaxed.cif,6.683543e-05,-0.7703945177094733,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuSnPt2_relaxed.cif,-0.9673252,LuSnPt2,8.0,0.0
MatterGen-mp20-base,LiMn4P2O13_relaxed.cif,0.9964248,-1.181283669007785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn4P2O13_relaxed.cif,-2.1255596,LiMn4P2O13,2.55,1.4654350889752845
MatterGen-mp20-base,Mn7H(O5F)2_relaxed.cif,0.0012369379,-0.0395754119134396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn7H(O5F)2_relaxed.cif,-2.0002754,Mn7H(O5F)2,3.35,1.194780314534852
MatterGen-mp20-base,LiCr3In2(TeO6)2_relaxed.cif,0.9980427,-0.116239666720054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCr3In2(TeO6)2_relaxed.cif,-1.9422272,LiCr3In2(TeO6)2,3.7,1.3453624047073711
MatterGen-mp20-base,LuMn3S8_relaxed.cif,-0.0002512969,-1.765467089653719e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuMn3S8_relaxed.cif,-1.1526033,LuMn3S8,3.3333333333333335,1.7480147469502525
MatterGen-mp20-base,Mg5Ti_relaxed.cif,-0.00091600046,-1.2168841042328084e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5Ti_relaxed.cif,0.105948836,Mg5Ti,12.0,0.0
MatterGen-mp20-base,LiNdNi3O8_relaxed.cif,0.99881685,-2.4026637113910937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNdNi3O8_relaxed.cif,-1.4353685,LiNdNi3O8,4.153846153846154,1.4595127662315595
MatterGen-mp20-base,Mn(ZnFe)2_relaxed.cif,-0.0022063665,-1.2076854459992678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn(ZnFe)2_relaxed.cif,-0.03313808,Mn(ZnFe)2,10.4,1.9595917942265424
MatterGen-mp20-base,Mg3ZnS5_relaxed.cif,0.9978864,-0.0540595953113079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3ZnS5_relaxed.cif,-1.4373302,Mg3ZnS5,5.111111111111111,0.8748897637790901
MatterGen-mp20-base,LiY2O3_relaxed.cif,-0.0006053895,-1.5554132406510265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiY2O3_relaxed.cif,-3.2700512,LiY2O3,6.0,0.0
MatterGen-mp20-base,MnCr(CoSe2)2_relaxed.cif,-0.0016905628,-0.0321987343330968,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCr(CoSe2)2_relaxed.cif,-0.29095817,MnCr(CoSe2)2,5.5,0.8660254037844386
MatterGen-mp20-base,LiTmF4_relaxed.cif,0.9991896,-0.3837365665977246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTmF4_relaxed.cif,-4.0575624,LiTmF4,2.6666666666666665,2.6246692913372702
MatterGen-mp20-base,Mn3AlCr3_relaxed.cif,-0.0002062954,-1.3284866193792897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3AlCr3_relaxed.cif,-0.054940462,Mn3AlCr3,6.285714285714286,4.772369453854305
MatterGen-mp20-base,MgAg2Pd_relaxed.cif,-0.000919804,-1.329394441957199e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAg2Pd_relaxed.cif,-0.322358,MgAg2Pd,12.0,0.0
MatterGen-mp20-base,Mn5Ni2P6Pd7_relaxed.cif,-0.00077617913,-0.3545737832543336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5Ni2P6Pd7_relaxed.cif,-0.44594747,Mn5Ni2P6Pd7,4.0,1.9493588689617927
MatterGen-mp20-base,LiNdBi2_relaxed.cif,-0.00076374784,-6.202311289884081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNdBi2_relaxed.cif,-0.68983734,LiNdBi2,7.0,3.3166247903554
MatterGen-mp20-base,LiEu2Pt_relaxed.cif,-0.0013631098,-5.351706684061969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiEu2Pt_relaxed.cif,-0.58123946,LiEu2Pt,8.0,0.0
MatterGen-mp20-base,LiMg2TiH3O5_relaxed.cif,0.9994178,-2.940548385298502,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMg2TiH3O5_relaxed.cif,-2.3526845,LiMg2TiH3O5,2.3333333333333335,1.6499158227686108
MatterGen-mp20-base,LiMn(CoO3)2_relaxed.cif,1.0059111,-1.9897217659467e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn(CoO3)2_relaxed.cif,-1.5493988,LiMn(CoO3)2,3.7,1.1874342087037917
MatterGen-mp20-base,LiHfIr2_relaxed.cif,-0.0014696345,-1.2804461627148845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHfIr2_relaxed.cif,-0.7037344,LiHfIr2,8.0,0.0
MatterGen-mp20-base,LuFe3_relaxed.cif,-0.0011382513,6.849042946983956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuFe3_relaxed.cif,-0.10705234,LuFe3,9.25,4.602988159880492
MatterGen-mp20-base,LiDyPd2_relaxed.cif,-0.001285173,-0.8756679599500775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiDyPd2_relaxed.cif,-0.74532056,LiDyPd2,8.0,0.0
MatterGen-mp20-base,LiOs2(O2F)2_relaxed.cif,0.0005279593,-0.3489121682325715,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiOs2(O2F)2_relaxed.cif,-1.780511,LiOs2(O2F)2,3.2222222222222223,1.547598697464902
MatterGen-mp20-base,LiMnRh2_relaxed.cif,-0.0008315928,-1.100563035022895e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnRh2_relaxed.cif,-0.2372056,LiMnRh2,8.0,0.0
MatterGen-mp20-base,MgCo3O8_relaxed.cif,0.99485993,-0.1156786725794806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCo3O8_relaxed.cif,-1.3083799,MgCo3O8,4.0,1.4142135623730951
MatterGen-mp20-base,MgTe2Mo2WSe6_relaxed.cif,-0.00018173829,-3.419575617290747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTe2Mo2WSe6_relaxed.cif,-0.8365326,MgTe2Mo2WSe6,3.5,1.4433756729740645
MatterGen-mp20-base,MgAlF6_relaxed.cif,1.0031673,-2.192597671881438e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAlF6_relaxed.cif,-3.6188533,MgAlF6,2.5,2.0615528128088303
MatterGen-mp20-base,Mn5BiO11F_relaxed.cif,-0.00151309,-1.909786125849185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5BiO11F_relaxed.cif,-1.722504,Mn5BiO11F,3.2222222222222223,1.4740554623801778
MatterGen-mp20-base,LiH4O3_relaxed.cif,1.000296,-4.029371726416121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiH4O3_relaxed.cif,-1.5260924,LiH4O3,1.625,1.3169567191065923
MatterGen-mp20-base,Lu5Bi7_relaxed.cif,-0.0012796968,-4.1261573320781815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu5Bi7_relaxed.cif,-0.53251994,Lu5Bi7,6.666666666666667,1.49071198499986
MatterGen-mp20-base,LuZnRh2_relaxed.cif,-0.0019009337,-8.59416528867419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuZnRh2_relaxed.cif,-0.7842256,LuZnRh2,8.0,0.0
MatterGen-mp20-base,LiPrTlZn_relaxed.cif,-0.002130732,-5.475166790448448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPrTlZn_relaxed.cif,-0.30890638,LiPrTlZn,8.0,0.0
MatterGen-mp20-base,LiMn(NbS3)2_relaxed.cif,0.0021090358,-0.4905770409394003,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn(NbS3)2_relaxed.cif,-1.2825569,LiMn(NbS3)2,3.6,1.0198039027185568
MatterGen-mp20-base,MgGaHgO4_relaxed.cif,0.9981948,-3.085282110687056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgGaHgO4_relaxed.cif,-1.7766953,MgGaHgO4,3.7142857142857144,1.2777531299998797
MatterGen-mp20-base,Mn2Sn2OF7_relaxed.cif,0.9965389,-7.408882080467532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Sn2OF7_relaxed.cif,-2.64798,Mn2Sn2OF7,3.1666666666666665,1.1426091000668408
MatterGen-mp20-base,LiCd2Hg_relaxed.cif,-0.0024336204,-1.271562996504187,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCd2Hg_relaxed.cif,-0.1836551,LiCd2Hg,8.0,0.0
MatterGen-mp20-base,LiHg2Pd5_relaxed.cif,-0.0006539449,-6.900436381962756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHg2Pd5_relaxed.cif,-0.23744054,LiHg2Pd5,12.0,0.0
MatterGen-mp20-base,LiCu5O7F_relaxed.cif,-0.0018463619,-1.1227917962767109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCu5O7F_relaxed.cif,-1.1465663,LiCu5O7F,3.7142857142857144,1.0301575072754254
MatterGen-mp20-base,Mg2(InGa)3_relaxed.cif,-0.0012650304,-0.352488172807202,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2(InGa)3_relaxed.cif,-0.07531627,Mg2(InGa)3,12.0,0.0
MatterGen-mp20-base,LiFe3CuSiAsSeO12_relaxed.cif,0.9991181,-0.1318391538984695,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe3CuSiAsSeO12_relaxed.cif,-1.844866,LiFe3CuSiAsSeO12,2.4,1.5297058540778357
MatterGen-mp20-base,LiSi4PO10_relaxed.cif,1.0001234,-1.6967680872651032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSi4PO10_relaxed.cif,-2.913394,LiSi4PO10,2.4375,0.998044963916957
MatterGen-mp20-base,Lu3Ag5Se4_relaxed.cif,0.0005795136,-0.063634764083939,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Ag5Se4_relaxed.cif,-1.1745297,Lu3Ag5Se4,5.75,1.6393596310755
MatterGen-mp20-base,MnBe12_relaxed.cif,-0.0032970458,-3.296783194373489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnBe12_relaxed.cif,-0.04361236,MnBe12,7.846153846153846,0.94837138507215
MatterGen-mp20-base,LiTlInAg_relaxed.cif,-0.0022434592,-1.4083177062234422,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTlInAg_relaxed.cif,-0.13035719,LiTlInAg,8.0,0.0
MatterGen-mp20-base,LiNd8Ge7_relaxed.cif,-0.000420779,-0.0172209034972982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNd8Ge7_relaxed.cif,-0.7980287,LiNd8Ge7,3.75,1.8874586088176875
MatterGen-mp20-base,LiCaRe2SbO10_relaxed.cif,0.9993818,-0.6248213133078319,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCaRe2SbO10_relaxed.cif,-2.3766196,LiCaRe2SbO10,1.9333333333333333,1.4817407180595248
MatterGen-mp20-base,Mn4Sn3F_relaxed.cif,0.00036102906,-1.5805485266327135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4Sn3F_relaxed.cif,-0.15122142,Mn4Sn3F,3.375,1.7275343701356567
MatterGen-mp20-base,LiCrCu3(NiO4)2_relaxed.cif,-0.00013533607,6.533949678154818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCrCu3(NiO4)2_relaxed.cif,-1.3156308,LiCrCu3(NiO4)2,4.533333333333333,1.203698005684519
MatterGen-mp20-base,Mn2P_relaxed.cif,-0.0020374656,-2.006589260665818e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2P_relaxed.cif,-0.49334165,Mn2P,5.0,1.4142135623730951
MatterGen-mp20-base,Mn7NbV3Cr_relaxed.cif,-0.00081945956,-9.067477373724245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn7NbV3Cr_relaxed.cif,-0.12679735,Mn7NbV3Cr,8.0,0.0
MatterGen-mp20-base,LiVCuNiO4_relaxed.cif,0.99941254,-1.792079638755942e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiVCuNiO4_relaxed.cif,-1.76988,LiVCuNiO4,3.375,1.653594569415369
MatterGen-mp20-base,Lu3MoC4_relaxed.cif,-0.000551071,-1.3175354572152218,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3MoC4_relaxed.cif,-0.32895535,Lu3MoC4,4.25,2.0463381929681126
MatterGen-mp20-base,Mn8Al3Fe_relaxed.cif,-0.0018214881,-1.941182547802869e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn8Al3Fe_relaxed.cif,-0.17018537,Mn8Al3Fe,8.0,0.0
MatterGen-mp20-base,LiP3O8_relaxed.cif,1.0010071,-1.1533554577961889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiP3O8_relaxed.cif,-2.5995905,LiP3O8,1.9166666666666667,1.0374916331657276
MatterGen-mp20-base,LuFe3C2_relaxed.cif,0.00020453334,-0.6846077092170747,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuFe3C2_relaxed.cif,-0.16281927,LuFe3C2,3.3333333333333335,0.74535599249993
MatterGen-mp20-base,LiMn2(OF2)2_relaxed.cif,0.99712634,-0.8906170497914953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn2(OF2)2_relaxed.cif,-2.4679294,LiMn2(OF2)2,3.3333333333333335,1.4142135623730951
MatterGen-mp20-base,LiTmGaPd_relaxed.cif,-0.00155586,-1.6567968414785992,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTmGaPd_relaxed.cif,-0.57182366,LiTmGaPd,8.0,0.0
MatterGen-mp20-base,MgAlCuO4_relaxed.cif,1.0003723,-4.257382945785888e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAlCuO4_relaxed.cif,-2.3303688,MgAlCuO4,3.142857142857143,1.4568627181693672
MatterGen-mp20-base,Mg(BO2)3_relaxed.cif,1.0012589,-0.1728269227781646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg(BO2)3_relaxed.cif,-2.7398763,Mg(BO2)3,2.4,1.019803902718557
MatterGen-mp20-base,Lu6B7Ru5_relaxed.cif,-0.0013873912,-2.9741096775041207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu6B7Ru5_relaxed.cif,-0.5415587,Lu6B7Ru5,3.7222222222222223,2.1552405268078694
MatterGen-mp20-base,MgAlSn2_relaxed.cif,0.00019808114,-7.870772396936636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAlSn2_relaxed.cif,-0.002952844,MgAlSn2,12.0,0.0
MatterGen-mp20-base,MgInAu2_relaxed.cif,0.0005086474,-0.2950855285506432,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgInAu2_relaxed.cif,-0.422809,MgInAu2,8.0,0.0
MatterGen-mp20-base,Lu2Ru_relaxed.cif,-0.0006743148,-0.0260814896730548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Ru_relaxed.cif,-0.37582833,Lu2Ru,4.25,2.3139072294858036
MatterGen-mp20-base,Lu3CuGe2_relaxed.cif,-0.00075414404,-0.0291294382824227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3CuGe2_relaxed.cif,-0.7305032,Lu3CuGe2,5.166666666666667,2.4094720491334933
MatterGen-mp20-base,Mg4Au5_relaxed.cif,0.0007062368,-4.15998252224871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4Au5_relaxed.cif,-0.54988575,Mg4Au5,10.333333333333334,1.0540925533894598
MatterGen-mp20-base,LiLa6OsO12_relaxed.cif,1.0000542,-0.1693475680795868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa6OsO12_relaxed.cif,-3.3153908,LiLa6OsO12,3.35,1.7965244223221684
MatterGen-mp20-base,Mg4ZnCo(HO2)4_relaxed.cif,0.99904,-1.0060356729941973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4ZnCo(HO2)4_relaxed.cif,-2.136717,Mg4ZnCo(HO2)4,2.2222222222222223,1.8425693279752222
MatterGen-mp20-base,LiPt2N_relaxed.cif,-0.0023448542,-0.0811493434807489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPt2N_relaxed.cif,-0.27693635,LiPt2N,3.0,1.8708286933869707
MatterGen-mp20-base,LiSc2Ni_relaxed.cif,-0.0010059215,-9.979376210086714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSc2Ni_relaxed.cif,-0.2364667,LiSc2Ni,8.0,0.0
MatterGen-mp20-base,LiInRh2_relaxed.cif,-0.0015903488,-5.553206249979328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiInRh2_relaxed.cif,-0.389642,LiInRh2,8.0,0.0
MatterGen-mp20-base,Lu3Ni_relaxed.cif,-0.00075595453,-1.3225379511362612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Ni_relaxed.cif,-0.26748407,Lu3Ni,2.5,1.5
MatterGen-mp20-base,LiMnP3O11_relaxed.cif,0.998549,-0.2320905272032321,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnP3O11_relaxed.cif,-2.2493012,LiMnP3O11,2.125,1.5360257159305635
MatterGen-mp20-base,MgNi5O8_relaxed.cif,0.99873435,-2.657475579238792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNi5O8_relaxed.cif,-1.1270096,MgNi5O8,3.857142857142857,2.099562636671296
MatterGen-mp20-base,LiZrScGa_relaxed.cif,-0.0016642697,-2.07121218174306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZrScGa_relaxed.cif,-0.1360935,LiZrScGa,8.0,0.0
MatterGen-mp20-base,MgCd2In_relaxed.cif,-0.0009576194,-0.0175384454378087,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCd2In_relaxed.cif,-0.035422698,MgCd2In,12.0,0.0
MatterGen-mp20-base,Mg3TlCd2_relaxed.cif,-0.0011725426,-0.6384426238918973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3TlCd2_relaxed.cif,-0.035999715,Mg3TlCd2,8.0,0.0
MatterGen-mp20-base,LiDy4O8_relaxed.cif,0.0018680431,-0.0227078723144363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiDy4O8_relaxed.cif,-3.209226,LiDy4O8,3.0,2.385855756810896
MatterGen-mp20-base,Mn4NiB6_relaxed.cif,-0.0013363324,-3.3989233234467826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4NiB6_relaxed.cif,-0.42302763,Mn4NiB6,5.181818181818182,2.8225772175018222
MatterGen-mp20-base,MgSnIrPd_relaxed.cif,4.5709312e-05,-1.0564261984084797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSnIrPd_relaxed.cif,-0.52132964,MgSnIrPd,8.0,0.0
MatterGen-mp20-base,LiLu2Hg_relaxed.cif,-0.0011166707,-0.3065404050487303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLu2Hg_relaxed.cif,-0.2276069,LiLu2Hg,8.0,0.0
MatterGen-mp20-base,Mn7Pt_relaxed.cif,-0.002574753,2.6022879070327063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn7Pt_relaxed.cif,-0.06068085,Mn7Pt,10.5,0.8660254037844386
MatterGen-mp20-base,LuFe4Ge3_relaxed.cif,-0.00076818094,-0.4658138411563303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuFe4Ge3_relaxed.cif,-0.22381973,LuFe4Ge3,6.5,1.0606601717798212
MatterGen-mp20-base,LiNiSnO5_relaxed.cif,0.9991226,-0.0336590743244622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNiSnO5_relaxed.cif,-1.4418808,LiNiSnO5,3.25,1.75
MatterGen-mp20-base,Lu3CuH5I3_relaxed.cif,0.0009294227,-3.1878742112614504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3CuH5I3_relaxed.cif,-0.9792787,Lu3CuH5I3,3.6666666666666665,2.1343747458109497
MatterGen-mp20-base,LiSnAu2_relaxed.cif,0.00059395656,-0.142135623954285,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSnAu2_relaxed.cif,-0.39803982,LiSnAu2,12.0,0.0
MatterGen-mp20-base,LiCr2O4_relaxed.cif,0.9968697,-3.1449491336140896,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCr2O4_relaxed.cif,-2.1848404,LiCr2O4,4.857142857142857,1.2453996981544782
MatterGen-mp20-base,LiAsIrPb_relaxed.cif,-0.00037866086,-1.8639447691072453,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiAsIrPb_relaxed.cif,-0.09334116,LiAsIrPb,5.5,2.598076211353316
MatterGen-mp20-base,MgTiMn2Fe3O11_relaxed.cif,0.9984114,-0.9914176336585532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTiMn2Fe3O11_relaxed.cif,-2.2309325,MgTiMn2Fe3O11,3.5555555555555554,1.0122703976826999
MatterGen-mp20-base,MgAgPdAu_relaxed.cif,-2.2917986e-05,-6.066507361786966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAgPdAu_relaxed.cif,-0.4463287,MgAgPdAu,12.0,0.0
MatterGen-mp20-base,LiScHg2_relaxed.cif,-0.0022092015,-1.1866392603534981e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiScHg2_relaxed.cif,-0.43127474,LiScHg2,8.0,0.0
MatterGen-mp20-base,Mn3O4F_relaxed.cif,-0.0020099431,-0.2348559030739787,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3O4F_relaxed.cif,-2.0782359,Mn3O4F,3.4375,1.1162856937182344
MatterGen-mp20-base,Mn9O11_relaxed.cif,-0.0021208525,-9.12250690438094,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn9O11_relaxed.cif,-1.9425987,Mn9O11,4.2,0.6
MatterGen-mp20-base,LiCu2Sn2O7_relaxed.cif,0.009887442,-0.0718644619903647,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCu2Sn2O7_relaxed.cif,-1.6588707,LiCu2Sn2O7,3.75,1.1636866703140785
MatterGen-mp20-base,MgSnI4_relaxed.cif,0.9997411,-0.0205843139983625,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSnI4_relaxed.cif,-0.807513,MgSnI4,4.0,1.4142135623730951
MatterGen-mp20-base,LiSmPb2_relaxed.cif,-0.0018974133,-4.287114815836316,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSmPb2_relaxed.cif,-0.44455352,LiSmPb2,8.0,0.0
MatterGen-mp20-base,LiPr2Os_relaxed.cif,-0.00250078,-1.2045352765923458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPr2Os_relaxed.cif,-0.01719886,LiPr2Os,8.0,0.0
MatterGen-mp20-base,Mn12InFe_relaxed.cif,-0.0026085302,-0.0580039275617397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn12InFe_relaxed.cif,0.01182428,Mn12InFe,5.714285714285714,2.3733211036908783
MatterGen-mp20-base,LiCa3TaTiWO11_relaxed.cif,0.9984342,-1.737495872800232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCa3TaTiWO11_relaxed.cif,-3.1431847,LiCa3TaTiWO11,2.7777777777777777,1.7497795275581802
MatterGen-mp20-base,Mg2AgSn_relaxed.cif,-6.948784e-05,-1.4014826955135065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2AgSn_relaxed.cif,-0.16114332,Mg2AgSn,8.0,0.0
MatterGen-mp20-base,Mg3Sc2Ga5_relaxed.cif,-0.0012490451,-0.6974888741032206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Sc2Ga5_relaxed.cif,-0.3843546,Mg3Sc2Ga5,5.1,2.5865034312755126
MatterGen-mp20-base,LiY2Al3Cu3Si2_relaxed.cif,0.0005383752,-0.9640114477067546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiY2Al3Cu3Si2_relaxed.cif,-0.46452525,LiY2Al3Cu3Si2,5.545454545454546,2.535695578360246
MatterGen-mp20-base,MgAl3Zn_relaxed.cif,0.000839524,-1.11790361544933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAl3Zn_relaxed.cif,-0.027947932,MgAl3Zn,12.0,0.0
MatterGen-mp20-base,Lu4Sc2In3_relaxed.cif,0.00018831342,-4.043641014666314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4Sc2In3_relaxed.cif,-0.31837404,Lu4Sc2In3,8.666666666666666,3.681787005729087
MatterGen-mp20-base,Mn4TeO10_relaxed.cif,0.0018786713,-2.3958275504105155,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4TeO10_relaxed.cif,-1.7359679,Mn4TeO10,4.0,1.4142135623730951
MatterGen-mp20-base,LiEuS2_relaxed.cif,-0.0001138933,-0.3771931264942386,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiEuS2_relaxed.cif,-1.8519589,LiEuS2,6.0,0.0
MatterGen-mp20-base,MgAs_relaxed.cif,-0.0030155517,-6.149302867533478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAs_relaxed.cif,-0.44011194,MgAs,3.6666666666666665,1.9720265943665387
MatterGen-mp20-base,Mn3BO6_relaxed.cif,0.99897325,-0.703881863418103,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3BO6_relaxed.cif,-2.1177175,Mn3BO6,2.9,1.374772708486752
MatterGen-mp20-base,LiGe3(NO2)2_relaxed.cif,0.99917793,-0.2185310344109191,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGe3(NO2)2_relaxed.cif,-1.5054051,LiGe3(NO2)2,3.1,0.8306623862918074
MatterGen-mp20-base,MnBi8Te_relaxed.cif,0.0016099736,-0.7336479945140879,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnBi8Te_relaxed.cif,-0.043070793,MnBi8Te,5.3,1.3453624047073711
MatterGen-mp20-base,LuN_relaxed.cif,0.9987507,5.9319514332444194e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuN_relaxed.cif,-2.0645165,LuN,6.0,0.0
MatterGen-mp20-base,LiSiI4_relaxed.cif,0.99844706,-0.0766681400263843,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSiI4_relaxed.cif,-0.8782003,LiSiI4,2.6666666666666665,0.9428090415820635
MatterGen-mp20-base,LiFeCoSe4_relaxed.cif,-0.0018110722,-0.0748429992935117,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFeCoSe4_relaxed.cif,-0.7660785,LiFeCoSe4,3.2857142857142856,1.749635530559413
MatterGen-mp20-base,MgSnPt_relaxed.cif,-0.0004641898,-5.83239582416298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSnPt_relaxed.cif,-0.70031416,MgSnPt,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,LiCoSi_relaxed.cif,0.0011100769,-1.765684309966533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCoSi_relaxed.cif,-0.4760753,LiCoSi,5.666666666666667,2.357022603955158
MatterGen-mp20-base,LiZnNiO2F3_relaxed.cif,0.99661314,-0.0657318839243466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZnNiO2F3_relaxed.cif,-1.9591558,LiZnNiO2F3,3.1875,1.184205957593526
MatterGen-mp20-base,Mg2Te3_relaxed.cif,1.0007595,-0.2069452189441758,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2Te3_relaxed.cif,-0.72075534,Mg2Te3,4.2,0.7483314773547882
MatterGen-mp20-base,MgCdGaNi_relaxed.cif,-0.0018975325,-2.260934811207996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCdGaNi_relaxed.cif,-0.030511469,MgCdGaNi,8.0,0.0
MatterGen-mp20-base,Mg5TlPd3_relaxed.cif,0.00010346249,-7.581116951290347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5TlPd3_relaxed.cif,-0.45941722,Mg5TlPd3,5.888888888888889,1.4487116456005886
MatterGen-mp20-base,LiMgGa_relaxed.cif,-0.0004048869,-0.4901932231755869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMgGa_relaxed.cif,-0.23790672,LiMgGa,9.0,0.816496580927726
MatterGen-mp20-base,LiZnPd2_relaxed.cif,-0.0007240437,4.3875249263443444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZnPd2_relaxed.cif,-0.58332545,LiZnPd2,8.0,0.0
MatterGen-mp20-base,MgTiZnS4_relaxed.cif,-0.0009482801,-0.8046533429796826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTiZnS4_relaxed.cif,-1.4919513,MgTiZnS4,3.4285714285714284,1.2936264483053452
MatterGen-mp20-base,LuFe3Co2_relaxed.cif,-0.0018293336,-8.912367598489449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuFe3Co2_relaxed.cif,-0.18227586,LuFe3Co2,7.0,1.0
MatterGen-mp20-base,LiGdDyCo_relaxed.cif,-0.00083402917,-5.351207307230538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGdDyCo_relaxed.cif,0.04798527,LiGdDyCo,8.0,0.0
MatterGen-mp20-base,LiVCu2F12_relaxed.cif,1.0016072,-1.4501098829521823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiVCu2F12_relaxed.cif,-2.3233068,LiVCu2F12,1.8125,1.589762167747113
MatterGen-mp20-base,Mn2CrB4Mo3_relaxed.cif,-4.2803586e-05,-1.0234742902422337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2CrB4Mo3_relaxed.cif,-0.41359296,Mn2CrB4Mo3,3.7,2.1702534414210706
MatterGen-mp20-base,LiY2Pd_relaxed.cif,-0.00051924586,-8.879799254140331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiY2Pd_relaxed.cif,-0.45997727,LiY2Pd,8.0,0.0
MatterGen-mp20-base,LiFeNiPt_relaxed.cif,-0.0019305609,-8.655547468127488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFeNiPt_relaxed.cif,-0.1977842,LiFeNiPt,12.0,0.0
MatterGen-mp20-base,LiZn2P3O10_relaxed.cif,0.9994186,-0.99597366242541,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZn2P3O10_relaxed.cif,-2.524905,LiZn2P3O10,2.25,1.3919410907075054
MatterGen-mp20-base,LiBiSbPd_relaxed.cif,-0.00015346706,-1.5495477014601702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiBiSbPd_relaxed.cif,-0.32298392,LiBiSbPd,8.0,0.0
MatterGen-mp20-base,LiHg_relaxed.cif,-0.0022867396,-6.91216372002862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHg_relaxed.cif,-0.34606725,LiHg,8.0,0.0
MatterGen-mp20-base,Mn6Cu3Sn7_relaxed.cif,-4.0590763e-05,-0.4825047558520144,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn6Cu3Sn7_relaxed.cif,0.093423665,Mn6Cu3Sn7,7.0625,2.357667014232502
MatterGen-mp20-base,Mn5GaCuO11_relaxed.cif,0.00039232522,-0.1445332738862574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5GaCuO11_relaxed.cif,-1.7712201,Mn5GaCuO11,3.4444444444444446,1.2570787221094177
MatterGen-mp20-base,LiZn7_relaxed.cif,-0.0018712878,-1.096097815136268e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZn7_relaxed.cif,-0.087679565,LiZn7,12.0,0.0
MatterGen-mp20-base,Mn2CoSiO6_relaxed.cif,1.0007287,-0.1610516324838481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2CoSiO6_relaxed.cif,-2.1613107,Mn2CoSiO6,2.7,1.6155494421403513
MatterGen-mp20-base,Mn12NiP6_relaxed.cif,-0.0017637871,-3.2960868575733744,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn12NiP6_relaxed.cif,-0.5019934,Mn12NiP6,5.631578947368421,1.7535085525218612
MatterGen-mp20-base,Mn9Si4B5_relaxed.cif,-0.0007010326,-0.1241088229537352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn9Si4B5_relaxed.cif,-0.4728968,Mn9Si4B5,2.8333333333333335,1.7716909687891083
MatterGen-mp20-base,LiNb5CoO13_relaxed.cif,1.0005822,-0.2323659842125963,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNb5CoO13_relaxed.cif,-2.8306012,LiNb5CoO13,2.85,1.3518505834595773
MatterGen-mp20-base,Mn2NiGe2_relaxed.cif,-0.0011075884,-1.059376605729816e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2NiGe2_relaxed.cif,-0.15817106,Mn2NiGe2,7.2,1.6
MatterGen-mp20-base,LiTm2Zr_relaxed.cif,-0.0009541027,-1.0505849064367309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTm2Zr_relaxed.cif,0.11750159,LiTm2Zr,12.0,0.0
MatterGen-mp20-base,MgCrB5Ru4Rh_relaxed.cif,-0.0009039119,-2.9757996914818867,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCrB5Ru4Rh_relaxed.cif,-0.3252667,MgCrB5Ru4Rh,4.333333333333333,3.009245014211298
MatterGen-mp20-base,MnCo4_relaxed.cif,-0.0016459897,-3.5707891742932737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCo4_relaxed.cif,-0.010274738,MnCo4,12.0,0.0
MatterGen-mp20-base,LiYWO4_relaxed.cif,0.00012345985,-6.506885154798929,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYWO4_relaxed.cif,-2.4493887,LiYWO4,6.857142857142857,0.9897433186107869
MatterGen-mp20-base,LuGe7Rh3_relaxed.cif,0.00033557415,-0.6251281021740438,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuGe7Rh3_relaxed.cif,-0.5238651,LuGe7Rh3,4.7272727272727275,3.1069104528427385
MatterGen-mp20-base,LiV5(O5F)2_relaxed.cif,0.9995377,-0.1931690630255501,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV5(O5F)2_relaxed.cif,-2.5102623,LiV5(O5F)2,2.611111111111111,1.296957503325417
MatterGen-mp20-base,LiMn4In3SbTe6_relaxed.cif,0.022329628,-0.0544315163622845,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn4In3SbTe6_relaxed.cif,-0.23033565,LiMn4In3SbTe6,4.066666666666666,0.573488351136175
MatterGen-mp20-base,Mg3Cr(GaS3)2_relaxed.cif,1.0037489,-7.816291921507227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Cr(GaS3)2_relaxed.cif,-1.3181436,Mg3Cr(GaS3)2,6.0,0.0
MatterGen-mp20-base,Mg(CdAg)4_relaxed.cif,-0.0016969852,-0.4180290671505705,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg(CdAg)4_relaxed.cif,-0.08038839,Mg(CdAg)4,8.88888888888889,1.3698697784375502
MatterGen-mp20-base,Lu2GaCu3_relaxed.cif,-0.00013710186,-0.0058400581647909,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2GaCu3_relaxed.cif,-0.39180857,Lu2GaCu3,5.666666666666667,2.357022603955158
MatterGen-mp20-base,LiPr2Sn_relaxed.cif,0.00020078942,-1.0485146652299341e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPr2Sn_relaxed.cif,-0.44060016,LiPr2Sn,8.0,0.0
MatterGen-mp20-base,Mg7In_relaxed.cif,0.0005196184,-1.3412870142506397e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg7In_relaxed.cif,-0.05240445,Mg7In,12.0,0.0
MatterGen-mp20-base,Lu2Al3Si_relaxed.cif,0.00047615916,-1.253010014491465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2Al3Si_relaxed.cif,-0.50952864,Lu2Al3Si,6.0,4.242640687119285
MatterGen-mp20-base,LiH4(OF)2_relaxed.cif,0.9993626,-4.310996934939128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiH4(OF)2_relaxed.cif,-1.8793746,LiH4(OF)2,1.5555555555555556,0.6849348892187752
MatterGen-mp20-base,Mg2Cd3_relaxed.cif,-0.0016911402,-0.0198320915988736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2Cd3_relaxed.cif,-0.06931534,Mg2Cd3,12.0,0.0
MatterGen-mp20-base,Mn3Si_relaxed.cif,-0.0023665428,-1.3331704436775505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Si_relaxed.cif,-0.22370142,Mn3Si,12.0,0.0
MatterGen-mp20-base,Mn3Te2Se2S_relaxed.cif,0.0007111579,-1.8364007675113465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Te2Se2S_relaxed.cif,-0.635645,Mn3Te2Se2S,4.0,1.7320508075688772
MatterGen-mp20-base,LiYbErTe3_relaxed.cif,0.99916923,-0.0245511475734175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYbErTe3_relaxed.cif,-1.535886,LiYbErTe3,5.0,1.4142135623730951
MatterGen-mp20-base,Mg2FeBC_relaxed.cif,-0.00052755326,-0.1743494015120592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2FeBC_relaxed.cif,0.1163719,Mg2FeBC,2.8,1.469693845669907
MatterGen-mp20-base,Mg7Al_relaxed.cif,0.00014995784,1.210782642130103e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg7Al_relaxed.cif,-0.0125192255,Mg7Al,12.0,0.0
MatterGen-mp20-base,LiCuPb3F10_relaxed.cif,0.9984106,-0.5599067854382368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCuPb3F10_relaxed.cif,-2.5353572,LiCuPb3F10,2.3333333333333335,1.8135294011647258
MatterGen-mp20-base,LiMg2Ru_relaxed.cif,-0.0006120354,-1.5798055985086334e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMg2Ru_relaxed.cif,-0.05819805,LiMg2Ru,8.0,0.0
MatterGen-mp20-base,Lu3NiAgGe5_relaxed.cif,-0.00061935186,-1.893545844809146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3NiAgGe5_relaxed.cif,-0.6224119,Lu3NiAgGe5,5.3,3.9
MatterGen-mp20-base,Mn3Zn2I7_relaxed.cif,1.0001205,-0.021757795275373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3Zn2I7_relaxed.cif,-0.6540613,Mn3Zn2I7,2.6666666666666665,1.0274023338281628
MatterGen-mp20-base,LiCrOF_relaxed.cif,0.9988903,-1.6968183635702532,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCrOF_relaxed.cif,-2.4838996,LiCrOF,4.5,0.5
MatterGen-mp20-base,LiLuCo(PO5)2_relaxed.cif,0.002949141,-3.881137593108119e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLuCo(PO5)2_relaxed.cif,-2.3894706,LiLuCo(PO5)2,2.0,1.591644851508443
MatterGen-mp20-base,Lu2BPdPt2_relaxed.cif,-0.001370579,-0.4878029609823113,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2BPdPt2_relaxed.cif,-1.0411303,Lu2BPdPt2,4.833333333333333,3.7155828016013253
MatterGen-mp20-base,Mn3GeO8_relaxed.cif,0.0015818626,-0.2084878374959073,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3GeO8_relaxed.cif,-1.77314,Mn3GeO8,3.8333333333333335,1.2801909579781012
MatterGen-mp20-base,Mn2NbIr_relaxed.cif,-0.0012118258,-0.856318446646213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2NbIr_relaxed.cif,-0.2397053,Mn2NbIr,8.0,0.0
MatterGen-mp20-base,MgPb2Au_relaxed.cif,3.839284e-05,-0.5815973029670448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgPb2Au_relaxed.cif,-0.21706194,MgPb2Au,4.5,2.5
MatterGen-mp20-base,LiCr(NiO4)2_relaxed.cif,0.0014231838,-0.0641775312359098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCr(NiO4)2_relaxed.cif,-1.044278,LiCr(NiO4)2,3.5833333333333335,1.5523280008497633
MatterGen-mp20-base,LiMn3VO7_relaxed.cif,0.9994712,-0.0731982791715793,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn3VO7_relaxed.cif,-2.1159825,LiMn3VO7,3.0833333333333335,1.114924013354971
MatterGen-mp20-base,Mn3P2Ir_relaxed.cif,-0.0019308403,-0.1020455607576946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3P2Ir_relaxed.cif,-0.48768514,Mn3P2Ir,5.833333333333333,2.034425935955617
MatterGen-mp20-base,Mg4Sc2Ga3_relaxed.cif,-0.0006745532,-5.050302433302548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4Sc2Ga3_relaxed.cif,-0.34889352,Mg4Sc2Ga3,5.388888888888889,1.7993483045224052
MatterGen-mp20-base,Mg4Co2B5Ir9_relaxed.cif,0.001109451,-0.0467436143994652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4Co2B5Ir9_relaxed.cif,-0.35797507,Mg4Co2B5Ir9,3.35,1.49248115565993
MatterGen-mp20-base,MgZn2Ni3_relaxed.cif,0.0006343052,-1.3172626754495618e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgZn2Ni3_relaxed.cif,-0.22402433,MgZn2Ni3,9.333333333333334,1.4907119849998596
MatterGen-mp20-base,Mn17Si_relaxed.cif,-0.0024766885,-8.558505595869028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn17Si_relaxed.cif,-0.012211397,Mn17Si,12.0,0.0
MatterGen-mp20-base,LiHfOsO2F5_relaxed.cif,1.0002304,-0.3431057048452624,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiHfOsO2F5_relaxed.cif,-2.9668207,LiHfOsO2F5,2.9,1.3
MatterGen-mp20-base,LiMg(TiS2)2_relaxed.cif,0.0031374134,-7.843792392588802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMg(TiS2)2_relaxed.cif,-1.685024,LiMg(TiS2)2,6.0,0.0
MatterGen-mp20-base,MgPd4_relaxed.cif,-0.0010679588,-2.7804847185625774,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgPd4_relaxed.cif,-0.23984066,MgPd4,6.8,1.469693845669907
MatterGen-mp20-base,Mg7Ga_relaxed.cif,-0.000117599964,-1.625026694448452e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg7Ga_relaxed.cif,-0.071218506,Mg7Ga,12.0,0.0
MatterGen-mp20-base,MnB2_relaxed.cif,-0.0015043356,-2.0011345094390425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnB2_relaxed.cif,-0.41932815,MnB2,4.666666666666667,2.357022603955158
MatterGen-mp20-base,Mg3ZnB2O7_relaxed.cif,0.9975705,-0.4789810622427579,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3ZnB2O7_relaxed.cif,-2.8285954,Mg3ZnB2O7,2.6153846153846154,1.2733034890189885
MatterGen-mp20-base,Mg3Mo4N9_relaxed.cif,0.0020706877,-0.215258194673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Mo4N9_relaxed.cif,-0.77826524,Mg3Mo4N9,2.6875,1.2103072956898178
MatterGen-mp20-base,Mn2AlCrFe_relaxed.cif,-0.0013554022,-1.0295148879444582e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2AlCrFe_relaxed.cif,-0.12261473,Mn2AlCrFe,7.8,0.39999999999999997
MatterGen-mp20-base,MnBeO3F_relaxed.cif,0.9991679,-0.2503374966035341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnBeO3F_relaxed.cif,-2.2703276,MnBeO3F,2.8333333333333335,1.7716909687891083
MatterGen-mp20-base,LuMg2Tl_relaxed.cif,0.00043728575,-0.0995390604579216,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuMg2Tl_relaxed.cif,-0.14057675,LuMg2Tl,12.0,0.0
MatterGen-mp20-base,Mg8Sn_relaxed.cif,0.00036603585,-1.3946945125522488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg8Sn_relaxed.cif,-0.051722124,Mg8Sn,7.111111111111111,1.6629588385661962
MatterGen-mp20-base,Mn2ZnCrS4_relaxed.cif,-0.0015634075,-1.1897455085307262e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2ZnCrS4_relaxed.cif,-0.8923341,Mn2ZnCrS4,6.0,0.0
MatterGen-mp20-base,Mn4CoSnGe4_relaxed.cif,-0.0010062456,-5.951727245519425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4CoSnGe4_relaxed.cif,-0.07797259,Mn4CoSnGe4,6.8,1.4696938456699067
MatterGen-mp20-base,LuCo_relaxed.cif,-0.0016126856,-7.347069145350103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuCo_relaxed.cif,-0.29128438,LuCo,8.0,0.0
MatterGen-mp20-base,Mn2VSn_relaxed.cif,-0.0010983646,-1.4727140613272265,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2VSn_relaxed.cif,0.11149475,Mn2VSn,8.0,0.0
MatterGen-mp20-base,LiPr2C_relaxed.cif,-0.00074249506,-0.0556521081261214,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiPr2C_relaxed.cif,-0.050465867,LiPr2C,2.0,1.224744871391589
MatterGen-mp20-base,LiSb_relaxed.cif,-0.0018184409,-0.6754974557165886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiSb_relaxed.cif,-0.46544963,LiSb,7.0,2.449489742783178
MatterGen-mp20-base,LiTl2Au_relaxed.cif,-0.0011427924,-0.8689914663392169,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTl2Au_relaxed.cif,-0.20053911,LiTl2Au,8.0,0.0
MatterGen-mp20-base,Mn2CrB2P3_relaxed.cif,-0.0013061129,-5.805007419102904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2CrB2P3_relaxed.cif,-0.49923128,Mn2CrB2P3,4.625,1.653594569415369
MatterGen-mp20-base,Lu2AsS4O8F5_relaxed.cif,1.001187,-0.3211506288893258,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2AsS4O8F5_relaxed.cif,-2.5628421,Lu2AsS4O8F5,1.75,1.2599603168354152
MatterGen-mp20-base,Mg2Sn_relaxed.cif,-0.00062035397,-8.651893125196281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2Sn_relaxed.cif,-0.12289871,Mg2Sn,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Mg2FeNi_relaxed.cif,0.00026986375,-2.277665550607011,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2FeNi_relaxed.cif,0.063979805,Mg2FeNi,12.0,0.0
MatterGen-mp20-base,Lu6Si9Ni5_relaxed.cif,-0.00021635368,-0.0588199603939078,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu6Si9Ni5_relaxed.cif,-0.8026295,Lu6Si9Ni5,5.2,2.9257477676655586
MatterGen-mp20-base,LiCo2Sn_relaxed.cif,-0.00013078004,6.766689658654734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCo2Sn_relaxed.cif,0.0065344423,LiCo2Sn,8.0,0.0
MatterGen-mp20-base,Mn3(CdS3)2_relaxed.cif,-0.0015944764,-1.125704477150006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3(CdS3)2_relaxed.cif,-0.8393874,Mn3(CdS3)2,5.454545454545454,0.49792959773196915
MatterGen-mp20-base,Mg4Zn_relaxed.cif,-0.0011858828,-8.309331665135933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4Zn_relaxed.cif,-0.061084777,Mg4Zn,8.8,1.9390719429665315
MatterGen-mp20-base,LiYb3_relaxed.cif,-0.0023908839,-6.372182449486132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYb3_relaxed.cif,0.0036228,LiYb3,8.0,0.0
MatterGen-mp20-base,MgTa2NbSe8_relaxed.cif,0.0029264241,-0.022777277835334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTa2NbSe8_relaxed.cif,-0.784402,MgTa2NbSe8,3.5833333333333335,1.3819269959814167
MatterGen-mp20-base,MgSi3N5_relaxed.cif,1.0003182,-0.0962742586527947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSi3N5_relaxed.cif,-1.2437345,MgSi3N5,3.0555555555555554,0.8480187512485416
MatterGen-mp20-base,LiFePt6_relaxed.cif,-0.0016014501,-1.1823732715866577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFePt6_relaxed.cif,-0.27629784,LiFePt6,12.0,0.0
MatterGen-mp20-base,LiV4O4F9_relaxed.cif,1.0003294,-0.1660938631599887,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV4O4F9_relaxed.cif,-2.8707278,LiV4O4F9,2.0,0.8819171036881969
MatterGen-mp20-base,Lu6SiNi2Ge2SO4_relaxed.cif,-0.0006027147,-2.57297480812707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu6SiNi2Ge2SO4_relaxed.cif,-2.2099717,Lu6SiNi2Ge2SO4,3.9375,2.0453835214941964
MatterGen-mp20-base,Mn2CrGe_relaxed.cif,-0.001835905,-1.3079775203975806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2CrGe_relaxed.cif,-0.05953586,Mn2CrGe,8.0,0.0
MatterGen-mp20-base,Mn3GeTe4_relaxed.cif,0.0015511215,-7.025150275641084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3GeTe4_relaxed.cif,-0.113187,Mn3GeTe4,6.0,0.0
MatterGen-mp20-base,MgAlNiOF4_relaxed.cif,1.0023364,-1.1354449855393858,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAlNiOF4_relaxed.cif,-3.147184,MgAlNiOF4,2.625,1.2183492931011204
MatterGen-mp20-base,LiCaZr2N2O3_relaxed.cif,1.0006397,-1.724147090317819,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCaZr2N2O3_relaxed.cif,-2.6063821,LiCaZr2N2O3,4.111111111111111,0.8748897637790901
MatterGen-mp20-base,Lu4SiC3_relaxed.cif,-8.177757e-05,-5.317294206775166,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4SiC3_relaxed.cif,-0.3485552,Lu4SiC3,5.25,1.299038105676658
MatterGen-mp20-base,Mn7SbP3_relaxed.cif,-0.0016507991,-0.1077726388953152,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn7SbP3_relaxed.cif,-0.4181252,Mn7SbP3,4.545454545454546,1.7248787237282068
MatterGen-mp20-base,Lu4Sc2GeOs5_relaxed.cif,-0.0015160553,-7.391119470358014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4Sc2GeOs5_relaxed.cif,-0.43402112,Lu4Sc2GeOs5,6.583333333333333,1.1873172373979173
MatterGen-mp20-base,MnCo2Ni_relaxed.cif,-0.001538597,-2.138581538657691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnCo2Ni_relaxed.cif,-0.058423385,MnCo2Ni,8.0,0.0
MatterGen-mp20-base,LiV4(NiO5)2_relaxed.cif,0.99981475,-0.1612766454860569,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV4(NiO5)2_relaxed.cif,-2.1335719,LiV4(NiO5)2,3.7058823529411766,1.5629800300689909
MatterGen-mp20-base,LiCuPO3_relaxed.cif,0.0027524158,-0.2572132049266018,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCuPO3_relaxed.cif,-2.1084247,LiCuPO3,2.1666666666666665,1.2133516482134197
MatterGen-mp20-base,Mn3SnO8_relaxed.cif,0.0012289099,-0.1129057042186867,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn3SnO8_relaxed.cif,-1.820751,Mn3SnO8,4.0,1.4142135623730951
MatterGen-mp20-base,Lu4Bi4O11_relaxed.cif,1.0009029,-0.7230550026964268,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu4Bi4O11_relaxed.cif,-2.8339338,Lu4Bi4O11,3.789473684210526,1.1506953215302866
MatterGen-mp20-base,LiMg4Co3H7_relaxed.cif,0.00085812435,-3.2369954679234594,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMg4Co3H7_relaxed.cif,-0.27191636,LiMg4Co3H7,3.8666666666666667,1.8208667044996885
MatterGen-mp20-base,LuNi2O5_relaxed.cif,-0.0007629506,-3.644589188885999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuNi2O5_relaxed.cif,-1.6798468,LuNi2O5,3.75,1.7853571071357126
MatterGen-mp20-base,LiCrF4_relaxed.cif,1.0004383,-2.400626227155924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCrF4_relaxed.cif,-3.0652776,LiCrF4,4.0,1.4142135623730951
MatterGen-mp20-base,Lu3Cu4Si5_relaxed.cif,-0.00019235164,-0.0525042452781332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Cu4Si5_relaxed.cif,-0.5318819,Lu3Cu4Si5,6.166666666666667,2.266911751455907
MatterGen-mp20-base,LiCa2N2_relaxed.cif,0.9909986,-0.5566597914022404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCa2N2_relaxed.cif,-0.81114805,LiCa2N2,4.0,1.0954451150103321
MatterGen-mp20-base,Mg3Al7_relaxed.cif,0.0007728264,-0.0365438809444352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Al7_relaxed.cif,-0.00018535554,Mg3Al7,10.1,3.2388269481403293
MatterGen-mp20-base,Lu2IrAu_relaxed.cif,-0.00025958195,-4.538158671056115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2IrAu_relaxed.cif,-0.95374405,Lu2IrAu,8.0,0.0
MatterGen-mp20-base,MgHgPb_relaxed.cif,-0.0020111501,-0.3597974489962287,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgHgPb_relaxed.cif,-0.11968714,MgHgPb,4.333333333333333,1.247219128924647
MatterGen-mp20-base,Mg2ScIr_relaxed.cif,0.00039499998,-8.899611833656322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2ScIr_relaxed.cif,-0.45358843,Mg2ScIr,8.0,0.0
MatterGen-mp20-base,LiNiF4_relaxed.cif,0.9966903,-0.0182168138770961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNiF4_relaxed.cif,-2.2828934,LiNiF4,2.6666666666666665,1.7950549357115015
MatterGen-mp20-base,LiMn2Tl(CuO3)4_relaxed.cif,-0.00035740435,-0.0841675259724181,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn2Tl(CuO3)4_relaxed.cif,-1.2642096,LiMn2Tl(CuO3)4,3.3,1.268857754044952
MatterGen-mp20-base,MgAsRhO6_relaxed.cif,-0.0029511303,-0.946179480802132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAsRhO6_relaxed.cif,-1.6461353,MgAsRhO6,2.3333333333333335,1.3333333333333333
MatterGen-mp20-base,LiGa2Ag_relaxed.cif,-0.0018238388,-1.367212197469232,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGa2Ag_relaxed.cif,-0.23401913,LiGa2Ag,8.0,0.0
MatterGen-mp20-base,Mg4CdHg2_relaxed.cif,-0.00062185153,-0.5699470341020919,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg4CdHg2_relaxed.cif,-0.14955229,Mg4CdHg2,7.428571428571429,3.155817433482074
MatterGen-mp20-base,Mg5Ge4_relaxed.cif,-0.0007937327,-1.1882374802951729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg5Ge4_relaxed.cif,-0.061133564,Mg5Ge4,7.111111111111111,0.8748897637790901
MatterGen-mp20-base,LiYbGe6_relaxed.cif,-8.435547e-05,-0.4752767958268477,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYbGe6_relaxed.cif,-0.28293878,LiYbGe6,4.75,1.299038105676658
MatterGen-mp20-base,Mn5O7F8_relaxed.cif,0.005592659,-0.230461791356795,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5O7F8_relaxed.cif,-1.9588212,Mn5O7F8,2.2,1.5033296378372907
MatterGen-mp20-base,LiFeCl3_relaxed.cif,0.11024895,-1.2929534539764074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFeCl3_relaxed.cif,-1.4816839,LiFeCl3,3.6,1.2000000000000002
MatterGen-mp20-base,Mn5Si_relaxed.cif,-0.0020598918,-1.7926755787628697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5Si_relaxed.cif,-0.21359275,Mn5Si,8.0,0.0
MatterGen-mp20-base,LuMo3O8_relaxed.cif,0.0013301708,-1.7405077217327845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuMo3O8_relaxed.cif,-2.2554607,LuMo3O8,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,LuAg2_relaxed.cif,-0.00079780445,-0.4745823999992775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuAg2_relaxed.cif,-0.3219723,LuAg2,6.666666666666667,5.185449728701348
MatterGen-mp20-base,MgScCu2_relaxed.cif,-0.0004221201,9.998571045189488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgScCu2_relaxed.cif,-0.23217821,MgScCu2,8.0,0.0
MatterGen-mp20-base,Mn2NO5F_relaxed.cif,0.0010461509,-0.7956578751388274,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2NO5F_relaxed.cif,-1.6270522,Mn2NO5F,2.4444444444444446,1.3425606637327303
MatterGen-mp20-base,LiTa2TiO8_relaxed.cif,0.99852204,-1.4220648320918667,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTa2TiO8_relaxed.cif,-2.911373,LiTa2TiO8,3.1666666666666665,1.2801909579781012
MatterGen-mp20-base,LiCdAg2_relaxed.cif,-0.0023917332,-0.4234576023610841,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCdAg2_relaxed.cif,-0.17040181,LiCdAg2,8.0,0.0
MatterGen-mp20-base,LiV2Co3O7_relaxed.cif,0.9986558,-0.089726941935277,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiV2Co3O7_relaxed.cif,-1.8582973,LiV2Co3O7,3.6153846153846154,1.1461280327501029
MatterGen-mp20-base,LiFeIr6_relaxed.cif,0.00015335903,-2.8548559964470517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFeIr6_relaxed.cif,-0.15690468,LiFeIr6,12.0,0.0
MatterGen-mp20-base,Mn(Ni3Sn2)3_relaxed.cif,0.00062051415,-1.0597461415683656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn(Ni3Sn2)3_relaxed.cif,-0.10083769,Mn(Ni3Sn2)3,7.9375,2.1928505991061042
MatterGen-mp20-base,LiFe3(OF3)2_relaxed.cif,0.9996815,-0.5649710825121546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe3(OF3)2_relaxed.cif,-2.5440001,LiFe3(OF3)2,3.5833333333333335,1.0374916331657278
MatterGen-mp20-base,LiNi7O10_relaxed.cif,4.7571957e-06,-1.306463556419305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNi7O10_relaxed.cif,-0.8802271,LiNi7O10,5.111111111111111,0.87488976377909
MatterGen-mp20-base,Lu2S3_relaxed.cif,1.0001609,4.011162424688881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2S3_relaxed.cif,-2.2985957,Lu2S3,3.6,1.2
MatterGen-mp20-base,LiMnCr2O8_relaxed.cif,0.9968399,-0.2539868526370601,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMnCr2O8_relaxed.cif,-1.6642631,LiMnCr2O8,2.5,1.4433756729740645
MatterGen-mp20-base,LiLa3Ga(AsO4)3_relaxed.cif,0.9985031,-0.7109414728778494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiLa3Ga(AsO4)3_relaxed.cif,-2.7041368,LiLa3Ga(AsO4)3,2.05,1.243985530462473
MatterGen-mp20-base,MgNiIr2_relaxed.cif,-0.0011055171,-7.643775553441586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgNiIr2_relaxed.cif,-0.21530245,MgNiIr2,12.0,0.0
MatterGen-mp20-base,Lu3Pb_relaxed.cif,-0.00092941895,-5.332825790135316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Pb_relaxed.cif,-0.26519382,Lu3Pb,12.0,0.0
MatterGen-mp20-base,Mn2AgBiO5_relaxed.cif,-0.0011316687,-1.6630278320376397,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2AgBiO5_relaxed.cif,-1.5228899,Mn2AgBiO5,3.0,0.6666666666666666
MatterGen-mp20-base,LiTl2Zn_relaxed.cif,-0.0017081015,-0.3992736423294885,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiTl2Zn_relaxed.cif,-0.1117648,LiTl2Zn,8.0,0.0
MatterGen-mp20-base,LiErF6_relaxed.cif,1.0021768,-2.032009690975812,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiErF6_relaxed.cif,-3.120492,LiErF6,3.0,1.7320508075688772
MatterGen-mp20-base,LiZr2N2_relaxed.cif,0.0005388446,-0.4358654488836037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiZr2N2_relaxed.cif,-1.4561694,LiZr2N2,4.0,1.2649110640673518
MatterGen-mp20-base,LiFe3SnO7_relaxed.cif,0.9975852,-0.8070835404590584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiFe3SnO7_relaxed.cif,-1.8314441,LiFe3SnO7,3.75,1.1636866703140785
MatterGen-mp20-base,LiNiSnF5_relaxed.cif,0.99832904,-0.9751951720973564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiNiSnF5_relaxed.cif,-2.5639236,LiNiSnF5,3.0,1.4142135623730951
MatterGen-mp20-base,LiErMgS3_relaxed.cif,0.047263086,-1.000981422047604e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiErMgS3_relaxed.cif,-1.9686409,LiErMgS3,4.833333333333333,1.2133516482134197
MatterGen-mp20-base,LiYScFe5O12_relaxed.cif,0.999629,-0.1010838686451948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiYScFe5O12_relaxed.cif,-2.2945054,LiYScFe5O12,3.5,1.396424004376894
MatterGen-mp20-base,LuTl3_relaxed.cif,0.00025592,-7.294050840184465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuTl3_relaxed.cif,-0.14023054,LuTl3,12.0,0.0
MatterGen-mp20-base,Mn4SiGe5_relaxed.cif,-0.0010199547,-0.7440299298074182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn4SiGe5_relaxed.cif,-0.057375357,Mn4SiGe5,6.4,1.9595917942265424
MatterGen-mp20-base,MgTiCu_relaxed.cif,0.00036322698,-1.6992313172479805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgTiCu_relaxed.cif,-0.09896802,MgTiCu,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Lu3(AlPd2)2_relaxed.cif,-0.00026600063,-0.0062350317079947,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3(AlPd2)2_relaxed.cif,-0.9417814,Lu3(AlPd2)2,6.111111111111111,1.7916128329552332
MatterGen-mp20-base,Lu3Ge7_relaxed.cif,-0.0003712885,-0.1307833696352291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3Ge7_relaxed.cif,-0.5067525,Lu3Ge7,5.3,2.9681644159311658
MatterGen-mp20-base,Mn5Al7_relaxed.cif,-0.00095650554,-0.0793952705449212,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn5Al7_relaxed.cif,-0.24428426,Mn5Al7,8.75,1.2332207155790618
MatterGen-mp20-base,LiCa3O4_relaxed.cif,0.9976945,-0.1060739462670598,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiCa3O4_relaxed.cif,-2.8365912,LiCa3O4,5.0,1.118033988749895
MatterGen-mp20-base,LuC_relaxed.cif,-0.0005157292,-1.9361118952707e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuC_relaxed.cif,-0.42009148,LuC,3.5,2.5
MatterGen-mp20-base,MgZnSe2_relaxed.cif,0.99874973,-0.2022242458896461,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgZnSe2_relaxed.cif,-0.7701541,MgZnSe2,4.0,0.0
MatterGen-mp20-base,MnC3O8_relaxed.cif,0.99955606,-0.5081893650231308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MnC3O8_relaxed.cif,-1.6465338,MnC3O8,1.75,1.2332207155790618
MatterGen-mp20-base,LiInW2O7_relaxed.cif,0.9984571,-0.3486285893790465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiInW2O7_relaxed.cif,-2.0935562,LiInW2O7,2.4545454545454546,1.3726971700492272
MatterGen-mp20-base,MgCo3S8_relaxed.cif,0.0024147332,-0.0359473722959405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgCo3S8_relaxed.cif,-0.7951454,MgCo3S8,3.3333333333333335,1.748014746950253
MatterGen-mp20-base,Lu2AlFe_relaxed.cif,-0.0002560392,-1.786719336224065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2AlFe_relaxed.cif,-0.068123855,Lu2AlFe,8.0,0.0
MatterGen-mp20-base,MgHO2_relaxed.cif,0.9990858,-0.6370088867554551,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgHO2_relaxed.cif,-2.0762694,MgHO2,2.0,1.4719601443879744
MatterGen-mp20-base,MgAlSn(GeO3)4_relaxed.cif,0.9996102,-0.404529948550309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgAlSn(GeO3)4_relaxed.cif,-2.3138645,MgAlSn(GeO3)4,2.526315789473684,1.4642555519203742
MatterGen-mp20-base,Mg3Ti2Cr2Se9_relaxed.cif,-0.0017425455,-0.0560462924055213,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Ti2Cr2Se9_relaxed.cif,-1.2162894,Mg3Ti2Cr2Se9,4.375,0.9270248108869579
MatterGen-mp20-base,Lu3AuN_relaxed.cif,-0.0010648072,-1.4928382713150303,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu3AuN_relaxed.cif,-1.2273798,Lu3AuN,4.8,3.919183588453085
MatterGen-mp20-base,Mg2CuRh_relaxed.cif,-6.813556e-05,-1.5671152585478428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg2CuRh_relaxed.cif,-0.37884158,Mg2CuRh,8.0,0.0
MatterGen-mp20-base,LuMg7_relaxed.cif,0.00020172447,-8.519706453630804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuMg7_relaxed.cif,-0.015698344,LuMg7,12.0,0.0
MatterGen-mp20-base,Lu2AgPbSe4_relaxed.cif,0.99974453,-0.4129945922103543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Lu2AgPbSe4_relaxed.cif,-1.379587,Lu2AgPbSe4,4.5,1.118033988749895
MatterGen-mp20-base,LuTlO2_relaxed.cif,1.0000932,-1.242046700372134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuTlO2_relaxed.cif,-2.8028677,LuTlO2,4.5,1.5
MatterGen-mp20-base,Mg3Si4BOs3C_relaxed.cif,0.00012852252,-0.0404604714752615,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mg3Si4BOs3C_relaxed.cif,-0.21992359,Mg3Si4BOs3C,3.6666666666666665,2.3921166824012206
MatterGen-mp20-base,MgSc2C_relaxed.cif,-0.001229208,-8.695269638343828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgSc2C_relaxed.cif,-0.28692788,MgSc2C,6.0,3.6742346141747673
MatterGen-mp20-base,LiMn2Cr2O7_relaxed.cif,1.0011251,-0.1470062916904742,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn2Cr2O7_relaxed.cif,-2.1065872,LiMn2Cr2O7,4.0,0.9128709291752769
MatterGen-mp20-base,LiGaRh2_relaxed.cif,-0.0009516403,-1.4599621424296768e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiGaRh2_relaxed.cif,-0.5439498,LiGaRh2,8.0,0.0
MatterGen-mp20-base,LuMg2_relaxed.cif,-0.0008401722,-0.4857954478545083,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuMg2_relaxed.cif,-0.011362791,LuMg2,12.0,0.0
MatterGen-mp20-base,LiMn2O3_relaxed.cif,0.99862623,-0.2455079313951976,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LiMn2O3_relaxed.cif,-2.0164256,LiMn2O3,3.5,0.7637626158259734
MatterGen-mp20-base,MgZnAg_relaxed.cif,-0.0014891177,-6.893056068756166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/MgZnAg_relaxed.cif,-0.1866731,MgZnAg,6.666666666666667,5.185449728701348
MatterGen-mp20-base,LuCoSn_relaxed.cif,7.095188e-05,-1.2316047921146402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/LuCoSn_relaxed.cif,-0.48730838,LuCoSn,6.666666666666667,3.4721111093332766
MatterGen-mp20-base,Mn2Ga3_relaxed.cif,-0.0024374276,-1.244642014910405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part0/Mn2Ga3_relaxed.cif,-0.12062253,Mn2Ga3,5.2,2.7129319932501073
MatterGen-mp20-base,Rb2BaAuS8_relaxed.cif,0.9999577,-0.0420940916719498,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2BaAuS8_relaxed.cif,-1.0614855,Rb2BaAuS8,3.0,2.48327740429189
MatterGen-mp20-base,SbTe3Pb2_relaxed.cif,1.001052,-2.8344579336059777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbTe3Pb2_relaxed.cif,-0.3747707,SbTe3Pb2,6.0,0.0
MatterGen-mp20-base,Rb2SnBiBr6_relaxed.cif,0.9958118,-0.3178028412875295,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2SnBiBr6_relaxed.cif,-1.3871719,Rb2SnBiBr6,3.6,1.9595917942265426
MatterGen-mp20-base,Pr3H7O10_relaxed.cif,0.9978312,-0.2364946900204981,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3H7O10_relaxed.cif,-2.2277608,Pr3H7O10,1.8,1.9131126469708994
MatterGen-mp20-base,Pd2PtO_relaxed.cif,-0.0018943697,-0.0939575305826616,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd2PtO_relaxed.cif,-0.35043445,Pd2PtO,5.0,4.153311931459037
MatterGen-mp20-base,PrAgSe2_relaxed.cif,0.99838555,-0.818157401974188,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrAgSe2_relaxed.cif,-1.2298236,PrAgSe2,6.0,0.0
MatterGen-mp20-base,PrInS2_relaxed.cif,1.0000683,-0.6691568140550841,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrInS2_relaxed.cif,-1.7368935,PrInS2,4.5,1.5
MatterGen-mp20-base,Pr11Ga4Pb_relaxed.cif,-0.0009115264,-0.0341209881630465,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr11Ga4Pb_relaxed.cif,-0.38487315,Pr11Ga4Pb,4.0,1.541103500742244
MatterGen-mp20-base,Rb2NaCuCl6_relaxed.cif,0.002280049,-0.4951408773924387,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NaCuCl6_relaxed.cif,-1.6893167,Rb2NaCuCl6,3.2,2.891366458960192
MatterGen-mp20-base,RbSeCl3_relaxed.cif,0.9996351,-0.0664790059351563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSeCl3_relaxed.cif,-1.3403096,RbSeCl3,2.6,2.3323807579381204
MatterGen-mp20-base,NiPd5_relaxed.cif,0.00011790171,-8.56423134619516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiPd5_relaxed.cif,-0.019890323,NiPd5,12.0,0.0
MatterGen-mp20-base,Rb3Os2O7_relaxed.cif,0.9991237,-0.3122480444160047,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Os2O7_relaxed.cif,-1.7165501,Rb3Os2O7,2.25,1.7853571071357126
MatterGen-mp20-base,RbMoCl6_relaxed.cif,0.009414885,-1.4006861272585536e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMoCl6_relaxed.cif,-1.5734814,RbMoCl6,3.0,3.774917217635375
MatterGen-mp20-base,NiP6S5_relaxed.cif,0.007002849,-0.1075991000119278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiP6S5_relaxed.cif,-0.35124665,NiP6S5,2.1666666666666665,0.7993052538854533
MatterGen-mp20-base,Rb3CoCl4_relaxed.cif,0.9989644,-1.0107742175732464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3CoCl4_relaxed.cif,-1.8610871,Rb3CoCl4,2.5,1.118033988749895
MatterGen-mp20-base,RbTlAu2_relaxed.cif,7.864088e-06,-0.4507103026223663,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTlAu2_relaxed.cif,-0.2669416,RbTlAu2,5.0,1.7320508075688772
MatterGen-mp20-base,Pr3Ag_relaxed.cif,-0.00048378482,-7.356621924674505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Ag_relaxed.cif,-0.109406024,Pr3Ag,6.0,1.4142135623730951
MatterGen-mp20-base,P5Br9(N2O)2_relaxed.cif,0.99984753,-0.3505017741413055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P5Br9(N2O)2_relaxed.cif,-0.8152406,P5Br9(N2O)2,1.4,0.48989794855663565
MatterGen-mp20-base,Pr3Sm(RuO6)2_relaxed.cif,0.003529843,-2.497746413748458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Sm(RuO6)2_relaxed.cif,-2.7434423,Pr3Sm(RuO6)2,2.6666666666666665,2.357022603955158
MatterGen-mp20-base,PrCoGe2_relaxed.cif,-3.4838915e-05,-6.598472983347588e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCoGe2_relaxed.cif,-0.6419717,PrCoGe2,6.0,3.4641016151377544
MatterGen-mp20-base,PrPRh3_relaxed.cif,-0.0018845983,-1.2223228737693272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrPRh3_relaxed.cif,-0.8708663,PrPRh3,4.4,4.029888335921977
MatterGen-mp20-base,PrRu3C_relaxed.cif,-0.001199834,-1.0998161887974833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrRu3C_relaxed.cif,-0.04653564,PrRu3C,4.8,3.919183588453085
MatterGen-mp20-base,PrYAl9Fe_relaxed.cif,2.2042543e-05,-1.9569476096184768,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrYAl9Fe_relaxed.cif,-0.37084633,PrYAl9Fe,5.166666666666667,1.7716909687891083
MatterGen-mp20-base,Sc3CdCuS6_relaxed.cif,1.0007638,-0.1037188048013091,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3CdCuS6_relaxed.cif,-1.7397481,Sc3CdCuS6,4.363636363636363,1.6663911618021234
MatterGen-mp20-base,RbInTe3_relaxed.cif,0.999612,-0.10017132266079,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbInTe3_relaxed.cif,-0.6246764,RbInTe3,3.8,3.7629775444453557
MatterGen-mp20-base,PrZr(FeSi)3_relaxed.cif,-7.342547e-05,-1.71624528682151e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrZr(FeSi)3_relaxed.cif,-0.6291107,PrZr(FeSi)3,5.75,2.277608394786075
MatterGen-mp20-base,NiPd7_relaxed.cif,-0.00042500347,-1.298552583488286e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiPd7_relaxed.cif,-0.02879025,NiPd7,12.0,0.0
MatterGen-mp20-base,Pr2SO3_relaxed.cif,-0.04305142,-0.6689890462220657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2SO3_relaxed.cif,-2.8467646,Pr2SO3,6.0,3.7859388972001824
MatterGen-mp20-base,RbLi2V3(OF6)2_relaxed.cif,1.000188,-0.7751463439254564,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLi2V3(OF6)2_relaxed.cif,-2.9856122,RbLi2V3(OF6)2,2.3,1.452583904633395
MatterGen-mp20-base,Pr2Co3Si5_relaxed.cif,0.00075785816,-1.2328908332134394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Co3Si5_relaxed.cif,-0.6591004,Pr2Co3Si5,3.4,1.624807680927192
MatterGen-mp20-base,NiPPd7Rh3S2_relaxed.cif,-0.00045406818,-1.7681438896987596,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiPPd7Rh3S2_relaxed.cif,-0.32152602,NiPPd7Rh3S2,3.0714285714285716,2.0861545523586047
MatterGen-mp20-base,ReBiIrO7_relaxed.cif,-0.00061201677,-0.1531996396077817,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/ReBiIrO7_relaxed.cif,-1.6470712,ReBiIrO7,2.6,1.3564659966250536
MatterGen-mp20-base,PrAl3Ag_relaxed.cif,9.667128e-05,-0.0931844279805172,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrAl3Ag_relaxed.cif,-0.41613933,PrAl3Ag,6.8,4.621688003316537
MatterGen-mp20-base,NiGe3_relaxed.cif,0.00025188178,-0.6759592180546805,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiGe3_relaxed.cif,-0.0010356158,NiGe3,7.0,3.3166247903554
MatterGen-mp20-base,Pr2MnSi5Rh4_relaxed.cif,0.00048721582,-0.0327733637517281,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2MnSi5Rh4_relaxed.cif,-0.8937259,Pr2MnSi5Rh4,6.416666666666667,1.846543317180028
MatterGen-mp20-base,Sb5Te_relaxed.cif,5.691871e-05,-0.1185332169738042,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb5Te_relaxed.cif,-0.09663994,Sb5Te,3.1666666666666665,0.3726779962499649
MatterGen-mp20-base,PrNiSnGe_relaxed.cif,-0.00014475733,-1.2842645779034368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNiSnGe_relaxed.cif,-0.68133223,PrNiSnGe,5.0,1.7320508075688772
MatterGen-mp20-base,PrTe2_relaxed.cif,0.99743116,-3.638006194361664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrTe2_relaxed.cif,-1.3167559,PrTe2,4.666666666666667,2.8674417556808756
MatterGen-mp20-base,Sb3Rh_relaxed.cif,0.00082984194,-0.0189670462805645,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb3Rh_relaxed.cif,-0.53801835,Sb3Rh,3.1666666666666665,1.674979270186815
MatterGen-mp20-base,RbInRuF7_relaxed.cif,0.3150712,-1.7227617854772932,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbInRuF7_relaxed.cif,-2.5308142,RbInRuF7,3.2,2.3579652245103193
MatterGen-mp20-base,Rb4CuCl4O_relaxed.cif,0.9979882,-0.0593659335780887,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4CuCl4O_relaxed.cif,-1.8873788,Rb4CuCl4O,2.3,1.7916472867168916
MatterGen-mp20-base,S2IO9_relaxed.cif,0.9998069,-0.7971626339428093,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/S2IO9_relaxed.cif,-1.3175232,S2IO9,1.5,0.7637626158259734
MatterGen-mp20-base,Rb8O3_relaxed.cif,0.99892306,-0.0153636747413994,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb8O3_relaxed.cif,-0.9909847,Rb8O3,2.727272727272727,1.2856486930664501
MatterGen-mp20-base,Rb2SmCl6_relaxed.cif,0.0025299527,-1.1601192904152222,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2SmCl6_relaxed.cif,-2.4106011,Rb2SmCl6,4.0,4.546060565661952
MatterGen-mp20-base,Ru2O7_relaxed.cif,-0.00061911345,-1.04143646022056,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ru2O7_relaxed.cif,-1.1011362,Ru2O7,2.2222222222222223,1.547598697464902
MatterGen-mp20-base,Rb2SbF5_relaxed.cif,1.001962,-0.5093420612125859,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2SbF5_relaxed.cif,-2.9174104,Rb2SbF5,2.75,2.277608394786075
MatterGen-mp20-base,Rb4Cu3Ge2O9_relaxed.cif,0.002879873,-0.2467333615986305,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4Cu3Ge2O9_relaxed.cif,-1.701209,Rb4Cu3Ge2O9,2.8333333333333335,1.1666666666666667
MatterGen-mp20-base,Pr4CrAs4O_relaxed.cif,-0.0011433326,-0.6881295211234066,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4CrAs4O_relaxed.cif,-1.5197164,Pr4CrAs4O,3.2,1.9390719429665317
MatterGen-mp20-base,Rb2Ge2Se5_relaxed.cif,0.99883354,-0.8359929939190065,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Ge2Se5_relaxed.cif,-0.78947556,Rb2Ge2Se5,3.3333333333333335,2.211083193570267
MatterGen-mp20-base,Pr4HoMg_relaxed.cif,-0.0007914156,-0.51272261760886,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4HoMg_relaxed.cif,0.002837941,Pr4HoMg,11.666666666666666,0.4714045207910317
MatterGen-mp20-base,PrCuNi_relaxed.cif,-0.00032511353,-8.651608653852696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCuNi_relaxed.cif,-0.26775146,PrCuNi,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Pr2Al4Cu3_relaxed.cif,0.0004488714,-0.0387309823696717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Al4Cu3_relaxed.cif,-0.36453158,Pr2Al4Cu3,7.111111111111111,2.282515398241571
MatterGen-mp20-base,Pr2InNiAs2Se_relaxed.cif,-0.00059261546,-0.4381491356933022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2InNiAs2Se_relaxed.cif,-1.028309,Pr2InNiAs2Se,3.5714285714285716,1.498298354528788
MatterGen-mp20-base,Pr2In2Pd_relaxed.cif,-0.00047400966,-5.2208105182049526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2In2Pd_relaxed.cif,-0.6615945,Pr2In2Pd,3.2,1.9390719429665317
MatterGen-mp20-base,S2O5F3_relaxed.cif,1.0010774,-0.4604045896138574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/S2O5F3_relaxed.cif,-1.9012336,S2O5F3,1.6,1.2
MatterGen-mp20-base,Pb4S5_relaxed.cif,0.9977926,-0.3225824305525132,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pb4S5_relaxed.cif,-0.8353534,Pb4S5,4.555555555555555,1.2570787221094177
MatterGen-mp20-base,PrRh5_relaxed.cif,-0.002826091,-1.158969772111392,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrRh5_relaxed.cif,-0.34835035,PrRh5,7.0,1.0
MatterGen-mp20-base,Pr(SiRh)3_relaxed.cif,0.00036644936,-0.0428659049268357,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(SiRh)3_relaxed.cif,-0.9822036,Pr(SiRh)3,7.142857142857143,3.6421567954234186
MatterGen-mp20-base,RbCaF3_relaxed.cif,0.9990262,-1.5097958433417562,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCaF3_relaxed.cif,-3.7568526,RbCaF3,4.8,3.919183588453085
MatterGen-mp20-base,Rb3Na(VS3)3_relaxed.cif,0.99844813,-0.0396770044483612,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Na(VS3)3_relaxed.cif,-1.3510782,Rb3Na(VS3)3,3.1875,2.068174013471787
MatterGen-mp20-base,Rb2TbAgCl6_relaxed.cif,1.0005935,-0.4203854564977548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2TbAgCl6_relaxed.cif,-2.2168307,Rb2TbAgCl6,3.6,1.9595917942265426
MatterGen-mp20-base,Rb3SbBrCl5_relaxed.cif,1.0006952,-0.2821483476157022,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3SbBrCl5_relaxed.cif,-1.9310973,Rb3SbBrCl5,2.6,1.42828568570857
MatterGen-mp20-base,PrGdRu2_relaxed.cif,-0.0011380278,-2.3300213310382493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGdRu2_relaxed.cif,-0.20700684,PrGdRu2,8.0,0.0
MatterGen-mp20-base,Pr2Ag2Sn_relaxed.cif,0.00024473667,-8.088347295105558e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Ag2Sn_relaxed.cif,-0.47511992,Pr2Ag2Sn,6.0,2.1908902300206643
MatterGen-mp20-base,Ru(Br2O)3_relaxed.cif,-0.00199043,-0.6862038525676853,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ru(Br2O)3_relaxed.cif,-0.56889945,Ru(Br2O)3,1.5,0.6708203932499369
MatterGen-mp20-base,Sc3Ni5Ge3_relaxed.cif,-0.0005667731,-0.0297217707508495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Ni5Ge3_relaxed.cif,-0.666662,Sc3Ni5Ge3,5.181818181818182,1.7486712783337588
MatterGen-mp20-base,RbSiCl3_relaxed.cif,0.99947035,-0.4007558217683801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSiCl3_relaxed.cif,-1.8454272,RbSiCl3,3.0,3.0983866769659336
MatterGen-mp20-base,RbNa2SmNbO7_relaxed.cif,0.9988123,-0.5984123485052776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNa2SmNbO7_relaxed.cif,-2.46538,RbNa2SmNbO7,2.9166666666666665,2.0190069065976197
MatterGen-mp20-base,Pr3EuS6_relaxed.cif,1.0001453,-0.506870521262916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3EuS6_relaxed.cif,-2.3127134,Pr3EuS6,4.7,1.0049875621120892
MatterGen-mp20-base,SbTe7Os3_relaxed.cif,0.0049084798,-8.660126805516097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbTe7Os3_relaxed.cif,-0.27692863,SbTe7Os3,3.5454545454545454,1.6160353486028345
MatterGen-mp20-base,RbYbGaF7_relaxed.cif,0.9995477,-0.6707975518886264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbYbGaF7_relaxed.cif,-3.2344341,RbYbGaF7,3.1,3.144837038703278
MatterGen-mp20-base,Rb6Te3As_relaxed.cif,0.9431807,-0.0430128890840829,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6Te3As_relaxed.cif,-1.0032167,Rb6Te3As,4.4,2.154065922853802
MatterGen-mp20-base,Ni7P12W_relaxed.cif,-0.00073044375,-1.972979622534653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni7P12W_relaxed.cif,-0.3653947,Ni7P12W,3.9,1.1789826122551597
MatterGen-mp20-base,Rb2B2SeBr3_relaxed.cif,0.9958755,-0.1018888045011961,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2B2SeBr3_relaxed.cif,-1.1990014,Rb2B2SeBr3,2.375,2.394655507583502
MatterGen-mp20-base,Sc3C2O3_relaxed.cif,0.0025011934,-6.856986543470407,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3C2O3_relaxed.cif,-2.0971391,Sc3C2O3,2.625,1.9324531042175384
MatterGen-mp20-base,Pr2MnGaSi_relaxed.cif,-0.00056212395,-0.0757112944530834,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2MnGaSi_relaxed.cif,-0.4717159,Pr2MnGaSi,4.6,3.0724582991474434
MatterGen-mp20-base,Rb2Na2TmCl5_relaxed.cif,0.9993099,-0.3105253249154593,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Na2TmCl5_relaxed.cif,-2.1737206,Rb2Na2TmCl5,3.7,1.1874342087037917
MatterGen-mp20-base,Rb6C2O7_relaxed.cif,0.9982221,-0.1850348211420194,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6C2O7_relaxed.cif,-1.88147,Rb6C2O7,2.533333333333333,1.54344492037203
MatterGen-mp20-base,Re2OsRh4_relaxed.cif,-0.0017527007,-0.114336973300468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re2OsRh4_relaxed.cif,-0.14191888,Re2OsRh4,8.571428571428571,1.3997084244475304
MatterGen-mp20-base,PrTmPd3_relaxed.cif,-0.0003921911,-1.17593446061962,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrTmPd3_relaxed.cif,-0.92047226,PrTmPd3,6.8,1.469693845669907
MatterGen-mp20-base,Rb3GaF5_relaxed.cif,0.9996078,-2.201960596387673,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3GaF5_relaxed.cif,-2.9677756,Rb3GaF5,3.111111111111111,1.9116278371205837
MatterGen-mp20-base,Pr4Ni3Ge4Pt_relaxed.cif,-0.0011934638,-0.0775689624543307,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4Ni3Ge4Pt_relaxed.cif,-0.83928263,Pr4Ni3Ge4Pt,6.0,4.242640687119285
MatterGen-mp20-base,Re3HO12_relaxed.cif,0.99798036,-1.229523380046927,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re3HO12_relaxed.cif,-1.7955577,Re3HO12,1.5,0.9354143466934853
MatterGen-mp20-base,PPd7_relaxed.cif,-0.00018095225,-1.242659825994641,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PPd7_relaxed.cif,-0.26082486,PPd7,3.75,3.418698582794336
MatterGen-mp20-base,Pr4Ga3_relaxed.cif,-0.0007563941,-0.0253402996886231,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4Ga3_relaxed.cif,-0.50187266,Pr4Ga3,3.357142857142857,1.3420210162897097
MatterGen-mp20-base,Rb2NiBr4_relaxed.cif,0.9101261,-0.0916626198228689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NiBr4_relaxed.cif,-1.2515846,Rb2NiBr4,4.285714285714286,3.3685217493004562
MatterGen-mp20-base,Rb3NbCl6_relaxed.cif,-0.004871033,-0.9891070483033486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3NbCl6_relaxed.cif,-2.046486,Rb3NbCl6,2.8,2.227105745132009
MatterGen-mp20-base,Pt5Pb3S_relaxed.cif,-0.00089549646,-0.0364621308708246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pt5Pb3S_relaxed.cif,-0.2666372,Pt5Pb3S,3.3333333333333335,2.211083193570267
MatterGen-mp20-base,Rb3IrF6_relaxed.cif,1.0035601,-5.401078154213793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3IrF6_relaxed.cif,-2.5474565,Rb3IrF6,3.0,2.449489742783178
MatterGen-mp20-base,P4N4O3_relaxed.cif,1.0006331,-0.525748419139638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P4N4O3_relaxed.cif,-1.1641855,P4N4O3,2.5454545454545454,0.6555547773570889
MatterGen-mp20-base,RbMnS2_relaxed.cif,0.0017027184,-1.0477665377460619e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMnS2_relaxed.cif,-1.0770859,RbMnS2,4.5,1.5
MatterGen-mp20-base,Re5P6_relaxed.cif,0.000773184,-0.4402082725977236,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re5P6_relaxed.cif,-0.3569646,Re5P6,5.454545454545454,0.655554777357089
MatterGen-mp20-base,Pb3WO7_relaxed.cif,0.9975965,-0.4212529831092736,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pb3WO7_relaxed.cif,-1.7338189,Pb3WO7,2.272727272727273,1.2128785512842122
MatterGen-mp20-base,PrB8C3_relaxed.cif,-0.00076780096,-0.1799617050140499,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrB8C3_relaxed.cif,-0.22737695,PrB8C3,3.75,2.947456530637899
MatterGen-mp20-base,RhBrClF6_relaxed.cif,1.0014848,-0.4089007847837763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RhBrClF6_relaxed.cif,-1.4651533,RhBrClF6,1.6666666666666667,1.247219128924647
MatterGen-mp20-base,PrDy2PbN_relaxed.cif,-0.0017972514,-6.206153559368094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrDy2PbN_relaxed.cif,-1.079372,PrDy2PbN,4.8,3.919183588453085
MatterGen-mp20-base,Pd2Se3Br_relaxed.cif,0.99925184,-0.9251884560949002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd2Se3Br_relaxed.cif,-0.55385447,Pd2Se3Br,4.0,1.4142135623730951
MatterGen-mp20-base,Rh3W_relaxed.cif,-0.0022942983,-4.755084557206575,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rh3W_relaxed.cif,-0.13336636,Rh3W,8.0,0.0
MatterGen-mp20-base,PrSbPd2_relaxed.cif,-0.00078167766,-1.4157525324206957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSbPd2_relaxed.cif,-0.72429955,PrSbPd2,8.0,0.0
MatterGen-mp20-base,Rb2OsBr6_relaxed.cif,-0.00096066296,-2.859805853797889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2OsBr6_relaxed.cif,-1.1698093,Rb2OsBr6,4.0,4.546060565661952
MatterGen-mp20-base,Pr2Bi3(SbRh)2_relaxed.cif,-0.00077348575,-0.0255586460310936,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Bi3(SbRh)2_relaxed.cif,-0.70838165,Pr2Bi3(SbRh)2,5.444444444444445,4.271640619275797
MatterGen-mp20-base,Pr9Sb5Pd_relaxed.cif,-0.0006196201,-6.172950986467908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr9Sb5Pd_relaxed.cif,-1.0009685,Pr9Sb5Pd,4.666666666666667,2.4675674031095665
MatterGen-mp20-base,RbCoCl2_relaxed.cif,0.5790392,-1.0549115405449989e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCoCl2_relaxed.cif,-1.363677,RbCoCl2,5.5,4.9749371855331
MatterGen-mp20-base,Rb2HgAsSeO5_relaxed.cif,0.9965639,-0.1286507443761601,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2HgAsSeO5_relaxed.cif,-1.5232797,Rb2HgAsSeO5,2.0,1.1832159566199232
MatterGen-mp20-base,Rb3AuSeS_relaxed.cif,0.9972397,-0.02619187353716,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3AuSeS_relaxed.cif,-1.095265,Rb3AuSeS,3.0,1.8257418583505538
MatterGen-mp20-base,RbCaBiBrF4_relaxed.cif,1.0002187,-1.7676182120673234,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCaBiBrF4_relaxed.cif,-3.0480726,RbCaBiBrF4,3.375,1.996089927833914
MatterGen-mp20-base,Pr2Tm(CdSe3)2_relaxed.cif,0.9987581,-0.5056867606066054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Tm(CdSe3)2_relaxed.cif,-1.6395966,Pr2Tm(CdSe3)2,4.090909090909091,1.443137078762504
MatterGen-mp20-base,PrSiGe3_relaxed.cif,-0.0002539009,-0.7297040432848643,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSiGe3_relaxed.cif,-0.35081953,PrSiGe3,5.2,5.5641710972974225
MatterGen-mp20-base,Pr2ErAlN_relaxed.cif,-0.00065719336,-2.237445064480959,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2ErAlN_relaxed.cif,-0.8559996,Pr2ErAlN,4.2,1.469693845669907
MatterGen-mp20-base,RbZn2O4_relaxed.cif,-0.001322981,-1.573470599908108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbZn2O4_relaxed.cif,-1.1735135,RbZn2O4,4.0,2.2677868380553634
MatterGen-mp20-base,PrNd(MnSi)4_relaxed.cif,-0.00059357285,-1.6318729091643296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNd(MnSi)4_relaxed.cif,-0.54039055,PrNd(MnSi)4,6.6,4.715930449020639
MatterGen-mp20-base,PrSmSb7Pt3_relaxed.cif,-0.0008936301,-1.4342246003148538,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSmSb7Pt3_relaxed.cif,-0.5060245,PrSmSb7Pt3,7.5,2.8431203515386634
MatterGen-mp20-base,PrGe4_relaxed.cif,-0.0005437955,-0.8977922671154063,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGe4_relaxed.cif,-0.3284229,PrGe4,4.8,3.1240998703626617
MatterGen-mp20-base,Pr4Ni3Pb5_relaxed.cif,-0.0009697974,-0.0149868528016902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4Ni3Pb5_relaxed.cif,-0.42511067,Pr4Ni3Pb5,5.0,3.2914029430219167
MatterGen-mp20-base,Pr(Pd3S2)3_relaxed.cif,0.00012857467,-6.198726139895849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(Pd3S2)3_relaxed.cif,-0.80379915,Pr(Pd3S2)3,3.5,1.0
MatterGen-mp20-base,RbSnGeH_relaxed.cif,0.997421,-0.1923541570249266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSnGeH_relaxed.cif,-0.22737052,RbSnGeH,2.0,1.0
MatterGen-mp20-base,PrAgAu2_relaxed.cif,-0.00029566884,-0.7418590284100012,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrAgAu2_relaxed.cif,-0.55106604,PrAgAu2,8.0,0.0
MatterGen-mp20-base,RbNaAu2_relaxed.cif,-0.0032981038,-0.5997356722779102,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaAu2_relaxed.cif,-0.32755435,RbNaAu2,5.5,2.345207879911715
MatterGen-mp20-base,Pd7Pb5_relaxed.cif,-0.0011115596,-0.0091605489777566,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd7Pb5_relaxed.cif,-0.253463,Pd7Pb5,7.75,1.5877132402714709
MatterGen-mp20-base,Rb3BiCl5_relaxed.cif,1.0000207,-2.3079008240283945,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3BiCl5_relaxed.cif,-1.9444177,Rb3BiCl5,2.7777777777777777,1.9876159799998132
MatterGen-mp20-base,Sc2ZnCd_relaxed.cif,-0.0014563948,-6.270386522054823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2ZnCd_relaxed.cif,-0.31555504,Sc2ZnCd,8.0,0.0
MatterGen-mp20-base,Rb2LaCo2N7_relaxed.cif,-0.0008180365,-1.1296902989339266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2LaCo2N7_relaxed.cif,-0.28152096,Rb2LaCo2N7,2.25,1.0897247358851685
MatterGen-mp20-base,Re2Ni_relaxed.cif,-0.0019774288,-4.3057159113337694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re2Ni_relaxed.cif,-0.082208246,Re2Ni,12.0,0.0
MatterGen-mp20-base,Rb7Bi2_relaxed.cif,-0.0022494495,-0.0477062389787913,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb7Bi2_relaxed.cif,-0.30739433,Rb7Bi2,7.555555555555555,2.543449587168799
MatterGen-mp20-base,Pr(SiRh)2_relaxed.cif,0.0008610375,-1.087022634054677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(SiRh)2_relaxed.cif,-1.0610242,Pr(SiRh)2,6.8,4.621688003316537
MatterGen-mp20-base,PrCd2Hg_relaxed.cif,-0.002316609,-0.0264780106179642,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCd2Hg_relaxed.cif,-0.36573362,PrCd2Hg,10.0,1.224744871391589
MatterGen-mp20-base,Pr2InNi_relaxed.cif,-0.00090748817,-0.8511768157173869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2InNi_relaxed.cif,-0.37091726,Pr2InNi,5.5,3.640054944640259
MatterGen-mp20-base,Sc2Al2C2SO_relaxed.cif,0.0009986684,-0.3217489093237336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2Al2C2SO_relaxed.cif,-1.5122794,Sc2Al2C2SO,4.0,1.224744871391589
MatterGen-mp20-base,Re2Si_relaxed.cif,-0.0015271939,-9.482353996309345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re2Si_relaxed.cif,-0.23432842,Re2Si,8.0,0.0
MatterGen-mp20-base,PrBO3_relaxed.cif,1.0017229,-0.906205749233468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrBO3_relaxed.cif,-3.4268227,PrBO3,2.4,1.9595917942265424
MatterGen-mp20-base,Pr3Eu_relaxed.cif,-0.000842344,-6.66951085168899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Eu_relaxed.cif,0.0615014,Pr3Eu,12.0,0.0
MatterGen-mp20-base,RbCu(HO2)2_relaxed.cif,0.9982983,-0.5205873878294983,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCu(HO2)2_relaxed.cif,-0.98133206,RbCu(HO2)2,2.125,1.7633419974582356
MatterGen-mp20-base,PrGdC2_relaxed.cif,-0.00020211563,-1.1973490698622993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGdC2_relaxed.cif,0.105181575,PrGdC2,6.0,0.0
MatterGen-mp20-base,Re3P4OsRu2_relaxed.cif,-0.0008508302,-0.0941747159394256,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re3P4OsRu2_relaxed.cif,-0.40676618,Re3P4OsRu2,4.2,1.7204650534085253
MatterGen-mp20-base,Sc3Ge4Pd5_relaxed.cif,-0.00014642999,-1.1205879897643805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Ge4Pd5_relaxed.cif,-0.8209381,Sc3Ge4Pd5,5.083333333333333,2.43099202430247
MatterGen-mp20-base,Ni3B3Ir2_relaxed.cif,-0.0019506104,-0.021180059453765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni3B3Ir2_relaxed.cif,-0.3106838,Ni3B3Ir2,4.625,1.8666480653835098
MatterGen-mp20-base,RbNa4Mn3O8_relaxed.cif,0.99798,-0.0886794926592496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNa4Mn3O8_relaxed.cif,-1.8866683,RbNa4Mn3O8,2.9375,1.3448396744593758
MatterGen-mp20-base,Re5Si3_relaxed.cif,-0.0015693903,-9.480623954055753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re5Si3_relaxed.cif,-0.28817248,Re5Si3,8.0,0.0
MatterGen-mp20-base,PrSm2Ho_relaxed.cif,-0.0006972924,-0.1763656228319592,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSm2Ho_relaxed.cif,0.019629374,PrSm2Ho,12.0,0.0
MatterGen-mp20-base,Pr2AlCuSi2_relaxed.cif,-0.00033836067,-0.0757605172752627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2AlCuSi2_relaxed.cif,-0.6618502,Pr2AlCuSi2,6.0,4.242640687119285
MatterGen-mp20-base,PbS2O7_relaxed.cif,0.9971993,-1.409369297314435,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PbS2O7_relaxed.cif,-1.8168437,PbS2O7,2.0,1.5491933384829668
MatterGen-mp20-base,Rb2H4N5_relaxed.cif,1.0001279,-0.1236513485783026,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2H4N5_relaxed.cif,-0.38781804,Rb2H4N5,2.3636363636363638,2.267266166061805
MatterGen-mp20-base,RbCa2Fe3HO8_relaxed.cif,0.9991237,-0.26784803779495,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCa2Fe3HO8_relaxed.cif,-2.0593803,RbCa2Fe3HO8,2.7333333333333334,1.6918103387266026
MatterGen-mp20-base,RbLi(SeF4)2_relaxed.cif,0.9989946,-0.5542097341456356,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLi(SeF4)2_relaxed.cif,-2.3790886,RbLi(SeF4)2,2.5833333333333335,1.7539637649874324
MatterGen-mp20-base,Rb3MnSbCI6_relaxed.cif,0.99799705,-0.1298365632927766,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3MnSbCI6_relaxed.cif,-0.9917736,Rb3MnSbCI6,1.8333333333333333,1.3437096247164249
MatterGen-mp20-base,RbW5(O6F)2_relaxed.cif,0.0006582886,-2.878960308688582,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbW5(O6F)2_relaxed.cif,-2.1923785,RbW5(O6F)2,2.9,1.7291616465790582
MatterGen-mp20-base,RbCoO3_relaxed.cif,0.9990337,-0.9364045954885184,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCoO3_relaxed.cif,-1.1825892,RbCoO3,3.4,3.0066592756745814
MatterGen-mp20-base,RbLiAlF7_relaxed.cif,1.0002197,-0.158715289525388,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLiAlF7_relaxed.cif,-2.919045,RbLiAlF7,3.3,2.2825424421026654
MatterGen-mp20-base,Sc2CoRh_relaxed.cif,-0.0011320524,-8.852604472407171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2CoRh_relaxed.cif,-0.67641485,Sc2CoRh,8.0,0.0
MatterGen-mp20-base,NiBi4Pd2Pt2S3_relaxed.cif,-0.0021102019,-0.0346035856815717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiBi4Pd2Pt2S3_relaxed.cif,-0.5673058,NiBi4Pd2Pt2S3,2.8333333333333335,1.2133516482134197
MatterGen-mp20-base,RbCuO2_relaxed.cif,-0.0005060546,-0.6092321305233186,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCuO2_relaxed.cif,-1.2473421,RbCuO2,3.25,1.479019945774904
MatterGen-mp20-base,Sc3Ga5Co2_relaxed.cif,-0.0008260682,-9.820993871275014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Ga5Co2_relaxed.cif,-0.54508924,Sc3Ga5Co2,5.2,3.0594117081556713
MatterGen-mp20-base,RbNaWCl7_relaxed.cif,0.9991648,-0.1565397669074628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaWCl7_relaxed.cif,-1.7003391,RbNaWCl7,2.0,1.6733200530681511
MatterGen-mp20-base,Ni3As(OF)4_relaxed.cif,1.0013872,-0.1930977199600459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni3As(OF)4_relaxed.cif,-1.7104968,Ni3As(OF)4,2.5833333333333335,1.440968038815882
MatterGen-mp20-base,Rb2CO2_relaxed.cif,0.9982754,-0.537118610538977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CO2_relaxed.cif,-1.615828,Rb2CO2,3.6,2.8
MatterGen-mp20-base,Rb4GeCl6_relaxed.cif,0.9987588,-0.5659715636847185,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4GeCl6_relaxed.cif,-2.0279815,Rb4GeCl6,3.727272727272727,1.8630819574471997
MatterGen-mp20-base,NiH7O6_relaxed.cif,0.9968704,-0.2091205144959072,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiH7O6_relaxed.cif,-1.0682689,NiH7O6,1.4285714285714286,1.2936264483053455
MatterGen-mp20-base,Pr8OsI11_relaxed.cif,-0.00066516176,-0.0025049040556472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr8OsI11_relaxed.cif,-1.3313993,Pr8OsI11,3.55,1.7741194999210173
MatterGen-mp20-base,RbBa6LiSi4_relaxed.cif,-0.0008587353,-0.0469028646795936,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBa6LiSi4_relaxed.cif,-0.2141645,RbBa6LiSi4,2.75,1.689427911059441
MatterGen-mp20-base,Rb2LiSbICl5_relaxed.cif,0.9987376,-0.080000198933248,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2LiSbICl5_relaxed.cif,-1.806242,Rb2LiSbICl5,2.1,1.374772708486752
MatterGen-mp20-base,PrY2Al2Cu7_relaxed.cif,0.00050885975,4.7502639428166174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrY2Al2Cu7_relaxed.cif,-0.338668,PrY2Al2Cu7,6.333333333333333,1.3123346456686351
MatterGen-mp20-base,PrNd(InNi2)2_relaxed.cif,-0.00059414655,-8.517663031944834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNd(InNi2)2_relaxed.cif,-0.379371,PrNd(InNi2)2,6.5,0.5
MatterGen-mp20-base,SbAsS3_relaxed.cif,0.9986893,-0.5263629152408982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbAsS3_relaxed.cif,-0.43920586,SbAsS3,2.4,0.4898979485566356
MatterGen-mp20-base,RbCrCoF7_relaxed.cif,1.0007905,-0.4061121798566393,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCrCoF7_relaxed.cif,-2.7075784,RbCrCoF7,2.2,1.2489995996796797
MatterGen-mp20-base,Rb2Li2TbSbO6_relaxed.cif,0.9988049,-0.2678747652561107,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Li2TbSbO6_relaxed.cif,-2.4030685,Rb2Li2TbSbO6,2.8333333333333335,1.404358295529393
MatterGen-mp20-base,Sc2Si5Ni3_relaxed.cif,-0.00065390766,-7.343821528598021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2Si5Ni3_relaxed.cif,-0.7235385,Sc2Si5Ni3,6.4,3.3823069050575527
MatterGen-mp20-base,Pd2AuBr8_relaxed.cif,0.997792,-0.0299005499902681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd2AuBr8_relaxed.cif,-0.56716,Pd2AuBr8,2.5454545454545454,1.4373989364401725
MatterGen-mp20-base,PrCu5Sn4_relaxed.cif,0.00031817704,-0.031364522102861,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCu5Sn4_relaxed.cif,-0.23360234,PrCu5Sn4,6.3,1.4866068747318506
MatterGen-mp20-base,Pb2(SeO3)3_relaxed.cif,0.9968815,-1.2754936549326366,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pb2(SeO3)3_relaxed.cif,-1.3656342,Pb2(SeO3)3,1.7857142857142858,1.0809104250301111
MatterGen-mp20-base,SbPbO2_relaxed.cif,0.9965173,-1.113410335566282,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbPbO2_relaxed.cif,-1.4736198,SbPbO2,2.0,0.7071067811865476
MatterGen-mp20-base,Pr2YH_relaxed.cif,-0.00021284446,-1.0702401036134037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2YH_relaxed.cif,-0.24125537,Pr2YH,6.0,3.6742346141747673
MatterGen-mp20-base,RhSO_relaxed.cif,0.00071483105,-0.0500276169315352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RhSO_relaxed.cif,-0.95501304,RhSO,3.5,1.5
MatterGen-mp20-base,Ni9B2P5_relaxed.cif,-0.0008863583,-2.058549419698541,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni9B2P5_relaxed.cif,-0.4007306,Ni9B2P5,4.9375,1.8864235340983213
MatterGen-mp20-base,PbAu3_relaxed.cif,0.0011440217,-0.6238965351518333,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PbAu3_relaxed.cif,0.02453892,PbAu3,12.0,0.0
MatterGen-mp20-base,Sb(OsO4)2_relaxed.cif,0.016466279,-0.4450020306794211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb(OsO4)2_relaxed.cif,-1.5027874,Sb(OsO4)2,1.8181818181818181,1.0285189544531599
MatterGen-mp20-base,SbRh2W_relaxed.cif,-0.001081299,-2.2047976595492846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbRh2W_relaxed.cif,0.10493082,SbRh2W,10.0,0.0
MatterGen-mp20-base,Rb3MnF6_relaxed.cif,1.0011623,-0.6513505964532823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3MnF6_relaxed.cif,-2.9920518,Rb3MnF6,3.0,2.569046515733026
MatterGen-mp20-base,RbTi(CuO2)2_relaxed.cif,0.9997314,-0.5147781807572308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTi(CuO2)2_relaxed.cif,-2.0121188,RbTi(CuO2)2,2.875,1.0532687216470449
MatterGen-mp20-base,Pd8Rh_relaxed.cif,-0.00032583624,-5.567970423886017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd8Rh_relaxed.cif,-0.012674063,Pd8Rh,12.0,0.0
MatterGen-mp20-base,Rb8YCl11_relaxed.cif,1.0007337,-0.0864140525004468,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb8YCl11_relaxed.cif,-2.378514,Rb8YCl11,3.75,1.920286436967152
MatterGen-mp20-base,Pr3Gd_relaxed.cif,-0.00063475966,-0.0049469015433617,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Gd_relaxed.cif,0.07365015,Pr3Gd,12.0,0.0
MatterGen-mp20-base,RbBaPrSiAsO7_relaxed.cif,1.0007697,-4.284280497296775,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBaPrSiAsO7_relaxed.cif,-2.8969488,RbBaPrSiAsO7,2.5833333333333335,2.0999338613923584
MatterGen-mp20-base,Pr4B3O11_relaxed.cif,1.0009228,-1.0905262494050707,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4B3O11_relaxed.cif,-3.4394941,Pr4B3O11,2.611111111111111,2.0585563681832117
MatterGen-mp20-base,PtI2_relaxed.cif,0.00034704804,9.046086141928784e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PtI2_relaxed.cif,-0.2479998,PtI2,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,RbNaO2_relaxed.cif,0.99867785,-8.983572615541765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaO2_relaxed.cif,-1.2664638,RbNaO2,3.5,2.5
MatterGen-mp20-base,Pb3I7(O2F)3_relaxed.cif,0.9987823,-0.2305171324276807,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pb3I7(O2F)3_relaxed.cif,-1.1278012,Pb3I7(O2F)3,1.5789473684210527,0.9902572485382515
MatterGen-mp20-base,RbV3O10_relaxed.cif,1.0000448,-2.660727020921414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbV3O10_relaxed.cif,-2.0745595,RbV3O10,1.9285714285714286,1.3343958351621001
MatterGen-mp20-base,RbNaNb4Tl2O12_relaxed.cif,1.0006269,-0.8879928138775142,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaNb4Tl2O12_relaxed.cif,-2.6322856,RbNaNb4Tl2O12,2.2,1.5033296378372907
MatterGen-mp20-base,Rb2(InAu)5_relaxed.cif,-0.00030568242,-6.743637196269572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2(InAu)5_relaxed.cif,-0.2836287,Rb2(InAu)5,5.5,1.6072751268321592
MatterGen-mp20-base,Rb3BiBr4O_relaxed.cif,0.99730504,-0.1760803378536306,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3BiBr4O_relaxed.cif,-1.7946324,Rb3BiBr4O,1.4444444444444444,1.2570787221094177
MatterGen-mp20-base,Pr2B7Ru3_relaxed.cif,-0.0017670654,-0.0850997973847867,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2B7Ru3_relaxed.cif,-0.520412,Pr2B7Ru3,4.583333333333333,3.8613109460676984
MatterGen-mp20-base,PrAu3_relaxed.cif,0.00050420314,-1.007479390257991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrAu3_relaxed.cif,-0.64089864,PrAu3,8.0,0.0
MatterGen-mp20-base,OsI4_relaxed.cif,0.0002517216,-5.710407672897378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/OsI4_relaxed.cif,-0.0019037575,OsI4,2.4,1.8547236990991407
MatterGen-mp20-base,Rb2PO4F_relaxed.cif,1.0013732,-0.184286007511269,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2PO4F_relaxed.cif,-2.182867,Rb2PO4F,2.625,1.653594569415369
MatterGen-mp20-base,Rb3LiTmH2O_relaxed.cif,-0.0008365512,-1.195861655540133,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3LiTmH2O_relaxed.cif,-0.91502976,Rb3LiTmH2O,3.0,1.118033988749895
MatterGen-mp20-base,NiB5W3_relaxed.cif,0.00074022263,-2.542775984475532e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiB5W3_relaxed.cif,-0.3495586,NiB5W3,4.777777777777778,3.154459903684087
MatterGen-mp20-base,Rb3As3H3O11_relaxed.cif,1.000045,-0.6465122295887763,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3As3H3O11_relaxed.cif,-1.8105148,Rb3As3H3O11,2.6,2.0099751242241783
MatterGen-mp20-base,RbSn2Hg_relaxed.cif,0.0017245635,-0.1042806298134125,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSn2Hg_relaxed.cif,-0.2285952,RbSn2Hg,4.5,0.5
MatterGen-mp20-base,PrZn3Ag2_relaxed.cif,-0.0010537691,-1.2603329703165211,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrZn3Ag2_relaxed.cif,-0.2744114,PrZn3Ag2,6.333333333333333,2.0548046676563256
MatterGen-mp20-base,PrDyZn2_relaxed.cif,-0.0015112422,-8.603466668866266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrDyZn2_relaxed.cif,-0.31339246,PrDyZn2,8.0,0.0
MatterGen-mp20-base,Re2Mo_relaxed.cif,-0.0010356605,-2.1711267228595333e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re2Mo_relaxed.cif,-0.0027137846,Re2Mo,10.666666666666666,0.4714045207910317
MatterGen-mp20-base,Rb5InAu5O9_relaxed.cif,0.9977063,-0.0250792866255767,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb5InAu5O9_relaxed.cif,-1.2245976,Rb5InAu5O9,2.4,0.9695359714832659
MatterGen-mp20-base,RbAuSe10_relaxed.cif,0.9989649,-0.0925340544938359,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbAuSe10_relaxed.cif,-0.57556397,RbAuSe10,2.3333333333333335,1.545603082582617
MatterGen-mp20-base,Pr2ReBiO8_relaxed.cif,0.9999224,-1.643354249188603,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2ReBiO8_relaxed.cif,-2.7692475,Pr2ReBiO8,2.5833333333333335,1.8911342863183696
MatterGen-mp20-base,PrHoAl2O6_relaxed.cif,1.0014522,-0.5735113286139576,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrHoAl2O6_relaxed.cif,-3.6673737,PrHoAl2O6,2.7,1.76351920885484
MatterGen-mp20-base,P3Rh7_relaxed.cif,-0.0024394803,-0.8715436674229472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P3Rh7_relaxed.cif,-0.53663576,P3Rh7,3.8,1.7776388834631178
MatterGen-mp20-base,RbSb3O5F3_relaxed.cif,0.99884295,-6.125758971968606,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSb3O5F3_relaxed.cif,-2.2370155,RbSb3O5F3,2.75,1.5877132402714709
MatterGen-mp20-base,Rb2P6IrO_relaxed.cif,0.9985473,-0.1061979368106752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2P6IrO_relaxed.cif,-0.76688397,Rb2P6IrO,2.1,1.3
MatterGen-mp20-base,Sc3NiP2_relaxed.cif,-0.000707116,-8.816871388898424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3NiP2_relaxed.cif,-1.172755,Sc3NiP2,5.333333333333333,1.8856180831641267
MatterGen-mp20-base,RbBCl3_relaxed.cif,0.9971938,-0.0448019457851826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBCl3_relaxed.cif,-1.6786711,RbBCl3,2.6,3.2000000000000006
MatterGen-mp20-base,PrGaCo9Si3B4_relaxed.cif,-0.0005601682,-1.9717306042849487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGaCo9Si3B4_relaxed.cif,-0.5136564,PrGaCo9Si3B4,4.222222222222222,1.5830896498638898
MatterGen-mp20-base,Pt3O8_relaxed.cif,-0.0015185513,-2.61678496453272e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pt3O8_relaxed.cif,-0.7348547,Pt3O8,3.272727272727273,1.7104443383842527
MatterGen-mp20-base,Sc3Cu2SiS6_relaxed.cif,1.0011104,-1.6868484009327078,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Cu2SiS6_relaxed.cif,-1.6215413,Sc3Cu2SiS6,3.8333333333333335,1.6244657241348273
MatterGen-mp20-base,PrSmCoNi9_relaxed.cif,-0.0006643124,-1.117975742970531,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSmCoNi9_relaxed.cif,-0.20630836,PrSmCoNi9,7.0,4.08248290463863
MatterGen-mp20-base,SbS3_relaxed.cif,1.0006651,-2.9972828774683182,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbS3_relaxed.cif,-0.4522459,SbS3,1.75,0.82915619758885
MatterGen-mp20-base,Rb3SrCl4_relaxed.cif,1.0000825,-1.6560036637887818,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3SrCl4_relaxed.cif,-2.3896,Rb3SrCl4,4.0,1.8708286933869707
MatterGen-mp20-base,PrC2_relaxed.cif,-0.0003887713,1.863654828392614e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrC2_relaxed.cif,-0.099261455,PrC2,4.0,4.242640687119285
MatterGen-mp20-base,Pr2SbS2_relaxed.cif,0.0050270595,-1.604382349886251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2SbS2_relaxed.cif,-1.8509114,Pr2SbS2,4.8,1.6
MatterGen-mp20-base,RbB3RuCl_relaxed.cif,-0.0031135157,-1.1009139789315756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbB3RuCl_relaxed.cif,-0.60331595,RbB3RuCl,2.8333333333333335,1.674979270186815
MatterGen-mp20-base,Sc2MnGe3_relaxed.cif,-0.0015354268,-1.0548069521119308,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2MnGe3_relaxed.cif,-0.5712045,Sc2MnGe3,5.666666666666667,1.4337208778404378
MatterGen-mp20-base,Re7Os_relaxed.cif,-0.0021143407,5.0937859670719546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re7Os_relaxed.cif,-0.035254076,Re7Os,12.0,0.0
MatterGen-mp20-base,Sb2O3F2_relaxed.cif,1.0011209,-0.438128256960291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb2O3F2_relaxed.cif,-2.0992732,Sb2O3F2,2.2857142857142856,1.577908716741037
MatterGen-mp20-base,Pr2In7Cu3_relaxed.cif,-0.00076147914,-0.5666816904775452,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2In7Cu3_relaxed.cif,-0.28920892,Pr2In7Cu3,6.416666666666667,3.01270458042087
MatterGen-mp20-base,P13Ru5_relaxed.cif,0.9987277,-1.4509615781443693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P13Ru5_relaxed.cif,-0.528963,P13Ru5,4.388888888888889,0.7556372504853025
MatterGen-mp20-base,Ni5P5W2_relaxed.cif,-9.7714365e-05,-0.0563203492119207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni5P5W2_relaxed.cif,-0.4303745,Ni5P5W2,5.333333333333333,1.1055415967851332
MatterGen-mp20-base,Sb3Pd7_relaxed.cif,-0.00052791834,-0.0048329373754032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb3Pd7_relaxed.cif,-0.4461633,Sb3Pd7,9.2,2.7129319932501077
MatterGen-mp20-base,Sc2SiOs_relaxed.cif,0.0005270988,-2.671762597169128,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2SiOs_relaxed.cif,-0.68279815,Sc2SiOs,8.0,0.0
MatterGen-mp20-base,Sc2HN_relaxed.cif,-0.0036440343,-1.8110929799600672e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2HN_relaxed.cif,-1.4104973,Sc2HN,6.0,0.0
MatterGen-mp20-base,RbNb4Ag2S8O_relaxed.cif,0.0011943877,-0.733818074538711,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNb4Ag2S8O_relaxed.cif,-1.320148,RbNb4Ag2S8O,3.75,1.25
MatterGen-mp20-base,Sc3Al5FeCo3_relaxed.cif,0.000112868845,-1.0556079515422589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Al5FeCo3_relaxed.cif,-0.53604066,Sc3Al5FeCo3,7.333333333333333,2.3570226039551585
MatterGen-mp20-base,Rb4H3C2O7_relaxed.cif,1.0000135,-2.47904510467677,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4H3C2O7_relaxed.cif,-1.883162,Rb4H3C2O7,2.3125,2.0223362109204297
MatterGen-mp20-base,Pr3B7_relaxed.cif,-0.00029259175,-2.4316200224924053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3B7_relaxed.cif,-0.4270702,Pr3B7,3.6,3.2924155266308657
MatterGen-mp20-base,Pb3WO5_relaxed.cif,0.9957906,-0.5644252803671991,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pb3WO5_relaxed.cif,-1.7071246,Pb3WO5,2.2222222222222223,1.227262335243029
MatterGen-mp20-base,RbLiFeI5_relaxed.cif,0.9976891,-1.0609122734814584,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLiFeI5_relaxed.cif,-0.9869174,RbLiFeI5,2.5,0.8660254037844386
MatterGen-mp20-base,SbAu4_relaxed.cif,-0.0006155744,-5.715569924257324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbAu4_relaxed.cif,-0.014992088,SbAu4,10.0,2.756809750418044
MatterGen-mp20-base,Pr2As3Ru2S3_relaxed.cif,0.99879944,-0.0515237373094706,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2As3Ru2S3_relaxed.cif,-1.1532438,Pr2As3Ru2S3,4.3,3.0347981810987035
MatterGen-mp20-base,PbAuN3O11_relaxed.cif,0.9980849,-1.2090014735785977,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PbAuN3O11_relaxed.cif,-0.8438517,PbAuN3O11,2.125,1.6153559979150107
MatterGen-mp20-base,Pr2Ni2P7_relaxed.cif,-0.0010679029,-0.0550247468802688,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Ni2P7_relaxed.cif,-0.80494106,Pr2Ni2P7,4.0,1.348399724926484
MatterGen-mp20-base,Rb3S2_relaxed.cif,0.9948076,-9.185599326646264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3S2_relaxed.cif,-1.0571758,Rb3S2,5.2,1.1661903789690602
MatterGen-mp20-base,Re2Cl2O5_relaxed.cif,0.9997165,4.296821698130656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re2Cl2O5_relaxed.cif,-1.8084148,Re2Cl2O5,1.3333333333333333,0.4714045207910317
MatterGen-mp20-base,Pr2Ni_relaxed.cif,-0.0010063574,-1.0256569376459e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Ni_relaxed.cif,-0.1815937,Pr2Ni,3.3333333333333335,1.9293061504650375
MatterGen-mp20-base,Pr3CoI6_relaxed.cif,1.0002295,-0.1034492554587796,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3CoI6_relaxed.cif,-1.455448,Pr3CoI6,2.2,1.077032961426901
MatterGen-mp20-base,ReO4_relaxed.cif,0.9955977,-0.2154011456556434,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/ReO4_relaxed.cif,-1.7405394,ReO4,1.4,0.8
MatterGen-mp20-base,Pr5Ga2_relaxed.cif,-0.00080014765,-0.2206226472698163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Ga2_relaxed.cif,-0.31382036,Pr5Ga2,5.857142857142857,1.7261494247992246
MatterGen-mp20-base,Pr10Ni2SnBi2_relaxed.cif,-0.0012856647,-0.0104854345687262,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr10Ni2SnBi2_relaxed.cif,-0.4320108,Pr10Ni2SnBi2,3.066666666666667,1.6110727964792764
MatterGen-mp20-base,Pr3Sn4Ir3_relaxed.cif,0.0012290105,-0.0586041047163698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Sn4Ir3_relaxed.cif,-0.73162067,Pr3Sn4Ir3,4.1,1.8138357147217055
MatterGen-mp20-base,Pr3In3Ir4_relaxed.cif,7.393956e-05,-0.0244520486746799,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3In3Ir4_relaxed.cif,-0.57288766,Pr3In3Ir4,5.0,1.4142135623730951
MatterGen-mp20-base,Rb3TeAu4_relaxed.cif,1.7777085e-05,-0.0236592070623311,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3TeAu4_relaxed.cif,-0.5090592,Rb3TeAu4,5.625,2.341874249399399
MatterGen-mp20-base,P3Rh5_relaxed.cif,-0.001970157,-1.0750300000542634,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P3Rh5_relaxed.cif,-0.64904034,P3Rh5,3.75,1.1989578808281798
MatterGen-mp20-base,Ni5SnGePtW_relaxed.cif,0.00026784837,-0.0649154453580341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni5SnGePtW_relaxed.cif,-0.20793864,Ni5SnGePtW,8.222222222222221,1.4740554623801776
MatterGen-mp20-base,Pr(NdS2)3_relaxed.cif,0.99843276,-6.824784826047623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(NdS2)3_relaxed.cif,-2.3636882,Pr(NdS2)3,5.2,1.16619037896906
MatterGen-mp20-base,PrInAu2_relaxed.cif,-6.2625855e-05,-9.6633265813422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrInAu2_relaxed.cif,-0.6377816,PrInAu2,8.0,0.0
MatterGen-mp20-base,Rb4Gd(CuSe2)3_relaxed.cif,0.9989852,-0.0261525581137382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4Gd(CuSe2)3_relaxed.cif,-1.1929942,Rb4Gd(CuSe2)3,3.5,2.2280677086403173
MatterGen-mp20-base,SbBr4_relaxed.cif,0.9993155,-9.791772948151713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbBr4_relaxed.cif,-0.63221073,SbBr4,1.6,1.2
MatterGen-mp20-base,Rb2NaH2Br_relaxed.cif,0.99810493,-0.5185971057953266,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NaH2Br_relaxed.cif,-0.8670788,Rb2NaH2Br,2.8333333333333335,1.2133516482134197
MatterGen-mp20-base,PrY2Er_relaxed.cif,-0.0009912848,-0.4778161609434416,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrY2Er_relaxed.cif,0.015877753,PrY2Er,12.0,0.0
MatterGen-mp20-base,Rb2TlCd2Hg2Se5_relaxed.cif,0.99568295,-0.0493002966509855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2TlCd2Hg2Se5_relaxed.cif,-0.83513,Rb2TlCd2Hg2Se5,3.0,1.1547005383792515
MatterGen-mp20-base,Pr7BrO12_relaxed.cif,1.0016319,-0.0348002491664915,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr7BrO12_relaxed.cif,-3.21185,Pr7BrO12,3.45,1.2835497652993437
MatterGen-mp20-base,Sc2B3Ru2_relaxed.cif,-0.0016009063,-0.1075411953227911,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2B3Ru2_relaxed.cif,-0.6879841,Sc2B3Ru2,3.5714285714285716,1.9897697538834453
MatterGen-mp20-base,RbMnH4_relaxed.cif,0.9966788,-3.799192599167099e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMnH4_relaxed.cif,-0.18807204,RbMnH4,3.3333333333333335,2.6874192494328497
MatterGen-mp20-base,Pr5Zn3O12_relaxed.cif,0.9990901,-0.7647900755178769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Zn3O12_relaxed.cif,-2.8335655,Pr5Zn3O12,3.1,2.233830790368868
MatterGen-mp20-base,Pr3ZnIn4_relaxed.cif,-0.00078551844,-0.836748149469253,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3ZnIn4_relaxed.cif,-0.4762572,Pr3ZnIn4,11.5,0.8660254037844386
MatterGen-mp20-base,Sc2GaB3Os5_relaxed.cif,-0.0017491914,-0.0335111041600943,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2GaB3Os5_relaxed.cif,-0.50284386,Sc2GaB3Os5,3.727272727272727,1.4826824027545535
MatterGen-mp20-base,Pr3In3Ru2_relaxed.cif,-0.00027850643,-0.0297905819570494,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3In3Ru2_relaxed.cif,-0.35301197,Pr3In3Ru2,3.25,1.6393596310755
MatterGen-mp20-base,PdPbSe2NO9_relaxed.cif,1.0004526,-0.7040201951967175,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PdPbSe2NO9_relaxed.cif,-1.0875926,PdPbSe2NO9,1.8571428571428572,1.0594569267279519
MatterGen-mp20-base,Pr2Al4Pd3_relaxed.cif,-0.00088356435,-0.0201189617806746,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Al4Pd3_relaxed.cif,-0.8248545,Pr2Al4Pd3,6.0,4.496912521077347
MatterGen-mp20-base,Pr3B2RuC4_relaxed.cif,-0.00018284842,-1.944868549487622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3B2RuC4_relaxed.cif,-0.32838392,Pr3B2RuC4,2.5,1.857417562100671
MatterGen-mp20-base,Rb7YO3F5_relaxed.cif,0.99998677,-0.0611630545812657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb7YO3F5_relaxed.cif,-2.6891208,Rb7YO3F5,3.75,2.1065374432940898
MatterGen-mp20-base,Rb3Au_relaxed.cif,-0.002452463,-8.864163967289334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Au_relaxed.cif,-0.29024297,Rb3Au,2.375,1.4086784586980805
MatterGen-mp20-base,RbLi2Al2Br3O4_relaxed.cif,0.9968127,-0.214570141121683,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLi2Al2Br3O4_relaxed.cif,-1.8022108,RbLi2Al2Br3O4,1.5833333333333333,0.6400954789890506
MatterGen-mp20-base,Rb4NiO4_relaxed.cif,1.0002315,-0.9920580925731496,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4NiO4_relaxed.cif,-1.2547766,Rb4NiO4,1.7777777777777777,1.1331154474650633
MatterGen-mp20-base,Pr4(CdPd)3_relaxed.cif,3.0100346e-05,-6.840829356466607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4(CdPd)3_relaxed.cif,-0.63901824,Pr4(CdPd)3,5.2,1.9390719429665317
MatterGen-mp20-base,RbMn4S5_relaxed.cif,-0.00040386245,-0.5603055972779449,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMn4S5_relaxed.cif,-1.027166,RbMn4S5,5.0,1.2649110640673518
MatterGen-mp20-base,NiTeO4_relaxed.cif,-8.185208e-05,5.4900170784520384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiTeO4_relaxed.cif,-1.290954,NiTeO4,4.0,1.4142135623730951
MatterGen-mp20-base,Rb6P3Au_relaxed.cif,0.98992705,-0.4576247654375902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6P3Au_relaxed.cif,-0.33484268,Rb6P3Au,5.0,3.872983346207417
MatterGen-mp20-base,PrAlGe_relaxed.cif,-0.00069400296,-1.145132940169915e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrAlGe_relaxed.cif,-0.6938242,PrAlGe,6.0,4.242640687119285
MatterGen-mp20-base,Sb2PRh5S4_relaxed.cif,-0.00070177764,-0.756338078889419,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb2PRh5S4_relaxed.cif,-0.7069342,Sb2PRh5S4,3.5833333333333335,0.7592027982620249
MatterGen-mp20-base,Rb2AgS_relaxed.cif,0.00022283196,-0.3630898991145325,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2AgS_relaxed.cif,-0.769354,Rb2AgS,4.25,2.277608394786075
MatterGen-mp20-base,Pr2NiBi4_relaxed.cif,-0.00092320144,-6.770630279801378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2NiBi4_relaxed.cif,-0.6332415,Pr2NiBi4,5.142857142857143,2.356060357495806
MatterGen-mp20-base,PrBRu3_relaxed.cif,-0.0019118413,4.683937139033304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrBRu3_relaxed.cif,-0.33623633,PrBRu3,4.8,3.919183588453085
MatterGen-mp20-base,Ni3As3S5_relaxed.cif,-0.00049240515,-0.1091867613633869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni3As3S5_relaxed.cif,-0.54236376,Ni3As3S5,3.4545454545454546,1.7248787237282068
MatterGen-mp20-base,PrNdCo4_relaxed.cif,-0.0023614913,-9.499944944524805e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNdCo4_relaxed.cif,-0.027020887,PrNdCo4,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Rb2(TlBr2)3_relaxed.cif,0.997959,-0.5845922233968708,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2(TlBr2)3_relaxed.cif,-1.3124254,Rb2(TlBr2)3,2.909090909090909,1.504813214295168
MatterGen-mp20-base,RbNd2P4O13_relaxed.cif,1.000349,-0.1084304682091054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNd2P4O13_relaxed.cif,-3.1173575,RbNd2P4O13,2.5,2.0124611797498106
MatterGen-mp20-base,ReRh7_relaxed.cif,-0.002746638,-4.880103556707684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/ReRh7_relaxed.cif,-0.062323973,ReRh7,12.0,0.0
MatterGen-mp20-base,Ni4HO3_relaxed.cif,0.9960613,-3.965947376794312,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni4HO3_relaxed.cif,-0.5905248,Ni4HO3,6.0,0.0
MatterGen-mp20-base,Pr2SbTe4_relaxed.cif,-0.0008013807,-0.5285239322704447,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2SbTe4_relaxed.cif,-1.1128186,Pr2SbTe4,6.857142857142857,1.4568627181693672
MatterGen-mp20-base,Pr4S7_relaxed.cif,0.9987812,-0.1864439714786681,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4S7_relaxed.cif,-2.2322118,Pr4S7,4.454545454545454,2.1046976186891317
MatterGen-mp20-base,Sc3Nb2Sb10Mo3_relaxed.cif,0.000656385,-0.0387440447748514,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Nb2Sb10Mo3_relaxed.cif,-0.46258372,Sc3Nb2Sb10Mo3,5.555555555555555,0.9558139185602919
MatterGen-mp20-base,Rb2CaIrO4_relaxed.cif,0.9964318,-1.4059173377097238e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CaIrO4_relaxed.cif,-1.910695,Rb2CaIrO4,3.75,2.277608394786075
MatterGen-mp20-base,Rb2NaI2_relaxed.cif,0.9969233,-1.4576385004384689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NaI2_relaxed.cif,-1.346682,Rb2NaI2,2.9,1.5132745950421556
MatterGen-mp20-base,Pr2H_relaxed.cif,-0.0001854226,-1.0700838215714537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2H_relaxed.cif,-0.27814522,Pr2H,4.0,1.632993161855452
MatterGen-mp20-base,RbLi2VFeSb4_relaxed.cif,-0.00067137927,-0.96188112914892,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLi2VFeSb4_relaxed.cif,-0.40239316,RbLi2VFeSb4,5.111111111111111,2.0245407953653998
MatterGen-mp20-base,Rb2MnCoSe4_relaxed.cif,-0.0010090396,-0.2135580610224436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2MnCoSe4_relaxed.cif,-0.8450892,Rb2MnCoSe4,4.0,2.449489742783178
MatterGen-mp20-base,Re5B3P2_relaxed.cif,-0.0007397197,-0.0359328464986138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re5B3P2_relaxed.cif,-0.13063,Re5B3P2,5.0,1.8439088914585775
MatterGen-mp20-base,RbTl2InCl6_relaxed.cif,0.99977875,-0.6409424964363467,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTl2InCl6_relaxed.cif,-1.6465001,RbTl2InCl6,2.7,2.147091055358389
MatterGen-mp20-base,NiPb3WO7_relaxed.cif,0.006746296,-0.7285857900352123,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiPb3WO7_relaxed.cif,-1.6400583,NiPb3WO7,2.5833333333333335,1.2555432644432805
MatterGen-mp20-base,PrDyPbS3_relaxed.cif,-0.00061249733,-0.6620065185657346,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrDyPbS3_relaxed.cif,-1.987921,PrDyPbS3,5.0,1.1547005383792515
MatterGen-mp20-base,PtRh2S_relaxed.cif,-0.0023142472,-0.2309405225302281,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PtRh2S_relaxed.cif,-0.19461673,PtRh2S,3.0,1.7320508075688772
MatterGen-mp20-base,Pr3Cu2(AgGe2)2_relaxed.cif,0.00017786399,-0.0370118086657773,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Cu2(AgGe2)2_relaxed.cif,-0.5775315,Pr3Cu2(AgGe2)2,6.363636363636363,4.354156369028381
MatterGen-mp20-base,OsSeF2_relaxed.cif,-0.0016267225,-1.5228039072012334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/OsSeF2_relaxed.cif,-1.5162499,OsSeF2,1.75,0.82915619758885
MatterGen-mp20-base,Ni4RhS8_relaxed.cif,-0.0016313791,-1.1056940371926776e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni4RhS8_relaxed.cif,-0.6633444,Ni4RhS8,4.3076923076923075,1.2015768732164085
MatterGen-mp20-base,Pr3(GeCl2)2_relaxed.cif,0.004933566,-9.315296566943125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3(GeCl2)2_relaxed.cif,-2.0054388,Pr3(GeCl2)2,3.7777777777777777,2.199887763691481
MatterGen-mp20-base,RbCo2F3_relaxed.cif,0.9989871,-1.339864262572869,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCo2F3_relaxed.cif,-1.9486665,RbCo2F3,3.0,1.4142135623730951
MatterGen-mp20-base,Pr2In2NO5_relaxed.cif,1.0013039,-0.2496155229279895,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2In2NO5_relaxed.cif,-2.4149969,Pr2In2NO5,3.2,1.6
MatterGen-mp20-base,Pr2Nd3CoPtI7_relaxed.cif,-0.00046282634,-0.0725427634103374,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Nd3CoPtI7_relaxed.cif,-1.3604637,Pr2Nd3CoPtI7,3.142857142857143,1.0594569267279519
MatterGen-mp20-base,PrErCr3O11_relaxed.cif,1.0010587,-1.356522429855728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrErCr3O11_relaxed.cif,-2.4296288,PrErCr3O11,2.125,1.653594569415369
MatterGen-mp20-base,Pr2(CoSi)3_relaxed.cif,0.0007360652,-0.0620380273995904,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2(CoSi)3_relaxed.cif,-0.69962656,Pr2(CoSi)3,6.25,4.548351349665063
MatterGen-mp20-base,PrFe(BrO)2_relaxed.cif,0.0035041496,-5.582266412914748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrFe(BrO)2_relaxed.cif,-2.2110345,PrFe(BrO)2,3.0,1.0
MatterGen-mp20-base,PbI_relaxed.cif,-0.00032433122,-1.7865960541717627,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PbI_relaxed.cif,-0.4807975,PbI,6.0,0.0
MatterGen-mp20-base,RbGdAl3O7_relaxed.cif,0.99950016,-0.1507646497806785,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbGdAl3O7_relaxed.cif,-3.2063215,RbGdAl3O7,3.3333333333333335,2.4608038433722332
MatterGen-mp20-base,NiGe4AuSeS_relaxed.cif,-0.00016701221,-0.941089523500139,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiGe4AuSeS_relaxed.cif,-0.25506625,NiGe4AuSeS,4.125,1.4523687548277813
MatterGen-mp20-base,Rb2BiSe8_relaxed.cif,0.9991393,-0.1925997467225546,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2BiSe8_relaxed.cif,-0.64178723,Rb2BiSe8,2.5454545454545454,1.776801844153824
MatterGen-mp20-base,Rb2CuHgO4_relaxed.cif,0.99443805,-1.842607775205308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CuHgO4_relaxed.cif,-0.9841615,Rb2CuHgO4,2.5,2.0615528128088303
MatterGen-mp20-base,PRu2_relaxed.cif,-0.0014186576,-0.2357274751761017,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PRu2_relaxed.cif,-0.39571804,PRu2,3.75,1.4215601757693317
MatterGen-mp20-base,RbSr2Cu(AsO3)3_relaxed.cif,0.99898076,-0.2014486176239401,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSr2Cu(AsO3)3_relaxed.cif,-2.154923,RbSr2Cu(AsO3)3,2.25,1.4361406616345072
MatterGen-mp20-base,RbBa3TlCuHg2BiO11_relaxed.cif,0.9987421,-0.378376759915061,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBa3TlCuHg2BiO11_relaxed.cif,-1.6785741,RbBa3TlCuHg2BiO11,2.2,1.630950643030009
MatterGen-mp20-base,Pr3BiSeO5_relaxed.cif,0.99914205,-1.4607239726462369,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3BiSeO5_relaxed.cif,-3.032254,Pr3BiSeO5,3.9,0.8306623862918074
MatterGen-mp20-base,Ni9P7_relaxed.cif,-0.0006589219,-0.2085575695600776,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni9P7_relaxed.cif,-0.4486963,Ni9P7,4.875,1.165922381636102
MatterGen-mp20-base,Re5Ge6_relaxed.cif,-0.00069155544,-0.5180925515317748,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re5Ge6_relaxed.cif,0.20684513,Re5Ge6,5.7272727272727275,1.5427784316797402
MatterGen-mp20-base,Rb2CuI4_relaxed.cif,0.99768436,-1.5311868790109568,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CuI4_relaxed.cif,-1.0474567,Rb2CuI4,3.7142857142857144,2.864276807966203
MatterGen-mp20-base,Rb2VO4_relaxed.cif,0.9975821,-2.7127484396988296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2VO4_relaxed.cif,-2.2589765,Rb2VO4,3.0,2.449489742783178
MatterGen-mp20-base,Rb4YCr2Cl13_relaxed.cif,1.0001298,-0.3355124025443738,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4YCr2Cl13_relaxed.cif,-2.0714574,Rb4YCr2Cl13,2.5,2.1095023109728985
MatterGen-mp20-base,Rb2NiSe5_relaxed.cif,0.9970987,-0.4836543845693479,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NiSe5_relaxed.cif,-0.79710925,Rb2NiSe5,3.5,2.1213203435596424
MatterGen-mp20-base,RbNa4AuO3F_relaxed.cif,1.0001923,-0.0553076525417672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNa4AuO3F_relaxed.cif,-1.6920595,RbNa4AuO3F,2.6,1.2
MatterGen-mp20-base,Ni6Ge5_relaxed.cif,-3.074482e-05,-0.9180244757584554,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni6Ge5_relaxed.cif,-0.2522749,Ni6Ge5,6.636363636363637,0.8813963377120598
MatterGen-mp20-base,Pr3(Ni2O5)2_relaxed.cif,0.99837637,-0.902819523032756,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3(Ni2O5)2_relaxed.cif,-2.0763001,Pr3(Ni2O5)2,3.235294117647059,1.9259653580876352
MatterGen-mp20-base,PrMnAs_relaxed.cif,-0.0019160286,-0.3929685386829988,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrMnAs_relaxed.cif,-0.73241746,PrMnAs,6.0,4.242640687119285
MatterGen-mp20-base,Pr6(ZnGe)7_relaxed.cif,-0.00070952624,-0.3881210255950622,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr6(ZnGe)7_relaxed.cif,-0.6126696,Pr6(ZnGe)7,5.25,3.191786333700926
MatterGen-mp20-base,PrIn3Pb4_relaxed.cif,-7.8603625e-05,-0.0030470254924075,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrIn3Pb4_relaxed.cif,-0.21834247,PrIn3Pb4,12.0,0.0
MatterGen-mp20-base,PrSiRh3_relaxed.cif,5.6322664e-05,-8.6357504336961e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSiRh3_relaxed.cif,-0.8218869,PrSiRh3,5.2,5.5641710972974225
MatterGen-mp20-base,P8Os3_relaxed.cif,0.99883914,-0.0557271454545402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P8Os3_relaxed.cif,-0.42880303,P8Os3,3.909090909090909,0.9958591954639383
MatterGen-mp20-base,Pr3P2Ru(RhO)2_relaxed.cif,-0.0007531494,-0.829994346215657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3P2Ru(RhO)2_relaxed.cif,-1.6228848,Pr3P2Ru(RhO)2,3.9,2.808914381037628
MatterGen-mp20-base,RbAgC3O7_relaxed.cif,0.9988556,-0.6001162355163854,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbAgC3O7_relaxed.cif,-1.6543504,RbAgC3O7,1.75,1.1636866703140785
MatterGen-mp20-base,Re3Cl8_relaxed.cif,0.99895453,-0.1016063013572055,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re3Cl8_relaxed.cif,-0.9847473,Re3Cl8,3.3636363636363638,2.05703790890632
MatterGen-mp20-base,Pt(Pb2Se3)2_relaxed.cif,0.99847984,-0.1363829255426143,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pt(Pb2Se3)2_relaxed.cif,-0.55984807,Pt(Pb2Se3)2,3.3636363636363638,1.431637795274875
MatterGen-mp20-base,PrYTmTe3_relaxed.cif,-0.00010641292,-1.1328488913224728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrYTmTe3_relaxed.cif,-1.5448959,PrYTmTe3,6.0,0.0
MatterGen-mp20-base,Rb2TlGaBr6_relaxed.cif,0.9985641,-0.7815174589747054,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2TlGaBr6_relaxed.cif,-1.5415306,Rb2TlGaBr6,4.2,4.354308211415448
MatterGen-mp20-base,RbLiCrO3_relaxed.cif,0.9841945,-0.6904261229783952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLiCrO3_relaxed.cif,-2.1044495,RbLiCrO3,3.1666666666666665,1.5723301886761005
MatterGen-mp20-base,Sc2Ti2Ge3(SeN)4_relaxed.cif,0.99709713,-0.1299713010997966,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2Ti2Ge3(SeN)4_relaxed.cif,-1.2056338,Sc2Ti2Ge3(SeN)4,2.3333333333333335,0.9428090415820634
MatterGen-mp20-base,Rb3SbO5_relaxed.cif,1.0011735,-0.4898573130981437,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3SbO5_relaxed.cif,-1.7242067,Rb3SbO5,2.4444444444444446,1.7069212773041351
MatterGen-mp20-base,Pr3Au_relaxed.cif,-0.0004326813,-1.701356518497806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Au_relaxed.cif,-0.18759212,Pr3Au,12.0,0.0
MatterGen-mp20-base,Os(IO)2_relaxed.cif,-0.0027119927,-0.0115495496457077,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Os(IO)2_relaxed.cif,-0.799927,Os(IO)2,3.2,0.9797958971132712
MatterGen-mp20-base,Rb2ScCl6_relaxed.cif,0.9965762,-0.8653178663545069,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2ScCl6_relaxed.cif,-2.3983462,Rb2ScCl6,4.0,4.546060565661952
MatterGen-mp20-base,Pr3SmPd8_relaxed.cif,-0.0010123998,-6.661868712406405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3SmPd8_relaxed.cif,-0.8406849,Pr3SmPd8,7.333333333333333,1.699673171197595
MatterGen-mp20-base,Pr5Te3As4_relaxed.cif,0.99865425,-0.0495780845278766,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Te3As4_relaxed.cif,-1.4688836,Pr5Te3As4,5.25,1.7853571071357126
MatterGen-mp20-base,PrYTeO2_relaxed.cif,1.0004921,-1.3691646494867454e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrYTeO2_relaxed.cif,-3.176215,PrYTeO2,4.4,0.7999999999999999
MatterGen-mp20-base,Rb5MoSe6_relaxed.cif,0.9967487,-0.4041565626479313,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb5MoSe6_relaxed.cif,-1.1752435,Rb5MoSe6,2.5,1.6583123951777
MatterGen-mp20-base,Pr4Fe2CI9_relaxed.cif,0.9996662,-0.1679295603719565,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4Fe2CI9_relaxed.cif,-1.2517416,Pr4Fe2CI9,1.9375,0.899218410621135
MatterGen-mp20-base,Pd4Pb2O3_relaxed.cif,-0.002584353,-0.1594999787738912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd4Pb2O3_relaxed.cif,-0.6910585,Pd4Pb2O3,2.0,0.4714045207910317
MatterGen-mp20-base,RbLiInCl7_relaxed.cif,1.0007706,-0.2296752755876986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLiInCl7_relaxed.cif,-1.6162884,RbLiInCl7,2.5,1.5
MatterGen-mp20-base,Sc2AgAu_relaxed.cif,-0.00026134774,-9.281114859410605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2AgAu_relaxed.cif,-0.554929,Sc2AgAu,8.0,0.0
MatterGen-mp20-base,P(PbO2)2_relaxed.cif,0.99831915,-0.9220361364563894,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P(PbO2)2_relaxed.cif,-2.2247508,P(PbO2)2,2.142857142857143,1.551825784457174
MatterGen-mp20-base,PrO_relaxed.cif,-0.00092292577,-1.179882598565004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrO_relaxed.cif,-3.065918,PrO,6.0,0.0
MatterGen-mp20-base,Pr3HoTe2(SeO)2_relaxed.cif,1.0005716,-0.3828332338930789,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3HoTe2(SeO)2_relaxed.cif,-2.5147974,Pr3HoTe2(SeO)2,3.9,0.9433981132056604
MatterGen-mp20-base,Pr2S2O7_relaxed.cif,1.0001127,-1.0432567220195206,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2S2O7_relaxed.cif,-2.7238762,Pr2S2O7,1.9090909090909092,1.3787046261911908
MatterGen-mp20-base,PrErN2_relaxed.cif,1.0010407,-0.0669071998191482,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrErN2_relaxed.cif,-1.6388867,PrErN2,5.5,0.5
MatterGen-mp20-base,Rb2NaTa2MnV2O10_relaxed.cif,1.0004979,-0.2168871774840193,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NaTa2MnV2O10_relaxed.cif,-2.6198363,Rb2NaTa2MnV2O10,2.9444444444444446,1.8096108305447034
MatterGen-mp20-base,PdPt2W_relaxed.cif,0.000111192465,-1.743468652076101,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PdPt2W_relaxed.cif,-0.22325683,PdPt2W,12.0,0.0
MatterGen-mp20-base,Rb2SmSb5_relaxed.cif,-0.0011626035,-0.2414010141742059,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2SmSb5_relaxed.cif,-0.3166565,Rb2SmSb5,9.5,1.6583123951777
MatterGen-mp20-base,Sc2H2O3F_relaxed.cif,1.0002822,-0.3777515054475912,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2H2O3F_relaxed.cif,-2.955961,Sc2H2O3F,2.25,2.165063509461097
MatterGen-mp20-base,PrCoH4_relaxed.cif,3.17432e-05,2.689787440825973e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCoH4_relaxed.cif,-0.5565833,PrCoH4,3.0,2.886751345948129
MatterGen-mp20-base,NiC3_relaxed.cif,-0.00036476552,-3.2777672087437395,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiC3_relaxed.cif,0.91654456,NiC3,3.0,0.0
MatterGen-mp20-base,RbBN_relaxed.cif,0.99800587,-1.4117143014259343,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBN_relaxed.cif,-0.92024446,RbBN,3.3333333333333335,1.8856180831641267
MatterGen-mp20-base,Rb3Y(CuO3)2_relaxed.cif,0.99638784,-0.1563724154402813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Y(CuO3)2_relaxed.cif,-1.8776647,Rb3Y(CuO3)2,3.1666666666666665,2.4776781245530843
MatterGen-mp20-base,RbCeTl2ZnClO5_relaxed.cif,0.99697673,-1.4447750089498703,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCeTl2ZnClO5_relaxed.cif,-1.9992728,RbCeTl2ZnClO5,2.5454545454545454,1.4373989364401725
MatterGen-mp20-base,Re9B5Os2_relaxed.cif,-0.0012552477,-0.0483430871964207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re9B5Os2_relaxed.cif,-0.17183265,Re9B5Os2,4.4375,2.8716012519150356
MatterGen-mp20-base,PrSm2Ni6Ge5_relaxed.cif,-0.0004325062,-0.0184195977361702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSm2Ni6Ge5_relaxed.cif,-0.61730397,PrSm2Ni6Ge5,6.928571428571429,3.594922723474749
MatterGen-mp20-base,RbRe3O8_relaxed.cif,-0.0014166795,-0.159207436793823,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbRe3O8_relaxed.cif,-2.060071,RbRe3O8,3.1666666666666665,2.3033791601808757
MatterGen-mp20-base,RbNaCrAgBr6_relaxed.cif,1.0009905,-0.3736777636687646,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaCrAgBr6_relaxed.cif,-1.317125,RbNaCrAgBr6,2.9,2.1656407827707715
MatterGen-mp20-base,Rb2SnOF4_relaxed.cif,1.0011901,-0.5143391469942561,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2SnOF4_relaxed.cif,-2.8158998,Rb2SnOF4,2.75,2.277608394786075
MatterGen-mp20-base,Rb3Gd_relaxed.cif,-0.0012975112,-0.1471946993966769,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Gd_relaxed.cif,0.21083066,Rb3Gd,8.0,0.0
MatterGen-mp20-base,Pr2YCoI2_relaxed.cif,0.0001119189,-0.0199275352143525,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2YCoI2_relaxed.cif,-0.9103868,Pr2YCoI2,5.0,1.4142135623730951
MatterGen-mp20-base,Rb3Mn2Zn2HO8_relaxed.cif,0.9991691,-1.3680935346531995,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Mn2Zn2HO8_relaxed.cif,-1.7961804,Rb3Mn2Zn2HO8,2.9375,2.2211694554896075
MatterGen-mp20-base,Pr2BeSi_relaxed.cif,-0.0007616952,-0.117843926230837,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2BeSi_relaxed.cif,-0.44350877,Pr2BeSi,4.25,2.277608394786075
MatterGen-mp20-base,ReWO5_relaxed.cif,0.000854671,-0.1618735270509638,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/ReWO5_relaxed.cif,-1.9080564,ReWO5,2.2857142857142856,1.2777531299998797
MatterGen-mp20-base,Sc2ZnAg2_relaxed.cif,-0.0010765493,-7.3643988113771e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2ZnAg2_relaxed.cif,-0.33366072,Sc2ZnAg2,10.0,0.0
MatterGen-mp20-base,PrBRh_relaxed.cif,-0.0012058578,-0.5986773138267127,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrBRh_relaxed.cif,-0.60456634,PrBRh,6.0,4.242640687119285
MatterGen-mp20-base,Rb5CdH5I6O_relaxed.cif,0.9956788,-1.019719629197481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb5CdH5I6O_relaxed.cif,-1.2224097,Rb5CdH5I6O,1.8888888888888888,1.5595187608464667
MatterGen-mp20-base,Pr3SmBiO10_relaxed.cif,-0.0017175227,-0.3394827110071689,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3SmBiO10_relaxed.cif,-2.8520722,Pr3SmBiO10,3.2,1.869046102516825
MatterGen-mp20-base,RbTlCl3_relaxed.cif,1.0006183,1.1337444252685749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTlCl3_relaxed.cif,-1.6735688,RbTlCl3,3.0,2.449489742783178
MatterGen-mp20-base,SF7_relaxed.cif,1.0009135,-0.6348437786132436,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SF7_relaxed.cif,-1.8897959,SF7,1.75,1.6393596310755
MatterGen-mp20-base,RbSrICl2_relaxed.cif,1.000666,-0.5258228777640459,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSrICl2_relaxed.cif,-2.4002821,RbSrICl2,2.8,0.9797958971132712
MatterGen-mp20-base,RbMn3Se2_relaxed.cif,-0.0021947846,-1.828588102830952,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMn3Se2_relaxed.cif,-0.5503881,RbMn3Se2,5.666666666666667,1.247219128924647
MatterGen-mp20-base,Rb2CoNiCl5_relaxed.cif,0.998839,-0.3148610004152906,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CoNiCl5_relaxed.cif,-1.5673724,Rb2CoNiCl5,2.888888888888889,1.9116278371205837
MatterGen-mp20-base,Pb2Se2F3_relaxed.cif,0.999002,-1.730957515482272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pb2Se2F3_relaxed.cif,-1.8907515,Pb2Se2F3,2.142857142857143,0.989743318610787
MatterGen-mp20-base,Sc3Al3NiSn4_relaxed.cif,0.0001546815,-0.0870175872239674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Al3NiSn4_relaxed.cif,-0.4787708,Sc3Al3NiSn4,6.636363636363637,4.162008415367127
MatterGen-mp20-base,Pr5Zr3Sb10_relaxed.cif,-0.0009978861,-2.249756879843489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Zr3Sb10_relaxed.cif,-1.0103098,Pr5Zr3Sb10,6.0,0.0
MatterGen-mp20-base,Rb2(PO3)3_relaxed.cif,1.0028979,-0.8439445679670804,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2(PO3)3_relaxed.cif,-2.6232126,Rb2(PO3)3,2.4285714285714284,1.8789923482808435
MatterGen-mp20-base,PrGaNi6_relaxed.cif,-0.0009180084,-0.7960125912428442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGaNi6_relaxed.cif,-0.19246224,PrGaNi6,7.0,3.3166247903554
MatterGen-mp20-base,PrNd2ReO8_relaxed.cif,0.99992466,-0.8866012416450446,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNd2ReO8_relaxed.cif,-3.1805863,PrNd2ReO8,2.4166666666666665,1.2555432644432805
MatterGen-mp20-base,Sc2IO3_relaxed.cif,1.0019327,-0.6271476253114726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2IO3_relaxed.cif,-2.9870613,Sc2IO3,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,Pr3CuO6_relaxed.cif,0.99916196,-0.5752324137247223,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3CuO6_relaxed.cif,-3.046015,Pr3CuO6,3.3,2.0760539492026693
MatterGen-mp20-base,RbAlF3_relaxed.cif,1.0004203,-0.9441752054133362,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbAlF3_relaxed.cif,-3.3454535,RbAlF3,2.5,1.9621416870348585
MatterGen-mp20-base,PrW2O7_relaxed.cif,0.9991386,-0.3982812851322015,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrW2O7_relaxed.cif,-2.6153657,PrW2O7,1.9,0.9433981132056604
MatterGen-mp20-base,Rb2CeCuBr6_relaxed.cif,0.9975692,-0.7262390060256004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CeCuBr6_relaxed.cif,-1.7705476,Rb2CeCuBr6,4.8,3.919183588453085
MatterGen-mp20-base,RuBr4_relaxed.cif,-0.0036036372,-0.2752997759166021,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RuBr4_relaxed.cif,-0.6039693,RuBr4,2.4,1.8547236990991407
MatterGen-mp20-base,Rb3PtF6_relaxed.cif,1.0007122,-1.0052877204672903,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3PtF6_relaxed.cif,-2.55946,Rb3PtF6,2.8,2.2715633383201097
MatterGen-mp20-base,NiBH2_relaxed.cif,-0.002989035,-8.587263858057515,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiBH2_relaxed.cif,-0.009745225,NiBH2,1.5,0.5
MatterGen-mp20-base,PrPH_relaxed.cif,0.00052404404,-3.4227956782118985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrPH_relaxed.cif,-0.98229563,PrPH,2.0,0.0
MatterGen-mp20-base,Rb2TlHg2TeBr4_relaxed.cif,0.996773,-0.1091020043084454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2TlHg2TeBr4_relaxed.cif,-1.263552,Rb2TlHg2TeBr4,2.1,0.9433981132056604
MatterGen-mp20-base,P3Os_relaxed.cif,1.0008734,-0.0523577651552722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P3Os_relaxed.cif,-0.32432508,P3Os,3.9166666666666665,0.9537935951882998
MatterGen-mp20-base,PrAl3VFe7_relaxed.cif,-0.00060608983,-0.8697546402985553,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrAl3VFe7_relaxed.cif,-0.21600929,PrAl3VFe7,6.25,2.419538523492996
MatterGen-mp20-base,Pr3Fe2Si3C2_relaxed.cif,3.8817525e-06,-0.1615537120309443,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Fe2Si3C2_relaxed.cif,-0.51251185,Pr3Fe2Si3C2,2.4,1.2806248474865698
MatterGen-mp20-base,RbTmO3_relaxed.cif,0.00029562786,-2.904766732058736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTmO3_relaxed.cif,-2.4014382,RbTmO3,4.8,3.919183588453085
MatterGen-mp20-base,Pr2Ho(FeGe2)3_relaxed.cif,-0.00015047193,-0.7710513919693203,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Ho(FeGe2)3_relaxed.cif,-0.56352854,Pr2Ho(FeGe2)3,5.166666666666667,4.199867722784718
MatterGen-mp20-base,Rb7CoI8_relaxed.cif,0.9976995,-0.2113811490802916,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb7CoI8_relaxed.cif,-1.2501851,Rb7CoI8,4.75,1.9525624189766635
MatterGen-mp20-base,PrFe15CoC3_relaxed.cif,-0.0004969016,-2.154610283009684e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrFe15CoC3_relaxed.cif,0.03891459,PrFe15CoC3,3.4,2.727636339397171
MatterGen-mp20-base,PrTm_relaxed.cif,-0.0006208196,-0.3423804924588472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrTm_relaxed.cif,0.017856866,PrTm,12.0,0.0
MatterGen-mp20-base,Pb3CN8_relaxed.cif,0.998178,-0.4584729759953227,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pb3CN8_relaxed.cif,0.32683578,Pb3CN8,1.75,0.82915619758885
MatterGen-mp20-base,Pr3CuCl2O5_relaxed.cif,0.9966284,-0.6665515528223361,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3CuCl2O5_relaxed.cif,-2.9227138,Pr3CuCl2O5,3.272727272727273,1.6564424689353272
MatterGen-mp20-base,RbYbCl3_relaxed.cif,-0.00025878102,-0.0470052333714987,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbYbCl3_relaxed.cif,-2.6511662,RbYbCl3,4.0,2.5298221281347035
MatterGen-mp20-base,Rb2NaCeCl6_relaxed.cif,1.0008155,-1.4190919748486317,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NaCeCl6_relaxed.cif,-2.4224994,Rb2NaCeCl6,4.8,3.919183588453085
MatterGen-mp20-base,Rb2(HgTe)3_relaxed.cif,0.99901307,-0.2503163486445489,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2(HgTe)3_relaxed.cif,-0.63230073,Rb2(HgTe)3,4.25,1.6393596310755
MatterGen-mp20-base,Pr3ScHgIO6_relaxed.cif,1.0003086,-3.723115524793868,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3ScHgIO6_relaxed.cif,-3.1826355,Pr3ScHgIO6,3.3333333333333335,1.7950549357115013
MatterGen-mp20-base,Pr8Mg_relaxed.cif,-0.00012338161,-6.907562760050243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr8Mg_relaxed.cif,0.016192377,Pr8Mg,6.888888888888889,1.852592444503674
MatterGen-mp20-base,PRuRhBr5_relaxed.cif,-0.0019940957,-0.9154944584555272,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PRuRhBr5_relaxed.cif,-0.75141823,PRuRhBr5,1.875,0.5994789404140899
MatterGen-mp20-base,RbMn2S4Br_relaxed.cif,0.0014539994,-1.0394200448812698,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMn2S4Br_relaxed.cif,-1.1606581,RbMn2S4Br,4.5,1.5
MatterGen-mp20-base,RbHfSb2_relaxed.cif,0.00061269104,-2.8139026754112572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbHfSb2_relaxed.cif,-0.5669726,RbHfSb2,4.5,1.5
MatterGen-mp20-base,PrNd4Sm9Co5Sn_relaxed.cif,-0.00042252988,-0.0213431312582341,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNd4Sm9Co5Sn_relaxed.cif,-0.15276462,PrNd4Sm9Co5Sn,2.85,1.851350858157362
MatterGen-mp20-base,RbTlFeF7_relaxed.cif,0.9996462,-0.9303520244544302,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTlFeF7_relaxed.cif,-2.5826209,RbTlFeF7,2.5,2.29128784747792
MatterGen-mp20-base,PrCuO2_relaxed.cif,1.0001312,-2.2315312603803106e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCuO2_relaxed.cif,-2.5619202,PrCuO2,2.5,2.0615528128088303
MatterGen-mp20-base,RbBrCl_relaxed.cif,0.9982939,-4.203858244865278,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBrCl_relaxed.cif,-1.4993004,RbBrCl,3.1666666666666665,1.0671873729054748
MatterGen-mp20-base,PrSb2_relaxed.cif,-0.0010876097,-0.0273898369303261,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSb2_relaxed.cif,-0.94099164,PrSb2,6.0,3.559026084010437
MatterGen-mp20-base,Pr2Ni4B3_relaxed.cif,-0.0025647953,-0.9602666408343412,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Ni4B3_relaxed.cif,-0.49146336,Pr2Ni4B3,3.888888888888889,2.6851213274654606
MatterGen-mp20-base,PrHg3_relaxed.cif,-0.0023400113,-1.1318558523334286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrHg3_relaxed.cif,-0.38526136,PrHg3,12.0,0.0
MatterGen-mp20-base,RbPbO3_relaxed.cif,0.0016187988,-1.1596491962075373,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbPbO3_relaxed.cif,-1.2742655,RbPbO3,4.8,3.919183588453085
MatterGen-mp20-base,P2OsO8_relaxed.cif,-0.0025983304,-1.0831687211353134,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P2OsO8_relaxed.cif,-2.0822194,P2OsO8,2.0,1.7056057308448835
MatterGen-mp20-base,Rb2NaYCl6_relaxed.cif,1.000246,-1.2912948042898251,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NaYCl6_relaxed.cif,-2.4613583,Rb2NaYCl6,4.8,3.919183588453085
MatterGen-mp20-base,Pr2NiRu3_relaxed.cif,-0.0015707538,-8.61706950599361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2NiRu3_relaxed.cif,-0.19676252,Pr2NiRu3,9.333333333333334,4.714045207910316
MatterGen-mp20-base,RbNaDy3LuBr12_relaxed.cif,0.9979675,-0.05633426374267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaDy3LuBr12_relaxed.cif,-2.107074,RbNaDy3LuBr12,3.388888888888889,1.6034299655179791
MatterGen-mp20-base,PdAu2SeICl5_relaxed.cif,1.0001203,-0.0801595790649201,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PdAu2SeICl5_relaxed.cif,-0.6985799,PdAu2SeICl5,1.8,0.8717797887081348
MatterGen-mp20-base,RbInSe2_relaxed.cif,0.99659467,-2.7611295870472264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbInSe2_relaxed.cif,-0.9427327,RbInSe2,4.5,1.5
MatterGen-mp20-base,P3Ru5_relaxed.cif,-0.0012224577,-1.3089322229211628,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P3Ru5_relaxed.cif,-0.40128446,P3Ru5,4.5,1.5811388300841898
MatterGen-mp20-base,Pr(Al8Co)2_relaxed.cif,-0.00016629696,-6.405163593723848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(Al8Co)2_relaxed.cif,-0.2675379,Pr(Al8Co)2,7.947368421052632,2.258869866723677
MatterGen-mp20-base,Sb2F9_relaxed.cif,1.0027566,-1.3817613952252286,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb2F9_relaxed.cif,-2.6466572,Sb2F9,1.6363636363636365,1.4937887931959075
MatterGen-mp20-base,Sc2Rh3_relaxed.cif,-0.0010040998,-0.4501013008269881,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2Rh3_relaxed.cif,-0.8293625,Sc2Rh3,3.6,1.3564659966250538
MatterGen-mp20-base,Rb3W3O8_relaxed.cif,0.99631894,-1.981531693149506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3W3O8_relaxed.cif,-2.0203006,Rb3W3O8,3.2857142857142856,1.5779087167410375
MatterGen-mp20-base,Pr2Pd3Pb5_relaxed.cif,-0.0008045696,-0.638723561314411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Pd3Pb5_relaxed.cif,-0.46383572,Pr2Pd3Pb5,7.4,2.6907248094147422
MatterGen-mp20-base,Pr2SiAsS6_relaxed.cif,0.9988073,-0.1227055741120456,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2SiAsS6_relaxed.cif,-1.5852019,Pr2SiAsS6,2.6,2.4166091947189146
MatterGen-mp20-base,Rb2AgICl6_relaxed.cif,1.0003321,-0.0137460011149739,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2AgICl6_relaxed.cif,-1.3231275,Rb2AgICl6,2.4,2.009975124224178
MatterGen-mp20-base,Sc(CuS)3_relaxed.cif,1.0019897,-0.0487963091100375,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc(CuS)3_relaxed.cif,-1.037265,Sc(CuS)3,4.142857142857143,1.2453996981544784
MatterGen-mp20-base,PrMn2Ge3Sb2_relaxed.cif,-0.00060525164,-1.056199461886178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrMn2Ge3Sb2_relaxed.cif,-0.36368105,PrMn2Ge3Sb2,4.5,2.29128784747792
MatterGen-mp20-base,RbInSCl_relaxed.cif,-0.0008050911,-5.27042920058851,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbInSCl_relaxed.cif,-1.4969411,RbInSCl,2.75,1.0897247358851685
MatterGen-mp20-base,PbAu2O3_relaxed.cif,0.9967302,-0.7426602929733722,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PbAu2O3_relaxed.cif,-0.8390596,PbAu2O3,2.1666666666666665,1.0671873729054748
MatterGen-mp20-base,RhF8_relaxed.cif,0.9999473,-0.5060275859624757,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RhF8_relaxed.cif,-1.3423932,RhF8,1.5555555555555556,1.5713484026367723
MatterGen-mp20-base,P3ClF12_relaxed.cif,1.0013736,-0.6187088117108135,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P3ClF12_relaxed.cif,-2.7534163,P3ClF12,1.5625,1.1709371246996996
MatterGen-mp20-base,Pr3(ZnSb2)2_relaxed.cif,-0.0017132759,-1.0449745554187846,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3(ZnSb2)2_relaxed.cif,-0.9084693,Pr3(ZnSb2)2,6.0,4.189935029992179
MatterGen-mp20-base,OsRhF7_relaxed.cif,0.99605536,-0.1308659325492283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/OsRhF7_relaxed.cif,-1.9045578,OsRhF7,1.8888888888888888,1.5234788000891208
MatterGen-mp20-base,Rb2ZnGaF6_relaxed.cif,1.0001172,-10.056291497319297,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2ZnGaF6_relaxed.cif,-2.8111372,Rb2ZnGaF6,3.9,2.467792535850613
MatterGen-mp20-base,Sb5Te3_relaxed.cif,-5.7742e-06,-0.6518298825865385,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb5Te3_relaxed.cif,-0.095969744,Sb5Te3,4.125,1.1110243021644486
MatterGen-mp20-base,Rb2H3I2N_relaxed.cif,0.99890614,-0.0506249290691752,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2H3I2N_relaxed.cif,-0.9888929,Rb2H3I2N,2.375,2.2325713874364688
MatterGen-mp20-base,Rb2Cl2O5_relaxed.cif,1.0009013,-0.8979844427526982,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Cl2O5_relaxed.cif,-1.2823857,Rb2Cl2O5,2.5555555555555554,2.2166597048066667
MatterGen-mp20-base,Rb2MoF6_relaxed.cif,1.0001845,-0.1628669516281334,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2MoF6_relaxed.cif,-3.0143273,Rb2MoF6,4.0,4.546060565661952
MatterGen-mp20-base,PrZnRh2_relaxed.cif,-0.0022285022,-0.983701784150178,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrZnRh2_relaxed.cif,-0.4741563,PrZnRh2,8.0,0.0
MatterGen-mp20-base,NiSb3_relaxed.cif,-0.0013175942,-1.1576114390011831,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiSb3_relaxed.cif,-0.26080292,NiSb3,3.0,1.8027756377319946
MatterGen-mp20-base,Ni5Ge3Bi2BS_relaxed.cif,-0.0009458326,-0.0363000127249973,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni5Ge3Bi2BS_relaxed.cif,-0.28369948,Ni5Ge3Bi2BS,3.5,2.0207259421636903
MatterGen-mp20-base,Re2MoAu_relaxed.cif,1.8693507e-05,-0.0251268251922298,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re2MoAu_relaxed.cif,0.32384688,Re2MoAu,12.0,0.0
MatterGen-mp20-base,Pd4C_relaxed.cif,0.00031257793,-1.1906601539154873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd4C_relaxed.cif,0.1363239,Pd4C,2.2,1.6
MatterGen-mp20-base,RbSn2_relaxed.cif,0.9983548,-0.0793139081720574,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSn2_relaxed.cif,-0.26496866,RbSn2,5.333333333333333,2.0548046676563256
MatterGen-mp20-base,RbTlGaF7_relaxed.cif,1.0025197,-1.1352650048567396,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTlGaF7_relaxed.cif,-2.6927137,RbTlGaF7,2.4,2.1540659228538015
MatterGen-mp20-base,Sb2P7Pt_relaxed.cif,0.9992156,-0.1030953145151085,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb2P7Pt_relaxed.cif,-0.19364001,Sb2P7Pt,2.7,1.1874342087037917
MatterGen-mp20-base,Rb2CuSe2_relaxed.cif,-2.2027642e-05,-1.1104445831885685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CuSe2_relaxed.cif,-0.95427716,Rb2CuSe2,2.8,1.8330302779823362
MatterGen-mp20-base,Sc3H(BrO)3_relaxed.cif,0.9999918,-0.4286004346403405,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3H(BrO)3_relaxed.cif,-2.7552652,Sc3H(BrO)3,2.8,1.2489995996796797
MatterGen-mp20-base,Rb3Te_relaxed.cif,0.99591076,-0.9013848213378652,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Te_relaxed.cif,-0.8059596,Rb3Te,6.5,0.8660254037844386
MatterGen-mp20-base,PO3_relaxed.cif,1.0014493,-0.3913335140788474,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PO3_relaxed.cif,-1.9454502,PO3,2.0,1.224744871391589
MatterGen-mp20-base,PrMgZn2_relaxed.cif,-0.0005180612,-5.581768349571456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrMgZn2_relaxed.cif,-0.30681378,PrMgZn2,8.0,0.0
MatterGen-mp20-base,Rb2BeH4_relaxed.cif,0.99755216,-1.6229612810581382,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2BeH4_relaxed.cif,-0.3168866,Rb2BeH4,3.142857142857143,2.641891715558133
MatterGen-mp20-base,Rb2VF7_relaxed.cif,1.0009351,-0.5137201267681162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2VF7_relaxed.cif,-2.9217787,Rb2VF7,2.7,2.6095976701399777
MatterGen-mp20-base,Sc2Mn2FeSi4Ni_relaxed.cif,-0.0014596507,-2.3455728663162403,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2Mn2FeSi4Ni_relaxed.cif,-0.6472678,Sc2Mn2FeSi4Ni,5.0,2.4083189157584592
MatterGen-mp20-base,RbMnO3_relaxed.cif,0.9989823,-0.009576240938879,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMnO3_relaxed.cif,-1.8982764,RbMnO3,4.8,3.919183588453085
MatterGen-mp20-base,Ni5P3_relaxed.cif,-0.00019473583,-0.1309883431432772,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni5P3_relaxed.cif,-0.49382105,Ni5P3,5.0625,1.7488835724541527
MatterGen-mp20-base,POsRuRhO8_relaxed.cif,-0.0011503883,-2.827979193466732e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/POsRuRhO8_relaxed.cif,-1.5301741,POsRuRhO8,3.0,2.23606797749979
MatterGen-mp20-base,Pd3Pb2S7_relaxed.cif,0.9994105,-0.0678025430756801,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd3Pb2S7_relaxed.cif,-0.74626005,Pd3Pb2S7,2.5,1.2583057392117916
MatterGen-mp20-base,Rb5AsO4_relaxed.cif,0.9986968,-0.9451511057726096,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb5AsO4_relaxed.cif,-1.735384,Rb5AsO4,2.2,1.077032961426901
MatterGen-mp20-base,PrGe2PbAu2_relaxed.cif,0.0008316338,-0.0772688464237336,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGe2PbAu2_relaxed.cif,-0.39020717,PrGe2PbAu2,5.5,1.6072751268321592
MatterGen-mp20-base,RbTi2S5_relaxed.cif,0.00079871714,-0.6321660833635074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTi2S5_relaxed.cif,-1.6252358,RbTi2S5,4.5,3.24037034920393
MatterGen-mp20-base,RbNb5O12_relaxed.cif,1.0006026,-0.1033026106133029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNb5O12_relaxed.cif,-2.960035,RbNb5O12,2.5,1.3844373104863459
MatterGen-mp20-base,RbTbO2_relaxed.cif,0.9965197,-1.3299253673102042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTbO2_relaxed.cif,-3.0600185,RbTbO2,4.5,1.5
MatterGen-mp20-base,Sc3HO5F_relaxed.cif,1.0001435,-0.1375819937918671,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3HO5F_relaxed.cif,-3.313334,Sc3HO5F,4.5,2.1095023109728985
MatterGen-mp20-base,Pr5Ir4_relaxed.cif,-0.00014278293,-6.720231383299694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Ir4_relaxed.cif,-0.62253326,Pr5Ir4,6.0,1.699673171197595
MatterGen-mp20-base,PPd3RuC_relaxed.cif,-0.0004404299,-1.043084551189292,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PPd3RuC_relaxed.cif,-0.09299473,PPd3RuC,2.3333333333333335,1.3743685418725535
MatterGen-mp20-base,Rb3CuHg4(BrCl3)3_relaxed.cif,0.99898803,-0.0882069622892156,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3CuHg4(BrCl3)3_relaxed.cif,-1.3324242,Rb3CuHg4(BrCl3)3,2.0,1.51657508881031
MatterGen-mp20-base,Rb3Be4B(N2O)2_relaxed.cif,1.0001243,-0.17354149567794,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Be4B(N2O)2_relaxed.cif,-1.3726294,Rb3Be4B(N2O)2,2.2857142857142856,0.7953949089757175
MatterGen-mp20-base,RbLi(FeAs)2_relaxed.cif,-0.0018551461,-8.279833094629224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLi(FeAs)2_relaxed.cif,-0.322262,RbLi(FeAs)2,5.666666666666667,1.247219128924647
MatterGen-mp20-base,RbH(NO4)2_relaxed.cif,0.998647,-1.5075615101312352,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbH(NO4)2_relaxed.cif,-1.0614218,RbH(NO4)2,1.75,1.689427911059441
MatterGen-mp20-base,RbWO3_relaxed.cif,1.2021512e-05,-14.731359000468492,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbWO3_relaxed.cif,-2.063534,RbWO3,4.8,3.919183588453085
MatterGen-mp20-base,Sb5PtRh_relaxed.cif,0.0023450851,-0.4527147450441363,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb5PtRh_relaxed.cif,-0.53400767,Sb5PtRh,3.4285714285714284,1.6781914463529615
MatterGen-mp20-base,Ni3O8_relaxed.cif,0.001064837,1.7735360814717957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni3O8_relaxed.cif,-0.3531766,Ni3O8,3.272727272727273,1.7104443383842527
MatterGen-mp20-base,PrBiF7_relaxed.cif,0.9993197,-0.7704874449137691,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrBiF7_relaxed.cif,-3.3278832,PrBiF7,3.0,2.160246899469287
MatterGen-mp20-base,P3Os2_relaxed.cif,-8.4877014e-05,-0.0757323409114907,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P3Os2_relaxed.cif,-0.2967803,P3Os2,5.0,1.0954451150103321
MatterGen-mp20-base,PrFe3H10_relaxed.cif,-0.0007434152,-2.916661931062936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrFe3H10_relaxed.cif,-0.25792402,PrFe3H10,3.2857142857142856,2.373321103690878
MatterGen-mp20-base,PrSm2WO8_relaxed.cif,0.9992192,-1.0481262309305786,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSm2WO8_relaxed.cif,-3.0968962,PrSm2WO8,4.0,2.1984843263788196
MatterGen-mp20-base,Ni3AsC_relaxed.cif,-0.000483457,-2.6787013945711986,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni3AsC_relaxed.cif,-0.0027527213,Ni3AsC,3.4,1.7435595774162693
MatterGen-mp20-base,RbAlBr3_relaxed.cif,-0.00147333,-2.747907465533137,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbAlBr3_relaxed.cif,-1.4509735,RbAlBr3,4.8,3.919183588453085
MatterGen-mp20-base,PrWNO3_relaxed.cif,0.9988712,-1.82049985145942,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrWNO3_relaxed.cif,-2.3313303,PrWNO3,2.3333333333333335,1.9720265943665387
MatterGen-mp20-base,RbLi3Be2H3F9_relaxed.cif,1.0010581,-1.4897023507008933,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLi3Be2H3F9_relaxed.cif,-2.8179498,RbLi3Be2H3F9,2.0,1.3333333333333333
MatterGen-mp20-base,Rb2Bi_relaxed.cif,-0.0019420125,-5.847067644875868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Bi_relaxed.cif,-0.38650382,Rb2Bi,5.166666666666667,2.266911751455907
MatterGen-mp20-base,RbAgF3_relaxed.cif,-0.0008234605,-0.0438914189131448,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbAgF3_relaxed.cif,-2.0742514,RbAgF3,4.8,3.919183588453085
MatterGen-mp20-base,Pr2Ge(As2Os)3_relaxed.cif,-0.0001588352,-1.1258988233760676,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Ge(As2Os)3_relaxed.cif,-0.5573435,Pr2Ge(As2Os)3,4.5,1.2583057392117916
MatterGen-mp20-base,SbTe3_relaxed.cif,-0.0013831332,-6.440629565126161e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbTe3_relaxed.cif,-0.26491824,SbTe3,6.0,0.0
MatterGen-mp20-base,RbNaMoO4_relaxed.cif,0.99979305,-0.2725450886316481,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaMoO4_relaxed.cif,-2.1998558,RbNaMoO4,2.5714285714285716,1.9166296949998196
MatterGen-mp20-base,PrNi4_relaxed.cif,-0.00083030015,-1.9943454208437368,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNi4_relaxed.cif,-0.2585454,PrNi4,6.8,4.621688003316537
MatterGen-mp20-base,Pr2CrO5_relaxed.cif,0.999014,-0.8038506620428535,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2CrO5_relaxed.cif,-3.1317499,Pr2CrO5,3.25,2.384848003542364
MatterGen-mp20-base,Pr5Al5Ni2_relaxed.cif,-0.0013011955,-0.0222626553882098,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Al5Ni2_relaxed.cif,-0.43137148,Pr5Al5Ni2,2.8333333333333335,1.9930434571835662
MatterGen-mp20-base,Rb2V3HgSe8_relaxed.cif,0.99485326,-0.1254168539427674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2V3HgSe8_relaxed.cif,-1.0228606,Rb2V3HgSe8,3.0,2.0701966780270626
MatterGen-mp20-base,PrNd(AsPd)4_relaxed.cif,-0.00054388866,-1.1847201543928353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNd(AsPd)4_relaxed.cif,-0.8584852,PrNd(AsPd)4,7.2,5.418486873657627
MatterGen-mp20-base,Pr9InNiRu_relaxed.cif,-0.0010237806,-0.2346924028039655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr9InNiRu_relaxed.cif,-0.18652797,Pr9InNiRu,2.0,1.632993161855452
MatterGen-mp20-base,RbCePr2(BiO4)2_relaxed.cif,0.9988003,-0.6752720048665121,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCePr2(BiO4)2_relaxed.cif,-2.8510833,RbCePr2(BiO4)2,3.357142857142857,1.7569105537498348
MatterGen-mp20-base,PrCo2_relaxed.cif,-0.0024148896,-7.811663504020997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCo2_relaxed.cif,-0.0076906234,PrCo2,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Pr2ZrTiBi4_relaxed.cif,-0.0008767769,-0.01439530973455,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2ZrTiBi4_relaxed.cif,-0.6142446,Pr2ZrTiBi4,5.5,1.8027756377319946
MatterGen-mp20-base,Rb3Hf2H2O7_relaxed.cif,0.99964225,-1.3639856821525749,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Hf2H2O7_relaxed.cif,-2.688272,Rb3Hf2H2O7,2.5,1.7217101133134214
MatterGen-mp20-base,Rb3Tl2Cl5_relaxed.cif,0.9996278,-0.3316617551904836,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Tl2Cl5_relaxed.cif,-1.9521056,Rb3Tl2Cl5,6.0,0.0
MatterGen-mp20-base,RbP4C4Br9_relaxed.cif,0.99728775,-0.0799199141189999,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbP4C4Br9_relaxed.cif,-0.12850699,RbP4C4Br9,1.6111111111111112,0.8258927081843614
MatterGen-mp20-base,Rb2CoF6_relaxed.cif,0.9981291,-2.134933394886569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CoF6_relaxed.cif,-2.567163,Rb2CoF6,4.0,4.546060565661952
MatterGen-mp20-base,Rb5Li2As2Se_relaxed.cif,0.7803825,-0.8559148012565425,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb5Li2As2Se_relaxed.cif,-0.752815,Rb5Li2As2Se,3.7,1.7916472867168918
MatterGen-mp20-base,Pd7S4Cl_relaxed.cif,-0.0012154244,-1.6308375482993485,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd7S4Cl_relaxed.cif,-0.56080806,Pd7S4Cl,3.4166666666666665,1.1149240133549712
MatterGen-mp20-base,PrY3_relaxed.cif,-0.00089503825,-0.4918292272434154,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrY3_relaxed.cif,0.015639633,PrY3,12.0,0.0
MatterGen-mp20-base,Pd7Pb2_relaxed.cif,-0.00040770322,-4.406658868228222e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd7Pb2_relaxed.cif,-0.2222304,Pd7Pb2,11.333333333333334,0.4714045207910317
MatterGen-mp20-base,PrYPd2_relaxed.cif,-0.00055314973,-1.157618551481427,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrYPd2_relaxed.cif,-0.79023576,PrYPd2,8.0,0.0
MatterGen-mp20-base,Sc3Ni8B_relaxed.cif,-0.00030810013,-1.2893098491489727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Ni8B_relaxed.cif,-0.46665835,Sc3Ni8B,5.25,3.1655699855370965
MatterGen-mp20-base,Pr2TlAg2(SeS)2_relaxed.cif,1.0005057,-0.9314421812889048,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2TlAg2(SeS)2_relaxed.cif,-1.3445162,Pr2TlAg2(SeS)2,5.333333333333333,1.247219128924647
MatterGen-mp20-base,Rb2CO3_relaxed.cif,0.99723876,-0.4575297935002145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CO3_relaxed.cif,-2.0077693,Rb2CO3,2.3333333333333335,1.3743685418725535
MatterGen-mp20-base,Rb9Fe2CoSiI7_relaxed.cif,0.0036527514,-0.0248570545662657,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb9Fe2CoSiI7_relaxed.cif,-0.984686,Rb9Fe2CoSiI7,3.95,1.5960889699512368
MatterGen-mp20-base,PrNdCd2_relaxed.cif,-0.00062322244,-8.882966885238407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNdCd2_relaxed.cif,-0.3352911,PrNdCd2,8.0,0.0
MatterGen-mp20-base,Sc2InRh2_relaxed.cif,-0.001602523,-6.416812120187504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2InRh2_relaxed.cif,-0.8625847,Sc2InRh2,6.8,1.9390719429665317
MatterGen-mp20-base,Rb4NaS2O7_relaxed.cif,0.9988353,-0.7818407318212254,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4NaS2O7_relaxed.cif,-2.134197,Rb4NaS2O7,2.9285714285714284,2.2508501795126756
MatterGen-mp20-base,Sc(NiGe4)2_relaxed.cif,-0.00026085228,-1.2756293496402082,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc(NiGe4)2_relaxed.cif,-0.22674507,Sc(NiGe4)2,5.0,1.5954480704349312
MatterGen-mp20-base,Rb2TaCu3(Cl2O)2_relaxed.cif,0.0019745678,-1.5013341714459314,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2TaCu3(Cl2O)2_relaxed.cif,-1.631996,Rb2TaCu3(Cl2O)2,3.6666666666666665,2.0548046676563256
MatterGen-mp20-base,Rb6Sn5Au_relaxed.cif,0.998111,-0.0050578498641219,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6Sn5Au_relaxed.cif,-0.26424116,Rb6Sn5Au,3.6666666666666665,1.7950549357115015
MatterGen-mp20-base,RbCO2_relaxed.cif,0.99614656,-0.322171860009019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCO2_relaxed.cif,-0.6870414,RbCO2,1.5,0.5
MatterGen-mp20-base,PrEu2O4_relaxed.cif,-0.0012450777,-0.9006207016839225,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrEu2O4_relaxed.cif,-3.452214,PrEu2O4,3.857142857142857,0.8329931278350428
MatterGen-mp20-base,RbMn2Cl7_relaxed.cif,0.9990854,-0.280843556936267,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMn2Cl7_relaxed.cif,-1.592292,RbMn2Cl7,2.2,1.5362291495737217
MatterGen-mp20-base,PrYHg2_relaxed.cif,-0.0017991662,-3.2133406732395526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrYHg2_relaxed.cif,-0.47816455,PrYHg2,8.0,0.0
MatterGen-mp20-base,PrAlRh2_relaxed.cif,-0.00090458617,-1.3388740402522674,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrAlRh2_relaxed.cif,-0.6981782,PrAlRh2,8.0,0.0
MatterGen-mp20-base,Pr3Ni2Ge5_relaxed.cif,-0.0002681762,-0.0168882738133009,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Ni2Ge5_relaxed.cif,-0.71002245,Pr3Ni2Ge5,4.5,3.640054944640259
MatterGen-mp20-base,Rb6Cl4O_relaxed.cif,0.9989176,-1.5213553208390052e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6Cl4O_relaxed.cif,-1.9792912,Rb6Cl4O,4.0,1.954016841836789
MatterGen-mp20-base,Pr(P2Os)3_relaxed.cif,0.99040973,-0.0858770626369153,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(P2Os)3_relaxed.cif,-0.6704438,Pr(P2Os)3,3.8,0.9797958971132713
MatterGen-mp20-base,Sc3B6Ir11_relaxed.cif,-0.00023265183,-1.3386552536264766,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3B6Ir11_relaxed.cif,-0.5857502,Sc3B6Ir11,5.2,2.9597297173897488
MatterGen-mp20-base,Pd4Se3Cl_relaxed.cif,-0.00013269857,-7.52850302676617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd4Se3Cl_relaxed.cif,-0.37624002,Pd4Se3Cl,6.0,0.0
MatterGen-mp20-base,Sc2(FeGe)5_relaxed.cif,-0.0008359179,-0.1361904908774327,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2(FeGe)5_relaxed.cif,-0.33149314,Sc2(FeGe)5,5.75,1.963203164898291
MatterGen-mp20-base,RbBa(AgO2)2_relaxed.cif,-0.0032936484,-7.907300261965532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBa(AgO2)2_relaxed.cif,-1.3526337,RbBa(AgO2)2,4.0,2.449489742783178
MatterGen-mp20-base,Pr4DyCu2Sn3_relaxed.cif,0.00057579577,-0.0533238351245161,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4DyCu2Sn3_relaxed.cif,-0.5673375,Pr4DyCu2Sn3,2.8,1.16619037896906
MatterGen-mp20-base,Ni3BiSe3S2_relaxed.cif,-0.001001019,-0.0380661163682171,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni3BiSe3S2_relaxed.cif,-0.5968603,Ni3BiSe3S2,3.5555555555555554,0.8314794192830981
MatterGen-mp20-base,Pr3MnFeSb5_relaxed.cif,-0.0014130436,-0.5545581609133811,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3MnFeSb5_relaxed.cif,-0.807457,Pr3MnFeSb5,5.6,2.0591260281974
MatterGen-mp20-base,P3S8_relaxed.cif,1.0023513,-0.2450473379158358,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P3S8_relaxed.cif,-0.5977368,P3S8,1.8181818181818181,0.8331955809010617
MatterGen-mp20-base,Pr3Ni2As7_relaxed.cif,-0.0015517846,-0.1428143405347655,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Ni2As7_relaxed.cif,-0.85120296,Pr3Ni2As7,3.6666666666666665,3.118047822311618
MatterGen-mp20-base,PtS11_relaxed.cif,1.0003734,-0.4662644021307739,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PtS11_relaxed.cif,-0.49505737,PtS11,1.5,0.8660254037844386
MatterGen-mp20-base,Rb3Li5MnH3O8_relaxed.cif,0.9997835,-0.6099372132025686,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Li5MnH3O8_relaxed.cif,-1.8525789,Rb3Li5MnH3O8,2.25,1.920286436967152
MatterGen-mp20-base,PPb2SO8_relaxed.cif,1.0017258,-0.2116542879041328,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PPb2SO8_relaxed.cif,-2.145652,PPb2SO8,1.8333333333333333,1.2133516482134197
MatterGen-mp20-base,Pr3In6Cu_relaxed.cif,-0.0007380657,-0.0870457439175953,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3In6Cu_relaxed.cif,-0.4201587,Pr3In6Cu,4.6,3.5270384177096794
MatterGen-mp20-base,Pr2Sm3Zn3Pt3N_relaxed.cif,-0.00068081915,-0.0187323121264116,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Sm3Zn3Pt3N_relaxed.cif,-0.92585146,Pr2Sm3Zn3Pt3N,3.0833333333333335,1.4976833963009524
MatterGen-mp20-base,P3N5O_relaxed.cif,1.0004516,-0.1111700087791365,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P3N5O_relaxed.cif,-0.6598257,P3N5O,2.6666666666666665,0.9428090415820634
MatterGen-mp20-base,Pd7Pb4_relaxed.cif,-0.0010223016,-0.4213701703087051,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd7Pb4_relaxed.cif,-0.25160283,Pd7Pb4,8.545454545454545,3.340213285613425
MatterGen-mp20-base,PrNiSb_relaxed.cif,-0.00081077963,-7.601749298345264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNiSb_relaxed.cif,-0.8537903,PrNiSb,6.0,4.242640687119285
MatterGen-mp20-base,Rb3TeBr6_relaxed.cif,0.9978665,-0.911258147762348,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3TeBr6_relaxed.cif,-1.5351701,Rb3TeBr6,3.0,1.9493588689617927
MatterGen-mp20-base,Sc3Ga_relaxed.cif,-0.0011245087,-1.3909106294292753e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Ga_relaxed.cif,-0.3405499,Sc3Ga,12.0,0.0
MatterGen-mp20-base,Sc2AlPd_relaxed.cif,8.081645e-05,-1.5820538910648163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2AlPd_relaxed.cif,-0.68681955,Sc2AlPd,8.0,0.0
MatterGen-mp20-base,RbAgCl3_relaxed.cif,1.0004289,-9.98433832109995e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbAgCl3_relaxed.cif,-1.4274083,RbAgCl3,3.0,2.280350850198276
MatterGen-mp20-base,PrYGa3Pd4_relaxed.cif,-0.0008470565,-0.4852446902583487,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrYGa3Pd4_relaxed.cif,-0.8337823,PrYGa3Pd4,5.444444444444445,1.892154040658489
MatterGen-mp20-base,Pr5Co4Ge9_relaxed.cif,-0.00035253167,-0.0445146035220402,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Co4Ge9_relaxed.cif,-0.6449615,Pr5Co4Ge9,4.555555555555555,3.3866112564729267
MatterGen-mp20-base,Rb6Br5Cl_relaxed.cif,0.9989718,-0.1419129191069169,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6Br5Cl_relaxed.cif,-1.9410087,Rb6Br5Cl,6.0,0.0
MatterGen-mp20-base,PrY2(SnAu)3_relaxed.cif,0.0010112561,-0.0224584565908138,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrY2(SnAu)3_relaxed.cif,-0.8184184,PrY2(SnAu)3,5.222222222222222,2.249828525701843
MatterGen-mp20-base,RbInBiCl7_relaxed.cif,1.000539,-0.4389616032829798,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbInBiCl7_relaxed.cif,-1.6282926,RbInBiCl7,1.9,1.445683229480096
MatterGen-mp20-base,Rb3IO_relaxed.cif,0.9985757,-0.5722866969311563,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3IO_relaxed.cif,-1.4341707,Rb3IO,4.8,3.919183588453085
MatterGen-mp20-base,Pr4PbAu6_relaxed.cif,0.0002641678,-1.409742762397304,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4PbAu6_relaxed.cif,-0.78958666,Pr4PbAu6,5.636363636363637,2.603240193322973
MatterGen-mp20-base,PS2_relaxed.cif,1.0021694,-0.0854882055922198,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PS2_relaxed.cif,-0.4993793,PS2,1.7222222222222223,0.8031573497111645
MatterGen-mp20-base,Rb2Cu2Se3_relaxed.cif,0.99856997,-0.0707136249921847,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Cu2Se3_relaxed.cif,-0.85447633,Rb2Cu2Se3,4.0,2.5634797778466227
MatterGen-mp20-base,Pr3In2Cu5_relaxed.cif,-0.0004492104,-0.5307227424534394,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3In2Cu5_relaxed.cif,-0.2758729,Pr3In2Cu5,5.0,2.898275349237888
MatterGen-mp20-base,SbAsO4F3_relaxed.cif,1.0036151,-1.114766638745002,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbAsO4F3_relaxed.cif,-1.8891176,SbAsO4F3,1.8888888888888888,1.7284832429004493
MatterGen-mp20-base,RbMoSe3_relaxed.cif,0.99956393,-0.0545023357494889,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMoSe3_relaxed.cif,-1.0160816,RbMoSe3,4.0,3.286335345030997
MatterGen-mp20-base,PrCrCuPO8_relaxed.cif,0.0056091025,-3.194279997763362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCrCuPO8_relaxed.cif,-2.1459827,PrCrCuPO8,2.8333333333333335,1.9930434571835665
MatterGen-mp20-base,Sc2Al2Cu5Si3_relaxed.cif,-0.0002233684,-1.4727111954372358e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2Al2Cu5Si3_relaxed.cif,-0.40433943,Sc2Al2Cu5Si3,7.25,3.2945662334617993
MatterGen-mp20-base,OsC3NCl4_relaxed.cif,1.0007863,-0.2557561255142273,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/OsC3NCl4_relaxed.cif,-0.00965789,OsC3NCl4,1.3333333333333333,0.6666666666666666
MatterGen-mp20-base,PrMn3Si_relaxed.cif,-0.0008566156,-5.8280181698527833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrMn3Si_relaxed.cif,-0.2594899,PrMn3Si,6.6,4.715930449020639
MatterGen-mp20-base,PdPt3O4_relaxed.cif,0.00019938499,-2.353650052648609e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PdPt3O4_relaxed.cif,-0.72272646,PdPt3O4,4.0,0.0
MatterGen-mp20-base,Rb2BiI7_relaxed.cif,1.0003619,-3.9332000746643493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2BiI7_relaxed.cif,-1.0591674,Rb2BiI7,2.4,1.624807680927192
MatterGen-mp20-base,Pr5(HoSe4)2_relaxed.cif,0.9968158,-3.3596864759461714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5(HoSe4)2_relaxed.cif,-2.1273582,Pr5(HoSe4)2,5.6,0.4898979485566356
MatterGen-mp20-base,Rb(VS2)2_relaxed.cif,0.0028543621,-1.2434800646862462e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb(VS2)2_relaxed.cif,-1.3675023,Rb(VS2)2,4.285714285714286,1.4846149779161808
MatterGen-mp20-base,PPd3Pb_relaxed.cif,-0.0006544553,-1.0812179354191784,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PPd3Pb_relaxed.cif,-0.44897625,PPd3Pb,4.4,2.5768197453450252
MatterGen-mp20-base,Ni3SbSe_relaxed.cif,-0.0010123774,-1.55751824237409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni3SbSe_relaxed.cif,0.032719746,Ni3SbSe,4.8,1.32664991614216
MatterGen-mp20-base,SbPt3I8_relaxed.cif,0.99487054,-7.59531593482492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbPt3I8_relaxed.cif,-0.48854867,SbPt3I8,2.5,1.5545631755148024
MatterGen-mp20-base,RbGeF3_relaxed.cif,1.0007373,-1.263107829108826,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbGeF3_relaxed.cif,-2.742986,RbGeF3,2.1,1.445683229480096
MatterGen-mp20-base,Rb2(VS2)3_relaxed.cif,0.0007835813,-0.663277615594157,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2(VS2)3_relaxed.cif,-1.3768413,Rb2(VS2)3,3.727272727272727,2.004127971368055
MatterGen-mp20-base,Pr4P3Se_relaxed.cif,-0.0007840544,-5.3594998709012334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4P3Se_relaxed.cif,-1.6749521,Pr4P3Se,6.0,0.0
MatterGen-mp20-base,Pr2AlAg2Sb3_relaxed.cif,0.002067171,-0.2940903736389778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2AlAg2Sb3_relaxed.cif,-0.70285773,Pr2AlAg2Sb3,3.75,2.1065374432940898
MatterGen-mp20-base,RbYb2RhC8_relaxed.cif,0.0021393187,-0.1714467507970174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbYb2RhC8_relaxed.cif,-0.09263618,RbYb2RhC8,3.5833333333333335,2.177855724228663
MatterGen-mp20-base,PrMg5_relaxed.cif,-0.0016510412,-8.14601882117822e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrMg5_relaxed.cif,-0.06739327,PrMg5,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Rb2Cr2Cl7_relaxed.cif,-0.002014611,-0.6397383625635237,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Cr2Cl7_relaxed.cif,-1.7370625,Rb2Cr2Cl7,3.090909090909091,2.31416764751961
MatterGen-mp20-base,Rb4Te3Au_relaxed.cif,0.9986478,-6.326743752577637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4Te3Au_relaxed.cif,-0.9346082,Rb4Te3Au,5.25,3.072051431861127
MatterGen-mp20-base,Pr(CuGe)2_relaxed.cif,-6.236881e-05,-0.0876390648357357,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(CuGe)2_relaxed.cif,-0.49348375,Pr(CuGe)2,6.0,5.0990195135927845
MatterGen-mp20-base,RbCa2Ta2PbO11_relaxed.cif,0.9999392,-4.230626196636836,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCa2Ta2PbO11_relaxed.cif,-2.665611,RbCa2Ta2PbO11,2.9411764705882355,2.042794747551216
MatterGen-mp20-base,Rb2Y2I7_relaxed.cif,0.9994204,-0.0592447552509998,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Y2I7_relaxed.cif,-1.5940547,Rb2Y2I7,3.272727272727273,2.135880022631042
MatterGen-mp20-base,Sc3P3(RuRh)2_relaxed.cif,-0.0005071312,-0.0283524525922579,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3P3(RuRh)2_relaxed.cif,-1.1617888,Sc3P3(RuRh)2,5.2,2.1354156504062622
MatterGen-mp20-base,RbCrF7_relaxed.cif,0.13732912,-0.4752452840140766,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCrF7_relaxed.cif,-2.4383612,RbCrF7,2.2222222222222223,2.0427529234278037
MatterGen-mp20-base,Rb2Tl2Cu2CO9_relaxed.cif,-0.00053700805,-0.580007192225572,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Tl2Cu2CO9_relaxed.cif,-1.2987025,Rb2Tl2Cu2CO9,2.8125,1.6286017775994228
MatterGen-mp20-base,RbBa4V(HO3)3_relaxed.cif,0.999308,-0.9542836575970672,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBa4V(HO3)3_relaxed.cif,-2.4332829,RbBa4V(HO3)3,2.5,2.266911751455907
MatterGen-mp20-base,RbBaPbF6_relaxed.cif,0.99976325,-3.49753782370549,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBaPbF6_relaxed.cif,-3.1973376,RbBaPbF6,2.6666666666666665,2.3570226039551585
MatterGen-mp20-base,RbHg2(PbBr3)2_relaxed.cif,0.9979392,-2.4960001517163946,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbHg2(PbBr3)2_relaxed.cif,-1.0560826,RbHg2(PbBr3)2,3.3636363636363638,1.0679400113155209
MatterGen-mp20-base,Pr2As2O7_relaxed.cif,0.99944925,-0.8536692615020162,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2As2O7_relaxed.cif,-2.7955203,Pr2As2O7,2.3636363636363638,1.9666643320712671
MatterGen-mp20-base,PrRh2Pb_relaxed.cif,-0.0011319444,-1.456211733311486,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrRh2Pb_relaxed.cif,-0.4379366,PrRh2Pb,8.0,0.0
MatterGen-mp20-base,Pr3Co5O12_relaxed.cif,-0.0016471148,-1.7395304382096053e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Co5O12_relaxed.cif,-2.1885896,Pr3Co5O12,3.8,1.913112646970899
MatterGen-mp20-base,Sc3P2Pd5_relaxed.cif,-0.00054720044,-0.0517771082516,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3P2Pd5_relaxed.cif,-1.060098,Sc3P2Pd5,3.3,2.1
MatterGen-mp20-base,PrMnFe_relaxed.cif,-0.0024679005,-1.1117919353673721e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrMnFe_relaxed.cif,0.13619834,PrMnFe,9.333333333333334,4.714045207910316
MatterGen-mp20-base,Sc2TaTiOsC4_relaxed.cif,-0.0013480932,-0.1170031391621329,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2TaTiOsC4_relaxed.cif,-0.62956405,Sc2TaTiOsC4,5.0,1.4142135623730951
MatterGen-mp20-base,Rb4MnO3_relaxed.cif,0.9973855,-0.1180110547934556,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4MnO3_relaxed.cif,-1.4686419,Rb4MnO3,2.1875,1.0734727523323542
MatterGen-mp20-base,Sc3Al4Ir5_relaxed.cif,0.00010664016,-1.12505755267174,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Al4Ir5_relaxed.cif,-0.9284899,Sc3Al4Ir5,6.25,2.4537386440559095
MatterGen-mp20-base,Pr2HgAu_relaxed.cif,-0.0010046363,-5.1383998037779104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2HgAu_relaxed.cif,-0.57949084,Pr2HgAu,8.0,0.0
MatterGen-mp20-base,PPt2_relaxed.cif,-0.0010758527,-1.183664010245628e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PPt2_relaxed.cif,-0.44294554,PPt2,3.3333333333333335,1.247219128924647
MatterGen-mp20-base,Pr2IO2_relaxed.cif,0.9978969,-0.0591046864223414,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2IO2_relaxed.cif,-3.1829355,Pr2IO2,6.4,4.800000000000001
MatterGen-mp20-base,PdI3_relaxed.cif,0.99876416,-6.903195575329209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PdI3_relaxed.cif,-0.36469305,PdI3,3.0,1.7320508075688772
MatterGen-mp20-base,PrSnSbRu_relaxed.cif,7.891655e-05,-0.0956597015480629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSnSbRu_relaxed.cif,-0.652321,PrSnSbRu,4.75,2.165063509461097
MatterGen-mp20-base,Pd6Se5_relaxed.cif,0.00026360154,-0.023048202753291,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pd6Se5_relaxed.cif,-0.3715242,Pd6Se5,4.2727272727272725,0.616575453011388
MatterGen-mp20-base,Re6B_relaxed.cif,-0.0017654896,-7.604584929625566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Re6B_relaxed.cif,-0.017476454,Re6B,6.857142857142857,4.642307659791978
MatterGen-mp20-base,PrGa5Co2_relaxed.cif,-0.00027086213,-0.0525017893429384,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGa5Co2_relaxed.cif,-0.44223773,PrGa5Co2,5.75,2.947456530637899
MatterGen-mp20-base,Rb(CuAs)2_relaxed.cif,0.0010391176,-1.4587993854436194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb(CuAs)2_relaxed.cif,-0.1999866,Rb(CuAs)2,4.8,1.6000000000000003
MatterGen-mp20-base,PdRuPt2_relaxed.cif,-0.001147449,-8.333959440667506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PdRuPt2_relaxed.cif,-0.0101982355,PdRuPt2,12.0,0.0
MatterGen-mp20-base,PrFeSb2Pd3_relaxed.cif,-0.0010699965,-0.0251941845893548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrFeSb2Pd3_relaxed.cif,-0.61652637,PrFeSb2Pd3,6.571428571428571,4.06578556307363
MatterGen-mp20-base,Pr(GaPd)2_relaxed.cif,-0.0012994409,6.4942346237583035e-09,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(GaPd)2_relaxed.cif,-0.79996216,Pr(GaPd)2,6.8,4.621688003316537
MatterGen-mp20-base,Rb2GaBrO4_relaxed.cif,0.9967135,-2.2789821150200145,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2GaBrO4_relaxed.cif,-1.5204322,Rb2GaBrO4,2.25,1.1989578808281798
MatterGen-mp20-base,RbNa3TlCl5_relaxed.cif,1.0001285,-0.5211054694231109,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNa3TlCl5_relaxed.cif,-1.953946,RbNa3TlCl5,4.2,1.5362291495737217
MatterGen-mp20-base,PrZnAg2_relaxed.cif,-0.00097521394,-0.9817818786382466,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrZnAg2_relaxed.cif,-0.26379952,PrZnAg2,8.0,0.0
MatterGen-mp20-base,Pr2DyHo_relaxed.cif,-0.0009170547,-0.5566514262759503,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2DyHo_relaxed.cif,0.01785697,Pr2DyHo,12.0,0.0
MatterGen-mp20-base,PdBr3_relaxed.cif,0.99915063,-0.4614376819863409,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PdBr3_relaxed.cif,-0.567576,PdBr3,3.0,1.7320508075688772
MatterGen-mp20-base,PrCu3_relaxed.cif,-0.00065255165,-2.075304487883208,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCu3_relaxed.cif,-0.13095926,PrCu3,4.5,2.0615528128088303
MatterGen-mp20-base,Rb8Si2AgO9_relaxed.cif,0.99842703,-0.0507537701998454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb8Si2AgO9_relaxed.cif,-2.0756602,Rb8Si2AgO9,2.25,1.299038105676658
MatterGen-mp20-base,RbMnAs2Ru_relaxed.cif,-0.0019853637,-0.2798803537556585,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMnAs2Ru_relaxed.cif,-0.39234334,RbMnAs2Ru,4.8,1.6000000000000003
MatterGen-mp20-base,Pr6MnS8_relaxed.cif,1.0007032,-0.0323278689754163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr6MnS8_relaxed.cif,-2.1394737,Pr6MnS8,4.533333333333333,2.3626726862225804
MatterGen-mp20-base,Pr2Al5Au_relaxed.cif,-0.00014340878,-8.716493316715587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Al5Au_relaxed.cif,-0.57459503,Pr2Al5Au,6.875,2.2603926650031405
MatterGen-mp20-base,PrMg2Al7_relaxed.cif,-0.00032445416,-0.1191245368771996,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrMg2Al7_relaxed.cif,-0.18770874,PrMg2Al7,5.8,3.1559467676119
MatterGen-mp20-base,Pr5Te(AsSe)3_relaxed.cif,-0.017387394,-0.6994636982759702,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Te(AsSe)3_relaxed.cif,-1.6809824,Pr5Te(AsSe)3,4.333333333333333,2.1343747458109497
MatterGen-mp20-base,Rb2NaInF6_relaxed.cif,1.0001202,-1.49001024933563e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2NaInF6_relaxed.cif,-3.0474422,Rb2NaInF6,4.8,3.919183588453085
MatterGen-mp20-base,Sc2SiBO6_relaxed.cif,1.0014307,-0.098769017609019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2SiBO6_relaxed.cif,-3.4643383,Sc2SiBO6,2.3,1.8466185312619385
MatterGen-mp20-base,Pr5Co4_relaxed.cif,-0.0018872544,-0.0184436202815586,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr5Co4_relaxed.cif,-0.042653665,Pr5Co4,2.388888888888889,1.1613636089092707
MatterGen-mp20-base,RbTiSe2_relaxed.cif,0.0004504174,-9.716785616114777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTiSe2_relaxed.cif,-1.3775531,RbTiSe2,4.5,1.5
MatterGen-mp20-base,Sc3Ge5Ru2_relaxed.cif,-8.480996e-05,-0.0377715249486442,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Ge5Ru2_relaxed.cif,-0.6471257,Sc3Ge5Ru2,6.8,1.469693845669907
MatterGen-mp20-base,PrNdHO3_relaxed.cif,0.9993435,-0.1738038192281717,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNdHO3_relaxed.cif,-2.9774926,PrNdHO3,4.333333333333333,2.4267032964268394
MatterGen-mp20-base,Pr3Cu5Sn4_relaxed.cif,0.000812266,-0.0165366497976407,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Cu5Sn4_relaxed.cif,-0.45581707,Pr3Cu5Sn4,5.083333333333333,3.0127045804208694
MatterGen-mp20-base,PdPb4_relaxed.cif,-0.0010352358,-0.007098904280207,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PdPb4_relaxed.cif,-0.09601097,PdPb4,3.2,2.4
MatterGen-mp20-base,RbTm2CuO4_relaxed.cif,0.005956117,-1.5075357045936246,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTm2CuO4_relaxed.cif,-2.7990687,RbTm2CuO4,4.625,1.8666480653835098
MatterGen-mp20-base,PtPb2Se_relaxed.cif,7.000938e-05,-0.2969615385949881,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PtPb2Se_relaxed.cif,-0.29623953,PtPb2Se,2.75,0.82915619758885
MatterGen-mp20-base,Rb7Te2O9_relaxed.cif,1.0007626,-0.5087989491135411,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb7Te2O9_relaxed.cif,-1.811024,Rb7Te2O9,2.1666666666666665,1.3844373104863459
MatterGen-mp20-base,NiPt7_relaxed.cif,-0.0011231229,-7.033223115246658e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiPt7_relaxed.cif,-0.03867942,NiPt7,12.0,0.0
MatterGen-mp20-base,RhBr4_relaxed.cif,0.02981295,-0.1551141041485729,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RhBr4_relaxed.cif,-0.6991888,RhBr4,2.4,1.8547236990991407
MatterGen-mp20-base,PbF_relaxed.cif,0.0012629405,-0.9853721941921076,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PbF_relaxed.cif,-2.1633701,PbF,4.25,1.6393596310755
MatterGen-mp20-base,Pr2CdIn_relaxed.cif,-0.0008002594,-5.348055248600999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2CdIn_relaxed.cif,-0.422964,Pr2CdIn,8.0,0.0
MatterGen-mp20-base,P6W5_relaxed.cif,-0.00047674775,-2.8610337455331902,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P6W5_relaxed.cif,-0.017022565,P6W5,5.818181818181818,0.385694607919935
MatterGen-mp20-base,Sc2MnCoGe2_relaxed.cif,-0.00089916214,-1.5651499631257926,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2MnCoGe2_relaxed.cif,-0.55282736,Sc2MnCoGe2,7.166666666666667,4.374801582802229
MatterGen-mp20-base,Rb2I4BrCl3_relaxed.cif,0.998768,-0.093132537877893,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2I4BrCl3_relaxed.cif,-1.0838869,Rb2I4BrCl3,1.7,1.268857754044952
MatterGen-mp20-base,Rb4Na2Te2I_relaxed.cif,0.99724936,-0.489737457520229,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb4Na2Te2I_relaxed.cif,-1.1126505,Rb4Na2Te2I,3.111111111111111,1.6629588385661962
MatterGen-mp20-base,Rb7As4_relaxed.cif,-0.0014058687,-0.0231266799002004,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb7As4_relaxed.cif,-0.40972534,Rb7As4,4.0,2.3741027013091993
MatterGen-mp20-base,RbNaTmF7_relaxed.cif,1.0013632,-0.2603024321220168,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaTmF7_relaxed.cif,-3.1684375,RbNaTmF7,3.1,2.4677925358506134
MatterGen-mp20-base,Rb3CuCl6_relaxed.cif,0.9967413,-1.1414663908319609e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3CuCl6_relaxed.cif,-1.6844188,Rb3CuCl6,3.6,3.32264954516723
MatterGen-mp20-base,RbPdSe3_relaxed.cif,0.9983418,-0.6508691125949778,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbPdSe3_relaxed.cif,-0.79059803,RbPdSe3,4.7,1.7916472867168918
MatterGen-mp20-base,Rb2Na2AuSe2_relaxed.cif,0.9988247,-0.3161555283480332,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Na2AuSe2_relaxed.cif,-1.040478,Rb2Na2AuSe2,2.7142857142857144,1.385051387833237
MatterGen-mp20-base,Pr2(NiSb)3_relaxed.cif,-0.000828363,-0.3539015417634704,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2(NiSb)3_relaxed.cif,-0.7739004,Pr2(NiSb)3,6.5,4.444097208657794
MatterGen-mp20-base,Sc2I3_relaxed.cif,-0.00020441785,-5.391387233023957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2I3_relaxed.cif,-1.0663842,Sc2I3,4.8,1.5999999999999999
MatterGen-mp20-base,RbAs2F7_relaxed.cif,1.0017611,-1.132824843783836,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbAs2F7_relaxed.cif,-2.66907,RbAs2F7,2.2,2.08806130178211
MatterGen-mp20-base,SbTeSe_relaxed.cif,0.01401267,-0.7947805779131548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbTeSe_relaxed.cif,-0.32853085,SbTeSe,3.8333333333333335,1.5723301886761005
MatterGen-mp20-base,RbNaNdF5_relaxed.cif,1.0004666,-0.1322327141567806,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbNaNdF5_relaxed.cif,-3.7454302,RbNaNdF5,4.25,2.48746859276655
MatterGen-mp20-base,RbCrS2_relaxed.cif,0.9869206,-9.547624346102666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCrS2_relaxed.cif,-1.219751,RbCrS2,4.5,1.5
MatterGen-mp20-base,RhS_relaxed.cif,-0.0007418208,-0.8592682073133323,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RhS_relaxed.cif,-0.6953292,RhS,3.875,0.5994789404140899
MatterGen-mp20-base,Sc2CI2O5_relaxed.cif,1.0005933,-2.5074702276738723,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2CI2O5_relaxed.cif,-2.4461067,Sc2CI2O5,2.5,1.4317821063276353
MatterGen-mp20-base,Rb3Mg3HgI2Br2O7_relaxed.cif,0.9974747,-0.0584724042008712,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Mg3HgI2Br2O7_relaxed.cif,-1.6751525,Rb3Mg3HgI2Br2O7,2.2777777777777777,1.1928283640879938
MatterGen-mp20-base,Rb2AuBr7_relaxed.cif,0.9977449,-0.2636715602396544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2AuBr7_relaxed.cif,-1.0531116,Rb2AuBr7,2.6,2.374868417407584
MatterGen-mp20-base,PrPb3_relaxed.cif,-0.0003571473,-1.832221781970368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrPb3_relaxed.cif,-0.37070596,PrPb3,12.0,0.0
MatterGen-mp20-base,Rb2BiSbCl6_relaxed.cif,0.9988421,-1.5794026984260654,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2BiSbCl6_relaxed.cif,-1.670832,Rb2BiSbCl6,4.8,3.919183588453085
MatterGen-mp20-base,PPbO4_relaxed.cif,0.008345496,-4.118311698200404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PPbO4_relaxed.cif,-2.1690955,PPbO4,2.0,1.4142135623730951
MatterGen-mp20-base,Pr4BeRe2O13_relaxed.cif,0.9986472,-0.2337808521494629,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4BeRe2O13_relaxed.cif,-2.9806988,Pr4BeRe2O13,2.35,1.558043645088288
MatterGen-mp20-base,RbC5_relaxed.cif,0.01837896,-5.283198655604989e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbC5_relaxed.cif,0.5374639,RbC5,3.6666666666666665,3.7267799624996494
MatterGen-mp20-base,NiRu2_relaxed.cif,-0.001409132,-7.24625653471921e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiRu2_relaxed.cif,0.0024559349,NiRu2,12.0,0.0
MatterGen-mp20-base,Sb4S5_relaxed.cif,0.999012,-0.2643857217220283,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb4S5_relaxed.cif,-0.5340828,Sb4S5,2.4444444444444446,0.9558139185602919
MatterGen-mp20-base,Rb2InMoCl6_relaxed.cif,0.99940324,-1.442355485452001,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2InMoCl6_relaxed.cif,-1.6571225,Rb2InMoCl6,4.2,4.354308211415448
MatterGen-mp20-base,PrZnPd2_relaxed.cif,-0.00048800185,-6.962441630571407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrZnPd2_relaxed.cif,-0.7315266,PrZnPd2,4.5,4.2130748865881795
MatterGen-mp20-base,Rb3Co4HSO9_relaxed.cif,0.99953353,-0.2005841079924177,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Co4HSO9_relaxed.cif,-1.5787207,Rb3Co4HSO9,2.388888888888889,1.061387398585711
MatterGen-mp20-base,Rb5AlFeO5_relaxed.cif,0.99923563,-0.4860967151777118,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb5AlFeO5_relaxed.cif,-1.9214302,Rb5AlFeO5,2.5,1.4433756729740645
MatterGen-mp20-base,SbPt3_relaxed.cif,-0.0013010912,-0.5355406395814264,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbPt3_relaxed.cif,-0.12644494,SbPt3,7.0,0.7071067811865476
MatterGen-mp20-base,Pr2BrF3_relaxed.cif,0.99667394,-0.0463535485464529,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2BrF3_relaxed.cif,-3.3075376,Pr2BrF3,6.0,2.7688746209726918
MatterGen-mp20-base,Sc3Mn2Al7_relaxed.cif,-0.0003251657,-0.0482659301589534,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Mn2Al7_relaxed.cif,-0.41727692,Sc3Mn2Al7,9.0,2.7688746209726918
MatterGen-mp20-base,ReF5_relaxed.cif,0.9977493,-1.0351003921442037,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/ReF5_relaxed.cif,-2.4656792,ReF5,2.0,1.8257418583505538
MatterGen-mp20-base,PrBiTe5_relaxed.cif,0.996997,-0.8724020581851407,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrBiTe5_relaxed.cif,-0.84137464,PrBiTe5,3.7142857142857144,1.979486637221574
MatterGen-mp20-base,Rb2FeF6_relaxed.cif,0.6483476,-0.2094657654317226,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2FeF6_relaxed.cif,-2.7753243,Rb2FeF6,4.0,4.546060565661952
MatterGen-mp20-base,Pr2HCl3_relaxed.cif,0.00045406818,-1.235368920408541,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2HCl3_relaxed.cif,-2.0695705,Pr2HCl3,5.0,2.23606797749979
MatterGen-mp20-base,PbBr2F_relaxed.cif,0.998072,-0.4396234920176146,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PbBr2F_relaxed.cif,-1.473557,PbBr2F,3.75,0.82915619758885
MatterGen-mp20-base,Sb5O11_relaxed.cif,1.0028173,-4.0916943614982735,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb5O11_relaxed.cif,-1.7363033,Sb5O11,3.1875,1.5499495959546556
MatterGen-mp20-base,NiPt2_relaxed.cif,-0.0014938749,-5.0446738101735576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiPt2_relaxed.cif,-0.104644544,NiPt2,12.0,0.0
MatterGen-mp20-base,P9Rh4_relaxed.cif,0.99950004,-1.5008123038283197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P9Rh4_relaxed.cif,-0.6003047,P9Rh4,4.3076923076923075,1.135755620017954
MatterGen-mp20-base,PrDyCd2_relaxed.cif,-0.0006897859,-5.480925555457683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrDyCd2_relaxed.cif,-0.33606514,PrDyCd2,8.0,0.0
MatterGen-mp20-base,Pr3(CoO2)5_relaxed.cif,1.0009593,-0.0824570288745293,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3(CoO2)5_relaxed.cif,-2.2312303,Pr3(CoO2)5,3.0,1.3743685418725535
MatterGen-mp20-base,PrCuPd2_relaxed.cif,-0.0005557202,-7.814982564203306e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCuPd2_relaxed.cif,-0.65136105,PrCuPd2,12.0,0.0
MatterGen-mp20-base,PrGa2PS3_relaxed.cif,1.00011,-0.2473267301953112,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGa2PS3_relaxed.cif,-1.2931552,PrGa2PS3,3.5714285714285716,1.3997084244475304
MatterGen-mp20-base,Pr2Ge5Ir3_relaxed.cif,0.0006021112,-6.459130129472423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2Ge5Ir3_relaxed.cif,-0.7165283,Pr2Ge5Ir3,6.1,5.3563046963368315
MatterGen-mp20-base,Rb6SO4_relaxed.cif,0.99924433,-0.1172780615285032,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6SO4_relaxed.cif,-1.5395113,Rb6SO4,2.4545454545454546,1.5587661999529314
MatterGen-mp20-base,RbDy3InBiO9_relaxed.cif,0.9377279,-0.0754152926827933,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbDy3InBiO9_relaxed.cif,-2.8550634,RbDy3InBiO9,3.2666666666666666,1.6519348924485155
MatterGen-mp20-base,Pr3Ga3Ni2_relaxed.cif,-0.0017934628,-0.9827699466022828,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Ga3Ni2_relaxed.cif,-0.60700047,Pr3Ga3Ni2,5.25,3.6996621467371855
MatterGen-mp20-base,Rb2ReCl6_relaxed.cif,1.0006852,-1.134879320180231e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2ReCl6_relaxed.cif,-1.6630733,Rb2ReCl6,4.0,4.546060565661952
MatterGen-mp20-base,NiBr3_relaxed.cif,-0.00095817447,-0.6691561039012389,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiBr3_relaxed.cif,-0.66242945,NiBr3,2.625,1.4086784586980805
MatterGen-mp20-base,Pr8Sc3Si4O_relaxed.cif,-0.0001622662,-0.0642118418230727,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr8Sc3Si4O_relaxed.cif,-0.79517686,Pr8Sc3Si4O,3.3125,1.8275239396516807
MatterGen-mp20-base,Rb5Te3_relaxed.cif,0.99811363,-6.438490381571533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb5Te3_relaxed.cif,-1.1126865,Rb5Te3,7.25,2.384848003542364
MatterGen-mp20-base,RhF4_relaxed.cif,0.99487793,-1.4008427726949078e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RhF4_relaxed.cif,-1.8286777,RhF4,2.4,1.8547236990991407
MatterGen-mp20-base,ReB_relaxed.cif,-0.00021202117,-1.2335046035513813,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/ReB_relaxed.cif,-0.07187244,ReB,4.625,1.653594569415369
MatterGen-mp20-base,Rb2TlZn3Sb5_relaxed.cif,-0.00072375685,-0.3541381876006454,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2TlZn3Sb5_relaxed.cif,-0.3147331,Rb2TlZn3Sb5,5.090909090909091,2.6441890131361796
MatterGen-mp20-base,Pr2ReAuO8_relaxed.cif,0.99762356,-0.3956923304291324,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2ReAuO8_relaxed.cif,-2.4793832,Pr2ReAuO8,2.1666666666666665,1.51840559652405
MatterGen-mp20-base,Rb2Na2BrCl5_relaxed.cif,0.99986434,-0.3848611997625939,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Na2BrCl5_relaxed.cif,-1.7543683,Rb2Na2BrCl5,2.4,1.019803902718557
MatterGen-mp20-base,Rb2Sb_relaxed.cif,0.99603283,-1.0599884743772948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2Sb_relaxed.cif,-0.48860157,Rb2Sb,6.666666666666667,5.185449728701348
MatterGen-mp20-base,PrGa3Co2_relaxed.cif,-0.00061193854,-0.0478163546877815,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrGa3Co2_relaxed.cif,-0.4257474,PrGa3Co2,4.75,1.7853571071357126
MatterGen-mp20-base,PrSbO_relaxed.cif,-0.0023905113,-0.2936967867735315,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSbO_relaxed.cif,-2.4514074,PrSbO,3.3333333333333335,0.9428090415820634
MatterGen-mp20-base,RbPrCuOsRuO11_relaxed.cif,0.11831593,-0.780896868461258,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbPrCuOsRuO11_relaxed.cif,-1.7617935,RbPrCuOsRuO11,2.625,2.2325713874364688
MatterGen-mp20-base,RbBe2P_relaxed.cif,0.00013304129,-0.1850937893176426,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbBe2P_relaxed.cif,-0.24361548,RbBe2P,4.0,2.449489742783178
MatterGen-mp20-base,PrMg3C_relaxed.cif,0.00035633892,4.571903065451809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrMg3C_relaxed.cif,-0.045227766,PrMg3C,3.2,2.6381811916545836
MatterGen-mp20-base,SbTeF7_relaxed.cif,1.0021994,-1.2563668331792108,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbTeF7_relaxed.cif,-2.544347,SbTeF7,1.5555555555555556,1.0657403385139377
MatterGen-mp20-base,RbTlF8_relaxed.cif,0.99899244,-0.2774176078481941,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTlF8_relaxed.cif,-1.7357692,RbTlF8,1.9,1.7578395831246945
MatterGen-mp20-base,Pr(AlPd)2_relaxed.cif,-0.0010813847,-6.297830277025598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr(AlPd)2_relaxed.cif,-0.8287333,Pr(AlPd)2,6.8,4.621688003316537
MatterGen-mp20-base,P2RuS7_relaxed.cif,0.9979955,-0.1375455131393275,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P2RuS7_relaxed.cif,-0.7053776,P2RuS7,2.0,1.4142135623730951
MatterGen-mp20-base,Sc3Ag2Ge3Au2_relaxed.cif,-0.00053693354,-0.4710745856650692,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc3Ag2Ge3Au2_relaxed.cif,-0.59562856,Sc3Ag2Ge3Au2,5.8,1.6
MatterGen-mp20-base,Rb3Sr2O5_relaxed.cif,0.9985105,-1.2399044379220543,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Sr2O5_relaxed.cif,-1.7866278,Rb3Sr2O5,4.4,1.2
MatterGen-mp20-base,Pr2H2Pt3Br2_relaxed.cif,-0.00034363195,-1.4068171385947217,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2H2Pt3Br2_relaxed.cif,-1.1343805,Pr2H2Pt3Br2,2.6666666666666665,1.632993161855452
MatterGen-mp20-base,RbCu(As2O5)2_relaxed.cif,0.9973421,-0.487505262369518,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbCu(As2O5)2_relaxed.cif,-1.6196971,RbCu(As2O5)2,2.0,1.224744871391589
MatterGen-mp20-base,RbVTeSeO8_relaxed.cif,0.999547,-0.968501931597648,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbVTeSeO8_relaxed.cif,-1.6458234,RbVTeSeO8,1.9166666666666667,1.1873172373979173
MatterGen-mp20-base,RbPbF5_relaxed.cif,1.0008574,-0.9905688043789544,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbPbF5_relaxed.cif,-2.5600295,RbPbF5,2.5714285714285716,2.1946130708196026
MatterGen-mp20-base,Pb2BrO2_relaxed.cif,0.9975672,-0.5095262390645309,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pb2BrO2_relaxed.cif,-1.4104878,Pb2BrO2,6.4,4.8
MatterGen-mp20-base,PrVCr3P_relaxed.cif,-0.001448378,-0.3924196764637548,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrVCr3P_relaxed.cif,-0.38959038,PrVCr3P,5.0,1.632993161855452
MatterGen-mp20-base,Rb3YI6_relaxed.cif,0.99927187,-0.0423579040765353,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3YI6_relaxed.cif,-1.6947116,Rb3YI6,3.1,1.9723082923316018
MatterGen-mp20-base,PrZrRh2_relaxed.cif,-0.0019526929,-0.9311085402434726,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrZrRh2_relaxed.cif,-0.68957436,PrZrRh2,8.0,0.0
MatterGen-mp20-base,Pr2SiBPd6_relaxed.cif,-0.00034145266,-0.0297448108795504,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2SiBPd6_relaxed.cif,-0.78163946,Pr2SiBPd6,4.0,3.286335345030997
MatterGen-mp20-base,Pr2AlZn_relaxed.cif,-0.00093892217,-9.70665964535885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2AlZn_relaxed.cif,-0.31737536,Pr2AlZn,8.0,0.0
MatterGen-mp20-base,Rb6P_relaxed.cif,-0.0015185475,-0.5651013985829639,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6P_relaxed.cif,-0.102632664,Rb6P,2.2857142857142856,1.749635530559413
MatterGen-mp20-base,RbSbO2_relaxed.cif,0.99927366,-0.6851541782002007,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbSbO2_relaxed.cif,-1.840065,RbSbO2,2.25,0.924211375534118
MatterGen-mp20-base,Pr4Sb2PbO13_relaxed.cif,1.0015953,-0.7169148688846948,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr4Sb2PbO13_relaxed.cif,-2.8216133,Pr4Sb2PbO13,2.9,2.3
MatterGen-mp20-base,PrNiSnBi_relaxed.cif,0.00034667552,-4.9131825264809366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrNiSnBi_relaxed.cif,-0.57489675,PrNiSnBi,4.0,0.7071067811865476
MatterGen-mp20-base,Sc2TlO3_relaxed.cif,0.0022579208,-1.4246493408404957,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2TlO3_relaxed.cif,-3.2216244,Sc2TlO3,4.0,1.4142135623730951
MatterGen-mp20-base,Rb2GdCl7_relaxed.cif,1.001488,-0.4163809931159176,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2GdCl7_relaxed.cif,-2.171285,Rb2GdCl7,2.2,1.8867962264113207
MatterGen-mp20-base,Sc2AgPd_relaxed.cif,-5.1259995e-05,-9.263509977177281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2AgPd_relaxed.cif,-0.56513846,Sc2AgPd,8.0,0.0
MatterGen-mp20-base,PrFe8C_relaxed.cif,-0.0011414886,-0.4736746239423238,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrFe8C_relaxed.cif,0.025108784,PrFe8C,4.1,2.3430749027719964
MatterGen-mp20-base,RbLiMn3FeO8_relaxed.cif,-0.00094985217,-0.0539202215363029,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbLiMn3FeO8_relaxed.cif,-1.8848875,RbLiMn3FeO8,3.857142857142857,1.64130361329658
MatterGen-mp20-base,SbTeRu2_relaxed.cif,-5.108118e-05,-7.587878505545399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbTeRu2_relaxed.cif,-0.17817947,SbTeRu2,7.0,1.0
MatterGen-mp20-base,Pr2ZnCuAs3_relaxed.cif,-0.0014065728,-0.1410412999451082,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2ZnCuAs3_relaxed.cif,-0.86776066,Pr2ZnCuAs3,3.4285714285714284,1.498298354528788
MatterGen-mp20-base,Pr3SiGe4_relaxed.cif,-0.00028926134,-0.107218008764633,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3SiGe4_relaxed.cif,-0.71957827,Pr3SiGe4,5.5,2.7838821814150108
MatterGen-mp20-base,PrSmY2_relaxed.cif,-0.0007648915,-0.4370869340974019,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSmY2_relaxed.cif,0.017055005,PrSmY2,12.0,0.0
MatterGen-mp20-base,Pr2NdY5_relaxed.cif,-0.00090474635,-0.0401450950510472,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2NdY5_relaxed.cif,0.017897487,Pr2NdY5,12.0,0.0
MatterGen-mp20-base,Rb6FeNiH10_relaxed.cif,0.9985846,-0.5984365022813855,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb6FeNiH10_relaxed.cif,-0.26605362,Rb6FeNiH10,2.8333333333333335,2.362907813126304
MatterGen-mp20-base,NiP3_relaxed.cif,-0.00034711882,-0.0538694480034814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiP3_relaxed.cif,-0.25401187,NiP3,4.0,0.816496580927726
MatterGen-mp20-base,PrCoSi_relaxed.cif,0.0012110546,-1.181740420739985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrCoSi_relaxed.cif,-0.6452843,PrCoSi,5.333333333333333,1.885618083164127
MatterGen-mp20-base,PrDy2Cu11P6_relaxed.cif,0.00017732754,-0.0472685037311163,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrDy2Cu11P6_relaxed.cif,-0.5438071,PrDy2Cu11P6,4.8,1.8601075237738274
MatterGen-mp20-base,Rb2HgBr_relaxed.cif,0.1351997,-0.3467118266179196,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2HgBr_relaxed.cif,-1.0877944,Rb2HgBr,4.5,1.118033988749895
MatterGen-mp20-base,Rb3LiO2_relaxed.cif,0.99811566,-1.5576871234775945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3LiO2_relaxed.cif,-1.3680946,Rb3LiO2,2.8333333333333335,1.5723301886761005
MatterGen-mp20-base,PrAlZn_relaxed.cif,-0.0014848337,-2.047413008954276,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrAlZn_relaxed.cif,-0.42867762,PrAlZn,6.0,4.242640687119285
MatterGen-mp20-base,Pr3Al_relaxed.cif,-0.0006799996,-7.21983491587968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Al_relaxed.cif,-0.1515816,Pr3Al,10.5,0.8660254037844386
MatterGen-mp20-base,Os(ClF3)2_relaxed.cif,-0.00075021014,-0.3469333703498877,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Os(ClF3)2_relaxed.cif,-1.826299,Os(ClF3)2,1.5555555555555556,1.5713484026367723
MatterGen-mp20-base,Sb3Te5As_relaxed.cif,0.9992795,-0.9475791236974728,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sb3Te5As_relaxed.cif,0.019256905,Sb3Te5As,5.333333333333333,1.247219128924647
MatterGen-mp20-base,NiF3_relaxed.cif,0.9984529,-1.4887086289483894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiF3_relaxed.cif,-1.7488799,NiF3,3.0,1.7320508075688772
MatterGen-mp20-base,P4H3O11_relaxed.cif,0.99873424,-0.9336873259870814,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/P4H3O11_relaxed.cif,-2.167183,P4H3O11,1.8888888888888888,0.9362388636862621
MatterGen-mp20-base,Ni3Ge2_relaxed.cif,-0.00037060678,-8.764818611078548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Ni3Ge2_relaxed.cif,-0.27922913,Ni3Ge2,8.0,0.6324555320336759
MatterGen-mp20-base,Sc2Tl5Cl13_relaxed.cif,1.0001974,-0.2456443483091969,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Sc2Tl5Cl13_relaxed.cif,-1.8232322,Sc2Tl5Cl13,2.3,1.676305461424021
MatterGen-mp20-base,Pr7Cu2Te4O7_relaxed.cif,1.0004759,-0.5257500476618228,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr7Cu2Te4O7_relaxed.cif,-2.572354,Pr7Cu2Te4O7,2.8,1.6309506430300091
MatterGen-mp20-base,RbAgS_relaxed.cif,0.0034208149,-0.0157363550701271,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbAgS_relaxed.cif,-0.7662058,RbAgS,6.0,4.242640687119285
MatterGen-mp20-base,Pr2NiHO6_relaxed.cif,1.000385,-3.0343822175381074,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2NiHO6_relaxed.cif,-2.2546644,Pr2NiHO6,3.4,2.709243436828813
MatterGen-mp20-base,PrSn3_relaxed.cif,0.0005543642,-9.904299916768709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/PrSn3_relaxed.cif,-0.5112592,PrSn3,12.0,0.0
MatterGen-mp20-base,RbMn2W3O14_relaxed.cif,0.99910533,-0.6623984428196925,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbMn2W3O14_relaxed.cif,-1.9299812,RbMn2W3O14,2.75,1.5771810295587503
MatterGen-mp20-base,Rb2CuSnBr6_relaxed.cif,0.9999579,-0.2761604247332035,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CuSnBr6_relaxed.cif,-1.1553075,Rb2CuSnBr6,4.8,3.919183588453085
MatterGen-mp20-base,SbPW2S3Cl11_relaxed.cif,1.0011613,-0.3576039658906034,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbPW2S3Cl11_relaxed.cif,-1.2313036,SbPW2S3Cl11,1.8888888888888888,1.3286956381223773
MatterGen-mp20-base,Pr3Bi3Ru4_relaxed.cif,-0.0024367496,-1.312973418319933,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr3Bi3Ru4_relaxed.cif,-0.17370936,Pr3Bi3Ru4,6.4,4.223742416388576
MatterGen-mp20-base,Rb3Sn4Ge_relaxed.cif,0.9998739,-0.0120734769302404,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb3Sn4Ge_relaxed.cif,-0.25466025,Rb3Sn4Ge,3.25,1.920286436967152
MatterGen-mp20-base,Rb7NdEuTe7_relaxed.cif,0.99628603,-0.0275625436459653,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb7NdEuTe7_relaxed.cif,-1.3443373,Rb7NdEuTe7,3.8125,2.4036105653786763
MatterGen-mp20-base,Rb2CrInF6_relaxed.cif,0.999733,-0.52112763864421,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Rb2CrInF6_relaxed.cif,-2.87631,Rb2CrInF6,3.0,2.449489742783178
MatterGen-mp20-base,SbTePb2_relaxed.cif,0.00079459697,-5.8637380807566783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/SbTePb2_relaxed.cif,-0.31583235,SbTePb2,6.0,0.0
MatterGen-mp20-base,RbTl(WO3)2_relaxed.cif,0.017002255,-2.1179477538884043e-07,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/RbTl(WO3)2_relaxed.cif,-1.9580258,RbTl(WO3)2,4.2,4.261455150532504
MatterGen-mp20-base,Pr2FeNiO8_relaxed.cif,0.9978125,-0.2179703985740765,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/Pr2FeNiO8_relaxed.cif,-2.0075104,Pr2FeNiO8,2.6666666666666665,2.6246692913372702
MatterGen-mp20-base,NiBO3_relaxed.cif,0.005461786,-0.9051428297080611,/home/xqhan/InvDesFlow3.0/PhononBench/MatterGen-gen/mp_20_base/relaxed/gpu2_part2/NiBO3_relaxed.cif,-1.7640897,NiBO3,2.2,1.6
LLaMA2-70B,llama2_70B_0.7_1.0_ErNiSn2_2779.yaml_relaxed.cif,0.0011406019,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_ErNiSn2_2779.yaml_relaxed.cif,-0.52852774,llama2_70B_0.7_1.0_ErNiSn2_2779.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_BiF2_3235.yaml_relaxed.cif,1.0011874,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BiF2_3235.yaml_relaxed.cif,-2.475561,llama2_70B_0.7_1.0_BiF2_3235.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_1.0_LiTi2Ni_2939.yaml_relaxed.cif,-0.0009473786,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiTi2Ni_2939.yaml_relaxed.cif,-0.14621527,llama2_70B_0.7_1.0_LiTi2Ni_2939.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Cs2InCuBr6_2661.yaml_relaxed.cif,0.9992701,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs2InCuBr6_2661.yaml_relaxed.cif,-1.1951206,llama2_70B_0.7_1.0_Cs2InCuBr6_2661.yaml,4.6,3.97994974842648
LLaMA2-70B,llama2_70B_0.7_1.0_Dy3Cu_3474.yaml_relaxed.cif,-0.00032896176,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy3Cu_3474.yaml_relaxed.cif,-0.034120545,llama2_70B_0.7_1.0_Dy3Cu_3474.yaml,4.75,3.766629793329841
LLaMA2-70B,llama2_70B_0.7_1.0_K3Co2_3434.yaml_relaxed.cif,-0.001799196,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3Co2_3434.yaml_relaxed.cif,0.93214035,llama2_70B_0.7_1.0_K3Co2_3434.yaml,2.4,0.48989794855663565
LLaMA2-70B,llama2_70B_0.7_1.0_Li2MnNbO6_3419.yaml_relaxed.cif,0.9892117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li2MnNbO6_3419.yaml_relaxed.cif,-2.2803664,llama2_70B_0.7_1.0_Li2MnNbO6_3419.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_1.0_Al3Rh_3012.yaml_relaxed.cif,0.00037296116,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Al3Rh_3012.yaml_relaxed.cif,-0.6260138,llama2_70B_0.7_1.0_Al3Rh_3012.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Al3Pd_3500.yaml_relaxed.cif,0.0018389709,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Al3Pd_3500.yaml_relaxed.cif,-0.42853677,llama2_70B_0.7_1.0_Al3Pd_3500.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_KHCl3_3075.yaml_relaxed.cif,0.0021392629,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KHCl3_3075.yaml_relaxed.cif,-0.68831146,llama2_70B_0.7_1.0_KHCl3_3075.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_La2CdH_3715.yaml_relaxed.cif,-0.0010938458,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La2CdH_3715.yaml_relaxed.cif,-0.39316833,llama2_70B_0.7_1.0_La2CdH_3715.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_1.0_Er2TmCu_3661.yaml_relaxed.cif,-0.00053216144,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Er2TmCu_3661.yaml_relaxed.cif,0.006803766,llama2_70B_0.7_1.0_Er2TmCu_3661.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_1.0_GdCo_3245.yaml_relaxed.cif,-0.0018234439,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdCo_3245.yaml_relaxed.cif,-0.8808428,llama2_70B_0.7_1.0_GdCo_3245.yaml,2.5,0.5
LLaMA2-70B,llama2_70B_0.7_1.0_Ce2GeTe_3652.yaml_relaxed.cif,0.00054661185,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ce2GeTe_3652.yaml_relaxed.cif,-1.1582451,llama2_70B_0.7_1.0_Ce2GeTe_3652.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3Co_3687.yaml_relaxed.cif,0.0008106865,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg3Co_3687.yaml_relaxed.cif,0.10073343,llama2_70B_0.7_1.0_Mg3Co_3687.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_EuTl2_2577.yaml_relaxed.cif,-0.0013699569,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_EuTl2_2577.yaml_relaxed.cif,-0.35624897,llama2_70B_0.7_1.0_EuTl2_2577.yaml,10.083333333333334,0.759202798262025
LLaMA2-70B,llama2_70B_0.7_1.0_Ba3C_3047.yaml_relaxed.cif,-0.0025953352,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba3C_3047.yaml_relaxed.cif,0.43070194,llama2_70B_0.7_1.0_Ba3C_3047.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_Dy3Cd_3677.yaml_relaxed.cif,-0.00024074689,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy3Cd_3677.yaml_relaxed.cif,-0.08312148,llama2_70B_0.7_1.0_Dy3Cd_3677.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Eu3CdO4_2595.yaml_relaxed.cif,-0.0057449304,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Eu3CdO4_2595.yaml_relaxed.cif,-2.8502536,llama2_70B_0.7_1.0_Eu3CdO4_2595.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CsKF4_3551.yaml_relaxed.cif,1.000101,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsKF4_3551.yaml_relaxed.cif,-2.1959076,llama2_70B_0.7_1.0_CsKF4_3551.yaml,2.9166666666666665,2.691292543659191
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2NF2_3241.yaml_relaxed.cif,0.9993273,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2NF2_3241.yaml_relaxed.cif,-2.6350262,llama2_70B_0.7_1.0_Mg2NF2_3241.yaml,3.2,0.9797958971132713
LLaMA2-70B,llama2_70B_0.7_1.0_Ba3Fe_3230.yaml_relaxed.cif,-0.0002510324,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba3Fe_3230.yaml_relaxed.cif,0.7929925,llama2_70B_0.7_1.0_Ba3Fe_3230.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3IrO_3656.yaml_relaxed.cif,0.0008125454,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3IrO_3656.yaml_relaxed.cif,-1.5018154,llama2_70B_0.7_1.0_Gd3IrO_3656.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_La(Co2Sn)2_3468.yaml_relaxed.cif,0.0005487427,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La(Co2Sn)2_3468.yaml_relaxed.cif,-0.017404184,llama2_70B_0.7_1.0_La(Co2Sn)2_3468.yaml,4.857142857142857,2.0995626366712954
LLaMA2-70B,llama2_70B_0.7_1.0_AuO_2561.yaml_relaxed.cif,-0.0010082498,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_AuO_2561.yaml_relaxed.cif,0.103141755,llama2_70B_0.7_1.0_AuO_2561.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_GdSn3Rh_2753.yaml_relaxed.cif,0.00038873404,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdSn3Rh_2753.yaml_relaxed.cif,-0.644742,llama2_70B_0.7_1.0_GdSn3Rh_2753.yaml,3.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_1.0_Er(MnSn)2_2756.yaml_relaxed.cif,-0.0004695244,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Er(MnSn)2_2756.yaml_relaxed.cif,-0.081317484,llama2_70B_0.7_1.0_Er(MnSn)2_2756.yaml,6.0,3.03315017762062
LLaMA2-70B,llama2_70B_0.7_1.0_CsGd2O4_3056.yaml_relaxed.cif,0.9987984,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsGd2O4_3056.yaml_relaxed.cif,-3.0894682,llama2_70B_0.7_1.0_CsGd2O4_3056.yaml,3.357142857142857,1.3420210162897097
LLaMA2-70B,llama2_70B_0.7_1.0_Eu(FeGe2)2_2518.yaml_relaxed.cif,7.969886e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Eu(FeGe2)2_2518.yaml_relaxed.cif,-0.31605193,llama2_70B_0.7_1.0_Eu(FeGe2)2_2518.yaml,5.428571428571429,3.2450904833144416
LLaMA2-70B,llama2_70B_0.7_1.0_Dy3CuO6_2741.yaml_relaxed.cif,0.9967549,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy3CuO6_2741.yaml_relaxed.cif,-3.2238145,llama2_70B_0.7_1.0_Dy3CuO6_2741.yaml,2.8,1.661324772583615
LLaMA2-70B,llama2_70B_0.7_1.0_Li2NbO2_3631.yaml_relaxed.cif,0.0029376037,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li2NbO2_3631.yaml_relaxed.cif,-2.0654144,llama2_70B_0.7_1.0_Li2NbO2_3631.yaml,3.4,0.7999999999999999
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3Hf_3510.yaml_relaxed.cif,-0.0010519065,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3Hf_3510.yaml_relaxed.cif,-0.02016811,llama2_70B_0.7_1.0_Gd3Hf_3510.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3Ni2_3348.yaml_relaxed.cif,-0.0011303052,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3Ni2_3348.yaml_relaxed.cif,-0.31027082,llama2_70B_0.7_1.0_Gd3Ni2_3348.yaml,4.4,0.4898979485566356
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2PdRh_683.yaml_relaxed.cif,-9.970367e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2PdRh_683.yaml_relaxed.cif,-0.729162,llama2_70B_0.7_0.7_Zr2PdRh_683.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CsGeS3_2893.yaml_relaxed.cif,0.9994279,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsGeS3_2893.yaml_relaxed.cif,-1.023687,llama2_70B_0.7_1.0_CsGeS3_2893.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Cu2SnO_2558.yaml_relaxed.cif,-0.0021466985,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cu2SnO_2558.yaml_relaxed.cif,-0.2604925,llama2_70B_0.7_1.0_Cu2SnO_2558.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_CsPt2_3728.yaml_relaxed.cif,-0.0016023293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsPt2_3728.yaml_relaxed.cif,0.04512793,llama2_70B_0.7_1.0_CsPt2_3728.yaml,2.6666666666666665,0.9428090415820635
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LLaMA2-70B,llama2_70B_0.7_1.0_Li3VO6_2810.yaml_relaxed.cif,0.9984937,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li3VO6_2810.yaml_relaxed.cif,-1.8473436,llama2_70B_0.7_1.0_Li3VO6_2810.yaml,2.1,1.4798648586948744
LLaMA2-70B,llama2_70B_0.7_1.0_Ho2AlN2_3328.yaml_relaxed.cif,1.0010917,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho2AlN2_3328.yaml_relaxed.cif,-1.4974955,llama2_70B_0.7_1.0_Ho2AlN2_3328.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_1.0_Li2Mn2O5_3632.yaml_relaxed.cif,0.0065358765,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li2Mn2O5_3632.yaml_relaxed.cif,-1.784311,llama2_70B_0.7_1.0_Li2Mn2O5_3632.yaml,3.0555555555555554,1.3111581912451051
LLaMA2-70B,llama2_70B_0.7_1.0_AlV4_2790.yaml_relaxed.cif,-0.00011947006,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_AlV4_2790.yaml_relaxed.cif,-0.078813046,llama2_70B_0.7_1.0_AlV4_2790.yaml,5.8,2.5612496949731396
LLaMA2-70B,llama2_70B_0.7_1.0_Ho2Cd_2585.yaml_relaxed.cif,-0.0012022108,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho2Cd_2585.yaml_relaxed.cif,-0.21346155,llama2_70B_0.7_1.0_Ho2Cd_2585.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd2Au_3741.yaml_relaxed.cif,0.0005590096,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd2Au_3741.yaml_relaxed.cif,-0.5173466,llama2_70B_0.7_1.0_Gd2Au_3741.yaml,4.666666666666667,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_1.0_Co3Cu_2708.yaml_relaxed.cif,-0.00020897388,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Co3Cu_2708.yaml_relaxed.cif,0.062693566,llama2_70B_0.7_1.0_Co3Cu_2708.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Cs3SnO4_3439.yaml_relaxed.cif,0.00016527995,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs3SnO4_3439.yaml_relaxed.cif,-0.78954005,llama2_70B_0.7_1.0_Cs3SnO4_3439.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_DyO3_2749.yaml_relaxed.cif,0.0023526102,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_DyO3_2749.yaml_relaxed.cif,-2.484507,llama2_70B_0.7_1.0_DyO3_2749.yaml,2.25,2.222048604328897
LLaMA2-70B,llama2_70B_0.7_1.0_GdY_2545.yaml_relaxed.cif,-0.000632558,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdY_2545.yaml_relaxed.cif,0.034435064,llama2_70B_0.7_1.0_GdY_2545.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ho3Cu10_3281.yaml_relaxed.cif,0.0006785542,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho3Cu10_3281.yaml_relaxed.cif,-0.20899919,llama2_70B_0.7_1.0_Ho3Cu10_3281.yaml,7.076923076923077,1.071414482860317
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LLaMA2-70B,llama2_70B_0.7_1.0_K2ReN_3739.yaml_relaxed.cif,-0.0009565726,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2ReN_3739.yaml_relaxed.cif,1.2218488,llama2_70B_0.7_1.0_K2ReN_3739.yaml,9.0,2.1213203435596424
LLaMA2-70B,llama2_70B_0.7_1.0_Ce3PdO4_3194.yaml_relaxed.cif,-0.0016406104,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ce3PdO4_3194.yaml_relaxed.cif,-2.9130268,llama2_70B_0.7_1.0_Ce3PdO4_3194.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K3Ta2O4_2938.yaml_relaxed.cif,0.99912024,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3Ta2O4_2938.yaml_relaxed.cif,-2.1298575,llama2_70B_0.7_1.0_K3Ta2O4_2938.yaml,2.0555555555555554,1.0258991840344103
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LLaMA2-70B,llama2_70B_0.7_1.0_Ar3Mg2_2828.yaml_relaxed.cif,1.0020659,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ar3Mg2_2828.yaml_relaxed.cif,-0.005311668,llama2_70B_0.7_1.0_Ar3Mg2_2828.yaml,3.25,2.1418449990603894
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LLaMA2-70B,llama2_70B_0.7_1.0_Ba2BiWO6_2892.yaml_relaxed.cif,0.99801123,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2BiWO6_2892.yaml_relaxed.cif,-2.5521405,llama2_70B_0.7_1.0_Ba2BiWO6_2892.yaml,2.8,2.227105745132009
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LLaMA2-70B,llama2_70B_0.7_1.0_Mg2CdF7_3023.yaml_relaxed.cif,0.98114383,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2CdF7_3023.yaml_relaxed.cif,-2.8561525,llama2_70B_0.7_1.0_Mg2CdF7_3023.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_CsMoO2_3006.yaml_relaxed.cif,0.99762154,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsMoO2_3006.yaml_relaxed.cif,-1.6928822,llama2_70B_0.7_1.0_CsMoO2_3006.yaml,3.5,1.6583123951777
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LLaMA2-70B,llama2_70B_0.7_0.7_Zr2RuPt_399.yaml_relaxed.cif,0.000117931515,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2RuPt_399.yaml_relaxed.cif,-0.8529669,llama2_70B_0.7_0.7_Zr2RuPt_399.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CsSe_3651.yaml_relaxed.cif,-0.00088296086,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsSe_3651.yaml_relaxed.cif,-0.8320396,llama2_70B_0.7_1.0_CsSe_3651.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2NdGaO6_3344.yaml_relaxed.cif,0.001323998,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2NdGaO6_3344.yaml_relaxed.cif,-2.8183818,llama2_70B_0.7_1.0_Ba2NdGaO6_3344.yaml,4.2,4.354308211415448
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LLaMA2-70B,llama2_70B_0.7_1.0_KPRh_3598.yaml_relaxed.cif,0.9988017,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KPRh_3598.yaml_relaxed.cif,-0.3813914,llama2_70B_0.7_1.0_KPRh_3598.yaml,5.333333333333333,4.784233364802441
LLaMA2-70B,llama2_70B_0.7_1.0_Dy2YTm_2871.yaml_relaxed.cif,-0.00084526837,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy2YTm_2871.yaml_relaxed.cif,0.11717355,llama2_70B_0.7_1.0_Dy2YTm_2871.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_DyMn3O6_2937.yaml_relaxed.cif,0.012287911,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_DyMn3O6_2937.yaml_relaxed.cif,-2.455679,llama2_70B_0.7_1.0_DyMn3O6_2937.yaml,3.0,1.0954451150103321
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LLaMA2-70B,llama2_70B_0.7_1.0_Eu2TiSn_3263.yaml_relaxed.cif,9.866059e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Eu2TiSn_3263.yaml_relaxed.cif,0.057140455,llama2_70B_0.7_1.0_Eu2TiSn_3263.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_KTcO_3129.yaml_relaxed.cif,0.99814117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KTcO_3129.yaml_relaxed.cif,-1.2144325,llama2_70B_0.7_1.0_KTcO_3129.yaml,2.25,0.924211375534118
LLaMA2-70B,llama2_70B_0.7_1.0_CeNi2_3081.yaml_relaxed.cif,-0.00044969097,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CeNi2_3081.yaml_relaxed.cif,-0.42311877,llama2_70B_0.7_1.0_CeNi2_3081.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Cs3RhO8_2647.yaml_relaxed.cif,0.99849606,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs3RhO8_2647.yaml_relaxed.cif,-1.075475,llama2_70B_0.7_1.0_Cs3RhO8_2647.yaml,2.5833333333333335,2.0190069065976193
LLaMA2-70B,llama2_70B_0.7_1.0_KBeO_3050.yaml_relaxed.cif,0.99875975,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KBeO_3050.yaml_relaxed.cif,-1.687013,llama2_70B_0.7_1.0_KBeO_3050.yaml,1.6666666666666667,0.7453559924999298
LLaMA2-70B,llama2_70B_0.7_1.0_BaMn2O4_3579.yaml_relaxed.cif,0.9984696,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaMn2O4_3579.yaml_relaxed.cif,-2.1896937,llama2_70B_0.7_1.0_BaMn2O4_3579.yaml,2.7857142857142856,1.2058530725810093
LLaMA2-70B,llama2_70B_0.7_1.0_Dy2CuAu_3045.yaml_relaxed.cif,-0.0007169172,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy2CuAu_3045.yaml_relaxed.cif,-0.5231951,llama2_70B_0.7_1.0_Dy2CuAu_3045.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_LiPbBr2_3629.yaml_relaxed.cif,0.99706066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiPbBr2_3629.yaml_relaxed.cif,-1.3782077,llama2_70B_0.7_1.0_LiPbBr2_3629.yaml,2.75,1.1989578808281798
LLaMA2-70B,llama2_70B_0.7_1.0_K2CuRh_3164.yaml_relaxed.cif,-0.002069112,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2CuRh_3164.yaml_relaxed.cif,0.8073251,llama2_70B_0.7_1.0_K2CuRh_3164.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K3PtO6_3428.yaml_relaxed.cif,0.99564576,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3PtO6_3428.yaml_relaxed.cif,-1.2011048,llama2_70B_0.7_1.0_K3PtO6_3428.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_1.0_Cs3CdCl6_3144.yaml_relaxed.cif,1.0021452,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs3CdCl6_3144.yaml_relaxed.cif,-1.9458984,llama2_70B_0.7_1.0_Cs3CdCl6_3144.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_1.0_K3As_2827.yaml_relaxed.cif,0.99728525,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3As_2827.yaml_relaxed.cif,-0.28583524,llama2_70B_0.7_1.0_K3As_2827.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K2O2F_3539.yaml_relaxed.cif,0.9995178,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2O2F_3539.yaml_relaxed.cif,-1.7433673,llama2_70B_0.7_1.0_K2O2F_3539.yaml,3.7,1.676305461424021
LLaMA2-70B,llama2_70B_0.7_1.0_K2MgW2O5_3167.yaml_relaxed.cif,0.9976052,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2MgW2O5_3167.yaml_relaxed.cif,-1.8068622,llama2_70B_0.7_1.0_K2MgW2O5_3167.yaml,3.4,1.42828568570857
LLaMA2-70B,llama2_70B_0.7_1.0_GdPt4_3495.yaml_relaxed.cif,-0.0017648004,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdPt4_3495.yaml_relaxed.cif,0.31971306,llama2_70B_0.7_1.0_GdPt4_3495.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2IrPt_411.yaml_relaxed.cif,3.260374e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2IrPt_411.yaml_relaxed.cif,-0.94154847,llama2_70B_0.7_0.7_Zr2IrPt_411.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_LiPm3_2993.yaml_relaxed.cif,-0.0014309995,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiPm3_2993.yaml_relaxed.cif,0.22024703,llama2_70B_0.7_1.0_LiPm3_2993.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ba3N2_3735.yaml_relaxed.cif,-0.0015952699,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba3N2_3735.yaml_relaxed.cif,-0.62396914,llama2_70B_0.7_1.0_Ba3N2_3735.yaml,3.0,1.8973665961010275
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LLaMA2-70B,llama2_70B_0.7_1.0_Mg2Al2O9_2941.yaml_relaxed.cif,0.99865866,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2Al2O9_2941.yaml_relaxed.cif,-2.028683,llama2_70B_0.7_1.0_Mg2Al2O9_2941.yaml,2.0,1.1766968108291043
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LLaMA2-70B,llama2_70B_0.7_1.0_CaSn_2834.yaml_relaxed.cif,1.0090586,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CaSn_2834.yaml_relaxed.cif,-0.6368736,llama2_70B_0.7_1.0_CaSn_2834.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_La3MgAl4_3121.yaml_relaxed.cif,0.00047124922,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La3MgAl4_3121.yaml_relaxed.cif,-0.35784462,llama2_70B_0.7_1.0_La3MgAl4_3121.yaml,4.75,1.920286436967152
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LLaMA2-70B,llama2_70B_0.7_1.0_Li2CuF3_2712.yaml_relaxed.cif,1.0000926,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li2CuF3_2712.yaml_relaxed.cif,-2.5257845,llama2_70B_0.7_1.0_Li2CuF3_2712.yaml,2.6666666666666665,1.1055415967851332
LLaMA2-70B,llama2_70B_0.7_1.0_CdS2_3022.yaml_relaxed.cif,1.0006418,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CdS2_3022.yaml_relaxed.cif,-0.7168454,llama2_70B_0.7_1.0_CdS2_3022.yaml,2.3333333333333335,1.4337208778404378
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LLaMA2-70B,llama2_70B_0.7_1.0_LiEr2F8_2946.yaml_relaxed.cif,1.0010221,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiEr2F8_2946.yaml_relaxed.cif,-3.8303165,llama2_70B_0.7_1.0_LiEr2F8_2946.yaml,2.5454545454545454,2.0164611829835306
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LLaMA2-70B,llama2_70B_0.7_1.0_BaI_2666.yaml_relaxed.cif,0.99869025,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaI_2666.yaml_relaxed.cif,-1.4457288,llama2_70B_0.7_1.0_BaI_2666.yaml,4.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Zr2Pt_457.yaml_relaxed.cif,0.0006608404,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2Pt_457.yaml_relaxed.cif,-0.69755983,llama2_70B_0.7_0.7_Zr2Pt_457.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2TlO4_2503.yaml_relaxed.cif,0.99887156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2TlO4_2503.yaml_relaxed.cif,-2.0807269,llama2_70B_0.7_1.0_Mg2TlO4_2503.yaml,4.571428571428571,0.9035079029052514
LLaMA2-70B,llama2_70B_0.7_1.0_K2MnO4_3443.yaml_relaxed.cif,0.0026690066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2MnO4_3443.yaml_relaxed.cif,-1.4138833,llama2_70B_0.7_1.0_K2MnO4_3443.yaml,2.642857142857143,1.6736249305514257
LLaMA2-70B,llama2_70B_0.7_1.0_Li3MnO3_3470.yaml_relaxed.cif,0.9982271,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li3MnO3_3470.yaml_relaxed.cif,-1.8556303,llama2_70B_0.7_1.0_Li3MnO3_3470.yaml,3.2857142857142856,1.385051387833237
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CuSn_15.yaml_relaxed.cif,-0.00012285262,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2CuSn_15.yaml_relaxed.cif,-0.41744807,llama2_70B_0.7_0.7_Zr2CuSn_15.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CaAu4_3465.yaml_relaxed.cif,0.0004246384,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CaAu4_3465.yaml_relaxed.cif,-0.49510103,llama2_70B_0.7_1.0_CaAu4_3465.yaml,7.1,0.9433981132056605
LLaMA2-70B,llama2_70B_0.7_1.0_Al3Ni_2560.yaml_relaxed.cif,0.0006801747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Al3Ni_2560.yaml_relaxed.cif,-0.32540688,llama2_70B_0.7_1.0_Al3Ni_2560.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ce3P_2738.yaml_relaxed.cif,-0.00033429638,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ce3P_2738.yaml_relaxed.cif,-0.5410718,llama2_70B_0.7_1.0_Ce3P_2738.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3Er11_3734.yaml_relaxed.cif,-0.000754375,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3Er11_3734.yaml_relaxed.cif,0.09028308,llama2_70B_0.7_1.0_Gd3Er11_3734.yaml,7.142857142857143,1.4568627181693672
LLaMA2-70B,llama2_70B_0.7_0.7_Zr3Pt2_1109.yaml_relaxed.cif,-2.2556633e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr3Pt2_1109.yaml_relaxed.cif,0.5027952,llama2_70B_0.7_0.7_Zr3Pt2_1109.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2PdRu_3260.yaml_relaxed.cif,0.0004224591,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2PdRu_3260.yaml_relaxed.cif,-0.3904127,llama2_70B_0.7_1.0_Mg2PdRu_3260.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Dy3Ir_2743.yaml_relaxed.cif,-0.0008934103,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy3Ir_2743.yaml_relaxed.cif,-0.5311665,llama2_70B_0.7_1.0_Dy3Ir_2743.yaml,4.0,2.449489742783178
LLaMA2-70B,llama2_70B_0.7_1.0_HgBi_3742.yaml_relaxed.cif,-0.001447551,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_HgBi_3742.yaml_relaxed.cif,0.035653055,llama2_70B_0.7_1.0_HgBi_3742.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Li3AgO6_3666.yaml_relaxed.cif,-0.0018136874,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li3AgO6_3666.yaml_relaxed.cif,-1.1621375,llama2_70B_0.7_1.0_Li3AgO6_3666.yaml,3.4,1.42828568570857
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2InCuO6_3295.yaml_relaxed.cif,0.0038914457,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2InCuO6_3295.yaml_relaxed.cif,-1.9671911,llama2_70B_0.7_1.0_Ba2InCuO6_3295.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_1.0_GaCuS2_3524.yaml_relaxed.cif,0.99945617,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GaCuS2_3524.yaml_relaxed.cif,-0.84116566,llama2_70B_0.7_1.0_GaCuS2_3524.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K2NiSn_2513.yaml_relaxed.cif,0.0009970777,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2NiSn_2513.yaml_relaxed.cif,0.58385706,llama2_70B_0.7_1.0_K2NiSn_2513.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd2CuPt2_3569.yaml_relaxed.cif,-0.00044517592,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd2CuPt2_3569.yaml_relaxed.cif,-0.9480245,llama2_70B_0.7_1.0_Gd2CuPt2_3569.yaml,6.8,1.9390719429665317
LLaMA2-70B,llama2_70B_0.7_1.0_K4Ta3O12_3395.yaml_relaxed.cif,0.9964888,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K4Ta3O12_3395.yaml_relaxed.cif,-2.4697666,llama2_70B_0.7_1.0_K4Ta3O12_3395.yaml,2.263157894736842,1.4811839241547673
LLaMA2-70B,llama2_70B_0.7_0.7_Zr3Tl_1035.yaml_relaxed.cif,0.00014996901,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr3Tl_1035.yaml_relaxed.cif,-0.08235443,llama2_70B_0.7_0.7_Zr3Tl_1035.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Eu3ZnO_3064.yaml_relaxed.cif,-0.0028723516,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Eu3ZnO_3064.yaml_relaxed.cif,-1.245915,llama2_70B_0.7_1.0_Eu3ZnO_3064.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_LiMn(PO4)2_3013.yaml_relaxed.cif,0.99904716,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiMn(PO4)2_3013.yaml_relaxed.cif,-2.1460607,llama2_70B_0.7_1.0_LiMn(PO4)2_3013.yaml,1.8333333333333333,1.0671873729054748
LLaMA2-70B,llama2_70B_0.7_1.0_CsEuF6_3253.yaml_relaxed.cif,0.0013139397,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsEuF6_3253.yaml_relaxed.cif,-3.242817,llama2_70B_0.7_1.0_CsEuF6_3253.yaml,2.25,2.165063509461097
LLaMA2-70B,llama2_70B_0.7_1.0_LaEu3_3712.yaml_relaxed.cif,-0.0025414452,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LaEu3_3712.yaml_relaxed.cif,-0.014649808,llama2_70B_0.7_1.0_LaEu3_3712.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ba5N6_3073.yaml_relaxed.cif,1.0015174,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba5N6_3073.yaml_relaxed.cif,-0.58890975,llama2_70B_0.7_1.0_Ba5N6_3073.yaml,2.590909090909091,1.5567767081403374
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LLaMA2-70B,llama2_70B_0.7_1.0_BaAlO3_3429.yaml_relaxed.cif,0.9992181,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaAlO3_3429.yaml_relaxed.cif,-2.6369715,llama2_70B_0.7_1.0_BaAlO3_3429.yaml,2.6,1.624807680927192
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LLaMA2-70B,llama2_70B_0.7_1.0_CsTl2O3_2921.yaml_relaxed.cif,0.99944293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsTl2O3_2921.yaml_relaxed.cif,-0.9281839,llama2_70B_0.7_1.0_CsTl2O3_2921.yaml,2.0,1.0801234497346435
LLaMA2-70B,llama2_70B_0.7_1.0_CeCo3_3717.yaml_relaxed.cif,-0.0028140247,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CeCo3_3717.yaml_relaxed.cif,-0.021685988,llama2_70B_0.7_1.0_CeCo3_3717.yaml,10.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Li2Cr3O4_3210.yaml_relaxed.cif,0.9979117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li2Cr3O4_3210.yaml_relaxed.cif,-1.8725024,llama2_70B_0.7_1.0_Li2Cr3O4_3210.yaml,3.8333333333333335,0.7637626158259734
LLaMA2-70B,llama2_70B_0.7_1.0_Ho2Cu2O5_3297.yaml_relaxed.cif,-0.0017638691,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho2Cu2O5_3297.yaml_relaxed.cif,-2.5211568,llama2_70B_0.7_1.0_Ho2Cu2O5_3297.yaml,2.7777777777777777,1.4740554623801778
LLaMA2-70B,llama2_70B_0.7_1.0_Ce3Ni_2949.yaml_relaxed.cif,-0.000792522,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ce3Ni_2949.yaml_relaxed.cif,-0.055253103,llama2_70B_0.7_1.0_Ce3Ni_2949.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3Zn_2596.yaml_relaxed.cif,-0.0011001602,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3Zn_2596.yaml_relaxed.cif,0.003345251,llama2_70B_0.7_1.0_Gd3Zn_2596.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CsBa4O6_3498.yaml_relaxed.cif,0.99804735,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsBa4O6_3498.yaml_relaxed.cif,-2.2203164,llama2_70B_0.7_1.0_CsBa4O6_3498.yaml,2.8181818181818183,1.3696835612108513
LLaMA2-70B,llama2_70B_0.7_1.0_K2Pt3_3462.yaml_relaxed.cif,-0.0025849268,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2Pt3_3462.yaml_relaxed.cif,-0.2229113,llama2_70B_0.7_1.0_K2Pt3_3462.yaml,3.9,1.5132745950421556
LLaMA2-70B,llama2_70B_0.7_1.0_LiV2O6_2911.yaml_relaxed.cif,0.9980937,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiV2O6_2911.yaml_relaxed.cif,-1.6813588,llama2_70B_0.7_1.0_LiV2O6_2911.yaml,2.2222222222222223,1.6850834320114558
LLaMA2-70B,llama2_70B_0.7_1.0_Cd3Cu_3374.yaml_relaxed.cif,-0.0034255981,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cd3Cu_3374.yaml_relaxed.cif,0.066121355,llama2_70B_0.7_1.0_Cd3Cu_3374.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_KF3_3536.yaml_relaxed.cif,1.0008104,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KF3_3536.yaml_relaxed.cif,-1.8267422,llama2_70B_0.7_1.0_KF3_3536.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_CuW3C8_2654.yaml_relaxed.cif,0.0013770536,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CuW3C8_2654.yaml_relaxed.cif,0.28843394,llama2_70B_0.7_1.0_CuW3C8_2654.yaml,2.5,1.3844373104863459
LLaMA2-70B,llama2_70B_0.7_1.0_Cu3Ir_3030.yaml_relaxed.cif,0.00023724511,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cu3Ir_3030.yaml_relaxed.cif,0.018577546,llama2_70B_0.7_1.0_Cu3Ir_3030.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2ReSn_2926.yaml_relaxed.cif,-0.0003800206,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2ReSn_2926.yaml_relaxed.cif,0.45924106,llama2_70B_0.7_1.0_Mg2ReSn_2926.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K2SnSb9_2808.yaml_relaxed.cif,0.9992386,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2SnSb9_2808.yaml_relaxed.cif,-0.26780054,llama2_70B_0.7_1.0_K2SnSb9_2808.yaml,3.6666666666666665,1.7480147469502525
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3Cu13_2522.yaml_relaxed.cif,-0.0002538301,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3Cu13_2522.yaml_relaxed.cif,-0.1515314,llama2_70B_0.7_1.0_Gd3Cu13_2522.yaml,7.1875,2.3510303592255033
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2Ga_2568.yaml_relaxed.cif,-0.0018213056,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2Ga_2568.yaml_relaxed.cif,-0.26392487,llama2_70B_0.7_1.0_Ba2Ga_2568.yaml,4.0,2.581988897471611
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LLaMA2-70B,llama2_70B_0.7_1.0_CaY3_2787.yaml_relaxed.cif,-0.0011681803,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CaY3_2787.yaml_relaxed.cif,0.24220872,llama2_70B_0.7_1.0_CaY3_2787.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Er2AlNi_2604.yaml_relaxed.cif,-0.0005322732,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Er2AlNi_2604.yaml_relaxed.cif,-0.37330014,llama2_70B_0.7_1.0_Er2AlNi_2604.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_LaY(CuO3)2_3360.yaml_relaxed.cif,-0.0006070994,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LaY(CuO3)2_3360.yaml_relaxed.cif,-2.3453245,llama2_70B_0.7_1.0_LaY(CuO3)2_3360.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_KNb_3169.yaml_relaxed.cif,-0.0011034645,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KNb_3169.yaml_relaxed.cif,0.36708602,llama2_70B_0.7_1.0_KNb_3169.yaml,5.083333333333333,3.06752705321766
LLaMA2-70B,llama2_70B_0.7_1.0_Ce3F8_3290.yaml_relaxed.cif,0.99830997,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ce3F8_3290.yaml_relaxed.cif,-4.2051787,llama2_70B_0.7_1.0_Ce3F8_3290.yaml,4.363636363636363,2.2268088570756164
LLaMA2-70B,llama2_70B_0.7_1.0_Cd3Ni_2538.yaml_relaxed.cif,-0.002592843,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cd3Ni_2538.yaml_relaxed.cif,0.022127494,llama2_70B_0.7_1.0_Cd3Ni_2538.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2Mn5Sn2_2686.yaml_relaxed.cif,-0.0014778003,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2Mn5Sn2_2686.yaml_relaxed.cif,0.07973163,llama2_70B_0.7_1.0_Mg2Mn5Sn2_2686.yaml,5.055555555555555,3.341194434167754
LLaMA2-70B,llama2_70B_0.7_1.0_La5Fe4_3321.yaml_relaxed.cif,-0.0013219267,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La5Fe4_3321.yaml_relaxed.cif,0.016705811,llama2_70B_0.7_1.0_La5Fe4_3321.yaml,2.388888888888889,1.1613636089092707
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3AlF8_2859.yaml_relaxed.cif,1.0006758,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg3AlF8_2859.yaml_relaxed.cif,-3.6917737,llama2_70B_0.7_1.0_Mg3AlF8_2859.yaml,2.4166666666666665,1.6051133570215186
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3Ru_2822.yaml_relaxed.cif,-0.0004448071,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3Ru_2822.yaml_relaxed.cif,0.14063278,llama2_70B_0.7_1.0_Gd3Ru_2822.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3U2_2919.yaml_relaxed.cif,-0.00066544116,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3U2_2919.yaml_relaxed.cif,0.19477516,llama2_70B_0.7_1.0_Gd3U2_2919.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2BiO4_2800.yaml_relaxed.cif,1.0005969,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2BiO4_2800.yaml_relaxed.cif,-2.1905997,llama2_70B_0.7_1.0_Ba2BiO4_2800.yaml,2.4285714285714284,1.5452362609131383
LLaMA2-70B,llama2_70B_0.7_1.0_Cd3Se4_3460.yaml_relaxed.cif,0.99886096,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cd3Se4_3460.yaml_relaxed.cif,-0.5778309,llama2_70B_0.7_1.0_Cd3Se4_3460.yaml,3.0714285714285716,0.9609731462195507
LLaMA2-70B,llama2_70B_0.7_1.0_GdPd2_3009.yaml_relaxed.cif,-0.0005000569,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdPd2_3009.yaml_relaxed.cif,-0.9034821,llama2_70B_0.7_1.0_GdPd2_3009.yaml,10.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_1.0_La3CuC4_3719.yaml_relaxed.cif,-2.708286e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La3CuC4_3719.yaml_relaxed.cif,0.94811404,llama2_70B_0.7_1.0_La3CuC4_3719.yaml,2.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_BaPN3_3590.yaml_relaxed.cif,1.0007043,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaPN3_3590.yaml_relaxed.cif,-0.1651242,llama2_70B_0.7_1.0_BaPN3_3590.yaml,2.2,1.7204650534085253
LLaMA2-70B,llama2_70B_0.7_0.7_Zr3MnC_944.yaml_relaxed.cif,-0.0010241047,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr3MnC_944.yaml_relaxed.cif,-0.278097,llama2_70B_0.7_0.7_Zr3MnC_944.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2PdO6_3618.yaml_relaxed.cif,0.999053,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2PdO6_3618.yaml_relaxed.cif,-1.7401013,llama2_70B_0.7_1.0_Ba2PdO6_3618.yaml,2.3333333333333335,1.7638342073763937
LLaMA2-70B,llama2_70B_0.7_1.0_CsB10O3_3000.yaml_relaxed.cif,0.99980235,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsB10O3_3000.yaml_relaxed.cif,-0.75053287,llama2_70B_0.7_1.0_CsB10O3_3000.yaml,2.25,1.153411090139653
LLaMA2-70B,llama2_70B_0.7_1.0_KN_2680.yaml_relaxed.cif,-0.0014947876,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KN_2680.yaml_relaxed.cif,0.3819746,llama2_70B_0.7_1.0_KN_2680.yaml,4.0,2.0
LLaMA2-70B,llama2_70B_0.7_1.0_K3Sb4_3098.yaml_relaxed.cif,-0.0009465851,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3Sb4_3098.yaml_relaxed.cif,-0.3970989,llama2_70B_0.7_1.0_K3Sb4_3098.yaml,4.0,2.32992949004287
LLaMA2-70B,llama2_70B_0.7_1.0_Li3Mn2F8_3097.yaml_relaxed.cif,1.0009723,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li3Mn2F8_3097.yaml_relaxed.cif,-2.971532,llama2_70B_0.7_1.0_Li3Mn2F8_3097.yaml,2.769230769230769,1.186711432349347
LLaMA2-70B,llama2_70B_0.7_1.0_Gd2AlO6_3679.yaml_relaxed.cif,1.0002682,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd2AlO6_3679.yaml_relaxed.cif,-2.8547099,llama2_70B_0.7_1.0_Gd2AlO6_3679.yaml,2.4444444444444446,2.165954298846436
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2ZrPO6_3136.yaml_relaxed.cif,0.99911463,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2ZrPO6_3136.yaml_relaxed.cif,-3.1926303,llama2_70B_0.7_1.0_Ba2ZrPO6_3136.yaml,2.0,1.3416407864998738
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LLaMA2-70B,llama2_70B_0.7_1.0_DyS_3025.yaml_relaxed.cif,-0.0018907748,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_DyS_3025.yaml_relaxed.cif,-2.0802662,llama2_70B_0.7_1.0_DyS_3025.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Li2NiPbO6_3711.yaml_relaxed.cif,0.9960588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li2NiPbO6_3711.yaml_relaxed.cif,-1.0835179,llama2_70B_0.7_1.0_Li2NiPbO6_3711.yaml,4.2,1.3266499161421599
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LLaMA2-70B,llama2_70B_0.7_1.0_Ba2DyFeO6_3560.yaml_relaxed.cif,0.0011931993,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2DyFeO6_3560.yaml_relaxed.cif,-2.6898263,llama2_70B_0.7_1.0_Ba2DyFeO6_3560.yaml,4.2,4.354308211415448
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LLaMA2-70B,llama2_70B_0.7_1.0_Fe3Au_3212.yaml_relaxed.cif,8.852035e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Fe3Au_3212.yaml_relaxed.cif,0.5526055,llama2_70B_0.7_1.0_Fe3Au_3212.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CdO4_2540.yaml_relaxed.cif,0.9838828,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CdO4_2540.yaml_relaxed.cif,-0.70407176,llama2_70B_0.7_1.0_CdO4_2540.yaml,2.0,2.0
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LLaMA2-70B,llama2_70B_0.7_1.0_Mg2TlIn_3363.yaml_relaxed.cif,0.00017392263,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2TlIn_3363.yaml_relaxed.cif,-0.037160635,llama2_70B_0.7_1.0_Mg2TlIn_3363.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CeSn_3238.yaml_relaxed.cif,0.00042208657,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CeSn_3238.yaml_relaxed.cif,-0.5613302,llama2_70B_0.7_1.0_CeSn_3238.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Er3GaN_2563.yaml_relaxed.cif,-0.0016442314,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Er3GaN_2563.yaml_relaxed.cif,-1.0966249,llama2_70B_0.7_1.0_Er3GaN_2563.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_ZrSn_679.yaml_relaxed.cif,0.0010305978,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_ZrSn_679.yaml_relaxed.cif,-0.53164476,llama2_70B_0.7_0.7_ZrSn_679.yaml,7.0,1.0
LLaMA2-70B,llama2_70B_0.7_1.0_CaMn2O4_2905.yaml_relaxed.cif,0.9963137,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CaMn2O4_2905.yaml_relaxed.cif,-2.1220558,llama2_70B_0.7_1.0_CaMn2O4_2905.yaml,2.7142857142857144,1.3324827218698307
LLaMA2-70B,llama2_70B_0.7_1.0_Eu2Au_3668.yaml_relaxed.cif,-0.0007486418,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Eu2Au_3668.yaml_relaxed.cif,-0.6293997,llama2_70B_0.7_1.0_Eu2Au_3668.yaml,5.0,2.260776661041756
LLaMA2-70B,llama2_70B_0.7_1.0_K3AgCl6_3318.yaml_relaxed.cif,1.0000938,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3AgCl6_3318.yaml_relaxed.cif,-1.7315862,llama2_70B_0.7_1.0_K3AgCl6_3318.yaml,3.2,1.9390719429665317
LLaMA2-70B,llama2_70B_0.7_1.0_Ga3Pt_3723.yaml_relaxed.cif,0.00012994558,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ga3Pt_3723.yaml_relaxed.cif,-0.3520327,llama2_70B_0.7_1.0_Ga3Pt_3723.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_ZrCu3_374.yaml_relaxed.cif,0.0003011003,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_ZrCu3_374.yaml_relaxed.cif,-0.19685417,llama2_70B_0.7_0.7_ZrCu3_374.yaml,8.0,3.4641016151377544
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LLaMA2-70B,llama2_70B_0.7_1.0_Cd3Ge_2715.yaml_relaxed.cif,0.0009055324,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cd3Ge_2715.yaml_relaxed.cif,0.09391481,llama2_70B_0.7_1.0_Cd3Ge_2715.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_LiCu2Sn_3233.yaml_relaxed.cif,0.00085378066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiCu2Sn_3233.yaml_relaxed.cif,-0.16290982,llama2_70B_0.7_1.0_LiCu2Sn_3233.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_KMn3O3_2601.yaml_relaxed.cif,0.993837,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KMn3O3_2601.yaml_relaxed.cif,-1.6439649,llama2_70B_0.7_1.0_KMn3O3_2601.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3Ir_2516.yaml_relaxed.cif,-0.00028833747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3Ir_2516.yaml_relaxed.cif,-0.27916607,llama2_70B_0.7_1.0_Gd3Ir_2516.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_La16Pd7_3625.yaml_relaxed.cif,-0.00021600723,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La16Pd7_3625.yaml_relaxed.cif,-0.50893354,llama2_70B_0.7_1.0_La16Pd7_3625.yaml,3.5217391304347827,1.975272468104443
LLaMA2-70B,llama2_70B_0.7_1.0_CuW3_3744.yaml_relaxed.cif,0.00049977377,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CuW3_3744.yaml_relaxed.cif,0.05021186,llama2_70B_0.7_1.0_CuW3_3744.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr3Pt_17.yaml_relaxed.cif,0.00022748485,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr3Pt_17.yaml_relaxed.cif,-0.45349962,llama2_70B_0.7_0.7_Zr3Pt_17.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Dy5Th4_3033.yaml_relaxed.cif,-0.0004366152,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy5Th4_3033.yaml_relaxed.cif,0.026107505,llama2_70B_0.7_1.0_Dy5Th4_3033.yaml,10.481481481481481,1.8129241852622842
LLaMA2-70B,llama2_70B_0.7_1.0_Dy2Ni_2579.yaml_relaxed.cif,-0.0010548793,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy2Ni_2579.yaml_relaxed.cif,-0.3127044,llama2_70B_0.7_1.0_Dy2Ni_2579.yaml,3.0,0.816496580927726
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LLaMA2-70B,llama2_70B_0.7_1.0_CdSeBr2_3049.yaml_relaxed.cif,0.99776363,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CdSeBr2_3049.yaml_relaxed.cif,-0.9100716,llama2_70B_0.7_1.0_CdSeBr2_3049.yaml,2.25,1.0897247358851685
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2AlGa_3683.yaml_relaxed.cif,-0.00067548826,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2AlGa_3683.yaml_relaxed.cif,-0.033200175,llama2_70B_0.7_1.0_Mg2AlGa_3683.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_DyRu_3320.yaml_relaxed.cif,-0.00061030686,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_DyRu_3320.yaml_relaxed.cif,-0.3405258,llama2_70B_0.7_1.0_DyRu_3320.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2SnRh_1037.yaml_relaxed.cif,1.9367784e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2SnRh_1037.yaml_relaxed.cif,-0.6934929,llama2_70B_0.7_0.7_Zr2SnRh_1037.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ce2CuS2_3105.yaml_relaxed.cif,-4.3027103e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ce2CuS2_3105.yaml_relaxed.cif,-1.7019724,llama2_70B_0.7_1.0_Ce2CuS2_3105.yaml,4.1,2.0223748416156684
LLaMA2-70B,llama2_70B_0.7_1.0_Cs2SnBr7_2726.yaml_relaxed.cif,0.9969212,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs2SnBr7_2726.yaml_relaxed.cif,-0.8208679,llama2_70B_0.7_1.0_Cs2SnBr7_2726.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_K3PbO3_3302.yaml_relaxed.cif,0.9993297,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3PbO3_3302.yaml_relaxed.cif,-1.3082366,llama2_70B_0.7_1.0_K3PbO3_3302.yaml,3.4285714285714284,0.9035079029052513
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LLaMA2-70B,llama2_70B_0.7_1.0_K2CuSbI6_3310.yaml_relaxed.cif,0.9997697,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2CuSbI6_3310.yaml_relaxed.cif,-0.8554448,llama2_70B_0.7_1.0_K2CuSbI6_3310.yaml,2.6,2.0099751242241783
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LLaMA2-70B,llama2_70B_0.7_1.0_GdTlN2_2698.yaml_relaxed.cif,0.9997753,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdTlN2_2698.yaml_relaxed.cif,-0.5255511,llama2_70B_0.7_1.0_GdTlN2_2698.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_Hf2O3_2673.yaml_relaxed.cif,0.99674964,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Hf2O3_2673.yaml_relaxed.cif,-3.6171365,llama2_70B_0.7_1.0_Hf2O3_2673.yaml,3.4,1.3564659966250534
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LLaMA2-70B,llama2_70B_0.7_0.7_Zr3Al_416.yaml_relaxed.cif,0.000383161,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr3Al_416.yaml_relaxed.cif,-0.26769763,llama2_70B_0.7_0.7_Zr3Al_416.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Li(GaO2)3_2634.yaml_relaxed.cif,0.9979348,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li(GaO2)3_2634.yaml_relaxed.cif,-1.9566375,llama2_70B_0.7_1.0_Li(GaO2)3_2634.yaml,2.7,1.2688577540449522
LLaMA2-70B,llama2_70B_0.7_1.0_CuGe_2912.yaml_relaxed.cif,-0.000607606,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CuGe_2912.yaml_relaxed.cif,0.16999558,llama2_70B_0.7_1.0_CuGe_2912.yaml,7.0,1.0
LLaMA2-70B,llama2_70B_0.7_1.0_La3Dy2_3586.yaml_relaxed.cif,-0.0006193146,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La3Dy2_3586.yaml_relaxed.cif,0.14523488,llama2_70B_0.7_1.0_La3Dy2_3586.yaml,7.6,0.4898979485566356
LLaMA2-70B,llama2_70B_0.7_1.0_KBO2_2872.yaml_relaxed.cif,0.99890256,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KBO2_2872.yaml_relaxed.cif,-2.510161,llama2_70B_0.7_1.0_KBO2_2872.yaml,2.5,2.0615528128088303
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3W_3262.yaml_relaxed.cif,-0.001356259,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3W_3262.yaml_relaxed.cif,0.50009394,llama2_70B_0.7_1.0_Gd3W_3262.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_KAuO3_3680.yaml_relaxed.cif,0.99760354,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KAuO3_3680.yaml_relaxed.cif,-0.84823036,llama2_70B_0.7_1.0_KAuO3_3680.yaml,2.25,1.5451537140362444
LLaMA2-70B,llama2_70B_0.7_1.0_CePt4_3671.yaml_relaxed.cif,-0.0010947064,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CePt4_3671.yaml_relaxed.cif,-0.7439804,llama2_70B_0.7_1.0_CePt4_3671.yaml,4.4,2.939387691339814
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LLaMA2-70B,llama2_70B_0.7_1.0_Mg2AlNiO4_3173.yaml_relaxed.cif,1.0001606,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2AlNiO4_3173.yaml_relaxed.cif,-2.5362637,llama2_70B_0.7_1.0_Mg2AlNiO4_3173.yaml,2.625,1.1110243021644486
LLaMA2-70B,llama2_70B_0.7_1.0_Dy2FeGe_2612.yaml_relaxed.cif,-0.0009832792,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy2FeGe_2612.yaml_relaxed.cif,-0.25136507,llama2_70B_0.7_1.0_Dy2FeGe_2612.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2MnIr_2830.yaml_relaxed.cif,-0.0009005852,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2MnIr_2830.yaml_relaxed.cif,-0.14230597,llama2_70B_0.7_1.0_Mg2MnIr_2830.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K7(P4Au)2_3103.yaml_relaxed.cif,0.999495,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K7(P4Au)2_3103.yaml_relaxed.cif,-0.44766992,llama2_70B_0.7_1.0_K7(P4Au)2_3103.yaml,2.8823529411764706,1.1314931800983146
LLaMA2-70B,llama2_70B_0.7_1.0_DyPbO4_2863.yaml_relaxed.cif,1.0005851,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_DyPbO4_2863.yaml_relaxed.cif,-2.1234832,llama2_70B_0.7_1.0_DyPbO4_2863.yaml,2.5416666666666665,1.4713702985841313
LLaMA2-70B,llama2_70B_0.7_1.0_Cs2IO2_3511.yaml_relaxed.cif,1.0006034,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs2IO2_3511.yaml_relaxed.cif,-1.3982239,llama2_70B_0.7_1.0_Cs2IO2_3511.yaml,2.8,1.8330302779823358
LLaMA2-70B,llama2_70B_0.7_1.0_BaFe5_3184.yaml_relaxed.cif,-0.00024414808,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaFe5_3184.yaml_relaxed.cif,0.47640547,llama2_70B_0.7_1.0_BaFe5_3184.yaml,9.0,4.123105625617661
LLaMA2-70B,llama2_70B_0.7_1.0_GdNO_2709.yaml_relaxed.cif,0.9989977,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdNO_2709.yaml_relaxed.cif,-2.138956,llama2_70B_0.7_1.0_GdNO_2709.yaml,3.1666666666666665,1.5723301886761005
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2NiO4_3732.yaml_relaxed.cif,0.99717295,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2NiO4_3732.yaml_relaxed.cif,-1.8522611,llama2_70B_0.7_1.0_Ba2NiO4_3732.yaml,2.857142857142857,2.6418917155581325
LLaMA2-70B,llama2_70B_0.7_1.0_LiTa2Cu_3291.yaml_relaxed.cif,0.00044917688,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiTa2Cu_3291.yaml_relaxed.cif,0.25667408,llama2_70B_0.7_1.0_LiTa2Cu_3291.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ce4Ni3_3684.yaml_relaxed.cif,-0.00078326464,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ce4Ni3_3684.yaml_relaxed.cif,-0.22915578,llama2_70B_0.7_1.0_Ce4Ni3_3684.yaml,3.9285714285714284,1.279748061940637
LLaMA2-70B,llama2_70B_0.7_1.0_LiCu2_3188.yaml_relaxed.cif,-0.0025377646,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiCu2_3188.yaml_relaxed.cif,-0.059494123,llama2_70B_0.7_1.0_LiCu2_3188.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_0.7_1.0_Mg(PbO2)3_3044.yaml_relaxed.cif,0.9978719,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg(PbO2)3_3044.yaml_relaxed.cif,-1.5801202,llama2_70B_0.7_1.0_Mg(PbO2)3_3044.yaml,3.1,1.1357816691600546
LLaMA2-70B,llama2_70B_0.7_1.0_KPO_2670.yaml_relaxed.cif,0.0028381906,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KPO_2670.yaml_relaxed.cif,-0.9339235,llama2_70B_0.7_1.0_KPO_2670.yaml,4.333333333333333,0.4714045207910317
LLaMA2-70B,llama2_70B_0.7_1.0_Ho2Bi3_3456.yaml_relaxed.cif,-0.0017193258,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho2Bi3_3456.yaml_relaxed.cif,-0.6239194,llama2_70B_0.7_1.0_Ho2Bi3_3456.yaml,6.8,0.9797958971132713
LLaMA2-70B,llama2_70B_0.7_1.0_LiTi3(NiO4)2_3059.yaml_relaxed.cif,1.0002208,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiTi3(NiO4)2_3059.yaml_relaxed.cif,-2.6392863,llama2_70B_0.7_1.0_LiTi3(NiO4)2_3059.yaml,3.2142857142857144,1.0126747770541304
LLaMA2-70B,llama2_70B_0.7_1.0_LiMn3F6_3662.yaml_relaxed.cif,0.99988437,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiMn3F6_3662.yaml_relaxed.cif,-2.9363756,llama2_70B_0.7_1.0_LiMn3F6_3662.yaml,3.6,1.42828568570857
LLaMA2-70B,llama2_70B_0.7_1.0_CdCuO5_3089.yaml_relaxed.cif,0.029790375,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CdCuO5_3089.yaml_relaxed.cif,-0.71203446,llama2_70B_0.7_1.0_CdCuO5_3089.yaml,2.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_1.0_KSb3_3060.yaml_relaxed.cif,0.99858856,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KSb3_3060.yaml_relaxed.cif,-0.3617614,llama2_70B_0.7_1.0_KSb3_3060.yaml,3.125,0.9270248108869579
LLaMA2-70B,llama2_70B_0.7_1.0_Cs3NiF6_2998.yaml_relaxed.cif,0.9995998,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs3NiF6_2998.yaml_relaxed.cif,-2.5330188,llama2_70B_0.7_1.0_Cs3NiF6_2998.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_1.0_CsPtO2_3289.yaml_relaxed.cif,0.99681103,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsPtO2_3289.yaml_relaxed.cif,-1.1046561,llama2_70B_0.7_1.0_CsPtO2_3289.yaml,2.5,1.224744871391589
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2PdW_3088.yaml_relaxed.cif,0.00054757297,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2PdW_3088.yaml_relaxed.cif,0.66392255,llama2_70B_0.7_1.0_Mg2PdW_3088.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_LaRuO6_3251.yaml_relaxed.cif,0.9992609,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LaRuO6_3251.yaml_relaxed.cif,-1.8661655,llama2_70B_0.7_1.0_LaRuO6_3251.yaml,2.125,2.0879116360612584
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LLaMA2-70B,llama2_70B_0.7_0.7_Zr2IrRu_862.yaml_relaxed.cif,4.910305e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2IrRu_862.yaml_relaxed.cif,-0.79247904,llama2_70B_0.7_0.7_Zr2IrRu_862.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_La3HoO8_2505.yaml_relaxed.cif,0.00079811364,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La3HoO8_2505.yaml_relaxed.cif,-3.1957374,llama2_70B_0.7_1.0_La3HoO8_2505.yaml,5.333333333333333,1.8856180831641267
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LLaMA2-70B,llama2_70B_0.7_1.0_K3TlCl6_3641.yaml_relaxed.cif,1.0003792,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3TlCl6_3641.yaml_relaxed.cif,-1.8587509,llama2_70B_0.7_1.0_K3TlCl6_3641.yaml,3.0,2.449489742783178
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LLaMA2-70B,llama2_70B_0.7_1.0_KSmCd2_3445.yaml_relaxed.cif,-0.0014792345,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KSmCd2_3445.yaml_relaxed.cif,-0.036199078,llama2_70B_0.7_1.0_KSmCd2_3445.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2TiO3_2521.yaml_relaxed.cif,0.9995549,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2TiO3_2521.yaml_relaxed.cif,-2.9680786,llama2_70B_0.7_1.0_Ba2TiO3_2521.yaml,2.5,1.3228756555322954
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LLaMA2-70B,llama2_70B_0.7_0.7_Zr2NiPt_187.yaml_relaxed.cif,0.00029210746,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2NiPt_187.yaml_relaxed.cif,-0.699716,llama2_70B_0.7_0.7_Zr2NiPt_187.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ho2TlPt_2655.yaml_relaxed.cif,-0.001070682,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho2TlPt_2655.yaml_relaxed.cif,-0.7285763,llama2_70B_0.7_1.0_Ho2TlPt_2655.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_KCoN2_3020.yaml_relaxed.cif,0.001731813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KCoN2_3020.yaml_relaxed.cif,-0.3151967,llama2_70B_0.7_1.0_KCoN2_3020.yaml,2.5,2.0615528128088303
LLaMA2-70B,llama2_70B_0.7_1.0_KSnO3_2553.yaml_relaxed.cif,1.000105,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KSnO3_2553.yaml_relaxed.cif,-1.5030491,llama2_70B_0.7_1.0_KSnO3_2553.yaml,3.0,1.7888543819998317
LLaMA2-70B,llama2_70B_0.7_1.0_Cs3Rh_3562.yaml_relaxed.cif,-0.0006065853,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs3Rh_3562.yaml_relaxed.cif,0.5914595,llama2_70B_0.7_1.0_Cs3Rh_3562.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_HoNi7_2853.yaml_relaxed.cif,-0.0006361976,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_HoNi7_2853.yaml_relaxed.cif,-0.09704741,llama2_70B_0.7_1.0_HoNi7_2853.yaml,5.25,0.6614378277661477
LLaMA2-70B,llama2_70B_0.7_1.0_Ar_3070.yaml_relaxed.cif,1.000275,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ar_3070.yaml_relaxed.cif,0.037783742,llama2_70B_0.7_1.0_Ar_3070.yaml,4.25,1.7853571071357126
LLaMA2-70B,llama2_70B_0.7_1.0_Be3NiC_2735.yaml_relaxed.cif,0.34137785,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Be3NiC_2735.yaml_relaxed.cif,-0.095123395,llama2_70B_0.7_1.0_Be3NiC_2735.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Zr2IrRh_235.yaml_relaxed.cif,-0.0001716651,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2IrRh_235.yaml_relaxed.cif,-0.84460795,llama2_70B_0.7_0.7_Zr2IrRh_235.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CsPS3_3673.yaml_relaxed.cif,1.0006381,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsPS3_3673.yaml_relaxed.cif,-0.9553313,llama2_70B_0.7_1.0_CsPS3_3673.yaml,2.3333333333333335,1.8499249234015476
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LLaMA2-70B,llama2_70B_0.7_1.0_GaO4_3133.yaml_relaxed.cif,0.99884605,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GaO4_3133.yaml_relaxed.cif,-1.0389469,llama2_70B_0.7_1.0_GaO4_3133.yaml,2.4,1.4966629547095767
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2PtAu_1106.yaml_relaxed.cif,0.0003123507,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr2PtAu_1106.yaml_relaxed.cif,-0.83013105,llama2_70B_0.7_0.7_Zr2PtAu_1106.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr3Ni_1147.yaml_relaxed.cif,0.00052657723,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr3Ni_1147.yaml_relaxed.cif,0.44788185,llama2_70B_0.7_0.7_Zr3Ni_1147.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_LaGa5_3714.yaml_relaxed.cif,-0.00044463575,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LaGa5_3714.yaml_relaxed.cif,-0.43231788,llama2_70B_0.7_1.0_LaGa5_3714.yaml,7.0,3.3166247903554
LLaMA2-70B,llama2_70B_0.7_1.0_Dy2Sn3_2979.yaml_relaxed.cif,0.00023894385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy2Sn3_2979.yaml_relaxed.cif,-0.62770593,llama2_70B_0.7_1.0_Dy2Sn3_2979.yaml,7.8,1.5033296378372907
LLaMA2-70B,llama2_70B_0.7_1.0_Cs2InCuI6_3384.yaml_relaxed.cif,0.0013913214,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs2InCuI6_3384.yaml_relaxed.cif,-1.0172615,llama2_70B_0.7_1.0_Cs2InCuI6_3384.yaml,4.0,4.0743097574926725
LLaMA2-70B,llama2_70B_0.7_1.0_LiGd(CuO3)2_3191.yaml_relaxed.cif,0.0003229156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiGd(CuO3)2_3191.yaml_relaxed.cif,-1.7182796,llama2_70B_0.7_1.0_LiGd(CuO3)2_3191.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Al3Cd_2502.yaml_relaxed.cif,0.00042395294,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Al3Cd_2502.yaml_relaxed.cif,-0.009337783,llama2_70B_0.7_1.0_Al3Cd_2502.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_DyTlC_2575.yaml_relaxed.cif,-0.0003738366,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_DyTlC_2575.yaml_relaxed.cif,-0.046603337,llama2_70B_0.7_1.0_DyTlC_2575.yaml,4.0,1.632993161855452
LLaMA2-70B,llama2_70B_0.7_1.0_Ho2GaNi_3665.yaml_relaxed.cif,-0.0010608621,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho2GaNi_3665.yaml_relaxed.cif,-0.4687549,llama2_70B_0.7_1.0_Ho2GaNi_3665.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_BiPd2_2935.yaml_relaxed.cif,-0.0015263222,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BiPd2_2935.yaml_relaxed.cif,-0.17803662,llama2_70B_0.7_1.0_BiPd2_2935.yaml,7.333333333333333,1.699673171197595
LLaMA2-70B,llama2_70B_0.7_1.0_LiPb3_3223.yaml_relaxed.cif,-0.0012713447,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiPb3_3223.yaml_relaxed.cif,-0.049865082,llama2_70B_0.7_1.0_LiPb3_3223.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_HoV_3216.yaml_relaxed.cif,-0.0014015548,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_HoV_3216.yaml_relaxed.cif,0.023069635,llama2_70B_0.7_1.0_HoV_3216.yaml,4.0,0.816496580927726
LLaMA2-70B,llama2_70B_0.7_1.0_LaCdO3_3522.yaml_relaxed.cif,-0.0016397238,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LaCdO3_3522.yaml_relaxed.cif,-2.4423435,llama2_70B_0.7_1.0_LaCdO3_3522.yaml,3.6,1.6248076809271923
LLaMA2-70B,llama2_70B_0.7_1.0_IrPt3_2766.yaml_relaxed.cif,-0.0016344897,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_IrPt3_2766.yaml_relaxed.cif,0.029637799,llama2_70B_0.7_1.0_IrPt3_2766.yaml,6.0,2.449489742783178
LLaMA2-70B,llama2_70B_0.7_1.0_LaFeO3_2959.yaml_relaxed.cif,0.99931276,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LaFeO3_2959.yaml_relaxed.cif,-2.589569,llama2_70B_0.7_1.0_LaFeO3_2959.yaml,2.45,1.4654350889752845
LLaMA2-70B,llama2_70B_0.7_1.0_Eu2SiNi3_3417.yaml_relaxed.cif,-0.00041093305,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Eu2SiNi3_3417.yaml_relaxed.cif,-0.39651227,llama2_70B_0.7_1.0_Eu2SiNi3_3417.yaml,6.0,4.242640687119285
LLaMA2-70B,llama2_70B_0.7_1.0_La2CuW_3381.yaml_relaxed.cif,-0.0010489114,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La2CuW_3381.yaml_relaxed.cif,0.4882531,llama2_70B_0.7_1.0_La2CuW_3381.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_AlSi_3664.yaml_relaxed.cif,0.0007881224,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_AlSi_3664.yaml_relaxed.cif,0.1302351,llama2_70B_0.7_1.0_AlSi_3664.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Cd2AgRh_2510.yaml_relaxed.cif,-0.0034916922,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cd2AgRh_2510.yaml_relaxed.cif,-0.0664143,llama2_70B_0.7_1.0_Cd2AgRh_2510.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Cu7F4_2628.yaml_relaxed.cif,0.0009169467,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cu7F4_2628.yaml_relaxed.cif,-0.8402871,llama2_70B_0.7_1.0_Cu7F4_2628.yaml,1.9545454545454546,0.8244707794189571
LLaMA2-70B,llama2_70B_0.7_1.0_K3YBr6_3572.yaml_relaxed.cif,1.0007501,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3YBr6_3572.yaml_relaxed.cif,-2.1445653,llama2_70B_0.7_1.0_K3YBr6_3572.yaml,2.4,1.9595917942265424
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LLaMA2-70B,llama2_70B_0.7_1.0_BaPdO2_3444.yaml_relaxed.cif,0.9963635,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaPdO2_3444.yaml_relaxed.cif,-1.8542563,llama2_70B_0.7_1.0_BaPdO2_3444.yaml,3.5,1.6583123951777
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2SnPb_3685.yaml_relaxed.cif,3.986433e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2SnPb_3685.yaml_relaxed.cif,-0.039275482,llama2_70B_0.7_1.0_Mg2SnPb_3685.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Dy2CdHe_3205.yaml_relaxed.cif,-0.00047974288,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy2CdHe_3205.yaml_relaxed.cif,-0.23870823,llama2_70B_0.7_1.0_Dy2CdHe_3205.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K5O6_3544.yaml_relaxed.cif,-0.0017923638,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K5O6_3544.yaml_relaxed.cif,-1.2163248,llama2_70B_0.7_1.0_K5O6_3544.yaml,3.772727272727273,2.7622753825888178
LLaMA2-70B,llama2_70B_0.7_1.0_Gd2CuAg_2803.yaml_relaxed.cif,-0.00022032857,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd2CuAg_2803.yaml_relaxed.cif,-0.24806921,llama2_70B_0.7_1.0_Gd2CuAg_2803.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Eu3AlSn_3229.yaml_relaxed.cif,0.0003904067,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Eu3AlSn_3229.yaml_relaxed.cif,-0.48850688,llama2_70B_0.7_1.0_Eu3AlSn_3229.yaml,3.8,2.925747767665559
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LLaMA2-70B,llama2_70B_0.7_1.0_Au12S_3361.yaml_relaxed.cif,-0.00076905265,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Au12S_3361.yaml_relaxed.cif,0.02371417,llama2_70B_0.7_1.0_Au12S_3361.yaml,6.615384615384615,3.520018827276169
LLaMA2-70B,llama2_70B_0.7_1.0_K2SbPb_3749.yaml_relaxed.cif,-0.00016733631,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2SbPb_3749.yaml_relaxed.cif,-0.321474,llama2_70B_0.7_1.0_K2SbPb_3749.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_LaNO_3319.yaml_relaxed.cif,0.9820192,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LaNO_3319.yaml_relaxed.cif,-1.821171,llama2_70B_0.7_1.0_LaNO_3319.yaml,3.1666666666666665,3.0776975521032313
LLaMA2-70B,llama2_70B_0.7_1.0_GdYAu2_2564.yaml_relaxed.cif,-0.00071801245,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdYAu2_2564.yaml_relaxed.cif,-0.9106529,llama2_70B_0.7_1.0_GdYAu2_2564.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CdPH_2878.yaml_relaxed.cif,0.9974147,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CdPH_2878.yaml_relaxed.cif,-0.12974921,llama2_70B_0.7_1.0_CdPH_2878.yaml,1.6666666666666667,0.9428090415820634
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LLaMA2-70B,llama2_70B_0.7_1.0_Ca3SnS8_3307.yaml_relaxed.cif,1.0003084,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ca3SnS8_3307.yaml_relaxed.cif,-1.4142967,llama2_70B_0.7_1.0_Ca3SnS8_3307.yaml,2.5833333333333335,2.2897719440056807
LLaMA2-70B,llama2_70B_0.7_1.0_KGaO3_3141.yaml_relaxed.cif,0.99823904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KGaO3_3141.yaml_relaxed.cif,-1.6286262,llama2_70B_0.7_1.0_KGaO3_3141.yaml,2.25,1.4097872179871684
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LLaMA2-70B,llama2_70B_0.7_1.0_K2GaSn_3453.yaml_relaxed.cif,0.0008703843,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2GaSn_3453.yaml_relaxed.cif,0.1360825,llama2_70B_0.7_1.0_K2GaSn_3453.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CsS_3126.yaml_relaxed.cif,-0.0005213618,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsS_3126.yaml_relaxed.cif,-0.9275931,llama2_70B_0.7_1.0_CsS_3126.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ho4Te7_3278.yaml_relaxed.cif,0.0025048219,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho4Te7_3278.yaml_relaxed.cif,-1.5444772,llama2_70B_0.7_1.0_Ho4Te7_3278.yaml,4.7272727272727275,0.9620913858416695
LLaMA2-70B,llama2_70B_0.7_1.0_EuZrO6_3298.yaml_relaxed.cif,-0.001049459,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_EuZrO6_3298.yaml_relaxed.cif,-2.5257578,llama2_70B_0.7_1.0_EuZrO6_3298.yaml,2.5,1.5811388300841898
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LLaMA2-70B,llama2_70B_0.7_1.0_BaSeO2_2511.yaml_relaxed.cif,-0.0010796413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaSeO2_2511.yaml_relaxed.cif,-1.713548,llama2_70B_0.7_1.0_BaSeO2_2511.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K3O_3405.yaml_relaxed.cif,-0.003938183,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3O_3405.yaml_relaxed.cif,-0.82201827,llama2_70B_0.7_1.0_K3O_3405.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_Ir2PtRh_2608.yaml_relaxed.cif,-0.0013071895,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ir2PtRh_2608.yaml_relaxed.cif,0.21061409,llama2_70B_0.7_1.0_Ir2PtRh_2608.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CsV2O2_3110.yaml_relaxed.cif,0.99793184,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsV2O2_3110.yaml_relaxed.cif,-1.5334039,llama2_70B_0.7_1.0_CsV2O2_3110.yaml,2.4,0.8000000000000002
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2IrRu_3052.yaml_relaxed.cif,0.0008354522,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2IrRu_3052.yaml_relaxed.cif,-0.21408609,llama2_70B_0.7_1.0_Mg2IrRu_3052.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CeAu_2844.yaml_relaxed.cif,-0.00031471625,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CeAu_2844.yaml_relaxed.cif,-0.6101686,llama2_70B_0.7_1.0_CeAu_2844.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_BRu3C4_2747.yaml_relaxed.cif,-4.646927e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BRu3C4_2747.yaml_relaxed.cif,0.25117505,llama2_70B_0.7_1.0_BRu3C4_2747.yaml,2.25,1.479019945774904
LLaMA2-70B,llama2_70B_0.7_1.0_K2TaO4_3193.yaml_relaxed.cif,0.99971545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2TaO4_3193.yaml_relaxed.cif,-2.701454,llama2_70B_0.7_1.0_K2TaO4_3193.yaml,3.0,2.449489742783178
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LLaMA2-70B,llama2_70B_0.7_1.0_Ba2S7_3693.yaml_relaxed.cif,1.000796,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2S7_3693.yaml_relaxed.cif,-1.3101575,llama2_70B_0.7_1.0_Ba2S7_3693.yaml,2.6666666666666665,2.380476142847617
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LLaMA2-70B,llama2_70B_0.7_1.0_BaOF_3367.yaml_relaxed.cif,1.0001094,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaOF_3367.yaml_relaxed.cif,-2.954418,llama2_70B_0.7_1.0_BaOF_3367.yaml,4.0,2.449489742783178
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LLaMA2-70B,llama2_70B_0.7_1.0_Ba2NiSbO6_2648.yaml_relaxed.cif,-0.0022557005,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2NiSbO6_2648.yaml_relaxed.cif,-2.2448602,llama2_70B_0.7_1.0_Ba2NiSbO6_2648.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_CdHgF6_2845.yaml_relaxed.cif,1.0011374,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CdHgF6_2845.yaml_relaxed.cif,-1.6570174,llama2_70B_0.7_1.0_CdHgF6_2845.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_0.7_1.0_EuCdO2_2897.yaml_relaxed.cif,-0.0031672977,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_EuCdO2_2897.yaml_relaxed.cif,-2.4015813,llama2_70B_0.7_1.0_EuCdO2_2897.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_KAuF3_3082.yaml_relaxed.cif,-0.00068121403,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KAuF3_3082.yaml_relaxed.cif,-2.0055351,llama2_70B_0.7_1.0_KAuF3_3082.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_ZrRu3_811.yaml_relaxed.cif,0.00030088425,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_ZrRu3_811.yaml_relaxed.cif,0.028657302,llama2_70B_0.7_0.7_ZrRu3_811.yaml,8.0,3.4641016151377544
LLaMA2-70B,llama2_70B_0.7_1.0_BeO2_3137.yaml_relaxed.cif,-0.0040453672,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BeO2_3137.yaml_relaxed.cif,-0.6088252,llama2_70B_0.7_1.0_BeO2_3137.yaml,2.6666666666666665,0.9428090415820635
LLaMA2-70B,llama2_70B_0.7_1.0_Gd2MnNiO6_2920.yaml_relaxed.cif,-0.000102333724,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd2MnNiO6_2920.yaml_relaxed.cif,-2.5949426,llama2_70B_0.7_1.0_Gd2MnNiO6_2920.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_1.0_Au4O_3601.yaml_relaxed.cif,-0.0022233576,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Au4O_3601.yaml_relaxed.cif,-0.0465793,llama2_70B_0.7_1.0_Au4O_3601.yaml,3.8,4.621688003316536
LLaMA2-70B,llama2_70B_0.7_1.0_F2_2643.yaml_relaxed.cif,1.0008855,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_F2_2643.yaml_relaxed.cif,-0.44526553,llama2_70B_0.7_1.0_F2_2643.yaml,1.6,0.8602325267042626
LLaMA2-70B,llama2_70B_0.7_1.0_CuRu2N_3285.yaml_relaxed.cif,-0.0017782301,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CuRu2N_3285.yaml_relaxed.cif,0.26047224,llama2_70B_0.7_1.0_CuRu2N_3285.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_1.0_Ho3Fe_2923.yaml_relaxed.cif,-0.0015294738,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ho3Fe_2923.yaml_relaxed.cif,0.41662213,llama2_70B_0.7_1.0_Ho3Fe_2923.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_1.0_GdAlNi2_3046.yaml_relaxed.cif,-0.0003739223,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdAlNi2_3046.yaml_relaxed.cif,-0.5986371,llama2_70B_0.7_1.0_GdAlNi2_3046.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_1.0_BaB2O3_3413.yaml_relaxed.cif,1.0008248,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaB2O3_3413.yaml_relaxed.cif,-2.7275815,llama2_70B_0.7_1.0_BaB2O3_3413.yaml,1.875,0.6653633092779713
LLaMA2-70B,llama2_70B_0.7_1.0_Cs2AuO2_3397.yaml_relaxed.cif,0.998561,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs2AuO2_3397.yaml_relaxed.cif,-1.3114804,llama2_70B_0.7_1.0_Cs2AuO2_3397.yaml,2.8,1.8330302779823358
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2IrPb_3254.yaml_relaxed.cif,0.00041360036,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2IrPb_3254.yaml_relaxed.cif,-0.05986905,llama2_70B_0.7_1.0_Mg2IrPb_3254.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Dy2MnO6_2882.yaml_relaxed.cif,0.99750066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy2MnO6_2882.yaml_relaxed.cif,-2.7465508,llama2_70B_0.7_1.0_Dy2MnO6_2882.yaml,2.5555555555555554,2.060804110110156
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LLaMA2-70B,llama2_70B_0.7_1.0_LiMgSn2_2952.yaml_relaxed.cif,8.1736594e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiMgSn2_2952.yaml_relaxed.cif,-0.2123249,llama2_70B_0.7_1.0_LiMgSn2_2952.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2Co_3329.yaml_relaxed.cif,0.0007506013,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2Co_3329.yaml_relaxed.cif,0.096927255,llama2_70B_0.7_1.0_Mg2Co_3329.yaml,7.0,3.696845502136472
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LLaMA2-70B,llama2_70B_0.7_1.0_Dy2CuRh_2549.yaml_relaxed.cif,-0.0012654886,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Dy2CuRh_2549.yaml_relaxed.cif,-0.58519197,llama2_70B_0.7_1.0_Dy2CuRh_2549.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_ArRb_3277.yaml_relaxed.cif,0.9976033,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_ArRb_3277.yaml_relaxed.cif,0.09980202,llama2_70B_0.7_1.0_ArRb_3277.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_LaZr_3442.yaml_relaxed.cif,-0.0006989315,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LaZr_3442.yaml_relaxed.cif,0.38500473,llama2_70B_0.7_1.0_LaZr_3442.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K2F_3678.yaml_relaxed.cif,0.9962872,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2F_3678.yaml_relaxed.cif,-2.1598096,llama2_70B_0.7_1.0_K2F_3678.yaml,2.8333333333333335,1.1426091000668406
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LLaMA2-70B,llama2_70B_0.7_1.0_K2PrBr5_3306.yaml_relaxed.cif,0.98975146,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2PrBr5_3306.yaml_relaxed.cif,-1.482365,llama2_70B_0.7_1.0_K2PrBr5_3306.yaml,4.5,3.278719262151
LLaMA2-70B,llama2_70B_0.7_1.0_Cs2CuSbF6_2835.yaml_relaxed.cif,1.0009924,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs2CuSbF6_2835.yaml_relaxed.cif,-2.592612,llama2_70B_0.7_1.0_Cs2CuSbF6_2835.yaml,3.2,3.026549190084311
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LLaMA2-70B,llama2_70B_0.7_1.0_Li2CoBiO6_3202.yaml_relaxed.cif,0.0004233122,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li2CoBiO6_3202.yaml_relaxed.cif,-1.45778,llama2_70B_0.7_1.0_Li2CoBiO6_3202.yaml,3.3,1.9519221295943134
LLaMA2-70B,llama2_70B_0.7_1.0_EuCd3_3072.yaml_relaxed.cif,-0.003316056,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_EuCd3_3072.yaml_relaxed.cif,-0.3224493,llama2_70B_0.7_1.0_EuCd3_3072.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_KFe4_2582.yaml_relaxed.cif,-0.0013298467,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KFe4_2582.yaml_relaxed.cif,0.58858263,llama2_70B_0.7_1.0_KFe4_2582.yaml,4.55,2.836811590500857
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LLaMA2-70B,llama2_70B_0.7_1.0_K(Ga2O3)2_3326.yaml_relaxed.cif,0.9999285,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K(Ga2O3)2_3326.yaml_relaxed.cif,-2.030644,llama2_70B_0.7_1.0_K(Ga2O3)2_3326.yaml,2.590909090909091,0.8872373316337789
LLaMA2-70B,llama2_70B_0.7_1.0_CsUBr3_3670.yaml_relaxed.cif,0.9879967,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CsUBr3_3670.yaml_relaxed.cif,-1.3941592,llama2_70B_0.7_1.0_CsUBr3_3670.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_1.0_Gd2RhSe_2759.yaml_relaxed.cif,-0.00074795634,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd2RhSe_2759.yaml_relaxed.cif,-1.4349096,llama2_70B_0.7_1.0_Gd2RhSe_2759.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Cr3Cu_2953.yaml_relaxed.cif,0.00017849356,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cr3Cu_2953.yaml_relaxed.cif,0.19823775,llama2_70B_0.7_1.0_Cr3Cu_2953.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_CeMn2O4_3079.yaml_relaxed.cif,0.99855244,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CeMn2O4_3079.yaml_relaxed.cif,-2.6688836,llama2_70B_0.7_1.0_CeMn2O4_3079.yaml,3.4285714285714284,0.9035079029052511
LLaMA2-70B,llama2_70B_0.7_1.0_BaCdO3_3017.yaml_relaxed.cif,0.9979588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaCdO3_3017.yaml_relaxed.cif,-1.7740763,llama2_70B_0.7_1.0_BaCdO3_3017.yaml,2.4,1.3190905958272918
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2NbAu_3035.yaml_relaxed.cif,0.0007064007,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2NbAu_3035.yaml_relaxed.cif,0.5083027,llama2_70B_0.7_1.0_Ba2NbAu_3035.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd3Sn_2587.yaml_relaxed.cif,-6.764755e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd3Sn_2587.yaml_relaxed.cif,-0.50784683,llama2_70B_0.7_1.0_Gd3Sn_2587.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ba2O3_2520.yaml_relaxed.cif,-0.0009831227,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Ba2O3_2520.yaml_relaxed.cif,-1.6715661,llama2_70B_0.7_1.0_Ba2O3_2520.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_1.0_Cs3(PO4)2_3101.yaml_relaxed.cif,0.9996675,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs3(PO4)2_3101.yaml_relaxed.cif,-1.5295029,llama2_70B_0.7_1.0_Cs3(PO4)2_3101.yaml,2.076923076923077,1.6390212117432705
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LLaMA2-70B,llama2_70B_0.7_1.0_HoNe_2942.yaml_relaxed.cif,0.00024613366,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_HoNe_2942.yaml_relaxed.cif,-0.21477646,llama2_70B_0.7_1.0_HoNe_2942.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_GdSn_2825.yaml_relaxed.cif,0.0005878806,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdSn_2825.yaml_relaxed.cif,-0.76739264,llama2_70B_0.7_1.0_GdSn_2825.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_GdIr_2527.yaml_relaxed.cif,-8.4631145e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_GdIr_2527.yaml_relaxed.cif,-0.79238486,llama2_70B_0.7_1.0_GdIr_2527.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_HoCd2_2519.yaml_relaxed.cif,-0.0013272911,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_HoCd2_2519.yaml_relaxed.cif,-0.3191343,llama2_70B_0.7_1.0_HoCd2_2519.yaml,6.333333333333333,1.4529663145135578
LLaMA2-70B,llama2_70B_0.7_1.0_K2PtCl2_3691.yaml_relaxed.cif,1.000192,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K2PtCl2_3691.yaml_relaxed.cif,-1.558596,llama2_70B_0.7_1.0_K2PtCl2_3691.yaml,3.2,1.8330302779823362
LLaMA2-70B,llama2_70B_0.7_1.0_CaCo3Pd_3248.yaml_relaxed.cif,-0.0009928755,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_CaCo3Pd_3248.yaml_relaxed.cif,1.2854673,llama2_70B_0.7_1.0_CaCo3Pd_3248.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_La3Au2_3425.yaml_relaxed.cif,0.0005548969,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_La3Au2_3425.yaml_relaxed.cif,-0.64895016,llama2_70B_0.7_1.0_La3Au2_3425.yaml,5.45,1.6874537030686205
LLaMA2-70B,llama2_70B_0.7_1.0_K4Sb_3614.yaml_relaxed.cif,-0.0004055798,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K4Sb_3614.yaml_relaxed.cif,-0.37122267,llama2_70B_0.7_1.0_K4Sb_3614.yaml,3.6,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_1.0_Hf2SnBi_3268.yaml_relaxed.cif,-6.375834e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Hf2SnBi_3268.yaml_relaxed.cif,-0.27888435,llama2_70B_0.7_1.0_Hf2SnBi_3268.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_1.0_Cs2SnBr6_3259.yaml_relaxed.cif,0.99907315,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs2SnBr6_3259.yaml_relaxed.cif,-1.4136702,llama2_70B_0.7_1.0_Cs2SnBr6_3259.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_0.7_1.0_BaP_3369.yaml_relaxed.cif,0.999038,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_BaP_3369.yaml_relaxed.cif,-1.0810169,llama2_70B_0.7_1.0_BaP_3369.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_DyBI2_3478.yaml_relaxed.cif,0.9982444,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_DyBI2_3478.yaml_relaxed.cif,-0.82403266,llama2_70B_0.7_1.0_DyBI2_3478.yaml,1.75,0.82915619758885
LLaMA2-70B,llama2_70B_0.7_1.0_Cs2TbErO6_2705.yaml_relaxed.cif,-0.0014397651,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Cs2TbErO6_2705.yaml_relaxed.cif,-2.2719097,llama2_70B_0.7_1.0_Cs2TbErO6_2705.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_KMgPtO3_3051.yaml_relaxed.cif,0.9999846,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_KMgPtO3_3051.yaml_relaxed.cif,-1.7516751,llama2_70B_0.7_1.0_KMgPtO3_3051.yaml,3.25,1.479019945774904
LLaMA2-70B,llama2_70B_0.7_1.0_B3SbS6_3316.yaml_relaxed.cif,0.9974438,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_B3SbS6_3316.yaml_relaxed.cif,-0.75612354,llama2_70B_0.7_1.0_B3SbS6_3316.yaml,1.7,0.7810249675906655
LLaMA2-70B,llama2_70B_0.7_1.0_LiMn2O_3720.yaml_relaxed.cif,-0.0011968762,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_LiMn2O_3720.yaml_relaxed.cif,-0.87251127,llama2_70B_0.7_1.0_LiMn2O_3720.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_1.0_Er2CuTc_2606.yaml_relaxed.cif,-0.00026245043,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Er2CuTc_2606.yaml_relaxed.cif,-0.13484223,llama2_70B_0.7_1.0_Er2CuTc_2606.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Gd2PdPt_3396.yaml_relaxed.cif,-0.0008382909,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Gd2PdPt_3396.yaml_relaxed.cif,-1.0600307,llama2_70B_0.7_1.0_Gd2PdPt_3396.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr3Pd_408.yaml_relaxed.cif,0.00052174553,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr3Pd_408.yaml_relaxed.cif,-0.1471418,llama2_70B_0.7_0.7_Zr3Pd_408.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Li5SiPt4_3740.yaml_relaxed.cif,-0.003084734,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Li5SiPt4_3740.yaml_relaxed.cif,-0.6405335,llama2_70B_0.7_1.0_Li5SiPt4_3740.yaml,7.5,3.0740852297878796
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LLaMA2-70B,llama2_70B_0.7_1.0_EuAuO2_3721.yaml_relaxed.cif,-0.0036463588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_EuAuO2_3721.yaml_relaxed.cif,-2.0028548,llama2_70B_0.7_1.0_EuAuO2_3721.yaml,2.625,1.4947825928876748
LLaMA2-70B,llama2_70B_0.7_1.0_Co3Sn_2975.yaml_relaxed.cif,6.812066e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Co3Sn_2975.yaml_relaxed.cif,0.06250431,llama2_70B_0.7_1.0_Co3Sn_2975.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mg2PNO8_3403.yaml_relaxed.cif,0.99996674,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_Mg2PNO8_3403.yaml_relaxed.cif,-1.6154034,llama2_70B_0.7_1.0_Mg2PNO8_3403.yaml,1.6666666666666667,1.178511301977579
LLaMA2-70B,llama2_70B_0.7_0.7_Zr3Ti_540.yaml_relaxed.cif,0.0005593151,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_0.7_Zr3Ti_540.yaml_relaxed.cif,0.02043125,llama2_70B_0.7_0.7_Zr3Ti_540.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_K3TcO3_3682.yaml_relaxed.cif,0.9951291,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part0/llama2_70B_0.7_1.0_K3TcO3_3682.yaml_relaxed.cif,-0.9329901,llama2_70B_0.7_1.0_K3TcO3_3682.yaml,3.4285714285714284,0.9035079029052513
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LLaMA2-70B,llama2_70B_0.7_0.7_MgO2_160.yaml_relaxed.cif,1.0002893,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgO2_160.yaml_relaxed.cif,-1.7933369,llama2_70B_0.7_0.7_MgO2_160.yaml,2.0,1.5275252316519468
LLaMA2-70B,llama2_70B_0.7_0.7_Li2GaNi_1079.yaml_relaxed.cif,-0.0007382445,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2GaNi_1079.yaml_relaxed.cif,-0.19890893,llama2_70B_0.7_0.7_Li2GaNi_1079.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3Pt_99.yaml_relaxed.cif,-0.0021850914,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3Pt_99.yaml_relaxed.cif,0.13142732,llama2_70B_0.7_0.7_K3Pt_99.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CdIn_436.yaml_relaxed.cif,-0.00046481192,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CdIn_436.yaml_relaxed.cif,-0.06700977,llama2_70B_0.7_0.7_Mg2CdIn_436.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnW_434.yaml_relaxed.cif,4.3943524e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnW_434.yaml_relaxed.cif,0.94519603,llama2_70B_0.7_0.7_Li2MnW_434.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cd2P3_940.yaml_relaxed.cif,0.99982965,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd2P3_940.yaml_relaxed.cif,-0.04517886,llama2_70B_0.7_0.7_Cd2P3_940.yaml,2.2,1.16619037896906
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LLaMA2-70B,llama2_70B_0.7_0.7_Li2GaPt_961.yaml_relaxed.cif,-0.0032875128,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2GaPt_961.yaml_relaxed.cif,-0.52615905,llama2_70B_0.7_0.7_Li2GaPt_961.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2SnAu_669.yaml_relaxed.cif,-0.0014153644,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2SnAu_669.yaml_relaxed.cif,-0.4901932,llama2_70B_0.7_0.7_Li2SnAu_669.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2HgAu_893.yaml_relaxed.cif,-0.0019427352,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2HgAu_893.yaml_relaxed.cif,-0.24977921,llama2_70B_0.7_0.7_Cs2HgAu_893.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2RbWO6_396.yaml_relaxed.cif,0.9977771,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2RbWO6_396.yaml_relaxed.cif,-1.9659625,llama2_70B_0.7_0.7_Cs2RbWO6_396.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Cu2OF_570.yaml_relaxed.cif,-0.002023019,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cu2OF_570.yaml_relaxed.cif,-0.76195264,llama2_70B_0.7_0.7_Cu2OF_570.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnSnO6_2.yaml_relaxed.cif,1.0008945,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnSnO6_2.yaml_relaxed.cif,-1.8423717,llama2_70B_0.7_0.7_Li2MnSnO6_2.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Ce3MnN_550.yaml_relaxed.cif,-0.0030321032,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce3MnN_550.yaml_relaxed.cif,-0.5295235,llama2_70B_0.7_0.7_Ce3MnN_550.yaml,3.2,2.4000000000000004
LLaMA2-70B,llama2_70B_0.7_0.7_Hf3TiN_970.yaml_relaxed.cif,-0.0015985221,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Hf3TiN_970.yaml_relaxed.cif,-0.8095454,llama2_70B_0.7_0.7_Hf3TiN_970.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2TlCd_37.yaml_relaxed.cif,-0.0005280115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2TlCd_37.yaml_relaxed.cif,-0.028969467,llama2_70B_0.7_0.7_Mg2TlCd_37.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2CdNi_232.yaml_relaxed.cif,-0.0011584982,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2CdNi_232.yaml_relaxed.cif,-0.2775453,llama2_70B_0.7_0.7_Dy2CdNi_232.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2Sn_511.yaml_relaxed.cif,0.00049424917,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2Sn_511.yaml_relaxed.cif,-0.16514869,llama2_70B_0.7_0.7_Mg2Sn_511.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_0.7_HoCu3_1205.yaml_relaxed.cif,-0.00035310537,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoCu3_1205.yaml_relaxed.cif,-0.21308725,llama2_70B_0.7_0.7_HoCu3_1205.yaml,6.0,3.4641016151377544
LLaMA2-70B,llama2_70B_0.7_0.7_LiMn3_977.yaml_relaxed.cif,-0.0020829067,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMn3_977.yaml_relaxed.cif,0.12748593,llama2_70B_0.7_0.7_LiMn3_977.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3Rh_1068.yaml_relaxed.cif,0.00080387294,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3Rh_1068.yaml_relaxed.cif,-0.30452356,llama2_70B_0.7_0.7_Mg3Rh_1068.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2SnSb_339.yaml_relaxed.cif,0.0014098734,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2SnSb_339.yaml_relaxed.cif,-0.21873668,llama2_70B_0.7_0.7_Cs2SnSb_339.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Cs(GaNi)2_260.yaml_relaxed.cif,-0.00019425899,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs(GaNi)2_260.yaml_relaxed.cif,-0.14916259,llama2_70B_0.7_0.7_Cs(GaNi)2_260.yaml,4.8,0.9797958971132712
LLaMA2-70B,llama2_70B_0.7_0.7_La2CuO3_547.yaml_relaxed.cif,-0.001643151,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_La2CuO3_547.yaml_relaxed.cif,-2.6488702,llama2_70B_0.7_0.7_La2CuO3_547.yaml,2.6666666666666665,1.3743685418725538
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2NiPt_91.yaml_relaxed.cif,-0.0011624694,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2NiPt_91.yaml_relaxed.cif,-0.8024452,llama2_70B_0.7_0.7_Gd2NiPt_91.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3PtO8_566.yaml_relaxed.cif,0.17705068,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3PtO8_566.yaml_relaxed.cif,-2.6145027,llama2_70B_0.7_0.7_Ho3PtO8_566.yaml,2.25,1.0897247358851685
LLaMA2-70B,llama2_70B_0.7_0.7_Li2VSbO6_632.yaml_relaxed.cif,0.9989238,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2VSbO6_632.yaml_relaxed.cif,-2.2157474,llama2_70B_0.7_0.7_Li2VSbO6_632.yaml,3.6,1.6248076809271923
LLaMA2-70B,llama2_70B_0.7_0.7_LaFe2_763.yaml_relaxed.cif,0.00019137934,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LaFe2_763.yaml_relaxed.cif,0.102728695,llama2_70B_0.7_0.7_LaFe2_763.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_0.7_0.7_CsPO2_14.yaml_relaxed.cif,-0.0015807152,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsPO2_14.yaml_relaxed.cif,-1.8880093,llama2_70B_0.7_0.7_CsPO2_14.yaml,4.0,2.449489742783178
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LLaMA2-70B,llama2_70B_0.7_0.7_LaNi_1130.yaml_relaxed.cif,-0.00055779144,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LaNi_1130.yaml_relaxed.cif,-0.05121948,llama2_70B_0.7_0.7_LaNi_1130.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2ZnRh_596.yaml_relaxed.cif,-0.0006582849,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2ZnRh_596.yaml_relaxed.cif,-0.35471112,llama2_70B_0.7_0.7_Mg2ZnRh_596.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_MgZnO3_906.yaml_relaxed.cif,0.99594676,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgZnO3_906.yaml_relaxed.cif,-1.5288606,llama2_70B_0.7_0.7_MgZnO3_906.yaml,3.9,1.044030650891055
LLaMA2-70B,llama2_70B_0.7_0.7_KSn_967.yaml_relaxed.cif,0.001725506,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KSn_967.yaml_relaxed.cif,-0.03701338,llama2_70B_0.7_0.7_KSn_967.yaml,12.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_LiTlF2_730.yaml_relaxed.cif,0.99933684,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiTlF2_730.yaml_relaxed.cif,-2.4461238,llama2_70B_0.7_0.7_LiTlF2_730.yaml,2.5,2.0615528128088303
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2IrPt_327.yaml_relaxed.cif,-0.00026395544,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2IrPt_327.yaml_relaxed.cif,-0.60867,llama2_70B_0.7_0.7_Mg2IrPt_327.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2MnCuO6_964.yaml_relaxed.cif,-0.0012333915,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2MnCuO6_964.yaml_relaxed.cif,-1.2206095,llama2_70B_0.7_0.7_K2MnCuO6_964.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Cu3OF_298.yaml_relaxed.cif,-0.0017399341,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cu3OF_298.yaml_relaxed.cif,-0.7697655,llama2_70B_0.7_0.7_Cu3OF_298.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Ce2OF2_1203.yaml_relaxed.cif,0.9983016,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce2OF2_1203.yaml_relaxed.cif,-3.555748,llama2_70B_0.7_0.7_Ce2OF2_1203.yaml,3.2,2.3151673805580453
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LLaMA2-70B,llama2_70B_0.7_0.7_CeCuSn3_1060.yaml_relaxed.cif,0.00016392022,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CeCuSn3_1060.yaml_relaxed.cif,-0.26789623,llama2_70B_0.7_0.7_CeCuSn3_1060.yaml,7.2,0.9797958971132713
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Au_626.yaml_relaxed.cif,-0.0006440878,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Au_626.yaml_relaxed.cif,-0.29660577,llama2_70B_0.7_0.7_Ho3Au_626.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_DyAlN3_1023.yaml_relaxed.cif,0.8325902,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DyAlN3_1023.yaml_relaxed.cif,-1.1968105,llama2_70B_0.7_0.7_DyAlN3_1023.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Dy2CdAu_206.yaml_relaxed.cif,-0.0008871965,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2CdAu_206.yaml_relaxed.cif,-0.5760751,llama2_70B_0.7_0.7_Dy2CdAu_206.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3Cu_403.yaml_relaxed.cif,-0.00040990114,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3Cu_403.yaml_relaxed.cif,-0.043224916,llama2_70B_0.7_0.7_Mg3Cu_403.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_LiMnS2_1098.yaml_relaxed.cif,0.0016934499,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMnS2_1098.yaml_relaxed.cif,-1.1105975,llama2_70B_0.7_0.7_LiMnS2_1098.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2SnRuO6_220.yaml_relaxed.cif,0.0016476326,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2SnRuO6_220.yaml_relaxed.cif,-2.3481526,llama2_70B_0.7_0.7_Ba2SnRuO6_220.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3N5_1195.yaml_relaxed.cif,-0.0005093105,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3N5_1195.yaml_relaxed.cif,1.0842725,llama2_70B_0.7_0.7_Cs3N5_1195.yaml,3.0,2.3979157616563596
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2Sn3_1161.yaml_relaxed.cif,-0.00036673993,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2Sn3_1161.yaml_relaxed.cif,-0.08695935,llama2_70B_0.7_0.7_Mg2Sn3_1161.yaml,7.2,0.9797958971132713
LLaMA2-70B,llama2_70B_0.7_0.7_K2LiCuF6_667.yaml_relaxed.cif,0.996444,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2LiCuF6_667.yaml_relaxed.cif,-2.6623962,llama2_70B_0.7_0.7_K2LiCuF6_667.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2AlCu_157.yaml_relaxed.cif,-6.6936016e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2AlCu_157.yaml_relaxed.cif,-0.2999491,llama2_70B_0.7_0.7_Ho2AlCu_157.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Hf3Ir_694.yaml_relaxed.cif,-0.00022212043,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Hf3Ir_694.yaml_relaxed.cif,-0.37599438,llama2_70B_0.7_0.7_Hf3Ir_694.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_MgSb_253.yaml_relaxed.cif,-0.0016981438,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgSb_253.yaml_relaxed.cif,-0.26939982,llama2_70B_0.7_0.7_MgSb_253.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_MgP2_1028.yaml_relaxed.cif,1.0002116,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgP2_1028.yaml_relaxed.cif,-0.33381015,llama2_70B_0.7_0.7_MgP2_1028.yaml,2.6666666666666665,1.1055415967851334
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2MnAl_979.yaml_relaxed.cif,-0.0007966161,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2MnAl_979.yaml_relaxed.cif,0.11477998,llama2_70B_0.7_0.7_Mg2MnAl_979.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CdO2_72.yaml_relaxed.cif,0.9980742,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CdO2_72.yaml_relaxed.cif,-0.93308973,llama2_70B_0.7_0.7_CdO2_72.yaml,2.1666666666666665,0.8975274678557507
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2O_1234.yaml_relaxed.cif,-0.0032076687,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2O_1234.yaml_relaxed.cif,-1.6200627,llama2_70B_0.7_0.7_Mg2O_1234.yaml,4.0,1.632993161855452
LLaMA2-70B,llama2_70B_0.7_0.7_LaNiO2_676.yaml_relaxed.cif,0.0019773059,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LaNiO2_676.yaml_relaxed.cif,-2.4196239,llama2_70B_0.7_0.7_LaNiO2_676.yaml,3.125,1.6909686573085854
LLaMA2-70B,llama2_70B_0.7_0.7_Dy3MnO3_567.yaml_relaxed.cif,0.0003317967,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy3MnO3_567.yaml_relaxed.cif,-2.638148,llama2_70B_0.7_0.7_Dy3MnO3_567.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_0.7_Cs(AuO)2_1246.yaml_relaxed.cif,-0.00036728382,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs(AuO)2_1246.yaml_relaxed.cif,-0.3980757,llama2_70B_0.7_0.7_Cs(AuO)2_1246.yaml,3.6,0.8000000000000002
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnPt_911.yaml_relaxed.cif,-0.001493156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnPt_911.yaml_relaxed.cif,-0.10573815,llama2_70B_0.7_0.7_Li2MnPt_911.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_KCd_43.yaml_relaxed.cif,-0.0025230385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KCd_43.yaml_relaxed.cif,0.008639768,llama2_70B_0.7_0.7_KCd_43.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2SnAu_420.yaml_relaxed.cif,0.00023487955,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2SnAu_420.yaml_relaxed.cif,-0.36059773,llama2_70B_0.7_0.7_Mg2SnAu_420.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_DyMn3_293.yaml_relaxed.cif,-0.0023496822,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DyMn3_293.yaml_relaxed.cif,0.30467066,llama2_70B_0.7_0.7_DyMn3_293.yaml,6.5,4.330127018922194
LLaMA2-70B,llama2_70B_0.7_0.7_LiMn2F_365.yaml_relaxed.cif,0.0014200583,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMn2F_365.yaml_relaxed.cif,-0.6376074,llama2_70B_0.7_0.7_LiMn2F_365.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2MnCuO6_1129.yaml_relaxed.cif,0.0024897084,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2MnCuO6_1129.yaml_relaxed.cif,-1.6758276,llama2_70B_0.7_0.7_Mg2MnCuO6_1129.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Cd3Au_146.yaml_relaxed.cif,-0.001966063,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd3Au_146.yaml_relaxed.cif,-0.11221175,llama2_70B_0.7_0.7_Cd3Au_146.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li3Cd_167.yaml_relaxed.cif,-0.003848277,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li3Cd_167.yaml_relaxed.cif,-0.13859501,llama2_70B_0.7_0.7_Li3Cd_167.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2O_574.yaml_relaxed.cif,-0.0010574162,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2O_574.yaml_relaxed.cif,-2.3669822,llama2_70B_0.7_0.7_Dy2O_574.yaml,2.6666666666666665,0.9428090415820634
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2MnAl_558.yaml_relaxed.cif,-0.00089588016,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2MnAl_558.yaml_relaxed.cif,-0.040109083,llama2_70B_0.7_0.7_Gd2MnAl_558.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3PdO3_1193.yaml_relaxed.cif,0.0015013479,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3PdO3_1193.yaml_relaxed.cif,-0.8619052,llama2_70B_0.7_0.7_K3PdO3_1193.yaml,5.142857142857143,0.9897433186107869
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LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnP_823.yaml_relaxed.cif,-0.00079602003,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnP_823.yaml_relaxed.cif,-0.11399323,llama2_70B_0.7_0.7_Li2MnP_823.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3Hg_1214.yaml_relaxed.cif,-0.0013351291,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3Hg_1214.yaml_relaxed.cif,-0.11439751,llama2_70B_0.7_0.7_Cs3Hg_1214.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2PtAu_598.yaml_relaxed.cif,0.00018519908,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2PtAu_598.yaml_relaxed.cif,-0.74289906,llama2_70B_0.7_0.7_Mg2PtAu_598.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2CuNi_244.yaml_relaxed.cif,-0.00063055754,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2CuNi_244.yaml_relaxed.cif,-0.2732043,llama2_70B_0.7_0.7_Gd2CuNi_244.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2VRuO6_1012.yaml_relaxed.cif,-5.8230013e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2VRuO6_1012.yaml_relaxed.cif,-1.9565355,llama2_70B_0.7_0.7_Li2VRuO6_1012.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2Mn_799.yaml_relaxed.cif,-0.0018163323,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2Mn_799.yaml_relaxed.cif,0.1931414,llama2_70B_0.7_0.7_Mg2Mn_799.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CeNi_223.yaml_relaxed.cif,-0.0008341819,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CeNi_223.yaml_relaxed.cif,-0.32932407,llama2_70B_0.7_0.7_CeNi_223.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2ZnCd_62.yaml_relaxed.cif,-0.0006900169,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2ZnCd_62.yaml_relaxed.cif,-0.088855214,llama2_70B_0.7_0.7_Mg2ZnCd_62.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CuSnO3_627.yaml_relaxed.cif,0.0050620884,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CuSnO3_627.yaml_relaxed.cif,-0.990504,llama2_70B_0.7_0.7_CuSnO3_627.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2ZnCd_461.yaml_relaxed.cif,-0.00086765736,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2ZnCd_461.yaml_relaxed.cif,-0.32205257,llama2_70B_0.7_0.7_Dy2ZnCd_461.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3Ni_602.yaml_relaxed.cif,-0.0009815246,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3Ni_602.yaml_relaxed.cif,0.14567941,llama2_70B_0.7_0.7_Gd3Ni_602.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3F_795.yaml_relaxed.cif,0.99731433,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3F_795.yaml_relaxed.cif,-1.2530106,llama2_70B_0.7_0.7_Cs3F_795.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2MnO2_218.yaml_relaxed.cif,-0.0028951168,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2MnO2_218.yaml_relaxed.cif,-2.0669982,llama2_70B_0.7_0.7_Mg2MnO2_218.yaml,4.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2CdPt_465.yaml_relaxed.cif,-0.00117651,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2CdPt_465.yaml_relaxed.cif,-0.76347005,llama2_70B_0.7_0.7_Ho2CdPt_465.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3Mn_182.yaml_relaxed.cif,-0.0016855523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3Mn_182.yaml_relaxed.cif,0.45902857,llama2_70B_0.7_0.7_Gd3Mn_182.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_LiCdPt2_142.yaml_relaxed.cif,-0.0025641918,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiCdPt2_142.yaml_relaxed.cif,-0.37458688,llama2_70B_0.7_0.7_LiCdPt2_142.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cd3Sn_89.yaml_relaxed.cif,-0.0026011653,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd3Sn_89.yaml_relaxed.cif,-0.035168022,llama2_70B_0.7_0.7_Cd3Sn_89.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3GaO6_534.yaml_relaxed.cif,0.9975245,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3GaO6_534.yaml_relaxed.cif,-2.0982206,llama2_70B_0.7_0.7_Mg3GaO6_534.yaml,3.7,1.4866068747318506
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2KNbO6_321.yaml_relaxed.cif,0.99983644,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2KNbO6_321.yaml_relaxed.cif,-1.8073423,llama2_70B_0.7_0.7_Cs2KNbO6_321.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3MnC_750.yaml_relaxed.cif,-0.0022231266,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3MnC_750.yaml_relaxed.cif,-0.14315401,llama2_70B_0.7_0.7_Gd3MnC_750.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2PdO2_718.yaml_relaxed.cif,0.0026312955,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2PdO2_718.yaml_relaxed.cif,-1.8258027,llama2_70B_0.7_0.7_Ba2PdO2_718.yaml,2.6,1.2000000000000002
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2SnAu_1024.yaml_relaxed.cif,-0.0002458468,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2SnAu_1024.yaml_relaxed.cif,-0.2104172,llama2_70B_0.7_0.7_Cs2SnAu_1024.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2TiZnO6_445.yaml_relaxed.cif,0.9943577,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2TiZnO6_445.yaml_relaxed.cif,-2.2618933,llama2_70B_0.7_0.7_Mg2TiZnO6_445.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3Ir_471.yaml_relaxed.cif,-0.00055557117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3Ir_471.yaml_relaxed.cif,0.97898114,llama2_70B_0.7_0.7_Cs3Ir_471.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2CdPt_405.yaml_relaxed.cif,-0.0015056357,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2CdPt_405.yaml_relaxed.cif,-0.75298214,llama2_70B_0.7_0.7_Dy2CdPt_405.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2NiRu_771.yaml_relaxed.cif,-0.0011692569,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2NiRu_771.yaml_relaxed.cif,0.27258933,llama2_70B_0.7_0.7_Li2NiRu_771.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3PdO6_147.yaml_relaxed.cif,0.057815842,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3PdO6_147.yaml_relaxed.cif,-2.1180255,llama2_70B_0.7_0.7_Ba3PdO6_147.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_0.7_Li2PtRh_1230.yaml_relaxed.cif,-0.0017418526,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2PtRh_1230.yaml_relaxed.cif,-0.30560437,llama2_70B_0.7_0.7_Li2PtRh_1230.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_BaSbO3_611.yaml_relaxed.cif,0.89862347,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaSbO3_611.yaml_relaxed.cif,-2.5070589,llama2_70B_0.7_0.7_BaSbO3_611.yaml,3.2,2.7129319932501077
LLaMA2-70B,llama2_70B_0.7_0.7_CsH5_133.yaml_relaxed.cif,0.9987762,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsH5_133.yaml_relaxed.cif,-0.28017437,llama2_70B_0.7_0.7_CsH5_133.yaml,1.6666666666666667,1.1055415967851332
LLaMA2-70B,llama2_70B_0.7_0.7_Li2GaSn_249.yaml_relaxed.cif,7.979944e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2GaSn_249.yaml_relaxed.cif,-0.31615975,llama2_70B_0.7_0.7_Li2GaSn_249.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2PtAu_136.yaml_relaxed.cif,-0.0008821599,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2PtAu_136.yaml_relaxed.cif,-1.069504,llama2_70B_0.7_0.7_Ho2PtAu_136.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2GaCu_643.yaml_relaxed.cif,-0.003462769,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2GaCu_643.yaml_relaxed.cif,-0.19639987,llama2_70B_0.7_0.7_Li2GaCu_643.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_KCuO3_842.yaml_relaxed.cif,-0.0025768578,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KCuO3_842.yaml_relaxed.cif,-0.8323424,llama2_70B_0.7_0.7_KCuO3_842.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_LiMnF2_449.yaml_relaxed.cif,0.99977815,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMnF2_449.yaml_relaxed.cif,-2.696281,llama2_70B_0.7_0.7_LiMnF2_449.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2AlNi_25.yaml_relaxed.cif,-0.00046252832,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2AlNi_25.yaml_relaxed.cif,-0.36578327,llama2_70B_0.7_0.7_Ho2AlNi_25.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2IrAu_993.yaml_relaxed.cif,-0.00018627942,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2IrAu_993.yaml_relaxed.cif,0.43952826,llama2_70B_0.7_0.7_K2IrAu_993.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3PtO6_1089.yaml_relaxed.cif,0.0033596307,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3PtO6_1089.yaml_relaxed.cif,-1.2110933,llama2_70B_0.7_0.7_Mg3PtO6_1089.yaml,4.0,2.932575659723036
LLaMA2-70B,llama2_70B_0.7_0.7_EuSn2_343.yaml_relaxed.cif,0.0009713061,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_EuSn2_343.yaml_relaxed.cif,-0.5608301,llama2_70B_0.7_0.7_EuSn2_343.yaml,5.333333333333333,3.299831645537222
LLaMA2-70B,llama2_70B_0.7_0.7_K3CuN_605.yaml_relaxed.cif,0.00018674135,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3CuN_605.yaml_relaxed.cif,0.40617296,llama2_70B_0.7_0.7_K3CuN_605.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_LiMn2OF2_341.yaml_relaxed.cif,0.9960816,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMn2OF2_341.yaml_relaxed.cif,-2.4194484,llama2_70B_0.7_0.7_LiMn2OF2_341.yaml,3.3333333333333335,0.4714045207910317
LLaMA2-70B,llama2_70B_0.7_0.7_DyFeO2_309.yaml_relaxed.cif,0.00497251,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DyFeO2_309.yaml_relaxed.cif,-2.5805671,llama2_70B_0.7_0.7_DyFeO2_309.yaml,5.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3VF6_719.yaml_relaxed.cif,1.0002849,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3VF6_719.yaml_relaxed.cif,-3.189403,llama2_70B_0.7_0.7_Mg3VF6_719.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CuRu_479.yaml_relaxed.cif,0.00018972903,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CuRu_479.yaml_relaxed.cif,-0.12344453,llama2_70B_0.7_0.7_Mg2CuRu_479.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3PtO4_1176.yaml_relaxed.cif,0.99935174,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3PtO4_1176.yaml_relaxed.cif,-2.3682213,llama2_70B_0.7_0.7_Mg3PtO4_1176.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3GdF6_70.yaml_relaxed.cif,0.99887323,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3GdF6_70.yaml_relaxed.cif,-3.5764422,llama2_70B_0.7_0.7_K3GdF6_70.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3CuF6_764.yaml_relaxed.cif,1.0008464,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3CuF6_764.yaml_relaxed.cif,-3.2405775,llama2_70B_0.7_0.7_Mg3CuF6_764.yaml,3.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_CuSn_188.yaml_relaxed.cif,0.00014305487,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CuSn_188.yaml_relaxed.cif,0.06321347,llama2_70B_0.7_0.7_CuSn_188.yaml,3.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_MgP_705.yaml_relaxed.cif,0.9997535,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgP_705.yaml_relaxed.cif,-0.5058929,llama2_70B_0.7_0.7_MgP_705.yaml,3.25,0.82915619758885
LLaMA2-70B,llama2_70B_0.7_0.7_Li2NiSn_878.yaml_relaxed.cif,0.00053948164,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2NiSn_878.yaml_relaxed.cif,-0.052995414,llama2_70B_0.7_0.7_Li2NiSn_878.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2GaSn_144.yaml_relaxed.cif,-0.00028539822,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2GaSn_144.yaml_relaxed.cif,-0.068717815,llama2_70B_0.7_0.7_Mg2GaSn_144.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_EuSn_285.yaml_relaxed.cif,0.00043884665,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_EuSn_285.yaml_relaxed.cif,-0.713732,llama2_70B_0.7_0.7_EuSn_285.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2CuO4_1081.yaml_relaxed.cif,0.0010325015,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2CuO4_1081.yaml_relaxed.cif,-3.0558064,llama2_70B_0.7_0.7_Dy2CuO4_1081.yaml,2.857142857142857,2.2314999074019015
LLaMA2-70B,llama2_70B_0.7_0.7_MgN2_747.yaml_relaxed.cif,0.99936676,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgN2_747.yaml_relaxed.cif,-0.64131784,llama2_70B_0.7_0.7_MgN2_747.yaml,1.3333333333333333,0.4714045207910317
LLaMA2-70B,llama2_70B_0.7_0.7_K2SnSbO6_1178.yaml_relaxed.cif,0.99989176,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2SnSbO6_1178.yaml_relaxed.cif,-1.8989339,llama2_70B_0.7_0.7_K2SnSbO6_1178.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Li2CuPt_1003.yaml_relaxed.cif,-0.0017642118,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2CuPt_1003.yaml_relaxed.cif,-0.3719551,llama2_70B_0.7_0.7_Li2CuPt_1003.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2NdMnO6_310.yaml_relaxed.cif,0.002085667,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2NdMnO6_310.yaml_relaxed.cif,-2.8607342,llama2_70B_0.7_0.7_Ba2NdMnO6_310.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2TiWO6_663.yaml_relaxed.cif,0.002289895,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2TiWO6_663.yaml_relaxed.cif,-3.0472827,llama2_70B_0.7_0.7_Ba2TiWO6_663.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnO_304.yaml_relaxed.cif,0.9946151,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnO_304.yaml_relaxed.cif,-1.2446319,llama2_70B_0.7_0.7_Li2MnO_304.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Hf3NiC_460.yaml_relaxed.cif,-0.0005285181,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Hf3NiC_460.yaml_relaxed.cif,-0.3933015,llama2_70B_0.7_0.7_Hf3NiC_460.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ce3CuO_973.yaml_relaxed.cif,0.0040850528,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce3CuO_973.yaml_relaxed.cif,-1.1578571,llama2_70B_0.7_0.7_Ce3CuO_973.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_MgN_541.yaml_relaxed.cif,1.0061471,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgN_541.yaml_relaxed.cif,-0.734908,llama2_70B_0.7_0.7_MgN_541.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2ZnRuO6_1066.yaml_relaxed.cif,0.9949734,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2ZnRuO6_1066.yaml_relaxed.cif,-1.8286726,llama2_70B_0.7_0.7_Mg2ZnRuO6_1066.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2OF_433.yaml_relaxed.cif,0.28665704,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2OF_433.yaml_relaxed.cif,-1.8528501,llama2_70B_0.7_0.7_Cs2OF_433.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_GdNi_1094.yaml_relaxed.cif,-0.00041329116,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_GdNi_1094.yaml_relaxed.cif,-0.3533585,llama2_70B_0.7_0.7_GdNi_1094.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3SnF6_26.yaml_relaxed.cif,0.9991119,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3SnF6_26.yaml_relaxed.cif,-3.2173593,llama2_70B_0.7_0.7_Mg3SnF6_26.yaml,3.2,1.4696938456699067
LLaMA2-70B,llama2_70B_0.7_0.7_Dy3GaN_889.yaml_relaxed.cif,-0.0016176701,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy3GaN_889.yaml_relaxed.cif,-1.0662229,llama2_70B_0.7_0.7_Dy3GaN_889.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_BaTiO2_366.yaml_relaxed.cif,0.99735546,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaTiO2_366.yaml_relaxed.cif,-2.9348412,llama2_70B_0.7_0.7_BaTiO2_366.yaml,2.5,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Pd_659.yaml_relaxed.cif,0.00031907484,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Pd_659.yaml_relaxed.cif,-0.26166075,llama2_70B_0.7_0.7_Ho3Pd_659.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CdSnF6_412.yaml_relaxed.cif,1.0011662,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CdSnF6_412.yaml_relaxed.cif,-2.7030587,llama2_70B_0.7_0.7_Mg2CdSnF6_412.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3AlO6_90.yaml_relaxed.cif,0.99908006,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3AlO6_90.yaml_relaxed.cif,-2.5244896,llama2_70B_0.7_0.7_Ba3AlO6_90.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_0.7_CsMnF3_932.yaml_relaxed.cif,0.9990102,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsMnF3_932.yaml_relaxed.cif,-3.0001876,llama2_70B_0.7_0.7_CsMnF3_932.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_HoPt_589.yaml_relaxed.cif,-0.0011976473,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoPt_589.yaml_relaxed.cif,-1.2659502,llama2_70B_0.7_0.7_HoPt_589.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3PtO4_1196.yaml_relaxed.cif,-0.0004297532,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3PtO4_1196.yaml_relaxed.cif,-2.9523985,llama2_70B_0.7_0.7_Ho3PtO4_1196.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cu3Se_999.yaml_relaxed.cif,-0.0031265132,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cu3Se_999.yaml_relaxed.cif,0.03634976,llama2_70B_0.7_0.7_Cu3Se_999.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3Tc_347.yaml_relaxed.cif,-0.0009182915,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3Tc_347.yaml_relaxed.cif,1.7040524,llama2_70B_0.7_0.7_K3Tc_347.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_La2NiO2_210.yaml_relaxed.cif,-1.0080636e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_La2NiO2_210.yaml_relaxed.cif,-2.5526433,llama2_70B_0.7_0.7_La2NiO2_210.yaml,4.2,0.39999999999999997
LLaMA2-70B,llama2_70B_0.7_0.7_K3MnO3_115.yaml_relaxed.cif,0.9727844,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3MnO3_115.yaml_relaxed.cif,-1.2891426,llama2_70B_0.7_0.7_K3MnO3_115.yaml,3.4285714285714284,0.9035079029052513
LLaMA2-70B,llama2_70B_0.7_0.7_Cd3SeO_371.yaml_relaxed.cif,-0.0009038262,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd3SeO_371.yaml_relaxed.cif,-0.84197223,llama2_70B_0.7_0.7_Cd3SeO_371.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Dy3SnN_739.yaml_relaxed.cif,-0.00091228634,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy3SnN_739.yaml_relaxed.cif,-1.2227293,llama2_70B_0.7_0.7_Dy3SnN_739.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ce2MgPt_126.yaml_relaxed.cif,-0.00050666183,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce2MgPt_126.yaml_relaxed.cif,-0.4774345,llama2_70B_0.7_0.7_Ce2MgPt_126.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CsN2_63.yaml_relaxed.cif,0.99969935,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsN2_63.yaml_relaxed.cif,-0.38875878,llama2_70B_0.7_0.7_CsN2_63.yaml,4.0,4.242640687119285
LLaMA2-70B,llama2_70B_0.7_0.7_K3CuO3_1069.yaml_relaxed.cif,0.13033612,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3CuO3_1069.yaml_relaxed.cif,-0.7247473,llama2_70B_0.7_0.7_K3CuO3_1069.yaml,3.4285714285714284,0.9035079029052513
LLaMA2-70B,llama2_70B_0.7_0.7_KTiF3_359.yaml_relaxed.cif,0.001214169,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KTiF3_359.yaml_relaxed.cif,-3.1741316,llama2_70B_0.7_0.7_KTiF3_359.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CuAu_265.yaml_relaxed.cif,0.00024370477,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CuAu_265.yaml_relaxed.cif,-0.3993588,llama2_70B_0.7_0.7_Mg2CuAu_265.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3Ga_178.yaml_relaxed.cif,-0.0017255172,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3Ga_178.yaml_relaxed.cif,-0.016580328,llama2_70B_0.7_0.7_Ba3Ga_178.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_La2CuPt_425.yaml_relaxed.cif,-0.0014464259,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_La2CuPt_425.yaml_relaxed.cif,-0.6685188,llama2_70B_0.7_0.7_La2CuPt_425.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3PtO6_1170.yaml_relaxed.cif,0.99716187,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3PtO6_1170.yaml_relaxed.cif,-3.213044,llama2_70B_0.7_0.7_Ho3PtO6_1170.yaml,3.8,2.5219040425836985
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2PO3_499.yaml_relaxed.cif,0.9972489,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2PO3_499.yaml_relaxed.cif,-1.779381,llama2_70B_0.7_0.7_Ba2PO3_499.yaml,2.1666666666666665,1.674979270186815
LLaMA2-70B,llama2_70B_0.7_0.7_MgTi7_895.yaml_relaxed.cif,0.00019045174,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgTi7_895.yaml_relaxed.cif,0.10107046,llama2_70B_0.7_0.7_MgTi7_895.yaml,4.9375,3.2301073898556374
LLaMA2-70B,llama2_70B_0.7_0.7_LiMn2Sn_333.yaml_relaxed.cif,-0.00031336397,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMn2Sn_333.yaml_relaxed.cif,0.11716673,llama2_70B_0.7_0.7_LiMn2Sn_333.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3NbO6_1207.yaml_relaxed.cif,0.99959636,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3NbO6_1207.yaml_relaxed.cif,-1.9627221,llama2_70B_0.7_0.7_Cs3NbO6_1207.yaml,2.6,2.244994432064365
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2ZnPt_837.yaml_relaxed.cif,-0.0012886152,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2ZnPt_837.yaml_relaxed.cif,-0.7797053,llama2_70B_0.7_0.7_Gd2ZnPt_837.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3Au_568.yaml_relaxed.cif,-5.2802265e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3Au_568.yaml_relaxed.cif,-0.38866013,llama2_70B_0.7_0.7_Mg3Au_568.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2MnW_897.yaml_relaxed.cif,-0.00014722347,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2MnW_897.yaml_relaxed.cif,1.1520407,llama2_70B_0.7_0.7_Mg2MnW_897.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cd2SnPb_1115.yaml_relaxed.cif,-0.0015559942,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd2SnPb_1115.yaml_relaxed.cif,0.0055038333,llama2_70B_0.7_0.7_Cd2SnPb_1115.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_KTi3O6_515.yaml_relaxed.cif,0.99920845,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KTi3O6_515.yaml_relaxed.cif,-3.1227517,llama2_70B_0.7_0.7_KTi3O6_515.yaml,2.4,1.1135528725660044
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3Tl_195.yaml_relaxed.cif,1.7270446e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3Tl_195.yaml_relaxed.cif,-0.19068605,llama2_70B_0.7_0.7_Gd3Tl_195.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Hf3Pt_619.yaml_relaxed.cif,-0.0007228181,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Hf3Pt_619.yaml_relaxed.cif,-0.41767362,llama2_70B_0.7_0.7_Hf3Pt_619.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2OF2_875.yaml_relaxed.cif,1.0004206,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2OF2_875.yaml_relaxed.cif,-3.4222548,llama2_70B_0.7_0.7_Mg2OF2_875.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_0.7_CsCuO3_934.yaml_relaxed.cif,-0.0010795854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsCuO3_934.yaml_relaxed.cif,-0.50266266,llama2_70B_0.7_0.7_CsCuO3_934.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_La2AlNi_777.yaml_relaxed.cif,-0.00029101223,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_La2AlNi_777.yaml_relaxed.cif,-0.27695307,llama2_70B_0.7_0.7_La2AlNi_777.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2CuSF6_331.yaml_relaxed.cif,0.17063342,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2CuSF6_331.yaml_relaxed.cif,-2.169571,llama2_70B_0.7_0.7_Cs2CuSF6_331.yaml,3.6,4.294182110716777
LLaMA2-70B,llama2_70B_0.7_0.7_Li2CdPt_201.yaml_relaxed.cif,-0.003201995,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2CdPt_201.yaml_relaxed.cif,-0.4708633,llama2_70B_0.7_0.7_Li2CdPt_201.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2C_1063.yaml_relaxed.cif,-0.0024779066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2C_1063.yaml_relaxed.cif,-0.0044403225,llama2_70B_0.7_0.7_Mn2C_1063.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnOF2_1148.yaml_relaxed.cif,0.0021999963,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnOF2_1148.yaml_relaxed.cif,-2.6335585,llama2_70B_0.7_0.7_Li2MnOF2_1148.yaml,4.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2MnNO6_42.yaml_relaxed.cif,0.9992912,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2MnNO6_42.yaml_relaxed.cif,-1.4983418,llama2_70B_0.7_0.7_Cs2MnNO6_42.yaml,2.6,2.374868417407584
LLaMA2-70B,llama2_70B_0.7_0.7_KPt_909.yaml_relaxed.cif,-0.0015948638,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KPt_909.yaml_relaxed.cif,0.18072176,llama2_70B_0.7_0.7_KPt_909.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2ZnPt_1065.yaml_relaxed.cif,-0.001263354,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2ZnPt_1065.yaml_relaxed.cif,-0.82112527,llama2_70B_0.7_0.7_Ho2ZnPt_1065.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs(PPt)2_1166.yaml_relaxed.cif,-0.00067224354,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs(PPt)2_1166.yaml_relaxed.cif,-0.70797205,llama2_70B_0.7_0.7_Cs(PPt)2_1166.yaml,6.8,5.6
LLaMA2-70B,llama2_70B_0.7_0.7_KMnO3_305.yaml_relaxed.cif,-0.0005029738,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KMnO3_305.yaml_relaxed.cif,-1.545485,llama2_70B_0.7_0.7_KMnO3_305.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnRu_409.yaml_relaxed.cif,-0.0003581904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnRu_409.yaml_relaxed.cif,0.5340998,llama2_70B_0.7_0.7_Li2MnRu_409.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CsPtO3_517.yaml_relaxed.cif,0.0021161176,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsPtO3_517.yaml_relaxed.cif,-0.69442225,llama2_70B_0.7_0.7_CsPtO3_517.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnOF4_361.yaml_relaxed.cif,0.0012941957,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnOF4_361.yaml_relaxed.cif,-2.2287846,llama2_70B_0.7_0.7_Li2MnOF4_361.yaml,4.0,2.449489742783178
LLaMA2-70B,llama2_70B_0.7_0.7_KZnF3_785.yaml_relaxed.cif,0.99934757,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KZnF3_785.yaml_relaxed.cif,-2.8353894,llama2_70B_0.7_0.7_KZnF3_785.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_KPtO3_1241.yaml_relaxed.cif,0.0009903312,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KPtO3_1241.yaml_relaxed.cif,-1.121908,llama2_70B_0.7_0.7_KPtO3_1241.yaml,4.2,2.85657137141714
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3Pt2_868.yaml_relaxed.cif,-0.0007510334,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3Pt2_868.yaml_relaxed.cif,-0.6318116,llama2_70B_0.7_0.7_Gd3Pt2_868.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_MgCo_840.yaml_relaxed.cif,0.00081272796,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgCo_840.yaml_relaxed.cif,0.34794262,llama2_70B_0.7_0.7_MgCo_840.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3F_1107.yaml_relaxed.cif,-0.002234526,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3F_1107.yaml_relaxed.cif,-1.4378074,llama2_70B_0.7_0.7_K3F_1107.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Cd3Rh_635.yaml_relaxed.cif,-0.002870921,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd3Rh_635.yaml_relaxed.cif,-0.06530718,llama2_70B_0.7_0.7_Cd3Rh_635.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_LiCd_234.yaml_relaxed.cif,-0.0022659972,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiCd_234.yaml_relaxed.cif,-0.20604071,llama2_70B_0.7_0.7_LiCd_234.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2CdAu_355.yaml_relaxed.cif,-0.00073782355,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2CdAu_355.yaml_relaxed.cif,-0.58247584,llama2_70B_0.7_0.7_Ho2CdAu_355.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2YCuO6_1160.yaml_relaxed.cif,-0.00037402287,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2YCuO6_1160.yaml_relaxed.cif,-2.4309807,llama2_70B_0.7_0.7_Ba2YCuO6_1160.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_BaGaO3_749.yaml_relaxed.cif,0.99850583,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaGaO3_749.yaml_relaxed.cif,-2.25487,llama2_70B_0.7_0.7_BaGaO3_749.yaml,2.5,1.6278820596099706
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2CuSn_1029.yaml_relaxed.cif,-0.00046003237,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2CuSn_1029.yaml_relaxed.cif,-0.5177366,llama2_70B_0.7_0.7_Gd2CuSn_1029.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_DyO2_1194.yaml_relaxed.cif,0.9985981,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DyO2_1194.yaml_relaxed.cif,-3.1840417,llama2_70B_0.7_0.7_DyO2_1194.yaml,3.1666666666666665,2.034425935955617
LLaMA2-70B,llama2_70B_0.7_0.7_K2TlHg_610.yaml_relaxed.cif,-0.0015806854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2TlHg_610.yaml_relaxed.cif,-0.1755451,llama2_70B_0.7_0.7_K2TlHg_610.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_La2Mn3O3_921.yaml_relaxed.cif,1.001815,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_La2Mn3O3_921.yaml_relaxed.cif,-1.9709738,llama2_70B_0.7_0.7_La2Mn3O3_921.yaml,2.25,1.479019945774904
LLaMA2-70B,llama2_70B_0.7_0.7_Li2NbPt_1001.yaml_relaxed.cif,-0.0013430975,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2NbPt_1001.yaml_relaxed.cif,-0.01701264,llama2_70B_0.7_0.7_Li2NbPt_1001.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Dy3Tl_991.yaml_relaxed.cif,-0.0003223233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy3Tl_991.yaml_relaxed.cif,-0.16498983,llama2_70B_0.7_0.7_Dy3Tl_991.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_LiMnO3_22.yaml_relaxed.cif,-0.000365749,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMnO3_22.yaml_relaxed.cif,-1.7092724,llama2_70B_0.7_0.7_LiMnO3_22.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2TiSn_424.yaml_relaxed.cif,0.0009971224,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2TiSn_424.yaml_relaxed.cif,-0.009598762,llama2_70B_0.7_0.7_Mg2TiSn_424.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li3NiF6_700.yaml_relaxed.cif,0.9984695,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li3NiF6_700.yaml_relaxed.cif,-2.6531086,llama2_70B_0.7_0.7_Li3NiF6_700.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2NiBr6_431.yaml_relaxed.cif,0.9984205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2NiBr6_431.yaml_relaxed.cif,-1.4416608,llama2_70B_0.7_0.7_Cs2NiBr6_431.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_0.7_0.7_CsF2_173.yaml_relaxed.cif,0.99728847,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsF2_173.yaml_relaxed.cif,0.55488217,llama2_70B_0.7_0.7_CsF2_173.yaml,2.6666666666666665,0.9428090415820635
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2CdPt_1202.yaml_relaxed.cif,-0.001315128,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2CdPt_1202.yaml_relaxed.cif,-0.763129,llama2_70B_0.7_0.7_Gd2CdPt_1202.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_LaMnO2_651.yaml_relaxed.cif,0.0032132007,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LaMnO2_651.yaml_relaxed.cif,-2.6763642,llama2_70B_0.7_0.7_LaMnO2_651.yaml,2.75,0.9682458365518543
LLaMA2-70B,llama2_70B_0.7_0.7_Cu2SnPt_448.yaml_relaxed.cif,-0.00062061846,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cu2SnPt_448.yaml_relaxed.cif,-0.13251334,llama2_70B_0.7_0.7_Cu2SnPt_448.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2NO2_190.yaml_relaxed.cif,1.0023292,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2NO2_190.yaml_relaxed.cif,-0.9571731,llama2_70B_0.7_0.7_Cs2NO2_190.yaml,1.4,0.9165151389911681
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3Ti_118.yaml_relaxed.cif,0.00054086,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3Ti_118.yaml_relaxed.cif,0.13946885,llama2_70B_0.7_0.7_Mg3Ti_118.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2SnPt_1136.yaml_relaxed.cif,-0.000474222,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2SnPt_1136.yaml_relaxed.cif,-0.7959341,llama2_70B_0.7_0.7_Ho2SnPt_1136.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2TaNO6_353.yaml_relaxed.cif,0.9919249,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2TaNO6_353.yaml_relaxed.cif,-1.222684,llama2_70B_0.7_0.7_K2TaNO6_353.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Sn_510.yaml_relaxed.cif,0.00023809448,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Sn_510.yaml_relaxed.cif,-0.4443008,llama2_70B_0.7_0.7_Ho3Sn_510.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li3F4_1100.yaml_relaxed.cif,0.9997828,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li3F4_1100.yaml_relaxed.cif,-2.7680407,llama2_70B_0.7_0.7_Li3F4_1100.yaml,3.7857142857142856,1.2637004294967238
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3MnO4_1046.yaml_relaxed.cif,0.9993508,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3MnO4_1046.yaml_relaxed.cif,-1.7587554,llama2_70B_0.7_0.7_Cs3MnO4_1046.yaml,2.25,1.479019945774904
LLaMA2-70B,llama2_70B_0.7_0.7_K2IrPt_846.yaml_relaxed.cif,-0.0003385991,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2IrPt_846.yaml_relaxed.cif,0.7711723,llama2_70B_0.7_0.7_K2IrPt_846.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3CuO12_717.yaml_relaxed.cif,0.0017636269,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3CuO12_717.yaml_relaxed.cif,-1.9605858,llama2_70B_0.7_0.7_Ho3CuO12_717.yaml,2.25,2.384848003542364
LLaMA2-70B,llama2_70B_0.7_0.7_LiTm3_884.yaml_relaxed.cif,-0.0015609674,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiTm3_884.yaml_relaxed.cif,0.17187399,llama2_70B_0.7_0.7_LiTm3_884.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2NO_381.yaml_relaxed.cif,0.99271774,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2NO_381.yaml_relaxed.cif,-1.9850863,llama2_70B_0.7_0.7_Mg2NO_381.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnWO6_1018.yaml_relaxed.cif,0.5468055,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnWO6_1018.yaml_relaxed.cif,-2.0936856,llama2_70B_0.7_0.7_Li2MnWO6_1018.yaml,3.6,1.6248076809271923
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2MnO3_729.yaml_relaxed.cif,0.9974656,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2MnO3_729.yaml_relaxed.cif,-2.4510283,llama2_70B_0.7_0.7_Mg2MnO3_729.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3Au_1111.yaml_relaxed.cif,-0.00085987896,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3Au_1111.yaml_relaxed.cif,-0.40915385,llama2_70B_0.7_0.7_Ba3Au_1111.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_K2Cu2O3_865.yaml_relaxed.cif,0.9988034,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2Cu2O3_865.yaml_relaxed.cif,-1.062174,llama2_70B_0.7_0.7_K2Cu2O3_865.yaml,2.142857142857143,1.1866605518454392
LLaMA2-70B,llama2_70B_0.7_0.7_CuSn3O4_807.yaml_relaxed.cif,7.137656e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CuSn3O4_807.yaml_relaxed.cif,-1.101504,llama2_70B_0.7_0.7_CuSn3O4_807.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_DyPO3_984.yaml_relaxed.cif,0.99926853,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DyPO3_984.yaml_relaxed.cif,-3.024878,llama2_70B_0.7_0.7_DyPO3_984.yaml,2.3,1.7916472867168918
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2NiRh_1093.yaml_relaxed.cif,-0.000768058,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2NiRh_1093.yaml_relaxed.cif,-0.67498577,llama2_70B_0.7_0.7_Ho2NiRh_1093.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2PdRh_161.yaml_relaxed.cif,0.00053536147,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2PdRh_161.yaml_relaxed.cif,-0.6290557,llama2_70B_0.7_0.7_Mg2PdRh_161.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2AlPt_665.yaml_relaxed.cif,-0.001922667,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2AlPt_665.yaml_relaxed.cif,-0.29617164,llama2_70B_0.7_0.7_Mn2AlPt_665.yaml,7.5,0.5
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CuPtF6_1187.yaml_relaxed.cif,1.0011427,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CuPtF6_1187.yaml_relaxed.cif,-2.6410825,llama2_70B_0.7_0.7_Mg2CuPtF6_1187.yaml,2.6,1.2806248474865698
LLaMA2-70B,llama2_70B_0.7_0.7_Ce3Pt2_1113.yaml_relaxed.cif,-0.0004666522,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce3Pt2_1113.yaml_relaxed.cif,-0.7159475,llama2_70B_0.7_0.7_Ce3Pt2_1113.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3O_791.yaml_relaxed.cif,0.738364,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3O_791.yaml_relaxed.cif,-0.70599186,llama2_70B_0.7_0.7_Cs3O_791.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_BaPtO3_625.yaml_relaxed.cif,1.0002846,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaPtO3_625.yaml_relaxed.cif,-1.6416597,llama2_70B_0.7_0.7_BaPtO3_625.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_HoAlNi3_258.yaml_relaxed.cif,-0.0004255511,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoAlNi3_258.yaml_relaxed.cif,-0.5395932,llama2_70B_0.7_0.7_HoAlNi3_258.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2YCuO6_1000.yaml_relaxed.cif,0.0036705658,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2YCuO6_1000.yaml_relaxed.cif,-1.6075578,llama2_70B_0.7_0.7_K2YCuO6_1000.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2ZnCd_1084.yaml_relaxed.cif,-0.0009581931,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2ZnCd_1084.yaml_relaxed.cif,-0.3656655,llama2_70B_0.7_0.7_Gd2ZnCd_1084.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_GdNiO2_68.yaml_relaxed.cif,1.0000983,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_GdNiO2_68.yaml_relaxed.cif,-2.5049834,llama2_70B_0.7_0.7_GdNiO2_68.yaml,3.5,1.6583123951777
LLaMA2-70B,llama2_70B_0.7_0.7_GdCoSi_354.yaml_relaxed.cif,0.0007913299,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_GdCoSi_354.yaml_relaxed.cif,-0.66628194,llama2_70B_0.7_0.7_GdCoSi_354.yaml,5.666666666666667,1.699673171197595
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2IrW_985.yaml_relaxed.cif,0.0012455918,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2IrW_985.yaml_relaxed.cif,0.5773208,llama2_70B_0.7_0.7_Mg2IrW_985.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3MnO_1067.yaml_relaxed.cif,0.9919238,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3MnO_1067.yaml_relaxed.cif,-0.4973376,llama2_70B_0.7_0.7_K3MnO_1067.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2CuSO6_697.yaml_relaxed.cif,0.99782157,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2CuSO6_697.yaml_relaxed.cif,-1.6391536,llama2_70B_0.7_0.7_Cs2CuSO6_697.yaml,2.5,2.0615528128088303
LLaMA2-70B,llama2_70B_0.7_0.7_MgF_827.yaml_relaxed.cif,0.9984957,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgF_827.yaml_relaxed.cif,-2.917664,llama2_70B_0.7_0.7_MgF_827.yaml,2.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3Au_335.yaml_relaxed.cif,-0.0029626936,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3Au_335.yaml_relaxed.cif,-0.18908532,llama2_70B_0.7_0.7_K3Au_335.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_KPd_1092.yaml_relaxed.cif,-0.0007791482,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KPd_1092.yaml_relaxed.cif,0.23881459,llama2_70B_0.7_0.7_KPd_1092.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_HoO2_283.yaml_relaxed.cif,0.99991775,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoO2_283.yaml_relaxed.cif,-3.19736,llama2_70B_0.7_0.7_HoO2_283.yaml,3.5833333333333335,2.099933861392359
LLaMA2-70B,llama2_70B_0.7_0.7_Cs(PtS)2_1073.yaml_relaxed.cif,0.0012274571,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs(PtS)2_1073.yaml_relaxed.cif,-0.89476657,llama2_70B_0.7_0.7_Cs(PtS)2_1073.yaml,5.6,3.2000000000000006
LLaMA2-70B,llama2_70B_0.7_0.7_Cd3W_898.yaml_relaxed.cif,-0.0019591302,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd3W_898.yaml_relaxed.cif,0.97593284,llama2_70B_0.7_0.7_Cd3W_898.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3GaN_767.yaml_relaxed.cif,-0.0015466101,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3GaN_767.yaml_relaxed.cif,-1.0791907,llama2_70B_0.7_0.7_Ho3GaN_767.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3MnO_1218.yaml_relaxed.cif,-0.0016162694,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3MnO_1218.yaml_relaxed.cif,-0.94150865,llama2_70B_0.7_0.7_Ba3MnO_1218.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K3TaO_652.yaml_relaxed.cif,-0.0017059594,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3TaO_652.yaml_relaxed.cif,-0.21813633,llama2_70B_0.7_0.7_K3TaO_652.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_MgGaO3_841.yaml_relaxed.cif,0.9991107,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgGaO3_841.yaml_relaxed.cif,-2.2332098,llama2_70B_0.7_0.7_MgGaO3_841.yaml,3.35,1.3883443376914821
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3VO6_1247.yaml_relaxed.cif,0.9989668,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3VO6_1247.yaml_relaxed.cif,-2.4043243,llama2_70B_0.7_0.7_Mg3VO6_1247.yaml,2.4,1.8
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2Au_780.yaml_relaxed.cif,-0.00020257011,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2Au_780.yaml_relaxed.cif,-0.5406516,llama2_70B_0.7_0.7_Mg2Au_780.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_0.7_K3IrO6_915.yaml_relaxed.cif,0.0015695542,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3IrO6_915.yaml_relaxed.cif,-1.5012345,llama2_70B_0.7_0.7_K3IrO6_915.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2AlO4_1097.yaml_relaxed.cif,0.9994564,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2AlO4_1097.yaml_relaxed.cif,-2.8201215,llama2_70B_0.7_0.7_Mg2AlO4_1097.yaml,2.7857142857142856,1.5665508713900935
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2OF_1191.yaml_relaxed.cif,0.99810314,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2OF_1191.yaml_relaxed.cif,-2.8981745,llama2_70B_0.7_0.7_Mg2OF_1191.yaml,3.5,0.5
LLaMA2-70B,llama2_70B_0.7_0.7_CdSnPt2_556.yaml_relaxed.cif,-0.00032666326,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CdSnPt2_556.yaml_relaxed.cif,-0.34003377,llama2_70B_0.7_0.7_CdSnPt2_556.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2TlPb_740.yaml_relaxed.cif,-0.0024598949,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2TlPb_740.yaml_relaxed.cif,-0.51126873,llama2_70B_0.7_0.7_Ba2TlPb_740.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li3Mn_97.yaml_relaxed.cif,-0.0011523999,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li3Mn_97.yaml_relaxed.cif,0.23988387,llama2_70B_0.7_0.7_Li3Mn_97.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_LiCdF2_1211.yaml_relaxed.cif,0.99958634,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiCdF2_1211.yaml_relaxed.cif,-2.469388,llama2_70B_0.7_0.7_LiCdF2_1211.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_LaSbO2_863.yaml_relaxed.cif,0.9986619,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LaSbO2_863.yaml_relaxed.cif,-2.3662658,llama2_70B_0.7_0.7_LaSbO2_863.yaml,2.25,1.0897247358851685
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnSn_239.yaml_relaxed.cif,0.0005404651,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnSn_239.yaml_relaxed.cif,0.009976238,llama2_70B_0.7_0.7_Li2MnSn_239.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CdOF_615.yaml_relaxed.cif,0.997223,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CdOF_615.yaml_relaxed.cif,-1.6879479,llama2_70B_0.7_0.7_CdOF_615.yaml,3.1666666666666665,1.8633899812498247
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CdSn_728.yaml_relaxed.cif,-0.00040809438,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CdSn_728.yaml_relaxed.cif,-0.09850624,llama2_70B_0.7_0.7_Mg2CdSn_728.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CsSbO3_406.yaml_relaxed.cif,0.0015709512,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsSbO3_406.yaml_relaxed.cif,-1.5838876,llama2_70B_0.7_0.7_CsSbO3_406.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2MnBiO6_189.yaml_relaxed.cif,0.0006492287,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2MnBiO6_189.yaml_relaxed.cif,-2.3030963,llama2_70B_0.7_0.7_Ba2MnBiO6_189.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Li2NbO_344.yaml_relaxed.cif,0.00063157827,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2NbO_344.yaml_relaxed.cif,-0.5775896,llama2_70B_0.7_0.7_Li2NbO_344.yaml,2.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2O3_3.yaml_relaxed.cif,1.0000033,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2O3_3.yaml_relaxed.cif,-2.1521814,llama2_70B_0.7_0.7_Mg2O3_3.yaml,4.8,0.9797958971132713
LLaMA2-70B,llama2_70B_0.7_0.7_DyMn6_720.yaml_relaxed.cif,-0.0026794747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DyMn6_720.yaml_relaxed.cif,0.33307943,llama2_70B_0.7_0.7_DyMn6_720.yaml,3.142857142857143,2.7994168488950613
LLaMA2-70B,llama2_70B_0.7_0.7_CsRuF3_135.yaml_relaxed.cif,0.0021516904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsRuF3_135.yaml_relaxed.cif,-2.319204,llama2_70B_0.7_0.7_CsRuF3_135.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Ir_1233.yaml_relaxed.cif,-0.00094351545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Ir_1233.yaml_relaxed.cif,-0.3805912,llama2_70B_0.7_0.7_Ho3Ir_1233.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2NbCuO6_957.yaml_relaxed.cif,-0.0006482713,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2NbCuO6_957.yaml_relaxed.cif,-1.8259429,llama2_70B_0.7_0.7_K2NbCuO6_957.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_KPO4_926.yaml_relaxed.cif,0.99930656,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KPO4_926.yaml_relaxed.cif,-1.8659452,llama2_70B_0.7_0.7_KPO4_926.yaml,2.0833333333333335,0.9537935951882996
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2GaO3_765.yaml_relaxed.cif,0.9990165,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2GaO3_765.yaml_relaxed.cif,-2.4242618,llama2_70B_0.7_0.7_Mg2GaO3_765.yaml,3.5,1.3844373104863459
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2SnRu_111.yaml_relaxed.cif,0.00033186004,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2SnRu_111.yaml_relaxed.cif,-0.08005995,llama2_70B_0.7_0.7_Mg2SnRu_111.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2CuSn_1058.yaml_relaxed.cif,-8.071214e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2CuSn_1058.yaml_relaxed.cif,-0.49225268,llama2_70B_0.7_0.7_Ho2CuSn_1058.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3MnO4_303.yaml_relaxed.cif,0.00031993166,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3MnO4_303.yaml_relaxed.cif,-3.0034037,llama2_70B_0.7_0.7_Ho3MnO4_303.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cd3Hg_775.yaml_relaxed.cif,-0.001545921,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd3Hg_775.yaml_relaxed.cif,-0.063515946,llama2_70B_0.7_0.7_Cd3Hg_775.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3Sn_523.yaml_relaxed.cif,-0.0013156384,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3Sn_523.yaml_relaxed.cif,-0.19391358,llama2_70B_0.7_0.7_Ba3Sn_523.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_KCdO3_992.yaml_relaxed.cif,0.9985304,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KCdO3_992.yaml_relaxed.cif,-1.1126623,llama2_70B_0.7_0.7_KCdO3_992.yaml,2.5,1.2041594578792296
LLaMA2-70B,llama2_70B_0.7_0.7_LaMnO3_338.yaml_relaxed.cif,-0.0029658414,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LaMnO3_338.yaml_relaxed.cif,-2.9343007,llama2_70B_0.7_0.7_LaMnO3_338.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Li2NiF6_715.yaml_relaxed.cif,1.0001527,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2NiF6_715.yaml_relaxed.cif,-2.2037308,llama2_70B_0.7_0.7_Li2NiF6_715.yaml,2.6666666666666665,1.2472191289246473
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CuSn_491.yaml_relaxed.cif,-0.00018382818,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CuSn_491.yaml_relaxed.cif,-0.065386534,llama2_70B_0.7_0.7_Mg2CuSn_491.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cd2PdPt_9.yaml_relaxed.cif,-0.0007741824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd2PdPt_9.yaml_relaxed.cif,-0.3617367,llama2_70B_0.7_0.7_Cd2PdPt_9.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2AlPd_184.yaml_relaxed.cif,0.0002666153,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2AlPd_184.yaml_relaxed.cif,-0.6113838,llama2_70B_0.7_0.7_Ho2AlPd_184.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3Ir_336.yaml_relaxed.cif,-0.00090480596,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3Ir_336.yaml_relaxed.cif,0.9183618,llama2_70B_0.7_0.7_K3Ir_336.yaml,12.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_LiPO2_291.yaml_relaxed.cif,0.99674535,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiPO2_291.yaml_relaxed.cif,-2.4527023,llama2_70B_0.7_0.7_LiPO2_291.yaml,2.0,1.224744871391589
LLaMA2-70B,llama2_70B_0.7_0.7_K2YHgO6_6.yaml_relaxed.cif,-0.0019267462,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2YHgO6_6.yaml_relaxed.cif,-1.5160297,llama2_70B_0.7_0.7_K2YHgO6_6.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2NiO_832.yaml_relaxed.cif,0.0150594525,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2NiO_832.yaml_relaxed.cif,-1.3861532,llama2_70B_0.7_0.7_Mg2NiO_832.yaml,3.0,2.1213203435596424
LLaMA2-70B,llama2_70B_0.7_0.7_Mg4Ni_916.yaml_relaxed.cif,0.0004867725,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg4Ni_916.yaml_relaxed.cif,-0.015485555,llama2_70B_0.7_0.7_Mg4Ni_916.yaml,4.8,4.069397989875161
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2TiO4_1131.yaml_relaxed.cif,0.99895394,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2TiO4_1131.yaml_relaxed.cif,-3.3478413,llama2_70B_0.7_0.7_Ba2TiO4_1131.yaml,3.7142857142857144,3.4934340744678525
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3Pt_1249.yaml_relaxed.cif,-0.0013286322,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3Pt_1249.yaml_relaxed.cif,-0.50738883,llama2_70B_0.7_0.7_Ba3Pt_1249.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_0.7_Ce3Pt_770.yaml_relaxed.cif,-0.000804767,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce3Pt_770.yaml_relaxed.cif,-0.49383655,llama2_70B_0.7_0.7_Ce3Pt_770.yaml,3.5,0.5
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2PtClO6_758.yaml_relaxed.cif,0.9981924,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2PtClO6_758.yaml_relaxed.cif,-1.2013191,llama2_70B_0.7_0.7_Cs2PtClO6_758.yaml,2.6,2.1071307505705477
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2AlPd_1128.yaml_relaxed.cif,-0.0008973405,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2AlPd_1128.yaml_relaxed.cif,-0.09749239,llama2_70B_0.7_0.7_Mn2AlPd_1128.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_MgPdO2_877.yaml_relaxed.cif,-0.0007255301,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgPdO2_877.yaml_relaxed.cif,-1.2804769,llama2_70B_0.7_0.7_MgPdO2_877.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2TiSbO6_1083.yaml_relaxed.cif,0.0004079193,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2TiSbO6_1083.yaml_relaxed.cif,-2.5393608,llama2_70B_0.7_0.7_Mg2TiSbO6_1083.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_Hf3Ta_1236.yaml_relaxed.cif,0.00010094419,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Hf3Ta_1236.yaml_relaxed.cif,-0.0077893734,llama2_70B_0.7_0.7_Hf3Ta_1236.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3Pd_835.yaml_relaxed.cif,0.00012433901,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3Pd_835.yaml_relaxed.cif,0.0075062215,llama2_70B_0.7_0.7_Gd3Pd_835.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3CuF6_532.yaml_relaxed.cif,0.99611735,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3CuF6_532.yaml_relaxed.cif,-2.6160877,llama2_70B_0.7_0.7_K3CuF6_532.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_CsS4_1199.yaml_relaxed.cif,1.000058,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsS4_1199.yaml_relaxed.cif,-0.78063786,llama2_70B_0.7_0.7_CsS4_1199.yaml,4.0,5.019960159204453
LLaMA2-70B,llama2_70B_0.7_0.7_MgIr_628.yaml_relaxed.cif,0.0007432848,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgIr_628.yaml_relaxed.cif,-0.31503254,llama2_70B_0.7_0.7_MgIr_628.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CsPt_392.yaml_relaxed.cif,-0.0003687963,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsPt_392.yaml_relaxed.cif,0.22079673,llama2_70B_0.7_0.7_CsPt_392.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3AlF6_533.yaml_relaxed.cif,0.9450592,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3AlF6_533.yaml_relaxed.cif,-3.1412375,llama2_70B_0.7_0.7_Mg3AlF6_533.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3MnO6_1224.yaml_relaxed.cif,0.00054853037,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3MnO6_1224.yaml_relaxed.cif,-2.4500995,llama2_70B_0.7_0.7_Ba3MnO6_1224.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_K2YWO6_828.yaml_relaxed.cif,0.0014661402,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2YWO6_828.yaml_relaxed.cif,-2.660668,llama2_70B_0.7_0.7_K2YWO6_828.yaml,4.2,4.354308211415448
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LLaMA2-70B,llama2_70B_0.7_0.7_Dy2AlZn_673.yaml_relaxed.cif,-0.0008496493,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2AlZn_673.yaml_relaxed.cif,-0.357238,llama2_70B_0.7_0.7_Dy2AlZn_673.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_GdO_575.yaml_relaxed.cif,0.0010921843,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_GdO_575.yaml_relaxed.cif,-3.3633163,llama2_70B_0.7_0.7_GdO_575.yaml,3.5,0.5
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3MnO8_241.yaml_relaxed.cif,0.9994626,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3MnO8_241.yaml_relaxed.cif,-1.7475697,llama2_70B_0.7_0.7_Mg3MnO8_241.yaml,2.6666666666666665,1.8408935028645437
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LLaMA2-70B,llama2_70B_0.7_0.7_K3GaF6_753.yaml_relaxed.cif,1.0016946,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3GaF6_753.yaml_relaxed.cif,-3.0955508,llama2_70B_0.7_0.7_K3GaF6_753.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_KPdO3_994.yaml_relaxed.cif,-0.0012154058,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KPdO3_994.yaml_relaxed.cif,-0.8922421,llama2_70B_0.7_0.7_KPdO3_994.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Mg2MnO4_13.yaml_relaxed.cif,0.99954677,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2MnO4_13.yaml_relaxed.cif,-2.5711348,llama2_70B_0.7_0.7_Mg2MnO4_13.yaml,5.142857142857143,0.832993127835043
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LLaMA2-70B,llama2_70B_0.7_0.7_LiCuS3_933.yaml_relaxed.cif,0.0013688505,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiCuS3_933.yaml_relaxed.cif,-0.6852113,llama2_70B_0.7_0.7_LiCuS3_933.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_K2(CuO)3_950.yaml_relaxed.cif,-0.0007799119,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2(CuO)3_950.yaml_relaxed.cif,-0.9840263,llama2_70B_0.7_0.7_K2(CuO)3_950.yaml,3.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cu3Sn2_185.yaml_relaxed.cif,0.00032373518,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cu3Sn2_185.yaml_relaxed.cif,0.07421331,llama2_70B_0.7_0.7_Cu3Sn2_185.yaml,5.0,1.2649110640673518
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3TiF6_861.yaml_relaxed.cif,1.0001159,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3TiF6_861.yaml_relaxed.cif,-3.1548724,llama2_70B_0.7_0.7_Mg3TiF6_861.yaml,2.8,1.3266499161421599
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2MnSn_346.yaml_relaxed.cif,-0.00021895021,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2MnSn_346.yaml_relaxed.cif,-0.10972397,llama2_70B_0.7_0.7_Gd2MnSn_346.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3AuF_516.yaml_relaxed.cif,0.9958569,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3AuF_516.yaml_relaxed.cif,-1.3385649,llama2_70B_0.7_0.7_K3AuF_516.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3NiO6_1105.yaml_relaxed.cif,1.0027581,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3NiO6_1105.yaml_relaxed.cif,-1.7462026,llama2_70B_0.7_0.7_Mg3NiO6_1105.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_K3PtF6_466.yaml_relaxed.cif,0.99919665,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3PtF6_466.yaml_relaxed.cif,-2.5714111,llama2_70B_0.7_0.7_K3PtF6_466.yaml,2.4,1.8
LLaMA2-70B,llama2_70B_0.7_0.7_GdMnO2_1180.yaml_relaxed.cif,0.004286334,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_GdMnO2_1180.yaml_relaxed.cif,-3.0552316,llama2_70B_0.7_0.7_GdMnO2_1180.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_La2MnCuO6_1025.yaml_relaxed.cif,-0.0024064183,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_La2MnCuO6_1025.yaml_relaxed.cif,-2.722223,llama2_70B_0.7_0.7_La2MnCuO6_1025.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Hf3Al_422.yaml_relaxed.cif,-0.0012218505,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Hf3Al_422.yaml_relaxed.cif,-0.2563614,llama2_70B_0.7_0.7_Hf3Al_422.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_BaN2_929.yaml_relaxed.cif,0.0014977232,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaN2_929.yaml_relaxed.cif,-0.87205946,llama2_70B_0.7_0.7_BaN2_929.yaml,3.3333333333333335,3.299831645537221
LLaMA2-70B,llama2_70B_0.7_0.7_Cd2SnAu_373.yaml_relaxed.cif,-0.001127813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd2SnAu_373.yaml_relaxed.cif,-0.07475171,llama2_70B_0.7_0.7_Cd2SnAu_373.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_0.7_AlV3O4_121.yaml_relaxed.cif,-0.0040514395,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_AlV3O4_121.yaml_relaxed.cif,-2.1121407,llama2_70B_0.7_0.7_AlV3O4_121.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnRh_894.yaml_relaxed.cif,-0.001403816,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnRh_894.yaml_relaxed.cif,0.20212993,llama2_70B_0.7_0.7_Li2MnRh_894.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_K2PdRh_680.yaml_relaxed.cif,-0.0017342605,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2PdRh_680.yaml_relaxed.cif,0.6110027,llama2_70B_0.7_0.7_K2PdRh_680.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2RuPt_942.yaml_relaxed.cif,-0.0009454824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2RuPt_942.yaml_relaxed.cif,-0.7723539,llama2_70B_0.7_0.7_Gd2RuPt_942.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2ZnNi_1051.yaml_relaxed.cif,-9.264797e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2ZnNi_1051.yaml_relaxed.cif,-0.15795629,llama2_70B_0.7_0.7_Mg2ZnNi_1051.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CuPt_30.yaml_relaxed.cif,-0.00037920102,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CuPt_30.yaml_relaxed.cif,-0.59318525,llama2_70B_0.7_0.7_Mg2CuPt_30.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2SnPd_1104.yaml_relaxed.cif,0.0003327094,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2SnPd_1104.yaml_relaxed.cif,0.1436637,llama2_70B_0.7_0.7_K2SnPd_1104.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Dy3CuC_987.yaml_relaxed.cif,0.0027638078,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy3CuC_987.yaml_relaxed.cif,-0.24180138,llama2_70B_0.7_0.7_Dy3CuC_987.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnNiO6_386.yaml_relaxed.cif,-0.0008527264,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnNiO6_386.yaml_relaxed.cif,-1.3562123,llama2_70B_0.7_0.7_Li2MnNiO6_386.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2PdO4_576.yaml_relaxed.cif,1.0002139,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2PdO4_576.yaml_relaxed.cif,-1.8789437,llama2_70B_0.7_0.7_Mg2PdO4_576.yaml,3.5714285714285716,1.2371791482634837
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2SnRh_801.yaml_relaxed.cif,0.0003419593,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2SnRh_801.yaml_relaxed.cif,-0.32210276,llama2_70B_0.7_0.7_Mg2SnRh_801.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3PO6_102.yaml_relaxed.cif,1.0013245,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3PO6_102.yaml_relaxed.cif,-2.8555834,llama2_70B_0.7_0.7_Mg3PO6_102.yaml,2.5,1.284523257866513
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2Pt3_685.yaml_relaxed.cif,-0.0013572387,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2Pt3_685.yaml_relaxed.cif,-1.2084161,llama2_70B_0.7_0.7_Dy2Pt3_685.yaml,6.8,0.7483314773547882
LLaMA2-70B,llama2_70B_0.7_0.7_LiMnSn2_930.yaml_relaxed.cif,0.0015709139,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMnSn2_930.yaml_relaxed.cif,-0.15270615,llama2_70B_0.7_0.7_LiMnSn2_930.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li3MnO6_804.yaml_relaxed.cif,0.99844575,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li3MnO6_804.yaml_relaxed.cif,-1.4933313,llama2_70B_0.7_0.7_Li3MnO6_804.yaml,2.2,1.469693845669907
LLaMA2-70B,llama2_70B_0.7_0.7_HoFeO2_1188.yaml_relaxed.cif,0.00094668195,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoFeO2_1188.yaml_relaxed.cif,-2.662719,llama2_70B_0.7_0.7_HoFeO2_1188.yaml,3.125,1.5360257159305635
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2AlO2_1220.yaml_relaxed.cif,-0.0008739792,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2AlO2_1220.yaml_relaxed.cif,-2.664081,llama2_70B_0.7_0.7_Ho2AlO2_1220.yaml,5.6,3.2
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Mn2O8_1146.yaml_relaxed.cif,0.99930775,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Mn2O8_1146.yaml_relaxed.cif,-3.0964134,llama2_70B_0.7_0.7_Ho3Mn2O8_1146.yaml,2.6153846153846154,1.4432048491764398
LLaMA2-70B,llama2_70B_0.7_0.7_Cu2SnSb_731.yaml_relaxed.cif,8.196756e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cu2SnSb_731.yaml_relaxed.cif,-0.030942589,llama2_70B_0.7_0.7_Cu2SnSb_731.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ce2AlNi2_140.yaml_relaxed.cif,-0.00087017566,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce2AlNi2_140.yaml_relaxed.cif,-0.4174111,llama2_70B_0.7_0.7_Ce2AlNi2_140.yaml,2.8,0.7483314773547882
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2Fe5_727.yaml_relaxed.cif,-0.0015929453,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2Fe5_727.yaml_relaxed.cif,0.010220408,llama2_70B_0.7_0.7_Dy2Fe5_727.yaml,6.285714285714286,2.4907993963089563
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Tl_704.yaml_relaxed.cif,4.277751e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Tl_704.yaml_relaxed.cif,-0.16956986,llama2_70B_0.7_0.7_Ho3Tl_704.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2TlPd_737.yaml_relaxed.cif,9.3411654e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2TlPd_737.yaml_relaxed.cif,-0.30679357,llama2_70B_0.7_0.7_Mg2TlPd_737.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2TiWO6_350.yaml_relaxed.cif,0.9785613,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2TiWO6_350.yaml_relaxed.cif,-2.494164,llama2_70B_0.7_0.7_K2TiWO6_350.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K2CdPb_75.yaml_relaxed.cif,-0.0014803708,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2CdPb_75.yaml_relaxed.cif,-0.11517112,llama2_70B_0.7_0.7_K2CdPb_75.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2AlRu_1114.yaml_relaxed.cif,-0.0016465932,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2AlRu_1114.yaml_relaxed.cif,-0.21282089,llama2_70B_0.7_0.7_Mn2AlRu_1114.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3Ni_112.yaml_relaxed.cif,5.7730824e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3Ni_112.yaml_relaxed.cif,-0.075731054,llama2_70B_0.7_0.7_Mg3Ni_112.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2AgSbF6_903.yaml_relaxed.cif,1.0013689,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2AgSbF6_903.yaml_relaxed.cif,-2.5785394,llama2_70B_0.7_0.7_Cs2AgSbF6_903.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2SnHg_996.yaml_relaxed.cif,4.8726797e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2SnHg_996.yaml_relaxed.cif,-0.16116641,llama2_70B_0.7_0.7_Mg2SnHg_996.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3MnO_792.yaml_relaxed.cif,-0.0019909143,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3MnO_792.yaml_relaxed.cif,-1.0998733,llama2_70B_0.7_0.7_Gd3MnO_792.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K2SnRh_931.yaml_relaxed.cif,0.0008156672,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2SnRh_931.yaml_relaxed.cif,0.5765097,llama2_70B_0.7_0.7_K2SnRh_931.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2O3_254.yaml_relaxed.cif,-0.0019206665,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2O3_254.yaml_relaxed.cif,-1.2061219,llama2_70B_0.7_0.7_K2O3_254.yaml,3.2,1.8330302779823362
LLaMA2-70B,llama2_70B_0.7_0.7_HoMnO3_222.yaml_relaxed.cif,-0.002089657,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoMnO3_222.yaml_relaxed.cif,-2.7381358,llama2_70B_0.7_0.7_HoMnO3_222.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K2CuPd_922.yaml_relaxed.cif,-0.0015507787,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2CuPd_922.yaml_relaxed.cif,0.5011188,llama2_70B_0.7_0.7_K2CuPd_922.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3CdF6_164.yaml_relaxed.cif,0.9949887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3CdF6_164.yaml_relaxed.cif,-3.2612944,llama2_70B_0.7_0.7_Mg3CdF6_164.yaml,2.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_MgPdO3_888.yaml_relaxed.cif,-0.0004934706,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgPdO3_888.yaml_relaxed.cif,-1.4278158,llama2_70B_0.7_0.7_MgPdO3_888.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_Cd2SnHg_349.yaml_relaxed.cif,-0.0014032647,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd2SnHg_349.yaml_relaxed.cif,0.018416494,llama2_70B_0.7_0.7_Cd2SnHg_349.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Hf3TaN_1134.yaml_relaxed.cif,-0.0005706921,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Hf3TaN_1134.yaml_relaxed.cif,-0.83036065,llama2_70B_0.7_0.7_Hf3TaN_1134.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K2NaCdF6_512.yaml_relaxed.cif,0.008821435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2NaCdF6_512.yaml_relaxed.cif,-2.6815145,llama2_70B_0.7_0.7_K2NaCdF6_512.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_MgCuS3_1198.yaml_relaxed.cif,0.0006643608,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgCuS3_1198.yaml_relaxed.cif,-0.6679276,llama2_70B_0.7_0.7_MgCuS3_1198.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2PtCl_377.yaml_relaxed.cif,0.0021485463,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2PtCl_377.yaml_relaxed.cif,-1.2015281,llama2_70B_0.7_0.7_Cs2PtCl_377.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2TlCuF6_722.yaml_relaxed.cif,0.9980303,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2TlCuF6_722.yaml_relaxed.cif,-2.414011,llama2_70B_0.7_0.7_Li2TlCuF6_722.yaml,3.0,1.1832159566199232
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2CuSbO6_345.yaml_relaxed.cif,-0.00010732934,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2CuSbO6_345.yaml_relaxed.cif,-2.2358348,llama2_70B_0.7_0.7_Ba2CuSbO6_345.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CdPt_308.yaml_relaxed.cif,-0.0009250194,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CdPt_308.yaml_relaxed.cif,-0.5319159,llama2_70B_0.7_0.7_Mg2CdPt_308.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3Au_110.yaml_relaxed.cif,0.000308536,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3Au_110.yaml_relaxed.cif,-0.0359748,llama2_70B_0.7_0.7_Gd3Au_110.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2NiCl6_885.yaml_relaxed.cif,0.9996438,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2NiCl6_885.yaml_relaxed.cif,-1.5790008,llama2_70B_0.7_0.7_Cs2NiCl6_885.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2Mn3O5_237.yaml_relaxed.cif,0.99865925,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2Mn3O5_237.yaml_relaxed.cif,-2.2663064,llama2_70B_0.7_0.7_Ba2Mn3O5_237.yaml,3.0,0.8944271909999159
LLaMA2-70B,llama2_70B_0.7_0.7_KTiO3_59.yaml_relaxed.cif,0.0020030402,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KTiO3_59.yaml_relaxed.cif,-2.6053932,llama2_70B_0.7_0.7_KTiO3_59.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2NiSn_620.yaml_relaxed.cif,-0.00045875087,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2NiSn_620.yaml_relaxed.cif,-0.1201203,llama2_70B_0.7_0.7_Mg2NiSn_620.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Mg3NbF6_1031.yaml_relaxed.cif,0.0017037839,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3NbF6_1031.yaml_relaxed.cif,-2.802002,llama2_70B_0.7_0.7_Mg3NbF6_1031.yaml,3.3,1.2688577540449522
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2AlNi_1237.yaml_relaxed.cif,-0.00054537505,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2AlNi_1237.yaml_relaxed.cif,-0.40653425,llama2_70B_0.7_0.7_Gd2AlNi_1237.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3PtF6_51.yaml_relaxed.cif,1.0023481,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3PtF6_51.yaml_relaxed.cif,-3.076093,llama2_70B_0.7_0.7_Mg3PtF6_51.yaml,2.8,1.077032961426901
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3CuO_450.yaml_relaxed.cif,-0.001799833,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3CuO_450.yaml_relaxed.cif,-0.52749795,llama2_70B_0.7_0.7_Cs3CuO_450.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2SnPt_245.yaml_relaxed.cif,-0.00043334067,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2SnPt_245.yaml_relaxed.cif,-0.4839607,llama2_70B_0.7_0.7_Mg2SnPt_245.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CdAu_109.yaml_relaxed.cif,-0.0011304878,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CdAu_109.yaml_relaxed.cif,-0.39260888,llama2_70B_0.7_0.7_Mg2CdAu_109.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2TlAu_949.yaml_relaxed.cif,-0.00060094893,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2TlAu_949.yaml_relaxed.cif,-0.58206826,llama2_70B_0.7_0.7_Ho2TlAu_949.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2IrRh_139.yaml_relaxed.cif,0.0006795153,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2IrRh_139.yaml_relaxed.cif,-0.44838816,llama2_70B_0.7_0.7_Mg2IrRh_139.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2TlSn_725.yaml_relaxed.cif,-0.00037969276,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2TlSn_725.yaml_relaxed.cif,-0.5630566,llama2_70B_0.7_0.7_Ba2TlSn_725.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cd2PtAu_179.yaml_relaxed.cif,-0.00015453249,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd2PtAu_179.yaml_relaxed.cif,-0.27639437,llama2_70B_0.7_0.7_Cd2PtAu_179.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2SnRh_1175.yaml_relaxed.cif,0.00036226213,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2SnRh_1175.yaml_relaxed.cif,-0.4319389,llama2_70B_0.7_0.7_Li2SnRh_1175.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2MnNO6_1206.yaml_relaxed.cif,0.6713406,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2MnNO6_1206.yaml_relaxed.cif,-0.49802825,llama2_70B_0.7_0.7_K2MnNO6_1206.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_K2MnSbO6_208.yaml_relaxed.cif,0.0006184839,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2MnSbO6_208.yaml_relaxed.cif,-1.7137777,llama2_70B_0.7_0.7_K2MnSbO6_208.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_CsCuF3_912.yaml_relaxed.cif,-0.000937745,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsCuF3_912.yaml_relaxed.cif,-2.3386827,llama2_70B_0.7_0.7_CsCuF3_912.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K2HgPt_1090.yaml_relaxed.cif,-0.0014977679,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2HgPt_1090.yaml_relaxed.cif,-0.092765145,llama2_70B_0.7_0.7_K2HgPt_1090.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2SnAu_924.yaml_relaxed.cif,0.0002998039,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2SnAu_924.yaml_relaxed.cif,-0.29262578,llama2_70B_0.7_0.7_K2SnAu_924.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li3Ti_84.yaml_relaxed.cif,-0.000548359,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li3Ti_84.yaml_relaxed.cif,0.42243072,llama2_70B_0.7_0.7_Li3Ti_84.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2ZnPt_123.yaml_relaxed.cif,-0.00051549077,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2ZnPt_123.yaml_relaxed.cif,-0.5671196,llama2_70B_0.7_0.7_Mg2ZnPt_123.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs(PdSe)2_546.yaml_relaxed.cif,0.0002728887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs(PdSe)2_546.yaml_relaxed.cif,-0.7128717,llama2_70B_0.7_0.7_Cs(PdSe)2_546.yaml,6.4,4.800000000000001
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CdPt_337.yaml_relaxed.cif,-0.0026507787,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2CdPt_337.yaml_relaxed.cif,0.029006734,llama2_70B_0.7_0.7_Mn2CdPt_337.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_BaCuO3_852.yaml_relaxed.cif,-0.0026500523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaCuO3_852.yaml_relaxed.cif,-1.6645426,llama2_70B_0.7_0.7_BaCuO3_852.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_GdCu_44.yaml_relaxed.cif,-6.4730644e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_GdCu_44.yaml_relaxed.cif,-0.13039376,llama2_70B_0.7_0.7_GdCu_44.yaml,3.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2Al_608.yaml_relaxed.cif,-0.00012933835,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2Al_608.yaml_relaxed.cif,0.0026183426,llama2_70B_0.7_0.7_Mg2Al_608.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_0.7_KHg_45.yaml_relaxed.cif,-0.0012808666,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KHg_45.yaml_relaxed.cif,-0.24556422,llama2_70B_0.7_0.7_KHg_45.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3Cu_513.yaml_relaxed.cif,0.00012994558,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3Cu_513.yaml_relaxed.cif,0.42131302,llama2_70B_0.7_0.7_Gd3Cu_513.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2TlCl6_320.yaml_relaxed.cif,0.28384006,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2TlCl6_320.yaml_relaxed.cif,-1.7367415,llama2_70B_0.7_0.7_Cs2TlCl6_320.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_0.7_0.7_K2TlBrCl6_899.yaml_relaxed.cif,1.0018591,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2TlBrCl6_899.yaml_relaxed.cif,-1.3719099,llama2_70B_0.7_0.7_K2TlBrCl6_899.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_CdS_538.yaml_relaxed.cif,0.9986248,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CdS_538.yaml_relaxed.cif,-0.8313141,llama2_70B_0.7_0.7_CdS_538.yaml,5.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2TlO_1008.yaml_relaxed.cif,0.0016484223,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2TlO_1008.yaml_relaxed.cif,-1.4093454,llama2_70B_0.7_0.7_Li2TlO_1008.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2MnGa_387.yaml_relaxed.cif,-0.0015834942,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2MnGa_387.yaml_relaxed.cif,-0.1522116,llama2_70B_0.7_0.7_Dy2MnGa_387.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2PtRh_213.yaml_relaxed.cif,-0.001377739,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2PtRh_213.yaml_relaxed.cif,-0.9909663,llama2_70B_0.7_0.7_Gd2PtRh_213.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_DyCd_352.yaml_relaxed.cif,-0.0009209998,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DyCd_352.yaml_relaxed.cif,-0.31999135,llama2_70B_0.7_0.7_DyCd_352.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3TaO4_857.yaml_relaxed.cif,-0.00033912808,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3TaO4_857.yaml_relaxed.cif,-2.137385,llama2_70B_0.7_0.7_Ba3TaO4_857.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3Tl_227.yaml_relaxed.cif,-0.0026986636,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3Tl_227.yaml_relaxed.cif,-0.043789,llama2_70B_0.7_0.7_Cs3Tl_227.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_La2ZnNi_251.yaml_relaxed.cif,-0.00035591424,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_La2ZnNi_251.yaml_relaxed.cif,-0.2819032,llama2_70B_0.7_0.7_La2ZnNi_251.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3YO6_19.yaml_relaxed.cif,0.91080284,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3YO6_19.yaml_relaxed.cif,-1.3547882,llama2_70B_0.7_0.7_K3YO6_19.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_CsGaO3_82.yaml_relaxed.cif,0.9991981,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsGaO3_82.yaml_relaxed.cif,-1.7033768,llama2_70B_0.7_0.7_CsGaO3_82.yaml,3.0,2.3664319132398464
LLaMA2-70B,llama2_70B_0.7_0.7_K3ZrO6_384.yaml_relaxed.cif,1.0008215,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3ZrO6_384.yaml_relaxed.cif,-1.5044258,llama2_70B_0.7_0.7_K3ZrO6_384.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_MgAl2_175.yaml_relaxed.cif,-0.00012396276,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgAl2_175.yaml_relaxed.cif,0.0054790825,llama2_70B_0.7_0.7_MgAl2_175.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3CuO4_640.yaml_relaxed.cif,-0.002017483,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3CuO4_640.yaml_relaxed.cif,-2.0243373,llama2_70B_0.7_0.7_Ba3CuO4_640.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_LaCu_79.yaml_relaxed.cif,-0.0015413165,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LaCu_79.yaml_relaxed.cif,-0.15332311,llama2_70B_0.7_0.7_LaCu_79.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2ZrPtO6_367.yaml_relaxed.cif,0.99524665,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2ZrPtO6_367.yaml_relaxed.cif,-2.017164,llama2_70B_0.7_0.7_K2ZrPtO6_367.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_AlV3O6_171.yaml_relaxed.cif,0.67742205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_AlV3O6_171.yaml_relaxed.cif,-2.3093078,llama2_70B_0.7_0.7_AlV3O6_171.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_LiTiO3_945.yaml_relaxed.cif,0.0035200939,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiTiO3_945.yaml_relaxed.cif,-2.5517786,llama2_70B_0.7_0.7_LiTiO3_945.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K2YMnF6_1179.yaml_relaxed.cif,0.99955666,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2YMnF6_1179.yaml_relaxed.cif,-3.4834085,llama2_70B_0.7_0.7_K2YMnF6_1179.yaml,2.6,1.42828568570857
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2Al_896.yaml_relaxed.cif,-0.0014641583,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2Al_896.yaml_relaxed.cif,-0.038459226,llama2_70B_0.7_0.7_Mn2Al_896.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_0.7_Ce3Mg_531.yaml_relaxed.cif,0.00011058897,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce3Mg_531.yaml_relaxed.cif,0.13491148,llama2_70B_0.7_0.7_Ce3Mg_531.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CdSn_380.yaml_relaxed.cif,-0.0009473823,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CdSn_380.yaml_relaxed.cif,0.091197684,llama2_70B_0.7_0.7_CdSn_380.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_GdGa_671.yaml_relaxed.cif,-0.0005577281,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_GdGa_671.yaml_relaxed.cif,-0.6238775,llama2_70B_0.7_0.7_GdGa_671.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2NdSn_263.yaml_relaxed.cif,0.0007790029,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2NdSn_263.yaml_relaxed.cif,-0.28946733,llama2_70B_0.7_0.7_Ba2NdSn_263.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3Pt_797.yaml_relaxed.cif,-0.0014944524,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3Pt_797.yaml_relaxed.cif,0.11497101,llama2_70B_0.7_0.7_Cs3Pt_797.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_BaPO3_307.yaml_relaxed.cif,-0.0005796924,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaPO3_307.yaml_relaxed.cif,-1.1965965,llama2_70B_0.7_0.7_BaPO3_307.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3Ga_1226.yaml_relaxed.cif,-0.002036374,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3Ga_1226.yaml_relaxed.cif,0.022831127,llama2_70B_0.7_0.7_Cs3Ga_1226.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2IrRh_1042.yaml_relaxed.cif,-0.0016779006,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2IrRh_1042.yaml_relaxed.cif,1.1753263,llama2_70B_0.7_0.7_K2IrRh_1042.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg4Mn3O8_980.yaml_relaxed.cif,0.99785125,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg4Mn3O8_980.yaml_relaxed.cif,-2.5536537,llama2_70B_0.7_0.7_Mg4Mn3O8_980.yaml,4.0,1.0954451150103321
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3GaF6_557.yaml_relaxed.cif,1.0005504,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3GaF6_557.yaml_relaxed.cif,-3.2926192,llama2_70B_0.7_0.7_Mg3GaF6_557.yaml,3.4,1.3564659966250538
LLaMA2-70B,llama2_70B_0.7_0.7_K2SnAuO6_607.yaml_relaxed.cif,0.0006515682,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2SnAuO6_607.yaml_relaxed.cif,-1.3557025,llama2_70B_0.7_0.7_K2SnAuO6_607.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Tc_1163.yaml_relaxed.cif,0.00022099167,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Tc_1163.yaml_relaxed.cif,0.12253469,llama2_70B_0.7_0.7_Ho3Tc_1163.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_KMnS2_287.yaml_relaxed.cif,-0.0019411072,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KMnS2_287.yaml_relaxed.cif,-1.1367131,llama2_70B_0.7_0.7_KMnS2_287.yaml,4.0,2.449489742783178
LLaMA2-70B,llama2_70B_0.7_0.7_K3TaO6_124.yaml_relaxed.cif,0.99542415,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3TaO6_124.yaml_relaxed.cif,-1.8883902,llama2_70B_0.7_0.7_K3TaO6_124.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_0.7_Cd2Sn_130.yaml_relaxed.cif,-0.0023332164,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd2Sn_130.yaml_relaxed.cif,-0.006366849,llama2_70B_0.7_0.7_Cd2Sn_130.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3MnO4_572.yaml_relaxed.cif,-4.4535846e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3MnO4_572.yaml_relaxed.cif,-3.0321271,llama2_70B_0.7_0.7_Gd3MnO4_572.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2ZnIr_890.yaml_relaxed.cif,-0.0006011985,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2ZnIr_890.yaml_relaxed.cif,-0.30890867,llama2_70B_0.7_0.7_Mg2ZnIr_890.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs(NO)2_476.yaml_relaxed.cif,0.9985846,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs(NO)2_476.yaml_relaxed.cif,0.6128509,llama2_70B_0.7_0.7_Cs(NO)2_476.yaml,4.8,5.6
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2ZnGa_74.yaml_relaxed.cif,-0.0015219226,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2ZnGa_74.yaml_relaxed.cif,-0.10407418,llama2_70B_0.7_0.7_Mg2ZnGa_74.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2TlSn_1152.yaml_relaxed.cif,0.0012779795,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2TlSn_1152.yaml_relaxed.cif,-0.079486005,llama2_70B_0.7_0.7_K2TlSn_1152.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2MnCu_1005.yaml_relaxed.cif,-0.0016243532,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2MnCu_1005.yaml_relaxed.cif,-0.020396441,llama2_70B_0.7_0.7_Dy2MnCu_1005.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_LaFeO4_370.yaml_relaxed.cif,0.99873066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LaFeO4_370.yaml_relaxed.cif,-2.1583843,llama2_70B_0.7_0.7_LaFeO4_370.yaml,2.3333333333333335,1.7950549357115013
LLaMA2-70B,llama2_70B_0.7_0.7_K3NbO6_169.yaml_relaxed.cif,0.9964299,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3NbO6_169.yaml_relaxed.cif,-1.8716089,llama2_70B_0.7_0.7_K3NbO6_169.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_0.7_BaF_446.yaml_relaxed.cif,-0.001809068,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaF_446.yaml_relaxed.cif,-3.4061794,llama2_70B_0.7_0.7_BaF_446.yaml,3.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2NiRu_923.yaml_relaxed.cif,-0.00020558015,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2NiRu_923.yaml_relaxed.cif,-0.097370125,llama2_70B_0.7_0.7_Mg2NiRu_923.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li3Mn2O4_493.yaml_relaxed.cif,0.99698806,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li3Mn2O4_493.yaml_relaxed.cif,-2.0126846,llama2_70B_0.7_0.7_Li3Mn2O4_493.yaml,3.7777777777777777,0.41573970964154905
LLaMA2-70B,llama2_70B_0.7_0.7_MgNiO3_209.yaml_relaxed.cif,2.6866794e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgNiO3_209.yaml_relaxed.cif,-1.088444,llama2_70B_0.7_0.7_MgNiO3_209.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_DySn_844.yaml_relaxed.cif,-0.0003151782,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DySn_844.yaml_relaxed.cif,-0.751614,llama2_70B_0.7_0.7_DySn_844.yaml,6.5,0.5
LLaMA2-70B,llama2_70B_0.7_0.7_K4OF3_629.yaml_relaxed.cif,0.99718773,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K4OF3_629.yaml_relaxed.cif,-2.568786,llama2_70B_0.7_0.7_K4OF3_629.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CsAu_400.yaml_relaxed.cif,-0.0015355423,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsAu_400.yaml_relaxed.cif,-0.28754723,llama2_70B_0.7_0.7_CsAu_400.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2ZnSn_542.yaml_relaxed.cif,-0.0017929375,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2ZnSn_542.yaml_relaxed.cif,-0.094733484,llama2_70B_0.7_0.7_Mg2ZnSn_542.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2SnO3_805.yaml_relaxed.cif,0.9996803,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2SnO3_805.yaml_relaxed.cif,-2.366088,llama2_70B_0.7_0.7_Mg2SnO3_805.yaml,4.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2SnRh_289.yaml_relaxed.cif,-0.0005055368,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2SnRh_289.yaml_relaxed.cif,-0.66762304,llama2_70B_0.7_0.7_Gd2SnRh_289.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3Sn_901.yaml_relaxed.cif,0.788895,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3Sn_901.yaml_relaxed.cif,-0.06552357,llama2_70B_0.7_0.7_Cs3Sn_901.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Cd_240.yaml_relaxed.cif,-0.00064820796,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Cd_240.yaml_relaxed.cif,-0.13488857,llama2_70B_0.7_0.7_Ho3Cd_240.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3MnO6_603.yaml_relaxed.cif,1.0047033,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3MnO6_603.yaml_relaxed.cif,-1.2973562,llama2_70B_0.7_0.7_Cs3MnO6_603.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2NiSn_710.yaml_relaxed.cif,-7.218495e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2NiSn_710.yaml_relaxed.cif,-0.45507684,llama2_70B_0.7_0.7_Ho2NiSn_710.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CeMnO3_1086.yaml_relaxed.cif,-0.0031961799,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CeMnO3_1086.yaml_relaxed.cif,-2.7959502,llama2_70B_0.7_0.7_CeMnO3_1086.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2AlSn_32.yaml_relaxed.cif,-0.0009583086,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2AlSn_32.yaml_relaxed.cif,-0.09360967,llama2_70B_0.7_0.7_Mn2AlSn_32.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_DyO_95.yaml_relaxed.cif,-0.00058121607,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_DyO_95.yaml_relaxed.cif,-3.255903,llama2_70B_0.7_0.7_DyO_95.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K3SnF6_937.yaml_relaxed.cif,1.0016984,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3SnF6_937.yaml_relaxed.cif,-2.982082,llama2_70B_0.7_0.7_K3SnF6_937.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_BaSn_1074.yaml_relaxed.cif,0.000811629,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaSn_1074.yaml_relaxed.cif,-0.44466937,llama2_70B_0.7_0.7_BaSn_1074.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2NiPt_657.yaml_relaxed.cif,-0.0003236346,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2NiPt_657.yaml_relaxed.cif,-0.29544187,llama2_70B_0.7_0.7_Li2NiPt_657.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cu2PtRh_306.yaml_relaxed.cif,-0.0010940507,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cu2PtRh_306.yaml_relaxed.cif,-0.03581144,llama2_70B_0.7_0.7_Cu2PtRh_306.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_BaOF2_447.yaml_relaxed.cif,1.000677,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaOF2_447.yaml_relaxed.cif,-2.8988378,llama2_70B_0.7_0.7_BaOF2_447.yaml,3.375,1.79843682124227
LLaMA2-70B,llama2_70B_0.7_0.7_HoAl2_407.yaml_relaxed.cif,-8.456409e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoAl2_407.yaml_relaxed.cif,0.047999606,llama2_70B_0.7_0.7_HoAl2_407.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2ZnCd_759.yaml_relaxed.cif,-0.0010932796,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2ZnCd_759.yaml_relaxed.cif,-0.3203546,llama2_70B_0.7_0.7_Ho2ZnCd_759.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_HoPd2_351.yaml_relaxed.cif,-0.0002211295,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoPd2_351.yaml_relaxed.cif,-0.9439608,llama2_70B_0.7_0.7_HoPd2_351.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2MnSn_193.yaml_relaxed.cif,-0.00045232475,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2MnSn_193.yaml_relaxed.cif,-0.13408346,llama2_70B_0.7_0.7_Dy2MnSn_193.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_MgCu2_61.yaml_relaxed.cif,-0.00035376474,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgCu2_61.yaml_relaxed.cif,-0.12782674,llama2_70B_0.7_0.7_MgCu2_61.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2Pd_180.yaml_relaxed.cif,-0.00024285913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2Pd_180.yaml_relaxed.cif,-0.5194745,llama2_70B_0.7_0.7_Mg2Pd_180.yaml,5.333333333333333,1.8856180831641267
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LLaMA2-70B,llama2_70B_0.7_0.7_Cd3O_368.yaml_relaxed.cif,-0.0018486567,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd3O_368.yaml_relaxed.cif,-0.0012837797,llama2_70B_0.7_0.7_Cd3O_368.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3Tl_1013.yaml_relaxed.cif,-0.0027387813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3Tl_1013.yaml_relaxed.cif,-0.24958424,llama2_70B_0.7_0.7_Ba3Tl_1013.yaml,7.0,0.7071067811865476
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LLaMA2-70B,llama2_70B_0.7_0.7_K2CdAuO6_702.yaml_relaxed.cif,-0.0018998608,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2CdAuO6_702.yaml_relaxed.cif,-0.9243816,llama2_70B_0.7_0.7_K2CdAuO6_702.yaml,4.2,4.354308211415448
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LLaMA2-70B,llama2_70B_0.7_0.7_Li2CuSnO6_401.yaml_relaxed.cif,0.007690385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2CuSnO6_401.yaml_relaxed.cif,-1.4725635,llama2_70B_0.7_0.7_Li2CuSnO6_401.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_0.7_0.7_Ce2CuSn_27.yaml_relaxed.cif,-0.0006408803,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce2CuSn_27.yaml_relaxed.cif,-0.3815881,llama2_70B_0.7_0.7_Ce2CuSn_27.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3ZnF6_4.yaml_relaxed.cif,1.0017438,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3ZnF6_4.yaml_relaxed.cif,-3.2723749,llama2_70B_0.7_0.7_Mg3ZnF6_4.yaml,3.6,1.2806248474865698
LLaMA2-70B,llama2_70B_0.7_0.7_Hf3NiGe6_706.yaml_relaxed.cif,-0.0009358749,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Hf3NiGe6_706.yaml_relaxed.cif,-0.43907085,llama2_70B_0.7_0.7_Hf3NiGe6_706.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_0.7_Ce3Sn_588.yaml_relaxed.cif,-4.518777e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce3Sn_588.yaml_relaxed.cif,-0.3129704,llama2_70B_0.7_0.7_Ce3Sn_588.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_La2AlNiO6_197.yaml_relaxed.cif,-0.00064599887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_La2AlNiO6_197.yaml_relaxed.cif,-3.0687373,llama2_70B_0.7_0.7_La2AlNiO6_197.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_BaMnO2_843.yaml_relaxed.cif,0.99637413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_BaMnO2_843.yaml_relaxed.cif,-2.403349,llama2_70B_0.7_0.7_BaMnO2_843.yaml,3.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2MnOF4_521.yaml_relaxed.cif,0.997594,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2MnOF4_521.yaml_relaxed.cif,-1.9604056,llama2_70B_0.7_0.7_K2MnOF4_521.yaml,4.25,2.8613807855648994
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CdAu_738.yaml_relaxed.cif,-0.0021476597,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2CdAu_738.yaml_relaxed.cif,0.15361807,llama2_70B_0.7_0.7_Mn2CdAu_738.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_MgPd_46.yaml_relaxed.cif,-9.6313655e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgPd_46.yaml_relaxed.cif,-0.57976025,llama2_70B_0.7_0.7_MgPd_46.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CsF4_1077.yaml_relaxed.cif,0.08951317,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsF4_1077.yaml_relaxed.cif,-1.6251355,llama2_70B_0.7_0.7_CsF4_1077.yaml,2.8,3.124099870362662
LLaMA2-70B,llama2_70B_0.7_0.7_K2HgSb_477.yaml_relaxed.cif,0.9975318,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2HgSb_477.yaml_relaxed.cif,-0.3512635,llama2_70B_0.7_0.7_K2HgSb_477.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3Ir_275.yaml_relaxed.cif,0.0007086918,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3Ir_275.yaml_relaxed.cif,-0.27471322,llama2_70B_0.7_0.7_Mg3Ir_275.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2BiPb_502.yaml_relaxed.cif,-0.0004944317,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2BiPb_502.yaml_relaxed.cif,-0.84224856,llama2_70B_0.7_0.7_Ba2BiPb_502.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_MgMnO3_145.yaml_relaxed.cif,0.9959066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgMnO3_145.yaml_relaxed.cif,-2.3082936,llama2_70B_0.7_0.7_MgMnO3_145.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_0.7_Cs2SN2_1238.yaml_relaxed.cif,1.0005679,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs2SN2_1238.yaml_relaxed.cif,-0.25422037,llama2_70B_0.7_0.7_Cs2SN2_1238.yaml,2.4,1.3564659966250538
LLaMA2-70B,llama2_70B_0.7_0.7_Ce2ZnCd_1050.yaml_relaxed.cif,-0.0005903207,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce2ZnCd_1050.yaml_relaxed.cif,-0.14224628,llama2_70B_0.7_0.7_Ce2ZnCd_1050.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2Ni5_1144.yaml_relaxed.cif,-0.0002652444,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2Ni5_1144.yaml_relaxed.cif,-0.3952465,llama2_70B_0.7_0.7_Ho2Ni5_1144.yaml,7.0,2.699206232527312
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LLaMA2-70B,llama2_70B_0.7_0.7_LiMn3O6_653.yaml_relaxed.cif,0.003915079,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiMn3O6_653.yaml_relaxed.cif,-1.9643823,llama2_70B_0.7_0.7_LiMn3O6_653.yaml,4.0,1.1832159566199232
LLaMA2-70B,llama2_70B_0.7_0.7_CsH3_712.yaml_relaxed.cif,-0.0021150857,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsH3_712.yaml_relaxed.cif,0.2811708,llama2_70B_0.7_0.7_CsH3_712.yaml,4.0,2.449489742783178
LLaMA2-70B,llama2_70B_0.7_0.7_Cu2SeBr_794.yaml_relaxed.cif,-0.00091090053,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cu2SeBr_794.yaml_relaxed.cif,-0.08869057,llama2_70B_0.7_0.7_Cu2SeBr_794.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnCo_290.yaml_relaxed.cif,-1.7445534e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnCo_290.yaml_relaxed.cif,0.46628103,llama2_70B_0.7_0.7_Li2MnCo_290.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2CuPt_1210.yaml_relaxed.cif,-0.00067424774,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2CuPt_1210.yaml_relaxed.cif,-0.7880337,llama2_70B_0.7_0.7_Ho2CuPt_1210.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3Cd_613.yaml_relaxed.cif,-0.0026568323,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3Cd_613.yaml_relaxed.cif,-0.14215535,llama2_70B_0.7_0.7_Ba3Cd_613.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_HoNi_690.yaml_relaxed.cif,-0.00069858506,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoNi_690.yaml_relaxed.cif,-0.3947205,llama2_70B_0.7_0.7_HoNi_690.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CuRh_426.yaml_relaxed.cif,-6.0528517e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CuRh_426.yaml_relaxed.cif,-0.37884462,llama2_70B_0.7_0.7_Mg2CuRh_426.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CePdO2_1122.yaml_relaxed.cif,0.000985913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CePdO2_1122.yaml_relaxed.cif,-2.573935,llama2_70B_0.7_0.7_CePdO2_1122.yaml,3.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_0.7_Ho2Ga3_1085.yaml_relaxed.cif,-0.00068435445,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho2Ga3_1085.yaml_relaxed.cif,-0.6528553,llama2_70B_0.7_0.7_Ho2Ga3_1085.yaml,4.0,1.2649110640673518
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2AlPt_563.yaml_relaxed.cif,-0.00065258145,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2AlPt_563.yaml_relaxed.cif,-0.79903615,llama2_70B_0.7_0.7_Gd2AlPt_563.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Cs3Au_904.yaml_relaxed.cif,-0.0022792555,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3Au_904.yaml_relaxed.cif,-0.21261133,llama2_70B_0.7_0.7_Cs3Au_904.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2TiVO6_1045.yaml_relaxed.cif,-0.0011990815,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2TiVO6_1045.yaml_relaxed.cif,-2.6621623,llama2_70B_0.7_0.7_Mg2TiVO6_1045.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CoPt_264.yaml_relaxed.cif,-0.0028418265,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2CoPt_264.yaml_relaxed.cif,-0.12722114,llama2_70B_0.7_0.7_Mn2CoPt_264.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_MgPtO3_1044.yaml_relaxed.cif,-0.0021424852,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgPtO3_1044.yaml_relaxed.cif,-0.95990324,llama2_70B_0.7_0.7_MgPtO3_1044.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ho3Cu_103.yaml_relaxed.cif,-0.00024548918,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ho3Cu_103.yaml_relaxed.cif,0.13011578,llama2_70B_0.7_0.7_Ho3Cu_103.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_HoSn_391.yaml_relaxed.cif,0.00079151243,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoSn_391.yaml_relaxed.cif,-0.6961949,llama2_70B_0.7_0.7_HoSn_391.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_K2CuPdF6_1181.yaml_relaxed.cif,-0.0010764226,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2CuPdF6_1181.yaml_relaxed.cif,-2.2554038,llama2_70B_0.7_0.7_K2CuPdF6_1181.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2CdGa_375.yaml_relaxed.cif,-0.00096790865,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2CdGa_375.yaml_relaxed.cif,-0.10131617,llama2_70B_0.7_0.7_Mg2CdGa_375.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs(CO)2_404.yaml_relaxed.cif,0.99813306,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs(CO)2_404.yaml_relaxed.cif,-0.48470396,llama2_70B_0.7_0.7_Cs(CO)2_404.yaml,2.0,1.0954451150103321
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2AlCu_592.yaml_relaxed.cif,-0.0006950572,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2AlCu_592.yaml_relaxed.cif,-0.00796774,llama2_70B_0.7_0.7_Mn2AlCu_592.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd2CuPt_101.yaml_relaxed.cif,-0.0010075942,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd2CuPt_101.yaml_relaxed.cif,-0.7124686,llama2_70B_0.7_0.7_Gd2CuPt_101.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg2NiPd_505.yaml_relaxed.cif,-1.6607344e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg2NiPd_505.yaml_relaxed.cif,-0.4418926,llama2_70B_0.7_0.7_Mg2NiPd_505.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_LiPdO3_939.yaml_relaxed.cif,-0.0029995479,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_LiPdO3_939.yaml_relaxed.cif,-0.8368108,llama2_70B_0.7_0.7_LiPdO3_939.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_MgPt_183.yaml_relaxed.cif,-0.0003879927,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_MgPt_183.yaml_relaxed.cif,-0.8417983,llama2_70B_0.7_0.7_MgPt_183.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CoB_963.yaml_relaxed.cif,-0.0011489615,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mn2CoB_963.yaml_relaxed.cif,-0.0027551353,llama2_70B_0.7_0.7_Mn2CoB_963.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Cs(CN)2_363.yaml_relaxed.cif,0.9983809,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs(CN)2_363.yaml_relaxed.cif,0.38585338,llama2_70B_0.7_0.7_Cs(CN)2_363.yaml,1.2,0.4000000000000001
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2MnNiO6_76.yaml_relaxed.cif,0.004892871,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2MnNiO6_76.yaml_relaxed.cif,-2.0733829,llama2_70B_0.7_0.7_Ba2MnNiO6_76.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Cd2SnPt_162.yaml_relaxed.cif,-0.0013530329,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cd2SnPt_162.yaml_relaxed.cif,-0.018857151,llama2_70B_0.7_0.7_Cd2SnPt_162.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li2MnCdF6_1087.yaml_relaxed.cif,0.99878323,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2MnCdF6_1087.yaml_relaxed.cif,-2.82905,llama2_70B_0.7_0.7_Li2MnCdF6_1087.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Dy2Pd3_1209.yaml_relaxed.cif,-0.00017108768,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Dy2Pd3_1209.yaml_relaxed.cif,-0.9476216,llama2_70B_0.7_0.7_Dy2Pd3_1209.yaml,7.6,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Ce2AlNi_1216.yaml_relaxed.cif,-0.00050599873,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ce2AlNi_1216.yaml_relaxed.cif,-0.28148827,llama2_70B_0.7_0.7_Ce2AlNi_1216.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3Al17_1137.yaml_relaxed.cif,0.0007632971,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3Al17_1137.yaml_relaxed.cif,0.008928329,llama2_70B_0.7_0.7_Mg3Al17_1137.yaml,8.4,1.2409673645990855
LLaMA2-70B,llama2_70B_0.7_0.7_HoO_545.yaml_relaxed.cif,1.0018164,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_HoO_545.yaml_relaxed.cif,-3.297672,llama2_70B_0.7_0.7_HoO_545.yaml,3.5,0.5
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3Pd_233.yaml_relaxed.cif,-0.0009596981,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3Pd_233.yaml_relaxed.cif,-0.36611873,llama2_70B_0.7_0.7_Ba3Pd_233.yaml,3.0,2.1213203435596424
LLaMA2-70B,llama2_70B_0.7_0.7_Ba2ZrRuO6_385.yaml_relaxed.cif,0.005638942,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba2ZrRuO6_385.yaml_relaxed.cif,-2.919262,llama2_70B_0.7_0.7_Ba2ZrRuO6_385.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K3Sn_152.yaml_relaxed.cif,1.0038445,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K3Sn_152.yaml_relaxed.cif,-0.073546834,llama2_70B_0.7_0.7_K3Sn_152.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Gd3Cu2_501.yaml_relaxed.cif,0.0006919317,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Gd3Cu2_501.yaml_relaxed.cif,0.1725165,llama2_70B_0.7_0.7_Gd3Cu2_501.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_K2TlAu_500.yaml_relaxed.cif,-0.00083236396,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_K2TlAu_500.yaml_relaxed.cif,-0.20414731,llama2_70B_0.7_0.7_K2TlAu_500.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ba3Ta_872.yaml_relaxed.cif,-0.0013531372,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Ba3Ta_872.yaml_relaxed.cif,0.92496216,llama2_70B_0.7_0.7_Ba3Ta_872.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Li3VO5_754.yaml_relaxed.cif,0.9979024,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li3VO5_754.yaml_relaxed.cif,-1.9107069,llama2_70B_0.7_0.7_Li3VO5_754.yaml,4.444444444444445,1.5713484026367723
LLaMA2-70B,llama2_70B_0.7_0.7_Li2CdGa_1027.yaml_relaxed.cif,-0.004197262,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Li2CdGa_1027.yaml_relaxed.cif,-0.28112575,llama2_70B_0.7_0.7_Li2CdGa_1027.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_KNO_661.yaml_relaxed.cif,-0.0002894923,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_KNO_661.yaml_relaxed.cif,-0.7017045,llama2_70B_0.7_0.7_KNO_661.yaml,3.3333333333333335,3.2998316455372216
LLaMA2-70B,llama2_70B_0.7_0.7_Cs3Cl_1162.yaml_relaxed.cif,-0.0016959198,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Cs3Cl_1162.yaml_relaxed.cif,-1.0128663,llama2_70B_0.7_0.7_Cs3Cl_1162.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mg3Mn_0.yaml_relaxed.cif,-0.00093059987,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_Mg3Mn_0.yaml_relaxed.cif,0.14232555,llama2_70B_0.7_0.7_Mg3Mn_0.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_CsNiF3_85.yaml_relaxed.cif,1.0000442,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part0/llama2_70B_0.7_0.7_CsNiF3_85.yaml_relaxed.cif,-2.4825757,llama2_70B_0.7_0.7_CsNiF3_85.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Ru(WCl2)3_3113.yaml_relaxed.cif,0.0035301074,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ru(WCl2)3_3113.yaml_relaxed.cif,0.15489727,llama2_70B_0.7_1.0_Ru(WCl2)3_3113.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_1.0_TaWC2_3337.yaml_relaxed.cif,0.00049812347,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TaWC2_3337.yaml_relaxed.cif,0.5083449,llama2_70B_0.7_1.0_TaWC2_3337.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Na3IrO6_3237.yaml_relaxed.cif,-0.0017885342,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na3IrO6_3237.yaml_relaxed.cif,-1.4256808,llama2_70B_0.7_1.0_Na3IrO6_3237.yaml,2.4,1.7435595774162693
LLaMA2-70B,llama2_70B_0.7_1.0_NdH4_3155.yaml_relaxed.cif,0.23787957,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdH4_3155.yaml_relaxed.cif,-0.59826195,llama2_70B_0.7_1.0_NdH4_3155.yaml,5.25,2.624404694402142
LLaMA2-70B,llama2_70B_0.7_1.0_Tb3Sn_3304.yaml_relaxed.cif,0.00016274303,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb3Sn_3304.yaml_relaxed.cif,-0.46460605,llama2_70B_0.7_1.0_Tb3Sn_3304.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_V3Pd_3379.yaml_relaxed.cif,-0.00012840703,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_V3Pd_3379.yaml_relaxed.cif,-0.07831731,llama2_70B_0.7_1.0_V3Pd_3379.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2Si_3503.yaml_relaxed.cif,-0.001127854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2Si_3503.yaml_relaxed.cif,-0.2720227,llama2_70B_0.7_1.0_Mn2Si_3503.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_1.0_RbGa2N_2819.yaml_relaxed.cif,-0.0009959489,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbGa2N_2819.yaml_relaxed.cif,0.5647843,llama2_70B_0.7_1.0_RbGa2N_2819.yaml,5.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_NdMgCd6_2652.yaml_relaxed.cif,-0.001773905,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdMgCd6_2652.yaml_relaxed.cif,-0.20753734,llama2_70B_0.7_1.0_NdMgCd6_2652.yaml,9.75,1.1989578808281798
LLaMA2-70B,llama2_70B_0.7_1.0_Ti2IrPt_3557.yaml_relaxed.cif,-0.0010591559,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti2IrPt_3557.yaml_relaxed.cif,-0.8523121,llama2_70B_0.7_1.0_Ti2IrPt_3557.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_TbTm3O8_3597.yaml_relaxed.cif,0.9941567,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TbTm3O8_3597.yaml_relaxed.cif,-3.220678,llama2_70B_0.7_1.0_TbTm3O8_3597.yaml,3.9166666666666665,1.7057907908715597
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3FeO_2537.yaml_relaxed.cif,-0.0032711811,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3FeO_2537.yaml_relaxed.cif,0.27593905,llama2_70B_0.7_1.0_Mn3FeO_2537.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_1.0_PS2_2764.yaml_relaxed.cif,1.0021615,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PS2_2764.yaml_relaxed.cif,-0.5051799,llama2_70B_0.7_1.0_PS2_2764.yaml,1.8333333333333333,0.6871842709362768
LLaMA2-70B,llama2_70B_0.7_1.0_Y3IrC_3275.yaml_relaxed.cif,-0.0012554079,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y3IrC_3275.yaml_relaxed.cif,-0.4525963,llama2_70B_0.7_1.0_Y3IrC_3275.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Tb(AlNi)2_2645.yaml_relaxed.cif,-0.00066103786,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb(AlNi)2_2645.yaml_relaxed.cif,-0.6082634,llama2_70B_0.7_1.0_Tb(AlNi)2_2645.yaml,6.4,4.800000000000001
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3Sn4_3249.yaml_relaxed.cif,-0.0008279234,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mg3Sn4_3249.yaml_relaxed.cif,-0.110327974,llama2_70B_0.7_1.0_Mg3Sn4_3249.yaml,7.642857142857143,0.8112726208286104
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3O5_2833.yaml_relaxed.cif,0.9989759,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3O5_2833.yaml_relaxed.cif,-1.4702138,llama2_70B_0.7_1.0_Mn3O5_2833.yaml,2.875,1.6153559979150107
LLaMA2-70B,llama2_70B_0.7_1.0_Nd2CuAu_2659.yaml_relaxed.cif,-0.0006025173,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd2CuAu_2659.yaml_relaxed.cif,-0.44287387,llama2_70B_0.7_1.0_Nd2CuAu_2659.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_VCu3Sn2_3347.yaml_relaxed.cif,0.00029719993,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_VCu3Sn2_3347.yaml_relaxed.cif,-0.0077446103,llama2_70B_0.7_1.0_VCu3Sn2_3347.yaml,6.333333333333333,2.357022603955158
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3(Co3O5)2_3124.yaml_relaxed.cif,0.061266877,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3(Co3O5)2_3124.yaml_relaxed.cif,-1.4565583,llama2_70B_0.7_1.0_Mn3(Co3O5)2_3124.yaml,3.8421052631578947,0.7443229275647869
LLaMA2-70B,llama2_70B_0.7_1.0_SrN_3566.yaml_relaxed.cif,0.00036853924,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrN_3566.yaml_relaxed.cif,-0.46019512,llama2_70B_0.7_1.0_SrN_3566.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ni4C_3207.yaml_relaxed.cif,1.0430813e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ni4C_3207.yaml_relaxed.cif,0.10208309,llama2_70B_0.7_1.0_Ni4C_3207.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Sr3VO6_3596.yaml_relaxed.cif,0.99793804,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr3VO6_3596.yaml_relaxed.cif,-2.8634741,llama2_70B_0.7_1.0_Sr3VO6_3596.yaml,2.7,2.1
LLaMA2-70B,llama2_70B_0.7_1.0_Sm2Au5_3057.yaml_relaxed.cif,0.00065501034,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sm2Au5_3057.yaml_relaxed.cif,-0.7224376,llama2_70B_0.7_1.0_Sm2Au5_3057.yaml,7.857142857142857,2.356060357495806
LLaMA2-70B,llama2_70B_0.7_1.0_NaTl(AuO3)2_2660.yaml_relaxed.cif,-0.0015989058,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaTl(AuO3)2_2660.yaml_relaxed.cif,-0.67791104,llama2_70B_0.7_1.0_NaTl(AuO3)2_2660.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_PmCu_2547.yaml_relaxed.cif,-0.0007968582,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PmCu_2547.yaml_relaxed.cif,-0.19956644,llama2_70B_0.7_1.0_PmCu_2547.yaml,5.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_Nd2Mn4O11_3118.yaml_relaxed.cif,0.99905264,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd2Mn4O11_3118.yaml_relaxed.cif,-2.1609006,llama2_70B_0.7_1.0_Nd2Mn4O11_3118.yaml,2.7058823529411766,1.77448272105863
LLaMA2-70B,llama2_70B_0.7_1.0_Zn2SnIr_3450.yaml_relaxed.cif,-0.00020119175,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Zn2SnIr_3450.yaml_relaxed.cif,0.026618332,llama2_70B_0.7_1.0_Zn2SnIr_3450.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2IO3_2865.yaml_relaxed.cif,0.0016999096,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2IO3_2865.yaml_relaxed.cif,-1.3411267,llama2_70B_0.7_1.0_Rb2IO3_2865.yaml,2.5,2.140872096444188
LLaMA2-70B,llama2_70B_0.7_1.0_Yb3Se4_3496.yaml_relaxed.cif,0.0011486523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Yb3Se4_3496.yaml_relaxed.cif,-1.6319327,llama2_70B_0.7_1.0_Yb3Se4_3496.yaml,4.0,1.927248223318863
LLaMA2-70B,llama2_70B_0.7_1.0_NaPdO4_2963.yaml_relaxed.cif,0.8497046,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaPdO4_2963.yaml_relaxed.cif,-0.7894666,llama2_70B_0.7_1.0_NaPdO4_2963.yaml,2.6666666666666665,2.6246692913372707
LLaMA2-70B,llama2_70B_0.7_1.0_Nb9Ga4_2554.yaml_relaxed.cif,0.0012050718,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nb9Ga4_2554.yaml_relaxed.cif,-0.2974869,llama2_70B_0.7_1.0_Nb9Ga4_2554.yaml,9.153846153846153,0.8634593969478327
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2PtO4_3580.yaml_relaxed.cif,0.9988413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2PtO4_3580.yaml_relaxed.cif,-1.3963566,llama2_70B_0.7_1.0_Mn2PtO4_3580.yaml,3.0,0.9258200997725514
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LLaMA2-70B,llama2_70B_0.7_1.0_V2OF2_3494.yaml_relaxed.cif,1.0011752,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_V2OF2_3494.yaml_relaxed.cif,-2.5908182,llama2_70B_0.7_1.0_V2OF2_3494.yaml,3.2,0.9797958971132713
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3CuO6_3412.yaml_relaxed.cif,1.0004482,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mg3CuO6_3412.yaml_relaxed.cif,-1.9387196,llama2_70B_0.7_1.0_Mg3CuO6_3412.yaml,2.8,1.886796226411321
LLaMA2-70B,llama2_70B_0.7_1.0_Ti3GaN_3722.yaml_relaxed.cif,-0.0011871532,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti3GaN_3722.yaml_relaxed.cif,-1.1122462,llama2_70B_0.7_1.0_Ti3GaN_3722.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_1.0_U3Rh_3437.yaml_relaxed.cif,-1.3627112e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_U3Rh_3437.yaml_relaxed.cif,0.30416965,llama2_70B_0.7_1.0_U3Rh_3437.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Tb3ZnO3_3294.yaml_relaxed.cif,0.94411993,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb3ZnO3_3294.yaml_relaxed.cif,-2.1715944,llama2_70B_0.7_1.0_Tb3ZnO3_3294.yaml,2.5714285714285716,1.3997084244475304
LLaMA2-70B,llama2_70B_0.7_1.0_TmCo_3039.yaml_relaxed.cif,-0.0011539459,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TmCo_3039.yaml_relaxed.cif,-0.23638591,llama2_70B_0.7_1.0_TmCo_3039.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ta2CoSn_3135.yaml_relaxed.cif,0.0008399524,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ta2CoSn_3135.yaml_relaxed.cif,0.26877472,llama2_70B_0.7_1.0_Ta2CoSn_3135.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NaMoO3_2760.yaml_relaxed.cif,0.9998735,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaMoO3_2760.yaml_relaxed.cif,-2.0599005,llama2_70B_0.7_1.0_NaMoO3_2760.yaml,1.9,1.0908712114635715
LLaMA2-70B,llama2_70B_0.7_1.0_TiSi_3621.yaml_relaxed.cif,-0.00042604655,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TiSi_3621.yaml_relaxed.cif,-0.7563369,llama2_70B_0.7_1.0_TiSi_3621.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Tb3O4_2780.yaml_relaxed.cif,1.0007231,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb3O4_2780.yaml_relaxed.cif,-3.8053792,llama2_70B_0.7_1.0_Tb3O4_2780.yaml,4.5,0.823754471047914
LLaMA2-70B,llama2_70B_0.7_1.0_Y3Pd5_2731.yaml_relaxed.cif,0.00058190525,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y3Pd5_2731.yaml_relaxed.cif,-0.9167899,llama2_70B_0.7_1.0_Y3Pd5_2731.yaml,9.0,0.5
LLaMA2-70B,llama2_70B_0.7_1.0_Sr3Tl2_2525.yaml_relaxed.cif,-0.0022001676,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr3Tl2_2525.yaml_relaxed.cif,-0.37457073,llama2_70B_0.7_1.0_Sr3Tl2_2525.yaml,6.4,1.3564659966250536
LLaMA2-70B,llama2_70B_0.7_1.0_Na(WO2)2_3109.yaml_relaxed.cif,0.9981575,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na(WO2)2_3109.yaml_relaxed.cif,-1.1283678,llama2_70B_0.7_1.0_Na(WO2)2_3109.yaml,1.9285714285714286,0.7034898429854359
LLaMA2-70B,llama2_70B_0.7_1.0_MnSe2_2649.yaml_relaxed.cif,0.99782956,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnSe2_2649.yaml_relaxed.cif,-0.7615293,llama2_70B_0.7_1.0_MnSe2_2649.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_1.0_MgSiAu2_3066.yaml_relaxed.cif,0.00064988434,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgSiAu2_3066.yaml_relaxed.cif,-0.24690627,llama2_70B_0.7_1.0_MgSiAu2_3066.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ti2Pt3_3391.yaml_relaxed.cif,-0.0012373663,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti2Pt3_3391.yaml_relaxed.cif,-0.931345,llama2_70B_0.7_1.0_Ti2Pt3_3391.yaml,9.6,0.4898979485566356
LLaMA2-70B,llama2_70B_0.7_1.0_Tb2AlAu_2592.yaml_relaxed.cif,-0.00049807876,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb2AlAu_2592.yaml_relaxed.cif,-0.58650535,llama2_70B_0.7_1.0_Tb2AlAu_2592.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnCuO4_2968.yaml_relaxed.cif,-0.0021003783,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnCuO4_2968.yaml_relaxed.cif,-1.1713045,llama2_70B_0.7_1.0_MnCuO4_2968.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2CdF6_2624.yaml_relaxed.cif,1.0008225,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2CdF6_2624.yaml_relaxed.cif,-2.3217046,llama2_70B_0.7_1.0_Rb2CdF6_2624.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_0.7_1.0_ThCu3_3705.yaml_relaxed.cif,0.0011989139,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ThCu3_3705.yaml_relaxed.cif,-0.13309394,llama2_70B_0.7_1.0_ThCu3_3705.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_RbSn4_3657.yaml_relaxed.cif,0.0014929399,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbSn4_3657.yaml_relaxed.cif,-0.07396124,llama2_70B_0.7_1.0_RbSn4_3657.yaml,6.0,1.9321835661585918
LLaMA2-70B,llama2_70B_0.7_1.0_Tb3Au_2607.yaml_relaxed.cif,3.892556e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb3Au_2607.yaml_relaxed.cif,-0.28629693,llama2_70B_0.7_1.0_Tb3Au_2607.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Na3MnO6_2973.yaml_relaxed.cif,-0.0016327277,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na3MnO6_2973.yaml_relaxed.cif,-1.3003834,llama2_70B_0.7_1.0_Na3MnO6_2973.yaml,2.8,1.8867962264113207
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LLaMA2-70B,llama2_70B_0.7_1.0_TmGaC2_2944.yaml_relaxed.cif,0.0005759895,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TmGaC2_2944.yaml_relaxed.cif,0.7491355,llama2_70B_0.7_1.0_TmGaC2_2944.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Tm2IrAu_2737.yaml_relaxed.cif,-0.0006000474,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tm2IrAu_2737.yaml_relaxed.cif,-0.9304166,llama2_70B_0.7_1.0_Tm2IrAu_2737.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zn9O2_3448.yaml_relaxed.cif,-0.0016309954,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Zn9O2_3448.yaml_relaxed.cif,-0.6607826,llama2_70B_0.7_1.0_Zn9O2_3448.yaml,4.318181818181818,2.4750824345567244
LLaMA2-70B,llama2_70B_0.7_1.0_MnF_3451.yaml_relaxed.cif,1.0007905,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnF_3451.yaml_relaxed.cif,-2.0817492,llama2_70B_0.7_1.0_MnF_3451.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sm3Cu_3161.yaml_relaxed.cif,0.0002374351,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sm3Cu_3161.yaml_relaxed.cif,0.12783808,llama2_70B_0.7_1.0_Sm3Cu_3161.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Tb2AlW_2868.yaml_relaxed.cif,-0.0002588667,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb2AlW_2868.yaml_relaxed.cif,0.14056993,llama2_70B_0.7_1.0_Tb2AlW_2868.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Nd4Ga_3475.yaml_relaxed.cif,4.570186e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd4Ga_3475.yaml_relaxed.cif,-0.18040982,llama2_70B_0.7_1.0_Nd4Ga_3475.yaml,4.8,1.8330302779823362
LLaMA2-70B,llama2_70B_0.7_1.0_Sr(FeO2)2_3196.yaml_relaxed.cif,0.9993143,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr(FeO2)2_3196.yaml_relaxed.cif,-1.7982771,llama2_70B_0.7_1.0_Sr(FeO2)2_3196.yaml,2.4285714285714284,0.9793792286287207
LLaMA2-70B,llama2_70B_0.7_1.0_NdGa7_2739.yaml_relaxed.cif,0.00018838793,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdGa7_2739.yaml_relaxed.cif,-0.33878887,llama2_70B_0.7_1.0_NdGa7_2739.yaml,5.4375,2.714975828621684
LLaMA2-70B,llama2_70B_0.7_1.0_Yb(FeB)3_2755.yaml_relaxed.cif,-0.00041937828,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Yb(FeB)3_2755.yaml_relaxed.cif,-0.1359603,llama2_70B_0.7_1.0_Yb(FeB)3_2755.yaml,2.2857142857142856,0.6998542122237653
LLaMA2-70B,llama2_70B_0.7_1.0_RbBF3_3650.yaml_relaxed.cif,0.9987322,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbBF3_3650.yaml_relaxed.cif,-2.927348,llama2_70B_0.7_1.0_RbBF3_3650.yaml,2.6,2.3323807579381204
LLaMA2-70B,llama2_70B_0.7_1.0_Rb(IO)2_3005.yaml_relaxed.cif,0.99810314,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb(IO)2_3005.yaml_relaxed.cif,-1.1351429,llama2_70B_0.7_1.0_Rb(IO)2_3005.yaml,1.5,0.806225774829855
LLaMA2-70B,llama2_70B_0.7_1.0_Th6Au_3280.yaml_relaxed.cif,0.00075495243,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Th6Au_3280.yaml_relaxed.cif,-0.07703103,llama2_70B_0.7_1.0_Th6Au_3280.yaml,9.571428571428571,1.498298354528788
LLaMA2-70B,llama2_70B_0.7_1.0_MnAlO2_3062.yaml_relaxed.cif,1.0017781,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnAlO2_3062.yaml_relaxed.cif,-2.6066537,llama2_70B_0.7_1.0_MnAlO2_3062.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_1.0_SrFeO3_3375.yaml_relaxed.cif,0.99905276,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrFeO3_3375.yaml_relaxed.cif,-1.9922209,llama2_70B_0.7_1.0_SrFeO3_3375.yaml,2.35,1.7684739183827396
LLaMA2-70B,llama2_70B_0.7_1.0_MnNi2_2678.yaml_relaxed.cif,-0.00028814003,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnNi2_2678.yaml_relaxed.cif,0.41405556,llama2_70B_0.7_1.0_MnNi2_2678.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sc2IrPt_2617.yaml_relaxed.cif,2.3663044e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sc2IrPt_2617.yaml_relaxed.cif,-1.1495025,llama2_70B_0.7_1.0_Sc2IrPt_2617.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Nd3MgCu_2767.yaml_relaxed.cif,0.00050292537,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd3MgCu_2767.yaml_relaxed.cif,-0.019574195,llama2_70B_0.7_1.0_Nd3MgCu_2767.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Tm2ZnRe_2785.yaml_relaxed.cif,-0.0011031888,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tm2ZnRe_2785.yaml_relaxed.cif,-0.12234032,llama2_70B_0.7_1.0_Tm2ZnRe_2785.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_YbGd3_2889.yaml_relaxed.cif,-0.00031148642,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YbGd3_2889.yaml_relaxed.cif,0.00066541135,llama2_70B_0.7_1.0_YbGd3_2889.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn4Au_3378.yaml_relaxed.cif,-0.0021522045,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn4Au_3378.yaml_relaxed.cif,0.24439842,llama2_70B_0.7_1.0_Mn4Au_3378.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_UCd3_2870.yaml_relaxed.cif,-0.00030954555,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_UCd3_2870.yaml_relaxed.cif,0.10813698,llama2_70B_0.7_1.0_UCd3_2870.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NaH3_3519.yaml_relaxed.cif,0.9993124,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaH3_3519.yaml_relaxed.cif,0.13936955,llama2_70B_0.7_1.0_NaH3_3519.yaml,2.0,1.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sr3PbCl4_2788.yaml_relaxed.cif,1.0009086,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr3PbCl4_2788.yaml_relaxed.cif,-2.1606486,llama2_70B_0.7_1.0_Sr3PbCl4_2788.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_YNb3_2886.yaml_relaxed.cif,0.0011833757,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YNb3_2886.yaml_relaxed.cif,0.4757469,llama2_70B_0.7_1.0_YNb3_2886.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NdCo3O4_2528.yaml_relaxed.cif,0.99834156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdCo3O4_2528.yaml_relaxed.cif,-1.7708049,llama2_70B_0.7_1.0_NdCo3O4_2528.yaml,3.625,1.4947825928876748
LLaMA2-70B,llama2_70B_0.7_1.0_PtO_3028.yaml_relaxed.cif,-0.0032877326,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PtO_3028.yaml_relaxed.cif,0.42751727,llama2_70B_0.7_1.0_PtO_3028.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sr2RuF6_3166.yaml_relaxed.cif,1.0016847,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2RuF6_3166.yaml_relaxed.cif,-3.366767,llama2_70B_0.7_1.0_Sr2RuF6_3166.yaml,2.4444444444444446,2.060804110110156
LLaMA2-70B,llama2_70B_0.7_1.0_ScO2_2771.yaml_relaxed.cif,1.000518,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ScO2_2771.yaml_relaxed.cif,-2.9931173,llama2_70B_0.7_1.0_ScO2_2771.yaml,2.9166666666666665,1.6051133570215186
LLaMA2-70B,llama2_70B_0.7_1.0_U2Ga7_3480.yaml_relaxed.cif,-0.0003162846,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_U2Ga7_3480.yaml_relaxed.cif,-0.1831111,llama2_70B_0.7_1.0_U2Ga7_3480.yaml,4.888888888888889,2.6434171674156266
LLaMA2-70B,llama2_70B_0.7_1.0_Mg6Ta7_3217.yaml_relaxed.cif,0.00024624914,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mg6Ta7_3217.yaml_relaxed.cif,0.18872169,llama2_70B_0.7_1.0_Mg6Ta7_3217.yaml,11.23076923076923,0.9730085108210398
LLaMA2-70B,llama2_70B_0.7_1.0_TmMn3_2619.yaml_relaxed.cif,-0.0035133734,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TmMn3_2619.yaml_relaxed.cif,0.35726348,llama2_70B_0.7_1.0_TmMn3_2619.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_TbAlN2_2711.yaml_relaxed.cif,0.999225,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TbAlN2_2711.yaml_relaxed.cif,-1.4430894,llama2_70B_0.7_1.0_TbAlN2_2711.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3OF2_3483.yaml_relaxed.cif,-0.00050437823,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3OF2_3483.yaml_relaxed.cif,-2.200294,llama2_70B_0.7_1.0_Mn3OF2_3483.yaml,3.8333333333333335,1.4624940645653537
LLaMA2-70B,llama2_70B_0.7_1.0_Pm3Pt_3452.yaml_relaxed.cif,-0.0010954738,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Pm3Pt_3452.yaml_relaxed.cif,-0.44392514,llama2_70B_0.7_1.0_Pm3Pt_3452.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sn4Se3_3225.yaml_relaxed.cif,0.9992075,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sn4Se3_3225.yaml_relaxed.cif,-0.4179837,llama2_70B_0.7_1.0_Sn4Se3_3225.yaml,2.9285714285714284,0.7034898429854359
LLaMA2-70B,llama2_70B_0.7_1.0_Ti2MoN_3745.yaml_relaxed.cif,-0.0005492233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti2MoN_3745.yaml_relaxed.cif,-1.0299606,llama2_70B_0.7_1.0_Ti2MoN_3745.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_1.0_Tm3(N2O3)2_2574.yaml_relaxed.cif,0.8585402,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tm3(N2O3)2_2574.yaml_relaxed.cif,-1.9712089,llama2_70B_0.7_1.0_Tm3(N2O3)2_2574.yaml,2.1538461538461537,1.4329181546305505
LLaMA2-70B,llama2_70B_0.7_1.0_NaGaS2_2798.yaml_relaxed.cif,0.99903214,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaGaS2_2798.yaml_relaxed.cif,-1.1806836,llama2_70B_0.7_1.0_NaGaS2_2798.yaml,3.0,1.0
LLaMA2-70B,llama2_70B_0.7_1.0_Y3InN4_3581.yaml_relaxed.cif,1.0000321,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y3InN4_3581.yaml_relaxed.cif,-1.3762732,llama2_70B_0.7_1.0_Y3InN4_3581.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_ZnCu3_2908.yaml_relaxed.cif,-0.0013993382,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ZnCu3_2908.yaml_relaxed.cif,-0.04628396,llama2_70B_0.7_1.0_ZnCu3_2908.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Y(FeIr)2_3555.yaml_relaxed.cif,-0.0004114136,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y(FeIr)2_3555.yaml_relaxed.cif,-0.31839883,llama2_70B_0.7_1.0_Y(FeIr)2_3555.yaml,6.8,4.621688003316537
LLaMA2-70B,llama2_70B_0.7_1.0_NdCu2Pd_3458.yaml_relaxed.cif,-0.000909809,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdCu2Pd_3458.yaml_relaxed.cif,-0.41150102,llama2_70B_0.7_1.0_NdCu2Pd_3458.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_1.0_RbPdO4_3314.yaml_relaxed.cif,0.9940797,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbPdO4_3314.yaml_relaxed.cif,-0.7618319,llama2_70B_0.7_1.0_RbPdO4_3314.yaml,2.388888888888889,2.0038543107634927
LLaMA2-70B,llama2_70B_0.7_1.0_RbSeO4_3602.yaml_relaxed.cif,0.99675417,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbSeO4_3602.yaml_relaxed.cif,-1.3646464,llama2_70B_0.7_1.0_RbSeO4_3602.yaml,2.0833333333333335,2.0190069065976193
LLaMA2-70B,llama2_70B_0.7_1.0_NiPd_2900.yaml_relaxed.cif,0.00018808246,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NiPd_2900.yaml_relaxed.cif,-0.01696612,llama2_70B_0.7_1.0_NiPd_2900.yaml,12.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_YOs_2556.yaml_relaxed.cif,0.00043301284,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YOs_2556.yaml_relaxed.cif,-0.026349947,llama2_70B_0.7_1.0_YOs_2556.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnAu2_2571.yaml_relaxed.cif,0.00058606267,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnAu2_2571.yaml_relaxed.cif,-0.04272227,llama2_70B_0.7_1.0_MnAu2_2571.yaml,8.666666666666666,0.9428090415820634
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2CuNi_3256.yaml_relaxed.cif,-0.0016780049,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2CuNi_3256.yaml_relaxed.cif,0.06696236,llama2_70B_0.7_1.0_Mn2CuNi_3256.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Pb2O_2734.yaml_relaxed.cif,-0.0007565506,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Pb2O_2734.yaml_relaxed.cif,-0.9937639,llama2_70B_0.7_1.0_Pb2O_2734.yaml,3.2222222222222223,1.7497795275581802
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LLaMA2-70B,llama2_70B_0.7_1.0_Xe3ClO_2626.yaml_relaxed.cif,0.00032231212,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Xe3ClO_2626.yaml_relaxed.cif,0.41735443,llama2_70B_0.7_1.0_Xe3ClO_2626.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_U3CoC_3219.yaml_relaxed.cif,-0.00054692477,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_U3CoC_3219.yaml_relaxed.cif,0.091840625,llama2_70B_0.7_1.0_U3CoC_3219.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_RbF_3718.yaml_relaxed.cif,0.9994643,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbF_3718.yaml_relaxed.cif,-2.864879,llama2_70B_0.7_1.0_RbF_3718.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sr2SnO_3350.yaml_relaxed.cif,0.0018507764,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2SnO_3350.yaml_relaxed.cif,-1.8673174,llama2_70B_0.7_1.0_Sr2SnO_3350.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_Mn4C4O13_3440.yaml_relaxed.cif,0.9994191,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn4C4O13_3440.yaml_relaxed.cif,-1.8384084,llama2_70B_0.7_1.0_Mn4C4O13_3440.yaml,2.0952380952380953,1.47695832564484
LLaMA2-70B,llama2_70B_0.7_1.0_SrYCu3_3386.yaml_relaxed.cif,-7.310137e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrYCu3_3386.yaml_relaxed.cif,-0.16226226,llama2_70B_0.7_1.0_SrYCu3_3386.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Y7Ir4_3702.yaml_relaxed.cif,-8.9820474e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y7Ir4_3702.yaml_relaxed.cif,-0.74077845,llama2_70B_0.7_1.0_Y7Ir4_3702.yaml,4.363636363636363,1.6934487281997417
LLaMA2-70B,llama2_70B_0.7_1.0_PmPd_2999.yaml_relaxed.cif,-0.00067491084,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PmPd_2999.yaml_relaxed.cif,-0.7591771,llama2_70B_0.7_1.0_PmPd_2999.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ta2GaNi_3076.yaml_relaxed.cif,0.0004245974,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ta2GaNi_3076.yaml_relaxed.cif,-0.10193275,llama2_70B_0.7_1.0_Ta2GaNi_3076.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_SnMo_2806.yaml_relaxed.cif,0.0007490106,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SnMo_2806.yaml_relaxed.cif,0.037409037,llama2_70B_0.7_1.0_SnMo_2806.yaml,7.0,1.0
LLaMA2-70B,llama2_70B_0.7_1.0_YGaCu3_2969.yaml_relaxed.cif,-0.001014132,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YGaCu3_2969.yaml_relaxed.cif,-0.2002632,llama2_70B_0.7_1.0_YGaCu3_2969.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_MnCo3O4_2729.yaml_relaxed.cif,-0.00023100153,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnCo3O4_2729.yaml_relaxed.cif,-1.5078589,llama2_70B_0.7_1.0_MnCo3O4_2729.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn4Ni_2794.yaml_relaxed.cif,-0.001949057,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn4Ni_2794.yaml_relaxed.cif,-0.05497873,llama2_70B_0.7_1.0_Mn4Ni_2794.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sr2Ru_3528.yaml_relaxed.cif,-0.0016247891,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2Ru_3528.yaml_relaxed.cif,0.13450393,llama2_70B_0.7_1.0_Sr2Ru_3528.yaml,3.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_1.0_Nb2CoRh_2757.yaml_relaxed.cif,0.0010899678,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nb2CoRh_2757.yaml_relaxed.cif,-0.21503076,llama2_70B_0.7_1.0_Nb2CoRh_2757.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MoS_2512.yaml_relaxed.cif,-0.0016050562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MoS_2512.yaml_relaxed.cif,-0.44725576,llama2_70B_0.7_1.0_MoS_2512.yaml,4.333333333333333,0.7453559924999298
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LLaMA2-70B,llama2_70B_0.7_1.0_TmSe_3660.yaml_relaxed.cif,-0.0006042458,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TmSe_3660.yaml_relaxed.cif,-1.8338809,llama2_70B_0.7_1.0_TmSe_3660.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_PmSb_2826.yaml_relaxed.cif,-0.0006673336,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PmSb_2826.yaml_relaxed.cif,-1.0087937,llama2_70B_0.7_1.0_PmSb_2826.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Nd3IrO_3190.yaml_relaxed.cif,0.00043591857,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd3IrO_3190.yaml_relaxed.cif,-1.2631518,llama2_70B_0.7_1.0_Nd3IrO_3190.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3C2N_2674.yaml_relaxed.cif,-0.002130378,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3C2N_2674.yaml_relaxed.cif,-0.07463267,llama2_70B_0.7_1.0_Mn3C2N_2674.yaml,3.5,1.8929694486000912
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LLaMA2-70B,llama2_70B_0.7_1.0_Mn2CuAs_3376.yaml_relaxed.cif,-0.0020009354,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2CuAs_3376.yaml_relaxed.cif,0.068808645,llama2_70B_0.7_1.0_Mn2CuAs_3376.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2GePt_3163.yaml_relaxed.cif,-0.0015456602,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2GePt_3163.yaml_relaxed.cif,-0.012663946,llama2_70B_0.7_1.0_Mn2GePt_3163.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2CdSbS6_3659.yaml_relaxed.cif,0.99712646,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2CdSbS6_3659.yaml_relaxed.cif,-0.88576615,llama2_70B_0.7_1.0_Rb2CdSbS6_3659.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_1.0_Tb3Tc_3416.yaml_relaxed.cif,-0.00081897527,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb3Tc_3416.yaml_relaxed.cif,0.19057316,llama2_70B_0.7_1.0_Tb3Tc_3416.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2AgAu_2730.yaml_relaxed.cif,0.0002217032,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2AgAu_2730.yaml_relaxed.cif,-0.11605556,llama2_70B_0.7_1.0_Rb2AgAu_2730.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Rb3MgCl6_2639.yaml_relaxed.cif,1.0010589,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb3MgCl6_2639.yaml_relaxed.cif,-2.1442418,llama2_70B_0.7_1.0_Rb3MgCl6_2639.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_1.0_MnGa2Ni_3589.yaml_relaxed.cif,-0.00074685365,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnGa2Ni_3589.yaml_relaxed.cif,-0.21981514,llama2_70B_0.7_1.0_MnGa2Ni_3589.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MgNiO2_2769.yaml_relaxed.cif,0.0011724867,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgNiO2_2769.yaml_relaxed.cif,-1.8385326,llama2_70B_0.7_1.0_MgNiO2_2769.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Y3Tl2O8_2992.yaml_relaxed.cif,1.0011673,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y3Tl2O8_2992.yaml_relaxed.cif,-2.6129215,llama2_70B_0.7_1.0_Y3Tl2O8_2992.yaml,3.6153846153846154,1.8621105287554163
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LLaMA2-70B,llama2_70B_0.7_1.0_Sr3O2_3595.yaml_relaxed.cif,0.9972341,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr3O2_3595.yaml_relaxed.cif,-2.551571,llama2_70B_0.7_1.0_Sr3O2_3595.yaml,3.2,1.32664991614216
LLaMA2-70B,llama2_70B_0.7_1.0_PtSN2_3159.yaml_relaxed.cif,1.0000892,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PtSN2_3159.yaml_relaxed.cif,0.12252849,llama2_70B_0.7_1.0_PtSN2_3159.yaml,1.25,0.4330127018922193
LLaMA2-70B,llama2_70B_0.7_1.0_Nd3Al13_3643.yaml_relaxed.cif,0.00080565363,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd3Al13_3643.yaml_relaxed.cif,-0.25647408,llama2_70B_0.7_1.0_Nd3Al13_3643.yaml,11.25,0.9682458365518543
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LLaMA2-70B,llama2_70B_0.7_1.0_MnAgSn2_3221.yaml_relaxed.cif,0.0005515814,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnAgSn2_3221.yaml_relaxed.cif,0.12068954,llama2_70B_0.7_1.0_MnAgSn2_3221.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Y2CuNi_3029.yaml_relaxed.cif,-0.00058360025,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y2CuNi_3029.yaml_relaxed.cif,-0.29804063,llama2_70B_0.7_1.0_Y2CuNi_3029.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_VSe3_3642.yaml_relaxed.cif,0.0013714433,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_VSe3_3642.yaml_relaxed.cif,-0.8195555,llama2_70B_0.7_1.0_VSe3_3642.yaml,3.0833333333333335,1.4409680388158819
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LLaMA2-70B,llama2_70B_0.7_1.0_Rb2DyBr2_3708.yaml_relaxed.cif,0.99706507,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2DyBr2_3708.yaml_relaxed.cif,-1.2879235,llama2_70B_0.7_1.0_Rb2DyBr2_3708.yaml,2.4,1.3564659966250538
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LLaMA2-70B,llama2_70B_0.7_1.0_Rb2PbBr3_2917.yaml_relaxed.cif,0.99661064,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2PbBr3_2917.yaml_relaxed.cif,-1.6530439,llama2_70B_0.7_1.0_Rb2PbBr3_2917.yaml,3.3333333333333335,0.9428090415820634
LLaMA2-70B,llama2_70B_0.7_1.0_PrDyO3_3525.yaml_relaxed.cif,-0.0021827295,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PrDyO3_3525.yaml_relaxed.cif,-2.3828862,llama2_70B_0.7_1.0_PrDyO3_3525.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_1.0_TaCu2_2580.yaml_relaxed.cif,-0.00017741695,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TaCu2_2580.yaml_relaxed.cif,-0.03758718,llama2_70B_0.7_1.0_TaCu2_2580.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_0.7_1.0_Y2RhN_3574.yaml_relaxed.cif,-4.541874e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y2RhN_3574.yaml_relaxed.cif,-1.3159848,llama2_70B_0.7_1.0_Y2RhN_3574.yaml,4.5,1.5
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LLaMA2-70B,llama2_70B_0.7_1.0_WF2_2613.yaml_relaxed.cif,1.0001435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_WF2_2613.yaml_relaxed.cif,-1.6236287,llama2_70B_0.7_1.0_WF2_2613.yaml,2.6666666666666665,1.2472191289246473
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LLaMA2-70B,llama2_70B_0.7_1.0_ZnGaCu2_3607.yaml_relaxed.cif,-0.00086243823,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ZnGaCu2_3607.yaml_relaxed.cif,-0.06176164,llama2_70B_0.7_1.0_ZnGaCu2_3607.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sr3Fe_3332.yaml_relaxed.cif,-0.0007511154,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr3Fe_3332.yaml_relaxed.cif,0.54518175,llama2_70B_0.7_1.0_Sr3Fe_3332.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2SnSe_2836.yaml_relaxed.cif,-0.0020107478,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2SnSe_2836.yaml_relaxed.cif,0.28271013,llama2_70B_0.7_1.0_Mn2SnSe_2836.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_SmCo2_3516.yaml_relaxed.cif,-0.0026132576,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SmCo2_3516.yaml_relaxed.cif,-0.10621029,llama2_70B_0.7_1.0_SmCo2_3516.yaml,5.666666666666667,1.699673171197595
LLaMA2-70B,llama2_70B_0.7_1.0_YSe_2884.yaml_relaxed.cif,-0.0015030205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YSe_2884.yaml_relaxed.cif,-1.5940859,llama2_70B_0.7_1.0_YSe_2884.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnIr7_3506.yaml_relaxed.cif,-0.0016396306,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnIr7_3506.yaml_relaxed.cif,0.23713052,llama2_70B_0.7_1.0_MnIr7_3506.yaml,5.25,2.8613807855648994
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LLaMA2-70B,llama2_70B_0.7_1.0_Rb2CdSbF6_3228.yaml_relaxed.cif,0.98405075,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2CdSbF6_3228.yaml_relaxed.cif,-2.7157094,llama2_70B_0.7_1.0_Rb2CdSbF6_3228.yaml,2.1,1.7
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LLaMA2-70B,llama2_70B_0.7_1.0_NdPtRh2_3016.yaml_relaxed.cif,-0.0014646277,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdPtRh2_3016.yaml_relaxed.cif,-0.6134521,llama2_70B_0.7_1.0_NdPtRh2_3016.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_SmAlCu3_3402.yaml_relaxed.cif,3.5256147e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SmAlCu3_3402.yaml_relaxed.cif,-0.16141379,llama2_70B_0.7_1.0_SmAlCu3_3402.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Y2MgAl_3037.yaml_relaxed.cif,-0.0005863458,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y2MgAl_3037.yaml_relaxed.cif,-0.2744353,llama2_70B_0.7_1.0_Y2MgAl_3037.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_ZnB4_2858.yaml_relaxed.cif,-0.0012029149,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ZnB4_2858.yaml_relaxed.cif,0.048957765,llama2_70B_0.7_1.0_ZnB4_2858.yaml,3.7333333333333334,0.7717224601860151
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LLaMA2-70B,llama2_70B_0.7_1.0_Sr2ZrTa_2903.yaml_relaxed.cif,-0.00022510067,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2ZrTa_2903.yaml_relaxed.cif,1.44018,llama2_70B_0.7_1.0_Sr2ZrTa_2903.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Tb2GaNi_3183.yaml_relaxed.cif,-0.0010265037,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb2GaNi_3183.yaml_relaxed.cif,-0.45652437,llama2_70B_0.7_1.0_Tb2GaNi_3183.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_RbPdF6_2862.yaml_relaxed.cif,1.0012847,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbPdF6_2862.yaml_relaxed.cif,-1.9651854,llama2_70B_0.7_1.0_RbPdF6_2862.yaml,2.125,1.6909686573085854
LLaMA2-70B,llama2_70B_0.7_1.0_UCuNi2_3346.yaml_relaxed.cif,-0.0005456731,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_UCuNi2_3346.yaml_relaxed.cif,-0.18441708,llama2_70B_0.7_1.0_UCuNi2_3346.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_1.0_Tb3CuC_2733.yaml_relaxed.cif,0.016189314,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb3CuC_2733.yaml_relaxed.cif,-0.23125395,llama2_70B_0.7_1.0_Tb3CuC_2733.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3TaF6_3311.yaml_relaxed.cif,1.0009838,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mg3TaF6_3311.yaml_relaxed.cif,-2.8065307,llama2_70B_0.7_1.0_Mg3TaF6_3311.yaml,2.1,1.2206555615733703
LLaMA2-70B,llama2_70B_0.7_1.0_Nb2H5Se4_3628.yaml_relaxed.cif,0.9942119,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nb2H5Se4_3628.yaml_relaxed.cif,-0.63764465,llama2_70B_0.7_1.0_Nb2H5Se4_3628.yaml,2.5454545454545454,1.827250112931071
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LLaMA2-70B,llama2_70B_0.7_1.0_TaWC_3387.yaml_relaxed.cif,0.0014270693,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TaWC_3387.yaml_relaxed.cif,-0.2795077,llama2_70B_0.7_1.0_TaWC_3387.yaml,4.0,1.632993161855452
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2SnB_2799.yaml_relaxed.cif,-0.0011506826,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2SnB_2799.yaml_relaxed.cif,-0.22374023,llama2_70B_0.7_1.0_Mn2SnB_2799.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_TiCoCu2_3010.yaml_relaxed.cif,-2.7593225e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TiCoCu2_3010.yaml_relaxed.cif,-0.14078116,llama2_70B_0.7_1.0_TiCoCu2_3010.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_U3O4_2956.yaml_relaxed.cif,-0.0012910329,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_U3O4_2956.yaml_relaxed.cif,-2.9700177,llama2_70B_0.7_1.0_U3O4_2956.yaml,3.357142857142857,1.0424656799518874
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LLaMA2-70B,llama2_70B_0.7_1.0_TbF_2901.yaml_relaxed.cif,0.0016900674,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TbF_2901.yaml_relaxed.cif,-2.8686173,llama2_70B_0.7_1.0_TbF_2901.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_PtAu2Se_2691.yaml_relaxed.cif,-0.0006064214,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PtAu2Se_2691.yaml_relaxed.cif,0.16998357,llama2_70B_0.7_1.0_PtAu2Se_2691.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnNiSn2_2615.yaml_relaxed.cif,0.0001350753,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnNiSn2_2615.yaml_relaxed.cif,0.054751232,llama2_70B_0.7_1.0_MnNiSn2_2615.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sc2ZnCd_3646.yaml_relaxed.cif,-0.0014050789,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sc2ZnCd_3646.yaml_relaxed.cif,-0.31555837,llama2_70B_0.7_1.0_Sc2ZnCd_3646.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_YAl2_2551.yaml_relaxed.cif,0.00022822618,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YAl2_2551.yaml_relaxed.cif,-0.53043306,llama2_70B_0.7_1.0_YAl2_2551.yaml,9.333333333333334,4.714045207910316
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LLaMA2-70B,llama2_70B_0.7_1.0_Sm3MnO6_2914.yaml_relaxed.cif,1.0001805,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sm3MnO6_2914.yaml_relaxed.cif,-3.3317237,llama2_70B_0.7_1.0_Sm3MnO6_2914.yaml,3.2,2.08806130178211
LLaMA2-70B,llama2_70B_0.7_1.0_PO_3327.yaml_relaxed.cif,1.0000819,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PO_3327.yaml_relaxed.cif,-1.1740519,llama2_70B_0.7_1.0_PO_3327.yaml,1.5,0.5
LLaMA2-70B,llama2_70B_0.7_1.0_Tb2GaAu_3509.yaml_relaxed.cif,-0.0008852072,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb2GaAu_3509.yaml_relaxed.cif,-0.69676495,llama2_70B_0.7_1.0_Tb2GaAu_3509.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_RbSb3_2849.yaml_relaxed.cif,-0.0011738576,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbSb3_2849.yaml_relaxed.cif,0.04049942,llama2_70B_0.7_1.0_RbSb3_2849.yaml,5.0,1.7320508075688772
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LLaMA2-70B,llama2_70B_0.7_1.0_Mn6Sn13_2620.yaml_relaxed.cif,0.0006733425,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn6Sn13_2620.yaml_relaxed.cif,0.022055373,llama2_70B_0.7_1.0_Mn6Sn13_2620.yaml,4.842105263157895,2.660889402055692
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LLaMA2-70B,llama2_70B_0.7_1.0_SmPt3_2583.yaml_relaxed.cif,-0.0009019263,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SmPt3_2583.yaml_relaxed.cif,-0.8736367,llama2_70B_0.7_1.0_SmPt3_2583.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn4Sn_3034.yaml_relaxed.cif,-0.0018948689,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn4Sn_3034.yaml_relaxed.cif,1.7384197,llama2_70B_0.7_1.0_Mn4Sn_3034.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Sr3Zn_3587.yaml_relaxed.cif,-0.0020485073,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr3Zn_3587.yaml_relaxed.cif,0.031664357,llama2_70B_0.7_1.0_Sr3Zn_3587.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Pm2ZnGe_3418.yaml_relaxed.cif,-0.00040443987,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Pm2ZnGe_3418.yaml_relaxed.cif,-0.58200985,llama2_70B_0.7_1.0_Pm2ZnGe_3418.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NdCuPt2_2732.yaml_relaxed.cif,-0.00082118437,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdCuPt2_2732.yaml_relaxed.cif,-0.8214519,llama2_70B_0.7_1.0_NdCuPt2_2732.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_1.0_ThSnF6_3420.yaml_relaxed.cif,0.9993181,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ThSnF6_3420.yaml_relaxed.cif,-3.772259,llama2_70B_0.7_1.0_ThSnF6_3420.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3IrO4_3505.yaml_relaxed.cif,0.9934757,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3IrO4_3505.yaml_relaxed.cif,-1.5427138,llama2_70B_0.7_1.0_Mn3IrO4_3505.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NaSrO3_3383.yaml_relaxed.cif,0.0004570186,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaSrO3_3383.yaml_relaxed.cif,-1.4480473,llama2_70B_0.7_1.0_NaSrO3_3383.yaml,5.6,0.7999999999999999
LLaMA2-70B,llama2_70B_0.7_1.0_Sc3InO8_3160.yaml_relaxed.cif,1.0005535,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sc3InO8_3160.yaml_relaxed.cif,-2.6601217,llama2_70B_0.7_1.0_Sc3InO8_3160.yaml,3.25,2.0052015692526606
LLaMA2-70B,llama2_70B_0.7_1.0_TaV3O8_3244.yaml_relaxed.cif,0.9999504,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TaV3O8_3244.yaml_relaxed.cif,-2.7174914,llama2_70B_0.7_1.0_TaV3O8_3244.yaml,3.4166666666666665,1.4409680388158819
LLaMA2-70B,llama2_70B_0.7_1.0_NdCN_2816.yaml_relaxed.cif,1.0001763,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdCN_2816.yaml_relaxed.cif,-0.85723615,llama2_70B_0.7_1.0_NdCN_2816.yaml,1.8333333333333333,0.6871842709362769
LLaMA2-70B,llama2_70B_0.7_1.0_TmN4_2967.yaml_relaxed.cif,0.99833703,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TmN4_2967.yaml_relaxed.cif,-0.74562263,llama2_70B_0.7_1.0_TmN4_2967.yaml,2.8,3.6
LLaMA2-70B,llama2_70B_0.7_1.0_YMn5_3686.yaml_relaxed.cif,-0.0023364201,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YMn5_3686.yaml_relaxed.cif,-0.020684168,llama2_70B_0.7_1.0_YMn5_3686.yaml,4.777777777777778,1.511274500970605
LLaMA2-70B,llama2_70B_0.7_1.0_Rb(PS)2_3153.yaml_relaxed.cif,1.0002582,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb(PS)2_3153.yaml_relaxed.cif,-0.94096255,llama2_70B_0.7_1.0_Rb(PS)2_3153.yaml,2.4,1.3564659966250538
LLaMA2-70B,llama2_70B_0.7_1.0_Sc3Ga_2664.yaml_relaxed.cif,-0.0013257414,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sc3Ga_2664.yaml_relaxed.cif,-0.34009707,llama2_70B_0.7_1.0_Sc3Ga_2664.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zn2Cu_3703.yaml_relaxed.cif,-0.0011886694,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Zn2Cu_3703.yaml_relaxed.cif,-0.0914988,llama2_70B_0.7_1.0_Zn2Cu_3703.yaml,11.833333333333334,0.372677996249965
LLaMA2-70B,llama2_70B_0.7_1.0_TaGeIr2_3592.yaml_relaxed.cif,5.5365264e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TaGeIr2_3592.yaml_relaxed.cif,-0.49564445,llama2_70B_0.7_1.0_TaGeIr2_3592.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_1.0_Nd2MnWO6_2894.yaml_relaxed.cif,1.0012457,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd2MnWO6_2894.yaml_relaxed.cif,-2.922743,llama2_70B_0.7_1.0_Nd2MnWO6_2894.yaml,3.2,1.9390719429665315
LLaMA2-70B,llama2_70B_0.7_1.0_Y3Cd_3692.yaml_relaxed.cif,-0.000711143,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y3Cd_3692.yaml_relaxed.cif,-0.12628715,llama2_70B_0.7_1.0_Y3Cd_3692.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NaCr3O4_2974.yaml_relaxed.cif,0.99571085,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaCr3O4_2974.yaml_relaxed.cif,-1.9514306,llama2_70B_0.7_1.0_NaCr3O4_2974.yaml,4.0,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_1.0_Ta3P_2667.yaml_relaxed.cif,0.00019475818,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ta3P_2667.yaml_relaxed.cif,-0.42235297,llama2_70B_0.7_1.0_Ta3P_2667.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnF5_3353.yaml_relaxed.cif,0.9926207,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnF5_3353.yaml_relaxed.cif,-2.018367,llama2_70B_0.7_1.0_MnF5_3353.yaml,1.6666666666666667,1.4907119849998596
LLaMA2-70B,llama2_70B_0.7_1.0_NdYGa2_3689.yaml_relaxed.cif,-0.0008094758,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdYGa2_3689.yaml_relaxed.cif,-0.63036966,llama2_70B_0.7_1.0_NdYGa2_3689.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_SrMo2O5_2778.yaml_relaxed.cif,0.000891082,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrMo2O5_2778.yaml_relaxed.cif,-1.5233566,llama2_70B_0.7_1.0_SrMo2O5_2778.yaml,3.25,1.3919410907075054
LLaMA2-70B,llama2_70B_0.7_1.0_Nb3Pd_3325.yaml_relaxed.cif,0.00085119903,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nb3Pd_3325.yaml_relaxed.cif,-0.021627888,llama2_70B_0.7_1.0_Nb3Pd_3325.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_TmSb2_3538.yaml_relaxed.cif,-0.0005392246,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TmSb2_3538.yaml_relaxed.cif,-0.745831,llama2_70B_0.7_1.0_TmSb2_3538.yaml,6.0,1.4142135623730951
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LLaMA2-70B,llama2_70B_0.7_1.0_ThSe_3508.yaml_relaxed.cif,0.0001521036,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ThSe_3508.yaml_relaxed.cif,-1.5431333,llama2_70B_0.7_1.0_ThSe_3508.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_RbCuF4_2815.yaml_relaxed.cif,0.99831223,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbCuF4_2815.yaml_relaxed.cif,-2.2616613,llama2_70B_0.7_1.0_RbCuF4_2815.yaml,2.4444444444444446,2.1914536581462243
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LLaMA2-70B,llama2_70B_0.7_1.0_Rb2LiInI6_2812.yaml_relaxed.cif,0.99911404,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2LiInI6_2812.yaml_relaxed.cif,-1.2376173,llama2_70B_0.7_1.0_Rb2LiInI6_2812.yaml,3.2,2.6381811916545836
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LLaMA2-70B,llama2_70B_0.7_1.0_Nd3TlO4_2818.yaml_relaxed.cif,0.9997076,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd3TlO4_2818.yaml_relaxed.cif,-2.6391659,llama2_70B_0.7_1.0_Nd3TlO4_2818.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_Sm2Ni6C_2671.yaml_relaxed.cif,-0.0006339364,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sm2Ni6C_2671.yaml_relaxed.cif,-0.19644877,llama2_70B_0.7_1.0_Sm2Ni6C_2671.yaml,2.888888888888889,2.078698548207745
LLaMA2-70B,llama2_70B_0.7_1.0_Ti2NiRh_3267.yaml_relaxed.cif,-0.0010311119,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti2NiRh_3267.yaml_relaxed.cif,-0.5886749,llama2_70B_0.7_1.0_Ti2NiRh_3267.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnFeSn2_2690.yaml_relaxed.cif,1.42119825e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnFeSn2_2690.yaml_relaxed.cif,0.20030344,llama2_70B_0.7_1.0_MnFeSn2_2690.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ti2OF_3455.yaml_relaxed.cif,0.0005473122,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti2OF_3455.yaml_relaxed.cif,-2.3076904,llama2_70B_0.7_1.0_Ti2OF_3455.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_MnSnO2_3279.yaml_relaxed.cif,1.0003623,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnSnO2_3279.yaml_relaxed.cif,-1.7965751,llama2_70B_0.7_1.0_MnSnO2_3279.yaml,3.5,0.5
LLaMA2-70B,llama2_70B_0.7_1.0_VClO3_3067.yaml_relaxed.cif,0.9989146,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_VClO3_3067.yaml_relaxed.cif,-1.5190092,llama2_70B_0.7_1.0_VClO3_3067.yaml,1.7,1.1874342087037917
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LLaMA2-70B,llama2_70B_0.7_1.0_Tb3PbO8_3038.yaml_relaxed.cif,1.000545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb3PbO8_3038.yaml_relaxed.cif,-2.7216048,llama2_70B_0.7_1.0_Tb3PbO8_3038.yaml,4.166666666666667,1.6749792701868151
LLaMA2-70B,llama2_70B_0.7_1.0_Sr2IrO6_3084.yaml_relaxed.cif,-0.0010388754,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2IrO6_3084.yaml_relaxed.cif,-2.1276953,llama2_70B_0.7_1.0_Sr2IrO6_3084.yaml,2.4444444444444446,2.060804110110156
LLaMA2-70B,llama2_70B_0.7_1.0_Zn3Hg_3479.yaml_relaxed.cif,-0.0009437613,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Zn3Hg_3479.yaml_relaxed.cif,0.03664781,llama2_70B_0.7_1.0_Zn3Hg_3479.yaml,5.5,0.5
LLaMA2-70B,llama2_70B_0.7_1.0_Na3MnO4_2910.yaml_relaxed.cif,0.99568,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na3MnO4_2910.yaml_relaxed.cif,-1.4057198,llama2_70B_0.7_1.0_Na3MnO4_2910.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Tb3AlN_2758.yaml_relaxed.cif,-0.0004968941,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb3AlN_2758.yaml_relaxed.cif,-0.96576786,llama2_70B_0.7_1.0_Tb3AlN_2758.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_YBi3_3645.yaml_relaxed.cif,-0.00016272813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YBi3_3645.yaml_relaxed.cif,-0.159395,llama2_70B_0.7_1.0_YBi3_3645.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_1.0_NdSi2N_3339.yaml_relaxed.cif,0.9950367,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdSi2N_3339.yaml_relaxed.cif,-0.800521,llama2_70B_0.7_1.0_NdSi2N_3339.yaml,2.75,0.82915619758885
LLaMA2-70B,llama2_70B_0.7_1.0_Pt3O2_3530.yaml_relaxed.cif,-0.0022934899,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Pt3O2_3530.yaml_relaxed.cif,-0.4432391,llama2_70B_0.7_1.0_Pt3O2_3530.yaml,2.4,0.48989794855663565
LLaMA2-70B,llama2_70B_0.7_1.0_SrSn_3172.yaml_relaxed.cif,7.7322125e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrSn_3172.yaml_relaxed.cif,-0.64484036,llama2_70B_0.7_1.0_SrSn_3172.yaml,10.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Y2InSn_2841.yaml_relaxed.cif,-0.00016884133,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y2InSn_2841.yaml_relaxed.cif,-0.64283985,llama2_70B_0.7_1.0_Y2InSn_2841.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_TmBPd2_2957.yaml_relaxed.cif,-0.000511311,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TmBPd2_2957.yaml_relaxed.cif,-0.7633295,llama2_70B_0.7_1.0_TmBPd2_2957.yaml,4.0,2.449489742783178
LLaMA2-70B,llama2_70B_0.7_1.0_TlV3_3648.yaml_relaxed.cif,-0.00039986894,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TlV3_3648.yaml_relaxed.cif,0.40969762,llama2_70B_0.7_1.0_TlV3_3648.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MgSbAu2_3556.yaml_relaxed.cif,-0.0003881082,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgSbAu2_3556.yaml_relaxed.cif,-0.29547018,llama2_70B_0.7_1.0_MgSbAu2_3556.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Nd3Ni4_3201.yaml_relaxed.cif,-0.00017499551,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd3Ni4_3201.yaml_relaxed.cif,-0.30885103,llama2_70B_0.7_1.0_Nd3Ni4_3201.yaml,4.0,1.9639610121239315
LLaMA2-70B,llama2_70B_0.7_1.0_TaCu3_3606.yaml_relaxed.cif,-0.0001084581,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TaCu3_3606.yaml_relaxed.cif,-0.046523347,llama2_70B_0.7_1.0_TaCu3_3606.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sm2Zr21_3447.yaml_relaxed.cif,0.00045141578,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sm2Zr21_3447.yaml_relaxed.cif,0.02545026,llama2_70B_0.7_1.0_Sm2Zr21_3447.yaml,6.521739130434782,2.8570213314689843
LLaMA2-70B,llama2_70B_0.7_1.0_MgSe_3567.yaml_relaxed.cif,0.9992794,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgSe_3567.yaml_relaxed.cif,-0.6808604,llama2_70B_0.7_1.0_MgSe_3567.yaml,3.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnCoO2_3071.yaml_relaxed.cif,1.0002195,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnCoO2_3071.yaml_relaxed.cif,-1.5543355,llama2_70B_0.7_1.0_MnCoO2_3071.yaml,3.75,0.4330127018922193
LLaMA2-70B,llama2_70B_0.7_1.0_VCN_3149.yaml_relaxed.cif,-0.00081324205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_VCN_3149.yaml_relaxed.cif,-0.41676804,llama2_70B_0.7_1.0_VCN_3149.yaml,2.3333333333333335,1.247219128924647
LLaMA2-70B,llama2_70B_0.7_1.0_Th3Cu_3303.yaml_relaxed.cif,0.000764668,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Th3Cu_3303.yaml_relaxed.cif,0.66799736,llama2_70B_0.7_1.0_Th3Cu_3303.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_V3NiN6_3431.yaml_relaxed.cif,-0.0011154748,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_V3NiN6_3431.yaml_relaxed.cif,-0.31020933,llama2_70B_0.7_1.0_V3NiN6_3431.yaml,2.3,1.1874342087037917
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2ReRh_3459.yaml_relaxed.cif,-0.0025209226,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2ReRh_3459.yaml_relaxed.cif,-0.045113713,llama2_70B_0.7_1.0_Mn2ReRh_3459.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_ZnCu2F_3269.yaml_relaxed.cif,8.799881e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ZnCu2F_3269.yaml_relaxed.cif,-0.57270396,llama2_70B_0.7_1.0_ZnCu2F_3269.yaml,10.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2Si2Ir5_2928.yaml_relaxed.cif,0.0012848601,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2Si2Ir5_2928.yaml_relaxed.cif,-0.28557616,llama2_70B_0.7_1.0_Rb2Si2Ir5_2928.yaml,4.166666666666667,1.2133516482134197
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2MnPF6_3359.yaml_relaxed.cif,0.0016533248,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2MnPF6_3359.yaml_relaxed.cif,-2.8232772,llama2_70B_0.7_1.0_Rb2MnPF6_3359.yaml,3.7,4.313930922024599
LLaMA2-70B,llama2_70B_0.7_1.0_Na2CdCoO6_3635.yaml_relaxed.cif,0.00014325231,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na2CdCoO6_3635.yaml_relaxed.cif,-1.1458907,llama2_70B_0.7_1.0_Na2CdCoO6_3635.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_1.0_Tm3PdO4_3147.yaml_relaxed.cif,8.507073e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tm3PdO4_3147.yaml_relaxed.cif,-3.0293608,llama2_70B_0.7_1.0_Tm3PdO4_3147.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_YAs_3743.yaml_relaxed.cif,-0.0029326081,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YAs_3743.yaml_relaxed.cif,-1.5109425,llama2_70B_0.7_1.0_YAs_3743.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_PrGdO3_3274.yaml_relaxed.cif,0.99997985,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PrGdO3_3274.yaml_relaxed.cif,-2.6015942,llama2_70B_0.7_1.0_PrGdO3_3274.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_V3GeN_2605.yaml_relaxed.cif,-0.0005701333,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_V3GeN_2605.yaml_relaxed.cif,-0.8142891,llama2_70B_0.7_1.0_V3GeN_2605.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_TeRu_3408.yaml_relaxed.cif,0.00062702596,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TeRu_3408.yaml_relaxed.cif,-0.20762311,llama2_70B_0.7_1.0_TeRu_3408.yaml,6.333333333333333,1.9720265943665387
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LLaMA2-70B,llama2_70B_0.7_1.0_Sn2Pd5_3195.yaml_relaxed.cif,0.00026541948,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sn2Pd5_3195.yaml_relaxed.cif,-0.51550937,llama2_70B_0.7_1.0_Sn2Pd5_3195.yaml,10.571428571428571,0.7284313590846835
LLaMA2-70B,llama2_70B_0.7_1.0_NdPd2_3427.yaml_relaxed.cif,-1.4841557e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdPd2_3427.yaml_relaxed.cif,-0.83846295,llama2_70B_0.7_1.0_NdPd2_3427.yaml,7.166666666666667,0.6871842709362768
LLaMA2-70B,llama2_70B_0.7_1.0_Ni3O2_2869.yaml_relaxed.cif,-0.00017238781,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ni3O2_2869.yaml_relaxed.cif,-0.5941259,llama2_70B_0.7_1.0_Ni3O2_2869.yaml,3.6,1.019803902718557
LLaMA2-70B,llama2_70B_0.7_1.0_NiF_3390.yaml_relaxed.cif,1.0010741,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NiF_3390.yaml_relaxed.cif,-1.374924,llama2_70B_0.7_1.0_NiF_3390.yaml,3.0,1.1726039399558574
LLaMA2-70B,llama2_70B_0.7_1.0_TlSeS2_3276.yaml_relaxed.cif,1.0013733,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TlSeS2_3276.yaml_relaxed.cif,-0.49400634,llama2_70B_0.7_1.0_TlSeS2_3276.yaml,3.0,1.8708286933869707
LLaMA2-70B,llama2_70B_0.7_1.0_Tm2HgPt_2517.yaml_relaxed.cif,-0.00079168007,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tm2HgPt_2517.yaml_relaxed.cif,-0.8564607,llama2_70B_0.7_1.0_Tm2HgPt_2517.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_YbCd4_3198.yaml_relaxed.cif,-0.0025642551,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YbCd4_3198.yaml_relaxed.cif,-0.00057664514,llama2_70B_0.7_1.0_YbCd4_3198.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Ni5Sn3_3334.yaml_relaxed.cif,0.00059392303,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ni5Sn3_3334.yaml_relaxed.cif,-0.054014847,llama2_70B_0.7_1.0_Ni5Sn3_3334.yaml,9.0,3.1622776601683795
LLaMA2-70B,llama2_70B_0.7_1.0_Na2MgTiF6_3615.yaml_relaxed.cif,0.9940964,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na2MgTiF6_3615.yaml_relaxed.cif,-3.3184304,llama2_70B_0.7_1.0_Na2MgTiF6_3615.yaml,3.4,1.7435595774162693
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3CoS8_2855.yaml_relaxed.cif,0.0037617907,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3CoS8_2855.yaml_relaxed.cif,-0.7880225,llama2_70B_0.7_1.0_Mn3CoS8_2855.yaml,4.0,1.4719601443879744
LLaMA2-70B,llama2_70B_0.7_1.0_SnSbRh_3609.yaml_relaxed.cif,1.3209879e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SnSbRh_3609.yaml_relaxed.cif,0.104341984,llama2_70B_0.7_1.0_SnSbRh_3609.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_1.0_Sr3Tb_3493.yaml_relaxed.cif,-0.0011556409,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr3Tb_3493.yaml_relaxed.cif,0.18393472,llama2_70B_0.7_1.0_Sr3Tb_3493.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_TbGd(CuO3)2_3488.yaml_relaxed.cif,-0.0009645559,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TbGd(CuO3)2_3488.yaml_relaxed.cif,-2.339116,llama2_70B_0.7_1.0_TbGd(CuO3)2_3488.yaml,3.0,1.5491933384829668
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LLaMA2-70B,llama2_70B_0.7_1.0_TmCdP_3482.yaml_relaxed.cif,0.9971291,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TmCdP_3482.yaml_relaxed.cif,-0.84649336,llama2_70B_0.7_1.0_TmCdP_3482.yaml,3.5,1.5545631755148024
LLaMA2-70B,llama2_70B_0.7_1.0_Sr2RuAu_3104.yaml_relaxed.cif,-0.0012541562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2RuAu_3104.yaml_relaxed.cif,-0.022356644,llama2_70B_0.7_1.0_Sr2RuAu_3104.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Pm2Ni3_3644.yaml_relaxed.cif,-0.0014946312,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Pm2Ni3_3644.yaml_relaxed.cif,0.85761774,llama2_70B_0.7_1.0_Pm2Ni3_3644.yaml,3.2,1.6
LLaMA2-70B,llama2_70B_0.7_1.0_U3Tc_2786.yaml_relaxed.cif,0.00080991536,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_U3Tc_2786.yaml_relaxed.cif,0.09252375,llama2_70B_0.7_1.0_U3Tc_2786.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_PmPt_2970.yaml_relaxed.cif,-0.000897415,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PmPt_2970.yaml_relaxed.cif,-1.0784397,llama2_70B_0.7_1.0_PmPt_2970.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Tb2GaCu_3747.yaml_relaxed.cif,-0.0012105219,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb2GaCu_3747.yaml_relaxed.cif,-0.397457,llama2_70B_0.7_1.0_Tb2GaCu_3747.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Rh5W3_3537.yaml_relaxed.cif,-0.0016096607,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rh5W3_3537.yaml_relaxed.cif,-0.24720195,llama2_70B_0.7_1.0_Rh5W3_3537.yaml,9.875,2.2325713874364688
LLaMA2-70B,llama2_70B_0.7_1.0_Nd(GdGa)2_2570.yaml_relaxed.cif,-0.00070982426,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd(GdGa)2_2570.yaml_relaxed.cif,-0.4621624,llama2_70B_0.7_1.0_Nd(GdGa)2_2570.yaml,2.8,1.8330302779823358
LLaMA2-70B,llama2_70B_0.7_1.0_SnTe_2658.yaml_relaxed.cif,0.00092522055,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SnTe_2658.yaml_relaxed.cif,-0.062196873,llama2_70B_0.7_1.0_SnTe_2658.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_YCuSn3_3218.yaml_relaxed.cif,0.00044388324,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YCuSn3_3218.yaml_relaxed.cif,-0.28241837,llama2_70B_0.7_1.0_YCuSn3_3218.yaml,7.2,0.9797958971132713
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2PdOF2_3548.yaml_relaxed.cif,-0.0032331795,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2PdOF2_3548.yaml_relaxed.cif,-2.0009646,llama2_70B_0.7_1.0_Rb2PdOF2_3548.yaml,3.6666666666666665,2.560381915956203
LLaMA2-70B,llama2_70B_0.7_1.0_Y3ThO7_3215.yaml_relaxed.cif,1.0002713,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y3ThO7_3215.yaml_relaxed.cif,-3.522179,llama2_70B_0.7_1.0_Y3ThO7_3215.yaml,3.0,1.2060453783110545
LLaMA2-70B,llama2_70B_0.7_1.0_Nd2Sn_2807.yaml_relaxed.cif,0.00068768486,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd2Sn_2807.yaml_relaxed.cif,-0.6130227,llama2_70B_0.7_1.0_Nd2Sn_2807.yaml,6.666666666666667,2.0548046676563256
LLaMA2-70B,llama2_70B_0.7_1.0_Sn3Te_2548.yaml_relaxed.cif,0.00051171705,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sn3Te_2548.yaml_relaxed.cif,0.1489523,llama2_70B_0.7_1.0_Sn3Te_2548.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_SrTaO4_2874.yaml_relaxed.cif,0.9989463,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrTaO4_2874.yaml_relaxed.cif,-3.0213337,llama2_70B_0.7_1.0_SrTaO4_2874.yaml,2.1666666666666665,1.5986105077709065
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3AsO6_3019.yaml_relaxed.cif,1.00035,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3AsO6_3019.yaml_relaxed.cif,-1.8247097,llama2_70B_0.7_1.0_Mn3AsO6_3019.yaml,3.2,1.1661903789690602
LLaMA2-70B,llama2_70B_0.7_1.0_MgCuPt2_2687.yaml_relaxed.cif,-0.0008752346,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgCuPt2_2687.yaml_relaxed.cif,-0.53104734,llama2_70B_0.7_1.0_MgCuPt2_2687.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_TbGaO3_3120.yaml_relaxed.cif,0.99486065,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TbGaO3_3120.yaml_relaxed.cif,-2.9629216,llama2_70B_0.7_1.0_TbGaO3_3120.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_SbS_2922.yaml_relaxed.cif,0.99787533,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SbS_2922.yaml_relaxed.cif,-0.34311745,llama2_70B_0.7_1.0_SbS_2922.yaml,1.5,0.5773502691896257
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LLaMA2-70B,llama2_70B_0.7_1.0_TiCuN3_3134.yaml_relaxed.cif,0.0030571334,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TiCuN3_3134.yaml_relaxed.cif,0.5744182,llama2_70B_0.7_1.0_TiCuN3_3134.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_1.0_Sm3MnO8_2544.yaml_relaxed.cif,0.00076653063,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sm3MnO8_2544.yaml_relaxed.cif,-2.4873197,llama2_70B_0.7_1.0_Sm3MnO8_2544.yaml,2.1666666666666665,1.3437096247164249
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LLaMA2-70B,llama2_70B_0.7_1.0_MgCuF6_3552.yaml_relaxed.cif,1.0018717,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgCuF6_3552.yaml_relaxed.cif,-2.329755,llama2_70B_0.7_1.0_MgCuF6_3552.yaml,2.5,1.8027756377319946
LLaMA2-70B,llama2_70B_0.7_1.0_Yb2NiPt_2701.yaml_relaxed.cif,-0.0010642447,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Yb2NiPt_2701.yaml_relaxed.cif,-0.7252296,llama2_70B_0.7_1.0_Yb2NiPt_2701.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Na2SnBO6_2721.yaml_relaxed.cif,1.0010933,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na2SnBO6_2721.yaml_relaxed.cif,-1.9812299,llama2_70B_0.7_1.0_Na2SnBO6_2721.yaml,2.0,1.2649110640673518
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2InS_3676.yaml_relaxed.cif,0.99446714,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2InS_3676.yaml_relaxed.cif,-0.6966785,llama2_70B_0.7_1.0_Rb2InS_3676.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_V2NiSn_3108.yaml_relaxed.cif,-0.00031088293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_V2NiSn_3108.yaml_relaxed.cif,0.031884357,llama2_70B_0.7_1.0_V2NiSn_3108.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Tb5Tm2_3182.yaml_relaxed.cif,-0.001299385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb5Tm2_3182.yaml_relaxed.cif,0.045076996,llama2_70B_0.7_1.0_Tb5Tm2_3182.yaml,8.5,1.9910514092523364
LLaMA2-70B,llama2_70B_0.7_1.0_Nd3Sn4_2703.yaml_relaxed.cif,0.0006755367,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd3Sn4_2703.yaml_relaxed.cif,-0.6976769,llama2_70B_0.7_1.0_Nd3Sn4_2703.yaml,8.0,1.0690449676496976
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LLaMA2-70B,llama2_70B_0.7_1.0_ScPbO2_3148.yaml_relaxed.cif,0.017393142,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ScPbO2_3148.yaml_relaxed.cif,-2.7950807,llama2_70B_0.7_1.0_ScPbO2_3148.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_1.0_Sr2MoO6_2748.yaml_relaxed.cif,0.9994894,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2MoO6_2748.yaml_relaxed.cif,-2.2175272,llama2_70B_0.7_1.0_Sr2MoO6_2748.yaml,2.1666666666666665,1.4624940645653537
LLaMA2-70B,llama2_70B_0.7_1.0_Y2P_3616.yaml_relaxed.cif,-0.0023919567,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y2P_3616.yaml_relaxed.cif,-1.1955783,llama2_70B_0.7_1.0_Y2P_3616.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2O2F_2885.yaml_relaxed.cif,0.007327486,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2O2F_2885.yaml_relaxed.cif,-2.220846,llama2_70B_0.7_1.0_Mn2O2F_2885.yaml,3.4,0.48989794855663565
LLaMA2-70B,llama2_70B_0.7_1.0_Y2AgPt_2586.yaml_relaxed.cif,-0.00097128004,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y2AgPt_2586.yaml_relaxed.cif,-0.7879052,llama2_70B_0.7_1.0_Y2AgPt_2586.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ti2HgAu_2591.yaml_relaxed.cif,-0.00063549355,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti2HgAu_2591.yaml_relaxed.cif,-0.1856345,llama2_70B_0.7_1.0_Ti2HgAu_2591.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_V3CoC_3564.yaml_relaxed.cif,-0.0008371696,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_V3CoC_3564.yaml_relaxed.cif,-0.28490895,llama2_70B_0.7_1.0_V3CoC_3564.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_MnVO4_3301.yaml_relaxed.cif,0.99673223,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnVO4_3301.yaml_relaxed.cif,-2.0908244,llama2_70B_0.7_1.0_MnVO4_3301.yaml,2.0,0.9128709291752769
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LLaMA2-70B,llama2_70B_0.7_1.0_YAlNi_3559.yaml_relaxed.cif,-6.549433e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YAlNi_3559.yaml_relaxed.cif,-0.52599406,llama2_70B_0.7_1.0_YAlNi_3559.yaml,4.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_1.0_Rb3Ti2O6_3041.yaml_relaxed.cif,0.9989859,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb3Ti2O6_3041.yaml_relaxed.cif,-2.481711,llama2_70B_0.7_1.0_Rb3Ti2O6_3041.yaml,1.8181818181818181,1.0285189544531599
LLaMA2-70B,llama2_70B_0.7_1.0_VSe2_3389.yaml_relaxed.cif,-0.0004619211,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_VSe2_3389.yaml_relaxed.cif,-0.77149713,llama2_70B_0.7_1.0_VSe2_3389.yaml,3.111111111111111,0.9938079899999066
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LLaMA2-70B,llama2_70B_0.7_1.0_Mn3PtC_2873.yaml_relaxed.cif,-0.00280267,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3PtC_2873.yaml_relaxed.cif,-0.2405372,llama2_70B_0.7_1.0_Mn3PtC_2873.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Pm2CuSn2_2523.yaml_relaxed.cif,0.00049925596,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Pm2CuSn2_2523.yaml_relaxed.cif,-0.5119008,llama2_70B_0.7_1.0_Pm2CuSn2_2523.yaml,8.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_1.0_Sr2MgW_2752.yaml_relaxed.cif,0.00012630224,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2MgW_2752.yaml_relaxed.cif,1.0289327,llama2_70B_0.7_1.0_Sr2MgW_2752.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_SrWF6_2793.yaml_relaxed.cif,1.0011503,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrWF6_2793.yaml_relaxed.cif,-3.3887599,llama2_70B_0.7_1.0_SrWF6_2793.yaml,2.25,2.165063509461097
LLaMA2-70B,llama2_70B_0.7_1.0_Mn3F2_3002.yaml_relaxed.cif,1.0002203,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn3F2_3002.yaml_relaxed.cif,-1.6220666,llama2_70B_0.7_1.0_Mn3F2_3002.yaml,2.4,2.0591260281973995
LLaMA2-70B,llama2_70B_0.7_1.0_Y4Ho4O15_2805.yaml_relaxed.cif,1.000554,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y4Ho4O15_2805.yaml_relaxed.cif,-3.374888,llama2_70B_0.7_1.0_Y4Ho4O15_2805.yaml,3.130434782608696,1.4235396124995565
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3TiF8_2980.yaml_relaxed.cif,1.0012369,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mg3TiF8_2980.yaml_relaxed.cif,-3.603291,llama2_70B_0.7_1.0_Mg3TiF8_2980.yaml,3.6666666666666665,1.3743685418725535
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3UF6_3204.yaml_relaxed.cif,0.33464795,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mg3UF6_3204.yaml_relaxed.cif,-3.1757965,llama2_70B_0.7_1.0_Mg3UF6_3204.yaml,2.5,1.4317821063276353
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LLaMA2-70B,llama2_70B_0.7_1.0_Tm3Se_3192.yaml_relaxed.cif,-0.00028275698,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tm3Se_3192.yaml_relaxed.cif,-0.5802861,llama2_70B_0.7_1.0_Tm3Se_3192.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NaInPd_3257.yaml_relaxed.cif,-0.0012973212,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaInPd_3257.yaml_relaxed.cif,-0.3452376,llama2_70B_0.7_1.0_NaInPd_3257.yaml,8.0,4.242640687119285
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LLaMA2-70B,llama2_70B_0.7_1.0_P2Pt3_3130.yaml_relaxed.cif,-0.0021353178,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_P2Pt3_3130.yaml_relaxed.cif,-0.51747614,llama2_70B_0.7_1.0_P2Pt3_3130.yaml,3.2,0.9797958971132712
LLaMA2-70B,llama2_70B_0.7_1.0_MnSnSb_3543.yaml_relaxed.cif,-6.917864e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnSnSb_3543.yaml_relaxed.cif,0.2292625,llama2_70B_0.7_1.0_MnSnSb_3543.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_0.7_1.0_MgSe2_3152.yaml_relaxed.cif,0.9984082,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgSe2_3152.yaml_relaxed.cif,-0.81280077,llama2_70B_0.7_1.0_MgSe2_3152.yaml,3.0833333333333335,1.3202482931462383
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LLaMA2-70B,llama2_70B_0.7_1.0_Ta2CrW_2684.yaml_relaxed.cif,0.0002622269,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ta2CrW_2684.yaml_relaxed.cif,-0.117202595,llama2_70B_0.7_1.0_Ta2CrW_2684.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sr12Ru7S8_3637.yaml_relaxed.cif,0.0030396804,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr12Ru7S8_3637.yaml_relaxed.cif,-1.1895229,llama2_70B_0.7_1.0_Sr12Ru7S8_3637.yaml,3.4074074074074074,1.446816665527749
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LLaMA2-70B,llama2_70B_0.7_1.0_Sr3Th_3726.yaml_relaxed.cif,0.0001805909,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr3Th_3726.yaml_relaxed.cif,0.46931556,llama2_70B_0.7_1.0_Sr3Th_3726.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Nd3N2_2598.yaml_relaxed.cif,0.9979185,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd3N2_2598.yaml_relaxed.cif,-1.2098173,llama2_70B_0.7_1.0_Nd3N2_2598.yaml,4.0,1.0954451150103321
LLaMA2-70B,llama2_70B_0.7_1.0_YV3O8_2744.yaml_relaxed.cif,0.9985354,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YV3O8_2744.yaml_relaxed.cif,-2.4331064,llama2_70B_0.7_1.0_YV3O8_2744.yaml,2.0,0.9128709291752769
LLaMA2-70B,llama2_70B_0.7_1.0_NaTm3_2829.yaml_relaxed.cif,-0.00058460236,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaTm3_2829.yaml_relaxed.cif,0.40093568,llama2_70B_0.7_1.0_NaTm3_2829.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sc3Mn_3748.yaml_relaxed.cif,-0.0017093159,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sc3Mn_3748.yaml_relaxed.cif,0.11803919,llama2_70B_0.7_1.0_Sc3Mn_3748.yaml,4.5,4.330127018922194
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LLaMA2-70B,llama2_70B_0.7_1.0_PtW_3487.yaml_relaxed.cif,0.00045581535,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PtW_3487.yaml_relaxed.cif,-0.2794066,llama2_70B_0.7_1.0_PtW_3487.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Ti2VNi_2989.yaml_relaxed.cif,-0.00107795,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti2VNi_2989.yaml_relaxed.cif,-0.19949558,llama2_70B_0.7_1.0_Ti2VNi_2989.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Pm3O7_3131.yaml_relaxed.cif,0.0008796938,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Pm3O7_3131.yaml_relaxed.cif,-2.575622,llama2_70B_0.7_1.0_Pm3O7_3131.yaml,3.1,2.188606862823929
LLaMA2-70B,llama2_70B_0.7_1.0_V2CuO6_2724.yaml_relaxed.cif,0.9983877,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_V2CuO6_2724.yaml_relaxed.cif,-1.6806494,llama2_70B_0.7_1.0_V2CuO6_2724.yaml,2.0555555555555554,0.9702360664762767
LLaMA2-70B,llama2_70B_0.7_1.0_Na4Co_3092.yaml_relaxed.cif,-0.0008115545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na4Co_3092.yaml_relaxed.cif,0.37223694,llama2_70B_0.7_1.0_Na4Co_3092.yaml,5.55,2.290742237791062
LLaMA2-70B,llama2_70B_0.7_1.0_TbPdS2_2629.yaml_relaxed.cif,0.99934804,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TbPdS2_2629.yaml_relaxed.cif,-1.584405,llama2_70B_0.7_1.0_TbPdS2_2629.yaml,3.25,1.479019945774904
LLaMA2-70B,llama2_70B_0.7_1.0_Tb2NiSn_2978.yaml_relaxed.cif,-0.0003046468,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb2NiSn_2978.yaml_relaxed.cif,-0.4390255,llama2_70B_0.7_1.0_Tb2NiSn_2978.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn(SbO3)2_2762.yaml_relaxed.cif,0.9996569,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn(SbO3)2_2762.yaml_relaxed.cif,-1.3762988,llama2_70B_0.7_1.0_Mn(SbO3)2_2762.yaml,2.1666666666666665,1.118033988749895
LLaMA2-70B,llama2_70B_0.7_1.0_PmNi_3593.yaml_relaxed.cif,-0.0014469475,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PmNi_3593.yaml_relaxed.cif,-0.20489416,llama2_70B_0.7_1.0_PmNi_3593.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MgAs_2860.yaml_relaxed.cif,-0.0027488284,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgAs_2860.yaml_relaxed.cif,-0.45543727,llama2_70B_0.7_1.0_MgAs_2860.yaml,6.5,0.5
LLaMA2-70B,llama2_70B_0.7_1.0_RbSn_3078.yaml_relaxed.cif,0.0012767054,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbSn_3078.yaml_relaxed.cif,0.32585654,llama2_70B_0.7_1.0_RbSn_3078.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_P4Pt20N3_3392.yaml_relaxed.cif,-0.0019575804,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_P4Pt20N3_3392.yaml_relaxed.cif,-0.1633596,llama2_70B_0.7_1.0_P4Pt20N3_3392.yaml,2.962962962962963,2.545605967028086
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LLaMA2-70B,llama2_70B_0.7_1.0_TaCrO4_2782.yaml_relaxed.cif,0.9993509,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TaCrO4_2782.yaml_relaxed.cif,-2.9490683,llama2_70B_0.7_1.0_TaCrO4_2782.yaml,4.0,1.4142135623730951
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LLaMA2-70B,llama2_70B_0.7_1.0_Ta_3048.yaml_relaxed.cif,0.0006922968,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ta_3048.yaml_relaxed.cif,-0.0457737,llama2_70B_0.7_1.0_Ta_3048.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NdTmRh2_3423.yaml_relaxed.cif,-0.0008471757,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdTmRh2_3423.yaml_relaxed.cif,-0.8315401,llama2_70B_0.7_1.0_NdTmRh2_3423.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Pd6O_3354.yaml_relaxed.cif,-0.0009640604,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Pd6O_3354.yaml_relaxed.cif,-0.18143982,llama2_70B_0.7_1.0_Pd6O_3354.yaml,4.571428571428571,2.8464084064530395
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LLaMA2-70B,llama2_70B_0.7_1.0_RbDy2F8_3382.yaml_relaxed.cif,1.000743,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbDy2F8_3382.yaml_relaxed.cif,-3.8230217,llama2_70B_0.7_1.0_RbDy2F8_3382.yaml,3.227272727272727,2.3341694684486853
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LLaMA2-70B,llama2_70B_0.7_1.0_Y2Pt_3433.yaml_relaxed.cif,-0.00032803044,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y2Pt_3433.yaml_relaxed.cif,-0.8811606,llama2_70B_0.7_1.0_Y2Pt_3433.yaml,3.3333333333333335,1.3743685418725535
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LLaMA2-70B,llama2_70B_0.7_1.0_Ta2MnSe_3398.yaml_relaxed.cif,0.0008037351,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ta2MnSe_3398.yaml_relaxed.cif,0.43447855,llama2_70B_0.7_1.0_Ta2MnSe_3398.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_PmPtRh2_2904.yaml_relaxed.cif,-0.0020328984,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PmPtRh2_2904.yaml_relaxed.cif,-0.63494784,llama2_70B_0.7_1.0_PmPtRh2_2904.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_WN4_2958.yaml_relaxed.cif,0.0002374947,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_WN4_2958.yaml_relaxed.cif,0.8061265,llama2_70B_0.7_1.0_WN4_2958.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_YbAu5_2940.yaml_relaxed.cif,0.0003524199,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YbAu5_2940.yaml_relaxed.cif,-0.48288828,llama2_70B_0.7_1.0_YbAu5_2940.yaml,8.958333333333334,1.5405401289446792
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LLaMA2-70B,llama2_70B_0.7_1.0_PmGa2_2593.yaml_relaxed.cif,-0.0006292276,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PmGa2_2593.yaml_relaxed.cif,-0.5965105,llama2_70B_0.7_1.0_PmGa2_2593.yaml,6.0,4.242640687119285
LLaMA2-70B,llama2_70B_0.7_1.0_SrMn7_2589.yaml_relaxed.cif,-0.0036806054,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrMn7_2589.yaml_relaxed.cif,0.07933524,llama2_70B_0.7_1.0_SrMn7_2589.yaml,4.875,1.6909686573085854
LLaMA2-70B,llama2_70B_0.7_1.0_MgTi3_3015.yaml_relaxed.cif,0.0006567463,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgTi3_3015.yaml_relaxed.cif,0.0913938,llama2_70B_0.7_1.0_MgTi3_3015.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Sr2ScGeO6_3696.yaml_relaxed.cif,0.99879146,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sr2ScGeO6_3696.yaml_relaxed.cif,-3.0680087,llama2_70B_0.7_1.0_Sr2ScGeO6_3696.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Ti3Cl_3411.yaml_relaxed.cif,-0.0007804781,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti3Cl_3411.yaml_relaxed.cif,-0.6363046,llama2_70B_0.7_1.0_Ti3Cl_3411.yaml,7.5,2.598076211353316
LLaMA2-70B,llama2_70B_0.7_1.0_Sm7Sn5_3014.yaml_relaxed.cif,0.0003338866,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Sm7Sn5_3014.yaml_relaxed.cif,-0.6390975,llama2_70B_0.7_1.0_Sm7Sn5_3014.yaml,4.958333333333333,1.719475856830279
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LLaMA2-70B,llama2_70B_0.7_1.0_Tm2AlGa_3697.yaml_relaxed.cif,-7.761642e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tm2AlGa_3697.yaml_relaxed.cif,-0.5115473,llama2_70B_0.7_1.0_Tm2AlGa_3697.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_SrNb2O5_2707.yaml_relaxed.cif,0.0049458593,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrNb2O5_2707.yaml_relaxed.cif,-3.038554,llama2_70B_0.7_1.0_SrNb2O5_2707.yaml,3.25,1.6393596310755
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LLaMA2-70B,llama2_70B_0.7_1.0_PtSe_2880.yaml_relaxed.cif,0.99794436,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_PtSe_2880.yaml_relaxed.cif,-0.4764531,llama2_70B_0.7_1.0_PtSe_2880.yaml,4.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_Na3ReO4_3186.yaml_relaxed.cif,0.9476938,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na3ReO4_3186.yaml_relaxed.cif,-1.4895699,llama2_70B_0.7_1.0_Na3ReO4_3186.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_ZnC_3414.yaml_relaxed.cif,0.0031980015,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_ZnC_3414.yaml_relaxed.cif,0.6366626,llama2_70B_0.7_1.0_ZnC_3414.yaml,2.8333333333333335,1.1426091000668408
LLaMA2-70B,llama2_70B_0.7_1.0_Tc3Ru_3518.yaml_relaxed.cif,-0.0013311058,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tc3Ru_3518.yaml_relaxed.cif,0.0029727966,llama2_70B_0.7_1.0_Tc3Ru_3518.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnO4_2915.yaml_relaxed.cif,0.99701464,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnO4_2915.yaml_relaxed.cif,-0.9046699,llama2_70B_0.7_1.0_MnO4_2915.yaml,1.5,0.6708203932499369
LLaMA2-70B,llama2_70B_0.7_1.0_TaS_3535.yaml_relaxed.cif,-0.00048617274,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TaS_3535.yaml_relaxed.cif,-1.1379194,llama2_70B_0.7_1.0_TaS_3535.yaml,3.6666666666666665,0.4714045207910317
LLaMA2-70B,llama2_70B_0.7_1.0_Na3Pd2_3484.yaml_relaxed.cif,-0.0027488992,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Na3Pd2_3484.yaml_relaxed.cif,-0.13031238,llama2_70B_0.7_1.0_Na3Pd2_3484.yaml,4.95,1.2835497652993437
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3TaO7_2986.yaml_relaxed.cif,1.0009625,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mg3TaO7_2986.yaml_relaxed.cif,-2.44947,llama2_70B_0.7_1.0_Mg3TaO7_2986.yaml,2.8181818181818183,1.526623238522424
LLaMA2-70B,llama2_70B_0.7_1.0_NaCuO3_2789.yaml_relaxed.cif,0.0006037913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaCuO3_2789.yaml_relaxed.cif,-1.0718937,llama2_70B_0.7_1.0_NaCuO3_2789.yaml,2.6,1.6248076809271923
LLaMA2-70B,llama2_70B_0.7_1.0_Y3Pt13_3372.yaml_relaxed.cif,-0.0014911555,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y3Pt13_3372.yaml_relaxed.cif,-0.7390975,llama2_70B_0.7_1.0_Y3Pt13_3372.yaml,11.625,0.7806247497997998
LLaMA2-70B,llama2_70B_0.7_1.0_Ta3SnN_2876.yaml_relaxed.cif,0.0013961159,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ta3SnN_2876.yaml_relaxed.cif,-0.52024716,llama2_70B_0.7_1.0_Ta3SnN_2876.yaml,4.4,3.8781438859330635
LLaMA2-70B,llama2_70B_0.7_1.0_Nd2ZnAu_2718.yaml_relaxed.cif,-0.00048993155,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Nd2ZnAu_2718.yaml_relaxed.cif,-0.49749395,llama2_70B_0.7_1.0_Nd2ZnAu_2718.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_RbNi2(SO)2_3730.yaml_relaxed.cif,0.9989414,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbNi2(SO)2_3730.yaml_relaxed.cif,-0.95798504,llama2_70B_0.7_1.0_RbNi2(SO)2_3730.yaml,1.4285714285714286,1.0497813183356477
LLaMA2-70B,llama2_70B_0.7_1.0_Y3Al4_3523.yaml_relaxed.cif,-0.00023007393,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y3Al4_3523.yaml_relaxed.cif,-0.18646315,llama2_70B_0.7_1.0_Y3Al4_3523.yaml,4.857142857142857,2.030381486221699
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2HgI6_2683.yaml_relaxed.cif,0.99839437,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2HgI6_2683.yaml_relaxed.cif,-1.0173156,llama2_70B_0.7_1.0_Rb2HgI6_2683.yaml,2.5555555555555554,1.8324913891634047
LLaMA2-70B,llama2_70B_0.7_1.0_Y2PO3_3246.yaml_relaxed.cif,0.014340706,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Y2PO3_3246.yaml_relaxed.cif,-3.0084846,llama2_70B_0.7_1.0_Y2PO3_3246.yaml,2.3333333333333335,1.1055415967851334
LLaMA2-70B,llama2_70B_0.7_1.0_YbIr2_3315.yaml_relaxed.cif,0.00034538284,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YbIr2_3315.yaml_relaxed.cif,-0.5908068,llama2_70B_0.7_1.0_YbIr2_3315.yaml,6.0,4.242640687119285
LLaMA2-70B,llama2_70B_0.7_1.0_NaNbS_2924.yaml_relaxed.cif,-0.001832135,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NaNbS_2924.yaml_relaxed.cif,-0.8765042,llama2_70B_0.7_1.0_NaNbS_2924.yaml,3.888888888888889,1.1493422703098446
LLaMA2-70B,llama2_70B_0.7_1.0_SrP2_2688.yaml_relaxed.cif,0.9986578,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrP2_2688.yaml_relaxed.cif,-0.8290045,llama2_70B_0.7_1.0_SrP2_2688.yaml,4.0,2.8284271247461903
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2FeCu_2675.yaml_relaxed.cif,-0.0016609803,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2FeCu_2675.yaml_relaxed.cif,0.0670387,llama2_70B_0.7_1.0_Mn2FeCu_2675.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnFeO3_3145.yaml_relaxed.cif,0.000581637,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnFeO3_3145.yaml_relaxed.cif,-1.2502973,llama2_70B_0.7_1.0_MnFeO3_3145.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_NdPd4_3577.yaml_relaxed.cif,0.0003056638,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdPd4_3577.yaml_relaxed.cif,-0.038380235,llama2_70B_0.7_1.0_NdPd4_3577.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_MnVSn2_3426.yaml_relaxed.cif,-9.7580254e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnVSn2_3426.yaml_relaxed.cif,0.08838692,llama2_70B_0.7_1.0_MnVSn2_3426.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_NdAlCu3_3179.yaml_relaxed.cif,8.508563e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdAlCu3_3179.yaml_relaxed.cif,-0.16557431,llama2_70B_0.7_1.0_NdAlCu3_3179.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_Ti3Ni2_3672.yaml_relaxed.cif,-0.0008134246,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Ti3Ni2_3672.yaml_relaxed.cif,-0.35136288,llama2_70B_0.7_1.0_Ti3Ni2_3672.yaml,4.55,2.6167728216259047
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LLaMA2-70B,llama2_70B_0.7_1.0_MgAlO3_2736.yaml_relaxed.cif,0.99921644,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgAlO3_2736.yaml_relaxed.cif,-2.6895678,llama2_70B_0.7_1.0_MgAlO3_2736.yaml,2.9,1.57797338380595
LLaMA2-70B,llama2_70B_0.7_1.0_NdI4_2933.yaml_relaxed.cif,0.9995725,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_NdI4_2933.yaml_relaxed.cif,-1.2797153,llama2_70B_0.7_1.0_NdI4_2933.yaml,2.4,1.42828568570857
LLaMA2-70B,llama2_70B_0.7_1.0_MnBC_3365.yaml_relaxed.cif,0.0006555915,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnBC_3365.yaml_relaxed.cif,0.4180186,llama2_70B_0.7_1.0_MnBC_3365.yaml,6.0,2.8284271247461903
LLaMA2-70B,llama2_70B_0.7_1.0_V6O_2972.yaml_relaxed.cif,-0.0024322644,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_V6O_2972.yaml_relaxed.cif,0.019597948,llama2_70B_0.7_1.0_V6O_2972.yaml,3.9642857142857144,2.38270768630299
LLaMA2-70B,llama2_70B_0.7_1.0_SrGaPd3_2792.yaml_relaxed.cif,0.0007793568,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_SrGaPd3_2792.yaml_relaxed.cif,-0.58491814,llama2_70B_0.7_1.0_SrGaPd3_2792.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_1.0_YPd2_3513.yaml_relaxed.cif,0.00066929683,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_YPd2_3513.yaml_relaxed.cif,-0.8461975,llama2_70B_0.7_1.0_YPd2_3513.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_0.7_1.0_Mg3Ru_3454.yaml_relaxed.cif,-0.000552956,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mg3Ru_3454.yaml_relaxed.cif,0.02308771,llama2_70B_0.7_1.0_Mg3Ru_3454.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn8O11_2685.yaml_relaxed.cif,0.9987925,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn8O11_2685.yaml_relaxed.cif,-1.4296741,llama2_70B_0.7_1.0_Mn8O11_2685.yaml,2.8947368421052633,1.6825649855942928
LLaMA2-70B,llama2_70B_0.7_1.0_RbGa2_3654.yaml_relaxed.cif,0.9973786,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_RbGa2_3654.yaml_relaxed.cif,-0.08756709,llama2_70B_0.7_1.0_RbGa2_3654.yaml,6.5,4.958158260214505
LLaMA2-70B,llama2_70B_0.7_1.0_Tb2SnRh_2640.yaml_relaxed.cif,-0.0004264824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Tb2SnRh_2640.yaml_relaxed.cif,-0.6744002,llama2_70B_0.7_1.0_Tb2SnRh_2640.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Rb2IBr_2662.yaml_relaxed.cif,0.99654186,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Rb2IBr_2662.yaml_relaxed.cif,-1.6249219,llama2_70B_0.7_1.0_Rb2IBr_2662.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Mn2FeSb_2746.yaml_relaxed.cif,-0.0020530075,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_Mn2FeSb_2746.yaml_relaxed.cif,0.08560121,llama2_70B_0.7_1.0_Mn2FeSb_2746.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_MnSb2_2656.yaml_relaxed.cif,-0.00018119812,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MnSb2_2656.yaml_relaxed.cif,-0.069256015,llama2_70B_0.7_1.0_MnSb2_2656.yaml,4.277777777777778,2.0495407495218574
LLaMA2-70B,llama2_70B_0.7_1.0_TiCuO3_3086.yaml_relaxed.cif,0.0050476603,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_TiCuO3_3086.yaml_relaxed.cif,-2.3064568,llama2_70B_0.7_1.0_TiCuO3_3086.yaml,3.1,0.7681145747868608
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LLaMA2-70B,llama2_70B_0.7_1.0_MgV3_2594.yaml_relaxed.cif,0.00039558113,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu1_part1/llama2_70B_0.7_1.0_MgV3_2594.yaml_relaxed.cif,0.30702886,llama2_70B_0.7_1.0_MgV3_2594.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Rb3Ga_3861.yaml_relaxed.cif,-0.0030376464,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3Ga_3861.yaml_relaxed.cif,0.005085483,llama2_70B_1.0_0.7_Rb3Ga_3861.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TmMn2Al_4319.yaml_relaxed.cif,-0.0020760149,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmMn2Al_4319.yaml_relaxed.cif,0.17418873,llama2_70B_1.0_0.7_TmMn2Al_4319.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn4Ga15_4771.yaml_relaxed.cif,-0.00031229854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn4Ga15_4771.yaml_relaxed.cif,-0.08511427,llama2_70B_1.0_0.7_Mn4Ga15_4771.yaml,6.2631578947368425,2.123604315982317
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3YO6_4650.yaml_relaxed.cif,1.0007921,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3YO6_4650.yaml_relaxed.cif,-3.7480223,llama2_70B_1.0_0.7_Nd3YO6_4650.yaml,3.9,0.8306623862918074
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LLaMA2-70B,llama2_70B_1.0_0.7_MgCdS2_4736.yaml_relaxed.cif,0.99920547,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgCdS2_4736.yaml_relaxed.cif,-1.2291889,llama2_70B_1.0_0.7_MgCdS2_4736.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y2CdO6_4382.yaml_relaxed.cif,1.0019236,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2CdO6_4382.yaml_relaxed.cif,-2.4537885,llama2_70B_1.0_0.7_Y2CdO6_4382.yaml,3.0555555555555554,1.5801625170364324
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LLaMA2-70B,llama2_70B_1.0_0.7_Ti2Cu5_4287.yaml_relaxed.cif,0.0005386062,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2Cu5_4287.yaml_relaxed.cif,-0.1242086,llama2_70B_1.0_0.7_Ti2Cu5_4287.yaml,11.785714285714286,0.5578749768504753
LLaMA2-70B,llama2_70B_1.0_0.7_TaCu2Pd_4471.yaml_relaxed.cif,5.8300793e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TaCu2Pd_4471.yaml_relaxed.cif,0.17646813,llama2_70B_1.0_0.7_TaCu2Pd_4471.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Na2NdAuO6_3995.yaml_relaxed.cif,-0.00038407743,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Na2NdAuO6_3995.yaml_relaxed.cif,-1.7274755,llama2_70B_1.0_0.7_Na2NdAuO6_3995.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_TaN2_4009.yaml_relaxed.cif,0.0017240345,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TaN2_4009.yaml_relaxed.cif,-0.68351245,llama2_70B_1.0_0.7_TaN2_4009.yaml,2.6666666666666665,2.3570226039551585
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LLaMA2-70B,llama2_70B_1.0_0.7_Sr3RuO_4731.yaml_relaxed.cif,0.6750679,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3RuO_4731.yaml_relaxed.cif,-1.0581369,llama2_70B_1.0_0.7_Sr3RuO_4731.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_Y3ZnCl12_4017.yaml_relaxed.cif,1.0003822,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y3ZnCl12_4017.yaml_relaxed.cif,-2.4052896,llama2_70B_1.0_0.7_Y3ZnCl12_4017.yaml,2.5,1.620185174601965
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LLaMA2-70B,llama2_70B_1.0_0.7_Tm2AlTl_4963.yaml_relaxed.cif,-2.5108457e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2AlTl_4963.yaml_relaxed.cif,-0.3359344,llama2_70B_1.0_0.7_Tm2AlTl_4963.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_VSb_4027.yaml_relaxed.cif,-0.0002502203,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_VSb_4027.yaml_relaxed.cif,-0.046929464,llama2_70B_1.0_0.7_VSb_4027.yaml,5.0,2.0
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LLaMA2-70B,llama2_70B_1.0_0.7_YZnCd3_4932.yaml_relaxed.cif,-0.002965074,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YZnCd3_4932.yaml_relaxed.cif,0.20998785,llama2_70B_1.0_0.7_YZnCd3_4932.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2CdPd_4090.yaml_relaxed.cif,0.00035870075,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2CdPd_4090.yaml_relaxed.cif,-0.49320823,llama2_70B_1.0_0.7_Nd2CdPd_4090.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Ti7P12_4478.yaml_relaxed.cif,-0.00065176934,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti7P12_4478.yaml_relaxed.cif,-0.82509446,llama2_70B_1.0_0.7_Ti7P12_4478.yaml,4.105263157894737,1.8608073189119672
LLaMA2-70B,llama2_70B_1.0_0.7_YbSn2_4200.yaml_relaxed.cif,0.0006767288,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YbSn2_4200.yaml_relaxed.cif,-0.52176976,llama2_70B_1.0_0.7_YbSn2_4200.yaml,7.833333333333333,1.5723301886761007
LLaMA2-70B,llama2_70B_1.0_0.7_Tm3Zn_4974.yaml_relaxed.cif,-6.1351806e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm3Zn_4974.yaml_relaxed.cif,-0.107072294,llama2_70B_1.0_0.7_Tm3Zn_4974.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ZnCd3_4221.yaml_relaxed.cif,-0.0017866567,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_ZnCd3_4221.yaml_relaxed.cif,-0.0008060187,llama2_70B_1.0_0.7_ZnCd3_4221.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y3MnN_4869.yaml_relaxed.cif,-0.001951538,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y3MnN_4869.yaml_relaxed.cif,-0.69259953,llama2_70B_1.0_0.7_Y3MnN_4869.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Rb3AuF7_4373.yaml_relaxed.cif,0.9996569,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3AuF7_4373.yaml_relaxed.cif,-2.3950987,llama2_70B_1.0_0.7_Rb3AuF7_4373.yaml,3.727272727272727,3.4401614415317274
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2MnWCl6_4097.yaml_relaxed.cif,0.0007103272,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2MnWCl6_4097.yaml_relaxed.cif,-1.5989355,llama2_70B_1.0_0.7_Rb2MnWCl6_4097.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_V3IrN_4758.yaml_relaxed.cif,-0.0015105829,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V3IrN_4758.yaml_relaxed.cif,-0.93777084,llama2_70B_1.0_0.7_V3IrN_4758.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_YNb2OF6_4297.yaml_relaxed.cif,1.0019068,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YNb2OF6_4297.yaml_relaxed.cif,-3.1954265,llama2_70B_1.0_0.7_YNb2OF6_4297.yaml,2.8,1.4
LLaMA2-70B,llama2_70B_1.0_0.7_Y2N3_4246.yaml_relaxed.cif,0.99946916,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2N3_4246.yaml_relaxed.cif,-1.4046669,llama2_70B_1.0_0.7_Y2N3_4246.yaml,3.2,1.9390719429665317
LLaMA2-70B,llama2_70B_1.0_0.7_Yb3Tl_4942.yaml_relaxed.cif,-0.0013511404,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Yb3Tl_4942.yaml_relaxed.cif,-0.21778554,llama2_70B_1.0_0.7_Yb3Tl_4942.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TbO3_4454.yaml_relaxed.cif,0.00040185824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbO3_4454.yaml_relaxed.cif,-2.335433,llama2_70B_1.0_0.7_TbO3_4454.yaml,3.0,3.4641016151377544
LLaMA2-70B,llama2_70B_1.0_0.7_Sr3CuO_4427.yaml_relaxed.cif,0.0018101484,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3CuO_4427.yaml_relaxed.cif,-1.2210233,llama2_70B_1.0_0.7_Sr3CuO_4427.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_TbPdPt2_4818.yaml_relaxed.cif,-0.0012650713,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbPdPt2_4818.yaml_relaxed.cif,-0.9050275,llama2_70B_1.0_0.7_TbPdPt2_4818.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2Ni3Sn2_4251.yaml_relaxed.cif,0.00036023557,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2Ni3Sn2_4251.yaml_relaxed.cif,-0.44464523,llama2_70B_1.0_0.7_Nd2Ni3Sn2_4251.yaml,3.857142857142857,0.6388765649999398
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LLaMA2-70B,llama2_70B_1.0_0.7_NdErAl2_4187.yaml_relaxed.cif,0.00020169467,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdErAl2_4187.yaml_relaxed.cif,-0.35779083,llama2_70B_1.0_0.7_NdErAl2_4187.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_TiNbPt2_4748.yaml_relaxed.cif,-0.00021209568,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiNbPt2_4748.yaml_relaxed.cif,-0.69756866,llama2_70B_1.0_0.7_TiNbPt2_4748.yaml,8.5,1.6583123951777
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LLaMA2-70B,llama2_70B_1.0_0.7_NiP3_3868.yaml_relaxed.cif,-8.98689e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NiP3_3868.yaml_relaxed.cif,-0.2654984,llama2_70B_1.0_0.7_NiP3_3868.yaml,3.875,0.5994789404140899
LLaMA2-70B,llama2_70B_1.0_0.7_Y3SnC_4844.yaml_relaxed.cif,-0.0003843084,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y3SnC_4844.yaml_relaxed.cif,-0.6528446,llama2_70B_1.0_0.7_Y3SnC_4844.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Ti3Co_4776.yaml_relaxed.cif,-0.0012983084,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti3Co_4776.yaml_relaxed.cif,-0.12539463,llama2_70B_1.0_0.7_Ti3Co_4776.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg7O4_4362.yaml_relaxed.cif,0.9703605,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg7O4_4362.yaml_relaxed.cif,-1.9774945,llama2_70B_1.0_0.7_Mg7O4_4362.yaml,3.090909090909091,1.2026142323020867
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LLaMA2-70B,llama2_70B_1.0_0.7_Sr2WNO6_4832.yaml_relaxed.cif,0.9999591,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2WNO6_4832.yaml_relaxed.cif,-2.251986,llama2_70B_1.0_0.7_Sr2WNO6_4832.yaml,2.3,1.8466185312619388
LLaMA2-70B,llama2_70B_1.0_0.7_Sc2CuRh_4672.yaml_relaxed.cif,-0.0007458925,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sc2CuRh_4672.yaml_relaxed.cif,-0.6517203,llama2_70B_1.0_0.7_Sc2CuRh_4672.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ta2MnSnS6_4388.yaml_relaxed.cif,0.0023213588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ta2MnSnS6_4388.yaml_relaxed.cif,-1.1311646,llama2_70B_1.0_0.7_Ta2MnSnS6_4388.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_1.0_0.7_RbI4_4005.yaml_relaxed.cif,0.9914428,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbI4_4005.yaml_relaxed.cif,-0.85165465,llama2_70B_1.0_0.7_RbI4_4005.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_TiV_4641.yaml_relaxed.cif,-0.0008757375,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiV_4641.yaml_relaxed.cif,0.16055864,llama2_70B_1.0_0.7_TiV_4641.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_V4NO3_4850.yaml_relaxed.cif,1.0255724e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V4NO3_4850.yaml_relaxed.cif,-1.6882643,llama2_70B_1.0_0.7_V4NO3_4850.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Rb3Cl_4333.yaml_relaxed.cif,0.9975326,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3Cl_4333.yaml_relaxed.cif,-1.071166,llama2_70B_1.0_0.7_Rb3Cl_4333.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3V_4658.yaml_relaxed.cif,-0.0025019348,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3V_4658.yaml_relaxed.cif,-0.115624845,llama2_70B_1.0_0.7_Mn3V_4658.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3Al19_4569.yaml_relaxed.cif,0.0008137673,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3Al19_4569.yaml_relaxed.cif,-0.28505552,llama2_70B_1.0_0.7_Nd3Al19_4569.yaml,6.909090909090909,1.5928559516304757
LLaMA2-70B,llama2_70B_1.0_0.7_Sr(PdO2)4_4831.yaml_relaxed.cif,0.0001473017,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr(PdO2)4_4831.yaml_relaxed.cif,-0.8147712,llama2_70B_1.0_0.7_Sr(PdO2)4_4831.yaml,5.538461538461538,1.9460170216420798
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LLaMA2-70B,llama2_70B_1.0_0.7_VPd_4519.yaml_relaxed.cif,-0.00047998503,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_VPd_4519.yaml_relaxed.cif,-0.07646629,llama2_70B_1.0_0.7_VPd_4519.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tm3Se4_4487.yaml_relaxed.cif,0.0008901246,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm3Se4_4487.yaml_relaxed.cif,-1.7836975,llama2_70B_1.0_0.7_Tm3Se4_4487.yaml,6.857142857142857,0.9897433186107871
LLaMA2-70B,llama2_70B_1.0_0.7_MgAlF4_3880.yaml_relaxed.cif,1.0032606,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgAlF4_3880.yaml_relaxed.cif,-3.5106075,llama2_70B_1.0_0.7_MgAlF4_3880.yaml,2.25,1.299038105676658
LLaMA2-70B,llama2_70B_1.0_0.7_TmMg3O3_4107.yaml_relaxed.cif,0.0038359687,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmMg3O3_4107.yaml_relaxed.cif,-2.2359278,llama2_70B_1.0_0.7_TmMg3O3_4107.yaml,2.2857142857142856,0.6998542122237652
LLaMA2-70B,llama2_70B_1.0_0.7_Sr(CoAs)2_4421.yaml_relaxed.cif,-0.0008213073,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr(CoAs)2_4421.yaml_relaxed.cif,-0.62873924,llama2_70B_1.0_0.7_Sr(CoAs)2_4421.yaml,6.4,4.800000000000001
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3CrO6_4707.yaml_relaxed.cif,1.0008153,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3CrO6_4707.yaml_relaxed.cif,-2.0722966,llama2_70B_1.0_0.7_Mn3CrO6_4707.yaml,4.4,1.0198039027185568
LLaMA2-70B,llama2_70B_1.0_0.7_ZnCdO3_4217.yaml_relaxed.cif,0.997627,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_ZnCdO3_4217.yaml_relaxed.cif,-1.076243,llama2_70B_1.0_0.7_ZnCdO3_4217.yaml,2.15,1.1947803145348521
LLaMA2-70B,llama2_70B_1.0_0.7_Tm3GaO4_3938.yaml_relaxed.cif,0.94818103,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm3GaO4_3938.yaml_relaxed.cif,-3.2020988,llama2_70B_1.0_0.7_Tm3GaO4_3938.yaml,3.125,1.5360257159305635
LLaMA2-70B,llama2_70B_1.0_0.7_NdCu3Pd_4851.yaml_relaxed.cif,-0.0013308562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdCu3Pd_4851.yaml_relaxed.cif,0.19440249,llama2_70B_1.0_0.7_NdCu3Pd_4851.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_MgSb3_4079.yaml_relaxed.cif,-0.0007477924,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgSb3_4079.yaml_relaxed.cif,-0.15912873,llama2_70B_1.0_0.7_MgSb3_4079.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YMnPt2_4286.yaml_relaxed.cif,-0.0018187687,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YMnPt2_4286.yaml_relaxed.cif,-0.8496653,llama2_70B_1.0_0.7_YMnPt2_4286.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2FeO4_4350.yaml_relaxed.cif,0.9992672,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2FeO4_4350.yaml_relaxed.cif,-3.049535,llama2_70B_1.0_0.7_Nd2FeO4_4350.yaml,3.0,1.1952286093343936
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2ZrCuF6_3789.yaml_relaxed.cif,1.000338,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2ZrCuF6_3789.yaml_relaxed.cif,-3.2066512,llama2_70B_1.0_0.7_Rb2ZrCuF6_3789.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_1.0_0.7_TmNiSn2_4799.yaml_relaxed.cif,0.0001574941,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmNiSn2_4799.yaml_relaxed.cif,-0.5105101,llama2_70B_1.0_0.7_TmNiSn2_4799.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3SnS6_3764.yaml_relaxed.cif,0.99958,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3SnS6_3764.yaml_relaxed.cif,-1.6912117,llama2_70B_1.0_0.7_Nd3SnS6_3764.yaml,2.8,0.9797958971132713
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3F7_3866.yaml_relaxed.cif,0.03190742,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3F7_3866.yaml_relaxed.cif,-2.7942655,llama2_70B_1.0_0.7_Mn3F7_3866.yaml,2.8,1.32664991614216
LLaMA2-70B,llama2_70B_1.0_0.7_Pm3Tl5_4737.yaml_relaxed.cif,-0.000626646,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Pm3Tl5_4737.yaml_relaxed.cif,-0.33173576,llama2_70B_1.0_0.7_Pm3Tl5_4737.yaml,12.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Mg3Cd5O12_4952.yaml_relaxed.cif,0.9988276,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3Cd5O12_4952.yaml_relaxed.cif,-1.4591584,llama2_70B_1.0_0.7_Mg3Cd5O12_4952.yaml,2.9,1.5132745950421556
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3CdO4_4893.yaml_relaxed.cif,0.9983765,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3CdO4_4893.yaml_relaxed.cif,-2.5410292,llama2_70B_1.0_0.7_Mg3CdO4_4893.yaml,4.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Rb3Cu_4602.yaml_relaxed.cif,-0.0018012337,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3Cu_4602.yaml_relaxed.cif,0.13383359,llama2_70B_1.0_0.7_Rb3Cu_4602.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y2CuRhO6_4585.yaml_relaxed.cif,-0.00039225072,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2CuRhO6_4585.yaml_relaxed.cif,-2.2922554,llama2_70B_1.0_0.7_Y2CuRhO6_4585.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2TlS2_4564.yaml_relaxed.cif,1.0001205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2TlS2_4564.yaml_relaxed.cif,-1.7133104,llama2_70B_1.0_0.7_Nd2TlS2_4564.yaml,4.2,0.7483314773547882
LLaMA2-70B,llama2_70B_1.0_0.7_Tm2Cu2Sn3_4739.yaml_relaxed.cif,0.00013897568,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2Cu2Sn3_4739.yaml_relaxed.cif,-0.4098975,llama2_70B_1.0_0.7_Tm2Cu2Sn3_4739.yaml,4.857142857142857,2.2314999074019015
LLaMA2-70B,llama2_70B_1.0_0.7_Sr3GaO4_3970.yaml_relaxed.cif,0.9980427,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3GaO4_3970.yaml_relaxed.cif,-2.8189247,llama2_70B_1.0_0.7_Sr3GaO4_3970.yaml,2.875,1.964529205687714
LLaMA2-70B,llama2_70B_1.0_0.7_SrGaO4_4693.yaml_relaxed.cif,0.99774146,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrGaO4_4693.yaml_relaxed.cif,-1.8791515,llama2_70B_1.0_0.7_SrGaO4_4693.yaml,2.0,1.4142135623730951
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LLaMA2-70B,llama2_70B_1.0_0.7_Mn3FeO10_3986.yaml_relaxed.cif,0.0020735338,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3FeO10_3986.yaml_relaxed.cif,-1.0028613,llama2_70B_1.0_0.7_Mn3FeO10_3986.yaml,1.5714285714285714,0.82065180664829
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LLaMA2-70B,llama2_70B_1.0_0.7_Mn8O5_4604.yaml_relaxed.cif,-0.0041449815,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn8O5_4604.yaml_relaxed.cif,-1.4987193,llama2_70B_1.0_0.7_Mn8O5_4604.yaml,3.6923076923076925,1.2639751327042295
LLaMA2-70B,llama2_70B_1.0_0.7_Tb2SnRu_4099.yaml_relaxed.cif,-3.3453107e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2SnRu_4099.yaml_relaxed.cif,-0.47054273,llama2_70B_1.0_0.7_Tb2SnRu_4099.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3GaO3_4466.yaml_relaxed.cif,-0.0015756898,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3GaO3_4466.yaml_relaxed.cif,-1.6229937,llama2_70B_1.0_0.7_Mn3GaO3_4466.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2TlAu_3967.yaml_relaxed.cif,9.324029e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2TlAu_3967.yaml_relaxed.cif,-0.52730715,llama2_70B_1.0_0.7_Nd2TlAu_3967.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Sr(B2O3)2_3790.yaml_relaxed.cif,0.99992394,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr(B2O3)2_3790.yaml_relaxed.cif,-2.8013213,llama2_70B_1.0_0.7_Sr(B2O3)2_3790.yaml,2.0454545454545454,0.9282080843937335
LLaMA2-70B,llama2_70B_1.0_0.7_RbAuI3_4204.yaml_relaxed.cif,-0.00079546124,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbAuI3_4204.yaml_relaxed.cif,-0.73379135,llama2_70B_1.0_0.7_RbAuI3_4204.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3FeO6_4398.yaml_relaxed.cif,0.9998356,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3FeO6_4398.yaml_relaxed.cif,-3.1927543,llama2_70B_1.0_0.7_Nd3FeO6_4398.yaml,2.4,1.4282856857085702
LLaMA2-70B,llama2_70B_1.0_0.7_TaCu2Sn_3820.yaml_relaxed.cif,-0.0010638535,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TaCu2Sn_3820.yaml_relaxed.cif,0.020717248,llama2_70B_1.0_0.7_TaCu2Sn_3820.yaml,6.25,1.299038105676658
LLaMA2-70B,llama2_70B_1.0_0.7_Sn3PbSe4_4122.yaml_relaxed.cif,0.99801266,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sn3PbSe4_4122.yaml_relaxed.cif,-0.375745,llama2_70B_1.0_0.7_Sn3PbSe4_4122.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Yb2IrPd_3954.yaml_relaxed.cif,-0.0005480498,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Yb2IrPd_3954.yaml_relaxed.cif,-0.7146586,llama2_70B_1.0_0.7_Yb2IrPd_3954.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Yb3CuO4_3939.yaml_relaxed.cif,-0.0008555837,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Yb3CuO4_3939.yaml_relaxed.cif,-2.8977282,llama2_70B_1.0_0.7_Yb3CuO4_3939.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_V2RuW_4486.yaml_relaxed.cif,-0.00058089197,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2RuW_4486.yaml_relaxed.cif,-0.2089394,llama2_70B_1.0_0.7_V2RuW_4486.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tm3GaN_4323.yaml_relaxed.cif,-0.000506185,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm3GaN_4323.yaml_relaxed.cif,-0.9598688,llama2_70B_1.0_0.7_Tm3GaN_4323.yaml,2.8,0.9797958971132712
LLaMA2-70B,llama2_70B_1.0_0.7_Pm3Ni16_4573.yaml_relaxed.cif,-0.00057418644,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Pm3Ni16_4573.yaml_relaxed.cif,-0.19385345,llama2_70B_1.0_0.7_Pm3Ni16_4573.yaml,6.7894736842105265,1.0552598766191275
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2ZnPbO6_4992.yaml_relaxed.cif,0.99612236,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2ZnPbO6_4992.yaml_relaxed.cif,-2.4824862,llama2_70B_1.0_0.7_Nd2ZnPbO6_4992.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_1.0_0.7_Tm2ZnRh_4431.yaml_relaxed.cif,-0.0003002286,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2ZnRh_4431.yaml_relaxed.cif,-0.6566741,llama2_70B_1.0_0.7_Tm2ZnRh_4431.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TmMn2Si_3752.yaml_relaxed.cif,-0.0017202273,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmMn2Si_3752.yaml_relaxed.cif,-0.07718337,llama2_70B_1.0_0.7_TmMn2Si_3752.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3Cd5_4738.yaml_relaxed.cif,-0.0013789907,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3Cd5_4738.yaml_relaxed.cif,-0.085064575,llama2_70B_1.0_0.7_Mg3Cd5_4738.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Pd4CN3_4934.yaml_relaxed.cif,-0.0011055097,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Pd4CN3_4934.yaml_relaxed.cif,1.176222,llama2_70B_1.0_0.7_Pd4CN3_4934.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb3PdCl6_3798.yaml_relaxed.cif,1.0016481,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3PdCl6_3798.yaml_relaxed.cif,-1.7033306,llama2_70B_1.0_0.7_Rb3PdCl6_3798.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3Au2_3767.yaml_relaxed.cif,0.00023302436,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3Au2_3767.yaml_relaxed.cif,-0.61497366,llama2_70B_1.0_0.7_Nd3Au2_3767.yaml,7.2,1.4696938456699067
LLaMA2-70B,llama2_70B_1.0_0.7_Yb(PdPb)2_4212.yaml_relaxed.cif,-0.00085922703,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Yb(PdPb)2_4212.yaml_relaxed.cif,-0.5592854,llama2_70B_1.0_0.7_Yb(PdPb)2_4212.yaml,6.8,1.8330302779823358
LLaMA2-70B,llama2_70B_1.0_0.7_SnN_3944.yaml_relaxed.cif,0.0017835051,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SnN_3944.yaml_relaxed.cif,0.48443416,llama2_70B_1.0_0.7_SnN_3944.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Na2HgS2_4825.yaml_relaxed.cif,0.9435257,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Na2HgS2_4825.yaml_relaxed.cif,-0.8566127,llama2_70B_1.0_0.7_Na2HgS2_4825.yaml,4.8,0.9797958971132712
LLaMA2-70B,llama2_70B_1.0_0.7_V2SnW_4951.yaml_relaxed.cif,-3.7252903e-08,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2SnW_4951.yaml_relaxed.cif,0.096701235,llama2_70B_1.0_0.7_V2SnW_4951.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2MnSBr6_4174.yaml_relaxed.cif,-0.0023703426,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2MnSBr6_4174.yaml_relaxed.cif,-1.2664304,llama2_70B_1.0_0.7_Rb2MnSBr6_4174.yaml,4.2,4.354308211415448
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LLaMA2-70B,llama2_70B_1.0_0.7_Ti3Nb2_4838.yaml_relaxed.cif,0.00072033703,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti3Nb2_4838.yaml_relaxed.cif,-0.025038823,llama2_70B_1.0_0.7_Ti3Nb2_4838.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nb2CuPt_3874.yaml_relaxed.cif,0.0004932247,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nb2CuPt_3874.yaml_relaxed.cif,-0.287809,llama2_70B_1.0_0.7_Nb2CuPt_3874.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_YCuSn2_4179.yaml_relaxed.cif,0.0010653734,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YCuSn2_4179.yaml_relaxed.cif,-0.45366442,llama2_70B_1.0_0.7_YCuSn2_4179.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Y2CdRh_4185.yaml_relaxed.cif,-0.0016498864,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2CdRh_4185.yaml_relaxed.cif,-0.5365435,llama2_70B_1.0_0.7_Y2CdRh_4185.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y2CuRu_4503.yaml_relaxed.cif,-0.0003179051,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2CuRu_4503.yaml_relaxed.cif,-0.31281194,llama2_70B_1.0_0.7_Y2CuRu_4503.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y2NiO4_4705.yaml_relaxed.cif,0.00016261637,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2NiO4_4705.yaml_relaxed.cif,-2.9303179,llama2_70B_1.0_0.7_Y2NiO4_4705.yaml,2.857142857142857,1.1248582677159729
LLaMA2-70B,llama2_70B_1.0_0.7_Pd2PtAu_4644.yaml_relaxed.cif,9.030476e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Pd2PtAu_4644.yaml_relaxed.cif,-0.034100235,llama2_70B_1.0_0.7_Pd2PtAu_4644.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ti3Cd_3893.yaml_relaxed.cif,-0.0021217093,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti3Cd_3893.yaml_relaxed.cif,0.086095005,llama2_70B_1.0_0.7_Ti3Cd_3893.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2GaO2_3959.yaml_relaxed.cif,0.9965308,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2GaO2_3959.yaml_relaxed.cif,-1.8047664,llama2_70B_1.0_0.7_Rb2GaO2_3959.yaml,2.0,0.8944271909999159
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2CoPt_4752.yaml_relaxed.cif,-0.0008748509,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2CoPt_4752.yaml_relaxed.cif,-0.4526194,llama2_70B_1.0_0.7_Nd2CoPt_4752.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2NiO_4860.yaml_relaxed.cif,-0.0018632188,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2NiO_4860.yaml_relaxed.cif,-1.2675517,llama2_70B_1.0_0.7_Ti2NiO_4860.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Tb2Pt5_4140.yaml_relaxed.cif,-0.0013525188,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2Pt5_4140.yaml_relaxed.cif,-1.0750697,llama2_70B_1.0_0.7_Tb2Pt5_4140.yaml,8.571428571428571,1.498298354528788
LLaMA2-70B,llama2_70B_1.0_0.7_Tm2SnRu_4061.yaml_relaxed.cif,0.00022608042,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2SnRu_4061.yaml_relaxed.cif,-0.54950106,llama2_70B_1.0_0.7_Tm2SnRu_4061.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3PdF9_4284.yaml_relaxed.cif,1.0028452,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3PdF9_4284.yaml_relaxed.cif,-2.5057242,llama2_70B_1.0_0.7_Mn3PdF9_4284.yaml,2.6923076923076925,1.5384615384615385
LLaMA2-70B,llama2_70B_1.0_0.7_TbIn2_4970.yaml_relaxed.cif,0.0012247153,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbIn2_4970.yaml_relaxed.cif,-0.36661536,llama2_70B_1.0_0.7_TbIn2_4970.yaml,9.333333333333334,4.714045207910316
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LLaMA2-70B,llama2_70B_1.0_0.7_Sr2MnGa_3832.yaml_relaxed.cif,-0.001961127,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2MnGa_3832.yaml_relaxed.cif,0.21714514,llama2_70B_1.0_0.7_Sr2MnGa_3832.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_MgCuO4_4834.yaml_relaxed.cif,1.0010177,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgCuO4_4834.yaml_relaxed.cif,-1.0492237,llama2_70B_1.0_0.7_MgCuO4_4834.yaml,2.0,1.2909944487358056
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3InO8_4624.yaml_relaxed.cif,-0.0006344542,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3InO8_4624.yaml_relaxed.cif,-1.3861953,llama2_70B_1.0_0.7_Mg3InO8_4624.yaml,4.333333333333333,2.8674417556808756
LLaMA2-70B,llama2_70B_1.0_0.7_SrMnP3O8_4788.yaml_relaxed.cif,0.99897337,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrMnP3O8_4788.yaml_relaxed.cif,-2.2170722,llama2_70B_1.0_0.7_SrMnP3O8_4788.yaml,1.9230769230769231,1.1409536133993328
LLaMA2-70B,llama2_70B_1.0_0.7_MnPt2_4614.yaml_relaxed.cif,-0.0016077124,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnPt2_4614.yaml_relaxed.cif,-0.24214995,llama2_70B_1.0_0.7_MnPt2_4614.yaml,7.333333333333333,1.699673171197595
LLaMA2-70B,llama2_70B_1.0_0.7_NiPO2_4807.yaml_relaxed.cif,1.0001936,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NiPO2_4807.yaml_relaxed.cif,-1.0713496,llama2_70B_1.0_0.7_NiPO2_4807.yaml,1.5,0.5
LLaMA2-70B,llama2_70B_1.0_0.7_Sr2PPt2_4949.yaml_relaxed.cif,-0.000121776015,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2PPt2_4949.yaml_relaxed.cif,-1.0603347,llama2_70B_1.0_0.7_Sr2PPt2_4949.yaml,4.0,3.286335345030997
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3In8_4794.yaml_relaxed.cif,0.0009547733,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3In8_4794.yaml_relaxed.cif,-0.46555206,llama2_70B_1.0_0.7_Nd3In8_4794.yaml,11.090909090909092,0.668042657122685
LLaMA2-70B,llama2_70B_1.0_0.7_Ta2AlO5_4153.yaml_relaxed.cif,1.0010444,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ta2AlO5_4153.yaml_relaxed.cif,-2.87667,llama2_70B_1.0_0.7_Ta2AlO5_4153.yaml,3.0,1.8708286933869707
LLaMA2-70B,llama2_70B_1.0_0.7_MnCu3_3984.yaml_relaxed.cif,-0.0009013787,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnCu3_3984.yaml_relaxed.cif,0.053185746,llama2_70B_1.0_0.7_MnCu3_3984.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_MgAlSn2_4520.yaml_relaxed.cif,0.00026668608,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgAlSn2_4520.yaml_relaxed.cif,0.019026712,llama2_70B_1.0_0.7_MgAlSn2_4520.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Sr3NbS8_4137.yaml_relaxed.cif,0.9986776,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3NbS8_4137.yaml_relaxed.cif,-1.5978571,llama2_70B_1.0_0.7_Sr3NbS8_4137.yaml,2.3333333333333335,1.3123346456686351
LLaMA2-70B,llama2_70B_1.0_0.7_YCl2_3929.yaml_relaxed.cif,0.0004397668,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YCl2_3929.yaml_relaxed.cif,-2.4680843,llama2_70B_1.0_0.7_YCl2_3929.yaml,4.0,1.632993161855452
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2RuO4_3810.yaml_relaxed.cif,0.9966905,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2RuO4_3810.yaml_relaxed.cif,-1.6806263,llama2_70B_1.0_0.7_Rb2RuO4_3810.yaml,2.857142857142857,2.2314999074019015
LLaMA2-70B,llama2_70B_1.0_0.7_SrPd7_4199.yaml_relaxed.cif,-0.00077868253,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrPd7_4199.yaml_relaxed.cif,-0.26339406,llama2_70B_1.0_0.7_SrPd7_4199.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TmNi2Sn_4596.yaml_relaxed.cif,4.215166e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmNi2Sn_4596.yaml_relaxed.cif,-0.5338601,llama2_70B_1.0_0.7_TmNi2Sn_4596.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_SrNd2Ir_4096.yaml_relaxed.cif,-0.00025149435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrNd2Ir_4096.yaml_relaxed.cif,-0.42596275,llama2_70B_1.0_0.7_SrNd2Ir_4096.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_1.0_0.7_TiMn2O4_4635.yaml_relaxed.cif,0.9990243,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiMn2O4_4635.yaml_relaxed.cif,-2.6099277,llama2_70B_1.0_0.7_TiMn2O4_4635.yaml,2.5714285714285716,1.9166296949998198
LLaMA2-70B,llama2_70B_1.0_0.7_Zn2PdPt_4177.yaml_relaxed.cif,-3.7170947e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Zn2PdPt_4177.yaml_relaxed.cif,-0.5565679,llama2_70B_1.0_0.7_Zn2PdPt_4177.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3Cd_3968.yaml_relaxed.cif,-0.0018990152,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3Cd_3968.yaml_relaxed.cif,0.4227735,llama2_70B_1.0_0.7_Mn3Cd_3968.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ni2SnPt_4383.yaml_relaxed.cif,-0.00010856986,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ni2SnPt_4383.yaml_relaxed.cif,-0.25249416,llama2_70B_1.0_0.7_Ni2SnPt_4383.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TbCu3_4450.yaml_relaxed.cif,-0.0003949441,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbCu3_4450.yaml_relaxed.cif,-0.22647434,llama2_70B_1.0_0.7_TbCu3_4450.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_TiNiS3_4435.yaml_relaxed.cif,0.0007232055,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiNiS3_4435.yaml_relaxed.cif,-1.0789411,llama2_70B_1.0_0.7_TiNiS3_4435.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_1.0_0.7_Zn2Sn_3827.yaml_relaxed.cif,-0.0009386167,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Zn2Sn_3827.yaml_relaxed.cif,0.0039508045,llama2_70B_1.0_0.7_Zn2Sn_3827.yaml,6.0,2.160246899469287
LLaMA2-70B,llama2_70B_1.0_0.7_MnSbIr2_4497.yaml_relaxed.cif,-0.0008832887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnSbIr2_4497.yaml_relaxed.cif,-0.068254985,llama2_70B_1.0_0.7_MnSbIr2_4497.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tb2SbPt_4180.yaml_relaxed.cif,-0.0005938709,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2SbPt_4180.yaml_relaxed.cif,-0.92855763,llama2_70B_1.0_0.7_Tb2SbPt_4180.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tm2MnGaO6_3928.yaml_relaxed.cif,0.99623513,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2MnGaO6_3928.yaml_relaxed.cif,-2.8845334,llama2_70B_1.0_0.7_Tm2MnGaO6_3928.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_1.0_0.7_MgAlO2_4119.yaml_relaxed.cif,1.0000659,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgAlO2_4119.yaml_relaxed.cif,-2.9142847,llama2_70B_1.0_0.7_MgAlO2_4119.yaml,2.5625,1.0588171466310885
LLaMA2-70B,llama2_70B_1.0_0.7_NdMn2Ge_4783.yaml_relaxed.cif,-0.0017481707,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdMn2Ge_4783.yaml_relaxed.cif,-0.24806488,llama2_70B_1.0_0.7_NdMn2Ge_4783.yaml,5.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_0.7_NdPtO2_4843.yaml_relaxed.cif,-0.0009993166,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdPtO2_4843.yaml_relaxed.cif,-2.1723452,llama2_70B_1.0_0.7_NdPtO2_4843.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y2NiPO6_4937.yaml_relaxed.cif,1.0005296,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2NiPO6_4937.yaml_relaxed.cif,-2.812405,llama2_70B_1.0_0.7_Y2NiPO6_4937.yaml,2.6,2.0099751242241783
LLaMA2-70B,llama2_70B_1.0_0.7_MgCd6_3942.yaml_relaxed.cif,-0.0017655753,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgCd6_3942.yaml_relaxed.cif,-0.047945097,llama2_70B_1.0_0.7_MgCd6_3942.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ZnCuO2_4983.yaml_relaxed.cif,-0.0007295795,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_ZnCuO2_4983.yaml_relaxed.cif,-1.1947567,llama2_70B_1.0_0.7_ZnCuO2_4983.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2GaIr_4332.yaml_relaxed.cif,-0.0007350482,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2GaIr_4332.yaml_relaxed.cif,-0.58530915,llama2_70B_1.0_0.7_Nd2GaIr_4332.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ZnCd4_3881.yaml_relaxed.cif,-0.0026702993,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_ZnCd4_3881.yaml_relaxed.cif,-0.0008085817,llama2_70B_1.0_0.7_ZnCd4_3881.yaml,5.2,1.9390719429665315
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3CuO8_4117.yaml_relaxed.cif,-0.001546748,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3CuO8_4117.yaml_relaxed.cif,-0.68133295,llama2_70B_1.0_0.7_Mg3CuO8_4117.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_0.7_Sr(CoO2)2_4914.yaml_relaxed.cif,0.99814546,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr(CoO2)2_4914.yaml_relaxed.cif,-1.5755484,llama2_70B_1.0_0.7_Sr(CoO2)2_4914.yaml,3.0,1.558387444947959
LLaMA2-70B,llama2_70B_1.0_0.7_RbMnPO4_4500.yaml_relaxed.cif,0.99941826,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbMnPO4_4500.yaml_relaxed.cif,-2.533022,llama2_70B_1.0_0.7_RbMnPO4_4500.yaml,2.5,1.8027756377319946
LLaMA2-70B,llama2_70B_1.0_0.7_Tm2AlAu_3803.yaml_relaxed.cif,0.00022847205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2AlAu_3803.yaml_relaxed.cif,-0.6148679,llama2_70B_1.0_0.7_Tm2AlAu_3803.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Sr2YCuO6_4145.yaml_relaxed.cif,0.00022667274,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2YCuO6_4145.yaml_relaxed.cif,-2.462335,llama2_70B_1.0_0.7_Sr2YCuO6_4145.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_PmC2_4854.yaml_relaxed.cif,0.0019259825,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_PmC2_4854.yaml_relaxed.cif,-0.18337515,llama2_70B_1.0_0.7_PmC2_4854.yaml,3.0,2.449489742783178
LLaMA2-70B,llama2_70B_1.0_0.7_Ti3MnO6_4363.yaml_relaxed.cif,0.0015158542,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti3MnO6_4363.yaml_relaxed.cif,-3.0870674,llama2_70B_1.0_0.7_Ti3MnO6_4363.yaml,2.8,1.5362291495737217
LLaMA2-70B,llama2_70B_1.0_0.7_VO3_3914.yaml_relaxed.cif,0.9994601,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_VO3_3914.yaml_relaxed.cif,-1.5297264,llama2_70B_1.0_0.7_VO3_3914.yaml,1.875,1.653594569415369
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2CuSO6_4806.yaml_relaxed.cif,0.9954636,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2CuSO6_4806.yaml_relaxed.cif,-1.2100775,llama2_70B_1.0_0.7_Rb2CuSO6_4806.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_NaIrO_4336.yaml_relaxed.cif,0.99899435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaIrO_4336.yaml_relaxed.cif,-1.0805442,llama2_70B_1.0_0.7_NaIrO_4336.yaml,2.0833333333333335,0.6400954789890507
LLaMA2-70B,llama2_70B_1.0_0.7_Rb(PtS)2_4597.yaml_relaxed.cif,0.0003239587,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb(PtS)2_4597.yaml_relaxed.cif,-0.86901176,llama2_70B_1.0_0.7_Rb(PtS)2_4597.yaml,5.2,2.4000000000000004
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LLaMA2-70B,llama2_70B_1.0_0.7_Sc2CuAg_4233.yaml_relaxed.cif,-0.00023614615,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sc2CuAg_4233.yaml_relaxed.cif,-0.26364014,llama2_70B_1.0_0.7_Sc2CuAg_4233.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_NaCd_4998.yaml_relaxed.cif,-0.0025350153,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaCd_4998.yaml_relaxed.cif,-0.074652866,llama2_70B_1.0_0.7_NaCd_4998.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_RbIrO3_3849.yaml_relaxed.cif,-0.0003601387,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbIrO3_3849.yaml_relaxed.cif,-1.2604903,llama2_70B_1.0_0.7_RbIrO3_3849.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Sr2Cd5_3824.yaml_relaxed.cif,-0.0017457791,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2Cd5_3824.yaml_relaxed.cif,-0.32598498,llama2_70B_1.0_0.7_Sr2Cd5_3824.yaml,5.071428571428571,2.0516295166207246
LLaMA2-70B,llama2_70B_1.0_0.7_MnP2_3823.yaml_relaxed.cif,-0.000556197,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnP2_3823.yaml_relaxed.cif,-0.44676384,llama2_70B_1.0_0.7_MnP2_3823.yaml,4.0,0.9128709291752769
LLaMA2-70B,llama2_70B_1.0_0.7_Y2CoSn_4883.yaml_relaxed.cif,-0.00046544522,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2CoSn_4883.yaml_relaxed.cif,-0.15546937,llama2_70B_1.0_0.7_Y2CoSn_4883.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tb2AlCu_4100.yaml_relaxed.cif,-0.00040509552,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2AlCu_4100.yaml_relaxed.cif,-0.2886966,llama2_70B_1.0_0.7_Tb2AlCu_4100.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_NdC_4232.yaml_relaxed.cif,0.00017233193,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdC_4232.yaml_relaxed.cif,-0.2542371,llama2_70B_1.0_0.7_NdC_4232.yaml,2.25,1.6393596310755
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3O3F2_4640.yaml_relaxed.cif,1.0004295,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3O3F2_4640.yaml_relaxed.cif,-2.1869833,llama2_70B_1.0_0.7_Mn3O3F2_4640.yaml,3.625,1.996089927833914
LLaMA2-70B,llama2_70B_1.0_0.7_MgCdO3_4695.yaml_relaxed.cif,0.997506,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgCdO3_4695.yaml_relaxed.cif,-1.5312502,llama2_70B_1.0_0.7_MgCdO3_4695.yaml,3.2,1.3266499161421599
LLaMA2-70B,llama2_70B_1.0_0.7_Yb3HoO3_4972.yaml_relaxed.cif,-0.0016726181,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Yb3HoO3_4972.yaml_relaxed.cif,-2.939762,llama2_70B_1.0_0.7_Yb3HoO3_4972.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_0.7_Rb3PO6_4495.yaml_relaxed.cif,0.77485335,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3PO6_4495.yaml_relaxed.cif,-2.007145,llama2_70B_1.0_0.7_Rb3PO6_4495.yaml,2.2,1.661324772583615
LLaMA2-70B,llama2_70B_1.0_0.7_TiNiSn2_4979.yaml_relaxed.cif,0.0007850751,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiNiSn2_4979.yaml_relaxed.cif,-0.16945997,llama2_70B_1.0_0.7_TiNiSn2_4979.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YBO4_4925.yaml_relaxed.cif,1.003018,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YBO4_4925.yaml_relaxed.cif,-2.7133694,llama2_70B_1.0_0.7_YBO4_4925.yaml,2.5,2.140872096444188
LLaMA2-70B,llama2_70B_1.0_0.7_TmMnF2_4773.yaml_relaxed.cif,0.0009154603,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmMnF2_4773.yaml_relaxed.cif,-2.8792734,llama2_70B_1.0_0.7_TmMnF2_4773.yaml,5.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_0.7_TbGdCu2_4276.yaml_relaxed.cif,-0.00037391484,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbGdCu2_4276.yaml_relaxed.cif,-0.19061574,llama2_70B_1.0_0.7_TbGdCu2_4276.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_MgNi3_4864.yaml_relaxed.cif,0.0012429729,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgNi3_4864.yaml_relaxed.cif,-0.062467203,llama2_70B_1.0_0.7_MgNi3_4864.yaml,8.0,3.4641016151377544
LLaMA2-70B,llama2_70B_1.0_0.7_MgAlF3_4375.yaml_relaxed.cif,0.0023699217,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgAlF3_4375.yaml_relaxed.cif,-2.8070693,llama2_70B_1.0_0.7_MgAlF3_4375.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_MgTi4_4182.yaml_relaxed.cif,0.00019004196,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgTi4_4182.yaml_relaxed.cif,0.23487392,llama2_70B_1.0_0.7_MgTi4_4182.yaml,4.0,1.7888543819998317
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LLaMA2-70B,llama2_70B_1.0_0.7_YTi3O6_4589.yaml_relaxed.cif,0.0004059933,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YTi3O6_4589.yaml_relaxed.cif,-3.4116395,llama2_70B_1.0_0.7_YTi3O6_4589.yaml,3.9,1.7578395831246947
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3NbO8_4948.yaml_relaxed.cif,1.0008458,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3NbO8_4948.yaml_relaxed.cif,-2.289344,llama2_70B_1.0_0.7_Mg3NbO8_4948.yaml,3.3333333333333335,1.5456030825826172
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LLaMA2-70B,llama2_70B_1.0_0.7_Sr2TlRu_4593.yaml_relaxed.cif,-0.0028797612,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2TlRu_4593.yaml_relaxed.cif,0.30412248,llama2_70B_1.0_0.7_Sr2TlRu_4593.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_YGaO4_4295.yaml_relaxed.cif,1.0001131,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YGaO4_4295.yaml_relaxed.cif,-2.431363,llama2_70B_1.0_0.7_YGaO4_4295.yaml,2.1666666666666665,1.3437096247164249
LLaMA2-70B,llama2_70B_1.0_0.7_RbSbF3_3776.yaml_relaxed.cif,0.99855685,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbSbF3_3776.yaml_relaxed.cif,-2.5883124,llama2_70B_1.0_0.7_RbSbF3_3776.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_YCuO4_4662.yaml_relaxed.cif,0.035645623,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YCuO4_4662.yaml_relaxed.cif,-1.8990076,llama2_70B_1.0_0.7_YCuO4_4662.yaml,2.0833333333333335,1.4409680388158819
LLaMA2-70B,llama2_70B_1.0_0.7_NdCd5_4467.yaml_relaxed.cif,-0.001719173,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdCd5_4467.yaml_relaxed.cif,-0.23075375,llama2_70B_1.0_0.7_NdCd5_4467.yaml,7.666666666666667,2.6874192494328497
LLaMA2-70B,llama2_70B_1.0_0.7_NdN2_3811.yaml_relaxed.cif,1.00103,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdN2_3811.yaml_relaxed.cif,-0.8901582,llama2_70B_1.0_0.7_NdN2_3811.yaml,2.8333333333333335,2.229848026709942
LLaMA2-70B,llama2_70B_1.0_0.7_YMnSn2_4962.yaml_relaxed.cif,0.00010788068,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YMnSn2_4962.yaml_relaxed.cif,-0.3809585,llama2_70B_1.0_0.7_YMnSn2_4962.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2GaAu_3772.yaml_relaxed.cif,-0.0014488213,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2GaAu_3772.yaml_relaxed.cif,0.021189347,llama2_70B_1.0_0.7_Mn2GaAu_3772.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3ZnN_4242.yaml_relaxed.cif,-0.0034665577,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3ZnN_4242.yaml_relaxed.cif,-0.8180547,llama2_70B_1.0_0.7_Nd3ZnN_4242.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_NaNdTl2_4434.yaml_relaxed.cif,-0.0003027469,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaNdTl2_4434.yaml_relaxed.cif,-0.2521776,llama2_70B_1.0_0.7_NaNdTl2_4434.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YAlPt2_3812.yaml_relaxed.cif,-0.00083439425,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YAlPt2_3812.yaml_relaxed.cif,-1.1953275,llama2_70B_1.0_0.7_YAlPt2_3812.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2IrPd_3836.yaml_relaxed.cif,-0.0020085536,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2IrPd_3836.yaml_relaxed.cif,-0.15867136,llama2_70B_1.0_0.7_Mn2IrPd_3836.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_NdRh_4886.yaml_relaxed.cif,-0.00039040297,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdRh_4886.yaml_relaxed.cif,-0.63454646,llama2_70B_1.0_0.7_NdRh_4886.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Zn2CuS2_4534.yaml_relaxed.cif,1.0005246,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Zn2CuS2_4534.yaml_relaxed.cif,-0.6626004,llama2_70B_1.0_0.7_Zn2CuS2_4534.yaml,2.8,1.9390719429665317
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2MnSeO6_4399.yaml_relaxed.cif,0.0027797297,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2MnSeO6_4399.yaml_relaxed.cif,-1.5128584,llama2_70B_1.0_0.7_Rb2MnSeO6_4399.yaml,4.0,3.82099463490856
LLaMA2-70B,llama2_70B_1.0_0.7_Ta3AlO6_3960.yaml_relaxed.cif,0.0030780956,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ta3AlO6_3960.yaml_relaxed.cif,-2.83487,llama2_70B_1.0_0.7_Ta3AlO6_3960.yaml,3.2,1.1661903789690602
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LLaMA2-70B,llama2_70B_1.0_0.7_Tm2GeS4_4761.yaml_relaxed.cif,0.99925494,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2GeS4_4761.yaml_relaxed.cif,-1.6900527,llama2_70B_1.0_0.7_Tm2GeS4_4761.yaml,2.0,1.0690449676496976
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LLaMA2-70B,llama2_70B_1.0_0.7_MgCdPd2_3765.yaml_relaxed.cif,-0.00078266114,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgCdPd2_3765.yaml_relaxed.cif,-0.5559317,llama2_70B_1.0_0.7_MgCdPd2_3765.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn4V_4002.yaml_relaxed.cif,-0.0023107417,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn4V_4002.yaml_relaxed.cif,-0.09208471,llama2_70B_1.0_0.7_Mn4V_4002.yaml,7.466666666666667,0.498887651569859
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LLaMA2-70B,llama2_70B_1.0_0.7_Sr3WO6_4231.yaml_relaxed.cif,0.99887097,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3WO6_4231.yaml_relaxed.cif,-2.9356833,llama2_70B_1.0_0.7_Sr3WO6_4231.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_1.0_0.7_SrEuN2_4879.yaml_relaxed.cif,-0.0010327362,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrEuN2_4879.yaml_relaxed.cif,-0.87027895,llama2_70B_1.0_0.7_SrEuN2_4879.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tm3AlC_4126.yaml_relaxed.cif,0.0005390942,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm3AlC_4126.yaml_relaxed.cif,-0.42746496,llama2_70B_1.0_0.7_Tm3AlC_4126.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_Mg4Sn_4476.yaml_relaxed.cif,0.00027110428,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg4Sn_4476.yaml_relaxed.cif,0.15153095,llama2_70B_1.0_0.7_Mg4Sn_4476.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_NdGa2_4449.yaml_relaxed.cif,2.8677285e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdGa2_4449.yaml_relaxed.cif,-0.61720514,llama2_70B_1.0_0.7_NdGa2_4449.yaml,9.333333333333334,4.714045207910316
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LLaMA2-70B,llama2_70B_1.0_0.7_Sr2IrAu_4670.yaml_relaxed.cif,-0.0007083714,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2IrAu_4670.yaml_relaxed.cif,-0.2596239,llama2_70B_1.0_0.7_Sr2IrAu_4670.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn4Al11_4193.yaml_relaxed.cif,-0.00031973422,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn4Al11_4193.yaml_relaxed.cif,-0.22084114,llama2_70B_1.0_0.7_Mn4Al11_4193.yaml,5.066666666666666,2.4621580416825846
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2SnPd_4772.yaml_relaxed.cif,0.0004298836,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2SnPd_4772.yaml_relaxed.cif,-0.61233723,llama2_70B_1.0_0.7_Nd2SnPd_4772.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3VO8_3815.yaml_relaxed.cif,0.999215,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3VO8_3815.yaml_relaxed.cif,-1.9737608,llama2_70B_1.0_0.7_Mg3VO8_3815.yaml,2.5,1.707825127659933
LLaMA2-70B,llama2_70B_1.0_0.7_MnZn2Se_3924.yaml_relaxed.cif,-0.0012147464,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnZn2Se_3924.yaml_relaxed.cif,-0.1842942,llama2_70B_1.0_0.7_MnZn2Se_3924.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb(NiS)2_4092.yaml_relaxed.cif,-9.835884e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb(NiS)2_4092.yaml_relaxed.cif,-0.9100921,llama2_70B_1.0_0.7_Rb(NiS)2_4092.yaml,6.4,4.800000000000001
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LLaMA2-70B,llama2_70B_1.0_0.7_TbMgAu2_4410.yaml_relaxed.cif,-0.00027917698,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbMgAu2_4410.yaml_relaxed.cif,-0.777825,llama2_70B_1.0_0.7_TbMgAu2_4410.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2IrRh_4307.yaml_relaxed.cif,-0.0029466115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2IrRh_4307.yaml_relaxed.cif,-0.18408857,llama2_70B_1.0_0.7_Mn2IrRh_4307.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_RbOF_4240.yaml_relaxed.cif,0.9988934,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbOF_4240.yaml_relaxed.cif,-1.8584301,llama2_70B_1.0_0.7_RbOF_4240.yaml,4.666666666666667,2.8674417556808756
LLaMA2-70B,llama2_70B_1.0_0.7_Na2IrRh_4245.yaml_relaxed.cif,-0.00047785416,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Na2IrRh_4245.yaml_relaxed.cif,0.6842725,llama2_70B_1.0_0.7_Na2IrRh_4245.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tb2MgAl_4191.yaml_relaxed.cif,-0.00044877082,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2MgAl_4191.yaml_relaxed.cif,-0.24701586,llama2_70B_1.0_0.7_Tb2MgAl_4191.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2TlSnO6_4812.yaml_relaxed.cif,0.005371608,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2TlSnO6_4812.yaml_relaxed.cif,-1.3287835,llama2_70B_1.0_0.7_Rb2TlSnO6_4812.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_SrNdCu2_3838.yaml_relaxed.cif,-0.00084976107,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrNdCu2_3838.yaml_relaxed.cif,-0.054388627,llama2_70B_1.0_0.7_SrNdCu2_3838.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ta2O3_4637.yaml_relaxed.cif,0.0027007088,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ta2O3_4637.yaml_relaxed.cif,-2.410098,llama2_70B_1.0_0.7_Ta2O3_4637.yaml,3.0,0.7745966692414834
LLaMA2-70B,llama2_70B_1.0_0.7_MnP2Pt_4453.yaml_relaxed.cif,-0.00036516413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnP2Pt_4453.yaml_relaxed.cif,-0.3405071,llama2_70B_1.0_0.7_MnP2Pt_4453.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tb2AlNi_4042.yaml_relaxed.cif,-0.00039730966,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2AlNi_4042.yaml_relaxed.cif,-0.35491902,llama2_70B_1.0_0.7_Tb2AlNi_4042.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nb3CoO12_3987.yaml_relaxed.cif,1.0022855,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nb3CoO12_3987.yaml_relaxed.cif,-2.0420117,llama2_70B_1.0_0.7_Nb3CoO12_3987.yaml,1.875,0.8569568250501305
LLaMA2-70B,llama2_70B_1.0_0.7_NbSn_4643.yaml_relaxed.cif,0.0011106916,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NbSn_4643.yaml_relaxed.cif,-0.073228754,llama2_70B_1.0_0.7_NbSn_4643.yaml,9.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tm2AlIr_3809.yaml_relaxed.cif,-6.717071e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2AlIr_3809.yaml_relaxed.cif,-0.6863686,llama2_70B_1.0_0.7_Tm2AlIr_3809.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TmPd2_4549.yaml_relaxed.cif,7.773191e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmPd2_4549.yaml_relaxed.cif,-0.93000317,llama2_70B_1.0_0.7_TmPd2_4549.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TiPO3_4820.yaml_relaxed.cif,0.0007412955,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiPO3_4820.yaml_relaxed.cif,-2.3989644,llama2_70B_1.0_0.7_TiPO3_4820.yaml,2.3,1.1874342087037917
LLaMA2-70B,llama2_70B_1.0_0.7_NaY2Mn_4071.yaml_relaxed.cif,-0.0016451813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaY2Mn_4071.yaml_relaxed.cif,0.35362223,llama2_70B_1.0_0.7_NaY2Mn_4071.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2N3_4856.yaml_relaxed.cif,1.0004675,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg2N3_4856.yaml_relaxed.cif,-0.34682328,llama2_70B_1.0_0.7_Mg2N3_4856.yaml,2.55,1.499166435056495
LLaMA2-70B,llama2_70B_1.0_0.7_TmFeO2_3972.yaml_relaxed.cif,0.0027376898,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmFeO2_3972.yaml_relaxed.cif,-2.6485403,llama2_70B_1.0_0.7_TmFeO2_3972.yaml,3.625,0.4841229182759271
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2Ru_4833.yaml_relaxed.cif,-0.00093109533,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2Ru_4833.yaml_relaxed.cif,-0.27157107,llama2_70B_1.0_0.7_Ti2Ru_4833.yaml,1.3333333333333333,0.4714045207910317
LLaMA2-70B,llama2_70B_1.0_0.7_Zn(CuSe)2_4164.yaml_relaxed.cif,1.0027434,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Zn(CuSe)2_4164.yaml_relaxed.cif,-0.41927022,llama2_70B_1.0_0.7_Zn(CuSe)2_4164.yaml,4.4,1.0198039027185568
LLaMA2-70B,llama2_70B_1.0_0.7_V3IrO8_4143.yaml_relaxed.cif,5.7801604e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V3IrO8_4143.yaml_relaxed.cif,-1.9656982,llama2_70B_1.0_0.7_V3IrO8_4143.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_0.7_Ti17B8_4507.yaml_relaxed.cif,-0.00029466674,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti17B8_4507.yaml_relaxed.cif,-0.4861783,llama2_70B_1.0_0.7_Ti17B8_4507.yaml,2.72,1.4565713164826497
LLaMA2-70B,llama2_70B_1.0_0.7_Y2MnCuO6_3980.yaml_relaxed.cif,-0.0034438297,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2MnCuO6_3980.yaml_relaxed.cif,-2.7205868,llama2_70B_1.0_0.7_Y2MnCuO6_3980.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_0.7_MnCu_4432.yaml_relaxed.cif,-0.0015735254,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnCu_4432.yaml_relaxed.cif,0.1436972,llama2_70B_1.0_0.7_MnCu_4432.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Na2TiAlO6_4354.yaml_relaxed.cif,-0.003564451,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Na2TiAlO6_4354.yaml_relaxed.cif,-2.3356562,llama2_70B_1.0_0.7_Na2TiAlO6_4354.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2CoNi_4335.yaml_relaxed.cif,-0.0022990927,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2CoNi_4335.yaml_relaxed.cif,-0.062388167,llama2_70B_1.0_0.7_Mn2CoNi_4335.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2SnW_4555.yaml_relaxed.cif,-0.0004850775,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2SnW_4555.yaml_relaxed.cif,0.053365976,llama2_70B_1.0_0.7_Mn2SnW_4555.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_NdSbO2_4154.yaml_relaxed.cif,1.0012492,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdSbO2_4154.yaml_relaxed.cif,-2.4425447,llama2_70B_1.0_0.7_NdSbO2_4154.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Ta3W2_4754.yaml_relaxed.cif,0.00091776997,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ta3W2_4754.yaml_relaxed.cif,1.4164208,llama2_70B_1.0_0.7_Ta3W2_4754.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_RbPH3_4940.yaml_relaxed.cif,0.99816895,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbPH3_4940.yaml_relaxed.cif,-0.2655743,llama2_70B_1.0_0.7_RbPH3_4940.yaml,2.2,1.9390719429665315
LLaMA2-70B,llama2_70B_1.0_0.7_Tb2MnSn_3971.yaml_relaxed.cif,0.0002772212,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2MnSn_3971.yaml_relaxed.cif,-0.12964688,llama2_70B_1.0_0.7_Tb2MnSn_3971.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y3InN_4516.yaml_relaxed.cif,-0.0026346073,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y3InN_4516.yaml_relaxed.cif,-1.0649524,llama2_70B_1.0_0.7_Y3InN_4516.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2GaPt5_4880.yaml_relaxed.cif,-0.0005267523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2GaPt5_4880.yaml_relaxed.cif,-0.85612655,llama2_70B_1.0_0.7_Ti2GaPt5_4880.yaml,6.625,1.6909686573085854
LLaMA2-70B,llama2_70B_1.0_0.7_PmCdO3_4538.yaml_relaxed.cif,0.0016799681,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_PmCdO3_4538.yaml_relaxed.cif,-1.8245853,llama2_70B_1.0_0.7_PmCdO3_4538.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Na2HPd_4765.yaml_relaxed.cif,-0.0017533787,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Na2HPd_4765.yaml_relaxed.cif,-0.22145207,llama2_70B_1.0_0.7_Na2HPd_4765.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_1.0_0.7_Pm(NiO2)2_3864.yaml_relaxed.cif,0.9994054,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Pm(NiO2)2_3864.yaml_relaxed.cif,-1.8554231,llama2_70B_1.0_0.7_Pm(NiO2)2_3864.yaml,3.7142857142857144,1.4356965173029843
LLaMA2-70B,llama2_70B_1.0_0.7_NdCuO4_3826.yaml_relaxed.cif,0.9962952,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdCuO4_3826.yaml_relaxed.cif,-1.8051317,llama2_70B_1.0_0.7_NdCuO4_3826.yaml,1.9166666666666667,1.2555432644432805
LLaMA2-70B,llama2_70B_1.0_0.7_Mn(CuO2)2_3848.yaml_relaxed.cif,-0.002832085,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn(CuO2)2_3848.yaml_relaxed.cif,-1.2599972,llama2_70B_1.0_0.7_Mn(CuO2)2_3848.yaml,4.571428571428571,0.9035079029052514
LLaMA2-70B,llama2_70B_1.0_0.7_YAlO2_4292.yaml_relaxed.cif,1.002057,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YAlO2_4292.yaml_relaxed.cif,-2.955556,llama2_70B_1.0_0.7_YAlO2_4292.yaml,2.1875,1.4670868242881878
LLaMA2-70B,llama2_70B_1.0_0.7_NaMnF6_4040.yaml_relaxed.cif,1.0001771,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaMnF6_4040.yaml_relaxed.cif,-2.5325956,llama2_70B_1.0_0.7_NaMnF6_4040.yaml,2.25,2.165063509461097
LLaMA2-70B,llama2_70B_1.0_0.7_Yb2AlN4_4607.yaml_relaxed.cif,0.0005964041,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Yb2AlN4_4607.yaml_relaxed.cif,-0.52007455,llama2_70B_1.0_0.7_Yb2AlN4_4607.yaml,2.4285714285714284,1.6781914463529615
LLaMA2-70B,llama2_70B_1.0_0.7_NaNd2Pd_4857.yaml_relaxed.cif,-6.1772764e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaNd2Pd_4857.yaml_relaxed.cif,-0.32535243,llama2_70B_1.0_0.7_NaNd2Pd_4857.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_TbMnGa2_3800.yaml_relaxed.cif,-0.0020823032,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbMnGa2_3800.yaml_relaxed.cif,-0.4418973,llama2_70B_1.0_0.7_TbMnGa2_3800.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_1.0_0.7_Tb3GaN_4910.yaml_relaxed.cif,-0.0012218468,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb3GaN_4910.yaml_relaxed.cif,-1.048579,llama2_70B_1.0_0.7_Tb3GaN_4910.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2GaNi5O12_4211.yaml_relaxed.cif,1.0006878,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2GaNi5O12_4211.yaml_relaxed.cif,-1.5663759,llama2_70B_1.0_0.7_Nd2GaNi5O12_4211.yaml,3.2,1.5033296378372907
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2TlPt_3873.yaml_relaxed.cif,-2.6408583e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg2TlPt_3873.yaml_relaxed.cif,-0.45095643,llama2_70B_1.0_0.7_Mg2TlPt_3873.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Mg3MnO4_4734.yaml_relaxed.cif,0.9941946,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3MnO4_4734.yaml_relaxed.cif,-2.7351685,llama2_70B_1.0_0.7_Mg3MnO4_4734.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3Sn2_4975.yaml_relaxed.cif,-2.0548701e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3Sn2_4975.yaml_relaxed.cif,-0.13570297,llama2_70B_1.0_0.7_Mg3Sn2_4975.yaml,5.2,1.32664991614216
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2NiSnF6_4982.yaml_relaxed.cif,0.99572897,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg2NiSnF6_4982.yaml_relaxed.cif,-2.8832,llama2_70B_1.0_0.7_Mg2NiSnF6_4982.yaml,2.4,0.48989794855663565
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2Pd_4023.yaml_relaxed.cif,-0.0014868751,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2Pd_4023.yaml_relaxed.cif,0.022858158,llama2_70B_1.0_0.7_Mn2Pd_4023.yaml,8.666666666666666,0.4714045207910317
LLaMA2-70B,llama2_70B_1.0_0.7_YMn2O6_3891.yaml_relaxed.cif,1.0005432,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YMn2O6_3891.yaml_relaxed.cif,-2.0649738,llama2_70B_1.0_0.7_YMn2O6_3891.yaml,2.5555555555555554,1.8019194155807616
LLaMA2-70B,llama2_70B_1.0_0.7_Tb3MgO8_4060.yaml_relaxed.cif,0.0011470132,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb3MgO8_4060.yaml_relaxed.cif,-2.5181346,llama2_70B_1.0_0.7_Tb3MgO8_4060.yaml,4.666666666666667,2.357022603955158
LLaMA2-70B,llama2_70B_1.0_0.7_YTlSn2_4887.yaml_relaxed.cif,0.00060075894,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YTlSn2_4887.yaml_relaxed.cif,-0.4023996,llama2_70B_1.0_0.7_YTlSn2_4887.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_MnCd_4407.yaml_relaxed.cif,-0.0022603162,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnCd_4407.yaml_relaxed.cif,0.28108123,llama2_70B_1.0_0.7_MnCd_4407.yaml,11.5,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_Nd(CuSn)2_3829.yaml_relaxed.cif,0.0010422654,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd(CuSn)2_3829.yaml_relaxed.cif,-0.41698018,llama2_70B_1.0_0.7_Nd(CuSn)2_3829.yaml,5.2,5.5641710972974225
LLaMA2-70B,llama2_70B_1.0_0.7_Sr3Ti_4120.yaml_relaxed.cif,-0.00021607056,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3Ti_4120.yaml_relaxed.cif,0.40884122,llama2_70B_1.0_0.7_Sr3Ti_4120.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb3SO5_4558.yaml_relaxed.cif,0.87821615,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3SO5_4558.yaml_relaxed.cif,-1.3386161,llama2_70B_1.0_0.7_Rb3SO5_4558.yaml,2.111111111111111,1.6629588385661962
LLaMA2-70B,llama2_70B_1.0_0.7_PmPt3_4636.yaml_relaxed.cif,-0.0013225041,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_PmPt3_4636.yaml_relaxed.cif,-0.8642286,llama2_70B_1.0_0.7_PmPt3_4636.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TbNiSn3_4255.yaml_relaxed.cif,0.0008596815,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbNiSn3_4255.yaml_relaxed.cif,-0.394894,llama2_70B_1.0_0.7_TbNiSn3_4255.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_1.0_0.7_VNi4_4544.yaml_relaxed.cif,5.1937997e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_VNi4_4544.yaml_relaxed.cif,-0.21306387,llama2_70B_1.0_0.7_VNi4_4544.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2FePt_4890.yaml_relaxed.cif,-0.0020553581,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2FePt_4890.yaml_relaxed.cif,-0.10643338,llama2_70B_1.0_0.7_Mn2FePt_4890.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tm2Sn_4463.yaml_relaxed.cif,0.00014136732,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2Sn_4463.yaml_relaxed.cif,-0.59204674,llama2_70B_1.0_0.7_Tm2Sn_4463.yaml,8.0,4.242640687119285
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2Ga_4064.yaml_relaxed.cif,-0.0019031689,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2Ga_4064.yaml_relaxed.cif,0.7359687,llama2_70B_1.0_0.7_Mn2Ga_4064.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YMn4O8_4920.yaml_relaxed.cif,0.0008580461,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YMn4O8_4920.yaml_relaxed.cif,-2.0673125,llama2_70B_1.0_0.7_YMn4O8_4920.yaml,3.076923076923077,1.4390989949130544
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2NiW_3844.yaml_relaxed.cif,-0.000847958,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2NiW_3844.yaml_relaxed.cif,-0.17812343,llama2_70B_1.0_0.7_Ti2NiW_3844.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_NdFeGe_3981.yaml_relaxed.cif,-0.0011003017,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdFeGe_3981.yaml_relaxed.cif,-0.4561651,llama2_70B_1.0_0.7_NdFeGe_3981.yaml,5.333333333333333,1.885618083164127
LLaMA2-70B,llama2_70B_1.0_0.7_Sr3MnO_3862.yaml_relaxed.cif,-0.000860285,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3MnO_3862.yaml_relaxed.cif,-1.0536898,llama2_70B_1.0_0.7_Sr3MnO_3862.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2GaSe3_4070.yaml_relaxed.cif,0.99620235,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2GaSe3_4070.yaml_relaxed.cif,-1.1233324,llama2_70B_1.0_0.7_Rb2GaSe3_4070.yaml,2.6666666666666665,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_0.7_Sr2GaWO6_4984.yaml_relaxed.cif,0.44408244,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2GaWO6_4984.yaml_relaxed.cif,-2.7484357,llama2_70B_1.0_0.7_Sr2GaWO6_4984.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_RbHg_3955.yaml_relaxed.cif,-0.0012954473,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbHg_3955.yaml_relaxed.cif,-0.2292357,llama2_70B_1.0_0.7_RbHg_3955.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tm2GaIr_4513.yaml_relaxed.cif,-0.0005256906,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm2GaIr_4513.yaml_relaxed.cif,-0.79467916,llama2_70B_1.0_0.7_Tm2GaIr_4513.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Zn2Pt3S4_4666.yaml_relaxed.cif,1.0006891,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Zn2Pt3S4_4666.yaml_relaxed.cif,-0.7583575,llama2_70B_1.0_0.7_Zn2Pt3S4_4666.yaml,2.888888888888889,0.7370277311900889
LLaMA2-70B,llama2_70B_1.0_0.7_Ti3ZnO6_3814.yaml_relaxed.cif,-0.0018313713,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti3ZnO6_3814.yaml_relaxed.cif,-2.9010117,llama2_70B_1.0_0.7_Ti3ZnO6_3814.yaml,3.0,1.7320508075688772
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LLaMA2-70B,llama2_70B_1.0_0.7_Y2PdRh_4111.yaml_relaxed.cif,-0.0001488924,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2PdRh_4111.yaml_relaxed.cif,-0.8758553,llama2_70B_1.0_0.7_Y2PdRh_4111.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YCdC3_4265.yaml_relaxed.cif,0.00031805038,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YCdC3_4265.yaml_relaxed.cif,1.8290576,llama2_70B_1.0_0.7_YCdC3_4265.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_Nd3Hg_3912.yaml_relaxed.cif,-0.00088208914,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3Hg_3912.yaml_relaxed.cif,-0.12810907,llama2_70B_1.0_0.7_Nd3Hg_3912.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb3N_4342.yaml_relaxed.cif,-0.0026142448,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3N_4342.yaml_relaxed.cif,0.87373555,llama2_70B_1.0_0.7_Rb3N_4342.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y3SnO_4809.yaml_relaxed.cif,-0.0006414093,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y3SnO_4809.yaml_relaxed.cif,-1.7882085,llama2_70B_1.0_0.7_Y3SnO_4809.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_TiSbS2_4404.yaml_relaxed.cif,1.0001743,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiSbS2_4404.yaml_relaxed.cif,-1.104509,llama2_70B_1.0_0.7_TiSbS2_4404.yaml,2.625,1.1110243021644486
LLaMA2-70B,llama2_70B_1.0_0.7_Sr2MnNiO6_4550.yaml_relaxed.cif,0.0013379417,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2MnNiO6_4550.yaml_relaxed.cif,-2.1578023,llama2_70B_1.0_0.7_Sr2MnNiO6_4550.yaml,3.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_Y3N2O5_3757.yaml_relaxed.cif,0.9999168,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y3N2O5_3757.yaml_relaxed.cif,-2.5403535,llama2_70B_1.0_0.7_Y3N2O5_3757.yaml,2.55,1.16081867662439
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2NdTlO6_3830.yaml_relaxed.cif,-0.00075883046,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2NdTlO6_3830.yaml_relaxed.cif,-1.5882792,llama2_70B_1.0_0.7_Rb2NdTlO6_3830.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Zn3GeN_4162.yaml_relaxed.cif,0.00065784156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Zn3GeN_4162.yaml_relaxed.cif,-0.047161207,llama2_70B_1.0_0.7_Zn3GeN_4162.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2MnSnO6_4194.yaml_relaxed.cif,0.000989724,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2MnSnO6_4194.yaml_relaxed.cif,-2.631138,llama2_70B_1.0_0.7_Ti2MnSnO6_4194.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_YMnF6_4894.yaml_relaxed.cif,1.0014715,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YMnF6_4894.yaml_relaxed.cif,-3.5614586,llama2_70B_1.0_0.7_YMnF6_4894.yaml,2.25,1.713913650100261
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LLaMA2-70B,llama2_70B_1.0_0.7_Zn2GaO2_3911.yaml_relaxed.cif,1.0004917,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Zn2GaO2_3911.yaml_relaxed.cif,-1.2648766,llama2_70B_1.0_0.7_Zn2GaO2_3911.yaml,3.0,0.7745966692414834
LLaMA2-70B,llama2_70B_1.0_0.7_Rb3PO4_3818.yaml_relaxed.cif,0.9993845,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3PO4_3818.yaml_relaxed.cif,-2.5119457,llama2_70B_1.0_0.7_Rb3PO4_3818.yaml,2.125,1.2686114456365274
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2CuBr7_4570.yaml_relaxed.cif,-0.002890963,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2CuBr7_4570.yaml_relaxed.cif,-0.6261157,llama2_70B_1.0_0.7_Rb2CuBr7_4570.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Sr2HgPt_4746.yaml_relaxed.cif,-0.0015616566,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2HgPt_4746.yaml_relaxed.cif,-0.6807703,llama2_70B_1.0_0.7_Sr2HgPt_4746.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Sc2SnPd_4694.yaml_relaxed.cif,0.00044978037,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sc2SnPd_4694.yaml_relaxed.cif,-0.75919867,llama2_70B_1.0_0.7_Sc2SnPd_4694.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TiAl5_4938.yaml_relaxed.cif,0.00078092143,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiAl5_4938.yaml_relaxed.cif,-0.2940242,llama2_70B_1.0_0.7_TiAl5_4938.yaml,11.88888888888889,0.31426968052735443
LLaMA2-70B,llama2_70B_1.0_0.7_YMn2O4_4559.yaml_relaxed.cif,1.0006601,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YMn2O4_4559.yaml_relaxed.cif,-2.5996888,llama2_70B_1.0_0.7_YMn2O4_4559.yaml,2.857142857142857,1.6413036132965795
LLaMA2-70B,llama2_70B_1.0_0.7_NiSnO4_4306.yaml_relaxed.cif,1.0010161,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NiSnO4_4306.yaml_relaxed.cif,-1.1319268,llama2_70B_1.0_0.7_NiSnO4_4306.yaml,2.8333333333333335,1.4624940645653537
LLaMA2-70B,llama2_70B_1.0_0.7_Y2Fe9_4997.yaml_relaxed.cif,-0.0010633096,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2Fe9_4997.yaml_relaxed.cif,0.010232002,llama2_70B_1.0_0.7_Y2Fe9_4997.yaml,6.0,2.3159525823376357
LLaMA2-70B,llama2_70B_1.0_0.7_Y2ZnSn_4813.yaml_relaxed.cif,-0.0012407303,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2ZnSn_4813.yaml_relaxed.cif,-0.6266365,llama2_70B_1.0_0.7_Y2ZnSn_4813.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb3CuF6_3835.yaml_relaxed.cif,0.99718595,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb3CuF6_3835.yaml_relaxed.cif,-2.5852432,llama2_70B_1.0_0.7_Rb3CuF6_3835.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_MnVO2_4837.yaml_relaxed.cif,-0.0012336597,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnVO2_4837.yaml_relaxed.cif,-1.5347728,llama2_70B_1.0_0.7_MnVO2_4837.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TiNbCu2_4710.yaml_relaxed.cif,0.00015424192,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiNbCu2_4710.yaml_relaxed.cif,-0.015256122,llama2_70B_1.0_0.7_TiNbCu2_4710.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Na2SnO_4045.yaml_relaxed.cif,0.001183413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Na2SnO_4045.yaml_relaxed.cif,-0.90036094,llama2_70B_1.0_0.7_Na2SnO_4045.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Ni3Rh_4709.yaml_relaxed.cif,0.00027313828,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ni3Rh_4709.yaml_relaxed.cif,0.013388649,llama2_70B_1.0_0.7_Ni3Rh_4709.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_RbSnO3_4816.yaml_relaxed.cif,0.0021068826,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbSnO3_4816.yaml_relaxed.cif,-1.6840277,llama2_70B_1.0_0.7_RbSnO3_4816.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3AlN_4483.yaml_relaxed.cif,0.00026804954,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3AlN_4483.yaml_relaxed.cif,-0.83511794,llama2_70B_1.0_0.7_Nd3AlN_4483.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_MgZnF6_3888.yaml_relaxed.cif,1.0014511,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgZnF6_3888.yaml_relaxed.cif,-2.6645525,llama2_70B_1.0_0.7_MgZnF6_3888.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_0.7_NaY2_4671.yaml_relaxed.cif,-0.0030756071,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaY2_4671.yaml_relaxed.cif,0.23359546,llama2_70B_1.0_0.7_NaY2_4671.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_1.0_0.7_V2CuAu_4488.yaml_relaxed.cif,-4.5388937e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2CuAu_4488.yaml_relaxed.cif,0.100447685,llama2_70B_1.0_0.7_V2CuAu_4488.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YIrO3_3997.yaml_relaxed.cif,0.9992473,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YIrO3_3997.yaml_relaxed.cif,-2.3879654,llama2_70B_1.0_0.7_YIrO3_3997.yaml,3.6,1.6248076809271923
LLaMA2-70B,llama2_70B_1.0_0.7_PbClO_4560.yaml_relaxed.cif,0.9979012,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_PbClO_4560.yaml_relaxed.cif,-1.2366703,llama2_70B_1.0_0.7_PbClO_4560.yaml,1.9166666666666667,0.8620067027323834
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2PtBrCl4_3921.yaml_relaxed.cif,-0.00045000762,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2PtBrCl4_3921.yaml_relaxed.cif,-1.3189149,llama2_70B_1.0_0.7_Rb2PtBrCl4_3921.yaml,4.0,2.449489742783178
LLaMA2-70B,llama2_70B_1.0_0.7_Tb3YN13_3973.yaml_relaxed.cif,1.0040118,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb3YN13_3973.yaml_relaxed.cif,-0.8327007,llama2_70B_1.0_0.7_Tb3YN13_3973.yaml,2.0,1.5718104959867516
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2Pt_3943.yaml_relaxed.cif,-0.001173865,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2Pt_3943.yaml_relaxed.cif,-0.744434,llama2_70B_1.0_0.7_Ti2Pt_3943.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3GaO6_4465.yaml_relaxed.cif,0.9992142,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3GaO6_4465.yaml_relaxed.cif,-1.9772922,llama2_70B_1.0_0.7_Mn3GaO6_4465.yaml,3.2,0.8717797887081347
LLaMA2-70B,llama2_70B_1.0_0.7_V2CrSbO6_3822.yaml_relaxed.cif,0.0033286735,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2CrSbO6_3822.yaml_relaxed.cif,-2.064942,llama2_70B_1.0_0.7_V2CrSbO6_3822.yaml,4.2,1.1661903789690602
LLaMA2-70B,llama2_70B_1.0_0.7_TmGa2_4928.yaml_relaxed.cif,-0.00087512285,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmGa2_4928.yaml_relaxed.cif,-0.59634286,llama2_70B_1.0_0.7_TmGa2_4928.yaml,6.333333333333333,0.4714045207910317
LLaMA2-70B,llama2_70B_1.0_0.7_Na3MnF6_4424.yaml_relaxed.cif,0.9976517,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Na3MnF6_4424.yaml_relaxed.cif,-2.9917188,llama2_70B_1.0_0.7_Na3MnF6_4424.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2PS4_4109.yaml_relaxed.cif,1.003056,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2PS4_4109.yaml_relaxed.cif,-0.6723772,llama2_70B_1.0_0.7_Rb2PS4_4109.yaml,3.7142857142857144,1.2777531299998797
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2MnNi_4150.yaml_relaxed.cif,-0.00075526536,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2MnNi_4150.yaml_relaxed.cif,0.045798853,llama2_70B_1.0_0.7_Nd2MnNi_4150.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_PmSnO2_4403.yaml_relaxed.cif,1.0030061,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_PmSnO2_4403.yaml_relaxed.cif,-2.6113644,llama2_70B_1.0_0.7_PmSnO2_4403.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_RbZn3_3991.yaml_relaxed.cif,-0.00021767616,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbZn3_3991.yaml_relaxed.cif,-0.092904225,llama2_70B_1.0_0.7_RbZn3_3991.yaml,7.5,2.598076211353316
LLaMA2-70B,llama2_70B_1.0_0.7_TbMn2Si_4861.yaml_relaxed.cif,-0.0017326102,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbMn2Si_4861.yaml_relaxed.cif,0.2059105,llama2_70B_1.0_0.7_TbMn2Si_4861.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TiMn3_4209.yaml_relaxed.cif,-0.0021561086,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TiMn3_4209.yaml_relaxed.cif,-0.1700214,llama2_70B_1.0_0.7_TiMn3_4209.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YNiSn2_3890.yaml_relaxed.cif,0.0012195855,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YNiSn2_3890.yaml_relaxed.cif,-0.56595266,llama2_70B_1.0_0.7_YNiSn2_3890.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_SrGdF4_3858.yaml_relaxed.cif,0.99207735,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrGdF4_3858.yaml_relaxed.cif,-4.172687,llama2_70B_1.0_0.7_SrGdF4_3858.yaml,4.333333333333333,1.247219128924647
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2AuSO6_3856.yaml_relaxed.cif,0.997396,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2AuSO6_3856.yaml_relaxed.cif,-1.6163007,llama2_70B_1.0_0.7_Rb2AuSO6_3856.yaml,2.2,1.661324772583615
LLaMA2-70B,llama2_70B_1.0_0.7_YMn2Ge_4083.yaml_relaxed.cif,-0.0016609356,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YMn2Ge_4083.yaml_relaxed.cif,-0.27908123,llama2_70B_1.0_0.7_YMn2Ge_4083.yaml,5.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2CdGa_3920.yaml_relaxed.cif,-0.00279136,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2CdGa_3920.yaml_relaxed.cif,0.32811922,llama2_70B_1.0_0.7_Mn2CdGa_3920.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mn(PO2)2_4470.yaml_relaxed.cif,1.0002149,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn(PO2)2_4470.yaml_relaxed.cif,-2.0484169,llama2_70B_1.0_0.7_Mn(PO2)2_4470.yaml,2.2857142857142856,1.0301575072754254
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2GaNi_4874.yaml_relaxed.cif,-0.0013884455,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2GaNi_4874.yaml_relaxed.cif,-0.13704056,llama2_70B_1.0_0.7_Mn2GaNi_4874.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Sr3B_4517.yaml_relaxed.cif,-0.002044011,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3B_4517.yaml_relaxed.cif,1.0809588,llama2_70B_1.0_0.7_Sr3B_4517.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb(MnS)2_4732.yaml_relaxed.cif,-0.0012980364,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb(MnS)2_4732.yaml_relaxed.cif,-1.0131527,llama2_70B_1.0_0.7_Rb(MnS)2_4732.yaml,4.8,1.6000000000000003
LLaMA2-70B,llama2_70B_1.0_0.7_NdSe_4542.yaml_relaxed.cif,-0.0012524724,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdSe_4542.yaml_relaxed.cif,-2.0489674,llama2_70B_1.0_0.7_NdSe_4542.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2NiRh_4926.yaml_relaxed.cif,-0.00082448125,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2NiRh_4926.yaml_relaxed.cif,-0.4949202,llama2_70B_1.0_0.7_Nd2NiRh_4926.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Y3RhN_4095.yaml_relaxed.cif,-0.0018491745,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y3RhN_4095.yaml_relaxed.cif,-0.8922075,llama2_70B_1.0_0.7_Y3RhN_4095.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3Zr13_4730.yaml_relaxed.cif,0.0010491088,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3Zr13_4730.yaml_relaxed.cif,0.05866894,llama2_70B_1.0_0.7_Mg3Zr13_4730.yaml,11.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Yb3Pt_4312.yaml_relaxed.cif,-0.001020968,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Yb3Pt_4312.yaml_relaxed.cif,-0.659906,llama2_70B_1.0_0.7_Yb3Pt_4312.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_MnSnS2_4057.yaml_relaxed.cif,0.0025975145,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MnSnS2_4057.yaml_relaxed.cif,-0.72110987,llama2_70B_1.0_0.7_MnSnS2_4057.yaml,3.25,0.4330127018922193
LLaMA2-70B,llama2_70B_1.0_0.7_Tb(GaO)3_4648.yaml_relaxed.cif,0.99994755,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb(GaO)3_4648.yaml_relaxed.cif,-1.9390072,llama2_70B_1.0_0.7_Tb(GaO)3_4648.yaml,2.5714285714285716,1.3997084244475304
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3PtCl6_4302.yaml_relaxed.cif,1.0009588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3PtCl6_4302.yaml_relaxed.cif,-1.8619747,llama2_70B_1.0_0.7_Mg3PtCl6_4302.yaml,2.9,1.0440306508910548
LLaMA2-70B,llama2_70B_1.0_0.7_RbH_4742.yaml_relaxed.cif,0.9966152,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbH_4742.yaml_relaxed.cif,-0.24380055,llama2_70B_1.0_0.7_RbH_4742.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_V2CrW_3945.yaml_relaxed.cif,-0.0015395358,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2CrW_3945.yaml_relaxed.cif,-0.031615615,llama2_70B_1.0_0.7_V2CrW_3945.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_RbPS2_4506.yaml_relaxed.cif,0.9986577,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbPS2_4506.yaml_relaxed.cif,-1.1513683,llama2_70B_1.0_0.7_RbPS2_4506.yaml,3.0,2.9154759474226504
LLaMA2-70B,llama2_70B_1.0_0.7_V2NiRu_3769.yaml_relaxed.cif,-0.0012659691,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2NiRu_3769.yaml_relaxed.cif,-0.2659605,llama2_70B_1.0_0.7_V2NiRu_3769.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YNO_3957.yaml_relaxed.cif,0.9984009,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YNO_3957.yaml_relaxed.cif,-2.0989194,llama2_70B_1.0_0.7_YNO_3957.yaml,2.25,1.479019945774904
LLaMA2-70B,llama2_70B_1.0_0.7_Tb3SnN_4300.yaml_relaxed.cif,0.00090773404,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb3SnN_4300.yaml_relaxed.cif,-1.2127645,llama2_70B_1.0_0.7_Tb3SnN_4300.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Y3O7_4304.yaml_relaxed.cif,1.0014498,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y3O7_4304.yaml_relaxed.cif,-2.8815002,llama2_70B_1.0_0.7_Y3O7_4304.yaml,3.05,1.6874537030686207
LLaMA2-70B,llama2_70B_1.0_0.7_Tm3Pt4_4314.yaml_relaxed.cif,-0.00076233223,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm3Pt4_4314.yaml_relaxed.cif,-1.2475737,llama2_70B_1.0_0.7_Tm3Pt4_4314.yaml,7.714285714285714,0.6998542122237652
LLaMA2-70B,llama2_70B_1.0_0.7_Ti3Mn_4303.yaml_relaxed.cif,-0.001687143,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti3Mn_4303.yaml_relaxed.cif,-0.047080696,llama2_70B_1.0_0.7_Ti3Mn_4303.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_YGa3_4155.yaml_relaxed.cif,-0.00076672435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YGa3_4155.yaml_relaxed.cif,-0.5277736,llama2_70B_1.0_0.7_YGa3_4155.yaml,5.25,2.7726341266023544
LLaMA2-70B,llama2_70B_1.0_0.7_Tb3MnO_4817.yaml_relaxed.cif,-0.0015109181,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb3MnO_4817.yaml_relaxed.cif,-1.1881396,llama2_70B_1.0_0.7_Tb3MnO_4817.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Sr(CaS2)2_4318.yaml_relaxed.cif,1.000782,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr(CaS2)2_4318.yaml_relaxed.cif,-1.9746275,llama2_70B_1.0_0.7_Sr(CaS2)2_4318.yaml,3.857142857142857,1.8844151368961313
LLaMA2-70B,llama2_70B_1.0_0.7_YAlO4_4331.yaml_relaxed.cif,1.0013226,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YAlO4_4331.yaml_relaxed.cif,-2.6108544,llama2_70B_1.0_0.7_YAlO4_4331.yaml,2.3333333333333335,1.5986105077709065
LLaMA2-70B,llama2_70B_1.0_0.7_RbBO2_4049.yaml_relaxed.cif,0.99782777,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbBO2_4049.yaml_relaxed.cif,-2.5009005,llama2_70B_1.0_0.7_RbBO2_4049.yaml,1.9375,1.1439378261076953
LLaMA2-70B,llama2_70B_1.0_0.7_V3CrO6_4259.yaml_relaxed.cif,0.9970659,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V3CrO6_4259.yaml_relaxed.cif,-2.4936993,llama2_70B_1.0_0.7_V3CrO6_4259.yaml,4.8,0.9797958971132713
LLaMA2-70B,llama2_70B_1.0_0.7_Sr3DyO6_4322.yaml_relaxed.cif,-0.00034131482,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3DyO6_4322.yaml_relaxed.cif,-2.6937938,llama2_70B_1.0_0.7_Sr3DyO6_4322.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_1.0_0.7_V2Pt_3992.yaml_relaxed.cif,-0.0010935776,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2Pt_3992.yaml_relaxed.cif,-0.3810835,llama2_70B_1.0_0.7_V2Pt_3992.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2MnAlO6_4050.yaml_relaxed.cif,0.27455303,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2MnAlO6_4050.yaml_relaxed.cif,-2.6244235,llama2_70B_1.0_0.7_Ti2MnAlO6_4050.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_1.0_0.7_TmMn4_4790.yaml_relaxed.cif,-0.0030997097,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmMn4_4790.yaml_relaxed.cif,0.5288168,llama2_70B_1.0_0.7_TmMn4_4790.yaml,2.4,0.8
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2PdPt_3773.yaml_relaxed.cif,-0.00040360913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2PdPt_3773.yaml_relaxed.cif,-0.93180513,llama2_70B_1.0_0.7_Nd2PdPt_3773.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_SrWO3_4532.yaml_relaxed.cif,0.99841106,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrWO3_4532.yaml_relaxed.cif,-2.464882,llama2_70B_1.0_0.7_SrWO3_4532.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_0.7_V2Pd_4855.yaml_relaxed.cif,0.0006273091,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2Pd_4855.yaml_relaxed.cif,-0.0947015,llama2_70B_1.0_0.7_V2Pd_4855.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_SrInAg2_4762.yaml_relaxed.cif,-0.00053762645,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrInAg2_4762.yaml_relaxed.cif,-0.33607575,llama2_70B_1.0_0.7_SrInAg2_4762.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3AlN_4298.yaml_relaxed.cif,-0.0012171343,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3AlN_4298.yaml_relaxed.cif,-0.4021088,llama2_70B_1.0_0.7_Mn3AlN_4298.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Zn(CuSe2)2_4798.yaml_relaxed.cif,1.0010353,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Zn(CuSe2)2_4798.yaml_relaxed.cif,-0.35464084,llama2_70B_1.0_0.7_Zn(CuSe2)2_4798.yaml,3.857142857142857,0.5150787536377127
LLaMA2-70B,llama2_70B_1.0_0.7_NaWO4_3816.yaml_relaxed.cif,0.9990022,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaWO4_3816.yaml_relaxed.cif,-1.6405898,llama2_70B_1.0_0.7_NaWO4_3816.yaml,2.6666666666666665,1.9293061504650377
LLaMA2-70B,llama2_70B_1.0_0.7_SrNi3P_4526.yaml_relaxed.cif,-0.00047148392,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrNi3P_4526.yaml_relaxed.cif,-0.51903075,llama2_70B_1.0_0.7_SrNi3P_4526.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3TiO6_4058.yaml_relaxed.cif,0.9975053,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3TiO6_4058.yaml_relaxed.cif,-2.5583975,llama2_70B_1.0_0.7_Mg3TiO6_4058.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2NiGe4_4461.yaml_relaxed.cif,-0.00064783543,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2NiGe4_4461.yaml_relaxed.cif,-0.50292265,llama2_70B_1.0_0.7_Ti2NiGe4_4461.yaml,9.428571428571429,1.7612611437054215
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3CuO6_4610.yaml_relaxed.cif,-0.0021311343,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3CuO6_4610.yaml_relaxed.cif,-1.3254752,llama2_70B_1.0_0.7_Mn3CuO6_4610.yaml,3.3,1.3453624047073711
LLaMA2-70B,llama2_70B_1.0_0.7_SrCa(WO3)2_3902.yaml_relaxed.cif,0.0011453666,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrCa(WO3)2_3902.yaml_relaxed.cif,-2.5190146,llama2_70B_1.0_0.7_SrCa(WO3)2_3902.yaml,3.9,3.1128764832546763
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3Zn_4687.yaml_relaxed.cif,-0.0022340529,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3Zn_4687.yaml_relaxed.cif,0.058669135,llama2_70B_1.0_0.7_Mn3Zn_4687.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nd3CuO4_4160.yaml_relaxed.cif,0.0015823878,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3CuO4_4160.yaml_relaxed.cif,-2.7210717,llama2_70B_1.0_0.7_Nd3CuO4_4160.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Sr2RuNO6_4696.yaml_relaxed.cif,0.9976672,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2RuNO6_4696.yaml_relaxed.cif,-2.1271014,llama2_70B_1.0_0.7_Sr2RuNO6_4696.yaml,2.4,2.009975124224178
LLaMA2-70B,llama2_70B_1.0_0.7_PmCu2_4416.yaml_relaxed.cif,-0.0009021163,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_PmCu2_4416.yaml_relaxed.cif,-0.18129916,llama2_70B_1.0_0.7_PmCu2_4416.yaml,6.666666666666667,2.357022603955158
LLaMA2-70B,llama2_70B_1.0_0.7_Sr2RuO6_3839.yaml_relaxed.cif,0.0021450445,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr2RuO6_3839.yaml_relaxed.cif,-2.1949887,llama2_70B_1.0_0.7_Sr2RuO6_3839.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_1.0_0.7_Mg3V_3993.yaml_relaxed.cif,0.00016159564,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3V_3993.yaml_relaxed.cif,0.23065993,llama2_70B_1.0_0.7_Mg3V_3993.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Pd3PtO6_4986.yaml_relaxed.cif,-0.0024601854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Pd3PtO6_4986.yaml_relaxed.cif,-0.8778621,llama2_70B_1.0_0.7_Pd3PtO6_4986.yaml,3.6,0.9165151389911681
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2TlBr7_4626.yaml_relaxed.cif,0.99423265,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2TlBr7_4626.yaml_relaxed.cif,-0.9780674,llama2_70B_1.0_0.7_Rb2TlBr7_4626.yaml,4.2,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2YGaCl6_4426.yaml_relaxed.cif,0.99914515,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2YGaCl6_4426.yaml_relaxed.cif,-2.2297382,llama2_70B_1.0_0.7_Rb2YGaCl6_4426.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_SrTmO3_3916.yaml_relaxed.cif,0.0012129769,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrTmO3_3916.yaml_relaxed.cif,-3.0830088,llama2_70B_1.0_0.7_SrTmO3_3916.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_MgTl2_4356.yaml_relaxed.cif,0.00019548833,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgTl2_4356.yaml_relaxed.cif,-0.0109844655,llama2_70B_1.0_0.7_MgTl2_4356.yaml,7.333333333333333,0.9428090415820634
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LLaMA2-70B,llama2_70B_1.0_0.7_Nd3Cu2_4595.yaml_relaxed.cif,0.0011242405,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd3Cu2_4595.yaml_relaxed.cif,0.03831941,llama2_70B_1.0_0.7_Nd3Cu2_4595.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2NiO6_4184.yaml_relaxed.cif,-8.751452e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2NiO6_4184.yaml_relaxed.cif,-1.2942153,llama2_70B_1.0_0.7_Mn2NiO6_4184.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_0.7_NaGaP4_4325.yaml_relaxed.cif,0.99958944,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaGaP4_4325.yaml_relaxed.cif,-0.2214049,llama2_70B_1.0_0.7_NaGaP4_4325.yaml,2.9166666666666665,0.6400954789890507
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2FeCoO6_4281.yaml_relaxed.cif,0.99974525,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2FeCoO6_4281.yaml_relaxed.cif,-1.6604404,llama2_70B_1.0_0.7_Mn2FeCoO6_4281.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_1.0_0.7_NaVF6_4586.yaml_relaxed.cif,1.0014801,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaVF6_4586.yaml_relaxed.cif,-2.9736648,llama2_70B_1.0_0.7_NaVF6_4586.yaml,2.25,2.165063509461097
LLaMA2-70B,llama2_70B_1.0_0.7_NdTlO3_4935.yaml_relaxed.cif,0.9839196,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NdTlO3_4935.yaml_relaxed.cif,-2.1499338,llama2_70B_1.0_0.7_NdTlO3_4935.yaml,3.6,1.2
LLaMA2-70B,llama2_70B_1.0_0.7_RbBS2_3982.yaml_relaxed.cif,0.9969746,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbBS2_3982.yaml_relaxed.cif,-1.2663891,llama2_70B_1.0_0.7_RbBS2_3982.yaml,3.0,2.9154759474226504
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LLaMA2-70B,llama2_70B_1.0_0.7_TbRu_4163.yaml_relaxed.cif,-0.00091096386,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbRu_4163.yaml_relaxed.cif,-0.3109632,llama2_70B_1.0_0.7_TbRu_4163.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nd(CoNi2)2_4793.yaml_relaxed.cif,-0.00038723275,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd(CoNi2)2_4793.yaml_relaxed.cif,-0.11877273,llama2_70B_1.0_0.7_Nd(CoNi2)2_4793.yaml,7.285714285714286,0.9583148474999098
LLaMA2-70B,llama2_70B_1.0_0.7_Y(CuSn)2_4360.yaml_relaxed.cif,0.0017207786,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y(CuSn)2_4360.yaml_relaxed.cif,-0.3883273,llama2_70B_1.0_0.7_Y(CuSn)2_4360.yaml,5.2,5.5641710972974225
LLaMA2-70B,llama2_70B_1.0_0.7_RbNbO2_4805.yaml_relaxed.cif,0.012705632,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbNbO2_4805.yaml_relaxed.cif,-2.2915466,llama2_70B_1.0_0.7_RbNbO2_4805.yaml,1.75,0.9682458365518543
LLaMA2-70B,llama2_70B_1.0_0.7_Sr3MnO4_3859.yaml_relaxed.cif,-0.002429247,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Sr3MnO4_3859.yaml_relaxed.cif,-2.7097232,llama2_70B_1.0_0.7_Sr3MnO4_3859.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_TbCu7_3781.yaml_relaxed.cif,-0.00014948472,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbCu7_3781.yaml_relaxed.cif,-0.11355871,llama2_70B_1.0_0.7_TbCu7_3781.yaml,7.0,0.7905694150420949
LLaMA2-70B,llama2_70B_1.0_0.7_Y2AlAu_4480.yaml_relaxed.cif,-0.0007459782,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Y2AlAu_4480.yaml_relaxed.cif,-0.6111053,llama2_70B_1.0_0.7_Y2AlAu_4480.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_YNb2Al_4999.yaml_relaxed.cif,0.0013488941,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_YNb2Al_4999.yaml_relaxed.cif,0.14102143,llama2_70B_1.0_0.7_YNb2Al_4999.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2NiH8_4447.yaml_relaxed.cif,0.998,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg2NiH8_4447.yaml_relaxed.cif,-0.23444209,llama2_70B_1.0_0.7_Mg2NiH8_4447.yaml,1.4545454545454546,1.1570838237598051
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LLaMA2-70B,llama2_70B_1.0_0.7_Ti3Ga5_4353.yaml_relaxed.cif,-0.00039588287,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti3Ga5_4353.yaml_relaxed.cif,-0.4199627,llama2_70B_1.0_0.7_Ti3Ga5_4353.yaml,5.125,3.887077951366553
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LLaMA2-70B,llama2_70B_1.0_0.7_NaNdF6_4015.yaml_relaxed.cif,1.0011692,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaNdF6_4015.yaml_relaxed.cif,-3.0097725,llama2_70B_1.0_0.7_NaNdF6_4015.yaml,3.25,1.713913650100261
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LLaMA2-70B,llama2_70B_1.0_0.7_Mg3AuF6_4216.yaml_relaxed.cif,1.0016416,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mg3AuF6_4216.yaml_relaxed.cif,-3.1807306,llama2_70B_1.0_0.7_Mg3AuF6_4216.yaml,2.9,0.9433981132056604
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LLaMA2-70B,llama2_70B_1.0_0.7_TmCdPt2_4062.yaml_relaxed.cif,-0.0015181564,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TmCdPt2_4062.yaml_relaxed.cif,-0.8664063,llama2_70B_1.0_0.7_TmCdPt2_4062.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_NaMn2OF4_4429.yaml_relaxed.cif,0.9989642,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_NaMn2OF4_4429.yaml_relaxed.cif,-2.668542,llama2_70B_1.0_0.7_NaMn2OF4_4429.yaml,2.625,1.2183492931011204
LLaMA2-70B,llama2_70B_1.0_0.7_RbPdF2_4740.yaml_relaxed.cif,0.00044171512,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_RbPdF2_4740.yaml_relaxed.cif,-1.8272294,llama2_70B_1.0_0.7_RbPdF2_4740.yaml,4.5,1.5
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LLaMA2-70B,llama2_70B_1.0_0.7_SrNd(CuO3)2_3778.yaml_relaxed.cif,-0.0002560541,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrNd(CuO3)2_3778.yaml_relaxed.cif,-2.133013,llama2_70B_1.0_0.7_SrNd(CuO3)2_3778.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_Tb2MnHg_4554.yaml_relaxed.cif,-0.002367437,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2MnHg_4554.yaml_relaxed.cif,-0.09272648,llama2_70B_1.0_0.7_Tb2MnHg_4554.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Nd2ZrTiO6_4701.yaml_relaxed.cif,0.0014030747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Nd2ZrTiO6_4701.yaml_relaxed.cif,-3.5724494,llama2_70B_1.0_0.7_Nd2ZrTiO6_4701.yaml,3.4,1.7435595774162693
LLaMA2-70B,llama2_70B_1.0_0.7_Mn2IrW_4420.yaml_relaxed.cif,-0.0017262176,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn2IrW_4420.yaml_relaxed.cif,-0.07977194,llama2_70B_1.0_0.7_Mn2IrW_4420.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Rb2CdGaF6_3779.yaml_relaxed.cif,0.98708534,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Rb2CdGaF6_3779.yaml_relaxed.cif,-2.8877563,llama2_70B_1.0_0.7_Rb2CdGaF6_3779.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_Mn3FeO6_4159.yaml_relaxed.cif,-0.0013317987,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Mn3FeO6_4159.yaml_relaxed.cif,-1.7748995,llama2_70B_1.0_0.7_Mn3FeO6_4159.yaml,3.6,1.4966629547095764
LLaMA2-70B,llama2_70B_1.0_0.7_Ti2CuW_4327.yaml_relaxed.cif,-0.0003341213,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ti2CuW_4327.yaml_relaxed.cif,-0.030159712,llama2_70B_1.0_0.7_Ti2CuW_4327.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Tb2NiSn2_3889.yaml_relaxed.cif,0.00073611364,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tb2NiSn2_3889.yaml_relaxed.cif,-0.6967709,llama2_70B_1.0_0.7_Tb2NiSn2_3889.yaml,2.4,1.3564659966250538
LLaMA2-70B,llama2_70B_1.0_0.7_TbMnZn2_4653.yaml_relaxed.cif,-0.0022498667,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_TbMnZn2_4653.yaml_relaxed.cif,-0.05223027,llama2_70B_1.0_0.7_TbMnZn2_4653.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_SrB2Ru_3771.yaml_relaxed.cif,-0.001329042,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_SrB2Ru_3771.yaml_relaxed.cif,-0.36136758,llama2_70B_1.0_0.7_SrB2Ru_3771.yaml,4.25,2.277608394786075
LLaMA2-70B,llama2_70B_1.0_0.7_MgCdSn2_4546.yaml_relaxed.cif,-0.0010400303,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_MgCdSn2_4546.yaml_relaxed.cif,-0.013443902,llama2_70B_1.0_0.7_MgCdSn2_4546.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_V2PdRu_4885.yaml_relaxed.cif,-0.00036393106,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_V2PdRu_4885.yaml_relaxed.cif,-0.24596757,llama2_70B_1.0_0.7_V2PdRu_4885.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ni3O8_4378.yaml_relaxed.cif,-0.0005689487,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Ni3O8_4378.yaml_relaxed.cif,-0.4086517,llama2_70B_1.0_0.7_Ni3O8_4378.yaml,3.090909090909091,1.9750509984000393
LLaMA2-70B,llama2_70B_1.0_0.7_Tm(CuSn)2_4510.yaml_relaxed.cif,0.0003815964,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part1/llama2_70B_1.0_0.7_Tm(CuSn)2_4510.yaml_relaxed.cif,-0.3235948,llama2_70B_1.0_0.7_Tm(CuSn)2_4510.yaml,5.2,5.5641710972974225
LLaMA2-70B,llama2_70B_1.0_1.0_MnCrO3_1961.yaml_relaxed.cif,-0.0006933436,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnCrO3_1961.yaml_relaxed.cif,-1.5315855,llama2_70B_1.0_1.0_MnCrO3_1961.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_Ni8B_2093.yaml_relaxed.cif,-0.00030652806,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ni8B_2093.yaml_relaxed.cif,0.013710216,llama2_70B_1.0_1.0_Ni8B_2093.yaml,3.9444444444444446,3.0817062774130366
LLaMA2-70B,llama2_70B_1.0_1.0_TbGa4_2038.yaml_relaxed.cif,-0.00060559064,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TbGa4_2038.yaml_relaxed.cif,-0.45383474,llama2_70B_1.0_1.0_TbGa4_2038.yaml,6.0,2.6832815729997477
LLaMA2-70B,llama2_70B_1.0_1.0_Y3Hg_2310.yaml_relaxed.cif,-0.0009677112,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Y3Hg_2310.yaml_relaxed.cif,-0.19652022,llama2_70B_1.0_1.0_Y3Hg_2310.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_MgMn12_1813.yaml_relaxed.cif,-0.0024357252,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgMn12_1813.yaml_relaxed.cif,0.016140088,llama2_70B_1.0_1.0_MgMn12_1813.yaml,5.423076923076923,3.00221811490562
LLaMA2-70B,llama2_70B_1.0_1.0_Tb2PtCO8_2318.yaml_relaxed.cif,0.0021674074,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tb2PtCO8_2318.yaml_relaxed.cif,-2.1027167,llama2_70B_1.0_1.0_Tb2PtCO8_2318.yaml,2.3333333333333335,1.7950549357115015
LLaMA2-70B,llama2_70B_sample_5000_1.0_3750.yaml_relaxed.cif,0.9962485,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_sample_5000_1.0_3750.yaml_relaxed.cif,-0.7962915,llama2_70B_sample_5000_1.0_3750.yaml,1.8571428571428572,0.8329931278350429
LLaMA2-70B,llama2_70B_1.0_1.0_PrS3_1774.yaml_relaxed.cif,0.9996835,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_PrS3_1774.yaml_relaxed.cif,-1.5867862,llama2_70B_1.0_1.0_PrS3_1774.yaml,2.5,1.8708286933869707
LLaMA2-70B,llama2_70B_1.0_1.0_Sb3P_1472.yaml_relaxed.cif,0.0012620836,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sb3P_1472.yaml_relaxed.cif,-0.07542051,llama2_70B_1.0_1.0_Sb3P_1472.yaml,1.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_1.0_TmCuS3_1868.yaml_relaxed.cif,1.0007724,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TmCuS3_1868.yaml_relaxed.cif,-1.3953415,llama2_70B_1.0_1.0_TmCuS3_1868.yaml,2.8,1.98997487421324
LLaMA2-70B,llama2_70B_1.0_1.0_TbMnCu3_2130.yaml_relaxed.cif,-0.0018284619,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TbMnCu3_2130.yaml_relaxed.cif,0.31377372,llama2_70B_1.0_1.0_TbMnCu3_2130.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_Sr2N2O_1899.yaml_relaxed.cif,0.0007071905,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sr2N2O_1899.yaml_relaxed.cif,-0.72467387,llama2_70B_1.0_1.0_Sr2N2O_1899.yaml,4.4,2.244994432064365
LLaMA2-70B,llama2_70B_1.0_1.0_YbNd5Au4_1536.yaml_relaxed.cif,0.0007432364,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YbNd5Au4_1536.yaml_relaxed.cif,-0.6616075,llama2_70B_1.0_1.0_YbNd5Au4_1536.yaml,4.0,0.7745966692414834
LLaMA2-70B,llama2_70B_1.0_1.0_Zn(NiSe)2_2115.yaml_relaxed.cif,0.000446409,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zn(NiSe)2_2115.yaml_relaxed.cif,-0.48987314,llama2_70B_1.0_1.0_Zn(NiSe)2_2115.yaml,4.2,1.0295630140987
LLaMA2-70B,llama2_70B_1.0_1.0_U3Sn_1968.yaml_relaxed.cif,0.0018563904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_U3Sn_1968.yaml_relaxed.cif,0.27798176,llama2_70B_1.0_1.0_U3Sn_1968.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Tm(AlTc)2_2091.yaml_relaxed.cif,-0.00013248622,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tm(AlTc)2_2091.yaml_relaxed.cif,-0.4265473,llama2_70B_1.0_1.0_Tm(AlTc)2_2091.yaml,5.6,3.32264954516723
LLaMA2-70B,llama2_70B_1.0_1.0_MgF3_2019.yaml_relaxed.cif,1.003826,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgF3_2019.yaml_relaxed.cif,-2.8547149,llama2_70B_1.0_1.0_MgF3_2019.yaml,3.0,1.7320508075688772
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LLaMA2-70B,llama2_70B_1.0_1.0_NbBr_2326.yaml_relaxed.cif,0.000722304,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NbBr_2326.yaml_relaxed.cif,-0.6321477,llama2_70B_1.0_1.0_NbBr_2326.yaml,4.0,1.2909944487358056
LLaMA2-70B,llama2_70B_1.0_1.0_Rb4Cu2O12F_2032.yaml_relaxed.cif,0.0007639639,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb4Cu2O12F_2032.yaml_relaxed.cif,-1.0966859,llama2_70B_1.0_1.0_Rb4Cu2O12F_2032.yaml,1.8421052631578947,1.1361596392064686
LLaMA2-70B,llama2_70B_1.0_1.0_MgIn24_1600.yaml_relaxed.cif,-0.0011873543,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgIn24_1600.yaml_relaxed.cif,0.009273753,llama2_70B_1.0_1.0_MgIn24_1600.yaml,11.52,0.49959983987187184
LLaMA2-70B,llama2_70B_1.0_1.0_Th3CdN4_1654.yaml_relaxed.cif,0.97780657,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Th3CdN4_1654.yaml_relaxed.cif,-1.4948115,llama2_70B_1.0_1.0_Th3CdN4_1654.yaml,3.5,1.3228756555322954
LLaMA2-70B,llama2_70B_1.0_1.0_Ru_1703.yaml_relaxed.cif,-0.0020800494,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ru_1703.yaml_relaxed.cif,0.005090207,llama2_70B_1.0_1.0_Ru_1703.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Nb3Co8_2303.yaml_relaxed.cif,-0.0004170984,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Nb3Co8_2303.yaml_relaxed.cif,-0.17758124,llama2_70B_1.0_1.0_Nb3Co8_2303.yaml,6.318181818181818,1.8922416633180588
LLaMA2-70B,llama2_70B_1.0_1.0_Si3Au3O14F_1590.yaml_relaxed.cif,0.004955031,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Si3Au3O14F_1590.yaml_relaxed.cif,-1.2823443,llama2_70B_1.0_1.0_Si3Au3O14F_1590.yaml,1.6666666666666667,1.0389249632986393
LLaMA2-70B,llama2_70B_1.0_1.0_Zr2RuO4_2092.yaml_relaxed.cif,0.005188003,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zr2RuO4_2092.yaml_relaxed.cif,-2.650039,llama2_70B_1.0_1.0_Zr2RuO4_2092.yaml,3.5714285714285716,1.1157499537009508
LLaMA2-70B,llama2_70B_1.0_1.0_ZnCu(BrO)2_1585.yaml_relaxed.cif,0.994573,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnCu(BrO)2_1585.yaml_relaxed.cif,-0.88253224,llama2_70B_1.0_1.0_ZnCu(BrO)2_1585.yaml,2.5,0.5
LLaMA2-70B,llama2_70B_1.0_1.0_ZnGa2Au_2207.yaml_relaxed.cif,0.001094602,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnGa2Au_2207.yaml_relaxed.cif,-0.18227595,llama2_70B_1.0_1.0_ZnGa2Au_2207.yaml,7.5,0.5
LLaMA2-70B,llama2_70B_1.0_1.0_ScF8_1332.yaml_relaxed.cif,1.001797,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ScF8_1332.yaml_relaxed.cif,-2.207199,llama2_70B_1.0_1.0_ScF8_1332.yaml,1.5555555555555556,1.0122703976827
LLaMA2-70B,llama2_70B_1.0_1.0_Mn6FeNi2_2254.yaml_relaxed.cif,-0.0017783344,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn6FeNi2_2254.yaml_relaxed.cif,-0.044647932,llama2_70B_1.0_1.0_Mn6FeNi2_2254.yaml,6.166666666666667,1.7716909687891083
LLaMA2-70B,llama2_70B_1.0_1.0_NiP4_1566.yaml_relaxed.cif,0.00012924895,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NiP4_1566.yaml_relaxed.cif,-0.25915068,llama2_70B_1.0_1.0_NiP4_1566.yaml,3.6,0.4898979485566356
LLaMA2-70B,llama2_70B_1.0_1.0_ThCrO4_1339.yaml_relaxed.cif,0.9987205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ThCrO4_1339.yaml_relaxed.cif,-3.0398753,llama2_70B_1.0_1.0_ThCrO4_1339.yaml,2.5,1.8929694486000912
LLaMA2-70B,llama2_70B_1.0_1.0_MgNb2Al_2146.yaml_relaxed.cif,0.0021008626,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgNb2Al_2146.yaml_relaxed.cif,-0.08158102,llama2_70B_1.0_1.0_MgNb2Al_2146.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_1.0_PdO4_2126.yaml_relaxed.cif,0.00032756478,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_PdO4_2126.yaml_relaxed.cif,-0.4582694,llama2_70B_1.0_1.0_PdO4_2126.yaml,1.85,1.4585952145814822
LLaMA2-70B,llama2_70B_1.0_1.0_V10Mo_1384.yaml_relaxed.cif,-0.0011444241,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_V10Mo_1384.yaml_relaxed.cif,-0.059518218,llama2_70B_1.0_1.0_V10Mo_1384.yaml,7.2727272727272725,0.9620913858416693
LLaMA2-70B,llama2_70B_1.0_1.0_Sr3WO3_2128.yaml_relaxed.cif,0.00053148344,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sr3WO3_2128.yaml_relaxed.cif,-1.6751688,llama2_70B_1.0_1.0_Sr3WO3_2128.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_1.0_Sb3Te_1354.yaml_relaxed.cif,0.00085422024,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sb3Te_1354.yaml_relaxed.cif,-0.14623278,llama2_70B_1.0_1.0_Sb3Te_1354.yaml,2.875,0.5994789404140899
LLaMA2-70B,llama2_70B_1.0_1.0_ZnN3O2_1839.yaml_relaxed.cif,1.0015113,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnN3O2_1839.yaml_relaxed.cif,-0.43046716,llama2_70B_1.0_1.0_ZnN3O2_1839.yaml,1.5416666666666667,0.705878097754059
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LLaMA2-70B,llama2_70B_1.0_1.0_TmGeAu_2194.yaml_relaxed.cif,0.00043199956,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TmGeAu_2194.yaml_relaxed.cif,-0.79998994,llama2_70B_1.0_1.0_TmGeAu_2194.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_1.0_MnGa2_1718.yaml_relaxed.cif,-0.0018571801,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnGa2_1718.yaml_relaxed.cif,-0.012888044,llama2_70B_1.0_1.0_MnGa2_1718.yaml,8.666666666666666,0.9428090415820634
LLaMA2-70B,llama2_70B_1.0_1.0_NaSe2_2499.yaml_relaxed.cif,0.9989923,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NaSe2_2499.yaml_relaxed.cif,-0.77522635,llama2_70B_1.0_1.0_NaSe2_2499.yaml,2.6666666666666665,1.699673171197595
LLaMA2-70B,llama2_70B_1.0_1.0_TmHgRh2_1624.yaml_relaxed.cif,-0.0017881915,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TmHgRh2_1624.yaml_relaxed.cif,-0.5671191,llama2_70B_1.0_1.0_TmHgRh2_1624.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_RbI13_2300.yaml_relaxed.cif,0.9969307,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbI13_2300.yaml_relaxed.cif,-0.5454143,llama2_70B_1.0_1.0_RbI13_2300.yaml,1.7142857142857142,0.8390957231764807
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LLaMA2-70B,llama2_70B_1.0_1.0_MgUTl2_1648.yaml_relaxed.cif,0.00014044717,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgUTl2_1648.yaml_relaxed.cif,0.2335544,llama2_70B_1.0_1.0_MgUTl2_1648.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_1.0_YbY3S8_1775.yaml_relaxed.cif,1.0002282,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YbY3S8_1775.yaml_relaxed.cif,-1.9745606,llama2_70B_1.0_1.0_YbY3S8_1775.yaml,4.0,2.449489742783178
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LLaMA2-70B,llama2_70B_1.0_1.0_NaCaF3_2354.yaml_relaxed.cif,1.0007209,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NaCaF3_2354.yaml_relaxed.cif,-3.6984122,llama2_70B_1.0_1.0_NaCaF3_2354.yaml,4.6,1.2
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LLaMA2-70B,llama2_70B_1.0_1.0_Ta2NiBi_2013.yaml_relaxed.cif,-0.00016793981,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ta2NiBi_2013.yaml_relaxed.cif,0.6635357,llama2_70B_1.0_1.0_Ta2NiBi_2013.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Zn2CuBiO6_1386.yaml_relaxed.cif,0.9984137,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zn2CuBiO6_1386.yaml_relaxed.cif,-1.2691972,llama2_70B_1.0_1.0_Zn2CuBiO6_1386.yaml,2.65,1.061838029079765
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LLaMA2-70B,llama2_70B_1.0_1.0_SnPd_1362.yaml_relaxed.cif,0.0008452982,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SnPd_1362.yaml_relaxed.cif,-0.4670344,llama2_70B_1.0_1.0_SnPd_1362.yaml,8.0,1.5811388300841898
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LLaMA2-70B,llama2_70B_1.0_1.0_NiF4_1978.yaml_relaxed.cif,0.999838,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NiF4_1978.yaml_relaxed.cif,-1.4067036,llama2_70B_1.0_1.0_NiF4_1978.yaml,2.4,1.3564659966250536
LLaMA2-70B,llama2_70B_1.0_1.0_WCl_2119.yaml_relaxed.cif,0.0007350221,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_WCl_2119.yaml_relaxed.cif,-0.5716891,llama2_70B_1.0_1.0_WCl_2119.yaml,3.3333333333333335,1.3743685418725535
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LLaMA2-70B,llama2_70B_1.0_1.0_Ti4Sn5_2118.yaml_relaxed.cif,-7.9236925e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ti4Sn5_2118.yaml_relaxed.cif,-0.33274317,llama2_70B_1.0_1.0_Ti4Sn5_2118.yaml,6.444444444444445,1.6740576859243737
LLaMA2-70B,llama2_70B_1.0_1.0_TaV4WO10_2060.yaml_relaxed.cif,0.9986764,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TaV4WO10_2060.yaml_relaxed.cif,-2.4998922,llama2_70B_1.0_1.0_TaV4WO10_2060.yaml,4.0,1.541103500742244
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LLaMA2-70B,llama2_70B_1.0_1.0_Pr2SnO5_1350.yaml_relaxed.cif,0.999179,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pr2SnO5_1350.yaml_relaxed.cif,-3.0523586,llama2_70B_1.0_1.0_Pr2SnO5_1350.yaml,2.25,1.6393596310755
LLaMA2-70B,llama2_70B_1.0_1.0_YCu4_1416.yaml_relaxed.cif,0.0013560951,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YCu4_1416.yaml_relaxed.cif,-0.21589121,llama2_70B_1.0_1.0_YCu4_1416.yaml,5.8,2.925747767665559
LLaMA2-70B,llama2_70B_1.0_1.0_NdAu2_1336.yaml_relaxed.cif,0.0008415431,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdAu2_1336.yaml_relaxed.cif,-0.74909437,llama2_70B_1.0_1.0_NdAu2_1336.yaml,6.666666666666667,5.185449728701348
LLaMA2-70B,llama2_70B_1.0_1.0_Xe3I4_1673.yaml_relaxed.cif,0.99734557,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Xe3I4_1673.yaml_relaxed.cif,0.291074,llama2_70B_1.0_1.0_Xe3I4_1673.yaml,4.428571428571429,2.718042512920064
LLaMA2-70B,llama2_70B_1.0_1.0_RbPF2_1440.yaml_relaxed.cif,1.000035,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbPF2_1440.yaml_relaxed.cif,-1.5750197,llama2_70B_1.0_1.0_RbPF2_1440.yaml,3.0,2.9154759474226504
LLaMA2-70B,llama2_70B_1.0_1.0_UCu3_1787.yaml_relaxed.cif,-0.0013561472,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_UCu3_1787.yaml_relaxed.cif,0.029562235,llama2_70B_1.0_1.0_UCu3_1787.yaml,8.0,3.4641016151377544
LLaMA2-70B,llama2_70B_1.0_1.0_RbGd(CdSe2)2_2001.yaml_relaxed.cif,0.99885523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbGd(CdSe2)2_2001.yaml_relaxed.cif,-1.2625738,llama2_70B_1.0_1.0_RbGd(CdSe2)2_2001.yaml,3.8125,1.184205957593526
LLaMA2-70B,llama2_70B_1.0_1.0_PmAl_1547.yaml_relaxed.cif,3.6437064e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_PmAl_1547.yaml_relaxed.cif,-0.2512055,llama2_70B_1.0_1.0_PmAl_1547.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Tb2Bi(SbPt4)2_2477.yaml_relaxed.cif,-0.0012939423,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tb2Bi(SbPt4)2_2477.yaml_relaxed.cif,-0.7260448,llama2_70B_1.0_1.0_Tb2Bi(SbPt4)2_2477.yaml,6.230769230769231,1.6245163139956058
LLaMA2-70B,llama2_70B_1.0_1.0_Pd3Se_2137.yaml_relaxed.cif,0.9985287,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pd3Se_2137.yaml_relaxed.cif,-0.47851938,llama2_70B_1.0_1.0_Pd3Se_2137.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_1.0_RbMoN_1695.yaml_relaxed.cif,0.0007404238,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbMoN_1695.yaml_relaxed.cif,0.06938365,llama2_70B_1.0_1.0_RbMoN_1695.yaml,1.6666666666666667,0.9428090415820634
LLaMA2-70B,llama2_70B_1.0_1.0_MgWN2_2227.yaml_relaxed.cif,0.0014128648,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgWN2_2227.yaml_relaxed.cif,-0.8783004,llama2_70B_1.0_1.0_MgWN2_2227.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_NdAu4_1804.yaml_relaxed.cif,0.0009540804,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdAu4_1804.yaml_relaxed.cif,-0.5454143,llama2_70B_1.0_1.0_NdAu4_1804.yaml,7.5,1.5329709716755893
LLaMA2-70B,llama2_70B_1.0_1.0_MgTl8CrO12_2116.yaml_relaxed.cif,1.0017462,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgTl8CrO12_2116.yaml_relaxed.cif,-1.2618682,llama2_70B_1.0_1.0_MgTl8CrO12_2116.yaml,2.3181818181818183,1.1826919846597899
LLaMA2-70B,llama2_70B_1.0_1.0_MnPd_1264.yaml_relaxed.cif,-0.0007538609,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnPd_1264.yaml_relaxed.cif,-0.17880845,llama2_70B_1.0_1.0_MnPd_1264.yaml,11.5,0.5
LLaMA2-70B,llama2_70B_1.0_1.0_Sr3HgO_1998.yaml_relaxed.cif,0.0023653992,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sr3HgO_1998.yaml_relaxed.cif,-1.397146,llama2_70B_1.0_1.0_Sr3HgO_1998.yaml,3.6,1.4966629547095767
LLaMA2-70B,llama2_70B_sample_5000_0.7_3751.yaml_relaxed.cif,-1.6607344e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_sample_5000_0.7_3751.yaml_relaxed.cif,-0.4418926,llama2_70B_sample_5000_0.7_3751.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ta3Ag_2385.yaml_relaxed.cif,0.00052442774,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ta3Ag_2385.yaml_relaxed.cif,0.25618213,llama2_70B_1.0_1.0_Ta3Ag_2385.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Na2Mg9Ga10_2336.yaml_relaxed.cif,-0.00050503016,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Na2Mg9Ga10_2336.yaml_relaxed.cif,-0.180716,llama2_70B_1.0_1.0_Na2Mg9Ga10_2336.yaml,5.380952380952381,1.8381199110113127
LLaMA2-70B,llama2_70B_1.0_1.0_Zn2CuSb_2346.yaml_relaxed.cif,0.0015565157,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zn2CuSb_2346.yaml_relaxed.cif,-0.043405637,llama2_70B_1.0_1.0_Zn2CuSb_2346.yaml,6.25,2.48746859276655
LLaMA2-70B,llama2_70B_1.0_1.0_Rb19Br8_2462.yaml_relaxed.cif,0.9974297,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb19Br8_2462.yaml_relaxed.cif,-1.3699603,llama2_70B_1.0_1.0_Rb19Br8_2462.yaml,3.2222222222222223,1.5234788000891208
LLaMA2-70B,llama2_70B_1.0_1.0_MnO3_1764.yaml_relaxed.cif,0.9985585,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnO3_1764.yaml_relaxed.cif,-1.1422156,llama2_70B_1.0_1.0_MnO3_1764.yaml,2.3125,1.2103072956898178
LLaMA2-70B,llama2_70B_1.0_1.0_Tb8O15_2089.yaml_relaxed.cif,0.9994029,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tb8O15_2089.yaml_relaxed.cif,-3.4186,llama2_70B_1.0_1.0_Tb8O15_2089.yaml,3.652173913043478,1.5494373635830836
LLaMA2-70B,llama2_70B_1.0_1.0_VSnPt_1355.yaml_relaxed.cif,-4.408136e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_VSnPt_1355.yaml_relaxed.cif,-0.36285734,llama2_70B_1.0_1.0_VSnPt_1355.yaml,7.333333333333333,1.699673171197595
LLaMA2-70B,llama2_70B_1.0_1.0_NdMn3_2272.yaml_relaxed.cif,-0.0020131916,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdMn3_2272.yaml_relaxed.cif,0.061615482,llama2_70B_1.0_1.0_NdMn3_2272.yaml,3.875,1.4523687548277813
LLaMA2-70B,llama2_70B_1.0_1.0_TaTiAl3_1632.yaml_relaxed.cif,0.0005224794,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TaTiAl3_1632.yaml_relaxed.cif,-0.38735664,llama2_70B_1.0_1.0_TaTiAl3_1632.yaml,11.5,0.5
LLaMA2-70B,llama2_70B_1.0_1.0_NiPd2_2323.yaml_relaxed.cif,0.00028839335,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NiPd2_2323.yaml_relaxed.cif,-0.0130120665,llama2_70B_1.0_1.0_NiPd2_2323.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_1.0_Sr2RuO_2235.yaml_relaxed.cif,-0.0038125813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sr2RuO_2235.yaml_relaxed.cif,-1.2964568,llama2_70B_1.0_1.0_Sr2RuO_2235.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_Yb2Mn3_1936.yaml_relaxed.cif,-0.0022339113,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Yb2Mn3_1936.yaml_relaxed.cif,0.15111825,llama2_70B_1.0_1.0_Yb2Mn3_1936.yaml,4.0,1.7888543819998317
LLaMA2-70B,llama2_70B_1.0_1.0_Zr2TiPt_1946.yaml_relaxed.cif,0.00031127036,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zr2TiPt_1946.yaml_relaxed.cif,-0.5896312,llama2_70B_1.0_1.0_Zr2TiPt_1946.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_ZnF3_1599.yaml_relaxed.cif,1.0011517,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnF3_1599.yaml_relaxed.cif,-1.9533362,llama2_70B_1.0_1.0_ZnF3_1599.yaml,2.25,1.0897247358851685
LLaMA2-70B,llama2_70B_1.0_1.0_Nd5Co4_1989.yaml_relaxed.cif,-0.0011897497,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Nd5Co4_1989.yaml_relaxed.cif,0.010282874,llama2_70B_1.0_1.0_Nd5Co4_1989.yaml,2.4444444444444446,1.3833221775543034
LLaMA2-70B,llama2_70B_1.0_1.0_Ne2NiO2_2291.yaml_relaxed.cif,-7.241592e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ne2NiO2_2291.yaml_relaxed.cif,-0.5782125,llama2_70B_1.0_1.0_Ne2NiO2_2291.yaml,2.0,1.378404875209022
LLaMA2-70B,llama2_70B_1.0_1.0_Nd2PO4_1375.yaml_relaxed.cif,0.99709904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Nd2PO4_1375.yaml_relaxed.cif,-2.8937411,llama2_70B_1.0_1.0_Nd2PO4_1375.yaml,3.4285714285714284,0.9035079029052513
LLaMA2-70B,llama2_70B_1.0_1.0_Na2TaAu8_2441.yaml_relaxed.cif,-0.001955036,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Na2TaAu8_2441.yaml_relaxed.cif,-0.22085635,llama2_70B_1.0_1.0_Na2TaAu8_2441.yaml,7.545454545454546,1.9241827716833384
LLaMA2-70B,llama2_70B_1.0_1.0_SmGa3Sn_1563.yaml_relaxed.cif,0.00010474399,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SmGa3Sn_1563.yaml_relaxed.cif,-0.4411057,llama2_70B_1.0_1.0_SmGa3Sn_1563.yaml,7.6,3.8781438859330635
LLaMA2-70B,llama2_70B_1.0_1.0_MnAlAu_2405.yaml_relaxed.cif,-0.00028956681,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnAlAu_2405.yaml_relaxed.cif,-0.123816684,llama2_70B_1.0_1.0_MnAlAu_2405.yaml,10.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_1.0_Sm2YO3_2304.yaml_relaxed.cif,1.00171,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sm2YO3_2304.yaml_relaxed.cif,-3.1560771,llama2_70B_1.0_1.0_Sm2YO3_2304.yaml,3.625,0.9042722672587794
LLaMA2-70B,llama2_70B_1.0_1.0_Ti2Ga4O7_1368.yaml_relaxed.cif,1.0015007,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ti2Ga4O7_1368.yaml_relaxed.cif,-2.4090838,llama2_70B_1.0_1.0_Ti2Ga4O7_1368.yaml,2.3076923076923075,0.9910845174403945
LLaMA2-70B,llama2_70B_1.0_1.0_TbDy_1722.yaml_relaxed.cif,-0.0009347871,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TbDy_1722.yaml_relaxed.cif,0.026055902,llama2_70B_1.0_1.0_TbDy_1722.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_SrTlO2_1941.yaml_relaxed.cif,0.0006630495,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrTlO2_1941.yaml_relaxed.cif,-2.0348685,llama2_70B_1.0_1.0_SrTlO2_1941.yaml,5.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_NaAl6_1889.yaml_relaxed.cif,-0.001277253,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NaAl6_1889.yaml_relaxed.cif,-0.07507884,llama2_70B_1.0_1.0_NaAl6_1889.yaml,6.75,1.32624604483051
LLaMA2-70B,llama2_70B_1.0_1.0_ZrMn2Ir_2224.yaml_relaxed.cif,-0.0020924173,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZrMn2Ir_2224.yaml_relaxed.cif,-0.2688994,llama2_70B_1.0_1.0_ZrMn2Ir_2224.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_SnSe3O8_1854.yaml_relaxed.cif,0.9994608,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SnSe3O8_1854.yaml_relaxed.cif,-1.362213,llama2_70B_1.0_1.0_SnSe3O8_1854.yaml,1.8333333333333333,1.4624940645653537
LLaMA2-70B,llama2_70B_1.0_1.0_Sn4Br9_1759.yaml_relaxed.cif,1.0006957,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sn4Br9_1759.yaml_relaxed.cif,-0.9034401,llama2_70B_1.0_1.0_Sn4Br9_1759.yaml,2.0,0.9607689228305228
LLaMA2-70B,llama2_70B_1.0_1.0_YAs4_2422.yaml_relaxed.cif,-0.0021187104,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YAs4_2422.yaml_relaxed.cif,-0.5749782,llama2_70B_1.0_1.0_YAs4_2422.yaml,3.3,1.9519221295943134
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LLaMA2-70B,llama2_70B_1.0_1.0_Y2Al2Pd7_2279.yaml_relaxed.cif,-0.0003043115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Y2Al2Pd7_2279.yaml_relaxed.cif,-0.89682186,llama2_70B_1.0_1.0_Y2Al2Pd7_2279.yaml,4.7727272727272725,1.9984498124527825
LLaMA2-70B,llama2_70B_1.0_1.0_Mo2O4F_1555.yaml_relaxed.cif,0.9983115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mo2O4F_1555.yaml_relaxed.cif,-1.7581934,llama2_70B_1.0_1.0_Mo2O4F_1555.yaml,2.0,1.4638501094227998
LLaMA2-70B,llama2_70B_1.0_1.0_SmMn10_2460.yaml_relaxed.cif,-0.0029334277,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SmMn10_2460.yaml_relaxed.cif,0.077317625,llama2_70B_1.0_1.0_SmMn10_2460.yaml,7.636363636363637,2.459590774267033
LLaMA2-70B,llama2_70B_1.0_1.0_ZnGaH2_1396.yaml_relaxed.cif,-0.0027824156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnGaH2_1396.yaml_relaxed.cif,-0.033265665,llama2_70B_1.0_1.0_ZnGaH2_1396.yaml,2.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Th3TlO12_1568.yaml_relaxed.cif,0.84962356,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Th3TlO12_1568.yaml_relaxed.cif,-2.3749962,llama2_70B_1.0_1.0_Th3TlO12_1568.yaml,2.5,1.8708286933869707
LLaMA2-70B,llama2_70B_1.0_1.0_SrSmO3_2379.yaml_relaxed.cif,0.99947083,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrSmO3_2379.yaml_relaxed.cif,-2.9700363,llama2_70B_1.0_1.0_SrSmO3_2379.yaml,2.7,1.3453624047073711
LLaMA2-70B,llama2_70B_1.0_1.0_Y(SeN)2_1666.yaml_relaxed.cif,0.00045398623,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Y(SeN)2_1666.yaml_relaxed.cif,-0.3014065,llama2_70B_1.0_1.0_Y(SeN)2_1666.yaml,3.2,0.7483314773547882
LLaMA2-70B,llama2_70B_1.0_1.0_Si2AuO6_2449.yaml_relaxed.cif,0.9990225,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Si2AuO6_2449.yaml_relaxed.cif,-1.6463476,llama2_70B_1.0_1.0_Si2AuO6_2449.yaml,2.4444444444444446,1.4229164972072998
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LLaMA2-70B,llama2_70B_1.0_1.0_Ti2Re_1436.yaml_relaxed.cif,-0.0010976791,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ti2Re_1436.yaml_relaxed.cif,-0.31969202,llama2_70B_1.0_1.0_Ti2Re_1436.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_RbHgSe6_1921.yaml_relaxed.cif,0.9979379,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbHgSe6_1921.yaml_relaxed.cif,-0.6027892,llama2_70B_1.0_1.0_RbHgSe6_1921.yaml,2.5,1.6583123951777
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LLaMA2-70B,llama2_70B_1.0_1.0_NdIn3Rh4_2061.yaml_relaxed.cif,0.00030054525,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdIn3Rh4_2061.yaml_relaxed.cif,-0.39824915,llama2_70B_1.0_1.0_NdIn3Rh4_2061.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Na2Nb3_2498.yaml_relaxed.cif,0.0005782619,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Na2Nb3_2498.yaml_relaxed.cif,1.1705914,llama2_70B_1.0_1.0_Na2Nb3_2498.yaml,4.0,2.9664793948382653
LLaMA2-70B,llama2_70B_1.0_1.0_ZnCdC4_2153.yaml_relaxed.cif,0.002430562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnCdC4_2153.yaml_relaxed.cif,1.3597734,llama2_70B_1.0_1.0_ZnCdC4_2153.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_YAgO3_2361.yaml_relaxed.cif,0.9996793,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YAgO3_2361.yaml_relaxed.cif,-2.0545697,llama2_70B_1.0_1.0_YAgO3_2361.yaml,2.85,1.4239030865898141
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LLaMA2-70B,llama2_70B_1.0_1.0_SmCu2Si_1326.yaml_relaxed.cif,-0.00013577938,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SmCu2Si_1326.yaml_relaxed.cif,-0.45944113,llama2_70B_1.0_1.0_SmCu2Si_1326.yaml,6.75,1.920286436967152
LLaMA2-70B,llama2_70B_1.0_1.0_Rb3IO8_1342.yaml_relaxed.cif,0.9979639,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb3IO8_1342.yaml_relaxed.cif,-1.2941976,llama2_70B_1.0_1.0_Rb3IO8_1342.yaml,2.1666666666666665,1.6749792701868151
LLaMA2-70B,llama2_70B_1.0_1.0_TaFeWO6_1753.yaml_relaxed.cif,0.9999734,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TaFeWO6_1753.yaml_relaxed.cif,-2.3845067,llama2_70B_1.0_1.0_TaFeWO6_1753.yaml,2.888888888888889,1.286204100310025
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LLaMA2-70B,llama2_70B_1.0_1.0_TiNiF4_1714.yaml_relaxed.cif,1.0012752,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TiNiF4_1714.yaml_relaxed.cif,-2.8236513,llama2_70B_1.0_1.0_TiNiF4_1714.yaml,2.4166666666666665,0.7592027982620249
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LLaMA2-70B,llama2_70B_1.0_1.0_SmHoCu2_2156.yaml_relaxed.cif,-0.00036144257,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SmHoCu2_2156.yaml_relaxed.cif,-0.19356038,llama2_70B_1.0_1.0_SmHoCu2_2156.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_1.0_ZnCo(AsO3)2_1452.yaml_relaxed.cif,0.99966586,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnCo(AsO3)2_1452.yaml_relaxed.cif,-1.437426,llama2_70B_1.0_1.0_ZnCo(AsO3)2_1452.yaml,2.0,1.140175425099138
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LLaMA2-70B,llama2_70B_1.0_1.0_NdCrO3_2332.yaml_relaxed.cif,0.99938774,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdCrO3_2332.yaml_relaxed.cif,-2.772702,llama2_70B_1.0_1.0_NdCrO3_2332.yaml,2.9,1.8138357147217055
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LLaMA2-70B,llama2_70B_1.0_1.0_MgIn4_1693.yaml_relaxed.cif,-0.0008903034,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgIn4_1693.yaml_relaxed.cif,-0.004357636,llama2_70B_1.0_1.0_MgIn4_1693.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_MgCoSn2_2397.yaml_relaxed.cif,0.00010274351,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgCoSn2_2397.yaml_relaxed.cif,0.012529507,llama2_70B_1.0_1.0_MgCoSn2_2397.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_SnB12Pb5_2190.yaml_relaxed.cif,0.3642923,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SnB12Pb5_2190.yaml_relaxed.cif,0.22633901,llama2_70B_1.0_1.0_SnB12Pb5_2190.yaml,2.9444444444444446,1.352866184653991
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LLaMA2-70B,llama2_70B_1.0_1.0_MgRe2O5_1649.yaml_relaxed.cif,0.9968072,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgRe2O5_1649.yaml_relaxed.cif,-1.9940732,llama2_70B_1.0_1.0_MgRe2O5_1649.yaml,3.1875,1.3792547806696194
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LLaMA2-70B,llama2_70B_1.0_1.0_MgSbO2_1641.yaml_relaxed.cif,0.00088079274,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgSbO2_1641.yaml_relaxed.cif,-1.8684481,llama2_70B_1.0_1.0_MgSbO2_1641.yaml,1.5,0.5
LLaMA2-70B,llama2_70B_1.0_1.0_MgCuPt_2135.yaml_relaxed.cif,-0.0012457632,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgCuPt_2135.yaml_relaxed.cif,-0.4828115,llama2_70B_1.0_1.0_MgCuPt_2135.yaml,6.666666666666667,5.185449728701348
LLaMA2-70B,llama2_70B_1.0_1.0_NiN_1768.yaml_relaxed.cif,0.0006319359,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NiN_1768.yaml_relaxed.cif,0.38341227,llama2_70B_1.0_1.0_NiN_1768.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_ZnPRu_1974.yaml_relaxed.cif,0.0005264543,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnPRu_1974.yaml_relaxed.cif,-0.44158578,llama2_70B_1.0_1.0_ZnPRu_1974.yaml,4.666666666666667,2.357022603955158
LLaMA2-70B,llama2_70B_1.0_1.0_YTmO4_1983.yaml_relaxed.cif,1.0019498,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YTmO4_1983.yaml_relaxed.cif,-3.2595928,llama2_70B_1.0_1.0_YTmO4_1983.yaml,4.0,2.449489742783178
LLaMA2-70B,llama2_70B_1.0_1.0_Y5Ni2_1539.yaml_relaxed.cif,-0.00086358935,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Y5Ni2_1539.yaml_relaxed.cif,-0.26460353,llama2_70B_1.0_1.0_Y5Ni2_1539.yaml,4.0,2.0
LLaMA2-70B,llama2_70B_1.0_1.0_NdV12InC12_2413.yaml_relaxed.cif,-0.0011162013,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdV12InC12_2413.yaml_relaxed.cif,-0.41268694,llama2_70B_1.0_1.0_NdV12InC12_2413.yaml,5.576923076923077,1.6680960340154953
LLaMA2-70B,llama2_70B_1.0_1.0_TiB11P3Rh_2401.yaml_relaxed.cif,0.0023766756,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TiB11P3Rh_2401.yaml_relaxed.cif,-0.39837366,llama2_70B_1.0_1.0_TiB11P3Rh_2401.yaml,3.3125,1.260890062614501
LLaMA2-70B,llama2_70B_1.0_1.0_Tb2Pb2O9_1477.yaml_relaxed.cif,1.0004444,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tb2Pb2O9_1477.yaml_relaxed.cif,-2.0114589,llama2_70B_1.0_1.0_Tb2Pb2O9_1477.yaml,2.576923076923077,1.8640955101619436
LLaMA2-70B,llama2_70B_1.0_1.0_YClO2_2000.yaml_relaxed.cif,1.0021007,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YClO2_2000.yaml_relaxed.cif,-2.5427318,llama2_70B_1.0_1.0_YClO2_2000.yaml,2.375,0.9921567416492215
LLaMA2-70B,llama2_70B_1.0_1.0_Pm3Pd_2430.yaml_relaxed.cif,-0.00019680709,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pm3Pd_2430.yaml_relaxed.cif,-0.38918447,llama2_70B_1.0_1.0_Pm3Pd_2430.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_1.0_Rb4F15_2282.yaml_relaxed.cif,1.0002097,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb4F15_2282.yaml_relaxed.cif,-1.561362,llama2_70B_1.0_1.0_Rb4F15_2282.yaml,2.4210526315789473,2.3690057757740837
LLaMA2-70B,llama2_70B_1.0_1.0_U3PdO4_1662.yaml_relaxed.cif,-0.0011767298,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_U3PdO4_1662.yaml_relaxed.cif,-2.5215213,llama2_70B_1.0_1.0_U3PdO4_1662.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_SrPtO_2081.yaml_relaxed.cif,0.015183426,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrPtO_2081.yaml_relaxed.cif,-1.6415788,llama2_70B_1.0_1.0_SrPtO_2081.yaml,1.9166666666666667,0.9537935951882998
LLaMA2-70B,llama2_70B_1.0_1.0_NdNb4O8_2483.yaml_relaxed.cif,0.0015104599,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdNb4O8_2483.yaml_relaxed.cif,-2.9702322,llama2_70B_1.0_1.0_NdNb4O8_2483.yaml,3.3461538461538463,1.492089595482371
LLaMA2-70B,llama2_70B_1.0_1.0_Mn2Cu2Sn_2241.yaml_relaxed.cif,-0.00017827749,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn2Cu2Sn_2241.yaml_relaxed.cif,0.14721206,llama2_70B_1.0_1.0_Mn2Cu2Sn_2241.yaml,6.0,1.0954451150103321
LLaMA2-70B,llama2_70B_1.0_1.0_YbAl3_1274.yaml_relaxed.cif,0.00014860928,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YbAl3_1274.yaml_relaxed.cif,-0.22104385,llama2_70B_1.0_1.0_YbAl3_1274.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_TmF4_1588.yaml_relaxed.cif,1.0012853,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TmF4_1588.yaml_relaxed.cif,-3.6607366,llama2_70B_1.0_1.0_TmF4_1588.yaml,2.8,1.7776388834631178
LLaMA2-70B,llama2_70B_1.0_1.0_MgTiSi2_1711.yaml_relaxed.cif,0.0008180849,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgTiSi2_1711.yaml_relaxed.cif,-0.21376327,llama2_70B_1.0_1.0_MgTiSi2_1711.yaml,4.0,1.224744871391589
LLaMA2-70B,llama2_70B_1.0_1.0_SiNi3_1988.yaml_relaxed.cif,-0.00037113577,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SiNi3_1988.yaml_relaxed.cif,-0.43268412,llama2_70B_1.0_1.0_SiNi3_1988.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_NdSnHg_2285.yaml_relaxed.cif,-0.00057186186,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdSnHg_2285.yaml_relaxed.cif,-0.5993578,llama2_70B_1.0_1.0_NdSnHg_2285.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_1.0_RbLaF2_1455.yaml_relaxed.cif,0.0052535012,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbLaF2_1455.yaml_relaxed.cif,-2.8906918,llama2_70B_1.0_1.0_RbLaF2_1455.yaml,5.0,1.7320508075688772
LLaMA2-70B,llama2_70B_1.0_1.0_RuO3_2037.yaml_relaxed.cif,0.0009610355,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RuO3_2037.yaml_relaxed.cif,-1.0984513,llama2_70B_1.0_1.0_RuO3_2037.yaml,1.5625,0.7880950133074057
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LLaMA2-70B,llama2_70B_1.0_1.0_TaSnAu2_2029.yaml_relaxed.cif,0.00058829784,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TaSnAu2_2029.yaml_relaxed.cif,-0.12650204,llama2_70B_1.0_1.0_TaSnAu2_2029.yaml,8.1875,2.429473965697101
LLaMA2-70B,llama2_70B_1.0_1.0_SbSeO6_1311.yaml_relaxed.cif,1.0001187,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SbSeO6_1311.yaml_relaxed.cif,-0.8984587,llama2_70B_1.0_1.0_SbSeO6_1311.yaml,1.625,1.3169567191065923
LLaMA2-70B,llama2_70B_1.0_1.0_Zr4Au3_1883.yaml_relaxed.cif,0.00071042776,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zr4Au3_1883.yaml_relaxed.cif,-0.47613108,llama2_70B_1.0_1.0_Zr4Au3_1883.yaml,7.238095238095238,1.687623347301843
LLaMA2-70B,llama2_70B_1.0_1.0_TiMn3F4_1395.yaml_relaxed.cif,0.99915624,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TiMn3F4_1395.yaml_relaxed.cif,-2.2617922,llama2_70B_1.0_1.0_TiMn3F4_1395.yaml,2.75,0.4330127018922193
LLaMA2-70B,llama2_70B_1.0_1.0_Pm9Ni10_1981.yaml_relaxed.cif,-0.0014768913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pm9Ni10_1981.yaml_relaxed.cif,-0.32561588,llama2_70B_1.0_1.0_Pm9Ni10_1981.yaml,3.263157894736842,1.5506231434374984
LLaMA2-70B,llama2_70B_1.0_1.0_Rb12Sn13_1379.yaml_relaxed.cif,0.9995167,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb12Sn13_1379.yaml_relaxed.cif,-0.25951332,llama2_70B_1.0_1.0_Rb12Sn13_1379.yaml,3.56,1.7453939383417143
LLaMA2-70B,llama2_70B_1.0_1.0_Tm6Al13_2080.yaml_relaxed.cif,0.0002801679,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tm6Al13_2080.yaml_relaxed.cif,-0.43805167,llama2_70B_1.0_1.0_Tm6Al13_2080.yaml,5.473684210526316,2.0356925900856546
LLaMA2-70B,llama2_70B_1.0_1.0_Sn3N_1644.yaml_relaxed.cif,0.00013966858,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sn3N_1644.yaml_relaxed.cif,0.6514411,llama2_70B_1.0_1.0_Sn3N_1644.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_ZrAl3_1672.yaml_relaxed.cif,0.0010775812,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZrAl3_1672.yaml_relaxed.cif,-0.37427193,llama2_70B_1.0_1.0_ZrAl3_1672.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_1.0_1.0_Mn2AgSn_2482.yaml_relaxed.cif,-0.0018937588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn2AgSn_2482.yaml_relaxed.cif,0.29997012,llama2_70B_1.0_1.0_Mn2AgSn_2482.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_NaPO2_1513.yaml_relaxed.cif,1.0003349,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NaPO2_1513.yaml_relaxed.cif,-2.2175105,llama2_70B_1.0_1.0_NaPO2_1513.yaml,2.0,1.1726039399558574
LLaMA2-70B,llama2_70B_1.0_1.0_SrCuPO4_1324.yaml_relaxed.cif,0.99882627,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrCuPO4_1324.yaml_relaxed.cif,-1.51359,llama2_70B_1.0_1.0_SrCuPO4_1324.yaml,1.8571428571428572,1.456862718169367
LLaMA2-70B,llama2_70B_1.0_1.0_XeO2_2461.yaml_relaxed.cif,-0.00037643686,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_XeO2_2461.yaml_relaxed.cif,0.34056783,llama2_70B_1.0_1.0_XeO2_2461.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_1.0_ZnAg2GeS2_2255.yaml_relaxed.cif,-0.0011994056,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnAg2GeS2_2255.yaml_relaxed.cif,-0.38846993,llama2_70B_1.0_1.0_ZnAg2GeS2_2255.yaml,5.0,3.7416573867739413
LLaMA2-70B,llama2_70B_1.0_1.0_Mn3Fe8_1254.yaml_relaxed.cif,-0.0015753396,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn3Fe8_1254.yaml_relaxed.cif,-0.0042313635,llama2_70B_1.0_1.0_Mn3Fe8_1254.yaml,7.136363636363637,2.5988713379859645
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LLaMA2-70B,llama2_70B_1.0_1.0_RbCdF2_1437.yaml_relaxed.cif,0.99710715,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbCdF2_1437.yaml_relaxed.cif,-2.3932486,llama2_70B_1.0_1.0_RbCdF2_1437.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Yb4Y_2172.yaml_relaxed.cif,-0.00010763854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Yb4Y_2172.yaml_relaxed.cif,0.044777066,llama2_70B_1.0_1.0_Yb4Y_2172.yaml,8.4,1.2
LLaMA2-70B,llama2_70B_1.0_1.0_Y3Co10_1916.yaml_relaxed.cif,-0.0016751215,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Y3Co10_1916.yaml_relaxed.cif,-0.020384938,llama2_70B_1.0_1.0_Y3Co10_1916.yaml,5.3076923076923075,1.9169131991349404
LLaMA2-70B,llama2_70B_1.0_1.0_Sm(Mg2Cu)2_1262.yaml_relaxed.cif,-0.0012918338,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sm(Mg2Cu)2_1262.yaml_relaxed.cif,-0.11222434,llama2_70B_1.0_1.0_Sm(Mg2Cu)2_1262.yaml,5.0,2.0
LLaMA2-70B,llama2_70B_1.0_1.0_VGe13_2488.yaml_relaxed.cif,0.00024201721,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_VGe13_2488.yaml_relaxed.cif,0.0789807,llama2_70B_1.0_1.0_VGe13_2488.yaml,5.142857142857143,1.1866605518454392
LLaMA2-70B,llama2_70B_1.0_1.0_YbGa5_1957.yaml_relaxed.cif,-0.0007275194,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YbGa5_1957.yaml_relaxed.cif,-0.38586003,llama2_70B_1.0_1.0_YbGa5_1957.yaml,5.833333333333333,2.939198681424733
LLaMA2-70B,llama2_70B_1.0_1.0_Th3Si_1284.yaml_relaxed.cif,0.0005304776,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Th3Si_1284.yaml_relaxed.cif,-0.37505752,llama2_70B_1.0_1.0_Th3Si_1284.yaml,3.875,2.6190408549696205
LLaMA2-70B,llama2_70B_1.0_1.0_Y(OF)2_2356.yaml_relaxed.cif,1.0019004,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Y(OF)2_2356.yaml_relaxed.cif,-2.959122,llama2_70B_1.0_1.0_Y(OF)2_2356.yaml,2.6,1.8547236990991407
LLaMA2-70B,llama2_70B_1.0_1.0_Rb3Sb2_2039.yaml_relaxed.cif,0.9794098,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb3Sb2_2039.yaml_relaxed.cif,-0.44321796,llama2_70B_1.0_1.0_Rb3Sb2_2039.yaml,2.8,1.0770329614269007
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LLaMA2-70B,llama2_70B_1.0_1.0_ZrNb3_1432.yaml_relaxed.cif,0.0026572496,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZrNb3_1432.yaml_relaxed.cif,-0.04106173,llama2_70B_1.0_1.0_ZrNb3_1432.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_NdBi_1684.yaml_relaxed.cif,-0.00063387677,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdBi_1684.yaml_relaxed.cif,-0.9533709,llama2_70B_1.0_1.0_NdBi_1684.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_MnCu3Sn2_2428.yaml_relaxed.cif,0.00012109429,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnCu3Sn2_2428.yaml_relaxed.cif,0.0999175,llama2_70B_1.0_1.0_MnCu3Sn2_2428.yaml,8.0,2.449489742783178
LLaMA2-70B,llama2_70B_1.0_1.0_Mn8Co11_1516.yaml_relaxed.cif,-0.0016546622,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn8Co11_1516.yaml_relaxed.cif,-0.01265046,llama2_70B_1.0_1.0_Mn8Co11_1516.yaml,9.578947368421053,2.2784064023066697
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LLaMA2-70B,llama2_70B_1.0_1.0_Ni4O19_1840.yaml_relaxed.cif,1.0029913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ni4O19_1840.yaml_relaxed.cif,-0.42332557,llama2_70B_1.0_1.0_Ni4O19_1840.yaml,1.9130434782608696,1.6917457789864105
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LLaMA2-70B,llama2_70B_1.0_1.0_MnAg2Ge_2011.yaml_relaxed.cif,8.601695e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnAg2Ge_2011.yaml_relaxed.cif,0.10062224,llama2_70B_1.0_1.0_MnAg2Ge_2011.yaml,6.0625,3.2685767162482207
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LLaMA2-70B,llama2_70B_1.0_1.0_Pd7Au6_1904.yaml_relaxed.cif,3.332272e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pd7Au6_1904.yaml_relaxed.cif,-0.04287438,llama2_70B_1.0_1.0_Pd7Au6_1904.yaml,11.076923076923077,0.7297563831157798
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LLaMA2-70B,llama2_70B_1.0_1.0_Rb3CuCl12_2150.yaml_relaxed.cif,1.0005094,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb3CuCl12_2150.yaml_relaxed.cif,-1.2835579,llama2_70B_1.0_1.0_Rb3CuCl12_2150.yaml,2.3125,1.9595519258238603
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LLaMA2-70B,llama2_70B_1.0_1.0_Rh3W_2182.yaml_relaxed.cif,-0.0022892952,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rh3W_2182.yaml_relaxed.cif,-0.272177,llama2_70B_1.0_1.0_Rh3W_2182.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Mn2FeB10_2239.yaml_relaxed.cif,-0.00022717193,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn2FeB10_2239.yaml_relaxed.cif,-0.16784951,llama2_70B_1.0_1.0_Mn2FeB10_2239.yaml,4.384615384615385,1.8203322409537284
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LLaMA2-70B,llama2_70B_1.0_1.0_TaCr3_1484.yaml_relaxed.cif,-0.0018446483,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TaCr3_1484.yaml_relaxed.cif,0.085559994,llama2_70B_1.0_1.0_TaCr3_1484.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_YAu9_2252.yaml_relaxed.cif,0.0005662739,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YAu9_2252.yaml_relaxed.cif,-0.2730052,llama2_70B_1.0_1.0_YAu9_2252.yaml,8.4,0.7999999999999999
LLaMA2-70B,llama2_70B_1.0_1.0_V11O14_1721.yaml_relaxed.cif,0.9981117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_V11O14_1721.yaml_relaxed.cif,-2.2110047,llama2_70B_1.0_1.0_V11O14_1721.yaml,3.68,1.1906300852909772
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LLaMA2-70B,llama2_70B_1.0_1.0_RbTa6O8_2445.yaml_relaxed.cif,0.0017354041,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbTa6O8_2445.yaml_relaxed.cif,-2.2500942,llama2_70B_1.0_1.0_RbTa6O8_2445.yaml,3.4,0.879393730551528
LLaMA2-70B,llama2_70B_1.0_1.0_V4Cu7Sn4_1499.yaml_relaxed.cif,0.000353124,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_V4Cu7Sn4_1499.yaml_relaxed.cif,-0.010553867,llama2_70B_1.0_1.0_V4Cu7Sn4_1499.yaml,7.066666666666666,2.6948510575210314
LLaMA2-70B,llama2_70B_1.0_1.0_W2C9O6F_1992.yaml_relaxed.cif,0.00082995,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_W2C9O6F_1992.yaml_relaxed.cif,0.29953286,llama2_70B_1.0_1.0_W2C9O6F_1992.yaml,2.3333333333333335,1.0
LLaMA2-70B,llama2_70B_1.0_1.0_ZrSnF2_2375.yaml_relaxed.cif,0.0018077157,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZrSnF2_2375.yaml_relaxed.cif,-2.5102024,llama2_70B_1.0_1.0_ZrSnF2_2375.yaml,4.25,1.479019945774904
LLaMA2-70B,llama2_70B_1.0_1.0_Th2Se11_1878.yaml_relaxed.cif,1.0004297,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Th2Se11_1878.yaml_relaxed.cif,-1.0270443,llama2_70B_1.0_1.0_Th2Se11_1878.yaml,2.1923076923076925,2.201734120209494
LLaMA2-70B,llama2_70B_1.0_1.0_VP_1370.yaml_relaxed.cif,0.00022275373,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_VP_1370.yaml_relaxed.cif,0.11863232,llama2_70B_1.0_1.0_VP_1370.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Nd2TiO7_2009.yaml_relaxed.cif,0.999545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Nd2TiO7_2009.yaml_relaxed.cif,-2.788189,llama2_70B_1.0_1.0_Nd2TiO7_2009.yaml,2.5,1.91049731745428
LLaMA2-70B,llama2_70B_1.0_1.0_MgGaN3_2452.yaml_relaxed.cif,1.0008335,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgGaN3_2452.yaml_relaxed.cif,-0.068758525,llama2_70B_1.0_1.0_MgGaN3_2452.yaml,2.15,1.1947803145348521
LLaMA2-70B,llama2_70B_1.0_1.0_Sm5Tl8_1646.yaml_relaxed.cif,3.4593046e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sm5Tl8_1646.yaml_relaxed.cif,-0.33310008,llama2_70B_1.0_1.0_Sm5Tl8_1646.yaml,7.6923076923076925,0.8213137116947162
LLaMA2-70B,llama2_70B_1.0_1.0_YbO2_1373.yaml_relaxed.cif,-0.0016583465,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YbO2_1373.yaml_relaxed.cif,-2.3973238,llama2_70B_1.0_1.0_YbO2_1373.yaml,4.0,4.242640687119285
LLaMA2-70B,llama2_70B_1.0_1.0_MnCd9_2217.yaml_relaxed.cif,-0.0022899844,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnCd9_2217.yaml_relaxed.cif,0.029113203,llama2_70B_1.0_1.0_MnCd9_2217.yaml,11.2,0.6
LLaMA2-70B,llama2_70B_1.0_1.0_SbWSe_1453.yaml_relaxed.cif,0.0006045364,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SbWSe_1453.yaml_relaxed.cif,-0.3640266,llama2_70B_1.0_1.0_SbWSe_1453.yaml,2.6666666666666665,0.9428090415820634
LLaMA2-70B,llama2_70B_1.0_1.0_VF6_2289.yaml_relaxed.cif,1.0010556,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_VF6_2289.yaml_relaxed.cif,-2.5170748,llama2_70B_1.0_1.0_VF6_2289.yaml,1.7142857142857142,1.0301575072754254
LLaMA2-70B,llama2_70B_1.0_1.0_ScGe_2230.yaml_relaxed.cif,-0.000744801,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ScGe_2230.yaml_relaxed.cif,-0.7170119,llama2_70B_1.0_1.0_ScGe_2230.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Tl2Zn3Br2ClO4_2377.yaml_relaxed.cif,0.9832233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tl2Zn3Br2ClO4_2377.yaml_relaxed.cif,-1.3110663,llama2_70B_1.0_1.0_Tl2Zn3Br2ClO4_2377.yaml,2.1666666666666665,0.7993052538854533
LLaMA2-70B,llama2_70B_1.0_1.0_Rb2Sn2H15_1779.yaml_relaxed.cif,0.99997747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb2Sn2H15_1779.yaml_relaxed.cif,-0.11682978,llama2_70B_1.0_1.0_Rb2Sn2H15_1779.yaml,2.1578947368421053,2.9066739518913844
LLaMA2-70B,llama2_70B_1.0_1.0_Sr3Ca4_1674.yaml_relaxed.cif,-0.001975108,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sr3Ca4_1674.yaml_relaxed.cif,-0.028180242,llama2_70B_1.0_1.0_Sr3Ca4_1674.yaml,5.142857142857143,0.9897433186107869
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LLaMA2-70B,llama2_70B_1.0_1.0_Y4H3_1329.yaml_relaxed.cif,-0.0009587705,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Y4H3_1329.yaml_relaxed.cif,-0.41240028,llama2_70B_1.0_1.0_Y4H3_1329.yaml,3.7857142857142856,2.512215056438425
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LLaMA2-70B,llama2_70B_1.0_1.0_Zn2Au3_1300.yaml_relaxed.cif,1.585856e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zn2Au3_1300.yaml_relaxed.cif,-0.18190242,llama2_70B_1.0_1.0_Zn2Au3_1300.yaml,11.2,0.7483314773547882
LLaMA2-70B,llama2_70B_1.0_1.0_NdPd3_1327.yaml_relaxed.cif,-0.00020274147,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdPd3_1327.yaml_relaxed.cif,-0.77672744,llama2_70B_1.0_1.0_NdPd3_1327.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_1.0_Tb2HO2_1795.yaml_relaxed.cif,1.0003182,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tb2HO2_1795.yaml_relaxed.cif,-2.6094666,llama2_70B_1.0_1.0_Tb2HO2_1795.yaml,3.8,1.7776388834631176
LLaMA2-70B,llama2_70B_1.0_1.0_MgSnP_2417.yaml_relaxed.cif,7.9616904e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MgSnP_2417.yaml_relaxed.cif,-0.29733947,llama2_70B_1.0_1.0_MgSnP_2417.yaml,4.0,1.632993161855452
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LLaMA2-70B,llama2_70B_1.0_1.0_TiCr_2046.yaml_relaxed.cif,-0.0019074157,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TiCr_2046.yaml_relaxed.cif,0.24373484,llama2_70B_1.0_1.0_TiCr_2046.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_SrCuF2_1911.yaml_relaxed.cif,-0.0002011396,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrCuF2_1911.yaml_relaxed.cif,-2.4853117,llama2_70B_1.0_1.0_SrCuF2_1911.yaml,2.0,1.224744871391589
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LLaMA2-70B,llama2_70B_1.0_1.0_ThSe4_2231.yaml_relaxed.cif,0.9988588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ThSe4_2231.yaml_relaxed.cif,-1.3150702,llama2_70B_1.0_1.0_ThSe4_2231.yaml,2.4,1.8547236990991405
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LLaMA2-70B,llama2_70B_1.0_1.0_SbBr2_2079.yaml_relaxed.cif,0.99861586,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SbBr2_2079.yaml_relaxed.cif,-0.7374935,llama2_70B_1.0_1.0_SbBr2_2079.yaml,2.0,1.4142135623730951
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LLaMA2-70B,llama2_70B_1.0_1.0_PmCoSn4_2106.yaml_relaxed.cif,0.00044600666,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_PmCoSn4_2106.yaml_relaxed.cif,-0.38424182,llama2_70B_1.0_1.0_PmCoSn4_2106.yaml,3.3333333333333335,2.6874192494328497
LLaMA2-70B,llama2_70B_1.0_1.0_Pm2MgCo_1731.yaml_relaxed.cif,-0.0009784997,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pm2MgCo_1731.yaml_relaxed.cif,0.0055986643,llama2_70B_1.0_1.0_Pm2MgCo_1731.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_RbCrCd2O6_2238.yaml_relaxed.cif,0.9963697,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbCrCd2O6_2238.yaml_relaxed.cif,-1.446955,llama2_70B_1.0_1.0_RbCrCd2O6_2238.yaml,2.15,1.2359207094308275
LLaMA2-70B,llama2_70B_1.0_1.0_Rb2ZnP5_1369.yaml_relaxed.cif,0.9980104,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb2ZnP5_1369.yaml_relaxed.cif,-0.3577119,llama2_70B_1.0_1.0_Rb2ZnP5_1369.yaml,2.875,1.0532687216470449
LLaMA2-70B,llama2_70B_1.0_1.0_U11P14_2040.yaml_relaxed.cif,0.00053472817,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_U11P14_2040.yaml_relaxed.cif,-0.9088565,llama2_70B_1.0_1.0_U11P14_2040.yaml,4.24,2.3026940743398807
LLaMA2-70B,llama2_70B_1.0_1.0_NdYB4_1422.yaml_relaxed.cif,-0.0007771626,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NdYB4_1422.yaml_relaxed.cif,-0.52163106,llama2_70B_1.0_1.0_NdYB4_1422.yaml,5.0,2.8284271247461903
LLaMA2-70B,llama2_70B_1.0_1.0_YMn(OF)2_1359.yaml_relaxed.cif,1.0016278,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YMn(OF)2_1359.yaml_relaxed.cif,-2.9680254,llama2_70B_1.0_1.0_YMn(OF)2_1359.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_1.0_Mn3Bi2SbO12_1575.yaml_relaxed.cif,0.008738562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn3Bi2SbO12_1575.yaml_relaxed.cif,-1.476419,llama2_70B_1.0_1.0_Mn3Bi2SbO12_1575.yaml,2.888888888888889,1.5947444549341472
LLaMA2-70B,llama2_70B_1.0_1.0_S3Cl3O_1335.yaml_relaxed.cif,1.0026996,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_S3Cl3O_1335.yaml_relaxed.cif,-0.78652966,llama2_70B_1.0_1.0_S3Cl3O_1335.yaml,1.2142857142857142,0.4103259033241448
LLaMA2-70B,llama2_70B_1.0_1.0_Rb3BrF6_2210.yaml_relaxed.cif,1.0004593,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb3BrF6_2210.yaml_relaxed.cif,-2.3987467,llama2_70B_1.0_1.0_Rb3BrF6_2210.yaml,3.6,2.2
LLaMA2-70B,llama2_70B_1.0_1.0_ThO8F_2412.yaml_relaxed.cif,0.0029994883,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ThO8F_2412.yaml_relaxed.cif,-1.6513325,llama2_70B_1.0_1.0_ThO8F_2412.yaml,1.8,2.08806130178211
LLaMA2-70B,llama2_70B_1.0_1.0_RbSClO6_1670.yaml_relaxed.cif,0.9997606,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbSClO6_1670.yaml_relaxed.cif,-1.3484747,llama2_70B_1.0_1.0_RbSClO6_1670.yaml,1.8888888888888888,1.4487116456005888
LLaMA2-70B,llama2_70B_1.0_1.0_Rb2AuO5_2307.yaml_relaxed.cif,0.41465235,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb2AuO5_2307.yaml_relaxed.cif,-1.0442759,llama2_70B_1.0_1.0_Rb2AuO5_2307.yaml,2.375,1.8328597873268975
LLaMA2-70B,llama2_70B_1.0_1.0_Sr2CuPt2S_2478.yaml_relaxed.cif,-0.0015910789,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sr2CuPt2S_2478.yaml_relaxed.cif,-1.034365,llama2_70B_1.0_1.0_Sr2CuPt2S_2478.yaml,6.0,4.242640687119285
LLaMA2-70B,llama2_70B_1.0_1.0_ThI3_1797.yaml_relaxed.cif,-0.0011227131,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ThI3_1797.yaml_relaxed.cif,-1.2847792,llama2_70B_1.0_1.0_ThI3_1797.yaml,3.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_1.0_Y2Mo2N3_1291.yaml_relaxed.cif,0.00042015314,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Y2Mo2N3_1291.yaml_relaxed.cif,-1.1796004,llama2_70B_1.0_1.0_Y2Mo2N3_1291.yaml,3.5714285714285716,0.9035079029052513
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LLaMA2-70B,llama2_70B_1.0_1.0_TbMnSn2_2112.yaml_relaxed.cif,-0.0006132722,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TbMnSn2_2112.yaml_relaxed.cif,-0.41283056,llama2_70B_1.0_1.0_TbMnSn2_2112.yaml,5.75,1.920286436967152
LLaMA2-70B,llama2_70B_1.0_1.0_RbWSe2_1540.yaml_relaxed.cif,1.7743558e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbWSe2_1540.yaml_relaxed.cif,-1.0012017,llama2_70B_1.0_1.0_RbWSe2_1540.yaml,3.0,1.8708286933869707
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LLaMA2-70B,llama2_70B_1.0_1.0_V3Br4_1346.yaml_relaxed.cif,0.9986404,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_V3Br4_1346.yaml_relaxed.cif,-0.8628224,llama2_70B_1.0_1.0_V3Br4_1346.yaml,3.142857142857143,1.2453996981544784
LLaMA2-70B,llama2_70B_1.0_1.0_TmIrC2_2435.yaml_relaxed.cif,0.0011388958,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TmIrC2_2435.yaml_relaxed.cif,-0.3777616,llama2_70B_1.0_1.0_TmIrC2_2435.yaml,2.75,1.479019945774904
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LLaMA2-70B,llama2_70B_1.0_1.0_Mn11Co2_1402.yaml_relaxed.cif,-0.0015754141,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn11Co2_1402.yaml_relaxed.cif,0.084168,llama2_70B_1.0_1.0_Mn11Co2_1402.yaml,9.615384615384615,2.7326645643587093
LLaMA2-70B,llama2_70B_1.0_1.0_Pd13Se14_2101.yaml_relaxed.cif,-0.00033022463,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pd13Se14_2101.yaml_relaxed.cif,-0.43210378,llama2_70B_1.0_1.0_Pd13Se14_2101.yaml,3.925925925925926,0.8131295703740796
LLaMA2-70B,llama2_70B_1.0_1.0_Rb(SnO2)4_2212.yaml_relaxed.cif,0.99995387,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb(SnO2)4_2212.yaml_relaxed.cif,-1.6098228,llama2_70B_1.0_1.0_Rb(SnO2)4_2212.yaml,2.6923076923076925,1.2639751327042295
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LLaMA2-70B,llama2_70B_1.0_1.0_Mn2Pd9_2004.yaml_relaxed.cif,0.00016491488,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Mn2Pd9_2004.yaml_relaxed.cif,-0.17989369,llama2_70B_1.0_1.0_Mn2Pd9_2004.yaml,9.909090909090908,0.9958591954639383
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LLaMA2-70B,llama2_70B_1.0_1.0_Ne2O_1667.yaml_relaxed.cif,-9.485334e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ne2O_1667.yaml_relaxed.cif,-1.1332008,llama2_70B_1.0_1.0_Ne2O_1667.yaml,2.6666666666666665,0.9428090415820634
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LLaMA2-70B,llama2_70B_1.0_1.0_Tb(VSn)3_1434.yaml_relaxed.cif,0.0002130866,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tb(VSn)3_1434.yaml_relaxed.cif,0.7485986,llama2_70B_1.0_1.0_Tb(VSn)3_1434.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_1.0_Pt3Se2_2201.yaml_relaxed.cif,-0.002227813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pt3Se2_2201.yaml_relaxed.cif,-0.20114906,llama2_70B_1.0_1.0_Pt3Se2_2201.yaml,3.1,0.9433981132056605
LLaMA2-70B,llama2_70B_1.0_1.0_Sm3ErAg9As2_1576.yaml_relaxed.cif,0.00055868924,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sm3ErAg9As2_1576.yaml_relaxed.cif,-0.47247192,llama2_70B_1.0_1.0_Sm3ErAg9As2_1576.yaml,4.6,1.624807680927192
LLaMA2-70B,llama2_70B_1.0_1.0_MnFeNiGe_1935.yaml_relaxed.cif,-0.0006667897,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnFeNiGe_1935.yaml_relaxed.cif,-0.07064265,llama2_70B_1.0_1.0_MnFeNiGe_1935.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_MnRu4O_2374.yaml_relaxed.cif,-0.0024653487,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnRu4O_2374.yaml_relaxed.cif,-0.114571095,llama2_70B_1.0_1.0_MnRu4O_2374.yaml,2.3333333333333335,1.9720265943665387
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LLaMA2-70B,llama2_70B_1.0_1.0_Na(FeH)2_2110.yaml_relaxed.cif,-0.0014531687,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Na(FeH)2_2110.yaml_relaxed.cif,-0.09302428,llama2_70B_1.0_1.0_Na(FeH)2_2110.yaml,3.6,1.2000000000000002
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LLaMA2-70B,llama2_70B_1.0_1.0_TiZn12_1728.yaml_relaxed.cif,-0.0009581372,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TiZn12_1728.yaml_relaxed.cif,-0.099958375,llama2_70B_1.0_1.0_TiZn12_1728.yaml,7.461538461538462,2.152472089174342
LLaMA2-70B,llama2_70B_1.0_1.0_Rb(TlSn)2_1859.yaml_relaxed.cif,0.00226935,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Rb(TlSn)2_1859.yaml_relaxed.cif,-0.1307664,llama2_70B_1.0_1.0_Rb(TlSn)2_1859.yaml,5.0,2.32379000772445
LLaMA2-70B,llama2_70B_1.0_1.0_NaNb2O4_1314.yaml_relaxed.cif,1.0152302,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NaNb2O4_1314.yaml_relaxed.cif,-2.4245126,llama2_70B_1.0_1.0_NaNb2O4_1314.yaml,3.4285714285714284,1.635074734608514
LLaMA2-70B,llama2_70B_1.0_1.0_YbAl2(NiH)3_1964.yaml_relaxed.cif,-0.0011225939,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YbAl2(NiH)3_1964.yaml_relaxed.cif,-0.5309271,llama2_70B_1.0_1.0_YbAl2(NiH)3_1964.yaml,2.3333333333333335,0.816496580927726
LLaMA2-70B,llama2_70B_1.0_1.0_V3Cr2_1608.yaml_relaxed.cif,-0.001959037,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_V3Cr2_1608.yaml_relaxed.cif,-0.033088624,llama2_70B_1.0_1.0_V3Cr2_1608.yaml,4.85,2.2197972880423116
LLaMA2-70B,llama2_70B_1.0_1.0_TmMn_2347.yaml_relaxed.cif,-0.001990687,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TmMn_2347.yaml_relaxed.cif,-0.021536157,llama2_70B_1.0_1.0_TmMn_2347.yaml,7.0,5.0
LLaMA2-70B,llama2_70B_1.0_1.0_TlGa3_1544.yaml_relaxed.cif,-0.001336202,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TlGa3_1544.yaml_relaxed.cif,-0.021238804,llama2_70B_1.0_1.0_TlGa3_1544.yaml,6.0,3.4641016151377544
LLaMA2-70B,llama2_70B_1.0_1.0_NaSe_2134.yaml_relaxed.cif,0.9982451,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NaSe_2134.yaml_relaxed.cif,-0.8967347,llama2_70B_1.0_1.0_NaSe_2134.yaml,7.5,0.5
LLaMA2-70B,llama2_70B_1.0_1.0_Sm3CuN_1919.yaml_relaxed.cif,0.0006386712,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Sm3CuN_1919.yaml_relaxed.cif,-0.7230905,llama2_70B_1.0_1.0_Sm3CuN_1919.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_V6O7_2458.yaml_relaxed.cif,0.9990252,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_V6O7_2458.yaml_relaxed.cif,-2.13404,llama2_70B_1.0_1.0_V6O7_2458.yaml,3.6153846153846154,0.9638433912416666
LLaMA2-70B,llama2_70B_1.0_1.0_Zn3GaN4_1503.yaml_relaxed.cif,0.011963628,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zn3GaN4_1503.yaml_relaxed.cif,0.26535577,llama2_70B_1.0_1.0_Zn3GaN4_1503.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_YMn10Rh_1806.yaml_relaxed.cif,-0.0020258315,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YMn10Rh_1806.yaml_relaxed.cif,-0.06253224,llama2_70B_1.0_1.0_YMn10Rh_1806.yaml,5.25,2.165063509461097
LLaMA2-70B,llama2_70B_1.0_1.0_Zr3Cu4_1772.yaml_relaxed.cif,-0.00026869774,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zr3Cu4_1772.yaml_relaxed.cif,-0.16087022,llama2_70B_1.0_1.0_Zr3Cu4_1772.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_1.0_NaEu5O8_2362.yaml_relaxed.cif,-0.0034708008,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NaEu5O8_2362.yaml_relaxed.cif,-2.930359,llama2_70B_1.0_1.0_NaEu5O8_2362.yaml,4.428571428571429,0.8206518066482901
LLaMA2-70B,llama2_70B_1.0_1.0_Tb2SnPd_1485.yaml_relaxed.cif,0.00014070421,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tb2SnPd_1485.yaml_relaxed.cif,-0.6982188,llama2_70B_1.0_1.0_Tb2SnPd_1485.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ti2TeMo_1756.yaml_relaxed.cif,-0.00088837,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ti2TeMo_1756.yaml_relaxed.cif,-0.29296494,llama2_70B_1.0_1.0_Ti2TeMo_1756.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_TlCd_2496.yaml_relaxed.cif,-0.0038053505,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TlCd_2496.yaml_relaxed.cif,-0.0028489083,llama2_70B_1.0_1.0_TlCd_2496.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Te2Pb_1417.yaml_relaxed.cif,0.9965848,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Te2Pb_1417.yaml_relaxed.cif,-0.28989863,llama2_70B_1.0_1.0_Te2Pb_1417.yaml,2.5,2.140872096444188
LLaMA2-70B,llama2_70B_1.0_1.0_YbMnF5_1940.yaml_relaxed.cif,0.5182333,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YbMnF5_1940.yaml_relaxed.cif,-3.5180233,llama2_70B_1.0_1.0_YbMnF5_1940.yaml,2.4285714285714284,1.8405855323893037
LLaMA2-70B,llama2_70B_1.0_1.0_Si3(O2F)2_1315.yaml_relaxed.cif,1.0008166,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Si3(O2F)2_1315.yaml_relaxed.cif,-2.9984572,llama2_70B_1.0_1.0_Si3(O2F)2_1315.yaml,2.2777777777777777,0.9312808119022339
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LLaMA2-70B,llama2_70B_1.0_1.0_Na2O3_2223.yaml_relaxed.cif,-0.001516629,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Na2O3_2223.yaml_relaxed.cif,-0.7937058,llama2_70B_1.0_1.0_Na2O3_2223.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_RbSe3_1766.yaml_relaxed.cif,0.9974693,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbSe3_1766.yaml_relaxed.cif,-0.6979506,llama2_70B_1.0_1.0_RbSe3_1766.yaml,2.75,2.0155644370746373
LLaMA2-70B,llama2_70B_1.0_1.0_YFeH8_1454.yaml_relaxed.cif,-3.162399e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YFeH8_1454.yaml_relaxed.cif,-0.36747742,llama2_70B_1.0_1.0_YFeH8_1454.yaml,2.25,1.479019945774904
LLaMA2-70B,llama2_70B_1.0_1.0_ThMgCu2_2189.yaml_relaxed.cif,0.00012268499,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ThMgCu2_2189.yaml_relaxed.cif,-0.119175866,llama2_70B_1.0_1.0_ThMgCu2_2189.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ti(Al3Bi)2_2179.yaml_relaxed.cif,-0.00019579381,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ti(Al3Bi)2_2179.yaml_relaxed.cif,-0.14954242,llama2_70B_1.0_1.0_Ti(Al3Bi)2_2179.yaml,6.0,1.247219128924647
LLaMA2-70B,llama2_70B_1.0_1.0_RbO2F_2073.yaml_relaxed.cif,0.9988841,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_RbO2F_2073.yaml_relaxed.cif,-1.3520511,llama2_70B_1.0_1.0_RbO2F_2073.yaml,2.0,1.0
LLaMA2-70B,llama2_70B_1.0_1.0_ZrTiPt4_2442.yaml_relaxed.cif,-0.0016075484,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZrTiPt4_2442.yaml_relaxed.cif,-0.6619959,llama2_70B_1.0_1.0_ZrTiPt4_2442.yaml,6.0,1.632993161855452
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LLaMA2-70B,llama2_70B_1.0_1.0_SiSn_1581.yaml_relaxed.cif,0.0018210523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SiSn_1581.yaml_relaxed.cif,0.24593997,llama2_70B_1.0_1.0_SiSn_1581.yaml,3.0,1.118033988749895
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LLaMA2-70B,llama2_70B_1.0_1.0_SrIn2SnO6_1832.yaml_relaxed.cif,1.0012324,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrIn2SnO6_1832.yaml_relaxed.cif,-2.0481813,llama2_70B_1.0_1.0_SrIn2SnO6_1832.yaml,3.1,1.4456832294800963
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LLaMA2-70B,llama2_70B_1.0_1.0_TmBO2_1488.yaml_relaxed.cif,1.0000883,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TmBO2_1488.yaml_relaxed.cif,-2.986457,llama2_70B_1.0_1.0_TmBO2_1488.yaml,2.5,2.0615528128088303
LLaMA2-70B,llama2_70B_1.0_1.0_Yb3InGe4_1287.yaml_relaxed.cif,0.00058365613,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Yb3InGe4_1287.yaml_relaxed.cif,-0.5503211,llama2_70B_1.0_1.0_Yb3InGe4_1287.yaml,5.0625,1.71277370075559
LLaMA2-70B,llama2_70B_1.0_1.0_Ni3Au_2309.yaml_relaxed.cif,0.0009932406,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Ni3Au_2309.yaml_relaxed.cif,0.045660526,llama2_70B_1.0_1.0_Ni3Au_2309.yaml,10.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_1.0_ZnCdN2_1257.yaml_relaxed.cif,0.99516904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ZnCdN2_1257.yaml_relaxed.cif,0.62143755,llama2_70B_1.0_1.0_ZnCdN2_1257.yaml,3.0,1.0
LLaMA2-70B,llama2_70B_1.0_1.0_V2BS6_2386.yaml_relaxed.cif,0.0015156381,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_V2BS6_2386.yaml_relaxed.cif,-1.028928,llama2_70B_1.0_1.0_V2BS6_2386.yaml,2.1666666666666665,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_OF3_1279.yaml_relaxed.cif,0.9998479,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_OF3_1279.yaml_relaxed.cif,-0.50842667,llama2_70B_1.0_1.0_OF3_1279.yaml,1.125,0.33071891388307384
LLaMA2-70B,llama2_70B_1.0_1.0_ThO_1727.yaml_relaxed.cif,-0.00058507547,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ThO_1727.yaml_relaxed.cif,-3.3226974,llama2_70B_1.0_1.0_ThO_1727.yaml,3.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_NiMo_1609.yaml_relaxed.cif,0.00014648587,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NiMo_1609.yaml_relaxed.cif,1.1426938,llama2_70B_1.0_1.0_NiMo_1609.yaml,4.666666666666667,0.9428090415820634
LLaMA2-70B,llama2_70B_1.0_1.0_SmNi3P2_1812.yaml_relaxed.cif,-0.00058099255,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SmNi3P2_1812.yaml_relaxed.cif,-0.8749708,llama2_70B_1.0_1.0_SmNi3P2_1812.yaml,4.708333333333333,2.0912350152216006
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LLaMA2-70B,llama2_70B_1.0_1.0_NbSe_2010.yaml_relaxed.cif,0.0009837672,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NbSe_2010.yaml_relaxed.cif,-0.76652217,llama2_70B_1.0_1.0_NbSe_2010.yaml,6.333333333333333,1.5986105077709065
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LLaMA2-70B,llama2_70B_1.0_1.0_Th2CuNi_1388.yaml_relaxed.cif,0.000381656,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Th2CuNi_1388.yaml_relaxed.cif,-0.28544724,llama2_70B_1.0_1.0_Th2CuNi_1388.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_MnCl5_1908.yaml_relaxed.cif,0.9988642,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnCl5_1908.yaml_relaxed.cif,-1.1103276,llama2_70B_1.0_1.0_MnCl5_1908.yaml,1.75,0.924211375534118
LLaMA2-70B,llama2_70B_1.0_1.0_Pm(BiH)8_1522.yaml_relaxed.cif,0.99770904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Pm(BiH)8_1522.yaml_relaxed.cif,-0.10799584,llama2_70B_1.0_1.0_Pm(BiH)8_1522.yaml,2.0,1.5718104959867516
LLaMA2-70B,llama2_70B_1.0_1.0_MnN2_1523.yaml_relaxed.cif,-0.00023330748,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnN2_1523.yaml_relaxed.cif,0.014856681,llama2_70B_1.0_1.0_MnN2_1523.yaml,2.0555555555555554,1.078693768830422
LLaMA2-70B,llama2_70B_1.0_1.0_SnGe_1937.yaml_relaxed.cif,0.00042328984,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SnGe_1937.yaml_relaxed.cif,0.10666579,llama2_70B_1.0_1.0_SnGe_1937.yaml,3.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_Zr5Si4_1595.yaml_relaxed.cif,0.0015400685,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Zr5Si4_1595.yaml_relaxed.cif,-0.92859066,llama2_70B_1.0_1.0_Zr5Si4_1595.yaml,5.111111111111111,1.968893905185483
LLaMA2-70B,llama2_70B_1.0_1.0_SrZnAu4_2392.yaml_relaxed.cif,0.00030961633,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrZnAu4_2392.yaml_relaxed.cif,-0.47359443,llama2_70B_1.0_1.0_SrZnAu4_2392.yaml,4.5,2.0816659994661326
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LLaMA2-70B,llama2_70B_1.0_1.0_YbPb2_2416.yaml_relaxed.cif,-0.0010528043,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_YbPb2_2416.yaml_relaxed.cif,-0.41368923,llama2_70B_1.0_1.0_YbPb2_2416.yaml,11.333333333333334,0.9428090415820634
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LLaMA2-70B,llama2_70B_1.0_1.0_SrAsCl3_1777.yaml_relaxed.cif,1.0015813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrAsCl3_1777.yaml_relaxed.cif,-2.0190463,llama2_70B_1.0_1.0_SrAsCl3_1777.yaml,2.6,1.624807680927192
LLaMA2-70B,llama2_70B_1.0_1.0_Tm3Ga9Ni8_1944.yaml_relaxed.cif,-0.001330819,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Tm3Ga9Ni8_1944.yaml_relaxed.cif,-0.50729954,llama2_70B_1.0_1.0_Tm3Ga9Ni8_1944.yaml,5.2,1.7776388834631176
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LLaMA2-70B,llama2_70B_1.0_1.0_Nd2EuMg_2434.yaml_relaxed.cif,0.00054556876,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Nd2EuMg_2434.yaml_relaxed.cif,0.023291916,llama2_70B_1.0_1.0_Nd2EuMg_2434.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_SrVAs2_1909.yaml_relaxed.cif,-0.000222262,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_SrVAs2_1909.yaml_relaxed.cif,-0.72703826,llama2_70B_1.0_1.0_SrVAs2_1909.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_MoRuSe_1879.yaml_relaxed.cif,0.001050353,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MoRuSe_1879.yaml_relaxed.cif,-0.18680345,llama2_70B_1.0_1.0_MoRuSe_1879.yaml,4.5,0.7637626158259734
LLaMA2-70B,llama2_70B_1.0_1.0_MnFe3O8_2161.yaml_relaxed.cif,0.99974644,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_MnFe3O8_2161.yaml_relaxed.cif,-1.3157519,llama2_70B_1.0_1.0_MnFe3O8_2161.yaml,2.7916666666666665,1.5269568501507245
LLaMA2-70B,llama2_70B_1.0_1.0_NaBMoWO5_1752.yaml_relaxed.cif,0.9991343,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_NaBMoWO5_1752.yaml_relaxed.cif,-1.9559666,llama2_70B_1.0_1.0_NaBMoWO5_1752.yaml,2.0,1.1547005383792515
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LLaMA2-70B,llama2_70B_1.0_1.0_XeBr4_1827.yaml_relaxed.cif,0.9961451,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_XeBr4_1827.yaml_relaxed.cif,-0.06754453,llama2_70B_1.0_1.0_XeBr4_1827.yaml,2.1,2.0223748416156684
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LLaMA2-70B,llama2_70B_1.0_1.0_ThSbO5_1922.yaml_relaxed.cif,1.0015966,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_ThSbO5_1922.yaml_relaxed.cif,-2.7063887,llama2_70B_1.0_1.0_ThSbO5_1922.yaml,2.25,1.6174274106034645
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LLaMA2-70B,llama2_70B_1.0_1.0_PrTlO5_1932.yaml_relaxed.cif,0.55733275,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_PrTlO5_1932.yaml_relaxed.cif,-1.689737,llama2_70B_1.0_1.0_PrTlO5_1932.yaml,2.5714285714285716,1.9166296949998198
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LLaMA2-70B,llama2_70B_1.0_1.0_Nb(NO3)2_1468.yaml_relaxed.cif,0.9991559,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_Nb(NO3)2_1468.yaml_relaxed.cif,-1.3365171,llama2_70B_1.0_1.0_Nb(NO3)2_1468.yaml,1.3333333333333333,0.4714045207910317
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LLaMA2-70B,llama2_70B_1.0_1.0_TiCuF6_2107.yaml_relaxed.cif,1.0019809,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part1/llama2_70B_1.0_1.0_TiCuF6_2107.yaml_relaxed.cif,-3.016686,llama2_70B_1.0_1.0_TiCuF6_2107.yaml,2.5,1.5811388300841898
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LLaMA2-70B,llama2_70B_0.7_0.7_Ti2NiSn_905.yaml_relaxed.cif,-0.00031244755,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2NiSn_905.yaml_relaxed.cif,-0.2743117,llama2_70B_0.7_0.7_Ti2NiSn_905.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Tb2AlSn_859.yaml_relaxed.cif,0.000644926,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2AlSn_859.yaml_relaxed.cif,-0.61534667,llama2_70B_0.7_0.7_Tb2AlSn_859.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_ZnSnO2_172.yaml_relaxed.cif,0.00027733296,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_ZnSnO2_172.yaml_relaxed.cif,-1.3146799,llama2_70B_0.7_0.7_ZnSnO2_172.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_RbPt_672.yaml_relaxed.cif,-0.0015297681,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbPt_672.yaml_relaxed.cif,0.59042716,llama2_70B_0.7_0.7_RbPt_672.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MgNi_976.yaml_relaxed.cif,-0.0001867041,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MgNi_976.yaml_relaxed.cif,-0.16301039,llama2_70B_0.7_0.7_Tm2MgNi_976.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2MnWO6_199.yaml_relaxed.cif,0.9988264,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2MnWO6_199.yaml_relaxed.cif,-2.7228754,llama2_70B_0.7_0.7_Sr2MnWO6_199.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Mn2O5_295.yaml_relaxed.cif,0.9977317,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2O5_295.yaml_relaxed.cif,-1.320755,llama2_70B_0.7_0.7_Mn2O5_295.yaml,2.4285714285714284,1.4982983545287878
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LLaMA2-70B,llama2_70B_0.7_0.7_Sn3Rh_778.yaml_relaxed.cif,0.00084579736,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sn3Rh_778.yaml_relaxed.cif,0.05379288,llama2_70B_0.7_0.7_Sn3Rh_778.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TiCuO4_732.yaml_relaxed.cif,1.0014737,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TiCuO4_732.yaml_relaxed.cif,-1.9640268,llama2_70B_0.7_0.7_TiCuO4_732.yaml,2.5,1.0408329997330663
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LLaMA2-70B,llama2_70B_0.7_0.7_NdNi_376.yaml_relaxed.cif,-0.00056730583,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdNi_376.yaml_relaxed.cif,-0.14248565,llama2_70B_0.7_0.7_NdNi_376.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2Fe3_1172.yaml_relaxed.cif,-0.00061940774,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2Fe3_1172.yaml_relaxed.cif,0.41314837,llama2_70B_0.7_0.7_Nd2Fe3_1172.yaml,2.8,0.9797958971132712
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2AlPd_1091.yaml_relaxed.cif,-8.049607e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2AlPd_1091.yaml_relaxed.cif,-0.51383984,llama2_70B_0.7_0.7_Ti2AlPd_1091.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_SrGaO2_854.yaml_relaxed.cif,1.0005863,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_SrGaO2_854.yaml_relaxed.cif,-2.4536545,llama2_70B_0.7_0.7_SrGaO2_854.yaml,2.5,2.0615528128088303
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3Au_393.yaml_relaxed.cif,-0.00031567737,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3Au_393.yaml_relaxed.cif,-0.32050523,llama2_70B_0.7_0.7_Tm3Au_393.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdCu2Sn_1070.yaml_relaxed.cif,-0.00070086867,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdCu2Sn_1070.yaml_relaxed.cif,-0.34636283,llama2_70B_0.7_0.7_NdCu2Sn_1070.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3RuO6_891.yaml_relaxed.cif,0.3321718,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3RuO6_891.yaml_relaxed.cif,-2.5377555,llama2_70B_0.7_0.7_Sr3RuO6_891.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_Y3CdO_693.yaml_relaxed.cif,-0.0023153126,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3CdO_693.yaml_relaxed.cif,-1.4519191,llama2_70B_0.7_0.7_Y3CdO_693.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ti3NiN_86.yaml_relaxed.cif,-0.0013581999,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3NiN_86.yaml_relaxed.cif,-0.9383024,llama2_70B_0.7_0.7_Ti3NiN_86.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2IrO_908.yaml_relaxed.cif,-0.0011648424,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2IrO_908.yaml_relaxed.cif,0.6803247,llama2_70B_0.7_0.7_Rb2IrO_908.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_TbP2_526.yaml_relaxed.cif,1.0003526,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbP2_526.yaml_relaxed.cif,-1.0271847,llama2_70B_0.7_0.7_TbP2_526.yaml,3.6666666666666665,3.091206165165235
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3MnN_959.yaml_relaxed.cif,-0.0009493269,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3MnN_959.yaml_relaxed.cif,-0.7521876,llama2_70B_0.7_0.7_Tm3MnN_959.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Y3Mn_943.yaml_relaxed.cif,-0.0013116971,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3Mn_943.yaml_relaxed.cif,0.2954117,llama2_70B_0.7_0.7_Y3Mn_943.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3CuC_935.yaml_relaxed.cif,0.0012442693,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3CuC_935.yaml_relaxed.cif,-0.15318957,llama2_70B_0.7_0.7_Ta3CuC_935.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2AlN2_723.yaml_relaxed.cif,0.9997525,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2AlN2_723.yaml_relaxed.cif,-1.4400377,llama2_70B_0.7_0.7_Tb2AlN2_723.yaml,1.8,0.7483314773547883
LLaMA2-70B,llama2_70B_0.7_0.7_Y2CuSn_16.yaml_relaxed.cif,-0.0007524453,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2CuSn_16.yaml_relaxed.cif,-0.5117482,llama2_70B_0.7_0.7_Y2CuSn_16.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3CuO4_668.yaml_relaxed.cif,-0.0030550733,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3CuO4_668.yaml_relaxed.cif,-1.6339011,llama2_70B_0.7_0.7_Mn3CuO4_668.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2CuSbO6_212.yaml_relaxed.cif,0.99802077,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2CuSbO6_212.yaml_relaxed.cif,-1.4170803,llama2_70B_0.7_0.7_Rb2CuSbO6_212.yaml,4.0,3.82099463490856
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3VO6_247.yaml_relaxed.cif,0.99969506,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3VO6_247.yaml_relaxed.cif,-2.0816102,llama2_70B_0.7_0.7_Mn3VO6_247.yaml,3.0,1.1832159566199232
LLaMA2-70B,llama2_70B_0.7_0.7_TbNiO2_784.yaml_relaxed.cif,1.0005156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbNiO2_784.yaml_relaxed.cif,-2.484449,llama2_70B_0.7_0.7_TbNiO2_784.yaml,3.625,1.2183492931011204
LLaMA2-70B,llama2_70B_0.7_0.7_NdCuSn3_866.yaml_relaxed.cif,-9.7770244e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdCuSn3_866.yaml_relaxed.cif,-0.30608863,llama2_70B_0.7_0.7_NdCuSn3_866.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_TmPd_600.yaml_relaxed.cif,0.000102903694,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TmPd_600.yaml_relaxed.cif,-0.9249418,llama2_70B_0.7_0.7_TmPd_600.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_V3O8_1174.yaml_relaxed.cif,-0.00052581355,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3O8_1174.yaml_relaxed.cif,-1.8267136,llama2_70B_0.7_0.7_V3O8_1174.yaml,2.727272727272727,1.7627926754241197
LLaMA2-70B,llama2_70B_0.7_0.7_NdCd_56.yaml_relaxed.cif,-0.000827115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdCd_56.yaml_relaxed.cif,-0.33552632,llama2_70B_0.7_0.7_NdCd_56.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_SrTiO2_1032.yaml_relaxed.cif,-9.030476e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_SrTiO2_1032.yaml_relaxed.cif,-2.8395658,llama2_70B_0.7_0.7_SrTiO2_1032.yaml,3.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdCoO4_158.yaml_relaxed.cif,1.0002562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdCoO4_158.yaml_relaxed.cif,-2.0611587,llama2_70B_0.7_0.7_NdCoO4_158.yaml,2.5,1.9364916731037085
LLaMA2-70B,llama2_70B_0.7_0.7_Na2MnSnO6_217.yaml_relaxed.cif,0.005306825,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2MnSnO6_217.yaml_relaxed.cif,-1.6636552,llama2_70B_0.7_0.7_Na2MnSnO6_217.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2Pd3_1225.yaml_relaxed.cif,-0.00086613,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2Pd3_1225.yaml_relaxed.cif,-0.96262383,llama2_70B_0.7_0.7_Tb2Pd3_1225.yaml,7.2,0.39999999999999997
LLaMA2-70B,llama2_70B_0.7_0.7_YO_205.yaml_relaxed.cif,-0.00078612566,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YO_205.yaml_relaxed.cif,-3.25081,llama2_70B_0.7_0.7_YO_205.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3NiC_1145.yaml_relaxed.cif,0.00041538477,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3NiC_1145.yaml_relaxed.cif,-0.3034417,llama2_70B_0.7_0.7_Ta3NiC_1145.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Tb3PdO3_548.yaml_relaxed.cif,0.00048502907,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb3PdO3_548.yaml_relaxed.cif,-2.6573362,llama2_70B_0.7_0.7_Tb3PdO3_548.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MgGa_941.yaml_relaxed.cif,-0.00063572824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MgGa_941.yaml_relaxed.cif,-0.3442819,llama2_70B_0.7_0.7_Tm2MgGa_941.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2AlNi_829.yaml_relaxed.cif,-0.00079496205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2AlNi_829.yaml_relaxed.cif,-0.37375253,llama2_70B_0.7_0.7_Y2AlNi_829.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2CuNiO6_590.yaml_relaxed.cif,0.00048570335,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2CuNiO6_590.yaml_relaxed.cif,-0.694262,llama2_70B_0.7_0.7_Rb2CuNiO6_590.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Y2GaIr_1039.yaml_relaxed.cif,-0.0013012588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2GaIr_1039.yaml_relaxed.cif,-0.74247086,llama2_70B_0.7_0.7_Y2GaIr_1039.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2NiPt_322.yaml_relaxed.cif,-0.0021829754,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2NiPt_322.yaml_relaxed.cif,-0.119471684,llama2_70B_0.7_0.7_Mn2NiPt_322.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CoSn_270.yaml_relaxed.cif,-0.0014558583,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2CoSn_270.yaml_relaxed.cif,0.27745813,llama2_70B_0.7_0.7_Mn2CoSn_270.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2AlRu_636.yaml_relaxed.cif,0.00022616982,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2AlRu_636.yaml_relaxed.cif,-0.23836052,llama2_70B_0.7_0.7_Nd2AlRu_636.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2PtRh_329.yaml_relaxed.cif,-0.0011789799,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2PtRh_329.yaml_relaxed.cif,-1.0671532,llama2_70B_0.7_0.7_Tb2PtRh_329.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2SnPt_105.yaml_relaxed.cif,-0.0013288371,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2SnPt_105.yaml_relaxed.cif,-0.055610567,llama2_70B_0.7_0.7_Mn2SnPt_105.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2ZnSn_1056.yaml_relaxed.cif,-0.00027631596,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2ZnSn_1056.yaml_relaxed.cif,-0.599583,llama2_70B_0.7_0.7_Tb2ZnSn_1056.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sn3Pd_696.yaml_relaxed.cif,-2.3756176e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sn3Pd_696.yaml_relaxed.cif,0.037495717,llama2_70B_0.7_0.7_Sn3Pd_696.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3Cu_594.yaml_relaxed.cif,0.00045239925,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3Cu_594.yaml_relaxed.cif,0.14084429,llama2_70B_0.7_0.7_Ta3Cu_594.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3Cd_760.yaml_relaxed.cif,-0.0039478317,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3Cd_760.yaml_relaxed.cif,-0.06473468,llama2_70B_0.7_0.7_Sr3Cd_760.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti3Cu_871.yaml_relaxed.cif,-0.00074168295,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3Cu_871.yaml_relaxed.cif,-0.0037717074,llama2_70B_0.7_0.7_Ti3Cu_871.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CuPd_503.yaml_relaxed.cif,-0.0003376603,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CuPd_503.yaml_relaxed.cif,-0.29423958,llama2_70B_0.7_0.7_Ti2CuPd_503.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2MnNO6_474.yaml_relaxed.cif,0.99884903,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2MnNO6_474.yaml_relaxed.cif,-1.5632714,llama2_70B_0.7_0.7_Rb2MnNO6_474.yaml,3.0,3.0983866769659336
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CdGa_488.yaml_relaxed.cif,-0.00022820756,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CdGa_488.yaml_relaxed.cif,-0.4001035,llama2_70B_0.7_0.7_Zr2CdGa_488.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2CdAu_788.yaml_relaxed.cif,-0.0016186461,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2CdAu_788.yaml_relaxed.cif,-0.16749799,llama2_70B_0.7_0.7_Rb2CdAu_788.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb(CuGe)2_242.yaml_relaxed.cif,0.0002717413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb(CuGe)2_242.yaml_relaxed.cif,-0.4589169,llama2_70B_0.7_0.7_Tb(CuGe)2_242.yaml,6.8,4.621688003316537
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2TiSn_1132.yaml_relaxed.cif,0.00023027137,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2TiSn_1132.yaml_relaxed.cif,0.29117635,llama2_70B_0.7_0.7_Sr2TiSn_1132.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_V3PtO6_1229.yaml_relaxed.cif,-0.0004070066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3PtO6_1229.yaml_relaxed.cif,-2.073754,llama2_70B_0.7_0.7_V3PtO6_1229.yaml,3.6,0.9165151389911681
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MgCu_108.yaml_relaxed.cif,-0.00041479617,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MgCu_108.yaml_relaxed.cif,-0.11462866,llama2_70B_0.7_0.7_Tm2MgCu_108.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdNiSn3_250.yaml_relaxed.cif,0.00046581775,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdNiSn3_250.yaml_relaxed.cif,-0.44539,llama2_70B_0.7_0.7_NdNiSn3_250.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CoPt_163.yaml_relaxed.cif,2.451241e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CoPt_163.yaml_relaxed.cif,-0.6832355,llama2_70B_0.7_0.7_Zr2CoPt_163.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CoW_129.yaml_relaxed.cif,-0.0021604747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2CoW_129.yaml_relaxed.cif,0.042521104,llama2_70B_0.7_0.7_Mn2CoW_129.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Na2TlAu_1033.yaml_relaxed.cif,-0.0023936555,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2TlAu_1033.yaml_relaxed.cif,-0.25570652,llama2_70B_0.7_0.7_Na2TlAu_1033.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YRh_398.yaml_relaxed.cif,-0.00089555234,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YRh_398.yaml_relaxed.cif,-0.8739011,llama2_70B_0.7_0.7_YRh_398.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdCu_69.yaml_relaxed.cif,-0.00037023425,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdCu_69.yaml_relaxed.cif,-0.12195812,llama2_70B_0.7_0.7_NdCu_69.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CoRh_262.yaml_relaxed.cif,-0.00024387985,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CoRh_262.yaml_relaxed.cif,-0.577611,llama2_70B_0.7_0.7_Zr2CoRh_262.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_V3Pt_1150.yaml_relaxed.cif,-0.0010779761,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3Pt_1150.yaml_relaxed.cif,-0.31286827,llama2_70B_0.7_0.7_V3Pt_1150.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2ZnCd_644.yaml_relaxed.cif,-0.0013174824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2ZnCd_644.yaml_relaxed.cif,-0.3515867,llama2_70B_0.7_0.7_Y2ZnCd_644.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YAl2Co_215.yaml_relaxed.cif,-5.580485e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YAl2Co_215.yaml_relaxed.cif,-0.56450796,llama2_70B_0.7_0.7_YAl2Co_215.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MnNi_741.yaml_relaxed.cif,-0.0014862455,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MnNi_741.yaml_relaxed.cif,-0.11252257,llama2_70B_0.7_0.7_Tm2MnNi_741.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2NiPt_537.yaml_relaxed.cif,-0.0007640831,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2NiPt_537.yaml_relaxed.cif,-0.70043576,llama2_70B_0.7_0.7_Nd2NiPt_537.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3Pd_927.yaml_relaxed.cif,0.00031025708,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3Pd_927.yaml_relaxed.cif,-0.15815116,llama2_70B_0.7_0.7_Nd3Pd_927.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_SrNiO2_300.yaml_relaxed.cif,-0.0011170954,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_SrNiO2_300.yaml_relaxed.cif,-1.8460847,llama2_70B_0.7_0.7_SrNiO2_300.yaml,3.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_YCuO3_116.yaml_relaxed.cif,-0.0006196201,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YCuO3_116.yaml_relaxed.cif,-2.2729306,llama2_70B_0.7_0.7_YCuO3_116.yaml,3.4,1.7435595774162693
LLaMA2-70B,llama2_70B_0.7_0.7_YAl2Pd_468.yaml_relaxed.cif,0.00052298233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YAl2Pd_468.yaml_relaxed.cif,-0.8147464,llama2_70B_0.7_0.7_YAl2Pd_468.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2TiNbO6_978.yaml_relaxed.cif,0.9973005,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2TiNbO6_978.yaml_relaxed.cif,-2.5805278,llama2_70B_0.7_0.7_Rb2TiNbO6_978.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_RbTl_581.yaml_relaxed.cif,-0.0016824976,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbTl_581.yaml_relaxed.cif,-0.16928542,llama2_70B_0.7_0.7_RbTl_581.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2MnNiO6_584.yaml_relaxed.cif,0.0007955879,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2MnNiO6_584.yaml_relaxed.cif,-2.5791152,llama2_70B_0.7_0.7_Nd2MnNiO6_584.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_RbNiO2_975.yaml_relaxed.cif,0.00044038147,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbNiO2_975.yaml_relaxed.cif,-1.0792632,llama2_70B_0.7_0.7_RbNiO2_975.yaml,3.125,1.6909686573085854
LLaMA2-70B,llama2_70B_0.7_0.7_YNi3_364.yaml_relaxed.cif,-8.69818e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YNi3_364.yaml_relaxed.cif,-0.14907646,llama2_70B_0.7_0.7_YNi3_364.yaml,6.0,3.4641016151377544
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2GdCuO6_815.yaml_relaxed.cif,0.0010083467,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2GdCuO6_815.yaml_relaxed.cif,-2.5904179,llama2_70B_0.7_0.7_Sr2GdCuO6_815.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Y3ZnO3_691.yaml_relaxed.cif,-0.0035229959,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3ZnO3_691.yaml_relaxed.cif,-2.608446,llama2_70B_0.7_0.7_Y3ZnO3_691.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_0.7_Y2SnRu_1080.yaml_relaxed.cif,-0.00014775991,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2SnRu_1080.yaml_relaxed.cif,-0.48598534,llama2_70B_0.7_0.7_Y2SnRu_1080.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Sn_7.yaml_relaxed.cif,-0.0011514984,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Sn_7.yaml_relaxed.cif,0.1107223,llama2_70B_0.7_0.7_Mn3Sn_7.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti4Pt_1173.yaml_relaxed.cif,-0.0012551695,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti4Pt_1173.yaml_relaxed.cif,0.2370534,llama2_70B_0.7_0.7_Ti4Pt_1173.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2AlNi_519.yaml_relaxed.cif,-0.0001328364,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2AlNi_519.yaml_relaxed.cif,-0.29765898,llama2_70B_0.7_0.7_Nd2AlNi_519.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2CdPt_577.yaml_relaxed.cif,-0.0015553497,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2CdPt_577.yaml_relaxed.cif,-0.75216186,llama2_70B_0.7_0.7_Y2CdPt_577.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y3CuO4_33.yaml_relaxed.cif,1.0015638,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3CuO4_33.yaml_relaxed.cif,-3.0327106,llama2_70B_0.7_0.7_Y3CuO4_33.yaml,3.125,0.5994789404140899
LLaMA2-70B,llama2_70B_0.7_0.7_RbPdO3_342.yaml_relaxed.cif,-0.003431864,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbPdO3_342.yaml_relaxed.cif,-0.9007846,llama2_70B_0.7_0.7_RbPdO3_342.yaml,3.6,2.5768197453450252
LLaMA2-70B,llama2_70B_0.7_0.7_Rb3SnF6_1040.yaml_relaxed.cif,1.0008347,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3SnF6_1040.yaml_relaxed.cif,-2.9462304,llama2_70B_0.7_0.7_Rb3SnF6_1040.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3Ni_623.yaml_relaxed.cif,-0.00049700215,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3Ni_623.yaml_relaxed.cif,0.018074572,llama2_70B_0.7_0.7_Tm3Ni_623.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2PtAu_641.yaml_relaxed.cif,-0.000110868365,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2PtAu_641.yaml_relaxed.cif,-0.6003649,llama2_70B_0.7_0.7_Ti2PtAu_641.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CuO_80.yaml_relaxed.cif,-0.0014841333,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2CuO_80.yaml_relaxed.cif,-0.8158777,llama2_70B_0.7_0.7_Mn2CuO_80.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3MnC_982.yaml_relaxed.cif,-0.0012504533,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3MnC_982.yaml_relaxed.cif,-0.0030224025,llama2_70B_0.7_0.7_Nd3MnC_982.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_V2CoW_1186.yaml_relaxed.cif,-0.0013132431,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2CoW_1186.yaml_relaxed.cif,-0.032456055,llama2_70B_0.7_0.7_V2CoW_1186.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti3Tl_913.yaml_relaxed.cif,-0.0012263618,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3Tl_913.yaml_relaxed.cif,0.117004424,llama2_70B_0.7_0.7_Ti3Tl_913.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2SnO_966.yaml_relaxed.cif,0.9939736,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2SnO_966.yaml_relaxed.cif,-0.7799387,llama2_70B_0.7_0.7_Rb2SnO_966.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Y2RuRh_599.yaml_relaxed.cif,-0.00049492344,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2RuRh_599.yaml_relaxed.cif,-0.5917421,llama2_70B_0.7_0.7_Y2RuRh_599.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbSe_848.yaml_relaxed.cif,-0.0031925663,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbSe_848.yaml_relaxed.cif,-0.71260095,llama2_70B_0.7_0.7_RbSe_848.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_SrTiO4_655.yaml_relaxed.cif,0.99974406,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_SrTiO4_655.yaml_relaxed.cif,-2.7500257,llama2_70B_0.7_0.7_SrTiO4_655.yaml,2.5,2.179449471770337
LLaMA2-70B,llama2_70B_0.7_0.7_V3Cu_1052.yaml_relaxed.cif,-0.0007888451,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3Cu_1052.yaml_relaxed.cif,0.030364037,llama2_70B_0.7_0.7_V3Cu_1052.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MnGa_1158.yaml_relaxed.cif,-0.0013999157,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MnGa_1158.yaml_relaxed.cif,-0.15706521,llama2_70B_0.7_0.7_Tm2MnGa_1158.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_RbMnO2_1082.yaml_relaxed.cif,0.9986578,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbMnO2_1082.yaml_relaxed.cif,-1.8604211,llama2_70B_0.7_0.7_RbMnO2_1082.yaml,3.5,1.6583123951777
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CuPt_168.yaml_relaxed.cif,0.00015543401,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CuPt_168.yaml_relaxed.cif,-0.6827779,llama2_70B_0.7_0.7_Zr2CuPt_168.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd(CuO)3_902.yaml_relaxed.cif,0.007852592,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd(CuO)3_902.yaml_relaxed.cif,-1.555515,llama2_70B_0.7_0.7_Nd(CuO)3_902.yaml,2.5714285714285716,1.3997084244475304
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2CuRh_165.yaml_relaxed.cif,-0.0013224073,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2CuRh_165.yaml_relaxed.cif,-0.5720284,llama2_70B_0.7_0.7_Tb2CuRh_165.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbPdO2_988.yaml_relaxed.cif,0.9978306,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbPdO2_988.yaml_relaxed.cif,-0.97578895,llama2_70B_0.7_0.7_RbPdO2_988.yaml,2.125,1.0532687216470449
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2SnAu_151.yaml_relaxed.cif,-0.0010357648,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2SnAu_151.yaml_relaxed.cif,0.05235973,llama2_70B_0.7_0.7_Mn2SnAu_151.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Na2CuSnO6_137.yaml_relaxed.cif,-0.0013636202,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2CuSnO6_137.yaml_relaxed.cif,-1.3660963,llama2_70B_0.7_0.7_Na2CuSnO6_137.yaml,4.2,2.85657137141714
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2RuPtO6_808.yaml_relaxed.cif,0.0011954308,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2RuPtO6_808.yaml_relaxed.cif,-2.086212,llama2_70B_0.7_0.7_Sr2RuPtO6_808.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2CdPt_492.yaml_relaxed.cif,-0.0006844923,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2CdPt_492.yaml_relaxed.cif,-0.66065395,llama2_70B_0.7_0.7_Nd2CdPt_492.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2MnO4_910.yaml_relaxed.cif,0.001225803,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2MnO4_910.yaml_relaxed.cif,-2.7859402,llama2_70B_0.7_0.7_Ti2MnO4_910.yaml,3.142857142857143,1.456862718169367
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2CdAu_1047.yaml_relaxed.cif,-0.0013735667,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2CdAu_1047.yaml_relaxed.cif,-0.5293178,llama2_70B_0.7_0.7_Sr2CdAu_1047.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3CuO6_473.yaml_relaxed.cif,0.2996041,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3CuO6_473.yaml_relaxed.cif,-2.4823651,llama2_70B_0.7_0.7_Nd3CuO6_473.yaml,3.6,1.4966629547095767
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2NiO4_789.yaml_relaxed.cif,0.00017976761,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2NiO4_789.yaml_relaxed.cif,-2.8407671,llama2_70B_0.7_0.7_Nd2NiO4_789.yaml,2.0,0.9258200997725514
LLaMA2-70B,llama2_70B_0.7_0.7_V2CuO_268.yaml_relaxed.cif,-0.000576023,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2CuO_268.yaml_relaxed.cif,-0.8639425,llama2_70B_0.7_0.7_V2CuO_268.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CoRu_316.yaml_relaxed.cif,-0.0031079575,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2CoRu_316.yaml_relaxed.cif,-0.07586439,llama2_70B_0.7_0.7_Mn2CoRu_316.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3GaN_688.yaml_relaxed.cif,-0.00044687092,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3GaN_688.yaml_relaxed.cif,-0.90898204,llama2_70B_0.7_0.7_Nd3GaN_688.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2AlRu_591.yaml_relaxed.cif,0.00063306466,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2AlRu_591.yaml_relaxed.cif,-0.5523125,llama2_70B_0.7_0.7_Zr2AlRu_591.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3MnO3_419.yaml_relaxed.cif,-0.00088647753,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3MnO3_419.yaml_relaxed.cif,-2.4415298,llama2_70B_0.7_0.7_Sr3MnO3_419.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2NiRh_125.yaml_relaxed.cif,-0.0008923784,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2NiRh_125.yaml_relaxed.cif,-0.7253406,llama2_70B_0.7_0.7_Tm2NiRh_125.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2Nb2O7_520.yaml_relaxed.cif,0.004318297,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2Nb2O7_520.yaml_relaxed.cif,-2.9138196,llama2_70B_0.7_0.7_Ti2Nb2O7_520.yaml,2.9545454545454546,1.3306619243913134
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2MgTl_1072.yaml_relaxed.cif,-8.5279346e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2MgTl_1072.yaml_relaxed.cif,-0.2538054,llama2_70B_0.7_0.7_Nd2MgTl_1072.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YbPt3_1215.yaml_relaxed.cif,-0.0015557893,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YbPt3_1215.yaml_relaxed.cif,-0.8401823,llama2_70B_0.7_0.7_YbPt3_1215.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbMn2O4_297.yaml_relaxed.cif,-0.0014344901,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbMn2O4_297.yaml_relaxed.cif,-1.7972919,llama2_70B_0.7_0.7_RbMn2O4_297.yaml,2.857142857142857,0.989743318610787
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2TlHg_1222.yaml_relaxed.cif,-0.0009535402,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2TlHg_1222.yaml_relaxed.cif,-0.37775642,llama2_70B_0.7_0.7_Tm2TlHg_1222.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2CdPd_456.yaml_relaxed.cif,-0.0003936179,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2CdPd_456.yaml_relaxed.cif,-0.5839592,llama2_70B_0.7_0.7_Y2CdPd_456.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2MnI6_472.yaml_relaxed.cif,0.99909604,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2MnI6_472.yaml_relaxed.cif,-1.1159221,llama2_70B_0.7_0.7_Rb2MnI6_472.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_0.7_0.7_TmMn2O4_806.yaml_relaxed.cif,0.99990904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TmMn2O4_806.yaml_relaxed.cif,-2.7185316,llama2_70B_0.7_0.7_TmMn2O4_806.yaml,3.0,1.5118578920369088
LLaMA2-70B,llama2_70B_0.7_0.7_RbTiO3_54.yaml_relaxed.cif,0.99640274,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbTiO3_54.yaml_relaxed.cif,-2.6475916,llama2_70B_0.7_0.7_RbTiO3_54.yaml,2.8,2.6381811916545836
LLaMA2-70B,llama2_70B_0.7_0.7_RbSO2_733.yaml_relaxed.cif,0.99904454,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbSO2_733.yaml_relaxed.cif,-2.1033032,llama2_70B_0.7_0.7_RbSO2_733.yaml,2.25,1.6393596310755
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LLaMA2-70B,llama2_70B_0.7_0.7_Nd2IrPd_1190.yaml_relaxed.cif,5.371496e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2IrPd_1190.yaml_relaxed.cif,-0.71058035,llama2_70B_0.7_0.7_Nd2IrPd_1190.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb(CuS)2_633.yaml_relaxed.cif,-0.000367783,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb(CuS)2_633.yaml_relaxed.cif,-0.8499365,llama2_70B_0.7_0.7_Rb(CuS)2_633.yaml,4.8,1.6000000000000003
LLaMA2-70B,llama2_70B_0.7_0.7_Zn3PtO3_743.yaml_relaxed.cif,0.62826407,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zn3PtO3_743.yaml_relaxed.cif,-1.2029474,llama2_70B_0.7_0.7_Zn3PtO3_743.yaml,2.2857142857142856,0.6998542122237652
LLaMA2-70B,llama2_70B_0.7_0.7_TmO_319.yaml_relaxed.cif,-0.0015097111,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TmO_319.yaml_relaxed.cif,-3.2886004,llama2_70B_0.7_0.7_TmO_319.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2CuRh_176.yaml_relaxed.cif,-0.00089126825,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2CuRh_176.yaml_relaxed.cif,-0.41770798,llama2_70B_0.7_0.7_Nd2CuRh_176.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2AlPd_141.yaml_relaxed.cif,0.00045210123,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2AlPd_141.yaml_relaxed.cif,-0.6576359,llama2_70B_0.7_0.7_Tm2AlPd_141.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2PtRh_1245.yaml_relaxed.cif,-0.0005362667,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2PtRh_1245.yaml_relaxed.cif,-0.8053504,llama2_70B_0.7_0.7_Ti2PtRh_1245.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TiNi2_153.yaml_relaxed.cif,-0.0003851503,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TiNi2_153.yaml_relaxed.cif,-0.468365,llama2_70B_0.7_0.7_TiNi2_153.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_0.7_0.7_Y2NiPt_907.yaml_relaxed.cif,-0.0009916648,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2NiPt_907.yaml_relaxed.cif,-0.8378612,llama2_70B_0.7_0.7_Y2NiPt_907.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3Sn_839.yaml_relaxed.cif,0.0002097264,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3Sn_839.yaml_relaxed.cif,-0.4171234,llama2_70B_0.7_0.7_Tm3Sn_839.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y3CuO8_259.yaml_relaxed.cif,0.00050380826,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3CuO8_259.yaml_relaxed.cif,-2.520109,llama2_70B_0.7_0.7_Y3CuO8_259.yaml,2.75,1.6393596310755
LLaMA2-70B,llama2_70B_0.7_0.7_Zn3Ga_772.yaml_relaxed.cif,-0.0010801218,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zn3Ga_772.yaml_relaxed.cif,0.039873227,llama2_70B_0.7_0.7_Zn3Ga_772.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3O7_1117.yaml_relaxed.cif,1.0161746,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3O7_1117.yaml_relaxed.cif,-3.0037076,llama2_70B_0.7_0.7_Tm3O7_1117.yaml,3.6,2.3748684174075834
LLaMA2-70B,llama2_70B_0.7_0.7_V3O4_441.yaml_relaxed.cif,0.010524131,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3O4_441.yaml_relaxed.cif,-2.3655508,llama2_70B_0.7_0.7_V3O4_441.yaml,5.142857142857143,0.989743318610787
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LLaMA2-70B,llama2_70B_0.7_0.7_Y2ZnGa_684.yaml_relaxed.cif,-0.002025023,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2ZnGa_684.yaml_relaxed.cif,-0.51451826,llama2_70B_0.7_0.7_Y2ZnGa_684.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NaMnF3_1149.yaml_relaxed.cif,0.99888706,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NaMnF3_1149.yaml_relaxed.cif,-2.9548132,llama2_70B_0.7_0.7_NaMnF3_1149.yaml,3.0,1.5491933384829668
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LLaMA2-70B,llama2_70B_0.7_0.7_Ni3PtC_562.yaml_relaxed.cif,0.00084065646,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ni3PtC_562.yaml_relaxed.cif,-0.0029962212,llama2_70B_0.7_0.7_Ni3PtC_562.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Y2CdGa_276.yaml_relaxed.cif,-0.0015273094,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2CdGa_276.yaml_relaxed.cif,-0.5002469,llama2_70B_0.7_0.7_Y2CdGa_276.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2PdRh_149.yaml_relaxed.cif,-0.0003090799,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2PdRh_149.yaml_relaxed.cif,-0.7168791,llama2_70B_0.7_0.7_Nd2PdRh_149.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3Mn_198.yaml_relaxed.cif,-0.0008827448,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3Mn_198.yaml_relaxed.cif,0.33564046,llama2_70B_0.7_0.7_Nd3Mn_198.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn4O5_1227.yaml_relaxed.cif,0.0049828887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn4O5_1227.yaml_relaxed.cif,-1.7329148,llama2_70B_0.7_0.7_Mn4O5_1227.yaml,4.277777777777778,1.3664859862498715
LLaMA2-70B,llama2_70B_0.7_0.7_YNiO2_170.yaml_relaxed.cif,0.00347488,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YNiO2_170.yaml_relaxed.cif,-2.344391,llama2_70B_0.7_0.7_YNiO2_170.yaml,3.25,1.7853571071357126
LLaMA2-70B,llama2_70B_0.7_0.7_Nb3WC_267.yaml_relaxed.cif,0.0006413944,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nb3WC_267.yaml_relaxed.cif,-0.26753137,llama2_70B_0.7_0.7_Nb3WC_267.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_NdAl2_919.yaml_relaxed.cif,0.00052506477,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdAl2_919.yaml_relaxed.cif,-0.46321884,llama2_70B_0.7_0.7_NdAl2_919.yaml,5.444444444444445,1.7708197167232473
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2SnO3_495.yaml_relaxed.cif,0.0023704208,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2SnO3_495.yaml_relaxed.cif,-3.082224,llama2_70B_0.7_0.7_Tb2SnO3_495.yaml,3.0,1.2909944487358056
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LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MnBi_1078.yaml_relaxed.cif,-0.0011199489,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MnBi_1078.yaml_relaxed.cif,-0.23321024,llama2_70B_0.7_0.7_Tm2MnBi_1078.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Pt7_438.yaml_relaxed.cif,-0.0013516098,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Pt7_438.yaml_relaxed.cif,-0.32438463,llama2_70B_0.7_0.7_Mn3Pt7_438.yaml,9.8,0.8717797887081348
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LLaMA2-70B,llama2_70B_0.7_0.7_TbO2_952.yaml_relaxed.cif,1.0007488,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbO2_952.yaml_relaxed.cif,-3.205087,llama2_70B_0.7_0.7_TbO2_952.yaml,2.5,1.3844373104863459
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3TaO6_451.yaml_relaxed.cif,0.99847853,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3TaO6_451.yaml_relaxed.cif,-3.2889626,llama2_70B_0.7_0.7_Sr3TaO6_451.yaml,2.8,2.227105745132009
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LLaMA2-70B,llama2_70B_0.7_0.7_Na2PtClO6_809.yaml_relaxed.cif,-0.003040623,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2PtClO6_809.yaml_relaxed.cif,-0.5614642,llama2_70B_0.7_0.7_Na2PtClO6_809.yaml,2.4,1.9595917942265424
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LLaMA2-70B,llama2_70B_0.7_0.7_YPt3_20.yaml_relaxed.cif,-0.0011505634,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YPt3_20.yaml_relaxed.cif,-0.9768132,llama2_70B_0.7_0.7_YPt3_20.yaml,6.5,4.330127018922194
LLaMA2-70B,llama2_70B_0.7_0.7_Zn3Pd_593.yaml_relaxed.cif,0.00024072081,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zn3Pd_593.yaml_relaxed.cif,-0.3414199,llama2_70B_0.7_0.7_Zn3Pd_593.yaml,12.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Rb3VO6_1119.yaml_relaxed.cif,0.9983356,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3VO6_1119.yaml_relaxed.cif,-1.9292605,llama2_70B_0.7_0.7_Rb3VO6_1119.yaml,2.4,2.1540659228538015
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LLaMA2-70B,llama2_70B_0.7_0.7_V2CuRu_1184.yaml_relaxed.cif,-0.0011771247,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2CuRu_1184.yaml_relaxed.cif,-0.15826699,llama2_70B_0.7_0.7_V2CuRu_1184.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbMnO3_1006.yaml_relaxed.cif,0.0011742115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbMnO3_1006.yaml_relaxed.cif,-1.3544936,llama2_70B_0.7_0.7_RbMnO3_1006.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Nd2MnO4_1103.yaml_relaxed.cif,0.9974588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2MnO4_1103.yaml_relaxed.cif,-3.0819314,llama2_70B_0.7_0.7_Nd2MnO4_1103.yaml,2.5714285714285716,0.7284313590846836
LLaMA2-70B,llama2_70B_0.7_0.7_ZnNiO2_559.yaml_relaxed.cif,0.0005492866,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_ZnNiO2_559.yaml_relaxed.cif,-1.2207195,llama2_70B_0.7_0.7_ZnNiO2_559.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CdPt_756.yaml_relaxed.cif,-0.0006957054,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CdPt_756.yaml_relaxed.cif,-0.61416197,llama2_70B_0.7_0.7_Zr2CdPt_756.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3Ni_798.yaml_relaxed.cif,-0.0008846447,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3Ni_798.yaml_relaxed.cif,0.39641824,llama2_70B_0.7_0.7_Ta3Ni_798.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn9O8_948.yaml_relaxed.cif,0.055188507,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn9O8_948.yaml_relaxed.cif,-1.7625552,llama2_70B_0.7_0.7_Mn9O8_948.yaml,3.7058823529411766,0.6655122646461624
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LLaMA2-70B,llama2_70B_0.7_0.7_MnNiO3_216.yaml_relaxed.cif,-0.001490593,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_MnNiO3_216.yaml_relaxed.cif,-0.94228435,llama2_70B_0.7_0.7_MnNiO3_216.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CoRh_776.yaml_relaxed.cif,-0.0012827702,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CoRh_776.yaml_relaxed.cif,-0.6107235,llama2_70B_0.7_0.7_Ti2CoRh_776.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2TlAu_430.yaml_relaxed.cif,-0.0010832064,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2TlAu_430.yaml_relaxed.cif,-0.5633304,llama2_70B_0.7_0.7_Sr2TlAu_430.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbTi2O4_1123.yaml_relaxed.cif,0.0023573376,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbTi2O4_1123.yaml_relaxed.cif,-3.1562848,llama2_70B_0.7_0.7_RbTi2O4_1123.yaml,2.857142857142857,1.551825784457174
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2ZnCd_421.yaml_relaxed.cif,-0.0010299608,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2ZnCd_421.yaml_relaxed.cif,-0.30901247,llama2_70B_0.7_0.7_Tm2ZnCd_421.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdMnO3_104.yaml_relaxed.cif,-0.0031963475,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdMnO3_104.yaml_relaxed.cif,-2.843942,llama2_70B_0.7_0.7_NdMnO3_104.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Au_66.yaml_relaxed.cif,-0.0016017333,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Au_66.yaml_relaxed.cif,0.21135822,llama2_70B_0.7_0.7_Mn3Au_66.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YAlO3_956.yaml_relaxed.cif,0.997085,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YAlO3_956.yaml_relaxed.cif,-3.6845384,llama2_70B_0.7_0.7_YAlO3_956.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_YNiO3_413.yaml_relaxed.cif,-0.0004606843,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YNiO3_413.yaml_relaxed.cif,-2.1058319,llama2_70B_0.7_0.7_YNiO3_413.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CuRh_196.yaml_relaxed.cif,-0.00043830276,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CuRh_196.yaml_relaxed.cif,-0.49220657,llama2_70B_0.7_0.7_Ti2CuRh_196.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CuRu_1099.yaml_relaxed.cif,-0.0005175136,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CuRu_1099.yaml_relaxed.cif,-0.43718967,llama2_70B_0.7_0.7_Ti2CuRu_1099.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TbCu2_292.yaml_relaxed.cif,0.00011628121,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbCu2_292.yaml_relaxed.cif,-0.27426,llama2_70B_0.7_0.7_TbCu2_292.yaml,6.0,4.242640687119285
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2CuNi_98.yaml_relaxed.cif,-0.0011360198,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2CuNi_98.yaml_relaxed.cif,-0.28477496,llama2_70B_0.7_0.7_Tb2CuNi_98.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MgPd_654.yaml_relaxed.cif,0.00012714788,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MgPd_654.yaml_relaxed.cif,-0.45025724,llama2_70B_0.7_0.7_Tm2MgPd_654.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Ni_243.yaml_relaxed.cif,-0.0022299998,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Ni_243.yaml_relaxed.cif,-0.04348883,llama2_70B_0.7_0.7_Mn3Ni_243.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Na2SbPdO6_585.yaml_relaxed.cif,0.31823352,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2SbPdO6_585.yaml_relaxed.cif,-1.5244699,llama2_70B_0.7_0.7_Na2SbPdO6_585.yaml,3.4,1.7435595774162693
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2AlPd_887.yaml_relaxed.cif,0.00050469115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2AlPd_887.yaml_relaxed.cif,-0.51117504,llama2_70B_0.7_0.7_Nd2AlPd_887.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TmZn_288.yaml_relaxed.cif,-0.0006949082,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TmZn_288.yaml_relaxed.cif,-0.347875,llama2_70B_0.7_0.7_TmZn_288.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MgZn_995.yaml_relaxed.cif,-0.00047391653,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MgZn_995.yaml_relaxed.cif,-0.17532416,llama2_70B_0.7_0.7_Tm2MgZn_995.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn5O4_1235.yaml_relaxed.cif,-0.0020282902,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn5O4_1235.yaml_relaxed.cif,-1.6559209,llama2_70B_0.7_0.7_Mn5O4_1235.yaml,3.2222222222222223,0.7114582486036499
LLaMA2-70B,llama2_70B_0.7_0.7_V2CuOF6_88.yaml_relaxed.cif,0.001589071,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2CuOF6_88.yaml_relaxed.cif,-2.1328921,llama2_70B_0.7_0.7_V2CuOF6_88.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_NdAlN2_873.yaml_relaxed.cif,-0.00044248253,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdAlN2_873.yaml_relaxed.cif,-0.4158012,llama2_70B_0.7_0.7_NdAlN2_873.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Ru_830.yaml_relaxed.cif,-0.003244292,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Ru_830.yaml_relaxed.cif,-0.044778764,llama2_70B_0.7_0.7_Mn3Ru_830.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2SnHO6_1110.yaml_relaxed.cif,1.000184,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2SnHO6_1110.yaml_relaxed.cif,-1.2379174,llama2_70B_0.7_0.7_Rb2SnHO6_1110.yaml,2.6,2.374868417407584
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2NiO6_443.yaml_relaxed.cif,0.002287887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2NiO6_443.yaml_relaxed.cif,-1.5836477,llama2_70B_0.7_0.7_Sr2NiO6_443.yaml,2.888888888888889,2.6851213274654606
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3NiO6_273.yaml_relaxed.cif,0.00090605766,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3NiO6_273.yaml_relaxed.cif,-1.470974,llama2_70B_0.7_0.7_Mn3NiO6_273.yaml,3.0,1.0954451150103321
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2CdAu_122.yaml_relaxed.cif,8.5271895e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2CdAu_122.yaml_relaxed.cif,-0.5008906,llama2_70B_0.7_0.7_Nd2CdAu_122.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2TlO6_191.yaml_relaxed.cif,0.0015275404,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2TlO6_191.yaml_relaxed.cif,-1.3462874,llama2_70B_0.7_0.7_Sr2TlO6_191.yaml,3.3333333333333335,3.39934634239519
LLaMA2-70B,llama2_70B_0.7_0.7_V3NiO4_1061.yaml_relaxed.cif,0.98241913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3NiO4_1061.yaml_relaxed.cif,-1.7909081,llama2_70B_0.7_0.7_V3NiO4_1061.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3O2_986.yaml_relaxed.cif,-0.003184162,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3O2_986.yaml_relaxed.cif,-1.5898721,llama2_70B_0.7_0.7_Mn3O2_986.yaml,3.2,0.9797958971132713
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2SnO_1007.yaml_relaxed.cif,0.0020165294,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2SnO_1007.yaml_relaxed.cif,-0.9832299,llama2_70B_0.7_0.7_Mn2SnO_1007.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2AlNiO6_1049.yaml_relaxed.cif,0.008386731,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2AlNiO6_1049.yaml_relaxed.cif,-3.009373,llama2_70B_0.7_0.7_Nd2AlNiO6_1049.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_V3CuO6_855.yaml_relaxed.cif,0.99909234,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3CuO6_855.yaml_relaxed.cif,-2.1700659,llama2_70B_0.7_0.7_V3CuO6_855.yaml,2.4,1.42828568570857
LLaMA2-70B,llama2_70B_0.7_0.7_Rb3MnO6_57.yaml_relaxed.cif,0.9997827,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3MnO6_57.yaml_relaxed.cif,-1.2584208,llama2_70B_0.7_0.7_Rb3MnO6_57.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3O_637.yaml_relaxed.cif,0.0002552159,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3O_637.yaml_relaxed.cif,-1.0858805,llama2_70B_0.7_0.7_Ta3O_637.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2AlPd_1143.yaml_relaxed.cif,0.000845138,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2AlPd_1143.yaml_relaxed.cif,-0.6144409,llama2_70B_0.7_0.7_Zr2AlPd_1143.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2ZnAu_1213.yaml_relaxed.cif,-0.0008341335,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2ZnAu_1213.yaml_relaxed.cif,-0.57257605,llama2_70B_0.7_0.7_Tb2ZnAu_1213.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NbV3O6_128.yaml_relaxed.cif,-0.0014308542,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NbV3O6_128.yaml_relaxed.cif,-1.775792,llama2_70B_0.7_0.7_NbV3O6_128.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_YN_638.yaml_relaxed.cif,0.9998114,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YN_638.yaml_relaxed.cif,-1.7156814,llama2_70B_0.7_0.7_YN_638.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ni2PtSe_947.yaml_relaxed.cif,-0.00013653934,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ni2PtSe_947.yaml_relaxed.cif,0.092957884,llama2_70B_0.7_0.7_Ni2PtSe_947.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2IrRh_382.yaml_relaxed.cif,-0.00080240145,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2IrRh_382.yaml_relaxed.cif,-0.84573615,llama2_70B_0.7_0.7_Tb2IrRh_382.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2NiSn_40.yaml_relaxed.cif,-0.00018455088,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2NiSn_40.yaml_relaxed.cif,-0.33527857,llama2_70B_0.7_0.7_Nd2NiSn_40.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2CuSn_67.yaml_relaxed.cif,5.9034675e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2CuSn_67.yaml_relaxed.cif,-0.4846999,llama2_70B_0.7_0.7_Tb2CuSn_67.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2HgAu_31.yaml_relaxed.cif,-0.0005986467,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2HgAu_31.yaml_relaxed.cif,-0.6234748,llama2_70B_0.7_0.7_Sr2HgAu_31.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3Mn_230.yaml_relaxed.cif,-0.0009915717,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3Mn_230.yaml_relaxed.cif,0.3707576,llama2_70B_0.7_0.7_Sr3Mn_230.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdCdO3_850.yaml_relaxed.cif,0.0021158084,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdCdO3_850.yaml_relaxed.cif,-1.8506866,llama2_70B_0.7_0.7_NdCdO3_850.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3CuO3_1096.yaml_relaxed.cif,-0.0024801344,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3CuO3_1096.yaml_relaxed.cif,-2.3944283,llama2_70B_0.7_0.7_Sr3CuO3_1096.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_0.7_NdRu_552.yaml_relaxed.cif,-0.0006350912,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdRu_552.yaml_relaxed.cif,-0.17767212,llama2_70B_0.7_0.7_NdRu_552.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2MnAlO6_330.yaml_relaxed.cif,0.9981631,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2MnAlO6_330.yaml_relaxed.cif,-3.2367237,llama2_70B_0.7_0.7_Y2MnAlO6_330.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Nd(NiO)3_302.yaml_relaxed.cif,-0.00076700374,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd(NiO)3_302.yaml_relaxed.cif,-0.5210124,llama2_70B_0.7_0.7_Nd(NiO)3_302.yaml,2.2857142857142856,0.6998542122237652
LLaMA2-70B,llama2_70B_0.7_0.7_Tb3NiO6_571.yaml_relaxed.cif,0.002519846,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb3NiO6_571.yaml_relaxed.cif,-3.0629387,llama2_70B_0.7_0.7_Tb3NiO6_571.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2PdRh_955.yaml_relaxed.cif,-0.0018057823,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2PdRh_955.yaml_relaxed.cif,-0.18635964,llama2_70B_0.7_0.7_Mn2PdRh_955.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3GaC_490.yaml_relaxed.cif,0.00046038628,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3GaC_490.yaml_relaxed.cif,-0.3388552,llama2_70B_0.7_0.7_Nd3GaC_490.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Mn2Pt_388.yaml_relaxed.cif,-0.002819676,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2Pt_388.yaml_relaxed.cif,0.12299824,llama2_70B_0.7_0.7_Mn2Pt_388.yaml,3.3333333333333335,3.2998316455372216
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2MnVO6_318.yaml_relaxed.cif,1.0013505,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2MnVO6_318.yaml_relaxed.cif,-2.452261,llama2_70B_0.7_0.7_Ti2MnVO6_318.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2Sn_378.yaml_relaxed.cif,-0.0009561293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2Sn_378.yaml_relaxed.cif,0.07997376,llama2_70B_0.7_0.7_Mn2Sn_378.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2AlNi_917.yaml_relaxed.cif,-0.0004463941,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2AlNi_917.yaml_relaxed.cif,-0.38465065,llama2_70B_0.7_0.7_Ti2AlNi_917.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdGa_1192.yaml_relaxed.cif,-0.00026229024,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdGa_1192.yaml_relaxed.cif,-0.56999993,llama2_70B_0.7_0.7_NdGa_1192.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3SnO4_1124.yaml_relaxed.cif,-0.00049100816,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3SnO4_1124.yaml_relaxed.cif,-1.8037765,llama2_70B_0.7_0.7_Mn3SnO4_1124.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbO2_666.yaml_relaxed.cif,-0.00041987747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbO2_666.yaml_relaxed.cif,-1.1893239,llama2_70B_0.7_0.7_RbO2_666.yaml,4.0,4.242640687119285
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2SnSb_936.yaml_relaxed.cif,-0.0011319108,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2SnSb_936.yaml_relaxed.cif,0.23248073,llama2_70B_0.7_0.7_Mn2SnSb_936.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3Ga5_1071.yaml_relaxed.cif,-9.5143914e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3Ga5_1071.yaml_relaxed.cif,-0.63671213,llama2_70B_0.7_0.7_Nd3Ga5_1071.yaml,5.25,1.984313483298443
LLaMA2-70B,llama2_70B_0.7_0.7_NdMn3O3_325.yaml_relaxed.cif,-0.004148379,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdMn3O3_325.yaml_relaxed.cif,-1.1940532,llama2_70B_0.7_0.7_NdMn3O3_325.yaml,2.5714285714285716,1.3997084244475304
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3Cu_539.yaml_relaxed.cif,-0.0013897605,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3Cu_539.yaml_relaxed.cif,0.051227346,llama2_70B_0.7_0.7_Sr3Cu_539.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta2CuSn_787.yaml_relaxed.cif,6.5229833e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta2CuSn_787.yaml_relaxed.cif,0.1562717,llama2_70B_0.7_0.7_Ta2CuSn_787.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3Sn_686.yaml_relaxed.cif,-0.0015370958,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3Sn_686.yaml_relaxed.cif,-0.09984371,llama2_70B_0.7_0.7_Sr3Sn_686.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2TiNbO6_81.yaml_relaxed.cif,-0.0005253665,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2TiNbO6_81.yaml_relaxed.cif,-3.4026823,llama2_70B_0.7_0.7_Sr2TiNbO6_81.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Y2IrPt_55.yaml_relaxed.cif,-0.0008005202,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2IrPt_55.yaml_relaxed.cif,-1.0465357,llama2_70B_0.7_0.7_Y2IrPt_55.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbH3N_1108.yaml_relaxed.cif,0.998253,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbH3N_1108.yaml_relaxed.cif,-2.5158303,llama2_70B_0.7_0.7_RbH3N_1108.yaml,1.4,0.8
LLaMA2-70B,llama2_70B_0.7_0.7_NdO_1057.yaml_relaxed.cif,-0.00038023293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdO_1057.yaml_relaxed.cif,-3.132792,llama2_70B_0.7_0.7_NdO_1057.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2TlAu_646.yaml_relaxed.cif,-0.0014039464,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2TlAu_646.yaml_relaxed.cif,-0.19630986,llama2_70B_0.7_0.7_Rb2TlAu_646.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3Y_551.yaml_relaxed.cif,-0.0004188642,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3Y_551.yaml_relaxed.cif,0.18874604,llama2_70B_0.7_0.7_Sr3Y_551.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2MnF6_624.yaml_relaxed.cif,0.99982774,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2MnF6_624.yaml_relaxed.cif,-2.9081452,llama2_70B_0.7_0.7_Rb2MnF6_624.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_0.7_0.7_Zn3PtO4_1177.yaml_relaxed.cif,0.9913678,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zn3PtO4_1177.yaml_relaxed.cif,-1.3456199,llama2_70B_0.7_0.7_Zn3PtO4_1177.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbTaO2_1030.yaml_relaxed.cif,0.99789023,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbTaO2_1030.yaml_relaxed.cif,-2.360379,llama2_70B_0.7_0.7_RbTaO2_1030.yaml,3.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_TiPt_834.yaml_relaxed.cif,-0.0010681972,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TiPt_834.yaml_relaxed.cif,-0.82909024,llama2_70B_0.7_0.7_TiPt_834.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2VWO6_578.yaml_relaxed.cif,-0.0024391562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2VWO6_578.yaml_relaxed.cif,-2.0046291,llama2_70B_0.7_0.7_Rb2VWO6_578.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3W_138.yaml_relaxed.cif,-0.0015521385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3W_138.yaml_relaxed.cif,0.021047726,llama2_70B_0.7_0.7_Mn3W_138.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti4O_1140.yaml_relaxed.cif,-0.0016771592,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti4O_1140.yaml_relaxed.cif,-1.0660586,llama2_70B_0.7_0.7_Ti4O_1140.yaml,2.4,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_0.7_V3Pt2_23.yaml_relaxed.cif,-0.0016125552,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3Pt2_23.yaml_relaxed.cif,0.9329078,llama2_70B_0.7_0.7_V3Pt2_23.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3BO3_642.yaml_relaxed.cif,0.99761117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3BO3_642.yaml_relaxed.cif,-2.0756848,llama2_70B_0.7_0.7_Sr3BO3_642.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2OF_402.yaml_relaxed.cif,-0.0011765435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2OF_402.yaml_relaxed.cif,-2.166201,llama2_70B_0.7_0.7_Mn2OF_402.yaml,3.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CuSe_882.yaml_relaxed.cif,-0.002074629,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2CuSe_882.yaml_relaxed.cif,0.22337472,llama2_70B_0.7_0.7_Mn2CuSe_882.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2MnZn_36.yaml_relaxed.cif,-0.0017013736,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2MnZn_36.yaml_relaxed.cif,-0.016086444,llama2_70B_0.7_0.7_Nd2MnZn_36.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2MnBi_154.yaml_relaxed.cif,-0.0012077838,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2MnBi_154.yaml_relaxed.cif,-0.21659341,llama2_70B_0.7_0.7_Nd2MnBi_154.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3SnO6_1054.yaml_relaxed.cif,1.0009813,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3SnO6_1054.yaml_relaxed.cif,-3.1815808,llama2_70B_0.7_0.7_Nd3SnO6_1054.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3Ga_390.yaml_relaxed.cif,0.00084389746,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3Ga_390.yaml_relaxed.cif,-0.08819559,llama2_70B_0.7_0.7_Ta3Ga_390.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NaMnO3_93.yaml_relaxed.cif,-0.00090574473,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NaMnO3_93.yaml_relaxed.cif,-1.5854597,llama2_70B_0.7_0.7_NaMnO3_93.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Rb(PdO)2_864.yaml_relaxed.cif,0.00042320043,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb(PdO)2_864.yaml_relaxed.cif,-0.839844,llama2_70B_0.7_0.7_Rb(PdO)2_864.yaml,4.4,0.7999999999999999
LLaMA2-70B,llama2_70B_0.7_0.7_Rb3Au_494.yaml_relaxed.cif,-0.0009794086,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3Au_494.yaml_relaxed.cif,-0.14150181,llama2_70B_0.7_0.7_Rb3Au_494.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_0.7_Na2CuF6_1165.yaml_relaxed.cif,0.9977678,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2CuF6_1165.yaml_relaxed.cif,-2.2670326,llama2_70B_0.7_0.7_Na2CuF6_1165.yaml,2.2222222222222223,1.8121673811444545
LLaMA2-70B,llama2_70B_0.7_0.7_SrOF2_1034.yaml_relaxed.cif,0.0012612455,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_SrOF2_1034.yaml_relaxed.cif,-2.9575348,llama2_70B_0.7_0.7_SrOF2_1034.yaml,3.125,1.6153559979150107
LLaMA2-70B,llama2_70B_0.7_0.7_NdZn_328.yaml_relaxed.cif,-0.0008652024,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdZn_328.yaml_relaxed.cif,-0.30485028,llama2_70B_0.7_0.7_NdZn_328.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2ZnPt_429.yaml_relaxed.cif,-0.0010998473,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2ZnPt_429.yaml_relaxed.cif,-0.7767341,llama2_70B_0.7_0.7_Tb2ZnPt_429.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_V2CoRu_1038.yaml_relaxed.cif,-0.0013015307,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2CoRu_1038.yaml_relaxed.cif,-0.24664974,llama2_70B_0.7_0.7_V2CoRu_1038.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y3Tc_678.yaml_relaxed.cif,-0.0004137233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3Tc_678.yaml_relaxed.cif,0.19442958,llama2_70B_0.7_0.7_Y3Tc_678.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2FeSn_1088.yaml_relaxed.cif,-0.001512751,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2FeSn_1088.yaml_relaxed.cif,0.21123135,llama2_70B_0.7_0.7_Mn2FeSn_1088.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb3Cu2_78.yaml_relaxed.cif,-0.00021092221,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb3Cu2_78.yaml_relaxed.cif,0.009940654,llama2_70B_0.7_0.7_Tb3Cu2_78.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ti3Pd_856.yaml_relaxed.cif,-0.000765115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3Pd_856.yaml_relaxed.cif,-0.2412014,llama2_70B_0.7_0.7_Ti3Pd_856.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3Pd_535.yaml_relaxed.cif,-0.00040508062,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3Pd_535.yaml_relaxed.cif,-0.032434598,llama2_70B_0.7_0.7_Sr3Pd_535.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YPd4_853.yaml_relaxed.cif,0.000912901,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YPd4_853.yaml_relaxed.cif,-0.5565499,llama2_70B_0.7_0.7_YPd4_853.yaml,7.2,0.9797958971132713
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LLaMA2-70B,llama2_70B_0.7_0.7_Nd2ZnNi_687.yaml_relaxed.cif,-0.00042497367,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2ZnNi_687.yaml_relaxed.cif,-0.27131918,llama2_70B_0.7_0.7_Nd2ZnNi_687.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YSn_1156.yaml_relaxed.cif,8.833036e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YSn_1156.yaml_relaxed.cif,-0.76668346,llama2_70B_0.7_0.7_YSn_1156.yaml,6.0,1.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2MnPt_573.yaml_relaxed.cif,-0.0011338964,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2MnPt_573.yaml_relaxed.cif,0.1162729,llama2_70B_0.7_0.7_Sr2MnPt_573.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Cu_166.yaml_relaxed.cif,-0.0024960488,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Cu_166.yaml_relaxed.cif,0.091715604,llama2_70B_0.7_0.7_Mn3Cu_166.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2Sn3_389.yaml_relaxed.cif,-0.000344757,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2Sn3_389.yaml_relaxed.cif,0.8484621,llama2_70B_0.7_0.7_Mn2Sn3_389.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Y2TlPt_586.yaml_relaxed.cif,-0.0012546331,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2TlPt_586.yaml_relaxed.cif,-0.7446461,llama2_70B_0.7_0.7_Y2TlPt_586.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YCoO4_96.yaml_relaxed.cif,1.0020772,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YCoO4_96.yaml_relaxed.cif,-2.0737026,llama2_70B_0.7_0.7_YCoO4_96.yaml,2.25,1.479019945774904
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2ZnPt_622.yaml_relaxed.cif,-0.0008056797,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2ZnPt_622.yaml_relaxed.cif,-0.6829804,llama2_70B_0.7_0.7_Nd2ZnPt_622.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3Tl_159.yaml_relaxed.cif,-0.00027373806,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3Tl_159.yaml_relaxed.cif,-0.20133285,llama2_70B_0.7_0.7_Nd3Tl_159.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Na2NdPO6_107.yaml_relaxed.cif,0.9989188,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2NdPO6_107.yaml_relaxed.cif,-2.4819577,llama2_70B_0.7_0.7_Na2NdPO6_107.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2CuNiO6_432.yaml_relaxed.cif,-0.0015036911,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2CuNiO6_432.yaml_relaxed.cif,-1.7891188,llama2_70B_0.7_0.7_Sr2CuNiO6_432.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Y2CuPt_12.yaml_relaxed.cif,-0.000911545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2CuPt_12.yaml_relaxed.cif,-0.7687988,llama2_70B_0.7_0.7_Y2CuPt_12.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CuPt_155.yaml_relaxed.cif,-0.0006798208,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CuPt_155.yaml_relaxed.cif,-0.5431089,llama2_70B_0.7_0.7_Ti2CuPt_155.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2MgPt_818.yaml_relaxed.cif,-0.00028710067,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2MgPt_818.yaml_relaxed.cif,-0.65461135,llama2_70B_0.7_0.7_Tm2MgPt_818.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3Au_587.yaml_relaxed.cif,0.00016992167,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3Au_587.yaml_relaxed.cif,-0.18680601,llama2_70B_0.7_0.7_Nd3Au_587.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2TiCuF6_487.yaml_relaxed.cif,0.004193764,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2TiCuF6_487.yaml_relaxed.cif,-2.988552,llama2_70B_0.7_0.7_Rb2TiCuF6_487.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_SrPdO3_1200.yaml_relaxed.cif,-7.957965e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_SrPdO3_1200.yaml_relaxed.cif,-1.8226213,llama2_70B_0.7_0.7_SrPdO3_1200.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Ga_41.yaml_relaxed.cif,-0.0023776852,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Ga_41.yaml_relaxed.cif,-0.06650362,llama2_70B_0.7_0.7_Mn3Ga_41.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3CuO4_224.yaml_relaxed.cif,0.99887824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3CuO4_224.yaml_relaxed.cif,-2.5120795,llama2_70B_0.7_0.7_Sr3CuO4_224.yaml,2.5,1.118033988749895
LLaMA2-70B,llama2_70B_0.7_0.7_Yb3GaN_394.yaml_relaxed.cif,-0.00028875843,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Yb3GaN_394.yaml_relaxed.cif,-0.85226154,llama2_70B_0.7_0.7_Yb3GaN_394.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3Al_207.yaml_relaxed.cif,0.0002581738,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3Al_207.yaml_relaxed.cif,-0.15730862,llama2_70B_0.7_0.7_Nd3Al_207.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y3Ru_695.yaml_relaxed.cif,-0.0010288283,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3Ru_695.yaml_relaxed.cif,-0.025144964,llama2_70B_0.7_0.7_Y3Ru_695.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_V2CuSn_735.yaml_relaxed.cif,-0.00047176704,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2CuSn_735.yaml_relaxed.cif,0.07859929,llama2_70B_0.7_0.7_V2CuSn_735.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb3Ga_958.yaml_relaxed.cif,-0.0015315525,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb3Ga_958.yaml_relaxed.cif,-0.2561856,llama2_70B_0.7_0.7_Tb3Ga_958.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2CuSn_1.yaml_relaxed.cif,-5.9273094e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2CuSn_1.yaml_relaxed.cif,-0.49743596,llama2_70B_0.7_0.7_Tm2CuSn_1.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdFeO2_630.yaml_relaxed.cif,0.0062435754,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdFeO2_630.yaml_relaxed.cif,-2.3853018,llama2_70B_0.7_0.7_NdFeO2_630.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2TiO2_1055.yaml_relaxed.cif,0.99773824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2TiO2_1055.yaml_relaxed.cif,-2.0685544,llama2_70B_0.7_0.7_Rb2TiO2_1055.yaml,2.4,1.3564659966250538
LLaMA2-70B,llama2_70B_0.7_0.7_NaNO_951.yaml_relaxed.cif,0.9988792,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NaNO_951.yaml_relaxed.cif,-0.4728702,llama2_70B_0.7_0.7_NaNO_951.yaml,3.0833333333333335,2.5967394084804805
LLaMA2-70B,llama2_70B_0.7_0.7_Mn4NO3_94.yaml_relaxed.cif,0.0015228279,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn4NO3_94.yaml_relaxed.cif,-1.4058135,llama2_70B_0.7_0.7_Mn4NO3_94.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2PtRh_277.yaml_relaxed.cif,-0.0010943934,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2PtRh_277.yaml_relaxed.cif,-1.0561991,llama2_70B_0.7_0.7_Y2PtRh_277.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta2IrRh_713.yaml_relaxed.cif,-0.00014824793,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta2IrRh_713.yaml_relaxed.cif,-0.5592836,llama2_70B_0.7_0.7_Ta2IrRh_713.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2AlCu_261.yaml_relaxed.cif,0.00025905296,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2AlCu_261.yaml_relaxed.cif,-0.22853516,llama2_70B_0.7_0.7_Nd2AlCu_261.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2NiSn_348.yaml_relaxed.cif,-0.00017190352,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2NiSn_348.yaml_relaxed.cif,-0.46493453,llama2_70B_0.7_0.7_Tm2NiSn_348.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2OF2_221.yaml_relaxed.cif,0.49011227,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2OF2_221.yaml_relaxed.cif,-1.7769512,llama2_70B_0.7_0.7_Rb2OF2_221.yaml,2.8,1.8330302779823358
LLaMA2-70B,llama2_70B_0.7_0.7_SrCoO2_796.yaml_relaxed.cif,0.9978061,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_SrCoO2_796.yaml_relaxed.cif,-2.1037538,llama2_70B_0.7_0.7_SrCoO2_796.yaml,3.5,2.0615528128088303
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2SnPt_214.yaml_relaxed.cif,-0.0007275231,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2SnPt_214.yaml_relaxed.cif,-0.50563204,llama2_70B_0.7_0.7_Sr2SnPt_214.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_V2O3_326.yaml_relaxed.cif,0.9978051,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2O3_326.yaml_relaxed.cif,-2.3414176,llama2_70B_0.7_0.7_V2O3_326.yaml,3.6,0.8
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CuSn_462.yaml_relaxed.cif,-0.00031403452,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CuSn_462.yaml_relaxed.cif,-0.22254165,llama2_70B_0.7_0.7_Ti2CuSn_462.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2NiRu_1064.yaml_relaxed.cif,-0.00085949525,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2NiRu_1064.yaml_relaxed.cif,-0.580137,llama2_70B_0.7_0.7_Ti2NiRu_1064.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3OF4_360.yaml_relaxed.cif,0.96810293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3OF4_360.yaml_relaxed.cif,-2.5940475,llama2_70B_0.7_0.7_Mn3OF4_360.yaml,2.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_0.7_RbNF3_119.yaml_relaxed.cif,0.0037676767,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbNF3_119.yaml_relaxed.cif,-0.7788513,llama2_70B_0.7_0.7_RbNF3_119.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CuNi_39.yaml_relaxed.cif,-2.501905e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CuNi_39.yaml_relaxed.cif,-0.26447138,llama2_70B_0.7_0.7_Zr2CuNi_39.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CuSn_186.yaml_relaxed.cif,-0.0016004369,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2CuSn_186.yaml_relaxed.cif,0.17366147,llama2_70B_0.7_0.7_Mn2CuSn_186.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2CdAu_279.yaml_relaxed.cif,-0.0013053343,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2CdAu_279.yaml_relaxed.cif,-0.59646565,llama2_70B_0.7_0.7_Y2CdAu_279.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2MgPd_790.yaml_relaxed.cif,-0.0003940612,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2MgPd_790.yaml_relaxed.cif,-0.4297129,llama2_70B_0.7_0.7_Tb2MgPd_790.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2Cu_953.yaml_relaxed.cif,-0.0021301173,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2Cu_953.yaml_relaxed.cif,0.42766258,llama2_70B_0.7_0.7_Mn2Cu_953.yaml,3.3333333333333335,3.2998316455372216
LLaMA2-70B,llama2_70B_0.7_0.7_YCu3_974.yaml_relaxed.cif,0.0010088421,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YCu3_974.yaml_relaxed.cif,-0.21693787,llama2_70B_0.7_0.7_YCu3_974.yaml,6.0,3.4641016151377544
LLaMA2-70B,llama2_70B_0.7_0.7_Y3NiO4_883.yaml_relaxed.cif,-0.00064948946,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3NiO4_883.yaml_relaxed.cif,-2.9087627,llama2_70B_0.7_0.7_Y3NiO4_883.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_YN2_714.yaml_relaxed.cif,0.9712157,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YN2_714.yaml_relaxed.cif,-1.1031291,llama2_70B_0.7_0.7_YN2_714.yaml,1.3333333333333333,0.47140452079103173
LLaMA2-70B,llama2_70B_0.7_0.7_Yb3Sn_1019.yaml_relaxed.cif,0.0008762665,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Yb3Sn_1019.yaml_relaxed.cif,-0.42380783,llama2_70B_0.7_0.7_Yb3Sn_1019.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2TlCd_1062.yaml_relaxed.cif,-0.0012439527,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2TlCd_1062.yaml_relaxed.cif,-0.37758946,llama2_70B_0.7_0.7_Y2TlCd_1062.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta2CuPt_701.yaml_relaxed.cif,-0.00018424913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta2CuPt_701.yaml_relaxed.cif,-0.33865494,llama2_70B_0.7_0.7_Ta2CuPt_701.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdZn4_1059.yaml_relaxed.cif,-0.00071281195,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdZn4_1059.yaml_relaxed.cif,-0.25863662,llama2_70B_0.7_0.7_NdZn4_1059.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ni3Pt2_1125.yaml_relaxed.cif,-0.00038523227,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ni3Pt2_1125.yaml_relaxed.cif,1.0952455,llama2_70B_0.7_0.7_Ni3Pt2_1125.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2ZnCd_280.yaml_relaxed.cif,-0.00046573207,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2ZnCd_280.yaml_relaxed.cif,-0.31494957,llama2_70B_0.7_0.7_Nd2ZnCd_280.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3O7_1219.yaml_relaxed.cif,0.9999709,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3O7_1219.yaml_relaxed.cif,-3.2014995,llama2_70B_0.7_0.7_Ta3O7_1219.yaml,3.0,1.0488088481701516
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2NbPd_1208.yaml_relaxed.cif,-7.60071e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2NbPd_1208.yaml_relaxed.cif,-0.23243555,llama2_70B_0.7_0.7_Ti2NbPd_1208.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TbMn3_847.yaml_relaxed.cif,-0.0020771213,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbMn3_847.yaml_relaxed.cif,0.32785112,llama2_70B_0.7_0.7_TbMn3_847.yaml,6.5,4.330127018922194
LLaMA2-70B,llama2_70B_0.7_0.7_TiCu_484.yaml_relaxed.cif,-5.7145953e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TiCu_484.yaml_relaxed.cif,-0.011768013,llama2_70B_0.7_0.7_TiCu_484.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CuAu_647.yaml_relaxed.cif,-0.0011067241,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2CuAu_647.yaml_relaxed.cif,0.13493872,llama2_70B_0.7_0.7_Mn2CuAu_647.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2AlGa_8.yaml_relaxed.cif,7.69645e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2AlGa_8.yaml_relaxed.cif,-0.4609379,llama2_70B_0.7_0.7_Nd2AlGa_8.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb3Pd_357.yaml_relaxed.cif,0.00022519007,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb3Pd_357.yaml_relaxed.cif,-0.24784379,llama2_70B_0.7_0.7_Tb3Pd_357.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2CdIn_971.yaml_relaxed.cif,-0.0011236407,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2CdIn_971.yaml_relaxed.cif,-0.43165618,llama2_70B_0.7_0.7_Y2CdIn_971.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TmAlNi3_900.yaml_relaxed.cif,-0.00086734444,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TmAlNi3_900.yaml_relaxed.cif,-0.5550606,llama2_70B_0.7_0.7_TmAlNi3_900.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdMn4_475.yaml_relaxed.cif,-0.0023081973,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdMn4_475.yaml_relaxed.cif,0.45694533,llama2_70B_0.7_0.7_NdMn4_475.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb3Tl_814.yaml_relaxed.cif,-0.0015477091,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3Tl_814.yaml_relaxed.cif,-0.092888,llama2_70B_0.7_0.7_Rb3Tl_814.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Tb2ZnCd_226.yaml_relaxed.cif,-0.0016518794,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2ZnCd_226.yaml_relaxed.cif,-0.32515153,llama2_70B_0.7_0.7_Tb2ZnCd_226.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YFeO3_369.yaml_relaxed.cif,1.0001862,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YFeO3_369.yaml_relaxed.cif,-2.644972,llama2_70B_0.7_0.7_YFeO3_369.yaml,2.5,1.5652475842498528
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2CuO2_1217.yaml_relaxed.cif,0.9997443,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2CuO2_1217.yaml_relaxed.cif,-2.1567109,llama2_70B_0.7_0.7_Sr2CuO2_1217.yaml,2.4,1.3564659966250538
LLaMA2-70B,llama2_70B_0.7_0.7_Y3Cu_383.yaml_relaxed.cif,0.0001255013,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3Cu_383.yaml_relaxed.cif,0.1428582,llama2_70B_0.7_0.7_Y3Cu_383.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2TlPb_52.yaml_relaxed.cif,-0.00044779107,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2TlPb_52.yaml_relaxed.cif,-0.48626104,llama2_70B_0.7_0.7_Nd2TlPb_52.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2HF_634.yaml_relaxed.cif,0.9986663,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2HF_634.yaml_relaxed.cif,-1.6433694,llama2_70B_0.7_0.7_Rb2HF_634.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2SnF7_879.yaml_relaxed.cif,0.99938345,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2SnF7_879.yaml_relaxed.cif,-2.0556707,llama2_70B_0.7_0.7_Rb2SnF7_879.yaml,6.0,1.7320508075688772
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LLaMA2-70B,llama2_70B_0.7_0.7_RbAuF3_774.yaml_relaxed.cif,-0.00087425485,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbAuF3_774.yaml_relaxed.cif,-2.0066926,llama2_70B_0.7_0.7_RbAuF3_774.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_TmNiO2_311.yaml_relaxed.cif,1.0009654,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TmNiO2_311.yaml_relaxed.cif,-2.6261187,llama2_70B_0.7_0.7_TmNiO2_311.yaml,4.5,0.8660254037844386
LLaMA2-70B,llama2_70B_0.7_0.7_YOF2_555.yaml_relaxed.cif,1.001481,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YOF2_555.yaml_relaxed.cif,-3.7839491,llama2_70B_0.7_0.7_YOF2_555.yaml,4.0,2.8722813232690143
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3NiO8_1141.yaml_relaxed.cif,0.99793994,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3NiO8_1141.yaml_relaxed.cif,-2.6542983,llama2_70B_0.7_0.7_Ta3NiO8_1141.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_0.7_Ti3NbC_1022.yaml_relaxed.cif,-0.00040044263,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3NbC_1022.yaml_relaxed.cif,-0.46628946,llama2_70B_0.7_0.7_Ti3NbC_1022.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Tb2NiPt_266.yaml_relaxed.cif,-0.0013153628,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2NiPt_266.yaml_relaxed.cif,-0.83301246,llama2_70B_0.7_0.7_Tb2NiPt_266.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CoRu_874.yaml_relaxed.cif,0.00025137514,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CoRu_874.yaml_relaxed.cif,-0.50067663,llama2_70B_0.7_0.7_Zr2CoRu_874.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Pd_549.yaml_relaxed.cif,-0.0018331185,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Pd_549.yaml_relaxed.cif,0.07368398,llama2_70B_0.7_0.7_Mn3Pd_549.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2RuPt_252.yaml_relaxed.cif,-0.0014749467,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2RuPt_252.yaml_relaxed.cif,-0.8182533,llama2_70B_0.7_0.7_Tb2RuPt_252.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2CuPt_10.yaml_relaxed.cif,-0.0018807426,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2CuPt_10.yaml_relaxed.cif,-0.07445248,llama2_70B_0.7_0.7_Mn2CuPt_10.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2RhN_231.yaml_relaxed.cif,0.00065050274,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2RhN_231.yaml_relaxed.cif,-1.4507028,llama2_70B_0.7_0.7_Tm2RhN_231.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CuAu_698.yaml_relaxed.cif,0.00047746673,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CuAu_698.yaml_relaxed.cif,-0.37468147,llama2_70B_0.7_0.7_Zr2CuAu_698.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TbIr_736.yaml_relaxed.cif,-0.000380639,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbIr_736.yaml_relaxed.cif,-0.80608225,llama2_70B_0.7_0.7_TbIr_736.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TiNO_606.yaml_relaxed.cif,0.997064,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TiNO_606.yaml_relaxed.cif,-1.5703343,llama2_70B_0.7_0.7_TiNO_606.yaml,2.5,1.3844373104863459
LLaMA2-70B,llama2_70B_0.7_0.7_V3Tc_1011.yaml_relaxed.cif,-0.0007683188,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3Tc_1011.yaml_relaxed.cif,-0.22901782,llama2_70B_0.7_0.7_V3Tc_1011.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb3Ir_779.yaml_relaxed.cif,-0.00032301247,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3Ir_779.yaml_relaxed.cif,0.9612862,llama2_70B_0.7_0.7_Rb3Ir_779.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3CuO_455.yaml_relaxed.cif,-0.0026853196,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3CuO_455.yaml_relaxed.cif,-0.17477484,llama2_70B_0.7_0.7_Mn3CuO_455.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2ICl_614.yaml_relaxed.cif,0.99822855,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2ICl_614.yaml_relaxed.cif,-1.7899052,llama2_70B_0.7_0.7_Rb2ICl_614.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2CuRu_181.yaml_relaxed.cif,-0.0009354092,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2CuRu_181.yaml_relaxed.cif,-0.31048125,llama2_70B_0.7_0.7_Tb2CuRu_181.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Y2NiO2_892.yaml_relaxed.cif,0.00041081384,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2NiO2_892.yaml_relaxed.cif,-2.5222669,llama2_70B_0.7_0.7_Y2NiO2_892.yaml,4.8,1.469693845669907
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2MnPO6_314.yaml_relaxed.cif,0.99853575,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2MnPO6_314.yaml_relaxed.cif,-1.8807427,llama2_70B_0.7_0.7_Rb2MnPO6_314.yaml,3.8,3.944616584663204
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LLaMA2-70B,llama2_70B_0.7_0.7_Tb2MnZn_833.yaml_relaxed.cif,-0.0020929873,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2MnZn_833.yaml_relaxed.cif,-0.038181275,llama2_70B_0.7_0.7_Tb2MnZn_833.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbPtO3_410.yaml_relaxed.cif,0.99629974,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbPtO3_410.yaml_relaxed.cif,-0.9489244,llama2_70B_0.7_0.7_RbPtO3_410.yaml,3.8,3.762977544445356
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LLaMA2-70B,llama2_70B_0.7_0.7_V2SnPt_256.yaml_relaxed.cif,-0.00048719347,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2SnPt_256.yaml_relaxed.cif,-0.19741774,llama2_70B_0.7_0.7_V2SnPt_256.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_NdGa3_11.yaml_relaxed.cif,-0.00031597912,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdGa3_11.yaml_relaxed.cif,-0.558735,llama2_70B_0.7_0.7_NdGa3_11.yaml,5.25,2.7726341266023544
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2TiO4_757.yaml_relaxed.cif,1.0001742,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2TiO4_757.yaml_relaxed.cif,-3.340194,llama2_70B_0.7_0.7_Sr2TiO4_757.yaml,2.2857142857142856,1.4846149779161804
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LLaMA2-70B,llama2_70B_0.7_0.7_Ti3Ni_278.yaml_relaxed.cif,-0.0012379438,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3Ni_278.yaml_relaxed.cif,-0.12974305,llama2_70B_0.7_0.7_Ti3Ni_278.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti3PdO6_486.yaml_relaxed.cif,0.0025521591,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3PdO6_486.yaml_relaxed.cif,-2.6446626,llama2_70B_0.7_0.7_Ti3PdO6_486.yaml,2.6,2.3748684174075834
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2SnRh_508.yaml_relaxed.cif,-0.0012385249,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2SnRh_508.yaml_relaxed.cif,0.13861081,llama2_70B_0.7_0.7_Mn2SnRh_508.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_Y3TlO_1248.yaml_relaxed.cif,-0.0014467351,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3TlO_1248.yaml_relaxed.cif,-1.5366399,llama2_70B_0.7_0.7_Y3TlO_1248.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Rb2OF_601.yaml_relaxed.cif,0.9953333,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2OF_601.yaml_relaxed.cif,-1.8778354,llama2_70B_0.7_0.7_Rb2OF_601.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbNO_817.yaml_relaxed.cif,0.00043030083,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbNO_817.yaml_relaxed.cif,-0.7974436,llama2_70B_0.7_0.7_RbNO_817.yaml,4.0,4.242640687119285
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LLaMA2-70B,llama2_70B_0.7_0.7_Zn3Sn_786.yaml_relaxed.cif,-0.0006296262,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zn3Sn_786.yaml_relaxed.cif,0.1294195,llama2_70B_0.7_0.7_Zn3Sn_786.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2NiF4_1168.yaml_relaxed.cif,0.99894845,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2NiF4_1168.yaml_relaxed.cif,-2.6312466,llama2_70B_0.7_0.7_Rb2NiF4_1168.yaml,4.285714285714286,3.3685217493004562
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3CuC_317.yaml_relaxed.cif,0.00045368075,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3CuC_317.yaml_relaxed.cif,-0.2024527,llama2_70B_0.7_0.7_Nd3CuC_317.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2AlRu_1157.yaml_relaxed.cif,-0.00033427402,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2AlRu_1157.yaml_relaxed.cif,-0.5973691,llama2_70B_0.7_0.7_Ti2AlRu_1157.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ni2OF_876.yaml_relaxed.cif,0.6084652,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ni2OF_876.yaml_relaxed.cif,-1.1941633,llama2_70B_0.7_0.7_Ni2OF_876.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta7W_565.yaml_relaxed.cif,0.0017433465,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta7W_565.yaml_relaxed.cif,-0.057905614,llama2_70B_0.7_0.7_Ta7W_565.yaml,4.5,4.330127018922194
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LLaMA2-70B,llama2_70B_0.7_0.7_TmPt_134.yaml_relaxed.cif,-0.0009552017,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TmPt_134.yaml_relaxed.cif,-1.2964677,llama2_70B_0.7_0.7_TmPt_134.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2RuO2_313.yaml_relaxed.cif,-0.0020532124,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2RuO2_313.yaml_relaxed.cif,-2.0223958,llama2_70B_0.7_0.7_Sr2RuO2_313.yaml,2.8,1.8330302779823358
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LLaMA2-70B,llama2_70B_0.7_0.7_V3SnN_597.yaml_relaxed.cif,-0.0011411756,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3SnN_597.yaml_relaxed.cif,-0.70954645,llama2_70B_0.7_0.7_V3SnN_597.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Nd2CuO2_824.yaml_relaxed.cif,0.0013773702,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2CuO2_824.yaml_relaxed.cif,-2.6386278,llama2_70B_0.7_0.7_Nd2CuO2_824.yaml,4.2,0.39999999999999997
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CoSn_131.yaml_relaxed.cif,-9.055808e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CoSn_131.yaml_relaxed.cif,-0.19992256,llama2_70B_0.7_0.7_Ti2CoSn_131.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2MnGa_553.yaml_relaxed.cif,-0.0011069514,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2MnGa_553.yaml_relaxed.cif,-0.14914128,llama2_70B_0.7_0.7_Tb2MnGa_553.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2ZnNi_920.yaml_relaxed.cif,-0.0013005361,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2ZnNi_920.yaml_relaxed.cif,-0.33346897,llama2_70B_0.7_0.7_Tb2ZnNi_920.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y3Sn_561.yaml_relaxed.cif,-0.00064780563,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3Sn_561.yaml_relaxed.cif,-0.5138718,llama2_70B_0.7_0.7_Y3Sn_561.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3SnO_867.yaml_relaxed.cif,-0.0021436997,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3SnO_867.yaml_relaxed.cif,-0.30481932,llama2_70B_0.7_0.7_Mn3SnO_867.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_0.7_0.7_Rb3Pt_773.yaml_relaxed.cif,-0.002223231,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3Pt_773.yaml_relaxed.cif,0.09015295,llama2_70B_0.7_0.7_Rb3Pt_773.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sn3Pt_662.yaml_relaxed.cif,0.00012331456,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sn3Pt_662.yaml_relaxed.cif,0.015421927,llama2_70B_0.7_0.7_Sn3Pt_662.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Pt_65.yaml_relaxed.cif,-0.002345357,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Pt_65.yaml_relaxed.cif,-0.028444558,llama2_70B_0.7_0.7_Mn3Pt_65.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3Ir_1121.yaml_relaxed.cif,0.0006006509,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3Ir_1121.yaml_relaxed.cif,-0.24060111,llama2_70B_0.7_0.7_Ta3Ir_1121.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2SnRh_1015.yaml_relaxed.cif,-6.820634e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2SnRh_1015.yaml_relaxed.cif,-0.5532037,llama2_70B_0.7_0.7_Nd2SnRh_1015.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2NiRh_925.yaml_relaxed.cif,-0.0023502707,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2NiRh_925.yaml_relaxed.cif,-0.11380865,llama2_70B_0.7_0.7_Mn2NiRh_925.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Rb2CdP_781.yaml_relaxed.cif,0.9984305,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2CdP_781.yaml_relaxed.cif,-0.11347513,llama2_70B_0.7_0.7_Rb2CdP_781.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2CuClO6_1127.yaml_relaxed.cif,0.9949566,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2CuClO6_1127.yaml_relaxed.cif,-0.76669633,llama2_70B_0.7_0.7_Rb2CuClO6_1127.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_RbVF3_751.yaml_relaxed.cif,0.99865866,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbVF3_751.yaml_relaxed.cif,-2.9887471,llama2_70B_0.7_0.7_RbVF3_751.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_NdCuO3_604.yaml_relaxed.cif,-0.0025731884,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdCuO3_604.yaml_relaxed.cif,-2.3634138,llama2_70B_0.7_0.7_NdCuO3_604.yaml,3.4,1.7435595774162693
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3Zn_522.yaml_relaxed.cif,-0.00029776618,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3Zn_522.yaml_relaxed.cif,-0.056096464,llama2_70B_0.7_0.7_Nd3Zn_522.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbTlO3_282.yaml_relaxed.cif,-0.0026482418,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbTlO3_282.yaml_relaxed.cif,-0.8167869,llama2_70B_0.7_0.7_RbTlO3_282.yaml,4.2,2.85657137141714
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2NiPt_1135.yaml_relaxed.cif,-0.0012417957,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2NiPt_1135.yaml_relaxed.cif,-0.14533046,llama2_70B_0.7_0.7_Sr2NiPt_1135.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2TlIn_440.yaml_relaxed.cif,9.671226e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2TlIn_440.yaml_relaxed.cif,-0.4420634,llama2_70B_0.7_0.7_Nd2TlIn_440.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2Co_1201.yaml_relaxed.cif,-0.0021847598,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2Co_1201.yaml_relaxed.cif,0.015099049,llama2_70B_0.7_0.7_Mn2Co_1201.yaml,8.0,4.242640687119285
LLaMA2-70B,llama2_70B_0.7_0.7_Na2TlF4_269.yaml_relaxed.cif,0.99813426,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2TlF4_269.yaml_relaxed.cif,-2.3901803,llama2_70B_0.7_0.7_Na2TlF4_269.yaml,6.0,2.0701966780270626
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3ZnN_881.yaml_relaxed.cif,-0.00088422373,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3ZnN_881.yaml_relaxed.cif,-0.8801826,llama2_70B_0.7_0.7_Tm3ZnN_881.yaml,2.8,0.9797958971132712
LLaMA2-70B,llama2_70B_0.7_0.7_TiV3O6_506.yaml_relaxed.cif,1.0006922,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TiV3O6_506.yaml_relaxed.cif,-2.6538105,llama2_70B_0.7_0.7_TiV3O6_506.yaml,3.5,1.746424919657298
LLaMA2-70B,llama2_70B_0.7_0.7_NdCu2_851.yaml_relaxed.cif,8.267164e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdCu2_851.yaml_relaxed.cif,-0.19503202,llama2_70B_0.7_0.7_NdCu2_851.yaml,5.0,2.23606797749979
LLaMA2-70B,llama2_70B_0.7_0.7_Ti3W_660.yaml_relaxed.cif,-0.00084893405,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3W_660.yaml_relaxed.cif,-0.06428069,llama2_70B_0.7_0.7_Ti3W_660.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2GaSn_870.yaml_relaxed.cif,-0.0007378645,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2GaSn_870.yaml_relaxed.cif,0.0008751154,llama2_70B_0.7_0.7_Mn2GaSn_870.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_0.7_0.7_YO2F_682.yaml_relaxed.cif,1.0022662,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YO2F_682.yaml_relaxed.cif,-3.0090768,llama2_70B_0.7_0.7_YO2F_682.yaml,2.875,1.5360257159305635
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3MnO6_1095.yaml_relaxed.cif,3.1214207e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3MnO6_1095.yaml_relaxed.cif,-2.5661764,llama2_70B_0.7_0.7_Sr3MnO6_1095.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2TlSb_1017.yaml_relaxed.cif,0.9997711,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2TlSb_1017.yaml_relaxed.cif,-0.3242541,llama2_70B_0.7_0.7_Rb2TlSb_1017.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb3Tl_1182.yaml_relaxed.cif,-0.00030028075,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb3Tl_1182.yaml_relaxed.cif,-0.17681386,llama2_70B_0.7_0.7_Tb3Tl_1182.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_V3W_143.yaml_relaxed.cif,-0.0008209534,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3W_143.yaml_relaxed.cif,-0.06316991,llama2_70B_0.7_0.7_V3W_143.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2MnGa_1004.yaml_relaxed.cif,-0.0016136207,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2MnGa_1004.yaml_relaxed.cif,-0.18714601,llama2_70B_0.7_0.7_Y2MnGa_1004.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3Cu_296.yaml_relaxed.cif,-0.00039851293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3Cu_296.yaml_relaxed.cif,0.08976832,llama2_70B_0.7_0.7_Tm3Cu_296.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2TaNbO6_127.yaml_relaxed.cif,0.0012351647,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2TaNbO6_127.yaml_relaxed.cif,-3.3018692,llama2_70B_0.7_0.7_Sr2TaNbO6_127.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2CuSn_580.yaml_relaxed.cif,0.00029092655,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2CuSn_580.yaml_relaxed.cif,-0.43916658,llama2_70B_0.7_0.7_Nd2CuSn_580.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2RuRh_150.yaml_relaxed.cif,-0.001023531,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2RuRh_150.yaml_relaxed.cif,-0.5970688,llama2_70B_0.7_0.7_Tb2RuRh_150.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3Pt_734.yaml_relaxed.cif,-0.00067993253,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3Pt_734.yaml_relaxed.cif,-0.4798151,llama2_70B_0.7_0.7_Tm3Pt_734.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_NiSn_518.yaml_relaxed.cif,0.00033719838,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NiSn_518.yaml_relaxed.cif,-0.06870835,llama2_70B_0.7_0.7_NiSn_518.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3Tc_1183.yaml_relaxed.cif,-0.001913134,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3Tc_1183.yaml_relaxed.cif,0.021581307,llama2_70B_0.7_0.7_Tm3Tc_1183.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2MnCd_755.yaml_relaxed.cif,-0.0018933266,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2MnCd_755.yaml_relaxed.cif,-0.040111527,llama2_70B_0.7_0.7_Tb2MnCd_755.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2CdPt_453.yaml_relaxed.cif,-0.0009988286,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2CdPt_453.yaml_relaxed.cif,-0.7893195,llama2_70B_0.7_0.7_Tm2CdPt_453.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2CuNi_18.yaml_relaxed.cif,-0.0009473339,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2CuNi_18.yaml_relaxed.cif,-0.33869934,llama2_70B_0.7_0.7_Tm2CuNi_18.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2ZnNi_582.yaml_relaxed.cif,-0.00076868385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2ZnNi_582.yaml_relaxed.cif,-0.3819636,llama2_70B_0.7_0.7_Tm2ZnNi_582.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TbZn_664.yaml_relaxed.cif,-0.0020593144,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbZn_664.yaml_relaxed.cif,-0.33218157,llama2_70B_0.7_0.7_TbZn_664.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YNiSn3_707.yaml_relaxed.cif,-0.00029287487,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YNiSn3_707.yaml_relaxed.cif,-0.3798564,llama2_70B_0.7_0.7_YNiSn3_707.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3AlO6_769.yaml_relaxed.cif,1.0021931,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3AlO6_769.yaml_relaxed.cif,-3.6783724,llama2_70B_0.7_0.7_Nd3AlO6_769.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2TmCu_324.yaml_relaxed.cif,-2.7287751e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2TmCu_324.yaml_relaxed.cif,0.09529689,llama2_70B_0.7_0.7_Nd2TmCu_324.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_VSn_674.yaml_relaxed.cif,0.00059184805,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_VSn_674.yaml_relaxed.cif,0.0020397156,llama2_70B_0.7_0.7_VSn_674.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2YMnO6_579.yaml_relaxed.cif,0.0020991117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2YMnO6_579.yaml_relaxed.cif,-2.9105008,llama2_70B_0.7_0.7_Sr2YMnO6_579.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_0.7_MnSn_53.yaml_relaxed.cif,-9.158254e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_MnSn_53.yaml_relaxed.cif,0.11377987,llama2_70B_0.7_0.7_MnSn_53.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Ta3Zn_1116.yaml_relaxed.cif,-0.00057176873,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta3Zn_1116.yaml_relaxed.cif,0.055476695,llama2_70B_0.7_0.7_Ta3Zn_1116.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3GaO6_497.yaml_relaxed.cif,-0.000290405,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3GaO6_497.yaml_relaxed.cif,-2.206747,llama2_70B_0.7_0.7_Nd3GaO6_497.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Fe_272.yaml_relaxed.cif,-0.0028813109,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Fe_272.yaml_relaxed.cif,-0.025036559,llama2_70B_0.7_0.7_Mn3Fe_272.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2AlZn_821.yaml_relaxed.cif,-0.00018181652,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2AlZn_821.yaml_relaxed.cif,-0.3297376,llama2_70B_0.7_0.7_Nd2AlZn_821.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2NiO_1239.yaml_relaxed.cif,5.4843724e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2NiO_1239.yaml_relaxed.cif,-0.4659145,llama2_70B_0.7_0.7_Mn2NiO_1239.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_Y3NiO6_1244.yaml_relaxed.cif,1.0010247,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y3NiO6_1244.yaml_relaxed.cif,-3.027831,llama2_70B_0.7_0.7_Y3NiO6_1244.yaml,3.5,2.0124611797498106
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2O_248.yaml_relaxed.cif,-0.0027141199,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2O_248.yaml_relaxed.cif,-0.023138016,llama2_70B_0.7_0.7_Mn2O_248.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3Sn_100.yaml_relaxed.cif,0.00030343607,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3Sn_100.yaml_relaxed.cif,-0.46073171,llama2_70B_0.7_0.7_Nd3Sn_100.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3Cd_507.yaml_relaxed.cif,-0.00014102459,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3Cd_507.yaml_relaxed.cif,-0.08192385,llama2_70B_0.7_0.7_Tm3Cd_507.yaml,12.0,0.0
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LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CoPt_50.yaml_relaxed.cif,-0.0007144287,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CoPt_50.yaml_relaxed.cif,-0.6852871,llama2_70B_0.7_0.7_Ti2CoPt_50.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3CoO_5.yaml_relaxed.cif,-0.00232042,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3CoO_5.yaml_relaxed.cif,0.22628102,llama2_70B_0.7_0.7_Mn3CoO_5.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3SnO5_845.yaml_relaxed.cif,0.0071471334,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3SnO5_845.yaml_relaxed.cif,-1.7072499,llama2_70B_0.7_0.7_Mn3SnO5_845.yaml,2.2222222222222223,0.9162456945817024
LLaMA2-70B,llama2_70B_0.7_0.7_Ta2CoRh_711.yaml_relaxed.cif,-0.00025695562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ta2CoRh_711.yaml_relaxed.cif,-0.34149027,llama2_70B_0.7_0.7_Ta2CoRh_711.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_V2CoRh_1159.yaml_relaxed.cif,-0.0018496141,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2CoRh_1159.yaml_relaxed.cif,-0.2565617,llama2_70B_0.7_0.7_V2CoRh_1159.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2SnSbO6_783.yaml_relaxed.cif,0.0043496117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2SnSbO6_783.yaml_relaxed.cif,-1.7638457,llama2_70B_0.7_0.7_Rb2SnSbO6_783.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2CdGa_782.yaml_relaxed.cif,-0.0016095191,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2CdGa_782.yaml_relaxed.cif,-0.4635524,llama2_70B_0.7_0.7_Tb2CdGa_782.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_YGaO3_225.yaml_relaxed.cif,1.0005523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YGaO3_225.yaml_relaxed.cif,-2.620183,llama2_70B_0.7_0.7_YGaO3_225.yaml,2.1,1.3
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3Ga_509.yaml_relaxed.cif,-0.0013303123,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3Ga_509.yaml_relaxed.cif,0.1341818,llama2_70B_0.7_0.7_Sr3Ga_509.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb3CuO_1010.yaml_relaxed.cif,0.9933008,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3CuO_1010.yaml_relaxed.cif,-0.5347514,llama2_70B_0.7_0.7_Rb3CuO_1010.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_V3O_826.yaml_relaxed.cif,-0.0014578179,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V3O_826.yaml_relaxed.cif,-0.14991534,llama2_70B_0.7_0.7_V3O_826.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2MnSn_24.yaml_relaxed.cif,6.245449e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2MnSn_24.yaml_relaxed.cif,-0.07439673,llama2_70B_0.7_0.7_Nd2MnSn_24.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2SnAu_880.yaml_relaxed.cif,0.0008174218,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2SnAu_880.yaml_relaxed.cif,-0.20615023,llama2_70B_0.7_0.7_Rb2SnAu_880.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CoW_257.yaml_relaxed.cif,0.0005493127,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CoW_257.yaml_relaxed.cif,0.13279504,llama2_70B_0.7_0.7_Zr2CoW_257.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb3Mn_362.yaml_relaxed.cif,-0.0013186149,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb3Mn_362.yaml_relaxed.cif,0.27799284,llama2_70B_0.7_0.7_Tb3Mn_362.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3MnO6_816.yaml_relaxed.cif,1.0018647,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3MnO6_816.yaml_relaxed.cif,-3.2913628,llama2_70B_0.7_0.7_Nd3MnO6_816.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2IrPt_113.yaml_relaxed.cif,-0.0011743233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2IrPt_113.yaml_relaxed.cif,-1.0563399,llama2_70B_0.7_0.7_Tb2IrPt_113.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Na2MnCuF6_458.yaml_relaxed.cif,0.0008767061,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Na2MnCuF6_458.yaml_relaxed.cif,-2.6644342,llama2_70B_0.7_0.7_Na2MnCuF6_458.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Nd3MnO8_658.yaml_relaxed.cif,-0.0010635369,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd3MnO8_658.yaml_relaxed.cif,-1.732033,llama2_70B_0.7_0.7_Nd3MnO8_658.yaml,2.8333333333333335,1.4624940645653532
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2IrPt_478.yaml_relaxed.cif,-0.00091885775,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2IrPt_478.yaml_relaxed.cif,-0.82608795,llama2_70B_0.7_0.7_Nd2IrPt_478.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2SnSb_1240.yaml_relaxed.cif,0.0014636517,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2SnSb_1240.yaml_relaxed.cif,-0.16290328,llama2_70B_0.7_0.7_Rb2SnSb_1240.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_VSn2_721.yaml_relaxed.cif,0.0002406761,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_VSn2_721.yaml_relaxed.cif,0.17906371,llama2_70B_0.7_0.7_VSn2_721.yaml,2.6666666666666665,0.9428090415820635
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3O_211.yaml_relaxed.cif,-0.0022066534,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3O_211.yaml_relaxed.cif,-0.49217,llama2_70B_0.7_0.7_Mn3O_211.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_0.7_NdSn_543.yaml_relaxed.cif,0.00066853315,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_NdSn_543.yaml_relaxed.cif,-0.74504066,llama2_70B_0.7_0.7_NdSn_543.yaml,6.5,0.5
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2ZnSn_1167.yaml_relaxed.cif,-0.0003236346,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2ZnSn_1167.yaml_relaxed.cif,-0.56470764,llama2_70B_0.7_0.7_Tm2ZnSn_1167.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2MnBiO6_1228.yaml_relaxed.cif,-0.0017889962,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2MnBiO6_1228.yaml_relaxed.cif,-2.333651,llama2_70B_0.7_0.7_Sr2MnBiO6_1228.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Tm3ZnC_886.yaml_relaxed.cif,-0.00069002435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm3ZnC_886.yaml_relaxed.cif,-0.3834479,llama2_70B_0.7_0.7_Tm3ZnC_886.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Ni5_1212.yaml_relaxed.cif,-0.0004986152,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Ni5_1212.yaml_relaxed.cif,1.1188831,llama2_70B_0.7_0.7_Mn3Ni5_1212.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y2TiNiO6_1041.yaml_relaxed.cif,0.0029102787,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y2TiNiO6_1041.yaml_relaxed.cif,-3.0203092,llama2_70B_0.7_0.7_Y2TiNiO6_1041.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2MnPt_529.yaml_relaxed.cif,-0.0013108887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2MnPt_529.yaml_relaxed.cif,-0.34056103,llama2_70B_0.7_0.7_Nd2MnPt_529.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2AlNi_1036.yaml_relaxed.cif,0.0003780499,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2AlNi_1036.yaml_relaxed.cif,-0.37682188,llama2_70B_0.7_0.7_Zr2AlNi_1036.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_VCu_810.yaml_relaxed.cif,-6.762147e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_VCu_810.yaml_relaxed.cif,0.69947016,llama2_70B_0.7_0.7_VCu_810.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2FeNi_469.yaml_relaxed.cif,-0.0012259446,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2FeNi_469.yaml_relaxed.cif,-0.05310449,llama2_70B_0.7_0.7_Mn2FeNi_469.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti2CuAu_649.yaml_relaxed.cif,0.00014242902,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti2CuAu_649.yaml_relaxed.cif,-0.23326539,llama2_70B_0.7_0.7_Ti2CuAu_649.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_RbGa3Ni_229.yaml_relaxed.cif,-0.0005080849,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_RbGa3Ni_229.yaml_relaxed.cif,-0.19542818,llama2_70B_0.7_0.7_RbGa3Ni_229.yaml,5.4,5.953150426454887
LLaMA2-70B,llama2_70B_0.7_0.7_Sr2TiVO6_1026.yaml_relaxed.cif,0.0013707317,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr2TiVO6_1026.yaml_relaxed.cif,-3.232531,llama2_70B_0.7_0.7_Sr2TiVO6_1026.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_0.7_SrAu_645.yaml_relaxed.cif,-0.0004739128,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_SrAu_645.yaml_relaxed.cif,-0.73432505,llama2_70B_0.7_0.7_SrAu_645.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2CdAu_744.yaml_relaxed.cif,-0.00054609403,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2CdAu_744.yaml_relaxed.cif,-0.59233934,llama2_70B_0.7_0.7_Tm2CdAu_744.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2Cu3_569.yaml_relaxed.cif,0.0007585734,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2Cu3_569.yaml_relaxed.cif,-0.18762891,llama2_70B_0.7_0.7_Nd2Cu3_569.yaml,4.4,1.3564659966250536
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2CoSn_228.yaml_relaxed.cif,-9.988621e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2CoSn_228.yaml_relaxed.cif,0.018269166,llama2_70B_0.7_0.7_Nd2CoSn_228.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ti3O_1164.yaml_relaxed.cif,-0.0022409111,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ti3O_1164.yaml_relaxed.cif,-1.4949232,llama2_70B_0.7_0.7_Ti3O_1164.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2CdAu_918.yaml_relaxed.cif,-0.0012560152,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2CdAu_918.yaml_relaxed.cif,-0.57005984,llama2_70B_0.7_0.7_Tb2CdAu_918.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Y(NiO)3_554.yaml_relaxed.cif,-0.0003617555,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Y(NiO)3_554.yaml_relaxed.cif,-0.5538566,llama2_70B_0.7_0.7_Y(NiO)3_554.yaml,2.2857142857142856,0.6998542122237652
LLaMA2-70B,llama2_70B_0.7_0.7_Zn3Cu_236.yaml_relaxed.cif,-0.0010577515,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zn3Cu_236.yaml_relaxed.cif,-0.09585688,llama2_70B_0.7_0.7_Zn3Cu_236.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2MnCuO6_442.yaml_relaxed.cif,-0.0020502843,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2MnCuO6_442.yaml_relaxed.cif,-2.6753745,llama2_70B_0.7_0.7_Nd2MnCuO6_442.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_0.7_0.7_V2PtAu_1102.yaml_relaxed.cif,-0.00038186833,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_V2PtAu_1102.yaml_relaxed.cif,-0.1476173,llama2_70B_0.7_0.7_V2PtAu_1102.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2AuF_1242.yaml_relaxed.cif,-0.0018932372,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2AuF_1242.yaml_relaxed.cif,-1.6114228,llama2_70B_0.7_0.7_Rb2AuF_1242.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_0.7_0.7_MnCoO3_87.yaml_relaxed.cif,1.000625,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_MnCoO3_87.yaml_relaxed.cif,-1.5203499,llama2_70B_0.7_0.7_MnCoO3_87.yaml,3.8,1.1661903789690602
LLaMA2-70B,llama2_70B_0.7_0.7_Sr3TaO3_1142.yaml_relaxed.cif,0.00017488003,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Sr3TaO3_1142.yaml_relaxed.cif,-1.9934555,llama2_70B_0.7_0.7_Sr3TaO3_1142.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_0.7_TbO_564.yaml_relaxed.cif,-0.00013566762,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbO_564.yaml_relaxed.cif,-3.001148,llama2_70B_0.7_0.7_TbO_564.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Zr2CdAu_1204.yaml_relaxed.cif,0.00014425442,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Zr2CdAu_1204.yaml_relaxed.cif,-0.36089426,llama2_70B_0.7_0.7_Zr2CdAu_1204.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tm2PtRh_528.yaml_relaxed.cif,-0.00064010546,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tm2PtRh_528.yaml_relaxed.cif,-1.1574944,llama2_70B_0.7_0.7_Tm2PtRh_528.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TmO2_437.yaml_relaxed.cif,1.0005208,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TmO2_437.yaml_relaxed.cif,-3.2084332,llama2_70B_0.7_0.7_TmO2_437.yaml,3.1666666666666665,2.1921577396609844
LLaMA2-70B,llama2_70B_0.7_0.7_Mn2NiSn_742.yaml_relaxed.cif,-0.0014499351,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn2NiSn_742.yaml_relaxed.cif,0.16847888,llama2_70B_0.7_0.7_Mn2NiSn_742.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3NiO3_1231.yaml_relaxed.cif,0.0011003017,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3NiO3_1231.yaml_relaxed.cif,-1.5301342,llama2_70B_0.7_0.7_Mn3NiO3_1231.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2MgCd_914.yaml_relaxed.cif,-0.0016274191,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2MgCd_914.yaml_relaxed.cif,-0.2118605,llama2_70B_0.7_0.7_Tb2MgCd_914.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TaW_639.yaml_relaxed.cif,2.052635e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TaW_639.yaml_relaxed.cif,1.454195,llama2_70B_0.7_0.7_TaW_639.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Ni2PdPt_648.yaml_relaxed.cif,-9.454787e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Ni2PdPt_648.yaml_relaxed.cif,-0.05709064,llama2_70B_0.7_0.7_Ni2PdPt_648.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Tb2CuPt_58.yaml_relaxed.cif,-0.001122579,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Tb2CuPt_58.yaml_relaxed.cif,-0.76009274,llama2_70B_0.7_0.7_Tb2CuPt_58.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb2GaSbF6_1120.yaml_relaxed.cif,0.9996786,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb2GaSbF6_1120.yaml_relaxed.cif,-2.6130419,llama2_70B_0.7_0.7_Rb2GaSbF6_1120.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_0.7_0.7_Mn3Rh_968.yaml_relaxed.cif,-0.0028347336,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Mn3Rh_968.yaml_relaxed.cif,-0.08273949,llama2_70B_0.7_0.7_Mn3Rh_968.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_Rb3Sn_83.yaml_relaxed.cif,1.0023612,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Rb3Sn_83.yaml_relaxed.cif,-0.11126879,llama2_70B_0.7_0.7_Rb3Sn_83.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_0.7_TbCuO4_981.yaml_relaxed.cif,0.0012154877,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_TbCuO4_981.yaml_relaxed.cif,-1.9035188,llama2_70B_0.7_0.7_TbCuO4_981.yaml,2.6666666666666665,2.6246692913372702
LLaMA2-70B,llama2_70B_0.7_0.7_YMn2_699.yaml_relaxed.cif,-0.0017631315,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_YMn2_699.yaml_relaxed.cif,0.014261708,llama2_70B_0.7_0.7_YMn2_699.yaml,7.333333333333333,6.128258770283412
LLaMA2-70B,llama2_70B_0.7_0.7_Nd2RuPt_464.yaml_relaxed.cif,-0.00089288503,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu0_part1/llama2_70B_0.7_0.7_Nd2RuPt_464.yaml_relaxed.cif,-0.60091084,llama2_70B_0.7_0.7_Nd2RuPt_464.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_HfMn2W_1676.yaml_relaxed.cif,-0.0011324026,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HfMn2W_1676.yaml_relaxed.cif,0.098867506,llama2_70B_1.0_1.0_HfMn2W_1676.yaml,6.083333333333333,1.552328000849763
LLaMA2-70B,llama2_70B_1.0_1.0_Bi2PtO_2456.yaml_relaxed.cif,-0.00028064102,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Bi2PtO_2456.yaml_relaxed.cif,-0.6311451,llama2_70B_1.0_1.0_Bi2PtO_2456.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_DyPt2_1969.yaml_relaxed.cif,-0.0014266111,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyPt2_1969.yaml_relaxed.cif,-1.138334,llama2_70B_1.0_1.0_DyPt2_1969.yaml,6.0,1.5986105077709065
LLaMA2-70B,llama2_70B_1.0_1.0_HeIn_2183.yaml_relaxed.cif,-0.00036798045,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HeIn_2183.yaml_relaxed.cif,-0.016026273,llama2_70B_1.0_1.0_HeIn_2183.yaml,5.75,2.7726341266023544
LLaMA2-70B,llama2_70B_1.0_1.0_GdCuO3_1884.yaml_relaxed.cif,0.009544428,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdCuO3_1884.yaml_relaxed.cif,-2.2545712,llama2_70B_1.0_1.0_GdCuO3_1884.yaml,2.3,1.6155494421403511
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3NiN_4493.yaml_relaxed.cif,-0.00021190569,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3NiN_4493.yaml_relaxed.cif,-0.73992467,llama2_70B_1.0_0.7_Zr3NiN_4493.yaml,4.0,4.0
LLaMA2-70B,llama2_70B_1.0_1.0_Cs(CoO2)2_1258.yaml_relaxed.cif,0.9989902,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs(CoO2)2_1258.yaml_relaxed.cif,-1.2035472,llama2_70B_1.0_1.0_Cs(CoO2)2_1258.yaml,2.4285714285714284,1.0151907431108496
LLaMA2-70B,llama2_70B_1.0_0.7_ZrAl_4266.yaml_relaxed.cif,0.0007213168,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZrAl_4266.yaml_relaxed.cif,-0.38693738,llama2_70B_1.0_0.7_ZrAl_4266.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_La8Ni19_1697.yaml_relaxed.cif,-0.00037100166,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_La8Ni19_1697.yaml_relaxed.cif,-0.33879697,llama2_70B_1.0_1.0_La8Ni19_1697.yaml,5.037037037037037,2.268650789794601
LLaMA2-70B,llama2_70B_1.0_1.0_LiMn_2136.yaml_relaxed.cif,-0.0012465566,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiMn_2136.yaml_relaxed.cif,0.09816104,llama2_70B_1.0_1.0_LiMn_2136.yaml,6.166666666666667,2.8235123910162363
LLaMA2-70B,llama2_70B_1.0_0.7_ZrTi3Ni2_4220.yaml_relaxed.cif,-0.0012415648,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZrTi3Ni2_4220.yaml_relaxed.cif,-0.0829805,llama2_70B_1.0_0.7_ZrTi3Ni2_4220.yaml,2.1666666666666665,2.1921577396609844
LLaMA2-70B,llama2_70B_1.0_1.0_HfFe9_2269.yaml_relaxed.cif,-0.0012393147,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HfFe9_2269.yaml_relaxed.cif,0.08191435,llama2_70B_1.0_1.0_HfFe9_2269.yaml,6.0,1.0
LLaMA2-70B,llama2_70B_1.0_1.0_BaSbS2_1802.yaml_relaxed.cif,1.0007569,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaSbS2_1802.yaml_relaxed.cif,-1.5228614,llama2_70B_1.0_1.0_BaSbS2_1802.yaml,3.5,1.6583123951777
LLaMA2-70B,llama2_70B_1.0_1.0_He3Mg_1387.yaml_relaxed.cif,0.00021233782,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_He3Mg_1387.yaml_relaxed.cif,0.093015015,llama2_70B_1.0_1.0_He3Mg_1387.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Gd2Ag11_1597.yaml_relaxed.cif,7.788092e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd2Ag11_1597.yaml_relaxed.cif,-0.1235272,llama2_70B_1.0_1.0_Gd2Ag11_1597.yaml,7.076923076923077,0.8284868934053085
LLaMA2-70B,llama2_70B_1.0_1.0_CuSn2_2394.yaml_relaxed.cif,0.0003162697,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CuSn2_2394.yaml_relaxed.cif,0.022096723,llama2_70B_1.0_1.0_CuSn2_2394.yaml,3.5555555555555554,1.1653431646335017
LLaMA2-70B,llama2_70B_1.0_1.0_GdBi_2057.yaml_relaxed.cif,-0.001176998,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdBi_2057.yaml_relaxed.cif,-1.0953416,llama2_70B_1.0_1.0_GdBi_2057.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ZrSnPt2_3956.yaml_relaxed.cif,0.0001847744,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZrSnPt2_3956.yaml_relaxed.cif,-0.81639946,llama2_70B_1.0_0.7_ZrSnPt2_3956.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ba8CuBrN4_1920.yaml_relaxed.cif,-0.0021697693,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba8CuBrN4_1920.yaml_relaxed.cif,-0.75032556,llama2_70B_1.0_1.0_Ba8CuBrN4_1920.yaml,2.2142857142857144,1.4725377234348787
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3Cd2_4789.yaml_relaxed.cif,-5.7082623e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3Cd2_4789.yaml_relaxed.cif,-0.06612436,llama2_70B_1.0_0.7_Zr3Cd2_4789.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Hg2(Ge2Au)3_1713.yaml_relaxed.cif,0.0015348233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Hg2(Ge2Au)3_1713.yaml_relaxed.cif,0.016795978,llama2_70B_1.0_1.0_Hg2(Ge2Au)3_1713.yaml,4.181818181818182,1.192261549873091
LLaMA2-70B,llama2_70B_1.0_1.0_K2BrF_2494.yaml_relaxed.cif,0.9988246,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2BrF_2494.yaml_relaxed.cif,-2.4324784,llama2_70B_1.0_1.0_K2BrF_2494.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_Cd3In_2229.yaml_relaxed.cif,-0.0034882128,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cd3In_2229.yaml_relaxed.cif,-0.006968051,llama2_70B_1.0_1.0_Cd3In_2229.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2CuHg_4475.yaml_relaxed.cif,-0.00048144907,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2CuHg_4475.yaml_relaxed.cif,-0.15693128,llama2_70B_1.0_0.7_Zr2CuHg_4475.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CuPb4_1483.yaml_relaxed.cif,-0.0011572838,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CuPb4_1483.yaml_relaxed.cif,0.079902574,llama2_70B_1.0_1.0_CuPb4_1483.yaml,3.2,2.4000000000000004
LLaMA2-70B,llama2_70B_1.0_1.0_K2Rh3_1615.yaml_relaxed.cif,-0.0017144345,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2Rh3_1615.yaml_relaxed.cif,0.1520251,llama2_70B_1.0_1.0_K2Rh3_1615.yaml,4.7,1.0049875621120892
LLaMA2-70B,llama2_70B_1.0_1.0_HoU_1880.yaml_relaxed.cif,-0.0009869821,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HoU_1880.yaml_relaxed.cif,0.18864906,llama2_70B_1.0_1.0_HoU_1880.yaml,4.4375,1.8360538526960477
LLaMA2-70B,llama2_70B_1.0_1.0_BaLaDyS2_1785.yaml_relaxed.cif,-0.00090253353,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaLaDyS2_1785.yaml_relaxed.cif,-1.9042494,llama2_70B_1.0_1.0_BaLaDyS2_1785.yaml,2.4,1.7435595774162695
LLaMA2-70B,llama2_70B_1.0_0.7_ZrAl2_4270.yaml_relaxed.cif,0.0018691719,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZrAl2_4270.yaml_relaxed.cif,-0.5353615,llama2_70B_1.0_0.7_ZrAl2_4270.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_1.0_1.0_Fe2SO4_1317.yaml_relaxed.cif,0.9977739,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Fe2SO4_1317.yaml_relaxed.cif,-1.6381377,llama2_70B_1.0_1.0_Fe2SO4_1317.yaml,2.2857142857142856,1.1605769149479943
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LLaMA2-70B,llama2_70B_1.0_1.0_GaSn_1652.yaml_relaxed.cif,0.0014937781,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GaSn_1652.yaml_relaxed.cif,0.004137814,llama2_70B_1.0_1.0_GaSn_1652.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Cu20C3N_1783.yaml_relaxed.cif,-0.00035126507,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cu20C3N_1783.yaml_relaxed.cif,0.37820294,llama2_70B_1.0_1.0_Cu20C3N_1783.yaml,3.3333333333333335,2.9249881291307074
LLaMA2-70B,llama2_70B_1.0_1.0_CeO3_1357.yaml_relaxed.cif,0.0055808574,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CeO3_1357.yaml_relaxed.cif,-2.7170057,llama2_70B_1.0_1.0_CeO3_1357.yaml,2.875,1.7633419974582356
LLaMA2-70B,llama2_70B_1.0_0.7_ZnSnPd2_4927.yaml_relaxed.cif,-5.5991113e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZnSnPd2_4927.yaml_relaxed.cif,-0.53892934,llama2_70B_1.0_0.7_ZnSnPd2_4927.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Li2ScN2_1260.yaml_relaxed.cif,1.0015191,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li2ScN2_1260.yaml_relaxed.cif,-1.0856025,llama2_70B_1.0_1.0_Li2ScN2_1260.yaml,2.85,1.5256146302392357
LLaMA2-70B,llama2_70B_1.0_1.0_CdPdBr2_2195.yaml_relaxed.cif,-0.00072621927,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdPdBr2_2195.yaml_relaxed.cif,-0.19510248,llama2_70B_1.0_1.0_CdPdBr2_2195.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_LaPd_2147.yaml_relaxed.cif,-0.00087938085,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaPd_2147.yaml_relaxed.cif,-0.8171053,llama2_70B_1.0_1.0_LaPd_2147.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2GaNi_4690.yaml_relaxed.cif,0.00053371117,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2GaNi_4690.yaml_relaxed.cif,-0.42005897,llama2_70B_1.0_0.7_Zr2GaNi_4690.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ca4VCo9O14_1852.yaml_relaxed.cif,0.99794865,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ca4VCo9O14_1852.yaml_relaxed.cif,-1.7672638,llama2_70B_1.0_1.0_Ca4VCo9O14_1852.yaml,3.75,1.1220198623146433
LLaMA2-70B,llama2_70B_1.0_1.0_Dy3NbGa20_1480.yaml_relaxed.cif,-0.00030754134,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Dy3NbGa20_1480.yaml_relaxed.cif,-0.37107456,llama2_70B_1.0_1.0_Dy3NbGa20_1480.yaml,5.5,2.9154759474226504
LLaMA2-70B,llama2_70B_1.0_1.0_La4Ni_1734.yaml_relaxed.cif,-0.0012757182,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_La4Ni_1734.yaml_relaxed.cif,-0.10198106,llama2_70B_1.0_1.0_La4Ni_1734.yaml,2.95,1.8296174463531985
LLaMA2-70B,llama2_70B_1.0_0.7_Zr5C3_3801.yaml_relaxed.cif,-0.00027571246,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr5C3_3801.yaml_relaxed.cif,-0.58843315,llama2_70B_1.0_0.7_Zr5C3_3801.yaml,2.4375,1.2231491119238078
LLaMA2-70B,llama2_70B_1.0_1.0_K3BBr6_1302.yaml_relaxed.cif,0.99692047,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K3BBr6_1302.yaml_relaxed.cif,-1.4679791,llama2_70B_1.0_1.0_K3BBr6_1302.yaml,2.4,1.2806248474865698
LLaMA2-70B,llama2_70B_1.0_1.0_GdMn2_1650.yaml_relaxed.cif,-0.002575457,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdMn2_1650.yaml_relaxed.cif,0.13190794,llama2_70B_1.0_1.0_GdMn2_1650.yaml,4.333333333333333,2.211083193570267
LLaMA2-70B,llama2_70B_1.0_1.0_Cu2Pt_1683.yaml_relaxed.cif,-0.002467975,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cu2Pt_1683.yaml_relaxed.cif,-0.10817613,llama2_70B_1.0_1.0_Cu2Pt_1683.yaml,8.666666666666666,1.4529663145135578
LLaMA2-70B,llama2_70B_1.0_1.0_Li3(PtO3)2_1490.yaml_relaxed.cif,0.9968219,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li3(PtO3)2_1490.yaml_relaxed.cif,-1.1854314,llama2_70B_1.0_1.0_Li3(PtO3)2_1490.yaml,2.4545454545454546,1.1570838237598051
LLaMA2-70B,llama2_70B_1.0_1.0_CsZn_1663.yaml_relaxed.cif,-0.0016723722,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsZn_1663.yaml_relaxed.cif,0.34119323,llama2_70B_1.0_1.0_CsZn_1663.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ho3Te4_1344.yaml_relaxed.cif,1.0009323,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ho3Te4_1344.yaml_relaxed.cif,-1.4858819,llama2_70B_1.0_1.0_Ho3Te4_1344.yaml,5.357142857142857,1.1088696211614302
LLaMA2-70B,llama2_70B_1.0_1.0_Cs5(SeO3)2_1410.yaml_relaxed.cif,0.99916697,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs5(SeO3)2_1410.yaml_relaxed.cif,-1.1885965,llama2_70B_1.0_1.0_Cs5(SeO3)2_1410.yaml,2.6153846153846154,2.058321255424562
LLaMA2-70B,llama2_70B_1.0_1.0_HgSb_1997.yaml_relaxed.cif,-0.0005775802,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HgSb_1997.yaml_relaxed.cif,0.006482899,llama2_70B_1.0_1.0_HgSb_1997.yaml,6.0,2.0
LLaMA2-70B,llama2_70B_1.0_1.0_K2LiF8_2034.yaml_relaxed.cif,0.99748135,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2LiF8_2034.yaml_relaxed.cif,-1.9535714,llama2_70B_1.0_1.0_K2LiF8_2034.yaml,2.8181818181818183,2.0144108914691214
LLaMA2-70B,llama2_70B_1.0_1.0_Li2AlSb3O8_1687.yaml_relaxed.cif,1.0001976,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li2AlSb3O8_1687.yaml_relaxed.cif,-1.8925911,llama2_70B_1.0_1.0_Li2AlSb3O8_1687.yaml,2.357142857142857,1.0424656799518874
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LLaMA2-70B,llama2_70B_1.0_1.0_LiV6P7_1507.yaml_relaxed.cif,-6.939843e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiV6P7_1507.yaml_relaxed.cif,-0.7043731,llama2_70B_1.0_1.0_LiV6P7_1507.yaml,5.357142857142857,1.469068842943081
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LLaMA2-70B,llama2_70B_1.0_1.0_La2SiSn_1569.yaml_relaxed.cif,-0.00016672537,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_La2SiSn_1569.yaml_relaxed.cif,-0.6882677,llama2_70B_1.0_1.0_La2SiSn_1569.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_La2Sn_1901.yaml_relaxed.cif,-0.0005390607,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_La2Sn_1901.yaml_relaxed.cif,-0.63282263,llama2_70B_1.0_1.0_La2Sn_1901.yaml,8.0,4.242640687119285
LLaMA2-70B,llama2_70B_1.0_1.0_ClNe_2497.yaml_relaxed.cif,0.00048892945,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_ClNe_2497.yaml_relaxed.cif,-1.209816,llama2_70B_1.0_1.0_ClNe_2497.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_GdMgSn2_2253.yaml_relaxed.cif,-0.00073570386,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdMgSn2_2253.yaml_relaxed.cif,-0.5278513,llama2_70B_1.0_1.0_GdMgSn2_2253.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_1.0_1.0_K3Cd10Sn_1548.yaml_relaxed.cif,-0.00051674247,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K3Cd10Sn_1548.yaml_relaxed.cif,-0.11953768,llama2_70B_1.0_1.0_K3Cd10Sn_1548.yaml,6.357142857142857,2.94247570343514
LLaMA2-70B,llama2_70B_1.0_1.0_CsW4O9_1647.yaml_relaxed.cif,0.998629,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsW4O9_1647.yaml_relaxed.cif,-1.8710326,llama2_70B_1.0_1.0_CsW4O9_1647.yaml,2.5714285714285716,1.4249955245185715
LLaMA2-70B,llama2_70B_1.0_1.0_BaAlO2_1530.yaml_relaxed.cif,0.99963737,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaAlO2_1530.yaml_relaxed.cif,-2.9304361,llama2_70B_1.0_1.0_BaAlO2_1530.yaml,2.5,1.5811388300841898
LLaMA2-70B,llama2_70B_1.0_1.0_InCo_2429.yaml_relaxed.cif,-0.000117465854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_InCo_2429.yaml_relaxed.cif,0.13333687,llama2_70B_1.0_1.0_InCo_2429.yaml,4.0,1.8027756377319946
LLaMA2-70B,llama2_70B_1.0_1.0_KTiO4_1975.yaml_relaxed.cif,1.0001762,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KTiO4_1975.yaml_relaxed.cif,-2.1382582,llama2_70B_1.0_1.0_KTiO4_1975.yaml,2.2083333333333335,1.7315495629316793
LLaMA2-70B,llama2_70B_1.0_1.0_KRh18_2341.yaml_relaxed.cif,-0.0029629879,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KRh18_2341.yaml_relaxed.cif,0.11888254,llama2_70B_1.0_1.0_KRh18_2341.yaml,9.842105263157896,2.253959274248827
LLaMA2-70B,llama2_70B_1.0_1.0_EuB2Ru_2078.yaml_relaxed.cif,-0.0012630522,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuB2Ru_2078.yaml_relaxed.cif,-0.3939209,llama2_70B_1.0_1.0_EuB2Ru_2078.yaml,2.8125,1.4670868242881878
LLaMA2-70B,llama2_70B_1.0_1.0_EuNi_1906.yaml_relaxed.cif,-0.0021470636,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuNi_1906.yaml_relaxed.cif,-0.2258997,llama2_70B_1.0_1.0_EuNi_1906.yaml,3.25,1.3616778865306827
LLaMA2-70B,llama2_70B_1.0_1.0_AlCrO4_2295.yaml_relaxed.cif,0.99865365,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_AlCrO4_2295.yaml_relaxed.cif,-2.1957164,llama2_70B_1.0_1.0_AlCrO4_2295.yaml,3.25,1.299038105676658
LLaMA2-70B,llama2_70B_1.0_1.0_La3GaN4_2058.yaml_relaxed.cif,0.9984933,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_La3GaN4_2058.yaml_relaxed.cif,-1.3407979,llama2_70B_1.0_1.0_La3GaN4_2058.yaml,2.25,0.9682458365518543
LLaMA2-70B,llama2_70B_1.0_0.7_Zr(CdS)2_4226.yaml_relaxed.cif,0.0017047375,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr(CdS)2_4226.yaml_relaxed.cif,-1.1358157,llama2_70B_1.0_0.7_Zr(CdS)2_4226.yaml,2.4,1.4966629547095764
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LLaMA2-70B,llama2_70B_1.0_1.0_He6MnP_2420.yaml_relaxed.cif,1.0022545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_He6MnP_2420.yaml_relaxed.cif,-0.11591415,llama2_70B_1.0_1.0_He6MnP_2420.yaml,4.625,1.4523687548277813
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LLaMA2-70B,llama2_70B_1.0_1.0_DyHgAu2_1598.yaml_relaxed.cif,-0.00068295,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyHgAu2_1598.yaml_relaxed.cif,-0.6024414,llama2_70B_1.0_1.0_DyHgAu2_1598.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_HoCrB2_2186.yaml_relaxed.cif,-0.00024592504,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HoCrB2_2186.yaml_relaxed.cif,0.039854273,llama2_70B_1.0_1.0_HoCrB2_2186.yaml,6.0,2.0
LLaMA2-70B,llama2_70B_1.0_1.0_K3NbF6_2384.yaml_relaxed.cif,0.00038719177,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K3NbF6_2384.yaml_relaxed.cif,-3.1112947,llama2_70B_1.0_1.0_K3NbF6_2384.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_1.0_EuCu3_2378.yaml_relaxed.cif,-0.0015919842,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuCu3_2378.yaml_relaxed.cif,0.03124094,llama2_70B_1.0_1.0_EuCu3_2378.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ba3CuF6_1514.yaml_relaxed.cif,1.0010645,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba3CuF6_1514.yaml_relaxed.cif,-3.4835172,llama2_70B_1.0_1.0_Ba3CuF6_1514.yaml,3.8,1.8330302779823362
LLaMA2-70B,llama2_70B_1.0_1.0_CdPdCl2_1382.yaml_relaxed.cif,0.00078834593,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdPdCl2_1382.yaml_relaxed.cif,-0.6033139,llama2_70B_1.0_1.0_CdPdCl2_1382.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Mg2CoSn8_1501.yaml_relaxed.cif,-0.00027320534,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Mg2CoSn8_1501.yaml_relaxed.cif,-0.09041729,llama2_70B_1.0_1.0_Mg2CoSn8_1501.yaml,3.090909090909091,2.5028908905338554
LLaMA2-70B,llama2_70B_1.0_1.0_HfIr3C_1299.yaml_relaxed.cif,8.851662e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HfIr3C_1299.yaml_relaxed.cif,-0.4337881,llama2_70B_1.0_1.0_HfIr3C_1299.yaml,2.8,2.638181191654584
LLaMA2-70B,llama2_70B_1.0_1.0_Dy3Mn_1712.yaml_relaxed.cif,-0.0021999814,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Dy3Mn_1712.yaml_relaxed.cif,0.3352427,llama2_70B_1.0_1.0_Dy3Mn_1712.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CaTiO4_1259.yaml_relaxed.cif,0.99867904,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CaTiO4_1259.yaml_relaxed.cif,-2.7181203,llama2_70B_1.0_1.0_CaTiO4_1259.yaml,2.5,1.5545631755148024
LLaMA2-70B,llama2_70B_1.0_1.0_HfN2_2164.yaml_relaxed.cif,0.0019439347,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HfN2_2164.yaml_relaxed.cif,-0.9969909,llama2_70B_1.0_1.0_HfN2_2164.yaml,4.666666666666667,0.4714045207910317
LLaMA2-70B,llama2_70B_1.0_1.0_Hf2Cu3_2370.yaml_relaxed.cif,-0.00017596409,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Hf2Cu3_2370.yaml_relaxed.cif,-0.19872291,llama2_70B_1.0_1.0_Hf2Cu3_2370.yaml,5.6,1.6248076809271923
LLaMA2-70B,llama2_70B_1.0_1.0_IrAu2_1438.yaml_relaxed.cif,0.0012616515,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_IrAu2_1438.yaml_relaxed.cif,0.14172569,llama2_70B_1.0_1.0_IrAu2_1438.yaml,10.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CsPd17_2403.yaml_relaxed.cif,-0.00030143186,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsPd17_2403.yaml_relaxed.cif,0.018585995,llama2_70B_1.0_1.0_CsPd17_2403.yaml,8.38888888888889,1.1613636089092707
LLaMA2-70B,llama2_70B_1.0_1.0_CdI_1627.yaml_relaxed.cif,0.9974015,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdI_1627.yaml_relaxed.cif,-0.49563313,llama2_70B_1.0_1.0_CdI_1627.yaml,2.0,1.0
LLaMA2-70B,llama2_70B_1.0_1.0_HoAgAu3_2424.yaml_relaxed.cif,-0.00048002973,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HoAgAu3_2424.yaml_relaxed.cif,-0.57337856,llama2_70B_1.0_1.0_HoAgAu3_2424.yaml,9.6,1.4966629547095764
LLaMA2-70B,llama2_70B_1.0_1.0_KLi(AuF3)2_2076.yaml_relaxed.cif,-0.0009873435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KLi(AuF3)2_2076.yaml_relaxed.cif,-1.8449746,llama2_70B_1.0_1.0_KLi(AuF3)2_2076.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_CoSN_1298.yaml_relaxed.cif,0.001956623,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CoSN_1298.yaml_relaxed.cif,-0.12858416,llama2_70B_1.0_1.0_CoSN_1298.yaml,2.0,0.816496580927726
LLaMA2-70B,llama2_70B_1.0_1.0_EuDy3_1285.yaml_relaxed.cif,-0.00036625564,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuDy3_1285.yaml_relaxed.cif,0.06180097,llama2_70B_1.0_1.0_EuDy3_1285.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CdGe2RhO8_2371.yaml_relaxed.cif,1.0084928,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdGe2RhO8_2371.yaml_relaxed.cif,-1.4563543,llama2_70B_1.0_1.0_CdGe2RhO8_2371.yaml,2.0,1.224744871391589
LLaMA2-70B,llama2_70B_1.0_1.0_Gd3Tc_1251.yaml_relaxed.cif,-0.00053142756,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd3Tc_1251.yaml_relaxed.cif,0.2720559,llama2_70B_1.0_1.0_Gd3Tc_1251.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_KEuO3_2007.yaml_relaxed.cif,-0.0023418702,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KEuO3_2007.yaml_relaxed.cif,-2.1364539,llama2_70B_1.0_1.0_KEuO3_2007.yaml,2.7,1.1874342087037917
LLaMA2-70B,llama2_70B_1.0_0.7_ZnPO2_4051.yaml_relaxed.cif,0.9992602,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZnPO2_4051.yaml_relaxed.cif,-1.4604548,llama2_70B_1.0_0.7_ZnPO2_4051.yaml,1.75,0.82915619758885
LLaMA2-70B,llama2_70B_1.0_1.0_CeMg4_1409.yaml_relaxed.cif,-0.00025751442,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CeMg4_1409.yaml_relaxed.cif,-0.0077435523,llama2_70B_1.0_1.0_CeMg4_1409.yaml,6.066666666666666,2.9089898972361903
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LLaMA2-70B,llama2_70B_1.0_1.0_LaAl2O4_2465.yaml_relaxed.cif,1.001598,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaAl2O4_2465.yaml_relaxed.cif,-3.5425186,llama2_70B_1.0_1.0_LaAl2O4_2465.yaml,2.5,1.0522085616183026
LLaMA2-70B,llama2_70B_1.0_1.0_Au3Se_1250.yaml_relaxed.cif,-0.0012642257,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Au3Se_1250.yaml_relaxed.cif,0.29494554,llama2_70B_1.0_1.0_Au3Se_1250.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_EuMgCd4_1656.yaml_relaxed.cif,-0.0023433045,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuMgCd4_1656.yaml_relaxed.cif,-0.23582807,llama2_70B_1.0_1.0_EuMgCd4_1656.yaml,6.916666666666667,2.253084305765962
LLaMA2-70B,llama2_70B_1.0_1.0_Ba(PtO2)2_2132.yaml_relaxed.cif,0.105377465,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba(PtO2)2_2132.yaml_relaxed.cif,-1.3837258,llama2_70B_1.0_1.0_Ba(PtO2)2_2132.yaml,2.642857142857143,1.9496205805651685
LLaMA2-70B,llama2_70B_1.0_1.0_KSr(HIr)10_2259.yaml_relaxed.cif,-0.0005202964,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KSr(HIr)10_2259.yaml_relaxed.cif,-0.188321,llama2_70B_1.0_1.0_KSr(HIr)10_2259.yaml,2.0454545454545454,1.4609235163625633
LLaMA2-70B,llama2_70B_1.0_1.0_Cd2AsN_1895.yaml_relaxed.cif,0.0010304488,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cd2AsN_1895.yaml_relaxed.cif,0.23063958,llama2_70B_1.0_1.0_Cd2AsN_1895.yaml,4.5,1.5
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LLaMA2-70B,llama2_70B_1.0_1.0_Eu(C3N)3_1800.yaml_relaxed.cif,0.0004813783,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Eu(C3N)3_1800.yaml_relaxed.cif,0.21430388,llama2_70B_1.0_1.0_Eu(C3N)3_1800.yaml,2.3846153846153846,0.8355984993230935
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LLaMA2-70B,llama2_70B_1.0_1.0_Mg4InGa_1778.yaml_relaxed.cif,-0.00023134425,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Mg4InGa_1778.yaml_relaxed.cif,-0.09041384,llama2_70B_1.0_1.0_Mg4InGa_1778.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_K2CdO4_1399.yaml_relaxed.cif,1.0234538,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2CdO4_1399.yaml_relaxed.cif,-1.2174586,llama2_70B_1.0_1.0_K2CdO4_1399.yaml,1.6428571428571428,0.8112726208286106
LLaMA2-70B,llama2_70B_1.0_1.0_Ca2Fe4O9_1833.yaml_relaxed.cif,0.9987738,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ca2Fe4O9_1833.yaml_relaxed.cif,-1.7478993,llama2_70B_1.0_1.0_Ca2Fe4O9_1833.yaml,2.8666666666666667,1.4544949486180954
LLaMA2-70B,llama2_70B_1.0_1.0_LiI2_1625.yaml_relaxed.cif,0.9989592,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiI2_1625.yaml_relaxed.cif,-0.9418882,llama2_70B_1.0_1.0_LiI2_1625.yaml,3.0,1.0
LLaMA2-70B,llama2_70B_1.0_1.0_CsO4_2022.yaml_relaxed.cif,0.99747956,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsO4_2022.yaml_relaxed.cif,-0.7020829,llama2_70B_1.0_1.0_CsO4_2022.yaml,2.5,2.539685019840059
LLaMA2-70B,llama2_70B_1.0_1.0_Er2(Bi2Pd3)5_1754.yaml_relaxed.cif,-0.0014267601,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Er2(Bi2Pd3)5_1754.yaml_relaxed.cif,-0.4439873,llama2_70B_1.0_1.0_Er2(Bi2Pd3)5_1754.yaml,6.555555555555555,1.3966450099973926
LLaMA2-70B,llama2_70B_1.0_1.0_Co6Si7_1702.yaml_relaxed.cif,0.00019190833,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Co6Si7_1702.yaml_relaxed.cif,-0.4394377,llama2_70B_1.0_1.0_Co6Si7_1702.yaml,5.3076923076923075,1.2015768732164083
LLaMA2-70B,llama2_70B_1.0_1.0_Ce5Pt3_1831.yaml_relaxed.cif,-0.00056960806,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ce5Pt3_1831.yaml_relaxed.cif,-0.8074399,llama2_70B_1.0_1.0_Ce5Pt3_1831.yaml,4.625,1.3169567191065923
LLaMA2-70B,llama2_70B_1.0_1.0_BaGdAu15_2054.yaml_relaxed.cif,0.0010634549,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaGdAu15_2054.yaml_relaxed.cif,-0.31295207,llama2_70B_1.0_1.0_BaGdAu15_2054.yaml,7.294117647058823,1.807328411263202
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LLaMA2-70B,llama2_70B_1.0_1.0_Ca(Co2O5)2_1730.yaml_relaxed.cif,0.9978272,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ca(Co2O5)2_1730.yaml_relaxed.cif,-1.184081,llama2_70B_1.0_1.0_Ca(Co2O5)2_1730.yaml,2.7333333333333334,1.5691469727919756
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LLaMA2-70B,llama2_70B_1.0_1.0_FeClF4_1828.yaml_relaxed.cif,1.0000688,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_FeClF4_1828.yaml_relaxed.cif,-1.9601965,llama2_70B_1.0_1.0_FeClF4_1828.yaml,2.25,1.5343293866268306
LLaMA2-70B,llama2_70B_1.0_1.0_Cs2EuI6_1412.yaml_relaxed.cif,0.99563134,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs2EuI6_1412.yaml_relaxed.cif,-1.4414673,llama2_70B_1.0_1.0_Cs2EuI6_1412.yaml,4.0,4.546060565661952
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LLaMA2-70B,llama2_70B_1.0_1.0_LaBiPt2_1758.yaml_relaxed.cif,-0.0015247241,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaBiPt2_1758.yaml_relaxed.cif,-0.80411506,llama2_70B_1.0_1.0_LaBiPt2_1758.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_GdDy4_1292.yaml_relaxed.cif,-0.00065250695,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdDy4_1292.yaml_relaxed.cif,0.03956315,llama2_70B_1.0_1.0_GdDy4_1292.yaml,8.8,3.1400636936215163
LLaMA2-70B,llama2_70B_1.0_1.0_K2InO_1449.yaml_relaxed.cif,0.0042964406,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2InO_1449.yaml_relaxed.cif,-0.9936315,llama2_70B_1.0_1.0_K2InO_1449.yaml,1.4375,0.7043392293490403
LLaMA2-70B,llama2_70B_1.0_1.0_K3GaF8_1971.yaml_relaxed.cif,1.0006021,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K3GaF8_1971.yaml_relaxed.cif,-2.6985798,llama2_70B_1.0_1.0_K3GaF8_1971.yaml,2.7083333333333335,2.2449789655040324
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LLaMA2-70B,llama2_70B_1.0_1.0_Gd(VGe2)3_2301.yaml_relaxed.cif,-0.0012963377,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd(VGe2)3_2301.yaml_relaxed.cif,0.07664703,llama2_70B_1.0_1.0_Gd(VGe2)3_2301.yaml,4.2,1.6
LLaMA2-70B,llama2_70B_1.0_1.0_CdGa3_1541.yaml_relaxed.cif,-0.0009469241,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdGa3_1541.yaml_relaxed.cif,0.024484187,llama2_70B_1.0_1.0_CdGa3_1541.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_DyCuIrO6_1276.yaml_relaxed.cif,-0.0013872683,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyCuIrO6_1276.yaml_relaxed.cif,-1.8265755,llama2_70B_1.0_1.0_DyCuIrO6_1276.yaml,2.888888888888889,1.852592444503674
LLaMA2-70B,llama2_70B_1.0_1.0_KLiPtS_2174.yaml_relaxed.cif,0.0019896887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KLiPtS_2174.yaml_relaxed.cif,-0.94377065,llama2_70B_1.0_1.0_KLiPtS_2174.yaml,5.0,1.7320508075688772
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LLaMA2-70B,llama2_70B_1.0_1.0_Ho4Ga7Ru4_1967.yaml_relaxed.cif,-0.001531668,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ho4Ga7Ru4_1967.yaml_relaxed.cif,-0.55739105,llama2_70B_1.0_1.0_Ho4Ga7Ru4_1967.yaml,4.8,2.286190426597633
LLaMA2-70B,llama2_70B_1.0_1.0_Ga(CuSb2)2_1979.yaml_relaxed.cif,0.0016288534,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ga(CuSb2)2_1979.yaml_relaxed.cif,-0.07162126,llama2_70B_1.0_1.0_Ga(CuSb2)2_1979.yaml,4.142857142857143,1.8070158058105026
LLaMA2-70B,llama2_70B_1.0_1.0_Gd2CO6_1933.yaml_relaxed.cif,0.9989817,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd2CO6_1933.yaml_relaxed.cif,-2.7291718,llama2_70B_1.0_1.0_Gd2CO6_1933.yaml,2.5555555555555554,2.165954298846436
LLaMA2-70B,llama2_70B_1.0_1.0_Cd2O3_2366.yaml_relaxed.cif,0.99668646,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cd2O3_2366.yaml_relaxed.cif,-0.9828415,llama2_70B_1.0_1.0_Cd2O3_2366.yaml,2.9,1.57797338380595
LLaMA2-70B,llama2_70B_1.0_1.0_BeGa2Pt_1843.yaml_relaxed.cif,-0.00023614988,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BeGa2Pt_1843.yaml_relaxed.cif,-0.31338516,llama2_70B_1.0_1.0_BeGa2Pt_1843.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2CuSe2_4502.yaml_relaxed.cif,0.0006100759,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2CuSe2_4502.yaml_relaxed.cif,-1.1422335,llama2_70B_1.0_0.7_Zr2CuSe2_4502.yaml,4.4,1.854723699099141
LLaMA2-70B,llama2_70B_1.0_1.0_CdF3_1537.yaml_relaxed.cif,0.9980892,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdF3_1537.yaml_relaxed.cif,-1.9492505,llama2_70B_1.0_1.0_CdF3_1537.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_Li3(Ni2O3)4_1294.yaml_relaxed.cif,-0.0008634031,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li3(Ni2O3)4_1294.yaml_relaxed.cif,-0.94759905,llama2_70B_1.0_1.0_Li3(Ni2O3)4_1294.yaml,3.782608695652174,1.4128762442845149
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3MnO6_4320.yaml_relaxed.cif,0.99896586,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3MnO6_4320.yaml_relaxed.cif,-3.207544,llama2_70B_1.0_0.7_Zr3MnO6_4320.yaml,3.8,1.077032961426901
LLaMA2-70B,llama2_70B_1.0_1.0_Be4Pt4O11_2014.yaml_relaxed.cif,0.0022311285,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Be4Pt4O11_2014.yaml_relaxed.cif,-1.2224281,llama2_70B_1.0_1.0_Be4Pt4O11_2014.yaml,1.894736842105263,0.911605688194146
LLaMA2-70B,llama2_70B_1.0_1.0_HoTiW2_2486.yaml_relaxed.cif,8.622557e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HoTiW2_2486.yaml_relaxed.cif,0.47678283,llama2_70B_1.0_1.0_HoTiW2_2486.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2CdNi_4915.yaml_relaxed.cif,-0.00059473887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2CdNi_4915.yaml_relaxed.cif,-0.10181762,llama2_70B_1.0_0.7_Zr2CdNi_4915.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_DyIn2_1398.yaml_relaxed.cif,-9.9398196e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyIn2_1398.yaml_relaxed.cif,-0.4366325,llama2_70B_1.0_1.0_DyIn2_1398.yaml,6.666666666666667,5.185449728701348
LLaMA2-70B,llama2_70B_1.0_1.0_ArNa2MnO4_1397.yaml_relaxed.cif,0.22431447,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_ArNa2MnO4_1397.yaml_relaxed.cif,-1.4264106,llama2_70B_1.0_1.0_ArNa2MnO4_1397.yaml,2.5,1.5811388300841898
LLaMA2-70B,llama2_70B_1.0_1.0_HoIn2Au_1565.yaml_relaxed.cif,9.87947e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HoIn2Au_1565.yaml_relaxed.cif,-0.48177418,llama2_70B_1.0_1.0_HoIn2Au_1565.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_HoCu3F4_1762.yaml_relaxed.cif,0.0724997,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HoCu3F4_1762.yaml_relaxed.cif,-2.4733114,llama2_70B_1.0_1.0_HoCu3F4_1762.yaml,3.875,1.964529205687714
LLaMA2-70B,llama2_70B_1.0_1.0_GdHoF8_1799.yaml_relaxed.cif,1.0013735,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdHoF8_1799.yaml_relaxed.cif,-3.572428,llama2_70B_1.0_1.0_GdHoF8_1799.yaml,2.4,1.3564659966250538
LLaMA2-70B,llama2_70B_1.0_1.0_Hf2Ni5Sn_1851.yaml_relaxed.cif,0.0002872385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Hf2Ni5Sn_1851.yaml_relaxed.cif,-0.41113096,llama2_70B_1.0_1.0_Hf2Ni5Sn_1851.yaml,8.25,0.9682458365518543
LLaMA2-70B,llama2_70B_1.0_1.0_Hg3Au_1428.yaml_relaxed.cif,-0.00018294528,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Hg3Au_1428.yaml_relaxed.cif,0.025237203,llama2_70B_1.0_1.0_Hg3Au_1428.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_K(CuO2)2_1867.yaml_relaxed.cif,0.019652432,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K(CuO2)2_1867.yaml_relaxed.cif,-1.0541787,llama2_70B_1.0_1.0_K(CuO2)2_1867.yaml,2.9285714285714284,1.222660197758835
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LLaMA2-70B,llama2_70B_1.0_1.0_Cs2VGaCl6_1606.yaml_relaxed.cif,0.0008557439,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs2VGaCl6_1606.yaml_relaxed.cif,-1.8215761,llama2_70B_1.0_1.0_Cs2VGaCl6_1606.yaml,4.2,4.354308211415448
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LLaMA2-70B,llama2_70B_1.0_1.0_Mg(CoSn)6_2337.yaml_relaxed.cif,0.00026386604,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Mg(CoSn)6_2337.yaml_relaxed.cif,0.03156838,llama2_70B_1.0_1.0_Mg(CoSn)6_2337.yaml,4.923076923076923,2.3025583918608867
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LLaMA2-70B,llama2_70B_1.0_1.0_Ho2UO7_1435.yaml_relaxed.cif,0.9991009,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ho2UO7_1435.yaml_relaxed.cif,-3.351532,llama2_70B_1.0_1.0_Ho2UO7_1435.yaml,2.95,2.108909670896314
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LLaMA2-70B,llama2_70B_1.0_0.7_ZnSe_4821.yaml_relaxed.cif,0.0016628392,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZnSe_4821.yaml_relaxed.cif,-0.41128445,llama2_70B_1.0_0.7_ZnSe_4821.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Gd3MoS6_2121.yaml_relaxed.cif,1.0005231,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd3MoS6_2121.yaml_relaxed.cif,-2.0634494,llama2_70B_1.0_1.0_Gd3MoS6_2121.yaml,3.6,2.1071307505705477
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LLaMA2-70B,llama2_70B_1.0_1.0_ICl2O_1583.yaml_relaxed.cif,0.006748654,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_ICl2O_1583.yaml_relaxed.cif,-0.25835752,llama2_70B_1.0_1.0_ICl2O_1583.yaml,1.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CoSe_2074.yaml_relaxed.cif,0.0005384274,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CoSe_2074.yaml_relaxed.cif,-0.0025806427,llama2_70B_1.0_1.0_CoSe_2074.yaml,4.0,1.8708286933869707
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LLaMA2-70B,llama2_70B_1.0_1.0_Ce3Bi_1347.yaml_relaxed.cif,-0.0009990633,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ce3Bi_1347.yaml_relaxed.cif,-0.3735363,llama2_70B_1.0_1.0_Ce3Bi_1347.yaml,4.0,3.4641016151377544
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LLaMA2-70B,llama2_70B_1.0_1.0_H6AuSN2_1898.yaml_relaxed.cif,0.99882925,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_H6AuSN2_1898.yaml_relaxed.cif,-0.39194524,llama2_70B_1.0_1.0_H6AuSN2_1898.yaml,1.35,0.6538348415311009
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LLaMA2-70B,llama2_70B_1.0_1.0_CsCl3_2438.yaml_relaxed.cif,0.026441477,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsCl3_2438.yaml_relaxed.cif,-0.6895155,llama2_70B_1.0_1.0_CsCl3_2438.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Dy(NiSn)3_1861.yaml_relaxed.cif,0.00032237545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Dy(NiSn)3_1861.yaml_relaxed.cif,-0.46801075,llama2_70B_1.0_1.0_Dy(NiSn)3_1861.yaml,6.0,1.6903085094570331
LLaMA2-70B,llama2_70B_1.0_1.0_EuMn19_1348.yaml_relaxed.cif,-0.0025574602,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuMn19_1348.yaml_relaxed.cif,0.08538985,llama2_70B_1.0_1.0_EuMn19_1348.yaml,8.7,2.8478061731796283
LLaMA2-70B,llama2_70B_1.0_1.0_LaPrO6_2436.yaml_relaxed.cif,0.65621936,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaPrO6_2436.yaml_relaxed.cif,-2.4100792,llama2_70B_1.0_1.0_LaPrO6_2436.yaml,2.5625,2.14967294023998
LLaMA2-70B,llama2_70B_1.0_1.0_Eu2CuBi2_1605.yaml_relaxed.cif,-0.0006639026,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Eu2CuBi2_1605.yaml_relaxed.cif,-0.67703927,llama2_70B_1.0_1.0_Eu2CuBi2_1605.yaml,2.9,1.374772708486752
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LLaMA2-70B,llama2_70B_1.0_1.0_CeTlH6_1819.yaml_relaxed.cif,-0.00092650205,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CeTlH6_1819.yaml_relaxed.cif,-0.33506757,llama2_70B_1.0_1.0_CeTlH6_1819.yaml,3.8125,2.650913757556062
LLaMA2-70B,llama2_70B_1.0_1.0_CeSe3_2166.yaml_relaxed.cif,0.99753547,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CeSe3_2166.yaml_relaxed.cif,-1.4087133,llama2_70B_1.0_1.0_CeSe3_2166.yaml,2.9375,2.3310070248714396
LLaMA2-70B,llama2_70B_1.0_1.0_Gd3NiN_1630.yaml_relaxed.cif,-0.001631435,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd3NiN_1630.yaml_relaxed.cif,-0.81466544,llama2_70B_1.0_1.0_Gd3NiN_1630.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_CdCu_1628.yaml_relaxed.cif,-0.0031144693,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdCu_1628.yaml_relaxed.cif,0.06986879,llama2_70B_1.0_1.0_CdCu_1628.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Er3In8_2484.yaml_relaxed.cif,0.00016639382,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Er3In8_2484.yaml_relaxed.cif,-0.3812191,llama2_70B_1.0_1.0_Er3In8_2484.yaml,9.090909090909092,1.378704626191191
LLaMA2-70B,llama2_70B_1.0_1.0_BaPd4_2372.yaml_relaxed.cif,-0.0003703907,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaPd4_2372.yaml_relaxed.cif,-0.36958,llama2_70B_1.0_1.0_BaPd4_2372.yaml,6.8,4.621688003316537
LLaMA2-70B,llama2_70B_1.0_1.0_Cu3Sb2_1994.yaml_relaxed.cif,-0.00048485398,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cu3Sb2_1994.yaml_relaxed.cif,-0.0237796,llama2_70B_1.0_1.0_Cu3Sb2_1994.yaml,7.6,1.4966629547095764
LLaMA2-70B,llama2_70B_1.0_1.0_Ge8P4Au3_1709.yaml_relaxed.cif,1.0007915,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ge8P4Au3_1709.yaml_relaxed.cif,0.008053899,llama2_70B_1.0_1.0_Ge8P4Au3_1709.yaml,3.8666666666666667,0.49888765156985887
LLaMA2-70B,llama2_70B_1.0_1.0_BiSO2_1578.yaml_relaxed.cif,0.9988477,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BiSO2_1578.yaml_relaxed.cif,-1.3283539,llama2_70B_1.0_1.0_BiSO2_1578.yaml,1.5,0.5
LLaMA2-70B,llama2_70B_1.0_1.0_Mg2Ag9_1322.yaml_relaxed.cif,-0.00039820373,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Mg2Ag9_1322.yaml_relaxed.cif,-0.08556841,llama2_70B_1.0_1.0_Mg2Ag9_1322.yaml,11.454545454545455,0.7820295697311479
LLaMA2-70B,llama2_70B_1.0_1.0_Li3Sb2F16_2364.yaml_relaxed.cif,1.0014652,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li3Sb2F16_2364.yaml_relaxed.cif,-2.5930715,llama2_70B_1.0_1.0_Li3Sb2F16_2364.yaml,2.380952380952381,1.4952684255340558
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LLaMA2-70B,llama2_70B_1.0_1.0_Cs(NdS2)2_2355.yaml_relaxed.cif,0.99956155,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs(NdS2)2_2355.yaml_relaxed.cif,-2.0224874,llama2_70B_1.0_1.0_Cs(NdS2)2_2355.yaml,3.357142857142857,1.2309777099724346
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LLaMA2-70B,llama2_70B_1.0_1.0_CrH11C(OF2)2_1267.yaml_relaxed.cif,1.000077,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CrH11C(OF2)2_1267.yaml_relaxed.cif,-1.2650137,llama2_70B_1.0_1.0_CrH11C(OF2)2_1267.yaml,1.368421052631579,0.7405919620773836
LLaMA2-70B,llama2_70B_1.0_1.0_Eu3Al5O12_1917.yaml_relaxed.cif,1.0012001,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Eu3Al5O12_1917.yaml_relaxed.cif,-3.3044755,llama2_70B_1.0_1.0_Eu3Al5O12_1917.yaml,2.8,1.4000000000000001
LLaMA2-70B,llama2_70B_1.0_1.0_Co2SnSb_1891.yaml_relaxed.cif,0.0008851662,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Co2SnSb_1891.yaml_relaxed.cif,-0.16816786,llama2_70B_1.0_1.0_Co2SnSb_1891.yaml,4.75,1.0897247358851685
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LLaMA2-70B,llama2_70B_1.0_1.0_Au4Se5S7_1651.yaml_relaxed.cif,1.001373,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Au4Se5S7_1651.yaml_relaxed.cif,-0.38542283,llama2_70B_1.0_1.0_Au4Se5S7_1651.yaml,2.0,0.8660254037844386
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LLaMA2-70B,llama2_70B_1.0_1.0_LiZrRh2_2468.yaml_relaxed.cif,-0.0011645183,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiZrRh2_2468.yaml_relaxed.cif,-0.63669896,llama2_70B_1.0_1.0_LiZrRh2_2468.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_1.0_K2ThWO6_1577.yaml_relaxed.cif,0.9982581,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2ThWO6_1577.yaml_relaxed.cif,-2.6731033,llama2_70B_1.0_1.0_K2ThWO6_1577.yaml,2.3,1.4177446878757827
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LLaMA2-70B,llama2_70B_1.0_1.0_LiOF_2485.yaml_relaxed.cif,-0.002497729,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiOF_2485.yaml_relaxed.cif,-1.5103412,llama2_70B_1.0_1.0_LiOF_2485.yaml,5.333333333333333,1.8856180831641267
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LLaMA2-70B,llama2_70B_1.0_0.7_Zr2TaGaO6_4134.yaml_relaxed.cif,1.0004587,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2TaGaO6_4134.yaml_relaxed.cif,-2.9208176,llama2_70B_1.0_0.7_Zr2TaGaO6_4134.yaml,2.9,1.6401219466856727
LLaMA2-70B,llama2_70B_1.0_1.0_CsCrC2(NO2)2_2120.yaml_relaxed.cif,0.99901545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsCrC2(NO2)2_2120.yaml_relaxed.cif,-0.91497386,llama2_70B_1.0_1.0_CsCrC2(NO2)2_2120.yaml,2.0,1.140175425099138
LLaMA2-70B,llama2_70B_1.0_1.0_La2Pd6Au_1639.yaml_relaxed.cif,-0.000563778,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_La2Pd6Au_1639.yaml_relaxed.cif,-0.6934631,llama2_70B_1.0_1.0_La2Pd6Au_1639.yaml,9.11111111111111,2.078698548207745
LLaMA2-70B,llama2_70B_1.0_1.0_Cu3W2_1546.yaml_relaxed.cif,0.00044502318,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cu3W2_1546.yaml_relaxed.cif,0.10469255,llama2_70B_1.0_1.0_Cu3W2_1546.yaml,9.2,1.6
LLaMA2-70B,llama2_70B_1.0_1.0_CeAu2O5_2472.yaml_relaxed.cif,0.002025947,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CeAu2O5_2472.yaml_relaxed.cif,-1.5057305,llama2_70B_1.0_1.0_CeAu2O5_2472.yaml,2.25,1.0897247358851685
LLaMA2-70B,llama2_70B_1.0_1.0_Li3Sn6(PS)2_2433.yaml_relaxed.cif,0.0026942901,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li3Sn6(PS)2_2433.yaml_relaxed.cif,-0.49479344,llama2_70B_1.0_1.0_Li3Sn6(PS)2_2433.yaml,2.769230769230769,1.671196998646187
LLaMA2-70B,llama2_70B_1.0_1.0_Cs3U4Mn5_1788.yaml_relaxed.cif,-0.0006128736,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs3U4Mn5_1788.yaml_relaxed.cif,0.02657339,llama2_70B_1.0_1.0_Cs3U4Mn5_1788.yaml,2.7083333333333335,2.507973396102031
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2AlCu_4321.yaml_relaxed.cif,5.7887286e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2AlCu_4321.yaml_relaxed.cif,-0.33018985,llama2_70B_1.0_0.7_Zr2AlCu_4321.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CoSn_1309.yaml_relaxed.cif,-0.00018883869,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CoSn_1309.yaml_relaxed.cif,-0.03984818,llama2_70B_1.0_1.0_CoSn_1309.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_AlH2_1334.yaml_relaxed.cif,-0.0013950318,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_AlH2_1334.yaml_relaxed.cif,-0.14614533,llama2_70B_1.0_1.0_AlH2_1334.yaml,2.6666666666666665,0.9428090415820634
LLaMA2-70B,llama2_70B_1.0_1.0_CuB2Pt_1614.yaml_relaxed.cif,-0.0013885498,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CuB2Pt_1614.yaml_relaxed.cif,0.5696206,llama2_70B_1.0_1.0_CuB2Pt_1614.yaml,5.5,2.0615528128088303
LLaMA2-70B,llama2_70B_1.0_1.0_CsRu3O7_2233.yaml_relaxed.cif,-0.0023607574,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsRu3O7_2233.yaml_relaxed.cif,-1.3540835,llama2_70B_1.0_1.0_CsRu3O7_2233.yaml,2.8181818181818183,1.641406371387981
LLaMA2-70B,llama2_70B_1.0_1.0_HfTe2Pt3_2296.yaml_relaxed.cif,-0.00092887133,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HfTe2Pt3_2296.yaml_relaxed.cif,-0.7664424,llama2_70B_1.0_1.0_HfTe2Pt3_2296.yaml,5.416666666666667,1.70579079087156
LLaMA2-70B,llama2_70B_1.0_1.0_Lu3Al4O14_1470.yaml_relaxed.cif,1.0006644,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Lu3Al4O14_1470.yaml_relaxed.cif,-2.8720293,llama2_70B_1.0_1.0_Lu3Al4O14_1470.yaml,2.4761904761904763,1.7353206817417712
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2Ga_4183.yaml_relaxed.cif,0.0006732382,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2Ga_4183.yaml_relaxed.cif,-0.1070552,llama2_70B_1.0_0.7_Zr2Ga_4183.yaml,7.333333333333333,0.4714045207910317
LLaMA2-70B,llama2_70B_1.0_1.0_BaZnClF4_2162.yaml_relaxed.cif,0.99899566,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaZnClF4_2162.yaml_relaxed.cif,-2.8865647,llama2_70B_1.0_1.0_BaZnClF4_2162.yaml,2.5714285714285716,2.0603150145508513
LLaMA2-70B,llama2_70B_1.0_1.0_DyMn2Sn_2264.yaml_relaxed.cif,-0.0021253154,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyMn2Sn_2264.yaml_relaxed.cif,0.17359787,llama2_70B_1.0_1.0_DyMn2Sn_2264.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2NiW_4698.yaml_relaxed.cif,0.0009074658,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2NiW_4698.yaml_relaxed.cif,0.15962604,llama2_70B_1.0_0.7_Zr2NiW_4698.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ca3Ge4Ru_1934.yaml_relaxed.cif,-0.0008594841,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ca3Ge4Ru_1934.yaml_relaxed.cif,-0.6163337,llama2_70B_1.0_1.0_Ca3Ge4Ru_1934.yaml,3.875,2.8476964374736293
LLaMA2-70B,llama2_70B_1.0_1.0_K2HfFeO6_2167.yaml_relaxed.cif,0.99853873,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2HfFeO6_2167.yaml_relaxed.cif,-2.250232,llama2_70B_1.0_1.0_K2HfFeO6_2167.yaml,3.0,2.280350850198276
LLaMA2-70B,llama2_70B_1.0_1.0_Ba4B4Mo19_1862.yaml_relaxed.cif,-0.0010877065,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba4B4Mo19_1862.yaml_relaxed.cif,0.06455697,llama2_70B_1.0_1.0_Ba4B4Mo19_1862.yaml,2.7777777777777777,2.078698548207745
LLaMA2-70B,llama2_70B_1.0_1.0_BaCuH8_1814.yaml_relaxed.cif,0.999498,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaCuH8_1814.yaml_relaxed.cif,-0.29444385,llama2_70B_1.0_1.0_BaCuH8_1814.yaml,1.6,1.2
LLaMA2-70B,llama2_70B_1.0_1.0_Ca3NbO6_1616.yaml_relaxed.cif,0.9980686,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ca3NbO6_1616.yaml_relaxed.cif,-3.1071208,llama2_70B_1.0_1.0_Ca3NbO6_1616.yaml,3.2,1.7204650534085253
LLaMA2-70B,llama2_70B_1.0_1.0_Hf8Ag8Pd_1498.yaml_relaxed.cif,-0.0004553981,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Hf8Ag8Pd_1498.yaml_relaxed.cif,-0.04736796,llama2_70B_1.0_1.0_Hf8Ag8Pd_1498.yaml,8.176470588235293,1.5429267116004706
LLaMA2-70B,llama2_70B_1.0_1.0_Ga(C2N)2_1947.yaml_relaxed.cif,0.999915,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ga(C2N)2_1947.yaml_relaxed.cif,0.18719593,llama2_70B_1.0_1.0_Ga(C2N)2_1947.yaml,2.5714285714285716,0.9035079029052513
LLaMA2-70B,llama2_70B_1.0_1.0_LuSe3_1657.yaml_relaxed.cif,-0.0009595156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LuSe3_1657.yaml_relaxed.cif,-0.90151894,llama2_70B_1.0_1.0_LuSe3_1657.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Gd4ZnGa3Ir8_1560.yaml_relaxed.cif,0.0002957657,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd4ZnGa3Ir8_1560.yaml_relaxed.cif,-0.7300068,llama2_70B_1.0_1.0_Gd4ZnGa3Ir8_1560.yaml,5.25,1.6393596310755
LLaMA2-70B,llama2_70B_1.0_1.0_Fe9Ag5_2095.yaml_relaxed.cif,0.00019075722,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Fe9Ag5_2095.yaml_relaxed.cif,0.27171916,llama2_70B_1.0_1.0_Fe9Ag5_2095.yaml,6.0,2.2519832529192065
LLaMA2-70B,llama2_70B_1.0_1.0_KRbI2_1414.yaml_relaxed.cif,0.99732125,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KRbI2_1414.yaml_relaxed.cif,-1.4887633,llama2_70B_1.0_1.0_KRbI2_1414.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2PdAu_4032.yaml_relaxed.cif,0.000551939,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2PdAu_4032.yaml_relaxed.cif,-0.62797797,llama2_70B_1.0_0.7_Zr2PdAu_4032.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_K3MnBr6_1423.yaml_relaxed.cif,0.9994012,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K3MnBr6_1423.yaml_relaxed.cif,-1.6923336,llama2_70B_1.0_1.0_K3MnBr6_1423.yaml,2.2,1.661324772583615
LLaMA2-70B,llama2_70B_1.0_1.0_GdMgAg2_1261.yaml_relaxed.cif,-0.00034899637,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdMgAg2_1261.yaml_relaxed.cif,-0.2984594,llama2_70B_1.0_1.0_GdMgAg2_1261.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ho13(Al3Ni4)2_1815.yaml_relaxed.cif,-0.0012593567,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ho13(Al3Ni4)2_1815.yaml_relaxed.cif,-0.45761007,llama2_70B_1.0_1.0_Ho13(Al3Ni4)2_1815.yaml,3.5555555555555554,1.4989708403591155
LLaMA2-70B,llama2_70B_1.0_1.0_In8Pt_1283.yaml_relaxed.cif,0.0005227141,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_In8Pt_1283.yaml_relaxed.cif,-0.17267154,llama2_70B_1.0_1.0_In8Pt_1283.yaml,3.7777777777777777,2.298684540619689
LLaMA2-70B,llama2_70B_1.0_1.0_Ho(Fe3Co)4_2113.yaml_relaxed.cif,-0.0015897155,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ho(Fe3Co)4_2113.yaml_relaxed.cif,0.0052889735,llama2_70B_1.0_1.0_Ho(Fe3Co)4_2113.yaml,6.352941176470588,1.081457430050014
LLaMA2-70B,llama2_70B_1.0_1.0_Er6Sn_1820.yaml_relaxed.cif,0.00011000037,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Er6Sn_1820.yaml_relaxed.cif,-0.23773822,llama2_70B_1.0_1.0_Er6Sn_1820.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_LaO3_1680.yaml_relaxed.cif,1.000658,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaO3_1680.yaml_relaxed.cif,-2.4521394,llama2_70B_1.0_1.0_LaO3_1680.yaml,2.375,2.057759704144291
LLaMA2-70B,llama2_70B_1.0_1.0_LiS_1745.yaml_relaxed.cif,0.0008529462,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiS_1745.yaml_relaxed.cif,-0.8521755,llama2_70B_1.0_1.0_LiS_1745.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CaNiSe3_1689.yaml_relaxed.cif,0.0012959875,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CaNiSe3_1689.yaml_relaxed.cif,-0.9043089,llama2_70B_1.0_1.0_CaNiSe3_1689.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_Ga4Sb_1977.yaml_relaxed.cif,0.006849028,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ga4Sb_1977.yaml_relaxed.cif,-0.02031979,llama2_70B_1.0_1.0_Ga4Sb_1977.yaml,6.4,0.4898979485566356
LLaMA2-70B,llama2_70B_1.0_1.0_AlHgCl6_1982.yaml_relaxed.cif,1.0003349,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_AlHgCl6_1982.yaml_relaxed.cif,-1.4715589,llama2_70B_1.0_1.0_AlHgCl6_1982.yaml,1.5625,0.998044963916957
LLaMA2-70B,llama2_70B_1.0_1.0_HeN_1277.yaml_relaxed.cif,0.0010815561,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HeN_1277.yaml_relaxed.cif,1.3315583,llama2_70B_1.0_1.0_HeN_1277.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Hf(AlPt)2_1445.yaml_relaxed.cif,-0.00030884147,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Hf(AlPt)2_1445.yaml_relaxed.cif,-1.0534583,llama2_70B_1.0_1.0_Hf(AlPt)2_1445.yaml,4.8,1.9390719429665317
LLaMA2-70B,llama2_70B_1.0_1.0_CdBi_2100.yaml_relaxed.cif,-0.0006294921,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdBi_2100.yaml_relaxed.cif,-0.0117865205,llama2_70B_1.0_1.0_CdBi_2100.yaml,8.5,2.5
LLaMA2-70B,llama2_70B_1.0_1.0_K3BF3_2151.yaml_relaxed.cif,0.99670625,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K3BF3_2151.yaml_relaxed.cif,-2.0661428,llama2_70B_1.0_1.0_K3BF3_2151.yaml,5.142857142857143,0.9897433186107869
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LLaMA2-70B,llama2_70B_1.0_1.0_CsSbBr8_1469.yaml_relaxed.cif,0.99833703,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsSbBr8_1469.yaml_relaxed.cif,-1.0655394,llama2_70B_1.0_1.0_CsSbBr8_1469.yaml,1.85,1.4585952145814822
LLaMA2-70B,llama2_70B_1.0_1.0_Dy4U11_2043.yaml_relaxed.cif,0.00038858876,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Dy4U11_2043.yaml_relaxed.cif,0.067506775,llama2_70B_1.0_1.0_Dy4U11_2043.yaml,3.7333333333333334,2.3795424396766327
LLaMA2-70B,llama2_70B_1.0_1.0_CsTa2_1464.yaml_relaxed.cif,0.00030527636,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsTa2_1464.yaml_relaxed.cif,0.9528146,llama2_70B_1.0_1.0_CsTa2_1464.yaml,2.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ca3Pb2_2368.yaml_relaxed.cif,-0.0013924688,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ca3Pb2_2368.yaml_relaxed.cif,-0.529232,llama2_70B_1.0_1.0_Ca3Pb2_2368.yaml,5.65,1.7109938632268673
LLaMA2-70B,llama2_70B_1.0_1.0_La2TiCuO10_1602.yaml_relaxed.cif,0.7327645,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_La2TiCuO10_1602.yaml_relaxed.cif,-2.1943588,llama2_70B_1.0_1.0_La2TiCuO10_1602.yaml,2.2142857142857144,2.110469528956308
LLaMA2-70B,llama2_70B_1.0_1.0_CaInS3_2297.yaml_relaxed.cif,0.002290994,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CaInS3_2297.yaml_relaxed.cif,-1.1649315,llama2_70B_1.0_1.0_CaInS3_2297.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_EuI_1281.yaml_relaxed.cif,-0.00065016,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuI_1281.yaml_relaxed.cif,-0.9888278,llama2_70B_1.0_1.0_EuI_1281.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_KSb6_1495.yaml_relaxed.cif,0.99395823,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KSb6_1495.yaml_relaxed.cif,-0.19129917,llama2_70B_1.0_1.0_KSb6_1495.yaml,4.714285714285714,0.4517539514526256
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2AlPt_4767.yaml_relaxed.cif,0.00030760467,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2AlPt_4767.yaml_relaxed.cif,-0.83544517,llama2_70B_1.0_0.7_Zr2AlPt_4767.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_BaNO4_2320.yaml_relaxed.cif,0.99893486,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaNO4_2320.yaml_relaxed.cif,-1.3707558,llama2_70B_1.0_1.0_BaNO4_2320.yaml,1.4166666666666667,0.7592027982620249
LLaMA2-70B,llama2_70B_1.0_1.0_AgSn_2165.yaml_relaxed.cif,0.0003827624,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_AgSn_2165.yaml_relaxed.cif,0.02774541,llama2_70B_1.0_1.0_AgSn_2165.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ZrPd8_4229.yaml_relaxed.cif,-0.00017982721,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZrPd8_4229.yaml_relaxed.cif,-0.4099213,llama2_70B_1.0_0.7_ZrPd8_4229.yaml,11.333333333333334,0.4714045207910317
LLaMA2-70B,llama2_70B_1.0_1.0_Cs3YCl6_1319.yaml_relaxed.cif,1.0017139,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs3YCl6_1319.yaml_relaxed.cif,-2.552792,llama2_70B_1.0_1.0_Cs3YCl6_1319.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_1.0_LaCu3Sn2_2191.yaml_relaxed.cif,0.0010421574,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaCu3Sn2_2191.yaml_relaxed.cif,-0.37965953,llama2_70B_1.0_1.0_LaCu3Sn2_2191.yaml,6.0,3.7859388972001824
LLaMA2-70B,llama2_70B_1.0_1.0_K2TlTeBr6_1846.yaml_relaxed.cif,0.9979882,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2TlTeBr6_1846.yaml_relaxed.cif,-1.2562627,llama2_70B_1.0_1.0_K2TlTeBr6_1846.yaml,2.7,2.147091055358389
LLaMA2-70B,llama2_70B_1.0_1.0_DyCrO5_2423.yaml_relaxed.cif,0.9991121,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyCrO5_2423.yaml_relaxed.cif,-2.2291842,llama2_70B_1.0_1.0_DyCrO5_2423.yaml,2.7142857142857144,2.1189138534559038
LLaMA2-70B,llama2_70B_1.0_1.0_La7Ni12_1817.yaml_relaxed.cif,-0.0002867803,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_La7Ni12_1817.yaml_relaxed.cif,-0.3111992,llama2_70B_1.0_1.0_La7Ni12_1817.yaml,4.105263157894737,1.1189627171299632
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3CoC_4101.yaml_relaxed.cif,-0.0012756139,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3CoC_4101.yaml_relaxed.cif,-0.24744092,llama2_70B_1.0_0.7_Zr3CoC_4101.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_Ba12Re13_1872.yaml_relaxed.cif,-0.0011134222,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba12Re13_1872.yaml_relaxed.cif,0.88630724,llama2_70B_1.0_1.0_Ba12Re13_1872.yaml,3.08,1.4945233353815524
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LLaMA2-70B,llama2_70B_1.0_1.0_Lu(AlAu)2_1985.yaml_relaxed.cif,0.00046017766,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Lu(AlAu)2_1985.yaml_relaxed.cif,-0.72075737,llama2_70B_1.0_1.0_Lu(AlAu)2_1985.yaml,4.4,0.7999999999999999
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LLaMA2-70B,llama2_70B_1.0_1.0_Cl4Ne_1427.yaml_relaxed.cif,1.0011464,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cl4Ne_1427.yaml_relaxed.cif,-1.1721627,llama2_70B_1.0_1.0_Cl4Ne_1427.yaml,2.0,0.8944271909999159
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LLaMA2-70B,llama2_70B_1.0_1.0_Li2TaO4_1704.yaml_relaxed.cif,0.9976605,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li2TaO4_1704.yaml_relaxed.cif,-2.5496705,llama2_70B_1.0_1.0_Li2TaO4_1704.yaml,2.5,1.118033988749895
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LLaMA2-70B,llama2_70B_1.0_1.0_Co3P8_2133.yaml_relaxed.cif,0.0018376708,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Co3P8_2133.yaml_relaxed.cif,-0.4410513,llama2_70B_1.0_1.0_Co3P8_2133.yaml,4.181818181818182,0.5749595745760689
LLaMA2-70B,llama2_70B_1.0_1.0_ErCdAs2_1527.yaml_relaxed.cif,-0.002065584,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_ErCdAs2_1527.yaml_relaxed.cif,-0.69235957,llama2_70B_1.0_1.0_ErCdAs2_1527.yaml,5.666666666666667,1.3743685418725535
LLaMA2-70B,llama2_70B_1.0_0.7_Zr2CuW_4571.yaml_relaxed.cif,0.00071762875,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2CuW_4571.yaml_relaxed.cif,0.13922852,llama2_70B_1.0_0.7_Zr2CuW_4571.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_GdC_1312.yaml_relaxed.cif,-0.00037895143,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdC_1312.yaml_relaxed.cif,0.03549011,llama2_70B_1.0_1.0_GdC_1312.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_GdSeO2_2185.yaml_relaxed.cif,0.9991555,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdSeO2_2185.yaml_relaxed.cif,-2.5309894,llama2_70B_1.0_1.0_GdSeO2_2185.yaml,2.125,1.2686114456365274
LLaMA2-70B,llama2_70B_1.0_1.0_DyCd8_1660.yaml_relaxed.cif,-0.0023085736,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyCd8_1660.yaml_relaxed.cif,-0.15311578,llama2_70B_1.0_1.0_DyCd8_1660.yaml,7.666666666666667,3.2317865716108862
LLaMA2-70B,llama2_70B_1.0_1.0_Ba2MnF7_1573.yaml_relaxed.cif,1.0026168,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba2MnF7_1573.yaml_relaxed.cif,-3.6173131,llama2_70B_1.0_1.0_Ba2MnF7_1573.yaml,1.4,0.9165151389911681
LLaMA2-70B,llama2_70B_1.0_1.0_KRbMoO4_2257.yaml_relaxed.cif,0.99886286,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KRbMoO4_2257.yaml_relaxed.cif,-2.1560135,llama2_70B_1.0_1.0_KRbMoO4_2257.yaml,2.5,1.8027756377319946
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LLaMA2-70B,llama2_70B_1.0_0.7_Zr3CuO12_4022.yaml_relaxed.cif,0.99824667,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3CuO12_4022.yaml_relaxed.cif,-2.0173707,llama2_70B_1.0_0.7_Zr3CuO12_4022.yaml,2.1875,1.589762167747113
LLaMA2-70B,llama2_70B_1.0_1.0_K6As7_1487.yaml_relaxed.cif,0.99711156,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K6As7_1487.yaml_relaxed.cif,-0.49435166,llama2_70B_1.0_1.0_K6As7_1487.yaml,3.6153846153846154,2.0953597649040363
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LLaMA2-70B,llama2_70B_1.0_1.0_Ce2As3_1755.yaml_relaxed.cif,-0.0014267787,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ce2As3_1755.yaml_relaxed.cif,-1.0862231,llama2_70B_1.0_1.0_Ce2As3_1755.yaml,6.8,1.469693845669907
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3NbO6_4328.yaml_relaxed.cif,0.0030623376,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3NbO6_4328.yaml_relaxed.cif,-3.0261052,llama2_70B_1.0_0.7_Zr3NbO6_4328.yaml,3.6,1.4966629547095767
LLaMA2-70B,llama2_70B_1.0_1.0_Ba2Th2BiO12_2349.yaml_relaxed.cif,1.0006108,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba2Th2BiO12_2349.yaml_relaxed.cif,-2.2879317,llama2_70B_1.0_1.0_Ba2Th2BiO12_2349.yaml,2.0588235294117645,1.1098801331831298
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3Co_4686.yaml_relaxed.cif,0.00029795617,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3Co_4686.yaml_relaxed.cif,0.1667417,llama2_70B_1.0_0.7_Zr3Co_4686.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_GdMn_1841.yaml_relaxed.cif,-0.001887273,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdMn_1841.yaml_relaxed.cif,0.011982724,llama2_70B_1.0_1.0_GdMn_1841.yaml,4.125,3.059309562630104
LLaMA2-70B,llama2_70B_1.0_0.7_ZrTa_3871.yaml_relaxed.cif,0.0014819466,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZrTa_3871.yaml_relaxed.cif,-0.00083069503,llama2_70B_1.0_0.7_ZrTa_3871.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3SnO3_4205.yaml_relaxed.cif,-0.00288596,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3SnO3_4205.yaml_relaxed.cif,-2.1557982,llama2_70B_1.0_0.7_Zr3SnO3_4205.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_1.0_CoBRh_2160.yaml_relaxed.cif,-0.0017125681,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CoBRh_2160.yaml_relaxed.cif,-0.24486366,llama2_70B_1.0_1.0_CoBRh_2160.yaml,5.333333333333333,1.4907119849998596
LLaMA2-70B,llama2_70B_1.0_1.0_Cs2GePt_2124.yaml_relaxed.cif,0.0004214272,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs2GePt_2124.yaml_relaxed.cif,0.11360055,llama2_70B_1.0_1.0_Cs2GePt_2124.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Mg(GaO2)2_2234.yaml_relaxed.cif,0.9983132,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Mg(GaO2)2_2234.yaml_relaxed.cif,-2.465518,llama2_70B_1.0_1.0_Mg(GaO2)2_2234.yaml,4.214285714285714,1.0809104250301111
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LLaMA2-70B,llama2_70B_1.0_1.0_Gd2TiSnO8_2096.yaml_relaxed.cif,0.9996494,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd2TiSnO8_2096.yaml_relaxed.cif,-2.9787679,llama2_70B_1.0_1.0_Gd2TiSnO8_2096.yaml,2.9166666666666665,2.1392496088322397
LLaMA2-70B,llama2_70B_1.0_1.0_LiLuTi4O14_2123.yaml_relaxed.cif,1.0017663,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiLuTi4O14_2123.yaml_relaxed.cif,-2.4888859,llama2_70B_1.0_1.0_LiLuTi4O14_2123.yaml,2.2,1.2489995996796797
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LLaMA2-70B,llama2_70B_1.0_1.0_Ce4Th2O19_2448.yaml_relaxed.cif,1.0002841,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ce4Th2O19_2448.yaml_relaxed.cif,-2.6854794,llama2_70B_1.0_1.0_Ce4Th2O19_2448.yaml,2.4,1.7888543819998315
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LLaMA2-70B,llama2_70B_1.0_1.0_Ho3Zn2(PS4)3_2288.yaml_relaxed.cif,1.000085,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ho3Zn2(PS4)3_2288.yaml_relaxed.cif,-1.2725455,llama2_70B_1.0_1.0_Ho3Zn2(PS4)3_2288.yaml,2.3,1.7916472867168918
LLaMA2-70B,llama2_70B_1.0_1.0_Li2Cr(BiO4)2_1682.yaml_relaxed.cif,0.9973649,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li2Cr(BiO4)2_1682.yaml_relaxed.cif,-1.6360997,llama2_70B_1.0_1.0_Li2Cr(BiO4)2_1682.yaml,2.1538461538461537,1.2917581249035897
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LLaMA2-70B,llama2_70B_1.0_1.0_EuB4W_2330.yaml_relaxed.cif,0.0016461983,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuB4W_2330.yaml_relaxed.cif,-0.28411376,llama2_70B_1.0_1.0_EuB4W_2330.yaml,4.166666666666667,2.793842435706702
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LLaMA2-70B,llama2_70B_1.0_1.0_BaRu2O3_2163.yaml_relaxed.cif,0.002701953,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaRu2O3_2163.yaml_relaxed.cif,-1.6667736,llama2_70B_1.0_1.0_BaRu2O3_2163.yaml,2.625,1.4379528272281166
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LLaMA2-70B,llama2_70B_1.0_1.0_H3W8N11O2_2312.yaml_relaxed.cif,0.0017915368,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_H3W8N11O2_2312.yaml_relaxed.cif,-0.40982127,llama2_70B_1.0_1.0_H3W8N11O2_2312.yaml,2.0,1.0
LLaMA2-70B,llama2_70B_1.0_0.7_ZrIr2_4574.yaml_relaxed.cif,-0.0008684322,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZrIr2_4574.yaml_relaxed.cif,-0.7312603,llama2_70B_1.0_0.7_ZrIr2_4574.yaml,9.333333333333334,4.714045207910316
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LLaMA2-70B,llama2_70B_1.0_1.0_Ba(ReO3)2_1688.yaml_relaxed.cif,-0.0019264966,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba(ReO3)2_1688.yaml_relaxed.cif,-2.1547775,llama2_70B_1.0_1.0_Ba(ReO3)2_1688.yaml,2.0,1.4907119849998598
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LLaMA2-70B,llama2_70B_1.0_1.0_MgBiF2_2399.yaml_relaxed.cif,0.0033808127,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_MgBiF2_2399.yaml_relaxed.cif,-2.8501472,llama2_70B_1.0_1.0_MgBiF2_2399.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3Cu2_3869.yaml_relaxed.cif,9.988248e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3Cu2_3869.yaml_relaxed.cif,-0.10370488,llama2_70B_1.0_0.7_Zr3Cu2_3869.yaml,3.6,2.5768197453450252
LLaMA2-70B,llama2_70B_1.0_1.0_Ca3DyC6_2410.yaml_relaxed.cif,0.0008018352,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ca3DyC6_2410.yaml_relaxed.cif,-0.16317168,llama2_70B_1.0_1.0_Ca3DyC6_2410.yaml,2.9,2.022374841615669
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LLaMA2-70B,llama2_70B_1.0_1.0_Cs3Ga3Ag3I4_2140.yaml_relaxed.cif,-0.0012772493,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs3Ga3Ag3I4_2140.yaml_relaxed.cif,-0.60578954,llama2_70B_1.0_1.0_Cs3Ga3Ag3I4_2140.yaml,2.3076923076923075,1.2015768732164085
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LLaMA2-70B,llama2_70B_1.0_1.0_Ba3SnO12_2406.yaml_relaxed.cif,0.9989444,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba3SnO12_2406.yaml_relaxed.cif,-1.5748985,llama2_70B_1.0_1.0_Ba3SnO12_2406.yaml,2.5,2.5495097567963922
LLaMA2-70B,llama2_70B_1.0_1.0_KIn_1341.yaml_relaxed.cif,-0.001862064,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KIn_1341.yaml_relaxed.cif,0.09748855,llama2_70B_1.0_1.0_KIn_1341.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CdPbCl2_1584.yaml_relaxed.cif,0.0038772747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdPbCl2_1584.yaml_relaxed.cif,-1.3326341,llama2_70B_1.0_1.0_CdPbCl2_1584.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_1.0_1.0_Cu4N4O_1699.yaml_relaxed.cif,0.00048932433,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cu4N4O_1699.yaml_relaxed.cif,-0.026518539,llama2_70B_1.0_1.0_Cu4N4O_1699.yaml,1.6666666666666667,0.6666666666666666
LLaMA2-70B,llama2_70B_1.0_1.0_InGa5_1692.yaml_relaxed.cif,-0.0010516718,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_InGa5_1692.yaml_relaxed.cif,-0.020932242,llama2_70B_1.0_1.0_InGa5_1692.yaml,7.375,1.1836560592784826
LLaMA2-70B,llama2_70B_1.0_1.0_Cs(NiS)6_2365.yaml_relaxed.cif,0.00037147477,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs(NiS)6_2365.yaml_relaxed.cif,-0.74618995,llama2_70B_1.0_1.0_Cs(NiS)6_2365.yaml,3.8461538461538463,0.7692307692307693
LLaMA2-70B,llama2_70B_1.0_1.0_BaCrCu_1510.yaml_relaxed.cif,0.0004495643,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BaCrCu_1510.yaml_relaxed.cif,0.80958104,llama2_70B_1.0_1.0_BaCrCu_1510.yaml,6.0,4.242640687119285
LLaMA2-70B,llama2_70B_1.0_1.0_LiI2O3_1385.yaml_relaxed.cif,0.9987942,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiI2O3_1385.yaml_relaxed.cif,-1.1520971,llama2_70B_1.0_1.0_LiI2O3_1385.yaml,2.1666666666666665,0.6871842709362768
LLaMA2-70B,llama2_70B_1.0_1.0_He3Zr_2492.yaml_relaxed.cif,-0.00027028844,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_He3Zr_2492.yaml_relaxed.cif,0.3814365,llama2_70B_1.0_1.0_He3Zr_2492.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Cs(YSe)2_1489.yaml_relaxed.cif,1.0000219,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs(YSe)2_1489.yaml_relaxed.cif,-1.6556522,llama2_70B_1.0_1.0_Cs(YSe)2_1489.yaml,6.0,4.0
LLaMA2-70B,llama2_70B_1.0_0.7_Zr3RhN_3904.yaml_relaxed.cif,-0.00054337457,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr3RhN_3904.yaml_relaxed.cif,-0.8919133,llama2_70B_1.0_0.7_Zr3RhN_3904.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_GaMoWO6_1407.yaml_relaxed.cif,0.99918437,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GaMoWO6_1407.yaml_relaxed.cif,-1.8629018,llama2_70B_1.0_1.0_GaMoWO6_1407.yaml,2.2777777777777777,1.0957268290731124
LLaMA2-70B,llama2_70B_1.0_1.0_Cu2IrS4_1700.yaml_relaxed.cif,0.99830425,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cu2IrS4_1700.yaml_relaxed.cif,-0.5664846,llama2_70B_1.0_1.0_Cu2IrS4_1700.yaml,3.2857142857142856,0.7953949089757174
LLaMA2-70B,llama2_70B_1.0_1.0_K(W7N2)2_1338.yaml_relaxed.cif,-0.00032937527,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K(W7N2)2_1338.yaml_relaxed.cif,-0.036050424,llama2_70B_1.0_1.0_K(W7N2)2_1338.yaml,2.526315789473684,1.6341236522378972
LLaMA2-70B,llama2_70B_1.0_1.0_Gd3Ir2_2220.yaml_relaxed.cif,-1.8887222e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd3Ir2_2220.yaml_relaxed.cif,-0.7618594,llama2_70B_1.0_1.0_Gd3Ir2_2220.yaml,6.4,1.4966629547095764
LLaMA2-70B,llama2_70B_1.0_1.0_Mg7Al_1691.yaml_relaxed.cif,0.00022500753,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Mg7Al_1691.yaml_relaxed.cif,-0.0128545165,llama2_70B_1.0_1.0_Mg7Al_1691.yaml,7.5625,1.6571341979453564
LLaMA2-70B,llama2_70B_1.0_1.0_Cs2SeS_2369.yaml_relaxed.cif,0.0005552098,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs2SeS_2369.yaml_relaxed.cif,-0.9749898,llama2_70B_1.0_1.0_Cs2SeS_2369.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Dy3O5_1769.yaml_relaxed.cif,0.9989321,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Dy3O5_1769.yaml_relaxed.cif,-3.7164018,llama2_70B_1.0_1.0_Dy3O5_1769.yaml,4.0,1.695582495781317
LLaMA2-70B,llama2_70B_1.0_1.0_HoErNe6_1848.yaml_relaxed.cif,0.0009644255,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HoErNe6_1848.yaml_relaxed.cif,-0.2019352,llama2_70B_1.0_1.0_HoErNe6_1848.yaml,5.875,1.5360257159305635
LLaMA2-70B,llama2_70B_1.0_1.0_Ba3FeO4_1738.yaml_relaxed.cif,0.999308,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba3FeO4_1738.yaml_relaxed.cif,-2.4844584,llama2_70B_1.0_1.0_Ba3FeO4_1738.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_CdPd4_1834.yaml_relaxed.cif,0.00045127422,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdPd4_1834.yaml_relaxed.cif,0.16343653,llama2_70B_1.0_1.0_CdPd4_1834.yaml,4.0,1.2649110640673518
LLaMA2-70B,llama2_70B_1.0_1.0_EuMg_2474.yaml_relaxed.cif,-0.0003806576,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuMg_2474.yaml_relaxed.cif,0.0017074943,llama2_70B_1.0_1.0_EuMg_2474.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CdTe4_1617.yaml_relaxed.cif,0.0005761683,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CdTe4_1617.yaml_relaxed.cif,-0.5237244,llama2_70B_1.0_1.0_CdTe4_1617.yaml,3.0,0.7745966692414834
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LLaMA2-70B,llama2_70B_1.0_1.0_LiCuS4_1526.yaml_relaxed.cif,0.99988747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiCuS4_1526.yaml_relaxed.cif,-0.74724436,llama2_70B_1.0_1.0_LiCuS4_1526.yaml,2.6666666666666665,0.7453559924999298
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LLaMA2-70B,llama2_70B_1.0_1.0_LaBr_2064.yaml_relaxed.cif,7.836893e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaBr_2064.yaml_relaxed.cif,-1.2007768,llama2_70B_1.0_1.0_LaBr_2064.yaml,4.35,1.5898113095584647
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LLaMA2-70B,llama2_70B_1.0_1.0_Cs3EuBr6_1966.yaml_relaxed.cif,0.5923635,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs3EuBr6_1966.yaml_relaxed.cif,-1.9784402,llama2_70B_1.0_1.0_Cs3EuBr6_1966.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_1.0_1.0_HoAl12_1723.yaml_relaxed.cif,0.00031567365,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_HoAl12_1723.yaml_relaxed.cif,-0.14455429,llama2_70B_1.0_1.0_HoAl12_1723.yaml,11.23076923076923,0.696568087549032
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LLaMA2-70B,llama2_70B_1.0_1.0_Dy4Cu6Pt_1611.yaml_relaxed.cif,-4.0706247e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Dy4Cu6Pt_1611.yaml_relaxed.cif,-0.3770942,llama2_70B_1.0_1.0_Dy4Cu6Pt_1611.yaml,3.8181818181818183,1.1922615498730909
LLaMA2-70B,llama2_70B_1.0_1.0_Co19Ir7_1394.yaml_relaxed.cif,-0.0019303337,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Co19Ir7_1394.yaml_relaxed.cif,0.028711542,llama2_70B_1.0_1.0_Co19Ir7_1394.yaml,9.576923076923077,2.2390430119735205
LLaMA2-70B,llama2_70B_1.0_1.0_LiMn4(BiO6)2_2329.yaml_relaxed.cif,1.0029565,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiMn4(BiO6)2_2329.yaml_relaxed.cif,-1.3724976,llama2_70B_1.0_1.0_LiMn4(BiO6)2_2329.yaml,2.526315789473684,1.3126277803515713
LLaMA2-70B,llama2_70B_1.0_1.0_K3AlF14_1765.yaml_relaxed.cif,1.0007008,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K3AlF14_1765.yaml_relaxed.cif,-2.1576028,llama2_70B_1.0_1.0_K3AlF14_1765.yaml,2.0,1.8257418583505538
LLaMA2-70B,llama2_70B_1.0_1.0_GeSb_2398.yaml_relaxed.cif,0.0003144145,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GeSb_2398.yaml_relaxed.cif,0.022601306,llama2_70B_1.0_1.0_GeSb_2398.yaml,4.0,1.0
LLaMA2-70B,llama2_70B_1.0_1.0_KCuN_1476.yaml_relaxed.cif,0.99658346,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KCuN_1476.yaml_relaxed.cif,0.32871944,llama2_70B_1.0_1.0_KCuN_1476.yaml,2.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_1.0_LaBPt4_1418.yaml_relaxed.cif,-0.0012851283,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaBPt4_1418.yaml_relaxed.cif,-0.8362,llama2_70B_1.0_1.0_LaBPt4_1418.yaml,4.5,5.024937810560445
LLaMA2-70B,llama2_70B_1.0_1.0_GdB_1253.yaml_relaxed.cif,-0.0010165758,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_GdB_1253.yaml_relaxed.cif,-0.3646689,llama2_70B_1.0_1.0_GdB_1253.yaml,2.875,1.7154324041865752
LLaMA2-70B,llama2_70B_1.0_1.0_CuPb2F_1430.yaml_relaxed.cif,0.00072941557,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CuPb2F_1430.yaml_relaxed.cif,-0.8624226,llama2_70B_1.0_1.0_CuPb2F_1430.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ZnF_4149.yaml_relaxed.cif,0.0034079142,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZnF_4149.yaml_relaxed.cif,-1.3902811,llama2_70B_1.0_0.7_ZnF_4149.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_CsAg3Se4_1570.yaml_relaxed.cif,0.0017166287,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CsAg3Se4_1570.yaml_relaxed.cif,-0.38704342,llama2_70B_1.0_1.0_CsAg3Se4_1570.yaml,3.75,1.920286436967152
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LLaMA2-70B,llama2_70B_1.0_1.0_Ce3IO2_2294.yaml_relaxed.cif,0.0004855767,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ce3IO2_2294.yaml_relaxed.cif,-2.5823932,llama2_70B_1.0_1.0_Ce3IO2_2294.yaml,3.75,1.6393596310755
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LLaMA2-70B,llama2_70B_1.0_1.0_LaPbO2_2018.yaml_relaxed.cif,0.0070177168,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaPbO2_2018.yaml_relaxed.cif,-2.6702015,llama2_70B_1.0_1.0_LaPbO2_2018.yaml,2.8333333333333335,1.0671873729054748
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LLaMA2-70B,llama2_70B_1.0_0.7_Zr2N3_4763.yaml_relaxed.cif,0.9991189,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_Zr2N3_4763.yaml_relaxed.cif,-1.2125632,llama2_70B_1.0_0.7_Zr2N3_4763.yaml,3.1,2.022374841615669
LLaMA2-70B,llama2_70B_1.0_1.0_Cu2AsS_2215.yaml_relaxed.cif,-0.00033020973,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cu2AsS_2215.yaml_relaxed.cif,-0.11732265,llama2_70B_1.0_1.0_Cu2AsS_2215.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Ge2As15_1390.yaml_relaxed.cif,0.00042476505,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ge2As15_1390.yaml_relaxed.cif,0.08336441,llama2_70B_1.0_1.0_Ge2As15_1390.yaml,3.0588235294117645,0.5391265523477459
LLaMA2-70B,llama2_70B_1.0_1.0_CaTa3_1297.yaml_relaxed.cif,0.0014800169,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CaTa3_1297.yaml_relaxed.cif,0.5618199,llama2_70B_1.0_1.0_CaTa3_1297.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_1.0_LaGe5_1807.yaml_relaxed.cif,3.649667e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaGe5_1807.yaml_relaxed.cif,-0.31884068,llama2_70B_1.0_1.0_LaGe5_1807.yaml,4.916666666666667,3.2264101137676566
LLaMA2-70B,llama2_70B_1.0_1.0_Er7Br2_1870.yaml_relaxed.cif,-0.002567649,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Er7Br2_1870.yaml_relaxed.cif,-0.5302287,llama2_70B_1.0_1.0_Er7Br2_1870.yaml,3.111111111111111,1.852592444503674
LLaMA2-70B,llama2_70B_1.0_1.0_Ga5Te4_1794.yaml_relaxed.cif,0.9985237,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ga5Te4_1794.yaml_relaxed.cif,-0.5155571,llama2_70B_1.0_1.0_Ga5Te4_1794.yaml,2.7777777777777777,1.314684396244359
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LLaMA2-70B,llama2_70B_1.0_1.0_Lu3Hg2_2204.yaml_relaxed.cif,-0.0011733621,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Lu3Hg2_2204.yaml_relaxed.cif,-0.3566377,llama2_70B_1.0_1.0_Lu3Hg2_2204.yaml,5.7,1.1
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LLaMA2-70B,llama2_70B_1.0_1.0_Gd2Ge_2024.yaml_relaxed.cif,-0.0004777871,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Gd2Ge_2024.yaml_relaxed.cif,-0.70160437,llama2_70B_1.0_1.0_Gd2Ge_2024.yaml,5.166666666666667,1.7716909687891083
LLaMA2-70B,llama2_70B_1.0_1.0_InSeO3_2122.yaml_relaxed.cif,0.00061954185,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_InSeO3_2122.yaml_relaxed.cif,-0.6542112,llama2_70B_1.0_1.0_InSeO3_2122.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_1.0_Ir_2311.yaml_relaxed.cif,0.00047596544,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ir_2311.yaml_relaxed.cif,0.23515269,llama2_70B_1.0_1.0_Ir_2311.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_LaNiClO_2439.yaml_relaxed.cif,-0.0013375469,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaNiClO_2439.yaml_relaxed.cif,-2.280232,llama2_70B_1.0_1.0_LaNiClO_2439.yaml,5.0,1.7320508075688772
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LLaMA2-70B,llama2_70B_1.0_0.7_ZnPtO2_4553.yaml_relaxed.cif,-0.0019531697,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_0.7_ZnPtO2_4553.yaml_relaxed.cif,-0.61948013,llama2_70B_1.0_0.7_ZnPtO2_4553.yaml,2.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_Eu4Au_1970.yaml_relaxed.cif,-0.0016123503,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Eu4Au_1970.yaml_relaxed.cif,-0.45035255,llama2_70B_1.0_1.0_Eu4Au_1970.yaml,4.4,2.65329983228432
LLaMA2-70B,llama2_70B_1.0_1.0_DyTlO8_2072.yaml_relaxed.cif,0.87519825,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyTlO8_2072.yaml_relaxed.cif,-1.2568234,llama2_70B_1.0_1.0_DyTlO8_2072.yaml,1.9,2.0952326839756963
LLaMA2-70B,llama2_70B_1.0_1.0_K6Co2OF_1358.yaml_relaxed.cif,-0.0010965243,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K6Co2OF_1358.yaml_relaxed.cif,-0.5923274,llama2_70B_1.0_1.0_K6Co2OF_1358.yaml,1.2,0.4
LLaMA2-70B,llama2_70B_1.0_1.0_Ba5O8_1556.yaml_relaxed.cif,0.99799097,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba5O8_1556.yaml_relaxed.cif,-2.1965835,llama2_70B_1.0_1.0_Ba5O8_1556.yaml,3.1923076923076925,2.0195054758192423
LLaMA2-70B,llama2_70B_1.0_1.0_Li4(Ti2P3)3_1518.yaml_relaxed.cif,-0.0012384877,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li4(Ti2P3)3_1518.yaml_relaxed.cif,-0.96991813,llama2_70B_1.0_1.0_Li4(Ti2P3)3_1518.yaml,5.052631578947368,1.0989796325169001
LLaMA2-70B,llama2_70B_1.0_1.0_AlPd3_1589.yaml_relaxed.cif,0.00035626814,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_AlPd3_1589.yaml_relaxed.cif,-0.67571723,llama2_70B_1.0_1.0_AlPd3_1589.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_InW_2144.yaml_relaxed.cif,-0.00025601313,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_InW_2144.yaml_relaxed.cif,0.65398824,llama2_70B_1.0_1.0_InW_2144.yaml,4.0,2.0
LLaMA2-70B,llama2_70B_1.0_1.0_DyThO3_1991.yaml_relaxed.cif,1.0016303,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_DyThO3_1991.yaml_relaxed.cif,-3.925437,llama2_70B_1.0_1.0_DyThO3_1991.yaml,3.2,1.4696938456699067
LLaMA2-70B,llama2_70B_1.0_1.0_EuS_1562.yaml_relaxed.cif,-0.0015812963,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_EuS_1562.yaml_relaxed.cif,-2.2000847,llama2_70B_1.0_1.0_EuS_1562.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_1.0_LiMn3Ir_1458.yaml_relaxed.cif,-0.0017145164,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LiMn3Ir_1458.yaml_relaxed.cif,-0.12750499,llama2_70B_1.0_1.0_LiMn3Ir_1458.yaml,9.4,1.3190905958272918
LLaMA2-70B,llama2_70B_1.0_1.0_KMn4IrO6_1717.yaml_relaxed.cif,0.00025812164,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KMn4IrO6_1717.yaml_relaxed.cif,-1.6456169,llama2_70B_1.0_1.0_KMn4IrO6_1717.yaml,3.2083333333333335,1.11725730648266
LLaMA2-70B,llama2_70B_1.0_1.0_LaIr2_1466.yaml_relaxed.cif,-0.0010782927,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_LaIr2_1466.yaml_relaxed.cif,-0.6105319,llama2_70B_1.0_1.0_LaIr2_1466.yaml,4.583333333333333,1.3819269959814167
LLaMA2-70B,llama2_70B_1.0_1.0_Ba2NaZrO6_2127.yaml_relaxed.cif,0.9989903,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Ba2NaZrO6_2127.yaml_relaxed.cif,-2.7192805,llama2_70B_1.0_1.0_Ba2NaZrO6_2127.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_1.0_K2(HSe)3_2250.yaml_relaxed.cif,0.99825907,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K2(HSe)3_2250.yaml_relaxed.cif,-0.5446708,llama2_70B_1.0_1.0_K2(HSe)3_2250.yaml,1.375,0.8569568250501305
LLaMA2-70B,llama2_70B_1.0_1.0_KTa2_2425.yaml_relaxed.cif,-0.00035136193,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KTa2_2425.yaml_relaxed.cif,0.43098035,llama2_70B_1.0_1.0_KTa2_2425.yaml,4.666666666666667,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_1.0_Cs2AuO4_1459.yaml_relaxed.cif,1.0049503,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Cs2AuO4_1459.yaml_relaxed.cif,-1.1806606,llama2_70B_1.0_1.0_Cs2AuO4_1459.yaml,2.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_1.0_CeCo2O5_2345.yaml_relaxed.cif,0.99977255,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_CeCo2O5_2345.yaml_relaxed.cif,-2.076151,llama2_70B_1.0_1.0_CeCo2O5_2345.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_KPt2_1882.yaml_relaxed.cif,-0.0040098093,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_KPt2_1882.yaml_relaxed.cif,-0.216759,llama2_70B_1.0_1.0_KPt2_1882.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_1.0_1.0_BeB4IO12_2077.yaml_relaxed.cif,1.0000968,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_BeB4IO12_2077.yaml_relaxed.cif,-2.030891,llama2_70B_1.0_1.0_BeB4IO12_2077.yaml,1.7777777777777777,0.8534606386520676
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LLaMA2-70B,llama2_70B_1.0_1.0_K3SbO4_1664.yaml_relaxed.cif,1.0006293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_K3SbO4_1664.yaml_relaxed.cif,-1.9203775,llama2_70B_1.0_1.0_K3SbO4_1664.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_1.0_1.0_Li4NiP8_1887.yaml_relaxed.cif,-0.0010106266,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Li4NiP8_1887.yaml_relaxed.cif,-0.34830725,llama2_70B_1.0_1.0_Li4NiP8_1887.yaml,3.230769230769231,0.8904489925223251
LLaMA2-70B,llama2_70B_1.0_1.0_Be6Fe4Te3_1273.yaml_relaxed.cif,0.000874348,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_Be6Fe4Te3_1273.yaml_relaxed.cif,-0.25549343,llama2_70B_1.0_1.0_Be6Fe4Te3_1273.yaml,4.5,1.4209964001470128
LLaMA2-70B,llama2_70B_1.0_1.0_AlGa_2258.yaml_relaxed.cif,-0.00034167618,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu3_part0/llama2_70B_1.0_1.0_AlGa_2258.yaml_relaxed.cif,-0.061316356,llama2_70B_1.0_1.0_AlGa_2258.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2TlCd_4289.yaml_relaxed.cif,-0.0026524141,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2TlCd_4289.yaml_relaxed.cif,-0.3721382,llama2_70B_1.0_0.7_Ba2TlCd_4289.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_CdSnF2_4721.yaml_relaxed.cif,0.0018059388,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CdSnF2_4721.yaml_relaxed.cif,-1.8178248,llama2_70B_1.0_0.7_CdSnF2_4721.yaml,2.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_K3CdF6_3853.yaml_relaxed.cif,0.9996916,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3CdF6_3853.yaml_relaxed.cif,-2.6858447,llama2_70B_1.0_0.7_K3CdF6_3853.yaml,2.4,1.9595917942265424
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LLaMA2-70B,llama2_70B_1.0_0.7_Al2GaCo_3962.yaml_relaxed.cif,0.00063434243,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Al2GaCo_3962.yaml_relaxed.cif,-0.3444082,llama2_70B_1.0_0.7_Al2GaCo_3962.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ho(MnCo)3_4964.yaml_relaxed.cif,-0.0018873885,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho(MnCo)3_4964.yaml_relaxed.cif,0.029491529,llama2_70B_1.0_0.7_Ho(MnCo)3_4964.yaml,4.571428571428571,2.3211538298959886
LLaMA2-70B,llama2_70B_1.0_0.7_ErPt3_4411.yaml_relaxed.cif,-0.0017367564,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErPt3_4411.yaml_relaxed.cif,-0.9609072,llama2_70B_1.0_0.7_ErPt3_4411.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_DyAu_3806.yaml_relaxed.cif,-0.0008088052,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyAu_3806.yaml_relaxed.cif,-0.85534143,llama2_70B_1.0_0.7_DyAu_3806.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_La3GaO4_4796.yaml_relaxed.cif,0.009952597,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La3GaO4_4796.yaml_relaxed.cif,-2.852216,llama2_70B_1.0_0.7_La3GaO4_4796.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ce2ZnRu_4094.yaml_relaxed.cif,0.000111036,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce2ZnRu_4094.yaml_relaxed.cif,-0.27186245,llama2_70B_1.0_0.7_Ce2ZnRu_4094.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Li2CdNi_4237.yaml_relaxed.cif,-0.0012570284,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li2CdNi_4237.yaml_relaxed.cif,-0.103288665,llama2_70B_1.0_0.7_Li2CdNi_4237.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2SnPt_4941.yaml_relaxed.cif,-0.00066756085,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2SnPt_4941.yaml_relaxed.cif,0.29477575,llama2_70B_1.0_0.7_K2SnPt_4941.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ErCu2Si_3777.yaml_relaxed.cif,-3.439933e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErCu2Si_3777.yaml_relaxed.cif,-0.5016428,llama2_70B_1.0_0.7_ErCu2Si_3777.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2SnPt_4389.yaml_relaxed.cif,-0.00092912465,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2SnPt_4389.yaml_relaxed.cif,-0.7828883,llama2_70B_1.0_0.7_Dy2SnPt_4389.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2AgSnF6_4247.yaml_relaxed.cif,1.0022413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2AgSnF6_4247.yaml_relaxed.cif,-2.612452,llama2_70B_1.0_0.7_K2AgSnF6_4247.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_K2MnNF6_4037.yaml_relaxed.cif,9.202212e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2MnNF6_4037.yaml_relaxed.cif,-1.8015536,llama2_70B_1.0_0.7_K2MnNF6_4037.yaml,4.2,4.354308211415448
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LLaMA2-70B,llama2_70B_1.0_0.7_K3Rh_3910.yaml_relaxed.cif,-0.002170898,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3Rh_3910.yaml_relaxed.cif,0.6300039,llama2_70B_1.0_0.7_K3Rh_3910.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_HoMn7_4540.yaml_relaxed.cif,-0.0027342066,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HoMn7_4540.yaml_relaxed.cif,-0.03572461,llama2_70B_1.0_0.7_HoMn7_4540.yaml,6.25,1.3919410907075054
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2ZrTiO6_3794.yaml_relaxed.cif,0.9994352,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2ZrTiO6_3794.yaml_relaxed.cif,-3.6012652,llama2_70B_1.0_0.7_Ba2ZrTiO6_3794.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K2CdGaCl6_4562.yaml_relaxed.cif,-0.004185915,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2CdGaCl6_4562.yaml_relaxed.cif,-1.7705646,llama2_70B_1.0_0.7_K2CdGaCl6_4562.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_LiGdPd2_4444.yaml_relaxed.cif,-0.0010792315,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiGdPd2_4444.yaml_relaxed.cif,-0.6340144,llama2_70B_1.0_0.7_LiGdPd2_4444.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LaMn3O2_4990.yaml_relaxed.cif,-0.002194479,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaMn3O2_4990.yaml_relaxed.cif,-1.4830885,llama2_70B_1.0_0.7_LaMn3O2_4990.yaml,2.0,1.1547005383792515
LLaMA2-70B,llama2_70B_1.0_0.7_KSn3_4033.yaml_relaxed.cif,0.9553796,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KSn3_4033.yaml_relaxed.cif,-0.19728157,llama2_70B_1.0_0.7_KSn3_4033.yaml,5.75,2.48746859276655
LLaMA2-70B,llama2_70B_1.0_0.7_Dy3NiO6_3969.yaml_relaxed.cif,0.99747634,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy3NiO6_3969.yaml_relaxed.cif,-3.1034477,llama2_70B_1.0_0.7_Dy3NiO6_3969.yaml,3.2,2.08806130178211
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2CdSnCl6_4969.yaml_relaxed.cif,0.9989283,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2CdSnCl6_4969.yaml_relaxed.cif,-1.8243464,llama2_70B_1.0_0.7_Cs2CdSnCl6_4969.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_GdMn3Ge2_4316.yaml_relaxed.cif,-0.001709111,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdMn3Ge2_4316.yaml_relaxed.cif,0.14469817,llama2_70B_1.0_0.7_GdMn3Ge2_4316.yaml,3.8333333333333335,2.793842435706702
LLaMA2-70B,llama2_70B_1.0_0.7_KCN_4822.yaml_relaxed.cif,0.0024253651,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KCN_4822.yaml_relaxed.cif,2.460405,llama2_70B_1.0_0.7_KCN_4822.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_0.7_KZrF3_3898.yaml_relaxed.cif,0.99903524,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KZrF3_3898.yaml_relaxed.cif,-2.893854,llama2_70B_1.0_0.7_KZrF3_3898.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_1.0_0.7_Ca2Ga(RhO2)4_4491.yaml_relaxed.cif,0.99820447,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ca2Ga(RhO2)4_4491.yaml_relaxed.cif,-1.8070506,llama2_70B_1.0_0.7_Ca2Ga(RhO2)4_4491.yaml,3.533333333333333,1.2036980056845192
LLaMA2-70B,llama2_70B_1.0_0.7_La2GaO4_4575.yaml_relaxed.cif,0.9996127,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2GaO4_4575.yaml_relaxed.cif,-3.3209834,llama2_70B_1.0_0.7_La2GaO4_4575.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_GdSb3_4685.yaml_relaxed.cif,5.3346157e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdSb3_4685.yaml_relaxed.cif,-0.47130316,llama2_70B_1.0_0.7_GdSb3_4685.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2LiCdBr6_3863.yaml_relaxed.cif,-0.0038166717,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2LiCdBr6_3863.yaml_relaxed.cif,-1.4619501,llama2_70B_1.0_0.7_K2LiCdBr6_3863.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Gd2GaSn_4993.yaml_relaxed.cif,8.0525875e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd2GaSn_4993.yaml_relaxed.cif,-0.73877704,llama2_70B_1.0_0.7_Gd2GaSn_4993.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_KPbBr3_4219.yaml_relaxed.cif,0.99697566,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KPbBr3_4219.yaml_relaxed.cif,-1.0886511,llama2_70B_1.0_0.7_KPbBr3_4219.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_HfAl4_4876.yaml_relaxed.cif,0.0013309941,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HfAl4_4876.yaml_relaxed.cif,-0.30836678,llama2_70B_1.0_0.7_HfAl4_4876.yaml,8.6,3.4985711369071804
LLaMA2-70B,llama2_70B_1.0_0.7_K2MnCuF6_4448.yaml_relaxed.cif,0.0020379648,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2MnCuF6_4448.yaml_relaxed.cif,-2.7051518,llama2_70B_1.0_0.7_K2MnCuF6_4448.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Cu2SeS_4236.yaml_relaxed.cif,-0.0015117899,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cu2SeS_4236.yaml_relaxed.cif,-0.34883916,llama2_70B_1.0_0.7_Cu2SeS_4236.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiCdF6_4862.yaml_relaxed.cif,1.0042901,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiCdF6_4862.yaml_relaxed.cif,-1.8688302,llama2_70B_1.0_0.7_LiCdF6_4862.yaml,3.0,1.3228756555322954
LLaMA2-70B,llama2_70B_1.0_0.7_K2TlSnF6_4176.yaml_relaxed.cif,0.9986497,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2TlSnF6_4176.yaml_relaxed.cif,-2.7341335,llama2_70B_1.0_0.7_K2TlSnF6_4176.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_Eu2AlO3_4845.yaml_relaxed.cif,0.0036714524,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu2AlO3_4845.yaml_relaxed.cif,-2.9749486,llama2_70B_1.0_0.7_Eu2AlO3_4845.yaml,1.8333333333333333,0.8975274678557508
LLaMA2-70B,llama2_70B_1.0_0.7_Li2CuS2_4718.yaml_relaxed.cif,0.9992441,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li2CuS2_4718.yaml_relaxed.cif,-1.067333,llama2_70B_1.0_0.7_Li2CuS2_4718.yaml,4.2,0.39999999999999997
LLaMA2-70B,llama2_70B_1.0_0.7_Cs3RuO_3841.yaml_relaxed.cif,0.018376613,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3RuO_3841.yaml_relaxed.cif,0.044594675,llama2_70B_1.0_0.7_Cs3RuO_3841.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_ErCu_4414.yaml_relaxed.cif,-0.0001899451,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErCu_4414.yaml_relaxed.cif,-0.25067693,llama2_70B_1.0_0.7_ErCu_4414.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Li2NbVO6_4349.yaml_relaxed.cif,1.0007656,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li2NbVO6_4349.yaml_relaxed.cif,-2.6500673,llama2_70B_1.0_0.7_Li2NbVO6_4349.yaml,2.7,1.7916472867168918
LLaMA2-70B,llama2_70B_1.0_0.7_ErSeCl2_4824.yaml_relaxed.cif,0.0062420107,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErSeCl2_4824.yaml_relaxed.cif,-1.4214354,llama2_70B_1.0_0.7_ErSeCl2_4824.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2PdO4_3887.yaml_relaxed.cif,1.0002855,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2PdO4_3887.yaml_relaxed.cif,-1.8348063,llama2_70B_1.0_0.7_Ba2PdO4_3887.yaml,2.5714285714285716,1.840585532389304
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2CoO4_4978.yaml_relaxed.cif,0.99888146,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2CoO4_4978.yaml_relaxed.cif,-1.8474706,llama2_70B_1.0_0.7_Ba2CoO4_4978.yaml,2.5,1.546886273407694
LLaMA2-70B,llama2_70B_1.0_0.7_EuNi3_4166.yaml_relaxed.cif,-0.0014227293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_EuNi3_4166.yaml_relaxed.cif,-0.07002263,llama2_70B_1.0_0.7_EuNi3_4166.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_La3Zn_4013.yaml_relaxed.cif,-0.0012791716,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La3Zn_4013.yaml_relaxed.cif,-0.050560683,llama2_70B_1.0_0.7_La3Zn_4013.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Eu12Ga13_4841.yaml_relaxed.cif,-0.0011154562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu12Ga13_4841.yaml_relaxed.cif,-0.54513806,llama2_70B_1.0_0.7_Eu12Ga13_4841.yaml,4.08,1.8956792977716457
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2MnWO6_4873.yaml_relaxed.cif,0.99942434,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2MnWO6_4873.yaml_relaxed.cif,-2.9963334,llama2_70B_1.0_0.7_Dy2MnWO6_4873.yaml,4.0,1.1832159566199232
LLaMA2-70B,llama2_70B_1.0_0.7_ErNi2Sn_4227.yaml_relaxed.cif,0.0003983304,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErNi2Sn_4227.yaml_relaxed.cif,-0.5247527,llama2_70B_1.0_0.7_ErNi2Sn_4227.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_GdMnGa2_4436.yaml_relaxed.cif,-0.001485914,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdMnGa2_4436.yaml_relaxed.cif,-0.4588961,llama2_70B_1.0_0.7_GdMnGa2_4436.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_1.0_0.7_EuBi_4775.yaml_relaxed.cif,-0.0011303015,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_EuBi_4775.yaml_relaxed.cif,-0.66118455,llama2_70B_1.0_0.7_EuBi_4775.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2MnSO6_4652.yaml_relaxed.cif,0.99897623,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2MnSO6_4652.yaml_relaxed.cif,-1.4354815,llama2_70B_1.0_0.7_Cs2MnSO6_4652.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_K3InO6_4727.yaml_relaxed.cif,0.99805856,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3InO6_4727.yaml_relaxed.cif,-1.448588,llama2_70B_1.0_0.7_K3InO6_4727.yaml,2.3,1.8466185312619385
LLaMA2-70B,llama2_70B_1.0_0.7_CsNiO3_4556.yaml_relaxed.cif,1.0002496,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsNiO3_4556.yaml_relaxed.cif,-0.79732466,llama2_70B_1.0_0.7_CsNiO3_4556.yaml,3.4,3.0066592756745814
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2GaW_4066.yaml_relaxed.cif,0.00080167875,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2GaW_4066.yaml_relaxed.cif,0.76286805,llama2_70B_1.0_0.7_Mg2GaW_4066.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K3TaO4_3795.yaml_relaxed.cif,0.9973401,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3TaO4_3795.yaml_relaxed.cif,-2.6532817,llama2_70B_1.0_0.7_K3TaO4_3795.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_CsSb4_3877.yaml_relaxed.cif,0.99544275,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsSb4_3877.yaml_relaxed.cif,-0.27925473,llama2_70B_1.0_0.7_CsSb4_3877.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_1.0_0.7_Hf3GaN_3805.yaml_relaxed.cif,-0.0009827279,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf3GaN_3805.yaml_relaxed.cif,-0.99277854,llama2_70B_1.0_0.7_Hf3GaN_3805.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Cu2SnO4_4093.yaml_relaxed.cif,0.0009163283,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cu2SnO4_4093.yaml_relaxed.cif,-1.2373946,llama2_70B_1.0_0.7_Cu2SnO4_4093.yaml,3.142857142857143,0.9147320339189784
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LLaMA2-70B,llama2_70B_1.0_0.7_Gd4Co_4326.yaml_relaxed.cif,-0.001175113,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd4Co_4326.yaml_relaxed.cif,0.34039816,llama2_70B_1.0_0.7_Gd4Co_4326.yaml,5.0,1.5491933384829668
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2AuCl6_4142.yaml_relaxed.cif,0.008845594,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2AuCl6_4142.yaml_relaxed.cif,-1.5400794,llama2_70B_1.0_0.7_Cs2AuCl6_4142.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_1.0_0.7_DyCdPt2_4007.yaml_relaxed.cif,-0.00106683,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyCdPt2_4007.yaml_relaxed.cif,-0.80970705,llama2_70B_1.0_0.7_DyCdPt2_4007.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_BRu3_4418.yaml_relaxed.cif,-0.0025250688,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BRu3_4418.yaml_relaxed.cif,0.3036643,llama2_70B_1.0_0.7_BRu3_4418.yaml,5.0,2.1213203435596424
LLaMA2-70B,llama2_70B_1.0_0.7_Hf(CuO2)3_4968.yaml_relaxed.cif,0.0008590445,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf(CuO2)3_4968.yaml_relaxed.cif,-1.6994523,llama2_70B_1.0_0.7_Hf(CuO2)3_4968.yaml,3.3,1.4177446878757827
LLaMA2-70B,llama2_70B_1.0_0.7_Gd3Ga2_3865.yaml_relaxed.cif,-0.00050311536,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd3Ga2_3865.yaml_relaxed.cif,0.80796564,llama2_70B_1.0_0.7_Gd3Ga2_3865.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K3MnO5_3831.yaml_relaxed.cif,0.00060369074,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3MnO5_3831.yaml_relaxed.cif,-1.3897105,llama2_70B_1.0_0.7_K3MnO5_3831.yaml,3.6666666666666665,2.494438257849294
LLaMA2-70B,llama2_70B_1.0_0.7_K3Zn_4401.yaml_relaxed.cif,-0.0020440258,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3Zn_4401.yaml_relaxed.cif,0.107222915,llama2_70B_1.0_0.7_K3Zn_4401.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_HfCoC2_4367.yaml_relaxed.cif,-0.0014479049,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HfCoC2_4367.yaml_relaxed.cif,-0.25330317,llama2_70B_1.0_0.7_HfCoC2_4367.yaml,3.25,1.0897247358851685
LLaMA2-70B,llama2_70B_1.0_0.7_Ho3TlO_4606.yaml_relaxed.cif,-0.00046563148,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho3TlO_4606.yaml_relaxed.cif,-1.5112193,llama2_70B_1.0_0.7_Ho3TlO_4606.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Cs3RuF3_4446.yaml_relaxed.cif,0.0020472594,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3RuF3_4446.yaml_relaxed.cif,-1.7959716,llama2_70B_1.0_0.7_Cs3RuF3_4446.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_0.7_Ce3MnO4_4291.yaml_relaxed.cif,-0.00065872073,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce3MnO4_4291.yaml_relaxed.cif,-2.9799361,llama2_70B_1.0_0.7_Ce3MnO4_4291.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_KPbF3_4347.yaml_relaxed.cif,0.99628496,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KPbF3_4347.yaml_relaxed.cif,-2.7741141,llama2_70B_1.0_0.7_KPbF3_4347.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_CsGdF3_4408.yaml_relaxed.cif,0.01144081,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsGdF3_4408.yaml_relaxed.cif,-3.4795156,llama2_70B_1.0_0.7_CsGdF3_4408.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_HoOF_4213.yaml_relaxed.cif,1.0010545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HoOF_4213.yaml_relaxed.cif,-4.267347,llama2_70B_1.0_0.7_HoOF_4213.yaml,5.333333333333333,1.885618083164127
LLaMA2-70B,llama2_70B_0.7_1.0_Zr2CuIr_2877.yaml_relaxed.cif,-0.00023458153,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr2CuIr_2877.yaml_relaxed.cif,-0.5771136,llama2_70B_0.7_1.0_Zr2CuIr_2877.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2CuSnS6_4814.yaml_relaxed.cif,0.0017436855,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2CuSnS6_4814.yaml_relaxed.cif,-0.9640511,llama2_70B_1.0_0.7_Mg2CuSnS6_4814.yaml,3.4,2.244994432064365
LLaMA2-70B,llama2_70B_0.7_1.0_Zr3WO6_3284.yaml_relaxed.cif,1.0004289,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr3WO6_3284.yaml_relaxed.cif,-2.7593772,llama2_70B_0.7_1.0_Zr3WO6_3284.yaml,4.1,0.7
LLaMA2-70B,llama2_70B_1.0_0.7_Li2ZnSn_4135.yaml_relaxed.cif,-0.0013980567,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li2ZnSn_4135.yaml_relaxed.cif,-0.30893418,llama2_70B_1.0_0.7_Li2ZnSn_4135.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Li2AlAu_4744.yaml_relaxed.cif,-0.0024733804,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li2AlAu_4744.yaml_relaxed.cif,-0.42630497,llama2_70B_1.0_0.7_Li2AlAu_4744.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2PtAu_4663.yaml_relaxed.cif,-0.0011883602,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2PtAu_4663.yaml_relaxed.cif,-0.1128951,llama2_70B_1.0_0.7_Cs2PtAu_4663.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_HoTmRh2_3813.yaml_relaxed.cif,-0.00081441924,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HoTmRh2_3813.yaml_relaxed.cif,-0.944445,llama2_70B_1.0_0.7_HoTmRh2_3813.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Gd2ZnIr_4151.yaml_relaxed.cif,-0.00012828037,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd2ZnIr_4151.yaml_relaxed.cif,-0.59233683,llama2_70B_1.0_0.7_Gd2ZnIr_4151.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_CdGaO3_4026.yaml_relaxed.cif,0.00044689327,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CdGaO3_4026.yaml_relaxed.cif,-1.369826,llama2_70B_1.0_0.7_CdGaO3_4026.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_ErCd3_4633.yaml_relaxed.cif,-0.0015870854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErCd3_4633.yaml_relaxed.cif,-0.2862451,llama2_70B_1.0_0.7_ErCd3_4633.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2V3O6_4084.yaml_relaxed.cif,0.9989159,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2V3O6_4084.yaml_relaxed.cif,-2.2307866,llama2_70B_1.0_0.7_K2V3O6_4084.yaml,2.8181818181818183,1.1922615498730909
LLaMA2-70B,llama2_70B_1.0_0.7_K2HgSbCl6_3899.yaml_relaxed.cif,0.002280403,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2HgSbCl6_3899.yaml_relaxed.cif,-1.6611962,llama2_70B_1.0_0.7_K2HgSbCl6_3899.yaml,3.2,1.9390719429665317
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LLaMA2-70B,llama2_70B_1.0_0.7_La2ZnCd_4865.yaml_relaxed.cif,-0.00068945065,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2ZnCd_4865.yaml_relaxed.cif,-0.31017724,llama2_70B_1.0_0.7_La2ZnCd_4865.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Eu2CuSe3_3761.yaml_relaxed.cif,-0.0029584393,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu2CuSe3_3761.yaml_relaxed.cif,-1.749325,llama2_70B_1.0_0.7_Eu2CuSe3_3761.yaml,3.6666666666666665,2.3570226039551585
LLaMA2-70B,llama2_70B_1.0_0.7_CeCuO2_3833.yaml_relaxed.cif,0.998412,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CeCuO2_3833.yaml_relaxed.cif,-2.5936728,llama2_70B_1.0_0.7_CeCuO2_3833.yaml,2.375,1.1110243021644486
LLaMA2-70B,llama2_70B_1.0_0.7_Ce2NiSn_4279.yaml_relaxed.cif,0.00010574609,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce2NiSn_4279.yaml_relaxed.cif,-0.46715194,llama2_70B_1.0_0.7_Ce2NiSn_4279.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_Dy3AlN4_4909.yaml_relaxed.cif,0.9992744,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy3AlN4_4909.yaml_relaxed.cif,-1.7366655,llama2_70B_1.0_0.7_Dy3AlN4_4909.yaml,2.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_HoSe_3947.yaml_relaxed.cif,-0.0022013485,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HoSe_3947.yaml_relaxed.cif,-1.9414492,llama2_70B_1.0_0.7_HoSe_3947.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Hf3TiC_4239.yaml_relaxed.cif,-0.0010678992,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf3TiC_4239.yaml_relaxed.cif,-0.44575357,llama2_70B_1.0_0.7_Hf3TiC_4239.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Hf3Au2_4208.yaml_relaxed.cif,-0.000357233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf3Au2_4208.yaml_relaxed.cif,0.8302541,llama2_70B_1.0_0.7_Hf3Au2_4208.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_LaTiO4_4576.yaml_relaxed.cif,0.99871993,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaTiO4_4576.yaml_relaxed.cif,-3.36151,llama2_70B_1.0_0.7_LaTiO4_4576.yaml,2.1666666666666665,1.8633899812498251
LLaMA2-70B,llama2_70B_1.0_0.7_K3PO_4907.yaml_relaxed.cif,-0.0013960302,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3PO_4907.yaml_relaxed.cif,-0.90793204,llama2_70B_1.0_0.7_K3PO_4907.yaml,4.0,2.756809750418044
LLaMA2-70B,llama2_70B_1.0_0.7_DyMnO4_4086.yaml_relaxed.cif,0.9992572,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyMnO4_4086.yaml_relaxed.cif,-2.1802151,llama2_70B_1.0_0.7_DyMnO4_4086.yaml,2.3333333333333335,1.5986105077709065
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2GaPbCl6_4077.yaml_relaxed.cif,-0.002438262,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2GaPbCl6_4077.yaml_relaxed.cif,-1.8617251,llama2_70B_1.0_0.7_Cs2GaPbCl6_4077.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_BaCu3_3879.yaml_relaxed.cif,-0.00030669197,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaCu3_3879.yaml_relaxed.cif,0.008188784,llama2_70B_1.0_0.7_BaCu3_3879.yaml,4.0,1.224744871391589
LLaMA2-70B,llama2_70B_1.0_0.7_KGa2_4222.yaml_relaxed.cif,-0.0030483566,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KGa2_4222.yaml_relaxed.cif,-0.21083413,llama2_70B_1.0_0.7_KGa2_4222.yaml,5.5,2.140872096444188
LLaMA2-70B,llama2_70B_1.0_0.7_Eu3B2_4598.yaml_relaxed.cif,-0.0005856678,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu3B2_4598.yaml_relaxed.cif,-0.113372415,llama2_70B_1.0_0.7_Eu3B2_4598.yaml,5.2,3.4292856398964493
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LLaMA2-70B,llama2_70B_1.0_0.7_CuPO2_4169.yaml_relaxed.cif,0.0007525608,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CuPO2_4169.yaml_relaxed.cif,-1.0912045,llama2_70B_1.0_0.7_CuPO2_4169.yaml,1.6875,0.6817945071647321
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LLaMA2-70B,llama2_70B_1.0_0.7_K3MnO4_4622.yaml_relaxed.cif,0.99937594,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3MnO4_4622.yaml_relaxed.cif,-1.7935041,llama2_70B_1.0_0.7_K3MnO4_4622.yaml,2.75,1.8540496217739157
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2HgCl6_4001.yaml_relaxed.cif,1.000097,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2HgCl6_4001.yaml_relaxed.cif,-1.6505988,llama2_70B_1.0_0.7_Cs2HgCl6_4001.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_1.0_0.7_CdSb6_4625.yaml_relaxed.cif,-0.0005307421,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CdSb6_4625.yaml_relaxed.cif,-0.098471865,llama2_70B_1.0_0.7_CdSb6_4625.yaml,5.142857142857143,1.124858267715973
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LLaMA2-70B,llama2_70B_1.0_0.7_Eu2GaSn2_4766.yaml_relaxed.cif,0.0011179037,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu2GaSn2_4766.yaml_relaxed.cif,-0.6973909,llama2_70B_1.0_0.7_Eu2GaSn2_4766.yaml,3.5,1.6278820596099706
LLaMA2-70B,llama2_70B_1.0_0.7_LiHf3_4128.yaml_relaxed.cif,-0.0014011674,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiHf3_4128.yaml_relaxed.cif,0.466728,llama2_70B_1.0_0.7_LiHf3_4128.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Eu3Cu_4310.yaml_relaxed.cif,-0.0030550733,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu3Cu_4310.yaml_relaxed.cif,-0.0102413,llama2_70B_1.0_0.7_Eu3Cu_4310.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LaFeO2_4524.yaml_relaxed.cif,0.9991429,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaFeO2_4524.yaml_relaxed.cif,-2.5586495,llama2_70B_1.0_0.7_LaFeO2_4524.yaml,2.5,1.6583123951777
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LLaMA2-70B,llama2_70B_1.0_0.7_K3Xe_3760.yaml_relaxed.cif,-0.0031495467,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3Xe_3760.yaml_relaxed.cif,-0.29570055,llama2_70B_1.0_0.7_K3Xe_3760.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_HoNi4_4146.yaml_relaxed.cif,-5.441159e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HoNi4_4146.yaml_relaxed.cif,0.17167723,llama2_70B_1.0_0.7_HoNi4_4146.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_Hf2PdRu_3785.yaml_relaxed.cif,0.00030145794,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf2PdRu_3785.yaml_relaxed.cif,-0.7412822,llama2_70B_1.0_0.7_Hf2PdRu_3785.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_CoNi3O4_3821.yaml_relaxed.cif,1.0029234,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CoNi3O4_3821.yaml_relaxed.cif,-0.9494728,llama2_70B_1.0_0.7_CoNi3O4_3821.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Ba3W_3787.yaml_relaxed.cif,-0.0008706413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba3W_3787.yaml_relaxed.cif,0.8647244,llama2_70B_1.0_0.7_Ba3W_3787.yaml,12.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_La3O4_4254.yaml_relaxed.cif,0.998032,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La3O4_4254.yaml_relaxed.cif,-3.7268364,llama2_70B_1.0_0.7_La3O4_4254.yaml,4.571428571428571,0.9035079029052514
LLaMA2-70B,llama2_70B_1.0_0.7_KInS3_4430.yaml_relaxed.cif,0.9955623,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KInS3_4430.yaml_relaxed.cif,-0.95833933,llama2_70B_1.0_0.7_KInS3_4430.yaml,4.2,2.85657137141714
LLaMA2-70B,llama2_70B_0.7_1.0_Zr4Ni_2651.yaml_relaxed.cif,9.820238e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr4Ni_2651.yaml_relaxed.cif,-0.15934123,llama2_70B_0.7_1.0_Zr4Ni_2651.yaml,3.8,2.6570660511172846
LLaMA2-70B,llama2_70B_1.0_0.7_La2CdRu_4048.yaml_relaxed.cif,-0.0004752651,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2CdRu_4048.yaml_relaxed.cif,-0.16653147,llama2_70B_1.0_0.7_La2CdRu_4048.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2NdYO6_4552.yaml_relaxed.cif,-0.0009925589,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2NdYO6_4552.yaml_relaxed.cif,-2.2867532,llama2_70B_1.0_0.7_K2NdYO6_4552.yaml,3.4,1.7435595774162693
LLaMA2-70B,llama2_70B_1.0_0.7_LiCdO3_4425.yaml_relaxed.cif,0.9990332,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiCdO3_4425.yaml_relaxed.cif,-1.2082543,llama2_70B_1.0_0.7_LiCdO3_4425.yaml,2.2,0.9273618495495703
LLaMA2-70B,llama2_70B_0.7_1.0_ZrF2_2578.yaml_relaxed.cif,0.00026664138,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrF2_2578.yaml_relaxed.cif,-2.7667978,llama2_70B_0.7_1.0_ZrF2_2578.yaml,4.666666666666667,1.49071198499986
LLaMA2-70B,llama2_70B_1.0_0.7_Cs3Ru_4277.yaml_relaxed.cif,-0.00088961795,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3Ru_4277.yaml_relaxed.cif,1.2404312,llama2_70B_1.0_0.7_Cs3Ru_4277.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2CdSnO6_4567.yaml_relaxed.cif,1.0005082,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2CdSnO6_4567.yaml_relaxed.cif,-2.175473,llama2_70B_1.0_0.7_Mg2CdSnO6_4567.yaml,4.2,1.469693845669907
LLaMA2-70B,llama2_70B_1.0_0.7_CdHg_4214.yaml_relaxed.cif,-0.00075317174,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CdHg_4214.yaml_relaxed.cif,-0.04300286,llama2_70B_1.0_0.7_CdHg_4214.yaml,6.5,0.5
LLaMA2-70B,llama2_70B_1.0_0.7_KTaO2_4258.yaml_relaxed.cif,-0.0011253469,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KTaO2_4258.yaml_relaxed.cif,-1.090654,llama2_70B_1.0_0.7_KTaO2_4258.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_EuCoO2_4114.yaml_relaxed.cif,-0.002873022,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_EuCoO2_4114.yaml_relaxed.cif,-2.2425377,llama2_70B_1.0_0.7_EuCoO2_4114.yaml,2.75,0.9682458365518543
LLaMA2-70B,llama2_70B_1.0_0.7_EuSe_4609.yaml_relaxed.cif,-5.2452087e-06,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_EuSe_4609.yaml_relaxed.cif,-1.8561677,llama2_70B_1.0_0.7_EuSe_4609.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_BaRhO4_4784.yaml_relaxed.cif,0.9986391,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaRhO4_4784.yaml_relaxed.cif,-1.7728752,llama2_70B_1.0_0.7_BaRhO4_4784.yaml,2.6666666666666665,2.6246692913372702
LLaMA2-70B,llama2_70B_1.0_0.7_Ce2O5_4361.yaml_relaxed.cif,-0.0003856346,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce2O5_4361.yaml_relaxed.cif,-3.0020945,llama2_70B_1.0_0.7_Ce2O5_4361.yaml,2.642857142857143,1.0424656799518874
LLaMA2-70B,llama2_70B_1.0_0.7_KPPt_4334.yaml_relaxed.cif,-0.001467187,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KPPt_4334.yaml_relaxed.cif,0.14038447,llama2_70B_1.0_0.7_KPPt_4334.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2SbAuO6_4504.yaml_relaxed.cif,0.99801636,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2SbAuO6_4504.yaml_relaxed.cif,-2.1769867,llama2_70B_1.0_0.7_Ba2SbAuO6_4504.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2P7_4047.yaml_relaxed.cif,1.0000842,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2P7_4047.yaml_relaxed.cif,-0.6187819,llama2_70B_1.0_0.7_Dy2P7_4047.yaml,3.1666666666666665,2.034425935955617
LLaMA2-70B,llama2_70B_1.0_0.7_CdPtO2_4370.yaml_relaxed.cif,-0.003762532,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CdPtO2_4370.yaml_relaxed.cif,-0.6144867,llama2_70B_1.0_0.7_CdPtO2_4370.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiMn2Sb_4965.yaml_relaxed.cif,-0.0010824278,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiMn2Sb_4965.yaml_relaxed.cif,0.08258808,llama2_70B_1.0_0.7_LiMn2Sb_4965.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2Au_4647.yaml_relaxed.cif,-0.0016241148,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2Au_4647.yaml_relaxed.cif,-0.28047666,llama2_70B_1.0_0.7_K2Au_4647.yaml,6.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2MnCuO6_4522.yaml_relaxed.cif,-0.0016839728,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2MnCuO6_4522.yaml_relaxed.cif,-2.049591,llama2_70B_1.0_0.7_Ba2MnCuO6_4522.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2CdPb_4474.yaml_relaxed.cif,-0.0007063076,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2CdPb_4474.yaml_relaxed.cif,-0.035084248,llama2_70B_1.0_0.7_Mg2CdPb_4474.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_BaZnSn2_4078.yaml_relaxed.cif,-0.00036516413,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaZnSn2_4078.yaml_relaxed.cif,-0.46287504,llama2_70B_1.0_0.7_BaZnSn2_4078.yaml,6.0,2.449489742783178
LLaMA2-70B,llama2_70B_1.0_0.7_La(NiO3)2_3932.yaml_relaxed.cif,0.991974,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La(NiO3)2_3932.yaml_relaxed.cif,-1.4309313,llama2_70B_1.0_0.7_La(NiO3)2_3932.yaml,2.3333333333333335,1.3743685418725535
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LLaMA2-70B,llama2_70B_1.0_0.7_Mg2Ir_4995.yaml_relaxed.cif,0.0006539114,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2Ir_4995.yaml_relaxed.cif,-0.41007438,llama2_70B_1.0_0.7_Mg2Ir_4995.yaml,5.333333333333333,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_0.7_LiTlF6_4141.yaml_relaxed.cif,0.9992995,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiTlF6_4141.yaml_relaxed.cif,-2.059155,llama2_70B_1.0_0.7_LiTlF6_4141.yaml,2.5,1.7320508075688772
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LLaMA2-70B,llama2_70B_1.0_0.7_BaTaO2_4133.yaml_relaxed.cif,0.00086578727,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaTaO2_4133.yaml_relaxed.cif,-2.2226233,llama2_70B_1.0_0.7_BaTaO2_4133.yaml,2.375,0.8569568250501305
LLaMA2-70B,llama2_70B_1.0_0.7_La2ZnO2_4786.yaml_relaxed.cif,0.001941029,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2ZnO2_4786.yaml_relaxed.cif,-2.6657934,llama2_70B_1.0_0.7_La2ZnO2_4786.yaml,4.6,1.2
LLaMA2-70B,llama2_70B_1.0_0.7_HfGa_4340.yaml_relaxed.cif,-0.0007182136,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HfGa_4340.yaml_relaxed.cif,-0.48313513,llama2_70B_1.0_0.7_HfGa_4340.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2AlNi_4618.yaml_relaxed.cif,-0.000856407,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2AlNi_4618.yaml_relaxed.cif,-0.36106896,llama2_70B_1.0_0.7_Dy2AlNi_4618.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_CuNiO4_4840.yaml_relaxed.cif,-0.00016990677,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CuNiO4_4840.yaml_relaxed.cif,-0.6478943,llama2_70B_1.0_0.7_CuNiO4_4840.yaml,2.9166666666666665,1.6562172428626494
LLaMA2-70B,llama2_70B_1.0_0.7_DyMn2Pd_4987.yaml_relaxed.cif,-0.0017674416,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyMn2Pd_4987.yaml_relaxed.cif,-0.24450338,llama2_70B_1.0_0.7_DyMn2Pd_4987.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_K3BCl10_4599.yaml_relaxed.cif,1.0004463,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3BCl10_4599.yaml_relaxed.cif,-1.582716,llama2_70B_1.0_0.7_K3BCl10_4599.yaml,1.7857142857142858,0.7726181304565691
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2ZrNbO6_4012.yaml_relaxed.cif,-0.0013513044,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2ZrNbO6_4012.yaml_relaxed.cif,-3.4061258,llama2_70B_1.0_0.7_Ba2ZrNbO6_4012.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Ga3Pd_4102.yaml_relaxed.cif,-0.00039590523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ga3Pd_4102.yaml_relaxed.cif,-0.25719947,llama2_70B_1.0_0.7_Ga3Pd_4102.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cs3W_3755.yaml_relaxed.cif,-0.00020965189,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3W_3755.yaml_relaxed.cif,1.1488079,llama2_70B_1.0_0.7_Cs3W_3755.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2PdAu_4645.yaml_relaxed.cif,-0.000859499,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2PdAu_4645.yaml_relaxed.cif,-0.17264178,llama2_70B_1.0_0.7_K2PdAu_4645.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K3SbO6_4791.yaml_relaxed.cif,1.0017147,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3SbO6_4791.yaml_relaxed.cif,-1.5252906,llama2_70B_1.0_0.7_K3SbO6_4791.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_Eu2MnCd_4275.yaml_relaxed.cif,-0.0017776452,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu2MnCd_4275.yaml_relaxed.cif,0.21081752,llama2_70B_1.0_0.7_Eu2MnCd_4275.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiMn3O8_4098.yaml_relaxed.cif,0.9994993,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiMn3O8_4098.yaml_relaxed.cif,-1.5122219,llama2_70B_1.0_0.7_LiMn3O8_4098.yaml,2.5833333333333335,1.4976833963009524
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LLaMA2-70B,llama2_70B_1.0_0.7_CuSeO2_4267.yaml_relaxed.cif,-0.0033450052,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CuSeO2_4267.yaml_relaxed.cif,-0.8479172,llama2_70B_1.0_0.7_CuSeO2_4267.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ce2MnNiO6_4565.yaml_relaxed.cif,-0.0011087283,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce2MnNiO6_4565.yaml_relaxed.cif,-2.827673,llama2_70B_1.0_0.7_Ce2MnNiO6_4565.yaml,3.2,1.4696938456699067
LLaMA2-70B,llama2_70B_1.0_0.7_Dy3Cu2_4028.yaml_relaxed.cif,-4.0583313e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy3Cu2_4028.yaml_relaxed.cif,0.0051446855,llama2_70B_1.0_0.7_Dy3Cu2_4028.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_CsMnO3_4115.yaml_relaxed.cif,0.9997432,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsMnO3_4115.yaml_relaxed.cif,-1.386573,llama2_70B_1.0_0.7_CsMnO3_4115.yaml,2.9,2.118962010041709
LLaMA2-70B,llama2_70B_1.0_0.7_CeNiO2_4677.yaml_relaxed.cif,0.023825463,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CeNiO2_4677.yaml_relaxed.cif,-2.5459633,llama2_70B_1.0_0.7_CeNiO2_4677.yaml,3.25,1.479019945774904
LLaMA2-70B,llama2_70B_1.0_0.7_K2NaCuBr6_4719.yaml_relaxed.cif,-0.0011588112,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2NaCuBr6_4719.yaml_relaxed.cif,-1.3110235,llama2_70B_1.0_0.7_K2NaCuBr6_4719.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_CsPbCl2_4826.yaml_relaxed.cif,0.99856436,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsPbCl2_4826.yaml_relaxed.cif,-1.7921623,llama2_70B_1.0_0.7_CsPbCl2_4826.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_DySO4_4059.yaml_relaxed.cif,0.999632,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DySO4_4059.yaml_relaxed.cif,-2.606458,llama2_70B_1.0_0.7_DySO4_4059.yaml,2.3333333333333335,2.2110831935702664
LLaMA2-70B,llama2_70B_1.0_0.7_Gd2RhN_4189.yaml_relaxed.cif,-0.00082685053,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd2RhN_4189.yaml_relaxed.cif,-1.2389477,llama2_70B_1.0_0.7_Gd2RhN_4189.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_LiNd3_4224.yaml_relaxed.cif,-0.0010342747,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiNd3_4224.yaml_relaxed.cif,0.1826176,llama2_70B_1.0_0.7_LiNd3_4224.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LaCd2Sn_4649.yaml_relaxed.cif,-0.0005433038,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaCd2Sn_4649.yaml_relaxed.cif,-0.46016315,llama2_70B_1.0_0.7_LaCd2Sn_4649.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2MnCd_4866.yaml_relaxed.cif,-0.001943361,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2MnCd_4866.yaml_relaxed.cif,-0.044006094,llama2_70B_1.0_0.7_Dy2MnCd_4866.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zr2NO3_3481.yaml_relaxed.cif,0.9975406,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr2NO3_3481.yaml_relaxed.cif,-3.1716862,llama2_70B_0.7_1.0_Zr2NO3_3481.yaml,3.6666666666666665,1.1055415967851332
LLaMA2-70B,llama2_70B_1.0_0.7_K2CuO_4750.yaml_relaxed.cif,-4.4044107e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2CuO_4750.yaml_relaxed.cif,-0.6157024,llama2_70B_1.0_0.7_K2CuO_4750.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_1.0_0.7_Gd2CdGa_4759.yaml_relaxed.cif,-0.0007497817,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd2CdGa_4759.yaml_relaxed.cif,-0.52072257,llama2_70B_1.0_0.7_Gd2CdGa_4759.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2NiRh_4628.yaml_relaxed.cif,-0.0010837913,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2NiRh_4628.yaml_relaxed.cif,-0.6535403,llama2_70B_1.0_0.7_Dy2NiRh_4628.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2CuPdO6_3934.yaml_relaxed.cif,0.001357764,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2CuPdO6_3934.yaml_relaxed.cif,-1.7787004,llama2_70B_1.0_0.7_Ba2CuPdO6_3934.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_La(NiO2)2_3897.yaml_relaxed.cif,1.001351,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La(NiO2)2_3897.yaml_relaxed.cif,-1.9186374,llama2_70B_1.0_0.7_La(NiO2)2_3897.yaml,3.0714285714285716,1.3868919884962572
LLaMA2-70B,llama2_70B_1.0_0.7_GdHoCu2_4157.yaml_relaxed.cif,-0.00043298677,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdHoCu2_4157.yaml_relaxed.cif,-0.20389429,llama2_70B_1.0_0.7_GdHoCu2_4157.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zr2S3_3424.yaml_relaxed.cif,1.006617,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr2S3_3424.yaml_relaxed.cif,-1.93845,llama2_70B_0.7_1.0_Zr2S3_3424.yaml,4.25,1.0428326807307104
LLaMA2-70B,llama2_70B_1.0_0.7_K3GaO_4113.yaml_relaxed.cif,0.9963758,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3GaO_4113.yaml_relaxed.cif,-0.81217957,llama2_70B_1.0_0.7_K3GaO_4113.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_CsO3_4379.yaml_relaxed.cif,1.0005279,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsO3_4379.yaml_relaxed.cif,-1.0830086,llama2_70B_1.0_0.7_CsO3_4379.yaml,2.75,2.48746859276655
LLaMA2-70B,llama2_70B_1.0_0.7_CsPd4_4250.yaml_relaxed.cif,-7.2631985e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsPd4_4250.yaml_relaxed.cif,0.08575046,llama2_70B_1.0_0.7_CsPd4_4250.yaml,5.6,1.2
LLaMA2-70B,llama2_70B_1.0_0.7_LaMnO4_4352.yaml_relaxed.cif,0.99803317,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaMnO4_4352.yaml_relaxed.cif,-2.2414954,llama2_70B_1.0_0.7_LaMnO4_4352.yaml,2.0,1.2909944487358056
LLaMA2-70B,llama2_70B_1.0_0.7_K3Ni_4829.yaml_relaxed.cif,-0.0015562326,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3Ni_4829.yaml_relaxed.cif,0.6259804,llama2_70B_1.0_0.7_K3Ni_4829.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ba(PO2)2_4954.yaml_relaxed.cif,0.37805915,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba(PO2)2_4954.yaml_relaxed.cif,-2.0261045,llama2_70B_1.0_0.7_Ba(PO2)2_4954.yaml,3.2857142857142856,2.3733211036908783
LLaMA2-70B,llama2_70B_1.0_0.7_LiMn2OF8_3847.yaml_relaxed.cif,1.0001476,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiMn2OF8_3847.yaml_relaxed.cif,-2.328863,llama2_70B_1.0_0.7_LiMn2OF8_3847.yaml,2.4166666666666665,1.4409680388158819
LLaMA2-70B,llama2_70B_1.0_0.7_CdSnAu2_4046.yaml_relaxed.cif,0.0004611537,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CdSnAu2_4046.yaml_relaxed.cif,-0.089249894,llama2_70B_1.0_0.7_CdSnAu2_4046.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_CsIrO3_3950.yaml_relaxed.cif,-0.0017044842,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsIrO3_3950.yaml_relaxed.cif,-1.4531683,llama2_70B_1.0_0.7_CsIrO3_3950.yaml,2.4,1.3564659966250538
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LLaMA2-70B,llama2_70B_0.7_1.0_ZrTcC_2541.yaml_relaxed.cif,-0.000853274,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrTcC_2541.yaml_relaxed.cif,-0.57494754,llama2_70B_0.7_1.0_ZrTcC_2541.yaml,2.3333333333333335,1.8856180831641267
LLaMA2-70B,llama2_70B_1.0_0.7_LaCo4_4836.yaml_relaxed.cif,-0.002689384,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaCo4_4836.yaml_relaxed.cif,0.027544737,llama2_70B_1.0_0.7_LaCo4_4836.yaml,5.6,1.4628738838327793
LLaMA2-70B,llama2_70B_1.0_0.7_K3CuBr6_3905.yaml_relaxed.cif,0.9978969,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3CuBr6_3905.yaml_relaxed.cif,-1.4598686,llama2_70B_1.0_0.7_K3CuBr6_3905.yaml,3.4,2.3748684174075834
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2CdGa_3983.yaml_relaxed.cif,-0.0012763143,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2CdGa_3983.yaml_relaxed.cif,-0.4614975,llama2_70B_1.0_0.7_Dy2CdGa_3983.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2NbBrO6_4897.yaml_relaxed.cif,0.9986042,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2NbBrO6_4897.yaml_relaxed.cif,-2.0181124,llama2_70B_1.0_0.7_K2NbBrO6_4897.yaml,3.3,3.74299345444258
LLaMA2-70B,llama2_70B_1.0_0.7_Li2MnCoO6_4634.yaml_relaxed.cif,0.0023344755,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li2MnCoO6_4634.yaml_relaxed.cif,-1.5235474,llama2_70B_1.0_0.7_Li2MnCoO6_4634.yaml,3.0,1.5491933384829668
LLaMA2-70B,llama2_70B_0.7_1.0_ZrU3_3463.yaml_relaxed.cif,0.0019776449,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrU3_3463.yaml_relaxed.cif,0.5803921,llama2_70B_0.7_1.0_ZrU3_3463.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_GdYZn2_4485.yaml_relaxed.cif,-0.001300104,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdYZn2_4485.yaml_relaxed.cif,-0.35714406,llama2_70B_1.0_0.7_GdYZn2_4485.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_CsZnF3_4234.yaml_relaxed.cif,1.000061,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsZnF3_4234.yaml_relaxed.cif,-2.7501678,llama2_70B_1.0_0.7_CsZnF3_4234.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K3H_4262.yaml_relaxed.cif,0.9850589,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3H_4262.yaml_relaxed.cif,0.08820701,llama2_70B_1.0_0.7_K3H_4262.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K3RbF6_4158.yaml_relaxed.cif,0.99952817,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3RbF6_4158.yaml_relaxed.cif,-2.4087405,llama2_70B_1.0_0.7_K3RbF6_4158.yaml,4.8,0.9797958971132713
LLaMA2-70B,llama2_70B_1.0_0.7_ErAl2_4249.yaml_relaxed.cif,-0.00013009459,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErAl2_4249.yaml_relaxed.cif,-0.5168918,llama2_70B_1.0_0.7_ErAl2_4249.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_1.0_0.7_KSnCl3_4802.yaml_relaxed.cif,1.000293,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KSnCl3_4802.yaml_relaxed.cif,-1.7524266,llama2_70B_1.0_0.7_KSnCl3_4802.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Hf3Mg_4849.yaml_relaxed.cif,0.0008097291,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf3Mg_4849.yaml_relaxed.cif,0.22116861,llama2_70B_1.0_0.7_Hf3Mg_4849.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zr3NbC_3240.yaml_relaxed.cif,0.000145562,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr3NbC_3240.yaml_relaxed.cif,-0.35434413,llama2_70B_0.7_1.0_Zr3NbC_3240.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_K2ZnCuF6_4341.yaml_relaxed.cif,-0.0019501001,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2ZnCuF6_4341.yaml_relaxed.cif,-2.5975018,llama2_70B_1.0_0.7_K2ZnCuF6_4341.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K3Se_4457.yaml_relaxed.cif,0.99622095,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3Se_4457.yaml_relaxed.cif,-0.8915882,llama2_70B_1.0_0.7_K3Se_4457.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cd4Se3_3978.yaml_relaxed.cif,0.9985987,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cd4Se3_3978.yaml_relaxed.cif,-0.6044179,llama2_70B_1.0_0.7_Cd4Se3_3978.yaml,3.857142857142857,0.6388765649999398
LLaMA2-70B,llama2_70B_1.0_0.7_K2PS2_4440.yaml_relaxed.cif,1.0002235,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2PS2_4440.yaml_relaxed.cif,-1.1700727,llama2_70B_1.0_0.7_K2PS2_4440.yaml,2.4,1.1135528725660044
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2AgPbF6_4235.yaml_relaxed.cif,0.8931935,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2AgPbF6_4235.yaml_relaxed.cif,-2.4847214,llama2_70B_1.0_0.7_Cs2AgPbF6_4235.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Hf3NbN_3842.yaml_relaxed.cif,-0.0005540177,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf3NbN_3842.yaml_relaxed.cif,-0.7424785,llama2_70B_1.0_0.7_Hf3NbN_3842.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_La(NiPt)2_4587.yaml_relaxed.cif,-0.00034943968,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La(NiPt)2_4587.yaml_relaxed.cif,-0.6865281,llama2_70B_1.0_0.7_La(NiPt)2_4587.yaml,5.2,1.469693845669907
LLaMA2-70B,llama2_70B_1.0_0.7_K2TaO2_3762.yaml_relaxed.cif,0.9988487,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2TaO2_3762.yaml_relaxed.cif,-1.8386961,llama2_70B_1.0_0.7_K2TaO2_3762.yaml,2.4,1.3564659966250538
LLaMA2-70B,llama2_70B_1.0_0.7_BaPdF3_3828.yaml_relaxed.cif,-0.0017445385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaPdF3_3828.yaml_relaxed.cif,-2.7117991,llama2_70B_1.0_0.7_BaPdF3_3828.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_0.7_1.0_ZnPt3_3622.yaml_relaxed.cif,-0.00092093274,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZnPt3_3622.yaml_relaxed.cif,-0.3467412,llama2_70B_0.7_1.0_ZnPt3_3622.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K3Ta_4803.yaml_relaxed.cif,-0.0021822825,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3Ta_4803.yaml_relaxed.cif,1.564815,llama2_70B_1.0_0.7_K3Ta_4803.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ho(NiSn)2_4629.yaml_relaxed.cif,0.0006382875,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho(NiSn)2_4629.yaml_relaxed.cif,-0.47365144,llama2_70B_1.0_0.7_Ho(NiSn)2_4629.yaml,5.6,2.8705400188814645
LLaMA2-70B,llama2_70B_0.7_1.0_ZnSn4O9_3529.yaml_relaxed.cif,0.99913704,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZnSn4O9_3529.yaml_relaxed.cif,-1.3402517,llama2_70B_0.7_1.0_ZnSn4O9_3529.yaml,2.5714285714285716,1.3477115902938006
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2TiMnCl6_4988.yaml_relaxed.cif,1.002827,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2TiMnCl6_4988.yaml_relaxed.cif,-1.9955478,llama2_70B_1.0_0.7_Cs2TiMnCl6_4988.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2CuCl6_4717.yaml_relaxed.cif,0.9991758,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2CuCl6_4717.yaml_relaxed.cif,-1.5711193,llama2_70B_1.0_0.7_Cs2CuCl6_4717.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_1.0_0.7_Ho2CdGa_3791.yaml_relaxed.cif,-0.0010060854,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho2CdGa_3791.yaml_relaxed.cif,-0.45928967,llama2_70B_1.0_0.7_Ho2CdGa_3791.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ce3Sn2_3964.yaml_relaxed.cif,0.00029872358,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce3Sn2_3964.yaml_relaxed.cif,-0.37861168,llama2_70B_1.0_0.7_Ce3Sn2_3964.yaml,9.6,0.4898979485566356
LLaMA2-70B,llama2_70B_1.0_0.7_Dy3B8_4991.yaml_relaxed.cif,-0.0013320744,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy3B8_4991.yaml_relaxed.cif,-0.59464645,llama2_70B_1.0_0.7_Dy3B8_4991.yaml,4.181818181818182,2.16661368869327
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2MnPbF6_4073.yaml_relaxed.cif,1.0033585,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2MnPbF6_4073.yaml_relaxed.cif,-2.9315245,llama2_70B_1.0_0.7_Cs2MnPbF6_4073.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_CsK2Cl_4256.yaml_relaxed.cif,0.002690658,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsK2Cl_4256.yaml_relaxed.cif,-1.280817,llama2_70B_1.0_0.7_CsK2Cl_4256.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_1.0_0.7_LiGd_4459.yaml_relaxed.cif,-0.001156833,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiGd_4459.yaml_relaxed.cif,0.21066624,llama2_70B_1.0_0.7_LiGd_4459.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Hf2Se3_4708.yaml_relaxed.cif,-0.0065234452,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf2Se3_4708.yaml_relaxed.cif,-1.5426207,llama2_70B_1.0_0.7_Hf2Se3_4708.yaml,4.533333333333333,1.4079141387961918
LLaMA2-70B,llama2_70B_1.0_0.7_EuPdO3_4720.yaml_relaxed.cif,-0.0034525543,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_EuPdO3_4720.yaml_relaxed.cif,-2.0464373,llama2_70B_1.0_0.7_EuPdO3_4720.yaml,2.8,1.32664991614216
LLaMA2-70B,llama2_70B_1.0_0.7_Cs(WO)2_4492.yaml_relaxed.cif,0.003880389,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs(WO)2_4492.yaml_relaxed.cif,0.020440444,llama2_70B_1.0_0.7_Cs(WO)2_4492.yaml,3.6,0.8000000000000002
LLaMA2-70B,llama2_70B_1.0_0.7_CsSN_4682.yaml_relaxed.cif,0.0027041137,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsSN_4682.yaml_relaxed.cif,-0.2999521,llama2_70B_1.0_0.7_CsSN_4682.yaml,2.6666666666666665,0.9428090415820635
LLaMA2-70B,llama2_70B_1.0_0.7_Cs3ZnF8_4044.yaml_relaxed.cif,0.9985522,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3ZnF8_4044.yaml_relaxed.cif,-2.2936358,llama2_70B_1.0_0.7_Cs3ZnF8_4044.yaml,4.666666666666667,3.448026810929534
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LLaMA2-70B,llama2_70B_1.0_0.7_Li2TiW_3884.yaml_relaxed.cif,2.8662384e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li2TiW_3884.yaml_relaxed.cif,0.5411781,llama2_70B_1.0_0.7_Li2TiW_3884.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_GdAlN_3988.yaml_relaxed.cif,-0.0016923137,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdAlN_3988.yaml_relaxed.cif,-1.1292512,llama2_70B_1.0_0.7_GdAlN_3988.yaml,2.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Hf2Ti2O5_4921.yaml_relaxed.cif,-0.0013097115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf2Ti2O5_4921.yaml_relaxed.cif,-3.091353,llama2_70B_1.0_0.7_Hf2Ti2O5_4921.yaml,4.166666666666667,1.0671873729054748
LLaMA2-70B,llama2_70B_0.7_1.0_Zr3Mn_3330.yaml_relaxed.cif,0.0002880767,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr3Mn_3330.yaml_relaxed.cif,0.1280596,llama2_70B_0.7_1.0_Zr3Mn_3330.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2MnGaS6_4294.yaml_relaxed.cif,1.0000451,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2MnGaS6_4294.yaml_relaxed.cif,-1.0824527,llama2_70B_1.0_0.7_K2MnGaS6_4294.yaml,2.9,2.2561028345356955
LLaMA2-70B,llama2_70B_1.0_0.7_Er2MgNi_4944.yaml_relaxed.cif,-0.00050150976,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Er2MgNi_4944.yaml_relaxed.cif,-0.1576314,llama2_70B_1.0_0.7_Er2MgNi_4944.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_ZrIn2_3449.yaml_relaxed.cif,9.266287e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrIn2_3449.yaml_relaxed.cif,-0.2664348,llama2_70B_0.7_1.0_ZrIn2_3449.yaml,7.666666666666667,1.3743685418725535
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LLaMA2-70B,llama2_70B_1.0_0.7_KHgS3_4700.yaml_relaxed.cif,0.004053388,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KHgS3_4700.yaml_relaxed.cif,-0.48603842,llama2_70B_1.0_0.7_KHgS3_4700.yaml,3.6,1.9595917942265426
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LLaMA2-70B,llama2_70B_1.0_0.7_K2AlPd_4852.yaml_relaxed.cif,-0.00010661036,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2AlPd_4852.yaml_relaxed.cif,0.3319413,llama2_70B_1.0_0.7_K2AlPd_4852.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2TlI6_4110.yaml_relaxed.cif,0.9968667,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2TlI6_4110.yaml_relaxed.cif,-1.0663264,llama2_70B_1.0_0.7_Cs2TlI6_4110.yaml,2.6666666666666665,2.4944382578492945
LLaMA2-70B,llama2_70B_1.0_0.7_LaMn3Ga2_4537.yaml_relaxed.cif,-0.0021831095,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaMn3Ga2_4537.yaml_relaxed.cif,0.1799762,llama2_70B_1.0_0.7_LaMn3Ga2_4537.yaml,5.0,2.7688746209726918
LLaMA2-70B,llama2_70B_1.0_0.7_KMn3O5_4460.yaml_relaxed.cif,0.0012537353,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KMn3O5_4460.yaml_relaxed.cif,-1.8944423,llama2_70B_1.0_0.7_KMn3O5_4460.yaml,3.5,1.2583057392117916
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2CuWCl6_4946.yaml_relaxed.cif,0.0016255453,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2CuWCl6_4946.yaml_relaxed.cif,-1.5490303,llama2_70B_1.0_0.7_Cs2CuWCl6_4946.yaml,3.7,3.9761790704142084
LLaMA2-70B,llama2_70B_1.0_0.7_Cd4Ga_4338.yaml_relaxed.cif,-0.0011253208,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cd4Ga_4338.yaml_relaxed.cif,-0.04280609,llama2_70B_1.0_0.7_Cd4Ga_4338.yaml,10.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2SnO_4924.yaml_relaxed.cif,0.9988781,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2SnO_4924.yaml_relaxed.cif,-0.85385764,llama2_70B_1.0_0.7_K2SnO_4924.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_GdMn2Al_4167.yaml_relaxed.cif,-0.0019168109,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdMn2Al_4167.yaml_relaxed.cif,0.35330316,llama2_70B_1.0_0.7_GdMn2Al_4167.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ErMn3Si4_4136.yaml_relaxed.cif,-0.00020878017,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErMn3Si4_4136.yaml_relaxed.cif,-0.56561446,llama2_70B_1.0_0.7_ErMn3Si4_4136.yaml,6.25,1.3919410907075054
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2(NiO)3_3909.yaml_relaxed.cif,1.000632,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2(NiO)3_3909.yaml_relaxed.cif,-1.4963466,llama2_70B_1.0_0.7_Ba2(NiO)3_3909.yaml,2.5,1.224744871391589
LLaMA2-70B,llama2_70B_1.0_0.7_Cs(PH2)2_3825.yaml_relaxed.cif,0.99857616,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs(PH2)2_3825.yaml_relaxed.cif,-0.23452467,llama2_70B_1.0_0.7_Cs(PH2)2_3825.yaml,2.2857142857142856,2.373321103690879
LLaMA2-70B,llama2_70B_1.0_0.7_La3MnO3_4515.yaml_relaxed.cif,0.00054135174,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La3MnO3_4515.yaml_relaxed.cif,-2.574906,llama2_70B_1.0_0.7_La3MnO3_4515.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_0.7_Ba3RuO3_4601.yaml_relaxed.cif,0.00127469,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba3RuO3_4601.yaml_relaxed.cif,-1.7580268,llama2_70B_1.0_0.7_Ba3RuO3_4601.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_0.7_CsHgF2_4036.yaml_relaxed.cif,0.99878573,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsHgF2_4036.yaml_relaxed.cif,-2.166628,llama2_70B_1.0_0.7_CsHgF2_4036.yaml,3.5,1.6583123951777
LLaMA2-70B,llama2_70B_0.7_1.0_ZrIrC2_2603.yaml_relaxed.cif,0.001086317,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrIrC2_2603.yaml_relaxed.cif,-0.007765591,llama2_70B_0.7_1.0_ZrIrC2_2603.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ho2CuAu_4415.yaml_relaxed.cif,-0.0008275807,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho2CuAu_4415.yaml_relaxed.cif,-0.55459225,llama2_70B_1.0_0.7_Ho2CuAu_4415.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_KH3_4810.yaml_relaxed.cif,0.9996009,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KH3_4810.yaml_relaxed.cif,-0.20451665,llama2_70B_1.0_0.7_KH3_4810.yaml,2.0833333333333335,1.4976833963009522
LLaMA2-70B,llama2_70B_1.0_0.7_LaMn2_4639.yaml_relaxed.cif,-0.0025429055,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaMn2_4639.yaml_relaxed.cif,0.08110677,llama2_70B_1.0_0.7_LaMn2_4639.yaml,6.0,4.242640687119285
LLaMA2-70B,llama2_70B_1.0_0.7_K3RhO4_3895.yaml_relaxed.cif,0.00390967,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3RhO4_3895.yaml_relaxed.cif,-0.6079266,llama2_70B_1.0_0.7_K3RhO4_3895.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zr2CrO4_3570.yaml_relaxed.cif,0.0012877323,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr2CrO4_3570.yaml_relaxed.cif,-2.6617355,llama2_70B_0.7_1.0_Zr2CrO4_3570.yaml,4.285714285714286,1.1605769149479943
LLaMA2-70B,llama2_70B_1.0_0.7_LiPF2_4867.yaml_relaxed.cif,1.0025928,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiPF2_4867.yaml_relaxed.cif,-2.2833438,llama2_70B_1.0_0.7_LiPF2_4867.yaml,6.0,3.6742346141747673
LLaMA2-70B,llama2_70B_1.0_0.7_La3IrO_3775.yaml_relaxed.cif,0.0014380403,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La3IrO_3775.yaml_relaxed.cif,-1.2918344,llama2_70B_1.0_0.7_La3IrO_3775.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_DyMn_4811.yaml_relaxed.cif,-0.0024706014,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyMn_4811.yaml_relaxed.cif,-0.002059102,llama2_70B_1.0_0.7_DyMn_4811.yaml,3.8333333333333335,2.3392781412696997
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2YNbCl6_4268.yaml_relaxed.cif,-0.0017793961,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2YNbCl6_4268.yaml_relaxed.cif,-1.9722136,llama2_70B_1.0_0.7_Cs2YNbCl6_4268.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Hf2GaS4_4423.yaml_relaxed.cif,0.99912345,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf2GaS4_4423.yaml_relaxed.cif,-1.6738944,llama2_70B_1.0_0.7_Hf2GaS4_4423.yaml,4.857142857142857,1.551825784457174
LLaMA2-70B,llama2_70B_1.0_0.7_ErTmAu2_3908.yaml_relaxed.cif,-0.0006392151,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErTmAu2_3908.yaml_relaxed.cif,-0.86498654,llama2_70B_1.0_0.7_ErTmAu2_3908.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Eu3GaO6_4479.yaml_relaxed.cif,-0.0029811226,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu3GaO6_4479.yaml_relaxed.cif,-2.8124614,llama2_70B_1.0_0.7_Eu3GaO6_4479.yaml,2.75,1.699264546796643
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LLaMA2-70B,llama2_70B_1.0_0.7_K2HgCl6_3783.yaml_relaxed.cif,0.09679955,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2HgCl6_3783.yaml_relaxed.cif,-1.4887654,llama2_70B_1.0_0.7_K2HgCl6_3783.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_1.0_0.7_HfNb_3913.yaml_relaxed.cif,0.0016875677,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HfNb_3913.yaml_relaxed.cif,0.10896546,llama2_70B_1.0_0.7_HfNb_3913.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ce3GaC_4288.yaml_relaxed.cif,-0.00025381148,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce3GaC_4288.yaml_relaxed.cif,-0.34607857,llama2_70B_1.0_0.7_Ce3GaC_4288.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_ErAlNi3_3802.yaml_relaxed.cif,0.00088061765,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErAlNi3_3802.yaml_relaxed.cif,-0.55049455,llama2_70B_1.0_0.7_ErAlNi3_3802.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_1.0_0.7_Eu3Ga_4539.yaml_relaxed.cif,-0.0011586994,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu3Ga_4539.yaml_relaxed.cif,-0.28416592,llama2_70B_1.0_0.7_Eu3Ga_4539.yaml,4.5,2.598076211353316
LLaMA2-70B,llama2_70B_1.0_0.7_Ba3Mn_4681.yaml_relaxed.cif,-0.0014058352,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba3Mn_4681.yaml_relaxed.cif,0.7539916,llama2_70B_1.0_0.7_Ba3Mn_4681.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_DyCu4_4393.yaml_relaxed.cif,0.000849396,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyCu4_4393.yaml_relaxed.cif,-0.20855278,llama2_70B_1.0_0.7_DyCu4_4393.yaml,7.2,1.6411378166788226
LLaMA2-70B,llama2_70B_1.0_0.7_Dy3Zn_4152.yaml_relaxed.cif,-0.00158168,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy3Zn_4152.yaml_relaxed.cif,-0.09755498,llama2_70B_1.0_0.7_Dy3Zn_4152.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2PAuF6_4679.yaml_relaxed.cif,0.9957087,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2PAuF6_4679.yaml_relaxed.cif,-2.7807167,llama2_70B_1.0_0.7_K2PAuF6_4679.yaml,2.6,2.244994432064365
LLaMA2-70B,llama2_70B_1.0_0.7_Er2AlPt_4018.yaml_relaxed.cif,-0.0006421022,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Er2AlPt_4018.yaml_relaxed.cif,-0.84696114,llama2_70B_1.0_0.7_Er2AlPt_4018.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2ZnCuO6_3961.yaml_relaxed.cif,-0.0018704236,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2ZnCuO6_3961.yaml_relaxed.cif,-0.92259026,llama2_70B_1.0_0.7_K2ZnCuO6_3961.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K2MgWF6_4348.yaml_relaxed.cif,0.9978411,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2MgWF6_4348.yaml_relaxed.cif,-2.9684563,llama2_70B_1.0_0.7_K2MgWF6_4348.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Eu3Pd_4148.yaml_relaxed.cif,-0.0017458126,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu3Pd_4148.yaml_relaxed.cif,-0.45055065,llama2_70B_1.0_0.7_Eu3Pd_4148.yaml,12.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_K2SnNCl6_4282.yaml_relaxed.cif,0.0036190674,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2SnNCl6_4282.yaml_relaxed.cif,-0.84959984,llama2_70B_1.0_0.7_K2SnNCl6_4282.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_Ho2NiPt_4477.yaml_relaxed.cif,-0.00080528855,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho2NiPt_4477.yaml_relaxed.cif,-0.8695346,llama2_70B_1.0_0.7_Ho2NiPt_4477.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_BaGd_4603.yaml_relaxed.cif,-0.0005158223,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaGd_4603.yaml_relaxed.cif,0.53065264,llama2_70B_1.0_0.7_BaGd_4603.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_La2MnO5_4085.yaml_relaxed.cif,0.99720454,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2MnO5_4085.yaml_relaxed.cif,-3.1368766,llama2_70B_1.0_0.7_La2MnO5_4085.yaml,3.25,2.680951323690902
LLaMA2-70B,llama2_70B_1.0_0.7_LaGa3_4387.yaml_relaxed.cif,-0.00014211237,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaGa3_4387.yaml_relaxed.cif,-0.6053711,llama2_70B_1.0_0.7_LaGa3_4387.yaml,7.5,2.598076211353316
LLaMA2-70B,llama2_70B_1.0_0.7_Ho2Ga5_4557.yaml_relaxed.cif,-0.0007171519,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho2Ga5_4557.yaml_relaxed.cif,-0.54937935,llama2_70B_1.0_0.7_Ho2Ga5_4557.yaml,4.928571428571429,1.7510929531616088
LLaMA2-70B,llama2_70B_1.0_0.7_Ce2TmCu_4329.yaml_relaxed.cif,-0.0013292953,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce2TmCu_4329.yaml_relaxed.cif,0.038961813,llama2_70B_1.0_0.7_Ce2TmCu_4329.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_KAu_4541.yaml_relaxed.cif,-0.00014452636,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KAu_4541.yaml_relaxed.cif,-0.303097,llama2_70B_1.0_0.7_KAu_4541.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ho2CuNi_4008.yaml_relaxed.cif,-0.0005220771,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho2CuNi_4008.yaml_relaxed.cif,-0.31152362,llama2_70B_1.0_0.7_Ho2CuNi_4008.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ho2AlGa_4075.yaml_relaxed.cif,-0.00025196373,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho2AlGa_4075.yaml_relaxed.cif,-0.5124036,llama2_70B_1.0_0.7_Ho2AlGa_4075.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_La2SeO2_4619.yaml_relaxed.cif,0.9987197,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2SeO2_4619.yaml_relaxed.cif,-3.2758164,llama2_70B_1.0_0.7_La2SeO2_4619.yaml,4.4,1.2
LLaMA2-70B,llama2_70B_0.7_1.0_ZrGaCu2_3080.yaml_relaxed.cif,-8.941442e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrGaCu2_3080.yaml_relaxed.cif,-0.31007457,llama2_70B_0.7_1.0_ZrGaCu2_3080.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_CuSnF2_4878.yaml_relaxed.cif,0.0017912537,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CuSnF2_4878.yaml_relaxed.cif,-1.5209819,llama2_70B_1.0_0.7_CuSnF2_4878.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cs3SnF6_3851.yaml_relaxed.cif,1.0013312,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3SnF6_3851.yaml_relaxed.cif,-2.9430733,llama2_70B_1.0_0.7_Cs3SnF6_3851.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2PdCl6_4509.yaml_relaxed.cif,1.0017778,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2PdCl6_4509.yaml_relaxed.cif,-1.626308,llama2_70B_1.0_0.7_Cs2PdCl6_4509.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_1.0_0.7_K3(IrO2)2_4253.yaml_relaxed.cif,-0.001063548,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3(IrO2)2_4253.yaml_relaxed.cif,-1.281009,llama2_70B_1.0_0.7_K3(IrO2)2_4253.yaml,2.4444444444444446,2.060804110110156
LLaMA2-70B,llama2_70B_1.0_0.7_La2FeSbO6_4244.yaml_relaxed.cif,-0.0011713207,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2FeSbO6_4244.yaml_relaxed.cif,-2.7833905,llama2_70B_1.0_0.7_La2FeSbO6_4244.yaml,3.6,1.6248076809271923
LLaMA2-70B,llama2_70B_1.0_0.7_LiMnSe2_3792.yaml_relaxed.cif,0.7551713,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiMnSe2_3792.yaml_relaxed.cif,-0.8392148,llama2_70B_1.0_0.7_LiMnSe2_3792.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2AlSn4_4724.yaml_relaxed.cif,-0.00023920089,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2AlSn4_4724.yaml_relaxed.cif,-0.08731782,llama2_70B_1.0_0.7_Mg2AlSn4_4724.yaml,8.428571428571429,1.6781914463529615
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LLaMA2-70B,llama2_70B_1.0_0.7_La3Y_3807.yaml_relaxed.cif,-0.0006618351,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La3Y_3807.yaml_relaxed.cif,0.028233841,llama2_70B_1.0_0.7_La3Y_3807.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiTa3_4484.yaml_relaxed.cif,0.0011502281,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiTa3_4484.yaml_relaxed.cif,0.23558548,llama2_70B_1.0_0.7_LiTa3_4484.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_K2BO4_4801.yaml_relaxed.cif,0.9982343,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2BO4_4801.yaml_relaxed.cif,-1.7455108,llama2_70B_1.0_0.7_K2BO4_4801.yaml,2.7142857142857144,2.0503857277724746
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LLaMA2-70B,llama2_70B_1.0_0.7_Dy3MnO6_4257.yaml_relaxed.cif,0.9996449,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy3MnO6_4257.yaml_relaxed.cif,-3.449246,llama2_70B_1.0_0.7_Dy3MnO6_4257.yaml,3.3,1.8466185312619388
LLaMA2-70B,llama2_70B_1.0_0.7_CsSn_4528.yaml_relaxed.cif,0.9980372,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsSn_4528.yaml_relaxed.cif,-0.2564845,llama2_70B_1.0_0.7_CsSn_4528.yaml,4.0,1.9364916731037085
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LLaMA2-70B,llama2_70B_1.0_0.7_K2CdCl7_4186.yaml_relaxed.cif,0.0024119318,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2CdCl7_4186.yaml_relaxed.cif,-1.2381684,llama2_70B_1.0_0.7_K2CdCl7_4186.yaml,7.2,0.9797958971132713
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LLaMA2-70B,llama2_70B_1.0_0.7_K3YCl6_4715.yaml_relaxed.cif,1.0003164,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3YCl6_4715.yaml_relaxed.cif,-2.4912102,llama2_70B_1.0_0.7_K3YCl6_4715.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_1.0_0.7_Gd2AlRu_3799.yaml_relaxed.cif,-0.0003516376,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd2AlRu_3799.yaml_relaxed.cif,-0.36111557,llama2_70B_1.0_0.7_Gd2AlRu_3799.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2WO4_4973.yaml_relaxed.cif,-0.0014163181,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2WO4_4973.yaml_relaxed.cif,-2.7300224,llama2_70B_1.0_0.7_Ba2WO4_4973.yaml,4.285714285714286,3.3685217493004562
LLaMA2-70B,llama2_70B_1.0_0.7_LiP2Ru_3840.yaml_relaxed.cif,0.00011958927,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiP2Ru_3840.yaml_relaxed.cif,-0.39174145,llama2_70B_1.0_0.7_LiP2Ru_3840.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cu3P(SO4)3_4819.yaml_relaxed.cif,0.0013817511,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cu3P(SO4)3_4819.yaml_relaxed.cif,-1.4212165,llama2_70B_1.0_0.7_Cu3P(SO4)3_4819.yaml,1.7894736842105263,1.004146527807311
LLaMA2-70B,llama2_70B_1.0_0.7_La2Pt3_4778.yaml_relaxed.cif,-0.0008337572,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2Pt3_4778.yaml_relaxed.cif,-1.1661879,llama2_70B_1.0_0.7_La2Pt3_4778.yaml,5.2,2.1354156504062622
LLaMA2-70B,llama2_70B_1.0_0.7_Eu2SnRh_4617.yaml_relaxed.cif,-0.0011680275,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu2SnRh_4617.yaml_relaxed.cif,-0.2533454,llama2_70B_1.0_0.7_Eu2SnRh_4617.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Hf2AlCu_4366.yaml_relaxed.cif,-0.000666067,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf2AlCu_4366.yaml_relaxed.cif,-0.31229702,llama2_70B_1.0_0.7_Hf2AlCu_4366.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K3F2_4468.yaml_relaxed.cif,0.99584806,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3F2_4468.yaml_relaxed.cif,-2.2025266,llama2_70B_1.0_0.7_K3F2_4468.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_LiNdRh2_4442.yaml_relaxed.cif,1.0449439e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiNdRh2_4442.yaml_relaxed.cif,-0.36683506,llama2_70B_1.0_0.7_LiNdRh2_4442.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_La2TlCu_4127.yaml_relaxed.cif,-0.00086890534,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2TlCu_4127.yaml_relaxed.cif,-0.24385576,llama2_70B_1.0_0.7_La2TlCu_4127.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cs3TiF6_4726.yaml_relaxed.cif,0.0047519393,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3TiF6_4726.yaml_relaxed.cif,-3.339213,llama2_70B_1.0_0.7_Cs3TiF6_4726.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_0.7_1.0_Zr2CdSn_3165.yaml_relaxed.cif,-0.00030901656,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr2CdSn_3165.yaml_relaxed.cif,-0.41365352,llama2_70B_0.7_1.0_Zr2CdSn_3165.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Hf3InO4_4161.yaml_relaxed.cif,-0.003701523,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf3InO4_4161.yaml_relaxed.cif,-2.3256073,llama2_70B_1.0_0.7_Hf3InO4_4161.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Gd4Pt_4588.yaml_relaxed.cif,-0.00076841936,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd4Pt_4588.yaml_relaxed.cif,-0.5270569,llama2_70B_1.0_0.7_Gd4Pt_4588.yaml,2.8,2.1354156504062622
LLaMA2-70B,llama2_70B_1.0_0.7_LaZnO3_4498.yaml_relaxed.cif,0.9991795,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaZnO3_4498.yaml_relaxed.cif,-2.5955148,llama2_70B_1.0_0.7_LaZnO3_4498.yaml,2.5,1.7748239349298849
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2RbAuF6_4088.yaml_relaxed.cif,0.9994545,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2RbAuF6_4088.yaml_relaxed.cif,-2.4239917,llama2_70B_1.0_0.7_Cs2RbAuF6_4088.yaml,2.8,2.227105745132009
LLaMA2-70B,llama2_70B_1.0_0.7_Ho3TiO12_4129.yaml_relaxed.cif,0.9958848,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho3TiO12_4129.yaml_relaxed.cif,-2.4392612,llama2_70B_1.0_0.7_Ho3TiO12_4129.yaml,2.125,1.996089927833914
LLaMA2-70B,llama2_70B_1.0_0.7_LiY3_4611.yaml_relaxed.cif,-0.0021888316,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiY3_4611.yaml_relaxed.cif,0.16889828,llama2_70B_1.0_0.7_LiY3_4611.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_HoPt2_4699.yaml_relaxed.cif,-0.0013798513,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HoPt2_4699.yaml_relaxed.cif,-1.139653,llama2_70B_1.0_0.7_HoPt2_4699.yaml,9.333333333333334,4.714045207910316
LLaMA2-70B,llama2_70B_1.0_0.7_LiNdPd2_3855.yaml_relaxed.cif,-0.0010069571,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiNdPd2_3855.yaml_relaxed.cif,-0.721755,llama2_70B_1.0_0.7_LiNdPd2_3855.yaml,6.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_K2TiO4_4357.yaml_relaxed.cif,0.9974308,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2TiO4_4357.yaml_relaxed.cif,-2.4377203,llama2_70B_1.0_0.7_K2TiO4_4357.yaml,2.5714285714285716,1.9166296949998196
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LLaMA2-70B,llama2_70B_1.0_0.7_BaNb3O6_4828.yaml_relaxed.cif,-0.0003388226,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaNb3O6_4828.yaml_relaxed.cif,-2.7426085,llama2_70B_1.0_0.7_BaNb3O6_4828.yaml,3.4,1.562049935181331
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2CdAu_4669.yaml_relaxed.cif,-0.0008022785,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2CdAu_4669.yaml_relaxed.cif,-0.4927464,llama2_70B_1.0_0.7_Ba2CdAu_4669.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_ZrCu2_2745.yaml_relaxed.cif,-2.2821128e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrCu2_2745.yaml_relaxed.cif,-0.20630702,llama2_70B_0.7_1.0_ZrCu2_2745.yaml,6.666666666666667,5.185449728701348
LLaMA2-70B,llama2_70B_0.7_1.0_ZrHgCl2_3588.yaml_relaxed.cif,0.0027791448,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrHgCl2_3588.yaml_relaxed.cif,-1.5560445,llama2_70B_0.7_1.0_ZrHgCl2_3588.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_ErNbIr2_4525.yaml_relaxed.cif,0.00035376847,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErNbIr2_4525.yaml_relaxed.cif,-0.71878767,llama2_70B_1.0_0.7_ErNbIr2_4525.yaml,7.0,0.7071067811865476
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2HgF6_4390.yaml_relaxed.cif,0.0037035346,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2HgF6_4390.yaml_relaxed.cif,-2.16181,llama2_70B_1.0_0.7_Cs2HgF6_4390.yaml,4.0,4.546060565661952
LLaMA2-70B,llama2_70B_1.0_0.7_LaSb4_4955.yaml_relaxed.cif,-0.00048761815,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaSb4_4955.yaml_relaxed.cif,-0.6405076,llama2_70B_1.0_0.7_LaSb4_4955.yaml,6.0,2.756809750418044
LLaMA2-70B,llama2_70B_1.0_0.7_KTaO3_4437.yaml_relaxed.cif,0.9979837,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KTaO3_4437.yaml_relaxed.cif,-3.01473,llama2_70B_1.0_0.7_KTaO3_4437.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K3SnS6_4676.yaml_relaxed.cif,1.000617,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3SnS6_4676.yaml_relaxed.cif,-1.0943712,llama2_70B_1.0_0.7_K3SnS6_4676.yaml,2.7,2.147091055358389
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LLaMA2-70B,llama2_70B_1.0_0.7_Cd2GaSn_4003.yaml_relaxed.cif,-0.0006579943,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cd2GaSn_4003.yaml_relaxed.cif,0.021028101,llama2_70B_1.0_0.7_Cd2GaSn_4003.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_CsPdF3_3756.yaml_relaxed.cif,-0.0007379502,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsPdF3_3756.yaml_relaxed.cif,-2.1270766,llama2_70B_1.0_0.7_CsPdF3_3756.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_La3MnO4_4959.yaml_relaxed.cif,0.0017836988,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La3MnO4_4959.yaml_relaxed.cif,-2.9599648,llama2_70B_1.0_0.7_La3MnO4_4959.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2HS4_4225.yaml_relaxed.cif,1.0007163,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2HS4_4225.yaml_relaxed.cif,-0.91006124,llama2_70B_1.0_0.7_K2HS4_4225.yaml,2.357142857142857,2.1582778471054467
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LLaMA2-70B,llama2_70B_1.0_0.7_Li3MnF4_4056.yaml_relaxed.cif,1.0007341,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li3MnF4_4056.yaml_relaxed.cif,-2.9187124,llama2_70B_1.0_0.7_Li3MnF4_4056.yaml,4.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_La3AuO_4768.yaml_relaxed.cif,0.0011871308,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La3AuO_4768.yaml_relaxed.cif,-1.6227793,llama2_70B_1.0_0.7_La3AuO_4768.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K2RbPtCl6_3797.yaml_relaxed.cif,1.001112,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2RbPtCl6_3797.yaml_relaxed.cif,-1.7609438,llama2_70B_1.0_0.7_K2RbPtCl6_3797.yaml,3.6,3.32264954516723
LLaMA2-70B,llama2_70B_1.0_0.7_Ho2CdRh_4025.yaml_relaxed.cif,-0.0012771115,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho2CdRh_4025.yaml_relaxed.cif,-0.53688085,llama2_70B_1.0_0.7_Ho2CdRh_4025.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ho3CuC_4980.yaml_relaxed.cif,0.006041389,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho3CuC_4980.yaml_relaxed.cif,-0.25477323,llama2_70B_1.0_0.7_Ho3CuC_4980.yaml,4.8,3.919183588453085
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LLaMA2-70B,llama2_70B_1.0_0.7_LiTlF4_4985.yaml_relaxed.cif,1.0001962,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiTlF4_4985.yaml_relaxed.cif,-2.4591475,llama2_70B_1.0_0.7_LiTlF4_4985.yaml,2.8333333333333335,1.9075871903765995
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LLaMA2-70B,llama2_70B_1.0_0.7_Cs3Se2_4895.yaml_relaxed.cif,0.9967388,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3Se2_4895.yaml_relaxed.cif,-0.79278076,llama2_70B_1.0_0.7_Cs3Se2_4895.yaml,4.8,0.9797958971132712
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2HgPb_4755.yaml_relaxed.cif,-0.00031238794,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2HgPb_4755.yaml_relaxed.cif,-0.13432142,llama2_70B_1.0_0.7_Mg2HgPb_4755.yaml,8.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Gd3InC_4900.yaml_relaxed.cif,-7.776916e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd3InC_4900.yaml_relaxed.cif,-0.4469262,llama2_70B_1.0_0.7_Gd3InC_4900.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_EuCdO3_4612.yaml_relaxed.cif,-0.0021379814,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_EuCdO3_4612.yaml_relaxed.cif,-1.6444387,llama2_70B_1.0_0.7_EuCdO3_4612.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_LiSnF6_4170.yaml_relaxed.cif,1.0011824,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiSnF6_4170.yaml_relaxed.cif,-2.8763804,llama2_70B_1.0_0.7_LiSnF6_4170.yaml,3.0,1.7320508075688772
LLaMA2-70B,llama2_70B_0.7_1.0_ZrNiPt2_3197.yaml_relaxed.cif,-0.00041164085,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrNiPt2_3197.yaml_relaxed.cif,-0.8064418,llama2_70B_0.7_1.0_ZrNiPt2_3197.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiCu_3876.yaml_relaxed.cif,-0.0009235963,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiCu_3876.yaml_relaxed.cif,-0.04779598,llama2_70B_1.0_0.7_LiCu_3876.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2RuPt_4371.yaml_relaxed.cif,-0.000940796,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2RuPt_4371.yaml_relaxed.cif,-0.8456894,llama2_70B_1.0_0.7_Dy2RuPt_4371.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_GdAlPt3_4548.yaml_relaxed.cif,-0.0008278154,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdAlPt3_4548.yaml_relaxed.cif,-0.7992066,llama2_70B_1.0_0.7_GdAlPt3_4548.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Cs3H2_3919.yaml_relaxed.cif,0.9943265,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs3H2_3919.yaml_relaxed.cif,-0.0900629,llama2_70B_1.0_0.7_Cs3H2_3919.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_LaGdMn2O6_4898.yaml_relaxed.cif,-0.0037075207,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaGdMn2O6_4898.yaml_relaxed.cif,-2.8652794,llama2_70B_1.0_0.7_LaGdMn2O6_4898.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Dy3AuO4_4293.yaml_relaxed.cif,-0.0014141798,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy3AuO4_4293.yaml_relaxed.cif,-2.9046645,llama2_70B_1.0_0.7_Dy3AuO4_4293.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Hf2CuPt_4489.yaml_relaxed.cif,-0.00039879233,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf2CuPt_4489.yaml_relaxed.cif,-0.71404755,llama2_70B_1.0_0.7_Hf2CuPt_4489.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_BaBO3_3766.yaml_relaxed.cif,1.000802,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaBO3_3766.yaml_relaxed.cif,-2.3396115,llama2_70B_1.0_0.7_BaBO3_3766.yaml,2.55,2.2017038856304
LLaMA2-70B,llama2_70B_1.0_0.7_La2ZnAu_4296.yaml_relaxed.cif,-4.985556e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2ZnAu_4296.yaml_relaxed.cif,-0.51289785,llama2_70B_1.0_0.7_La2ZnAu_4296.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2CdCl6_4757.yaml_relaxed.cif,0.99996245,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2CdCl6_4757.yaml_relaxed.cif,-1.6561371,llama2_70B_1.0_0.7_K2CdCl6_4757.yaml,2.888888888888889,2.6851213274654606
LLaMA2-70B,llama2_70B_1.0_0.7_LiNiF6_3966.yaml_relaxed.cif,0.9994179,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiNiF6_3966.yaml_relaxed.cif,-1.9294721,llama2_70B_1.0_0.7_LiNiF6_3966.yaml,2.25,2.165063509461097
LLaMA2-70B,llama2_70B_1.0_0.7_K3NiO3_4774.yaml_relaxed.cif,0.9716637,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3NiO3_4774.yaml_relaxed.cif,-0.633826,llama2_70B_1.0_0.7_K3NiO3_4774.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_0.7_AlV3N4_4068.yaml_relaxed.cif,-0.0019250102,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_AlV3N4_4068.yaml_relaxed.cif,-1.2551414,llama2_70B_1.0_0.7_AlV3N4_4068.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cd3GaO4_4735.yaml_relaxed.cif,0.0023509301,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cd3GaO4_4735.yaml_relaxed.cif,-1.4299573,llama2_70B_1.0_0.7_Cd3GaO4_4735.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_CsPt4_4132.yaml_relaxed.cif,-0.0024115704,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsPt4_4132.yaml_relaxed.cif,-0.086528845,llama2_70B_1.0_0.7_CsPt4_4132.yaml,6.0,1.3416407864998738
LLaMA2-70B,llama2_70B_1.0_0.7_Ba(CuO2)2_4899.yaml_relaxed.cif,0.0064787418,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba(CuO2)2_4899.yaml_relaxed.cif,-1.559325,llama2_70B_1.0_0.7_Ba(CuO2)2_4899.yaml,3.4285714285714284,2.060315014550851
LLaMA2-70B,llama2_70B_1.0_0.7_Hf3MnO6_4278.yaml_relaxed.cif,0.9900236,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf3MnO6_4278.yaml_relaxed.cif,-3.5174718,llama2_70B_1.0_0.7_Hf3MnO6_4278.yaml,4.0,1.4142135623730951
LLaMA2-70B,llama2_70B_1.0_0.7_KHN2_4572.yaml_relaxed.cif,1.0004866,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KHN2_4572.yaml_relaxed.cif,-0.1394982,llama2_70B_1.0_0.7_KHN2_4572.yaml,1.875,1.964529205687714
LLaMA2-70B,llama2_70B_1.0_0.7_Er2CuRh_3998.yaml_relaxed.cif,-0.00095164776,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Er2CuRh_3998.yaml_relaxed.cif,-0.6129823,llama2_70B_1.0_0.7_Er2CuRh_3998.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_KPtBr3_3793.yaml_relaxed.cif,-0.0012767762,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KPtBr3_3793.yaml_relaxed.cif,-1.0392227,llama2_70B_1.0_0.7_KPtBr3_3793.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_CeAlO2_4780.yaml_relaxed.cif,1.00067,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CeAlO2_4780.yaml_relaxed.cif,-2.8991632,llama2_70B_1.0_0.7_CeAlO2_4780.yaml,2.5,0.8660254037844386
LLaMA2-70B,llama2_70B_1.0_0.7_Cd2SnIr_4792.yaml_relaxed.cif,-0.00039499998,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cd2SnIr_4792.yaml_relaxed.cif,0.3115714,llama2_70B_1.0_0.7_Cd2SnIr_4792.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Gd2RhAu_4452.yaml_relaxed.cif,-0.0010044463,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd2RhAu_4452.yaml_relaxed.cif,-0.8182118,llama2_70B_1.0_0.7_Gd2RhAu_4452.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zr2AlSb7_3611.yaml_relaxed.cif,0.00029679388,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr2AlSb7_3611.yaml_relaxed.cif,-0.23636684,llama2_70B_0.7_1.0_Zr2AlSb7_3611.yaml,3.6,1.9595917942265426
LLaMA2-70B,llama2_70B_0.7_1.0_Zr2GaIr_2641.yaml_relaxed.cif,-0.00014407933,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr2GaIr_2641.yaml_relaxed.cif,-0.7643424,llama2_70B_0.7_1.0_Zr2GaIr_2641.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiCdSn2_3963.yaml_relaxed.cif,2.4229288e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiCdSn2_3963.yaml_relaxed.cif,-0.1646175,llama2_70B_1.0_0.7_LiCdSn2_3963.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zr2Al_3674.yaml_relaxed.cif,0.0006965324,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr2Al_3674.yaml_relaxed.cif,0.36386576,llama2_70B_0.7_1.0_Zr2Al_3674.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_BaPdO4_4581.yaml_relaxed.cif,0.931512,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaPdO4_4581.yaml_relaxed.cif,-1.4321376,llama2_70B_1.0_0.7_BaPdO4_4581.yaml,2.3333333333333335,1.5986105077709065
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2Nd6O9_4473.yaml_relaxed.cif,0.9992535,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2Nd6O9_4473.yaml_relaxed.cif,-3.1372325,llama2_70B_1.0_0.7_Ba2Nd6O9_4473.yaml,3.0,1.137592917989042
LLaMA2-70B,llama2_70B_0.7_1.0_ZnSnS4_3713.yaml_relaxed.cif,0.9992757,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZnSnS4_3713.yaml_relaxed.cif,-0.6630926,llama2_70B_0.7_1.0_ZnSnS4_3713.yaml,2.0833333333333335,0.9537935951882996
LLaMA2-70B,llama2_70B_1.0_0.7_CdSbO3_4714.yaml_relaxed.cif,0.0015067272,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CdSbO3_4714.yaml_relaxed.cif,-1.4848576,llama2_70B_1.0_0.7_CdSbO3_4714.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_HfPdC3_4902.yaml_relaxed.cif,0.0003567934,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HfPdC3_4902.yaml_relaxed.cif,1.356316,llama2_70B_1.0_0.7_HfPdC3_4902.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Ho3MnO12_3892.yaml_relaxed.cif,0.0023716204,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho3MnO12_3892.yaml_relaxed.cif,-1.483254,llama2_70B_1.0_0.7_Ho3MnO12_3892.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ErMn3_4521.yaml_relaxed.cif,-0.0022447407,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErMn3_4521.yaml_relaxed.cif,0.26958337,llama2_70B_1.0_0.7_ErMn3_4521.yaml,6.5,4.330127018922194
LLaMA2-70B,llama2_70B_1.0_0.7_GdP2_4668.yaml_relaxed.cif,0.9989799,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdP2_4668.yaml_relaxed.cif,-1.0975131,llama2_70B_1.0_0.7_GdP2_4668.yaml,3.8333333333333335,2.823512391016236
LLaMA2-70B,llama2_70B_1.0_0.7_Gd7Ni9_3999.yaml_relaxed.cif,-0.0009137653,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd7Ni9_3999.yaml_relaxed.cif,-0.19256175,llama2_70B_1.0_0.7_Gd7Ni9_3999.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_ZrMn2O4_3083.yaml_relaxed.cif,0.9982829,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrMn2O4_3083.yaml_relaxed.cif,-2.6214633,llama2_70B_0.7_1.0_ZrMn2O4_3083.yaml,3.7142857142857144,0.880630571852711
LLaMA2-70B,llama2_70B_1.0_0.7_Ho(CuO2)2_4673.yaml_relaxed.cif,0.0013078302,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho(CuO2)2_4673.yaml_relaxed.cif,-1.9917277,llama2_70B_1.0_0.7_Ho(CuO2)2_4673.yaml,2.5714285714285716,1.1157499537009508
LLaMA2-70B,llama2_70B_1.0_0.7_Li2CoPt_4615.yaml_relaxed.cif,-0.0017362833,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Li2CoPt_4615.yaml_relaxed.cif,-0.115357935,llama2_70B_1.0_0.7_Li2CoPt_4615.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2NiWCl6_3948.yaml_relaxed.cif,0.002312176,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2NiWCl6_3948.yaml_relaxed.cif,-1.5502971,llama2_70B_1.0_0.7_K2NiWCl6_3948.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_GdSb2_4530.yaml_relaxed.cif,-0.00022696331,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdSb2_4530.yaml_relaxed.cif,-0.83019984,llama2_70B_1.0_0.7_GdSb2_4530.yaml,5.5,2.101586702153082
LLaMA2-70B,llama2_70B_1.0_0.7_Eu2PO4_4031.yaml_relaxed.cif,-0.00048796088,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu2PO4_4031.yaml_relaxed.cif,-2.9245477,llama2_70B_1.0_0.7_Eu2PO4_4031.yaml,2.857142857142857,1.355261854357877
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LLaMA2-70B,llama2_70B_1.0_0.7_K2CdSnS6_4386.yaml_relaxed.cif,1.000345,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2CdSnS6_4386.yaml_relaxed.cif,-1.0253066,llama2_70B_1.0_0.7_K2CdSnS6_4386.yaml,2.5,1.2041594578792296
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2GaNi3O5_4523.yaml_relaxed.cif,0.99819064,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2GaNi3O5_4523.yaml_relaxed.cif,-1.6003135,llama2_70B_1.0_0.7_Ba2GaNi3O5_4523.yaml,2.727272727272727,1.28564869306645
LLaMA2-70B,llama2_70B_1.0_0.7_LaNdZn2_4518.yaml_relaxed.cif,-0.0009190887,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaNdZn2_4518.yaml_relaxed.cif,-0.30560243,llama2_70B_1.0_0.7_LaNdZn2_4518.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Er2MnCd_4144.yaml_relaxed.cif,-0.0018687397,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Er2MnCd_4144.yaml_relaxed.cif,-0.046448693,llama2_70B_1.0_0.7_Er2MnCd_4144.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_DyGa_4206.yaml_relaxed.cif,-0.0009016171,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyGa_4206.yaml_relaxed.cif,-0.610834,llama2_70B_1.0_0.7_DyGa_4206.yaml,6.375,1.1110243021644486
LLaMA2-70B,llama2_70B_1.0_0.7_LaGe2_4365.yaml_relaxed.cif,-0.0007672608,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaGe2_4365.yaml_relaxed.cif,-0.71723413,llama2_70B_1.0_0.7_LaGe2_4365.yaml,4.0,2.886751345948129
LLaMA2-70B,llama2_70B_1.0_0.7_HoMn2Al_4582.yaml_relaxed.cif,-0.0021085702,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HoMn2Al_4582.yaml_relaxed.cif,0.26352292,llama2_70B_1.0_0.7_HoMn2Al_4582.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiWNO4_4481.yaml_relaxed.cif,0.9982786,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiWNO4_4481.yaml_relaxed.cif,-1.3446937,llama2_70B_1.0_0.7_LiWNO4_4481.yaml,2.0714285714285716,1.2797480619406372
LLaMA2-70B,llama2_70B_1.0_0.7_Cs(CuSe)2_4496.yaml_relaxed.cif,0.0012394227,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs(CuSe)2_4496.yaml_relaxed.cif,-0.6763431,llama2_70B_1.0_0.7_Cs(CuSe)2_4496.yaml,4.8,1.6000000000000003
LLaMA2-70B,llama2_70B_1.0_0.7_GdTmSn2_3903.yaml_relaxed.cif,0.0001858212,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdTmSn2_3903.yaml_relaxed.cif,-0.7362629,llama2_70B_1.0_0.7_GdTmSn2_3903.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_BaSrO3_3753.yaml_relaxed.cif,0.00010077283,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_BaSrO3_3753.yaml_relaxed.cif,-1.8970603,llama2_70B_1.0_0.7_BaSrO3_3753.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K2TaPt_4660.yaml_relaxed.cif,-0.0006413162,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2TaPt_4660.yaml_relaxed.cif,1.0283229,llama2_70B_1.0_0.7_K2TaPt_4660.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_ErPt_4165.yaml_relaxed.cif,-0.001085218,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_ErPt_4165.yaml_relaxed.cif,-1.281393,llama2_70B_1.0_0.7_ErPt_4165.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_KP2O5_4392.yaml_relaxed.cif,0.9994385,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KP2O5_4392.yaml_relaxed.cif,-1.9790245,llama2_70B_1.0_0.7_KP2O5_4392.yaml,1.875,1.6153559979150107
LLaMA2-70B,llama2_70B_1.0_0.7_K2CuS2_4412.yaml_relaxed.cif,0.0013034046,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2CuS2_4412.yaml_relaxed.cif,-1.101278,llama2_70B_1.0_0.7_K2CuS2_4412.yaml,2.8,1.8330302779823358
LLaMA2-70B,llama2_70B_1.0_0.7_La2MnSn_3918.yaml_relaxed.cif,-0.000531245,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2MnSn_3918.yaml_relaxed.cif,-0.066982895,llama2_70B_1.0_0.7_La2MnSn_3918.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiHoCd2_4815.yaml_relaxed.cif,-0.0020027645,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiHoCd2_4815.yaml_relaxed.cif,-0.30407423,llama2_70B_1.0_0.7_LiHoCd2_4815.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2Cu3_4339.yaml_relaxed.cif,0.00038246065,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2Cu3_4339.yaml_relaxed.cif,-0.11988878,llama2_70B_1.0_0.7_Mg2Cu3_4339.yaml,7.4,0.8
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2AuBr_4664.yaml_relaxed.cif,1.0003302,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2AuBr_4664.yaml_relaxed.cif,-1.1948998,llama2_70B_1.0_0.7_Cs2AuBr_4664.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K2MnNiO6_4795.yaml_relaxed.cif,0.003788732,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2MnNiO6_4795.yaml_relaxed.cif,-1.2227623,llama2_70B_1.0_0.7_K2MnNiO6_4795.yaml,4.2,4.354308211415448
LLaMA2-70B,llama2_70B_1.0_0.7_La2MnAl_4263.yaml_relaxed.cif,-0.0005982369,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_La2MnAl_4263.yaml_relaxed.cif,-0.012499049,llama2_70B_1.0_0.7_La2MnAl_4263.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_GdSe_4923.yaml_relaxed.cif,-0.0011724159,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_GdSe_4923.yaml_relaxed.cif,-2.1245866,llama2_70B_1.0_0.7_GdSe_4923.yaml,6.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_DyIr_4125.yaml_relaxed.cif,-0.00037379563,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyIr_4125.yaml_relaxed.cif,-0.83841956,llama2_70B_1.0_0.7_DyIr_4125.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Er2GaNi_4069.yaml_relaxed.cif,-0.001007732,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Er2GaNi_4069.yaml_relaxed.cif,-0.47730443,llama2_70B_1.0_0.7_Er2GaNi_4069.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiCuSn2_4218.yaml_relaxed.cif,0.0019032843,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiCuSn2_4218.yaml_relaxed.cif,-0.15351318,llama2_70B_1.0_0.7_LiCuSn2_4218.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_K3TiO3_4034.yaml_relaxed.cif,7.828325e-05,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3TiO3_4034.yaml_relaxed.cif,-1.3845707,llama2_70B_1.0_0.7_K3TiO3_4034.yaml,3.4285714285714284,0.9035079029052513
LLaMA2-70B,llama2_70B_1.0_0.7_CsCl2_4892.yaml_relaxed.cif,1.0019139,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsCl2_4892.yaml_relaxed.cif,-1.639059,llama2_70B_1.0_0.7_CsCl2_4892.yaml,2.8333333333333335,1.5723301886761005
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2AlSn2_4531.yaml_relaxed.cif,0.00067112595,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2AlSn2_4531.yaml_relaxed.cif,-0.09208416,llama2_70B_1.0_0.7_Mg2AlSn2_4531.yaml,8.7,1.2688577540449522
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LLaMA2-70B,llama2_70B_1.0_0.7_K2NF_4108.yaml_relaxed.cif,0.00054702535,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2NF_4108.yaml_relaxed.cif,-1.0754225,llama2_70B_1.0_0.7_K2NF_4108.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_0.7_1.0_ZrInO4_2702.yaml_relaxed.cif,1.0006812,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_ZrInO4_2702.yaml_relaxed.cif,-2.365902,llama2_70B_0.7_1.0_ZrInO4_2702.yaml,3.0833333333333335,1.3819269959814167
LLaMA2-70B,llama2_70B_1.0_0.7_Ce2ZnPt_4808.yaml_relaxed.cif,-0.0009946376,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce2ZnPt_4808.yaml_relaxed.cif,-0.6085789,llama2_70B_1.0_0.7_Ce2ZnPt_4808.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_HoPt4_4402.yaml_relaxed.cif,-0.0013114549,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HoPt4_4402.yaml_relaxed.cif,-0.8039564,llama2_70B_1.0_0.7_HoPt4_4402.yaml,8.05,1.395528573695286
LLaMA2-70B,llama2_70B_1.0_0.7_Dy6Cu_4482.yaml_relaxed.cif,-0.0011679456,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy6Cu_4482.yaml_relaxed.cif,1.2971823,llama2_70B_1.0_0.7_Dy6Cu_4482.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_0.7_Gd2PdRh_4536.yaml_relaxed.cif,-0.0007971488,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd2PdRh_4536.yaml_relaxed.cif,-0.818905,llama2_70B_1.0_0.7_Gd2PdRh_4536.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_KCdSe3_4172.yaml_relaxed.cif,1.0026718,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KCdSe3_4172.yaml_relaxed.cif,-0.38460207,llama2_70B_1.0_0.7_KCdSe3_4172.yaml,5.4,1.9595917942265424
LLaMA2-70B,llama2_70B_1.0_0.7_LaCoO4_3977.yaml_relaxed.cif,0.9995464,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaCoO4_3977.yaml_relaxed.cif,-2.0147648,llama2_70B_1.0_0.7_LaCoO4_3977.yaml,2.0,1.5275252316519468
LLaMA2-70B,llama2_70B_1.0_0.7_KSe_4957.yaml_relaxed.cif,-0.0016130619,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KSe_4957.yaml_relaxed.cif,-0.52969277,llama2_70B_1.0_0.7_KSe_4957.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Cd3HgO4_4072.yaml_relaxed.cif,0.10093536,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cd3HgO4_4072.yaml_relaxed.cif,-1.1959022,llama2_70B_1.0_0.7_Cd3HgO4_4072.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_CsTlF2_4030.yaml_relaxed.cif,0.99829865,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsTlF2_4030.yaml_relaxed.cif,-2.43124,llama2_70B_1.0_0.7_CsTlF2_4030.yaml,6.0,0.0
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LLaMA2-70B,llama2_70B_1.0_0.7_Ba2HgS_4691.yaml_relaxed.cif,-0.0013339147,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2HgS_4691.yaml_relaxed.cif,-1.4549437,llama2_70B_1.0_0.7_Ba2HgS_4691.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2AlNi_3907.yaml_relaxed.cif,-0.00017292425,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2AlNi_3907.yaml_relaxed.cif,-0.19298896,llama2_70B_1.0_0.7_Mg2AlNi_3907.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_CsMnCl2_4994.yaml_relaxed.cif,1.000369,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsMnCl2_4994.yaml_relaxed.cif,-1.5959663,llama2_70B_1.0_0.7_CsMnCl2_4994.yaml,4.5,1.5
LLaMA2-70B,llama2_70B_1.0_0.7_Hf3MnN_3922.yaml_relaxed.cif,-0.0013290755,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Hf3MnN_3922.yaml_relaxed.cif,-0.43617737,llama2_70B_1.0_0.7_Hf3MnN_3922.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K3PCl6_4741.yaml_relaxed.cif,1.0009551,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K3PCl6_4741.yaml_relaxed.cif,-1.793175,llama2_70B_1.0_0.7_K3PCl6_4741.yaml,2.4,1.9595917942265424
LLaMA2-70B,llama2_70B_1.0_0.7_KRu3O8_4043.yaml_relaxed.cif,-0.0019353405,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KRu3O8_4043.yaml_relaxed.cif,-1.4381834,llama2_70B_1.0_0.7_KRu3O8_4043.yaml,3.0,1.4719601443879744
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2MnCuCl6_3901.yaml_relaxed.cif,0.0027472042,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2MnCuCl6_3901.yaml_relaxed.cif,-1.9961191,llama2_70B_1.0_0.7_Ba2MnCuCl6_3901.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_LiTm2Al_3896.yaml_relaxed.cif,-0.00072737783,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiTm2Al_3896.yaml_relaxed.cif,-0.19357555,llama2_70B_1.0_0.7_LiTm2Al_3896.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ce3NiO6_4512.yaml_relaxed.cif,0.99879503,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce3NiO6_4512.yaml_relaxed.cif,-3.2582586,llama2_70B_1.0_0.7_Ce3NiO6_4512.yaml,3.4,1.6852299546352718
LLaMA2-70B,llama2_70B_1.0_0.7_CsSbS3_4563.yaml_relaxed.cif,0.96287,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CsSbS3_4563.yaml_relaxed.cif,-0.95080996,llama2_70B_1.0_0.7_CsSbS3_4563.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Eu7O4_3930.yaml_relaxed.cif,-0.0047218055,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Eu7O4_3930.yaml_relaxed.cif,-2.3293927,llama2_70B_1.0_0.7_Eu7O4_3930.yaml,3.6363636363636362,1.2264306875665492
LLaMA2-70B,llama2_70B_1.0_0.7_Gd2GaPd_4917.yaml_relaxed.cif,-0.0005402528,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd2GaPd_4917.yaml_relaxed.cif,-0.78590894,llama2_70B_1.0_0.7_Gd2GaPd_4917.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_LiMnPd2_4781.yaml_relaxed.cif,-0.00033355132,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LiMnPd2_4781.yaml_relaxed.cif,-0.36474574,llama2_70B_1.0_0.7_LiMnPd2_4781.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ba2AlHg_4076.yaml_relaxed.cif,-0.00067473203,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ba2AlHg_4076.yaml_relaxed.cif,-0.303531,llama2_70B_1.0_0.7_Ba2AlHg_4076.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2AlPt3_3872.yaml_relaxed.cif,-0.0003190711,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2AlPt3_3872.yaml_relaxed.cif,-0.7215904,llama2_70B_1.0_0.7_Mg2AlPt3_3872.yaml,7.666666666666667,3.986086914367133
LLaMA2-70B,llama2_70B_1.0_0.7_Ce3Cu_4472.yaml_relaxed.cif,-0.0011249855,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ce3Cu_4472.yaml_relaxed.cif,0.12980518,llama2_70B_1.0_0.7_Ce3Cu_4472.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_KPO6_4087.yaml_relaxed.cif,1.0003517,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KPO6_4087.yaml_relaxed.cif,-1.4453441,llama2_70B_1.0_0.7_KPO6_4087.yaml,1.625,1.3169567191065923
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2CuSn_4317.yaml_relaxed.cif,-0.00028222054,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2CuSn_4317.yaml_relaxed.cif,-0.4906127,llama2_70B_1.0_0.7_Dy2CuSn_4317.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Dy2PtAu_4870.yaml_relaxed.cif,-0.0011386536,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy2PtAu_4870.yaml_relaxed.cif,-1.08414,llama2_70B_1.0_0.7_Dy2PtAu_4870.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2GaIr_4035.yaml_relaxed.cif,0.0006249249,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2GaIr_4035.yaml_relaxed.cif,-0.3547448,llama2_70B_1.0_0.7_Mg2GaIr_4035.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ho2Al3_3953.yaml_relaxed.cif,0.0001321286,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho2Al3_3953.yaml_relaxed.cif,-0.41297558,llama2_70B_1.0_0.7_Ho2Al3_3953.yaml,5.6,1.3564659966250536
LLaMA2-70B,llama2_70B_1.0_0.7_Cs2SnIr_4344.yaml_relaxed.cif,0.002035588,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cs2SnIr_4344.yaml_relaxed.cif,0.7640898,llama2_70B_1.0_0.7_Cs2SnIr_4344.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_KRuO2_4578.yaml_relaxed.cif,0.99848163,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_KRuO2_4578.yaml_relaxed.cif,-1.5117801,llama2_70B_1.0_0.7_KRuO2_4578.yaml,2.3333333333333335,1.4907119849998598
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LLaMA2-70B,llama2_70B_1.0_0.7_Dy3Sn_4103.yaml_relaxed.cif,0.00015738606,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Dy3Sn_4103.yaml_relaxed.cif,-0.44846725,llama2_70B_1.0_0.7_Dy3Sn_4103.yaml,12.0,0.0
LLaMA2-70B,llama2_70B_0.7_1.0_Zr3AlO6_2682.yaml_relaxed.cif,0.9912716,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_0.7_1.0_Zr3AlO6_2682.yaml_relaxed.cif,-3.3646185,llama2_70B_0.7_1.0_Zr3AlO6_2682.yaml,3.0,2.449489742783178
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LLaMA2-70B,llama2_70B_1.0_0.7_DyCdPd2_4547.yaml_relaxed.cif,0.00012721866,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_DyCdPd2_4547.yaml_relaxed.cif,-0.7288345,llama2_70B_1.0_0.7_DyCdPd2_4547.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2AlAu_3996.yaml_relaxed.cif,0.00054908544,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2AlAu_3996.yaml_relaxed.cif,-0.3489856,llama2_70B_1.0_0.7_Mg2AlAu_3996.yaml,8.0,0.0
LLaMA2-70B,llama2_70B_1.0_0.7_Ho3CuO8_4274.yaml_relaxed.cif,0.9992217,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Ho3CuO8_4274.yaml_relaxed.cif,-2.5820441,llama2_70B_1.0_0.7_Ho3CuO8_4274.yaml,2.3333333333333335,1.7480147469502527
LLaMA2-70B,llama2_70B_1.0_0.7_LaNd(CuO3)2_4760.yaml_relaxed.cif,-0.0023273677,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_LaNd(CuO3)2_4760.yaml_relaxed.cif,-2.3801193,llama2_70B_1.0_0.7_LaNd(CuO3)2_4760.yaml,3.4,1.7435595774162693
LLaMA2-70B,llama2_70B_1.0_0.7_Mg2AlPt7_4311.yaml_relaxed.cif,-0.0012894794,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Mg2AlPt7_4311.yaml_relaxed.cif,-0.65312994,llama2_70B_1.0_0.7_Mg2AlPt7_4311.yaml,8.5,1.8027756377319946
LLaMA2-70B,llama2_70B_1.0_0.7_Gd3AlN_4683.yaml_relaxed.cif,-0.00039051473,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Gd3AlN_4683.yaml_relaxed.cif,-0.93679166,llama2_70B_1.0_0.7_Gd3AlN_4683.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_K2HgAuCl6_4545.yaml_relaxed.cif,-0.0037053898,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_K2HgAuCl6_4545.yaml_relaxed.cif,-1.3889059,llama2_70B_1.0_0.7_K2HgAuCl6_4545.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_Cu(NiO)3_4019.yaml_relaxed.cif,-0.0015987381,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_Cu(NiO)3_4019.yaml_relaxed.cif,-0.61771715,llama2_70B_1.0_0.7_Cu(NiO)3_4019.yaml,5.142857142857143,0.9897433186107869
LLaMA2-70B,llama2_70B_1.0_0.7_HfGaRu3_4359.yaml_relaxed.cif,-0.0022132173,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_HfGaRu3_4359.yaml_relaxed.cif,1.1526991,llama2_70B_1.0_0.7_HfGaRu3_4359.yaml,4.8,3.919183588453085
LLaMA2-70B,llama2_70B_1.0_0.7_CuNi3O4_4896.yaml_relaxed.cif,-0.0023486726,,/home/xqhan/InvDesFlow3.0/PhononBench/crystal-text-llm/llama2_70B-relaxed/gpu2_part0/llama2_70B_1.0_0.7_CuNi3O4_4896.yaml_relaxed.cif,-0.88605034,llama2_70B_1.0_0.7_CuNi3O4_4896.yaml,6.0,0.0
CrystalLLM-no-sg,formula_ErSc2Zn3_gen_6914_relaxed__1_relaxed.cif,-0.0021887124,-7.06348198014579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSc2Zn3_gen_6914_relaxed__1_relaxed.cif,-0.36211604,ErSc2Zn3_gen_6914_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_In2Ag6Sn4Au_gen_454_relaxed__1_relaxed.cif,-8.397177e-05,-0.4171102318266267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Ag6Sn4Au_gen_454_relaxed__1_relaxed.cif,-0.07348825,In2Ag6Sn4Au_gen_454_relaxed__1,7.25,1.299038105676658
CrystalLLM-no-sg,formula_ErIr3_gen_2461_relaxed__1_relaxed.cif,-0.00046979636,-1.4124674600591407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErIr3_gen_2461_relaxed__1_relaxed.cif,-0.61687446,ErIr3_gen_2461_relaxed__1,5.5,2.0615528128088303
CrystalLLM-no-sg,formula_HfZrSc2_gen_7222_relaxed__1_relaxed.cif,-0.0002740845,-2.949794146667612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrSc2_gen_7222_relaxed__1_relaxed.cif,0.036275133,HfZrSc2_gen_7222_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_F2_gen_5846_relaxed__1_relaxed.cif,1.0007387,-2.4458738488710003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_F2_gen_5846_relaxed__1_relaxed.cif,0.44653222,F2_gen_5846_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_GaNi2Ge_gen_2680_relaxed__1_relaxed.cif,-6.805733e-05,-6.258307928881431e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaNi2Ge_gen_2680_relaxed__1_relaxed.cif,-0.26704946,GaNi2Ge_gen_2680_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Eu2HoSbO6_gen_1073_relaxed__1_relaxed.cif,0.00014692917,-8.07929390268469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2HoSbO6_gen_1073_relaxed__1_relaxed.cif,-2.8415055,Eu2HoSbO6_gen_1073_relaxed__1,3.8,1.1661903789690602
CrystalLLM-no-sg,formula_HfAl2Au3_gen_7406_relaxed__1_relaxed.cif,0.0006578937,-1.3025004649029055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfAl2Au3_gen_7406_relaxed__1_relaxed.cif,-0.48084608,HfAl2Au3_gen_7406_relaxed__1,6.5,2.217355782608345
CrystalLLM-no-sg,formula_FePt5_gen_6211_relaxed__1_relaxed.cif,-0.00086158514,-0.6891431851099293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FePt5_gen_6211_relaxed__1_relaxed.cif,-0.15251316,FePt5_gen_6211_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_HoRhPb2_gen_8393_relaxed__1_relaxed.cif,0.00044316798,-3.4657252630759667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoRhPb2_gen_8393_relaxed__1_relaxed.cif,-0.24726579,HoRhPb2_gen_8393_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_ErLuNiPd_gen_1088_relaxed__1_relaxed.cif,-0.0006454289,-0.9243417835016612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErLuNiPd_gen_1088_relaxed__1_relaxed.cif,-0.627839,ErLuNiPd_gen_1088_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ga5Ag_gen_5040_relaxed__1_relaxed.cif,-0.00058542565,-0.276602671619452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga5Ag_gen_5040_relaxed__1_relaxed.cif,-0.025090009,Ga5Ag_gen_5040_relaxed__1,7.666666666666667,4.384315479321969
CrystalLLM-no-sg,formula_Ho4SbTeAs2_gen_11223_relaxed__1_relaxed.cif,-0.0011110753,-1.674824591918475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4SbTeAs2_gen_11223_relaxed__1_relaxed.cif,-1.5709734,Ho4SbTeAs2_gen_11223_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-no-sg,formula_In2SnSb2Au7_gen_2384_relaxed__1_relaxed.cif,0.000116325915,-0.0383987032653914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2SnSb2Au7_gen_2384_relaxed__1_relaxed.cif,-0.21695253,In2SnSb2Au7_gen_2384_relaxed__1,5.2,1.8330302779823362
CrystalLLM-no-sg,formula_GeIr4Rh5_gen_8369_relaxed__1_relaxed.cif,-0.0010515638,-1.701286908421057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeIr4Rh5_gen_8369_relaxed__1_relaxed.cif,0.33353487,GeIr4Rh5_gen_8369_relaxed__1,6.2,1.5362291495737217
CrystalLLM-no-sg,formula_HfMn2Ga3_gen_1596_relaxed__1_relaxed.cif,-0.0007264577,-1.5068367586150733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfMn2Ga3_gen_1596_relaxed__1_relaxed.cif,-0.010962188,HfMn2Ga3_gen_1596_relaxed__1,2.857142857142857,2.099562636671296
CrystalLLM-no-sg,formula_ErHf2As5_gen_343_relaxed__1_relaxed.cif,-0.0032671131,-0.6812244502806454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErHf2As5_gen_343_relaxed__1_relaxed.cif,-0.40488058,ErHf2As5_gen_343_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Fe2SnSe3_gen_1399_relaxed__1_relaxed.cif,0.00021378323,-0.698103509003936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe2SnSe3_gen_1399_relaxed__1_relaxed.cif,-0.07886043,Fe2SnSe3_gen_1399_relaxed__1,3.8333333333333335,1.3437096247164249
CrystalLLM-no-sg,formula_IBrO5_gen_2553_relaxed__1_relaxed.cif,1.0071303,-13.457464876694583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_IBrO5_gen_2553_relaxed__1_relaxed.cif,-0.15317245,IBrO5_gen_2553_relaxed__1,1.4285714285714286,1.049781318335648
CrystalLLM-no-sg,formula_GePdPt2_gen_8339_relaxed__1_relaxed.cif,-0.0006160736,-3.604365951614333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GePdPt2_gen_8339_relaxed__1_relaxed.cif,0.60870814,GePdPt2_gen_8339_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ho6In2Os_gen_3803_relaxed__1_relaxed.cif,0.00035077706,-8.313868239675494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho6In2Os_gen_3803_relaxed__1_relaxed.cif,-0.29892218,Ho6In2Os_gen_3803_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ho2Ge2Rh_gen_10171_relaxed__1_relaxed.cif,5.066395e-06,-1.268016925665862e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Ge2Rh_gen_10171_relaxed__1_relaxed.cif,-0.99854696,Ho2Ge2Rh_gen_10171_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_In2Ag3F7_gen_3423_relaxed__1_relaxed.cif,1.0063397,-1.3422147758858074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Ag3F7_gen_3423_relaxed__1_relaxed.cif,-2.1794322,In2Ag3F7_gen_3423_relaxed__1,2.6,1.624807680927192
CrystalLLM-no-sg,formula_ErZrZn_gen_5534_relaxed__1_relaxed.cif,-0.0016180165,-0.9207437094080642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErZrZn_gen_5534_relaxed__1_relaxed.cif,-0.20074575,ErZrZn_gen_5534_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ga2Br3_gen_11967_relaxed__1_relaxed.cif,0.9973273,-3.135840487485962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2Br3_gen_11967_relaxed__1_relaxed.cif,-1.039909,Ga2Br3_gen_11967_relaxed__1,2.8,0.9797958971132713
CrystalLLM-no-sg,formula_EuCuBi2_gen_10234_relaxed__1_relaxed.cif,0.0003702417,-7.732191044545845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuCuBi2_gen_10234_relaxed__1_relaxed.cif,-0.4381449,EuCuBi2_gen_10234_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_InCuS2_gen_7535_relaxed__1_relaxed.cif,-0.000881508,-0.1395898746511975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCuS2_gen_7535_relaxed__1_relaxed.cif,-0.80138385,InCuS2_gen_7535_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_EuAgPtPb_gen_2786_relaxed__1_relaxed.cif,-0.00020015985,-3.3026974956545048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuAgPtPb_gen_2786_relaxed__1_relaxed.cif,-0.22660533,EuAgPtPb_gen_2786_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Ga6Ge2Pt_gen_8196_relaxed__1_relaxed.cif,-0.00049350783,-1.1663192827438231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga6Ge2Pt_gen_8196_relaxed__1_relaxed.cif,-0.4089032,Ga6Ge2Pt_gen_8196_relaxed__1,3.875,2.027159342528357
CrystalLLM-no-sg,formula_Hf3TiC3N_gen_4823_relaxed__1_relaxed.cif,-0.00090175867,-17.774660488621095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3TiC3N_gen_4823_relaxed__1_relaxed.cif,-0.506371,Hf3TiC3N_gen_4823_relaxed__1,2.25,1.7853571071357126
CrystalLLM-no-sg,formula_Ho5Lu_gen_10714_relaxed__1_relaxed.cif,-0.0008472428,-0.4502717035420043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5Lu_gen_10714_relaxed__1_relaxed.cif,0.015019149,Ho5Lu_gen_10714_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_EuHg3_gen_9756_relaxed__1_relaxed.cif,-0.00048322603,-6.302846534085133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuHg3_gen_9756_relaxed__1_relaxed.cif,-0.41233376,EuHg3_gen_9756_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HIF10_gen_7935_relaxed__1_relaxed.cif,1.0007745,-2.886558349826819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HIF10_gen_7935_relaxed__1_relaxed.cif,-1.109215,HIF10_gen_7935_relaxed__1,1.2727272727272727,0.8624393618641034
CrystalLLM-no-sg,formula_HfZrS4_gen_11551_relaxed__1_relaxed.cif,0.8544179,-9.344591372922177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrS4_gen_11551_relaxed__1_relaxed.cif,-1.8997024,HfZrS4_gen_11551_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_GaNi2Pt3O8_gen_10938_relaxed__1_relaxed.cif,0.997494,-3.076225024965136e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaNi2Pt3O8_gen_10938_relaxed__1_relaxed.cif,-0.9184036,GaNi2Pt3O8_gen_10938_relaxed__1,2.6153846153846154,1.688807569238473
CrystalLLM-no-sg,formula_Hf2Si2Pt_gen_7073_relaxed__1_relaxed.cif,0.00010671094,-7.262297009782554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Si2Pt_gen_7073_relaxed__1_relaxed.cif,-0.9807397,Hf2Si2Pt_gen_7073_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_H5SNCl_gen_11097_relaxed__1_relaxed.cif,1.0000699,-41.84612102784226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H5SNCl_gen_11097_relaxed__1_relaxed.cif,-0.18049514,H5SNCl_gen_11097_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_InAu3_gen_7176_relaxed__1_relaxed.cif,0.0005791113,-7.307847353585674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InAu3_gen_7176_relaxed__1_relaxed.cif,-0.1152332,InAu3_gen_7176_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_In11Hg8_gen_7476_relaxed__1_relaxed.cif,-0.0017406568,-0.5387640467485453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In11Hg8_gen_7476_relaxed__1_relaxed.cif,-0.00701119,In11Hg8_gen_7476_relaxed__1,7.0,0.5773502691896257
CrystalLLM-no-sg,formula_HfInSi_gen_2372_relaxed__1_relaxed.cif,1.8201768e-05,-0.5527054247409929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfInSi_gen_2372_relaxed__1_relaxed.cif,-0.3076911,HfInSi_gen_2372_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Ho5Mg(TlTe4)2_gen_9637_relaxed__1_relaxed.cif,1.0011612,-0.0431346449431775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5Mg(TlTe4)2_gen_9637_relaxed__1_relaxed.cif,-1.2916567,Ho5Mg(TlTe4)2_gen_9637_relaxed__1,3.7333333333333334,1.1234866364235143
CrystalLLM-no-sg,formula_HoTiSi2Ni_gen_6472_relaxed__1_relaxed.cif,-0.00015490502,-1.9520973083456643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTiSi2Ni_gen_6472_relaxed__1_relaxed.cif,-0.7675024,HoTiSi2Ni_gen_6472_relaxed__1,3.8,1.16619037896906
CrystalLLM-no-sg,formula_InNi3Sn7_gen_10643_relaxed__1_relaxed.cif,0.00050309673,-3.1460624984828423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InNi3Sn7_gen_10643_relaxed__1_relaxed.cif,-0.01565519,InNi3Sn7_gen_10643_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ga2NiAsO8_gen_11758_relaxed__1_relaxed.cif,0.9963577,-2.9556322593948847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2NiAsO8_gen_11758_relaxed__1_relaxed.cif,-1.5891038,Ga2NiAsO8_gen_11758_relaxed__1,2.3636363636363638,1.4316377952748747
CrystalLLM-no-sg,formula_GaFe3N_gen_11909_relaxed__1_relaxed.cif,0.00022103637,1.495780690434642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaFe3N_gen_11909_relaxed__1_relaxed.cif,-0.21877879,GaFe3N_gen_11909_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Er4GaRu_gen_600_relaxed__1_relaxed.cif,-0.001448594,-8.910271855317583e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4GaRu_gen_600_relaxed__1_relaxed.cif,-0.52216446,Er4GaRu_gen_600_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_HoAl2Rh3_gen_6748_relaxed__1_relaxed.cif,0.0003414899,-2.065346918027005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAl2Rh3_gen_6748_relaxed__1_relaxed.cif,-0.96045685,HoAl2Rh3_gen_6748_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_In3(Cu7H)2_gen_10518_relaxed__1_relaxed.cif,0.00087239593,-2.5679902827873096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3(Cu7H)2_gen_10518_relaxed__1_relaxed.cif,0.19544938,In3(Cu7H)2_gen_10518_relaxed__1,3.3333333333333335,3.681787005729087
CrystalLLM-no-sg,formula_HoSe_gen_5760_relaxed__1_relaxed.cif,-0.0020291507,-1.2451114400982013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoSe_gen_5760_relaxed__1_relaxed.cif,-1.9096919,HoSe_gen_5760_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_EuErInAg_gen_5310_relaxed__1_relaxed.cif,-0.00067875534,-2.164174712146778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuErInAg_gen_5310_relaxed__1_relaxed.cif,0.32916573,EuErInAg_gen_5310_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ErMg2Ag_gen_730_relaxed__1_relaxed.cif,-0.0005290881,-1.85042949241878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMg2Ag_gen_730_relaxed__1_relaxed.cif,-0.2042523,ErMg2Ag_gen_730_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Ho2MnZnC_gen_4548_relaxed__1_relaxed.cif,-0.0016873777,-7.485043963367323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2MnZnC_gen_4548_relaxed__1_relaxed.cif,0.03533338,Ho2MnZnC_gen_4548_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Ho2Al4Rh3Au_gen_4018_relaxed__1_relaxed.cif,0.00029392168,-3.7532579568533753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Al4Rh3Au_gen_4018_relaxed__1_relaxed.cif,-0.6342839,Ho2Al4Rh3Au_gen_4018_relaxed__1,7.25,1.299038105676658
CrystalLLM-no-sg,formula_ErSc3Cd4_gen_8880_relaxed__1_relaxed.cif,-0.0012945943,-1.0310767137663257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSc3Cd4_gen_8880_relaxed__1_relaxed.cif,-0.37539738,ErSc3Cd4_gen_8880_relaxed__1,8.222222222222221,3.7940824619919713
CrystalLLM-no-sg,formula_Hf2MnRh_gen_7303_relaxed__1_relaxed.cif,-0.0012248307,4.246781464626264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2MnRh_gen_7303_relaxed__1_relaxed.cif,-0.5930041,Hf2MnRh_gen_7303_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_InFeO3_gen_11995_relaxed__1_relaxed.cif,-0.0005662814,-2.7754040459485585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InFeO3_gen_11995_relaxed__1_relaxed.cif,-1.8802643,InFeO3_gen_11995_relaxed__1,4.4,1.019803902718557
CrystalLLM-no-sg,formula_Hf3InH_gen_4112_relaxed__1_relaxed.cif,-0.00090418756,-3.5567650169524994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3InH_gen_4112_relaxed__1_relaxed.cif,-0.30870852,Hf3InH_gen_4112_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ho6ZnWO11_gen_7423_relaxed__1_relaxed.cif,0.9996346,-0.2596868628853331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho6ZnWO11_gen_7423_relaxed__1_relaxed.cif,-3.0979238,Ho6ZnWO11_gen_7423_relaxed__1,2.823529411764706,2.120912514978817
CrystalLLM-no-sg,formula_In(GaAg3)3_gen_4088_relaxed__1_relaxed.cif,-0.00045467168,-2.3840649039476265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In(GaAg3)3_gen_4088_relaxed__1_relaxed.cif,-0.013097584,In(GaAg3)3_gen_4088_relaxed__1,4.909090909090909,2.8429992311112526
CrystalLLM-no-sg,formula_InSnHg_gen_10556_relaxed__1_relaxed.cif,-0.00048081577,-0.4299260737141679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InSnHg_gen_10556_relaxed__1_relaxed.cif,-0.016332477,InSnHg_gen_10556_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_GaSiRu2_gen_9717_relaxed__1_relaxed.cif,-0.0010751188,-1.5871842776003384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaSiRu2_gen_9717_relaxed__1_relaxed.cif,-0.3929062,GaSiRu2_gen_9717_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Hg(OsO4)2_gen_8781_relaxed__1_relaxed.cif,-0.001984287,-4.062315953657331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg(OsO4)2_gen_8781_relaxed__1_relaxed.cif,-0.9455106,Hg(OsO4)2_gen_8781_relaxed__1,2.0,1.4719601443879744
CrystalLLM-no-sg,formula_Ho5In2Ru_gen_1567_relaxed__1_relaxed.cif,4.9628317e-05,6.459226543338637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5In2Ru_gen_1567_relaxed__1_relaxed.cif,-0.32955164,Ho5In2Ru_gen_1567_relaxed__1,3.6,1.9078784028338915
CrystalLLM-no-sg,formula_InBiPb2_gen_2222_relaxed__1_relaxed.cif,0.00047913566,-1.0221642797683468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InBiPb2_gen_2222_relaxed__1_relaxed.cif,0.027939469,InBiPb2_gen_2222_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Ho3Zr2Tl7_gen_4911_relaxed__1_relaxed.cif,-0.00059589,-1.6872455317253523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Zr2Tl7_gen_4911_relaxed__1_relaxed.cif,-0.15852118,Ho3Zr2Tl7_gen_4911_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_In2Ag2PdAu2_gen_3049_relaxed__1_relaxed.cif,-0.0012795106,-0.2763234429519359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Ag2PdAu2_gen_3049_relaxed__1_relaxed.cif,-0.20387042,In2Ag2PdAu2_gen_3049_relaxed__1,9.0,2.516611478423583
CrystalLLM-no-sg,formula_GaPbF6_gen_7154_relaxed__1_relaxed.cif,0.99959636,-7.862452861093874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaPbF6_gen_7154_relaxed__1_relaxed.cif,-2.7366447,GaPbF6_gen_7154_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_In2Sn3Hg7_gen_447_relaxed__1_relaxed.cif,0.00034180284,-1.185450880611884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Sn3Hg7_gen_447_relaxed__1_relaxed.cif,-0.01425232,In2Sn3Hg7_gen_447_relaxed__1,6.666666666666667,2.9439202887759492
CrystalLLM-no-sg,formula_Ho6Hg2N_gen_3883_relaxed__1_relaxed.cif,-0.0017129928,-1.0797321240352099e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho6Hg2N_gen_3883_relaxed__1_relaxed.cif,-0.652741,Ho6Hg2N_gen_3883_relaxed__1,2.6666666666666665,1.9436506316151
CrystalLLM-no-sg,formula_In3BiAu_gen_8180_relaxed__1_relaxed.cif,-0.0001944974,-0.2018094869603306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3BiAu_gen_8180_relaxed__1_relaxed.cif,-0.09298797,In3BiAu_gen_8180_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_H8(PdRh)3_gen_7481_relaxed__1_relaxed.cif,-0.0011299439,-13.490299335203812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H8(PdRh)3_gen_7481_relaxed__1_relaxed.cif,-0.15923071,H8(PdRh)3_gen_7481_relaxed__1,3.0,1.0606601717798212
CrystalLLM-no-sg,formula_HfZrNi2_gen_3026_relaxed__1_relaxed.cif,0.00053989515,-1.622717602298947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrNi2_gen_3026_relaxed__1_relaxed.cif,-0.38682282,HfZrNi2_gen_3026_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_FeRh4_gen_1920_relaxed__1_relaxed.cif,-0.002814535,-8.164553413423666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeRh4_gen_1920_relaxed__1_relaxed.cif,0.0051063895,FeRh4_gen_1920_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_H5S2O9_gen_1385_relaxed__1_relaxed.cif,0.0038696267,-52.24755997698183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H5S2O9_gen_1385_relaxed__1_relaxed.cif,-0.10202133,H5S2O9_gen_1385_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_ErScPd2_gen_7390_relaxed__1_relaxed.cif,-0.00011534989,-0.9418358465351744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErScPd2_gen_7390_relaxed__1_relaxed.cif,-0.9012381,ErScPd2_gen_7390_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ho3PdO6_gen_9533_relaxed__1_relaxed.cif,1.0007794,-0.7908923173739273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3PdO6_gen_9533_relaxed__1_relaxed.cif,-3.165966,Ho3PdO6_gen_9533_relaxed__1,3.4,1.9078784028338913
CrystalLLM-no-sg,formula_HfZr2Cu_gen_9254_relaxed__1_relaxed.cif,0.00011405721,-6.999696982243288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZr2Cu_gen_9254_relaxed__1_relaxed.cif,-0.06999487,HfZr2Cu_gen_9254_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Hf2AlTl_gen_5771_relaxed__1_relaxed.cif,-0.00080598146,-1.3585494754544043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2AlTl_gen_5771_relaxed__1_relaxed.cif,-0.1341133,Hf2AlTl_gen_5771_relaxed__1,8.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ho7O13_gen_1767_relaxed__1_relaxed.cif,1.0006461,-1.5054619441863273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho7O13_gen_1767_relaxed__1_relaxed.cif,-3.8284488,Ho7O13_gen_1767_relaxed__1,4.166666666666667,1.3017082793177757
CrystalLLM-no-sg,formula_HfVO4_gen_11112_relaxed__1_relaxed.cif,0.995926,-2.080735470276377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfVO4_gen_11112_relaxed__1_relaxed.cif,-3.1884825,HfVO4_gen_11112_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_GeBiAu3_gen_8778_relaxed__1_relaxed.cif,-5.666539e-05,-0.7222209687301884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeBiAu3_gen_8778_relaxed__1_relaxed.cif,-0.016337797,GeBiAu3_gen_8778_relaxed__1,6.4,0.7999999999999999
CrystalLLM-no-sg,formula_HgBi3Pt_gen_4678_relaxed__1_relaxed.cif,-0.0010953546,-0.2806366645360524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgBi3Pt_gen_4678_relaxed__1_relaxed.cif,-0.24848266,HgBi3Pt_gen_4678_relaxed__1,2.8,1.7204650534085253
CrystalLLM-no-sg,formula_Ga3Ag7Au_gen_6119_relaxed__1_relaxed.cif,4.0359795e-05,-1.311121850161206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga3Ag7Au_gen_6119_relaxed__1_relaxed.cif,-0.05843693,Ga3Ag7Au_gen_6119_relaxed__1,6.7272727272727275,0.7496555682941201
CrystalLLM-no-sg,formula_HoTmMn4_gen_4236_relaxed__1_relaxed.cif,-0.002639871,-4.708743915076502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTmMn4_gen_4236_relaxed__1_relaxed.cif,0.48435876,HoTmMn4_gen_4236_relaxed__1,6.0,3.0983866769659336
CrystalLLM-no-sg,formula_HfTi2Ag_gen_10129_relaxed__1_relaxed.cif,-0.0008254014,-2.111536717557617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTi2Ag_gen_10129_relaxed__1_relaxed.cif,0.007816538,HfTi2Ag_gen_10129_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Eu3Lu13_gen_566_relaxed__1_relaxed.cif,-0.00039499253,-5.455439547136352e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu3Lu13_gen_566_relaxed__1_relaxed.cif,-0.014334083,Eu3Lu13_gen_566_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HoScTlAg_gen_9749_relaxed__1_relaxed.cif,-0.0011376739,-2.729259499458627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoScTlAg_gen_9749_relaxed__1_relaxed.cif,0.28389996,HoScTlAg_gen_9749_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HgPbAu2_gen_6493_relaxed__1_relaxed.cif,0.00092013925,-0.8279165646164731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPbAu2_gen_6493_relaxed__1_relaxed.cif,0.027662575,HgPbAu2_gen_6493_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Ga5Rh3Au2_gen_577_relaxed__1_relaxed.cif,-0.000642281,-2.0607557271020265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga5Rh3Au2_gen_577_relaxed__1_relaxed.cif,-0.2666894,Ga5Rh3Au2_gen_577_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Ho8Te4As3S_gen_833_relaxed__1_relaxed.cif,0.32013914,-1.105498586406302e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho8Te4As3S_gen_833_relaxed__1_relaxed.cif,-1.7069612,Ho8Te4As3S_gen_833_relaxed__1,5.111111111111111,1.7284832429004495
CrystalLLM-no-sg,formula_HgS_gen_10473_relaxed__1_relaxed.cif,0.99910975,-0.3558427311827089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgS_gen_10473_relaxed__1_relaxed.cif,-0.39304864,HgS_gen_10473_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Ho5TaN6_gen_346_relaxed__1_relaxed.cif,-0.00029496476,-6.474378599298042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5TaN6_gen_346_relaxed__1_relaxed.cif,-0.5386529,Ho5TaN6_gen_346_relaxed__1,2.2857142857142856,2.6029810226126564
CrystalLLM-no-sg,formula_In2Sn2NO4_gen_10581_relaxed__1_relaxed.cif,0.0028265119,-5.678415269675328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Sn2NO4_gen_10581_relaxed__1_relaxed.cif,-0.9044241,In2Sn2NO4_gen_10581_relaxed__1,3.5555555555555554,1.8324913891634047
CrystalLLM-no-sg,formula_Fe3SnC_gen_8775_relaxed__1_relaxed.cif,0.001601614,8.659893396421249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe3SnC_gen_8775_relaxed__1_relaxed.cif,0.026676044,Fe3SnC_gen_8775_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_HoHfSc2N4_gen_932_relaxed__1_relaxed.cif,0.0011262372,-10.07787657043204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoHfSc2N4_gen_932_relaxed__1_relaxed.cif,-1.3906529,HoHfSc2N4_gen_932_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_GdB2Os3_gen_3657_relaxed__1_relaxed.cif,-0.0006063506,-1.6063375682111884e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GdB2Os3_gen_3657_relaxed__1_relaxed.cif,-0.39036787,GdB2Os3_gen_3657_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-no-sg,formula_Er6Si2Te3_gen_1190_relaxed__1_relaxed.cif,-0.0015077665,-1.050860565621655e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er6Si2Te3_gen_1190_relaxed__1_relaxed.cif,-1.1961412,Er6Si2Te3_gen_1190_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_GdSe2_gen_2992_relaxed__1_relaxed.cif,0.9975244,-1.6385963565342285e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GdSe2_gen_2992_relaxed__1_relaxed.cif,-1.8316063,GdSe2_gen_2992_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_ErCuSn_gen_137_relaxed__1_relaxed.cif,0.0014098063,-2.231057809891144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCuSn_gen_137_relaxed__1_relaxed.cif,-0.57290906,ErCuSn_gen_137_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_HoTm3Sn4_gen_5005_relaxed__1_relaxed.cif,0.0004991889,-1.4968377586965331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTm3Sn4_gen_5005_relaxed__1_relaxed.cif,-0.529704,HoTm3Sn4_gen_5005_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_EuAg2_gen_5450_relaxed__1_relaxed.cif,-0.002024904,-0.5802592908932019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuAg2_gen_5450_relaxed__1_relaxed.cif,-0.3213898,EuAg2_gen_5450_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_ErMgPtRh_gen_2744_relaxed__1_relaxed.cif,-0.0008254796,-3.317843992106442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMgPtRh_gen_2744_relaxed__1_relaxed.cif,-0.5935784,ErMgPtRh_gen_2744_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_In2SbI_gen_332_relaxed__1_relaxed.cif,-0.0006324686,-0.5016751615532185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2SbI_gen_332_relaxed__1_relaxed.cif,-0.42941883,In2SbI_gen_332_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Fe2Rh_gen_4553_relaxed__1_relaxed.cif,-0.0011728033,-0.5760799747313697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe2Rh_gen_4553_relaxed__1_relaxed.cif,0.471198,Fe2Rh_gen_4553_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Eu2TlSb_gen_1005_relaxed__1_relaxed.cif,-0.0016803443,-7.167223491715675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2TlSb_gen_1005_relaxed__1_relaxed.cif,-0.5232105,Eu2TlSb_gen_1005_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Ho2GaPd_gen_3064_relaxed__1_relaxed.cif,-0.0008028783,-1.4021615354086718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2GaPd_gen_3064_relaxed__1_relaxed.cif,-0.7999828,Ho2GaPd_gen_3064_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ErHfPd_gen_10816_relaxed__1_relaxed.cif,-0.00058874115,-2.2293310146035314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErHfPd_gen_10816_relaxed__1_relaxed.cif,-0.10117266,ErHfPd_gen_10816_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_HoTl3Sb3S8_gen_5769_relaxed__1_relaxed.cif,1.0039598,-1.738956680074306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTl3Sb3S8_gen_5769_relaxed__1_relaxed.cif,-0.95071673,HoTl3Sb3S8_gen_5769_relaxed__1,3.3333333333333335,2.748737083745107
CrystalLLM-no-sg,formula_HoAl2_gen_4285_relaxed__1_relaxed.cif,0.0010916889,-1.4142912203714784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAl2_gen_4285_relaxed__1_relaxed.cif,-0.34662658,HoAl2_gen_4285_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_HgSbPb4_gen_7095_relaxed__1_relaxed.cif,-0.0022502318,-0.5778066616091192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgSbPb4_gen_7095_relaxed__1_relaxed.cif,-0.049411044,HgSbPb4_gen_7095_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ho4ErMg7_gen_10412_relaxed__1_relaxed.cif,-0.00096040964,-1.4913365908853835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4ErMg7_gen_10412_relaxed__1_relaxed.cif,0.6694224,Ho4ErMg7_gen_10412_relaxed__1,6.4,5.986651818838307
CrystalLLM-no-sg,formula_Hf2ScTlB_gen_4518_relaxed__1_relaxed.cif,-0.0005005151,-1.0318079385378738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2ScTlB_gen_4518_relaxed__1_relaxed.cif,0.12441239,Hf2ScTlB_gen_4518_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Er5TmP6_gen_8634_relaxed__1_relaxed.cif,-0.0011201091,-1.6240311531604663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5TmP6_gen_8634_relaxed__1_relaxed.cif,-1.4672108,Er5TmP6_gen_8634_relaxed__1,3.6363636363636362,1.4937887931959075
CrystalLLM-no-sg,formula_ErTlAg_gen_9331_relaxed__1_relaxed.cif,0.00028613955,-0.5997285311301749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTlAg_gen_9331_relaxed__1_relaxed.cif,-0.28546667,ErTlAg_gen_9331_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Er9Sc7Cd2_gen_3505_relaxed__1_relaxed.cif,-0.0013689995,-1.3228138322625276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er9Sc7Cd2_gen_3505_relaxed__1_relaxed.cif,-0.13758406,Er9Sc7Cd2_gen_3505_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HfTiGe_gen_7637_relaxed__1_relaxed.cif,-0.00014546514,-8.563967844310051e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTiGe_gen_7637_relaxed__1_relaxed.cif,-0.6553985,HfTiGe_gen_7637_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Eu2Al3Ni_gen_4083_relaxed__1_relaxed.cif,-0.0021523647,-1.548688049133214e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2Al3Ni_gen_4083_relaxed__1_relaxed.cif,-0.42568445,Eu2Al3Ni_gen_4083_relaxed__1,8.333333333333334,5.467073155618908
CrystalLLM-no-sg,formula_Ho5Ir2_gen_8878_relaxed__1_relaxed.cif,-0.00022536516,-2.2769358222711182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5Ir2_gen_8878_relaxed__1_relaxed.cif,-0.14578752,Ho5Ir2_gen_8878_relaxed__1,4.857142857142857,4.7034507523298075
CrystalLLM-no-sg,formula_HfTaFe4_gen_11484_relaxed__1_relaxed.cif,-0.00040215254,-5.412707521390633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTaFe4_gen_11484_relaxed__1_relaxed.cif,-0.035306945,HfTaFe4_gen_11484_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Eu2InAg_gen_2590_relaxed__1_relaxed.cif,-0.0015211627,5.5028449156168804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2InAg_gen_2590_relaxed__1_relaxed.cif,-0.41008344,Eu2InAg_gen_2590_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_EuMnCrP_gen_1668_relaxed__1_relaxed.cif,-0.00035464764,-1.9460224458422704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuMnCrP_gen_1668_relaxed__1_relaxed.cif,-0.22276942,EuMnCrP_gen_1668_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_ErZnRhO4_gen_10696_relaxed__1_relaxed.cif,0.9999901,-2.16955289308932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErZnRhO4_gen_10696_relaxed__1_relaxed.cif,-2.124198,ErZnRhO4_gen_10696_relaxed__1,3.7142857142857144,1.6659862556700857
CrystalLLM-no-sg,formula_HfNbCoOs_gen_1868_relaxed__1_relaxed.cif,-0.00053572655,-6.861173446669891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfNbCoOs_gen_1868_relaxed__1_relaxed.cif,1.5117561,HfNbCoOs_gen_1868_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Gd(MoN3)2_gen_503_relaxed__1_relaxed.cif,0.9997287,-4.781331774778815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Gd(MoN3)2_gen_503_relaxed__1_relaxed.cif,-0.6706469,Gd(MoN3)2_gen_503_relaxed__1,2.0,1.632993161855452
CrystalLLM-no-sg,formula_InHg4_gen_9501_relaxed__1_relaxed.cif,-0.0025426596,-0.517800189848624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InHg4_gen_9501_relaxed__1_relaxed.cif,-0.0422491,InHg4_gen_9501_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_ErMgPd8Pb_gen_6184_relaxed__1_relaxed.cif,-0.00047301129,-1.7490093935750322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMgPd8Pb_gen_6184_relaxed__1_relaxed.cif,-0.5064044,ErMgPd8Pb_gen_6184_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Hf6NiPt7_gen_7655_relaxed__1_relaxed.cif,-0.0010379329,-1.2215557713300655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf6NiPt7_gen_7655_relaxed__1_relaxed.cif,-0.998587,Hf6NiPt7_gen_7655_relaxed__1,6.0,1.5118578920369088
CrystalLLM-no-sg,formula_Ho2CSe_gen_6311_relaxed__1_relaxed.cif,-0.0008431226,-2.683753495949461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2CSe_gen_6311_relaxed__1_relaxed.cif,-0.41698387,Ho2CSe_gen_6311_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ho3(TmZn)2_gen_7871_relaxed__1_relaxed.cif,-0.0010895059,-2.3855689657232872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3(TmZn)2_gen_7871_relaxed__1_relaxed.cif,-0.11939402,Ho3(TmZn)2_gen_7871_relaxed__1,3.4285714285714284,1.6781914463529615
CrystalLLM-no-sg,formula_Er4Ge11Ru5_gen_7607_relaxed__1_relaxed.cif,-0.00061394274,-1.058321687458818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4Ge11Ru5_gen_7607_relaxed__1_relaxed.cif,-0.6968597,Er4Ge11Ru5_gen_7607_relaxed__1,4.714285714285714,2.3430313524081035
CrystalLLM-no-sg,formula_Er8GaAg2_gen_6787_relaxed__1_relaxed.cif,-3.632903e-05,-0.026613904542124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er8GaAg2_gen_6787_relaxed__1_relaxed.cif,-0.3463806,Er8GaAg2_gen_6787_relaxed__1,4.333333333333333,1.1055415967851332
CrystalLLM-no-sg,formula_Ho2Ge3Ir4Pd_gen_905_relaxed__1_relaxed.cif,-0.00046733767,-0.0469749401683219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Ge3Ir4Pd_gen_905_relaxed__1_relaxed.cif,-0.8207289,Ho2Ge3Ir4Pd_gen_905_relaxed__1,6.222222222222222,4.2105100714436485
CrystalLLM-no-sg,formula_Fe9Si2Ni5_gen_8767_relaxed__1_relaxed.cif,0.00013896823,-4.522045370203826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe9Si2Ni5_gen_8767_relaxed__1_relaxed.cif,0.86170924,Fe9Si2Ni5_gen_8767_relaxed__1,7.384615384615385,2.84303363270405
CrystalLLM-no-sg,formula_Hf5Sc6Co5_gen_2994_relaxed__1_relaxed.cif,-0.0008683987,-3.710102155320601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf5Sc6Co5_gen_2994_relaxed__1_relaxed.cif,0.59334123,Hf5Sc6Co5_gen_2994_relaxed__1,3.3333333333333335,2.4608038433722332
CrystalLLM-no-sg,formula_EuCdIn2_gen_10642_relaxed__1_relaxed.cif,-0.0019396394,-1.0585446413534378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuCdIn2_gen_10642_relaxed__1_relaxed.cif,-0.34399474,EuCdIn2_gen_10642_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_Er6Te3AsP2_gen_6091_relaxed__1_relaxed.cif,-0.0018653795,-0.2729003051912824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er6Te3AsP2_gen_6091_relaxed__1_relaxed.cif,-1.3998276,Er6Te3AsP2_gen_6091_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Ho2Zn11Cu3_gen_3902_relaxed__1_relaxed.cif,-0.00037938356,-1.6369847987516293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Zn11Cu3_gen_3902_relaxed__1_relaxed.cif,-0.24215326,Ho2Zn11Cu3_gen_3902_relaxed__1,5.5,1.5811388300841898
CrystalLLM-no-sg,formula_HoRh2Pb_gen_9872_relaxed__1_relaxed.cif,-0.00043033063,-2.4177307458292727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoRh2Pb_gen_9872_relaxed__1_relaxed.cif,-0.43888816,HoRh2Pb_gen_9872_relaxed__1,5.5,3.5
CrystalLLM-no-sg,formula_Ho5BiSe10_gen_8326_relaxed__1_relaxed.cif,1.0003675,-1.5069295445760924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5BiSe10_gen_8326_relaxed__1_relaxed.cif,-1.3672235,Ho5BiSe10_gen_8326_relaxed__1,3.5,1.224744871391589
CrystalLLM-no-sg,formula_Ga5NiAg_gen_1450_relaxed__1_relaxed.cif,-0.00091807544,-0.8859877776108344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga5NiAg_gen_1450_relaxed__1_relaxed.cif,-0.05031754,Ga5NiAg_gen_1450_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ho2ZrScBi4_gen_5876_relaxed__1_relaxed.cif,-0.001390513,-1.8257668987540736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2ZrScBi4_gen_5876_relaxed__1_relaxed.cif,-0.5709336,Ho2ZrScBi4_gen_5876_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_HoCuBi2S5_gen_8480_relaxed__1_relaxed.cif,-0.0008600205,-9.339361124684388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCuBi2S5_gen_8480_relaxed__1_relaxed.cif,-0.45700294,HoCuBi2S5_gen_8480_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Hf2Fe2Os_gen_3962_relaxed__1_relaxed.cif,-0.0006022975,-5.531582705404725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Fe2Os_gen_3962_relaxed__1_relaxed.cif,1.1645005,Hf2Fe2Os_gen_3962_relaxed__1,3.2,0.7483314773547882
CrystalLLM-no-sg,formula_ErLuNi2_gen_11006_relaxed__1_relaxed.cif,-0.00065913796,-3.052366677396413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErLuNi2_gen_11006_relaxed__1_relaxed.cif,0.05756052,ErLuNi2_gen_11006_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_FeSn2_gen_698_relaxed__1_relaxed.cif,0.0004024133,-8.991063558413347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeSn2_gen_698_relaxed__1_relaxed.cif,0.09187171,FeSn2_gen_698_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_In3IrAu_gen_3956_relaxed__1_relaxed.cif,0.0003723204,-1.04443982817827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3IrAu_gen_3956_relaxed__1_relaxed.cif,-0.011089712,In3IrAu_gen_3956_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_HoHgPb_gen_3251_relaxed__1_relaxed.cif,-0.0027043521,-0.6456223993377558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoHgPb_gen_3251_relaxed__1_relaxed.cif,-0.35523206,HoHgPb_gen_3251_relaxed__1,7.333333333333333,2.8674417556808756
CrystalLLM-no-sg,formula_Hf3P4_gen_4570_relaxed__1_relaxed.cif,-0.0006325841,-6.836765337727422e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3P4_gen_4570_relaxed__1_relaxed.cif,-1.2272267,Hf3P4_gen_4570_relaxed__1,5.5,0.5
CrystalLLM-no-sg,formula_Ho7In3Hg2_gen_10927_relaxed__1_relaxed.cif,-0.00030234456,-1.39798123753974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho7In3Hg2_gen_10927_relaxed__1_relaxed.cif,-0.35628706,Ho7In3Hg2_gen_10927_relaxed__1,4.363636363636363,3.548949326535115
CrystalLLM-no-sg,formula_Ga2Cu_gen_11383_relaxed__1_relaxed.cif,-0.0007604882,-0.658497682945857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2Cu_gen_11383_relaxed__1_relaxed.cif,-0.060681522,Ga2Cu_gen_11383_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-no-sg,formula_Ho3Ge5Pt_gen_6151_relaxed__1_relaxed.cif,-0.0009078719,-0.0099927165085633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Ge5Pt_gen_6151_relaxed__1_relaxed.cif,-0.8008822,Ho3Ge5Pt_gen_6151_relaxed__1,3.888888888888889,1.4487116456005886
CrystalLLM-no-sg,formula_EuSi3_gen_7241_relaxed__1_relaxed.cif,0.000119782984,-2.7005861612427435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuSi3_gen_7241_relaxed__1_relaxed.cif,-0.40677458,EuSi3_gen_7241_relaxed__1,5.0,2.9154759474226504
CrystalLLM-no-sg,formula_Hf2IrOs_gen_8024_relaxed__1_relaxed.cif,-0.00018918514,-0.7066062134915667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2IrOs_gen_8024_relaxed__1_relaxed.cif,-0.86388266,Hf2IrOs_gen_8024_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HoLuCuPd_gen_5056_relaxed__1_relaxed.cif,-4.318729e-05,-2.175563937513543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoLuCuPd_gen_5056_relaxed__1_relaxed.cif,-0.4130562,HoLuCuPd_gen_5056_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_FeNi5PdRh_gen_1129_relaxed__1_relaxed.cif,0.00057571754,-1.416792090136189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeNi5PdRh_gen_1129_relaxed__1_relaxed.cif,0.010587618,FeNi5PdRh_gen_1129_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ga5CoRh4_gen_7446_relaxed__1_relaxed.cif,-0.0006318167,-0.7558462359485815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga5CoRh4_gen_7446_relaxed__1_relaxed.cif,-0.56482494,Ga5CoRh4_gen_7446_relaxed__1,7.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Er6SiAs2S3_gen_4798_relaxed__1_relaxed.cif,1.0008329,-7.044218655888482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er6SiAs2S3_gen_4798_relaxed__1_relaxed.cif,-1.8644727,Er6SiAs2S3_gen_4798_relaxed__1,4.0,1.4719601443879744
CrystalLLM-no-sg,formula_Gd2ZnIn_gen_5733_relaxed__1_relaxed.cif,-0.00064481795,-5.1469826600947073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Gd2ZnIn_gen_5733_relaxed__1_relaxed.cif,-0.47959575,Gd2ZnIn_gen_5733_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_HfGaIrRu_gen_1794_relaxed__1_relaxed.cif,8.960068e-05,-3.5237572661430026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfGaIrRu_gen_1794_relaxed__1_relaxed.cif,-0.51877767,HfGaIrRu_gen_1794_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Er5B8Ru7_gen_10991_relaxed__1_relaxed.cif,-0.0005027093,-3.832123081447712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5B8Ru7_gen_10991_relaxed__1_relaxed.cif,-0.5258174,Er5B8Ru7_gen_10991_relaxed__1,3.0714285714285716,1.5795245991068558
CrystalLLM-no-sg,formula_HoSCl_gen_4288_relaxed__1_relaxed.cif,-0.0017200932,-6.046331335689152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoSCl_gen_4288_relaxed__1_relaxed.cif,-2.8238223,HoSCl_gen_4288_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_EuAl4Ni_gen_11778_relaxed__1_relaxed.cif,-0.00087873265,-1.8108296124284352e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuAl4Ni_gen_11778_relaxed__1_relaxed.cif,-0.48618606,EuAl4Ni_gen_11778_relaxed__1,8.666666666666666,2.4267032964268394
CrystalLLM-no-sg,formula_Eu2TlZn_gen_3582_relaxed__1_relaxed.cif,-0.00044896826,-2.9487486556660938e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2TlZn_gen_3582_relaxed__1_relaxed.cif,-0.33273184,Eu2TlZn_gen_3582_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ErTm2Hf_gen_9470_relaxed__1_relaxed.cif,-0.00064346194,-1.7143397894915788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTm2Hf_gen_9470_relaxed__1_relaxed.cif,0.29140088,ErTm2Hf_gen_9470_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Ho2Tl3Sb_gen_6290_relaxed__1_relaxed.cif,0.0005777739,-1.2588286683533838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Tl3Sb_gen_6290_relaxed__1_relaxed.cif,-0.56376636,Ho2Tl3Sb_gen_6290_relaxed__1,5.384615384615385,1.7337581030130225
CrystalLLM-no-sg,formula_HoZrSc2_gen_8155_relaxed__1_relaxed.cif,-0.00033963844,-1.413353894944985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoZrSc2_gen_8155_relaxed__1_relaxed.cif,0.08564086,HoZrSc2_gen_8155_relaxed__1,7.0,0.7071067811865476
CrystalLLM-no-sg,formula_ErScCuNi_gen_8300_relaxed__1_relaxed.cif,-0.000777062,-1.0540926882274666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErScCuNi_gen_8300_relaxed__1_relaxed.cif,-0.35080236,ErScCuNi_gen_8300_relaxed__1,3.5,2.179449471770337
CrystalLLM-no-sg,formula_HoErNi2_gen_10886_relaxed__1_relaxed.cif,-0.00046483427,-1.2278416123387104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErNi2_gen_10886_relaxed__1_relaxed.cif,-0.3941834,HoErNi2_gen_10886_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HfAg2(BiS3)2_gen_11502_relaxed__1_relaxed.cif,0.99951446,-0.4239446684303664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfAg2(BiS3)2_gen_11502_relaxed__1_relaxed.cif,-0.8166826,HfAg2(BiS3)2_gen_11502_relaxed__1,2.5,0.806225774829855
CrystalLLM-no-sg,formula_EuHfV2O8_gen_10095_relaxed__1_relaxed.cif,0.0015178062,-0.4205417650267946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuHfV2O8_gen_10095_relaxed__1_relaxed.cif,-3.0418885,EuHfV2O8_gen_10095_relaxed__1,3.0,1.8090680674665818
CrystalLLM-no-sg,formula_Ho2Cr2N5_gen_5795_relaxed__1_relaxed.cif,-3.951788e-05,-0.9449481597091186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Cr2N5_gen_5795_relaxed__1_relaxed.cif,-1.1276729,Ho2Cr2N5_gen_5795_relaxed__1,3.5555555555555554,1.892154040658489
CrystalLLM-no-sg,formula_ErTmHgPd_gen_1075_relaxed__1_relaxed.cif,0.00046396628,-1.3632211478363547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTmHgPd_gen_1075_relaxed__1_relaxed.cif,-0.47125795,ErTmHgPd_gen_1075_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Gd3ScCd2O8_gen_379_relaxed__1_relaxed.cif,1.0004128,-2.8390726130439776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Gd3ScCd2O8_gen_379_relaxed__1_relaxed.cif,-2.7154672,Gd3ScCd2O8_gen_379_relaxed__1,3.375,1.3635890143294642
CrystalLLM-no-sg,formula_ErCuTe2_gen_7893_relaxed__1_relaxed.cif,0.9994247,-2.1220296613428933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCuTe2_gen_7893_relaxed__1_relaxed.cif,-0.76307476,ErCuTe2_gen_7893_relaxed__1,4.25,1.7853571071357126
CrystalLLM-no-sg,formula_ErSc2Hg_gen_1539_relaxed__1_relaxed.cif,-0.0019386373,-1.838835373143611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSc2Hg_gen_1539_relaxed__1_relaxed.cif,-0.23750879,ErSc2Hg_gen_1539_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Hf2SnH2_gen_9620_relaxed__1_relaxed.cif,0.00024144724,-0.9076822565343192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2SnH2_gen_9620_relaxed__1_relaxed.cif,-0.4823258,Hf2SnH2_gen_9620_relaxed__1,6.4,2.8000000000000003
CrystalLLM-no-sg,formula_HoErTlCu_gen_10593_relaxed__1_relaxed.cif,-0.00039404258,-2.3717783519414275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErTlCu_gen_10593_relaxed__1_relaxed.cif,0.24227425,HoErTlCu_gen_10593_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Fe4P11S2_gen_5670_relaxed__1_relaxed.cif,0.9974698,-0.0616255558780766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe4P11S2_gen_5670_relaxed__1_relaxed.cif,-0.46984315,Fe4P11S2_gen_5670_relaxed__1,3.25,0.9682458365518543
CrystalLLM-no-sg,formula_ErCd5Pd2_gen_4126_relaxed__1_relaxed.cif,-0.0010611229,-2.352717042093655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCd5Pd2_gen_4126_relaxed__1_relaxed.cif,-0.31569195,ErCd5Pd2_gen_4126_relaxed__1,4.666666666666667,0.7453559924999298
CrystalLLM-no-sg,formula_HfMgTl2(CuSe3)2_gen_8074_relaxed__1_relaxed.cif,0.999068,-0.1492480796313837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfMgTl2(CuSe3)2_gen_8074_relaxed__1_relaxed.cif,-0.919664,HfMgTl2(CuSe3)2_gen_8074_relaxed__1,3.1666666666666665,1.2133516482134197
CrystalLLM-no-sg,formula_HgPbS2_gen_5998_relaxed__1_relaxed.cif,-0.0015119389,-3.958402133681303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPbS2_gen_5998_relaxed__1_relaxed.cif,-0.45606908,HgPbS2_gen_5998_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ho2ErRu_gen_11129_relaxed__1_relaxed.cif,-0.00079266727,-2.809634972477244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2ErRu_gen_11129_relaxed__1_relaxed.cif,-0.049207345,Ho2ErRu_gen_11129_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Ho2TmIn_gen_9855_relaxed__1_relaxed.cif,-0.0002988167,-1.7560618339968344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2TmIn_gen_9855_relaxed__1_relaxed.cif,-0.17401014,Ho2TmIn_gen_9855_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Ho(BeAu)2_gen_5602_relaxed__1_relaxed.cif,-0.00049118325,-0.7457130629420857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(BeAu)2_gen_5602_relaxed__1_relaxed.cif,-0.46160734,Ho(BeAu)2_gen_5602_relaxed__1,6.4,4.8
CrystalLLM-no-sg,formula_FeGeIr5_gen_7087_relaxed__1_relaxed.cif,-0.00038545206,-1.8884565812738408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeGeIr5_gen_7087_relaxed__1_relaxed.cif,-0.15407519,FeGeIr5_gen_7087_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_EuCd2Bi_gen_4434_relaxed__1_relaxed.cif,-0.0029302277,-0.4365943820635096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuCd2Bi_gen_4434_relaxed__1_relaxed.cif,-0.34493077,EuCd2Bi_gen_4434_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_ErCoSb_gen_7347_relaxed__1_relaxed.cif,0.00061071664,4.9954343235384353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCoSb_gen_7347_relaxed__1_relaxed.cif,-0.7630094,ErCoSb_gen_7347_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_GaSiSe2_gen_4848_relaxed__1_relaxed.cif,1.0000559,-2.107657759688009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaSiSe2_gen_4848_relaxed__1_relaxed.cif,-0.38051248,GaSiSe2_gen_4848_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_ErLuTlIr2_gen_6894_relaxed__1_relaxed.cif,0.00039147586,-3.131578514433668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErLuTlIr2_gen_6894_relaxed__1_relaxed.cif,0.61619604,ErLuTlIr2_gen_6894_relaxed__1,4.4,3.8781438859330635
CrystalLLM-no-sg,formula_ErHfRu2_gen_6028_relaxed__1_relaxed.cif,-0.00090201944,-1.0028608269989513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErHfRu2_gen_6028_relaxed__1_relaxed.cif,-0.6529587,ErHfRu2_gen_6028_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_In2(PdAu)5_gen_2675_relaxed__1_relaxed.cif,0.00015892833,-2.803207202642456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2(PdAu)5_gen_2675_relaxed__1_relaxed.cif,-0.25164786,In2(PdAu)5_gen_2675_relaxed__1,8.461538461538462,2.0611940010729635
CrystalLLM-no-sg,formula_HSF2_gen_6371_relaxed__1_relaxed.cif,0.9996141,-10.748833813340584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HSF2_gen_6371_relaxed__1_relaxed.cif,-1.6981406,HSF2_gen_6371_relaxed__1,1.0,0.0
CrystalLLM-no-sg,formula_HoHfScAl_gen_2534_relaxed__1_relaxed.cif,-0.0003833808,-2.614456589526957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoHfScAl_gen_2534_relaxed__1_relaxed.cif,1.1348956,HoHfScAl_gen_2534_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_I7Br_gen_6470_relaxed__1_relaxed.cif,0.99709785,-2.213053972160168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_I7Br_gen_6470_relaxed__1_relaxed.cif,0.19809088,I7Br_gen_6470_relaxed__1,5.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_HoCuHgPd_gen_11154_relaxed__1_relaxed.cif,-0.00026605278,-2.3052769494346275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCuHgPd_gen_11154_relaxed__1_relaxed.cif,-0.5624012,HoCuHgPd_gen_11154_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ho7Er3ScAg_gen_3182_relaxed__1_relaxed.cif,-0.0013695136,-1.3035145461839863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho7Er3ScAg_gen_3182_relaxed__1_relaxed.cif,-0.016691744,Ho7Er3ScAg_gen_3182_relaxed__1,5.777777777777778,3.292340531117567
CrystalLLM-no-sg,formula_FeSb2IrO8_gen_4139_relaxed__1_relaxed.cif,0.9974998,-0.0425418827886249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeSb2IrO8_gen_4139_relaxed__1_relaxed.cif,-1.2115586,FeSb2IrO8_gen_4139_relaxed__1,2.2666666666666666,1.0624918300339485
CrystalLLM-no-sg,formula_Ho5ScTe6_gen_515_relaxed__1_relaxed.cif,-0.0014048517,-7.451990531316111e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5ScTe6_gen_515_relaxed__1_relaxed.cif,-0.99038196,Ho5ScTe6_gen_515_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-no-sg,formula_ErZn2_gen_11749_relaxed__1_relaxed.cif,-0.0015415587,-1.45817104300697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErZn2_gen_11749_relaxed__1_relaxed.cif,-0.3748207,ErZn2_gen_11749_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ga2P2H3Pb_gen_3930_relaxed__1_relaxed.cif,0.00022994354,-0.5599525007415633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2P2H3Pb_gen_3930_relaxed__1_relaxed.cif,-0.28703004,Ga2P2H3Pb_gen_3930_relaxed__1,4.5,1.4142135623730951
CrystalLLM-no-sg,formula_HoEr(ReN3)2_gen_11002_relaxed__1_relaxed.cif,-0.00072144344,-8.604409071575368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoEr(ReN3)2_gen_11002_relaxed__1_relaxed.cif,0.1924322,HoEr(ReN3)2_gen_11002_relaxed__1,4.444444444444445,4.192880503136268
CrystalLLM-no-sg,formula_HoErC_gen_22_relaxed__1_relaxed.cif,-0.00021207333,-9.251320165572464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErC_gen_22_relaxed__1_relaxed.cif,-0.3117956,HoErC_gen_22_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Hf8C5N_gen_855_relaxed__1_relaxed.cif,-0.0011583604,1.4637763219120885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf8C5N_gen_855_relaxed__1_relaxed.cif,-1.670267,Hf8C5N_gen_855_relaxed__1,4.25,1.0897247358851685
CrystalLLM-no-sg,formula_Fe3Co5_gen_8072_relaxed__1_relaxed.cif,-0.0013837218,-8.318428395514685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe3Co5_gen_8072_relaxed__1_relaxed.cif,1.5580049,Fe3Co5_gen_8072_relaxed__1,2.2857142857142856,0.45175395145262565
CrystalLLM-no-sg,formula_Ho3Ga3NiGe2_gen_9931_relaxed__1_relaxed.cif,-0.00096946955,-5.372406330447455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Ga3NiGe2_gen_9931_relaxed__1_relaxed.cif,-0.7415236,Ho3Ga3NiGe2_gen_9931_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_ErGaIr_gen_3588_relaxed__1_relaxed.cif,-0.00038073957,-8.024937635643029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErGaIr_gen_3588_relaxed__1_relaxed.cif,-0.8929074,ErGaIr_gen_3588_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_Ho(PtRh)2_gen_3445_relaxed__1_relaxed.cif,-0.0005446635,-1.468446444157279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(PtRh)2_gen_3445_relaxed__1_relaxed.cif,-0.6156901,Ho(PtRh)2_gen_3445_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_Er4PdS6_gen_576_relaxed__1_relaxed.cif,0.0040003806,-3.602756043014095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4PdS6_gen_576_relaxed__1_relaxed.cif,-1.8934478,Er4PdS6_gen_576_relaxed__1,3.6363636363636362,0.8813963377120598
CrystalLLM-no-sg,formula_Ho2Cd2Pd3_gen_4469_relaxed__1_relaxed.cif,-9.2327595e-05,-1.7250408378758568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Cd2Pd3_gen_4469_relaxed__1_relaxed.cif,-0.62864554,Ho2Cd2Pd3_gen_4469_relaxed__1,7.0,0.5773502691896257
CrystalLLM-no-sg,formula_HfAlIrRh_gen_10501_relaxed__1_relaxed.cif,-0.00020828098,-3.956915649828885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfAlIrRh_gen_10501_relaxed__1_relaxed.cif,-0.08988091,HfAlIrRh_gen_10501_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Ho2GaNi3_gen_1541_relaxed__1_relaxed.cif,-0.0013783611,-5.984917508043034e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2GaNi3_gen_1541_relaxed__1_relaxed.cif,-0.56517947,Ho2GaNi3_gen_1541_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_Ho3Er2TmS6_gen_5349_relaxed__1_relaxed.cif,-0.0021244437,-0.8160962784240341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Er2TmS6_gen_5349_relaxed__1_relaxed.cif,-2.2151537,Ho3Er2TmS6_gen_5349_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_In2HgP5Se12_gen_9659_relaxed__1_relaxed.cif,0.99764717,-0.0277793625440785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2HgP5Se12_gen_9659_relaxed__1_relaxed.cif,-0.2853205,In2HgP5Se12_gen_9659_relaxed__1,1.9444444444444444,0.8480187512485416
CrystalLLM-no-sg,formula_HoCu2Ge2Te2S11_gen_11303_relaxed__1_relaxed.cif,0.9982624,-0.3150089830677537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCu2Ge2Te2S11_gen_11303_relaxed__1_relaxed.cif,-0.84135616,HoCu2Ge2Te2S11_gen_11303_relaxed__1,2.1,0.8306623862918074
CrystalLLM-no-sg,formula_Er7Zn3_gen_8836_relaxed__1_relaxed.cif,-0.0018364266,-2.1900232393442587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er7Zn3_gen_8836_relaxed__1_relaxed.cif,-0.20268898,Er7Zn3_gen_8836_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_EuSb2_gen_11682_relaxed__1_relaxed.cif,-0.0026517063,-0.3614927157084571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuSb2_gen_11682_relaxed__1_relaxed.cif,-0.6040193,EuSb2_gen_11682_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ho2CdPb5_gen_11858_relaxed__1_relaxed.cif,-0.0015819408,-1.8245578580505848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2CdPb5_gen_11858_relaxed__1_relaxed.cif,-0.1988987,Ho2CdPb5_gen_11858_relaxed__1,4.857142857142857,2.9485382057928993
CrystalLLM-no-sg,formula_EuBiPt4_gen_8834_relaxed__1_relaxed.cif,-0.0018669814,-0.7156832336758195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuBiPt4_gen_8834_relaxed__1_relaxed.cif,-0.5260468,EuBiPt4_gen_8834_relaxed__1,6.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_Hg2SbPb_gen_7522_relaxed__1_relaxed.cif,-0.0016174763,-8.832832301090608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg2SbPb_gen_7522_relaxed__1_relaxed.cif,-0.011901364,Hg2SbPb_gen_7522_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_GaCu2Pt_gen_4596_relaxed__1_relaxed.cif,-0.0009922646,-1.2011900011070206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaCu2Pt_gen_4596_relaxed__1_relaxed.cif,-0.33494848,GaCu2Pt_gen_4596_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ErSc4Co5_gen_9494_relaxed__1_relaxed.cif,-0.0009220578,-3.811987129532502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSc4Co5_gen_9494_relaxed__1_relaxed.cif,-0.23238584,ErSc4Co5_gen_9494_relaxed__1,5.0,2.280350850198276
CrystalLLM-no-sg,formula_Er8Cu2Ir_gen_1071_relaxed__1_relaxed.cif,-0.00062070787,-1.5651497026212955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er8Cu2Ir_gen_1071_relaxed__1_relaxed.cif,-0.027156949,Er8Cu2Ir_gen_1071_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_Hg2Bi2Pb5_gen_6819_relaxed__1_relaxed.cif,-0.0021304004,-0.4509264527465211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg2Bi2Pb5_gen_6819_relaxed__1_relaxed.cif,-0.033418357,Hg2Bi2Pb5_gen_6819_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Hf5ScN2_gen_4092_relaxed__1_relaxed.cif,-0.0010140538,-4.137624336149037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf5ScN2_gen_4092_relaxed__1_relaxed.cif,-1.0201709,Hf5ScN2_gen_4092_relaxed__1,6.25,2.7271780286589284
CrystalLLM-no-sg,formula_HfCuAu2_gen_11651_relaxed__1_relaxed.cif,-0.00021758303,-1.3736284977333435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfCuAu2_gen_11651_relaxed__1_relaxed.cif,-0.34830165,HfCuAu2_gen_11651_relaxed__1,7.5,1.6583123951777
CrystalLLM-no-sg,formula_HfTaVRu_gen_4777_relaxed__1_relaxed.cif,-1.4610589e-05,-4.79240085275324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTaVRu_gen_4777_relaxed__1_relaxed.cif,0.81358624,HfTaVRu_gen_4777_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ho4AgHg2Au_gen_1483_relaxed__1_relaxed.cif,-5.0716102e-05,-2.944050274138069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4AgHg2Au_gen_1483_relaxed__1_relaxed.cif,-0.35295516,Ho4AgHg2Au_gen_1483_relaxed__1,6.0,3.5355339059327378
CrystalLLM-no-sg,formula_FeI3_gen_5255_relaxed__1_relaxed.cif,0.00019204244,-0.436490316928761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeI3_gen_5255_relaxed__1_relaxed.cif,-0.04173459,FeI3_gen_5255_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_InBi2_gen_4659_relaxed__1_relaxed.cif,8.037686e-05,-0.9096550546377884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InBi2_gen_4659_relaxed__1_relaxed.cif,-0.0565307,InBi2_gen_4659_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_ErHPd2Rh_gen_8660_relaxed__1_relaxed.cif,-7.306039e-05,-6.440604913081914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErHPd2Rh_gen_8660_relaxed__1_relaxed.cif,-0.6696764,ErHPd2Rh_gen_8660_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Hf3(PbSe4)2_gen_5636_relaxed__1_relaxed.cif,-0.0009957962,-1.4912986391005782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3(PbSe4)2_gen_5636_relaxed__1_relaxed.cif,-1.2280841,Hf3(PbSe4)2_gen_5636_relaxed__1,4.888888888888889,1.852592444503674
CrystalLLM-no-sg,formula_ErMgCu6_gen_1436_relaxed__1_relaxed.cif,-0.001003772,-1.4820027826387283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMgCu6_gen_1436_relaxed__1_relaxed.cif,-0.17859222,ErMgCu6_gen_1436_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ho(AlCu5)2_gen_6567_relaxed__1_relaxed.cif,0.0009604469,-1.8442525654878288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(AlCu5)2_gen_6567_relaxed__1_relaxed.cif,-0.25180745,Ho(AlCu5)2_gen_6567_relaxed__1,4.571428571428571,2.3211538298959886
CrystalLLM-no-sg,formula_Ho3Ga3Ge2Ir_gen_11052_relaxed__1_relaxed.cif,-0.00038468093,-2.603165118281296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Ga3Ge2Ir_gen_11052_relaxed__1_relaxed.cif,-0.8125938,Ho3Ga3Ge2Ir_gen_11052_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_In2CuAg_gen_6703_relaxed__1_relaxed.cif,-0.0006356314,-1.526159516690772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2CuAg_gen_6703_relaxed__1_relaxed.cif,0.062259033,In2CuAg_gen_6703_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_H3Pd7Se3_gen_5811_relaxed__1_relaxed.cif,-0.0006076023,-19.61152914579074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H3Pd7Se3_gen_5811_relaxed__1_relaxed.cif,-0.11642802,H3Pd7Se3_gen_5811_relaxed__1,3.6666666666666665,2.68741924943285
CrystalLLM-no-sg,formula_HfAl2V_gen_4795_relaxed__1_relaxed.cif,4.4260174e-05,-4.002137131494243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfAl2V_gen_4795_relaxed__1_relaxed.cif,-0.3418438,HfAl2V_gen_4795_relaxed__1,7.0,2.1213203435596424
CrystalLLM-no-sg,formula_Er4Ru9C7_gen_10080_relaxed__1_relaxed.cif,0.00015594438,-6.029935500428807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4Ru9C7_gen_10080_relaxed__1_relaxed.cif,-0.36169505,Er4Ru9C7_gen_10080_relaxed__1,2.0,0.9258200997725514
CrystalLLM-no-sg,formula_Hf2HgRh2_gen_8054_relaxed__1_relaxed.cif,-0.0015836284,-0.3984755439753342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2HgRh2_gen_8054_relaxed__1_relaxed.cif,-0.687569,Hf2HgRh2_gen_8054_relaxed__1,7.2,1.4696938456699067
CrystalLLM-no-sg,formula_In7Ga3Rh10_gen_3274_relaxed__1_relaxed.cif,-0.000114545226,-3.262695600958067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In7Ga3Rh10_gen_3274_relaxed__1_relaxed.cif,-0.13238059,In7Ga3Rh10_gen_3274_relaxed__1,4.75,3.307189138830738
CrystalLLM-no-sg,formula_Ho4TlCdAgPd_gen_7088_relaxed__1_relaxed.cif,7.286668e-06,-1.5348131503264235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4TlCdAgPd_gen_7088_relaxed__1_relaxed.cif,-0.29661784,Ho4TlCdAgPd_gen_7088_relaxed__1,7.333333333333333,3.7416573867739413
CrystalLLM-no-sg,formula_EuSn2HgSe4_gen_4318_relaxed__1_relaxed.cif,0.00039862096,-1.6509108569767197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuSn2HgSe4_gen_4318_relaxed__1_relaxed.cif,-0.82401574,EuSn2HgSe4_gen_4318_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_Fe5Si3_gen_3986_relaxed__1_relaxed.cif,-0.001087904,-5.542576578980358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe5Si3_gen_3986_relaxed__1_relaxed.cif,0.27580753,Fe5Si3_gen_3986_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_HoScZnIn_gen_1441_relaxed__1_relaxed.cif,-0.0014861971,-3.8855121438371287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoScZnIn_gen_1441_relaxed__1_relaxed.cif,1.218419,HoScZnIn_gen_1441_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_HfTaTi2H_gen_1166_relaxed__1_relaxed.cif,-0.00080628693,-2.553728364652485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTaTi2H_gen_1166_relaxed__1_relaxed.cif,-0.11227694,HfTaTi2H_gen_1166_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_Ho(NbRu)2_gen_8974_relaxed__1_relaxed.cif,9.136647e-05,-8.847834718650868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(NbRu)2_gen_8974_relaxed__1_relaxed.cif,-0.33567384,Ho(NbRu)2_gen_8974_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_HfHPdRh2_gen_6159_relaxed__1_relaxed.cif,-0.0023772828,-1.6025658840282006e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfHPdRh2_gen_6159_relaxed__1_relaxed.cif,-0.6912869,HfHPdRh2_gen_6159_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_ErCuPbSe3_gen_3415_relaxed__1_relaxed.cif,0.9997214,-8.372178529171342e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCuPbSe3_gen_3415_relaxed__1_relaxed.cif,-1.1414068,ErCuPbSe3_gen_3415_relaxed__1,3.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_Ho4SnSb2Te_gen_6090_relaxed__1_relaxed.cif,-0.0012531616,-0.5258366548673563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4SnSb2Te_gen_6090_relaxed__1_relaxed.cif,-1.1786048,Ho4SnSb2Te_gen_6090_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_ErSi3_gen_9058_relaxed__1_relaxed.cif,-0.0009800345,-0.0684942679612352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSi3_gen_9058_relaxed__1_relaxed.cif,-0.386621,ErSi3_gen_9058_relaxed__1,4.0,1.224744871391589
CrystalLLM-no-sg,formula_Ho2Mg3Hg11_gen_4708_relaxed__1_relaxed.cif,-0.0014211796,-0.1740853957738031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Mg3Hg11_gen_4708_relaxed__1_relaxed.cif,-0.31950593,Ho2Mg3Hg11_gen_4708_relaxed__1,8.2,1.7204650534085253
CrystalLLM-no-sg,formula_Ho2ErIr9_gen_8792_relaxed__1_relaxed.cif,-4.7050416e-06,-1.2129890111348568e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2ErIr9_gen_8792_relaxed__1_relaxed.cif,-0.4981682,Ho2ErIr9_gen_8792_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_FeRu3_gen_5678_relaxed__1_relaxed.cif,-0.00011022389,-2.89247763455855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeRu3_gen_5678_relaxed__1_relaxed.cif,0.002002582,FeRu3_gen_5678_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HoCd2Au_gen_8590_relaxed__1_relaxed.cif,-0.0016835444,-1.0027855507063912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCd2Au_gen_8590_relaxed__1_relaxed.cif,-0.31139475,HoCd2Au_gen_8590_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_InAu5_gen_10992_relaxed__1_relaxed.cif,0.00033389032,-0.8381485987561804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InAu5_gen_10992_relaxed__1_relaxed.cif,-0.12617499,InAu5_gen_10992_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ga2CuIr2_gen_10736_relaxed__1_relaxed.cif,-0.0012681335,-1.3346957264507853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2CuIr2_gen_10736_relaxed__1_relaxed.cif,-0.22888923,Ga2CuIr2_gen_10736_relaxed__1,7.2,3.429285639896449
CrystalLLM-no-sg,formula_H2PdPtAu_gen_4808_relaxed__1_relaxed.cif,-0.0012433752,-11.61756623219231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H2PdPtAu_gen_4808_relaxed__1_relaxed.cif,-0.13641593,H2PdPtAu_gen_4808_relaxed__1,1.0,0.0
CrystalLLM-no-sg,formula_Hf2Tl3S5_gen_11671_relaxed__1_relaxed.cif,0.99783146,-7.593462866438224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Tl3S5_gen_11671_relaxed__1_relaxed.cif,-1.4871234,Hf2Tl3S5_gen_11671_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Ir3Os_gen_5694_relaxed__1_relaxed.cif,-0.0003364645,-6.048476795823527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ir3Os_gen_5694_relaxed__1_relaxed.cif,-0.014258236,Ir3Os_gen_5694_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Er6Tm7Tl5_gen_163_relaxed__1_relaxed.cif,-0.0004099682,-0.8228849403993171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er6Tm7Tl5_gen_163_relaxed__1_relaxed.cif,-0.25806168,Er6Tm7Tl5_gen_163_relaxed__1,7.818181818181818,2.2489667048823607
CrystalLLM-no-sg,formula_Hf2ScCo2_gen_3858_relaxed__1_relaxed.cif,-0.001039654,-2.211116022062442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2ScCo2_gen_3858_relaxed__1_relaxed.cif,-0.16348077,Hf2ScCo2_gen_3858_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_Eu(GePd)2_gen_1641_relaxed__1_relaxed.cif,0.00048398972,-8.58179944276515e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu(GePd)2_gen_1641_relaxed__1_relaxed.cif,-0.74734783,Eu(GePd)2_gen_1641_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_HgTe_gen_1310_relaxed__1_relaxed.cif,0.0030873753,-8.046096088477898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgTe_gen_1310_relaxed__1_relaxed.cif,-0.100066334,HgTe_gen_1310_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_HoEr2Au_gen_8349_relaxed__1_relaxed.cif,-0.00011497736,-1.8369044584585728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoEr2Au_gen_8349_relaxed__1_relaxed.cif,-0.25952968,HoEr2Au_gen_8349_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Ho8In2Ga_gen_10191_relaxed__1_relaxed.cif,-0.00080242753,-0.0414620712749021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho8In2Ga_gen_10191_relaxed__1_relaxed.cif,-0.5221518,Ho8In2Ga_gen_10191_relaxed__1,5.714285714285714,1.905952009160905
CrystalLLM-no-sg,formula_ErGaPd2_gen_10973_relaxed__1_relaxed.cif,-0.0007365197,-1.6339391784981854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErGaPd2_gen_10973_relaxed__1_relaxed.cif,-0.8757192,ErGaPd2_gen_10973_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ho4TlCdAg2_gen_7798_relaxed__1_relaxed.cif,-0.000116199255,-1.6490373922360702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4TlCdAg2_gen_7798_relaxed__1_relaxed.cif,-0.32249546,Ho4TlCdAg2_gen_7798_relaxed__1,6.4,1.9595917942265426
CrystalLLM-no-sg,formula_HoIn4AgPdRh_gen_3177_relaxed__1_relaxed.cif,-0.0006638691,-5.333013776475191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoIn4AgPdRh_gen_3177_relaxed__1_relaxed.cif,-0.609566,HoIn4AgPdRh_gen_3177_relaxed__1,3.4285714285714284,1.9166296949998198
CrystalLLM-no-sg,formula_HfMgZn2_gen_9665_relaxed__1_relaxed.cif,-0.0013941377,-0.442812490933119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfMgZn2_gen_9665_relaxed__1_relaxed.cif,-0.21059442,HfMgZn2_gen_9665_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_In2GeF7_gen_10378_relaxed__1_relaxed.cif,0.99903524,-4.429365744789126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2GeF7_gen_10378_relaxed__1_relaxed.cif,-2.4173646,In2GeF7_gen_10378_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_Hf6Fe2Si3B5_gen_1671_relaxed__1_relaxed.cif,6.872788e-05,-2.627934039032663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf6Fe2Si3B5_gen_1671_relaxed__1_relaxed.cif,-0.80080783,Hf6Fe2Si3B5_gen_1671_relaxed__1,3.375,1.899835519196333
CrystalLLM-no-sg,formula_GeAsCl13_gen_644_relaxed__1_relaxed.cif,1.0011698,-2.8623300885391294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeAsCl13_gen_644_relaxed__1_relaxed.cif,-1.0569144,GeAsCl13_gen_644_relaxed__1,1.4285714285714286,1.049781318335648
CrystalLLM-no-sg,formula_Hf(SiNi)2_gen_2657_relaxed__1_relaxed.cif,-0.00027435273,-2.143704916471454e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf(SiNi)2_gen_2657_relaxed__1_relaxed.cif,-0.76857233,Hf(SiNi)2_gen_2657_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_HoCdInAg_gen_1756_relaxed__1_relaxed.cif,-0.0022147894,-2.0550754441835286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCdInAg_gen_1756_relaxed__1_relaxed.cif,0.03684567,HoCdInAg_gen_1756_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ho3Fe_gen_2409_relaxed__1_relaxed.cif,-0.0017135367,-1.932720543617704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Fe_gen_2409_relaxed__1_relaxed.cif,0.3773813,Ho3Fe_gen_2409_relaxed__1,4.5,0.8660254037844386
CrystalLLM-no-sg,formula_Ho3ErCuSe7_gen_2825_relaxed__1_relaxed.cif,-0.00031433254,-0.4983080688633653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3ErCuSe7_gen_2825_relaxed__1_relaxed.cif,-1.7510854,Ho3ErCuSe7_gen_2825_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Hf12Ir3N4_gen_5855_relaxed__1_relaxed.cif,-0.0014136694,-9.283292358018217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf12Ir3N4_gen_5855_relaxed__1_relaxed.cif,-1.0530802,Hf12Ir3N4_gen_5855_relaxed__1,3.2222222222222223,1.9876159799998132
CrystalLLM-no-sg,formula_GaCoNi2N_gen_8624_relaxed__1_relaxed.cif,-0.00070378557,-10.758079958402114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaCoNi2N_gen_8624_relaxed__1_relaxed.cif,0.60528934,GaCoNi2N_gen_8624_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_InAgI4_gen_11674_relaxed__1_relaxed.cif,0.9981499,-1.6478756948359525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InAgI4_gen_11674_relaxed__1_relaxed.cif,-0.64203507,InAgI4_gen_11674_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Er4BiC_gen_4441_relaxed__1_relaxed.cif,-0.0012246817,-4.142209980486955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4BiC_gen_4441_relaxed__1_relaxed.cif,-0.24852909,Er4BiC_gen_4441_relaxed__1,3.0,1.8257418583505538
CrystalLLM-no-sg,formula_Ga4PdPt_gen_1866_relaxed__1_relaxed.cif,-2.4870038e-05,6.41869336434099e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga4PdPt_gen_1866_relaxed__1_relaxed.cif,-0.5342827,Ga4PdPt_gen_1866_relaxed__1,6.333333333333333,1.5986105077709065
CrystalLLM-no-sg,formula_ErSbSe_gen_10641_relaxed__1_relaxed.cif,-0.0020419434,-3.3331173269809575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSbSe_gen_10641_relaxed__1_relaxed.cif,-1.4848135,ErSbSe_gen_10641_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_FeCo2Ni_gen_11310_relaxed__1_relaxed.cif,-0.00042803586,-1.54084919745103e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeCo2Ni_gen_11310_relaxed__1_relaxed.cif,-0.021208405,FeCo2Ni_gen_11310_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HoEr3(CuS3)2_gen_1778_relaxed__1_relaxed.cif,1.0021652,-0.0638758593569242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoEr3(CuS3)2_gen_1778_relaxed__1_relaxed.cif,-1.9429916,HoEr3(CuS3)2_gen_1778_relaxed__1,4.166666666666667,1.5723301886761005
CrystalLLM-no-sg,formula_ErTm_gen_9881_relaxed__1_relaxed.cif,-0.00071200356,-2.0446107866682657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTm_gen_9881_relaxed__1_relaxed.cif,0.70350754,ErTm_gen_9881_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_In2CoS4_gen_10710_relaxed__1_relaxed.cif,0.0016122274,-0.0329605111395742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2CoS4_gen_10710_relaxed__1_relaxed.cif,-0.89770925,In2CoS4_gen_10710_relaxed__1,2.2857142857142856,1.4846149779161804
CrystalLLM-no-sg,formula_Er5GaTe3Se_gen_7861_relaxed__1_relaxed.cif,0.9984826,-0.0173867888902579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5GaTe3Se_gen_7861_relaxed__1_relaxed.cif,-1.4553293,Er5GaTe3Se_gen_7861_relaxed__1,4.5,1.118033988749895
CrystalLLM-no-sg,formula_HoAl2Rh_gen_3947_relaxed__1_relaxed.cif,0.0009916797,-3.82946578758132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAl2Rh_gen_3947_relaxed__1_relaxed.cif,-0.6155647,HoAl2Rh_gen_3947_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Hg2Se_gen_8901_relaxed__1_relaxed.cif,0.0017532483,-0.8095356361946543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg2Se_gen_8901_relaxed__1_relaxed.cif,0.0042586178,Hg2Se_gen_8901_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Ho4GaAs2Se_gen_7753_relaxed__1_relaxed.cif,-0.0014648065,-0.0670660201580727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4GaAs2Se_gen_7753_relaxed__1_relaxed.cif,-1.3980767,Ho4GaAs2Se_gen_7753_relaxed__1,4.875,1.5360257159305635
CrystalLLM-no-sg,formula_Ge2Rh2Se_gen_1901_relaxed__1_relaxed.cif,0.9971752,-0.0028913679747434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ge2Rh2Se_gen_1901_relaxed__1_relaxed.cif,-0.6198877,Ge2Rh2Se_gen_1901_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Hf2Zr_gen_6535_relaxed__1_relaxed.cif,0.00039607286,-7.054756465900112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Zr_gen_6535_relaxed__1_relaxed.cif,-0.019725919,Hf2Zr_gen_6535_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_In6Ni2Pt_gen_401_relaxed__1_relaxed.cif,0.0017162189,-1.509788796391154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In6Ni2Pt_gen_401_relaxed__1_relaxed.cif,-0.14480893,In6Ni2Pt_gen_401_relaxed__1,5.25,4.085033659592048
CrystalLLM-no-sg,formula_Eu2CuAs3Pd4_gen_6773_relaxed__1_relaxed.cif,-0.00015064701,-1.4682055636770457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2CuAs3Pd4_gen_6773_relaxed__1_relaxed.cif,-0.7745364,Eu2CuAs3Pd4_gen_6773_relaxed__1,2.75,1.7853571071357126
CrystalLLM-no-sg,formula_Ho3Er_gen_1464_relaxed__1_relaxed.cif,-0.0009271726,-0.7580883673784915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Er_gen_1464_relaxed__1_relaxed.cif,0.019060552,Ho3Er_gen_1464_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HPbCl4_gen_8419_relaxed__1_relaxed.cif,0.9998882,-0.2173913734235489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HPbCl4_gen_8419_relaxed__1_relaxed.cif,-1.172749,HPbCl4_gen_8419_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-no-sg,formula_Ho3IrO_gen_9174_relaxed__1_relaxed.cif,0.00023484603,-6.646181127339255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3IrO_gen_9174_relaxed__1_relaxed.cif,-1.5465349,Ho3IrO_gen_9174_relaxed__1,3.4,1.2
CrystalLLM-no-sg,formula_HfTe3_gen_7115_relaxed__1_relaxed.cif,1.0155712,-0.7000211559988233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTe3_gen_7115_relaxed__1_relaxed.cif,-0.74818265,HfTe3_gen_7115_relaxed__1,3.5,1.5
CrystalLLM-no-sg,formula_ErLuRhAu_gen_10987_relaxed__1_relaxed.cif,-0.00069033355,-2.498438512867009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErLuRhAu_gen_10987_relaxed__1_relaxed.cif,0.2719599,ErLuRhAu_gen_10987_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ErZn2Ga_gen_8909_relaxed__1_relaxed.cif,-0.0025633462,-1.4392696915040544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErZn2Ga_gen_8909_relaxed__1_relaxed.cif,-0.35912514,ErZn2Ga_gen_8909_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_Ho3Cu2Ge5_gen_3507_relaxed__1_relaxed.cif,-0.0012776367,-1.0612162990956977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Cu2Ge5_gen_3507_relaxed__1_relaxed.cif,-0.5506463,Ho3Cu2Ge5_gen_3507_relaxed__1,2.8,0.8717797887081347
CrystalLLM-no-sg,formula_Ho4ZnCu2Ni_gen_1900_relaxed__1_relaxed.cif,-0.0011361018,-1.7489875466477471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4ZnCu2Ni_gen_1900_relaxed__1_relaxed.cif,-0.2835581,Ho4ZnCu2Ni_gen_1900_relaxed__1,4.333333333333333,1.8257418583505536
CrystalLLM-no-sg,formula_GeSb_gen_6085_relaxed__1_relaxed.cif,0.00117594,-9.240646457659157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeSb_gen_6085_relaxed__1_relaxed.cif,0.10882598,GeSb_gen_6085_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Er4SbAsS2_gen_3498_relaxed__1_relaxed.cif,-0.0013965368,-0.3025695378688893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4SbAsS2_gen_3498_relaxed__1_relaxed.cif,-1.6851939,Er4SbAsS2_gen_3498_relaxed__1,5.25,3.929058411375428
CrystalLLM-no-sg,formula_HgGePb2Se5_gen_7301_relaxed__1_relaxed.cif,0.9991908,-1.4860592192148552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgGePb2Se5_gen_7301_relaxed__1_relaxed.cif,-0.2116732,HgGePb2Se5_gen_7301_relaxed__1,2.2,1.5999999999999999
CrystalLLM-no-sg,formula_ErTmSc(TlSe2)3_gen_2276_relaxed__1_relaxed.cif,1.0006158,-0.7005563807227082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTmSc(TlSe2)3_gen_2276_relaxed__1_relaxed.cif,-1.2562689,ErTmSc(TlSe2)3_gen_2276_relaxed__1,2.888888888888889,1.286204100310025
CrystalLLM-no-sg,formula_HgGeSe3_gen_9266_relaxed__1_relaxed.cif,0.99739146,-0.6489219293132942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgGeSe3_gen_9266_relaxed__1_relaxed.cif,-0.19932175,HgGeSe3_gen_9266_relaxed__1,2.4,1.2
CrystalLLM-no-sg,formula_Fe3GeH_gen_3150_relaxed__1_relaxed.cif,-0.0005582422,-16.05863735248097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe3GeH_gen_3150_relaxed__1_relaxed.cif,0.10035536,Fe3GeH_gen_3150_relaxed__1,6.4,4.8
CrystalLLM-no-sg,formula_Ho4Co2Sn5_gen_7419_relaxed__1_relaxed.cif,0.00049489364,-1.5347931802495252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4Co2Sn5_gen_7419_relaxed__1_relaxed.cif,-0.5767994,Ho4Co2Sn5_gen_7419_relaxed__1,4.538461538461538,2.0981817995362855
CrystalLLM-no-sg,formula_H(PdPt)2_gen_3216_relaxed__1_relaxed.cif,-0.0009386167,-26.148753746305484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H(PdPt)2_gen_3216_relaxed__1_relaxed.cif,0.09571129,H(PdPt)2_gen_3216_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_Ho6AlTl2_gen_6048_relaxed__1_relaxed.cif,0.00026711076,-2.120010375765377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho6AlTl2_gen_6048_relaxed__1_relaxed.cif,-0.29387543,Ho6AlTl2_gen_6048_relaxed__1,7.333333333333333,2.3570226039551585
CrystalLLM-no-sg,formula_Eu2MgTl_gen_4660_relaxed__1_relaxed.cif,-0.00048889965,-7.370435424181861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2MgTl_gen_4660_relaxed__1_relaxed.cif,-0.21908087,Eu2MgTl_gen_4660_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Er4Zn2CdCu_gen_4069_relaxed__1_relaxed.cif,0.0007426217,-1.2201212670708803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4Zn2CdCu_gen_4069_relaxed__1_relaxed.cif,-0.27380738,Er4Zn2CdCu_gen_4069_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Ho2AgAu_gen_490_relaxed__1_relaxed.cif,-0.00025834143,-0.3908831181755401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2AgAu_gen_490_relaxed__1_relaxed.cif,-0.6282955,Ho2AgAu_gen_490_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_I_gen_2278_relaxed__1_relaxed.cif,0.99590707,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_I_gen_2278_relaxed__1_relaxed.cif,,I_gen_2278_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HfTiNiMo_gen_11429_relaxed__1_relaxed.cif,-0.00022372603,-1.969696991077648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTiNiMo_gen_11429_relaxed__1_relaxed.cif,-0.16537668,HfTiNiMo_gen_11429_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_HoMn2SiC_gen_2948_relaxed__1_relaxed.cif,-0.001988031,1.7503280271625265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoMn2SiC_gen_2948_relaxed__1_relaxed.cif,-0.4181378,HoMn2SiC_gen_2948_relaxed__1,5.6,3.8781438859330635
CrystalLLM-no-sg,formula_Er5Tm3Sb4_gen_7015_relaxed__1_relaxed.cif,-0.0016206354,-4.731602436810089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5Tm3Sb4_gen_7015_relaxed__1_relaxed.cif,-1.0441158,Er5Tm3Sb4_gen_7015_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Ho(CuSi)2_gen_10772_relaxed__1_relaxed.cif,-0.00019498542,-1.2118442576845785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(CuSi)2_gen_10772_relaxed__1_relaxed.cif,-0.5501447,Ho(CuSi)2_gen_10772_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_Ho(ZnAg)6_gen_7552_relaxed__1_relaxed.cif,-0.00065562874,-0.8735201449618001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(ZnAg)6_gen_7552_relaxed__1_relaxed.cif,-0.14894456,Ho(ZnAg)6_gen_7552_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_GaCuH8_gen_8310_relaxed__1_relaxed.cif,0.17557143,-21.708419405892545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaCuH8_gen_8310_relaxed__1_relaxed.cif,-0.043506727,GaCuH8_gen_8310_relaxed__1,1.6153846153846154,0.9230769230769231
CrystalLLM-no-sg,formula_GePdAu_gen_4057_relaxed__1_relaxed.cif,0.0014991611,-0.0405122501027471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GePdAu_gen_4057_relaxed__1_relaxed.cif,-0.27612165,GePdAu_gen_4057_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Ga2Sb3(As4Pb)3_gen_793_relaxed__1_relaxed.cif,-0.0004631728,-3.5709785184950062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2Sb3(As4Pb)3_gen_793_relaxed__1_relaxed.cif,-0.07018432,Ga2Sb3(As4Pb)3_gen_793_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_HRh3Au_gen_3207_relaxed__1_relaxed.cif,-0.0010036342,-17.906186592123326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HRh3Au_gen_3207_relaxed__1_relaxed.cif,1.2431046,HRh3Au_gen_3207_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Gd2MgTl_gen_5490_relaxed__1_relaxed.cif,-0.001580514,-7.25343543543787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Gd2MgTl_gen_5490_relaxed__1_relaxed.cif,-0.32481778,Gd2MgTl_gen_5490_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ho3ErTl3Te8_gen_8559_relaxed__1_relaxed.cif,0.0036584437,-0.0479423678072635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3ErTl3Te8_gen_8559_relaxed__1_relaxed.cif,-0.9588809,Ho3ErTl3Te8_gen_8559_relaxed__1,6.833333333333333,3.131382371342656
CrystalLLM-no-sg,formula_GaRuN_gen_5119_relaxed__1_relaxed.cif,-0.000359457,-2.7160603127784086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaRuN_gen_5119_relaxed__1_relaxed.cif,0.019931957,GaRuN_gen_5119_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_ErTm2HfP4_gen_5844_relaxed__1_relaxed.cif,-0.0013212152,-8.469962833736516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTm2HfP4_gen_5844_relaxed__1_relaxed.cif,-1.5328194,ErTm2HfP4_gen_5844_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HoZrIr2_gen_11577_relaxed__1_relaxed.cif,-0.00046667084,-3.137785798762301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoZrIr2_gen_11577_relaxed__1_relaxed.cif,-0.6333814,HoZrIr2_gen_11577_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Ho3GeSe2_gen_7970_relaxed__1_relaxed.cif,-0.0014876612,-1.0420510164740033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3GeSe2_gen_7970_relaxed__1_relaxed.cif,-1.692112,Ho3GeSe2_gen_7970_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_InPtO4_gen_2430_relaxed__1_relaxed.cif,-0.0015226118,-7.32530617422076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InPtO4_gen_2430_relaxed__1_relaxed.cif,-1.2554024,InPtO4_gen_2430_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_ErGaAu4_gen_357_relaxed__1_relaxed.cif,-2.8312206e-05,-1.552532806910723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErGaAu4_gen_357_relaxed__1_relaxed.cif,-0.4590874,ErGaAu4_gen_357_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_HoIn2Pb_gen_1884_relaxed__1_relaxed.cif,0.0010251142,-1.943895307710215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoIn2Pb_gen_1884_relaxed__1_relaxed.cif,0.4053189,HoIn2Pb_gen_1884_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Hf3Ti5O_gen_5136_relaxed__1_relaxed.cif,-0.0011960231,-0.866400076876017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3Ti5O_gen_5136_relaxed__1_relaxed.cif,-2.6901174,Hf3Ti5O_gen_5136_relaxed__1,3.875,0.6959705453537527
CrystalLLM-no-sg,formula_EuH2_gen_3760_relaxed__1_relaxed.cif,-0.0011817813,-2.362465572170243e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuH2_gen_3760_relaxed__1_relaxed.cif,-0.6724918,EuH2_gen_3760_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_Hg5S2Cl_gen_7696_relaxed__1_relaxed.cif,0.001638025,-4.534003055560483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg5S2Cl_gen_7696_relaxed__1_relaxed.cif,-0.23911907,Hg5S2Cl_gen_7696_relaxed__1,2.857142857142857,2.0995626366712954
CrystalLLM-no-sg,formula_HfCuNi2_gen_8151_relaxed__1_relaxed.cif,-8.125603e-05,-3.899116148061645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfCuNi2_gen_8151_relaxed__1_relaxed.cif,0.32739553,HfCuNi2_gen_8151_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_HgTe2Pd_gen_10748_relaxed__1_relaxed.cif,0.0002697222,-0.1893117685210902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgTe2Pd_gen_10748_relaxed__1_relaxed.cif,-0.3769495,HgTe2Pd_gen_10748_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_ErNb3N4_gen_6684_relaxed__1_relaxed.cif,1.0944903e-05,-4.18645744125635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErNb3N4_gen_6684_relaxed__1_relaxed.cif,-1.2848293,ErNb3N4_gen_6684_relaxed__1,2.75,1.299038105676658
CrystalLLM-no-sg,formula_ErHfSc_gen_5344_relaxed__1_relaxed.cif,0.0007251613,-1.0435924967769985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErHfSc_gen_5344_relaxed__1_relaxed.cif,-0.3487556,ErHfSc_gen_5344_relaxed__1,7.333333333333333,3.39934634239519
CrystalLLM-no-sg,formula_Ho3Er(TmTe3)2_gen_7302_relaxed__1_relaxed.cif,1.000818,-0.0117052924303914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Er(TmTe3)2_gen_7302_relaxed__1_relaxed.cif,-1.5078864,Ho3Er(TmTe3)2_gen_7302_relaxed__1,5.230769230769231,0.7994080650317895
CrystalLLM-no-sg,formula_GaPbAu_gen_8831_relaxed__1_relaxed.cif,0.00042613596,-0.0535805141020539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaPbAu_gen_8831_relaxed__1_relaxed.cif,-0.16866829,GaPbAu_gen_8831_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-no-sg,formula_Hf2BiAs_gen_6578_relaxed__1_relaxed.cif,-0.00073280185,-0.7507595089053998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2BiAs_gen_6578_relaxed__1_relaxed.cif,-0.31086934,Hf2BiAs_gen_6578_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ho5Tl2Ag_gen_2034_relaxed__1_relaxed.cif,0.0006168783,-1.0870763651422692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5Tl2Ag_gen_2034_relaxed__1_relaxed.cif,-0.22921255,Ho5Tl2Ag_gen_2034_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Hg2PSe7_gen_619_relaxed__1_relaxed.cif,0.99920845,-0.3166935430965536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg2PSe7_gen_619_relaxed__1_relaxed.cif,-0.25415862,Hg2PSe7_gen_619_relaxed__1,1.7777777777777777,0.6285393610547089
CrystalLLM-no-sg,formula_HfZr3O_gen_4489_relaxed__1_relaxed.cif,-0.00080910325,-2.6344301389911764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZr3O_gen_4489_relaxed__1_relaxed.cif,-2.0441182,HfZr3O_gen_4489_relaxed__1,3.4285714285714284,1.9897697538834456
CrystalLLM-no-sg,formula_Ga2NiPd_gen_9530_relaxed__1_relaxed.cif,-0.00013676658,-5.58899683080324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2NiPd_gen_9530_relaxed__1_relaxed.cif,-0.47401777,Ga2NiPd_gen_9530_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_InCu3_gen_11444_relaxed__1_relaxed.cif,-0.0009658858,-1.3779892438612713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCu3_gen_11444_relaxed__1_relaxed.cif,-0.0026996136,InCu3_gen_11444_relaxed__1,10.5,0.8660254037844386
CrystalLLM-no-sg,formula_Ho9Cu2Sb3S4_gen_4688_relaxed__1_relaxed.cif,-0.00058401376,-0.1931859303820632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho9Cu2Sb3S4_gen_4688_relaxed__1_relaxed.cif,-1.5846528,Ho9Cu2Sb3S4_gen_4688_relaxed__1,3.4285714285714284,1.049781318335648
CrystalLLM-no-sg,formula_Ga5Ni14_gen_1222_relaxed__1_relaxed.cif,-0.0009946041,-2.762881931529283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga5Ni14_gen_1222_relaxed__1_relaxed.cif,-0.063874476,Ga5Ni14_gen_1222_relaxed__1,4.444444444444445,2.1659542988464366
CrystalLLM-no-sg,formula_HgPtI2_gen_4931_relaxed__1_relaxed.cif,0.0010868758,-0.3420284066519306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPtI2_gen_4931_relaxed__1_relaxed.cif,-0.14637306,HgPtI2_gen_4931_relaxed__1,2.75,1.0897247358851685
CrystalLLM-no-sg,formula_Er4Ga4Ru3_gen_4168_relaxed__1_relaxed.cif,-0.001908794,-2.477480778024044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4Ga4Ru3_gen_4168_relaxed__1_relaxed.cif,-0.31868923,Er4Ga4Ru3_gen_4168_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Hf10Ni3Pt5_gen_82_relaxed__1_relaxed.cif,-0.0015279315,-1.952807428508147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf10Ni3Pt5_gen_82_relaxed__1_relaxed.cif,-0.021951973,Hf10Ni3Pt5_gen_82_relaxed__1,5.357142857142857,1.1406228159050935
CrystalLLM-no-sg,formula_HPb2F6_gen_8587_relaxed__1_relaxed.cif,0.9997382,-4.128081771953052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HPb2F6_gen_8587_relaxed__1_relaxed.cif,-2.47832,HPb2F6_gen_8587_relaxed__1,3.111111111111111,1.7284832429004495
CrystalLLM-no-sg,formula_In2HgI8_gen_9393_relaxed__1_relaxed.cif,0.9970361,-1.0726697480935738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2HgI8_gen_9393_relaxed__1_relaxed.cif,-0.35700557,In2HgI8_gen_9393_relaxed__1,2.1818181818181817,1.1922615498730909
CrystalLLM-no-sg,formula_HoSc3Al8_gen_2959_relaxed__1_relaxed.cif,-2.4724752e-05,-3.853654712055037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoSc3Al8_gen_2959_relaxed__1_relaxed.cif,-0.34973875,HoSc3Al8_gen_2959_relaxed__1,7.538461538461538,3.2252700451133274
CrystalLLM-no-sg,formula_ErSc(CuGe)2_gen_7758_relaxed__1_relaxed.cif,-0.0008325614,-0.1001263103956752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSc(CuGe)2_gen_7758_relaxed__1_relaxed.cif,-0.7248875,ErSc(CuGe)2_gen_7758_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_In3Sn5Pb2_gen_5565_relaxed__1_relaxed.cif,1.0825694e-05,-0.6970797930970642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3Sn5Pb2_gen_5565_relaxed__1_relaxed.cif,0.028188571,In3Sn5Pb2_gen_5565_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_HoTm2Sc5_gen_10042_relaxed__1_relaxed.cif,-0.0010335818,-3.172827677990317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTm2Sc5_gen_10042_relaxed__1_relaxed.cif,0.68171155,HoTm2Sc5_gen_10042_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_InCu4(AgAu2)5_gen_6756_relaxed__1_relaxed.cif,-6.391108e-05,-6.490194493204185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCu4(AgAu2)5_gen_6756_relaxed__1_relaxed.cif,-0.007367909,InCu4(AgAu2)5_gen_6756_relaxed__1,11.066666666666666,1.8785337071473829
CrystalLLM-no-sg,formula_In2HgCl_gen_5573_relaxed__1_relaxed.cif,1.0008637,-0.3639142834829488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2HgCl_gen_5573_relaxed__1_relaxed.cif,-1.1587182,In2HgCl_gen_5573_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Ga10CoIr2_gen_1148_relaxed__1_relaxed.cif,-0.0018562116,-2.1547534153151946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga10CoIr2_gen_1148_relaxed__1_relaxed.cif,-0.29851764,Ga10CoIr2_gen_1148_relaxed__1,4.0,1.3093073414159542
CrystalLLM-no-sg,formula_Hf3NbV8_gen_6880_relaxed__1_relaxed.cif,-0.00027149916,-5.646555173971096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3NbV8_gen_6880_relaxed__1_relaxed.cif,0.038420424,Hf3NbV8_gen_6880_relaxed__1,6.0,4.96655480858378
CrystalLLM-no-sg,formula_HfSb2_gen_9654_relaxed__1_relaxed.cif,-0.000635542,-9.381367166104769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfSb2_gen_9654_relaxed__1_relaxed.cif,-0.39343697,HfSb2_gen_9654_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_HoZrIn2_gen_1914_relaxed__1_relaxed.cif,-0.00041974336,-1.0774137452156043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoZrIn2_gen_1914_relaxed__1_relaxed.cif,-0.37701392,HoZrIn2_gen_1914_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ho3Ag_gen_3117_relaxed__1_relaxed.cif,0.0010946281,-1.6486788688245144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Ag_gen_3117_relaxed__1_relaxed.cif,-0.052960873,Ho3Ag_gen_3117_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Hf2ZrRh_gen_6317_relaxed__1_relaxed.cif,-5.8677047e-05,-7.338213282615806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2ZrRh_gen_6317_relaxed__1_relaxed.cif,-0.4898336,Hf2ZrRh_gen_6317_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_GaFeCoNi_gen_10648_relaxed__1_relaxed.cif,-0.0010263324,-5.402065893760759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaFeCoNi_gen_10648_relaxed__1_relaxed.cif,0.80669415,GaFeCoNi_gen_10648_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HfFeRh2_gen_8173_relaxed__1_relaxed.cif,-0.0022092275,-1.908252481239629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfFeRh2_gen_8173_relaxed__1_relaxed.cif,-0.5901641,HfFeRh2_gen_8173_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ho2Be2Os2C_gen_11614_relaxed__1_relaxed.cif,-2.444163e-05,-11.700192470155752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Be2Os2C_gen_11614_relaxed__1_relaxed.cif,0.0040103346,Ho2Be2Os2C_gen_11614_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_EuHoAg4_gen_7609_relaxed__1_relaxed.cif,-0.000525631,-2.244727503928968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuHoAg4_gen_7609_relaxed__1_relaxed.cif,-0.28093594,EuHoAg4_gen_7609_relaxed__1,4.666666666666667,2.4267032964268394
CrystalLLM-no-sg,formula_HoTmHgOs_gen_11902_relaxed__1_relaxed.cif,0.00070824847,-1.5689305138947995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTmHgOs_gen_11902_relaxed__1_relaxed.cif,-0.024753809,HoTmHgOs_gen_11902_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Hf2Te3I_gen_8636_relaxed__1_relaxed.cif,0.9959687,-0.0242595247207484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Te3I_gen_8636_relaxed__1_relaxed.cif,-0.7909547,Hf2Te3I_gen_8636_relaxed__1,3.0,1.1547005383792515
CrystalLLM-no-sg,formula_GaCu5Ni_gen_7542_relaxed__1_relaxed.cif,-0.00027699769,-1.1778754628248906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaCu5Ni_gen_7542_relaxed__1_relaxed.cif,-0.033995852,GaCu5Ni_gen_7542_relaxed__1,7.714285714285714,1.1605769149479943
CrystalLLM-no-sg,formula_HoEr3Tm3Sc_gen_505_relaxed__1_relaxed.cif,-0.0012057461,-2.16127623887972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoEr3Tm3Sc_gen_505_relaxed__1_relaxed.cif,0.0128266215,HoEr3Tm3Sc_gen_505_relaxed__1,7.714285714285714,1.979486637221574
CrystalLLM-no-sg,formula_Ho6Tl2Co_gen_7574_relaxed__1_relaxed.cif,-0.0013579577,-0.0903679922260037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho6Tl2Co_gen_7574_relaxed__1_relaxed.cif,-0.20677754,Ho6Tl2Co_gen_7574_relaxed__1,2.857142857142857,1.2453996981544782
CrystalLLM-no-sg,formula_Er8Te3PS3_gen_6286_relaxed__1_relaxed.cif,1.0002358,-0.0488728564804409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er8Te3PS3_gen_6286_relaxed__1_relaxed.cif,-1.7811375,Er8Te3PS3_gen_6286_relaxed__1,3.642857142857143,1.493181782883348
CrystalLLM-no-sg,formula_HoCuI_gen_5174_relaxed__1_relaxed.cif,0.00057858974,-2.251041534391104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCuI_gen_5174_relaxed__1_relaxed.cif,-0.61210656,HoCuI_gen_5174_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ho3In_gen_1039_relaxed__1_relaxed.cif,-0.00036866218,3.5649326375427775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3In_gen_1039_relaxed__1_relaxed.cif,-0.25483105,Ho3In_gen_1039_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_GePdPt_gen_3502_relaxed__1_relaxed.cif,0.0005176887,-1.024248874395066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GePdPt_gen_3502_relaxed__1_relaxed.cif,-0.3788935,GePdPt_gen_3502_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Hf2TaH2_gen_1753_relaxed__1_relaxed.cif,-0.0020287782,-7.662990017770518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2TaH2_gen_1753_relaxed__1_relaxed.cif,-0.311176,Hf2TaH2_gen_1753_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_GaBO3_gen_7111_relaxed__1_relaxed.cif,0.9990535,-4.932332986728781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaBO3_gen_7111_relaxed__1_relaxed.cif,-1.1473523,GaBO3_gen_7111_relaxed__1,1.8,0.7483314773547883
CrystalLLM-no-sg,formula_HfTaSn_gen_1432_relaxed__1_relaxed.cif,0.0005480461,-1.3482393726709712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTaSn_gen_1432_relaxed__1_relaxed.cif,-0.2800025,HfTaSn_gen_1432_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_HoMnRu3_gen_1630_relaxed__1_relaxed.cif,-0.002733618,-3.5160562227465624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoMnRu3_gen_1630_relaxed__1_relaxed.cif,-0.113098636,HoMnRu3_gen_1630_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_InSnBr3_gen_1158_relaxed__1_relaxed.cif,0.9968052,-0.6391507936952291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InSnBr3_gen_1158_relaxed__1_relaxed.cif,-0.742774,InSnBr3_gen_1158_relaxed__1,2.4,1.2
CrystalLLM-no-sg,formula_EuErZnGa_gen_11497_relaxed__1_relaxed.cif,-0.0015790574,-3.780504999739536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuErZnGa_gen_11497_relaxed__1_relaxed.cif,-0.3054023,EuErZnGa_gen_11497_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_HoScZn2_gen_94_relaxed__1_relaxed.cif,-0.0016671345,-0.4143228051084409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoScZn2_gen_94_relaxed__1_relaxed.cif,-0.36927295,HoScZn2_gen_94_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Eu2TlAs_gen_3970_relaxed__1_relaxed.cif,-0.0013730451,-5.8180662407701794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2TlAs_gen_3970_relaxed__1_relaxed.cif,-0.9609014,Eu2TlAs_gen_3970_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_HoGa2Ru_gen_9765_relaxed__1_relaxed.cif,-0.0016672015,-0.8696505154775128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoGa2Ru_gen_9765_relaxed__1_relaxed.cif,-0.5876652,HoGa2Ru_gen_9765_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Hf5Bi_gen_6065_relaxed__1_relaxed.cif,-0.0004014708,-0.5837377604109649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf5Bi_gen_6065_relaxed__1_relaxed.cif,-0.053333506,Hf5Bi_gen_6065_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_In3HgF6_gen_2263_relaxed__1_relaxed.cif,0.00048234314,-2.871201979064456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3HgF6_gen_2263_relaxed__1_relaxed.cif,-2.303441,In3HgF6_gen_2263_relaxed__1,2.8,1.4
CrystalLLM-no-sg,formula_InAu2I5_gen_5163_relaxed__1_relaxed.cif,0.9980197,-1.374918853150069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InAu2I5_gen_5163_relaxed__1_relaxed.cif,-0.1469619,InAu2I5_gen_5163_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_Ho2Ag9Pd_gen_7843_relaxed__1_relaxed.cif,-0.00015248358,-1.516721315846424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Ag9Pd_gen_7843_relaxed__1_relaxed.cif,-0.16863218,Ho2Ag9Pd_gen_7843_relaxed__1,9.384615384615385,2.6176460811036235
CrystalLLM-no-sg,formula_HfMnRh2_gen_4821_relaxed__1_relaxed.cif,-0.002478242,-4.270283475466325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfMnRh2_gen_4821_relaxed__1_relaxed.cif,-0.6112995,HfMnRh2_gen_4821_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_HfTi5_gen_3751_relaxed__1_relaxed.cif,-0.0010341406,-1.1432475225650057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTi5_gen_3751_relaxed__1_relaxed.cif,0.02883634,HfTi5_gen_3751_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-no-sg,formula_GaAu3_gen_4437_relaxed__1_relaxed.cif,-0.00013013929,-0.980917851297783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaAu3_gen_4437_relaxed__1_relaxed.cif,-0.07169071,GaAu3_gen_4437_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_EuSnPd_gen_6593_relaxed__1_relaxed.cif,-0.00051312894,-1.999984922963572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuSnPd_gen_6593_relaxed__1_relaxed.cif,-0.82041407,EuSnPd_gen_6593_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_ErCuNi4_gen_2931_relaxed__1_relaxed.cif,-3.1404197e-05,-1.77457095829381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCuNi4_gen_2931_relaxed__1_relaxed.cif,-0.3258838,ErCuNi4_gen_2931_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_HgRh2F7_gen_4322_relaxed__1_relaxed.cif,0.9980643,-2.388225283835614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgRh2F7_gen_4322_relaxed__1_relaxed.cif,-1.7197367,HgRh2F7_gen_4322_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_In2HgS_gen_8707_relaxed__1_relaxed.cif,-0.0024022758,-0.7994484331221214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2HgS_gen_8707_relaxed__1_relaxed.cif,-0.4916305,In2HgS_gen_8707_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_HfNi_gen_4597_relaxed__1_relaxed.cif,0.00015230477,-0.8992867170190308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfNi_gen_4597_relaxed__1_relaxed.cif,-0.444256,HfNi_gen_4597_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_GaAg(BiSe2)2_gen_1179_relaxed__1_relaxed.cif,0.99790287,-0.4310023285855416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaAg(BiSe2)2_gen_1179_relaxed__1_relaxed.cif,-0.37217796,GaAg(BiSe2)2_gen_1179_relaxed__1,3.2857142857142856,0.880630571852711
CrystalLLM-no-sg,formula_HgPb4Au5_gen_4242_relaxed__1_relaxed.cif,0.000119164586,-1.4467742986143672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPb4Au5_gen_4242_relaxed__1_relaxed.cif,-0.01734151,HgPb4Au5_gen_4242_relaxed__1,1.7777777777777777,0.9162456945817024
CrystalLLM-no-sg,formula_Er6TeO12_gen_306_relaxed__1_relaxed.cif,0.9994713,-1.2438569883232082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er6TeO12_gen_306_relaxed__1_relaxed.cif,-2.6662574,Er6TeO12_gen_306_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_HfZrBeCu_gen_545_relaxed__1_relaxed.cif,-0.000113692135,-4.8496145135498745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrBeCu_gen_545_relaxed__1_relaxed.cif,-0.2149672,HfZrBeCu_gen_545_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_ErCd7_gen_6257_relaxed__1_relaxed.cif,-0.0024257377,-0.8498570337826576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCd7_gen_6257_relaxed__1_relaxed.cif,-0.13643116,ErCd7_gen_6257_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ga2Ag3_gen_1033_relaxed__1_relaxed.cif,-6.179139e-05,-0.0322577314827448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2Ag3_gen_1033_relaxed__1_relaxed.cif,-0.01198779,Ga2Ag3_gen_1033_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Er5Fe_gen_8068_relaxed__1_relaxed.cif,-0.0013203621,-2.7391377341070853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5Fe_gen_8068_relaxed__1_relaxed.cif,-0.036379278,Er5Fe_gen_8068_relaxed__1,3.5,2.9860788111948193
CrystalLLM-no-sg,formula_Ho(MnFe5)2_gen_5853_relaxed__1_relaxed.cif,-0.0012104288,-3.944829894931584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(MnFe5)2_gen_5853_relaxed__1_relaxed.cif,0.13187855,Ho(MnFe5)2_gen_5853_relaxed__1,4.571428571428571,2.3211538298959886
CrystalLLM-no-sg,formula_Ga(CuNi)3_gen_8579_relaxed__1_relaxed.cif,-6.0662627e-05,-1.576408419637995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga(CuNi)3_gen_8579_relaxed__1_relaxed.cif,-0.048619106,Ga(CuNi)3_gen_8579_relaxed__1,7.571428571428571,0.7284313590846835
CrystalLLM-no-sg,formula_EuCd2Pt3_gen_10692_relaxed__1_relaxed.cif,-0.0017444044,-1.194235757750878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuCd2Pt3_gen_10692_relaxed__1_relaxed.cif,-0.47282887,EuCd2Pt3_gen_10692_relaxed__1,8.0,2.0
CrystalLLM-no-sg,formula_ErB5Ru_gen_11750_relaxed__1_relaxed.cif,0.0003010109,-13.68158057033187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErB5Ru_gen_11750_relaxed__1_relaxed.cif,0.22000915,ErB5Ru_gen_11750_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-no-sg,formula_Ho2Tm2Al_gen_5186_relaxed__1_relaxed.cif,-0.0006125942,-8.867412982870443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Tm2Al_gen_5186_relaxed__1_relaxed.cif,-0.12963971,Ho2Tm2Al_gen_5186_relaxed__1,5.2,1.9390719429665317
CrystalLLM-no-sg,formula_HfZrSc_gen_4875_relaxed__1_relaxed.cif,0.0004606545,-3.6466291589932826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrSc_gen_4875_relaxed__1_relaxed.cif,-0.007826254,HfZrSc_gen_4875_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ga2CuTe4_gen_10446_relaxed__1_relaxed.cif,0.99892306,-0.0040184234549784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2CuTe4_gen_10446_relaxed__1_relaxed.cif,-0.35703892,Ga2CuTe4_gen_10446_relaxed__1,3.4285714285714284,0.49487165930539345
CrystalLLM-no-sg,formula_ErMgTlAg_gen_5518_relaxed__1_relaxed.cif,-0.000476636,-2.479479120585547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMgTlAg_gen_5518_relaxed__1_relaxed.cif,0.13667986,ErMgTlAg_gen_5518_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_GaF2_gen_8325_relaxed__1_relaxed.cif,0.9975079,-6.103805695274179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaF2_gen_8325_relaxed__1_relaxed.cif,-2.38344,GaF2_gen_8325_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_HfZrZn2_gen_684_relaxed__1_relaxed.cif,-0.00061746314,-6.122389885703322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrZn2_gen_684_relaxed__1_relaxed.cif,-0.28456295,HfZrZn2_gen_684_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HgPtAu2_gen_283_relaxed__1_relaxed.cif,0.00061515346,-0.8914373921957561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPtAu2_gen_283_relaxed__1_relaxed.cif,0.048785493,HgPtAu2_gen_283_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Er4P2HS_gen_6047_relaxed__1_relaxed.cif,-0.0011354722,-2.886573425941942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4P2HS_gen_6047_relaxed__1_relaxed.cif,-1.4516448,Er4P2HS_gen_6047_relaxed__1,1.8,1.16619037896906
CrystalLLM-no-sg,formula_Fe2RuPt_gen_8931_relaxed__1_relaxed.cif,-3.3430755e-05,-1.334871974532991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe2RuPt_gen_8931_relaxed__1_relaxed.cif,-0.099764645,Fe2RuPt_gen_8931_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_GeSIBr7_gen_6997_relaxed__1_relaxed.cif,1.0005003,-2.914900462359605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeSIBr7_gen_6997_relaxed__1_relaxed.cif,-0.5710623,GeSIBr7_gen_6997_relaxed__1,1.4444444444444444,0.6849348892187752
CrystalLLM-no-sg,formula_Hg4Pb5_gen_2539_relaxed__1_relaxed.cif,-0.0027821213,-0.2553506343083551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg4Pb5_gen_2539_relaxed__1_relaxed.cif,-0.049729586,Hg4Pb5_gen_2539_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Fe5Ge_gen_9068_relaxed__1_relaxed.cif,-0.0010346808,-4.194454661080296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe5Ge_gen_9068_relaxed__1_relaxed.cif,0.826133,Fe5Ge_gen_9068_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_In3GaO6_gen_11230_relaxed__1_relaxed.cif,0.0034089684,-3.28298904239948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3GaO6_gen_11230_relaxed__1_relaxed.cif,-1.6456645,In3GaO6_gen_11230_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_InPdCl4_gen_1636_relaxed__1_relaxed.cif,0.9998605,-0.1085739313425273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InPdCl4_gen_1636_relaxed__1_relaxed.cif,-1.2192569,InPdCl4_gen_1636_relaxed__1,2.6666666666666665,1.1055415967851334
CrystalLLM-no-sg,formula_HoErPt2_gen_1831_relaxed__1_relaxed.cif,-0.0011183247,-2.209195135517437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErPt2_gen_1831_relaxed__1_relaxed.cif,-1.0041312,HoErPt2_gen_1831_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_HoHg4_gen_10836_relaxed__1_relaxed.cif,-0.0015373938,-0.2052706334518489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoHg4_gen_10836_relaxed__1_relaxed.cif,-0.25774387,HoHg4_gen_10836_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_InAgPb_gen_6595_relaxed__1_relaxed.cif,-0.0006201267,-0.0481019276304731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InAgPb_gen_6595_relaxed__1_relaxed.cif,-0.001191169,InAgPb_gen_6595_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_HoErAlZn_gen_4096_relaxed__1_relaxed.cif,-0.0005500838,-3.3937471678913984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErAlZn_gen_4096_relaxed__1_relaxed.cif,0.16004437,HoErAlZn_gen_4096_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Fe2CoPtN_gen_5505_relaxed__1_relaxed.cif,-0.0007846281,-10.934461088861424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe2CoPtN_gen_5505_relaxed__1_relaxed.cif,0.48884186,Fe2CoPtN_gen_5505_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_H5O3_gen_4497_relaxed__1_relaxed.cif,0.48096687,-31.73975272918967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H5O3_gen_4497_relaxed__1_relaxed.cif,-0.73303676,H5O3_gen_4497_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-no-sg,formula_HfZnIr2_gen_11280_relaxed__1_relaxed.cif,-0.0017087087,-1.361118381626662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZnIr2_gen_11280_relaxed__1_relaxed.cif,-0.6889386,HfZnIr2_gen_11280_relaxed__1,5.5,4.716990566028302
CrystalLLM-no-sg,formula_Ho2MgRu_gen_2782_relaxed__1_relaxed.cif,-0.0011572167,-5.3513025218404854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2MgRu_gen_2782_relaxed__1_relaxed.cif,-0.31031743,Ho2MgRu_gen_2782_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_HfZnAu_gen_1822_relaxed__1_relaxed.cif,-0.0014712587,-0.5541617081015402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZnAu_gen_1822_relaxed__1_relaxed.cif,-0.4433236,HfZnAu_gen_1822_relaxed__1,4.333333333333333,2.9814239699997196
CrystalLLM-no-sg,formula_HfCo_gen_10949_relaxed__1_relaxed.cif,-0.0011959001,-8.167342805160602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfCo_gen_10949_relaxed__1_relaxed.cif,-0.44990453,HfCo_gen_10949_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HfGaCuPt2_gen_4934_relaxed__1_relaxed.cif,-0.0003999509,-1.832362187933206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfGaCuPt2_gen_4934_relaxed__1_relaxed.cif,-0.76678765,HfGaCuPt2_gen_4934_relaxed__1,8.4,0.4898979485566356
CrystalLLM-no-sg,formula_GeSb3Te5_gen_7645_relaxed__1_relaxed.cif,0.0016295984,-3.832211200624693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeSb3Te5_gen_7645_relaxed__1_relaxed.cif,-0.2615463,GeSb3Te5_gen_7645_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_InCuAg2_gen_4560_relaxed__1_relaxed.cif,-0.00069571286,-0.8473131142012965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCuAg2_gen_4560_relaxed__1_relaxed.cif,0.039454103,InCuAg2_gen_4560_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_In3Ga(SnPb2)2_gen_11607_relaxed__1_relaxed.cif,-0.00014894083,-0.8041474143098208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3Ga(SnPb2)2_gen_11607_relaxed__1_relaxed.cif,0.08160977,In3Ga(SnPb2)2_gen_11607_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_ErZrPdPt_gen_7415_relaxed__1_relaxed.cif,-0.0005752705,-1.9318917771563824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErZrPdPt_gen_7415_relaxed__1_relaxed.cif,-0.82341313,ErZrPdPt_gen_7415_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HoLuNiPt_gen_6259_relaxed__1_relaxed.cif,-0.00078933313,-0.5114696417711798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoLuNiPt_gen_6259_relaxed__1_relaxed.cif,-0.81599355,HoLuNiPt_gen_6259_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HoGe2OsRu_gen_9030_relaxed__1_relaxed.cif,-0.0006054044,-1.959838873098418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoGe2OsRu_gen_9030_relaxed__1_relaxed.cif,-0.4764423,HoGe2OsRu_gen_9030_relaxed__1,4.4,2.33238075793812
CrystalLLM-no-sg,formula_HgPdAu2_gen_8362_relaxed__1_relaxed.cif,0.0009508319,-1.5609572467598796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPdAu2_gen_8362_relaxed__1_relaxed.cif,0.036596656,HgPdAu2_gen_8362_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Er8Ni2Rh_gen_6671_relaxed__1_relaxed.cif,-0.001320079,-2.571469429478357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er8Ni2Rh_gen_6671_relaxed__1_relaxed.cif,0.3669959,Er8Ni2Rh_gen_6671_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_HfAlZn2_gen_7365_relaxed__1_relaxed.cif,-0.00015376508,-2.296358250774996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfAlZn2_gen_7365_relaxed__1_relaxed.cif,-0.26400384,HfAlZn2_gen_7365_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_HfPdF6_gen_3237_relaxed__1_relaxed.cif,1.0012834,-0.4803556923813772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfPdF6_gen_3237_relaxed__1_relaxed.cif,-3.0946586,HfPdF6_gen_3237_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_HgSe_gen_6077_relaxed__1_relaxed.cif,-0.0015113093,-0.3454600559342708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgSe_gen_6077_relaxed__1_relaxed.cif,-0.17178822,HgSe_gen_6077_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_ErBi2IO8_gen_926_relaxed__1_relaxed.cif,1.0025238,-4.06345194814539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErBi2IO8_gen_926_relaxed__1_relaxed.cif,-1.4298395,ErBi2IO8_gen_926_relaxed__1,2.8333333333333335,1.5184055965240497
CrystalLLM-no-sg,formula_Hf2Co_gen_981_relaxed__1_relaxed.cif,-0.00061247125,-1.6322230794063062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Co_gen_981_relaxed__1_relaxed.cif,-0.40312058,Hf2Co_gen_981_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_FeNi5Sb2_gen_9436_relaxed__1_relaxed.cif,-0.00038428605,-4.319653942902998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeNi5Sb2_gen_9436_relaxed__1_relaxed.cif,0.42869154,FeNi5Sb2_gen_9436_relaxed__1,5.625,2.4462982238476156
CrystalLLM-no-sg,formula_InNi3_gen_9308_relaxed__1_relaxed.cif,0.00024007261,-2.631811461152745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InNi3_gen_9308_relaxed__1_relaxed.cif,0.39521983,InNi3_gen_9308_relaxed__1,6.5,1.6583123951777
CrystalLLM-no-sg,formula_GaSeO4_gen_2617_relaxed__1_relaxed.cif,0.9988847,-3.9004185720798654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaSeO4_gen_2617_relaxed__1_relaxed.cif,-1.4919622,GaSeO4_gen_2617_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Ga8Ni3Ag_gen_7105_relaxed__1_relaxed.cif,-0.0013147034,-3.4213551884947537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga8Ni3Ag_gen_7105_relaxed__1_relaxed.cif,0.25529617,Ga8Ni3Ag_gen_7105_relaxed__1,2.0,0.7745966692414834
CrystalLLM-no-sg,formula_ErMgRu_gen_1985_relaxed__1_relaxed.cif,-0.001823917,8.901091863229027e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMgRu_gen_1985_relaxed__1_relaxed.cif,-0.25536123,ErMgRu_gen_1985_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_In7Hg8Bi_gen_3538_relaxed__1_relaxed.cif,-0.0008939281,-0.8825371962430706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In7Hg8Bi_gen_3538_relaxed__1_relaxed.cif,-0.012110829,In7Hg8Bi_gen_3538_relaxed__1,6.0,1.6733200530681511
CrystalLLM-no-sg,formula_Fe3Ni2_gen_11411_relaxed__1_relaxed.cif,-4.9322844e-05,-1.6679051837566377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe3Ni2_gen_11411_relaxed__1_relaxed.cif,0.43900803,Fe3Ni2_gen_11411_relaxed__1,7.6,0.7999999999999999
CrystalLLM-no-sg,formula_H3Pd4_gen_4155_relaxed__1_relaxed.cif,-0.00083134323,-15.486507219067636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H3Pd4_gen_4155_relaxed__1_relaxed.cif,-0.055987537,H3Pd4_gen_4155_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ir3OsPt_gen_10966_relaxed__1_relaxed.cif,-0.0007182658,-4.493128379210956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ir3OsPt_gen_10966_relaxed__1_relaxed.cif,2.2514899,Ir3OsPt_gen_10966_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_HfScCo4_gen_3508_relaxed__1_relaxed.cif,-0.002051115,-2.327389440988927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfScCo4_gen_3508_relaxed__1_relaxed.cif,-0.30516008,HfScCo4_gen_3508_relaxed__1,8.666666666666666,0.9428090415820634
CrystalLLM-no-sg,formula_Ho2FeNi3P4_gen_2724_relaxed__1_relaxed.cif,-0.00073810667,-0.0351629003400331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2FeNi3P4_gen_2724_relaxed__1_relaxed.cif,-1.0182456,Ho2FeNi3P4_gen_2724_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_ErBeOs_gen_104_relaxed__1_relaxed.cif,0.042329945,1.867134716731208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErBeOs_gen_104_relaxed__1_relaxed.cif,-0.37168044,ErBeOs_gen_104_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_HfZrMo4_gen_10829_relaxed__1_relaxed.cif,0.0009937435,-3.358649872159308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrMo4_gen_10829_relaxed__1_relaxed.cif,-0.013148814,HfZrMo4_gen_10829_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-no-sg,formula_In(PtSe)2_gen_7183_relaxed__1_relaxed.cif,-0.0008154623,-6.308306603966897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In(PtSe)2_gen_7183_relaxed__1_relaxed.cif,-0.53825974,In(PtSe)2_gen_7183_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Ho2ZnNi_gen_8983_relaxed__1_relaxed.cif,-0.0008543134,-0.3814918086478596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2ZnNi_gen_8983_relaxed__1_relaxed.cif,-0.40745586,Ho2ZnNi_gen_8983_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ho3Er2Tm5_gen_10205_relaxed__1_relaxed.cif,-0.0007276535,-2.6576283676949224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Er2Tm5_gen_10205_relaxed__1_relaxed.cif,0.53302836,Ho3Er2Tm5_gen_10205_relaxed__1,4.888888888888889,2.0245407953653998
CrystalLLM-no-sg,formula_GdPbO_gen_8691_relaxed__1_relaxed.cif,0.0005960874,-1.2469820934395366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GdPbO_gen_8691_relaxed__1_relaxed.cif,-2.4296842,GdPbO_gen_8691_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_EuAg2Hg_gen_297_relaxed__1_relaxed.cif,-9.597838e-05,-0.972266139232084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuAg2Hg_gen_297_relaxed__1_relaxed.cif,-0.23948383,EuAg2Hg_gen_297_relaxed__1,3.5,2.598076211353316
CrystalLLM-no-sg,formula_EuNi(GePt)2_gen_5641_relaxed__1_relaxed.cif,-0.00017553568,-2.541606044763894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuNi(GePt)2_gen_5641_relaxed__1_relaxed.cif,-0.03742878,EuNi(GePt)2_gen_5641_relaxed__1,3.6,2.65329983228432
CrystalLLM-no-sg,formula_Hf4B5H9_gen_109_relaxed__1_relaxed.cif,-0.0012958944,-37.85979862284853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf4B5H9_gen_109_relaxed__1_relaxed.cif,0.026530787,Hf4B5H9_gen_109_relaxed__1,2.125,1.165922381636102
CrystalLLM-no-sg,formula_HPtS2_gen_5911_relaxed__1_relaxed.cif,0.99998045,-12.074856932440351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HPtS2_gen_5911_relaxed__1_relaxed.cif,-0.063816845,HPtS2_gen_5911_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Ho3Er2Cu3_gen_579_relaxed__1_relaxed.cif,-0.00010455027,-1.86583943808831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Er2Cu3_gen_579_relaxed__1_relaxed.cif,-0.18937552,Ho3Er2Cu3_gen_579_relaxed__1,4.5,1.224744871391589
CrystalLLM-no-sg,formula_HoTm11Bi8_gen_7186_relaxed__1_relaxed.cif,-0.0014572516,-1.875346742109064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTm11Bi8_gen_7186_relaxed__1_relaxed.cif,-0.23436248,HoTm11Bi8_gen_7186_relaxed__1,7.333333333333333,2.4267032964268394
CrystalLLM-no-sg,formula_Ho3Zn2Cu_gen_5890_relaxed__1_relaxed.cif,-0.0011596344,-4.306982833010455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Zn2Cu_gen_5890_relaxed__1_relaxed.cif,-0.27924272,Ho3Zn2Cu_gen_5890_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_HoTmScAg_gen_8953_relaxed__1_relaxed.cif,2.3677945e-05,-2.7558000205657844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTmScAg_gen_8953_relaxed__1_relaxed.cif,0.5971632,HoTmScAg_gen_8953_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_HoTaFe4_gen_3476_relaxed__1_relaxed.cif,-0.00077210367,-2.157392193389428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTaFe4_gen_3476_relaxed__1_relaxed.cif,0.042102516,HoTaFe4_gen_3476_relaxed__1,9.142857142857142,3.18157963590287
CrystalLLM-no-sg,formula_EuMgAu2_gen_5879_relaxed__1_relaxed.cif,4.773587e-05,-2.274628573581832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuMgAu2_gen_5879_relaxed__1_relaxed.cif,-0.5819314,EuMgAu2_gen_5879_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_HfTi2H_gen_4807_relaxed__1_relaxed.cif,-0.00066308305,-29.71178245136102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTi2H_gen_4807_relaxed__1_relaxed.cif,-0.11113849,HfTi2H_gen_4807_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Ho7Sn(GePd)5_gen_2704_relaxed__1_relaxed.cif,0.0004965775,-0.031137221607766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho7Sn(GePd)5_gen_2704_relaxed__1_relaxed.cif,-0.904022,Ho7Sn(GePd)5_gen_2704_relaxed__1,4.333333333333333,2.134374745810949
CrystalLLM-no-sg,formula_HgPt3_gen_3522_relaxed__1_relaxed.cif,-0.0006572008,3.799609345811064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPt3_gen_3522_relaxed__1_relaxed.cif,-0.0062146634,HgPt3_gen_3522_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Eu3Lu4InSe12_gen_8261_relaxed__1_relaxed.cif,1.0012956,-1.6011963803432516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu3Lu4InSe12_gen_8261_relaxed__1_relaxed.cif,-2.033793,Eu3Lu4InSe12_gen_8261_relaxed__1,3.388888888888889,1.1613636089092705
CrystalLLM-no-sg,formula_HoAu2_gen_4458_relaxed__1_relaxed.cif,0.000107552856,-0.5184437429837324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAu2_gen_4458_relaxed__1_relaxed.cif,-0.7983123,HoAu2_gen_4458_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Fe3CoSi4_gen_8377_relaxed__1_relaxed.cif,0.0005859509,1.0067823380973236e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe3CoSi4_gen_8377_relaxed__1_relaxed.cif,-0.43058988,Fe3CoSi4_gen_8377_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HoAlZn_gen_8434_relaxed__1_relaxed.cif,-0.0002919063,-2.167352237968747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAlZn_gen_8434_relaxed__1_relaxed.cif,-0.4528138,HoAlZn_gen_8434_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Fe2SiB_gen_10347_relaxed__1_relaxed.cif,-0.0008960366,-0.7881726143115826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe2SiB_gen_10347_relaxed__1_relaxed.cif,-0.4044115,Fe2SiB_gen_10347_relaxed__1,5.0,2.23606797749979
CrystalLLM-no-sg,formula_Ho4Er5TmMg_gen_6209_relaxed__1_relaxed.cif,-0.0009673424,-1.0922833904268805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4Er5TmMg_gen_6209_relaxed__1_relaxed.cif,0.068116456,Ho4Er5TmMg_gen_6209_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ErAs2Pt_gen_1467_relaxed__1_relaxed.cif,-0.001467891,-0.8933227112635113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErAs2Pt_gen_1467_relaxed__1_relaxed.cif,-0.98450685,ErAs2Pt_gen_1467_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Hf5Zn4_gen_4418_relaxed__1_relaxed.cif,-0.0022632256,-0.5369469108463961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf5Zn4_gen_4418_relaxed__1_relaxed.cif,-0.21287617,Hf5Zn4_gen_4418_relaxed__1,8.0,0.816496580927726
CrystalLLM-no-sg,formula_Hg5Sb_gen_7784_relaxed__1_relaxed.cif,-0.0013255738,-2.3470167206773813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg5Sb_gen_7784_relaxed__1_relaxed.cif,0.08329578,Hg5Sb_gen_7784_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_HoSc6In_gen_6488_relaxed__1_relaxed.cif,-0.0010682642,-4.298979965871231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoSc6In_gen_6488_relaxed__1_relaxed.cif,-0.02404578,HoSc6In_gen_6488_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_ErGaHg2_gen_10417_relaxed__1_relaxed.cif,-0.002157271,-2.3565730201576987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErGaHg2_gen_10417_relaxed__1_relaxed.cif,-0.31625724,ErGaHg2_gen_10417_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_HoScGa2_gen_1249_relaxed__1_relaxed.cif,-0.0013774373,6.898297373411842e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoScGa2_gen_1249_relaxed__1_relaxed.cif,-0.6388901,HoScGa2_gen_1249_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Ho5TmSb6_gen_2819_relaxed__1_relaxed.cif,-0.002186738,-1.6599611117135564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5TmSb6_gen_2819_relaxed__1_relaxed.cif,-1.0004328,Ho5TmSb6_gen_2819_relaxed__1,4.0,0.9534625892455924
CrystalLLM-no-sg,formula_Ho5Sc2Pd3_gen_6391_relaxed__1_relaxed.cif,0.00066801533,-2.807769145458514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5Sc2Pd3_gen_6391_relaxed__1_relaxed.cif,0.58765566,Ho5Sc2Pd3_gen_6391_relaxed__1,4.4,0.4898979485566356
CrystalLLM-no-sg,formula_Ho8Sc_gen_8545_relaxed__1_relaxed.cif,-0.0012948997,-2.01719202019541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho8Sc_gen_8545_relaxed__1_relaxed.cif,0.3068931,Ho8Sc_gen_8545_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_EuTe_gen_8779_relaxed__1_relaxed.cif,-0.0006913245,-5.6091092562848224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuTe_gen_8779_relaxed__1_relaxed.cif,-1.8399557,EuTe_gen_8779_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HfCo3H_gen_8557_relaxed__1_relaxed.cif,-0.0023887195,-2.420334274806485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfCo3H_gen_8557_relaxed__1_relaxed.cif,-0.27772498,HfCo3H_gen_8557_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Fe2W_gen_2879_relaxed__1_relaxed.cif,-0.00097069144,-1.384676363256466e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe2W_gen_2879_relaxed__1_relaxed.cif,-0.029489502,Fe2W_gen_2879_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_HoTm2Sb3_gen_9522_relaxed__1_relaxed.cif,-0.0009264238,-2.1083679972681995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTm2Sb3_gen_9522_relaxed__1_relaxed.cif,-0.7826841,HoTm2Sb3_gen_9522_relaxed__1,7.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_ErMgTl2_gen_92_relaxed__1_relaxed.cif,-0.0008535795,-0.144060048687577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMgTl2_gen_92_relaxed__1_relaxed.cif,-0.17543282,ErMgTl2_gen_92_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_ErTe_gen_9556_relaxed__1_relaxed.cif,-0.0016673766,-3.1017822019138746e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTe_gen_9556_relaxed__1_relaxed.cif,-1.1405048,ErTe_gen_9556_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ErAlRhO6_gen_2424_relaxed__1_relaxed.cif,0.99674606,-2.705460398207978e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErAlRhO6_gen_2424_relaxed__1_relaxed.cif,-2.3221693,ErAlRhO6_gen_2424_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Ho2ErZrSb4_gen_11707_relaxed__1_relaxed.cif,-0.0009819381,-0.3130124481002532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2ErZrSb4_gen_11707_relaxed__1_relaxed.cif,-0.8801551,Ho2ErZrSb4_gen_11707_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_HgAu_gen_6116_relaxed__1_relaxed.cif,0.00014694035,-0.4864523805839434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgAu_gen_6116_relaxed__1_relaxed.cif,0.08751148,HgAu_gen_6116_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_IO3_gen_9578_relaxed__1_relaxed.cif,0.003733255,-11.87526793647038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_IO3_gen_9578_relaxed__1_relaxed.cif,-0.60112756,IO3_gen_9578_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_HoCrGa5_gen_8086_relaxed__1_relaxed.cif,0.000283245,9.581000713201156e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCrGa5_gen_8086_relaxed__1_relaxed.cif,-0.36740553,HoCrGa5_gen_8086_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-no-sg,formula_Hf2Ru_gen_9852_relaxed__1_relaxed.cif,-0.00021541864,-1.6235270944380318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Ru_gen_9852_relaxed__1_relaxed.cif,-0.5050173,Hf2Ru_gen_9852_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_EuDyMgTl_gen_3794_relaxed__1_relaxed.cif,-0.0017972514,-1.4837851539978413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuDyMgTl_gen_3794_relaxed__1_relaxed.cif,-0.17884466,EuDyMgTl_gen_3794_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_GaH2_gen_3315_relaxed__1_relaxed.cif,-0.002249226,-11.54637146933179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaH2_gen_3315_relaxed__1_relaxed.cif,0.07536395,GaH2_gen_3315_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Hf(SnBr4)2_gen_10236_relaxed__1_relaxed.cif,0.999154,-0.1726787308886482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf(SnBr4)2_gen_10236_relaxed__1_relaxed.cif,-1.451818,Hf(SnBr4)2_gen_10236_relaxed__1,2.0,1.4770978917519928
CrystalLLM-no-sg,formula_Hf2ZrSb_gen_9315_relaxed__1_relaxed.cif,-5.0794333e-05,2.476743616011261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2ZrSb_gen_9315_relaxed__1_relaxed.cif,-0.43222195,Hf2ZrSb_gen_9315_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Ho7ErAl2_gen_5881_relaxed__1_relaxed.cif,-0.00073423237,-2.2020162429283427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho7ErAl2_gen_5881_relaxed__1_relaxed.cif,0.818172,Ho7ErAl2_gen_5881_relaxed__1,2.5714285714285716,0.9035079029052513
CrystalLLM-no-sg,formula_InMo5O12_gen_1333_relaxed__1_relaxed.cif,0.9979658,-0.179283861950388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InMo5O12_gen_1333_relaxed__1_relaxed.cif,-1.7223517,InMo5O12_gen_1333_relaxed__1,2.526315789473684,1.5344610249592896
CrystalLLM-no-sg,formula_HoTm3MgSc_gen_5821_relaxed__1_relaxed.cif,-0.00096359476,-1.2712121175334143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTm3MgSc_gen_5821_relaxed__1_relaxed.cif,0.13655663,HoTm3MgSc_gen_5821_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_HoI_gen_3072_relaxed__1_relaxed.cif,-0.0014343932,-5.7878227728320056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoI_gen_3072_relaxed__1_relaxed.cif,-0.6896578,HoI_gen_3072_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HgHS_gen_10687_relaxed__1_relaxed.cif,0.9955622,-3.3087341212221286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgHS_gen_10687_relaxed__1_relaxed.cif,-0.11258243,HgHS_gen_10687_relaxed__1,1.0,0.0
CrystalLLM-no-sg,formula_Ho5CrSi6_gen_900_relaxed__1_relaxed.cif,0.00014354661,-2.5849614663648373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5CrSi6_gen_900_relaxed__1_relaxed.cif,-0.17748058,Ho5CrSi6_gen_900_relaxed__1,2.909090909090909,2.0205555246266247
CrystalLLM-no-sg,formula_EuYZn_gen_10459_relaxed__1_relaxed.cif,-0.0007196814,-3.8153238770396736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuYZn_gen_10459_relaxed__1_relaxed.cif,0.94884634,EuYZn_gen_10459_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Er7In10Hg_gen_5543_relaxed__1_relaxed.cif,-0.0011202917,-1.0215079499104718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er7In10Hg_gen_5543_relaxed__1_relaxed.cif,-0.34989807,Er7In10Hg_gen_5543_relaxed__1,8.428571428571429,1.1157499537009505
CrystalLLM-no-sg,formula_HoAg2Se3_gen_431_relaxed__1_relaxed.cif,0.0012878142,-0.5836700637761244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAg2Se3_gen_431_relaxed__1_relaxed.cif,-0.9985585,HoAg2Se3_gen_431_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_ErCdAgPd_gen_2126_relaxed__1_relaxed.cif,-0.0006532632,-1.8709301369774485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCdAgPd_gen_2126_relaxed__1_relaxed.cif,-0.25849313,ErCdAgPd_gen_2126_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Er6Ga2TeAs2S_gen_10454_relaxed__1_relaxed.cif,1.0002414,-0.0584553809400885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er6Ga2TeAs2S_gen_10454_relaxed__1_relaxed.cif,-1.7904072,Er6Ga2TeAs2S_gen_10454_relaxed__1,4.5,1.8708286933869707
CrystalLLM-no-sg,formula_Hf9Sc2Al9_gen_4748_relaxed__1_relaxed.cif,-0.00044345856,-2.4284319141799093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf9Sc2Al9_gen_4748_relaxed__1_relaxed.cif,-0.25356025,Hf9Sc2Al9_gen_4748_relaxed__1,8.285714285714286,2.9137254363387335
CrystalLLM-no-sg,formula_GaFeF6_gen_6922_relaxed__1_relaxed.cif,0.0024606213,-11.926024430718266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaFeF6_gen_6922_relaxed__1_relaxed.cif,-1.8632936,GaFeF6_gen_6922_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_HoCuPd2Au_gen_4913_relaxed__1_relaxed.cif,-0.0008156672,-1.8898906552583647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCuPd2Au_gen_4913_relaxed__1_relaxed.cif,-0.4898544,HoCuPd2Au_gen_4913_relaxed__1,3.4,1.7435595774162695
CrystalLLM-no-sg,formula_Eu2ZnSn_gen_924_relaxed__1_relaxed.cif,-0.00028647855,-2.174831100574086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2ZnSn_gen_924_relaxed__1_relaxed.cif,-0.42624924,Eu2ZnSn_gen_924_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HoEr2Tm5_gen_5776_relaxed__1_relaxed.cif,-0.00040116534,-1.8053643301439763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoEr2Tm5_gen_5776_relaxed__1_relaxed.cif,1.4207321,HoEr2Tm5_gen_5776_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ga5CoIr2_gen_10623_relaxed__1_relaxed.cif,0.00043771416,-1.69636840360005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga5CoIr2_gen_10623_relaxed__1_relaxed.cif,-0.33561146,Ga5CoIr2_gen_10623_relaxed__1,6.25,3.897114317029974
CrystalLLM-no-sg,formula_Ho3(ErTm5)2_gen_2579_relaxed__1_relaxed.cif,-0.00060043484,-2.2913264387979693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3(ErTm5)2_gen_2579_relaxed__1_relaxed.cif,1.2822231,Ho3(ErTm5)2_gen_2579_relaxed__1,5.75,0.4330127018922193
CrystalLLM-no-sg,formula_HgPd2_gen_383_relaxed__1_relaxed.cif,-8.866936e-05,-1.1445829414681048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPd2_gen_383_relaxed__1_relaxed.cif,-0.09314343,HgPd2_gen_383_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_HfZr3H_gen_8912_relaxed__1_relaxed.cif,0.00014961883,-3.356364026235022e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZr3H_gen_8912_relaxed__1_relaxed.cif,-0.15672602,HfZr3H_gen_8912_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_HoMnRh2_gen_7841_relaxed__1_relaxed.cif,-0.0027527958,-9.65645147396604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoMnRh2_gen_7841_relaxed__1_relaxed.cif,-0.52153534,HoMnRh2_gen_7841_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ErHg2Pb_gen_9479_relaxed__1_relaxed.cif,-0.0022097528,-0.5895795524382387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErHg2Pb_gen_9479_relaxed__1_relaxed.cif,-0.30159307,ErHg2Pb_gen_9479_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HoNi3Mo2_gen_9251_relaxed__1_relaxed.cif,-0.00075249746,-0.7697040657264417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoNi3Mo2_gen_9251_relaxed__1_relaxed.cif,-0.18833184,HoNi3Mo2_gen_9251_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_HfMgScMo_gen_8010_relaxed__1_relaxed.cif,0.00072481483,-4.772533682439684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfMgScMo_gen_8010_relaxed__1_relaxed.cif,0.30372593,HfMgScMo_gen_8010_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Er8Tl2Fe_gen_9130_relaxed__1_relaxed.cif,-0.0008388795,-0.9653060065448944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er8Tl2Fe_gen_9130_relaxed__1_relaxed.cif,-0.06154733,Er8Tl2Fe_gen_9130_relaxed__1,4.333333333333333,2.560381915956203
CrystalLLM-no-sg,formula_ErAgSn2_gen_4258_relaxed__1_relaxed.cif,0.0002851151,-9.131911079902145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErAgSn2_gen_4258_relaxed__1_relaxed.cif,-0.44328615,ErAgSn2_gen_4258_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_HoSI_gen_7974_relaxed__1_relaxed.cif,1.0014645,-0.0586377160947991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoSI_gen_7974_relaxed__1_relaxed.cif,-2.0711105,HoSI_gen_7974_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_InHO2_gen_1030_relaxed__1_relaxed.cif,0.9997984,-15.0933155034098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InHO2_gen_1030_relaxed__1_relaxed.cif,-1.7666868,InHO2_gen_1030_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_InHPd3_gen_9545_relaxed__1_relaxed.cif,-2.745539e-05,-10.397884540681966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InHPd3_gen_9545_relaxed__1_relaxed.cif,-0.38348418,InHPd3_gen_9545_relaxed__1,1.6,0.8
CrystalLLM-no-sg,formula_Hf3Pb_gen_8553_relaxed__1_relaxed.cif,-0.00024084374,-7.156994701420812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3Pb_gen_8553_relaxed__1_relaxed.cif,-0.02982536,Hf3Pb_gen_8553_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ho5Hg4Pb3_gen_9694_relaxed__1_relaxed.cif,-0.001243867,-0.0222804784602562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5Hg4Pb3_gen_9694_relaxed__1_relaxed.cif,-0.4636882,Ho5Hg4Pb3_gen_9694_relaxed__1,5.3,2.570992026436488
CrystalLLM-no-sg,formula_EuTlIn2_gen_4373_relaxed__1_relaxed.cif,-0.0014288947,-0.796453046298257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuTlIn2_gen_4373_relaxed__1_relaxed.cif,-0.32604113,EuTlIn2_gen_4373_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_HPd3Pb_gen_6354_relaxed__1_relaxed.cif,-0.0006754026,-1.5172310106682354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HPd3Pb_gen_6354_relaxed__1_relaxed.cif,-0.10426611,HPd3Pb_gen_6354_relaxed__1,3.0,1.2649110640673518
CrystalLLM-no-sg,formula_Hf2ReNi_gen_11886_relaxed__1_relaxed.cif,-0.0009226948,-7.55208124836653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2ReNi_gen_11886_relaxed__1_relaxed.cif,-0.44560525,Hf2ReNi_gen_11886_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Er8CoPb2_gen_8382_relaxed__1_relaxed.cif,-0.0006492585,-2.081278941010466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er8CoPb2_gen_8382_relaxed__1_relaxed.cif,-0.14879149,Er8CoPb2_gen_8382_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_In2H2F13_gen_2212_relaxed__1_relaxed.cif,1.0007565,-0.2823054604275691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2H2F13_gen_2212_relaxed__1_relaxed.cif,-2.2607481,In2H2F13_gen_2212_relaxed__1,2.2857142857142856,1.5779087167410375
CrystalLLM-no-sg,formula_H2O_gen_5455_relaxed__1_relaxed.cif,0.99756503,-13.844293528293838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H2O_gen_5455_relaxed__1_relaxed.cif,-1.2290049,H2O_gen_5455_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_HoErScF5_gen_3471_relaxed__1_relaxed.cif,0.00031459332,-6.323337188893724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErScF5_gen_3471_relaxed__1_relaxed.cif,-3.301594,HoErScF5_gen_3471_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ho2Be2GeRh5_gen_1032_relaxed__1_relaxed.cif,-0.00064375997,-8.705675776990653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Be2GeRh5_gen_1032_relaxed__1_relaxed.cif,-0.70809066,Ho2Be2GeRh5_gen_1032_relaxed__1,3.6,2.973213749463701
CrystalLLM-no-sg,formula_GaAgAu4_gen_10669_relaxed__1_relaxed.cif,-0.00039546937,-0.564941677945831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaAgAu4_gen_10669_relaxed__1_relaxed.cif,-0.047599852,GaAgAu4_gen_10669_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HoZr2Ir_gen_229_relaxed__1_relaxed.cif,-0.00054080784,-2.5529998962902964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoZr2Ir_gen_229_relaxed__1_relaxed.cif,-0.4146633,HoZr2Ir_gen_229_relaxed__1,8.5,2.179449471770337
CrystalLLM-no-sg,formula_InCoSe2_gen_11491_relaxed__1_relaxed.cif,-0.0005004257,-0.5390456109561036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCoSe2_gen_11491_relaxed__1_relaxed.cif,-0.35605386,InCoSe2_gen_11491_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_ErTlTe2_gen_7350_relaxed__1_relaxed.cif,-0.00010804087,-7.92165767229081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTlTe2_gen_7350_relaxed__1_relaxed.cif,-0.911304,ErTlTe2_gen_7350_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ho2CuF8_gen_105_relaxed__1_relaxed.cif,1.0024189,-1.9393508890851266e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2CuF8_gen_105_relaxed__1_relaxed.cif,-3.7385886,Ho2CuF8_gen_105_relaxed__1,2.909090909090909,2.1513017393089515
CrystalLLM-no-sg,formula_Ho(AlPd4)2_gen_3086_relaxed__1_relaxed.cif,-0.00016215816,-1.2631703109619836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(AlPd4)2_gen_3086_relaxed__1_relaxed.cif,-0.7262851,Ho(AlPd4)2_gen_3086_relaxed__1,7.090909090909091,0.9958591954639383
CrystalLLM-no-sg,formula_HfZr2Zn_gen_9746_relaxed__1_relaxed.cif,-0.00043801218,-2.706344780796872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZr2Zn_gen_9746_relaxed__1_relaxed.cif,0.8009273,HfZr2Zn_gen_9746_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_FePt2_gen_10963_relaxed__1_relaxed.cif,-0.0009390041,1.083749817861571e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FePt2_gen_10963_relaxed__1_relaxed.cif,-0.194607,FePt2_gen_10963_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ErTl3_gen_8361_relaxed__1_relaxed.cif,0.00046393275,4.5772792498541976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTl3_gen_8361_relaxed__1_relaxed.cif,-0.1866949,ErTl3_gen_8361_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HoNi3_gen_4914_relaxed__1_relaxed.cif,0.00031194463,-3.349473572299492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoNi3_gen_4914_relaxed__1_relaxed.cif,0.10814533,HoNi3_gen_4914_relaxed__1,4.0,2.0816659994661326
CrystalLLM-no-sg,formula_HoTaRh2_gen_9908_relaxed__1_relaxed.cif,-0.0014588423,-0.5468508097732069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTaRh2_gen_9908_relaxed__1_relaxed.cif,-0.7220739,HoTaRh2_gen_9908_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Hg4Pt_gen_7668_relaxed__1_relaxed.cif,1.6018748e-07,-4.31434809323159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg4Pt_gen_7668_relaxed__1_relaxed.cif,-0.034849763,Hg4Pt_gen_7668_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Gd4YSbS8_gen_5843_relaxed__1_relaxed.cif,0.9993739,-0.5198667374868453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Gd4YSbS8_gen_5843_relaxed__1_relaxed.cif,-2.23985,Gd4YSbS8_gen_5843_relaxed__1,4.8,1.1661903789690602
CrystalLLM-no-sg,formula_Hf4GaCo5_gen_10207_relaxed__1_relaxed.cif,-0.0012863427,-3.498130685445077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf4GaCo5_gen_10207_relaxed__1_relaxed.cif,-0.41971725,Hf4GaCo5_gen_10207_relaxed__1,3.1,1.445683229480096
CrystalLLM-no-sg,formula_ErGaAu2_gen_8623_relaxed__1_relaxed.cif,0.00032911077,-2.0976276162793672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErGaAu2_gen_8623_relaxed__1_relaxed.cif,-0.6809114,ErGaAu2_gen_8623_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Ho5TmMg6_gen_10348_relaxed__1_relaxed.cif,-0.0006073229,-5.870677855887487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5TmMg6_gen_10348_relaxed__1_relaxed.cif,0.7251917,Ho5TmMg6_gen_10348_relaxed__1,2.1818181818181817,1.4024771473219555
CrystalLLM-no-sg,formula_Er7Sc3In_gen_6475_relaxed__1_relaxed.cif,-0.0010944083,-2.371537986208049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er7Sc3In_gen_6475_relaxed__1_relaxed.cif,1.2852582,Er7Sc3In_gen_6475_relaxed__1,3.6,1.8000000000000003
CrystalLLM-no-sg,formula_Hg10Au_gen_2300_relaxed__1_relaxed.cif,0.00012701377,-0.2889496176900233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg10Au_gen_2300_relaxed__1_relaxed.cif,-0.015441194,Hg10Au_gen_2300_relaxed__1,6.277777777777778,1.145307118227128
CrystalLLM-no-sg,formula_In2Cu7Pt3_gen_8873_relaxed__1_relaxed.cif,-0.001648806,-2.930725623227661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Cu7Pt3_gen_8873_relaxed__1_relaxed.cif,0.07297388,In2Cu7Pt3_gen_8873_relaxed__1,3.1818181818181817,1.4024771473219555
CrystalLLM-no-sg,formula_Ho4MgZn2Pt_gen_8535_relaxed__1_relaxed.cif,-0.0007913448,-9.43066753199237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4MgZn2Pt_gen_8535_relaxed__1_relaxed.cif,-0.53744686,Ho4MgZn2Pt_gen_8535_relaxed__1,8.5,1.3228756555322954
CrystalLLM-no-sg,formula_Ga11Si3Pd4_gen_5424_relaxed__1_relaxed.cif,-0.0008221008,-1.6906414198394486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga11Si3Pd4_gen_5424_relaxed__1_relaxed.cif,-0.44910148,Ga11Si3Pd4_gen_5424_relaxed__1,3.7142857142857144,1.1605769149479945
CrystalLLM-no-sg,formula_InHg_gen_5133_relaxed__1_relaxed.cif,-0.0012318753,-6.349235728127015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InHg_gen_5133_relaxed__1_relaxed.cif,0.022547275,InHg_gen_5133_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_InCu(Ag2S3)2_gen_6335_relaxed__1_relaxed.cif,0.0012060329,-2.5164885435178665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCu(Ag2S3)2_gen_6335_relaxed__1_relaxed.cif,-0.41680044,InCu(Ag2S3)2_gen_6335_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_Hg3(BiI)4_gen_8438_relaxed__1_relaxed.cif,-0.00069363415,-0.6423712662429194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg3(BiI)4_gen_8438_relaxed__1_relaxed.cif,-0.07347556,Hg3(BiI)4_gen_8438_relaxed__1,3.6363636363636362,0.8813963377120598
CrystalLLM-no-sg,formula_In2Ga3SClF7_gen_1557_relaxed__1_relaxed.cif,0.9999815,-0.1899097326301173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Ga3SClF7_gen_1557_relaxed__1_relaxed.cif,-2.0297287,In2Ga3SClF7_gen_1557_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_GaCo8Ni8Ge3_gen_3359_relaxed__1_relaxed.cif,-0.00040142983,-3.974437177501369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaCo8Ni8Ge3_gen_3359_relaxed__1_relaxed.cif,0.068035066,GaCo8Ni8Ge3_gen_3359_relaxed__1,8.909090909090908,2.4478021850611382
CrystalLLM-no-sg,formula_Er9Sc8Tl_gen_4933_relaxed__1_relaxed.cif,-0.0007298961,-2.924318507095644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er9Sc8Tl_gen_4933_relaxed__1_relaxed.cif,0.008588612,Er9Sc8Tl_gen_4933_relaxed__1,7.25,1.299038105676658
CrystalLLM-no-sg,formula_ErI2_gen_8107_relaxed__1_relaxed.cif,1.0005759,-0.8369174054470008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErI2_gen_8107_relaxed__1_relaxed.cif,-1.2293501,ErI2_gen_8107_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_InOsRh2_gen_7722_relaxed__1_relaxed.cif,-0.0008914508,-0.6627373597475896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InOsRh2_gen_7722_relaxed__1_relaxed.cif,0.22817197,InOsRh2_gen_7722_relaxed__1,4.75,2.384848003542364
CrystalLLM-no-sg,formula_HAuS_gen_156_relaxed__1_relaxed.cif,0.9983094,-0.4287135940039216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HAuS_gen_156_relaxed__1_relaxed.cif,-0.38577497,HAuS_gen_156_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Ga3NiPt_gen_4739_relaxed__1_relaxed.cif,-0.0009783655,-3.399915029240895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga3NiPt_gen_4739_relaxed__1_relaxed.cif,-0.43772817,Ga3NiPt_gen_4739_relaxed__1,6.8,2.4
CrystalLLM-no-sg,formula_Ho4Hf2NbZn2SiRh10_gen_4527_relaxed__1_relaxed.cif,-0.000242576,-1.1038255238547172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4Hf2NbZn2SiRh10_gen_4527_relaxed__1_relaxed.cif,-0.8507755,Ho4Hf2NbZn2SiRh10_gen_4527_relaxed__1,4.666666666666667,1.6329931618554518
CrystalLLM-no-sg,formula_Ho3Si5Ru2_gen_9587_relaxed__1_relaxed.cif,0.0001443848,-5.1783278018856365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Si5Ru2_gen_9587_relaxed__1_relaxed.cif,-0.74919534,Ho3Si5Ru2_gen_9587_relaxed__1,3.6,1.6852299546352716
CrystalLLM-no-sg,formula_H3Pd9Pb2_gen_803_relaxed__1_relaxed.cif,-0.0011671484,-2.414709805303465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H3Pd9Pb2_gen_803_relaxed__1_relaxed.cif,-0.2734524,H3Pd9Pb2_gen_803_relaxed__1,4.8,3.9191835884530852
CrystalLLM-no-sg,formula_Hf8In3_gen_7692_relaxed__1_relaxed.cif,-0.00041878596,-2.6246807439234154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf8In3_gen_7692_relaxed__1_relaxed.cif,0.19280472,Hf8In3_gen_7692_relaxed__1,3.7142857142857144,1.979486637221574
CrystalLLM-no-sg,formula_Hf4TlPbC2_gen_6285_relaxed__1_relaxed.cif,-0.00080830604,-0.6571383632567862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf4TlPbC2_gen_6285_relaxed__1_relaxed.cif,-0.49204925,Hf4TlPbC2_gen_6285_relaxed__1,4.25,3.307189138830738
CrystalLLM-no-sg,formula_ErAl(HPd2)3_gen_9575_relaxed__1_relaxed.cif,0.0004785657,-12.73214248669798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErAl(HPd2)3_gen_9575_relaxed__1_relaxed.cif,0.03439784,ErAl(HPd2)3_gen_9575_relaxed__1,3.176470588235294,5.425812968282449
CrystalLLM-no-sg,formula_Fe5Re_gen_8443_relaxed__1_relaxed.cif,-0.0013841316,-4.318621737754265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe5Re_gen_8443_relaxed__1_relaxed.cif,0.39645895,Fe5Re_gen_8443_relaxed__1,8.666666666666666,2.8674417556808756
CrystalLLM-no-sg,formula_Hf5Zr5Sn2_gen_9447_relaxed__1_relaxed.cif,0.00069366023,-2.523757154219449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf5Zr5Sn2_gen_9447_relaxed__1_relaxed.cif,0.0049340427,Hf5Zr5Sn2_gen_9447_relaxed__1,6.5,2.4664414311581235
CrystalLLM-no-sg,formula_Er4GaAg3_gen_1022_relaxed__1_relaxed.cif,-0.00021478534,-1.0558110684916384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4GaAg3_gen_1022_relaxed__1_relaxed.cif,-0.39172226,Er4GaAg3_gen_1022_relaxed__1,8.0,1.0
CrystalLLM-no-sg,formula_HfTi2BeN_gen_1714_relaxed__1_relaxed.cif,-0.0008695759,-3.481063739459211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTi2BeN_gen_1714_relaxed__1_relaxed.cif,-0.7611654,HfTi2BeN_gen_1714_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_ErSnHg2_gen_3772_relaxed__1_relaxed.cif,-0.0015798658,-0.42837412654122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSnHg2_gen_3772_relaxed__1_relaxed.cif,-0.25739467,ErSnHg2_gen_3772_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HoTm3ZrSc_gen_3428_relaxed__1_relaxed.cif,-0.00034042448,-3.8441699186646265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTm3ZrSc_gen_3428_relaxed__1_relaxed.cif,0.50383687,HoTm3ZrSc_gen_3428_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_InHg5Sb_gen_11125_relaxed__1_relaxed.cif,-0.00096366554,-0.6778905618038391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InHg5Sb_gen_11125_relaxed__1_relaxed.cif,-0.007701963,InHg5Sb_gen_11125_relaxed__1,4.0,0.7559289460184544
CrystalLLM-no-sg,formula_Ho13Pb2_gen_5567_relaxed__1_relaxed.cif,-0.0006169826,-2.0674699137906107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho13Pb2_gen_5567_relaxed__1_relaxed.cif,-0.05609989,Ho13Pb2_gen_5567_relaxed__1,5.6,0.4898979485566356
CrystalLLM-no-sg,formula_InHgPb2_gen_9404_relaxed__1_relaxed.cif,0.00017951056,-0.5819750320061798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InHgPb2_gen_9404_relaxed__1_relaxed.cif,0.010821462,InHgPb2_gen_9404_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Ga2Ir2Rh_gen_8729_relaxed__1_relaxed.cif,-0.0002405271,-1.284513260483767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2Ir2Rh_gen_8729_relaxed__1_relaxed.cif,-0.35957128,Ga2Ir2Rh_gen_8729_relaxed__1,5.4,1.3564659966250536
CrystalLLM-no-sg,formula_FeNiPdPt_gen_11186_relaxed__1_relaxed.cif,-0.0002261065,-3.981487012843221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeNiPdPt_gen_11186_relaxed__1_relaxed.cif,0.77181923,FeNiPdPt_gen_11186_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_HgPbBr2_gen_10942_relaxed__1_relaxed.cif,0.0028337725,-1.0128582928455947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPbBr2_gen_10942_relaxed__1_relaxed.cif,-0.8868202,HgPbBr2_gen_10942_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_HoIr3_gen_2716_relaxed__1_relaxed.cif,-0.00045531988,-1.4497666444928012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoIr3_gen_2716_relaxed__1_relaxed.cif,-0.6075163,HoIr3_gen_2716_relaxed__1,5.5,2.0615528128088303
CrystalLLM-no-sg,formula_Ho2Ga3Pd5_gen_5477_relaxed__1_relaxed.cif,-0.00041329116,-0.0410304506072961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Ga3Pd5_gen_5477_relaxed__1_relaxed.cif,-0.8017298,Ho2Ga3Pd5_gen_5477_relaxed__1,5.4,2.1999999999999997
CrystalLLM-no-sg,formula_HoNi2Sn7_gen_4362_relaxed__1_relaxed.cif,0.0001673922,-2.015559198819957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoNi2Sn7_gen_4362_relaxed__1_relaxed.cif,-0.07503418,HoNi2Sn7_gen_4362_relaxed__1,9.142857142857142,3.18157963590287
CrystalLLM-no-sg,formula_InFe4H5_gen_4680_relaxed__1_relaxed.cif,-0.0016978234,-0.0249632352079355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InFe4H5_gen_4680_relaxed__1_relaxed.cif,-0.04929635,InFe4H5_gen_4680_relaxed__1,3.090909090909091,0.9958591954639383
CrystalLLM-no-sg,formula_EuInTe2_gen_5632_relaxed__1_relaxed.cif,-0.0002977401,-1.208596814868258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuInTe2_gen_5632_relaxed__1_relaxed.cif,-1.153393,EuInTe2_gen_5632_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ho3Er2Zn3_gen_1618_relaxed__1_relaxed.cif,-0.0016408935,-0.7187362878274896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Er2Zn3_gen_1618_relaxed__1_relaxed.cif,-0.35506517,Ho3Er2Zn3_gen_1618_relaxed__1,7.333333333333333,4.422166387140534
CrystalLLM-no-sg,formula_Er4Te2AsS_gen_2486_relaxed__1_relaxed.cif,-0.0011794046,-1.9432733197237968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4Te2AsS_gen_2486_relaxed__1_relaxed.cif,-1.2606963,Er4Te2AsS_gen_2486_relaxed__1,3.625,3.07967124868873
CrystalLLM-no-sg,formula_ErCdPb_gen_7177_relaxed__1_relaxed.cif,-0.0014732927,-0.4730514553453035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCdPb_gen_7177_relaxed__1_relaxed.cif,-0.3072363,ErCdPb_gen_7177_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_In5Hg_gen_11794_relaxed__1_relaxed.cif,0.00012615696,-1.3179035664334868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In5Hg_gen_11794_relaxed__1_relaxed.cif,-0.014122501,In5Hg_gen_11794_relaxed__1,8.285714285714286,4.060762972443398
CrystalLLM-no-sg,formula_ErMnNi2_gen_10760_relaxed__1_relaxed.cif,-0.00094837695,-3.9116101851265657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMnNi2_gen_10760_relaxed__1_relaxed.cif,0.10572231,ErMnNi2_gen_10760_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_EuTmAgPb_gen_563_relaxed__1_relaxed.cif,-0.0005185455,-1.9082826429599755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuTmAgPb_gen_563_relaxed__1_relaxed.cif,-0.006349206,EuTmAgPb_gen_563_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HoFeReSi2_gen_3912_relaxed__1_relaxed.cif,-0.0004761368,-3.6540745673184576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoFeReSi2_gen_3912_relaxed__1_relaxed.cif,-0.56051874,HoFeReSi2_gen_3912_relaxed__1,5.714285714285714,1.979486637221574
CrystalLLM-no-sg,formula_GaHgSBr_gen_3289_relaxed__1_relaxed.cif,0.9982418,-4.605989721431252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaHgSBr_gen_3289_relaxed__1_relaxed.cif,-0.53244954,GaHgSBr_gen_3289_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_HfGaRuRh_gen_5988_relaxed__1_relaxed.cif,-0.0002965741,-3.620299517898248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfGaRuRh_gen_5988_relaxed__1_relaxed.cif,-0.546622,HfGaRuRh_gen_5988_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_GdScPt_gen_7485_relaxed__1_relaxed.cif,-0.0010022484,-1.7640330862480211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GdScPt_gen_7485_relaxed__1_relaxed.cif,-0.8841852,GdScPt_gen_7485_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Ho8Al2Pd_gen_9827_relaxed__1_relaxed.cif,-0.0006073788,-0.8258945790627661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho8Al2Pd_gen_9827_relaxed__1_relaxed.cif,-0.9242284,Ho8Al2Pd_gen_9827_relaxed__1,5.714285714285714,2.118913853455904
CrystalLLM-no-sg,formula_H4Pd11Au5_gen_1167_relaxed__1_relaxed.cif,-0.0006575212,-0.4207043328673642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H4Pd11Au5_gen_1167_relaxed__1_relaxed.cif,-0.0049263686,H4Pd11Au5_gen_1167_relaxed__1,5.333333333333333,4.0483192671637065
CrystalLLM-no-sg,formula_Hg5(PbAu2)2_gen_3833_relaxed__1_relaxed.cif,-0.0007682778,-0.4876037784059548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg5(PbAu2)2_gen_3833_relaxed__1_relaxed.cif,-0.00027054548,Hg5(PbAu2)2_gen_3833_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_GaB(AsO4)2_gen_11090_relaxed__1_relaxed.cif,0.9997475,-10.91295889274991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaB(AsO4)2_gen_11090_relaxed__1_relaxed.cif,-1.2652568,GaB(AsO4)2_gen_11090_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_In5B4Ir11_gen_8121_relaxed__1_relaxed.cif,0.00050558895,-2.9490322115356573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In5B4Ir11_gen_8121_relaxed__1_relaxed.cif,-0.06404429,In5B4Ir11_gen_8121_relaxed__1,3.5384615384615383,1.6462257353102077
CrystalLLM-no-sg,formula_Ga8Cu5_gen_9794_relaxed__1_relaxed.cif,-0.0010442026,-0.9522417032832118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga8Cu5_gen_9794_relaxed__1_relaxed.cif,-0.04669392,Ga8Cu5_gen_9794_relaxed__1,7.230769230769231,2.606319130168833
CrystalLLM-no-sg,formula_GaAs_gen_10379_relaxed__1_relaxed.cif,0.99809873,-1.3756925933126261e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaAs_gen_10379_relaxed__1_relaxed.cif,-0.25205624,GaAs_gen_10379_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_HgPd6Pt_gen_7825_relaxed__1_relaxed.cif,0.00029317662,-1.9040635273348383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPd6Pt_gen_7825_relaxed__1_relaxed.cif,0.044973508,HgPd6Pt_gen_7825_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_HfScSi2_gen_2211_relaxed__1_relaxed.cif,-0.0010933317,-4.252232220871579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfScSi2_gen_2211_relaxed__1_relaxed.cif,-0.2440057,HfScSi2_gen_2211_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_Er5Bi2_gen_10034_relaxed__1_relaxed.cif,-0.0017762221,-1.2231947456667012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5Bi2_gen_10034_relaxed__1_relaxed.cif,-0.48225823,Er5Bi2_gen_10034_relaxed__1,6.0,0.9258200997725514
CrystalLLM-no-sg,formula_InBi2Pb4Br3_gen_6182_relaxed__1_relaxed.cif,0.0012534484,-0.5717585275157154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InBi2Pb4Br3_gen_6182_relaxed__1_relaxed.cif,-0.5836139,InBi2Pb4Br3_gen_6182_relaxed__1,3.272727272727273,1.2128785512842122
CrystalLLM-no-sg,formula_GaCoPd_gen_7504_relaxed__1_relaxed.cif,-4.20101e-05,-4.215842539335724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaCoPd_gen_7504_relaxed__1_relaxed.cif,0.36816338,GaCoPd_gen_7504_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_EuLuZnHg_gen_9346_relaxed__1_relaxed.cif,0.00012167171,-1.7590830262421122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuLuZnHg_gen_9346_relaxed__1_relaxed.cif,-0.43375656,EuLuZnHg_gen_9346_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_H2Pd5S2_gen_8444_relaxed__1_relaxed.cif,-0.0012004897,-16.039263406282714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H2Pd5S2_gen_8444_relaxed__1_relaxed.cif,0.028303742,H2Pd5S2_gen_8444_relaxed__1,5.111111111111111,4.201704533597564
CrystalLLM-no-sg,formula_HoAlAu6_gen_8794_relaxed__1_relaxed.cif,-7.02925e-05,-0.8305724575107997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAlAu6_gen_8794_relaxed__1_relaxed.cif,-0.50675035,HoAlAu6_gen_8794_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HoTm2Te3_gen_3998_relaxed__1_relaxed.cif,0.00012234971,-1.2558187521342388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTm2Te3_gen_3998_relaxed__1_relaxed.cif,-1.3331102,HoTm2Te3_gen_3998_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HgAs2Pt_gen_3909_relaxed__1_relaxed.cif,-0.0005683005,-1.3527511337600555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgAs2Pt_gen_3909_relaxed__1_relaxed.cif,-0.1902028,HgAs2Pt_gen_3909_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_HfZrBe2_gen_4783_relaxed__1_relaxed.cif,-0.0018662512,-6.516559377902622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrBe2_gen_4783_relaxed__1_relaxed.cif,-0.13915595,HfZrBe2_gen_4783_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_GePd3Au_gen_9598_relaxed__1_relaxed.cif,0.00026569888,-0.8979595458078742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GePd3Au_gen_9598_relaxed__1_relaxed.cif,-0.31302813,GePd3Au_gen_9598_relaxed__1,7.6,1.3564659966250536
CrystalLLM-no-sg,formula_HoCo2_gen_11780_relaxed__1_relaxed.cif,-0.0022053942,-1.1882148469644425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCo2_gen_11780_relaxed__1_relaxed.cif,0.14384955,HoCo2_gen_11780_relaxed__1,4.666666666666667,2.3570226039551585
CrystalLLM-no-sg,formula_Hf13S7_gen_4938_relaxed__1_relaxed.cif,-0.0004793331,-1.4029768588294629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf13S7_gen_4938_relaxed__1_relaxed.cif,-1.6203748,Hf13S7_gen_4938_relaxed__1,3.0,0.8660254037844386
CrystalLLM-no-sg,formula_Eu2Ga4Cu3Hg_gen_9462_relaxed__1_relaxed.cif,-0.00082860515,-1.6667533525141862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2Ga4Cu3Hg_gen_9462_relaxed__1_relaxed.cif,-0.41843134,Eu2Ga4Cu3Hg_gen_9462_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-no-sg,formula_InCuAu2_gen_7258_relaxed__1_relaxed.cif,0.00029074028,-0.5611036989215703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCuAu2_gen_7258_relaxed__1_relaxed.cif,-0.06574119,InCuAu2_gen_7258_relaxed__1,9.5,1.5
CrystalLLM-no-sg,formula_InCuSiPt2_gen_445_relaxed__1_relaxed.cif,-0.00035468861,-0.7444952839656386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCuSiPt2_gen_445_relaxed__1_relaxed.cif,-0.4607681,InCuSiPt2_gen_445_relaxed__1,6.4,1.9595917942265426
CrystalLLM-no-sg,formula_HoAl2Cu_gen_4697_relaxed__1_relaxed.cif,0.000111587346,-0.9711650006294528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAl2Cu_gen_4697_relaxed__1_relaxed.cif,-0.3747983,HoAl2Cu_gen_4697_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Hf2Tl3InI12_gen_1176_relaxed__1_relaxed.cif,0.00058305636,-1.976074433130739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Tl3InI12_gen_1176_relaxed__1_relaxed.cif,-1.0175639,Hf2Tl3InI12_gen_1176_relaxed__1,2.125,1.165922381636102
CrystalLLM-no-sg,formula_GaGePt6_gen_7398_relaxed__1_relaxed.cif,-0.00014519691,-1.7763379447849164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaGePt6_gen_7398_relaxed__1_relaxed.cif,-0.351962,GaGePt6_gen_7398_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ga5IrPd2_gen_2472_relaxed__1_relaxed.cif,-6.929785e-05,-0.7728814332987909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga5IrPd2_gen_2472_relaxed__1_relaxed.cif,-0.48061752,Ga5IrPd2_gen_2472_relaxed__1,9.5,1.9364916731037085
CrystalLLM-no-sg,formula_H2S_gen_19_relaxed__1_relaxed.cif,0.999707,-9.53964218427437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H2S_gen_19_relaxed__1_relaxed.cif,-0.27197647,H2S_gen_19_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Ho2NiPt3_gen_1760_relaxed__1_relaxed.cif,-0.0010581911,-0.3039909511257379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2NiPt3_gen_1760_relaxed__1_relaxed.cif,-1.0210103,Ho2NiPt3_gen_1760_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_GeRh2_gen_8722_relaxed__1_relaxed.cif,-0.00041077659,-8.149106577801139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeRh2_gen_8722_relaxed__1_relaxed.cif,-0.40613866,GeRh2_gen_8722_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Ga2Sn2Hg3_gen_10891_relaxed__1_relaxed.cif,0.0002354309,-0.5649445856149362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2Sn2Hg3_gen_10891_relaxed__1_relaxed.cif,0.02723281,Ga2Sn2Hg3_gen_10891_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_Ir2Rh_gen_5775_relaxed__1_relaxed.cif,-0.0008547902,-7.286645312545025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ir2Rh_gen_5775_relaxed__1_relaxed.cif,-0.041452393,Ir2Rh_gen_5775_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Hf3AgC_gen_8870_relaxed__1_relaxed.cif,0.00078730285,-1.1755728960229717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3AgC_gen_8870_relaxed__1_relaxed.cif,-0.40475804,Hf3AgC_gen_8870_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_HgCl2_gen_3191_relaxed__1_relaxed.cif,1.002573,-0.3144855073244327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgCl2_gen_3191_relaxed__1_relaxed.cif,-0.92774177,HgCl2_gen_3191_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Er5(CoRh)2_gen_8897_relaxed__1_relaxed.cif,-0.0010792091,-0.2021931690469933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5(CoRh)2_gen_8897_relaxed__1_relaxed.cif,-0.5503316,Er5(CoRh)2_gen_8897_relaxed__1,4.222222222222222,2.042752923427804
CrystalLLM-no-sg,formula_Ga2Ag7Sn2_gen_3017_relaxed__1_relaxed.cif,0.0002465099,-0.6132750399855756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga2Ag7Sn2_gen_3017_relaxed__1_relaxed.cif,-0.0008690059,Ga2Ag7Sn2_gen_3017_relaxed__1,6.909090909090909,1.504813214295168
CrystalLLM-no-sg,formula_In3Se4_gen_4008_relaxed__1_relaxed.cif,0.0003341362,-1.4547643366811407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3Se4_gen_4008_relaxed__1_relaxed.cif,-0.4524036,In3Se4_gen_4008_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_HfIn2(CuSe2)2_gen_419_relaxed__1_relaxed.cif,0.99987197,-1.85632440002386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfIn2(CuSe2)2_gen_419_relaxed__1_relaxed.cif,-0.383075,HfIn2(CuSe2)2_gen_419_relaxed__1,4.0,3.1622776601683795
CrystalLLM-no-sg,formula_Ho2NbSi3Ir4_gen_10728_relaxed__1_relaxed.cif,0.0008581951,-0.0505151333958311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2NbSi3Ir4_gen_10728_relaxed__1_relaxed.cif,-0.97806406,Ho2NbSi3Ir4_gen_10728_relaxed__1,5.0,2.9154759474226504
CrystalLLM-no-sg,formula_Hf6Zr3Nb2_gen_7194_relaxed__1_relaxed.cif,0.0022010803,-0.528770256191111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf6Zr3Nb2_gen_7194_relaxed__1_relaxed.cif,0.13593942,Hf6Zr3Nb2_gen_7194_relaxed__1,4.769230769230769,4.440267596819019
CrystalLLM-no-sg,formula_In5Ga_gen_9481_relaxed__1_relaxed.cif,-0.0011335611,-2.153378509683664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In5Ga_gen_9481_relaxed__1_relaxed.cif,0.015801966,In5Ga_gen_9481_relaxed__1,6.0,2.598076211353316
CrystalLLM-no-sg,formula_In(GaAu3)2_gen_11369_relaxed__1_relaxed.cif,0.00019597635,-0.6090232524943515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In(GaAu3)2_gen_11369_relaxed__1_relaxed.cif,-0.06863618,In(GaAu3)2_gen_11369_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ho5(InSn)2_gen_6687_relaxed__1_relaxed.cif,0.0010620318,-1.9179703717887024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5(InSn)2_gen_6687_relaxed__1_relaxed.cif,-0.4202739,Ho5(InSn)2_gen_6687_relaxed__1,4.8,1.1661903789690602
CrystalLLM-no-sg,formula_Hf2CoPt_gen_1870_relaxed__1_relaxed.cif,-0.0003662035,-0.0157978673342103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2CoPt_gen_1870_relaxed__1_relaxed.cif,-0.7970474,Hf2CoPt_gen_1870_relaxed__1,8.5,0.8660254037844386
CrystalLLM-no-sg,formula_HRhSe2_gen_3248_relaxed__1_relaxed.cif,0.003912039,-27.347083420565017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HRhSe2_gen_3248_relaxed__1_relaxed.cif,-0.51469934,HRhSe2_gen_3248_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Ho2PdAu5_gen_113_relaxed__1_relaxed.cif,0.00038354844,-2.0554573453281133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2PdAu5_gen_113_relaxed__1_relaxed.cif,-0.3960126,Ho2PdAu5_gen_113_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_ErAu_gen_4429_relaxed__1_relaxed.cif,1.7300248e-05,-1.8319311749315648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErAu_gen_4429_relaxed__1_relaxed.cif,-0.5427535,ErAu_gen_4429_relaxed__1,3.4,1.1135528725660044
CrystalLLM-no-sg,formula_Ho4SiAsS2_gen_9358_relaxed__1_relaxed.cif,-0.0008930303,-0.2197478551038516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4SiAsS2_gen_9358_relaxed__1_relaxed.cif,-1.3859919,Ho4SiAsS2_gen_9358_relaxed__1,3.4,2.33238075793812
CrystalLLM-no-sg,formula_H3Se2O_gen_2630_relaxed__1_relaxed.cif,1.0002373,-2.1053423223806425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H3Se2O_gen_2630_relaxed__1_relaxed.cif,0.6662837,H3Se2O_gen_2630_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_EuBi2Au_gen_8478_relaxed__1_relaxed.cif,-0.00058972463,-2.0756400730896343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuBi2Au_gen_8478_relaxed__1_relaxed.cif,-0.64486104,EuBi2Au_gen_8478_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Fe4Ni5_gen_37_relaxed__1_relaxed.cif,0.00014295802,-3.9016276081857497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe4Ni5_gen_37_relaxed__1_relaxed.cif,0.44907388,Fe4Ni5_gen_37_relaxed__1,9.11111111111111,2.5579698740491863
CrystalLLM-no-sg,formula_ErHPd3_gen_1615_relaxed__1_relaxed.cif,-0.0006075911,-1.2111746590408282e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErHPd3_gen_1615_relaxed__1_relaxed.cif,-0.73463416,ErHPd3_gen_1615_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Er8Ni2Os_gen_3889_relaxed__1_relaxed.cif,-0.0008286908,-2.570208126975764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er8Ni2Os_gen_3889_relaxed__1_relaxed.cif,0.37251827,Er8Ni2Os_gen_3889_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_HfCuPdPt_gen_10859_relaxed__1_relaxed.cif,-0.0009397492,-2.991109998258963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfCuPdPt_gen_10859_relaxed__1_relaxed.cif,0.46197984,HfCuPdPt_gen_10859_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Ho5Sb_gen_7091_relaxed__1_relaxed.cif,-0.0013808981,-0.5324005168675653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5Sb_gen_7091_relaxed__1_relaxed.cif,-0.40004975,Ho5Sb_gen_7091_relaxed__1,4.666666666666667,2.748737083745107
CrystalLLM-no-sg,formula_Ho2MnSi4Ni3_gen_885_relaxed__1_relaxed.cif,-0.00058980286,-0.0506681433550803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2MnSi4Ni3_gen_885_relaxed__1_relaxed.cif,-0.795315,Ho2MnSi4Ni3_gen_885_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_HoTmCoCu_gen_5155_relaxed__1_relaxed.cif,-0.0019117296,-2.963313741364256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTmCoCu_gen_5155_relaxed__1_relaxed.cif,-0.01612173,HoTmCoCu_gen_5155_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_InHg2_gen_11081_relaxed__1_relaxed.cif,-0.0024171472,-7.461381635818935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InHg2_gen_11081_relaxed__1_relaxed.cif,0.0064921677,InHg2_gen_11081_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_FeMoIr2_gen_11433_relaxed__1_relaxed.cif,-0.0012305453,-4.406877360976128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeMoIr2_gen_11433_relaxed__1_relaxed.cif,-0.01963909,FeMoIr2_gen_11433_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Er4In5Hg2_gen_8899_relaxed__1_relaxed.cif,-0.00018122047,-1.679733995152446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4In5Hg2_gen_8899_relaxed__1_relaxed.cif,-0.34539258,Er4In5Hg2_gen_8899_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_Ho6In2Au_gen_5138_relaxed__1_relaxed.cif,0.00023057684,-1.0194956958698949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho6In2Au_gen_5138_relaxed__1_relaxed.cif,-0.45509022,Ho6In2Au_gen_5138_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_HoTmTl_gen_5569_relaxed__1_relaxed.cif,-0.00044454262,-3.1087915676123976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTmTl_gen_5569_relaxed__1_relaxed.cif,-0.26524848,HoTmTl_gen_5569_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_HoTmPdRu_gen_11997_relaxed__1_relaxed.cif,1.7978251e-05,-1.92469180595565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTmPdRu_gen_11997_relaxed__1_relaxed.cif,-0.34689325,HoTmPdRu_gen_11997_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Hf2NbPd_gen_8232_relaxed__1_relaxed.cif,0.00036788732,-6.073505286292692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2NbPd_gen_8232_relaxed__1_relaxed.cif,-0.4133812,Hf2NbPd_gen_8232_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ho2Ga3Ru2_gen_9259_relaxed__1_relaxed.cif,-0.0017766654,-1.516007342140239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Ga3Ru2_gen_9259_relaxed__1_relaxed.cif,-0.5779585,Ho2Ga3Ru2_gen_9259_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_HfCuRh_gen_871_relaxed__1_relaxed.cif,-0.00093602017,-1.3527768158047917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfCuRh_gen_871_relaxed__1_relaxed.cif,-0.5770161,HfCuRh_gen_871_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_ErInGa_gen_6550_relaxed__1_relaxed.cif,-0.00035000965,-0.4143788396831588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErInGa_gen_6550_relaxed__1_relaxed.cif,-0.51996106,ErInGa_gen_6550_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_H6Pd11Pt3_gen_8045_relaxed__1_relaxed.cif,-0.0008149892,-0.2673585263026859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H6Pd11Pt3_gen_8045_relaxed__1_relaxed.cif,-0.19378218,H6Pd11Pt3_gen_8045_relaxed__1,4.8,3.6
CrystalLLM-no-sg,formula_Ge8AsP3_gen_8385_relaxed__1_relaxed.cif,-5.2914023e-05,-1.8051649546458048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ge8AsP3_gen_8385_relaxed__1_relaxed.cif,0.026783258,Ge8AsP3_gen_8385_relaxed__1,2.9,1.044030650891055
CrystalLLM-no-sg,formula_GeOsRhW_gen_5515_relaxed__1_relaxed.cif,0.00040445104,-0.7900942214745977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeOsRhW_gen_5515_relaxed__1_relaxed.cif,0.11622396,GeOsRhW_gen_5515_relaxed__1,4.25,2.0463381929681126
CrystalLLM-no-sg,formula_Ga_gen_1849_relaxed__1_relaxed.cif,-0.0011756495,-1.0499111013172025e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga_gen_1849_relaxed__1_relaxed.cif,0.10824174,Ga_gen_1849_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Hg5Au11_gen_3296_relaxed__1_relaxed.cif,8.85129e-05,3.56382483799984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg5Au11_gen_3296_relaxed__1_relaxed.cif,0.013935223,Hg5Au11_gen_3296_relaxed__1,8.0,2.449489742783178
CrystalLLM-no-sg,formula_HoCoAs2_gen_4969_relaxed__1_relaxed.cif,-0.0011608675,4.787280794207072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoCoAs2_gen_4969_relaxed__1_relaxed.cif,-0.89489305,HoCoAs2_gen_4969_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Ho3Tm3In2_gen_1947_relaxed__1_relaxed.cif,0.00042602792,-2.257435223980712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Tm3In2_gen_1947_relaxed__1_relaxed.cif,-0.10133045,Ho3Tm3In2_gen_1947_relaxed__1,5.0,2.5495097567963922
CrystalLLM-no-sg,formula_Hg3H5(Pd3Pt)3_gen_8269_relaxed__1_relaxed.cif,-0.0023087412,-22.757000555941985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg3H5(Pd3Pt)3_gen_8269_relaxed__1_relaxed.cif,0.28750762,Hg3H5(Pd3Pt)3_gen_8269_relaxed__1,2.8333333333333335,3.287180487219336
CrystalLLM-no-sg,formula_Fe5Co_gen_2098_relaxed__1_relaxed.cif,-0.0014380924,-5.354356664443743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe5Co_gen_2098_relaxed__1_relaxed.cif,1.5305157,Fe5Co_gen_2098_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_EuB2TeO7_gen_101_relaxed__1_relaxed.cif,0.0002540797,-5.284788213560085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuB2TeO7_gen_101_relaxed__1_relaxed.cif,-1.6808294,EuB2TeO7_gen_101_relaxed__1,2.769230769230769,2.9911110915728587
CrystalLLM-no-sg,formula_GaFeNi_gen_3594_relaxed__1_relaxed.cif,-0.0002207607,-4.333394398822618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaFeNi_gen_3594_relaxed__1_relaxed.cif,1.0659722,GaFeNi_gen_3594_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Er4AlZnAg2_gen_2124_relaxed__1_relaxed.cif,-0.00013562292,-1.799836696193212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4AlZnAg2_gen_2124_relaxed__1_relaxed.cif,-0.3299225,Er4AlZnAg2_gen_2124_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Hf2TaFe_gen_6136_relaxed__1_relaxed.cif,5.320087e-05,-1.3991398236826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2TaFe_gen_6136_relaxed__1_relaxed.cif,-0.15491627,Hf2TaFe_gen_6136_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_HoMgScRh_gen_5603_relaxed__1_relaxed.cif,-0.0011348203,-3.785418232594637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoMgScRh_gen_5603_relaxed__1_relaxed.cif,-0.0049115866,HoMgScRh_gen_5603_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_GaRePbO6_gen_7444_relaxed__1_relaxed.cif,1.000413,-0.5379453885833607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaRePbO6_gen_7444_relaxed__1_relaxed.cif,-1.7881088,GaRePbO6_gen_7444_relaxed__1,1.375,0.9921567416492215
CrystalLLM-no-sg,formula_ErTlRh_gen_676_relaxed__1_relaxed.cif,-0.0011246614,-0.9975314807304064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTlRh_gen_676_relaxed__1_relaxed.cif,-0.51240194,ErTlRh_gen_676_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ho6Ge2C_gen_603_relaxed__1_relaxed.cif,-0.0007904954,-1.663846765924134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho6Ge2C_gen_603_relaxed__1_relaxed.cif,-0.57574624,Ho6Ge2C_gen_603_relaxed__1,3.3333333333333335,2.4037008503093262
CrystalLLM-no-sg,formula_Fe2RuI8_gen_835_relaxed__1_relaxed.cif,-0.0012177005,-4.248619561847844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe2RuI8_gen_835_relaxed__1_relaxed.cif,-0.25667298,Fe2RuI8_gen_835_relaxed__1,1.7,0.7810249675906655
CrystalLLM-no-sg,formula_Ho2NiPt_gen_549_relaxed__1_relaxed.cif,-0.0011851713,-1.0613574304748743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2NiPt_gen_549_relaxed__1_relaxed.cif,-0.87392914,Ho2NiPt_gen_549_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Eu2O2F3_gen_6088_relaxed__1_relaxed.cif,0.00029582903,-5.771054494390597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2O2F3_gen_6088_relaxed__1_relaxed.cif,-3.193527,Eu2O2F3_gen_6088_relaxed__1,4.285714285714286,3.4106675389466634
CrystalLLM-no-sg,formula_Ho(Er2In)2_gen_4039_relaxed__1_relaxed.cif,8.1792474e-05,-2.0405356529802194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(Er2In)2_gen_4039_relaxed__1_relaxed.cif,0.106782466,Ho(Er2In)2_gen_4039_relaxed__1,5.555555555555555,2.4993826398226653
CrystalLLM-no-sg,formula_Ho4TlCd3_gen_3403_relaxed__1_relaxed.cif,-0.0011116639,-2.700015169534398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4TlCd3_gen_3403_relaxed__1_relaxed.cif,1.2641349,Ho4TlCd3_gen_3403_relaxed__1,6.857142857142857,6.998542122237651
CrystalLLM-no-sg,formula_Ho2ZnPt_gen_7254_relaxed__1_relaxed.cif,-0.00088264793,-1.0332934719124598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2ZnPt_gen_7254_relaxed__1_relaxed.cif,-1.0647264,Ho2ZnPt_gen_7254_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_HoAlRh2_gen_2425_relaxed__1_relaxed.cif,0.0004105009,-5.663237881043775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAlRh2_gen_2425_relaxed__1_relaxed.cif,-0.8705307,HoAlRh2_gen_2425_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Ho(TlSb)2_gen_7417_relaxed__1_relaxed.cif,-0.00071309134,-5.378523311764748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(TlSb)2_gen_7417_relaxed__1_relaxed.cif,-0.35208642,Ho(TlSb)2_gen_7417_relaxed__1,6.8,3.6551333764994136
CrystalLLM-no-sg,formula_H3Se2I5_gen_9998_relaxed__1_relaxed.cif,1.0067159,-9.501935625069468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H3Se2I5_gen_9998_relaxed__1_relaxed.cif,-0.13711718,H3Se2I5_gen_9998_relaxed__1,3.2,2.1354156504062622
CrystalLLM-no-sg,formula_Hf2NbRe3_gen_4892_relaxed__1_relaxed.cif,-0.00022821873,-3.654083031227559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2NbRe3_gen_4892_relaxed__1_relaxed.cif,-0.27065682,Hf2NbRe3_gen_4892_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_InFeSnF6_gen_10675_relaxed__1_relaxed.cif,0.12819298,-6.107583959286068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InFeSnF6_gen_10675_relaxed__1_relaxed.cif,-2.0862167,InFeSnF6_gen_10675_relaxed__1,2.1818181818181817,1.192261549873091
CrystalLLM-no-sg,formula_FeNiPt2_gen_8386_relaxed__1_relaxed.cif,-0.00029607862,-3.4610186195787526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeNiPt2_gen_8386_relaxed__1_relaxed.cif,-0.18967803,FeNiPt2_gen_8386_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ErAsPd_gen_1337_relaxed__1_relaxed.cif,0.00017305836,-1.682802686518268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErAsPd_gen_1337_relaxed__1_relaxed.cif,-1.1377424,ErAsPd_gen_1337_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Er4MgZn2Ag_gen_11022_relaxed__1_relaxed.cif,-0.00027748197,-2.1852942839079543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4MgZn2Ag_gen_11022_relaxed__1_relaxed.cif,-0.23155615,Er4MgZn2Ag_gen_11022_relaxed__1,3.7142857142857144,2.864276807966203
CrystalLLM-no-sg,formula_In(SnGe)2_gen_748_relaxed__1_relaxed.cif,0.0009210892,-0.7550765804741013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In(SnGe)2_gen_748_relaxed__1_relaxed.cif,0.09757838,In(SnGe)2_gen_748_relaxed__1,5.6,6.343500610861482
CrystalLLM-no-sg,formula_ErS4_gen_7795_relaxed__1_relaxed.cif,1.0009348,-12.990358234543804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErS4_gen_7795_relaxed__1_relaxed.cif,-0.936898,ErS4_gen_7795_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_HoSe2_gen_2701_relaxed__1_relaxed.cif,-0.003792949,-0.6516019890088187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoSe2_gen_2701_relaxed__1_relaxed.cif,-1.594775,HoSe2_gen_2701_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Ho6Te3PSe2_gen_7348_relaxed__1_relaxed.cif,-0.0026195608,-2.2666501781139634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho6Te3PSe2_gen_7348_relaxed__1_relaxed.cif,-0.70613694,Ho6Te3PSe2_gen_7348_relaxed__1,3.0,1.8257418583505538
CrystalLLM-no-sg,formula_InGa2_gen_1709_relaxed__1_relaxed.cif,-0.0011221245,-1.0654979032452432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InGa2_gen_1709_relaxed__1_relaxed.cif,-0.013171613,InGa2_gen_1709_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_EuHg2As_gen_425_relaxed__1_relaxed.cif,0.00019085407,-1.2350088853443209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuHg2As_gen_425_relaxed__1_relaxed.cif,-0.45694798,EuHg2As_gen_425_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_EuSiNi_gen_10761_relaxed__1_relaxed.cif,0.00045094267,-5.517204891965237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuSiNi_gen_10761_relaxed__1_relaxed.cif,-0.597088,EuSiNi_gen_10761_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Ho(Er2Ge)2_gen_5427_relaxed__1_relaxed.cif,-4.638359e-05,-1.0284552926424533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(Er2Ge)2_gen_5427_relaxed__1_relaxed.cif,-0.71605074,Ho(Er2Ge)2_gen_5427_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_In2Ge5Ir3_gen_9716_relaxed__1_relaxed.cif,0.00048424676,-1.991287717091469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Ge5Ir3_gen_9716_relaxed__1_relaxed.cif,-0.07062441,In2Ge5Ir3_gen_9716_relaxed__1,7.0,3.559026084010437
CrystalLLM-no-sg,formula_HfIn_gen_1723_relaxed__1_relaxed.cif,-0.00023659319,-1.1795686266068068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfIn_gen_1723_relaxed__1_relaxed.cif,0.79902494,HfIn_gen_1723_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ho3TlCd2_gen_6613_relaxed__1_relaxed.cif,-0.00043720752,-1.2345724402186256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3TlCd2_gen_6613_relaxed__1_relaxed.cif,-0.2666968,Ho3TlCd2_gen_6613_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-no-sg,formula_Ho2Rh_gen_4694_relaxed__1_relaxed.cif,-0.0010353029,-4.969789004394816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Rh_gen_4694_relaxed__1_relaxed.cif,-0.68440557,Ho2Rh_gen_4694_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_Ho4Ga5Au3_gen_1389_relaxed__1_relaxed.cif,-0.0006678365,-1.2198410331498035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4Ga5Au3_gen_1389_relaxed__1_relaxed.cif,-0.7365774,Ho4Ga5Au3_gen_1389_relaxed__1,6.083333333333333,2.43099202430247
CrystalLLM-no-sg,formula_Ho4BeZnIr4_gen_1589_relaxed__1_relaxed.cif,4.5113266e-06,-6.245552423914829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4BeZnIr4_gen_1589_relaxed__1_relaxed.cif,-0.48093456,Ho4BeZnIr4_gen_1589_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_ErTmCo_gen_5554_relaxed__1_relaxed.cif,-0.0013381131,-1.163842745407497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTmCo_gen_5554_relaxed__1_relaxed.cif,-0.24043143,ErTmCo_gen_5554_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_HfTiO4_gen_4574_relaxed__1_relaxed.cif,0.9987798,-1.0908808207576774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTiO4_gen_4574_relaxed__1_relaxed.cif,-3.709649,HfTiO4_gen_4574_relaxed__1,3.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_HBr_gen_3620_relaxed__1_relaxed.cif,0.99906325,-40.732440798651936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HBr_gen_3620_relaxed__1_relaxed.cif,0.3937464,HBr_gen_3620_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_HfAl2Ga_gen_7354_relaxed__1_relaxed.cif,-0.00020723045,-1.8526966523388568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfAl2Ga_gen_7354_relaxed__1_relaxed.cif,-0.42012054,HfAl2Ga_gen_7354_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_FeRh(PbO4)2_gen_10950_relaxed__1_relaxed.cif,0.988942,-0.3429147443782567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeRh(PbO4)2_gen_10950_relaxed__1_relaxed.cif,-1.0432364,FeRh(PbO4)2_gen_10950_relaxed__1,2.5,1.5545631755148024
CrystalLLM-no-sg,formula_InSb3Cl16_gen_10690_relaxed__1_relaxed.cif,0.9994379,-0.2214788512836325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InSb3Cl16_gen_10690_relaxed__1_relaxed.cif,-1.3015518,InSb3Cl16_gen_10690_relaxed__1,1.411764705882353,0.8442764761416073
CrystalLLM-no-sg,formula_Eu2HgPb_gen_629_relaxed__1_relaxed.cif,-0.001601696,-0.6269465879760393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2HgPb_gen_629_relaxed__1_relaxed.cif,-0.53104085,Eu2HgPb_gen_629_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HfTaMn3Si_gen_2684_relaxed__1_relaxed.cif,-0.0006414093,-1.254596186601961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfTaMn3Si_gen_2684_relaxed__1_relaxed.cif,-0.52768743,HfTaMn3Si_gen_2684_relaxed__1,3.857142857142857,1.7261494247992246
CrystalLLM-no-sg,formula_HoAlGa2_gen_10302_relaxed__1_relaxed.cif,-0.0010683276,-2.6512921086180324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAlGa2_gen_10302_relaxed__1_relaxed.cif,-0.50195765,HoAlGa2_gen_10302_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ErH2_gen_2338_relaxed__1_relaxed.cif,-0.0014872774,1.9492397507585402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErH2_gen_2338_relaxed__1_relaxed.cif,-0.77277505,ErH2_gen_2338_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_HfZrMoRu_gen_8701_relaxed__1_relaxed.cif,-0.00015315041,-2.226650966650884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrMoRu_gen_8701_relaxed__1_relaxed.cif,-0.1277356,HfZrMoRu_gen_8701_relaxed__1,5.75,2.384848003542364
CrystalLLM-no-sg,formula_FeNiHRh2_gen_9324_relaxed__1_relaxed.cif,-6.816909e-05,-16.682033455609584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeNiHRh2_gen_9324_relaxed__1_relaxed.cif,0.033838615,FeNiHRh2_gen_9324_relaxed__1,4.0,1.6733200530681511
CrystalLLM-no-sg,formula_HoFeP2Os_gen_10461_relaxed__1_relaxed.cif,0.0018827952,-4.536391725402563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoFeP2Os_gen_10461_relaxed__1_relaxed.cif,-0.63221717,HoFeP2Os_gen_10461_relaxed__1,4.571428571428571,4.16986271980755
CrystalLLM-no-sg,formula_HgBi2_gen_8351_relaxed__1_relaxed.cif,-0.0013297051,-1.0520132369164996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgBi2_gen_8351_relaxed__1_relaxed.cif,0.0027213842,HgBi2_gen_8351_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_In2Hg3Bi6Pb_gen_9684_relaxed__1_relaxed.cif,-0.0020362213,-0.2537568233522812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Hg3Bi6Pb_gen_9684_relaxed__1_relaxed.cif,-0.0029380918,In2Hg3Bi6Pb_gen_9684_relaxed__1,4.428571428571429,0.9035079029052513
CrystalLLM-no-sg,formula_GaPtRh_gen_11130_relaxed__1_relaxed.cif,-0.0002758652,-1.42508622389532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaPtRh_gen_11130_relaxed__1_relaxed.cif,-0.48054934,GaPtRh_gen_11130_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_In(Ga2Cu7)2_gen_7167_relaxed__1_relaxed.cif,-0.00016025081,-2.090119676901164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In(Ga2Cu7)2_gen_7167_relaxed__1_relaxed.cif,-0.028899685,In(Ga2Cu7)2_gen_7167_relaxed__1,10.470588235294118,2.303900709125428
CrystalLLM-no-sg,formula_Ho5Zr3Sc4_gen_11494_relaxed__1_relaxed.cif,-0.00039471686,-3.77945880892536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho5Zr3Sc4_gen_11494_relaxed__1_relaxed.cif,0.55599964,Ho5Zr3Sc4_gen_11494_relaxed__1,8.666666666666666,3.7416573867739413
CrystalLLM-no-sg,formula_HoPSe_gen_2687_relaxed__1_relaxed.cif,1.0008354,3.39688612226913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoPSe_gen_2687_relaxed__1_relaxed.cif,-1.5252249,HoPSe_gen_2687_relaxed__1,5.333333333333333,2.8674417556808756
CrystalLLM-no-sg,formula_Hf2TiCo_gen_5570_relaxed__1_relaxed.cif,-0.00047822297,-0.6008351150998813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2TiCo_gen_5570_relaxed__1_relaxed.cif,-0.2430602,Hf2TiCo_gen_5570_relaxed__1,4.0,3.5355339059327378
CrystalLLM-no-sg,formula_Ho3Cu5Au2_gen_8446_relaxed__1_relaxed.cif,-0.00072860345,-0.7555841468815802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Cu5Au2_gen_8446_relaxed__1_relaxed.cif,-0.5692569,Ho3Cu5Au2_gen_8446_relaxed__1,6.75,2.165063509461097
CrystalLLM-no-sg,formula_Er4BiS3_gen_10278_relaxed__1_relaxed.cif,0.0050939955,-0.3715164372068046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er4BiS3_gen_10278_relaxed__1_relaxed.cif,-2.0463374,Er4BiS3_gen_10278_relaxed__1,4.666666666666667,1.5634719199411433
CrystalLLM-no-sg,formula_GeF2_gen_8197_relaxed__1_relaxed.cif,0.9967853,-4.436889127585063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeF2_gen_8197_relaxed__1_relaxed.cif,-2.2184832,GeF2_gen_8197_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_EuSeBrO2_gen_693_relaxed__1_relaxed.cif,-0.0035934113,-12.038610291473413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuSeBrO2_gen_693_relaxed__1_relaxed.cif,-1.8061346,EuSeBrO2_gen_693_relaxed__1,2.6,0.8
CrystalLLM-no-sg,formula_HoEr4Sc_gen_7335_relaxed__1_relaxed.cif,-0.0011736117,-2.4427839183326143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoEr4Sc_gen_7335_relaxed__1_relaxed.cif,1.7649566,HoEr4Sc_gen_7335_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Hg5Sb2_gen_877_relaxed__1_relaxed.cif,-8.2463026e-05,-0.3590582467598813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg5Sb2_gen_877_relaxed__1_relaxed.cif,-0.015249088,Hg5Sb2_gen_877_relaxed__1,5.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Ho4SiSeS2_gen_761_relaxed__1_relaxed.cif,0.99874735,-0.8088869818341671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4SiSeS2_gen_761_relaxed__1_relaxed.cif,-1.7192916,Ho4SiSeS2_gen_761_relaxed__1,3.2,1.9390719429665317
CrystalLLM-no-sg,formula_In5(Hg2Bi)2_gen_3255_relaxed__1_relaxed.cif,-0.0022684373,-1.2456092934242813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In5(Hg2Bi)2_gen_3255_relaxed__1_relaxed.cif,0.0052307546,In5(Hg2Bi)2_gen_3255_relaxed__1,5.538461538461538,3.1529079279875685
CrystalLLM-no-sg,formula_Ho3GaN_gen_4132_relaxed__1_relaxed.cif,-0.0015465766,-1.6553737589779197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3GaN_gen_4132_relaxed__1_relaxed.cif,-1.0791873,Ho3GaN_gen_4132_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_EuLuSe3_gen_11638_relaxed__1_relaxed.cif,-0.0012847446,-1.5897390656356432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuLuSe3_gen_11638_relaxed__1_relaxed.cif,-1.1798333,EuLuSe3_gen_11638_relaxed__1,4.4,1.019803902718557
CrystalLLM-no-sg,formula_ErMgScAlC_gen_3228_relaxed__1_relaxed.cif,4.0732324e-05,-14.778397026207092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErMgScAlC_gen_3228_relaxed__1_relaxed.cif,1.4404942,ErMgScAlC_gen_3228_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_FeIrOs_gen_1713_relaxed__1_relaxed.cif,-6.4224005e-06,-4.395014479362454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeIrOs_gen_1713_relaxed__1_relaxed.cif,1.5687082,FeIrOs_gen_1713_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_ErSnPt_gen_4162_relaxed__1_relaxed.cif,-4.1127205e-06,-2.7667478264213217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErSnPt_gen_4162_relaxed__1_relaxed.cif,-0.64513475,ErSnPt_gen_4162_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_ErAs2_gen_2682_relaxed__1_relaxed.cif,-0.0019449145,-0.8215593878456544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErAs2_gen_2682_relaxed__1_relaxed.cif,-0.92262495,ErAs2_gen_2682_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_In2Bi2S5_gen_2242_relaxed__1_relaxed.cif,0.9993658,-2.030723237488496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Bi2S5_gen_2242_relaxed__1_relaxed.cif,-0.78174865,In2Bi2S5_gen_2242_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Eu2Ga3Ge4_gen_2849_relaxed__1_relaxed.cif,0.0011911467,-0.0400553476208011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2Ga3Ge4_gen_2849_relaxed__1_relaxed.cif,-0.40854788,Eu2Ga3Ge4_gen_2849_relaxed__1,6.222222222222222,4.2105100714436485
CrystalLLM-no-sg,formula_ErScGa6_gen_4097_relaxed__1_relaxed.cif,-0.0014739521,-8.02187869505683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErScGa6_gen_4097_relaxed__1_relaxed.cif,-0.4966228,ErScGa6_gen_4097_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HoScNi_gen_10063_relaxed__1_relaxed.cif,-0.0009006709,-1.1000614424519153e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoScNi_gen_10063_relaxed__1_relaxed.cif,-0.35013297,HoScNi_gen_10063_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_FeCo2Si_gen_10768_relaxed__1_relaxed.cif,0.00039712712,2.5650867231628663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeCo2Si_gen_10768_relaxed__1_relaxed.cif,-0.3310564,FeCo2Si_gen_10768_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ErGaAg2_gen_11675_relaxed__1_relaxed.cif,-0.00021472946,-1.4841337539984765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErGaAg2_gen_11675_relaxed__1_relaxed.cif,-0.33832628,ErGaAg2_gen_11675_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_HfScAs2_gen_954_relaxed__1_relaxed.cif,-0.0016556904,-6.993632309408779e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfScAs2_gen_954_relaxed__1_relaxed.cif,-0.9691361,HfScAs2_gen_954_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Ho(HPt)2_gen_1052_relaxed__1_relaxed.cif,-0.0008317493,-18.17816597781316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho(HPt)2_gen_1052_relaxed__1_relaxed.cif,-0.75030744,Ho(HPt)2_gen_1052_relaxed__1,3.6,0.8
CrystalLLM-no-sg,formula_Gd2PbAu_gen_3183_relaxed__1_relaxed.cif,-0.00058289245,-3.4162372245130625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Gd2PbAu_gen_3183_relaxed__1_relaxed.cif,-0.75861025,Gd2PbAu_gen_3183_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Er6BiTe4_gen_3742_relaxed__1_relaxed.cif,-0.0010060668,-2.110945357121496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er6BiTe4_gen_3742_relaxed__1_relaxed.cif,-1.2247282,Er6BiTe4_gen_3742_relaxed__1,3.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_Hf2TlZn_gen_2381_relaxed__1_relaxed.cif,-0.0014094934,-3.87449365667567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2TlZn_gen_2381_relaxed__1_relaxed.cif,-0.08661571,Hf2TlZn_gen_2381_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_In3Ga2Pd2Pt3_gen_7605_relaxed__1_relaxed.cif,-0.0014734603,-2.60953530836164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3Ga2Pd2Pt3_gen_7605_relaxed__1_relaxed.cif,0.13241357,In3Ga2Pd2Pt3_gen_7605_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_In2HgPb_gen_1472_relaxed__1_relaxed.cif,0.00015800074,-0.156033897241662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2HgPb_gen_1472_relaxed__1_relaxed.cif,-0.0031038672,In2HgPb_gen_1472_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_FeCu2F8_gen_1594_relaxed__1_relaxed.cif,0.0013343804,-1.1998180198158417e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeCu2F8_gen_1594_relaxed__1_relaxed.cif,-2.1165888,FeCu2F8_gen_1594_relaxed__1,2.909090909090909,1.5640591394622958
CrystalLLM-no-sg,formula_InAg_gen_11156_relaxed__1_relaxed.cif,-0.0009547882,-9.480976598694493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InAg_gen_11156_relaxed__1_relaxed.cif,0.023457512,InAg_gen_11156_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_EuTmPb2_gen_3040_relaxed__1_relaxed.cif,-0.002158977,-0.9176724558280124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuTmPb2_gen_3040_relaxed__1_relaxed.cif,-0.52343404,EuTmPb2_gen_3040_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_GaRu_gen_711_relaxed__1_relaxed.cif,0.0047679767,-1.01824529689493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaRu_gen_711_relaxed__1_relaxed.cif,-0.2561499,GaRu_gen_711_relaxed__1,9.0,0.0
CrystalLLM-no-sg,formula_FeNiH_gen_5935_relaxed__1_relaxed.cif,-0.0009452477,-1.8534849496526828e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeNiH_gen_5935_relaxed__1_relaxed.cif,-0.0034614205,FeNiH_gen_5935_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Hf2CoRe_gen_11946_relaxed__1_relaxed.cif,-0.0013933927,5.771753978740504e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2CoRe_gen_11946_relaxed__1_relaxed.cif,-0.42012385,Hf2CoRe_gen_11946_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ho2TmSc_gen_4502_relaxed__1_relaxed.cif,-0.0012261719,-0.7655828338200543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2TmSc_gen_4502_relaxed__1_relaxed.cif,0.003989324,Ho2TmSc_gen_4502_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_EuTlCd_gen_1587_relaxed__1_relaxed.cif,-0.0025068186,-0.5397020468495315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuTlCd_gen_1587_relaxed__1_relaxed.cif,-0.3788396,EuTlCd_gen_1587_relaxed__1,8.0,2.943920288775949
CrystalLLM-no-sg,formula_HfInAgSe3_gen_1205_relaxed__1_relaxed.cif,0.99884236,-0.777875940395375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfInAgSe3_gen_1205_relaxed__1_relaxed.cif,-0.8595443,HfInAgSe3_gen_1205_relaxed__1,2.8333333333333335,1.4624940645653537
CrystalLLM-no-sg,formula_Er5Os2_gen_4178_relaxed__1_relaxed.cif,-0.0001283288,-1.9895545757989728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5Os2_gen_4178_relaxed__1_relaxed.cif,-0.19304436,Er5Os2_gen_4178_relaxed__1,5.142857142857143,3.0904725218262765
CrystalLLM-no-sg,formula_HoTmTi(SeO)3_gen_3076_relaxed__1_relaxed.cif,1.0001811,-2.358266179100343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTmTi(SeO)3_gen_3076_relaxed__1_relaxed.cif,-2.4082534,HoTmTi(SeO)3_gen_3076_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_GaSn5PbCl13_gen_630_relaxed__1_relaxed.cif,1.00134,-0.767754979948489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaSn5PbCl13_gen_630_relaxed__1_relaxed.cif,-1.3333334,GaSn5PbCl13_gen_630_relaxed__1,2.6315789473684212,1.6610246145325789
CrystalLLM-no-sg,formula_ErCd4Hg3_gen_6266_relaxed__1_relaxed.cif,-0.0009653717,-0.679008408645815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCd4Hg3_gen_6266_relaxed__1_relaxed.cif,-0.20627369,ErCd4Hg3_gen_6266_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_Ho2TlZn2_gen_5904_relaxed__1_relaxed.cif,-0.0009297654,-0.469854566926635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2TlZn2_gen_5904_relaxed__1_relaxed.cif,-0.32781237,Ho2TlZn2_gen_5904_relaxed__1,6.0,4.33589667773576
CrystalLLM-no-sg,formula_GaCuTe2_gen_9094_relaxed__1_relaxed.cif,0.0030577853,-0.0710080155416277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaCuTe2_gen_9094_relaxed__1_relaxed.cif,-0.37733126,GaCuTe2_gen_9094_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Gd2Ge4Pd5_gen_11139_relaxed__1_relaxed.cif,0.00053036213,-2.349916912432503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Gd2Ge4Pd5_gen_11139_relaxed__1_relaxed.cif,-0.4420201,Gd2Ge4Pd5_gen_11139_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Eu2Ga7SnAu2_gen_2532_relaxed__1_relaxed.cif,-0.0008780658,-1.6545561178094708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Eu2Ga7SnAu2_gen_2532_relaxed__1_relaxed.cif,-0.4446973,Eu2Ga7SnAu2_gen_2532_relaxed__1,4.7272727272727275,2.4528613751330983
CrystalLLM-no-sg,formula_Er6As2Ir_gen_2085_relaxed__1_relaxed.cif,-0.00090275705,-7.717676338252618e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er6As2Ir_gen_2085_relaxed__1_relaxed.cif,-0.9313481,Er6As2Ir_gen_2085_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-no-sg,formula_Hf7Bi_gen_10474_relaxed__1_relaxed.cif,-0.00073216856,-6.94268013210551e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf7Bi_gen_10474_relaxed__1_relaxed.cif,-0.08964892,Hf7Bi_gen_10474_relaxed__1,8.25,0.4330127018922193
CrystalLLM-no-sg,formula_HF_gen_8862_relaxed__1_relaxed.cif,0.99922276,-38.18592353559517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HF_gen_8862_relaxed__1_relaxed.cif,-1.7935599,HF_gen_8862_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_InN_gen_8692_relaxed__1_relaxed.cif,7.1167946e-05,-12.305605827736692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InN_gen_8692_relaxed__1_relaxed.cif,0.85291886,InN_gen_8692_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HoAsSeS3_gen_10467_relaxed__1_relaxed.cif,0.9996041,-1.2638338787016206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAsSeS3_gen_10467_relaxed__1_relaxed.cif,-1.1579047,HoAsSeS3_gen_10467_relaxed__1,2.1666666666666665,1.343709624716425
CrystalLLM-no-sg,formula_HoAlRuRh_gen_6327_relaxed__1_relaxed.cif,-3.885478e-06,-3.698776282033378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoAlRuRh_gen_6327_relaxed__1_relaxed.cif,-0.46953812,HoAlRuRh_gen_6327_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ho8ErHg2_gen_11109_relaxed__1_relaxed.cif,-0.00058829784,-1.4210365707519408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho8ErHg2_gen_11109_relaxed__1_relaxed.cif,1.6518589,Ho8ErHg2_gen_11109_relaxed__1,4.0,3.265986323710904
CrystalLLM-no-sg,formula_Ho2NiB5C4_gen_10524_relaxed__1_relaxed.cif,0.0014299452,-17.540749864547738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2NiB5C4_gen_10524_relaxed__1_relaxed.cif,0.6896312,Ho2NiB5C4_gen_10524_relaxed__1,2.5714285714285716,2.6108095546424384
CrystalLLM-no-sg,formula_Ga3SCl7_gen_9079_relaxed__1_relaxed.cif,0.9991728,-0.4186207120862052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ga3SCl7_gen_9079_relaxed__1_relaxed.cif,-1.5424618,Ga3SCl7_gen_9079_relaxed__1,2.2,1.077032961426901
CrystalLLM-no-sg,formula_H7Ir3_gen_11017_relaxed__1_relaxed.cif,0.0001828447,-60.65081124531555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H7Ir3_gen_11017_relaxed__1_relaxed.cif,0.10528675,H7Ir3_gen_11017_relaxed__1,3.2222222222222223,1.227262335243029
CrystalLLM-no-sg,formula_H3Pd7Au_gen_9963_relaxed__1_relaxed.cif,-0.0019655973,7.555772169313287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_H3Pd7Au_gen_9963_relaxed__1_relaxed.cif,-0.07555308,H3Pd7Au_gen_9963_relaxed__1,4.444444444444445,3.337034981706935
CrystalLLM-no-sg,formula_Hf2MgZrN_gen_1184_relaxed__1_relaxed.cif,-0.00095774606,-1.1581781387672425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2MgZrN_gen_1184_relaxed__1_relaxed.cif,-0.6771983,Hf2MgZrN_gen_1184_relaxed__1,4.0,4.147288270665544
CrystalLLM-no-sg,formula_ErNiP_gen_9135_relaxed__1_relaxed.cif,-0.0019466169,-1.2185397916996526e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErNiP_gen_9135_relaxed__1_relaxed.cif,-1.126935,ErNiP_gen_9135_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Ho2ScPb_gen_6740_relaxed__1_relaxed.cif,-0.0010041371,-0.9695510727198744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2ScPb_gen_6740_relaxed__1_relaxed.cif,-0.31537467,Ho2ScPb_gen_6740_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_HfAlPdRu_gen_6342_relaxed__1_relaxed.cif,-0.0001796335,-3.9343739386609617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfAlPdRu_gen_6342_relaxed__1_relaxed.cif,-0.674175,HfAlPdRu_gen_6342_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_GdTi2WO8_gen_10600_relaxed__1_relaxed.cif,0.9978384,-2.2728534585623024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GdTi2WO8_gen_10600_relaxed__1_relaxed.cif,-3.0524046,GdTi2WO8_gen_10600_relaxed__1,2.6666666666666665,1.649915822768611
CrystalLLM-no-sg,formula_Er8Al2Ru_gen_6188_relaxed__1_relaxed.cif,-0.00056505576,-5.934891185136426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er8Al2Ru_gen_6188_relaxed__1_relaxed.cif,0.16610062,Er8Al2Ru_gen_6188_relaxed__1,4.888888888888889,2.0245407953653998
CrystalLLM-no-sg,formula_EuAlO3_gen_3065_relaxed__1_relaxed.cif,-0.001995787,-4.50720918157954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuAlO3_gen_3065_relaxed__1_relaxed.cif,-3.2985766,EuAlO3_gen_3065_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ho2Tl3InS6_gen_8175_relaxed__1_relaxed.cif,1.0014298,-0.4187003033513958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Tl3InS6_gen_8175_relaxed__1_relaxed.cif,-1.3968978,Ho2Tl3InS6_gen_8175_relaxed__1,3.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_Hf6CN3_gen_6849_relaxed__1_relaxed.cif,-0.00082431734,-1.2296612561648412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf6CN3_gen_6849_relaxed__1_relaxed.cif,-0.79743195,Hf6CN3_gen_6849_relaxed__1,1.875,1.5761900266148114
CrystalLLM-no-sg,formula_Er5Pd3Au_gen_8638_relaxed__1_relaxed.cif,-5.340576e-05,-0.8660639335081339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5Pd3Au_gen_8638_relaxed__1_relaxed.cif,-0.8131012,Er5Pd3Au_gen_8638_relaxed__1,4.0,2.943920288775949
CrystalLLM-no-sg,formula_Ir2Os2W_gen_1669_relaxed__1_relaxed.cif,-0.0010363609,-0.3226358297591429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ir2Os2W_gen_1669_relaxed__1_relaxed.cif,-0.13559237,Ir2Os2W_gen_1669_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_HWCl6_gen_11373_relaxed__1_relaxed.cif,1.0026435,-2.5437934817680348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HWCl6_gen_11373_relaxed__1_relaxed.cif,-0.9674033,HWCl6_gen_11373_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_ErGa2Co5_gen_9469_relaxed__1_relaxed.cif,-0.0020490587,-1.1692278669805394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErGa2Co5_gen_9469_relaxed__1_relaxed.cif,-0.15608463,ErGa2Co5_gen_9469_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_In2Pd5Au2_gen_9445_relaxed__1_relaxed.cif,-0.0010152049,-2.049120002623528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Pd5Au2_gen_9445_relaxed__1_relaxed.cif,-0.20441008,In2Pd5Au2_gen_9445_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_In2Br3_gen_11658_relaxed__1_relaxed.cif,0.9976969,-1.4343312058594178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In2Br3_gen_11658_relaxed__1_relaxed.cif,-0.7469392,In2Br3_gen_11658_relaxed__1,3.2,0.7483314773547882
CrystalLLM-no-sg,formula_Hf5Pd2N3_gen_8403_relaxed__1_relaxed.cif,0.00017078966,-4.74079068526968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf5Pd2N3_gen_8403_relaxed__1_relaxed.cif,-0.94084585,Hf5Pd2N3_gen_8403_relaxed__1,4.0,2.1447610589527217
CrystalLLM-no-sg,formula_HfZrMnIr_gen_7225_relaxed__1_relaxed.cif,-0.0013864711,-3.539940404225315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfZrMnIr_gen_7225_relaxed__1_relaxed.cif,0.22064406,HfZrMnIr_gen_7225_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HoErSiSe_gen_9189_relaxed__1_relaxed.cif,0.9963454,6.286585123960224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErSiSe_gen_9189_relaxed__1_relaxed.cif,-1.4355911,HoErSiSe_gen_9189_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_HoErOsRu_gen_475_relaxed__1_relaxed.cif,-0.0007784739,-2.4308830970202764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErOsRu_gen_475_relaxed__1_relaxed.cif,0.5130204,HoErOsRu_gen_475_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ho4Te3N2_gen_4645_relaxed__1_relaxed.cif,-0.0010986663,-1.0044206269191696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4Te3N2_gen_4645_relaxed__1_relaxed.cif,-1.4711032,Ho4Te3N2_gen_4645_relaxed__1,2.4444444444444446,1.5713484026367723
CrystalLLM-no-sg,formula_EuSn3Pt_gen_4637_relaxed__1_relaxed.cif,-0.00024161115,-1.1774462988067538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuSn3Pt_gen_4637_relaxed__1_relaxed.cif,-0.56267846,EuSn3Pt_gen_4637_relaxed__1,3.6,2.5768197453450252
CrystalLLM-no-sg,formula_HfNbSn2_gen_7785_relaxed__1_relaxed.cif,0.00044378266,-0.8642725301362673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfNbSn2_gen_7785_relaxed__1_relaxed.cif,-0.23295349,HfNbSn2_gen_7785_relaxed__1,4.153846153846154,3.0088626485550685
CrystalLLM-no-sg,formula_HgPbSeO4_gen_3285_relaxed__1_relaxed.cif,0.9968666,-5.127653557974517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPbSeO4_gen_3285_relaxed__1_relaxed.cif,-0.9241321,HgPbSeO4_gen_3285_relaxed__1,2.5714285714285716,1.2936264483053452
CrystalLLM-no-sg,formula_ErCrFe_gen_9142_relaxed__1_relaxed.cif,-0.0013289675,-6.260449538660907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErCrFe_gen_9142_relaxed__1_relaxed.cif,-0.01719895,ErCrFe_gen_9142_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_InHgBiPb2_gen_1080_relaxed__1_relaxed.cif,-0.0013376772,-0.3589386077955673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InHgBiPb2_gen_1080_relaxed__1_relaxed.cif,-0.030311078,InHgBiPb2_gen_1080_relaxed__1,7.0,1.6733200530681511
CrystalLLM-no-sg,formula_Ho3Mg2Cd(InAg)7_gen_3016_relaxed__1_relaxed.cif,-0.00031243265,-2.535316603606607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Mg2Cd(InAg)7_gen_3016_relaxed__1_relaxed.cif,-0.19025059,Ho3Mg2Cd(InAg)7_gen_3016_relaxed__1,4.916666666666667,2.4986107250941583
CrystalLLM-no-sg,formula_GaSb2H_gen_6557_relaxed__1_relaxed.cif,-0.0018211156,-23.365447248105923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaSb2H_gen_6557_relaxed__1_relaxed.cif,-0.16741756,GaSb2H_gen_6557_relaxed__1,4.5,0.5
CrystalLLM-no-sg,formula_InCuPt2_gen_9165_relaxed__1_relaxed.cif,-0.000893835,3.255631525866389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InCuPt2_gen_9165_relaxed__1_relaxed.cif,-0.3625117,InCuPt2_gen_9165_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ErTmLu_gen_3102_relaxed__1_relaxed.cif,-0.00079107657,-1.6601513163074668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErTmLu_gen_3102_relaxed__1_relaxed.cif,1.4739563,ErTmLu_gen_3102_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_HfAlAg_gen_263_relaxed__1_relaxed.cif,0.0012446977,-4.133228050496098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfAlAg_gen_263_relaxed__1_relaxed.cif,0.64350176,HfAlAg_gen_263_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_FeCu2_gen_1351_relaxed__1_relaxed.cif,0.00062634423,-0.0089317070706277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeCu2_gen_1351_relaxed__1_relaxed.cif,0.022752658,FeCu2_gen_1351_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Hg6Au_gen_2324_relaxed__1_relaxed.cif,-0.0004037358,-0.560732385107923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hg6Au_gen_2324_relaxed__1_relaxed.cif,-0.0056595504,Hg6Au_gen_2324_relaxed__1,4.857142857142857,0.6388765649999398
CrystalLLM-no-sg,formula_Ho2CdHg_gen_8157_relaxed__1_relaxed.cif,-0.0018058866,-5.6205000494687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2CdHg_gen_8157_relaxed__1_relaxed.cif,-0.3926921,Ho2CdHg_gen_8157_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HoBi6_gen_1608_relaxed__1_relaxed.cif,-0.00020109862,-0.6663735575110541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoBi6_gen_1608_relaxed__1_relaxed.cif,-0.21008264,HoBi6_gen_1608_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_HgPb_gen_10636_relaxed__1_relaxed.cif,-0.002326455,-0.5448943420670243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPb_gen_10636_relaxed__1_relaxed.cif,-0.0048795044,HgPb_gen_10636_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_EuTlZn_gen_7112_relaxed__1_relaxed.cif,-0.0010237023,-1.148345688807911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuTlZn_gen_7112_relaxed__1_relaxed.cif,0.2439734,EuTlZn_gen_7112_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_InPt2Au_gen_6522_relaxed__1_relaxed.cif,-0.0005917959,-0.9389795424248644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InPt2Au_gen_6522_relaxed__1_relaxed.cif,-0.3188671,InPt2Au_gen_6522_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_FeRh3_gen_3774_relaxed__1_relaxed.cif,-0.0013821349,-1.702300279973727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeRh3_gen_3774_relaxed__1_relaxed.cif,-0.052236646,FeRh3_gen_3774_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Er5Zn8Ni7_gen_575_relaxed__1_relaxed.cif,-0.00080442056,-3.8598187249699785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Er5Zn8Ni7_gen_575_relaxed__1_relaxed.cif,-0.38008916,Er5Zn8Ni7_gen_575_relaxed__1,4.352941176470588,2.677601570997892
CrystalLLM-no-sg,formula_GaPt7_gen_1274_relaxed__1_relaxed.cif,-0.001393497,-3.609148998032156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GaPt7_gen_1274_relaxed__1_relaxed.cif,0.6065881,GaPt7_gen_1274_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ge3SbO8_gen_8970_relaxed__1_relaxed.cif,1.0004175,-1.0284373277637726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ge3SbO8_gen_8970_relaxed__1_relaxed.cif,-1.62412,Ge3SbO8_gen_8970_relaxed__1,2.25,1.0103629710818451
CrystalLLM-no-sg,formula_HfMo2W_gen_3326_relaxed__1_relaxed.cif,-0.00021574274,-4.105657678185851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfMo2W_gen_3326_relaxed__1_relaxed.cif,0.06029792,HfMo2W_gen_3326_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_Hf5Al3Cu4_gen_6836_relaxed__1_relaxed.cif,-0.0016221367,-2.3290619507398787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf5Al3Cu4_gen_6836_relaxed__1_relaxed.cif,0.61048496,Hf5Al3Cu4_gen_6836_relaxed__1,2.4545454545454546,0.49792959773196915
CrystalLLM-no-sg,formula_GeAs7_gen_4344_relaxed__1_relaxed.cif,0.004922308,-4.42956610377643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_GeAs7_gen_4344_relaxed__1_relaxed.cif,0.051512256,GeAs7_gen_4344_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_ErZnRu_gen_121_relaxed__1_relaxed.cif,-0.00057944655,-1.3029148181906613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErZnRu_gen_121_relaxed__1_relaxed.cif,-0.40013015,ErZnRu_gen_121_relaxed__1,8.666666666666666,3.7712361663282534
CrystalLLM-no-sg,formula_HoTmTl2_gen_3304_relaxed__1_relaxed.cif,-0.0002668798,-5.9552103176128834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoTmTl2_gen_3304_relaxed__1_relaxed.cif,-0.31062424,HoTmTl2_gen_3304_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_InNi3H_gen_8077_relaxed__1_relaxed.cif,3.4987926e-05,-1.113591403630481e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InNi3H_gen_8077_relaxed__1_relaxed.cif,-0.14330494,InNi3H_gen_8077_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_HI_gen_71_relaxed__1_relaxed.cif,1.0014657,-31.117570054820305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HI_gen_71_relaxed__1_relaxed.cif,0.5472864,HI_gen_71_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_In3Hg13_gen_7652_relaxed__1_relaxed.cif,-0.0005477555,-0.3802446380608336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3Hg13_gen_7652_relaxed__1_relaxed.cif,0.010175914,In3Hg13_gen_7652_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_ErGa2CoPd_gen_8209_relaxed__1_relaxed.cif,-0.0007574521,-1.5692924306810845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErGa2CoPd_gen_8209_relaxed__1_relaxed.cif,-0.71134806,ErGa2CoPd_gen_8209_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_EuYPdAu_gen_10343_relaxed__1_relaxed.cif,-0.00025121495,-6.904986018312935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_EuYPdAu_gen_10343_relaxed__1_relaxed.cif,-1.3973311,EuYPdAu_gen_10343_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ho4Fe3Co4Cu_gen_7499_relaxed__1_relaxed.cif,-0.0013930053,-0.0246903601513491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho4Fe3Co4Cu_gen_7499_relaxed__1_relaxed.cif,-0.10731183,Ho4Fe3Co4Cu_gen_7499_relaxed__1,4.4,1.2
CrystalLLM-no-sg,formula_Hf2Sc_gen_10052_relaxed__1_relaxed.cif,-8.639693e-05,-2.895225306012537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2Sc_gen_10052_relaxed__1_relaxed.cif,1.6712488,Hf2Sc_gen_10052_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_InGa10Sn9_gen_8234_relaxed__1_relaxed.cif,0.0011907481,-2.390614739235373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InGa10Sn9_gen_8234_relaxed__1_relaxed.cif,-0.011896297,InGa10Sn9_gen_8234_relaxed__1,3.888888888888889,2.7261875880856214
CrystalLLM-no-sg,formula_HfGa2Cu_gen_11490_relaxed__1_relaxed.cif,-0.001762934,-8.54074566358862e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfGa2Cu_gen_11490_relaxed__1_relaxed.cif,-0.4112101,HfGa2Cu_gen_11490_relaxed__1,11.0,1.7320508075688772
CrystalLLM-no-sg,formula_HfGaRh_gen_7814_relaxed__1_relaxed.cif,-0.00078650564,-1.460143790491048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HfGaRh_gen_7814_relaxed__1_relaxed.cif,-0.7327355,HfGaRh_gen_7814_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_InSnHg2_gen_7193_relaxed__1_relaxed.cif,-0.0012376346,-0.899420317488625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InSnHg2_gen_7193_relaxed__1_relaxed.cif,0.021294713,InSnHg2_gen_7193_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ErLuTl2_gen_2808_relaxed__1_relaxed.cif,-0.00051938,-0.8919589588318797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_ErLuTl2_gen_2808_relaxed__1_relaxed.cif,-0.25278977,ErLuTl2_gen_2808_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_In3Se5_gen_11143_relaxed__1_relaxed.cif,0.99881256,-2.475284740161912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_In3Se5_gen_11143_relaxed__1_relaxed.cif,-0.39005452,In3Se5_gen_11143_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Fe_gen_1334_relaxed__1_relaxed.cif,-0.0012067631,-6.692967559730358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Fe_gen_1334_relaxed__1_relaxed.cif,0.96299267,Fe_gen_1334_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_FeRh_gen_11667_relaxed__1_relaxed.cif,-0.0011457615,3.5941249567957846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_FeRh_gen_11667_relaxed__1_relaxed.cif,-0.0546083,FeRh_gen_11667_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_HoI3_gen_825_relaxed__1_relaxed.cif,1.0004166,-0.3520226863022859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoI3_gen_825_relaxed__1_relaxed.cif,-1.3681465,HoI3_gen_825_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Hf3Cd2Ga_gen_9275_relaxed__1_relaxed.cif,-0.0017286986,-2.5738850869987067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf3Cd2Ga_gen_9275_relaxed__1_relaxed.cif,0.76504874,Hf3Cd2Ga_gen_9275_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ho3Al7Ni2_gen_4657_relaxed__1_relaxed.cif,-7.1011484e-05,-4.312380437469048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho3Al7Ni2_gen_4657_relaxed__1_relaxed.cif,0.27851084,Ho3Al7Ni2_gen_4657_relaxed__1,2.909090909090909,2.8747978728803445
CrystalLLM-no-sg,formula_Hf4Be4(Fe3Mo)3_gen_8777_relaxed__1_relaxed.cif,-0.00041509792,-0.0642994687979488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf4Be4(Fe3Mo)3_gen_8777_relaxed__1_relaxed.cif,-0.24745472,Hf4Be4(Fe3Mo)3_gen_8777_relaxed__1,3.875,1.3169567191065923
CrystalLLM-no-sg,formula_HoHfFe4_gen_1810_relaxed__1_relaxed.cif,-0.0011018738,-2.4182148825712084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoHfFe4_gen_1810_relaxed__1_relaxed.cif,0.29274884,HoHfFe4_gen_1810_relaxed__1,9.0,1.4142135623730951
CrystalLLM-no-sg,formula_HgPd5_gen_3547_relaxed__1_relaxed.cif,0.00032024086,-2.1705184058489966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgPd5_gen_3547_relaxed__1_relaxed.cif,0.00079858303,HgPd5_gen_3547_relaxed__1,9.0,2.23606797749979
CrystalLLM-no-sg,formula_HgBi3(PdAu)8_gen_936_relaxed__1_relaxed.cif,-0.0014057532,-1.5774814197939204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HgBi3(PdAu)8_gen_936_relaxed__1_relaxed.cif,-0.15763184,HgBi3(PdAu)8_gen_936_relaxed__1,7.0,1.224744871391589
CrystalLLM-no-sg,formula_Ho2Cd2Pt_gen_5350_relaxed__1_relaxed.cif,-0.0007447377,-2.292581947412474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Ho2Cd2Pt_gen_5350_relaxed__1_relaxed.cif,-0.60049665,Ho2Cd2Pt_gen_5350_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_Hf2TaIn_gen_2027_relaxed__1_relaxed.cif,-0.00087048113,-3.2761601737565123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_Hf2TaIn_gen_2027_relaxed__1_relaxed.cif,-0.09744475,Hf2TaIn_gen_2027_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_InAgPt2_gen_7205_relaxed__1_relaxed.cif,-0.0012000687,-2.4418672824058008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_InAgPt2_gen_7205_relaxed__1_relaxed.cif,-0.082316376,InAgPt2_gen_7205_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_HoErTl2(CdBr6)2_gen_9793_relaxed__1_relaxed.cif,0.00054726005,-1.934213575290889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part0/formula_HoErTl2(CdBr6)2_gen_9793_relaxed__1_relaxed.cif,-0.4172912,HoErTl2(CdBr6)2_gen_9793_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_BaLiCaAu_gen_11966_relaxed__1_relaxed.cif,0.9975481,-0.9058032588293602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiCaAu_gen_11966_relaxed__1_relaxed.cif,-0.8148563,BaLiCaAu_gen_11966_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Ba2LiCa_gen_6009_relaxed__1_relaxed.cif,-0.0018058121,-1.048593645481105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiCa_gen_6009_relaxed__1_relaxed.cif,-0.0004300177,Ba2LiCa_gen_6009_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba6Hg2Pt_gen_2524_relaxed__1_relaxed.cif,-0.0007253252,-0.7433915513894325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6Hg2Pt_gen_2524_relaxed__1_relaxed.cif,-0.4409319,Ba6Hg2Pt_gen_2524_relaxed__1,5.0,2.581988897471611
CrystalLLM-no-sg,formula_BaLa2Tl3AgPd2Au2I9_gen_573_relaxed__1_relaxed.cif,0.003161218,-0.0211547111891103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLa2Tl3AgPd2Au2I9_gen_573_relaxed__1_relaxed.cif,-0.9469553,BaLa2Tl3AgPd2Au2I9_gen_573_relaxed__1,2.9285714285714284,1.0326308782000686
CrystalLLM-no-sg,formula_Ca2Ga4Hg3_gen_7180_relaxed__1_relaxed.cif,-0.0009451546,-1.4902148254528031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Ga4Hg3_gen_7180_relaxed__1_relaxed.cif,-0.3864888,Ca2Ga4Hg3_gen_7180_relaxed__1,6.0,4.636809247747852
CrystalLLM-no-sg,formula_BaNiGe2Pt_gen_9552_relaxed__1_relaxed.cif,-4.8380345e-05,-9.505282876488773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNiGe2Pt_gen_9552_relaxed__1_relaxed.cif,-0.62642735,BaNiGe2Pt_gen_9552_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_BeAl7GaSi2Ni_gen_5568_relaxed__1_relaxed.cif,1.4778227e-05,-0.0407321641301106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeAl7GaSi2Ni_gen_5568_relaxed__1_relaxed.cif,-0.43550465,BeAl7GaSi2Ni_gen_5568_relaxed__1,6.0,1.541103500742244
CrystalLLM-no-sg,formula_Ba2Mg(SnP2)2_gen_6314_relaxed__1_relaxed.cif,-0.00029785186,-3.663164177143454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Mg(SnP2)2_gen_6314_relaxed__1_relaxed.cif,-0.34678143,Ba2Mg(SnP2)2_gen_6314_relaxed__1,3.5555555555555554,2.543449587168799
CrystalLLM-no-sg,formula_Ba2Sr4Cu3_gen_1201_relaxed__1_relaxed.cif,-0.0015033074,-0.5145046979373538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sr4Cu3_gen_1201_relaxed__1_relaxed.cif,0.019504517,Ba2Sr4Cu3_gen_1201_relaxed__1,4.5,5.545268253204709
CrystalLLM-no-sg,formula_AgCl2_gen_7449_relaxed__1_relaxed.cif,-0.00067866594,-3.130826715905461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgCl2_gen_7449_relaxed__1_relaxed.cif,-0.6930722,AgCl2_gen_7449_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_AlCrGa6_gen_8083_relaxed__1_relaxed.cif,-0.0015000254,-1.853006864349572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCrGa6_gen_8083_relaxed__1_relaxed.cif,-0.027646407,AlCrGa6_gen_8083_relaxed__1,8.0,1.3093073414159542
CrystalLLM-no-sg,formula_Al2ZnAg_gen_10405_relaxed__1_relaxed.cif,0.0011999495,8.914598821081421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2ZnAg_gen_10405_relaxed__1_relaxed.cif,-0.021206304,Al2ZnAg_gen_10405_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BPd2_gen_10784_relaxed__1_relaxed.cif,-0.00023052469,-1.0510309442443604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BPd2_gen_10784_relaxed__1_relaxed.cif,-0.12776607,BPd2_gen_10784_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Ba2SnGe4Au3_gen_7545_relaxed__1_relaxed.cif,0.0011441186,-0.0119943416593882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SnGe4Au3_gen_7545_relaxed__1_relaxed.cif,-0.44895798,Ba2SnGe4Au3_gen_7545_relaxed__1,7.0,5.019960159204453
CrystalLLM-no-sg,formula_BaGe2_gen_10069_relaxed__1_relaxed.cif,-0.00042514876,-0.6730508791055563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGe2_gen_10069_relaxed__1_relaxed.cif,-0.36023986,BaGe2_gen_10069_relaxed__1,5.333333333333333,4.714045207910316
CrystalLLM-no-sg,formula_Al2Si2Ni5_gen_10489_relaxed__1_relaxed.cif,-2.0172447e-05,-0.5709357235328152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Si2Ni5_gen_10489_relaxed__1_relaxed.cif,-0.5704574,Al2Si2Ni5_gen_10489_relaxed__1,6.6,1.3564659966250536
CrystalLLM-no-sg,formula_BaLa2HgO_gen_9215_relaxed__1_relaxed.cif,-0.0013889857,-2.8918667282794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLa2HgO_gen_9215_relaxed__1_relaxed.cif,-1.4606465,BaLa2HgO_gen_9215_relaxed__1,4.8,1.6
CrystalLLM-no-sg,formula_Ag2HgTe2I_gen_779_relaxed__1_relaxed.cif,-0.0011909679,-0.6094910865343388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2HgTe2I_gen_779_relaxed__1_relaxed.cif,-0.08278539,Ag2HgTe2I_gen_779_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Ba4Bi3_gen_5547_relaxed__1_relaxed.cif,0.00020612031,-6.126178293316902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Bi3_gen_5547_relaxed__1_relaxed.cif,-0.83150876,Ba4Bi3_gen_5547_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ba(CuAu)2_gen_5731_relaxed__1_relaxed.cif,-0.00030057877,-2.293949351007673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(CuAu)2_gen_5731_relaxed__1_relaxed.cif,-0.3828653,Ba(CuAu)2_gen_5731_relaxed__1,7.2,4.48998886412873
CrystalLLM-no-sg,formula_Ba3(Li2Zn)2_gen_4675_relaxed__1_relaxed.cif,-0.0056004375,-6.259015279731639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3(Li2Zn)2_gen_4675_relaxed__1_relaxed.cif,-0.099593416,Ba3(Li2Zn)2_gen_4675_relaxed__1,5.777777777777778,1.1331154474650633
CrystalLLM-no-sg,formula_AgSn3Pd4_gen_1229_relaxed__1_relaxed.cif,0.00026275963,-1.0474535214777017e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSn3Pd4_gen_1229_relaxed__1_relaxed.cif,-0.45338425,AgSn3Pd4_gen_1229_relaxed__1,9.25,2.5860201081971503
CrystalLLM-no-sg,formula_Al3Os_gen_8493_relaxed__1_relaxed.cif,-0.00032326952,-4.6793480178723537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Os_gen_8493_relaxed__1_relaxed.cif,-0.42836794,Al3Os_gen_8493_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2CaTl3_gen_1290_relaxed__1_relaxed.cif,-0.0018146709,-1.692572551311612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CaTl3_gen_1290_relaxed__1_relaxed.cif,-0.0044497997,Ba2CaTl3_gen_1290_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_Ba2LiSb_gen_4806_relaxed__1_relaxed.cif,0.99835074,-4.7143788043453234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiSb_gen_4806_relaxed__1_relaxed.cif,-0.75716853,Ba2LiSb_gen_4806_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Ba(GeAu)2_gen_9652_relaxed__1_relaxed.cif,0.0013963878,-7.23891371624801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(GeAu)2_gen_9652_relaxed__1_relaxed.cif,-0.4825917,Ba(GeAu)2_gen_9652_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Al5Zn7_gen_11085_relaxed__1_relaxed.cif,-0.00020390376,-3.4695596827725273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al5Zn7_gen_11085_relaxed__1_relaxed.cif,-0.005023584,Al5Zn7_gen_11085_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba5(InRh)2_gen_3214_relaxed__1_relaxed.cif,-0.00047869235,-0.6452841546233262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5(InRh)2_gen_3214_relaxed__1_relaxed.cif,-0.3333698,Ba5(InRh)2_gen_3214_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_Ba8PdRh3_gen_8799_relaxed__1_relaxed.cif,0.0007922873,-0.6972076764042459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8PdRh3_gen_8799_relaxed__1_relaxed.cif,-0.09924299,Ba8PdRh3_gen_8799_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ag(PtS2)3_gen_532_relaxed__1_relaxed.cif,-0.0016194656,-9.897350010226612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag(PtS2)3_gen_532_relaxed__1_relaxed.cif,-0.5999813,Ag(PtS2)3_gen_532_relaxed__1,1.4,0.48989794855663565
CrystalLLM-no-sg,formula_BaIn4_gen_9289_relaxed__1_relaxed.cif,-0.0013383366,-6.172840661906774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaIn4_gen_9289_relaxed__1_relaxed.cif,-0.4451843,BaIn4_gen_9289_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ba2Pr4Tl3O2_gen_10788_relaxed__1_relaxed.cif,-0.000652045,-3.1656392376919924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Pr4Tl3O2_gen_10788_relaxed__1_relaxed.cif,-1.2781221,Ba2Pr4Tl3O2_gen_10788_relaxed__1,3.3333333333333335,1.4907119849998598
CrystalLLM-no-sg,formula_Ba8AsSe3I4_gen_8038_relaxed__1_relaxed.cif,0.9959847,-2.9072957836078754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8AsSe3I4_gen_8038_relaxed__1_relaxed.cif,-1.2855815,Ba8AsSe3I4_gen_8038_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Ba2Na4O5_gen_6106_relaxed__1_relaxed.cif,-0.004192516,-0.5149335959937886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Na4O5_gen_6106_relaxed__1_relaxed.cif,-1.3683121,Ba2Na4O5_gen_6106_relaxed__1,5.714285714285714,1.4846149779161806
CrystalLLM-no-sg,formula_BaSrCdHg_gen_5850_relaxed__1_relaxed.cif,-0.0020515695,-0.7364867834365104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrCdHg_gen_5850_relaxed__1_relaxed.cif,-0.4506382,BaSrCdHg_gen_5850_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Ba3Al_gen_8509_relaxed__1_relaxed.cif,-0.0018778853,-0.8842669791190706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Al_gen_8509_relaxed__1_relaxed.cif,0.10026902,Ba3Al_gen_8509_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BeCu2Pt_gen_8594_relaxed__1_relaxed.cif,-0.00012898073,-1.2893719924364566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeCu2Pt_gen_8594_relaxed__1_relaxed.cif,-0.3050178,BeCu2Pt_gen_8594_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba3InH_gen_2375_relaxed__1_relaxed.cif,0.044918623,-5.438247256596346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3InH_gen_2375_relaxed__1_relaxed.cif,-0.39749986,Ba3InH_gen_2375_relaxed__1,5.2,4.1182520563948
CrystalLLM-no-sg,formula_Ag7Sn4_gen_8298_relaxed__1_relaxed.cif,-0.00028854609,-0.4835312683439664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag7Sn4_gen_8298_relaxed__1_relaxed.cif,-0.02021131,Ag7Sn4_gen_8298_relaxed__1,7.090909090909091,0.6680426571226848
CrystalLLM-no-sg,formula_Ba2MgTl2_gen_5224_relaxed__1_relaxed.cif,-0.0024938434,-1.2521057421515187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2MgTl2_gen_5224_relaxed__1_relaxed.cif,-0.24657212,Ba2MgTl2_gen_5224_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_BaLiSbPb2_gen_1_relaxed__1_relaxed.cif,-0.000463143,-4.13480200207308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiSbPb2_gen_1_relaxed__1_relaxed.cif,-0.337148,BaLiSbPb2_gen_1_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_Ba(Hg3Au2)2_gen_4576_relaxed__1_relaxed.cif,0.00057548285,-1.5009234914694112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(Hg3Au2)2_gen_4576_relaxed__1_relaxed.cif,-0.12616466,Ba(Hg3Au2)2_gen_4576_relaxed__1,4.285714285714286,2.2812456318101875
CrystalLLM-no-sg,formula_As2F5_gen_881_relaxed__1_relaxed.cif,1.0001429,-8.810997819217821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As2F5_gen_881_relaxed__1_relaxed.cif,-1.753009,As2F5_gen_881_relaxed__1,1.2,0.4
CrystalLLM-no-sg,formula_Al2Co2Sn_gen_5366_relaxed__1_relaxed.cif,9.5490366e-05,-1.2037301423825754e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Co2Sn_gen_5366_relaxed__1_relaxed.cif,-0.39882648,Al2Co2Sn_gen_5366_relaxed__1,6.4,1.4966629547095764
CrystalLLM-no-sg,formula_Ba2V2Se11_gen_8887_relaxed__1_relaxed.cif,0.9989766,-0.0983545818207923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2V2Se11_gen_8887_relaxed__1_relaxed.cif,-1.3534342,Ba2V2Se11_gen_8887_relaxed__1,2.642857142857143,2.056597149841138
CrystalLLM-no-sg,formula_Ba2MnBiO6_gen_10946_relaxed__1_relaxed.cif,0.003216613,-8.892062680263793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2MnBiO6_gen_10946_relaxed__1_relaxed.cif,-2.293823,Ba2MnBiO6_gen_10946_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ba3Br_gen_1611_relaxed__1_relaxed.cif,-0.002758436,-2.379781479946881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Br_gen_1611_relaxed__1_relaxed.cif,-0.74378884,Ba3Br_gen_1611_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaNaHg2Au_gen_8690_relaxed__1_relaxed.cif,-0.0013951957,-0.7195785682287382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNaHg2Au_gen_8690_relaxed__1_relaxed.cif,-0.42594856,BaNaHg2Au_gen_8690_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_Ag2PS4_gen_11998_relaxed__1_relaxed.cif,0.9986938,-0.0524805087557482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2PS4_gen_11998_relaxed__1_relaxed.cif,-0.5468001,Ag2PS4_gen_11998_relaxed__1,2.2857142857142856,1.4846149779161804
CrystalLLM-no-sg,formula_AlHgSbSe_gen_8515_relaxed__1_relaxed.cif,-0.00071823224,-2.25231575975238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlHgSbSe_gen_8515_relaxed__1_relaxed.cif,-0.18803743,AlHgSbSe_gen_8515_relaxed__1,4.5,2.598076211353316
CrystalLLM-no-sg,formula_AgTeS3_gen_839_relaxed__1_relaxed.cif,0.99703217,-0.1252475266432923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgTeS3_gen_839_relaxed__1_relaxed.cif,-0.379135,AgTeS3_gen_839_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_Ba2SrMg_gen_1960_relaxed__1_relaxed.cif,-0.0024900958,-0.4212958105829242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SrMg_gen_1960_relaxed__1_relaxed.cif,0.020854563,Ba2SrMg_gen_1960_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaMgZn2Ni_gen_11874_relaxed__1_relaxed.cif,-0.00037222356,-2.576307813511601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaMgZn2Ni_gen_11874_relaxed__1_relaxed.cif,-0.055490226,BaMgZn2Ni_gen_11874_relaxed__1,4.0,4.147288270665544
CrystalLLM-no-sg,formula_Ca2CdSn_gen_3867_relaxed__1_relaxed.cif,0.00020484999,-1.0687787593327838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2CdSn_gen_3867_relaxed__1_relaxed.cif,-0.5621122,Ca2CdSn_gen_3867_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba3Li3Pb5_gen_7739_relaxed__1_relaxed.cif,-0.0011603497,-0.7262536099051573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Li3Pb5_gen_7739_relaxed__1_relaxed.cif,-0.30749446,Ba3Li3Pb5_gen_7739_relaxed__1,3.857142857142857,2.065261756400137
CrystalLLM-no-sg,formula_BaPt7Pb10_gen_1269_relaxed__1_relaxed.cif,-0.0009788722,-3.784571655090544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPt7Pb10_gen_1269_relaxed__1_relaxed.cif,-0.20480597,BaPt7Pb10_gen_1269_relaxed__1,9.714285714285714,1.6659862556700857
CrystalLLM-no-sg,formula_AlAu5_gen_3243_relaxed__1_relaxed.cif,0.00066128746,-0.4841516022855417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlAu5_gen_3243_relaxed__1_relaxed.cif,-0.12241316,AlAu5_gen_3243_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Au(IBr2)3_gen_11116_relaxed__1_relaxed.cif,0.0019536912,-0.1434953312092943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Au(IBr2)3_gen_11116_relaxed__1_relaxed.cif,-0.5270317,Au(IBr2)3_gen_11116_relaxed__1,1.6363636363636365,0.8813963377120597
CrystalLLM-no-sg,formula_BeZnCo_gen_8413_relaxed__1_relaxed.cif,-0.00162635,-1.449941074112825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeZnCo_gen_8413_relaxed__1_relaxed.cif,-0.08404495,BeZnCo_gen_8413_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Ca2(NiAs)3_gen_8046_relaxed__1_relaxed.cif,-0.0004813783,-1.2566176320476965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2(NiAs)3_gen_8046_relaxed__1_relaxed.cif,-0.8220972,Ca2(NiAs)3_gen_8046_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_BaPb3_gen_8807_relaxed__1_relaxed.cif,-0.0010615662,-4.3228413255029554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPb3_gen_8807_relaxed__1_relaxed.cif,-0.35898513,BaPb3_gen_8807_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba3Pr2SmSe6_gen_1050_relaxed__1_relaxed.cif,0.00028095022,-1.050021955911941e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Pr2SmSe6_gen_1050_relaxed__1_relaxed.cif,-1.4119017,Ba3Pr2SmSe6_gen_1050_relaxed__1,6.0,3.0
CrystalLLM-no-sg,formula_BaYb4S5_gen_2723_relaxed__1_relaxed.cif,-0.0012024865,-1.501849534137325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaYb4S5_gen_2723_relaxed__1_relaxed.cif,-1.9177128,BaYb4S5_gen_2723_relaxed__1,6.0,4.0
CrystalLLM-no-sg,formula_Ba5Ge5Au6_gen_6591_relaxed__1_relaxed.cif,0.001642935,-1.1073769117513204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Ge5Au6_gen_6591_relaxed__1_relaxed.cif,-0.6294369,Ba5Ge5Au6_gen_6591_relaxed__1,4.5,3.8078865529319543
CrystalLLM-no-sg,formula_Ba2Tl5IrPb_gen_4674_relaxed__1_relaxed.cif,-0.0003650859,-1.4353294337834954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Tl5IrPb_gen_4674_relaxed__1_relaxed.cif,-0.09135181,Ba2Tl5IrPb_gen_4674_relaxed__1,8.8,1.5999999999999999
CrystalLLM-no-sg,formula_Ba4Bi2S_gen_5207_relaxed__1_relaxed.cif,0.9998418,-1.804607896043125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Bi2S_gen_5207_relaxed__1_relaxed.cif,-1.4669682,Ba4Bi2S_gen_5207_relaxed__1,3.25,2.48746859276655
CrystalLLM-no-sg,formula_BaSr7Ir2_gen_4998_relaxed__1_relaxed.cif,-0.00073992833,-1.5811376518680775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr7Ir2_gen_4998_relaxed__1_relaxed.cif,-0.13557646,BaSr7Ir2_gen_4998_relaxed__1,5.666666666666667,3.144660377352201
CrystalLLM-no-sg,formula_Ba2Ca4MgMnSe8_gen_8896_relaxed__1_relaxed.cif,0.9998572,-2.6506056169914203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Ca4MgMnSe8_gen_8896_relaxed__1_relaxed.cif,-1.6471624,Ba2Ca4MgMnSe8_gen_8896_relaxed__1,3.466666666666667,1.2036980056845192
CrystalLLM-no-sg,formula_Al6Pd_gen_5693_relaxed__1_relaxed.cif,-0.0011486746,-4.294487205914988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al6Pd_gen_5693_relaxed__1_relaxed.cif,0.19244933,Al6Pd_gen_5693_relaxed__1,3.6666666666666665,2.4267032964268394
CrystalLLM-no-sg,formula_Al2Zn3Ag2_gen_10099_relaxed__1_relaxed.cif,0.0009125136,-2.08772319278053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Zn3Ag2_gen_10099_relaxed__1_relaxed.cif,-0.02990155,Al2Zn3Ag2_gen_10099_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba3In6Ge5_gen_11396_relaxed__1_relaxed.cif,-0.00022608787,-3.760419982497532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3In6Ge5_gen_11396_relaxed__1_relaxed.cif,0.14477652,Ba3In6Ge5_gen_11396_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Al3Mo_gen_10685_relaxed__1_relaxed.cif,0.002362419,-4.580826720628242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Mo_gen_10685_relaxed__1_relaxed.cif,-0.30715436,Al3Mo_gen_10685_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_As2Pd8Se_gen_2288_relaxed__1_relaxed.cif,0.0007329397,-1.186737471721902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As2Pd8Se_gen_2288_relaxed__1_relaxed.cif,-0.37307,As2Pd8Se_gen_2288_relaxed__1,8.222222222222221,0.41573970964154905
CrystalLLM-no-sg,formula_Al(FeH)2_gen_2504_relaxed__1_relaxed.cif,-0.00033873692,-1.933322591071453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al(FeH)2_gen_2504_relaxed__1_relaxed.cif,-0.108913794,Al(FeH)2_gen_2504_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_AlGaHgAu2_gen_2282_relaxed__1_relaxed.cif,-9.924173e-06,-0.7208555890891978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlGaHgAu2_gen_2282_relaxed__1_relaxed.cif,-0.16300362,AlGaHgAu2_gen_2282_relaxed__1,6.0,2.756809750418044
CrystalLLM-no-sg,formula_BeZnRh2_gen_1404_relaxed__1_relaxed.cif,-0.0017994419,-1.0484427027227717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeZnRh2_gen_1404_relaxed__1_relaxed.cif,-0.501034,BeZnRh2_gen_1404_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ba2Sr3Ca_gen_6572_relaxed__1_relaxed.cif,-0.0023078732,-1.1452924313651858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sr3Ca_gen_6572_relaxed__1_relaxed.cif,-0.20908074,Ba2Sr3Ca_gen_6572_relaxed__1,4.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_Ba5Ca2_gen_934_relaxed__1_relaxed.cif,-0.0023476966,-1.1072459075226218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Ca2_gen_934_relaxed__1_relaxed.cif,0.28774494,Ba5Ca2_gen_934_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_AgIr_gen_1171_relaxed__1_relaxed.cif,-0.00021007285,-7.856297192345918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgIr_gen_1171_relaxed__1_relaxed.cif,0.19059253,AgIr_gen_1171_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaSc(GaPt)2_gen_11489_relaxed__1_relaxed.cif,0.0003413558,-2.826064908936588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSc(GaPt)2_gen_11489_relaxed__1_relaxed.cif,-0.3295399,BaSc(GaPt)2_gen_11489_relaxed__1,3.0,2.345207879911715
CrystalLLM-no-sg,formula_Ba2PH_gen_5985_relaxed__1_relaxed.cif,0.99904704,-10.685516219123231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2PH_gen_5985_relaxed__1_relaxed.cif,-0.8425201,Ba2PH_gen_5985_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba8TlPd3I4_gen_10654_relaxed__1_relaxed.cif,0.99962485,-1.417860512205897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8TlPd3I4_gen_10654_relaxed__1_relaxed.cif,-0.8488873,Ba8TlPd3I4_gen_10654_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Al3Pd5_gen_477_relaxed__1_relaxed.cif,0.00056939945,-3.3117350789162803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Pd5_gen_477_relaxed__1_relaxed.cif,-0.575502,Al3Pd5_gen_477_relaxed__1,3.75,2.331844763272204
CrystalLLM-no-sg,formula_AgPd_gen_9145_relaxed__1_relaxed.cif,-0.0004605204,-1.620415282287282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgPd_gen_9145_relaxed__1_relaxed.cif,0.008478835,AgPd_gen_9145_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ba6NaIr2I_gen_8803_relaxed__1_relaxed.cif,-0.0009451173,-1.3284932737090456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6NaIr2I_gen_8803_relaxed__1_relaxed.cif,-0.4552356,Ba6NaIr2I_gen_8803_relaxed__1,2.2,1.469693845669907
CrystalLLM-no-sg,formula_Ba(Na2P)2_gen_7902_relaxed__1_relaxed.cif,0.99898946,-1.1936204185561736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(Na2P)2_gen_7902_relaxed__1_relaxed.cif,-0.5561303,Ba(Na2P)2_gen_7902_relaxed__1,3.142857142857143,1.6413036132965795
CrystalLLM-no-sg,formula_BaZn2Au3_gen_7025_relaxed__1_relaxed.cif,-0.0011081398,-1.100182086750937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZn2Au3_gen_7025_relaxed__1_relaxed.cif,-0.5385018,BaZn2Au3_gen_7025_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_Ba2InSnO5_gen_11327_relaxed__1_relaxed.cif,0.003477499,-4.339381796920159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2InSnO5_gen_11327_relaxed__1_relaxed.cif,-2.314426,Ba2InSnO5_gen_11327_relaxed__1,2.2222222222222223,1.314684396244359
CrystalLLM-no-sg,formula_AlTl2F6_gen_5451_relaxed__1_relaxed.cif,1.0018783,-2.683407800822432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlTl2F6_gen_5451_relaxed__1_relaxed.cif,-2.901661,AlTl2F6_gen_5451_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-no-sg,formula_Ba2Te5Au3_gen_2604_relaxed__1_relaxed.cif,0.00064522773,-1.3399396992107904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Te5Au3_gen_2604_relaxed__1_relaxed.cif,-0.85783136,Ba2Te5Au3_gen_2604_relaxed__1,3.0,2.32379000772445
CrystalLLM-no-sg,formula_Ba3Ca3TeS8_gen_1115_relaxed__1_relaxed.cif,0.9990305,-3.990868555645554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Ca3TeS8_gen_1115_relaxed__1_relaxed.cif,-1.4713427,Ba3Ca3TeS8_gen_1115_relaxed__1,3.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Ba2ZnCd3Au4_gen_6530_relaxed__1_relaxed.cif,-0.00041302666,-0.7700015747133516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2ZnCd3Au4_gen_6530_relaxed__1_relaxed.cif,-0.421088,Ba2ZnCd3Au4_gen_6530_relaxed__1,6.0,1.8586407545691703
CrystalLLM-no-sg,formula_BaNaBi_gen_883_relaxed__1_relaxed.cif,0.9989604,-0.2941008521770185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNaBi_gen_883_relaxed__1_relaxed.cif,-0.6862047,BaNaBi_gen_883_relaxed__1,2.2222222222222223,0.41573970964154905
CrystalLLM-no-sg,formula_Ba3As5Au2_gen_2140_relaxed__1_relaxed.cif,-0.00036548078,-0.6322089340752572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3As5Au2_gen_2140_relaxed__1_relaxed.cif,-0.5358218,Ba3As5Au2_gen_2140_relaxed__1,3.4285714285714284,2.9692299558323607
CrystalLLM-no-sg,formula_Ca2Ga6Ir_gen_2299_relaxed__1_relaxed.cif,-0.0008553788,-0.062490342515257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Ga6Ir_gen_2299_relaxed__1_relaxed.cif,-0.58704215,Ca2Ga6Ir_gen_2299_relaxed__1,6.0,5.176871642217914
CrystalLLM-no-sg,formula_Al12Ga6Sn_gen_6678_relaxed__1_relaxed.cif,0.0011205338,-1.0803038858889302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al12Ga6Sn_gen_6678_relaxed__1_relaxed.cif,-0.042018652,Al12Ga6Sn_gen_6678_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_AlIn2AgSe4_gen_1633_relaxed__1_relaxed.cif,0.0026614442,-1.950225335879883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlIn2AgSe4_gen_1633_relaxed__1_relaxed.cif,-0.46494117,AlIn2AgSe4_gen_1633_relaxed__1,2.5,1.7320508075688772
CrystalLLM-no-sg,formula_BaSr2Mg_gen_6465_relaxed__1_relaxed.cif,-0.0025992058,-8.19933969707953e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr2Mg_gen_6465_relaxed__1_relaxed.cif,-0.07050962,BaSr2Mg_gen_6465_relaxed__1,5.4,5.043808085167397
CrystalLLM-no-sg,formula_Ba2PdI_gen_3073_relaxed__1_relaxed.cif,-7.2680414e-06,-5.069962306591168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2PdI_gen_3073_relaxed__1_relaxed.cif,-1.0981158,Ba2PdI_gen_3073_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Be2HgBr8_gen_7370_relaxed__1_relaxed.cif,0.9994445,-0.0913215230059275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2HgBr8_gen_7370_relaxed__1_relaxed.cif,-0.91016376,Be2HgBr8_gen_7370_relaxed__1,1.6363636363636365,0.77138921583987
CrystalLLM-no-sg,formula_BaZn3Pt_gen_20_relaxed__1_relaxed.cif,0.00010570884,-0.0301947827503342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZn3Pt_gen_20_relaxed__1_relaxed.cif,-0.5077952,BaZn3Pt_gen_20_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_AlGe2AsSe5_gen_11208_relaxed__1_relaxed.cif,0.9910718,-0.1879417417454644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlGe2AsSe5_gen_11208_relaxed__1_relaxed.cif,-0.46731237,AlGe2AsSe5_gen_11208_relaxed__1,3.0,0.8660254037844386
CrystalLLM-no-sg,formula_Ba2Ga2AsAu2_gen_5761_relaxed__1_relaxed.cif,-0.0008886084,-6.311287124294759e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Ga2AsAu2_gen_5761_relaxed__1_relaxed.cif,-0.6836035,Ba2Ga2AsAu2_gen_5761_relaxed__1,3.3333333333333335,2.0548046676563256
CrystalLLM-no-sg,formula_Ba11Sr3(TlHg)3_gen_8546_relaxed__1_relaxed.cif,-0.0011828169,-0.0519043654371177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba11Sr3(TlHg)3_gen_8546_relaxed__1_relaxed.cif,-0.5373689,Ba11Sr3(TlHg)3_gen_8546_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_Ba12NaIn7_gen_2662_relaxed__1_relaxed.cif,-0.0008720197,-0.052789341052233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba12NaIn7_gen_2662_relaxed__1_relaxed.cif,-0.350369,Ba12NaIn7_gen_2662_relaxed__1,7.846153846153846,3.8798523732056904
CrystalLLM-no-sg,formula_Ba2GaPdO6_gen_10108_relaxed__1_relaxed.cif,0.99754405,-1.2011826360222204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2GaPdO6_gen_10108_relaxed__1_relaxed.cif,-1.6793475,Ba2GaPdO6_gen_10108_relaxed__1,2.4,2.33238075793812
CrystalLLM-no-sg,formula_BaPd2PbF8_gen_2832_relaxed__1_relaxed.cif,1.0031801,-0.6592037823346577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPd2PbF8_gen_2832_relaxed__1_relaxed.cif,-2.3725898,BaPd2PbF8_gen_2832_relaxed__1,2.4285714285714284,2.1618208500602223
CrystalLLM-no-sg,formula_Ba12Pt5O2_gen_2128_relaxed__1_relaxed.cif,-0.0012215413,-0.9098662944186952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba12Pt5O2_gen_2128_relaxed__1_relaxed.cif,-1.353511,Ba12Pt5O2_gen_2128_relaxed__1,3.6666666666666665,1.972026594366539
CrystalLLM-no-sg,formula_BaGa2Rh_gen_11242_relaxed__1_relaxed.cif,-0.00065524876,-2.503154646548583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGa2Rh_gen_11242_relaxed__1_relaxed.cif,0.18728167,BaGa2Rh_gen_11242_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba8Bi3PI4_gen_11157_relaxed__1_relaxed.cif,0.9996605,-0.0945252702646097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8Bi3PI4_gen_11157_relaxed__1_relaxed.cif,-1.3968236,Ba8Bi3PI4_gen_11157_relaxed__1,3.7777777777777777,2.57240820062005
CrystalLLM-no-sg,formula_BaZn4_gen_7977_relaxed__1_relaxed.cif,-0.0020019189,-1.2229252425342914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZn4_gen_7977_relaxed__1_relaxed.cif,-0.19726323,BaZn4_gen_7977_relaxed__1,6.0,3.0983866769659336
CrystalLLM-no-sg,formula_BaPt_gen_10753_relaxed__1_relaxed.cif,-0.00078684464,6.003096388751698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPt_gen_10753_relaxed__1_relaxed.cif,-0.7132125,BaPt_gen_10753_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaCoGe_gen_3252_relaxed__1_relaxed.cif,0.00025112927,-7.184791008670156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCoGe_gen_3252_relaxed__1_relaxed.cif,-0.37396914,BaCoGe_gen_3252_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_BaSrDySbO6_gen_8895_relaxed__1_relaxed.cif,0.99859846,-0.1854819974878456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrDySbO6_gen_8895_relaxed__1_relaxed.cif,-2.6712737,BaSrDySbO6_gen_8895_relaxed__1,2.5,1.8027756377319946
CrystalLLM-no-sg,formula_AlCuRh2_gen_5497_relaxed__1_relaxed.cif,-0.000106066465,3.642435018232484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCuRh2_gen_5497_relaxed__1_relaxed.cif,-0.5537628,AlCuRh2_gen_5497_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba3Sr2Ca2Nd5Pt8_gen_11756_relaxed__1_relaxed.cif,-0.0009415969,-0.8577823209378481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Sr2Ca2Nd5Pt8_gen_11756_relaxed__1_relaxed.cif,-0.75143456,Ba3Sr2Ca2Nd5Pt8_gen_11756_relaxed__1,5.0,2.309401076758503
CrystalLLM-no-sg,formula_BaAgAu_gen_8459_relaxed__1_relaxed.cif,-0.0002451688,-5.7305240258000644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAgAu_gen_8459_relaxed__1_relaxed.cif,-0.56285965,BaAgAu_gen_8459_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_B2O3_gen_10177_relaxed__1_relaxed.cif,0.99961996,-1.2639153132703584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_B2O3_gen_10177_relaxed__1_relaxed.cif,-2.4635124,B2O3_gen_10177_relaxed__1,2.3636363636363638,0.48104569292083466
CrystalLLM-no-sg,formula_AgHgAu2_gen_5916_relaxed__1_relaxed.cif,-0.00017570332,-0.5499227297356738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgHgAu2_gen_5916_relaxed__1_relaxed.cif,0.0063539594,AgHgAu2_gen_5916_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_AsPd5Pb2_gen_1763_relaxed__1_relaxed.cif,-0.00047447532,-1.4401029746620615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsPd5Pb2_gen_1763_relaxed__1_relaxed.cif,-0.16343296,AsPd5Pb2_gen_1763_relaxed__1,7.0,1.7320508075688772
CrystalLLM-no-sg,formula_BaHg2Te4O13_gen_11523_relaxed__1_relaxed.cif,0.9970739,-0.251551799595725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaHg2Te4O13_gen_11523_relaxed__1_relaxed.cif,-1.1387209,BaHg2Te4O13_gen_11523_relaxed__1,1.736842105263158,1.2070889411768124
CrystalLLM-no-sg,formula_Ba2BiAs2_gen_9986_relaxed__1_relaxed.cif,-0.0015982911,-4.689388691578753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2BiAs2_gen_9986_relaxed__1_relaxed.cif,-0.8114928,Ba2BiAs2_gen_9986_relaxed__1,5.6,3.2
CrystalLLM-no-sg,formula_BiCl7_gen_11571_relaxed__1_relaxed.cif,0.9437704,-3.4735043325524098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiCl7_gen_11571_relaxed__1_relaxed.cif,-0.92138124,BiCl7_gen_11571_relaxed__1,3.0,1.3228756555322954
CrystalLLM-no-sg,formula_Ca(YMg)2_gen_10150_relaxed__1_relaxed.cif,-0.0035640076,-3.870027129724189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca(YMg)2_gen_10150_relaxed__1_relaxed.cif,0.73762715,Ca(YMg)2_gen_10150_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_BiPtAu3_gen_7882_relaxed__1_relaxed.cif,-0.0010417365,-1.416693919411921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiPtAu3_gen_7882_relaxed__1_relaxed.cif,-0.04362148,BiPtAu3_gen_7882_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_BaAlSn2Se5_gen_530_relaxed__1_relaxed.cif,1.0002204,-8.513322474543353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAlSn2Se5_gen_530_relaxed__1_relaxed.cif,-1.2247572,BaAlSn2Se5_gen_530_relaxed__1,3.0,1.247219128924647
CrystalLLM-no-sg,formula_Ba2CdPbO4_gen_492_relaxed__1_relaxed.cif,-0.0005896166,-3.5640021671060174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CdPbO4_gen_492_relaxed__1_relaxed.cif,-2.1277156,Ba2CdPbO4_gen_492_relaxed__1,3.5,2.7386127875258306
CrystalLLM-no-sg,formula_Ba2Li7Mg4_gen_5989_relaxed__1_relaxed.cif,-0.0021314286,-1.4570691040447856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Li7Mg4_gen_5989_relaxed__1_relaxed.cif,0.03606896,Ba2Li7Mg4_gen_5989_relaxed__1,5.166666666666667,2.4094720491334933
CrystalLLM-no-sg,formula_Ba2Li2CaDyCl12_gen_5253_relaxed__1_relaxed.cif,1.0012105,-1.170379557363722e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Li2CaDyCl12_gen_5253_relaxed__1_relaxed.cif,-2.5840402,Ba2Li2CaDyCl12_gen_5253_relaxed__1,3.125,1.996089927833914
CrystalLLM-no-sg,formula_B2Rh3_gen_6148_relaxed__1_relaxed.cif,-0.0017712973,-3.8953070457587966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_B2Rh3_gen_6148_relaxed__1_relaxed.cif,-0.3534708,B2Rh3_gen_6148_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Ba(Ag2Ge)2_gen_10082_relaxed__1_relaxed.cif,0.0009783842,-2.5572800768619435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(Ag2Ge)2_gen_10082_relaxed__1_relaxed.cif,0.2917383,Ba(Ag2Ge)2_gen_10082_relaxed__1,5.0,5.809475019311125
CrystalLLM-no-sg,formula_Bi12Pt5_gen_951_relaxed__1_relaxed.cif,-0.00024709478,-5.515898607993492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi12Pt5_gen_951_relaxed__1_relaxed.cif,-0.22726028,Bi12Pt5_gen_951_relaxed__1,4.266666666666667,2.4073960113690385
CrystalLLM-no-sg,formula_Ba2Sr_gen_6289_relaxed__1_relaxed.cif,-0.0016031116,-3.827830867178493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sr_gen_6289_relaxed__1_relaxed.cif,-0.30831587,Ba2Sr_gen_6289_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_AlCdAu2_gen_4579_relaxed__1_relaxed.cif,5.6505203e-05,-0.3143793770838413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCdAu2_gen_4579_relaxed__1_relaxed.cif,-0.31995195,AlCdAu2_gen_4579_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_BaMgF6_gen_789_relaxed__1_relaxed.cif,1.0008744,-5.43335231871925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaMgF6_gen_789_relaxed__1_relaxed.cif,-2.8096232,BaMgF6_gen_789_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Ba2HgHPd_gen_5420_relaxed__1_relaxed.cif,-0.0011200756,-12.119805448543772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2HgHPd_gen_5420_relaxed__1_relaxed.cif,-0.49460742,Ba2HgHPd_gen_5420_relaxed__1,7.428571428571429,0.4948716593053935
CrystalLLM-no-sg,formula_Ca2CeYS4_gen_2362_relaxed__1_relaxed.cif,-0.0033750087,-9.818782917670573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2CeYS4_gen_2362_relaxed__1_relaxed.cif,-2.326824,Ca2CeYS4_gen_2362_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba2CaLaTe3O11_gen_2228_relaxed__1_relaxed.cif,0.9987923,-0.754908574087088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CaLaTe3O11_gen_2228_relaxed__1_relaxed.cif,-2.241182,Ba2CaLaTe3O11_gen_2228_relaxed__1,2.0526315789473686,1.5034586165353367
CrystalLLM-no-sg,formula_AgSe_gen_4476_relaxed__1_relaxed.cif,0.00081580505,-0.7012454146964459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSe_gen_4476_relaxed__1_relaxed.cif,-0.04563217,AgSe_gen_4476_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_BaCaCuCl5_gen_11955_relaxed__1_relaxed.cif,1.0016724,-0.9173734525382904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCaCuCl5_gen_11955_relaxed__1_relaxed.cif,-2.3069673,BaCaCuCl5_gen_11955_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_Ba3Ag_gen_6869_relaxed__1_relaxed.cif,-0.0014358759,-1.684225878300844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Ag_gen_6869_relaxed__1_relaxed.cif,-0.043382496,Ba3Ag_gen_6869_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2Tl6Ga_gen_1783_relaxed__1_relaxed.cif,-0.0011235848,-1.0260921335010782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Tl6Ga_gen_1783_relaxed__1_relaxed.cif,-0.24554525,Ba2Tl6Ga_gen_1783_relaxed__1,3.5,1.5
CrystalLLM-no-sg,formula_Bi5Ir4Se3_gen_11975_relaxed__1_relaxed.cif,-0.00029163808,-1.9000048202808928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi5Ir4Se3_gen_11975_relaxed__1_relaxed.cif,0.028197303,Bi5Ir4Se3_gen_11975_relaxed__1,5.333333333333333,1.49071198499986
CrystalLLM-no-sg,formula_Bi15Au2_gen_185_relaxed__1_relaxed.cif,0.0029740855,-0.0497087829778052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi15Au2_gen_185_relaxed__1_relaxed.cif,-0.10131963,Bi15Au2_gen_185_relaxed__1,3.3333333333333335,1.885618083164127
CrystalLLM-no-sg,formula_AsPtPb_gen_8740_relaxed__1_relaxed.cif,4.3720007e-05,-1.3258472403277786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsPtPb_gen_8740_relaxed__1_relaxed.cif,-0.222929,AsPtPb_gen_8740_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_BaHo2ZnS5_gen_9882_relaxed__1_relaxed.cif,1.0013031,-2.7833557180282384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaHo2ZnS5_gen_9882_relaxed__1_relaxed.cif,-2.0468705,BaHo2ZnS5_gen_9882_relaxed__1,3.111111111111111,0.7370277311900889
CrystalLLM-no-sg,formula_BaBiSb2S_gen_11878_relaxed__1_relaxed.cif,0.0006312914,-2.472972603220747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaBiSb2S_gen_11878_relaxed__1_relaxed.cif,-0.6459657,BaBiSb2S_gen_11878_relaxed__1,5.8,2.227105745132009
CrystalLLM-no-sg,formula_Ag2H3Pd7_gen_2117_relaxed__1_relaxed.cif,-0.0010293797,-21.468338323860426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2H3Pd7_gen_2117_relaxed__1_relaxed.cif,0.33707544,Ag2H3Pd7_gen_2117_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_AlFe2_gen_1224_relaxed__1_relaxed.cif,-6.8273395e-05,-1.635713994579212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlFe2_gen_1224_relaxed__1_relaxed.cif,-0.2250317,AlFe2_gen_1224_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_AgSnSbPd_gen_8997_relaxed__1_relaxed.cif,-0.00078169256,-0.8112385264979387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSnSbPd_gen_8997_relaxed__1_relaxed.cif,-0.32533965,AgSnSbPd_gen_8997_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Ba3Au_gen_9241_relaxed__1_relaxed.cif,-0.0005876906,-1.3083589232227302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Au_gen_9241_relaxed__1_relaxed.cif,-0.28779614,Ba3Au_gen_9241_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaSr(RuN3)2_gen_1403_relaxed__1_relaxed.cif,0.002046682,-2.3736299723698682e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr(RuN3)2_gen_1403_relaxed__1_relaxed.cif,0.0279959,BaSr(RuN3)2_gen_1403_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_Ag2PdPtCl8_gen_2071_relaxed__1_relaxed.cif,1.0017445,-1.3998140735363642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2PdPtCl8_gen_2071_relaxed__1_relaxed.cif,-0.8428284,Ag2PdPtCl8_gen_2071_relaxed__1,2.3333333333333335,1.6499158227686108
CrystalLLM-no-sg,formula_Ca2As_gen_10195_relaxed__1_relaxed.cif,0.99746954,-1.3004027173318348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2As_gen_10195_relaxed__1_relaxed.cif,-1.0832899,Ca2As_gen_10195_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ag3Hg5F10_gen_3868_relaxed__1_relaxed.cif,1.0020349,-0.0593659012098729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3Hg5F10_gen_3868_relaxed__1_relaxed.cif,-1.4599348,Ag3Hg5F10_gen_3868_relaxed__1,3.3333333333333335,1.2018504251546631
CrystalLLM-no-sg,formula_Ba8P3HCl4_gen_765_relaxed__1_relaxed.cif,1.0013235,-30.11186052842452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8P3HCl4_gen_765_relaxed__1_relaxed.cif,-1.1346003,Ba8P3HCl4_gen_765_relaxed__1,3.6923076923076925,1.8557443202792028
CrystalLLM-no-sg,formula_Ba3Pt2_gen_4849_relaxed__1_relaxed.cif,-1.180172e-05,-1.034614678687924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Pt2_gen_4849_relaxed__1_relaxed.cif,-0.6531642,Ba3Pt2_gen_4849_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_BaLa3(HN2)2_gen_3665_relaxed__1_relaxed.cif,0.00036019087,-21.624440722762227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLa3(HN2)2_gen_3665_relaxed__1_relaxed.cif,-1.0249728,BaLa3(HN2)2_gen_3665_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_Ag2Pd2F11_gen_9297_relaxed__1_relaxed.cif,-0.0009268299,-1.2936095576127453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2Pd2F11_gen_9297_relaxed__1_relaxed.cif,-1.6006545,Ag2Pd2F11_gen_9297_relaxed__1,2.2666666666666666,1.6110727964792764
CrystalLLM-no-sg,formula_Al3Ga(S3Br)2_gen_7049_relaxed__1_relaxed.cif,0.9928353,-3.318269784277045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Ga(S3Br)2_gen_7049_relaxed__1_relaxed.cif,-0.9930079,Al3Ga(S3Br)2_gen_7049_relaxed__1,3.4,1.624807680927192
CrystalLLM-no-sg,formula_BaCO3_gen_7132_relaxed__1_relaxed.cif,0.9986131,-6.243170168554094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCO3_gen_7132_relaxed__1_relaxed.cif,-2.6613696,BaCO3_gen_7132_relaxed__1,2.6,2.3748684174075834
CrystalLLM-no-sg,formula_Ba5(Sn4Pd)3_gen_2918_relaxed__1_relaxed.cif,0.00093255565,-2.38195364656218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5(Sn4Pd)3_gen_2918_relaxed__1_relaxed.cif,-0.36260122,Ba5(Sn4Pd)3_gen_2918_relaxed__1,4.0,2.70801280154532
CrystalLLM-no-sg,formula_Ba3CdAs5_gen_3806_relaxed__1_relaxed.cif,-0.0012356602,-5.153980168905459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3CdAs5_gen_3806_relaxed__1_relaxed.cif,-0.68636894,Ba3CdAs5_gen_3806_relaxed__1,4.666666666666667,2.9814239699997196
CrystalLLM-no-sg,formula_Ba6HgAs2Br3_gen_3132_relaxed__1_relaxed.cif,0.0021992885,-0.5834546491665898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6HgAs2Br3_gen_3132_relaxed__1_relaxed.cif,-1.6112293,Ba6HgAs2Br3_gen_3132_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba3InGe_gen_4809_relaxed__1_relaxed.cif,0.0009197295,-2.4609562824015696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3InGe_gen_4809_relaxed__1_relaxed.cif,-0.46202713,Ba3InGe_gen_4809_relaxed__1,4.0,2.5298221281347035
CrystalLLM-no-sg,formula_Bi2F9_gen_10823_relaxed__1_relaxed.cif,0.0075142346,-4.341122524931183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi2F9_gen_10823_relaxed__1_relaxed.cif,-2.1291008,Bi2F9_gen_10823_relaxed__1,5.454545454545454,1.1570838237598051
CrystalLLM-no-sg,formula_Au2Br3Cl5_gen_3747_relaxed__1_relaxed.cif,0.9974123,-0.1703183287902743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Au2Br3Cl5_gen_3747_relaxed__1_relaxed.cif,-0.68282485,Au2Br3Cl5_gen_3747_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Ba2CaTbSe4_gen_10353_relaxed__1_relaxed.cif,1.0008101,-0.9339953175533476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CaTbSe4_gen_10353_relaxed__1_relaxed.cif,-1.9599795,Ba2CaTbSe4_gen_10353_relaxed__1,3.0,1.3228756555322954
CrystalLLM-no-sg,formula_Bi3(Pd2Pt)2_gen_8324_relaxed__1_relaxed.cif,-0.0014080703,-7.69186324816545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi3(Pd2Pt)2_gen_8324_relaxed__1_relaxed.cif,-0.26631474,Bi3(Pd2Pt)2_gen_8324_relaxed__1,8.285714285714286,1.2777531299998797
CrystalLLM-no-sg,formula_Ba2HPt_gen_11046_relaxed__1_relaxed.cif,-0.00028228387,-8.535680122238666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2HPt_gen_11046_relaxed__1_relaxed.cif,-0.63628757,Ba2HPt_gen_11046_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba2LiAl3Ga4_gen_6224_relaxed__1_relaxed.cif,-0.0010406524,-2.8226453909316302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiAl3Ga4_gen_6224_relaxed__1_relaxed.cif,-0.25817293,Ba2LiAl3Ga4_gen_6224_relaxed__1,4.166666666666667,3.2360813064912666
CrystalLLM-no-sg,formula_BaCd2In_gen_6417_relaxed__1_relaxed.cif,-0.001959741,-0.573857474467083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCd2In_gen_6417_relaxed__1_relaxed.cif,-0.3573089,BaCd2In_gen_6417_relaxed__1,5.75,3.6314597615834874
CrystalLLM-no-sg,formula_BaHg2Pd_gen_5724_relaxed__1_relaxed.cif,-0.00018139184,-1.883336213156076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaHg2Pd_gen_5724_relaxed__1_relaxed.cif,-0.37650114,BaHg2Pd_gen_5724_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_AgTeO4_gen_1102_relaxed__1_relaxed.cif,0.001280766,-0.2600074786690714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgTeO4_gen_1102_relaxed__1_relaxed.cif,-0.8428167,AgTeO4_gen_1102_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ba2CaMg_gen_451_relaxed__1_relaxed.cif,-0.002786968,-0.9296717196139872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CaMg_gen_451_relaxed__1_relaxed.cif,0.009485304,Ba2CaMg_gen_451_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca2GaCu_gen_792_relaxed__1_relaxed.cif,-0.0011633858,-1.1530736630475855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2GaCu_gen_792_relaxed__1_relaxed.cif,-0.31502223,Ca2GaCu_gen_792_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_Al2Cr_gen_3944_relaxed__1_relaxed.cif,0.0009091683,-2.700829744365874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Cr_gen_3944_relaxed__1_relaxed.cif,-0.08144916,Al2Cr_gen_3944_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-no-sg,formula_Ba4NdNi3O10_gen_7706_relaxed__1_relaxed.cif,1.0003693,-0.3133581576536927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4NdNi3O10_gen_7706_relaxed__1_relaxed.cif,-1.7006102,Ba4NdNi3O10_gen_7706_relaxed__1,2.3,1.4866068747318506
CrystalLLM-no-sg,formula_Ba3NaPt_gen_1600_relaxed__1_relaxed.cif,-0.003209006,-5.604022605680522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3NaPt_gen_1600_relaxed__1_relaxed.cif,-0.36534345,Ba3NaPt_gen_1600_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Be2GaPd2_gen_2086_relaxed__1_relaxed.cif,-0.0001944825,-2.099645266033337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2GaPd2_gen_2086_relaxed__1_relaxed.cif,-0.5164723,Be2GaPd2_gen_2086_relaxed__1,6.4,1.9595917942265426
CrystalLLM-no-sg,formula_Bi2AuBr_gen_3886_relaxed__1_relaxed.cif,0.98849607,-1.78855263041083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi2AuBr_gen_3886_relaxed__1_relaxed.cif,0.033806324,Bi2AuBr_gen_3886_relaxed__1,7.0,3.605551275463989
CrystalLLM-no-sg,formula_BaSr2Ag_gen_7812_relaxed__1_relaxed.cif,-0.0016157404,-0.9633916373617232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr2Ag_gen_7812_relaxed__1_relaxed.cif,-0.17652693,BaSr2Ag_gen_7812_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_Ba5Sr_gen_11413_relaxed__1_relaxed.cif,-0.0019427389,-5.5068345322740856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Sr_gen_11413_relaxed__1_relaxed.cif,-0.07685953,Ba5Sr_gen_11413_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba4SrAu_gen_1326_relaxed__1_relaxed.cif,-0.00076289475,-0.0908131081485439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4SrAu_gen_1326_relaxed__1_relaxed.cif,-0.346748,Ba4SrAu_gen_1326_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_BaCe2BeN5_gen_2142_relaxed__1_relaxed.cif,0.9993881,-0.89252589569832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCe2BeN5_gen_2142_relaxed__1_relaxed.cif,-1.2848365,BaCe2BeN5_gen_2142_relaxed__1,2.5555555555555554,1.7708197167232473
CrystalLLM-no-sg,formula_Ba2InGaPd6_gen_10344_relaxed__1_relaxed.cif,-0.00050900877,-1.1974695754936562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2InGaPd6_gen_10344_relaxed__1_relaxed.cif,-0.6144841,Ba2InGaPd6_gen_10344_relaxed__1,4.4,4.476605857119878
CrystalLLM-no-sg,formula_BaSn3Hg_gen_9412_relaxed__1_relaxed.cif,0.00020330027,-0.9158625376263536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSn3Hg_gen_9412_relaxed__1_relaxed.cif,-0.4131899,BaSn3Hg_gen_9412_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_BaTmMnSe6_gen_10310_relaxed__1_relaxed.cif,1.00075,-0.5348471001411085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTmMnSe6_gen_10310_relaxed__1_relaxed.cif,-1.4800708,BaTmMnSe6_gen_10310_relaxed__1,3.125,2.8034576865007255
CrystalLLM-no-sg,formula_BaAuC2O7_gen_10717_relaxed__1_relaxed.cif,0.99462163,-26.603983927322226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAuC2O7_gen_10717_relaxed__1_relaxed.cif,-0.5570562,BaAuC2O7_gen_10717_relaxed__1,5.8,5.963220606350229
CrystalLLM-no-sg,formula_Ba3TaO6_gen_5443_relaxed__1_relaxed.cif,-0.00034096465,-8.569368052231658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3TaO6_gen_5443_relaxed__1_relaxed.cif,-2.1373773,Ba3TaO6_gen_5443_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba(Ge3Pt2)2_gen_2895_relaxed__1_relaxed.cif,0.00023579597,-0.8130530857888374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(Ge3Pt2)2_gen_2895_relaxed__1_relaxed.cif,-0.48222667,Ba(Ge3Pt2)2_gen_2895_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_BaLiAsO4_gen_11211_relaxed__1_relaxed.cif,0.98504245,-1.6922956340928468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiAsO4_gen_11211_relaxed__1_relaxed.cif,-2.5206883,BaLiAsO4_gen_11211_relaxed__1,2.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Ba3YSO3_gen_3215_relaxed__1_relaxed.cif,-0.0034488402,-7.958100187030355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3YSO3_gen_3215_relaxed__1_relaxed.cif,-2.5362926,Ba3YSO3_gen_3215_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba2NaIn3Sn4_gen_11023_relaxed__1_relaxed.cif,-0.00039010122,-0.4894468390861481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2NaIn3Sn4_gen_11023_relaxed__1_relaxed.cif,-0.42431223,Ba2NaIn3Sn4_gen_11023_relaxed__1,6.222222222222222,4.210510071443648
CrystalLLM-no-sg,formula_Ba(Ca2Pd)3_gen_3773_relaxed__1_relaxed.cif,-0.0016570985,-0.1510902300590889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(Ca2Pd)3_gen_3773_relaxed__1_relaxed.cif,-0.44247058,Ba(Ca2Pd)3_gen_3773_relaxed__1,1.75,0.82915619758885
CrystalLLM-no-sg,formula_BaHg_gen_4065_relaxed__1_relaxed.cif,-0.0012295842,-6.264280200819595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaHg_gen_4065_relaxed__1_relaxed.cif,-0.52219975,BaHg_gen_4065_relaxed__1,8.0,1.0
CrystalLLM-no-sg,formula_BaSr2Cd_gen_5247_relaxed__1_relaxed.cif,-0.0022394732,-1.3897839666252243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr2Cd_gen_5247_relaxed__1_relaxed.cif,-0.06873619,BaSr2Cd_gen_5247_relaxed__1,3.2,0.9797958971132712
CrystalLLM-no-sg,formula_Ba3Ca_gen_7612_relaxed__1_relaxed.cif,-0.0016594045,7.582751017103897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Ca_gen_7612_relaxed__1_relaxed.cif,-0.05875723,Ba3Ca_gen_7612_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2AgPdN_gen_10858_relaxed__1_relaxed.cif,-0.000110860914,-1.513899187273508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2AgPdN_gen_10858_relaxed__1_relaxed.cif,-0.011106357,Ba2AgPdN_gen_10858_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Ba2LiMgZn_gen_5708_relaxed__1_relaxed.cif,0.008541405,-3.192177986884125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiMgZn_gen_5708_relaxed__1_relaxed.cif,-0.061761923,Ba2LiMgZn_gen_5708_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_BeNi3_gen_5071_relaxed__1_relaxed.cif,-0.0008578971,4.344263077408758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeNi3_gen_5071_relaxed__1_relaxed.cif,-0.15421481,BeNi3_gen_5071_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba3Bi5(PdPt)6_gen_3436_relaxed__1_relaxed.cif,-0.0002584681,-1.1906004892592348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Bi5(PdPt)6_gen_3436_relaxed__1_relaxed.cif,-0.16092424,Ba3Bi5(PdPt)6_gen_3436_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ba2Pr2AgTe7_gen_2076_relaxed__1_relaxed.cif,-0.00083132833,-3.1811308694229106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Pr2AgTe7_gen_2076_relaxed__1_relaxed.cif,-0.8876014,Ba2Pr2AgTe7_gen_2076_relaxed__1,4.571428571428571,1.3997084244475304
CrystalLLM-no-sg,formula_Al3Ag7_gen_7238_relaxed__1_relaxed.cif,-0.00021599606,-2.8526580867906968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Ag7_gen_7238_relaxed__1_relaxed.cif,-0.033596054,Al3Ag7_gen_7238_relaxed__1,4.4,1.9595917942265426
CrystalLLM-no-sg,formula_Ba(TlS)3_gen_3518_relaxed__1_relaxed.cif,0.002296947,-1.1223182680016943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(TlS)3_gen_3518_relaxed__1_relaxed.cif,-1.0080578,Ba(TlS)3_gen_3518_relaxed__1,4.714285714285714,1.3850513878332371
CrystalLLM-no-sg,formula_AlVCu_gen_5245_relaxed__1_relaxed.cif,-0.00021664053,-4.627000700737865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlVCu_gen_5245_relaxed__1_relaxed.cif,0.33291927,AlVCu_gen_5245_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ba3BiTeSe_gen_8143_relaxed__1_relaxed.cif,0.99757576,-2.012905981035109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3BiTeSe_gen_8143_relaxed__1_relaxed.cif,-1.3708255,Ba3BiTeSe_gen_8143_relaxed__1,7.2,0.9797958971132713
CrystalLLM-no-sg,formula_Ba(AsPd)2_gen_2118_relaxed__1_relaxed.cif,-0.00040524453,-1.10091641503101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(AsPd)2_gen_2118_relaxed__1_relaxed.cif,-0.7367561,Ba(AsPd)2_gen_2118_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Ca2Hf(TlSe2)3_gen_4765_relaxed__1_relaxed.cif,0.9976994,4.358222181503672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Hf(TlSe2)3_gen_4765_relaxed__1_relaxed.cif,-1.3200854,Ca2Hf(TlSe2)3_gen_4765_relaxed__1,3.6666666666666665,1.5456030825826172
CrystalLLM-no-sg,formula_AlNi_gen_1021_relaxed__1_relaxed.cif,0.0007285364,-2.0954106400393905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlNi_gen_1021_relaxed__1_relaxed.cif,-0.6643323,AlNi_gen_1021_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba(ZnSn)2_gen_4154_relaxed__1_relaxed.cif,-0.0014633089,-0.8250241672490571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(ZnSn)2_gen_4154_relaxed__1_relaxed.cif,-0.39053416,Ba(ZnSn)2_gen_4154_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_Ca2GeAu7_gen_911_relaxed__1_relaxed.cif,-0.0002880618,-5.5884657751447443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2GeAu7_gen_911_relaxed__1_relaxed.cif,-0.5613965,Ca2GeAu7_gen_911_relaxed__1,5.75,1.7853571071357126
CrystalLLM-no-sg,formula_AsH(ClF3)2_gen_9829_relaxed__1_relaxed.cif,1.0000626,-31.335776901935937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsH(ClF3)2_gen_9829_relaxed__1_relaxed.cif,-1.5028043,AsH(ClF3)2_gen_9829_relaxed__1,3.0,1.5491933384829668
CrystalLLM-no-sg,formula_BaGaSe3_gen_1844_relaxed__1_relaxed.cif,0.99892974,-2.2531207710256287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGaSe3_gen_1844_relaxed__1_relaxed.cif,-1.1771014,BaGaSe3_gen_1844_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_BaTaS3_gen_611_relaxed__1_relaxed.cif,0.0021692626,-9.45878262980795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTaS3_gen_611_relaxed__1_relaxed.cif,-1.8479488,BaTaS3_gen_611_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_AgHg3_gen_7908_relaxed__1_relaxed.cif,-5.151704e-05,-0.4182647754437593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgHg3_gen_7908_relaxed__1_relaxed.cif,0.056949735,AgHg3_gen_7908_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaLi(EuI4)2_gen_5755_relaxed__1_relaxed.cif,0.99526787,-0.662480158803981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi(EuI4)2_gen_5755_relaxed__1_relaxed.cif,-1.6483127,BaLi(EuI4)2_gen_5755_relaxed__1,2.8333333333333335,1.2801909579781015
CrystalLLM-no-sg,formula_BaNa(LiAs)2_gen_8765_relaxed__1_relaxed.cif,-0.0019253828,-1.1710686044611214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNa(LiAs)2_gen_8765_relaxed__1_relaxed.cif,-0.41535023,BaNa(LiAs)2_gen_8765_relaxed__1,6.5,4.5
CrystalLLM-no-sg,formula_BeCuCl3_gen_897_relaxed__1_relaxed.cif,0.0004950613,-1.4561559499275094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeCuCl3_gen_897_relaxed__1_relaxed.cif,-1.2213587,BeCuCl3_gen_897_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-no-sg,formula_BeNiSnF6_gen_5083_relaxed__1_relaxed.cif,0.0026651844,-14.736363699682016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeNiSnF6_gen_5083_relaxed__1_relaxed.cif,-1.9192576,BeNiSnF6_gen_5083_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Be2Nb3Zn4Ru11_gen_8674_relaxed__1_relaxed.cif,0.00045353174,-6.6900749852998445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2Nb3Zn4Ru11_gen_8674_relaxed__1_relaxed.cif,-0.117842436,Be2Nb3Zn4Ru11_gen_8674_relaxed__1,7.833333333333333,4.058598553961973
CrystalLLM-no-sg,formula_BaBi_gen_7922_relaxed__1_relaxed.cif,-0.00082083046,-1.8342927330162595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaBi_gen_7922_relaxed__1_relaxed.cif,-0.88291216,BaBi_gen_7922_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaSb2Pb3_gen_2253_relaxed__1_relaxed.cif,-0.0008639172,-1.4125863567716508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSb2Pb3_gen_2253_relaxed__1_relaxed.cif,-0.39946073,BaSb2Pb3_gen_2253_relaxed__1,5.0,2.309401076758503
CrystalLLM-no-sg,formula_BaHg2PSe4_gen_8005_relaxed__1_relaxed.cif,-0.0024395585,-5.548276091610433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaHg2PSe4_gen_8005_relaxed__1_relaxed.cif,-0.34758067,BaHg2PSe4_gen_8005_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Ba2LiIn3Sn4_gen_6279_relaxed__1_relaxed.cif,0.0007074848,-0.0282426126831524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiIn3Sn4_gen_6279_relaxed__1_relaxed.cif,-0.49154982,Ba2LiIn3Sn4_gen_6279_relaxed__1,6.222222222222222,4.210510071443648
CrystalLLM-no-sg,formula_BaTlAgCl4_gen_11516_relaxed__1_relaxed.cif,1.0017495,-1.9805577856268788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTlAgCl4_gen_11516_relaxed__1_relaxed.cif,-1.9764546,BaTlAgCl4_gen_11516_relaxed__1,2.2,1.6
CrystalLLM-no-sg,formula_Ba8P3PtI4_gen_3904_relaxed__1_relaxed.cif,-0.0011010095,-0.2235848957995535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8P3PtI4_gen_3904_relaxed__1_relaxed.cif,-1.4843975,Ba8P3PtI4_gen_3904_relaxed__1,2.3,0.9
CrystalLLM-no-sg,formula_AsH2AuSe4_gen_7155_relaxed__1_relaxed.cif,0.07812576,-0.6901745542695606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsH2AuSe4_gen_7155_relaxed__1_relaxed.cif,-0.23805478,AsH2AuSe4_gen_7155_relaxed__1,2.25,1.479019945774904
CrystalLLM-no-sg,formula_Al4SiPd_gen_3378_relaxed__1_relaxed.cif,0.0011333041,-1.5347944568696814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al4SiPd_gen_3378_relaxed__1_relaxed.cif,-0.22095397,Al4SiPd_gen_3378_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2In6Hg3Bi_gen_4299_relaxed__1_relaxed.cif,-0.0007019192,-0.6889853445090882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2In6Hg3Bi_gen_4299_relaxed__1_relaxed.cif,-0.41316605,Ba2In6Hg3Bi_gen_4299_relaxed__1,4.555555555555555,1.7708197167232476
CrystalLLM-no-sg,formula_BaPr5TeSe5_gen_7573_relaxed__1_relaxed.cif,0.998886,-2.3995285501622963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPr5TeSe5_gen_7573_relaxed__1_relaxed.cif,-1.7507902,BaPr5TeSe5_gen_7573_relaxed__1,3.6,1.9078784028338918
CrystalLLM-no-sg,formula_Al7Os3_gen_1191_relaxed__1_relaxed.cif,7.3459e-05,-2.738785571260492e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al7Os3_gen_1191_relaxed__1_relaxed.cif,-0.47182247,Al7Os3_gen_1191_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_As4Rh7_gen_8055_relaxed__1_relaxed.cif,-0.001908794,-1.1530276868059244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As4Rh7_gen_8055_relaxed__1_relaxed.cif,-0.35425138,As4Rh7_gen_8055_relaxed__1,4.666666666666667,1.6996731711975948
CrystalLLM-no-sg,formula_BaSr3Pd_gen_10537_relaxed__1_relaxed.cif,-0.0022616237,-0.0096196481612138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr3Pd_gen_10537_relaxed__1_relaxed.cif,-0.3328734,BaSr3Pd_gen_10537_relaxed__1,4.2,3.059411708155671
CrystalLLM-no-sg,formula_BePbO2_gen_1781_relaxed__1_relaxed.cif,-0.002494283,-11.597472616925977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BePbO2_gen_1781_relaxed__1_relaxed.cif,-1.751057,BePbO2_gen_1781_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Ba(PRu)2_gen_812_relaxed__1_relaxed.cif,-0.0002886653,-2.213780672172049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(PRu)2_gen_812_relaxed__1_relaxed.cif,-0.6801454,Ba(PRu)2_gen_812_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Ba7Tl(HAu)2_gen_9611_relaxed__1_relaxed.cif,-0.0012572184,-1.6673006265913745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba7Tl(HAu)2_gen_9611_relaxed__1_relaxed.cif,-0.5467362,Ba7Tl(HAu)2_gen_9611_relaxed__1,2.1818181818181817,1.526623238522424
CrystalLLM-no-sg,formula_BaZn6Pd_gen_1475_relaxed__1_relaxed.cif,-0.0007744171,-0.9087224688093573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZn6Pd_gen_1475_relaxed__1_relaxed.cif,-0.30562204,BaZn6Pd_gen_1475_relaxed__1,6.0,2.29128784747792
CrystalLLM-no-sg,formula_Ag3PO4_gen_10666_relaxed__1_relaxed.cif,0.99959695,-0.4609771193783967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3PO4_gen_10666_relaxed__1_relaxed.cif,-1.4640925,Ag3PO4_gen_10666_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_BaZnPd_gen_5396_relaxed__1_relaxed.cif,-0.0012422726,-0.1956757636591365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZnPd_gen_5396_relaxed__1_relaxed.cif,-0.53784764,BaZnPd_gen_5396_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_BaOs2(RhO5)2_gen_1113_relaxed__1_relaxed.cif,-0.003668528,-2.788250968783507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaOs2(RhO5)2_gen_1113_relaxed__1_relaxed.cif,-1.402575,BaOs2(RhO5)2_gen_1113_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_AgSn_gen_8774_relaxed__1_relaxed.cif,-0.00049255416,-1.3488338276735772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSn_gen_8774_relaxed__1_relaxed.cif,0.032547295,AgSn_gen_8774_relaxed__1,6.5,0.5
CrystalLLM-no-sg,formula_Al3Cu2Pd3_gen_7964_relaxed__1_relaxed.cif,0.00032942742,-3.4247471789081736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Cu2Pd3_gen_7964_relaxed__1_relaxed.cif,-0.3963402,Al3Cu2Pd3_gen_7964_relaxed__1,6.0,2.756809750418044
CrystalLLM-no-sg,formula_Ba2Rh_gen_5722_relaxed__1_relaxed.cif,-0.001401484,-0.9924290451708428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Rh_gen_5722_relaxed__1_relaxed.cif,-0.056246325,Ba2Rh_gen_5722_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_AlN_gen_713_relaxed__1_relaxed.cif,0.0023176298,-17.726186181659912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlN_gen_713_relaxed__1_relaxed.cif,-0.46130314,AlN_gen_713_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaLaMgHg_gen_3206_relaxed__1_relaxed.cif,-0.0014468655,2.785278203186039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLaMgHg_gen_3206_relaxed__1_relaxed.cif,-0.33119476,BaLaMgHg_gen_3206_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ba9Ga8H_gen_2374_relaxed__1_relaxed.cif,-0.0009029694,-7.118799176671117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba9Ga8H_gen_2374_relaxed__1_relaxed.cif,-0.4182613,Ba9Ga8H_gen_2374_relaxed__1,4.48,1.2998461447417538
CrystalLLM-no-sg,formula_Ca2(AsS)3_gen_9686_relaxed__1_relaxed.cif,0.9989238,-5.784410792697796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2(AsS)3_gen_9686_relaxed__1_relaxed.cif,-1.0344318,Ca2(AsS)3_gen_9686_relaxed__1,4.25,1.479019945774904
CrystalLLM-no-sg,formula_AlGe(Sb2O5)2_gen_11709_relaxed__1_relaxed.cif,1.0009962,-0.2244056182616331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlGe(Sb2O5)2_gen_11709_relaxed__1_relaxed.cif,-1.8132198,AlGe(Sb2O5)2_gen_11709_relaxed__1,2.2777777777777777,1.1928283640879938
CrystalLLM-no-sg,formula_AgHg4_gen_3860_relaxed__1_relaxed.cif,0.0010784864,3.998438073164527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgHg4_gen_3860_relaxed__1_relaxed.cif,0.068693414,AgHg4_gen_3860_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_Ba(GaNi)2_gen_8130_relaxed__1_relaxed.cif,-0.00051090866,-1.6161334335968591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(GaNi)2_gen_8130_relaxed__1_relaxed.cif,0.27655306,Ba(GaNi)2_gen_8130_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_AgSnHg_gen_112_relaxed__1_relaxed.cif,-0.00020531937,-1.1631676278598249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSnHg_gen_112_relaxed__1_relaxed.cif,0.03535202,AgSnHg_gen_112_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_AgIF6_gen_311_relaxed__1_relaxed.cif,0.99897325,-2.733247126881057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgIF6_gen_311_relaxed__1_relaxed.cif,-1.6884593,AgIF6_gen_311_relaxed__1,1.75,1.6393596310755
CrystalLLM-no-sg,formula_Ba2CdHg14Pb_gen_6654_relaxed__1_relaxed.cif,-0.00086029246,-0.9336587304924914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CdHg14Pb_gen_6654_relaxed__1_relaxed.cif,-0.20514363,Ba2CdHg14Pb_gen_6654_relaxed__1,3.789473684210526,1.4355980733669322
CrystalLLM-no-sg,formula_BaZnRh2_gen_3939_relaxed__1_relaxed.cif,-0.0011372007,-2.6952052664261683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZnRh2_gen_3939_relaxed__1_relaxed.cif,-0.22604665,BaZnRh2_gen_3939_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_AlHPd3_gen_2262_relaxed__1_relaxed.cif,-0.00017297268,-21.913588451372814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlHPd3_gen_2262_relaxed__1_relaxed.cif,-0.52296114,AlHPd3_gen_2262_relaxed__1,1.6,0.8
CrystalLLM-no-sg,formula_BeRhAu_gen_4979_relaxed__1_relaxed.cif,-0.00027836487,-8.506875667478456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeRhAu_gen_4979_relaxed__1_relaxed.cif,0.1548627,BeRhAu_gen_4979_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_BSe3_gen_6837_relaxed__1_relaxed.cif,-0.00167251,-0.831469459438796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BSe3_gen_6837_relaxed__1_relaxed.cif,-0.16547668,BSe3_gen_6837_relaxed__1,1.5,0.8660254037844386
CrystalLLM-no-sg,formula_Ba2NaLiPt_gen_5348_relaxed__1_relaxed.cif,-0.0011070222,-3.436259447785067e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2NaLiPt_gen_5348_relaxed__1_relaxed.cif,-0.3627816,Ba2NaLiPt_gen_5348_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_AlGa(AgSe2)2_gen_8853_relaxed__1_relaxed.cif,0.99923193,-1.0702425482843922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlGa(AgSe2)2_gen_8853_relaxed__1_relaxed.cif,-0.50498354,AlGa(AgSe2)2_gen_8853_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Al6Ge2Pd_gen_10479_relaxed__1_relaxed.cif,0.0015965551,-4.784768421572404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al6Ge2Pd_gen_10479_relaxed__1_relaxed.cif,-0.19884932,Al6Ge2Pd_gen_10479_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Bi3Cl8_gen_7469_relaxed__1_relaxed.cif,1.0029362,-0.5475780109187262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi3Cl8_gen_7469_relaxed__1_relaxed.cif,-1.2925099,Bi3Cl8_gen_7469_relaxed__1,2.4,1.8547236990991405
CrystalLLM-no-sg,formula_Ca2Dy(TmTe2)3_gen_1537_relaxed__1_relaxed.cif,0.9993212,-0.6744489067468855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Dy(TmTe2)3_gen_1537_relaxed__1_relaxed.cif,-1.4758742,Ca2Dy(TmTe2)3_gen_1537_relaxed__1,3.5555555555555554,1.7069212773041351
CrystalLLM-no-sg,formula_BrCl_gen_10239_relaxed__1_relaxed.cif,-0.0011720173,-2.6560052898509285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BrCl_gen_10239_relaxed__1_relaxed.cif,-0.293072,BrCl_gen_10239_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_BaSrBS4_gen_7864_relaxed__1_relaxed.cif,1.0007783,-1.216716795396469e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrBS4_gen_7864_relaxed__1_relaxed.cif,-1.8094391,BaSrBS4_gen_7864_relaxed__1,3.2857142857142856,2.8642768079662035
CrystalLLM-no-sg,formula_BaSr5_gen_7925_relaxed__1_relaxed.cif,-0.0018148758,-0.2606522804457962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr5_gen_7925_relaxed__1_relaxed.cif,-0.0334363,BaSr5_gen_7925_relaxed__1,6.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_Ba3Pt_gen_7451_relaxed__1_relaxed.cif,-0.0005049929,-1.687919261608297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Pt_gen_7451_relaxed__1_relaxed.cif,-0.2935195,Ba3Pt_gen_7451_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_AgI4_gen_7672_relaxed__1_relaxed.cif,0.00037905574,-1.9358933214033125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgI4_gen_7672_relaxed__1_relaxed.cif,-0.039980263,AgI4_gen_7672_relaxed__1,2.8,1.8330302779823358
CrystalLLM-no-sg,formula_Ba7Br13_gen_4843_relaxed__1_relaxed.cif,0.99998546,-0.4966499992977079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba7Br13_gen_4843_relaxed__1_relaxed.cif,-1.8749418,Ba7Br13_gen_4843_relaxed__1,2.888888888888889,1.5234788000891208
CrystalLLM-no-sg,formula_Ba2Pr2N3_gen_3650_relaxed__1_relaxed.cif,0.9920777,-7.397332616397021e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Pr2N3_gen_3650_relaxed__1_relaxed.cif,-0.9609134,Ba2Pr2N3_gen_3650_relaxed__1,2.2857142857142856,0.4517539514526257
CrystalLLM-no-sg,formula_Ag5Au11_gen_2177_relaxed__1_relaxed.cif,0.00032196566,-0.0149431129048498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag5Au11_gen_2177_relaxed__1_relaxed.cif,-0.009675667,Ag5Au11_gen_2177_relaxed__1,10.933333333333334,0.9285592184789414
CrystalLLM-no-sg,formula_As2Pd5_gen_5302_relaxed__1_relaxed.cif,0.00041159242,-3.2213292371523954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As2Pd5_gen_5302_relaxed__1_relaxed.cif,0.3228625,As2Pd5_gen_5302_relaxed__1,2.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_BaGeSbO6_gen_10572_relaxed__1_relaxed.cif,1.0008533,-0.1571972483556296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGeSbO6_gen_10572_relaxed__1_relaxed.cif,-2.430563,BaGeSbO6_gen_10572_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Ag3Au2_gen_8136_relaxed__1_relaxed.cif,-0.0008061379,-5.3962885466685314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3Au2_gen_8136_relaxed__1_relaxed.cif,-0.029866323,Ag3Au2_gen_8136_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaNaSrCd_gen_8379_relaxed__1_relaxed.cif,-0.0023971945,-1.3453526090073833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNaSrCd_gen_8379_relaxed__1_relaxed.cif,-0.14841157,BaNaSrCd_gen_8379_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Al3Sn2P2O13_gen_11136_relaxed__1_relaxed.cif,1.0023926,-2.441150314450962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Sn2P2O13_gen_11136_relaxed__1_relaxed.cif,-2.8150926,Al3Sn2P2O13_gen_11136_relaxed__1,2.0,1.2565617248750864
CrystalLLM-no-sg,formula_Ba(ScIr)2_gen_615_relaxed__1_relaxed.cif,7.0724636e-05,-7.59179696992226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(ScIr)2_gen_615_relaxed__1_relaxed.cif,-0.66571546,Ba(ScIr)2_gen_615_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Ba6Na2SrGa_gen_6611_relaxed__1_relaxed.cif,0.00066975877,-1.6098932351729502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6Na2SrGa_gen_6611_relaxed__1_relaxed.cif,-0.1689312,Ba6Na2SrGa_gen_6611_relaxed__1,1.6,0.8
CrystalLLM-no-sg,formula_BiHPd2Pt_gen_4408_relaxed__1_relaxed.cif,-0.0009373389,-23.475613907850253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiHPd2Pt_gen_4408_relaxed__1_relaxed.cif,-0.12108265,BiHPd2Pt_gen_4408_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Ba3AuSeI_gen_8524_relaxed__1_relaxed.cif,0.9984641,-8.661546404639214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3AuSeI_gen_8524_relaxed__1_relaxed.cif,-1.4058403,Ba3AuSeI_gen_8524_relaxed__1,6.4,1.2
CrystalLLM-no-sg,formula_Ba12Tl5Pb_gen_1017_relaxed__1_relaxed.cif,-0.0023609921,-0.7229736562839344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba12Tl5Pb_gen_1017_relaxed__1_relaxed.cif,-0.26430786,Ba12Tl5Pb_gen_1017_relaxed__1,9.066666666666666,3.41499959329752
CrystalLLM-no-sg,formula_Ag5Sb2TeSe8_gen_8548_relaxed__1_relaxed.cif,0.9629723,-1.862335621716756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag5Sb2TeSe8_gen_8548_relaxed__1_relaxed.cif,-0.040082514,Ag5Sb2TeSe8_gen_8548_relaxed__1,4.333333333333333,3.3993463423951895
CrystalLLM-no-sg,formula_BaSmMnSe3_gen_6584_relaxed__1_relaxed.cif,0.0008441955,-2.150639723015026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSmMnSe3_gen_6584_relaxed__1_relaxed.cif,-1.3036923,BaSmMnSe3_gen_6584_relaxed__1,2.1666666666666665,1.343709624716425
CrystalLLM-no-sg,formula_Ba2ScAgSe5_gen_2830_relaxed__1_relaxed.cif,1.0012634,-1.2638974138682234e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2ScAgSe5_gen_2830_relaxed__1_relaxed.cif,-1.6418337,Ba2ScAgSe5_gen_2830_relaxed__1,3.111111111111111,2.23330569358242
CrystalLLM-no-sg,formula_AgHg3(RhCl6)2_gen_5756_relaxed__1_relaxed.cif,1.0014951,-0.0335053783214918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgHg3(RhCl6)2_gen_5756_relaxed__1_relaxed.cif,-0.84039867,AgHg3(RhCl6)2_gen_5756_relaxed__1,2.0588235294117645,0.9982683969692435
CrystalLLM-no-sg,formula_BaLiF4_gen_10281_relaxed__1_relaxed.cif,0.99996066,-1.6634316036537964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiF4_gen_10281_relaxed__1_relaxed.cif,-3.117671,BaLiF4_gen_10281_relaxed__1,4.0,2.160246899469287
CrystalLLM-no-sg,formula_Ag3Pb_gen_9226_relaxed__1_relaxed.cif,-0.00096702576,-8.161834080480802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3Pb_gen_9226_relaxed__1_relaxed.cif,0.045802742,Ag3Pb_gen_9226_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2Bi2Pb_gen_6882_relaxed__1_relaxed.cif,-0.0004812032,-5.299354643999557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Bi2Pb_gen_6882_relaxed__1_relaxed.cif,-0.6728252,Ba2Bi2Pb_gen_6882_relaxed__1,4.4,2.154065922853802
CrystalLLM-no-sg,formula_Ba2ErZnO5_gen_4505_relaxed__1_relaxed.cif,0.0015583932,-4.793658455601825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2ErZnO5_gen_4505_relaxed__1_relaxed.cif,-2.254548,Ba2ErZnO5_gen_4505_relaxed__1,2.0,1.118033988749895
CrystalLLM-no-sg,formula_BaTl2Cd3_gen_11180_relaxed__1_relaxed.cif,-0.004032977,-0.4846796572935539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTl2Cd3_gen_11180_relaxed__1_relaxed.cif,-0.21000546,BaTl2Cd3_gen_11180_relaxed__1,4.333333333333333,1.6996731711975952
CrystalLLM-no-sg,formula_Ba2InHg7_gen_7326_relaxed__1_relaxed.cif,-0.0012733713,-0.5873679051580742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2InHg7_gen_7326_relaxed__1_relaxed.cif,-0.32204586,Ba2InHg7_gen_7326_relaxed__1,6.2,2.9597297173897488
CrystalLLM-no-sg,formula_Ba2RhI_gen_5649_relaxed__1_relaxed.cif,-0.0002977997,-1.9326703880271925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2RhI_gen_5649_relaxed__1_relaxed.cif,-0.9268429,Ba2RhI_gen_5649_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Ba2PPt6_gen_508_relaxed__1_relaxed.cif,-0.0020358004,-9.735716572530553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2PPt6_gen_508_relaxed__1_relaxed.cif,-0.75112545,Ba2PPt6_gen_508_relaxed__1,4.0,4.546060565661952
CrystalLLM-no-sg,formula_BeBi2Te_gen_9023_relaxed__1_relaxed.cif,-0.00046887994,-6.018813288570149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeBi2Te_gen_9023_relaxed__1_relaxed.cif,-0.21760488,BeBi2Te_gen_9023_relaxed__1,1.5,0.5
CrystalLLM-no-sg,formula_Ba2Mg4CdBi3_gen_6921_relaxed__1_relaxed.cif,-0.0012870952,-1.4256001136555947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Mg4CdBi3_gen_6921_relaxed__1_relaxed.cif,-0.26481336,Ba2Mg4CdBi3_gen_6921_relaxed__1,4.0,2.1447610589527217
CrystalLLM-no-sg,formula_BaErMg2_gen_97_relaxed__1_relaxed.cif,-0.0011809841,-1.789486976335469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaErMg2_gen_97_relaxed__1_relaxed.cif,0.010237858,BaErMg2_gen_97_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Al11Ag4_gen_918_relaxed__1_relaxed.cif,0.0008313991,-0.5787888101716588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al11Ag4_gen_918_relaxed__1_relaxed.cif,-0.029919818,Al11Ag4_gen_918_relaxed__1,6.153846153846154,1.4595127662315597
CrystalLLM-no-sg,formula_AlVCuIr_gen_7537_relaxed__1_relaxed.cif,0.00029839575,-5.3504985785533545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlVCuIr_gen_7537_relaxed__1_relaxed.cif,0.27585557,AlVCuIr_gen_7537_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_B5Rh12_gen_4594_relaxed__1_relaxed.cif,-0.0019655302,-10.508834952736422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_B5Rh12_gen_4594_relaxed__1_relaxed.cif,0.6613201,B5Rh12_gen_4594_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_Ba2CaCd2SnBr12_gen_9074_relaxed__1_relaxed.cif,0.9989817,-0.6387258022594356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CaCd2SnBr12_gen_9074_relaxed__1_relaxed.cif,-1.6889486,Ba2CaCd2SnBr12_gen_9074_relaxed__1,2.875,2.2043990110685496
CrystalLLM-no-sg,formula_Al5Ag6_gen_7113_relaxed__1_relaxed.cif,0.0008659847,-0.976121255238734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al5Ag6_gen_7113_relaxed__1_relaxed.cif,-0.004300013,Al5Ag6_gen_7113_relaxed__1,8.333333333333334,3.5901098714230026
CrystalLLM-no-sg,formula_AgMo2C_gen_3875_relaxed__1_relaxed.cif,0.00056231767,-4.529779761029407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgMo2C_gen_3875_relaxed__1_relaxed.cif,0.58743227,AgMo2C_gen_3875_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_BiPb7_gen_10824_relaxed__1_relaxed.cif,-0.0013792217,-1.6782990438912302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiPb7_gen_10824_relaxed__1_relaxed.cif,-0.019465014,BiPb7_gen_10824_relaxed__1,9.142857142857142,3.18157963590287
CrystalLLM-no-sg,formula_Ba3RuO6_gen_11248_relaxed__1_relaxed.cif,0.29514766,-3.4262000851545342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3RuO6_gen_11248_relaxed__1_relaxed.cif,-2.4755847,Ba3RuO6_gen_11248_relaxed__1,2.4,1.9595917942265422
CrystalLLM-no-sg,formula_Al4ZnAg3_gen_3278_relaxed__1_relaxed.cif,0.00036142766,-1.0010861164374782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al4ZnAg3_gen_3278_relaxed__1_relaxed.cif,-0.03805928,Al4ZnAg3_gen_3278_relaxed__1,8.5,3.5
CrystalLLM-no-sg,formula_BaZnCd3_gen_2388_relaxed__1_relaxed.cif,-0.0015047602,-1.0834832995343546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZnCd3_gen_2388_relaxed__1_relaxed.cif,-0.28319952,BaZnCd3_gen_2388_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_BaNa(CdH4)2_gen_3469_relaxed__1_relaxed.cif,0.99625134,-28.99079849567635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNa(CdH4)2_gen_3469_relaxed__1_relaxed.cif,-0.1987237,BaNa(CdH4)2_gen_3469_relaxed__1,5.333333333333333,3.3747427885527643
CrystalLLM-no-sg,formula_Ca2EuY_gen_2869_relaxed__1_relaxed.cif,-0.0014888905,-2.023266927010783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2EuY_gen_2869_relaxed__1_relaxed.cif,0.8328539,Ca2EuY_gen_2869_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_AsCl4_gen_9744_relaxed__1_relaxed.cif,1.0021873,-0.5905940250861159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsCl4_gen_9744_relaxed__1_relaxed.cif,-1.0644015,AsCl4_gen_9744_relaxed__1,1.4,0.8
CrystalLLM-no-sg,formula_BaLi3Ge2_gen_1893_relaxed__1_relaxed.cif,-0.0012451261,-0.1019627314107248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi3Ge2_gen_1893_relaxed__1_relaxed.cif,-0.47197586,BaLi3Ge2_gen_1893_relaxed__1,7.0,4.281744192888376
CrystalLLM-no-sg,formula_BaH6Rh_gen_8440_relaxed__1_relaxed.cif,-0.0016153306,-14.158395914126816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaH6Rh_gen_8440_relaxed__1_relaxed.cif,-0.48965693,BaH6Rh_gen_8440_relaxed__1,4.5,7.54983443527075
CrystalLLM-no-sg,formula_BaSr3(NiSb2)2_gen_5175_relaxed__1_relaxed.cif,-0.00045873225,-0.5824557776044458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr3(NiSb2)2_gen_5175_relaxed__1_relaxed.cif,-0.9176338,BaSr3(NiSb2)2_gen_5175_relaxed__1,6.0,3.0
CrystalLLM-no-sg,formula_AgCO3_gen_838_relaxed__1_relaxed.cif,0.99839246,-1.1157072478044732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgCO3_gen_838_relaxed__1_relaxed.cif,-0.42249122,AgCO3_gen_838_relaxed__1,2.0,2.0
CrystalLLM-no-sg,formula_Bi2O3_gen_7013_relaxed__1_relaxed.cif,1.0009308,-2.9514246867524534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi2O3_gen_7013_relaxed__1_relaxed.cif,-1.5312232,Bi2O3_gen_7013_relaxed__1,2.0,1.2649110640673518
CrystalLLM-no-sg,formula_Ba2TiV2O9_gen_1721_relaxed__1_relaxed.cif,0.05586409,-10.84545658110282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TiV2O9_gen_1721_relaxed__1_relaxed.cif,-2.32375,Ba2TiV2O9_gen_1721_relaxed__1,3.857142857142857,3.6617158908503704
CrystalLLM-no-sg,formula_Al2Ni3_gen_3418_relaxed__1_relaxed.cif,-0.00017867237,-3.00167610915357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Ni3_gen_3418_relaxed__1_relaxed.cif,-0.23054534,Al2Ni3_gen_3418_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_Ag3S2_gen_9373_relaxed__1_relaxed.cif,0.00046034157,-1.185197545965715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3S2_gen_9373_relaxed__1_relaxed.cif,-0.2058237,Ag3S2_gen_9373_relaxed__1,5.6,3.2
CrystalLLM-no-sg,formula_BaTl4Ag3Pb2_gen_6073_relaxed__1_relaxed.cif,-0.00033202767,-0.5029435969387538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTl4Ag3Pb2_gen_6073_relaxed__1_relaxed.cif,-0.05981767,BaTl4Ag3Pb2_gen_6073_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_Ba3TlGa_gen_11227_relaxed__1_relaxed.cif,-0.0018725395,-0.999739044015075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3TlGa_gen_11227_relaxed__1_relaxed.cif,-0.0168937,Ba3TlGa_gen_11227_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Bi2IO3_gen_10962_relaxed__1_relaxed.cif,0.9969938,-3.963355789789466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi2IO3_gen_10962_relaxed__1_relaxed.cif,-1.234101,Bi2IO3_gen_10962_relaxed__1,7.0,4.281744192888376
CrystalLLM-no-sg,formula_BaInAu_gen_679_relaxed__1_relaxed.cif,-9.1940165e-05,-7.846420193830577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaInAu_gen_679_relaxed__1_relaxed.cif,-0.6513255,BaInAu_gen_679_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_AlAg3_gen_459_relaxed__1_relaxed.cif,0.00067456067,-0.2410677889609336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlAg3_gen_459_relaxed__1_relaxed.cif,-0.009030148,AlAg3_gen_459_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaHg3Sb2_gen_1705_relaxed__1_relaxed.cif,-0.0014372431,-1.2256444137008498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaHg3Sb2_gen_1705_relaxed__1_relaxed.cif,-0.20807843,BaHg3Sb2_gen_1705_relaxed__1,9.0,2.23606797749979
CrystalLLM-no-sg,formula_Al2CuAu_gen_1223_relaxed__1_relaxed.cif,0.0008330792,-1.3396100683282086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2CuAu_gen_1223_relaxed__1_relaxed.cif,-0.300881,Al2CuAu_gen_1223_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Ba4CdIn2Pt3_gen_4620_relaxed__1_relaxed.cif,-0.00034645945,-2.090779425717148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4CdIn2Pt3_gen_4620_relaxed__1_relaxed.cif,-0.600088,Ba4CdIn2Pt3_gen_4620_relaxed__1,3.2,1.4000000000000001
CrystalLLM-no-sg,formula_As3F_gen_6610_relaxed__1_relaxed.cif,0.99831927,-6.24826570653096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As3F_gen_6610_relaxed__1_relaxed.cif,-0.74910784,As3F_gen_6610_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ba(Tl3Hg)2_gen_3241_relaxed__1_relaxed.cif,0.0006601326,-0.089131185183501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(Tl3Hg)2_gen_3241_relaxed__1_relaxed.cif,-0.15176694,Ba(Tl3Hg)2_gen_3241_relaxed__1,4.888888888888889,4.175176495123542
CrystalLLM-no-sg,formula_BaNa3Au3F11_gen_331_relaxed__1_relaxed.cif,1.0003444,-0.9997433831212972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNa3Au3F11_gen_331_relaxed__1_relaxed.cif,-2.2136757,BaNa3Au3F11_gen_331_relaxed__1,2.45,1.3955285736952863
CrystalLLM-no-sg,formula_Al_gen_10372_relaxed__1_relaxed.cif,0.00059622526,-4.18134603842525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al_gen_10372_relaxed__1_relaxed.cif,-0.030721098,Al_gen_10372_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba(NaSr)2_gen_1832_relaxed__1_relaxed.cif,-0.0020967536,7.157217767663114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(NaSr)2_gen_1832_relaxed__1_relaxed.cif,-0.02579166,Ba(NaSr)2_gen_1832_relaxed__1,7.2,5.418486873657627
CrystalLLM-no-sg,formula_Ba(Sr2P)2_gen_1197_relaxed__1_relaxed.cif,-0.0021792725,4.841602157187527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(Sr2P)2_gen_1197_relaxed__1_relaxed.cif,-0.71838117,Ba(Sr2P)2_gen_1197_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Ba2Er5Si3O_gen_4713_relaxed__1_relaxed.cif,1.0012321,-7.319384541909288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Er5Si3O_gen_4713_relaxed__1_relaxed.cif,-2.347574,Ba2Er5Si3O_gen_4713_relaxed__1,2.375,1.0532687216470449
CrystalLLM-no-sg,formula_BaDy2PtO5_gen_6828_relaxed__1_relaxed.cif,0.9999485,-0.427974067731248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaDy2PtO5_gen_6828_relaxed__1_relaxed.cif,-3.0898185,BaDy2PtO5_gen_6828_relaxed__1,3.3333333333333335,2.7487370837451075
CrystalLLM-no-sg,formula_Ba5Cu_gen_1309_relaxed__1_relaxed.cif,-0.000898242,-1.042447831373848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Cu_gen_1309_relaxed__1_relaxed.cif,0.037506565,Ba5Cu_gen_1309_relaxed__1,8.571428571428571,4.467570220317683
CrystalLLM-no-sg,formula_Ba2DyTlS5_gen_727_relaxed__1_relaxed.cif,1.0018396,-0.0056594346892255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2DyTlS5_gen_727_relaxed__1_relaxed.cif,-1.8637098,Ba2DyTlS5_gen_727_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_Ba2LiAlCd6_gen_2854_relaxed__1_relaxed.cif,-0.0012949556,-3.875513461277438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiAlCd6_gen_2854_relaxed__1_relaxed.cif,-0.22771576,Ba2LiAlCd6_gen_2854_relaxed__1,4.8,2.4413111231467406
CrystalLLM-no-sg,formula_Ba4YHo(BiS5)2_gen_3369_relaxed__1_relaxed.cif,1.000179,-0.9539468959428432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4YHo(BiS5)2_gen_3369_relaxed__1_relaxed.cif,-1.909531,Ba4YHo(BiS5)2_gen_3369_relaxed__1,4.111111111111111,1.7284832429004495
CrystalLLM-no-sg,formula_Ba3TlPd5_gen_6144_relaxed__1_relaxed.cif,-0.001258798,-0.8061338240752363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3TlPd5_gen_6144_relaxed__1_relaxed.cif,-0.44322842,Ba3TlPd5_gen_6144_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ag2HgBr5_gen_7752_relaxed__1_relaxed.cif,0.9980856,-1.4025675352453932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2HgBr5_gen_7752_relaxed__1_relaxed.cif,-0.6718135,Ag2HgBr5_gen_7752_relaxed__1,2.25,1.299038105676658
CrystalLLM-no-sg,formula_BaSrAg_gen_9513_relaxed__1_relaxed.cif,-0.0014960989,-1.3450631725719118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrAg_gen_9513_relaxed__1_relaxed.cif,-0.1592878,BaSrAg_gen_9513_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_BeCdAgAu_gen_6765_relaxed__1_relaxed.cif,-0.0001269877,-1.8196247069351368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeCdAgAu_gen_6765_relaxed__1_relaxed.cif,0.020496368,BeCdAgAu_gen_6765_relaxed__1,4.5,3.3541019662496847
CrystalLLM-no-sg,formula_Ba2Cu3Ag3P4_gen_6848_relaxed__1_relaxed.cif,0.000813961,-5.271076186265819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Cu3Ag3P4_gen_6848_relaxed__1_relaxed.cif,-0.17677858,Ba2Cu3Ag3P4_gen_6848_relaxed__1,2.3636363636363638,1.9198829165402616
CrystalLLM-no-sg,formula_BaMgCd2Ge_gen_5692_relaxed__1_relaxed.cif,0.00063847005,-1.0498345031172045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaMgCd2Ge_gen_5692_relaxed__1_relaxed.cif,-0.0913698,BaMgCd2Ge_gen_5692_relaxed__1,3.6,2.332380757938121
CrystalLLM-no-sg,formula_BiPt_gen_4531_relaxed__1_relaxed.cif,-0.0009597838,-4.1616151091325443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiPt_gen_4531_relaxed__1_relaxed.cif,-0.2740267,BiPt_gen_4531_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ba6Ir2Pt_gen_11821_relaxed__1_relaxed.cif,0.00024019554,-0.9955370131752622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6Ir2Pt_gen_11821_relaxed__1_relaxed.cif,-0.23137906,Ba6Ir2Pt_gen_11821_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_BaCuPSe_gen_10913_relaxed__1_relaxed.cif,0.0011738464,-8.512488039016487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCuPSe_gen_10913_relaxed__1_relaxed.cif,-1.0907125,BaCuPSe_gen_10913_relaxed__1,5.5,4.031128874149275
CrystalLLM-no-sg,formula_Ba2Tl3Cd4Sn_gen_5741_relaxed__1_relaxed.cif,-0.0011630654,-0.473792524033647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Tl3Cd4Sn_gen_5741_relaxed__1_relaxed.cif,-0.32690808,Ba2Tl3Cd4Sn_gen_5741_relaxed__1,5.75,2.1065374432940898
CrystalLLM-no-sg,formula_Ba6P2AuI3_gen_1283_relaxed__1_relaxed.cif,0.9997754,-0.4896012289789401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6P2AuI3_gen_1283_relaxed__1_relaxed.cif,-1.421429,Ba6P2AuI3_gen_1283_relaxed__1,4.5,1.118033988749895
CrystalLLM-no-sg,formula_As3H5Se4_gen_9317_relaxed__1_relaxed.cif,0.99787736,-5.918804639577565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As3H5Se4_gen_9317_relaxed__1_relaxed.cif,-0.23429486,As3H5Se4_gen_9317_relaxed__1,1.1666666666666667,0.37267799624996495
CrystalLLM-no-sg,formula_Ag5Pd5Au2_gen_9313_relaxed__1_relaxed.cif,-0.00035788864,-2.833367680043916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag5Pd5Au2_gen_9313_relaxed__1_relaxed.cif,0.034816638,Ag5Pd5Au2_gen_9313_relaxed__1,8.666666666666666,0.6236095644623235
CrystalLLM-no-sg,formula_Ca2DySnN_gen_4753_relaxed__1_relaxed.cif,-0.00095908344,-5.315469822183101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2DySnN_gen_4753_relaxed__1_relaxed.cif,-0.526788,Ca2DySnN_gen_4753_relaxed__1,2.8,1.9390719429665317
CrystalLLM-no-sg,formula_Ba2AsI_gen_5715_relaxed__1_relaxed.cif,-0.00034195185,2.8767324501547772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2AsI_gen_5715_relaxed__1_relaxed.cif,-1.5098519,Ba2AsI_gen_5715_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_AlZnGa4_gen_2998_relaxed__1_relaxed.cif,0.0011537783,-1.1189919689405132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlZnGa4_gen_2998_relaxed__1_relaxed.cif,-0.06915708,AlZnGa4_gen_2998_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba6P2SI3_gen_7114_relaxed__1_relaxed.cif,9.5166266e-05,-3.4278737434601574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6P2SI3_gen_7114_relaxed__1_relaxed.cif,-1.2118293,Ba6P2SI3_gen_7114_relaxed__1,2.0,0.9128709291752769
CrystalLLM-no-sg,formula_B2Ir3_gen_4565_relaxed__1_relaxed.cif,-0.00020752475,-5.2476645422106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_B2Ir3_gen_4565_relaxed__1_relaxed.cif,-0.16129886,B2Ir3_gen_4565_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_Ba6Pt2AuN_gen_11914_relaxed__1_relaxed.cif,1.0005457,-1.7558760216237743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6Pt2AuN_gen_11914_relaxed__1_relaxed.cif,-1.3661504,Ba6Pt2AuN_gen_11914_relaxed__1,3.2,1.5999999999999999
CrystalLLM-no-sg,formula_BaAlZnInGa_gen_6459_relaxed__1_relaxed.cif,-0.00021587685,-1.4645126416198786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAlZnInGa_gen_6459_relaxed__1_relaxed.cif,-0.014589816,BaAlZnInGa_gen_6459_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Ba10Ag3Pd(AuO)2_gen_6401_relaxed__1_relaxed.cif,0.00035718828,-2.107913808043522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba10Ag3Pd(AuO)2_gen_6401_relaxed__1_relaxed.cif,-0.9352218,Ba10Ag3Pd(AuO)2_gen_6401_relaxed__1,2.3076923076923075,1.7269187938956654
CrystalLLM-no-sg,formula_Ba2Sr5TmS8_gen_6172_relaxed__1_relaxed.cif,0.005294036,-3.3622430560496057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sr5TmS8_gen_6172_relaxed__1_relaxed.cif,-2.1908193,Ba2Sr5TmS8_gen_6172_relaxed__1,3.2941176470588234,0.823529411764706
CrystalLLM-no-sg,formula_BaNdZn2_gen_3767_relaxed__1_relaxed.cif,-0.0007837713,-1.073671110095268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNdZn2_gen_3767_relaxed__1_relaxed.cif,-0.11195077,BaNdZn2_gen_3767_relaxed__1,3.5,2.598076211353316
CrystalLLM-no-sg,formula_BeZnGeO4_gen_254_relaxed__1_relaxed.cif,0.9988086,-1.0835421006056332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeZnGeO4_gen_254_relaxed__1_relaxed.cif,-1.33189,BeZnGeO4_gen_254_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_AgSn2Pb_gen_9281_relaxed__1_relaxed.cif,-0.0003234595,-0.2510717998154989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSn2Pb_gen_9281_relaxed__1_relaxed.cif,-0.010554969,AgSn2Pb_gen_9281_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_BaNdIO6_gen_11871_relaxed__1_relaxed.cif,0.9998567,-2.3209864938467413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNdIO6_gen_11871_relaxed__1_relaxed.cif,-2.2502062,BaNdIO6_gen_11871_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_BaAu2Br5_gen_9808_relaxed__1_relaxed.cif,0.9997277,-0.3162058419266886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAu2Br5_gen_9808_relaxed__1_relaxed.cif,-1.2604905,BaAu2Br5_gen_9808_relaxed__1,2.7142857142857144,1.2777531299998799
CrystalLLM-no-sg,formula_AlTlIn2F6_gen_5817_relaxed__1_relaxed.cif,0.9981296,-12.040989628529006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlTlIn2F6_gen_5817_relaxed__1_relaxed.cif,-2.325494,AlTlIn2F6_gen_5817_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Al3ZnAu6_gen_2599_relaxed__1_relaxed.cif,0.0013491511,-4.0153583301272295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3ZnAu6_gen_2599_relaxed__1_relaxed.cif,0.31136996,Al3ZnAu6_gen_2599_relaxed__1,2.8,1.2489995996796797
CrystalLLM-no-sg,formula_B2PdPt_gen_10003_relaxed__1_relaxed.cif,-0.0004659444,-5.604680981381372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_B2PdPt_gen_10003_relaxed__1_relaxed.cif,0.4029055,B2PdPt_gen_10003_relaxed__1,7.0,2.1213203435596424
CrystalLLM-no-sg,formula_Be2NiAu_gen_8457_relaxed__1_relaxed.cif,-0.00021962076,-6.801058478024353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2NiAu_gen_8457_relaxed__1_relaxed.cif,0.22491121,Be2NiAu_gen_8457_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_AlZn2(Ga2Ag)2_gen_7649_relaxed__1_relaxed.cif,-0.00012663752,-2.2346883080300666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlZn2(Ga2Ag)2_gen_7649_relaxed__1_relaxed.cif,-0.054301858,AlZn2(Ga2Ag)2_gen_7649_relaxed__1,5.333333333333333,1.632993161855452
CrystalLLM-no-sg,formula_Ba2CuNi_gen_3015_relaxed__1_relaxed.cif,-0.00089919195,-0.464013337412018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CuNi_gen_3015_relaxed__1_relaxed.cif,-0.30678242,Ba2CuNi_gen_3015_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_Bi_gen_5338_relaxed__1_relaxed.cif,0.0022328198,-1.6782673635647885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi_gen_5338_relaxed__1_relaxed.cif,0.022871554,Bi_gen_5338_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_BaZnH4_gen_9981_relaxed__1_relaxed.cif,0.99972737,-13.308582794915216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZnH4_gen_9981_relaxed__1_relaxed.cif,-0.41848445,BaZnH4_gen_9981_relaxed__1,3.5,3.0413812651491097
CrystalLLM-no-sg,formula_BaSrHg_gen_1943_relaxed__1_relaxed.cif,-0.0011181235,-0.7440784716515154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrHg_gen_1943_relaxed__1_relaxed.cif,-0.44944155,BaSrHg_gen_1943_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_BaBeSiAu3_gen_3957_relaxed__1_relaxed.cif,0.00058844686,-0.1023398005584139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaBeSiAu3_gen_3957_relaxed__1_relaxed.cif,-0.4862662,BaBeSiAu3_gen_3957_relaxed__1,4.333333333333333,1.9720265943665387
CrystalLLM-no-sg,formula_Al2Ag3_gen_4233_relaxed__1_relaxed.cif,0.0007275939,-0.0367431779626543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Ag3_gen_4233_relaxed__1_relaxed.cif,-0.057021067,Al2Ag3_gen_4233_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2LiIn_gen_11752_relaxed__1_relaxed.cif,-0.00168873,8.25651594653707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiIn_gen_11752_relaxed__1_relaxed.cif,-0.15629826,Ba2LiIn_gen_11752_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_BiSbAu2_gen_9869_relaxed__1_relaxed.cif,0.00047016516,-4.770125350883061e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiSbAu2_gen_9869_relaxed__1_relaxed.cif,-0.092799544,BiSbAu2_gen_9869_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ba2CaIn3_gen_4205_relaxed__1_relaxed.cif,-0.0018524528,-2.4705345375022683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CaIn3_gen_4205_relaxed__1_relaxed.cif,-0.34080985,Ba2CaIn3_gen_4205_relaxed__1,4.5,3.095695936834452
CrystalLLM-no-sg,formula_Ag2AuF6_gen_10167_relaxed__1_relaxed.cif,0.99887943,-3.221666247990088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2AuF6_gen_10167_relaxed__1_relaxed.cif,-1.3851591,Ag2AuF6_gen_10167_relaxed__1,2.0,1.632993161855452
CrystalLLM-no-sg,formula_Ba6Na2Li3_gen_9691_relaxed__1_relaxed.cif,-0.0007465035,-0.158339729994051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6Na2Li3_gen_9691_relaxed__1_relaxed.cif,-0.041807383,Ba6Na2Li3_gen_9691_relaxed__1,2.0,2.160246899469287
CrystalLLM-no-sg,formula_BaLiH_gen_10658_relaxed__1_relaxed.cif,-0.0029883124,-2.1074877331288042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiH_gen_10658_relaxed__1_relaxed.cif,-0.3964556,BaLiH_gen_10658_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_BaBiPb2_gen_3276_relaxed__1_relaxed.cif,-0.00065598637,-0.6013146280484781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaBiPb2_gen_3276_relaxed__1_relaxed.cif,-0.22279173,BaBiPb2_gen_3276_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Ba2LiZrS4_gen_5682_relaxed__1_relaxed.cif,0.0007027611,-3.380810630401752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiZrS4_gen_5682_relaxed__1_relaxed.cif,-1.9089745,Ba2LiZrS4_gen_5682_relaxed__1,2.6,1.8547236990991407
CrystalLLM-no-sg,formula_Ca2As4Ir3Pd_gen_3112_relaxed__1_relaxed.cif,0.0025434121,-0.4078340225821637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2As4Ir3Pd_gen_3112_relaxed__1_relaxed.cif,-0.7358669,Ca2As4Ir3Pd_gen_3112_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_BeNbRu2_gen_6732_relaxed__1_relaxed.cif,-0.0007916279,-1.636838592764987e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeNbRu2_gen_6732_relaxed__1_relaxed.cif,-0.32102114,BeNbRu2_gen_6732_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ba3Al2_gen_6815_relaxed__1_relaxed.cif,-0.0015017614,-6.600477353777744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Al2_gen_6815_relaxed__1_relaxed.cif,-0.110399514,Ba3Al2_gen_6815_relaxed__1,3.0,1.7888543819998317
CrystalLLM-no-sg,formula_Be2Pt3_gen_10465_relaxed__1_relaxed.cif,-0.001084175,-0.5801663824271509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2Pt3_gen_10465_relaxed__1_relaxed.cif,-0.47699165,Be2Pt3_gen_10465_relaxed__1,6.0,3.286335345030997
CrystalLLM-no-sg,formula_BaSr3Zr4O12_gen_1717_relaxed__1_relaxed.cif,0.99968183,-8.795758107788851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr3Zr4O12_gen_1717_relaxed__1_relaxed.cif,-1.7671579,BaSr3Zr4O12_gen_1717_relaxed__1,2.2222222222222223,1.547598697464902
CrystalLLM-no-sg,formula_BaCd2Au_gen_9722_relaxed__1_relaxed.cif,-0.0017822832,-0.5144377841814765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCd2Au_gen_9722_relaxed__1_relaxed.cif,-0.45267084,BaCd2Au_gen_9722_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Be2CuSi_gen_3702_relaxed__1_relaxed.cif,-0.00043640286,-6.2341042623929415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2CuSi_gen_3702_relaxed__1_relaxed.cif,0.11803225,Be2CuSi_gen_3702_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-no-sg,formula_Ba4AsSeCl2_gen_11634_relaxed__1_relaxed.cif,1.0010289,-1.7075066606698348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4AsSeCl2_gen_11634_relaxed__1_relaxed.cif,-2.045155,Ba4AsSeCl2_gen_11634_relaxed__1,4.25,0.6614378277661477
CrystalLLM-no-sg,formula_Ba3ZnHg_gen_10975_relaxed__1_relaxed.cif,0.0012199767,-0.7341087534691849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3ZnHg_gen_10975_relaxed__1_relaxed.cif,-0.3289097,Ba3ZnHg_gen_10975_relaxed__1,4.0,1.2649110640673518
CrystalLLM-no-sg,formula_AgAu_gen_7995_relaxed__1_relaxed.cif,-4.1831285e-05,-1.582684492881372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgAu_gen_7995_relaxed__1_relaxed.cif,0.1447351,AgAu_gen_7995_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_BaLiGa6_gen_5633_relaxed__1_relaxed.cif,-0.000358928,-3.1162916831839933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiGa6_gen_5633_relaxed__1_relaxed.cif,0.036980197,BaLiGa6_gen_5633_relaxed__1,2.857142857142857,1.5518257844571737
CrystalLLM-no-sg,formula_Ba2Li2Si2F_gen_11704_relaxed__1_relaxed.cif,-0.002913881,-5.036807581001033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Li2Si2F_gen_11704_relaxed__1_relaxed.cif,-0.7048819,Ba2Li2Si2F_gen_11704_relaxed__1,4.571428571428571,3.45820526768863
CrystalLLM-no-sg,formula_As_gen_1213_relaxed__1_relaxed.cif,-0.0005885288,-1.3901122614209848e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As_gen_1213_relaxed__1_relaxed.cif,0.07560456,As_gen_1213_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_Ba7O6F_gen_8882_relaxed__1_relaxed.cif,0.998906,-3.900022443630277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba7O6F_gen_8882_relaxed__1_relaxed.cif,-2.9317372,Ba7O6F_gen_8882_relaxed__1,5.076923076923077,0.7297563831157798
CrystalLLM-no-sg,formula_Ag6HgAu_gen_2547_relaxed__1_relaxed.cif,-9.9517405e-05,-8.68199050526049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag6HgAu_gen_2547_relaxed__1_relaxed.cif,0.011639506,Ag6HgAu_gen_2547_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2Tl4Sn3Pt_gen_1232_relaxed__1_relaxed.cif,0.001189664,-1.2534731411500195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Tl4Sn3Pt_gen_1232_relaxed__1_relaxed.cif,-0.38525522,Ba2Tl4Sn3Pt_gen_1232_relaxed__1,4.4,3.5832945734337835
CrystalLLM-no-sg,formula_Ba2TlRh2_gen_10724_relaxed__1_relaxed.cif,-0.0009662509,-1.905258486044796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TlRh2_gen_10724_relaxed__1_relaxed.cif,-0.122769594,Ba2TlRh2_gen_10724_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_Ba2SiGeAu6_gen_5535_relaxed__1_relaxed.cif,0.0014580935,-0.934366458023976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SiGeAu6_gen_5535_relaxed__1_relaxed.cif,-0.50504506,Ba2SiGeAu6_gen_5535_relaxed__1,4.4,4.476605857119878
CrystalLLM-no-sg,formula_Ba3Nd(SnPt2)2_gen_4851_relaxed__1_relaxed.cif,0.00044078007,-0.0040860231091466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Nd(SnPt2)2_gen_4851_relaxed__1_relaxed.cif,-0.8638563,Ba3Nd(SnPt2)2_gen_4851_relaxed__1,3.7,1.2688577540449522
CrystalLLM-no-sg,formula_Ca2BiCl_gen_8466_relaxed__1_relaxed.cif,1.0017751,-3.7092705999113766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2BiCl_gen_8466_relaxed__1_relaxed.cif,-1.4380931,Ca2BiCl_gen_8466_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_AsP_gen_4676_relaxed__1_relaxed.cif,0.0005492605,-5.413413444134207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsP_gen_4676_relaxed__1_relaxed.cif,0.11005288,AsP_gen_4676_relaxed__1,1.0,0.0
CrystalLLM-no-sg,formula_Ca2CeTe3_gen_1928_relaxed__1_relaxed.cif,0.00091894343,-1.2543571181063628e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2CeTe3_gen_1928_relaxed__1_relaxed.cif,-1.6884128,Ca2CeTe3_gen_1928_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba4InHg5_gen_370_relaxed__1_relaxed.cif,-0.0017605796,-0.0152241739247803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4InHg5_gen_370_relaxed__1_relaxed.cif,-0.47053677,Ba4InHg5_gen_370_relaxed__1,4.083333333333333,1.4976833963009524
CrystalLLM-no-sg,formula_Ag2AsBr8_gen_7897_relaxed__1_relaxed.cif,0.9995476,-1.0070474868803176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2AsBr8_gen_7897_relaxed__1_relaxed.cif,-0.6964381,Ag2AsBr8_gen_7897_relaxed__1,2.3636363636363638,1.2984415324623362
CrystalLLM-no-sg,formula_BTe2Mo2WS6_gen_9570_relaxed__1_relaxed.cif,0.9995992,-0.1116365995966311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BTe2Mo2WS6_gen_9570_relaxed__1_relaxed.cif,-0.7889087,BTe2Mo2WS6_gen_9570_relaxed__1,1.75,1.0103629710818451
CrystalLLM-no-sg,formula_Ba2MoPbO6_gen_11329_relaxed__1_relaxed.cif,0.9991771,-4.18993933505251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2MoPbO6_gen_11329_relaxed__1_relaxed.cif,-1.9816675,Ba2MoPbO6_gen_11329_relaxed__1,1.8,1.16619037896906
CrystalLLM-no-sg,formula_Be4CuRh5_gen_4595_relaxed__1_relaxed.cif,-0.0017490014,-1.6742833934104566e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be4CuRh5_gen_4595_relaxed__1_relaxed.cif,-0.5174561,Be4CuRh5_gen_4595_relaxed__1,8.4,1.2
CrystalLLM-no-sg,formula_Ba4Te3PbS10_gen_1491_relaxed__1_relaxed.cif,1.0000839,-4.716532954142639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Te3PbS10_gen_1491_relaxed__1_relaxed.cif,-1.4133675,Ba4Te3PbS10_gen_1491_relaxed__1,3.625,2.1469455046647083
CrystalLLM-no-sg,formula_Ba2HoTa3TiO13_gen_4500_relaxed__1_relaxed.cif,0.00018393993,-12.393915842012506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2HoTa3TiO13_gen_4500_relaxed__1_relaxed.cif,-2.5453587,Ba2HoTa3TiO13_gen_4500_relaxed__1,2.8421052631578947,2.978221968588444
CrystalLLM-no-sg,formula_Ba8PdAu_gen_10371_relaxed__1_relaxed.cif,-0.00015707314,-1.7306070913022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8PdAu_gen_10371_relaxed__1_relaxed.cif,-0.52860385,Ba8PdAu_gen_10371_relaxed__1,9.0,3.872983346207417
CrystalLLM-no-sg,formula_AsHF5_gen_1912_relaxed__1_relaxed.cif,1.0024151,-36.33564562941872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsHF5_gen_1912_relaxed__1_relaxed.cif,-2.2067697,AsHF5_gen_1912_relaxed__1,2.0,1.6035674514745464
CrystalLLM-no-sg,formula_Ba4PdAuBr2_gen_11565_relaxed__1_relaxed.cif,-0.0004930049,-1.4411355089458189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4PdAuBr2_gen_11565_relaxed__1_relaxed.cif,-1.6403912,Ba4PdAuBr2_gen_11565_relaxed__1,3.0,0.8944271909999159
CrystalLLM-no-sg,formula_Be3Rh_gen_3827_relaxed__1_relaxed.cif,-0.0018098503,-0.2843437777892704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be3Rh_gen_3827_relaxed__1_relaxed.cif,-0.46838617,Be3Rh_gen_3827_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaSrO2_gen_4636_relaxed__1_relaxed.cif,1.0048189,-2.095092286921705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrO2_gen_4636_relaxed__1_relaxed.cif,-2.9164968,BaSrO2_gen_4636_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Al3Cu5_gen_8297_relaxed__1_relaxed.cif,0.0010864921,-4.099653377448752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Cu5_gen_8297_relaxed__1_relaxed.cif,0.5810529,Al3Cu5_gen_8297_relaxed__1,3.0,0.8660254037844386
CrystalLLM-no-sg,formula_Ba2Na2LiAg2_gen_6134_relaxed__1_relaxed.cif,-0.00089807436,-0.3848118330729856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Na2LiAg2_gen_6134_relaxed__1_relaxed.cif,-0.20979378,Ba2Na2LiAg2_gen_6134_relaxed__1,3.6666666666666665,0.7453559924999298
CrystalLLM-no-sg,formula_Bi2PdSe_gen_11569_relaxed__1_relaxed.cif,-0.0002790317,-6.433765225602006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi2PdSe_gen_11569_relaxed__1_relaxed.cif,-0.39023554,Bi2PdSe_gen_11569_relaxed__1,3.25,1.7853571071357126
CrystalLLM-no-sg,formula_AlZnAg2Sn_gen_9227_relaxed__1_relaxed.cif,0.0008764267,-1.1634968247551198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlZnAg2Sn_gen_9227_relaxed__1_relaxed.cif,-0.05310513,AlZnAg2Sn_gen_9227_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_Ba5InBr12_gen_4218_relaxed__1_relaxed.cif,0.9996582,-2.381917849645575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5InBr12_gen_4218_relaxed__1_relaxed.cif,-2.239652,Ba5InBr12_gen_4218_relaxed__1,4.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ba4LaDy3Te8_gen_1413_relaxed__1_relaxed.cif,-0.00046156347,-1.3035635767498992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4LaDy3Te8_gen_1413_relaxed__1_relaxed.cif,-0.8616773,Ba4LaDy3Te8_gen_1413_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_BaCaZnCu_gen_4567_relaxed__1_relaxed.cif,-0.0019521862,-1.3542704170081463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCaZnCu_gen_4567_relaxed__1_relaxed.cif,-0.052448854,BaCaZnCu_gen_4567_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Ba2Na2Hg_gen_10085_relaxed__1_relaxed.cif,-0.0014502965,-0.5289334303893022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Na2Hg_gen_10085_relaxed__1_relaxed.cif,-0.21159887,Ba2Na2Hg_gen_10085_relaxed__1,4.0,1.7888543819998317
CrystalLLM-no-sg,formula_BaMgZn_gen_4615_relaxed__1_relaxed.cif,-0.0019541308,-0.8329548724839638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaMgZn_gen_4615_relaxed__1_relaxed.cif,-0.18798219,BaMgZn_gen_4615_relaxed__1,6.333333333333333,1.4907119849998598
CrystalLLM-no-sg,formula_As4Ru2O11_gen_1099_relaxed__1_relaxed.cif,0.0069730133,-0.5688400200543465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As4Ru2O11_gen_1099_relaxed__1_relaxed.cif,-1.5422994,As4Ru2O11_gen_1099_relaxed__1,2.2222222222222223,1.6850834320114556
CrystalLLM-no-sg,formula_Be5V2Co13_gen_8562_relaxed__1_relaxed.cif,-0.0014334619,-5.82064707772368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be5V2Co13_gen_8562_relaxed__1_relaxed.cif,0.18319052,Be5V2Co13_gen_8562_relaxed__1,5.368421052631579,2.1815138711644955
CrystalLLM-no-sg,formula_AgSnTe6_gen_11455_relaxed__1_relaxed.cif,0.00055310875,-0.8147584396252574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSnTe6_gen_11455_relaxed__1_relaxed.cif,-0.41205803,AgSnTe6_gen_11455_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_BeHgGeAu7_gen_10097_relaxed__1_relaxed.cif,0.00082119554,-0.3605719420534256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeHgGeAu7_gen_10097_relaxed__1_relaxed.cif,0.036136553,BeHgGeAu7_gen_10097_relaxed__1,3.4545454545454546,2.5712973861329003
CrystalLLM-no-sg,formula_BaSr(LiCa)2_gen_4136_relaxed__1_relaxed.cif,-0.0028452985,-5.020421388171084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr(LiCa)2_gen_4136_relaxed__1_relaxed.cif,-0.006300792,BaSr(LiCa)2_gen_4136_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_BaLa(CdIn)2_gen_8600_relaxed__1_relaxed.cif,-0.0004034303,-0.7226569232336917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLa(CdIn)2_gen_8600_relaxed__1_relaxed.cif,-0.41970253,BaLa(CdIn)2_gen_8600_relaxed__1,4.833333333333333,1.6749792701868151
CrystalLLM-no-sg,formula_Al3Ag_gen_201_relaxed__1_relaxed.cif,0.000612583,-5.496388450341168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Ag_gen_201_relaxed__1_relaxed.cif,-0.01287888,Al3Ag_gen_201_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca2GaCo_gen_2785_relaxed__1_relaxed.cif,-0.0013860613,-1.0170691893360515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2GaCo_gen_2785_relaxed__1_relaxed.cif,0.113464475,Ca2GaCo_gen_2785_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba2Al3InGe4_gen_4699_relaxed__1_relaxed.cif,0.0003486462,-1.813950136312933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Al3InGe4_gen_4699_relaxed__1_relaxed.cif,-0.2650647,Ba2Al3InGe4_gen_4699_relaxed__1,3.8,2.6381811916545836
CrystalLLM-no-sg,formula_Al5GaIr4_gen_3789_relaxed__1_relaxed.cif,0.0011321828,-3.303505448068808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al5GaIr4_gen_3789_relaxed__1_relaxed.cif,-0.674016,Al5GaIr4_gen_3789_relaxed__1,4.2,1.3266499161421599
CrystalLLM-no-sg,formula_BaTlIn2Bi_gen_84_relaxed__1_relaxed.cif,0.002168063,-0.2829813798442669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTlIn2Bi_gen_84_relaxed__1_relaxed.cif,-0.31354493,BaTlIn2Bi_gen_84_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_Ba2Al5InAg2_gen_2810_relaxed__1_relaxed.cif,-0.00034745038,-2.34256763041299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Al5InAg2_gen_2810_relaxed__1_relaxed.cif,-0.2821347,Ba2Al5InAg2_gen_2810_relaxed__1,3.2857142857142856,1.577908716741037
CrystalLLM-no-sg,formula_BaSr5Ag2PdPt_gen_6778_relaxed__1_relaxed.cif,-0.00064807385,-0.372193945692532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr5Ag2PdPt_gen_6778_relaxed__1_relaxed.cif,-0.3301945,BaSr5Ag2PdPt_gen_6778_relaxed__1,3.111111111111111,1.0999438818457403
CrystalLLM-no-sg,formula_Al2ZnPt_gen_8090_relaxed__1_relaxed.cif,0.00066349655,-0.5808387686181695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2ZnPt_gen_8090_relaxed__1_relaxed.cif,-0.6319633,Al2ZnPt_gen_8090_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_AgSnAu4_gen_2995_relaxed__1_relaxed.cif,0.0015285462,-0.8758520865400707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSnAu4_gen_2995_relaxed__1_relaxed.cif,-0.004506856,AgSnAu4_gen_2995_relaxed__1,8.666666666666666,0.74535599249993
CrystalLLM-no-sg,formula_BePt2_gen_5779_relaxed__1_relaxed.cif,-0.0012975559,-8.970514970558005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BePt2_gen_5779_relaxed__1_relaxed.cif,-0.62760586,BePt2_gen_5779_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Ca2Al3_gen_5109_relaxed__1_relaxed.cif,-0.0010021329,-5.3236844665053065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Al3_gen_5109_relaxed__1_relaxed.cif,0.39881572,Ca2Al3_gen_5109_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_BaLiCl3_gen_998_relaxed__1_relaxed.cif,1.0018251,-1.5821079772834965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiCl3_gen_998_relaxed__1_relaxed.cif,-2.4941587,BaLiCl3_gen_998_relaxed__1,2.4,1.4966629547095762
CrystalLLM-no-sg,formula_BaSr2LiRh_gen_228_relaxed__1_relaxed.cif,-0.0006775111,-5.271788425822838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr2LiRh_gen_228_relaxed__1_relaxed.cif,0.19954887,BaSr2LiRh_gen_228_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Ba2Tl2Os2O9_gen_8365_relaxed__1_relaxed.cif,0.0040977225,-9.699768033889692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Tl2Os2O9_gen_8365_relaxed__1_relaxed.cif,-1.3445929,Ba2Tl2Os2O9_gen_8365_relaxed__1,4.0,3.5777087639996634
CrystalLLM-no-sg,formula_Ba8TlHgPt2_gen_3193_relaxed__1_relaxed.cif,-0.00030265376,9.258224417796657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8TlHgPt2_gen_3193_relaxed__1_relaxed.cif,-0.5667341,Ba8TlHgPt2_gen_3193_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_BaCo2As_gen_6612_relaxed__1_relaxed.cif,0.00034717098,-3.1449993327428234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCo2As_gen_6612_relaxed__1_relaxed.cif,0.7730979,BaCo2As_gen_6612_relaxed__1,3.6,1.2000000000000002
CrystalLLM-no-sg,formula_BeAgSn_gen_458_relaxed__1_relaxed.cif,0.0013448782,-6.911018548430258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeAgSn_gen_458_relaxed__1_relaxed.cif,0.31684813,BeAgSn_gen_458_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_AsPd3_gen_3127_relaxed__1_relaxed.cif,0.00047580153,-2.4090862739277896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsPd3_gen_3127_relaxed__1_relaxed.cif,-0.32888228,AsPd3_gen_3127_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaS_gen_10834_relaxed__1_relaxed.cif,0.9993087,-0.655841588673249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaS_gen_10834_relaxed__1_relaxed.cif,-2.1871116,BaS_gen_10834_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba2Mn2AlV(BO6)2_gen_8218_relaxed__1_relaxed.cif,0.9992248,-0.4580138959115283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Mn2AlV(BO6)2_gen_8218_relaxed__1_relaxed.cif,-2.5355816,Ba2Mn2AlV(BO6)2_gen_8218_relaxed__1,2.25,1.6085707942145413
CrystalLLM-no-sg,formula_AlZnAg2_gen_1263_relaxed__1_relaxed.cif,0.00058864057,-0.5498779578763822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlZnAg2_gen_1263_relaxed__1_relaxed.cif,-0.06997396,AlZnAg2_gen_1263_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_AlGa3(Hg2Bi)2_gen_4101_relaxed__1_relaxed.cif,-0.0019636005,-0.3152268754625833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlGa3(Hg2Bi)2_gen_4101_relaxed__1_relaxed.cif,0.19800901,AlGa3(Hg2Bi)2_gen_4101_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaRuO3_gen_1770_relaxed__1_relaxed.cif,-0.0007769987,-1.740835054439765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaRuO3_gen_1770_relaxed__1_relaxed.cif,-2.1714678,BaRuO3_gen_1770_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ba2Zn3Ga4_gen_639_relaxed__1_relaxed.cif,-0.0017313249,-0.8479624492131671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Zn3Ga4_gen_639_relaxed__1_relaxed.cif,-0.38861746,Ba2Zn3Ga4_gen_639_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-no-sg,formula_Ba2Ca9Dy_gen_3762_relaxed__1_relaxed.cif,-0.0019631907,-2.153520812231513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Ca9Dy_gen_3762_relaxed__1_relaxed.cif,-0.8294412,Ba2Ca9Dy_gen_3762_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Ca2H9I7_gen_9707_relaxed__1_relaxed.cif,0.65299857,-29.81654899982446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2H9I7_gen_9707_relaxed__1_relaxed.cif,-0.41440186,Ca2H9I7_gen_9707_relaxed__1,3.4285714285714284,2.920721185751553
CrystalLLM-no-sg,formula_Ba5Au2_gen_4104_relaxed__1_relaxed.cif,-0.00034011155,-4.834585419875569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Au2_gen_4104_relaxed__1_relaxed.cif,-0.43773624,Ba5Au2_gen_4104_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_AgI9_gen_3854_relaxed__1_relaxed.cif,0.9906157,-0.890267686322881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgI9_gen_3854_relaxed__1_relaxed.cif,-0.3628033,AgI9_gen_3854_relaxed__1,3.0,5.545268253204709
CrystalLLM-no-sg,formula_AlAg2_gen_10618_relaxed__1_relaxed.cif,0.00070406497,-1.0937802967645573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlAg2_gen_10618_relaxed__1_relaxed.cif,-0.06339558,AlAg2_gen_10618_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-no-sg,formula_BaSr_gen_11110_relaxed__1_relaxed.cif,-0.0018634573,-5.75819110159092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr_gen_11110_relaxed__1_relaxed.cif,-0.049710244,BaSr_gen_11110_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_AlCuHPt2_gen_8531_relaxed__1_relaxed.cif,-0.0010067113,-16.092561546076777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCuHPt2_gen_8531_relaxed__1_relaxed.cif,-0.49879768,AlCuHPt2_gen_8531_relaxed__1,7.6,3.1368774282716245
CrystalLLM-no-sg,formula_Al3Sn3Se8_gen_1551_relaxed__1_relaxed.cif,0.9956455,-0.4437399536271293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Sn3Se8_gen_1551_relaxed__1_relaxed.cif,-0.70639825,Al3Sn3Se8_gen_1551_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_Al2CuSe6_gen_2368_relaxed__1_relaxed.cif,0.0005786419,-2.743358358249059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2CuSe6_gen_2368_relaxed__1_relaxed.cif,-0.6862912,Al2CuSe6_gen_2368_relaxed__1,2.5454545454545454,0.6555547773570889
CrystalLLM-no-sg,formula_Ba5La3O4_gen_9948_relaxed__1_relaxed.cif,-0.0016664937,-3.129629127713215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5La3O4_gen_9948_relaxed__1_relaxed.cif,-2.4779687,Ba5La3O4_gen_9948_relaxed__1,5.454545454545454,1.724878723728207
CrystalLLM-no-sg,formula_Ba3Na(ScTl3)4_gen_2097_relaxed__1_relaxed.cif,-0.0006597489,-0.4379836926108494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Na(ScTl3)4_gen_2097_relaxed__1_relaxed.cif,-0.25012442,Ba3Na(ScTl3)4_gen_2097_relaxed__1,3.1538461538461537,1.0262818510866412
CrystalLLM-no-sg,formula_Ag(SnRh)2_gen_9216_relaxed__1_relaxed.cif,-8.5722655e-05,-2.006452568042006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag(SnRh)2_gen_9216_relaxed__1_relaxed.cif,-0.12089515,Ag(SnRh)2_gen_9216_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_BaGaIO2_gen_11962_relaxed__1_relaxed.cif,0.9990436,-2.331891132635145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGaIO2_gen_11962_relaxed__1_relaxed.cif,-1.8403649,BaGaIO2_gen_11962_relaxed__1,3.6,3.382306905057553
CrystalLLM-no-sg,formula_Ba2LiP_gen_6924_relaxed__1_relaxed.cif,1.0012101,4.8435237895796935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiP_gen_6924_relaxed__1_relaxed.cif,-0.6569981,Ba2LiP_gen_6924_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Ag12S7_gen_8097_relaxed__1_relaxed.cif,0.0007806197,-11.243863912103908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag12S7_gen_8097_relaxed__1_relaxed.cif,-0.29081446,Ag12S7_gen_8097_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_Ba2Al2F11_gen_1563_relaxed__1_relaxed.cif,1.0018263,-2.84278089672532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Al2F11_gen_1563_relaxed__1_relaxed.cif,-3.8296835,Ba2Al2F11_gen_1563_relaxed__1,2.6666666666666665,1.5347819244295116
CrystalLLM-no-sg,formula_Al2AgAu3_gen_9271_relaxed__1_relaxed.cif,0.00063708425,-2.2286162821048165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2AgAu3_gen_9271_relaxed__1_relaxed.cif,-0.12423304,Al2AgAu3_gen_9271_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_As3P_gen_6409_relaxed__1_relaxed.cif,-0.00023077801,-3.5711939657968954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As3P_gen_6409_relaxed__1_relaxed.cif,0.18301383,As3P_gen_6409_relaxed__1,4.5,1.6583123951777
CrystalLLM-no-sg,formula_BaLi3(In2P)2_gen_11389_relaxed__1_relaxed.cif,-0.0003014356,-3.081800503459553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi3(In2P)2_gen_11389_relaxed__1_relaxed.cif,-0.45196134,BaLi3(In2P)2_gen_11389_relaxed__1,3.111111111111111,4.039924213932854
CrystalLLM-no-sg,formula_Ba2LiTl3(InI5)2_gen_7813_relaxed__1_relaxed.cif,0.9994106,-0.0104723985674652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2LiTl3(InI5)2_gen_7813_relaxed__1_relaxed.cif,-1.060723,Ba2LiTl3(InI5)2_gen_7813_relaxed__1,2.6315789473684212,1.7535085525218612
CrystalLLM-no-sg,formula_Ba2TlCd3Au4_gen_3168_relaxed__1_relaxed.cif,-0.0012122914,-1.3249600188876136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TlCd3Au4_gen_3168_relaxed__1_relaxed.cif,-0.4107138,Ba2TlCd3Au4_gen_3168_relaxed__1,4.0,2.6457513110645907
CrystalLLM-no-sg,formula_BaZnInPd2_gen_5856_relaxed__1_relaxed.cif,-0.0005901642,-0.6307544415237023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZnInPd2_gen_5856_relaxed__1_relaxed.cif,-0.58615535,BaZnInPd2_gen_5856_relaxed__1,7.0,5.019960159204453
CrystalLLM-no-sg,formula_BiHPt3_gen_2688_relaxed__1_relaxed.cif,-0.0015867092,-14.033910384066658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiHPt3_gen_2688_relaxed__1_relaxed.cif,0.14648417,BiHPt3_gen_2688_relaxed__1,3.6,4.223742416388576
CrystalLLM-no-sg,formula_Al2Cu_gen_9237_relaxed__1_relaxed.cif,0.0013892427,-2.2133696060700425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Cu_gen_9237_relaxed__1_relaxed.cif,-0.16570842,Al2Cu_gen_9237_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_BaInBi2_gen_6537_relaxed__1_relaxed.cif,0.0008887872,-1.956157297770167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaInBi2_gen_6537_relaxed__1_relaxed.cif,-0.47331873,BaInBi2_gen_6537_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_BaLuIr2_gen_7425_relaxed__1_relaxed.cif,-0.00031052157,-2.541839135531164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLuIr2_gen_7425_relaxed__1_relaxed.cif,-0.37834835,BaLuIr2_gen_7425_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_BaLi(CdBi)2_gen_10538_relaxed__1_relaxed.cif,-0.0027121678,-1.157452166179829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi(CdBi)2_gen_10538_relaxed__1_relaxed.cif,-0.39657134,BaLi(CdBi)2_gen_10538_relaxed__1,4.0,1.5275252316519468
CrystalLLM-no-sg,formula_BaSr4Tl5_gen_11820_relaxed__1_relaxed.cif,-0.0018100925,-0.2115730489726372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr4Tl5_gen_11820_relaxed__1_relaxed.cif,-0.35539126,BaSr4Tl5_gen_11820_relaxed__1,6.6,1.7435595774162693
CrystalLLM-no-sg,formula_Ba2C5O13_gen_9625_relaxed__1_relaxed.cif,0.9940666,-23.2456208110666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2C5O13_gen_9625_relaxed__1_relaxed.cif,-0.95458615,Ba2C5O13_gen_9625_relaxed__1,2.238095238095238,2.0909046095333474
CrystalLLM-no-sg,formula_BaSnRh_gen_11127_relaxed__1_relaxed.cif,0.0007888749,-2.322763232252133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSnRh_gen_11127_relaxed__1_relaxed.cif,-0.027033567,BaSnRh_gen_11127_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Ba(Tl2Pb)2_gen_7093_relaxed__1_relaxed.cif,-0.0011597052,-0.3077728491993109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(Tl2Pb)2_gen_7093_relaxed__1_relaxed.cif,-0.17758454,Ba(Tl2Pb)2_gen_7093_relaxed__1,4.285714285714286,1.749635530559413
CrystalLLM-no-sg,formula_Ba3TiO3_gen_6474_relaxed__1_relaxed.cif,-0.0011402294,-7.392364556822783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3TiO3_gen_6474_relaxed__1_relaxed.cif,-1.9126194,Ba3TiO3_gen_6474_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_BaCa_gen_9364_relaxed__1_relaxed.cif,-0.0028815493,-0.8785948191578316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCa_gen_9364_relaxed__1_relaxed.cif,-0.0064697564,BaCa_gen_9364_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaZnCd_gen_2851_relaxed__1_relaxed.cif,-0.0018599965,-0.5065400694758881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZnCd_gen_2851_relaxed__1_relaxed.cif,-0.3004494,BaZnCd_gen_2851_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ag9Au7_gen_4751_relaxed__1_relaxed.cif,-9.190664e-05,2.2997768606128784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag9Au7_gen_4751_relaxed__1_relaxed.cif,-0.0061157495,Ag9Au7_gen_4751_relaxed__1,8.307692307692308,0.8213137116947163
CrystalLLM-no-sg,formula_BaAl3_gen_7730_relaxed__1_relaxed.cif,-0.0005597584,-0.5194801921856383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAl3_gen_7730_relaxed__1_relaxed.cif,-0.26870224,BaAl3_gen_7730_relaxed__1,7.5,2.598076211353316
CrystalLLM-no-sg,formula_Ag2H3Rh2_gen_8632_relaxed__1_relaxed.cif,0.99702,-22.28250851438977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2H3Rh2_gen_8632_relaxed__1_relaxed.cif,-0.038068846,Ag2H3Rh2_gen_8632_relaxed__1,2.5714285714285716,1.5907898179514348
CrystalLLM-no-sg,formula_BaAs3H5O11_gen_10468_relaxed__1_relaxed.cif,0.9989836,-0.9009971023439232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAs3H5O11_gen_10468_relaxed__1_relaxed.cif,-1.5845772,BaAs3H5O11_gen_10468_relaxed__1,1.5555555555555556,1.0122703976826999
CrystalLLM-no-sg,formula_Ba2Ag3Sb4Au_gen_5184_relaxed__1_relaxed.cif,-0.000118959695,-0.4550073537438901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Ag3Sb4Au_gen_5184_relaxed__1_relaxed.cif,-0.58712655,Ba2Ag3Sb4Au_gen_5184_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Ba2Hg4Pd_gen_11521_relaxed__1_relaxed.cif,6.9998205e-06,-0.0317835146590354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Hg4Pd_gen_11521_relaxed__1_relaxed.cif,-0.39113122,Ba2Hg4Pd_gen_11521_relaxed__1,3.4285714285714284,2.060315014550851
CrystalLLM-no-sg,formula_BaAgPF_gen_324_relaxed__1_relaxed.cif,0.9988786,-2.102139331581856e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAgPF_gen_324_relaxed__1_relaxed.cif,-1.8977451,BaAgPF_gen_324_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_BaSrTl_gen_21_relaxed__1_relaxed.cif,-0.0022533312,-1.1359207093927917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrTl_gen_21_relaxed__1_relaxed.cif,-0.31502336,BaSrTl_gen_21_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ba2CdGePd6_gen_11456_relaxed__1_relaxed.cif,0.0006744042,-0.5635800844821748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CdGePd6_gen_11456_relaxed__1_relaxed.cif,-0.577444,Ba2CdGePd6_gen_11456_relaxed__1,4.4,4.476605857119878
CrystalLLM-no-sg,formula_BaCu2(BO3)2_gen_2612_relaxed__1_relaxed.cif,0.9945806,-0.2656497852723498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCu2(BO3)2_gen_2612_relaxed__1_relaxed.cif,-2.319236,BaCu2(BO3)2_gen_2612_relaxed__1,2.1818181818181817,1.526623238522424
CrystalLLM-no-sg,formula_Ba4(NaPb3)3_gen_2848_relaxed__1_relaxed.cif,-0.0018862858,-1.007836266605776e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4(NaPb3)3_gen_2848_relaxed__1_relaxed.cif,-0.49160638,Ba4(NaPb3)3_gen_2848_relaxed__1,7.333333333333333,0.7453559924999299
CrystalLLM-no-sg,formula_BaMnBr4_gen_7686_relaxed__1_relaxed.cif,0.9996735,-2.5213172951761926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaMnBr4_gen_7686_relaxed__1_relaxed.cif,-1.5360675,BaMnBr4_gen_7686_relaxed__1,2.8333333333333335,1.5723301886761005
CrystalLLM-no-sg,formula_BiPd7Pb3_gen_9681_relaxed__1_relaxed.cif,-0.0006865226,-1.470637483519773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiPd7Pb3_gen_9681_relaxed__1_relaxed.cif,-0.2877124,BiPd7Pb3_gen_9681_relaxed__1,6.666666666666667,1.5634719199411433
CrystalLLM-no-sg,formula_Ba6CaTl2_gen_8845_relaxed__1_relaxed.cif,-0.003000427,-2.1330492371789163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6CaTl2_gen_8845_relaxed__1_relaxed.cif,-0.26334393,Ba6CaTl2_gen_8845_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Be2PH3_gen_10794_relaxed__1_relaxed.cif,0.99791384,-25.159817784746107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2PH3_gen_10794_relaxed__1_relaxed.cif,-0.07705967,Be2PH3_gen_10794_relaxed__1,1.5,1.0
CrystalLLM-no-sg,formula_Be2CuPt2_gen_6010_relaxed__1_relaxed.cif,-0.0019110739,-0.2388718876949216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2CuPt2_gen_6010_relaxed__1_relaxed.cif,-0.5381037,Be2CuPt2_gen_6010_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_Ba2SmInS5_gen_1755_relaxed__1_relaxed.cif,1.0000161,-0.1288975444219028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SmInS5_gen_1755_relaxed__1_relaxed.cif,-1.8314356,Ba2SmInS5_gen_1755_relaxed__1,2.111111111111111,1.286204100310025
CrystalLLM-no-sg,formula_Ag4Au5_gen_394_relaxed__1_relaxed.cif,0.00066005066,-0.8604463706187772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag4Au5_gen_394_relaxed__1_relaxed.cif,0.032136634,Ag4Au5_gen_394_relaxed__1,7.454545454545454,1.1570838237598051
CrystalLLM-no-sg,formula_BaLaI6_gen_5115_relaxed__1_relaxed.cif,1.0007333,-1.9368573312060653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLaI6_gen_5115_relaxed__1_relaxed.cif,-1.7960345,BaLaI6_gen_5115_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_AlZn_gen_10000_relaxed__1_relaxed.cif,0.0008055754,-0.0188941326045872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlZn_gen_10000_relaxed__1_relaxed.cif,-0.063964725,AlZn_gen_10000_relaxed__1,8.0,1.0
CrystalLLM-no-sg,formula_Ag3HgAu3_gen_7450_relaxed__1_relaxed.cif,0.000147596,-2.416322316900765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3HgAu3_gen_7450_relaxed__1_relaxed.cif,-0.014931843,Ag3HgAu3_gen_7450_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba5Ce2DyO12_gen_8804_relaxed__1_relaxed.cif,0.3628047,-0.1108858603233207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Ce2DyO12_gen_8804_relaxed__1_relaxed.cif,-2.5335348,Ba5Ce2DyO12_gen_8804_relaxed__1,2.0588235294117645,1.7647058823529411
CrystalLLM-no-sg,formula_Br5Cl3_gen_6712_relaxed__1_relaxed.cif,0.99875605,-4.281720391559644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Br5Cl3_gen_6712_relaxed__1_relaxed.cif,-0.17806354,Br5Cl3_gen_6712_relaxed__1,2.75,1.3919410907075054
CrystalLLM-no-sg,formula_BaI4_gen_3577_relaxed__1_relaxed.cif,0.99778116,-0.2526269803018505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaI4_gen_3577_relaxed__1_relaxed.cif,-1.2867632,BaI4_gen_3577_relaxed__1,2.2,1.4696938456699067
CrystalLLM-no-sg,formula_AsH_gen_8353_relaxed__1_relaxed.cif,-0.0009914264,-22.87793868118973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsH_gen_8353_relaxed__1_relaxed.cif,0.7431421,AsH_gen_8353_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ba3Ti2F13_gen_4402_relaxed__1_relaxed.cif,0.99686,-0.5964333017512324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Ti2F13_gen_4402_relaxed__1_relaxed.cif,-3.8036964,Ba3Ti2F13_gen_4402_relaxed__1,2.6666666666666665,2.118699810942761
CrystalLLM-no-sg,formula_Ba8Ag3HgI4_gen_235_relaxed__1_relaxed.cif,0.0016609058,-0.6126299627051633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8Ag3HgI4_gen_235_relaxed__1_relaxed.cif,-0.41232297,Ba8Ag3HgI4_gen_235_relaxed__1,4.470588235294118,2.724996428682463
CrystalLLM-no-sg,formula_Ba2SmAgTe5_gen_937_relaxed__1_relaxed.cif,1.000774,-4.462687437933858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SmAgTe5_gen_937_relaxed__1_relaxed.cif,-1.5642409,Ba2SmAgTe5_gen_937_relaxed__1,2.875,1.8328597873268975
CrystalLLM-no-sg,formula_AgPt3_gen_1497_relaxed__1_relaxed.cif,-0.0015074946,-4.920657461468537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgPt3_gen_1497_relaxed__1_relaxed.cif,0.016900793,AgPt3_gen_1497_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BeCr2CoRu2_gen_5069_relaxed__1_relaxed.cif,-0.00034842268,-6.090134091681504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeCr2CoRu2_gen_5069_relaxed__1_relaxed.cif,0.0090723485,BeCr2CoRu2_gen_5069_relaxed__1,6.166666666666667,4.258977446393546
CrystalLLM-no-sg,formula_BiHRh2_gen_10469_relaxed__1_relaxed.cif,-0.0021208972,-28.277386426766512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiHRh2_gen_10469_relaxed__1_relaxed.cif,0.15018028,BiHRh2_gen_10469_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BPdRh_gen_8879_relaxed__1_relaxed.cif,0.00012892112,-11.294202460194484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BPdRh_gen_8879_relaxed__1_relaxed.cif,0.35293648,BPdRh_gen_8879_relaxed__1,2.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_BaCoAgCl6_gen_61_relaxed__1_relaxed.cif,0.0017020255,-2.999655935017869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCoAgCl6_gen_61_relaxed__1_relaxed.cif,-1.6106339,BaCoAgCl6_gen_61_relaxed__1,2.875,2.2603926650031405
CrystalLLM-no-sg,formula_AgHgPdAu_gen_17_relaxed__1_relaxed.cif,0.00021291152,-0.6237613168718422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgHgPdAu_gen_17_relaxed__1_relaxed.cif,-0.078180514,AgHgPdAu_gen_17_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_BaCu_gen_3949_relaxed__1_relaxed.cif,-0.0010103695,-7.337175666496756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCu_gen_3949_relaxed__1_relaxed.cif,-0.0080063045,BaCu_gen_3949_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaLaTlHg_gen_5143_relaxed__1_relaxed.cif,-0.0003629774,-1.457317716961456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLaTlHg_gen_5143_relaxed__1_relaxed.cif,-0.21118617,BaLaTlHg_gen_5143_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_AgGe2Te4As_gen_9600_relaxed__1_relaxed.cif,0.998847,-0.0795097256142574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgGe2Te4As_gen_9600_relaxed__1_relaxed.cif,-0.13217473,AgGe2Te4As_gen_9600_relaxed__1,3.111111111111111,0.5665577237325317
CrystalLLM-no-sg,formula_BaTmReO6_gen_9900_relaxed__1_relaxed.cif,-0.0017305054,-4.989714930076392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTmReO6_gen_9900_relaxed__1_relaxed.cif,-2.1128013,BaTmReO6_gen_9900_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_AlCuAu2_gen_8708_relaxed__1_relaxed.cif,0.0012568608,-0.5010947173811897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCuAu2_gen_8708_relaxed__1_relaxed.cif,-0.22914305,AlCuAu2_gen_8708_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Ag3Hg3Pd4_gen_368_relaxed__1_relaxed.cif,-2.3849308e-05,-0.2313988555888064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3Hg3Pd4_gen_368_relaxed__1_relaxed.cif,-0.06704418,Ag3Hg3Pd4_gen_368_relaxed__1,8.75,0.9682458365518543
CrystalLLM-no-sg,formula_Ba5Au3_gen_858_relaxed__1_relaxed.cif,6.54012e-05,-0.9837917193737936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Au3_gen_858_relaxed__1_relaxed.cif,-0.56758285,Ba5Au3_gen_858_relaxed__1,5.75,2.165063509461097
CrystalLLM-no-sg,formula_BaLi4MgTl2_gen_1937_relaxed__1_relaxed.cif,-4.6491623e-06,-2.660106255786473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi4MgTl2_gen_1937_relaxed__1_relaxed.cif,-0.041628182,BaLi4MgTl2_gen_1937_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Ba2Sr(CaMg)2_gen_76_relaxed__1_relaxed.cif,-0.0010808334,-0.1189876645955876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sr(CaMg)2_gen_76_relaxed__1_relaxed.cif,0.03195189,Ba2Sr(CaMg)2_gen_76_relaxed__1,4.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_Ba2NiHgN_gen_1152_relaxed__1_relaxed.cif,-0.0016675144,-3.423927141376536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2NiHgN_gen_1152_relaxed__1_relaxed.cif,-0.13398175,Ba2NiHgN_gen_1152_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Ba2NaLa2F13_gen_2778_relaxed__1_relaxed.cif,1.0015972,1.017788262903511e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2NaLa2F13_gen_2778_relaxed__1_relaxed.cif,-4.1358294,Ba2NaLa2F13_gen_2778_relaxed__1,3.8823529411764706,3.1037425784171573
CrystalLLM-no-sg,formula_BaSe2Cl5_gen_5773_relaxed__1_relaxed.cif,1.0025195,-0.3894072181980945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSe2Cl5_gen_5773_relaxed__1_relaxed.cif,-1.5797945,BaSe2Cl5_gen_5773_relaxed__1,1.7142857142857142,0.6998542122237652
CrystalLLM-no-sg,formula_Al4Ga5Ag2_gen_7709_relaxed__1_relaxed.cif,-0.0003074333,-1.4315165631461142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al4Ga5Ag2_gen_7709_relaxed__1_relaxed.cif,0.019442573,Al4Ga5Ag2_gen_7709_relaxed__1,7.090909090909091,3.369773271427389
CrystalLLM-no-sg,formula_Ba4LaSmScSnSe10_gen_7604_relaxed__1_relaxed.cif,0.9992769,-2.037938204825688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4LaSmScSnSe10_gen_7604_relaxed__1_relaxed.cif,-1.7707399,Ba4LaSmScSnSe10_gen_7604_relaxed__1,3.6470588235294117,2.1677089144339154
CrystalLLM-no-sg,formula_Ba(SrHg3)2_gen_6598_relaxed__1_relaxed.cif,-0.0013082884,-0.5345203690784688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(SrHg3)2_gen_6598_relaxed__1_relaxed.cif,-0.38942093,Ba(SrHg3)2_gen_6598_relaxed__1,6.25,1.0897247358851685
CrystalLLM-no-sg,formula_AlHS2_gen_8680_relaxed__1_relaxed.cif,1.0004967,-1.2276106467075525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlHS2_gen_8680_relaxed__1_relaxed.cif,-1.020512,AlHS2_gen_8680_relaxed__1,2.5,1.6583123951777
CrystalLLM-no-sg,formula_Ag2Te2S3Cl5_gen_1700_relaxed__1_relaxed.cif,0.9995847,-0.1787121609662278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2Te2S3Cl5_gen_1700_relaxed__1_relaxed.cif,-0.62112594,Ag2Te2S3Cl5_gen_1700_relaxed__1,2.1,1.2206555615733703
CrystalLLM-no-sg,formula_Al2GaCuO5_gen_494_relaxed__1_relaxed.cif,1.0017538,-0.7438900017253985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2GaCuO5_gen_494_relaxed__1_relaxed.cif,-2.368316,Al2GaCuO5_gen_494_relaxed__1,2.75,0.6614378277661477
CrystalLLM-no-sg,formula_AgPdF6_gen_4947_relaxed__1_relaxed.cif,0.0007551387,-0.086812923858554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgPdF6_gen_4947_relaxed__1_relaxed.cif,-1.5489833,AgPdF6_gen_4947_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_BaNa2SrCaPb2_gen_3874_relaxed__1_relaxed.cif,-0.0017327853,-3.311837210481844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNa2SrCaPb2_gen_3874_relaxed__1_relaxed.cif,-0.18347505,BaNa2SrCaPb2_gen_3874_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_BeHgTe2_gen_7068_relaxed__1_relaxed.cif,0.99702775,-1.0616959443472012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeHgTe2_gen_7068_relaxed__1_relaxed.cif,-0.14322196,BeHgTe2_gen_7068_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Ba4CuSeI2_gen_1496_relaxed__1_relaxed.cif,0.2529478,5.795401231788801e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4CuSeI2_gen_1496_relaxed__1_relaxed.cif,-1.313334,Ba4CuSeI2_gen_1496_relaxed__1,5.25,1.299038105676658
CrystalLLM-no-sg,formula_Ba14NaSrCd3_gen_2453_relaxed__1_relaxed.cif,0.00029056147,-1.2036519847039786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba14NaSrCd3_gen_2453_relaxed__1_relaxed.cif,-0.114384785,Ba14NaSrCd3_gen_2453_relaxed__1,4.4,5.057008338270101
CrystalLLM-no-sg,formula_Ba6HgPt3I2_gen_6862_relaxed__1_relaxed.cif,7.159263e-05,-1.2099270591381666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6HgPt3I2_gen_6862_relaxed__1_relaxed.cif,-0.8476794,Ba6HgPt3I2_gen_6862_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-no-sg,formula_Ba2Zn4Ag3Hg_gen_9326_relaxed__1_relaxed.cif,-0.0008815974,-0.5472452469597529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Zn4Ag3Hg_gen_9326_relaxed__1_relaxed.cif,-0.24219015,Ba2Zn4Ag3Hg_gen_9326_relaxed__1,5.4,1.9078784028338913
CrystalLLM-no-sg,formula_Bi5(PSe4)3_gen_2410_relaxed__1_relaxed.cif,0.11179207,-5.474757526602994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi5(PSe4)3_gen_2410_relaxed__1_relaxed.cif,-0.16247706,Bi5(PSe4)3_gen_2410_relaxed__1,3.823529411764706,2.0069084834390565
CrystalLLM-no-sg,formula_Ba3SrHg_gen_11399_relaxed__1_relaxed.cif,1.0045369,-0.3371027773536372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3SrHg_gen_11399_relaxed__1_relaxed.cif,-0.29287687,Ba3SrHg_gen_11399_relaxed__1,5.2,4.1182520563948
CrystalLLM-no-sg,formula_BaMgTl2Pb_gen_3616_relaxed__1_relaxed.cif,-0.00080464035,-1.9427949476728688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaMgTl2Pb_gen_3616_relaxed__1_relaxed.cif,-0.12411566,BaMgTl2Pb_gen_3616_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_Ba2SrCu_gen_5926_relaxed__1_relaxed.cif,-0.0018783323,-3.938130004424443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SrCu_gen_5926_relaxed__1_relaxed.cif,-0.033892468,Ba2SrCu_gen_5926_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_BiRh2Pb_gen_11576_relaxed__1_relaxed.cif,-0.0007462464,-5.829667860721361e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiRh2Pb_gen_11576_relaxed__1_relaxed.cif,-0.16443487,BiRh2Pb_gen_11576_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ba3Sr5_gen_740_relaxed__1_relaxed.cif,-0.0018714331,-0.2573438873463141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Sr5_gen_740_relaxed__1_relaxed.cif,-0.040485203,Ba3Sr5_gen_740_relaxed__1,7.0,0.5
CrystalLLM-no-sg,formula_Ag4SCl3_gen_658_relaxed__1_relaxed.cif,0.0007380396,-3.8722073921386624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag4SCl3_gen_658_relaxed__1_relaxed.cif,-0.35818103,Ag4SCl3_gen_658_relaxed__1,3.5,1.3228756555322954
CrystalLLM-no-sg,formula_BaNa2Ca_gen_1857_relaxed__1_relaxed.cif,-0.0040173978,-0.4699722268191657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNa2Ca_gen_1857_relaxed__1_relaxed.cif,-0.0660166,BaNa2Ca_gen_1857_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaLi(CuAu)2_gen_144_relaxed__1_relaxed.cif,1.123175e-05,-2.030876996475002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi(CuAu)2_gen_144_relaxed__1_relaxed.cif,-0.31844085,BaLi(CuAu)2_gen_144_relaxed__1,3.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_Al7Rh5_gen_8239_relaxed__1_relaxed.cif,-0.00012006983,1.0994161511733162e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al7Rh5_gen_8239_relaxed__1_relaxed.cif,-0.9173645,Al7Rh5_gen_8239_relaxed__1,7.5,1.5
CrystalLLM-no-sg,formula_Ag2Sn_gen_7912_relaxed__1_relaxed.cif,0.00021419674,-0.4522279409494981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2Sn_gen_7912_relaxed__1_relaxed.cif,0.022523656,Ag2Sn_gen_7912_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Ca2AgPd_gen_2477_relaxed__1_relaxed.cif,-0.0016643405,8.239714643865424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2AgPd_gen_2477_relaxed__1_relaxed.cif,-0.51696193,Ca2AgPd_gen_2477_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ba4Au_gen_7265_relaxed__1_relaxed.cif,0.000111628324,-1.333129815305688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Au_gen_7265_relaxed__1_relaxed.cif,-0.58356386,Ba4Au_gen_7265_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaCaEu2_gen_11636_relaxed__1_relaxed.cif,-0.002441153,-0.3863176244699169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCaEu2_gen_11636_relaxed__1_relaxed.cif,-0.016871363,BaCaEu2_gen_11636_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Be_gen_4763_relaxed__1_relaxed.cif,-0.0033267923,-1.7076591258956977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be_gen_4763_relaxed__1_relaxed.cif,-0.002273485,Be_gen_4763_relaxed__1,6.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_BiCl5_gen_5508_relaxed__1_relaxed.cif,0.99935603,-4.329521704531356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiCl5_gen_5508_relaxed__1_relaxed.cif,-0.69571793,BiCl5_gen_5508_relaxed__1,6.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_BaH4_gen_7658_relaxed__1_relaxed.cif,0.9985466,-11.750029223022922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaH4_gen_7658_relaxed__1_relaxed.cif,-0.4265065,BaH4_gen_7658_relaxed__1,5.6,3.826225293941798
CrystalLLM-no-sg,formula_Ba2CdPd4Pb3_gen_856_relaxed__1_relaxed.cif,-0.00078978017,-1.5093014830663074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CdPd4Pb3_gen_856_relaxed__1_relaxed.cif,-0.49986592,Ba2CdPd4Pb3_gen_856_relaxed__1,5.0,2.04939015319192
CrystalLLM-no-sg,formula_Ba2TlPt_gen_9082_relaxed__1_relaxed.cif,-0.0014003888,-5.156050643881923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TlPt_gen_9082_relaxed__1_relaxed.cif,-0.5817469,Ba2TlPt_gen_9082_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_BaOsO5_gen_1244_relaxed__1_relaxed.cif,-0.0009212941,-2.381898237578205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaOsO5_gen_1244_relaxed__1_relaxed.cif,-1.3890371,BaOsO5_gen_1244_relaxed__1,1.4285714285714286,0.4948716593053935
CrystalLLM-no-sg,formula_Al3Se4_gen_2397_relaxed__1_relaxed.cif,0.99864054,-4.838232178891188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Se4_gen_2397_relaxed__1_relaxed.cif,-0.5993531,Al3Se4_gen_2397_relaxed__1,4.0,3.4641016151377544
CrystalLLM-no-sg,formula_BaBiS2F_gen_9837_relaxed__1_relaxed.cif,0.998346,-3.887493680072797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaBiS2F_gen_9837_relaxed__1_relaxed.cif,-1.7422218,BaBiS2F_gen_9837_relaxed__1,5.4,1.8547236990991407
CrystalLLM-no-sg,formula_B6W5_gen_3819_relaxed__1_relaxed.cif,0.00038198754,-1.7770404864885636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_B6W5_gen_3819_relaxed__1_relaxed.cif,0.37132528,B6W5_gen_3819_relaxed__1,3.111111111111111,0.5665577237325317
CrystalLLM-no-sg,formula_Ag2GeAu3_gen_11842_relaxed__1_relaxed.cif,0.0011540651,-1.3717147189848116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2GeAu3_gen_11842_relaxed__1_relaxed.cif,0.03689678,Ag2GeAu3_gen_11842_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_B7CO12_gen_6126_relaxed__1_relaxed.cif,0.9999778,-1.2001414097156242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_B7CO12_gen_6126_relaxed__1_relaxed.cif,-2.4109874,B7CO12_gen_6126_relaxed__1,2.2222222222222223,0.6285393610547089
CrystalLLM-no-sg,formula_Ba2Si3Rh_gen_10558_relaxed__1_relaxed.cif,0.0008921325,-3.895321899763229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Si3Rh_gen_10558_relaxed__1_relaxed.cif,-0.5723483,Ba2Si3Rh_gen_10558_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ba2SrHg_gen_8236_relaxed__1_relaxed.cif,-0.0008201413,-0.7089351248488381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SrHg_gen_8236_relaxed__1_relaxed.cif,-0.34775543,Ba2SrHg_gen_8236_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_AsS(ICl)2_gen_11989_relaxed__1_relaxed.cif,1.0006561,-0.1522553674303212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsS(ICl)2_gen_11989_relaxed__1_relaxed.cif,-0.8214036,AsS(ICl)2_gen_11989_relaxed__1,1.2,0.4
CrystalLLM-no-sg,formula_Ca(NiSn)2_gen_3893_relaxed__1_relaxed.cif,-5.0056726e-05,-1.222256161699119e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca(NiSn)2_gen_3893_relaxed__1_relaxed.cif,-0.41458946,Ca(NiSn)2_gen_3893_relaxed__1,5.2,0.9797958971132713
CrystalLLM-no-sg,formula_Al5(Ga6Sn)2_gen_7148_relaxed__1_relaxed.cif,0.0006243512,-2.660888267002365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al5(Ga6Sn)2_gen_7148_relaxed__1_relaxed.cif,-0.0136410445,Al5(Ga6Sn)2_gen_7148_relaxed__1,6.615384615384615,2.704368589422607
CrystalLLM-no-sg,formula_Ba2Sn(HgO3)2_gen_6709_relaxed__1_relaxed.cif,0.99863625,-3.3707310607313534e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sn(HgO3)2_gen_6709_relaxed__1_relaxed.cif,-1.9623932,Ba2Sn(HgO3)2_gen_6709_relaxed__1,2.909090909090909,1.928473039599675
CrystalLLM-no-sg,formula_AgAu3_gen_570_relaxed__1_relaxed.cif,0.00069998205,4.3958310846218534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgAu3_gen_570_relaxed__1_relaxed.cif,-0.02500856,AgAu3_gen_570_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba3CaRh_gen_11824_relaxed__1_relaxed.cif,-0.0006500371,-0.7662664925287064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3CaRh_gen_11824_relaxed__1_relaxed.cif,-0.18127875,Ba3CaRh_gen_11824_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ca2CeTaN4_gen_8022_relaxed__1_relaxed.cif,0.0002770424,-2.589460419245358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2CeTaN4_gen_8022_relaxed__1_relaxed.cif,-1.3508621,Ca2CeTaN4_gen_8022_relaxed__1,2.5,1.224744871391589
CrystalLLM-no-sg,formula_BaYO_gen_3319_relaxed__1_relaxed.cif,-0.0010403208,-7.269872018836452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaYO_gen_3319_relaxed__1_relaxed.cif,-1.7742989,BaYO_gen_3319_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-no-sg,formula_Al2Zn5Au4_gen_11969_relaxed__1_relaxed.cif,0.00069235265,-0.5780338489709013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Zn5Au4_gen_11969_relaxed__1_relaxed.cif,-0.30052808,Al2Zn5Au4_gen_11969_relaxed__1,6.0,4.055175020198813
CrystalLLM-no-sg,formula_Ba4TlAg_gen_2934_relaxed__1_relaxed.cif,-0.0024935864,-1.1010641548096525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4TlAg_gen_2934_relaxed__1_relaxed.cif,-0.22771335,Ba4TlAg_gen_2934_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Al2V3Ga5Mo6_gen_1554_relaxed__1_relaxed.cif,0.00042861328,-0.0385179093439455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2V3Ga5Mo6_gen_1554_relaxed__1_relaxed.cif,-0.20510992,Al2V3Ga5Mo6_gen_1554_relaxed__1,8.277777777777779,0.6502611061510903
CrystalLLM-no-sg,formula_AgPd3S_gen_3442_relaxed__1_relaxed.cif,0.0012259707,-2.1115052243464616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgPd3S_gen_3442_relaxed__1_relaxed.cif,-0.36347845,AgPd3S_gen_3442_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_BaSrSe2_gen_3066_relaxed__1_relaxed.cif,1.0003839,2.7023511169600286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrSe2_gen_3066_relaxed__1_relaxed.cif,-2.0857255,BaSrSe2_gen_3066_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ca2Ga3Cu4Pb_gen_6942_relaxed__1_relaxed.cif,-0.0013166405,-1.5024928013784993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Ga3Cu4Pb_gen_6942_relaxed__1_relaxed.cif,-0.21341063,Ca2Ga3Cu4Pb_gen_6942_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_AlSi3_gen_3943_relaxed__1_relaxed.cif,-4.337728e-05,-2.756515108497036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlSi3_gen_3943_relaxed__1_relaxed.cif,0.36482224,AlSi3_gen_3943_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2Sr2Rh_gen_203_relaxed__1_relaxed.cif,-0.0014942363,-1.6065716421264842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sr2Rh_gen_203_relaxed__1_relaxed.cif,-0.13049404,Ba2Sr2Rh_gen_203_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_Ba5Ir4_gen_11380_relaxed__1_relaxed.cif,0.00014116243,-7.849020862676593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Ir4_gen_11380_relaxed__1_relaxed.cif,0.2245987,Ba5Ir4_gen_11380_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_Ba6CdGe(PBr)2_gen_2750_relaxed__1_relaxed.cif,-0.013234239,-0.838890026484212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6CdGe(PBr)2_gen_2750_relaxed__1_relaxed.cif,-1.2911103,Ba6CdGe(PBr)2_gen_2750_relaxed__1,5.5,1.118033988749895
CrystalLLM-no-sg,formula_Ba4(AlGa)3_gen_10910_relaxed__1_relaxed.cif,-0.0013226755,-0.09399358269119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4(AlGa)3_gen_10910_relaxed__1_relaxed.cif,-0.33177593,Ba4(AlGa)3_gen_10910_relaxed__1,6.4,3.8522720568516444
CrystalLLM-no-sg,formula_Ba2CaNi2_gen_10135_relaxed__1_relaxed.cif,-0.0025002547,-3.0331812871031564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CaNi2_gen_10135_relaxed__1_relaxed.cif,0.0022869706,Ba2CaNi2_gen_10135_relaxed__1,4.0,0.816496580927726
CrystalLLM-no-sg,formula_Ba3Yb2SbO8_gen_314_relaxed__1_relaxed.cif,-0.0016382821,-3.552542393935033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Yb2SbO8_gen_314_relaxed__1_relaxed.cif,-1.8841465,Ba3Yb2SbO8_gen_314_relaxed__1,2.8333333333333335,1.950783318453271
CrystalLLM-no-sg,formula_BaCuBr4_gen_744_relaxed__1_relaxed.cif,1.0009542,-1.775828003770858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCuBr4_gen_744_relaxed__1_relaxed.cif,-1.2777013,BaCuBr4_gen_744_relaxed__1,2.8333333333333335,1.5723301886761005
CrystalLLM-no-sg,formula_AgSbS2_gen_6463_relaxed__1_relaxed.cif,0.0010638162,-4.851487305349999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSbS2_gen_6463_relaxed__1_relaxed.cif,-0.5175951,AgSbS2_gen_6463_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_BaTmPdSe3_gen_4995_relaxed__1_relaxed.cif,0.99992394,-7.678621667031826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTmPdSe3_gen_4995_relaxed__1_relaxed.cif,-1.838622,BaTmPdSe3_gen_4995_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_BaAl2Pd3_gen_513_relaxed__1_relaxed.cif,0.00032647327,-5.813525865665462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAl2Pd3_gen_513_relaxed__1_relaxed.cif,-0.79623306,BaAl2Pd3_gen_513_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_Ag3Sb3S7I_gen_3852_relaxed__1_relaxed.cif,0.9935106,-3.227480003817333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3Sb3S7I_gen_3852_relaxed__1_relaxed.cif,-0.43895084,Ag3Sb3S7I_gen_3852_relaxed__1,2.230769230769231,1.3674145257408599
CrystalLLM-no-sg,formula_Ca2CoSi4Pt3_gen_6963_relaxed__1_relaxed.cif,-0.00027173012,-0.0392905824191489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2CoSi4Pt3_gen_6963_relaxed__1_relaxed.cif,-0.8405186,Ca2CoSi4Pt3_gen_6963_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_BAsPbO5_gen_1023_relaxed__1_relaxed.cif,0.9913304,-18.77304323030979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BAsPbO5_gen_1023_relaxed__1_relaxed.cif,-1.2526634,BAsPbO5_gen_1023_relaxed__1,2.25,1.0897247358851685
CrystalLLM-no-sg,formula_Al2Hg5Au3_gen_2884_relaxed__1_relaxed.cif,6.3963234e-05,-1.5764789121778149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Hg5Au3_gen_2884_relaxed__1_relaxed.cif,-0.09272362,Al2Hg5Au3_gen_2884_relaxed__1,4.4,1.8547236990991407
CrystalLLM-no-sg,formula_BaWN3_gen_4019_relaxed__1_relaxed.cif,1.0007595,-1.953802412708413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaWN3_gen_4019_relaxed__1_relaxed.cif,-0.6831639,BaWN3_gen_4019_relaxed__1,1.8,1.1661903789690602
CrystalLLM-no-sg,formula_BiHRh3_gen_158_relaxed__1_relaxed.cif,-0.0026694462,-2.927864616320712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiHRh3_gen_158_relaxed__1_relaxed.cif,-0.0074632466,BiHRh3_gen_158_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ba(LiBi)2_gen_11972_relaxed__1_relaxed.cif,1.0003954,-1.442847384160734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(LiBi)2_gen_11972_relaxed__1_relaxed.cif,-0.8057865,Ba(LiBi)2_gen_11972_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_Ba2Be(AsO2)3_gen_7831_relaxed__1_relaxed.cif,0.99855816,-0.3439211310624528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Be(AsO2)3_gen_7831_relaxed__1_relaxed.cif,-2.1513758,Ba2Be(AsO2)3_gen_7831_relaxed__1,1.5,0.5
CrystalLLM-no-sg,formula_Ba2MgCd3Ga4_gen_118_relaxed__1_relaxed.cif,-0.00042264536,-3.1709655546984394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2MgCd3Ga4_gen_118_relaxed__1_relaxed.cif,-0.30904356,Ba2MgCd3Ga4_gen_118_relaxed__1,3.7777777777777777,1.0304020550550783
CrystalLLM-no-sg,formula_AlGa_gen_1642_relaxed__1_relaxed.cif,-0.000589937,-1.063008447793216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlGa_gen_1642_relaxed__1_relaxed.cif,-0.0024242103,AlGa_gen_1642_relaxed__1,12.0,0.816496580927726
CrystalLLM-no-sg,formula_BaIn3Pd_gen_6334_relaxed__1_relaxed.cif,-0.000633426,-8.07295257642383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaIn3Pd_gen_6334_relaxed__1_relaxed.cif,-0.50317407,BaIn3Pd_gen_6334_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_BaPdS2_gen_6100_relaxed__1_relaxed.cif,-0.00025046244,-2.893289802034682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPdS2_gen_6100_relaxed__1_relaxed.cif,-1.3941664,BaPdS2_gen_6100_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_BaNaLiAg_gen_11581_relaxed__1_relaxed.cif,-0.001279328,-1.7649362832470428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNaLiAg_gen_11581_relaxed__1_relaxed.cif,-0.0105641335,BaNaLiAg_gen_11581_relaxed__1,4.75,3.766629793329841
CrystalLLM-no-sg,formula_BaCaAl2Au5_gen_4343_relaxed__1_relaxed.cif,3.2626092e-05,-0.2555351513308905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCaAl2Au5_gen_4343_relaxed__1_relaxed.cif,-0.62604254,BaCaAl2Au5_gen_4343_relaxed__1,5.777777777777778,4.540625942600566
CrystalLLM-no-sg,formula_BaAl2Ga3_gen_3185_relaxed__1_relaxed.cif,-0.0012131557,-2.726950730600247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAl2Ga3_gen_3185_relaxed__1_relaxed.cif,0.5495416,BaAl2Ga3_gen_3185_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Ba3TlV2O8_gen_859_relaxed__1_relaxed.cif,1.0003155,-1.862510050146548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3TlV2O8_gen_859_relaxed__1_relaxed.cif,-2.7997417,Ba3TlV2O8_gen_859_relaxed__1,2.142857142857143,1.8844151368961315
CrystalLLM-no-sg,formula_AlBi2Au3_gen_10677_relaxed__1_relaxed.cif,-0.0006641671,-0.7923490019249446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlBi2Au3_gen_10677_relaxed__1_relaxed.cif,-0.14307246,AlBi2Au3_gen_10677_relaxed__1,7.0,1.4142135623730951
CrystalLLM-no-sg,formula_BeVCo2_gen_3465_relaxed__1_relaxed.cif,-0.0016196072,-1.1841201282439013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeVCo2_gen_3465_relaxed__1_relaxed.cif,-0.17611945,BeVCo2_gen_3465_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Al2In2Pb_gen_10009_relaxed__1_relaxed.cif,0.00088988617,-1.0400216315544362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2In2Pb_gen_10009_relaxed__1_relaxed.cif,0.11099458,Al2In2Pb_gen_10009_relaxed__1,8.8,1.469693845669907
CrystalLLM-no-sg,formula_Ba4GeS2I_gen_9134_relaxed__1_relaxed.cif,0.9984914,-2.2423792044133792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4GeS2I_gen_9134_relaxed__1_relaxed.cif,-1.7913097,Ba4GeS2I_gen_9134_relaxed__1,3.25,1.299038105676658
CrystalLLM-no-sg,formula_BeBr2_gen_8400_relaxed__1_relaxed.cif,-0.005137164,-5.3073394650350725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeBr2_gen_8400_relaxed__1_relaxed.cif,0.27359706,BeBr2_gen_8400_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_BaSrAgPb_gen_7294_relaxed__1_relaxed.cif,-0.0010975152,-1.920063123065736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrAgPb_gen_7294_relaxed__1_relaxed.cif,-0.46088964,BaSrAgPb_gen_7294_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ca2Al3Ag5_gen_4687_relaxed__1_relaxed.cif,0.0007249601,-3.458064122618344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Al3Ag5_gen_4687_relaxed__1_relaxed.cif,0.26425824,Ca2Al3Ag5_gen_4687_relaxed__1,4.0,2.260776661041756
CrystalLLM-no-sg,formula_Ba2CdBi4Pb3_gen_1104_relaxed__1_relaxed.cif,-0.00047906488,-0.356631522430954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CdBi4Pb3_gen_1104_relaxed__1_relaxed.cif,-0.5149513,Ba2CdBi4Pb3_gen_1104_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_AlOF2_gen_4296_relaxed__1_relaxed.cif,0.99880517,-2.002754527217898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlOF2_gen_4296_relaxed__1_relaxed.cif,-3.0209029,AlOF2_gen_4296_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ag2Pd3Pb2_gen_9831_relaxed__1_relaxed.cif,-0.0012571663,-0.8678962955742369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2Pd3Pb2_gen_9831_relaxed__1_relaxed.cif,-0.14851856,Ag2Pd3Pb2_gen_9831_relaxed__1,6.571428571428571,2.258769757263128
CrystalLLM-no-sg,formula_BeCuPt2_gen_2186_relaxed__1_relaxed.cif,-0.0014175847,-2.3068506565535456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeCuPt2_gen_2186_relaxed__1_relaxed.cif,-0.4333561,BeCuPt2_gen_2186_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Ba2TlAu7_gen_8311_relaxed__1_relaxed.cif,0.000286147,-0.6098291791147618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TlAu7_gen_8311_relaxed__1_relaxed.cif,-0.50117254,Ba2TlAu7_gen_8311_relaxed__1,5.2,1.98997487421324
CrystalLLM-no-sg,formula_BaLa2Tl9_gen_11859_relaxed__1_relaxed.cif,1.0207295e-05,-0.6439716149818989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLa2Tl9_gen_11859_relaxed__1_relaxed.cif,-0.25200123,BaLa2Tl9_gen_11859_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ba2TaInN4_gen_2705_relaxed__1_relaxed.cif,-0.0009875931,-8.611924966170466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TaInN4_gen_2705_relaxed__1_relaxed.cif,-0.406766,Ba2TaInN4_gen_2705_relaxed__1,3.5,3.605551275463989
CrystalLLM-no-sg,formula_Al2Cd_gen_10100_relaxed__1_relaxed.cif,0.00033710152,-5.170807242417924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2Cd_gen_10100_relaxed__1_relaxed.cif,-0.009986475,Al2Cd_gen_10100_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_As2Ru2Au_gen_2706_relaxed__1_relaxed.cif,-0.00092539936,-0.524306882028752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_As2Ru2Au_gen_2706_relaxed__1_relaxed.cif,-0.155856,As2Ru2Au_gen_2706_relaxed__1,5.2,3.4292856398964493
CrystalLLM-no-sg,formula_Ba3Sc5VO11_gen_7757_relaxed__1_relaxed.cif,0.99957967,-0.2623923946126149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Sc5VO11_gen_7757_relaxed__1_relaxed.cif,-3.0505357,Ba3Sc5VO11_gen_7757_relaxed__1,2.35,1.1947803145348521
CrystalLLM-no-sg,formula_Ba2Mn(OsO4)3_gen_4474_relaxed__1_relaxed.cif,0.14912096,-0.0685969833146059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Mn(OsO4)3_gen_4474_relaxed__1_relaxed.cif,-1.7660974,Ba2Mn(OsO4)3_gen_4474_relaxed__1,2.4375,1.539835624344365
CrystalLLM-no-sg,formula_Be2Nb2AlNi5_gen_4797_relaxed__1_relaxed.cif,-0.0007805452,-0.8668182067571817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2Nb2AlNi5_gen_4797_relaxed__1_relaxed.cif,-0.38045335,Be2Nb2AlNi5_gen_4797_relaxed__1,5.222222222222222,2.779999111821512
CrystalLLM-no-sg,formula_Al3Ga2Pb3S10_gen_6781_relaxed__1_relaxed.cif,1.0016428,-0.0282797643031548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Ga2Pb3S10_gen_6781_relaxed__1_relaxed.cif,-0.9980413,Al3Ga2Pb3S10_gen_6781_relaxed__1,2.2222222222222223,1.1331154474650633
CrystalLLM-no-sg,formula_BiOsO4_gen_10342_relaxed__1_relaxed.cif,1.0001498,-2.579724808004096e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiOsO4_gen_10342_relaxed__1_relaxed.cif,-0.7674377,BiOsO4_gen_10342_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Ba3Te(HO)2_gen_11210_relaxed__1_relaxed.cif,0.99961436,-6.390987555992727e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Te(HO)2_gen_11210_relaxed__1_relaxed.cif,-1.9738125,Ba3Te(HO)2_gen_11210_relaxed__1,3.5,2.0615528128088303
CrystalLLM-no-sg,formula_AsPd2_gen_9340_relaxed__1_relaxed.cif,0.0005769916,-0.7815446304009912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsPd2_gen_9340_relaxed__1_relaxed.cif,-0.36427322,AsPd2_gen_9340_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_BaEuCdHg_gen_4012_relaxed__1_relaxed.cif,-0.00059248507,-0.8825971417105793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaEuCdHg_gen_4012_relaxed__1_relaxed.cif,-0.43507546,BaEuCdHg_gen_4012_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_BaCaLa2Co_gen_4004_relaxed__1_relaxed.cif,-0.0008931495,-2.764901275210112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCaLa2Co_gen_4004_relaxed__1_relaxed.cif,0.50226223,BaCaLa2Co_gen_4004_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_AsPd6Au_gen_7765_relaxed__1_relaxed.cif,-9.43169e-05,-0.7667742732671675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsPd6Au_gen_7765_relaxed__1_relaxed.cif,-0.012565121,AsPd6Au_gen_7765_relaxed__1,6.25,2.0463381929681126
CrystalLLM-no-sg,formula_AlV4As_gen_1898_relaxed__1_relaxed.cif,-0.00055729225,-6.266639044418617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlV4As_gen_1898_relaxed__1_relaxed.cif,0.26678133,AlV4As_gen_1898_relaxed__1,2.0,0.816496580927726
CrystalLLM-no-sg,formula_BaDyI4_gen_9132_relaxed__1_relaxed.cif,0.9990852,-0.0033180394696637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaDyI4_gen_9132_relaxed__1_relaxed.cif,-1.2731582,BaDyI4_gen_9132_relaxed__1,3.6,0.8
CrystalLLM-no-sg,formula_Ba8IrO3_gen_3954_relaxed__1_relaxed.cif,0.0010514706,-1.1053191731814658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8IrO3_gen_3954_relaxed__1_relaxed.cif,-1.8728011,Ba8IrO3_gen_3954_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_AlCu2Ru_gen_7521_relaxed__1_relaxed.cif,0.0012094453,-1.8736919091792767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCu2Ru_gen_7521_relaxed__1_relaxed.cif,-0.2067067,AlCu2Ru_gen_7521_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_BeSb2HPd6_gen_9455_relaxed__1_relaxed.cif,0.00035357475,-1.2047723256730796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeSb2HPd6_gen_9455_relaxed__1_relaxed.cif,-0.38162035,BeSb2HPd6_gen_9455_relaxed__1,5.454545454545454,2.01646118298353
CrystalLLM-no-sg,formula_BaSrCd_gen_10930_relaxed__1_relaxed.cif,-0.00221961,-9.171504565246081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrCd_gen_10930_relaxed__1_relaxed.cif,-0.2501437,BaSrCd_gen_10930_relaxed__1,5.5,2.23606797749979
CrystalLLM-no-sg,formula_Al3Zn2CrS7_gen_11591_relaxed__1_relaxed.cif,-0.044182003,-5.116754256026825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3Zn2CrS7_gen_11591_relaxed__1_relaxed.cif,-1.0093381,Al3Zn2CrS7_gen_11591_relaxed__1,2.8,1.2489995996796797
CrystalLLM-no-sg,formula_Ba2Sb2Au_gen_3612_relaxed__1_relaxed.cif,-0.00026239455,-9.575114322868817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sb2Au_gen_3612_relaxed__1_relaxed.cif,-0.93255234,Ba2Sb2Au_gen_3612_relaxed__1,3.2,2.315167380558045
CrystalLLM-no-sg,formula_Ba2CeZnSe5_gen_1504_relaxed__1_relaxed.cif,0.9994918,-2.842325185330413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CeZnSe5_gen_1504_relaxed__1_relaxed.cif,-1.7961788,Ba2CeZnSe5_gen_1504_relaxed__1,4.5,2.345207879911715
CrystalLLM-no-sg,formula_Ba2SrGa_gen_6744_relaxed__1_relaxed.cif,-0.002015315,-0.9316639419444808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SrGa_gen_6744_relaxed__1_relaxed.cif,-0.06344299,Ba2SrGa_gen_6744_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-no-sg,formula_Ba8Na2Rh3_gen_6421_relaxed__1_relaxed.cif,-0.00046380982,-2.30823705289578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8Na2Rh3_gen_6421_relaxed__1_relaxed.cif,0.5937108,Ba8Na2Rh3_gen_6421_relaxed__1,3.5294117647058822,0.4991341984846218
CrystalLLM-no-sg,formula_Ba4Pd2PtO8_gen_10333_relaxed__1_relaxed.cif,0.00096499175,-7.385484595884578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Pd2PtO8_gen_10333_relaxed__1_relaxed.cif,-1.7708976,Ba4Pd2PtO8_gen_10333_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_AlCd_gen_4266_relaxed__1_relaxed.cif,-0.00032343715,-2.4734298903953804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCd_gen_4266_relaxed__1_relaxed.cif,0.1916663,AlCd_gen_4266_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaLiAg2_gen_3446_relaxed__1_relaxed.cif,-0.0014130659,-0.6494694666059351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiAg2_gen_3446_relaxed__1_relaxed.cif,-0.23970708,BaLiAg2_gen_3446_relaxed__1,5.75,4.437059837324712
CrystalLLM-no-sg,formula_Ag11SbAu7_gen_7876_relaxed__1_relaxed.cif,0.00035285577,-0.2861672312736129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag11SbAu7_gen_7876_relaxed__1_relaxed.cif,-0.021764249,Ag11SbAu7_gen_7876_relaxed__1,6.444444444444445,2.9101779674908435
CrystalLLM-no-sg,formula_Ba2Sn2Hg2Sb3_gen_8985_relaxed__1_relaxed.cif,-0.0012071356,-1.179450207595972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sn2Hg2Sb3_gen_8985_relaxed__1_relaxed.cif,-0.544519,Ba2Sn2Hg2Sb3_gen_8985_relaxed__1,5.428571428571429,3.063944369932459
CrystalLLM-no-sg,formula_BaLi2Cu_gen_4533_relaxed__1_relaxed.cif,-0.0024499372,-3.3457410373229832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi2Cu_gen_4533_relaxed__1_relaxed.cif,0.3102205,BaLi2Cu_gen_4533_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Bi(PdPb)3_gen_6589_relaxed__1_relaxed.cif,-0.0008497909,-0.9485904845590284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi(PdPb)3_gen_6589_relaxed__1_relaxed.cif,-0.22784066,Bi(PdPb)3_gen_6589_relaxed__1,5.833333333333333,1.5723301886761005
CrystalLLM-no-sg,formula_AgSO4_gen_4796_relaxed__1_relaxed.cif,-0.00042633712,-0.5561773656879078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgSO4_gen_4796_relaxed__1_relaxed.cif,-1.3737634,AgSO4_gen_4796_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_BaCu3Si2_gen_9574_relaxed__1_relaxed.cif,0.00022177398,-4.027859592991601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCu3Si2_gen_9574_relaxed__1_relaxed.cif,0.22706118,BaCu3Si2_gen_9574_relaxed__1,2.6666666666666665,1.4907119849998596
CrystalLLM-no-sg,formula_AlTl2F5_gen_9488_relaxed__1_relaxed.cif,1.0017959,-2.1541835748183408e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlTl2F5_gen_9488_relaxed__1_relaxed.cif,-3.0688133,AlTl2F5_gen_9488_relaxed__1,4.0,3.8078865529319543
CrystalLLM-no-sg,formula_AlHgAsI6_gen_4345_relaxed__1_relaxed.cif,1.0014303,-3.5998253406728904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlHgAsI6_gen_4345_relaxed__1_relaxed.cif,-0.58108544,AlHgAsI6_gen_4345_relaxed__1,2.2222222222222223,1.314684396244359
CrystalLLM-no-sg,formula_Ba5Sr5Ca3_gen_1006_relaxed__1_relaxed.cif,-0.0020169318,-4.0481999717256926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Sr5Ca3_gen_1006_relaxed__1_relaxed.cif,-0.038198665,Ba5Sr5Ca3_gen_1006_relaxed__1,7.0,2.6832815729997477
CrystalLLM-no-sg,formula_AsP2SBr7_gen_5604_relaxed__1_relaxed.cif,0.9983678,-4.164473011853351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsP2SBr7_gen_5604_relaxed__1_relaxed.cif,-0.5276396,AsP2SBr7_gen_5604_relaxed__1,1.8,1.469693845669907
CrystalLLM-no-sg,formula_Ag3Hg5S8_gen_10759_relaxed__1_relaxed.cif,-0.013990469,-0.0414179426761454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3Hg5S8_gen_10759_relaxed__1_relaxed.cif,-0.20907605,Ag3Hg5S8_gen_10759_relaxed__1,2.111111111111111,0.9938079899999066
CrystalLLM-no-sg,formula_Ca2CuHg_gen_11102_relaxed__1_relaxed.cif,-0.0019544922,-5.189125825561496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2CuHg_gen_11102_relaxed__1_relaxed.cif,-0.3502787,Ca2CuHg_gen_11102_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaLa3CrSb2O5_gen_2698_relaxed__1_relaxed.cif,-0.0015432686,-2.947847218803376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLa3CrSb2O5_gen_2698_relaxed__1_relaxed.cif,-2.3618083,BaLa3CrSb2O5_gen_2698_relaxed__1,3.4166666666666665,1.4976833963009524
CrystalLLM-no-sg,formula_BaGa4Ge3_gen_5286_relaxed__1_relaxed.cif,0.00038359314,-5.246172460290111e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGa4Ge3_gen_5286_relaxed__1_relaxed.cif,-0.2693299,BaGa4Ge3_gen_5286_relaxed__1,6.75,3.6314597615834874
CrystalLLM-no-sg,formula_BaLaZnAs3_gen_10620_relaxed__1_relaxed.cif,-0.0013436414,-0.9995763204348548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLaZnAs3_gen_10620_relaxed__1_relaxed.cif,-0.87418854,BaLaZnAs3_gen_10620_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_Ba2NdHfO6_gen_3580_relaxed__1_relaxed.cif,0.0008587688,-4.16260849347638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2NdHfO6_gen_3580_relaxed__1_relaxed.cif,-3.4566672,Ba2NdHfO6_gen_3580_relaxed__1,4.4,4.223742416388575
CrystalLLM-no-sg,formula_BaPb3Br8_gen_5675_relaxed__1_relaxed.cif,0.9993173,2.9743091161438064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPb3Br8_gen_5675_relaxed__1_relaxed.cif,-1.059143,BaPb3Br8_gen_5675_relaxed__1,2.0,2.0
CrystalLLM-no-sg,formula_Al(HCl2)3_gen_4971_relaxed__1_relaxed.cif,0.996748,-27.88287745473596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al(HCl2)3_gen_4971_relaxed__1_relaxed.cif,0.018384412,Al(HCl2)3_gen_4971_relaxed__1,5.142857142857143,0.989743318610787
CrystalLLM-no-sg,formula_AuI6Br11_gen_3913_relaxed__1_relaxed.cif,0.9984728,-0.1027467735154302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AuI6Br11_gen_3913_relaxed__1_relaxed.cif,-0.5436047,AuI6Br11_gen_3913_relaxed__1,2.0,0.7745966692414834
CrystalLLM-no-sg,formula_AlAgBi2S5_gen_1462_relaxed__1_relaxed.cif,1.000329,-1.4835894375764254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlAgBi2S5_gen_1462_relaxed__1_relaxed.cif,-0.8328091,AlAgBi2S5_gen_1462_relaxed__1,3.0,1.3333333333333333
CrystalLLM-no-sg,formula_BeAlAu2_gen_5012_relaxed__1_relaxed.cif,5.903095e-05,-1.179488758974085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeAlAu2_gen_5012_relaxed__1_relaxed.cif,-0.24926193,BeAlAu2_gen_5012_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_BaSnTeO6_gen_9435_relaxed__1_relaxed.cif,0.99866927,-0.0141573435969777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSnTeO6_gen_9435_relaxed__1_relaxed.cif,-2.2406688,BaSnTeO6_gen_9435_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Ba4InPt_gen_2284_relaxed__1_relaxed.cif,-0.0003008172,-1.1586296274782353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4InPt_gen_2284_relaxed__1_relaxed.cif,-0.575665,Ba4InPt_gen_2284_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaSr6Ca_gen_1681_relaxed__1_relaxed.cif,-0.0021852888,-0.0003260782088931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr6Ca_gen_1681_relaxed__1_relaxed.cif,-0.049750477,BaSr6Ca_gen_1681_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ba8Te4PBr3_gen_2681_relaxed__1_relaxed.cif,1.001067,-0.7433893627803909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8Te4PBr3_gen_2681_relaxed__1_relaxed.cif,-1.7342916,Ba8Te4PBr3_gen_2681_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_BaNaCd2Au_gen_864_relaxed__1_relaxed.cif,-0.0016628243,-0.8711141969907408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNaCd2Au_gen_864_relaxed__1_relaxed.cif,-0.36140794,BaNaCd2Au_gen_864_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_Ca2Ag2SnCl10_gen_952_relaxed__1_relaxed.cif,1.0012059,-0.8784975986869045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Ag2SnCl10_gen_952_relaxed__1_relaxed.cif,-1.648256,Ca2Ag2SnCl10_gen_952_relaxed__1,2.8,1.514375558880073
CrystalLLM-no-sg,formula_AlZnC_gen_2638_relaxed__1_relaxed.cif,0.000784941,-11.528202995884492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlZnC_gen_2638_relaxed__1_relaxed.cif,0.29013747,AlZnC_gen_2638_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ba2PtRhN_gen_7616_relaxed__1_relaxed.cif,5.632639e-05,-1.1550761008675223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2PtRhN_gen_7616_relaxed__1_relaxed.cif,-0.65613186,Ba2PtRhN_gen_7616_relaxed__1,3.6,3.2000000000000006
CrystalLLM-no-sg,formula_BaCdInPt2_gen_9847_relaxed__1_relaxed.cif,-0.001397524,-2.609155733676234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCdInPt2_gen_9847_relaxed__1_relaxed.cif,-0.22949398,BaCdInPt2_gen_9847_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ag2BiAu_gen_1325_relaxed__1_relaxed.cif,-0.0010662638,-0.6964472142811231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2BiAu_gen_1325_relaxed__1_relaxed.cif,0.033164963,Ag2BiAu_gen_1325_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Ba4Cd3In2Ge7_gen_4250_relaxed__1_relaxed.cif,-0.00039163232,-3.168903684682665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Cd3In2Ge7_gen_4250_relaxed__1_relaxed.cif,0.2426916,Ba4Cd3In2Ge7_gen_4250_relaxed__1,4.133333333333334,3.6490485822410688
CrystalLLM-no-sg,formula_BaAg2(HgH3)2_gen_8498_relaxed__1_relaxed.cif,0.99298155,-15.853237899026604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaAg2(HgH3)2_gen_8498_relaxed__1_relaxed.cif,-0.06334262,BaAg2(HgH3)2_gen_8498_relaxed__1,3.090909090909091,2.7453943400984544
CrystalLLM-no-sg,formula_Ba4SmTe5_gen_1963_relaxed__1_relaxed.cif,-0.0014011711,-1.7788076048748342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4SmTe5_gen_1963_relaxed__1_relaxed.cif,-1.5671122,Ba4SmTe5_gen_1963_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_Ca2ErAgSe4_gen_5145_relaxed__1_relaxed.cif,0.9991143,-0.1645718590253774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2ErAgSe4_gen_5145_relaxed__1_relaxed.cif,-1.5601836,Ca2ErAgSe4_gen_5145_relaxed__1,4.444444444444445,1.892154040658489
CrystalLLM-no-sg,formula_BaTl2(Hg2Pb)2_gen_5124_relaxed__1_relaxed.cif,-0.0014827922,-1.1356800713111856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTl2(Hg2Pb)2_gen_5124_relaxed__1_relaxed.cif,-0.116324425,BaTl2(Hg2Pb)2_gen_5124_relaxed__1,3.0,1.3228756555322954
CrystalLLM-no-sg,formula_Ba_gen_10672_relaxed__1_relaxed.cif,-0.0018874854,-5.5372940125518666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba_gen_10672_relaxed__1_relaxed.cif,-0.3984818,Ba_gen_10672_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BeGaOsRu_gen_138_relaxed__1_relaxed.cif,-0.00033632666,-1.9601605309399888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeGaOsRu_gen_138_relaxed__1_relaxed.cif,-0.17692378,BeGaOsRu_gen_138_relaxed__1,5.75,2.680951323690902
CrystalLLM-no-sg,formula_Ba8H3N_gen_5747_relaxed__1_relaxed.cif,-0.0002591461,-12.992713795529935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8H3N_gen_5747_relaxed__1_relaxed.cif,-0.16592878,Ba8H3N_gen_5747_relaxed__1,3.8181818181818183,2.979267201486171
CrystalLLM-no-sg,formula_Ba3Sr2CaAu_gen_2761_relaxed__1_relaxed.cif,-0.00095314905,-0.0878981102468137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Sr2CaAu_gen_2761_relaxed__1_relaxed.cif,-0.41786572,Ba3Sr2CaAu_gen_2761_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_AgGe7_gen_9092_relaxed__1_relaxed.cif,-0.0005103275,-1.2866437005304847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgGe7_gen_9092_relaxed__1_relaxed.cif,0.29059237,AgGe7_gen_9092_relaxed__1,8.0,2.160246899469287
CrystalLLM-no-sg,formula_Ba3Tm2Nb3O12_gen_3664_relaxed__1_relaxed.cif,1.0000602,-0.6842526185097316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Tm2Nb3O12_gen_3664_relaxed__1_relaxed.cif,-3.060266,Ba3Tm2Nb3O12_gen_3664_relaxed__1,2.15,1.6815171720800235
CrystalLLM-no-sg,formula_Ca13Zn6_gen_10145_relaxed__1_relaxed.cif,-0.0020092279,-1.3133608588213245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca13Zn6_gen_10145_relaxed__1_relaxed.cif,-0.18242657,Ca13Zn6_gen_10145_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_BaTmP2O7_gen_4034_relaxed__1_relaxed.cif,0.99967575,-0.0599382679405297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTmP2O7_gen_4034_relaxed__1_relaxed.cif,-1.8564634,BaTmP2O7_gen_4034_relaxed__1,2.8,2.7129319932501073
CrystalLLM-no-sg,formula_Al2ZnAg11Hg4_gen_9636_relaxed__1_relaxed.cif,0.00048451126,-1.765676490693372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2ZnAg11Hg4_gen_9636_relaxed__1_relaxed.cif,0.026103154,Al2ZnAg11Hg4_gen_9636_relaxed__1,4.923076923076923,2.36843143359087
CrystalLLM-no-sg,formula_Ba4Zn_gen_768_relaxed__1_relaxed.cif,-0.0014492162,-3.139200722941452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Zn_gen_768_relaxed__1_relaxed.cif,-0.15338126,Ba4Zn_gen_768_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Al2CuO4_gen_10954_relaxed__1_relaxed.cif,-0.00046206266,-2.6694330647142435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2CuO4_gen_10954_relaxed__1_relaxed.cif,-2.5488708,Al2CuO4_gen_10954_relaxed__1,5.142857142857143,0.8329931278350431
CrystalLLM-no-sg,formula_BaCd2PbAu4_gen_1203_relaxed__1_relaxed.cif,-0.00036273524,-0.3374819647753084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCd2PbAu4_gen_1203_relaxed__1_relaxed.cif,-0.38449556,BaCd2PbAu4_gen_1203_relaxed__1,6.25,1.1989578808281798
CrystalLLM-no-sg,formula_Ba(RhPb)2_gen_10506_relaxed__1_relaxed.cif,-0.0007803291,-0.841030415658262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(RhPb)2_gen_10506_relaxed__1_relaxed.cif,0.009031966,Ba(RhPb)2_gen_10506_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Ca2(CdSn)5_gen_5996_relaxed__1_relaxed.cif,-0.00025495887,-2.498238969275207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2(CdSn)5_gen_5996_relaxed__1_relaxed.cif,-0.24079183,Ca2(CdSn)5_gen_5996_relaxed__1,5.818181818181818,2.9485954073139737
CrystalLLM-no-sg,formula_Be5BHAu3O10_gen_9044_relaxed__1_relaxed.cif,0.99880207,-0.1735675953849031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be5BHAu3O10_gen_9044_relaxed__1_relaxed.cif,-2.2870276,Be5BHAu3O10_gen_9044_relaxed__1,2.55,1.0712142642814273
CrystalLLM-no-sg,formula_Ba2TaFeO6_gen_9566_relaxed__1_relaxed.cif,0.99894166,-1.0555158137577573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TaFeO6_gen_9566_relaxed__1_relaxed.cif,-2.9721847,Ba2TaFeO6_gen_9566_relaxed__1,4.6,4.079215610874227
CrystalLLM-no-sg,formula_Ba(TlRh)2_gen_8700_relaxed__1_relaxed.cif,-0.0016764477,-1.1736802234517727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(TlRh)2_gen_8700_relaxed__1_relaxed.cif,0.01838918,Ba(TlRh)2_gen_8700_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Ca2Cd3Rh2_gen_4410_relaxed__1_relaxed.cif,-0.002391521,-2.553473492425712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Cd3Rh2_gen_4410_relaxed__1_relaxed.cif,-0.2560747,Ca2Cd3Rh2_gen_4410_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ba(ReP)2_gen_1246_relaxed__1_relaxed.cif,0.0011713132,-1.540360409935212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(ReP)2_gen_1246_relaxed__1_relaxed.cif,-0.64069134,Ba(ReP)2_gen_1246_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_AlCuAgAu_gen_5839_relaxed__1_relaxed.cif,0.00086160377,-1.7168293613076382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCuAgAu_gen_5839_relaxed__1_relaxed.cif,-0.16765504,AlCuAgAu_gen_5839_relaxed__1,6.25,1.0897247358851685
CrystalLLM-no-sg,formula_Al3ZnAg5_gen_10159_relaxed__1_relaxed.cif,0.0012456775,-1.8111882978961145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3ZnAg5_gen_10159_relaxed__1_relaxed.cif,-0.04407978,Al3ZnAg5_gen_10159_relaxed__1,6.888888888888889,1.7916128329552332
CrystalLLM-no-sg,formula_BaSrAgO4_gen_11131_relaxed__1_relaxed.cif,-0.002903156,-7.386562800482073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrAgO4_gen_11131_relaxed__1_relaxed.cif,-1.242317,BaSrAgO4_gen_11131_relaxed__1,3.2,2.638181191654584
CrystalLLM-no-sg,formula_BePtAu2_gen_2755_relaxed__1_relaxed.cif,0.00018214062,-1.1897078954005585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BePtAu2_gen_2755_relaxed__1_relaxed.cif,-0.18556264,BePtAu2_gen_2755_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_BaCrRhPbO8_gen_9240_relaxed__1_relaxed.cif,0.9970764,-0.5046061749946005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCrRhPbO8_gen_9240_relaxed__1_relaxed.cif,-1.5280912,BaCrRhPbO8_gen_9240_relaxed__1,1.8181818181818181,1.192261549873091
CrystalLLM-no-sg,formula_BaGe3Pt_gen_11044_relaxed__1_relaxed.cif,1.167506e-05,-0.8444582163772824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGe3Pt_gen_11044_relaxed__1_relaxed.cif,-0.5782789,BaGe3Pt_gen_11044_relaxed__1,5.6,3.6110940170535573
CrystalLLM-no-sg,formula_Br3NO_gen_11075_relaxed__1_relaxed.cif,0.9988545,-8.046558480895559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Br3NO_gen_11075_relaxed__1_relaxed.cif,0.48325852,Br3NO_gen_11075_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_Ba5Li2(CePd5)2_gen_8409_relaxed__1_relaxed.cif,-0.00018352643,-1.088495119809656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba5Li2(CePd5)2_gen_8409_relaxed__1_relaxed.cif,-0.6082729,Ba5Li2(CePd5)2_gen_8409_relaxed__1,4.363636363636363,1.4937887931959075
CrystalLLM-no-sg,formula_BaPd3Au_gen_10905_relaxed__1_relaxed.cif,-0.00017540157,-3.018327183100561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPd3Au_gen_10905_relaxed__1_relaxed.cif,-0.1651817,BaPd3Au_gen_10905_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_BaSrLi_gen_10810_relaxed__1_relaxed.cif,-0.002276875,-2.9180328132323146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrLi_gen_10810_relaxed__1_relaxed.cif,-0.1321768,BaSrLi_gen_10810_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ca2Ce3HfAs6_gen_3392_relaxed__1_relaxed.cif,-0.00095823035,-1.1808259493531649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Ce3HfAs6_gen_3392_relaxed__1_relaxed.cif,-0.9004841,Ca2Ce3HfAs6_gen_3392_relaxed__1,4.0,1.7795130420052185
CrystalLLM-no-sg,formula_Ba2Sn3Pt_gen_6435_relaxed__1_relaxed.cif,0.0013110042,-0.3604046047606509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sn3Pt_gen_6435_relaxed__1_relaxed.cif,-0.6154114,Ba2Sn3Pt_gen_6435_relaxed__1,2.1666666666666665,0.6871842709362768
CrystalLLM-no-sg,formula_AlNi2Rh_gen_8940_relaxed__1_relaxed.cif,0.00018192083,-2.285063003499701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlNi2Rh_gen_8940_relaxed__1_relaxed.cif,-0.4088597,AlNi2Rh_gen_8940_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ba2TbRhO6_gen_1590_relaxed__1_relaxed.cif,2.1606684e-06,-0.5941552918130493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TbRhO6_gen_1590_relaxed__1_relaxed.cif,-2.0397363,Ba2TbRhO6_gen_1590_relaxed__1,3.0,2.280350850198276
CrystalLLM-no-sg,formula_Ca2Bi3Ir_gen_4836_relaxed__1_relaxed.cif,-0.0011486188,-1.5314512057282386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Bi3Ir_gen_4836_relaxed__1_relaxed.cif,-0.48784384,Ca2Bi3Ir_gen_4836_relaxed__1,5.0,2.516611478423583
CrystalLLM-no-sg,formula_BaMgTlPb_gen_10671_relaxed__1_relaxed.cif,-0.001981154,-2.1397280685206588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaMgTlPb_gen_10671_relaxed__1_relaxed.cif,-0.07074892,BaMgTlPb_gen_10671_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_BaLi2AgF8_gen_11193_relaxed__1_relaxed.cif,0.001497183,-7.48997590062284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi2AgF8_gen_11193_relaxed__1_relaxed.cif,-2.3771377,BaLi2AgF8_gen_11193_relaxed__1,3.3333333333333335,0.74535599249993
CrystalLLM-no-sg,formula_Ba4Mg5_gen_10387_relaxed__1_relaxed.cif,-0.0012582392,-0.9217918501490634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Mg5_gen_10387_relaxed__1_relaxed.cif,-0.039637774,Ba4Mg5_gen_10387_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_BaTb2EuI2_gen_10262_relaxed__1_relaxed.cif,0.0018274784,-1.1425165683571024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTb2EuI2_gen_10262_relaxed__1_relaxed.cif,-4.29902,BaTb2EuI2_gen_10262_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Ca2(MgSn)5_gen_5030_relaxed__1_relaxed.cif,0.0010921732,-0.8123580091991327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2(MgSn)5_gen_5030_relaxed__1_relaxed.cif,-0.3085943,Ca2(MgSn)5_gen_5030_relaxed__1,8.615384615384615,1.820332240953728
CrystalLLM-no-sg,formula_AlZn2Rh_gen_5185_relaxed__1_relaxed.cif,-0.001348637,-4.784710165164804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlZn2Rh_gen_5185_relaxed__1_relaxed.cif,0.19517231,AlZn2Rh_gen_5185_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_AlCu2Ni3H4_gen_1358_relaxed__1_relaxed.cif,-0.0004878044,-4.543462743928065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCu2Ni3H4_gen_1358_relaxed__1_relaxed.cif,-0.20597456,AlCu2Ni3H4_gen_1358_relaxed__1,3.3636363636363638,0.8813963377120598
CrystalLLM-no-sg,formula_Ag2P6Au_gen_3923_relaxed__1_relaxed.cif,0.0017149672,-1.4133204688525054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2P6Au_gen_3923_relaxed__1_relaxed.cif,0.09956455,Ag2P6Au_gen_3923_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_Ba4Ti2VO11_gen_11616_relaxed__1_relaxed.cif,-4.7661364e-05,-7.527281441618468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4Ti2VO11_gen_11616_relaxed__1_relaxed.cif,-1.7376881,Ba4Ti2VO11_gen_11616_relaxed__1,2.3333333333333335,1.5456030825826172
CrystalLLM-no-sg,formula_Bi6PdPtAu2_gen_9803_relaxed__1_relaxed.cif,-0.0004011169,-0.8512632028608627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi6PdPtAu2_gen_9803_relaxed__1_relaxed.cif,-0.20275246,Bi6PdPtAu2_gen_9803_relaxed__1,4.714285714285714,2.2497165354319457
CrystalLLM-no-sg,formula_Ca2Au_gen_10071_relaxed__1_relaxed.cif,-9.095669e-05,-8.990291740289319e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Au_gen_10071_relaxed__1_relaxed.cif,-0.5156225,Ca2Au_gen_10071_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ba(AsPt)2_gen_11451_relaxed__1_relaxed.cif,-0.0009917021,-1.7076719026442022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(AsPt)2_gen_11451_relaxed__1_relaxed.cif,-0.7903279,Ba(AsPt)2_gen_11451_relaxed__1,7.0,5.019960159204453
CrystalLLM-no-sg,formula_Al2FeOs_gen_1727_relaxed__1_relaxed.cif,-0.0011431277,-1.1687217223974589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2FeOs_gen_1727_relaxed__1_relaxed.cif,-0.43030858,Al2FeOs_gen_1727_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_AsAu_gen_9318_relaxed__1_relaxed.cif,0.0012001097,-2.263681460671581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsAu_gen_9318_relaxed__1_relaxed.cif,0.15048125,AsAu_gen_9318_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca2AgPdPb2_gen_2878_relaxed__1_relaxed.cif,-0.0011671074,-0.3588459427147206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2AgPdPb2_gen_2878_relaxed__1_relaxed.cif,-0.48280066,Ca2AgPdPb2_gen_2878_relaxed__1,4.333333333333333,1.7950549357115013
CrystalLLM-no-sg,formula_Ba3Ga3Si_gen_7255_relaxed__1_relaxed.cif,0.0022210479,-2.589854008382459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Ga3Si_gen_7255_relaxed__1_relaxed.cif,-0.35269713,Ba3Ga3Si_gen_7255_relaxed__1,4.285714285714286,1.979486637221574
CrystalLLM-no-sg,formula_Ba2Ho5Se13_gen_8683_relaxed__1_relaxed.cif,1.0007106,-2.859961642153538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Ho5Se13_gen_8683_relaxed__1_relaxed.cif,-1.1948754,Ba2Ho5Se13_gen_8683_relaxed__1,3.8181818181818183,2.3088045634909626
CrystalLLM-no-sg,formula_Ag2Pd_gen_1670_relaxed__1_relaxed.cif,0.00024056435,-7.808939493305796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2Pd_gen_1670_relaxed__1_relaxed.cif,-0.0048546493,Ag2Pd_gen_1670_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaCdHg9_gen_89_relaxed__1_relaxed.cif,-0.001400359,-1.111490546888104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCdHg9_gen_89_relaxed__1_relaxed.cif,-0.13808542,BaCdHg9_gen_89_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_BaLiSb_gen_11376_relaxed__1_relaxed.cif,0.99901366,-0.9884156965423352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiSb_gen_11376_relaxed__1_relaxed.cif,-0.9802666,BaLiSb_gen_11376_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ba6P3S_gen_6501_relaxed__1_relaxed.cif,1.0014334,-0.1047183156465775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba6P3S_gen_6501_relaxed__1_relaxed.cif,-1.3176794,Ba6P3S_gen_6501_relaxed__1,2.888888888888889,1.6629588385661962
CrystalLLM-no-sg,formula_Ca2H4S2ClO11_gen_6690_relaxed__1_relaxed.cif,0.9977987,-0.7995006176630629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2H4S2ClO11_gen_6690_relaxed__1_relaxed.cif,-1.4791608,Ca2H4S2ClO11_gen_6690_relaxed__1,1.15,0.3570714214271425
CrystalLLM-no-sg,formula_AlAg_gen_5706_relaxed__1_relaxed.cif,0.00092962757,-1.0483528949951573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlAg_gen_5706_relaxed__1_relaxed.cif,-0.073706165,AlAg_gen_5706_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba3PbO_gen_5556_relaxed__1_relaxed.cif,-0.002946712,-0.0601668423783159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3PbO_gen_5556_relaxed__1_relaxed.cif,-1.5013981,Ba3PbO_gen_5556_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_BaSr2CaPd_gen_4163_relaxed__1_relaxed.cif,-0.00038126856,-1.5446930998211013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr2CaPd_gen_4163_relaxed__1_relaxed.cif,-0.014313847,BaSr2CaPd_gen_4163_relaxed__1,9.142857142857142,1.8070158058105024
CrystalLLM-no-sg,formula_Ba2GaIr_gen_2741_relaxed__1_relaxed.cif,0.00019083172,-1.542039821029504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2GaIr_gen_2741_relaxed__1_relaxed.cif,0.1017915,Ba2GaIr_gen_2741_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Be(BRh3)2_gen_8842_relaxed__1_relaxed.cif,-0.0012917593,-0.0589936479624971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be(BRh3)2_gen_8842_relaxed__1_relaxed.cif,-0.3529246,Be(BRh3)2_gen_8842_relaxed__1,3.5555555555555554,1.892154040658489
CrystalLLM-no-sg,formula_AlCdPb2_gen_5809_relaxed__1_relaxed.cif,-0.00032649562,-1.4904202279442962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCdPb2_gen_5809_relaxed__1_relaxed.cif,0.10216659,AlCdPb2_gen_5809_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_BaCuNiGe2_gen_10006_relaxed__1_relaxed.cif,-6.105378e-05,-2.356753880076677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCuNiGe2_gen_10006_relaxed__1_relaxed.cif,0.046512887,BaCuNiGe2_gen_10006_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Ba2CeWO6_gen_2151_relaxed__1_relaxed.cif,1.0022069,-0.0094665661181894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CeWO6_gen_2151_relaxed__1_relaxed.cif,-1.300527,Ba2CeWO6_gen_2151_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_BaCdF4_gen_9097_relaxed__1_relaxed.cif,1.0028416,-0.7604747295220339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCdF4_gen_9097_relaxed__1_relaxed.cif,-2.690702,BaCdF4_gen_9097_relaxed__1,3.2,2.4000000000000004
CrystalLLM-no-sg,formula_Ba2SrCa_gen_9778_relaxed__1_relaxed.cif,-0.0022155792,-4.8160448076056345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SrCa_gen_9778_relaxed__1_relaxed.cif,-0.04200928,Ba2SrCa_gen_9778_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2ZnAsPt6_gen_750_relaxed__1_relaxed.cif,-0.00064991787,-7.15955657998685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2ZnAsPt6_gen_750_relaxed__1_relaxed.cif,-0.65680456,Ba2ZnAsPt6_gen_750_relaxed__1,5.4,1.9595917942265424
CrystalLLM-no-sg,formula_Ba2Zn3Sb4Au_gen_9996_relaxed__1_relaxed.cif,-0.0012678951,-0.0144785062291314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Zn3Sb4Au_gen_9996_relaxed__1_relaxed.cif,-0.6677915,Ba2Zn3Sb4Au_gen_9996_relaxed__1,5.333333333333333,2.5819888974716116
CrystalLLM-no-sg,formula_Ca(PPd2)2_gen_2225_relaxed__1_relaxed.cif,0.00035339966,-1.9537505986896209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca(PPd2)2_gen_2225_relaxed__1_relaxed.cif,-0.6496192,Ca(PPd2)2_gen_2225_relaxed__1,3.7142857142857144,2.1852940772540506
CrystalLLM-no-sg,formula_BaSr2Pt_gen_4157_relaxed__1_relaxed.cif,-3.9163977e-05,-0.6850818940247583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSr2Pt_gen_4157_relaxed__1_relaxed.cif,-0.9411582,BaSr2Pt_gen_4157_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Ba3Pr(YTe3)2_gen_3711_relaxed__1_relaxed.cif,-5.094707e-05,-9.209636106939973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Pr(YTe3)2_gen_3711_relaxed__1_relaxed.cif,-1.1754631,Ba3Pr(YTe3)2_gen_3711_relaxed__1,5.666666666666667,1.3743685418725535
CrystalLLM-no-sg,formula_Ba4P2F3_gen_2467_relaxed__1_relaxed.cif,-0.0025274232,-3.0488730112191864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4P2F3_gen_2467_relaxed__1_relaxed.cif,-3.0154812,Ba4P2F3_gen_2467_relaxed__1,3.0,2.6457513110645907
CrystalLLM-no-sg,formula_Ba2H3O10_gen_2653_relaxed__1_relaxed.cif,0.9994364,-0.4019399358966827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2H3O10_gen_2653_relaxed__1_relaxed.cif,-1.4730402,Ba2H3O10_gen_2653_relaxed__1,2.0625,2.105610065990377
CrystalLLM-no-sg,formula_Ba2NaLi5Au2_gen_10509_relaxed__1_relaxed.cif,-0.0042695478,-3.658444556024988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2NaLi5Au2_gen_10509_relaxed__1_relaxed.cif,-0.22479305,Ba2NaLi5Au2_gen_10509_relaxed__1,3.4,2.0099751242241783
CrystalLLM-no-sg,formula_Ca(GePd)2_gen_2072_relaxed__1_relaxed.cif,0.00058665127,-1.1304750830422305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca(GePd)2_gen_2072_relaxed__1_relaxed.cif,-0.6932869,Ca(GePd)2_gen_2072_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Ag2S2ICl_gen_10544_relaxed__1_relaxed.cif,0.99822533,-0.5602659695663006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag2S2ICl_gen_10544_relaxed__1_relaxed.cif,-0.44428357,Ag2S2ICl_gen_10544_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_Ba3NbFe2O9_gen_6278_relaxed__1_relaxed.cif,0.999128,-2.8850349232437644e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3NbFe2O9_gen_6278_relaxed__1_relaxed.cif,-2.6703556,Ba3NbFe2O9_gen_6278_relaxed__1,4.8,3.9191835884530852
CrystalLLM-no-sg,formula_Ba3SrPd_gen_6331_relaxed__1_relaxed.cif,1.0016316,-7.697775937204473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3SrPd_gen_6331_relaxed__1_relaxed.cif,-0.27517167,Ba3SrPd_gen_6331_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ba2TlHg8_gen_7569_relaxed__1_relaxed.cif,-0.0014041997,-0.3686894752225326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TlHg8_gen_7569_relaxed__1_relaxed.cif,-0.33751142,Ba2TlHg8_gen_7569_relaxed__1,9.454545454545455,2.840090791238784
CrystalLLM-no-sg,formula_BaNaSr5_gen_896_relaxed__1_relaxed.cif,-0.0049254782,-0.6253555547520164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNaSr5_gen_896_relaxed__1_relaxed.cif,-0.010736883,BaNaSr5_gen_896_relaxed__1,2.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_Ba7Au3I2_gen_7932_relaxed__1_relaxed.cif,-0.0006835982,-0.9089143167987108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba7Au3I2_gen_7932_relaxed__1_relaxed.cif,-0.9701024,Ba7Au3I2_gen_7932_relaxed__1,5.2727272727272725,1.3545149477955765
CrystalLLM-no-sg,formula_BaS17_gen_8049_relaxed__1_relaxed.cif,1.0016015,-0.0615860721510654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaS17_gen_8049_relaxed__1_relaxed.cif,-0.8435049,BaS17_gen_8049_relaxed__1,2.3,1.6155494421403513
CrystalLLM-no-sg,formula_BaCuAs_gen_11464_relaxed__1_relaxed.cif,-0.0004913211,-1.5767993835286416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCuAs_gen_11464_relaxed__1_relaxed.cif,-0.81386375,BaCuAs_gen_11464_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_AlCu_gen_8309_relaxed__1_relaxed.cif,0.00087720156,-1.381713359792754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlCu_gen_8309_relaxed__1_relaxed.cif,-0.238725,AlCu_gen_8309_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaTl(WO4)2_gen_9798_relaxed__1_relaxed.cif,1.0003719,-4.744769510239086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTl(WO4)2_gen_9798_relaxed__1_relaxed.cif,-2.1812446,BaTl(WO4)2_gen_9798_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_Ba2SnGe3_gen_2008_relaxed__1_relaxed.cif,0.00027148053,-0.3084601136089692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2SnGe3_gen_2008_relaxed__1_relaxed.cif,-0.46799597,Ba2SnGe3_gen_2008_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_BaGaIr_gen_10652_relaxed__1_relaxed.cif,0.0005479269,-0.8177729218758409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGaIr_gen_10652_relaxed__1_relaxed.cif,-0.50577724,BaGaIr_gen_10652_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_BeCo3H_gen_7159_relaxed__1_relaxed.cif,-0.0011669062,-3.791021295748836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeCo3H_gen_7159_relaxed__1_relaxed.cif,0.71130896,BeCo3H_gen_7159_relaxed__1,3.0,3.774917217635375
CrystalLLM-no-sg,formula_Al3GaRh2_gen_11982_relaxed__1_relaxed.cif,-0.00042433664,-5.407265450191427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3GaRh2_gen_11982_relaxed__1_relaxed.cif,-0.6112652,Al3GaRh2_gen_11982_relaxed__1,4.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_Al4Sn3S13_gen_9394_relaxed__1_relaxed.cif,0.99932325,-5.124095309448368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al4Sn3S13_gen_9394_relaxed__1_relaxed.cif,-1.0776505,Al4Sn3S13_gen_9394_relaxed__1,2.4705882352941178,0.977249866225656
CrystalLLM-no-sg,formula_BaIn5Hg14_gen_9150_relaxed__1_relaxed.cif,-0.0019456819,-0.3039037100558954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaIn5Hg14_gen_9150_relaxed__1_relaxed.cif,-0.1270634,BaIn5Hg14_gen_9150_relaxed__1,6.315789473684211,3.3253829471434346
CrystalLLM-no-sg,formula_Ag(OsO4)2_gen_7051_relaxed__1_relaxed.cif,-0.00051573664,-1.0622141265787697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag(OsO4)2_gen_7051_relaxed__1_relaxed.cif,-1.3702027,Ag(OsO4)2_gen_7051_relaxed__1,2.0,1.7056057308448835
CrystalLLM-no-sg,formula_Al3ZnIr4_gen_2743_relaxed__1_relaxed.cif,-0.00044726208,-2.1786895896392005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al3ZnIr4_gen_2743_relaxed__1_relaxed.cif,-0.72265244,Al3ZnIr4_gen_2743_relaxed__1,6.5,2.1213203435596424
CrystalLLM-no-sg,formula_Ba4H2N_gen_10713_relaxed__1_relaxed.cif,-0.00272144,-10.197480566093232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4H2N_gen_10713_relaxed__1_relaxed.cif,-0.5518981,Ba4H2N_gen_10713_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-no-sg,formula_Ba2TbReO6_gen_9351_relaxed__1_relaxed.cif,-0.0030954294,-1.1295250261227369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2TbReO6_gen_9351_relaxed__1_relaxed.cif,-2.3930585,Ba2TbReO6_gen_9351_relaxed__1,2.6,2.244994432064365
CrystalLLM-no-sg,formula_Be2V2W_gen_6477_relaxed__1_relaxed.cif,-0.0009238124,-2.469214888427223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be2V2W_gen_6477_relaxed__1_relaxed.cif,-0.18225527,Be2V2W_gen_6477_relaxed__1,5.2,3.4292856398964497
CrystalLLM-no-sg,formula_AlTlS2_gen_6606_relaxed__1_relaxed.cif,0.99850726,-0.3652199951197941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlTlS2_gen_6606_relaxed__1_relaxed.cif,-1.1889958,AlTlS2_gen_6606_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_BaNa3Hg_gen_7126_relaxed__1_relaxed.cif,-0.003178753,-1.7754011831688172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNa3Hg_gen_7126_relaxed__1_relaxed.cif,-0.13969773,BaNa3Hg_gen_7126_relaxed__1,6.0,2.0976176963403033
CrystalLLM-no-sg,formula_BaLiYSe3_gen_3782_relaxed__1_relaxed.cif,1.0001268,3.4650952077454534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiYSe3_gen_3782_relaxed__1_relaxed.cif,-2.0342422,BaLiYSe3_gen_3782_relaxed__1,3.0,1.632993161855452
CrystalLLM-no-sg,formula_Ba2NbMoO6_gen_3330_relaxed__1_relaxed.cif,0.9989908,-1.1817044782602049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2NbMoO6_gen_3330_relaxed__1_relaxed.cif,-2.8412464,Ba2NbMoO6_gen_3330_relaxed__1,3.4,2.1540659228538015
CrystalLLM-no-sg,formula_Be5Cu_gen_5683_relaxed__1_relaxed.cif,-0.0010914914,-6.434078935733822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be5Cu_gen_5683_relaxed__1_relaxed.cif,-0.036557868,Be5Cu_gen_5683_relaxed__1,5.4,1.2
CrystalLLM-no-sg,formula_Ba2Li7Ca8Au3_gen_5720_relaxed__1_relaxed.cif,0.17106576,-2.9652896266435254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Li7Ca8Au3_gen_5720_relaxed__1_relaxed.cif,-0.26040107,Ba2Li7Ca8Au3_gen_5720_relaxed__1,2.0952380952380953,1.4110030847646717
CrystalLLM-no-sg,formula_Al2NiBi5Se12_gen_2213_relaxed__1_relaxed.cif,0.32870612,-0.6015199925728938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2NiBi5Se12_gen_2213_relaxed__1_relaxed.cif,-0.6147636,Al2NiBi5Se12_gen_2213_relaxed__1,2.5,1.848422751068236
CrystalLLM-no-sg,formula_BiAs3(Rh3Pb)4_gen_10597_relaxed__1_relaxed.cif,-9.3933195e-05,-1.223361159232791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiAs3(Rh3Pb)4_gen_10597_relaxed__1_relaxed.cif,-0.3766759,BiAs3(Rh3Pb)4_gen_10597_relaxed__1,3.9285714285714284,1.7914194577120646
CrystalLLM-no-sg,formula_BeCd(HgSe2)2_gen_11772_relaxed__1_relaxed.cif,1.000066,-0.4583866876369362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeCd(HgSe2)2_gen_11772_relaxed__1_relaxed.cif,-0.65487576,BeCd(HgSe2)2_gen_11772_relaxed__1,3.0,2.2038926600773587
CrystalLLM-no-sg,formula_BaLiCdO3_gen_6951_relaxed__1_relaxed.cif,0.004105918,-0.5134546868538136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiCdO3_gen_6951_relaxed__1_relaxed.cif,-1.9872514,BaLiCdO3_gen_6951_relaxed__1,4.0,2.23606797749979
CrystalLLM-no-sg,formula_BeAlHOs2_gen_4842_relaxed__1_relaxed.cif,0.0003162995,-1.5140967646385368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeAlHOs2_gen_4842_relaxed__1_relaxed.cif,-0.27421352,BeAlHOs2_gen_4842_relaxed__1,4.25,2.947456530637899
CrystalLLM-no-sg,formula_AgF_gen_3641_relaxed__1_relaxed.cif,-0.0002092272,-0.196588625033313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgF_gen_3641_relaxed__1_relaxed.cif,-1.065724,AgF_gen_3641_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ca(SiIr)2_gen_3668_relaxed__1_relaxed.cif,0.00017756969,-1.2868279642292486e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca(SiIr)2_gen_3668_relaxed__1_relaxed.cif,-0.91271174,Ca(SiIr)2_gen_3668_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_BaCu3Sb_gen_1439_relaxed__1_relaxed.cif,0.00047284365,-2.737280488681086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCu3Sb_gen_1439_relaxed__1_relaxed.cif,-0.048149318,BaCu3Sb_gen_1439_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ba3Ga10Au_gen_2162_relaxed__1_relaxed.cif,8.378178e-06,-1.5688349801433346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Ga10Au_gen_2162_relaxed__1_relaxed.cif,-0.51469135,Ba3Ga10Au_gen_2162_relaxed__1,4.705882352941177,3.4259340655437733
CrystalLLM-no-sg,formula_BeFePt2_gen_2116_relaxed__1_relaxed.cif,-0.0008802861,-3.9364627305413464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeFePt2_gen_2116_relaxed__1_relaxed.cif,-0.47383523,BeFePt2_gen_2116_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Ag3TeCl2_gen_1972_relaxed__1_relaxed.cif,1.0015978,-0.7418594518696098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3TeCl2_gen_1972_relaxed__1_relaxed.cif,-0.5875252,Ag3TeCl2_gen_1972_relaxed__1,5.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_Ba7Cd6P7_gen_9818_relaxed__1_relaxed.cif,0.998103,-0.5563956511961358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba7Cd6P7_gen_9818_relaxed__1_relaxed.cif,-0.7721046,Ba7Cd6P7_gen_9818_relaxed__1,3.2,2.039607805437114
CrystalLLM-no-sg,formula_Ba2Al3Si2_gen_7806_relaxed__1_relaxed.cif,0.001328297,-1.4266101688203623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Al3Si2_gen_7806_relaxed__1_relaxed.cif,-0.28739458,Ba2Al3Si2_gen_7806_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_BiPbAu2_gen_3530_relaxed__1_relaxed.cif,0.00010998547,-0.5680940104651542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BiPbAu2_gen_3530_relaxed__1_relaxed.cif,0.030000463,BiPbAu2_gen_3530_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_AlGaCu2Ni_gen_844_relaxed__1_relaxed.cif,0.0004710965,-0.0594076839964453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlGaCu2Ni_gen_844_relaxed__1_relaxed.cif,-0.26011908,AlGaCu2Ni_gen_844_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_BaHfO3_gen_10444_relaxed__1_relaxed.cif,0.99954677,-1.8880953695987245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaHfO3_gen_10444_relaxed__1_relaxed.cif,-3.7957125,BaHfO3_gen_10444_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ba4InHgPt_gen_1503_relaxed__1_relaxed.cif,0.0006984286,-0.4620915451674409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4InHgPt_gen_1503_relaxed__1_relaxed.cif,-0.61087406,Ba4InHgPt_gen_1503_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BeAlCoCu_gen_2067_relaxed__1_relaxed.cif,-0.0015306175,-8.695398343404186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeAlCoCu_gen_2067_relaxed__1_relaxed.cif,0.9638469,BeAlCoCu_gen_2067_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_BaCdInHg_gen_7211_relaxed__1_relaxed.cif,-0.0017957017,-1.1524599041133945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCdInHg_gen_7211_relaxed__1_relaxed.cif,-0.054216653,BaCdInHg_gen_7211_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ca2Be2CuRh5_gen_4175_relaxed__1_relaxed.cif,-0.0022686385,-2.687006514124124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2Be2CuRh5_gen_4175_relaxed__1_relaxed.cif,0.16198355,Ca2Be2CuRh5_gen_4175_relaxed__1,5.6,3.8000000000000003
CrystalLLM-no-sg,formula_B3ICl8_gen_1038_relaxed__1_relaxed.cif,0.99804795,-0.3560840826172618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_B3ICl8_gen_1038_relaxed__1_relaxed.cif,-0.9397098,B3ICl8_gen_1038_relaxed__1,1.4545454545454546,0.7820295697311479
CrystalLLM-no-sg,formula_Ba2Sr(SnO3)3_gen_995_relaxed__1_relaxed.cif,0.9997344,-3.631002578203832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Sr(SnO3)3_gen_995_relaxed__1_relaxed.cif,-2.5767486,Ba2Sr(SnO3)3_gen_995_relaxed__1,4.8,3.9191835884530852
CrystalLLM-no-sg,formula_BaCd2(AsS3)2_gen_8251_relaxed__1_relaxed.cif,0.9989749,-4.7547439973534535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCd2(AsS3)2_gen_8251_relaxed__1_relaxed.cif,-0.6253696,BaCd2(AsS3)2_gen_8251_relaxed__1,2.7142857142857144,2.7105237087157534
CrystalLLM-no-sg,formula_Ba8Au3I4N_gen_2516_relaxed__1_relaxed.cif,0.0005751774,-0.3468976289521449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba8Au3I4N_gen_2516_relaxed__1_relaxed.cif,-0.9124627,Ba8Au3I4N_gen_2516_relaxed__1,2.857142857142857,1.9948914348241344
CrystalLLM-no-sg,formula_Au2S_gen_7566_relaxed__1_relaxed.cif,0.98646474,-4.589376280818728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Au2S_gen_7566_relaxed__1_relaxed.cif,0.03666717,Au2S_gen_7566_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Al(HgI)4_gen_1926_relaxed__1_relaxed.cif,0.0001277253,-0.2804540002880281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al(HgI)4_gen_1926_relaxed__1_relaxed.cif,-0.32139233,Al(HgI)4_gen_1926_relaxed__1,2.1818181818181817,1.0285189544531599
CrystalLLM-no-sg,formula_Ba4PAuCl2_gen_65_relaxed__1_relaxed.cif,-0.00054302067,-2.5702182660651784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba4PAuCl2_gen_65_relaxed__1_relaxed.cif,-1.4039565,Ba4PAuCl2_gen_65_relaxed__1,3.0,1.3228756555322954
CrystalLLM-no-sg,formula_BaLi(Cd2In)2_gen_2193_relaxed__1_relaxed.cif,-0.0013875552,-1.116291069708958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLi(Cd2In)2_gen_2193_relaxed__1_relaxed.cif,-0.28121623,BaLi(Cd2In)2_gen_2193_relaxed__1,5.666666666666667,1.3743685418725535
CrystalLLM-no-sg,formula_Bi4Pd7_gen_7850_relaxed__1_relaxed.cif,-0.0016230606,-0.9333694059966932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi4Pd7_gen_7850_relaxed__1_relaxed.cif,-0.25644815,Bi4Pd7_gen_7850_relaxed__1,7.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Ba3RhAu_gen_3356_relaxed__1_relaxed.cif,-6.787479e-05,-1.0850859293165709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3RhAu_gen_3356_relaxed__1_relaxed.cif,-0.3864118,Ba3RhAu_gen_3356_relaxed__1,2.8,1.6
CrystalLLM-no-sg,formula_Ba(InPb)4_gen_8966_relaxed__1_relaxed.cif,0.0002456233,-0.0726099161937845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba(InPb)4_gen_8966_relaxed__1_relaxed.cif,-0.21990255,Ba(InPb)4_gen_8966_relaxed__1,6.0,3.80058475033046
CrystalLLM-no-sg,formula_BeRhC_gen_3589_relaxed__1_relaxed.cif,-0.0012690797,-6.611342690094289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeRhC_gen_3589_relaxed__1_relaxed.cif,1.4608812,BeRhC_gen_3589_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_BaTlGaS4_gen_5203_relaxed__1_relaxed.cif,1.001592,-0.1441874658713662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaTlGaS4_gen_5203_relaxed__1_relaxed.cif,-1.275468,BaTlGaS4_gen_5203_relaxed__1,3.142857142857143,2.099562636671296
CrystalLLM-no-sg,formula_AlSbO4_gen_225_relaxed__1_relaxed.cif,0.99980044,-0.109633960053957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AlSbO4_gen_225_relaxed__1_relaxed.cif,-2.5038548,AlSbO4_gen_225_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ca(AlPt)2_gen_7270_relaxed__1_relaxed.cif,0.00089240074,-1.1136590120122449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca(AlPt)2_gen_7270_relaxed__1_relaxed.cif,-1.0417714,Ca(AlPt)2_gen_7270_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_BaLiTl_gen_5192_relaxed__1_relaxed.cif,-0.00060581043,-0.0944679998523074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaLiTl_gen_5192_relaxed__1_relaxed.cif,-0.41326708,BaLiTl_gen_5192_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_AgS2_gen_6642_relaxed__1_relaxed.cif,0.99959207,-0.32056522979693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgS2_gen_6642_relaxed__1_relaxed.cif,-0.37751937,AgS2_gen_6642_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Bi2Au3I13_gen_11948_relaxed__1_relaxed.cif,0.045413196,-3.952977860732037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi2Au3I13_gen_11948_relaxed__1_relaxed.cif,-0.028391197,Bi2Au3I13_gen_11948_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_AgRhSeCl6_gen_5036_relaxed__1_relaxed.cif,1.0025477,-0.1414325894404743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgRhSeCl6_gen_5036_relaxed__1_relaxed.cif,-0.83692193,AgRhSeCl6_gen_5036_relaxed__1,2.4444444444444446,1.1653431646335017
CrystalLLM-no-sg,formula_AgPt_gen_9287_relaxed__1_relaxed.cif,-0.002111189,-8.400353382931123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgPt_gen_9287_relaxed__1_relaxed.cif,0.004303172,AgPt_gen_9287_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ba2Bi_gen_6891_relaxed__1_relaxed.cif,-0.000203304,-0.0465160968211162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Bi_gen_6891_relaxed__1_relaxed.cif,-0.84809065,Ba2Bi_gen_6891_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Au_gen_267_relaxed__1_relaxed.cif,0.0008100197,-0.4703327304850813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Au_gen_267_relaxed__1_relaxed.cif,0.45851246,Au_gen_267_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ca(SiPt)2_gen_1591_relaxed__1_relaxed.cif,-0.0002709478,-1.446157611381955e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca(SiPt)2_gen_1591_relaxed__1_relaxed.cif,-0.9550761,Ca(SiPt)2_gen_1591_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_BaPbIO2_gen_7774_relaxed__1_relaxed.cif,0.99682915,-5.008742733181286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaPbIO2_gen_7774_relaxed__1_relaxed.cif,-2.0475173,BaPbIO2_gen_7774_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_BaIn2BPd6_gen_7442_relaxed__1_relaxed.cif,-0.00045433268,-10.4627203926629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaIn2BPd6_gen_7442_relaxed__1_relaxed.cif,-0.269133,BaIn2BPd6_gen_7442_relaxed__1,8.0,2.1908902300206643
CrystalLLM-no-sg,formula_BeHgBr2_gen_2972_relaxed__1_relaxed.cif,0.99616086,-0.2584111398680306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeHgBr2_gen_2972_relaxed__1_relaxed.cif,-0.7063713,BeHgBr2_gen_2972_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_AsPRh_gen_6583_relaxed__1_relaxed.cif,0.9984981,4.9926200655923287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AsPRh_gen_6583_relaxed__1_relaxed.cif,-0.59347713,AsPRh_gen_6583_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_BaZnAu2_gen_4926_relaxed__1_relaxed.cif,0.00039626658,-0.9813053906723168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaZnAu2_gen_4926_relaxed__1_relaxed.cif,-0.59698844,BaZnAu2_gen_4926_relaxed__1,3.5,2.598076211353316
CrystalLLM-no-sg,formula_Ba3Zn2In3_gen_4340_relaxed__1_relaxed.cif,-0.0011067763,-0.9742988524192592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Zn2In3_gen_4340_relaxed__1_relaxed.cif,-0.3246687,Ba3Zn2In3_gen_4340_relaxed__1,5.0,1.8027756377319946
CrystalLLM-no-sg,formula_AgAsPb2_gen_8044_relaxed__1_relaxed.cif,-0.0021833926,-1.881192085054286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_AgAsPb2_gen_8044_relaxed__1_relaxed.cif,0.12178016,AgAsPb2_gen_8044_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Al2InGa3(BiS6)2_gen_11922_relaxed__1_relaxed.cif,1.0008329,-0.303838096255795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Al2InGa3(BiS6)2_gen_11922_relaxed__1_relaxed.cif,-0.8463386,Al2InGa3(BiS6)2_gen_11922_relaxed__1,2.45,0.8046738469715541
CrystalLLM-no-sg,formula_Ag3GeI6_gen_395_relaxed__1_relaxed.cif,0.9975395,-0.6196430887062514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ag3GeI6_gen_395_relaxed__1_relaxed.cif,-0.22702187,Ag3GeI6_gen_395_relaxed__1,4.117647058823529,2.111100993520748
CrystalLLM-no-sg,formula_Ba2Cu2H2NCl10_gen_5233_relaxed__1_relaxed.cif,1.0012667,-0.4447091556780141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Cu2H2NCl10_gen_5233_relaxed__1_relaxed.cif,-1.6323032,Ba2Cu2H2NCl10_gen_5233_relaxed__1,2.375,1.5761900266148114
CrystalLLM-no-sg,formula_BeAu3_gen_4190_relaxed__1_relaxed.cif,0.00034521893,-3.315251268160623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BeAu3_gen_4190_relaxed__1_relaxed.cif,-0.004636213,BeAu3_gen_4190_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_BaSrCdOsO5_gen_9087_relaxed__1_relaxed.cif,-0.0016623773,-2.453089177061169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaSrCdOsO5_gen_9087_relaxed__1_relaxed.cif,-1.3425034,BaSrCdOsO5_gen_9087_relaxed__1,2.111111111111111,2.282515398241571
CrystalLLM-no-sg,formula_BaNaTl_gen_7761_relaxed__1_relaxed.cif,-0.000586994,-2.4323243078821472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaNaTl_gen_7761_relaxed__1_relaxed.cif,-0.23058753,BaNaTl_gen_7761_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Ba3Sr3Li3Al_gen_1708_relaxed__1_relaxed.cif,-0.0011016242,-3.45837216323472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Sr3Li3Al_gen_1708_relaxed__1_relaxed.cif,-0.0035292357,Ba3Sr3Li3Al_gen_1708_relaxed__1,4.75,1.7853571071357126
CrystalLLM-no-sg,formula_Ba3Tl_gen_1652_relaxed__1_relaxed.cif,-0.0022617802,-0.7106903695259236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3Tl_gen_1652_relaxed__1_relaxed.cif,-0.22995007,Ba3Tl_gen_1652_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Bi2PbAu_gen_7012_relaxed__1_relaxed.cif,0.0006680265,-0.8184044925631723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Bi2PbAu_gen_7012_relaxed__1_relaxed.cif,-0.030832797,Bi2PbAu_gen_7012_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Ba3EuMnO5_gen_1420_relaxed__1_relaxed.cif,-0.000569772,-6.757883379224836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba3EuMnO5_gen_1420_relaxed__1_relaxed.cif,-2.2699213,Ba3EuMnO5_gen_1420_relaxed__1,3.3636363636363638,2.267266166061805
CrystalLLM-no-sg,formula_Ba2NaPt2_gen_9086_relaxed__1_relaxed.cif,0.0005601905,-1.721577490056577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2NaPt2_gen_9086_relaxed__1_relaxed.cif,-0.22874664,Ba2NaPt2_gen_9086_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_BaCd3Ge2_gen_11174_relaxed__1_relaxed.cif,-0.0007672906,-1.8666075272858853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaCd3Ge2_gen_11174_relaxed__1_relaxed.cif,-0.267063,BaCd3Ge2_gen_11174_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_Ba2CaAlSi2_gen_1069_relaxed__1_relaxed.cif,0.0013352633,-8.296311756444547e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2CaAlSi2_gen_1069_relaxed__1_relaxed.cif,-0.40164834,Ba2CaAlSi2_gen_1069_relaxed__1,4.333333333333333,2.4267032964268394
CrystalLLM-no-sg,formula_Ca2CCl_gen_9832_relaxed__1_relaxed.cif,0.00052846223,5.2383613783698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ca2CCl_gen_9832_relaxed__1_relaxed.cif,-0.8895719,Ca2CCl_gen_9832_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Ba2Li3Tl4In_gen_6050_relaxed__1_relaxed.cif,-0.0020944998,-0.2139758225130326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Li3Tl4In_gen_6050_relaxed__1_relaxed.cif,-0.33228078,Ba2Li3Tl4In_gen_6050_relaxed__1,4.25,2.680951323690902
CrystalLLM-no-sg,formula_Ba2Li15Hg2_gen_3162_relaxed__1_relaxed.cif,-0.0040026456,-1.0908996861114613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2Li15Hg2_gen_3162_relaxed__1_relaxed.cif,-0.31058216,Ba2Li15Hg2_gen_3162_relaxed__1,7.7272727272727275,1.8630819574471995
CrystalLLM-no-sg,formula_Ba2PrInSe5_gen_11467_relaxed__1_relaxed.cif,1.0011423,-0.0291821517361721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Ba2PrInSe5_gen_11467_relaxed__1_relaxed.cif,-1.8549228,Ba2PrInSe5_gen_11467_relaxed__1,3.3333333333333335,2.5385910352879693
CrystalLLM-no-sg,formula_BaGdNb2O7_gen_9663_relaxed__1_relaxed.cif,0.9495039,-5.705629512870293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BaGdNb2O7_gen_9663_relaxed__1_relaxed.cif,-3.3067267,BaGdNb2O7_gen_9663_relaxed__1,3.8181818181818183,3.2978831176758283
CrystalLLM-no-sg,formula_BRu3_gen_5318_relaxed__1_relaxed.cif,-0.0022260994,-2.857231606786785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_BRu3_gen_5318_relaxed__1_relaxed.cif,0.5026617,BRu3_gen_5318_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Be3Fe_gen_2502_relaxed__1_relaxed.cif,-0.0016266182,2.255570868217112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part0/formula_Be3Fe_gen_2502_relaxed__1_relaxed.cif,-0.21569462,Be3Fe_gen_2502_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Dy2RhAu_gen_11169_relaxed__1_relaxed.cif,-0.0006345883,-9.442347417063793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2RhAu_gen_11169_relaxed__1_relaxed.cif,-0.69091356,Dy2RhAu_gen_11169_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_CsHfBeTe3_gen_767_relaxed__1_relaxed.cif,0.999648,-0.1002932522671569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHfBeTe3_gen_767_relaxed__1_relaxed.cif,-1.128089,CsHfBeTe3_gen_767_relaxed__1,3.1666666666666665,3.131382371342656
CrystalLLM-no-sg,formula_Dy2GaAg_gen_8972_relaxed__1_relaxed.cif,-0.00086696073,-8.663540985568775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2GaAg_gen_8972_relaxed__1_relaxed.cif,-0.47872895,Dy2GaAg_gen_8972_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsAl(SeO4)2_gen_10702_relaxed__1_relaxed.cif,1.0020014,-3.856000584475861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAl(SeO4)2_gen_10702_relaxed__1_relaxed.cif,-1.8120579,CsAl(SeO4)2_gen_10702_relaxed__1,2.8333333333333335,3.210226714043037
CrystalLLM-no-sg,formula_CsCeGaSe3_gen_1649_relaxed__1_relaxed.cif,0.99965024,-0.6829953721063929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCeGaSe3_gen_1649_relaxed__1_relaxed.cif,-1.5300674,CsCeGaSe3_gen_1649_relaxed__1,3.0,1.5275252316519468
CrystalLLM-no-sg,formula_Dy2Tm5Cd_gen_397_relaxed__1_relaxed.cif,-0.00080822036,-2.0472280953228963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Tm5Cd_gen_397_relaxed__1_relaxed.cif,0.48510835,Dy2Tm5Cd_gen_397_relaxed__1,3.5,1.5811388300841898
CrystalLLM-no-sg,formula_Er2AlPd_gen_3952_relaxed__1_relaxed.cif,0.00020512938,-1.6179527212457203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2AlPd_gen_3952_relaxed__1_relaxed.cif,-0.6918578,Er2AlPd_gen_3952_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_CsGa2HgI6_gen_7156_relaxed__1_relaxed.cif,0.9978986,-1.6139441381061423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsGa2HgI6_gen_7156_relaxed__1_relaxed.cif,-0.2439194,CsGa2HgI6_gen_7156_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Er2Cd5Hg2_gen_6845_relaxed__1_relaxed.cif,-0.00091201067,-1.458501314617486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Cd5Hg2_gen_6845_relaxed__1_relaxed.cif,-0.29224843,Er2Cd5Hg2_gen_6845_relaxed__1,4.25,3.191786333700926
CrystalLLM-no-sg,formula_Cs8Cd2Au5_gen_213_relaxed__1_relaxed.cif,-0.0018053129,-0.3167294087846475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8Cd2Au5_gen_213_relaxed__1_relaxed.cif,-0.2997464,Cs8Cd2Au5_gen_213_relaxed__1,4.8,1.2489995996796797
CrystalLLM-no-sg,formula_Dy2Ho3NbN6_gen_5677_relaxed__1_relaxed.cif,-0.00026169792,-2.364329229440328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Ho3NbN6_gen_5677_relaxed__1_relaxed.cif,-1.0237918,Dy2Ho3NbN6_gen_5677_relaxed__1,3.4285714285714284,2.871393034605968
CrystalLLM-no-sg,formula_CuOsO5_gen_350_relaxed__1_relaxed.cif,0.0030178651,-0.8078971528068227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuOsO5_gen_350_relaxed__1_relaxed.cif,-0.6058053,CuOsO5_gen_350_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Dy2Ni4Ge3As_gen_5550_relaxed__1_relaxed.cif,-0.0005122572,-0.1059274702248185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Ni4Ge3As_gen_5550_relaxed__1_relaxed.cif,-0.71336913,Dy2Ni4Ge3As_gen_5550_relaxed__1,5.0,2.04939015319192
CrystalLLM-no-sg,formula_Dy3I2_gen_7920_relaxed__1_relaxed.cif,-0.00027345493,-1.807155259869808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3I2_gen_7920_relaxed__1_relaxed.cif,0.19016466,Dy3I2_gen_7920_relaxed__1,7.142857142857143,2.799416848895061
CrystalLLM-no-sg,formula_CsBaVICl6_gen_2329_relaxed__1_relaxed.cif,0.99471664,-1.408556177680293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBaVICl6_gen_2329_relaxed__1_relaxed.cif,-2.1568878,CsBaVICl6_gen_2329_relaxed__1,2.25,1.713913650100261
CrystalLLM-no-sg,formula_CsMn2Hg(AsO4)2_gen_6127_relaxed__1_relaxed.cif,1.0005093,-0.2480486351484399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsMn2Hg(AsO4)2_gen_6127_relaxed__1_relaxed.cif,-1.5853716,CsMn2Hg(AsO4)2_gen_6127_relaxed__1,1.9333333333333333,1.0624918300339483
CrystalLLM-no-sg,formula_CsZnI3_gen_9843_relaxed__1_relaxed.cif,0.996819,-2.9049125973185403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsZnI3_gen_9843_relaxed__1_relaxed.cif,-1.1622986,CsZnI3_gen_9843_relaxed__1,2.2,1.4696938456699067
CrystalLLM-no-sg,formula_Cs5H3_gen_8308_relaxed__1_relaxed.cif,-0.00114277,-0.3612982071164412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5H3_gen_8308_relaxed__1_relaxed.cif,-0.05275415,Cs5H3_gen_8308_relaxed__1,4.666666666666667,2.748737083745107
CrystalLLM-no-sg,formula_DyAsS3_gen_3678_relaxed__1_relaxed.cif,0.99772537,-3.960041297242061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAsS3_gen_3678_relaxed__1_relaxed.cif,-1.4344366,DyAsS3_gen_3678_relaxed__1,3.6,1.6248076809271919
CrystalLLM-no-sg,formula_Cs3KMn2Br9_gen_106_relaxed__1_relaxed.cif,-0.0005295798,-6.951967260405178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3KMn2Br9_gen_106_relaxed__1_relaxed.cif,-1.7216392,Cs3KMn2Br9_gen_106_relaxed__1,3.857142857142857,4.307089551908953
CrystalLLM-no-sg,formula_CuSn(PbSe2)2_gen_9965_relaxed__1_relaxed.cif,0.99923265,-0.0808744194443462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuSn(PbSe2)2_gen_9965_relaxed__1_relaxed.cif,-0.37843412,CuSn(PbSe2)2_gen_9965_relaxed__1,2.875,2.2603926650031405
CrystalLLM-no-sg,formula_DyNiSb2_gen_3595_relaxed__1_relaxed.cif,-0.0022334717,-9.657380836549389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyNiSb2_gen_3595_relaxed__1_relaxed.cif,-0.81693614,DyNiSb2_gen_3595_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_CsNa2TlBr5_gen_2400_relaxed__1_relaxed.cif,1.001037,-2.036564927087257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa2TlBr5_gen_2400_relaxed__1_relaxed.cif,-1.2105992,CsNa2TlBr5_gen_2400_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_CsSrI3_gen_11403_relaxed__1_relaxed.cif,1.001912,-1.231031832430142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsSrI3_gen_11403_relaxed__1_relaxed.cif,-1.8783764,CsSrI3_gen_11403_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_DyOF_gen_6770_relaxed__1_relaxed.cif,0.99869967,-1.7444825045905317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyOF_gen_6770_relaxed__1_relaxed.cif,-4.191,DyOF_gen_6770_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_DyErGaGe_gen_8405_relaxed__1_relaxed.cif,-0.0011120066,-1.2932550767945026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyErGaGe_gen_8405_relaxed__1_relaxed.cif,-0.8094131,DyErGaGe_gen_8405_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Cs9HgAu_gen_11485_relaxed__1_relaxed.cif,-0.0018288419,-0.4664621101311344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs9HgAu_gen_11485_relaxed__1_relaxed.cif,-0.25036007,Cs9HgAu_gen_11485_relaxed__1,5.538461538461538,1.9460170216420798
CrystalLLM-no-sg,formula_CuBiPbS3_gen_11702_relaxed__1_relaxed.cif,0.0010321774,-3.172919552603223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuBiPbS3_gen_11702_relaxed__1_relaxed.cif,-0.6086012,CuBiPbS3_gen_11702_relaxed__1,4.333333333333333,1.7950549357115013
CrystalLLM-no-sg,formula_Cs4(SnAu)3_gen_4309_relaxed__1_relaxed.cif,0.0010232553,-2.0781902375951704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4(SnAu)3_gen_4309_relaxed__1_relaxed.cif,-0.2711191,Cs4(SnAu)3_gen_4309_relaxed__1,3.7777777777777777,3.3259176771323924
CrystalLLM-no-sg,formula_Cu2GeSe4_gen_1795_relaxed__1_relaxed.cif,-0.001073163,-0.050133091556645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2GeSe4_gen_1795_relaxed__1_relaxed.cif,-0.09611697,Cu2GeSe4_gen_1795_relaxed__1,3.4285714285714284,0.49487165930539345
CrystalLLM-no-sg,formula_Er3ZrZn8_gen_10232_relaxed__1_relaxed.cif,-0.001272276,-2.084862816752407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3ZrZn8_gen_10232_relaxed__1_relaxed.cif,-0.30664003,Er3ZrZn8_gen_10232_relaxed__1,8.4,2.90516780926679
CrystalLLM-no-sg,formula_CsNbPbWO8_gen_6098_relaxed__1_relaxed.cif,0.0010528862,-7.196587884633368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNbPbWO8_gen_6098_relaxed__1_relaxed.cif,-1.3931111,CsNbPbWO8_gen_6098_relaxed__1,2.8181818181818183,1.5850541612875177
CrystalLLM-no-sg,formula_Cs5K2Rb11Na2_gen_6920_relaxed__1_relaxed.cif,1.0013684,-6.154741820878539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5K2Rb11Na2_gen_6920_relaxed__1_relaxed.cif,-1.3091034,Cs5K2Rb11Na2_gen_6920_relaxed__1,5.052631578947368,5.539082996599102
CrystalLLM-no-sg,formula_CsDySb_gen_4540_relaxed__1_relaxed.cif,-0.0021600686,-6.244200609007231e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsDySb_gen_4540_relaxed__1_relaxed.cif,-0.9016614,CsDySb_gen_4540_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Cs7Tl2Au3_gen_1215_relaxed__1_relaxed.cif,-0.0009080842,-0.2306142666125009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs7Tl2Au3_gen_1215_relaxed__1_relaxed.cif,-0.24299203,Cs7Tl2Au3_gen_1215_relaxed__1,3.272727272727273,1.5427784316797402
CrystalLLM-no-sg,formula_Dy2Fe3Si4Os_gen_7874_relaxed__1_relaxed.cif,-0.0001280643,-0.1178492931568175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Fe3Si4Os_gen_7874_relaxed__1_relaxed.cif,-0.69576085,Dy2Fe3Si4Os_gen_7874_relaxed__1,6.222222222222222,4.802262841105403
CrystalLLM-no-sg,formula_Dy3Ho2ErSe6_gen_2435_relaxed__1_relaxed.cif,0.9987978,-8.594665764382492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Ho2ErSe6_gen_2435_relaxed__1_relaxed.cif,-2.0958188,Dy3Ho2ErSe6_gen_2435_relaxed__1,5.090909090909091,1.083306844346635
CrystalLLM-no-sg,formula_Cs2Na5Li_gen_5135_relaxed__1_relaxed.cif,-0.00029157102,-1.2701121670182168e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na5Li_gen_5135_relaxed__1_relaxed.cif,0.015790552,Cs2Na5Li_gen_5135_relaxed__1,5.0,5.196152422706632
CrystalLLM-no-sg,formula_CsRbDyV3F12_gen_5013_relaxed__1_relaxed.cif,1.0006528,-9.183773158022731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbDyV3F12_gen_5013_relaxed__1_relaxed.cif,-2.8683271,CsRbDyV3F12_gen_5013_relaxed__1,3.5555555555555554,2.0875882475617704
CrystalLLM-no-sg,formula_CsBiS2_gen_6987_relaxed__1_relaxed.cif,0.0006917156,-5.955721428773181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBiS2_gen_6987_relaxed__1_relaxed.cif,-0.6375755,CsBiS2_gen_6987_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CuBPd3_gen_11191_relaxed__1_relaxed.cif,-0.000334505,-6.012252005779885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuBPd3_gen_11191_relaxed__1_relaxed.cif,-0.14471525,CuBPd3_gen_11191_relaxed__1,2.75,0.82915619758885
CrystalLLM-no-sg,formula_Cs2TlInSe4_gen_6305_relaxed__1_relaxed.cif,-0.00094942003,-3.885688961252376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TlInSe4_gen_6305_relaxed__1_relaxed.cif,-0.5376282,Cs2TlInSe4_gen_6305_relaxed__1,6.5,2.7838821814150108
CrystalLLM-no-sg,formula_Er3Tl3Ag2_gen_5434_relaxed__1_relaxed.cif,0.00048742443,-6.862350036170053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Tl3Ag2_gen_5434_relaxed__1_relaxed.cif,-0.3317154,Er3Tl3Ag2_gen_5434_relaxed__1,6.75,3.6996621467371855
CrystalLLM-no-sg,formula_DyAlPt_gen_7857_relaxed__1_relaxed.cif,-0.0006116517,-2.7853072369958773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAlPt_gen_7857_relaxed__1_relaxed.cif,-1.1564822,DyAlPt_gen_7857_relaxed__1,5.0,0.816496580927726
CrystalLLM-no-sg,formula_CsZnBr3_gen_6743_relaxed__1_relaxed.cif,0.9962609,-1.7807657751666632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsZnBr3_gen_6743_relaxed__1_relaxed.cif,-1.2395378,CsZnBr3_gen_6743_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Cs4Na3AgBr10_gen_6112_relaxed__1_relaxed.cif,0.9972507,-1.1038881813260644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4Na3AgBr10_gen_6112_relaxed__1_relaxed.cif,-1.7806383,Cs4Na3AgBr10_gen_6112_relaxed__1,3.1,1.5459624833740306
CrystalLLM-no-sg,formula_CuNi4Au3N2_gen_1629_relaxed__1_relaxed.cif,0.0005821213,-0.8231414580890225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuNi4Au3N2_gen_1629_relaxed__1_relaxed.cif,0.040622935,CuNi4Au3N2_gen_1629_relaxed__1,4.6,2.90516780926679
CrystalLLM-no-sg,formula_CsBi2F7_gen_2937_relaxed__1_relaxed.cif,0.99970126,-0.8824739864518956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBi2F7_gen_2937_relaxed__1_relaxed.cif,-2.8058858,CsBi2F7_gen_2937_relaxed__1,2.3,1.676305461424021
CrystalLLM-no-sg,formula_Cs5K3Hg2_gen_2495_relaxed__1_relaxed.cif,-0.0028152727,-0.0244609959558371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5K3Hg2_gen_2495_relaxed__1_relaxed.cif,-0.32307518,Cs5K3Hg2_gen_2495_relaxed__1,2.75,1.6393596310755
CrystalLLM-no-sg,formula_CuHRh3_gen_2748_relaxed__1_relaxed.cif,-0.00021078065,3.9287388748795255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuHRh3_gen_2748_relaxed__1_relaxed.cif,-0.02107282,CuHRh3_gen_2748_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_DyAl2Ag_gen_10638_relaxed__1_relaxed.cif,0.00047147647,-1.4804361325656572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAl2Ag_gen_10638_relaxed__1_relaxed.cif,-0.39620793,DyAl2Ag_gen_10638_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsIn3Sn_gen_8513_relaxed__1_relaxed.cif,0.0011779144,-0.0792058235309672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsIn3Sn_gen_8513_relaxed__1_relaxed.cif,0.6929076,CsIn3Sn_gen_8513_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Dy2MgPbC_gen_11980_relaxed__1_relaxed.cif,-0.0009459704,-5.130876849356648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2MgPbC_gen_11980_relaxed__1_relaxed.cif,-0.3934859,Dy2MgPbC_gen_11980_relaxed__1,4.0,4.147288270665544
CrystalLLM-no-sg,formula_CsZr(TlI4)2_gen_7938_relaxed__1_relaxed.cif,0.9993051,-0.1689667723229811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsZr(TlI4)2_gen_7938_relaxed__1_relaxed.cif,-1.1813037,CsZr(TlI4)2_gen_7938_relaxed__1,2.8333333333333335,2.2669117514559076
CrystalLLM-no-sg,formula_Er2Sc3Cd_gen_822_relaxed__1_relaxed.cif,-0.0013784319,-3.251695150214181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Sc3Cd_gen_822_relaxed__1_relaxed.cif,-0.08424174,Er2Sc3Cd_gen_822_relaxed__1,6.0,3.415650255319866
CrystalLLM-no-sg,formula_CsKAu2_gen_3364_relaxed__1_relaxed.cif,-0.00075189024,-5.1543272001314384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKAu2_gen_3364_relaxed__1_relaxed.cif,-0.30729687,CsKAu2_gen_3364_relaxed__1,7.0,2.1213203435596424
CrystalLLM-no-sg,formula_Er2TmGaN_gen_2656_relaxed__1_relaxed.cif,-0.0015404746,-3.242193102810146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2TmGaN_gen_2656_relaxed__1_relaxed.cif,-1.0080523,Er2TmGaN_gen_2656_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_Dy3TlAg2_gen_10351_relaxed__1_relaxed.cif,-0.0001193583,-1.390763364969542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3TlAg2_gen_10351_relaxed__1_relaxed.cif,-0.01182276,Dy3TlAg2_gen_10351_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-no-sg,formula_Cu4As2Pd5_gen_5362_relaxed__1_relaxed.cif,0.0003098473,-4.6307794280673225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu4As2Pd5_gen_5362_relaxed__1_relaxed.cif,0.15261063,Cu4As2Pd5_gen_5362_relaxed__1,5.777777777777778,1.7497795275581802
CrystalLLM-no-sg,formula_Cs2Na3Hg7_gen_9192_relaxed__1_relaxed.cif,0.0003939867,-0.632530798760335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na3Hg7_gen_9192_relaxed__1_relaxed.cif,-0.20380272,Cs2Na3Hg7_gen_9192_relaxed__1,4.454545454545454,2.934547707557995
CrystalLLM-no-sg,formula_Er2GeRu_gen_4054_relaxed__1_relaxed.cif,-0.0016398057,-3.231665951998446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2GeRu_gen_4054_relaxed__1_relaxed.cif,-0.40219194,Er2GeRu_gen_4054_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_Cs8K2ZnTe5_gen_9662_relaxed__1_relaxed.cif,0.998533,-0.8622236151054031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8K2ZnTe5_gen_9662_relaxed__1_relaxed.cif,-1.119897,Cs8K2ZnTe5_gen_9662_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Er12Tl2PSe5_gen_6903_relaxed__1_relaxed.cif,1.0005255,-0.0232628100007829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er12Tl2PSe5_gen_6903_relaxed__1_relaxed.cif,-1.630369,Er12Tl2PSe5_gen_6903_relaxed__1,4.125,0.9921567416492215
CrystalLLM-no-sg,formula_Dy2ZnBi5_gen_9868_relaxed__1_relaxed.cif,-0.0014776662,-0.1007022803798581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2ZnBi5_gen_9868_relaxed__1_relaxed.cif,-0.46596578,Dy2ZnBi5_gen_9868_relaxed__1,6.857142857142857,1.4568627181693672
CrystalLLM-no-sg,formula_Cs2Tl(RhSe)2_gen_7662_relaxed__1_relaxed.cif,0.002322495,-1.8331561807330512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Tl(RhSe)2_gen_7662_relaxed__1_relaxed.cif,-0.47874856,Cs2Tl(RhSe)2_gen_7662_relaxed__1,2.5714285714285716,3.849198167230709
CrystalLLM-no-sg,formula_Dy3Ni2Sn5_gen_2355_relaxed__1_relaxed.cif,4.4252723e-05,-2.42557833902662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Ni2Sn5_gen_2355_relaxed__1_relaxed.cif,-0.34452713,Dy3Ni2Sn5_gen_2355_relaxed__1,4.4,2.8
CrystalLLM-no-sg,formula_CsNa2CrS4_gen_9261_relaxed__1_relaxed.cif,0.9982797,-0.188393237091627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa2CrS4_gen_9261_relaxed__1_relaxed.cif,-1.141357,CsNa2CrS4_gen_9261_relaxed__1,2.875,1.4523687548277813
CrystalLLM-no-sg,formula_CsRb2Ag2I7_gen_8725_relaxed__1_relaxed.cif,0.9983598,-0.3282521338716424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb2Ag2I7_gen_8725_relaxed__1_relaxed.cif,-1.0476694,CsRb2Ag2I7_gen_8725_relaxed__1,3.6363636363636362,1.9666643320712667
CrystalLLM-no-sg,formula_CsInAg2_gen_11711_relaxed__1_relaxed.cif,-0.0013385043,-0.6417723622515193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsInAg2_gen_11711_relaxed__1_relaxed.cif,-0.033338025,CsInAg2_gen_11711_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_Er2GaGe_gen_5014_relaxed__1_relaxed.cif,-0.00059080124,-1.344934758344522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2GaGe_gen_5014_relaxed__1_relaxed.cif,-0.726969,Er2GaGe_gen_5014_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs2Na2Au_gen_1313_relaxed__1_relaxed.cif,-0.00021953136,-0.8203955535375758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na2Au_gen_1313_relaxed__1_relaxed.cif,-0.19092369,Cs2Na2Au_gen_1313_relaxed__1,2.0,0.8944271909999159
CrystalLLM-no-sg,formula_Cs3Mn2PbF9_gen_1840_relaxed__1_relaxed.cif,1.0011235,-3.1171601202626182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Mn2PbF9_gen_1840_relaxed__1_relaxed.cif,-2.953107,Cs3Mn2PbF9_gen_1840_relaxed__1,3.6,2.9393876913398143
CrystalLLM-no-sg,formula_Dy2Y4Ho2Tm_gen_453_relaxed__1_relaxed.cif,-0.0013983361,-0.781724016157957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Y4Ho2Tm_gen_453_relaxed__1_relaxed.cif,0.006752357,Dy2Y4Ho2Tm_gen_453_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cu2BPbSe4_gen_11434_relaxed__1_relaxed.cif,0.99987197,-0.4953522852428353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2BPbSe4_gen_11434_relaxed__1_relaxed.cif,-0.06793074,Cu2BPbSe4_gen_11434_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_DyHo3Zn2_gen_9052_relaxed__1_relaxed.cif,-0.0011271015,-5.4211487394171257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHo3Zn2_gen_9052_relaxed__1_relaxed.cif,-0.22488436,DyHo3Zn2_gen_9052_relaxed__1,7.333333333333333,2.748737083745107
CrystalLLM-no-sg,formula_DyCuGe_gen_3720_relaxed__1_relaxed.cif,-0.0005248338,-2.242025636802719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCuGe_gen_3720_relaxed__1_relaxed.cif,-0.65425926,DyCuGe_gen_3720_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_CsRb8AgAu2_gen_7381_relaxed__1_relaxed.cif,0.9902501,-0.425009423081722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb8AgAu2_gen_7381_relaxed__1_relaxed.cif,-0.20498857,CsRb8AgAu2_gen_7381_relaxed__1,3.3333333333333335,4.346134936801766
CrystalLLM-no-sg,formula_CsV(AuS3)2_gen_11766_relaxed__1_relaxed.cif,1.0009301,-0.1564421900681327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsV(AuS3)2_gen_11766_relaxed__1_relaxed.cif,-0.92593014,CsV(AuS3)2_gen_11766_relaxed__1,2.875,1.4523687548277813
CrystalLLM-no-sg,formula_Dy2AlPd2_gen_5577_relaxed__1_relaxed.cif,-0.00047196075,-2.5589758222081582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2AlPd2_gen_5577_relaxed__1_relaxed.cif,-0.7732289,Dy2AlPd2_gen_5577_relaxed__1,6.4,1.9595917942265424
CrystalLLM-no-sg,formula_Dy7In(GaIr)6_gen_3500_relaxed__1_relaxed.cif,-0.0001388304,-0.996552448978329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy7In(GaIr)6_gen_3500_relaxed__1_relaxed.cif,-0.65855235,Dy7In(GaIr)6_gen_3500_relaxed__1,3.8823529411764706,1.5294117647058825
CrystalLLM-no-sg,formula_Dy2ZnAg_gen_1100_relaxed__1_relaxed.cif,-0.00013719872,-2.3945971310466896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2ZnAg_gen_1100_relaxed__1_relaxed.cif,-0.33474708,Dy2ZnAg_gen_1100_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cs2Sr3MnI10_gen_866_relaxed__1_relaxed.cif,-7.952377e-05,-0.1916340552206244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Sr3MnI10_gen_866_relaxed__1_relaxed.cif,-1.5143533,Cs2Sr3MnI10_gen_866_relaxed__1,2.8,1.2220201853215573
CrystalLLM-no-sg,formula_Cs4SrBr6_gen_6847_relaxed__1_relaxed.cif,0.9976815,-0.5241172490858974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4SrBr6_gen_6847_relaxed__1_relaxed.cif,-1.7208171,Cs4SrBr6_gen_6847_relaxed__1,3.0,0.7071067811865476
CrystalLLM-no-sg,formula_Dy(HoTl)3_gen_4435_relaxed__1_relaxed.cif,2.1297485e-05,-1.929344607776048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(HoTl)3_gen_4435_relaxed__1_relaxed.cif,0.21634653,Dy(HoTl)3_gen_4435_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_CsAs2I7_gen_9907_relaxed__1_relaxed.cif,0.9993856,-0.1481095031965655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAs2I7_gen_9907_relaxed__1_relaxed.cif,-0.6470689,CsAs2I7_gen_9907_relaxed__1,1.8,0.8717797887081348
CrystalLLM-no-sg,formula_Cs7KRb2O2_gen_5997_relaxed__1_relaxed.cif,-0.0010474101,-23.23400812865501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs7KRb2O2_gen_5997_relaxed__1_relaxed.cif,0.13184133,Cs7KRb2O2_gen_5997_relaxed__1,2.588235294117647,1.9115384481496378
CrystalLLM-no-sg,formula_Cu2Ni3Sb_gen_10280_relaxed__1_relaxed.cif,0.0004088506,-1.4951189001806504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2Ni3Sb_gen_10280_relaxed__1_relaxed.cif,0.24678418,Cu2Ni3Sb_gen_10280_relaxed__1,4.4,1.4966629547095764
CrystalLLM-no-sg,formula_DyYRuPt_gen_9563_relaxed__1_relaxed.cif,-0.00071365014,-2.6893139314727392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyYRuPt_gen_9563_relaxed__1_relaxed.cif,0.1281909,DyYRuPt_gen_9563_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Er3Ge5Ir2_gen_5563_relaxed__1_relaxed.cif,0.00031528994,-0.7962368387509862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Ge5Ir2_gen_5563_relaxed__1_relaxed.cif,-0.73981524,Er3Ge5Ir2_gen_5563_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_DyY4Ho6Er_gen_8540_relaxed__1_relaxed.cif,-0.0007470697,-1.318585584781376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY4Ho6Er_gen_8540_relaxed__1_relaxed.cif,0.5360174,DyY4Ho6Er_gen_8540_relaxed__1,4.181818181818182,2.3671302847802793
CrystalLLM-no-sg,formula_DyAlFe2_gen_11431_relaxed__1_relaxed.cif,-0.00092262775,-4.543206811219162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAlFe2_gen_11431_relaxed__1_relaxed.cif,0.35897776,DyAlFe2_gen_11431_relaxed__1,5.5,3.5
CrystalLLM-no-sg,formula_CsRbSrI5_gen_3638_relaxed__1_relaxed.cif,0.99982405,-1.600895660826167e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbSrI5_gen_3638_relaxed__1_relaxed.cif,-1.6972479,CsRbSrI5_gen_3638_relaxed__1,2.75,1.8540496217739157
CrystalLLM-no-sg,formula_CsKVBr6_gen_7595_relaxed__1_relaxed.cif,-0.008007377,-0.1937891211596549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKVBr6_gen_7595_relaxed__1_relaxed.cif,-1.609539,CsKVBr6_gen_7595_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Er2Br7_gen_1791_relaxed__1_relaxed.cif,-0.0019791499,-1.2347194935355492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Br7_gen_1791_relaxed__1_relaxed.cif,-2.1182914,Er2Br7_gen_1791_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_Er2Mg5In4_gen_2702_relaxed__1_relaxed.cif,-0.0008686632,-1.7115743191861386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Mg5In4_gen_2702_relaxed__1_relaxed.cif,-0.19323856,Er2Mg5In4_gen_2702_relaxed__1,7.538461538461538,4.430929484281436
CrystalLLM-no-sg,formula_Cs4MnCdInCoS8_gen_6397_relaxed__1_relaxed.cif,0.9988711,-0.5962622059363853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4MnCdInCoS8_gen_6397_relaxed__1_relaxed.cif,-1.4988643,Cs4MnCdInCoS8_gen_6397_relaxed__1,2.176470588235294,1.2941176470588236
CrystalLLM-no-sg,formula_Cs2SrCdBr6_gen_6681_relaxed__1_relaxed.cif,0.9974979,-2.628062983101365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2SrCdBr6_gen_6681_relaxed__1_relaxed.cif,-1.1834457,Cs2SrCdBr6_gen_6681_relaxed__1,5.2,1.469693845669907
CrystalLLM-no-sg,formula_Dy4GaRu5_gen_9974_relaxed__1_relaxed.cif,-0.0009369962,-4.852734280053016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4GaRu5_gen_9974_relaxed__1_relaxed.cif,-0.3910432,Dy4GaRu5_gen_9974_relaxed__1,2.2,1.2489995996796797
CrystalLLM-no-sg,formula_CsKHg_gen_10827_relaxed__1_relaxed.cif,-0.0038007759,-0.6817639161273634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKHg_gen_10827_relaxed__1_relaxed.cif,-0.20421876,CsKHg_gen_10827_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_CsICl4_gen_3046_relaxed__1_relaxed.cif,1.0006154,-1.332023899192659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsICl4_gen_3046_relaxed__1_relaxed.cif,-1.291867,CsICl4_gen_3046_relaxed__1,3.0,3.2145502536643185
CrystalLLM-no-sg,formula_Er3Ga2SiRu3_gen_4493_relaxed__1_relaxed.cif,-0.00037886947,-8.86389632523776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Ga2SiRu3_gen_4493_relaxed__1_relaxed.cif,-0.70445025,Er3Ga2SiRu3_gen_4493_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_CsLiPb2_gen_1773_relaxed__1_relaxed.cif,-0.0016726702,-0.7190321143703938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsLiPb2_gen_1773_relaxed__1_relaxed.cif,-0.19498664,CsLiPb2_gen_1773_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_CsBi(AsSe)2_gen_10968_relaxed__1_relaxed.cif,0.012545712,-3.4374718002825104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBi(AsSe)2_gen_10968_relaxed__1_relaxed.cif,-0.3551798,CsBi(AsSe)2_gen_10968_relaxed__1,2.6666666666666665,3.299831645537222
CrystalLLM-no-sg,formula_CsKH3_gen_11340_relaxed__1_relaxed.cif,0.9970106,-45.73969444587401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKH3_gen_11340_relaxed__1_relaxed.cif,-0.07858617,CsKH3_gen_11340_relaxed__1,3.6,2.727636339397171
CrystalLLM-no-sg,formula_Cs2S7_gen_8941_relaxed__1_relaxed.cif,1.0007218,-0.0365256862662518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2S7_gen_8941_relaxed__1_relaxed.cif,-0.74853265,Cs2S7_gen_8941_relaxed__1,2.888888888888889,2.23330569358242
CrystalLLM-no-sg,formula_CsHg2F6_gen_1003_relaxed__1_relaxed.cif,0.9999373,-1.067840378240917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHg2F6_gen_1003_relaxed__1_relaxed.cif,-1.9830465,CsHg2F6_gen_1003_relaxed__1,2.2222222222222223,1.3966450099973926
CrystalLLM-no-sg,formula_Cs3Tm2SbTe9_gen_7716_relaxed__1_relaxed.cif,0.9985001,-1.178264457591668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Tm2SbTe9_gen_7716_relaxed__1_relaxed.cif,-1.1759365,Cs3Tm2SbTe9_gen_7716_relaxed__1,5.2,2.9933259094191533
CrystalLLM-no-sg,formula_Er2MgGa2_gen_8354_relaxed__1_relaxed.cif,-0.0010919943,-3.386635871388042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2MgGa2_gen_8354_relaxed__1_relaxed.cif,-0.5324159,Er2MgGa2_gen_8354_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Cu3HPt_gen_2346_relaxed__1_relaxed.cif,-0.0011336282,-15.547434590045135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu3HPt_gen_2346_relaxed__1_relaxed.cif,0.9630703,Cu3HPt_gen_2346_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_CuRh2Au_gen_10617_relaxed__1_relaxed.cif,0.0011254512,-2.5615530595425806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuRh2Au_gen_10617_relaxed__1_relaxed.cif,0.36905703,CuRh2Au_gen_10617_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_DyLuZnCd_gen_3754_relaxed__1_relaxed.cif,-0.001299277,-2.5594073389936685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyLuZnCd_gen_3754_relaxed__1_relaxed.cif,0.7092054,DyLuZnCd_gen_3754_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs3(GaSe2)2_gen_2191_relaxed__1_relaxed.cif,0.99772954,-0.700503967214992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3(GaSe2)2_gen_2191_relaxed__1_relaxed.cif,-1.237082,Cs3(GaSe2)2_gen_2191_relaxed__1,2.4444444444444446,1.3425606637327303
CrystalLLM-no-sg,formula_CsTiCuTe3_gen_6579_relaxed__1_relaxed.cif,1.0035895,-1.0109244848178438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTiCuTe3_gen_6579_relaxed__1_relaxed.cif,-0.82443285,CsTiCuTe3_gen_6579_relaxed__1,2.2857142857142856,1.0301575072754254
CrystalLLM-no-sg,formula_CsRbPb_gen_3623_relaxed__1_relaxed.cif,0.7634208,-0.0010927693823787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbPb_gen_3623_relaxed__1_relaxed.cif,-0.19132344,CsRbPb_gen_3623_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsYCl4_gen_917_relaxed__1_relaxed.cif,1.0009167,-0.1743851594024233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsYCl4_gen_917_relaxed__1_relaxed.cif,-2.6656694,CsYCl4_gen_917_relaxed__1,2.5,1.8027756377319946
CrystalLLM-no-sg,formula_DyErTlIn_gen_5861_relaxed__1_relaxed.cif,-0.00028506666,-1.4788497988862976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyErTlIn_gen_5861_relaxed__1_relaxed.cif,0.6222534,DyErTlIn_gen_5861_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Cs2Tl3InSn4_gen_5447_relaxed__1_relaxed.cif,0.0009323172,-0.1592159727378641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Tl3InSn4_gen_5447_relaxed__1_relaxed.cif,-0.19805884,Cs2Tl3InSn4_gen_5447_relaxed__1,7.2,5.418486873657627
CrystalLLM-no-sg,formula_Er3(TmTe2)4_gen_11078_relaxed__1_relaxed.cif,-0.0007102005,-0.1599038675301547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3(TmTe2)4_gen_11078_relaxed__1_relaxed.cif,-1.1120037,Er3(TmTe2)4_gen_11078_relaxed__1,6.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_Er3Ga7Pd2_gen_10229_relaxed__1_relaxed.cif,-0.00038125366,-0.0097841711418687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Ga7Pd2_gen_10229_relaxed__1_relaxed.cif,-0.65518105,Er3Ga7Pd2_gen_10229_relaxed__1,5.363636363636363,2.459590774267033
CrystalLLM-no-sg,formula_CsRb2SrBr5_gen_4212_relaxed__1_relaxed.cif,0.9981005,-1.524199007074751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb2SrBr5_gen_4212_relaxed__1_relaxed.cif,-1.6115067,CsRb2SrBr5_gen_4212_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Cs4Ce3ScSe8_gen_6682_relaxed__1_relaxed.cif,0.99910724,1.1862417906152826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4Ce3ScSe8_gen_6682_relaxed__1_relaxed.cif,-1.8339574,Cs4Ce3ScSe8_gen_6682_relaxed__1,4.235294117647059,2.314390067400706
CrystalLLM-no-sg,formula_CsCdBr4_gen_5003_relaxed__1_relaxed.cif,0.9970794,-0.1422089183530555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCdBr4_gen_5003_relaxed__1_relaxed.cif,-1.537378,CsCdBr4_gen_5003_relaxed__1,1.8,0.9797958971132713
CrystalLLM-no-sg,formula_Cs3SiH5_gen_5944_relaxed__1_relaxed.cif,0.00035861507,-17.914970387331408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3SiH5_gen_5944_relaxed__1_relaxed.cif,0.39445117,Cs3SiH5_gen_5944_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_DyCuPRu_gen_4116_relaxed__1_relaxed.cif,-0.0015769005,-0.8384786347812349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCuPRu_gen_4116_relaxed__1_relaxed.cif,-0.70338154,DyCuPRu_gen_4116_relaxed__1,3.75,3.2691742076555053
CrystalLLM-no-sg,formula_DyGa2CoIr_gen_6374_relaxed__1_relaxed.cif,-0.000653442,-2.326983192754624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyGa2CoIr_gen_6374_relaxed__1_relaxed.cif,-0.51830727,DyGa2CoIr_gen_6374_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsYFeCl6_gen_10622_relaxed__1_relaxed.cif,-0.0004683584,-1.155092977721792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsYFeCl6_gen_10622_relaxed__1_relaxed.cif,-2.0950353,CsYFeCl6_gen_10622_relaxed__1,3.7777777777777777,2.739739556875101
CrystalLLM-no-sg,formula_Dy3MgCo2_gen_9708_relaxed__1_relaxed.cif,-0.001229763,-1.3942394495325894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3MgCo2_gen_9708_relaxed__1_relaxed.cif,-0.17348449,Dy3MgCo2_gen_9708_relaxed__1,6.0,3.2145502536643185
CrystalLLM-no-sg,formula_Cs7Ag2BrO2_gen_8821_relaxed__1_relaxed.cif,-0.00060625,-2.580954394703363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs7Ag2BrO2_gen_8821_relaxed__1_relaxed.cif,-1.105659,Cs7Ag2BrO2_gen_8821_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-no-sg,formula_CsLiTmO3_gen_5229_relaxed__1_relaxed.cif,0.99783564,-4.523211871347232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsLiTmO3_gen_5229_relaxed__1_relaxed.cif,-2.1808634,CsLiTmO3_gen_5229_relaxed__1,3.3333333333333335,2.748737083745107
CrystalLLM-no-sg,formula_CsCdBr3_gen_10350_relaxed__1_relaxed.cif,0.99774504,-7.746252288085314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCdBr3_gen_10350_relaxed__1_relaxed.cif,-1.4564695,CsCdBr3_gen_10350_relaxed__1,3.6,2.4166091947189146
CrystalLLM-no-sg,formula_Dy2ZnIrC_gen_10796_relaxed__1_relaxed.cif,-0.0006755218,-5.662856268251326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2ZnIrC_gen_10796_relaxed__1_relaxed.cif,-0.42435202,Dy2ZnIrC_gen_10796_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_Cs3Tl4F8_gen_2788_relaxed__1_relaxed.cif,0.0005583428,-2.820883345987781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Tl4F8_gen_2788_relaxed__1_relaxed.cif,-2.3354933,Cs3Tl4F8_gen_2788_relaxed__1,4.571428571428571,1.3997084244475304
CrystalLLM-no-sg,formula_Dy3Mg12Pb_gen_2947_relaxed__1_relaxed.cif,-0.0012573376,-0.4639112513132361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Mg12Pb_gen_2947_relaxed__1_relaxed.cif,-0.23063177,Dy3Mg12Pb_gen_2947_relaxed__1,8.625,2.7810744326608736
CrystalLLM-no-sg,formula_CsSm2TmSnSO2_gen_6158_relaxed__1_relaxed.cif,4.7463924e-05,-10.553315439058872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsSm2TmSnSO2_gen_6158_relaxed__1_relaxed.cif,-1.5002787,CsSm2TmSnSO2_gen_6158_relaxed__1,5.111111111111111,2.5579698740491863
CrystalLLM-no-sg,formula_Cs3CeI8_gen_8856_relaxed__1_relaxed.cif,0.0010901988,-0.9576324574557038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3CeI8_gen_8856_relaxed__1_relaxed.cif,-1.7865125,Cs3CeI8_gen_8856_relaxed__1,4.166666666666667,0.9860132971832692
CrystalLLM-no-sg,formula_DyHfSc2N4_gen_9041_relaxed__1_relaxed.cif,0.00049360096,-9.470101572123864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHfSc2N4_gen_9041_relaxed__1_relaxed.cif,-1.6702777,DyHfSc2N4_gen_9041_relaxed__1,4.0,2.29128784747792
CrystalLLM-no-sg,formula_Cu4Pt5_gen_9771_relaxed__1_relaxed.cif,-0.001695659,-2.2025802398938183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu4Pt5_gen_9771_relaxed__1_relaxed.cif,-0.12567407,Cu4Pt5_gen_9771_relaxed__1,10.0,2.449489742783178
CrystalLLM-no-sg,formula_DyLuZnPd_gen_8235_relaxed__1_relaxed.cif,-0.0005248599,-2.910875063937282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyLuZnPd_gen_8235_relaxed__1_relaxed.cif,0.27897727,DyLuZnPd_gen_8235_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_DyHo2SnS6_gen_6466_relaxed__1_relaxed.cif,1.0016485,-1.1111024515592216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHo2SnS6_gen_6466_relaxed__1_relaxed.cif,-1.8667806,DyHo2SnS6_gen_6466_relaxed__1,3.3333333333333335,0.7453559924999298
CrystalLLM-no-sg,formula_DyAu3_gen_1807_relaxed__1_relaxed.cif,-0.00040023774,-1.268421238259671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAu3_gen_1807_relaxed__1_relaxed.cif,-0.69992495,DyAu3_gen_1807_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs3MnIn2Br9_gen_11598_relaxed__1_relaxed.cif,0.0007819496,-2.0081270960362723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3MnIn2Br9_gen_11598_relaxed__1_relaxed.cif,-1.3693799,Cs3MnIn2Br9_gen_11598_relaxed__1,4.4,4.223742416388575
CrystalLLM-no-sg,formula_Dy2Er11Sc5_gen_11635_relaxed__1_relaxed.cif,-0.0012978539,-0.3072214517892769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Er11Sc5_gen_11635_relaxed__1_relaxed.cif,0.029308006,Dy2Er11Sc5_gen_11635_relaxed__1,6.875,0.7806247497997998
CrystalLLM-no-sg,formula_Cs8Cl7_gen_6189_relaxed__1_relaxed.cif,1.0012788,-0.0141102187462432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8Cl7_gen_6189_relaxed__1_relaxed.cif,-2.2347198,Cs8Cl7_gen_6189_relaxed__1,4.0,0.9074852129730301
CrystalLLM-no-sg,formula_DyTm2ZnRh4_gen_155_relaxed__1_relaxed.cif,-0.00080427155,-0.5434176440703286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTm2ZnRh4_gen_155_relaxed__1_relaxed.cif,-0.81474876,DyTm2ZnRh4_gen_155_relaxed__1,4.444444444444445,1.257078722109418
CrystalLLM-no-sg,formula_DyY2ErS6_gen_9932_relaxed__1_relaxed.cif,0.99888384,-7.93048104771601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY2ErS6_gen_9932_relaxed__1_relaxed.cif,-2.3932643,DyY2ErS6_gen_9932_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_Cs3CdCuPdF9_gen_11294_relaxed__1_relaxed.cif,0.0013511181,-9.31129949956662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3CdCuPdF9_gen_11294_relaxed__1_relaxed.cif,-0.32920069,Cs3CdCuPdF9_gen_11294_relaxed__1,6.153846153846154,1.4595127662315595
CrystalLLM-no-sg,formula_DyEr2ScSe4_gen_1800_relaxed__1_relaxed.cif,-0.0010893792,-7.946839638510779e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyEr2ScSe4_gen_1800_relaxed__1_relaxed.cif,-1.6957513,DyEr2ScSe4_gen_1800_relaxed__1,4.0,1.0540925533894598
CrystalLLM-no-sg,formula_Er4AgHgAu2_gen_4592_relaxed__1_relaxed.cif,-8.9496374e-05,-1.618598009340958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er4AgHgAu2_gen_4592_relaxed__1_relaxed.cif,-0.4913942,Er4AgHgAu2_gen_4592_relaxed__1,6.2,3.682390527904394
CrystalLLM-no-sg,formula_CsTlTeMoO7_gen_1607_relaxed__1_relaxed.cif,-0.0010504276,-13.829462637630677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlTeMoO7_gen_1607_relaxed__1_relaxed.cif,-0.50426376,CsTlTeMoO7_gen_1607_relaxed__1,3.6,2.5768197453450252
CrystalLLM-no-sg,formula_CsRbPb4_gen_4499_relaxed__1_relaxed.cif,0.9944054,-9.276279915371821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbPb4_gen_4499_relaxed__1_relaxed.cif,-0.19172055,CsRbPb4_gen_4499_relaxed__1,5.833333333333333,2.852873794770615
CrystalLLM-no-sg,formula_CsCeAuBr6_gen_2459_relaxed__1_relaxed.cif,0.04317214,-2.8239166563707285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCeAuBr6_gen_2459_relaxed__1_relaxed.cif,0.34836772,CsCeAuBr6_gen_2459_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Cs5Rb4Hg2Br9_gen_3894_relaxed__1_relaxed.cif,0.9958092,-2.949388373030404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5Rb4Hg2Br9_gen_3894_relaxed__1_relaxed.cif,-1.4808153,Cs5Rb4Hg2Br9_gen_3894_relaxed__1,3.5294117647058822,2.5694505491578297
CrystalLLM-no-sg,formula_CsPr(FeCl4)2_gen_8307_relaxed__1_relaxed.cif,1.0000092,-0.4371053411791509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPr(FeCl4)2_gen_8307_relaxed__1_relaxed.cif,-1.8522477,CsPr(FeCl4)2_gen_8307_relaxed__1,2.6666666666666665,1.7950549357115013
CrystalLLM-no-sg,formula_Cs3Na3(InP2)2_gen_2787_relaxed__1_relaxed.cif,2.1431595e-05,-3.54805052592482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Na3(InP2)2_gen_2787_relaxed__1_relaxed.cif,-0.33140448,Cs3Na3(InP2)2_gen_2787_relaxed__1,3.6363636363636362,1.7200807207658637
CrystalLLM-no-sg,formula_Cs3Ba2RhO6_gen_996_relaxed__1_relaxed.cif,0.001032684,-2.7200187654994723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Ba2RhO6_gen_996_relaxed__1_relaxed.cif,-1.1724429,Cs3Ba2RhO6_gen_996_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_DyCoIr_gen_6304_relaxed__1_relaxed.cif,-0.0012078509,-3.303241456287557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCoIr_gen_6304_relaxed__1_relaxed.cif,0.42002514,DyCoIr_gen_6304_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_CsRe2Hg3O8_gen_10626_relaxed__1_relaxed.cif,0.9980341,-2.357286168785857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRe2Hg3O8_gen_10626_relaxed__1_relaxed.cif,-1.5086037,CsRe2Hg3O8_gen_10626_relaxed__1,3.764705882352941,2.7553031596777338
CrystalLLM-no-sg,formula_CsBi3Pt_gen_5659_relaxed__1_relaxed.cif,-5.327165e-05,-0.1312577617718701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBi3Pt_gen_5659_relaxed__1_relaxed.cif,-0.26258004,CsBi3Pt_gen_5659_relaxed__1,2.1666666666666665,1.0671873729054746
CrystalLLM-no-sg,formula_Cs3CaBr6_gen_3007_relaxed__1_relaxed.cif,0.9991888,-3.1480792415120247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3CaBr6_gen_3007_relaxed__1_relaxed.cif,-1.6955835,Cs3CaBr6_gen_3007_relaxed__1,2.8,2.6
CrystalLLM-no-sg,formula_CsK2GeI8_gen_11828_relaxed__1_relaxed.cif,0.99988306,-2.9145484374629085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK2GeI8_gen_11828_relaxed__1_relaxed.cif,-0.918416,CsK2GeI8_gen_11828_relaxed__1,4.333333333333333,3.448026810929534
CrystalLLM-no-sg,formula_Dy2Mg(TlSe2)3_gen_7775_relaxed__1_relaxed.cif,0.99985886,-0.4166878349091667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Mg(TlSe2)3_gen_7775_relaxed__1_relaxed.cif,-1.3627728,Dy2Mg(TlSe2)3_gen_7775_relaxed__1,3.6,1.4966629547095764
CrystalLLM-no-sg,formula_Cs6AgOF2_gen_9689_relaxed__1_relaxed.cif,-0.0011707768,-0.5621468612059629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs6AgOF2_gen_9689_relaxed__1_relaxed.cif,-1.6664189,Cs6AgOF2_gen_9689_relaxed__1,1.7777777777777777,1.133115447465063
CrystalLLM-no-sg,formula_Cs2TlPdAu6_gen_4227_relaxed__1_relaxed.cif,0.00013528019,-0.7401181200157938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TlPdAu6_gen_4227_relaxed__1_relaxed.cif,-0.1751275,Cs2TlPdAu6_gen_4227_relaxed__1,6.8,1.5362291495737217
CrystalLLM-no-sg,formula_Dy2MgPd_gen_6431_relaxed__1_relaxed.cif,-0.00064604357,-0.9980212786566842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2MgPd_gen_6431_relaxed__1_relaxed.cif,-0.50646853,Dy2MgPd_gen_6431_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Dy3AlAu2_gen_11764_relaxed__1_relaxed.cif,-0.000971403,-8.283990501922932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3AlAu2_gen_11764_relaxed__1_relaxed.cif,-0.80398536,Dy3AlAu2_gen_11764_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Cs3Rb3VBr8_gen_2678_relaxed__1_relaxed.cif,0.9963753,-1.8858394591659888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Rb3VBr8_gen_2678_relaxed__1_relaxed.cif,-1.1490643,Cs3Rb3VBr8_gen_2678_relaxed__1,2.2,1.7204650534085253
CrystalLLM-no-sg,formula_Cs3K2HoI9_gen_8126_relaxed__1_relaxed.cif,0.99787045,-1.6883409806123266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3K2HoI9_gen_8126_relaxed__1_relaxed.cif,-1.6525257,Cs3K2HoI9_gen_8126_relaxed__1,3.2,2.785677655436824
CrystalLLM-no-sg,formula_Cu3Ir_gen_1056_relaxed__1_relaxed.cif,-0.00011171773,-6.991281811448975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu3Ir_gen_1056_relaxed__1_relaxed.cif,0.017512739,Cu3Ir_gen_1056_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs9K2InAu8_gen_6052_relaxed__1_relaxed.cif,-0.00196632,-1.3101378737801477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs9K2InAu8_gen_6052_relaxed__1_relaxed.cif,-0.3918444,Cs9K2InAu8_gen_6052_relaxed__1,2.6666666666666665,1.299572579307862
CrystalLLM-no-sg,formula_DyTl3_gen_9338_relaxed__1_relaxed.cif,0.00016568974,-2.692099902322632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTl3_gen_9338_relaxed__1_relaxed.cif,-0.21735118,DyTl3_gen_9338_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Er2MgAl3Zn4_gen_2358_relaxed__1_relaxed.cif,-0.00037231296,-4.934893510636733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2MgAl3Zn4_gen_2358_relaxed__1_relaxed.cif,-0.2675298,Er2MgAl3Zn4_gen_2358_relaxed__1,5.636363636363637,0.9791208740244551
CrystalLLM-no-sg,formula_CsVAsBr6_gen_1476_relaxed__1_relaxed.cif,0.998888,-1.0762853561408617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsVAsBr6_gen_1476_relaxed__1_relaxed.cif,-1.2699671,CsVAsBr6_gen_1476_relaxed__1,2.6666666666666665,1.5634719199411433
CrystalLLM-no-sg,formula_Cs3Rb3Hg2F12_gen_9723_relaxed__1_relaxed.cif,0.99910355,-0.1511737807733567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Rb3Hg2F12_gen_9723_relaxed__1_relaxed.cif,-2.3616393,Cs3Rb3Hg2F12_gen_9723_relaxed__1,2.6,1.8547236990991407
CrystalLLM-no-sg,formula_CuI_gen_10415_relaxed__1_relaxed.cif,1.0016491,-0.1362338603331258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuI_gen_10415_relaxed__1_relaxed.cif,-0.15437657,CuI_gen_10415_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_Cs2NdGaCl6_gen_1300_relaxed__1_relaxed.cif,1.0004131,-1.2547797277407955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2NdGaCl6_gen_1300_relaxed__1_relaxed.cif,-2.265028,Cs2NdGaCl6_gen_1300_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_Cu6SbAs2_gen_2619_relaxed__1_relaxed.cif,9.563938e-05,-0.4419910279885098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu6SbAs2_gen_2619_relaxed__1_relaxed.cif,0.013763428,Cu6SbAs2_gen_2619_relaxed__1,11.5,0.7071067811865476
CrystalLLM-no-sg,formula_CuPd3_gen_10299_relaxed__1_relaxed.cif,3.233552e-06,3.044440993528822e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPd3_gen_10299_relaxed__1_relaxed.cif,-0.08280835,CuPd3_gen_10299_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_DyHo4S7_gen_6248_relaxed__1_relaxed.cif,0.99998105,-0.1027953580609736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHo4S7_gen_6248_relaxed__1_relaxed.cif,-2.443385,DyHo4S7_gen_6248_relaxed__1,5.0,1.0801234497346435
CrystalLLM-no-sg,formula_CuSiF6_gen_2603_relaxed__1_relaxed.cif,0.99601173,-5.198448833308165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuSiF6_gen_2603_relaxed__1_relaxed.cif,-3.1011946,CuSiF6_gen_2603_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_CuSn2Au3_gen_7408_relaxed__1_relaxed.cif,0.00066231564,-0.4141431556267218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuSn2Au3_gen_7408_relaxed__1_relaxed.cif,-0.049830094,CuSn2Au3_gen_7408_relaxed__1,7.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Dy2Be3Ge3Au2_gen_6298_relaxed__1_relaxed.cif,-0.001054652,-3.382774837352168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Be3Ge3Au2_gen_6298_relaxed__1_relaxed.cif,-0.049659193,Dy2Be3Ge3Au2_gen_6298_relaxed__1,4.666666666666667,3.0912061651652345
CrystalLLM-no-sg,formula_CsIn(AsAu)2_gen_10567_relaxed__1_relaxed.cif,-0.0010185093,-0.8547428697223861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsIn(AsAu)2_gen_10567_relaxed__1_relaxed.cif,-0.18979347,CsIn(AsAu)2_gen_10567_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_CsKNiCl6_gen_9371_relaxed__1_relaxed.cif,1.0028213,-1.2365373079513013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKNiCl6_gen_9371_relaxed__1_relaxed.cif,-1.0531185,CsKNiCl6_gen_9371_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Dy3Y2Er7_gen_6195_relaxed__1_relaxed.cif,-0.0006189272,-2.3266624854487463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Y2Er7_gen_6195_relaxed__1_relaxed.cif,1.6768163,Dy3Y2Er7_gen_6195_relaxed__1,4.571428571428571,2.5555062599997598
CrystalLLM-no-sg,formula_Cu2(RhO3)3_gen_2083_relaxed__1_relaxed.cif,0.0007387176,-0.0409216732809173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2(RhO3)3_gen_2083_relaxed__1_relaxed.cif,-0.57239234,Cu2(RhO3)3_gen_2083_relaxed__1,2.1666666666666665,1.724013405464767
CrystalLLM-no-sg,formula_Cs3Pr3MnS8_gen_4665_relaxed__1_relaxed.cif,0.0027808063,-5.13845708246841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Pr3MnS8_gen_4665_relaxed__1_relaxed.cif,-0.69030404,Cs3Pr3MnS8_gen_4665_relaxed__1,6.6,2.9393876913398143
CrystalLLM-no-sg,formula_Dy4Al3Cd2Rh_gen_4539_relaxed__1_relaxed.cif,-0.00036407635,-1.9702284813914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4Al3Cd2Rh_gen_4539_relaxed__1_relaxed.cif,-0.44235346,Dy4Al3Cd2Rh_gen_4539_relaxed__1,3.7,2.4515301344262523
CrystalLLM-no-sg,formula_CsTlSn_gen_461_relaxed__1_relaxed.cif,0.0013128892,-1.4718192037304276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlSn_gen_461_relaxed__1_relaxed.cif,0.27736184,CsTlSn_gen_461_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_DyNiGeSe3_gen_4991_relaxed__1_relaxed.cif,0.0020136796,-1.978126281273833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyNiGeSe3_gen_4991_relaxed__1_relaxed.cif,-0.92821944,DyNiGeSe3_gen_4991_relaxed__1,3.1666666666666665,1.2133516482134197
CrystalLLM-no-sg,formula_CsNa3HAu_gen_5511_relaxed__1_relaxed.cif,0.9995792,-0.7637154930249098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa3HAu_gen_5511_relaxed__1_relaxed.cif,-0.16772133,CsNa3HAu_gen_5511_relaxed__1,2.8333333333333335,1.4624940645653537
CrystalLLM-no-sg,formula_Dy2ZnAg4Ge3_gen_8445_relaxed__1_relaxed.cif,-0.00039230287,-1.0996795003224686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2ZnAg4Ge3_gen_8445_relaxed__1_relaxed.cif,-0.23974961,Dy2ZnAg4Ge3_gen_8445_relaxed__1,6.8,2.9257477676655586
CrystalLLM-no-sg,formula_Cs3Bi3Sb2_gen_3431_relaxed__1_relaxed.cif,-0.018107764,-3.0942484543330893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Bi3Sb2_gen_3431_relaxed__1_relaxed.cif,-0.3401577,Cs3Bi3Sb2_gen_3431_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_CsRbNaHg_gen_4066_relaxed__1_relaxed.cif,-0.0012171306,-0.9172132608696246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbNaHg_gen_4066_relaxed__1_relaxed.cif,-0.10705724,CsRbNaHg_gen_4066_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Dy6Sn2Hg_gen_1101_relaxed__1_relaxed.cif,-0.0010830238,3.1191483838576074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6Sn2Hg_gen_1101_relaxed__1_relaxed.cif,-0.5524808,Dy6Sn2Hg_gen_1101_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_CsGaOsO6_gen_5820_relaxed__1_relaxed.cif,0.9982389,-0.7181794865877272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsGaOsO6_gen_5820_relaxed__1_relaxed.cif,-1.8605957,CsGaOsO6_gen_5820_relaxed__1,1.875,0.9270248108869579
CrystalLLM-no-sg,formula_CuTe_gen_10983_relaxed__1_relaxed.cif,-0.0009730235,-2.2221847898578164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuTe_gen_10983_relaxed__1_relaxed.cif,0.09787941,CuTe_gen_10983_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_CsTl5Cd4_gen_5300_relaxed__1_relaxed.cif,-0.0030347407,-0.9492016642940884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl5Cd4_gen_5300_relaxed__1_relaxed.cif,0.09032616,CsTl5Cd4_gen_5300_relaxed__1,3.75,2.537222891273055
CrystalLLM-no-sg,formula_CuPdCl4_gen_9964_relaxed__1_relaxed.cif,0.9998082,-0.0049941408636424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPdCl4_gen_9964_relaxed__1_relaxed.cif,-0.87905586,CuPdCl4_gen_9964_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_Cu2SnPt_gen_11225_relaxed__1_relaxed.cif,0.00047067553,-8.026793896732425e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2SnPt_gen_11225_relaxed__1_relaxed.cif,-0.228414,Cu2SnPt_gen_11225_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsAg2GeAu_gen_7458_relaxed__1_relaxed.cif,4.178658e-05,-2.963636444012687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAg2GeAu_gen_7458_relaxed__1_relaxed.cif,0.054595068,CsAg2GeAu_gen_7458_relaxed__1,4.0,4.049691346263317
CrystalLLM-no-sg,formula_Cs2Ti4O9_gen_8832_relaxed__1_relaxed.cif,1.0007588,-4.101262589993348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Ti4O9_gen_8832_relaxed__1_relaxed.cif,-2.912775,Cs2Ti4O9_gen_8832_relaxed__1,2.0,1.8973665961010275
CrystalLLM-no-sg,formula_Er2TmRu3_gen_1930_relaxed__1_relaxed.cif,-0.00033881515,-3.2339495333520225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2TmRu3_gen_1930_relaxed__1_relaxed.cif,0.37776372,Er2TmRu3_gen_1930_relaxed__1,4.666666666666667,0.7453559924999298
CrystalLLM-no-sg,formula_Dy2BiBr2_gen_59_relaxed__1_relaxed.cif,-0.000897035,-1.6642531277691586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2BiBr2_gen_59_relaxed__1_relaxed.cif,-1.201865,Dy2BiBr2_gen_59_relaxed__1,3.6,1.2000000000000002
CrystalLLM-no-sg,formula_Cs3In(SnTe2)2_gen_2470_relaxed__1_relaxed.cif,-0.00021253899,-0.7151798610793957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3In(SnTe2)2_gen_2470_relaxed__1_relaxed.cif,-0.5522703,Cs3In(SnTe2)2_gen_2470_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_DyHoCu4_gen_7029_relaxed__1_relaxed.cif,0.0018551499,-2.868372608848361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHoCu4_gen_7029_relaxed__1_relaxed.cif,-0.23062104,DyHoCu4_gen_7029_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Dy8Ge2PS5_gen_2938_relaxed__1_relaxed.cif,-0.0011267178,-1.0678612379088763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy8Ge2PS5_gen_2938_relaxed__1_relaxed.cif,-2.20835,Dy8Ge2PS5_gen_2938_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_DyHg(BiO2)2_gen_1306_relaxed__1_relaxed.cif,-0.00013162568,-0.7718282404006158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHg(BiO2)2_gen_1306_relaxed__1_relaxed.cif,-2.1202037,DyHg(BiO2)2_gen_1306_relaxed__1,5.5,2.7838821814150108
CrystalLLM-no-sg,formula_CsTl6Sn_gen_4526_relaxed__1_relaxed.cif,0.0017418116,-0.9491138634272868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl6Sn_gen_4526_relaxed__1_relaxed.cif,-0.05525069,CsTl6Sn_gen_4526_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-no-sg,formula_Cs2Sr2Ag3F11_gen_11882_relaxed__1_relaxed.cif,0.99814487,-2.5019502977908727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Sr2Ag3F11_gen_11882_relaxed__1_relaxed.cif,-2.8208132,Cs2Sr2Ag3F11_gen_11882_relaxed__1,2.7058823529411766,1.902466073976027
CrystalLLM-no-sg,formula_Cs3Ag2AuBr8_gen_11292_relaxed__1_relaxed.cif,0.9990846,-5.0844145995586127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Ag2AuBr8_gen_11292_relaxed__1_relaxed.cif,-1.2531781,Cs3Ag2AuBr8_gen_11292_relaxed__1,2.2857142857142856,2.1189138534559038
CrystalLLM-no-sg,formula_Dy13In2_gen_6563_relaxed__1_relaxed.cif,-0.0004952289,-0.5184098658048518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy13In2_gen_6563_relaxed__1_relaxed.cif,-0.21805784,Dy13In2_gen_6563_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs3La(PrS3)2_gen_7002_relaxed__1_relaxed.cif,1.0001079,-0.003890347474651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3La(PrS3)2_gen_7002_relaxed__1_relaxed.cif,-1.8317254,Cs3La(PrS3)2_gen_7002_relaxed__1,2.857142857142857,1.6842608746502281
CrystalLLM-no-sg,formula_Dy3InTe8_gen_4957_relaxed__1_relaxed.cif,1.0010884,-0.0430047535331351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3InTe8_gen_4957_relaxed__1_relaxed.cif,-1.0094254,Dy3InTe8_gen_4957_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_Dy3Al_gen_9464_relaxed__1_relaxed.cif,-0.00089773536,3.566370683744784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Al_gen_9464_relaxed__1_relaxed.cif,-0.16041481,Dy3Al_gen_9464_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsAgBr2_gen_9359_relaxed__1_relaxed.cif,0.99797976,-0.7176258798778122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAgBr2_gen_9359_relaxed__1_relaxed.cif,-1.1754692,CsAgBr2_gen_9359_relaxed__1,4.75,2.8613807855648994
CrystalLLM-no-sg,formula_Cs3Hg3I2_gen_11050_relaxed__1_relaxed.cif,0.005668476,-0.0932422026045535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Hg3I2_gen_11050_relaxed__1_relaxed.cif,-0.47970465,Cs3Hg3I2_gen_11050_relaxed__1,3.75,2.277608394786075
CrystalLLM-no-sg,formula_CuOs2O9_gen_1350_relaxed__1_relaxed.cif,-0.0016226918,-15.589549987385864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuOs2O9_gen_1350_relaxed__1_relaxed.cif,-0.8905227,CuOs2O9_gen_1350_relaxed__1,2.5714285714285716,1.6350747346085137
CrystalLLM-no-sg,formula_Cs4HgBi2I11_gen_282_relaxed__1_relaxed.cif,0.9978126,2.7649386613202933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4HgBi2I11_gen_282_relaxed__1_relaxed.cif,-1.0914786,Cs4HgBi2I11_gen_282_relaxed__1,2.875,1.7633419974582356
CrystalLLM-no-sg,formula_Cs2SmTlBr6_gen_416_relaxed__1_relaxed.cif,0.0013417453,-0.7921360263244834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2SmTlBr6_gen_416_relaxed__1_relaxed.cif,-1.6664113,Cs2SmTlBr6_gen_416_relaxed__1,3.0,1.6583123951777
CrystalLLM-no-sg,formula_Er(Mn3Si)3_gen_909_relaxed__1_relaxed.cif,-0.0012026764,-3.735165627014664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er(Mn3Si)3_gen_909_relaxed__1_relaxed.cif,0.35581163,Er(Mn3Si)3_gen_909_relaxed__1,4.615384615384615,2.5279502654084585
CrystalLLM-no-sg,formula_Cs9K4O_gen_6022_relaxed__1_relaxed.cif,0.47910836,-20.55113571039224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs9K4O_gen_6022_relaxed__1_relaxed.cif,0.085853815,Cs9K4O_gen_6022_relaxed__1,4.2,2.85657137141714
CrystalLLM-no-sg,formula_DyEr2Pb_gen_3987_relaxed__1_relaxed.cif,-0.0006207675,-2.244077231241969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyEr2Pb_gen_3987_relaxed__1_relaxed.cif,0.242504,DyEr2Pb_gen_3987_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Dy2Zn5Ga3_gen_8127_relaxed__1_relaxed.cif,-0.002078291,-1.7651583138726654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Zn5Ga3_gen_8127_relaxed__1_relaxed.cif,-0.11891125,Dy2Zn5Ga3_gen_8127_relaxed__1,3.272727272727273,0.8624393618641035
CrystalLLM-no-sg,formula_CsTl2InSn_gen_11_relaxed__1_relaxed.cif,0.002656795,-0.6735100075409529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl2InSn_gen_11_relaxed__1_relaxed.cif,-0.12379724,CsTl2InSn_gen_11_relaxed__1,6.2,2.4
CrystalLLM-no-sg,formula_CsNa2_gen_5033_relaxed__1_relaxed.cif,0.0026182197,-0.1753344932080647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa2_gen_5033_relaxed__1_relaxed.cif,0.02648507,CsNa2_gen_5033_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Dy2Y5Ir4_gen_5448_relaxed__1_relaxed.cif,-0.0004421249,-1.5652636945314529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Y5Ir4_gen_5448_relaxed__1_relaxed.cif,-0.6444235,Dy2Y5Ir4_gen_5448_relaxed__1,4.0,1.651445647689541
CrystalLLM-no-sg,formula_CsIF4_gen_6318_relaxed__1_relaxed.cif,1.0000594,-0.0415989430322273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsIF4_gen_6318_relaxed__1_relaxed.cif,-2.287094,CsIF4_gen_6318_relaxed__1,2.6666666666666665,2.6246692913372707
CrystalLLM-no-sg,formula_CsTiCrI6_gen_10996_relaxed__1_relaxed.cif,-0.0012659505,-0.0184676993148111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTiCrI6_gen_10996_relaxed__1_relaxed.cif,-0.9606509,CsTiCrI6_gen_10996_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Cs5Au3_gen_10841_relaxed__1_relaxed.cif,-0.002001755,-8.825669623983264e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5Au3_gen_10841_relaxed__1_relaxed.cif,-0.29170847,Cs5Au3_gen_10841_relaxed__1,5.75,2.165063509461097
CrystalLLM-no-sg,formula_Cs3In3(BiI6)2_gen_10801_relaxed__1_relaxed.cif,0.9982035,-0.0722628741114412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3In3(BiI6)2_gen_10801_relaxed__1_relaxed.cif,-1.0230073,Cs3In3(BiI6)2_gen_10801_relaxed__1,2.4444444444444446,1.11665284679121
CrystalLLM-no-sg,formula_CuH2(PdSe)2_gen_10401_relaxed__1_relaxed.cif,-0.00067923963,-46.78209218997972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuH2(PdSe)2_gen_10401_relaxed__1_relaxed.cif,0.008871719,CuH2(PdSe)2_gen_10401_relaxed__1,3.1666666666666665,2.3392781412697
CrystalLLM-no-sg,formula_Er2OsPd_gen_11458_relaxed__1_relaxed.cif,-3.2827258e-05,-2.9251500066323456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2OsPd_gen_11458_relaxed__1_relaxed.cif,-0.608644,Er2OsPd_gen_11458_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsK4Rb3Br8_gen_5973_relaxed__1_relaxed.cif,0.99776363,-0.8950457503587074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK4Rb3Br8_gen_5973_relaxed__1_relaxed.cif,-1.4677019,CsK4Rb3Br8_gen_5973_relaxed__1,5.142857142857143,1.7261494247992246
CrystalLLM-no-sg,formula_DyY3Tl3Se8_gen_5027_relaxed__1_relaxed.cif,0.991869,-0.827264679792077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY3Tl3Se8_gen_5027_relaxed__1_relaxed.cif,-1.047038,DyY3Tl3Se8_gen_5027_relaxed__1,4.666666666666667,2.211083193570267
CrystalLLM-no-sg,formula_Cs2Rb(BiS2)2_gen_11084_relaxed__1_relaxed.cif,0.99931777,-1.7750651232915788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Rb(BiS2)2_gen_11084_relaxed__1_relaxed.cif,-1.0328106,Cs2Rb(BiS2)2_gen_11084_relaxed__1,3.3333333333333335,1.1547005383792515
CrystalLLM-no-sg,formula_CsDySnBr6_gen_10140_relaxed__1_relaxed.cif,0.9993032,-0.6574089989413315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsDySnBr6_gen_10140_relaxed__1_relaxed.cif,-1.9073826,CsDySnBr6_gen_10140_relaxed__1,3.111111111111111,1.6629588385661962
CrystalLLM-no-sg,formula_DyScAs_gen_6996_relaxed__1_relaxed.cif,-0.0013545677,-1.2844270128091872e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyScAs_gen_6996_relaxed__1_relaxed.cif,-1.0578971,DyScAs_gen_6996_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Dy6P3HS2_gen_11978_relaxed__1_relaxed.cif,0.9991268,-0.0593025994500662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6P3HS2_gen_11978_relaxed__1_relaxed.cif,-1.8950166,Dy6P3HS2_gen_11978_relaxed__1,4.0,0.7385489458759964
CrystalLLM-no-sg,formula_CsNa(InI4)2_gen_6939_relaxed__1_relaxed.cif,0.99696696,-4.081015549330639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa(InI4)2_gen_6939_relaxed__1_relaxed.cif,-0.28314272,CsNa(InI4)2_gen_6939_relaxed__1,5.555555555555555,5.057691856329352
CrystalLLM-no-sg,formula_Cs3KPt_gen_4472_relaxed__1_relaxed.cif,0.0016287565,-4.2073052822966265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3KPt_gen_4472_relaxed__1_relaxed.cif,0.121365786,Cs3KPt_gen_4472_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Cs6RbNa5Au4_gen_7554_relaxed__1_relaxed.cif,-0.0012676455,-9.279052284924742e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs6RbNa5Au4_gen_7554_relaxed__1_relaxed.cif,-0.45945734,Cs6RbNa5Au4_gen_7554_relaxed__1,4.666666666666667,1.4907119849998596
CrystalLLM-no-sg,formula_Cs4I11_gen_10355_relaxed__1_relaxed.cif,0.99726486,-0.4097906500688574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4I11_gen_10355_relaxed__1_relaxed.cif,-0.96234596,Cs4I11_gen_10355_relaxed__1,2.4444444444444446,2.454524670486058
CrystalLLM-no-sg,formula_Cs2SrLi2F7_gen_9966_relaxed__1_relaxed.cif,1.0014824,-5.353746105418982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2SrLi2F7_gen_9966_relaxed__1_relaxed.cif,-2.8226886,Cs2SrLi2F7_gen_9966_relaxed__1,3.857142857142857,3.833259389999639
CrystalLLM-no-sg,formula_Er3Zr_gen_8939_relaxed__1_relaxed.cif,-5.8744103e-05,-0.9529967188455052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Zr_gen_8939_relaxed__1_relaxed.cif,0.08071996,Er3Zr_gen_8939_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs4(VS3)3_gen_5637_relaxed__1_relaxed.cif,1.4919788e-05,-7.324422074785103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4(VS3)3_gen_5637_relaxed__1_relaxed.cif,-0.6428842,Cs4(VS3)3_gen_5637_relaxed__1,5.875,3.7059917700933984
CrystalLLM-no-sg,formula_Er2As_gen_8225_relaxed__1_relaxed.cif,-0.0018398911,-1.1088305081311598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2As_gen_8225_relaxed__1_relaxed.cif,-1.0009694,Er2As_gen_8225_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_CuAgPt_gen_11362_relaxed__1_relaxed.cif,-0.0011894479,-9.423159924374253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAgPt_gen_11362_relaxed__1_relaxed.cif,-0.03951922,CuAgPt_gen_11362_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Dy3(FeGe3)2_gen_11477_relaxed__1_relaxed.cif,-0.0015935898,-2.0703989243835093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3(FeGe3)2_gen_11477_relaxed__1_relaxed.cif,-0.6165683,Dy3(FeGe3)2_gen_11477_relaxed__1,5.555555555555555,1.5713484026367723
CrystalLLM-no-sg,formula_CsInGeTe3_gen_1962_relaxed__1_relaxed.cif,0.9997779,-0.3130825503669571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsInGeTe3_gen_1962_relaxed__1_relaxed.cif,-0.5869108,CsInGeTe3_gen_1962_relaxed__1,3.0,0.816496580927726
CrystalLLM-no-sg,formula_DyCd3Hg4_gen_8670_relaxed__1_relaxed.cif,-0.0011904538,-2.427503224130317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCd3Hg4_gen_8670_relaxed__1_relaxed.cif,-0.04766716,DyCd3Hg4_gen_8670_relaxed__1,10.0,2.23606797749979
CrystalLLM-no-sg,formula_Cu2Bi(ICl4)3_gen_6439_relaxed__1_relaxed.cif,0.9952718,-0.1862237089810608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2Bi(ICl4)3_gen_6439_relaxed__1_relaxed.cif,-0.8359387,Cu2Bi(ICl4)3_gen_6439_relaxed__1,1.4444444444444444,0.6849348892187752
CrystalLLM-no-sg,formula_Cs3Tb2TlO6_gen_10240_relaxed__1_relaxed.cif,1.0019199,-2.2003789572551056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Tb2TlO6_gen_10240_relaxed__1_relaxed.cif,-0.6489982,Cs3Tb2TlO6_gen_10240_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_CuPdPb2_gen_1409_relaxed__1_relaxed.cif,-9.8869205e-05,-3.0214910718373376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPdPb2_gen_1409_relaxed__1_relaxed.cif,-0.04280366,CuPdPb2_gen_1409_relaxed__1,6.375,3.0998991919093113
CrystalLLM-no-sg,formula_Dy11Er5Hg2_gen_2173_relaxed__1_relaxed.cif,-0.002084516,-1.7676696622862085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy11Er5Hg2_gen_2173_relaxed__1_relaxed.cif,-0.124555126,Dy11Er5Hg2_gen_2173_relaxed__1,6.769230769230769,2.6646935501059645
CrystalLLM-no-sg,formula_DyErCuPt_gen_1468_relaxed__1_relaxed.cif,-0.000598114,-2.821382628825245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyErCuPt_gen_1468_relaxed__1_relaxed.cif,0.37698504,DyErCuPt_gen_1468_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_DyTlPb2_gen_873_relaxed__1_relaxed.cif,-0.0015533566,-0.792784286718593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTlPb2_gen_873_relaxed__1_relaxed.cif,-0.2672638,DyTlPb2_gen_873_relaxed__1,7.5,2.5
CrystalLLM-no-sg,formula_DyAl_gen_8231_relaxed__1_relaxed.cif,-7.486716e-05,5.8238589391969864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAl_gen_8231_relaxed__1_relaxed.cif,-0.38086957,DyAl_gen_8231_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cs8Au2SBr_gen_2559_relaxed__1_relaxed.cif,0.99820006,-5.3548021304262985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8Au2SBr_gen_2559_relaxed__1_relaxed.cif,-1.2580173,Cs8Au2SBr_gen_2559_relaxed__1,3.0,0.8660254037844386
CrystalLLM-no-sg,formula_Dy6AsC2Se3_gen_4349_relaxed__1_relaxed.cif,0.0006464571,-2.6584933519851472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6AsC2Se3_gen_4349_relaxed__1_relaxed.cif,-1.4582772,Dy6AsC2Se3_gen_4349_relaxed__1,4.0,2.0701966780270626
CrystalLLM-no-sg,formula_DyTm3(AgTe3)2_gen_9903_relaxed__1_relaxed.cif,0.36030075,-0.0403622573555692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTm3(AgTe3)2_gen_9903_relaxed__1_relaxed.cif,-1.0930771,DyTm3(AgTe3)2_gen_9903_relaxed__1,5.333333333333333,1.3333333333333333
CrystalLLM-no-sg,formula_CuAuO2_gen_4600_relaxed__1_relaxed.cif,-0.0021991022,-0.8571836461928787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAuO2_gen_4600_relaxed__1_relaxed.cif,-0.61894655,CuAuO2_gen_4600_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Dy7Si2Se3_gen_6528_relaxed__1_relaxed.cif,-0.0013082512,-3.359480718251848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy7Si2Se3_gen_6528_relaxed__1_relaxed.cif,-2.8712358,Dy7Si2Se3_gen_6528_relaxed__1,5.0,3.0
CrystalLLM-no-sg,formula_Cs2Na2Hg_gen_11330_relaxed__1_relaxed.cif,-0.0011592656,-0.1970062310206929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na2Hg_gen_11330_relaxed__1_relaxed.cif,-0.050156236,Cs2Na2Hg_gen_11330_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_DyScZnAu_gen_11047_relaxed__1_relaxed.cif,-0.0011772588,-3.585389148075324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyScZnAu_gen_11047_relaxed__1_relaxed.cif,0.6772475,DyScZnAu_gen_11047_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_DyErCuAu_gen_3662_relaxed__1_relaxed.cif,-0.00047380105,-2.9165659721683883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyErCuAu_gen_3662_relaxed__1_relaxed.cif,-0.11687715,DyErCuAu_gen_3662_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs3LaI6_gen_6353_relaxed__1_relaxed.cif,0.99731183,-0.6757586338445418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3LaI6_gen_6353_relaxed__1_relaxed.cif,-1.7438432,Cs3LaI6_gen_6353_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_DySnBi2_gen_787_relaxed__1_relaxed.cif,-0.00046738237,-2.2916335515046664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DySnBi2_gen_787_relaxed__1_relaxed.cif,-0.03982535,DySnBi2_gen_787_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CsH3Pt_gen_10288_relaxed__1_relaxed.cif,-0.0011198595,-11.102081154096885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsH3Pt_gen_10288_relaxed__1_relaxed.cif,-0.15770072,CsH3Pt_gen_10288_relaxed__1,3.25,5.584576975922169
CrystalLLM-no-sg,formula_CsNaLi2O2_gen_8447_relaxed__1_relaxed.cif,0.99873245,-2.7822384477287723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNaLi2O2_gen_8447_relaxed__1_relaxed.cif,-1.6543148,CsNaLi2O2_gen_8447_relaxed__1,7.0,4.281744192888376
CrystalLLM-no-sg,formula_DyTm8Hg11_gen_1048_relaxed__1_relaxed.cif,-0.00075756386,-1.6717048931501113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTm8Hg11_gen_1048_relaxed__1_relaxed.cif,0.0058412105,DyTm8Hg11_gen_1048_relaxed__1,10.0,1.247219128924647
CrystalLLM-no-sg,formula_Er2Co2Ni_gen_3958_relaxed__1_relaxed.cif,-0.00065243244,-4.735398710360408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Co2Ni_gen_3958_relaxed__1_relaxed.cif,-0.3347726,Er2Co2Ni_gen_3958_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs3Ho2TlO6_gen_6491_relaxed__1_relaxed.cif,1.0002724,-1.9226199838827185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Ho2TlO6_gen_6491_relaxed__1_relaxed.cif,-1.9755071,Cs3Ho2TlO6_gen_6491_relaxed__1,3.6666666666666665,3.3499585403736303
CrystalLLM-no-sg,formula_Cs5NaF6_gen_3823_relaxed__1_relaxed.cif,1.0002903,-2.100354090792423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5NaF6_gen_3823_relaxed__1_relaxed.cif,-2.7632082,Cs5NaF6_gen_3823_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_CsK3RbZn3F12_gen_819_relaxed__1_relaxed.cif,1.0012732,-0.7712672070161207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK3RbZn3F12_gen_819_relaxed__1_relaxed.cif,-2.6747162,CsK3RbZn3F12_gen_819_relaxed__1,2.3,1.8466185312619385
CrystalLLM-no-sg,formula_Cs2Rb3Br6_gen_6418_relaxed__1_relaxed.cif,0.9995309,-0.0942346526418468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Rb3Br6_gen_6418_relaxed__1_relaxed.cif,-1.7984161,Cs2Rb3Br6_gen_6418_relaxed__1,3.272727272727273,0.44536177141512323
CrystalLLM-no-sg,formula_Cu(Pd3Se4)2_gen_471_relaxed__1_relaxed.cif,-0.00010070205,-1.8214430784963944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu(Pd3Se4)2_gen_471_relaxed__1_relaxed.cif,-0.3694735,Cu(Pd3Se4)2_gen_471_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Dy2Ho5Ru2_gen_7683_relaxed__1_relaxed.cif,-0.0002804622,-1.0016018711224015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Ho5Ru2_gen_7683_relaxed__1_relaxed.cif,-0.19281897,Dy2Ho5Ru2_gen_7683_relaxed__1,6.0,1.8586407545691703
CrystalLLM-no-sg,formula_DyYIr2_gen_659_relaxed__1_relaxed.cif,-0.00019485503,-0.9023531602707012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyYIr2_gen_659_relaxed__1_relaxed.cif,-0.82333064,DyYIr2_gen_659_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Dy6PS4N_gen_2056_relaxed__1_relaxed.cif,0.9986814,-1.9648914291980784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6PS4N_gen_2056_relaxed__1_relaxed.cif,-2.0809336,Dy6PS4N_gen_2056_relaxed__1,3.8333333333333335,1.51840559652405
CrystalLLM-no-sg,formula_Cs2Nd(HgS2)2_gen_7506_relaxed__1_relaxed.cif,0.9990096,-0.3132327328719836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Nd(HgS2)2_gen_7506_relaxed__1_relaxed.cif,-1.0470073,Cs2Nd(HgS2)2_gen_7506_relaxed__1,2.5454545454545454,1.4993111365882401
CrystalLLM-no-sg,formula_CsIn2I5_gen_3761_relaxed__1_relaxed.cif,0.9977411,4.7476541530915776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsIn2I5_gen_3761_relaxed__1_relaxed.cif,-0.91280293,CsIn2I5_gen_3761_relaxed__1,3.0,1.0690449676496976
CrystalLLM-no-sg,formula_CsLiMgCl4_gen_4878_relaxed__1_relaxed.cif,0.0409236,-6.819531934088086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsLiMgCl4_gen_4878_relaxed__1_relaxed.cif,-1.851228,CsLiMgCl4_gen_4878_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_CsTl13Sn5_gen_9460_relaxed__1_relaxed.cif,0.00047584623,-0.790123788356753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl13Sn5_gen_9460_relaxed__1_relaxed.cif,-0.02323863,CsTl13Sn5_gen_9460_relaxed__1,8.117647058823529,2.7628278978393834
CrystalLLM-no-sg,formula_CsTe_gen_842_relaxed__1_relaxed.cif,0.99842834,-0.2477989076866475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTe_gen_842_relaxed__1_relaxed.cif,-0.3580533,CsTe_gen_842_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Er2CdSi2_gen_414_relaxed__1_relaxed.cif,-3.154576e-05,-1.279591980925455e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2CdSi2_gen_414_relaxed__1_relaxed.cif,-0.64934975,Er2CdSi2_gen_414_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_CsRb(InI2)2_gen_9382_relaxed__1_relaxed.cif,-0.0013575368,-1.3339282065221518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb(InI2)2_gen_9382_relaxed__1_relaxed.cif,-0.7191235,CsRb(InI2)2_gen_9382_relaxed__1,4.4,4.2708313008125245
CrystalLLM-no-sg,formula_CsSe2_gen_9511_relaxed__1_relaxed.cif,0.99865615,-0.1999442077009679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsSe2_gen_9511_relaxed__1_relaxed.cif,-0.9244627,CsSe2_gen_9511_relaxed__1,3.0,2.0
CrystalLLM-no-sg,formula_Er2Sn4Pt3_gen_5934_relaxed__1_relaxed.cif,0.0007332824,-1.1890159585966458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Sn4Pt3_gen_5934_relaxed__1_relaxed.cif,-0.6785697,Er2Sn4Pt3_gen_5934_relaxed__1,5.454545454545454,1.1570838237598051
CrystalLLM-no-sg,formula_DyTlAg_gen_3148_relaxed__1_relaxed.cif,-0.00011990219,-0.6836732997796285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTlAg_gen_3148_relaxed__1_relaxed.cif,-0.29770744,DyTlAg_gen_3148_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Dy6ScIn7_gen_10503_relaxed__1_relaxed.cif,0.00016313791,-1.53918575311592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6ScIn7_gen_10503_relaxed__1_relaxed.cif,-0.26819992,Dy6ScIn7_gen_10503_relaxed__1,3.75,0.82915619758885
CrystalLLM-no-sg,formula_Cs4K5Na_gen_38_relaxed__1_relaxed.cif,0.006978765,-0.0107133245718874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4K5Na_gen_38_relaxed__1_relaxed.cif,0.014438018,Cs4K5Na_gen_38_relaxed__1,4.285714285714286,1.332482721869831
CrystalLLM-no-sg,formula_Cs2Rb2Cd2Hg2O_gen_1698_relaxed__1_relaxed.cif,0.0038463585,-4.633484958441167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Rb2Cd2Hg2O_gen_1698_relaxed__1_relaxed.cif,-0.9757879,Cs2Rb2Cd2Hg2O_gen_1698_relaxed__1,2.6666666666666665,2.211083193570267
CrystalLLM-no-sg,formula_DyAg3_gen_2767_relaxed__1_relaxed.cif,-0.00013676286,-0.9064416235648588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAg3_gen_2767_relaxed__1_relaxed.cif,-0.28140095,DyAg3_gen_2767_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs5K2HgO_gen_5681_relaxed__1_relaxed.cif,-0.0022296607,-27.069031064121475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5K2HgO_gen_5681_relaxed__1_relaxed.cif,-0.83162487,Cs5K2HgO_gen_5681_relaxed__1,2.125,1.3169567191065923
CrystalLLM-no-sg,formula_DyY2ZrP4_gen_9268_relaxed__1_relaxed.cif,-0.0010579228,-3.477543708232149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY2ZrP4_gen_9268_relaxed__1_relaxed.cif,-1.399584,DyY2ZrP4_gen_9268_relaxed__1,5.25,1.5612494995995996
CrystalLLM-no-sg,formula_CsK2Er2CuSe6_gen_8202_relaxed__1_relaxed.cif,1.0003088,-0.4178696158396656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK2Er2CuSe6_gen_8202_relaxed__1_relaxed.cif,-1.2677333,CsK2Er2CuSe6_gen_8202_relaxed__1,3.3,1.5524174696260025
CrystalLLM-no-sg,formula_DyYAl_gen_2654_relaxed__1_relaxed.cif,-0.0009549819,-0.5891378362488469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyYAl_gen_2654_relaxed__1_relaxed.cif,-0.24952404,DyYAl_gen_2654_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_DyTmTe3_gen_4046_relaxed__1_relaxed.cif,0.006931439,-0.2113018932544252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTmTe3_gen_4046_relaxed__1_relaxed.cif,-1.5947876,DyTmTe3_gen_4046_relaxed__1,4.0,0.6324555320336759
CrystalLLM-no-sg,formula_Cs3K5RbTl_gen_4059_relaxed__1_relaxed.cif,-0.0022777505,-0.0411807483240519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3K5RbTl_gen_4059_relaxed__1_relaxed.cif,-0.042862356,Cs3K5RbTl_gen_4059_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_DyHo2_gen_3435_relaxed__1_relaxed.cif,-0.0009370819,-1.5346780031196354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHo2_gen_3435_relaxed__1_relaxed.cif,0.06002955,DyHo2_gen_3435_relaxed__1,8.0,2.5634797778466227
CrystalLLM-no-sg,formula_CsBaBe2F8_gen_11855_relaxed__1_relaxed.cif,1.0005151,-1.503329868054201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBaBe2F8_gen_11855_relaxed__1_relaxed.cif,-3.7129693,CsBaBe2F8_gen_11855_relaxed__1,2.8333333333333335,3.210226714043037
CrystalLLM-no-sg,formula_CsHgAs_gen_181_relaxed__1_relaxed.cif,-0.001485128,-0.0581056645367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHgAs_gen_181_relaxed__1_relaxed.cif,-0.3430256,CsHgAs_gen_181_relaxed__1,4.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Dy4CuHg2Au_gen_81_relaxed__1_relaxed.cif,-0.0013904274,-0.4185789757851885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4CuHg2Au_gen_81_relaxed__1_relaxed.cif,-0.46242025,Dy4CuHg2Au_gen_81_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cs2SrVBr6_gen_11354_relaxed__1_relaxed.cif,0.984077,-9.18053514806293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2SrVBr6_gen_11354_relaxed__1_relaxed.cif,-1.9173201,Cs2SrVBr6_gen_11354_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_Cs4K2Au3_gen_3598_relaxed__1_relaxed.cif,-0.0006990284,-0.0868864343161846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4K2Au3_gen_3598_relaxed__1_relaxed.cif,-0.057074368,Cs4K2Au3_gen_3598_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_CsKSiSe3_gen_3316_relaxed__1_relaxed.cif,0.9995794,-0.6431521565622101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKSiSe3_gen_3316_relaxed__1_relaxed.cif,-1.1808705,CsKSiSe3_gen_3316_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_CsKSiCl6_gen_1459_relaxed__1_relaxed.cif,0.99851966,-2.607291525955742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKSiCl6_gen_1459_relaxed__1_relaxed.cif,-1.3570788,CsKSiCl6_gen_1459_relaxed__1,4.3076923076923075,5.538461538461539
CrystalLLM-no-sg,formula_DyAs3(PdAu)2_gen_7437_relaxed__1_relaxed.cif,0.00023597479,-1.0027386800464466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAs3(PdAu)2_gen_7437_relaxed__1_relaxed.cif,-0.6162715,DyAs3(PdAu)2_gen_7437_relaxed__1,5.333333333333333,3.9440531887330774
CrystalLLM-no-sg,formula_Cs2TlHgPd_gen_7192_relaxed__1_relaxed.cif,-0.0019982085,-1.1406430879471012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TlHgPd_gen_7192_relaxed__1_relaxed.cif,-0.20309949,Cs2TlHgPd_gen_7192_relaxed__1,4.4,4.029888335921977
CrystalLLM-no-sg,formula_Er2InRu2_gen_2853_relaxed__1_relaxed.cif,-0.0012020767,-0.0053736557910233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2InRu2_gen_2853_relaxed__1_relaxed.cif,-0.34164852,Er2InRu2_gen_2853_relaxed__1,6.4,1.9595917942265424
CrystalLLM-no-sg,formula_DyPbAu_gen_2235_relaxed__1_relaxed.cif,-5.58123e-05,-1.5038624079451826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyPbAu_gen_2235_relaxed__1_relaxed.cif,-0.12609659,DyPbAu_gen_2235_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CsScSnI6_gen_195_relaxed__1_relaxed.cif,0.9991487,-0.4125538508374696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsScSnI6_gen_195_relaxed__1_relaxed.cif,-1.3676318,CsScSnI6_gen_195_relaxed__1,1.75,1.0897247358851685
CrystalLLM-no-sg,formula_Er2P3O11_gen_13_relaxed__1_relaxed.cif,0.9979453,-14.564445895640969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2P3O11_gen_13_relaxed__1_relaxed.cif,-1.2170585,Er2P3O11_gen_13_relaxed__1,2.7,3.8223029707232787
CrystalLLM-no-sg,formula_Cs3AgHgI6_gen_3135_relaxed__1_relaxed.cif,0.9968457,-0.9391388217367372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3AgHgI6_gen_3135_relaxed__1_relaxed.cif,-0.8477262,Cs3AgHgI6_gen_3135_relaxed__1,2.3076923076923075,1.5876744185038687
CrystalLLM-no-sg,formula_CsSe_gen_3184_relaxed__1_relaxed.cif,-0.0011482313,-4.268166116058602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsSe_gen_3184_relaxed__1_relaxed.cif,-1.0320729,CsSe_gen_3184_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_CsInBr3_gen_2876_relaxed__1_relaxed.cif,-0.0011787489,-2.901365468449853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsInBr3_gen_2876_relaxed__1_relaxed.cif,-1.4184296,CsInBr3_gen_2876_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Er2TmAu_gen_2583_relaxed__1_relaxed.cif,-0.00050442666,-1.263833281758393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2TmAu_gen_2583_relaxed__1_relaxed.cif,-0.48767093,Er2TmAu_gen_2583_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Dy2Tm(AgSe2)2_gen_5364_relaxed__1_relaxed.cif,0.24385867,-0.972549128324244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Tm(AgSe2)2_gen_5364_relaxed__1_relaxed.cif,-1.3438563,Dy2Tm(AgSe2)2_gen_5364_relaxed__1,3.7777777777777777,1.1331154474650633
CrystalLLM-no-sg,formula_CsPdBr3_gen_2137_relaxed__1_relaxed.cif,0.99864113,-7.003123891731204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPdBr3_gen_2137_relaxed__1_relaxed.cif,-1.0150274,CsPdBr3_gen_2137_relaxed__1,2.8,1.9390719429665317
CrystalLLM-no-sg,formula_Dy5Fe2C7_gen_3906_relaxed__1_relaxed.cif,-0.0012139566,-17.75135328548181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5Fe2C7_gen_3906_relaxed__1_relaxed.cif,0.036613032,Dy5Fe2C7_gen_3906_relaxed__1,2.5,1.1902380714238083
CrystalLLM-no-sg,formula_CsTeAu_gen_4134_relaxed__1_relaxed.cif,1.0038562,-8.568698337750025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTeAu_gen_4134_relaxed__1_relaxed.cif,-0.7260927,CsTeAu_gen_4134_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_DyHoZnRh_gen_5099_relaxed__1_relaxed.cif,-0.0011849403,-2.8230755030272783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHoZnRh_gen_5099_relaxed__1_relaxed.cif,0.7568052,DyHoZnRh_gen_5099_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Dy(Si2Ni)3_gen_10519_relaxed__1_relaxed.cif,-0.00085777417,-1.8864114309150604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(Si2Ni)3_gen_10519_relaxed__1_relaxed.cif,-0.765972,Dy(Si2Ni)3_gen_10519_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_Cu(PdO2)2_gen_6081_relaxed__1_relaxed.cif,0.0007555783,-0.7528071783719187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu(PdO2)2_gen_6081_relaxed__1_relaxed.cif,-0.71269715,Cu(PdO2)2_gen_6081_relaxed__1,2.4285714285714284,1.293626448305345
CrystalLLM-no-sg,formula_DyHo2ErO6_gen_9503_relaxed__1_relaxed.cif,0.0019232705,-2.8288048790889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHo2ErO6_gen_9503_relaxed__1_relaxed.cif,-3.812522,DyHo2ErO6_gen_9503_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_CsAlSe2_gen_2588_relaxed__1_relaxed.cif,0.9978297,-7.119645867041463e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAlSe2_gen_2588_relaxed__1_relaxed.cif,-0.8909302,CsAlSe2_gen_2588_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Dy(Co2Sn3)2_gen_10217_relaxed__1_relaxed.cif,0.0009994395,-2.8463041957331616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(Co2Sn3)2_gen_10217_relaxed__1_relaxed.cif,0.35704085,Dy(Co2Sn3)2_gen_10217_relaxed__1,3.4545454545454546,2.3879864611933996
CrystalLLM-no-sg,formula_CuRh3_gen_2460_relaxed__1_relaxed.cif,-0.00091675296,-8.67872852926756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuRh3_gen_2460_relaxed__1_relaxed.cif,-0.0052221864,CuRh3_gen_2460_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs2Rb13AuO4_gen_9635_relaxed__1_relaxed.cif,-0.00040443987,-0.6436701594590029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Rb13AuO4_gen_9635_relaxed__1_relaxed.cif,-1.43982,Cs2Rb13AuO4_gen_9635_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-no-sg,formula_CsK5(RbNa2)2_gen_10500_relaxed__1_relaxed.cif,1.0001925,-2.700540999993799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK5(RbNa2)2_gen_10500_relaxed__1_relaxed.cif,-2.4312236,CsK5(RbNa2)2_gen_10500_relaxed__1,3.2941176470588234,2.965779450813066
CrystalLLM-no-sg,formula_CuPbBr3_gen_10243_relaxed__1_relaxed.cif,0.74862707,-1.0364177897742366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPbBr3_gen_10243_relaxed__1_relaxed.cif,-0.625477,CuPbBr3_gen_10243_relaxed__1,4.5,0.5
CrystalLLM-no-sg,formula_Dy8CoPb2_gen_5829_relaxed__1_relaxed.cif,-0.00012115389,-1.005846765339432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy8CoPb2_gen_5829_relaxed__1_relaxed.cif,-0.2202752,Dy8CoPb2_gen_5829_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_CsNiHgF6_gen_11899_relaxed__1_relaxed.cif,0.9934838,-3.250142986703365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNiHgF6_gen_11899_relaxed__1_relaxed.cif,-1.7667818,CsNiHgF6_gen_11899_relaxed__1,4.2,4.354308211415448
CrystalLLM-no-sg,formula_Cu2HPd6_gen_11816_relaxed__1_relaxed.cif,-0.00025511533,-2.2529170047130767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2HPd6_gen_11816_relaxed__1_relaxed.cif,0.017649144,Cu2HPd6_gen_11816_relaxed__1,5.777777777777778,3.520662115056635
CrystalLLM-no-sg,formula_Er11Ga2Co5_gen_8156_relaxed__1_relaxed.cif,-0.0018647648,-2.3239248690247165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er11Ga2Co5_gen_8156_relaxed__1_relaxed.cif,-0.2989745,Er11Ga2Co5_gen_8156_relaxed__1,3.7142857142857144,2.3123448651769496
CrystalLLM-no-sg,formula_Dy8Er2Cd_gen_9398_relaxed__1_relaxed.cif,-0.00059601665,-0.872109903227551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy8Er2Cd_gen_9398_relaxed__1_relaxed.cif,-0.13178924,Dy8Er2Cd_gen_9398_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cs3RbCl4_gen_11226_relaxed__1_relaxed.cif,1.0025351,-2.6952782199829978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3RbCl4_gen_11226_relaxed__1_relaxed.cif,-2.279562,Cs3RbCl4_gen_11226_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CuAgBr3_gen_6273_relaxed__1_relaxed.cif,-0.0044348463,-0.9910568215668624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAgBr3_gen_6273_relaxed__1_relaxed.cif,-0.46840006,CuAgBr3_gen_6273_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_Cs2VSnO4_gen_880_relaxed__1_relaxed.cif,0.9987576,-0.1820401514939876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2VSnO4_gen_880_relaxed__1_relaxed.cif,-2.1226082,Cs2VSnO4_gen_880_relaxed__1,2.375,1.4086784586980805
CrystalLLM-no-sg,formula_Dy2CS_gen_912_relaxed__1_relaxed.cif,-0.001598008,-6.471265204847578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2CS_gen_912_relaxed__1_relaxed.cif,-1.0200834,Dy2CS_gen_912_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Er2GeP_gen_8313_relaxed__1_relaxed.cif,-0.0015706271,-5.694079585094539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2GeP_gen_8313_relaxed__1_relaxed.cif,-0.83736634,Er2GeP_gen_8313_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_Dy6CrTe2_gen_9333_relaxed__1_relaxed.cif,-0.0012305938,-5.2869652302116527e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6CrTe2_gen_9333_relaxed__1_relaxed.cif,-0.6275235,Dy6CrTe2_gen_9333_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_Dy(Zn2Pt3)2_gen_8479_relaxed__1_relaxed.cif,-0.0014273785,-2.1407420832575315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(Zn2Pt3)2_gen_8479_relaxed__1_relaxed.cif,-0.569712,Dy(Zn2Pt3)2_gen_8479_relaxed__1,4.7272727272727275,2.1358800226310417
CrystalLLM-no-sg,formula_CuNi2HPt_gen_9632_relaxed__1_relaxed.cif,0.0003927499,-38.88389579139836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuNi2HPt_gen_9632_relaxed__1_relaxed.cif,0.32419893,CuNi2HPt_gen_9632_relaxed__1,3.2,2.4000000000000004
CrystalLLM-no-sg,formula_Dy5Sc3_gen_10018_relaxed__1_relaxed.cif,-0.0015808307,-0.6143320397088662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5Sc3_gen_10018_relaxed__1_relaxed.cif,0.028233752,Dy5Sc3_gen_10018_relaxed__1,9.5,1.224744871391589
CrystalLLM-no-sg,formula_DyErRuRh_gen_1343_relaxed__1_relaxed.cif,3.3974648e-05,-2.73470618943916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyErRuRh_gen_1343_relaxed__1_relaxed.cif,0.24419114,DyErRuRh_gen_1343_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs2Na4Sn2Hg_gen_10178_relaxed__1_relaxed.cif,-0.001825422,-0.2513153577418757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na4Sn2Hg_gen_10178_relaxed__1_relaxed.cif,-0.23434073,Cs2Na4Sn2Hg_gen_10178_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_CsMgSe2_gen_10918_relaxed__1_relaxed.cif,0.0069943145,-1.5606038864832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsMgSe2_gen_10918_relaxed__1_relaxed.cif,-1.1776886,CsMgSe2_gen_10918_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_DyY2Ni_gen_1875_relaxed__1_relaxed.cif,-0.0005692877,-1.8262665845630444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY2Ni_gen_1875_relaxed__1_relaxed.cif,-0.21200164,DyY2Ni_gen_1875_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_CsRbSrMn(In2Br5)2_gen_7260_relaxed__1_relaxed.cif,0.9987103,-4.9268875879244005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbSrMn(In2Br5)2_gen_7260_relaxed__1_relaxed.cif,-0.51223016,CsRbSrMn(In2Br5)2_gen_7260_relaxed__1,3.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_CsTm3Te2_gen_989_relaxed__1_relaxed.cif,0.0014878362,-0.0815441185904971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTm3Te2_gen_989_relaxed__1_relaxed.cif,-1.0201856,CsTm3Te2_gen_989_relaxed__1,6.285714285714286,2.4327694808466287
CrystalLLM-no-sg,formula_Dy5Rh2_gen_11483_relaxed__1_relaxed.cif,-0.0007353537,-0.9807246712902278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5Rh2_gen_11483_relaxed__1_relaxed.cif,-0.5763814,Dy5Rh2_gen_11483_relaxed__1,4.0,2.2677868380553634
CrystalLLM-no-sg,formula_Cs2ZnF4_gen_8565_relaxed__1_relaxed.cif,1.0018804,-0.0062480430743671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2ZnF4_gen_8565_relaxed__1_relaxed.cif,-2.8254347,Cs2ZnF4_gen_8565_relaxed__1,4.0,2.9760952365713798
CrystalLLM-no-sg,formula_CsKInI3_gen_4381_relaxed__1_relaxed.cif,0.99764025,-0.0748349026051262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKInI3_gen_4381_relaxed__1_relaxed.cif,-1.3779719,CsKInI3_gen_4381_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_Er3Cu(BRh3)4_gen_4927_relaxed__1_relaxed.cif,-0.0011207163,-0.8542990264165214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Cu(BRh3)4_gen_4927_relaxed__1_relaxed.cif,-0.613194,Er3Cu(BRh3)4_gen_4927_relaxed__1,3.7777777777777777,3.7498971179302676
CrystalLLM-no-sg,formula_CuAg2_gen_1060_relaxed__1_relaxed.cif,0.00062512234,-0.868442175734571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAg2_gen_1060_relaxed__1_relaxed.cif,0.04229778,CuAg2_gen_1060_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_CsRbSbO2_gen_11095_relaxed__1_relaxed.cif,-0.0013065264,-7.83285793286977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbSbO2_gen_11095_relaxed__1_relaxed.cif,-1.4118273,CsRbSbO2_gen_11095_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_Dy6Te2As3P_gen_1722_relaxed__1_relaxed.cif,-0.00077452883,-2.9448077614042467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6Te2As3P_gen_1722_relaxed__1_relaxed.cif,-0.7650616,Dy6Te2As3P_gen_1722_relaxed__1,1.6,0.8
CrystalLLM-no-sg,formula_Dy3In4GePd_gen_10272_relaxed__1_relaxed.cif,-0.000124529,-0.2240293494856236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3In4GePd_gen_10272_relaxed__1_relaxed.cif,-0.64891726,Dy3In4GePd_gen_10272_relaxed__1,4.666666666666667,1.1547005383792515
CrystalLLM-no-sg,formula_Cs4Li3Mn2Cl11_gen_11890_relaxed__1_relaxed.cif,0.998736,-2.059463525491433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4Li3Mn2Cl11_gen_11890_relaxed__1_relaxed.cif,-1.6376436,Cs4Li3Mn2Cl11_gen_11890_relaxed__1,3.2941176470588234,2.8442864479380194
CrystalLLM-no-sg,formula_Cs2RbTlCl4_gen_925_relaxed__1_relaxed.cif,0.99781954,-0.3428768441944724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2RbTlCl4_gen_925_relaxed__1_relaxed.cif,-2.0038297,Cs2RbTlCl4_gen_925_relaxed__1,3.25,0.6614378277661477
CrystalLLM-no-sg,formula_CsLiTl2_gen_4643_relaxed__1_relaxed.cif,-0.0013900325,-0.5616400593221035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsLiTl2_gen_4643_relaxed__1_relaxed.cif,-0.14171529,CsLiTl2_gen_4643_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Cs3Li3MnI11_gen_7104_relaxed__1_relaxed.cif,1.0011259,-1.4172775629467067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Li3MnI11_gen_7104_relaxed__1_relaxed.cif,-0.36322883,Cs3Li3MnI11_gen_7104_relaxed__1,4.571428571428571,1.5907898179514348
CrystalLLM-no-sg,formula_CsSe7_gen_10603_relaxed__1_relaxed.cif,0.0048279837,-2.739996446280564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsSe7_gen_10603_relaxed__1_relaxed.cif,-0.7046691,CsSe7_gen_10603_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-no-sg,formula_Cs5Na2I13_gen_11353_relaxed__1_relaxed.cif,0.99887025,-0.3344552295113844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5Na2I13_gen_11353_relaxed__1_relaxed.cif,-1.570028,Cs5Na2I13_gen_11353_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Er3Pd7_gen_7397_relaxed__1_relaxed.cif,-0.00017051026,-9.383641639292538e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Pd7_gen_7397_relaxed__1_relaxed.cif,-0.95114625,Er3Pd7_gen_7397_relaxed__1,9.333333333333334,1.699673171197595
CrystalLLM-no-sg,formula_DyMnSi2Rh_gen_10364_relaxed__1_relaxed.cif,0.00071986765,-5.526378854998637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyMnSi2Rh_gen_10364_relaxed__1_relaxed.cif,-0.41654348,DyMnSi2Rh_gen_10364_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-no-sg,formula_Cs2Ti(WO4)3_gen_9671_relaxed__1_relaxed.cif,0.999117,-0.1405849440102132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Ti(WO4)3_gen_9671_relaxed__1_relaxed.cif,-2.056649,Cs2Ti(WO4)3_gen_9671_relaxed__1,2.5,1.8027756377319946
CrystalLLM-no-sg,formula_CsNaAg3Cl5_gen_977_relaxed__1_relaxed.cif,0.0011599101,-0.7877718571422274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNaAg3Cl5_gen_977_relaxed__1_relaxed.cif,-1.2511811,CsNaAg3Cl5_gen_977_relaxed__1,2.3636363636363638,0.9791208740244551
CrystalLLM-no-sg,formula_Er2GaAg_gen_3953_relaxed__1_relaxed.cif,-0.0004287921,4.7111366370379246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2GaAg_gen_3953_relaxed__1_relaxed.cif,-0.49035692,Er2GaAg_gen_3953_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_DyEr4Sc3_gen_2550_relaxed__1_relaxed.cif,-0.0011138916,-3.088585919787089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyEr4Sc3_gen_2550_relaxed__1_relaxed.cif,-0.0075980723,DyEr4Sc3_gen_2550_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_CsPPt2_gen_11513_relaxed__1_relaxed.cif,-0.00020016357,-2.2317205573469754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPPt2_gen_11513_relaxed__1_relaxed.cif,-0.28020185,CsPPt2_gen_11513_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Cs2Rb2Cd4Hg_gen_8282_relaxed__1_relaxed.cif,-0.001522325,-0.116417098867525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Rb2Cd4Hg_gen_8282_relaxed__1_relaxed.cif,-0.07132918,Cs2Rb2Cd4Hg_gen_8282_relaxed__1,4.888888888888889,2.23330569358242
CrystalLLM-no-sg,formula_Dy3AgRh_gen_3649_relaxed__1_relaxed.cif,-0.00072816014,-1.6000000331493165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3AgRh_gen_3649_relaxed__1_relaxed.cif,-0.50893426,Dy3AgRh_gen_3649_relaxed__1,3.2,2.315167380558045
CrystalLLM-no-sg,formula_Cs5K(PbI6)2_gen_10733_relaxed__1_relaxed.cif,0.9990319,-1.025387674243378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5K(PbI6)2_gen_10733_relaxed__1_relaxed.cif,-1.4345254,Cs5K(PbI6)2_gen_10733_relaxed__1,2.909090909090909,1.239834699725987
CrystalLLM-no-sg,formula_DyZn2PtO8_gen_6746_relaxed__1_relaxed.cif,0.033055626,-0.8580772458741911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyZn2PtO8_gen_6746_relaxed__1_relaxed.cif,-1.4950087,DyZn2PtO8_gen_6746_relaxed__1,2.3333333333333335,1.4337208778404378
CrystalLLM-no-sg,formula_CsRbAu2_gen_11145_relaxed__1_relaxed.cif,-0.0019135214,-0.8628206782826747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbAu2_gen_11145_relaxed__1_relaxed.cif,-0.16465482,CsRbAu2_gen_11145_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_CsAgCl3_gen_10952_relaxed__1_relaxed.cif,0.0012556985,-1.7932677783066302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAgCl3_gen_10952_relaxed__1_relaxed.cif,-1.4645799,CsAgCl3_gen_10952_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_DyHoZnRu_gen_3654_relaxed__1_relaxed.cif,-0.0007606596,-2.0900486404230736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHoZnRu_gen_3654_relaxed__1_relaxed.cif,-0.018896475,DyHoZnRu_gen_3654_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs4ZnAg3F10_gen_8318_relaxed__1_relaxed.cif,0.0003413558,-0.2607029938348866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4ZnAg3F10_gen_8318_relaxed__1_relaxed.cif,-1.9906017,Cs4ZnAg3F10_gen_8318_relaxed__1,2.7058823529411766,2.0223662867848335
CrystalLLM-no-sg,formula_Cs4HgAu2F13_gen_2398_relaxed__1_relaxed.cif,0.9973246,-5.5526460239320405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4HgAu2F13_gen_2398_relaxed__1_relaxed.cif,-1.8535316,Cs4HgAu2F13_gen_2398_relaxed__1,3.8333333333333335,1.9075871903765993
CrystalLLM-no-sg,formula_Er3Tm(ScS3)2_gen_7700_relaxed__1_relaxed.cif,1.0004103,-9.009626774874044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Tm(ScS3)2_gen_7700_relaxed__1_relaxed.cif,-2.3102913,Er3Tm(ScS3)2_gen_7700_relaxed__1,4.0,1.3008872711759818
CrystalLLM-no-sg,formula_CsLaSnSe3_gen_3354_relaxed__1_relaxed.cif,0.99894357,-0.7877536528721947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsLaSnSe3_gen_3354_relaxed__1_relaxed.cif,-1.4580191,CsLaSnSe3_gen_3354_relaxed__1,2.5,1.2583057392117916
CrystalLLM-no-sg,formula_Cs3Rb3(NaHg)2_gen_8766_relaxed__1_relaxed.cif,-0.0010294393,-0.103044213011893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Rb3(NaHg)2_gen_8766_relaxed__1_relaxed.cif,-0.27403057,Cs3Rb3(NaHg)2_gen_8766_relaxed__1,6.333333333333333,2.68741924943285
CrystalLLM-no-sg,formula_Cs3Ba(SnO4)2_gen_6968_relaxed__1_relaxed.cif,1.0009891,-1.6367549682454103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Ba(SnO4)2_gen_6968_relaxed__1_relaxed.cif,-1.9554455,Cs3Ba(SnO4)2_gen_6968_relaxed__1,2.142857142857143,1.8844151368961315
CrystalLLM-no-sg,formula_Cs2Li5Cl7_gen_1561_relaxed__1_relaxed.cif,-0.00035531074,-7.590659556839964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Li5Cl7_gen_1561_relaxed__1_relaxed.cif,-1.5622966,Cs2Li5Cl7_gen_1561_relaxed__1,2.142857142857143,2.799416848895061
CrystalLLM-no-sg,formula_Cs2Zr(AgSe2)2_gen_4529_relaxed__1_relaxed.cif,0.0034014508,-2.7799123019058865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Zr(AgSe2)2_gen_4529_relaxed__1_relaxed.cif,-0.9717146,Cs2Zr(AgSe2)2_gen_4529_relaxed__1,3.4545454545454546,2.01646118298353
CrystalLLM-no-sg,formula_Er2InPd4Au_gen_6174_relaxed__1_relaxed.cif,-0.0010490045,-0.067929307086605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2InPd4Au_gen_6174_relaxed__1_relaxed.cif,-0.73728085,Er2InPd4Au_gen_6174_relaxed__1,8.88888888888889,2.8458329944145997
CrystalLLM-no-sg,formula_CsGaGe_gen_7322_relaxed__1_relaxed.cif,-0.0007970929,2.422341403163358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsGaGe_gen_7322_relaxed__1_relaxed.cif,-0.21194246,CsGaGe_gen_7322_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_CsCd2(HgBi)2_gen_9590_relaxed__1_relaxed.cif,0.0019071288,-1.4990210299151174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCd2(HgBi)2_gen_9590_relaxed__1_relaxed.cif,-0.1088108,CsCd2(HgBi)2_gen_9590_relaxed__1,2.0,0.9258200997725514
CrystalLLM-no-sg,formula_Er3TmCo2_gen_10180_relaxed__1_relaxed.cif,-0.0013210773,-1.8627811177900755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3TmCo2_gen_10180_relaxed__1_relaxed.cif,-0.19344318,Er3TmCo2_gen_10180_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_DyCl4_gen_1989_relaxed__1_relaxed.cif,1.0009133,-0.5207572860285551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCl4_gen_1989_relaxed__1_relaxed.cif,-2.4031763,DyCl4_gen_1989_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Cs2RbHgCl5_gen_10059_relaxed__1_relaxed.cif,1.0003456,-0.2398313873589977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2RbHgCl5_gen_10059_relaxed__1_relaxed.cif,-1.8532476,Cs2RbHgCl5_gen_10059_relaxed__1,3.3333333333333335,2.160246899469287
CrystalLLM-no-sg,formula_Er11CdNi3_gen_6067_relaxed__1_relaxed.cif,-0.00059772655,-3.1843556378353743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er11CdNi3_gen_6067_relaxed__1_relaxed.cif,-0.24446681,Er11CdNi3_gen_6067_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Cs4LaHo3Te8_gen_2670_relaxed__1_relaxed.cif,-8.4117055e-06,-1.1101116634307755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4LaHo3Te8_gen_2670_relaxed__1_relaxed.cif,-1.2219282,Cs4LaHo3Te8_gen_2670_relaxed__1,2.3076923076923075,2.4615384615384617
CrystalLLM-no-sg,formula_CsIn4Au3_gen_10368_relaxed__1_relaxed.cif,-0.00017752126,-0.2181817207346889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsIn4Au3_gen_10368_relaxed__1_relaxed.cif,-0.22845398,CsIn4Au3_gen_10368_relaxed__1,5.25,1.6393596310755
CrystalLLM-no-sg,formula_Er4Ag2HgIr_gen_384_relaxed__1_relaxed.cif,1.36606395e-05,-1.7365509391998328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er4Ag2HgIr_gen_384_relaxed__1_relaxed.cif,-0.3618735,Er4Ag2HgIr_gen_384_relaxed__1,4.75,2.9047375096555625
CrystalLLM-no-sg,formula_Dy2InIr2_gen_10410_relaxed__1_relaxed.cif,-0.00021306053,-7.368776858934326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2InIr2_gen_10410_relaxed__1_relaxed.cif,-0.77818394,Dy2InIr2_gen_10410_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_DyYCuRu_gen_9526_relaxed__1_relaxed.cif,0.0013528541,-3.3394182708749653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyYCuRu_gen_9526_relaxed__1_relaxed.cif,0.057140276,DyYCuRu_gen_9526_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CsRbPdBr6_gen_5964_relaxed__1_relaxed.cif,0.9964899,-0.7676760836006397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbPdBr6_gen_5964_relaxed__1_relaxed.cif,-1.0478626,CsRbPdBr6_gen_5964_relaxed__1,3.7777777777777777,3.5206621150566355
CrystalLLM-no-sg,formula_Cs4Ce3ScS8_gen_2308_relaxed__1_relaxed.cif,0.99926555,-0.3732265584521748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4Ce3ScS8_gen_2308_relaxed__1_relaxed.cif,-1.9832217,Cs4Ce3ScS8_gen_2308_relaxed__1,3.25,1.3919410907075054
CrystalLLM-no-sg,formula_CsNdPbO3_gen_762_relaxed__1_relaxed.cif,0.9977429,-7.288049613555854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNdPbO3_gen_762_relaxed__1_relaxed.cif,-0.9100702,CsNdPbO3_gen_762_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Cs3AuF4_gen_1189_relaxed__1_relaxed.cif,1.0003376,-0.3249797393963031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3AuF4_gen_1189_relaxed__1_relaxed.cif,-2.2868474,Cs3AuF4_gen_1189_relaxed__1,2.25,0.9682458365518543
CrystalLLM-no-sg,formula_CsNa2TbI8_gen_11656_relaxed__1_relaxed.cif,0.9987873,-0.1485860118061011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa2TbI8_gen_11656_relaxed__1_relaxed.cif,-1.2516364,CsNa2TbI8_gen_11656_relaxed__1,2.857142857142857,1.5518257844571735
CrystalLLM-no-sg,formula_CsCrS2_gen_5041_relaxed__1_relaxed.cif,0.99217117,-1.427320727654378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCrS2_gen_5041_relaxed__1_relaxed.cif,-1.2562162,CsCrS2_gen_5041_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Dy2GaPd_gen_1530_relaxed__1_relaxed.cif,-0.0011420809,-1.5009857012335617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2GaPd_gen_1530_relaxed__1_relaxed.cif,-0.79361427,Dy2GaPd_gen_1530_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Dy2Mg2Hg5_gen_6961_relaxed__1_relaxed.cif,-0.000948336,-1.750519170013079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Mg2Hg5_gen_6961_relaxed__1_relaxed.cif,-0.3475905,Dy2Mg2Hg5_gen_6961_relaxed__1,5.428571428571429,1.6781914463529615
CrystalLLM-no-sg,formula_CuReF6_gen_3250_relaxed__1_relaxed.cif,-0.00028065592,-1.948223972108062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuReF6_gen_3250_relaxed__1_relaxed.cif,-2.2039375,CuReF6_gen_3250_relaxed__1,2.75,1.920286436967152
CrystalLLM-no-sg,formula_Dy2HgOsC_gen_5390_relaxed__1_relaxed.cif,-0.00095897913,-4.59568861182655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2HgOsC_gen_5390_relaxed__1_relaxed.cif,-0.17638503,Dy2HgOsC_gen_5390_relaxed__1,6.0,3.03315017762062
CrystalLLM-no-sg,formula_Cs2Rb5PBr10_gen_777_relaxed__1_relaxed.cif,0.99730575,-9.531137904599189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Rb5PBr10_gen_777_relaxed__1_relaxed.cif,-1.8580273,Cs2Rb5PBr10_gen_777_relaxed__1,3.1,2.5865034312755126
CrystalLLM-no-sg,formula_CsKRbAs_gen_9982_relaxed__1_relaxed.cif,-0.0018595569,-0.8172912413389511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKRbAs_gen_9982_relaxed__1_relaxed.cif,-0.34445506,CsKRbAs_gen_9982_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Cs2ZnAgBr5_gen_5360_relaxed__1_relaxed.cif,0.99779475,-2.757793045267833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2ZnAgBr5_gen_5360_relaxed__1_relaxed.cif,-1.3920325,Cs2ZnAgBr5_gen_5360_relaxed__1,3.125,2.1469455046647083
CrystalLLM-no-sg,formula_Dy2AlGa_gen_2633_relaxed__1_relaxed.cif,-0.0011619776,-3.2941700422575324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2AlGa_gen_2633_relaxed__1_relaxed.cif,0.3957844,Dy2AlGa_gen_2633_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_DySc2NbN4_gen_11307_relaxed__1_relaxed.cif,0.00073400885,-6.939021257027193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DySc2NbN4_gen_11307_relaxed__1_relaxed.cif,-0.4330648,DySc2NbN4_gen_11307_relaxed__1,1.75,0.9682458365518543
CrystalLLM-no-sg,formula_Dy4HoMg3_gen_2600_relaxed__1_relaxed.cif,-0.0012163147,-2.6945024679091305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4HoMg3_gen_2600_relaxed__1_relaxed.cif,0.010468349,Dy4HoMg3_gen_2600_relaxed__1,10.5,1.5
CrystalLLM-no-sg,formula_CsNa2MnSe4_gen_6711_relaxed__1_relaxed.cif,0.9988129,-0.4220726405111638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa2MnSe4_gen_6711_relaxed__1_relaxed.cif,-0.9055017,CsNa2MnSe4_gen_6711_relaxed__1,2.888888888888889,1.5947444549341472
CrystalLLM-no-sg,formula_Cs2Na2Sn3_gen_507_relaxed__1_relaxed.cif,-0.00059760734,-2.855289802084383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na2Sn3_gen_507_relaxed__1_relaxed.cif,-0.018962309,Cs2Na2Sn3_gen_507_relaxed__1,7.0,1.4142135623730951
CrystalLLM-no-sg,formula_CsZn4Au_gen_6129_relaxed__1_relaxed.cif,-0.002663467,-1.694045962102608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsZn4Au_gen_6129_relaxed__1_relaxed.cif,-0.031644538,CsZn4Au_gen_6129_relaxed__1,2.3333333333333335,0.7453559924999298
CrystalLLM-no-sg,formula_Dy2Ga3Au4_gen_169_relaxed__1_relaxed.cif,-0.000240352,-0.4697516494341529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Ga3Au4_gen_169_relaxed__1_relaxed.cif,-0.68153274,Dy2Ga3Au4_gen_169_relaxed__1,5.777777777777778,2.096440251568134
CrystalLLM-no-sg,formula_Dy3TlO_gen_3492_relaxed__1_relaxed.cif,-0.0020654276,-5.190424135291528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3TlO_gen_3492_relaxed__1_relaxed.cif,-1.0606562,Dy3TlO_gen_3492_relaxed__1,3.8,1.4696938456699067
CrystalLLM-no-sg,formula_CsEr(InCl3)2_gen_7129_relaxed__1_relaxed.cif,1.0008186,-0.2547960461002039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsEr(InCl3)2_gen_7129_relaxed__1_relaxed.cif,-2.086576,CsEr(InCl3)2_gen_7129_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_CsMnSbBr6_gen_11358_relaxed__1_relaxed.cif,0.99761915,-0.0687156273951324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsMnSbBr6_gen_11358_relaxed__1_relaxed.cif,-1.2033399,CsMnSbBr6_gen_11358_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Cs2SmF6_gen_3758_relaxed__1_relaxed.cif,-0.001473695,-1.5241127393477101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2SmF6_gen_3758_relaxed__1_relaxed.cif,-3.3869324,Cs2SmF6_gen_3758_relaxed__1,4.666666666666667,3.2998316455372216
CrystalLLM-no-sg,formula_Er2(SiNi)3_gen_9589_relaxed__1_relaxed.cif,0.00019662827,-2.611773041635555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2(SiNi)3_gen_9589_relaxed__1_relaxed.cif,-0.78207517,Er2(SiNi)3_gen_9589_relaxed__1,3.4285714285714284,1.2936264483053452
CrystalLLM-no-sg,formula_DyTlPd2_gen_4766_relaxed__1_relaxed.cif,-0.0013113916,-1.6791024295542856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTlPd2_gen_4766_relaxed__1_relaxed.cif,-0.5606898,DyTlPd2_gen_4766_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Dy8CoBi5Te_gen_3055_relaxed__1_relaxed.cif,-0.0013854802,-0.0275991565133853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy8CoBi5Te_gen_3055_relaxed__1_relaxed.cif,-0.68967175,Dy8CoBi5Te_gen_3055_relaxed__1,3.5714285714285716,2.638026473231341
CrystalLLM-no-sg,formula_Dy4(Bi3Rh)3_gen_3567_relaxed__1_relaxed.cif,-0.0013719834,-0.785766253996275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4(Bi3Rh)3_gen_3567_relaxed__1_relaxed.cif,-0.5526328,Dy4(Bi3Rh)3_gen_3567_relaxed__1,5.0,2.560381915956203
CrystalLLM-no-sg,formula_CsCdSb_gen_10266_relaxed__1_relaxed.cif,0.005810678,-2.0297349846468147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCdSb_gen_10266_relaxed__1_relaxed.cif,-0.30373418,CsCdSb_gen_10266_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Cs2V2Ag3Se8_gen_10970_relaxed__1_relaxed.cif,0.99965036,-0.1722343164278262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2V2Ag3Se8_gen_10970_relaxed__1_relaxed.cif,-0.8211976,Cs2V2Ag3Se8_gen_10970_relaxed__1,2.933333333333333,1.6110727964792764
CrystalLLM-no-sg,formula_Dy4SnBiTe2_gen_2784_relaxed__1_relaxed.cif,-0.00074826926,-0.4268873375932412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4SnBiTe2_gen_2784_relaxed__1_relaxed.cif,-1.3613098,Dy4SnBiTe2_gen_2784_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Er11In5Ir4_gen_1360_relaxed__1_relaxed.cif,0.00064921007,-1.1249309365509537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er11In5Ir4_gen_1360_relaxed__1_relaxed.cif,-0.6510256,Er11In5Ir4_gen_1360_relaxed__1,3.3125,1.6476782908080085
CrystalLLM-no-sg,formula_Cs7KTl8_gen_2323_relaxed__1_relaxed.cif,-0.0012396015,-0.9179177540480354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs7KTl8_gen_2323_relaxed__1_relaxed.cif,-0.09382659,Cs7KTl8_gen_2323_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Dy3(ScGa2)2_gen_88_relaxed__1_relaxed.cif,-0.0008652136,-0.0100504152110607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3(ScGa2)2_gen_88_relaxed__1_relaxed.cif,-0.6380093,Dy3(ScGa2)2_gen_88_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_Dy2HgIr_gen_7491_relaxed__1_relaxed.cif,-0.0003687702,-2.6396593296482904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2HgIr_gen_7491_relaxed__1_relaxed.cif,-0.33285922,Dy2HgIr_gen_7491_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Cs2TiPbI6_gen_7272_relaxed__1_relaxed.cif,0.9987862,-0.4738788042271985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TiPbI6_gen_7272_relaxed__1_relaxed.cif,-1.0927379,Cs2TiPbI6_gen_7272_relaxed__1,2.625,1.2183492931011204
CrystalLLM-no-sg,formula_CsK3(PtO2)2_gen_1390_relaxed__1_relaxed.cif,-0.0007770024,-2.865733996048874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK3(PtO2)2_gen_1390_relaxed__1_relaxed.cif,-1.2038699,CsK3(PtO2)2_gen_1390_relaxed__1,3.6,1.7435595774162695
CrystalLLM-no-sg,formula_Dy2PCl2_gen_10025_relaxed__1_relaxed.cif,0.00594284,-5.971009056645448e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2PCl2_gen_10025_relaxed__1_relaxed.cif,-2.1943707,Dy2PCl2_gen_10025_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_CuAsS3Br_gen_8429_relaxed__1_relaxed.cif,1.0071434,-1.2312871425614402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAsS3Br_gen_8429_relaxed__1_relaxed.cif,-0.3787728,CuAsS3Br_gen_8429_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_DyZnSe2_gen_10297_relaxed__1_relaxed.cif,0.9993392,-1.9495367687119696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyZnSe2_gen_10297_relaxed__1_relaxed.cif,-1.312258,DyZnSe2_gen_10297_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_Cs3Tl3(AsO4)2_gen_4839_relaxed__1_relaxed.cif,0.9986577,-10.675650944011796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Tl3(AsO4)2_gen_4839_relaxed__1_relaxed.cif,-0.85437346,Cs3Tl3(AsO4)2_gen_4839_relaxed__1,3.0,3.541956316141483
CrystalLLM-no-sg,formula_DyZnCuGe2_gen_3032_relaxed__1_relaxed.cif,-0.00080326945,-0.5092523032623592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyZnCuGe2_gen_3032_relaxed__1_relaxed.cif,-0.4669177,DyZnCuGe2_gen_3032_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Cs3K3Rb2Na_gen_10386_relaxed__1_relaxed.cif,-0.0013787486,-0.0143892628034128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3K3Rb2Na_gen_10386_relaxed__1_relaxed.cif,-0.05969794,Cs3K3Rb2Na_gen_10386_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsErZnSe3_gen_10673_relaxed__1_relaxed.cif,0.9997022,-8.768702392020877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsErZnSe3_gen_10673_relaxed__1_relaxed.cif,-1.5982533,CsErZnSe3_gen_10673_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-no-sg,formula_CsCdBi_gen_44_relaxed__1_relaxed.cif,-0.0009125173,-0.7042532206730777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCdBi_gen_44_relaxed__1_relaxed.cif,-0.27120128,CsCdBi_gen_44_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Cs2WI6_gen_5070_relaxed__1_relaxed.cif,0.99699223,-0.271545419905026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2WI6_gen_5070_relaxed__1_relaxed.cif,-0.90754044,Cs2WI6_gen_5070_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_DyYSc_gen_5277_relaxed__1_relaxed.cif,-0.0011761822,-0.1261609401486307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyYSc_gen_5277_relaxed__1_relaxed.cif,0.029869497,DyYSc_gen_5277_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_Cs6K2AuBr_gen_8399_relaxed__1_relaxed.cif,0.99903107,-0.4468738255894917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs6K2AuBr_gen_8399_relaxed__1_relaxed.cif,-1.4197536,Cs6K2AuBr_gen_8399_relaxed__1,4.25,1.8540496217739157
CrystalLLM-no-sg,formula_CsBiPbAu2_gen_7599_relaxed__1_relaxed.cif,0.00046407804,-1.205864187982395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBiPbAu2_gen_7599_relaxed__1_relaxed.cif,-0.15186971,CsBiPbAu2_gen_7599_relaxed__1,3.6,2.332380757938121
CrystalLLM-no-sg,formula_DyLuNiRh_gen_6670_relaxed__1_relaxed.cif,-0.0010847896,-2.854972469904103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyLuNiRh_gen_6670_relaxed__1_relaxed.cif,0.5975225,DyLuNiRh_gen_6670_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Cs3In3I8_gen_4144_relaxed__1_relaxed.cif,0.99743795,-0.2504386972371973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3In3I8_gen_4144_relaxed__1_relaxed.cif,-0.9010148,Cs3In3I8_gen_4144_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Dy2Si3Ag4_gen_142_relaxed__1_relaxed.cif,-0.0010265335,-2.461509963527106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Si3Ag4_gen_142_relaxed__1_relaxed.cif,-0.40504438,Dy2Si3Ag4_gen_142_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Dy2Al2(BIr)3_gen_11578_relaxed__1_relaxed.cif,0.0008665845,-3.452588040366716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Al2(BIr)3_gen_11578_relaxed__1_relaxed.cif,-0.78211653,Dy2Al2(BIr)3_gen_11578_relaxed__1,5.8,3.6551333764994136
CrystalLLM-no-sg,formula_CsCuAgBr3_gen_300_relaxed__1_relaxed.cif,1.000898,-0.3060552041524267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCuAgBr3_gen_300_relaxed__1_relaxed.cif,-0.7313849,CsCuAgBr3_gen_300_relaxed__1,4.142857142857143,2.747912008810192
CrystalLLM-no-sg,formula_Cs2NaHgTe2_gen_8322_relaxed__1_relaxed.cif,0.950148,-1.5005122278576046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2NaHgTe2_gen_8322_relaxed__1_relaxed.cif,-0.8184835,Cs2NaHgTe2_gen_8322_relaxed__1,4.5,4.527692569068709
CrystalLLM-no-sg,formula_Cs2NaHgF4_gen_2729_relaxed__1_relaxed.cif,1.0013267,-2.283022123284715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2NaHgF4_gen_2729_relaxed__1_relaxed.cif,-2.5706048,Cs2NaHgF4_gen_2729_relaxed__1,3.5,2.8722813232690143
CrystalLLM-no-sg,formula_Cs2Na(AgI3)2_gen_10274_relaxed__1_relaxed.cif,0.998886,-1.023193648255976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na(AgI3)2_gen_10274_relaxed__1_relaxed.cif,-1.0051214,Cs2Na(AgI3)2_gen_10274_relaxed__1,4.363636363636363,1.4937887931959075
CrystalLLM-no-sg,formula_Cs2RbF7_gen_3881_relaxed__1_relaxed.cif,1.000368,-5.888970578128771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2RbF7_gen_3881_relaxed__1_relaxed.cif,-1.005146,Cs2RbF7_gen_3881_relaxed__1,3.272727272727273,1.28564869306645
CrystalLLM-no-sg,formula_Cs2MnAgBr5_gen_3247_relaxed__1_relaxed.cif,0.9981518,-1.4825111100207382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2MnAgBr5_gen_3247_relaxed__1_relaxed.cif,-1.3301682,Cs2MnAgBr5_gen_3247_relaxed__1,1.6,1.2
CrystalLLM-no-sg,formula_Cs4Au2Se_gen_3352_relaxed__1_relaxed.cif,0.9970629,-0.2501498670983377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4Au2Se_gen_3352_relaxed__1_relaxed.cif,-0.9944079,Cs4Au2Se_gen_3352_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_CsCaTmI6_gen_6860_relaxed__1_relaxed.cif,1.0002661,-0.5083044288035531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCaTmI6_gen_6860_relaxed__1_relaxed.cif,-1.618256,CsCaTmI6_gen_6860_relaxed__1,4.0,1.3333333333333333
CrystalLLM-no-sg,formula_CsAlHgCl6_gen_10270_relaxed__1_relaxed.cif,1.00088,-2.822604951551982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAlHgCl6_gen_10270_relaxed__1_relaxed.cif,-1.6946566,CsAlHgCl6_gen_10270_relaxed__1,1.4444444444444444,1.2570787221094177
CrystalLLM-no-sg,formula_CsTl2InF6_gen_3022_relaxed__1_relaxed.cif,0.00058475137,-6.604040899493102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl2InF6_gen_3022_relaxed__1_relaxed.cif,-1.9661566,CsTl2InF6_gen_3022_relaxed__1,3.0,3.0659419433511785
CrystalLLM-no-sg,formula_Cs3La(DyTe3)2_gen_2114_relaxed__1_relaxed.cif,0.99939406,-0.1017706883936559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3La(DyTe3)2_gen_2114_relaxed__1_relaxed.cif,-1.6748427,Cs3La(DyTe3)2_gen_2114_relaxed__1,3.6666666666666665,3.3499585403736303
CrystalLLM-no-sg,formula_Dy6SnPd2_gen_4082_relaxed__1_relaxed.cif,-0.00027258322,-0.8678610019589168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6SnPd2_gen_4082_relaxed__1_relaxed.cif,-0.7227535,Dy6SnPd2_gen_4082_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Dy7Ru5_gen_6834_relaxed__1_relaxed.cif,-0.0005957559,-0.909547098301754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy7Ru5_gen_6834_relaxed__1_relaxed.cif,-0.1777421,Dy7Ru5_gen_6834_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cs2Pd(ICl)3_gen_5031_relaxed__1_relaxed.cif,1.0002182,-2.300201686308762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Pd(ICl)3_gen_5031_relaxed__1_relaxed.cif,-0.97998846,Cs2Pd(ICl)3_gen_5031_relaxed__1,2.6666666666666665,2.4944382578492945
CrystalLLM-no-sg,formula_Cu5Si2Pt13_gen_4864_relaxed__1_relaxed.cif,-0.0013178885,-2.857061687026345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu5Si2Pt13_gen_4864_relaxed__1_relaxed.cif,-0.115646064,Cu5Si2Pt13_gen_4864_relaxed__1,3.6,2.961981318869742
CrystalLLM-no-sg,formula_Dy7(OsRu)2_gen_2650_relaxed__1_relaxed.cif,-0.00038393587,-0.2899716316227217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy7(OsRu)2_gen_2650_relaxed__1_relaxed.cif,-0.3232544,Dy7(OsRu)2_gen_2650_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_DyZnAg2_gen_9695_relaxed__1_relaxed.cif,-0.0005072914,-1.1738958166418387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyZnAg2_gen_9695_relaxed__1_relaxed.cif,-0.24230886,DyZnAg2_gen_9695_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_Cu7Sn2Rh11_gen_264_relaxed__1_relaxed.cif,-0.0017070696,-3.134517142804787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu7Sn2Rh11_gen_264_relaxed__1_relaxed.cif,-0.025190935,Cu7Sn2Rh11_gen_264_relaxed__1,9.11111111111111,3.7695989897083053
CrystalLLM-no-sg,formula_Er3Ir2Ru_gen_7527_relaxed__1_relaxed.cif,0.00033640862,-1.902658003416581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Ir2Ru_gen_7527_relaxed__1_relaxed.cif,-0.56768334,Er3Ir2Ru_gen_7527_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Er3Au2_gen_3716_relaxed__1_relaxed.cif,-0.00043516606,-0.6550354246548282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Au2_gen_3716_relaxed__1_relaxed.cif,-0.74548876,Er3Au2_gen_3716_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_CuHgO2_gen_11760_relaxed__1_relaxed.cif,-0.004315559,-0.7871314588001779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuHgO2_gen_11760_relaxed__1_relaxed.cif,-0.7625203,CuHgO2_gen_11760_relaxed__1,3.0,0.7071067811865476
CrystalLLM-no-sg,formula_Dy8Ge2Pb_gen_10392_relaxed__1_relaxed.cif,-0.00087333843,-1.7948874929597087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy8Ge2Pb_gen_10392_relaxed__1_relaxed.cif,-0.09401942,Dy8Ge2Pb_gen_10392_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_CsTl2CuCl8_gen_8954_relaxed__1_relaxed.cif,0.0011500828,-4.511255472195597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl2CuCl8_gen_8954_relaxed__1_relaxed.cif,-0.8838327,CsTl2CuCl8_gen_8954_relaxed__1,2.4,2.8000000000000003
CrystalLLM-no-sg,formula_CsTa2Hg(CS)2_gen_10740_relaxed__1_relaxed.cif,0.0002946183,-0.0912443759964967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTa2Hg(CS)2_gen_10740_relaxed__1_relaxed.cif,0.36416724,CsTa2Hg(CS)2_gen_10740_relaxed__1,5.0,3.3166247903554
CrystalLLM-no-sg,formula_Cu2Pd2Au_gen_2413_relaxed__1_relaxed.cif,-0.0005837716,-1.010135839285163e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2Pd2Au_gen_2413_relaxed__1_relaxed.cif,-0.09912583,Cu2Pd2Au_gen_2413_relaxed__1,7.2,1.5999999999999999
CrystalLLM-no-sg,formula_CsCuAsBr6_gen_9310_relaxed__1_relaxed.cif,0.9986646,-1.6572669311695536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCuAsBr6_gen_9310_relaxed__1_relaxed.cif,-0.8404622,CsCuAsBr6_gen_9310_relaxed__1,2.2222222222222223,2.249828525701843
CrystalLLM-no-sg,formula_CsZnSbI6_gen_3293_relaxed__1_relaxed.cif,0.99900866,-0.1977391336695217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsZnSbI6_gen_3293_relaxed__1_relaxed.cif,-0.9190357,CsZnSbI6_gen_3293_relaxed__1,1.7777777777777777,0.9162456945817024
CrystalLLM-no-sg,formula_Cs2SrCl4_gen_10795_relaxed__1_relaxed.cif,1.002548,-1.40804236253923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2SrCl4_gen_10795_relaxed__1_relaxed.cif,-2.3548086,Cs2SrCl4_gen_10795_relaxed__1,5.142857142857143,1.2453996981544784
CrystalLLM-no-sg,formula_CsNa2PdBr8_gen_10185_relaxed__1_relaxed.cif,-0.0026628412,-3.3340154524256933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa2PdBr8_gen_10185_relaxed__1_relaxed.cif,-0.5570576,CsNa2PdBr8_gen_10185_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Er2Ru2C3_gen_4997_relaxed__1_relaxed.cif,-0.0005865544,-3.955950530293322e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Ru2C3_gen_4997_relaxed__1_relaxed.cif,-0.19859852,Er2Ru2C3_gen_4997_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_Cs3(HgAu2)2_gen_11840_relaxed__1_relaxed.cif,-0.0023457967,-0.3780813228283094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3(HgAu2)2_gen_11840_relaxed__1_relaxed.cif,-0.32046497,Cs3(HgAu2)2_gen_11840_relaxed__1,2.8333333333333335,1.674979270186815
CrystalLLM-no-sg,formula_Cs4KRb3Ag_gen_10311_relaxed__1_relaxed.cif,-0.00059737265,-1.1512238414598257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4KRb3Ag_gen_10311_relaxed__1_relaxed.cif,0.27040082,Cs4KRb3Ag_gen_10311_relaxed__1,5.555555555555555,3.02254900194121
CrystalLLM-no-sg,formula_Er13Sc3_gen_5024_relaxed__1_relaxed.cif,-0.0013877787,-0.3844569784204902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er13Sc3_gen_5024_relaxed__1_relaxed.cif,0.0062687397,Er13Sc3_gen_5024_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsZnSn_gen_3921_relaxed__1_relaxed.cif,0.9954815,-6.092704330867847e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsZnSn_gen_3921_relaxed__1_relaxed.cif,-0.17026465,CsZnSn_gen_3921_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_DyLuRu4_gen_10527_relaxed__1_relaxed.cif,-0.0012122318,-1.4114734185406793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyLuRu4_gen_10527_relaxed__1_relaxed.cif,-0.2522046,DyLuRu4_gen_10527_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-no-sg,formula_Cs2TbO3_gen_342_relaxed__1_relaxed.cif,-0.0013082772,-4.412025572315378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TbO3_gen_342_relaxed__1_relaxed.cif,-2.0158048,Cs2TbO3_gen_342_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_Dy3Ga3Ge2Pt_gen_196_relaxed__1_relaxed.cif,-0.00047673285,1.0299356734120141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Ga3Ge2Pt_gen_196_relaxed__1_relaxed.cif,-0.8727406,Dy3Ga3Ge2Pt_gen_196_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Cs3Rb3TbYBr12_gen_4829_relaxed__1_relaxed.cif,0.9965482,-1.006503518062496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Rb3TbYBr12_gen_4829_relaxed__1_relaxed.cif,-0.77232325,Cs3Rb3TbYBr12_gen_4829_relaxed__1,2.16,1.7362027531368567
CrystalLLM-no-sg,formula_Dy2HoErSe6_gen_5232_relaxed__1_relaxed.cif,1.0000829,-4.7295322260336686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2HoErSe6_gen_5232_relaxed__1_relaxed.cif,-2.0982537,Dy2HoErSe6_gen_5232_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_CsRbAu3_gen_1303_relaxed__1_relaxed.cif,-0.0014684722,-1.15741186972044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbAu3_gen_1303_relaxed__1_relaxed.cif,-0.07261495,CsRbAu3_gen_1303_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Dy(MnC)2_gen_2871_relaxed__1_relaxed.cif,-0.0024549738,-8.225923303735017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(MnC)2_gen_2871_relaxed__1_relaxed.cif,0.84153426,Dy(MnC)2_gen_2871_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_Dy8CoHg2_gen_1835_relaxed__1_relaxed.cif,-0.0009231791,-1.5616576041449437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy8CoHg2_gen_1835_relaxed__1_relaxed.cif,-0.26586887,Dy8CoHg2_gen_1835_relaxed__1,3.6363636363636362,0.48104569292083466
CrystalLLM-no-sg,formula_Dy2AlRu2_gen_3663_relaxed__1_relaxed.cif,-0.0015582405,-2.437952853020261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2AlRu2_gen_3663_relaxed__1_relaxed.cif,-0.4057806,Dy2AlRu2_gen_3663_relaxed__1,2.8,0.9797958971132713
CrystalLLM-no-sg,formula_Cs5SbAs3I11_gen_3041_relaxed__1_relaxed.cif,0.99797547,-0.0569196441524531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5SbAs3I11_gen_3041_relaxed__1_relaxed.cif,-0.97844553,Cs5SbAs3I11_gen_3041_relaxed__1,2.2,1.2489995996796794
CrystalLLM-no-sg,formula_DyAsPt_gen_4689_relaxed__1_relaxed.cif,-0.0017446727,-8.306146003475501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAsPt_gen_4689_relaxed__1_relaxed.cif,-1.2327843,DyAsPt_gen_4689_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs2TlPdI6_gen_7624_relaxed__1_relaxed.cif,0.9994713,-0.1436891320977505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TlPdI6_gen_7624_relaxed__1_relaxed.cif,-0.9109001,Cs2TlPdI6_gen_7624_relaxed__1,1.7777777777777777,1.227262335243029
CrystalLLM-no-sg,formula_Dy6Bi2Rh_gen_5882_relaxed__1_relaxed.cif,-0.0011072941,-5.334152504548478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6Bi2Rh_gen_5882_relaxed__1_relaxed.cif,-0.6539973,Dy6Bi2Rh_gen_5882_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_CsBi(AsO4)2_gen_6993_relaxed__1_relaxed.cif,0.9994719,-0.0081973393901303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBi(AsO4)2_gen_6993_relaxed__1_relaxed.cif,-1.7401106,CsBi(AsO4)2_gen_6993_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_CsTlCuBr4_gen_6015_relaxed__1_relaxed.cif,0.9976592,-0.1774209815841339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlCuBr4_gen_6015_relaxed__1_relaxed.cif,-0.92163026,CsTlCuBr4_gen_6015_relaxed__1,2.6666666666666665,2.6246692913372707
CrystalLLM-no-sg,formula_Dy4CSeS2_gen_686_relaxed__1_relaxed.cif,0.009883508,-0.7510001096242008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4CSeS2_gen_686_relaxed__1_relaxed.cif,-1.4531605,Dy4CSeS2_gen_686_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_CsCdTe_gen_9866_relaxed__1_relaxed.cif,0.9958942,-0.8905988177950499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCdTe_gen_9866_relaxed__1_relaxed.cif,-0.77658296,CsCdTe_gen_9866_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cu2Ir2Pd5S11_gen_1452_relaxed__1_relaxed.cif,0.9999573,-3.780686471206392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2Ir2Pd5S11_gen_1452_relaxed__1_relaxed.cif,-0.69156706,Cu2Ir2Pd5S11_gen_1452_relaxed__1,2.888888888888889,0.8089010988089465
CrystalLLM-no-sg,formula_DyTm2Ru_gen_4876_relaxed__1_relaxed.cif,5.4378062e-05,-2.206033152973112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTm2Ru_gen_4876_relaxed__1_relaxed.cif,-0.31527263,DyTm2Ru_gen_4876_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Dy(AlPd)2_gen_2309_relaxed__1_relaxed.cif,-0.00012621284,-9.962861720252653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(AlPd)2_gen_2309_relaxed__1_relaxed.cif,-0.88782096,Dy(AlPd)2_gen_2309_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_DyNi4Ge3_gen_6686_relaxed__1_relaxed.cif,0.00052054226,-3.462418030797957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyNi4Ge3_gen_6686_relaxed__1_relaxed.cif,-0.17207089,DyNi4Ge3_gen_6686_relaxed__1,5.833333333333333,5.112620550059322
CrystalLLM-no-sg,formula_CsTlPtPb_gen_5441_relaxed__1_relaxed.cif,-0.0008095056,-1.904287000337057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlPtPb_gen_5441_relaxed__1_relaxed.cif,0.24206144,CsTlPtPb_gen_5441_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Cs5Li2(AsPb)2_gen_5015_relaxed__1_relaxed.cif,-0.00022889301,-4.3252088383364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5Li2(AsPb)2_gen_5015_relaxed__1_relaxed.cif,-0.26957527,Cs5Li2(AsPb)2_gen_5015_relaxed__1,4.6,3.6386810797320503
CrystalLLM-no-sg,formula_Dy5HoTm3_gen_4556_relaxed__1_relaxed.cif,-0.00079613924,-0.9683165415448098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5HoTm3_gen_4556_relaxed__1_relaxed.cif,0.042115062,Dy5HoTm3_gen_4556_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Cs2RbSrBr5_gen_4114_relaxed__1_relaxed.cif,-0.0017592497,-2.0049121285535474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2RbSrBr5_gen_4114_relaxed__1_relaxed.cif,-0.9895967,Cs2RbSrBr5_gen_4114_relaxed__1,7.2727272727272725,0.44536177141512334
CrystalLLM-no-sg,formula_CsLiZnF4_gen_9551_relaxed__1_relaxed.cif,1.000788,-5.071688870089222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsLiZnF4_gen_9551_relaxed__1_relaxed.cif,-2.7937567,CsLiZnF4_gen_9551_relaxed__1,3.4285714285714284,2.060315014550851
CrystalLLM-no-sg,formula_Er2CoSi_gen_6863_relaxed__1_relaxed.cif,0.0003367886,-1.5734137680019769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2CoSi_gen_6863_relaxed__1_relaxed.cif,-0.54017586,Er2CoSi_gen_6863_relaxed__1,4.25,3.2691742076555053
CrystalLLM-no-sg,formula_Dy5Cd3Rh4_gen_8595_relaxed__1_relaxed.cif,-0.0010101497,-1.4373093331103055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5Cd3Rh4_gen_8595_relaxed__1_relaxed.cif,-0.56136525,Dy5Cd3Rh4_gen_8595_relaxed__1,3.6153846153846154,2.131754840084772
CrystalLLM-no-sg,formula_Er3Ge2_gen_11926_relaxed__1_relaxed.cif,-0.0008106679,-8.52463707519578e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Ge2_gen_11926_relaxed__1_relaxed.cif,-0.80333114,Er3Ge2_gen_11926_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Dy4Y4Tl_gen_6811_relaxed__1_relaxed.cif,-0.0008890256,-1.9024238564601177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4Y4Tl_gen_6811_relaxed__1_relaxed.cif,-0.032988667,Dy4Y4Tl_gen_6811_relaxed__1,8.5,1.7320508075688772
CrystalLLM-no-sg,formula_Cs2Mg3CdHgS3_gen_5494_relaxed__1_relaxed.cif,1.0004485,-0.0793501741939128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Mg3CdHgS3_gen_5494_relaxed__1_relaxed.cif,-1.3494023,Cs2Mg3CdHgS3_gen_5494_relaxed__1,3.6666666666666665,1.0274023338281628
CrystalLLM-no-sg,formula_Cu4HgTe2_gen_3719_relaxed__1_relaxed.cif,-0.0010499246,-1.6760505076337864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu4HgTe2_gen_3719_relaxed__1_relaxed.cif,0.02447711,Cu4HgTe2_gen_3719_relaxed__1,3.142857142857143,1.6413036132965795
CrystalLLM-no-sg,formula_Cs2Sr3LiTi3O7_gen_5395_relaxed__1_relaxed.cif,-0.0010163076,-5.041381852083508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Sr3LiTi3O7_gen_5395_relaxed__1_relaxed.cif,-1.861032,Cs2Sr3LiTi3O7_gen_5395_relaxed__1,2.526315789473684,1.4642555519203744
CrystalLLM-no-sg,formula_Dy2AgF7_gen_6480_relaxed__1_relaxed.cif,0.004892405,-8.844563024868757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2AgF7_gen_6480_relaxed__1_relaxed.cif,-3.5645962,Dy2AgF7_gen_6480_relaxed__1,4.0,1.2649110640673518
CrystalLLM-no-sg,formula_Cs3HgPd2Br9_gen_6716_relaxed__1_relaxed.cif,0.041531112,-0.7300969067983083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3HgPd2Br9_gen_6716_relaxed__1_relaxed.cif,-1.1586496,Cs3HgPd2Br9_gen_6716_relaxed__1,2.8333333333333335,2.1147629234082537
CrystalLLM-no-sg,formula_Er2Ga6Co_gen_3452_relaxed__1_relaxed.cif,-0.001034759,-6.7231674515271e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Ga6Co_gen_3452_relaxed__1_relaxed.cif,-0.5086136,Er2Ga6Co_gen_3452_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_Cs3BiAu2_gen_3799_relaxed__1_relaxed.cif,0.00076009706,-0.2221277810020452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3BiAu2_gen_3799_relaxed__1_relaxed.cif,-0.39954197,Cs3BiAu2_gen_3799_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_CsAuSCl_gen_8291_relaxed__1_relaxed.cif,0.99837506,-3.778390701216424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAuSCl_gen_8291_relaxed__1_relaxed.cif,-0.63745445,CsAuSCl_gen_8291_relaxed__1,4.75,0.82915619758885
CrystalLLM-no-sg,formula_Er4Al2AgOs3_gen_77_relaxed__1_relaxed.cif,0.00035659224,-3.315907045753031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er4Al2AgOs3_gen_77_relaxed__1_relaxed.cif,-0.30425206,Er4Al2AgOs3_gen_77_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_CuGe3(AsP)2_gen_5002_relaxed__1_relaxed.cif,0.0013310313,-0.5056675132155977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuGe3(AsP)2_gen_5002_relaxed__1_relaxed.cif,0.15768465,CuGe3(AsP)2_gen_5002_relaxed__1,4.75,0.82915619758885
CrystalLLM-no-sg,formula_CsRb4I5_gen_3996_relaxed__1_relaxed.cif,1.0042301,-0.0391471928094604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb4I5_gen_3996_relaxed__1_relaxed.cif,-1.0914735,CsRb4I5_gen_3996_relaxed__1,2.4,2.8
CrystalLLM-no-sg,formula_CsDyS2_gen_8908_relaxed__1_relaxed.cif,0.9911505,-5.53688079854077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsDyS2_gen_8908_relaxed__1_relaxed.cif,-1.8734908,CsDyS2_gen_8908_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CuAg2(SnSe2)3_gen_11459_relaxed__1_relaxed.cif,1.0008209,-0.0636893311632583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAg2(SnSe2)3_gen_11459_relaxed__1_relaxed.cif,-0.28175223,CuAg2(SnSe2)3_gen_11459_relaxed__1,3.5454545454545454,0.7820295697311479
CrystalLLM-no-sg,formula_Cs2Sr(BeSe2)2_gen_11815_relaxed__1_relaxed.cif,0.9951612,-0.0525976836909634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Sr(BeSe2)2_gen_11815_relaxed__1_relaxed.cif,-1.1074097,Cs2Sr(BeSe2)2_gen_11815_relaxed__1,3.3,1.6155494421403513
CrystalLLM-no-sg,formula_Cs2Rb4ErHgI8_gen_5907_relaxed__1_relaxed.cif,-0.00019684806,-2.2555787118323383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Rb4ErHgI8_gen_5907_relaxed__1_relaxed.cif,-1.2574588,Cs2Rb4ErHgI8_gen_5907_relaxed__1,2.933333333333333,2.6699979192667715
CrystalLLM-no-sg,formula_CsRbP3S7_gen_7084_relaxed__1_relaxed.cif,1.0003928,-0.2806978915030475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbP3S7_gen_7084_relaxed__1_relaxed.cif,-0.9678385,CsRbP3S7_gen_7084_relaxed__1,2.4,1.6248076809271923
CrystalLLM-no-sg,formula_Cs2TeBr6_gen_10483_relaxed__1_relaxed.cif,0.99752223,-3.829068490552753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TeBr6_gen_10483_relaxed__1_relaxed.cif,-1.5432276,Cs2TeBr6_gen_10483_relaxed__1,2.1818181818181817,1.526623238522424
CrystalLLM-no-sg,formula_Dy3Se_gen_2708_relaxed__1_relaxed.cif,-0.001396127,-2.392273789441113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Se_gen_2708_relaxed__1_relaxed.cif,-0.7320876,Dy3Se_gen_2708_relaxed__1,6.0,3.0
CrystalLLM-no-sg,formula_DyYPtAu_gen_1637_relaxed__1_relaxed.cif,-0.0014781393,-2.3829286529083977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyYPtAu_gen_1637_relaxed__1_relaxed.cif,-0.7378882,DyYPtAu_gen_1637_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_CsH3PbCl7_gen_1043_relaxed__1_relaxed.cif,1.0007617,-25.13922126041601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsH3PbCl7_gen_1043_relaxed__1_relaxed.cif,-1.1665208,CsH3PbCl7_gen_1043_relaxed__1,2.0,1.9039432764659772
CrystalLLM-no-sg,formula_CsInGaAu_gen_11540_relaxed__1_relaxed.cif,-0.0012520142,-0.1883834815154171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsInGaAu_gen_11540_relaxed__1_relaxed.cif,-0.30670434,CsInGaAu_gen_11540_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs6AuOF_gen_6523_relaxed__1_relaxed.cif,-0.0034357458,-0.0050763011551429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs6AuOF_gen_6523_relaxed__1_relaxed.cif,-0.8628304,Cs6AuOF_gen_6523_relaxed__1,4.5,7.54983443527075
CrystalLLM-no-sg,formula_CsPb2Cl_gen_2441_relaxed__1_relaxed.cif,6.7315996e-05,-1.00070389233827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPb2Cl_gen_2441_relaxed__1_relaxed.cif,-1.1833354,CsPb2Cl_gen_2441_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_CsNaCl3_gen_11316_relaxed__1_relaxed.cif,1.0004563,-0.6779605446893326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNaCl3_gen_11316_relaxed__1_relaxed.cif,-1.9337099,CsNaCl3_gen_11316_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_CsCe2F8_gen_11537_relaxed__1_relaxed.cif,0.99906707,-1.9013266419258763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCe2F8_gen_11537_relaxed__1_relaxed.cif,-3.8596745,CsCe2F8_gen_11537_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Cs2Na5Tl2_gen_5680_relaxed__1_relaxed.cif,-0.0026598573,-0.6438809044304606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na5Tl2_gen_5680_relaxed__1_relaxed.cif,-0.00618951,Cs2Na5Tl2_gen_5680_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Cs3Re(ClF3)2_gen_5889_relaxed__1_relaxed.cif,0.9996681,-2.9179727572170216e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Re(ClF3)2_gen_5889_relaxed__1_relaxed.cif,-2.659495,Cs3Re(ClF3)2_gen_5889_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_CsPtO3_gen_3460_relaxed__1_relaxed.cif,0.99673295,-1.1489560437123312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPtO3_gen_3460_relaxed__1_relaxed.cif,-0.89965403,CsPtO3_gen_3460_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_CsTl3Hg_gen_8368_relaxed__1_relaxed.cif,0.00030283257,7.249627032674987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl3Hg_gen_8368_relaxed__1_relaxed.cif,-0.13420595,CsTl3Hg_gen_8368_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Cu2SiNi_gen_5898_relaxed__1_relaxed.cif,-0.0004742518,-1.1340496218889374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2SiNi_gen_5898_relaxed__1_relaxed.cif,-0.0066428334,Cu2SiNi_gen_5898_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs3Er2BiTe6_gen_18_relaxed__1_relaxed.cif,1.0010271,-1.212141325240339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Er2BiTe6_gen_18_relaxed__1_relaxed.cif,-1.3689253,Cs3Er2BiTe6_gen_18_relaxed__1,3.6666666666666665,3.3499585403736303
CrystalLLM-no-sg,formula_CuPt_gen_388_relaxed__1_relaxed.cif,-0.0010803714,-5.789003627897572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPt_gen_388_relaxed__1_relaxed.cif,-0.19900328,CuPt_gen_388_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsK3Hg8_gen_4080_relaxed__1_relaxed.cif,-0.0018318892,-0.4817703304897528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK3Hg8_gen_4080_relaxed__1_relaxed.cif,-0.2992518,CsK3Hg8_gen_4080_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Er2ZnIn2_gen_5713_relaxed__1_relaxed.cif,-0.0007110387,-0.6843507270429287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2ZnIn2_gen_5713_relaxed__1_relaxed.cif,-0.3956291,Er2ZnIn2_gen_5713_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_Er2TlCo2_gen_1936_relaxed__1_relaxed.cif,-0.0005881302,-2.268731758884811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2TlCo2_gen_1936_relaxed__1_relaxed.cif,-0.1214094,Er2TlCo2_gen_1936_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_DyCuB2Ir_gen_10811_relaxed__1_relaxed.cif,0.00024485216,-7.495218899096233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCuB2Ir_gen_10811_relaxed__1_relaxed.cif,0.47126397,DyCuB2Ir_gen_10811_relaxed__1,4.571428571428571,4.16986271980755
CrystalLLM-no-sg,formula_Er2Ni4Ge3Ir_gen_3744_relaxed__1_relaxed.cif,-0.00072878227,-2.3198341724271367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Ni4Ge3Ir_gen_3744_relaxed__1_relaxed.cif,-0.47702336,Er2Ni4Ge3Ir_gen_3744_relaxed__1,6.4,1.4966629547095764
CrystalLLM-no-sg,formula_Cs2NdSmO4_gen_1081_relaxed__1_relaxed.cif,0.0015848354,-4.831629184908629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2NdSmO4_gen_1081_relaxed__1_relaxed.cif,-2.7111661,Cs2NdSmO4_gen_1081_relaxed__1,2.75,1.6393596310755
CrystalLLM-no-sg,formula_CsRbVS3_gen_5280_relaxed__1_relaxed.cif,0.9967061,-0.1159451551100248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbVS3_gen_5280_relaxed__1_relaxed.cif,-1.4561353,CsRbVS3_gen_5280_relaxed__1,2.6666666666666665,1.8856180831641267
CrystalLLM-no-sg,formula_Cs2Sr3Cl8_gen_8784_relaxed__1_relaxed.cif,1.0015044,-3.4261908766423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Sr3Cl8_gen_8784_relaxed__1_relaxed.cif,-2.475515,Cs2Sr3Cl8_gen_8784_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_Dy5Y2Cu3_gen_2911_relaxed__1_relaxed.cif,0.0008850917,-1.1617128618539296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5Y2Cu3_gen_2911_relaxed__1_relaxed.cif,-0.20973262,Dy5Y2Cu3_gen_2911_relaxed__1,4.3076923076923075,2.1620722034700304
CrystalLLM-no-sg,formula_Dy2OsRuC_gen_74_relaxed__1_relaxed.cif,4.97289e-05,-8.236817489732646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2OsRuC_gen_74_relaxed__1_relaxed.cif,-0.08158655,Dy2OsRuC_gen_74_relaxed__1,7.6,3.1368774282716245
CrystalLLM-no-sg,formula_Er2Ga3CoPt4_gen_7515_relaxed__1_relaxed.cif,-0.001116883,-1.44463188347706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Ga3CoPt4_gen_7515_relaxed__1_relaxed.cif,-1.0081232,Er2Ga3CoPt4_gen_7515_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsTl2Sb_gen_6032_relaxed__1_relaxed.cif,0.99736464,-0.4277361109495093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl2Sb_gen_6032_relaxed__1_relaxed.cif,-0.13800272,CsTl2Sb_gen_6032_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Cu4Pd13Pt2_gen_9229_relaxed__1_relaxed.cif,-0.00029814988,-0.325348602805214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu4Pd13Pt2_gen_9229_relaxed__1_relaxed.cif,-0.03882952,Cu4Pd13Pt2_gen_9229_relaxed__1,9.2,3.390181902690966
CrystalLLM-no-sg,formula_CuPb2F7_gen_7022_relaxed__1_relaxed.cif,1.0001523,-0.6064365831892073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPb2F7_gen_7022_relaxed__1_relaxed.cif,-2.2140265,CuPb2F7_gen_7022_relaxed__1,2.2,1.4696938456699067
CrystalLLM-no-sg,formula_CsPbF3_gen_1204_relaxed__1_relaxed.cif,1.0015837,-1.3527821753093874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPbF3_gen_1204_relaxed__1_relaxed.cif,-2.5681832,CsPbF3_gen_1204_relaxed__1,2.857142857142857,2.6954231805876008
CrystalLLM-no-sg,formula_CuPd2Au_gen_7728_relaxed__1_relaxed.cif,-0.0007584803,-1.3733523474886058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPd2Au_gen_7728_relaxed__1_relaxed.cif,-0.027616352,CuPd2Au_gen_7728_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_DyTl_gen_7786_relaxed__1_relaxed.cif,-0.0007003434,-5.73287963916894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTl_gen_7786_relaxed__1_relaxed.cif,-0.3294052,DyTl_gen_7786_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cs2Na3Tl2Hg3_gen_2510_relaxed__1_relaxed.cif,-0.0009348579,-0.1611776476774819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na3Tl2Hg3_gen_2510_relaxed__1_relaxed.cif,-0.110169634,Cs2Na3Tl2Hg3_gen_2510_relaxed__1,5.714285714285714,1.6659862556700857
CrystalLLM-no-sg,formula_Dy6Si2Ni_gen_6066_relaxed__1_relaxed.cif,-0.0011823699,-0.3581646995854058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6Si2Ni_gen_6066_relaxed__1_relaxed.cif,-0.50693095,Dy6Si2Ni_gen_6066_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Cu4NiSe3_gen_2354_relaxed__1_relaxed.cif,0.00019340962,-0.0090544878269188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu4NiSe3_gen_2354_relaxed__1_relaxed.cif,-0.28343642,Cu4NiSe3_gen_2354_relaxed__1,4.875,1.0532687216470449
CrystalLLM-no-sg,formula_Er3PdRh_gen_5287_relaxed__1_relaxed.cif,0.0002370216,3.12121855183482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3PdRh_gen_5287_relaxed__1_relaxed.cif,-0.8042463,Er3PdRh_gen_5287_relaxed__1,5.0,1.6733200530681511
CrystalLLM-no-sg,formula_CsSnBiTe3_gen_11596_relaxed__1_relaxed.cif,1.0019611,-0.0227503217597632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsSnBiTe3_gen_11596_relaxed__1_relaxed.cif,-0.7284677,CsSnBiTe3_gen_11596_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-no-sg,formula_Dy5Ho7Cd2_gen_6294_relaxed__1_relaxed.cif,-0.0006729588,-1.0753692845492189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5Ho7Cd2_gen_6294_relaxed__1_relaxed.cif,0.25742579,Dy5Ho7Cd2_gen_6294_relaxed__1,6.636363636363637,4.959338798903947
CrystalLLM-no-sg,formula_CsDy3(AgS3)2_gen_4007_relaxed__1_relaxed.cif,1.0004312,-0.067156300309002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsDy3(AgS3)2_gen_4007_relaxed__1_relaxed.cif,-1.7147869,CsDy3(AgS3)2_gen_4007_relaxed__1,3.75,1.4215601757693317
CrystalLLM-no-sg,formula_Dy3Ho4TmS8_gen_7571_relaxed__1_relaxed.cif,-0.0012528747,-9.457114769536165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Ho4TmS8_gen_7571_relaxed__1_relaxed.cif,-2.2686005,Dy3Ho4TmS8_gen_7571_relaxed__1,5.333333333333333,1.1352924243950933
CrystalLLM-no-sg,formula_Dy5YCuSe5_gen_6368_relaxed__1_relaxed.cif,-0.000997752,-0.8589102891861875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5YCuSe5_gen_6368_relaxed__1_relaxed.cif,-1.3811716,Dy5YCuSe5_gen_6368_relaxed__1,5.230769230769231,3.3547634595933116
CrystalLLM-no-sg,formula_Dy4GeP2S_gen_10722_relaxed__1_relaxed.cif,0.9966588,-1.048236131947418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4GeP2S_gen_10722_relaxed__1_relaxed.cif,-1.9036868,Dy4GeP2S_gen_10722_relaxed__1,5.6,0.6633249580710799
CrystalLLM-no-sg,formula_CsK2GaSb2_gen_3667_relaxed__1_relaxed.cif,0.998458,-1.028525383267087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK2GaSb2_gen_3667_relaxed__1_relaxed.cif,-0.4902743,CsK2GaSb2_gen_3667_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_DyGa2_gen_11705_relaxed__1_relaxed.cif,-0.0007520467,-1.1216101817415377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyGa2_gen_11705_relaxed__1_relaxed.cif,-0.63189507,DyGa2_gen_11705_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Dy6Si4N_gen_1546_relaxed__1_relaxed.cif,-0.0006565973,-5.985343850778714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6Si4N_gen_1546_relaxed__1_relaxed.cif,-0.58779293,Dy6Si4N_gen_1546_relaxed__1,3.6363636363636362,1.4937887931959075
CrystalLLM-no-sg,formula_Er2NiGe4N_gen_8006_relaxed__1_relaxed.cif,-0.00082217157,-12.468947685395737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2NiGe4N_gen_8006_relaxed__1_relaxed.cif,-0.11064325,Er2NiGe4N_gen_8006_relaxed__1,5.090909090909091,2.644189013136179
CrystalLLM-no-sg,formula_Cs3Tl3(I2Br)2_gen_1685_relaxed__1_relaxed.cif,0.99760723,-0.5947382397310479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Tl3(I2Br)2_gen_1685_relaxed__1_relaxed.cif,-1.4467952,Cs3Tl3(I2Br)2_gen_1685_relaxed__1,3.0,1.3333333333333333
CrystalLLM-no-sg,formula_Dy2YZn_gen_11893_relaxed__1_relaxed.cif,-0.0018817857,-1.1641312602833656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2YZn_gen_11893_relaxed__1_relaxed.cif,-0.17531747,Dy2YZn_gen_11893_relaxed__1,6.5,1.5
CrystalLLM-no-sg,formula_Cs5Cd3Au8_gen_3309_relaxed__1_relaxed.cif,0.09465113,-0.6851209767240866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5Cd3Au8_gen_3309_relaxed__1_relaxed.cif,-0.36082566,Cs5Cd3Au8_gen_3309_relaxed__1,3.25,1.299038105676658
CrystalLLM-no-sg,formula_Dy3Sc_gen_1739_relaxed__1_relaxed.cif,-0.0011826381,-1.281436157180608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Sc_gen_1739_relaxed__1_relaxed.cif,0.0033709407,Dy3Sc_gen_1739_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cu5Sn4_gen_277_relaxed__1_relaxed.cif,0.00065213814,-1.6712618910160733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu5Sn4_gen_277_relaxed__1_relaxed.cif,0.11631495,Cu5Sn4_gen_277_relaxed__1,6.888888888888889,1.7284832429004495
CrystalLLM-no-sg,formula_DyYHgIr_gen_3123_relaxed__1_relaxed.cif,-0.001737602,-1.451449881682347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyYHgIr_gen_3123_relaxed__1_relaxed.cif,-0.6463605,DyYHgIr_gen_3123_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs2Na3_gen_6771_relaxed__1_relaxed.cif,0.010277167,4.507476528353678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na3_gen_6771_relaxed__1_relaxed.cif,0.06928904,Cs2Na3_gen_6771_relaxed__1,7.6,4.409081537009721
CrystalLLM-no-sg,formula_Dy2Mg3Pd2_gen_7653_relaxed__1_relaxed.cif,-0.002108369,-2.125812131055025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Mg3Pd2_gen_7653_relaxed__1_relaxed.cif,-0.49210188,Dy2Mg3Pd2_gen_7653_relaxed__1,4.571428571428571,2.920721185751553
CrystalLLM-no-sg,formula_Cs3Ce2ScO6_gen_7147_relaxed__1_relaxed.cif,1.0001833,-3.1892125297552494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Ce2ScO6_gen_7147_relaxed__1_relaxed.cif,-2.8869958,Cs3Ce2ScO6_gen_7147_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_DyY2Ho_gen_5059_relaxed__1_relaxed.cif,-0.0010269992,-0.2292555735322126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY2Ho_gen_5059_relaxed__1_relaxed.cif,0.0427043,DyY2Ho_gen_5059_relaxed__1,7.2,3.6
CrystalLLM-no-sg,formula_Cs4KRbLi2F8_gen_11048_relaxed__1_relaxed.cif,0.99651134,-5.236185179347054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4KRbLi2F8_gen_11048_relaxed__1_relaxed.cif,-1.7074877,Cs4KRbLi2F8_gen_11048_relaxed__1,2.0,0.7071067811865476
CrystalLLM-no-sg,formula_Cs2RbI_gen_1352_relaxed__1_relaxed.cif,0.98843956,-7.945754446685148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2RbI_gen_1352_relaxed__1_relaxed.cif,-0.8914231,Cs2RbI_gen_1352_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsBaTl_gen_2751_relaxed__1_relaxed.cif,-0.0013858937,-0.4207663641900236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBaTl_gen_2751_relaxed__1_relaxed.cif,-0.1992882,CsBaTl_gen_2751_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_CsHg4Pb_gen_3795_relaxed__1_relaxed.cif,3.656745e-05,-0.630593464060812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHg4Pb_gen_3795_relaxed__1_relaxed.cif,-0.056629926,CsHg4Pb_gen_3795_relaxed__1,7.333333333333333,2.211083193570267
CrystalLLM-no-sg,formula_Dy2ZrI_gen_11728_relaxed__1_relaxed.cif,-0.00039636344,-4.678326197359882e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2ZrI_gen_11728_relaxed__1_relaxed.cif,-0.3672083,Dy2ZrI_gen_11728_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Er2CoMoN6_gen_2246_relaxed__1_relaxed.cif,-0.00076152757,-12.324578294664173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2CoMoN6_gen_2246_relaxed__1_relaxed.cif,-0.2510698,Er2CoMoN6_gen_2246_relaxed__1,1.8333333333333333,1.0671873729054748
CrystalLLM-no-sg,formula_Cs2O_gen_9298_relaxed__1_relaxed.cif,0.00248231,-1.2873617463177875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2O_gen_9298_relaxed__1_relaxed.cif,-0.013479188,Cs2O_gen_9298_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Er2ZrIn_gen_7456_relaxed__1_relaxed.cif,-0.00063559785,-4.528035891033668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2ZrIn_gen_7456_relaxed__1_relaxed.cif,-0.20198165,Er2ZrIn_gen_7456_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Dy4HoTmSi5Rh9_gen_8206_relaxed__1_relaxed.cif,0.000340648,-1.768026176223485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4HoTmSi5Rh9_gen_8206_relaxed__1_relaxed.cif,-1.0180813,Dy4HoTmSi5Rh9_gen_8206_relaxed__1,4.388888888888889,2.360293976249778
CrystalLLM-no-sg,formula_CsZrPdSe3_gen_9228_relaxed__1_relaxed.cif,0.99916613,-0.0230732869463435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsZrPdSe3_gen_9228_relaxed__1_relaxed.cif,-1.2809638,CsZrPdSe3_gen_9228_relaxed__1,4.5,1.9790570145063195
CrystalLLM-no-sg,formula_CsK3Sn2_gen_10844_relaxed__1_relaxed.cif,1.0004771,-0.0946269759472813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK3Sn2_gen_10844_relaxed__1_relaxed.cif,-0.12712297,CsK3Sn2_gen_10844_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_DyTiSn_gen_6879_relaxed__1_relaxed.cif,-5.945936e-05,-1.0872940754268493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTiSn_gen_6879_relaxed__1_relaxed.cif,-0.5485123,DyTiSn_gen_6879_relaxed__1,7.0,1.4142135623730951
CrystalLLM-no-sg,formula_CsHgAuF6_gen_176_relaxed__1_relaxed.cif,1.0012646,-2.492687827773463e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHgAuF6_gen_176_relaxed__1_relaxed.cif,-1.7199514,CsHgAuF6_gen_176_relaxed__1,2.0,1.8027756377319946
CrystalLLM-no-sg,formula_CsTmHgTe3_gen_3583_relaxed__1_relaxed.cif,-0.00081855804,-1.5564649057223068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTmHgTe3_gen_3583_relaxed__1_relaxed.cif,-1.1511343,CsTmHgTe3_gen_3583_relaxed__1,3.5,1.707825127659933
CrystalLLM-no-sg,formula_DyY(HoSc)2_gen_2230_relaxed__1_relaxed.cif,-0.0009935871,-1.74919014417649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY(HoSc)2_gen_2230_relaxed__1_relaxed.cif,0.05799052,DyY(HoSc)2_gen_2230_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_CsAg2Pb(AuS2)2_gen_6510_relaxed__1_relaxed.cif,0.99976075,-0.3419866343754393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAg2Pb(AuS2)2_gen_6510_relaxed__1_relaxed.cif,-0.60419625,CsAg2Pb(AuS2)2_gen_6510_relaxed__1,2.2222222222222223,1.3966450099973926
CrystalLLM-no-sg,formula_CsTlFeF6_gen_11082_relaxed__1_relaxed.cif,0.00048007444,-9.411849098951157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlFeF6_gen_11082_relaxed__1_relaxed.cif,-2.0089533,CsTlFeF6_gen_11082_relaxed__1,4.444444444444445,1.257078722109418
CrystalLLM-no-sg,formula_CsBPd_gen_7547_relaxed__1_relaxed.cif,-0.0010044463,-1.1480694810139077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBPd_gen_7547_relaxed__1_relaxed.cif,0.4449301,CsBPd_gen_7547_relaxed__1,8.0,7.0710678118654755
CrystalLLM-no-sg,formula_Cs2PtI7_gen_3481_relaxed__1_relaxed.cif,0.9973805,-0.6017418919120943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2PtI7_gen_3481_relaxed__1_relaxed.cif,-0.6818166,Cs2PtI7_gen_3481_relaxed__1,4.0,4.546060565661952
CrystalLLM-no-sg,formula_Dy(Ge2Ru3)2_gen_2266_relaxed__1_relaxed.cif,0.0004683137,-3.87887333946275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(Ge2Ru3)2_gen_2266_relaxed__1_relaxed.cif,-0.39935797,Dy(Ge2Ru3)2_gen_2266_relaxed__1,3.5555555555555554,2.7125679146074897
CrystalLLM-no-sg,formula_CsPr(GeCl4)2_gen_2016_relaxed__1_relaxed.cif,1.0003794,-0.3788223107580868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPr(GeCl4)2_gen_2016_relaxed__1_relaxed.cif,-1.8373603,CsPr(GeCl4)2_gen_2016_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_Cs4CePr3Se8_gen_8544_relaxed__1_relaxed.cif,0.0007842183,-3.713444889031854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4CePr3Se8_gen_8544_relaxed__1_relaxed.cif,-0.8373474,Cs4CePr3Se8_gen_8544_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_DyErCdAg_gen_9063_relaxed__1_relaxed.cif,-2.59839e-05,-2.405227008332728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyErCdAg_gen_9063_relaxed__1_relaxed.cif,0.49175462,DyErCdAg_gen_9063_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs3Pr2YS6_gen_3575_relaxed__1_relaxed.cif,0.99956584,-2.164738705311968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Pr2YS6_gen_3575_relaxed__1_relaxed.cif,-1.8105391,Cs3Pr2YS6_gen_3575_relaxed__1,2.727272727272727,1.4826824027545535
CrystalLLM-no-sg,formula_Dy4SbRh9_gen_887_relaxed__1_relaxed.cif,-0.0015472025,-4.524394573517043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4SbRh9_gen_887_relaxed__1_relaxed.cif,-0.63461936,Dy4SbRh9_gen_887_relaxed__1,3.7142857142857144,2.084931359903775
CrystalLLM-no-sg,formula_Cs6RbSF_gen_236_relaxed__1_relaxed.cif,0.9957061,-2.719874883757502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs6RbSF_gen_236_relaxed__1_relaxed.cif,-1.1933286,Cs6RbSF_gen_236_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_Dy3YIn2_gen_1576_relaxed__1_relaxed.cif,3.5155565e-05,-1.6094120537694367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3YIn2_gen_1576_relaxed__1_relaxed.cif,0.26450202,Dy3YIn2_gen_1576_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_Cs2RbPdF6_gen_4152_relaxed__1_relaxed.cif,1.0008365,-3.602364273589161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2RbPdF6_gen_4152_relaxed__1_relaxed.cif,-2.5925338,Cs2RbPdF6_gen_4152_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_Dy3In3Si2Pd_gen_5442_relaxed__1_relaxed.cif,-5.311519e-05,-0.0782338972948201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3In3Si2Pd_gen_5442_relaxed__1_relaxed.cif,-0.7118181,Dy3In3Si2Pd_gen_5442_relaxed__1,4.375,2.057759704144291
CrystalLLM-no-sg,formula_DyEr2(TmPd)2_gen_7743_relaxed__1_relaxed.cif,-0.00053509325,-1.3160868593003594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyEr2(TmPd)2_gen_7743_relaxed__1_relaxed.cif,-0.5119448,DyEr2(TmPd)2_gen_7743_relaxed__1,6.857142857142857,2.8996833043120627
CrystalLLM-no-sg,formula_CsRb(CuAs)2_gen_2160_relaxed__1_relaxed.cif,0.00017612055,-6.746646465779932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb(CuAs)2_gen_2160_relaxed__1_relaxed.cif,-0.3302702,CsRb(CuAs)2_gen_2160_relaxed__1,7.0,5.916079783099616
CrystalLLM-no-sg,formula_Dy(HoHg)2_gen_4117_relaxed__1_relaxed.cif,-0.0015668571,-2.6572288475683552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(HoHg)2_gen_4117_relaxed__1_relaxed.cif,-0.4124401,Dy(HoHg)2_gen_4117_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_Er3Mg3H4_gen_6192_relaxed__1_relaxed.cif,0.999109,-18.4946121091588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Mg3H4_gen_6192_relaxed__1_relaxed.cif,-0.23104542,Er3Mg3H4_gen_6192_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_DyCoSn3_gen_9139_relaxed__1_relaxed.cif,0.00018909946,-0.1078853954936384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCoSn3_gen_9139_relaxed__1_relaxed.cif,-0.390109,DyCoSn3_gen_9139_relaxed__1,3.8,2.925747767665559
CrystalLLM-no-sg,formula_Dy4InHg_gen_6239_relaxed__1_relaxed.cif,-0.00044465065,-1.0570513747835066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4InHg_gen_6239_relaxed__1_relaxed.cif,-0.38045925,Dy4InHg_gen_6239_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_DyHoNO_gen_8263_relaxed__1_relaxed.cif,0.06537282,-1.0287596221529105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHoNO_gen_8263_relaxed__1_relaxed.cif,-2.6107626,DyHoNO_gen_8263_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CsCdAs_gen_9734_relaxed__1_relaxed.cif,-0.0021945797,-1.7621699213122026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCdAs_gen_9734_relaxed__1_relaxed.cif,0.2018289,CsCdAs_gen_9734_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Dy2YCu_gen_10932_relaxed__1_relaxed.cif,-0.0003726557,-0.8453638801504676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2YCu_gen_10932_relaxed__1_relaxed.cif,-0.10604544,Dy2YCu_gen_10932_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_CsNa2(TlCl5)2_gen_122_relaxed__1_relaxed.cif,1.0012461,-1.0675643145692282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNa2(TlCl5)2_gen_122_relaxed__1_relaxed.cif,-1.3915435,CsNa2(TlCl5)2_gen_122_relaxed__1,2.533333333333333,1.359738536958076
CrystalLLM-no-sg,formula_DySeO_gen_3034_relaxed__1_relaxed.cif,0.04889691,-1.3513496423626652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DySeO_gen_3034_relaxed__1_relaxed.cif,-2.853396,DySeO_gen_3034_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Cs2Sr(AgBr3)2_gen_4392_relaxed__1_relaxed.cif,0.99897575,-1.0003060904850414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Sr(AgBr3)2_gen_4392_relaxed__1_relaxed.cif,-1.7864857,Cs2Sr(AgBr3)2_gen_4392_relaxed__1,3.3333333333333335,2.62466929133727
CrystalLLM-no-sg,formula_Dy7Er3Sc2_gen_9050_relaxed__1_relaxed.cif,-0.0012340471,-1.4810093788053669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy7Er3Sc2_gen_9050_relaxed__1_relaxed.cif,0.034431636,Dy7Er3Sc2_gen_9050_relaxed__1,9.0,0.0
CrystalLLM-no-sg,formula_Er2Tm7Sc2_gen_7503_relaxed__1_relaxed.cif,-0.00057658553,-2.36975562684008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Tm7Sc2_gen_7503_relaxed__1_relaxed.cif,1.2911983,Er2Tm7Sc2_gen_7503_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_DyY3(ScSe2)4_gen_5035_relaxed__1_relaxed.cif,-0.015777588,-0.1163458187960719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY3(ScSe2)4_gen_5035_relaxed__1_relaxed.cif,-1.9908801,DyY3(ScSe2)4_gen_5035_relaxed__1,3.6,1.4966629547095764
CrystalLLM-no-sg,formula_Cu2AgAu_gen_10917_relaxed__1_relaxed.cif,0.00012173504,-2.196043157044771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2AgAu_gen_10917_relaxed__1_relaxed.cif,0.060328916,Cu2AgAu_gen_10917_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Dy2Ga3Re_gen_10835_relaxed__1_relaxed.cif,-0.0007140711,-0.5520126556740916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Ga3Re_gen_10835_relaxed__1_relaxed.cif,-0.5055729,Dy2Ga3Re_gen_10835_relaxed__1,5.833333333333333,2.967415635794143
CrystalLLM-no-sg,formula_DyRu_gen_2179_relaxed__1_relaxed.cif,-0.00077566877,1.8293679675818216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyRu_gen_2179_relaxed__1_relaxed.cif,-0.34046495,DyRu_gen_2179_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_DyPbIO6_gen_11992_relaxed__1_relaxed.cif,0.99902904,-1.2167106530259109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyPbIO6_gen_11992_relaxed__1_relaxed.cif,-1.9979593,DyPbIO6_gen_11992_relaxed__1,2.75,1.3919410907075054
CrystalLLM-no-sg,formula_CsSnAu_gen_4686_relaxed__1_relaxed.cif,0.0002715215,-7.441636990885428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsSnAu_gen_4686_relaxed__1_relaxed.cif,-0.31959158,CsSnAu_gen_4686_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Cs3CuSe2_gen_2340_relaxed__1_relaxed.cif,0.0016443618,-4.163409290711756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3CuSe2_gen_2340_relaxed__1_relaxed.cif,-0.22692287,Cs3CuSe2_gen_2340_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_DySi2Ag3_gen_1058_relaxed__1_relaxed.cif,7.0765615e-05,-3.007876416278431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DySi2Ag3_gen_1058_relaxed__1_relaxed.cif,-0.17341195,DySi2Ag3_gen_1058_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_CsPbBr3_gen_1240_relaxed__1_relaxed.cif,0.9992149,-0.8084991390552743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPbBr3_gen_1240_relaxed__1_relaxed.cif,-1.3178157,CsPbBr3_gen_1240_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_Cs3SF_gen_4730_relaxed__1_relaxed.cif,-0.0019832514,-0.2886419556474022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3SF_gen_4730_relaxed__1_relaxed.cif,-1.124586,Cs3SF_gen_4730_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsRb5Tl4_gen_11345_relaxed__1_relaxed.cif,-0.0016245656,-0.5062092164981842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb5Tl4_gen_11345_relaxed__1_relaxed.cif,-0.12561035,CsRb5Tl4_gen_11345_relaxed__1,5.5,2.7838821814150108
CrystalLLM-no-sg,formula_Er2Si2Ru_gen_7543_relaxed__1_relaxed.cif,-0.0004823953,-1.970987502578849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Si2Ru_gen_7543_relaxed__1_relaxed.cif,-0.7829819,Er2Si2Ru_gen_7543_relaxed__1,8.666666666666666,3.7712361663282534
CrystalLLM-no-sg,formula_Cs7Ge2Se9_gen_891_relaxed__1_relaxed.cif,0.99797153,-0.1651081816939423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs7Ge2Se9_gen_891_relaxed__1_relaxed.cif,-1.0270413,Cs7Ge2Se9_gen_891_relaxed__1,2.4,1.9595917942265426
CrystalLLM-no-sg,formula_Er2RhPb_gen_489_relaxed__1_relaxed.cif,0.0003366582,-1.0921562545562615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2RhPb_gen_489_relaxed__1_relaxed.cif,-0.7406038,Er2RhPb_gen_489_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Cs2Zr(IBr2)2_gen_3788_relaxed__1_relaxed.cif,0.99790883,-1.155202308600011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Zr(IBr2)2_gen_3788_relaxed__1_relaxed.cif,-1.6283706,Cs2Zr(IBr2)2_gen_3788_relaxed__1,2.909090909090909,2.778310325442932
CrystalLLM-no-sg,formula_CsTlCuBiCl6_gen_5037_relaxed__1_relaxed.cif,0.997985,-0.0653990361103958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlCuBiCl6_gen_5037_relaxed__1_relaxed.cif,-1.147695,CsTlCuBiCl6_gen_5037_relaxed__1,1.8,1.077032961426901
CrystalLLM-no-sg,formula_CuSnS3F5_gen_2436_relaxed__1_relaxed.cif,0.9993576,-0.6492352752379077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuSnS3F5_gen_2436_relaxed__1_relaxed.cif,-1.666467,CuSnS3F5_gen_2436_relaxed__1,1.4,0.48989794855663565
CrystalLLM-no-sg,formula_Cs3Na3CdO3_gen_6645_relaxed__1_relaxed.cif,1.0020927,-0.0324248592086474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Na3CdO3_gen_6645_relaxed__1_relaxed.cif,-1.685689,Cs3Na3CdO3_gen_6645_relaxed__1,3.25,1.3616778865306827
CrystalLLM-no-sg,formula_Er3Bi2Pb_gen_2187_relaxed__1_relaxed.cif,-0.00089151785,-1.996242978905234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Bi2Pb_gen_2187_relaxed__1_relaxed.cif,-0.30181095,Er3Bi2Pb_gen_2187_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_Dy2Be_gen_11324_relaxed__1_relaxed.cif,-0.001432322,-1.718427802853545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Be_gen_11324_relaxed__1_relaxed.cif,0.03870383,Dy2Be_gen_11324_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Cs2TmHgI6_gen_7638_relaxed__1_relaxed.cif,-0.002289258,-0.2218040654240025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TmHgI6_gen_7638_relaxed__1_relaxed.cif,-1.25866,Cs2TmHgI6_gen_7638_relaxed__1,4.166666666666667,2.192157739660984
CrystalLLM-no-sg,formula_Cs8AuBr(OF)2_gen_9758_relaxed__1_relaxed.cif,0.9977523,-0.1029115779785269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8AuBr(OF)2_gen_9758_relaxed__1_relaxed.cif,-1.6215492,Cs8AuBr(OF)2_gen_9758_relaxed__1,3.142857142857143,1.406979685970872
CrystalLLM-no-sg,formula_CsBaCuI4_gen_11391_relaxed__1_relaxed.cif,1.0005934,-1.5821495485670156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBaCuI4_gen_11391_relaxed__1_relaxed.cif,-1.3454589,CsBaCuI4_gen_11391_relaxed__1,4.857142857142857,2.294625486315573
CrystalLLM-no-sg,formula_Dy2HoSc_gen_4696_relaxed__1_relaxed.cif,-0.00096870214,-0.6581135229675489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2HoSc_gen_4696_relaxed__1_relaxed.cif,0.019531041,Dy2HoSc_gen_4696_relaxed__1,8.0,3.03315017762062
CrystalLLM-no-sg,formula_Cu2SeI_gen_7420_relaxed__1_relaxed.cif,0.99742365,-0.0984882051004101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2SeI_gen_7420_relaxed__1_relaxed.cif,-0.27546605,Cu2SeI_gen_7420_relaxed__1,2.75,1.0897247358851685
CrystalLLM-no-sg,formula_DyTmCu2_gen_3211_relaxed__1_relaxed.cif,0.0016410574,-1.4877782216885496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTmCu2_gen_3211_relaxed__1_relaxed.cif,-0.23916066,DyTmCu2_gen_3211_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Cs2TlAg2PbBr9_gen_2643_relaxed__1_relaxed.cif,0.0016608685,-0.1950429607664773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TlAg2PbBr9_gen_2643_relaxed__1_relaxed.cif,-0.7817304,Cs2TlAg2PbBr9_gen_2643_relaxed__1,2.1666666666666665,1.51840559652405
CrystalLLM-no-sg,formula_Cu5Pd9Pb2_gen_2349_relaxed__1_relaxed.cif,-0.00085809827,-2.2582182123195875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu5Pd9Pb2_gen_2349_relaxed__1_relaxed.cif,0.03903562,Cu5Pd9Pb2_gen_2349_relaxed__1,3.2,1.720465053408525
CrystalLLM-no-sg,formula_CsRbNbF6_gen_6402_relaxed__1_relaxed.cif,0.99725294,-5.352084411486604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbNbF6_gen_6402_relaxed__1_relaxed.cif,-1.4898638,CsRbNbF6_gen_6402_relaxed__1,7.428571428571429,0.4948716593053935
CrystalLLM-no-sg,formula_Dy9Tl2NiPd4_gen_11161_relaxed__1_relaxed.cif,-0.0008399412,-2.055289993760559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy9Tl2NiPd4_gen_11161_relaxed__1_relaxed.cif,-0.77424717,Dy9Tl2NiPd4_gen_11161_relaxed__1,6.625,2.1758618981911515
CrystalLLM-no-sg,formula_Dy2Tm_gen_5635_relaxed__1_relaxed.cif,-0.0009490326,-0.1640995968169964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Tm_gen_5635_relaxed__1_relaxed.cif,0.015345022,Dy2Tm_gen_5635_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Dy(Pd4Au5)2_gen_11089_relaxed__1_relaxed.cif,-0.00047202408,-2.2141262471976875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(Pd4Au5)2_gen_11089_relaxed__1_relaxed.cif,-0.16711004,Dy(Pd4Au5)2_gen_11089_relaxed__1,6.3076923076923075,2.0897042626470963
CrystalLLM-no-sg,formula_Cs5(InBi)3_gen_5794_relaxed__1_relaxed.cif,0.0010470301,-0.2039018809611223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5(InBi)3_gen_5794_relaxed__1_relaxed.cif,-0.22902346,Cs5(InBi)3_gen_5794_relaxed__1,3.1666666666666665,1.2133516482134197
CrystalLLM-no-sg,formula_Er2CoRu_gen_8259_relaxed__1_relaxed.cif,-0.00053281337,-5.836350523904394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2CoRu_gen_8259_relaxed__1_relaxed.cif,-0.31723136,Er2CoRu_gen_8259_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsLi2Sb_gen_7866_relaxed__1_relaxed.cif,0.9998989,-1.0064622201930465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsLi2Sb_gen_7866_relaxed__1_relaxed.cif,-0.5530555,CsLi2Sb_gen_7866_relaxed__1,6.6,4.270831300812524
CrystalLLM-no-sg,formula_CsIn3Ru_gen_940_relaxed__1_relaxed.cif,-0.0021286309,-1.0348906094655168e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsIn3Ru_gen_940_relaxed__1_relaxed.cif,0.08173165,CsIn3Ru_gen_940_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_CsTi(TlBr4)2_gen_6149_relaxed__1_relaxed.cif,0.99827087,-1.7222748097437086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTi(TlBr4)2_gen_6149_relaxed__1_relaxed.cif,-1.4953263,CsTi(TlBr4)2_gen_6149_relaxed__1,2.0,1.632993161855452
CrystalLLM-no-sg,formula_CsZn2CdF8_gen_6841_relaxed__1_relaxed.cif,0.00012563169,-9.906360855777317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsZn2CdF8_gen_6841_relaxed__1_relaxed.cif,-2.0570362,CsZn2CdF8_gen_6841_relaxed__1,5.066666666666666,2.768071932270226
CrystalLLM-no-sg,formula_Cu2Ag(NO4)3_gen_4254_relaxed__1_relaxed.cif,0.00024405122,-23.502486941503204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2Ag(NO4)3_gen_4254_relaxed__1_relaxed.cif,-0.29666963,Cu2Ag(NO4)3_gen_4254_relaxed__1,1.625,0.9921567416492215
CrystalLLM-no-sg,formula_CsK2AuO2_gen_3992_relaxed__1_relaxed.cif,0.9984952,-0.5827890047806358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK2AuO2_gen_3992_relaxed__1_relaxed.cif,-1.2357767,CsK2AuO2_gen_3992_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_CsVAs2_gen_7737_relaxed__1_relaxed.cif,0.9999479,-2.2360504000742467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsVAs2_gen_7737_relaxed__1_relaxed.cif,-0.44252357,CsVAs2_gen_7737_relaxed__1,3.5,2.598076211353316
CrystalLLM-no-sg,formula_DyCd5_gen_2535_relaxed__1_relaxed.cif,-0.0016535372,-0.4648392063750591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCd5_gen_2535_relaxed__1_relaxed.cif,-0.1563259,DyCd5_gen_2535_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Er3BiC_gen_8080_relaxed__1_relaxed.cif,-0.0016679578,-1.371624058916632e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3BiC_gen_8080_relaxed__1_relaxed.cif,-0.66137564,Er3BiC_gen_8080_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Dy2Er4Mg_gen_8128_relaxed__1_relaxed.cif,-0.0006499216,-2.6269566366540538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Er4Mg_gen_8128_relaxed__1_relaxed.cif,0.2376509,Dy2Er4Mg_gen_8128_relaxed__1,8.222222222222221,2.298684540619689
CrystalLLM-no-sg,formula_CsCdHg2_gen_9726_relaxed__1_relaxed.cif,-0.0013689995,-0.2875980702588679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCdHg2_gen_9726_relaxed__1_relaxed.cif,-0.16315334,CsCdHg2_gen_9726_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_DyAsRh_gen_1173_relaxed__1_relaxed.cif,-0.0019709691,6.345619939423473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAsRh_gen_1173_relaxed__1_relaxed.cif,-1.109357,DyAsRh_gen_1173_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_CsScTe2_gen_4618_relaxed__1_relaxed.cif,0.9954201,-4.045986741628043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsScTe2_gen_4618_relaxed__1_relaxed.cif,-0.8861011,CsScTe2_gen_4618_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Dy2Al2In3_gen_5095_relaxed__1_relaxed.cif,0.00079917535,-3.10748591139654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Al2In3_gen_5095_relaxed__1_relaxed.cif,-0.15985376,Dy2Al2In3_gen_5095_relaxed__1,6.571428571428571,5.394630739571202
CrystalLLM-no-sg,formula_Cs2RbPbF6_gen_2387_relaxed__1_relaxed.cif,0.0022270605,-3.094952036867463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2RbPbF6_gen_2387_relaxed__1_relaxed.cif,-2.844396,Cs2RbPbF6_gen_2387_relaxed__1,4.2,4.354308211415448
CrystalLLM-no-sg,formula_Cs4BiSb2_gen_7212_relaxed__1_relaxed.cif,-0.001267299,-0.7584691025556248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4BiSb2_gen_7212_relaxed__1_relaxed.cif,-0.42043716,Cs4BiSb2_gen_7212_relaxed__1,2.2857142857142856,1.749635530559413
CrystalLLM-no-sg,formula_CuAgPd2_gen_11435_relaxed__1_relaxed.cif,-6.2696636e-06,-3.0462904123769144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAgPd2_gen_11435_relaxed__1_relaxed.cif,-0.0656871,CuAgPd2_gen_11435_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Dy2YGa_gen_1876_relaxed__1_relaxed.cif,-0.0014163479,-0.6776298853133136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2YGa_gen_1876_relaxed__1_relaxed.cif,-0.31221175,Dy2YGa_gen_1876_relaxed__1,5.75,2.165063509461097
CrystalLLM-no-sg,formula_Cs2TlRu2O9_gen_3377_relaxed__1_relaxed.cif,-0.0013201907,-8.595168709730665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TlRu2O9_gen_3377_relaxed__1_relaxed.cif,-1.4080248,Cs2TlRu2O9_gen_3377_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cu3Sn_gen_9448_relaxed__1_relaxed.cif,-0.00025482103,-8.702809292191899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu3Sn_gen_9448_relaxed__1_relaxed.cif,0.019499049,Cu3Sn_gen_9448_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_DyAgHg_gen_11698_relaxed__1_relaxed.cif,-0.00010820478,-2.136904104116069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAgHg_gen_11698_relaxed__1_relaxed.cif,-0.03256516,DyAgHg_gen_11698_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CsPdBr10_gen_8978_relaxed__1_relaxed.cif,0.997921,-0.024484103840154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPdBr10_gen_8978_relaxed__1_relaxed.cif,-0.940837,CsPdBr10_gen_8978_relaxed__1,1.6,1.2
CrystalLLM-no-sg,formula_CsNd2Se3_gen_11620_relaxed__1_relaxed.cif,0.9980942,-1.3837076927951396e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNd2Se3_gen_11620_relaxed__1_relaxed.cif,-1.8438561,CsNd2Se3_gen_11620_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-no-sg,formula_Cu11(NiPt)2_gen_351_relaxed__1_relaxed.cif,-0.00074738637,-1.973563415941092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu11(NiPt)2_gen_351_relaxed__1_relaxed.cif,-0.014039353,Cu11(NiPt)2_gen_351_relaxed__1,8.307692307692308,1.2639751327042295
CrystalLLM-no-sg,formula_Cu6Ag3PdAu6_gen_4889_relaxed__1_relaxed.cif,-0.00011429563,-1.7492579637396592e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu6Ag3PdAu6_gen_4889_relaxed__1_relaxed.cif,-0.013099819,Cu6Ag3PdAu6_gen_4889_relaxed__1,11.5,1.118033988749895
CrystalLLM-no-sg,formula_DyZn4Pd_gen_4043_relaxed__1_relaxed.cif,-0.0006421171,-2.9055811167465464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyZn4Pd_gen_4043_relaxed__1_relaxed.cif,-0.5685649,DyZn4Pd_gen_4043_relaxed__1,5.25,1.6393596310755
CrystalLLM-no-sg,formula_Cs2Na4Sr_gen_11924_relaxed__1_relaxed.cif,-0.003546469,-3.382747611320488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Na4Sr_gen_11924_relaxed__1_relaxed.cif,-0.01552017,Cs2Na4Sr_gen_11924_relaxed__1,4.0,1.8516401995451028
CrystalLLM-no-sg,formula_Cs3K(RbNa3)2_gen_1661_relaxed__1_relaxed.cif,-0.003497675,-0.0400695265501591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3K(RbNa3)2_gen_1661_relaxed__1_relaxed.cif,-0.0056718737,Cs3K(RbNa3)2_gen_1661_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsKAsSe2_gen_3942_relaxed__1_relaxed.cif,0.99935985,-1.1961998207110285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKAsSe2_gen_3942_relaxed__1_relaxed.cif,-0.95274055,CsKAsSe2_gen_3942_relaxed__1,2.6,1.854723699099141
CrystalLLM-no-sg,formula_Er2Mg4Ag5_gen_3306_relaxed__1_relaxed.cif,-0.00031561404,-3.867175665301024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Mg4Ag5_gen_3306_relaxed__1_relaxed.cif,-0.1759646,Er2Mg4Ag5_gen_3306_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cs2Tl2V2HgO7_gen_8319_relaxed__1_relaxed.cif,0.004791368,-8.649912283241362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Tl2V2HgO7_gen_8319_relaxed__1_relaxed.cif,-1.8739233,Cs2Tl2V2HgO7_gen_8319_relaxed__1,3.076923076923077,2.463941135084149
CrystalLLM-no-sg,formula_CsI3_gen_1959_relaxed__1_relaxed.cif,0.99817276,-8.131390831918845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsI3_gen_1959_relaxed__1_relaxed.cif,-1.015438,CsI3_gen_1959_relaxed__1,2.75,2.48746859276655
CrystalLLM-no-sg,formula_DyHoCoSi_gen_6866_relaxed__1_relaxed.cif,-0.00088147074,-0.8842685170238974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHoCoSi_gen_6866_relaxed__1_relaxed.cif,-0.065510005,DyHoCoSi_gen_6866_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CsHgPt_gen_4690_relaxed__1_relaxed.cif,-0.002121538,-2.933649930087108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHgPt_gen_4690_relaxed__1_relaxed.cif,1.1702085,CsHgPt_gen_4690_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Dy7Ho4Sc_gen_9902_relaxed__1_relaxed.cif,-0.000919953,-2.101897039706772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy7Ho4Sc_gen_9902_relaxed__1_relaxed.cif,0.7702663,Dy7Ho4Sc_gen_9902_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_CsPb2SF2_gen_6904_relaxed__1_relaxed.cif,0.9989233,-2.810702204205556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPb2SF2_gen_6904_relaxed__1_relaxed.cif,-1.9903129,CsPb2SF2_gen_6904_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_DyTm2Ir9_gen_7018_relaxed__1_relaxed.cif,-0.0007070452,-0.7036134016105794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyTm2Ir9_gen_7018_relaxed__1_relaxed.cif,-0.41829753,DyTm2Ir9_gen_7018_relaxed__1,6.545454545454546,2.7090298955911525
CrystalLLM-no-sg,formula_CsTb(TlBr3)2_gen_1230_relaxed__1_relaxed.cif,1.0065101,-1.804046805559258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTb(TlBr3)2_gen_1230_relaxed__1_relaxed.cif,-0.691277,CsTb(TlBr3)2_gen_1230_relaxed__1,5.0,2.345207879911715
CrystalLLM-no-sg,formula_Cs5RbFe2F10_gen_2493_relaxed__1_relaxed.cif,0.012965243,-4.593080748983262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5RbFe2F10_gen_2493_relaxed__1_relaxed.cif,-1.9670328,Cs5RbFe2F10_gen_2493_relaxed__1,3.4444444444444446,1.9212907184211758
CrystalLLM-no-sg,formula_CsLi2Bi2Br7_gen_8731_relaxed__1_relaxed.cif,0.99751174,-4.647963853103764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsLi2Bi2Br7_gen_8731_relaxed__1_relaxed.cif,-1.1681225,CsLi2Bi2Br7_gen_8731_relaxed__1,2.8,1.661324772583615
CrystalLLM-no-sg,formula_Cu3Ni5_gen_8519_relaxed__1_relaxed.cif,-0.000712242,-4.268936002026683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu3Ni5_gen_8519_relaxed__1_relaxed.cif,1.3666067,Cu3Ni5_gen_8519_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_CsRb2CrF8_gen_7_relaxed__1_relaxed.cif,0.9985491,-2.7875034021129705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb2CrF8_gen_7_relaxed__1_relaxed.cif,-2.6491036,CsRb2CrF8_gen_7_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-no-sg,formula_Cs3RbTl2Cl9_gen_10466_relaxed__1_relaxed.cif,0.99823415,-1.452862445173281e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3RbTl2Cl9_gen_10466_relaxed__1_relaxed.cif,-1.7101473,Cs3RbTl2Cl9_gen_10466_relaxed__1,4.285714285714286,4.349524956468094
CrystalLLM-no-sg,formula_CsGaI2_gen_5113_relaxed__1_relaxed.cif,0.99744165,-0.7663891914360482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsGaI2_gen_5113_relaxed__1_relaxed.cif,-1.1043643,CsGaI2_gen_5113_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Dy7Ho7Cd2_gen_11846_relaxed__1_relaxed.cif,-0.0009532124,-1.863547982176099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy7Ho7Cd2_gen_11846_relaxed__1_relaxed.cif,0.21152917,Dy7Ho7Cd2_gen_11846_relaxed__1,3.357142857142857,2.2553790576924206
CrystalLLM-no-sg,formula_DyScZn2_gen_10940_relaxed__1_relaxed.cif,-0.0021577626,-4.344410040997473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyScZn2_gen_10940_relaxed__1_relaxed.cif,-0.35733494,DyScZn2_gen_10940_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_CsDySnCl6_gen_2991_relaxed__1_relaxed.cif,0.010575794,-2.0593086199268447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsDySnCl6_gen_2991_relaxed__1_relaxed.cif,-2.0013435,CsDySnCl6_gen_2991_relaxed__1,2.0,1.3093073414159542
CrystalLLM-no-sg,formula_DyCu2B2C_gen_10113_relaxed__1_relaxed.cif,0.00019524246,-3.234145155806432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCu2B2C_gen_10113_relaxed__1_relaxed.cif,0.2817395,DyCu2B2C_gen_10113_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_DyHo2TmSe6_gen_6632_relaxed__1_relaxed.cif,1.0000979,-0.0664387622501974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHo2TmSe6_gen_6632_relaxed__1_relaxed.cif,-2.1030369,DyHo2TmSe6_gen_6632_relaxed__1,4.444444444444445,0.49690399499995325
CrystalLLM-no-sg,formula_Dy2HgRh_gen_6181_relaxed__1_relaxed.cif,-0.0016037636,-2.750050214362268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2HgRh_gen_6181_relaxed__1_relaxed.cif,-0.49355957,Dy2HgRh_gen_6181_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Cs2SnCl4_gen_7134_relaxed__1_relaxed.cif,1.0011566,-1.8740899195358287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2SnCl4_gen_7134_relaxed__1_relaxed.cif,-1.9943295,Cs2SnCl4_gen_7134_relaxed__1,3.4285714285714284,3.063944369932459
CrystalLLM-no-sg,formula_DyScGaSi_gen_5194_relaxed__1_relaxed.cif,-0.00015889853,-4.575005437684925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyScGaSi_gen_5194_relaxed__1_relaxed.cif,-0.6677351,DyScGaSi_gen_5194_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_CsIrRhO6_gen_1118_relaxed__1_relaxed.cif,-0.0022298172,-2.322476275823088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsIrRhO6_gen_1118_relaxed__1_relaxed.cif,-0.9644952,CsIrRhO6_gen_1118_relaxed__1,2.6666666666666665,2.211083193570267
CrystalLLM-no-sg,formula_Er2Ge3HRu2_gen_10547_relaxed__1_relaxed.cif,-0.0008201413,-2.6663264170853123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Ge3HRu2_gen_10547_relaxed__1_relaxed.cif,-0.40364194,Er2Ge3HRu2_gen_10547_relaxed__1,4.0,2.7386127875258306
CrystalLLM-no-sg,formula_Cu2Pd8Se3_gen_1272_relaxed__1_relaxed.cif,-0.0001831241,-0.957525912082886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2Pd8Se3_gen_1272_relaxed__1_relaxed.cif,-0.117307946,Cu2Pd8Se3_gen_1272_relaxed__1,10.153846153846153,1.3499945211372495
CrystalLLM-no-sg,formula_Cs2TbPr2InO6_gen_8244_relaxed__1_relaxed.cif,-0.0005915463,-0.8903768543546001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2TbPr2InO6_gen_8244_relaxed__1_relaxed.cif,-2.0872226,Cs2TbPr2InO6_gen_8244_relaxed__1,2.923076923076923,1.5913969896597846
CrystalLLM-no-sg,formula_Dy3Tm_gen_542_relaxed__1_relaxed.cif,-0.0011935346,-1.2433531010408398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Tm_gen_542_relaxed__1_relaxed.cif,0.12701106,Dy3Tm_gen_542_relaxed__1,6.8,0.7483314773547883
CrystalLLM-no-sg,formula_CsKAu_gen_3044_relaxed__1_relaxed.cif,-0.0014185607,-0.6563538649967295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKAu_gen_3044_relaxed__1_relaxed.cif,-0.28700244,CsKAu_gen_3044_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_CuBr2_gen_11740_relaxed__1_relaxed.cif,-0.0025877282,-0.5192011389399795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuBr2_gen_11740_relaxed__1_relaxed.cif,-0.4889321,CuBr2_gen_11740_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-no-sg,formula_Cs2Rb3AuCl6_gen_2003_relaxed__1_relaxed.cif,1.000691,-1.9477708344799551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2Rb3AuCl6_gen_2003_relaxed__1_relaxed.cif,-1.6764255,Cs2Rb3AuCl6_gen_2003_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_Dy4Tl2O_gen_2742_relaxed__1_relaxed.cif,-0.00039278343,-4.912026632759377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4Tl2O_gen_2742_relaxed__1_relaxed.cif,-0.77272654,Dy4Tl2O_gen_2742_relaxed__1,7.142857142857143,2.030381486221699
CrystalLLM-no-sg,formula_CsTlAu2Br_gen_3700_relaxed__1_relaxed.cif,0.0066392682,-1.1897004805032727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlAu2Br_gen_3700_relaxed__1_relaxed.cif,-0.6683829,CsTlAu2Br_gen_3700_relaxed__1,4.4,1.4966629547095764
CrystalLLM-no-sg,formula_Cs3InF6_gen_551_relaxed__1_relaxed.cif,-0.0009033531,-3.328808342778051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3InF6_gen_551_relaxed__1_relaxed.cif,-0.9952742,Cs3InF6_gen_551_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_DyLuW4_gen_9762_relaxed__1_relaxed.cif,-8.800626e-05,-7.58327568154502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyLuW4_gen_9762_relaxed__1_relaxed.cif,0.12018937,DyLuW4_gen_9762_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-no-sg,formula_CuSnPt4_gen_9248_relaxed__1_relaxed.cif,-0.00053630397,-5.393757014172991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuSnPt4_gen_9248_relaxed__1_relaxed.cif,-0.25875044,CuSnPt4_gen_9248_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Er2Cd2In_gen_5267_relaxed__1_relaxed.cif,-0.0012939572,-0.8860183081515036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Cd2In_gen_5267_relaxed__1_relaxed.cif,-0.3473639,Er2Cd2In_gen_5267_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_CsTaSe4_gen_4886_relaxed__1_relaxed.cif,0.99899256,-1.0304495565733074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTaSe4_gen_4886_relaxed__1_relaxed.cif,-1.2033008,CsTaSe4_gen_4886_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-no-sg,formula_DyZnSi_gen_5312_relaxed__1_relaxed.cif,-0.00097098574,-3.6403388601442e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyZnSi_gen_5312_relaxed__1_relaxed.cif,-0.62088686,DyZnSi_gen_5312_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_CsBa2(Fe2As)3_gen_6726_relaxed__1_relaxed.cif,-0.00031517446,-4.16469740258226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBa2(Fe2As)3_gen_6726_relaxed__1_relaxed.cif,0.3908942,CsBa2(Fe2As)3_gen_6726_relaxed__1,4.833333333333333,4.651761912317621
CrystalLLM-no-sg,formula_Er3Ga_gen_10168_relaxed__1_relaxed.cif,-0.0015180521,-0.8228175478060105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Ga_gen_10168_relaxed__1_relaxed.cif,-0.41422656,Er3Ga_gen_10168_relaxed__1,1.5,0.5
CrystalLLM-no-sg,formula_Cs8K2AuO_gen_3555_relaxed__1_relaxed.cif,8.863211e-05,-1.1806861256681789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8K2AuO_gen_3555_relaxed__1_relaxed.cif,-0.99398005,Cs8K2AuO_gen_3555_relaxed__1,2.4615384615384617,1.447299055555906
CrystalLLM-no-sg,formula_Dy6HgSb5_gen_4119_relaxed__1_relaxed.cif,-0.0020557828,-1.2338438287681956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6HgSb5_gen_4119_relaxed__1_relaxed.cif,-1.076112,Dy6HgSb5_gen_4119_relaxed__1,4.846153846153846,1.6098807335735652
CrystalLLM-no-sg,formula_Dy(Ga2Ag)2_gen_7361_relaxed__1_relaxed.cif,-0.0007912442,-1.2206207739447328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(Ga2Ag)2_gen_7361_relaxed__1_relaxed.cif,-0.29933095,Dy(Ga2Ag)2_gen_7361_relaxed__1,4.285714285714286,1.749635530559413
CrystalLLM-no-sg,formula_Cs3KRb3Ag3H2_gen_2068_relaxed__1_relaxed.cif,0.00067025796,-0.9364713297285564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3KRb3Ag3H2_gen_2068_relaxed__1_relaxed.cif,0.25797582,Cs3KRb3Ag3H2_gen_2068_relaxed__1,5.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_CuNiBr8_gen_6931_relaxed__1_relaxed.cif,-0.0022379495,-7.837170537662012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuNiBr8_gen_6931_relaxed__1_relaxed.cif,-0.6584818,CuNiBr8_gen_6931_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_Cs4K2BiSb_gen_2004_relaxed__1_relaxed.cif,0.15587805,-2.0614832637995613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4K2BiSb_gen_2004_relaxed__1_relaxed.cif,-0.20264752,Cs4K2BiSb_gen_2004_relaxed__1,2.0,0.8660254037844386
CrystalLLM-no-sg,formula_Er3(Al2Ni)2_gen_7097_relaxed__1_relaxed.cif,0.00062316656,-2.12005460398283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3(Al2Ni)2_gen_7097_relaxed__1_relaxed.cif,-0.3603152,Er3(Al2Ni)2_gen_7097_relaxed__1,6.823529411764706,4.395656868769271
CrystalLLM-no-sg,formula_DyCdAu_gen_1768_relaxed__1_relaxed.cif,-0.00019504502,-7.141919260336889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCdAu_gen_1768_relaxed__1_relaxed.cif,-0.66649556,DyCdAu_gen_1768_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Er2Mg3Au2_gen_5359_relaxed__1_relaxed.cif,0.0005139038,-1.6700207116261183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Mg3Au2_gen_5359_relaxed__1_relaxed.cif,-0.3152206,Er2Mg3Au2_gen_5359_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Er2Ga7Pd_gen_7818_relaxed__1_relaxed.cif,-0.0007864684,-0.1519159474442853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Ga7Pd_gen_7818_relaxed__1_relaxed.cif,-0.5462275,Er2Ga7Pd_gen_7818_relaxed__1,6.4,3.9293765408777004
CrystalLLM-no-sg,formula_DySi_gen_3097_relaxed__1_relaxed.cif,-0.0004290752,-1.1678732330556029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DySi_gen_3097_relaxed__1_relaxed.cif,-0.7855189,DySi_gen_3097_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_CsNdSnS4_gen_11043_relaxed__1_relaxed.cif,-0.00013104826,-5.472684379705314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNdSnS4_gen_11043_relaxed__1_relaxed.cif,-1.250289,CsNdSnS4_gen_11043_relaxed__1,2.0,1.6903085094570331
CrystalLLM-no-sg,formula_Dy3HgAu2_gen_4692_relaxed__1_relaxed.cif,-0.0011810437,-3.853946934738169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3HgAu2_gen_4692_relaxed__1_relaxed.cif,-0.74488485,Dy3HgAu2_gen_4692_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsNaAuIBr6_gen_7901_relaxed__1_relaxed.cif,0.998037,-2.273776020342569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNaAuIBr6_gen_7901_relaxed__1_relaxed.cif,-0.7608118,CsNaAuIBr6_gen_7901_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Cs8H(AuBr)3_gen_8296_relaxed__1_relaxed.cif,0.99477243,-3.1329494254595645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8H(AuBr)3_gen_8296_relaxed__1_relaxed.cif,-0.4072193,Cs8H(AuBr)3_gen_8296_relaxed__1,2.142857142857143,0.63887656499994
CrystalLLM-no-sg,formula_DyCoSi2Ni_gen_10424_relaxed__1_relaxed.cif,-0.00042401627,-4.187734946971451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyCoSi2Ni_gen_10424_relaxed__1_relaxed.cif,-0.009801343,DyCoSi2Ni_gen_10424_relaxed__1,2.4,1.4966629547095764
CrystalLLM-no-sg,formula_Cs3Y2ScS6_gen_6766_relaxed__1_relaxed.cif,0.99935436,-1.4039141342186592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Y2ScS6_gen_6766_relaxed__1_relaxed.cif,-1.7892972,Cs3Y2ScS6_gen_6766_relaxed__1,4.8,1.4696938456699067
CrystalLLM-no-sg,formula_DyAl(InAu2)2_gen_7413_relaxed__1_relaxed.cif,0.00050398335,-0.7818106307294929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyAl(InAu2)2_gen_7413_relaxed__1_relaxed.cif,-0.42112967,DyAl(InAu2)2_gen_7413_relaxed__1,6.857142857142857,1.4568627181693672
CrystalLLM-no-sg,formula_CsTlF2_gen_831_relaxed__1_relaxed.cif,1.0042027,-1.8935561244885573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlF2_gen_831_relaxed__1_relaxed.cif,-2.4291866,CsTlF2_gen_831_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Dy2MgHg2_gen_1718_relaxed__1_relaxed.cif,-0.0009654537,-0.1241849609576326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2MgHg2_gen_1718_relaxed__1_relaxed.cif,-0.36637437,Dy2MgHg2_gen_1718_relaxed__1,5.2,3.4292856398964493
CrystalLLM-no-sg,formula_Er2Si2Ru2C_gen_1202_relaxed__1_relaxed.cif,0.00047703087,-9.379278235707917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Si2Ru2C_gen_1202_relaxed__1_relaxed.cif,0.1787085,Er2Si2Ru2C_gen_1202_relaxed__1,2.0,1.3093073414159542
CrystalLLM-no-sg,formula_Dy4Ho2Tl3_gen_7106_relaxed__1_relaxed.cif,-0.0007714778,-0.5472945608738827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy4Ho2Tl3_gen_7106_relaxed__1_relaxed.cif,-0.25633913,Dy4Ho2Tl3_gen_7106_relaxed__1,5.333333333333333,2.260776661041756
CrystalLLM-no-sg,formula_Er2IrPb_gen_7389_relaxed__1_relaxed.cif,-0.00048688427,-1.4520580206553828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2IrPb_gen_7389_relaxed__1_relaxed.cif,-0.65575725,Er2IrPb_gen_7389_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Dy2Si3Pt7_gen_10813_relaxed__1_relaxed.cif,3.413856e-05,-0.8241579412380837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Si3Pt7_gen_10813_relaxed__1_relaxed.cif,-1.0423487,Dy2Si3Pt7_gen_10813_relaxed__1,3.9,2.118962010041709
CrystalLLM-no-sg,formula_CsHgSb_gen_648_relaxed__1_relaxed.cif,0.994089,-1.054502429995347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHgSb_gen_648_relaxed__1_relaxed.cif,-0.27362612,CsHgSb_gen_648_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Dy3InO_gen_1079_relaxed__1_relaxed.cif,-0.00035904348,9.171372762145109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3InO_gen_1079_relaxed__1_relaxed.cif,-1.5416625,Dy3InO_gen_1079_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Dy5Au2_gen_3625_relaxed__1_relaxed.cif,0.00012888387,-0.9785450008456956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5Au2_gen_3625_relaxed__1_relaxed.cif,-0.74504566,Dy5Au2_gen_3625_relaxed__1,4.888888888888889,0.9938079899999065
CrystalLLM-no-sg,formula_Cs2SeIBr6_gen_11452_relaxed__1_relaxed.cif,0.99732435,-0.3203223360380431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs2SeIBr6_gen_11452_relaxed__1_relaxed.cif,-0.9665899,Cs2SeIBr6_gen_11452_relaxed__1,2.6,1.1135528725660044
CrystalLLM-no-sg,formula_Dy2Mg2Cu5_gen_3277_relaxed__1_relaxed.cif,-0.0009111464,-1.0791393762984568e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2Mg2Cu5_gen_3277_relaxed__1_relaxed.cif,-0.19299847,Dy2Mg2Cu5_gen_3277_relaxed__1,8.0,4.199567077254945
CrystalLLM-no-sg,formula_CsK2Au_gen_8064_relaxed__1_relaxed.cif,-0.0017735586,-5.3900859001827764e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsK2Au_gen_8064_relaxed__1_relaxed.cif,-0.22618854,CsK2Au_gen_8064_relaxed__1,5.75,1.299038105676658
CrystalLLM-no-sg,formula_CsKGe2(BiS4)2_gen_4199_relaxed__1_relaxed.cif,0.99930286,-0.0586892481649357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKGe2(BiS4)2_gen_4199_relaxed__1_relaxed.cif,-0.9014399,CsKGe2(BiS4)2_gen_4199_relaxed__1,2.5714285714285716,1.4982983545287878
CrystalLLM-no-sg,formula_CsTlCd2Hg_gen_1774_relaxed__1_relaxed.cif,-0.0006670393,-1.0583120702513116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTlCd2Hg_gen_1774_relaxed__1_relaxed.cif,-0.03448358,CsTlCd2Hg_gen_1774_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_Cs5Tm2Pb4S9_gen_7477_relaxed__1_relaxed.cif,0.9983747,-8.10160697783614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5Tm2Pb4S9_gen_7477_relaxed__1_relaxed.cif,-1.3769737,Cs5Tm2Pb4S9_gen_7477_relaxed__1,2.111111111111111,1.1493422703098446
CrystalLLM-no-sg,formula_Er2CdIr2_gen_5963_relaxed__1_relaxed.cif,-0.00083628297,-6.378046834846509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2CdIr2_gen_5963_relaxed__1_relaxed.cif,-0.7005892,Er2CdIr2_gen_5963_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_Er3(GeRh)4_gen_2981_relaxed__1_relaxed.cif,-0.00022367388,-0.0584432361610537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3(GeRh)4_gen_2981_relaxed__1_relaxed.cif,-0.9229281,Er3(GeRh)4_gen_2981_relaxed__1,4.9,1.972308292331602
CrystalLLM-no-sg,formula_Dy8FeRu2_gen_10422_relaxed__1_relaxed.cif,0.0015650466,-2.419313239168609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy8FeRu2_gen_10422_relaxed__1_relaxed.cif,-0.07970281,Dy8FeRu2_gen_10422_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_Cs4SeS_gen_7364_relaxed__1_relaxed.cif,1.0074753,-0.4916326511302116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4SeS_gen_7364_relaxed__1_relaxed.cif,-0.93708646,Cs4SeS_gen_7364_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_DyY2(ErSe2)3_gen_8219_relaxed__1_relaxed.cif,0.99941707,-0.0361214021325611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY2(ErSe2)3_gen_8219_relaxed__1_relaxed.cif,-2.142903,DyY2(ErSe2)3_gen_8219_relaxed__1,4.444444444444445,0.49690399499995325
CrystalLLM-no-sg,formula_Er2Al2SnRh5_gen_6111_relaxed__1_relaxed.cif,0.0015871786,-2.406756219751572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Al2SnRh5_gen_6111_relaxed__1_relaxed.cif,-0.7128998,Er2Al2SnRh5_gen_6111_relaxed__1,3.4,1.2000000000000002
CrystalLLM-no-sg,formula_Cu2Rh_gen_10613_relaxed__1_relaxed.cif,0.00086734444,-8.701155166362609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2Rh_gen_10613_relaxed__1_relaxed.cif,0.008477166,Cu2Rh_gen_10613_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CuAgOF2_gen_6225_relaxed__1_relaxed.cif,-0.0015075803,-5.751634963407055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAgOF2_gen_6225_relaxed__1_relaxed.cif,-1.159921,CuAgOF2_gen_6225_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_Dy5Al5Pd_gen_3927_relaxed__1_relaxed.cif,9.5546246e-05,-2.735552045071238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy5Al5Pd_gen_3927_relaxed__1_relaxed.cif,-0.46956488,Dy5Al5Pd_gen_3927_relaxed__1,4.333333333333333,2.0949675149960894
CrystalLLM-no-sg,formula_CsYPdO3_gen_584_relaxed__1_relaxed.cif,0.99995506,-2.7060976406854103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsYPdO3_gen_584_relaxed__1_relaxed.cif,-2.2071192,CsYPdO3_gen_584_relaxed__1,3.3333333333333335,2.748737083745107
CrystalLLM-no-sg,formula_Cs3CoO3_gen_3679_relaxed__1_relaxed.cif,0.99868834,-1.588855701404308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3CoO3_gen_3679_relaxed__1_relaxed.cif,-1.4321439,Cs3CoO3_gen_3679_relaxed__1,2.5714285714285716,1.3997084244475304
CrystalLLM-no-sg,formula_DyHgPd2_gen_398_relaxed__1_relaxed.cif,-0.0014936253,-5.1274536437739856e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHgPd2_gen_398_relaxed__1_relaxed.cif,-0.5663096,DyHgPd2_gen_398_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsCl5_gen_5379_relaxed__1_relaxed.cif,0.999787,-2.749831103774061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCl5_gen_5379_relaxed__1_relaxed.cif,-0.2183858,CsCl5_gen_5379_relaxed__1,6.0,4.47213595499958
CrystalLLM-no-sg,formula_Cs8AgBi2_gen_9236_relaxed__1_relaxed.cif,0.99823785,-0.5095222269336773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8AgBi2_gen_9236_relaxed__1_relaxed.cif,-0.24673626,Cs8AgBi2_gen_9236_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_DyGa2Cu_gen_4857_relaxed__1_relaxed.cif,-0.002373211,-2.6919992430091773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyGa2Cu_gen_4857_relaxed__1_relaxed.cif,-0.037513703,DyGa2Cu_gen_4857_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Dy3Ti3SiNi2_gen_9495_relaxed__1_relaxed.cif,-0.000822261,-1.6946645178758888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Ti3SiNi2_gen_9495_relaxed__1_relaxed.cif,-0.39493895,Dy3Ti3SiNi2_gen_9495_relaxed__1,4.0,2.7386127875258306
CrystalLLM-no-sg,formula_CsKAgHgF5_gen_8470_relaxed__1_relaxed.cif,0.0044134296,-3.1028013925263456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKAgHgF5_gen_8470_relaxed__1_relaxed.cif,-1.9977428,CsKAgHgF5_gen_8470_relaxed__1,3.111111111111111,1.286204100310025
CrystalLLM-no-sg,formula_Cs3Cu2Br7_gen_11265_relaxed__1_relaxed.cif,0.99691534,-1.8411016353458296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Cu2Br7_gen_11265_relaxed__1_relaxed.cif,-1.3272325,Cs3Cu2Br7_gen_11265_relaxed__1,3.0,2.41522945769824
CrystalLLM-no-sg,formula_Cu7Pd11_gen_6936_relaxed__1_relaxed.cif,-0.0002607219,-2.083472521148417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu7Pd11_gen_6936_relaxed__1_relaxed.cif,0.040520385,Cu7Pd11_gen_6936_relaxed__1,6.153846153846154,2.597222002482174
CrystalLLM-no-sg,formula_Cs6Rb2O_gen_4510_relaxed__1_relaxed.cif,-0.0003607422,-3.3395293439353524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs6Rb2O_gen_4510_relaxed__1_relaxed.cif,-0.020101577,Cs6Rb2O_gen_4510_relaxed__1,1.8,1.469693845669907
CrystalLLM-no-sg,formula_CsNaAsCl6_gen_237_relaxed__1_relaxed.cif,1.0006461,-1.9652901611763845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNaAsCl6_gen_237_relaxed__1_relaxed.cif,-1.7582327,CsNaAsCl6_gen_237_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_CsTb(MgI4)2_gen_6691_relaxed__1_relaxed.cif,0.99859047,-1.6982843426209917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTb(MgI4)2_gen_6691_relaxed__1_relaxed.cif,-1.4234054,CsTb(MgI4)2_gen_6691_relaxed__1,2.6666666666666665,1.6499158227686108
CrystalLLM-no-sg,formula_DyNi2Ag_gen_928_relaxed__1_relaxed.cif,-0.000519298,-2.544102674842104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyNi2Ag_gen_928_relaxed__1_relaxed.cif,-0.12091631,DyNi2Ag_gen_928_relaxed__1,3.5,2.598076211353316
CrystalLLM-no-sg,formula_CsNaTm2Cl8_gen_5453_relaxed__1_relaxed.cif,1.0000967,-3.604714197410744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsNaTm2Cl8_gen_5453_relaxed__1_relaxed.cif,-2.5437772,CsNaTm2Cl8_gen_5453_relaxed__1,2.8333333333333335,2.9953667926019047
CrystalLLM-no-sg,formula_Dy2HoIn_gen_2146_relaxed__1_relaxed.cif,-0.00040297955,-1.490203321014192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2HoIn_gen_2146_relaxed__1_relaxed.cif,0.6850356,Dy2HoIn_gen_2146_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_Cu2(HgBr)3_gen_11564_relaxed__1_relaxed.cif,-0.0005618185,-1.4784919446952316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2(HgBr)3_gen_11564_relaxed__1_relaxed.cif,0.13964403,Cu2(HgBr)3_gen_11564_relaxed__1,6.75,4.175823272122517
CrystalLLM-no-sg,formula_DySi2NiRh_gen_4888_relaxed__1_relaxed.cif,-0.00024487823,-0.1019715051888145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DySi2NiRh_gen_4888_relaxed__1_relaxed.cif,-0.9697486,DySi2NiRh_gen_4888_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Er3Te4_gen_1149_relaxed__1_relaxed.cif,0.0005645156,-6.799277040886302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Te4_gen_1149_relaxed__1_relaxed.cif,-1.2641554,Er3Te4_gen_1149_relaxed__1,4.444444444444445,1.257078722109418
CrystalLLM-no-sg,formula_Dy(SbRh2)2_gen_11531_relaxed__1_relaxed.cif,-3.491342e-05,-2.357543384487661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy(SbRh2)2_gen_11531_relaxed__1_relaxed.cif,-0.6070899,Dy(SbRh2)2_gen_11531_relaxed__1,5.0,0.5773502691896257
CrystalLLM-no-sg,formula_CsHgAuCl2_gen_2303_relaxed__1_relaxed.cif,-0.0014124401,-4.362787762988008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHgAuCl2_gen_2303_relaxed__1_relaxed.cif,-0.6582655,CsHgAuCl2_gen_2303_relaxed__1,3.6,0.8000000000000002
CrystalLLM-no-sg,formula_Er2Se2O_gen_11312_relaxed__1_relaxed.cif,0.015465036,-7.530484813023579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2Se2O_gen_11312_relaxed__1_relaxed.cif,-2.3659558,Er2Se2O_gen_11312_relaxed__1,2.8,1.8330302779823362
CrystalLLM-no-sg,formula_Cu2(BiPd)3_gen_10534_relaxed__1_relaxed.cif,-0.0006953925,-1.0630441117183076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2(BiPd)3_gen_10534_relaxed__1_relaxed.cif,-0.10701394,Cu2(BiPd)3_gen_10534_relaxed__1,8.5,2.3979157616563596
CrystalLLM-no-sg,formula_CsAuI2_gen_6054_relaxed__1_relaxed.cif,-0.00027837604,-7.831489290804358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAuI2_gen_6054_relaxed__1_relaxed.cif,-0.82536125,CsAuI2_gen_6054_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_CuNiPt2_gen_4550_relaxed__1_relaxed.cif,-0.001466345,-8.567315949030335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuNiPt2_gen_4550_relaxed__1_relaxed.cif,-0.14135608,CuNiPt2_gen_4550_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CsHo(MgSn)2_gen_6887_relaxed__1_relaxed.cif,0.00011695176,-3.014036456967333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsHo(MgSn)2_gen_6887_relaxed__1_relaxed.cif,-0.19744354,CsHo(MgSn)2_gen_6887_relaxed__1,6.0,2.1908902300206643
CrystalLLM-no-sg,formula_Dy3ZnGa7_gen_5197_relaxed__1_relaxed.cif,-0.0015121922,-2.152125655451505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3ZnGa7_gen_5197_relaxed__1_relaxed.cif,-0.4144245,Dy3ZnGa7_gen_5197_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_DyEr4Tl5_gen_1710_relaxed__1_relaxed.cif,-0.00033729523,-1.3981513722766117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyEr4Tl5_gen_1710_relaxed__1_relaxed.cif,-0.21545222,DyEr4Tl5_gen_1710_relaxed__1,4.5,2.5495097567963922
CrystalLLM-no-sg,formula_Dy3Ho5Mg_gen_7619_relaxed__1_relaxed.cif,-0.0009303242,-5.4693149554928615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Ho5Mg_gen_7619_relaxed__1_relaxed.cif,0.7515538,Dy3Ho5Mg_gen_7619_relaxed__1,4.0,2.2677868380553634
CrystalLLM-no-sg,formula_CsTl2HgCl6_gen_6737_relaxed__1_relaxed.cif,1.00113,-0.2229312543655127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsTl2HgCl6_gen_6737_relaxed__1_relaxed.cif,-1.3572637,CsTl2HgCl6_gen_6737_relaxed__1,2.2222222222222223,1.3966450099973928
CrystalLLM-no-sg,formula_Er2HfMnO6_gen_5160_relaxed__1_relaxed.cif,0.9995624,-1.0477153184852652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2HfMnO6_gen_5160_relaxed__1_relaxed.cif,-3.5582702,Er2HfMnO6_gen_5160_relaxed__1,3.3,1.4866068747318506
CrystalLLM-no-sg,formula_DyScTl2_gen_11198_relaxed__1_relaxed.cif,-0.0011626408,-0.7001758634767372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyScTl2_gen_11198_relaxed__1_relaxed.cif,-0.33065957,DyScTl2_gen_11198_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CsAgHgF4_gen_4640_relaxed__1_relaxed.cif,1.0000643,-0.7499476150935824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsAgHgF4_gen_4640_relaxed__1_relaxed.cif,-1.9341637,CsAgHgF4_gen_4640_relaxed__1,2.857142857142857,1.6413036132965795
CrystalLLM-no-sg,formula_Er(SnSe3)2_gen_10039_relaxed__1_relaxed.cif,0.9980873,-0.4728373380686796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er(SnSe3)2_gen_10039_relaxed__1_relaxed.cif,-1.3702196,Er(SnSe3)2_gen_10039_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_Cs3ErI6_gen_4761_relaxed__1_relaxed.cif,0.9971968,-1.68392439073976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3ErI6_gen_4761_relaxed__1_relaxed.cif,-1.3710952,Cs3ErI6_gen_4761_relaxed__1,3.7142857142857144,2.461955419944869
CrystalLLM-no-sg,formula_CuNi_gen_11647_relaxed__1_relaxed.cif,0.00023278221,-5.2135542192001184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuNi_gen_11647_relaxed__1_relaxed.cif,0.0135843605,CuNi_gen_11647_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Dy2ErGe2Rh5_gen_5399_relaxed__1_relaxed.cif,0.0002161786,-2.6018255127204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2ErGe2Rh5_gen_5399_relaxed__1_relaxed.cif,-0.66082656,Dy2ErGe2Rh5_gen_5399_relaxed__1,3.2,1.9390719429665317
CrystalLLM-no-sg,formula_Cs3RbNa_gen_9434_relaxed__1_relaxed.cif,0.0015252568,-0.096341873163133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3RbNa_gen_9434_relaxed__1_relaxed.cif,0.27956623,Cs3RbNa_gen_9434_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Cu(HRh)2_gen_11410_relaxed__1_relaxed.cif,-0.0017379075,-21.66334387472284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu(HRh)2_gen_11410_relaxed__1_relaxed.cif,-0.05177699,Cu(HRh)2_gen_11410_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_Cs3(TeH)2_gen_1706_relaxed__1_relaxed.cif,0.99873626,5.0430590285278015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3(TeH)2_gen_1706_relaxed__1_relaxed.cif,-0.862676,Cs3(TeH)2_gen_1706_relaxed__1,2.5714285714285716,1.9166296949998196
CrystalLLM-no-sg,formula_DyHo2(TmBi2)3_gen_636_relaxed__1_relaxed.cif,-0.0015293583,-0.1529827520689702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHo2(TmBi2)3_gen_636_relaxed__1_relaxed.cif,-0.43022722,DyHo2(TmBi2)3_gen_636_relaxed__1,5.75,3.112474899497183
CrystalLLM-no-sg,formula_Dy2TmScAs4_gen_11719_relaxed__1_relaxed.cif,-0.0010671094,-2.7260711000819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2TmScAs4_gen_11719_relaxed__1_relaxed.cif,-1.253349,Dy2TmScAs4_gen_11719_relaxed__1,4.888888888888889,2.9228769862146455
CrystalLLM-no-sg,formula_DyHPd3_gen_560_relaxed__1_relaxed.cif,-0.0010704286,-20.064073298687475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHPd3_gen_560_relaxed__1_relaxed.cif,-0.09277862,DyHPd3_gen_560_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Dy8CoPd2_gen_2203_relaxed__1_relaxed.cif,0.0002477616,-2.0991833560782927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy8CoPd2_gen_2203_relaxed__1_relaxed.cif,-0.27985108,Dy8CoPd2_gen_2203_relaxed__1,4.4,2.244994432064365
CrystalLLM-no-sg,formula_Er3Ga9Cu2_gen_1296_relaxed__1_relaxed.cif,-0.0011555254,-2.360730072082846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Ga9Cu2_gen_1296_relaxed__1_relaxed.cif,-0.11292647,Er3Ga9Cu2_gen_1296_relaxed__1,5.0,2.345207879911715
CrystalLLM-no-sg,formula_CuPd_gen_9449_relaxed__1_relaxed.cif,-0.0005124025,-5.8238589391969864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPd_gen_9449_relaxed__1_relaxed.cif,-0.10402966,CuPd_gen_9449_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_DyZnNiGe2_gen_11683_relaxed__1_relaxed.cif,-0.0009979457,-0.0941007249016787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyZnNiGe2_gen_11683_relaxed__1_relaxed.cif,-0.54590636,DyZnNiGe2_gen_11683_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_CuAgPdCl6_gen_9650_relaxed__1_relaxed.cif,1.0002832,-1.1366640247012448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuAgPdCl6_gen_9650_relaxed__1_relaxed.cif,-0.7891718,CuAgPdCl6_gen_9650_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Cs5BiO4_gen_2306_relaxed__1_relaxed.cif,0.0002954416,-0.3698442940540405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5BiO4_gen_2306_relaxed__1_relaxed.cif,0.46464792,Cs5BiO4_gen_2306_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Dy3Si3B3Ru11_gen_4217_relaxed__1_relaxed.cif,0.0005426556,-2.8110233489421166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Si3B3Ru11_gen_4217_relaxed__1_relaxed.cif,-0.584047,Dy3Si3B3Ru11_gen_4217_relaxed__1,2.5,1.2041594578792296
CrystalLLM-no-sg,formula_Dy3Y5Hf2_gen_7596_relaxed__1_relaxed.cif,-0.001763992,-0.5833600177186158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Y5Hf2_gen_7596_relaxed__1_relaxed.cif,-0.80625,Dy3Y5Hf2_gen_7596_relaxed__1,4.6,3.7469987990390385
CrystalLLM-no-sg,formula_Er3Ag2Pt5_gen_6345_relaxed__1_relaxed.cif,-0.0005252585,-0.992790976287119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3Ag2Pt5_gen_6345_relaxed__1_relaxed.cif,-0.9094176,Er3Ag2Pt5_gen_6345_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_CsGePbSe4_gen_6502_relaxed__1_relaxed.cif,0.9958638,-0.5242754381826374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsGePbSe4_gen_6502_relaxed__1_relaxed.cif,-0.7338828,CsGePbSe4_gen_6502_relaxed__1,2.0,1.3093073414159542
CrystalLLM-no-sg,formula_Cs4LaTb3S8_gen_5933_relaxed__1_relaxed.cif,0.0029807985,-1.145738580713023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs4LaTb3S8_gen_5933_relaxed__1_relaxed.cif,-1.7062068,Cs4LaTb3S8_gen_5933_relaxed__1,2.8,2.1354156504062622
CrystalLLM-no-sg,formula_Cs3Ba(GeO4)2_gen_11281_relaxed__1_relaxed.cif,1.0009239,-1.294483217471271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Ba(GeO4)2_gen_11281_relaxed__1_relaxed.cif,-2.07565,Cs3Ba(GeO4)2_gen_11281_relaxed__1,2.142857142857143,1.8844151368961315
CrystalLLM-no-sg,formula_Cs8BaF9_gen_7989_relaxed__1_relaxed.cif,-0.0019215196,-0.7584560064785059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs8BaF9_gen_7989_relaxed__1_relaxed.cif,-2.3397145,Cs8BaF9_gen_7989_relaxed__1,5.75,4.351723796382303
CrystalLLM-no-sg,formula_CuPSe3_gen_2537_relaxed__1_relaxed.cif,1.0004941,6.062924065043708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuPSe3_gen_2537_relaxed__1_relaxed.cif,0.10964897,CuPSe3_gen_2537_relaxed__1,2.6666666666666665,0.74535599249993
CrystalLLM-no-sg,formula_CuIrPdRh_gen_9643_relaxed__1_relaxed.cif,-0.0007705502,-7.34891683952464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuIrPdRh_gen_9643_relaxed__1_relaxed.cif,-0.00308083,CuIrPdRh_gen_9643_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_DyHoAlCd_gen_8384_relaxed__1_relaxed.cif,-0.0005046353,-3.5407117458226978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyHoAlCd_gen_8384_relaxed__1_relaxed.cif,0.17735714,DyHoAlCd_gen_8384_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_DyPtPb_gen_3684_relaxed__1_relaxed.cif,9.290129e-05,-2.6969855306712858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyPtPb_gen_3684_relaxed__1_relaxed.cif,-0.4191676,DyPtPb_gen_3684_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Cu3Pb3Br10_gen_2573_relaxed__1_relaxed.cif,0.9990622,-0.3795608979658316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu3Pb3Br10_gen_2573_relaxed__1_relaxed.cif,-0.7336377,Cu3Pb3Br10_gen_2573_relaxed__1,2.4,1.3564659966250536
CrystalLLM-no-sg,formula_Cu3Se4_gen_4723_relaxed__1_relaxed.cif,-0.0024457648,-1.0801914546325802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu3Se4_gen_4723_relaxed__1_relaxed.cif,-0.1349079,Cu3Se4_gen_4723_relaxed__1,5.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Er3PdRu2_gen_9874_relaxed__1_relaxed.cif,-0.0017049536,-4.3652794461954505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er3PdRu2_gen_9874_relaxed__1_relaxed.cif,0.82876694,Er3PdRu2_gen_9874_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cs3Tm(GeTe3)2_gen_191_relaxed__1_relaxed.cif,1.0006852,-0.2210777857535932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3Tm(GeTe3)2_gen_191_relaxed__1_relaxed.cif,-0.9614128,Cs3Tm(GeTe3)2_gen_191_relaxed__1,3.25,1.8314384146529925
CrystalLLM-no-sg,formula_CsBaOsWO8_gen_5176_relaxed__1_relaxed.cif,0.9992744,-3.7592358494369136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBaOsWO8_gen_5176_relaxed__1_relaxed.cif,-1.8974973,CsBaOsWO8_gen_5176_relaxed__1,2.0,1.5811388300841898
CrystalLLM-no-sg,formula_Dy2ScFeC_gen_10377_relaxed__1_relaxed.cif,-0.0012735277,-1.609358966674834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy2ScFeC_gen_10377_relaxed__1_relaxed.cif,-0.0905031,Dy2ScFeC_gen_10377_relaxed__1,3.2,1.9390719429665317
CrystalLLM-no-sg,formula_CuNi2_gen_2132_relaxed__1_relaxed.cif,0.00069470704,-1.0008825221913784e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CuNi2_gen_2132_relaxed__1_relaxed.cif,0.02301018,CuNi2_gen_2132_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cu2I3_gen_6969_relaxed__1_relaxed.cif,0.9960487,-2.679422535875712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2I3_gen_6969_relaxed__1_relaxed.cif,-0.11599961,Cu2I3_gen_6969_relaxed__1,5.6,1.3564659966250536
CrystalLLM-no-sg,formula_Dy3(ErIr)2_gen_1830_relaxed__1_relaxed.cif,-0.0005765036,-2.522718620013276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3(ErIr)2_gen_1830_relaxed__1_relaxed.cif,-0.43665066,Dy3(ErIr)2_gen_1830_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_CsRb3Na3S4_gen_2018_relaxed__1_relaxed.cif,0.00023141503,-6.165103207343012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRb3Na3S4_gen_2018_relaxed__1_relaxed.cif,0.15388212,CsRb3Na3S4_gen_2018_relaxed__1,3.6923076923076925,3.4055297878736397
CrystalLLM-no-sg,formula_Cs5(PbCl4)3_gen_11465_relaxed__1_relaxed.cif,1.0013568,-0.8014550292863566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5(PbCl4)3_gen_11465_relaxed__1_relaxed.cif,-1.8058256,Cs5(PbCl4)3_gen_11465_relaxed__1,3.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Er2CdHg5_gen_7529_relaxed__1_relaxed.cif,-0.0012422204,-1.922715918140652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Er2CdHg5_gen_7529_relaxed__1_relaxed.cif,-0.29887772,Er2CdHg5_gen_7529_relaxed__1,4.75,2.537222891273055
CrystalLLM-no-sg,formula_CsBr4_gen_4075_relaxed__1_relaxed.cif,0.99643123,-0.434596047976595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBr4_gen_4075_relaxed__1_relaxed.cif,-0.873672,CsBr4_gen_4075_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_CsKO_gen_2172_relaxed__1_relaxed.cif,0.9983611,-0.7440496086835636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKO_gen_2172_relaxed__1_relaxed.cif,-1.0579923,CsKO_gen_2172_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_CsMgTl_gen_5972_relaxed__1_relaxed.cif,-0.0016382895,-0.1404283381110693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsMgTl_gen_5972_relaxed__1_relaxed.cif,-0.06898788,CsMgTl_gen_5972_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Dy6ZnS7_gen_3808_relaxed__1_relaxed.cif,0.004246928,-2.4829881656559496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy6ZnS7_gen_3808_relaxed__1_relaxed.cif,-1.9385612,Dy6ZnS7_gen_3808_relaxed__1,2.8333333333333335,1.51840559652405
CrystalLLM-no-sg,formula_CsO10_gen_9588_relaxed__1_relaxed.cif,-2.5771558e-05,-24.962015796039843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsO10_gen_9588_relaxed__1_relaxed.cif,-0.12051548,CsO10_gen_9588_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_CsCuSbSe3_gen_6070_relaxed__1_relaxed.cif,1.0001155,-7.435967228707454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsCuSbSe3_gen_6070_relaxed__1_relaxed.cif,-0.6038741,CsCuSbSe3_gen_6070_relaxed__1,2.8333333333333335,1.4624940645653537
CrystalLLM-no-sg,formula_DyScF6_gen_2719_relaxed__1_relaxed.cif,1.001379,-4.993981000817024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyScF6_gen_2719_relaxed__1_relaxed.cif,-2.5200393,DyScF6_gen_2719_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_CsRbCoBr4_gen_8227_relaxed__1_relaxed.cif,0.9978746,-1.0180638797953596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsRbCoBr4_gen_8227_relaxed__1_relaxed.cif,-1.3288367,CsRbCoBr4_gen_8227_relaxed__1,2.857142857142857,1.2453996981544782
CrystalLLM-no-sg,formula_CsBa(HgCl4)2_gen_8052_relaxed__1_relaxed.cif,1.0017798,-0.2419623216957713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsBa(HgCl4)2_gen_8052_relaxed__1_relaxed.cif,-1.691646,CsBa(HgCl4)2_gen_8052_relaxed__1,2.1666666666666665,1.4043582955293932
CrystalLLM-no-sg,formula_DyY(GaPt)2_gen_187_relaxed__1_relaxed.cif,-0.00090928376,-0.7395029037076463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_DyY(GaPt)2_gen_187_relaxed__1_relaxed.cif,-0.8949299,DyY(GaPt)2_gen_187_relaxed__1,6.25,1.0897247358851685
CrystalLLM-no-sg,formula_Cs3TbCe2O6_gen_2790_relaxed__1_relaxed.cif,1.0029472,-3.059740966613184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs3TbCe2O6_gen_2790_relaxed__1_relaxed.cif,-2.8375614,Cs3TbCe2O6_gen_2790_relaxed__1,3.1666666666666665,2.4776781245530843
CrystalLLM-no-sg,formula_Cu2Au_gen_8106_relaxed__1_relaxed.cif,-0.0007962622,-9.517061100001117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cu2Au_gen_8106_relaxed__1_relaxed.cif,0.018564507,Cu2Au_gen_8106_relaxed__1,8.0,2.8284271247461903
CrystalLLM-no-sg,formula_Dy3Ga12Ir5_gen_1402_relaxed__1_relaxed.cif,-0.00051409006,-2.6023522897461544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Dy3Ga12Ir5_gen_1402_relaxed__1_relaxed.cif,-0.6018673,Dy3Ga12Ir5_gen_1402_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CsSrTl2I5_gen_10928_relaxed__1_relaxed.cif,-0.00031055138,-2.019881777799104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsSrTl2I5_gen_10928_relaxed__1_relaxed.cif,-1.0931429,CsSrTl2I5_gen_10928_relaxed__1,4.444444444444445,4.245549594342845
CrystalLLM-no-sg,formula_CsPrS4_gen_1577_relaxed__1_relaxed.cif,1.0008913,-9.372281089898985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsPrS4_gen_1577_relaxed__1_relaxed.cif,-1.6882329,CsPrS4_gen_1577_relaxed__1,3.2,2.0396078054371136
CrystalLLM-no-sg,formula_Cs5RbTeSe2_gen_10900_relaxed__1_relaxed.cif,0.99864376,-1.3177295938068057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_Cs5RbTeSe2_gen_10900_relaxed__1_relaxed.cif,-1.0816565,Cs5RbTeSe2_gen_10900_relaxed__1,4.888888888888889,3.9845380171202467
CrystalLLM-no-sg,formula_CsKTe2_gen_496_relaxed__1_relaxed.cif,1.0020794,-1.7697357705060868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part2/formula_CsKTe2_gen_496_relaxed__1_relaxed.cif,-0.84717834,CsKTe2_gen_496_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_La3PrNd_gen_3835_relaxed__1_relaxed.cif,-0.000776574,-0.4722864880518708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3PrNd_gen_3835_relaxed__1_relaxed.cif,0.15469652,La3PrNd_gen_3835_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_K(Na5Li)2_gen_4174_relaxed__1_relaxed.cif,-0.00034625083,-2.1003534865365602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(Na5Li)2_gen_4174_relaxed__1_relaxed.cif,-0.01553686,K(Na5Li)2_gen_4174_relaxed__1,5.2,3.124099870362662
CrystalLLM-no-sg,formula_La6AsP3Cl2_gen_2223_relaxed__1_relaxed.cif,-0.000695318,-1.2736956208300836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6AsP3Cl2_gen_2223_relaxed__1_relaxed.cif,-1.6721632,La6AsP3Cl2_gen_2223_relaxed__1,5.454545454545454,1.1570838237598051
CrystalLLM-no-sg,formula_KRbHg_gen_5959_relaxed__1_relaxed.cif,-0.0024668723,-1.1702543813649309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbHg_gen_5959_relaxed__1_relaxed.cif,-0.12711573,KRbHg_gen_5959_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_K3(CeSe3)2_gen_4887_relaxed__1_relaxed.cif,0.99730825,-2.0145896026858168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3(CeSe3)2_gen_4887_relaxed__1_relaxed.cif,-1.5722172,K3(CeSe3)2_gen_4887_relaxed__1,3.6,2.2449944320643644
CrystalLLM-no-sg,formula_La2YMg_gen_3386_relaxed__1_relaxed.cif,-0.0006872006,-9.522972009776005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2YMg_gen_3386_relaxed__1_relaxed.cif,-0.021980256,La2YMg_gen_3386_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La2NiPd3Pb4_gen_4387_relaxed__1_relaxed.cif,-8.113682e-05,-1.6570947337797015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NiPd3Pb4_gen_4387_relaxed__1_relaxed.cif,-0.31107032,La2NiPd3Pb4_gen_4387_relaxed__1,4.333333333333333,2.6246692913372702
CrystalLLM-no-sg,formula_La4CoSn7Hg2_gen_6228_relaxed__1_relaxed.cif,9.384006e-06,-2.832888279101068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4CoSn7Hg2_gen_6228_relaxed__1_relaxed.cif,-0.598015,La4CoSn7Hg2_gen_6228_relaxed__1,5.461538461538462,3.27262267479733
CrystalLLM-no-sg,formula_KNdAu2_gen_7323_relaxed__1_relaxed.cif,-0.0006831102,-1.5194433742788285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNdAu2_gen_7323_relaxed__1_relaxed.cif,-0.45386308,KNdAu2_gen_7323_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_KSrPb4_gen_10187_relaxed__1_relaxed.cif,0.0004864335,-1.4023805539563596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSrPb4_gen_10187_relaxed__1_relaxed.cif,-0.11534196,KSrPb4_gen_10187_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_KRb(TlI2)2_gen_6102_relaxed__1_relaxed.cif,0.99713504,-1.0615110740753952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb(TlI2)2_gen_6102_relaxed__1_relaxed.cif,-1.1879718,KRb(TlI2)2_gen_6102_relaxed__1,4.0,3.24037034920393
CrystalLLM-no-sg,formula_KMnTe2_gen_2692_relaxed__1_relaxed.cif,1.00545585e-05,-0.5278778402860004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMnTe2_gen_2692_relaxed__1_relaxed.cif,-0.38811016,KMnTe2_gen_2692_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_KCd6HgPb_gen_14_relaxed__1_relaxed.cif,-0.0021425597,-0.903850890427184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCd6HgPb_gen_14_relaxed__1_relaxed.cif,-0.05917041,KCd6HgPb_gen_14_relaxed__1,6.666666666666667,1.1547005383792515
CrystalLLM-no-sg,formula_KDy(AsPd)2_gen_7387_relaxed__1_relaxed.cif,0.00036991015,-1.6660182026107615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KDy(AsPd)2_gen_7387_relaxed__1_relaxed.cif,-0.83005977,KDy(AsPd)2_gen_7387_relaxed__1,7.0,3.7416573867739413
CrystalLLM-no-sg,formula_KInSe2_gen_2644_relaxed__1_relaxed.cif,0.998747,-1.131341068209007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KInSe2_gen_2644_relaxed__1_relaxed.cif,-0.638926,KInSe2_gen_2644_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_La4Tb3Ag2_gen_11896_relaxed__1_relaxed.cif,-0.0005923733,-1.4329237907172578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Tb3Ag2_gen_11896_relaxed__1_relaxed.cif,0.17512679,La4Tb3Ag2_gen_11896_relaxed__1,3.4285714285714284,1.9897697538834458
CrystalLLM-no-sg,formula_La3PSe2_gen_6236_relaxed__1_relaxed.cif,0.00019252673,-9.233212559820316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3PSe2_gen_6236_relaxed__1_relaxed.cif,-2.036838,La3PSe2_gen_6236_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La2Dy3TmTe6_gen_3591_relaxed__1_relaxed.cif,-0.000119790435,-1.0372505926914637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Dy3TmTe6_gen_3591_relaxed__1_relaxed.cif,-1.0012898,La2Dy3TmTe6_gen_3591_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_La2Co3C_gen_8857_relaxed__1_relaxed.cif,-0.0017895065,-2.105895291200259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Co3C_gen_8857_relaxed__1_relaxed.cif,-0.017783076,La2Co3C_gen_8857_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_KBaTiO4_gen_4461_relaxed__1_relaxed.cif,0.9984194,-0.7098357903047489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBaTiO4_gen_4461_relaxed__1_relaxed.cif,-2.5666394,KBaTiO4_gen_4461_relaxed__1,2.857142857142857,1.6413036132965795
CrystalLLM-no-sg,formula_La3Zn_gen_9043_relaxed__1_relaxed.cif,-0.0012790263,-0.8891117170424039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Zn_gen_9043_relaxed__1_relaxed.cif,-0.05049023,La3Zn_gen_9043_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KAl2H9_gen_1445_relaxed__1_relaxed.cif,0.9998754,-7.871988969353097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAl2H9_gen_1445_relaxed__1_relaxed.cif,-0.1265485,KAl2H9_gen_1445_relaxed__1,1.411764705882353,1.2394886768062046
CrystalLLM-no-sg,formula_KLi2Mn2Cl11_gen_11782_relaxed__1_relaxed.cif,1.0006926,-1.1947250516761034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLi2Mn2Cl11_gen_11782_relaxed__1_relaxed.cif,-1.5907446,KLi2Mn2Cl11_gen_11782_relaxed__1,2.6666666666666665,1.4452988925785866
CrystalLLM-no-sg,formula_KRbTlBr3_gen_10331_relaxed__1_relaxed.cif,1.0006313,-0.5914133571061708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbTlBr3_gen_10331_relaxed__1_relaxed.cif,-1.5588166,KRbTlBr3_gen_10331_relaxed__1,2.5714285714285716,1.7612611437054215
CrystalLLM-no-sg,formula_KNa2TlHg4_gen_4220_relaxed__1_relaxed.cif,-0.0020896643,-0.570366622385316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa2TlHg4_gen_4220_relaxed__1_relaxed.cif,-0.2131012,KNa2TlHg4_gen_4220_relaxed__1,6.75,3.992179855667828
CrystalLLM-no-sg,formula_K2TlCd3Hg4_gen_2443_relaxed__1_relaxed.cif,-0.0022314936,-0.6055736821250429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2TlCd3Hg4_gen_2443_relaxed__1_relaxed.cif,-0.1350197,K2TlCd3Hg4_gen_2443_relaxed__1,8.5,2.23606797749979
CrystalLLM-no-sg,formula_K3Rb4Hg_gen_3724_relaxed__1_relaxed.cif,-0.0022115111,-0.1998042358641427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Rb4Hg_gen_3724_relaxed__1_relaxed.cif,-0.16182342,K3Rb4Hg_gen_3724_relaxed__1,2.0,0.9258200997725514
CrystalLLM-no-sg,formula_La2BiHPd6_gen_9350_relaxed__1_relaxed.cif,-0.00065432116,-20.93930791022774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2BiHPd6_gen_9350_relaxed__1_relaxed.cif,-0.6686152,La2BiHPd6_gen_9350_relaxed__1,6.8,2.925747767665559
CrystalLLM-no-sg,formula_La3NdRh_gen_296_relaxed__1_relaxed.cif,-0.0007004775,-2.3050596305387883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3NdRh_gen_296_relaxed__1_relaxed.cif,0.35732386,La3NdRh_gen_296_relaxed__1,3.6,1.3564659966250538
CrystalLLM-no-sg,formula_K4MnSe4_gen_4189_relaxed__1_relaxed.cif,0.9971787,-9.005661449730895e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4MnSe4_gen_4189_relaxed__1_relaxed.cif,-1.1095728,K4MnSe4_gen_4189_relaxed__1,3.2222222222222223,1.6850834320114558
CrystalLLM-no-sg,formula_K4SbIO3_gen_4922_relaxed__1_relaxed.cif,-0.0028881505,-11.451213143172977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4SbIO3_gen_4922_relaxed__1_relaxed.cif,-1.3808261,K4SbIO3_gen_4922_relaxed__1,2.2222222222222223,1.314684396244359
CrystalLLM-no-sg,formula_La2AlSn_gen_6427_relaxed__1_relaxed.cif,0.0009870306,-3.251463361511096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2AlSn_gen_6427_relaxed__1_relaxed.cif,-0.6310591,La2AlSn_gen_6427_relaxed__1,3.5,2.8722813232690143
CrystalLLM-no-sg,formula_KY2I5_gen_6263_relaxed__1_relaxed.cif,0.97980404,-0.1890341261868923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KY2I5_gen_6263_relaxed__1_relaxed.cif,-1.0448796,KY2I5_gen_6263_relaxed__1,4.571428571428571,2.0603150145508513
CrystalLLM-no-sg,formula_KTl3(CoBr6)2_gen_9814_relaxed__1_relaxed.cif,0.9983653,-0.5721124337075459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl3(CoBr6)2_gen_9814_relaxed__1_relaxed.cif,-1.0859357,KTl3(CoBr6)2_gen_9814_relaxed__1,2.2857142857142856,1.2777531299998799
CrystalLLM-no-sg,formula_K6Rb(NaAu)2_gen_11393_relaxed__1_relaxed.cif,-0.0028279647,-0.2201647784957284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K6Rb(NaAu)2_gen_11393_relaxed__1_relaxed.cif,-0.22632264,K6Rb(NaAu)2_gen_11393_relaxed__1,2.888888888888889,3.2470309324894346
CrystalLLM-no-sg,formula_KBa(CuAs)2_gen_7631_relaxed__1_relaxed.cif,1.0017531,-6.189975778583685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBa(CuAs)2_gen_7631_relaxed__1_relaxed.cif,-0.5940942,KBa(CuAs)2_gen_7631_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_KNa2TlHg_gen_8771_relaxed__1_relaxed.cif,-0.0024095103,-0.2347516482013998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa2TlHg_gen_8771_relaxed__1_relaxed.cif,-0.11508529,KNa2TlHg_gen_8771_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_La3Zn2_gen_497_relaxed__1_relaxed.cif,-0.0008963309,-1.0085477499268033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Zn2_gen_497_relaxed__1_relaxed.cif,-0.21954241,La3Zn2_gen_497_relaxed__1,8.8,2.925747767665559
CrystalLLM-no-sg,formula_K3CuSe2_gen_8533_relaxed__1_relaxed.cif,0.00013365597,-4.55345430373626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3CuSe2_gen_8533_relaxed__1_relaxed.cif,-0.020322993,K3CuSe2_gen_8533_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KInSbTe4_gen_11900_relaxed__1_relaxed.cif,1.000876,-0.0116432195788865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KInSbTe4_gen_11900_relaxed__1_relaxed.cif,-0.37187618,KInSbTe4_gen_11900_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_La2LuTl_gen_1917_relaxed__1_relaxed.cif,-0.0003494732,-0.5661901215289658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2LuTl_gen_1917_relaxed__1_relaxed.cif,-0.17628764,La2LuTl_gen_1917_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KRb3_gen_3579_relaxed__1_relaxed.cif,0.00041382015,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb3_gen_3579_relaxed__1_relaxed.cif,,KRb3_gen_3579_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KCd3Pt_gen_1307_relaxed__1_relaxed.cif,0.00017015263,-0.2458530346920575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCd3Pt_gen_1307_relaxed__1_relaxed.cif,-0.2193713,KCd3Pt_gen_1307_relaxed__1,3.0,1.6733200530681511
CrystalLLM-no-sg,formula_KSrCu4F12_gen_7197_relaxed__1_relaxed.cif,-0.0004008636,-4.927878714241017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSrCu4F12_gen_7197_relaxed__1_relaxed.cif,-2.2108436,KSrCu4F12_gen_7197_relaxed__1,2.5714285714285716,1.8405855323893037
CrystalLLM-no-sg,formula_KRb2CdF5_gen_9833_relaxed__1_relaxed.cif,0.99890125,-2.8187730980758365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2CdF5_gen_9833_relaxed__1_relaxed.cif,-2.7545202,KRb2CdF5_gen_9833_relaxed__1,3.111111111111111,2.23330569358242
CrystalLLM-no-sg,formula_La2MgGaRu_gen_10848_relaxed__1_relaxed.cif,0.000242237,-1.7592099734898794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2MgGaRu_gen_10848_relaxed__1_relaxed.cif,-0.14059332,La2MgGaRu_gen_10848_relaxed__1,5.0,4.123105625617661
CrystalLLM-no-sg,formula_K2CuH5Ru_gen_4613_relaxed__1_relaxed.cif,0.28909534,-23.704911705003497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CuH5Ru_gen_4613_relaxed__1_relaxed.cif,0.10320625,K2CuH5Ru_gen_4613_relaxed__1,2.2222222222222223,2.249828525701843
CrystalLLM-no-sg,formula_La2Sm5In_gen_488_relaxed__1_relaxed.cif,-0.00048237666,-3.044195485050807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sm5In_gen_488_relaxed__1_relaxed.cif,0.26536557,La2Sm5In_gen_488_relaxed__1,4.571428571428571,1.9897697538834458
CrystalLLM-no-sg,formula_La2Pr3Rh2_gen_4086_relaxed__1_relaxed.cif,-0.0011883937,-6.883033045156133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pr3Rh2_gen_4086_relaxed__1_relaxed.cif,-0.5776624,La2Pr3Rh2_gen_4086_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_K2PbCN_gen_3951_relaxed__1_relaxed.cif,0.99759805,-0.7851478790904145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2PbCN_gen_3951_relaxed__1_relaxed.cif,-0.2813953,K2PbCN_gen_3951_relaxed__1,1.6,0.8
CrystalLLM-no-sg,formula_IrRu2_gen_8102_relaxed__1_relaxed.cif,-0.0013335794,-9.553095355114104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_IrRu2_gen_8102_relaxed__1_relaxed.cif,-0.049100906,IrRu2_gen_8102_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K2RbCdF5_gen_6309_relaxed__1_relaxed.cif,0.003916107,-5.735008364057104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbCdF5_gen_6309_relaxed__1_relaxed.cif,-2.3043566,K2RbCdF5_gen_6309_relaxed__1,4.615384615384615,4.731863538224522
CrystalLLM-no-sg,formula_K3NaCd8_gen_10957_relaxed__1_relaxed.cif,-0.0013394058,-0.6260113082583125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3NaCd8_gen_10957_relaxed__1_relaxed.cif,-0.11381383,K3NaCd8_gen_10957_relaxed__1,5.571428571428571,1.5452362609131383
CrystalLLM-no-sg,formula_KSnPb_gen_2403_relaxed__1_relaxed.cif,0.9966539,-1.2489275508523925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSnPb_gen_2403_relaxed__1_relaxed.cif,-0.18296584,KSnPb_gen_2403_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_K3Na_gen_7623_relaxed__1_relaxed.cif,-0.00034920126,-1.475104692262833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Na_gen_7623_relaxed__1_relaxed.cif,-0.0030064136,K3Na_gen_7623_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La4ErTl4Pb_gen_3059_relaxed__1_relaxed.cif,-6.0372055e-05,-0.3319248858479708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4ErTl4Pb_gen_3059_relaxed__1_relaxed.cif,-0.39081997,La4ErTl4Pb_gen_3059_relaxed__1,5.6,2.6153393661244038
CrystalLLM-no-sg,formula_K(Ca2Pd)3_gen_4549_relaxed__1_relaxed.cif,-0.0014654994,-0.5666042474285653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(Ca2Pd)3_gen_4549_relaxed__1_relaxed.cif,-0.110274404,K(Ca2Pd)3_gen_4549_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_La2Pr2(Cd4In)3_gen_11841_relaxed__1_relaxed.cif,-0.001081232,-1.070767870207063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pr2(Cd4In)3_gen_11841_relaxed__1_relaxed.cif,-0.2673278,La2Pr2(Cd4In)3_gen_11841_relaxed__1,5.444444444444445,3.2697642154582582
CrystalLLM-no-sg,formula_La2DyHg_gen_2131_relaxed__1_relaxed.cif,-0.0016944781,-7.170559207230254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2DyHg_gen_2131_relaxed__1_relaxed.cif,-0.23578134,La2DyHg_gen_2131_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_La2AlTlF8_gen_10574_relaxed__1_relaxed.cif,1.0023943,-10.418386253431608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2AlTlF8_gen_10574_relaxed__1_relaxed.cif,-3.4578779,La2AlTlF8_gen_10574_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_KCdInGa2_gen_2255_relaxed__1_relaxed.cif,-0.0014234409,-1.9951247115162247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCdInGa2_gen_2255_relaxed__1_relaxed.cif,0.14890596,KCdInGa2_gen_2255_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_KSn2Pd_gen_3717_relaxed__1_relaxed.cif,0.001176443,-2.5822242314607275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSn2Pd_gen_3717_relaxed__1_relaxed.cif,-0.25195253,KSn2Pd_gen_3717_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_K2NaHg_gen_1899_relaxed__1_relaxed.cif,-0.0014822409,4.001967851180355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaHg_gen_1899_relaxed__1_relaxed.cif,-0.2038894,K2NaHg_gen_1899_relaxed__1,5.6,3.2
CrystalLLM-no-sg,formula_K2CrTe3_gen_6853_relaxed__1_relaxed.cif,0.99963486,-1.518192000279902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CrTe3_gen_6853_relaxed__1_relaxed.cif,-0.78200924,K2CrTe3_gen_6853_relaxed__1,3.5,1.707825127659933
CrystalLLM-no-sg,formula_K5Ba2NdI12_gen_9861_relaxed__1_relaxed.cif,1.0000607,-0.5808371624123069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Ba2NdI12_gen_9861_relaxed__1_relaxed.cif,-1.6873306,K5Ba2NdI12_gen_9861_relaxed__1,1.9285714285714286,1.4374722712498649
CrystalLLM-no-sg,formula_K6Cd2OF_gen_1181_relaxed__1_relaxed.cif,0.0013339333,-0.3423015751338072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K6Cd2OF_gen_1181_relaxed__1_relaxed.cif,-1.2504998,K6Cd2OF_gen_1181_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_KV2F7_gen_10874_relaxed__1_relaxed.cif,1.0010836,-5.602280200146331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KV2F7_gen_10874_relaxed__1_relaxed.cif,-3.1984134,KV2F7_gen_10874_relaxed__1,2.6,1.7435595774162693
CrystalLLM-no-sg,formula_K4H4Pt_gen_6074_relaxed__1_relaxed.cif,0.9297838,-32.13233285849444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4H4Pt_gen_6074_relaxed__1_relaxed.cif,-0.1696866,K4H4Pt_gen_6074_relaxed__1,2.75,3.031088913245535
CrystalLLM-no-sg,formula_KMnCuSe3_gen_11695_relaxed__1_relaxed.cif,0.0018617958,8.074184936866622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMnCuSe3_gen_11695_relaxed__1_relaxed.cif,-0.71497023,KMnCuSe3_gen_11695_relaxed__1,4.5,2.140872096444188
CrystalLLM-no-sg,formula_K4Tl3Cl13_gen_5562_relaxed__1_relaxed.cif,1.0009031,-2.4412344235484738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Tl3Cl13_gen_5562_relaxed__1_relaxed.cif,-1.8090645,K4Tl3Cl13_gen_5562_relaxed__1,2.7333333333333334,2.2350739485653612
CrystalLLM-no-sg,formula_La5Tb6Er_gen_5061_relaxed__1_relaxed.cif,-0.00027704984,-1.463039191015435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Tb6Er_gen_5061_relaxed__1_relaxed.cif,0.09899193,La5Tb6Er_gen_5061_relaxed__1,4.714285714285714,3.282607226593159
CrystalLLM-no-sg,formula_K3Pb(SeO3)2_gen_1729_relaxed__1_relaxed.cif,0.99858105,-0.3317517550808829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Pb(SeO3)2_gen_1729_relaxed__1_relaxed.cif,-1.2325803,K3Pb(SeO3)2_gen_1729_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-no-sg,formula_La2Al3Rh4_gen_3705_relaxed__1_relaxed.cif,7.029995e-05,-1.8369165003168908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Al3Rh4_gen_3705_relaxed__1_relaxed.cif,-0.8033241,La2Al3Rh4_gen_3705_relaxed__1,3.25,1.3919410907075054
CrystalLLM-no-sg,formula_La2PrY3_gen_8620_relaxed__1_relaxed.cif,-0.0010197945,-2.743376886653845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PrY3_gen_8620_relaxed__1_relaxed.cif,0.61816597,La2PrY3_gen_8620_relaxed__1,4.857142857142857,2.099562636671296
CrystalLLM-no-sg,formula_K2TlPt2_gen_8358_relaxed__1_relaxed.cif,-0.0018780455,-0.9331914838641254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2TlPt2_gen_8358_relaxed__1_relaxed.cif,-0.11222586,K2TlPt2_gen_8358_relaxed__1,3.2,1.469693845669907
CrystalLLM-no-sg,formula_K6I2O7F3_gen_11590_relaxed__1_relaxed.cif,0.99842703,-1.628168764299846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K6I2O7F3_gen_11590_relaxed__1_relaxed.cif,-1.8157122,K6I2O7F3_gen_11590_relaxed__1,2.375,1.3169567191065923
CrystalLLM-no-sg,formula_La2YAg_gen_1408_relaxed__1_relaxed.cif,0.00016854331,-8.614005886203705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2YAg_gen_1408_relaxed__1_relaxed.cif,-0.14566572,La2YAg_gen_1408_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_KH6NCl4_gen_4023_relaxed__1_relaxed.cif,1.0058138,-11.901792352156647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KH6NCl4_gen_4023_relaxed__1_relaxed.cif,0.21901968,KH6NCl4_gen_4023_relaxed__1,2.1818181818181817,2.16661368869327
CrystalLLM-no-sg,formula_KH3Pd_gen_3331_relaxed__1_relaxed.cif,-5.1029027e-05,-6.97323028469924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KH3Pd_gen_3331_relaxed__1_relaxed.cif,-0.071534395,KH3Pd_gen_3331_relaxed__1,3.5,4.330127018922194
CrystalLLM-no-sg,formula_KSn_gen_10021_relaxed__1_relaxed.cif,0.0008090474,-0.040406415636105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSn_gen_10021_relaxed__1_relaxed.cif,0.380514,KSn_gen_10021_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_KS2_gen_5240_relaxed__1_relaxed.cif,0.038752798,-0.075830081536357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KS2_gen_5240_relaxed__1_relaxed.cif,-0.92532456,KS2_gen_5240_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_K3(CdHg2)2_gen_1762_relaxed__1_relaxed.cif,-0.0018315315,-0.9480632093978352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3(CdHg2)2_gen_1762_relaxed__1_relaxed.cif,-0.18733245,K3(CdHg2)2_gen_1762_relaxed__1,4.125,3.4437443284889775
CrystalLLM-no-sg,formula_La5Al2Ru2O11_gen_8846_relaxed__1_relaxed.cif,1.0003197,-1.2044600187609529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Al2Ru2O11_gen_8846_relaxed__1_relaxed.cif,-3.0477777,La5Al2Ru2O11_gen_8846_relaxed__1,2.5789473684210527,1.5666185332776017
CrystalLLM-no-sg,formula_K6Rb2HgAu2_gen_4284_relaxed__1_relaxed.cif,-0.002615884,-1.0711328155722857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K6Rb2HgAu2_gen_4284_relaxed__1_relaxed.cif,-0.24185339,K6Rb2HgAu2_gen_4284_relaxed__1,2.888888888888889,3.2470309324894346
CrystalLLM-no-sg,formula_K(SbAu)2_gen_7698_relaxed__1_relaxed.cif,-0.0014510565,-0.6827897867033627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(SbAu)2_gen_7698_relaxed__1_relaxed.cif,-0.37448984,K(SbAu)2_gen_7698_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_K3NaBr2_gen_7819_relaxed__1_relaxed.cif,-0.0014518909,-6.336049487916252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3NaBr2_gen_7819_relaxed__1_relaxed.cif,-1.3593034,K3NaBr2_gen_7819_relaxed__1,6.0,3.0
CrystalLLM-no-sg,formula_La3Sc5Ge4_gen_10172_relaxed__1_relaxed.cif,-0.0006950982,-8.594724285503583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Sc5Ge4_gen_10172_relaxed__1_relaxed.cif,-0.54172105,La3Sc5Ge4_gen_10172_relaxed__1,5.25,2.7726341266023544
CrystalLLM-no-sg,formula_La13Ga2Rh5_gen_9265_relaxed__1_relaxed.cif,-0.00012410432,-2.1087023309636512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La13Ga2Rh5_gen_9265_relaxed__1_relaxed.cif,-0.68288136,La13Ga2Rh5_gen_9265_relaxed__1,3.3846153846153846,1.7775723089678988
CrystalLLM-no-sg,formula_KLi2GaF8_gen_2057_relaxed__1_relaxed.cif,1.0006607,-1.878241047382444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLi2GaF8_gen_2057_relaxed__1_relaxed.cif,-2.7242975,KLi2GaF8_gen_2057_relaxed__1,3.0,1.35400640077266
CrystalLLM-no-sg,formula_La(Cu2Pd)3_gen_8606_relaxed__1_relaxed.cif,0.0016867258,-3.708445756156166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(Cu2Pd)3_gen_8606_relaxed__1_relaxed.cif,0.21277499,La(Cu2Pd)3_gen_8606_relaxed__1,4.5,5.049752469181039
CrystalLLM-no-sg,formula_KCu2AsO4_gen_3651_relaxed__1_relaxed.cif,2.6762486e-05,-5.540189989132729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCu2AsO4_gen_3651_relaxed__1_relaxed.cif,-0.61885965,KCu2AsO4_gen_3651_relaxed__1,4.25,3.7332961307670196
CrystalLLM-no-sg,formula_K2BaHfS4_gen_9764_relaxed__1_relaxed.cif,1.0030938,-5.304523587606655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaHfS4_gen_9764_relaxed__1_relaxed.cif,-1.5516667,K2BaHfS4_gen_9764_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_K2HgAu_gen_10797_relaxed__1_relaxed.cif,-0.0023190603,-0.8718743208140991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2HgAu_gen_10797_relaxed__1_relaxed.cif,-0.2693858,K2HgAu_gen_10797_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_La2Y3_gen_3138_relaxed__1_relaxed.cif,-0.0006218776,-4.281746439104837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Y3_gen_3138_relaxed__1_relaxed.cif,0.01983641,La2Y3_gen_3138_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La3Hf(TlTe2)4_gen_5421_relaxed__1_relaxed.cif,-0.00076065585,-0.4602886775485901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Hf(TlTe2)4_gen_5421_relaxed__1_relaxed.cif,-0.7346102,La3Hf(TlTe2)4_gen_5421_relaxed__1,4.222222222222222,3.3591592128513272
CrystalLLM-no-sg,formula_KHgSbAu_gen_4477_relaxed__1_relaxed.cif,-0.0016763806,-8.305289364994997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KHgSbAu_gen_4477_relaxed__1_relaxed.cif,-0.32966262,KHgSbAu_gen_4477_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_La2FeGe2_gen_4838_relaxed__1_relaxed.cif,-0.0004614368,-0.8998381764256689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2FeGe2_gen_4838_relaxed__1_relaxed.cif,-0.5698689,La2FeGe2_gen_4838_relaxed__1,2.8,2.6381811916545836
CrystalLLM-no-sg,formula_KTl2SnHg4_gen_2660_relaxed__1_relaxed.cif,0.00089268386,-0.9310816064881732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl2SnHg4_gen_2660_relaxed__1_relaxed.cif,-0.11014137,KTl2SnHg4_gen_2660_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_K2RbTeCl8_gen_2887_relaxed__1_relaxed.cif,0.9950067,-3.9504641763287394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbTeCl8_gen_2887_relaxed__1_relaxed.cif,-1.0681243,K2RbTeCl8_gen_2887_relaxed__1,5.2,1.4696938456699067
CrystalLLM-no-sg,formula_K4Y3MoO8_gen_1460_relaxed__1_relaxed.cif,-0.0011741072,-3.545762340109407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Y3MoO8_gen_1460_relaxed__1_relaxed.cif,-1.0761795,K4Y3MoO8_gen_1460_relaxed__1,4.3076923076923075,1.0658774200423862
CrystalLLM-no-sg,formula_La2MgTl_gen_554_relaxed__1_relaxed.cif,-0.00057837367,-1.0058823925696738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2MgTl_gen_554_relaxed__1_relaxed.cif,-0.293075,La2MgTl_gen_554_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_La2Tb3Tl2_gen_5871_relaxed__1_relaxed.cif,4.2822212e-05,-1.351377576229776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Tb3Tl2_gen_5871_relaxed__1_relaxed.cif,-0.18065879,La2Tb3Tl2_gen_5871_relaxed__1,5.333333333333333,2.748737083745107
CrystalLLM-no-sg,formula_La2FeN3_gen_7894_relaxed__1_relaxed.cif,-0.0006441027,-1.2605531846913252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2FeN3_gen_7894_relaxed__1_relaxed.cif,-1.1687479,La2FeN3_gen_7894_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_La2TbSn_gen_7697_relaxed__1_relaxed.cif,0.00011084974,-1.7110766764181045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2TbSn_gen_7697_relaxed__1_relaxed.cif,-0.27725762,La2TbSn_gen_7697_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_La2HoTlN_gen_9789_relaxed__1_relaxed.cif,-0.00072203577,-5.88598865256263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2HoTlN_gen_9789_relaxed__1_relaxed.cif,-0.563576,La2HoTlN_gen_9789_relaxed__1,2.8,1.9390719429665317
CrystalLLM-no-sg,formula_La2AlSi3Ni4_gen_5950_relaxed__1_relaxed.cif,-0.00032994896,-2.016687874273383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2AlSi3Ni4_gen_5950_relaxed__1_relaxed.cif,-0.76267374,La2AlSi3Ni4_gen_5950_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_La4Tm3S8_gen_4951_relaxed__1_relaxed.cif,-0.00069036335,-3.941460345700184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Tm3S8_gen_4951_relaxed__1_relaxed.cif,-1.6776731,La4Tm3S8_gen_4951_relaxed__1,7.2727272727272725,0.44536177141512323
CrystalLLM-no-sg,formula_K2BiI6_gen_7430_relaxed__1_relaxed.cif,0.9984344,-0.1904920314725606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BiI6_gen_7430_relaxed__1_relaxed.cif,-0.99449456,K2BiI6_gen_7430_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_KTbAg2F8_gen_2029_relaxed__1_relaxed.cif,0.9996513,-2.856367722558488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTbAg2F8_gen_2029_relaxed__1_relaxed.cif,-2.7027817,KTbAg2F8_gen_2029_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_La2Si3Ge_gen_7665_relaxed__1_relaxed.cif,-9.7207725e-05,-0.1754914315213495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Si3Ge_gen_7665_relaxed__1_relaxed.cif,-0.6671567,La2Si3Ge_gen_7665_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_La2Cu4SiGe3_gen_6407_relaxed__1_relaxed.cif,-0.00019270927,-3.303245535542056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Cu4SiGe3_gen_6407_relaxed__1_relaxed.cif,-0.22085014,La2Cu4SiGe3_gen_6407_relaxed__1,3.4,2.416609194718914
CrystalLLM-no-sg,formula_KRbAu_gen_5142_relaxed__1_relaxed.cif,0.00096004456,-7.664992568714233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbAu_gen_5142_relaxed__1_relaxed.cif,-0.27647886,KRbAu_gen_5142_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_La4Dy3Te8_gen_10890_relaxed__1_relaxed.cif,0.015348015,-0.388722590964624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Dy3Te8_gen_10890_relaxed__1_relaxed.cif,-1.6042103,La4Dy3Te8_gen_10890_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-no-sg,formula_KBa(YS2)2_gen_6336_relaxed__1_relaxed.cif,-0.0012442917,-2.170507650775149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBa(YS2)2_gen_6336_relaxed__1_relaxed.cif,-2.1387186,KBa(YS2)2_gen_6336_relaxed__1,4.25,2.9047375096555625
CrystalLLM-no-sg,formula_La3NdHo3In5_gen_1839_relaxed__1_relaxed.cif,0.0008658655,-1.8800667206002069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3NdHo3In5_gen_1839_relaxed__1_relaxed.cif,-0.018231079,La3NdHo3In5_gen_1839_relaxed__1,3.1,0.7000000000000001
CrystalLLM-no-sg,formula_K3Rb10Na3_gen_1735_relaxed__1_relaxed.cif,0.0030170716,-8.472196038779291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Rb10Na3_gen_1735_relaxed__1_relaxed.cif,-1.0751497,K3Rb10Na3_gen_1735_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_KCe2YS4_gen_4229_relaxed__1_relaxed.cif,-0.0014995113,-0.0799128112635855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCe2YS4_gen_4229_relaxed__1_relaxed.cif,-2.1154823,KCe2YS4_gen_4229_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_K2TiS3_gen_8117_relaxed__1_relaxed.cif,0.99823654,-0.4253409416529949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2TiS3_gen_8117_relaxed__1_relaxed.cif,-1.5397063,K2TiS3_gen_8117_relaxed__1,3.0,1.5275252316519468
CrystalLLM-no-sg,formula_La2Be2PdN3_gen_3532_relaxed__1_relaxed.cif,-9.641051e-06,-12.46959909827238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Be2PdN3_gen_3532_relaxed__1_relaxed.cif,-1.1779565,La2Be2PdN3_gen_3532_relaxed__1,3.5,3.605551275463989
CrystalLLM-no-sg,formula_La2Pd15Pb2_gen_3478_relaxed__1_relaxed.cif,-0.0008756481,-1.1220647959431929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pd15Pb2_gen_3478_relaxed__1_relaxed.cif,-0.4663665,La2Pd15Pb2_gen_3478_relaxed__1,7.333333333333333,1.414213562373095
CrystalLLM-no-sg,formula_La2Tb(PrSm2)2_gen_9769_relaxed__1_relaxed.cif,-0.0001934208,-0.8850211525917625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Tb(PrSm2)2_gen_9769_relaxed__1_relaxed.cif,-0.40906706,La2Tb(PrSm2)2_gen_9769_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_KBi3Au2_gen_11448_relaxed__1_relaxed.cif,-0.00061416253,-0.444662715615803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBi3Au2_gen_11448_relaxed__1_relaxed.cif,-0.19293857,KBi3Au2_gen_11448_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_K3Mn5F12_gen_7767_relaxed__1_relaxed.cif,1.0002568,-0.0478941873861036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Mn5F12_gen_7767_relaxed__1_relaxed.cif,-2.8159068,K3Mn5F12_gen_7767_relaxed__1,3.0555555555555554,1.3933262448871615
CrystalLLM-no-sg,formula_KAg2PbCl6_gen_7997_relaxed__1_relaxed.cif,1.0030664,-0.2654260079045428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAg2PbCl6_gen_7997_relaxed__1_relaxed.cif,-1.2569472,KAg2PbCl6_gen_7997_relaxed__1,3.8,1.469693845669907
CrystalLLM-no-sg,formula_K2RbSnF6_gen_7099_relaxed__1_relaxed.cif,0.9971963,-3.790193325073776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbSnF6_gen_7099_relaxed__1_relaxed.cif,-2.2112138,K2RbSnF6_gen_7099_relaxed__1,2.2222222222222223,2.249828525701843
CrystalLLM-no-sg,formula_K2SmDyS4_gen_5394_relaxed__1_relaxed.cif,-0.0014271252,-3.587613487366345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2SmDyS4_gen_5394_relaxed__1_relaxed.cif,-1.95339,K2SmDyS4_gen_5394_relaxed__1,4.0,2.29128784747792
CrystalLLM-no-sg,formula_KBeBr3_gen_7016_relaxed__1_relaxed.cif,0.9986913,-2.1487380100869182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBeBr3_gen_7016_relaxed__1_relaxed.cif,-1.5777843,KBeBr3_gen_7016_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_La2ErIn_gen_11069_relaxed__1_relaxed.cif,-0.00030770898,-1.6542580093805008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ErIn_gen_11069_relaxed__1_relaxed.cif,0.3277389,La2ErIn_gen_11069_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_K2H4PtAu_gen_3862_relaxed__1_relaxed.cif,-0.0013055466,-36.91110012471503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2H4PtAu_gen_3862_relaxed__1_relaxed.cif,-0.24918726,K2H4PtAu_gen_3862_relaxed__1,2.6,2.727636339397171
CrystalLLM-no-sg,formula_K4Li4TlCl11_gen_7218_relaxed__1_relaxed.cif,1.0004128,-3.4948586526144063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Li4TlCl11_gen_7218_relaxed__1_relaxed.cif,-1.9187746,K4Li4TlCl11_gen_7218_relaxed__1,2.5454545454545454,1.5587661999529314
CrystalLLM-no-sg,formula_K2NaAlBr6_gen_3614_relaxed__1_relaxed.cif,0.995906,-0.8480130916434215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaAlBr6_gen_3614_relaxed__1_relaxed.cif,-1.8171473,K2NaAlBr6_gen_3614_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_K2Se2N_gen_9727_relaxed__1_relaxed.cif,0.9995972,-8.229344130527567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Se2N_gen_9727_relaxed__1_relaxed.cif,-0.5340339,K2Se2N_gen_9727_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_IrPt2Rh_gen_4336_relaxed__1_relaxed.cif,-0.0013455488,-4.047064630358698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_IrPt2Rh_gen_4336_relaxed__1_relaxed.cif,0.323288,IrPt2Rh_gen_4336_relaxed__1,6.0,1.2649110640673518
CrystalLLM-no-sg,formula_K3Tb2NdSe6_gen_1292_relaxed__1_relaxed.cif,0.99947536,-0.2979150567385699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Tb2NdSe6_gen_1292_relaxed__1_relaxed.cif,-1.9176756,K3Tb2NdSe6_gen_1292_relaxed__1,3.5833333333333335,1.70579079087156
CrystalLLM-no-sg,formula_KCl3F4_gen_3917_relaxed__1_relaxed.cif,1.0016537,-2.679123258399596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCl3F4_gen_3917_relaxed__1_relaxed.cif,-1.4300346,KCl3F4_gen_3917_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_K3Mg(HgBi)3_gen_1154_relaxed__1_relaxed.cif,0.9967605,-0.0307956801970294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Mg(HgBi)3_gen_1154_relaxed__1_relaxed.cif,-0.39514643,K3Mg(HgBi)3_gen_1154_relaxed__1,4.625,2.54644359843292
CrystalLLM-no-sg,formula_KRbZnGa_gen_8229_relaxed__1_relaxed.cif,-0.0030780546,-0.144655293701165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbZnGa_gen_8229_relaxed__1_relaxed.cif,0.23381168,KRbZnGa_gen_8229_relaxed__1,8.0,7.0710678118654755
CrystalLLM-no-sg,formula_K2NdSnS4_gen_11506_relaxed__1_relaxed.cif,-0.0021787472,-2.00082074372755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NdSnS4_gen_11506_relaxed__1_relaxed.cif,-1.2512711,K2NdSnS4_gen_11506_relaxed__1,6.5,2.3979157616563596
CrystalLLM-no-sg,formula_K12HAu4F_gen_10657_relaxed__1_relaxed.cif,0.9989356,-0.196322930212034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K12HAu4F_gen_10657_relaxed__1_relaxed.cif,-0.39668155,K12HAu4F_gen_10657_relaxed__1,4.666666666666667,3.6270588023294517
CrystalLLM-no-sg,formula_K8O3_gen_372_relaxed__1_relaxed.cif,1.0004525,-1.05820437670159e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K8O3_gen_372_relaxed__1_relaxed.cif,-1.303401,K8O3_gen_372_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_KBaSe2O7_gen_7750_relaxed__1_relaxed.cif,0.9958451,-1.452925383974271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBaSe2O7_gen_7750_relaxed__1_relaxed.cif,-1.3349915,KBaSe2O7_gen_7750_relaxed__1,2.8,2.7129319932501073
CrystalLLM-no-sg,formula_La3Nd5Au2_gen_9071_relaxed__1_relaxed.cif,0.00075311214,-1.0406156840320844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Nd5Au2_gen_9071_relaxed__1_relaxed.cif,-2.108521,La3Nd5Au2_gen_9071_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_La2NdSmHo2_gen_11087_relaxed__1_relaxed.cif,0.002993323,-0.1572858834459138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NdSmHo2_gen_11087_relaxed__1_relaxed.cif,-3.158985,La2NdSmHo2_gen_11087_relaxed__1,3.25,1.0897247358851685
CrystalLLM-no-sg,formula_KBaSb_gen_6341_relaxed__1_relaxed.cif,1.0024345,-0.013048041007963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBaSb_gen_6341_relaxed__1_relaxed.cif,-0.82997465,KBaSb_gen_6341_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_La5Pt3Br4_gen_5290_relaxed__1_relaxed.cif,0.0015158951,-1.3394850027948515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Pt3Br4_gen_5290_relaxed__1_relaxed.cif,-1.8994914,La5Pt3Br4_gen_5290_relaxed__1,2.727272727272727,0.7496555682941201
CrystalLLM-no-sg,formula_K2Cl3_gen_535_relaxed__1_relaxed.cif,1.0021704,-0.1617388017847065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Cl3_gen_535_relaxed__1_relaxed.cif,-1.874906,K2Cl3_gen_535_relaxed__1,2.6,0.9165151389911681
CrystalLLM-no-sg,formula_La4NCl7_gen_2176_relaxed__1_relaxed.cif,-0.0006509125,-8.260194899739814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4NCl7_gen_2176_relaxed__1_relaxed.cif,-2.4417422,La4NCl7_gen_2176_relaxed__1,3.8181818181818183,1.3360853142453697
CrystalLLM-no-sg,formula_KPr(SbAu)2_gen_6806_relaxed__1_relaxed.cif,-0.00016901642,-0.8686943148036387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPr(SbAu)2_gen_6806_relaxed__1_relaxed.cif,-0.592211,KPr(SbAu)2_gen_6806_relaxed__1,5.0,4.58257569495584
CrystalLLM-no-sg,formula_La3SmPt8_gen_7331_relaxed__1_relaxed.cif,-0.00055845827,-1.0148391092655231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3SmPt8_gen_7331_relaxed__1_relaxed.cif,-0.9871428,La3SmPt8_gen_7331_relaxed__1,5.0,2.23606797749979
CrystalLLM-no-sg,formula_KHg3Au_gen_2_relaxed__1_relaxed.cif,-0.0025212914,-1.1738830062094712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KHg3Au_gen_2_relaxed__1_relaxed.cif,-0.13067666,KHg3Au_gen_2_relaxed__1,2.4,1.4966629547095764
CrystalLLM-no-sg,formula_K2HgAu2_gen_8273_relaxed__1_relaxed.cif,-0.0032210313,-6.592457391784314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2HgAu2_gen_8273_relaxed__1_relaxed.cif,-0.34344652,K2HgAu2_gen_8273_relaxed__1,4.4,2.5768197453450252
CrystalLLM-no-sg,formula_La2Pr6HoEr3_gen_1271_relaxed__1_relaxed.cif,-0.0007074103,-1.9323482289622296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pr6HoEr3_gen_1271_relaxed__1_relaxed.cif,0.018118903,La2Pr6HoEr3_gen_1271_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_La3Tb(HoHg)4_gen_1766_relaxed__1_relaxed.cif,-0.0019085705,-0.0908507666365204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tb(HoHg)4_gen_1766_relaxed__1_relaxed.cif,-0.4893455,La3Tb(HoHg)4_gen_1766_relaxed__1,6.7,1.1874342087037917
CrystalLLM-no-sg,formula_La2Tb8Mg_gen_6035_relaxed__1_relaxed.cif,-0.00042005256,-0.0509787392351515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Tb8Mg_gen_6035_relaxed__1_relaxed.cif,0.0130506605,La2Tb8Mg_gen_6035_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_La2CuSi4Ni3_gen_9955_relaxed__1_relaxed.cif,-0.00016261637,-6.320773631776131e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CuSi4Ni3_gen_9955_relaxed__1_relaxed.cif,-0.69383407,La2CuSi4Ni3_gen_9955_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_KTl2CdInPb_gen_3514_relaxed__1_relaxed.cif,4.403293e-06,-0.6938666909969267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl2CdInPb_gen_3514_relaxed__1_relaxed.cif,-0.060773566,KTl2CdInPb_gen_3514_relaxed__1,5.2,2.6381811916545836
CrystalLLM-no-sg,formula_KSe2F7_gen_6655_relaxed__1_relaxed.cif,0.9997935,-0.9389895562558096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSe2F7_gen_6655_relaxed__1_relaxed.cif,-2.261022,KSe2F7_gen_6655_relaxed__1,2.2222222222222223,2.199887763691481
CrystalLLM-no-sg,formula_K3Ba2Bi3O10_gen_2150_relaxed__1_relaxed.cif,0.9995103,-0.2506053219254255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ba2Bi3O10_gen_2150_relaxed__1_relaxed.cif,-1.5625603,K3Ba2Bi3O10_gen_2150_relaxed__1,2.1666666666666665,1.2133516482134197
CrystalLLM-no-sg,formula_K2Li6Mn2O7F_gen_3870_relaxed__1_relaxed.cif,0.9988593,-0.1774606088777435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Li6Mn2O7F_gen_3870_relaxed__1_relaxed.cif,-2.0282853,K2Li6Mn2O7F_gen_3870_relaxed__1,3.111111111111111,1.1967032904743342
CrystalLLM-no-sg,formula_La2ZrGe3Rh4_gen_11419_relaxed__1_relaxed.cif,-0.00021652877,-2.181976101521786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ZrGe3Rh4_gen_11419_relaxed__1_relaxed.cif,-0.592354,La2ZrGe3Rh4_gen_11419_relaxed__1,3.8181818181818183,1.8982375470746453
CrystalLLM-no-sg,formula_K2NaPr4MgTe8_gen_1793_relaxed__1_relaxed.cif,-0.0007852167,-0.9960955222400212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaPr4MgTe8_gen_1793_relaxed__1_relaxed.cif,-1.3582423,K2NaPr4MgTe8_gen_1793_relaxed__1,4.9411764705882355,1.6616996343324157
CrystalLLM-no-sg,formula_KRb2I2_gen_10107_relaxed__1_relaxed.cif,0.99705076,-0.0682157095402248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2I2_gen_10107_relaxed__1_relaxed.cif,-1.5267053,KRb2I2_gen_10107_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-no-sg,formula_La2TaCu2Br11_gen_9945_relaxed__1_relaxed.cif,0.9938377,-2.8141296172272003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2TaCu2Br11_gen_9945_relaxed__1_relaxed.cif,-1.2082169,La2TaCu2Br11_gen_9945_relaxed__1,2.2857142857142856,1.4846149779161806
CrystalLLM-no-sg,formula_K4Cd2SbAs_gen_9283_relaxed__1_relaxed.cif,0.99753165,-0.3469729398007721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Cd2SbAs_gen_9283_relaxed__1_relaxed.cif,-0.38246077,K4Cd2SbAs_gen_9283_relaxed__1,4.5,2.7838821814150108
CrystalLLM-no-sg,formula_La2GaPt2_gen_11119_relaxed__1_relaxed.cif,-0.0010923333,5.8921436362403273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2GaPt2_gen_11119_relaxed__1_relaxed.cif,-1.0846931,La2GaPt2_gen_11119_relaxed__1,5.6,1.9595917942265426
CrystalLLM-no-sg,formula_La6AlSb2_gen_9012_relaxed__1_relaxed.cif,0.0018544123,-5.811372629997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6AlSb2_gen_9012_relaxed__1_relaxed.cif,-0.8503808,La6AlSb2_gen_9012_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_La2Ge13Os5_gen_6261_relaxed__1_relaxed.cif,-0.00040274113,-2.309009203795052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ge13Os5_gen_6261_relaxed__1_relaxed.cif,-0.08377044,La2Ge13Os5_gen_6261_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_La2Al3Ni2_gen_2105_relaxed__1_relaxed.cif,-0.001178246,-0.5070952918094648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Al3Ni2_gen_2105_relaxed__1_relaxed.cif,-0.6899408,La2Al3Ni2_gen_2105_relaxed__1,2.2857142857142856,0.45175395145262565
CrystalLLM-no-sg,formula_La2Sm5Y2Ho3_gen_11199_relaxed__1_relaxed.cif,-0.0010825545,-1.4510121334842103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sm5Y2Ho3_gen_11199_relaxed__1_relaxed.cif,-0.18654768,La2Sm5Y2Ho3_gen_11199_relaxed__1,2.8,1.469693845669907
CrystalLLM-no-sg,formula_K3Na3CrF8_gen_3434_relaxed__1_relaxed.cif,1.000278,-3.424070152668441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Na3CrF8_gen_3434_relaxed__1_relaxed.cif,-3.0124907,K3Na3CrF8_gen_3434_relaxed__1,2.5714285714285716,3.040542379113252
CrystalLLM-no-sg,formula_La2Nd5Y_gen_1151_relaxed__1_relaxed.cif,0.0008687377,-10.090947808537017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Nd5Y_gen_1151_relaxed__1_relaxed.cif,-3.3131921,La2Nd5Y_gen_1151_relaxed__1,2.0,0.7302967433402214
CrystalLLM-no-sg,formula_KTlF2_gen_5523_relaxed__1_relaxed.cif,0.9974438,-3.555908422928845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlF2_gen_5523_relaxed__1_relaxed.cif,-2.454315,KTlF2_gen_5523_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_KRb2Na4Hg3_gen_5629_relaxed__1_relaxed.cif,-0.001628235,-2.75141846785428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2Na4Hg3_gen_5629_relaxed__1_relaxed.cif,0.1617429,KRb2Na4Hg3_gen_5629_relaxed__1,6.222222222222222,2.1487866228681907
CrystalLLM-no-sg,formula_La2SmHfN4_gen_438_relaxed__1_relaxed.cif,0.99880946,-4.668359154854936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SmHfN4_gen_438_relaxed__1_relaxed.cif,-1.3656948,La2SmHfN4_gen_438_relaxed__1,1.8,0.8717797887081348
CrystalLLM-no-sg,formula_K2NaAuBr6_gen_9231_relaxed__1_relaxed.cif,0.99808204,-2.8102734634156585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaAuBr6_gen_9231_relaxed__1_relaxed.cif,-1.3767767,K2NaAuBr6_gen_9231_relaxed__1,2.4,1.7435595774162695
CrystalLLM-no-sg,formula_La3(BrN)2_gen_8556_relaxed__1_relaxed.cif,-0.0013563447,-0.4799126273529975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3(BrN)2_gen_8556_relaxed__1_relaxed.cif,-1.7464875,La3(BrN)2_gen_8556_relaxed__1,4.0,0.9258200997725514
CrystalLLM-no-sg,formula_La3RuI4_gen_4459_relaxed__1_relaxed.cif,-0.0019414499,-0.026792171656649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3RuI4_gen_4459_relaxed__1_relaxed.cif,-1.3192946,La3RuI4_gen_4459_relaxed__1,3.0,1.8708286933869707
CrystalLLM-no-sg,formula_KBAu2_gen_4297_relaxed__1_relaxed.cif,-0.00278984,-2.1580803889077056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBAu2_gen_4297_relaxed__1_relaxed.cif,0.6485481,KBAu2_gen_4297_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_La2B4Ru5_gen_9105_relaxed__1_relaxed.cif,-0.0021711364,-6.269770910632135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2B4Ru5_gen_9105_relaxed__1_relaxed.cif,-0.39489138,La2B4Ru5_gen_9105_relaxed__1,2.1818181818181817,0.9359663764533637
CrystalLLM-no-sg,formula_La2PS_gen_11182_relaxed__1_relaxed.cif,1.0553747e-05,-1.1257505221458233e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PS_gen_11182_relaxed__1_relaxed.cif,-2.036675,La2PS_gen_11182_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La2Al5Cu3_gen_2900_relaxed__1_relaxed.cif,0.000101320446,-1.3647261174261929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Al5Cu3_gen_2900_relaxed__1_relaxed.cif,-0.36893037,La2Al5Cu3_gen_2900_relaxed__1,4.666666666666667,2.211083193570267
CrystalLLM-no-sg,formula_K2MnCdS4_gen_5004_relaxed__1_relaxed.cif,-0.00061136484,-1.908659205316521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2MnCdS4_gen_5004_relaxed__1_relaxed.cif,-1.1168506,K2MnCdS4_gen_5004_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_KS_gen_6549_relaxed__1_relaxed.cif,-0.002019681,-11.572160299866953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KS_gen_6549_relaxed__1_relaxed.cif,-1.189342,KS_gen_6549_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_K3Na2AlF9_gen_6680_relaxed__1_relaxed.cif,1.0009652,-2.1590152181017066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Na2AlF9_gen_6680_relaxed__1_relaxed.cif,-3.2006571,K3Na2AlF9_gen_6680_relaxed__1,4.4,4.223742416388575
CrystalLLM-no-sg,formula_La2YHgO_gen_4648_relaxed__1_relaxed.cif,-0.0015035532,-1.1506876565674211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2YHgO_gen_4648_relaxed__1_relaxed.cif,-1.3946548,La2YHgO_gen_4648_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_KH4Pt_gen_4095_relaxed__1_relaxed.cif,-0.00059482455,-1.8095030152913002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KH4Pt_gen_4095_relaxed__1_relaxed.cif,-0.35392922,KH4Pt_gen_4095_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_La2OsPbC_gen_4778_relaxed__1_relaxed.cif,-0.00044475868,-5.6379858900093176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2OsPbC_gen_4778_relaxed__1_relaxed.cif,0.4947804,La2OsPbC_gen_4778_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_La2CeTmSe4_gen_4468_relaxed__1_relaxed.cif,3.5833567e-05,-3.702299339555682e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CeTmSe4_gen_4468_relaxed__1_relaxed.cif,-2.1315677,La2CeTmSe4_gen_4468_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La4Nd_gen_3197_relaxed__1_relaxed.cif,-0.0005341768,-0.0391658017887524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Nd_gen_3197_relaxed__1_relaxed.cif,0.023203135,La4Nd_gen_3197_relaxed__1,10.8,1.4696938456699067
CrystalLLM-no-sg,formula_La3Ce2HoBi6_gen_205_relaxed__1_relaxed.cif,-0.0005448684,-1.6958967832736602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Ce2HoBi6_gen_205_relaxed__1_relaxed.cif,-0.5477085,La3Ce2HoBi6_gen_205_relaxed__1,4.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_La3As2N_gen_506_relaxed__1_relaxed.cif,-0.0010147691,-5.670698566028527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3As2N_gen_506_relaxed__1_relaxed.cif,-1.4516648,La3As2N_gen_506_relaxed__1,3.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_La2Sc2Co_gen_942_relaxed__1_relaxed.cif,-0.0012489371,-1.0494750319356745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sc2Co_gen_942_relaxed__1_relaxed.cif,-0.09081863,La2Sc2Co_gen_942_relaxed__1,4.4,2.244994432064365
CrystalLLM-no-sg,formula_KTl2HgPb_gen_2664_relaxed__1_relaxed.cif,-0.00018890947,-0.3405213693046986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl2HgPb_gen_2664_relaxed__1_relaxed.cif,-0.0668768,KTl2HgPb_gen_2664_relaxed__1,7.428571428571429,0.4948716593053935
CrystalLLM-no-sg,formula_K3Rb4TlTe7_gen_4361_relaxed__1_relaxed.cif,-0.0017641485,-0.8070740666232231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Rb4TlTe7_gen_4361_relaxed__1_relaxed.cif,-0.77639234,K3Rb4TlTe7_gen_4361_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_K3LiHf3S8_gen_5216_relaxed__1_relaxed.cif,0.99555993,-1.421239424357645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3LiHf3S8_gen_5216_relaxed__1_relaxed.cif,-1.7042879,K3LiHf3S8_gen_5216_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_K3Sm2ErS6_gen_10488_relaxed__1_relaxed.cif,0.99881804,-4.823829733366536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Sm2ErS6_gen_10488_relaxed__1_relaxed.cif,-1.6600868,K3Sm2ErS6_gen_10488_relaxed__1,3.5,0.8660254037844386
CrystalLLM-no-sg,formula_K3Rb2O3_gen_1601_relaxed__1_relaxed.cif,-0.0010297783,-3.581895188015793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Rb2O3_gen_1601_relaxed__1_relaxed.cif,-0.98860025,K3Rb2O3_gen_1601_relaxed__1,6.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_La2TbInN_gen_6943_relaxed__1_relaxed.cif,-0.0003061667,4.195495976756543e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2TbInN_gen_6943_relaxed__1_relaxed.cif,-0.86376,La2TbInN_gen_6943_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_La2AlRhI_gen_10664_relaxed__1_relaxed.cif,0.0009268299,-0.0552584994229343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2AlRhI_gen_10664_relaxed__1_relaxed.cif,-1.0582026,La2AlRhI_gen_10664_relaxed__1,3.0,1.2649110640673518
CrystalLLM-no-sg,formula_La3PtCl2_gen_8961_relaxed__1_relaxed.cif,0.0003360957,-9.406108750461117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3PtCl2_gen_8961_relaxed__1_relaxed.cif,-1.7737842,La3PtCl2_gen_8961_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La4TmMg5_gen_8526_relaxed__1_relaxed.cif,-0.00034907833,-3.816476638634134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4TmMg5_gen_8526_relaxed__1_relaxed.cif,-0.05030881,La4TmMg5_gen_8526_relaxed__1,5.818181818181818,1.8497263590341644
CrystalLLM-no-sg,formula_La2Bi2S7_gen_6794_relaxed__1_relaxed.cif,0.0046723373,-3.969702512404274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Bi2S7_gen_6794_relaxed__1_relaxed.cif,-1.2766758,La2Bi2S7_gen_6794_relaxed__1,3.3333333333333335,1.7950549357115013
CrystalLLM-no-sg,formula_KH3_gen_2396_relaxed__1_relaxed.cif,1.0001329,-8.456810349629412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KH3_gen_2396_relaxed__1_relaxed.cif,-0.19230881,KH3_gen_2396_relaxed__1,5.5,4.55521678957215
CrystalLLM-no-sg,formula_KRbCdHg_gen_5688_relaxed__1_relaxed.cif,-0.002296999,-1.1563061140576745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbCdHg_gen_5688_relaxed__1_relaxed.cif,-0.21007344,KRbCdHg_gen_5688_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_La2Sc3_gen_780_relaxed__1_relaxed.cif,-0.0014786683,-9.989070125126177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sc3_gen_780_relaxed__1_relaxed.cif,0.018536523,La2Sc3_gen_780_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K3AgO2_gen_1865_relaxed__1_relaxed.cif,0.82355106,-1.7306579582993369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3AgO2_gen_1865_relaxed__1_relaxed.cif,-1.1890094,K3AgO2_gen_1865_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_La3Tb(NdAs3)2_gen_5524_relaxed__1_relaxed.cif,-0.0023601726,-1.1995468279081328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tb(NdAs3)2_gen_5524_relaxed__1_relaxed.cif,-0.6336661,La3Tb(NdAs3)2_gen_5524_relaxed__1,6.0,3.4641016151377544
CrystalLLM-no-sg,formula_K3Nd(BiTe3)2_gen_931_relaxed__1_relaxed.cif,0.99313164,-8.719249815756174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Nd(BiTe3)2_gen_931_relaxed__1_relaxed.cif,-1.4141512,K3Nd(BiTe3)2_gen_931_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_La2Ga_gen_8574_relaxed__1_relaxed.cif,-0.00050709024,-0.7810745885244116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ga_gen_8574_relaxed__1_relaxed.cif,-0.20083843,La2Ga_gen_8574_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La2TbNd2Er7_gen_132_relaxed__1_relaxed.cif,-0.00037979335,-1.799274549883583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2TbNd2Er7_gen_132_relaxed__1_relaxed.cif,-0.52385825,La2TbNd2Er7_gen_132_relaxed__1,6.166666666666667,1.9075871903765995
CrystalLLM-no-sg,formula_K2Ca3F9_gen_587_relaxed__1_relaxed.cif,0.9999815,-0.9844047820415583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Ca3F9_gen_587_relaxed__1_relaxed.cif,-3.2287345,K2Ca3F9_gen_587_relaxed__1,3.3333333333333335,1.8408935028645435
CrystalLLM-no-sg,formula_La4TlIr_gen_10511_relaxed__1_relaxed.cif,-6.8984926e-05,-1.413349066344418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4TlIr_gen_10511_relaxed__1_relaxed.cif,-0.395364,La4TlIr_gen_10511_relaxed__1,2.0,1.8257418583505538
CrystalLLM-no-sg,formula_KTeO4_gen_167_relaxed__1_relaxed.cif,0.99893117,-2.093558843312644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTeO4_gen_167_relaxed__1_relaxed.cif,-1.3078059,KTeO4_gen_167_relaxed__1,2.1666666666666665,2.192157739660985
CrystalLLM-no-sg,formula_La6AlTl2_gen_5797_relaxed__1_relaxed.cif,0.0006342232,-0.0654937313931783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6AlTl2_gen_5797_relaxed__1_relaxed.cif,-0.26995015,La6AlTl2_gen_5797_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_K4Br7_gen_6405_relaxed__1_relaxed.cif,0.99874854,-0.2283687652216283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Br7_gen_6405_relaxed__1_relaxed.cif,-1.7083575,K4Br7_gen_6405_relaxed__1,5.2,0.9797958971132713
CrystalLLM-no-sg,formula_K2NaHgBr7_gen_9938_relaxed__1_relaxed.cif,0.99644303,-3.1977851671859625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaHgBr7_gen_9938_relaxed__1_relaxed.cif,-1.3300297,K2NaHgBr7_gen_9938_relaxed__1,4.0,2.215646837627989
CrystalLLM-no-sg,formula_La2NdInO_gen_3389_relaxed__1_relaxed.cif,0.00041115284,-1.4093472685626758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NdInO_gen_3389_relaxed__1_relaxed.cif,-1.3863211,La2NdInO_gen_3389_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_La2AgAu2S7_gen_7802_relaxed__1_relaxed.cif,-2.5954098e-05,-5.9453409301308815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2AgAu2S7_gen_7802_relaxed__1_relaxed.cif,-1.0576591,La2AgAu2S7_gen_7802_relaxed__1,4.0,2.5495097567963922
CrystalLLM-no-sg,formula_La4IrBr5_gen_10704_relaxed__1_relaxed.cif,0.9984869,-0.3060597612909337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4IrBr5_gen_10704_relaxed__1_relaxed.cif,-1.8763416,La4IrBr5_gen_10704_relaxed__1,2.9,1.2206555615733703
CrystalLLM-no-sg,formula_KLiAgBr3_gen_6198_relaxed__1_relaxed.cif,0.99780166,-1.646233315395387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLiAgBr3_gen_6198_relaxed__1_relaxed.cif,-1.3251561,KLiAgBr3_gen_6198_relaxed__1,4.333333333333333,1.9720265943665387
CrystalLLM-no-sg,formula_K2TlIn2_gen_5007_relaxed__1_relaxed.cif,-0.0020750202,-0.7230583269681917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2TlIn2_gen_5007_relaxed__1_relaxed.cif,-0.09110461,K2TlIn2_gen_5007_relaxed__1,5.6,1.2
CrystalLLM-no-sg,formula_La3(MgBi)2_gen_2875_relaxed__1_relaxed.cif,-0.0015232898,-0.0345529170175192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3(MgBi)2_gen_2875_relaxed__1_relaxed.cif,-0.60798013,La3(MgBi)2_gen_2875_relaxed__1,5.142857142857143,3.0904725218262765
CrystalLLM-no-sg,formula_KNa2RuF8_gen_11952_relaxed__1_relaxed.cif,0.9990114,-3.5240613811427326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa2RuF8_gen_11952_relaxed__1_relaxed.cif,-2.565073,KNa2RuF8_gen_11952_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-no-sg,formula_K4RbNaPt_gen_7188_relaxed__1_relaxed.cif,-0.0010715649,-0.3697091899604112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4RbNaPt_gen_7188_relaxed__1_relaxed.cif,-0.10913773,K4RbNaPt_gen_7188_relaxed__1,4.857142857142857,3.440455593940656
CrystalLLM-no-sg,formula_KRb2Ni3F12_gen_5507_relaxed__1_relaxed.cif,-0.0018164441,-5.299422824772102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2Ni3F12_gen_5507_relaxed__1_relaxed.cif,-1.7252872,KRb2Ni3F12_gen_5507_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_KTaBr6_gen_5618_relaxed__1_relaxed.cif,-0.0038397685,-0.0693078554845379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTaBr6_gen_5618_relaxed__1_relaxed.cif,-1.5355779,KTaBr6_gen_5618_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_K2HF_gen_2221_relaxed__1_relaxed.cif,0.99762714,-3.032116295097873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2HF_gen_2221_relaxed__1_relaxed.cif,-1.9708207,K2HF_gen_2221_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_K2InSbTe4_gen_3681_relaxed__1_relaxed.cif,0.9995905,-0.0921515433009938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2InSbTe4_gen_3681_relaxed__1_relaxed.cif,-0.35672292,K2InSbTe4_gen_3681_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_La2Dy3Y9Er2_gen_4167_relaxed__1_relaxed.cif,-0.0005831793,-0.7532834056948206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Dy3Y9Er2_gen_4167_relaxed__1_relaxed.cif,0.13292584,La2Dy3Y9Er2_gen_4167_relaxed__1,5.0,3.286335345030997
CrystalLLM-no-sg,formula_K3Ho2BiS6_gen_9466_relaxed__1_relaxed.cif,0.99953973,-1.218319046244763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ho2BiS6_gen_9466_relaxed__1_relaxed.cif,-1.6589043,K3Ho2BiS6_gen_9466_relaxed__1,3.0,1.5275252316519468
CrystalLLM-no-sg,formula_La2CoAu_gen_3974_relaxed__1_relaxed.cif,-0.00082520023,-1.7820586812836712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CoAu_gen_3974_relaxed__1_relaxed.cif,-0.38714105,La2CoAu_gen_3974_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_La3Ga6Ni2O_gen_4952_relaxed__1_relaxed.cif,-0.0011041351,-6.457956768722385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Ga6Ni2O_gen_4952_relaxed__1_relaxed.cif,-0.7521055,La3Ga6Ni2O_gen_4952_relaxed__1,7.0,3.605551275463989
CrystalLLM-no-sg,formula_K2CrAgCl6_gen_3318_relaxed__1_relaxed.cif,0.99923086,-0.2361711589557357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CrAgCl6_gen_3318_relaxed__1_relaxed.cif,-1.701005,K2CrAgCl6_gen_3318_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_La2SmDy3_gen_9376_relaxed__1_relaxed.cif,-0.000762932,-0.4684739396234015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SmDy3_gen_9376_relaxed__1_relaxed.cif,0.027442023,La2SmDy3_gen_9376_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La2Ge4Ir3Ru_gen_6330_relaxed__1_relaxed.cif,-8.786097e-05,3.612040151873635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ge4Ir3Ru_gen_6330_relaxed__1_relaxed.cif,-0.73859036,La2Ge4Ir3Ru_gen_6330_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_La4Cu3Pd_gen_8951_relaxed__1_relaxed.cif,-0.0010880604,-1.198900443770022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Cu3Pd_gen_8951_relaxed__1_relaxed.cif,-0.40377688,La4Cu3Pd_gen_8951_relaxed__1,4.0,3.1091263510296048
CrystalLLM-no-sg,formula_La2ErTmSb4_gen_5104_relaxed__1_relaxed.cif,-0.000472378,-0.6954345700537721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ErTmSb4_gen_5104_relaxed__1_relaxed.cif,-0.9462981,La2ErTmSb4_gen_5104_relaxed__1,5.2,2.6758176320519302
CrystalLLM-no-sg,formula_K6Na2Hg3_gen_312_relaxed__1_relaxed.cif,-0.00033705682,-0.5005036383778033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K6Na2Hg3_gen_312_relaxed__1_relaxed.cif,-0.13034964,K6Na2Hg3_gen_312_relaxed__1,1.6666666666666667,0.7453559924999299
CrystalLLM-no-sg,formula_IrRh_gen_1749_relaxed__1_relaxed.cif,-0.0016704574,-4.788401239728153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_IrRh_gen_1749_relaxed__1_relaxed.cif,0.31591,IrRh_gen_1749_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KRbRhF6_gen_4667_relaxed__1_relaxed.cif,0.00084395334,-5.618766719788343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbRhF6_gen_4667_relaxed__1_relaxed.cif,-1.4514167,KRbRhF6_gen_4667_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La(SnPd)2_gen_2049_relaxed__1_relaxed.cif,0.0005658679,-0.8447545349310536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(SnPd)2_gen_2049_relaxed__1_relaxed.cif,-0.769753,La(SnPd)2_gen_2049_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_La(ZnCd)2_gen_1678_relaxed__1_relaxed.cif,-0.00085994974,-5.383476027449242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(ZnCd)2_gen_1678_relaxed__1_relaxed.cif,-0.32836908,La(ZnCd)2_gen_1678_relaxed__1,3.6,2.5768197453450252
CrystalLLM-no-sg,formula_KTl7Pb5_gen_2760_relaxed__1_relaxed.cif,0.00035068765,-1.0918525904722842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl7Pb5_gen_2760_relaxed__1_relaxed.cif,-0.0013049096,KTl7Pb5_gen_2760_relaxed__1,4.444444444444445,1.4989708403591155
CrystalLLM-no-sg,formula_La3NdY2_gen_10308_relaxed__1_relaxed.cif,-0.00056667626,-2.366927475711437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3NdY2_gen_10308_relaxed__1_relaxed.cif,1.0813161,La3NdY2_gen_10308_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_K2NaBe4InI12_gen_2877_relaxed__1_relaxed.cif,0.9979687,-0.7279688219905963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaBe4InI12_gen_2877_relaxed__1_relaxed.cif,-0.6306894,K2NaBe4InI12_gen_2877_relaxed__1,2.210526315789474,1.195559651747426
CrystalLLM-no-sg,formula_KNa2Mn2Hg3F12_gen_11554_relaxed__1_relaxed.cif,0.0012897477,-8.076533051528893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa2Mn2Hg3F12_gen_11554_relaxed__1_relaxed.cif,-1.0605791,KNa2Mn2Hg3F12_gen_11554_relaxed__1,3.1,3.832753579347361
CrystalLLM-no-sg,formula_K4Au_gen_4246_relaxed__1_relaxed.cif,-0.0005184263,-1.177218515297478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Au_gen_4246_relaxed__1_relaxed.cif,-0.10027149,K4Au_gen_4246_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KNa2Sr_gen_5894_relaxed__1_relaxed.cif,-0.0025455877,-2.2567589898708675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa2Sr_gen_5894_relaxed__1_relaxed.cif,-0.35874218,KNa2Sr_gen_5894_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_KCu2As2Pb_gen_2968_relaxed__1_relaxed.cif,0.9762974,-0.4121289096414265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCu2As2Pb_gen_2968_relaxed__1_relaxed.cif,-0.2539184,KCu2As2Pb_gen_2968_relaxed__1,4.333333333333333,3.4480268109295333
CrystalLLM-no-sg,formula_KAlTe2_gen_4121_relaxed__1_relaxed.cif,0.9990747,-0.402687508450221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAlTe2_gen_4121_relaxed__1_relaxed.cif,-0.96649206,KAlTe2_gen_4121_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_KCd2Ag_gen_11837_relaxed__1_relaxed.cif,-0.0015683882,-0.8558630313791338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCd2Ag_gen_11837_relaxed__1_relaxed.cif,0.012758091,KCd2Ag_gen_11837_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_K2Cd7_gen_3847_relaxed__1_relaxed.cif,-0.0023747757,-1.188735364188169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Cd7_gen_3847_relaxed__1_relaxed.cif,-0.117445126,K2Cd7_gen_3847_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_K3Na5Te4_gen_1720_relaxed__1_relaxed.cif,-0.020279527,-1.265471160877374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Na5Te4_gen_1720_relaxed__1_relaxed.cif,-0.941723,K3Na5Te4_gen_1720_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_La3(TmGa)4_gen_9554_relaxed__1_relaxed.cif,-0.0004270114,-0.0264756815474309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3(TmGa)4_gen_9554_relaxed__1_relaxed.cif,-0.54935867,La3(TmGa)4_gen_9554_relaxed__1,4.230769230769231,1.9276867824833332
CrystalLLM-no-sg,formula_La13Pr4Pb_gen_6644_relaxed__1_relaxed.cif,1.0620803e-05,-5.670341086490008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La13Pr4Pb_gen_6644_relaxed__1_relaxed.cif,-0.5740514,La13Pr4Pb_gen_6644_relaxed__1,5.75,2.165063509461097
CrystalLLM-no-sg,formula_KRb2LuF6_gen_295_relaxed__1_relaxed.cif,0.9985194,-1.4067271610944116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2LuF6_gen_295_relaxed__1_relaxed.cif,-2.5066295,KRb2LuF6_gen_295_relaxed__1,2.8,1.9390719429665317
CrystalLLM-no-sg,formula_La2PrCu2_gen_5931_relaxed__1_relaxed.cif,-0.0006420985,-0.6027606211277476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PrCu2_gen_5931_relaxed__1_relaxed.cif,-0.13039051,La2PrCu2_gen_5931_relaxed__1,5.2,4.06939798987516
CrystalLLM-no-sg,formula_K2TbMn(CdTe3)2_gen_9292_relaxed__1_relaxed.cif,0.9993328,-0.6787746497522961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2TbMn(CdTe3)2_gen_9292_relaxed__1_relaxed.cif,-1.1953194,K2TbMn(CdTe3)2_gen_9292_relaxed__1,2.7777777777777777,1.227262335243029
CrystalLLM-no-sg,formula_La2TbY3_gen_11305_relaxed__1_relaxed.cif,-0.0009941459,-2.472311927359297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2TbY3_gen_11305_relaxed__1_relaxed.cif,1.3700299,La2TbY3_gen_11305_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_K3Cd_gen_11170_relaxed__1_relaxed.cif,-0.0023730397,-0.3945392792072638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Cd_gen_11170_relaxed__1_relaxed.cif,0.00846301,K3Cd_gen_11170_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KHf(TlBr4)2_gen_8009_relaxed__1_relaxed.cif,0.9975029,-0.0718430869614613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KHf(TlBr4)2_gen_8009_relaxed__1_relaxed.cif,-1.692102,KHf(TlBr4)2_gen_8009_relaxed__1,2.3333333333333335,1.7950549357115013
CrystalLLM-no-sg,formula_La11Pr3ZnPd5_gen_4444_relaxed__1_relaxed.cif,-0.0009258464,-1.8908157297084487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La11Pr3ZnPd5_gen_4444_relaxed__1_relaxed.cif,-0.4638169,La11Pr3ZnPd5_gen_4444_relaxed__1,3.375,1.653594569415369
CrystalLLM-no-sg,formula_K3Dy2MnS6_gen_6449_relaxed__1_relaxed.cif,-0.00022522733,-1.6366132156302715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Dy2MnS6_gen_6449_relaxed__1_relaxed.cif,-1.7337097,K3Dy2MnS6_gen_6449_relaxed__1,4.166666666666667,2.9674156357941426
CrystalLLM-no-sg,formula_La2MgTi3Mn2O12_gen_8508_relaxed__1_relaxed.cif,0.9993049,-0.9644474934959036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2MgTi3Mn2O12_gen_8508_relaxed__1_relaxed.cif,-3.208998,La2MgTi3Mn2O12_gen_8508_relaxed__1,2.8,1.469693845669907
CrystalLLM-no-sg,formula_KRb_gen_10435_relaxed__1_relaxed.cif,-0.0042847507,-0.046583300676593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb_gen_10435_relaxed__1_relaxed.cif,0.042767942,KRb_gen_10435_relaxed__1,6.0,1.0
CrystalLLM-no-sg,formula_K2SrMgI6_gen_7673_relaxed__1_relaxed.cif,0.0024045818,-3.8120705808264126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2SrMgI6_gen_7673_relaxed__1_relaxed.cif,-0.9781463,K2SrMgI6_gen_7673_relaxed__1,5.25,2.6339134382131846
CrystalLLM-no-sg,formula_La5Nd_gen_6575_relaxed__1_relaxed.cif,-0.00080587715,-1.2931469530255046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Nd_gen_6575_relaxed__1_relaxed.cif,0.15874287,La5Nd_gen_6575_relaxed__1,3.6666666666666665,4.149966532662911
CrystalLLM-no-sg,formula_La6Co2AuCl3_gen_3877_relaxed__1_relaxed.cif,0.00477805,-0.8774416490034603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6Co2AuCl3_gen_3877_relaxed__1_relaxed.cif,-1.8825841,La6Co2AuCl3_gen_3877_relaxed__1,2.5,1.4142135623730951
CrystalLLM-no-sg,formula_K2Tl2Au_gen_7635_relaxed__1_relaxed.cif,-0.001345966,-0.620630264472441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Tl2Au_gen_7635_relaxed__1_relaxed.cif,-0.13152592,K2Tl2Au_gen_7635_relaxed__1,5.6,1.2
CrystalLLM-no-sg,formula_KNi(SeO3)2_gen_6814_relaxed__1_relaxed.cif,0.99961805,-0.3410651775028608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNi(SeO3)2_gen_6814_relaxed__1_relaxed.cif,-1.3781623,KNi(SeO3)2_gen_6814_relaxed__1,2.2,0.8717797887081348
CrystalLLM-no-sg,formula_La5Os2_gen_705_relaxed__1_relaxed.cif,-0.0015318915,-0.8349952779508355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Os2_gen_705_relaxed__1_relaxed.cif,-0.18502101,La5Os2_gen_705_relaxed__1,4.0,1.8856180831641267
CrystalLLM-no-sg,formula_KLiCrF6_gen_1150_relaxed__1_relaxed.cif,0.99964046,-2.2105181830734245e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLiCrF6_gen_1150_relaxed__1_relaxed.cif,-2.951989,KLiCrF6_gen_1150_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-no-sg,formula_KRb(Tl4Pb)2_gen_4278_relaxed__1_relaxed.cif,-0.00068657845,-2.047842867368035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb(Tl4Pb)2_gen_4278_relaxed__1_relaxed.cif,-0.021557286,KRb(Tl4Pb)2_gen_4278_relaxed__1,8.363636363636363,3.2550025072669375
CrystalLLM-no-sg,formula_K3Dy2ScS6_gen_7045_relaxed__1_relaxed.cif,0.9996847,-1.8751587523793936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Dy2ScS6_gen_7045_relaxed__1_relaxed.cif,-2.0551186,K3Dy2ScS6_gen_7045_relaxed__1,4.166666666666667,2.9674156357941426
CrystalLLM-no-sg,formula_K(TlSe)4_gen_10345_relaxed__1_relaxed.cif,0.0007335171,-0.6270074471763603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(TlSe)4_gen_10345_relaxed__1_relaxed.cif,-0.21956956,K(TlSe)4_gen_10345_relaxed__1,3.111111111111111,2.23330569358242
CrystalLLM-no-sg,formula_La3Nd3Sm_gen_6494_relaxed__1_relaxed.cif,-0.0004399158,-0.996946084797674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Nd3Sm_gen_6494_relaxed__1_relaxed.cif,0.1773178,La3Nd3Sm_gen_6494_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_La2Tb2NdEr7_gen_2337_relaxed__1_relaxed.cif,-0.00056769326,-1.1390255052558258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Tb2NdEr7_gen_2337_relaxed__1_relaxed.cif,0.13689065,La2Tb2NdEr7_gen_2337_relaxed__1,5.142857142857143,1.4568627181693672
CrystalLLM-no-sg,formula_K4Ce3I13_gen_6183_relaxed__1_relaxed.cif,0.9985906,-6.135290616488343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Ce3I13_gen_6183_relaxed__1_relaxed.cif,-1.5122192,K4Ce3I13_gen_6183_relaxed__1,3.8823529411764706,1.7109458320292925
CrystalLLM-no-sg,formula_La2CdAg3_gen_9599_relaxed__1_relaxed.cif,6.7230314e-05,-0.0195869573635098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CdAg3_gen_9599_relaxed__1_relaxed.cif,-0.3116911,La2CdAg3_gen_9599_relaxed__1,6.5,3.547299442298794
CrystalLLM-no-sg,formula_La5Cu2_gen_6928_relaxed__1_relaxed.cif,-0.00063958764,-1.2191498418065834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Cu2_gen_6928_relaxed__1_relaxed.cif,0.04471892,La5Cu2_gen_6928_relaxed__1,2.3333333333333335,0.9428090415820635
CrystalLLM-no-sg,formula_La5Hg3Bi_gen_6057_relaxed__1_relaxed.cif,-0.0014279783,-0.6370997142344769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Hg3Bi_gen_6057_relaxed__1_relaxed.cif,-0.47993314,La5Hg3Bi_gen_6057_relaxed__1,6.444444444444445,1.1653431646335017
CrystalLLM-no-sg,formula_K2NbOsO6_gen_7544_relaxed__1_relaxed.cif,-0.0012440868,-1.791927692064497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NbOsO6_gen_7544_relaxed__1_relaxed.cif,-2.2516103,K2NbOsO6_gen_7544_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_IrOs_gen_8255_relaxed__1_relaxed.cif,-0.0008041747,-1.3871139665497143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_IrOs_gen_8255_relaxed__1_relaxed.cif,1.2396889,IrOs_gen_8255_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_KInAgSBr2_gen_8583_relaxed__1_relaxed.cif,1.0003679,-1.1172203363211333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KInAgSBr2_gen_8583_relaxed__1_relaxed.cif,-0.9999033,KInAgSBr2_gen_8583_relaxed__1,2.1666666666666665,1.7716909687891083
CrystalLLM-no-sg,formula_La3Sm6Dy2In_gen_3322_relaxed__1_relaxed.cif,-0.0006014444,-0.7425870136870503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Sm6Dy2In_gen_3322_relaxed__1_relaxed.cif,-0.0635545,La3Sm6Dy2In_gen_3322_relaxed__1,9.333333333333334,2.8674417556808756
CrystalLLM-no-sg,formula_La11In2Ir3_gen_3736_relaxed__1_relaxed.cif,-0.00051059574,-1.947022467307564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La11In2Ir3_gen_3736_relaxed__1_relaxed.cif,-0.5735016,La11In2Ir3_gen_3736_relaxed__1,2.823529411764706,1.2478354962115545
CrystalLLM-no-sg,formula_KInGa_gen_9230_relaxed__1_relaxed.cif,-0.002644077,-5.09132919794709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KInGa_gen_9230_relaxed__1_relaxed.cif,-0.15428062,KInGa_gen_9230_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_La4S3Cl_gen_2942_relaxed__1_relaxed.cif,-0.0011990368,-2.459397855623084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4S3Cl_gen_2942_relaxed__1_relaxed.cif,-2.3745458,La4S3Cl_gen_2942_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_La2PrDyHo4_gen_11720_relaxed__1_relaxed.cif,-0.0005503595,-2.4729755864677445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PrDyHo4_gen_11720_relaxed__1_relaxed.cif,1.4760973,La2PrDyHo4_gen_11720_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_La2Sm5Er_gen_3302_relaxed__1_relaxed.cif,-0.0008540973,-0.6394188035637102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sm5Er_gen_3302_relaxed__1_relaxed.cif,0.026211917,La2Sm5Er_gen_3302_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KRb2Au_gen_8763_relaxed__1_relaxed.cif,-0.0020435527,-1.3596259213455275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2Au_gen_8763_relaxed__1_relaxed.cif,-0.17380092,KRb2Au_gen_8763_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KAs_gen_11763_relaxed__1_relaxed.cif,0.2883482,-4.231621617780426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAs_gen_11763_relaxed__1_relaxed.cif,0.014012232,KAs_gen_11763_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La2AgPd_gen_9538_relaxed__1_relaxed.cif,-0.00068058074,-0.7837541241255553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2AgPd_gen_9538_relaxed__1_relaxed.cif,-0.5381534,La2AgPd_gen_9538_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KCoF4_gen_0_relaxed__1_relaxed.cif,0.99743783,-3.666921180542479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCoF4_gen_0_relaxed__1_relaxed.cif,-2.4786444,KCoF4_gen_0_relaxed__1,3.3333333333333335,2.6874192494328497
CrystalLLM-no-sg,formula_K3Mn3NbSe8_gen_3865_relaxed__1_relaxed.cif,0.0036311,-1.303882694259874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Mn3NbSe8_gen_3865_relaxed__1_relaxed.cif,-0.9796314,K3Mn3NbSe8_gen_3865_relaxed__1,4.0,2.76339711883103
CrystalLLM-no-sg,formula_La5PrDy3_gen_5918_relaxed__1_relaxed.cif,-0.000329718,-0.3203035194998357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5PrDy3_gen_5918_relaxed__1_relaxed.cif,0.126219,La5PrDy3_gen_5918_relaxed__1,4.0,2.943920288775949
CrystalLLM-no-sg,formula_La3IrCl4_gen_4672_relaxed__1_relaxed.cif,0.0022581778,-1.0555422793364082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3IrCl4_gen_4672_relaxed__1_relaxed.cif,-2.2152448,La3IrCl4_gen_4672_relaxed__1,4.5,1.6583123951777
CrystalLLM-no-sg,formula_La2(DyHo)7_gen_9090_relaxed__1_relaxed.cif,-0.00082063675,-1.7836626399321174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2(DyHo)7_gen_9090_relaxed__1_relaxed.cif,0.61004233,La2(DyHo)7_gen_9090_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_K3Li(HfTe3)2_gen_10742_relaxed__1_relaxed.cif,-3.0431896e-05,-4.106955361840863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Li(HfTe3)2_gen_10742_relaxed__1_relaxed.cif,-0.82862794,K3Li(HfTe3)2_gen_10742_relaxed__1,6.0,1.5275252316519468
CrystalLLM-no-sg,formula_K2Sr7Pd2Au_gen_3756_relaxed__1_relaxed.cif,-0.0008508675,-1.0537756786154409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Sr7Pd2Au_gen_3756_relaxed__1_relaxed.cif,-0.6506734,K2Sr7Pd2Au_gen_3756_relaxed__1,3.4,1.1135528725660044
CrystalLLM-no-sg,formula_La2Er9Tm7_gen_4902_relaxed__1_relaxed.cif,-0.0009389818,-0.7525787376776845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Er9Tm7_gen_4902_relaxed__1_relaxed.cif,0.06328271,La2Er9Tm7_gen_4902_relaxed__1,8.666666666666666,0.4714045207910317
CrystalLLM-no-sg,formula_KSrFeO3_gen_10880_relaxed__1_relaxed.cif,0.99892366,-1.938519065894603e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSrFeO3_gen_10880_relaxed__1_relaxed.cif,-2.1819124,KSrFeO3_gen_10880_relaxed__1,3.1666666666666665,2.544056253745625
CrystalLLM-no-sg,formula_K2RuBrO5_gen_6313_relaxed__1_relaxed.cif,0.9994831,-4.423990630140287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RuBrO5_gen_6313_relaxed__1_relaxed.cif,-1.101875,K2RuBrO5_gen_6313_relaxed__1,3.2,3.1559467676119
CrystalLLM-no-sg,formula_La2ZnCd_gen_9614_relaxed__1_relaxed.cif,-0.0008700751,-3.14429711655919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ZnCd_gen_9614_relaxed__1_relaxed.cif,-0.33021554,La2ZnCd_gen_9614_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KErSe2_gen_6817_relaxed__1_relaxed.cif,0.9987327,-8.161066770144729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KErSe2_gen_6817_relaxed__1_relaxed.cif,-1.757995,KErSe2_gen_6817_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_K3BaNa2_gen_5608_relaxed__1_relaxed.cif,-0.0024081208,-4.744361971817711e-05,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3BaNa2_gen_5608_relaxed__1_relaxed.cif,0.030963764,K3BaNa2_gen_5608_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_KBr9_gen_7780_relaxed__1_relaxed.cif,0.71200037,-2.738463793681104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBr9_gen_7780_relaxed__1_relaxed.cif,0.010379359,KBr9_gen_7780_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_La2YInO_gen_8605_relaxed__1_relaxed.cif,2.046302e-05,-1.585470699047155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2YInO_gen_8605_relaxed__1_relaxed.cif,-1.3703619,La2YInO_gen_8605_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_K3Er2TlS6_gen_2215_relaxed__1_relaxed.cif,1.0002903,-2.4567584162337264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Er2TlS6_gen_2215_relaxed__1_relaxed.cif,-1.6636493,K3Er2TlS6_gen_2215_relaxed__1,3.6666666666666665,3.3499585403736303
CrystalLLM-no-sg,formula_K8Na2Au_gen_7043_relaxed__1_relaxed.cif,-0.001682736,-0.9313165044810836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K8Na2Au_gen_7043_relaxed__1_relaxed.cif,-0.057144687,K8Na2Au_gen_7043_relaxed__1,6.444444444444445,2.2166597048066667
CrystalLLM-no-sg,formula_La5Nd4In2Co_gen_4035_relaxed__1_relaxed.cif,-0.00068481266,-1.7871135084288583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Nd4In2Co_gen_4035_relaxed__1_relaxed.cif,-0.1991527,La5Nd4In2Co_gen_4035_relaxed__1,6.909090909090909,3.5020655062287673
CrystalLLM-no-sg,formula_La2Nd3Co2_gen_4894_relaxed__1_relaxed.cif,-0.0005843565,-2.7447890419532754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Nd3Co2_gen_4894_relaxed__1_relaxed.cif,0.549641,La2Nd3Co2_gen_4894_relaxed__1,4.571428571428571,2.2587697572631282
CrystalLLM-no-sg,formula_K(InBi)2_gen_4496_relaxed__1_relaxed.cif,0.0006192364,-0.2185016777006039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(InBi)2_gen_4496_relaxed__1_relaxed.cif,-0.23836088,K(InBi)2_gen_4496_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_K3Rb5Hg2Au2O_gen_9584_relaxed__1_relaxed.cif,0.9982363,-0.9507867049000904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Rb5Hg2Au2O_gen_9584_relaxed__1_relaxed.cif,-1.1658502,K3Rb5Hg2Au2O_gen_9584_relaxed__1,2.4615384615384617,1.5499570522776833
CrystalLLM-no-sg,formula_K3Nd2SnSe6_gen_1544_relaxed__1_relaxed.cif,0.14435568,-2.6248763257726453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Nd2SnSe6_gen_1544_relaxed__1_relaxed.cif,-1.1361717,K3Nd2SnSe6_gen_1544_relaxed__1,5.166666666666667,5.257270098529167
CrystalLLM-no-sg,formula_La2InIr_gen_3571_relaxed__1_relaxed.cif,-0.00074661523,-1.2904080795219657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2InIr_gen_3571_relaxed__1_relaxed.cif,-0.58627766,La2InIr_gen_3571_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_K2In3Pb_gen_613_relaxed__1_relaxed.cif,-0.0013691783,-1.7855070846795238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2In3Pb_gen_613_relaxed__1_relaxed.cif,-0.1869036,K2In3Pb_gen_613_relaxed__1,8.8,3.919183588453085
CrystalLLM-no-sg,formula_KNaHg6_gen_10894_relaxed__1_relaxed.cif,-0.00304538,-0.5298593320567062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNaHg6_gen_10894_relaxed__1_relaxed.cif,-0.15714143,KNaHg6_gen_10894_relaxed__1,8.0,2.6186146828319083
CrystalLLM-no-sg,formula_K2RbLi2OsO6_gen_9272_relaxed__1_relaxed.cif,0.010285012,-2.398241120053798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbLi2OsO6_gen_9272_relaxed__1_relaxed.cif,-1.6924602,K2RbLi2OsO6_gen_9272_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_KYS2_gen_6212_relaxed__1_relaxed.cif,0.9989135,-1.417551836318848e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KYS2_gen_6212_relaxed__1_relaxed.cif,-1.9892677,KYS2_gen_6212_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La3Tl6Sn_gen_5899_relaxed__1_relaxed.cif,1.911074e-05,-1.2247197246238246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tl6Sn_gen_5899_relaxed__1_relaxed.cif,-0.38907254,La3Tl6Sn_gen_5899_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_La3TlIr_gen_6719_relaxed__1_relaxed.cif,-0.0005582571,-0.9500139151294088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3TlIr_gen_6719_relaxed__1_relaxed.cif,-0.5468131,La3TlIr_gen_6719_relaxed__1,4.0,2.0976176963403033
CrystalLLM-no-sg,formula_La2NdAl_gen_4048_relaxed__1_relaxed.cif,-2.6810914e-05,-1.590873045392691e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NdAl_gen_4048_relaxed__1_relaxed.cif,-0.13383783,La2NdAl_gen_4048_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KHfSe2_gen_7454_relaxed__1_relaxed.cif,4.991889e-05,-1.4441105096876576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KHfSe2_gen_7454_relaxed__1_relaxed.cif,-1.1019372,KHfSe2_gen_7454_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_K2PbCl6_gen_2737_relaxed__1_relaxed.cif,0.99821126,-1.265221364012701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2PbCl6_gen_2737_relaxed__1_relaxed.cif,-1.6728815,K2PbCl6_gen_2737_relaxed__1,3.3333333333333335,3.39934634239519
CrystalLLM-no-sg,formula_La2Tb2Nd4Dy_gen_7888_relaxed__1_relaxed.cif,-0.0008168295,-1.6151411449481927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Tb2Nd4Dy_gen_7888_relaxed__1_relaxed.cif,0.1250481,La2Tb2Nd4Dy_gen_7888_relaxed__1,7.666666666666667,2.748737083745107
CrystalLLM-no-sg,formula_La3Er2TmTe6_gen_5595_relaxed__1_relaxed.cif,0.00022958964,-0.5181504744242511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Er2TmTe6_gen_5595_relaxed__1_relaxed.cif,-1.621201,La3Er2TmTe6_gen_5595_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_K2Cd2In2SnHg3_gen_11769_relaxed__1_relaxed.cif,-0.0024583898,-1.1525688549752957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Cd2In2SnHg3_gen_11769_relaxed__1_relaxed.cif,-0.1371983,K2Cd2In2SnHg3_gen_11769_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_KRu2PbF14_gen_1531_relaxed__1_relaxed.cif,0.9995893,-0.4851423940615812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRu2PbF14_gen_1531_relaxed__1_relaxed.cif,-2.1544886,KRu2PbF14_gen_1531_relaxed__1,1.8888888888888888,1.629208699846131
CrystalLLM-no-sg,formula_La2Sm6Y3Er_gen_7340_relaxed__1_relaxed.cif,-0.00046661496,-1.3844442783493758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sm6Y3Er_gen_7340_relaxed__1_relaxed.cif,1.0871342,La2Sm6Y3Er_gen_7340_relaxed__1,3.5555555555555554,0.49690399499995325
CrystalLLM-no-sg,formula_K3TbCdTe4_gen_161_relaxed__1_relaxed.cif,0.9985211,-0.7487596033372119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3TbCdTe4_gen_161_relaxed__1_relaxed.cif,-1.1924014,K3TbCdTe4_gen_161_relaxed__1,3.7777777777777777,1.9876159799998132
CrystalLLM-no-sg,formula_K2Ba3In2_gen_8430_relaxed__1_relaxed.cif,-0.0022626556,-0.655890493272807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Ba3In2_gen_8430_relaxed__1_relaxed.cif,0.0019358993,K2Ba3In2_gen_8430_relaxed__1,3.5,2.0615528128088303
CrystalLLM-no-sg,formula_K4Zn4GaS9_gen_11480_relaxed__1_relaxed.cif,0.99986124,-0.1253636500497701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Zn4GaS9_gen_11480_relaxed__1_relaxed.cif,-1.1546355,K4Zn4GaS9_gen_11480_relaxed__1,3.0588235294117645,1.6259147013041475
CrystalLLM-no-sg,formula_KInO2_gen_4654_relaxed__1_relaxed.cif,0.9984331,-2.10643314439038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KInO2_gen_4654_relaxed__1_relaxed.cif,-1.9133638,KInO2_gen_4654_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_KCd4As3_gen_921_relaxed__1_relaxed.cif,-0.0010665171,-0.0969203680282469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCd4As3_gen_921_relaxed__1_relaxed.cif,-0.25821507,KCd4As3_gen_921_relaxed__1,6.0,4.0
CrystalLLM-no-sg,formula_La2Sc(TlSe2)3_gen_4663_relaxed__1_relaxed.cif,-0.0016916096,-3.927198650776373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sc(TlSe2)3_gen_4663_relaxed__1_relaxed.cif,-1.064046,La2Sc(TlSe2)3_gen_4663_relaxed__1,3.3333333333333335,2.094967514996089
CrystalLLM-no-sg,formula_K4H2OF3_gen_10026_relaxed__1_relaxed.cif,1.0001571,-0.1813963073990239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4H2OF3_gen_10026_relaxed__1_relaxed.cif,-2.5048811,K4H2OF3_gen_10026_relaxed__1,3.1818181818181817,1.4658650451451907
CrystalLLM-no-sg,formula_La3RuCl2_gen_7510_relaxed__1_relaxed.cif,0.0003055632,-0.0039963501095459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3RuCl2_gen_7510_relaxed__1_relaxed.cif,-1.4941778,La3RuCl2_gen_7510_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-no-sg,formula_K2CuPd3F12_gen_8164_relaxed__1_relaxed.cif,0.96621716,-1.6401711091705992e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CuPd3F12_gen_8164_relaxed__1_relaxed.cif,-1.9858546,K2CuPd3F12_gen_8164_relaxed__1,2.375,1.6153559979150107
CrystalLLM-no-sg,formula_La12Hg3Rh5_gen_10058_relaxed__1_relaxed.cif,-0.0019541755,-1.689055128221896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La12Hg3Rh5_gen_10058_relaxed__1_relaxed.cif,-0.71495855,La12Hg3Rh5_gen_10058_relaxed__1,3.4,1.8547236990991405
CrystalLLM-no-sg,formula_KRb3O_gen_3180_relaxed__1_relaxed.cif,-0.0019110739,-0.9886136880313318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb3O_gen_3180_relaxed__1_relaxed.cif,-0.45574218,KRb3O_gen_3180_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_K5Cd3_gen_1834_relaxed__1_relaxed.cif,-0.0014149472,-9.601433357555009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Cd3_gen_1834_relaxed__1_relaxed.cif,-0.06874576,K5Cd3_gen_1834_relaxed__1,5.0,2.7838821814150108
CrystalLLM-no-sg,formula_K2CuAs2Pb_gen_2526_relaxed__1_relaxed.cif,0.9987676,-0.0535537511781634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CuAs2Pb_gen_2526_relaxed__1_relaxed.cif,-0.34281623,K2CuAs2Pb_gen_2526_relaxed__1,2.8333333333333335,1.5723301886761005
CrystalLLM-no-sg,formula_La3PtRh_gen_837_relaxed__1_relaxed.cif,0.00096391886,-1.2689603347238758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3PtRh_gen_837_relaxed__1_relaxed.cif,-3.130704,La3PtRh_gen_837_relaxed__1,1.8,1.469693845669907
CrystalLLM-no-sg,formula_K2HoNi3F12_gen_8355_relaxed__1_relaxed.cif,0.9974086,-4.675879961005315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2HoNi3F12_gen_8355_relaxed__1_relaxed.cif,-2.6129377,K2HoNi3F12_gen_8355_relaxed__1,2.6666666666666665,2.6457513110645907
CrystalLLM-no-sg,formula_La2CuN2O_gen_2545_relaxed__1_relaxed.cif,0.99888146,-3.415034822939456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CuN2O_gen_2545_relaxed__1_relaxed.cif,-1.5528299,La2CuN2O_gen_2545_relaxed__1,3.3333333333333335,2.0548046676563256
CrystalLLM-no-sg,formula_KTlPb4_gen_7952_relaxed__1_relaxed.cif,0.003621459,-0.7992199768305167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlPb4_gen_7952_relaxed__1_relaxed.cif,-0.050189942,KTlPb4_gen_7952_relaxed__1,5.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_La2Ga4PdAu3_gen_5159_relaxed__1_relaxed.cif,0.0002840832,-0.1845421719706812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ga4PdAu3_gen_5159_relaxed__1_relaxed.cif,-0.7151822,La2Ga4PdAu3_gen_5159_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_K3SrAg8_gen_4465_relaxed__1_relaxed.cif,9.267032e-05,-2.036453844757569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3SrAg8_gen_4465_relaxed__1_relaxed.cif,0.120118976,K3SrAg8_gen_4465_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-no-sg,formula_La3Al_gen_7178_relaxed__1_relaxed.cif,-0.00023015589,-1.2863627102393402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Al_gen_7178_relaxed__1_relaxed.cif,-0.092797294,La3Al_gen_7178_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_La3AgRh_gen_7463_relaxed__1_relaxed.cif,-0.00066440925,-0.6368476663845654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3AgRh_gen_7463_relaxed__1_relaxed.cif,-0.43667984,La3AgRh_gen_7463_relaxed__1,4.6,2.244994432064365
CrystalLLM-no-sg,formula_La(PrSm4)3_gen_1635_relaxed__1_relaxed.cif,-0.001471281,-3.1317757255855083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(PrSm4)3_gen_1635_relaxed__1_relaxed.cif,0.30807823,La(PrSm4)3_gen_1635_relaxed__1,3.230769230769231,2.0811921936105664
CrystalLLM-no-sg,formula_KHfAlS4_gen_6452_relaxed__1_relaxed.cif,1.0006597,-1.5415067746933944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KHfAlS4_gen_6452_relaxed__1_relaxed.cif,-1.7187753,KHfAlS4_gen_6452_relaxed__1,3.0,1.1952286093343936
CrystalLLM-no-sg,formula_La2Pd3Au7_gen_4724_relaxed__1_relaxed.cif,-0.00060965866,-1.5359613376954284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pd3Au7_gen_4724_relaxed__1_relaxed.cif,-0.56652117,La2Pd3Au7_gen_4724_relaxed__1,5.0,1.5491933384829668
CrystalLLM-no-sg,formula_La2Nd4Bi3N2_gen_4036_relaxed__1_relaxed.cif,0.00011966005,-6.643115299374374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Nd4Bi3N2_gen_4036_relaxed__1_relaxed.cif,-1.0943223,La2Nd4Bi3N2_gen_4036_relaxed__1,3.6363636363636362,2.869042516010818
CrystalLLM-no-sg,formula_KCdIn2_gen_10516_relaxed__1_relaxed.cif,-0.002961766,-0.9925766663426044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCdIn2_gen_10516_relaxed__1_relaxed.cif,-0.13778746,KCdIn2_gen_10516_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_La11Pr3Ga2_gen_832_relaxed__1_relaxed.cif,-0.00023385137,-1.3810254845383254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La11Pr3Ga2_gen_832_relaxed__1_relaxed.cif,-0.1929016,La11Pr3Ga2_gen_832_relaxed__1,2.6,1.9595917942265426
CrystalLLM-no-sg,formula_KTmCoF6_gen_9162_relaxed__1_relaxed.cif,1.0001047,-0.7838014982168217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTmCoF6_gen_9162_relaxed__1_relaxed.cif,-3.4236636,KTmCoF6_gen_9162_relaxed__1,3.0,2.581988897471611
CrystalLLM-no-sg,formula_KNa2CdAgI6_gen_11409_relaxed__1_relaxed.cif,0.9971163,-0.67455391979685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa2CdAgI6_gen_11409_relaxed__1_relaxed.cif,-1.097713,KNa2CdAgI6_gen_11409_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_K5Rb2InP2_gen_3198_relaxed__1_relaxed.cif,-0.0012718514,-6.876736399407608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Rb2InP2_gen_3198_relaxed__1_relaxed.cif,-0.17735003,K5Rb2InP2_gen_3198_relaxed__1,3.2222222222222223,1.227262335243029
CrystalLLM-no-sg,formula_La2Sc4Ge3O2_gen_6328_relaxed__1_relaxed.cif,-0.0010422468,-3.0106444927951523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sc4Ge3O2_gen_6328_relaxed__1_relaxed.cif,-1.5113791,La2Sc4Ge3O2_gen_6328_relaxed__1,1.6363636363636365,1.1499191491521379
CrystalLLM-no-sg,formula_La3Tm2MnCu2S11_gen_11394_relaxed__1_relaxed.cif,0.9990355,-0.1522889977130963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tm2MnCu2S11_gen_11394_relaxed__1_relaxed.cif,-2.5516243,La3Tm2MnCu2S11_gen_11394_relaxed__1,2.263157894736842,1.0683043752728651
CrystalLLM-no-sg,formula_La4IrRhCl2_gen_7921_relaxed__1_relaxed.cif,0.0008362867,-1.539189615040352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4IrRhCl2_gen_7921_relaxed__1_relaxed.cif,-1.6688215,La4IrRhCl2_gen_7921_relaxed__1,4.333333333333333,2.3570226039551585
CrystalLLM-no-sg,formula_La2GaFeC_gen_3864_relaxed__1_relaxed.cif,-6.8448484e-05,-3.322472183327811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2GaFeC_gen_3864_relaxed__1_relaxed.cif,-0.078362465,La2GaFeC_gen_3864_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_La4Pr3Tl2N3_gen_4524_relaxed__1_relaxed.cif,-0.0012376979,-1.4388409458584858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Pr3Tl2N3_gen_4524_relaxed__1_relaxed.cif,-1.0630703,La4Pr3Tl2N3_gen_4524_relaxed__1,4.833333333333333,2.5440562537456244
CrystalLLM-no-sg,formula_K3Tb(CeTe3)2_gen_5333_relaxed__1_relaxed.cif,0.010093648,-39.66376791903355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Tb(CeTe3)2_gen_5333_relaxed__1_relaxed.cif,-1.5398079,K3Tb(CeTe3)2_gen_5333_relaxed__1,4.4,5.571355310873647
CrystalLLM-no-sg,formula_K3Cu6Se7_gen_11441_relaxed__1_relaxed.cif,0.7583034,-1.4295963100740097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Cu6Se7_gen_11441_relaxed__1_relaxed.cif,-0.38559973,K3Cu6Se7_gen_11441_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_K2NaCl3_gen_2066_relaxed__1_relaxed.cif,1.0006486,-1.3335008394703278e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaCl3_gen_2066_relaxed__1_relaxed.cif,-2.202242,K2NaCl3_gen_2066_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_IrOs4Rh_gen_3414_relaxed__1_relaxed.cif,-0.0009897351,-2.6030114252674377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_IrOs4Rh_gen_3414_relaxed__1_relaxed.cif,0.2804712,IrOs4Rh_gen_3414_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_La4NdHo3_gen_4078_relaxed__1_relaxed.cif,-0.00051075965,-2.351944317708881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4NdHo3_gen_4078_relaxed__1_relaxed.cif,0.26794893,La4NdHo3_gen_4078_relaxed__1,5.0,3.3166247903554
CrystalLLM-no-sg,formula_K2BaCuO3_gen_7899_relaxed__1_relaxed.cif,0.0085789,-2.163809200565852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaCuO3_gen_7899_relaxed__1_relaxed.cif,-1.6610783,K2BaCuO3_gen_7899_relaxed__1,2.857142857142857,1.3552618543578767
CrystalLLM-no-sg,formula_KTm2Br6_gen_7959_relaxed__1_relaxed.cif,0.99877,-1.4533416417441738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTm2Br6_gen_7959_relaxed__1_relaxed.cif,-2.0059626,KTm2Br6_gen_7959_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_La5CeTl2In_gen_3342_relaxed__1_relaxed.cif,-8.836761e-05,-1.0001062188230289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5CeTl2In_gen_3342_relaxed__1_relaxed.cif,-0.3156249,La5CeTl2In_gen_3342_relaxed__1,4.777777777777778,2.249828525701843
CrystalLLM-no-sg,formula_KZrTlS3_gen_348_relaxed__1_relaxed.cif,1.0001931,-0.1909356529979329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KZrTlS3_gen_348_relaxed__1_relaxed.cif,-1.5210338,KZrTlS3_gen_348_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_K3Sb2_gen_8042_relaxed__1_relaxed.cif,-0.0016075484,-1.478199033549295e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Sb2_gen_8042_relaxed__1_relaxed.cif,-0.48195022,K3Sb2_gen_8042_relaxed__1,3.2,1.9390719429665317
CrystalLLM-no-sg,formula_KBa2_gen_10376_relaxed__1_relaxed.cif,-0.003500849,-0.0479341307956072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBa2_gen_10376_relaxed__1_relaxed.cif,-0.023909703,KBa2_gen_10376_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_K2LiHgBr4_gen_10584_relaxed__1_relaxed.cif,0.99724686,-0.924235760422778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2LiHgBr4_gen_10584_relaxed__1_relaxed.cif,-1.6080011,K2LiHgBr4_gen_10584_relaxed__1,2.625,1.79843682124227
CrystalLLM-no-sg,formula_K2BaCaP2_gen_11722_relaxed__1_relaxed.cif,1.000369,-2.919335794036616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaCaP2_gen_11722_relaxed__1_relaxed.cif,-2.7526038,K2BaCaP2_gen_11722_relaxed__1,2.5833333333333335,1.8911342863183696
CrystalLLM-no-sg,formula_K2SrGeTe4_gen_9504_relaxed__1_relaxed.cif,0.010089837,-3.0117594676835377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2SrGeTe4_gen_9504_relaxed__1_relaxed.cif,-1.1174097,K2SrGeTe4_gen_9504_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_K3I2O7_gen_8424_relaxed__1_relaxed.cif,0.998981,-4.065775525725448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3I2O7_gen_8424_relaxed__1_relaxed.cif,-1.1937542,K3I2O7_gen_8424_relaxed__1,1.7692307692307692,1.2498520622516862
CrystalLLM-no-sg,formula_KRb(AsCl4)2_gen_413_relaxed__1_relaxed.cif,1.0027901,-1.3485913496664432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb(AsCl4)2_gen_413_relaxed__1_relaxed.cif,-1.5141364,KRb(AsCl4)2_gen_413_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-no-sg,formula_K3Sm2ErTe6_gen_9026_relaxed__1_relaxed.cif,0.9973748,-8.37112396129307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Sm2ErTe6_gen_9026_relaxed__1_relaxed.cif,-1.5049622,K3Sm2ErTe6_gen_9026_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_KMgZnSn2_gen_2345_relaxed__1_relaxed.cif,-0.00059239194,-1.6428147991886424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMgZnSn2_gen_2345_relaxed__1_relaxed.cif,-0.19763193,KMgZnSn2_gen_2345_relaxed__1,5.6,1.9595917942265424
CrystalLLM-no-sg,formula_KSr3Rh_gen_6105_relaxed__1_relaxed.cif,-0.0019357055,-0.8259514877506376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSr3Rh_gen_6105_relaxed__1_relaxed.cif,-0.1534386,KSr3Rh_gen_6105_relaxed__1,4.6,4.029888335921977
CrystalLLM-no-sg,formula_KTlS2O8F_gen_11252_relaxed__1_relaxed.cif,1.001454,-2.864602875413828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlS2O8F_gen_11252_relaxed__1_relaxed.cif,-1.7362598,KTlS2O8F_gen_11252_relaxed__1,2.8333333333333335,3.210226714043037
CrystalLLM-no-sg,formula_La2Sb4IrPt3_gen_1805_relaxed__1_relaxed.cif,-1.4774501e-05,-0.0248931407534029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sb4IrPt3_gen_1805_relaxed__1_relaxed.cif,-0.94974494,La2Sb4IrPt3_gen_1805_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_KDyI6_gen_6868_relaxed__1_relaxed.cif,0.9970832,-0.3543611243918849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KDyI6_gen_6868_relaxed__1_relaxed.cif,-1.3856064,KDyI6_gen_6868_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_La3Nd5(YEr)2_gen_3398_relaxed__1_relaxed.cif,-0.00012189895,-0.4094613313850056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Nd5(YEr)2_gen_3398_relaxed__1_relaxed.cif,0.041754752,La3Nd5(YEr)2_gen_3398_relaxed__1,4.8,3.1240998703626617
CrystalLLM-no-sg,formula_K2(AuBr3)3_gen_10645_relaxed__1_relaxed.cif,0.07418993,-0.3035865282512239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2(AuBr3)3_gen_10645_relaxed__1_relaxed.cif,-0.9277959,K2(AuBr3)3_gen_10645_relaxed__1,2.5714285714285716,0.82065180664829
CrystalLLM-no-sg,formula_KPdO2_gen_3373_relaxed__1_relaxed.cif,0.98946214,-0.7915578750185474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPdO2_gen_3373_relaxed__1_relaxed.cif,-1.2097728,KPdO2_gen_3373_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_K2Cu3AgS4_gen_6802_relaxed__1_relaxed.cif,6.651878e-05,-0.4976279120057246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Cu3AgS4_gen_6802_relaxed__1_relaxed.cif,-0.81672204,K2Cu3AgS4_gen_6802_relaxed__1,4.8,1.6
CrystalLLM-no-sg,formula_K2HgAu4_gen_11777_relaxed__1_relaxed.cif,-0.0016700774,-0.9692329057320128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2HgAu4_gen_11777_relaxed__1_relaxed.cif,-0.28676552,K2HgAu4_gen_11777_relaxed__1,5.428571428571429,2.0603150145508513
CrystalLLM-no-sg,formula_La3TmTlCo_gen_5214_relaxed__1_relaxed.cif,-0.00079904124,-0.7953978189354841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3TmTlCo_gen_5214_relaxed__1_relaxed.cif,-0.216266,La3TmTlCo_gen_5214_relaxed__1,3.5,2.362907813126304
CrystalLLM-no-sg,formula_K6RbInO4_gen_10186_relaxed__1_relaxed.cif,0.00026491657,-4.61068184110318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K6RbInO4_gen_10186_relaxed__1_relaxed.cif,-1.3877887,K6RbInO4_gen_10186_relaxed__1,2.5454545454545454,1.3726971700492272
CrystalLLM-no-sg,formula_K2BaTa2O4F3_gen_9291_relaxed__1_relaxed.cif,0.99692166,-3.6047281063977534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaTa2O4F3_gen_9291_relaxed__1_relaxed.cif,-3.0371776,K2BaTa2O4F3_gen_9291_relaxed__1,2.5,1.9364916731037085
CrystalLLM-no-sg,formula_KCr3CuS7_gen_9419_relaxed__1_relaxed.cif,0.000582166,-0.121796042496204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCr3CuS7_gen_9419_relaxed__1_relaxed.cif,-0.9342083,KCr3CuS7_gen_9419_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_KCdAuI6_gen_11597_relaxed__1_relaxed.cif,0.99278677,-1.2086973155858831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCdAuI6_gen_11597_relaxed__1_relaxed.cif,-0.36115664,KCdAuI6_gen_11597_relaxed__1,3.111111111111111,0.9938079899999066
CrystalLLM-no-sg,formula_K3Ce(YTe3)2_gen_5117_relaxed__1_relaxed.cif,0.9988259,-1.1824625466084448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ce(YTe3)2_gen_5117_relaxed__1_relaxed.cif,-1.5202225,K3Ce(YTe3)2_gen_5117_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_La3Hg13_gen_11108_relaxed__1_relaxed.cif,-0.0020611659,-0.6167189427652987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Hg13_gen_11108_relaxed__1_relaxed.cif,-0.38195878,La3Hg13_gen_11108_relaxed__1,6.0,2.935197542821371
CrystalLLM-no-sg,formula_La(ZnNi)2_gen_2363_relaxed__1_relaxed.cif,4.74751e-05,-2.906717374801232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(ZnNi)2_gen_2363_relaxed__1_relaxed.cif,0.3102845,La(ZnNi)2_gen_2363_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_KMo2PbO8_gen_6343_relaxed__1_relaxed.cif,0.99863636,-7.436623339985403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMo2PbO8_gen_6343_relaxed__1_relaxed.cif,-1.9878836,KMo2PbO8_gen_6343_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_La5Cd_gen_10826_relaxed__1_relaxed.cif,-0.0008840598,-0.3446305988342432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Cd_gen_10826_relaxed__1_relaxed.cif,-0.15406293,La5Cd_gen_10826_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La2HoSc_gen_7489_relaxed__1_relaxed.cif,-0.0013867505,-4.0190388065886864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2HoSc_gen_7489_relaxed__1_relaxed.cif,0.031235918,La2HoSc_gen_7489_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KBiAs3S7_gen_4026_relaxed__1_relaxed.cif,-0.014818143,-6.876637062780738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBiAs3S7_gen_4026_relaxed__1_relaxed.cif,-0.32105818,KBiAs3S7_gen_4026_relaxed__1,2.75,1.920286436967152
CrystalLLM-no-sg,formula_KBa2Pd_gen_10721_relaxed__1_relaxed.cif,0.00068635494,-0.8443170461668195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBa2Pd_gen_10721_relaxed__1_relaxed.cif,-0.074810654,KBa2Pd_gen_10721_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_KSrH2_gen_2020_relaxed__1_relaxed.cif,0.99845695,-10.290552435011833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSrH2_gen_2020_relaxed__1_relaxed.cif,-0.45669255,KSrH2_gen_2020_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La5ZnCu4_gen_4464_relaxed__1_relaxed.cif,-0.0008530505,-2.4343314082441343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5ZnCu4_gen_4464_relaxed__1_relaxed.cif,-0.15435337,La5ZnCu4_gen_4464_relaxed__1,4.0,1.5
CrystalLLM-no-sg,formula_La2CdSn_gen_9645_relaxed__1_relaxed.cif,-5.2548945e-05,-3.4274851286533845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CdSn_gen_9645_relaxed__1_relaxed.cif,-0.5991006,La2CdSn_gen_9645_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KZnSnP_gen_5986_relaxed__1_relaxed.cif,-0.0003255941,-1.0781770534688129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KZnSnP_gen_5986_relaxed__1_relaxed.cif,-0.12535693,KZnSnP_gen_5986_relaxed__1,5.5,2.29128784747792
CrystalLLM-no-sg,formula_K(SnPd)4_gen_10639_relaxed__1_relaxed.cif,0.00043559074,-2.0345974602478587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(SnPd)4_gen_10639_relaxed__1_relaxed.cif,-0.2279003,K(SnPd)4_gen_10639_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_KPtPb4_gen_4644_relaxed__1_relaxed.cif,-0.0024146587,-2.2986492844314657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPtPb4_gen_4644_relaxed__1_relaxed.cif,0.038904294,KPtPb4_gen_4644_relaxed__1,3.6666666666666665,2.357022603955158
CrystalLLM-no-sg,formula_K2Na11Sn7_gen_4564_relaxed__1_relaxed.cif,-0.00030022115,-6.804269647228019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Na11Sn7_gen_4564_relaxed__1_relaxed.cif,-0.100762114,K2Na11Sn7_gen_4564_relaxed__1,3.473684210526316,3.843907291896887
CrystalLLM-no-sg,formula_La3Tl4GeS8_gen_6092_relaxed__1_relaxed.cif,0.2179914,-5.773521245727503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tl4GeS8_gen_6092_relaxed__1_relaxed.cif,-1.2883958,La3Tl4GeS8_gen_6092_relaxed__1,3.2222222222222223,1.2717247935843996
CrystalLLM-no-sg,formula_KLiTeO3_gen_2268_relaxed__1_relaxed.cif,0.9993489,-1.6922331542393476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLiTeO3_gen_2268_relaxed__1_relaxed.cif,-1.818937,KLiTeO3_gen_2268_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_K(AgTe)2_gen_623_relaxed__1_relaxed.cif,0.00745973,-1.7843719817704695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(AgTe)2_gen_623_relaxed__1_relaxed.cif,-0.39758396,K(AgTe)2_gen_623_relaxed__1,4.0,1.2649110640673518
CrystalLLM-no-sg,formula_La4SeS3_gen_10170_relaxed__1_relaxed.cif,0.9988171,-0.4014054161645535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4SeS3_gen_10170_relaxed__1_relaxed.cif,-2.3896163,La4SeS3_gen_10170_relaxed__1,3.0,1.0954451150103321
CrystalLLM-no-sg,formula_La2NdRu_gen_5284_relaxed__1_relaxed.cif,-0.00077570975,-2.7388378923977474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NdRu_gen_5284_relaxed__1_relaxed.cif,0.020321056,La2NdRu_gen_5284_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_K2BaReHO5_gen_202_relaxed__1_relaxed.cif,0.99961007,-30.91967411271101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaReHO5_gen_202_relaxed__1_relaxed.cif,-1.1961031,K2BaReHO5_gen_202_relaxed__1,2.0,2.449489742783178
CrystalLLM-no-sg,formula_IrOsRu_gen_1374_relaxed__1_relaxed.cif,-0.0014371797,-1.0946779814947671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_IrOsRu_gen_1374_relaxed__1_relaxed.cif,0.06776917,IrOsRu_gen_1374_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_KCaCuF6_gen_6460_relaxed__1_relaxed.cif,1.001427,-3.206046919048919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCaCuF6_gen_6460_relaxed__1_relaxed.cif,-2.2318397,KCaCuF6_gen_6460_relaxed__1,2.7142857142857144,2.1852940772540506
CrystalLLM-no-sg,formula_KNa3_gen_4423_relaxed__1_relaxed.cif,-0.0014005266,-1.29047385649889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa3_gen_4423_relaxed__1_relaxed.cif,0.073293224,KNa3_gen_4423_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K2NaScF6_gen_4732_relaxed__1_relaxed.cif,0.99944067,-1.2486929865106364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaScF6_gen_4732_relaxed__1_relaxed.cif,-3.475099,K2NaScF6_gen_4732_relaxed__1,2.8,1.5362291495737217
CrystalLLM-no-sg,formula_K8(CuSb3)3_gen_5504_relaxed__1_relaxed.cif,0.99537694,-1.5697340922460792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K8(CuSb3)3_gen_5504_relaxed__1_relaxed.cif,-0.43892175,K8(CuSb3)3_gen_5504_relaxed__1,4.0,3.0
CrystalLLM-no-sg,formula_La2Tl2Co_gen_11725_relaxed__1_relaxed.cif,0.00016956031,-0.9428967874118938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Tl2Co_gen_11725_relaxed__1_relaxed.cif,-0.1666618,La2Tl2Co_gen_11725_relaxed__1,4.666666666666667,2.494438257849294
CrystalLLM-no-sg,formula_K3Ce3TiO8_gen_6038_relaxed__1_relaxed.cif,0.19358398,-7.237013383036302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ce3TiO8_gen_6038_relaxed__1_relaxed.cif,-2.5805314,K3Ce3TiO8_gen_6038_relaxed__1,2.8,2.315167380558045
CrystalLLM-no-sg,formula_KBr5_gen_6835_relaxed__1_relaxed.cif,0.99833596,-0.5187185814409739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBr5_gen_6835_relaxed__1_relaxed.cif,-1.2480425,KBr5_gen_6835_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_La3Tb2Ag_gen_11575_relaxed__1_relaxed.cif,0.00024369359,-1.2476627907185265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tb2Ag_gen_11575_relaxed__1_relaxed.cif,0.0054445714,La3Tb2Ag_gen_11575_relaxed__1,4.75,1.713913650100261
CrystalLLM-no-sg,formula_La3Nd5Tm4_gen_4562_relaxed__1_relaxed.cif,-0.00026311353,-1.1503028305723406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Nd5Tm4_gen_4562_relaxed__1_relaxed.cif,0.41136333,La3Nd5Tm4_gen_4562_relaxed__1,4.285714285714286,2.373321103690879
CrystalLLM-no-sg,formula_KSe3_gen_9928_relaxed__1_relaxed.cif,0.99867284,-0.7113110625215535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSe3_gen_9928_relaxed__1_relaxed.cif,-0.6303138,KSe3_gen_9928_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_La4Zn3Cu_gen_9010_relaxed__1_relaxed.cif,-0.0009997413,-3.510522876125589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Zn3Cu_gen_9010_relaxed__1_relaxed.cif,-0.22969323,La4Zn3Cu_gen_9010_relaxed__1,4.25,3.418698582794336
CrystalLLM-no-sg,formula_K2Ba3Zn2F11_gen_10314_relaxed__1_relaxed.cif,1.0000191,-1.5194862501488384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Ba3Zn2F11_gen_10314_relaxed__1_relaxed.cif,-3.25022,K2Ba3Zn2F11_gen_10314_relaxed__1,3.2,2.9933259094191533
CrystalLLM-no-sg,formula_La2I7_gen_4714_relaxed__1_relaxed.cif,0.0052450225,-0.0629651884772584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2I7_gen_4714_relaxed__1_relaxed.cif,-1.4509043,La2I7_gen_4714_relaxed__1,3.4285714285714284,3.7361990944634345
CrystalLLM-no-sg,formula_KRbTl2Pd_gen_1819_relaxed__1_relaxed.cif,-0.001250945,-0.0885462456082678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbTl2Pd_gen_1819_relaxed__1_relaxed.cif,-0.11128993,KRbTl2Pd_gen_1819_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_KNaFeBr5_gen_1775_relaxed__1_relaxed.cif,0.99658644,-1.2491895672931692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNaFeBr5_gen_1775_relaxed__1_relaxed.cif,-1.3401006,KNaFeBr5_gen_1775_relaxed__1,2.4285714285714284,1.293626448305345
CrystalLLM-no-sg,formula_KPr2NdTe4_gen_3513_relaxed__1_relaxed.cif,1.0016481,-1.260530756754445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPr2NdTe4_gen_3513_relaxed__1_relaxed.cif,-1.4911245,KPr2NdTe4_gen_3513_relaxed__1,4.25,2.9047375096555625
CrystalLLM-no-sg,formula_K3RbIr2O9_gen_9467_relaxed__1_relaxed.cif,-0.0022042803,-3.03305002260775e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3RbIr2O9_gen_9467_relaxed__1_relaxed.cif,-1.4586074,K3RbIr2O9_gen_9467_relaxed__1,3.6,3.4985711369071804
CrystalLLM-no-sg,formula_La2ZrSn3Ir4_gen_4122_relaxed__1_relaxed.cif,0.00018225238,-0.685631697634273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ZrSn3Ir4_gen_4122_relaxed__1_relaxed.cif,-0.82488,La2ZrSn3Ir4_gen_4122_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-no-sg,formula_K2Rb4Cd2Pb_gen_4683_relaxed__1_relaxed.cif,-0.00070350245,-1.664782353363291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Rb4Cd2Pb_gen_4683_relaxed__1_relaxed.cif,-0.026210546,K2Rb4Cd2Pb_gen_4683_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_La2YGa2_gen_9312_relaxed__1_relaxed.cif,-0.00045032054,-1.330240150138201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2YGa2_gen_9312_relaxed__1_relaxed.cif,-0.30404836,La2YGa2_gen_9312_relaxed__1,9.142857142857142,1.4568627181693672
CrystalLLM-no-sg,formula_Ir6RuRh_gen_5952_relaxed__1_relaxed.cif,-0.0005045794,-7.550600840720536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_Ir6RuRh_gen_5952_relaxed__1_relaxed.cif,-0.03338343,Ir6RuRh_gen_5952_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_La2AgSn3Pd4_gen_10533_relaxed__1_relaxed.cif,0.00026070327,-1.566504670675343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2AgSn3Pd4_gen_10533_relaxed__1_relaxed.cif,-0.69998693,La2AgSn3Pd4_gen_10533_relaxed__1,4.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_K4RbNa2Hg_gen_7351_relaxed__1_relaxed.cif,-0.0027656592,-0.9516153215297164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4RbNa2Hg_gen_7351_relaxed__1_relaxed.cif,0.17563415,K4RbNa2Hg_gen_7351_relaxed__1,5.25,2.5860201081971503
CrystalLLM-no-sg,formula_K(SbRh)2_gen_7038_relaxed__1_relaxed.cif,-0.0011141226,6.741100130625876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(SbRh)2_gen_7038_relaxed__1_relaxed.cif,-0.5131161,K(SbRh)2_gen_7038_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_K3Tl(CoCl4)2_gen_9805_relaxed__1_relaxed.cif,1.001055,-1.5300196218019044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Tl(CoCl4)2_gen_9805_relaxed__1_relaxed.cif,-1.6058676,K3Tl(CoCl4)2_gen_9805_relaxed__1,2.142857142857143,1.8844151368961315
CrystalLLM-no-sg,formula_La3In_gen_3106_relaxed__1_relaxed.cif,-0.0002497658,-9.284706929609513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3In_gen_3106_relaxed__1_relaxed.cif,-0.2512488,La3In_gen_3106_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KGaPb_gen_8773_relaxed__1_relaxed.cif,-0.0019897223,-7.78600578916428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KGaPb_gen_8773_relaxed__1_relaxed.cif,-0.09662682,KGaPb_gen_8773_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_KTbSe2_gen_4542_relaxed__1_relaxed.cif,0.86889184,1.837127753743568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTbSe2_gen_4542_relaxed__1_relaxed.cif,-1.8169566,KTbSe2_gen_4542_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_KMgZn2_gen_5346_relaxed__1_relaxed.cif,-0.0008943677,-1.790074406981654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMgZn2_gen_5346_relaxed__1_relaxed.cif,-0.09996251,KMgZn2_gen_5346_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_La3Er(TmAs3)2_gen_4430_relaxed__1_relaxed.cif,-0.000304915,-0.811595497077578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Er(TmAs3)2_gen_4430_relaxed__1_relaxed.cif,-1.2230837,La3Er(TmAs3)2_gen_4430_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_K8PdO_gen_3535_relaxed__1_relaxed.cif,-0.0026279278,-2.4420465343887323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K8PdO_gen_3535_relaxed__1_relaxed.cif,-0.25693083,K8PdO_gen_3535_relaxed__1,2.4,2.8
CrystalLLM-no-sg,formula_K3Er(SbO3)2_gen_8421_relaxed__1_relaxed.cif,0.9973142,-2.669367630470676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Er(SbO3)2_gen_8421_relaxed__1_relaxed.cif,-2.403703,K3Er(SbO3)2_gen_8421_relaxed__1,3.5,3.0413812651491097
CrystalLLM-no-sg,formula_KVZnSe3_gen_10908_relaxed__1_relaxed.cif,0.99855995,-1.6979020503482252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KVZnSe3_gen_10908_relaxed__1_relaxed.cif,-0.9985013,KVZnSe3_gen_10908_relaxed__1,3.2857142857142856,1.749635530559413
CrystalLLM-no-sg,formula_La2Y9Tl7_gen_11532_relaxed__1_relaxed.cif,-0.00033940375,-9.024189243566217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Y9Tl7_gen_11532_relaxed__1_relaxed.cif,-0.3284409,La2Y9Tl7_gen_11532_relaxed__1,4.166666666666667,2.266911751455907
CrystalLLM-no-sg,formula_Ir5Rh4_gen_3280_relaxed__1_relaxed.cif,-0.0013802089,-0.5613161269951632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_Ir5Rh4_gen_3280_relaxed__1_relaxed.cif,-0.034669563,Ir5Rh4_gen_3280_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-no-sg,formula_La2NiPtC2_gen_4593_relaxed__1_relaxed.cif,-0.0020661354,-8.520882720126118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NiPtC2_gen_4593_relaxed__1_relaxed.cif,-0.55808365,La2NiPtC2_gen_4593_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_La2CeScGa2_gen_5193_relaxed__1_relaxed.cif,0.00034285337,-2.8720396300943007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CeScGa2_gen_5193_relaxed__1_relaxed.cif,-0.12804617,La2CeScGa2_gen_5193_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_K3Nd2(ErSe4)2_gen_9401_relaxed__1_relaxed.cif,0.99948275,-0.0331206949852586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Nd2(ErSe4)2_gen_9401_relaxed__1_relaxed.cif,-1.7539436,K3Nd2(ErSe4)2_gen_9401_relaxed__1,3.7142857142857144,1.2777531299998799
CrystalLLM-no-sg,formula_KIn3Pb2_gen_4989_relaxed__1_relaxed.cif,-0.0009262711,-0.863282008201368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KIn3Pb2_gen_4989_relaxed__1_relaxed.cif,-0.0952557,KIn3Pb2_gen_4989_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_K4Na5_gen_8537_relaxed__1_relaxed.cif,-0.0009636283,-0.0760094474993318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Na5_gen_8537_relaxed__1_relaxed.cif,0.03255886,K4Na5_gen_8537_relaxed__1,5.0,1.5811388300841898
CrystalLLM-no-sg,formula_La3Pr2As2N3_gen_2328_relaxed__1_relaxed.cif,-0.00081592053,-12.538008228008364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Pr2As2N3_gen_2328_relaxed__1_relaxed.cif,-0.5367143,La3Pr2As2N3_gen_2328_relaxed__1,4.545454545454546,2.606412943060264
CrystalLLM-no-sg,formula_La3Zn13Cu4_gen_3731_relaxed__1_relaxed.cif,-0.0008962974,-1.8136011555391989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Zn13Cu4_gen_3731_relaxed__1_relaxed.cif,-0.10779841,La3Zn13Cu4_gen_3731_relaxed__1,2.2222222222222223,1.3966450099973926
CrystalLLM-no-sg,formula_La2NdScSb4_gen_9299_relaxed__1_relaxed.cif,-0.0012349151,-1.267568173921394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NdScSb4_gen_9299_relaxed__1_relaxed.cif,-0.87481225,La2NdScSb4_gen_9299_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-no-sg,formula_La2Pr11Ag5_gen_7904_relaxed__1_relaxed.cif,-0.000173226,-1.8855675474222344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pr11Ag5_gen_7904_relaxed__1_relaxed.cif,0.13160828,La2Pr11Ag5_gen_7904_relaxed__1,3.076923076923077,1.8998598515736105
CrystalLLM-no-sg,formula_La2CeSn_gen_8520_relaxed__1_relaxed.cif,-0.000121515244,-1.523418200406203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CeSn_gen_8520_relaxed__1_relaxed.cif,-0.42280212,La2CeSn_gen_8520_relaxed__1,7.5,2.5
CrystalLLM-no-sg,formula_La6As2C3Cl_gen_5698_relaxed__1_relaxed.cif,-0.0007912703,-0.3107356439082843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6As2C3Cl_gen_5698_relaxed__1_relaxed.cif,-0.9779581,La6As2C3Cl_gen_5698_relaxed__1,2.3636363636363638,1.6663911618021234
CrystalLLM-no-sg,formula_K2AsPd_gen_4877_relaxed__1_relaxed.cif,-0.00032787025,-1.4499883665923177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2AsPd_gen_4877_relaxed__1_relaxed.cif,-0.25884354,K2AsPd_gen_4877_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_K2AgAu_gen_8289_relaxed__1_relaxed.cif,-0.0008999631,-0.1898170437028634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2AgAu_gen_8289_relaxed__1_relaxed.cif,-0.08682071,K2AgAu_gen_8289_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KRbTlGa_gen_10904_relaxed__1_relaxed.cif,-0.001250945,-1.133713631379773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbTlGa_gen_10904_relaxed__1_relaxed.cif,-0.16474934,KRbTlGa_gen_10904_relaxed__1,2.75,1.7853571071357126
CrystalLLM-no-sg,formula_K3Rb3F5_gen_3925_relaxed__1_relaxed.cif,0.9986644,-1.7598280754202713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Rb3F5_gen_3925_relaxed__1_relaxed.cif,-2.7822347,K3Rb3F5_gen_3925_relaxed__1,5.923076923076923,0.9970370305242863
CrystalLLM-no-sg,formula_La2Pr3Ti3N8_gen_359_relaxed__1_relaxed.cif,0.0015928075,-1.2482679648793775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pr3Ti3N8_gen_359_relaxed__1_relaxed.cif,-0.9470427,La2Pr3Ti3N8_gen_359_relaxed__1,2.375,1.2686114456365274
CrystalLLM-no-sg,formula_KCl2_gen_7710_relaxed__1_relaxed.cif,0.9996754,-1.8435626947132904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCl2_gen_7710_relaxed__1_relaxed.cif,-1.161995,KCl2_gen_7710_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La2Nd4DyMg_gen_11512_relaxed__1_relaxed.cif,-0.00042834505,-0.0519686302798931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Nd4DyMg_gen_11512_relaxed__1_relaxed.cif,0.012464568,La2Nd4DyMg_gen_11512_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KNaCl2_gen_4053_relaxed__1_relaxed.cif,1.0014343,-2.448820507466323e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNaCl2_gen_4053_relaxed__1_relaxed.cif,-2.172616,KNaCl2_gen_4053_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_K2Na7Tl4_gen_1231_relaxed__1_relaxed.cif,-0.0009710379,-0.1575380919991927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Na7Tl4_gen_1231_relaxed__1_relaxed.cif,-0.090036795,K2Na7Tl4_gen_1231_relaxed__1,6.0,1.7320508075688772
CrystalLLM-no-sg,formula_KTlHg6_gen_2906_relaxed__1_relaxed.cif,-0.0026425123,-0.2944282822678275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlHg6_gen_2906_relaxed__1_relaxed.cif,-0.14790285,KTlHg6_gen_2906_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_La3Pr4Y3_gen_9199_relaxed__1_relaxed.cif,-0.0009122081,-8.624211524176994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Pr4Y3_gen_9199_relaxed__1_relaxed.cif,0.015991077,La3Pr4Y3_gen_9199_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La5Sm7Ho2_gen_3379_relaxed__1_relaxed.cif,-0.0008671321,-0.8867545446716798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Sm7Ho2_gen_3379_relaxed__1_relaxed.cif,0.6879822,La5Sm7Ho2_gen_3379_relaxed__1,2.909090909090909,0.7925270806437588
CrystalLLM-no-sg,formula_La3Si_gen_498_relaxed__1_relaxed.cif,0.00011567399,-6.013198278978985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Si_gen_498_relaxed__1_relaxed.cif,-0.39097244,La3Si_gen_498_relaxed__1,3.75,1.920286436967152
CrystalLLM-no-sg,formula_La2Nd6Tl_gen_7980_relaxed__1_relaxed.cif,0.0004281476,-0.9503114432697316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Nd6Tl_gen_7980_relaxed__1_relaxed.cif,-0.124316126,La2Nd6Tl_gen_7980_relaxed__1,8.8,1.4696938456699067
CrystalLLM-no-sg,formula_La6CoSi2Br3_gen_8902_relaxed__1_relaxed.cif,1.009269,-4.5848297494992805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6CoSi2Br3_gen_8902_relaxed__1_relaxed.cif,-0.41049814,La6CoSi2Br3_gen_8902_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_KTmMgTe3_gen_6156_relaxed__1_relaxed.cif,0.99861646,-0.8826237903522945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTmMgTe3_gen_6156_relaxed__1_relaxed.cif,-1.2509304,KTmMgTe3_gen_6156_relaxed__1,3.8333333333333335,1.8633899812498247
CrystalLLM-no-sg,formula_K4Ce3PdS8_gen_10165_relaxed__1_relaxed.cif,0.9991065,-7.422627920632465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Ce3PdS8_gen_10165_relaxed__1_relaxed.cif,-1.7560425,K4Ce3PdS8_gen_10165_relaxed__1,3.125,1.6153559979150107
CrystalLLM-no-sg,formula_KScAuBr6_gen_2042_relaxed__1_relaxed.cif,0.999863,-1.4716877498773184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KScAuBr6_gen_2042_relaxed__1_relaxed.cif,-1.5152764,KScAuBr6_gen_2042_relaxed__1,4.0,3.265986323710904
CrystalLLM-no-sg,formula_K2I_gen_8796_relaxed__1_relaxed.cif,0.99699306,-0.2447231882165798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2I_gen_8796_relaxed__1_relaxed.cif,-1.2058074,K2I_gen_8796_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_La2Nd2Co_gen_7253_relaxed__1_relaxed.cif,-0.00080322474,-2.541507011778468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Nd2Co_gen_7253_relaxed__1_relaxed.cif,1.4243493,La2Nd2Co_gen_7253_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_Ir5Pt_gen_9790_relaxed__1_relaxed.cif,-0.0010740757,-4.287835098520979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_Ir5Pt_gen_9790_relaxed__1_relaxed.cif,1.6313013,Ir5Pt_gen_9790_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_KTl4Pt_gen_3172_relaxed__1_relaxed.cif,-0.00023923814,-0.8526925846759623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl4Pt_gen_3172_relaxed__1_relaxed.cif,-0.055916667,KTl4Pt_gen_3172_relaxed__1,4.333333333333333,1.1055415967851332
CrystalLLM-no-sg,formula_La2ErTmS4_gen_8163_relaxed__1_relaxed.cif,-0.0002919957,-1.3559317863184314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ErTmS4_gen_8163_relaxed__1_relaxed.cif,-2.305589,La2ErTmS4_gen_8163_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La5(MgGe)6_gen_1002_relaxed__1_relaxed.cif,-0.00055141,-1.0972864476737467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5(MgGe)6_gen_1002_relaxed__1_relaxed.cif,-0.4916511,La5(MgGe)6_gen_1002_relaxed__1,5.076923076923077,3.8523027770919733
CrystalLLM-no-sg,formula_K4Cd5Pb3_gen_2148_relaxed__1_relaxed.cif,0.00076389685,-0.3858186576696876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Cd5Pb3_gen_2148_relaxed__1_relaxed.cif,-0.12901959,K4Cd5Pb3_gen_2148_relaxed__1,7.0,2.449489742783178
CrystalLLM-no-sg,formula_K(AsPb)2_gen_7310_relaxed__1_relaxed.cif,0.99766135,-9.115460904797648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(AsPb)2_gen_7310_relaxed__1_relaxed.cif,-0.2296099,K(AsPb)2_gen_7310_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_La3Tb6Ho2Er_gen_4110_relaxed__1_relaxed.cif,-0.0006915331,-2.347792764105157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tb6Ho2Er_gen_4110_relaxed__1_relaxed.cif,1.9475291,La3Tb6Ho2Er_gen_4110_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_K2Os3O13_gen_5813_relaxed__1_relaxed.cif,0.0027622208,-0.415358078538076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Os3O13_gen_5813_relaxed__1_relaxed.cif,-1.3737156,K2Os3O13_gen_5813_relaxed__1,2.0,1.3693063937629153
CrystalLLM-no-sg,formula_La5Au3_gen_6517_relaxed__1_relaxed.cif,0.00030595064,-0.4124580467397474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Au3_gen_6517_relaxed__1_relaxed.cif,-0.6970537,La5Au3_gen_6517_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_K4In4F11_gen_7694_relaxed__1_relaxed.cif,1.0007327,5.6618290687461e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4In4F11_gen_7694_relaxed__1_relaxed.cif,-2.824265,K4In4F11_gen_7694_relaxed__1,2.4,1.9595917942265422
CrystalLLM-no-sg,formula_K3As_gen_4755_relaxed__1_relaxed.cif,-0.0035659596,-1.1622761046546544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3As_gen_4755_relaxed__1_relaxed.cif,-0.20147102,K3As_gen_4755_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K3RbIn(ReO4)2_gen_3031_relaxed__1_relaxed.cif,0.9992006,-2.0002639663122617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3RbIn(ReO4)2_gen_3031_relaxed__1_relaxed.cif,-2.1392422,K3RbIn(ReO4)2_gen_3031_relaxed__1,2.142857142857143,1.8844151368961315
CrystalLLM-no-sg,formula_KMn6Fe2As5_gen_479_relaxed__1_relaxed.cif,-0.002360262,-2.768078956423426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMn6Fe2As5_gen_479_relaxed__1_relaxed.cif,0.27889687,KMn6Fe2As5_gen_479_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-no-sg,formula_KRb4Ca2F13_gen_5859_relaxed__1_relaxed.cif,0.9966595,-4.849162038163177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb4Ca2F13_gen_5859_relaxed__1_relaxed.cif,-2.1012957,KRb4Ca2F13_gen_5859_relaxed__1,1.75,1.7853571071357126
CrystalLLM-no-sg,formula_KLa3(DyS3)2_gen_4547_relaxed__1_relaxed.cif,0.99798715,-0.2502021160770004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLa3(DyS3)2_gen_4547_relaxed__1_relaxed.cif,-2.4015954,KLa3(DyS3)2_gen_4547_relaxed__1,4.181818181818182,1.192261549873091
CrystalLLM-no-sg,formula_La4Bi2Rh_gen_8802_relaxed__1_relaxed.cif,-0.0010184236,-2.287643989162216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Bi2Rh_gen_8802_relaxed__1_relaxed.cif,-0.8009676,La4Bi2Rh_gen_8802_relaxed__1,4.0,2.7774602993176543
CrystalLLM-no-sg,formula_K2Rb_gen_6271_relaxed__1_relaxed.cif,-0.0034123957,-3.8529122164989385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Rb_gen_6271_relaxed__1_relaxed.cif,-0.0042502284,K2Rb_gen_6271_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K2Rb2Tl_gen_9956_relaxed__1_relaxed.cif,-0.0023304373,-8.623462563548057e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Rb2Tl_gen_9956_relaxed__1_relaxed.cif,-0.041757613,K2Rb2Tl_gen_9956_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_La2SnPt2_gen_3357_relaxed__1_relaxed.cif,-0.00020605698,-0.9873318422201398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SnPt2_gen_3357_relaxed__1_relaxed.cif,-1.1365294,La2SnPt2_gen_3357_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_KBa2GeI8_gen_1415_relaxed__1_relaxed.cif,1.0006799,-2.378789294227326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBa2GeI8_gen_1415_relaxed__1_relaxed.cif,-1.3567152,KBa2GeI8_gen_1415_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_K2RbCdF_gen_4990_relaxed__1_relaxed.cif,-0.0012248531,-4.380044329850088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbCdF_gen_4990_relaxed__1_relaxed.cif,-1.2517694,K2RbCdF_gen_4990_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_K(Na2Hg)6_gen_4087_relaxed__1_relaxed.cif,-0.0019798465,-0.6017084012010028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(Na2Hg)6_gen_4087_relaxed__1_relaxed.cif,-0.23588201,K(Na2Hg)6_gen_4087_relaxed__1,5.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_La(SmPt)2_gen_7793_relaxed__1_relaxed.cif,-0.00070425123,-1.5117902183307483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(SmPt)2_gen_7793_relaxed__1_relaxed.cif,-0.92267025,La(SmPt)2_gen_7793_relaxed__1,4.0,1.7888543819998317
CrystalLLM-no-sg,formula_K2HoBiO4_gen_1905_relaxed__1_relaxed.cif,-0.0007643774,-6.376453654627162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2HoBiO4_gen_1905_relaxed__1_relaxed.cif,-1.9898425,K2HoBiO4_gen_1905_relaxed__1,5.0,2.5495097567963922
CrystalLLM-no-sg,formula_K2Co2SnS6_gen_322_relaxed__1_relaxed.cif,1.0011657,-1.664768301359731e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Co2SnS6_gen_322_relaxed__1_relaxed.cif,-0.9497144,K2Co2SnS6_gen_322_relaxed__1,3.090909090909091,1.975050998400039
CrystalLLM-no-sg,formula_La4Cd_gen_6906_relaxed__1_relaxed.cif,-0.0001276359,-1.541928872905814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Cd_gen_6906_relaxed__1_relaxed.cif,0.240578,La4Cd_gen_6906_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_KSbI3_gen_11960_relaxed__1_relaxed.cif,0.99629116,-0.8194729353054654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSbI3_gen_11960_relaxed__1_relaxed.cif,-0.1428428,KSbI3_gen_11960_relaxed__1,4.6,0.8
CrystalLLM-no-sg,formula_La2Pr(NdAu)2_gen_5657_relaxed__1_relaxed.cif,-4.414469e-06,-2.8111100852954656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pr(NdAu)2_gen_5657_relaxed__1_relaxed.cif,0.011370331,La2Pr(NdAu)2_gen_5657_relaxed__1,6.857142857142857,2.2946254863155726
CrystalLLM-no-sg,formula_KRb4NdO4_gen_5387_relaxed__1_relaxed.cif,0.00092455,-1.1934724789552464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb4NdO4_gen_5387_relaxed__1_relaxed.cif,-1.8376625,KRb4NdO4_gen_5387_relaxed__1,2.6666666666666665,1.5634719199411433
CrystalLLM-no-sg,formula_KNaCd2_gen_1219_relaxed__1_relaxed.cif,-0.0031351522,-1.128230600887621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNaCd2_gen_1219_relaxed__1_relaxed.cif,-0.045992598,KNaCd2_gen_1219_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_K4Au7_gen_9171_relaxed__1_relaxed.cif,-0.0018602684,-0.8903072378752729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Au7_gen_9171_relaxed__1_relaxed.cif,-0.273475,K4Au7_gen_9171_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_KNa4RuO5_gen_4028_relaxed__1_relaxed.cif,0.0051431693,-4.92050186545317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa4RuO5_gen_4028_relaxed__1_relaxed.cif,-1.2025634,KNa4RuO5_gen_4028_relaxed__1,2.2222222222222223,1.0304020550550783
CrystalLLM-no-sg,formula_K5Ag_gen_1745_relaxed__1_relaxed.cif,-0.0017561391,-0.513241116493328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Ag_gen_1745_relaxed__1_relaxed.cif,-0.005746916,K5Ag_gen_1745_relaxed__1,4.8,1.6
CrystalLLM-no-sg,formula_La2Si3GePt4_gen_8756_relaxed__1_relaxed.cif,-0.00010731071,-1.990041951492836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Si3GePt4_gen_8756_relaxed__1_relaxed.cif,-1.0242747,La2Si3GePt4_gen_8756_relaxed__1,7.0,1.7320508075688772
CrystalLLM-no-sg,formula_La2Sm5Dy3In2_gen_5208_relaxed__1_relaxed.cif,-0.00020579621,-1.531681354183483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sm5Dy3In2_gen_5208_relaxed__1_relaxed.cif,-0.3424291,La2Sm5Dy3In2_gen_5208_relaxed__1,9.8,2.521904042583698
CrystalLLM-no-sg,formula_KTlTe_gen_3539_relaxed__1_relaxed.cif,-0.0011131763,-1.3972816684952516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlTe_gen_3539_relaxed__1_relaxed.cif,-0.7438626,KTlTe_gen_3539_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_K3Ba5Rh_gen_9212_relaxed__1_relaxed.cif,-0.0033755973,-1.9137454547288928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ba5Rh_gen_9212_relaxed__1_relaxed.cif,0.35740235,K3Ba5Rh_gen_9212_relaxed__1,2.1666666666666665,0.8975274678557507
CrystalLLM-no-sg,formula_K(TlIn)2_gen_1613_relaxed__1_relaxed.cif,-0.0014671609,-0.2161682659979693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(TlIn)2_gen_1613_relaxed__1_relaxed.cif,-0.14667206,K(TlIn)2_gen_1613_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_La5Sn2_gen_5792_relaxed__1_relaxed.cif,0.00036314875,-0.2126834628631155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Sn2_gen_5792_relaxed__1_relaxed.cif,-0.4277109,La5Sn2_gen_5792_relaxed__1,2.857142857142857,1.355261854357877
CrystalLLM-no-sg,formula_KZnIn2_gen_1371_relaxed__1_relaxed.cif,-0.0036126934,-1.4035243231964876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KZnIn2_gen_1371_relaxed__1_relaxed.cif,0.1330677,KZnIn2_gen_1371_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K2GeSb_gen_2506_relaxed__1_relaxed.cif,0.996619,-0.2101114563997372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2GeSb_gen_2506_relaxed__1_relaxed.cif,-0.2801782,K2GeSb_gen_2506_relaxed__1,3.25,0.4330127018922193
CrystalLLM-no-sg,formula_La2Al4PPd_gen_901_relaxed__1_relaxed.cif,-0.00017982349,-3.534971470535663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Al4PPd_gen_901_relaxed__1_relaxed.cif,-0.81409216,La2Al4PPd_gen_901_relaxed__1,5.25,3.2691742076555053
CrystalLLM-no-sg,formula_K2Ba6PdPt_gen_8125_relaxed__1_relaxed.cif,-0.0008268468,-1.6991421946809675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Ba6PdPt_gen_8125_relaxed__1_relaxed.cif,-0.42817867,K2Ba6PdPt_gen_8125_relaxed__1,3.75,2.8613807855648994
CrystalLLM-no-sg,formula_KCd3Pd_gen_4274_relaxed__1_relaxed.cif,-9.991974e-05,-0.0297916479689832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCd3Pd_gen_4274_relaxed__1_relaxed.cif,-0.2284192,KCd3Pd_gen_4274_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_La3Cd7Pd2_gen_10014_relaxed__1_relaxed.cif,0.00045413896,-2.3047308030243205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Cd7Pd2_gen_10014_relaxed__1_relaxed.cif,-0.39311087,La3Cd7Pd2_gen_10014_relaxed__1,3.8181818181818183,0.385694607919935
CrystalLLM-no-sg,formula_K4TlBrCl6_gen_9262_relaxed__1_relaxed.cif,0.9993049,-2.5818342588566248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4TlBrCl6_gen_9262_relaxed__1_relaxed.cif,-1.6440498,K4TlBrCl6_gen_9262_relaxed__1,2.6666666666666665,1.8408935028645437
CrystalLLM-no-sg,formula_KLi2(CdBi)2_gen_3517_relaxed__1_relaxed.cif,-0.0012504011,-2.0904246161321884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLi2(CdBi)2_gen_3517_relaxed__1_relaxed.cif,-0.2535715,KLi2(CdBi)2_gen_3517_relaxed__1,2.5714285714285716,1.3997084244475304
CrystalLLM-no-sg,formula_La(Ga2Pd)5_gen_4331_relaxed__1_relaxed.cif,-0.0007162839,-3.8402926088494014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(Ga2Pd)5_gen_4331_relaxed__1_relaxed.cif,-0.52109057,La(Ga2Pd)5_gen_4331_relaxed__1,5.5,2.598076211353316
CrystalLLM-no-sg,formula_KRbTm2Br8_gen_9475_relaxed__1_relaxed.cif,0.997071,-2.1572914202460582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbTm2Br8_gen_9475_relaxed__1_relaxed.cif,-1.132086,KRbTm2Br8_gen_9475_relaxed__1,3.7777777777777777,1.9876159799998132
CrystalLLM-no-sg,formula_La(Mg2Ni)2_gen_3234_relaxed__1_relaxed.cif,-0.0006948933,-2.2519301173198625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(Mg2Ni)2_gen_3234_relaxed__1_relaxed.cif,-0.21198606,La(Mg2Ni)2_gen_3234_relaxed__1,4.857142857142857,2.5314350209527645
CrystalLLM-no-sg,formula_La3Tb3Pr2_gen_2822_relaxed__1_relaxed.cif,-0.0007125661,-0.9942944936267364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tb3Pr2_gen_2822_relaxed__1_relaxed.cif,0.02157025,La3Tb3Pr2_gen_2822_relaxed__1,11.0,1.0
CrystalLLM-no-sg,formula_KRb8Au2_gen_6592_relaxed__1_relaxed.cif,-0.0029800534,-1.092394220396012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb8Au2_gen_6592_relaxed__1_relaxed.cif,-0.22887239,KRb8Au2_gen_6592_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_La2Y3Sc_gen_3971_relaxed__1_relaxed.cif,-0.0010693073,-2.753829465520945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Y3Sc_gen_3971_relaxed__1_relaxed.cif,0.9245651,La2Y3Sc_gen_3971_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_K2SrCeTe4_gen_5900_relaxed__1_relaxed.cif,0.9969466,-3.182833833026393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2SrCeTe4_gen_5900_relaxed__1_relaxed.cif,-1.069991,K2SrCeTe4_gen_5900_relaxed__1,1.75,1.6393596310755
CrystalLLM-no-sg,formula_La2Ga7Pd9_gen_2287_relaxed__1_relaxed.cif,-0.00061184913,-1.2785800242753076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ga7Pd9_gen_2287_relaxed__1_relaxed.cif,-0.67252624,La2Ga7Pd9_gen_2287_relaxed__1,4.571428571428571,2.498979383505129
CrystalLLM-no-sg,formula_La4SmTm3Se8_gen_6163_relaxed__1_relaxed.cif,0.0010483675,-2.351416343184829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4SmTm3Se8_gen_6163_relaxed__1_relaxed.cif,-1.9830261,La4SmTm3Se8_gen_6163_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_La3Tb3NdSe8_gen_5407_relaxed__1_relaxed.cif,0.9982376,-0.0757981609327732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tb3NdSe8_gen_5407_relaxed__1_relaxed.cif,-2.2049155,La3Tb3NdSe8_gen_5407_relaxed__1,4.461538461538462,1.5499570522776833
CrystalLLM-no-sg,formula_La2PrCd2_gen_4616_relaxed__1_relaxed.cif,-0.00057192147,3.6122383781701134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PrCd2_gen_4616_relaxed__1_relaxed.cif,-0.2673704,La2PrCd2_gen_4616_relaxed__1,7.6,0.7999999999999999
CrystalLLM-no-sg,formula_K2Na(TlPd)2_gen_8630_relaxed__1_relaxed.cif,-0.0010288954,-1.5470171459989717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Na(TlPd)2_gen_8630_relaxed__1_relaxed.cif,-0.16150936,K2Na(TlPd)2_gen_8630_relaxed__1,4.857142857142857,2.099562636671296
CrystalLLM-no-sg,formula_La2SmAl_gen_10276_relaxed__1_relaxed.cif,-0.00034575164,-4.727137239803639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SmAl_gen_10276_relaxed__1_relaxed.cif,0.28539258,La2SmAl_gen_10276_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_K3NaO_gen_7372_relaxed__1_relaxed.cif,-0.0025816187,8.25840328215729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3NaO_gen_7372_relaxed__1_relaxed.cif,-9.089708e-06,K3NaO_gen_7372_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K5Li_gen_5141_relaxed__1_relaxed.cif,-0.0049764924,-0.2830437148303374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Li_gen_5141_relaxed__1_relaxed.cif,-0.005319476,K5Li_gen_5141_relaxed__1,5.2,0.9797958971132712
CrystalLLM-no-sg,formula_KAuBr4_gen_7755_relaxed__1_relaxed.cif,0.99949896,-0.9424349801973008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAuBr4_gen_7755_relaxed__1_relaxed.cif,-0.81450236,KAuBr4_gen_7755_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_La3Y_gen_6268_relaxed__1_relaxed.cif,-0.00047585368,2.0413618543480692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Y_gen_6268_relaxed__1_relaxed.cif,0.028041795,La3Y_gen_6268_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La2SmCd_gen_6886_relaxed__1_relaxed.cif,-0.0007575564,-2.3522055243377595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SmCd_gen_6886_relaxed__1_relaxed.cif,-0.014600813,La2SmCd_gen_6886_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_La2Ce2DyZn(NiN4)2_gen_8098_relaxed__1_relaxed.cif,-0.0016867593,-5.832969895715094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ce2DyZn(NiN4)2_gen_8098_relaxed__1_relaxed.cif,-1.1146988,La2Ce2DyZn(NiN4)2_gen_8098_relaxed__1,2.4,1.9252705437591535
CrystalLLM-no-sg,formula_K3La3ZrS8_gen_1654_relaxed__1_relaxed.cif,1.0049646,-7.50827374499586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3La3ZrS8_gen_1654_relaxed__1_relaxed.cif,-1.0096881,K3La3ZrS8_gen_1654_relaxed__1,3.3333333333333335,3.496029493900505
CrystalLLM-no-sg,formula_KBa(CeTe2)2_gen_11104_relaxed__1_relaxed.cif,0.0009073466,-0.1623772991421288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBa(CeTe2)2_gen_11104_relaxed__1_relaxed.cif,-1.4643471,KBa(CeTe2)2_gen_11104_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_IrRuRh2(PbO6)2_gen_3521_relaxed__1_relaxed.cif,-0.0011380538,-0.1230647889956855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_IrRuRh2(PbO6)2_gen_3521_relaxed__1_relaxed.cif,-1.008314,IrRuRh2(PbO6)2_gen_3521_relaxed__1,1.8823529411764706,1.0782531046954917
CrystalLLM-no-sg,formula_KAlO2_gen_175_relaxed__1_relaxed.cif,0.9991063,-2.857580744799732e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAlO2_gen_175_relaxed__1_relaxed.cif,-2.5531847,KAlO2_gen_175_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_La2NdCd_gen_1799_relaxed__1_relaxed.cif,-0.00043306127,-2.39030097866043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NdCd_gen_1799_relaxed__1_relaxed.cif,-0.0038438737,La2NdCd_gen_1799_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_La2HoEr_gen_5842_relaxed__1_relaxed.cif,-0.0008144304,-0.6699228777475914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2HoEr_gen_5842_relaxed__1_relaxed.cif,0.1395536,La2HoEr_gen_5842_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_K3Zr3TiSe8_gen_5047_relaxed__1_relaxed.cif,0.00072668865,-0.0317407869046431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Zr3TiSe8_gen_5047_relaxed__1_relaxed.cif,-1.6026396,K3Zr3TiSe8_gen_5047_relaxed__1,4.153846153846154,1.7473564140923918
CrystalLLM-no-sg,formula_La2Ni3Ge4Ir_gen_2326_relaxed__1_relaxed.cif,-0.00025059283,-0.0341588672903331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ni3Ge4Ir_gen_2326_relaxed__1_relaxed.cif,-0.7247995,La2Ni3Ge4Ir_gen_2326_relaxed__1,6.6,4.715930449020639
CrystalLLM-no-sg,formula_K2Tl7Bi3_gen_6366_relaxed__1_relaxed.cif,0.98548305,-0.7307626542099124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Tl7Bi3_gen_6366_relaxed__1_relaxed.cif,-0.18328288,K2Tl7Bi3_gen_6366_relaxed__1,6.222222222222222,4.2105100714436485
CrystalLLM-no-sg,formula_K2BaHgF6_gen_4100_relaxed__1_relaxed.cif,1.0020291,-3.824695207270071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaHgF6_gen_4100_relaxed__1_relaxed.cif,-2.900922,K2BaHgF6_gen_4100_relaxed__1,5.8,2.039607805437114
CrystalLLM-no-sg,formula_K3Ba_gen_7078_relaxed__1_relaxed.cif,-0.0048201084,-4.8682248704248986e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ba_gen_7078_relaxed__1_relaxed.cif,-0.13884898,K3Ba_gen_7078_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K2NaSn4F13_gen_3246_relaxed__1_relaxed.cif,0.9025533,-6.047026984132786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaSn4F13_gen_3246_relaxed__1_relaxed.cif,-2.410701,K2NaSn4F13_gen_3246_relaxed__1,2.8421052631578947,1.4239736061545982
CrystalLLM-no-sg,formula_KCdAg2Sn_gen_3960_relaxed__1_relaxed.cif,0.0006303862,-0.0208779259130252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCdAg2Sn_gen_3960_relaxed__1_relaxed.cif,-0.1484873,KCdAg2Sn_gen_3960_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_K5Cd4Se7_gen_5740_relaxed__1_relaxed.cif,0.9977679,-2.0869339405677367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Cd4Se7_gen_5740_relaxed__1_relaxed.cif,-0.98302937,K5Cd4Se7_gen_5740_relaxed__1,3.2,0.7483314773547883
CrystalLLM-no-sg,formula_K2Sr(CdSn)2_gen_5422_relaxed__1_relaxed.cif,0.001378987,-0.0046943162386088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Sr(CdSn)2_gen_5422_relaxed__1_relaxed.cif,-0.2905782,K2Sr(CdSn)2_gen_5422_relaxed__1,2.857142857142857,1.5518257844571735
CrystalLLM-no-sg,formula_K2CrCu2(GeBr4)3_gen_10720_relaxed__1_relaxed.cif,0.99719584,-2.6446594481980896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CrCu2(GeBr4)3_gen_10720_relaxed__1_relaxed.cif,-0.9183482,K2CrCu2(GeBr4)3_gen_10720_relaxed__1,2.823529411764706,1.6885529522832146
CrystalLLM-no-sg,formula_La2Al2InRu_gen_3693_relaxed__1_relaxed.cif,0.00013824552,-1.5419432204269987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Al2InRu_gen_3693_relaxed__1_relaxed.cif,-0.3614388,La2Al2InRu_gen_3693_relaxed__1,3.0,2.160246899469287
CrystalLLM-no-sg,formula_La3Mg2_gen_7516_relaxed__1_relaxed.cif,-0.0003931895,-2.369602340414393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Mg2_gen_7516_relaxed__1_relaxed.cif,-0.25713965,La3Mg2_gen_7516_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_La2(TbHg)3_gen_10564_relaxed__1_relaxed.cif,-0.0016486496,-0.8383917209430275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2(TbHg)3_gen_10564_relaxed__1_relaxed.cif,-0.32268313,La2(TbHg)3_gen_10564_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K3Na3(AgO4)2_gen_6385_relaxed__1_relaxed.cif,0.13004202,-4.713456154960233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Na3(AgO4)2_gen_6385_relaxed__1_relaxed.cif,-1.5236337,K3Na3(AgO4)2_gen_6385_relaxed__1,2.875,1.5360257159305635
CrystalLLM-no-sg,formula_K3Tl5Pt3_gen_9864_relaxed__1_relaxed.cif,-0.0014377311,-0.8968264872105425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Tl5Pt3_gen_9864_relaxed__1_relaxed.cif,-0.187135,K3Tl5Pt3_gen_9864_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_La2Pr2YTl_gen_8069_relaxed__1_relaxed.cif,-0.0005686134,-0.5948179937162373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pr2YTl_gen_8069_relaxed__1_relaxed.cif,-0.10737173,La2Pr2YTl_gen_8069_relaxed__1,10.666666666666666,1.247219128924647
CrystalLLM-no-sg,formula_K3Ho3VSe8_gen_4016_relaxed__1_relaxed.cif,-0.0007976629,-0.3569065210474774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ho3VSe8_gen_4016_relaxed__1_relaxed.cif,-1.5739633,K3Ho3VSe8_gen_4016_relaxed__1,2.933333333333333,0.8537498983243798
CrystalLLM-no-sg,formula_K8N2F_gen_4695_relaxed__1_relaxed.cif,0.105037674,-0.0321422693628405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K8N2F_gen_4695_relaxed__1_relaxed.cif,-2.1179762,K8N2F_gen_4695_relaxed__1,4.111111111111111,1.6629588385661962
CrystalLLM-no-sg,formula_K3Ti2HgS6_gen_7379_relaxed__1_relaxed.cif,0.9870814,-4.883057447671588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ti2HgS6_gen_7379_relaxed__1_relaxed.cif,-1.4396491,K3Ti2HgS6_gen_7379_relaxed__1,3.6363636363636362,0.48104569292083466
CrystalLLM-no-sg,formula_K2InAu_gen_7591_relaxed__1_relaxed.cif,-0.002623964,-1.4563466487964227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2InAu_gen_7591_relaxed__1_relaxed.cif,-0.17073137,K2InAu_gen_7591_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_K2F3_gen_1335_relaxed__1_relaxed.cif,0.9964702,-0.3203986818571233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2F3_gen_1335_relaxed__1_relaxed.cif,-2.5064497,K2F3_gen_1335_relaxed__1,3.8,2.3151673805580453
CrystalLLM-no-sg,formula_K2CuTeBr8_gen_3740_relaxed__1_relaxed.cif,0.99897087,-0.0071090460352516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CuTeBr8_gen_3740_relaxed__1_relaxed.cif,-1.0849743,K2CuTeBr8_gen_3740_relaxed__1,2.1666666666666665,1.6749792701868151
CrystalLLM-no-sg,formula_La(NdSe2)5_gen_3738_relaxed__1_relaxed.cif,0.99808526,-1.2004123257267614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(NdSe2)5_gen_3738_relaxed__1_relaxed.cif,-1.930715,La(NdSe2)5_gen_3738_relaxed__1,5.5,1.0606601717798212
CrystalLLM-no-sg,formula_K2Na5Pb_gen_8872_relaxed__1_relaxed.cif,-0.0020374395,-0.3199666039174884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Na5Pb_gen_8872_relaxed__1_relaxed.cif,-0.075910285,K2Na5Pb_gen_8872_relaxed__1,4.0,2.7838821814150108
CrystalLLM-no-sg,formula_K5(AgAu)3_gen_9069_relaxed__1_relaxed.cif,-0.00027459487,-4.307984228126204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5(AgAu)3_gen_9069_relaxed__1_relaxed.cif,-0.12358983,K5(AgAu)3_gen_9069_relaxed__1,3.5714285714285716,1.9897697538834456
CrystalLLM-no-sg,formula_KTe2Pb3F4_gen_6916_relaxed__1_relaxed.cif,0.99795485,-3.981074892942985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTe2Pb3F4_gen_6916_relaxed__1_relaxed.cif,-2.0316768,KTe2Pb3F4_gen_6916_relaxed__1,4.0,1.4719601443879744
CrystalLLM-no-sg,formula_La10MgIn3_gen_10869_relaxed__1_relaxed.cif,-0.0002694577,-0.7290825357980169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La10MgIn3_gen_10869_relaxed__1_relaxed.cif,-0.19847704,La10MgIn3_gen_10869_relaxed__1,5.578947368421052,4.133506087594077
CrystalLLM-no-sg,formula_KFeCuTe3_gen_7229_relaxed__1_relaxed.cif,0.0012246296,-0.0749013092891216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KFeCuTe3_gen_7229_relaxed__1_relaxed.cif,-0.4719332,KFeCuTe3_gen_7229_relaxed__1,3.4285714285714284,1.840585532389304
CrystalLLM-no-sg,formula_La3Sb_gen_10133_relaxed__1_relaxed.cif,-0.00034468994,5.812405172423084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Sb_gen_10133_relaxed__1_relaxed.cif,-0.64591515,La3Sb_gen_10133_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K5V2Se5_gen_10284_relaxed__1_relaxed.cif,-0.0038054697,-1.2507816896977464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5V2Se5_gen_10284_relaxed__1_relaxed.cif,-0.90810513,K5V2Se5_gen_10284_relaxed__1,3.3333333333333335,2.0548046676563256
CrystalLLM-no-sg,formula_K2In3Hg5_gen_8230_relaxed__1_relaxed.cif,-0.0026748106,-0.2877540343203463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2In3Hg5_gen_8230_relaxed__1_relaxed.cif,-0.14345787,K2In3Hg5_gen_8230_relaxed__1,5.909090909090909,1.311109554714178
CrystalLLM-no-sg,formula_KSnHF6_gen_5674_relaxed__1_relaxed.cif,0.99915826,-11.708281924744956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSnHF6_gen_5674_relaxed__1_relaxed.cif,-2.6378655,KSnHF6_gen_5674_relaxed__1,2.25,1.920286436967152
CrystalLLM-no-sg,formula_KSnCl3_gen_894_relaxed__1_relaxed.cif,1.000286,-1.5730406246075253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSnCl3_gen_894_relaxed__1_relaxed.cif,-1.7524321,KSnCl3_gen_894_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_K5Zn4F11_gen_11976_relaxed__1_relaxed.cif,0.9997573,-1.5530000739713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Zn4F11_gen_11976_relaxed__1_relaxed.cif,-2.6574264,K5Zn4F11_gen_11976_relaxed__1,2.4,1.392838827718412
CrystalLLM-no-sg,formula_La2Tb2Pr5Ho3_gen_9293_relaxed__1_relaxed.cif,-0.00110773,-3.427265567528829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Tb2Pr5Ho3_gen_9293_relaxed__1_relaxed.cif,0.76438034,La2Tb2Pr5Ho3_gen_9293_relaxed__1,4.0,2.5298221281347035
CrystalLLM-no-sg,formula_KSmCu4F12_gen_6080_relaxed__1_relaxed.cif,-0.000358209,-0.7535961938095351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSmCu4F12_gen_6080_relaxed__1_relaxed.cif,-2.4925869,KSmCu4F12_gen_6080_relaxed__1,2.375,1.3635890143294642
CrystalLLM-no-sg,formula_La2NiPd6_gen_3275_relaxed__1_relaxed.cif,-0.00046556816,-2.3282604112714567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NiPd6_gen_3275_relaxed__1_relaxed.cif,-0.472015,La2NiPd6_gen_3275_relaxed__1,6.333333333333333,2.6562295750848715
CrystalLLM-no-sg,formula_La4Zn_gen_8247_relaxed__1_relaxed.cif,-0.0008090995,-2.049898080145834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Zn_gen_8247_relaxed__1_relaxed.cif,0.23196718,La4Zn_gen_8247_relaxed__1,3.6,1.3564659966250538
CrystalLLM-no-sg,formula_KSiN2_gen_1266_relaxed__1_relaxed.cif,0.9994558,-3.9270432997248257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSiN2_gen_1266_relaxed__1_relaxed.cif,-0.554749,KSiN2_gen_1266_relaxed__1,2.75,1.0897247358851685
CrystalLLM-no-sg,formula_K3TeO2F_gen_6489_relaxed__1_relaxed.cif,0.0019008256,-7.585711011762378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3TeO2F_gen_6489_relaxed__1_relaxed.cif,-1.7138537,K3TeO2F_gen_6489_relaxed__1,3.7142857142857144,1.0301575072754257
CrystalLLM-no-sg,formula_K(Rb2Hg)2_gen_8249_relaxed__1_relaxed.cif,-0.00097268075,-0.6588039956831505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(Rb2Hg)2_gen_8249_relaxed__1_relaxed.cif,-0.30195937,K(Rb2Hg)2_gen_8249_relaxed__1,4.666666666666667,2.6874192494328497
CrystalLLM-no-sg,formula_La2PrDy2Y5Er2_gen_7913_relaxed__1_relaxed.cif,-0.00071274117,-0.0168144236068683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PrDy2Y5Er2_gen_7913_relaxed__1_relaxed.cif,0.02640672,La2PrDy2Y5Er2_gen_7913_relaxed__1,11.142857142857142,1.355261854357877
CrystalLLM-no-sg,formula_La11Bi4O_gen_3082_relaxed__1_relaxed.cif,0.001319021,-0.241107469830963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La11Bi4O_gen_3082_relaxed__1_relaxed.cif,-2.7241693,La11Bi4O_gen_3082_relaxed__1,3.4210526315789473,1.2697197980857704
CrystalLLM-no-sg,formula_KNaTl5Cl8_gen_8993_relaxed__1_relaxed.cif,0.99808633,-5.233567579667621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNaTl5Cl8_gen_8993_relaxed__1_relaxed.cif,-1.3244131,KNaTl5Cl8_gen_8993_relaxed__1,2.4615384615384617,1.08240363688233
CrystalLLM-no-sg,formula_KLiNbSe3_gen_4731_relaxed__1_relaxed.cif,0.99841535,-0.8556744403531911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLiNbSe3_gen_4731_relaxed__1_relaxed.cif,-1.2175034,KLiNbSe3_gen_4731_relaxed__1,2.8333333333333335,0.8975274678557508
CrystalLLM-no-sg,formula_La3Nd13_gen_10993_relaxed__1_relaxed.cif,-5.2832067e-05,-0.2139918522641938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Nd13_gen_10993_relaxed__1_relaxed.cif,0.016754806,La3Nd13_gen_10993_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K2Rb2PtBr2_gen_1847_relaxed__1_relaxed.cif,-0.00124982,-0.7144221019442692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Rb2PtBr2_gen_1847_relaxed__1_relaxed.cif,-0.92425907,K2Rb2PtBr2_gen_1847_relaxed__1,2.2857142857142856,1.749635530559413
CrystalLLM-no-sg,formula_KPbBr3_gen_10627_relaxed__1_relaxed.cif,0.9980626,-0.2327292248858424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPbBr3_gen_10627_relaxed__1_relaxed.cif,-1.5715116,KPbBr3_gen_10627_relaxed__1,3.0,1.6733200530681511
CrystalLLM-no-sg,formula_K2HgSbAu2_gen_5937_relaxed__1_relaxed.cif,-0.0005044453,-7.74263587199554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2HgSbAu2_gen_5937_relaxed__1_relaxed.cif,-0.414688,K2HgSbAu2_gen_5937_relaxed__1,4.666666666666667,2.1343747458109497
CrystalLLM-no-sg,formula_K3AlGa3H11_gen_4289_relaxed__1_relaxed.cif,0.99719155,-3.623608687650071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3AlGa3H11_gen_4289_relaxed__1_relaxed.cif,-0.081254214,K3AlGa3H11_gen_4289_relaxed__1,1.7142857142857142,1.1605769149479945
CrystalLLM-no-sg,formula_KLiPtO3_gen_10806_relaxed__1_relaxed.cif,0.9947603,-0.5829256724069949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLiPtO3_gen_10806_relaxed__1_relaxed.cif,-1.3301818,KLiPtO3_gen_10806_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_KTl5CdHgCl10_gen_5642_relaxed__1_relaxed.cif,1.0011725,-0.0871837435245006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl5CdHgCl10_gen_5642_relaxed__1_relaxed.cif,-1.3064765,KTl5CdHgCl10_gen_5642_relaxed__1,2.1333333333333333,1.2578641509408803
CrystalLLM-no-sg,formula_K2RbNdBr6_gen_1732_relaxed__1_relaxed.cif,0.99760056,-7.954858960099265e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbNdBr6_gen_1732_relaxed__1_relaxed.cif,-2.1742444,K2RbNdBr6_gen_1732_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_La3TbPd_gen_3088_relaxed__1_relaxed.cif,-0.00042434037,-6.195648353867032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3TbPd_gen_3088_relaxed__1_relaxed.cif,-0.5968898,La3TbPd_gen_3088_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_La2Al4Au3_gen_4646_relaxed__1_relaxed.cif,0.0008911118,-2.943474724175293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Al4Au3_gen_4646_relaxed__1_relaxed.cif,-0.6467303,La2Al4Au3_gen_4646_relaxed__1,4.375,1.1110243021644486
CrystalLLM-no-sg,formula_KScCuTe3_gen_4831_relaxed__1_relaxed.cif,0.99998593,-0.1186452996986014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KScCuTe3_gen_4831_relaxed__1_relaxed.cif,-0.9950838,KScCuTe3_gen_4831_relaxed__1,4.5,2.0615528128088303
CrystalLLM-no-sg,formula_IrRuW2_gen_11296_relaxed__1_relaxed.cif,-0.0007145554,-2.425744651819297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_IrRuW2_gen_11296_relaxed__1_relaxed.cif,-0.10092173,IrRuW2_gen_11296_relaxed__1,6.0,5.049752469181039
CrystalLLM-no-sg,formula_KRb2PbI6_gen_1299_relaxed__1_relaxed.cif,0.98399675,-1.8693292118196183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2PbI6_gen_1299_relaxed__1_relaxed.cif,-0.61809397,KRb2PbI6_gen_1299_relaxed__1,4.235294117647059,2.314390067400706
CrystalLLM-no-sg,formula_KRb2LaI6_gen_9935_relaxed__1_relaxed.cif,0.99872065,-0.1401390315665961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2LaI6_gen_9935_relaxed__1_relaxed.cif,-1.7919859,KRb2LaI6_gen_9935_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_K2Al2Ga3AsO10_gen_8114_relaxed__1_relaxed.cif,1.0004009,-0.1460855049069138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Al2Ga3AsO10_gen_8114_relaxed__1_relaxed.cif,-2.0055544,K2Al2Ga3AsO10_gen_8114_relaxed__1,2.588235294117647,1.0323487514578966
CrystalLLM-no-sg,formula_La4Cu3Ag_gen_752_relaxed__1_relaxed.cif,-0.0006506629,-0.0227814937798585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Cu3Ag_gen_752_relaxed__1_relaxed.cif,-0.22732899,La4Cu3Ag_gen_752_relaxed__1,5.125,1.7633419974582356
CrystalLLM-no-sg,formula_La5Tl(CdIr)2_gen_7572_relaxed__1_relaxed.cif,-0.00035273284,-2.33451301356424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Tl(CdIr)2_gen_7572_relaxed__1_relaxed.cif,-0.19321579,La5Tl(CdIr)2_gen_7572_relaxed__1,3.8,2.821347195933177
CrystalLLM-no-sg,formula_KPt(SeO4)2_gen_9547_relaxed__1_relaxed.cif,0.9994345,-0.5583421937429308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPt(SeO4)2_gen_9547_relaxed__1_relaxed.cif,-1.2626798,KPt(SeO4)2_gen_9547_relaxed__1,2.1666666666666665,1.724013405464767
CrystalLLM-no-sg,formula_La3Nd2Er3_gen_2978_relaxed__1_relaxed.cif,-0.00018238276,-0.6885352368480362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Nd2Er3_gen_2978_relaxed__1_relaxed.cif,0.13471523,La3Nd2Er3_gen_2978_relaxed__1,6.75,1.299038105676658
CrystalLLM-no-sg,formula_K2MnAgH6_gen_10678_relaxed__1_relaxed.cif,1.0016465,-5.897350398665594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2MnAgH6_gen_10678_relaxed__1_relaxed.cif,-0.21973397,K2MnAgH6_gen_10678_relaxed__1,2.8,2.749545416973504
CrystalLLM-no-sg,formula_KRb5LiHBr8_gen_8668_relaxed__1_relaxed.cif,0.9982486,-0.6036318845714287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb5LiHBr8_gen_8668_relaxed__1_relaxed.cif,-1.363718,KRb5LiHBr8_gen_8668_relaxed__1,1.8571428571428572,1.406979685970872
CrystalLLM-no-sg,formula_La2B2IrPtN2_gen_8611_relaxed__1_relaxed.cif,-0.0006000921,-5.391923915529224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2B2IrPtN2_gen_8611_relaxed__1_relaxed.cif,-0.8399004,La2B2IrPtN2_gen_8611_relaxed__1,3.5,2.0615528128088303
CrystalLLM-no-sg,formula_KICl4_gen_8790_relaxed__1_relaxed.cif,0.99984515,-2.309441199037717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KICl4_gen_8790_relaxed__1_relaxed.cif,-1.3312402,KICl4_gen_8790_relaxed__1,2.2,1.6
CrystalLLM-no-sg,formula_KRbCuI4_gen_6194_relaxed__1_relaxed.cif,0.99825823,-2.9399626096151777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbCuI4_gen_6194_relaxed__1_relaxed.cif,-1.0177681,KRbCuI4_gen_6194_relaxed__1,2.857142857142857,2.356060357495806
CrystalLLM-no-sg,formula_La2AlIn3_gen_9792_relaxed__1_relaxed.cif,0.00062715635,-0.0258972340975602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2AlIn3_gen_9792_relaxed__1_relaxed.cif,-0.49545082,La2AlIn3_gen_9792_relaxed__1,5.166666666666667,2.733536577809454
CrystalLLM-no-sg,formula_La2SiAu3_gen_11031_relaxed__1_relaxed.cif,0.0012457334,3.0426605458046045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SiAu3_gen_11031_relaxed__1_relaxed.cif,-0.8817146,La2SiAu3_gen_11031_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_KGaGe2Au3_gen_5905_relaxed__1_relaxed.cif,-0.00057676435,-2.069369679889292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KGaGe2Au3_gen_5905_relaxed__1_relaxed.cif,-0.028828636,KGaGe2Au3_gen_5905_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_La4Bi2SbTe_gen_8609_relaxed__1_relaxed.cif,-0.000511352,2.9409812230213023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Bi2SbTe_gen_8609_relaxed__1_relaxed.cif,-1.1483397,La4Bi2SbTe_gen_8609_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_K2NaIn3_gen_10156_relaxed__1_relaxed.cif,-0.0019426867,-0.0125883073133038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaIn3_gen_10156_relaxed__1_relaxed.cif,-0.15945576,K2NaIn3_gen_10156_relaxed__1,4.833333333333333,3.023059524536176
CrystalLLM-no-sg,formula_KMnHF6_gen_4240_relaxed__1_relaxed.cif,1.0011761,-1.1140609802775825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMnHF6_gen_4240_relaxed__1_relaxed.cif,-2.5578432,KMnHF6_gen_4240_relaxed__1,2.2222222222222223,2.042752923427804
CrystalLLM-no-sg,formula_KRb2SbI6_gen_9930_relaxed__1_relaxed.cif,0.9975554,-4.251414444794257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2SbI6_gen_9930_relaxed__1_relaxed.cif,-0.8593025,KRb2SbI6_gen_9930_relaxed__1,2.4,2.0591260281973995
CrystalLLM-no-sg,formula_K4Rb4Na_gen_8020_relaxed__1_relaxed.cif,-0.002747789,-2.3857880683146084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Rb4Na_gen_8020_relaxed__1_relaxed.cif,-0.0005581528,K4Rb4Na_gen_8020_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_K3Na7Ca_gen_11944_relaxed__1_relaxed.cif,-0.0024782233,-0.0873605643259181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Na7Ca_gen_11944_relaxed__1_relaxed.cif,0.02161619,K3Na7Ca_gen_11944_relaxed__1,4.3076923076923075,1.4876215081395168
CrystalLLM-no-sg,formula_K4Na6S5_gen_6041_relaxed__1_relaxed.cif,-0.00273332,-0.4418534017683602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Na6S5_gen_6041_relaxed__1_relaxed.cif,-1.0447674,K4Na6S5_gen_6041_relaxed__1,4.166666666666667,3.184162195757133
CrystalLLM-no-sg,formula_La2YGa3Ag4_gen_2773_relaxed__1_relaxed.cif,-0.0002944991,-1.4434769573795947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2YGa3Ag4_gen_2773_relaxed__1_relaxed.cif,-0.5232684,La2YGa3Ag4_gen_2773_relaxed__1,5.875,2.2043990110685496
CrystalLLM-no-sg,formula_La2ScCd_gen_423_relaxed__1_relaxed.cif,-0.0008211136,-1.6161171901831218e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ScCd_gen_423_relaxed__1_relaxed.cif,-0.11247191,La2ScCd_gen_423_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KTl4Pb_gen_948_relaxed__1_relaxed.cif,-0.00042801723,-0.772943506369874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl4Pb_gen_948_relaxed__1_relaxed.cif,-0.03365451,KTl4Pb_gen_948_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_K2Na9O7_gen_5526_relaxed__1_relaxed.cif,0.99979997,-0.491447966557242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Na9O7_gen_5526_relaxed__1_relaxed.cif,-1.3914472,K2Na9O7_gen_5526_relaxed__1,3.5,1.118033988749895
CrystalLLM-no-sg,formula_K2RbCeCl6_gen_5709_relaxed__1_relaxed.cif,1.0005788,-1.3258405462291745e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbCeCl6_gen_5709_relaxed__1_relaxed.cif,-2.4810343,K2RbCeCl6_gen_5709_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_K2TlPO4_gen_5090_relaxed__1_relaxed.cif,-0.0008364171,-10.660624631540871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2TlPO4_gen_5090_relaxed__1_relaxed.cif,-1.8155969,K2TlPO4_gen_5090_relaxed__1,3.5,2.7386127875258306
CrystalLLM-no-sg,formula_La3Fe2Rh2PbO12_gen_11712_relaxed__1_relaxed.cif,0.023797061,-0.0612739411040514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Fe2Rh2PbO12_gen_11712_relaxed__1_relaxed.cif,-2.1389434,La3Fe2Rh2PbO12_gen_11712_relaxed__1,2.35,1.4239030865898141
CrystalLLM-no-sg,formula_La2Pd3_gen_5734_relaxed__1_relaxed.cif,-0.00068511814,-2.4559534743030804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Pd3_gen_5734_relaxed__1_relaxed.cif,0.028851017,La2Pd3_gen_5734_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_La2EuY_gen_9917_relaxed__1_relaxed.cif,-0.0007533431,-3.557541046052326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2EuY_gen_9917_relaxed__1_relaxed.cif,0.011514947,La2EuY_gen_9917_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K3RbAu_gen_9_relaxed__1_relaxed.cif,-0.0006653555,-0.7053976615694718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3RbAu_gen_9_relaxed__1_relaxed.cif,-0.10497907,K3RbAu_gen_9_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_K2RbHfI8_gen_6084_relaxed__1_relaxed.cif,0.9998317,-0.8261511186934831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbHfI8_gen_6084_relaxed__1_relaxed.cif,-0.9164554,K2RbHfI8_gen_6084_relaxed__1,2.0,2.1908902300206643
CrystalLLM-no-sg,formula_K2Cd2InAu_gen_4025_relaxed__1_relaxed.cif,-0.00067846105,-0.6577355802505882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Cd2InAu_gen_4025_relaxed__1_relaxed.cif,-0.23057754,K2Cd2InAu_gen_4025_relaxed__1,4.833333333333333,1.4624940645653537
CrystalLLM-no-sg,formula_KRb2Pb2Br7_gen_4735_relaxed__1_relaxed.cif,0.99596107,-1.7992255807569104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2Pb2Br7_gen_4735_relaxed__1_relaxed.cif,-1.5068262,KRb2Pb2Br7_gen_4735_relaxed__1,3.7777777777777777,1.9876159799998132
CrystalLLM-no-sg,formula_KH2RuBr8_gen_2672_relaxed__1_relaxed.cif,0.99912584,-4.632375169463731e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KH2RuBr8_gen_2672_relaxed__1_relaxed.cif,-0.9360981,KH2RuBr8_gen_2672_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-no-sg,formula_KTl2InBi_gen_807_relaxed__1_relaxed.cif,0.0077434108,-0.6255458268118954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl2InBi_gen_807_relaxed__1_relaxed.cif,-0.06622495,KTl2InBi_gen_807_relaxed__1,5.714285714285714,1.979486637221574
CrystalLLM-no-sg,formula_K3Ho2SbSe6_gen_5877_relaxed__1_relaxed.cif,0.9996443,-0.100928419351379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Ho2SbSe6_gen_5877_relaxed__1_relaxed.cif,-1.1902866,K3Ho2SbSe6_gen_5877_relaxed__1,2.75,1.299038105676658
CrystalLLM-no-sg,formula_KTi2Sb2O7_gen_2805_relaxed__1_relaxed.cif,0.99560416,-3.523719150863218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTi2Sb2O7_gen_2805_relaxed__1_relaxed.cif,-1.9369576,KTi2Sb2O7_gen_2805_relaxed__1,2.8333333333333335,2.4776781245530843
CrystalLLM-no-sg,formula_K2Rb3Tl3I8_gen_3699_relaxed__1_relaxed.cif,0.0013833232,-9.386315595900236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Rb3Tl3I8_gen_3699_relaxed__1_relaxed.cif,-0.3501477,K2Rb3Tl3I8_gen_3699_relaxed__1,3.4285714285714284,6.366365701473484
CrystalLLM-no-sg,formula_KPbSI_gen_9685_relaxed__1_relaxed.cif,0.9981736,-5.2911750708567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPbSI_gen_9685_relaxed__1_relaxed.cif,-1.0960232,KPbSI_gen_9685_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La(FeC)2_gen_2802_relaxed__1_relaxed.cif,-0.0016022921,-10.117673276417063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(FeC)2_gen_2802_relaxed__1_relaxed.cif,1.0273318,La(FeC)2_gen_2802_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_La4(ZnPt)3_gen_87_relaxed__1_relaxed.cif,-0.0022602044,-18.847191402415763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4(ZnPt)3_gen_87_relaxed__1_relaxed.cif,-3.1793702,La4(ZnPt)3_gen_87_relaxed__1,1.875,1.5761900266148114
CrystalLLM-no-sg,formula_La3Tb2TmSe6_gen_2092_relaxed__1_relaxed.cif,0.99913573,-9.51565589757783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tb2TmSe6_gen_2092_relaxed__1_relaxed.cif,-2.2229714,La3Tb2TmSe6_gen_2092_relaxed__1,5.454545454545454,0.49792959773196915
CrystalLLM-no-sg,formula_KRhPb_gen_3475_relaxed__1_relaxed.cif,0.0014228821,-0.6592220925068619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRhPb_gen_3475_relaxed__1_relaxed.cif,-0.097779475,KRhPb_gen_3475_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_K2BaAsH_gen_1571_relaxed__1_relaxed.cif,0.9997891,-17.826969850088766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaAsH_gen_1571_relaxed__1_relaxed.cif,-0.51825106,K2BaAsH_gen_1571_relaxed__1,3.6,3.3823069050575527
CrystalLLM-no-sg,formula_La4Nd2Hg_gen_6801_relaxed__1_relaxed.cif,-0.0017308928,-1.745279507111537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Nd2Hg_gen_6801_relaxed__1_relaxed.cif,-0.1842005,La4Nd2Hg_gen_6801_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_La5Tl2Ag3_gen_1268_relaxed__1_relaxed.cif,0.0001797378,-0.5744980358766395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Tl2Ag3_gen_1268_relaxed__1_relaxed.cif,-0.30499122,La5Tl2Ag3_gen_1268_relaxed__1,6.111111111111111,1.852592444503674
CrystalLLM-no-sg,formula_K2SrLiI6_gen_8592_relaxed__1_relaxed.cif,0.9959123,-5.6085822342668846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2SrLiI6_gen_8592_relaxed__1_relaxed.cif,-1.8574967,K2SrLiI6_gen_8592_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_K2Sr2Eu3Ti2O11_gen_5425_relaxed__1_relaxed.cif,-0.002114024,-7.170724597006805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Sr2Eu3Ti2O11_gen_5425_relaxed__1_relaxed.cif,-2.6196434,K2Sr2Eu3Ti2O11_gen_5425_relaxed__1,2.3529411764705883,1.1345471483521123
CrystalLLM-no-sg,formula_KCuNiCl6_gen_6639_relaxed__1_relaxed.cif,1.0000925,-0.4325808261904471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCuNiCl6_gen_6639_relaxed__1_relaxed.cif,-1.2342051,KCuNiCl6_gen_6639_relaxed__1,2.2222222222222223,1.314684396244359
CrystalLLM-no-sg,formula_K2PtPb_gen_11811_relaxed__1_relaxed.cif,-0.0021352544,-1.9203256491854217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2PtPb_gen_11811_relaxed__1_relaxed.cif,0.2556577,K2PtPb_gen_11811_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K5Mg(CdBr6)2_gen_9523_relaxed__1_relaxed.cif,0.9961121,-3.0920237994365536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Mg(CdBr6)2_gen_9523_relaxed__1_relaxed.cif,-1.3877702,K5Mg(CdBr6)2_gen_9523_relaxed__1,3.3333333333333335,1.7384539747207066
CrystalLLM-no-sg,formula_La3In3Rh4_gen_4224_relaxed__1_relaxed.cif,-0.0011157915,-0.9143627838942748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3In3Rh4_gen_4224_relaxed__1_relaxed.cif,-0.6542439,La3In3Rh4_gen_4224_relaxed__1,5.1,2.2561028345356955
CrystalLLM-no-sg,formula_La3TbPrY_gen_9437_relaxed__1_relaxed.cif,-0.0009096712,-1.578926560534388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3TbPrY_gen_9437_relaxed__1_relaxed.cif,1.1929619,La3TbPrY_gen_9437_relaxed__1,2.4,1.8547236990991405
CrystalLLM-no-sg,formula_La4ErSb2O5_gen_5235_relaxed__1_relaxed.cif,0.0035283566,-7.513037727234259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4ErSb2O5_gen_5235_relaxed__1_relaxed.cif,-2.4533434,La4ErSb2O5_gen_5235_relaxed__1,5.6923076923076925,3.047940424024454
CrystalLLM-no-sg,formula_KLiTlPb_gen_5778_relaxed__1_relaxed.cif,-0.00059582666,-1.54964257770426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLiTlPb_gen_5778_relaxed__1_relaxed.cif,-0.087157086,KLiTlPb_gen_5778_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_La3GaN_gen_3841_relaxed__1_relaxed.cif,-0.0011002794,-4.104375286363231e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3GaN_gen_3841_relaxed__1_relaxed.cif,-0.8480582,La3GaN_gen_3841_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_La3Ce(HoAs3)2_gen_8998_relaxed__1_relaxed.cif,-0.00010808557,-0.9421816394085112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Ce(HoAs3)2_gen_8998_relaxed__1_relaxed.cif,-0.9947572,La3Ce(HoAs3)2_gen_8998_relaxed__1,2.727272727272727,2.1780270092201706
CrystalLLM-no-sg,formula_K2SnAu6_gen_4334_relaxed__1_relaxed.cif,-0.00020082295,-0.7098860258354761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2SnAu6_gen_4334_relaxed__1_relaxed.cif,-0.2414679,K2SnAu6_gen_4334_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_K4Na2F_gen_6350_relaxed__1_relaxed.cif,0.9991609,-4.552239349962042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Na2F_gen_6350_relaxed__1_relaxed.cif,-2.3850882,K4Na2F_gen_6350_relaxed__1,6.5,1.5811388300841898
CrystalLLM-no-sg,formula_KMgV2Ge3O13_gen_10434_relaxed__1_relaxed.cif,0.99916327,-1.712656211866458e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMgV2Ge3O13_gen_10434_relaxed__1_relaxed.cif,-2.6099129,KMgV2Ge3O13_gen_10434_relaxed__1,3.6153846153846154,2.6757734047578605
CrystalLLM-no-sg,formula_La3Ce(TmSb3)2_gen_7704_relaxed__1_relaxed.cif,0.00021985918,-5.8596497081084254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Ce(TmSb3)2_gen_7704_relaxed__1_relaxed.cif,-0.9066547,La3Ce(TmSb3)2_gen_7704_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_K2BaCd2_gen_7480_relaxed__1_relaxed.cif,-0.0015696362,-0.9944512229115384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaCd2_gen_7480_relaxed__1_relaxed.cif,-0.10858807,K2BaCd2_gen_7480_relaxed__1,6.8,3.6
CrystalLLM-no-sg,formula_La2PrDyS4_gen_7505_relaxed__1_relaxed.cif,0.0007619411,-2.316878974132605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PrDyS4_gen_7505_relaxed__1_relaxed.cif,-2.291362,La2PrDyS4_gen_7505_relaxed__1,3.5,0.7071067811865476
CrystalLLM-no-sg,formula_KRbNiAs_gen_8389_relaxed__1_relaxed.cif,0.00013681501,-0.629289150858267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRbNiAs_gen_8389_relaxed__1_relaxed.cif,-0.16968213,KRbNiAs_gen_8389_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_KPr2(SmTe2)3_gen_3611_relaxed__1_relaxed.cif,0.7836647,-3.05781101379942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPr2(SmTe2)3_gen_3611_relaxed__1_relaxed.cif,-0.12831141,KPr2(SmTe2)3_gen_3611_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-no-sg,formula_KCaH6Pt_gen_11884_relaxed__1_relaxed.cif,0.99783444,-0.829168432114213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCaH6Pt_gen_11884_relaxed__1_relaxed.cif,-0.3818257,KCaH6Pt_gen_11884_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_La2Al9Cr3Ru2_gen_1455_relaxed__1_relaxed.cif,-0.0009289682,-6.895276863136344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Al9Cr3Ru2_gen_1455_relaxed__1_relaxed.cif,0.60553896,La2Al9Cr3Ru2_gen_1455_relaxed__1,2.75,1.6393596310755
CrystalLLM-no-sg,formula_K5Au_gen_8944_relaxed__1_relaxed.cif,-0.0026722103,-0.9502709868041138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Au_gen_8944_relaxed__1_relaxed.cif,-0.19161996,K5Au_gen_8944_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_La6Ge2P3Cl_gen_7734_relaxed__1_relaxed.cif,0.001355879,-0.0058015168531616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6Ge2P3Cl_gen_7734_relaxed__1_relaxed.cif,-1.3892773,La6Ge2P3Cl_gen_7734_relaxed__1,4.833333333333333,1.5723301886761005
CrystalLLM-no-sg,formula_KLiNi2Sb3_gen_8892_relaxed__1_relaxed.cif,-0.0016454645,-2.0363461378350807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLiNi2Sb3_gen_8892_relaxed__1_relaxed.cif,-0.39821392,KLiNi2Sb3_gen_8892_relaxed__1,3.0,1.8516401995451028
CrystalLLM-no-sg,formula_K(NaHg)2_gen_7651_relaxed__1_relaxed.cif,-0.0034989193,-0.559203922222392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(NaHg)2_gen_7651_relaxed__1_relaxed.cif,-0.20499273,K(NaHg)2_gen_7651_relaxed__1,3.2,0.9797958971132712
CrystalLLM-no-sg,formula_La11Ag7Au2_gen_10981_relaxed__1_relaxed.cif,-0.00012233853,-1.8530690735386848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La11Ag7Au2_gen_10981_relaxed__1_relaxed.cif,0.32783943,La11Ag7Au2_gen_10981_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_K3Sr_gen_470_relaxed__1_relaxed.cif,-0.004833441,-5.447721204843965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Sr_gen_470_relaxed__1_relaxed.cif,-0.14365147,K3Sr_gen_470_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_K13Na7_gen_8643_relaxed__1_relaxed.cif,-0.00035388023,-0.0929288156090202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K13Na7_gen_8643_relaxed__1_relaxed.cif,0.035810053,K13Na7_gen_8643_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La4As2SeCl_gen_7934_relaxed__1_relaxed.cif,0.0016481057,-7.206268093539044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4As2SeCl_gen_7934_relaxed__1_relaxed.cif,-2.0266206,La4As2SeCl_gen_7934_relaxed__1,6.888888888888889,1.4487116456005886
CrystalLLM-no-sg,formula_La3Hg_gen_7166_relaxed__1_relaxed.cif,-0.0014075674,-0.5629245466062253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Hg_gen_7166_relaxed__1_relaxed.cif,-0.2263107,La3Hg_gen_7166_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La(ZnPd)2_gen_11338_relaxed__1_relaxed.cif,0.00031118095,-2.0161282676617605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(ZnPd)2_gen_11338_relaxed__1_relaxed.cif,-0.49659756,La(ZnPd)2_gen_11338_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_K2CuAgSe4_gen_4067_relaxed__1_relaxed.cif,0.99873555,-3.0198667874169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CuAgSe4_gen_4067_relaxed__1_relaxed.cif,-0.6061305,K2CuAgSe4_gen_4067_relaxed__1,3.75,2.222048604328897
CrystalLLM-no-sg,formula_La2Nd(DySe2)3_gen_6430_relaxed__1_relaxed.cif,0.9993123,-0.3670909012468277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Nd(DySe2)3_gen_6430_relaxed__1_relaxed.cif,-2.035138,La2Nd(DySe2)3_gen_6430_relaxed__1,2.727272727272727,1.3545149477955765
CrystalLLM-no-sg,formula_KBe2IrCl8_gen_3802_relaxed__1_relaxed.cif,1.000037,-0.7175123942629961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBe2IrCl8_gen_3802_relaxed__1_relaxed.cif,-1.5770388,KBe2IrCl8_gen_3802_relaxed__1,1.8333333333333333,1.2133516482134197
CrystalLLM-no-sg,formula_KInHgF6_gen_1858_relaxed__1_relaxed.cif,0.00095487013,-6.25982240784144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KInHgF6_gen_1858_relaxed__1_relaxed.cif,-1.3741125,KInHgF6_gen_1858_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_La2Tm2Tl2Hg3_gen_6223_relaxed__1_relaxed.cif,-0.0012502,-0.2455425154795287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Tm2Tl2Hg3_gen_6223_relaxed__1_relaxed.cif,-0.34569192,La2Tm2Tl2Hg3_gen_6223_relaxed__1,4.666666666666667,2.6246692913372702
CrystalLLM-no-sg,formula_La3S4N_gen_10381_relaxed__1_relaxed.cif,-0.0008001514,-1.927864907206827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3S4N_gen_10381_relaxed__1_relaxed.cif,-2.2507536,La3S4N_gen_10381_relaxed__1,4.0,1.7320508075688772
CrystalLLM-no-sg,formula_La3TbErTl_gen_11398_relaxed__1_relaxed.cif,-0.00030763447,-0.628614393702183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3TbErTl_gen_11398_relaxed__1_relaxed.cif,-0.20480105,La3TbErTl_gen_11398_relaxed__1,2.6,1.6248076809271923
CrystalLLM-no-sg,formula_KNa2(CdAu)2_gen_7732_relaxed__1_relaxed.cif,-0.001826413,-2.049288477782834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa2(CdAu)2_gen_7732_relaxed__1_relaxed.cif,-0.30718333,KNa2(CdAu)2_gen_7732_relaxed__1,4.285714285714286,1.8294640678379568
CrystalLLM-no-sg,formula_La(NbIr)2_gen_3402_relaxed__1_relaxed.cif,0.0011613443,-1.0015940287978071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(NbIr)2_gen_3402_relaxed__1_relaxed.cif,-0.51560014,La(NbIr)2_gen_3402_relaxed__1,6.0,3.03315017762062
CrystalLLM-no-sg,formula_KCoBr3_gen_980_relaxed__1_relaxed.cif,-0.00087708235,-0.7659444104529993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCoBr3_gen_980_relaxed__1_relaxed.cif,-0.8080598,KCoBr3_gen_980_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_La2Ni4(PH)3_gen_1111_relaxed__1_relaxed.cif,-0.0016949736,-1.878443827805416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ni4(PH)3_gen_1111_relaxed__1_relaxed.cif,-0.8146441,La2Ni4(PH)3_gen_1111_relaxed__1,3.9,1.8681541692269403
CrystalLLM-no-sg,formula_KRb2ReBr8_gen_7426_relaxed__1_relaxed.cif,0.9956105,-2.2531168765917844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb2ReBr8_gen_7426_relaxed__1_relaxed.cif,-0.80729795,KRb2ReBr8_gen_7426_relaxed__1,3.25,4.483767017438201
CrystalLLM-no-sg,formula_La2SiNi_gen_9381_relaxed__1_relaxed.cif,-0.00047521293,-0.1044597841983375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SiNi_gen_9381_relaxed__1_relaxed.cif,-0.67607033,La2SiNi_gen_9381_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_La2SiSb(AsS3)2_gen_2919_relaxed__1_relaxed.cif,0.9965466,-1.875910636601777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SiSb(AsS3)2_gen_2919_relaxed__1_relaxed.cif,-1.3653069,La2SiSb(AsS3)2_gen_2919_relaxed__1,3.230769230769231,2.1892691493473393
CrystalLLM-no-sg,formula_K3RbHgAu_gen_8597_relaxed__1_relaxed.cif,-0.0025389865,-0.0151138709828792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3RbHgAu_gen_8597_relaxed__1_relaxed.cif,-0.31221554,K3RbHgAu_gen_8597_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_K2Hg5BiAu2_gen_5707_relaxed__1_relaxed.cif,-0.00045120716,-1.0506617946466643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Hg5BiAu2_gen_5707_relaxed__1_relaxed.cif,-0.25763452,K2Hg5BiAu2_gen_5707_relaxed__1,4.444444444444445,3.6851386559504444
CrystalLLM-no-sg,formula_KTlCoF6_gen_2421_relaxed__1_relaxed.cif,1.0014246,-4.257697628557501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlCoF6_gen_2421_relaxed__1_relaxed.cif,-1.0970373,KTlCoF6_gen_2421_relaxed__1,3.6666666666666665,3.0368111930481
CrystalLLM-no-sg,formula_K2Rb5Li_gen_10340_relaxed__1_relaxed.cif,-0.0037517212,-2.334696606319804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Rb5Li_gen_10340_relaxed__1_relaxed.cif,-0.12773013,K2Rb5Li_gen_10340_relaxed__1,3.2,1.469693845669907
CrystalLLM-no-sg,formula_K7(NaCd)2_gen_6458_relaxed__1_relaxed.cif,-0.003507778,-0.3469407920473944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K7(NaCd)2_gen_6458_relaxed__1_relaxed.cif,0.006460622,K7(NaCd)2_gen_6458_relaxed__1,6.2,2.925747767665559
CrystalLLM-no-sg,formula_K4Er2CdTe8Au_gen_682_relaxed__1_relaxed.cif,0.0015181601,-0.1702682024006074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Er2CdTe8Au_gen_682_relaxed__1_relaxed.cif,-0.6311905,K4Er2CdTe8Au_gen_682_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_La2TbNdScIn3_gen_8035_relaxed__1_relaxed.cif,-0.00042338297,-1.8995141351469087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2TbNdScIn3_gen_8035_relaxed__1_relaxed.cif,-0.35223302,La2TbNdScIn3_gen_8035_relaxed__1,4.857142857142857,3.481730744843983
CrystalLLM-no-sg,formula_K2Bi3_gen_9508_relaxed__1_relaxed.cif,0.99747777,6.566361567913915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Bi3_gen_9508_relaxed__1_relaxed.cif,-0.31591916,K2Bi3_gen_9508_relaxed__1,5.6,6.343500610861482
CrystalLLM-no-sg,formula_La(ZnAu)2_gen_4337_relaxed__1_relaxed.cif,-0.0001649484,-2.0819695924887074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(ZnAu)2_gen_4337_relaxed__1_relaxed.cif,-0.49409366,La(ZnAu)2_gen_4337_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_KSmCl6_gen_6560_relaxed__1_relaxed.cif,1.001341,-2.208732014217058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSmCl6_gen_6560_relaxed__1_relaxed.cif,-2.4381647,KSmCl6_gen_6560_relaxed__1,4.285714285714286,1.4846149779161808
CrystalLLM-no-sg,formula_K4NiI5_gen_9886_relaxed__1_relaxed.cif,0.99825037,-1.6400485230615196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4NiI5_gen_9886_relaxed__1_relaxed.cif,-1.011336,K4NiI5_gen_9886_relaxed__1,2.3,1.5524174696260025
CrystalLLM-no-sg,formula_KRb5Cl6_gen_6016_relaxed__1_relaxed.cif,1.0005542,-1.6031422855437432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KRb5Cl6_gen_6016_relaxed__1_relaxed.cif,-1.8636246,KRb5Cl6_gen_6016_relaxed__1,4.2,0.9797958971132713
CrystalLLM-no-sg,formula_KSr(SbPd)2_gen_8027_relaxed__1_relaxed.cif,-0.00022472441,-1.0108786058906974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSr(SbPd)2_gen_8027_relaxed__1_relaxed.cif,-0.7589146,KSr(SbPd)2_gen_8027_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_La4C5F3_gen_8770_relaxed__1_relaxed.cif,0.0018964633,-7.647576656234179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4C5F3_gen_8770_relaxed__1_relaxed.cif,-0.74662495,La4C5F3_gen_8770_relaxed__1,4.285714285714286,2.4327694808466287
CrystalLLM-no-sg,formula_La4Co2HPd_gen_5073_relaxed__1_relaxed.cif,-0.001393728,-3.786647554270274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Co2HPd_gen_5073_relaxed__1_relaxed.cif,-0.35715815,La4Co2HPd_gen_5073_relaxed__1,3.25,1.299038105676658
CrystalLLM-no-sg,formula_K3ScCl6_gen_9876_relaxed__1_relaxed.cif,1.000398,-1.5167256452830116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3ScCl6_gen_9876_relaxed__1_relaxed.cif,-2.4223053,K3ScCl6_gen_9876_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_La4CuBi5O_gen_6570_relaxed__1_relaxed.cif,-0.00069431216,-4.492660899774607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4CuBi5O_gen_6570_relaxed__1_relaxed.cif,-1.7826725,La4CuBi5O_gen_6570_relaxed__1,3.625,1.6153559979150107
CrystalLLM-no-sg,formula_La2As3Pd4Pt_gen_5201_relaxed__1_relaxed.cif,-0.00021604821,-1.042768927691193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2As3Pd4Pt_gen_5201_relaxed__1_relaxed.cif,-0.9776578,La2As3Pd4Pt_gen_5201_relaxed__1,6.222222222222222,4.2105100714436485
CrystalLLM-no-sg,formula_KNa2Sm3O6_gen_3493_relaxed__1_relaxed.cif,0.99988437,-1.402467897491875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa2Sm3O6_gen_3493_relaxed__1_relaxed.cif,-2.9005332,KNa2Sm3O6_gen_3493_relaxed__1,2.727272727272727,1.3545149477955762
CrystalLLM-no-sg,formula_La2(TbIn)3_gen_2717_relaxed__1_relaxed.cif,0.00011611357,-2.3174169443431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2(TbIn)3_gen_2717_relaxed__1_relaxed.cif,-0.36198175,La2(TbIn)3_gen_2717_relaxed__1,6.0,2.0701966780270626
CrystalLLM-no-sg,formula_La2NdCu_gen_10763_relaxed__1_relaxed.cif,-0.00063138455,-8.268186372578451e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2NdCu_gen_10763_relaxed__1_relaxed.cif,-0.057185933,La2NdCu_gen_10763_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_KSr2LaCl8_gen_9172_relaxed__1_relaxed.cif,1.0012294,4.676830149616626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSr2LaCl8_gen_9172_relaxed__1_relaxed.cif,-2.7906406,KSr2LaCl8_gen_9172_relaxed__1,3.1666666666666665,1.6749792701868151
CrystalLLM-no-sg,formula_KPb3Au2_gen_3173_relaxed__1_relaxed.cif,-0.001660075,-0.5269135065786177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KPb3Au2_gen_3173_relaxed__1_relaxed.cif,-0.17246638,KPb3Au2_gen_3173_relaxed__1,8.0,3.4641016151377544
CrystalLLM-no-sg,formula_La(YPt)2_gen_8682_relaxed__1_relaxed.cif,-0.00090311095,-2.5495485266618343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(YPt)2_gen_8682_relaxed__1_relaxed.cif,-0.63749176,La(YPt)2_gen_8682_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_KZrNiS3_gen_1676_relaxed__1_relaxed.cif,0.002084896,-8.96576915940999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KZrNiS3_gen_1676_relaxed__1_relaxed.cif,-1.2740296,KZrNiS3_gen_1676_relaxed__1,3.5714285714285716,1.9166296949998196
CrystalLLM-no-sg,formula_K5ZnPb2_gen_7466_relaxed__1_relaxed.cif,-0.0021013469,-3.792479261369367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5ZnPb2_gen_7466_relaxed__1_relaxed.cif,-0.010534361,K5ZnPb2_gen_7466_relaxed__1,6.5,1.6583123951777
CrystalLLM-no-sg,formula_K2Cd2Ag_gen_5651_relaxed__1_relaxed.cif,-0.0015413463,-1.1435011464790052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Cd2Ag_gen_5651_relaxed__1_relaxed.cif,0.03411235,K2Cd2Ag_gen_5651_relaxed__1,5.2,3.4292856398964493
CrystalLLM-no-sg,formula_La6CdSn_gen_536_relaxed__1_relaxed.cif,0.00058315694,-6.71947826437379e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6CdSn_gen_536_relaxed__1_relaxed.cif,-0.48758635,La6CdSn_gen_536_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_K2TlHg_gen_3063_relaxed__1_relaxed.cif,-0.0017213412,-0.9904117504130978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2TlHg_gen_3063_relaxed__1_relaxed.cif,-0.20646359,K2TlHg_gen_3063_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KBaI3_gen_3745_relaxed__1_relaxed.cif,1.0005721,-1.688907467682106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBaI3_gen_3745_relaxed__1_relaxed.cif,-1.7753171,KBaI3_gen_3745_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_KMnPbCl5_gen_1803_relaxed__1_relaxed.cif,1.0000664,-0.0123106436963749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMnPbCl5_gen_1803_relaxed__1_relaxed.cif,-1.6323227,KMnPbCl5_gen_1803_relaxed__1,2.375,1.4086784586980805
CrystalLLM-no-sg,formula_La2Sm7Ho3_gen_9934_relaxed__1_relaxed.cif,-0.0005587861,-2.4720794301908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sm7Ho3_gen_9934_relaxed__1_relaxed.cif,0.1621122,La2Sm7Ho3_gen_9934_relaxed__1,6.444444444444445,1.4989708403591155
CrystalLLM-no-sg,formula_K9Ag6Pb5_gen_6201_relaxed__1_relaxed.cif,0.99861944,-1.1072999936552494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K9Ag6Pb5_gen_6201_relaxed__1_relaxed.cif,-0.052023336,K9Ag6Pb5_gen_6201_relaxed__1,5.333333333333333,3.72677996249965
CrystalLLM-no-sg,formula_KSn(CO3)2_gen_11543_relaxed__1_relaxed.cif,0.999372,-0.9572727642889858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSn(CO3)2_gen_11543_relaxed__1_relaxed.cif,-0.9452168,KSn(CO3)2_gen_11543_relaxed__1,1.4,0.9165151389911681
CrystalLLM-no-sg,formula_La2Cd_gen_9360_relaxed__1_relaxed.cif,-0.00096487626,-6.937558654558933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Cd_gen_9360_relaxed__1_relaxed.cif,-0.20553367,La2Cd_gen_9360_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_KHoSe3_gen_5054_relaxed__1_relaxed.cif,-0.0006933473,-3.2657219160269904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KHoSe3_gen_5054_relaxed__1_relaxed.cif,-1.1779532,KHoSe3_gen_5054_relaxed__1,6.8,3.1874754901018454
CrystalLLM-no-sg,formula_K2BaPbF8_gen_11408_relaxed__1_relaxed.cif,0.99993443,-4.199103729269944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2BaPbF8_gen_11408_relaxed__1_relaxed.cif,-2.9933097,K2BaPbF8_gen_11408_relaxed__1,3.6666666666666665,1.9293061504650377
CrystalLLM-no-sg,formula_K5RbHg2_gen_153_relaxed__1_relaxed.cif,-0.0014114082,-0.275005866913918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5RbHg2_gen_153_relaxed__1_relaxed.cif,-0.25029868,K5RbHg2_gen_153_relaxed__1,3.5,3.24037034920393
CrystalLLM-no-sg,formula_KNaHg3_gen_5063_relaxed__1_relaxed.cif,-0.0007583648,-1.2573032120475125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNaHg3_gen_5063_relaxed__1_relaxed.cif,-0.119335815,KNaHg3_gen_5063_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_KTlHg2_gen_4111_relaxed__1_relaxed.cif,-0.0010706,-0.8966813704819079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlHg2_gen_4111_relaxed__1_relaxed.cif,-0.14987081,KTlHg2_gen_4111_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_KNd(GaBr3)2_gen_6777_relaxed__1_relaxed.cif,0.9983226,-1.8154421191933243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNd(GaBr3)2_gen_6777_relaxed__1_relaxed.cif,-1.6310983,KNd(GaBr3)2_gen_6777_relaxed__1,3.3333333333333335,1.8257418583505538
CrystalLLM-no-sg,formula_KV2O5_gen_11486_relaxed__1_relaxed.cif,0.9991418,-2.8968679397118184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KV2O5_gen_11486_relaxed__1_relaxed.cif,-2.3019376,KV2O5_gen_11486_relaxed__1,2.75,1.6393596310755
CrystalLLM-no-sg,formula_KTl3Sn_gen_251_relaxed__1_relaxed.cif,9.62168e-05,-0.2945523060862845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl3Sn_gen_251_relaxed__1_relaxed.cif,-0.029344395,KTl3Sn_gen_251_relaxed__1,7.0,2.516611478423583
CrystalLLM-no-sg,formula_La4AsIrI2_gen_98_relaxed__1_relaxed.cif,0.0006076917,-0.5583895065691962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4AsIrI2_gen_98_relaxed__1_relaxed.cif,-1.2032806,La4AsIrI2_gen_98_relaxed__1,4.125,1.4523687548277813
CrystalLLM-no-sg,formula_K2Rb(BaSr)2_gen_6975_relaxed__1_relaxed.cif,-0.0046607777,-0.7218893137862141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Rb(BaSr)2_gen_6975_relaxed__1_relaxed.cif,-0.1671922,K2Rb(BaSr)2_gen_6975_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_K(IO3)2_gen_10922_relaxed__1_relaxed.cif,0.9992672,-0.4355518234518846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(IO3)2_gen_10922_relaxed__1_relaxed.cif,-1.0414118,K(IO3)2_gen_10922_relaxed__1,1.7777777777777777,1.617802197617893
CrystalLLM-no-sg,formula_La3PrNdIn_gen_128_relaxed__1_relaxed.cif,-0.00020950288,-5.5667297890154094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3PrNdIn_gen_128_relaxed__1_relaxed.cif,-0.34235954,La3PrNdIn_gen_128_relaxed__1,6.833333333333333,2.034425935955617
CrystalLLM-no-sg,formula_KTlSn3Te4_gen_7987_relaxed__1_relaxed.cif,0.00028653443,-2.47009518957329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlSn3Te4_gen_7987_relaxed__1_relaxed.cif,-0.5199922,KTlSn3Te4_gen_7987_relaxed__1,3.375,2.2878756522153907
CrystalLLM-no-sg,formula_La4SmDy2Tm_gen_1556_relaxed__1_relaxed.cif,-0.00082360953,-0.8742762612520099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4SmDy2Tm_gen_1556_relaxed__1_relaxed.cif,0.038094595,La4SmDy2Tm_gen_1556_relaxed__1,8.857142857142858,4.969293465978882
CrystalLLM-no-sg,formula_La5Tb2Pr2Y3_gen_1764_relaxed__1_relaxed.cif,-0.00028742105,-0.0090889112772521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Tb2Pr2Y3_gen_1764_relaxed__1_relaxed.cif,0.021410868,La5Tb2Pr2Y3_gen_1764_relaxed__1,11.4,1.2
CrystalLLM-no-sg,formula_K3Tl4FeBr12_gen_8647_relaxed__1_relaxed.cif,0.9967648,-0.1844877429380561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Tl4FeBr12_gen_8647_relaxed__1_relaxed.cif,-1.3019264,K3Tl4FeBr12_gen_8647_relaxed__1,2.1176470588235294,1.5294117647058822
CrystalLLM-no-sg,formula_K4RbAu_gen_149_relaxed__1_relaxed.cif,-0.002259504,-1.0099916567962332e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4RbAu_gen_149_relaxed__1_relaxed.cif,-0.19724281,K4RbAu_gen_149_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_La4CoAg_gen_6200_relaxed__1_relaxed.cif,-9.5862895e-05,-1.6868632221594058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4CoAg_gen_6200_relaxed__1_relaxed.cif,-0.19006722,La4CoAg_gen_6200_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KAgF3_gen_1815_relaxed__1_relaxed.cif,-0.00056400895,-1.659189277631731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAgF3_gen_1815_relaxed__1_relaxed.cif,-2.10329,KAgF3_gen_1815_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_La2RhAu_gen_248_relaxed__1_relaxed.cif,-0.00077493116,-2.0878775234669944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2RhAu_gen_248_relaxed__1_relaxed.cif,-0.77500594,La2RhAu_gen_248_relaxed__1,6.0,2.345207879911715
CrystalLLM-no-sg,formula_La5InPb3_gen_11645_relaxed__1_relaxed.cif,0.00041003153,-4.686084079175617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5InPb3_gen_11645_relaxed__1_relaxed.cif,-0.5923601,La5InPb3_gen_11645_relaxed__1,8.0,0.816496580927726
CrystalLLM-no-sg,formula_La2IrPb_gen_7530_relaxed__1_relaxed.cif,-0.0005578473,-1.1757737187647954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2IrPb_gen_7530_relaxed__1_relaxed.cif,-0.6298517,La2IrPb_gen_7530_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_La2InHg_gen_9431_relaxed__1_relaxed.cif,-0.0006752834,-1.025495761380086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2InHg_gen_9431_relaxed__1_relaxed.cif,-0.30226964,La2InHg_gen_9431_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_K3Li2BeO3F_gen_3474_relaxed__1_relaxed.cif,0.9972558,-0.7309122484988854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Li2BeO3F_gen_3474_relaxed__1_relaxed.cif,-2.2267206,K3Li2BeO3F_gen_3474_relaxed__1,2.1,1.3
CrystalLLM-no-sg,formula_KLi2In_gen_10790_relaxed__1_relaxed.cif,-0.0037498698,-1.8580724221719689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLi2In_gen_10790_relaxed__1_relaxed.cif,-0.12738591,KLi2In_gen_10790_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KVAg2F6_gen_6992_relaxed__1_relaxed.cif,1.0009955,-1.0728895476832714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KVAg2F6_gen_6992_relaxed__1_relaxed.cif,-2.4437315,KVAg2F6_gen_6992_relaxed__1,2.4,1.9595917942265422
CrystalLLM-no-sg,formula_La2PdAu_gen_250_relaxed__1_relaxed.cif,-0.00016226992,-1.1441536891204216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PdAu_gen_250_relaxed__1_relaxed.cif,-0.80235124,La2PdAu_gen_250_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_K2NaPrBr6_gen_7435_relaxed__1_relaxed.cif,0.99826264,-7.022870764282292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2NaPrBr6_gen_7435_relaxed__1_relaxed.cif,-2.0869992,K2NaPrBr6_gen_7435_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_K7CuO4_gen_10044_relaxed__1_relaxed.cif,-0.0010396056,-4.292216759015445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K7CuO4_gen_10044_relaxed__1_relaxed.cif,-0.26357868,K7CuO4_gen_10044_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_K3Nd3TmTe8_gen_1314_relaxed__1_relaxed.cif,0.024529189,-1.6349924071985913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Nd3TmTe8_gen_1314_relaxed__1_relaxed.cif,-4.2456846,K3Nd3TmTe8_gen_1314_relaxed__1,1.5,0.5
CrystalLLM-no-sg,formula_La2SnRu2_gen_338_relaxed__1_relaxed.cif,0.00023785233,-1.5299273735514218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2SnRu2_gen_338_relaxed__1_relaxed.cif,-0.4594211,La2SnRu2_gen_338_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_La4Tb5HoEr2_gen_11320_relaxed__1_relaxed.cif,-0.0013737865,-0.9067769025839044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Tb5HoEr2_gen_11320_relaxed__1_relaxed.cif,1.4545392,La4Tb5HoEr2_gen_11320_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_K2In2Ag3Te5_gen_3314_relaxed__1_relaxed.cif,-0.00046194717,-1.358327374925471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2In2Ag3Te5_gen_3314_relaxed__1_relaxed.cif,-0.46074194,K2In2Ag3Te5_gen_3314_relaxed__1,5.333333333333333,1.4337208778404378
CrystalLLM-no-sg,formula_La2Sm6Dy3Er_gen_8709_relaxed__1_relaxed.cif,-0.0005564466,-1.775412031578543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Sm6Dy3Er_gen_8709_relaxed__1_relaxed.cif,0.93330455,La2Sm6Dy3Er_gen_8709_relaxed__1,5.636363636363637,0.77138921583987
CrystalLLM-no-sg,formula_KBa2Sr_gen_7131_relaxed__1_relaxed.cif,-0.0030814558,1.511002115133362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBa2Sr_gen_7131_relaxed__1_relaxed.cif,-0.09624519,KBa2Sr_gen_7131_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KCd2SnIr_gen_5914_relaxed__1_relaxed.cif,0.001406271,-2.2974644233604145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCd2SnIr_gen_5914_relaxed__1_relaxed.cif,0.22651327,KCd2SnIr_gen_5914_relaxed__1,4.4,3.8781438859330635
CrystalLLM-no-sg,formula_K3Te4Pb3_gen_8642_relaxed__1_relaxed.cif,0.99805033,-0.0445095628182125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Te4Pb3_gen_8642_relaxed__1_relaxed.cif,-0.75459695,K3Te4Pb3_gen_8642_relaxed__1,3.0,1.4832396974191326
CrystalLLM-no-sg,formula_K2CoCl4_gen_9066_relaxed__1_relaxed.cif,1.0000638,-2.391125046969326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2CoCl4_gen_9066_relaxed__1_relaxed.cif,-1.7848161,K2CoCl4_gen_9066_relaxed__1,3.4285714285714284,3.063944369932459
CrystalLLM-no-sg,formula_KMnTl2F6_gen_3353_relaxed__1_relaxed.cif,0.0022608675,-6.774693559139289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMnTl2F6_gen_3353_relaxed__1_relaxed.cif,-2.1754153,KMnTl2F6_gen_3353_relaxed__1,3.8,2.9933259094191524
CrystalLLM-no-sg,formula_K2PrF7_gen_4379_relaxed__1_relaxed.cif,0.05135227,-2.898265297905648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2PrF7_gen_4379_relaxed__1_relaxed.cif,-3.1139262,K2PrF7_gen_4379_relaxed__1,3.0,2.4899799195977463
CrystalLLM-no-sg,formula_La3PrNiPb_gen_10008_relaxed__1_relaxed.cif,-0.0017238706,-0.911152631008771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3PrNiPb_gen_10008_relaxed__1_relaxed.cif,-0.30641454,La3PrNiPb_gen_10008_relaxed__1,3.1666666666666665,1.674979270186815
CrystalLLM-no-sg,formula_K11Na(InHg3)2_gen_9970_relaxed__1_relaxed.cif,-0.0023275837,-0.8181575008514658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K11Na(InHg3)2_gen_9970_relaxed__1_relaxed.cif,-0.14453168,K11Na(InHg3)2_gen_9970_relaxed__1,4.8,2.3151673805580453
CrystalLLM-no-sg,formula_K3La(YTe3)2_gen_6044_relaxed__1_relaxed.cif,0.99877596,-1.1063664525673429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3La(YTe3)2_gen_6044_relaxed__1_relaxed.cif,-1.5201328,K3La(YTe3)2_gen_6044_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_KTl4_gen_323_relaxed__1_relaxed.cif,-0.00034530833,-0.9837770853316642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl4_gen_323_relaxed__1_relaxed.cif,0.0885628,KTl4_gen_323_relaxed__1,4.444444444444445,1.257078722109418
CrystalLLM-no-sg,formula_La4Tl2O_gen_1387_relaxed__1_relaxed.cif,-0.0011833906,-5.108527196028984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Tl2O_gen_1387_relaxed__1_relaxed.cif,-0.7817019,La4Tl2O_gen_1387_relaxed__1,2.2857142857142856,1.749635530559413
CrystalLLM-no-sg,formula_La3Ce_gen_7708_relaxed__1_relaxed.cif,-0.0010057874,-8.771189540251674e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Ce_gen_7708_relaxed__1_relaxed.cif,0.05546558,La3Ce_gen_7708_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KTl2SnCl5_gen_2640_relaxed__1_relaxed.cif,1.0018387,-0.3939041192465126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTl2SnCl5_gen_2640_relaxed__1_relaxed.cif,-1.560122,KTl2SnCl5_gen_2640_relaxed__1,3.2222222222222223,1.8724777273725242
CrystalLLM-no-sg,formula_K7Cd_gen_4906_relaxed__1_relaxed.cif,-0.0033765063,-0.3870569611312118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K7Cd_gen_4906_relaxed__1_relaxed.cif,0.027225599,K7Cd_gen_4906_relaxed__1,7.0,1.5
CrystalLLM-no-sg,formula_La3Ho5(TlC)2_gen_6820_relaxed__1_relaxed.cif,-0.00065805763,-0.5436518697872406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Ho5(TlC)2_gen_6820_relaxed__1_relaxed.cif,-0.3257668,La3Ho5(TlC)2_gen_6820_relaxed__1,3.6,2.7276363393971716
CrystalLLM-no-sg,formula_La3PrN_gen_3624_relaxed__1_relaxed.cif,-0.0013056993,5.6940585345529234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3PrN_gen_3624_relaxed__1_relaxed.cif,-0.5859332,La3PrN_gen_3624_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_KFeGeO4_gen_11696_relaxed__1_relaxed.cif,0.99955285,-1.257595611374307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KFeGeO4_gen_11696_relaxed__1_relaxed.cif,-1.8695467,KFeGeO4_gen_11696_relaxed__1,2.7142857142857144,0.8806305718527108
CrystalLLM-no-sg,formula_La6Bi3IrS2_gen_6553_relaxed__1_relaxed.cif,1.15484e-05,-0.5265720707003936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La6Bi3IrS2_gen_6553_relaxed__1_relaxed.cif,-1.7253531,La6Bi3IrS2_gen_6553_relaxed__1,3.4,1.2806248474865698
CrystalLLM-no-sg,formula_K2MnPbBr6_gen_3593_relaxed__1_relaxed.cif,0.9974642,-0.3044029089171329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2MnPbBr6_gen_3593_relaxed__1_relaxed.cif,-1.356638,K2MnPbBr6_gen_3593_relaxed__1,3.2,1.9390719429665315
CrystalLLM-no-sg,formula_KLaBr4_gen_7033_relaxed__1_relaxed.cif,0.99895227,-0.2189134957451282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLaBr4_gen_7033_relaxed__1_relaxed.cif,-2.2346318,KLaBr4_gen_7033_relaxed__1,3.0,1.9148542155126762
CrystalLLM-no-sg,formula_KTlBr2_gen_8759_relaxed__1_relaxed.cif,0.9977267,-1.2555941737959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTlBr2_gen_8759_relaxed__1_relaxed.cif,-1.3643492,KTlBr2_gen_8759_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_La2PrYS6_gen_11912_relaxed__1_relaxed.cif,0.9998032,-0.7073759926207321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2PrYS6_gen_11912_relaxed__1_relaxed.cif,-2.3727174,La2PrYS6_gen_11912_relaxed__1,3.8,1.16619037896906
CrystalLLM-no-sg,formula_KLaMgF6_gen_9487_relaxed__1_relaxed.cif,1.0004274,-1.5637606004644098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KLaMgF6_gen_9487_relaxed__1_relaxed.cif,-3.8415792,KLaMgF6_gen_9487_relaxed__1,3.0,1.632993161855452
CrystalLLM-no-sg,formula_K2Tb3Al7_gen_214_relaxed__1_relaxed.cif,0.0010345913,-1.884705798144621e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Tb3Al7_gen_214_relaxed__1_relaxed.cif,-0.25059325,K2Tb3Al7_gen_214_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_La4RuPtCl2_gen_9942_relaxed__1_relaxed.cif,0.00086880475,-0.2763001908353942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4RuPtCl2_gen_9942_relaxed__1_relaxed.cif,-1.4531469,La4RuPtCl2_gen_9942_relaxed__1,4.75,0.82915619758885
CrystalLLM-no-sg,formula_K2ZnAu_gen_7924_relaxed__1_relaxed.cif,-0.0035337359,-1.3533303787677613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2ZnAu_gen_7924_relaxed__1_relaxed.cif,-0.018841997,K2ZnAu_gen_7924_relaxed__1,7.5,0.8660254037844386
CrystalLLM-no-sg,formula_La2ZnCu3Ge4_gen_11557_relaxed__1_relaxed.cif,-0.00021465868,-7.848841438258657e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ZnCu3Ge4_gen_11557_relaxed__1_relaxed.cif,-0.5451332,La2ZnCu3Ge4_gen_11557_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_La(SiPt)2_gen_944_relaxed__1_relaxed.cif,-0.00070292875,-8.905677482091924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(SiPt)2_gen_944_relaxed__1_relaxed.cif,-1.088022,La(SiPt)2_gen_944_relaxed__1,6.8,5.6
CrystalLLM-no-sg,formula_La2Dy2Ho2Er_gen_7789_relaxed__1_relaxed.cif,-0.0005056672,-1.109055406113041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Dy2Ho2Er_gen_7789_relaxed__1_relaxed.cif,0.11455667,La2Dy2Ho2Er_gen_7789_relaxed__1,6.5,0.8660254037844386
CrystalLLM-no-sg,formula_KTbIn4_gen_3729_relaxed__1_relaxed.cif,-0.0014275908,-1.0275473089386833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTbIn4_gen_3729_relaxed__1_relaxed.cif,-0.31388998,KTbIn4_gen_3729_relaxed__1,8.0,2.160246899469287
CrystalLLM-no-sg,formula_K2RbNa2(ICl4)3_gen_7055_relaxed__1_relaxed.cif,0.9991158,-3.917708283920661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2RbNa2(ICl4)3_gen_7055_relaxed__1_relaxed.cif,-1.2115531,K2RbNa2(ICl4)3_gen_7055_relaxed__1,2.3157894736842106,1.9208723779889114
CrystalLLM-no-sg,formula_KCd3(AgCl3)4_gen_1598_relaxed__1_relaxed.cif,-0.001284197,-1.713504759755255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCd3(AgCl3)4_gen_1598_relaxed__1_relaxed.cif,-1.0019205,KCd3(AgCl3)4_gen_1598_relaxed__1,3.0,1.9039432764659772
CrystalLLM-no-sg,formula_La13Al5Tl2_gen_8518_relaxed__1_relaxed.cif,0.00037316978,-8.206136630007713e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La13Al5Tl2_gen_8518_relaxed__1_relaxed.cif,-0.29230744,La13Al5Tl2_gen_8518_relaxed__1,6.0,2.9541957835039856
CrystalLLM-no-sg,formula_KMnPb2F8_gen_11319_relaxed__1_relaxed.cif,0.9994687,-19.110766099683484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KMnPb2F8_gen_11319_relaxed__1_relaxed.cif,-2.7666829,KMnPb2F8_gen_11319_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-no-sg,formula_K2ErBr7_gen_238_relaxed__1_relaxed.cif,0.997545,-2.317760264609932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2ErBr7_gen_238_relaxed__1_relaxed.cif,-1.8058991,K2ErBr7_gen_238_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_KNO3_gen_7486_relaxed__1_relaxed.cif,1.0001667,-1.6633212073433965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNO3_gen_7486_relaxed__1_relaxed.cif,-1.2298495,KNO3_gen_7486_relaxed__1,2.2,1.7204650534085253
CrystalLLM-no-sg,formula_K2Tl13Rh3Pb2_gen_10703_relaxed__1_relaxed.cif,-0.0020704195,-1.1318097378898635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Tl13Rh3Pb2_gen_10703_relaxed__1_relaxed.cif,0.027362749,K2Tl13Rh3Pb2_gen_10703_relaxed__1,6.615384615384615,2.923076923076923
CrystalLLM-no-sg,formula_K2Zn2Sb2Se_gen_9362_relaxed__1_relaxed.cif,0.99901855,-1.66537849628685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Zn2Sb2Se_gen_9362_relaxed__1_relaxed.cif,-0.5313537,K2Zn2Sb2Se_gen_9362_relaxed__1,3.7142857142857144,2.3123448651769496
CrystalLLM-no-sg,formula_La2CeSc_gen_5132_relaxed__1_relaxed.cif,-0.0011981018,-4.795348558259428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2CeSc_gen_5132_relaxed__1_relaxed.cif,0.13323876,La2CeSc_gen_5132_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KGeF6_gen_1053_relaxed__1_relaxed.cif,1.000732,-6.071087006534493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KGeF6_gen_1053_relaxed__1_relaxed.cif,-2.8702507,KGeF6_gen_1053_relaxed__1,2.1666666666666665,1.4624940645653537
CrystalLLM-no-sg,formula_K3BiF7_gen_3899_relaxed__1_relaxed.cif,1.00111,-0.3065324834545618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3BiF7_gen_3899_relaxed__1_relaxed.cif,-2.9354808,K3BiF7_gen_3899_relaxed__1,2.8,2.227105745132009
CrystalLLM-no-sg,formula_KCe2Tl3F12_gen_8214_relaxed__1_relaxed.cif,1.0012097,-1.048280090337436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCe2Tl3F12_gen_8214_relaxed__1_relaxed.cif,-3.3430443,KCe2Tl3F12_gen_8214_relaxed__1,2.7777777777777777,1.7812466157645999
CrystalLLM-no-sg,formula_K2As2Br2O9_gen_9797_relaxed__1_relaxed.cif,0.99921536,-1.1353474693148438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2As2Br2O9_gen_9797_relaxed__1_relaxed.cif,-1.0978489,K2As2Br2O9_gen_9797_relaxed__1,1.4666666666666666,0.7180219742846006
CrystalLLM-no-sg,formula_K3Sm2HfSe6_gen_2531_relaxed__1_relaxed.cif,0.99896467,-0.1229763867949357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Sm2HfSe6_gen_2531_relaxed__1_relaxed.cif,-1.6901944,K3Sm2HfSe6_gen_2531_relaxed__1,2.6,1.3564659966250538
CrystalLLM-no-sg,formula_La2ErTe3_gen_7174_relaxed__1_relaxed.cif,0.94268906,-0.1785538981713537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2ErTe3_gen_7174_relaxed__1_relaxed.cif,-1.6655989,La2ErTe3_gen_7174_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_KHgPb_gen_2634_relaxed__1_relaxed.cif,-0.0020987391,-0.2176985826474803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KHgPb_gen_2634_relaxed__1_relaxed.cif,-0.24222073,KHgPb_gen_2634_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_La14MgOs5_gen_4454_relaxed__1_relaxed.cif,-2.5041401e-05,-1.4319966421662884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La14MgOs5_gen_4454_relaxed__1_relaxed.cif,-0.1313164,La14MgOs5_gen_4454_relaxed__1,6.476190476190476,2.629847861235062
CrystalLLM-no-sg,formula_La4N3_gen_11276_relaxed__1_relaxed.cif,-0.0016073287,-0.9133940210591516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4N3_gen_11276_relaxed__1_relaxed.cif,-1.286579,La4N3_gen_11276_relaxed__1,4.285714285714286,1.577908716741037
CrystalLLM-no-sg,formula_K4Cd4Pt_gen_5355_relaxed__1_relaxed.cif,-0.0019599423,-1.3825032335756384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Cd4Pt_gen_5355_relaxed__1_relaxed.cif,-0.18347737,K4Cd4Pt_gen_5355_relaxed__1,5.111111111111111,2.5579698740491863
CrystalLLM-no-sg,formula_K3CuSe4_gen_11943_relaxed__1_relaxed.cif,0.99759436,-0.9832943998092432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3CuSe4_gen_11943_relaxed__1_relaxed.cif,-0.6602739,K3CuSe4_gen_11943_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_K2Li2BiO4_gen_9582_relaxed__1_relaxed.cif,0.0022085905,-8.199018135094928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Li2BiO4_gen_9582_relaxed__1_relaxed.cif,-1.1010462,K2Li2BiO4_gen_9582_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_K2H5S3_gen_6846_relaxed__1_relaxed.cif,0.3819864,-42.05732324144158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2H5S3_gen_6846_relaxed__1_relaxed.cif,-0.010759249,K2H5S3_gen_6846_relaxed__1,5.2,1.2489995996796797
CrystalLLM-no-sg,formula_La(In3Hg4)2_gen_4841_relaxed__1_relaxed.cif,-0.00035070628,-0.8587481354113425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La(In3Hg4)2_gen_4841_relaxed__1_relaxed.cif,-0.08885509,La(In3Hg4)2_gen_4841_relaxed__1,7.529411764705882,2.003457219520753
CrystalLLM-no-sg,formula_K2EuF6_gen_11269_relaxed__1_relaxed.cif,0.9971373,-1.1170329233211738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2EuF6_gen_11269_relaxed__1_relaxed.cif,-3.2194796,K2EuF6_gen_11269_relaxed__1,4.666666666666667,3.2998316455372216
CrystalLLM-no-sg,formula_La4PrHo_gen_10396_relaxed__1_relaxed.cif,-0.00066953525,-1.8270540108087363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4PrHo_gen_10396_relaxed__1_relaxed.cif,0.13598582,La4PrHo_gen_10396_relaxed__1,9.0,1.8257418583505538
CrystalLLM-no-sg,formula_K6LiTi2O7_gen_11814_relaxed__1_relaxed.cif,0.99964845,-0.5208059040596743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K6LiTi2O7_gen_11814_relaxed__1_relaxed.cif,-2.6203458,K6LiTi2O7_gen_11814_relaxed__1,2.3529411764705883,1.1345471483521123
CrystalLLM-no-sg,formula_La4Si2B3C_gen_9428_relaxed__1_relaxed.cif,0.00019873679,-1.1085885571313008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4Si2B3C_gen_9428_relaxed__1_relaxed.cif,-0.41877186,La4Si2B3C_gen_9428_relaxed__1,2.4,1.019803902718557
CrystalLLM-no-sg,formula_K2Hg2Pb_gen_6616_relaxed__1_relaxed.cif,-0.0015896782,-0.0442931567933401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Hg2Pb_gen_6616_relaxed__1_relaxed.cif,-0.2577783,K2Hg2Pb_gen_6616_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_La5In3HgIr_gen_7170_relaxed__1_relaxed.cif,-0.00011153519,-0.3906959928056943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5In3HgIr_gen_7170_relaxed__1_relaxed.cif,-0.5414987,La5In3HgIr_gen_7170_relaxed__1,4.5,2.6172504656604803
CrystalLLM-no-sg,formula_La2RhCl_gen_7026_relaxed__1_relaxed.cif,-0.00043638796,-1.186643099448427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2RhCl_gen_7026_relaxed__1_relaxed.cif,-1.4067626,La2RhCl_gen_7026_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_K4RbTlF6_gen_969_relaxed__1_relaxed.cif,0.9980489,-6.4374593261619895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4RbTlF6_gen_969_relaxed__1_relaxed.cif,-2.4934778,K4RbTlF6_gen_969_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_K4Rb4Ba_gen_1061_relaxed__1_relaxed.cif,0.9967319,-1.1627929911531685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Rb4Ba_gen_1061_relaxed__1_relaxed.cif,-1.3018322,K4Rb4Ba_gen_1061_relaxed__1,3.6,1.3564659966250534
CrystalLLM-no-sg,formula_K2In6PtRh_gen_3777_relaxed__1_relaxed.cif,-0.0011844784,-0.5217821304296596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2In6PtRh_gen_3777_relaxed__1_relaxed.cif,-0.2651153,K2In6PtRh_gen_3777_relaxed__1,4.444444444444445,1.257078722109418
CrystalLLM-no-sg,formula_La2Ag_gen_1192_relaxed__1_relaxed.cif,-0.00049412623,-1.5598679719921717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ag_gen_1192_relaxed__1_relaxed.cif,-0.2581698,La2Ag_gen_1192_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KBiPt_gen_11220_relaxed__1_relaxed.cif,0.9963628,-0.6143160566212407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBiPt_gen_11220_relaxed__1_relaxed.cif,-0.35239333,KBiPt_gen_11220_relaxed__1,2.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_La5Y3Tm_gen_10735_relaxed__1_relaxed.cif,-0.00092772394,-2.527656075657571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La5Y3Tm_gen_10735_relaxed__1_relaxed.cif,0.34830847,La5Y3Tm_gen_10735_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_K4Na14Hg_gen_11619_relaxed__1_relaxed.cif,-0.002798725,-0.520280607481032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K4Na14Hg_gen_11619_relaxed__1_relaxed.cif,-0.22773334,K4Na14Hg_gen_11619_relaxed__1,7.571428571428571,2.411706145162019
CrystalLLM-no-sg,formula_La3MgRu_gen_10789_relaxed__1_relaxed.cif,-8.2258135e-05,-1.5040472280405957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3MgRu_gen_10789_relaxed__1_relaxed.cif,-0.13912493,La3MgRu_gen_10789_relaxed__1,3.2,2.315167380558045
CrystalLLM-no-sg,formula_La2TbTl_gen_367_relaxed__1_relaxed.cif,-0.00082879514,-0.4984347183868926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2TbTl_gen_367_relaxed__1_relaxed.cif,-0.18597853,La2TbTl_gen_367_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_KAl2ZnGa_gen_1621_relaxed__1_relaxed.cif,-0.0019121729,-4.2442219091801645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAl2ZnGa_gen_1621_relaxed__1_relaxed.cif,0.11463553,KAl2ZnGa_gen_1621_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_K2Mg3ZrS6_gen_9877_relaxed__1_relaxed.cif,1.0016538,-5.168876945288292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2Mg3ZrS6_gen_9877_relaxed__1_relaxed.cif,-1.2883363,K2Mg3ZrS6_gen_9877_relaxed__1,2.4,2.8237091446063154
CrystalLLM-no-sg,formula_KTeAu_gen_9730_relaxed__1_relaxed.cif,-0.0014711358,-7.972969640211173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KTeAu_gen_9730_relaxed__1_relaxed.cif,-0.6862924,KTeAu_gen_9730_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_La3Tb7In2_gen_5528_relaxed__1_relaxed.cif,-0.00042136014,-1.6948657684280326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Tb7In2_gen_5528_relaxed__1_relaxed.cif,-0.22536862,La3Tb7In2_gen_5528_relaxed__1,6.7272727272727275,2.766386191764171
CrystalLLM-no-sg,formula_K(InCl3)2_gen_6296_relaxed__1_relaxed.cif,1.000201,-4.638474107713464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K(InCl3)2_gen_6296_relaxed__1_relaxed.cif,-1.6832416,K(InCl3)2_gen_6296_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_La2VN4_gen_1808_relaxed__1_relaxed.cif,0.9979595,-6.981352813158646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2VN4_gen_1808_relaxed__1_relaxed.cif,-0.8462157,La2VN4_gen_1808_relaxed__1,1.7142857142857142,0.8806305718527109
CrystalLLM-no-sg,formula_La3Sm2Ho5Er2_gen_9446_relaxed__1_relaxed.cif,-0.0007685423,-1.763681655796168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Sm2Ho5Er2_gen_9446_relaxed__1_relaxed.cif,0.15970129,La3Sm2Ho5Er2_gen_9446_relaxed__1,4.222222222222222,4.103596736137642
CrystalLLM-no-sg,formula_K3Gd3(WO6)2_gen_3922_relaxed__1_relaxed.cif,0.001154013,-9.633281279496469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K3Gd3(WO6)2_gen_3922_relaxed__1_relaxed.cif,-2.1148777,K3Gd3(WO6)2_gen_3922_relaxed__1,2.25,1.5124483462254175
CrystalLLM-no-sg,formula_K5Hg_gen_3910_relaxed__1_relaxed.cif,-0.0031095408,-0.3982617850370792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K5Hg_gen_3910_relaxed__1_relaxed.cif,-0.1397388,K5Hg_gen_3910_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_La2Ge2Os2C_gen_3091_relaxed__1_relaxed.cif,-0.00030176714,-5.325159775378089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La2Ge2Os2C_gen_3091_relaxed__1_relaxed.cif,-0.5251248,La2Ge2Os2C_gen_3091_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_La3Mg_gen_6758_relaxed__1_relaxed.cif,0.00021242723,-1.081609756669126e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3Mg_gen_6758_relaxed__1_relaxed.cif,-0.001296252,La3Mg_gen_6758_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_KBa3Cu_gen_5317_relaxed__1_relaxed.cif,-0.0022844449,6.810724578647564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KBa3Cu_gen_5317_relaxed__1_relaxed.cif,0.020781294,KBa3Cu_gen_5317_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_KAlIn2Bi_gen_531_relaxed__1_relaxed.cif,-0.003061641,-1.1383157355707647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KAlIn2Bi_gen_531_relaxed__1_relaxed.cif,-0.08021079,KAlIn2Bi_gen_531_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_KNa6_gen_9605_relaxed__1_relaxed.cif,-0.0029218271,-2.2121354511707128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KNa6_gen_9605_relaxed__1_relaxed.cif,0.13352185,KNa6_gen_9605_relaxed__1,5.538461538461538,5.329387100211929
CrystalLLM-no-sg,formula_La4SbBr5_gen_9156_relaxed__1_relaxed.cif,0.0009032823,-0.1893938899978663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La4SbBr5_gen_9156_relaxed__1_relaxed.cif,-1.569394,La4SbBr5_gen_9156_relaxed__1,5.2,1.1661903789690602
CrystalLLM-no-sg,formula_KSrBr3_gen_9285_relaxed__1_relaxed.cif,0.999681,-0.105977505456554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KSrBr3_gen_9285_relaxed__1_relaxed.cif,-2.2109413,KSrBr3_gen_9285_relaxed__1,3.2,1.6
CrystalLLM-no-sg,formula_KCd2CuF8_gen_11797_relaxed__1_relaxed.cif,0.00045717135,-2.264445419671166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_KCd2CuF8_gen_11797_relaxed__1_relaxed.cif,-2.2065783,KCd2CuF8_gen_11797_relaxed__1,3.0,2.0
CrystalLLM-no-sg,formula_K2LiSnCl5_gen_8396_relaxed__1_relaxed.cif,1.0011283,-3.014061772112429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2LiSnCl5_gen_8396_relaxed__1_relaxed.cif,-1.926569,K2LiSnCl5_gen_8396_relaxed__1,2.6666666666666665,1.3333333333333333
CrystalLLM-no-sg,formula_K2AgF4_gen_1169_relaxed__1_relaxed.cif,1.0002339,-4.8940856378952935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_K2AgF4_gen_1169_relaxed__1_relaxed.cif,-2.2811532,K2AgF4_gen_1169_relaxed__1,5.142857142857143,3.313546715640915
CrystalLLM-no-sg,formula_La3As2Rh_gen_9478_relaxed__1_relaxed.cif,-0.0007535815,-1.589344869326734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part1/formula_La3As2Rh_gen_9478_relaxed__1_relaxed.cif,-1.1847048,La3As2Rh_gen_9478_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Pr2EuEr_gen_11648_relaxed__1_relaxed.cif,-0.00031845272,6.964255120799973e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2EuEr_gen_11648_relaxed__1_relaxed.cif,0.011599675,Pr2EuEr_gen_11648_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd2MoN4_gen_11843_relaxed__1_relaxed.cif,0.00027322024,-6.079358468667468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2MoN4_gen_11843_relaxed__1_relaxed.cif,-1.2164212,Nd2MoN4_gen_11843_relaxed__1,2.0,1.6903085094570331
CrystalLLM-no-sg,formula_NaNiF4_gen_152_relaxed__1_relaxed.cif,0.9982132,-1.728174839899646e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaNiF4_gen_152_relaxed__1_relaxed.cif,-2.2148857,NaNiF4_gen_152_relaxed__1,2.2222222222222223,1.5830896498638898
CrystalLLM-no-sg,formula_P3Pd7_gen_5309_relaxed__1_relaxed.cif,0.0011666343,-3.153142155185684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_P3Pd7_gen_5309_relaxed__1_relaxed.cif,-0.22474739,P3Pd7_gen_5309_relaxed__1,2.6666666666666665,1.2472191289246473
CrystalLLM-no-sg,formula_PbIO4_gen_3263_relaxed__1_relaxed.cif,0.99460983,-5.56931669460312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PbIO4_gen_3263_relaxed__1_relaxed.cif,-1.1388818,PbIO4_gen_3263_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Pr2CdAg6_gen_7849_relaxed__1_relaxed.cif,-0.00050288066,-1.6970074372502455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CdAg6_gen_7849_relaxed__1_relaxed.cif,-0.19397311,Pr2CdAg6_gen_7849_relaxed__1,5.777777777777778,1.0304020550550783
CrystalLLM-no-sg,formula_NdSi3Ni7H_gen_914_relaxed__1_relaxed.cif,-0.00033367053,-4.742996730030621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSi3Ni7H_gen_914_relaxed__1_relaxed.cif,-0.10588367,NdSi3Ni7H_gen_914_relaxed__1,5.7,3.132091952673165
CrystalLLM-no-sg,formula_Pr2CuPt3_gen_5412_relaxed__1_relaxed.cif,-0.00093492866,-0.0304535555850615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CuPt3_gen_5412_relaxed__1_relaxed.cif,-0.8548101,Pr2CuPt3_gen_5412_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_Pr2NiBr_gen_4386_relaxed__1_relaxed.cif,-0.00011603907,4.150238425115203e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2NiBr_gen_4386_relaxed__1_relaxed.cif,-0.97105455,Pr2NiBr_gen_4386_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_NaTlBiPb_gen_173_relaxed__1_relaxed.cif,-0.0008755401,-1.915581569604225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTlBiPb_gen_173_relaxed__1_relaxed.cif,-0.077068396,NaTlBiPb_gen_173_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaLiCuSn_gen_4406_relaxed__1_relaxed.cif,-0.00033896416,-2.912856971024965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLiCuSn_gen_4406_relaxed__1_relaxed.cif,-0.27730346,NaLiCuSn_gen_4406_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_NbAl2Pd3_gen_7436_relaxed__1_relaxed.cif,0.00071402267,-2.803501668954256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbAl2Pd3_gen_7436_relaxed__1_relaxed.cif,-0.39872694,NbAl2Pd3_gen_7436_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_NaInRhO4_gen_5721_relaxed__1_relaxed.cif,0.99782467,-1.833102768670132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaInRhO4_gen_5721_relaxed__1_relaxed.cif,-1.4506745,NaInRhO4_gen_5721_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_NaSe3_gen_3388_relaxed__1_relaxed.cif,0.9972614,-1.3899099136622657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSe3_gen_3388_relaxed__1_relaxed.cif,-0.6466326,NaSe3_gen_3388_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_NdMg(SnPt2)2_gen_5452_relaxed__1_relaxed.cif,7.453933e-05,-0.0595642331302896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdMg(SnPt2)2_gen_5452_relaxed__1_relaxed.cif,-0.7984822,NdMg(SnPt2)2_gen_5452_relaxed__1,6.5,1.6583123951777
CrystalLLM-no-sg,formula_Nd5(DyTm)2_gen_11297_relaxed__1_relaxed.cif,-6.66976e-05,-0.0140768034444688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5(DyTm)2_gen_11297_relaxed__1_relaxed.cif,0.12274754,Nd5(DyTm)2_gen_11297_relaxed__1,6.8,0.7483314773547882
CrystalLLM-no-sg,formula_NdHoTm2C3_gen_10448_relaxed__1_relaxed.cif,0.0014507137,-5.521561632718945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHoTm2C3_gen_10448_relaxed__1_relaxed.cif,0.7215928,NdHoTm2C3_gen_10448_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_Nd2DyHoEr2_gen_7057_relaxed__1_relaxed.cif,-0.00029002875,-0.3900798549582047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2DyHoEr2_gen_7057_relaxed__1_relaxed.cif,0.01962924,Nd2DyHoEr2_gen_7057_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd(SnRh)2_gen_9569_relaxed__1_relaxed.cif,-0.0005335547,-1.5241289176396684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(SnRh)2_gen_9569_relaxed__1_relaxed.cif,-0.42743728,Nd(SnRh)2_gen_9569_relaxed__1,5.333333333333333,4.642796092394707
CrystalLLM-no-sg,formula_NdSmDyEr4Mg_gen_11004_relaxed__1_relaxed.cif,-0.00056112185,-2.6905004658129963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSmDyEr4Mg_gen_11004_relaxed__1_relaxed.cif,0.37444142,NdSmDyEr4Mg_gen_11004_relaxed__1,5.777777777777778,1.0304020550550783
CrystalLLM-no-sg,formula_Nd2InSe_gen_1696_relaxed__1_relaxed.cif,0.00017441064,-1.438906539430908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2InSe_gen_1696_relaxed__1_relaxed.cif,-1.2272346,Nd2InSe_gen_1696_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaLi2LaAs2_gen_11957_relaxed__1_relaxed.cif,0.00074832886,-1.440641661875606e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2LaAs2_gen_11957_relaxed__1_relaxed.cif,-0.9456787,NaLi2LaAs2_gen_11957_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_Nd12Tl2Cd3Sn_gen_3779_relaxed__1_relaxed.cif,0.0005183257,-0.832860131660022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd12Tl2Cd3Sn_gen_3779_relaxed__1_relaxed.cif,-0.29303914,Nd12Tl2Cd3Sn_gen_3779_relaxed__1,5.285714285714286,2.312344865176949
CrystalLLM-no-sg,formula_NdSi3Pd_gen_6607_relaxed__1_relaxed.cif,0.00034535304,-0.0610213556869031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSi3Pd_gen_6607_relaxed__1_relaxed.cif,-0.70739543,NdSi3Pd_gen_6607_relaxed__1,7.0,5.019960159204453
CrystalLLM-no-sg,formula_Ni3Cl7_gen_3570_relaxed__1_relaxed.cif,0.001162935,-0.2024180376344048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni3Cl7_gen_3570_relaxed__1_relaxed.cif,-1.0187577,Ni3Cl7_gen_3570_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_NaCdBiO3_gen_606_relaxed__1_relaxed.cif,0.9998485,-1.3687410927235195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCdBiO3_gen_606_relaxed__1_relaxed.cif,-1.520951,NaCdBiO3_gen_606_relaxed__1,2.8333333333333335,0.3726779962499649
CrystalLLM-no-sg,formula_Pb_gen_8320_relaxed__1_relaxed.cif,-0.0012645088,-1.5138400461682688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pb_gen_8320_relaxed__1_relaxed.cif,0.08155891,Pb_gen_8320_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NdFe2Si3_gen_6519_relaxed__1_relaxed.cif,-0.00021278113,-3.894006419970167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdFe2Si3_gen_6519_relaxed__1_relaxed.cif,-0.03734064,NdFe2Si3_gen_6519_relaxed__1,3.3333333333333335,2.357022603955158
CrystalLLM-no-sg,formula_NiRh2_gen_588_relaxed__1_relaxed.cif,-0.00090822205,-1.3376532175875908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiRh2_gen_588_relaxed__1_relaxed.cif,0.0308761,NiRh2_gen_588_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-no-sg,formula_NaCa2MnBr8_gen_3199_relaxed__1_relaxed.cif,0.99824023,-2.328056873385404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCa2MnBr8_gen_3199_relaxed__1_relaxed.cif,-1.8104074,NaCa2MnBr8_gen_3199_relaxed__1,2.6666666666666665,1.7480147469502527
CrystalLLM-no-sg,formula_NaSnSb_gen_6625_relaxed__1_relaxed.cif,0.0002517365,-0.3216066785233956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSnSb_gen_6625_relaxed__1_relaxed.cif,-0.2463458,NaSnSb_gen_6625_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaSbTe2_gen_1405_relaxed__1_relaxed.cif,-0.00394699,-3.3815230726742582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSbTe2_gen_1405_relaxed__1_relaxed.cif,-0.69283295,NaSbTe2_gen_1405_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nb3AlH3_gen_10698_relaxed__1_relaxed.cif,0.00022787601,-20.889997128899164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb3AlH3_gen_10698_relaxed__1_relaxed.cif,-0.32711312,Nb3AlH3_gen_10698_relaxed__1,2.142857142857143,0.3499271061118826
CrystalLLM-no-sg,formula_NaPrTe3Pb_gen_2521_relaxed__1_relaxed.cif,0.99758005,-1.2264568576181611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPrTe3Pb_gen_2521_relaxed__1_relaxed.cif,-1.1007668,NaPrTe3Pb_gen_2521_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Pr3(TlCd)4_gen_4323_relaxed__1_relaxed.cif,-0.0023433678,-0.6060246917447223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr3(TlCd)4_gen_4323_relaxed__1_relaxed.cif,0.028244019,Pr3(TlCd)4_gen_4323_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaCd7Ga12_gen_4070_relaxed__1_relaxed.cif,-0.002677165,-0.9984669091795336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd7Ga12_gen_4070_relaxed__1_relaxed.cif,-0.016166255,NaCd7Ga12_gen_4070_relaxed__1,4.583333333333333,1.9773017529507786
CrystalLLM-no-sg,formula_Nd4TeIrSe2_gen_5313_relaxed__1_relaxed.cif,0.0002959557,-1.8395241673819287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4TeIrSe2_gen_5313_relaxed__1_relaxed.cif,-1.2270284,Nd4TeIrSe2_gen_5313_relaxed__1,4.8,1.6
CrystalLLM-no-sg,formula_Nd5Ho5Er2_gen_8089_relaxed__1_relaxed.cif,-0.00031059235,-1.4519701282840185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Ho5Er2_gen_8089_relaxed__1_relaxed.cif,0.5867294,Nd5Ho5Er2_gen_8089_relaxed__1,5.75,3.2307119958300214
CrystalLLM-no-sg,formula_NdHoEr2_gen_7744_relaxed__1_relaxed.cif,-0.000788264,-2.3305921390029933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHoEr2_gen_7744_relaxed__1_relaxed.cif,1.135406,NdHoEr2_gen_7744_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaLi(SnI3)2_gen_6981_relaxed__1_relaxed.cif,-6.905198e-05,-6.247272378033301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi(SnI3)2_gen_6981_relaxed__1_relaxed.cif,-0.30006316,NaLi(SnI3)2_gen_6981_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_NaSnSe2_gen_9377_relaxed__1_relaxed.cif,0.9971622,-2.449357712114617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSnSe2_gen_9377_relaxed__1_relaxed.cif,-0.85210705,NaSnSe2_gen_9377_relaxed__1,3.75,0.4330127018922193
CrystalLLM-no-sg,formula_NdInIr4_gen_4702_relaxed__1_relaxed.cif,0.0013926439,-1.6267766629418294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdInIr4_gen_4702_relaxed__1_relaxed.cif,-0.38580596,NdInIr4_gen_4702_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_NdHo(ScSb2)2_gen_9983_relaxed__1_relaxed.cif,-0.0015393458,-6.032603486316188e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHo(ScSb2)2_gen_9983_relaxed__1_relaxed.cif,-0.90822196,NdHo(ScSb2)2_gen_9983_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_NiMoOsPt_gen_3829_relaxed__1_relaxed.cif,-0.00016785786,-1.663708296650632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiMoOsPt_gen_3829_relaxed__1_relaxed.cif,-0.012856543,NiMoOsPt_gen_3829_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Nd3(ScIn)2_gen_4930_relaxed__1_relaxed.cif,-0.0001915805,-1.1302942154260407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3(ScIn)2_gen_4930_relaxed__1_relaxed.cif,-0.27181816,Nd3(ScIn)2_gen_4930_relaxed__1,6.571428571428571,1.0497813183356477
CrystalLLM-no-sg,formula_Pr2NdHgO_gen_6615_relaxed__1_relaxed.cif,-0.0014860034,-0.2442311944872434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2NdHgO_gen_6615_relaxed__1_relaxed.cif,-2.7794247,Pr2NdHgO_gen_6615_relaxed__1,3.6,1.9078784028338915
CrystalLLM-no-sg,formula_Nd3ErSb2_gen_6281_relaxed__1_relaxed.cif,-0.00061681494,-0.481098558559471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3ErSb2_gen_6281_relaxed__1_relaxed.cif,-0.874642,Nd3ErSb2_gen_6281_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaZrS2_gen_10253_relaxed__1_relaxed.cif,0.0001748465,-5.137660133336735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZrS2_gen_10253_relaxed__1_relaxed.cif,-1.7479653,NaZrS2_gen_10253_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr2Nd4Er5Sc_gen_4501_relaxed__1_relaxed.cif,-0.0010532215,-4.7738722681363495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Nd4Er5Sc_gen_4501_relaxed__1_relaxed.cif,-0.046143502,Pr2Nd4Er5Sc_gen_4501_relaxed__1,4.923076923076923,2.4325212770525995
CrystalLLM-no-sg,formula_Nd6PtI9_gen_5260_relaxed__1_relaxed.cif,0.99603117,-5.069969262092348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd6PtI9_gen_5260_relaxed__1_relaxed.cif,-1.566442,Nd6PtI9_gen_5260_relaxed__1,2.7058823529411766,1.1764705882352942
CrystalLLM-no-sg,formula_Nd7Er5Al2_gen_8453_relaxed__1_relaxed.cif,-0.00029262155,-2.987196198936404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd7Er5Al2_gen_8453_relaxed__1_relaxed.cif,-0.07580917,Nd7Er5Al2_gen_8453_relaxed__1,5.636363636363637,3.6249821886139793
CrystalLLM-no-sg,formula_Nd7Y2Er3_gen_8552_relaxed__1_relaxed.cif,-0.00036521628,-1.2800424171510645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd7Y2Er3_gen_8552_relaxed__1_relaxed.cif,0.9338857,Nd7Y2Er3_gen_8552_relaxed__1,4.888888888888889,1.286204100310025
CrystalLLM-no-sg,formula_NdGeBRu2_gen_472_relaxed__1_relaxed.cif,-0.0010331869,-2.3259231745817246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdGeBRu2_gen_472_relaxed__1_relaxed.cif,-0.39605814,NdGeBRu2_gen_472_relaxed__1,7.2,5.418486873657627
CrystalLLM-no-sg,formula_Nd2InAg_gen_6855_relaxed__1_relaxed.cif,0.00032068416,-3.905517976613187e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2InAg_gen_6855_relaxed__1_relaxed.cif,-0.37375146,Nd2InAg_gen_6855_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NdDy5Al3_gen_10450_relaxed__1_relaxed.cif,-0.00051356107,-0.4873038893138743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy5Al3_gen_10450_relaxed__1_relaxed.cif,-0.2925264,NdDy5Al3_gen_10450_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaAgAu2_gen_8048_relaxed__1_relaxed.cif,-0.0017249882,-0.95758109776242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAgAu2_gen_8048_relaxed__1_relaxed.cif,-0.17594834,NaAgAu2_gen_8048_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Nd2HBr2N_gen_10304_relaxed__1_relaxed.cif,0.9983275,-0.3875966904033788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2HBr2N_gen_10304_relaxed__1_relaxed.cif,-1.7119178,Nd2HBr2N_gen_10304_relaxed__1,2.3333333333333335,1.1055415967851332
CrystalLLM-no-sg,formula_Pr2SnPt7_gen_709_relaxed__1_relaxed.cif,-0.00042515248,-2.7082220342672607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SnPt7_gen_709_relaxed__1_relaxed.cif,-0.7300875,Pr2SnPt7_gen_709_relaxed__1,3.888888888888889,1.852592444503674
CrystalLLM-no-sg,formula_PPtS_gen_3464_relaxed__1_relaxed.cif,1.0102339,-2.101814484083e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PPtS_gen_3464_relaxed__1_relaxed.cif,-0.7062223,PPtS_gen_3464_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Nd11In3Cu4_gen_6120_relaxed__1_relaxed.cif,0.0001915954,-0.0234372607258094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd11In3Cu4_gen_6120_relaxed__1_relaxed.cif,-0.3021013,Nd11In3Cu4_gen_6120_relaxed__1,4.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_NdDy2TmSc2_gen_9842_relaxed__1_relaxed.cif,-0.00086158514,-2.1769936935780434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy2TmSc2_gen_9842_relaxed__1_relaxed.cif,0.026526898,NdDy2TmSc2_gen_9842_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_Ni2Rh_gen_6784_relaxed__1_relaxed.cif,0.00030447543,-2.7712707196188844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni2Rh_gen_6784_relaxed__1_relaxed.cif,0.53334045,Ni2Rh_gen_6784_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_PH2I_gen_10110_relaxed__1_relaxed.cif,0.99807656,-1.823396193339176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PH2I_gen_10110_relaxed__1_relaxed.cif,-0.18630092,PH2I_gen_10110_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Ni2Bi2As_gen_6851_relaxed__1_relaxed.cif,-0.0008523837,-1.859153257726681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni2Bi2As_gen_6851_relaxed__1_relaxed.cif,-0.009403378,Ni2Bi2As_gen_6851_relaxed__1,3.2,0.9797958971132712
CrystalLLM-no-sg,formula_Pr(SmTm)2_gen_10455_relaxed__1_relaxed.cif,-0.0002396889,-1.2905370369958802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr(SmTm)2_gen_10455_relaxed__1_relaxed.cif,0.51660824,Pr(SmTm)2_gen_10455_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_NdIn3Pd2_gen_11535_relaxed__1_relaxed.cif,-0.00010360032,-8.600479661545162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdIn3Pd2_gen_11535_relaxed__1_relaxed.cif,-0.6043728,NdIn3Pd2_gen_11535_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_NaCd5_gen_5561_relaxed__1_relaxed.cif,-0.003106594,-0.0195563813202393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd5_gen_5561_relaxed__1_relaxed.cif,-0.06590919,NaCd5_gen_5561_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd2Sm3(DyHo)2_gen_5413_relaxed__1_relaxed.cif,-0.0005869977,-1.4755233176306246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sm3(DyHo)2_gen_5413_relaxed__1_relaxed.cif,1.207234,Nd2Sm3(DyHo)2_gen_5413_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Nb5In2_gen_2757_relaxed__1_relaxed.cif,0.00096114725,-1.5159113454047484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb5In2_gen_2757_relaxed__1_relaxed.cif,0.29767594,Nb5In2_gen_2757_relaxed__1,5.714285714285714,3.410667538946663
CrystalLLM-no-sg,formula_Nb2B2Os_gen_8246_relaxed__1_relaxed.cif,0.00053915754,-1.8322621812594253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2B2Os_gen_8246_relaxed__1_relaxed.cif,-0.6152935,Nb2B2Os_gen_8246_relaxed__1,3.6,2.2449944320643644
CrystalLLM-no-sg,formula_NaAgO2_gen_4519_relaxed__1_relaxed.cif,0.0082859285,-1.7645832312831478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAgO2_gen_4519_relaxed__1_relaxed.cif,-1.0311792,NaAgO2_gen_4519_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_NaSr2ErF8_gen_5023_relaxed__1_relaxed.cif,0.0041690767,-4.868470725102814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr2ErF8_gen_5023_relaxed__1_relaxed.cif,-2.695133,NaSr2ErF8_gen_5023_relaxed__1,3.111111111111111,3.478327964999673
CrystalLLM-no-sg,formula_Nd3(AlCu2)2_gen_10210_relaxed__1_relaxed.cif,0.00065895915,-2.3228946959172925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3(AlCu2)2_gen_10210_relaxed__1_relaxed.cif,-0.282961,Nd3(AlCu2)2_gen_10210_relaxed__1,4.0,1.224744871391589
CrystalLLM-no-sg,formula_Nd5Tl2Ga_gen_5958_relaxed__1_relaxed.cif,-6.689504e-05,-1.0043150269159151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Tl2Ga_gen_5958_relaxed__1_relaxed.cif,-0.11169438,Nd5Tl2Ga_gen_5958_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_NaSrTl6_gen_652_relaxed__1_relaxed.cif,-0.0013835654,-7.814430493241108e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSrTl6_gen_652_relaxed__1_relaxed.cif,0.018230066,NaSrTl6_gen_652_relaxed__1,6.857142857142857,6.998542122237651
CrystalLLM-no-sg,formula_Nd2GeP3Pt4_gen_6395_relaxed__1_relaxed.cif,-0.00089038536,-1.35865650289634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2GeP3Pt4_gen_6395_relaxed__1_relaxed.cif,-1.0181751,Nd2GeP3Pt4_gen_6395_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Pr2SnI_gen_2794_relaxed__1_relaxed.cif,0.00034195185,-2.214004321616097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SnI_gen_2794_relaxed__1_relaxed.cif,-1.0291218,Pr2SnI_gen_2794_relaxed__1,5.5,1.118033988749895
CrystalLLM-no-sg,formula_NdAs2Rh3_gen_11949_relaxed__1_relaxed.cif,-0.001098726,-1.4783869932569875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdAs2Rh3_gen_11949_relaxed__1_relaxed.cif,-0.8119447,NdAs2Rh3_gen_11949_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_Nd2Ag4Au5_gen_11040_relaxed__1_relaxed.cif,-0.0001851432,-0.8985067056458795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ag4Au5_gen_11040_relaxed__1_relaxed.cif,-0.38586247,Nd2Ag4Au5_gen_11040_relaxed__1,5.555555555555555,2.543449587168799
CrystalLLM-no-sg,formula_NdY3Ho4(TmZr)2_gen_8439_relaxed__1_relaxed.cif,-0.00045134127,-2.6368005916573347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY3Ho4(TmZr)2_gen_8439_relaxed__1_relaxed.cif,1.033652,NdY3Ho4(TmZr)2_gen_8439_relaxed__1,4.4,2.3323807579381204
CrystalLLM-no-sg,formula_NdDyRh2_gen_1872_relaxed__1_relaxed.cif,-0.0013361946,-0.2596442965893205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDyRh2_gen_1872_relaxed__1_relaxed.cif,-0.81192625,NdDyRh2_gen_1872_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nd(YEr)4_gen_6514_relaxed__1_relaxed.cif,-0.000101827085,-6.047155647952259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(YEr)4_gen_6514_relaxed__1_relaxed.cif,-3.4747977,Nd(YEr)4_gen_6514_relaxed__1,4.8,3.6000000000000005
CrystalLLM-no-sg,formula_NiAgI4_gen_9927_relaxed__1_relaxed.cif,0.99815357,-0.7459246584813126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiAgI4_gen_9927_relaxed__1_relaxed.cif,-0.4698239,NiAgI4_gen_9927_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Nb2Al6Ni11_gen_11271_relaxed__1_relaxed.cif,0.0021911971,-3.061637492697284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2Al6Ni11_gen_11271_relaxed__1_relaxed.cif,-0.45384267,Nb2Al6Ni11_gen_11271_relaxed__1,7.0,0.6324555320336759
CrystalLLM-no-sg,formula_NdTm2InAu4_gen_4495_relaxed__1_relaxed.cif,0.0006143525,-2.301318742154759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTm2InAu4_gen_4495_relaxed__1_relaxed.cif,-0.5403125,NdTm2InAu4_gen_4495_relaxed__1,5.0,2.9154759474226504
CrystalLLM-no-sg,formula_Nd3Te2As_gen_8905_relaxed__1_relaxed.cif,0.00023385882,-1.7984162127897594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Te2As_gen_8905_relaxed__1_relaxed.cif,-1.2118403,Nd3Te2As_gen_8905_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_NaZnSiAs2_gen_11057_relaxed__1_relaxed.cif,-0.0012696981,-2.9480383481722208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZnSiAs2_gen_11057_relaxed__1_relaxed.cif,-0.2541026,NaZnSiAs2_gen_11057_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_NaSiAgAsF8_gen_6692_relaxed__1_relaxed.cif,0.99582756,-0.4618131069232069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSiAgAsF8_gen_6692_relaxed__1_relaxed.cif,-1.8746474,NaSiAgAsF8_gen_6692_relaxed__1,1.4615384615384615,0.7457969011409736
CrystalLLM-no-sg,formula_PbAu3_gen_2798_relaxed__1_relaxed.cif,0.0001562126,-0.0626945636859753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PbAu3_gen_2798_relaxed__1_relaxed.cif,-0.026911125,PbAu3_gen_2798_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_NaPr2ScSe4_gen_610_relaxed__1_relaxed.cif,1.0005611,-3.590246216742254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPr2ScSe4_gen_610_relaxed__1_relaxed.cif,-1.9035919,NaPr2ScSe4_gen_610_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pd4Se3_gen_4509_relaxed__1_relaxed.cif,0.0018483438,-2.417728644440486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd4Se3_gen_4509_relaxed__1_relaxed.cif,-0.26284015,Pd4Se3_gen_4509_relaxed__1,3.142857142857143,1.9587584572574415
CrystalLLM-no-sg,formula_Ni(AsS4)2_gen_8839_relaxed__1_relaxed.cif,0.95282745,-0.3973139029317127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni(AsS4)2_gen_8839_relaxed__1_relaxed.cif,-0.51744205,Ni(AsS4)2_gen_8839_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Ni2OF3_gen_1347_relaxed__1_relaxed.cif,1.0006745,-2.142934320902704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni2OF3_gen_1347_relaxed__1_relaxed.cif,-1.7228918,Ni2OF3_gen_1347_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaSr3Se14_gen_10580_relaxed__1_relaxed.cif,0.999037,-0.3007995387737582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr3Se14_gen_10580_relaxed__1_relaxed.cif,-1.2246689,NaSr3Se14_gen_10580_relaxed__1,2.769230769230769,2.0059084323700453
CrystalLLM-no-sg,formula_NiAsH_gen_4037_relaxed__1_relaxed.cif,-0.00079885125,-0.9249280887754652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiAsH_gen_4037_relaxed__1_relaxed.cif,-0.28090253,NiAsH_gen_4037_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaNbSe4_gen_4767_relaxed__1_relaxed.cif,0.001198303,-1.7065572677039524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaNbSe4_gen_4767_relaxed__1_relaxed.cif,0.31689563,NaNbSe4_gen_4767_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pr2SmTl_gen_5545_relaxed__1_relaxed.cif,-0.00078449026,-1.4982556324904543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SmTl_gen_5545_relaxed__1_relaxed.cif,-0.059826598,Pr2SmTl_gen_5545_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_NaAuBr2_gen_5538_relaxed__1_relaxed.cif,0.0019229576,-1.4136245919659107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAuBr2_gen_5538_relaxed__1_relaxed.cif,-0.81213856,NaAuBr2_gen_5538_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd2SmVO6_gen_7495_relaxed__1_relaxed.cif,-0.00022403523,-5.183842890719844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2SmVO6_gen_7495_relaxed__1_relaxed.cif,-2.8526778,Nd2SmVO6_gen_7495_relaxed__1,1.6,0.9165151389911681
CrystalLLM-no-sg,formula_Nd2Ho5Er3Tm2_gen_2030_relaxed__1_relaxed.cif,-0.00014994293,-2.1438227828700605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ho5Er3Tm2_gen_2030_relaxed__1_relaxed.cif,0.596048,Nd2Ho5Er3Tm2_gen_2030_relaxed__1,4.0,2.2677868380553634
CrystalLLM-no-sg,formula_NaNd3(SmS3)2_gen_5955_relaxed__1_relaxed.cif,-0.001401931,-0.0431562615730737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaNd3(SmS3)2_gen_5955_relaxed__1_relaxed.cif,-2.1625023,NaNd3(SmS3)2_gen_5955_relaxed__1,5.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_NdBi2Rh_gen_6461_relaxed__1_relaxed.cif,-0.0010473281,-1.0379745784974717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdBi2Rh_gen_6461_relaxed__1_relaxed.cif,-0.6109929,NdBi2Rh_gen_6461_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Pr2SmTlC_gen_9747_relaxed__1_relaxed.cif,-0.0005568713,-0.912435913967631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SmTlC_gen_9747_relaxed__1_relaxed.cif,-0.044018388,Pr2SmTlC_gen_9747_relaxed__1,2.8,1.9390719429665317
CrystalLLM-no-sg,formula_Pr2ScTl_gen_11007_relaxed__1_relaxed.cif,-0.000871636,-1.2242459983128584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2ScTl_gen_11007_relaxed__1_relaxed.cif,-0.18883322,Pr2ScTl_gen_11007_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Pr2TlGa2_gen_3443_relaxed__1_relaxed.cif,-0.00096348673,-2.0423955924609394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2TlGa2_gen_3443_relaxed__1_relaxed.cif,-0.49873355,Pr2TlGa2_gen_3443_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_Nd5Y3Ga4_gen_8168_relaxed__1_relaxed.cif,-0.0003447719,-0.0420728688998737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Y3Ga4_gen_8168_relaxed__1_relaxed.cif,-0.59509736,Nd5Y3Ga4_gen_8168_relaxed__1,4.083333333333333,1.846543317180028
CrystalLLM-no-sg,formula_Pr2DyLu_gen_5167_relaxed__1_relaxed.cif,-0.0007826723,-2.226365405275293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2DyLu_gen_5167_relaxed__1_relaxed.cif,0.2689105,Pr2DyLu_gen_5167_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_NdY2ErPb2_gen_7680_relaxed__1_relaxed.cif,-0.00022213161,-5.2438478550720027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY2ErPb2_gen_7680_relaxed__1_relaxed.cif,-0.5101428,NdY2ErPb2_gen_7680_relaxed__1,6.333333333333333,1.3743685418725535
CrystalLLM-no-sg,formula_Nd(SiPt)2_gen_5183_relaxed__1_relaxed.cif,0.00028748438,-4.732761264891458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(SiPt)2_gen_5183_relaxed__1_relaxed.cif,-1.0104989,Nd(SiPt)2_gen_5183_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_NbInI6_gen_360_relaxed__1_relaxed.cif,1.0016198,-4.911263548607786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbInI6_gen_360_relaxed__1_relaxed.cif,-0.70051706,NbInI6_gen_360_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_NdDy3Y2_gen_9000_relaxed__1_relaxed.cif,-0.0006913543,-2.9518685791959403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy3Y2_gen_9000_relaxed__1_relaxed.cif,1.6687447,NdDy3Y2_gen_9000_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_NaZn2HgO4_gen_10259_relaxed__1_relaxed.cif,0.99891436,-9.858567470458384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZn2HgO4_gen_10259_relaxed__1_relaxed.cif,-0.95529425,NaZn2HgO4_gen_10259_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-no-sg,formula_NaTl(In2Sn)2_gen_8181_relaxed__1_relaxed.cif,0.00026383623,-0.2785459538314791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl(In2Sn)2_gen_8181_relaxed__1_relaxed.cif,-0.071983226,NaTl(In2Sn)2_gen_8181_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pd2PtAu_gen_9111_relaxed__1_relaxed.cif,-4.416704e-05,-1.115583073701392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd2PtAu_gen_9111_relaxed__1_relaxed.cif,0.069824055,Pd2PtAu_gen_9111_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Pr2TiPd7_gen_2429_relaxed__1_relaxed.cif,-0.0006862059,-1.6207271719303449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2TiPd7_gen_2429_relaxed__1_relaxed.cif,-0.5778119,Pr2TiPd7_gen_2429_relaxed__1,4.888888888888889,3.281071791162978
CrystalLLM-no-sg,formula_NdSm5Sn2_gen_8893_relaxed__1_relaxed.cif,0.00018633157,-1.880569388726758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm5Sn2_gen_8893_relaxed__1_relaxed.cif,0.5094414,NdSm5Sn2_gen_8893_relaxed__1,3.7777777777777777,1.314684396244359
CrystalLLM-no-sg,formula_NaNiF3_gen_7550_relaxed__1_relaxed.cif,0.999915,-0.0552030085115038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaNiF3_gen_7550_relaxed__1_relaxed.cif,-2.3974898,NaNiF3_gen_7550_relaxed__1,2.8,1.9390719429665315
CrystalLLM-no-sg,formula_NaSrLaCl6_gen_11895_relaxed__1_relaxed.cif,1.0010557,-0.2614178303071107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSrLaCl6_gen_11895_relaxed__1_relaxed.cif,-2.6906033,NaSrLaCl6_gen_11895_relaxed__1,4.0,1.4907119849998598
CrystalLLM-no-sg,formula_Nd3DyTl3_gen_2227_relaxed__1_relaxed.cif,0.0005277656,-0.9080787084414974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3DyTl3_gen_2227_relaxed__1_relaxed.cif,-0.31500256,Nd3DyTl3_gen_2227_relaxed__1,5.142857142857143,1.64130361329658
CrystalLLM-no-sg,formula_Pd3Au2_gen_10897_relaxed__1_relaxed.cif,0.00032465532,-1.0687414227603274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd3Au2_gen_10897_relaxed__1_relaxed.cif,-0.035254255,Pd3Au2_gen_10897_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_NaCdGaAs2_gen_6375_relaxed__1_relaxed.cif,-0.0016308427,-3.429397745379519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCdGaAs2_gen_6375_relaxed__1_relaxed.cif,-0.22202218,NaCdGaAs2_gen_6375_relaxed__1,3.2,0.7483314773547882
CrystalLLM-no-sg,formula_NiMo_gen_3892_relaxed__1_relaxed.cif,-0.00078869984,-8.236180297160165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiMo_gen_3892_relaxed__1_relaxed.cif,-0.09008705,NiMo_gen_3892_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NbTlO3_gen_9535_relaxed__1_relaxed.cif,0.9973645,-7.816783352093426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbTlO3_gen_9535_relaxed__1_relaxed.cif,-2.465685,NbTlO3_gen_9535_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Nb4(AlH)3_gen_11008_relaxed__1_relaxed.cif,0.0009940304,-6.071613811838504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb4(AlH)3_gen_11008_relaxed__1_relaxed.cif,0.16508871,Nb4(AlH)3_gen_11008_relaxed__1,3.75,2.165063509461097
CrystalLLM-no-sg,formula_NaHgSb_gen_3376_relaxed__1_relaxed.cif,-0.003677819,-0.133443322174641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaHgSb_gen_3376_relaxed__1_relaxed.cif,-0.31234634,NaHgSb_gen_3376_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_Nd9Sm3Ho3Cd_gen_3755_relaxed__1_relaxed.cif,-0.00025003776,-5.380706611865598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd9Sm3Ho3Cd_gen_3755_relaxed__1_relaxed.cif,-0.04147832,Nd9Sm3Ho3Cd_gen_3755_relaxed__1,5.6,1.4966629547095764
CrystalLLM-no-sg,formula_NaZn2B4Pd13_gen_8541_relaxed__1_relaxed.cif,-0.00072415173,-5.634998752665006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZn2B4Pd13_gen_8541_relaxed__1_relaxed.cif,0.24274966,NaZn2B4Pd13_gen_8541_relaxed__1,2.0,1.3008872711759818
CrystalLLM-no-sg,formula_Nd4(ZnGa)3_gen_5320_relaxed__1_relaxed.cif,-0.001633171,-2.723005829828049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4(ZnGa)3_gen_5320_relaxed__1_relaxed.cif,-0.31801152,Nd4(ZnGa)3_gen_5320_relaxed__1,2.8,0.8717797887081347
CrystalLLM-no-sg,formula_Nd6TlBi2_gen_5626_relaxed__1_relaxed.cif,-0.00093227625,-2.88150019009521e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd6TlBi2_gen_5626_relaxed__1_relaxed.cif,-0.52752703,Nd6TlBi2_gen_5626_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_NaCr(PO4)2_gen_9985_relaxed__1_relaxed.cif,0.99767184,-2.786661864244521e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCr(PO4)2_gen_9985_relaxed__1_relaxed.cif,-2.271793,NaCr(PO4)2_gen_9985_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_Nd4(CuNi)3_gen_9001_relaxed__1_relaxed.cif,-0.00031311437,-2.0872596919166875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4(CuNi)3_gen_9001_relaxed__1_relaxed.cif,-0.23585138,Nd4(CuNi)3_gen_9001_relaxed__1,3.4545454545454546,2.425757102568424
CrystalLLM-no-sg,formula_Nd2Si2Ag_gen_594_relaxed__1_relaxed.cif,0.0006853342,-0.3494652482851025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Si2Ag_gen_594_relaxed__1_relaxed.cif,-0.64300627,Nd2Si2Ag_gen_594_relaxed__1,4.8,3.54400902933387
CrystalLLM-no-sg,formula_Pr2MgCo2_gen_11443_relaxed__1_relaxed.cif,-0.0001389049,-4.941767591711287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2MgCo2_gen_11443_relaxed__1_relaxed.cif,0.04515697,Pr2MgCo2_gen_11443_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_NdHo4Tm_gen_2498_relaxed__1_relaxed.cif,-0.00052366406,-0.6134937354484572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHo4Tm_gen_2498_relaxed__1_relaxed.cif,0.122174025,NdHo4Tm_gen_2498_relaxed__1,3.4285714285714284,2.321153829895989
CrystalLLM-no-sg,formula_NdLuPdPt_gen_5275_relaxed__1_relaxed.cif,-0.00072219595,-6.62008261646711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdLuPdPt_gen_5275_relaxed__1_relaxed.cif,-0.99916065,NdLuPdPt_gen_5275_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaYTlO3_gen_1748_relaxed__1_relaxed.cif,-0.0002661422,-6.645618256545699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaYTlO3_gen_1748_relaxed__1_relaxed.cif,-1.6102659,NaYTlO3_gen_1748_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Nd6GeAu2I3_gen_9920_relaxed__1_relaxed.cif,0.00017466396,-0.7030713860098348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd6GeAu2I3_gen_9920_relaxed__1_relaxed.cif,-1.0673448,Nd6GeAu2I3_gen_9920_relaxed__1,5.083333333333333,1.2555432644432805
CrystalLLM-no-sg,formula_Nd5Zn3Hg_gen_10109_relaxed__1_relaxed.cif,-0.00039590523,-0.5448167099788654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Zn3Hg_gen_10109_relaxed__1_relaxed.cif,-0.31187123,Nd5Zn3Hg_gen_10109_relaxed__1,5.181818181818182,4.063544843386729
CrystalLLM-no-sg,formula_NaCd5Bi_gen_3707_relaxed__1_relaxed.cif,-0.003989838,-0.2798658701193924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd5Bi_gen_3707_relaxed__1_relaxed.cif,-0.079399675,NaCd5Bi_gen_3707_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na8BiAu2_gen_11012_relaxed__1_relaxed.cif,-0.0030355006,-8.18184548490942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Na8BiAu2_gen_11012_relaxed__1_relaxed.cif,-0.34629697,Na8BiAu2_gen_11012_relaxed__1,5.4,3.52703841770968
CrystalLLM-no-sg,formula_Ni7Ir3_gen_3297_relaxed__1_relaxed.cif,-0.0005677901,-1.2895831013837122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni7Ir3_gen_3297_relaxed__1_relaxed.cif,-0.0022962093,Ni7Ir3_gen_3297_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaGeF6_gen_9561_relaxed__1_relaxed.cif,1.0015475,-0.4388882240292656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGeF6_gen_9561_relaxed__1_relaxed.cif,-2.61422,NaGeF6_gen_9561_relaxed__1,2.0,1.5
CrystalLLM-no-sg,formula_NaMg(Cd2Ag)2_gen_10595_relaxed__1_relaxed.cif,-0.0010599867,-0.5769886930802741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMg(Cd2Ag)2_gen_10595_relaxed__1_relaxed.cif,-0.099449836,NaMg(Cd2Ag)2_gen_10595_relaxed__1,9.25,1.1989578808281798
CrystalLLM-no-sg,formula_Nd2ErPd_gen_2726_relaxed__1_relaxed.cif,0.00010678545,-4.681564419482574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2ErPd_gen_2726_relaxed__1_relaxed.cif,-0.5622132,Nd2ErPd_gen_2726_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Pr2Co3As4Pt_gen_1444_relaxed__1_relaxed.cif,-0.0014245622,-0.0471517859680957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Co3As4Pt_gen_1444_relaxed__1_relaxed.cif,-0.7995974,Pr2Co3As4Pt_gen_1444_relaxed__1,6.4,4.8
CrystalLLM-no-sg,formula_Ni3Sn2Pd3_gen_8341_relaxed__1_relaxed.cif,0.00064303353,-2.118570804176376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni3Sn2Pd3_gen_8341_relaxed__1_relaxed.cif,-0.13333769,Ni3Sn2Pd3_gen_8341_relaxed__1,3.0,2.345207879911715
CrystalLLM-no-sg,formula_NdS2_gen_3564_relaxed__1_relaxed.cif,0.99872255,-1.1423348861244837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdS2_gen_3564_relaxed__1_relaxed.cif,-2.1224687,NdS2_gen_3564_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_Pr14TmSn5_gen_3601_relaxed__1_relaxed.cif,0.0004111454,-2.078669853475504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr14TmSn5_gen_3601_relaxed__1_relaxed.cif,-0.43956396,Pr14TmSn5_gen_3601_relaxed__1,4.666666666666667,1.4907119849998596
CrystalLLM-no-sg,formula_Pr2MgCo_gen_1412_relaxed__1_relaxed.cif,-0.00086192414,-0.5592243475515973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2MgCo_gen_1412_relaxed__1_relaxed.cif,-0.078025155,Pr2MgCo_gen_1412_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Nd2Ni2I_gen_6247_relaxed__1_relaxed.cif,0.00030673295,-2.2919320118893112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ni2I_gen_6247_relaxed__1_relaxed.cif,-0.7309098,Nd2Ni2I_gen_6247_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Nd2GaFe2Ge_gen_11538_relaxed__1_relaxed.cif,-0.0004459247,-1.8346787949451675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2GaFe2Ge_gen_11538_relaxed__1_relaxed.cif,-0.54602414,Nd2GaFe2Ge_gen_11538_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_NdErAl4_gen_1536_relaxed__1_relaxed.cif,0.0003411621,-2.023978566453507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdErAl4_gen_1536_relaxed__1_relaxed.cif,-0.42555666,NdErAl4_gen_1536_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaDy6Sc_gen_9483_relaxed__1_relaxed.cif,-0.001045268,-7.871179793960138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaDy6Sc_gen_9483_relaxed__1_relaxed.cif,0.061964616,NaDy6Sc_gen_9483_relaxed__1,9.142857142857142,1.8070158058105026
CrystalLLM-no-sg,formula_Nd2CoSbAs_gen_10579_relaxed__1_relaxed.cif,-0.0011311844,-0.4505196030750011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2CoSbAs_gen_10579_relaxed__1_relaxed.cif,-1.0706878,Nd2CoSbAs_gen_10579_relaxed__1,5.0,2.0
CrystalLLM-no-sg,formula_Nd3Ni2Sn3_gen_7214_relaxed__1_relaxed.cif,-0.00051622465,-0.9588760859150416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Ni2Sn3_gen_7214_relaxed__1_relaxed.cif,-0.5883128,Nd3Ni2Sn3_gen_7214_relaxed__1,5.0,2.958039891549808
CrystalLLM-no-sg,formula_Nd2DyAu3_gen_5697_relaxed__1_relaxed.cif,0.00015966967,-1.021320142599526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2DyAu3_gen_5697_relaxed__1_relaxed.cif,-0.7427442,Nd2DyAu3_gen_5697_relaxed__1,5.333333333333333,2.6246692913372702
CrystalLLM-no-sg,formula_NiPd5_gen_11721_relaxed__1_relaxed.cif,0.00013303757,-1.2079725273571715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiPd5_gen_11721_relaxed__1_relaxed.cif,0.041795537,NiPd5_gen_11721_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_P4Rh11_gen_455_relaxed__1_relaxed.cif,-0.001568146,-4.062234271041245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_P4Rh11_gen_455_relaxed__1_relaxed.cif,-0.12726223,P4Rh11_gen_455_relaxed__1,3.4,1.2806248474865698
CrystalLLM-no-sg,formula_Nd4Sm5Sb3Te4_gen_10820_relaxed__1_relaxed.cif,-0.00065294653,-1.2077628502937132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Sm5Sb3Te4_gen_10820_relaxed__1_relaxed.cif,-1.2118129,Nd4Sm5Sb3Te4_gen_10820_relaxed__1,5.615384615384615,2.3051267790417995
CrystalLLM-no-sg,formula_NdSm5(Er2Tm)2_gen_4076_relaxed__1_relaxed.cif,-0.0006287396,-2.489242506620445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm5(Er2Tm)2_gen_4076_relaxed__1_relaxed.cif,0.49291232,NdSm5(Er2Tm)2_gen_4076_relaxed__1,4.888888888888889,2.0245407953653998
CrystalLLM-no-sg,formula_Pr2Al3Sn_gen_2469_relaxed__1_relaxed.cif,0.0005515106,-1.3484678385249024e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Al3Sn_gen_2469_relaxed__1_relaxed.cif,-0.5576135,Pr2Al3Sn_gen_2469_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_NbGa2Pt_gen_4943_relaxed__1_relaxed.cif,0.0012957044,7.980011337103263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbGa2Pt_gen_4943_relaxed__1_relaxed.cif,-0.62551564,NbGa2Pt_gen_4943_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_NaHg2SI_gen_2703_relaxed__1_relaxed.cif,0.9958985,-0.2840640439251135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaHg2SI_gen_2703_relaxed__1_relaxed.cif,-0.7040751,NaHg2SI_gen_2703_relaxed__1,2.2,0.39999999999999997
CrystalLLM-no-sg,formula_NaCuIrS3_gen_10005_relaxed__1_relaxed.cif,0.00056574494,-0.0470308627266232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCuIrS3_gen_10005_relaxed__1_relaxed.cif,-0.79441607,NaCuIrS3_gen_10005_relaxed__1,2.7142857142857144,1.9059520091609046
CrystalLLM-no-sg,formula_Pr2MgAu_gen_10857_relaxed__1_relaxed.cif,9.115785e-06,-0.5126220243518439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2MgAu_gen_10857_relaxed__1_relaxed.cif,-0.4430495,Pr2MgAu_gen_10857_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Pr2As3PtRh4_gen_827_relaxed__1_relaxed.cif,-0.0011099502,-1.629319713445453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2As3PtRh4_gen_827_relaxed__1_relaxed.cif,-0.94877994,Pr2As3PtRh4_gen_827_relaxed__1,6.222222222222222,2.657391276244755
CrystalLLM-no-sg,formula_Nd5(IO2)3_gen_2304_relaxed__1_relaxed.cif,1.0001378,-0.9962053873711012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5(IO2)3_gen_2304_relaxed__1_relaxed.cif,-2.8704858,Nd5(IO2)3_gen_2304_relaxed__1,3.933333333333333,2.0805982045769644
CrystalLLM-no-sg,formula_NdSmIr_gen_484_relaxed__1_relaxed.cif,0.00040727854,9.64154825950337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSmIr_gen_484_relaxed__1_relaxed.cif,-0.6413184,NdSmIr_gen_484_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr2YSe3_gen_10244_relaxed__1_relaxed.cif,-0.0001487881,-0.8465250756149361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2YSe3_gen_10244_relaxed__1_relaxed.cif,-2.0408742,Pr2YSe3_gen_10244_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd2Ni3As4Rh_gen_2533_relaxed__1_relaxed.cif,-0.0007590614,-0.0837834805430066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ni3As4Rh_gen_2533_relaxed__1_relaxed.cif,-0.894012,Nd2Ni3As4Rh_gen_2533_relaxed__1,6.0,4.2946995755750415
CrystalLLM-no-sg,formula_NaCd2Au_gen_3581_relaxed__1_relaxed.cif,-0.00093254074,-0.8252680876965247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd2Au_gen_3581_relaxed__1_relaxed.cif,-0.12262036,NaCd2Au_gen_3581_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_NaAgF2_gen_11332_relaxed__1_relaxed.cif,0.9989604,-0.3292636836339231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAgF2_gen_11332_relaxed__1_relaxed.cif,-2.1447942,NaAgF2_gen_11332_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_NdErGa_gen_738_relaxed__1_relaxed.cif,-0.00078850985,-2.08305383405797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdErGa_gen_738_relaxed__1_relaxed.cif,-0.38930458,NdErGa_gen_738_relaxed__1,4.0,2.160246899469287
CrystalLLM-no-sg,formula_Nd6NiAu2_gen_4400_relaxed__1_relaxed.cif,-0.0006366819,-1.985551642139832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd6NiAu2_gen_4400_relaxed__1_relaxed.cif,-0.57512754,Nd6NiAu2_gen_4400_relaxed__1,5.5,0.5
CrystalLLM-no-sg,formula_Nd4Cu2Pt3O11_gen_10510_relaxed__1_relaxed.cif,1.0004385,-1.2824476285672446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Cu2Pt3O11_gen_10510_relaxed__1_relaxed.cif,-2.02078,Nd4Cu2Pt3O11_gen_10510_relaxed__1,2.2,1.5033296378372907
CrystalLLM-no-sg,formula_PdAu8_gen_4443_relaxed__1_relaxed.cif,0.0026335567,-0.6630722184231301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PdAu8_gen_4443_relaxed__1_relaxed.cif,0.041378096,PdAu8_gen_4443_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_NaLi3Sn5_gen_4820_relaxed__1_relaxed.cif,0.00267566,-1.5036696199905586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi3Sn5_gen_4820_relaxed__1_relaxed.cif,-0.25586727,NaLi3Sn5_gen_4820_relaxed__1,5.555555555555555,1.9499920860871383
CrystalLLM-no-sg,formula_PdSe3_gen_8656_relaxed__1_relaxed.cif,1.0018721,-0.5833053608195945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PdSe3_gen_8656_relaxed__1_relaxed.cif,-0.5478454,PdSe3_gen_8656_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_NaMnF3_gen_11510_relaxed__1_relaxed.cif,0.99978006,-1.6224756029001384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMnF3_gen_11510_relaxed__1_relaxed.cif,-2.9643703,NaMnF3_gen_11510_relaxed__1,3.6,0.8
CrystalLLM-no-sg,formula_Pr2Ho6Ag_gen_1957_relaxed__1_relaxed.cif,0.00062574074,-1.4386291728488694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ho6Ag_gen_1957_relaxed__1_relaxed.cif,-0.06574114,Pr2Ho6Ag_gen_1957_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaHg_gen_4310_relaxed__1_relaxed.cif,-0.0028528161,-0.0291263549964529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaHg_gen_4310_relaxed__1_relaxed.cif,-0.27127287,NaHg_gen_4310_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NdTl(AgI3)2_gen_4959_relaxed__1_relaxed.cif,1.0010024,-0.0503857729785061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTl(AgI3)2_gen_4959_relaxed__1_relaxed.cif,-1.01495,NdTl(AgI3)2_gen_4959_relaxed__1,2.5454545454545454,1.8763424945954812
CrystalLLM-no-sg,formula_NdDyBr6_gen_9626_relaxed__1_relaxed.cif,0.99778116,-0.2778280280929062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDyBr6_gen_9626_relaxed__1_relaxed.cif,-1.8856928,NdDyBr6_gen_9626_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Nd4S3Br5_gen_5339_relaxed__1_relaxed.cif,0.99751246,-0.0200272945851655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4S3Br5_gen_5339_relaxed__1_relaxed.cif,-2.339571,Nd4S3Br5_gen_5339_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_NdEr4Sc_gen_7829_relaxed__1_relaxed.cif,-0.0012247786,-1.3448048350782182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdEr4Sc_gen_7829_relaxed__1_relaxed.cif,-0.0062864423,NdEr4Sc_gen_7829_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr2SmHo6ErMg2_gen_7345_relaxed__1_relaxed.cif,-0.0002803877,-1.8119966257083544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SmHo6ErMg2_gen_7345_relaxed__1_relaxed.cif,-0.09219293,Pr2SmHo6ErMg2_gen_7345_relaxed__1,6.153846153846154,1.6569737868106167
CrystalLLM-no-sg,formula_NaVPt3O10_gen_11847_relaxed__1_relaxed.cif,-0.0019418076,-1.148952994681724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaVPt3O10_gen_11847_relaxed__1_relaxed.cif,-1.1814609,NaVPt3O10_gen_11847_relaxed__1,2.4,1.624807680927192
CrystalLLM-no-sg,formula_NdSm5(YEr)3_gen_5838_relaxed__1_relaxed.cif,-0.00072256476,-2.9624535727918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm5(YEr)3_gen_5838_relaxed__1_relaxed.cif,0.26413104,NdSm5(YEr)3_gen_5838_relaxed__1,6.666666666666667,3.5901098714230026
CrystalLLM-no-sg,formula_NaMg2(Tl2Pb)2_gen_1677_relaxed__1_relaxed.cif,-0.0010681413,-0.7072063124252728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMg2(Tl2Pb)2_gen_1677_relaxed__1_relaxed.cif,-0.010583937,NaMg2(Tl2Pb)2_gen_1677_relaxed__1,9.333333333333334,0.6666666666666666
CrystalLLM-no-sg,formula_Nd2SiAgPt_gen_4022_relaxed__1_relaxed.cif,0.0009866878,-1.338098292088004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2SiAgPt_gen_4022_relaxed__1_relaxed.cif,-0.821071,Nd2SiAgPt_gen_4022_relaxed__1,4.6,2.4979991993593593
CrystalLLM-no-sg,formula_Pr2Sb2Pd_gen_5498_relaxed__1_relaxed.cif,-3.0148774e-05,-2.348586923985609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Sb2Pd_gen_5498_relaxed__1_relaxed.cif,-0.69978964,Pr2Sb2Pd_gen_5498_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_Nd2Pd2Rh3_gen_5594_relaxed__1_relaxed.cif,0.00021511316,-2.107039628168717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Pd2Rh3_gen_5594_relaxed__1_relaxed.cif,-0.44917148,Nd2Pd2Rh3_gen_5594_relaxed__1,5.142857142857143,1.8070158058105026
CrystalLLM-no-sg,formula_PH2Se5_gen_3572_relaxed__1_relaxed.cif,0.99999595,-0.0487740737829533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PH2Se5_gen_3572_relaxed__1_relaxed.cif,-0.26436877,PH2Se5_gen_3572_relaxed__1,1.6875,0.6817945071647321
CrystalLLM-no-sg,formula_NaLi4Sn_gen_9477_relaxed__1_relaxed.cif,0.00037406757,-4.891232729093512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi4Sn_gen_9477_relaxed__1_relaxed.cif,-0.2791573,NaLi4Sn_gen_9477_relaxed__1,5.0,2.886751345948129
CrystalLLM-no-sg,formula_Nd3ScZn8_gen_4045_relaxed__1_relaxed.cif,-0.0013756491,-1.6240643181186871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3ScZn8_gen_4045_relaxed__1_relaxed.cif,-0.30420107,Nd3ScZn8_gen_4045_relaxed__1,6.857142857142857,0.9897433186107871
CrystalLLM-no-sg,formula_NdSmScHg_gen_7779_relaxed__1_relaxed.cif,-0.0015729256,-3.040439818057008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSmScHg_gen_7779_relaxed__1_relaxed.cif,0.7175368,NdSmScHg_gen_7779_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd2Zn8Cu3Rh7_gen_4115_relaxed__1_relaxed.cif,-0.0004300028,-1.5222615300855846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Zn8Cu3Rh7_gen_4115_relaxed__1_relaxed.cif,-0.41119713,Nd2Zn8Cu3Rh7_gen_4115_relaxed__1,6.529411764705882,3.145821636969633
CrystalLLM-no-sg,formula_Pr2Mo2C3_gen_6186_relaxed__1_relaxed.cif,-0.0002750717,-11.558129475562382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Mo2C3_gen_6186_relaxed__1_relaxed.cif,0.20443633,Pr2Mo2C3_gen_6186_relaxed__1,2.375,1.3169567191065923
CrystalLLM-no-sg,formula_Nd2AlGa_gen_1103_relaxed__1_relaxed.cif,0.00019012019,-1.4762248984218926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2AlGa_gen_1103_relaxed__1_relaxed.cif,-0.4736516,Nd2AlGa_gen_1103_relaxed__1,3.5,2.8722813232690143
CrystalLLM-no-sg,formula_NaTb3Dy2_gen_1494_relaxed__1_relaxed.cif,-0.0010744296,-2.454326268126636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTb3Dy2_gen_1494_relaxed__1_relaxed.cif,1.402373,NaTb3Dy2_gen_1494_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Nd5Y_gen_5149_relaxed__1_relaxed.cif,-3.9562583e-05,5.321684637406896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Y_gen_5149_relaxed__1_relaxed.cif,0.01862219,Nd5Y_gen_5149_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr2TlO4_gen_1377_relaxed__1_relaxed.cif,1.0004325,-7.149913981932746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2TlO4_gen_1377_relaxed__1_relaxed.cif,-2.8195002,Pr2TlO4_gen_1377_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-no-sg,formula_Nd6OsPt2Br3_gen_11860_relaxed__1_relaxed.cif,0.00037110224,-0.7492924439993366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd6OsPt2Br3_gen_11860_relaxed__1_relaxed.cif,-0.8409302,Nd6OsPt2Br3_gen_11860_relaxed__1,5.2727272727272725,2.1780270092201706
CrystalLLM-no-sg,formula_Nb2(PdAu)3_gen_518_relaxed__1_relaxed.cif,0.00060073286,-2.042727726958231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2(PdAu)3_gen_518_relaxed__1_relaxed.cif,-0.15790325,Nb2(PdAu)3_gen_518_relaxed__1,5.142857142857143,1.5518257844571737
CrystalLLM-no-sg,formula_NdZnIn_gen_11404_relaxed__1_relaxed.cif,2.554804e-05,-1.7275634005238725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdZnIn_gen_11404_relaxed__1_relaxed.cif,-0.43909168,NdZnIn_gen_11404_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_NdCd2In_gen_256_relaxed__1_relaxed.cif,-0.00032923743,-1.0764750189887445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdCd2In_gen_256_relaxed__1_relaxed.cif,-0.4317293,NdCd2In_gen_256_relaxed__1,5.333333333333333,2.6246692913372702
CrystalLLM-no-sg,formula_NaTl2Sn_gen_6741_relaxed__1_relaxed.cif,0.00087621063,-0.3858427681425571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2Sn_gen_6741_relaxed__1_relaxed.cif,-0.096970335,NaTl2Sn_gen_6741_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NbZn2CuO6_gen_10754_relaxed__1_relaxed.cif,0.99972665,-2.004365720600228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbZn2CuO6_gen_10754_relaxed__1_relaxed.cif,-1.9473122,NbZn2CuO6_gen_10754_relaxed__1,2.4,1.019803902718557
CrystalLLM-no-sg,formula_NiPd2Au_gen_4598_relaxed__1_relaxed.cif,0.00029789656,-1.4265484793155874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiPd2Au_gen_4598_relaxed__1_relaxed.cif,0.01972258,NiPd2Au_gen_4598_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Pr2HSe_gen_4166_relaxed__1_relaxed.cif,-0.00047103688,-2.136309656521421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2HSe_gen_4166_relaxed__1_relaxed.cif,-1.1912987,Pr2HSe_gen_4166_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NbReSiOs_gen_9260_relaxed__1_relaxed.cif,0.0015022717,-3.357956678509685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbReSiOs_gen_9260_relaxed__1_relaxed.cif,-0.13968411,NbReSiOs_gen_9260_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_NaLi2Pb5I12_gen_7947_relaxed__1_relaxed.cif,0.9966122,-1.0056467698491325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2Pb5I12_gen_7947_relaxed__1_relaxed.cif,-0.78191054,NaLi2Pb5I12_gen_7947_relaxed__1,3.230769230769231,1.8040060614705498
CrystalLLM-no-sg,formula_NaSr3Al8_gen_2401_relaxed__1_relaxed.cif,-0.0010134876,-2.6625444554215045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr3Al8_gen_2401_relaxed__1_relaxed.cif,0.30808443,NaSr3Al8_gen_2401_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-no-sg,formula_Nd3AlZn2Au9_gen_7828_relaxed__1_relaxed.cif,0.0003608726,-0.8010419573832518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3AlZn2Au9_gen_7828_relaxed__1_relaxed.cif,-0.5833654,Nd3AlZn2Au9_gen_7828_relaxed__1,5.0,4.47213595499958
CrystalLLM-no-sg,formula_NaSr2Tl_gen_5897_relaxed__1_relaxed.cif,-0.001432836,2.7770930581917923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr2Tl_gen_5897_relaxed__1_relaxed.cif,-0.20580283,NaSr2Tl_gen_5897_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_NaLaAg2_gen_9731_relaxed__1_relaxed.cif,-0.0013439506,-2.470878736401472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLaAg2_gen_9731_relaxed__1_relaxed.cif,0.18027195,NaLaAg2_gen_9731_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Nd13Zn2_gen_7643_relaxed__1_relaxed.cif,-3.6183745e-05,-1.3258703137755012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd13Zn2_gen_7643_relaxed__1_relaxed.cif,0.15545422,Nd13Zn2_gen_7643_relaxed__1,3.272727272727273,1.3545149477955765
CrystalLLM-no-sg,formula_NiHO2_gen_11561_relaxed__1_relaxed.cif,-0.0013984516,-38.4814147958592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiHO2_gen_11561_relaxed__1_relaxed.cif,-0.23292282,NiHO2_gen_11561_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaErPbF6_gen_5299_relaxed__1_relaxed.cif,1.0017407,-0.0569589878478632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaErPbF6_gen_5299_relaxed__1_relaxed.cif,-3.5676663,NaErPbF6_gen_5299_relaxed__1,3.888888888888889,1.9688939051854832
CrystalLLM-no-sg,formula_Pr2Y5Te8_gen_2917_relaxed__1_relaxed.cif,1.0019009,-0.8049146636253244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Y5Te8_gen_2917_relaxed__1_relaxed.cif,-1.0193639,Pr2Y5Te8_gen_2917_relaxed__1,3.3333333333333335,2.2110831935702664
CrystalLLM-no-sg,formula_NbInCo2_gen_3984_relaxed__1_relaxed.cif,-0.0007222332,-1.385366119985062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbInCo2_gen_3984_relaxed__1_relaxed.cif,-0.09513638,NbInCo2_gen_3984_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_NaHoTlAg_gen_5415_relaxed__1_relaxed.cif,0.00010467321,-1.8601987100882824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaHoTlAg_gen_5415_relaxed__1_relaxed.cif,-0.037503287,NaHoTlAg_gen_5415_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_NdTmAg_gen_6698_relaxed__1_relaxed.cif,0.00027453154,-1.592801018758971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTmAg_gen_6698_relaxed__1_relaxed.cif,0.2050373,NdTmAg_gen_6698_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Nd3ZnPb_gen_2960_relaxed__1_relaxed.cif,-0.00064210594,-1.1521854261959723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3ZnPb_gen_2960_relaxed__1_relaxed.cif,-0.31145716,Nd3ZnPb_gen_2960_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_NdBiPb_gen_5549_relaxed__1_relaxed.cif,-0.0006704144,-0.9076544835402288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdBiPb_gen_5549_relaxed__1_relaxed.cif,-0.49790657,NdBiPb_gen_5549_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_NaCdGaBi_gen_318_relaxed__1_relaxed.cif,0.001146581,-0.9877418897659302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCdGaBi_gen_318_relaxed__1_relaxed.cif,-0.11803377,NaCdGaBi_gen_318_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_NiPtRh_gen_3515_relaxed__1_relaxed.cif,-0.00094310567,-3.980706929998121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiPtRh_gen_3515_relaxed__1_relaxed.cif,0.9777398,NiPtRh_gen_3515_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Nd10Mg_gen_10024_relaxed__1_relaxed.cif,-0.00020110235,-0.022879804674641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd10Mg_gen_10024_relaxed__1_relaxed.cif,-0.000607118,Nd10Mg_gen_10024_relaxed__1,11.666666666666666,0.4714045207910317
CrystalLLM-no-sg,formula_Nd3S5_gen_11677_relaxed__1_relaxed.cif,0.9983306,-3.85821369787275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3S5_gen_11677_relaxed__1_relaxed.cif,-2.1938264,Nd3S5_gen_11677_relaxed__1,5.25,1.299038105676658
CrystalLLM-no-sg,formula_Pr2Er_gen_4918_relaxed__1_relaxed.cif,-0.0009962805,-1.4632944952006328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Er_gen_4918_relaxed__1_relaxed.cif,0.009793982,Pr2Er_gen_4918_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaTmAu2_gen_10382_relaxed__1_relaxed.cif,-0.0006072596,-0.7532684999107028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTmAu2_gen_10382_relaxed__1_relaxed.cif,-0.7214744,NaTmAu2_gen_10382_relaxed__1,9.5,1.5
CrystalLLM-no-sg,formula_NdDy2Sc2In_gen_8798_relaxed__1_relaxed.cif,0.0005511567,-4.5992487480843054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy2Sc2In_gen_8798_relaxed__1_relaxed.cif,-0.3411221,NdDy2Sc2In_gen_8798_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_NdTmScTl_gen_5326_relaxed__1_relaxed.cif,-0.00031546503,-3.099837887215991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTmScTl_gen_5326_relaxed__1_relaxed.cif,0.46213302,NdTmScTl_gen_5326_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaSrEu2_gen_6233_relaxed__1_relaxed.cif,-0.00331641,-0.7842677104118791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSrEu2_gen_6233_relaxed__1_relaxed.cif,0.039365813,NaSrEu2_gen_6233_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_NdHoTe2O_gen_2500_relaxed__1_relaxed.cif,1.0002494,-1.310563603754686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHoTe2O_gen_2500_relaxed__1_relaxed.cif,-2.3905106,NdHoTe2O_gen_2500_relaxed__1,3.8,1.4696938456699067
CrystalLLM-no-sg,formula_Pr2Ho7Er2In_gen_6873_relaxed__1_relaxed.cif,-0.00053242967,-0.4497880638149503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ho7Er2In_gen_6873_relaxed__1_relaxed.cif,-0.21794823,Pr2Ho7Er2In_gen_6873_relaxed__1,8.375,4.151430476353903
CrystalLLM-no-sg,formula_NdHoAu2_gen_3643_relaxed__1_relaxed.cif,-0.00031981245,-0.3868900507903544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHoAu2_gen_3643_relaxed__1_relaxed.cif,-0.83498836,NdHoAu2_gen_3643_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NdOsO6_gen_3655_relaxed__1_relaxed.cif,-0.0017219521,-28.64945273910296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdOsO6_gen_3655_relaxed__1_relaxed.cif,-0.023593768,NdOsO6_gen_3655_relaxed__1,5.142857142857143,7.698396334461418
CrystalLLM-no-sg,formula_Pr2Ni3Sn4Pt_gen_9899_relaxed__1_relaxed.cif,0.000477463,-1.6583755107702816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ni3Sn4Pt_gen_9899_relaxed__1_relaxed.cif,-0.5584812,Pr2Ni3Sn4Pt_gen_9899_relaxed__1,6.8,5.1146847410177685
CrystalLLM-no-sg,formula_Nd3Hg2Pb_gen_9810_relaxed__1_relaxed.cif,-0.00039403886,-1.727500531256169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Hg2Pb_gen_9810_relaxed__1_relaxed.cif,-0.50780904,Nd3Hg2Pb_gen_9810_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_NaHgF4_gen_9800_relaxed__1_relaxed.cif,1.0027661,-2.4074877495399574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaHgF4_gen_9800_relaxed__1_relaxed.cif,-1.9729463,NaHgF4_gen_9800_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_NdHoTlGa_gen_3932_relaxed__1_relaxed.cif,-0.0007873401,-2.208731395841922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHoTlGa_gen_3932_relaxed__1_relaxed.cif,-0.38156998,NdHoTlGa_gen_3932_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NdTl3W2O9_gen_10576_relaxed__1_relaxed.cif,0.99808717,-4.572678208753016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTl3W2O9_gen_10576_relaxed__1_relaxed.cif,-2.145607,NdTl3W2O9_gen_10576_relaxed__1,4.0,4.1952353926806065
CrystalLLM-no-sg,formula_NdSb2Rh_gen_950_relaxed__1_relaxed.cif,-0.00053402036,-6.096231026513926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSb2Rh_gen_950_relaxed__1_relaxed.cif,-0.9275615,NdSb2Rh_gen_950_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Nd4(TmTe)3_gen_2881_relaxed__1_relaxed.cif,0.00064935535,-0.034759219842572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4(TmTe)3_gen_2881_relaxed__1_relaxed.cif,-1.2290351,Nd4(TmTe)3_gen_2881_relaxed__1,5.818181818181818,1.7999081702930302
CrystalLLM-no-sg,formula_NaTlCrS4_gen_5752_relaxed__1_relaxed.cif,0.0016757622,-1.2435652533175634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTlCrS4_gen_5752_relaxed__1_relaxed.cif,-0.85651934,NaTlCrS4_gen_5752_relaxed__1,3.7142857142857144,1.5779087167410373
CrystalLLM-no-sg,formula_Nd2Tl3CrSe6_gen_2023_relaxed__1_relaxed.cif,-0.001652848,-1.7414541244846136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Tl3CrSe6_gen_2023_relaxed__1_relaxed.cif,-1.0530118,Nd2Tl3CrSe6_gen_2023_relaxed__1,2.4,1.019803902718557
CrystalLLM-no-sg,formula_NaIn2Ag2HgF12_gen_870_relaxed__1_relaxed.cif,-0.0013733655,-0.0897742688016455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaIn2Ag2HgF12_gen_870_relaxed__1_relaxed.cif,-1.8267616,NaIn2Ag2HgF12_gen_870_relaxed__1,2.3,1.6155494421403513
CrystalLLM-no-sg,formula_NaF_gen_702_relaxed__1_relaxed.cif,0.99867713,-1.5678438630323754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaF_gen_702_relaxed__1_relaxed.cif,-2.7900963,NaF_gen_702_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nd8Hg2Au_gen_51_relaxed__1_relaxed.cif,-0.0005770363,-1.2483913974247698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd8Hg2Au_gen_51_relaxed__1_relaxed.cif,-0.21102272,Nd8Hg2Au_gen_51_relaxed__1,4.8,3.762977544445356
CrystalLLM-no-sg,formula_Pr2TeN_gen_4653_relaxed__1_relaxed.cif,0.99959075,-0.0359814794055866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2TeN_gen_4653_relaxed__1_relaxed.cif,-1.5650434,Pr2TeN_gen_4653_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_NaLi2Mg_gen_3119_relaxed__1_relaxed.cif,-0.0027623102,-4.2427769299052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2Mg_gen_3119_relaxed__1_relaxed.cif,0.09821665,NaLi2Mg_gen_3119_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_NaTl2Au_gen_8449_relaxed__1_relaxed.cif,-0.00064147264,-1.094493936749306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2Au_gen_8449_relaxed__1_relaxed.cif,-0.076085016,NaTl2Au_gen_8449_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_NaSr3Pd_gen_10847_relaxed__1_relaxed.cif,-0.0016006902,-4.075360515321287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr3Pd_gen_10847_relaxed__1_relaxed.cif,-0.20989221,NaSr3Pd_gen_10847_relaxed__1,7.6,2.576819745345025
CrystalLLM-no-sg,formula_Nb3Cr_gen_10075_relaxed__1_relaxed.cif,0.0033513904,-3.5301647845184863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb3Cr_gen_10075_relaxed__1_relaxed.cif,0.15203685,Nb3Cr_gen_10075_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NiIr2Pt_gen_3898_relaxed__1_relaxed.cif,-0.0012288205,-9.748286994854586e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiIr2Pt_gen_3898_relaxed__1_relaxed.cif,0.016597152,NiIr2Pt_gen_3898_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaSr3_gen_5818_relaxed__1_relaxed.cif,-0.0020556822,-7.423358504158539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr3_gen_5818_relaxed__1_relaxed.cif,-0.02813612,NaSr3_gen_5818_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaSi2NiIr_gen_11063_relaxed__1_relaxed.cif,0.0070820414,-0.0801783979809627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSi2NiIr_gen_11063_relaxed__1_relaxed.cif,-1.1236343,NaSi2NiIr_gen_11063_relaxed__1,2.8,1.8330302779823362
CrystalLLM-no-sg,formula_NaPd2Pb_gen_11589_relaxed__1_relaxed.cif,-0.0011222176,-1.0891529971516722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPd2Pb_gen_11589_relaxed__1_relaxed.cif,-0.21266356,NaPd2Pb_gen_11589_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_NdEr2Sc_gen_11192_relaxed__1_relaxed.cif,-0.0010876209,-2.7201243653596494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdEr2Sc_gen_11192_relaxed__1_relaxed.cif,0.98086023,NdEr2Sc_gen_11192_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nb4Sn3O3F_gen_8714_relaxed__1_relaxed.cif,-0.0010034367,-8.221645515904465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb4Sn3O3F_gen_8714_relaxed__1_relaxed.cif,-1.2174534,Nb4Sn3O3F_gen_8714_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Ni5Pd11Pt4_gen_922_relaxed__1_relaxed.cif,-0.00038273633,-2.2066509875169684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni5Pd11Pt4_gen_922_relaxed__1_relaxed.cif,0.064974904,Ni5Pd11Pt4_gen_922_relaxed__1,8.75,2.5860201081971503
CrystalLLM-no-sg,formula_Nd4PtSe3_gen_6952_relaxed__1_relaxed.cif,-0.00055089593,5.930092627263653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4PtSe3_gen_6952_relaxed__1_relaxed.cif,-1.8528848,Nd4PtSe3_gen_6952_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaSr(AlSn)2_gen_8986_relaxed__1_relaxed.cif,6.835535e-05,-9.198243060300485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr(AlSn)2_gen_8986_relaxed__1_relaxed.cif,-0.30091083,NaSr(AlSn)2_gen_8986_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_NbMo2W_gen_1175_relaxed__1_relaxed.cif,6.950274e-05,-5.055674985698659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbMo2W_gen_1175_relaxed__1_relaxed.cif,0.17199504,NbMo2W_gen_1175_relaxed__1,5.5,1.118033988749895
CrystalLLM-no-sg,formula_NaCa8_gen_11961_relaxed__1_relaxed.cif,0.00038853288,-4.153766198114584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCa8_gen_11961_relaxed__1_relaxed.cif,0.05245766,NaCa8_gen_11961_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_NaSmHg6_gen_794_relaxed__1_relaxed.cif,-0.0023492873,-1.0234407667218663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSmHg6_gen_794_relaxed__1_relaxed.cif,-0.25987,NaSmHg6_gen_794_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaErB2Se5_gen_903_relaxed__1_relaxed.cif,0.9995128,-0.1771791000493712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaErB2Se5_gen_903_relaxed__1_relaxed.cif,-0.9726608,NaErB2Se5_gen_903_relaxed__1,2.2,1.8330302779823362
CrystalLLM-no-sg,formula_NaCe2S3_gen_375_relaxed__1_relaxed.cif,-0.0010258034,-1.3289409616186366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCe2S3_gen_375_relaxed__1_relaxed.cif,-2.1023731,NaCe2S3_gen_375_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd2Sm3Tl_gen_10022_relaxed__1_relaxed.cif,0.00060818717,-0.902772897614026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sm3Tl_gen_10022_relaxed__1_relaxed.cif,-0.09956409,Nd2Sm3Tl_gen_10022_relaxed__1,7.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_NaSbS2_gen_10428_relaxed__1_relaxed.cif,0.99877954,-0.7246301851309377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSbS2_gen_10428_relaxed__1_relaxed.cif,-1.0128179,NaSbS2_gen_10428_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Nd(GePd)2_gen_7946_relaxed__1_relaxed.cif,0.00080973655,-8.510301733605075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(GePd)2_gen_7946_relaxed__1_relaxed.cif,-0.8212948,Nd(GePd)2_gen_7946_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_NbInAu4_gen_8328_relaxed__1_relaxed.cif,0.00049144775,-2.5388683131351297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbInAu4_gen_8328_relaxed__1_relaxed.cif,0.27414265,NbInAu4_gen_8328_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_Nb2Ir2C_gen_815_relaxed__1_relaxed.cif,-3.6358833e-05,-1.1955740157595322e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2Ir2C_gen_815_relaxed__1_relaxed.cif,-0.4190726,Nb2Ir2C_gen_815_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_NdBe2Si3_gen_11833_relaxed__1_relaxed.cif,-0.00060959905,-0.107464501802053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdBe2Si3_gen_11833_relaxed__1_relaxed.cif,-0.30532888,NdBe2Si3_gen_11833_relaxed__1,4.666666666666667,3.590109871423003
CrystalLLM-no-sg,formula_NbFeNi4_gen_3477_relaxed__1_relaxed.cif,0.0007601157,-3.5422412878184155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbFeNi4_gen_3477_relaxed__1_relaxed.cif,-0.012824699,NbFeNi4_gen_3477_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_NaCu2(AgSb)2_gen_11423_relaxed__1_relaxed.cif,0.0021972954,-5.311476869741032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCu2(AgSb)2_gen_11423_relaxed__1_relaxed.cif,-0.2072853,NaCu2(AgSb)2_gen_11423_relaxed__1,2.5714285714285716,3.8491981672307096
CrystalLLM-no-sg,formula_NdZnGa_gen_5311_relaxed__1_relaxed.cif,-0.0008673519,-1.233765631098123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdZnGa_gen_5311_relaxed__1_relaxed.cif,-0.559075,NdZnGa_gen_5311_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Pr2Ru2N7_gen_3024_relaxed__1_relaxed.cif,0.00038820133,-4.12481749906054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ru2N7_gen_3024_relaxed__1_relaxed.cif,-0.39277428,Pr2Ru2N7_gen_3024_relaxed__1,2.0,1.2060453783110545
CrystalLLM-no-sg,formula_NaAs2Cl7_gen_1826_relaxed__1_relaxed.cif,0.99978876,-2.27803298103432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAs2Cl7_gen_1826_relaxed__1_relaxed.cif,-1.301609,NaAs2Cl7_gen_1826_relaxed__1,1.8888888888888888,1.286204100310025
CrystalLLM-no-sg,formula_NaSm(DySe2)2_gen_1566_relaxed__1_relaxed.cif,0.999604,-6.807486723440226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSm(DySe2)2_gen_1566_relaxed__1_relaxed.cif,-1.909313,NaSm(DySe2)2_gen_1566_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_Pr13Cu6Ru_gen_5130_relaxed__1_relaxed.cif,0.00025876611,-0.9762843808856392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr13Cu6Ru_gen_5130_relaxed__1_relaxed.cif,-0.14496568,Pr13Cu6Ru_gen_5130_relaxed__1,6.0,2.0816659994661326
CrystalLLM-no-sg,formula_NdTmMo5Se8_gen_392_relaxed__1_relaxed.cif,0.80621135,-0.1523754367746286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTmMo5Se8_gen_392_relaxed__1_relaxed.cif,-0.8069705,NdTmMo5Se8_gen_392_relaxed__1,2.25,1.3616778865306827
CrystalLLM-no-sg,formula_Nb2Si2Rh_gen_10298_relaxed__1_relaxed.cif,0.0017713234,-2.4843354607446604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2Si2Rh_gen_10298_relaxed__1_relaxed.cif,0.00626494,Nb2Si2Rh_gen_10298_relaxed__1,5.6,1.3564659966250536
CrystalLLM-no-sg,formula_Pr2BeIn_gen_6291_relaxed__1_relaxed.cif,-0.00089892745,-2.031366334540044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2BeIn_gen_6291_relaxed__1_relaxed.cif,-0.21449438,Pr2BeIn_gen_6291_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Nd3TlIr_gen_6823_relaxed__1_relaxed.cif,0.00052724034,-0.8781359851328674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3TlIr_gen_6823_relaxed__1_relaxed.cif,-0.5108652,Nd3TlIr_gen_6823_relaxed__1,4.0,2.5298221281347035
CrystalLLM-no-sg,formula_Nd2LuIn_gen_3002_relaxed__1_relaxed.cif,0.0005246997,-0.4479002876881784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2LuIn_gen_3002_relaxed__1_relaxed.cif,-0.22639352,Nd2LuIn_gen_3002_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NaTl2Hg2Se5_gen_1127_relaxed__1_relaxed.cif,0.99716854,-1.847833199639452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2Hg2Se5_gen_1127_relaxed__1_relaxed.cif,-0.47931018,NaTl2Hg2Se5_gen_1127_relaxed__1,2.888888888888889,1.0999438818457405
CrystalLLM-no-sg,formula_Nd4SiNiBr2_gen_10077_relaxed__1_relaxed.cif,-0.0011325069,-1.566586664862086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4SiNiBr2_gen_10077_relaxed__1_relaxed.cif,-1.232614,Nd4SiNiBr2_gen_10077_relaxed__1,3.8333333333333335,2.034425935955617
CrystalLLM-no-sg,formula_Pr2SbAs3Rh4_gen_7693_relaxed__1_relaxed.cif,-0.00088625774,-1.51426606124597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SbAs3Rh4_gen_7693_relaxed__1_relaxed.cif,-0.93560135,Pr2SbAs3Rh4_gen_7693_relaxed__1,4.75,0.82915619758885
CrystalLLM-no-sg,formula_NdAl2Ni_gen_1728_relaxed__1_relaxed.cif,-0.00021134317,-1.0831432835610056e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdAl2Ni_gen_1728_relaxed__1_relaxed.cif,-0.514297,NdAl2Ni_gen_1728_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_NiO_gen_2120_relaxed__1_relaxed.cif,-0.00039021298,-0.6541412448666513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiO_gen_2120_relaxed__1_relaxed.cif,-0.70656705,NiO_gen_2120_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Pr2Nd3ScSe6_gen_1059_relaxed__1_relaxed.cif,-0.0003495291,-1.0822435422049217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Nd3ScSe6_gen_1059_relaxed__1_relaxed.cif,-2.0494773,Pr2Nd3ScSe6_gen_1059_relaxed__1,4.666666666666667,0.6236095644623235
CrystalLLM-no-sg,formula_NdRh3_gen_1029_relaxed__1_relaxed.cif,-0.0016472228,-5.205029542371861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdRh3_gen_1029_relaxed__1_relaxed.cif,-0.40137476,NdRh3_gen_1029_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr2NdSm_gen_7910_relaxed__1_relaxed.cif,-0.00054998696,-0.6204592895213557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2NdSm_gen_7910_relaxed__1_relaxed.cif,0.05613382,Pr2NdSm_gen_7910_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_P12SeI3_gen_8760_relaxed__1_relaxed.cif,1.0007905,-0.5285428929229427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_P12SeI3_gen_8760_relaxed__1_relaxed.cif,0.118385345,P12SeI3_gen_8760_relaxed__1,3.375,2.1758618981911515
CrystalLLM-no-sg,formula_NaYOF2_gen_11661_relaxed__1_relaxed.cif,0.9996196,-0.4286354977563943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaYOF2_gen_11661_relaxed__1_relaxed.cif,-3.6443698,NaYOF2_gen_11661_relaxed__1,3.2,2.039607805437114
CrystalLLM-no-sg,formula_NaGa4Au15_gen_8854_relaxed__1_relaxed.cif,0.0004924163,-1.94851766434764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGa4Au15_gen_8854_relaxed__1_relaxed.cif,-0.08335532,NaGa4Au15_gen_8854_relaxed__1,5.157894736842105,2.641035640061974
CrystalLLM-no-sg,formula_NaCaSnHg_gen_9409_relaxed__1_relaxed.cif,-0.002005551,-3.2788677952263248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCaSnHg_gen_9409_relaxed__1_relaxed.cif,-0.4047122,NaCaSnHg_gen_9409_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Ni3PdN_gen_5542_relaxed__1_relaxed.cif,0.0005941093,1.689641097829655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni3PdN_gen_5542_relaxed__1_relaxed.cif,-0.07684298,Ni3PdN_gen_5542_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Nd3RuBr2_gen_10632_relaxed__1_relaxed.cif,0.000104587525,-1.396469330119065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3RuBr2_gen_10632_relaxed__1_relaxed.cif,-1.2162759,Nd3RuBr2_gen_10632_relaxed__1,3.3333333333333335,1.4907119849998596
CrystalLLM-no-sg,formula_Nd2Y3Tm2_gen_4249_relaxed__1_relaxed.cif,-0.00019741431,-2.309020196894496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Y3Tm2_gen_4249_relaxed__1_relaxed.cif,0.6608238,Nd2Y3Tm2_gen_4249_relaxed__1,4.0,2.2677868380553634
CrystalLLM-no-sg,formula_NaCaInHg_gen_8558_relaxed__1_relaxed.cif,-0.0013369173,-1.639673922075265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCaInHg_gen_8558_relaxed__1_relaxed.cif,0.17097747,NaCaInHg_gen_8558_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_NaTiSn2_gen_3677_relaxed__1_relaxed.cif,-0.00019193813,-1.8318589828778733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTiSn2_gen_3677_relaxed__1_relaxed.cif,-0.28537497,NaTiSn2_gen_3677_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_P3H3IO13_gen_48_relaxed__1_relaxed.cif,0.9993088,-0.8108072686190847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_P3H3IO13_gen_48_relaxed__1_relaxed.cif,-1.4690908,P3H3IO13_gen_48_relaxed__1,1.3125,0.6817945071647321
CrystalLLM-no-sg,formula_Nd2RuBr_gen_1359_relaxed__1_relaxed.cif,-0.00047329813,-2.5693478241322767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2RuBr_gen_1359_relaxed__1_relaxed.cif,-0.9841151,Nd2RuBr_gen_1359_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Nd2TlSi2_gen_5281_relaxed__1_relaxed.cif,0.0009591058,-1.1825136679105689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2TlSi2_gen_5281_relaxed__1_relaxed.cif,-0.6126065,Nd2TlSi2_gen_5281_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_NiRuRh2_gen_9031_relaxed__1_relaxed.cif,-0.00030620024,-5.167911283919781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiRuRh2_gen_9031_relaxed__1_relaxed.cif,0.4034448,NiRuRh2_gen_9031_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Nb3(GeH)2_gen_11628_relaxed__1_relaxed.cif,-0.00059939176,-0.0499834121617183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb3(GeH)2_gen_11628_relaxed__1_relaxed.cif,-0.30377483,Nb3(GeH)2_gen_11628_relaxed__1,5.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Nd2ZnPd_gen_5094_relaxed__1_relaxed.cif,-0.00021540746,-1.0392705762503998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2ZnPd_gen_5094_relaxed__1_relaxed.cif,-0.52649415,Nd2ZnPd_gen_5094_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ni(Sn3Pt)2_gen_7927_relaxed__1_relaxed.cif,0.00034064054,-4.224577354335661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni(Sn3Pt)2_gen_7927_relaxed__1_relaxed.cif,-0.070463106,Ni(Sn3Pt)2_gen_7927_relaxed__1,1.7777777777777777,0.9162456945817024
CrystalLLM-no-sg,formula_NbNiIr_gen_8456_relaxed__1_relaxed.cif,-5.6654215e-05,-1.9443426869182097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbNiIr_gen_8456_relaxed__1_relaxed.cif,-0.3182838,NbNiIr_gen_8456_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_NaSc2RhO4_gen_10365_relaxed__1_relaxed.cif,0.9994037,-3.4848135909766103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSc2RhO4_gen_10365_relaxed__1_relaxed.cif,-2.6809576,NaSc2RhO4_gen_10365_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_Pr2NdAg_gen_4652_relaxed__1_relaxed.cif,-0.0001905337,-8.389601378068253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2NdAg_gen_4652_relaxed__1_relaxed.cif,-0.14424168,Pr2NdAg_gen_4652_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_NaGa_gen_3872_relaxed__1_relaxed.cif,-0.0016659722,-0.0221363474522646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGa_gen_3872_relaxed__1_relaxed.cif,-0.18531024,NaGa_gen_3872_relaxed__1,4.6923076923076925,1.7709022204955904
CrystalLLM-no-sg,formula_NdTlCd_gen_6140_relaxed__1_relaxed.cif,0.00026119128,-1.4283692518041493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTlCd_gen_6140_relaxed__1_relaxed.cif,-0.36421642,NdTlCd_gen_6140_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_NaBi_gen_11933_relaxed__1_relaxed.cif,-0.0055028424,-4.727527770566595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaBi_gen_11933_relaxed__1_relaxed.cif,-0.29059613,NaBi_gen_11933_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd3DyHoEr_gen_3210_relaxed__1_relaxed.cif,-0.00018912181,-1.8130140256374088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3DyHoEr_gen_3210_relaxed__1_relaxed.cif,0.80577266,Nd3DyHoEr_gen_3210_relaxed__1,2.0,1.5491933384829668
CrystalLLM-no-sg,formula_Nd2Zn5Ni4_gen_3409_relaxed__1_relaxed.cif,-0.0002114512,-1.050324364071332e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Zn5Ni4_gen_3409_relaxed__1_relaxed.cif,-0.38059688,Nd2Zn5Ni4_gen_3409_relaxed__1,6.181818181818182,1.192261549873091
CrystalLLM-no-sg,formula_NbNiRuW_gen_11693_relaxed__1_relaxed.cif,0.00039982423,-3.698860829657436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbNiRuW_gen_11693_relaxed__1_relaxed.cif,0.1427089,NbNiRuW_gen_11693_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Pr2Be2B3_gen_10073_relaxed__1_relaxed.cif,-0.000984598,-2.59279278523879e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Be2B3_gen_10073_relaxed__1_relaxed.cif,-0.4108452,Pr2Be2B3_gen_10073_relaxed__1,3.2,2.039607805437114
CrystalLLM-no-sg,formula_NbRuSe4_gen_1057_relaxed__1_relaxed.cif,0.0014331974,-3.9473863769112287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbRuSe4_gen_1057_relaxed__1_relaxed.cif,-0.24650666,NbRuSe4_gen_1057_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Pr2In3Ag7_gen_4963_relaxed__1_relaxed.cif,-0.0004083924,-2.321823513325856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2In3Ag7_gen_4963_relaxed__1_relaxed.cif,-0.22581625,Pr2In3Ag7_gen_4963_relaxed__1,2.909090909090909,1.2398346997259868
CrystalLLM-no-sg,formula_PdCl2_gen_10081_relaxed__1_relaxed.cif,0.0022432655,-1.1804025393960371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PdCl2_gen_10081_relaxed__1_relaxed.cif,-0.75839543,PdCl2_gen_10081_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_NaTlRh2C_gen_3832_relaxed__1_relaxed.cif,-0.001261577,-9.997262157631823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTlRh2C_gen_3832_relaxed__1_relaxed.cif,0.9753133,NaTlRh2C_gen_3832_relaxed__1,5.714285714285714,1.979486637221574
CrystalLLM-no-sg,formula_NiOsF6_gen_2439_relaxed__1_relaxed.cif,0.9981135,-1.305006817591554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiOsF6_gen_2439_relaxed__1_relaxed.cif,-2.058227,NiOsF6_gen_2439_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_NaIn5Sn3Pb10_gen_4759_relaxed__1_relaxed.cif,-0.0009282008,-0.0155097062004521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaIn5Sn3Pb10_gen_4759_relaxed__1_relaxed.cif,-0.052482188,NaIn5Sn3Pb10_gen_4759_relaxed__1,7.642857142857143,1.493181782883348
CrystalLLM-no-sg,formula_NdSm2Ho_gen_1370_relaxed__1_relaxed.cif,-0.0004551448,-0.9961368210078722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm2Ho_gen_1370_relaxed__1_relaxed.cif,1.1245369,NdSm2Ho_gen_1370_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Ni4(PtRh)5_gen_11533_relaxed__1_relaxed.cif,-0.00035139173,-0.9661011123284546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni4(PtRh)5_gen_11533_relaxed__1_relaxed.cif,-0.01630798,Ni4(PtRh)5_gen_11533_relaxed__1,10.444444444444445,2.910177967490843
CrystalLLM-no-sg,formula_Nd(GaRu)2_gen_7678_relaxed__1_relaxed.cif,-0.0014766157,-0.2430515147985627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(GaRu)2_gen_7678_relaxed__1_relaxed.cif,-0.45546693,Nd(GaRu)2_gen_7678_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_Nd2Ni4SnSb3_gen_8958_relaxed__1_relaxed.cif,-0.0007580742,-2.0417100794943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ni4SnSb3_gen_8958_relaxed__1_relaxed.cif,-0.6705607,Nd2Ni4SnSb3_gen_8958_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Nd8CuAu3I4_gen_10531_relaxed__1_relaxed.cif,-0.00023315102,-0.7014652195661347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd8CuAu3I4_gen_10531_relaxed__1_relaxed.cif,-0.9935323,Nd8CuAu3I4_gen_10531_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nd2PdAu_gen_8741_relaxed__1_relaxed.cif,-8.9518726e-05,-0.7765495163105189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2PdAu_gen_8741_relaxed__1_relaxed.cif,-0.7626549,Nd2PdAu_gen_8741_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NdY3Sb2N_gen_468_relaxed__1_relaxed.cif,-0.0012205392,-1.766818134479451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY3Sb2N_gen_468_relaxed__1_relaxed.cif,-1.1632894,NdY3Sb2N_gen_468_relaxed__1,3.4285714285714284,2.2587697572631282
CrystalLLM-no-sg,formula_NiSN_gen_11386_relaxed__1_relaxed.cif,0.0013338588,-0.4418664446667241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiSN_gen_11386_relaxed__1_relaxed.cif,0.45888636,NiSN_gen_11386_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Nd3ErIn2_gen_11650_relaxed__1_relaxed.cif,0.00017688423,-1.306197665562859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3ErIn2_gen_11650_relaxed__1_relaxed.cif,-0.31107843,Nd3ErIn2_gen_11650_relaxed__1,8.0,4.123105625617661
CrystalLLM-no-sg,formula_Pr2TiSi2_gen_9221_relaxed__1_relaxed.cif,-0.00015120953,-1.434644468174207e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2TiSi2_gen_9221_relaxed__1_relaxed.cif,-0.63664776,Pr2TiSi2_gen_9221_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Pr2Er3Mg_gen_6600_relaxed__1_relaxed.cif,-0.0011158697,-4.002691743909331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Er3Mg_gen_6600_relaxed__1_relaxed.cif,1.1247354,Pr2Er3Mg_gen_6600_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Nd3Sm_gen_1014_relaxed__1_relaxed.cif,-0.00031822175,-0.2724669383455997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Sm_gen_1014_relaxed__1_relaxed.cif,0.0156852,Nd3Sm_gen_1014_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd2OsI_gen_2088_relaxed__1_relaxed.cif,-0.00017552823,-0.5651906134657734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2OsI_gen_2088_relaxed__1_relaxed.cif,-0.6975504,Nd2OsI_gen_2088_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Pr2Ga3Pd4Pb_gen_9525_relaxed__1_relaxed.cif,-0.00084080175,-1.6664826152018546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ga3Pd4Pb_gen_9525_relaxed__1_relaxed.cif,-0.7050574,Pr2Ga3Pd4Pb_gen_9525_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_NaZn2O3_gen_2254_relaxed__1_relaxed.cif,0.9992176,-5.87755648544743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZn2O3_gen_2254_relaxed__1_relaxed.cif,-1.4838195,NaZn2O3_gen_2254_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-no-sg,formula_Nd2InAg6_gen_6282_relaxed__1_relaxed.cif,-0.00047219545,-1.8092545698240887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2InAg6_gen_6282_relaxed__1_relaxed.cif,0.054707468,Nd2InAg6_gen_6282_relaxed__1,6.333333333333333,0.9428090415820634
CrystalLLM-no-sg,formula_NaSrInAu_gen_3329_relaxed__1_relaxed.cif,-0.0016815104,-1.7027108660008494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSrInAu_gen_3329_relaxed__1_relaxed.cif,-0.38458598,NaSrInAu_gen_3329_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_NaPbAu2_gen_9905_relaxed__1_relaxed.cif,-0.00070394203,-1.871256014370526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPbAu2_gen_9905_relaxed__1_relaxed.cif,-0.02865617,NaPbAu2_gen_9905_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_NdHgRh_gen_2714_relaxed__1_relaxed.cif,-0.0015730299,-1.4019502283539402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHgRh_gen_2714_relaxed__1_relaxed.cif,-0.5191844,NdHgRh_gen_2714_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Nd2Sm2GaPt5_gen_10878_relaxed__1_relaxed.cif,-0.0010011345,-2.2629110472127256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sm2GaPt5_gen_10878_relaxed__1_relaxed.cif,-0.8486209,Nd2Sm2GaPt5_gen_10878_relaxed__1,3.6666666666666665,2.357022603955159
CrystalLLM-no-sg,formula_Nd2Ho4MgSc_gen_6782_relaxed__1_relaxed.cif,-0.0005463399,-1.1266618206516563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ho4MgSc_gen_6782_relaxed__1_relaxed.cif,-0.019479945,Nd2Ho4MgSc_gen_6782_relaxed__1,9.555555555555555,4.57313680605704
CrystalLLM-no-sg,formula_Pd4PbAu_gen_5466_relaxed__1_relaxed.cif,-0.0006420687,-1.2717006180829182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd4PbAu_gen_5466_relaxed__1_relaxed.cif,-0.1491217,Pd4PbAu_gen_5466_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_NiBi4Au_gen_1218_relaxed__1_relaxed.cif,-0.00016644597,-1.6721681706931426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiBi4Au_gen_1218_relaxed__1_relaxed.cif,-0.0048354864,NiBi4Au_gen_1218_relaxed__1,7.333333333333333,2.7487370837451075
CrystalLLM-no-sg,formula_NdHo_gen_9943_relaxed__1_relaxed.cif,-0.0011143126,-2.55217413059673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHo_gen_9943_relaxed__1_relaxed.cif,0.882995,NdHo_gen_9943_relaxed__1,4.444444444444445,1.257078722109418
CrystalLLM-no-sg,formula_Pr2AlGa_gen_10546_relaxed__1_relaxed.cif,-0.0009937324,-1.0721526794783394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2AlGa_gen_10546_relaxed__1_relaxed.cif,-0.43948337,Pr2AlGa_gen_10546_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_P3Au_gen_4021_relaxed__1_relaxed.cif,0.0013348088,-5.222190232553654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_P3Au_gen_4021_relaxed__1_relaxed.cif,0.35779664,P3Au_gen_4021_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd2Sm7TmSc2_gen_6302_relaxed__1_relaxed.cif,-0.001027137,-1.5446602980359985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sm7TmSc2_gen_6302_relaxed__1_relaxed.cif,0.099954754,Nd2Sm7TmSc2_gen_6302_relaxed__1,7.666666666666667,3.39934634239519
CrystalLLM-no-sg,formula_Nd3TmMg2_gen_4377_relaxed__1_relaxed.cif,9.1940165e-06,-2.409754407615511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3TmMg2_gen_4377_relaxed__1_relaxed.cif,0.41908953,Nd3TmMg2_gen_4377_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_NbRh3_gen_6498_relaxed__1_relaxed.cif,-0.0019029155,-8.824681522810233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbRh3_gen_6498_relaxed__1_relaxed.cif,-0.48758784,NbRh3_gen_6498_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_PdPt2Au_gen_3607_relaxed__1_relaxed.cif,-0.00038727373,-2.02003157413485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PdPt2Au_gen_3607_relaxed__1_relaxed.cif,0.17579162,PdPt2Au_gen_3607_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_NaH3F4_gen_8380_relaxed__1_relaxed.cif,0.99924314,-49.57110750328855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaH3F4_gen_8380_relaxed__1_relaxed.cif,-1.1925031,NaH3F4_gen_8380_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_OsO4_gen_8864_relaxed__1_relaxed.cif,-0.0011682138,-6.561936978653585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_OsO4_gen_8864_relaxed__1_relaxed.cif,-0.0036414117,OsO4_gen_8864_relaxed__1,1.7777777777777777,2.199887763691481
CrystalLLM-no-sg,formula_Pr2CdFe2_gen_1228_relaxed__1_relaxed.cif,-0.0012983717,-2.80711600150651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CdFe2_gen_1228_relaxed__1_relaxed.cif,0.2770781,Pr2CdFe2_gen_1228_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_NdInIr_gen_7859_relaxed__1_relaxed.cif,0.0012271628,-4.825966237938165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdInIr_gen_7859_relaxed__1_relaxed.cif,-0.6450896,NdInIr_gen_7859_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaPb2Au_gen_6473_relaxed__1_relaxed.cif,-0.0019037649,-0.8746211008011349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPb2Au_gen_6473_relaxed__1_relaxed.cif,-0.20523116,NaPb2Au_gen_6473_relaxed__1,2.5,1.6583123951777
CrystalLLM-no-sg,formula_Nb4Fe3CuB8_gen_8496_relaxed__1_relaxed.cif,-1.8496066e-05,-4.606746128986635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb4Fe3CuB8_gen_8496_relaxed__1_relaxed.cif,-0.56592405,Nb4Fe3CuB8_gen_8496_relaxed__1,2.6666666666666665,2.1499353995462798
CrystalLLM-no-sg,formula_NaIn3_gen_3108_relaxed__1_relaxed.cif,-0.0030049458,-7.06295295827001e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaIn3_gen_3108_relaxed__1_relaxed.cif,-0.10470331,NaIn3_gen_3108_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaLaTlIn_gen_4725_relaxed__1_relaxed.cif,-0.0010067038,-2.078443229011868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLaTlIn_gen_4725_relaxed__1_relaxed.cif,-0.06042561,NaLaTlIn_gen_4725_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaNdCd2_gen_11176_relaxed__1_relaxed.cif,-0.0024455413,-2.647135560172716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaNdCd2_gen_11176_relaxed__1_relaxed.cif,0.3288523,NaNdCd2_gen_11176_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Pr2Ag3Sn_gen_3574_relaxed__1_relaxed.cif,3.394857e-05,-0.8994277619796508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ag3Sn_gen_3574_relaxed__1_relaxed.cif,-0.43398958,Pr2Ag3Sn_gen_3574_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Pr2ZnPt5_gen_7602_relaxed__1_relaxed.cif,-0.00026784092,-1.9189685419478144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2ZnPt5_gen_7602_relaxed__1_relaxed.cif,-0.73636234,Pr2ZnPt5_gen_7602_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_Nd4Sm3_gen_6337_relaxed__1_relaxed.cif,-0.0005867146,-2.4911326884543583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Sm3_gen_6337_relaxed__1_relaxed.cif,1.9385257,Nd4Sm3_gen_6337_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Pr2RhI_gen_5806_relaxed__1_relaxed.cif,-0.00032432377,-7.876262786922702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2RhI_gen_5806_relaxed__1_relaxed.cif,-1.0256412,Pr2RhI_gen_5806_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_NdBeRh2N_gen_8485_relaxed__1_relaxed.cif,-0.0008173026,-9.57844579048027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdBeRh2N_gen_8485_relaxed__1_relaxed.cif,-0.41242626,NdBeRh2N_gen_8485_relaxed__1,3.4285714285714284,2.060315014550851
CrystalLLM-no-sg,formula_NbI7_gen_3337_relaxed__1_relaxed.cif,1.0013417,-0.1256530446065134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbI7_gen_3337_relaxed__1_relaxed.cif,-0.5543941,NbI7_gen_3337_relaxed__1,1.5555555555555556,1.257078722109418
CrystalLLM-no-sg,formula_NaTa2N3_gen_2558_relaxed__1_relaxed.cif,-0.0008736253,-7.095376341886413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTa2N3_gen_2558_relaxed__1_relaxed.cif,-0.38853484,NaTa2N3_gen_2558_relaxed__1,2.3333333333333335,2.5603819159562025
CrystalLLM-no-sg,formula_NbV5O14_gen_11637_relaxed__1_relaxed.cif,1.0008432,-0.2311003099423693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbV5O14_gen_11637_relaxed__1_relaxed.cif,-2.545859,NbV5O14_gen_11637_relaxed__1,2.611111111111111,1.5683993570547894
CrystalLLM-no-sg,formula_NaCd4Bi5_gen_868_relaxed__1_relaxed.cif,-0.0027042255,-1.2472852339895364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd4Bi5_gen_868_relaxed__1_relaxed.cif,-0.08313212,NaCd4Bi5_gen_868_relaxed__1,4.444444444444445,3.1661792997277796
CrystalLLM-no-sg,formula_NaTbHg2_gen_10306_relaxed__1_relaxed.cif,-0.0029627606,-4.4002130183759584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTbHg2_gen_10306_relaxed__1_relaxed.cif,-0.40664345,NaTbHg2_gen_10306_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nd4HI7_gen_8922_relaxed__1_relaxed.cif,-0.0009948649,-0.0372272964850112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4HI7_gen_8922_relaxed__1_relaxed.cif,-1.2576305,Nd4HI7_gen_8922_relaxed__1,3.090909090909091,1.729663417312768
CrystalLLM-no-sg,formula_NaCa3Cu_gen_11733_relaxed__1_relaxed.cif,-0.000491634,-1.3047251059118064e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCa3Cu_gen_11733_relaxed__1_relaxed.cif,-0.00546667,NaCa3Cu_gen_11733_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_NaSrCdHg_gen_5_relaxed__1_relaxed.cif,-0.001108095,-0.575385348713901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSrCdHg_gen_5_relaxed__1_relaxed.cif,-0.36096996,NaSrCdHg_gen_5_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_NdDy6Ho2P7_gen_4718_relaxed__1_relaxed.cif,-0.0013137795,-2.059045036808558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy6Ho2P7_gen_4718_relaxed__1_relaxed.cif,-1.4685582,NdDy6Ho2P7_gen_4718_relaxed__1,4.923076923076923,1.817078740156572
CrystalLLM-no-sg,formula_NaHg2Pd_gen_6803_relaxed__1_relaxed.cif,-0.0015163869,-0.712991349986239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaHg2Pd_gen_6803_relaxed__1_relaxed.cif,-0.29542047,NaHg2Pd_gen_6803_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_NaO2F_gen_9888_relaxed__1_relaxed.cif,0.94275177,-0.8866981208035074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaO2F_gen_9888_relaxed__1_relaxed.cif,-1.5358355,NaO2F_gen_9888_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Ni4AsH_gen_11938_relaxed__1_relaxed.cif,-0.00035472587,-25.02552180260337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni4AsH_gen_11938_relaxed__1_relaxed.cif,0.10194135,Ni4AsH_gen_11938_relaxed__1,4.333333333333333,3.34995854037363
CrystalLLM-no-sg,formula_Nd3Sm3Ho2_gen_1662_relaxed__1_relaxed.cif,-0.00046334416,-1.3029746488742495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Sm3Ho2_gen_1662_relaxed__1_relaxed.cif,1.3452247,Nd3Sm3Ho2_gen_1662_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Pr2CdIrO6_gen_9648_relaxed__1_relaxed.cif,0.85432804,-1.927967812707409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CdIrO6_gen_9648_relaxed__1_relaxed.cif,-2.4104517,Pr2CdIrO6_gen_9648_relaxed__1,2.2,1.2489995996796797
CrystalLLM-no-sg,formula_Nd2MgCd3_gen_5057_relaxed__1_relaxed.cif,-0.00060686097,-9.196497514424892e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2MgCd3_gen_5057_relaxed__1_relaxed.cif,-0.31598833,Nd2MgCd3_gen_5057_relaxed__1,8.333333333333334,0.4714045207910317
CrystalLLM-no-sg,formula_NaSrAgP_gen_8676_relaxed__1_relaxed.cif,-0.0022067763,-2.2031909806380456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSrAgP_gen_8676_relaxed__1_relaxed.cif,-0.56058323,NaSrAgP_gen_8676_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaY2Cl7_gen_4536_relaxed__1_relaxed.cif,1.0018008,-1.950258597440444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaY2Cl7_gen_4536_relaxed__1_relaxed.cif,-2.3929074,NaY2Cl7_gen_4536_relaxed__1,2.2,2.08806130178211
CrystalLLM-no-sg,formula_NdEr(GaRh)2_gen_1924_relaxed__1_relaxed.cif,-0.0006072372,-3.2091369017719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdEr(GaRh)2_gen_1924_relaxed__1_relaxed.cif,-0.58669496,NdEr(GaRh)2_gen_1924_relaxed__1,3.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_NiRu2_gen_8359_relaxed__1_relaxed.cif,-0.0010502189,-4.27042420108228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiRu2_gen_8359_relaxed__1_relaxed.cif,1.2858707,NiRu2_gen_8359_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NdEr2MgAg4_gen_11349_relaxed__1_relaxed.cif,-0.00013609976,-1.5987720246296957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdEr2MgAg4_gen_11349_relaxed__1_relaxed.cif,-0.21223682,NdEr2MgAg4_gen_11349_relaxed__1,6.2,2.227105745132009
CrystalLLM-no-sg,formula_Nd2Cu2Hg_gen_5891_relaxed__1_relaxed.cif,-0.0005945191,-6.523857021785504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Cu2Hg_gen_5891_relaxed__1_relaxed.cif,-0.30484238,Nd2Cu2Hg_gen_5891_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_Nb6HC2_gen_7280_relaxed__1_relaxed.cif,0.0010176413,-40.13439535406559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb6HC2_gen_7280_relaxed__1_relaxed.cif,-0.122944534,Nb6HC2_gen_7280_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_NaLi2SmF8_gen_4210_relaxed__1_relaxed.cif,1.0008595,-2.222767042265722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2SmF8_gen_4210_relaxed__1_relaxed.cif,-2.8973932,NaLi2SmF8_gen_4210_relaxed__1,2.6666666666666665,1.5456030825826172
CrystalLLM-no-sg,formula_Pr2Ge4Pt3Au_gen_8012_relaxed__1_relaxed.cif,1.1753291e-05,-1.4777263410866983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ge4Pt3Au_gen_8012_relaxed__1_relaxed.cif,-0.885748,Pr2Ge4Pt3Au_gen_8012_relaxed__1,6.0,4.496912521077347
CrystalLLM-no-sg,formula_NdY2(ErTm)2_gen_8699_relaxed__1_relaxed.cif,-0.0007698126,-0.693976831332793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY2(ErTm)2_gen_8699_relaxed__1_relaxed.cif,0.016008094,NdY2(ErTm)2_gen_8699_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd9Pb2_gen_6441_relaxed__1_relaxed.cif,0.000670895,-1.6613858781165114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd9Pb2_gen_6441_relaxed__1_relaxed.cif,-0.03699507,Nd9Pb2_gen_6441_relaxed__1,2.4,1.8547236990991407
CrystalLLM-no-sg,formula_Nd2Sm7_gen_7271_relaxed__1_relaxed.cif,-0.00074861944,-1.154628610449301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sm7_gen_7271_relaxed__1_relaxed.cif,0.13292214,Nd2Sm7_gen_7271_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nd3Er5As4_gen_10065_relaxed__1_relaxed.cif,-0.00045634806,-3.2599405135923734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Er5As4_gen_10065_relaxed__1_relaxed.cif,-0.80042505,Nd3Er5As4_gen_10065_relaxed__1,3.111111111111111,0.7370277311900888
CrystalLLM-no-sg,formula_NaZnAgS2_gen_7951_relaxed__1_relaxed.cif,0.9991785,-2.7214057933287545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZnAgS2_gen_7951_relaxed__1_relaxed.cif,-0.8358464,NaZnAgS2_gen_7951_relaxed__1,6.4,1.9595917942265426
CrystalLLM-no-sg,formula_PdRu_gen_544_relaxed__1_relaxed.cif,-0.00026022643,-2.770454385040396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PdRu_gen_544_relaxed__1_relaxed.cif,1.0875455,PdRu_gen_544_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_Nd2Y3Co2_gen_800_relaxed__1_relaxed.cif,-0.0006933212,-1.9389208330058805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Y3Co2_gen_800_relaxed__1_relaxed.cif,-0.06668397,Nd2Y3Co2_gen_800_relaxed__1,6.285714285714286,2.1852940772540506
CrystalLLM-no-sg,formula_NaTl(HgI3)2_gen_2979_relaxed__1_relaxed.cif,0.37930432,-1.134600970864762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl(HgI3)2_gen_2979_relaxed__1_relaxed.cif,-0.47399646,NaTl(HgI3)2_gen_2979_relaxed__1,2.0,0.7071067811865476
CrystalLLM-no-sg,formula_Nd5Ho3Hg4_gen_10255_relaxed__1_relaxed.cif,-0.0012843274,-0.2577544222184063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Ho3Hg4_gen_10255_relaxed__1_relaxed.cif,-0.4014123,Nd5Ho3Hg4_gen_10255_relaxed__1,7.916666666666667,1.8008485654145256
CrystalLLM-no-sg,formula_Nb3(MoW)2_gen_8495_relaxed__1_relaxed.cif,0.0023517236,-3.591948638907551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb3(MoW)2_gen_8495_relaxed__1_relaxed.cif,0.0025190562,Nb3(MoW)2_gen_8495_relaxed__1,6.285714285714286,1.9059520091609048
CrystalLLM-no-sg,formula_NaSrSn_gen_11574_relaxed__1_relaxed.cif,-0.0009336546,-2.143676304602628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSrSn_gen_11574_relaxed__1_relaxed.cif,-0.34179738,NaSrSn_gen_11574_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_NaZnIn2Ag_gen_3723_relaxed__1_relaxed.cif,-0.0020514503,-2.473933118847857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZnIn2Ag_gen_3723_relaxed__1_relaxed.cif,0.013346061,NaZnIn2Ag_gen_3723_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_NaMn(CuS2)2_gen_741_relaxed__1_relaxed.cif,-0.00077563897,-8.89138366193456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMn(CuS2)2_gen_741_relaxed__1_relaxed.cif,-0.78280246,NaMn(CuS2)2_gen_741_relaxed__1,3.857142857142857,2.099562636671296
CrystalLLM-no-sg,formula_NbGaFe2_gen_11482_relaxed__1_relaxed.cif,0.00087263435,-5.4354614328488696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbGaFe2_gen_11482_relaxed__1_relaxed.cif,-0.2747706,NbGaFe2_gen_11482_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na9SO6_gen_49_relaxed__1_relaxed.cif,0.99977756,-5.135421380298586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Na9SO6_gen_49_relaxed__1_relaxed.cif,-1.3654491,Na9SO6_gen_49_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_NaTl2Rh3F13_gen_1828_relaxed__1_relaxed.cif,0.997944,-5.858789571254961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2Rh3F13_gen_1828_relaxed__1_relaxed.cif,-1.9115444,NaTl2Rh3F13_gen_1828_relaxed__1,2.142857142857143,1.5971914124998499
CrystalLLM-no-sg,formula_Nd2ZnAu_gen_11392_relaxed__1_relaxed.cif,-0.00059334934,-0.510494384068863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2ZnAu_gen_11392_relaxed__1_relaxed.cif,-0.53631246,Nd2ZnAu_gen_11392_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na8SnHg2_gen_8750_relaxed__1_relaxed.cif,-0.002498787,-0.1004683494144045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Na8SnHg2_gen_8750_relaxed__1_relaxed.cif,-0.21014038,Na8SnHg2_gen_8750_relaxed__1,4.0,2.256304299271065
CrystalLLM-no-sg,formula_Nd4GaSb_gen_9195_relaxed__1_relaxed.cif,0.00033584237,-0.5485009561817967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4GaSb_gen_9195_relaxed__1_relaxed.cif,-0.5973635,Nd4GaSb_gen_9195_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_PCl5_gen_8433_relaxed__1_relaxed.cif,1.0011142,-0.2786993042696288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PCl5_gen_8433_relaxed__1_relaxed.cif,-0.09305343,PCl5_gen_8433_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaPr2Dy_gen_6484_relaxed__1_relaxed.cif,-0.00078553706,-5.27047812237195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPr2Dy_gen_6484_relaxed__1_relaxed.cif,0.041282117,NaPr2Dy_gen_6484_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd4TmHg3_gen_2554_relaxed__1_relaxed.cif,-0.0006068796,-2.018908086756726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4TmHg3_gen_2554_relaxed__1_relaxed.cif,-0.22176355,Nd4TmHg3_gen_2554_relaxed__1,7.555555555555555,2.3622546250521443
CrystalLLM-no-sg,formula_Nd2Sm3ErS6_gen_7563_relaxed__1_relaxed.cif,0.9999832,-0.8701005780703582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sm3ErS6_gen_7563_relaxed__1_relaxed.cif,-2.3119862,Nd2Sm3ErS6_gen_7563_relaxed__1,4.363636363636363,0.8813963377120598
CrystalLLM-no-sg,formula_Nd2HPd5_gen_7735_relaxed__1_relaxed.cif,-0.00072097033,-5.091372801686968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2HPd5_gen_7735_relaxed__1_relaxed.cif,-0.8480799,Nd2HPd5_gen_7735_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_NdZn3(CdBi4)2_gen_5462_relaxed__1_relaxed.cif,0.000110361725,-0.9355625825098668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdZn3(CdBi4)2_gen_5462_relaxed__1_relaxed.cif,-0.24145898,NdZn3(CdBi4)2_gen_5462_relaxed__1,2.4285714285714284,1.8013600304169273
CrystalLLM-no-sg,formula_PbF2_gen_8530_relaxed__1_relaxed.cif,0.9990792,-1.421972037509014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PbF2_gen_8530_relaxed__1_relaxed.cif,-2.654265,PbF2_gen_8530_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaNdCdPb_gen_596_relaxed__1_relaxed.cif,0.0002111271,-1.9763649214565024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaNdCdPb_gen_596_relaxed__1_relaxed.cif,0.022887707,NaNdCdPb_gen_596_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaAsF5_gen_6643_relaxed__1_relaxed.cif,1.000707,-2.64918668899482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAsF5_gen_6643_relaxed__1_relaxed.cif,-2.6617277,NaAsF5_gen_6643_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-no-sg,formula_NiHgTe2_gen_3524_relaxed__1_relaxed.cif,-0.0007524751,-0.1633923880922139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiHgTe2_gen_3524_relaxed__1_relaxed.cif,-0.2918679,NiHgTe2_gen_3524_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_NdErBiC_gen_10953_relaxed__1_relaxed.cif,-3.773719e-06,-3.890945255841413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdErBiC_gen_10953_relaxed__1_relaxed.cif,-0.2296948,NdErBiC_gen_10953_relaxed__1,6.25,2.277608394786075
CrystalLLM-no-sg,formula_Nd3Cu3Sb3S11_gen_3653_relaxed__1_relaxed.cif,-0.0023729056,-1.5220096769963736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Cu3Sb3S11_gen_3653_relaxed__1_relaxed.cif,-1.1671611,Nd3Cu3Sb3S11_gen_3653_relaxed__1,2.2,0.9797958971132714
CrystalLLM-no-sg,formula_NaCa8SbO10_gen_771_relaxed__1_relaxed.cif,-0.0007354021,-5.245192825938737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCa8SbO10_gen_771_relaxed__1_relaxed.cif,-1.9588909,NaCa8SbO10_gen_771_relaxed__1,3.4,4.0174618853201345
CrystalLLM-no-sg,formula_Nd2Dy6Ho3Er_gen_979_relaxed__1_relaxed.cif,-0.00041283667,-0.3397335078581123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Dy6Ho3Er_gen_979_relaxed__1_relaxed.cif,0.0014344454,Nd2Dy6Ho3Er_gen_979_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pb2BrO4_gen_5920_relaxed__1_relaxed.cif,0.004205957,-13.118998418844216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pb2BrO4_gen_5920_relaxed__1_relaxed.cif,-1.0737029,Pb2BrO4_gen_5920_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-no-sg,formula_Nd3GaN_gen_6551_relaxed__1_relaxed.cif,-0.00042741,-0.9592577802501904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3GaN_gen_6551_relaxed__1_relaxed.cif,-0.85935223,Nd3GaN_gen_6551_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Nd3(ReSi2)2_gen_3967_relaxed__1_relaxed.cif,8.620322e-05,-7.826833173526825e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3(ReSi2)2_gen_3967_relaxed__1_relaxed.cif,-0.35785916,Nd3(ReSi2)2_gen_3967_relaxed__1,3.3333333333333335,3.8873012632302
CrystalLLM-no-sg,formula_NaLi3Tl5_gen_8138_relaxed__1_relaxed.cif,-0.0016670823,-1.4796087296468232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi3Tl5_gen_8138_relaxed__1_relaxed.cif,-0.16642094,NaLi3Tl5_gen_8138_relaxed__1,5.333333333333333,2.9059326290271157
CrystalLLM-no-sg,formula_Nd3Se4_gen_4140_relaxed__1_relaxed.cif,0.9989021,-0.937245109958596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Se4_gen_4140_relaxed__1_relaxed.cif,-1.9094073,Nd3Se4_gen_4140_relaxed__1,4.0,0.7559289460184544
CrystalLLM-no-sg,formula_NdSm4Dy_gen_5353_relaxed__1_relaxed.cif,-0.0007632971,-0.4916118410324047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm4Dy_gen_5353_relaxed__1_relaxed.cif,0.019551262,NdSm4Dy_gen_5353_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd5Sm5Ho2_gen_9836_relaxed__1_relaxed.cif,-0.0001245439,-2.0258659055152002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Sm5Ho2_gen_9836_relaxed__1_relaxed.cif,-0.6437669,Nd5Sm5Ho2_gen_9836_relaxed__1,5.777777777777778,3.4889596595794625
CrystalLLM-no-sg,formula_NaTiHg2_gen_7100_relaxed__1_relaxed.cif,-0.0010891929,-3.294695410150356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTiHg2_gen_7100_relaxed__1_relaxed.cif,-0.03097105,NaTiHg2_gen_7100_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Nd2NiN2_gen_6023_relaxed__1_relaxed.cif,-0.00032573566,-3.8490234987386738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2NiN2_gen_6023_relaxed__1_relaxed.cif,-1.0425963,Nd2NiN2_gen_6023_relaxed__1,6.4,2.8000000000000003
CrystalLLM-no-sg,formula_Nb6RhS11_gen_3735_relaxed__1_relaxed.cif,0.00010905042,-2.607502235391071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb6RhS11_gen_3735_relaxed__1_relaxed.cif,-0.09566721,Nb6RhS11_gen_3735_relaxed__1,4.5,4.330127018922194
CrystalLLM-no-sg,formula_NbPt2Rh_gen_5870_relaxed__1_relaxed.cif,-0.0004582852,-5.2946639616184426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbPt2Rh_gen_5870_relaxed__1_relaxed.cif,-0.63264114,NbPt2Rh_gen_5870_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd3GaO6_gen_8805_relaxed__1_relaxed.cif,1.0006696,-0.2007560763974326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3GaO6_gen_8805_relaxed__1_relaxed.cif,-3.3374484,Nd3GaO6_gen_8805_relaxed__1,3.0,1.8973665961010275
CrystalLLM-no-sg,formula_NiSn_gen_2408_relaxed__1_relaxed.cif,0.00075246394,-1.0746621303898525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiSn_gen_2408_relaxed__1_relaxed.cif,-0.15412422,NiSn_gen_2408_relaxed__1,6.666666666666667,1.4907119849998596
CrystalLLM-no-sg,formula_NdDyTmBi3_gen_91_relaxed__1_relaxed.cif,-0.0014171414,-0.0259161744983232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDyTmBi3_gen_91_relaxed__1_relaxed.cif,-0.81604064,NdDyTmBi3_gen_91_relaxed__1,6.0,0.816496580927726
CrystalLLM-no-sg,formula_NaErHgF6_gen_10437_relaxed__1_relaxed.cif,1.0022326,-6.464157648056281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaErHgF6_gen_10437_relaxed__1_relaxed.cif,-2.8380108,NaErHgF6_gen_10437_relaxed__1,3.2,1.5999999999999999
CrystalLLM-no-sg,formula_NbSe2_gen_3238_relaxed__1_relaxed.cif,0.0008239709,-1.1796059945858125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbSe2_gen_3238_relaxed__1_relaxed.cif,-0.87903976,NbSe2_gen_3238_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Nd4(Cu3Pd)3_gen_11850_relaxed__1_relaxed.cif,0.0012801029,-2.0770305793244908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4(Cu3Pd)3_gen_11850_relaxed__1_relaxed.cif,0.028398067,Nd4(Cu3Pd)3_gen_11850_relaxed__1,1.6666666666666667,1.6499158227686108
CrystalLLM-no-sg,formula_NdErZnAu_gen_462_relaxed__1_relaxed.cif,-0.00044520944,-2.4194136770958696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdErZnAu_gen_462_relaxed__1_relaxed.cif,0.1874615,NdErZnAu_gen_462_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaCd2Sb_gen_2485_relaxed__1_relaxed.cif,-0.0029969811,-0.8660853953951605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd2Sb_gen_2485_relaxed__1_relaxed.cif,-0.20311691,NaCd2Sb_gen_2485_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaH3Pt_gen_1543_relaxed__1_relaxed.cif,-0.0026655272,-23.76091219330045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaH3Pt_gen_1543_relaxed__1_relaxed.cif,0.16757533,NaH3Pt_gen_1543_relaxed__1,2.6,1.8547236990991405
CrystalLLM-no-sg,formula_NdHo2Lu_gen_4919_relaxed__1_relaxed.cif,-0.0005668998,-2.4604730771550694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHo2Lu_gen_4919_relaxed__1_relaxed.cif,1.4238219,NdHo2Lu_gen_4919_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_NdSc3_gen_9444_relaxed__1_relaxed.cif,-0.0010520779,-0.8168221927812588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSc3_gen_9444_relaxed__1_relaxed.cif,0.0153751075,NdSc3_gen_9444_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pd8PbAu2_gen_6096_relaxed__1_relaxed.cif,-0.0002661124,-0.7250607860543787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd8PbAu2_gen_6096_relaxed__1_relaxed.cif,-0.15478091,Pd8PbAu2_gen_6096_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_PPb2Br_gen_4956_relaxed__1_relaxed.cif,-0.0013229512,-3.867509971150906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PPb2Br_gen_4956_relaxed__1_relaxed.cif,-0.012348011,PPb2Br_gen_4956_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_NaGa3Ag2_gen_5578_relaxed__1_relaxed.cif,-0.0010228157,-5.5856204832268084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGa3Ag2_gen_5578_relaxed__1_relaxed.cif,-0.13496198,NaGa3Ag2_gen_5578_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_NaAlF4_gen_11753_relaxed__1_relaxed.cif,1.002835,-3.130245075951147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAlF4_gen_11753_relaxed__1_relaxed.cif,-3.6250246,NaAlF4_gen_11753_relaxed__1,3.3333333333333335,2.6874192494328493
CrystalLLM-no-sg,formula_Pr2BPd11Pb4_gen_4313_relaxed__1_relaxed.cif,-0.00039997324,-1.6184551794485502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2BPd11Pb4_gen_4313_relaxed__1_relaxed.cif,-0.5619768,Pr2BPd11Pb4_gen_4313_relaxed__1,3.7142857142857144,2.8642768079662035
CrystalLLM-no-sg,formula_NaTl2MoS4_gen_6720_relaxed__1_relaxed.cif,0.001050435,-0.5888351966510205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2MoS4_gen_6720_relaxed__1_relaxed.cif,-0.83417904,NaTl2MoS4_gen_6720_relaxed__1,3.0,3.5355339059327378
CrystalLLM-no-sg,formula_P2Pd7Se3_gen_1623_relaxed__1_relaxed.cif,0.00036374852,-1.857898819525552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_P2Pd7Se3_gen_1623_relaxed__1_relaxed.cif,-0.3414572,P2Pd7Se3_gen_1623_relaxed__1,3.5,2.753785273643051
CrystalLLM-no-sg,formula_Pr2Dy7_gen_5471_relaxed__1_relaxed.cif,-0.00020949543,-4.535521279828465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Dy7_gen_5471_relaxed__1_relaxed.cif,-6.0572796,Pr2Dy7_gen_5471_relaxed__1,1.0,0.0
CrystalLLM-no-sg,formula_Nd3Tl5Au2_gen_1734_relaxed__1_relaxed.cif,0.00014021993,-1.0546598178198034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Tl5Au2_gen_1734_relaxed__1_relaxed.cif,-0.42974782,Nd3Tl5Au2_gen_1734_relaxed__1,2.8,0.8717797887081347
CrystalLLM-no-sg,formula_NaLa2(NdSe2)3_gen_9524_relaxed__1_relaxed.cif,-0.0015478842,-3.675523159965509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLa2(NdSe2)3_gen_9524_relaxed__1_relaxed.cif,-1.6793866,NaLa2(NdSe2)3_gen_9524_relaxed__1,3.6363636363636362,2.185602778212965
CrystalLLM-no-sg,formula_Nd3CoCl2_gen_11093_relaxed__1_relaxed.cif,0.99598086,-0.5571405430004801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3CoCl2_gen_11093_relaxed__1_relaxed.cif,-1.3840456,Nd3CoCl2_gen_11093_relaxed__1,3.6666666666666665,1.7950549357115013
CrystalLLM-no-sg,formula_Nd3Pt2_gen_182_relaxed__1_relaxed.cif,-0.0003897138,-0.814950606677652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Pt2_gen_182_relaxed__1_relaxed.cif,-0.69135654,Nd3Pt2_gen_182_relaxed__1,4.857142857142857,4.549052379454474
CrystalLLM-no-sg,formula_Pr2C3N5_gen_1165_relaxed__1_relaxed.cif,0.99924266,-1.1593277474095232e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2C3N5_gen_1165_relaxed__1_relaxed.cif,-0.5930116,Pr2C3N5_gen_1165_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_NaPrI4_gen_4395_relaxed__1_relaxed.cif,0.997404,-0.3532705702865363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPrI4_gen_4395_relaxed__1_relaxed.cif,-1.5757368,NaPrI4_gen_4395_relaxed__1,3.3333333333333335,1.49071198499986
CrystalLLM-no-sg,formula_NdBr2_gen_3089_relaxed__1_relaxed.cif,-0.0008348413,-1.5361590020909757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdBr2_gen_3089_relaxed__1_relaxed.cif,-1.7939068,NdBr2_gen_3089_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_NdSmTlAu_gen_10911_relaxed__1_relaxed.cif,-0.00021174178,-1.591037137455815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSmTlAu_gen_10911_relaxed__1_relaxed.cif,-0.4807074,NdSmTlAu_gen_10911_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_OsPd3_gen_3343_relaxed__1_relaxed.cif,-0.00044324622,-9.330431562928104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_OsPd3_gen_3343_relaxed__1_relaxed.cif,0.10245052,OsPd3_gen_3343_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd3(SmIn)2_gen_7226_relaxed__1_relaxed.cif,0.0002326481,-2.3165064114380427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3(SmIn)2_gen_7226_relaxed__1_relaxed.cif,0.32065988,Nd3(SmIn)2_gen_7226_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Nd3HoErSc_gen_3896_relaxed__1_relaxed.cif,-0.0007576607,-1.1608813742586126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3HoErSc_gen_3896_relaxed__1_relaxed.cif,0.29931772,Nd3HoErSc_gen_3896_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_PdRuPt2_gen_2873_relaxed__1_relaxed.cif,-0.0009892322,-8.20712923310428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PdRuPt2_gen_2873_relaxed__1_relaxed.cif,0.0063928217,PdRuPt2_gen_2873_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ni3OsRh3S8_gen_1264_relaxed__1_relaxed.cif,-0.00087790936,-3.190592511736051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni3OsRh3S8_gen_1264_relaxed__1_relaxed.cif,-0.5477867,Ni3OsRh3S8_gen_1264_relaxed__1,2.75,1.2332207155790618
CrystalLLM-no-sg,formula_Pr2CdPb_gen_6113_relaxed__1_relaxed.cif,-0.00022862107,2.2227590913155536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CdPb_gen_6113_relaxed__1_relaxed.cif,-0.482398,Pr2CdPb_gen_6113_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_NbSnO4_gen_1123_relaxed__1_relaxed.cif,0.97539806,-11.742083879224284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbSnO4_gen_1123_relaxed__1_relaxed.cif,-2.470268,NbSnO4_gen_1123_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_NdEuN_gen_3362_relaxed__1_relaxed.cif,-0.00015746802,-7.758191670042491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdEuN_gen_3362_relaxed__1_relaxed.cif,-0.9763807,NdEuN_gen_3362_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Nd3TlRu_gen_9024_relaxed__1_relaxed.cif,-0.00028425455,-1.716162101264163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3TlRu_gen_9024_relaxed__1_relaxed.cif,-0.28811604,Nd3TlRu_gen_9024_relaxed__1,5.0,2.0
CrystalLLM-no-sg,formula_Nd3AuO_gen_6153_relaxed__1_relaxed.cif,0.99807334,-7.442430845973631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3AuO_gen_6153_relaxed__1_relaxed.cif,-3.39469,Nd3AuO_gen_6153_relaxed__1,2.5714285714285716,1.3997084244475304
CrystalLLM-no-sg,formula_NiAgSe2_gen_2596_relaxed__1_relaxed.cif,-0.00040955096,-0.1559226347794496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiAgSe2_gen_2596_relaxed__1_relaxed.cif,-0.5024215,NiAgSe2_gen_2596_relaxed__1,3.2857142857142856,1.749635530559413
CrystalLLM-no-sg,formula_Nd2In4Hg7_gen_6293_relaxed__1_relaxed.cif,-0.00095032156,-1.258753198413369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2In4Hg7_gen_6293_relaxed__1_relaxed.cif,-0.32978636,Nd2In4Hg7_gen_6293_relaxed__1,6.7272727272727275,2.6659778724754872
CrystalLLM-no-sg,formula_NaLiBr2_gen_4455_relaxed__1_relaxed.cif,0.9994292,-5.5108960712707314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLiBr2_gen_4455_relaxed__1_relaxed.cif,-1.7002013,NaLiBr2_gen_4455_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pd2AuBr9_gen_10429_relaxed__1_relaxed.cif,0.9968028,-0.8166306767552579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd2AuBr9_gen_10429_relaxed__1_relaxed.cif,-0.6153377,Pd2AuBr9_gen_10429_relaxed__1,2.4,1.1135528725660044
CrystalLLM-no-sg,formula_NaIn7Pb5_gen_733_relaxed__1_relaxed.cif,-0.0005807318,-9.447813390041128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaIn7Pb5_gen_733_relaxed__1_relaxed.cif,-0.072740026,NaIn7Pb5_gen_733_relaxed__1,9.142857142857142,2.3560603574958066
CrystalLLM-no-sg,formula_NdEr3(TmSe3)2_gen_10555_relaxed__1_relaxed.cif,1.0007358,-0.016250145277918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdEr3(TmSe3)2_gen_10555_relaxed__1_relaxed.cif,-2.1386619,NdEr3(TmSe3)2_gen_10555_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Nd2ErRh2_gen_10033_relaxed__1_relaxed.cif,-0.00045557693,-4.613280235996082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2ErRh2_gen_10033_relaxed__1_relaxed.cif,-0.64072794,Nd2ErRh2_gen_10033_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_NaMnFeCN_gen_11773_relaxed__1_relaxed.cif,-0.0008294247,-0.3365693936423938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMnFeCN_gen_11773_relaxed__1_relaxed.cif,-0.17850068,NaMnFeCN_gen_11773_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Nb2GaRe_gen_625_relaxed__1_relaxed.cif,0.0016649216,-1.1731338517139229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2GaRe_gen_625_relaxed__1_relaxed.cif,-0.33687088,Nb2GaRe_gen_625_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_NdSm(InPd)2_gen_9609_relaxed__1_relaxed.cif,-0.0012357756,-1.6235661778921036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm(InPd)2_gen_9609_relaxed__1_relaxed.cif,-0.5305337,NdSm(InPd)2_gen_9609_relaxed__1,6.25,3.897114317029974
CrystalLLM-no-sg,formula_NdDy2Hg_gen_3295_relaxed__1_relaxed.cif,-0.0010864735,-2.506224324491635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy2Hg_gen_3295_relaxed__1_relaxed.cif,1.0146154,NdDy2Hg_gen_3295_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd2Y_gen_1085_relaxed__1_relaxed.cif,8.375943e-05,-0.1214102104379269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Y_gen_1085_relaxed__1_relaxed.cif,0.016165942,Nd2Y_gen_1085_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd5In7Ir6_gen_4180_relaxed__1_relaxed.cif,0.001692161,-1.015087643115946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5In7Ir6_gen_4180_relaxed__1_relaxed.cif,-0.5000863,Nd5In7Ir6_gen_4180_relaxed__1,4.0625,1.7488835724541527
CrystalLLM-no-sg,formula_NaLuO2_gen_8146_relaxed__1_relaxed.cif,0.96150243,-7.51593925007004e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLuO2_gen_8146_relaxed__1_relaxed.cif,-3.1688845,NaLuO2_gen_8146_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NdIn5_gen_692_relaxed__1_relaxed.cif,0.00038979948,-9.356727945984885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdIn5_gen_692_relaxed__1_relaxed.cif,-0.31506908,NdIn5_gen_692_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Nd2GaCu2_gen_1372_relaxed__1_relaxed.cif,-0.00024757534,-1.0834770968156845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2GaCu2_gen_1372_relaxed__1_relaxed.cif,-0.36662275,Nd2GaCu2_gen_1372_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Nd8Si3BiI4_gen_6175_relaxed__1_relaxed.cif,0.00044304878,-0.026134865986736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd8Si3BiI4_gen_6175_relaxed__1_relaxed.cif,-1.2487525,Nd8Si3BiI4_gen_6175_relaxed__1,3.625,1.2183492931011204
CrystalLLM-no-sg,formula_NaSr2YTe4_gen_6752_relaxed__1_relaxed.cif,1.0005863,-9.06395300791906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr2YTe4_gen_6752_relaxed__1_relaxed.cif,-1.6492672,NaSr2YTe4_gen_6752_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NdMg_gen_8959_relaxed__1_relaxed.cif,-0.00021957606,-1.2520233689319178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdMg_gen_8959_relaxed__1_relaxed.cif,-0.05047071,NdMg_gen_8959_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd2CuPd_gen_9702_relaxed__1_relaxed.cif,-3.5315752e-05,-1.4068668619503992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2CuPd_gen_9702_relaxed__1_relaxed.cif,-0.4883351,Nd2CuPd_gen_9702_relaxed__1,4.0,2.5495097567963922
CrystalLLM-no-sg,formula_NdNiC2_gen_3367_relaxed__1_relaxed.cif,-0.0018894784,-1.4502963185550195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdNiC2_gen_3367_relaxed__1_relaxed.cif,-0.030970648,NdNiC2_gen_3367_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Nd2Sn_gen_32_relaxed__1_relaxed.cif,0.00075045973,-0.3757645900360666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sn_gen_32_relaxed__1_relaxed.cif,-0.62634796,Nd2Sn_gen_32_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Nd2EuTm_gen_4546_relaxed__1_relaxed.cif,-8.216128e-05,-2.8968954212096684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2EuTm_gen_4546_relaxed__1_relaxed.cif,0.03976403,Nd2EuTm_gen_4546_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Pr(NiPb)2_gen_1095_relaxed__1_relaxed.cif,-0.0009370707,-1.3479641539160732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr(NiPb)2_gen_1095_relaxed__1_relaxed.cif,0.1203188,Pr(NiPb)2_gen_1095_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_NdTl5Pd_gen_9389_relaxed__1_relaxed.cif,-5.029142e-06,1.512731256375562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTl5Pd_gen_9389_relaxed__1_relaxed.cif,-0.2618815,NdTl5Pd_gen_9389_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-no-sg,formula_NdYSe2_gen_6297_relaxed__1_relaxed.cif,-0.0012878664,-1.2663394468764138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdYSe2_gen_6297_relaxed__1_relaxed.cif,-2.0580044,NdYSe2_gen_6297_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd(ZnPt2)3_gen_11244_relaxed__1_relaxed.cif,-0.00028160214,-1.3270752268201156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(ZnPt2)3_gen_11244_relaxed__1_relaxed.cif,-0.6080462,Nd(ZnPt2)3_gen_11244_relaxed__1,5.9,1.3
CrystalLLM-no-sg,formula_NaCeBr5_gen_1019_relaxed__1_relaxed.cif,0.99828386,-1.1803363461860917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCeBr5_gen_1019_relaxed__1_relaxed.cif,-1.993115,NaCeBr5_gen_1019_relaxed__1,3.142857142857143,1.551825784457174
CrystalLLM-no-sg,formula_NdSmDy3Er7_gen_4870_relaxed__1_relaxed.cif,-0.00066401064,-2.312329746962381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSmDy3Er7_gen_4870_relaxed__1_relaxed.cif,0.7319256,NdSmDy3Er7_gen_4870_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_NaMgCrH6_gen_3834_relaxed__1_relaxed.cif,0.9965875,-7.28982880814883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMgCrH6_gen_3834_relaxed__1_relaxed.cif,-0.2149405,NaMgCrH6_gen_3834_relaxed__1,2.25,3.031088913245535
CrystalLLM-no-sg,formula_NaSi2Pt3_gen_3459_relaxed__1_relaxed.cif,-0.00013066456,-0.4680015234372421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSi2Pt3_gen_3459_relaxed__1_relaxed.cif,-0.3849669,NaSi2Pt3_gen_3459_relaxed__1,4.2,1.4696938456699067
CrystalLLM-no-sg,formula_NiAsO4_gen_1697_relaxed__1_relaxed.cif,-0.0009557381,-0.4108374672732878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiAsO4_gen_1697_relaxed__1_relaxed.cif,-1.2119427,NiAsO4_gen_1697_relaxed__1,3.3333333333333335,1.3743685418725538
CrystalLLM-no-sg,formula_Pr2SiPd2_gen_9106_relaxed__1_relaxed.cif,-0.0001537241,-2.429660252842735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SiPd2_gen_9106_relaxed__1_relaxed.cif,-0.5819291,Pr2SiPd2_gen_9106_relaxed__1,6.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_Nd5DyEr6_gen_197_relaxed__1_relaxed.cif,-0.0006057061,-1.501020638136496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5DyEr6_gen_197_relaxed__1_relaxed.cif,0.48402116,Nd5DyEr6_gen_197_relaxed__1,3.6,1.3564659966250538
CrystalLLM-no-sg,formula_Nd2Co2Si_gen_10839_relaxed__1_relaxed.cif,5.217269e-05,-1.8283360820125223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Co2Si_gen_10839_relaxed__1_relaxed.cif,-0.17923205,Nd2Co2Si_gen_10839_relaxed__1,5.230769230769231,1.2498520622516862
CrystalLLM-no-sg,formula_Nd2Hg3_gen_6629_relaxed__1_relaxed.cif,-0.0015756525,-1.2874544104423018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Hg3_gen_6629_relaxed__1_relaxed.cif,-0.41685557,Nd2Hg3_gen_6629_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_NdCdIn3_gen_10670_relaxed__1_relaxed.cif,-0.00013394654,-1.9693460279620485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdCdIn3_gen_10670_relaxed__1_relaxed.cif,-0.140611,NdCdIn3_gen_10670_relaxed__1,4.363636363636363,2.90055566064433
CrystalLLM-no-sg,formula_NdCoSn3_gen_6121_relaxed__1_relaxed.cif,0.00054647774,-0.0535012650579123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdCoSn3_gen_6121_relaxed__1_relaxed.cif,-0.4381793,NdCoSn3_gen_6121_relaxed__1,4.6,4.409081537009721
CrystalLLM-no-sg,formula_Nd4Y3Tl4_gen_7895_relaxed__1_relaxed.cif,0.00013158843,-1.7003572904696582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Y3Tl4_gen_7895_relaxed__1_relaxed.cif,-0.29513806,Nd4Y3Tl4_gen_7895_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaCrRhSe3_gen_4200_relaxed__1_relaxed.cif,-0.00013596937,5.0784993609437766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCrRhSe3_gen_4200_relaxed__1_relaxed.cif,-0.819697,NaCrRhSe3_gen_4200_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Nd3Ga3Si2Ni_gen_8717_relaxed__1_relaxed.cif,-3.4309924e-06,-7.334231494211824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Ga3Si2Ni_gen_8717_relaxed__1_relaxed.cif,-0.6828445,Nd3Ga3Si2Ni_gen_8717_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_NiSn7Rh2_gen_4420_relaxed__1_relaxed.cif,0.0008568466,-0.8795954700524511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiSn7Rh2_gen_4420_relaxed__1_relaxed.cif,-0.16762148,NiSn7Rh2_gen_4420_relaxed__1,4.3076923076923075,2.7563804411029103
CrystalLLM-no-sg,formula_NiRh4_gen_11588_relaxed__1_relaxed.cif,-0.0019983612,-4.405831685665859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiRh4_gen_11588_relaxed__1_relaxed.cif,1.0324221,NiRh4_gen_11588_relaxed__1,3.2,2.039607805437114
CrystalLLM-no-sg,formula_NdMgPb_gen_9485_relaxed__1_relaxed.cif,-0.0013672821,-1.1982737131410417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdMgPb_gen_9485_relaxed__1_relaxed.cif,-0.32451564,NdMgPb_gen_9485_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_NdZrP2_gen_2525_relaxed__1_relaxed.cif,-0.00057209656,-1.0494394394806376e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdZrP2_gen_2525_relaxed__1_relaxed.cif,-1.3328502,NdZrP2_gen_2525_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NdY2MgAu4_gen_6093_relaxed__1_relaxed.cif,8.207187e-05,-0.3293484768194354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY2MgAu4_gen_6093_relaxed__1_relaxed.cif,-0.67744756,NdY2MgAu4_gen_6093_relaxed__1,6.25,2.331844763272204
CrystalLLM-no-sg,formula_Pr2IrCl_gen_2765_relaxed__1_relaxed.cif,0.0004223138,-5.3342527448570644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2IrCl_gen_2765_relaxed__1_relaxed.cif,-1.3662094,Pr2IrCl_gen_2765_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr2TmSb3Rh4_gen_8105_relaxed__1_relaxed.cif,-0.00041928515,-1.2651640599363394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2TmSb3Rh4_gen_8105_relaxed__1_relaxed.cif,-0.80793166,Pr2TmSb3Rh4_gen_8105_relaxed__1,4.8,4.1182520563948
CrystalLLM-no-sg,formula_NbVIrPt_gen_6694_relaxed__1_relaxed.cif,0.00015961006,-4.188339773824561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbVIrPt_gen_6694_relaxed__1_relaxed.cif,0.08960757,NbVIrPt_gen_6694_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NbFeSb_gen_10777_relaxed__1_relaxed.cif,9.7285956e-05,-0.2794949351331629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbFeSb_gen_10777_relaxed__1_relaxed.cif,0.23831153,NbFeSb_gen_10777_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Pr2DyCuTe5_gen_11053_relaxed__1_relaxed.cif,0.99939084,-2.61714711962481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2DyCuTe5_gen_11053_relaxed__1_relaxed.cif,-1.3161931,Pr2DyCuTe5_gen_11053_relaxed__1,4.0,2.1081851067789197
CrystalLLM-no-sg,formula_NaTiCuSe3_gen_11803_relaxed__1_relaxed.cif,0.001172632,-4.826489156801708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTiCuSe3_gen_11803_relaxed__1_relaxed.cif,-1.0120255,NaTiCuSe3_gen_11803_relaxed__1,4.0,1.2909944487358056
CrystalLLM-no-sg,formula_Pb4W2O11F_gen_886_relaxed__1_relaxed.cif,0.99914765,-0.4333492635753351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pb4W2O11F_gen_886_relaxed__1_relaxed.cif,-1.365867,Pb4W2O11F_gen_886_relaxed__1,1.7222222222222223,0.8031573497111644
CrystalLLM-no-sg,formula_NaAg2Se5_gen_7585_relaxed__1_relaxed.cif,-0.00023256987,-2.044842262889133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAg2Se5_gen_7585_relaxed__1_relaxed.cif,-0.57601404,NaAg2Se5_gen_7585_relaxed__1,4.285714285714286,1.0301575072754257
CrystalLLM-no-sg,formula_Nd3SmPt2_gen_2084_relaxed__1_relaxed.cif,-0.00068740174,-8.467368545278424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3SmPt2_gen_2084_relaxed__1_relaxed.cif,-0.782738,Nd3SmPt2_gen_2084_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Pd5Au8_gen_8025_relaxed__1_relaxed.cif,0.00072829425,-1.784514430254066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd5Au8_gen_8025_relaxed__1_relaxed.cif,-0.012176275,Pd5Au8_gen_8025_relaxed__1,7.25,1.5612494995995996
CrystalLLM-no-sg,formula_NaTl4GeCl8_gen_3981_relaxed__1_relaxed.cif,0.1360896,-4.430414893193046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl4GeCl8_gen_3981_relaxed__1_relaxed.cif,-1.2337096,NaTl4GeCl8_gen_3981_relaxed__1,4.363636363636363,2.3845230997461817
CrystalLLM-no-sg,formula_Pr2Sm2Y5Ho3_gen_6854_relaxed__1_relaxed.cif,-0.00067519024,-2.1694444449281405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Sm2Y5Ho3_gen_6854_relaxed__1_relaxed.cif,0.33430317,Pr2Sm2Y5Ho3_gen_6854_relaxed__1,4.888888888888889,0.7370277311900888
CrystalLLM-no-sg,formula_Pr2SmHoS6_gen_9780_relaxed__1_relaxed.cif,1.0006607,-6.439141470683743e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SmHoS6_gen_9780_relaxed__1_relaxed.cif,-2.3215322,Pr2SmHoS6_gen_9780_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_NaLi2Pb3_gen_6843_relaxed__1_relaxed.cif,6.786734e-05,-1.2794672721491818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2Pb3_gen_6843_relaxed__1_relaxed.cif,-0.2207513,NaLi2Pb3_gen_6843_relaxed__1,3.6666666666666665,1.2472191289246473
CrystalLLM-no-sg,formula_NaLi3(SnS2)4_gen_7937_relaxed__1_relaxed.cif,1.0002025,-1.004852453552406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi3(SnS2)4_gen_7937_relaxed__1_relaxed.cif,-1.0376959,NaLi3(SnS2)4_gen_7937_relaxed__1,2.5625,1.27322179921646
CrystalLLM-no-sg,formula_NdY2Sc_gen_2868_relaxed__1_relaxed.cif,-0.00046515092,-3.0577855594976344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY2Sc_gen_2868_relaxed__1_relaxed.cif,0.2677944,NdY2Sc_gen_2868_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_NiMo2Ru_gen_8436_relaxed__1_relaxed.cif,-0.0012088045,-2.5681776889939774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiMo2Ru_gen_8436_relaxed__1_relaxed.cif,0.4015927,NiMo2Ru_gen_8436_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NbCo3_gen_4425_relaxed__1_relaxed.cif,-0.00058196485,-3.1795137034636635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbCo3_gen_4425_relaxed__1_relaxed.cif,-0.16278182,NbCo3_gen_4425_relaxed__1,10.5,0.8660254037844386
CrystalLLM-no-sg,formula_NaSe_gen_9990_relaxed__1_relaxed.cif,0.9988725,-1.1283709144278165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSe_gen_9990_relaxed__1_relaxed.cif,-0.95340073,NaSe_gen_9990_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_NaCuO2_gen_5766_relaxed__1_relaxed.cif,0.99848783,-2.014309563152247e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCuO2_gen_5766_relaxed__1_relaxed.cif,-1.3347722,NaCuO2_gen_5766_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_Pr2Al4ZnAg3_gen_3457_relaxed__1_relaxed.cif,-0.00038918853,-0.6616888854724822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Al4ZnAg3_gen_3457_relaxed__1_relaxed.cif,-0.41379014,Pr2Al4ZnAg3_gen_3457_relaxed__1,6.0,4.784233364802441
CrystalLLM-no-sg,formula_NiTe_gen_9309_relaxed__1_relaxed.cif,-0.00080325454,-8.42214417034738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiTe_gen_9309_relaxed__1_relaxed.cif,-0.23633257,NiTe_gen_9309_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Nd3Cd3Ag2_gen_218_relaxed__1_relaxed.cif,0.000103734434,-0.0291397146443061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Cd3Ag2_gen_218_relaxed__1_relaxed.cif,-0.31812453,Nd3Cd3Ag2_gen_218_relaxed__1,5.714285714285714,1.8294640678379568
CrystalLLM-no-sg,formula_NdCdInAg_gen_965_relaxed__1_relaxed.cif,-0.001013115,-1.83427842685011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdCdInAg_gen_965_relaxed__1_relaxed.cif,0.1365489,NdCdInAg_gen_965_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NdAgSnHg_gen_3561_relaxed__1_relaxed.cif,3.85046e-05,-0.0763538791820633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdAgSnHg_gen_3561_relaxed__1_relaxed.cif,-0.32409406,NdAgSnHg_gen_3561_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Pr2TmGe_gen_11801_relaxed__1_relaxed.cif,-0.00013922527,-0.5513774686930621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2TmGe_gen_11801_relaxed__1_relaxed.cif,-0.41639626,Pr2TmGe_gen_11801_relaxed__1,7.5,0.8660254037844386
CrystalLLM-no-sg,formula_Nd4Tl5Rh2_gen_9529_relaxed__1_relaxed.cif,-0.00011922419,-0.7234411334884756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Tl5Rh2_gen_9529_relaxed__1_relaxed.cif,-0.42135477,Nd4Tl5Rh2_gen_9529_relaxed__1,2.8333333333333335,2.074983266331455
CrystalLLM-no-sg,formula_NdDyYEr_gen_907_relaxed__1_relaxed.cif,-0.00013656542,-1.1413175796713573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDyYEr_gen_907_relaxed__1_relaxed.cif,1.1526871,NdDyYEr_gen_907_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_NaAlBr4_gen_5924_relaxed__1_relaxed.cif,-0.0004396811,-3.8850418849370905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAlBr4_gen_5924_relaxed__1_relaxed.cif,-0.6544543,NaAlBr4_gen_5924_relaxed__1,5.25,1.299038105676658
CrystalLLM-no-sg,formula_NiAs2_gen_9895_relaxed__1_relaxed.cif,-0.00096783414,-1.6417510963718254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiAs2_gen_9895_relaxed__1_relaxed.cif,-0.17573395,NiAs2_gen_9895_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Pd3(PtAu2)2_gen_6727_relaxed__1_relaxed.cif,-0.00031710044,-1.254787686972327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd3(PtAu2)2_gen_6727_relaxed__1_relaxed.cif,-0.016646683,Pd3(PtAu2)2_gen_6727_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_NiRh_gen_9319_relaxed__1_relaxed.cif,-0.00039188936,-6.792977724991797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiRh_gen_9319_relaxed__1_relaxed.cif,0.004071519,NiRh_gen_9319_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaLi2Ce3ZrSe8_gen_8748_relaxed__1_relaxed.cif,0.005238574,-0.0467189519440137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2Ce3ZrSe8_gen_8748_relaxed__1_relaxed.cif,-1.5175877,NaLi2Ce3ZrSe8_gen_8748_relaxed__1,3.0588235294117645,1.954499732451312
CrystalLLM-no-sg,formula_Pr2ScCu7_gen_935_relaxed__1_relaxed.cif,-0.00020648912,-2.239182643750487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2ScCu7_gen_935_relaxed__1_relaxed.cif,-0.18050352,Pr2ScCu7_gen_935_relaxed__1,2.857142857142857,1.2453996981544782
CrystalLLM-no-sg,formula_NaPrAs2Pd5_gen_7030_relaxed__1_relaxed.cif,0.0006360188,-2.4114573943460904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPrAs2Pd5_gen_7030_relaxed__1_relaxed.cif,-0.61563504,NaPrAs2Pd5_gen_7030_relaxed__1,3.5555555555555554,2.006163342807532
CrystalLLM-no-sg,formula_Ni3As_gen_353_relaxed__1_relaxed.cif,6.0465187e-05,-1.894800574962692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni3As_gen_353_relaxed__1_relaxed.cif,-0.23248103,Ni3As_gen_353_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd2Tl4SnTe_gen_8475_relaxed__1_relaxed.cif,0.0012978204,-0.6951696793078985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Tl4SnTe_gen_8475_relaxed__1_relaxed.cif,-0.40568537,Nd2Tl4SnTe_gen_8475_relaxed__1,7.25,1.299038105676658
CrystalLLM-no-sg,formula_NaTmCu2F8_gen_4935_relaxed__1_relaxed.cif,0.9999709,-0.007890437983917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTmCu2F8_gen_4935_relaxed__1_relaxed.cif,-2.8837094,NaTmCu2F8_gen_4935_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_NaInGaSe3_gen_3499_relaxed__1_relaxed.cif,0.0006255321,-4.184696922967921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaInGaSe3_gen_3499_relaxed__1_relaxed.cif,-0.6690327,NaInGaSe3_gen_3499_relaxed__1,2.857142857142857,1.2453996981544782
CrystalLLM-no-sg,formula_Pr2ScIn_gen_7399_relaxed__1_relaxed.cif,-0.0003479682,-1.2177742256146649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2ScIn_gen_7399_relaxed__1_relaxed.cif,-0.22557446,Pr2ScIn_gen_7399_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_NaSn2SbSe4_gen_7262_relaxed__1_relaxed.cif,0.99714744,-1.4444597743972325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSn2SbSe4_gen_7262_relaxed__1_relaxed.cif,-0.6441948,NaSn2SbSe4_gen_7262_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Os3Rh_gen_9752_relaxed__1_relaxed.cif,-0.00074517727,-1.4371118979552575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Os3Rh_gen_9752_relaxed__1_relaxed.cif,-0.019460559,Os3Rh_gen_9752_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nb4Sn_gen_11630_relaxed__1_relaxed.cif,0.0013938732,-1.4969550674388925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb4Sn_gen_11630_relaxed__1_relaxed.cif,0.033900067,Nb4Sn_gen_11630_relaxed__1,9.2,0.7483314773547882
CrystalLLM-no-sg,formula_NdTlHg2_gen_8500_relaxed__1_relaxed.cif,-0.0013670474,-3.2301034496494023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTlHg2_gen_8500_relaxed__1_relaxed.cif,-0.34559438,NdTlHg2_gen_8500_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NdSmZnAu_gen_1474_relaxed__1_relaxed.cif,-0.00091912225,-2.6095623698855674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSmZnAu_gen_1474_relaxed__1_relaxed.cif,-0.25848043,NdSmZnAu_gen_1474_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Nd2GePd3_gen_1498_relaxed__1_relaxed.cif,0.00046979263,-2.285065391431743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2GePd3_gen_1498_relaxed__1_relaxed.cif,-0.5677834,Nd2GePd3_gen_1498_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_NaIn2Cu_gen_7984_relaxed__1_relaxed.cif,-0.00105986,-0.9771333358181342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaIn2Cu_gen_7984_relaxed__1_relaxed.cif,-0.05984135,NaIn2Cu_gen_7984_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_O2_gen_4685_relaxed__1_relaxed.cif,-0.0009662211,-4.648033514348618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_O2_gen_4685_relaxed__1_relaxed.cif,0.81067,O2_gen_4685_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_NaF3_gen_7511_relaxed__1_relaxed.cif,0.00012920052,-7.507283156568924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaF3_gen_7511_relaxed__1_relaxed.cif,-1.4788358,NaF3_gen_7511_relaxed__1,3.25,3.344772040064913
CrystalLLM-no-sg,formula_NdTmZnCd_gen_1072_relaxed__1_relaxed.cif,-0.0010752156,-0.7695438904212868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTmZnCd_gen_1072_relaxed__1_relaxed.cif,-0.07589121,NdTmZnCd_gen_1072_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_NdAlSi_gen_3163_relaxed__1_relaxed.cif,6.757304e-05,-1.6936733310389905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdAlSi_gen_3163_relaxed__1_relaxed.cif,-0.6531134,NdAlSi_gen_3163_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_NaMgSb_gen_11641_relaxed__1_relaxed.cif,1.0006202,-1.0283720646832208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMgSb_gen_11641_relaxed__1_relaxed.cif,-0.48520705,NaMgSb_gen_11641_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_Pb3(SI)2_gen_2966_relaxed__1_relaxed.cif,0.9979805,-0.1591619972134092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pb3(SI)2_gen_2966_relaxed__1_relaxed.cif,-0.62384355,Pb3(SI)2_gen_2966_relaxed__1,3.8333333333333335,0.8975274678557507
CrystalLLM-no-sg,formula_NaTl6Pb_gen_10629_relaxed__1_relaxed.cif,0.00015666708,-8.615159309201792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl6Pb_gen_10629_relaxed__1_relaxed.cif,-0.023328394,NaTl6Pb_gen_10629_relaxed__1,10.285714285714286,1.2777531299998797
CrystalLLM-no-sg,formula_Pr2Sm(TlTe2)3_gen_3213_relaxed__1_relaxed.cif,1.0003288,-8.477201922482826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Sm(TlTe2)3_gen_3213_relaxed__1_relaxed.cif,-1.0881339,Pr2Sm(TlTe2)3_gen_3213_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Nd5Al5Cu2_gen_3536_relaxed__1_relaxed.cif,0.000648953,-2.559400928514512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Al5Cu2_gen_3536_relaxed__1_relaxed.cif,-0.0634974,Nd5Al5Cu2_gen_3536_relaxed__1,3.0,0.7385489458759964
CrystalLLM-no-sg,formula_NdGaTe3_gen_8835_relaxed__1_relaxed.cif,-0.0010784641,-0.2477533124352748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdGaTe3_gen_8835_relaxed__1_relaxed.cif,-0.89570045,NdGaTe3_gen_8835_relaxed__1,5.2,2.9933259094191533
CrystalLLM-no-sg,formula_Pr3(CuNi2)2_gen_9383_relaxed__1_relaxed.cif,-0.0010169372,-2.5643180841774527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr3(CuNi2)2_gen_9383_relaxed__1_relaxed.cif,-0.19429219,Pr3(CuNi2)2_gen_9383_relaxed__1,6.857142857142857,1.4568627181693672
CrystalLLM-no-sg,formula_Nd2Er4Pb3_gen_6565_relaxed__1_relaxed.cif,-0.0006865263,-0.3766962331718859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Er4Pb3_gen_6565_relaxed__1_relaxed.cif,-0.41378257,Nd2Er4Pb3_gen_6565_relaxed__1,6.444444444444445,1.3425606637327303
CrystalLLM-no-sg,formula_Nd4PdRuBr2_gen_4588_relaxed__1_relaxed.cif,-0.00028164685,-0.1079577449041405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4PdRuBr2_gen_4588_relaxed__1_relaxed.cif,-1.1729548,Nd4PdRuBr2_gen_4588_relaxed__1,4.8,1.9390719429665315
CrystalLLM-no-sg,formula_Nd2Er6Sc_gen_9788_relaxed__1_relaxed.cif,-0.0011897236,-0.977130005918046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Er6Sc_gen_9788_relaxed__1_relaxed.cif,0.029667273,Nd2Er6Sc_gen_9788_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pr(MgGe)2_gen_9039_relaxed__1_relaxed.cif,-0.0014914349,-5.0766358086852536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr(MgGe)2_gen_9039_relaxed__1_relaxed.cif,-0.582765,Pr(MgGe)2_gen_9039_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_NdDy2Er_gen_11213_relaxed__1_relaxed.cif,-0.0005974695,-2.5218967482157733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy2Er_gen_11213_relaxed__1_relaxed.cif,1.9173625,NdDy2Er_gen_11213_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Na9Sb_gen_6051_relaxed__1_relaxed.cif,-0.0038599707,-0.379621503074926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Na9Sb_gen_6051_relaxed__1_relaxed.cif,-0.22561574,Na9Sb_gen_6051_relaxed__1,2.4,2.8
CrystalLLM-no-sg,formula_Nd3(DyGa3)2_gen_6656_relaxed__1_relaxed.cif,-6.3702464e-05,-2.1129437807151827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3(DyGa3)2_gen_6656_relaxed__1_relaxed.cif,-0.57395566,Nd3(DyGa3)2_gen_6656_relaxed__1,5.2,1.4
CrystalLLM-no-sg,formula_NaYTl2_gen_1013_relaxed__1_relaxed.cif,-0.0009167753,-1.436566287873411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaYTl2_gen_1013_relaxed__1_relaxed.cif,-0.20984851,NaYTl2_gen_1013_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NaTe2Pb_gen_8418_relaxed__1_relaxed.cif,0.9982382,-0.9200554653274868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTe2Pb_gen_8418_relaxed__1_relaxed.cif,-0.7859045,NaTe2Pb_gen_8418_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr2NdErSe5_gen_9096_relaxed__1_relaxed.cif,0.9999037,-1.013477388747801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2NdErSe5_gen_9096_relaxed__1_relaxed.cif,-2.1186073,Pr2NdErSe5_gen_9096_relaxed__1,5.222222222222222,0.7856742013183862
CrystalLLM-no-sg,formula_NiRu_gen_9807_relaxed__1_relaxed.cif,-0.0014115423,-1.347190126583658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiRu_gen_9807_relaxed__1_relaxed.cif,-0.0057723373,NiRu_gen_9807_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NdSm12In7_gen_10915_relaxed__1_relaxed.cif,0.00035146624,-1.8896765724692168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm12In7_gen_10915_relaxed__1_relaxed.cif,-0.32914644,NdSm12In7_gen_10915_relaxed__1,4.125,1.4947825928876748
CrystalLLM-no-sg,formula_PSCl5_gen_329_relaxed__1_relaxed.cif,1.0024581,-1.5792346816760778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PSCl5_gen_329_relaxed__1_relaxed.cif,-0.87321496,PSCl5_gen_329_relaxed__1,1.375,0.6959705453537527
CrystalLLM-no-sg,formula_NiMoAs2_gen_6324_relaxed__1_relaxed.cif,-0.0007276274,-5.4897081183077014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiMoAs2_gen_6324_relaxed__1_relaxed.cif,-0.27490062,NiMoAs2_gen_6324_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaAs2_gen_7787_relaxed__1_relaxed.cif,-0.003303621,-2.636655846817501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAs2_gen_7787_relaxed__1_relaxed.cif,-0.28133184,NaAs2_gen_7787_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Nd3S5I2_gen_2022_relaxed__1_relaxed.cif,0.9982445,-1.9393360484969235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3S5I2_gen_2022_relaxed__1_relaxed.cif,-1.8778398,Nd3S5I2_gen_2022_relaxed__1,2.8181818181818183,0.8331955809010617
CrystalLLM-no-sg,formula_NaCa2Ga3Pt4_gen_11776_relaxed__1_relaxed.cif,-0.000928618,-9.56704396128376e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCa2Ga3Pt4_gen_11776_relaxed__1_relaxed.cif,-0.7753204,NaCa2Ga3Pt4_gen_11776_relaxed__1,6.0,3.7416573867739413
CrystalLLM-no-sg,formula_Nd2Ho7_gen_622_relaxed__1_relaxed.cif,-0.0005134456,-0.4320871295005147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ho7_gen_622_relaxed__1_relaxed.cif,0.017117903,Nd2Ho7_gen_622_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd12Al2Hg5_gen_8782_relaxed__1_relaxed.cif,-0.00026179105,-0.8056474127008981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd12Al2Hg5_gen_8782_relaxed__1_relaxed.cif,-0.46837282,Nd12Al2Hg5_gen_8782_relaxed__1,5.5,3.0413812651491097
CrystalLLM-no-sg,formula_NdHgPd3_gen_10269_relaxed__1_relaxed.cif,-0.0004911646,-1.768615221492715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHgPd3_gen_10269_relaxed__1_relaxed.cif,-0.52948827,NdHgPd3_gen_10269_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_Nd7Sm2Cd_gen_8276_relaxed__1_relaxed.cif,-0.00025354326,-2.1250761893512164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd7Sm2Cd_gen_8276_relaxed__1_relaxed.cif,0.018496603,Nd7Sm2Cd_gen_8276_relaxed__1,7.777777777777778,4.708804466759354
CrystalLLM-no-sg,formula_NdY5Ag2_gen_11045_relaxed__1_relaxed.cif,-0.0006473735,-4.0537651635434734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY5Ag2_gen_11045_relaxed__1_relaxed.cif,-0.17837186,NdY5Ag2_gen_11045_relaxed__1,8.25,2.8613807855648994
CrystalLLM-no-sg,formula_Nd13Mg3Ga2_gen_7069_relaxed__1_relaxed.cif,0.00041364506,-1.6166967847850886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd13Mg3Ga2_gen_7069_relaxed__1_relaxed.cif,-0.095443845,Nd13Mg3Ga2_gen_7069_relaxed__1,3.176470588235294,1.3820400146436154
CrystalLLM-no-sg,formula_NdDyCu2_gen_5022_relaxed__1_relaxed.cif,-0.00090207905,-2.495295204277799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDyCu2_gen_5022_relaxed__1_relaxed.cif,-0.0724002,NdDyCu2_gen_5022_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Nd4Cd2Ge3Ir_gen_3121_relaxed__1_relaxed.cif,0.0010171458,-7.708840003991074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Cd2Ge3Ir_gen_3121_relaxed__1_relaxed.cif,-0.7253871,Nd4Cd2Ge3Ir_gen_3121_relaxed__1,4.666666666666667,2.748737083745107
CrystalLLM-no-sg,formula_Nd2GaPt2_gen_7358_relaxed__1_relaxed.cif,-0.0011121742,-6.21519165685704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2GaPt2_gen_7358_relaxed__1_relaxed.cif,-1.0578122,Nd2GaPt2_gen_7358_relaxed__1,5.2,2.3151673805580453
CrystalLLM-no-sg,formula_PHCl6_gen_9295_relaxed__1_relaxed.cif,1.0009766,-19.87092482064889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PHCl6_gen_9295_relaxed__1_relaxed.cif,-1.0564185,PHCl6_gen_9295_relaxed__1,1.5,1.0
CrystalLLM-no-sg,formula_P2Pt13_gen_3008_relaxed__1_relaxed.cif,-0.002039466,-0.7945741635330579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_P2Pt13_gen_3008_relaxed__1_relaxed.cif,-0.24639656,P2Pt13_gen_3008_relaxed__1,4.0,2.796101181678127
CrystalLLM-no-sg,formula_Nd2Sm3YSe6_gen_550_relaxed__1_relaxed.cif,-0.0005327165,-0.053583377100715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sm3YSe6_gen_550_relaxed__1_relaxed.cif,-1.8559743,Nd2Sm3YSe6_gen_550_relaxed__1,3.8181818181818183,0.8331955809010617
CrystalLLM-no-sg,formula_Nd2Zn3_gen_863_relaxed__1_relaxed.cif,-0.0008933693,-1.4484193943904595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Zn3_gen_863_relaxed__1_relaxed.cif,-0.33382756,Nd2Zn3_gen_863_relaxed__1,6.0,3.03315017762062
CrystalLLM-no-sg,formula_Pr2ScPb_gen_4756_relaxed__1_relaxed.cif,-0.0011063628,-2.035299101079357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2ScPb_gen_4756_relaxed__1_relaxed.cif,-0.14214763,Pr2ScPb_gen_4756_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_NdSm3Os2_gen_3412_relaxed__1_relaxed.cif,-3.4444034e-05,-1.228974080326927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm3Os2_gen_3412_relaxed__1_relaxed.cif,0.1018146,NdSm3Os2_gen_3412_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Pr2CuCl6_gen_6246_relaxed__1_relaxed.cif,0.0024171434,-3.006190551299634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CuCl6_gen_6246_relaxed__1_relaxed.cif,-2.575479,Pr2CuCl6_gen_6246_relaxed__1,2.888888888888889,1.6629588385661962
CrystalLLM-no-sg,formula_NaEu2Pt_gen_3776_relaxed__1_relaxed.cif,-0.0019318014,-2.2949413449052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaEu2Pt_gen_3776_relaxed__1_relaxed.cif,-0.23968902,NaEu2Pt_gen_3776_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Pr2Al_gen_11344_relaxed__1_relaxed.cif,-0.00036987662,-0.8885233458015449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Al_gen_11344_relaxed__1_relaxed.cif,-0.22497217,Pr2Al_gen_11344_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Nb3Au_gen_8678_relaxed__1_relaxed.cif,0.0013749152,3.4758692396571206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb3Au_gen_8678_relaxed__1_relaxed.cif,0.039573297,Nb3Au_gen_8678_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nb5Sn_gen_6949_relaxed__1_relaxed.cif,0.0014561601,-3.662008903855172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb5Sn_gen_6949_relaxed__1_relaxed.cif,0.027186424,Nb5Sn_gen_6949_relaxed__1,6.4,2.8000000000000003
CrystalLLM-no-sg,formula_Nd3YTl3_gen_10036_relaxed__1_relaxed.cif,0.00036538392,-1.671993267629588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3YTl3_gen_10036_relaxed__1_relaxed.cif,-0.23375937,Nd3YTl3_gen_10036_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_Nd11Ir2Os3_gen_11606_relaxed__1_relaxed.cif,-0.0012531877,-1.861467267302387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd11Ir2Os3_gen_11606_relaxed__1_relaxed.cif,1.2857943,Nd11Ir2Os3_gen_11606_relaxed__1,4.0,1.8257418583505538
CrystalLLM-no-sg,formula_NaTbAu4_gen_1970_relaxed__1_relaxed.cif,-0.002188608,-0.3159462210656699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTbAu4_gen_1970_relaxed__1_relaxed.cif,-0.61852384,NaTbAu4_gen_1970_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NdCrP2Ru_gen_8718_relaxed__1_relaxed.cif,0.0003601238,-3.2092884842588307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdCrP2Ru_gen_8718_relaxed__1_relaxed.cif,-0.83874536,NdCrP2Ru_gen_8718_relaxed__1,6.4,3.826225293941799
CrystalLLM-no-sg,formula_NaDy3(YSe4)2_gen_10111_relaxed__1_relaxed.cif,0.002561301,-0.8193986721775341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaDy3(YSe4)2_gen_10111_relaxed__1_relaxed.cif,-1.9673338,NaDy3(YSe4)2_gen_10111_relaxed__1,5.083333333333333,1.0374916331657278
CrystalLLM-no-sg,formula_NdMgSi3_gen_9693_relaxed__1_relaxed.cif,-0.0010970533,-4.157523669204747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdMgSi3_gen_9693_relaxed__1_relaxed.cif,0.023456886,NdMgSi3_gen_9693_relaxed__1,5.2,3.4292856398964497
CrystalLLM-no-sg,formula_NaPrHg_gen_9256_relaxed__1_relaxed.cif,-0.0027674697,-0.6284520949444143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPrHg_gen_9256_relaxed__1_relaxed.cif,-0.23989373,NaPrHg_gen_9256_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Nb2Fe3Ru_gen_1806_relaxed__1_relaxed.cif,-0.00017862022,-1.2038544648502105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2Fe3Ru_gen_1806_relaxed__1_relaxed.cif,-0.18684565,Nb2Fe3Ru_gen_1806_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_Nd6Bi2As3Se_gen_8521_relaxed__1_relaxed.cif,-0.0025884844,-0.1549459207379926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd6Bi2As3Se_gen_8521_relaxed__1_relaxed.cif,-1.2605257,Nd6Bi2As3Se_gen_8521_relaxed__1,2.4285714285714284,1.178030178747903
CrystalLLM-no-sg,formula_Pb3S4Br2O11_gen_1302_relaxed__1_relaxed.cif,0.9978658,-3.2359851597196463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pb3S4Br2O11_gen_1302_relaxed__1_relaxed.cif,-1.1008481,Pb3S4Br2O11_gen_1302_relaxed__1,1.6842105263157894,0.7292845505553167
CrystalLLM-no-sg,formula_Pr(Tm2Sc)2_gen_840_relaxed__1_relaxed.cif,-0.00048967823,-3.1290252230658426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr(Tm2Sc)2_gen_840_relaxed__1_relaxed.cif,0.021730766,Pr(Tm2Sc)2_gen_840_relaxed__1,8.0,2.6186146828319083
CrystalLLM-no-sg,formula_NaGa(SnSe2)2_gen_6852_relaxed__1_relaxed.cif,0.0010957494,-1.8870945178865408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGa(SnSe2)2_gen_6852_relaxed__1_relaxed.cif,-0.30051774,NaGa(SnSe2)2_gen_6852_relaxed__1,2.375,1.2183492931011204
CrystalLLM-no-sg,formula_Pr2Ge2Pd_gen_10783_relaxed__1_relaxed.cif,0.0005619228,-7.978545401670852e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ge2Pd_gen_10783_relaxed__1_relaxed.cif,-0.7623097,Pr2Ge2Pd_gen_10783_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Nd2SiP_gen_9053_relaxed__1_relaxed.cif,-0.0004748702,-1.2062171250784537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2SiP_gen_9053_relaxed__1_relaxed.cif,-1.0397767,Nd2SiP_gen_9053_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Nd5ErTl6_gen_2812_relaxed__1_relaxed.cif,0.00056318194,-1.0004539061746125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5ErTl6_gen_2812_relaxed__1_relaxed.cif,-0.37099636,Nd5ErTl6_gen_2812_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Nd2PdRh_gen_11231_relaxed__1_relaxed.cif,-8.197501e-05,-0.991017948203605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2PdRh_gen_11231_relaxed__1_relaxed.cif,-0.7169986,Nd2PdRh_gen_11231_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NdSnPt_gen_8166_relaxed__1_relaxed.cif,0.00038200617,-0.9212329373095977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSnPt_gen_8166_relaxed__1_relaxed.cif,-1.0222553,NdSnPt_gen_8166_relaxed__1,5.0,2.8284271247461903
CrystalLLM-no-sg,formula_Pr2ZnHg6_gen_4389_relaxed__1_relaxed.cif,-0.0019182637,-0.5388510029309012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2ZnHg6_gen_4389_relaxed__1_relaxed.cif,-0.37558967,Pr2ZnHg6_gen_4389_relaxed__1,5.875,2.9341736485763756
CrystalLLM-no-sg,formula_Nd4(Mg3Pd)3_gen_2864_relaxed__1_relaxed.cif,-0.0015092865,-3.152305872824126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4(Mg3Pd)3_gen_2864_relaxed__1_relaxed.cif,-0.18743792,Nd4(Mg3Pd)3_gen_2864_relaxed__1,5.818181818181818,3.1281182789245916
CrystalLLM-no-sg,formula_Na9Ag5_gen_5261_relaxed__1_relaxed.cif,-0.0021512397,-0.8614913856571139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Na9Ag5_gen_5261_relaxed__1_relaxed.cif,-0.10381648,Na9Ag5_gen_5261_relaxed__1,5.466666666666667,1.2036980056845192
CrystalLLM-no-sg,formula_Nd2AlC2_gen_8203_relaxed__1_relaxed.cif,0.0012680627,-5.620312008850714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2AlC2_gen_8203_relaxed__1_relaxed.cif,-0.24940506,Nd2AlC2_gen_8203_relaxed__1,2.8,1.4696938456699067
CrystalLLM-no-sg,formula_NaSm3Se5_gen_5590_relaxed__1_relaxed.cif,0.9993259,-0.2894146504773867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSm3Se5_gen_5590_relaxed__1_relaxed.cif,-1.9479597,NaSm3Se5_gen_5590_relaxed__1,3.5555555555555554,0.6849348892187751
CrystalLLM-no-sg,formula_Nd3Sm(DyS3)2_gen_970_relaxed__1_relaxed.cif,0.9993967,-0.1301761053051675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Sm(DyS3)2_gen_970_relaxed__1_relaxed.cif,-2.3018692,Nd3Sm(DyS3)2_gen_970_relaxed__1,4.461538461538462,0.7457969011409737
CrystalLLM-no-sg,formula_Nd6P2CSe3_gen_3068_relaxed__1_relaxed.cif,0.001083374,-5.542322852685348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd6P2CSe3_gen_3068_relaxed__1_relaxed.cif,-1.6050042,Nd6P2CSe3_gen_3068_relaxed__1,4.0,1.8708286933869707
CrystalLLM-no-sg,formula_Nd2YErAs4_gen_4484_relaxed__1_relaxed.cif,-0.0005944893,-2.970412748714499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2YErAs4_gen_4484_relaxed__1_relaxed.cif,-0.6036709,Nd2YErAs4_gen_4484_relaxed__1,3.3333333333333335,2.2110831935702664
CrystalLLM-no-sg,formula_Pr2Sm(DySe2)3_gen_9473_relaxed__1_relaxed.cif,1.0001929,-0.0529546076966634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Sm(DySe2)3_gen_9473_relaxed__1_relaxed.cif,-1.9002005,Pr2Sm(DySe2)3_gen_9473_relaxed__1,4.3076923076923075,1.2639751327042295
CrystalLLM-no-sg,formula_NaCaTlO3_gen_8472_relaxed__1_relaxed.cif,0.0011640117,-4.26352431481556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCaTlO3_gen_8472_relaxed__1_relaxed.cif,-1.4338621,NaCaTlO3_gen_8472_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_NaGaSn2_gen_2248_relaxed__1_relaxed.cif,0.0045529567,-0.7697728315012412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGaSn2_gen_2248_relaxed__1_relaxed.cif,-0.08781781,NaGaSn2_gen_2248_relaxed__1,5.5,3.774917217635375
CrystalLLM-no-sg,formula_Nd4Tm3O13_gen_7588_relaxed__1_relaxed.cif,0.071771964,-2.3728436489162235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Tm3O13_gen_7588_relaxed__1_relaxed.cif,-3.2868466,Nd4Tm3O13_gen_7588_relaxed__1,3.4705882352941178,1.78614428831635
CrystalLLM-no-sg,formula_NaSr8In3H2_gen_10010_relaxed__1_relaxed.cif,-0.0019080192,-1.383828622843431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr8In3H2_gen_10010_relaxed__1_relaxed.cif,-0.08842666,NaSr8In3H2_gen_10010_relaxed__1,4.0,3.8078865529319543
CrystalLLM-no-sg,formula_Nd5Ni2_gen_699_relaxed__1_relaxed.cif,-0.00011186674,-0.0892308529426815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Ni2_gen_699_relaxed__1_relaxed.cif,-0.29173523,Nd5Ni2_gen_699_relaxed__1,5.2,1.9390719429665315
CrystalLLM-no-sg,formula_NaCeCo_gen_2069_relaxed__1_relaxed.cif,-0.00044773892,-3.871638151701357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCeCo_gen_2069_relaxed__1_relaxed.cif,0.50405276,NaCeCo_gen_2069_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_OsPt5_gen_9516_relaxed__1_relaxed.cif,-0.0011587739,-8.391201185884383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_OsPt5_gen_9516_relaxed__1_relaxed.cif,0.025454864,OsPt5_gen_9516_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr2CuRh_gen_7835_relaxed__1_relaxed.cif,-0.00048895925,-0.0697690644311378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CuRh_gen_7835_relaxed__1_relaxed.cif,-0.45321357,Pr2CuRh_gen_7835_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_NaZn2F6_gen_7427_relaxed__1_relaxed.cif,1.0008615,-3.355755354836936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZn2F6_gen_7427_relaxed__1_relaxed.cif,-2.508165,NaZn2F6_gen_7427_relaxed__1,3.5555555555555554,1.7708197167232473
CrystalLLM-no-sg,formula_Pb3F7_gen_654_relaxed__1_relaxed.cif,0.9985124,-12.245255307494906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pb3F7_gen_654_relaxed__1_relaxed.cif,-2.6262841,Pb3F7_gen_654_relaxed__1,3.0,2.32379000772445
CrystalLLM-no-sg,formula_NbGaO4_gen_9912_relaxed__1_relaxed.cif,1.0013262,-2.14219773482549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbGaO4_gen_9912_relaxed__1_relaxed.cif,-2.6644464,NbGaO4_gen_9912_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Nd3Y4Ho3Tm2_gen_10601_relaxed__1_relaxed.cif,-7.293373e-05,-2.467860238176158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Y4Ho3Tm2_gen_10601_relaxed__1_relaxed.cif,0.13965309,Nd3Y4Ho3Tm2_gen_10601_relaxed__1,6.25,2.277608394786075
CrystalLLM-no-sg,formula_NaTl2Se3_gen_2544_relaxed__1_relaxed.cif,0.9994718,-1.4514448542916845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2Se3_gen_2544_relaxed__1_relaxed.cif,-0.6273031,NaTl2Se3_gen_2544_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_NdDy(HoSb2)2_gen_9586_relaxed__1_relaxed.cif,-0.00093592703,-2.697881539416807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy(HoSb2)2_gen_9586_relaxed__1_relaxed.cif,-0.28887463,NdDy(HoSb2)2_gen_9586_relaxed__1,3.7142857142857144,3.0572763655760995
CrystalLLM-no-sg,formula_PS2_gen_2870_relaxed__1_relaxed.cif,-0.00022770837,-4.479055557382274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PS2_gen_2870_relaxed__1_relaxed.cif,-0.42025203,PS2_gen_2870_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaTl2(CdIn)2_gen_2377_relaxed__1_relaxed.cif,-0.0009851232,-0.5037044531067404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2(CdIn)2_gen_2377_relaxed__1_relaxed.cif,-0.058064014,NaTl2(CdIn)2_gen_2377_relaxed__1,6.0,1.3093073414159542
CrystalLLM-no-sg,formula_Nb7BTeI11_gen_5032_relaxed__1_relaxed.cif,0.0014557131,-3.998606116516626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb7BTeI11_gen_5032_relaxed__1_relaxed.cif,0.8588927,Nb7BTeI11_gen_5032_relaxed__1,2.857142857142857,1.8844151368961313
CrystalLLM-no-sg,formula_NdErCdAu_gen_10901_relaxed__1_relaxed.cif,-0.0008752644,-2.253432021481314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdErCdAu_gen_10901_relaxed__1_relaxed.cif,0.25265628,NdErCdAu_gen_10901_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NbCl3_gen_2642_relaxed__1_relaxed.cif,-0.0003804192,-1.8311386173090407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbCl3_gen_2642_relaxed__1_relaxed.cif,-1.7707262,NbCl3_gen_2642_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Pd2Rh3_gen_5516_relaxed__1_relaxed.cif,-0.001665391,-3.0063655657970845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd2Rh3_gen_5516_relaxed__1_relaxed.cif,0.30244735,Pd2Rh3_gen_5516_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_PdW_gen_4881_relaxed__1_relaxed.cif,-0.00039601699,-2.8180900746539352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PdW_gen_4881_relaxed__1_relaxed.cif,0.10612449,PdW_gen_4881_relaxed__1,7.0,0.0
CrystalLLM-no-sg,formula_NaMgTlSn2_gen_9743_relaxed__1_relaxed.cif,0.0007805154,-3.970013706446576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMgTlSn2_gen_9743_relaxed__1_relaxed.cif,0.006407276,NaMgTlSn2_gen_9743_relaxed__1,2.8,0.7483314773547882
CrystalLLM-no-sg,formula_NdDy2As3_gen_8343_relaxed__1_relaxed.cif,-0.0013250709,-2.9616593435344085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy2As3_gen_8343_relaxed__1_relaxed.cif,-0.88546085,NdDy2As3_gen_8343_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_NaBiAu2_gen_10528_relaxed__1_relaxed.cif,-0.0030466914,-0.1668178249779065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaBiAu2_gen_10528_relaxed__1_relaxed.cif,-0.2800302,NaBiAu2_gen_10528_relaxed__1,5.5,1.6583123951777
CrystalLLM-no-sg,formula_Pr2NiHg_gen_9482_relaxed__1_relaxed.cif,-0.00062762946,-1.153569007116708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2NiHg_gen_9482_relaxed__1_relaxed.cif,-0.3802225,Pr2NiHg_gen_9482_relaxed__1,9.5,1.5
CrystalLLM-no-sg,formula_NaCoPIr2_gen_4397_relaxed__1_relaxed.cif,-0.00083488226,-7.128371510222453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCoPIr2_gen_4397_relaxed__1_relaxed.cif,0.5476725,NaCoPIr2_gen_4397_relaxed__1,4.0,4.0
CrystalLLM-no-sg,formula_Nd2Al2Cu3Si2_gen_9821_relaxed__1_relaxed.cif,-3.707409e-05,-0.7490752551800717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Al2Cu3Si2_gen_9821_relaxed__1_relaxed.cif,-0.42013806,Nd2Al2Cu3Si2_gen_9821_relaxed__1,6.0,3.8172540616821107
CrystalLLM-no-sg,formula_Nd2MnSb4Pd3_gen_7143_relaxed__1_relaxed.cif,-0.0007603988,-0.5740954529728896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2MnSb4Pd3_gen_7143_relaxed__1_relaxed.cif,-0.44322836,Nd2MnSb4Pd3_gen_7143_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd2YAl_gen_11371_relaxed__1_relaxed.cif,-0.00028940663,-1.0063707138131645e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2YAl_gen_11371_relaxed__1_relaxed.cif,-0.15441862,Nd2YAl_gen_11371_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Nd4Ga3Hg2_gen_3266_relaxed__1_relaxed.cif,-0.0006464347,-1.7585482908739265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Ga3Hg2_gen_3266_relaxed__1_relaxed.cif,-0.30016315,Nd4Ga3Hg2_gen_3266_relaxed__1,5.111111111111111,2.1829869671542776
CrystalLLM-no-sg,formula_NdSm3Cu4_gen_11548_relaxed__1_relaxed.cif,0.0001956895,-2.018308852493294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm3Cu4_gen_11548_relaxed__1_relaxed.cif,-0.15744196,NdSm3Cu4_gen_11548_relaxed__1,3.5,1.5
CrystalLLM-no-sg,formula_Nd3NiBr4_gen_1481_relaxed__1_relaxed.cif,0.005247891,-1.7286362026085234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3NiBr4_gen_1481_relaxed__1_relaxed.cif,-1.4574101,Nd3NiBr4_gen_1481_relaxed__1,2.75,1.6393596310755
CrystalLLM-no-sg,formula_NaMg6Pb13_gen_2932_relaxed__1_relaxed.cif,-0.000926286,-0.5319636159654922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMg6Pb13_gen_2932_relaxed__1_relaxed.cif,-0.0942687,NaMg6Pb13_gen_2932_relaxed__1,5.857142857142857,3.2261685116103473
CrystalLLM-no-sg,formula_Pr2ErCd6Ag_gen_4308_relaxed__1_relaxed.cif,-0.0018276945,-1.185816637806524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2ErCd6Ag_gen_4308_relaxed__1_relaxed.cif,-0.2917049,Pr2ErCd6Ag_gen_4308_relaxed__1,10.8,1.4696938456699067
CrystalLLM-no-sg,formula_Pd5Au3_gen_3715_relaxed__1_relaxed.cif,-2.8572977e-06,-6.987784919469593e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd5Au3_gen_3715_relaxed__1_relaxed.cif,-0.0074836314,Pd5Au3_gen_3715_relaxed__1,10.5,0.8660254037844386
CrystalLLM-no-sg,formula_NaPbCl4_gen_2313_relaxed__1_relaxed.cif,0.9997661,-9.754150166970029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPbCl4_gen_2313_relaxed__1_relaxed.cif,-1.6827112,NaPbCl4_gen_2313_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_Nd5Dy2Cd_gen_9273_relaxed__1_relaxed.cif,-0.0008166991,-1.926254526156957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Dy2Cd_gen_9273_relaxed__1_relaxed.cif,0.44719604,Nd5Dy2Cd_gen_9273_relaxed__1,6.5,0.8660254037844386
CrystalLLM-no-sg,formula_O2F_gen_11959_relaxed__1_relaxed.cif,0.9994447,-1.3234480661835617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_O2F_gen_11959_relaxed__1_relaxed.cif,-0.28968686,O2F_gen_11959_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Pr2YTl_gen_6890_relaxed__1_relaxed.cif,-0.00096245855,-1.5831884098608766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2YTl_gen_6890_relaxed__1_relaxed.cif,-0.09813904,Pr2YTl_gen_6890_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_NaLi2Bi_gen_11412_relaxed__1_relaxed.cif,0.99004245,-8.095353076943603e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2Bi_gen_11412_relaxed__1_relaxed.cif,-0.42256188,NaLi2Bi_gen_11412_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NdY3Co_gen_990_relaxed__1_relaxed.cif,-0.00022919476,-9.093592727048453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY3Co_gen_990_relaxed__1_relaxed.cif,-0.13866928,NdY3Co_gen_990_relaxed__1,2.4,1.8547236990991407
CrystalLLM-no-sg,formula_NaGaCl4_gen_4707_relaxed__1_relaxed.cif,0.99987555,-0.7298954374484298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGaCl4_gen_4707_relaxed__1_relaxed.cif,-1.7519735,NaGaCl4_gen_4707_relaxed__1,3.0,2.160246899469287
CrystalLLM-no-sg,formula_Nd11(ErTl2)3_gen_2012_relaxed__1_relaxed.cif,9.818748e-05,-2.149242038790464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd11(ErTl2)3_gen_2012_relaxed__1_relaxed.cif,-0.22985125,Nd11(ErTl2)3_gen_2012_relaxed__1,6.571428571428571,3.4992710611188254
CrystalLLM-no-sg,formula_NaCd5In3_gen_7339_relaxed__1_relaxed.cif,-0.002400145,-0.0223871223547122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd5In3_gen_7339_relaxed__1_relaxed.cif,-0.07366952,NaCd5In3_gen_7339_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ni2B2Ru_gen_1260_relaxed__1_relaxed.cif,-0.0014162026,-1.4859184040330762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni2B2Ru_gen_1260_relaxed__1_relaxed.cif,-0.28568476,Ni2B2Ru_gen_1260_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_PHPt5Rh3_gen_10300_relaxed__1_relaxed.cif,-0.0031769127,-33.27711733481759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PHPt5Rh3_gen_10300_relaxed__1_relaxed.cif,0.30759797,PHPt5Rh3_gen_10300_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_Nd5Se2Br3_gen_11947_relaxed__1_relaxed.cif,-0.0007462576,-1.1885672600358366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5Se2Br3_gen_11947_relaxed__1_relaxed.cif,-1.5857079,Nd5Se2Br3_gen_11947_relaxed__1,3.8,0.9797958971132712
CrystalLLM-no-sg,formula_Nd2RuRh_gen_6531_relaxed__1_relaxed.cif,-0.00017867982,-9.930518705157196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2RuRh_gen_6531_relaxed__1_relaxed.cif,-0.4158326,Nd2RuRh_gen_6531_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NbTe2_gen_7592_relaxed__1_relaxed.cif,0.0008117333,-6.49215154953079e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbTe2_gen_7592_relaxed__1_relaxed.cif,-0.5249348,NbTe2_gen_7592_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Nd(SbRh2)2_gen_1523_relaxed__1_relaxed.cif,-0.001543887,-2.044064179318124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(SbRh2)2_gen_1523_relaxed__1_relaxed.cif,-0.40396202,Nd(SbRh2)2_gen_1523_relaxed__1,6.166666666666667,1.0671873729054748
CrystalLLM-no-sg,formula_Pd2Pb13Au3_gen_7969_relaxed__1_relaxed.cif,-9.423867e-05,-7.406442609873142e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd2Pb13Au3_gen_7969_relaxed__1_relaxed.cif,-0.12390499,Pd2Pb13Au3_gen_7969_relaxed__1,4.8,1.4696938456699067
CrystalLLM-no-sg,formula_NiBRh_gen_3021_relaxed__1_relaxed.cif,-0.0020157546,-1.505026104940036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiBRh_gen_3021_relaxed__1_relaxed.cif,-0.35075915,NiBRh_gen_3021_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_NdIn3_gen_11333_relaxed__1_relaxed.cif,0.00091423094,-1.1254102830325345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdIn3_gen_11333_relaxed__1_relaxed.cif,-0.46214658,NdIn3_gen_11333_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NaBr2F15_gen_11714_relaxed__1_relaxed.cif,1.000734,-0.8474771244882409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaBr2F15_gen_11714_relaxed__1_relaxed.cif,-1.6465327,NaBr2F15_gen_11714_relaxed__1,1.75,1.299038105676658
CrystalLLM-no-sg,formula_Pr2SnPb_gen_1945_relaxed__1_relaxed.cif,-0.0004121773,-0.9776410696642754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SnPb_gen_1945_relaxed__1_relaxed.cif,-0.70632017,Pr2SnPb_gen_1945_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd2Cu4Ge3Pd_gen_9046_relaxed__1_relaxed.cif,-0.0014070123,-1.3698821564904846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Cu4Ge3Pd_gen_9046_relaxed__1_relaxed.cif,-0.4353668,Nd2Cu4Ge3Pd_gen_9046_relaxed__1,4.2,2.4819347291981715
CrystalLLM-no-sg,formula_Nd3Zn2Pd_gen_4824_relaxed__1_relaxed.cif,0.00057044625,-3.782262464504189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Zn2Pd_gen_4824_relaxed__1_relaxed.cif,-0.41425416,Nd3Zn2Pd_gen_4824_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_NaTlInSn_gen_3050_relaxed__1_relaxed.cif,9.736046e-05,-0.9593751210217084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTlInSn_gen_3050_relaxed__1_relaxed.cif,-0.08709426,NaTlInSn_gen_3050_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_NaEuHgSb_gen_662_relaxed__1_relaxed.cif,-0.0013465807,-1.0908176737997302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaEuHgSb_gen_662_relaxed__1_relaxed.cif,-0.6865752,NaEuHgSb_gen_662_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaLaTlAg_gen_3652_relaxed__1_relaxed.cif,0.00011787936,-1.863271093042621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLaTlAg_gen_3652_relaxed__1_relaxed.cif,-0.037574664,NaLaTlAg_gen_3652_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Pr2EuIn_gen_4726_relaxed__1_relaxed.cif,-0.00080952793,-0.5277522494873861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2EuIn_gen_4726_relaxed__1_relaxed.cif,-0.2624391,Pr2EuIn_gen_4726_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_NdErHg3_gen_5831_relaxed__1_relaxed.cif,-0.0013621375,-2.086223013645876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdErHg3_gen_5831_relaxed__1_relaxed.cif,0.5193188,NdErHg3_gen_5831_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_NaSr3Ag2_gen_10066_relaxed__1_relaxed.cif,-0.002165474,1.8587117920315863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr3Ag2_gen_10066_relaxed__1_relaxed.cif,-0.14619178,NaSr3Ag2_gen_10066_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NaCuCl3_gen_1216_relaxed__1_relaxed.cif,-8.638576e-05,-3.2395255990181147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCuCl3_gen_1216_relaxed__1_relaxed.cif,-1.3185389,NaCuCl3_gen_1216_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Nd(SmIr)2_gen_363_relaxed__1_relaxed.cif,4.8018992e-05,-1.546538222260503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(SmIr)2_gen_363_relaxed__1_relaxed.cif,-0.61065114,Nd(SmIr)2_gen_363_relaxed__1,4.6,0.4898979485566356
CrystalLLM-no-sg,formula_NdAlNi4_gen_5968_relaxed__1_relaxed.cif,-0.00012845173,-0.3270576210433356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdAlNi4_gen_5968_relaxed__1_relaxed.cif,-0.446851,NdAlNi4_gen_5968_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_NbAlO4_gen_5953_relaxed__1_relaxed.cif,0.004377082,-2.069629628379809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbAlO4_gen_5953_relaxed__1_relaxed.cif,-3.1848788,NbAlO4_gen_5953_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Nd4ZrS6_gen_7603_relaxed__1_relaxed.cif,0.99955,-7.543461023174566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4ZrS6_gen_7603_relaxed__1_relaxed.cif,-2.2065825,Nd4ZrS6_gen_7603_relaxed__1,4.428571428571429,1.2936264483053455
CrystalLLM-no-sg,formula_Nd2AlGa3Cu4_gen_8092_relaxed__1_relaxed.cif,0.00034201145,-2.5925215913662205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2AlGa3Cu4_gen_8092_relaxed__1_relaxed.cif,-0.3389743,Nd2AlGa3Cu4_gen_8092_relaxed__1,5.8,3.249615361854384
CrystalLLM-no-sg,formula_Nd2CdPb_gen_3830_relaxed__1_relaxed.cif,-4.7504902e-05,-5.945508628635984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2CdPb_gen_3830_relaxed__1_relaxed.cif,-0.47882497,Nd2CdPb_gen_3830_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_NaLiCa2F5_gen_9486_relaxed__1_relaxed.cif,0.9981178,-2.0237892789148986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLiCa2F5_gen_9486_relaxed__1_relaxed.cif,-3.8607779,NaLiCa2F5_gen_9486_relaxed__1,3.5,2.1213203435596424
CrystalLLM-no-sg,formula_Nd(ZnPd5)2_gen_10958_relaxed__1_relaxed.cif,0.0001934655,-1.1624231380476314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(ZnPd5)2_gen_10958_relaxed__1_relaxed.cif,-0.28595322,Nd(ZnPd5)2_gen_10958_relaxed__1,7.090909090909091,0.9958591954639383
CrystalLLM-no-sg,formula_Nd5NiAg_gen_2454_relaxed__1_relaxed.cif,-0.0002653934,-1.6628447469140666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5NiAg_gen_2454_relaxed__1_relaxed.cif,0.0010516346,Nd5NiAg_gen_2454_relaxed__1,5.333333333333333,2.357022603955158
CrystalLLM-no-sg,formula_Nd2Sn3Rh4Au_gen_3027_relaxed__1_relaxed.cif,0.0008367114,-0.384817544859982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sn3Rh4Au_gen_3027_relaxed__1_relaxed.cif,-0.5810423,Nd2Sn3Rh4Au_gen_3027_relaxed__1,5.0,2.5071326821120348
CrystalLLM-no-sg,formula_NdSmHg2_gen_8967_relaxed__1_relaxed.cif,-0.0016203746,-1.0056606992765366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSmHg2_gen_8967_relaxed__1_relaxed.cif,-0.4496331,NdSmHg2_gen_8967_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_NaSc(SnS2)2_gen_2219_relaxed__1_relaxed.cif,0.0022570342,-3.0606107698717304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSc(SnS2)2_gen_2219_relaxed__1_relaxed.cif,-1.2180715,NaSc(SnS2)2_gen_2219_relaxed__1,3.0,2.0
CrystalLLM-no-sg,formula_NiPt2Rh_gen_6146_relaxed__1_relaxed.cif,-0.00079637393,-2.7439606015647504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiPt2Rh_gen_6146_relaxed__1_relaxed.cif,0.27985582,NiPt2Rh_gen_6146_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Nb2S3_gen_7844_relaxed__1_relaxed.cif,0.0006843321,-1.3071430398755582e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2S3_gen_7844_relaxed__1_relaxed.cif,-1.4077023,Nb2S3_gen_7844_relaxed__1,4.6,1.0198039027185568
CrystalLLM-no-sg,formula_NaPr3(AgS3)2_gen_2112_relaxed__1_relaxed.cif,1.0006305,-0.0661874549772544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaPr3(AgS3)2_gen_2112_relaxed__1_relaxed.cif,-1.6759738,NaPr3(AgS3)2_gen_2112_relaxed__1,3.1666666666666665,1.9075871903765995
CrystalLLM-no-sg,formula_NbCoNi_gen_189_relaxed__1_relaxed.cif,-0.00034876168,-5.39550183086724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbCoNi_gen_189_relaxed__1_relaxed.cif,1.4805939,NbCoNi_gen_189_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_NiIrRh2_gen_4029_relaxed__1_relaxed.cif,-0.0017187148,-4.8225441519270857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiIrRh2_gen_4029_relaxed__1_relaxed.cif,-0.026899055,NiIrRh2_gen_4029_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NdSI2_gen_11355_relaxed__1_relaxed.cif,0.0038801245,-9.244329678762012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSI2_gen_11355_relaxed__1_relaxed.cif,-0.7836274,NdSI2_gen_11355_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_NdHoGa2_gen_3778_relaxed__1_relaxed.cif,-0.00071175396,-8.485855408707745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdHoGa2_gen_3778_relaxed__1_relaxed.cif,-0.61468613,NdHoGa2_gen_3778_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pr2Al2Ag3_gen_5474_relaxed__1_relaxed.cif,-0.0006426908,-2.8754286204939485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Al2Ag3_gen_5474_relaxed__1_relaxed.cif,-0.33457077,Pr2Al2Ag3_gen_5474_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_Pr(BiPb3)2_gen_1142_relaxed__1_relaxed.cif,0.00011180714,-1.2322032986906986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr(BiPb3)2_gen_1142_relaxed__1_relaxed.cif,-0.11158095,Pr(BiPb3)2_gen_1142_relaxed__1,4.857142857142857,2.9485382057928993
CrystalLLM-no-sg,formula_NaLi5In7_gen_5780_relaxed__1_relaxed.cif,-0.003040813,-2.037858216331509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi5In7_gen_5780_relaxed__1_relaxed.cif,-0.22644547,NaLi5In7_gen_5780_relaxed__1,3.125,1.899835519196333
CrystalLLM-no-sg,formula_Nd4Dy2Hg2Pb3_gen_10318_relaxed__1_relaxed.cif,-0.001005277,-0.7004434800303706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4Dy2Hg2Pb3_gen_10318_relaxed__1_relaxed.cif,-0.38042367,Nd4Dy2Hg2Pb3_gen_10318_relaxed__1,5.5,2.29128784747792
CrystalLLM-no-sg,formula_NaTb(TmSe2)2_gen_5457_relaxed__1_relaxed.cif,-0.0012796596,-9.21882149219808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTb(TmSe2)2_gen_5457_relaxed__1_relaxed.cif,-2.1357555,NaTb(TmSe2)2_gen_5457_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_Pr2PCl_gen_9238_relaxed__1_relaxed.cif,-0.0017922521,-0.4285551736967619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2PCl_gen_9238_relaxed__1_relaxed.cif,-1.8124112,Pr2PCl_gen_9238_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PdAuBr4_gen_5572_relaxed__1_relaxed.cif,0.9998492,-1.152029751474385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PdAuBr4_gen_5572_relaxed__1_relaxed.cif,-0.5813789,PdAuBr4_gen_5572_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-no-sg,formula_NaSc5O6_gen_8924_relaxed__1_relaxed.cif,0.00046425313,-9.407625116893132e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSc5O6_gen_8924_relaxed__1_relaxed.cif,-3.211562,NaSc5O6_gen_8924_relaxed__1,5.5,1.118033988749895
CrystalLLM-no-sg,formula_NaLiI2_gen_5423_relaxed__1_relaxed.cif,0.99899983,-1.2687145808650736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLiI2_gen_5423_relaxed__1_relaxed.cif,-1.2668703,NaLiI2_gen_5423_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr2CoCu2_gen_3824_relaxed__1_relaxed.cif,-0.0001716651,-1.5899374167263811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CoCu2_gen_3824_relaxed__1_relaxed.cif,-0.121540874,Pr2CoCu2_gen_3824_relaxed__1,3.2,1.469693845669907
CrystalLLM-no-sg,formula_NdSm3HoSc_gen_7763_relaxed__1_relaxed.cif,-0.00046157837,-1.6319416622548732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm3HoSc_gen_7763_relaxed__1_relaxed.cif,0.0464115,NdSm3HoSc_gen_7763_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_Nd2GaAs4_gen_7656_relaxed__1_relaxed.cif,-0.0023045167,-2.248779923226375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2GaAs4_gen_7656_relaxed__1_relaxed.cif,-0.88105357,Nd2GaAs4_gen_7656_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_Pr2Dy2Sb2H_gen_7282_relaxed__1_relaxed.cif,-0.0006800853,-1.147684057454945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Dy2Sb2H_gen_7282_relaxed__1_relaxed.cif,-0.95377624,Pr2Dy2Sb2H_gen_7282_relaxed__1,7.25,3.6996621467371855
CrystalLLM-no-sg,formula_Nd2B3Ru2_gen_1362_relaxed__1_relaxed.cif,-0.0016445741,-11.063752178538795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2B3Ru2_gen_1362_relaxed__1_relaxed.cif,0.0031851828,Nd2B3Ru2_gen_1362_relaxed__1,2.0,0.7559289460184544
CrystalLLM-no-sg,formula_Nd(CoC)2_gen_11277_relaxed__1_relaxed.cif,-0.00022381544,-10.669178032690647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd(CoC)2_gen_11277_relaxed__1_relaxed.cif,1.0076582,Nd(CoC)2_gen_11277_relaxed__1,3.6,3.3823069050575527
CrystalLLM-no-sg,formula_NdYTe_gen_638_relaxed__1_relaxed.cif,0.0029112846,-4.2028676279770246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdYTe_gen_638_relaxed__1_relaxed.cif,-1.0686797,NdYTe_gen_638_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_NaAs2RuPt_gen_5885_relaxed__1_relaxed.cif,-0.00078876317,-1.9068663597690445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAs2RuPt_gen_5885_relaxed__1_relaxed.cif,-0.45898265,NaAs2RuPt_gen_5885_relaxed__1,3.6,1.4966629547095767
CrystalLLM-no-sg,formula_Pr2Zn3Ir2_gen_6871_relaxed__1_relaxed.cif,-0.0010071881,-2.476237388175224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Zn3Ir2_gen_6871_relaxed__1_relaxed.cif,-0.28347877,Pr2Zn3Ir2_gen_6871_relaxed__1,6.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Pd(AuBr2)2_gen_10072_relaxed__1_relaxed.cif,-0.0033381768,-1.142091645658836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pd(AuBr2)2_gen_10072_relaxed__1_relaxed.cif,-0.49450633,Pd(AuBr2)2_gen_10072_relaxed__1,1.7142857142857142,0.45175395145262565
CrystalLLM-no-sg,formula_Pr2Nd3Al2_gen_1689_relaxed__1_relaxed.cif,-1.3485551e-06,-5.064544386449689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Nd3Al2_gen_1689_relaxed__1_relaxed.cif,0.3800839,Pr2Nd3Al2_gen_1689_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaHg2Pb_gen_8596_relaxed__1_relaxed.cif,-0.002248492,-0.3764961109584742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaHg2Pb_gen_8596_relaxed__1_relaxed.cif,-0.12194981,NaHg2Pb_gen_8596_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_NdY4Rh5_gen_11958_relaxed__1_relaxed.cif,-0.001016859,-3.1887300111559624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY4Rh5_gen_11958_relaxed__1_relaxed.cif,-0.6709043,NdY4Rh5_gen_11958_relaxed__1,2.888888888888889,2.6434171674156266
CrystalLLM-no-sg,formula_Nd5As6Pb_gen_2967_relaxed__1_relaxed.cif,-0.0009827502,-2.435662877546952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd5As6Pb_gen_2967_relaxed__1_relaxed.cif,-0.6995152,Nd5As6Pb_gen_2967_relaxed__1,5.111111111111111,3.381138678822875
CrystalLLM-no-sg,formula_Nd13Dy2_gen_1214_relaxed__1_relaxed.cif,-0.0001670532,-4.327272755628902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd13Dy2_gen_1214_relaxed__1_relaxed.cif,0.017866716,Nd13Dy2_gen_1214_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd3ErAs4_gen_70_relaxed__1_relaxed.cif,-0.001291018,-3.240947165671132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3ErAs4_gen_70_relaxed__1_relaxed.cif,0.019995093,Nd3ErAs4_gen_70_relaxed__1,5.142857142857143,3.313546715640915
CrystalLLM-no-sg,formula_Nd2TlPd6_gen_4856_relaxed__1_relaxed.cif,-0.00035381317,-1.7824172541363064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2TlPd6_gen_4856_relaxed__1_relaxed.cif,-0.44386312,Nd2TlPd6_gen_4856_relaxed__1,6.444444444444445,1.7708197167232473
CrystalLLM-no-sg,formula_NaYSb2_gen_415_relaxed__1_relaxed.cif,0.99881566,-2.01721150765923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaYSb2_gen_415_relaxed__1_relaxed.cif,-0.9274869,NaYSb2_gen_415_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PbSe_gen_119_relaxed__1_relaxed.cif,-0.0013044588,-1.6569126905919918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_PbSe_gen_119_relaxed__1_relaxed.cif,-0.06450744,PbSe_gen_119_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pr2Ga3Hg_gen_4525_relaxed__1_relaxed.cif,-0.00085059926,-0.0320128917279051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Ga3Hg_gen_4525_relaxed__1_relaxed.cif,-0.6225207,Pr2Ga3Hg_gen_4525_relaxed__1,5.5,3.547299442298794
CrystalLLM-no-sg,formula_NdScIn2_gen_10644_relaxed__1_relaxed.cif,-8.168444e-05,-7.694081607684944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdScIn2_gen_10644_relaxed__1_relaxed.cif,-0.4752788,NdScIn2_gen_10644_relaxed__1,5.75,2.48746859276655
CrystalLLM-no-sg,formula_Nd2Cl3_gen_5157_relaxed__1_relaxed.cif,1.0008762,-0.0407256609465913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Cl3_gen_5157_relaxed__1_relaxed.cif,-2.7367835,Nd2Cl3_gen_5157_relaxed__1,4.5,2.598076211353316
CrystalLLM-no-sg,formula_NdTmTlAg_gen_2574_relaxed__1_relaxed.cif,0.00022881106,-2.044741978001486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTmTlAg_gen_2574_relaxed__1_relaxed.cif,0.38557455,NdTmTlAg_gen_2574_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaZn(I3Br)2_gen_2032_relaxed__1_relaxed.cif,-0.045590296,-2.70215904266552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaZn(I3Br)2_gen_2032_relaxed__1_relaxed.cif,-0.6384164,NaZn(I3Br)2_gen_2032_relaxed__1,2.875,1.4523687548277813
CrystalLLM-no-sg,formula_Nd2ZnRu2_gen_3035_relaxed__1_relaxed.cif,0.0008918643,-2.5848824542912894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2ZnRu2_gen_3035_relaxed__1_relaxed.cif,-0.20736155,Nd2ZnRu2_gen_3035_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_Nd3In2_gen_2631_relaxed__1_relaxed.cif,0.0010594539,-1.7608342773468049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3In2_gen_2631_relaxed__1_relaxed.cif,-0.44143727,Nd3In2_gen_2631_relaxed__1,7.142857142857143,1.8070158058105026
CrystalLLM-no-sg,formula_NaAs8Pt11_gen_6329_relaxed__1_relaxed.cif,0.99778354,-1.683536756831554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAs8Pt11_gen_6329_relaxed__1_relaxed.cif,-0.070889436,NaAs8Pt11_gen_6329_relaxed__1,3.8,0.9797958971132712
CrystalLLM-no-sg,formula_Nb6Te8Mo_gen_8158_relaxed__1_relaxed.cif,0.0022484995,-2.083255269894833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb6Te8Mo_gen_8158_relaxed__1_relaxed.cif,-0.15873052,Nb6Te8Mo_gen_8158_relaxed__1,6.0,1.7888543819998317
CrystalLLM-no-sg,formula_Nb3Co2Pd3_gen_4040_relaxed__1_relaxed.cif,0.00020429492,-8.491778839578127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb3Co2Pd3_gen_4040_relaxed__1_relaxed.cif,-0.39214808,Nb3Co2Pd3_gen_4040_relaxed__1,7.5,2.7386127875258306
CrystalLLM-no-sg,formula_NaMgP2O7_gen_2626_relaxed__1_relaxed.cif,-0.00040236115,-1.9130160128490727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaMgP2O7_gen_2626_relaxed__1_relaxed.cif,-1.7915492,NaMgP2O7_gen_2626_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_NdGa3Ni_gen_7479_relaxed__1_relaxed.cif,-0.0012764484,7.260538927818633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdGa3Ni_gen_7479_relaxed__1_relaxed.cif,-0.6025912,NdGa3Ni_gen_7479_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_NaCaYSn_gen_8554_relaxed__1_relaxed.cif,0.0049562827,-2.5643720233179867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCaYSn_gen_8554_relaxed__1_relaxed.cif,0.15085167,NaCaYSn_gen_8554_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_NdTmTe2_gen_2749_relaxed__1_relaxed.cif,0.0011731908,-1.3847911476539485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdTmTe2_gen_2749_relaxed__1_relaxed.cif,-1.53111,NdTmTe2_gen_2749_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NiSO4_gen_2038_relaxed__1_relaxed.cif,0.00033961982,-10.69085186954969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiSO4_gen_2038_relaxed__1_relaxed.cif,-1.040666,NiSO4_gen_2038_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_Pr2MgAlGa6_gen_4832_relaxed__1_relaxed.cif,-0.00018169358,2.7749265392429247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2MgAlGa6_gen_4832_relaxed__1_relaxed.cif,-0.38475406,Pr2MgAlGa6_gen_4832_relaxed__1,7.142857142857143,4.61143211187685
CrystalLLM-no-sg,formula_NaSr2Mg_gen_7513_relaxed__1_relaxed.cif,-0.00032024086,-1.2658676943427088e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr2Mg_gen_7513_relaxed__1_relaxed.cif,-0.022299305,NaSr2Mg_gen_7513_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nd3(CoSn)2_gen_1407_relaxed__1_relaxed.cif,-3.23914e-05,-6.706283017244556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3(CoSn)2_gen_1407_relaxed__1_relaxed.cif,0.028082654,Nd3(CoSn)2_gen_1407_relaxed__1,1.7142857142857142,0.45175395145262565
CrystalLLM-no-sg,formula_NaTlRuNO7_gen_7315_relaxed__1_relaxed.cif,0.9986881,-0.3247213603813392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTlRuNO7_gen_7315_relaxed__1_relaxed.cif,-1.2191675,NaTlRuNO7_gen_7315_relaxed__1,2.125,1.4523687548277813
CrystalLLM-no-sg,formula_NaInPb_gen_9484_relaxed__1_relaxed.cif,-0.0019534566,-0.6520164395464453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaInPb_gen_9484_relaxed__1_relaxed.cif,-0.09125232,NaInPb_gen_9484_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_NaCd2Ga_gen_3941_relaxed__1_relaxed.cif,-0.0028545521,-0.0354900980997756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd2Ga_gen_3941_relaxed__1_relaxed.cif,-0.11447863,NaCd2Ga_gen_3941_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd2Ge4RuPt3_gen_11544_relaxed__1_relaxed.cif,5.4437667e-05,-1.087763624632061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ge4RuPt3_gen_11544_relaxed__1_relaxed.cif,-0.8464565,Nd2Ge4RuPt3_gen_11544_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_NbNiAs_gen_7627_relaxed__1_relaxed.cif,-0.00042400882,-1.68601691315115e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbNiAs_gen_7627_relaxed__1_relaxed.cif,-0.5656283,NbNiAs_gen_7627_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_Pr2Al3Si2_gen_386_relaxed__1_relaxed.cif,0.00045814365,-5.68123291076859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Al3Si2_gen_386_relaxed__1_relaxed.cif,-0.49672592,Pr2Al3Si2_gen_386_relaxed__1,3.7142857142857144,0.6998542122237652
CrystalLLM-no-sg,formula_Nd2PbBr2_gen_11941_relaxed__1_relaxed.cif,0.00088556483,-0.4487593124888893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2PbBr2_gen_11941_relaxed__1_relaxed.cif,-1.2959852,Nd2PbBr2_gen_11941_relaxed__1,3.6,1.2000000000000002
CrystalLLM-no-sg,formula_Pr2AsI_gen_3504_relaxed__1_relaxed.cif,-0.0008811243,6.397536981250217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2AsI_gen_3504_relaxed__1_relaxed.cif,-1.4491565,Pr2AsI_gen_3504_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Nb2Tl3CrTe6_gen_1526_relaxed__1_relaxed.cif,0.0021027848,-0.3115696651355634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2Tl3CrTe6_gen_1526_relaxed__1_relaxed.cif,-0.5393269,Nb2Tl3CrTe6_gen_1526_relaxed__1,3.0,1.224744871391589
CrystalLLM-no-sg,formula_Pr2Tm4MgS8_gen_9766_relaxed__1_relaxed.cif,-0.0009238422,-2.0902063353661524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Tm4MgS8_gen_9766_relaxed__1_relaxed.cif,-2.1725655,Pr2Tm4MgS8_gen_9766_relaxed__1,4.375,1.1110243021644486
CrystalLLM-no-sg,formula_Nd2TaWN6_gen_5753_relaxed__1_relaxed.cif,0.0026148781,-5.238906101656736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2TaWN6_gen_5753_relaxed__1_relaxed.cif,-1.3044554,Nd2TaWN6_gen_5753_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_NaSnSb2_gen_186_relaxed__1_relaxed.cif,0.00016212463,-2.315444147219785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSnSb2_gen_186_relaxed__1_relaxed.cif,-0.17533593,NaSnSb2_gen_186_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Nd2SbSe_gen_7498_relaxed__1_relaxed.cif,-8.723885e-05,-7.96682595020209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2SbSe_gen_7498_relaxed__1_relaxed.cif,-1.7027817,Nd2SbSe_gen_7498_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NdSiB_gen_9057_relaxed__1_relaxed.cif,-0.00017519295,-7.700968518701539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSiB_gen_9057_relaxed__1_relaxed.cif,0.020917118,NdSiB_gen_9057_relaxed__1,3.5,2.8722813232690143
CrystalLLM-no-sg,formula_NiPPd_gen_11492_relaxed__1_relaxed.cif,0.00061634183,-1.3561408899612746e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiPPd_gen_11492_relaxed__1_relaxed.cif,-0.52676266,NiPPd_gen_11492_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_NdY2ScP4_gen_2898_relaxed__1_relaxed.cif,-0.0010586753,-1.7258098005176084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdY2ScP4_gen_2898_relaxed__1_relaxed.cif,-1.5103822,NdY2ScP4_gen_2898_relaxed__1,3.0,2.5
CrystalLLM-no-sg,formula_NdSm2(ErAs2)3_gen_9562_relaxed__1_relaxed.cif,-0.002167318,-2.837097900506103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm2(ErAs2)3_gen_9562_relaxed__1_relaxed.cif,-0.9614898,NdSm2(ErAs2)3_gen_9562_relaxed__1,6.181818181818182,2.7242407388675813
CrystalLLM-no-sg,formula_NaLi2Cd_gen_696_relaxed__1_relaxed.cif,-0.0019778274,-3.290515275875605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2Cd_gen_696_relaxed__1_relaxed.cif,-0.10091828,NaLi2Cd_gen_696_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Pr2InPb_gen_3698_relaxed__1_relaxed.cif,0.00012796,-1.277775892787333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2InPb_gen_3698_relaxed__1_relaxed.cif,-0.55048335,Pr2InPb_gen_3698_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Nd2ZnRh_gen_10980_relaxed__1_relaxed.cif,-0.00010546297,-0.8749066509776389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2ZnRh_gen_10980_relaxed__1_relaxed.cif,-0.53063315,Nd2ZnRh_gen_10980_relaxed__1,8.0,1.4142135623730951
CrystalLLM-no-sg,formula_NaTl2Cl9_gen_8501_relaxed__1_relaxed.cif,1.0028558,-2.9813735508840087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2Cl9_gen_8501_relaxed__1_relaxed.cif,-1.1082289,NaTl2Cl9_gen_8501_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_NaLi2ErI6_gen_11270_relaxed__1_relaxed.cif,0.99707437,-0.0824518177715497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi2ErI6_gen_11270_relaxed__1_relaxed.cif,-1.446531,NaLi2ErI6_gen_11270_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_NdMgCdAu_gen_7507_relaxed__1_relaxed.cif,-0.00031685084,-1.9738290840101085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdMgCdAu_gen_7507_relaxed__1_relaxed.cif,-0.052745223,NdMgCdAu_gen_7507_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NdCuSb2_gen_10529_relaxed__1_relaxed.cif,-0.00093087927,7.762167326838867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdCuSb2_gen_10529_relaxed__1_relaxed.cif,-0.7509078,NdCuSb2_gen_10529_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_NbAl_gen_1818_relaxed__1_relaxed.cif,0.0017527938,-5.729181090407943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbAl_gen_1818_relaxed__1_relaxed.cif,-0.38275123,NbAl_gen_1818_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nd2SmY4Sc_gen_11111_relaxed__1_relaxed.cif,-0.0004357919,-4.000404617747087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2SmY4Sc_gen_11111_relaxed__1_relaxed.cif,0.74272156,Nd2SmY4Sc_gen_11111_relaxed__1,4.222222222222222,2.096440251568134
CrystalLLM-no-sg,formula_Nd8Er2Al_gen_3891_relaxed__1_relaxed.cif,0.0007396899,-2.124851386952266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd8Er2Al_gen_3891_relaxed__1_relaxed.cif,-0.073971465,Nd8Er2Al_gen_3891_relaxed__1,5.25,3.4550687402713134
CrystalLLM-no-sg,formula_NaTlInPb_gen_7634_relaxed__1_relaxed.cif,-0.0008748621,-1.80869517725244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTlInPb_gen_7634_relaxed__1_relaxed.cif,-0.031160653,NaTlInPb_gen_7634_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaCd2Pd_gen_8192_relaxed__1_relaxed.cif,-0.0007616356,-6.770320978021655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCd2Pd_gen_8192_relaxed__1_relaxed.cif,-0.26737013,NaCd2Pd_gen_8192_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NdAlCu2_gen_2520_relaxed__1_relaxed.cif,0.00033213943,-5.3035309789170615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdAlCu2_gen_2520_relaxed__1_relaxed.cif,0.15084934,NdAlCu2_gen_2520_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_Nd2Sm3Er6Mg_gen_11445_relaxed__1_relaxed.cif,-0.0011816621,-3.067377876418903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Sm3Er6Mg_gen_11445_relaxed__1_relaxed.cif,-0.07141268,Nd2Sm3Er6Mg_gen_11445_relaxed__1,7.5,2.533114025595111
CrystalLLM-no-sg,formula_Ni2SnGe_gen_1603_relaxed__1_relaxed.cif,0.00074380636,-7.54140113717596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni2SnGe_gen_1603_relaxed__1_relaxed.cif,-0.22890061,Ni2SnGe_gen_1603_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Nd8OsPt3Cl4_gen_390_relaxed__1_relaxed.cif,0.0033907294,-1.0152296796314761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd8OsPt3Cl4_gen_390_relaxed__1_relaxed.cif,-1.6662959,Nd8OsPt3Cl4_gen_390_relaxed__1,4.25,0.75
CrystalLLM-no-sg,formula_NdBePt3_gen_9119_relaxed__1_relaxed.cif,-0.0012893826,-1.3822681006105593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdBePt3_gen_9119_relaxed__1_relaxed.cif,-0.918849,NdBePt3_gen_9119_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_Ni(RhSe3)2_gen_5417_relaxed__1_relaxed.cif,0.0009024404,-0.9794987073999204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Ni(RhSe3)2_gen_5417_relaxed__1_relaxed.cif,-0.6495352,Ni(RhSe3)2_gen_5417_relaxed__1,3.4,1.3564659966250536
CrystalLLM-no-sg,formula_NdDy2Ir_gen_1177_relaxed__1_relaxed.cif,-0.00042812154,-1.6958680186964945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy2Ir_gen_1177_relaxed__1_relaxed.cif,-0.4886568,NdDy2Ir_gen_1177_relaxed__1,5.0,4.123105625617661
CrystalLLM-no-sg,formula_Pr2MgRh2_gen_7979_relaxed__1_relaxed.cif,-0.00094728544,1.0601255723991761e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2MgRh2_gen_7979_relaxed__1_relaxed.cif,-0.5941821,Pr2MgRh2_gen_7979_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_NaVF6_gen_8948_relaxed__1_relaxed.cif,1.0020901,-0.3674834097165718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaVF6_gen_8948_relaxed__1_relaxed.cif,-3.0079138,NaVF6_gen_8948_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Nd4AlGe3_gen_5440_relaxed__1_relaxed.cif,-7.968396e-06,-1.9182684162810144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4AlGe3_gen_5440_relaxed__1_relaxed.cif,-0.67759323,Nd4AlGe3_gen_5440_relaxed__1,3.4444444444444446,2.7125679146074893
CrystalLLM-no-sg,formula_NaSr(PbCl4)2_gen_4010_relaxed__1_relaxed.cif,1.001594,-1.4668253819986312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr(PbCl4)2_gen_4010_relaxed__1_relaxed.cif,-1.917193,NaSr(PbCl4)2_gen_4010_relaxed__1,3.5,1.4433756729740645
CrystalLLM-no-sg,formula_NdSm2Pt_gen_6108_relaxed__1_relaxed.cif,-0.0007125065,-0.4104875720873291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSm2Pt_gen_6108_relaxed__1_relaxed.cif,-0.6023158,NdSm2Pt_gen_6108_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_NdMgScPt2_gen_7217_relaxed__1_relaxed.cif,-0.0025745966,-4.019559713380192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdMgScPt2_gen_7217_relaxed__1_relaxed.cif,-0.5673903,NdMgScPt2_gen_7217_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Nd3Hg4_gen_1991_relaxed__1_relaxed.cif,-0.0013597608,-7.071018606075527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Hg4_gen_1991_relaxed__1_relaxed.cif,-0.60272044,Nd3Hg4_gen_1991_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-no-sg,formula_NaCa3(TmSe3)2_gen_4269_relaxed__1_relaxed.cif,0.0009769127,-1.599119979082845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCa3(TmSe3)2_gen_4269_relaxed__1_relaxed.cif,-2.0060093,NaCa3(TmSe3)2_gen_4269_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Nd2(TlIn)3_gen_6594_relaxed__1_relaxed.cif,0.0011513755,-2.1872187554067013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2(TlIn)3_gen_6594_relaxed__1_relaxed.cif,-0.19141158,Nd2(TlIn)3_gen_6594_relaxed__1,4.666666666666667,2.494438257849294
CrystalLLM-no-sg,formula_NaTl2SbBr6_gen_3491_relaxed__1_relaxed.cif,-0.0025070347,-2.348810399800126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaTl2SbBr6_gen_3491_relaxed__1_relaxed.cif,-0.86494076,NaTl2SbBr6_gen_3491_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_NbPd6Au_gen_6013_relaxed__1_relaxed.cif,0.0002633743,-1.0580773749813009e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbPd6Au_gen_6013_relaxed__1_relaxed.cif,-0.2716201,NbPd6Au_gen_6013_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_Pr2Nd3HoTe6_gen_7145_relaxed__1_relaxed.cif,-0.00032477826,-0.3528745033973829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Nd3HoTe6_gen_7145_relaxed__1_relaxed.cif,-1.2671447,Pr2Nd3HoTe6_gen_7145_relaxed__1,4.8,1.4696938456699067
CrystalLLM-no-sg,formula_NaSeF3_gen_1258_relaxed__1_relaxed.cif,0.99903524,-10.224258977833736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSeF3_gen_1258_relaxed__1_relaxed.cif,-2.1152918,NaSeF3_gen_1258_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_NaSr2Hg7_gen_7711_relaxed__1_relaxed.cif,-0.0014578775,-0.5531921267399179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSr2Hg7_gen_7711_relaxed__1_relaxed.cif,-0.34540695,NaSr2Hg7_gen_7711_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_NaGa3Au_gen_6219_relaxed__1_relaxed.cif,-0.0019876063,-0.9049490314131572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGa3Au_gen_6219_relaxed__1_relaxed.cif,-0.26773056,NaGa3Au_gen_6219_relaxed__1,6.4,2.8000000000000003
CrystalLLM-no-sg,formula_Nb2GaPd_gen_10320_relaxed__1_relaxed.cif,0.0019106418,-0.086339055552872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2GaPd_gen_10320_relaxed__1_relaxed.cif,-0.37089318,Nb2GaPd_gen_10320_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Nd3Hg_gen_11724_relaxed__1_relaxed.cif,-0.00081346184,-0.5794861018571342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd3Hg_gen_11724_relaxed__1_relaxed.cif,-0.12796083,Nd3Hg_gen_11724_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_NdI3_gen_2552_relaxed__1_relaxed.cif,-0.0040543303,-2.271988906800355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdI3_gen_2552_relaxed__1_relaxed.cif,-0.4318578,NdI3_gen_2552_relaxed__1,3.7142857142857144,4.199125273342592
CrystalLLM-no-sg,formula_NdPRuN_gen_304_relaxed__1_relaxed.cif,-0.0020199046,-1.4140914577053342e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdPRuN_gen_304_relaxed__1_relaxed.cif,-1.2091148,NdPRuN_gen_304_relaxed__1,1.75,1.299038105676658
CrystalLLM-no-sg,formula_NdSc2Al_gen_3990_relaxed__1_relaxed.cif,-0.0006704852,-1.7638077205584333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSc2Al_gen_3990_relaxed__1_relaxed.cif,-0.20628424,NdSc2Al_gen_3990_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_NaCaPt_gen_11103_relaxed__1_relaxed.cif,-0.0006588176,-0.5850770392551278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCaPt_gen_11103_relaxed__1_relaxed.cif,-0.06484347,NaCaPt_gen_11103_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Nb2V3W5_gen_2094_relaxed__1_relaxed.cif,0.00063126534,-3.30718097089234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2V3W5_gen_2094_relaxed__1_relaxed.cif,0.073703945,Nb2V3W5_gen_2094_relaxed__1,5.75,2.48746859276655
CrystalLLM-no-sg,formula_NaGa2SnAu_gen_769_relaxed__1_relaxed.cif,0.0016215853,-1.8927554319514388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaGa2SnAu_gen_769_relaxed__1_relaxed.cif,-0.18228336,NaGa2SnAu_gen_769_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Pr2SmHoAs4_gen_1336_relaxed__1_relaxed.cif,-0.00089363754,-5.3969582782801326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2SmHoAs4_gen_1336_relaxed__1_relaxed.cif,-1.1134082,Pr2SmHoAs4_gen_1336_relaxed__1,4.2,2.6
CrystalLLM-no-sg,formula_NdYSnPb_gen_5506_relaxed__1_relaxed.cif,-0.0009518899,-2.388884342637083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdYSnPb_gen_5506_relaxed__1_relaxed.cif,0.05836408,NdYSnPb_gen_5506_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_NaCaScF6_gen_7041_relaxed__1_relaxed.cif,1.0003228,-1.7192541906605042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCaScF6_gen_7041_relaxed__1_relaxed.cif,-4.003423,NaCaScF6_gen_7041_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-no-sg,formula_Pr2DyGa5_gen_11559_relaxed__1_relaxed.cif,-0.00075451285,-1.5587325020463525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2DyGa5_gen_11559_relaxed__1_relaxed.cif,-0.5966996,Pr2DyGa5_gen_11559_relaxed__1,4.0,2.3570226039551585
CrystalLLM-no-sg,formula_Nd6TlGe2Te3_gen_753_relaxed__1_relaxed.cif,0.0003232062,-2.2224538289616134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd6TlGe2Te3_gen_753_relaxed__1_relaxed.cif,-0.8062941,Nd6TlGe2Te3_gen_753_relaxed__1,4.75,1.920286436967152
CrystalLLM-no-sg,formula_Nd2Ni3Ge4Rh_gen_2420_relaxed__1_relaxed.cif,-0.00030079111,-0.0411476409649008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Ni3Ge4Rh_gen_2420_relaxed__1_relaxed.cif,-0.7384144,Nd2Ni3Ge4Rh_gen_2420_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_NaLi5CdBiBr12_gen_5671_relaxed__1_relaxed.cif,0.9966469,-0.2420955786257793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaLi5CdBiBr12_gen_5671_relaxed__1_relaxed.cif,-1.3561528,NaLi5CdBiBr12_gen_5671_relaxed__1,3.388888888888889,1.0076865081787252
CrystalLLM-no-sg,formula_Pr2CdRu_gen_231_relaxed__1_relaxed.cif,-0.00020055473,-1.4885670580198944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2CdRu_gen_231_relaxed__1_relaxed.cif,-0.171851,Pr2CdRu_gen_231_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_NaCa2MgHg2_gen_558_relaxed__1_relaxed.cif,-0.001365345,-0.3214707035778709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCa2MgHg2_gen_558_relaxed__1_relaxed.cif,-0.39344853,NaCa2MgHg2_gen_558_relaxed__1,7.0,1.224744871391589
CrystalLLM-no-sg,formula_NdPd2Pb_gen_1423_relaxed__1_relaxed.cif,0.00063796714,-1.0682449486410086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdPd2Pb_gen_1423_relaxed__1_relaxed.cif,-0.65899813,NdPd2Pb_gen_1423_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nb4ZnRh_gen_7523_relaxed__1_relaxed.cif,-0.00017187744,-1.1742138394430649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb4ZnRh_gen_7523_relaxed__1_relaxed.cif,-0.18967654,Nb4ZnRh_gen_7523_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Nd2SnAuSe5_gen_9048_relaxed__1_relaxed.cif,0.0024602227,-1.4384910410700114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2SnAuSe5_gen_9048_relaxed__1_relaxed.cif,-1.1036749,Nd2SnAuSe5_gen_9048_relaxed__1,3.7777777777777777,2.249828525701843
CrystalLLM-no-sg,formula_NdSmCr2O8_gen_4993_relaxed__1_relaxed.cif,0.00030156225,-6.682307481123136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdSmCr2O8_gen_4993_relaxed__1_relaxed.cif,-2.2242026,NdSmCr2O8_gen_4993_relaxed__1,2.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Nd4InAg5_gen_3739_relaxed__1_relaxed.cif,0.0008865148,-0.8429309612688641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4InAg5_gen_3739_relaxed__1_relaxed.cif,-0.28830498,Nd4InAg5_gen_3739_relaxed__1,6.857142857142857,3.356382892705923
CrystalLLM-no-sg,formula_NiAuSe2_gen_1746_relaxed__1_relaxed.cif,-5.6296587e-05,-0.1726207100718687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiAuSe2_gen_1746_relaxed__1_relaxed.cif,-0.2538417,NiAuSe2_gen_1746_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_NaAgSe_gen_1881_relaxed__1_relaxed.cif,0.9960891,-0.2120305040924701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaAgSe_gen_1881_relaxed__1_relaxed.cif,-0.6670474,NaAgSe_gen_1881_relaxed__1,3.6666666666666665,0.9428090415820635
CrystalLLM-no-sg,formula_Pr2Si_gen_7762_relaxed__1_relaxed.cif,-0.0005424209,-0.5630511256110633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Si_gen_7762_relaxed__1_relaxed.cif,-0.57247627,Pr2Si_gen_7762_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Nd8SiBi5Sb2_gen_3885_relaxed__1_relaxed.cif,4.633516e-05,-0.0118865766832304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd8SiBi5Sb2_gen_3885_relaxed__1_relaxed.cif,-0.7445508,Nd8SiBi5Sb2_gen_3885_relaxed__1,2.909090909090909,2.0205555246266247
CrystalLLM-no-sg,formula_NaH3Rh_gen_3775_relaxed__1_relaxed.cif,-0.002391629,-4.393103699585169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaH3Rh_gen_3775_relaxed__1_relaxed.cif,-0.3506478,NaH3Rh_gen_3775_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Nd4InPbO_gen_9884_relaxed__1_relaxed.cif,0.0009421259,-5.393411119577751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4InPbO_gen_9884_relaxed__1_relaxed.cif,-0.84555686,Nd4InPbO_gen_9884_relaxed__1,2.5714285714285716,1.2936264483053452
CrystalLLM-no-sg,formula_NaCoTe_gen_1614_relaxed__1_relaxed.cif,0.00025153905,5.499727948530141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaCoTe_gen_1614_relaxed__1_relaxed.cif,-0.28628147,NaCoTe_gen_1614_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Nb2AlC_gen_7740_relaxed__1_relaxed.cif,0.0015774891,-6.44628080039308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nb2AlC_gen_7740_relaxed__1_relaxed.cif,0.12900949,Nb2AlC_gen_7740_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Na_gen_6896_relaxed__1_relaxed.cif,-0.003915429,-2.3737536569438453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Na_gen_6896_relaxed__1_relaxed.cif,0.047336325,Na_gen_6896_relaxed__1,4.5,4.330127018922194
CrystalLLM-no-sg,formula_NdBC_gen_10238_relaxed__1_relaxed.cif,0.00092025846,-4.014136636647968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdBC_gen_10238_relaxed__1_relaxed.cif,-0.4136525,NdBC_gen_10238_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Nd4(TmMg)3_gen_193_relaxed__1_relaxed.cif,0.00017326698,-0.380476262133904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd4(TmMg)3_gen_193_relaxed__1_relaxed.cif,-0.013283461,Nd4(TmMg)3_gen_193_relaxed__1,10.8,1.8330302779823362
CrystalLLM-no-sg,formula_Pr2Nd2Cu3Pd_gen_3466_relaxed__1_relaxed.cif,-0.00041523576,-2.1291157136206023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr2Nd2Cu3Pd_gen_3466_relaxed__1_relaxed.cif,-0.31220505,Pr2Nd2Cu3Pd_gen_3466_relaxed__1,3.4285714285714284,2.1285234893930487
CrystalLLM-no-sg,formula_Nd2Tm3Pd2_gen_10442_relaxed__1_relaxed.cif,0.00049582124,-1.544610541138913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd2Tm3Pd2_gen_10442_relaxed__1_relaxed.cif,-0.5079107,Nd2Tm3Pd2_gen_10442_relaxed__1,7.142857142857143,3.8332593899996397
CrystalLLM-no-sg,formula_NdDy(ZnGa)2_gen_8736_relaxed__1_relaxed.cif,-0.00032778457,-1.590544169696303e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NdDy(ZnGa)2_gen_8736_relaxed__1_relaxed.cif,-0.50433576,NdDy(ZnGa)2_gen_8736_relaxed__1,4.25,2.48746859276655
CrystalLLM-no-sg,formula_NiPSe_gen_8841_relaxed__1_relaxed.cif,0.0005002022,-3.1679212482978096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NiPSe_gen_8841_relaxed__1_relaxed.cif,-0.37410897,NiPSe_gen_8841_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_NaSb3O8_gen_4917_relaxed__1_relaxed.cif,0.0006150156,-5.008158581917916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSb3O8_gen_4917_relaxed__1_relaxed.cif,-0.997293,NaSb3O8_gen_4917_relaxed__1,3.8333333333333335,2.91070819942883
CrystalLLM-no-sg,formula_Pr(Ni2Sn3)2_gen_5180_relaxed__1_relaxed.cif,-0.000648357,-123.95184943381668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Pr(Ni2Sn3)2_gen_5180_relaxed__1_relaxed.cif,-0.067486234,Pr(Ni2Sn3)2_gen_5180_relaxed__1,3.6315789473684212,4.343301270690055
CrystalLLM-no-sg,formula_NbVW2_gen_11302_relaxed__1_relaxed.cif,0.0017354079,-5.8486855853419175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NbVW2_gen_11302_relaxed__1_relaxed.cif,-0.061554275,NbVW2_gen_11302_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Nd8Te3S3N_gen_3178_relaxed__1_relaxed.cif,0.0020755269,-2.340151310437322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_Nd8Te3S3N_gen_3178_relaxed__1_relaxed.cif,-1.7185647,Nd8Te3S3N_gen_3178_relaxed__1,2.7142857142857144,2.1852940772540506
CrystalLLM-no-sg,formula_NaSiPd3_gen_4445_relaxed__1_relaxed.cif,-0.00047712773,-4.008966908552453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part1/formula_NaSiPd3_gen_4445_relaxed__1_relaxed.cif,-0.5529169,NaSiPd3_gen_4445_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_LiCo2Ag2MoF12_gen_3081_relaxed__1_relaxed.cif,1.0004417,-0.4038822288599031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCo2Ag2MoF12_gen_3081_relaxed__1_relaxed.cif,-1.6601932,LiCo2Ag2MoF12_gen_3081_relaxed__1,1.9444444444444444,1.2234841969747354
CrystalLLM-no-sg,formula_LaCl2_gen_4061_relaxed__1_relaxed.cif,0.0013026707,-8.835269128981902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCl2_gen_4061_relaxed__1_relaxed.cif,-2.6209776,LaCl2_gen_4061_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Li2Ho3MnAl3_gen_10778_relaxed__1_relaxed.cif,-0.0013377145,-2.322930870396128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Ho3MnAl3_gen_10778_relaxed__1_relaxed.cif,-0.23491289,Li2Ho3MnAl3_gen_10778_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_Li2LaCeGa2_gen_1737_relaxed__1_relaxed.cif,-0.0013165846,-1.6949270658677575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2LaCeGa2_gen_1737_relaxed__1_relaxed.cif,-0.31781074,Li2LaCeGa2_gen_1737_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-no-sg,formula_LiCe3S4_gen_1507_relaxed__1_relaxed.cif,0.00075585395,-6.453821437852746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCe3S4_gen_1507_relaxed__1_relaxed.cif,-1.957694,LiCe3S4_gen_1507_relaxed__1,2.75,0.9682458365518543
CrystalLLM-no-sg,formula_Li2Pr3(Ga2Ag)2_gen_1935_relaxed__1_relaxed.cif,-0.0015867837,-2.047946174261953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Pr3(Ga2Ag)2_gen_1935_relaxed__1_relaxed.cif,-0.4012019,Li2Pr3(Ga2Ag)2_gen_1935_relaxed__1,2.909090909090909,3.1175323999058637
CrystalLLM-no-sg,formula_Li8S7_gen_6476_relaxed__1_relaxed.cif,0.0019093677,-6.621698411837214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li8S7_gen_6476_relaxed__1_relaxed.cif,-1.1832411,Li8S7_gen_6476_relaxed__1,2.8461538461538463,1.7473564140923918
CrystalLLM-no-sg,formula_Li3Mg5Tl2_gen_6704_relaxed__1_relaxed.cif,-0.0010977536,-1.615978119873104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Mg5Tl2_gen_6704_relaxed__1_relaxed.cif,-0.11364399,Li3Mg5Tl2_gen_6704_relaxed__1,5.714285714285714,1.5319721849662296
CrystalLLM-no-sg,formula_Li3Fe3O5F_gen_3548_relaxed__1_relaxed.cif,0.99922407,-0.2528252101853905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Fe3O5F_gen_3548_relaxed__1_relaxed.cif,-1.7915691,Li3Fe3O5F_gen_3548_relaxed__1,3.1666666666666665,1.2133516482134197
CrystalLLM-no-sg,formula_LaCu2Ni3_gen_2722_relaxed__1_relaxed.cif,-0.00038348883,5.091897181178477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCu2Ni3_gen_2722_relaxed__1_relaxed.cif,-0.27099586,LaCu2Ni3_gen_2722_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_LiCd3InSn_gen_11888_relaxed__1_relaxed.cif,-0.00092321634,-0.1547391183047288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCd3InSn_gen_11888_relaxed__1_relaxed.cif,-0.14824134,LiCd3InSn_gen_11888_relaxed__1,6.5,0.7637626158259734
CrystalLLM-no-sg,formula_LaBe2GeN_gen_6652_relaxed__1_relaxed.cif,0.9970081,-0.922701127978146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaBe2GeN_gen_6652_relaxed__1_relaxed.cif,-0.72475696,LaBe2GeN_gen_6652_relaxed__1,2.0,0.8944271909999159
CrystalLLM-no-sg,formula_Li2YErSe4_gen_11754_relaxed__1_relaxed.cif,0.99892414,-0.6418274195606548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2YErSe4_gen_11754_relaxed__1_relaxed.cif,-1.8186868,Li2YErSe4_gen_11754_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiEu2Ga_gen_8486_relaxed__1_relaxed.cif,-0.0013303161,-8.936035046775647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEu2Ga_gen_8486_relaxed__1_relaxed.cif,-0.28257078,LiEu2Ga_gen_8486_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_LaHoInAg_gen_11313_relaxed__1_relaxed.cif,0.0009223968,-0.9603494671490552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHoInAg_gen_11313_relaxed__1_relaxed.cif,-0.20940626,LaHoInAg_gen_11313_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_LaTb2RuO8_gen_4001_relaxed__1_relaxed.cif,0.1104194,-0.5705115463367317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb2RuO8_gen_4001_relaxed__1_relaxed.cif,-2.4406433,LaTb2RuO8_gen_4001_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Li4Mg2InHg_gen_6937_relaxed__1_relaxed.cif,-0.0015355647,-14.308679982714205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Mg2InHg_gen_6937_relaxed__1_relaxed.cif,-0.2154074,Li4Mg2InHg_gen_6937_relaxed__1,2.6666666666666665,1.763834207376394
CrystalLLM-no-sg,formula_LiCaGe2Ir_gen_2555_relaxed__1_relaxed.cif,0.0020902902,-9.023664612109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaGe2Ir_gen_2555_relaxed__1_relaxed.cif,-0.46831405,LiCaGe2Ir_gen_2555_relaxed__1,3.6,2.332380757938121
CrystalLLM-no-sg,formula_LaZn2_gen_2581_relaxed__1_relaxed.cif,-0.0005225353,-0.1181015636215126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaZn2_gen_2581_relaxed__1_relaxed.cif,-0.35239947,LaZn2_gen_2581_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_LiInAu2_gen_11368_relaxed__1_relaxed.cif,-0.0015374497,-0.473889461668138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiInAu2_gen_11368_relaxed__1_relaxed.cif,-0.40068626,LiInAu2_gen_11368_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_LaGa4NiPt2_gen_10323_relaxed__1_relaxed.cif,-0.0015455671,-1.9803250772293124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaGa4NiPt2_gen_10323_relaxed__1_relaxed.cif,-0.55363834,LaGa4NiPt2_gen_10323_relaxed__1,4.5,1.118033988749895
CrystalLLM-no-sg,formula_LaNiH6Rh_gen_10739_relaxed__1_relaxed.cif,0.0017347634,-12.1340821203279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNiH6Rh_gen_10739_relaxed__1_relaxed.cif,-0.21497405,LaNiH6Rh_gen_10739_relaxed__1,3.4285714285714284,6.366365701473484
CrystalLLM-no-sg,formula_LaAl5Ni2_gen_11504_relaxed__1_relaxed.cif,-0.0010480136,-1.131233853054668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAl5Ni2_gen_11504_relaxed__1_relaxed.cif,-0.27782002,LaAl5Ni2_gen_11504_relaxed__1,7.428571428571429,3.3319725113401715
CrystalLLM-no-sg,formula_LaDyMgCd_gen_7295_relaxed__1_relaxed.cif,-0.0006772317,-1.2081158562650165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDyMgCd_gen_7295_relaxed__1_relaxed.cif,0.040926218,LaDyMgCd_gen_7295_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LaAgSe2_gen_6062_relaxed__1_relaxed.cif,0.99762774,-0.6849470366814708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAgSe2_gen_6062_relaxed__1_relaxed.cif,-1.3525058,LaAgSe2_gen_6062_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Li3DyTm3Se8_gen_11971_relaxed__1_relaxed.cif,0.99728537,-3.4144452619096737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3DyTm3Se8_gen_11971_relaxed__1_relaxed.cif,-1.1972103,Li3DyTm3Se8_gen_11971_relaxed__1,3.2,4.749736834815167
CrystalLLM-no-sg,formula_LiCa2Er3(CuTe4)2_gen_5922_relaxed__1_relaxed.cif,1.0012559,-0.7770513000535936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa2Er3(CuTe4)2_gen_5922_relaxed__1_relaxed.cif,-0.7925284,LiCa2Er3(CuTe4)2_gen_5922_relaxed__1,3.7058823529411766,1.125360380571117
CrystalLLM-no-sg,formula_LiIn2F6_gen_6235_relaxed__1_relaxed.cif,0.9999981,-5.223315325723379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiIn2F6_gen_6235_relaxed__1_relaxed.cif,-2.747898,LiIn2F6_gen_6235_relaxed__1,2.7222222222222223,2.129307544081867
CrystalLLM-no-sg,formula_LiGe(SbPd4)2_gen_10649_relaxed__1_relaxed.cif,0.00038520992,-4.835368612429725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGe(SbPd4)2_gen_10649_relaxed__1_relaxed.cif,-0.2666797,LiGe(SbPd4)2_gen_10649_relaxed__1,3.3333333333333335,1.5456030825826172
CrystalLLM-no-sg,formula_Li2SmPt3_gen_11611_relaxed__1_relaxed.cif,-0.0012216531,-3.644231191877764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2SmPt3_gen_11611_relaxed__1_relaxed.cif,-0.33368254,Li2SmPt3_gen_11611_relaxed__1,4.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_LaHoLu_gen_2606_relaxed__1_relaxed.cif,-0.0008385852,-2.0882033848487027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHoLu_gen_2606_relaxed__1_relaxed.cif,1.3765811,LaHoLu_gen_2606_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Li2Cd3In2_gen_11367_relaxed__1_relaxed.cif,-0.0031657182,-0.6628052972235755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cd3In2_gen_11367_relaxed__1_relaxed.cif,-0.19971436,Li2Cd3In2_gen_11367_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_LiCeSe2_gen_483_relaxed__1_relaxed.cif,-0.0010394454,3.75007595622472e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeSe2_gen_483_relaxed__1_relaxed.cif,-1.8027799,LiCeSe2_gen_483_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li6MgGe_gen_1463_relaxed__1_relaxed.cif,-0.0018775538,-2.786384799568524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6MgGe_gen_1463_relaxed__1_relaxed.cif,-0.2414993,Li6MgGe_gen_1463_relaxed__1,5.0,3.2145502536643185
CrystalLLM-no-sg,formula_Li2DyPt3_gen_5716_relaxed__1_relaxed.cif,-0.0016496703,1.4448644899523936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2DyPt3_gen_5716_relaxed__1_relaxed.cif,-0.78286743,Li2DyPt3_gen_5716_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2SnAu_gen_11566_relaxed__1_relaxed.cif,-0.0010667108,-1.6998406636074153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2SnAu_gen_11566_relaxed__1_relaxed.cif,-0.48511198,Li2SnAu_gen_11566_relaxed__1,3.0,1.224744871391589
CrystalLLM-no-sg,formula_LiCa(SmTl2)2_gen_145_relaxed__1_relaxed.cif,-0.0011641756,-0.8864683097343745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa(SmTl2)2_gen_145_relaxed__1_relaxed.cif,-0.2878934,LiCa(SmTl2)2_gen_145_relaxed__1,3.8,2.4000000000000004
CrystalLLM-no-sg,formula_Li2ScPd3_gen_8888_relaxed__1_relaxed.cif,-0.0011098497,-2.1133673301138782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2ScPd3_gen_8888_relaxed__1_relaxed.cif,-0.56186306,Li2ScPd3_gen_8888_relaxed__1,4.857142857142857,1.9587584572574412
CrystalLLM-no-sg,formula_Li2SiIr_gen_10936_relaxed__1_relaxed.cif,0.0019194707,-2.03864339005957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2SiIr_gen_10936_relaxed__1_relaxed.cif,-0.61076,Li2SiIr_gen_10936_relaxed__1,4.25,2.947456530637899
CrystalLLM-no-sg,formula_LiCuTeO4_gen_3931_relaxed__1_relaxed.cif,0.99980533,-2.302473220676641e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCuTeO4_gen_3931_relaxed__1_relaxed.cif,-1.5402693,LiCuTeO4_gen_3931_relaxed__1,2.857142857142857,1.456862718169367
CrystalLLM-no-sg,formula_LiGaSn_gen_75_relaxed__1_relaxed.cif,-0.0006855354,-0.6185580502675945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGaSn_gen_75_relaxed__1_relaxed.cif,-0.2595806,LiGaSn_gen_75_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_LaTmMg2_gen_9910_relaxed__1_relaxed.cif,-0.00030069426,-2.67132590678648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTmMg2_gen_9910_relaxed__1_relaxed.cif,0.38219085,LaTmMg2_gen_9910_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_LiAl2Ag_gen_9020_relaxed__1_relaxed.cif,-0.0005846247,-0.3392004419926709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAl2Ag_gen_9020_relaxed__1_relaxed.cif,-0.0993407,LiAl2Ag_gen_9020_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaTb3Er_gen_6832_relaxed__1_relaxed.cif,-0.00084355474,-1.2916178590246976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb3Er_gen_6832_relaxed__1_relaxed.cif,0.07708648,LaTb3Er_gen_6832_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LaSi3Pt_gen_7611_relaxed__1_relaxed.cif,-0.00027413294,-3.5731571643217106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSi3Pt_gen_7611_relaxed__1_relaxed.cif,-0.8755208,LaSi3Pt_gen_7611_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_LaNiBC_gen_2359_relaxed__1_relaxed.cif,-0.0010568537,-1.5193184601307362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNiBC_gen_2359_relaxed__1_relaxed.cif,-0.37474543,LaNiBC_gen_2359_relaxed__1,2.75,1.7853571071357126
CrystalLLM-no-sg,formula_LaPrAgHg_gen_5981_relaxed__1_relaxed.cif,9.801239e-06,-2.266899883493971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrAgHg_gen_5981_relaxed__1_relaxed.cif,0.23250198,LaPrAgHg_gen_5981_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li2Cd6Hg5_gen_5712_relaxed__1_relaxed.cif,-0.0031270944,-0.6498449837758485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cd6Hg5_gen_5712_relaxed__1_relaxed.cif,-0.19459286,Li2Cd6Hg5_gen_5712_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_LaCeAs4_gen_10561_relaxed__1_relaxed.cif,-0.0015282221,-0.754040550526458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCeAs4_gen_10561_relaxed__1_relaxed.cif,-0.99485064,LaCeAs4_gen_10561_relaxed__1,8.333333333333334,2.357022603955158
CrystalLLM-no-sg,formula_LiHoInAu_gen_6422_relaxed__1_relaxed.cif,-0.0009369217,-4.069886526582212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHoInAu_gen_6422_relaxed__1_relaxed.cif,-0.22228792,LiHoInAu_gen_6422_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_La6Ho3ErIn2_gen_3437_relaxed__1_relaxed.cif,0.00071038306,-2.508698748960485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6Ho3ErIn2_gen_3437_relaxed__1_relaxed.cif,1.2708268,La6Ho3ErIn2_gen_3437_relaxed__1,3.272727272727273,2.987577586391815
CrystalLLM-no-sg,formula_LiCa(NbN2)2_gen_6376_relaxed__1_relaxed.cif,0.9956806,-0.3594583233436884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa(NbN2)2_gen_6376_relaxed__1_relaxed.cif,-1.0828571,LiCa(NbN2)2_gen_6376_relaxed__1,3.25,0.6614378277661477
CrystalLLM-no-sg,formula_LiDy2(ScS2)3_gen_7421_relaxed__1_relaxed.cif,1.000443,-2.068192900212124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDy2(ScS2)3_gen_7421_relaxed__1_relaxed.cif,-2.0104291,LiDy2(ScS2)3_gen_7421_relaxed__1,3.6923076923076925,1.4349813927828945
CrystalLLM-no-sg,formula_LiCd3PdAu_gen_11829_relaxed__1_relaxed.cif,-0.00029176846,-0.2175540467617986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCd3PdAu_gen_11829_relaxed__1_relaxed.cif,-0.3343776,LiCd3PdAu_gen_11829_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaCe(NdRu)2_gen_11659_relaxed__1_relaxed.cif,-0.0005387254,-1.831693866134037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCe(NdRu)2_gen_11659_relaxed__1_relaxed.cif,-0.3237325,LaCe(NdRu)2_gen_11659_relaxed__1,2.5714285714285716,0.9035079029052513
CrystalLLM-no-sg,formula_Li3Tm2Pd7_gen_7305_relaxed__1_relaxed.cif,-0.0011304393,-9.850112639965608e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Tm2Pd7_gen_7305_relaxed__1_relaxed.cif,-0.6901052,Li3Tm2Pd7_gen_7305_relaxed__1,6.666666666666667,2.778888666755511
CrystalLLM-no-sg,formula_Li2LaCd_gen_8727_relaxed__1_relaxed.cif,-0.0022752099,-0.4844765313609785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2LaCd_gen_8727_relaxed__1_relaxed.cif,-0.20060347,Li2LaCd_gen_8727_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_Li3SnAs2_gen_11700_relaxed__1_relaxed.cif,0.9999069,-7.046463664196021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3SnAs2_gen_11700_relaxed__1_relaxed.cif,-0.45077685,Li3SnAs2_gen_11700_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Li3Fe2NiO6_gen_10492_relaxed__1_relaxed.cif,0.99955285,-20.95432639623784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Fe2NiO6_gen_10492_relaxed__1_relaxed.cif,-1.6810695,Li3Fe2NiO6_gen_10492_relaxed__1,4.166666666666667,1.5184055965240497
CrystalLLM-no-sg,formula_Li(ErOs)2_gen_10160_relaxed__1_relaxed.cif,-2.7641654e-05,-1.99194165618086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(ErOs)2_gen_10160_relaxed__1_relaxed.cif,0.11712369,Li(ErOs)2_gen_10160_relaxed__1,2.8,0.9797958971132713
CrystalLLM-no-sg,formula_La6Si2SeCl3_gen_2509_relaxed__1_relaxed.cif,0.9954903,-3.0915158497644985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6Si2SeCl3_gen_2509_relaxed__1_relaxed.cif,-2.0773883,La6Si2SeCl3_gen_2509_relaxed__1,3.142857142857143,1.124858267715973
CrystalLLM-no-sg,formula_Li4TmMg2_gen_4052_relaxed__1_relaxed.cif,-0.0024444722,-6.374807772402804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4TmMg2_gen_4052_relaxed__1_relaxed.cif,0.57795286,Li4TmMg2_gen_4052_relaxed__1,5.0,1.8708286933869707
CrystalLLM-no-sg,formula_Li3MgAg2_gen_7384_relaxed__1_relaxed.cif,0.0002503395,-5.339415595807291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3MgAg2_gen_7384_relaxed__1_relaxed.cif,-0.13944715,Li3MgAg2_gen_7384_relaxed__1,4.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_Li2TaPbO6_gen_4874_relaxed__1_relaxed.cif,0.9958265,-9.151482261175667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2TaPbO6_gen_4874_relaxed__1_relaxed.cif,-2.3085084,Li2TaPbO6_gen_4874_relaxed__1,2.2222222222222223,1.3966450099973928
CrystalLLM-no-sg,formula_Li2Nd3Zn_gen_10023_relaxed__1_relaxed.cif,-0.0030999146,5.439628975811884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Nd3Zn_gen_10023_relaxed__1_relaxed.cif,-0.05844617,Li2Nd3Zn_gen_10023_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li7Au6_gen_8994_relaxed__1_relaxed.cif,-0.0010780506,-7.571241107463787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li7Au6_gen_8994_relaxed__1_relaxed.cif,-0.33121687,Li7Au6_gen_8994_relaxed__1,6.777777777777778,4.755763235340599
CrystalLLM-no-sg,formula_Li5Mg3Pd_gen_1682_relaxed__1_relaxed.cif,-0.0016390383,-2.969496214582425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Mg3Pd_gen_1682_relaxed__1_relaxed.cif,-0.17818852,Li5Mg3Pd_gen_1682_relaxed__1,6.222222222222222,2.698879511442471
CrystalLLM-no-sg,formula_Li3Cu2N2O8F_gen_8147_relaxed__1_relaxed.cif,0.9977969,-0.3344383882155438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Cu2N2O8F_gen_8147_relaxed__1_relaxed.cif,-1.392303,Li3Cu2N2O8F_gen_8147_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Li3(HoTl)2_gen_3490_relaxed__1_relaxed.cif,-0.0014398172,-5.111896187051322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3(HoTl)2_gen_3490_relaxed__1_relaxed.cif,-0.18553391,Li3(HoTl)2_gen_3490_relaxed__1,6.857142857142857,3.481730744843983
CrystalLLM-no-sg,formula_Li3Mg_gen_9712_relaxed__1_relaxed.cif,-0.0027990192,-0.932600349507082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Mg_gen_9712_relaxed__1_relaxed.cif,0.019557059,Li3Mg_gen_9712_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_LaNdTm_gen_279_relaxed__1_relaxed.cif,0.00036470592,-2.277621934007783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdTm_gen_279_relaxed__1_relaxed.cif,-0.31240982,LaNdTm_gen_279_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiCd_gen_6406_relaxed__1_relaxed.cif,-0.00495293,-8.5309200659349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCd_gen_6406_relaxed__1_relaxed.cif,-0.17692271,LiCd_gen_6406_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiCdHg2_gen_5620_relaxed__1_relaxed.cif,-0.0039720535,-3.7573942192683946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCdHg2_gen_5620_relaxed__1_relaxed.cif,-0.23607755,LiCdHg2_gen_5620_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Li(Ti3Se2)2_gen_1859_relaxed__1_relaxed.cif,-0.000752382,-2.80417215926627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Ti3Se2)2_gen_1859_relaxed__1_relaxed.cif,-0.32437664,Li(Ti3Se2)2_gen_1859_relaxed__1,4.181818181818182,1.192261549873091
CrystalLLM-no-sg,formula_LaGe2IrRu_gen_9950_relaxed__1_relaxed.cif,-0.0006192364,-2.0871640089943218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaGe2IrRu_gen_9950_relaxed__1_relaxed.cif,-0.18012282,LaGe2IrRu_gen_9950_relaxed__1,2.0,0.8944271909999159
CrystalLLM-no-sg,formula_Li(Tb4Tl)2_gen_3261_relaxed__1_relaxed.cif,-0.0015259869,-3.2724408076253976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Tb4Tl)2_gen_3261_relaxed__1_relaxed.cif,-0.17732784,Li(Tb4Tl)2_gen_3261_relaxed__1,6.0,2.748737083745107
CrystalLLM-no-sg,formula_LiCdF3_gen_11406_relaxed__1_relaxed.cif,0.999226,-0.6243913750339041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCdF3_gen_11406_relaxed__1_relaxed.cif,-2.6803582,LiCdF3_gen_11406_relaxed__1,2.6,1.6248076809271923
CrystalLLM-no-sg,formula_Li2Tb2Tl2Cd_gen_6415_relaxed__1_relaxed.cif,-0.0016472191,-5.969440265202388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Tb2Tl2Cd_gen_6415_relaxed__1_relaxed.cif,-0.22111477,Li2Tb2Tl2Cd_gen_6415_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LaPrGa2Pd5_gen_7375_relaxed__1_relaxed.cif,-0.0007650107,-1.7136874284967183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrGa2Pd5_gen_7375_relaxed__1_relaxed.cif,-0.7885047,LaPrGa2Pd5_gen_7375_relaxed__1,4.8,3.789459064299283
CrystalLLM-no-sg,formula_LaErRh2_gen_3809_relaxed__1_relaxed.cif,-0.0014000386,-2.4392112843696734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaErRh2_gen_3809_relaxed__1_relaxed.cif,-0.6493083,LaErRh2_gen_3809_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Li2CuPd6_gen_1907_relaxed__1_relaxed.cif,-0.0013998523,-1.687110734123732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CuPd6_gen_1907_relaxed__1_relaxed.cif,-0.23204274,Li2CuPd6_gen_1907_relaxed__1,5.555555555555555,5.619630496178574
CrystalLLM-no-sg,formula_LiLaCdIn_gen_8868_relaxed__1_relaxed.cif,-0.0022188462,-2.339588129518656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLaCdIn_gen_8868_relaxed__1_relaxed.cif,-0.1070503,LiLaCdIn_gen_8868_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Li3InHg2_gen_5008_relaxed__1_relaxed.cif,-0.004152812,-0.4525021279728284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3InHg2_gen_5008_relaxed__1_relaxed.cif,-0.29106486,Li3InHg2_gen_5008_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiCdBiAu_gen_11923_relaxed__1_relaxed.cif,-0.003096003,-0.1699067993554077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCdBiAu_gen_11923_relaxed__1_relaxed.cif,-0.3059537,LiCdBiAu_gen_11923_relaxed__1,4.0,2.345207879911715
CrystalLLM-no-sg,formula_Li2Rh_gen_2336_relaxed__1_relaxed.cif,-0.004074514,-1.2316076042372786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Rh_gen_2336_relaxed__1_relaxed.cif,-0.17696716,Li2Rh_gen_2336_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaEr3Sc2_gen_11334_relaxed__1_relaxed.cif,-0.001933597,-2.841219115263513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaEr3Sc2_gen_11334_relaxed__1_relaxed.cif,1.321722,LaEr3Sc2_gen_11334_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Li2CdGe_gen_6900_relaxed__1_relaxed.cif,-0.0027214773,-1.921728119851559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CdGe_gen_6900_relaxed__1_relaxed.cif,-0.2877192,Li2CdGe_gen_6900_relaxed__1,7.5,3.570714214271425
CrystalLLM-no-sg,formula_Li5Al3Pd4_gen_8702_relaxed__1_relaxed.cif,-0.0020268336,-3.2894516811573227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Al3Pd4_gen_8702_relaxed__1_relaxed.cif,-0.53429365,Li5Al3Pd4_gen_8702_relaxed__1,5.75,2.9190466480228325
CrystalLLM-no-sg,formula_LiHoScRh_gen_7185_relaxed__1_relaxed.cif,-0.0002665855,-3.563252362196591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHoScRh_gen_7185_relaxed__1_relaxed.cif,0.61327755,LiHoScRh_gen_7185_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Li2CaLu_gen_9430_relaxed__1_relaxed.cif,-0.0024650395,-1.411151702113625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaLu_gen_9430_relaxed__1_relaxed.cif,0.12918177,Li2CaLu_gen_9430_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaPr4Sm3Se8_gen_3526_relaxed__1_relaxed.cif,5.6378543e-05,-1.8797126359456944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr4Sm3Se8_gen_3526_relaxed__1_relaxed.cif,-1.4100251,LaPr4Sm3Se8_gen_3526_relaxed__1,3.6363636363636362,2.8049542946439114
CrystalLLM-no-sg,formula_LiCuSeF_gen_1328_relaxed__1_relaxed.cif,0.001707539,-2.940037772539492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCuSeF_gen_1328_relaxed__1_relaxed.cif,-1.3198566,LiCuSeF_gen_1328_relaxed__1,4.5,0.5
CrystalLLM-no-sg,formula_Li2CaAu2_gen_11792_relaxed__1_relaxed.cif,-0.0019917376,-1.1216620178426406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaAu2_gen_11792_relaxed__1_relaxed.cif,-0.59606814,Li2CaAu2_gen_11792_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_LiLa2GaN_gen_3144_relaxed__1_relaxed.cif,-0.0020692348,-1.684675768555467e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2GaN_gen_3144_relaxed__1_relaxed.cif,-0.8745563,LiLa2GaN_gen_3144_relaxed__1,4.0,4.0
CrystalLLM-no-sg,formula_LaTb2ErSe6_gen_4339_relaxed__1_relaxed.cif,1.0001844,-0.5095340739370814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb2ErSe6_gen_4339_relaxed__1_relaxed.cif,-2.0993917,LaTb2ErSe6_gen_4339_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_LiAlHg2_gen_9846_relaxed__1_relaxed.cif,-0.0027021132,-1.0847743082687356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAlHg2_gen_9846_relaxed__1_relaxed.cif,-0.17008094,LiAlHg2_gen_9846_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Li2InF4_gen_11617_relaxed__1_relaxed.cif,0.0031572506,-7.239084228945191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2InF4_gen_11617_relaxed__1_relaxed.cif,-2.319323,Li2InF4_gen_11617_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_LaNd7(DyIn)2_gen_5639_relaxed__1_relaxed.cif,-1.3299286e-06,-4.108682674446171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd7(DyIn)2_gen_5639_relaxed__1_relaxed.cif,-0.2551424,LaNd7(DyIn)2_gen_5639_relaxed__1,10.5,2.7838821814150108
CrystalLLM-no-sg,formula_Li5Mg_gen_7983_relaxed__1_relaxed.cif,-0.0018567406,-2.0219349213689665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Mg_gen_7983_relaxed__1_relaxed.cif,0.015212402,Li5Mg_gen_7983_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiAg2Sb_gen_2909_relaxed__1_relaxed.cif,0.00010422245,-5.3898986448610884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg2Sb_gen_2909_relaxed__1_relaxed.cif,-0.26570252,LiAg2Sb_gen_2909_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiAg2Pt_gen_8768_relaxed__1_relaxed.cif,-0.002610281,-1.3207089016177918e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg2Pt_gen_8768_relaxed__1_relaxed.cif,-0.23538496,LiAg2Pt_gen_8768_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaPr3Hf_gen_11076_relaxed__1_relaxed.cif,-0.0015640557,-2.736820918870626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr3Hf_gen_11076_relaxed__1_relaxed.cif,0.8208848,LaPr3Hf_gen_11076_relaxed__1,5.2,1.469693845669907
CrystalLLM-no-sg,formula_Li2Pr(CuSb)2_gen_3673_relaxed__1_relaxed.cif,0.0009836331,-2.1300180048279467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Pr(CuSb)2_gen_3673_relaxed__1_relaxed.cif,-0.5053427,Li2Pr(CuSb)2_gen_3673_relaxed__1,3.142857142857143,2.4743582965269675
CrystalLLM-no-sg,formula_LaBi3Au3O13_gen_8172_relaxed__1_relaxed.cif,-0.00045304373,-5.73627031777615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaBi3Au3O13_gen_8172_relaxed__1_relaxed.cif,-1.0626726,LaBi3Au3O13_gen_8172_relaxed__1,2.0,1.2139539573337679
CrystalLLM-no-sg,formula_Li2CdHRh_gen_5316_relaxed__1_relaxed.cif,0.024811067,-3.234833892162172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CdHRh_gen_5316_relaxed__1_relaxed.cif,-0.6856644,Li2CdHRh_gen_5316_relaxed__1,3.8333333333333335,2.852873794770615
CrystalLLM-no-sg,formula_La6TbNd3Tm2_gen_2926_relaxed__1_relaxed.cif,-0.00075265765,-0.4787531278261733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6TbNd3Tm2_gen_2926_relaxed__1_relaxed.cif,0.020446151,La6TbNd3Tm2_gen_2926_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2AgAuBr6_gen_8217_relaxed__1_relaxed.cif,1.0001112,-0.7367234083761889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AgAuBr6_gen_8217_relaxed__1_relaxed.cif,-1.1098827,Li2AgAuBr6_gen_8217_relaxed__1,2.4,1.019803902718557
CrystalLLM-no-sg,formula_LiCaGa3_gen_5392_relaxed__1_relaxed.cif,-0.0029418617,-8.62750004049818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaGa3_gen_5392_relaxed__1_relaxed.cif,-0.4370958,LiCaGa3_gen_5392_relaxed__1,6.8,2.925747767665559
CrystalLLM-no-sg,formula_LaCu_gen_10559_relaxed__1_relaxed.cif,-0.0015415624,-0.5087907134696377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCu_gen_10559_relaxed__1_relaxed.cif,-0.15329622,LaCu_gen_10559_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li(La3Tl)2_gen_6539_relaxed__1_relaxed.cif,-0.0005237013,-4.733119235842817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(La3Tl)2_gen_6539_relaxed__1_relaxed.cif,-0.22596082,Li(La3Tl)2_gen_6539_relaxed__1,5.625,3.637908052713812
CrystalLLM-no-sg,formula_LiCdAgHg_gen_9507_relaxed__1_relaxed.cif,-0.000962317,-1.0139393777272834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCdAgHg_gen_9507_relaxed__1_relaxed.cif,-0.17281574,LiCdAgHg_gen_9507_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Li4TbPr3Te8_gen_681_relaxed__1_relaxed.cif,0.9970299,-0.0346994556815005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4TbPr3Te8_gen_681_relaxed__1_relaxed.cif,-1.3927528,Li4TbPr3Te8_gen_681_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_LaErTe2_gen_2774_relaxed__1_relaxed.cif,0.00041925162,-0.7680112991637412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaErTe2_gen_2774_relaxed__1_relaxed.cif,-1.597771,LaErTe2_gen_2774_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LaTbAg2_gen_7484_relaxed__1_relaxed.cif,0.00039824843,-1.7849084774865602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbAg2_gen_7484_relaxed__1_relaxed.cif,-0.18189445,LaTbAg2_gen_7484_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Li2As2RuPt_gen_6487_relaxed__1_relaxed.cif,-0.0024428368,-2.3479301334733016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2As2RuPt_gen_6487_relaxed__1_relaxed.cif,-0.54218227,Li2As2RuPt_gen_6487_relaxed__1,6.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Li2Cu_gen_5735_relaxed__1_relaxed.cif,-0.0015477985,-7.731530503318623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cu_gen_5735_relaxed__1_relaxed.cif,-0.09744392,Li2Cu_gen_5735_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_LaDyScCu_gen_4485_relaxed__1_relaxed.cif,-0.00067448616,-1.283526286147595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDyScCu_gen_4485_relaxed__1_relaxed.cif,-0.088028885,LaDyScCu_gen_4485_relaxed__1,4.75,2.947456530637899
CrystalLLM-no-sg,formula_LaZn3_gen_10216_relaxed__1_relaxed.cif,-0.0015310943,-1.6553881926599086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaZn3_gen_10216_relaxed__1_relaxed.cif,-0.3644982,LaZn3_gen_10216_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaTm2Tl3_gen_3419_relaxed__1_relaxed.cif,-9.6812844e-05,-1.8778302703659387e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTm2Tl3_gen_3419_relaxed__1_relaxed.cif,-0.3300323,LaTm2Tl3_gen_3419_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2SbPt_gen_6393_relaxed__1_relaxed.cif,-0.0027131215,-2.7773866121551034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2SbPt_gen_6393_relaxed__1_relaxed.cif,-0.2620678,Li2SbPt_gen_6393_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_Li2Al2Cd3Hg5_gen_927_relaxed__1_relaxed.cif,-0.0020429417,-1.2561789858684325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Al2Cd3Hg5_gen_927_relaxed__1_relaxed.cif,-0.11506367,Li2Al2Cd3Hg5_gen_927_relaxed__1,5.454545454545454,2.104697618689132
CrystalLLM-no-sg,formula_Li6Ca3Hg2_gen_4668_relaxed__1_relaxed.cif,-0.0021684766,-2.240219635650532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6Ca3Hg2_gen_4668_relaxed__1_relaxed.cif,-0.31923997,Li6Ca3Hg2_gen_4668_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Li3(MnN3)2_gen_3320_relaxed__1_relaxed.cif,-0.0002579093,-20.447987928771905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3(MnN3)2_gen_3320_relaxed__1_relaxed.cif,0.15866342,Li3(MnN3)2_gen_3320_relaxed__1,5.454545454545454,1.157083823759805
CrystalLLM-no-sg,formula_Li3(CePb2)2_gen_878_relaxed__1_relaxed.cif,-0.0009002872,-1.3322081506201329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3(CePb2)2_gen_878_relaxed__1_relaxed.cif,-0.3656003,Li3(CePb2)2_gen_878_relaxed__1,6.833333333333333,5.145116346811044
CrystalLLM-no-sg,formula_Li4SeO_gen_8681_relaxed__1_relaxed.cif,-0.0028784238,-10.405107473006655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4SeO_gen_8681_relaxed__1_relaxed.cif,0.024134725,Li4SeO_gen_8681_relaxed__1,6.857142857142857,6.998542122237651
CrystalLLM-no-sg,formula_LaSnN2_gen_11748_relaxed__1_relaxed.cif,0.0017359182,-8.711277193869972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSnN2_gen_11748_relaxed__1_relaxed.cif,-0.7021799,LaSnN2_gen_11748_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiCePrS3_gen_2589_relaxed__1_relaxed.cif,1.00012,-1.59488976122797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCePrS3_gen_2589_relaxed__1_relaxed.cif,-2.1134424,LiCePrS3_gen_2589_relaxed__1,3.5,1.707825127659933
CrystalLLM-no-sg,formula_LiBeAgF4_gen_265_relaxed__1_relaxed.cif,1.0015454,-1.1381342372583818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiBeAgF4_gen_265_relaxed__1_relaxed.cif,-2.7826028,LiBeAgF4_gen_265_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-no-sg,formula_Li(MgCd)2_gen_9971_relaxed__1_relaxed.cif,0.0005556941,-1.2595058384508844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(MgCd)2_gen_9971_relaxed__1_relaxed.cif,-0.11982478,Li(MgCd)2_gen_9971_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_LiBiBr4_gen_9887_relaxed__1_relaxed.cif,0.99766886,-0.030992941556728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiBiBr4_gen_9887_relaxed__1_relaxed.cif,-1.1614387,LiBiBr4_gen_9887_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_LaH7Ir_gen_3010_relaxed__1_relaxed.cif,-6.464496e-05,-22.490606414671795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaH7Ir_gen_3010_relaxed__1_relaxed.cif,-0.34619206,LaH7Ir_gen_3010_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiInCu2_gen_10349_relaxed__1_relaxed.cif,0.0004606247,-1.5648253336770843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiInCu2_gen_10349_relaxed__1_relaxed.cif,-0.0552399,LiInCu2_gen_10349_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_LaTlIn_gen_4176_relaxed__1_relaxed.cif,0.00013046712,-0.8335392049065455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTlIn_gen_4176_relaxed__1_relaxed.cif,-0.44724104,LaTlIn_gen_4176_relaxed__1,8.0,2.943920288775949
CrystalLLM-no-sg,formula_Li(AgAu)2_gen_8488_relaxed__1_relaxed.cif,-0.002022557,-0.9843193463152238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(AgAu)2_gen_8488_relaxed__1_relaxed.cif,-0.17921422,Li(AgAu)2_gen_8488_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Li6ZnHg_gen_1047_relaxed__1_relaxed.cif,0.9979992,-4.8359420534739606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6ZnHg_gen_1047_relaxed__1_relaxed.cif,-0.082529284,Li6ZnHg_gen_1047_relaxed__1,4.333333333333333,2.357022603955158
CrystalLLM-no-sg,formula_Li(GaSi)2_gen_9125_relaxed__1_relaxed.cif,3.9488077e-05,-2.0551347016399464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(GaSi)2_gen_9125_relaxed__1_relaxed.cif,-0.029540315,Li(GaSi)2_gen_9125_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_LaYPb2_gen_8492_relaxed__1_relaxed.cif,-0.00045841932,1.7169853280040905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaYPb2_gen_8492_relaxed__1_relaxed.cif,-0.5690556,LaYPb2_gen_8492_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaMgAu3_gen_9183_relaxed__1_relaxed.cif,8.262694e-06,-0.5786211049809522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaMgAu3_gen_9183_relaxed__1_relaxed.cif,-0.6911713,LaMgAu3_gen_9183_relaxed__1,4.4,2.244994432064365
CrystalLLM-no-sg,formula_Li5Ag2Au_gen_4436_relaxed__1_relaxed.cif,-0.0024836138,-3.655742219090201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Ag2Au_gen_4436_relaxed__1_relaxed.cif,-0.2719058,Li5Ag2Au_gen_4436_relaxed__1,4.75,2.537222891273055
CrystalLLM-no-sg,formula_Li2CaInAg2_gen_2236_relaxed__1_relaxed.cif,-0.0026512407,-0.4304904617109339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaInAg2_gen_2236_relaxed__1_relaxed.cif,-0.29557395,Li2CaInAg2_gen_2236_relaxed__1,8.333333333333334,3.0912061651652345
CrystalLLM-no-sg,formula_Li11Ca4H5_gen_8067_relaxed__1_relaxed.cif,-0.003089726,-17.693965154013735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li11Ca4H5_gen_8067_relaxed__1_relaxed.cif,-0.47551072,Li11Ca4H5_gen_8067_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li2Mg_gen_818_relaxed__1_relaxed.cif,0.0026415214,-0.1886304898449148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg_gen_818_relaxed__1_relaxed.cif,0.0018149465,Li2Mg_gen_818_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaSmTm_gen_1124_relaxed__1_relaxed.cif,-0.0005239099,-0.0626317298746152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSmTm_gen_1124_relaxed__1_relaxed.cif,0.08181736,LaSmTm_gen_1124_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiCeAg2_gen_11240_relaxed__1_relaxed.cif,-0.0011771359,-0.9125897572459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeAg2_gen_11240_relaxed__1_relaxed.cif,-0.2101864,LiCeAg2_gen_11240_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_LiBiTeS_gen_6959_relaxed__1_relaxed.cif,0.9973401,-0.0822001745140187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiBiTeS_gen_6959_relaxed__1_relaxed.cif,-0.87410784,LiBiTeS_gen_6959_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Li2RhAu_gen_10984_relaxed__1_relaxed.cif,-0.0024288967,-1.308737829728793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2RhAu_gen_10984_relaxed__1_relaxed.cif,-0.37914288,Li2RhAu_gen_10984_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La7Pr3Ru2_gen_690_relaxed__1_relaxed.cif,-0.00084274635,-4.18831010182411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La7Pr3Ru2_gen_690_relaxed__1_relaxed.cif,-0.141525,La7Pr3Ru2_gen_690_relaxed__1,6.75,1.984313483298443
CrystalLLM-no-sg,formula_LiLa2P3Rh4_gen_10166_relaxed__1_relaxed.cif,-0.0009628013,-1.7053777047170389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2P3Rh4_gen_10166_relaxed__1_relaxed.cif,-1.0566213,LiLa2P3Rh4_gen_10166_relaxed__1,3.3636363636363638,1.2984415324623362
CrystalLLM-no-sg,formula_Li2LaYTl2_gen_7468_relaxed__1_relaxed.cif,-0.0009826198,-0.7831651955596792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2LaYTl2_gen_7468_relaxed__1_relaxed.cif,-0.22278595,Li2LaYTl2_gen_7468_relaxed__1,5.333333333333333,3.1446603773522015
CrystalLLM-no-sg,formula_Li2NiPbN_gen_6516_relaxed__1_relaxed.cif,-0.0018414557,-2.2552604825331537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NiPbN_gen_6516_relaxed__1_relaxed.cif,0.023417562,Li2NiPbN_gen_6516_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_Li2Cd2GeAu2_gen_5416_relaxed__1_relaxed.cif,-0.0017642304,-1.1342685534902213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cd2GeAu2_gen_5416_relaxed__1_relaxed.cif,-0.27604604,Li2Cd2GeAu2_gen_5416_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Li3Pr2Ag11Hg2_gen_2625_relaxed__1_relaxed.cif,-0.0007983297,-1.4780513345306034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Pr2Ag11Hg2_gen_2625_relaxed__1_relaxed.cif,-0.24802977,Li3Pr2Ag11Hg2_gen_2625_relaxed__1,5.875,1.79843682124227
CrystalLLM-no-sg,formula_Li3Er3TiS8_gen_1656_relaxed__1_relaxed.cif,0.9998034,-1.2402730227689704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Er3TiS8_gen_1656_relaxed__1_relaxed.cif,-1.4852757,Li3Er3TiS8_gen_1656_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Li5Mg2Si_gen_647_relaxed__1_relaxed.cif,-0.0003895089,-0.0203020552435104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Mg2Si_gen_647_relaxed__1_relaxed.cif,-0.19714652,Li5Mg2Si_gen_647_relaxed__1,6.125,1.3635890143294642
CrystalLLM-no-sg,formula_LaSnAu_gen_978_relaxed__1_relaxed.cif,0.0004147999,-0.0307033042217982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSnAu_gen_978_relaxed__1_relaxed.cif,-0.86966395,LaSnAu_gen_978_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_Li3TaTe4_gen_4194_relaxed__1_relaxed.cif,0.9966277,-1.6633968781480622e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3TaTe4_gen_4194_relaxed__1_relaxed.cif,-0.95438945,Li3TaTe4_gen_4194_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Li5Ca2Au5_gen_11306_relaxed__1_relaxed.cif,-0.0025259182,-2.218009870305512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Ca2Au5_gen_11306_relaxed__1_relaxed.cif,-0.48591205,Li5Ca2Au5_gen_11306_relaxed__1,7.454545454545454,3.1727142484754816
CrystalLLM-no-sg,formula_Li(PdO2)3_gen_5957_relaxed__1_relaxed.cif,-0.003627874,-4.986427997490457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(PdO2)3_gen_5957_relaxed__1_relaxed.cif,-1.3856258,Li(PdO2)3_gen_5957_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LaTmInHg_gen_2564_relaxed__1_relaxed.cif,0.0002781637,-1.9879752810168363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTmInHg_gen_2564_relaxed__1_relaxed.cif,0.30558714,LaTmInHg_gen_2564_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Li4CaAg_gen_2940_relaxed__1_relaxed.cif,-0.00013756752,-4.201164946866911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4CaAg_gen_2940_relaxed__1_relaxed.cif,-0.04019974,Li4CaAg_gen_2940_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_Li2NiBi5O12_gen_9378_relaxed__1_relaxed.cif,0.0010976233,-1.9923919201620642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NiBi5O12_gen_9378_relaxed__1_relaxed.cif,-1.3382419,Li2NiBi5O12_gen_9378_relaxed__1,2.3,1.3820274961085253
CrystalLLM-no-sg,formula_Li2Eu(AgAs)2_gen_7815_relaxed__1_relaxed.cif,-0.0017120913,-1.2704487823893676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Eu(AgAs)2_gen_7815_relaxed__1_relaxed.cif,-0.6636201,Li2Eu(AgAs)2_gen_7815_relaxed__1,3.142857142857143,1.6413036132965795
CrystalLLM-no-sg,formula_Li3Ge3Au4_gen_8134_relaxed__1_relaxed.cif,-0.00075267255,-0.0206825352295441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ge3Au4_gen_8134_relaxed__1_relaxed.cif,-0.35623637,Li3Ge3Au4_gen_8134_relaxed__1,5.4,2.1540659228538015
CrystalLLM-no-sg,formula_LiFeRh2_gen_5888_relaxed__1_relaxed.cif,-0.0012664944,-1.7495851155584777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiFeRh2_gen_5888_relaxed__1_relaxed.cif,-0.14256254,LiFeRh2_gen_5888_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li3Tb2Cu7_gen_5749_relaxed__1_relaxed.cif,-0.0020105839,-2.806792004020553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Tb2Cu7_gen_5749_relaxed__1_relaxed.cif,-0.04389061,Li3Tb2Cu7_gen_5749_relaxed__1,2.7777777777777777,0.41573970964154905
CrystalLLM-no-sg,formula_Li2ZnHg_gen_2927_relaxed__1_relaxed.cif,-0.0030915663,-0.4463570788916883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2ZnHg_gen_2927_relaxed__1_relaxed.cif,-0.28019753,Li2ZnHg_gen_2927_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_LiCdSn_gen_5200_relaxed__1_relaxed.cif,0.00021696836,-0.2327898058143262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCdSn_gen_5200_relaxed__1_relaxed.cif,-0.18186383,LiCdSn_gen_5200_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Li9Ga7_gen_11267_relaxed__1_relaxed.cif,-0.0022445582,-2.0152232040712685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li9Ga7_gen_11267_relaxed__1_relaxed.cif,-0.16017157,Li9Ga7_gen_11267_relaxed__1,6.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Li5(LaAu2)2_gen_8053_relaxed__1_relaxed.cif,0.0012225732,-2.1473505136382416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5(LaAu2)2_gen_8053_relaxed__1_relaxed.cif,-0.48131642,Li5(LaAu2)2_gen_8053_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_Li2TbSbTe4_gen_9918_relaxed__1_relaxed.cif,0.9984355,-2.90796966575892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2TbSbTe4_gen_9918_relaxed__1_relaxed.cif,-0.91238797,Li2TbSbTe4_gen_9918_relaxed__1,7.0,1.7320508075688772
CrystalLLM-no-sg,formula_LiErAgAu_gen_958_relaxed__1_relaxed.cif,-0.0012586638,-3.5887921468289083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiErAgAu_gen_958_relaxed__1_relaxed.cif,-0.22292875,LiErAgAu_gen_958_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li(Nd5Cd4)2_gen_9680_relaxed__1_relaxed.cif,-0.0031380206,-3.871501087711649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Nd5Cd4)2_gen_9680_relaxed__1_relaxed.cif,-0.23114172,Li(Nd5Cd4)2_gen_9680_relaxed__1,5.0,2.6076809620810595
CrystalLLM-no-sg,formula_LiCa3Ni_gen_4363_relaxed__1_relaxed.cif,0.0001850687,-8.70992521423096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa3Ni_gen_4363_relaxed__1_relaxed.cif,0.0179037,LiCa3Ni_gen_4363_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Li3Pr3Tl5_gen_6234_relaxed__1_relaxed.cif,0.0008344427,-1.055636009196557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Pr3Tl5_gen_6234_relaxed__1_relaxed.cif,-0.18068472,Li3Pr3Tl5_gen_6234_relaxed__1,4.333333333333333,3.0368111930480994
CrystalLLM-no-sg,formula_Li6Pr2Au3_gen_7886_relaxed__1_relaxed.cif,-0.0025604144,-1.3115047449440764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6Pr2Au3_gen_7886_relaxed__1_relaxed.cif,-0.53014463,Li6Pr2Au3_gen_7886_relaxed__1,5.777777777777778,1.0304020550550783
CrystalLLM-no-sg,formula_LaNd2ScS4_gen_3218_relaxed__1_relaxed.cif,-0.0020259097,-0.244819219301926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd2ScS4_gen_3218_relaxed__1_relaxed.cif,-2.225481,LaNd2ScS4_gen_3218_relaxed__1,3.0,2.5
CrystalLLM-no-sg,formula_Li5BiAu_gen_2593_relaxed__1_relaxed.cif,0.013180865,-7.19197894982074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5BiAu_gen_2593_relaxed__1_relaxed.cif,-0.38478214,Li5BiAu_gen_2593_relaxed__1,4.285714285714286,2.3733211036908783
CrystalLLM-no-sg,formula_LiCd6Ag2Au_gen_6440_relaxed__1_relaxed.cif,-0.0012001805,-0.0545839793740055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCd6Ag2Au_gen_6440_relaxed__1_relaxed.cif,-0.2905879,LiCd6Ag2Au_gen_6440_relaxed__1,7.5,0.7071067811865476
CrystalLLM-no-sg,formula_Li3(CaCd7)2_gen_10449_relaxed__1_relaxed.cif,-0.0011627376,-0.9336238663621548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3(CaCd7)2_gen_10449_relaxed__1_relaxed.cif,-0.2346834,Li3(CaCd7)2_gen_10449_relaxed__1,4.181818181818182,2.2489667048823603
CrystalLLM-no-sg,formula_Li3CaAu_gen_5762_relaxed__1_relaxed.cif,-0.0016783662,-2.5135582782208346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3CaAu_gen_5762_relaxed__1_relaxed.cif,-0.32616425,Li3CaAu_gen_5762_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Li9Mg2Al_gen_6818_relaxed__1_relaxed.cif,0.006957598,-6.890511993987756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li9Mg2Al_gen_6818_relaxed__1_relaxed.cif,0.0022337884,Li9Mg2Al_gen_6818_relaxed__1,7.909090909090909,3.9647204522466413
CrystalLLM-no-sg,formula_LaPrH2_gen_2556_relaxed__1_relaxed.cif,-0.00025240332,-5.186486405925097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrH2_gen_2556_relaxed__1_relaxed.cif,-0.3952878,LaPrH2_gen_2556_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li4C3I7O6_gen_7500_relaxed__1_relaxed.cif,0.99767005,-0.0533848171650585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4C3I7O6_gen_7500_relaxed__1_relaxed.cif,-0.6018417,Li4C3I7O6_gen_7500_relaxed__1,1.875,1.1110243021644486
CrystalLLM-no-sg,formula_Li3Y(ZrSe3)2_gen_7736_relaxed__1_relaxed.cif,1.0011107,-2.983619034778118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Y(ZrSe3)2_gen_7736_relaxed__1_relaxed.cif,-1.5727051,Li3Y(ZrSe3)2_gen_7736_relaxed__1,4.153846153846154,0.8634593969478325
CrystalLLM-no-sg,formula_LiH11N4_gen_502_relaxed__1_relaxed.cif,0.54266846,-59.92073004532523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiH11N4_gen_502_relaxed__1_relaxed.cif,-0.27006707,LiH11N4_gen_502_relaxed__1,1.6666666666666667,0.7453559924999298
CrystalLLM-no-sg,formula_Li4Bi3SbS8_gen_655_relaxed__1_relaxed.cif,0.0010275319,-5.855876121406045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Bi3SbS8_gen_655_relaxed__1_relaxed.cif,-0.8769654,Li4Bi3SbS8_gen_655_relaxed__1,2.75,1.8200274723201295
CrystalLLM-no-sg,formula_Li3Cd4In2Ag_gen_4573_relaxed__1_relaxed.cif,-0.0032230914,-0.2094289330118291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Cd4In2Ag_gen_4573_relaxed__1_relaxed.cif,-0.19874074,Li3Cd4In2Ag_gen_4573_relaxed__1,11.625,0.4841229182759271
CrystalLLM-no-sg,formula_Li2PrSn3_gen_6292_relaxed__1_relaxed.cif,0.0007485375,-1.938965812606601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2PrSn3_gen_6292_relaxed__1_relaxed.cif,-0.26473445,Li2PrSn3_gen_6292_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-no-sg,formula_LaDy3(TmP3)2_gen_2557_relaxed__1_relaxed.cif,-0.0010901503,-2.3830482211402138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDy3(TmP3)2_gen_2557_relaxed__1_relaxed.cif,-1.2430317,LaDy3(TmP3)2_gen_2557_relaxed__1,4.3076923076923075,2.553568103491974
CrystalLLM-no-sg,formula_LiAl2PbO4_gen_2636_relaxed__1_relaxed.cif,0.9997071,-6.435760361800614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAl2PbO4_gen_2636_relaxed__1_relaxed.cif,-2.7084491,LiAl2PbO4_gen_2636_relaxed__1,3.2222222222222223,1.6850834320114558
CrystalLLM-no-sg,formula_Li(Tb4Pd)2_gen_6925_relaxed__1_relaxed.cif,-0.00040189922,-1.6852748341680834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Tb4Pd)2_gen_6925_relaxed__1_relaxed.cif,-0.17331398,Li(Tb4Pd)2_gen_6925_relaxed__1,4.0,4.375255094603872
CrystalLLM-no-sg,formula_LiAlOsW_gen_11808_relaxed__1_relaxed.cif,-0.0020184666,-2.847604631459689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAlOsW_gen_11808_relaxed__1_relaxed.cif,-0.07639037,LiAlOsW_gen_11808_relaxed__1,10.25,2.0463381929681126
CrystalLLM-no-sg,formula_Li13Ca7_gen_5816_relaxed__1_relaxed.cif,-0.003055703,-1.929365324874061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li13Ca7_gen_5816_relaxed__1_relaxed.cif,0.05838959,Li13Ca7_gen_5816_relaxed__1,6.0,3.0
CrystalLLM-no-sg,formula_Li3Sb2Au3_gen_365_relaxed__1_relaxed.cif,-0.0029523335,-1.1782055040119992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Sb2Au3_gen_365_relaxed__1_relaxed.cif,-0.49183354,Li3Sb2Au3_gen_365_relaxed__1,5.5,2.692582403567252
CrystalLLM-no-sg,formula_LaGdHg2_gen_9055_relaxed__1_relaxed.cif,-0.0022091977,4.6173994100759855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaGdHg2_gen_9055_relaxed__1_relaxed.cif,-0.5210875,LaGdHg2_gen_9055_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li3Ni3AuO8_gen_2444_relaxed__1_relaxed.cif,0.9750403,-3.174456141738845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ni3AuO8_gen_2444_relaxed__1_relaxed.cif,-1.0407207,Li3Ni3AuO8_gen_2444_relaxed__1,3.090909090909091,1.083306844346635
CrystalLLM-no-sg,formula_Li3CaHg2_gen_1939_relaxed__1_relaxed.cif,-0.0036559552,-1.258093223813526e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3CaHg2_gen_1939_relaxed__1_relaxed.cif,-0.37110084,Li3CaHg2_gen_1939_relaxed__1,6.0,1.5275252316519468
CrystalLLM-no-sg,formula_LiEu2V2SbS7_gen_3317_relaxed__1_relaxed.cif,0.0010119751,-3.068421256470328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEu2V2SbS7_gen_3317_relaxed__1_relaxed.cif,-1.5144058,LiEu2V2SbS7_gen_3317_relaxed__1,3.0833333333333335,1.3819269959814167
CrystalLLM-no-sg,formula_Li2Mg5Au3_gen_9022_relaxed__1_relaxed.cif,-0.0005445741,-1.469643831450258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg5Au3_gen_9022_relaxed__1_relaxed.cif,-0.41622382,Li2Mg5Au3_gen_9022_relaxed__1,5.8,3.3105890714493698
CrystalLLM-no-sg,formula_Li2Tl6SeI11_gen_5613_relaxed__1_relaxed.cif,0.9986503,-0.8550857309147892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Tl6SeI11_gen_5613_relaxed__1_relaxed.cif,-0.60596037,Li2Tl6SeI11_gen_5613_relaxed__1,1.9090909090909092,0.9958591954639384
CrystalLLM-no-sg,formula_LiHo(NiAs)2_gen_1443_relaxed__1_relaxed.cif,-0.0011805072,-1.2031310837599437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo(NiAs)2_gen_1443_relaxed__1_relaxed.cif,-0.79931235,LiHo(NiAs)2_gen_1443_relaxed__1,7.666666666666667,3.2998316455372216
CrystalLLM-no-sg,formula_LaOs2C(ClO4)2_gen_10994_relaxed__1_relaxed.cif,1.0000108,-18.1664307726498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaOs2C(ClO4)2_gen_10994_relaxed__1_relaxed.cif,-1.3537307,LaOs2C(ClO4)2_gen_10994_relaxed__1,1.4285714285714286,0.7284313590846835
CrystalLLM-no-sg,formula_LaTb6Pr_gen_9021_relaxed__1_relaxed.cif,-0.000772506,-0.4250368888128369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb6Pr_gen_9021_relaxed__1_relaxed.cif,0.021718308,LaTb6Pr_gen_9021_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2Tl3In3Br8_gen_9013_relaxed__1_relaxed.cif,0.9971434,-2.3741494184091847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Tl3In3Br8_gen_9013_relaxed__1_relaxed.cif,-1.1486384,Li2Tl3In3Br8_gen_9013_relaxed__1,3.066666666666667,2.2939534045447
CrystalLLM-no-sg,formula_LaZrOs_gen_9631_relaxed__1_relaxed.cif,-0.0007831082,-3.1097771610045875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaZrOs_gen_9631_relaxed__1_relaxed.cif,-0.2684367,LaZrOs_gen_9631_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_LiCa3(ErSe3)2_gen_851_relaxed__1_relaxed.cif,0.9989184,-1.1116135925365118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa3(ErSe3)2_gen_851_relaxed__1_relaxed.cif,-1.8105195,LiCa3(ErSe3)2_gen_851_relaxed__1,4.444444444444445,2.1140330656044943
CrystalLLM-no-sg,formula_Li2BeGeO4_gen_9537_relaxed__1_relaxed.cif,0.99922824,-0.3633443729899452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2BeGeO4_gen_9537_relaxed__1_relaxed.cif,-2.4805639,Li2BeGeO4_gen_9537_relaxed__1,2.5,1.0
CrystalLLM-no-sg,formula_LiCaPb6_gen_1354_relaxed__1_relaxed.cif,-0.0012380742,-2.1065496004036723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaPb6_gen_1354_relaxed__1_relaxed.cif,-0.19408908,LiCaPb6_gen_1354_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2AgPb_gen_8190_relaxed__1_relaxed.cif,-0.0011296868,-9.583102643042828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AgPb_gen_8190_relaxed__1_relaxed.cif,-0.256209,Li2AgPb_gen_8190_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Li2Yb4Pd2Rh_gen_8201_relaxed__1_relaxed.cif,-0.000470303,-1.6500748848100912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Yb4Pd2Rh_gen_8201_relaxed__1_relaxed.cif,-0.80906665,Li2Yb4Pd2Rh_gen_8201_relaxed__1,4.222222222222222,3.3920750049941666
CrystalLLM-no-sg,formula_Li3Mg3Ir4_gen_9034_relaxed__1_relaxed.cif,0.0006215498,-3.7166749396799545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Mg3Ir4_gen_9034_relaxed__1_relaxed.cif,-0.22641152,Li3Mg3Ir4_gen_9034_relaxed__1,7.444444444444445,3.095197394929804
CrystalLLM-no-sg,formula_LaDy3_gen_7042_relaxed__1_relaxed.cif,-0.0006090626,-0.2384109890411785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDy3_gen_7042_relaxed__1_relaxed.cif,0.019085333,LaDy3_gen_7042_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaCeS2N_gen_811_relaxed__1_relaxed.cif,0.99684715,-0.068668098503086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCeS2N_gen_811_relaxed__1_relaxed.cif,-2.1542966,LaCeS2N_gen_811_relaxed__1,3.0,2.0976176963403033
CrystalLLM-no-sg,formula_Li2HgGe2_gen_2127_relaxed__1_relaxed.cif,-0.0028230324,-1.175712077780356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2HgGe2_gen_2127_relaxed__1_relaxed.cif,-0.19727957,Li2HgGe2_gen_2127_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_LaBPt4_gen_9719_relaxed__1_relaxed.cif,-0.0016238056,4.207435469810372e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaBPt4_gen_9719_relaxed__1_relaxed.cif,-0.8222103,LaBPt4_gen_9719_relaxed__1,5.0,4.358898943540674
CrystalLLM-no-sg,formula_Li2La2MgC2IO12_gen_9721_relaxed__1_relaxed.cif,0.9978256,-2.337155552891244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2La2MgC2IO12_gen_9721_relaxed__1_relaxed.cif,-1.8985958,Li2La2MgC2IO12_gen_9721_relaxed__1,2.8,1.8867962264113207
CrystalLLM-no-sg,formula_Li2V5O11_gen_5814_relaxed__1_relaxed.cif,0.99890924,-0.1017939875430721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2V5O11_gen_5814_relaxed__1_relaxed.cif,-2.2807252,Li2V5O11_gen_5814_relaxed__1,2.2777777777777777,1.1928283640879938
CrystalLLM-no-sg,formula_LiIn6Hg13_gen_11019_relaxed__1_relaxed.cif,-0.0011183582,-0.9200998646951514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiIn6Hg13_gen_11019_relaxed__1_relaxed.cif,-0.03710188,LiIn6Hg13_gen_11019_relaxed__1,7.0,1.0954451150103321
CrystalLLM-no-sg,formula_LiGa4Ag2Ru_gen_3787_relaxed__1_relaxed.cif,-0.00015022233,-2.654954426524537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGa4Ag2Ru_gen_3787_relaxed__1_relaxed.cif,-0.24783519,LiGa4Ag2Ru_gen_3787_relaxed__1,7.25,1.299038105676658
CrystalLLM-no-sg,formula_LaNd3(YAs3)2_gen_2939_relaxed__1_relaxed.cif,-0.0013377257,7.017746648931018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd3(YAs3)2_gen_2939_relaxed__1_relaxed.cif,-1.0108627,LaNd3(YAs3)2_gen_2939_relaxed__1,4.666666666666667,2.6246692913372702
CrystalLLM-no-sg,formula_Li2Tl5CuOF11_gen_8814_relaxed__1_relaxed.cif,0.9998287,-0.0755748968091704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Tl5CuOF11_gen_8814_relaxed__1_relaxed.cif,-2.1920662,Li2Tl5CuOF11_gen_8814_relaxed__1,2.5,1.3844373104863459
CrystalLLM-no-sg,formula_Li5(MgZn)4_gen_1285_relaxed__1_relaxed.cif,-0.0029344335,-3.841306267742394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5(MgZn)4_gen_1285_relaxed__1_relaxed.cif,-0.119113326,Li5(MgZn)4_gen_1285_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiCeSm5Ru3_gen_6240_relaxed__1_relaxed.cif,-0.0010853,-3.286564902250053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeSm5Ru3_gen_6240_relaxed__1_relaxed.cif,-0.20936903,LiCeSm5Ru3_gen_6240_relaxed__1,4.2,1.3266499161421599
CrystalLLM-no-sg,formula_Li6Ag_gen_11137_relaxed__1_relaxed.cif,-0.0014444627,-7.051626544695512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6Ag_gen_11137_relaxed__1_relaxed.cif,0.07467756,Li6Ag_gen_11137_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_Li2TlHg7_gen_9396_relaxed__1_relaxed.cif,-0.0024534017,-1.2624342233634258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2TlHg7_gen_9396_relaxed__1_relaxed.cif,-0.1938917,Li2TlHg7_gen_9396_relaxed__1,5.555555555555555,1.1653431646335017
CrystalLLM-no-sg,formula_Li2Y3ErSe6_gen_2515_relaxed__1_relaxed.cif,0.99895096,-0.8573495554454628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Y3ErSe6_gen_2515_relaxed__1_relaxed.cif,-1.7775819,Li2Y3ErSe6_gen_2515_relaxed__1,3.3076923076923075,0.7216024245882199
CrystalLLM-no-sg,formula_LaPr2Ho_gen_5759_relaxed__1_relaxed.cif,-0.001115445,-0.5940473238670283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr2Ho_gen_5759_relaxed__1_relaxed.cif,0.014503837,LaPr2Ho_gen_5759_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaNdHgPb_gen_4937_relaxed__1_relaxed.cif,-0.001338087,-0.9098770500340514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdHgPb_gen_4937_relaxed__1_relaxed.cif,-0.57820284,LaNdHgPb_gen_4937_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li3Zn5Hg2_gen_3553_relaxed__1_relaxed.cif,-0.001774285,-0.382657732434798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Zn5Hg2_gen_3553_relaxed__1_relaxed.cif,-0.24398553,Li3Zn5Hg2_gen_3553_relaxed__1,7.555555555555555,4.57313680605704
CrystalLLM-no-sg,formula_LaCuBr_gen_4840_relaxed__1_relaxed.cif,0.001164455,-2.313934032655272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCuBr_gen_4840_relaxed__1_relaxed.cif,-0.85588264,LaCuBr_gen_4840_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_LaTbGeS_gen_402_relaxed__1_relaxed.cif,0.00018672645,-3.422824031677304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbGeS_gen_402_relaxed__1_relaxed.cif,-1.0183123,LaTbGeS_gen_402_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_LiCu2BiSe4_gen_11153_relaxed__1_relaxed.cif,0.006917268,-0.3135650311888657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCu2BiSe4_gen_11153_relaxed__1_relaxed.cif,-0.52223927,LiCu2BiSe4_gen_11153_relaxed__1,2.75,1.1989578808281798
CrystalLLM-no-sg,formula_Li3Dy3Au2_gen_6166_relaxed__1_relaxed.cif,-0.0019999892,-1.8125126216910472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Dy3Au2_gen_6166_relaxed__1_relaxed.cif,-0.33528155,Li3Dy3Au2_gen_6166_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Li2EuPH2_gen_3964_relaxed__1_relaxed.cif,-0.001273293,-2.492901840396448e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2EuPH2_gen_3964_relaxed__1_relaxed.cif,-0.71723497,Li2EuPH2_gen_3964_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Li2Dy4AlS8_gen_4503_relaxed__1_relaxed.cif,0.001981929,-3.120010319713801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Dy4AlS8_gen_4503_relaxed__1_relaxed.cif,-1.9506618,Li2Dy4AlS8_gen_4503_relaxed__1,4.5,1.2747548783981961
CrystalLLM-no-sg,formula_LaNiSn5_gen_5704_relaxed__1_relaxed.cif,0.00044273585,-1.7662332405742347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNiSn5_gen_5704_relaxed__1_relaxed.cif,-0.20988712,LaNiSn5_gen_5704_relaxed__1,4.375,3.461845606031557
CrystalLLM-no-sg,formula_LiLa2Tl_gen_1890_relaxed__1_relaxed.cif,-0.00014072284,-2.573350346800244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2Tl_gen_1890_relaxed__1_relaxed.cif,-0.27640763,LiLa2Tl_gen_1890_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_LiEuTmIn_gen_7766_relaxed__1_relaxed.cif,-0.0005758852,-0.0255426263763002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEuTmIn_gen_7766_relaxed__1_relaxed.cif,-0.62919754,LiEuTmIn_gen_7766_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LiCu2Ni_gen_8283_relaxed__1_relaxed.cif,-0.0008953735,-9.625793325663065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCu2Ni_gen_8283_relaxed__1_relaxed.cif,-0.056403488,LiCu2Ni_gen_8283_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiDy3_gen_10037_relaxed__1_relaxed.cif,-0.0013876818,-1.0063588322123946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDy3_gen_10037_relaxed__1_relaxed.cif,0.14461362,LiDy3_gen_10037_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li4Ho3Ge4_gen_3596_relaxed__1_relaxed.cif,-0.0014630407,-0.6907441565708667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Ho3Ge4_gen_3596_relaxed__1_relaxed.cif,-0.67819047,Li4Ho3Ge4_gen_3596_relaxed__1,4.909090909090909,2.778310325442932
CrystalLLM-no-sg,formula_LaNdErHg_gen_1940_relaxed__1_relaxed.cif,-0.0010714196,-2.370939421645089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdErHg_gen_1940_relaxed__1_relaxed.cif,0.53108466,LaNdErHg_gen_1940_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li8La_gen_5940_relaxed__1_relaxed.cif,-0.0020919666,-2.446977722908904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li8La_gen_5940_relaxed__1_relaxed.cif,0.22729033,Li8La_gen_5940_relaxed__1,11.0,1.4142135623730951
CrystalLLM-no-sg,formula_Li4Cu5Se7_gen_7401_relaxed__1_relaxed.cif,0.9982079,-0.6211749299084703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Cu5Se7_gen_7401_relaxed__1_relaxed.cif,-0.71048844,Li4Cu5Se7_gen_7401_relaxed__1,4.588235294117647,1.1910856900774465
CrystalLLM-no-sg,formula_LaPr2Dy2Ho_gen_2835_relaxed__1_relaxed.cif,-0.0011744201,-4.773419885861456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr2Dy2Ho_gen_2835_relaxed__1_relaxed.cif,-0.10086829,LaPr2Dy2Ho_gen_2835_relaxed__1,4.333333333333333,4.027681991198191
CrystalLLM-no-sg,formula_LaPrIr2_gen_10793_relaxed__1_relaxed.cif,-0.00072873384,-2.222233618174095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrIr2_gen_10793_relaxed__1_relaxed.cif,-0.40087914,LaPrIr2_gen_10793_relaxed__1,3.5,2.598076211353316
CrystalLLM-no-sg,formula_LaMgPd2_gen_4421_relaxed__1_relaxed.cif,-0.0008848235,-3.569064103220271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaMgPd2_gen_4421_relaxed__1_relaxed.cif,-0.6962769,LaMgPd2_gen_4421_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_LaNd2SmDy2_gen_3562_relaxed__1_relaxed.cif,-0.0004647933,-5.2690330394142824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd2SmDy2_gen_3562_relaxed__1_relaxed.cif,0.061413705,LaNd2SmDy2_gen_3562_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Li3Zr2TiSe6_gen_11775_relaxed__1_relaxed.cif,0.00012702867,-2.267858310469117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Zr2TiSe6_gen_11775_relaxed__1_relaxed.cif,-1.2452515,Li3Zr2TiSe6_gen_11775_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-no-sg,formula_LaYNb2O8_gen_8170_relaxed__1_relaxed.cif,0.9981569,-4.602410189691218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaYNb2O8_gen_8170_relaxed__1_relaxed.cif,-3.318806,LaYNb2O8_gen_8170_relaxed__1,3.1666666666666665,1.950783318453271
CrystalLLM-no-sg,formula_LiBe6Au13_gen_2450_relaxed__1_relaxed.cif,-0.00071920827,-8.109281427336885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiBe6Au13_gen_2450_relaxed__1_relaxed.cif,-0.06100458,LiBe6Au13_gen_2450_relaxed__1,3.9130434782608696,1.9541047873255852
CrystalLLM-no-sg,formula_LaPrTe3_gen_2519_relaxed__1_relaxed.cif,0.0001667738,-3.446736831837558e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrTe3_gen_2519_relaxed__1_relaxed.cif,-1.4225588,LaPrTe3_gen_2519_relaxed__1,4.8,0.9797958971132712
CrystalLLM-no-sg,formula_Li2Si2AgAu7_gen_10746_relaxed__1_relaxed.cif,-0.00010449067,-8.826448240331397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Si2AgAu7_gen_10746_relaxed__1_relaxed.cif,-0.30226165,Li2Si2AgAu7_gen_10746_relaxed__1,6.4,2.1071307505705477
CrystalLLM-no-sg,formula_LaSmY2_gen_11427_relaxed__1_relaxed.cif,-0.00037091225,-1.1274266766180825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSmY2_gen_11427_relaxed__1_relaxed.cif,0.3839709,LaSmY2_gen_11427_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Li2HgPb_gen_8563_relaxed__1_relaxed.cif,-0.0037127659,5.955871496270318e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2HgPb_gen_8563_relaxed__1_relaxed.cif,-0.30456257,Li2HgPb_gen_8563_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_LiCeZnSn_gen_4185_relaxed__1_relaxed.cif,-0.00035713613,-2.351694234903366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeZnSn_gen_4185_relaxed__1_relaxed.cif,-0.32945716,LiCeZnSn_gen_4185_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_Li2PrCdPd4_gen_1517_relaxed__1_relaxed.cif,-0.00031726807,-5.7293317631955295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2PrCdPd4_gen_1517_relaxed__1_relaxed.cif,-0.6246068,Li2PrCdPd4_gen_1517_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_LiCl2_gen_10875_relaxed__1_relaxed.cif,1.0008155,-12.29434258881906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCl2_gen_10875_relaxed__1_relaxed.cif,-1.5691432,LiCl2_gen_10875_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_LiErHg2_gen_10094_relaxed__1_relaxed.cif,-0.0023854114,4.4875722422783554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiErHg2_gen_10094_relaxed__1_relaxed.cif,-0.4510008,LiErHg2_gen_10094_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiAlPt_gen_7052_relaxed__1_relaxed.cif,-0.0019453093,-1.521536871328548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAlPt_gen_7052_relaxed__1_relaxed.cif,-0.80358577,LiAlPt_gen_7052_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LiAl2Zn3_gen_1054_relaxed__1_relaxed.cif,-0.0020452887,1.0514336012940825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAl2Zn3_gen_1054_relaxed__1_relaxed.cif,-0.18258417,LiAl2Zn3_gen_1054_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2Cd(SnHg)4_gen_1733_relaxed__1_relaxed.cif,-0.0024557635,-0.0195898502039084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cd(SnHg)4_gen_1733_relaxed__1_relaxed.cif,-0.1752041,Li2Cd(SnHg)4_gen_1733_relaxed__1,8.727272727272727,1.6006197146962735
CrystalLLM-no-sg,formula_LiCaCd2_gen_9234_relaxed__1_relaxed.cif,-0.004073456,3.864736021501641e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaCd2_gen_9234_relaxed__1_relaxed.cif,-0.3202862,LiCaCd2_gen_9234_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_LaHg_gen_11275_relaxed__1_relaxed.cif,-0.0019325614,-8.00784453246216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHg_gen_11275_relaxed__1_relaxed.cif,-0.47145346,LaHg_gen_11275_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaAsRh_gen_6966_relaxed__1_relaxed.cif,-0.0011551343,-1.5631455168444258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAsRh_gen_6966_relaxed__1_relaxed.cif,-1.1818401,LaAsRh_gen_6966_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Li3CuAg2F6_gen_9033_relaxed__1_relaxed.cif,1.0008888,-0.4164461196503033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3CuAg2F6_gen_9033_relaxed__1_relaxed.cif,-2.198817,Li3CuAg2F6_gen_9033_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_Li2EuGe_gen_1702_relaxed__1_relaxed.cif,-0.0018383265,-1.2381181902827587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2EuGe_gen_1702_relaxed__1_relaxed.cif,-0.44026944,Li2EuGe_gen_1702_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_La8Al3Pd_gen_11604_relaxed__1_relaxed.cif,-0.00032394752,-1.1574461281400032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8Al3Pd_gen_11604_relaxed__1_relaxed.cif,-0.837263,La8Al3Pd_gen_11604_relaxed__1,4.857142857142857,2.294625486315573
CrystalLLM-no-sg,formula_LaWO4_gen_5723_relaxed__1_relaxed.cif,0.9981122,-2.550399332080788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaWO4_gen_5723_relaxed__1_relaxed.cif,-3.0104437,LaWO4_gen_5723_relaxed__1,2.6666666666666665,1.7950549357115013
CrystalLLM-no-sg,formula_LiIn3Ni_gen_10855_relaxed__1_relaxed.cif,-0.0018545873,-3.6192022355649183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiIn3Ni_gen_10855_relaxed__1_relaxed.cif,0.010583535,LiIn3Ni_gen_10855_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_La9Nd4Dy3_gen_11430_relaxed__1_relaxed.cif,-0.0005560145,-0.5609703174407987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La9Nd4Dy3_gen_11430_relaxed__1_relaxed.cif,0.020741478,La9Nd4Dy3_gen_11430_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiEuAg_gen_436_relaxed__1_relaxed.cif,0.001181215,-4.840391805316662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEuAg_gen_436_relaxed__1_relaxed.cif,-0.22257507,LiEuAg_gen_436_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_LaCdIn_gen_6657_relaxed__1_relaxed.cif,-0.00041509047,-7.20782313691346e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCdIn_gen_6657_relaxed__1_relaxed.cif,-0.46868384,LaCdIn_gen_6657_relaxed__1,5.333333333333333,2.6246692913372702
CrystalLLM-no-sg,formula_LaPrAgIr_gen_6252_relaxed__1_relaxed.cif,-0.00032289326,-2.278039982567571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrAgIr_gen_6252_relaxed__1_relaxed.cif,0.04110332,LaPrAgIr_gen_6252_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiGa2AgHg_gen_8615_relaxed__1_relaxed.cif,-0.002341438,-2.25935174327465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGa2AgHg_gen_8615_relaxed__1_relaxed.cif,-0.11025545,LiGa2AgHg_gen_8615_relaxed__1,5.2,2.039607805437114
CrystalLLM-no-sg,formula_LaTb(ScHg)2_gen_1646_relaxed__1_relaxed.cif,-0.00089500844,-1.3908293642989051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb(ScHg)2_gen_1646_relaxed__1_relaxed.cif,-0.6252209,LaTb(ScHg)2_gen_1646_relaxed__1,4.6,2.576819745345025
CrystalLLM-no-sg,formula_Li2Be2Au5_gen_5648_relaxed__1_relaxed.cif,-0.0013483912,-1.278411429821492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Be2Au5_gen_5648_relaxed__1_relaxed.cif,-0.29290003,Li2Be2Au5_gen_5648_relaxed__1,5.555555555555555,1.4989708403591155
CrystalLLM-no-sg,formula_LaBRh3_gen_8352_relaxed__1_relaxed.cif,-0.0015277751,-1.0190674967229365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaBRh3_gen_8352_relaxed__1_relaxed.cif,-0.761842,LaBRh3_gen_8352_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_LiCeF4_gen_7206_relaxed__1_relaxed.cif,1.0001874,-4.678624312187444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeF4_gen_7206_relaxed__1_relaxed.cif,-3.8481853,LiCeF4_gen_7206_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_La6MgHg3_gen_11241_relaxed__1_relaxed.cif,-0.0015452541,-1.261738704594915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6MgHg3_gen_11241_relaxed__1_relaxed.cif,-0.29581195,La6MgHg3_gen_11241_relaxed__1,5.111111111111111,2.1829869671542776
CrystalLLM-no-sg,formula_LaNd3Y4_gen_7846_relaxed__1_relaxed.cif,-0.0005096793,-0.5360664904947857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd3Y4_gen_7846_relaxed__1_relaxed.cif,0.019143194,LaNd3Y4_gen_7846_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiErScHg_gen_7660_relaxed__1_relaxed.cif,-0.0019154176,-3.6692190655470975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiErScHg_gen_7660_relaxed__1_relaxed.cif,0.5556177,LiErScHg_gen_7660_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiCaLaGa_gen_11318_relaxed__1_relaxed.cif,-0.0011529028,-2.536342794041618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaLaGa_gen_11318_relaxed__1_relaxed.cif,-0.37577182,LiCaLaGa_gen_11318_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Li2Nd5Ge3_gen_450_relaxed__1_relaxed.cif,-0.00046995282,-1.7944498135580684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Nd5Ge3_gen_450_relaxed__1_relaxed.cif,-0.4010477,Li2Nd5Ge3_gen_450_relaxed__1,3.272727272727273,1.1354541815269814
CrystalLLM-no-sg,formula_LiCe(NiAs)2_gen_2271_relaxed__1_relaxed.cif,-0.0024911426,-7.665125682147519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCe(NiAs)2_gen_2271_relaxed__1_relaxed.cif,-0.40674454,LiCe(NiAs)2_gen_2271_relaxed__1,3.0,2.345207879911715
CrystalLLM-no-sg,formula_LaDyEr2_gen_9047_relaxed__1_relaxed.cif,-0.0007340014,-2.2146188164394287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDyEr2_gen_9047_relaxed__1_relaxed.cif,1.3733029,LaDyEr2_gen_9047_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Li10CaCd2_gen_10126_relaxed__1_relaxed.cif,-0.0047537386,-2.4618421089141163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li10CaCd2_gen_10126_relaxed__1_relaxed.cif,-0.114029706,Li10CaCd2_gen_10126_relaxed__1,5.666666666666667,2.8284271247461903
CrystalLLM-no-sg,formula_LiGeI3_gen_9933_relaxed__1_relaxed.cif,1.0003561,-1.2149481470938237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGeI3_gen_9933_relaxed__1_relaxed.cif,-0.76141727,LiGeI3_gen_9933_relaxed__1,2.0,1.2649110640673518
CrystalLLM-no-sg,formula_Li(AgAu4)2_gen_7950_relaxed__1_relaxed.cif,0.00020090118,-1.1459623494754576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(AgAu4)2_gen_7950_relaxed__1_relaxed.cif,-0.096817784,Li(AgAu4)2_gen_7950_relaxed__1,8.0,2.1320071635561044
CrystalLLM-no-sg,formula_Li2HgH2Pd_gen_10956_relaxed__1_relaxed.cif,-0.0039066337,-26.62722872122999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2HgH2Pd_gen_10956_relaxed__1_relaxed.cif,-0.18327765,Li2HgH2Pd_gen_10956_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Li2Mg(CdPd)2_gen_10751_relaxed__1_relaxed.cif,-0.0014320612,-2.681302660929644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg(CdPd)2_gen_10751_relaxed__1_relaxed.cif,-0.34865683,Li2Mg(CdPd)2_gen_10751_relaxed__1,4.857142857142857,2.356060357495806
CrystalLLM-no-sg,formula_Li2Y(InAg)2_gen_5398_relaxed__1_relaxed.cif,-0.0026243739,-0.9901883053037228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Y(InAg)2_gen_5398_relaxed__1_relaxed.cif,-0.31813985,Li2Y(InAg)2_gen_5398_relaxed__1,6.857142857142857,2.4743582965269675
CrystalLLM-no-sg,formula_Li2Mn(NiO3)2_gen_8833_relaxed__1_relaxed.cif,0.9971075,-1.996334522391341e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mn(NiO3)2_gen_8833_relaxed__1_relaxed.cif,-1.09991,Li2Mn(NiO3)2_gen_8833_relaxed__1,2.5454545454545454,1.3047909176733932
CrystalLLM-no-sg,formula_La8Ni3AuI4_gen_10231_relaxed__1_relaxed.cif,-0.00037683174,-1.1152972544938265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8Ni3AuI4_gen_10231_relaxed__1_relaxed.cif,-0.8601352,La8Ni3AuI4_gen_10231_relaxed__1,3.6,1.1430952132988166
CrystalLLM-no-sg,formula_Li4HgPb5_gen_6747_relaxed__1_relaxed.cif,-0.004632443,-0.1776863607340719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4HgPb5_gen_6747_relaxed__1_relaxed.cif,-0.2573421,Li4HgPb5_gen_6747_relaxed__1,5.428571428571429,2.498979383505129
CrystalLLM-no-sg,formula_Li2MgZn_gen_11517_relaxed__1_relaxed.cif,-0.00205829,-1.5930491009276014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2MgZn_gen_11517_relaxed__1_relaxed.cif,-0.14314769,Li2MgZn_gen_11517_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Li2La2In_gen_11595_relaxed__1_relaxed.cif,-0.00034305826,-1.935131560588201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2La2In_gen_11595_relaxed__1_relaxed.cif,-0.15481497,Li2La2In_gen_11595_relaxed__1,6.4,1.4966629547095764
CrystalLLM-no-sg,formula_LiBiSe2_gen_6991_relaxed__1_relaxed.cif,0.998335,-0.1459160505944051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiBiSe2_gen_6991_relaxed__1_relaxed.cif,-0.8837242,LiBiSe2_gen_6991_relaxed__1,5.5,0.8660254037844386
CrystalLLM-no-sg,formula_LiCdPtRh_gen_5437_relaxed__1_relaxed.cif,-0.0025423206,-1.1075425020598585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCdPtRh_gen_5437_relaxed__1_relaxed.cif,-0.2774007,LiCdPtRh_gen_5437_relaxed__1,11.25,1.299038105676658
CrystalLLM-no-sg,formula_LiCa2Cd_gen_9176_relaxed__1_relaxed.cif,-0.003030274,-1.5360795752340308e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa2Cd_gen_9176_relaxed__1_relaxed.cif,-0.20231134,LiCa2Cd_gen_9176_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li(TmAu)2_gen_5847_relaxed__1_relaxed.cif,-0.00018639117,-0.8407619133504657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(TmAu)2_gen_5847_relaxed__1_relaxed.cif,-0.6352278,Li(TmAu)2_gen_5847_relaxed__1,6.4,1.854723699099141
CrystalLLM-no-sg,formula_LaNiGe3_gen_4273_relaxed__1_relaxed.cif,-0.0005531609,-2.144994446383484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNiGe3_gen_4273_relaxed__1_relaxed.cif,-0.10135837,LaNiGe3_gen_4273_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_LiHo4PdN2_gen_11266_relaxed__1_relaxed.cif,0.0007451698,-1.2707279283487376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo4PdN2_gen_11266_relaxed__1_relaxed.cif,-1.1388937,LiHo4PdN2_gen_11266_relaxed__1,2.5,2.1213203435596424
CrystalLLM-no-sg,formula_LaEuAg2_gen_11290_relaxed__1_relaxed.cif,-0.0015453845,-0.8672344867969065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaEuAg2_gen_11290_relaxed__1_relaxed.cif,-0.29559988,LaEuAg2_gen_11290_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Li2YAu_gen_4346_relaxed__1_relaxed.cif,-0.0027816072,-6.67484890221969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2YAu_gen_4346_relaxed__1_relaxed.cif,-0.43163615,Li2YAu_gen_4346_relaxed__1,5.0,4.06201920231798
CrystalLLM-no-sg,formula_Li2LaAu2_gen_11796_relaxed__1_relaxed.cif,-0.0017902963,-2.667651243458942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2LaAu2_gen_11796_relaxed__1_relaxed.cif,-0.61340094,Li2LaAu2_gen_11796_relaxed__1,5.2,3.6551333764994123
CrystalLLM-no-sg,formula_LaTbRh2_gen_1538_relaxed__1_relaxed.cif,-0.0011356659,-2.097660551314914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbRh2_gen_1538_relaxed__1_relaxed.cif,-0.39832324,LaTbRh2_gen_1538_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_LaTbY2_gen_6434_relaxed__1_relaxed.cif,-8.0186874e-05,-0.9701170133639052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbY2_gen_6434_relaxed__1_relaxed.cif,0.075860664,LaTbY2_gen_6434_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li2(TbTm)5_gen_6552_relaxed__1_relaxed.cif,-0.0023016408,-3.538439864176919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2(TbTm)5_gen_6552_relaxed__1_relaxed.cif,0.300481,Li2(TbTm)5_gen_6552_relaxed__1,5.818181818181818,4.8956043701222764
CrystalLLM-no-sg,formula_LaTb2NdY2_gen_1861_relaxed__1_relaxed.cif,-0.00045602396,-0.4740579888544135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb2NdY2_gen_1861_relaxed__1_relaxed.cif,0.012709573,LaTb2NdY2_gen_1861_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La8(RuPb)3_gen_6060_relaxed__1_relaxed.cif,-0.0017414875,-0.012807444828071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8(RuPb)3_gen_6060_relaxed__1_relaxed.cif,-1.2453188,La8(RuPb)3_gen_6060_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Li3Bi3Pt4_gen_4833_relaxed__1_relaxed.cif,-0.002240423,-0.8917178280943161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Bi3Pt4_gen_4833_relaxed__1_relaxed.cif,-0.44759658,Li3Bi3Pt4_gen_4833_relaxed__1,5.0,2.449489742783178
CrystalLLM-no-sg,formula_LiCe2TmSe4_gen_10935_relaxed__1_relaxed.cif,-0.0002487898,-8.047991914164102e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCe2TmSe4_gen_10935_relaxed__1_relaxed.cif,-2.173139,LiCe2TmSe4_gen_10935_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_Li2MgNi7O9_gen_1345_relaxed__1_relaxed.cif,-0.0005970523,-8.456235933384054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2MgNi7O9_gen_1345_relaxed__1_relaxed.cif,-0.9444262,Li2MgNi7O9_gen_1345_relaxed__1,4.526315789473684,1.4642555519203742
CrystalLLM-no-sg,formula_LaPrHo2_gen_3637_relaxed__1_relaxed.cif,-0.0010053888,-0.4363509590278058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrHo2_gen_3637_relaxed__1_relaxed.cif,0.01816918,LaPrHo2_gen_3637_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaHo2Sn_gen_8003_relaxed__1_relaxed.cif,0.0006701946,-6.612684264821936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHo2Sn_gen_8003_relaxed__1_relaxed.cif,-0.45612812,LaHo2Sn_gen_8003_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaErSc2_gen_919_relaxed__1_relaxed.cif,-0.001300998,-3.020329505281221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaErSc2_gen_919_relaxed__1_relaxed.cif,0.011201665,LaErSc2_gen_919_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Li5CdHgAu_gen_5607_relaxed__1_relaxed.cif,-0.003761284,-2.0922228526416413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5CdHgAu_gen_5607_relaxed__1_relaxed.cif,-0.21119033,Li5CdHgAu_gen_5607_relaxed__1,5.714285714285714,2.5475077857324298
CrystalLLM-no-sg,formula_La6NiRu2Cl3_gen_11083_relaxed__1_relaxed.cif,-0.00024984777,-0.8230777745029083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6NiRu2Cl3_gen_11083_relaxed__1_relaxed.cif,-1.3290876,La6NiRu2Cl3_gen_11083_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Li5Rh_gen_8223_relaxed__1_relaxed.cif,-0.003217768,-1.3762776621380696e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Rh_gen_8223_relaxed__1_relaxed.cif,-0.0437233,Li5Rh_gen_8223_relaxed__1,11.0,1.4142135623730951
CrystalLLM-no-sg,formula_LaInNiPb2_gen_11746_relaxed__1_relaxed.cif,-0.00014225394,-2.644169679063117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaInNiPb2_gen_11746_relaxed__1_relaxed.cif,0.13344887,LaInNiPb2_gen_11746_relaxed__1,2.0,0.8944271909999159
CrystalLLM-no-sg,formula_LiCaBiH2_gen_4303_relaxed__1_relaxed.cif,0.9990622,-20.719412537817124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaBiH2_gen_4303_relaxed__1_relaxed.cif,-0.5243195,LiCaBiH2_gen_4303_relaxed__1,4.4,3.8781438859330635
CrystalLLM-no-sg,formula_Li2SnTe3_gen_1119_relaxed__1_relaxed.cif,0.0003373325,-3.118931868369438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2SnTe3_gen_1119_relaxed__1_relaxed.cif,-0.8875079,Li2SnTe3_gen_1119_relaxed__1,4.333333333333333,1.3743685418725535
CrystalLLM-no-sg,formula_Li2ZnCd_gen_2658_relaxed__1_relaxed.cif,-0.002938293,-2.9633949897816642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2ZnCd_gen_2658_relaxed__1_relaxed.cif,-0.2240722,Li2ZnCd_gen_2658_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Li2HPd6_gen_4706_relaxed__1_relaxed.cif,-0.0011955462,-1.2797565869567534e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2HPd6_gen_4706_relaxed__1_relaxed.cif,-0.3101361,Li2HPd6_gen_4706_relaxed__1,6.666666666666667,4.96655480858378
CrystalLLM-no-sg,formula_LaPrTm2_gen_11781_relaxed__1_relaxed.cif,-0.0004517436,7.08104616232362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrTm2_gen_11781_relaxed__1_relaxed.cif,0.13038266,LaPrTm2_gen_11781_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li7TlPb2_gen_11524_relaxed__1_relaxed.cif,0.9619647,-5.329642624276185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li7TlPb2_gen_11524_relaxed__1_relaxed.cif,-0.13509552,Li7TlPb2_gen_11524_relaxed__1,6.0,3.3166247903554
CrystalLLM-no-sg,formula_Li2AlFeO4_gen_7369_relaxed__1_relaxed.cif,0.9989898,-0.3687421683503911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AlFeO4_gen_7369_relaxed__1_relaxed.cif,-2.5318375,Li2AlFeO4_gen_7369_relaxed__1,2.875,0.7806247497997998
CrystalLLM-no-sg,formula_LaYPtBr_gen_6021_relaxed__1_relaxed.cif,0.0008905418,-0.4435826042140158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaYPtBr_gen_6021_relaxed__1_relaxed.cif,-1.5360547,LaYPtBr_gen_6021_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_Li2Sn4Pd5_gen_11715_relaxed__1_relaxed.cif,0.0008654669,-1.6191056677020637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Sn4Pd5_gen_11715_relaxed__1_relaxed.cif,-0.47129598,Li2Sn4Pd5_gen_11715_relaxed__1,3.7777777777777777,2.657391276244755
CrystalLLM-no-sg,formula_LaNiSn3_gen_9725_relaxed__1_relaxed.cif,0.000118888915,-2.5233972437906047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNiSn3_gen_9725_relaxed__1_relaxed.cif,-0.018100291,LaNiSn3_gen_9725_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Li5AgHg10_gen_7575_relaxed__1_relaxed.cif,-0.0016290173,-4.075031614056944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5AgHg10_gen_7575_relaxed__1_relaxed.cif,-0.14597766,Li5AgHg10_gen_7575_relaxed__1,6.5,3.122498999199199
CrystalLLM-no-sg,formula_LaInHgPb_gen_6544_relaxed__1_relaxed.cif,-0.0005053431,-1.770047273580316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaInHgPb_gen_6544_relaxed__1_relaxed.cif,0.033455938,LaInHgPb_gen_6544_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_La8Tl_gen_2843_relaxed__1_relaxed.cif,-0.00029935315,1.3414337992180034e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8Tl_gen_2843_relaxed__1_relaxed.cif,1.009563,La8Tl_gen_2843_relaxed__1,6.857142857142857,6.998542122237651
CrystalLLM-no-sg,formula_Li3(NdTe2)4_gen_10426_relaxed__1_relaxed.cif,-0.0007997528,-0.1669908029658495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3(NdTe2)4_gen_10426_relaxed__1_relaxed.cif,-1.3489047,Li3(NdTe2)4_gen_10426_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_LaPr5Tm2_gen_8734_relaxed__1_relaxed.cif,-0.000616204,-0.286694108097146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr5Tm2_gen_8734_relaxed__1_relaxed.cif,0.13166478,LaPr5Tm2_gen_8734_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_Li4TmTl5_gen_759_relaxed__1_relaxed.cif,-0.0015062168,-0.0163505729955336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4TmTl5_gen_759_relaxed__1_relaxed.cif,-0.2532959,Li4TmTl5_gen_759_relaxed__1,5.555555555555555,1.7069212773041353
CrystalLLM-no-sg,formula_Li4MgPb5_gen_7357_relaxed__1_relaxed.cif,0.00021576881,-4.084829323322206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4MgPb5_gen_7357_relaxed__1_relaxed.cif,-0.12096909,Li4MgPb5_gen_7357_relaxed__1,3.0,1.7888543819998317
CrystalLLM-no-sg,formula_Li11Tl2Sn7_gen_10294_relaxed__1_relaxed.cif,3.2521784e-05,-8.768962849844633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li11Tl2Sn7_gen_10294_relaxed__1_relaxed.cif,-0.32420838,Li11Tl2Sn7_gen_10294_relaxed__1,6.588235294117647,1.784205986835659
CrystalLLM-no-sg,formula_LiHo(ScAu2)2_gen_3061_relaxed__1_relaxed.cif,-0.0010519773,-1.596669493393739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo(ScAu2)2_gen_3061_relaxed__1_relaxed.cif,-0.6052493,LiHo(ScAu2)2_gen_3061_relaxed__1,6.25,3.897114317029974
CrystalLLM-no-sg,formula_LiHo4AlO8_gen_7883_relaxed__1_relaxed.cif,0.66564536,-7.452674760447048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo4AlO8_gen_7883_relaxed__1_relaxed.cif,-2.8740706,LiHo4AlO8_gen_7883_relaxed__1,3.75,1.299038105676658
CrystalLLM-no-sg,formula_LaNdCdIn_gen_7764_relaxed__1_relaxed.cif,0.00029388443,-1.8812771396632213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdCdIn_gen_7764_relaxed__1_relaxed.cif,-0.38617533,LaNdCdIn_gen_7764_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiAgAs_gen_5205_relaxed__1_relaxed.cif,0.0003440976,-1.117988253425073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAgAs_gen_5205_relaxed__1_relaxed.cif,-0.39637357,LiAgAs_gen_5205_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_LiGe2SbSe4_gen_9370_relaxed__1_relaxed.cif,0.9965513,-0.6933215851875311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGe2SbSe4_gen_9370_relaxed__1_relaxed.cif,-0.53787017,LiGe2SbSe4_gen_9370_relaxed__1,3.25,0.4330127018922193
CrystalLLM-no-sg,formula_Li2TbTm_gen_5146_relaxed__1_relaxed.cif,-0.001629103,-1.2840266240547926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2TbTm_gen_5146_relaxed__1_relaxed.cif,0.2833525,Li2TbTm_gen_5146_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaYMg_gen_8342_relaxed__1_relaxed.cif,-0.0005707331,-1.5152160422742538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaYMg_gen_8342_relaxed__1_relaxed.cif,0.013103768,LaYMg_gen_8342_relaxed__1,6.666666666666667,3.858612300930075
CrystalLLM-no-sg,formula_LiCaIn2_gen_617_relaxed__1_relaxed.cif,-0.0032317787,-1.0714645705956561e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaIn2_gen_617_relaxed__1_relaxed.cif,-0.40269834,LiCaIn2_gen_617_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Li(CuCl2)4_gen_9197_relaxed__1_relaxed.cif,0.004438661,-2.6967653831637777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(CuCl2)4_gen_9197_relaxed__1_relaxed.cif,-1.0439872,Li(CuCl2)4_gen_9197_relaxed__1,3.076923076923077,0.8284868934053083
CrystalLLM-no-sg,formula_LiEr2Co_gen_3822_relaxed__1_relaxed.cif,0.0016406737,-2.411238178159871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEr2Co_gen_3822_relaxed__1_relaxed.cif,0.020384938,LiEr2Co_gen_3822_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiCaTbGe2_gen_5021_relaxed__1_relaxed.cif,-0.001220949,-3.7035500468525897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaTbGe2_gen_5021_relaxed__1_relaxed.cif,-0.61953235,LiCaTbGe2_gen_5021_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_LaCeRu_gen_8989_relaxed__1_relaxed.cif,-0.0010601059,-2.098177534125899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCeRu_gen_8989_relaxed__1_relaxed.cif,-0.3085582,LaCeRu_gen_8989_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_LiCaHoIn_gen_10375_relaxed__1_relaxed.cif,-0.002377119,-3.6177042832624298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaHoIn_gen_10375_relaxed__1_relaxed.cif,0.24924654,LiCaHoIn_gen_10375_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiFeCuI4_gen_6525_relaxed__1_relaxed.cif,0.00030945614,-0.1104213124996405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiFeCuI4_gen_6525_relaxed__1_relaxed.cif,-0.660908,LiFeCuI4_gen_6525_relaxed__1,3.4285714285714284,0.49487165930539345
CrystalLLM-no-sg,formula_LaNd4Dy_gen_1482_relaxed__1_relaxed.cif,-0.00017174333,-2.821824528848497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd4Dy_gen_1482_relaxed__1_relaxed.cif,0.14060369,LaNd4Dy_gen_1482_relaxed__1,6.8,0.39999999999999997
CrystalLLM-no-sg,formula_Li2Sc3Se5_gen_1007_relaxed__1_relaxed.cif,0.87635005,-0.2693664891820935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Sc3Se5_gen_1007_relaxed__1_relaxed.cif,-1.8133856,Li2Sc3Se5_gen_1007_relaxed__1,5.2,0.9797958971132713
CrystalLLM-no-sg,formula_Li2Sm(MgTl)2_gen_10861_relaxed__1_relaxed.cif,-0.0014695115,-2.3112176116968075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Sm(MgTl)2_gen_10861_relaxed__1_relaxed.cif,0.535274,Li2Sm(MgTl)2_gen_10861_relaxed__1,4.571428571428571,1.3997084244475304
CrystalLLM-no-sg,formula_Li2La3Ce3N8_gen_5625_relaxed__1_relaxed.cif,0.00040316582,-7.4381740702396675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2La3Ce3N8_gen_5625_relaxed__1_relaxed.cif,-0.70138013,Li2La3Ce3N8_gen_5625_relaxed__1,1.8888888888888888,1.6960375024970828
CrystalLLM-no-sg,formula_LaSm3Dy2Y3_gen_10475_relaxed__1_relaxed.cif,-0.0009403974,-1.5153901352332204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm3Dy2Y3_gen_10475_relaxed__1_relaxed.cif,0.4376084,LaSm3Dy2Y3_gen_10475_relaxed__1,4.4,1.9595917942265424
CrystalLLM-no-sg,formula_LiEr4Al3_gen_5841_relaxed__1_relaxed.cif,-0.00054971874,-5.253660009779616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEr4Al3_gen_5841_relaxed__1_relaxed.cif,-0.2810325,LiEr4Al3_gen_5841_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiGe2Rh_gen_2962_relaxed__1_relaxed.cif,-0.0013196692,-2.0629024501441524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGe2Rh_gen_2962_relaxed__1_relaxed.cif,-0.49365035,LiGe2Rh_gen_2962_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_LiAl3_gen_4603_relaxed__1_relaxed.cif,-0.0017220154,1.225401098410002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAl3_gen_4603_relaxed__1_relaxed.cif,-0.14477657,LiAl3_gen_4603_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiLaAlPd_gen_10741_relaxed__1_relaxed.cif,-0.0008371994,-1.0129796625237124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLaAlPd_gen_10741_relaxed__1_relaxed.cif,-0.5643679,LiLaAlPd_gen_10741_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_LaDyIn2_gen_7452_relaxed__1_relaxed.cif,-0.00076697767,-6.722430107562964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDyIn2_gen_7452_relaxed__1_relaxed.cif,-0.47874784,LaDyIn2_gen_7452_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li2Pr3Cr2Ga2O11_gen_525_relaxed__1_relaxed.cif,0.99953985,-0.1112564528235806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Pr3Cr2Ga2O11_gen_525_relaxed__1_relaxed.cif,-2.2459557,Li2Pr3Cr2Ga2O11_gen_525_relaxed__1,2.45,1.1608186766243898
CrystalLLM-no-sg,formula_LaSm3(DySe3)2_gen_987_relaxed__1_relaxed.cif,0.9982233,-0.058852768298992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm3(DySe3)2_gen_987_relaxed__1_relaxed.cif,-2.016223,LaSm3(DySe3)2_gen_987_relaxed__1,4.75,1.0897247358851685
CrystalLLM-no-sg,formula_Li2CdAg_gen_9834_relaxed__1_relaxed.cif,-0.003054604,-1.5187166372096966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CdAg_gen_9834_relaxed__1_relaxed.cif,-0.23753755,Li2CdAg_gen_9834_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Li2NiGe_gen_10853_relaxed__1_relaxed.cif,-0.0020474754,-4.887552557988344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NiGe_gen_10853_relaxed__1_relaxed.cif,0.2166329,Li2NiGe_gen_10853_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Li2Cd9(Ag2Au)3_gen_1578_relaxed__1_relaxed.cif,-0.0013476089,-0.6320011044546456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cd9(Ag2Au)3_gen_1578_relaxed__1_relaxed.cif,-0.2315423,Li2Cd9(Ag2Au)3_gen_1578_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiGd2Os_gen_5153_relaxed__1_relaxed.cif,0.00014790893,-3.8814713967610266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGd2Os_gen_5153_relaxed__1_relaxed.cif,-0.11151156,LiGd2Os_gen_5153_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Li2Ta3Cu(HO5)2_gen_7827_relaxed__1_relaxed.cif,0.99864984,-0.2444446214428178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Ta3Cu(HO5)2_gen_7827_relaxed__1_relaxed.cif,-2.42237,Li2Ta3Cu(HO5)2_gen_7827_relaxed__1,2.210526315789474,1.0041465278073112
CrystalLLM-no-sg,formula_Li3In5Pd2_gen_2821_relaxed__1_relaxed.cif,-0.0017504245,-1.6974101456926374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3In5Pd2_gen_2821_relaxed__1_relaxed.cif,-0.32022172,Li3In5Pd2_gen_2821_relaxed__1,6.2,2.8213471959331766
CrystalLLM-no-sg,formula_Li6Cd7In_gen_5661_relaxed__1_relaxed.cif,-0.0039518476,-1.725430639454164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6Cd7In_gen_5661_relaxed__1_relaxed.cif,-0.17321996,Li6Cd7In_gen_5661_relaxed__1,5.0,1.8856180831641267
CrystalLLM-no-sg,formula_Li3Tm2GaHg4_gen_9509_relaxed__1_relaxed.cif,-0.0036824532,-1.1898205107912392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Tm2GaHg4_gen_9509_relaxed__1_relaxed.cif,-0.26398608,Li3Tm2GaHg4_gen_9509_relaxed__1,5.555555555555555,1.640535895581489
CrystalLLM-no-sg,formula_Li2CaCeI6_gen_11402_relaxed__1_relaxed.cif,0.99820733,-1.366137811440165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaCeI6_gen_11402_relaxed__1_relaxed.cif,-1.4423941,Li2CaCeI6_gen_11402_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_Li2PbBr4_gen_4642_relaxed__1_relaxed.cif,0.9973602,-2.4183885178923905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2PbBr4_gen_4642_relaxed__1_relaxed.cif,-1.3632935,Li2PbBr4_gen_4642_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_Li6IrO7_gen_11204_relaxed__1_relaxed.cif,-0.0047501884,-8.688792547802183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6IrO7_gen_11204_relaxed__1_relaxed.cif,0.011928529,Li6IrO7_gen_11204_relaxed__1,2.3076923076923075,1.0658774200423862
CrystalLLM-no-sg,formula_LaGdO4_gen_1802_relaxed__1_relaxed.cif,0.0023101345,-4.14767155269793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaGdO4_gen_1802_relaxed__1_relaxed.cif,-3.127799,LaGdO4_gen_1802_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_LaNd3Sm4_gen_7464_relaxed__1_relaxed.cif,-2.4933368e-05,-1.4587461173880762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd3Sm4_gen_7464_relaxed__1_relaxed.cif,-0.517396,LaNd3Sm4_gen_7464_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-no-sg,formula_LiLa2CoC_gen_5834_relaxed__1_relaxed.cif,-0.00015028566,-4.816166481944048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2CoC_gen_5834_relaxed__1_relaxed.cif,0.16146955,LiLa2CoC_gen_5834_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_Li(TiRh)2_gen_1135_relaxed__1_relaxed.cif,-0.00021059811,-2.459817186309096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(TiRh)2_gen_1135_relaxed__1_relaxed.cif,-0.5436053,Li(TiRh)2_gen_1135_relaxed__1,5.6,2.244994432064365
CrystalLLM-no-sg,formula_Li3Sb(AsS3)2_gen_11187_relaxed__1_relaxed.cif,-0.0018541627,-2.7260587386166173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Sb(AsS3)2_gen_11187_relaxed__1_relaxed.cif,-0.57833964,Li3Sb(AsS3)2_gen_11187_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-no-sg,formula_LiAg3_gen_2103_relaxed__1_relaxed.cif,-0.0015238449,-8.713522191644818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg3_gen_2103_relaxed__1_relaxed.cif,-0.12133916,LiAg3_gen_2103_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li7La3Er2Cd5Ag3_gen_3407_relaxed__1_relaxed.cif,0.0016817115,-3.821068943523858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li7La3Er2Cd5Ag3_gen_3407_relaxed__1_relaxed.cif,0.11851531,Li7La3Er2Cd5Ag3_gen_3407_relaxed__1,3.6363636363636362,1.7721444263289026
CrystalLLM-no-sg,formula_LaPtPb2_gen_9088_relaxed__1_relaxed.cif,-0.00091809407,-2.610109330767631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPtPb2_gen_9088_relaxed__1_relaxed.cif,-0.46228886,LaPtPb2_gen_9088_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_LaCo(HCl4)2_gen_1595_relaxed__1_relaxed.cif,0.99919474,-2.536526242498404e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCo(HCl4)2_gen_1595_relaxed__1_relaxed.cif,-1.5273861,LaCo(HCl4)2_gen_1595_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-no-sg,formula_Li3GaAg_gen_408_relaxed__1_relaxed.cif,-0.0007871613,-3.5943872736931985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3GaAg_gen_408_relaxed__1_relaxed.cif,-0.20564549,Li3GaAg_gen_408_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_Li2MnSnTe4_gen_1612_relaxed__1_relaxed.cif,0.94560504,-1.0383640276357655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2MnSnTe4_gen_1612_relaxed__1_relaxed.cif,-0.66164887,Li2MnSnTe4_gen_1612_relaxed__1,3.75,2.0463381929681126
CrystalLLM-no-sg,formula_LaTbMg_gen_4559_relaxed__1_relaxed.cif,-0.0006159581,-2.716750981760641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbMg_gen_4559_relaxed__1_relaxed.cif,0.39575174,LaTbMg_gen_4559_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Li2Cd5Au3_gen_3045_relaxed__1_relaxed.cif,-0.002623573,-0.8866338317704091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cd5Au3_gen_3045_relaxed__1_relaxed.cif,-0.34129718,Li2Cd5Au3_gen_3045_relaxed__1,5.5,2.4186773244895647
CrystalLLM-no-sg,formula_LiCd4(In2Hg)2_gen_7565_relaxed__1_relaxed.cif,-0.0022149086,-0.4486385882991091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCd4(In2Hg)2_gen_7565_relaxed__1_relaxed.cif,-0.13317609,LiCd4(In2Hg)2_gen_7565_relaxed__1,7.777777777777778,1.547598697464902
CrystalLLM-no-sg,formula_LaDy2ScAs4_gen_3282_relaxed__1_relaxed.cif,-0.0024848655,-1.7806047881652098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDy2ScAs4_gen_3282_relaxed__1_relaxed.cif,-1.3641877,LaDy2ScAs4_gen_3282_relaxed__1,3.0,2.5
CrystalLLM-no-sg,formula_Li2AgSn_gen_9140_relaxed__1_relaxed.cif,0.0015779659,6.978189532070696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AgSn_gen_9140_relaxed__1_relaxed.cif,-0.36306843,Li2AgSn_gen_9140_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiGa2Hg5Au_gen_3770_relaxed__1_relaxed.cif,-0.00053871423,-0.535533947032223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGa2Hg5Au_gen_3770_relaxed__1_relaxed.cif,-0.17353725,LiGa2Hg5Au_gen_3770_relaxed__1,4.777777777777778,1.617802197617893
CrystalLLM-no-sg,formula_LiAlZn_gen_10969_relaxed__1_relaxed.cif,-0.0029271021,-2.955291966777972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAlZn_gen_10969_relaxed__1_relaxed.cif,-0.21519002,LiAlZn_gen_10969_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LaTbDyY3_gen_3273_relaxed__1_relaxed.cif,-0.00032422692,-0.5529853945636402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbDyY3_gen_3273_relaxed__1_relaxed.cif,0.024434686,LaTbDyY3_gen_3273_relaxed__1,8.0,4.33589667773576
CrystalLLM-no-sg,formula_LaNdSn2_gen_9515_relaxed__1_relaxed.cif,0.0012037084,-1.4983979190599104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdSn2_gen_9515_relaxed__1_relaxed.cif,-0.5843899,LaNdSn2_gen_9515_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Li2Mg4Tl2Cd_gen_732_relaxed__1_relaxed.cif,-0.0015186444,-2.3827727734517232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg4Tl2Cd_gen_732_relaxed__1_relaxed.cif,-0.103236385,Li2Mg4Tl2Cd_gen_732_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_La8GePt3I4_gen_1227_relaxed__1_relaxed.cif,9.654835e-05,-0.6236798196355674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8GePt3I4_gen_1227_relaxed__1_relaxed.cif,-1.3003432,La8GePt3I4_gen_1227_relaxed__1,3.111111111111111,1.4487116456005884
CrystalLLM-no-sg,formula_LaTm5Cd4_gen_4837_relaxed__1_relaxed.cif,-0.00016207993,-1.5595808270771645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTm5Cd4_gen_4837_relaxed__1_relaxed.cif,-0.047967806,LaTm5Cd4_gen_4837_relaxed__1,6.25,3.031088913245535
CrystalLLM-no-sg,formula_Li2MgCdHg4_gen_1525_relaxed__1_relaxed.cif,-0.00026470423,-4.151776458453615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2MgCdHg4_gen_1525_relaxed__1_relaxed.cif,-0.08179752,Li2MgCdHg4_gen_1525_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LaHC_gen_3768_relaxed__1_relaxed.cif,0.00025832653,-30.18443353914444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHC_gen_3768_relaxed__1_relaxed.cif,-0.0002898723,LaHC_gen_3768_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_LaCuPdAu_gen_7263_relaxed__1_relaxed.cif,0.00080695376,-8.781445901237064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCuPdAu_gen_7263_relaxed__1_relaxed.cif,-1.5459373,LaCuPdAu_gen_7263_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Li3V2Cr(NiO4)2_gen_5892_relaxed__1_relaxed.cif,0.006373912,-2.729145877507953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3V2Cr(NiO4)2_gen_5892_relaxed__1_relaxed.cif,-1.9187346,Li3V2Cr(NiO4)2_gen_5892_relaxed__1,4.666666666666667,1.5347819244295118
CrystalLLM-no-sg,formula_LaYHoMg_gen_4235_relaxed__1_relaxed.cif,-0.00032733008,-1.7944728238573044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaYHoMg_gen_4235_relaxed__1_relaxed.cif,-0.036729038,LaYHoMg_gen_4235_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Li2Mg(AlCd)2_gen_8448_relaxed__1_relaxed.cif,-0.001545608,-2.484261571182031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg(AlCd)2_gen_8448_relaxed__1_relaxed.cif,-0.16204272,Li2Mg(AlCd)2_gen_8448_relaxed__1,5.142857142857143,2.294625486315573
CrystalLLM-no-sg,formula_Li5(LaGa4)3_gen_258_relaxed__1_relaxed.cif,-0.0025092885,-2.226731772636215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5(LaGa4)3_gen_258_relaxed__1_relaxed.cif,-0.41402373,Li5(LaGa4)3_gen_258_relaxed__1,5.545454545454546,2.5356955783602455
CrystalLLM-no-sg,formula_Li2P2Pd3_gen_11530_relaxed__1_relaxed.cif,0.0010798909,-1.6963850087226715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2P2Pd3_gen_11530_relaxed__1_relaxed.cif,-0.5948005,Li2P2Pd3_gen_11530_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-no-sg,formula_LiAg2Pt3F12_gen_2449_relaxed__1_relaxed.cif,1.0004281,-2.564843099879648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg2Pt3F12_gen_2449_relaxed__1_relaxed.cif,-1.8030097,LiAg2Pt3F12_gen_2449_relaxed__1,2.7058823529411766,1.6720788710061052
CrystalLLM-no-sg,formula_La8IrRu2_gen_1315_relaxed__1_relaxed.cif,0.0010094941,-0.724991895521015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8IrRu2_gen_1315_relaxed__1_relaxed.cif,-0.28948092,La8IrRu2_gen_1315_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_LiHCN2_gen_325_relaxed__1_relaxed.cif,0.0050608665,-7.143352625111395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHCN2_gen_325_relaxed__1_relaxed.cif,-0.21099702,LiHCN2_gen_325_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_LaEr2Rh_gen_665_relaxed__1_relaxed.cif,-0.00075778365,-2.5009540052360206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaEr2Rh_gen_665_relaxed__1_relaxed.cif,-0.2509344,LaEr2Rh_gen_665_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_LaTbMgZn_gen_3622_relaxed__1_relaxed.cif,-0.00055674464,-2.8525321498786185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbMgZn_gen_3622_relaxed__1_relaxed.cif,-0.022194773,LaTbMgZn_gen_3622_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li3Ni5_gen_3232_relaxed__1_relaxed.cif,-0.00079998374,-1.5248976341467146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ni5_gen_3232_relaxed__1_relaxed.cif,-0.0049925297,Li3Ni5_gen_3232_relaxed__1,7.125,2.1469455046647083
CrystalLLM-no-sg,formula_La_gen_6986_relaxed__1_relaxed.cif,-0.0009977296,-0.1390308762688443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La_gen_6986_relaxed__1_relaxed.cif,0.08414914,La_gen_6986_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_LaInIr_gen_6938_relaxed__1_relaxed.cif,-9.36836e-05,4.9885823234863225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaInIr_gen_6938_relaxed__1_relaxed.cif,-0.69529116,LaInIr_gen_6938_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_LiInCuPd_gen_4925_relaxed__1_relaxed.cif,-0.0010616668,-3.9063160981697647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiInCuPd_gen_4925_relaxed__1_relaxed.cif,0.103759736,LiInCuPd_gen_4925_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li2AlZn_gen_943_relaxed__1_relaxed.cif,-0.002472002,-1.3575367325499277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AlZn_gen_943_relaxed__1_relaxed.cif,-0.21805389,Li2AlZn_gen_943_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_LiAgCl3_gen_3366_relaxed__1_relaxed.cif,1.0001256,-1.506531517580648e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAgCl3_gen_3366_relaxed__1_relaxed.cif,-1.2470449,LiAgCl3_gen_3366_relaxed__1,3.6,0.8
CrystalLLM-no-sg,formula_LaPrNd3Mg_gen_6319_relaxed__1_relaxed.cif,-2.8036535e-05,-2.7372263713450984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrNd3Mg_gen_6319_relaxed__1_relaxed.cif,0.18667352,LaPrNd3Mg_gen_6319_relaxed__1,2.8,0.9797958971132713
CrystalLLM-no-sg,formula_Li2Ga7Pd3_gen_1367_relaxed__1_relaxed.cif,-0.0007552989,-2.0369750551008723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Ga7Pd3_gen_1367_relaxed__1_relaxed.cif,-0.5498724,Li2Ga7Pd3_gen_1367_relaxed__1,6.545454545454546,1.7248787237282068
CrystalLLM-no-sg,formula_LiGaPb2_gen_7133_relaxed__1_relaxed.cif,-0.00015954673,-0.0129114097139106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGaPb2_gen_7133_relaxed__1_relaxed.cif,-0.07139933,LiGaPb2_gen_7133_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_LiH2RuAu_gen_10734_relaxed__1_relaxed.cif,-0.00051025674,-4.593047835759524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiH2RuAu_gen_10734_relaxed__1_relaxed.cif,-0.1923414,LiH2RuAu_gen_10734_relaxed__1,3.4,1.624807680927192
CrystalLLM-no-sg,formula_Li5Al3_gen_1911_relaxed__1_relaxed.cif,-0.001113534,-1.7826166441718243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Al3_gen_1911_relaxed__1_relaxed.cif,-0.096324466,Li5Al3_gen_1911_relaxed__1,8.0,2.598076211353316
CrystalLLM-no-sg,formula_LaZnS2_gen_7776_relaxed__1_relaxed.cif,0.99912906,-4.233447832771207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaZnS2_gen_7776_relaxed__1_relaxed.cif,-1.8362443,LaZnS2_gen_7776_relaxed__1,2.75,2.0463381929681126
CrystalLLM-no-sg,formula_Li2Ta5N9_gen_11189_relaxed__1_relaxed.cif,-0.00059485435,-11.259534846588426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Ta5N9_gen_11189_relaxed__1_relaxed.cif,-0.82560766,Li2Ta5N9_gen_11189_relaxed__1,3.0,2.5495097567963922
CrystalLLM-no-sg,formula_Li2CaZn_gen_12_relaxed__1_relaxed.cif,-0.0024099387,-2.0864121816170496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaZn_gen_12_relaxed__1_relaxed.cif,-0.13351946,Li2CaZn_gen_12_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_LaDy2C_gen_4964_relaxed__1_relaxed.cif,-0.0009049289,-3.5225412756319185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDy2C_gen_4964_relaxed__1_relaxed.cif,-0.03581728,LaDy2C_gen_4964_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_LiInSb2_gen_10723_relaxed__1_relaxed.cif,-0.0017172284,-1.8124316505262383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiInSb2_gen_10723_relaxed__1_relaxed.cif,-0.24615781,LiInSb2_gen_10723_relaxed__1,4.0,2.345207879911715
CrystalLLM-no-sg,formula_Li4Ca3Pd2_gen_3692_relaxed__1_relaxed.cif,-0.0038086586,-7.814254871634786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Ca3Pd2_gen_3692_relaxed__1_relaxed.cif,-0.27700624,Li4Ca3Pd2_gen_3692_relaxed__1,6.75,1.299038105676658
CrystalLLM-no-sg,formula_Li3La2Mg_gen_5080_relaxed__1_relaxed.cif,-0.000527069,-0.2160483735265364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3La2Mg_gen_5080_relaxed__1_relaxed.cif,0.014220625,Li3La2Mg_gen_5080_relaxed__1,3.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_Li2Mg2Zn2Ga_gen_663_relaxed__1_relaxed.cif,-0.0027774312,-1.5461749922987371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg2Zn2Ga_gen_663_relaxed__1_relaxed.cif,-0.14402764,Li2Mg2Zn2Ga_gen_663_relaxed__1,9.285714285714286,3.238795442501324
CrystalLLM-no-sg,formula_LaSCl_gen_4804_relaxed__1_relaxed.cif,0.9972271,-0.0878324586007692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSCl_gen_4804_relaxed__1_relaxed.cif,-2.6589139,LaSCl_gen_4804_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_LaSn2Au9_gen_8135_relaxed__1_relaxed.cif,0.0014330111,-1.4404806404051351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSn2Au9_gen_8135_relaxed__1_relaxed.cif,-0.0129098445,LaSn2Au9_gen_8135_relaxed__1,5.0,3.696845502136472
CrystalLLM-no-sg,formula_LaCe2Cd3_gen_5074_relaxed__1_relaxed.cif,-0.00095148385,-0.5754968543908056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCe2Cd3_gen_5074_relaxed__1_relaxed.cif,-0.22634201,LaCe2Cd3_gen_5074_relaxed__1,8.0,2.0
CrystalLLM-no-sg,formula_Li2SmPdO4_gen_8975_relaxed__1_relaxed.cif,-0.0024676993,-9.208091371542098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2SmPdO4_gen_8975_relaxed__1_relaxed.cif,-2.1256022,Li2SmPdO4_gen_8975_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Li2ZnRu_gen_2673_relaxed__1_relaxed.cif,-0.0026375875,-1.7580012084352077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2ZnRu_gen_2673_relaxed__1_relaxed.cif,-0.027123526,Li2ZnRu_gen_2673_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Li4Sn5Pt_gen_2950_relaxed__1_relaxed.cif,-0.00047648326,-1.1600972493976085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Sn5Pt_gen_2950_relaxed__1_relaxed.cif,-0.42123085,Li4Sn5Pt_gen_2950_relaxed__1,8.2,0.4
CrystalLLM-no-sg,formula_Li2Pr3Cd_gen_9548_relaxed__1_relaxed.cif,-0.0024690218,-2.1451539747067185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Pr3Cd_gen_9548_relaxed__1_relaxed.cif,0.24912205,Li2Pr3Cd_gen_9548_relaxed__1,3.0,1.5275252316519468
CrystalLLM-no-sg,formula_LiHfAlIr_gen_5946_relaxed__1_relaxed.cif,-0.0015196577,-6.747287381365048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHfAlIr_gen_5946_relaxed__1_relaxed.cif,-0.44391093,LiHfAlIr_gen_5946_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_LiInPb_gen_4639_relaxed__1_relaxed.cif,-0.00050243735,-4.825775212951817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiInPb_gen_4639_relaxed__1_relaxed.cif,-0.22478662,LiInPb_gen_4639_relaxed__1,5.75,4.763139720814412
CrystalLLM-no-sg,formula_Li2CaErAg4_gen_8268_relaxed__1_relaxed.cif,-0.00075256824,-1.2290518747538544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaErAg4_gen_8268_relaxed__1_relaxed.cif,-0.25142598,Li2CaErAg4_gen_8268_relaxed__1,6.0,2.1447610589527217
CrystalLLM-no-sg,formula_LaCdGe_gen_9121_relaxed__1_relaxed.cif,-0.00026680157,-0.0517289441947552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCdGe_gen_9121_relaxed__1_relaxed.cif,-0.6254918,LaCdGe_gen_9121_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiCu2F4_gen_1785_relaxed__1_relaxed.cif,0.99975693,-1.4266276356156409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCu2F4_gen_1785_relaxed__1_relaxed.cif,-2.0905988,LiCu2F4_gen_1785_relaxed__1,2.857142857142857,0.8329931278350429
CrystalLLM-no-sg,formula_LiAg(BiS2)2_gen_9461_relaxed__1_relaxed.cif,1.0066031,-10.017646717831523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg(BiS2)2_gen_9461_relaxed__1_relaxed.cif,-0.68979394,LiAg(BiS2)2_gen_9461_relaxed__1,3.4444444444444446,1.0657403385139377
CrystalLLM-no-sg,formula_Li3Tl_gen_7096_relaxed__1_relaxed.cif,-0.0023155324,-2.739215102045821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Tl_gen_7096_relaxed__1_relaxed.cif,-0.22994259,Li3Tl_gen_7096_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li3Al(AsO3)2_gen_1801_relaxed__1_relaxed.cif,0.9988973,-1.768472162604754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Al(AsO3)2_gen_1801_relaxed__1_relaxed.cif,-1.8451004,Li3Al(AsO3)2_gen_1801_relaxed__1,2.142857142857143,1.124858267715973
CrystalLLM-no-sg,formula_Li3Mg4Cd3Sn_gen_9607_relaxed__1_relaxed.cif,1.2416393e-05,-1.348152327630425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Mg4Cd3Sn_gen_9607_relaxed__1_relaxed.cif,-0.16608576,Li3Mg4Cd3Sn_gen_9607_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li2BeRh_gen_9353_relaxed__1_relaxed.cif,-0.0019891262,-3.5227074308596027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2BeRh_gen_9353_relaxed__1_relaxed.cif,-0.15879366,Li2BeRh_gen_9353_relaxed__1,6.0,4.0
CrystalLLM-no-sg,formula_Li2NiP_gen_11447_relaxed__1_relaxed.cif,0.0030633248,-1.3507187039689117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NiP_gen_11447_relaxed__1_relaxed.cif,-0.6140466,Li2NiP_gen_11447_relaxed__1,5.5,3.5
CrystalLLM-no-sg,formula_Li2NdGa4_gen_4530_relaxed__1_relaxed.cif,-0.0016462319,-3.247073101912053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NdGa4_gen_4530_relaxed__1_relaxed.cif,-0.4278213,Li2NdGa4_gen_4530_relaxed__1,4.0,0.9258200997725514
CrystalLLM-no-sg,formula_LiErTl2_gen_3576_relaxed__1_relaxed.cif,-0.00048913807,-7.436000044686017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiErTl2_gen_3576_relaxed__1_relaxed.cif,-0.30464223,LiErTl2_gen_3576_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Li3SbS_gen_9110_relaxed__1_relaxed.cif,0.53275,-1.6284956328249822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3SbS_gen_9110_relaxed__1_relaxed.cif,-0.9314604,Li3SbS_gen_9110_relaxed__1,2.8,1.4696938456699067
CrystalLLM-no-sg,formula_LaHgS3_gen_5519_relaxed__1_relaxed.cif,1.0146525,-3.808098030320932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHgS3_gen_5519_relaxed__1_relaxed.cif,-1.2993865,LaHgS3_gen_5519_relaxed__1,4.2,1.469693845669907
CrystalLLM-no-sg,formula_LiAg2PtI8_gen_7796_relaxed__1_relaxed.cif,0.9981921,-0.0941892149455066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg2PtI8_gen_7796_relaxed__1_relaxed.cif,-0.60499525,LiAg2PtI8_gen_7796_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_LiLa2Nd_gen_7168_relaxed__1_relaxed.cif,-0.0006260276,-8.084238679757616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2Nd_gen_7168_relaxed__1_relaxed.cif,0.11120987,LiLa2Nd_gen_7168_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2LaMoCl8_gen_426_relaxed__1_relaxed.cif,1.0012171,-0.3935748934504863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2LaMoCl8_gen_426_relaxed__1_relaxed.cif,-2.0265014,Li2LaMoCl8_gen_426_relaxed__1,3.1666666666666665,1.7716909687891083
CrystalLLM-no-sg,formula_LaY2N2_gen_3911_relaxed__1_relaxed.cif,0.0005153939,-4.807764011135995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaY2N2_gen_3911_relaxed__1_relaxed.cif,-1.6226108,LaY2N2_gen_3911_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiH4Pd_gen_9420_relaxed__1_relaxed.cif,-0.0029833317,-3.828815002132069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiH4Pd_gen_9420_relaxed__1_relaxed.cif,-0.021055475,LiH4Pd_gen_9420_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiHoSi_gen_7869_relaxed__1_relaxed.cif,-0.00043435022,-1.7805572491770407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHoSi_gen_7869_relaxed__1_relaxed.cif,-0.15873994,LiHoSi_gen_7869_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Li2NiPdN_gen_8793_relaxed__1_relaxed.cif,-0.0007541552,-0.272249947193026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NiPdN_gen_8793_relaxed__1_relaxed.cif,-0.4503869,Li2NiPdN_gen_8793_relaxed__1,6.8,4.261455150532504
CrystalLLM-no-sg,formula_Li3LaHg_gen_2220_relaxed__1_relaxed.cif,-0.0028939284,-2.7180747431837693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3LaHg_gen_2220_relaxed__1_relaxed.cif,-0.21304557,Li3LaHg_gen_2220_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_Li3Nd3Al2Zn_gen_7929_relaxed__1_relaxed.cif,-0.0024694726,-1.301034967300855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Nd3Al2Zn_gen_7929_relaxed__1_relaxed.cif,-0.232209,Li3Nd3Al2Zn_gen_7929_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_LiCaInHg_gen_8749_relaxed__1_relaxed.cif,-0.0022677258,-3.36208537176153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaInHg_gen_8749_relaxed__1_relaxed.cif,-0.015343547,LiCaInHg_gen_8749_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Li7GaCu4_gen_7953_relaxed__1_relaxed.cif,-0.001154162,-0.9580255440517232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li7GaCu4_gen_7953_relaxed__1_relaxed.cif,-0.10213413,Li7GaCu4_gen_7953_relaxed__1,5.888888888888889,1.0999438818457405
CrystalLLM-no-sg,formula_LaCoN3_gen_10074_relaxed__1_relaxed.cif,-0.0002616048,-20.42450541627252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCoN3_gen_10074_relaxed__1_relaxed.cif,-0.2204909,LaCoN3_gen_10074_relaxed__1,3.2,1.7204650534085253
CrystalLLM-no-sg,formula_LiDyNi2_gen_9342_relaxed__1_relaxed.cif,-0.00047767162,-1.536341527904785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDyNi2_gen_9342_relaxed__1_relaxed.cif,-0.30075368,LiDyNi2_gen_9342_relaxed__1,5.75,1.479019945774904
CrystalLLM-no-sg,formula_LaTbErTe3_gen_4577_relaxed__1_relaxed.cif,0.0020827092,-7.976013915301488e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbErTe3_gen_4577_relaxed__1_relaxed.cif,-1.7219802,LaTbErTe3_gen_4577_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_LiCd2Ag_gen_4376_relaxed__1_relaxed.cif,-0.0021509044,-7.456366368618054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCd2Ag_gen_4376_relaxed__1_relaxed.cif,-0.18221112,LiCd2Ag_gen_4376_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Li4Mn3O7_gen_8051_relaxed__1_relaxed.cif,0.9959426,-1.0462596948693603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Mn3O7_gen_8051_relaxed__1_relaxed.cif,-1.8666538,Li4Mn3O7_gen_8051_relaxed__1,3.6,1.254325848148452
CrystalLLM-no-sg,formula_Li2NiSb3_gen_9627_relaxed__1_relaxed.cif,0.9938363,-2.388404503424108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NiSb3_gen_9627_relaxed__1_relaxed.cif,-0.40795398,Li2NiSb3_gen_9627_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_LiHgPdPb_gen_334_relaxed__1_relaxed.cif,-0.0011625476,-0.6926891857005493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHgPdPb_gen_334_relaxed__1_relaxed.cif,-0.35806596,LiHgPdPb_gen_334_relaxed__1,5.0,1.224744871391589
CrystalLLM-no-sg,formula_Li2SbS3_gen_2380_relaxed__1_relaxed.cif,0.9969171,-2.259601783501909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2SbS3_gen_2380_relaxed__1_relaxed.cif,-1.0150496,Li2SbS3_gen_2380_relaxed__1,3.6666666666666665,0.7453559924999298
CrystalLLM-no-sg,formula_LaAs2Pd_gen_6637_relaxed__1_relaxed.cif,-0.00056922063,-2.7706032196285086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAs2Pd_gen_6637_relaxed__1_relaxed.cif,-1.014938,LaAs2Pd_gen_6637_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Li2CaDyGe2_gen_1843_relaxed__1_relaxed.cif,-0.0014393479,-0.4721039072552423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaDyGe2_gen_1843_relaxed__1_relaxed.cif,-0.5630088,Li2CaDyGe2_gen_1843_relaxed__1,5.2,1.16619037896906
CrystalLLM-no-sg,formula_LiAs2_gen_9997_relaxed__1_relaxed.cif,0.0013584122,-0.7716159605537648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAs2_gen_9997_relaxed__1_relaxed.cif,-0.32320392,LiAs2_gen_9997_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_LaEr2Cd_gen_7551_relaxed__1_relaxed.cif,-0.0007132739,-2.5688260050829843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaEr2Cd_gen_7551_relaxed__1_relaxed.cif,0.99993646,LaEr2Cd_gen_7551_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_LaNd3(ErSb3)2_gen_1754_relaxed__1_relaxed.cif,-0.0008742511,-8.631993095227019e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd3(ErSb3)2_gen_1754_relaxed__1_relaxed.cif,-1.0156313,LaNd3(ErSb3)2_gen_1754_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li4Zn2Ag_gen_9871_relaxed__1_relaxed.cif,-0.0013016164,-3.941506960143849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Zn2Ag_gen_9871_relaxed__1_relaxed.cif,-0.106380805,Li4Zn2Ag_gen_9871_relaxed__1,5.714285714285714,3.5340905362437094
CrystalLLM-no-sg,formula_LaAl2Au3_gen_3813_relaxed__1_relaxed.cif,0.0009667352,-1.3330947210362278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAl2Au3_gen_3813_relaxed__1_relaxed.cif,-0.7012863,LaAl2Au3_gen_3813_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_LaPr6Y2Er3_gen_8463_relaxed__1_relaxed.cif,-0.00073013455,-2.786014045060479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr6Y2Er3_gen_8463_relaxed__1_relaxed.cif,0.12308964,LaPr6Y2Er3_gen_8463_relaxed__1,4.222222222222222,2.4845199749997664
CrystalLLM-no-sg,formula_Li2La(PrSn)2_gen_1724_relaxed__1_relaxed.cif,0.0016557984,-0.8498539947520113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2La(PrSn)2_gen_1724_relaxed__1_relaxed.cif,-0.33953273,Li2La(PrSn)2_gen_1724_relaxed__1,8.0,4.0708019567928595
CrystalLLM-no-sg,formula_Li2YLu_gen_4272_relaxed__1_relaxed.cif,-0.0023441538,-8.48236498940198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2YLu_gen_4272_relaxed__1_relaxed.cif,0.27437335,Li2YLu_gen_4272_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiDyTmIn3_gen_5858_relaxed__1_relaxed.cif,-0.0013195574,-1.172914660827335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDyTmIn3_gen_5858_relaxed__1_relaxed.cif,-0.35979742,LiDyTmIn3_gen_5858_relaxed__1,5.142857142857143,2.231499907401901
CrystalLLM-no-sg,formula_Li(Ga4Ag)2_gen_11249_relaxed__1_relaxed.cif,-0.0013087615,-1.5652753247958158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Ga4Ag)2_gen_11249_relaxed__1_relaxed.cif,-0.05569607,Li(Ga4Ag)2_gen_11249_relaxed__1,5.538461538461538,4.651143525486455
CrystalLLM-no-sg,formula_Li2ZnGe_gen_9149_relaxed__1_relaxed.cif,-0.001866579,-1.711798472157073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2ZnGe_gen_9149_relaxed__1_relaxed.cif,-0.3244279,Li2ZnGe_gen_9149_relaxed__1,4.5,3.5
CrystalLLM-no-sg,formula_Li(CaS)5_gen_4255_relaxed__1_relaxed.cif,0.99830353,-2.1453537426673672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(CaS)5_gen_4255_relaxed__1_relaxed.cif,-1.719632,Li(CaS)5_gen_4255_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_LaTbNd_gen_6485_relaxed__1_relaxed.cif,-0.00034669042,-5.840896105597277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbNd_gen_6485_relaxed__1_relaxed.cif,0.016285613,LaTbNd_gen_6485_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiHfScPt_gen_6842_relaxed__1_relaxed.cif,-0.001819022,-7.066461521180971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHfScPt_gen_6842_relaxed__1_relaxed.cif,0.018016577,LiHfScPt_gen_6842_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Li2ScSbO_gen_7996_relaxed__1_relaxed.cif,-0.00328473,-1.9926394408279609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2ScSbO_gen_7996_relaxed__1_relaxed.cif,-1.5224923,Li2ScSbO_gen_7996_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_LiDy9Y2_gen_2674_relaxed__1_relaxed.cif,-0.0013709478,-1.8116148105994136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDy9Y2_gen_2674_relaxed__1_relaxed.cif,0.3576869,LiDy9Y2_gen_2674_relaxed__1,6.333333333333333,1.4337208778404378
CrystalLLM-no-sg,formula_Li3AlZn5Pd_gen_10838_relaxed__1_relaxed.cif,-0.0014833771,-1.680352584107664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3AlZn5Pd_gen_10838_relaxed__1_relaxed.cif,-0.32073262,Li3AlZn5Pd_gen_10838_relaxed__1,9.6,1.4966629547095767
CrystalLLM-no-sg,formula_Li2Zn2Ag3_gen_4137_relaxed__1_relaxed.cif,-0.002151247,-3.0876751951744765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Zn2Ag3_gen_4137_relaxed__1_relaxed.cif,-0.12887475,Li2Zn2Ag3_gen_4137_relaxed__1,5.428571428571429,2.8713930346059686
CrystalLLM-no-sg,formula_LiLa3(AlSi)3_gen_6103_relaxed__1_relaxed.cif,0.00055360794,-0.9535532834866348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa3(AlSi)3_gen_6103_relaxed__1_relaxed.cif,-0.4411145,LiLa3(AlSi)3_gen_6103_relaxed__1,3.6,1.2000000000000002
CrystalLLM-no-sg,formula_LaSm(PPd)2_gen_8334_relaxed__1_relaxed.cif,-0.000853844,-2.3833534419399824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm(PPd)2_gen_8334_relaxed__1_relaxed.cif,-0.78534687,LaSm(PPd)2_gen_8334_relaxed__1,4.0,4.242640687119285
CrystalLLM-no-sg,formula_LiHfCd2_gen_10814_relaxed__1_relaxed.cif,-0.0036362447,-8.85686647799727e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHfCd2_gen_10814_relaxed__1_relaxed.cif,-0.12075895,LiHfCd2_gen_10814_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_LiAsS2_gen_1280_relaxed__1_relaxed.cif,0.9990747,-2.2503928595999825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAsS2_gen_1280_relaxed__1_relaxed.cif,-0.8541291,LiAsS2_gen_1280_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_Li2MgTl_gen_8398_relaxed__1_relaxed.cif,-0.000103101134,-0.4695479175555915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2MgTl_gen_8398_relaxed__1_relaxed.cif,-0.16088948,Li2MgTl_gen_8398_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2FeCoF6_gen_1934_relaxed__1_relaxed.cif,1.0011061,-0.4016951339156987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2FeCoF6_gen_1934_relaxed__1_relaxed.cif,-2.704577,Li2FeCoF6_gen_1934_relaxed__1,3.4210526315789473,0.9355994123490093
CrystalLLM-no-sg,formula_LiDyF6_gen_8982_relaxed__1_relaxed.cif,0.99979746,-1.8631636633868165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDyF6_gen_8982_relaxed__1_relaxed.cif,-2.995696,LiDyF6_gen_8982_relaxed__1,2.5,2.29128784747792
CrystalLLM-no-sg,formula_LiDyTl2_gen_305_relaxed__1_relaxed.cif,-0.00068569183,-1.1565990441168212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDyTl2_gen_305_relaxed__1_relaxed.cif,-0.24702428,LiDyTl2_gen_305_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_La8Os3Cl4F_gen_246_relaxed__1_relaxed.cif,0.0022760257,-6.547808649409298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8Os3Cl4F_gen_246_relaxed__1_relaxed.cif,-2.694931,La8Os3Cl4F_gen_246_relaxed__1,2.25,1.5877132402714709
CrystalLLM-no-sg,formula_Li2CaTb2Tl3_gen_9077_relaxed__1_relaxed.cif,-0.0011892542,-0.7599482217582254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaTb2Tl3_gen_9077_relaxed__1_relaxed.cif,-0.29020962,Li2CaTb2Tl3_gen_9077_relaxed__1,5.625,4.240798863421843
CrystalLLM-no-sg,formula_Li(LuTe3)2_gen_3090_relaxed__1_relaxed.cif,0.14852744,-1.3924630707698545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(LuTe3)2_gen_3090_relaxed__1_relaxed.cif,-1.1943195,Li(LuTe3)2_gen_3090_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Li4Mg4Al_gen_2291_relaxed__1_relaxed.cif,-0.00062770024,-4.504833346572991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Mg4Al_gen_2291_relaxed__1_relaxed.cif,0.13544777,Li4Mg4Al_gen_2291_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaBeAlPt_gen_5459_relaxed__1_relaxed.cif,-0.0010857731,-4.25467814470175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaBeAlPt_gen_5459_relaxed__1_relaxed.cif,-0.66514504,LaBeAlPt_gen_5459_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Li6Pb_gen_1146_relaxed__1_relaxed.cif,-0.0019795,-1.1384740692132438e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6Pb_gen_1146_relaxed__1_relaxed.cif,-0.06944038,Li6Pb_gen_1146_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaAgGe2Au_gen_2842_relaxed__1_relaxed.cif,-2.4363399e-06,-2.293031715385079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAgGe2Au_gen_2842_relaxed__1_relaxed.cif,-0.1373111,LaAgGe2Au_gen_2842_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_LaTlSiO4_gen_9076_relaxed__1_relaxed.cif,0.99995553,-0.6063537003847836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTlSiO4_gen_9076_relaxed__1_relaxed.cif,-2.8896759,LaTlSiO4_gen_9076_relaxed__1,3.142857142857143,2.2946254863155726
CrystalLLM-no-sg,formula_LaTb2TlCu8_gen_1860_relaxed__1_relaxed.cif,-0.0010795407,-1.6065781854170675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb2TlCu8_gen_1860_relaxed__1_relaxed.cif,-0.21943521,LaTb2TlCu8_gen_1860_relaxed__1,3.5,1.5811388300841898
CrystalLLM-no-sg,formula_LaPr2Sm3Y2_gen_7137_relaxed__1_relaxed.cif,-0.00086042285,-2.426809445200064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr2Sm3Y2_gen_7137_relaxed__1_relaxed.cif,0.76393497,LaPr2Sm3Y2_gen_7137_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_LaSiPd2Pt_gen_3712_relaxed__1_relaxed.cif,-0.00016593188,2.25307836444442e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSiPd2Pt_gen_3712_relaxed__1_relaxed.cif,-1.0138397,LaSiPd2Pt_gen_3712_relaxed__1,4.4,4.029888335921977
CrystalLLM-no-sg,formula_Li2NdSbO_gen_10870_relaxed__1_relaxed.cif,-0.002860304,-6.217202440764423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NdSbO_gen_10870_relaxed__1_relaxed.cif,-0.9390235,Li2NdSbO_gen_10870_relaxed__1,4.0,4.147288270665544
CrystalLLM-no-sg,formula_Li2CrInO4_gen_7024_relaxed__1_relaxed.cif,0.9979596,-1.531784369063515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CrInO4_gen_7024_relaxed__1_relaxed.cif,-2.2093492,Li2CrInO4_gen_7024_relaxed__1,5.75,0.4330127018922193
CrystalLLM-no-sg,formula_Li3Ca4Ag9_gen_8652_relaxed__1_relaxed.cif,-0.0019191206,-3.4289158945073703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ca4Ag9_gen_8652_relaxed__1_relaxed.cif,-0.21172538,Li3Ca4Ag9_gen_8652_relaxed__1,5.0,1.8257418583505538
CrystalLLM-no-sg,formula_Li3Sb2(PbO4)3_gen_1477_relaxed__1_relaxed.cif,0.9993515,-0.1745016432342264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Sb2(PbO4)3_gen_1477_relaxed__1_relaxed.cif,-1.5045152,Li3Sb2(PbO4)3_gen_1477_relaxed__1,2.5,1.3228756555322954
CrystalLLM-no-sg,formula_LiAg4Sb2I13_gen_5869_relaxed__1_relaxed.cif,0.99997425,-0.0537369019406851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg4Sb2I13_gen_5869_relaxed__1_relaxed.cif,-0.46723384,LiAg4Sb2I13_gen_5869_relaxed__1,3.0625,0.7473912964438374
CrystalLLM-no-sg,formula_Li8Cd2In9_gen_9173_relaxed__1_relaxed.cif,-0.0034870207,-1.2872110540851385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li8Cd2In9_gen_9173_relaxed__1_relaxed.cif,-0.2216157,Li8Cd2In9_gen_9173_relaxed__1,9.6,1.4282856857085702
CrystalLLM-no-sg,formula_LiCe2NdTe5_gen_9361_relaxed__1_relaxed.cif,1.0009513,-0.5961766557350884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCe2NdTe5_gen_9361_relaxed__1_relaxed.cif,-1.5479404,LiCe2NdTe5_gen_9361_relaxed__1,4.333333333333333,2.3570226039551585
CrystalLLM-no-sg,formula_LiCaPb2_gen_3104_relaxed__1_relaxed.cif,-0.0022721365,-5.383506437565416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaPb2_gen_3104_relaxed__1_relaxed.cif,-0.2922999,LiCaPb2_gen_3104_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Li2Sm3Hg2_gen_10513_relaxed__1_relaxed.cif,-0.00082376227,-2.135885897114362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Sm3Hg2_gen_10513_relaxed__1_relaxed.cif,-0.2085966,Li2Sm3Hg2_gen_10513_relaxed__1,4.285714285714286,1.5779087167410373
CrystalLLM-no-sg,formula_LiHg2Cl_gen_3578_relaxed__1_relaxed.cif,0.4808473,-1.249483358608194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHg2Cl_gen_3578_relaxed__1_relaxed.cif,-0.65681076,LiHg2Cl_gen_3578_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li2Ca2MgIn4Ga_gen_3240_relaxed__1_relaxed.cif,-0.0018780939,-0.9562119145148972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Ca2MgIn4Ga_gen_3240_relaxed__1_relaxed.cif,-0.3676896,Li2Ca2MgIn4Ga_gen_3240_relaxed__1,5.333333333333333,2.5819888974716116
CrystalLLM-no-sg,formula_LiHgHPt2_gen_685_relaxed__1_relaxed.cif,-0.0019208193,-26.743141221482706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHgHPt2_gen_685_relaxed__1_relaxed.cif,0.32158467,LiHgHPt2_gen_685_relaxed__1,4.0,1.2649110640673518
CrystalLLM-no-sg,formula_LiCuSiF6_gen_9280_relaxed__1_relaxed.cif,0.9993124,-0.9861415351779962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCuSiF6_gen_9280_relaxed__1_relaxed.cif,-2.9930449,LiCuSiF6_gen_9280_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_LaPr2Nd7Sm2_gen_6377_relaxed__1_relaxed.cif,-0.0007947795,-1.78149868270616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr2Nd7Sm2_gen_6377_relaxed__1_relaxed.cif,0.64067376,LaPr2Nd7Sm2_gen_6377_relaxed__1,4.222222222222222,2.8588178511708016
CrystalLLM-no-sg,formula_LaCeInSn_gen_688_relaxed__1_relaxed.cif,0.001203239,-2.5601730309426505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCeInSn_gen_688_relaxed__1_relaxed.cif,-0.34305182,LaCeInSn_gen_688_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LiHo2RhSe4_gen_1712_relaxed__1_relaxed.cif,0.0008943528,-8.488221618331174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo2RhSe4_gen_1712_relaxed__1_relaxed.cif,-1.591149,LiHo2RhSe4_gen_1712_relaxed__1,5.142857142857143,1.4568627181693672
CrystalLLM-no-sg,formula_Li4P2H_gen_1779_relaxed__1_relaxed.cif,0.99779916,-48.17962090230901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4P2H_gen_1779_relaxed__1_relaxed.cif,-0.49905974,Li4P2H_gen_1779_relaxed__1,4.428571428571429,3.1558174334820746
CrystalLLM-no-sg,formula_Li2Sn5Hg_gen_50_relaxed__1_relaxed.cif,0.00040947646,-0.8264830975982433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Sn5Hg_gen_50_relaxed__1_relaxed.cif,-0.20343824,Li2Sn5Hg_gen_50_relaxed__1,6.25,1.479019945774904
CrystalLLM-no-sg,formula_LaTb3Sm2Tm3_gen_6721_relaxed__1_relaxed.cif,-0.0001235865,-1.61865747737373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb3Sm2Tm3_gen_6721_relaxed__1_relaxed.cif,0.93946064,LaTb3Sm2Tm3_gen_6721_relaxed__1,2.5714285714285716,0.9035079029052513
CrystalLLM-no-sg,formula_LiHg3(PPt3)2_gen_1251_relaxed__1_relaxed.cif,-0.00038125366,-1.9851733701141727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHg3(PPt3)2_gen_1251_relaxed__1_relaxed.cif,0.3111943,LiHg3(PPt3)2_gen_1251_relaxed__1,4.8,3.6000000000000005
CrystalLLM-no-sg,formula_Li2Mg2Tl5_gen_4131_relaxed__1_relaxed.cif,-0.0007991195,-1.3530676603981164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg2Tl5_gen_4131_relaxed__1_relaxed.cif,-0.11282663,Li2Mg2Tl5_gen_4131_relaxed__1,7.714285714285714,0.9583148474999098
CrystalLLM-no-sg,formula_LaMg(TlH3)2_gen_11869_relaxed__1_relaxed.cif,0.00076601654,-7.804943587325762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaMg(TlH3)2_gen_11869_relaxed__1_relaxed.cif,-0.28801,LaMg(TlH3)2_gen_11869_relaxed__1,1.8461538461538463,1.4595127662315595
CrystalLLM-no-sg,formula_LaTb11(DyY)2_gen_9185_relaxed__1_relaxed.cif,-0.00037653,-1.383089134895752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb11(DyY)2_gen_9185_relaxed__1_relaxed.cif,0.24878165,LaTb11(DyY)2_gen_9185_relaxed__1,5.428571428571429,3.2007652146297256
CrystalLLM-no-sg,formula_Li5Pb2Au_gen_3358_relaxed__1_relaxed.cif,-0.0019752458,-1.943154331958287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Pb2Au_gen_3358_relaxed__1_relaxed.cif,-0.37006566,Li5Pb2Au_gen_3358_relaxed__1,5.25,1.0897247358851685
CrystalLLM-no-sg,formula_LiHfTiOs_gen_2622_relaxed__1_relaxed.cif,-0.0012888759,-4.303956863799561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHfTiOs_gen_2622_relaxed__1_relaxed.cif,1.1876673,LiHfTiOs_gen_2622_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li(Cu2Si)2_gen_8898_relaxed__1_relaxed.cif,6.86869e-05,-2.38941782900588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Cu2Si)2_gen_8898_relaxed__1_relaxed.cif,-0.09821505,Li(Cu2Si)2_gen_8898_relaxed__1,6.571428571428571,1.049781318335648
CrystalLLM-no-sg,formula_LaSmMgIn_gen_11681_relaxed__1_relaxed.cif,0.00021680072,-2.050753684384181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSmMgIn_gen_11681_relaxed__1_relaxed.cif,-0.19678092,LaSmMgIn_gen_11681_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li3VCr(SiO5)2_gen_7207_relaxed__1_relaxed.cif,0.9988253,-0.1689704760757067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3VCr(SiO5)2_gen_7207_relaxed__1_relaxed.cif,-2.4709618,Li3VCr(SiO5)2_gen_7207_relaxed__1,2.0588235294117645,1.4741134218990197
CrystalLLM-no-sg,formula_Li3Fe5O3F8_gen_339_relaxed__1_relaxed.cif,1.0000247,-0.3649649448504682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Fe5O3F8_gen_339_relaxed__1_relaxed.cif,-2.3477132,Li3Fe5O3F8_gen_339_relaxed__1,2.9444444444444446,1.1290223018278651
CrystalLLM-no-sg,formula_Li2AlSb_gen_3332_relaxed__1_relaxed.cif,0.99746203,-2.754494486910311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AlSb_gen_3332_relaxed__1_relaxed.cif,-0.28609776,Li2AlSb_gen_3332_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Li(NdFe)2_gen_7768_relaxed__1_relaxed.cif,-0.00029228628,-2.8921265053427176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(NdFe)2_gen_7768_relaxed__1_relaxed.cif,0.6071545,Li(NdFe)2_gen_7768_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_LaTb9Ce2_gen_328_relaxed__1_relaxed.cif,-0.00012559444,-1.180165811495441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb9Ce2_gen_328_relaxed__1_relaxed.cif,0.11689964,LaTb9Ce2_gen_328_relaxed__1,3.3636363636363638,4.715019083596342
CrystalLLM-no-sg,formula_LiCaSmTl_gen_1147_relaxed__1_relaxed.cif,-0.000507582,-2.200035764201816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaSmTl_gen_1147_relaxed__1_relaxed.cif,-0.13278155,LiCaSmTl_gen_1147_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_LiInHg2_gen_4960_relaxed__1_relaxed.cif,-0.0021338016,-0.982672572818402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiInHg2_gen_4960_relaxed__1_relaxed.cif,-0.18341385,LiInHg2_gen_4960_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_LiHoSnSe4_gen_10634_relaxed__1_relaxed.cif,0.9994242,-0.2767211901221342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHoSnSe4_gen_10634_relaxed__1_relaxed.cif,-1.3806978,LiHoSnSe4_gen_10634_relaxed__1,3.0,1.5275252316519468
CrystalLLM-no-sg,formula_Li8AgAu4_gen_8056_relaxed__1_relaxed.cif,0.0011593439,-2.8586362895729907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li8AgAu4_gen_8056_relaxed__1_relaxed.cif,0.055687904,Li8AgAu4_gen_8056_relaxed__1,4.0,3.265986323710904
CrystalLLM-no-sg,formula_Li(InAg)4_gen_3907_relaxed__1_relaxed.cif,-0.0009105243,-0.6834633760413904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(InAg)4_gen_3907_relaxed__1_relaxed.cif,-0.08675406,Li(InAg)4_gen_3907_relaxed__1,8.444444444444445,0.49690399499995325
CrystalLLM-no-sg,formula_LaTb3Pr3Cd2_gen_6089_relaxed__1_relaxed.cif,-0.0011073463,-2.446280796930788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb3Pr3Cd2_gen_6089_relaxed__1_relaxed.cif,0.35546455,LaTb3Pr3Cd2_gen_6089_relaxed__1,6.571428571428571,2.498979383505129
CrystalLLM-no-sg,formula_LaTb2Er3_gen_2496_relaxed__1_relaxed.cif,-0.00074763224,-0.575197944134107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb2Er3_gen_2496_relaxed__1_relaxed.cif,0.013632357,LaTb2Er3_gen_2496_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li5CdPd4_gen_7555_relaxed__1_relaxed.cif,-0.0020444654,-4.816511877897408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5CdPd4_gen_7555_relaxed__1_relaxed.cif,-0.44156066,Li5CdPd4_gen_7555_relaxed__1,7.8,2.2271057451320084
CrystalLLM-no-sg,formula_Li5Ca4_gen_7138_relaxed__1_relaxed.cif,0.9969883,-6.919492430040148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Ca4_gen_7138_relaxed__1_relaxed.cif,-0.06793717,Li5Ca4_gen_7138_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-no-sg,formula_Li6CoN2_gen_2357_relaxed__1_relaxed.cif,-0.0017823428,-2.9078844554733703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6CoN2_gen_2357_relaxed__1_relaxed.cif,-0.26018846,Li6CoN2_gen_2357_relaxed__1,3.3333333333333335,2.4037008503093262
CrystalLLM-no-sg,formula_LiHo3Tm3Te8_gen_2924_relaxed__1_relaxed.cif,-0.00050136074,-0.3970888756200539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo3Tm3Te8_gen_2924_relaxed__1_relaxed.cif,-1.2570506,LiHo3Tm3Te8_gen_2924_relaxed__1,6.285714285714286,1.6659862556700857
CrystalLLM-no-sg,formula_Li4Ag4Hg2Au_gen_627_relaxed__1_relaxed.cif,-0.0011015087,-1.260227597251496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Ag4Hg2Au_gen_627_relaxed__1_relaxed.cif,-0.2023521,Li4Ag4Hg2Au_gen_627_relaxed__1,6.8,1.9899748742132397
CrystalLLM-no-sg,formula_LiCuAgPd_gen_5647_relaxed__1_relaxed.cif,-0.0014498606,-3.603650240486541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCuAgPd_gen_5647_relaxed__1_relaxed.cif,-0.038548872,LiCuAgPd_gen_5647_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_LiHg8_gen_963_relaxed__1_relaxed.cif,-0.0045862123,-0.5696730739947695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHg8_gen_963_relaxed__1_relaxed.cif,-0.11087628,LiHg8_gen_963_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_LiEr2Al4Pd3_gen_4738_relaxed__1_relaxed.cif,-0.0006309077,-0.7311943711486497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEr2Al4Pd3_gen_4738_relaxed__1_relaxed.cif,-0.8554398,LiEr2Al4Pd3_gen_4738_relaxed__1,4.75,1.299038105676658
CrystalLLM-no-sg,formula_LiErLuIn_gen_6215_relaxed__1_relaxed.cif,-0.0020949617,-2.736442121277086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiErLuIn_gen_6215_relaxed__1_relaxed.cif,0.5331826,LiErLuIn_gen_6215_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li3La3(AsS4)2_gen_4073_relaxed__1_relaxed.cif,0.99554455,-4.363974479602797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3La3(AsS4)2_gen_4073_relaxed__1_relaxed.cif,-1.5545305,Li3La3(AsS4)2_gen_4073_relaxed__1,3.125,2.0879116360612584
CrystalLLM-no-sg,formula_LaCe(DySb2)2_gen_4003_relaxed__1_relaxed.cif,-0.00071830675,-1.066269704104282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCe(DySb2)2_gen_4003_relaxed__1_relaxed.cif,-0.88410926,LaCe(DySb2)2_gen_4003_relaxed__1,2.75,1.5612494995995996
CrystalLLM-no-sg,formula_Li2TlIn_gen_1364_relaxed__1_relaxed.cif,-0.0025875159,-4.835584135522976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2TlIn_gen_1364_relaxed__1_relaxed.cif,-0.2527105,Li2TlIn_gen_1364_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaTb2Ir9_gen_1975_relaxed__1_relaxed.cif,-0.0015133694,-2.183362960583017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb2Ir9_gen_1975_relaxed__1_relaxed.cif,-0.30070564,LaTb2Ir9_gen_1975_relaxed__1,3.5,2.692582403567252
CrystalLLM-no-sg,formula_Li2InHg5_gen_6596_relaxed__1_relaxed.cif,-0.0025156364,-5.528456834127249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2InHg5_gen_6596_relaxed__1_relaxed.cif,-0.07835491,Li2InHg5_gen_6596_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_LaSc5_gen_1130_relaxed__1_relaxed.cif,-0.0013477057,-4.8118167960666005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSc5_gen_1130_relaxed__1_relaxed.cif,1.0030423,LaSc5_gen_1130_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_LiCa_gen_9772_relaxed__1_relaxed.cif,-0.002712898,-1.7695180468692977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa_gen_9772_relaxed__1_relaxed.cif,0.013835892,LiCa_gen_9772_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaMgGa2Au_gen_3258_relaxed__1_relaxed.cif,-0.0005819872,-2.4811125848090327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaMgGa2Au_gen_3258_relaxed__1_relaxed.cif,-0.5588213,LaMgGa2Au_gen_3258_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_LaMgZnAu_gen_1707_relaxed__1_relaxed.cif,-0.00029656664,-1.0563064130062554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaMgZnAu_gen_1707_relaxed__1_relaxed.cif,-0.28712887,LaMgZnAu_gen_1707_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_LiCe(ZnAu)2_gen_6237_relaxed__1_relaxed.cif,-0.0015502349,-2.386041992032279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCe(ZnAu)2_gen_6237_relaxed__1_relaxed.cif,-0.36345124,LiCe(ZnAu)2_gen_6237_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_Li2Tl_gen_11657_relaxed__1_relaxed.cif,-0.0016491562,-8.613603532451815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Tl_gen_11657_relaxed__1_relaxed.cif,-0.1701917,Li2Tl_gen_11657_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2CaVF8_gen_5210_relaxed__1_relaxed.cif,1.001075,-4.109302049605009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaVF8_gen_5210_relaxed__1_relaxed.cif,-3.3585546,Li2CaVF8_gen_5210_relaxed__1,2.0,1.4719601443879744
CrystalLLM-no-sg,formula_Li5ScC3N7_gen_4416_relaxed__1_relaxed.cif,1.0009364,-16.52975311092195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5ScC3N7_gen_4416_relaxed__1_relaxed.cif,-0.7382808,Li5ScC3N7_gen_4416_relaxed__1,1.8666666666666667,1.3097921802925665
CrystalLLM-no-sg,formula_LiCaGa2_gen_5306_relaxed__1_relaxed.cif,-0.003398858,-1.007951716689175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaGa2_gen_5306_relaxed__1_relaxed.cif,-0.41941276,LiCaGa2_gen_5306_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_Li13Tl(InHg)3_gen_7887_relaxed__1_relaxed.cif,-0.0034028403,-1.1250738180921792e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li13Tl(InHg)3_gen_7887_relaxed__1_relaxed.cif,-0.25908405,Li13Tl(InHg)3_gen_7887_relaxed__1,7.714285714285714,0.45175395145262565
CrystalLLM-no-sg,formula_LiClO4_gen_7047_relaxed__1_relaxed.cif,0.9987165,-0.8458099278340434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiClO4_gen_7047_relaxed__1_relaxed.cif,-1.0752326,LiClO4_gen_7047_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiAgSb2_gen_589_relaxed__1_relaxed.cif,-0.0011455156,-1.2385686261601827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAgSb2_gen_589_relaxed__1_relaxed.cif,-0.3102306,LiAgSb2_gen_589_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_LaIn3Hg2_gen_9037_relaxed__1_relaxed.cif,-0.0007393956,-1.877421259682389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaIn3Hg2_gen_9037_relaxed__1_relaxed.cif,-0.19021565,LaIn3Hg2_gen_9037_relaxed__1,3.5,1.9364916731037085
CrystalLLM-no-sg,formula_La8ZnAg2_gen_4031_relaxed__1_relaxed.cif,0.000102158636,-1.690472938763811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8ZnAg2_gen_4031_relaxed__1_relaxed.cif,-0.157214,La8ZnAg2_gen_4031_relaxed__1,7.090909090909091,3.028787499810488
CrystalLLM-no-sg,formula_Li5Be2F9_gen_9288_relaxed__1_relaxed.cif,0.999889,-1.063131313127133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Be2F9_gen_9288_relaxed__1_relaxed.cif,-3.2826178,Li5Be2F9_gen_9288_relaxed__1,2.4375,1.4563975247163805
CrystalLLM-no-sg,formula_LaCe2(ErTe2)3_gen_11138_relaxed__1_relaxed.cif,0.00046684593,-9.28109287904754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCe2(ErTe2)3_gen_11138_relaxed__1_relaxed.cif,-1.6305149,LaCe2(ErTe2)3_gen_11138_relaxed__1,4.7272727272727275,0.7496555682941201
CrystalLLM-no-sg,formula_LaPr4Er3S8_gen_7741_relaxed__1_relaxed.cif,1.0004791,-2.475299454180985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr4Er3S8_gen_7741_relaxed__1_relaxed.cif,-2.2745097,LaPr4Er3S8_gen_7741_relaxed__1,3.5384615384615383,0.9294650748918902
CrystalLLM-no-sg,formula_LaY(ScAs2)2_gen_7283_relaxed__1_relaxed.cif,-0.0012113117,-0.4653565549950512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaY(ScAs2)2_gen_7283_relaxed__1_relaxed.cif,-1.1897014,LaY(ScAs2)2_gen_7283_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Li2CdSn_gen_4625_relaxed__1_relaxed.cif,0.00023564324,-5.186501397528198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CdSn_gen_4625_relaxed__1_relaxed.cif,-0.30328542,Li2CdSn_gen_4625_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaPrNd2_gen_5225_relaxed__1_relaxed.cif,-0.0002714619,-1.2259703659535095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrNd2_gen_5225_relaxed__1_relaxed.cif,0.0066102445,LaPrNd2_gen_5225_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Li(TbNi)2_gen_6226_relaxed__1_relaxed.cif,-0.0012570992,-5.184875824348542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(TbNi)2_gen_6226_relaxed__1_relaxed.cif,-0.019040912,Li(TbNi)2_gen_6226_relaxed__1,3.2,0.39999999999999997
CrystalLLM-no-sg,formula_Li5MgRh2_gen_10019_relaxed__1_relaxed.cif,-0.001615528,-4.226974526787702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5MgRh2_gen_10019_relaxed__1_relaxed.cif,-0.14136481,Li5MgRh2_gen_10019_relaxed__1,5.25,1.920286436967152
CrystalLLM-no-sg,formula_LiAg2_gen_6467_relaxed__1_relaxed.cif,-0.00020957738,-1.4573443066634086e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg2_gen_6467_relaxed__1_relaxed.cif,-0.11146326,LiAg2_gen_6467_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiInNiAu_gen_5187_relaxed__1_relaxed.cif,-0.0025551058,-0.0457237541465131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiInNiAu_gen_5187_relaxed__1_relaxed.cif,-0.3253449,LiInNiAu_gen_5187_relaxed__1,4.0,2.345207879911715
CrystalLLM-no-sg,formula_La8ZnAs(PBr2)2_gen_11644_relaxed__1_relaxed.cif,0.00096419826,-0.6123285513542316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8ZnAs(PBr2)2_gen_11644_relaxed__1_relaxed.cif,-1.5954784,La8ZnAs(PBr2)2_gen_11644_relaxed__1,4.0,1.5954480704349312
CrystalLLM-no-sg,formula_LiGa2Ag_gen_6333_relaxed__1_relaxed.cif,-0.0025642477,-0.0891322465989413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiGa2Ag_gen_6333_relaxed__1_relaxed.cif,-0.23576972,LiGa2Ag_gen_6333_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li(ZnGa)3_gen_3890_relaxed__1_relaxed.cif,-0.0004826337,-2.39021068140134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(ZnGa)3_gen_3890_relaxed__1_relaxed.cif,-0.02855122,Li(ZnGa)3_gen_3890_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LiAlZn2_gen_4590_relaxed__1_relaxed.cif,-0.0013346709,-1.5341382442385143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAlZn2_gen_4590_relaxed__1_relaxed.cif,-0.19575463,LiAlZn2_gen_4590_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_LiEr6PtO12_gen_8304_relaxed__1_relaxed.cif,1.000585,-3.468572465904658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEr6PtO12_gen_8304_relaxed__1_relaxed.cif,-3.1306791,LiEr6PtO12_gen_8304_relaxed__1,3.238095238095238,1.376841170933425
CrystalLLM-no-sg,formula_Li2AgHgF8_gen_10787_relaxed__1_relaxed.cif,1.00532,-0.3806189382043108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AgHgF8_gen_10787_relaxed__1_relaxed.cif,-1.9932047,Li2AgHgF8_gen_10787_relaxed__1,2.8333333333333335,0.8975274678557508
CrystalLLM-no-sg,formula_Li2LuGa_gen_4365_relaxed__1_relaxed.cif,-0.0025175326,-1.4077050805743034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2LuGa_gen_4365_relaxed__1_relaxed.cif,-0.2572155,Li2LuGa_gen_4365_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_LiHg2Pb_gen_1683_relaxed__1_relaxed.cif,-0.0024219453,-0.1022249707122596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHg2Pb_gen_1683_relaxed__1_relaxed.cif,-0.22529368,LiHg2Pb_gen_1683_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Li2HoCuPd4_gen_4967_relaxed__1_relaxed.cif,-0.0005348101,-7.3405136947159235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2HoCuPd4_gen_4967_relaxed__1_relaxed.cif,-0.4489714,Li2HoCuPd4_gen_4967_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_LaNdCu2_gen_9386_relaxed__1_relaxed.cif,-0.0008974299,-2.6273857399058858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdCu2_gen_9386_relaxed__1_relaxed.cif,-0.028500214,LaNdCu2_gen_9386_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_LaPr2(SmY)2_gen_7967_relaxed__1_relaxed.cif,-0.00045157596,-1.100393779715663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr2(SmY)2_gen_7967_relaxed__1_relaxed.cif,0.030716732,LaPr2(SmY)2_gen_7967_relaxed__1,8.5,3.570714214271425
CrystalLLM-no-sg,formula_LiAl2Zn2Ga_gen_4093_relaxed__1_relaxed.cif,-0.0013218597,-2.7998754202580494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAl2Zn2Ga_gen_4093_relaxed__1_relaxed.cif,-0.1470807,LiAl2Zn2Ga_gen_4093_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_Li2H(Pd2Au)2_gen_10978_relaxed__1_relaxed.cif,-0.0014385581,-0.0632037815130583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2H(Pd2Au)2_gen_10978_relaxed__1_relaxed.cif,-0.32745263,Li2H(Pd2Au)2_gen_10978_relaxed__1,6.111111111111111,3.725123247608935
CrystalLLM-no-sg,formula_LiFeOF_gen_583_relaxed__1_relaxed.cif,0.99794734,-4.336744715934876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiFeOF_gen_583_relaxed__1_relaxed.cif,-2.238849,LiFeOF_gen_583_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_LaTbO3_gen_3976_relaxed__1_relaxed.cif,0.13273641,-9.014354926965874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbO3_gen_3976_relaxed__1_relaxed.cif,-3.4074366,LaTbO3_gen_3976_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Li2Mn4O9_gen_8100_relaxed__1_relaxed.cif,1.0040382,-3.6395628199781824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mn4O9_gen_8100_relaxed__1_relaxed.cif,-1.2009302,Li2Mn4O9_gen_8100_relaxed__1,2.1538461538461537,1.4058205294228512
CrystalLLM-no-sg,formula_Li3In_gen_2272_relaxed__1_relaxed.cif,-0.001568377,-2.018760148937843e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3In_gen_2272_relaxed__1_relaxed.cif,-0.18061168,Li3In_gen_2272_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaEr(ScAu2)2_gen_8093_relaxed__1_relaxed.cif,0.0006666519,-0.7532043120331298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaEr(ScAu2)2_gen_8093_relaxed__1_relaxed.cif,-0.71930015,LaEr(ScAu2)2_gen_8093_relaxed__1,7.090909090909091,1.729663417312768
CrystalLLM-no-sg,formula_Li2Ce3Ti3N8_gen_5257_relaxed__1_relaxed.cif,-0.001411058,-3.519150333681644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Ce3Ti3N8_gen_5257_relaxed__1_relaxed.cif,-1.3649225,Li2Ce3Ti3N8_gen_5257_relaxed__1,3.125,1.165922381636102
CrystalLLM-no-sg,formula_LiLa2Al6Co_gen_4817_relaxed__1_relaxed.cif,0.0007940158,-2.892783983186558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2Al6Co_gen_4817_relaxed__1_relaxed.cif,-0.39783657,LiLa2Al6Co_gen_4817_relaxed__1,4.75,2.5860201081971503
CrystalLLM-no-sg,formula_LiHo2Si4Pt3_gen_6917_relaxed__1_relaxed.cif,-0.00017923862,-2.228936347094274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo2Si4Pt3_gen_6917_relaxed__1_relaxed.cif,-0.92622507,LiHo2Si4Pt3_gen_6917_relaxed__1,3.3333333333333335,1.5986105077709063
CrystalLLM-no-sg,formula_LiAl4Cu5_gen_6933_relaxed__1_relaxed.cif,0.0003407374,-5.613183550293265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAl4Cu5_gen_6933_relaxed__1_relaxed.cif,-0.042992085,LiAl4Cu5_gen_6933_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_Li2Tm3Pb_gen_5093_relaxed__1_relaxed.cif,-0.00067310035,-1.533897357243324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Tm3Pb_gen_5093_relaxed__1_relaxed.cif,-0.08984192,Li2Tm3Pb_gen_5093_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiHo2Hg3_gen_2861_relaxed__1_relaxed.cif,-0.0023312904,-4.084456977747786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo2Hg3_gen_2861_relaxed__1_relaxed.cif,-0.46721065,LiHo2Hg3_gen_2861_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiDy(CuGe)2_gen_8589_relaxed__1_relaxed.cif,-0.00050131604,6.465852288162414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDy(CuGe)2_gen_8589_relaxed__1_relaxed.cif,-0.4964667,LiDy(CuGe)2_gen_8589_relaxed__1,8.0,3.7859388972001824
CrystalLLM-no-sg,formula_Li2GePt_gen_5719_relaxed__1_relaxed.cif,-0.0017328486,-1.544049636953974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2GePt_gen_5719_relaxed__1_relaxed.cif,-0.5102434,Li2GePt_gen_5719_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-no-sg,formula_LaSmOs_gen_5114_relaxed__1_relaxed.cif,-0.000981532,-1.2620787906168098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSmOs_gen_5114_relaxed__1_relaxed.cif,-0.115137115,LaSmOs_gen_5114_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Li5Cd6Ge_gen_1172_relaxed__1_relaxed.cif,-0.001669772,-3.0494581710712785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Cd6Ge_gen_1172_relaxed__1_relaxed.cif,-0.24105719,Li5Cd6Ge_gen_1172_relaxed__1,6.25,2.6180463454008347
CrystalLLM-no-sg,formula_La8Co2Ag_gen_1045_relaxed__1_relaxed.cif,-0.0003183186,-0.647510780816167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8Co2Ag_gen_1045_relaxed__1_relaxed.cif,-0.16449788,La8Co2Ag_gen_1045_relaxed__1,3.8333333333333335,2.1147629234082532
CrystalLLM-no-sg,formula_LiIn_gen_2351_relaxed__1_relaxed.cif,-0.0029201582,1.0087219578803365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiIn_gen_2351_relaxed__1_relaxed.cif,-0.27387375,LiIn_gen_2351_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiHo2Ru_gen_9341_relaxed__1_relaxed.cif,-0.0016888455,-9.85185762107551e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHo2Ru_gen_9341_relaxed__1_relaxed.cif,-0.28888094,LiHo2Ru_gen_9341_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_LaSiPd_gen_5687_relaxed__1_relaxed.cif,-0.0003474094,-6.099473180867245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSiPd_gen_5687_relaxed__1_relaxed.cif,-0.9424418,LaSiPd_gen_5687_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_LiHfN2_gen_1659_relaxed__1_relaxed.cif,0.9663894,-2.77409721202755e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHfN2_gen_1659_relaxed__1_relaxed.cif,-1.4246442,LiHfN2_gen_1659_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li5Cu2Ag3Pt2_gen_7342_relaxed__1_relaxed.cif,-0.0015676096,-0.2692999648352001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Cu2Ag3Pt2_gen_7342_relaxed__1_relaxed.cif,-0.310132,Li5Cu2Ag3Pt2_gen_7342_relaxed__1,7.833333333333333,0.372677996249965
CrystalLLM-no-sg,formula_Li2MgSiO4_gen_8848_relaxed__1_relaxed.cif,1.0005494,-0.1075329719599352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2MgSiO4_gen_8848_relaxed__1_relaxed.cif,-2.966111,Li2MgSiO4_gen_8848_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_LaSm6Er3Tm2_gen_209_relaxed__1_relaxed.cif,-0.0003839098,-2.4138860156824826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm6Er3Tm2_gen_209_relaxed__1_relaxed.cif,1.6195791,LaSm6Er3Tm2_gen_209_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_Li5Zn4Ga_gen_4368_relaxed__1_relaxed.cif,-0.0020030513,-4.919847463045712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Zn4Ga_gen_4368_relaxed__1_relaxed.cif,-0.19045964,Li5Zn4Ga_gen_4368_relaxed__1,8.8,3.0919249667480613
CrystalLLM-no-sg,formula_Li(Dy4Ir)2_gen_1265_relaxed__1_relaxed.cif,-0.00032047927,-1.838515158467389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Dy4Ir)2_gen_1265_relaxed__1_relaxed.cif,0.031811833,Li(Dy4Ir)2_gen_1265_relaxed__1,3.5555555555555554,2.006163342807532
CrystalLLM-no-sg,formula_Li2SnAuBr6_gen_11632_relaxed__1_relaxed.cif,0.99922454,-7.693682122699352e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2SnAuBr6_gen_11632_relaxed__1_relaxed.cif,-1.304024,Li2SnAuBr6_gen_11632_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_Li2Cu5GeTe6_gen_11610_relaxed__1_relaxed.cif,1.0093285,-0.490616908705523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cu5GeTe6_gen_11610_relaxed__1_relaxed.cif,-0.47639886,Li2Cu5GeTe6_gen_11610_relaxed__1,4.833333333333333,1.1426091000668408
CrystalLLM-no-sg,formula_LaHoAgAu_gen_6506_relaxed__1_relaxed.cif,-9.666383e-05,-2.2807808463677777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHoAgAu_gen_6506_relaxed__1_relaxed.cif,0.25337696,LaHoAgAu_gen_6506_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiCeGa_gen_7077_relaxed__1_relaxed.cif,-0.0007449016,-1.0097954456392185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeGa_gen_7077_relaxed__1_relaxed.cif,-0.2650653,LiCeGa_gen_7077_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LaTb11_gen_9949_relaxed__1_relaxed.cif,-0.0001662001,-2.3232678146912016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb11_gen_9949_relaxed__1_relaxed.cif,-1.0908005,LaTb11_gen_9949_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Li(Ga4Pt)2_gen_4986_relaxed__1_relaxed.cif,-0.0012627058,-3.4997255318859377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Ga4Pt)2_gen_4986_relaxed__1_relaxed.cif,-0.22724497,Li(Ga4Pt)2_gen_4986_relaxed__1,4.363636363636363,2.10076727423479
CrystalLLM-no-sg,formula_La8Os3RhBr4_gen_4151_relaxed__1_relaxed.cif,-1.5199184e-06,-1.0016324777026585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8Os3RhBr4_gen_4151_relaxed__1_relaxed.cif,-1.6000651,La8Os3RhBr4_gen_4151_relaxed__1,3.7777777777777777,1.8425693279752222
CrystalLLM-no-sg,formula_LaNdCo2_gen_2339_relaxed__1_relaxed.cif,-0.002100911,-2.94511965941016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdCo2_gen_2339_relaxed__1_relaxed.cif,-0.082143284,LaNdCo2_gen_2339_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_LaHgSb2_gen_3204_relaxed__1_relaxed.cif,-0.0018821247,-0.4338591065495186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHgSb2_gen_3204_relaxed__1_relaxed.cif,-0.7795458,LaHgSb2_gen_3204_relaxed__1,6.5,0.8660254037844386
CrystalLLM-no-sg,formula_Li3(HgAu)2_gen_9062_relaxed__1_relaxed.cif,-0.0025853738,-0.2269981679843817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3(HgAu)2_gen_9062_relaxed__1_relaxed.cif,-0.3747732,Li3(HgAu)2_gen_9062_relaxed__1,7.714285714285714,3.730732816343027
CrystalLLM-no-sg,formula_LiCuF3_gen_2202_relaxed__1_relaxed.cif,-0.00030269474,-9.479941280078652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCuF3_gen_2202_relaxed__1_relaxed.cif,-0.51947826,LiCuF3_gen_2202_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LaGa2PtRh_gen_2768_relaxed__1_relaxed.cif,0.0003902316,-0.5668158146897507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaGa2PtRh_gen_2768_relaxed__1_relaxed.cif,-0.7397007,LaGa2PtRh_gen_2768_relaxed__1,5.714285714285714,1.979486637221574
CrystalLLM-no-sg,formula_Li2DyIr_gen_6973_relaxed__1_relaxed.cif,-0.0023923106,-2.4057064125802405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2DyIr_gen_6973_relaxed__1_relaxed.cif,-0.3108052,Li2DyIr_gen_6973_relaxed__1,5.5,4.5
CrystalLLM-no-sg,formula_LaPr2Cd_gen_3079_relaxed__1_relaxed.cif,-0.00046749786,3.532339842421984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr2Cd_gen_3079_relaxed__1_relaxed.cif,-0.16218118,LaPr2Cd_gen_3079_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_LaTbSmDy_gen_460_relaxed__1_relaxed.cif,-0.00027133524,-1.081705442810472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbSmDy_gen_460_relaxed__1_relaxed.cif,1.1668035,LaTbSmDy_gen_460_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_LaPrTl_gen_8149_relaxed__1_relaxed.cif,-0.00026871637,-0.4802820617048219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrTl_gen_8149_relaxed__1_relaxed.cif,0.6921015,LaPrTl_gen_8149_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LaHo2(Er2Tm)2_gen_9618_relaxed__1_relaxed.cif,-0.0009574294,-1.9324241777729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaHo2(Er2Tm)2_gen_9618_relaxed__1_relaxed.cif,1.2888256,LaHo2(Er2Tm)2_gen_9618_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_LiCaAlPt2_gen_6398_relaxed__1_relaxed.cif,-0.0017802343,-5.69022301493211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaAlPt2_gen_6398_relaxed__1_relaxed.cif,-0.26666728,LiCaAlPt2_gen_6398_relaxed__1,4.8,3.9191835884530852
CrystalLLM-no-sg,formula_Li3Pd3PtO8_gen_7268_relaxed__1_relaxed.cif,-0.001224827,-0.7173153807034363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Pd3PtO8_gen_7268_relaxed__1_relaxed.cif,-0.9135581,Li3Pd3PtO8_gen_7268_relaxed__1,2.5,1.1902380714238083
CrystalLLM-no-sg,formula_Li2(MgAu)3_gen_6187_relaxed__1_relaxed.cif,-0.0013207272,-1.66159834540064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2(MgAu)3_gen_6187_relaxed__1_relaxed.cif,-0.51347566,Li2(MgAu)3_gen_6187_relaxed__1,6.285714285714286,1.2777531299998797
CrystalLLM-no-sg,formula_LaBeGe2Au_gen_8662_relaxed__1_relaxed.cif,-0.00031445175,-2.494784471166212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaBeGe2Au_gen_8662_relaxed__1_relaxed.cif,-0.24704666,LaBeGe2Au_gen_8662_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_LiInGa_gen_8113_relaxed__1_relaxed.cif,-0.0020719916,-0.5898061884397949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiInGa_gen_8113_relaxed__1_relaxed.cif,-0.2548334,LiInGa_gen_8113_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_LaTb9Al2_gen_2006_relaxed__1_relaxed.cif,-0.0003288798,-1.948587453435048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb9Al2_gen_2006_relaxed__1_relaxed.cif,0.25622964,LaTb9Al2_gen_2006_relaxed__1,3.0,1.6903085094570331
CrystalLLM-no-sg,formula_LaPrDy3Ho_gen_8706_relaxed__1_relaxed.cif,-0.00079574063,-0.6740421810662504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrDy3Ho_gen_8706_relaxed__1_relaxed.cif,0.019297242,LaPrDy3Ho_gen_8706_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiAg_gen_3557_relaxed__1_relaxed.cif,-0.001495868,-1.4891402734951809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAg_gen_3557_relaxed__1_relaxed.cif,-0.22452211,LiAg_gen_3557_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_La6Tb2Mg_gen_3771_relaxed__1_relaxed.cif,-0.00015730038,-1.8230639732685562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6Tb2Mg_gen_3771_relaxed__1_relaxed.cif,-0.099249266,La6Tb2Mg_gen_3771_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaCoNiAs2_gen_8538_relaxed__1_relaxed.cif,-0.0009968132,-1.0956410480042442e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCoNiAs2_gen_8538_relaxed__1_relaxed.cif,-0.77490985,LaCoNiAs2_gen_8538_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_LaSm_gen_6227_relaxed__1_relaxed.cif,-0.0008848645,-2.113963694158263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm_gen_6227_relaxed__1_relaxed.cif,0.62456787,LaSm_gen_6227_relaxed__1,3.5555555555555554,1.7708197167232473
CrystalLLM-no-sg,formula_Li3Mn2P(O2F)3_gen_4629_relaxed__1_relaxed.cif,0.99968636,-0.1002697657469028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Mn2P(O2F)3_gen_4629_relaxed__1_relaxed.cif,-2.2221992,Li3Mn2P(O2F)3_gen_4629_relaxed__1,2.0625,1.1439378261076953
CrystalLLM-no-sg,formula_LiAl2Ga_gen_876_relaxed__1_relaxed.cif,-0.001123827,-1.505964122266028e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAl2Ga_gen_876_relaxed__1_relaxed.cif,-0.17912915,LiAl2Ga_gen_876_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2Au_gen_7808_relaxed__1_relaxed.cif,-0.0036936477,-1.325154819939024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Au_gen_7808_relaxed__1_relaxed.cif,-0.50251925,Li2Au_gen_7808_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_LiI_gen_3554_relaxed__1_relaxed.cif,0.9989008,-1.0169484988886863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiI_gen_3554_relaxed__1_relaxed.cif,-1.0635284,LiI_gen_3554_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LaTlInPb_gen_1185_relaxed__1_relaxed.cif,0.0007132329,-1.6357610148648465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTlInPb_gen_1185_relaxed__1_relaxed.cif,0.2506943,LaTlInPb_gen_1185_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_LiCeHo2_gen_9422_relaxed__1_relaxed.cif,-0.001529105,-2.2720072123429644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeHo2_gen_9422_relaxed__1_relaxed.cif,0.6819017,LiCeHo2_gen_9422_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_LaCuGe3_gen_5787_relaxed__1_relaxed.cif,0.0004248619,-0.028826144001196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCuGe3_gen_5787_relaxed__1_relaxed.cif,-0.5220658,LaCuGe3_gen_5787_relaxed__1,6.2,5.5641710972974225
CrystalLLM-no-sg,formula_LiCaAs2_gen_2237_relaxed__1_relaxed.cif,0.999447,-3.057450888243108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaAs2_gen_2237_relaxed__1_relaxed.cif,-0.64024884,LiCaAs2_gen_2237_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_LaPb2Au_gen_2052_relaxed__1_relaxed.cif,-0.00076266006,-1.559386626998699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPb2Au_gen_2052_relaxed__1_relaxed.cif,-0.11484079,LaPb2Au_gen_2052_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Li2In3Ag9Sn2_gen_2996_relaxed__1_relaxed.cif,-0.00030232593,-1.705432527074432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2In3Ag9Sn2_gen_2996_relaxed__1_relaxed.cif,0.039168105,Li2In3Ag9Sn2_gen_2996_relaxed__1,5.857142857142857,2.030381486221699
CrystalLLM-no-sg,formula_LaGeRu_gen_7273_relaxed__1_relaxed.cif,-0.00065127015,3.5273386429000375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaGeRu_gen_7273_relaxed__1_relaxed.cif,-0.6745907,LaGeRu_gen_7273_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_LaTl(SnBr4)2_gen_2488_relaxed__1_relaxed.cif,0.99751055,-1.2828719617710436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTl(SnBr4)2_gen_2488_relaxed__1_relaxed.cif,-1.5482002,LaTl(SnBr4)2_gen_2488_relaxed__1,2.8333333333333335,1.8633899812498245
CrystalLLM-no-sg,formula_Li2ZnSn_gen_8237_relaxed__1_relaxed.cif,-0.00044546276,-4.417568612725408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2ZnSn_gen_8237_relaxed__1_relaxed.cif,-0.27145308,Li2ZnSn_gen_8237_relaxed__1,4.75,5.018714974971183
CrystalLLM-no-sg,formula_LiCd2IrF8_gen_2414_relaxed__1_relaxed.cif,0.9987885,-1.682668945256934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCd2IrF8_gen_2414_relaxed__1_relaxed.cif,-2.307187,LiCd2IrF8_gen_2414_relaxed__1,2.3333333333333335,1.7950549357115013
CrystalLLM-no-sg,formula_LaTbCd6_gen_8653_relaxed__1_relaxed.cif,-0.0018960275,-0.241278555065777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbCd6_gen_8653_relaxed__1_relaxed.cif,-0.31091863,LaTbCd6_gen_8653_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2La3PbCl12_gen_115_relaxed__1_relaxed.cif,1.0005313,-2.613875762677642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2La3PbCl12_gen_115_relaxed__1_relaxed.cif,-2.3443737,Li2La3PbCl12_gen_115_relaxed__1,2.2666666666666666,1.0624918300339485
CrystalLLM-no-sg,formula_LiLa3Ru2_gen_10219_relaxed__1_relaxed.cif,-0.001389809,-1.5244655457904317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa3Ru2_gen_10219_relaxed__1_relaxed.cif,-0.11727522,LiLa3Ru2_gen_10219_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_LaNd(TlSe2)2_gen_1535_relaxed__1_relaxed.cif,1.0004193,-2.1329574994256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd(TlSe2)2_gen_1535_relaxed__1_relaxed.cif,-0.93255377,LaNd(TlSe2)2_gen_1535_relaxed__1,3.5,2.1213203435596424
CrystalLLM-no-sg,formula_LaTb2Pd_gen_10279_relaxed__1_relaxed.cif,-0.00026736408,-0.2296459166368187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb2Pd_gen_10279_relaxed__1_relaxed.cif,-0.42833796,LaTb2Pd_gen_10279_relaxed__1,4.5,1.8027756377319946
CrystalLLM-no-sg,formula_Li10Cd8Hg_gen_4853_relaxed__1_relaxed.cif,-0.0043345653,-0.0034126796357973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li10Cd8Hg_gen_4853_relaxed__1_relaxed.cif,-0.22923958,Li10Cd8Hg_gen_4853_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiH3Rh_gen_2433_relaxed__1_relaxed.cif,0.00034374,-0.3259347233620219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiH3Rh_gen_2433_relaxed__1_relaxed.cif,-0.37264752,LiH3Rh_gen_2433_relaxed__1,3.0,1.5491933384829668
CrystalLLM-no-sg,formula_La8AgGeN3O_gen_3305_relaxed__1_relaxed.cif,-0.0005036816,-1.2338059586528434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8AgGeN3O_gen_3305_relaxed__1_relaxed.cif,-1.128366,La8AgGeN3O_gen_3305_relaxed__1,3.2,1.8330302779823362
CrystalLLM-no-sg,formula_Li3In5Sn2_gen_2655_relaxed__1_relaxed.cif,-0.00020985305,-2.3682477984883814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3In5Sn2_gen_2655_relaxed__1_relaxed.cif,-0.1688057,Li3In5Sn2_gen_2655_relaxed__1,5.2,2.481934729198171
CrystalLLM-no-sg,formula_Li3TaPb2O7F_gen_4030_relaxed__1_relaxed.cif,0.9653193,-7.950365376908016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3TaPb2O7F_gen_4030_relaxed__1_relaxed.cif,-1.7842519,Li3TaPb2O7F_gen_4030_relaxed__1,2.1538461538461537,1.0986812966989
CrystalLLM-no-sg,formula_LiCuAu2_gen_6898_relaxed__1_relaxed.cif,-0.00020515546,-0.6782993049347593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCuAu2_gen_6898_relaxed__1_relaxed.cif,-0.32058463,LiCuAu2_gen_6898_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li2Mg2Cd_gen_10048_relaxed__1_relaxed.cif,0.0004391335,-2.9147468673572656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg2Cd_gen_10048_relaxed__1_relaxed.cif,-0.078975886,Li2Mg2Cd_gen_10048_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_LaCuSi_gen_3658_relaxed__1_relaxed.cif,4.8205256e-06,-1.101523305578112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCuSi_gen_3658_relaxed__1_relaxed.cif,-0.6074617,LaCuSi_gen_3658_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_LaZr2Ru_gen_6988_relaxed__1_relaxed.cif,-0.00052939355,-2.747501115282451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaZr2Ru_gen_6988_relaxed__1_relaxed.cif,-0.35592872,LaZr2Ru_gen_6988_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_LaP_gen_4608_relaxed__1_relaxed.cif,-0.00022732094,-8.306820081123791e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaP_gen_4608_relaxed__1_relaxed.cif,-1.6003965,LaP_gen_4608_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li2MgZn12CuAg2_gen_5101_relaxed__1_relaxed.cif,-0.0014235973,-5.999587355445902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2MgZn12CuAg2_gen_5101_relaxed__1_relaxed.cif,-0.20871472,Li2MgZn12CuAg2_gen_5101_relaxed__1,7.428571428571429,0.7284313590846837
CrystalLLM-no-sg,formula_Li3Mn2Cd(AsPd2)2_gen_1650_relaxed__1_relaxed.cif,-0.0006744191,-0.1275883600821431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Mn2Cd(AsPd2)2_gen_1650_relaxed__1_relaxed.cif,-0.45532954,Li3Mn2Cd(AsPd2)2_gen_1650_relaxed__1,6.375,1.79843682124227
CrystalLLM-no-sg,formula_LaCoOs_gen_9775_relaxed__1_relaxed.cif,-0.0008598268,-7.677160214591408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCoOs_gen_9775_relaxed__1_relaxed.cif,-0.1295726,LaCoOs_gen_9775_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Li2AsIr_gen_798_relaxed__1_relaxed.cif,0.001778692,-3.434572925376286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AsIr_gen_798_relaxed__1_relaxed.cif,0.38730422,Li2AsIr_gen_798_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Li2LaPrP2_gen_6161_relaxed__1_relaxed.cif,-0.0007362217,-1.0831915699273649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2LaPrP2_gen_6161_relaxed__1_relaxed.cif,-1.5820787,Li2LaPrP2_gen_6161_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiCa2InSn_gen_3670_relaxed__1_relaxed.cif,0.00078074634,-3.0202305806928416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa2InSn_gen_3670_relaxed__1_relaxed.cif,-0.49755698,LiCa2InSn_gen_3670_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_LaAuS2_gen_1555_relaxed__1_relaxed.cif,-0.0009808168,-2.770135585688076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAuS2_gen_1555_relaxed__1_relaxed.cif,-1.4739896,LaAuS2_gen_1555_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiFeP3H4O11_gen_1684_relaxed__1_relaxed.cif,0.9985337,-0.4227699096631649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiFeP3H4O11_gen_1684_relaxed__1_relaxed.cif,-1.6396688,LiFeP3H4O11_gen_1684_relaxed__1,1.45,0.7399324293474372
CrystalLLM-no-sg,formula_LiLa2Sb2As2Pd3_gen_8094_relaxed__1_relaxed.cif,-0.00067962706,-4.027682119704397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2Sb2As2Pd3_gen_8094_relaxed__1_relaxed.cif,-1.0189459,LiLa2Sb2As2Pd3_gen_8094_relaxed__1,4.0,1.224744871391589
CrystalLLM-no-sg,formula_LiEuHgBi_gen_7064_relaxed__1_relaxed.cif,-0.0014160536,-1.034417131678783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEuHgBi_gen_7064_relaxed__1_relaxed.cif,-0.57970536,LiEuHgBi_gen_7064_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Li3NiPd4_gen_2844_relaxed__1_relaxed.cif,-0.00040016323,-4.019107383038213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3NiPd4_gen_2844_relaxed__1_relaxed.cif,-0.20902483,Li3NiPd4_gen_2844_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Li2AlGaAg3_gen_509_relaxed__1_relaxed.cif,-0.001327239,-2.4965771777988723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AlGaAg3_gen_509_relaxed__1_relaxed.cif,-0.19721293,Li2AlGaAg3_gen_509_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Li2CaAu_gen_11615_relaxed__1_relaxed.cif,-0.0026775897,-3.5480120755783043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaAu_gen_11615_relaxed__1_relaxed.cif,-0.44435632,Li2CaAu_gen_11615_relaxed__1,5.0,4.06201920231798
CrystalLLM-no-sg,formula_Li2NdTmGe2_gen_6019_relaxed__1_relaxed.cif,-0.0011012629,-1.5696539438352854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2NdTmGe2_gen_6019_relaxed__1_relaxed.cif,-0.6672039,Li2NdTmGe2_gen_6019_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_LaNd(SmDy)2_gen_4244_relaxed__1_relaxed.cif,-0.00061501935,-0.3461476131939411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd(SmDy)2_gen_4244_relaxed__1_relaxed.cif,0.019220635,LaNd(SmDy)2_gen_4244_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2Cu2H7_gen_320_relaxed__1_relaxed.cif,0.99885106,-11.733788116384002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cu2H7_gen_320_relaxed__1_relaxed.cif,-0.094997086,Li2Cu2H7_gen_320_relaxed__1,1.5555555555555556,1.5713484026367723
CrystalLLM-no-sg,formula_Li3Ca2Ag3_gen_6123_relaxed__1_relaxed.cif,-0.0019773468,-1.8345766472190883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ca2Ag3_gen_6123_relaxed__1_relaxed.cif,-0.2720092,Li3Ca2Ag3_gen_6123_relaxed__1,5.25,1.299038105676658
CrystalLLM-no-sg,formula_LaEr2OsO8_gen_6303_relaxed__1_relaxed.cif,0.005210735,-0.3404620570520283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaEr2OsO8_gen_6303_relaxed__1_relaxed.cif,-2.9692812,LaEr2OsO8_gen_6303_relaxed__1,2.25,1.0897247358851685
CrystalLLM-no-sg,formula_Li2Mg2ZnCuF12_gen_5034_relaxed__1_relaxed.cif,1.0006168,-1.6671750101221376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mg2ZnCuF12_gen_5034_relaxed__1_relaxed.cif,-2.6598396,Li2Mg2ZnCuF12_gen_5034_relaxed__1,2.6,0.7999999999999999
CrystalLLM-no-sg,formula_Li2DyHfS4_gen_230_relaxed__1_relaxed.cif,0.9990829,-12.761387057949642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2DyHfS4_gen_230_relaxed__1_relaxed.cif,-1.8764893,Li2DyHfS4_gen_230_relaxed__1,2.5,1.5811388300841898
CrystalLLM-no-sg,formula_LaSm2Pb_gen_2350_relaxed__1_relaxed.cif,-0.0010451339,-2.1459226958028283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm2Pb_gen_2350_relaxed__1_relaxed.cif,-0.35762414,LaSm2Pb_gen_2350_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiCePb2_gen_5234_relaxed__1_relaxed.cif,0.0005057752,-1.6631559946332248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCePb2_gen_5234_relaxed__1_relaxed.cif,-0.17564392,LiCePb2_gen_5234_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_La6Pt3Rh2Cl_gen_612_relaxed__1_relaxed.cif,-0.0007786453,-8.397707535052303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6Pt3Rh2Cl_gen_612_relaxed__1_relaxed.cif,-1.4486419,La6Pt3Rh2Cl_gen_612_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_LiHPd3_gen_2548_relaxed__1_relaxed.cif,-0.00013775006,-7.183659612072934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHPd3_gen_2548_relaxed__1_relaxed.cif,-0.29747382,LiHPd3_gen_2548_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li3Sn2Bi_gen_9688_relaxed__1_relaxed.cif,2.3074448e-05,-0.7881070625240123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Sn2Bi_gen_9688_relaxed__1_relaxed.cif,-0.3837139,Li3Sn2Bi_gen_9688_relaxed__1,6.857142857142857,1.355261854357877
CrystalLLM-no-sg,formula_LaTb2Pr3_gen_10504_relaxed__1_relaxed.cif,-0.0011958145,-0.4407407399947441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb2Pr3_gen_10504_relaxed__1_relaxed.cif,0.019352749,LaTb2Pr3_gen_10504_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li3Ag_gen_8271_relaxed__1_relaxed.cif,-0.001421228,-1.0000073018017309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ag_gen_8271_relaxed__1_relaxed.cif,-0.14680552,Li3Ag_gen_8271_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_La8Hg5Os2Br_gen_11892_relaxed__1_relaxed.cif,-0.0017832704,-0.4339135985674583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8Hg5Os2Br_gen_11892_relaxed__1_relaxed.cif,-1.2924879,La8Hg5Os2Br_gen_11892_relaxed__1,3.4166666666666665,1.3202482931462383
CrystalLLM-no-sg,formula_LaYbCeBi3_gen_1291_relaxed__1_relaxed.cif,-0.0018991828,-0.8738548671559535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaYbCeBi3_gen_1291_relaxed__1_relaxed.cif,-0.79412544,LaYbCeBi3_gen_1291_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_LiCa2Mg_gen_8616_relaxed__1_relaxed.cif,-0.00264021,-1.489915981320536e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa2Mg_gen_8616_relaxed__1_relaxed.cif,0.00039204955,LiCa2Mg_gen_8616_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiIn3_gen_2474_relaxed__1_relaxed.cif,-0.0033764392,1.2167902576732492e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiIn3_gen_2474_relaxed__1_relaxed.cif,-0.17456141,LiIn3_gen_2474_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li2TlPd3Pb_gen_4800_relaxed__1_relaxed.cif,-0.00060901046,-0.8896119062351159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2TlPd3Pb_gen_4800_relaxed__1_relaxed.cif,-0.34930414,Li2TlPd3Pb_gen_4800_relaxed__1,7.666666666666667,1.8856180831641267
CrystalLLM-no-sg,formula_LiAlPd_gen_3661_relaxed__1_relaxed.cif,-0.002260495,-1.230713330515227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAlPd_gen_3661_relaxed__1_relaxed.cif,-0.58273554,LiAlPd_gen_3661_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_Li2Mn3O7_gen_6800_relaxed__1_relaxed.cif,0.0004363507,-0.8072834681919311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Mn3O7_gen_6800_relaxed__1_relaxed.cif,-1.8899468,Li2Mn3O7_gen_6800_relaxed__1,3.0,1.224744871391589
CrystalLLM-no-sg,formula_Li3Ag3Sn5_gen_1042_relaxed__1_relaxed.cif,0.0006099567,-1.169646042148767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ag3Sn5_gen_1042_relaxed__1_relaxed.cif,-0.20904383,Li3Ag3Sn5_gen_1042_relaxed__1,3.5,1.9621416870348585
CrystalLLM-no-sg,formula_LiEr2Pd_gen_9656_relaxed__1_relaxed.cif,-0.00080469996,-0.418598891772599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEr2Pd_gen_9656_relaxed__1_relaxed.cif,-0.4824935,LiEr2Pd_gen_9656_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_LiCaMnC2_gen_456_relaxed__1_relaxed.cif,0.0012314245,-5.981683549735871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaMnC2_gen_456_relaxed__1_relaxed.cif,0.26458082,LiCaMnC2_gen_456_relaxed__1,4.0,3.521363372331802
CrystalLLM-no-sg,formula_LaNd2ErTm4_gen_10577_relaxed__1_relaxed.cif,-0.00046985596,-0.6293790717314873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd2ErTm4_gen_10577_relaxed__1_relaxed.cif,0.014023408,LaNd2ErTm4_gen_10577_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiCe(NbN2)2_gen_7330_relaxed__1_relaxed.cif,-0.00019666553,-1.212440792868107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCe(NbN2)2_gen_7330_relaxed__1_relaxed.cif,-1.1169789,LiCe(NbN2)2_gen_7330_relaxed__1,2.625,1.3635890143294642
CrystalLLM-no-sg,formula_Li3Er(ZrTe3)2_gen_614_relaxed__1_relaxed.cif,1.0005186,-6.843978939716419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Er(ZrTe3)2_gen_614_relaxed__1_relaxed.cif,-1.1417885,Li3Er(ZrTe3)2_gen_614_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_LiCa2Al3Ge4_gen_2546_relaxed__1_relaxed.cif,-0.00060380995,-1.424124384436352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa2Al3Ge4_gen_2546_relaxed__1_relaxed.cif,-0.26930112,LiCa2Al3Ge4_gen_2546_relaxed__1,2.4444444444444446,1.640535895581489
CrystalLLM-no-sg,formula_LiCoPt2_gen_7160_relaxed__1_relaxed.cif,0.0002718009,-6.713462729035256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCoPt2_gen_7160_relaxed__1_relaxed.cif,-0.27874732,LiCoPt2_gen_7160_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_LaDyHo2_gen_3264_relaxed__1_relaxed.cif,-0.0009772964,-0.981556567499722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDyHo2_gen_3264_relaxed__1_relaxed.cif,0.081005245,LaDyHo2_gen_3264_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_LaCe2HoSb4_gen_10888_relaxed__1_relaxed.cif,-0.00018296391,-0.0760109618391175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCe2HoSb4_gen_10888_relaxed__1_relaxed.cif,-1.1777681,LaCe2HoSb4_gen_10888_relaxed__1,5.25,2.384848003542364
CrystalLLM-no-sg,formula_Li2La2Tl_gen_11627_relaxed__1_relaxed.cif,-0.00044846162,-3.4484298147989048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2La2Tl_gen_11627_relaxed__1_relaxed.cif,-0.12147489,Li2La2Tl_gen_11627_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_LaTb5Te8_gen_3549_relaxed__1_relaxed.cif,-0.0002680719,-1.432954004975343e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb5Te8_gen_3549_relaxed__1_relaxed.cif,-1.4384754,LaTb5Te8_gen_3549_relaxed__1,5.333333333333333,4.268749491621899
CrystalLLM-no-sg,formula_LiCaAlZn2_gen_5597_relaxed__1_relaxed.cif,-0.002226863,-3.7104475230448086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCaAlZn2_gen_5597_relaxed__1_relaxed.cif,0.26411155,LiCaAlZn2_gen_5597_relaxed__1,3.6,2.332380757938121
CrystalLLM-no-sg,formula_LaPrSm4_gen_11228_relaxed__1_relaxed.cif,-0.00072298944,-2.287976779535008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrSm4_gen_11228_relaxed__1_relaxed.cif,1.4393165,LaPrSm4_gen_11228_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Li3TlAu2_gen_73_relaxed__1_relaxed.cif,-0.0019663572,-5.5443368221080695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3TlAu2_gen_73_relaxed__1_relaxed.cif,-0.44285676,Li3TlAu2_gen_73_relaxed__1,8.0,2.516611478423583
CrystalLLM-no-sg,formula_LiLa2Cd_gen_8957_relaxed__1_relaxed.cif,-0.0015994273,5.808657453803991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2Cd_gen_8957_relaxed__1_relaxed.cif,-0.13583505,LiLa2Cd_gen_8957_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Li2Sm_gen_3325_relaxed__1_relaxed.cif,-0.0029203966,-2.6589942338461494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Sm_gen_3325_relaxed__1_relaxed.cif,0.26180375,Li2Sm_gen_3325_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Li5Pr2Cd5_gen_3546_relaxed__1_relaxed.cif,-0.0040699616,-2.2458130392009235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Pr2Cd5_gen_3546_relaxed__1_relaxed.cif,-0.17015366,Li5Pr2Cd5_gen_3546_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_LaNdReN4_gen_8160_relaxed__1_relaxed.cif,-0.0001408942,-8.805936365576303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdReN4_gen_8160_relaxed__1_relaxed.cif,-0.3843832,LaNdReN4_gen_8160_relaxed__1,6.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_Li2PdPb_gen_9416_relaxed__1_relaxed.cif,0.00022194907,-2.371853189824309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2PdPb_gen_9416_relaxed__1_relaxed.cif,-0.059489712,Li2PdPb_gen_9416_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_LaSi2HgAu4_gen_9193_relaxed__1_relaxed.cif,0.001111798,-110.47795875852746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSi2HgAu4_gen_9193_relaxed__1_relaxed.cif,-0.47506618,LaSi2HgAu4_gen_9193_relaxed__1,3.909090909090909,3.728381209892705
CrystalLLM-no-sg,formula_LiCeI4_gen_8124_relaxed__1_relaxed.cif,0.99977505,-4.554132398297136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeI4_gen_8124_relaxed__1_relaxed.cif,-1.4395342,LiCeI4_gen_8124_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_LaGdN2_gen_164_relaxed__1_relaxed.cif,-0.0010971054,-4.329911390288252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaGdN2_gen_164_relaxed__1_relaxed.cif,-1.6232035,LaGdN2_gen_164_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li2AlPd_gen_6972_relaxed__1_relaxed.cif,-0.0027272105,-2.0734890816590315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AlPd_gen_6972_relaxed__1_relaxed.cif,-0.4766159,Li2AlPd_gen_6972_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_LaNd2ErSb4_gen_3128_relaxed__1_relaxed.cif,-0.0008581951,-6.490286602816117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd2ErSb4_gen_3128_relaxed__1_relaxed.cif,-0.9203322,LaNd2ErSb4_gen_3128_relaxed__1,5.2,2.6758176320519302
CrystalLLM-no-sg,formula_La6In5Ge3Bi2_gen_10495_relaxed__1_relaxed.cif,0.00023729354,-0.9831853521167698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6In5Ge3Bi2_gen_10495_relaxed__1_relaxed.cif,-0.48670775,La6In5Ge3Bi2_gen_10495_relaxed__1,4.0,3.3166247903554
CrystalLLM-no-sg,formula_Li2PrMgIn2_gen_3483_relaxed__1_relaxed.cif,-0.0017157495,8.45199192169005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2PrMgIn2_gen_3483_relaxed__1_relaxed.cif,-0.32484472,Li2PrMgIn2_gen_3483_relaxed__1,8.0,2.516611478423583
CrystalLLM-no-sg,formula_LaCN2_gen_2614_relaxed__1_relaxed.cif,-0.0003682226,-3.064279450481039e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCN2_gen_2614_relaxed__1_relaxed.cif,-1.0341169,LaCN2_gen_2614_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_LaAl2Ni3_gen_11583_relaxed__1_relaxed.cif,-0.0008397214,-1.2499139672557171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAl2Ni3_gen_11583_relaxed__1_relaxed.cif,-0.5725321,LaAl2Ni3_gen_11583_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_LaSmTmZn_gen_10060_relaxed__1_relaxed.cif,-0.00032252818,-2.093681117630956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSmTmZn_gen_10060_relaxed__1_relaxed.cif,1.1878678,LaSmTmZn_gen_10060_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LiHoTlCl6_gen_6695_relaxed__1_relaxed.cif,0.9976773,-0.2853622567145678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHoTlCl6_gen_6695_relaxed__1_relaxed.cif,-1.9497688,LiHoTlCl6_gen_6695_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_LaTmAgRu_gen_3432_relaxed__1_relaxed.cif,-0.001463905,-2.956639457462149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTmAgRu_gen_3432_relaxed__1_relaxed.cif,0.72591233,LaTmAgRu_gen_3432_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li3Cd5Pd11_gen_5172_relaxed__1_relaxed.cif,-0.0004244186,-1.1776481226238489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Cd5Pd11_gen_5172_relaxed__1_relaxed.cif,-0.40964466,Li3Cd5Pd11_gen_5172_relaxed__1,6.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Li5Pb2_gen_786_relaxed__1_relaxed.cif,-0.0015975386,-0.6028508010801018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Pb2_gen_786_relaxed__1_relaxed.cif,-0.35560203,Li5Pb2_gen_786_relaxed__1,7.714285714285714,0.6998542122237652
CrystalLLM-no-sg,formula_Li5(ErPb2)2_gen_6411_relaxed__1_relaxed.cif,-0.00049678236,-0.9343886187500898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5(ErPb2)2_gen_6411_relaxed__1_relaxed.cif,-0.39052016,Li5(ErPb2)2_gen_6411_relaxed__1,7.333333333333333,1.5986105077709065
CrystalLLM-no-sg,formula_Li2AlHg_gen_4165_relaxed__1_relaxed.cif,-0.003508214,-5.851148096376885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AlHg_gen_4165_relaxed__1_relaxed.cif,-0.26801443,Li2AlHg_gen_4165_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiHf2Be(PO5)2_gen_2732_relaxed__1_relaxed.cif,0.9994427,-1.320795773194875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHf2Be(PO5)2_gen_2732_relaxed__1_relaxed.cif,-3.2853646,LiHf2Be(PO5)2_gen_2732_relaxed__1,2.25,1.14564392373896
CrystalLLM-no-sg,formula_La6Mn2HC5_gen_6636_relaxed__1_relaxed.cif,-0.0012767017,-2.732858564985689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6Mn2HC5_gen_6636_relaxed__1_relaxed.cif,-0.26884958,La6Mn2HC5_gen_6636_relaxed__1,2.4285714285714284,0.9035079029052513
CrystalLLM-no-sg,formula_Li2Zn2GaAg2_gen_7712_relaxed__1_relaxed.cif,-0.0016987398,-1.025619858259914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Zn2GaAg2_gen_7712_relaxed__1_relaxed.cif,-0.22844955,Li2Zn2GaAg2_gen_7712_relaxed__1,6.857142857142857,1.4568627181693672
CrystalLLM-no-sg,formula_LiCe2HfP4_gen_11603_relaxed__1_relaxed.cif,0.0003401041,-5.853299580495814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCe2HfP4_gen_11603_relaxed__1_relaxed.cif,-1.1862172,LiCe2HfP4_gen_11603_relaxed__1,3.0,2.5
CrystalLLM-no-sg,formula_LiHoErRh_gen_953_relaxed__1_relaxed.cif,-0.0016616061,-3.3084543405256315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHoErRh_gen_953_relaxed__1_relaxed.cif,-0.38763905,LiHoErRh_gen_953_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiCeSn2_gen_5799_relaxed__1_relaxed.cif,0.00096149,-1.6901068044643528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCeSn2_gen_5799_relaxed__1_relaxed.cif,-0.25093508,LiCeSn2_gen_5799_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_LiLa2SmS5_gen_9651_relaxed__1_relaxed.cif,0.999756,-0.5308855225009149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLa2SmS5_gen_9651_relaxed__1_relaxed.cif,-1.8903922,LiLa2SmS5_gen_9651_relaxed__1,2.5,1.5811388300841898
CrystalLLM-no-sg,formula_Li2CaAgF8_gen_10689_relaxed__1_relaxed.cif,1.0013452,-0.2559759677480654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaAgF8_gen_10689_relaxed__1_relaxed.cif,-2.590427,Li2CaAgF8_gen_10689_relaxed__1,3.0,1.4719601443879744
CrystalLLM-no-sg,formula_LiDyErIn_gen_1070_relaxed__1_relaxed.cif,-0.0018664747,-2.762446965301396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiDyErIn_gen_1070_relaxed__1_relaxed.cif,0.6692803,LiDyErIn_gen_1070_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LaSm(DyP2)2_gen_4589_relaxed__1_relaxed.cif,-0.0024736524,-5.817962755356277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm(DyP2)2_gen_4589_relaxed__1_relaxed.cif,0.19603261,LaSm(DyP2)2_gen_4589_relaxed__1,3.7142857142857144,1.577908716741037
CrystalLLM-no-sg,formula_La6Ru2AuI3_gen_5807_relaxed__1_relaxed.cif,0.0007434301,-0.7053063631269981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6Ru2AuI3_gen_5807_relaxed__1_relaxed.cif,-0.8102449,La6Ru2AuI3_gen_5807_relaxed__1,3.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_Li2HgPb2_gen_8560_relaxed__1_relaxed.cif,-0.0037437454,-1.5575745717210776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2HgPb2_gen_8560_relaxed__1_relaxed.cif,-0.20523983,Li2HgPb2_gen_8560_relaxed__1,8.0,3.03315017762062
CrystalLLM-no-sg,formula_LaSm3Sb4_gen_467_relaxed__1_relaxed.cif,-0.0011418015,3.71414162463388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm3Sb4_gen_467_relaxed__1_relaxed.cif,-0.83812046,LaSm3Sb4_gen_467_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_LiCu2_gen_7341_relaxed__1_relaxed.cif,-0.00050420314,-2.530542275181203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCu2_gen_7341_relaxed__1_relaxed.cif,-0.025150761,LiCu2_gen_7341_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_LaCeMgAl_gen_3461_relaxed__1_relaxed.cif,3.9022416e-05,-2.657199274965036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaCeMgAl_gen_3461_relaxed__1_relaxed.cif,0.5159099,LaCeMgAl_gen_3461_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_LaDy2PbO4_gen_10250_relaxed__1_relaxed.cif,-0.000509128,-7.241839949533256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaDy2PbO4_gen_10250_relaxed__1_relaxed.cif,-2.8242967,LaDy2PbO4_gen_10250_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LaNdPdAu_gen_3831_relaxed__1_relaxed.cif,0.0005358122,-1.9385908928292408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdPdAu_gen_3831_relaxed__1_relaxed.cif,-0.7311506,LaNdPdAu_gen_3831_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Li2PrCd4_gen_9188_relaxed__1_relaxed.cif,-0.0030910224,-0.6811570735548915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2PrCd4_gen_9188_relaxed__1_relaxed.cif,-0.24084911,Li2PrCd4_gen_9188_relaxed__1,9.333333333333334,0.6666666666666666
CrystalLLM-no-sg,formula_Li3MnSn3Se8_gen_7848_relaxed__1_relaxed.cif,1.0023369,-2.045704425400362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3MnSn3Se8_gen_7848_relaxed__1_relaxed.cif,-0.759923,Li3MnSn3Se8_gen_7848_relaxed__1,3.625,2.057759704144291
CrystalLLM-no-sg,formula_LiCuBr4_gen_6145_relaxed__1_relaxed.cif,1.0039942,-2.056714369072864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCuBr4_gen_6145_relaxed__1_relaxed.cif,-0.97525656,LiCuBr4_gen_6145_relaxed__1,3.3333333333333335,2.0548046676563256
CrystalLLM-no-sg,formula_Li2CaCu2Ni_gen_5273_relaxed__1_relaxed.cif,0.00037555397,-2.6783657753138868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaCu2Ni_gen_5273_relaxed__1_relaxed.cif,-0.09479373,Li2CaCu2Ni_gen_5273_relaxed__1,4.833333333333333,2.1147629234082532
CrystalLLM-no-sg,formula_Li2GeAs_gen_2905_relaxed__1_relaxed.cif,-0.00087855756,-3.688869330576932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2GeAs_gen_2905_relaxed__1_relaxed.cif,-0.23136836,Li2GeAs_gen_2905_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_Li2CO3_gen_8306_relaxed__1_relaxed.cif,-0.0010639131,-0.0185465508294073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CO3_gen_8306_relaxed__1_relaxed.cif,-1.8522518,Li2CO3_gen_8306_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_LaNd2PbN_gen_5768_relaxed__1_relaxed.cif,-0.000856407,-6.597944623499645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd2PbN_gen_5768_relaxed__1_relaxed.cif,0.017953232,LaNd2PbN_gen_5768_relaxed__1,6.0,3.03315017762062
CrystalLLM-no-sg,formula_Li3Cd2InSn4_gen_6804_relaxed__1_relaxed.cif,-0.0002764389,-1.2719362874182725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Cd2InSn4_gen_6804_relaxed__1_relaxed.cif,-0.081568226,Li3Cd2InSn4_gen_6804_relaxed__1,6.444444444444445,2.006163342807532
CrystalLLM-no-sg,formula_La6Ir2OsCl3_gen_409_relaxed__1_relaxed.cif,0.00054705143,-1.519280262535116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La6Ir2OsCl3_gen_409_relaxed__1_relaxed.cif,-1.3695962,La6Ir2OsCl3_gen_409_relaxed__1,4.333333333333333,1.8408935028645437
CrystalLLM-no-sg,formula_Li3Ho5ErIn11_gen_10731_relaxed__1_relaxed.cif,-0.0014290363,-2.1849933987740786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ho5ErIn11_gen_10731_relaxed__1_relaxed.cif,-0.37129873,Li3Ho5ErIn11_gen_10731_relaxed__1,4.916666666666667,1.3202482931462383
CrystalLLM-no-sg,formula_Li2Cd6AgPd6_gen_3511_relaxed__1_relaxed.cif,-0.0010344759,-1.864208635236072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Cd6AgPd6_gen_3511_relaxed__1_relaxed.cif,-0.36598045,Li2Cd6AgPd6_gen_3511_relaxed__1,7.142857142857143,1.5971914124998496
CrystalLLM-no-sg,formula_LiCuBiO3_gen_3764_relaxed__1_relaxed.cif,1.0001746,-0.1090100837416239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCuBiO3_gen_3764_relaxed__1_relaxed.cif,-1.3370811,LiCuBiO3_gen_3764_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Li2HoSb_gen_7403_relaxed__1_relaxed.cif,-0.002026286,-2.6622654644561394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2HoSb_gen_7403_relaxed__1_relaxed.cif,-0.35215205,Li2HoSb_gen_7403_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_LaZnNi_gen_8945_relaxed__1_relaxed.cif,-0.0010769367,-0.8605045237600778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaZnNi_gen_8945_relaxed__1_relaxed.cif,-0.39050978,LaZnNi_gen_8945_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_LaPrYAl_gen_2841_relaxed__1_relaxed.cif,-0.00032315776,-1.4475258459283395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPrYAl_gen_2841_relaxed__1_relaxed.cif,-0.0043183714,LaPrYAl_gen_2841_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LaSmCu_gen_6027_relaxed__1_relaxed.cif,-0.00041840598,-0.7867565801489613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSmCu_gen_6027_relaxed__1_relaxed.cif,-0.11723669,LaSmCu_gen_6027_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Li9FeO7_gen_1225_relaxed__1_relaxed.cif,0.9986315,-0.1322292163186459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li9FeO7_gen_1225_relaxed__1_relaxed.cif,-1.8181728,Li9FeO7_gen_1225_relaxed__1,3.411764705882353,1.610948698544606
CrystalLLM-no-sg,formula_LaEuSn2_gen_7817_relaxed__1_relaxed.cif,-0.00018330663,-1.212262140006521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaEuSn2_gen_7817_relaxed__1_relaxed.cif,-0.7498604,LaEuSn2_gen_7817_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_LiLaHRh2_gen_2427_relaxed__1_relaxed.cif,-0.000601355,-26.27138293314417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiLaHRh2_gen_2427_relaxed__1_relaxed.cif,-0.3364615,LiLaHRh2_gen_2427_relaxed__1,4.0,4.0
CrystalLLM-no-sg,formula_LaPr2_gen_7136_relaxed__1_relaxed.cif,-0.00030570477,-1.257592757323611e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr2_gen_7136_relaxed__1_relaxed.cif,0.016736895,LaPr2_gen_7136_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li(Ca4Cd)2_gen_3226_relaxed__1_relaxed.cif,-0.0023441128,-4.102765588180353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(Ca4Cd)2_gen_3226_relaxed__1_relaxed.cif,-0.058516994,Li(Ca4Cd)2_gen_3226_relaxed__1,2.6666666666666665,2.211083193570267
CrystalLLM-no-sg,formula_LiCd2Ga_gen_4394_relaxed__1_relaxed.cif,-0.003255017,-8.859489773732933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCd2Ga_gen_4394_relaxed__1_relaxed.cif,-0.21354222,LiCd2Ga_gen_4394_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li(BeSi)2_gen_288_relaxed__1_relaxed.cif,-0.0018251762,-4.881450286640872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(BeSi)2_gen_288_relaxed__1_relaxed.cif,0.00871475,Li(BeSi)2_gen_288_relaxed__1,5.6,1.3564659966250536
CrystalLLM-no-sg,formula_LaNdCoI_gen_6357_relaxed__1_relaxed.cif,0.00079961494,-0.7380115016998793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdCoI_gen_6357_relaxed__1_relaxed.cif,-0.8734473,LaNdCoI_gen_6357_relaxed__1,3.2,2.0396078054371136
CrystalLLM-no-sg,formula_La8S7O5_gen_5691_relaxed__1_relaxed.cif,0.010015853,-7.602268785960013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8S7O5_gen_5691_relaxed__1_relaxed.cif,-2.4851723,La8S7O5_gen_5691_relaxed__1,2.8,2.85657137141714
CrystalLLM-no-sg,formula_Li8Sb4Rh7Pb_gen_6464_relaxed__1_relaxed.cif,-0.0013022125,-0.8114814495604117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li8Sb4Rh7Pb_gen_6464_relaxed__1_relaxed.cif,-0.5273366,Li8Sb4Rh7Pb_gen_6464_relaxed__1,4.764705882352941,2.0444879055273844
CrystalLLM-no-sg,formula_LaNdFe_gen_4193_relaxed__1_relaxed.cif,-0.00081600994,-2.394220136561509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNdFe_gen_4193_relaxed__1_relaxed.cif,0.13676769,LaNdFe_gen_4193_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LaTm3Sc5_gen_2721_relaxed__1_relaxed.cif,-0.00085585937,-2.920884270356335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTm3Sc5_gen_2721_relaxed__1_relaxed.cif,0.109220505,LaTm3Sc5_gen_2721_relaxed__1,4.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_LaTlH_gen_303_relaxed__1_relaxed.cif,-0.00039651245,-13.127338049249056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTlH_gen_303_relaxed__1_relaxed.cif,-0.4882653,LaTlH_gen_303_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiEu2_gen_3154_relaxed__1_relaxed.cif,-0.0033667795,-0.7690831850660939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiEu2_gen_3154_relaxed__1_relaxed.cif,-0.63212425,LiEu2_gen_3154_relaxed__1,6.333333333333333,4.027681991198191
CrystalLLM-no-sg,formula_Li5Ir2AuN2_gen_2096_relaxed__1_relaxed.cif,-0.001834102,-1.8993980665415684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Ir2AuN2_gen_2096_relaxed__1_relaxed.cif,-0.34303144,Li5Ir2AuN2_gen_2096_relaxed__1,3.2,2.039607805437114
CrystalLLM-no-sg,formula_La8Ga3RhBr4_gen_9154_relaxed__1_relaxed.cif,-0.000300318,-1.1145830368325213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8Ga3RhBr4_gen_9154_relaxed__1_relaxed.cif,-1.2752264,La8Ga3RhBr4_gen_9154_relaxed__1,2.4444444444444446,0.49690399499995325
CrystalLLM-no-sg,formula_Li2CaPrHg2_gen_5566_relaxed__1_relaxed.cif,-0.0032998212,-5.440029229878128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaPrHg2_gen_5566_relaxed__1_relaxed.cif,-0.39693397,Li2CaPrHg2_gen_5566_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_LaTbZnIn_gen_3688_relaxed__1_relaxed.cif,-0.0008227788,-2.371591416233066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbZnIn_gen_3688_relaxed__1_relaxed.cif,1.126809,LaTbZnIn_gen_3688_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Li3SbCl8_gen_1852_relaxed__1_relaxed.cif,0.9975467,-3.3386774686598044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3SbCl8_gen_1852_relaxed__1_relaxed.cif,-1.6885533,Li3SbCl8_gen_1852_relaxed__1,4.75,1.984313483298443
CrystalLLM-no-sg,formula_La8MnSn2_gen_2503_relaxed__1_relaxed.cif,-3.100559e-05,-2.141153655637877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8MnSn2_gen_2503_relaxed__1_relaxed.cif,-0.06746131,La8MnSn2_gen_2503_relaxed__1,2.5454545454545454,3.0559520570857477
CrystalLLM-no-sg,formula_LaSm2HoP4_gen_746_relaxed__1_relaxed.cif,0.00029902533,-1.906844098463968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm2HoP4_gen_746_relaxed__1_relaxed.cif,-1.2486756,LaSm2HoP4_gen_746_relaxed__1,4.75,3.799671038392666
CrystalLLM-no-sg,formula_Li3YAu8_gen_8250_relaxed__1_relaxed.cif,-0.0014234409,-6.200866812680538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3YAu8_gen_8250_relaxed__1_relaxed.cif,-0.4500706,Li3YAu8_gen_8250_relaxed__1,5.142857142857143,1.9219462924391018
CrystalLLM-no-sg,formula_LaH6Ru_gen_10138_relaxed__1_relaxed.cif,-0.0027516931,-28.68175389665548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaH6Ru_gen_10138_relaxed__1_relaxed.cif,-0.05002977,LaH6Ru_gen_10138_relaxed__1,5.142857142857143,7.698396334461418
CrystalLLM-no-sg,formula_LiAgHg_gen_168_relaxed__1_relaxed.cif,-0.00074448436,-2.979959697349215e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAgHg_gen_168_relaxed__1_relaxed.cif,-0.23387532,LiAgHg_gen_168_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_LaTb4_gen_915_relaxed__1_relaxed.cif,-0.0005158968,-0.0377829894695131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb4_gen_915_relaxed__1_relaxed.cif,0.028578728,LaTb4_gen_915_relaxed__1,11.2,0.9797958971132713
CrystalLLM-no-sg,formula_Li4AsP_gen_9536_relaxed__1_relaxed.cif,0.9976753,-4.253913229988562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4AsP_gen_9536_relaxed__1_relaxed.cif,-0.58946073,Li4AsP_gen_9536_relaxed__1,4.666666666666667,2.6874192494328497
CrystalLLM-no-sg,formula_LaAgSn_gen_2815_relaxed__1_relaxed.cif,7.659197e-06,-1.230437921807498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaAgSn_gen_2815_relaxed__1_relaxed.cif,-0.637669,LaAgSn_gen_2815_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Li2TlAg_gen_8607_relaxed__1_relaxed.cif,-0.0022924617,-4.245602007470692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2TlAg_gen_8607_relaxed__1_relaxed.cif,-0.22847368,Li2TlAg_gen_8607_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_LaPr2Tm_gen_5616_relaxed__1_relaxed.cif,-0.0009455718,-7.347473326840208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaPr2Tm_gen_5616_relaxed__1_relaxed.cif,0.014993146,LaPr2Tm_gen_5616_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Li6PdO2_gen_4999_relaxed__1_relaxed.cif,-0.0054363683,-7.539546097658922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li6PdO2_gen_4999_relaxed__1_relaxed.cif,-1.4296917,Li6PdO2_gen_4999_relaxed__1,3.7142857142857144,2.1189138534559038
CrystalLLM-no-sg,formula_LaTbPrDyHo2_gen_3385_relaxed__1_relaxed.cif,-0.00080720335,-0.9692679266470832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbPrDyHo2_gen_3385_relaxed__1_relaxed.cif,-0.27037534,LaTbPrDyHo2_gen_3385_relaxed__1,5.5,1.8027756377319946
CrystalLLM-no-sg,formula_Li2Nd2Hg3_gen_247_relaxed__1_relaxed.cif,-0.0020645335,-0.5152221182906042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Nd2Hg3_gen_247_relaxed__1_relaxed.cif,-0.40984416,Li2Nd2Hg3_gen_247_relaxed__1,7.714285714285714,0.6998542122237652
CrystalLLM-no-sg,formula_LiCdGaSn_gen_4822_relaxed__1_relaxed.cif,0.00097378343,-1.2184606774514075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCdGaSn_gen_4822_relaxed__1_relaxed.cif,-0.17006269,LiCdGaSn_gen_4822_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Li5Ce2TmSe8_gen_10212_relaxed__1_relaxed.cif,0.0007657036,-10.536705966795404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li5Ce2TmSe8_gen_10212_relaxed__1_relaxed.cif,-1.5806904,Li5Ce2TmSe8_gen_10212_relaxed__1,2.0,0.6666666666666666
CrystalLLM-no-sg,formula_Li2AgPt_gen_3149_relaxed__1_relaxed.cif,-0.002198778,-7.074439106477755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2AgPt_gen_3149_relaxed__1_relaxed.cif,-0.39598316,Li2AgPt_gen_3149_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiCa2Ga9_gen_9567_relaxed__1_relaxed.cif,-0.002254855,-0.1410323681093946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCa2Ga9_gen_9567_relaxed__1_relaxed.cif,-0.3841681,LiCa2Ga9_gen_9567_relaxed__1,8.8,2.7129319932501073
CrystalLLM-no-sg,formula_Li3FeH6_gen_5848_relaxed__1_relaxed.cif,-0.0003170669,-13.912926932334909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3FeH6_gen_5848_relaxed__1_relaxed.cif,-0.21791881,Li3FeH6_gen_5848_relaxed__1,3.6,3.2310988842807027
CrystalLLM-no-sg,formula_Li3Hf2ZrN6_gen_6361_relaxed__1_relaxed.cif,0.046306364,-1.573630665908516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Hf2ZrN6_gen_6361_relaxed__1_relaxed.cif,-1.3835632,Li3Hf2ZrN6_gen_6361_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li2O_gen_6717_relaxed__1_relaxed.cif,-0.0049283653,-3.062713315943246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2O_gen_6717_relaxed__1_relaxed.cif,-1.8738399,Li2O_gen_6717_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LaSc2Au_gen_8844_relaxed__1_relaxed.cif,-0.0007404834,-2.4148595368543697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSc2Au_gen_8844_relaxed__1_relaxed.cif,-0.24593922,LaSc2Au_gen_8844_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Li2MgHg3_gen_5517_relaxed__1_relaxed.cif,-0.0022174865,-8.105247923960969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2MgHg3_gen_5517_relaxed__1_relaxed.cif,-0.32018924,Li2MgHg3_gen_5517_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Li3GaCu2_gen_10959_relaxed__1_relaxed.cif,0.0010877326,-6.339252159610682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3GaCu2_gen_10959_relaxed__1_relaxed.cif,-0.110125095,Li3GaCu2_gen_10959_relaxed__1,10.0,2.23606797749979
CrystalLLM-no-sg,formula_LiCo_gen_309_relaxed__1_relaxed.cif,-0.0013606995,-3.286425571259988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiCo_gen_309_relaxed__1_relaxed.cif,0.09204787,LiCo_gen_309_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_LiAlIn_gen_10616_relaxed__1_relaxed.cif,-0.0019509755,-1.0126909151983765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAlIn_gen_10616_relaxed__1_relaxed.cif,-0.20481423,LiAlIn_gen_10616_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiHg2Pd_gen_3345_relaxed__1_relaxed.cif,-0.0018462762,-4.032987592594602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHg2Pd_gen_3345_relaxed__1_relaxed.cif,-0.14346832,LiHg2Pd_gen_3345_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_Li2LaGa_gen_2110_relaxed__1_relaxed.cif,-0.0016676001,-1.812931583044329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2LaGa_gen_2110_relaxed__1_relaxed.cif,-0.25863183,Li2LaGa_gen_2110_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_Li(AlCu)2_gen_4355_relaxed__1_relaxed.cif,-0.00013230368,-3.631976769144044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li(AlCu)2_gen_4355_relaxed__1_relaxed.cif,-0.19664541,Li(AlCu)2_gen_4355_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_Li3Ca2_gen_7058_relaxed__1_relaxed.cif,-0.0033197775,-0.0696856223368818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Ca2_gen_7058_relaxed__1_relaxed.cif,0.0015839189,Li3Ca2_gen_7058_relaxed__1,6.4,3.1368774282716245
CrystalLLM-no-sg,formula_LaNd6Dy3Ho2_gen_11921_relaxed__1_relaxed.cif,-0.0005150661,-3.428070019798963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaNd6Dy3Ho2_gen_11921_relaxed__1_relaxed.cif,0.12353721,LaNd6Dy3Ho2_gen_11921_relaxed__1,4.666666666666667,0.9428090415820635
CrystalLLM-no-sg,formula_Li2Ga3Sn_gen_2725_relaxed__1_relaxed.cif,0.0001751408,-1.9410024569565183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Ga3Sn_gen_2725_relaxed__1_relaxed.cif,-0.27739277,Li2Ga3Sn_gen_2725_relaxed__1,6.0,4.546060565661952
CrystalLLM-no-sg,formula_Li3PbAu_gen_6071_relaxed__1_relaxed.cif,-0.0006659776,-1.4190761250012522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3PbAu_gen_6071_relaxed__1_relaxed.cif,-0.39369637,Li3PbAu_gen_6071_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_LaTbSe2_gen_3037_relaxed__1_relaxed.cif,0.0012682676,-4.2316798257586726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTbSe2_gen_3037_relaxed__1_relaxed.cif,-1.8190491,LaTbSe2_gen_3037_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_La8As3Se4Br_gen_4049_relaxed__1_relaxed.cif,0.5888344,-0.4598107019087036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_La8As3Se4Br_gen_4049_relaxed__1_relaxed.cif,-2.0356998,La8As3Se4Br_gen_4049_relaxed__1,4.818181818181818,1.465865045145191
CrystalLLM-no-sg,formula_Li4Ni3Sn10_gen_4507_relaxed__1_relaxed.cif,0.0012841374,5.168767098653871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li4Ni3Sn10_gen_4507_relaxed__1_relaxed.cif,-0.28809547,Li4Ni3Sn10_gen_4507_relaxed__1,7.3,1.9
CrystalLLM-no-sg,formula_Li2CaMgIn2_gen_3672_relaxed__1_relaxed.cif,-0.0017812029,-3.3393104087191774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaMgIn2_gen_3672_relaxed__1_relaxed.cif,-0.11353113,Li2CaMgIn2_gen_3672_relaxed__1,5.333333333333333,1.49071198499986
CrystalLLM-no-sg,formula_Li2Ho2HfSe6_gen_8865_relaxed__1_relaxed.cif,-0.0009841025,-1.5527346403487043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2Ho2HfSe6_gen_8865_relaxed__1_relaxed.cif,-0.15151942,Li2Ho2HfSe6_gen_8865_relaxed__1,2.3333333333333335,1.1055415967851334
CrystalLLM-no-sg,formula_LaY2Pd_gen_8129_relaxed__1_relaxed.cif,-0.0007355213,-3.218382911833157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaY2Pd_gen_8129_relaxed__1_relaxed.cif,0.49261442,LaY2Pd_gen_8129_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_LaSBr_gen_9222_relaxed__1_relaxed.cif,0.00054065883,-3.427063723009317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSBr_gen_9222_relaxed__1_relaxed.cif,-1.6214521,LaSBr_gen_9222_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Li2CaScAu2_gen_10385_relaxed__1_relaxed.cif,-0.0017282441,-2.925446706265316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2CaScAu2_gen_10385_relaxed__1_relaxed.cif,-0.5730221,Li2CaScAu2_gen_10385_relaxed__1,6.666666666666667,2.211083193570267
CrystalLLM-no-sg,formula_LiHg2_gen_2423_relaxed__1_relaxed.cif,-0.004285641,-5.454087989021672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiHg2_gen_2423_relaxed__1_relaxed.cif,-0.263094,LiHg2_gen_2423_relaxed__1,8.666666666666666,0.4714045207910317
CrystalLLM-no-sg,formula_Li3Si(BO2)5_gen_6348_relaxed__1_relaxed.cif,0.99923885,-1.2006633126931752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3Si(BO2)5_gen_6348_relaxed__1_relaxed.cif,-2.2385862,Li3Si(BO2)5_gen_6348_relaxed__1,2.111111111111111,1.048220125784067
CrystalLLM-no-sg,formula_LaSm5Ru2_gen_2293_relaxed__1_relaxed.cif,-0.00080507994,-2.4493891801588763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaSm5Ru2_gen_2293_relaxed__1_relaxed.cif,-0.198841,LaSm5Ru2_gen_2293_relaxed__1,5.125,4.044672421840859
CrystalLLM-no-sg,formula_Li9LaPd6_gen_382_relaxed__1_relaxed.cif,-0.000941325,-2.350427718286024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li9LaPd6_gen_382_relaxed__1_relaxed.cif,-0.5053265,Li9LaPd6_gen_382_relaxed__1,6.333333333333333,2.8674417556808756
CrystalLLM-no-sg,formula_LaTb_gen_11243_relaxed__1_relaxed.cif,-0.0002475828,-1.8139175047484108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaTb_gen_11243_relaxed__1_relaxed.cif,0.58298206,LaTb_gen_11243_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_LaErAl2_gen_7121_relaxed__1_relaxed.cif,8.9716166e-05,-2.5947973450886668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaErAl2_gen_7121_relaxed__1_relaxed.cif,0.02919653,LaErAl2_gen_7121_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Li10Mg4AlSi_gen_7772_relaxed__1_relaxed.cif,-0.0011700504,-2.3504624809683867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li10Mg4AlSi_gen_7772_relaxed__1_relaxed.cif,-0.18689875,Li10Mg4AlSi_gen_7772_relaxed__1,5.9,2.0712315177207983
CrystalLLM-no-sg,formula_LaFeH2_gen_10832_relaxed__1_relaxed.cif,-0.0010097362,-27.587557693021008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LaFeH2_gen_10832_relaxed__1_relaxed.cif,-0.11561234,LaFeH2_gen_10832_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Li3S5_gen_8414_relaxed__1_relaxed.cif,1.0008554,-2.281486332257215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li3S5_gen_8414_relaxed__1_relaxed.cif,-1.0533177,Li3S5_gen_8414_relaxed__1,2.625,1.2183492931011204
CrystalLLM-no-sg,formula_Li2H2RhO4_gen_1286_relaxed__1_relaxed.cif,-0.00097407773,-50.0151146946994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_Li2H2RhO4_gen_1286_relaxed__1_relaxed.cif,-0.8947308,Li2H2RhO4_gen_1286_relaxed__1,2.857142857142857,0.8329931278350429
CrystalLLM-no-sg,formula_LiAl_gen_5826_relaxed__1_relaxed.cif,-0.0026117638,-1.6736421891953048e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu1_part2/formula_LiAl_gen_5826_relaxed__1_relaxed.cif,-0.19469585,LiAl_gen_5826_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbY2(ScAs2)3_gen_285_relaxed__1_relaxed.cif,-0.0018304437,-2.4749496552319488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY2(ScAs2)3_gen_285_relaxed__1_relaxed.cif,-1.0985178,TbY2(ScAs2)3_gen_285_relaxed__1,3.6363636363636362,1.431637795274875
CrystalLLM-no-sg,formula_TiHgS2_gen_2661_relaxed__1_relaxed.cif,0.00071820617,-4.016674497726687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiHgS2_gen_2661_relaxed__1_relaxed.cif,-0.8326913,TiHgS2_gen_2661_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb2FeN4_gen_9107_relaxed__1_relaxed.cif,-0.0020721108,-7.003510886687635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2FeN4_gen_9107_relaxed__1_relaxed.cif,-0.2344796,Tb2FeN4_gen_9107_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_TbTmAsS_gen_1765_relaxed__1_relaxed.cif,0.9926735,-8.757491020278942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmAsS_gen_1765_relaxed__1_relaxed.cif,-1.8775296,TbTmAsS_gen_1765_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tl4Cd3Bi_gen_3157_relaxed__1_relaxed.cif,-0.0029249191,-1.2234855351115812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4Cd3Bi_gen_3157_relaxed__1_relaxed.cif,0.012332886,Tl4Cd3Bi_gen_3157_relaxed__1,7.142857142857143,2.0303814862216996
CrystalLLM-no-sg,formula_TlIn2_gen_10628_relaxed__1_relaxed.cif,-0.0007811785,-0.5893269611424913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlIn2_gen_10628_relaxed__1_relaxed.cif,0.01429373,TlIn2_gen_10628_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb2PrAlPd4_gen_6527_relaxed__1_relaxed.cif,-0.00096032396,-5.177068591763317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2PrAlPd4_gen_6527_relaxed__1_relaxed.cif,-0.86972153,Tb2PrAlPd4_gen_6527_relaxed__1,9.0,3.0
CrystalLLM-no-sg,formula_TiBeZnPd3_gen_6396_relaxed__1_relaxed.cif,8.937344e-05,-1.1463110748917706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiBeZnPd3_gen_6396_relaxed__1_relaxed.cif,-0.51479435,TiBeZnPd3_gen_6396_relaxed__1,3.6666666666666665,2.357022603955159
CrystalLLM-no-sg,formula_Ti4Be4VCrFe10_gen_6561_relaxed__1_relaxed.cif,6.448105e-05,-2.0212008955111727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti4Be4VCrFe10_gen_6561_relaxed__1_relaxed.cif,-0.07801653,Ti4Be4VCrFe10_gen_6561_relaxed__1,5.555555555555555,2.7532248207475263
CrystalLLM-no-sg,formula_TiVIrRu_gen_10420_relaxed__1_relaxed.cif,-0.0014113523,-4.189371671607588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiVIrRu_gen_10420_relaxed__1_relaxed.cif,-0.47488147,TiVIrRu_gen_10420_relaxed__1,6.5,5.5
CrystalLLM-no-sg,formula_TiNbRe2_gen_8923_relaxed__1_relaxed.cif,0.0002587326,-2.7562744028489253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNbRe2_gen_8923_relaxed__1_relaxed.cif,-0.37316537,TiNbRe2_gen_8923_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tl5(BiSb)2_gen_9322_relaxed__1_relaxed.cif,0.0011461377,-0.4079886692444455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5(BiSb)2_gen_9322_relaxed__1_relaxed.cif,-0.0077378303,Tl5(BiSb)2_gen_9322_relaxed__1,3.7777777777777777,2.779999111821512
CrystalLLM-no-sg,formula_Tb3Cu2Ni_gen_361_relaxed__1_relaxed.cif,-0.0018078163,-0.8123702963778783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Cu2Ni_gen_361_relaxed__1_relaxed.cif,-0.27434698,Tb3Cu2Ni_gen_361_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tl4Sb_gen_1425_relaxed__1_relaxed.cif,4.3071806e-05,-1.3227542566843558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4Sb_gen_1425_relaxed__1_relaxed.cif,0.06990528,Tl4Sb_gen_1425_relaxed__1,3.6,1.3564659966250538
CrystalLLM-no-sg,formula_Tb2NdSm_gen_5409_relaxed__1_relaxed.cif,-0.00034561753,-2.317782282860704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2NdSm_gen_5409_relaxed__1_relaxed.cif,0.78509796,Tb2NdSm_gen_5409_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Tl3In2(HgBi)2_gen_6141_relaxed__1_relaxed.cif,-0.0006493293,-2.4556823648966173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3In2(HgBi)2_gen_6141_relaxed__1_relaxed.cif,-0.0006535351,Tl3In2(HgBi)2_gen_6141_relaxed__1,7.555555555555555,2.7532248207475263
CrystalLLM-no-sg,formula_TlInAu_gen_7411_relaxed__1_relaxed.cif,-0.0004261732,-8.746784422168876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlInAu_gen_7411_relaxed__1_relaxed.cif,-0.12124334,TlInAu_gen_7411_relaxed__1,4.666666666666667,0.4714045207910316
CrystalLLM-no-sg,formula_TbDyLu2_gen_9314_relaxed__1_relaxed.cif,-0.0010349676,-2.389059005560829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyLu2_gen_9314_relaxed__1_relaxed.cif,0.034134388,TbDyLu2_gen_9314_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_TiCrW2_gen_1559_relaxed__1_relaxed.cif,-0.0009695664,-3.644984788223193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCrW2_gen_1559_relaxed__1_relaxed.cif,-0.11316317,TiCrW2_gen_1559_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbPrAgRu_gen_6564_relaxed__1_relaxed.cif,-0.0011714175,-2.73681269198047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPrAgRu_gen_6564_relaxed__1_relaxed.cif,0.26218793,TbPrAgRu_gen_6564_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TiNb2V_gen_7005_relaxed__1_relaxed.cif,0.0006730668,-2.3668872925996776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNb2V_gen_7005_relaxed__1_relaxed.cif,0.018629134,TiNb2V_gen_7005_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_TbErAgRh_gen_7724_relaxed__1_relaxed.cif,-0.00082237273,-2.695532187384857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbErAgRh_gen_7724_relaxed__1_relaxed.cif,0.3833274,TbErAgRh_gen_7724_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb2Dy(ScSb2)3_gen_9638_relaxed__1_relaxed.cif,-0.0011786334,-0.0411414406051974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Dy(ScSb2)3_gen_9638_relaxed__1_relaxed.cif,-1.0583874,Tb2Dy(ScSb2)3_gen_9638_relaxed__1,6.153846153846154,1.4595127662315597
CrystalLLM-no-sg,formula_Tl5Ga(SbS4)2_gen_1312_relaxed__1_relaxed.cif,1.0000368,-1.010545416717441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5Ga(SbS4)2_gen_1312_relaxed__1_relaxed.cif,-0.46953154,Tl5Ga(SbS4)2_gen_1312_relaxed__1,2.125,1.4523687548277813
CrystalLLM-no-sg,formula_Tb3Pr11Y6_gen_10316_relaxed__1_relaxed.cif,-0.0007308945,-0.7249448603949262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Pr11Y6_gen_10316_relaxed__1_relaxed.cif,0.10169247,Tb3Pr11Y6_gen_10316_relaxed__1,4.6,2.2449944320643653
CrystalLLM-no-sg,formula_TbCe2Rh_gen_10486_relaxed__1_relaxed.cif,-0.0005815178,-0.8221472837733584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCe2Rh_gen_10486_relaxed__1_relaxed.cif,-0.3677646,TbCe2Rh_gen_10486_relaxed__1,8.25,2.8613807855648994
CrystalLLM-no-sg,formula_TbNdTm_gen_2990_relaxed__1_relaxed.cif,-0.00048191473,-1.1255756964301384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdTm_gen_2990_relaxed__1_relaxed.cif,0.019998834,TbNdTm_gen_2990_relaxed__1,7.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_Tl2(InPb)5_gen_1789_relaxed__1_relaxed.cif,0.00073069334,-0.8274626223729763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2(InPb)5_gen_1789_relaxed__1_relaxed.cif,0.030402437,Tl2(InPb)5_gen_1789_relaxed__1,8.6,0.66332495807108
CrystalLLM-no-sg,formula_Tl2As_gen_8028_relaxed__1_relaxed.cif,0.00016465783,-1.0769347909341591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2As_gen_8028_relaxed__1_relaxed.cif,0.02116014,Tl2As_gen_8028_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_TbEr2CdPd4_gen_5072_relaxed__1_relaxed.cif,-0.0012681931,-2.30335034231566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEr2CdPd4_gen_5072_relaxed__1_relaxed.cif,-0.38379383,TbEr2CdPd4_gen_5072_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_TbYAg2_gen_7246_relaxed__1_relaxed.cif,9.790063e-06,-3.168454276249961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbYAg2_gen_7246_relaxed__1_relaxed.cif,-0.21184823,TbYAg2_gen_7246_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Tb2HoRu_gen_2517_relaxed__1_relaxed.cif,-0.0010030419,-1.5084861978101298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2HoRu_gen_2517_relaxed__1_relaxed.cif,-0.2490061,Tb2HoRu_gen_2517_relaxed__1,5.0,4.123105625617661
CrystalLLM-no-sg,formula_TlCd2TeCl8_gen_9776_relaxed__1_relaxed.cif,0.9997709,-0.3073150714573209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd2TeCl8_gen_9776_relaxed__1_relaxed.cif,-1.2423059,TlCd2TeCl8_gen_9776_relaxed__1,3.1666666666666665,1.724013405464767
CrystalLLM-no-sg,formula_TbEu2_gen_5433_relaxed__1_relaxed.cif,-0.0013242662,-6.791561921528555e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEu2_gen_5433_relaxed__1_relaxed.cif,0.0196293,TbEu2_gen_5433_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb2ScCo_gen_308_relaxed__1_relaxed.cif,-0.0018731207,-1.971980665428271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ScCo_gen_308_relaxed__1_relaxed.cif,-0.09726833,Tb2ScCo_gen_308_relaxed__1,5.0,4.123105625617661
CrystalLLM-no-sg,formula_Tb2CoPdC_gen_6872_relaxed__1_relaxed.cif,0.00026842207,-4.393868874094649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CoPdC_gen_6872_relaxed__1_relaxed.cif,-0.32948357,Tb2CoPdC_gen_6872_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_TbDy2(Y2Tm)2_gen_8885_relaxed__1_relaxed.cif,-0.000822518,-2.122168436556627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDy2(Y2Tm)2_gen_8885_relaxed__1_relaxed.cif,0.027443111,TbDy2(Y2Tm)2_gen_8885_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_TlAgBr2_gen_4213_relaxed__1_relaxed.cif,1.002099,-1.845439741301513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAgBr2_gen_4213_relaxed__1_relaxed.cif,-0.54149175,TlAgBr2_gen_4213_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb4Sm5Ru_gen_5798_relaxed__1_relaxed.cif,-0.00036359206,-1.566519171511388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Sm5Ru_gen_5798_relaxed__1_relaxed.cif,-0.08656855,Tb4Sm5Ru_gen_5798_relaxed__1,5.4,2.615339366124404
CrystalLLM-no-sg,formula_TbNd(SmTe3)2_gen_2580_relaxed__1_relaxed.cif,0.00027659535,-0.7331964322260454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNd(SmTe3)2_gen_2580_relaxed__1_relaxed.cif,-1.6742374,TbNd(SmTe3)2_gen_2580_relaxed__1,3.2222222222222223,0.7856742013183862
CrystalLLM-no-sg,formula_TbPr3(SmDy)8_gen_3230_relaxed__1_relaxed.cif,-0.0008305125,-0.3071448596721456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPr3(SmDy)8_gen_3230_relaxed__1_relaxed.cif,0.16198951,TbPr3(SmDy)8_gen_3230_relaxed__1,5.6,1.3564659966250536
CrystalLLM-no-sg,formula_Tl2HgPb_gen_2373_relaxed__1_relaxed.cif,3.3564866e-05,-4.425312224593257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2HgPb_gen_2373_relaxed__1_relaxed.cif,-0.0142314285,Tl2HgPb_gen_2373_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl3Hg5_gen_4656_relaxed__1_relaxed.cif,-0.0010646209,-0.2336866379789471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Hg5_gen_4656_relaxed__1_relaxed.cif,-0.0044018924,Tl3Hg5_gen_4656_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ti2CuAg5S8_gen_165_relaxed__1_relaxed.cif,1.0000767,-0.107304185883852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2CuAg5S8_gen_165_relaxed__1_relaxed.cif,-0.8520032,Ti2CuAg5S8_gen_165_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_Tl4Ni2Sn2Se7_gen_2616_relaxed__1_relaxed.cif,0.99970305,-1.4733219491698164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4Ni2Sn2Se7_gen_2616_relaxed__1_relaxed.cif,-0.36800754,Tl4Ni2Sn2Se7_gen_2616_relaxed__1,2.2666666666666666,0.8537498983243799
CrystalLLM-no-sg,formula_Tb2PrNd2In_gen_10521_relaxed__1_relaxed.cif,9.2975795e-05,-1.9474355631652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2PrNd2In_gen_10521_relaxed__1_relaxed.cif,0.6315086,Tb2PrNd2In_gen_10521_relaxed__1,5.0,0.5773502691896257
CrystalLLM-no-sg,formula_Tl2Sn2Se3_gen_7309_relaxed__1_relaxed.cif,0.99793804,-1.686472125820318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Sn2Se3_gen_7309_relaxed__1_relaxed.cif,-0.522419,Tl2Sn2Se3_gen_7309_relaxed__1,3.75,1.299038105676658
CrystalLLM-no-sg,formula_TbYZnNi_gen_11789_relaxed__1_relaxed.cif,-0.0004279837,-3.656695783959057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbYZnNi_gen_11789_relaxed__1_relaxed.cif,0.7777662,TbYZnNi_gen_11789_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb4CdAgRh2_gen_5499_relaxed__1_relaxed.cif,-0.0012116544,-1.182484198044271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4CdAgRh2_gen_5499_relaxed__1_relaxed.cif,-0.5879496,Tb4CdAgRh2_gen_5499_relaxed__1,5.125,2.8912583765550943
CrystalLLM-no-sg,formula_TbErGaAg_gen_820_relaxed__1_relaxed.cif,-0.0008502975,-2.7428910163647706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbErGaAg_gen_820_relaxed__1_relaxed.cif,0.4350001,TbErGaAg_gen_820_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbNdIrPd_gen_10339_relaxed__1_relaxed.cif,-0.00026226416,-9.789502387171845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdIrPd_gen_10339_relaxed__1_relaxed.cif,-0.8074125,TbNdIrPd_gen_10339_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbDy2Ho2Tm_gen_4290_relaxed__1_relaxed.cif,-0.0008371398,-1.480540284489691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDy2Ho2Tm_gen_4290_relaxed__1_relaxed.cif,0.12014118,TbDy2Ho2Tm_gen_4290_relaxed__1,8.0,2.3804761428476167
CrystalLLM-no-sg,formula_Tl3Ag5I12_gen_11710_relaxed__1_relaxed.cif,0.99908817,-0.401800723944922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Ag5I12_gen_11710_relaxed__1_relaxed.cif,-0.44021693,Tl3Ag5I12_gen_11710_relaxed__1,2.85,1.8513508581573617
CrystalLLM-no-sg,formula_Tb3CeP4_gen_11066_relaxed__1_relaxed.cif,0.00093189627,-4.862306496111895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3CeP4_gen_11066_relaxed__1_relaxed.cif,-1.2041944,Tb3CeP4_gen_11066_relaxed__1,1.5,1.0
CrystalLLM-no-sg,formula_TeBr_gen_9961_relaxed__1_relaxed.cif,0.99826825,-3.4629829307106434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TeBr_gen_9961_relaxed__1_relaxed.cif,-0.7582586,TeBr_gen_9961_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_TiAl3_gen_10775_relaxed__1_relaxed.cif,0.00021529943,6.4337805423363e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiAl3_gen_10775_relaxed__1_relaxed.cif,-0.36775112,TiAl3_gen_10775_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbY3Ho3Se8_gen_8812_relaxed__1_relaxed.cif,0.9988197,-2.35457665487174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY3Ho3Se8_gen_8812_relaxed__1_relaxed.cif,-1.4561832,TbY3Ho3Se8_gen_8812_relaxed__1,2.888888888888889,1.6629588385661962
CrystalLLM-no-sg,formula_Tb3Tm(TlSe2)4_gen_6486_relaxed__1_relaxed.cif,1.0011557,-0.2212720804824094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Tm(TlSe2)4_gen_6486_relaxed__1_relaxed.cif,-1.4362609,Tb3Tm(TlSe2)4_gen_6486_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb8Os2Rh_gen_8036_relaxed__1_relaxed.cif,0.013753749,-1.7141316952899115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8Os2Rh_gen_8036_relaxed__1_relaxed.cif,-0.2090401,Tb8Os2Rh_gen_8036_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_TbPr3(NdTl)4_gen_11237_relaxed__1_relaxed.cif,3.0566007e-05,-3.195800794257313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPr3(NdTl)4_gen_11237_relaxed__1_relaxed.cif,-0.9978229,TbPr3(NdTl)4_gen_11237_relaxed__1,3.1666666666666665,2.034425935955617
CrystalLLM-no-sg,formula_Tb2NdHg8_gen_742_relaxed__1_relaxed.cif,-0.0017573535,-0.759169259743433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2NdHg8_gen_742_relaxed__1_relaxed.cif,-0.3864311,Tb2NdHg8_gen_742_relaxed__1,7.636363636363637,0.4810456929208347
CrystalLLM-no-sg,formula_TlCd2BiPt2_gen_10414_relaxed__1_relaxed.cif,-0.0023623444,-1.285277217722148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd2BiPt2_gen_10414_relaxed__1_relaxed.cif,0.0721412,TlCd2BiPt2_gen_10414_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ti2H2Pb_gen_10261_relaxed__1_relaxed.cif,-0.0015230179,-2.53034645288445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2H2Pb_gen_10261_relaxed__1_relaxed.cif,-0.32612744,Ti2H2Pb_gen_10261_relaxed__1,3.2,4.4
CrystalLLM-no-sg,formula_TbBi2_gen_1604_relaxed__1_relaxed.cif,-0.00092016533,-0.373821161690591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbBi2_gen_1604_relaxed__1_relaxed.cif,-0.62050164,TbBi2_gen_1604_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tl11HgPb_gen_8186_relaxed__1_relaxed.cif,0.00013352558,-0.0163308413906588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl11HgPb_gen_8186_relaxed__1_relaxed.cif,0.0043652356,Tl11HgPb_gen_8186_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2Mn(TlS2)3_gen_1680_relaxed__1_relaxed.cif,0.99950445,-3.494540082570956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Mn(TlS2)3_gen_1680_relaxed__1_relaxed.cif,-1.2791277,Tb2Mn(TlS2)3_gen_1680_relaxed__1,2.3636363636363638,1.2984415324623362
CrystalLLM-no-sg,formula_Tl3Sb_gen_4691_relaxed__1_relaxed.cif,0.00024214387,-0.3110634767734416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Sb_gen_4691_relaxed__1_relaxed.cif,0.09882772,Tl3Sb_gen_4691_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlIn6SnCl12_gen_9064_relaxed__1_relaxed.cif,0.54183257,-1.5099160374231864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlIn6SnCl12_gen_9064_relaxed__1_relaxed.cif,-0.9931935,TlIn6SnCl12_gen_9064_relaxed__1,4.0,2.70801280154532
CrystalLLM-no-sg,formula_Tb2TmTl_gen_10637_relaxed__1_relaxed.cif,-0.00089331716,-8.67974260126557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2TmTl_gen_10637_relaxed__1_relaxed.cif,-0.2138424,Tb2TmTl_gen_10637_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlGa4Pb3_gen_3051_relaxed__1_relaxed.cif,0.00045652688,-0.5340200646713162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlGa4Pb3_gen_3051_relaxed__1_relaxed.cif,-0.024261966,TlGa4Pb3_gen_3051_relaxed__1,5.5,2.7838821814150108
CrystalLLM-no-sg,formula_TlBiPb7_gen_9873_relaxed__1_relaxed.cif,-0.0009656623,-1.2773145128842065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlBiPb7_gen_9873_relaxed__1_relaxed.cif,0.014016658,TlBiPb7_gen_9873_relaxed__1,6.0,1.2649110640673518
CrystalLLM-no-sg,formula_TlAg(AsO4)2_gen_10695_relaxed__1_relaxed.cif,-0.0019407384,-1.2520002175299454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAg(AsO4)2_gen_10695_relaxed__1_relaxed.cif,-1.1890088,TlAg(AsO4)2_gen_10695_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_Ti3VAs3_gen_5062_relaxed__1_relaxed.cif,-0.0013297275,-1.2851633570424614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3VAs3_gen_5062_relaxed__1_relaxed.cif,-0.645007,Ti3VAs3_gen_5062_relaxed__1,5.857142857142857,3.6421567954234177
CrystalLLM-no-sg,formula_Tb15Al4O_gen_6155_relaxed__1_relaxed.cif,-0.00036089122,-2.9207528983004183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb15Al4O_gen_6155_relaxed__1_relaxed.cif,-2.2680664,Tb15Al4O_gen_6155_relaxed__1,2.9444444444444446,1.508207995610914
CrystalLLM-no-sg,formula_TlCdSe2_gen_9316_relaxed__1_relaxed.cif,-0.0014066547,-7.29133397669484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCdSe2_gen_9316_relaxed__1_relaxed.cif,-0.34745002,TlCdSe2_gen_9316_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbNdZn2_gen_10535_relaxed__1_relaxed.cif,-0.0012634359,9.4256460924074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdZn2_gen_10535_relaxed__1_relaxed.cif,-0.33326465,TbNdZn2_gen_10535_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tl2CdO3_gen_4628_relaxed__1_relaxed.cif,0.9956292,-7.849569093743647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CdO3_gen_4628_relaxed__1_relaxed.cif,-0.62811977,Tl2CdO3_gen_4628_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_TbEr(TmPb)2_gen_7621_relaxed__1_relaxed.cif,-0.00044102222,-0.0273855979923545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEr(TmPb)2_gen_7621_relaxed__1_relaxed.cif,-0.3827492,TbEr(TmPb)2_gen_7621_relaxed__1,9.5,1.8027756377319946
CrystalLLM-no-sg,formula_Tl2Cu4HgBr8_gen_10086_relaxed__1_relaxed.cif,0.9978534,1.7408848777294142e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Cu4HgBr8_gen_10086_relaxed__1_relaxed.cif,-0.58676624,Tl2Cu4HgBr8_gen_10086_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_TbY2HoTe6_gen_3558_relaxed__1_relaxed.cif,0.0020428114,-0.0190366267479286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY2HoTe6_gen_3558_relaxed__1_relaxed.cif,-1.5840918,TbY2HoTe6_gen_3558_relaxed__1,4.777777777777778,1.0304020550550783
CrystalLLM-no-sg,formula_Tb2HoScSe4_gen_1206_relaxed__1_relaxed.cif,1.0001237,-0.0541429705675392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2HoScSe4_gen_1206_relaxed__1_relaxed.cif,-1.9903827,Tb2HoScSe4_gen_1206_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_Tl6Cu2AgF9_gen_552_relaxed__1_relaxed.cif,0.99821866,-0.0577138604703667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl6Cu2AgF9_gen_552_relaxed__1_relaxed.cif,-1.9022453,Tl6Cu2AgF9_gen_552_relaxed__1,2.4375,1.4563975247163805
CrystalLLM-no-sg,formula_TbHg2Pt_gen_1878_relaxed__1_relaxed.cif,-0.0010449365,-1.2471995558312288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHg2Pt_gen_1878_relaxed__1_relaxed.cif,-0.5944412,TbHg2Pt_gen_1878_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_TlAgBiPb_gen_677_relaxed__1_relaxed.cif,-0.00014086813,-1.0683189242526976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAgBiPb_gen_677_relaxed__1_relaxed.cif,0.041230515,TlAgBiPb_gen_677_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tl3HgAs_gen_11163_relaxed__1_relaxed.cif,-0.0016599819,-0.1937439546136569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3HgAs_gen_11163_relaxed__1_relaxed.cif,0.010376722,Tl3HgAs_gen_11163_relaxed__1,4.4,2.4979991993593593
CrystalLLM-no-sg,formula_Ti3Cu3(BiO6)2_gen_2060_relaxed__1_relaxed.cif,1.0038424,-0.7002478971147419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3Cu3(BiO6)2_gen_2060_relaxed__1_relaxed.cif,-2.0344205,Ti3Cu3(BiO6)2_gen_2060_relaxed__1,2.4,1.2
CrystalLLM-no-sg,formula_Tl2Se_gen_874_relaxed__1_relaxed.cif,-0.00072098523,-1.844404512626114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Se_gen_874_relaxed__1_relaxed.cif,-0.3768621,Tl2Se_gen_874_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_TbEuHgPb_gen_5695_relaxed__1_relaxed.cif,-0.00017496943,-1.1901427143092649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEuHgPb_gen_5695_relaxed__1_relaxed.cif,-0.5262077,TbEuHgPb_gen_5695_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tl2HgPdI_gen_1247_relaxed__1_relaxed.cif,0.99757814,-0.2152505689159668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2HgPdI_gen_1247_relaxed__1_relaxed.cif,-0.45889366,Tl2HgPdI_gen_1247_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_TbTmCdRu_gen_10017_relaxed__1_relaxed.cif,-0.000429146,-2.9299127220630106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmCdRu_gen_10017_relaxed__1_relaxed.cif,0.31054524,TbTmCdRu_gen_10017_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbPrEr_gen_3608_relaxed__1_relaxed.cif,-0.0011353195,-2.7179917126148343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPrEr_gen_3608_relaxed__1_relaxed.cif,1.2437773,TbPrEr_gen_3608_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbYP2_gen_8825_relaxed__1_relaxed.cif,-0.0018259361,3.926870958943905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbYP2_gen_8825_relaxed__1_relaxed.cif,-1.6062493,TbYP2_gen_8825_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TiV2CrCo_gen_3804_relaxed__1_relaxed.cif,-0.0016101524,-5.69660231562792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiV2CrCo_gen_3804_relaxed__1_relaxed.cif,-0.08223526,TiV2CrCo_gen_3804_relaxed__1,8.8,1.4696938456699067
CrystalLLM-no-sg,formula_Ti2BRh6_gen_11058_relaxed__1_relaxed.cif,-0.0012965575,-3.3737400989857687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2BRh6_gen_11058_relaxed__1_relaxed.cif,-0.6881974,Ti2BRh6_gen_11058_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Tl2Ni2PdO6_gen_1098_relaxed__1_relaxed.cif,0.9996853,-3.157271944980333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Ni2PdO6_gen_1098_relaxed__1_relaxed.cif,-0.6173601,Tl2Ni2PdO6_gen_1098_relaxed__1,2.1818181818181817,1.192261549873091
CrystalLLM-no-sg,formula_Tb2MgHg_gen_5832_relaxed__1_relaxed.cif,-0.00049263984,-9.913240077233566e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2MgHg_gen_5832_relaxed__1_relaxed.cif,-0.41242117,Tb2MgHg_gen_5832_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_Tl4HgI5_gen_7210_relaxed__1_relaxed.cif,0.9999007,-1.939643499571244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4HgI5_gen_7210_relaxed__1_relaxed.cif,-0.5426639,Tl4HgI5_gen_7210_relaxed__1,4.0,1.2649110640673518
CrystalLLM-no-sg,formula_Tb2Ho3Tm6Pb_gen_3766_relaxed__1_relaxed.cif,-0.0010253005,-2.0719070353108475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ho3Tm6Pb_gen_3766_relaxed__1_relaxed.cif,0.1584976,Tb2Ho3Tm6Pb_gen_3766_relaxed__1,6.0,2.53546276418555
CrystalLLM-no-sg,formula_TbCeY2_gen_3156_relaxed__1_relaxed.cif,-0.0003970936,-8.869611574005497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCeY2_gen_3156_relaxed__1_relaxed.cif,0.042849645,TbCeY2_gen_3156_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlIn2Pb_gen_4682_relaxed__1_relaxed.cif,-0.0009676665,-0.2543658161274603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlIn2Pb_gen_4682_relaxed__1_relaxed.cif,-0.015234739,TlIn2Pb_gen_4682_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbTmIn2_gen_5514_relaxed__1_relaxed.cif,-0.00036878884,2.7682598899662983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmIn2_gen_5514_relaxed__1_relaxed.cif,-0.42621636,TbTmIn2_gen_5514_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tl9S7_gen_715_relaxed__1_relaxed.cif,0.00047884881,-9.798981574810798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl9S7_gen_715_relaxed__1_relaxed.cif,-0.34301168,Tl9S7_gen_715_relaxed__1,2.076923076923077,0.2664693550105965
CrystalLLM-no-sg,formula_TlGa2_gen_8913_relaxed__1_relaxed.cif,-0.0015310422,-0.2637983288415721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlGa2_gen_8913_relaxed__1_relaxed.cif,-0.0006476939,TlGa2_gen_8913_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb2Y2Er3_gen_5705_relaxed__1_relaxed.cif,-0.0010454394,-1.2453483078863956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Y2Er3_gen_5705_relaxed__1_relaxed.cif,0.061309397,Tb2Y2Er3_gen_5705_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_TbNi2Bi3_gen_641_relaxed__1_relaxed.cif,-9.872764e-05,-2.14709839440416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNi2Bi3_gen_641_relaxed__1_relaxed.cif,-0.336758,TbNi2Bi3_gen_641_relaxed__1,6.0,3.7416573867739413
CrystalLLM-no-sg,formula_TaTi2Sn_gen_8886_relaxed__1_relaxed.cif,4.3466687e-05,-1.0089177669730234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTi2Sn_gen_8886_relaxed__1_relaxed.cif,-0.22691998,TaTi2Sn_gen_8886_relaxed__1,7.5,2.598076211353316
CrystalLLM-no-sg,formula_Tb3Nd2YTe6_gen_1522_relaxed__1_relaxed.cif,0.001665391,-0.9685425180636212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Nd2YTe6_gen_1522_relaxed__1_relaxed.cif,-1.3592228,Tb3Nd2YTe6_gen_1522_relaxed__1,5.153846153846154,1.166596222161777
CrystalLLM-no-sg,formula_Tb3Nd3(Dy2Pb)2_gen_5204_relaxed__1_relaxed.cif,-0.0002493374,-0.1831909902770186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Nd3(Dy2Pb)2_gen_5204_relaxed__1_relaxed.cif,-0.42937973,Tb3Nd3(Dy2Pb)2_gen_5204_relaxed__1,5.9,1.9209372712298547
CrystalLLM-no-sg,formula_Tl3Pd_gen_8875_relaxed__1_relaxed.cif,-0.0007272884,-1.066588053239237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Pd_gen_8875_relaxed__1_relaxed.cif,0.046511292,Tl3Pd_gen_8875_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2BeRu2_gen_10694_relaxed__1_relaxed.cif,-0.0011665672,-3.1970761701479367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2BeRu2_gen_10694_relaxed__1_relaxed.cif,-0.28433168,Tb2BeRu2_gen_10694_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_TiGaCuAu_gen_2577_relaxed__1_relaxed.cif,0.00033734366,-2.8623903430411155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiGaCuAu_gen_2577_relaxed__1_relaxed.cif,-0.32755125,TiGaCuAu_gen_2577_relaxed__1,9.0,3.0
CrystalLLM-no-sg,formula_Tb2Ce(DyAs2)3_gen_1015_relaxed__1_relaxed.cif,0.015961371,-4.263270159076491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ce(DyAs2)3_gen_1015_relaxed__1_relaxed.cif,-2.488248,Tb2Ce(DyAs2)3_gen_1015_relaxed__1,4.0,1.5191090506254998
CrystalLLM-no-sg,formula_Tb2AlNi2_gen_5019_relaxed__1_relaxed.cif,-0.0012386367,-9.91293610012721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2AlNi2_gen_5019_relaxed__1_relaxed.cif,-0.53423214,Tb2AlNi2_gen_5019_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_Tb7Sm2Dy3_gen_1509_relaxed__1_relaxed.cif,-0.00046675652,-2.2120852413022143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb7Sm2Dy3_gen_1509_relaxed__1_relaxed.cif,0.3914785,Tb7Sm2Dy3_gen_1509_relaxed__1,5.111111111111111,1.594744454934147
CrystalLLM-no-sg,formula_Ti3Ga2_gen_5435_relaxed__1_relaxed.cif,-0.0006451607,-0.7329651573688512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3Ga2_gen_5435_relaxed__1_relaxed.cif,-0.44021988,Ti3Ga2_gen_5435_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_Tl2Sn3Br8_gen_2833_relaxed__1_relaxed.cif,0.9984435,-0.9404039874220554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Sn3Br8_gen_2833_relaxed__1_relaxed.cif,-0.738783,Tl2Sn3Br8_gen_2833_relaxed__1,1.4545454545454546,1.4373989364401722
CrystalLLM-no-sg,formula_Tl4SnHg2_gen_1210_relaxed__1_relaxed.cif,1.7091632e-05,-0.5548694701630073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4SnHg2_gen_1210_relaxed__1_relaxed.cif,0.022326857,Tl4SnHg2_gen_1210_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-no-sg,formula_Ti2S3_gen_1323_relaxed__1_relaxed.cif,0.0010974556,-1.9250712002039208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2S3_gen_1323_relaxed__1_relaxed.cif,-1.7521894,Ti2S3_gen_1323_relaxed__1,4.8,1.1661903789690602
CrystalLLM-no-sg,formula_TlAu3_gen_4950_relaxed__1_relaxed.cif,0.00066978857,-0.647982358301257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAu3_gen_4950_relaxed__1_relaxed.cif,0.036736265,TlAu3_gen_4950_relaxed__1,7.5,2.598076211353316
CrystalLLM-no-sg,formula_TaTi2Cu_gen_8532_relaxed__1_relaxed.cif,-0.0007195696,-1.1057485974676295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTi2Cu_gen_8532_relaxed__1_relaxed.cif,-0.07080792,TaTi2Cu_gen_8532_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2YSn_gen_10462_relaxed__1_relaxed.cif,0.00081782043,-0.9180219175639291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2YSn_gen_10462_relaxed__1_relaxed.cif,-0.46112445,Tb2YSn_gen_10462_relaxed__1,7.5,2.5
CrystalLLM-no-sg,formula_Tb2PrTm_gen_6055_relaxed__1_relaxed.cif,-0.0011112802,-0.7514899374615174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2PrTm_gen_6055_relaxed__1_relaxed.cif,0.016379565,Tb2PrTm_gen_6055_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbCe2(ErSb2)3_gen_2637_relaxed__1_relaxed.cif,-0.0006427169,-0.7446282515977469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCe2(ErSb2)3_gen_2637_relaxed__1_relaxed.cif,-0.9767451,TbCe2(ErSb2)3_gen_2637_relaxed__1,6.2,2.7856776554368237
CrystalLLM-no-sg,formula_TbHS2_gen_30_relaxed__1_relaxed.cif,1.0002487,-2.3284131911864407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHS2_gen_30_relaxed__1_relaxed.cif,-1.6471236,TbHS2_gen_30_relaxed__1,3.25,2.48746859276655
CrystalLLM-no-sg,formula_Tb4Ni3Rh_gen_3586_relaxed__1_relaxed.cif,-0.0017685853,-0.0336954001705276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Ni3Rh_gen_3586_relaxed__1_relaxed.cif,-0.52059567,Tb4Ni3Rh_gen_3586_relaxed__1,6.285714285714286,1.749635530559413
CrystalLLM-no-sg,formula_TbScIn_gen_11916_relaxed__1_relaxed.cif,-0.0011755675,-2.5208145375498856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbScIn_gen_11916_relaxed__1_relaxed.cif,0.75676656,TbScIn_gen_11916_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Te5Pd4_gen_11450_relaxed__1_relaxed.cif,-0.00059230626,-3.1647192312998924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te5Pd4_gen_11450_relaxed__1_relaxed.cif,-0.45719022,Te5Pd4_gen_11450_relaxed__1,4.888888888888889,1.852592444503674
CrystalLLM-no-sg,formula_TiCuPd_gen_7647_relaxed__1_relaxed.cif,-0.00071665645,-4.529849863003945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCuPd_gen_7647_relaxed__1_relaxed.cif,0.71414185,TiCuPd_gen_7647_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Tl2Au_gen_4317_relaxed__1_relaxed.cif,-0.00068920106,-0.7557742517713176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Au_gen_4317_relaxed__1_relaxed.cif,0.064722106,Tl2Au_gen_4317_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb2Si3Ni2_gen_4985_relaxed__1_relaxed.cif,-0.00034594908,-4.845593623292777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Si3Ni2_gen_4985_relaxed__1_relaxed.cif,0.6786661,Tb2Si3Ni2_gen_4985_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Ti2In2Sb2O11_gen_6481_relaxed__1_relaxed.cif,1.0016893,-10.254278805704198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2In2Sb2O11_gen_6481_relaxed__1_relaxed.cif,-2.0170934,Ti2In2Sb2O11_gen_6481_relaxed__1,2.9411764705882355,1.6259147013041473
CrystalLLM-no-sg,formula_Tb4(CuSn)7_gen_3615_relaxed__1_relaxed.cif,0.00022048876,-1.0155477117027698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4(CuSn)7_gen_3615_relaxed__1_relaxed.cif,-0.42934415,Tb4(CuSn)7_gen_3615_relaxed__1,4.8125,1.911110606427582
CrystalLLM-no-sg,formula_Tb3Tl3Rh2_gen_7318_relaxed__1_relaxed.cif,-0.00044248998,-0.3822370018681136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Tl3Rh2_gen_7318_relaxed__1_relaxed.cif,-0.50535417,Tb3Tl3Rh2_gen_7318_relaxed__1,3.25,1.920286436967152
CrystalLLM-no-sg,formula_Te2Pd3S_gen_11449_relaxed__1_relaxed.cif,-0.00041019171,-2.570246328442184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te2Pd3S_gen_11449_relaxed__1_relaxed.cif,-0.22465128,Te2Pd3S_gen_11449_relaxed__1,6.0,2.23606797749979
CrystalLLM-no-sg,formula_Tl4Hg2Bi_gen_2831_relaxed__1_relaxed.cif,-0.0008738041,-0.3920630019567878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4Hg2Bi_gen_2831_relaxed__1_relaxed.cif,-0.006490782,Tl4Hg2Bi_gen_2831_relaxed__1,5.714285714285714,1.0301575072754257
CrystalLLM-no-sg,formula_Tl3Ag5_gen_2341_relaxed__1_relaxed.cif,-0.001327578,-1.0940524369862794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Ag5_gen_2341_relaxed__1_relaxed.cif,0.13510376,Tl3Ag5_gen_2341_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_TiNb3Si3Pt2_gen_1031_relaxed__1_relaxed.cif,0.0003216341,-4.173072622943484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNb3Si3Pt2_gen_1031_relaxed__1_relaxed.cif,-0.46749952,TiNb3Si3Pt2_gen_1031_relaxed__1,4.125,1.8328597873268975
CrystalLLM-no-sg,formula_Tl2AgBr3_gen_5361_relaxed__1_relaxed.cif,0.99994195,-0.1398081901725978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2AgBr3_gen_5361_relaxed__1_relaxed.cif,-0.66229534,Tl2AgBr3_gen_5361_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb8C3Se3S_gen_4130_relaxed__1_relaxed.cif,0.0024113618,-3.7154715477858273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8C3Se3S_gen_4130_relaxed__1_relaxed.cif,-2.1159258,Tb8C3Se3S_gen_4130_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_TiCuAs_gen_4270_relaxed__1_relaxed.cif,-0.0002175495,-1.316628003044368e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCuAs_gen_4270_relaxed__1_relaxed.cif,-0.5290547,TiCuAs_gen_4270_relaxed__1,6.0,0.816496580927726
CrystalLLM-no-sg,formula_Tl6AgHg2Au_gen_7429_relaxed__1_relaxed.cif,0.0010853186,-0.016391255540206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl6AgHg2Au_gen_7429_relaxed__1_relaxed.cif,-0.01814565,Tl6AgHg2Au_gen_7429_relaxed__1,4.1,2.118962010041709
CrystalLLM-no-sg,formula_Ti3InSb2_gen_5352_relaxed__1_relaxed.cif,-0.0016884468,-0.8042011927743499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3InSb2_gen_5352_relaxed__1_relaxed.cif,-0.40690863,Ti3InSb2_gen_5352_relaxed__1,5.333333333333333,2.211083193570267
CrystalLLM-no-sg,formula_TaTiAl2_gen_5684_relaxed__1_relaxed.cif,0.0004415661,-4.235708716437663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTiAl2_gen_5684_relaxed__1_relaxed.cif,-0.34830046,TaTiAl2_gen_5684_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Tl3Ga2HgBi3_gen_4818_relaxed__1_relaxed.cif,-0.00017424673,-0.7363994358481843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Ga2HgBi3_gen_4818_relaxed__1_relaxed.cif,0.08761002,Tl3Ga2HgBi3_gen_4818_relaxed__1,4.8,0.9797958971132712
CrystalLLM-no-sg,formula_TlCu2S3_gen_2964_relaxed__1_relaxed.cif,0.9985316,-0.0447408029548092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCu2S3_gen_2964_relaxed__1_relaxed.cif,-0.45948368,TlCu2S3_gen_2964_relaxed__1,3.0,0.5773502691896257
CrystalLLM-no-sg,formula_Tl5BiPd_gen_9630_relaxed__1_relaxed.cif,-0.00022502244,-0.5103408064573896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5BiPd_gen_9630_relaxed__1_relaxed.cif,0.06464341,Tl5BiPd_gen_9630_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Tb7NdHo3_gen_6899_relaxed__1_relaxed.cif,-0.00015986711,-1.8365372339145136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb7NdHo3_gen_6899_relaxed__1_relaxed.cif,0.17324418,Tb7NdHo3_gen_6899_relaxed__1,7.0,3.122498999199199
CrystalLLM-no-sg,formula_Tb4GaPS2_gen_261_relaxed__1_relaxed.cif,0.00062659755,-2.425550798280891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4GaPS2_gen_261_relaxed__1_relaxed.cif,-1.7358972,Tb4GaPS2_gen_261_relaxed__1,4.142857142857143,2.2314999074019015
CrystalLLM-no-sg,formula_Tb3Er5Pt4_gen_10680_relaxed__1_relaxed.cif,-0.0011734068,-0.3437604906361823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Er5Pt4_gen_10680_relaxed__1_relaxed.cif,-1.239783,Tb3Er5Pt4_gen_10680_relaxed__1,5.454545454545454,1.4373989364401722
CrystalLLM-no-sg,formula_Tb2Cr2C3_gen_1687_relaxed__1_relaxed.cif,-0.0007469505,-9.796748541573542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Cr2C3_gen_1687_relaxed__1_relaxed.cif,0.3689998,Tb2Cr2C3_gen_1687_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_Tb9Sm5Er2_gen_11268_relaxed__1_relaxed.cif,-0.00051208213,-0.8655058914187782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb9Sm5Er2_gen_11268_relaxed__1_relaxed.cif,0.1196188,Tb9Sm5Er2_gen_11268_relaxed__1,6.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_TiAs2_gen_6230_relaxed__1_relaxed.cif,-0.0024796948,-1.7325805482548475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiAs2_gen_6230_relaxed__1_relaxed.cif,-0.64194655,TiAs2_gen_6230_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Tb5AlRu4_gen_11511_relaxed__1_relaxed.cif,-0.0023179613,-2.293481073784189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5AlRu4_gen_11511_relaxed__1_relaxed.cif,-0.27638665,Tb5AlRu4_gen_11511_relaxed__1,4.0,1.6733200530681511
CrystalLLM-no-sg,formula_Tb2Sm5Cd_gen_125_relaxed__1_relaxed.cif,-0.0011734813,-0.5738500127182049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Sm5Cd_gen_125_relaxed__1_relaxed.cif,-0.019985825,Tb2Sm5Cd_gen_125_relaxed__1,6.5,1.8708286933869707
CrystalLLM-no-sg,formula_Tb(HoCd)2_gen_6483_relaxed__1_relaxed.cif,-0.0012248382,-1.0316068352023149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(HoCd)2_gen_6483_relaxed__1_relaxed.cif,-0.12148148,Tb(HoCd)2_gen_6483_relaxed__1,5.2,3.4292856398964493
CrystalLLM-no-sg,formula_Tl13Hg6_gen_9967_relaxed__1_relaxed.cif,-0.0005267635,-0.7499456199464052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl13Hg6_gen_9967_relaxed__1_relaxed.cif,0.063593075,Tl13Hg6_gen_9967_relaxed__1,5.6,2.939387691339814
CrystalLLM-no-sg,formula_Tb2Al2Pd_gen_3084_relaxed__1_relaxed.cif,0.00051217154,-0.777658712833216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Al2Pd_gen_3084_relaxed__1_relaxed.cif,-0.67292655,Tb2Al2Pd_gen_3084_relaxed__1,4.8,1.8330302779823362
CrystalLLM-no-sg,formula_TbSm2Al_gen_6455_relaxed__1_relaxed.cif,-0.000332281,-1.0798566348084797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSm2Al_gen_6455_relaxed__1_relaxed.cif,-0.07789521,TbSm2Al_gen_6455_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_TbLuCuNi_gen_1417_relaxed__1_relaxed.cif,-0.0011370443,-3.692389688594962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbLuCuNi_gen_1417_relaxed__1_relaxed.cif,0.6669229,TbLuCuNi_gen_1417_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TaTi2Fe_gen_6913_relaxed__1_relaxed.cif,0.0005085096,-3.999262637175906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTi2Fe_gen_6913_relaxed__1_relaxed.cif,-0.047683492,TaTi2Fe_gen_6913_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Tb2Hg2Rh_gen_1051_relaxed__1_relaxed.cif,-0.0010485873,-2.8948181105736666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Hg2Rh_gen_1051_relaxed__1_relaxed.cif,-0.48573643,Tb2Hg2Rh_gen_1051_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_Tl2Cd6In_gen_8018_relaxed__1_relaxed.cif,-0.0026527084,-0.6161982277151974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Cd6In_gen_8018_relaxed__1_relaxed.cif,-0.012549505,Tl2Cd6In_gen_8018_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_TiNb2Os_gen_10406_relaxed__1_relaxed.cif,0.0002235584,-3.0279793344342987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNb2Os_gen_10406_relaxed__1_relaxed.cif,-0.26042563,TiNb2Os_gen_10406_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Tb5Al7Pd8_gen_5672_relaxed__1_relaxed.cif,-0.0003713295,-0.0323517648588533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Al7Pd8_gen_5672_relaxed__1_relaxed.cif,-0.8544247,Tb5Al7Pd8_gen_5672_relaxed__1,4.2,2.5219040425836985
CrystalLLM-no-sg,formula_Tl2Ge(SbS2)3_gen_1211_relaxed__1_relaxed.cif,0.9983746,-0.3135993925249709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Ge(SbS2)3_gen_1211_relaxed__1_relaxed.cif,-0.5376508,Tl2Ge(SbS2)3_gen_1211_relaxed__1,2.0,0.7071067811865476
CrystalLLM-no-sg,formula_TbNdBi2_gen_6964_relaxed__1_relaxed.cif,-0.00074573606,-4.1501670451665335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdBi2_gen_6964_relaxed__1_relaxed.cif,-0.9144666,TbNdBi2_gen_6964_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb8Zn2Ru_gen_7215_relaxed__1_relaxed.cif,-0.0012800917,-1.78919926545204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8Zn2Ru_gen_7215_relaxed__1_relaxed.cif,-0.17161153,Tb8Zn2Ru_gen_7215_relaxed__1,6.0,2.7735009811261455
CrystalLLM-no-sg,formula_TbTmO3_gen_8639_relaxed__1_relaxed.cif,0.999815,-2.104636511722218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmO3_gen_8639_relaxed__1_relaxed.cif,-3.9998567,TbTmO3_gen_8639_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Tl2PPd8_gen_8581_relaxed__1_relaxed.cif,-0.00070114434,-7.501901775010841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2PPd8_gen_8581_relaxed__1_relaxed.cif,-0.2574017,Tl2PPd8_gen_8581_relaxed__1,5.818181818181818,2.6222191094283556
CrystalLLM-no-sg,formula_Tb8Cu2Au_gen_11505_relaxed__1_relaxed.cif,0.00012235716,-2.083089433107229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8Cu2Au_gen_11505_relaxed__1_relaxed.cif,-0.7001637,Tb8Cu2Au_gen_11505_relaxed__1,4.0,1.1832159566199232
CrystalLLM-no-sg,formula_Tb3AlTl3S8_gen_2890_relaxed__1_relaxed.cif,0.008633532,-2.1220608371877514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3AlTl3S8_gen_2890_relaxed__1_relaxed.cif,-1.0888441,Tb3AlTl3S8_gen_2890_relaxed__1,5.818181818181818,3.185711903260951
CrystalLLM-no-sg,formula_Tb2ZnPt_gen_9767_relaxed__1_relaxed.cif,-0.0013879612,-0.8557264790420436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ZnPt_gen_9767_relaxed__1_relaxed.cif,-0.8313848,Tb2ZnPt_gen_9767_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Ti2V2Mo3_gen_11496_relaxed__1_relaxed.cif,-0.00060802326,-5.199516617561295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2V2Mo3_gen_11496_relaxed__1_relaxed.cif,-0.08026225,Ti2V2Mo3_gen_11496_relaxed__1,4.0,2.138089935299395
CrystalLLM-no-sg,formula_TiNiSn_gen_4171_relaxed__1_relaxed.cif,0.00068906695,-0.4016777650323415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNiSn_gen_4171_relaxed__1_relaxed.cif,-0.3730765,TiNiSn_gen_4171_relaxed__1,5.666666666666667,1.4907119849998598
CrystalLLM-no-sg,formula_TbHo2AlC_gen_6597_relaxed__1_relaxed.cif,-8.536875e-05,-5.122750014839206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo2AlC_gen_6597_relaxed__1_relaxed.cif,-0.29133314,TbHo2AlC_gen_6597_relaxed__1,2.8,1.9390719429665317
CrystalLLM-no-sg,formula_Tb3ScAg_gen_4704_relaxed__1_relaxed.cif,-0.00074829534,-0.659194279149057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3ScAg_gen_4704_relaxed__1_relaxed.cif,-0.05411929,Tb3ScAg_gen_4704_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_Tl7AgCl12_gen_4958_relaxed__1_relaxed.cif,0.0014597774,-3.8128031291649327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl7AgCl12_gen_4958_relaxed__1_relaxed.cif,-1.1814697,Tl7AgCl12_gen_4958_relaxed__1,4.0,2.3169853371636986
CrystalLLM-no-sg,formula_Tb4Tl4Se7_gen_355_relaxed__1_relaxed.cif,1.0006473,-0.4677531314750133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Tl4Se7_gen_355_relaxed__1_relaxed.cif,-1.5240964,Tb4Tl4Se7_gen_355_relaxed__1,3.6923076923076925,1.0658774200423862
CrystalLLM-no-sg,formula_TbEr2ZrAs4_gen_10233_relaxed__1_relaxed.cif,-0.000734739,-0.0378741337842805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEr2ZrAs4_gen_10233_relaxed__1_relaxed.cif,-1.1675472,TbEr2ZrAs4_gen_10233_relaxed__1,4.3,0.9
CrystalLLM-no-sg,formula_Tb6Tm4Zn_gen_7412_relaxed__1_relaxed.cif,-0.0007306114,-0.9246421763156728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Tm4Zn_gen_7412_relaxed__1_relaxed.cif,-0.027894005,Tb6Tm4Zn_gen_7412_relaxed__1,9.11111111111111,3.1071403231354586
CrystalLLM-no-sg,formula_Tb8InSb4Te3_gen_5199_relaxed__1_relaxed.cif,0.99980044,-0.2537388631169087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8InSb4Te3_gen_5199_relaxed__1_relaxed.cif,-1.4489989,Tb8InSb4Te3_gen_5199_relaxed__1,4.4,0.4898979485566356
CrystalLLM-no-sg,formula_TbNdCdRu_gen_9761_relaxed__1_relaxed.cif,0.0004965253,-2.7017472098495707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdCdRu_gen_9761_relaxed__1_relaxed.cif,0.34857884,TbNdCdRu_gen_9761_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbDyY2N4_gen_4744_relaxed__1_relaxed.cif,-0.0014474504,-6.852636827395549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyY2N4_gen_4744_relaxed__1_relaxed.cif,-0.996294,TbDyY2N4_gen_4744_relaxed__1,2.75,3.526683994916471
CrystalLLM-no-sg,formula_Ti5NiIr2_gen_7071_relaxed__1_relaxed.cif,-0.001063548,-1.0858607566154057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti5NiIr2_gen_7071_relaxed__1_relaxed.cif,-0.635241,Ti5NiIr2_gen_7071_relaxed__1,8.5,1.3228756555322954
CrystalLLM-no-sg,formula_Tb2MgTl_gen_1305_relaxed__1_relaxed.cif,-0.00068857893,-3.823486858876582e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2MgTl_gen_1305_relaxed__1_relaxed.cif,-0.24412917,Tb2MgTl_gen_1305_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb(Nd2In)2_gen_5188_relaxed__1_relaxed.cif,0.00032342225,-1.9105945205457573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(Nd2In)2_gen_5188_relaxed__1_relaxed.cif,0.69064236,Tb(Nd2In)2_gen_5188_relaxed__1,2.2857142857142856,1.5779087167410375
CrystalLLM-no-sg,formula_Tb2SiRh_gen_441_relaxed__1_relaxed.cif,0.0002548471,-0.6534683384293452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2SiRh_gen_441_relaxed__1_relaxed.cif,-0.87984586,Tb2SiRh_gen_441_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_Tl2CdPb_gen_3151_relaxed__1_relaxed.cif,0.0005028993,-6.026193144579773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CdPb_gen_3151_relaxed__1_relaxed.cif,-0.0032619834,Tl2CdPb_gen_3151_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbMnNiAs2_gen_9181_relaxed__1_relaxed.cif,-0.0013405159,-2.7506108677763543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbMnNiAs2_gen_9181_relaxed__1_relaxed.cif,-0.37354225,TbMnNiAs2_gen_9181_relaxed__1,5.714285714285714,3.1943828249996997
CrystalLLM-no-sg,formula_Ti2CrGa_gen_7580_relaxed__1_relaxed.cif,-0.00094398856,-1.584763230831336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2CrGa_gen_7580_relaxed__1_relaxed.cif,-0.31228206,Ti2CrGa_gen_7580_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbYAsS_gen_7103_relaxed__1_relaxed.cif,-0.0022504926,-3.7080943008112655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbYAsS_gen_7103_relaxed__1_relaxed.cif,-1.5244949,TbYAsS_gen_7103_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TbScAu4_gen_9670_relaxed__1_relaxed.cif,-1.36606395e-05,-0.7231374066726779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbScAu4_gen_9670_relaxed__1_relaxed.cif,-0.83094037,TbScAu4_gen_9670_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2CuHg_gen_4044_relaxed__1_relaxed.cif,-0.0016131997,-7.35139530217639e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CuHg_gen_4044_relaxed__1_relaxed.cif,-0.34745032,Tb2CuHg_gen_4044_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb3Er2Tm3_gen_6450_relaxed__1_relaxed.cif,-0.0007547885,-1.8082637113817264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Er2Tm3_gen_6450_relaxed__1_relaxed.cif,0.055121288,Tb3Er2Tm3_gen_6450_relaxed__1,6.75,1.299038105676658
CrystalLLM-no-sg,formula_TiGa2Au_gen_4089_relaxed__1_relaxed.cif,5.4478645e-05,-0.5548742407574725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiGa2Au_gen_4089_relaxed__1_relaxed.cif,-0.40533024,TiGa2Au_gen_4089_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_TbPd2Au_gen_7422_relaxed__1_relaxed.cif,-0.000942789,-5.680276860975487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPd2Au_gen_7422_relaxed__1_relaxed.cif,-0.8846259,TbPd2Au_gen_7422_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl10In7Sn_gen_592_relaxed__1_relaxed.cif,-0.0005446747,-2.606267702211299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl10In7Sn_gen_592_relaxed__1_relaxed.cif,0.020351753,Tl10In7Sn_gen_592_relaxed__1,3.466666666666667,1.8571184369578826
CrystalLLM-no-sg,formula_TiNbAlMo_gen_5579_relaxed__1_relaxed.cif,0.0007060766,-1.0666434778447464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNbAlMo_gen_5579_relaxed__1_relaxed.cif,-0.33050746,TiNbAlMo_gen_5579_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_Tb2Y2TmGa5_gen_7236_relaxed__1_relaxed.cif,-0.0010773428,-0.3164335668110559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Y2TmGa5_gen_7236_relaxed__1_relaxed.cif,-0.63713545,Tb2Y2TmGa5_gen_7236_relaxed__1,6.153846153846154,2.9831876045638945
CrystalLLM-no-sg,formula_Ti5Nb3Mo2_gen_7242_relaxed__1_relaxed.cif,0.00046623498,-3.474847324041112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti5Nb3Mo2_gen_7242_relaxed__1_relaxed.cif,-0.025309682,Ti5Nb3Mo2_gen_7242_relaxed__1,4.0,1.6733200530681511
CrystalLLM-no-sg,formula_Tb3In(PS)2_gen_9239_relaxed__1_relaxed.cif,-0.0014058053,-3.32484514177756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3In(PS)2_gen_9239_relaxed__1_relaxed.cif,-1.3725646,Tb3In(PS)2_gen_9239_relaxed__1,5.25,2.384848003542364
CrystalLLM-no-sg,formula_TaVZn2O6_gen_9527_relaxed__1_relaxed.cif,0.9989755,-0.3567600853236695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaVZn2O6_gen_9527_relaxed__1_relaxed.cif,-2.4240444,TaVZn2O6_gen_9527_relaxed__1,3.8,1.077032961426901
CrystalLLM-no-sg,formula_TlBiPb_gen_7363_relaxed__1_relaxed.cif,-0.00037472323,-2.0057149465277693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlBiPb_gen_7363_relaxed__1_relaxed.cif,0.02806221,TlBiPb_gen_7363_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Tl2GaSnI5_gen_3105_relaxed__1_relaxed.cif,1.0006608,-0.2515809627447752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2GaSnI5_gen_3105_relaxed__1_relaxed.cif,-0.583154,Tl2GaSnI5_gen_3105_relaxed__1,3.0,1.7638342073763937
CrystalLLM-no-sg,formula_Tb12Fe2Co3Bi_gen_11001_relaxed__1_relaxed.cif,-0.0012048669,-4.015762610486367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb12Fe2Co3Bi_gen_11001_relaxed__1_relaxed.cif,-0.2622432,Tb12Fe2Co3Bi_gen_11001_relaxed__1,4.25,3.6996621467371855
CrystalLLM-no-sg,formula_Tb2MgCd_gen_8378_relaxed__1_relaxed.cif,-0.0013480894,-2.591431672542892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2MgCd_gen_8378_relaxed__1_relaxed.cif,-0.05195099,Tb2MgCd_gen_8378_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Tl7MoO7_gen_955_relaxed__1_relaxed.cif,0.0016888455,-4.908850395217657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl7MoO7_gen_955_relaxed__1_relaxed.cif,-1.2527761,Tl7MoO7_gen_955_relaxed__1,3.6,2.9393876913398134
CrystalLLM-no-sg,formula_Tb(SmRh)2_gen_3171_relaxed__1_relaxed.cif,-0.00085671246,-7.820409817616766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(SmRh)2_gen_3171_relaxed__1_relaxed.cif,-0.6011517,Tb(SmRh)2_gen_3171_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_TbLu2Be_gen_5767_relaxed__1_relaxed.cif,-0.0014056191,-11.328269903235377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbLu2Be_gen_5767_relaxed__1_relaxed.cif,0.123834044,TbLu2Be_gen_5767_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Tb2SmYS6_gen_11729_relaxed__1_relaxed.cif,1.0013183,-1.1876981958837365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2SmYS6_gen_11729_relaxed__1_relaxed.cif,-2.3493152,Tb2SmYS6_gen_11729_relaxed__1,4.2,1.1661903789690602
CrystalLLM-no-sg,formula_TbTmGePt_gen_814_relaxed__1_relaxed.cif,0.00016869605,7.523433771135263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmGePt_gen_814_relaxed__1_relaxed.cif,-1.0419647,TbTmGePt_gen_814_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ta_gen_39_relaxed__1_relaxed.cif,0.0008947626,-3.6232882403854254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ta_gen_39_relaxed__1_relaxed.cif,1.5225149,Ta_gen_39_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TaTi3N_gen_10202_relaxed__1_relaxed.cif,-0.0013679303,-1.427753691674287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTi3N_gen_10202_relaxed__1_relaxed.cif,-0.87461627,TaTi3N_gen_10202_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_TbGd2Mg_gen_10152_relaxed__1_relaxed.cif,-0.00059555843,-3.43519367485813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbGd2Mg_gen_10152_relaxed__1_relaxed.cif,0.0012274086,TbGd2Mg_gen_10152_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_TaTiMo2_gen_3982_relaxed__1_relaxed.cif,0.00012804195,-1.8485658205902813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTiMo2_gen_3982_relaxed__1_relaxed.cif,-0.12554401,TaTiMo2_gen_3982_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb8(HgPb)3_gen_9777_relaxed__1_relaxed.cif,-0.00017782673,-1.8062191714047071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8(HgPb)3_gen_9777_relaxed__1_relaxed.cif,-0.42686662,Tb8(HgPb)3_gen_9777_relaxed__1,3.8181818181818183,2.6906633794452253
CrystalLLM-no-sg,formula_Tl2SeCl6_gen_10988_relaxed__1_relaxed.cif,1.0006042,-0.3910589958616336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2SeCl6_gen_10988_relaxed__1_relaxed.cif,-1.0565383,Tl2SeCl6_gen_10988_relaxed__1,2.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Te4Pd3_gen_9286_relaxed__1_relaxed.cif,-0.0006514415,-1.3273803828999011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te4Pd3_gen_9286_relaxed__1_relaxed.cif,-0.32751808,Te4Pd3_gen_9286_relaxed__1,4.571428571428571,2.718042512920064
CrystalLLM-no-sg,formula_TlGaTe2_gen_5965_relaxed__1_relaxed.cif,0.998454,-0.4844982588771909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlGaTe2_gen_5965_relaxed__1_relaxed.cif,-0.7510698,TlGaTe2_gen_5965_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_Tb2BrCl11_gen_10241_relaxed__1_relaxed.cif,1.0005926,-2.332525574821896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2BrCl11_gen_10241_relaxed__1_relaxed.cif,-2.0410364,Tb2BrCl11_gen_10241_relaxed__1,1.6923076923076923,1.0658774200423857
CrystalLLM-no-sg,formula_TlAg2PtCl8_gen_6068_relaxed__1_relaxed.cif,0.99869967,-0.2723261982837489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAg2PtCl8_gen_6068_relaxed__1_relaxed.cif,-0.7408695,TlAg2PtCl8_gen_6068_relaxed__1,1.4545454545454546,0.8907235428302467
CrystalLLM-no-sg,formula_TaRu_gen_10508_relaxed__1_relaxed.cif,0.00045263022,-2.617708135621162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaRu_gen_10508_relaxed__1_relaxed.cif,-0.11497983,TaRu_gen_10508_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl2Sn2(HgAu)3_gen_10267_relaxed__1_relaxed.cif,0.0013259351,-1.138033338145849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Sn2(HgAu)3_gen_10267_relaxed__1_relaxed.cif,-0.067230694,Tl2Sn2(HgAu)3_gen_10267_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_Tb6As2SeS3_gen_7945_relaxed__1_relaxed.cif,1.0004157,-0.7727135429794463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6As2SeS3_gen_7945_relaxed__1_relaxed.cif,-1.9364078,Tb6As2SeS3_gen_7945_relaxed__1,4.0,1.2909944487358056
CrystalLLM-no-sg,formula_Tl4Pd_gen_11415_relaxed__1_relaxed.cif,-0.0012473799,-0.4343615553729212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4Pd_gen_11415_relaxed__1_relaxed.cif,-0.030711278,Tl4Pd_gen_11415_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Tl3Cd(SbSe3)2_gen_3494_relaxed__1_relaxed.cif,0.99640536,-1.7673484851615506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Cd(SbSe3)2_gen_3494_relaxed__1_relaxed.cif,-0.2376423,Tl3Cd(SbSe3)2_gen_3494_relaxed__1,2.1666666666666665,1.8633899812498251
CrystalLLM-no-sg,formula_Tb3Dy4Tm5_gen_913_relaxed__1_relaxed.cif,-0.0010760427,-0.9789873493964416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Dy4Tm5_gen_913_relaxed__1_relaxed.cif,0.023846969,Tb3Dy4Tm5_gen_913_relaxed__1,10.8,1.4696938456699067
CrystalLLM-no-sg,formula_TiTlO2_gen_9349_relaxed__1_relaxed.cif,-0.0010620616,-9.604243691177382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiTlO2_gen_9349_relaxed__1_relaxed.cif,-1.1483804,TiTlO2_gen_9349_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tl2BiIrO6_gen_10802_relaxed__1_relaxed.cif,0.0009480715,-0.3994024818814639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2BiIrO6_gen_10802_relaxed__1_relaxed.cif,-0.7973168,Tl2BiIrO6_gen_10802_relaxed__1,2.0,1.61245154965971
CrystalLLM-no-sg,formula_Ti4Zn5Mo_gen_10011_relaxed__1_relaxed.cif,-0.00039459765,-1.502001483632139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti4Zn5Mo_gen_10011_relaxed__1_relaxed.cif,-0.21214412,Ti4Zn5Mo_gen_10011_relaxed__1,10.8,1.4696938456699067
CrystalLLM-no-sg,formula_TbDy4Y3_gen_2058_relaxed__1_relaxed.cif,-0.00087955594,-0.8194965097812943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDy4Y3_gen_2058_relaxed__1_relaxed.cif,0.013995156,TbDy4Y3_gen_2058_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbScIrRh_gen_6167_relaxed__1_relaxed.cif,-0.0004248172,-3.085033309746651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbScIrRh_gen_6167_relaxed__1_relaxed.cif,-0.06975631,TbScIrRh_gen_6167_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tl3Ga3CuHgS8_gen_9450_relaxed__1_relaxed.cif,1.000353,-0.0237104803839369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Ga3CuHgS8_gen_9450_relaxed__1_relaxed.cif,-0.4881365,Tl3Ga3CuHgS8_gen_9450_relaxed__1,2.1176470588235294,1.0222439527636922
CrystalLLM-no-sg,formula_Tl3Pb5Se8_gen_4908_relaxed__1_relaxed.cif,0.0020548478,-3.905005945167525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Pb5Se8_gen_4908_relaxed__1_relaxed.cif,-0.51460314,Tl3Pb5Se8_gen_4908_relaxed__1,3.888888888888889,1.4865653511399612
CrystalLLM-no-sg,formula_Ti2InH2_gen_7590_relaxed__1_relaxed.cif,-0.002059862,-3.726579913537204e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2InH2_gen_7590_relaxed__1_relaxed.cif,-0.408054,Ti2InH2_gen_7590_relaxed__1,6.8,5.6
CrystalLLM-no-sg,formula_Tb4HgF13_gen_8123_relaxed__1_relaxed.cif,0.009989124,-0.1031483140093801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4HgF13_gen_8123_relaxed__1_relaxed.cif,-4.006101,Tb4HgF13_gen_8123_relaxed__1,3.466666666666667,1.9618585292749549
CrystalLLM-no-sg,formula_TbCdAg_gen_8502_relaxed__1_relaxed.cif,-0.0013744719,-1.2730568107515627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCdAg_gen_8502_relaxed__1_relaxed.cif,-0.1375429,TbCdAg_gen_8502_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Tl2HgSb2Pb3_gen_10265_relaxed__1_relaxed.cif,-0.0019808188,-0.6679480090309149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2HgSb2Pb3_gen_10265_relaxed__1_relaxed.cif,0.0068878084,Tl2HgSb2Pb3_gen_10265_relaxed__1,3.875,1.0532687216470449
CrystalLLM-no-sg,formula_Tb6Sm3Ho7_gen_4760_relaxed__1_relaxed.cif,-0.0008833483,-1.0455910026521298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Sm3Ho7_gen_4760_relaxed__1_relaxed.cif,0.13426927,Tb6Sm3Ho7_gen_4760_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_TbDyPb2_gen_6813_relaxed__1_relaxed.cif,-0.0005004257,-1.7676016813980835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyPb2_gen_6813_relaxed__1_relaxed.cif,-0.3292004,TbDyPb2_gen_6813_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Tb2YRh_gen_9519_relaxed__1_relaxed.cif,-0.0005262643,-7.823991603883228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2YRh_gen_9519_relaxed__1_relaxed.cif,-0.5082258,Tb2YRh_gen_9519_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Tb(HoC2)5_gen_1782_relaxed__1_relaxed.cif,0.00091926754,-7.1524419185076304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(HoC2)5_gen_1782_relaxed__1_relaxed.cif,0.115908235,Tb(HoC2)5_gen_1782_relaxed__1,1.5384615384615385,0.8426500884694864
CrystalLLM-no-sg,formula_TbPrScS_gen_2168_relaxed__1_relaxed.cif,-0.0016071908,-4.240301866933542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPrScS_gen_2168_relaxed__1_relaxed.cif,-0.44042903,TbPrScS_gen_2168_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Tl2AgHg_gen_3857_relaxed__1_relaxed.cif,-0.0012629628,-0.6244227679425215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2AgHg_gen_3857_relaxed__1_relaxed.cif,0.021456659,Tl2AgHg_gen_3857_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_TbErSb_gen_5815_relaxed__1_relaxed.cif,-0.0019095466,-4.539441265129573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbErSb_gen_5815_relaxed__1_relaxed.cif,-0.8899604,TbErSb_gen_5815_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Tb4PrScSe6_gen_5783_relaxed__1_relaxed.cif,0.00076342374,-0.0404822635014891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4PrScSe6_gen_5783_relaxed__1_relaxed.cif,-2.0024772,Tb4PrScSe6_gen_5783_relaxed__1,4.230769230769231,0.9730085108210399
CrystalLLM-no-sg,formula_Tl6In_gen_8294_relaxed__1_relaxed.cif,-0.00091258064,-0.7777102878197383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl6In_gen_8294_relaxed__1_relaxed.cif,0.078582704,Tl6In_gen_8294_relaxed__1,8.0,2.23606797749979
CrystalLLM-no-sg,formula_TbYCdHg_gen_4722_relaxed__1_relaxed.cif,-0.0014808364,-2.842479754769654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbYCdHg_gen_4722_relaxed__1_relaxed.cif,0.95174813,TbYCdHg_gen_4722_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Tb2Nd3DySe6_gen_8023_relaxed__1_relaxed.cif,-0.00010167062,-6.949883765689153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Nd3DySe6_gen_8023_relaxed__1_relaxed.cif,-1.9875823,Tb2Nd3DySe6_gen_8023_relaxed__1,5.583333333333333,1.114924013354971
CrystalLLM-no-sg,formula_Tb6Ni2Hg_gen_11913_relaxed__1_relaxed.cif,-0.0013250597,-8.06825325254615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Ni2Hg_gen_11913_relaxed__1_relaxed.cif,-0.31240296,Tb6Ni2Hg_gen_11913_relaxed__1,4.222222222222222,2.3465235646603197
CrystalLLM-no-sg,formula_TbNdYMg_gen_668_relaxed__1_relaxed.cif,-0.00038816407,-2.372369776946589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdYMg_gen_668_relaxed__1_relaxed.cif,0.46483728,TbNdYMg_gen_668_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Tb3Zn7Ru4_gen_8220_relaxed__1_relaxed.cif,-0.0011290684,-2.487116504309372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Zn7Ru4_gen_8220_relaxed__1_relaxed.cif,-0.23790768,Tb3Zn7Ru4_gen_8220_relaxed__1,6.769230769230769,2.1538461538461537
CrystalLLM-no-sg,formula_Ti5P_gen_10602_relaxed__1_relaxed.cif,-0.0016685426,-1.945365673654004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti5P_gen_10602_relaxed__1_relaxed.cif,-0.4979993,Ti5P_gen_10602_relaxed__1,3.0,1.9148542155126762
CrystalLLM-no-sg,formula_Tb2In3Hg_gen_8551_relaxed__1_relaxed.cif,-3.497675e-05,-1.8548075901152707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2In3Hg_gen_8551_relaxed__1_relaxed.cif,-0.0748965,Tb2In3Hg_gen_8551_relaxed__1,3.4,0.8
CrystalLLM-no-sg,formula_TlAg3(BiSe2)4_gen_10571_relaxed__1_relaxed.cif,0.99769425,-0.5053788870000072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAg3(BiSe2)4_gen_10571_relaxed__1_relaxed.cif,-0.20692283,TlAg3(BiSe2)4_gen_10571_relaxed__1,3.1666666666666665,0.8975274678557508
CrystalLLM-no-sg,formula_Tb4Tl7_gen_3975_relaxed__1_relaxed.cif,-0.0002536252,-0.6744695500970309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Tl7_gen_3975_relaxed__1_relaxed.cif,-0.25125626,Tb4Tl7_gen_3975_relaxed__1,4.333333333333333,1.1055415967851332
CrystalLLM-no-sg,formula_Tl2NiHgF6_gen_11676_relaxed__1_relaxed.cif,0.99866223,-0.2350941687041612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2NiHgF6_gen_11676_relaxed__1_relaxed.cif,-2.024381,Tl2NiHgF6_gen_11676_relaxed__1,2.6,2.0591260281974
CrystalLLM-no-sg,formula_TlCd_gen_3245_relaxed__1_relaxed.cif,-0.0030476004,-0.4249958549294567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd_gen_3245_relaxed__1_relaxed.cif,0.009736344,TlCd_gen_3245_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2Sm6Dy3Y_gen_206_relaxed__1_relaxed.cif,-0.0006461255,-0.6813821365749003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Sm6Dy3Y_gen_206_relaxed__1_relaxed.cif,0.10817501,Tb2Sm6Dy3Y_gen_206_relaxed__1,5.2,2.4000000000000004
CrystalLLM-no-sg,formula_TlCdSbAu_gen_5605_relaxed__1_relaxed.cif,-0.0011948943,-0.4940513352447718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCdSbAu_gen_5605_relaxed__1_relaxed.cif,-0.15163134,TlCdSbAu_gen_5605_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_TiCdIrPd_gen_3253_relaxed__1_relaxed.cif,-0.0005957,-3.8796830383614025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCdIrPd_gen_3253_relaxed__1_relaxed.cif,0.3074851,TiCdIrPd_gen_3253_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ti2H7Ru_gen_1383_relaxed__1_relaxed.cif,-0.0006043613,-22.105677726918945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2H7Ru_gen_1383_relaxed__1_relaxed.cif,-0.24886727,Ti2H7Ru_gen_1383_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ti2AlB2_gen_1368_relaxed__1_relaxed.cif,-0.0007664971,-2.797857677989567e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2AlB2_gen_1368_relaxed__1_relaxed.cif,-0.6973851,Ti2AlB2_gen_1368_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Tb3GeRh_gen_861_relaxed__1_relaxed.cif,-0.0003014356,-3.344437606694432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3GeRh_gen_861_relaxed__1_relaxed.cif,-0.6481589,Tb3GeRh_gen_861_relaxed__1,3.2,0.8717797887081347
CrystalLLM-no-sg,formula_TbNd2Y2Er7_gen_7378_relaxed__1_relaxed.cif,-0.00058203936,-0.345058214366609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNd2Y2Er7_gen_7378_relaxed__1_relaxed.cif,0.02194181,TbNd2Y2Er7_gen_7378_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb3Ho3MgTe8_gen_4936_relaxed__1_relaxed.cif,0.99929976,-2.072675172104589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Ho3MgTe8_gen_4936_relaxed__1_relaxed.cif,-1.3423443,Tb3Ho3MgTe8_gen_4936_relaxed__1,3.3846153846153846,1.3323467750529825
CrystalLLM-no-sg,formula_Ti(GaSe2)2_gen_8929_relaxed__1_relaxed.cif,1.0011419,-0.5804691416065028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti(GaSe2)2_gen_8929_relaxed__1_relaxed.cif,-0.9340875,Ti(GaSe2)2_gen_8929_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-no-sg,formula_Ti6In2Co_gen_1421_relaxed__1_relaxed.cif,-0.0008908175,-6.534228186199576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti6In2Co_gen_1421_relaxed__1_relaxed.cif,-0.20649937,Ti6In2Co_gen_1421_relaxed__1,7.444444444444445,4.139541335599368
CrystalLLM-no-sg,formula_Tb2SmHg_gen_10630_relaxed__1_relaxed.cif,-0.0017196499,-3.435933302358851e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2SmHg_gen_10630_relaxed__1_relaxed.cif,-0.2771881,Tb2SmHg_gen_10630_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_TbPd2Pt3_gen_6504_relaxed__1_relaxed.cif,-0.00059012696,-1.1686092086544182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPd2Pt3_gen_6504_relaxed__1_relaxed.cif,-0.6408051,TbPd2Pt3_gen_6504_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Tl2In4Sn_gen_5586_relaxed__1_relaxed.cif,-2.1141022e-05,-1.3885698640284443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2In4Sn_gen_5586_relaxed__1_relaxed.cif,0.0034721345,Tl2In4Sn_gen_5586_relaxed__1,7.714285714285714,2.3733211036908783
CrystalLLM-no-sg,formula_Ti2OsRh_gen_10373_relaxed__1_relaxed.cif,-0.0008119121,-5.277871774786725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2OsRh_gen_10373_relaxed__1_relaxed.cif,-0.7798562,Ti2OsRh_gen_10373_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TiRu2RhC_gen_11215_relaxed__1_relaxed.cif,-0.0006296262,-3.691683781148298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiRu2RhC_gen_11215_relaxed__1_relaxed.cif,0.0016898662,TiRu2RhC_gen_11215_relaxed__1,1.2,0.4
CrystalLLM-no-sg,formula_TbNdY2_gen_7553_relaxed__1_relaxed.cif,-0.0004644245,-2.4271647503673104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdY2_gen_7553_relaxed__1_relaxed.cif,0.017192826,TbNdY2_gen_7553_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2Tm2BiPbC_gen_6178_relaxed__1_relaxed.cif,-0.00090465695,-1.4086154762810916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Tm2BiPbC_gen_6178_relaxed__1_relaxed.cif,-1.6076775,Tb2Tm2BiPbC_gen_6178_relaxed__1,4.571428571428571,1.2936264483053455
CrystalLLM-no-sg,formula_TbHo2Ru_gen_5009_relaxed__1_relaxed.cif,0.002011329,-1.021514998271841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo2Ru_gen_5009_relaxed__1_relaxed.cif,-0.23573017,TbHo2Ru_gen_5009_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Tl2CuI4_gen_1396_relaxed__1_relaxed.cif,0.99870515,-0.5447513731251368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CuI4_gen_1396_relaxed__1_relaxed.cif,-0.10218217,Tl2CuI4_gen_1396_relaxed__1,2.2857142857142856,1.4846149779161804
CrystalLLM-no-sg,formula_Tb2DyY_gen_2629_relaxed__1_relaxed.cif,-0.0011126064,-2.158000811008701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2DyY_gen_2629_relaxed__1_relaxed.cif,0.031607345,Tb2DyY_gen_2629_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_TbPr2Se3_gen_2522_relaxed__1_relaxed.cif,0.0004504174,-0.814560223985381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPr2Se3_gen_2522_relaxed__1_relaxed.cif,-2.0442114,TbPr2Se3_gen_2522_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbAl2Cu_gen_6323_relaxed__1_relaxed.cif,0.0002410151,-4.7183971862787934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbAl2Cu_gen_6323_relaxed__1_relaxed.cif,-0.3961956,TbAl2Cu_gen_6323_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Tb_gen_8338_relaxed__1_relaxed.cif,-0.0008203462,-0.13309795651495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb_gen_8338_relaxed__1_relaxed.cif,0.11953944,Tb_gen_8338_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_TbDySe2_gen_4385_relaxed__1_relaxed.cif,-0.0026145652,-1.2613995432241625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDySe2_gen_4385_relaxed__1_relaxed.cif,-2.0221314,TbDySe2_gen_4385_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbY2In3_gen_10566_relaxed__1_relaxed.cif,-0.00022182986,-1.587287363367328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY2In3_gen_10566_relaxed__1_relaxed.cif,-0.36492828,TbY2In3_gen_10566_relaxed__1,4.0,3.0
CrystalLLM-no-sg,formula_Tl(GeH)2_gen_8469_relaxed__1_relaxed.cif,-0.0005008206,1.6848382702864948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(GeH)2_gen_8469_relaxed__1_relaxed.cif,0.11845136,Tl(GeH)2_gen_8469_relaxed__1,2.0,2.0
CrystalLLM-no-sg,formula_TiBe4Re_gen_4264_relaxed__1_relaxed.cif,-0.0018470883,-1.3983103851148244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiBe4Re_gen_4264_relaxed__1_relaxed.cif,-0.26693317,TiBe4Re_gen_4264_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-no-sg,formula_Tb4Os_gen_1719_relaxed__1_relaxed.cif,-0.001338508,-0.9067439884161876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Os_gen_1719_relaxed__1_relaxed.cif,-0.13145289,Tb4Os_gen_1719_relaxed__1,6.4,1.9595917942265426
CrystalLLM-no-sg,formula_Tl(InSn)3_gen_3201_relaxed__1_relaxed.cif,0.0008255467,-0.54200488375914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(InSn)3_gen_3201_relaxed__1_relaxed.cif,0.08355868,Tl(InSn)3_gen_3201_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TiH2I7_gen_10068_relaxed__1_relaxed.cif,0.99492764,-2.210758824517561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiH2I7_gen_10068_relaxed__1_relaxed.cif,-0.030056402,TiH2I7_gen_10068_relaxed__1,2.5,1.6583123951777
CrystalLLM-no-sg,formula_Tb2HoAu2_gen_591_relaxed__1_relaxed.cif,-0.00058377534,-0.4549065250414725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2HoAu2_gen_591_relaxed__1_relaxed.cif,-0.722268,Tb2HoAu2_gen_591_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_Tb2AlSi3Pt4_gen_9468_relaxed__1_relaxed.cif,0.000481084,4.968807612307733e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2AlSi3Pt4_gen_9468_relaxed__1_relaxed.cif,-1.1113752,Tb2AlSi3Pt4_gen_9468_relaxed__1,6.8,4.621688003316536
CrystalLLM-no-sg,formula_Tb3GaGeAu7_gen_10338_relaxed__1_relaxed.cif,0.0003199093,-0.5005969597346641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3GaGeAu7_gen_10338_relaxed__1_relaxed.cif,-0.692124,Tb3GaGeAu7_gen_10338_relaxed__1,5.166666666666667,2.1921577396609844
CrystalLLM-no-sg,formula_TiNbNiW_gen_2301_relaxed__1_relaxed.cif,0.0007058494,-1.74518508818946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNbNiW_gen_2301_relaxed__1_relaxed.cif,-0.13475975,TiNbNiW_gen_2301_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbErTeS_gen_2149_relaxed__1_relaxed.cif,-0.0025530457,-1.4181929499869934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbErTeS_gen_2149_relaxed__1_relaxed.cif,-1.9152141,TbErTeS_gen_2149_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbNdCu2_gen_10127_relaxed__1_relaxed.cif,0.0022914633,-1.292739556939236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdCu2_gen_10127_relaxed__1_relaxed.cif,-0.19312426,TbNdCu2_gen_10127_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Tb2Pr3Dy6Tm_gen_403_relaxed__1_relaxed.cif,-0.0008442402,-0.50106465129076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Pr3Dy6Tm_gen_403_relaxed__1_relaxed.cif,0.020142093,Tb2Pr3Dy6Tm_gen_403_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb4TlHgRh2_gen_10114_relaxed__1_relaxed.cif,-0.0012551993,-1.1699484397196611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4TlHgRh2_gen_10114_relaxed__1_relaxed.cif,-0.60841775,Tb4TlHgRh2_gen_10114_relaxed__1,4.0,2.3979157616563596
CrystalLLM-no-sg,formula_Tl5Cd2S5_gen_3194_relaxed__1_relaxed.cif,0.00036942586,-1.12250816233772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5Cd2S5_gen_3194_relaxed__1_relaxed.cif,-0.5753022,Tl5Cd2S5_gen_3194_relaxed__1,3.8333333333333335,2.266911751455907
CrystalLLM-no-sg,formula_Tb4ScAg3S8_gen_908_relaxed__1_relaxed.cif,1.000749,-0.0948196312961623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4ScAg3S8_gen_908_relaxed__1_relaxed.cif,-1.7963599,Tb4ScAg3S8_gen_908_relaxed__1,3.9375,1.4347800354061246
CrystalLLM-no-sg,formula_TbHo2In_gen_9274_relaxed__1_relaxed.cif,-0.0005885698,-5.5804293229194905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo2In_gen_9274_relaxed__1_relaxed.cif,-0.26024145,TbHo2In_gen_9274_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2CeY_gen_5483_relaxed__1_relaxed.cif,-0.00024024025,-1.8156528709279809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CeY_gen_5483_relaxed__1_relaxed.cif,0.3106502,Tb2CeY_gen_5483_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Tl2Ni2Br11_gen_2342_relaxed__1_relaxed.cif,0.99601376,-0.5265891441947885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Ni2Br11_gen_2342_relaxed__1_relaxed.cif,-0.7547325,Tl2Ni2Br11_gen_2342_relaxed__1,2.1176470588235294,1.409311594201287
CrystalLLM-no-sg,formula_TbZn2S3_gen_6965_relaxed__1_relaxed.cif,0.9999995,-1.2442164493057796e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbZn2S3_gen_6965_relaxed__1_relaxed.cif,-1.434663,TbZn2S3_gen_6965_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ti2NbPt_gen_5479_relaxed__1_relaxed.cif,-0.0009776391,-1.295090191993052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2NbPt_gen_5479_relaxed__1_relaxed.cif,-0.55551875,Ti2NbPt_gen_5479_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tl2InAu_gen_3732_relaxed__1_relaxed.cif,0.000101186335,-0.2106220704842902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2InAu_gen_3732_relaxed__1_relaxed.cif,0.019413844,Tl2InAu_gen_3732_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Tb9Ge7_gen_9748_relaxed__1_relaxed.cif,-0.0005390905,-0.1225617395436314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb9Ge7_gen_9748_relaxed__1_relaxed.cif,-0.7228309,Tb9Ge7_gen_9748_relaxed__1,6.0,3.3541019662496847
CrystalLLM-no-sg,formula_TbTmTlCd_gen_718_relaxed__1_relaxed.cif,-0.0007535592,-1.917641712781205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmTlCd_gen_718_relaxed__1_relaxed.cif,0.8968005,TbTmTlCd_gen_718_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TlCd3Hg5_gen_9032_relaxed__1_relaxed.cif,-0.0017282739,-0.8553873601513269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd3Hg5_gen_9032_relaxed__1_relaxed.cif,0.01967363,TlCd3Hg5_gen_9032_relaxed__1,5.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Tl4In5_gen_2432_relaxed__1_relaxed.cif,-0.0006537251,-0.8057061728576572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4In5_gen_2432_relaxed__1_relaxed.cif,0.027478814,Tl4In5_gen_2432_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbMoO4_gen_8840_relaxed__1_relaxed.cif,0.99955773,-0.7098839078580267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbMoO4_gen_8840_relaxed__1_relaxed.cif,-2.7366858,TbMoO4_gen_8840_relaxed__1,2.1666666666666665,1.2133516482134197
CrystalLLM-no-sg,formula_TiCu(TeO4)2_gen_10899_relaxed__1_relaxed.cif,0.00028746203,-8.016723036185828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCu(TeO4)2_gen_10899_relaxed__1_relaxed.cif,-1.5835545,TiCu(TeO4)2_gen_10899_relaxed__1,2.8333333333333335,1.6749792701868151
CrystalLLM-no-sg,formula_Tb2(Al3Ag)3_gen_737_relaxed__1_relaxed.cif,0.00059133023,-1.612219360370024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2(Al3Ag)3_gen_737_relaxed__1_relaxed.cif,-0.3258042,Tb2(Al3Ag)3_gen_737_relaxed__1,7.538461538461538,1.5499570522776833
CrystalLLM-no-sg,formula_TbNd3Ho3Mg_gen_2249_relaxed__1_relaxed.cif,6.944314e-05,-0.9370350586291286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNd3Ho3Mg_gen_2249_relaxed__1_relaxed.cif,-0.014032096,TbNd3Ho3Mg_gen_2249_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_TlAgCl2_gen_5367_relaxed__1_relaxed.cif,1.0001675,-2.9345155750122385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAgCl2_gen_5367_relaxed__1_relaxed.cif,-0.97741854,TlAgCl2_gen_5367_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb5PrYSc_gen_7524_relaxed__1_relaxed.cif,-0.0006703809,-3.551515059015125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5PrYSc_gen_7524_relaxed__1_relaxed.cif,0.6189109,Tb5PrYSc_gen_7524_relaxed__1,6.0,3.927922024247863
CrystalLLM-no-sg,formula_TbErAu_gen_9190_relaxed__1_relaxed.cif,-0.00093846396,-1.629192624719929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbErAu_gen_9190_relaxed__1_relaxed.cif,-0.5850583,TbErAu_gen_9190_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Tl2In3(HgPb)3_gen_6693_relaxed__1_relaxed.cif,-0.00045181066,-0.7103407179669631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2In3(HgPb)3_gen_6693_relaxed__1_relaxed.cif,0.02057217,Tl2In3(HgPb)3_gen_6693_relaxed__1,9.75,0.9682458365518543
CrystalLLM-no-sg,formula_TlCd3Sn_gen_11688_relaxed__1_relaxed.cif,-0.0011315085,-0.95739452502213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd3Sn_gen_11688_relaxed__1_relaxed.cif,-0.0018121898,TlCd3Sn_gen_11688_relaxed__1,4.0,2.280350850198276
CrystalLLM-no-sg,formula_Tl2Te3Au2_gen_275_relaxed__1_relaxed.cif,6.0807914e-05,-0.5193928805653281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Te3Au2_gen_275_relaxed__1_relaxed.cif,-0.07692626,Tl2Te3Au2_gen_275_relaxed__1,3.7142857142857144,1.0301575072754257
CrystalLLM-no-sg,formula_TbZn4Co_gen_9992_relaxed__1_relaxed.cif,-0.0011465177,-3.210730866826318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbZn4Co_gen_9992_relaxed__1_relaxed.cif,0.15063053,TbZn4Co_gen_9992_relaxed__1,1.75,0.4330127018922193
CrystalLLM-no-sg,formula_TbNd2DySe4_gen_2113_relaxed__1_relaxed.cif,1.0011401,-2.1369454705475337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNd2DySe4_gen_2113_relaxed__1_relaxed.cif,-1.7029403,TbNd2DySe4_gen_2113_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_TiFe2PdS4_gen_2845_relaxed__1_relaxed.cif,-0.0011215806,-3.87470855820945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiFe2PdS4_gen_2845_relaxed__1_relaxed.cif,-1.0480424,TiFe2PdS4_gen_2845_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_TiZn3_gen_9204_relaxed__1_relaxed.cif,-0.00027341768,-1.3817840833333865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiZn3_gen_9204_relaxed__1_relaxed.cif,-0.19351214,TiZn3_gen_9204_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbY3Er2_gen_2170_relaxed__1_relaxed.cif,-0.0011012964,-2.917295712821896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY3Er2_gen_2170_relaxed__1_relaxed.cif,1.6554301,TbY3Er2_gen_2170_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TbHo2Cd_gen_31_relaxed__1_relaxed.cif,-0.0007575564,-5.5701051803035366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo2Cd_gen_31_relaxed__1_relaxed.cif,-0.15097758,TbHo2Cd_gen_31_relaxed__1,8.0,2.449489742783178
CrystalLLM-no-sg,formula_Tl9(Hg2Pb)2_gen_3161_relaxed__1_relaxed.cif,0.00040519983,-0.6151512212011363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl9(Hg2Pb)2_gen_3161_relaxed__1_relaxed.cif,0.019339517,Tl9(Hg2Pb)2_gen_3161_relaxed__1,5.384615384615385,2.131754840084772
CrystalLLM-no-sg,formula_TiBMoW2_gen_2690_relaxed__1_relaxed.cif,0.00072515756,-0.0181551852272355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiBMoW2_gen_2690_relaxed__1_relaxed.cif,-0.32542324,TiBMoW2_gen_2690_relaxed__1,2.4,1.8547236990991405
CrystalLLM-no-sg,formula_TbPrTm2_gen_10923_relaxed__1_relaxed.cif,-0.000975661,-2.0866690991089536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPrTm2_gen_10923_relaxed__1_relaxed.cif,0.08787033,TbPrTm2_gen_10923_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Tb2In3Br10_gen_7165_relaxed__1_relaxed.cif,0.9976233,-0.4184055112719022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2In3Br10_gen_7165_relaxed__1_relaxed.cif,-1.7218858,Tb2In3Br10_gen_7165_relaxed__1,2.6666666666666665,1.5776212754932308
CrystalLLM-no-sg,formula_TlHS_gen_5810_relaxed__1_relaxed.cif,0.99944437,-6.261265716127995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlHS_gen_5810_relaxed__1_relaxed.cif,-0.53306687,TlHS_gen_5810_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_TaTi2Cr_gen_6316_relaxed__1_relaxed.cif,0.00066608936,-5.415300034599914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTi2Cr_gen_6316_relaxed__1_relaxed.cif,0.6504197,TaTi2Cr_gen_6316_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_TbDyH2_gen_464_relaxed__1_relaxed.cif,-0.00016697124,-1.2636922901806898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyH2_gen_464_relaxed__1_relaxed.cif,-0.44966546,TbDyH2_gen_464_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tl3Bi_gen_4641_relaxed__1_relaxed.cif,0.001246389,-6.059615291179382e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Bi_gen_4641_relaxed__1_relaxed.cif,0.023467809,Tl3Bi_gen_4641_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2CeLu_gen_3994_relaxed__1_relaxed.cif,-0.00079876557,-8.761820732089309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CeLu_gen_3994_relaxed__1_relaxed.cif,0.067818895,Tb2CeLu_gen_3994_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2Pd_gen_9124_relaxed__1_relaxed.cif,-0.0014590956,-1.580035387786564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Pd_gen_9124_relaxed__1_relaxed.cif,-0.61243224,Tb2Pd_gen_9124_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Tb3Er3GeSb2_gen_8258_relaxed__1_relaxed.cif,-0.00053109974,-6.351347028020287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Er3GeSb2_gen_8258_relaxed__1_relaxed.cif,-0.83735013,Tb3Er3GeSb2_gen_8258_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-no-sg,formula_TlCdHg_gen_2250_relaxed__1_relaxed.cif,-0.0013257228,-0.2556936983156245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCdHg_gen_2250_relaxed__1_relaxed.cif,-0.025799483,TlCdHg_gen_2250_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ti(HgI3)2_gen_10758_relaxed__1_relaxed.cif,0.0008384399,-0.8789904120101288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti(HgI3)2_gen_10758_relaxed__1_relaxed.cif,-0.51421034,Ti(HgI3)2_gen_10758_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Tb8Dy7_gen_2481_relaxed__1_relaxed.cif,-0.00064165145,-4.1851130371719486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8Dy7_gen_2481_relaxed__1_relaxed.cif,0.026446551,Tb8Dy7_gen_2481_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb3Cu2Au_gen_1384_relaxed__1_relaxed.cif,7.6863915e-05,-2.199137475818809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Cu2Au_gen_1384_relaxed__1_relaxed.cif,-0.42905548,Tb3Cu2Au_gen_1384_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Ti2IrO6_gen_2322_relaxed__1_relaxed.cif,0.0012996644,-3.01658028377158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2IrO6_gen_2322_relaxed__1_relaxed.cif,-2.705713,Ti2IrO6_gen_2322_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb2Dy_gen_3038_relaxed__1_relaxed.cif,-0.0009872541,-0.3410608375147653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Dy_gen_3038_relaxed__1_relaxed.cif,0.0171597,Tb2Dy_gen_3038_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl2CdInI6_gen_3691_relaxed__1_relaxed.cif,0.9959413,-1.7757488616162591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CdInI6_gen_3691_relaxed__1_relaxed.cif,-0.53215104,Tl2CdInI6_gen_3691_relaxed__1,4.0,2.6076809620810595
CrystalLLM-no-sg,formula_TbGa(AgS2)2_gen_2659_relaxed__1_relaxed.cif,1.0005128,-0.2371564268540332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbGa(AgS2)2_gen_2659_relaxed__1_relaxed.cif,-1.1607329,TbGa(AgS2)2_gen_2659_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_TlIn5Sn4_gen_5482_relaxed__1_relaxed.cif,0.00065343827,-0.9887806191037816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlIn5Sn4_gen_5482_relaxed__1_relaxed.cif,0.023656607,TlIn5Sn4_gen_5482_relaxed__1,9.0,1.8257418583505538
CrystalLLM-no-sg,formula_TbBr4_gen_2378_relaxed__1_relaxed.cif,-0.0023396015,-3.138646851790082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbBr4_gen_2378_relaxed__1_relaxed.cif,-0.04793194,TbBr4_gen_2378_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb5Cd3_gen_3009_relaxed__1_relaxed.cif,-0.0016566962,-1.232197170554394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Cd3_gen_3009_relaxed__1_relaxed.cif,-0.0695346,Tb5Cd3_gen_3009_relaxed__1,5.25,2.165063509461097
CrystalLLM-no-sg,formula_Tb2Nd3Er7_gen_4948_relaxed__1_relaxed.cif,-0.00016222149,-0.3303494981103566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Nd3Er7_gen_4948_relaxed__1_relaxed.cif,0.12593997,Tb2Nd3Er7_gen_4948_relaxed__1,7.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_TbB2W2C_gen_3566_relaxed__1_relaxed.cif,-0.00018974394,-14.16690383634128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbB2W2C_gen_3566_relaxed__1_relaxed.cif,0.6016941,TbB2W2C_gen_3566_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-no-sg,formula_Ti5Ni3_gen_8375_relaxed__1_relaxed.cif,-0.0010440238,-3.307616653085692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti5Ni3_gen_8375_relaxed__1_relaxed.cif,-0.2666752,Ti5Ni3_gen_8375_relaxed__1,3.0,0.8660254037844386
CrystalLLM-no-sg,formula_Tb2MgS4_gen_3706_relaxed__1_relaxed.cif,0.99968374,-2.100601311822996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2MgS4_gen_3706_relaxed__1_relaxed.cif,-2.1421986,Tb2MgS4_gen_3706_relaxed__1,2.2857142857142856,1.0301575072754254
CrystalLLM-no-sg,formula_TaPbO4_gen_3905_relaxed__1_relaxed.cif,0.0035931133,-11.401926458813051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaPbO4_gen_3905_relaxed__1_relaxed.cif,-2.2453945,TaPbO4_gen_3905_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Tb3Fe6B11_gen_11317_relaxed__1_relaxed.cif,-0.0003907308,-11.007901675112365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Fe6B11_gen_11317_relaxed__1_relaxed.cif,-0.33276182,Tb3Fe6B11_gen_11317_relaxed__1,5.5,5.820223363411408
CrystalLLM-no-sg,formula_Tb8Dy3Tm7_gen_8617_relaxed__1_relaxed.cif,-0.0010126494,-0.588198802927072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8Dy3Tm7_gen_8617_relaxed__1_relaxed.cif,0.110004306,Tb8Dy3Tm7_gen_8617_relaxed__1,6.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_Tb6Te3PtSe2_gen_3140_relaxed__1_relaxed.cif,1.0008904,-0.6261312671499639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Te3PtSe2_gen_3140_relaxed__1_relaxed.cif,-1.9288049,Tb6Te3PtSe2_gen_3140_relaxed__1,2.75,1.2332207155790618
CrystalLLM-no-sg,formula_TbCuSO_gen_7909_relaxed__1_relaxed.cif,0.0023783818,-0.1900539346219689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCuSO_gen_7909_relaxed__1_relaxed.cif,-2.355633,TbCuSO_gen_7909_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Tb4PbAu_gen_7928_relaxed__1_relaxed.cif,0.0008525811,-1.8445150717169625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4PbAu_gen_7928_relaxed__1_relaxed.cif,-0.105842546,Tb4PbAu_gen_7928_relaxed__1,2.2,0.39999999999999997
CrystalLLM-no-sg,formula_Tb(BeGe)2_gen_5742_relaxed__1_relaxed.cif,0.000121325254,-0.850375199236228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(BeGe)2_gen_5742_relaxed__1_relaxed.cif,-0.459358,Tb(BeGe)2_gen_5742_relaxed__1,6.4,4.8
CrystalLLM-no-sg,formula_TbZnGa2_gen_7462_relaxed__1_relaxed.cif,0.0007850975,-0.4627900153266818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbZnGa2_gen_7462_relaxed__1_relaxed.cif,-0.40094787,TbZnGa2_gen_7462_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_TbTmGa2_gen_10374_relaxed__1_relaxed.cif,-0.001989223,-0.5390710071255865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmGa2_gen_10374_relaxed__1_relaxed.cif,-0.6454621,TbTmGa2_gen_10374_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Tb2Sc5Ni4_gen_1686_relaxed__1_relaxed.cif,-0.0007213019,-3.162867487996353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Sc5Ni4_gen_1686_relaxed__1_relaxed.cif,-0.26151818,Tb2Sc5Ni4_gen_1686_relaxed__1,3.4545454545454546,4.030872595890066
CrystalLLM-no-sg,formula_Ti2ReMo_gen_3458_relaxed__1_relaxed.cif,-0.0010358393,-4.895326684780961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2ReMo_gen_3458_relaxed__1_relaxed.cif,0.2543599,Ti2ReMo_gen_3458_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_TiZnRu2_gen_3534_relaxed__1_relaxed.cif,-0.0019218996,-9.322634602806881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiZnRu2_gen_3534_relaxed__1_relaxed.cif,-0.4576607,TiZnRu2_gen_3534_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2Ce2Dy5Er3_gen_2885_relaxed__1_relaxed.cif,-0.0010518022,-1.9838704884774647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ce2Dy5Er3_gen_2885_relaxed__1_relaxed.cif,0.70343196,Tb2Ce2Dy5Er3_gen_2885_relaxed__1,2.2857142857142856,1.1605769149479945
CrystalLLM-no-sg,formula_Tb2SmHoP4_gen_9060_relaxed__1_relaxed.cif,0.0015071556,-4.851200525484383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2SmHoP4_gen_9060_relaxed__1_relaxed.cif,-1.03126,Tb2SmHoP4_gen_9060_relaxed__1,5.5,2.8722813232690143
CrystalLLM-no-sg,formula_Tb3RhPb_gen_5118_relaxed__1_relaxed.cif,0.0003281422,-1.005540251323115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3RhPb_gen_5118_relaxed__1_relaxed.cif,-0.6477918,Tb3RhPb_gen_5118_relaxed__1,5.2,4.1182520563948
CrystalLLM-no-sg,formula_Ti6ZnHg2N_gen_1643_relaxed__1_relaxed.cif,-0.001476787,-2.0554826236563666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti6ZnHg2N_gen_1643_relaxed__1_relaxed.cif,-0.42688954,Ti6ZnHg2N_gen_1643_relaxed__1,7.0,2.3664319132398464
CrystalLLM-no-sg,formula_TiN_gen_6024_relaxed__1_relaxed.cif,-0.0023069903,2.796335760441623e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiN_gen_6024_relaxed__1_relaxed.cif,-1.790735,TiN_gen_6024_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb3Al3CrGe2_gen_2888_relaxed__1_relaxed.cif,0.00025678426,7.14053513634927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Al3CrGe2_gen_2888_relaxed__1_relaxed.cif,-0.59119576,Tb3Al3CrGe2_gen_2888_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Ti2MnCd_gen_9399_relaxed__1_relaxed.cif,-0.0018412918,-0.431751430514071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2MnCd_gen_9399_relaxed__1_relaxed.cif,-0.16878666,Ti2MnCd_gen_9399_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Tb(NiAs)2_gen_3485_relaxed__1_relaxed.cif,-0.0013793334,-0.0936360321685587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(NiAs)2_gen_3485_relaxed__1_relaxed.cif,-0.79612505,Tb(NiAs)2_gen_3485_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_TbDyHgIr_gen_6897_relaxed__1_relaxed.cif,-0.0016253367,-1.3097754008731668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyHgIr_gen_6897_relaxed__1_relaxed.cif,-0.66380906,TbDyHgIr_gen_6897_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb2PI_gen_862_relaxed__1_relaxed.cif,-0.0014387891,-2.4116729921016984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2PI_gen_862_relaxed__1_relaxed.cif,-0.7214087,Tb2PI_gen_862_relaxed__1,5.0,2.0
CrystalLLM-no-sg,formula_Tl2(SeS)3_gen_2954_relaxed__1_relaxed.cif,0.0012011826,-2.6986817914572336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2(SeS)3_gen_2954_relaxed__1_relaxed.cif,-0.54522246,Tl2(SeS)3_gen_2954_relaxed__1,3.75,1.299038105676658
CrystalLLM-no-sg,formula_TbLuIn2_gen_4770_relaxed__1_relaxed.cif,0.0006657988,-1.8378352198738968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbLuIn2_gen_4770_relaxed__1_relaxed.cif,-0.35252678,TbLuIn2_gen_4770_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Ti4AsPN_gen_9120_relaxed__1_relaxed.cif,-0.0009945221,-2.69824658096988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti4AsPN_gen_9120_relaxed__1_relaxed.cif,-0.87798333,Ti4AsPN_gen_9120_relaxed__1,3.5,1.8708286933869707
CrystalLLM-no-sg,formula_Tl3HgSb2_gen_3101_relaxed__1_relaxed.cif,-0.0008253902,-0.3646436186271145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3HgSb2_gen_3101_relaxed__1_relaxed.cif,-0.02220817,Tl3HgSb2_gen_3101_relaxed__1,5.333333333333333,2.560381915956203
CrystalLLM-no-sg,formula_TeS_gen_6490_relaxed__1_relaxed.cif,0.0015261956,-2.561487045031435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TeS_gen_6490_relaxed__1_relaxed.cif,-0.4777162,TeS_gen_6490_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Tb3Nd_gen_1653_relaxed__1_relaxed.cif,-0.0006919578,-1.1559194123549637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Nd_gen_1653_relaxed__1_relaxed.cif,0.0417511,Tb3Nd_gen_1653_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_TbTmGaAg_gen_3669_relaxed__1_relaxed.cif,-0.0013203397,-2.730570175118014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmGaAg_gen_3669_relaxed__1_relaxed.cif,0.3943812,TbTmGaAg_gen_3669_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tl2InSnAu4_gen_6707_relaxed__1_relaxed.cif,0.00040192157,-1.063277926286478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2InSnAu4_gen_6707_relaxed__1_relaxed.cif,-0.06128286,Tl2InSnAu4_gen_6707_relaxed__1,5.25,1.5612494995995996
CrystalLLM-no-sg,formula_Ti2CuO5_gen_3666_relaxed__1_relaxed.cif,-0.0015179291,-9.12973273361794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2CuO5_gen_3666_relaxed__1_relaxed.cif,-2.1255822,Ti2CuO5_gen_3666_relaxed__1,5.0,3.122498999199199
CrystalLLM-no-sg,formula_Ti2NbIr_gen_5410_relaxed__1_relaxed.cif,5.751848e-06,-0.7238272907209036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2NbIr_gen_5410_relaxed__1_relaxed.cif,-0.5752844,Ti2NbIr_gen_5410_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TiVMoRu_gen_760_relaxed__1_relaxed.cif,-0.00016338378,-1.6145124274846083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiVMoRu_gen_760_relaxed__1_relaxed.cif,-0.18064119,TiVMoRu_gen_760_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbCdPt2_gen_2445_relaxed__1_relaxed.cif,-0.0013297014,-1.0761818085200545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCdPt2_gen_2445_relaxed__1_relaxed.cif,-0.9004121,TbCdPt2_gen_2445_relaxed__1,7.5,0.8660254037844386
CrystalLLM-no-sg,formula_Tl7Te5_gen_651_relaxed__1_relaxed.cif,0.0022396147,-0.5254948309581322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl7Te5_gen_651_relaxed__1_relaxed.cif,-0.30182272,Tl7Te5_gen_651_relaxed__1,4.888888888888889,2.601044424604361
CrystalLLM-no-sg,formula_Tl4Bi2Pb3_gen_5270_relaxed__1_relaxed.cif,-0.00047808886,-0.4556345302575957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4Bi2Pb3_gen_5270_relaxed__1_relaxed.cif,0.006388977,Tl4Bi2Pb3_gen_5270_relaxed__1,8.444444444444445,1.3425606637327303
CrystalLLM-no-sg,formula_Tb(MnGe)2_gen_10158_relaxed__1_relaxed.cif,-0.002067443,-1.3343232056666985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(MnGe)2_gen_10158_relaxed__1_relaxed.cif,-0.0048380643,Tb(MnGe)2_gen_10158_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Tl2Cu2Hg_gen_9951_relaxed__1_relaxed.cif,-0.0004528761,-8.396443094828898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Cu2Hg_gen_9951_relaxed__1_relaxed.cif,0.1363489,Tl2Cu2Hg_gen_9951_relaxed__1,3.2,1.9390719429665317
CrystalLLM-no-sg,formula_Tl2In7Pb3_gen_3710_relaxed__1_relaxed.cif,0.002258651,-1.2932488484393545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2In7Pb3_gen_3710_relaxed__1_relaxed.cif,0.035047576,Tl2In7Pb3_gen_3710_relaxed__1,5.2727272727272725,2.766386191764171
CrystalLLM-no-sg,formula_TlAu2_gen_7187_relaxed__1_relaxed.cif,0.000345923,-1.4180147892556365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAu2_gen_7187_relaxed__1_relaxed.cif,0.07602695,TlAu2_gen_7187_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_TbNd2Os_gen_5619_relaxed__1_relaxed.cif,0.00022220612,-1.2803805702656432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNd2Os_gen_5619_relaxed__1_relaxed.cif,-0.030251965,TbNd2Os_gen_5619_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_Tb3Y3Tm5_gen_7333_relaxed__1_relaxed.cif,-0.0017075241,-2.756028829892644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Y3Tm5_gen_7333_relaxed__1_relaxed.cif,1.3349096,Tb3Y3Tm5_gen_7333_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_TbPdRu2C_gen_9926_relaxed__1_relaxed.cif,0.0006721392,-11.026842987924338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPdRu2C_gen_9926_relaxed__1_relaxed.cif,0.67078507,TbPdRu2C_gen_9926_relaxed__1,3.2,0.9797958971132712
CrystalLLM-no-sg,formula_Tb6Cd2Sn_gen_358_relaxed__1_relaxed.cif,-0.0004384704,-0.0349358160609934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Cd2Sn_gen_358_relaxed__1_relaxed.cif,-0.3037026,Tb6Cd2Sn_gen_358_relaxed__1,8.5,0.8660254037844386
CrystalLLM-no-sg,formula_Tb5PrAs6_gen_1140_relaxed__1_relaxed.cif,-0.0010952689,-0.0686181260200011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5PrAs6_gen_1140_relaxed__1_relaxed.cif,-0.70230556,Tb5PrAs6_gen_1140_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Tb3(DyPb)4_gen_6757_relaxed__1_relaxed.cif,-0.00093277544,-0.7620640296344767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3(DyPb)4_gen_6757_relaxed__1_relaxed.cif,-0.5345409,Tb3(DyPb)4_gen_6757_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbNd3Cd2_gen_7409_relaxed__1_relaxed.cif,-0.00031081587,-2.07956321266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNd3Cd2_gen_7409_relaxed__1_relaxed.cif,0.24777803,TbNd3Cd2_gen_7409_relaxed__1,7.428571428571429,3.4582052676886295
CrystalLLM-no-sg,formula_TbPRhO_gen_42_relaxed__1_relaxed.cif,-0.00026644394,-6.83535286368175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPRhO_gen_42_relaxed__1_relaxed.cif,-1.9004132,TbPRhO_gen_42_relaxed__1,1.75,1.299038105676658
CrystalLLM-no-sg,formula_TbTmHgOs_gen_2731_relaxed__1_relaxed.cif,7.013604e-05,-1.5381081113065245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmHgOs_gen_2731_relaxed__1_relaxed.cif,-0.036489457,TbTmHgOs_gen_2731_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TaTiIrOs_gen_8461_relaxed__1_relaxed.cif,-0.0014712922,-5.559897900708707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTiIrOs_gen_8461_relaxed__1_relaxed.cif,0.5309416,TaTiIrOs_gen_8461_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ti3SnH3_gen_1076_relaxed__1_relaxed.cif,-0.0006996505,-3.1995099669537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3SnH3_gen_1076_relaxed__1_relaxed.cif,-0.4631164,Ti3SnH3_gen_1076_relaxed__1,5.285714285714286,3.282607226593159
CrystalLLM-no-sg,formula_TiAl3Co_gen_7276_relaxed__1_relaxed.cif,0.00020746514,-3.9455339319997664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiAl3Co_gen_7276_relaxed__1_relaxed.cif,-0.46250248,TiAl3Co_gen_7276_relaxed__1,7.2,2.785677655436824
CrystalLLM-no-sg,formula_Tb4Nd3Cd_gen_3697_relaxed__1_relaxed.cif,-0.0005723536,-3.1401592683642003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Nd3Cd_gen_3697_relaxed__1_relaxed.cif,0.29496154,Tb4Nd3Cd_gen_3697_relaxed__1,4.285714285714286,2.3733211036908783
CrystalLLM-no-sg,formula_Tl2MoCl6_gen_2157_relaxed__1_relaxed.cif,0.010724604,-0.8809761346831465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2MoCl6_gen_2157_relaxed__1_relaxed.cif,-1.3645284,Tl2MoCl6_gen_2157_relaxed__1,3.3333333333333335,3.39934634239519
CrystalLLM-no-sg,formula_TbScTlS_gen_6892_relaxed__1_relaxed.cif,0.00020872056,-2.406049419437104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbScTlS_gen_6892_relaxed__1_relaxed.cif,-1.2458178,TbScTlS_gen_6892_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ti5Cd2H3_gen_10242_relaxed__1_relaxed.cif,-0.0016793348,-7.545906225001216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti5Cd2H3_gen_10242_relaxed__1_relaxed.cif,-0.32007343,Ti5Cd2H3_gen_10242_relaxed__1,6.0,3.286335345030997
CrystalLLM-no-sg,formula_Ti3Hg_gen_4383_relaxed__1_relaxed.cif,-0.0012505054,-6.591659303045115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3Hg_gen_4383_relaxed__1_relaxed.cif,0.003395021,Ti3Hg_gen_4383_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ti2InPd_gen_4631_relaxed__1_relaxed.cif,-8.492172e-05,4.607925853586869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2InPd_gen_4631_relaxed__1_relaxed.cif,-0.3806216,Ti2InPd_gen_4631_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_TbTmPdRu_gen_10552_relaxed__1_relaxed.cif,-0.00016555935,-0.5741194083117536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmPdRu_gen_10552_relaxed__1_relaxed.cif,-0.04456377,TbTmPdRu_gen_10552_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TbDyYHo_gen_4873_relaxed__1_relaxed.cif,-0.00091231614,-1.3709033885910198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyYHo_gen_4873_relaxed__1_relaxed.cif,0.05957073,TbDyYHo_gen_4873_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_TbSmMgCd_gen_10209_relaxed__1_relaxed.cif,-0.00047027692,-2.215852518483868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSmMgCd_gen_10209_relaxed__1_relaxed.cif,0.58808196,TbSmMgCd_gen_10209_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TbZrRh2_gen_11854_relaxed__1_relaxed.cif,-0.0016157627,-8.631927936120186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbZrRh2_gen_11854_relaxed__1_relaxed.cif,-0.8553945,TbZrRh2_gen_11854_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Tb3Al3Si2Ir_gen_9658_relaxed__1_relaxed.cif,0.00055925176,-1.3831286228847812e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Al3Si2Ir_gen_9658_relaxed__1_relaxed.cif,-0.8502705,Tb3Al3Si2Ir_gen_9658_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Tb2(DyY)3_gen_10478_relaxed__1_relaxed.cif,-0.000680238,-2.078761546816496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2(DyY)3_gen_10478_relaxed__1_relaxed.cif,0.12969083,Tb2(DyY)3_gen_10478_relaxed__1,6.4,1.4966629547095764
CrystalLLM-no-sg,formula_TbDy5Tm3_gen_8603_relaxed__1_relaxed.cif,-0.0011173934,-0.6178862315023068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDy5Tm3_gen_8603_relaxed__1_relaxed.cif,0.014293805,TbDy5Tm3_gen_8603_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb3Dy_gen_801_relaxed__1_relaxed.cif,-0.0011193752,-0.3567003526293241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Dy_gen_801_relaxed__1_relaxed.cif,0.022552103,Tb3Dy_gen_801_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl3Hg2Pb_gen_1829_relaxed__1_relaxed.cif,-0.0006458163,-4.489553880746357e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Hg2Pb_gen_1829_relaxed__1_relaxed.cif,-0.009314552,Tl3Hg2Pb_gen_1829_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb4SnSe3_gen_10134_relaxed__1_relaxed.cif,0.01860622,-1.7188935116544342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4SnSe3_gen_10134_relaxed__1_relaxed.cif,-1.801026,Tb4SnSe3_gen_10134_relaxed__1,3.4444444444444446,1.7069212773041353
CrystalLLM-no-sg,formula_Tl2NiPbO6_gen_11904_relaxed__1_relaxed.cif,0.99869597,-0.3802935457395168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2NiPbO6_gen_11904_relaxed__1_relaxed.cif,-0.88938844,Tl2NiPbO6_gen_11904_relaxed__1,2.4,1.8547236990991407
CrystalLLM-no-sg,formula_Tb4(SmSn)3_gen_957_relaxed__1_relaxed.cif,0.0010391176,-1.1311511401563474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4(SmSn)3_gen_957_relaxed__1_relaxed.cif,-0.6658529,Tb4(SmSn)3_gen_957_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl2AsAu_gen_4179_relaxed__1_relaxed.cif,0.00036068633,-0.2847759176008857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2AsAu_gen_4179_relaxed__1_relaxed.cif,0.021173745,Tl2AsAu_gen_4179_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TiInPd4_gen_11488_relaxed__1_relaxed.cif,-0.00083302706,-0.7436049665869985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiInPd4_gen_11488_relaxed__1_relaxed.cif,-0.6156243,TiInPd4_gen_11488_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_TbInCo2_gen_5430_relaxed__1_relaxed.cif,-0.0011259913,-8.453101012686089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbInCo2_gen_5430_relaxed__1_relaxed.cif,-0.25025147,TbInCo2_gen_5430_relaxed__1,4.5,1.118033988749895
CrystalLLM-no-sg,formula_TiMoO5F_gen_69_relaxed__1_relaxed.cif,0.0012789667,-3.5945167801720315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiMoO5F_gen_69_relaxed__1_relaxed.cif,-1.7064584,TiMoO5F_gen_69_relaxed__1,2.25,1.5612494995995996
CrystalLLM-no-sg,formula_TbSm2Ho_gen_2311_relaxed__1_relaxed.cif,-0.00066178665,-2.3602671049128734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSm2Ho_gen_2311_relaxed__1_relaxed.cif,0.14980054,TbSm2Ho_gen_2311_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Tl2CdHg_gen_8062_relaxed__1_relaxed.cif,-0.0009063855,-0.2300668002089128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CdHg_gen_8062_relaxed__1_relaxed.cif,-0.0033524036,Tl2CdHg_gen_8062_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbDyZnGa_gen_5833_relaxed__1_relaxed.cif,-0.0017491803,-2.2504754861724168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyZnGa_gen_5833_relaxed__1_relaxed.cif,-0.36822313,TbDyZnGa_gen_5833_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_TlCd3_gen_2566_relaxed__1_relaxed.cif,-0.0030717552,-0.0962365811847608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd3_gen_2566_relaxed__1_relaxed.cif,-0.0059227794,TlCd3_gen_2566_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2Be2SiRh5_gen_293_relaxed__1_relaxed.cif,-0.00041124225,-2.128600823828468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Be2SiRh5_gen_293_relaxed__1_relaxed.cif,-0.71122694,Tb2Be2SiRh5_gen_293_relaxed__1,4.666666666666667,2.211083193570267
CrystalLLM-no-sg,formula_TbCdHg5_gen_9345_relaxed__1_relaxed.cif,-0.0017701983,-0.8211072122462235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCdHg5_gen_9345_relaxed__1_relaxed.cif,-0.26896086,TbCdHg5_gen_9345_relaxed__1,6.666666666666667,1.8856180831641267
CrystalLLM-no-sg,formula_Tb2Nd_gen_2356_relaxed__1_relaxed.cif,-0.0004123561,-1.5008662297376545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Nd_gen_2356_relaxed__1_relaxed.cif,0.025713041,Tb2Nd_gen_2356_relaxed__1,9.0,0.0
CrystalLLM-no-sg,formula_Ti2Se3_gen_8040_relaxed__1_relaxed.cif,0.0004571341,-6.34123382391611e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Se3_gen_8040_relaxed__1_relaxed.cif,-1.3842138,Ti2Se3_gen_8040_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Tb4NdDy3_gen_11809_relaxed__1_relaxed.cif,-0.00090463087,-1.2928979675416945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4NdDy3_gen_11809_relaxed__1_relaxed.cif,0.26022848,Tb4NdDy3_gen_11809_relaxed__1,4.0,1.9364916731037085
CrystalLLM-no-sg,formula_Tb2(YEr)3_gen_3807_relaxed__1_relaxed.cif,-0.0008738078,-2.7786313066797934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2(YEr)3_gen_3807_relaxed__1_relaxed.cif,0.5009022,Tb2(YEr)3_gen_3807_relaxed__1,5.714285714285714,3.534090536243709
CrystalLLM-no-sg,formula_Tl5(SbI4)3_gen_8242_relaxed__1_relaxed.cif,0.9989135,-0.4668163748193998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5(SbI4)3_gen_8242_relaxed__1_relaxed.cif,-0.54821754,Tl5(SbI4)3_gen_8242_relaxed__1,3.45,2.43874967965144
CrystalLLM-no-sg,formula_Tb2Ge2Pt_gen_5874_relaxed__1_relaxed.cif,0.00036806613,-0.4817100829217844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ge2Pt_gen_5874_relaxed__1_relaxed.cif,-0.9932579,Tb2Ge2Pt_gen_5874_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_Tl3CdTe4_gen_8381_relaxed__1_relaxed.cif,0.9968368,-1.0332060733408035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3CdTe4_gen_8381_relaxed__1_relaxed.cif,0.045724124,Tl3CdTe4_gen_8381_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_TbBe2CoIr_gen_9244_relaxed__1_relaxed.cif,-0.0012476519,-3.990293326160689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbBe2CoIr_gen_9244_relaxed__1_relaxed.cif,-0.48964682,TbBe2CoIr_gen_9244_relaxed__1,6.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_Tb2In2(SnTe3)3_gen_2059_relaxed__1_relaxed.cif,0.0003725849,-0.2930639987402508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2In2(SnTe3)3_gen_2059_relaxed__1_relaxed.cif,-0.96456456,Tb2In2(SnTe3)3_gen_2059_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_TbMgPd2_gen_8996_relaxed__1_relaxed.cif,0.00014666095,-4.5177580496524365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbMgPd2_gen_8996_relaxed__1_relaxed.cif,-0.70373523,TbMgPd2_gen_8996_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_TbLu2Al_gen_8316_relaxed__1_relaxed.cif,-0.00030803308,-4.112129826855007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbLu2Al_gen_8316_relaxed__1_relaxed.cif,-0.11392662,TbLu2Al_gen_8316_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_TlAgSe2_gen_9709_relaxed__1_relaxed.cif,0.99944794,-0.0691960724660029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAgSe2_gen_9709_relaxed__1_relaxed.cif,-0.25384516,TlAgSe2_gen_9709_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Tb3Zn2Pt_gen_3422_relaxed__1_relaxed.cif,-0.002325248,-3.351932725504012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Zn2Pt_gen_3422_relaxed__1_relaxed.cif,-0.552343,Tb3Zn2Pt_gen_3422_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_Tl2NiF5_gen_5812_relaxed__1_relaxed.cif,-7.819384e-06,-3.671349437915572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2NiF5_gen_5812_relaxed__1_relaxed.cif,-1.589695,Tl2NiF5_gen_5812_relaxed__1,2.5,2.29128784747792
CrystalLLM-no-sg,formula_Tb2CdP_gen_7299_relaxed__1_relaxed.cif,-0.00061021,-0.0690709989460603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CdP_gen_7299_relaxed__1_relaxed.cif,-0.9224411,Tb2CdP_gen_7299_relaxed__1,9.5,1.5
CrystalLLM-no-sg,formula_Tl2CuSnS4_gen_5903_relaxed__1_relaxed.cif,0.0024799444,-1.593030079272256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CuSnS4_gen_5903_relaxed__1_relaxed.cif,-0.60421777,Tl2CuSnS4_gen_5903_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_Tb2PrNd_gen_2428_relaxed__1_relaxed.cif,-0.0005797744,-7.638852797487943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2PrNd_gen_2428_relaxed__1_relaxed.cif,0.11429933,Tb2PrNd_gen_2428_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Tb2Pr2P2CO13_gen_9840_relaxed__1_relaxed.cif,0.99980855,-0.0782696960605094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Pr2P2CO13_gen_9840_relaxed__1_relaxed.cif,-2.9600325,Tb2Pr2P2CO13_gen_9840_relaxed__1,2.1,1.3
CrystalLLM-no-sg,formula_Tl2NiCl4_gen_7719_relaxed__1_relaxed.cif,0.029338766,-0.9298257978674525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2NiCl4_gen_7719_relaxed__1_relaxed.cif,-1.0515145,Tl2NiCl4_gen_7719_relaxed__1,3.4285714285714284,1.049781318335648
CrystalLLM-no-sg,formula_TiPRh2_gen_11930_relaxed__1_relaxed.cif,-0.00061746687,-3.191610521815387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiPRh2_gen_11930_relaxed__1_relaxed.cif,-0.7860261,TiPRh2_gen_11930_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb3PrYSc_gen_527_relaxed__1_relaxed.cif,-0.00038833916,-2.2420947887523144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3PrYSc_gen_527_relaxed__1_relaxed.cif,0.14204574,Tb3PrYSc_gen_527_relaxed__1,7.0,3.1622776601683795
CrystalLLM-no-sg,formula_TaW3_gen_4750_relaxed__1_relaxed.cif,0.00018047169,-3.435681277607048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaW3_gen_4750_relaxed__1_relaxed.cif,0.24696249,TaW3_gen_4750_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_TbSb2_gen_9782_relaxed__1_relaxed.cif,-0.0018125102,-0.498561357604515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSb2_gen_9782_relaxed__1_relaxed.cif,-0.88552797,TbSb2_gen_9782_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Ti2IrOs_gen_2839_relaxed__1_relaxed.cif,-0.0011828914,-1.5312626733069497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2IrOs_gen_2839_relaxed__1_relaxed.cif,-0.834947,Ti2IrOs_gen_2839_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TaRuPt2_gen_8569_relaxed__1_relaxed.cif,-0.0006615333,-2.531620502410441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaRuPt2_gen_8569_relaxed__1_relaxed.cif,-0.5337231,TaRuPt2_gen_8569_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_TbCuP2Rh_gen_4904_relaxed__1_relaxed.cif,-0.0010595694,-0.1616803937440442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCuP2Rh_gen_4904_relaxed__1_relaxed.cif,-0.9470532,TbCuP2Rh_gen_4904_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Tb4GeTe2P_gen_7123_relaxed__1_relaxed.cif,0.014623813,-2.5959015858500063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4GeTe2P_gen_7123_relaxed__1_relaxed.cif,-1.3516163,Tb4GeTe2P_gen_7123_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_Tb3Y2Tl_gen_11086_relaxed__1_relaxed.cif,-0.0010722689,-1.3895153847798394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Y2Tl_gen_11086_relaxed__1_relaxed.cif,-0.19084567,Tb3Y2Tl_gen_11086_relaxed__1,3.6666666666666665,2.42670329642684
CrystalLLM-no-sg,formula_TiGaRh2_gen_8404_relaxed__1_relaxed.cif,-0.0009439625,-1.4413670753880123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiGaRh2_gen_8404_relaxed__1_relaxed.cif,-0.87310374,TiGaRh2_gen_8404_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbMgSc6_gen_5906_relaxed__1_relaxed.cif,-0.0006734617,-4.055870146051586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbMgSc6_gen_5906_relaxed__1_relaxed.cif,0.6894022,TbMgSc6_gen_5906_relaxed__1,3.090909090909091,1.2398346997259868
CrystalLLM-no-sg,formula_TlInCl3_gen_10268_relaxed__1_relaxed.cif,0.006894678,-6.360916275995281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlInCl3_gen_10268_relaxed__1_relaxed.cif,-1.4153254,TlInCl3_gen_10268_relaxed__1,3.0,1.5491933384829668
CrystalLLM-no-sg,formula_TiIn2Au_gen_2987_relaxed__1_relaxed.cif,0.00092545524,-0.7714093653003868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiIn2Au_gen_2987_relaxed__1_relaxed.cif,-0.15733522,TiIn2Au_gen_2987_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Tb2Co2Ge2C_gen_11032_relaxed__1_relaxed.cif,-3.8832426e-05,-8.981710850190955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Co2Ge2C_gen_11032_relaxed__1_relaxed.cif,-0.17743906,Tb2Co2Ge2C_gen_11032_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Tb2Y5In_gen_1257_relaxed__1_relaxed.cif,9.5095485e-05,-2.9090085735907034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Y5In_gen_1257_relaxed__1_relaxed.cif,-0.13379575,Tb2Y5In_gen_1257_relaxed__1,4.222222222222222,2.0427529234278037
CrystalLLM-no-sg,formula_Tb3Nd(SmTe2)4_gen_4684_relaxed__1_relaxed.cif,0.0007841587,-1.6219779410015935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Nd(SmTe2)4_gen_4684_relaxed__1_relaxed.cif,-1.2954355,Tb3Nd(SmTe2)4_gen_4684_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb2Zn4Ag13Au_gen_6124_relaxed__1_relaxed.cif,-0.00021359697,-2.771319579264955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Zn4Ag13Au_gen_6124_relaxed__1_relaxed.cif,-0.42317817,Tb2Zn4Ag13Au_gen_6124_relaxed__1,4.65,2.17428149051589
CrystalLLM-no-sg,formula_Tb3CeO6_gen_6902_relaxed__1_relaxed.cif,9.198487e-05,-2.066503912116313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3CeO6_gen_6902_relaxed__1_relaxed.cif,-3.2624257,Tb3CeO6_gen_6902_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TlAgPd_gen_9947_relaxed__1_relaxed.cif,-0.002721928,-1.5544401799689802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAgPd_gen_9947_relaxed__1_relaxed.cif,-0.044543356,TlAgPd_gen_9947_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb5Hg(PdPt)2_gen_9791_relaxed__1_relaxed.cif,-0.0019218586,-1.0656872668963828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Hg(PdPt)2_gen_9791_relaxed__1_relaxed.cif,-0.7122171,Tb5Hg(PdPt)2_gen_9791_relaxed__1,4.666666666666667,2.6246692913372702
CrystalLLM-no-sg,formula_Tb5Er5Sc_gen_2036_relaxed__1_relaxed.cif,-0.000980895,-1.6445898683077895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Er5Sc_gen_2036_relaxed__1_relaxed.cif,0.01303798,Tb5Er5Sc_gen_2036_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb3Nd2DySe6_gen_7584_relaxed__1_relaxed.cif,0.9999876,-1.9381576659441304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Nd2DySe6_gen_7584_relaxed__1_relaxed.cif,-1.9072816,Tb3Nd2DySe6_gen_7584_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-no-sg,formula_TbHo3Re2Si3_gen_6830_relaxed__1_relaxed.cif,-0.00015732273,-1.2839419021062453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo3Re2Si3_gen_6830_relaxed__1_relaxed.cif,-0.5641668,TbHo3Re2Si3_gen_6830_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-no-sg,formula_Tl4SbO5_gen_9320_relaxed__1_relaxed.cif,0.0006545149,-7.3813533474121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4SbO5_gen_9320_relaxed__1_relaxed.cif,-0.98798263,Tl4SbO5_gen_9320_relaxed__1,4.2,3.3105890714493698
CrystalLLM-no-sg,formula_TbBr2_gen_5388_relaxed__1_relaxed.cif,-0.0052358657,-0.7110033651677995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbBr2_gen_5388_relaxed__1_relaxed.cif,-1.7820222,TbBr2_gen_5388_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_TlGa3_gen_4747_relaxed__1_relaxed.cif,-0.0013986379,-0.1365376858366365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlGa3_gen_4747_relaxed__1_relaxed.cif,-0.03539388,TlGa3_gen_4747_relaxed__1,4.5,0.8660254037844386
CrystalLLM-no-sg,formula_TlAg(SbBr4)2_gen_2961_relaxed__1_relaxed.cif,0.99820626,-0.266747653177932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAg(SbBr4)2_gen_2961_relaxed__1_relaxed.cif,-0.8714497,TlAg(SbBr4)2_gen_2961_relaxed__1,1.6666666666666667,1.0274023338281628
CrystalLLM-no-sg,formula_Tb3Mg2Ga_gen_11757_relaxed__1_relaxed.cif,-0.0006482899,-0.5238091400283562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Mg2Ga_gen_11757_relaxed__1_relaxed.cif,-0.26824963,Tb3Mg2Ga_gen_11757_relaxed__1,9.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb3Ag2Au3_gen_7783_relaxed__1_relaxed.cif,-0.00018074736,-1.200534404295197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Ag2Au3_gen_7783_relaxed__1_relaxed.cif,-0.6628792,Tb3Ag2Au3_gen_7783_relaxed__1,8.0,2.943920288775949
CrystalLLM-no-sg,formula_Ti8Nb_gen_3070_relaxed__1_relaxed.cif,0.001974605,-1.0810744580506407e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti8Nb_gen_3070_relaxed__1_relaxed.cif,0.02984269,Ti8Nb_gen_3070_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_TiNbB4Mo_gen_1752_relaxed__1_relaxed.cif,-0.00012113899,-1.3948717442644831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNbB4Mo_gen_1752_relaxed__1_relaxed.cif,-0.6847693,TiNbB4Mo_gen_1752_relaxed__1,3.4285714285714284,1.9166296949998198
CrystalLLM-no-sg,formula_TaTiRe_gen_3924_relaxed__1_relaxed.cif,-0.0006875545,-4.844413598693285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTiRe_gen_3924_relaxed__1_relaxed.cif,0.93350434,TaTiRe_gen_3924_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TbHo2Ir9_gen_8139_relaxed__1_relaxed.cif,-0.00037249923,-1.2669426147995633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo2Ir9_gen_8139_relaxed__1_relaxed.cif,-0.5831977,TbHo2Ir9_gen_8139_relaxed__1,9.5,0.8660254037844386
CrystalLLM-no-sg,formula_TiCuF6_gen_9975_relaxed__1_relaxed.cif,1.0020458,-0.0946152499122558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCuF6_gen_9975_relaxed__1_relaxed.cif,-3.0143335,TiCuF6_gen_9975_relaxed__1,2.5,1.5811388300841898
CrystalLLM-no-sg,formula_TbNdRh2_gen_1049_relaxed__1_relaxed.cif,-0.0011601336,-0.4384201971090596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdRh2_gen_1049_relaxed__1_relaxed.cif,-0.79683936,TbNdRh2_gen_1049_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TlBr5_gen_1944_relaxed__1_relaxed.cif,0.002098363,-1.9370207739943488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlBr5_gen_1944_relaxed__1_relaxed.cif,-0.48054624,TlBr5_gen_1944_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb3Cd(Si3Rh5)2_gen_5068_relaxed__1_relaxed.cif,0.00039480254,-1.7211864413383364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Cd(Si3Rh5)2_gen_5068_relaxed__1_relaxed.cif,-0.92736864,Tb3Cd(Si3Rh5)2_gen_5068_relaxed__1,4.5,1.8333333333333333
CrystalLLM-no-sg,formula_Tl2GaSiAu6_gen_6796_relaxed__1_relaxed.cif,0.0006779842,-3.276827820333496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2GaSiAu6_gen_6796_relaxed__1_relaxed.cif,0.01880771,Tl2GaSiAu6_gen_6796_relaxed__1,4.0,2.4037008503093262
CrystalLLM-no-sg,formula_TiI4_gen_947_relaxed__1_relaxed.cif,-0.002526939,-2.1013749385904235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiI4_gen_947_relaxed__1_relaxed.cif,-0.20284559,TiI4_gen_947_relaxed__1,3.2,1.469693845669907
CrystalLLM-no-sg,formula_TbSi_gen_2070_relaxed__1_relaxed.cif,5.208701e-05,-1.4784402114922757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSi_gen_2070_relaxed__1_relaxed.cif,-0.6391705,TbSi_gen_2070_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbY2CdC_gen_1620_relaxed__1_relaxed.cif,-0.0009844154,-2.0084118427775706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY2CdC_gen_1620_relaxed__1_relaxed.cif,-0.25100636,TbY2CdC_gen_1620_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_Tb2Be4Si3Rh_gen_211_relaxed__1_relaxed.cif,0.00040344894,-4.028106213610686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Be4Si3Rh_gen_211_relaxed__1_relaxed.cif,-0.5975638,Tb2Be4Si3Rh_gen_211_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-no-sg,formula_TiMn2PO7_gen_4746_relaxed__1_relaxed.cif,0.99891806,-0.1484943450148205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiMn2PO7_gen_4746_relaxed__1_relaxed.cif,-2.5097315,TiMn2PO7_gen_4746_relaxed__1,2.1818181818181817,1.5850541612875175
CrystalLLM-no-sg,formula_Tb3Sc4Te5_gen_4793_relaxed__1_relaxed.cif,-0.0008885078,-2.842825436593468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Sc4Te5_gen_4793_relaxed__1_relaxed.cif,-0.8548758,Tb3Sc4Te5_gen_4793_relaxed__1,6.153846153846154,2.5067954979692804
CrystalLLM-no-sg,formula_Tb3PrSmEr_gen_9999_relaxed__1_relaxed.cif,-0.0009313375,-0.4098080405685651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3PrSmEr_gen_9999_relaxed__1_relaxed.cif,0.023049563,Tb3PrSmEr_gen_9999_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbCe_gen_3449_relaxed__1_relaxed.cif,-0.00052584335,-0.202616957596194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCe_gen_3449_relaxed__1_relaxed.cif,0.12045565,TbCe_gen_3449_relaxed__1,11.2,0.9797958971132713
CrystalLLM-no-sg,formula_TbEr3(CuRh3)4_gen_9916_relaxed__1_relaxed.cif,0.00011115521,-3.1897291013321825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEr3(CuRh3)4_gen_9916_relaxed__1_relaxed.cif,-0.48137215,TbEr3(CuRh3)4_gen_9916_relaxed__1,6.722222222222222,1.9092044752710648
CrystalLLM-no-sg,formula_Tb2BeCu8Ni_gen_2956_relaxed__1_relaxed.cif,0.00037039816,-2.1070669324395763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2BeCu8Ni_gen_2956_relaxed__1_relaxed.cif,-0.17803605,Tb2BeCu8Ni_gen_2956_relaxed__1,8.0,3.0550504633038935
CrystalLLM-no-sg,formula_Tb6Ge3P2Cl_gen_4399_relaxed__1_relaxed.cif,-0.0019942038,-0.5657123180464005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Ge3P2Cl_gen_4399_relaxed__1_relaxed.cif,-1.0700561,Tb6Ge3P2Cl_gen_4399_relaxed__1,3.6666666666666665,1.1055415967851334
CrystalLLM-no-sg,formula_TbSm3Mg8_gen_7317_relaxed__1_relaxed.cif,-0.00021288171,-0.4930642035836515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSm3Mg8_gen_7317_relaxed__1_relaxed.cif,-0.01984696,TbSm3Mg8_gen_7317_relaxed__1,6.181818181818182,2.9792672014861705
CrystalLLM-no-sg,formula_Tb2Al2BOs2_gen_7039_relaxed__1_relaxed.cif,1.8626451e-08,-5.486847996573584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Al2BOs2_gen_7039_relaxed__1_relaxed.cif,-0.31979084,Tb2Al2BOs2_gen_7039_relaxed__1,3.3333333333333335,1.7950549357115013
CrystalLLM-no-sg,formula_TlAuI3_gen_5634_relaxed__1_relaxed.cif,0.9869909,-0.6331763782528959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAuI3_gen_5634_relaxed__1_relaxed.cif,-0.4221864,TlAuI3_gen_5634_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_TeAuBrF5_gen_3202_relaxed__1_relaxed.cif,-0.0011508279,-7.511638475561816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TeAuBrF5_gen_3202_relaxed__1_relaxed.cif,-1.7223217,TeAuBrF5_gen_3202_relaxed__1,2.0,0.8660254037844386
CrystalLLM-no-sg,formula_Tb2NdY_gen_6795_relaxed__1_relaxed.cif,-0.00072657317,-2.3271945960017653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2NdY_gen_6795_relaxed__1_relaxed.cif,0.10861197,Tb2NdY_gen_6795_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Tb4CePrDy2_gen_4105_relaxed__1_relaxed.cif,-0.00074193627,-0.9926275709326954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4CePrDy2_gen_4105_relaxed__1_relaxed.cif,0.05131857,Tb4CePrDy2_gen_4105_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb2Sc3Co(GeH)2_gen_9954_relaxed__1_relaxed.cif,-0.00075915083,-3.176670945735206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Sc3Co(GeH)2_gen_9954_relaxed__1_relaxed.cif,-0.5876799,Tb2Sc3Co(GeH)2_gen_9954_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-no-sg,formula_Tb2CuAu_gen_2107_relaxed__1_relaxed.cif,-0.00078547746,-0.4075909545770367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CuAu_gen_2107_relaxed__1_relaxed.cif,-0.54482865,Tb2CuAu_gen_2107_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbY3Ir2_gen_29_relaxed__1_relaxed.cif,-0.0003638342,-1.0864569111200415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY3Ir2_gen_29_relaxed__1_relaxed.cif,-0.68790805,TbY3Ir2_gen_29_relaxed__1,6.666666666666667,1.8856180831641267
CrystalLLM-no-sg,formula_TbMn2Ge2C_gen_1560_relaxed__1_relaxed.cif,0.00026540458,-2.290030490666312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbMn2Ge2C_gen_1560_relaxed__1_relaxed.cif,-0.4106521,TbMn2Ge2C_gen_1560_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_Te4Pd_gen_2214_relaxed__1_relaxed.cif,0.0017760769,-2.2172572670562087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te4Pd_gen_2214_relaxed__1_relaxed.cif,-0.28846824,Te4Pd_gen_2214_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_Tb3TmO6_gen_9979_relaxed__1_relaxed.cif,1.0002973,-2.692362978849883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3TmO6_gen_9979_relaxed__1_relaxed.cif,-3.9569125,Tb3TmO6_gen_9979_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_TbCuAgGe2_gen_7608_relaxed__1_relaxed.cif,-8.266047e-05,-1.9090791067194457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCuAgGe2_gen_7608_relaxed__1_relaxed.cif,-0.44679183,TbCuAgGe2_gen_7608_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_Tl5Hg2_gen_5127_relaxed__1_relaxed.cif,-0.0003084913,-0.2476350894025104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5Hg2_gen_5127_relaxed__1_relaxed.cif,0.0041281134,Tl5Hg2_gen_5127_relaxed__1,5.714285714285714,1.4846149779161804
CrystalLLM-no-sg,formula_Tb2Sm3Er_gen_2206_relaxed__1_relaxed.cif,-0.0008391887,-0.6886365031445228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Sm3Er_gen_2206_relaxed__1_relaxed.cif,0.020195201,Tb2Sm3Er_gen_2206_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2Al_gen_9944_relaxed__1_relaxed.cif,-0.00062026083,-0.5714543440413029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Al_gen_9944_relaxed__1_relaxed.cif,-0.23886138,Tb2Al_gen_9944_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb2NdHo_gen_3323_relaxed__1_relaxed.cif,-0.0006720647,-0.3412815330770296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2NdHo_gen_3323_relaxed__1_relaxed.cif,0.017404228,Tb2NdHo_gen_3323_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlHgBr_gen_11094_relaxed__1_relaxed.cif,-0.0010253191,-0.0854092687749538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlHgBr_gen_11094_relaxed__1_relaxed.cif,-0.47683278,TlHgBr_gen_11094_relaxed__1,5.5,2.0615528128088303
CrystalLLM-no-sg,formula_TiV(PbO3)2_gen_7130_relaxed__1_relaxed.cif,0.9972397,-0.6644309952396226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiV(PbO3)2_gen_7130_relaxed__1_relaxed.cif,-2.2915816,TiV(PbO3)2_gen_7130_relaxed__1,2.1,0.9433981132056604
CrystalLLM-no-sg,formula_Tb2CeRu_gen_2582_relaxed__1_relaxed.cif,-0.0009523593,-1.703578643806543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CeRu_gen_2582_relaxed__1_relaxed.cif,-0.23952773,Tb2CeRu_gen_2582_relaxed__1,6.5,3.774917217635375
CrystalLLM-no-sg,formula_Tb2CuNi3Ge4_gen_9911_relaxed__1_relaxed.cif,-0.00038541108,-0.0805010073017744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CuNi3Ge4_gen_9911_relaxed__1_relaxed.cif,-0.6535941,Tb2CuNi3Ge4_gen_9911_relaxed__1,6.222222222222222,4.802262841105403
CrystalLLM-no-sg,formula_Tb(Y2Ni)3_gen_11832_relaxed__1_relaxed.cif,-0.00042248517,-1.481239857780953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(Y2Ni)3_gen_11832_relaxed__1_relaxed.cif,-0.17205659,Tb(Y2Ni)3_gen_11832_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_Ti2Bi4WO13_gen_2386_relaxed__1_relaxed.cif,0.999979,-0.2204407337239974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Bi4WO13_gen_2386_relaxed__1_relaxed.cif,-2.1602185,Ti2Bi4WO13_gen_2386_relaxed__1,2.4444444444444446,1.3005222123021805
CrystalLLM-no-sg,formula_TiCuPt2_gen_6791_relaxed__1_relaxed.cif,-0.0014402829,-1.4433229259231308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCuPt2_gen_6791_relaxed__1_relaxed.cif,-0.70262253,TiCuPt2_gen_6791_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_TbHoCu2_gen_62_relaxed__1_relaxed.cif,0.0025383085,-1.2738262800670834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHoCu2_gen_62_relaxed__1_relaxed.cif,-0.23108828,TbHoCu2_gen_62_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Te4Mo(WSe)2_gen_9098_relaxed__1_relaxed.cif,0.99372935,-0.056860407143318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te4Mo(WSe)2_gen_9098_relaxed__1_relaxed.cif,-0.45536494,Te4Mo(WSe)2_gen_9098_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb2(GeIr)3_gen_5902_relaxed__1_relaxed.cif,0.00076485425,-2.0577663153542183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2(GeIr)3_gen_5902_relaxed__1_relaxed.cif,-0.91407096,Tb2(GeIr)3_gen_5902_relaxed__1,4.571428571428571,2.3211538298959886
CrystalLLM-no-sg,formula_Tl5Hg4Au_gen_1026_relaxed__1_relaxed.cif,0.00016589463,-1.3227393874136493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5Hg4Au_gen_1026_relaxed__1_relaxed.cif,0.01601842,Tl5Hg4Au_gen_1026_relaxed__1,6.0,4.330127018922194
CrystalLLM-no-sg,formula_Tl3Sb2_gen_10362_relaxed__1_relaxed.cif,0.0004965216,-0.2005854465657532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Sb2_gen_10362_relaxed__1_relaxed.cif,0.027099043,Tl3Sb2_gen_10362_relaxed__1,4.0,4.09878030638384
CrystalLLM-no-sg,formula_TbSmDy2_gen_11743_relaxed__1_relaxed.cif,-0.0009439066,-2.357452613375268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSmDy2_gen_11743_relaxed__1_relaxed.cif,0.13896045,TbSmDy2_gen_11743_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb3(Al2Si)2_gen_5241_relaxed__1_relaxed.cif,0.00043662265,-2.3404699694665347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3(Al2Si)2_gen_5241_relaxed__1_relaxed.cif,-0.43042547,Tb3(Al2Si)2_gen_5241_relaxed__1,3.111111111111111,1.4487116456005886
CrystalLLM-no-sg,formula_Tb11Pr3Sm2_gen_11951_relaxed__1_relaxed.cif,-0.00049234554,-0.4190746351776664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb11Pr3Sm2_gen_11951_relaxed__1_relaxed.cif,0.027147412,Tb11Pr3Sm2_gen_11951_relaxed__1,10.0,2.23606797749979
CrystalLLM-no-sg,formula_TlHgCl3_gen_4514_relaxed__1_relaxed.cif,0.9979769,-1.7720855997429228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlHgCl3_gen_4514_relaxed__1_relaxed.cif,-1.119937,TlHgCl3_gen_4514_relaxed__1,3.0,1.6733200530681511
CrystalLLM-no-sg,formula_TbAlNi_gen_10937_relaxed__1_relaxed.cif,-0.0004669428,-1.9279426183434816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbAlNi_gen_10937_relaxed__1_relaxed.cif,-0.5486133,TbAlNi_gen_10937_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb2Ga3CuIr4_gen_3509_relaxed__1_relaxed.cif,-6.1534345e-05,-0.1245740757555899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ga3CuIr4_gen_3509_relaxed__1_relaxed.cif,-0.6728693,Tb2Ga3CuIr4_gen_3509_relaxed__1,6.222222222222222,2.657391276244755
CrystalLLM-no-sg,formula_Te3MoWSe_gen_7380_relaxed__1_relaxed.cif,0.9929534,-0.0020270431052224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te3MoWSe_gen_7380_relaxed__1_relaxed.cif,-0.468365,Te3MoWSe_gen_7380_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb5Cu_gen_9243_relaxed__1_relaxed.cif,-0.0015404187,-1.9389545776858008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Cu_gen_9243_relaxed__1_relaxed.cif,0.13823271,Tb5Cu_gen_9243_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2SnHg_gen_2134_relaxed__1_relaxed.cif,0.00020070747,-0.4809259497932002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2SnHg_gen_2134_relaxed__1_relaxed.cif,-0.63255185,Tb2SnHg_gen_2134_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_TiCuRh_gen_5269_relaxed__1_relaxed.cif,-0.00063952804,-4.2095427256308255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCuRh_gen_5269_relaxed__1_relaxed.cif,0.8252269,TiCuRh_gen_5269_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Tl2BiAu2_gen_9892_relaxed__1_relaxed.cif,-0.0001739487,-5.4689155090585575e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2BiAu2_gen_9892_relaxed__1_relaxed.cif,-0.019073173,Tl2BiAu2_gen_9892_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_Tb5Ni2_gen_1145_relaxed__1_relaxed.cif,-0.0013099536,-2.942442592828641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Ni2_gen_1145_relaxed__1_relaxed.cif,0.00097349286,Tb5Ni2_gen_1145_relaxed__1,4.666666666666667,3.5901098714230026
CrystalLLM-no-sg,formula_TbPt2_gen_10562_relaxed__1_relaxed.cif,-0.0010463558,-7.388608389363933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPt2_gen_10562_relaxed__1_relaxed.cif,-1.156297,TbPt2_gen_10562_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_TiMnRh2_gen_3935_relaxed__1_relaxed.cif,-0.0021779984,-1.1648925016084422e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiMnRh2_gen_3935_relaxed__1_relaxed.cif,-0.5708559,TiMnRh2_gen_3935_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2ScAl_gen_8980_relaxed__1_relaxed.cif,-0.0008428395,-3.767532706657082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ScAl_gen_8980_relaxed__1_relaxed.cif,0.14207512,Tb2ScAl_gen_8980_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_TbDyIrI_gen_1128_relaxed__1_relaxed.cif,-0.0009201318,-2.023681404846176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyIrI_gen_1128_relaxed__1_relaxed.cif,-0.44670165,TbDyIrI_gen_1128_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Tb2SmTm_gen_11996_relaxed__1_relaxed.cif,-0.0008701347,-0.7814991680541054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2SmTm_gen_11996_relaxed__1_relaxed.cif,0.017987564,Tb2SmTm_gen_11996_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbMgPd_gen_7414_relaxed__1_relaxed.cif,-0.0017500445,-9.48210597282781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbMgPd_gen_7414_relaxed__1_relaxed.cif,-0.6566227,TbMgPd_gen_7414_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Tb2Cu3_gen_8828_relaxed__1_relaxed.cif,3.1404197e-05,-2.043591441562809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Cu3_gen_8828_relaxed__1_relaxed.cif,-0.27419448,Tb2Cu3_gen_8828_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb4Nd2Y5_gen_6107_relaxed__1_relaxed.cif,-0.0014463514,-2.184337195592834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Nd2Y5_gen_6107_relaxed__1_relaxed.cif,0.017128378,Tb4Nd2Y5_gen_6107_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2Ho3ScS6_gen_11377_relaxed__1_relaxed.cif,1.0009546,-0.3921630258527437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ho3ScS6_gen_11377_relaxed__1_relaxed.cif,-1.9976383,Tb2Ho3ScS6_gen_11377_relaxed__1,4.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Tb6Tl2Ir_gen_9011_relaxed__1_relaxed.cif,0.0010380708,-1.0162339491837795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Tl2Ir_gen_9011_relaxed__1_relaxed.cif,-0.62367153,Tb6Tl2Ir_gen_9011_relaxed__1,3.2,1.6
CrystalLLM-no-sg,formula_TlGaBr3_gen_4442_relaxed__1_relaxed.cif,0.9973091,-2.705532784197696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlGaBr3_gen_4442_relaxed__1_relaxed.cif,-0.9030348,TlGaBr3_gen_4442_relaxed__1,2.8,1.4696938456699067
CrystalLLM-no-sg,formula_Tl3Cu3(AgCl6)2_gen_10359_relaxed__1_relaxed.cif,0.0011046529,-0.2127126020938984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Cu3(AgCl6)2_gen_10359_relaxed__1_relaxed.cif,-0.95682037,Tl3Cu3(AgCl6)2_gen_10359_relaxed__1,2.588235294117647,1.647058823529412
CrystalLLM-no-sg,formula_TbPrCd_gen_10755_relaxed__1_relaxed.cif,-0.0015686601,-2.6416239627189904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPrCd_gen_10755_relaxed__1_relaxed.cif,0.92014444,TbPrCd_gen_10755_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TbNd2(TlTe2)3_gen_3821_relaxed__1_relaxed.cif,1.0011754,-1.1998773356848147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNd2(TlTe2)3_gen_3821_relaxed__1_relaxed.cif,-1.1193993,TbNd2(TlTe2)3_gen_3821_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbDyTl4_gen_10189_relaxed__1_relaxed.cif,0.00039304048,-1.0124838847326558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyTl4_gen_10189_relaxed__1_relaxed.cif,-0.2782525,TbDyTl4_gen_10189_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Ti(MnPd4)2_gen_4627_relaxed__1_relaxed.cif,-3.6571175e-05,5.750229613338793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti(MnPd4)2_gen_4627_relaxed__1_relaxed.cif,-0.39699495,Ti(MnPd4)2_gen_4627_relaxed__1,8.727272727272727,3.7438655058134542
CrystalLLM-no-sg,formula_TlHgSe2_gen_10873_relaxed__1_relaxed.cif,0.0033253208,-3.5046322835272967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlHgSe2_gen_10873_relaxed__1_relaxed.cif,-0.15051642,TlHgSe2_gen_10873_relaxed__1,3.3333333333333335,3.299831645537221
CrystalLLM-no-sg,formula_Ti4Al5B2MoIr8_gen_3444_relaxed__1_relaxed.cif,-0.0005793646,-4.385865768866184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti4Al5B2MoIr8_gen_3444_relaxed__1_relaxed.cif,-0.30633616,Ti4Al5B2MoIr8_gen_3444_relaxed__1,4.666666666666667,1.8082702424807164
CrystalLLM-no-sg,formula_Tb4Nd2Sm2Dy_gen_5384_relaxed__1_relaxed.cif,-0.00056072325,-2.3088148229546483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Nd2Sm2Dy_gen_5384_relaxed__1_relaxed.cif,0.49416056,Tb4Nd2Sm2Dy_gen_5384_relaxed__1,4.181818181818182,2.3671302847802793
CrystalLLM-no-sg,formula_Tb2RhAu_gen_9692_relaxed__1_relaxed.cif,-0.0010267682,-0.969223713610704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2RhAu_gen_9692_relaxed__1_relaxed.cif,-0.884917,Tb2RhAu_gen_9692_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbSmRuPb_gen_2037_relaxed__1_relaxed.cif,-0.00068764016,-1.7134471607228423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSmRuPb_gen_2037_relaxed__1_relaxed.cif,-0.3391313,TbSmRuPb_gen_2037_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbEr2Zr_gen_10960_relaxed__1_relaxed.cif,-1.1164695e-05,5.982160348705466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEr2Zr_gen_10960_relaxed__1_relaxed.cif,0.03158003,TbEr2Zr_gen_10960_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbHoHg6_gen_8776_relaxed__1_relaxed.cif,-0.0015581176,-1.3300965910179627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHoHg6_gen_8776_relaxed__1_relaxed.cif,-0.35856783,TbHoHg6_gen_8776_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2ZnIr_gen_8631_relaxed__1_relaxed.cif,-0.00039529055,-8.040801308933027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ZnIr_gen_8631_relaxed__1_relaxed.cif,-0.6313517,Tb2ZnIr_gen_8631_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ti2VPd_gen_7237_relaxed__1_relaxed.cif,-0.00072163343,-6.980217248321854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2VPd_gen_7237_relaxed__1_relaxed.cif,-0.27525342,Ti2VPd_gen_7237_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2PrMgN_gen_4328_relaxed__1_relaxed.cif,-0.0014570653,-1.9250482837531984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2PrMgN_gen_4328_relaxed__1_relaxed.cif,-0.63491744,Tb2PrMgN_gen_4328_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_Tb2P2Ru2C_gen_4263_relaxed__1_relaxed.cif,-0.0027714968,-8.926329266977355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2P2Ru2C_gen_4263_relaxed__1_relaxed.cif,-0.77108014,Tb2P2Ru2C_gen_4263_relaxed__1,1.75,1.299038105676658
CrystalLLM-no-sg,formula_Tl2Cu(SbS2)3_gen_8057_relaxed__1_relaxed.cif,0.9995496,-4.200078548441868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Cu(SbS2)3_gen_8057_relaxed__1_relaxed.cif,-0.5230449,Tl2Cu(SbS2)3_gen_8057_relaxed__1,3.1666666666666665,1.5723301886761005
CrystalLLM-no-sg,formula_TbHoPd6_gen_773_relaxed__1_relaxed.cif,-0.0006818734,-6.11876279183732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHoPd6_gen_773_relaxed__1_relaxed.cif,-0.9031832,TbHoPd6_gen_773_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb3DySe2_gen_9205_relaxed__1_relaxed.cif,0.0011807829,-1.309661504577373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3DySe2_gen_9205_relaxed__1_relaxed.cif,-1.3423193,Tb3DySe2_gen_9205_relaxed__1,3.4285714285714284,1.761261143705422
CrystalLLM-no-sg,formula_Ti2Ga7Pd_gen_10038_relaxed__1_relaxed.cif,-0.0015748367,-1.7587315496654072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Ga7Pd_gen_10038_relaxed__1_relaxed.cif,-0.47030795,Ti2Ga7Pd_gen_10038_relaxed__1,8.0,2.7386127875258306
CrystalLLM-no-sg,formula_TlBr3_gen_4541_relaxed__1_relaxed.cif,0.99820554,-1.142837855391289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlBr3_gen_4541_relaxed__1_relaxed.cif,-0.82622266,TlBr3_gen_4541_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Ti3PtN_gen_1155_relaxed__1_relaxed.cif,-0.0015325174,-3.3277337549536594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3PtN_gen_1155_relaxed__1_relaxed.cif,-1.2555438,Ti3PtN_gen_1155_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_TlCd4Pb_gen_7107_relaxed__1_relaxed.cif,-0.0012711659,-0.5884261329532224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd4Pb_gen_7107_relaxed__1_relaxed.cif,0.0013457537,TlCd4Pb_gen_7107_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_TbPrHg_gen_4828_relaxed__1_relaxed.cif,-0.0008473657,-1.4716598994321124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPrHg_gen_4828_relaxed__1_relaxed.cif,-0.012511745,TbPrHg_gen_4828_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TbPr2SmY3_gen_10799_relaxed__1_relaxed.cif,-0.00087070465,-2.452982153342037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPr2SmY3_gen_10799_relaxed__1_relaxed.cif,1.4288981,TbPr2SmY3_gen_10799_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Tb5Ho5Al_gen_11654_relaxed__1_relaxed.cif,-0.0010836497,-1.2291927986488804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Ho5Al_gen_11654_relaxed__1_relaxed.cif,-0.05751151,Tb5Ho5Al_gen_11654_relaxed__1,10.0,2.943920288775949
CrystalLLM-no-sg,formula_TiNi2(AgS3)2_gen_10651_relaxed__1_relaxed.cif,-0.0013719499,-7.181941070781296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNi2(AgS3)2_gen_10651_relaxed__1_relaxed.cif,-0.72034645,TiNi2(AgS3)2_gen_10651_relaxed__1,2.909090909090909,1.083306844346635
CrystalLLM-no-sg,formula_TiMo3_gen_6587_relaxed__1_relaxed.cif,-0.00015742704,-4.52076968730186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiMo3_gen_6587_relaxed__1_relaxed.cif,-0.112930775,TiMo3_gen_6587_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl5Pb3_gen_2834_relaxed__1_relaxed.cif,-0.0013846047,-6.43240648256465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5Pb3_gen_2834_relaxed__1_relaxed.cif,-0.018238991,Tl5Pb3_gen_2834_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb3HoTe4_gen_3413_relaxed__1_relaxed.cif,-0.0007062517,-0.4525915203936335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3HoTe4_gen_3413_relaxed__1_relaxed.cif,-1.3949407,Tb3HoTe4_gen_3413_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Tb2Co2Cu_gen_10929_relaxed__1_relaxed.cif,-0.0016578883,-9.716099382558081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Co2Cu_gen_10929_relaxed__1_relaxed.cif,-0.22776864,Tb2Co2Cu_gen_10929_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_Tb2DyMgAg4_gen_8487_relaxed__1_relaxed.cif,-0.00035121292,-2.790066885216812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2DyMgAg4_gen_8487_relaxed__1_relaxed.cif,-0.27251625,Tb2DyMgAg4_gen_8487_relaxed__1,5.75,2.680951323690902
CrystalLLM-no-sg,formula_Tb2Ge7Pd_gen_5744_relaxed__1_relaxed.cif,0.00025164336,-0.2083692242129124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ge7Pd_gen_5744_relaxed__1_relaxed.cif,-0.48454064,Tb2Ge7Pd_gen_5744_relaxed__1,5.0,2.211083193570267
CrystalLLM-no-sg,formula_Tb3Tm2Al3_gen_5552_relaxed__1_relaxed.cif,-0.00018039718,-1.3376066956099215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Tm2Al3_gen_5552_relaxed__1_relaxed.cif,-0.2521723,Tb3Tm2Al3_gen_5552_relaxed__1,5.25,2.165063509461097
CrystalLLM-no-sg,formula_Tb2Pr(SmS2)3_gen_8981_relaxed__1_relaxed.cif,0.99867356,-1.7942457522175577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Pr(SmS2)3_gen_8981_relaxed__1_relaxed.cif,-2.3311195,Tb2Pr(SmS2)3_gen_8981_relaxed__1,4.181818181818182,1.4658650451451907
CrystalLLM-no-sg,formula_Tb2Pd5Rh_gen_604_relaxed__1_relaxed.cif,-0.00010879338,-4.1714131698890886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Pd5Rh_gen_604_relaxed__1_relaxed.cif,-0.6328178,Tb2Pd5Rh_gen_604_relaxed__1,7.0,1.7320508075688772
CrystalLLM-no-sg,formula_TbCdPd2_gen_8344_relaxed__1_relaxed.cif,-0.0009964928,-2.033828364765821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCdPd2_gen_8344_relaxed__1_relaxed.cif,-0.64347214,TbCdPd2_gen_8344_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Tl5InPb4_gen_1375_relaxed__1_relaxed.cif,-0.00064532086,-0.5188471262925345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5InPb4_gen_1375_relaxed__1_relaxed.cif,0.017861918,Tl5InPb4_gen_1375_relaxed__1,3.4285714285714284,0.7284313590846835
CrystalLLM-no-sg,formula_TbEr2(TlSe2)3_gen_8029_relaxed__1_relaxed.cif,1.0008734,-0.1244849395710855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEr2(TlSe2)3_gen_8029_relaxed__1_relaxed.cif,-1.4179773,TbEr2(TlSe2)3_gen_8029_relaxed__1,3.4166666666666665,1.3202482931462383
CrystalLLM-no-sg,formula_TiVF6_gen_1319_relaxed__1_relaxed.cif,0.9990324,-0.0920970799291486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiVF6_gen_1319_relaxed__1_relaxed.cif,-3.4692252,TiVF6_gen_1319_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Tb2In3Cu_gen_7816_relaxed__1_relaxed.cif,-0.0001815483,-0.0166351704726907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2In3Cu_gen_7816_relaxed__1_relaxed.cif,-0.42664388,Tb2In3Cu_gen_7816_relaxed__1,5.166666666666667,3.7601713908928263
CrystalLLM-no-sg,formula_Ti2Nb_gen_9300_relaxed__1_relaxed.cif,-5.2191317e-05,-1.2063290777911575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Nb_gen_9300_relaxed__1_relaxed.cif,0.010601133,Ti2Nb_gen_9300_relaxed__1,6.666666666666667,1.8856180831641267
CrystalLLM-no-sg,formula_Ti2PdRh3_gen_9647_relaxed__1_relaxed.cif,-0.001256451,-1.514300518198148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2PdRh3_gen_9647_relaxed__1_relaxed.cif,-0.7078563,Ti2PdRh3_gen_9647_relaxed__1,5.0,1.9148542155126762
CrystalLLM-no-sg,formula_Tb9Pr2Y_gen_1428_relaxed__1_relaxed.cif,-0.0007343106,-0.4463768999029094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb9Pr2Y_gen_1428_relaxed__1_relaxed.cif,0.02127479,Tb9Pr2Y_gen_1428_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl2Cu3(AgCl4)3_gen_6507_relaxed__1_relaxed.cif,0.9988872,-9.698326701322629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Cu3(AgCl4)3_gen_6507_relaxed__1_relaxed.cif,-0.8352976,Tl2Cu3(AgCl4)3_gen_6507_relaxed__1,1.894736842105263,1.1189627171299632
CrystalLLM-no-sg,formula_TbSmCuS3_gen_4378_relaxed__1_relaxed.cif,1.0016743,-0.0819504892498607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSmCuS3_gen_4378_relaxed__1_relaxed.cif,-1.8403915,TbSmCuS3_gen_4378_relaxed__1,3.1666666666666665,1.950783318453271
CrystalLLM-no-sg,formula_TlCd4In2Hg6Pb5_gen_11498_relaxed__1_relaxed.cif,-0.0009532608,-0.9106833484506338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd4In2Hg6Pb5_gen_11498_relaxed__1_relaxed.cif,-0.0024401546,TlCd4In2Hg6Pb5_gen_11498_relaxed__1,4.4,2.524546163834865
CrystalLLM-no-sg,formula_Tb3Er2Mg3_gen_4384_relaxed__1_relaxed.cif,-0.00076790154,-0.3948493801540167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Er2Mg3_gen_4384_relaxed__1_relaxed.cif,0.007099107,Tb3Er2Mg3_gen_4384_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TiMnCrGa_gen_3099_relaxed__1_relaxed.cif,-0.0021196306,-5.326492371548981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiMnCrGa_gen_3099_relaxed__1_relaxed.cif,0.60464287,TiMnCrGa_gen_3099_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbCuAs2Au_gen_7109_relaxed__1_relaxed.cif,-0.001235757,-1.012740297804832e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCuAs2Au_gen_7109_relaxed__1_relaxed.cif,-0.73492384,TbCuAs2Au_gen_7109_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ti4Zn5Ir11_gen_11262_relaxed__1_relaxed.cif,-0.000903409,-2.8918946827139216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti4Zn5Ir11_gen_11262_relaxed__1_relaxed.cif,-0.31831467,Ti4Zn5Ir11_gen_11262_relaxed__1,8.76923076923077,4.135286170989419
CrystalLLM-no-sg,formula_Tl9Hg7_gen_2344_relaxed__1_relaxed.cif,-0.0014053807,-0.2251355752477828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl9Hg7_gen_2344_relaxed__1_relaxed.cif,-0.004334137,Tl9Hg7_gen_2344_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb2(PrNd)7_gen_5667_relaxed__1_relaxed.cif,-0.0022687763,-1.995157265890364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2(PrNd)7_gen_5667_relaxed__1_relaxed.cif,0.5599129,Tb2(PrNd)7_gen_5667_relaxed__1,6.9,1.5132745950421556
CrystalLLM-no-sg,formula_TbScRh2_gen_9133_relaxed__1_relaxed.cif,-0.000849396,-5.300808333726237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbScRh2_gen_9133_relaxed__1_relaxed.cif,-0.94208395,TbScRh2_gen_9133_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2HoOs_gen_4633_relaxed__1_relaxed.cif,-0.00043528154,-1.289612871561194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2HoOs_gen_4633_relaxed__1_relaxed.cif,-0.20596616,Tb2HoOs_gen_4633_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_TbDy2Tm5_gen_3817_relaxed__1_relaxed.cif,-0.001271952,-2.060387043571485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDy2Tm5_gen_3817_relaxed__1_relaxed.cif,0.002455011,TbDy2Tm5_gen_3817_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tl7Hg4_gen_5000_relaxed__1_relaxed.cif,-0.00070340186,-0.0399179653663793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl7Hg4_gen_5000_relaxed__1_relaxed.cif,-0.0009446442,Tl7Hg4_gen_5000_relaxed__1,7.2727272727272725,1.1354541815269814
CrystalLLM-no-sg,formula_Tb8HoAsSe9_gen_10035_relaxed__1_relaxed.cif,1.0006301,-1.5825162637946342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8HoAsSe9_gen_10035_relaxed__1_relaxed.cif,-2.124729,Tb8HoAsSe9_gen_10035_relaxed__1,3.9444444444444446,0.9111788592698181
CrystalLLM-no-sg,formula_TbPr4NdPt4_gen_4492_relaxed__1_relaxed.cif,-0.000674136,-20.08639868183875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPr4NdPt4_gen_4492_relaxed__1_relaxed.cif,-1.1232944,TbPr4NdPt4_gen_4492_relaxed__1,1.6363636363636365,2.012358511016241
CrystalLLM-no-sg,formula_TbTmCuRh_gen_1034_relaxed__1_relaxed.cif,-0.000964202,-3.009845722608857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmCuRh_gen_1034_relaxed__1_relaxed.cif,0.24827725,TbTmCuRh_gen_1034_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tl3Pt(OF3)2_gen_10453_relaxed__1_relaxed.cif,0.99728024,-3.0937804806700764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Pt(OF3)2_gen_10453_relaxed__1_relaxed.cif,-1.696715,Tl3Pt(OF3)2_gen_10453_relaxed__1,2.3333333333333335,2.173067468400883
CrystalLLM-no-sg,formula_Tb4Sm3Ho_gen_6878_relaxed__1_relaxed.cif,-0.0006175898,-2.349135484320035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Sm3Ho_gen_6878_relaxed__1_relaxed.cif,1.6249974,Tb4Sm3Ho_gen_6878_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_TlHgPb3_gen_6985_relaxed__1_relaxed.cif,-0.0022766888,-0.3991799285465127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlHgPb3_gen_6985_relaxed__1_relaxed.cif,-0.015036508,TlHgPb3_gen_6985_relaxed__1,6.4,2.0591260281974
CrystalLLM-no-sg,formula_TlIn3Hg2_gen_60_relaxed__1_relaxed.cif,-0.0014352351,-1.9026333168665963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlIn3Hg2_gen_60_relaxed__1_relaxed.cif,-0.0039308965,TlIn3Hg2_gen_60_relaxed__1,7.0,0.5773502691896257
CrystalLLM-no-sg,formula_Tb2ZrPb3_gen_434_relaxed__1_relaxed.cif,-0.00052805245,-1.457626865145479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ZrPb3_gen_434_relaxed__1_relaxed.cif,-0.33303916,Tb2ZrPb3_gen_434_relaxed__1,4.333333333333333,2.1343747458109497
CrystalLLM-no-sg,formula_Tb3Tl2In3_gen_6118_relaxed__1_relaxed.cif,0.00084588677,-5.6398494093355814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Tl2In3_gen_6118_relaxed__1_relaxed.cif,-0.417974,Tb3Tl2In3_gen_6118_relaxed__1,8.0,2.943920288775949
CrystalLLM-no-sg,formula_TbHoAsI2_gen_1064_relaxed__1_relaxed.cif,-0.0013649538,-0.6804705184024309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHoAsI2_gen_1064_relaxed__1_relaxed.cif,-1.3047855,TbHoAsI2_gen_1064_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Tb4Er3Rh4_gen_4575_relaxed__1_relaxed.cif,-0.00045587867,-0.3563353066332306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Er3Rh4_gen_4575_relaxed__1_relaxed.cif,-0.78481305,Tb4Er3Rh4_gen_4575_relaxed__1,4.545454545454546,1.6713433009863852
CrystalLLM-no-sg,formula_Ti2NiB2_gen_4670_relaxed__1_relaxed.cif,-0.0011507124,-1.014982280540941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2NiB2_gen_4670_relaxed__1_relaxed.cif,-0.48392949,Ti2NiB2_gen_4670_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Tl2SnHg2_gen_9163_relaxed__1_relaxed.cif,0.0005609654,-0.7413489718062081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2SnHg2_gen_9163_relaxed__1_relaxed.cif,-0.06713542,Tl2SnHg2_gen_9163_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_TaTe3_gen_5726_relaxed__1_relaxed.cif,0.0011187419,-0.4202752455587028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTe3_gen_5726_relaxed__1_relaxed.cif,-0.3089693,TaTe3_gen_5726_relaxed__1,3.5,2.0615528128088303
CrystalLLM-no-sg,formula_Tb2YTm_gen_10427_relaxed__1_relaxed.cif,-0.00077503175,-0.7417395571393184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2YTm_gen_10427_relaxed__1_relaxed.cif,0.012943044,Tb2YTm_gen_10427_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb4In6NiRh_gen_1540_relaxed__1_relaxed.cif,-0.00031721592,-2.545299451269654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4In6NiRh_gen_1540_relaxed__1_relaxed.cif,-0.49216464,Tb4In6NiRh_gen_1540_relaxed__1,4.909090909090909,2.6783490659374976
CrystalLLM-no-sg,formula_Tl3Hg3Au(SF)4_gen_4238_relaxed__1_relaxed.cif,0.9987477,-0.5710981651918116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Hg3Au(SF)4_gen_4238_relaxed__1_relaxed.cif,-1.0653868,Tl3Hg3Au(SF)4_gen_4238_relaxed__1,1.875,1.4523687548277813
CrystalLLM-no-sg,formula_Ti2Cu2P3O13_gen_6635_relaxed__1_relaxed.cif,0.0009935461,-0.9006726293225689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Cu2P3O13_gen_6635_relaxed__1_relaxed.cif,-2.4077866,Ti2Cu2P3O13_gen_6635_relaxed__1,2.375,1.5360257159305635
CrystalLLM-no-sg,formula_Tl(SnCl3)3_gen_6911_relaxed__1_relaxed.cif,1.0013313,-0.2619916698551404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(SnCl3)3_gen_6911_relaxed__1_relaxed.cif,-1.2765446,Tl(SnCl3)3_gen_6911_relaxed__1,2.2,1.1661903789690602
CrystalLLM-no-sg,formula_Tb4Al9Zn4_gen_3610_relaxed__1_relaxed.cif,-0.0013229325,-2.561395445328516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Al9Zn4_gen_3610_relaxed__1_relaxed.cif,-0.27907687,Tb4Al9Zn4_gen_3610_relaxed__1,7.2727272727272725,0.9620913858416695
CrystalLLM-no-sg,formula_TiAlReRh_gen_9957_relaxed__1_relaxed.cif,-0.0008456521,-4.727230448186223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiAlReRh_gen_9957_relaxed__1_relaxed.cif,-0.49026778,TiAlReRh_gen_9957_relaxed__1,7.0,3.8078865529319543
CrystalLLM-no-sg,formula_Ti3Ga5Fe2_gen_10964_relaxed__1_relaxed.cif,-0.000845816,-3.9096329014338247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3Ga5Fe2_gen_10964_relaxed__1_relaxed.cif,-0.15728828,Ti3Ga5Fe2_gen_10964_relaxed__1,6.363636363636363,2.90055566064433
CrystalLLM-no-sg,formula_Tl7In3Au2_gen_538_relaxed__1_relaxed.cif,-0.0002387464,-0.6157901695332565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl7In3Au2_gen_538_relaxed__1_relaxed.cif,0.014688283,Tl7In3Au2_gen_538_relaxed__1,5.0,2.516611478423583
CrystalLLM-no-sg,formula_Tb3GaO_gen_504_relaxed__1_relaxed.cif,-0.002218727,-5.5656135785478815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3GaO_gen_504_relaxed__1_relaxed.cif,-1.1401336,Tb3GaO_gen_504_relaxed__1,4.6,2.244994432064365
CrystalLLM-no-sg,formula_Tb(GaAu)3_gen_4614_relaxed__1_relaxed.cif,0.000315696,-1.0183257377471118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(GaAu)3_gen_4614_relaxed__1_relaxed.cif,-0.5333164,Tb(GaAu)3_gen_4614_relaxed__1,5.571428571428571,1.1780301787479033
CrystalLLM-no-sg,formula_Tb2YLu_gen_8716_relaxed__1_relaxed.cif,-0.0003685616,-0.8290778952515941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2YLu_gen_8716_relaxed__1_relaxed.cif,0.012340143,Tb2YLu_gen_8716_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb9Mg2_gen_5460_relaxed__1_relaxed.cif,-0.0003497079,-0.6471169623756189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb9Mg2_gen_5460_relaxed__1_relaxed.cif,0.009539947,Tb9Mg2_gen_5460_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Tb2TmIn5_gen_2974_relaxed__1_relaxed.cif,0.00043636933,-1.200388175614219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2TmIn5_gen_2974_relaxed__1_relaxed.cif,-0.42300883,Tb2TmIn5_gen_2974_relaxed__1,10.0,1.247219128924647
CrystalLLM-no-sg,formula_Tl9In3Hg4_gen_11035_relaxed__1_relaxed.cif,0.0002315715,-0.9179392888047152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl9In3Hg4_gen_11035_relaxed__1_relaxed.cif,0.0022760183,Tl9In3Hg4_gen_11035_relaxed__1,5.833333333333333,0.8975274678557507
CrystalLLM-no-sg,formula_TbHo2_gen_4727_relaxed__1_relaxed.cif,-0.00086208805,-0.4146849651634615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo2_gen_4727_relaxed__1_relaxed.cif,0.023118183,TbHo2_gen_4727_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl2CdIn4Hg3_gen_6284_relaxed__1_relaxed.cif,-0.0012067705,-0.7917360006703529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CdIn4Hg3_gen_6284_relaxed__1_relaxed.cif,0.0006277263,Tl2CdIn4Hg3_gen_6284_relaxed__1,7.142857142857143,2.5314350209527645
CrystalLLM-no-sg,formula_Tl3Ag2Bi2AsS8_gen_11692_relaxed__1_relaxed.cif,0.99983907,-8.126620594712156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Ag2Bi2AsS8_gen_11692_relaxed__1_relaxed.cif,-0.52283096,Tl3Ag2Bi2AsS8_gen_11692_relaxed__1,2.4,1.254325848148452
CrystalLLM-no-sg,formula_Tb4ErBi5_gen_5383_relaxed__1_relaxed.cif,-0.00089604035,-6.667113983398712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4ErBi5_gen_5383_relaxed__1_relaxed.cif,-0.86408734,Tb4ErBi5_gen_5383_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbNi3H2_gen_3636_relaxed__1_relaxed.cif,0.00037444383,-0.5739136398686163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNi3H2_gen_3636_relaxed__1_relaxed.cif,-0.7160008,TbNi3H2_gen_3636_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlAuI4_gen_4752_relaxed__1_relaxed.cif,0.9997258,-1.3493223213345562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAuI4_gen_4752_relaxed__1_relaxed.cif,-0.098161206,TlAuI4_gen_4752_relaxed__1,4.0,2.7688746209726918
CrystalLLM-no-sg,formula_Tb3Ho2ZrAs6_gen_10705_relaxed__1_relaxed.cif,0.9980476,-2.970843500080268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Ho2ZrAs6_gen_10705_relaxed__1_relaxed.cif,-1.1737627,Tb3Ho2ZrAs6_gen_10705_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Tb3MgZr2_gen_8412_relaxed__1_relaxed.cif,-0.0011014268,-2.714994353765151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3MgZr2_gen_8412_relaxed__1_relaxed.cif,0.8244183,Tb3MgZr2_gen_8412_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Tb2DyTl_gen_239_relaxed__1_relaxed.cif,-0.0010179579,-1.4655878029185867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2DyTl_gen_239_relaxed__1_relaxed.cif,-0.0893528,Tb2DyTl_gen_239_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_TiInCuS4_gen_11935_relaxed__1_relaxed.cif,1.0002662,-0.444069412946166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiInCuS4_gen_11935_relaxed__1_relaxed.cif,-1.1365292,TiInCuS4_gen_11935_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-no-sg,formula_Te3(SeBr4)2_gen_656_relaxed__1_relaxed.cif,0.9969177,-0.1760006577357746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te3(SeBr4)2_gen_656_relaxed__1_relaxed.cif,-0.6167402,Te3(SeBr4)2_gen_656_relaxed__1,1.7142857142857142,0.6998542122237651
CrystalLLM-no-sg,formula_TbY3TmSc_gen_166_relaxed__1_relaxed.cif,0.0002919212,-2.446937736782994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY3TmSc_gen_166_relaxed__1_relaxed.cif,0.01792033,TbY3TmSc_gen_166_relaxed__1,4.25,1.5612494995995996
CrystalLLM-no-sg,formula_TbMgCuPd_gen_7328_relaxed__1_relaxed.cif,-0.0012913048,-3.5575842394342803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbMgCuPd_gen_7328_relaxed__1_relaxed.cif,0.11457524,TbMgCuPd_gen_7328_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ti3Ni5_gen_6685_relaxed__1_relaxed.cif,-0.0011064485,-1.5267931513230002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3Ni5_gen_6685_relaxed__1_relaxed.cif,-0.20528166,Ti3Ni5_gen_6685_relaxed__1,5.5,3.5
CrystalLLM-no-sg,formula_Tl4Cd_gen_8205_relaxed__1_relaxed.cif,-0.0016783997,-0.8376692183981685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4Cd_gen_8205_relaxed__1_relaxed.cif,0.08053787,Tl4Cd_gen_8205_relaxed__1,2.4,1.8547236990991407
CrystalLLM-no-sg,formula_Tl2SnPb_gen_8578_relaxed__1_relaxed.cif,8.830428e-05,-0.4971673507087057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2SnPb_gen_8578_relaxed__1_relaxed.cif,0.0076681823,Tl2SnPb_gen_8578_relaxed__1,7.555555555555555,2.7532248207475263
CrystalLLM-no-sg,formula_TbDyGeSe_gen_5038_relaxed__1_relaxed.cif,0.0013320707,-5.8715065436598114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyGeSe_gen_5038_relaxed__1_relaxed.cif,-1.5439756,TbDyGeSe_gen_5038_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb4Cd_gen_2406_relaxed__1_relaxed.cif,-0.0013242215,-0.2751726162191481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Cd_gen_2406_relaxed__1_relaxed.cif,-0.11067487,Tb4Cd_gen_2406_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbTmPd_gen_4009_relaxed__1_relaxed.cif,3.1080097e-05,-0.6674761833995716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTmPd_gen_4009_relaxed__1_relaxed.cif,-0.013455227,TbTmPd_gen_4009_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TaPd_gen_8663_relaxed__1_relaxed.cif,-0.00019890815,5.8238589391969864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaPd_gen_8663_relaxed__1_relaxed.cif,-0.38559765,TaPd_gen_8663_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl2Pd_gen_4225_relaxed__1_relaxed.cif,-0.0017946847,-0.337971470018874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Pd_gen_4225_relaxed__1_relaxed.cif,-0.109094754,Tl2Pd_gen_4225_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ti3Nb2Tl_gen_11009_relaxed__1_relaxed.cif,0.00043668598,-0.9104899275485944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti3Nb2Tl_gen_11009_relaxed__1_relaxed.cif,0.01584591,Ti3Nb2Tl_gen_11009_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Tb2AlAu_gen_9327_relaxed__1_relaxed.cif,-0.00016501173,-1.1777460914729774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2AlAu_gen_9327_relaxed__1_relaxed.cif,-0.65809304,Tb2AlAu_gen_9327_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbCuSi2Rh_gen_8323_relaxed__1_relaxed.cif,0.0002868995,-2.564122666244703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCuSi2Rh_gen_8323_relaxed__1_relaxed.cif,-0.39089644,TbCuSi2Rh_gen_8323_relaxed__1,9.142857142857142,1.8070158058105024
CrystalLLM-no-sg,formula_TbSmSc2_gen_11689_relaxed__1_relaxed.cif,-0.0013373904,-2.8951276399386465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSmSc2_gen_11689_relaxed__1_relaxed.cif,0.26807904,TbSmSc2_gen_11689_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_TlICl2_gen_5178_relaxed__1_relaxed.cif,0.99900746,-1.0264218135033432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlICl2_gen_5178_relaxed__1_relaxed.cif,-0.71119523,TlICl2_gen_5178_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Tb13Ga3_gen_3619_relaxed__1_relaxed.cif,-0.001287628,-2.4020179485318294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb13Ga3_gen_3619_relaxed__1_relaxed.cif,-0.25166517,Tb13Ga3_gen_3619_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TlIn2Hg9_gen_5077_relaxed__1_relaxed.cif,-0.001418665,-0.769545018361691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlIn2Hg9_gen_5077_relaxed__1_relaxed.cif,0.01730451,TlIn2Hg9_gen_5077_relaxed__1,6.666666666666667,1.5634719199411433
CrystalLLM-no-sg,formula_Tb2Nd4YTm2_gen_7992_relaxed__1_relaxed.cif,-0.00013808161,-2.295133780032049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Nd4YTm2_gen_7992_relaxed__1_relaxed.cif,0.7583263,Tb2Nd4YTm2_gen_7992_relaxed__1,4.285714285714286,2.3733211036908783
CrystalLLM-no-sg,formula_Tb2SiNi6_gen_5699_relaxed__1_relaxed.cif,-0.00068710744,-1.963123246232348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2SiNi6_gen_5699_relaxed__1_relaxed.cif,-0.53101724,Tb2SiNi6_gen_5699_relaxed__1,6.0,3.0983866769659336
CrystalLLM-no-sg,formula_Ti(MnS2)2_gen_10872_relaxed__1_relaxed.cif,-0.0013386644,-1.201458273350453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti(MnS2)2_gen_10872_relaxed__1_relaxed.cif,-1.229876,Ti(MnS2)2_gen_10872_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_TbY(Ho3Er2)2_gen_11283_relaxed__1_relaxed.cif,-0.0010168031,-3.918337421004866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbY(Ho3Er2)2_gen_11283_relaxed__1_relaxed.cif,0.9408089,TbY(Ho3Er2)2_gen_11283_relaxed__1,4.222222222222222,2.096440251568134
CrystalLLM-no-sg,formula_Tb2Ga2Cu_gen_523_relaxed__1_relaxed.cif,-0.0014245324,-8.407354347074721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ga2Cu_gen_523_relaxed__1_relaxed.cif,-0.5405041,Tb2Ga2Cu_gen_523_relaxed__1,5.2,1.9390719429665317
CrystalLLM-no-sg,formula_TbCuAs2_gen_7209_relaxed__1_relaxed.cif,0.0050029643,-1.5140097650626263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCuAs2_gen_7209_relaxed__1_relaxed.cif,-0.72160137,TbCuAs2_gen_7209_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_TlH4F7_gen_10974_relaxed__1_relaxed.cif,1.0016887,-0.9711272333939868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlH4F7_gen_10974_relaxed__1_relaxed.cif,-1.8790116,TlH4F7_gen_10974_relaxed__1,1.1666666666666667,0.372677996249965
CrystalLLM-no-sg,formula_Tb(GePd)2_gen_10568_relaxed__1_relaxed.cif,0.0008989163,-6.977543480201435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(GePd)2_gen_10568_relaxed__1_relaxed.cif,-0.8028852,Tb(GePd)2_gen_10568_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Tl4H5O7_gen_2758_relaxed__1_relaxed.cif,-0.00089421123,-79.54359669796938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4H5O7_gen_2758_relaxed__1_relaxed.cif,0.33579165,Tl4H5O7_gen_2758_relaxed__1,4.533333333333333,1.667999467092907
CrystalLLM-no-sg,formula_Tb7Y4Pb_gen_3220_relaxed__1_relaxed.cif,-0.00042414665,-1.6422735099064705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb7Y4Pb_gen_3220_relaxed__1_relaxed.cif,-0.2645266,Tb7Y4Pb_gen_3220_relaxed__1,5.2,1.469693845669907
CrystalLLM-no-sg,formula_Tb2Ni2C3_gen_2628_relaxed__1_relaxed.cif,-8.0216676e-05,-3.810052157843087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ni2C3_gen_2628_relaxed__1_relaxed.cif,-0.32539707,Tb2Ni2C3_gen_2628_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb5SmZn3Co4_gen_9433_relaxed__1_relaxed.cif,-0.00284753,-0.6681950946156079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5SmZn3Co4_gen_9433_relaxed__1_relaxed.cif,-0.24836896,Tb5SmZn3Co4_gen_9433_relaxed__1,2.9166666666666665,1.114924013354971
CrystalLLM-no-sg,formula_Tl3Pb_gen_8110_relaxed__1_relaxed.cif,0.0003778264,-4.6290582307811416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3Pb_gen_8110_relaxed__1_relaxed.cif,0.01866281,Tl3Pb_gen_8110_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ti2Nb2In_gen_6117_relaxed__1_relaxed.cif,0.00031900778,-1.3964565139620262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Nb2In_gen_6117_relaxed__1_relaxed.cif,0.36317465,Ti2Nb2In_gen_6117_relaxed__1,6.0,3.286335345030997
CrystalLLM-no-sg,formula_TlGaSe2_gen_2903_relaxed__1_relaxed.cif,1.0000659,-0.6590782887092349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlGaSe2_gen_2903_relaxed__1_relaxed.cif,-0.64168864,TlGaSe2_gen_2903_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Tb2GaPd2_gen_9440_relaxed__1_relaxed.cif,-0.00020335987,-0.9121395185638824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2GaPd2_gen_9440_relaxed__1_relaxed.cif,-0.8675177,Tb2GaPd2_gen_9440_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_TbLuZn2_gen_11424_relaxed__1_relaxed.cif,-0.001211781,-2.38628495646335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbLuZn2_gen_11424_relaxed__1_relaxed.cif,-0.2182903,TbLuZn2_gen_11424_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Tb7Pr2Tm7_gen_3327_relaxed__1_relaxed.cif,-0.0010359474,-1.4940210167537815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb7Pr2Tm7_gen_3327_relaxed__1_relaxed.cif,0.06937419,Tb7Pr2Tm7_gen_3327_relaxed__1,4.333333333333333,1.5986105077709065
CrystalLLM-no-sg,formula_TbPr2Tl_gen_28_relaxed__1_relaxed.cif,-0.0004972592,-0.898726802606143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPr2Tl_gen_28_relaxed__1_relaxed.cif,-0.13955024,TbPr2Tl_gen_28_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Tb6Pr3Dy2In_gen_3516_relaxed__1_relaxed.cif,-0.0002721101,-2.0807904403411874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Pr3Dy2In_gen_3516_relaxed__1_relaxed.cif,0.39965102,Tb6Pr3Dy2In_gen_3516_relaxed__1,3.1,0.7000000000000001
CrystalLLM-no-sg,formula_Tb4Sm2HoTm_gen_3585_relaxed__1_relaxed.cif,-0.0010449477,-0.2095756013688517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Sm2HoTm_gen_3585_relaxed__1_relaxed.cif,0.021145582,Tb4Sm2HoTm_gen_3585_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbCeRu_gen_6457_relaxed__1_relaxed.cif,-0.0015562326,-1.350568071584738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCeRu_gen_6457_relaxed__1_relaxed.cif,-0.32641667,TbCeRu_gen_6457_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_TiNb(BiO3)2_gen_7346_relaxed__1_relaxed.cif,0.9993099,-6.851829170464566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNb(BiO3)2_gen_7346_relaxed__1_relaxed.cif,-2.3009753,TiNb(BiO3)2_gen_7346_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_TbSm3TmSc_gen_5169_relaxed__1_relaxed.cif,-0.00040967017,-1.3222276372706856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSm3TmSc_gen_5169_relaxed__1_relaxed.cif,0.38213548,TbSm3TmSc_gen_5169_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_Tb8TePbO8_gen_6320_relaxed__1_relaxed.cif,-0.0014949255,-9.357494033690458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8TePbO8_gen_6320_relaxed__1_relaxed.cif,-2.1421895,Tb8TePbO8_gen_6320_relaxed__1,3.411764705882353,1.0878377652298192
CrystalLLM-no-sg,formula_TbHo3Tl4_gen_1889_relaxed__1_relaxed.cif,0.0010107458,-1.708951503983683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo3Tl4_gen_1889_relaxed__1_relaxed.cif,0.009351119,TbHo3Tl4_gen_1889_relaxed__1,4.571428571428571,2.2587697572631282
CrystalLLM-no-sg,formula_TbYHg2_gen_9128_relaxed__1_relaxed.cif,-0.0016990528,-1.8104101940083712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbYHg2_gen_9128_relaxed__1_relaxed.cif,-0.34141052,TbYHg2_gen_9128_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Tb2ErAlO_gen_11735_relaxed__1_relaxed.cif,-0.00080546737,-0.67852496852892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ErAlO_gen_11735_relaxed__1_relaxed.cif,-1.4458754,Tb2ErAlO_gen_11735_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_Tb6AsAuSe4_gen_7122_relaxed__1_relaxed.cif,-0.00048463792,-1.593388344963315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6AsAuSe4_gen_7122_relaxed__1_relaxed.cif,-0.94233394,Tb6AsAuSe4_gen_7122_relaxed__1,6.285714285714286,1.2777531299998797
CrystalLLM-no-sg,formula_TbCe(SiNi)2_gen_1572_relaxed__1_relaxed.cif,-0.00048113242,-1.407262076736468e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCe(SiNi)2_gen_1572_relaxed__1_relaxed.cif,-0.7007381,TbCe(SiNi)2_gen_1572_relaxed__1,5.0,4.58257569495584
CrystalLLM-no-sg,formula_Ti2Ni2HPd2_gen_4884_relaxed__1_relaxed.cif,-0.0009843893,-1.658719431837932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Ni2HPd2_gen_4884_relaxed__1_relaxed.cif,-0.48731968,Ti2Ni2HPd2_gen_4884_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Tl6Cd2F11_gen_11877_relaxed__1_relaxed.cif,1.0009835,-0.4787509006059412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl6Cd2F11_gen_11877_relaxed__1_relaxed.cif,-2.1580377,Tl6Cd2F11_gen_11877_relaxed__1,2.875,2.2043990110685496
CrystalLLM-no-sg,formula_TbSm2Mg5_gen_6197_relaxed__1_relaxed.cif,-0.0003032796,-3.209495497352354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSm2Mg5_gen_6197_relaxed__1_relaxed.cif,0.33819124,TbSm2Mg5_gen_6197_relaxed__1,2.25,1.713913650100261
CrystalLLM-no-sg,formula_Tb6Y3Ho2_gen_823_relaxed__1_relaxed.cif,-0.00084498525,-0.6691724739220557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6Y3Ho2_gen_823_relaxed__1_relaxed.cif,0.01999195,Tb6Y3Ho2_gen_823_relaxed__1,10.666666666666666,2.0548046676563256
CrystalLLM-no-sg,formula_TbSm3YEr_gen_8851_relaxed__1_relaxed.cif,-0.00049373135,-0.5179588757964938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSm3YEr_gen_8851_relaxed__1_relaxed.cif,0.017411381,TbSm3YEr_gen_8851_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TiCrOsW_gen_2989_relaxed__1_relaxed.cif,-0.0014490932,-0.036891678674198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCrOsW_gen_2989_relaxed__1_relaxed.cif,0.15523368,TiCrOsW_gen_2989_relaxed__1,6.5,0.8660254037844386
CrystalLLM-no-sg,formula_Tb2ScAg_gen_7281_relaxed__1_relaxed.cif,-0.00079865754,-0.7244071986150561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ScAg_gen_7281_relaxed__1_relaxed.cif,-0.16104111,Tb2ScAg_gen_7281_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_TbNd(HoAs2)2_gen_9612_relaxed__1_relaxed.cif,-0.0013046823,-0.265520519647324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNd(HoAs2)2_gen_9612_relaxed__1_relaxed.cif,-0.70667267,TbNd(HoAs2)2_gen_9612_relaxed__1,5.2,4.069397989875161
CrystalLLM-no-sg,formula_TbDyCoRu_gen_7948_relaxed__1_relaxed.cif,-0.0013140291,-2.4666666234561085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyCoRu_gen_7948_relaxed__1_relaxed.cif,0.15029106,TbDyCoRu_gen_7948_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbHo3(Tm3Sc)2_gen_299_relaxed__1_relaxed.cif,-0.00068525225,-2.601184313975614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHo3(Tm3Sc)2_gen_299_relaxed__1_relaxed.cif,1.7583662,TbHo3(Tm3Sc)2_gen_299_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TeW5Se6_gen_8723_relaxed__1_relaxed.cif,0.020153467,-5.482694773209173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TeW5Se6_gen_8723_relaxed__1_relaxed.cif,-0.20650968,TeW5Se6_gen_8723_relaxed__1,3.75,1.7853571071357126
CrystalLLM-no-sg,formula_Ti2NbW_gen_10818_relaxed__1_relaxed.cif,0.000105671585,-4.356124998532673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2NbW_gen_10818_relaxed__1_relaxed.cif,0.32705483,Ti2NbW_gen_10818_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TbEr2Co_gen_2536_relaxed__1_relaxed.cif,-0.0015355833,-2.6918964134726115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEr2Co_gen_2536_relaxed__1_relaxed.cif,0.15990177,TbEr2Co_gen_2536_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tb3Ga3Cu2_gen_6631_relaxed__1_relaxed.cif,-0.0010197088,-1.0856719442931669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Ga3Cu2_gen_6631_relaxed__1_relaxed.cif,-0.5561143,Tb3Ga3Cu2_gen_6631_relaxed__1,4.5,2.7386127875258306
CrystalLLM-no-sg,formula_Tb2CoCl_gen_7971_relaxed__1_relaxed.cif,-0.0010556728,-0.9922055574863744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CoCl_gen_7971_relaxed__1_relaxed.cif,-0.6868856,Tb2CoCl_gen_7971_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Tl(AgAu)2_gen_9152_relaxed__1_relaxed.cif,-0.00040520728,-0.1831115815938053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(AgAu)2_gen_9152_relaxed__1_relaxed.cif,0.031153098,Tl(AgAu)2_gen_9152_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_TaPdAu_gen_1276_relaxed__1_relaxed.cif,-0.0005509369,-3.538144213632344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaPdAu_gen_1276_relaxed__1_relaxed.cif,1.3284959,TaPdAu_gen_1276_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TiCrIrOs_gen_3363_relaxed__1_relaxed.cif,-0.0018596351,-5.402406430867966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCrIrOs_gen_3363_relaxed__1_relaxed.cif,0.8230516,TiCrIrOs_gen_3363_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TlGaBiAu_gen_7337_relaxed__1_relaxed.cif,-0.00045091286,-0.5379848510515316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlGaBiAu_gen_7337_relaxed__1_relaxed.cif,-0.106620654,TlGaBiAu_gen_7337_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Tl4O3F5_gen_7473_relaxed__1_relaxed.cif,-0.031459793,-7.86096019819484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4O3F5_gen_7473_relaxed__1_relaxed.cif,-1.3578297,Tl4O3F5_gen_7473_relaxed__1,4.181818181818182,1.9455395053666087
CrystalLLM-no-sg,formula_Tl2RuCl6_gen_7731_relaxed__1_relaxed.cif,0.0022858158,-0.4769451634931571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2RuCl6_gen_7731_relaxed__1_relaxed.cif,-1.1667899,Tl2RuCl6_gen_7731_relaxed__1,3.3333333333333335,3.39934634239519
CrystalLLM-no-sg,formula_Tb2YHg_gen_1941_relaxed__1_relaxed.cif,-0.0013128743,6.458410835244347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2YHg_gen_1941_relaxed__1_relaxed.cif,-0.28127107,Tb2YHg_gen_1941_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_TbCe(GeIr)2_gen_9557_relaxed__1_relaxed.cif,-0.00013771653,-2.854817930693389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCe(GeIr)2_gen_9557_relaxed__1_relaxed.cif,-0.18664536,TbCe(GeIr)2_gen_9557_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_TbLu2Tl_gen_8517_relaxed__1_relaxed.cif,-0.0005085692,-2.6851876826793692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbLu2Tl_gen_8517_relaxed__1_relaxed.cif,-0.15433615,TbLu2Tl_gen_8517_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbAgPt4_gen_8292_relaxed__1_relaxed.cif,-0.0011178069,-0.465604496011782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbAgPt4_gen_8292_relaxed__1_relaxed.cif,-0.6474438,TbAgPt4_gen_8292_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb10Tl4HO3_gen_2952_relaxed__1_relaxed.cif,0.00042468682,-9.158943856590486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb10Tl4HO3_gen_2952_relaxed__1_relaxed.cif,-0.44129437,Tb10Tl4HO3_gen_2952_relaxed__1,2.235294117647059,1.3516617991854185
CrystalLLM-no-sg,formula_TiNiS2_gen_6957_relaxed__1_relaxed.cif,-0.0024631396,-2.978216889872329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNiS2_gen_6957_relaxed__1_relaxed.cif,-1.3276669,TiNiS2_gen_6957_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb8Co3Pb_gen_9352_relaxed__1_relaxed.cif,-0.0011909232,-2.300870708622155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8Co3Pb_gen_9352_relaxed__1_relaxed.cif,-0.24163786,Tb8Co3Pb_gen_9352_relaxed__1,2.888888888888889,1.6629588385661962
CrystalLLM-no-sg,formula_Tb2SmBi3_gen_8195_relaxed__1_relaxed.cif,-0.0011024289,-1.0186797005716968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2SmBi3_gen_8195_relaxed__1_relaxed.cif,-0.7201661,Tb2SmBi3_gen_8195_relaxed__1,3.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_Ti2Nb2Cd3O12_gen_10337_relaxed__1_relaxed.cif,0.9987571,-0.0769392981866047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Nb2Cd3O12_gen_10337_relaxed__1_relaxed.cif,-2.2686949,Ti2Nb2Cd3O12_gen_10337_relaxed__1,2.05,1.116915395184434
CrystalLLM-no-sg,formula_TbTm5Sb6_gen_1640_relaxed__1_relaxed.cif,-0.0012152866,-0.2260531307645031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTm5Sb6_gen_1640_relaxed__1_relaxed.cif,-0.7863387,TbTm5Sb6_gen_1640_relaxed__1,4.833333333333333,1.863389981249825
CrystalLLM-no-sg,formula_TbCl2_gen_7713_relaxed__1_relaxed.cif,-0.00037556142,-1.1428828611251265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCl2_gen_7713_relaxed__1_relaxed.cif,-2.4603505,TbCl2_gen_7713_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_TiMo5_gen_3291_relaxed__1_relaxed.cif,-0.0005468242,-4.540908087640115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiMo5_gen_3291_relaxed__1_relaxed.cif,0.08593337,TiMo5_gen_3291_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_TbHoMgCu_gen_11072_relaxed__1_relaxed.cif,-8.825585e-05,-2.911336689090592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbHoMgCu_gen_11072_relaxed__1_relaxed.cif,0.13501856,TbHoMgCu_gen_11072_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb2Cd2Hg_gen_3462_relaxed__1_relaxed.cif,-0.002024684,-0.7701177139148635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Cd2Hg_gen_3462_relaxed__1_relaxed.cif,-0.3391505,Tb2Cd2Hg_gen_3462_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_TiSnCl6_gen_11147_relaxed__1_relaxed.cif,1.0019201,-1.3613768997644942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiSnCl6_gen_11147_relaxed__1_relaxed.cif,-1.7817073,TiSnCl6_gen_11147_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Tl(HgI3)2_gen_6160_relaxed__1_relaxed.cif,0.99783146,-0.1080805746083263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(HgI3)2_gen_6160_relaxed__1_relaxed.cif,-0.46127462,Tl(HgI3)2_gen_6160_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_Tl8TeSe3_gen_178_relaxed__1_relaxed.cif,0.0007013716,-1.5903593907154572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl8TeSe3_gen_178_relaxed__1_relaxed.cif,-0.3161829,Tl8TeSe3_gen_178_relaxed__1,2.4615384615384617,2.3076923076923075
CrystalLLM-no-sg,formula_TbCuPdAu_gen_9616_relaxed__1_relaxed.cif,-0.0008594468,-1.216068138923212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbCuPdAu_gen_9616_relaxed__1_relaxed.cif,-0.5917019,TbCuPdAu_gen_9616_relaxed__1,4.0,1.5811388300841898
CrystalLLM-no-sg,formula_Tl2In2Hg5Sb_gen_8645_relaxed__1_relaxed.cif,-0.0012879893,-1.7094767660195769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2In2Hg5Sb_gen_8645_relaxed__1_relaxed.cif,-0.054604188,Tl2In2Hg5Sb_gen_8645_relaxed__1,3.090909090909091,1.2398346997259868
CrystalLLM-no-sg,formula_Tb5GaBr6_gen_124_relaxed__1_relaxed.cif,-0.00091153383,-2.200494744548612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5GaBr6_gen_124_relaxed__1_relaxed.cif,-1.5851113,Tb5GaBr6_gen_124_relaxed__1,4.0,1.5811388300841898
CrystalLLM-no-sg,formula_Tb2ErAg3_gen_421_relaxed__1_relaxed.cif,4.714355e-05,-1.3888669320139817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ErAg3_gen_421_relaxed__1_relaxed.cif,-0.14562471,Tb2ErAg3_gen_421_relaxed__1,5.0,0.5773502691896257
CrystalLLM-no-sg,formula_TiGeIr2_gen_9366_relaxed__1_relaxed.cif,-0.00024189427,-2.406532436667016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiGeIr2_gen_9366_relaxed__1_relaxed.cif,-0.714033,TiGeIr2_gen_9366_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl2InHg2Pb3_gen_7581_relaxed__1_relaxed.cif,-0.00080819055,-0.4351467879874944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2InHg2Pb3_gen_7581_relaxed__1_relaxed.cif,0.0075719804,Tl2InHg2Pb3_gen_7581_relaxed__1,5.571428571428571,2.381904571504724
CrystalLLM-no-sg,formula_Ti4HC2N_gen_2899_relaxed__1_relaxed.cif,-0.0023187138,-8.35822658950829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti4HC2N_gen_2899_relaxed__1_relaxed.cif,-1.1075451,Ti4HC2N_gen_2899_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TiCu4Pd2Br11_gen_6568_relaxed__1_relaxed.cif,0.0026332922,-8.710367961876263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiCu4Pd2Br11_gen_6568_relaxed__1_relaxed.cif,-0.6393671,TiCu4Pd2Br11_gen_6568_relaxed__1,4.0,1.3693063937629153
CrystalLLM-no-sg,formula_Tb3Pr2Te_gen_7274_relaxed__1_relaxed.cif,0.00018617883,-1.7780316403801495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Pr2Te_gen_7274_relaxed__1_relaxed.cif,-0.120823324,Tb3Pr2Te_gen_7274_relaxed__1,7.2,4.069397989875161
CrystalLLM-no-sg,formula_Tb2InGe2_gen_3685_relaxed__1_relaxed.cif,6.7427754e-05,-1.0876847200076133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2InGe2_gen_3685_relaxed__1_relaxed.cif,-0.7331526,Tb2InGe2_gen_3685_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Tl2Fe3PbO6_gen_5862_relaxed__1_relaxed.cif,0.0017960966,-10.578313269025395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Fe3PbO6_gen_5862_relaxed__1_relaxed.cif,-0.7000741,Tl2Fe3PbO6_gen_5862_relaxed__1,2.0,1.2909944487358056
CrystalLLM-no-sg,formula_Tl2Pb2O3_gen_10326_relaxed__1_relaxed.cif,1.0022322,-2.845314011602463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Pb2O3_gen_10326_relaxed__1_relaxed.cif,-1.18602,Tl2Pb2O3_gen_10326_relaxed__1,2.0,0.7559289460184544
CrystalLLM-no-sg,formula_Tb2(Ge2Os)5_gen_8482_relaxed__1_relaxed.cif,-0.0007069893,-2.522715587941678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2(Ge2Os)5_gen_8482_relaxed__1_relaxed.cif,-0.019927844,Tb2(Ge2Os)5_gen_8482_relaxed__1,5.25,1.984313483298443
CrystalLLM-no-sg,formula_Tb2Sn2Rh3_gen_1715_relaxed__1_relaxed.cif,-0.00013693795,-2.3141571449188167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Sn2Rh3_gen_1715_relaxed__1_relaxed.cif,-0.74735093,Tb2Sn2Rh3_gen_1715_relaxed__1,5.142857142857143,2.9965967090575756
CrystalLLM-no-sg,formula_Ti2Co2S3_gen_7288_relaxed__1_relaxed.cif,0.0010856465,-2.4160049682935307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Co2S3_gen_7288_relaxed__1_relaxed.cif,-1.1577557,Ti2Co2S3_gen_7288_relaxed__1,4.571428571428571,0.7284313590846836
CrystalLLM-no-sg,formula_TlCuBr3_gen_3411_relaxed__1_relaxed.cif,-0.004037764,-0.957725937145958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCuBr3_gen_3411_relaxed__1_relaxed.cif,-0.7020892,TlCuBr3_gen_3411_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_Tl(InGa)2_gen_10697_relaxed__1_relaxed.cif,-0.00068009645,-1.5858773869381215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(InGa)2_gen_10697_relaxed__1_relaxed.cif,0.09492114,Tl(InGa)2_gen_10697_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_TbPb2_gen_6254_relaxed__1_relaxed.cif,-0.0009628013,-0.821600718887144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPb2_gen_6254_relaxed__1_relaxed.cif,-0.3755954,TbPb2_gen_6254_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-no-sg,formula_TiGaOs2_gen_8935_relaxed__1_relaxed.cif,-0.0024514645,-3.893426360764264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiGaOs2_gen_8935_relaxed__1_relaxed.cif,-0.45016676,TiGaOs2_gen_8935_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2Er3Tm_gen_2746_relaxed__1_relaxed.cif,-0.0006467998,-2.6413706276915043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Er3Tm_gen_2746_relaxed__1_relaxed.cif,1.7357314,Tb2Er3Tm_gen_2746_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TiBePt_gen_4772_relaxed__1_relaxed.cif,-0.0012594424,-7.938976858615649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiBePt_gen_4772_relaxed__1_relaxed.cif,-0.75400436,TiBePt_gen_4772_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Tl2SCl4_gen_10341_relaxed__1_relaxed.cif,1.003855,-3.788761802355047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2SCl4_gen_10341_relaxed__1_relaxed.cif,-0.9635154,Tl2SCl4_gen_10341_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_TbNiP_gen_2017_relaxed__1_relaxed.cif,-0.0019444749,5.912356051684497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNiP_gen_2017_relaxed__1_relaxed.cif,-1.1048115,TbNiP_gen_2017_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Tb2Nd13_gen_7385_relaxed__1_relaxed.cif,-7.155165e-05,-2.332679525325793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Nd13_gen_7385_relaxed__1_relaxed.cif,0.12958762,Tb2Nd13_gen_7385_relaxed__1,6.0,1.8257418583505538
CrystalLLM-no-sg,formula_Tb11(SmIn)2_gen_9543_relaxed__1_relaxed.cif,-0.0004978776,-1.7859206991318284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb11(SmIn)2_gen_9543_relaxed__1_relaxed.cif,-0.06305506,Tb11(SmIn)2_gen_9543_relaxed__1,4.222222222222222,1.6850834320114558
CrystalLLM-no-sg,formula_Ti2FeRe_gen_6515_relaxed__1_relaxed.cif,-0.0012381226,-1.0170082047845348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2FeRe_gen_6515_relaxed__1_relaxed.cif,-0.42832002,Ti2FeRe_gen_6515_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ti7Co6P7_gen_11381_relaxed__1_relaxed.cif,-0.0011923052,-1.3872068194488274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti7Co6P7_gen_11381_relaxed__1_relaxed.cif,-0.8777797,Ti7Co6P7_gen_11381_relaxed__1,4.555555555555555,1.8019194155807616
CrystalLLM-no-sg,formula_TlCd2In_gen_8507_relaxed__1_relaxed.cif,-0.0017915405,-0.3779696884091996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCd2In_gen_8507_relaxed__1_relaxed.cif,0.0761725,TlCd2In_gen_8507_relaxed__1,7.0,0.0
CrystalLLM-no-sg,formula_Tl2Cu3RhF12_gen_2054_relaxed__1_relaxed.cif,1.0004427,-1.9842186293225365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Cu3RhF12_gen_2054_relaxed__1_relaxed.cif,-1.9313416,Tl2Cu3RhF12_gen_2054_relaxed__1,2.7058823529411766,1.7068962504172833
CrystalLLM-no-sg,formula_Tl3RhCl6_gen_4655_relaxed__1_relaxed.cif,0.9874878,-1.866864673493397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3RhCl6_gen_4655_relaxed__1_relaxed.cif,-1.1412885,Tl3RhCl6_gen_4655_relaxed__1,2.6,2.0591260281974
CrystalLLM-no-sg,formula_TbDyNi_gen_8890_relaxed__1_relaxed.cif,-0.001258798,-2.6985419476007784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyNi_gen_8890_relaxed__1_relaxed.cif,-0.0730549,TbDyNi_gen_8890_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Te2Mo3W3S4_gen_8801_relaxed__1_relaxed.cif,-0.0025544018,-1.917147362372169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te2Mo3W3S4_gen_8801_relaxed__1_relaxed.cif,-0.8731593,Te2Mo3W3S4_gen_8801_relaxed__1,3.8181818181818183,1.3360853142453697
CrystalLLM-no-sg,formula_Tb2Cd2InO7_gen_802_relaxed__1_relaxed.cif,-9.279698e-06,-8.22271196956021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Cd2InO7_gen_802_relaxed__1_relaxed.cif,-1.7217062,Tb2Cd2InO7_gen_802_relaxed__1,4.0,2.7386127875258306
CrystalLLM-no-sg,formula_TiZnCoPt_gen_5621_relaxed__1_relaxed.cif,-0.0010513179,-1.3092699926309477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiZnCoPt_gen_5621_relaxed__1_relaxed.cif,-0.55165184,TiZnCoPt_gen_5621_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlCuSbS3_gen_6648_relaxed__1_relaxed.cif,0.9982259,-0.0735955978919348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCuSbS3_gen_6648_relaxed__1_relaxed.cif,-0.44850266,TlCuSbS3_gen_6648_relaxed__1,2.1666666666666665,1.0671873729054748
CrystalLLM-no-sg,formula_Tb6AlTl_gen_1066_relaxed__1_relaxed.cif,-0.00072792545,-1.2341687195619668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6AlTl_gen_1066_relaxed__1_relaxed.cif,-0.07610064,Tb6AlTl_gen_1066_relaxed__1,3.4285714285714284,2.3211538298959886
CrystalLLM-no-sg,formula_TaTiV2Mo2W_gen_8200_relaxed__1_relaxed.cif,0.00033690035,-4.595431960094075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaTiV2Mo2W_gen_8200_relaxed__1_relaxed.cif,0.24825835,TaTiV2Mo2W_gen_8200_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb2Er3Tm6Tl_gen_9400_relaxed__1_relaxed.cif,-0.00046603382,-2.040188069067045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Er3Tm6Tl_gen_9400_relaxed__1_relaxed.cif,0.56643736,Tb2Er3Tm6Tl_gen_9400_relaxed__1,3.111111111111111,1.3698697784375504
CrystalLLM-no-sg,formula_TbErTl_gen_429_relaxed__1_relaxed.cif,-0.00041978434,-0.6737042264255262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbErTl_gen_429_relaxed__1_relaxed.cif,-0.16798018,TbErTl_gen_429_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_TbGaCo2C_gen_1823_relaxed__1_relaxed.cif,-0.0003450364,-2.3577618071528423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbGaCo2C_gen_1823_relaxed__1_relaxed.cif,0.11155391,TbGaCo2C_gen_1823_relaxed__1,4.4,3.1368774282716245
CrystalLLM-no-sg,formula_TlAg(MoO4)2_gen_9512_relaxed__1_relaxed.cif,0.9988388,-1.839969832872253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAg(MoO4)2_gen_9512_relaxed__1_relaxed.cif,-1.6107686,TlAg(MoO4)2_gen_9512_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_TbSm2Er3_gen_2639_relaxed__1_relaxed.cif,-0.000742726,-0.8412164626387155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSm2Er3_gen_2639_relaxed__1_relaxed.cif,0.012269691,TbSm2Er3_gen_2639_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ti6BiHN_gen_11462_relaxed__1_relaxed.cif,-0.0006495118,-42.15694648566269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti6BiHN_gen_11462_relaxed__1_relaxed.cif,1.6325698,Ti6BiHN_gen_11462_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ti2HgRh_gen_25_relaxed__1_relaxed.cif,-0.00091834366,-1.0018116780269057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2HgRh_gen_25_relaxed__1_relaxed.cif,-0.4430559,Ti2HgRh_gen_25_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_Tb3Tm_gen_9395_relaxed__1_relaxed.cif,-0.0011321977,-0.0314348763860835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Tm_gen_9395_relaxed__1_relaxed.cif,0.034754097,Tb3Tm_gen_9395_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tl3InHg2_gen_1486_relaxed__1_relaxed.cif,-0.0012893528,-0.0338975533701023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3InHg2_gen_1486_relaxed__1_relaxed.cif,0.016517118,Tl3InHg2_gen_1486_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Tb4NiPd3_gen_5052_relaxed__1_relaxed.cif,-0.00084753335,-0.9952612289477014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4NiPd3_gen_5052_relaxed__1_relaxed.cif,-0.762645,Tb4NiPd3_gen_5052_relaxed__1,4.625,2.54644359843292
CrystalLLM-no-sg,formula_Tl(In5Hg4)2_gen_5084_relaxed__1_relaxed.cif,-0.0009666942,-0.5707049846454292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(In5Hg4)2_gen_5084_relaxed__1_relaxed.cif,-0.0028994977,Tl(In5Hg4)2_gen_5084_relaxed__1,5.733333333333333,2.2350739485653612
CrystalLLM-no-sg,formula_Te2H3S2Br5_gen_4534_relaxed__1_relaxed.cif,1.0029008,-4.942189951261163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te2H3S2Br5_gen_4534_relaxed__1_relaxed.cif,-0.42872503,Te2H3S2Br5_gen_4534_relaxed__1,2.75,2.0463381929681126
CrystalLLM-no-sg,formula_TbPr2Er4Tm_gen_9336_relaxed__1_relaxed.cif,-0.00076890737,-1.0518674660197256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPr2Er4Tm_gen_9336_relaxed__1_relaxed.cif,0.024157435,TbPr2Er4Tm_gen_9336_relaxed__1,10.285714285714286,1.2777531299998797
CrystalLLM-no-sg,formula_Tb2ZnPd_gen_8162_relaxed__1_relaxed.cif,-0.0007884167,-0.8077007934487401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ZnPd_gen_8162_relaxed__1_relaxed.cif,-0.6224874,Tb2ZnPd_gen_8162_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2ErLu_gen_10101_relaxed__1_relaxed.cif,-0.00096266717,-0.5668936512024194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2ErLu_gen_10101_relaxed__1_relaxed.cif,0.012274101,Tb2ErLu_gen_10101_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TbInCu_gen_9603_relaxed__1_relaxed.cif,-0.00040449575,-1.61686225215073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbInCu_gen_9603_relaxed__1_relaxed.cif,-0.36512905,TbInCu_gen_9603_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ti6Al2Fe_gen_399_relaxed__1_relaxed.cif,-0.001184579,-1.1503536966380589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti6Al2Fe_gen_399_relaxed__1_relaxed.cif,-0.31960458,Ti6Al2Fe_gen_399_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_TaSe2_gen_1923_relaxed__1_relaxed.cif,0.0013498776,-0.0286548539915909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaSe2_gen_1923_relaxed__1_relaxed.cif,-0.6708362,TaSe2_gen_1923_relaxed__1,3.533333333333333,1.499629583893599
CrystalLLM-no-sg,formula_Tb(Zn2Si)2_gen_6280_relaxed__1_relaxed.cif,0.00018963218,-0.8097254225208725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(Zn2Si)2_gen_6280_relaxed__1_relaxed.cif,-0.2639997,Tb(Zn2Si)2_gen_6280_relaxed__1,3.7142857142857144,2.1852940772540506
CrystalLLM-no-sg,formula_Tb2Sn3Ir2_gen_10438_relaxed__1_relaxed.cif,0.0003586784,-1.8071963978388728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Sn3Ir2_gen_10438_relaxed__1_relaxed.cif,-0.6661961,Tb2Sn3Ir2_gen_10438_relaxed__1,8.571428571428571,1.3997084244475304
CrystalLLM-no-sg,formula_TbEr2HgC_gen_430_relaxed__1_relaxed.cif,0.00067636,-5.1345855254331365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEr2HgC_gen_430_relaxed__1_relaxed.cif,-0.2593888,TbEr2HgC_gen_430_relaxed__1,4.0,4.147288270665544
CrystalLLM-no-sg,formula_TbAlZnPt2_gen_7269_relaxed__1_relaxed.cif,-0.0013939738,-4.5147411612398605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbAlZnPt2_gen_7269_relaxed__1_relaxed.cif,-0.6084428,TbAlZnPt2_gen_7269_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Tl12Sn3Sb5_gen_469_relaxed__1_relaxed.cif,-0.00015041605,-0.3366733012359287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl12Sn3Sb5_gen_469_relaxed__1_relaxed.cif,0.015004218,Tl12Sn3Sb5_gen_469_relaxed__1,5.666666666666667,1.3743685418725535
CrystalLLM-no-sg,formula_TiAlZn2_gen_10499_relaxed__1_relaxed.cif,-0.0002632998,-4.976686652603068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiAlZn2_gen_10499_relaxed__1_relaxed.cif,0.42134514,TiAlZn2_gen_10499_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Tl2CrAgCl6_gen_5046_relaxed__1_relaxed.cif,0.0050940737,-0.9643361000706844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CrAgCl6_gen_5046_relaxed__1_relaxed.cif,-1.3320392,Tl2CrAgCl6_gen_5046_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_TbAl8Ga3_gen_1270_relaxed__1_relaxed.cif,0.00040509924,-2.7009805647000427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbAl8Ga3_gen_1270_relaxed__1_relaxed.cif,-0.21079087,TbAl8Ga3_gen_1270_relaxed__1,6.8,2.3579652245103193
CrystalLLM-no-sg,formula_TbYHgOs_gen_7027_relaxed__1_relaxed.cif,-0.0006298274,-2.9136696449407866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbYHgOs_gen_7027_relaxed__1_relaxed.cif,0.3262602,TbYHgOs_gen_7027_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tb2NdGa_gen_3520_relaxed__1_relaxed.cif,-0.00086768717,-0.860052760703791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2NdGa_gen_3520_relaxed__1_relaxed.cif,-0.302159,Tb2NdGa_gen_3520_relaxed__1,5.5,1.118033988749895
CrystalLLM-no-sg,formula_Tl3VS4_gen_1906_relaxed__1_relaxed.cif,0.99940884,-0.7797940592446876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl3VS4_gen_1906_relaxed__1_relaxed.cif,-0.87963104,Tl3VS4_gen_1906_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_TiO2_gen_10028_relaxed__1_relaxed.cif,1.001305,-2.1528644139959514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiO2_gen_10028_relaxed__1_relaxed.cif,-3.556642,TiO2_gen_10028_relaxed__1,3.0,0.816496580927726
CrystalLLM-no-sg,formula_Ti2ReRh_gen_6809_relaxed__1_relaxed.cif,-0.0006334819,-9.933316258139326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2ReRh_gen_6809_relaxed__1_relaxed.cif,-0.70281696,Ti2ReRh_gen_6809_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb6AlTe2_gen_10419_relaxed__1_relaxed.cif,-0.00010878965,-0.2643592714925454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb6AlTe2_gen_10419_relaxed__1_relaxed.cif,-0.794628,Tb6AlTe2_gen_10419_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-no-sg,formula_Tb2TlHgTe4_gen_5611_relaxed__1_relaxed.cif,0.9978932,-1.1392082672870854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2TlHgTe4_gen_5611_relaxed__1_relaxed.cif,-1.1027545,Tb2TlHgTe4_gen_5611_relaxed__1,4.5,1.0
CrystalLLM-no-sg,formula_TbDy2CdC_gen_1470_relaxed__1_relaxed.cif,-0.0004967153,-8.755871053583807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDy2CdC_gen_1470_relaxed__1_relaxed.cif,0.5205232,TbDy2CdC_gen_1470_relaxed__1,6.0,3.03315017762062
CrystalLLM-no-sg,formula_TbDyAgRh_gen_6742_relaxed__1_relaxed.cif,-0.0009640977,-2.67026862230643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbDyAgRh_gen_6742_relaxed__1_relaxed.cif,0.4246941,TbDyAgRh_gen_6742_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TiSnPd2_gen_11041_relaxed__1_relaxed.cif,-0.00030124187,-0.6590558957763153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiSnPd2_gen_11041_relaxed__1_relaxed.cif,-0.5227963,TiSnPd2_gen_11041_relaxed__1,7.5,0.8660254037844386
CrystalLLM-no-sg,formula_TlCuTe4_gen_3056_relaxed__1_relaxed.cif,0.99937344,-0.0858319597833812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCuTe4_gen_3056_relaxed__1_relaxed.cif,-0.47376582,TlCuTe4_gen_3056_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tl2SbCl7_gen_6179_relaxed__1_relaxed.cif,0.9985131,-0.6572669617141459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2SbCl7_gen_6179_relaxed__1_relaxed.cif,-1.2550783,Tl2SbCl7_gen_6179_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_TbMgAl2CuPd3_gen_1871_relaxed__1_relaxed.cif,-0.0001397878,-2.1412524596855373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbMgAl2CuPd3_gen_1871_relaxed__1_relaxed.cif,-0.687258,TbMgAl2CuPd3_gen_1871_relaxed__1,5.333333333333333,1.632993161855452
CrystalLLM-no-sg,formula_Tb2CuPt_gen_4094_relaxed__1_relaxed.cif,-0.0015213154,-0.0750452550783399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2CuPt_gen_4094_relaxed__1_relaxed.cif,-0.77639437,Tb2CuPt_gen_4094_relaxed__1,9.0,1.0
CrystalLLM-no-sg,formula_TiB6Rh13_gen_4183_relaxed__1_relaxed.cif,-6.828457e-05,-2.569369021044148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiB6Rh13_gen_4183_relaxed__1_relaxed.cif,-0.30232626,TiB6Rh13_gen_4183_relaxed__1,2.6875,1.3095204274848102
CrystalLLM-no-sg,formula_Tb2Ho3Ru2_gen_4638_relaxed__1_relaxed.cif,-0.00082602724,-1.9220285029785733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2Ho3Ru2_gen_4638_relaxed__1_relaxed.cif,-0.232037,Tb2Ho3Ru2_gen_4638_relaxed__1,4.0,4.396968652757639
CrystalLLM-no-sg,formula_Tl(PbAu)3_gen_3486_relaxed__1_relaxed.cif,-0.00062904507,-0.9474512881954918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(PbAu)3_gen_3486_relaxed__1_relaxed.cif,0.003847897,Tl(PbAu)3_gen_3486_relaxed__1,4.285714285714286,0.6998542122237652
CrystalLLM-no-sg,formula_TlAgPbBr4_gen_5655_relaxed__1_relaxed.cif,0.99738204,-1.2571802993552983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlAgPbBr4_gen_5655_relaxed__1_relaxed.cif,-0.59709376,TlAgPbBr4_gen_5655_relaxed__1,2.857142857142857,2.6954231805876008
CrystalLLM-no-sg,formula_Tb2MnGa4Ni3_gen_9906_relaxed__1_relaxed.cif,-0.0018247105,-0.0534954253415411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2MnGa4Ni3_gen_9906_relaxed__1_relaxed.cif,-0.538535,Tb2MnGa4Ni3_gen_9906_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Tb2RhAu5_gen_4923_relaxed__1_relaxed.cif,-0.00023466349,-1.4398719707815937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2RhAu5_gen_4923_relaxed__1_relaxed.cif,-0.55212116,Tb2RhAu5_gen_4923_relaxed__1,5.777777777777778,1.9309052441091963
CrystalLLM-no-sg,formula_Te3IrAu2_gen_2292_relaxed__1_relaxed.cif,0.0004971996,-1.8509410314817527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Te3IrAu2_gen_2292_relaxed__1_relaxed.cif,0.4275985,Te3IrAu2_gen_2292_relaxed__1,8.666666666666666,1.4907119849998596
CrystalLLM-no-sg,formula_Tb7Nd3DyHo_gen_4898_relaxed__1_relaxed.cif,-0.0006396249,-0.19306481601752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb7Nd3DyHo_gen_4898_relaxed__1_relaxed.cif,0.10154694,Tb7Nd3DyHo_gen_4898_relaxed__1,8.0,1.3093073414159542
CrystalLLM-no-sg,formula_Tl2Bi5Pb6_gen_1862_relaxed__1_relaxed.cif,0.0003142953,-0.9683778871621536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2Bi5Pb6_gen_1862_relaxed__1_relaxed.cif,-0.014359444,Tl2Bi5Pb6_gen_1862_relaxed__1,6.181818181818182,3.3253347560312516
CrystalLLM-no-sg,formula_TbNdAgPd_gen_830_relaxed__1_relaxed.cif,-0.00049648806,-2.411441604815652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdAgPd_gen_830_relaxed__1_relaxed.cif,0.26421183,TbNdAgPd_gen_830_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbTaRu_gen_3633_relaxed__1_relaxed.cif,-0.0011230186,-8.807933578335637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbTaRu_gen_3633_relaxed__1_relaxed.cif,-0.38479912,TbTaRu_gen_3633_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_TlHg2_gen_6190_relaxed__1_relaxed.cif,-0.0019624308,-5.858984030021197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlHg2_gen_6190_relaxed__1_relaxed.cif,-0.02554822,TlHg2_gen_6190_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-no-sg,formula_Tl5Pd8_gen_528_relaxed__1_relaxed.cif,-0.0012505017,-2.159798069879055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5Pd8_gen_528_relaxed__1_relaxed.cif,-0.045448333,Tl5Pd8_gen_528_relaxed__1,6.4,2.8000000000000003
CrystalLLM-no-sg,formula_TbEuCu2_gen_5151_relaxed__1_relaxed.cif,0.00038461387,-1.3785496690814454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEuCu2_gen_5151_relaxed__1_relaxed.cif,-0.17706199,TbEuCu2_gen_5151_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Tb3YEr3S8_gen_313_relaxed__1_relaxed.cif,0.10969895,-4.400134226031805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3YEr3S8_gen_313_relaxed__1_relaxed.cif,-2.3380983,Tb3YEr3S8_gen_313_relaxed__1,5.3125,1.529654781315052
CrystalLLM-no-sg,formula_Tb4Bi2Ir_gen_90_relaxed__1_relaxed.cif,-0.0015569255,-2.0277956466480487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4Bi2Ir_gen_90_relaxed__1_relaxed.cif,-0.6940187,Tb4Bi2Ir_gen_90_relaxed__1,5.0,4.123105625617661
CrystalLLM-no-sg,formula_Tb3Dy4Er4Sc_gen_6367_relaxed__1_relaxed.cif,-0.0009955429,-3.0580794654979906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Dy4Er4Sc_gen_6367_relaxed__1_relaxed.cif,-0.013241619,Tb3Dy4Er4Sc_gen_6367_relaxed__1,6.2727272727272725,2.8948515141983013
CrystalLLM-no-sg,formula_Tb2S3Br5_gen_10585_relaxed__1_relaxed.cif,1.0002239,-0.2600622484389621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2S3Br5_gen_10585_relaxed__1_relaxed.cif,-1.9729525,Tb2S3Br5_gen_10585_relaxed__1,2.25,1.6393596310755
CrystalLLM-no-sg,formula_TbAs2Ru_gen_11298_relaxed__1_relaxed.cif,-0.0031247698,-9.92846548470788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbAs2Ru_gen_11298_relaxed__1_relaxed.cif,-0.92079437,TbAs2Ru_gen_11298_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_TbPr2ErTm2_gen_9796_relaxed__1_relaxed.cif,-0.0008284189,-0.3258948050382255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbPr2ErTm2_gen_9796_relaxed__1_relaxed.cif,0.038162768,TbPr2ErTm2_gen_9796_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TiNbGa_gen_708_relaxed__1_relaxed.cif,0.0005922429,-1.3660401648102956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiNbGa_gen_708_relaxed__1_relaxed.cif,-0.3355356,TiNbGa_gen_708_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Tb2HoTe_gen_10864_relaxed__1_relaxed.cif,-0.00112601,-1.2755646562768774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2HoTe_gen_10864_relaxed__1_relaxed.cif,-0.72980046,Tb2HoTe_gen_10864_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tb4HC_gen_4393_relaxed__1_relaxed.cif,-0.00026208162,-15.59727191897717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb4HC_gen_4393_relaxed__1_relaxed.cif,0.17861724,Tb4HC_gen_4393_relaxed__1,4.0,2.7688746209726918
CrystalLLM-no-sg,formula_Tb2PdRh_gen_2040_relaxed__1_relaxed.cif,-0.000100784004,-0.8075396304302708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2PdRh_gen_2040_relaxed__1_relaxed.cif,-0.8946315,Tb2PdRh_gen_2040_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tb2DyCd_gen_6626_relaxed__1_relaxed.cif,-0.00084797293,1.4280478307468891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2DyCd_gen_6626_relaxed__1_relaxed.cif,-0.14838856,Tb2DyCd_gen_6626_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Tb2PrSmSb4_gen_7557_relaxed__1_relaxed.cif,-0.00076268613,-2.2468532829085124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2PrSmSb4_gen_7557_relaxed__1_relaxed.cif,-0.7460046,Tb2PrSmSb4_gen_7557_relaxed__1,8.2,3.8157568056677826
CrystalLLM-no-sg,formula_Tl2CuSn2Te3_gen_27_relaxed__1_relaxed.cif,0.99843156,-1.7811680975557378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2CuSn2Te3_gen_27_relaxed__1_relaxed.cif,-0.20182244,Tl2CuSn2Te3_gen_27_relaxed__1,3.375,1.4947825928876748
CrystalLLM-no-sg,formula_TlCr(GeCl4)2_gen_47_relaxed__1_relaxed.cif,0.9986477,-0.5636921859709376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCr(GeCl4)2_gen_47_relaxed__1_relaxed.cif,-1.3391573,TlCr(GeCl4)2_gen_47_relaxed__1,2.5,1.707825127659933
CrystalLLM-no-sg,formula_Tl5BiTe6_gen_9123_relaxed__1_relaxed.cif,-0.00052772835,-0.3782649630775594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl5BiTe6_gen_9123_relaxed__1_relaxed.cif,0.009012938,Tl5BiTe6_gen_9123_relaxed__1,4.166666666666667,1.9930434571835665
CrystalLLM-no-sg,formula_Tb5Sb_gen_1966_relaxed__1_relaxed.cif,6.6921115e-05,-1.086456658364042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Sb_gen_1966_relaxed__1_relaxed.cif,-0.36649454,Tb5Sb_gen_1966_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl7Se5_gen_4243_relaxed__1_relaxed.cif,1.0030594,-1.2866477896742397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl7Se5_gen_4243_relaxed__1_relaxed.cif,-0.16004969,Tl7Se5_gen_4243_relaxed__1,2.5454545454545454,0.8907235428302466
CrystalLLM-no-sg,formula_TlH2F3_gen_7749_relaxed__1_relaxed.cif,1.0012434,-2.34254306337917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlH2F3_gen_7749_relaxed__1_relaxed.cif,-1.8627646,TlH2F3_gen_7749_relaxed__1,2.0,1.8257418583505538
CrystalLLM-no-sg,formula_Tb5Sm2Dy2Er_gen_10046_relaxed__1_relaxed.cif,-0.0007246882,-0.7779593218131025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb5Sm2Dy2Er_gen_10046_relaxed__1_relaxed.cif,0.12663224,Tb5Sm2Dy2Er_gen_10046_relaxed__1,7.428571428571429,0.4948716593053935
CrystalLLM-no-sg,formula_Tb3Ge5Rh4_gen_3501_relaxed__1_relaxed.cif,0.00037125498,-0.1181546258089956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb3Ge5Rh4_gen_3501_relaxed__1_relaxed.cif,-0.85450673,Tb3Ge5Rh4_gen_3501_relaxed__1,3.9166666666666665,1.8008485654145259
CrystalLLM-no-sg,formula_TbNdTmMg_gen_805_relaxed__1_relaxed.cif,-0.0005421974,-1.1013202054252516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbNdTmMg_gen_805_relaxed__1_relaxed.cif,1.1649754,TbNdTmMg_gen_805_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Tl4(AgBr4)3_gen_8791_relaxed__1_relaxed.cif,0.0044976473,-4.8774174944241466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl4(AgBr4)3_gen_8791_relaxed__1_relaxed.cif,-0.27175203,Tl4(AgBr4)3_gen_8791_relaxed__1,6.285714285714286,1.4846149779161806
CrystalLLM-no-sg,formula_Tb8GaRh5_gen_5581_relaxed__1_relaxed.cif,-0.001346495,-0.0241535593338244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb8GaRh5_gen_5581_relaxed__1_relaxed.cif,-0.805933,Tb8GaRh5_gen_5581_relaxed__1,4.0,2.03100960115899
CrystalLLM-no-sg,formula_Tb2DyHo2Mg_gen_6532_relaxed__1_relaxed.cif,-0.00074409693,-0.5460047736641106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2DyHo2Mg_gen_6532_relaxed__1_relaxed.cif,0.022269472,Tb2DyHo2Mg_gen_6532_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl(AgCl3)2_gen_1361_relaxed__1_relaxed.cif,0.9991946,-0.5035085919597738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(AgCl3)2_gen_1361_relaxed__1_relaxed.cif,-0.87297416,Tl(AgCl3)2_gen_1361_relaxed__1,2.857142857142857,1.5518257844571737
CrystalLLM-no-sg,formula_TlCuSe_gen_7447_relaxed__1_relaxed.cif,0.003109496,-0.9748259012448142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlCuSe_gen_7447_relaxed__1_relaxed.cif,-0.20451955,TlCuSe_gen_7447_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_TbSn3_gen_8648_relaxed__1_relaxed.cif,0.00047668815,-5.8749641292157375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSn3_gen_8648_relaxed__1_relaxed.cif,-0.4621898,TbSn3_gen_8648_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TaS_gen_4895_relaxed__1_relaxed.cif,-0.0005116612,-3.546213566010929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TaS_gen_4895_relaxed__1_relaxed.cif,-1.0359396,TaS_gen_4895_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_Tb2GeBr_gen_1134_relaxed__1_relaxed.cif,-0.0017889105,-0.1729571386560729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb2GeBr_gen_1134_relaxed__1_relaxed.cif,-1.3632185,Tb2GeBr_gen_1134_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Ti2BeCr_gen_1824_relaxed__1_relaxed.cif,-0.00048187003,7.064544455094435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2BeCr_gen_1824_relaxed__1_relaxed.cif,-0.1501019,Ti2BeCr_gen_1824_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TiHg_gen_1574_relaxed__1_relaxed.cif,-0.0018066205,-2.9119294695984932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TiHg_gen_1574_relaxed__1_relaxed.cif,0.07408562,TiHg_gen_1574_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tl(GaI4)2_gen_8111_relaxed__1_relaxed.cif,0.9981961,1.6444949941569738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl(GaI4)2_gen_8111_relaxed__1_relaxed.cif,-0.81761515,Tl(GaI4)2_gen_8111_relaxed__1,2.0,1.7056057308448835
CrystalLLM-no-sg,formula_Tl13Pd5_gen_5564_relaxed__1_relaxed.cif,-0.0011022836,-1.5260232313673163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl13Pd5_gen_5564_relaxed__1_relaxed.cif,0.0050463825,Tl13Pd5_gen_5564_relaxed__1,8.0,4.123105625617661
CrystalLLM-no-sg,formula_TlHg2Au_gen_5703_relaxed__1_relaxed.cif,-0.00054714084,-0.5793564643843391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TlHg2Au_gen_5703_relaxed__1_relaxed.cif,0.022438154,TlHg2Au_gen_5703_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Ti2Ga3Pd2_gen_8317_relaxed__1_relaxed.cif,-0.0002892539,-3.6165717931195904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Ti2Ga3Pd2_gen_8317_relaxed__1_relaxed.cif,0.19288912,Ti2Ga3Pd2_gen_8317_relaxed__1,3.7142857142857144,1.1605769149479943
CrystalLLM-no-sg,formula_Tl2SO4_gen_2988_relaxed__1_relaxed.cif,1.0023336,-7.417706770129814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tl2SO4_gen_2988_relaxed__1_relaxed.cif,-1.0310103,Tl2SO4_gen_2988_relaxed__1,2.2857142857142856,1.0301575072754257
CrystalLLM-no-sg,formula_TbEuTe2_gen_4776_relaxed__1_relaxed.cif,1.0313507,-8.23647815840072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbEuTe2_gen_4776_relaxed__1_relaxed.cif,-1.7188314,TbEuTe2_gen_4776_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TbSm3Dy2Ho_gen_3147_relaxed__1_relaxed.cif,-0.0005758591,-1.98915711524644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TbSm3Dy2Ho_gen_3147_relaxed__1_relaxed.cif,0.8052114,TbSm3Dy2Ho_gen_3147_relaxed__1,4.0,1.6733200530681511
CrystalLLM-no-sg,formula_TeI_gen_3946_relaxed__1_relaxed.cif,0.99893796,-3.338925303078252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_TeI_gen_3946_relaxed__1_relaxed.cif,-0.052686945,TeI_gen_3946_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Tb(SiRu)2_gen_2859_relaxed__1_relaxed.cif,-0.0019807033,-0.6272472296844743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part1/formula_Tb(SiRu)2_gen_2859_relaxed__1_relaxed.cif,-0.84547627,Tb(SiRu)2_gen_2859_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_CeCdAg2_gen_11798_relaxed__1_relaxed.cif,-0.0005195923,-1.652364009613062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCdAg2_gen_11798_relaxed__1_relaxed.cif,-0.11616817,CeCdAg2_gen_11798_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ce4OsSI2_gen_3219_relaxed__1_relaxed.cif,0.0013779998,-0.4029526619666351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4OsSI2_gen_3219_relaxed__1_relaxed.cif,-1.1914107,Ce4OsSI2_gen_3219_relaxed__1,4.0,1.224744871391589
CrystalLLM-no-sg,formula_CeZn_gen_9067_relaxed__1_relaxed.cif,-0.00070487335,-6.43756521369881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZn_gen_9067_relaxed__1_relaxed.cif,-0.24290167,CeZn_gen_9067_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_CeZn8_gen_2739_relaxed__1_relaxed.cif,-0.002074454,-1.768674553925326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZn8_gen_2739_relaxed__1_relaxed.cif,-0.17050193,CeZn8_gen_2739_relaxed__1,6.666666666666667,1.8856180831641267
CrystalLLM-no-sg,formula_CaAlGe_gen_8165_relaxed__1_relaxed.cif,0.0010493845,-1.3440579748505818e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAlGe_gen_8165_relaxed__1_relaxed.cif,-0.53994095,CaAlGe_gen_8165_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_CaHf2Zn_gen_2382_relaxed__1_relaxed.cif,-0.00062609464,-3.304088133134919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaHf2Zn_gen_2382_relaxed__1_relaxed.cif,-0.078065805,CaHf2Zn_gen_2382_relaxed__1,8.5,2.179449471770337
CrystalLLM-no-sg,formula_Ce3Mn_gen_9258_relaxed__1_relaxed.cif,-0.0025384054,-0.9500291838276615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Mn_gen_9258_relaxed__1_relaxed.cif,0.12766904,Ce3Mn_gen_9258_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_CdHgPb_gen_1553_relaxed__1_relaxed.cif,-0.0020519644,-1.1440327044852787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdHgPb_gen_1553_relaxed__1_relaxed.cif,0.02256912,CdHgPb_gen_1553_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CaNdS2_gen_5065_relaxed__1_relaxed.cif,-0.0023532994,5.836722003896481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNdS2_gen_5065_relaxed__1_relaxed.cif,-2.3331575,CaNdS2_gen_5065_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaCl2_gen_10423_relaxed__1_relaxed.cif,1.0006644,-0.1766078805321543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCl2_gen_10423_relaxed__1_relaxed.cif,-2.7405586,CaCl2_gen_10423_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_CaPrNdHo5_gen_10175_relaxed__1_relaxed.cif,-0.00089879334,-3.3492274396638635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPrNdHo5_gen_10175_relaxed__1_relaxed.cif,0.16904393,CaPrNdHo5_gen_10175_relaxed__1,4.6,3.4409301068170506
CrystalLLM-no-sg,formula_Ca2Si2Ag_gen_6162_relaxed__1_relaxed.cif,-0.001875598,-0.4409162630099417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Si2Ag_gen_6162_relaxed__1_relaxed.cif,-0.4834528,Ca2Si2Ag_gen_6162_relaxed__1,4.8,3.54400902933387
CrystalLLM-no-sg,formula_CaNd2Lu_gen_1969_relaxed__1_relaxed.cif,-0.0005984679,-1.5604001618496437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNd2Lu_gen_1969_relaxed__1_relaxed.cif,0.28483424,CaNd2Lu_gen_1969_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_CaEuHg2_gen_7754_relaxed__1_relaxed.cif,-0.00089967623,-6.422095258387441e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaEuHg2_gen_7754_relaxed__1_relaxed.cif,-0.563964,CaEuHg2_gen_7754_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CrCd2PbCl8_gen_9750_relaxed__1_relaxed.cif,0.99962854,-0.2426433066099018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrCd2PbCl8_gen_9750_relaxed__1_relaxed.cif,-1.4350475,CrCd2PbCl8_gen_9750_relaxed__1,2.8333333333333335,2.0749832663314556
CrystalLLM-no-sg,formula_CaGa4Sn_gen_11839_relaxed__1_relaxed.cif,-0.00034923851,-1.2565847891618316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGa4Sn_gen_11839_relaxed__1_relaxed.cif,-0.28999782,CaGa4Sn_gen_11839_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ce5ReSi4_gen_7074_relaxed__1_relaxed.cif,0.00020152703,-2.2646153445804487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5ReSi4_gen_7074_relaxed__1_relaxed.cif,-0.59957534,Ce5ReSi4_gen_7074_relaxed__1,2.4,2.0591260281973995
CrystalLLM-no-sg,formula_CeErZn_gen_107_relaxed__1_relaxed.cif,-0.002043739,-0.6821226154382236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeErZn_gen_107_relaxed__1_relaxed.cif,-0.29728687,CeErZn_gen_107_relaxed__1,9.5,1.118033988749895
CrystalLLM-no-sg,formula_CaYAl4_gen_10663_relaxed__1_relaxed.cif,-0.0005456507,-3.0047838288709285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaYAl4_gen_10663_relaxed__1_relaxed.cif,-0.13282943,CaYAl4_gen_10663_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ce3AuN_gen_1422_relaxed__1_relaxed.cif,-0.0003087707,-0.8627905092754121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3AuN_gen_1422_relaxed__1_relaxed.cif,-0.8740305,Ce3AuN_gen_1422_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Cs(NiCl3)2_gen_427_relaxed__1_relaxed.cif,1.0016224,-1.4431995932407475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(NiCl3)2_gen_427_relaxed__1_relaxed.cif,-1.4303311,Cs(NiCl3)2_gen_427_relaxed__1,2.0,1.632993161855452
CrystalLLM-no-sg,formula_Ca3Tb3ScTe8_gen_8689_relaxed__1_relaxed.cif,0.00048085302,-5.651083452508831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Tb3ScTe8_gen_8689_relaxed__1_relaxed.cif,-0.8050649,Ca3Tb3ScTe8_gen_8689_relaxed__1,3.75,1.299038105676658
CrystalLLM-no-sg,formula_CeCuAu_gen_9579_relaxed__1_relaxed.cif,-0.00020166114,-0.8507223993237344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCuAu_gen_9579_relaxed__1_relaxed.cif,-0.46007746,CeCuAu_gen_9579_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Cd2Ga4I9_gen_7654_relaxed__1_relaxed.cif,-0.00016196445,-2.920971870545837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Ga4I9_gen_7654_relaxed__1_relaxed.cif,0.040844947,Cd2Ga4I9_gen_7654_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaDy(PbO3)2_gen_4515_relaxed__1_relaxed.cif,2.6412308e-06,-8.171314897093097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaDy(PbO3)2_gen_4515_relaxed__1_relaxed.cif,-1.9225489,CaDy(PbO3)2_gen_4515_relaxed__1,4.0,3.0983866769659336
CrystalLLM-no-sg,formula_Ca4Ce5PbAu2_gen_5804_relaxed__1_relaxed.cif,-0.0021384172,-1.1480658531654129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4Ce5PbAu2_gen_5804_relaxed__1_relaxed.cif,-0.1779787,Ca4Ce5PbAu2_gen_5804_relaxed__1,4.0,3.0
CrystalLLM-no-sg,formula_CaLaSmTm_gen_582_relaxed__1_relaxed.cif,-0.00049165636,-0.9118308943371812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLaSmTm_gen_582_relaxed__1_relaxed.cif,-3.3540697,CaLaSmTm_gen_582_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs2Ag2TeI7_gen_6338_relaxed__1_relaxed.cif,0.9996929,-0.1678286013845291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Ag2TeI7_gen_6338_relaxed__1_relaxed.cif,-0.81715083,Cs2Ag2TeI7_gen_6338_relaxed__1,3.090909090909091,0.899954085146515
CrystalLLM-no-sg,formula_CaLa5_gen_11291_relaxed__1_relaxed.cif,-0.0017933324,-0.0487624027024615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLa5_gen_11291_relaxed__1_relaxed.cif,0.027253479,CaLa5_gen_11291_relaxed__1,10.666666666666666,1.4907119849998596
CrystalLLM-no-sg,formula_CeSb2_gen_6256_relaxed__1_relaxed.cif,-0.00023914129,-0.3365562102900862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSb2_gen_6256_relaxed__1_relaxed.cif,-0.89487386,CeSb2_gen_6256_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Ca2Yb3Sb2_gen_11509_relaxed__1_relaxed.cif,2.1256506e-05,-0.3249124748536501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Yb3Sb2_gen_11509_relaxed__1_relaxed.cif,-0.9555224,Ca2Yb3Sb2_gen_11509_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_CaZnCuPd_gen_6394_relaxed__1_relaxed.cif,-0.0003387183,-2.5355634433637424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaZnCuPd_gen_6394_relaxed__1_relaxed.cif,-0.27138,CaZnCuPd_gen_6394_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_CdH5_gen_7046_relaxed__1_relaxed.cif,0.9969405,-7.669571076028999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdH5_gen_7046_relaxed__1_relaxed.cif,0.0066821873,CdH5_gen_7046_relaxed__1,1.8333333333333333,1.0671873729054748
CrystalLLM-no-sg,formula_Ca2ZnAg3Ge4_gen_3390_relaxed__1_relaxed.cif,-0.0011576638,-0.0227224352149978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2ZnAg3Ge4_gen_3390_relaxed__1_relaxed.cif,-0.31734762,Ca2ZnAg3Ge4_gen_3390_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Ce5Sc_gen_66_relaxed__1_relaxed.cif,-0.0012967959,-7.463113935121394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5Sc_gen_66_relaxed__1_relaxed.cif,0.1672715,Ce5Sc_gen_66_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CoAgF4_gen_5645_relaxed__1_relaxed.cif,0.0024126135,-1.6932755211660717e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoAgF4_gen_5645_relaxed__1_relaxed.cif,-1.9281756,CoAgF4_gen_5645_relaxed__1,3.0,1.5275252316519468
CrystalLLM-no-sg,formula_Ce3Dy2HoSe6_gen_466_relaxed__1_relaxed.cif,0.00020558015,-0.0315491796564515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Dy2HoSe6_gen_466_relaxed__1_relaxed.cif,-1.9886531,Ce3Dy2HoSe6_gen_466_relaxed__1,5.0,0.9128709291752769
CrystalLLM-no-sg,formula_CeDyGa3Cu5_gen_1997_relaxed__1_relaxed.cif,-0.0015916899,-1.0877885248483409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDyGa3Cu5_gen_1997_relaxed__1_relaxed.cif,-0.37383926,CeDyGa3Cu5_gen_1997_relaxed__1,7.666666666666667,3.2998316455372216
CrystalLLM-no-sg,formula_CaCdAg3PtF12_gen_9180_relaxed__1_relaxed.cif,0.99585354,-0.0404260361425908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCdAg3PtF12_gen_9180_relaxed__1_relaxed.cif,-2.0192804,CaCdAg3PtF12_gen_9180_relaxed__1,2.789473684210526,1.5071390592922478
CrystalLLM-no-sg,formula_Cs2GeSb_gen_6945_relaxed__1_relaxed.cif,0.99871814,-0.0871281639357462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2GeSb_gen_6945_relaxed__1_relaxed.cif,-0.40571308,Cs2GeSb_gen_6945_relaxed__1,1.75,0.82915619758885
CrystalLLM-no-sg,formula_Cd2Pt_gen_3972_relaxed__1_relaxed.cif,-0.0013508685,-0.3477453367107856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Pt_gen_3972_relaxed__1_relaxed.cif,-0.21439724,Cd2Pt_gen_3972_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ca3CeS4_gen_9459_relaxed__1_relaxed.cif,-0.003880933,-1.3824493924700716e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3CeS4_gen_9459_relaxed__1_relaxed.cif,-2.3236015,Ca3CeS4_gen_9459_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs(Ga5Pt4)2_gen_11770_relaxed__1_relaxed.cif,-0.00041857734,-2.828224063912428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(Ga5Pt4)2_gen_11770_relaxed__1_relaxed.cif,-0.38954765,Cs(Ga5Pt4)2_gen_11770_relaxed__1,4.8,3.655133376499413
CrystalLLM-no-sg,formula_Ce2MgRh2_gen_11325_relaxed__1_relaxed.cif,-0.0007150769,-4.0220973201878763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2MgRh2_gen_11325_relaxed__1_relaxed.cif,-0.6335385,Ce2MgRh2_gen_11325_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_CaTb4AgHg2_gen_2075_relaxed__1_relaxed.cif,0.00073854625,-1.7750158704520396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTb4AgHg2_gen_2075_relaxed__1_relaxed.cif,-0.10277806,CaTb4AgHg2_gen_2075_relaxed__1,4.25,4.9180788932265
CrystalLLM-no-sg,formula_CeNd(BeSi)2_gen_2463_relaxed__1_relaxed.cif,-7.789582e-05,-4.460155778403763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNd(BeSi)2_gen_2463_relaxed__1_relaxed.cif,-0.053427413,CeNd(BeSi)2_gen_2463_relaxed__1,4.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs2CdBr6_gen_10902_relaxed__1_relaxed.cif,0.99913645,-1.3647837493934298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2CdBr6_gen_10902_relaxed__1_relaxed.cif,-1.2025645,Cs2CdBr6_gen_10902_relaxed__1,4.0,4.546060565661952
CrystalLLM-no-sg,formula_CdInNiPd_gen_6210_relaxed__1_relaxed.cif,-0.00095751137,-0.7907720958287626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdInNiPd_gen_6210_relaxed__1_relaxed.cif,-0.23485106,CdInNiPd_gen_6210_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Ce3Pr3NdS8_gen_9114_relaxed__1_relaxed.cif,0.00043236092,-0.0414208190107001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Pr3NdS8_gen_9114_relaxed__1_relaxed.cif,-1.9444543,Ce3Pr3NdS8_gen_9114_relaxed__1,4.866666666666666,1.7074997966487597
CrystalLLM-no-sg,formula_Ce5IrPb4_gen_8109_relaxed__1_relaxed.cif,-0.00041551888,-0.4471461624516006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5IrPb4_gen_8109_relaxed__1_relaxed.cif,-0.5496642,Ce5IrPb4_gen_8109_relaxed__1,5.4,1.2
CrystalLLM-no-sg,formula_CeDy(YAs2)2_gen_7688_relaxed__1_relaxed.cif,-0.0019371547,-0.2849583082530663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDy(YAs2)2_gen_7688_relaxed__1_relaxed.cif,-1.1044756,CeDy(YAs2)2_gen_7688_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_CeDy2ErSe6_gen_6205_relaxed__1_relaxed.cif,-0.0010028258,-3.099858820044612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDy2ErSe6_gen_6205_relaxed__1_relaxed.cif,-1.459805,CeDy2ErSe6_gen_6205_relaxed__1,5.777777777777778,2.1487866228681907
CrystalLLM-no-sg,formula_Ce2CI_gen_4580_relaxed__1_relaxed.cif,-0.00039550662,-4.489103846330632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2CI_gen_4580_relaxed__1_relaxed.cif,-0.059326947,Ce2CI_gen_4580_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaPbSCl3_gen_1931_relaxed__1_relaxed.cif,0.99888504,-0.2044987782668637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPbSCl3_gen_1931_relaxed__1_relaxed.cif,-1.83672,CaPbSCl3_gen_1931_relaxed__1,2.8,1.32664991614216
CrystalLLM-no-sg,formula_Ca3SmDy3S8_gen_11950_relaxed__1_relaxed.cif,-0.0007641502,-14.321136923506549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3SmDy3S8_gen_11950_relaxed__1_relaxed.cif,-1.5079118,Ca3SmDy3S8_gen_11950_relaxed__1,5.384615384615385,2.2715112400359074
CrystalLLM-no-sg,formula_Ce3InAg2_gen_2663_relaxed__1_relaxed.cif,-8.44188e-05,-2.9837902114285817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3InAg2_gen_2663_relaxed__1_relaxed.cif,-0.17024668,Ce3InAg2_gen_2663_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Ca2MnGa4Ir3_gen_4769_relaxed__1_relaxed.cif,-0.000602521,-0.0165189008284409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2MnGa4Ir3_gen_4769_relaxed__1_relaxed.cif,-0.5339066,Ca2MnGa4Ir3_gen_4769_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_CdHg2Sb_gen_10986_relaxed__1_relaxed.cif,-0.0011213981,-0.7509955505079856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdHg2Sb_gen_10986_relaxed__1_relaxed.cif,-0.0239432,CdHg2Sb_gen_10986_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Ce4SmYSb6_gen_10883_relaxed__1_relaxed.cif,-0.0004298389,-1.1148675807692607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4SmYSb6_gen_10883_relaxed__1_relaxed.cif,-1.055332,Ce4SmYSb6_gen_10883_relaxed__1,6.0,1.5275252316519468
CrystalLLM-no-sg,formula_CaAg2_gen_3866_relaxed__1_relaxed.cif,-0.0014408678,-1.1719134365596204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAg2_gen_3866_relaxed__1_relaxed.cif,-0.3074736,CaAg2_gen_3866_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_CoNiPt2_gen_10542_relaxed__1_relaxed.cif,-0.0014217459,-7.731715934027334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoNiPt2_gen_10542_relaxed__1_relaxed.cif,-0.10038015,CoNiPt2_gen_10542_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca3TlPt_gen_33_relaxed__1_relaxed.cif,-0.0007096417,-1.3412681895578145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3TlPt_gen_33_relaxed__1_relaxed.cif,-0.5422849,Ca3TlPt_gen_33_relaxed__1,3.2,2.315167380558045
CrystalLLM-no-sg,formula_CaAlInCl6_gen_9669_relaxed__1_relaxed.cif,1.0006201,-0.9112379625191984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAlInCl6_gen_9669_relaxed__1_relaxed.cif,-2.0556085,CaAlInCl6_gen_9669_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Cr(CuI3)2_gen_6001_relaxed__1_relaxed.cif,0.019797998,-1.7019009118547823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cr(CuI3)2_gen_6001_relaxed__1_relaxed.cif,-0.3117507,Cr(CuI3)2_gen_6001_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_CdGa3_gen_9372_relaxed__1_relaxed.cif,-0.0006444976,-0.6202536448367278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdGa3_gen_9372_relaxed__1_relaxed.cif,0.024392009,CdGa3_gen_9372_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce3SbAsO_gen_5901_relaxed__1_relaxed.cif,-0.000730671,-0.8162762161980227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3SbAsO_gen_5901_relaxed__1_relaxed.cif,-1.7765663,Ce3SbAsO_gen_5901_relaxed__1,4.5,0.5
CrystalLLM-no-sg,formula_CaLa2Nd3_gen_9923_relaxed__1_relaxed.cif,-0.000689324,-0.4542102794577365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLa2Nd3_gen_9923_relaxed__1_relaxed.cif,0.10636243,CaLa2Nd3_gen_9923_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-no-sg,formula_CaSm(ErAs2)2_gen_4835_relaxed__1_relaxed.cif,-0.0020389594,-0.7572034934163991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSm(ErAs2)2_gen_4835_relaxed__1_relaxed.cif,-1.0441779,CaSm(ErAs2)2_gen_4835_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Cd3Au_gen_3482_relaxed__1_relaxed.cif,-0.0015881844,-0.6900652883448337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3Au_gen_3482_relaxed__1_relaxed.cif,-0.12487267,Cd3Au_gen_3482_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca3Zn2As2N_gen_5701_relaxed__1_relaxed.cif,0.99571204,-10.064543903394352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Zn2As2N_gen_5701_relaxed__1_relaxed.cif,-0.35852915,Ca3Zn2As2N_gen_5701_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Cs2I5O7_gen_317_relaxed__1_relaxed.cif,0.0010119639,-3.970459184233528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2I5O7_gen_317_relaxed__1_relaxed.cif,-0.66558015,Cs2I5O7_gen_317_relaxed__1,1.4074074074074074,1.446816665527749
CrystalLLM-no-sg,formula_CaPrSmDy_gen_108_relaxed__1_relaxed.cif,-0.00090845674,-1.1775595119600013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPrSmDy_gen_108_relaxed__1_relaxed.cif,0.6867008,CaPrSmDy_gen_108_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Ce2PrDyAs4_gen_4716_relaxed__1_relaxed.cif,-0.00086631626,-0.8782487213601411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2PrDyAs4_gen_4716_relaxed__1_relaxed.cif,-1.0262003,Ce2PrDyAs4_gen_4716_relaxed__1,4.0,0.816496580927726
CrystalLLM-no-sg,formula_Cs2GaBiO4_gen_11622_relaxed__1_relaxed.cif,1.0004755,-5.220801449986985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2GaBiO4_gen_11622_relaxed__1_relaxed.cif,-1.598585,Cs2GaBiO4_gen_11622_relaxed__1,3.5,2.0615528128088303
CrystalLLM-no-sg,formula_Ce2CrF9_gen_1163_relaxed__1_relaxed.cif,1.0004405,-0.0922849549799047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2CrF9_gen_1163_relaxed__1_relaxed.cif,-3.91064,Ce2CrF9_gen_1163_relaxed__1,3.0,2.041241452319315
CrystalLLM-no-sg,formula_Cs10RbTeAu3OF2_gen_5662_relaxed__1_relaxed.cif,1.000805,-0.1179043315522661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs10RbTeAu3OF2_gen_5662_relaxed__1_relaxed.cif,-1.5859287,Cs10RbTeAu3OF2_gen_5662_relaxed__1,2.2,1.32664991614216
CrystalLLM-no-sg,formula_Cs2AgHg7_gen_10554_relaxed__1_relaxed.cif,-0.0026508719,-0.4960997067756135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2AgHg7_gen_10554_relaxed__1_relaxed.cif,-0.15954632,Cs2AgHg7_gen_10554_relaxed__1,7.555555555555555,2.9101779674908435
CrystalLLM-no-sg,formula_Ca2MnCl6_gen_9099_relaxed__1_relaxed.cif,1.0007501,-0.3354876796736343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2MnCl6_gen_9099_relaxed__1_relaxed.cif,-2.292479,Ca2MnCl6_gen_9099_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ce3Ge3N2_gen_10716_relaxed__1_relaxed.cif,-0.00045212358,-2.074975788936049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Ge3N2_gen_10716_relaxed__1_relaxed.cif,-1.0978149,Ce3Ge3N2_gen_10716_relaxed__1,3.75,1.5612494995995996
CrystalLLM-no-sg,formula_CaLa2Er_gen_2448_relaxed__1_relaxed.cif,-0.0014798716,-4.4830816654556006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLa2Er_gen_2448_relaxed__1_relaxed.cif,0.042781204,CaLa2Er_gen_2448_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CaHf2IrRu_gen_9619_relaxed__1_relaxed.cif,-0.0007690415,-3.073709233550314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaHf2IrRu_gen_9619_relaxed__1_relaxed.cif,0.42129698,CaHf2IrRu_gen_9619_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_CePr2SeO4_gen_4554_relaxed__1_relaxed.cif,0.0029350407,-0.7525344782908573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePr2SeO4_gen_4554_relaxed__1_relaxed.cif,-3.4853828,CePr2SeO4_gen_4554_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ca3As5Pd2_gen_8728_relaxed__1_relaxed.cif,0.00017314404,-1.261035434057932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3As5Pd2_gen_8728_relaxed__1_relaxed.cif,-0.7487775,Ca3As5Pd2_gen_8728_relaxed__1,4.8,2.6
CrystalLLM-no-sg,formula_Cs2Hg2Te2O9_gen_7792_relaxed__1_relaxed.cif,0.9982109,-2.757355256710488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Hg2Te2O9_gen_7792_relaxed__1_relaxed.cif,-1.1175351,Cs2Hg2Te2O9_gen_7792_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_CrPt3O8_gen_9577_relaxed__1_relaxed.cif,-0.0018024482,-2.598449348356208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrPt3O8_gen_9577_relaxed__1_relaxed.cif,-1.2133437,CrPt3O8_gen_9577_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cd6HgBr11_gen_6207_relaxed__1_relaxed.cif,0.9964317,-0.1961764139025676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd6HgBr11_gen_6207_relaxed__1_relaxed.cif,-0.821993,Cd6HgBr11_gen_6207_relaxed__1,2.5625,0.7880950133074057
CrystalLLM-no-sg,formula_Ce3AlS6_gen_6424_relaxed__1_relaxed.cif,0.99957097,-0.1402320586164942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3AlS6_gen_6424_relaxed__1_relaxed.cif,-2.078777,Ce3AlS6_gen_6424_relaxed__1,3.8,1.4696938456699067
CrystalLLM-no-sg,formula_CePr3Sn2_gen_1545_relaxed__1_relaxed.cif,0.00091249123,-1.216635670421005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePr3Sn2_gen_1545_relaxed__1_relaxed.cif,-0.22541097,CePr3Sn2_gen_1545_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ca2Sc5N_gen_3825_relaxed__1_relaxed.cif,-0.0016305186,-4.522409336053072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Sc5N_gen_3825_relaxed__1_relaxed.cif,0.19655678,Ca2Sc5N_gen_3825_relaxed__1,5.0,3.0
CrystalLLM-no-sg,formula_Ca3H6O6F_gen_1909_relaxed__1_relaxed.cif,1.0000935,-52.739605922310936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3H6O6F_gen_1909_relaxed__1_relaxed.cif,-1.0182257,Ca3H6O6F_gen_1909_relaxed__1,2.2857142857142856,1.749635530559413
CrystalLLM-no-sg,formula_Ca2Ni3Sn5_gen_7142_relaxed__1_relaxed.cif,-0.00010260567,-0.9018696537582032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Ni3Sn5_gen_7142_relaxed__1_relaxed.cif,-0.30192816,Ca2Ni3Sn5_gen_7142_relaxed__1,6.181818181818182,2.124240262826895
CrystalLLM-no-sg,formula_Cd2InHg_gen_10460_relaxed__1_relaxed.cif,-0.0024419092,-0.538971245088068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2InHg_gen_10460_relaxed__1_relaxed.cif,-0.047016814,Cd2InHg_gen_10460_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CaTlSbBr6_gen_1122_relaxed__1_relaxed.cif,0.9955008,-0.0208157611605256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTlSbBr6_gen_1122_relaxed__1_relaxed.cif,-1.3527257,CaTlSbBr6_gen_1122_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_CaY2TmAu4_gen_9994_relaxed__1_relaxed.cif,-9.4115734e-05,-1.49446474785481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaY2TmAu4_gen_9994_relaxed__1_relaxed.cif,-0.878114,CaY2TmAu4_gen_9994_relaxed__1,7.0,2.345207879911715
CrystalLLM-no-sg,formula_CaIrC2_gen_3338_relaxed__1_relaxed.cif,-0.00014997646,-1.4172640995389897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaIrC2_gen_3338_relaxed__1_relaxed.cif,-0.05578789,CaIrC2_gen_3338_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Ce2ErTmP4_gen_3012_relaxed__1_relaxed.cif,-0.00026325136,-1.5979696397838807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2ErTmP4_gen_3012_relaxed__1_relaxed.cif,-1.1825118,Ce2ErTmP4_gen_3012_relaxed__1,4.4,1.2
CrystalLLM-no-sg,formula_CeTm(ScSb2)2_gen_826_relaxed__1_relaxed.cif,-4.3548644e-05,-2.5771945974486496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTm(ScSb2)2_gen_826_relaxed__1_relaxed.cif,-0.32086605,CeTm(ScSb2)2_gen_826_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_CdCu2HPd_gen_5501_relaxed__1_relaxed.cif,-0.002846226,-0.08084091390064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdCu2HPd_gen_5501_relaxed__1_relaxed.cif,-0.04756877,CdCu2HPd_gen_5501_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ce4HgAs3_gen_10526_relaxed__1_relaxed.cif,-0.0011606142,-0.7524709895071966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4HgAs3_gen_10526_relaxed__1_relaxed.cif,-1.0862106,Ce4HgAs3_gen_10526_relaxed__1,4.125,1.8328597873268975
CrystalLLM-no-sg,formula_CaPr3(SmS2)4_gen_1891_relaxed__1_relaxed.cif,0.99836385,-1.0175843171411063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPr3(SmS2)4_gen_1891_relaxed__1_relaxed.cif,-2.2943146,CaPr3(SmS2)4_gen_1891_relaxed__1,3.7333333333333334,1.0624918300339485
CrystalLLM-no-sg,formula_CdRhAu2_gen_6043_relaxed__1_relaxed.cif,-0.00046291947,-3.127623846361547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdRhAu2_gen_6043_relaxed__1_relaxed.cif,0.08220562,CdRhAu2_gen_6043_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Ce2LuMg_gen_1188_relaxed__1_relaxed.cif,-0.0007901825,-9.509885843745626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2LuMg_gen_1188_relaxed__1_relaxed.cif,0.037760526,Ce2LuMg_gen_1188_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeAlZnH_gen_4291_relaxed__1_relaxed.cif,-0.0015832633,-17.051706308136858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAlZnH_gen_4291_relaxed__1_relaxed.cif,-0.44043937,CeAlZnH_gen_4291_relaxed__1,1.75,1.299038105676658
CrystalLLM-no-sg,formula_Ca3(Ge2Ir)2_gen_2941_relaxed__1_relaxed.cif,-0.00030700862,-2.0660006380097107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3(Ge2Ir)2_gen_2941_relaxed__1_relaxed.cif,-0.6392731,Ca3(Ge2Ir)2_gen_2941_relaxed__1,3.7777777777777777,1.872477727372524
CrystalLLM-no-sg,formula_Cs2Cu3F7_gen_7994_relaxed__1_relaxed.cif,0.0005082339,-0.934633028995904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Cu3F7_gen_7994_relaxed__1_relaxed.cif,-2.0670817,Cs2Cu3F7_gen_7994_relaxed__1,2.1818181818181817,1.4024771473219555
CrystalLLM-no-sg,formula_CoS4_gen_6908_relaxed__1_relaxed.cif,0.003722541,-2.729894791962304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoS4_gen_6908_relaxed__1_relaxed.cif,-0.55844367,CoS4_gen_6908_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_Cs2K4RbNa4_gen_2352_relaxed__1_relaxed.cif,-0.0036425665,-0.3387360582102202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2K4RbNa4_gen_2352_relaxed__1_relaxed.cif,-0.016777337,Cs2K4RbNa4_gen_2352_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CaTl2InHg2_gen_5289_relaxed__1_relaxed.cif,-0.00061694905,-0.6160745913383466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTl2InHg2_gen_5289_relaxed__1_relaxed.cif,-0.24633665,CaTl2InHg2_gen_5289_relaxed__1,4.4,4.029888335921977
CrystalLLM-no-sg,formula_Cs2Eu(CdSe2)2_gen_6356_relaxed__1_relaxed.cif,0.00014452636,-1.3511293097350092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Eu(CdSe2)2_gen_6356_relaxed__1_relaxed.cif,-1.0223722,Cs2Eu(CdSe2)2_gen_6356_relaxed__1,5.333333333333333,4.0
CrystalLLM-no-sg,formula_CeDyGeTe_gen_67_relaxed__1_relaxed.cif,0.0006699674,-2.709436649067122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDyGeTe_gen_67_relaxed__1_relaxed.cif,-0.8549584,CeDyGeTe_gen_67_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Ca4PdAu_gen_6856_relaxed__1_relaxed.cif,-0.0014912523,-2.242868980993329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4PdAu_gen_6856_relaxed__1_relaxed.cif,-0.49757272,Ca4PdAu_gen_6856_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-no-sg,formula_CeDyOs3_gen_6232_relaxed__1_relaxed.cif,-0.0021793358,-3.3916810524088015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDyOs3_gen_6232_relaxed__1_relaxed.cif,-0.29140288,CeDyOs3_gen_6232_relaxed__1,7.6,4.409081537009721
CrystalLLM-no-sg,formula_CePRu2C_gen_6628_relaxed__1_relaxed.cif,-0.00082565844,-0.4852119045461995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePRu2C_gen_6628_relaxed__1_relaxed.cif,-0.7097428,CePRu2C_gen_6628_relaxed__1,5.6,5.276362383309168
CrystalLLM-no-sg,formula_CaSmOs4_gen_10155_relaxed__1_relaxed.cif,-0.0010559112,4.144853335183488e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSmOs4_gen_10155_relaxed__1_relaxed.cif,-0.058923095,CaSmOs4_gen_10155_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-no-sg,formula_Ca2Nd2CuC2O11_gen_11432_relaxed__1_relaxed.cif,0.9983871,-0.7073715895818288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Nd2CuC2O11_gen_11432_relaxed__1_relaxed.cif,-2.3312094,Ca2Nd2CuC2O11_gen_11432_relaxed__1,2.235294117647059,1.9861109430746036
CrystalLLM-no-sg,formula_Ca5MgIn4_gen_11038_relaxed__1_relaxed.cif,-0.0018382892,-1.439081390644462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5MgIn4_gen_11038_relaxed__1_relaxed.cif,-0.35834804,Ca5MgIn4_gen_11038_relaxed__1,5.833333333333333,2.3033791601808753
CrystalLLM-no-sg,formula_Ce3Al3Ge2Ru_gen_11744_relaxed__1_relaxed.cif,0.0004172288,-1.144982296385691e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Al3Ge2Ru_gen_11744_relaxed__1_relaxed.cif,-0.6734872,Ce3Al3Ge2Ru_gen_11744_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Cs2KTlCd_gen_1948_relaxed__1_relaxed.cif,-0.0026321225,-0.216721624513629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KTlCd_gen_1948_relaxed__1_relaxed.cif,-0.08733501,Cs2KTlCd_gen_1948_relaxed__1,2.6,0.48989794855663565
CrystalLLM-no-sg,formula_Cd6Bi2Rh_gen_5168_relaxed__1_relaxed.cif,-0.0031440966,-4.126317775474338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd6Bi2Rh_gen_5168_relaxed__1_relaxed.cif,-0.0930821,Cd6Bi2Rh_gen_5168_relaxed__1,4.0,3.559026084010437
CrystalLLM-no-sg,formula_Ce2TlOs_gen_2175_relaxed__1_relaxed.cif,-0.0009757057,-6.950838861028977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2TlOs_gen_2175_relaxed__1_relaxed.cif,-0.25796968,Ce2TlOs_gen_2175_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_CeY2CdC_gen_621_relaxed__1_relaxed.cif,-0.0009085499,-8.991369734790766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeY2CdC_gen_621_relaxed__1_relaxed.cif,0.4469501,CeY2CdC_gen_621_relaxed__1,6.0,3.03315017762062
CrystalLLM-no-sg,formula_CrGePt5_gen_1896_relaxed__1_relaxed.cif,-1.6968697e-05,3.5565812648536773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrGePt5_gen_1896_relaxed__1_relaxed.cif,-0.31000277,CrGePt5_gen_1896_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_CeHoLu2_gen_10397_relaxed__1_relaxed.cif,-0.0010485239,-1.1026287698118735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHoLu2_gen_10397_relaxed__1_relaxed.cif,0.022176117,CeHoLu2_gen_10397_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ce4ZnRu_gen_6901_relaxed__1_relaxed.cif,0.000111009926,-1.297960140281945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4ZnRu_gen_6901_relaxed__1_relaxed.cif,-0.27186424,Ce4ZnRu_gen_6901_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CeCd7_gen_10925_relaxed__1_relaxed.cif,-0.0010061115,-1.4689032464395608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCd7_gen_10925_relaxed__1_relaxed.cif,-0.11974345,CeCd7_gen_10925_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce2MgAs3Pd4_gen_11417_relaxed__1_relaxed.cif,-0.0012333766,-0.094814755266096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2MgAs3Pd4_gen_11417_relaxed__1_relaxed.cif,-0.9664359,Ce2MgAs3Pd4_gen_11417_relaxed__1,5.0,2.9154759474226504
CrystalLLM-no-sg,formula_CeHo2Er_gen_11793_relaxed__1_relaxed.cif,-0.0008439049,-6.468771670086912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHo2Er_gen_11793_relaxed__1_relaxed.cif,0.008851409,CeHo2Er_gen_11793_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CrRu2_gen_10196_relaxed__1_relaxed.cif,-0.000785172,-2.810743274464244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrRu2_gen_10196_relaxed__1_relaxed.cif,0.0159183,CrRu2_gen_10196_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeCuSn_gen_6011_relaxed__1_relaxed.cif,0.00033673272,-9.460332833627609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCuSn_gen_6011_relaxed__1_relaxed.cif,-0.4793433,CeCuSn_gen_6011_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Co13B5P_gen_8739_relaxed__1_relaxed.cif,-0.00088247284,-8.298163957903697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co13B5P_gen_8739_relaxed__1_relaxed.cif,0.75908005,Co13B5P_gen_8739_relaxed__1,2.8181818181818183,2.933139237254851
CrystalLLM-no-sg,formula_Ca3Al9Ga2_gen_10325_relaxed__1_relaxed.cif,-0.00038712472,-3.1930473671043926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Al9Ga2_gen_10325_relaxed__1_relaxed.cif,-0.26949105,Ca3Al9Ga2_gen_10325_relaxed__1,6.5,4.330127018922194
CrystalLLM-no-sg,formula_CaTb2ErSb4_gen_6308_relaxed__1_relaxed.cif,-0.0017501675,-0.5055459628030979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTb2ErSb4_gen_6308_relaxed__1_relaxed.cif,-0.9565873,CaTb2ErSb4_gen_6308_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CaAu2_gen_4326_relaxed__1_relaxed.cif,-0.00025291368,-9.791628491230617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAu2_gen_4326_relaxed__1_relaxed.cif,-0.7426555,CaAu2_gen_4326_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-no-sg,formula_Co2Sb2Pd2Rh_gen_1690_relaxed__1_relaxed.cif,-0.00021702051,-1.9479359227720536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2Sb2Pd2Rh_gen_1690_relaxed__1_relaxed.cif,-0.17700581,Co2Sb2Pd2Rh_gen_1690_relaxed__1,7.0,3.968626966596886
CrystalLLM-no-sg,formula_Cs(NaPb)2_gen_4905_relaxed__1_relaxed.cif,0.00041707233,-1.085883488867056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(NaPb)2_gen_4905_relaxed__1_relaxed.cif,-0.10814577,Cs(NaPb)2_gen_4905_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce2Co3Si4Rh_gen_4693_relaxed__1_relaxed.cif,0.00039000064,-0.0361330499006224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Co3Si4Rh_gen_4693_relaxed__1_relaxed.cif,-0.8613535,Ce2Co3Si4Rh_gen_4693_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Ce2Ga2Fe2C_gen_4079_relaxed__1_relaxed.cif,-0.00049541146,-6.25884031677133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Ga2Fe2C_gen_4079_relaxed__1_relaxed.cif,-0.35202074,Ce2Ga2Fe2C_gen_4079_relaxed__1,2.857142857142857,1.3552618543578767
CrystalLLM-no-sg,formula_CePr3(YTe3)2_gen_11120_relaxed__1_relaxed.cif,-0.00053920597,-0.2454954131181915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePr3(YTe3)2_gen_11120_relaxed__1_relaxed.cif,-1.3011054,CePr3(YTe3)2_gen_11120_relaxed__1,5.4,1.2806248474865698
CrystalLLM-no-sg,formula_Ca6Ge2Pd3_gen_7799_relaxed__1_relaxed.cif,-0.0012979545,-1.5407434605573538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca6Ge2Pd3_gen_7799_relaxed__1_relaxed.cif,-0.62067324,Ca6Ge2Pd3_gen_7799_relaxed__1,3.5454545454545454,0.49792959773196915
CrystalLLM-no-sg,formula_CrS_gen_3730_relaxed__1_relaxed.cif,-0.0016368702,-1.30799783345556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrS_gen_3730_relaxed__1_relaxed.cif,-0.9147135,CrS_gen_3730_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cd5In2Ag5_gen_7007_relaxed__1_relaxed.cif,-0.0022298284,-0.7785919702027772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd5In2Ag5_gen_7007_relaxed__1_relaxed.cif,-0.0042716414,Cd5In2Ag5_gen_7007_relaxed__1,8.285714285714286,2.864276807966203
CrystalLLM-no-sg,formula_CaYTl3_gen_10771_relaxed__1_relaxed.cif,-0.0010865182,-1.6676936152606492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaYTl3_gen_10771_relaxed__1_relaxed.cif,0.29907385,CaYTl3_gen_10771_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_CaHgBi2_gen_7898_relaxed__1_relaxed.cif,-0.0022592917,-1.425743632249523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaHgBi2_gen_7898_relaxed__1_relaxed.cif,-0.31075835,CaHgBi2_gen_7898_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CeCu2SbAs_gen_3221_relaxed__1_relaxed.cif,0.0006320067,-8.789237726919695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCu2SbAs_gen_3221_relaxed__1_relaxed.cif,-0.6582662,CeCu2SbAs_gen_3221_relaxed__1,5.4,4.029888335921977
CrystalLLM-no-sg,formula_Ca6As2PO_gen_11356_relaxed__1_relaxed.cif,0.0017568097,-2.749551739403102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca6As2PO_gen_11356_relaxed__1_relaxed.cif,-1.5357175,Ca6As2PO_gen_11356_relaxed__1,4.0,2.32379000772445
CrystalLLM-no-sg,formula_Ce6SiHg2Au_gen_8270_relaxed__1_relaxed.cif,-1.180917e-06,-0.6096115648280215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce6SiHg2Au_gen_8270_relaxed__1_relaxed.cif,-0.6201246,Ce6SiHg2Au_gen_8270_relaxed__1,6.444444444444445,2.9481109247603556
CrystalLLM-no-sg,formula_CaSmGe2_gen_6512_relaxed__1_relaxed.cif,-0.0013579018,-2.885728189350879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSmGe2_gen_6512_relaxed__1_relaxed.cif,-0.80113554,CaSmGe2_gen_6512_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CdIrF6_gen_8732_relaxed__1_relaxed.cif,-0.0011862069,-1.641477283331179e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdIrF6_gen_8732_relaxed__1_relaxed.cif,-2.0907097,CdIrF6_gen_8732_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Cs2Ho3HfS8_gen_2252_relaxed__1_relaxed.cif,0.0003662482,-3.789754063698337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Ho3HfS8_gen_2252_relaxed__1_relaxed.cif,-1.3733431,Cs2Ho3HfS8_gen_2252_relaxed__1,3.7142857142857144,1.4846149779161806
CrystalLLM-no-sg,formula_CeCuPbS3Cl2_gen_6392_relaxed__1_relaxed.cif,0.00089430064,-4.201510907086491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCuPbS3Cl2_gen_6392_relaxed__1_relaxed.cif,-1.6848532,CeCuPbS3Cl2_gen_6392_relaxed__1,2.7142857142857144,2.3733211036908783
CrystalLLM-no-sg,formula_CeErRu2_gen_432_relaxed__1_relaxed.cif,-0.0011119619,-7.964374082742485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeErRu2_gen_432_relaxed__1_relaxed.cif,-0.41864672,CeErRu2_gen_432_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cd2Ag_gen_7443_relaxed__1_relaxed.cif,-0.0017042607,-1.0129028700003569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Ag_gen_7443_relaxed__1_relaxed.cif,-0.018146977,Cd2Ag_gen_7443_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca2Tl4F9_gen_10451_relaxed__1_relaxed.cif,0.99483407,-1.6983252834723233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Tl4F9_gen_10451_relaxed__1_relaxed.cif,-2.809781,Ca2Tl4F9_gen_10451_relaxed__1,3.411764705882353,1.7170022963913438
CrystalLLM-no-sg,formula_Cs2BeBH10_gen_141_relaxed__1_relaxed.cif,-0.001089979,-33.083709413484634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2BeBH10_gen_141_relaxed__1_relaxed.cif,0.6078775,Cs2BeBH10_gen_141_relaxed__1,3.0,1.8856180831641267
CrystalLLM-no-sg,formula_Ca2NiAs3Pd4_gen_2100_relaxed__1_relaxed.cif,0.00016283989,-1.2820458121747624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2NiAs3Pd4_gen_2100_relaxed__1_relaxed.cif,-0.7452067,Ca2NiAs3Pd4_gen_2100_relaxed__1,6.222222222222222,4.210510071443648
CrystalLLM-no-sg,formula_Cs2FeCl4_gen_9860_relaxed__1_relaxed.cif,-0.0015866905,-1.0321008338021396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2FeCl4_gen_9860_relaxed__1_relaxed.cif,-1.7708347,Cs2FeCl4_gen_9860_relaxed__1,4.285714285714286,3.3685217493004562
CrystalLLM-no-sg,formula_Ca3Ga_gen_9452_relaxed__1_relaxed.cif,-0.0023412704,-2.218837191902392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Ga_gen_9452_relaxed__1_relaxed.cif,-0.12639742,Ca3Ga_gen_9452_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeZn3Ga_gen_9624_relaxed__1_relaxed.cif,-0.0016633384,-0.0318312824583001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZn3Ga_gen_9624_relaxed__1_relaxed.cif,-0.35499763,CeZn3Ga_gen_9624_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Cs2Cd7_gen_11631_relaxed__1_relaxed.cif,-0.0015711971,-0.4096545646288061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Cd7_gen_11631_relaxed__1_relaxed.cif,-0.06409057,Cs2Cd7_gen_11631_relaxed__1,3.5,1.5
CrystalLLM-no-sg,formula_Ca5Cd_gen_9211_relaxed__1_relaxed.cif,-0.0025025979,-1.0756987792438897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5Cd_gen_9211_relaxed__1_relaxed.cif,-0.069729626,Ca5Cd_gen_9211_relaxed__1,8.0,4.123105625617661
CrystalLLM-no-sg,formula_CaMgZnGa_gen_7745_relaxed__1_relaxed.cif,-0.0003492087,-0.8710147709951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaMgZnGa_gen_7745_relaxed__1_relaxed.cif,-0.29104394,CaMgZnGa_gen_7745_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_CaCd2Cu9_gen_6669_relaxed__1_relaxed.cif,-0.0012378916,-3.5295041906496687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCd2Cu9_gen_6669_relaxed__1_relaxed.cif,0.4348471,CaCd2Cu9_gen_6669_relaxed__1,3.0,1.224744871391589
CrystalLLM-no-sg,formula_Cs2BaSnI6_gen_6037_relaxed__1_relaxed.cif,0.992041,-2.229302713551225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2BaSnI6_gen_6037_relaxed__1_relaxed.cif,-1.0700823,Cs2BaSnI6_gen_6037_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_Cr3Pd2Se7_gen_512_relaxed__1_relaxed.cif,-0.0018102415,-1.1312636640435977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cr3Pd2Se7_gen_512_relaxed__1_relaxed.cif,-0.6371795,Cr3Pd2Se7_gen_512_relaxed__1,4.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_Cd3SbI2_gen_8407_relaxed__1_relaxed.cif,0.0045655444,-0.8735128374105988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3SbI2_gen_8407_relaxed__1_relaxed.cif,-0.43550476,Cd3SbI2_gen_8407_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Ce3PHS_gen_26_relaxed__1_relaxed.cif,-0.0011751801,-0.1212714368419682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3PHS_gen_26_relaxed__1_relaxed.cif,-1.5669835,Ce3PHS_gen_26_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_CeCoSi2Rh_gen_3189_relaxed__1_relaxed.cif,0.00036329404,-4.585233392416262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCoSi2Rh_gen_3189_relaxed__1_relaxed.cif,-0.5907727,CeCoSi2Rh_gen_3189_relaxed__1,3.6,2.65329983228432
CrystalLLM-no-sg,formula_CaTmPd2_gen_634_relaxed__1_relaxed.cif,-0.00062698126,-0.5659477624221747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTmPd2_gen_634_relaxed__1_relaxed.cif,-0.8694142,CaTmPd2_gen_634_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_CeAl4Ru_gen_8534_relaxed__1_relaxed.cif,-0.00026917458,-4.217719946792518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAl4Ru_gen_8534_relaxed__1_relaxed.cif,-0.35334784,CeAl4Ru_gen_8534_relaxed__1,3.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ca3(Cu2Si)2_gen_11133_relaxed__1_relaxed.cif,-0.00030653924,-5.2173412556382914e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3(Cu2Si)2_gen_11133_relaxed__1_relaxed.cif,-0.35228303,Ca3(Cu2Si)2_gen_11133_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_CdHg2_gen_85_relaxed__1_relaxed.cif,-0.00046733394,-0.6666651832690547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdHg2_gen_85_relaxed__1_relaxed.cif,-0.02519387,CdHg2_gen_85_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ca6GePb2_gen_4293_relaxed__1_relaxed.cif,1.0011239,-1.0528301939213932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca6GePb2_gen_4293_relaxed__1_relaxed.cif,-0.56624246,Ca6GePb2_gen_4293_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_Ce2Dy2Cl7_gen_2163_relaxed__1_relaxed.cif,0.99969804,-0.1827696456070807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Dy2Cl7_gen_2163_relaxed__1_relaxed.cif,-2.4694297,Ce2Dy2Cl7_gen_2163_relaxed__1,3.0,1.8257418583505538
CrystalLLM-no-sg,formula_CdGa5_gen_10708_relaxed__1_relaxed.cif,-0.0010642484,-0.0244568748933287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdGa5_gen_10708_relaxed__1_relaxed.cif,0.030419588,CdGa5_gen_10708_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeHoOs_gen_1182_relaxed__1_relaxed.cif,-0.000112734735,-0.1983462704803157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHoOs_gen_1182_relaxed__1_relaxed.cif,-0.08498004,CeHoOs_gen_1182_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CdTe_gen_3283_relaxed__1_relaxed.cif,0.9977999,-0.5057865298710469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdTe_gen_3283_relaxed__1_relaxed.cif,-0.37704855,CdTe_gen_3283_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_CeTmRuRh_gen_1016_relaxed__1_relaxed.cif,-0.000951387,-2.668853878508745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTmRuRh_gen_1016_relaxed__1_relaxed.cif,0.13238034,CeTmRuRh_gen_1016_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_CaNdDyCd_gen_10256_relaxed__1_relaxed.cif,0.00068471953,-1.0435517947018362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNdDyCd_gen_10256_relaxed__1_relaxed.cif,-0.032588735,CaNdDyCd_gen_10256_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CaCeAs_gen_11363_relaxed__1_relaxed.cif,-0.0018109456,-0.9977240861773624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCeAs_gen_11363_relaxed__1_relaxed.cif,-0.99737203,CaCeAs_gen_11363_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Ca3TlHg4_gen_4261_relaxed__1_relaxed.cif,-0.0017137825,-0.7820505293702263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3TlHg4_gen_4261_relaxed__1_relaxed.cif,-0.42131796,Ca3TlHg4_gen_4261_relaxed__1,6.25,2.222048604328897
CrystalLLM-no-sg,formula_Ce2ZnSn4Pd3_gen_2369_relaxed__1_relaxed.cif,0.00056153163,-1.6232484209167282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2ZnSn4Pd3_gen_2369_relaxed__1_relaxed.cif,-0.62793744,Ce2ZnSn4Pd3_gen_2369_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Ce4SiI5_gen_9989_relaxed__1_relaxed.cif,0.00019423664,-6.319499326359188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4SiI5_gen_9989_relaxed__1_relaxed.cif,-1.0518475,Ce4SiI5_gen_9989_relaxed__1,4.8,2.749545416973504
CrystalLLM-no-sg,formula_Ca2MgCo3_gen_4221_relaxed__1_relaxed.cif,-0.00053229183,-1.4403760921847717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2MgCo3_gen_4221_relaxed__1_relaxed.cif,0.22808969,Ca2MgCo3_gen_4221_relaxed__1,7.333333333333333,6.289320754704403
CrystalLLM-no-sg,formula_Cs2ClF5_gen_854_relaxed__1_relaxed.cif,0.99966276,-1.3794913510080634e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2ClF5_gen_854_relaxed__1_relaxed.cif,-1.93869,Cs2ClF5_gen_854_relaxed__1,1.75,0.9682458365518543
CrystalLLM-no-sg,formula_CeBr2_gen_2963_relaxed__1_relaxed.cif,0.0032784902,-0.1048798253363427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeBr2_gen_2963_relaxed__1_relaxed.cif,-1.8330072,CeBr2_gen_2963_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Cs2Cr3Cl10_gen_327_relaxed__1_relaxed.cif,0.8996098,-0.4419355416600737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Cr3Cl10_gen_327_relaxed__1_relaxed.cif,-1.4845575,Cs2Cr3Cl10_gen_327_relaxed__1,2.588235294117647,1.0878377652298192
CrystalLLM-no-sg,formula_CeCdPd6_gen_7063_relaxed__1_relaxed.cif,-0.00021845102,-1.020997684478493e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCdPd6_gen_7063_relaxed__1_relaxed.cif,-0.6264297,CeCdPd6_gen_7063_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca4CoC11_gen_8345_relaxed__1_relaxed.cif,-0.00017444044,-9.226747718081754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4CoC11_gen_8345_relaxed__1_relaxed.cif,1.441641,Ca4CoC11_gen_8345_relaxed__1,1.75,0.4330127018922193
CrystalLLM-no-sg,formula_Ca3Er3Ta2O12_gen_11784_relaxed__1_relaxed.cif,0.99817634,-5.655886920113868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Er3Ta2O12_gen_11784_relaxed__1_relaxed.cif,-2.4545727,Ca3Er3Ta2O12_gen_11784_relaxed__1,2.0,1.3416407864998738
CrystalLLM-no-sg,formula_Ce3Sm2(ScTe4)2_gen_10887_relaxed__1_relaxed.cif,0.00034681708,-1.246618055147857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Sm2(ScTe4)2_gen_10887_relaxed__1_relaxed.cif,-1.3298517,Ce3Sm2(ScTe4)2_gen_10887_relaxed__1,4.428571428571429,0.9035079029052514
CrystalLLM-no-sg,formula_Cs(InGa)2_gen_3114_relaxed__1_relaxed.cif,-0.0022198446,-1.1903627033716289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(InGa)2_gen_3114_relaxed__1_relaxed.cif,-0.17068517,Cs(InGa)2_gen_3114_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_CeNCl_gen_2260_relaxed__1_relaxed.cif,0.99395525,-0.9136805931507196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNCl_gen_2260_relaxed__1_relaxed.cif,-2.2713974,CeNCl_gen_2260_relaxed__1,7.0,4.242640687119285
CrystalLLM-no-sg,formula_Ca5Hg3_gen_11883_relaxed__1_relaxed.cif,6.349385e-05,-1.354125492921488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5Hg3_gen_11883_relaxed__1_relaxed.cif,-0.11243358,Ca5Hg3_gen_11883_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CoNi_gen_10201_relaxed__1_relaxed.cif,-0.0008657463,-1.2292590232879822e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoNi_gen_10201_relaxed__1_relaxed.cif,0.00021351874,CoNi_gen_10201_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CoIrPt_gen_7079_relaxed__1_relaxed.cif,0.00035507977,-4.203325680435116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoIrPt_gen_7079_relaxed__1_relaxed.cif,1.4808933,CoIrPt_gen_7079_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CaEr(PO4)2_gen_9724_relaxed__1_relaxed.cif,0.99993503,-3.0779970132495333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaEr(PO4)2_gen_9724_relaxed__1_relaxed.cif,-3.1674182,CaEr(PO4)2_gen_9724_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_Ce6PbBr5_gen_10222_relaxed__1_relaxed.cif,-0.00067833066,-0.3923240699204633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce6PbBr5_gen_10222_relaxed__1_relaxed.cif,-0.7692696,Ce6PbBr5_gen_10222_relaxed__1,5.5,1.5811388300841898
CrystalLLM-no-sg,formula_Cs(KNa)2_gen_9496_relaxed__1_relaxed.cif,0.016914316,-0.0492592274358882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(KNa)2_gen_9496_relaxed__1_relaxed.cif,0.028293312,Cs(KNa)2_gen_9496_relaxed__1,3.2,0.9797958971132712
CrystalLLM-no-sg,formula_Co2As_gen_7054_relaxed__1_relaxed.cif,-0.00028346851,-1.3616730705467874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2As_gen_7054_relaxed__1_relaxed.cif,-0.17364311,Co2As_gen_7054_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Cd_gen_585_relaxed__1_relaxed.cif,-0.0028946288,-0.737565942415634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd_gen_585_relaxed__1_relaxed.cif,0.043757454,Cd_gen_585_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ce5Ir3O2_gen_7459_relaxed__1_relaxed.cif,-0.0014799461,-2.252872510848212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5Ir3O2_gen_7459_relaxed__1_relaxed.cif,-1.5444126,Ce5Ir3O2_gen_7459_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Cr2O3F_gen_7118_relaxed__1_relaxed.cif,0.9827144,-3.95789276358717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cr2O3F_gen_7118_relaxed__1_relaxed.cif,-2.1745648,Cr2O3F_gen_7118_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ca2Sb2RuPtO12_gen_5475_relaxed__1_relaxed.cif,0.99963117,-0.0193121017358379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Sb2RuPtO12_gen_5475_relaxed__1_relaxed.cif,-1.6459719,Ca2Sb2RuPtO12_gen_5475_relaxed__1,2.25,1.1989578808281798
CrystalLLM-no-sg,formula_Cs2HfZrF8_gen_3587_relaxed__1_relaxed.cif,1.0004573,-4.913761519980519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2HfZrF8_gen_3587_relaxed__1_relaxed.cif,-3.6157372,Cs2HfZrF8_gen_3587_relaxed__1,5.0,4.47213595499958
CrystalLLM-no-sg,formula_Ce2AlAu_gen_2975_relaxed__1_relaxed.cif,-6.834045e-05,-1.2546435054977465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2AlAu_gen_2975_relaxed__1_relaxed.cif,-0.45575276,Ce2AlAu_gen_2975_relaxed__1,4.0,4.242640687119285
CrystalLLM-no-sg,formula_CeCo3H_gen_8861_relaxed__1_relaxed.cif,-0.0009092763,-1.042989657080654e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCo3H_gen_8861_relaxed__1_relaxed.cif,-0.14901817,CeCo3H_gen_8861_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_CeSm2Dy_gen_410_relaxed__1_relaxed.cif,-0.0009627715,-1.05878141216047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSm2Dy_gen_410_relaxed__1_relaxed.cif,0.027501062,CeSm2Dy_gen_410_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs2InBiS4_gen_5929_relaxed__1_relaxed.cif,1.0007011,-0.1130291691059847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2InBiS4_gen_5929_relaxed__1_relaxed.cif,-1.118845,Cs2InBiS4_gen_5929_relaxed__1,2.875,1.5360257159305635
CrystalLLM-no-sg,formula_Ca3Y3ScTe8_gen_3292_relaxed__1_relaxed.cif,1.0021242,-3.575238546503067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Y3ScTe8_gen_3292_relaxed__1_relaxed.cif,-1.4234799,Ca3Y3ScTe8_gen_3292_relaxed__1,3.2,1.2754084313139327
CrystalLLM-no-sg,formula_Cd5Cu4Sn3_gen_8758_relaxed__1_relaxed.cif,-0.0009371191,-0.7292377741180085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd5Cu4Sn3_gen_8758_relaxed__1_relaxed.cif,0.049474567,Cd5Cu4Sn3_gen_8758_relaxed__1,5.818181818181818,1.1922615498730909
CrystalLLM-no-sg,formula_Ce7(InRu)2_gen_8254_relaxed__1_relaxed.cif,-0.00060044974,-1.206498231344995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce7(InRu)2_gen_8254_relaxed__1_relaxed.cif,-0.2980121,Ce7(InRu)2_gen_8254_relaxed__1,3.4,1.2
CrystalLLM-no-sg,formula_CeGaCu4_gen_1502_relaxed__1_relaxed.cif,-0.00043366104,-1.1157154411457461e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGaCu4_gen_1502_relaxed__1_relaxed.cif,-0.2595958,CeGaCu4_gen_1502_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_Cd5Ag5Au2_gen_5536_relaxed__1_relaxed.cif,0.00012300164,-3.362636763504259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd5Ag5Au2_gen_5536_relaxed__1_relaxed.cif,-0.07323909,Cd5Ag5Au2_gen_5536_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CdWCl10_gen_590_relaxed__1_relaxed.cif,1.0008417,-1.0262657698720656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdWCl10_gen_590_relaxed__1_relaxed.cif,-1.0939953,CdWCl10_gen_590_relaxed__1,2.0,1.4719601443879744
CrystalLLM-no-sg,formula_CaCuSn2_gen_2275_relaxed__1_relaxed.cif,0.00027658045,-0.2245059864522309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCuSn2_gen_2275_relaxed__1_relaxed.cif,-0.39615119,CaCuSn2_gen_2275_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Cs2AlF6_gen_3968_relaxed__1_relaxed.cif,1.0014032,-1.5027085218983089e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2AlF6_gen_3968_relaxed__1_relaxed.cif,-3.397351,Cs2AlF6_gen_3968_relaxed__1,4.0,4.546060565661952
CrystalLLM-no-sg,formula_CaCu6Ru2O11_gen_5356_relaxed__1_relaxed.cif,-0.0009428039,-0.8182220718566665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCu6Ru2O11_gen_5356_relaxed__1_relaxed.cif,-1.1457976,CaCu6Ru2O11_gen_5356_relaxed__1,2.588235294117647,1.1910856900774462
CrystalLLM-no-sg,formula_CeNdTeP_gen_2549_relaxed__1_relaxed.cif,0.029768504,-0.1952004205481767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNdTeP_gen_2549_relaxed__1_relaxed.cif,-1.6025248,CeNdTeP_gen_2549_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_CeNdBiSe_gen_2458_relaxed__1_relaxed.cif,7.397309e-05,-3.3667058330149804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNdBiSe_gen_2458_relaxed__1_relaxed.cif,-1.4504423,CeNdBiSe_gen_2458_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs2Er(CdCl4)3_gen_371_relaxed__1_relaxed.cif,0.63810325,-4.606117446028899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Er(CdCl4)3_gen_371_relaxed__1_relaxed.cif,-1.6111739,Cs2Er(CdCl4)3_gen_371_relaxed__1,4.2,2.4000000000000004
CrystalLLM-no-sg,formula_Ce3(NdTe2)4_gen_2501_relaxed__1_relaxed.cif,0.00013237447,-0.0143062354227868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3(NdTe2)4_gen_2501_relaxed__1_relaxed.cif,-1.7241906,Ce3(NdTe2)4_gen_2501_relaxed__1,4.0,0.9258200997725514
CrystalLLM-no-sg,formula_Ca4EuAlO6_gen_9405_relaxed__1_relaxed.cif,-0.0019025952,-8.22506992474426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4EuAlO6_gen_9405_relaxed__1_relaxed.cif,-2.6433697,Ca4EuAlO6_gen_9405_relaxed__1,3.4545454545454546,1.6160353486028345
CrystalLLM-no-sg,formula_CeCdPd2_gen_1617_relaxed__1_relaxed.cif,-0.0005174838,-4.045948831979912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCdPd2_gen_1617_relaxed__1_relaxed.cif,-0.63422364,CeCdPd2_gen_1617_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ce3CdPAu7_gen_5925_relaxed__1_relaxed.cif,0.0006371178,-0.6586994106494841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3CdPAu7_gen_5925_relaxed__1_relaxed.cif,-0.5797279,Ce3CdPAu7_gen_5925_relaxed__1,4.076923076923077,2.463941135084149
CrystalLLM-no-sg,formula_CeNdTm_gen_7329_relaxed__1_relaxed.cif,-0.00027752668,-0.6107687319732077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNdTm_gen_7329_relaxed__1_relaxed.cif,0.03467986,CeNdTm_gen_7329_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs2CuAs_gen_9175_relaxed__1_relaxed.cif,-0.000809364,-2.494033741094808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2CuAs_gen_9175_relaxed__1_relaxed.cif,-0.27902183,Cs2CuAs_gen_9175_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Ca7Mg4Tl3_gen_703_relaxed__1_relaxed.cif,-0.0026166476,-9.53883702004492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca7Mg4Tl3_gen_703_relaxed__1_relaxed.cif,-0.2812904,Ca7Mg4Tl3_gen_703_relaxed__1,7.2727272727272725,1.1354541815269814
CrystalLLM-no-sg,formula_Cd7In13_gen_1187_relaxed__1_relaxed.cif,-0.0027548224,-0.4847686213251872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd7In13_gen_1187_relaxed__1_relaxed.cif,-0.014147103,Cd7In13_gen_1187_relaxed__1,8.76923076923077,3.4896296068350017
CrystalLLM-no-sg,formula_Cs2Ge2Se5_gen_867_relaxed__1_relaxed.cif,1.0002655,-0.0740013162952703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Ge2Se5_gen_867_relaxed__1_relaxed.cif,-0.6527149,Cs2Ge2Se5_gen_867_relaxed__1,3.3333333333333335,2.0
CrystalLLM-no-sg,formula_Ca3(HgH)2_gen_6339_relaxed__1_relaxed.cif,0.07020992,-0.5483652336041259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3(HgH)2_gen_6339_relaxed__1_relaxed.cif,-0.57622135,Ca3(HgH)2_gen_6339_relaxed__1,5.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Ce2SmMg_gen_5676_relaxed__1_relaxed.cif,-0.00041630864,-0.2040250902617421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2SmMg_gen_5676_relaxed__1_relaxed.cif,0.121721536,Ce2SmMg_gen_5676_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Cs2Ge2Br7_gen_11096_relaxed__1_relaxed.cif,0.9985533,-0.137805929400525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Ge2Br7_gen_11096_relaxed__1_relaxed.cif,-1.3167533,Cs2Ge2Br7_gen_11096_relaxed__1,2.8,2.7129319932501073
CrystalLLM-no-sg,formula_Ce8AlZn2_gen_7094_relaxed__1_relaxed.cif,-6.887317e-05,-2.192057896730612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce8AlZn2_gen_7094_relaxed__1_relaxed.cif,-0.1215132,Ce8AlZn2_gen_7094_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_CaPrSmY_gen_6204_relaxed__1_relaxed.cif,-0.001167845,-3.314003200122741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPrSmY_gen_6204_relaxed__1_relaxed.cif,1.3168658,CaPrSmY_gen_6204_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ce2CoP4Ir3_gen_7067_relaxed__1_relaxed.cif,-0.00017033517,-1.228642810377942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2CoP4Ir3_gen_7067_relaxed__1_relaxed.cif,-1.0086157,Ce2CoP4Ir3_gen_7067_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Cs2AsS3_gen_5575_relaxed__1_relaxed.cif,1.0009428,-0.3327425253695782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2AsS3_gen_5575_relaxed__1_relaxed.cif,-1.0391402,Cs2AsS3_gen_5575_relaxed__1,2.8333333333333335,2.2669117514559076
CrystalLLM-no-sg,formula_Ce4Ga9Pt_gen_7404_relaxed__1_relaxed.cif,-0.00021541119,-0.448000147899565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4Ga9Pt_gen_7404_relaxed__1_relaxed.cif,-0.67052054,Ce4Ga9Pt_gen_7404_relaxed__1,5.0,4.281744192888376
CrystalLLM-no-sg,formula_CrGaPd2_gen_4359_relaxed__1_relaxed.cif,-0.00024350733,-0.4473889570554928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrGaPd2_gen_4359_relaxed__1_relaxed.cif,-0.27554104,CrGaPd2_gen_4359_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CoSi3W2_gen_11286_relaxed__1_relaxed.cif,0.0018955469,-4.752702324131677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoSi3W2_gen_11286_relaxed__1_relaxed.cif,-0.29518336,CoSi3W2_gen_11286_relaxed__1,7.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Co6SiW_gen_2422_relaxed__1_relaxed.cif,-8.397177e-05,-1.59829756847174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co6SiW_gen_2422_relaxed__1_relaxed.cif,-0.113977626,Co6SiW_gen_2422_relaxed__1,4.5,4.330127018922194
CrystalLLM-no-sg,formula_CaMg(AgCl3)2_gen_8131_relaxed__1_relaxed.cif,0.99966,-0.0604935737568102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaMg(AgCl3)2_gen_8131_relaxed__1_relaxed.cif,-1.7744701,CaMg(AgCl3)2_gen_8131_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_Cs2KCd4O4_gen_5803_relaxed__1_relaxed.cif,0.0014420375,-1.3331982249036862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KCd4O4_gen_5803_relaxed__1_relaxed.cif,-1.0231887,Cs2KCd4O4_gen_5803_relaxed__1,2.0,1.044465935734187
CrystalLLM-no-sg,formula_Co7Sn6SbAs3_gen_6496_relaxed__1_relaxed.cif,0.00084781274,-4.018333738589694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co7Sn6SbAs3_gen_6496_relaxed__1_relaxed.cif,0.25685343,Co7Sn6SbAs3_gen_6496_relaxed__1,3.8461538461538463,1.6098807335735654
CrystalLLM-no-sg,formula_CrFeNi2H_gen_9728_relaxed__1_relaxed.cif,-0.0009555891,-8.580732782479358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrFeNi2H_gen_9728_relaxed__1_relaxed.cif,0.0870488,CrFeNi2H_gen_9728_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Ca2SiHIr6_gen_884_relaxed__1_relaxed.cif,-0.00085283816,-2.9851930594931804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2SiHIr6_gen_884_relaxed__1_relaxed.cif,-0.13395964,Ca2SiHIr6_gen_884_relaxed__1,6.0,4.618802153517006
CrystalLLM-no-sg,formula_Ce3Ge5_gen_7471_relaxed__1_relaxed.cif,-0.00043805316,-1.1117450691844065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Ge5_gen_7471_relaxed__1_relaxed.cif,-0.7164992,Ce3Ge5_gen_7471_relaxed__1,4.5,2.7386127875258306
CrystalLLM-no-sg,formula_Ce5SbHRh2_gen_2122_relaxed__1_relaxed.cif,-0.000940755,-1.049630174356423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5SbHRh2_gen_2122_relaxed__1_relaxed.cif,-0.83164847,Ce5SbHRh2_gen_2122_relaxed__1,4.222222222222222,2.6152449546532934
CrystalLLM-no-sg,formula_CdAg_gen_11218_relaxed__1_relaxed.cif,-0.0013319477,-0.4885814486143148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdAg_gen_11218_relaxed__1_relaxed.cif,-0.0037829578,CdAg_gen_11218_relaxed__1,10.0,1.0
CrystalLLM-no-sg,formula_CaSc2Al4Cu5_gen_480_relaxed__1_relaxed.cif,-0.0002257824,-0.7080737523739885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSc2Al4Cu5_gen_480_relaxed__1_relaxed.cif,-0.35457087,CaSc2Al4Cu5_gen_480_relaxed__1,6.75,1.8314384146529925
CrystalLLM-no-sg,formula_Ce2Mn(SiH)2_gen_4350_relaxed__1_relaxed.cif,-0.000116713345,-18.231128345843803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Mn(SiH)2_gen_4350_relaxed__1_relaxed.cif,-0.61681056,Ce2Mn(SiH)2_gen_4350_relaxed__1,1.4285714285714286,1.0497813183356477
CrystalLLM-no-sg,formula_CeTeSe2_gen_3043_relaxed__1_relaxed.cif,0.998404,-1.4930472350637682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTeSe2_gen_3043_relaxed__1_relaxed.cif,-1.3791182,CeTeSe2_gen_3043_relaxed__1,3.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ce2SiCl2_gen_2762_relaxed__1_relaxed.cif,0.0002062656,-1.1923937030259322e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2SiCl2_gen_2762_relaxed__1_relaxed.cif,-1.7377552,Ce2SiCl2_gen_2762_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Ca8TmZn_gen_7257_relaxed__1_relaxed.cif,-0.001985103,-1.5948963902414852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca8TmZn_gen_7257_relaxed__1_relaxed.cif,0.02437213,Ca8TmZn_gen_7257_relaxed__1,4.285714285714286,2.3733211036908783
CrystalLLM-no-sg,formula_CeB7Ir11_gen_11920_relaxed__1_relaxed.cif,0.0007041395,-12.28474908837498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeB7Ir11_gen_11920_relaxed__1_relaxed.cif,0.034073904,CeB7Ir11_gen_11920_relaxed__1,4.222222222222222,1.4740554623801778
CrystalLLM-no-sg,formula_CaLa2MgIr_gen_3341_relaxed__1_relaxed.cif,-0.0012362413,-1.6357321515782937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLa2MgIr_gen_3341_relaxed__1_relaxed.cif,-0.31786996,CaLa2MgIr_gen_3341_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_Cs2KRb5O_gen_10088_relaxed__1_relaxed.cif,-0.0006710775,-2.689818425024276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KRb5O_gen_10088_relaxed__1_relaxed.cif,-0.45588928,Cs2KRb5O_gen_10088_relaxed__1,4.111111111111111,3.3481153718487477
CrystalLLM-no-sg,formula_CoPPd5_gen_1194_relaxed__1_relaxed.cif,-2.5115907e-05,7.178054487854347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoPPd5_gen_1194_relaxed__1_relaxed.cif,-0.3042571,CoPPd5_gen_1194_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_CaBiAu_gen_11679_relaxed__1_relaxed.cif,-0.00057106465,-1.985145678457451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaBiAu_gen_11679_relaxed__1_relaxed.cif,-0.6430561,CaBiAu_gen_11679_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CaErTm_gen_11361_relaxed__1_relaxed.cif,-0.0012090355,-2.216037789198185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaErTm_gen_11361_relaxed__1_relaxed.cif,1.1225652,CaErTm_gen_11361_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ca3TbPr3Se8_gen_5739_relaxed__1_relaxed.cif,0.0005371049,-1.6771900604989825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3TbPr3Se8_gen_5739_relaxed__1_relaxed.cif,-1.8761188,Ca3TbPr3Se8_gen_5739_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Cs(TlI2)3_gen_10776_relaxed__1_relaxed.cif,-0.0015312396,-1.6558923804545609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(TlI2)3_gen_10776_relaxed__1_relaxed.cif,-0.6307666,Cs(TlI2)3_gen_10776_relaxed__1,2.6666666666666665,1.1055415967851334
CrystalLLM-no-sg,formula_Ce2B2Ru2C_gen_4983_relaxed__1_relaxed.cif,-0.0015920401,-0.4254637392253542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2B2Ru2C_gen_4983_relaxed__1_relaxed.cif,-0.42590293,Ce2B2Ru2C_gen_4983_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_Cd2GaHgAu_gen_5758_relaxed__1_relaxed.cif,-0.00051086023,-0.3212671859656189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2GaHgAu_gen_5758_relaxed__1_relaxed.cif,-0.10099358,Cd2GaHgAu_gen_5758_relaxed__1,5.0,1.6733200530681511
CrystalLLM-no-sg,formula_Cd2Au9_gen_5087_relaxed__1_relaxed.cif,-0.0004489161,-1.2426411448371013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Au9_gen_5087_relaxed__1_relaxed.cif,-0.10246697,Cd2Au9_gen_5087_relaxed__1,10.909090909090908,0.668042657122685
CrystalLLM-no-sg,formula_CaDyInPb_gen_11190_relaxed__1_relaxed.cif,-0.0009493306,-0.927147270953831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaDyInPb_gen_11190_relaxed__1_relaxed.cif,-0.36268035,CaDyInPb_gen_11190_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Ce2Nd3Sm6Ho_gen_7286_relaxed__1_relaxed.cif,-0.00067715347,-1.6752099624967387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Nd3Sm6Ho_gen_7286_relaxed__1_relaxed.cif,0.57727444,Ce2Nd3Sm6Ho_gen_7286_relaxed__1,4.2,3.249615361854384
CrystalLLM-no-sg,formula_Ca8CdIn2_gen_11171_relaxed__1_relaxed.cif,-0.0033139251,-2.721968165310765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca8CdIn2_gen_11171_relaxed__1_relaxed.cif,-0.04966241,Ca8CdIn2_gen_11171_relaxed__1,4.888888888888889,2.0245407953653998
CrystalLLM-no-sg,formula_Cs(GaBr2)2_gen_1833_relaxed__1_relaxed.cif,0.9991902,-9.294979285279074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(GaBr2)2_gen_1833_relaxed__1_relaxed.cif,-1.0963998,Cs(GaBr2)2_gen_1833_relaxed__1,3.0,2.0615528128088303
CrystalLLM-no-sg,formula_CaZn3(Ga5Pd2)2_gen_595_relaxed__1_relaxed.cif,-0.00030466914,-7.154585576797024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaZn3(Ga5Pd2)2_gen_595_relaxed__1_relaxed.cif,-0.57169837,CaZn3(Ga5Pd2)2_gen_595_relaxed__1,8.0625,2.7492896809903464
CrystalLLM-no-sg,formula_Ce8Os3RuI4_gen_7558_relaxed__1_relaxed.cif,-0.00029297173,3.834871204523864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce8Os3RuI4_gen_7558_relaxed__1_relaxed.cif,-0.7240491,Ce8Os3RuI4_gen_7558_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_CaY2O4_gen_9885_relaxed__1_relaxed.cif,1.0004706,-0.1806096277282027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaY2O4_gen_9885_relaxed__1_relaxed.cif,-3.7023664,CaY2O4_gen_9885_relaxed__1,4.285714285714286,1.0301575072754254
CrystalLLM-no-sg,formula_CaMgCd2O4_gen_2244_relaxed__1_relaxed.cif,0.9972305,-4.2877992719544205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaMgCd2O4_gen_2244_relaxed__1_relaxed.cif,-2.0062907,CaMgCd2O4_gen_2244_relaxed__1,2.0,2.29128784747792
CrystalLLM-no-sg,formula_CdSiAu3_gen_7101_relaxed__1_relaxed.cif,0.0013161302,-0.2721941542450994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdSiAu3_gen_7101_relaxed__1_relaxed.cif,-0.11700304,CdSiAu3_gen_7101_relaxed__1,3.6,2.5768197453450252
CrystalLLM-no-sg,formula_CeTlVFeCu3BiO12_gen_4433_relaxed__1_relaxed.cif,0.9985758,-5.8182600509250255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTlVFeCu3BiO12_gen_4433_relaxed__1_relaxed.cif,-1.6351873,CeTlVFeCu3BiO12_gen_4433_relaxed__1,2.05,1.2835497652993435
CrystalLLM-no-sg,formula_Ca2NdCu2(NiAs2)2_gen_11970_relaxed__1_relaxed.cif,-0.00052309036,-1.6747012641398835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2NdCu2(NiAs2)2_gen_11970_relaxed__1_relaxed.cif,-0.84309053,Ca2NdCu2(NiAs2)2_gen_11970_relaxed__1,3.111111111111111,1.4487116456005886
CrystalLLM-no-sg,formula_CaGaCu4_gen_9104_relaxed__1_relaxed.cif,-0.00079698116,-1.314459764140429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGaCu4_gen_9104_relaxed__1_relaxed.cif,-0.22249323,CaGaCu4_gen_9104_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_Ce5Sn2Bi_gen_11602_relaxed__1_relaxed.cif,-0.00035991147,-1.7363420860533196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5Sn2Bi_gen_11602_relaxed__1_relaxed.cif,-0.042459667,Ce5Sn2Bi_gen_11602_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_Cd4Hg_gen_8738_relaxed__1_relaxed.cif,-0.0021480173,-1.1154856255877414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd4Hg_gen_8738_relaxed__1_relaxed.cif,0.0073489547,Cd4Hg_gen_8738_relaxed__1,4.4,2.33238075793812
CrystalLLM-no-sg,formula_CeSmRu2_gen_6840_relaxed__1_relaxed.cif,-0.0010757521,-2.2579915964622363e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmRu2_gen_6840_relaxed__1_relaxed.cif,-0.3573724,CeSmRu2_gen_6840_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_CdAg3_gen_6414_relaxed__1_relaxed.cif,-0.0008807406,-3.83843984235395e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdAg3_gen_6414_relaxed__1_relaxed.cif,0.005253732,CdAg3_gen_6414_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca3Si3Ni11B3_gen_728_relaxed__1_relaxed.cif,-0.0014877953,-10.16496776678188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Si3Ni11B3_gen_728_relaxed__1_relaxed.cif,-0.38644004,Ca3Si3Ni11B3_gen_728_relaxed__1,2.1,2.3430749027719964
CrystalLLM-no-sg,formula_Co2(HSe)3_gen_2080_relaxed__1_relaxed.cif,-0.00073881075,-0.7744546503534779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2(HSe)3_gen_2080_relaxed__1_relaxed.cif,-0.3008985,Co2(HSe)3_gen_2080_relaxed__1,2.4285714285714284,1.049781318335648
CrystalLLM-no-sg,formula_CeSi_gen_6083_relaxed__1_relaxed.cif,-0.00013947114,-9.72160650777917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSi_gen_6083_relaxed__1_relaxed.cif,-0.6841618,CeSi_gen_6083_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_Ce4GeSb2Se_gen_6147_relaxed__1_relaxed.cif,-8.544698e-05,-0.8797897450198396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4GeSb2Se_gen_6147_relaxed__1_relaxed.cif,-1.2778822,Ce4GeSb2Se_gen_6147_relaxed__1,3.0,2.5
CrystalLLM-no-sg,formula_Cd2Mo2O9_gen_9118_relaxed__1_relaxed.cif,-0.000557065,-7.12972003755653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Mo2O9_gen_9118_relaxed__1_relaxed.cif,-1.555617,Cd2Mo2O9_gen_9118_relaxed__1,3.230769230769231,3.8059436544163026
CrystalLLM-no-sg,formula_Ce2RhAu_gen_804_relaxed__1_relaxed.cif,-0.0010263361,-1.157319730048756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2RhAu_gen_804_relaxed__1_relaxed.cif,-0.6292848,Ce2RhAu_gen_804_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_CoNi3_gen_5652_relaxed__1_relaxed.cif,5.2317977e-05,-9.95719041294113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoNi3_gen_5652_relaxed__1_relaxed.cif,0.009224445,CoNi3_gen_5652_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce4NdHoPb3N2_gen_10290_relaxed__1_relaxed.cif,0.0011573359,-0.3659746780931352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4NdHoPb3N2_gen_10290_relaxed__1_relaxed.cif,-2.0372505,Ce4NdHoPb3N2_gen_10290_relaxed__1,4.0,2.6331223544175333
CrystalLLM-no-sg,formula_Ca5Hg2_gen_10549_relaxed__1_relaxed.cif,-0.0017014593,-1.7748758216067366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5Hg2_gen_10549_relaxed__1_relaxed.cif,-0.39440447,Ca5Hg2_gen_10549_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-no-sg,formula_Cs2AlBr6_gen_244_relaxed__1_relaxed.cif,0.9952179,-8.427487488489607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2AlBr6_gen_244_relaxed__1_relaxed.cif,-1.8117543,Cs2AlBr6_gen_244_relaxed__1,4.0,4.546060565661952
CrystalLLM-no-sg,formula_Cd(Fe2N)3_gen_9858_relaxed__1_relaxed.cif,0.0018616617,-15.225933302322446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd(Fe2N)3_gen_9858_relaxed__1_relaxed.cif,2.2449524,Cd(Fe2N)3_gen_9858_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce13Ir6Pt_gen_3604_relaxed__1_relaxed.cif,-0.0008336641,-1.9203151584793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce13Ir6Pt_gen_3604_relaxed__1_relaxed.cif,-0.6331633,Ce13Ir6Pt_gen_3604_relaxed__1,3.8461538461538463,0.8634593969478327
CrystalLLM-no-sg,formula_CeSF_gen_4512_relaxed__1_relaxed.cif,0.0029902533,-5.2125544006865334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSF_gen_4512_relaxed__1_relaxed.cif,-3.31426,CeSF_gen_4512_relaxed__1,7.0,2.160246899469287
CrystalLLM-no-sg,formula_Ce2Pr(YTe2)3_gen_4498_relaxed__1_relaxed.cif,0.00015193224,-0.1267372002138342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Pr(YTe2)3_gen_4498_relaxed__1_relaxed.cif,-1.5485907,Ce2Pr(YTe2)3_gen_4498_relaxed__1,4.25,1.299038105676658
CrystalLLM-no-sg,formula_CaCeSn2_gen_568_relaxed__1_relaxed.cif,-0.00014590472,-1.2077517419960038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCeSn2_gen_568_relaxed__1_relaxed.cif,-0.6147331,CaCeSn2_gen_568_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce5ZrS6_gen_9465_relaxed__1_relaxed.cif,-0.0010130405,-1.0841242774436257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5ZrS6_gen_9465_relaxed__1_relaxed.cif,-1.3973098,Ce5ZrS6_gen_9465_relaxed__1,6.0,3.0
CrystalLLM-no-sg,formula_Ce3TmGa2_gen_8658_relaxed__1_relaxed.cif,-0.0013190359,-6.243515440782768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3TmGa2_gen_8658_relaxed__1_relaxed.cif,-0.40129334,Ce3TmGa2_gen_8658_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_Ca2ZnSi2_gen_11010_relaxed__1_relaxed.cif,-0.0012819469,-2.085627322873079e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2ZnSi2_gen_11010_relaxed__1_relaxed.cif,-0.47084546,Ca2ZnSi2_gen_11010_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Ce3Tl3Ag2_gen_6982_relaxed__1_relaxed.cif,-0.00027342886,-4.878995198069175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Tl3Ag2_gen_6982_relaxed__1_relaxed.cif,-0.22467357,Ce3Tl3Ag2_gen_6982_relaxed__1,8.25,1.7853571071357126
CrystalLLM-no-sg,formula_Ce3InGa2_gen_2153_relaxed__1_relaxed.cif,-0.00063415617,-1.925313469695521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3InGa2_gen_2153_relaxed__1_relaxed.cif,-0.42858124,Ce3InGa2_gen_2153_relaxed__1,9.0,2.23606797749979
CrystalLLM-no-sg,formula_CaY2_gen_5305_relaxed__1_relaxed.cif,-0.0012952983,-1.6129585415594336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaY2_gen_5305_relaxed__1_relaxed.cif,0.18862793,CaY2_gen_5305_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_CaGa5_gen_6505_relaxed__1_relaxed.cif,-0.0009607598,-1.3647899087916582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGa5_gen_6505_relaxed__1_relaxed.cif,-0.31975806,CaGa5_gen_6505_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Cs2KF2_gen_7010_relaxed__1_relaxed.cif,0.99698114,-1.359560055839868e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KF2_gen_7010_relaxed__1_relaxed.cif,-2.4336808,Cs2KF2_gen_7010_relaxed__1,3.2,1.469693845669907
CrystalLLM-no-sg,formula_CaSc2InPd4_gen_7671_relaxed__1_relaxed.cif,-0.0004911572,-2.502637845407876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSc2InPd4_gen_7671_relaxed__1_relaxed.cif,-0.72701585,CaSc2InPd4_gen_7671_relaxed__1,5.4,3.0397368307141326
CrystalLLM-no-sg,formula_Ca4La_gen_6115_relaxed__1_relaxed.cif,-0.001712542,-0.3007641583310422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4La_gen_6115_relaxed__1_relaxed.cif,-0.58478945,Ca4La_gen_6115_relaxed__1,7.2,5.418486873657627
CrystalLLM-no-sg,formula_CaHoPt2_gen_5757_relaxed__1_relaxed.cif,-0.001070004,-3.4828939811178424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaHoPt2_gen_5757_relaxed__1_relaxed.cif,-1.0981888,CaHoPt2_gen_5757_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ce4Hg2PO6_gen_1262_relaxed__1_relaxed.cif,-0.000627622,-12.492853273467231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4Hg2PO6_gen_1262_relaxed__1_relaxed.cif,-2.1255498,Ce4Hg2PO6_gen_1262_relaxed__1,2.7142857142857144,1.4846149779161806
CrystalLLM-no-sg,formula_Ce5Y_gen_11624_relaxed__1_relaxed.cif,-0.00076260045,-5.489488548393041e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5Y_gen_11624_relaxed__1_relaxed.cif,0.1836398,Ce5Y_gen_11624_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CaNi2_gen_3599_relaxed__1_relaxed.cif,-0.0013739057,-9.786418348310357e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNi2_gen_3599_relaxed__1_relaxed.cif,-0.012584999,CaNi2_gen_3599_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Cd4Sn2Hg3_gen_2089_relaxed__1_relaxed.cif,-0.0010845959,-0.9287469063408664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd4Sn2Hg3_gen_2089_relaxed__1_relaxed.cif,-0.006981209,Cd4Sn2Hg3_gen_2089_relaxed__1,3.75,1.5612494995995996
CrystalLLM-no-sg,formula_Ce3BeCl3_gen_7250_relaxed__1_relaxed.cif,-0.001501631,-1.5076216168413166e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3BeCl3_gen_7250_relaxed__1_relaxed.cif,-1.6264234,Ce3BeCl3_gen_7250_relaxed__1,5.142857142857143,0.989743318610787
CrystalLLM-no-sg,formula_CeHoTl_gen_539_relaxed__1_relaxed.cif,-0.0007906668,-2.3117861344556096e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHoTl_gen_539_relaxed__1_relaxed.cif,-0.22204126,CeHoTl_gen_539_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_CeNdRu_gen_2166_relaxed__1_relaxed.cif,-0.00054974854,-1.4855871687333893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNdRu_gen_2166_relaxed__1_relaxed.cif,-0.36765707,CeNdRu_gen_2166_relaxed__1,3.25,2.277608394786075
CrystalLLM-no-sg,formula_Ce2Pb_gen_3025_relaxed__1_relaxed.cif,-0.0014744774,-4.000632365136704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Pb_gen_3025_relaxed__1_relaxed.cif,-0.29813284,Ce2Pb_gen_3025_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs2LaCe2PbCl12_gen_8990_relaxed__1_relaxed.cif,1.0005857,-0.3741863656940487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2LaCe2PbCl12_gen_8990_relaxed__1_relaxed.cif,-2.4783368,Cs2LaCe2PbCl12_gen_8990_relaxed__1,3.2222222222222223,1.7497795275581802
CrystalLLM-no-sg,formula_CdI2_gen_9075_relaxed__1_relaxed.cif,0.99896574,-0.3553505206698313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdI2_gen_9075_relaxed__1_relaxed.cif,-0.578908,CdI2_gen_9075_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ce2Al3Rh_gen_5500_relaxed__1_relaxed.cif,-0.00017569959,-5.7843369584319735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Al3Rh_gen_5500_relaxed__1_relaxed.cif,-0.7044983,Ce2Al3Rh_gen_5500_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-no-sg,formula_CaPrPd4_gen_7355_relaxed__1_relaxed.cif,-0.0017700084,-1.6397287672858152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPrPd4_gen_7355_relaxed__1_relaxed.cif,-0.72963333,CaPrPd4_gen_7355_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CeDyAlCd_gen_11708_relaxed__1_relaxed.cif,-0.00040617958,-5.887605529972969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDyAlCd_gen_11708_relaxed__1_relaxed.cif,-0.020595104,CeDyAlCd_gen_11708_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_CaMgHg2_gen_5664_relaxed__1_relaxed.cif,-0.0010816455,-1.2293108800345836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaMgHg2_gen_5664_relaxed__1_relaxed.cif,-0.42248055,CaMgHg2_gen_5664_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Ce7S13_gen_4486_relaxed__1_relaxed.cif,0.99799275,-1.2928717882714548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce7S13_gen_4486_relaxed__1_relaxed.cif,-2.2926369,Ce7S13_gen_4486_relaxed__1,4.7368421052631575,1.772364025313972
CrystalLLM-no-sg,formula_CeLuMgCd_gen_11806_relaxed__1_relaxed.cif,-0.00045843422,-0.8495544582433634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeLuMgCd_gen_11806_relaxed__1_relaxed.cif,-0.22669056,CeLuMgCd_gen_11806_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CeNd2Tm3_gen_8372_relaxed__1_relaxed.cif,-0.00013593957,3.6323374847021976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNd2Tm3_gen_8372_relaxed__1_relaxed.cif,0.05671683,CeNd2Tm3_gen_8372_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca2Sb2Pd_gen_10303_relaxed__1_relaxed.cif,0.0009348467,-0.8359467574476742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Sb2Pd_gen_10303_relaxed__1_relaxed.cif,-0.8419534,Ca2Sb2Pd_gen_10303_relaxed__1,5.4,1.4966629547095764
CrystalLLM-no-sg,formula_CeGa2Cu5_gen_3780_relaxed__1_relaxed.cif,0.0001389943,-1.166469904761028e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGa2Cu5_gen_3780_relaxed__1_relaxed.cif,-0.14908195,CeGa2Cu5_gen_3780_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Cd2AgAu9_gen_5993_relaxed__1_relaxed.cif,0.0002305843,-0.889655020944213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2AgAu9_gen_5993_relaxed__1_relaxed.cif,-0.08969357,Cd2AgAu9_gen_5993_relaxed__1,6.6,1.2
CrystalLLM-no-sg,formula_CeEuAu2_gen_302_relaxed__1_relaxed.cif,0.0002670698,-1.6917101691956469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeEuAu2_gen_302_relaxed__1_relaxed.cif,-0.7125435,CeEuAu2_gen_302_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_CoCuSn10_gen_1704_relaxed__1_relaxed.cif,0.0012492798,-2.2214640638975074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoCuSn10_gen_1704_relaxed__1_relaxed.cif,-0.023425326,CoCuSn10_gen_1704_relaxed__1,3.4,2.33238075793812
CrystalLLM-no-sg,formula_CeZnAu2_gen_6094_relaxed__1_relaxed.cif,-8.2820654e-05,-5.89093431643781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZnAu2_gen_6094_relaxed__1_relaxed.cif,-0.5499941,CeZnAu2_gen_6094_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_CoMo2Ru_gen_7644_relaxed__1_relaxed.cif,-0.0009661913,-3.5879858465875576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoMo2Ru_gen_7644_relaxed__1_relaxed.cif,0.010531992,CoMo2Ru_gen_7644_relaxed__1,7.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ca4Tl4Ag3_gen_10391_relaxed__1_relaxed.cif,-0.0009502247,-1.0413348754410693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4Tl4Ag3_gen_10391_relaxed__1_relaxed.cif,-0.34447235,Ca4Tl4Ag3_gen_10391_relaxed__1,5.6,2.939387691339814
CrystalLLM-no-sg,formula_CdCu2(OsO4)3_gen_11113_relaxed__1_relaxed.cif,-0.0009177774,-0.0809276004358193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdCu2(OsO4)3_gen_11113_relaxed__1_relaxed.cif,-1.196759,CdCu2(OsO4)3_gen_11113_relaxed__1,2.15,1.2359207094308275
CrystalLLM-no-sg,formula_CoRe5_gen_7879_relaxed__1_relaxed.cif,-0.0010363683,-3.4836944168341653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoRe5_gen_7879_relaxed__1_relaxed.cif,1.6374624,CoRe5_gen_7879_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_Co7Ni3_gen_7076_relaxed__1_relaxed.cif,-0.00021390244,-0.6497193922023861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co7Ni3_gen_7076_relaxed__1_relaxed.cif,0.39861992,Co7Ni3_gen_7076_relaxed__1,4.6,2.244994432064365
CrystalLLM-no-sg,formula_CaErCo_gen_9921_relaxed__1_relaxed.cif,-0.0013099462,-4.779585635024247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaErCo_gen_9921_relaxed__1_relaxed.cif,-0.057015777,CaErCo_gen_9921_relaxed__1,2.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_CaCu4F14_gen_2647_relaxed__1_relaxed.cif,-0.00100578,-2.3841015767829488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCu4F14_gen_2647_relaxed__1_relaxed.cif,-2.1791894,CaCu4F14_gen_2647_relaxed__1,3.5294117647058822,2.703323598370837
CrystalLLM-no-sg,formula_Ce3Sm(NiSe3)2_gen_7642_relaxed__1_relaxed.cif,-0.00092588365,-3.2583060649636173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Sm(NiSe3)2_gen_7642_relaxed__1_relaxed.cif,-1.2479728,Ce3Sm(NiSe3)2_gen_7642_relaxed__1,3.8333333333333335,2.4776781245530843
CrystalLLM-no-sg,formula_CeTlBi2_gen_3916_relaxed__1_relaxed.cif,0.00041981786,-0.6091833633110771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTlBi2_gen_3916_relaxed__1_relaxed.cif,-0.5194641,CeTlBi2_gen_3916_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Cs2HgTe_gen_5961_relaxed__1_relaxed.cif,0.9978467,-0.1425681550325768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2HgTe_gen_5961_relaxed__1_relaxed.cif,-0.8546878,Cs2HgTe_gen_5961_relaxed__1,2.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ca7In4Sn_gen_5222_relaxed__1_relaxed.cif,-0.0010035858,-0.3780934524809844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca7In4Sn_gen_5222_relaxed__1_relaxed.cif,-0.51830846,Ca7In4Sn_gen_5222_relaxed__1,4.8,2.1354156504062622
CrystalLLM-no-sg,formula_Ce2Tl3NiS6_gen_6649_relaxed__1_relaxed.cif,0.00039648637,-0.416935947501237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Tl3NiS6_gen_6649_relaxed__1_relaxed.cif,-0.55970144,Ce2Tl3NiS6_gen_6649_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Cs2K8H_gen_11258_relaxed__1_relaxed.cif,0.99778605,-47.51163318608149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2K8H_gen_11258_relaxed__1_relaxed.cif,-0.34542692,Cs2K8H_gen_11258_relaxed__1,3.6923076923076925,3.4055297878736392
CrystalLLM-no-sg,formula_CePr4Nd(CuS5)2_gen_626_relaxed__1_relaxed.cif,1.0015101,-8.58688159758707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePr4Nd(CuS5)2_gen_626_relaxed__1_relaxed.cif,-1.7277573,CePr4Nd(CuS5)2_gen_626_relaxed__1,3.7222222222222223,2.2559933893607726
CrystalLLM-no-sg,formula_CdPbO2_gen_3644_relaxed__1_relaxed.cif,0.99475265,-2.701700025034384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdPbO2_gen_3644_relaxed__1_relaxed.cif,-1.3314536,CdPbO2_gen_3644_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaCuF6_gen_8401_relaxed__1_relaxed.cif,0.0023372136,-0.7760463933559995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCuF6_gen_8401_relaxed__1_relaxed.cif,-2.4387476,CaCuF6_gen_8401_relaxed__1,2.75,1.8540496217739157
CrystalLLM-no-sg,formula_CeVFe4_gen_6533_relaxed__1_relaxed.cif,-0.001729358,-6.3799778347605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeVFe4_gen_6533_relaxed__1_relaxed.cif,-0.13320836,CeVFe4_gen_6533_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Ce3Pr3Cu2Ir3_gen_10078_relaxed__1_relaxed.cif,-0.0010475405,-1.393757785486491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Pr3Cu2Ir3_gen_10078_relaxed__1_relaxed.cif,-0.47913498,Ce3Pr3Cu2Ir3_gen_10078_relaxed__1,3.0,0.7385489458759964
CrystalLLM-no-sg,formula_Ce2NdCu3_gen_7966_relaxed__1_relaxed.cif,-3.234297e-05,-1.5597705353277729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2NdCu3_gen_7966_relaxed__1_relaxed.cif,-0.10392092,Ce2NdCu3_gen_7966_relaxed__1,4.0,3.1091263510296048
CrystalLLM-no-sg,formula_Ce7Mg4In9_gen_11196_relaxed__1_relaxed.cif,-0.00014415383,-1.237978097103649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce7Mg4In9_gen_11196_relaxed__1_relaxed.cif,-0.35469043,Ce7Mg4In9_gen_11196_relaxed__1,6.846153846153846,4.736862867181738
CrystalLLM-no-sg,formula_CePr(SmEr)7_gen_986_relaxed__1_relaxed.cif,-0.00075083226,-2.6197737391618428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePr(SmEr)7_gen_986_relaxed__1_relaxed.cif,1.6512774,CePr(SmEr)7_gen_986_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Cs2(SiAu)7_gen_10767_relaxed__1_relaxed.cif,-0.00046291947,-1.0381916219659737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2(SiAu)7_gen_10767_relaxed__1_relaxed.cif,-0.2179808,Cs2(SiAu)7_gen_10767_relaxed__1,5.0,4.123105625617661
CrystalLLM-no-sg,formula_Ca2Rh3Pb4_gen_11314_relaxed__1_relaxed.cif,-0.00063319877,-3.0757406849821605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Rh3Pb4_gen_11314_relaxed__1_relaxed.cif,0.31555286,Ca2Rh3Pb4_gen_11314_relaxed__1,3.142857142857143,0.832993127835043
CrystalLLM-no-sg,formula_Ce(GeRu)2_gen_2936_relaxed__1_relaxed.cif,-0.001688607,-0.6521284915703619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce(GeRu)2_gen_2936_relaxed__1_relaxed.cif,-0.49411356,Ce(GeRu)2_gen_2936_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Ca4Al6CuSi2Pd7_gen_1239_relaxed__1_relaxed.cif,-0.00019422919,-4.355533972206052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4Al6CuSi2Pd7_gen_1239_relaxed__1_relaxed.cif,-0.5432493,Ca4Al6CuSi2Pd7_gen_1239_relaxed__1,5.6,3.2619012860600183
CrystalLLM-no-sg,formula_Ce3(DyRu)2_gen_7720_relaxed__1_relaxed.cif,-0.0015414432,-0.318200162729003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3(DyRu)2_gen_7720_relaxed__1_relaxed.cif,-0.2678367,Ce3(DyRu)2_gen_7720_relaxed__1,1.75,0.82915619758885
CrystalLLM-no-sg,formula_CaSnHg_gen_7290_relaxed__1_relaxed.cif,-0.0012836531,-1.6656823635488216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSnHg_gen_7290_relaxed__1_relaxed.cif,-0.48496488,CaSnHg_gen_7290_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_CeCl2_gen_1433_relaxed__1_relaxed.cif,0.00046428293,-5.008080224009757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCl2_gen_1433_relaxed__1_relaxed.cif,-2.367828,CeCl2_gen_1433_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ce6RhPb2_gen_4858_relaxed__1_relaxed.cif,-0.00023655221,-4.331115015969802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce6RhPb2_gen_4858_relaxed__1_relaxed.cif,-0.3255983,Ce6RhPb2_gen_4858_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_Ce4H2C_gen_6702_relaxed__1_relaxed.cif,-0.0005512908,-42.26425092936931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4H2C_gen_6702_relaxed__1_relaxed.cif,-0.2679768,Ce4H2C_gen_6702_relaxed__1,2.5714285714285716,1.2936264483053452
CrystalLLM-no-sg,formula_CaHoSn2_gen_6838_relaxed__1_relaxed.cif,-3.196299e-05,-1.2475915606677752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaHoSn2_gen_6838_relaxed__1_relaxed.cif,-0.68557286,CaHoSn2_gen_6838_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce2CdSn_gen_10676_relaxed__1_relaxed.cif,0.00066591427,-8.33705048058869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2CdSn_gen_10676_relaxed__1_relaxed.cif,-0.40205312,Ce2CdSn_gen_10676_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CdAu2_gen_11184_relaxed__1_relaxed.cif,-0.0007160157,-0.5692042261740105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdAu2_gen_11184_relaxed__1_relaxed.cif,-0.1070334,CdAu2_gen_11184_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Ce7Zn4_gen_5123_relaxed__1_relaxed.cif,-0.0008538589,7.233890807789305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce7Zn4_gen_5123_relaxed__1_relaxed.cif,-0.24076861,Ce7Zn4_gen_5123_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_Ce6SN7_gen_11060_relaxed__1_relaxed.cif,-0.00070809945,-13.72922377712036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce6SN7_gen_11060_relaxed__1_relaxed.cif,-0.32106748,Ce6SN7_gen_11060_relaxed__1,4.0,0.9258200997725514
CrystalLLM-no-sg,formula_CdAgAu_gen_52_relaxed__1_relaxed.cif,-0.001188036,-0.8549681702140689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdAgAu_gen_52_relaxed__1_relaxed.cif,-0.07818898,CdAgAu_gen_52_relaxed__1,7.333333333333333,0.7453559924999298
CrystalLLM-no-sg,formula_Cs2Cu2IrO6_gen_5476_relaxed__1_relaxed.cif,-0.00027929246,-2.0240947308658928e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Cu2IrO6_gen_5476_relaxed__1_relaxed.cif,-1.3199184,Cs2Cu2IrO6_gen_5476_relaxed__1,3.272727272727273,1.5427784316797402
CrystalLLM-no-sg,formula_Cs2AuI_gen_8999_relaxed__1_relaxed.cif,0.00030761957,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2AuI_gen_8999_relaxed__1_relaxed.cif,,Cs2AuI_gen_8999_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ce2Si3OsC_gen_1527_relaxed__1_relaxed.cif,0.00039374083,-9.617941189125046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Si3OsC_gen_1527_relaxed__1_relaxed.cif,-0.44631347,Ce2Si3OsC_gen_1527_relaxed__1,4.571428571428571,3.1102201510110343
CrystalLLM-no-sg,formula_CeErRu_gen_6075_relaxed__1_relaxed.cif,-0.00074112415,-0.6177427318575465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeErRu_gen_6075_relaxed__1_relaxed.cif,-0.37273002,CeErRu_gen_6075_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_CeZnCu_gen_7597_relaxed__1_relaxed.cif,-0.0011143908,-8.498038492037078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZnCu_gen_7597_relaxed__1_relaxed.cif,-0.2410993,CeZnCu_gen_7597_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Co2Si3_gen_8333_relaxed__1_relaxed.cif,0.0014530495,-1.42324215237862e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2Si3_gen_8333_relaxed__1_relaxed.cif,-0.43044254,Co2Si3_gen_8333_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_CdBRu_gen_6408_relaxed__1_relaxed.cif,0.00073122233,-5.359099656981717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdBRu_gen_6408_relaxed__1_relaxed.cif,-0.124318436,CdBRu_gen_6408_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_Cd2BiPb_gen_9559_relaxed__1_relaxed.cif,-0.0017988645,-0.5363782147468454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2BiPb_gen_9559_relaxed__1_relaxed.cif,-0.03860207,Cd2BiPb_gen_9559_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_CrAgSe2_gen_8810_relaxed__1_relaxed.cif,0.9976355,-0.1608670964710095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrAgSe2_gen_8810_relaxed__1_relaxed.cif,-0.33202678,CrAgSe2_gen_8810_relaxed__1,4.25,2.0463381929681126
CrystalLLM-no-sg,formula_CeBeP_gen_7438_relaxed__1_relaxed.cif,-0.00023765117,-0.2226110968483948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeBeP_gen_7438_relaxed__1_relaxed.cif,-0.9318087,CeBeP_gen_7438_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_CdAu_gen_7862_relaxed__1_relaxed.cif,-0.00083548576,-2.8168129317440287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdAu_gen_7862_relaxed__1_relaxed.cif,-0.16014503,CdAu_gen_7862_relaxed__1,11.0,0.0
CrystalLLM-no-sg,formula_Ce5Ga2Sb_gen_3426_relaxed__1_relaxed.cif,0.0007429607,-8.97487580126591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5Ga2Sb_gen_3426_relaxed__1_relaxed.cif,-0.2856926,Ce5Ga2Sb_gen_3426_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeSmOsRu_gen_7261_relaxed__1_relaxed.cif,-0.001433868,-2.2823663563697387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmOsRu_gen_7261_relaxed__1_relaxed.cif,0.31275097,CeSmOsRu_gen_7261_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CdAg4Sb_gen_821_relaxed__1_relaxed.cif,-0.0011849627,-1.2725484765374504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdAg4Sb_gen_821_relaxed__1_relaxed.cif,0.17561951,CdAg4Sb_gen_821_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CaSmZnHg_gen_10961_relaxed__1_relaxed.cif,-0.00092078,-1.4642759031123995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSmZnHg_gen_10961_relaxed__1_relaxed.cif,-0.2600559,CaSmZnHg_gen_10961_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_CaPrAgSn_gen_1456_relaxed__1_relaxed.cif,-0.0013021939,-1.542081165488074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPrAgSn_gen_1456_relaxed__1_relaxed.cif,-0.53618836,CaPrAgSn_gen_1456_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CeTl3Hg2_gen_1887_relaxed__1_relaxed.cif,-0.0007228777,-1.2525317459105632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTl3Hg2_gen_1887_relaxed__1_relaxed.cif,-0.15101776,CeTl3Hg2_gen_1887_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_CeHfZr2(TaN3)2_gen_11987_relaxed__1_relaxed.cif,0.0013129972,-2.051896685506219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHfZr2(TaN3)2_gen_11987_relaxed__1_relaxed.cif,-1.5373129,CeHfZr2(TaN3)2_gen_11987_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_Ca3La2Y_gen_2856_relaxed__1_relaxed.cif,-0.0016190335,-1.4427267019722363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3La2Y_gen_2856_relaxed__1_relaxed.cif,0.07099432,Ca3La2Y_gen_2856_relaxed__1,6.666666666666667,3.5433819375782165
CrystalLLM-no-sg,formula_CeCu2(SiPd)2_gen_1040_relaxed__1_relaxed.cif,-0.00031976402,-7.368950539253976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCu2(SiPd)2_gen_1040_relaxed__1_relaxed.cif,-0.64155966,CeCu2(SiPd)2_gen_1040_relaxed__1,4.444444444444445,2.629368792488718
CrystalLLM-no-sg,formula_Ce4(ScGa)3_gen_2910_relaxed__1_relaxed.cif,-0.00025088713,-3.102187788535853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4(ScGa)3_gen_2910_relaxed__1_relaxed.cif,0.31436643,Ce4(ScGa)3_gen_2910_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_CaNdTiO4_gen_8573_relaxed__1_relaxed.cif,0.0010043159,-7.2540389724200995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNdTiO4_gen_8573_relaxed__1_relaxed.cif,-2.6178803,CaNdTiO4_gen_8573_relaxed__1,7.428571428571429,0.4948716593053935
CrystalLLM-no-sg,formula_CeAs2Pd_gen_7249_relaxed__1_relaxed.cif,-0.0007029772,5.9061581172442433e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAs2Pd_gen_7249_relaxed__1_relaxed.cif,-0.95525515,CeAs2Pd_gen_7249_relaxed__1,8.0,2.8284271247461903
CrystalLLM-no-sg,formula_Ca4Cu3Pd13_gen_6559_relaxed__1_relaxed.cif,-0.00089433417,-2.328709533574554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4Cu3Pd13_gen_6559_relaxed__1_relaxed.cif,-0.47787192,Ca4Cu3Pd13_gen_6559_relaxed__1,5.75,2.358495283014151
CrystalLLM-no-sg,formula_CaGa2HPd6_gen_6929_relaxed__1_relaxed.cif,-6.373599e-05,-3.2368475753544588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGa2HPd6_gen_6929_relaxed__1_relaxed.cif,-0.44600707,CaGa2HPd6_gen_6929_relaxed__1,3.5555555555555554,2.7125679146074897
CrystalLLM-no-sg,formula_CeSbH_gen_11852_relaxed__1_relaxed.cif,-0.0025219806,-17.865649788784577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSbH_gen_11852_relaxed__1_relaxed.cif,0.28914848,CeSbH_gen_11852_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CeTmMo4_gen_11401_relaxed__1_relaxed.cif,-0.0010514967,-0.0306613631202801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTmMo4_gen_11401_relaxed__1_relaxed.cif,0.39681318,CeTmMo4_gen_11401_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_CeCoNi_gen_3752_relaxed__1_relaxed.cif,-0.0007622354,-1.264314123949999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCoNi_gen_3752_relaxed__1_relaxed.cif,-0.14817631,CeCoNi_gen_3752_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_Ca2IrOs_gen_8008_relaxed__1_relaxed.cif,-0.00069023296,-1.677148329365172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2IrOs_gen_8008_relaxed__1_relaxed.cif,0.24975717,Ca2IrOs_gen_8008_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Ce4GaOs2_gen_4920_relaxed__1_relaxed.cif,-0.001092732,-1.958209274405548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4GaOs2_gen_4920_relaxed__1_relaxed.cif,-0.32191584,Ce4GaOs2_gen_4920_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CeSmAu2_gen_3394_relaxed__1_relaxed.cif,-0.0003800653,-0.4952256466739541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmAu2_gen_3394_relaxed__1_relaxed.cif,-0.72148573,CeSmAu2_gen_3394_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ca3Ce2AgS6_gen_7053_relaxed__1_relaxed.cif,-0.0010572746,-0.6651081810156979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Ce2AgS6_gen_7053_relaxed__1_relaxed.cif,-2.0792894,Ca3Ce2AgS6_gen_7053_relaxed__1,5.666666666666667,1.3123346456686351
CrystalLLM-no-sg,formula_CeIn_gen_6935_relaxed__1_relaxed.cif,-0.00059360266,-0.8867163153962231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeIn_gen_6935_relaxed__1_relaxed.cif,-0.29080313,CeIn_gen_6935_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cs2InPt_gen_9085_relaxed__1_relaxed.cif,-0.00273389,-2.069120936596032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2InPt_gen_9085_relaxed__1_relaxed.cif,0.38852754,Cs2InPt_gen_9085_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_CdCu2BSe4_gen_2295_relaxed__1_relaxed.cif,0.99869037,-1.4744955392110585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdCu2BSe4_gen_2295_relaxed__1_relaxed.cif,-0.28143543,CdCu2BSe4_gen_2295_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Ce2Si4Ni_gen_7867_relaxed__1_relaxed.cif,0.0012564138,-4.64676665951148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Si4Ni_gen_7867_relaxed__1_relaxed.cif,0.01522097,Ce2Si4Ni_gen_7867_relaxed__1,4.666666666666667,4.988876515698588
CrystalLLM-no-sg,formula_CeHo3(SO)4_gen_2434_relaxed__1_relaxed.cif,1.0012707,-1.6982660506232825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHo3(SO)4_gen_2434_relaxed__1_relaxed.cif,-2.9575706,CeHo3(SO)4_gen_2434_relaxed__1,2.0,0.8944271909999159
CrystalLLM-no-sg,formula_CaCdIn2Ga_gen_5122_relaxed__1_relaxed.cif,-0.0016543418,-0.6649485511775978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCdIn2Ga_gen_5122_relaxed__1_relaxed.cif,-0.33233762,CaCdIn2Ga_gen_5122_relaxed__1,8.0,1.8708286933869707
CrystalLLM-no-sg,formula_Ce2Ru3C2_gen_2803_relaxed__1_relaxed.cif,-0.0009476952,-3.0502684171110563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Ru3C2_gen_2803_relaxed__1_relaxed.cif,-0.43866414,Ce2Ru3C2_gen_2803_relaxed__1,4.571428571428571,3.155817433482074
CrystalLLM-no-sg,formula_Cd2H2Rh_gen_10354_relaxed__1_relaxed.cif,-0.0014280081,-14.042641909247926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2H2Rh_gen_10354_relaxed__1_relaxed.cif,0.053982392,Cd2H2Rh_gen_10354_relaxed__1,4.5,0.5
CrystalLLM-no-sg,formula_Ce2Y2HoTl3_gen_10532_relaxed__1_relaxed.cif,-0.00052496046,-0.6773356109850238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Y2HoTl3_gen_10532_relaxed__1_relaxed.cif,-0.06330168,Ce2Y2HoTl3_gen_10532_relaxed__1,4.333333333333333,1.3743685418725535
CrystalLLM-no-sg,formula_CaGa4NiRh2_gen_11238_relaxed__1_relaxed.cif,-0.0016484782,-1.6208086551072798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGa4NiRh2_gen_11238_relaxed__1_relaxed.cif,-0.4995715,CaGa4NiRh2_gen_11238_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_CaP_gen_3129_relaxed__1_relaxed.cif,0.02730222,-8.687282256795058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaP_gen_3129_relaxed__1_relaxed.cif,-1.0447512,CaP_gen_3129_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_CoIr2Os_gen_5081_relaxed__1_relaxed.cif,-0.0012449995,-1.8976352207173488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoIr2Os_gen_5081_relaxed__1_relaxed.cif,-0.021073788,CoIr2Os_gen_5081_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CaY5Te6_gen_10162_relaxed__1_relaxed.cif,1.0011127,-0.1063172139802926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaY5Te6_gen_10162_relaxed__1_relaxed.cif,-1.3732668,CaY5Te6_gen_10162_relaxed__1,4.8,1.4696938456699071
CrystalLLM-no-sg,formula_CrIr5_gen_6454_relaxed__1_relaxed.cif,-0.00027377903,-0.9647547055423056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrIr5_gen_6454_relaxed__1_relaxed.cif,-0.060481176,CrIr5_gen_6454_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cs(TlCl2)3_gen_8523_relaxed__1_relaxed.cif,1.0040396,-3.934680802775844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(TlCl2)3_gen_8523_relaxed__1_relaxed.cif,-0.6897651,Cs(TlCl2)3_gen_8523_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeGaHgAu_gen_6390_relaxed__1_relaxed.cif,-0.000693731,-2.463192037807325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGaHgAu_gen_6390_relaxed__1_relaxed.cif,0.019493207,CeGaHgAu_gen_6390_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Ca2Tl6F11_gen_11818_relaxed__1_relaxed.cif,1.0012584,-6.407166372394399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Tl6F11_gen_11818_relaxed__1_relaxed.cif,-1.9033395,Ca2Tl6F11_gen_11818_relaxed__1,2.4,1.6248076809271919
CrystalLLM-no-sg,formula_CaMgAg_gen_8191_relaxed__1_relaxed.cif,-0.0011718273,-1.6009510669888653e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaMgAg_gen_8191_relaxed__1_relaxed.cif,-0.25710273,CaMgAg_gen_8191_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_Ca7La9Pr4_gen_923_relaxed__1_relaxed.cif,-0.0013549775,-6.620623149874562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca7La9Pr4_gen_923_relaxed__1_relaxed.cif,0.016349658,Ca7La9Pr4_gen_923_relaxed__1,8.857142857142858,4.969293465978882
CrystalLLM-no-sg,formula_CaNdAgPb_gen_7664_relaxed__1_relaxed.cif,-0.00064502284,-1.199539841260792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNdAgPb_gen_7664_relaxed__1_relaxed.cif,-0.43557104,CaNdAgPb_gen_7664_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cd7In2Pb3_gen_4431_relaxed__1_relaxed.cif,-0.0014172643,-0.4906927669723132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd7In2Pb3_gen_4431_relaxed__1_relaxed.cif,-0.024889931,Cd7In2Pb3_gen_4431_relaxed__1,4.3076923076923075,0.7216024245882199
CrystalLLM-no-sg,formula_CaZnGe2Au_gen_4113_relaxed__1_relaxed.cif,0.00013515353,-1.3850172559488168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaZnGe2Au_gen_4113_relaxed__1_relaxed.cif,-0.3964947,CaZnGe2Au_gen_4113_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_CdIn2Hg7Bi_gen_2462_relaxed__1_relaxed.cif,-0.0015141517,-1.4578889597879614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdIn2Hg7Bi_gen_2462_relaxed__1_relaxed.cif,0.014720514,CdIn2Hg7Bi_gen_2462_relaxed__1,2.25,1.479019945774904
CrystalLLM-no-sg,formula_CaAl2SiIr_gen_1894_relaxed__1_relaxed.cif,-0.00018097088,-3.770685226748168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAl2SiIr_gen_1894_relaxed__1_relaxed.cif,-0.15262453,CaAl2SiIr_gen_1894_relaxed__1,3.6,2.3323807579381204
CrystalLLM-no-sg,formula_CaGa_gen_5999_relaxed__1_relaxed.cif,-0.0024869405,-5.8566415063000934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGa_gen_5999_relaxed__1_relaxed.cif,-0.47204328,CaGa_gen_5999_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CaIn2Cu_gen_8391_relaxed__1_relaxed.cif,-0.0011392683,-2.9125478588262657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaIn2Cu_gen_8391_relaxed__1_relaxed.cif,-0.20054047,CaIn2Cu_gen_8391_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ce2Nd3TmTe6_gen_5491_relaxed__1_relaxed.cif,0.0008679554,-0.0399989095900549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Nd3TmTe6_gen_5491_relaxed__1_relaxed.cif,-1.576094,Ce2Nd3TmTe6_gen_5491_relaxed__1,6.0,1.9578900207451218
CrystalLLM-no-sg,formula_Ce6Ir3BrCl2_gen_4774_relaxed__1_relaxed.cif,-0.00044401735,-3.2908811465414955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce6Ir3BrCl2_gen_4774_relaxed__1_relaxed.cif,-1.5839413,Ce6Ir3BrCl2_gen_4774_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_CaDyGa2_gen_6977_relaxed__1_relaxed.cif,-0.0017614886,-1.059694981004118e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaDyGa2_gen_6977_relaxed__1_relaxed.cif,-0.574796,CaDyGa2_gen_6977_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cs2Cd(AuI3)2_gen_400_relaxed__1_relaxed.cif,0.001338765,-0.0798215939204191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Cd(AuI3)2_gen_400_relaxed__1_relaxed.cif,-0.86009896,Cs2Cd(AuI3)2_gen_400_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_CaNdAs2Rh5_gen_3920_relaxed__1_relaxed.cif,-0.0018613115,-4.692912586610724e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNdAs2Rh5_gen_3920_relaxed__1_relaxed.cif,-0.6764399,CaNdAs2Rh5_gen_3920_relaxed__1,6.444444444444445,5.479479113750202
CrystalLLM-no-sg,formula_Ca7LaN3_gen_10089_relaxed__1_relaxed.cif,-0.00097092614,-2.304303985223984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca7LaN3_gen_10089_relaxed__1_relaxed.cif,-0.47843263,Ca7LaN3_gen_10089_relaxed__1,4.25,3.7332961307670196
CrystalLLM-no-sg,formula_CaLa2Cu_gen_1112_relaxed__1_relaxed.cif,-0.0014797747,-3.259596605850591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLa2Cu_gen_1112_relaxed__1_relaxed.cif,0.52871275,CaLa2Cu_gen_1112_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Ce2HgH2_gen_2200_relaxed__1_relaxed.cif,-0.002684977,-2.0580279984219654e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2HgH2_gen_2200_relaxed__1_relaxed.cif,-0.61910486,Ce2HgH2_gen_2200_relaxed__1,6.4,4.8
CrystalLLM-no-sg,formula_Cs2K2Bi2Au_gen_1480_relaxed__1_relaxed.cif,0.9972167,-8.157409749965985e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2K2Bi2Au_gen_1480_relaxed__1_relaxed.cif,-0.35631055,Cs2K2Bi2Au_gen_1480_relaxed__1,3.2,1.5999999999999999
CrystalLLM-no-sg,formula_Co2Ni3_gen_724_relaxed__1_relaxed.cif,-0.0003802888,-2.545878628547388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2Ni3_gen_724_relaxed__1_relaxed.cif,0.47475693,Co2Ni3_gen_724_relaxed__1,10.4,0.7999999999999999
CrystalLLM-no-sg,formula_Cs2Cd4HgPb3_gen_5044_relaxed__1_relaxed.cif,-0.0016289875,-0.4591367080050771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Cd4HgPb3_gen_5044_relaxed__1_relaxed.cif,-0.14770444,Cs2Cd4HgPb3_gen_5044_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ca3LaHg2_gen_1087_relaxed__1_relaxed.cif,-0.0012623109,-1.121960367763505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3LaHg2_gen_1087_relaxed__1_relaxed.cif,-0.2733088,Ca3LaHg2_gen_1087_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ce2AsN2_gen_5429_relaxed__1_relaxed.cif,0.99752915,-1.268258635664849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2AsN2_gen_5429_relaxed__1_relaxed.cif,-1.5622716,Ce2AsN2_gen_5429_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Cs2KAu2_gen_1322_relaxed__1_relaxed.cif,-0.00014962256,-0.3135970645983118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KAu2_gen_1322_relaxed__1_relaxed.cif,-0.22775948,Cs2KAu2_gen_1322_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Ce2(MgSb3)3_gen_4172_relaxed__1_relaxed.cif,-0.0016429164,-1.0214352722876765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2(MgSb3)3_gen_4172_relaxed__1_relaxed.cif,-0.5344069,Ce2(MgSb3)3_gen_4172_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ca2Nd2Ag_gen_7834_relaxed__1_relaxed.cif,0.000491485,-0.6731218929903797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Nd2Ag_gen_7834_relaxed__1_relaxed.cif,-0.22613105,Ca2Nd2Ag_gen_7834_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Ce8C3NCl4_gen_4585_relaxed__1_relaxed.cif,0.00023342669,-10.808326023318813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce8C3NCl4_gen_4585_relaxed__1_relaxed.cif,-1.4548271,Ce8C3NCl4_gen_4585_relaxed__1,2.888888888888889,1.4487116456005886
CrystalLLM-no-sg,formula_CoNiMo2_gen_3453_relaxed__1_relaxed.cif,-0.00064664334,-1.3725845706440405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoNiMo2_gen_3453_relaxed__1_relaxed.cif,0.5729549,CoNiMo2_gen_3453_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_CaLaGaHg_gen_8245_relaxed__1_relaxed.cif,-0.00090347603,-2.0096417328805822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLaGaHg_gen_8245_relaxed__1_relaxed.cif,-0.4634723,CaLaGaHg_gen_8245_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Cd2InAg_gen_478_relaxed__1_relaxed.cif,-0.0021417998,-0.349444349611701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2InAg_gen_478_relaxed__1_relaxed.cif,-0.031365037,Cd2InAg_gen_478_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_Cd(HRh)2_gen_9302_relaxed__1_relaxed.cif,-0.0008755736,-2.1155618701882104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd(HRh)2_gen_9302_relaxed__1_relaxed.cif,-0.12908708,Cd(HRh)2_gen_9302_relaxed__1,3.6,0.8
CrystalLLM-no-sg,formula_CrHg(SO4)2_gen_1414_relaxed__1_relaxed.cif,0.99087894,-2.594815197281861e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrHg(SO4)2_gen_1414_relaxed__1_relaxed.cif,-1.2808014,CrHg(SO4)2_gen_1414_relaxed__1,1.6666666666666667,1.3743685418725533
CrystalLLM-no-sg,formula_CeCd_gen_6444_relaxed__1_relaxed.cif,-0.0006732978,-0.7214509441756036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCd_gen_6444_relaxed__1_relaxed.cif,-0.112738386,CeCd_gen_6444_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CdOs3ClO13_gen_1084_relaxed__1_relaxed.cif,-0.00034597516,-0.310989990733351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdOs3ClO13_gen_1084_relaxed__1_relaxed.cif,-1.1159796,CdOs3ClO13_gen_1084_relaxed__1,1.5,0.9819805060619657
CrystalLLM-no-sg,formula_Ce2ZnTe_gen_6543_relaxed__1_relaxed.cif,-0.00033532083,-6.460386084324796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2ZnTe_gen_6543_relaxed__1_relaxed.cif,-0.8790866,Ce2ZnTe_gen_6543_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cr2Rh5_gen_3268_relaxed__1_relaxed.cif,-0.001954276,-1.1397717199179869e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cr2Rh5_gen_3268_relaxed__1_relaxed.cif,-0.15260194,Cr2Rh5_gen_3268_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_Ca2NiAu_gen_8408_relaxed__1_relaxed.cif,-0.0007290393,-3.835913460529302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2NiAu_gen_8408_relaxed__1_relaxed.cif,-0.46786144,Ca2NiAu_gen_8408_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Cs2KIBr4_gen_9006_relaxed__1_relaxed.cif,0.99778175,-0.3549754435945497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KIBr4_gen_9006_relaxed__1_relaxed.cif,-1.6082994,Cs2KIBr4_gen_9006_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_CaTbHg2_gen_734_relaxed__1_relaxed.cif,-0.0019769445,-1.353110042215185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTbHg2_gen_734_relaxed__1_relaxed.cif,-0.36017317,CaTbHg2_gen_734_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Cd2SbPd2_gen_3208_relaxed__1_relaxed.cif,-0.0014009178,-1.0207713199129924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2SbPd2_gen_3208_relaxed__1_relaxed.cif,-0.35414207,Cd2SbPd2_gen_3208_relaxed__1,7.6,1.8
CrystalLLM-no-sg,formula_Ca4NdSm3Se8_gen_9323_relaxed__1_relaxed.cif,0.05529403,-3.213616178050271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4NdSm3Se8_gen_9323_relaxed__1_relaxed.cif,-2.0113337,Ca4NdSm3Se8_gen_9323_relaxed__1,3.5789473684210527,1.7264441544059712
CrystalLLM-no-sg,formula_CeH2Br7_gen_3900_relaxed__1_relaxed.cif,0.995018,-5.350015837015444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeH2Br7_gen_3900_relaxed__1_relaxed.cif,-1.1197126,CeH2Br7_gen_3900_relaxed__1,3.3333333333333335,2.211083193570267
CrystalLLM-no-sg,formula_Cd4Ag5_gen_10920_relaxed__1_relaxed.cif,-0.001449585,-1.0943959142465909e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd4Ag5_gen_10920_relaxed__1_relaxed.cif,-0.0012545288,Cd4Ag5_gen_10920_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeSmTl2_gen_6762_relaxed__1_relaxed.cif,-0.00019954517,-0.8818927329039659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmTl2_gen_6762_relaxed__1_relaxed.cif,-0.26953107,CeSmTl2_gen_6762_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ce4CdOs_gen_11898_relaxed__1_relaxed.cif,-0.00061096996,-0.6781000525422799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4CdOs_gen_11898_relaxed__1_relaxed.cif,-0.09825627,Ce4CdOs_gen_11898_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ca2Ni2Sn_gen_8336_relaxed__1_relaxed.cif,-0.00077136606,-1.41286794063754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Ni2Sn_gen_8336_relaxed__1_relaxed.cif,-0.3750838,Ca2Ni2Sn_gen_8336_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_Cs2Hg_gen_781_relaxed__1_relaxed.cif,-0.00278797,-0.3117387666122019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Hg_gen_781_relaxed__1_relaxed.cif,-0.29634553,Cs2Hg_gen_781_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_CaLaTlPd_gen_710_relaxed__1_relaxed.cif,-0.0013656989,-2.226298215778618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLaTlPd_gen_710_relaxed__1_relaxed.cif,0.35002288,CaLaTlPd_gen_710_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ca2In5Ge3_gen_6874_relaxed__1_relaxed.cif,0.00014989078,-1.2610014780930583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2In5Ge3_gen_6874_relaxed__1_relaxed.cif,-0.20946914,Ca2In5Ge3_gen_6874_relaxed__1,5.333333333333333,2.5819888974716116
CrystalLLM-no-sg,formula_Ca3TbCe2N6_gen_2145_relaxed__1_relaxed.cif,0.99951017,-2.415557846512865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3TbCe2N6_gen_2145_relaxed__1_relaxed.cif,-1.2969416,Ca3TbCe2N6_gen_2145_relaxed__1,2.6666666666666665,1.1352924243950935
CrystalLLM-no-sg,formula_Ce2PrDyN4_gen_10169_relaxed__1_relaxed.cif,-0.000520654,-11.197498660635404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2PrDyN4_gen_10169_relaxed__1_relaxed.cif,-1.2412072,Ce2PrDyN4_gen_10169_relaxed__1,2.75,0.9682458365518543
CrystalLLM-no-sg,formula_Co2HRu2_gen_5029_relaxed__1_relaxed.cif,-0.0009577796,-14.736052439234696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2HRu2_gen_5029_relaxed__1_relaxed.cif,0.35949406,Co2HRu2_gen_5029_relaxed__1,3.2,3.4292856398964493
CrystalLLM-no-sg,formula_CaAl2_gen_6031_relaxed__1_relaxed.cif,-0.0005559027,-2.867461671171471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAl2_gen_6031_relaxed__1_relaxed.cif,-0.2065992,CaAl2_gen_6031_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Cd2SbPb(ClO2)2_gen_223_relaxed__1_relaxed.cif,0.0012141615,-2.024111032294236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2SbPb(ClO2)2_gen_223_relaxed__1_relaxed.cif,-1.2447975,Cd2SbPb(ClO2)2_gen_223_relaxed__1,4.6,3.5832945734337835
CrystalLLM-no-sg,formula_CeErCO_gen_10727_relaxed__1_relaxed.cif,-0.0009574741,-8.157495483911617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeErCO_gen_10727_relaxed__1_relaxed.cif,-1.9067725,CeErCO_gen_10727_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs2KAg2Hg5_gen_8733_relaxed__1_relaxed.cif,-0.00095275044,-1.520881099863734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KAg2Hg5_gen_8733_relaxed__1_relaxed.cif,-0.099809036,Cs2KAg2Hg5_gen_8733_relaxed__1,5.6,3.8781438859330635
CrystalLLM-no-sg,formula_CaLaSe2_gen_4975_relaxed__1_relaxed.cif,0.00022092462,-7.517328039764576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLaSe2_gen_4975_relaxed__1_relaxed.cif,-2.1825144,CaLaSe2_gen_4975_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaAg3_gen_6571_relaxed__1_relaxed.cif,-0.002546087,-0.0370752597601331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAg3_gen_6571_relaxed__1_relaxed.cif,-0.23638773,CaAg3_gen_6571_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce5Bi2C3_gen_1838_relaxed__1_relaxed.cif,-0.00045784935,-3.252703375255174e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5Bi2C3_gen_1838_relaxed__1_relaxed.cif,-0.3850658,Ce5Bi2C3_gen_1838_relaxed__1,6.0,3.286335345030997
CrystalLLM-no-sg,formula_CaTiNbN3_gen_8629_relaxed__1_relaxed.cif,-0.00080562755,-3.1492122250794644e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTiNbN3_gen_8629_relaxed__1_relaxed.cif,-1.0485617,CaTiNbN3_gen_8629_relaxed__1,3.1666666666666665,1.674979270186815
CrystalLLM-no-sg,formula_CdSnHg_gen_2226_relaxed__1_relaxed.cif,-0.0007853843,-2.224546405346557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdSnHg_gen_2226_relaxed__1_relaxed.cif,-0.02388008,CdSnHg_gen_2226_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CaTmAl4_gen_2949_relaxed__1_relaxed.cif,-0.00010981038,-3.398295467884305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTmAl4_gen_2949_relaxed__1_relaxed.cif,0.18487409,CaTmAl4_gen_2949_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_CaMgPb6_gen_6203_relaxed__1_relaxed.cif,-0.0022231117,-0.1620906323645531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaMgPb6_gen_6203_relaxed__1_relaxed.cif,-0.13408381,CaMgPb6_gen_6203_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs(GaSb4)2_gen_6511_relaxed__1_relaxed.cif,0.99940467,-0.3588352223393299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(GaSb4)2_gen_6511_relaxed__1_relaxed.cif,-0.22826208,Cs(GaSb4)2_gen_6511_relaxed__1,3.090909090909091,1.3111095547141778
CrystalLLM-no-sg,formula_CrRh_gen_10725_relaxed__1_relaxed.cif,-0.0015799664,-5.482367060168579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrRh_gen_10725_relaxed__1_relaxed.cif,-0.10334816,CrRh_gen_10725_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CdGa3SnTe3_gen_9061_relaxed__1_relaxed.cif,0.99880373,-0.0661782594133995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdGa3SnTe3_gen_9061_relaxed__1_relaxed.cif,-0.41121572,CdGa3SnTe3_gen_9061_relaxed__1,3.625,0.8569568250501305
CrystalLLM-no-sg,formula_CaPb3_gen_10785_relaxed__1_relaxed.cif,-0.001501698,-8.273386126841184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPb3_gen_10785_relaxed__1_relaxed.cif,-0.29184622,CaPb3_gen_10785_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce5Ho2NbN8_gen_10896_relaxed__1_relaxed.cif,0.0011464953,-0.5222117574354372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5Ho2NbN8_gen_10896_relaxed__1_relaxed.cif,-1.6401978,Ce5Ho2NbN8_gen_10896_relaxed__1,4.25,1.6393596310755
CrystalLLM-no-sg,formula_Cd2PbAu2_gen_9558_relaxed__1_relaxed.cif,-0.00024722144,-5.385427655414989e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2PbAu2_gen_9558_relaxed__1_relaxed.cif,-0.13886324,Cd2PbAu2_gen_9558_relaxed__1,8.4,1.4966629547095764
CrystalLLM-no-sg,formula_Cs2Ca(BeSe2)2_gen_5432_relaxed__1_relaxed.cif,0.9994092,-1.7683922996000248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Ca(BeSe2)2_gen_5432_relaxed__1_relaxed.cif,-1.2336489,Cs2Ca(BeSe2)2_gen_5432_relaxed__1,2.0,1.4770978917519928
CrystalLLM-no-sg,formula_CaCeZnAu_gen_2256_relaxed__1_relaxed.cif,-0.0004066527,-3.201149904955247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCeZnAu_gen_2256_relaxed__1_relaxed.cif,-0.3597542,CaCeZnAu_gen_2256_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaCd3_gen_2610_relaxed__1_relaxed.cif,-0.0014945641,-3.0006182208951814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCd3_gen_2610_relaxed__1_relaxed.cif,-0.29498792,CaCd3_gen_2610_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce5Ho3P8_gen_4978_relaxed__1_relaxed.cif,-0.00067946315,-2.8073421711982096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5Ho3P8_gen_4978_relaxed__1_relaxed.cif,-1.3409845,Ce5Ho3P8_gen_4978_relaxed__1,4.1875,1.7036266463048764
CrystalLLM-no-sg,formula_Ca4BiSb2_gen_2270_relaxed__1_relaxed.cif,0.0010514669,-2.6390476504159803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4BiSb2_gen_2270_relaxed__1_relaxed.cif,-0.4219387,Ca4BiSb2_gen_2270_relaxed__1,2.0,0.9258200997725514
CrystalLLM-no-sg,formula_CeBiAu5_gen_5840_relaxed__1_relaxed.cif,0.0001077503,-0.3645848135333189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeBiAu5_gen_5840_relaxed__1_relaxed.cif,-0.44779575,CeBiAu5_gen_5840_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_Ce8HC3Cl4_gen_1738_relaxed__1_relaxed.cif,-0.0014852658,-8.62086402120561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce8HC3Cl4_gen_1738_relaxed__1_relaxed.cif,-1.1288373,Ce8HC3Cl4_gen_1738_relaxed__1,3.125,1.8666480653835098
CrystalLLM-no-sg,formula_Ce4BiTe3_gen_2576_relaxed__1_relaxed.cif,0.0016138144,-0.0671183221929493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4BiTe3_gen_2576_relaxed__1_relaxed.cif,-1.3844163,Ce4BiTe3_gen_2576_relaxed__1,5.777777777777778,1.6850834320114556
CrystalLLM-no-sg,formula_Co3Sb2N_gen_5249_relaxed__1_relaxed.cif,0.00031679124,-2.579598519710925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co3Sb2N_gen_5249_relaxed__1_relaxed.cif,-0.11612032,Co3Sb2N_gen_5249_relaxed__1,2.0,0.816496580927726
CrystalLLM-no-sg,formula_CaNdN2_gen_1575_relaxed__1_relaxed.cif,0.001754459,-1.1603926356374213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNdN2_gen_1575_relaxed__1_relaxed.cif,-1.3729419,CaNdN2_gen_1575_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cd3Ga10Sn_gen_10335_relaxed__1_relaxed.cif,-0.0010411441,-1.7564704082560216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3Ga10Sn_gen_10335_relaxed__1_relaxed.cif,-0.015633345,Cd3Ga10Sn_gen_10335_relaxed__1,3.375,1.4086784586980805
CrystalLLM-no-sg,formula_CaCu2Si_gen_8499_relaxed__1_relaxed.cif,0.0005373284,-2.3902870740523845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCu2Si_gen_8499_relaxed__1_relaxed.cif,-0.24064077,CaCu2Si_gen_8499_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_CaDyPdAu_gen_5011_relaxed__1_relaxed.cif,-0.0005648099,2.064648893675309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaDyPdAu_gen_5011_relaxed__1_relaxed.cif,-0.7076726,CaDyPdAu_gen_5011_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ca6In2NO_gen_4900_relaxed__1_relaxed.cif,0.9962671,-2.439836709629818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca6In2NO_gen_4900_relaxed__1_relaxed.cif,-1.6301402,Ca6In2NO_gen_4900_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_CePrDy_gen_3487_relaxed__1_relaxed.cif,-0.00076051056,-3.83440583640523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePrDy_gen_3487_relaxed__1_relaxed.cif,0.03494151,CePrDy_gen_3487_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_CdHgPd3_gen_5587_relaxed__1_relaxed.cif,0.00010437518,-0.3314384713371551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdHgPd3_gen_5587_relaxed__1_relaxed.cif,-0.22104573,CdHgPd3_gen_5587_relaxed__1,6.4,1.9595917942265426
CrystalLLM-no-sg,formula_Ca2ZnIr_gen_6030_relaxed__1_relaxed.cif,-0.00079371035,-0.5611818149921206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2ZnIr_gen_6030_relaxed__1_relaxed.cif,-0.27135807,Ca2ZnIr_gen_6030_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ca3Pd5Pb2_gen_1741_relaxed__1_relaxed.cif,-0.00088505447,-4.463873445761472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Pd5Pb2_gen_1741_relaxed__1_relaxed.cif,-0.39080077,Ca3Pd5Pb2_gen_1741_relaxed__1,2.090909090909091,0.668042657122685
CrystalLLM-no-sg,formula_CaCd_gen_8505_relaxed__1_relaxed.cif,-0.002982594,-1.0276834422029597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCd_gen_8505_relaxed__1_relaxed.cif,-0.37869817,CaCd_gen_8505_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CaAgHg_gen_3448_relaxed__1_relaxed.cif,-0.001191169,-0.7497012173203971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAgHg_gen_3448_relaxed__1_relaxed.cif,-0.3917793,CaAgHg_gen_3448_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_CeCdHg2_gen_8742_relaxed__1_relaxed.cif,-0.001256369,-0.3707829526134513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCdHg2_gen_8742_relaxed__1_relaxed.cif,-0.2605803,CeCdHg2_gen_8742_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ca5Tl_gen_7219_relaxed__1_relaxed.cif,-0.0017966703,-5.988171648571533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5Tl_gen_7219_relaxed__1_relaxed.cif,-0.16091225,Ca5Tl_gen_7219_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_CeIn6_gen_3257_relaxed__1_relaxed.cif,8.200109e-05,-2.376334301232195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeIn6_gen_3257_relaxed__1_relaxed.cif,-0.079507135,CeIn6_gen_3257_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Ce6Co4Ru_gen_11508_relaxed__1_relaxed.cif,-0.0011250377,-1.6728365220139862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce6Co4Ru_gen_11508_relaxed__1_relaxed.cif,0.085781276,Ce6Co4Ru_gen_11508_relaxed__1,3.4285714285714284,1.8013600304169275
CrystalLLM-no-sg,formula_Cs(NaHg)2_gen_8849_relaxed__1_relaxed.cif,-0.0028626025,-0.3348863895541709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(NaHg)2_gen_8849_relaxed__1_relaxed.cif,-0.29251257,Cs(NaHg)2_gen_8849_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Ce2TiSi4Rh3_gen_9737_relaxed__1_relaxed.cif,0.0004599616,-1.0765104846696085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2TiSi4Rh3_gen_9737_relaxed__1_relaxed.cif,-0.99616027,Ce2TiSi4Rh3_gen_9737_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Ce6OsRu2_gen_4522_relaxed__1_relaxed.cif,-0.0013631023,-1.2596775433558751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce6OsRu2_gen_4522_relaxed__1_relaxed.cif,-0.29521716,Ce6OsRu2_gen_4522_relaxed__1,4.0,1.3333333333333333
CrystalLLM-no-sg,formula_CeHo2PbC_gen_11149_relaxed__1_relaxed.cif,-0.0007422343,-1.2325614161395585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHo2PbC_gen_11149_relaxed__1_relaxed.cif,-0.48361355,CeHo2PbC_gen_11149_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_CeAg2Pb_gen_2685_relaxed__1_relaxed.cif,-0.0009552054,-1.10111534275346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAg2Pb_gen_2685_relaxed__1_relaxed.cif,-0.25607985,CeAg2Pb_gen_2685_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca3Rh_gen_1968_relaxed__1_relaxed.cif,-0.0020445846,-2.6847374280852234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Rh_gen_1968_relaxed__1_relaxed.cif,-0.07333558,Ca3Rh_gen_1968_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cd2In2Ga_gen_5786_relaxed__1_relaxed.cif,-0.0019223318,-1.612321971104438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2In2Ga_gen_5786_relaxed__1_relaxed.cif,-0.034452453,Cd2In2Ga_gen_5786_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-no-sg,formula_Cd7In2Bi3_gen_1438_relaxed__1_relaxed.cif,-0.00023227185,-0.2337789330822107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd7In2Bi3_gen_1438_relaxed__1_relaxed.cif,-0.03027998,Cd7In2Bi3_gen_1438_relaxed__1,8.75,2.7726341266023544
CrystalLLM-no-sg,formula_CeNdBiAs_gen_8473_relaxed__1_relaxed.cif,-0.00040262938,-9.208879065624648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNdBiAs_gen_8473_relaxed__1_relaxed.cif,-1.1425077,CeNdBiAs_gen_8473_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CdPtAu2_gen_853_relaxed__1_relaxed.cif,0.0003772676,-1.1112781736884578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdPtAu2_gen_853_relaxed__1_relaxed.cif,-0.06764085,CdPtAu2_gen_853_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_CeDy2Er2Tm_gen_11514_relaxed__1_relaxed.cif,-0.00078600645,-0.3243885315316805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDy2Er2Tm_gen_11514_relaxed__1_relaxed.cif,0.039214775,CeDy2Er2Tm_gen_11514_relaxed__1,6.4,0.7999999999999999
CrystalLLM-no-sg,formula_Ce2PrScSb4_gen_7508_relaxed__1_relaxed.cif,0.00015038252,-0.6707752771636978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2PrScSb4_gen_7508_relaxed__1_relaxed.cif,-1.0203649,Ce2PrScSb4_gen_7508_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Ca5Tl2O8_gen_3506_relaxed__1_relaxed.cif,0.8889874,-5.226942959419613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5Tl2O8_gen_3506_relaxed__1_relaxed.cif,-2.2425878,Ca5Tl2O8_gen_3506_relaxed__1,2.933333333333333,1.8427033281447005
CrystalLLM-no-sg,formula_CaBi3O5_gen_9112_relaxed__1_relaxed.cif,0.9976789,-4.2416448990717655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaBi3O5_gen_9112_relaxed__1_relaxed.cif,-1.8787022,CaBi3O5_gen_9112_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_CaAl3_gen_723_relaxed__1_relaxed.cif,-0.0005052835,-2.2139403660454602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAl3_gen_723_relaxed__1_relaxed.cif,-0.14706872,CaAl3_gen_723_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeSnAu2_gen_1353_relaxed__1_relaxed.cif,0.0019728541,-1.5632460807075244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSnAu2_gen_1353_relaxed__1_relaxed.cif,-0.52356446,CeSnAu2_gen_1353_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Ca2La2Ir_gen_9786_relaxed__1_relaxed.cif,-0.0011582561,-2.001625782695273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2La2Ir_gen_9786_relaxed__1_relaxed.cif,-0.2138575,Ca2La2Ir_gen_9786_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ce5As2PO_gen_11584_relaxed__1_relaxed.cif,-0.0069124326,-7.985625441562697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5As2PO_gen_11584_relaxed__1_relaxed.cif,-2.978401,Ce5As2PO_gen_11584_relaxed__1,4.631578947368421,3.1657796298573824
CrystalLLM-no-sg,formula_Ca2PRh2_gen_1298_relaxed__1_relaxed.cif,-0.0017768294,-0.7527802269462134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2PRh2_gen_1298_relaxed__1_relaxed.cif,-0.8781773,Ca2PRh2_gen_1298_relaxed__1,4.0,1.7888543819998317
CrystalLLM-no-sg,formula_CoNiMoIr_gen_10366_relaxed__1_relaxed.cif,-0.0010719895,-2.9356622271082955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoNiMoIr_gen_10366_relaxed__1_relaxed.cif,0.0047308654,CoNiMoIr_gen_10366_relaxed__1,7.0,4.123105625617661
CrystalLLM-no-sg,formula_CeNd3Er4_gen_9700_relaxed__1_relaxed.cif,-0.00065246597,-1.4781067668348933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNd3Er4_gen_9700_relaxed__1_relaxed.cif,0.32774112,CeNd3Er4_gen_9700_relaxed__1,4.0,4.0
CrystalLLM-no-sg,formula_CdNiPb(CO3)2_gen_4438_relaxed__1_relaxed.cif,0.9942663,-1.0693910229058166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdNiPb(CO3)2_gen_4438_relaxed__1_relaxed.cif,-1.3124611,CdNiPb(CO3)2_gen_4438_relaxed__1,1.8181818181818181,0.7158188976374374
CrystalLLM-no-sg,formula_CeMnSO_gen_3845_relaxed__1_relaxed.cif,0.0004762672,-0.8292359993510575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeMnSO_gen_3845_relaxed__1_relaxed.cif,-2.383033,CeMnSO_gen_3845_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_Cs(BiPb)2_gen_9940_relaxed__1_relaxed.cif,-0.00059504807,-0.0006037458683058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(BiPb)2_gen_9940_relaxed__1_relaxed.cif,-0.13830051,Cs(BiPb)2_gen_9940_relaxed__1,4.4,2.8000000000000003
CrystalLLM-no-sg,formula_Cs2GaCl5_gen_7497_relaxed__1_relaxed.cif,0.9994056,-2.3287750062769863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2GaCl5_gen_7497_relaxed__1_relaxed.cif,-1.8508111,Cs2GaCl5_gen_7497_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_CoPtW2_gen_2285_relaxed__1_relaxed.cif,0.00020254776,-2.910581557285816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoPtW2_gen_2285_relaxed__1_relaxed.cif,0.60312283,CoPtW2_gen_2285_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cs2HgP_gen_11118_relaxed__1_relaxed.cif,0.9983083,-0.130104040638975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2HgP_gen_11118_relaxed__1_relaxed.cif,1.2709935,Cs2HgP_gen_11118_relaxed__1,1.75,0.82915619758885
CrystalLLM-no-sg,formula_CeGa_gen_5060_relaxed__1_relaxed.cif,-0.00061898306,-1.4630111211248218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGa_gen_5060_relaxed__1_relaxed.cif,-0.47256812,CeGa_gen_5060_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ca3GaO4_gen_6255_relaxed__1_relaxed.cif,0.9991288,-17.415123654986015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3GaO4_gen_6255_relaxed__1_relaxed.cif,-2.8175008,Ca3GaO4_gen_6255_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CdHg3_gen_938_relaxed__1_relaxed.cif,-0.0008769408,-0.3747313858355735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdHg3_gen_938_relaxed__1_relaxed.cif,0.015237257,CdHg3_gen_938_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeSmTlPb_gen_7457_relaxed__1_relaxed.cif,0.00012720376,-1.1741382544773842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmTlPb_gen_7457_relaxed__1_relaxed.cif,-0.34733003,CeSmTlPb_gen_7457_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CeYTm2_gen_5860_relaxed__1_relaxed.cif,-0.00088530034,-2.500342063720107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeYTm2_gen_5860_relaxed__1_relaxed.cif,0.91843116,CeYTm2_gen_5860_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs2(KHg)5_gen_5291_relaxed__1_relaxed.cif,-0.0032059848,-0.8558528376697959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2(KHg)5_gen_5291_relaxed__1_relaxed.cif,-0.24770176,Cs2(KHg)5_gen_5291_relaxed__1,7.714285714285714,2.6572964625340387
CrystalLLM-no-sg,formula_CeInAgHg_gen_7306_relaxed__1_relaxed.cif,-0.0003812909,-1.552551674169554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeInAgHg_gen_7306_relaxed__1_relaxed.cif,0.11100006,CeInAgHg_gen_7306_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_CeCdBr8_gen_2218_relaxed__1_relaxed.cif,0.99456847,-2.186834772180024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCdBr8_gen_2218_relaxed__1_relaxed.cif,-1.2476268,CeCdBr8_gen_2218_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_Ce2Pr3SmAs6_gen_11055_relaxed__1_relaxed.cif,-0.0015758127,-8.208247098080947e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Pr3SmAs6_gen_11055_relaxed__1_relaxed.cif,-1.4647735,Ce2Pr3SmAs6_gen_11055_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs2Ca2Cl7_gen_11173_relaxed__1_relaxed.cif,1.001014,-3.752419187244848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Ca2Cl7_gen_11173_relaxed__1_relaxed.cif,-2.3396647,Cs2Ca2Cl7_gen_11173_relaxed__1,2.909090909090909,1.8317674254190803
CrystalLLM-no-sg,formula_Ca2LaOs3Pb2_gen_5217_relaxed__1_relaxed.cif,0.00032509118,-4.988740290317842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2LaOs3Pb2_gen_5217_relaxed__1_relaxed.cif,0.16549468,Ca2LaOs3Pb2_gen_5217_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Cs2CaSmBr6_gen_4422_relaxed__1_relaxed.cif,0.996058,-0.5613564308622748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2CaSmBr6_gen_4422_relaxed__1_relaxed.cif,-1.6178062,Cs2CaSmBr6_gen_4422_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_CoIrRh2_gen_10440_relaxed__1_relaxed.cif,-0.0019684806,-2.766696251283616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoIrRh2_gen_10440_relaxed__1_relaxed.cif,-0.0096413195,CoIrRh2_gen_10440_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca4Os2RuN9_gen_4099_relaxed__1_relaxed.cif,-0.00055786595,-3.135033975163004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4Os2RuN9_gen_4099_relaxed__1_relaxed.cif,-0.54928213,Ca4Os2RuN9_gen_4099_relaxed__1,2.125,1.2183492931011204
CrystalLLM-no-sg,formula_CeGa2Sn_gen_8915_relaxed__1_relaxed.cif,3.084913e-05,-8.819518674843867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGa2Sn_gen_8915_relaxed__1_relaxed.cif,-0.5635376,CeGa2Sn_gen_8915_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cd3SnSeS3_gen_11175_relaxed__1_relaxed.cif,0.9982426,-0.409204991528093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3SnSeS3_gen_11175_relaxed__1_relaxed.cif,-0.788422,Cd3SnSeS3_gen_11175_relaxed__1,3.25,0.4330127018922193
CrystalLLM-no-sg,formula_Ce3GaPb2_gen_1107_relaxed__1_relaxed.cif,-4.224479e-06,-1.2687838016048558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3GaPb2_gen_1107_relaxed__1_relaxed.cif,-0.24226536,Ce3GaPb2_gen_1107_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-no-sg,formula_CaCuNi2Cl7_gen_4899_relaxed__1_relaxed.cif,0.0005675405,-5.277795219057243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCuNi2Cl7_gen_4899_relaxed__1_relaxed.cif,-0.7119247,CaCuNi2Cl7_gen_4899_relaxed__1,3.6923076923076925,3.749556186755059
CrystalLLM-no-sg,formula_Co2Ni4Pt3_gen_3100_relaxed__1_relaxed.cif,-0.00038015097,-1.864748975035676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2Ni4Pt3_gen_3100_relaxed__1_relaxed.cif,0.025513425,Co2Ni4Pt3_gen_3100_relaxed__1,8.444444444444445,2.006163342807532
CrystalLLM-no-sg,formula_CaTb(YSb2)2_gen_4794_relaxed__1_relaxed.cif,-0.0014670752,-4.557880580928712e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTb(YSb2)2_gen_4794_relaxed__1_relaxed.cif,-1.1354845,CaTb(YSb2)2_gen_4794_relaxed__1,5.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_CaSnF6_gen_1027_relaxed__1_relaxed.cif,1.0017529,-2.0849314930473289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSnF6_gen_1027_relaxed__1_relaxed.cif,-3.4391649,CaSnF6_gen_1027_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Cd7Pt2Au_gen_7393_relaxed__1_relaxed.cif,-0.0007750578,-1.3804624398360774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd7Pt2Au_gen_7393_relaxed__1_relaxed.cif,-0.19920391,Cd7Pt2Au_gen_7393_relaxed__1,4.666666666666667,2.1081851067789197
CrystalLLM-no-sg,formula_Cd2Ga3Pb_gen_8746_relaxed__1_relaxed.cif,-0.0007977411,-0.3080539380127329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Ga3Pb_gen_8746_relaxed__1_relaxed.cif,0.00087718666,Cd2Ga3Pb_gen_8746_relaxed__1,10.0,3.0550504633038935
CrystalLLM-no-sg,formula_Cs(TlPd)2_gen_6193_relaxed__1_relaxed.cif,-0.0011857226,-0.5590197519933411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(TlPd)2_gen_6193_relaxed__1_relaxed.cif,-0.22364064,Cs(TlPd)2_gen_6193_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_CeNd2HoSe4_gen_643_relaxed__1_relaxed.cif,-0.00059964135,-7.357718363277355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNd2HoSe4_gen_643_relaxed__1_relaxed.cif,-2.0193264,CeNd2HoSe4_gen_643_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaTe_gen_4852_relaxed__1_relaxed.cif,1.0018778,-7.036232935990437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTe_gen_4852_relaxed__1_relaxed.cif,-1.7034557,CaTe_gen_4852_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaDyHg2_gen_2904_relaxed__1_relaxed.cif,-0.001652129,-7.483073964739208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaDyHg2_gen_2904_relaxed__1_relaxed.cif,-0.52598906,CaDyHg2_gen_2904_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ce4GaCSe2_gen_4545_relaxed__1_relaxed.cif,-0.00046795234,-1.0223895168022109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4GaCSe2_gen_4545_relaxed__1_relaxed.cif,-1.4451135,Ce4GaCSe2_gen_4545_relaxed__1,5.8,3.249615361854384
CrystalLLM-no-sg,formula_Cd2HgPt_gen_11099_relaxed__1_relaxed.cif,-0.0005226396,2.554667332233917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2HgPt_gen_11099_relaxed__1_relaxed.cif,-0.21807474,Cd2HgPt_gen_11099_relaxed__1,4.0,2.345207879911715
CrystalLLM-no-sg,formula_CdInHg_gen_9901_relaxed__1_relaxed.cif,-0.0017046556,-1.047199758322704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdInHg_gen_9901_relaxed__1_relaxed.cif,0.014724851,CdInHg_gen_9901_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CrInS3_gen_2204_relaxed__1_relaxed.cif,-0.00048606098,-0.8042842019726691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrInS3_gen_2204_relaxed__1_relaxed.cif,-0.9007356,CrInS3_gen_2204_relaxed__1,3.2,1.5999999999999999
CrystalLLM-no-sg,formula_CeSmOs_gen_4789_relaxed__1_relaxed.cif,-0.0010580346,-0.0135913393427593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmOs_gen_4789_relaxed__1_relaxed.cif,-0.24318263,CeSmOs_gen_4789_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Ce2AlRh2_gen_4222_relaxed__1_relaxed.cif,-0.0004592389,-1.1041505650306696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2AlRh2_gen_4222_relaxed__1_relaxed.cif,-0.7580662,Ce2AlRh2_gen_4222_relaxed__1,4.4,1.4966629547095764
CrystalLLM-no-sg,formula_Ce4PrTm3Te8_gen_3630_relaxed__1_relaxed.cif,0.0007163584,4.849964494279484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4PrTm3Te8_gen_3630_relaxed__1_relaxed.cif,-1.3124019,Ce4PrTm3Te8_gen_3630_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ca5Rh3O2_gen_9914_relaxed__1_relaxed.cif,-0.0013459139,-5.645962473871263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5Rh3O2_gen_9914_relaxed__1_relaxed.cif,-0.95797694,Ca5Rh3O2_gen_9914_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_Co2SCl6_gen_1644_relaxed__1_relaxed.cif,1.0001317,-0.6014754470019292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2SCl6_gen_1644_relaxed__1_relaxed.cif,-0.9558772,Co2SCl6_gen_1644_relaxed__1,1.7777777777777777,1.227262335243029
CrystalLLM-no-sg,formula_CePt2Rh_gen_10809_relaxed__1_relaxed.cif,-0.00065339357,-7.932990208668614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePt2Rh_gen_10809_relaxed__1_relaxed.cif,-0.9091513,CePt2Rh_gen_10809_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CaCe2Cr3(GaO6)2_gen_6729_relaxed__1_relaxed.cif,0.9993926,-0.2272193093548457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCe2Cr3(GaO6)2_gen_6729_relaxed__1_relaxed.cif,-2.8456843,CaCe2Cr3(GaO6)2_gen_6729_relaxed__1,3.25,1.5124483462254175
CrystalLLM-no-sg,formula_Ce2IrI9_gen_2475_relaxed__1_relaxed.cif,1.0004206,-2.4343550509133287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2IrI9_gen_2475_relaxed__1_relaxed.cif,-0.81783783,Ce2IrI9_gen_2475_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ce2ErMgHg4_gen_5256_relaxed__1_relaxed.cif,-0.0021043457,-1.4340546429542678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2ErMgHg4_gen_5256_relaxed__1_relaxed.cif,-0.2846352,Ce2ErMgHg4_gen_5256_relaxed__1,4.571428571428571,2.0603150145508513
CrystalLLM-no-sg,formula_CaLa7(RhBr)4_gen_7978_relaxed__1_relaxed.cif,-0.00022321194,-2.489175843345286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLa7(RhBr)4_gen_7978_relaxed__1_relaxed.cif,-1.4056673,CaLa7(RhBr)4_gen_7978_relaxed__1,4.625,2.595067436503337
CrystalLLM-no-sg,formula_Co2SnAs2_gen_7475_relaxed__1_relaxed.cif,0.00041341037,-0.0367757285709667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2SnAs2_gen_7475_relaxed__1_relaxed.cif,0.017341271,Co2SnAs2_gen_7475_relaxed__1,4.8,0.9797958971132712
CrystalLLM-no-sg,formula_Ca2MoPbO6_gen_6825_relaxed__1_relaxed.cif,-0.0007100925,-7.067634440119224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2MoPbO6_gen_6825_relaxed__1_relaxed.cif,-2.0777378,Ca2MoPbO6_gen_6825_relaxed__1,2.6,2.870540018881465
CrystalLLM-no-sg,formula_Cs2KPb2(IBr2)2_gen_4988_relaxed__1_relaxed.cif,0.99783266,-0.5121266343672461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KPb2(IBr2)2_gen_4988_relaxed__1_relaxed.cif,-1.4615037,Cs2KPb2(IBr2)2_gen_4988_relaxed__1,2.1666666666666665,2.608745973749755
CrystalLLM-no-sg,formula_Ca2Ho(ReN3)2_gen_5181_relaxed__1_relaxed.cif,-0.0010056831,-18.71539229546845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Ho(ReN3)2_gen_5181_relaxed__1_relaxed.cif,-0.2667382,Ca2Ho(ReN3)2_gen_5181_relaxed__1,2.727272727272727,1.4200453956193917
CrystalLLM-no-sg,formula_Ce3Pb_gen_7769_relaxed__1_relaxed.cif,-0.00090485066,-4.6108754294985815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Pb_gen_7769_relaxed__1_relaxed.cif,-0.17373785,Ce3Pb_gen_7769_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CdIn9_gen_3405_relaxed__1_relaxed.cif,-0.0014210977,-0.945536970445786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdIn9_gen_3405_relaxed__1_relaxed.cif,0.021192878,CdIn9_gen_3405_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_Ca5Pr_gen_117_relaxed__1_relaxed.cif,-0.0024052933,-8.244220006082234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5Pr_gen_117_relaxed__1_relaxed.cif,0.029126018,Ca5Pr_gen_117_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeSb4S13Cl2_gen_10640_relaxed__1_relaxed.cif,-0.00087970495,-2.50442497686772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSb4S13Cl2_gen_10640_relaxed__1_relaxed.cif,-0.88493764,CeSb4S13Cl2_gen_10640_relaxed__1,3.3333333333333335,1.1785113019775793
CrystalLLM-no-sg,formula_CaY2Hg_gen_3733_relaxed__1_relaxed.cif,-0.00063570216,-2.935039832638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaY2Hg_gen_3733_relaxed__1_relaxed.cif,0.05013922,CaY2Hg_gen_3733_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_CrCu2SbO6_gen_6646_relaxed__1_relaxed.cif,0.0034419857,-4.156027507929954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrCu2SbO6_gen_6646_relaxed__1_relaxed.cif,-1.3871846,CrCu2SbO6_gen_6646_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_Cs2K3CuO6_gen_2417_relaxed__1_relaxed.cif,1.0000906,-7.030112671285013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2K3CuO6_gen_2417_relaxed__1_relaxed.cif,-1.0349733,Cs2K3CuO6_gen_2417_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_CeEr3_gen_9252_relaxed__1_relaxed.cif,-0.0007874146,-4.373440027847932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeEr3_gen_9252_relaxed__1_relaxed.cif,0.008350313,CeEr3_gen_9252_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca4P_gen_9889_relaxed__1_relaxed.cif,-0.003582526,-1.4996254096175594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4P_gen_9889_relaxed__1_relaxed.cif,-0.5470479,Ca4P_gen_9889_relaxed__1,7.2,4.069397989875161
CrystalLLM-no-sg,formula_Ce2Y3HoP6_gen_6180_relaxed__1_relaxed.cif,-0.0003361404,-9.992174025714357e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Y3HoP6_gen_6180_relaxed__1_relaxed.cif,-1.118472,Ce2Y3HoP6_gen_6180_relaxed__1,4.666666666666667,3.34995854037363
CrystalLLM-no-sg,formula_CaCe(TmBi2)2_gen_9427_relaxed__1_relaxed.cif,-0.0011954121,-0.6998564557789814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCe(TmBi2)2_gen_9427_relaxed__1_relaxed.cif,-0.6503188,CaCe(TmBi2)2_gen_9427_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_CaHo3Co_gen_6739_relaxed__1_relaxed.cif,-0.001835145,-2.6087342699374245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaHo3Co_gen_6739_relaxed__1_relaxed.cif,-0.15441845,CaHo3Co_gen_6739_relaxed__1,4.666666666666667,1.8856180831641267
CrystalLLM-no-sg,formula_Cs2Fe3F11_gen_3395_relaxed__1_relaxed.cif,1.0011663,-0.2674981799127617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Fe3F11_gen_3395_relaxed__1_relaxed.cif,-2.812666,Cs2Fe3F11_gen_3395_relaxed__1,2.8,1.7962924780409975
CrystalLLM-no-sg,formula_CoTe8Pt3_gen_9984_relaxed__1_relaxed.cif,0.00083520263,-2.8678112837935794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoTe8Pt3_gen_9984_relaxed__1_relaxed.cif,0.54457855,CoTe8Pt3_gen_9984_relaxed__1,6.75,1.984313483298443
CrystalLLM-no-sg,formula_CeIBr3_gen_9035_relaxed__1_relaxed.cif,0.9963279,-2.007272125606639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeIBr3_gen_9035_relaxed__1_relaxed.cif,-1.3193421,CeIBr3_gen_9035_relaxed__1,1.6,0.8
CrystalLLM-no-sg,formula_Cd2AgHg_gen_1605_relaxed__1_relaxed.cif,-0.001571808,-0.4189282582456116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2AgHg_gen_1605_relaxed__1_relaxed.cif,-0.010962814,Cd2AgHg_gen_1605_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CePr2Tm_gen_11954_relaxed__1_relaxed.cif,-0.00065134093,-5.3392248255541256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePr2Tm_gen_11954_relaxed__1_relaxed.cif,0.0659897,CePr2Tm_gen_11954_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca3Ce4SmSe8_gen_4830_relaxed__1_relaxed.cif,-0.00020936877,-2.492772725961632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Ce4SmSe8_gen_4830_relaxed__1_relaxed.cif,-1.8798835,Ca3Ce4SmSe8_gen_4830_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ca2MnNbCoN5_gen_8281_relaxed__1_relaxed.cif,-0.0008100942,-12.193684159574518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2MnNbCoN5_gen_8281_relaxed__1_relaxed.cif,-0.7669183,Ca2MnNbCoN5_gen_8281_relaxed__1,3.7777777777777777,1.3966450099973928
CrystalLLM-no-sg,formula_Ce2SnPd_gen_3659_relaxed__1_relaxed.cif,-7.255748e-05,-0.655007480715216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2SnPd_gen_3659_relaxed__1_relaxed.cif,-0.6695659,Ce2SnPd_gen_3659_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ca5La_gen_4187_relaxed__1_relaxed.cif,-0.0023315772,-0.0037174961958892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5La_gen_4187_relaxed__1_relaxed.cif,0.004724756,Ca5La_gen_4187_relaxed__1,10.0,2.23606797749979
CrystalLLM-no-sg,formula_CaLaSm_gen_7252_relaxed__1_relaxed.cif,-0.0015958212,-1.0037227341190416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLaSm_gen_7252_relaxed__1_relaxed.cif,0.01967077,CaLaSm_gen_7252_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Ce2PrNd_gen_775_relaxed__1_relaxed.cif,-0.0006301366,-4.137519472278781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2PrNd_gen_775_relaxed__1_relaxed.cif,0.13479665,Ce2PrNd_gen_775_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cd2Ag3Pt2_gen_1447_relaxed__1_relaxed.cif,-0.0019147322,-1.6247775744797603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Ag3Pt2_gen_1447_relaxed__1_relaxed.cif,-0.106679365,Cd2Ag3Pt2_gen_1447_relaxed__1,5.428571428571429,1.1780301787479033
CrystalLLM-no-sg,formula_Ca3TbMg2(ZnRh)7_gen_6905_relaxed__1_relaxed.cif,-0.0012436472,-0.8692051371227464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3TbMg2(ZnRh)7_gen_6905_relaxed__1_relaxed.cif,-0.48619872,Ca3TbMg2(ZnRh)7_gen_6905_relaxed__1,5.277777777777778,2.0495407495218574
CrystalLLM-no-sg,formula_CePrSb2_gen_541_relaxed__1_relaxed.cif,-0.0010154694,-2.4665140005293888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePrSb2_gen_541_relaxed__1_relaxed.cif,-1.2203492,CePrSb2_gen_541_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs(TlCd)2_gen_9953_relaxed__1_relaxed.cif,-0.0023613945,-0.6593156481178062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(TlCd)2_gen_9953_relaxed__1_relaxed.cif,0.0059699863,Cs(TlCd)2_gen_9953_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_CeAsIr_gen_2740_relaxed__1_relaxed.cif,-0.0007589683,-6.83928665596836e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAsIr_gen_2740_relaxed__1_relaxed.cif,-1.0160142,CeAsIr_gen_2740_relaxed__1,7.0,2.160246899469287
CrystalLLM-no-sg,formula_CaPrNd2_gen_1424_relaxed__1_relaxed.cif,-0.00058329105,-2.4059934935733622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPrNd2_gen_1424_relaxed__1_relaxed.cif,1.0719717,CaPrNd2_gen_1424_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ca3Ho(AlS4)2_gen_7561_relaxed__1_relaxed.cif,1.0011628,-7.132912002487808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Ho(AlS4)2_gen_7561_relaxed__1_relaxed.cif,-2.0122168,Ca3Ho(AlS4)2_gen_7561_relaxed__1,2.888888888888889,1.4487116456005886
CrystalLLM-no-sg,formula_Cd3Ga8Cu_gen_3019_relaxed__1_relaxed.cif,-0.000916861,-1.3886779008369612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3Ga8Cu_gen_3019_relaxed__1_relaxed.cif,0.008698314,Cd3Ga8Cu_gen_3019_relaxed__1,9.6,1.4966629547095764
CrystalLLM-no-sg,formula_CdIn4Pb_gen_3713_relaxed__1_relaxed.cif,-0.0005616583,-0.1520542749031321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdIn4Pb_gen_3713_relaxed__1_relaxed.cif,-0.031198457,CdIn4Pb_gen_3713_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CaInRh_gen_1701_relaxed__1_relaxed.cif,-0.0017124042,-2.150554363675102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaInRh_gen_1701_relaxed__1_relaxed.cif,-0.503101,CaInRh_gen_1701_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ca6Ta2HN6_gen_3094_relaxed__1_relaxed.cif,1.004141,-6.209421162011445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca6Ta2HN6_gen_3094_relaxed__1_relaxed.cif,-0.023067087,Ca6Ta2HN6_gen_3094_relaxed__1,1.7142857142857142,0.6998542122237651
CrystalLLM-no-sg,formula_Ce(ZrSb)2_gen_269_relaxed__1_relaxed.cif,0.0004012473,-6.2164514623329205e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce(ZrSb)2_gen_269_relaxed__1_relaxed.cif,-0.8490397,Ce(ZrSb)2_gen_269_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Ca2Pr3HoSe6_gen_3728_relaxed__1_relaxed.cif,0.99969816,-0.2957063933254529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Pr3HoSe6_gen_3728_relaxed__1_relaxed.cif,-2.0429294,Ca2Pr3HoSe6_gen_3728_relaxed__1,4.5,1.3228756555322954
CrystalLLM-no-sg,formula_Cd(InPb4)2_gen_8679_relaxed__1_relaxed.cif,-0.0014005974,-0.8454555587438052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd(InPb4)2_gen_8679_relaxed__1_relaxed.cif,0.0051525533,Cd(InPb4)2_gen_8679_relaxed__1,7.454545454545454,0.655554777357089
CrystalLLM-no-sg,formula_CeInHgPb_gen_701_relaxed__1_relaxed.cif,-0.00047130138,-1.656271673211695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeInHgPb_gen_701_relaxed__1_relaxed.cif,-0.22094764,CeInHgPb_gen_701_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CrCo3H_gen_3011_relaxed__1_relaxed.cif,-0.00011946261,-3.881080836436509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrCo3H_gen_3011_relaxed__1_relaxed.cif,0.39525715,CrCo3H_gen_3011_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Ce5SmP6_gen_6733_relaxed__1_relaxed.cif,-0.0015997775,-1.0800671574051045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5SmP6_gen_6733_relaxed__1_relaxed.cif,-1.2799866,Ce5SmP6_gen_6733_relaxed__1,4.8,1.4696938456699067
CrystalLLM-no-sg,formula_CoPtRh2_gen_3948_relaxed__1_relaxed.cif,-0.0015833564,-7.106244220474195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoPtRh2_gen_3948_relaxed__1_relaxed.cif,-0.044642895,CoPtRh2_gen_3948_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Co2N_gen_8301_relaxed__1_relaxed.cif,-0.0014290884,-2.581475496011851e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2N_gen_8301_relaxed__1_relaxed.cif,0.0009789318,Co2N_gen_8301_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_CeNbN3_gen_10091_relaxed__1_relaxed.cif,1.000248,-0.3800969564129771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNbN3_gen_10091_relaxed__1_relaxed.cif,-1.3106499,CeNbN3_gen_10091_relaxed__1,3.1,1.8681541692269406
CrystalLLM-no-sg,formula_CaPrHoAg_gen_10254_relaxed__1_relaxed.cif,-0.0006364733,-2.7134683522615104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPrHoAg_gen_10254_relaxed__1_relaxed.cif,0.74833834,CaPrHoAg_gen_10254_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ce4Pr2NbN8_gen_2772_relaxed__1_relaxed.cif,0.99968445,-1.162875447113061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4Pr2NbN8_gen_2772_relaxed__1_relaxed.cif,-1.5624075,Ce4Pr2NbN8_gen_2772_relaxed__1,3.2,1.32664991614216
CrystalLLM-no-sg,formula_CeGe2Rh_gen_5668_relaxed__1_relaxed.cif,-7.751584e-05,-0.3774446049526531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGe2Rh_gen_5668_relaxed__1_relaxed.cif,-0.79618704,CeGe2Rh_gen_5668_relaxed__1,6.5,4.387482193696061
CrystalLLM-no-sg,formula_Co2Sn2TeS3_gen_10849_relaxed__1_relaxed.cif,0.001149226,-0.9016273926750372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2Sn2TeS3_gen_10849_relaxed__1_relaxed.cif,-0.61214876,Co2Sn2TeS3_gen_10849_relaxed__1,3.625,1.79843682124227
CrystalLLM-no-sg,formula_Cd3Ag5_gen_9458_relaxed__1_relaxed.cif,-0.0010092035,-6.21605642869148e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3Ag5_gen_9458_relaxed__1_relaxed.cif,-0.0016782582,Cd3Ag5_gen_9458_relaxed__1,9.375,2.2878756522153907
CrystalLLM-no-sg,formula_CdCu3_gen_2728_relaxed__1_relaxed.cif,-0.0024877079,-1.9859226299932413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdCu3_gen_2728_relaxed__1_relaxed.cif,0.02455774,CdCu3_gen_2728_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Co2Cu2N_gen_4257_relaxed__1_relaxed.cif,0.0012017861,-8.653764953786634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2Cu2N_gen_4257_relaxed__1_relaxed.cif,0.8444054,Co2Cu2N_gen_4257_relaxed__1,4.0,1.7888543819998317
CrystalLLM-no-sg,formula_Ce2TlP_gen_1883_relaxed__1_relaxed.cif,-0.00080259144,-0.811151494362191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2TlP_gen_1883_relaxed__1_relaxed.cif,-0.7834333,Ce2TlP_gen_1883_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cr11P5_gen_11472_relaxed__1_relaxed.cif,-0.0015931576,-2.701615451560605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cr11P5_gen_11472_relaxed__1_relaxed.cif,-0.37313807,Cr11P5_gen_11472_relaxed__1,5.4375,1.539835624344365
CrystalLLM-no-sg,formula_CaNd3Rh_gen_1485_relaxed__1_relaxed.cif,0.00012105703,-1.073658435326055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNd3Rh_gen_1485_relaxed__1_relaxed.cif,-0.3374057,CaNd3Rh_gen_1485_relaxed__1,2.8,2.1354156504062622
CrystalLLM-no-sg,formula_Cs2LaPrS4_gen_2331_relaxed__1_relaxed.cif,-0.0012772158,-2.504857290082021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2LaPrS4_gen_2331_relaxed__1_relaxed.cif,-1.5242357,Cs2LaPrS4_gen_2331_relaxed__1,3.25,0.6614378277661477
CrystalLLM-no-sg,formula_CeErSc2O8_gen_8011_relaxed__1_relaxed.cif,0.9992441,-1.6734474133401915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeErSc2O8_gen_8011_relaxed__1_relaxed.cif,-3.3552778,CeErSc2O8_gen_8011_relaxed__1,3.6666666666666665,2.4944382578492945
CrystalLLM-no-sg,formula_Ce3CoSi3H_gen_10688_relaxed__1_relaxed.cif,-2.6077032e-07,-0.8652703118167324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3CoSi3H_gen_10688_relaxed__1_relaxed.cif,-0.6629753,Ce3CoSi3H_gen_10688_relaxed__1,4.875,2.8912583765550943
CrystalLLM-no-sg,formula_Ce2RuPb_gen_6865_relaxed__1_relaxed.cif,0.00012387335,-7.091329680288155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2RuPb_gen_6865_relaxed__1_relaxed.cif,-0.39364386,Ce2RuPb_gen_6865_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Ce2Si4PtAu3_gen_1378_relaxed__1_relaxed.cif,0.0013047531,-1.0996592246971637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Si4PtAu3_gen_1378_relaxed__1_relaxed.cif,-0.60608387,Ce2Si4PtAu3_gen_1378_relaxed__1,6.4,3.611094017053558
CrystalLLM-no-sg,formula_CaY2Ag_gen_10586_relaxed__1_relaxed.cif,-0.00083746016,-8.25552165808435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaY2Ag_gen_10586_relaxed__1_relaxed.cif,-0.17858511,CaY2Ag_gen_10586_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Ce13Co2_gen_5738_relaxed__1_relaxed.cif,-0.0017970651,-3.7488998276112953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce13Co2_gen_5738_relaxed__1_relaxed.cif,1.5734284,Ce13Co2_gen_5738_relaxed__1,3.8181818181818183,1.3360853142453697
CrystalLLM-no-sg,formula_CeZnPbAu_gen_6029_relaxed__1_relaxed.cif,0.00028841197,-2.275404473474373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZnPbAu_gen_6029_relaxed__1_relaxed.cif,-0.32007563,CeZnPbAu_gen_6029_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_CdInHg2_gen_9456_relaxed__1_relaxed.cif,-0.0010120422,-0.1633017355809977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdInHg2_gen_9456_relaxed__1_relaxed.cif,-0.016221702,CdInHg2_gen_9456_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Ca2HgP_gen_9995_relaxed__1_relaxed.cif,-0.0026561357,-9.765120633683665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2HgP_gen_9995_relaxed__1_relaxed.cif,-0.89621127,Ca2HgP_gen_9995_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_Cd2WAuO6_gen_6447_relaxed__1_relaxed.cif,0.0038960725,-7.710735463041969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2WAuO6_gen_6447_relaxed__1_relaxed.cif,-1.4817895,Cd2WAuO6_gen_6447_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_CaHo3InSe7_gen_9817_relaxed__1_relaxed.cif,1.0002798,-0.1630374629969019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaHo3InSe7_gen_9817_relaxed__1_relaxed.cif,-1.8076639,CaHo3InSe7_gen_9817_relaxed__1,3.4166666666666665,1.6051133570215186
CrystalLLM-no-sg,formula_CaErAu2_gen_6039_relaxed__1_relaxed.cif,-0.00058813393,-6.754215449456254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaErAu2_gen_6039_relaxed__1_relaxed.cif,-0.8761858,CaErAu2_gen_6039_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Cd7Hg4_gen_1297_relaxed__1_relaxed.cif,-0.0014987476,-0.1302314252923976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd7Hg4_gen_1297_relaxed__1_relaxed.cif,-0.03274016,Cd7Hg4_gen_1297_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_CaPr2Al_gen_7628_relaxed__1_relaxed.cif,-0.0011935793,-2.564198879159989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPr2Al_gen_7628_relaxed__1_relaxed.cif,-0.18107034,CaPr2Al_gen_7628_relaxed__1,5.5,1.6583123951777
CrystalLLM-no-sg,formula_Cd12InHg7_gen_4681_relaxed__1_relaxed.cif,-0.0019827187,-0.4333895350039075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd12InHg7_gen_4681_relaxed__1_relaxed.cif,-0.0010107458,Cd12InHg7_gen_4681_relaxed__1,4.333333333333333,2.748737083745107
CrystalLLM-no-sg,formula_CdAgPt2_gen_10293_relaxed__1_relaxed.cif,-0.0014131367,-1.7941639607652775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdAgPt2_gen_10293_relaxed__1_relaxed.cif,-0.09247927,CdAgPt2_gen_10293_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_CaScAgPd_gen_2247_relaxed__1_relaxed.cif,-0.001313284,-3.788732140200688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaScAgPd_gen_2247_relaxed__1_relaxed.cif,0.5456884,CaScAgPd_gen_2247_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CeSm3Te4_gen_5478_relaxed__1_relaxed.cif,0.00033803284,-1.1723231013127526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSm3Te4_gen_5478_relaxed__1_relaxed.cif,-0.78531146,CeSm3Te4_gen_5478_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_CoCu_gen_10578_relaxed__1_relaxed.cif,-5.314499e-05,-2.278917738293169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoCu_gen_10578_relaxed__1_relaxed.cif,0.049844787,CoCu_gen_10578_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_CaTl(CO3)2_gen_2944_relaxed__1_relaxed.cif,0.99986184,-2.863985498323053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTl(CO3)2_gen_2944_relaxed__1_relaxed.cif,-2.1202908,CaTl(CO3)2_gen_2944_relaxed__1,2.3,1.9
CrystalLLM-no-sg,formula_CeTl5Hg2_gen_9170_relaxed__1_relaxed.cif,-0.0018119402,3.1518554260141774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTl5Hg2_gen_9170_relaxed__1_relaxed.cif,-0.0962154,CeTl5Hg2_gen_9170_relaxed__1,6.5,1.5811388300841898
CrystalLLM-no-sg,formula_Ce2CdRuAu_gen_2795_relaxed__1_relaxed.cif,0.0003455095,-2.1326264302279667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2CdRuAu_gen_2795_relaxed__1_relaxed.cif,-0.46405983,Ce2CdRuAu_gen_2795_relaxed__1,4.2,2.4
CrystalLLM-no-sg,formula_Cd3In_gen_310_relaxed__1_relaxed.cif,-0.0034910701,-0.1787733020176563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3In_gen_310_relaxed__1_relaxed.cif,-0.00787589,Cd3In_gen_310_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cl2_gen_7756_relaxed__1_relaxed.cif,0.0012918897,-6.321041483199461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cl2_gen_7756_relaxed__1_relaxed.cif,-0.9997847,Cl2_gen_7756_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_CeLu2Cd_gen_8664_relaxed__1_relaxed.cif,6.5300614e-05,-0.2712957872544459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeLu2Cd_gen_8664_relaxed__1_relaxed.cif,-0.07553866,CeLu2Cd_gen_8664_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce2RhN2_gen_1478_relaxed__1_relaxed.cif,-0.00093637034,-2.387706934353269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2RhN2_gen_1478_relaxed__1_relaxed.cif,-1.4410142,Ce2RhN2_gen_1478_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Ce3InSn4_gen_1044_relaxed__1_relaxed.cif,0.0011423603,-0.7196875600330783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3InSn4_gen_1044_relaxed__1_relaxed.cif,-0.416357,Ce3InSn4_gen_1044_relaxed__1,4.75,2.384848003542364
CrystalLLM-no-sg,formula_Cd5Te7_gen_9184_relaxed__1_relaxed.cif,1.0015634,-1.5903656306775331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd5Te7_gen_9184_relaxed__1_relaxed.cif,-0.2835519,Cd5Te7_gen_9184_relaxed__1,3.4,1.019803902718557
CrystalLLM-no-sg,formula_Ce2P2Pd_gen_8698_relaxed__1_relaxed.cif,-0.0003058985,-3.467095308004086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2P2Pd_gen_8698_relaxed__1_relaxed.cif,-1.1760098,Ce2P2Pd_gen_8698_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_Ca4IBrN2_gen_8601_relaxed__1_relaxed.cif,-0.0009023547,-0.6146616870998814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4IBrN2_gen_8601_relaxed__1_relaxed.cif,-1.2812697,Ca4IBrN2_gen_8601_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_CdSn2Rh3_gen_7667_relaxed__1_relaxed.cif,0.0004422553,-2.0223154442991147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdSn2Rh3_gen_7667_relaxed__1_relaxed.cif,-0.25687099,CdSn2Rh3_gen_7667_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Ce4Ga13_gen_8222_relaxed__1_relaxed.cif,0.00025811046,-1.6740136707025386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4Ga13_gen_8222_relaxed__1_relaxed.cif,-0.5402963,Ce4Ga13_gen_8222_relaxed__1,4.714285714285714,3.1943828249996997
CrystalLLM-no-sg,formula_Cd2Ag2IrO6_gen_9402_relaxed__1_relaxed.cif,-0.0018527098,-9.62044294904304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Ag2IrO6_gen_9402_relaxed__1_relaxed.cif,-0.8190001,Cd2Ag2IrO6_gen_9402_relaxed__1,2.1818181818181817,1.3360853142453697
CrystalLLM-no-sg,formula_Ca3Ni2Sn3_gen_5539_relaxed__1_relaxed.cif,-0.0009919703,-2.9541105846166227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3Ni2Sn3_gen_5539_relaxed__1_relaxed.cif,-0.02514419,Ca3Ni2Sn3_gen_5539_relaxed__1,4.0,3.122498999199199
CrystalLLM-no-sg,formula_Ce3Dy3ScTe8_gen_10470_relaxed__1_relaxed.cif,-0.00073621795,-3.1449698215286834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Dy3ScTe8_gen_10470_relaxed__1_relaxed.cif,-1.1838276,Ce3Dy3ScTe8_gen_10470_relaxed__1,4.857142857142857,1.6842608746502281
CrystalLLM-no-sg,formula_CeSi2NiGe_gen_3087_relaxed__1_relaxed.cif,3.607571e-05,-1.342447867775706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSi2NiGe_gen_3087_relaxed__1_relaxed.cif,-0.41547588,CeSi2NiGe_gen_3087_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_Cs2BaGe2HO6_gen_5878_relaxed__1_relaxed.cif,0.9994695,-9.04293223661266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2BaGe2HO6_gen_5878_relaxed__1_relaxed.cif,-2.0150914,Cs2BaGe2HO6_gen_5878_relaxed__1,2.5,1.8027756377319946
CrystalLLM-no-sg,formula_Ca4Al2CN7_gen_2133_relaxed__1_relaxed.cif,1.0004251,-1.3733856702056182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4Al2CN7_gen_2133_relaxed__1_relaxed.cif,-1.0935196,Ca4Al2CN7_gen_2133_relaxed__1,2.8333333333333335,1.2133516482134197
CrystalLLM-no-sg,formula_Ce4Dy3Te8_gen_10328_relaxed__1_relaxed.cif,-0.0005264878,-0.9728200430748224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4Dy3Te8_gen_10328_relaxed__1_relaxed.cif,-1.432449,Ce4Dy3Te8_gen_10328_relaxed__1,5.928571428571429,1.7914194577120646
CrystalLLM-no-sg,formula_Cd2GaAg_gen_8743_relaxed__1_relaxed.cif,-0.0020959228,-0.298049184892235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2GaAg_gen_8743_relaxed__1_relaxed.cif,-0.008338273,Cd2GaAg_gen_8743_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce2Co5Ge2C_gen_177_relaxed__1_relaxed.cif,0.000589896,-1.9259105172884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Co5Ge2C_gen_177_relaxed__1_relaxed.cif,0.13322064,Ce2Co5Ge2C_gen_177_relaxed__1,2.9,1.8681541692269406
CrystalLLM-no-sg,formula_CeHgAu2_gen_5966_relaxed__1_relaxed.cif,-0.0006201528,-0.3558908706824728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHgAu2_gen_5966_relaxed__1_relaxed.cif,-0.50611424,CeHgAu2_gen_5966_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_CeCuPd2_gen_6513_relaxed__1_relaxed.cif,-0.00077120215,-2.8058190136216634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCuPd2_gen_6513_relaxed__1_relaxed.cif,-0.4125975,CeCuPd2_gen_6513_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_CaYCdRh_gen_4771_relaxed__1_relaxed.cif,-0.0011737384,-3.28412286584742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaYCdRh_gen_4771_relaxed__1_relaxed.cif,0.36348984,CaYCdRh_gen_4771_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cd2Ga_gen_1836_relaxed__1_relaxed.cif,-0.00045993552,-0.93911041553167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Ga_gen_1836_relaxed__1_relaxed.cif,-0.03404762,Cd2Ga_gen_1836_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Cd2Hg_gen_2261_relaxed__1_relaxed.cif,-0.0023334548,-0.1561014342115522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Hg_gen_2261_relaxed__1_relaxed.cif,-0.0348866,Cd2Hg_gen_2261_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CoCuRh2_gen_10660_relaxed__1_relaxed.cif,0.00035559759,-4.7322603702815735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoCuRh2_gen_10660_relaxed__1_relaxed.cif,0.60024035,CoCuRh2_gen_10660_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Ce2Dy(YTe2)4_gen_5336_relaxed__1_relaxed.cif,-0.0009563342,-1.549808238400649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Dy(YTe2)4_gen_5336_relaxed__1_relaxed.cif,-0.8861691,Ce2Dy(YTe2)4_gen_5336_relaxed__1,4.571428571428571,1.91662969499982
CrystalLLM-no-sg,formula_Co4Rh3_gen_5660_relaxed__1_relaxed.cif,-0.002677735,-5.218869367079526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co4Rh3_gen_5660_relaxed__1_relaxed.cif,1.2190719,Co4Rh3_gen_5660_relaxed__1,4.571428571428571,1.3997084244475304
CrystalLLM-no-sg,formula_CrRuRh2_gen_9718_relaxed__1_relaxed.cif,0.0036105216,-4.517388855564272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrRuRh2_gen_9718_relaxed__1_relaxed.cif,0.076730326,CrRuRh2_gen_9718_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_CaSiPt2_gen_10361_relaxed__1_relaxed.cif,-0.0003868118,-1.389374114158996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaSiPt2_gen_10361_relaxed__1_relaxed.cif,-0.9346427,CaSiPt2_gen_10361_relaxed__1,6.5,0.8660254037844386
CrystalLLM-no-sg,formula_Cd2InSnAu4_gen_1183_relaxed__1_relaxed.cif,0.00088951364,-0.0170298995114843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2InSnAu4_gen_1183_relaxed__1_relaxed.cif,-0.20556335,Cd2InSnAu4_gen_1183_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_CeAlCu2Si_gen_5251_relaxed__1_relaxed.cif,-0.00024328381,-5.542879078743334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAlCu2Si_gen_5251_relaxed__1_relaxed.cif,0.4201217,CeAlCu2Si_gen_5251_relaxed__1,2.8,1.16619037896906
CrystalLLM-no-sg,formula_CeZnGeF_gen_9208_relaxed__1_relaxed.cif,0.00078589097,-7.121901040828299e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZnGeF_gen_9208_relaxed__1_relaxed.cif,-1.8103825,CeZnGeF_gen_9208_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_Ca9Ag4N_gen_9471_relaxed__1_relaxed.cif,-0.0024688654,-3.400288702455577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca9Ag4N_gen_9471_relaxed__1_relaxed.cif,-0.33380455,Ca9Ag4N_gen_9471_relaxed__1,2.4,2.8
CrystalLLM-no-sg,formula_CeHo2TmS6_gen_6437_relaxed__1_relaxed.cif,1.0007738,-2.044088343766937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHo2TmS6_gen_6437_relaxed__1_relaxed.cif,-2.3531091,CeHo2TmS6_gen_6437_relaxed__1,4.0,1.4832396974191326
CrystalLLM-no-sg,formula_CaZn5Cd2F5_gen_3078_relaxed__1_relaxed.cif,0.0042949915,-7.863148036927731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaZn5Cd2F5_gen_3078_relaxed__1_relaxed.cif,-1.6538411,CaZn5Cd2F5_gen_3078_relaxed__1,3.3333333333333335,3.299831645537221
CrystalLLM-no-sg,formula_Ce2MnTl4GeS10_gen_2305_relaxed__1_relaxed.cif,0.99889493,-3.114058519794595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2MnTl4GeS10_gen_2305_relaxed__1_relaxed.cif,-1.0326952,Ce2MnTl4GeS10_gen_2305_relaxed__1,2.380952380952381,1.7586843154875609
CrystalLLM-no-sg,formula_CaNdRh_gen_1942_relaxed__1_relaxed.cif,-0.00036017224,-2.3193324948836107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNdRh_gen_1942_relaxed__1_relaxed.cif,-0.40990618,CaNdRh_gen_1942_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ca2IN_gen_2592_relaxed__1_relaxed.cif,0.0007436946,-6.919448383148424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2IN_gen_2592_relaxed__1_relaxed.cif,-0.8602536,Ca2IN_gen_2592_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CeZn2Ag_gen_10659_relaxed__1_relaxed.cif,2.2277236e-06,-1.4919891812404942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZn2Ag_gen_10659_relaxed__1_relaxed.cif,-0.24686712,CeZn2Ag_gen_10659_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cd4Cu2Au5_gen_6940_relaxed__1_relaxed.cif,-0.000869222,-0.0549414327826023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd4Cu2Au5_gen_6940_relaxed__1_relaxed.cif,-0.08996075,Cd4Cu2Au5_gen_6940_relaxed__1,10.833333333333334,1.0671873729054748
CrystalLLM-no-sg,formula_CaLaBr4_gen_8152_relaxed__1_relaxed.cif,0.99952364,-1.7399631336516832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLaBr4_gen_8152_relaxed__1_relaxed.cif,-1.9869541,CaLaBr4_gen_8152_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CePrSe2_gen_11570_relaxed__1_relaxed.cif,-0.0008054152,3.976047276914992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePrSe2_gen_11570_relaxed__1_relaxed.cif,-2.0735903,CePrSe2_gen_11570_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Cs2Cd5In3_gen_9674_relaxed__1_relaxed.cif,-0.0021909513,-0.7601909289901669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Cd5In3_gen_9674_relaxed__1_relaxed.cif,-0.034028396,Cs2Cd5In3_gen_9674_relaxed__1,4.5,0.8660254037844386
CrystalLLM-no-sg,formula_CeFeSiH_gen_5574_relaxed__1_relaxed.cif,-0.001084052,-14.494218840362803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeFeSiH_gen_5574_relaxed__1_relaxed.cif,-0.6141274,CeFeSiH_gen_5574_relaxed__1,1.75,1.299038105676658
CrystalLLM-no-sg,formula_CoNi2Mo_gen_5137_relaxed__1_relaxed.cif,-0.00012763217,-2.8624608968219087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoNi2Mo_gen_5137_relaxed__1_relaxed.cif,0.533872,CoNi2Mo_gen_5137_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Ce2Sn3Sb2O11_gen_11562_relaxed__1_relaxed.cif,0.9965396,-1.36124431649243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Sn3Sb2O11_gen_11562_relaxed__1_relaxed.cif,-2.554295,Ce2Sn3Sb2O11_gen_11562_relaxed__1,2.625,1.4523687548277813
CrystalLLM-no-sg,formula_Ce2CCl_gen_5190_relaxed__1_relaxed.cif,0.0005352609,-6.116810698021161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2CCl_gen_5190_relaxed__1_relaxed.cif,-0.83319163,Ce2CCl_gen_5190_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_CdRh5_gen_10507_relaxed__1_relaxed.cif,-0.001801461,-2.995654785386785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdRh5_gen_10507_relaxed__1_relaxed.cif,0.07416642,CdRh5_gen_10507_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_CoHgS2_gen_3004_relaxed__1_relaxed.cif,-0.0018592328,-0.0379448447086547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoHgS2_gen_3004_relaxed__1_relaxed.cif,-0.42268303,CoHgS2_gen_3004_relaxed__1,2.75,0.4330127018922193
CrystalLLM-no-sg,formula_CeSmLu2_gen_10083_relaxed__1_relaxed.cif,-0.0011022426,-1.2727624104499635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmLu2_gen_10083_relaxed__1_relaxed.cif,0.049093157,CeSmLu2_gen_10083_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_CaAg10Sn9_gen_10096_relaxed__1_relaxed.cif,0.0004330352,-3.6973969899290577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAg10Sn9_gen_10096_relaxed__1_relaxed.cif,0.010771766,CaAg10Sn9_gen_10096_relaxed__1,2.25,1.6393596310755
CrystalLLM-no-sg,formula_CeEuAgPb_gen_8133_relaxed__1_relaxed.cif,-0.0007144883,-2.043249085016765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeEuAgPb_gen_8133_relaxed__1_relaxed.cif,-0.03102845,CeEuAgPb_gen_8133_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaLaPdAu_gen_6045_relaxed__1_relaxed.cif,5.480647e-05,-1.134526675660799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLaPdAu_gen_6045_relaxed__1_relaxed.cif,-0.5140134,CaLaPdAu_gen_6045_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_CeDySc_gen_487_relaxed__1_relaxed.cif,-0.0012236238,-2.625095215189353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDySc_gen_487_relaxed__1_relaxed.cif,1.039009,CeDySc_gen_487_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_CeAl2ZnAg_gen_7382_relaxed__1_relaxed.cif,-0.00042448193,-2.5595828614111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAl2ZnAg_gen_7382_relaxed__1_relaxed.cif,-0.09569756,CeAl2ZnAg_gen_7382_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_Ce4H2Au3_gen_4315_relaxed__1_relaxed.cif,-0.00035730377,-12.80872756869521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4H2Au3_gen_4315_relaxed__1_relaxed.cif,-0.54911625,Ce4H2Au3_gen_4315_relaxed__1,5.111111111111111,4.280302285390716
CrystalLLM-no-sg,formula_Ce4Ga2Ru3_gen_10681_relaxed__1_relaxed.cif,-0.0013102442,-2.203007128677166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4Ga2Ru3_gen_10681_relaxed__1_relaxed.cif,-0.5379957,Ce4Ga2Ru3_gen_10681_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_CrRh2_gen_10541_relaxed__1_relaxed.cif,-0.002199255,-2.273710894467976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrRh2_gen_10541_relaxed__1_relaxed.cif,-0.17388746,CrRh2_gen_10541_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeDy2In_gen_4813_relaxed__1_relaxed.cif,-0.0005345009,-2.8798559674729645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDy2In_gen_4813_relaxed__1_relaxed.cif,0.5649673,CeDy2In_gen_4813_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CeTm3(ScS3)2_gen_11067_relaxed__1_relaxed.cif,-0.0019302145,-4.08104896745999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTm3(ScS3)2_gen_11067_relaxed__1_relaxed.cif,-1.0053008,CeTm3(ScS3)2_gen_11067_relaxed__1,5.0,5.431390245600108
CrystalLLM-no-sg,formula_CeGaSi2_gen_10693_relaxed__1_relaxed.cif,0.000104893,-4.397182885360242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGaSi2_gen_10693_relaxed__1_relaxed.cif,-0.5594982,CeGaSi2_gen_10693_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cd2Ag2Sn_gen_2404_relaxed__1_relaxed.cif,-0.0012035929,-3.179107705939597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Ag2Sn_gen_2404_relaxed__1_relaxed.cif,-0.012212083,Cd2Ag2Sn_gen_2404_relaxed__1,8.0,1.0954451150103321
CrystalLLM-no-sg,formula_Co2Si_gen_5588_relaxed__1_relaxed.cif,0.00086280704,-1.938626238005337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2Si_gen_5588_relaxed__1_relaxed.cif,-0.4032715,Co2Si_gen_5588_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Ca4SbPBr2_gen_5242_relaxed__1_relaxed.cif,0.00543011,-2.6927526279003384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4SbPBr2_gen_5242_relaxed__1_relaxed.cif,-1.5598339,Ca4SbPBr2_gen_5242_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_Ca2Mg5Cd3_gen_2264_relaxed__1_relaxed.cif,-0.0012614056,4.362091704640002e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Mg5Cd3_gen_2264_relaxed__1_relaxed.cif,-0.18920851,Ca2Mg5Cd3_gen_2264_relaxed__1,6.8,1.7204650534085253
CrystalLLM-no-sg,formula_Ce3Tl2In_gen_11879_relaxed__1_relaxed.cif,0.00030047446,-1.4519596094154483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Tl2In_gen_11879_relaxed__1_relaxed.cif,-0.20644125,Ce3Tl2In_gen_11879_relaxed__1,8.0,2.0
CrystalLLM-no-sg,formula_Cd3Ni_gen_1488_relaxed__1_relaxed.cif,-0.0009014718,-2.130061824655129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3Ni_gen_1488_relaxed__1_relaxed.cif,0.01381889,Cd3Ni_gen_1488_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Cd7Ag5_gen_4494_relaxed__1_relaxed.cif,-0.0009201728,-0.9509260746523636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd7Ag5_gen_4494_relaxed__1_relaxed.cif,0.019331649,Cd7Ag5_gen_4494_relaxed__1,9.285714285714286,3.3685217493004562
CrystalLLM-no-sg,formula_CeDy4Er3Te8_gen_9413_relaxed__1_relaxed.cif,1.0005239,-7.40394987933917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDy4Er3Te8_gen_9413_relaxed__1_relaxed.cif,-1.6343372,CeDy4Er3Te8_gen_9413_relaxed__1,4.3076923076923075,1.1357556200179542
CrystalLLM-no-sg,formula_CdPt2_gen_11123_relaxed__1_relaxed.cif,-0.0005399361,-6.242096252698878e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdPt2_gen_11123_relaxed__1_relaxed.cif,-0.21157143,CdPt2_gen_11123_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeAl5Fe_gen_2523_relaxed__1_relaxed.cif,-0.00012405217,-3.907181967506357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAl5Fe_gen_2523_relaxed__1_relaxed.cif,-0.39204687,CeAl5Fe_gen_2523_relaxed__1,6.571428571428571,3.3319725113401715
CrystalLLM-no-sg,formula_CaZnPdO4_gen_4033_relaxed__1_relaxed.cif,0.4011411,-1.5672360987341162e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaZnPdO4_gen_4033_relaxed__1_relaxed.cif,-1.7962687,CaZnPdO4_gen_4033_relaxed__1,3.4285714285714284,2.060315014550851
CrystalLLM-no-sg,formula_Ce5P4_gen_3404_relaxed__1_relaxed.cif,-0.0005149469,-1.1061413422984441e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5P4_gen_3404_relaxed__1_relaxed.cif,-0.93968904,Ce5P4_gen_3404_relaxed__1,6.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_CaAl4_gen_8503_relaxed__1_relaxed.cif,-0.0012620911,-1.6128493573151706e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAl4_gen_8503_relaxed__1_relaxed.cif,-0.2543382,CaAl4_gen_8503_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ca2PIr2_gen_9344_relaxed__1_relaxed.cif,-0.0017873049,-2.338421125064227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2PIr2_gen_9344_relaxed__1_relaxed.cif,-0.7821282,Ca2PIr2_gen_9344_relaxed__1,6.4,1.9595917942265426
CrystalLLM-no-sg,formula_Ca7I13_gen_10090_relaxed__1_relaxed.cif,1.0001981,-1.725434011733548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca7I13_gen_10090_relaxed__1_relaxed.cif,-0.66957974,Ca7I13_gen_10090_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ca3(TlAg2)2_gen_10476_relaxed__1_relaxed.cif,-0.0012579709,-0.716122479718601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3(TlAg2)2_gen_10476_relaxed__1_relaxed.cif,-0.31251603,Ca3(TlAg2)2_gen_10476_relaxed__1,6.125,2.0879116360612584
CrystalLLM-no-sg,formula_Ce(Ga3Ir2)2_gen_6384_relaxed__1_relaxed.cif,-0.0003179349,-1.7538720640928611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce(Ga3Ir2)2_gen_6384_relaxed__1_relaxed.cif,-0.3762207,Ce(Ga3Ir2)2_gen_6384_relaxed__1,6.666666666666667,0.7888106377466154
CrystalLLM-no-sg,formula_Ca2V3Cr3O12_gen_8356_relaxed__1_relaxed.cif,0.99871063,-0.1500630851761937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2V3Cr3O12_gen_8356_relaxed__1_relaxed.cif,-2.581003,Ca2V3Cr3O12_gen_8356_relaxed__1,3.35,1.525614630239236
CrystalLLM-no-sg,formula_Co(CuBr2)2_gen_7556_relaxed__1_relaxed.cif,0.01395005,-0.1080271446679127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co(CuBr2)2_gen_7556_relaxed__1_relaxed.cif,-0.42771658,Co(CuBr2)2_gen_7556_relaxed__1,3.142857142857143,0.6388765649999398
CrystalLLM-no-sg,formula_Ce2PrZrN4_gen_11736_relaxed__1_relaxed.cif,0.00010777265,-8.420326871275606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2PrZrN4_gen_11736_relaxed__1_relaxed.cif,-0.80201447,Ce2PrZrN4_gen_11736_relaxed__1,4.5,0.5
CrystalLLM-no-sg,formula_Ca3InH_gen_4006_relaxed__1_relaxed.cif,-0.002667196,1.3173884120075516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3InH_gen_4006_relaxed__1_relaxed.cif,-0.44747812,Ca3InH_gen_4006_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Cs2K3Na7_gen_5152_relaxed__1_relaxed.cif,0.0039082244,-0.0719046017264275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2K3Na7_gen_5152_relaxed__1_relaxed.cif,0.03695877,Cs2K3Na7_gen_5152_relaxed__1,5.75,2.7726341266023544
CrystalLLM-no-sg,formula_Cs(SrBi)2_gen_7626_relaxed__1_relaxed.cif,0.0010575019,5.0469788111332654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(SrBi)2_gen_7626_relaxed__1_relaxed.cif,-0.4977517,Cs(SrBi)2_gen_7626_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_Ce3Se_gen_5226_relaxed__1_relaxed.cif,-0.0007677227,2.8199000405747373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Se_gen_5226_relaxed__1_relaxed.cif,-0.6766741,Ce3Se_gen_5226_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cd2Cu3Au5_gen_7234_relaxed__1_relaxed.cif,-0.0015727989,-1.4589036423363009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Cu3Au5_gen_7234_relaxed__1_relaxed.cif,0.0049607605,Cd2Cu3Au5_gen_7234_relaxed__1,4.8,2.821347195933177
CrystalLLM-no-sg,formula_Ce8Os3_gen_3397_relaxed__1_relaxed.cif,-0.0010496639,-0.6677485924608086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce8Os3_gen_3397_relaxed__1_relaxed.cif,-0.10887487,Ce8Os3_gen_3397_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_CeTa4Ga2MoC6_gen_1758_relaxed__1_relaxed.cif,-5.3476542e-05,-2.6102947209310026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTa4Ga2MoC6_gen_1758_relaxed__1_relaxed.cif,-0.67159843,CeTa4Ga2MoC6_gen_1758_relaxed__1,4.333333333333333,0.9428090415820632
CrystalLLM-no-sg,formula_CdAg2Pt_gen_8159_relaxed__1_relaxed.cif,-0.0005034059,-1.0871077396188065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdAg2Pt_gen_8159_relaxed__1_relaxed.cif,-0.028094143,CdAg2Pt_gen_8159_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_CaAsHRh2_gen_4568_relaxed__1_relaxed.cif,-3.263727e-05,-1.4435267635214752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAsHRh2_gen_4568_relaxed__1_relaxed.cif,-0.5073161,CaAsHRh2_gen_4568_relaxed__1,6.2,5.5641710972974225
CrystalLLM-no-sg,formula_Ce2Mn3Os_gen_10214_relaxed__1_relaxed.cif,-0.0020009354,-8.344982622012324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Mn3Os_gen_10214_relaxed__1_relaxed.cif,-0.11730987,Ce2Mn3Os_gen_10214_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_CrF7_gen_5886_relaxed__1_relaxed.cif,0.99516094,-0.7854056977204362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrF7_gen_5886_relaxed__1_relaxed.cif,-1.7786319,CrF7_gen_5886_relaxed__1,1.5,1.3228756555322954
CrystalLLM-no-sg,formula_Ce3SmAs4_gen_11205_relaxed__1_relaxed.cif,-0.0012988709,-1.5156871630678894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3SmAs4_gen_11205_relaxed__1_relaxed.cif,-1.126115,Ce3SmAs4_gen_11205_relaxed__1,6.8,1.9899748742132402
CrystalLLM-no-sg,formula_Ce2HgI9_gen_1817_relaxed__1_relaxed.cif,0.99749684,-0.0249328455384934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2HgI9_gen_1817_relaxed__1_relaxed.cif,-1.49492,Ce2HgI9_gen_1817_relaxed__1,4.6,5.370288632839022
CrystalLLM-no-sg,formula_CaPr2Ru_gen_8504_relaxed__1_relaxed.cif,-0.0015463829,-4.692471305638637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPr2Ru_gen_8504_relaxed__1_relaxed.cif,-0.10617395,CaPr2Ru_gen_8504_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_CeSi2Ir_gen_8824_relaxed__1_relaxed.cif,0.0003347844,-4.501820177668009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSi2Ir_gen_8824_relaxed__1_relaxed.cif,-0.94774747,CeSi2Ir_gen_8824_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_CeAgS2_gen_9146_relaxed__1_relaxed.cif,0.99865675,-0.8170745915158342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAgS2_gen_9146_relaxed__1_relaxed.cif,-1.4759957,CeAgS2_gen_9146_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Cs2LaDySe4_gen_3137_relaxed__1_relaxed.cif,0.99830437,-2.4705494903205192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2LaDySe4_gen_3137_relaxed__1_relaxed.cif,-1.894627,Cs2LaDySe4_gen_3137_relaxed__1,5.0,2.23606797749979
CrystalLLM-no-sg,formula_Ca2MgSb2Ru2ClO12_gen_8710_relaxed__1_relaxed.cif,0.0011424236,-0.414266042640363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2MgSb2Ru2ClO12_gen_8710_relaxed__1_relaxed.cif,-1.8837061,Ca2MgSb2Ru2ClO12_gen_8710_relaxed__1,2.0,1.5430334996209192
CrystalLLM-no-sg,formula_CeSmTlN2_gen_8830_relaxed__1_relaxed.cif,-0.0010171607,-8.887965584000028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmTlN2_gen_8830_relaxed__1_relaxed.cif,-0.25661272,CeSmTlN2_gen_8830_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_CaNd2HfP4_gen_1028_relaxed__1_relaxed.cif,0.00057962537,-2.576024051736752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNd2HfP4_gen_1028_relaxed__1_relaxed.cif,-1.1128049,CaNd2HfP4_gen_1028_relaxed__1,4.0,3.3541019662496847
CrystalLLM-no-sg,formula_Cs2K_gen_7044_relaxed__1_relaxed.cif,-0.0025113225,-0.0028196478725519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2K_gen_7044_relaxed__1_relaxed.cif,0.06408304,Cs2K_gen_7044_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_CeDyTi_gen_697_relaxed__1_relaxed.cif,-0.0011398159,-1.994319487714518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDyTi_gen_697_relaxed__1_relaxed.cif,0.011711746,CeDyTi_gen_697_relaxed__1,6.5,1.6583123951777
CrystalLLM-no-sg,formula_Co2B_gen_6710_relaxed__1_relaxed.cif,-0.0017465167,-5.602556285119496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2B_gen_6710_relaxed__1_relaxed.cif,0.10040155,Co2B_gen_6710_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_CeGa5Au_gen_7316_relaxed__1_relaxed.cif,-0.000100292265,-5.468835566383039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGa5Au_gen_7316_relaxed__1_relaxed.cif,-0.4610582,CeGa5Au_gen_7316_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_CaDy3(ErS2)4_gen_463_relaxed__1_relaxed.cif,0.99943316,-0.3873985039891427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaDy3(ErS2)4_gen_463_relaxed__1_relaxed.cif,-2.350785,CaDy3(ErS2)4_gen_463_relaxed__1,4.714285714285714,0.7953949089757174
CrystalLLM-no-sg,formula_CeGeAu_gen_5601_relaxed__1_relaxed.cif,0.0010197945,-0.3254812027317271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGeAu_gen_5601_relaxed__1_relaxed.cif,-0.7325059,CeGeAu_gen_5601_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ce2(PrTl)3_gen_7526_relaxed__1_relaxed.cif,-0.0001792796,-6.87689757838286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2(PrTl)3_gen_7526_relaxed__1_relaxed.cif,-0.2086322,Ce2(PrTl)3_gen_7526_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce2Dy5PdS8_gen_4252_relaxed__1_relaxed.cif,0.9992285,-0.939957452060224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Dy5PdS8_gen_4252_relaxed__1_relaxed.cif,-2.198224,Ce2Dy5PdS8_gen_4252_relaxed__1,3.8666666666666667,1.4544949486180951
CrystalLLM-no-sg,formula_CdPd3_gen_7460_relaxed__1_relaxed.cif,0.00016987696,6.19897462129927e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdPd3_gen_7460_relaxed__1_relaxed.cif,-0.2945555,CdPd3_gen_7460_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs2Cu2Ag2Br9_gen_11062_relaxed__1_relaxed.cif,0.9989071,-1.5737511748986523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2Cu2Ag2Br9_gen_11062_relaxed__1_relaxed.cif,-1.0816718,Cs2Cu2Ag2Br9_gen_11062_relaxed__1,2.4444444444444446,1.8921540406584891
CrystalLLM-no-sg,formula_Ce2TmIn_gen_11128_relaxed__1_relaxed.cif,-0.0003768988,-0.9448690652006422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2TmIn_gen_11128_relaxed__1_relaxed.cif,-0.1847074,Ce2TmIn_gen_11128_relaxed__1,5.5,4.5
CrystalLLM-no-sg,formula_CaScHg2_gen_1083_relaxed__1_relaxed.cif,-0.000983376,-5.524324940345812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaScHg2_gen_1083_relaxed__1_relaxed.cif,-0.46714845,CaScHg2_gen_1083_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_CaNbSi_gen_533_relaxed__1_relaxed.cif,0.00013821572,-1.2503926224648554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNbSi_gen_533_relaxed__1_relaxed.cif,-0.5077578,CaNbSi_gen_533_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_CeNd2Ho_gen_2144_relaxed__1_relaxed.cif,-0.00028696284,-4.1308586970148256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeNd2Ho_gen_2144_relaxed__1_relaxed.cif,0.109704405,CeNd2Ho_gen_2144_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cd2In8Hg5Bi3_gen_9655_relaxed__1_relaxed.cif,-0.0015437081,-0.5835982354720054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2In8Hg5Bi3_gen_9655_relaxed__1_relaxed.cif,-0.013967276,Cd2In8Hg5Bi3_gen_9655_relaxed__1,6.666666666666667,1.9206480387850575
CrystalLLM-no-sg,formula_Ce2ZrGe_gen_8685_relaxed__1_relaxed.cif,-0.0006025098,-3.383353385794675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2ZrGe_gen_8685_relaxed__1_relaxed.cif,0.017376319,Ce2ZrGe_gen_8685_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ca5CuNi4_gen_4366_relaxed__1_relaxed.cif,-0.00154984,-0.0324424907137685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca5CuNi4_gen_4366_relaxed__1_relaxed.cif,-0.16811073,Ca5CuNi4_gen_4366_relaxed__1,4.375,2.394655507583502
CrystalLLM-no-sg,formula_Co(MoSe2)2_gen_5100_relaxed__1_relaxed.cif,-0.00022216886,-1.5256608812467278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co(MoSe2)2_gen_5100_relaxed__1_relaxed.cif,-0.68398416,Co(MoSe2)2_gen_5100_relaxed__1,3.5714285714285716,1.2936264483053452
CrystalLLM-no-sg,formula_CaAlGa2Ag_gen_6300_relaxed__1_relaxed.cif,-0.0010958649,-2.066183938814389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAlGa2Ag_gen_6300_relaxed__1_relaxed.cif,-0.010747194,CaAlGa2Ag_gen_6300_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_CaNd(YS2)2_gen_8684_relaxed__1_relaxed.cif,-0.00014319271,-0.0626235818577137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaNd(YS2)2_gen_8684_relaxed__1_relaxed.cif,-2.5138826,CaNd(YS2)2_gen_8684_relaxed__1,3.75,2.1065374432940898
CrystalLLM-no-sg,formula_CeC2_gen_6772_relaxed__1_relaxed.cif,3.04766e-05,-4.450920752948036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeC2_gen_6772_relaxed__1_relaxed.cif,-0.1745521,CeC2_gen_6772_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Cs2HgSe_gen_9822_relaxed__1_relaxed.cif,0.0019462481,6.913664918859493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2HgSe_gen_9822_relaxed__1_relaxed.cif,-0.8905387,Cs2HgSe_gen_9822_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Ce4Ni3Ir_gen_5764_relaxed__1_relaxed.cif,-0.0010901093,-0.0241363689337883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4Ni3Ir_gen_5764_relaxed__1_relaxed.cif,-0.46782446,Ce4Ni3Ir_gen_5764_relaxed__1,7.75,0.82915619758885
CrystalLLM-no-sg,formula_CaAl2TeO8_gen_7885_relaxed__1_relaxed.cif,0.9972248,-3.349131376400038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAl2TeO8_gen_7885_relaxed__1_relaxed.cif,-2.0472748,CaAl2TeO8_gen_7885_relaxed__1,2.8333333333333335,1.674979270186815
CrystalLLM-no-sg,formula_Ce4PrHo3S8_gen_1647_relaxed__1_relaxed.cif,-0.00062873214,-1.4944356930136893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4PrHo3S8_gen_1647_relaxed__1_relaxed.cif,-2.0736828,Ce4PrHo3S8_gen_1647_relaxed__1,4.235294117647059,0.9411764705882353
CrystalLLM-no-sg,formula_Cs(InBr2)2_gen_743_relaxed__1_relaxed.cif,0.99792624,-0.4581562914920346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(InBr2)2_gen_743_relaxed__1_relaxed.cif,-1.1907698,Cs(InBr2)2_gen_743_relaxed__1,2.7142857142857144,1.4846149779161806
CrystalLLM-no-sg,formula_Ce7CoRh2_gen_7035_relaxed__1_relaxed.cif,-0.001561448,-1.1321417159517582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce7CoRh2_gen_7035_relaxed__1_relaxed.cif,-0.34982586,Ce7CoRh2_gen_7035_relaxed__1,5.222222222222222,2.1487866228681907
CrystalLLM-no-sg,formula_CePr2Ag_gen_8795_relaxed__1_relaxed.cif,-0.0006712228,-2.5722241814837283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePr2Ag_gen_8795_relaxed__1_relaxed.cif,0.43644497,CePr2Ag_gen_8795_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_CaAsPd_gen_1487_relaxed__1_relaxed.cif,0.0005718544,-1.4340988847114762e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAsPd_gen_1487_relaxed__1_relaxed.cif,-0.9842061,CaAsPd_gen_1487_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ce3In3Ge2Ir_gen_6087_relaxed__1_relaxed.cif,0.00083199516,3.691847027817993e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3In3Ge2Ir_gen_6087_relaxed__1_relaxed.cif,-0.62536436,Ce3In3Ge2Ir_gen_6087_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_CaTlAgCl5_gen_7090_relaxed__1_relaxed.cif,0.00045407563,-4.281143828640287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTlAgCl5_gen_7090_relaxed__1_relaxed.cif,-1.0493898,CaTlAgCl5_gen_7090_relaxed__1,4.363636363636363,2.2268088570756164
CrystalLLM-no-sg,formula_Ce2Al2Ga3_gen_3074_relaxed__1_relaxed.cif,0.0003039837,-1.63242495657756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Al2Ga3_gen_3074_relaxed__1_relaxed.cif,-0.5030507,Ce2Al2Ga3_gen_3074_relaxed__1,3.7142857142857144,2.3123448651769496
CrystalLLM-no-sg,formula_CaMnSi2Ni_gen_8364_relaxed__1_relaxed.cif,-0.0014683008,-2.137339077690914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaMnSi2Ni_gen_8364_relaxed__1_relaxed.cif,-0.46080276,CaMnSi2Ni_gen_8364_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Ce3Mg_gen_4624_relaxed__1_relaxed.cif,7.805601e-05,-4.928427205429444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Mg_gen_4624_relaxed__1_relaxed.cif,0.13468298,Ce3Mg_gen_4624_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeHoSiTe_gen_5654_relaxed__1_relaxed.cif,-0.00081608444,-0.0327854157603986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeHoSiTe_gen_5654_relaxed__1_relaxed.cif,-1.165334,CeHoSiTe_gen_5654_relaxed__1,5.25,1.299038105676658
CrystalLLM-no-sg,formula_CeScZnIn_gen_4867_relaxed__1_relaxed.cif,-0.00030145422,-1.8133363856907363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeScZnIn_gen_4867_relaxed__1_relaxed.cif,-0.24993126,CeScZnIn_gen_4867_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_CeSmDy2_gen_706_relaxed__1_relaxed.cif,-0.0009600483,-2.112387664520094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmDy2_gen_706_relaxed__1_relaxed.cif,1.3691485,CeSmDy2_gen_706_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ce4Ta3PdN12_gen_3312_relaxed__1_relaxed.cif,-0.000116184354,-2.810055544705952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce4Ta3PdN12_gen_3312_relaxed__1_relaxed.cif,-1.2317643,Ce4Ta3PdN12_gen_3312_relaxed__1,2.6315789473684212,1.1337189067651587
CrystalLLM-no-sg,formula_Ce12FeCo4Pb_gen_11742_relaxed__1_relaxed.cif,-0.00016646087,-2.614804831926405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce12FeCo4Pb_gen_11742_relaxed__1_relaxed.cif,-0.40024215,Ce12FeCo4Pb_gen_11742_relaxed__1,3.0,1.7728105208558367
CrystalLLM-no-sg,formula_Cs2HgAuCl6_gen_1665_relaxed__1_relaxed.cif,1.0013274,-0.738948179347598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2HgAuCl6_gen_1665_relaxed__1_relaxed.cif,-1.6248666,Cs2HgAuCl6_gen_1665_relaxed__1,3.3333333333333335,3.5901098714230026
CrystalLLM-no-sg,formula_CdSn4Au_gen_6370_relaxed__1_relaxed.cif,0.00051995367,-5.6239699319179855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdSn4Au_gen_6370_relaxed__1_relaxed.cif,-0.10191889,CdSn4Au_gen_6370_relaxed__1,5.846153846153846,1.8332885058173822
CrystalLLM-no-sg,formula_Ca7Ni3O10_gen_5307_relaxed__1_relaxed.cif,0.9995111,-0.7863790245528008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca7Ni3O10_gen_5307_relaxed__1_relaxed.cif,-2.020008,Ca7Ni3O10_gen_5307_relaxed__1,3.1,1.2206555615733703
CrystalLLM-no-sg,formula_CeCoP3_gen_8917_relaxed__1_relaxed.cif,0.0014224239,-4.822547140321998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeCoP3_gen_8917_relaxed__1_relaxed.cif,-0.93684196,CeCoP3_gen_8917_relaxed__1,4.6,4.409081537009721
CrystalLLM-no-sg,formula_CaCu12_gen_3639_relaxed__1_relaxed.cif,0.0015170835,-2.9855695990185924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCu12_gen_3639_relaxed__1_relaxed.cif,0.5389291,CaCu12_gen_3639_relaxed__1,6.8,6.20966987850401
CrystalLLM-no-sg,formula_CaGa2AgAu4_gen_8034_relaxed__1_relaxed.cif,0.0008561723,-0.7264420230918731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGa2AgAu4_gen_8034_relaxed__1_relaxed.cif,-0.4098367,CaGa2AgAu4_gen_8034_relaxed__1,5.5,4.743416490252569
CrystalLLM-no-sg,formula_CaLaNdEuTa3O13_gen_2290_relaxed__1_relaxed.cif,6.402284e-05,-0.7460728805514898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLaNdEuTa3O13_gen_2290_relaxed__1_relaxed.cif,-3.2630777,CaLaNdEuTa3O13_gen_2290_relaxed__1,2.8125,2.1857135562557137
CrystalLLM-no-sg,formula_CeTm5_gen_319_relaxed__1_relaxed.cif,-0.00077357516,-0.3658724855853026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTm5_gen_319_relaxed__1_relaxed.cif,0.015002534,CeTm5_gen_319_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Cs2K13Rb2Au3_gen_4703_relaxed__1_relaxed.cif,-0.0014737509,-1.2230950594835457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2K13Rb2Au3_gen_4703_relaxed__1_relaxed.cif,-0.2751446,Cs2K13Rb2Au3_gen_4703_relaxed__1,2.888888888888889,1.5947444549341472
CrystalLLM-no-sg,formula_Ca4Hg_gen_7410_relaxed__1_relaxed.cif,-0.0005165376,4.3462563423203184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4Hg_gen_7410_relaxed__1_relaxed.cif,-0.24089542,Ca4Hg_gen_7410_relaxed__1,2.4,1.8547236990991407
CrystalLLM-no-sg,formula_CeFe(NiH4)2_gen_10729_relaxed__1_relaxed.cif,-0.0018916093,-17.38480722554251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeFe(NiH4)2_gen_10729_relaxed__1_relaxed.cif,-0.37287116,CeFe(NiH4)2_gen_10729_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_Ce5SiP2_gen_8822_relaxed__1_relaxed.cif,1.7944723e-05,-4.620156338453771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce5SiP2_gen_8822_relaxed__1_relaxed.cif,-0.9492607,Ce5SiP2_gen_8822_relaxed__1,5.75,2.384848003542364
CrystalLLM-no-sg,formula_Ca6H2N_gen_1108_relaxed__1_relaxed.cif,0.9980122,-13.645616304814128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca6H2N_gen_1108_relaxed__1_relaxed.cif,-0.46966815,Ca6H2N_gen_1108_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Cs2CdHg2_gen_8050_relaxed__1_relaxed.cif,-0.0018576942,-5.348972798480799e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2CdHg2_gen_8050_relaxed__1_relaxed.cif,-0.17315282,Cs2CdHg2_gen_8050_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_Cd2CuPd_gen_1093_relaxed__1_relaxed.cif,-0.0021820776,-0.821890777906451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2CuPd_gen_1093_relaxed__1_relaxed.cif,-0.18857048,Cd2CuPd_gen_1093_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_CdCuPd3_gen_5509_relaxed__1_relaxed.cif,-0.0021555796,-1.6294867377787343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdCuPd3_gen_5509_relaxed__1_relaxed.cif,-0.086474285,CdCuPd3_gen_5509_relaxed__1,6.0,2.756809750418044
CrystalLLM-no-sg,formula_Ca2NdAg3_gen_9151_relaxed__1_relaxed.cif,-0.0009017214,-0.0251713761723601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2NdAg3_gen_9151_relaxed__1_relaxed.cif,-0.3235371,Ca2NdAg3_gen_9151_relaxed__1,7.0,1.5275252316519468
CrystalLLM-no-sg,formula_CeMg2Sc_gen_9276_relaxed__1_relaxed.cif,-0.00061995536,-7.879450088028039e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeMg2Sc_gen_9276_relaxed__1_relaxed.cif,0.015339971,CeMg2Sc_gen_9276_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CaCeBr6_gen_9113_relaxed__1_relaxed.cif,0.99766886,-0.3259983721610898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCeBr6_gen_9113_relaxed__1_relaxed.cif,-2.1984897,CaCeBr6_gen_9113_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_CeAl2Zn3_gen_5303_relaxed__1_relaxed.cif,-0.0022134744,-0.7927217996007058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAl2Zn3_gen_5303_relaxed__1_relaxed.cif,-0.32789385,CeAl2Zn3_gen_5303_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_Cs2KBiCl6_gen_114_relaxed__1_relaxed.cif,1.0007578,-0.1421560289930567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KBiCl6_gen_114_relaxed__1_relaxed.cif,-1.9611306,Cs2KBiCl6_gen_114_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_CrF5_gen_4651_relaxed__1_relaxed.cif,1.0023507,-3.1147645382069737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrF5_gen_4651_relaxed__1_relaxed.cif,-2.850744,CrF5_gen_4651_relaxed__1,2.4615384615384617,1.5499570522776833
CrystalLLM-no-sg,formula_Ca2YZn_gen_10087_relaxed__1_relaxed.cif,-0.0010940507,1.7255311036020355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2YZn_gen_10087_relaxed__1_relaxed.cif,-0.05795048,Ca2YZn_gen_10087_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Ca2LaDy_gen_10147_relaxed__1_relaxed.cif,-0.001012899,-0.0241280449884927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2LaDy_gen_10147_relaxed__1_relaxed.cif,-0.31314015,Ca2LaDy_gen_10147_relaxed__1,4.666666666666667,1.7950549357115015
CrystalLLM-no-sg,formula_Ca2SbI2_gen_10174_relaxed__1_relaxed.cif,1.0022025,-0.5660911735018652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2SbI2_gen_10174_relaxed__1_relaxed.cif,-1.5516025,Ca2SbI2_gen_10174_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Cs2CoNi3F12_gen_8277_relaxed__1_relaxed.cif,0.0014627054,-6.582628068667107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2CoNi3F12_gen_8277_relaxed__1_relaxed.cif,-0.99257994,Cs2CoNi3F12_gen_8277_relaxed__1,3.3333333333333335,2.2852182001336816
CrystalLLM-no-sg,formula_CeZnAgI6_gen_4987_relaxed__1_relaxed.cif,0.15148085,-0.6132830035935514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeZnAgI6_gen_4987_relaxed__1_relaxed.cif,-1.087923,CeZnAgI6_gen_4987_relaxed__1,2.375,1.1110243021644486
CrystalLLM-no-sg,formula_CeAl2HgCl8_gen_7021_relaxed__1_relaxed.cif,1.0020052,-0.055320371474915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeAl2HgCl8_gen_7021_relaxed__1_relaxed.cif,-2.0612388,CeAl2HgCl8_gen_7021_relaxed__1,1.5,0.7637626158259734
CrystalLLM-no-sg,formula_Ce2PrNbN5_gen_10998_relaxed__1_relaxed.cif,0.00026807562,-2.205243255106528e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2PrNbN5_gen_10998_relaxed__1_relaxed.cif,-1.4216957,Ce2PrNbN5_gen_10998_relaxed__1,2.888888888888889,2.0245407953653993
CrystalLLM-no-sg,formula_Cs2KSbBr6_gen_3584_relaxed__1_relaxed.cif,1.0007656,-0.0729958457240357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs2KSbBr6_gen_3584_relaxed__1_relaxed.cif,-1.6682541,Cs2KSbBr6_gen_3584_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_Ce2GaOs3_gen_11518_relaxed__1_relaxed.cif,-0.0012506843,-2.489997831789386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2GaOs3_gen_11518_relaxed__1_relaxed.cif,-0.21447337,Ce2GaOs3_gen_11518_relaxed__1,4.666666666666667,2.9249881291307074
CrystalLLM-no-sg,formula_CeTa2(AsN)2_gen_1288_relaxed__1_relaxed.cif,0.99597037,-1.048360330415168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeTa2(AsN)2_gen_1288_relaxed__1_relaxed.cif,-1.1255195,CeTa2(AsN)2_gen_1288_relaxed__1,2.2857142857142856,1.749635530559413
CrystalLLM-no-sg,formula_CeSm(Dy4Er)2_gen_2507_relaxed__1_relaxed.cif,-0.00068242475,-6.998445088876698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSm(Dy4Er)2_gen_2507_relaxed__1_relaxed.cif,0.08239113,CeSm(Dy4Er)2_gen_2507_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_Cd5In2Hg11Pb2_gen_7259_relaxed__1_relaxed.cif,-0.0008125417,-0.0244433351586443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd5In2Hg11Pb2_gen_7259_relaxed__1_relaxed.cif,-0.046169594,Cd5In2Hg11Pb2_gen_7259_relaxed__1,6.384615384615385,1.5461347109416754
CrystalLLM-no-sg,formula_Cd7Hg13_gen_4260_relaxed__1_relaxed.cif,-0.001675427,-0.9656931614233434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd7Hg13_gen_4260_relaxed__1_relaxed.cif,-0.027015403,Cd7Hg13_gen_4260_relaxed__1,5.142857142857143,0.832993127835043
CrystalLLM-no-sg,formula_CdPt5_gen_7760_relaxed__1_relaxed.cif,-0.0006534718,-1.333562752751568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CdPt5_gen_7760_relaxed__1_relaxed.cif,-0.10041499,CdPt5_gen_7760_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_CePr2(GaPd3)2_gen_3236_relaxed__1_relaxed.cif,-9.811297e-05,-0.7739887864545725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CePr2(GaPd3)2_gen_3236_relaxed__1_relaxed.cif,-0.8078612,CePr2(GaPd3)2_gen_3236_relaxed__1,4.909090909090909,4.541816726107926
CrystalLLM-no-sg,formula_CrIr2Os2Ru2Rh7_gen_457_relaxed__1_relaxed.cif,-0.0014587939,-2.1063191040030182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CrIr2Os2Ru2Rh7_gen_457_relaxed__1_relaxed.cif,-0.02271913,CrIr2Os2Ru2Rh7_gen_457_relaxed__1,10.333333333333334,1.247219128924647
CrystalLLM-no-sg,formula_Cd2Sn2Pb_gen_1979_relaxed__1_relaxed.cif,-0.0008448735,-0.6987646207970994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2Sn2Pb_gen_1979_relaxed__1_relaxed.cif,-0.015078992,Cd2Sn2Pb_gen_1979_relaxed__1,7.6,5.388877434122992
CrystalLLM-no-sg,formula_CaPrHg2_gen_2627_relaxed__1_relaxed.cif,-0.0013911091,-1.1515358926278709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaPrHg2_gen_2627_relaxed__1_relaxed.cif,-0.5358341,CaPrHg2_gen_2627_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Co13B7_gen_11968_relaxed__1_relaxed.cif,-0.0014922321,-1.884517339302781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co13B7_gen_11968_relaxed__1_relaxed.cif,-0.021881863,Co13B7_gen_11968_relaxed__1,3.1875,1.9435389756832766
CrystalLLM-no-sg,formula_Ce2GaCu4Ge3_gen_8427_relaxed__1_relaxed.cif,-0.0009894148,-1.9335286685663984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2GaCu4Ge3_gen_8427_relaxed__1_relaxed.cif,-0.19441226,Ce2GaCu4Ge3_gen_8427_relaxed__1,6.444444444444445,4.57313680605704
CrystalLLM-no-sg,formula_Cd7Ga5_gen_4666_relaxed__1_relaxed.cif,-0.00077245757,-1.276012489883667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd7Ga5_gen_4666_relaxed__1_relaxed.cif,0.010457009,Cd7Ga5_gen_4666_relaxed__1,4.909090909090909,1.2398346997259868
CrystalLLM-no-sg,formula_Co2Ni_gen_971_relaxed__1_relaxed.cif,-0.0011742637,-1.2942287912913506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co2Ni_gen_971_relaxed__1_relaxed.cif,0.0026068687,Co2Ni_gen_971_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeGa2RuPt_gen_11539_relaxed__1_relaxed.cif,0.00064216927,-3.598523317676419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeGa2RuPt_gen_11539_relaxed__1_relaxed.cif,-0.15248895,CeGa2RuPt_gen_11539_relaxed__1,3.2,2.0396078054371136
CrystalLLM-no-sg,formula_Cd3Hg3Pb5_gen_7676_relaxed__1_relaxed.cif,-0.0015180111,-0.5526381807468297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd3Hg3Pb5_gen_7676_relaxed__1_relaxed.cif,-0.036915824,Cd3Hg3Pb5_gen_7676_relaxed__1,10.666666666666666,2.0548046676563256
CrystalLLM-no-sg,formula_CaLa2Y_gen_4819_relaxed__1_relaxed.cif,-0.001661446,-3.727124693711702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaLa2Y_gen_4819_relaxed__1_relaxed.cif,0.021195918,CaLa2Y_gen_4819_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_CeDy8_gen_4962_relaxed__1_relaxed.cif,-0.00063889474,-1.4274908619568984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeDy8_gen_4962_relaxed__1_relaxed.cif,0.18497351,CeDy8_gen_4962_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_CaTbCu_gen_8363_relaxed__1_relaxed.cif,-0.0012875572,-4.071176138525074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaTbCu_gen_8363_relaxed__1_relaxed.cif,-0.12472175,CaTbCu_gen_8363_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Ce2Ge_gen_569_relaxed__1_relaxed.cif,-0.00024419278,-6.631380546646676e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Ge_gen_569_relaxed__1_relaxed.cif,-0.54525465,Ce2Ge_gen_569_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Ce3Pr2DyBi6_gen_770_relaxed__1_relaxed.cif,-0.0012044348,-1.7933194481361057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce3Pr2DyBi6_gen_770_relaxed__1_relaxed.cif,-0.38670218,Ce3Pr2DyBi6_gen_770_relaxed__1,3.0,1.9215378456610457
CrystalLLM-no-sg,formula_CaOsO4_gen_10263_relaxed__1_relaxed.cif,-0.0033153072,-3.590760423757628e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaOsO4_gen_10263_relaxed__1_relaxed.cif,-2.2090814,CaOsO4_gen_10263_relaxed__1,2.6666666666666665,1.7950549357115013
CrystalLLM-no-sg,formula_CaGa2F6_gen_8279_relaxed__1_relaxed.cif,1.0001744,-3.392765680067053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGa2F6_gen_8279_relaxed__1_relaxed.cif,-3.0418966,CaGa2F6_gen_8279_relaxed__1,6.222222222222222,5.202088849208723
CrystalLLM-no-sg,formula_CaAl2Ag_gen_5368_relaxed__1_relaxed.cif,-0.00038021803,-2.109901977373778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaAl2Ag_gen_5368_relaxed__1_relaxed.cif,-0.21177602,CaAl2Ag_gen_5368_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ca4AsBr2N_gen_4929_relaxed__1_relaxed.cif,0.00038413703,-3.702767697466308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca4AsBr2N_gen_4929_relaxed__1_relaxed.cif,-1.3780345,Ca4AsBr2N_gen_4929_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_CaEu2Mg_gen_6404_relaxed__1_relaxed.cif,-0.0013023913,-0.0459128587892183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaEu2Mg_gen_6404_relaxed__1_relaxed.cif,-0.027301311,CaEu2Mg_gen_6404_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Ce2Si3Ni_gen_2294_relaxed__1_relaxed.cif,-0.00029584765,-1.1747756530365181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Si3Ni_gen_2294_relaxed__1_relaxed.cif,-0.78925836,Ce2Si3Ni_gen_2294_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Ca3NbV3O13_gen_4954_relaxed__1_relaxed.cif,0.9990231,-0.2450952531829787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca3NbV3O13_gen_4954_relaxed__1_relaxed.cif,-2.7452424,Ca3NbV3O13_gen_4954_relaxed__1,2.4210526315789473,1.4259175983309542
CrystalLLM-no-sg,formula_Co5Pt3Rh2_gen_10730_relaxed__1_relaxed.cif,-0.0009869114,-4.525149500099819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Co5Pt3Rh2_gen_10730_relaxed__1_relaxed.cif,0.3312922,Co5Pt3Rh2_gen_10730_relaxed__1,7.75,3.344772040064913
CrystalLLM-no-sg,formula_CeSmRuI_gen_6355_relaxed__1_relaxed.cif,-6.723404e-05,-2.6303964778839166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CeSmRuI_gen_6355_relaxed__1_relaxed.cif,-0.64990026,CeSmRuI_gen_6355_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_CaGePPt3_gen_268_relaxed__1_relaxed.cif,-0.00021159276,-2.9370587195920748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaGePPt3_gen_268_relaxed__1_relaxed.cif,-0.7667366,CaGePPt3_gen_268_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Cd(GaNi)2_gen_6137_relaxed__1_relaxed.cif,-0.002028495,-0.8908177770103195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd(GaNi)2_gen_6137_relaxed__1_relaxed.cif,-0.17718543,Cd(GaNi)2_gen_6137_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Cs(SnBi)2_gen_1853_relaxed__1_relaxed.cif,-0.00041521713,-8.694307714418483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cs(SnBi)2_gen_1853_relaxed__1_relaxed.cif,-0.26659933,Cs(SnBi)2_gen_1853_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_CaHoTlCd_gen_2511_relaxed__1_relaxed.cif,-0.0014436282,-2.038210584902162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaHoTlCd_gen_2511_relaxed__1_relaxed.cif,-0.17032298,CaHoTlCd_gen_2511_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Ce(BeIr)2_gen_11885_relaxed__1_relaxed.cif,-0.00053854287,-0.6283052631171585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce(BeIr)2_gen_11885_relaxed__1_relaxed.cif,-0.68251646,Ce(BeIr)2_gen_11885_relaxed__1,6.4,4.8
CrystalLLM-no-sg,formula_Ce2Ti3CoNiN9_gen_2801_relaxed__1_relaxed.cif,-0.00026721135,-1.6984355770042576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ce2Ti3CoNiN9_gen_2801_relaxed__1_relaxed.cif,-0.83581567,Ce2Ti3CoNiN9_gen_2801_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_CoSn_gen_8730_relaxed__1_relaxed.cif,0.00081821904,4.07989388032776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CoSn_gen_8730_relaxed__1_relaxed.cif,-0.019810379,CoSn_gen_8730_relaxed__1,8.0,1.0
CrystalLLM-no-sg,formula_Ca2Tb3(PrTe4)2_gen_5754_relaxed__1_relaxed.cif,-0.00057236105,-1.6541235492636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Tb3(PrTe4)2_gen_5754_relaxed__1_relaxed.cif,-1.1896431,Ca2Tb3(PrTe4)2_gen_5754_relaxed__1,2.4615384615384617,1.2779421327566267
CrystalLLM-no-sg,formula_Ca2Mg3Pd2Pb5_gen_7356_relaxed__1_relaxed.cif,-0.0016278774,-1.0134028633826042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Ca2Mg3Pd2Pb5_gen_7356_relaxed__1_relaxed.cif,-0.44562048,Ca2Mg3Pd2Pb5_gen_7356_relaxed__1,5.777777777777778,2.096440251568134
CrystalLLM-no-sg,formula_Cd2In2Ir_gen_5470_relaxed__1_relaxed.cif,-0.00092742965,-2.681319288953958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_Cd2In2Ir_gen_5470_relaxed__1_relaxed.cif,0.27752137,Cd2In2Ir_gen_5470_relaxed__1,3.6,2.5768197453450252
CrystalLLM-no-sg,formula_CaCdSeO_gen_2005_relaxed__1_relaxed.cif,1.0000676,-0.0540978849499431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu0_part1/formula_CaCdSeO_gen_2005_relaxed__1_relaxed.cif,-1.5963771,CaCdSeO_gen_2005_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_SmHo3Pt_gen_140_relaxed__1_relaxed.cif,-0.0010466017,-0.8968803983661451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmHo3Pt_gen_140_relaxed__1_relaxed.cif,-0.8656138,SmHo3Pt_gen_140_relaxed__1,4.0,1.9148542155126762
CrystalLLM-no-sg,formula_Sr2Dy(WO4)3_gen_6876_relaxed__1_relaxed.cif,0.000871636,-10.735019264207493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Dy(WO4)3_gen_6876_relaxed__1_relaxed.cif,-2.490351,Sr2Dy(WO4)3_gen_6876_relaxed__1,3.5,2.29128784747792
CrystalLLM-no-sg,formula_Sr2TbCeAs4_gen_8737_relaxed__1_relaxed.cif,-0.0021775067,-3.0083931256179115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2TbCeAs4_gen_8737_relaxed__1_relaxed.cif,-0.6550857,Sr2TbCeAs4_gen_8737_relaxed__1,4.5,2.0615528128088303
CrystalLLM-no-sg,formula_ScBePd2_gen_9736_relaxed__1_relaxed.cif,-0.00049384683,-1.4925072402200594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScBePd2_gen_9736_relaxed__1_relaxed.cif,-0.76583886,ScBePd2_gen_9736_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_SmHoCdGa_gen_7391_relaxed__1_relaxed.cif,-0.001043275,-2.2046884394274926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmHoCdGa_gen_7391_relaxed__1_relaxed.cif,0.48554298,SmHoCdGa_gen_7391_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr3AsBr3_gen_11301_relaxed__1_relaxed.cif,0.99857116,6.866894386007005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3AsBr3_gen_11301_relaxed__1_relaxed.cif,-2.0388253,Sr3AsBr3_gen_11301_relaxed__1,5.142857142857143,0.989743318610787
CrystalLLM-no-sg,formula_SrPrTlHg_gen_9969_relaxed__1_relaxed.cif,-0.000537999,-1.345647162681195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPrTlHg_gen_9969_relaxed__1_relaxed.cif,-0.4330769,SrPrTlHg_gen_9969_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrNbO4_gen_784_relaxed__1_relaxed.cif,0.0011267215,-7.25346573932219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrNbO4_gen_784_relaxed__1_relaxed.cif,-2.8041093,SrNbO4_gen_784_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-no-sg,formula_Sm2Y8In_gen_7019_relaxed__1_relaxed.cif,-0.00028831884,-1.8156927877607127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Y8In_gen_7019_relaxed__1_relaxed.cif,0.21317515,Sm2Y8In_gen_7019_relaxed__1,4.888888888888889,3.1071403231354586
CrystalLLM-no-sg,formula_Sm3Zn4Ga3_gen_1466_relaxed__1_relaxed.cif,-0.00070622936,-1.10839915335246e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Zn4Ga3_gen_1466_relaxed__1_relaxed.cif,-0.40198594,Sm3Zn4Ga3_gen_1466_relaxed__1,7.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_SeBr_gen_10106_relaxed__1_relaxed.cif,-0.00036914647,-0.0341111111103928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SeBr_gen_10106_relaxed__1_relaxed.cif,-0.019261867,SeBr_gen_10106_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_SrGa2Pd_gen_15_relaxed__1_relaxed.cif,-0.00092410296,-1.5011712139366309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGa2Pd_gen_15_relaxed__1_relaxed.cif,-0.6371501,SrGa2Pd_gen_15_relaxed__1,6.0,3.4641016151377544
CrystalLLM-no-sg,formula_ScRh2_gen_10487_relaxed__1_relaxed.cif,-0.0016838238,-1.3515931765834962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScRh2_gen_10487_relaxed__1_relaxed.cif,-0.8048167,ScRh2_gen_10487_relaxed__1,11.333333333333334,0.9428090415820632
CrystalLLM-no-sg,formula_SrCu8_gen_8004_relaxed__1_relaxed.cif,0.0008632988,-1.4758489437329356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCu8_gen_8004_relaxed__1_relaxed.cif,-0.015658438,SrCu8_gen_8004_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_SrCa2SmHg4_gen_2928_relaxed__1_relaxed.cif,-0.0016210116,-0.3858959147153284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa2SmHg4_gen_2928_relaxed__1_relaxed.cif,-0.49814934,SrCa2SmHg4_gen_2928_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_Sr2ScNiGe2_gen_5730_relaxed__1_relaxed.cif,-0.00026709214,-1.3438350359782103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2ScNiGe2_gen_5730_relaxed__1_relaxed.cif,-0.5708198,Sr2ScNiGe2_gen_5730_relaxed__1,3.75,2.0463381929681126
CrystalLLM-no-sg,formula_Sr2Li4MgSn2_gen_11572_relaxed__1_relaxed.cif,-0.0008631572,-3.3540958739428355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Li4MgSn2_gen_11572_relaxed__1_relaxed.cif,-0.11291766,Sr2Li4MgSn2_gen_11572_relaxed__1,7.0,3.968626966596886
CrystalLLM-no-sg,formula_Sr2In4Sn2Au_gen_8184_relaxed__1_relaxed.cif,0.0013607554,-0.685853970139016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2In4Sn2Au_gen_8184_relaxed__1_relaxed.cif,-0.33079997,Sr2In4Sn2Au_gen_8184_relaxed__1,7.0,2.449489742783178
CrystalLLM-no-sg,formula_TaGaMo_gen_2867_relaxed__1_relaxed.cif,0.0017062612,-1.815002255602934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaGaMo_gen_2867_relaxed__1_relaxed.cif,-0.19062579,TaGaMo_gen_2867_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sn3HgBiSb_gen_2232_relaxed__1_relaxed.cif,-0.00035801902,-1.0417429961940985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn3HgBiSb_gen_2232_relaxed__1_relaxed.cif,0.023770973,Sn3HgBiSb_gen_2232_relaxed__1,4.6,1.624807680927192
CrystalLLM-no-sg,formula_Sm2Dy6Ho3Zr_gen_2820_relaxed__1_relaxed.cif,-0.0010991693,-1.327471479579346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Dy6Ho3Zr_gen_2820_relaxed__1_relaxed.cif,0.312943,Sm2Dy6Ho3Zr_gen_2820_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_Sr4PPtCl2_gen_5091_relaxed__1_relaxed.cif,0.00401837,-5.026676204719782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4PPtCl2_gen_5091_relaxed__1_relaxed.cif,-1.670707,Sr4PPtCl2_gen_5091_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_Sr2Li3_gen_1454_relaxed__1_relaxed.cif,-0.002357155,-0.7972491228685262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Li3_gen_1454_relaxed__1_relaxed.cif,-0.066359706,Sr2Li3_gen_1454_relaxed__1,5.2,4.1182520563948
CrystalLLM-no-sg,formula_Sm2Pb5_gen_11984_relaxed__1_relaxed.cif,-0.0010056049,-0.6939678233361224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Pb5_gen_11984_relaxed__1_relaxed.cif,-0.31148517,Sm2Pb5_gen_11984_relaxed__1,6.571428571428571,2.4411439272335804
CrystalLLM-no-sg,formula_SmFe3Cu2_gen_11791_relaxed__1_relaxed.cif,0.0001796633,-4.591339014153773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmFe3Cu2_gen_11791_relaxed__1_relaxed.cif,-0.106999576,SmFe3Cu2_gen_11791_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_ScCdHg2_gen_6265_relaxed__1_relaxed.cif,-0.00132972,-6.06810100237526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCdHg2_gen_6265_relaxed__1_relaxed.cif,-0.277148,ScCdHg2_gen_6265_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TaMo2_gen_6666_relaxed__1_relaxed.cif,0.00021446869,-4.82562487067666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMo2_gen_6666_relaxed__1_relaxed.cif,-0.019383252,TaMo2_gen_6666_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ta3Rh_gen_2123_relaxed__1_relaxed.cif,0.00020330027,-1.94607209316374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta3Rh_gen_2123_relaxed__1_relaxed.cif,-0.053244323,Ta3Rh_gen_2123_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SmDy2_gen_578_relaxed__1_relaxed.cif,-0.00072001293,-0.8298081893579339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy2_gen_578_relaxed__1_relaxed.cif,0.021282434,SmDy2_gen_578_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-no-sg,formula_SrGa2GePt7_gen_8096_relaxed__1_relaxed.cif,-0.00041899085,-6.347898890766898e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGa2GePt7_gen_8096_relaxed__1_relaxed.cif,-0.2643919,SrGa2GePt7_gen_8096_relaxed__1,7.2,0.9797958971132713
CrystalLLM-no-sg,formula_SrCa2Hg_gen_4068_relaxed__1_relaxed.cif,-0.00014204904,-0.1991117480123354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa2Hg_gen_4068_relaxed__1_relaxed.cif,-0.12924036,SrCa2Hg_gen_4068_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_SrLiAg_gen_10686_relaxed__1_relaxed.cif,-0.002639696,-1.4151181275980431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiAg_gen_10686_relaxed__1_relaxed.cif,-0.1661287,SrLiAg_gen_10686_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_SrCdAgAu2_gen_7957_relaxed__1_relaxed.cif,-0.001954317,-1.0263164053352964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCdAgAu2_gen_7957_relaxed__1_relaxed.cif,-0.41568163,SrCdAgAu2_gen_7957_relaxed__1,4.4,2.33238075793812
CrystalLLM-no-sg,formula_Sr3Li9Ca_gen_1692_relaxed__1_relaxed.cif,-0.0034274124,-3.02202469198156e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Li9Ca_gen_1692_relaxed__1_relaxed.cif,0.08469604,Sr3Li9Ca_gen_1692_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_SmAlAu_gen_9941_relaxed__1_relaxed.cif,0.0006068349,-1.9287157964447632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmAlAu_gen_9941_relaxed__1_relaxed.cif,-0.7474046,SmAlAu_gen_9941_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_SrTl2AuBr6_gen_5082_relaxed__1_relaxed.cif,0.9986378,-0.235049535227018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTl2AuBr6_gen_5082_relaxed__1_relaxed.cif,-1.5138723,SrTl2AuBr6_gen_5082_relaxed__1,3.5555555555555554,1.9499920860871383
CrystalLLM-no-sg,formula_Sm4Pt2Cl_gen_3680_relaxed__1_relaxed.cif,-0.00045195594,-2.1077351891370624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Pt2Cl_gen_3680_relaxed__1_relaxed.cif,-1.2678398,Sm4Pt2Cl_gen_3680_relaxed__1,7.428571428571429,2.5555062599997598
CrystalLLM-no-sg,formula_TaCr2_gen_1771_relaxed__1_relaxed.cif,-0.00021393597,1.8609505698889092e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaCr2_gen_1771_relaxed__1_relaxed.cif,0.3370847,TaCr2_gen_1771_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_ScPdF5_gen_2064_relaxed__1_relaxed.cif,0.002172675,-6.768749398824096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScPdF5_gen_2064_relaxed__1_relaxed.cif,-2.6784422,ScPdF5_gen_2064_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_SnAsI7_gen_1398_relaxed__1_relaxed.cif,1.00099,-2.5748433664779635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnAsI7_gen_1398_relaxed__1_relaxed.cif,-0.0019990504,SnAsI7_gen_1398_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sc4Tl7Rh_gen_6196_relaxed__1_relaxed.cif,-0.00086222216,-0.4221742898585761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc4Tl7Rh_gen_6196_relaxed__1_relaxed.cif,-0.31741375,Sc4Tl7Rh_gen_6196_relaxed__1,8.4,0.4898979485566356
CrystalLLM-no-sg,formula_Ta2AlVH_gen_439_relaxed__1_relaxed.cif,0.0011025593,-3.409828966060911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2AlVH_gen_439_relaxed__1_relaxed.cif,-0.084255435,Ta2AlVH_gen_439_relaxed__1,2.6,1.3564659966250538
CrystalLLM-no-sg,formula_Sm3Al2Pd7_gen_4705_relaxed__1_relaxed.cif,-0.00028247014,-2.291635809546867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Al2Pd7_gen_4705_relaxed__1_relaxed.cif,-0.5716279,Sm3Al2Pd7_gen_4705_relaxed__1,6.333333333333333,2.4267032964268394
CrystalLLM-no-sg,formula_Ta2Tl3S6Cl_gen_7705_relaxed__1_relaxed.cif,0.0025011227,-1.4228985335424331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2Tl3S6Cl_gen_7705_relaxed__1_relaxed.cif,-0.7577349,Ta2Tl3S6Cl_gen_7705_relaxed__1,4.2,2.749545416973504
CrystalLLM-no-sg,formula_SmDy_gen_3918_relaxed__1_relaxed.cif,-0.0007776022,-2.045581958375733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy_gen_3918_relaxed__1_relaxed.cif,1.0829449,SmDy_gen_3918_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_TaMn3FeW_gen_6665_relaxed__1_relaxed.cif,-0.0020315126,-3.2683299732811686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMn3FeW_gen_6665_relaxed__1_relaxed.cif,0.10621506,TaMn3FeW_gen_6665_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_ScCrIr2_gen_10079_relaxed__1_relaxed.cif,-0.0009933077,-1.638940026748185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCrIr2_gen_10079_relaxed__1_relaxed.cif,-0.65198654,ScCrIr2_gen_10079_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_ScCo12B6H_gen_1513_relaxed__1_relaxed.cif,-1.417473e-05,-11.690327025989232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCo12B6H_gen_1513_relaxed__1_relaxed.cif,-0.3856585,ScCo12B6H_gen_1513_relaxed__1,4.5,3.5
CrystalLLM-no-sg,formula_SrHo(GaAu)2_gen_1035_relaxed__1_relaxed.cif,-0.0012980029,-2.640570866732966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrHo(GaAu)2_gen_1035_relaxed__1_relaxed.cif,0.11012587,SrHo(GaAu)2_gen_1035_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_Sr3MoN4_gen_4834_relaxed__1_relaxed.cif,0.9992281,-0.4220868970948392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3MoN4_gen_4834_relaxed__1_relaxed.cif,-1.1036245,Sr3MoN4_gen_4834_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Si2B2Os3_gen_3109_relaxed__1_relaxed.cif,0.0009553246,-0.3360224207893905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si2B2Os3_gen_3109_relaxed__1_relaxed.cif,-0.29619196,Si2B2Os3_gen_3109_relaxed__1,4.857142857142857,1.8070158058105026
CrystalLLM-no-sg,formula_Sr3CaN2_gen_2108_relaxed__1_relaxed.cif,-0.0032223687,-7.827211512285003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3CaN2_gen_2108_relaxed__1_relaxed.cif,-0.58746815,Sr3CaN2_gen_2108_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_SnSbCl7_gen_1658_relaxed__1_relaxed.cif,1.0008006,-3.491480433189491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnSbCl7_gen_1658_relaxed__1_relaxed.cif,-1.5711532,SnSbCl7_gen_1658_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Sc5Tl2Co2Cu_gen_3689_relaxed__1_relaxed.cif,-8.3588064e-05,-3.3571642983502707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5Tl2Co2Cu_gen_3689_relaxed__1_relaxed.cif,0.42430505,Sc5Tl2Co2Cu_gen_3689_relaxed__1,3.4,1.624807680927192
CrystalLLM-no-sg,formula_SrCaCl4_gen_7307_relaxed__1_relaxed.cif,0.99884474,-1.243674511324589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaCl4_gen_7307_relaxed__1_relaxed.cif,-2.869235,SrCaCl4_gen_7307_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_SiAg3Te4_gen_11335_relaxed__1_relaxed.cif,0.99872804,-0.6105158284504965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiAg3Te4_gen_11335_relaxed__1_relaxed.cif,-0.14284486,SiAg3Te4_gen_11335_relaxed__1,4.25,2.48746859276655
CrystalLLM-no-sg,formula_SrCdGa2_gen_5055_relaxed__1_relaxed.cif,-0.0011671558,-1.0564446386483606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCdGa2_gen_5055_relaxed__1_relaxed.cif,-0.28253943,SrCdGa2_gen_5055_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sr3Ca(LaTe3)2_gen_11088_relaxed__1_relaxed.cif,-0.00041422248,-1.5836123976170776e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Ca(LaTe3)2_gen_11088_relaxed__1_relaxed.cif,-1.2287549,Sr3Ca(LaTe3)2_gen_11088_relaxed__1,6.666666666666667,0.7453559924999299
CrystalLLM-no-sg,formula_ScBr4_gen_4673_relaxed__1_relaxed.cif,-0.002456881,-3.139196899345812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScBr4_gen_4673_relaxed__1_relaxed.cif,-0.047978267,ScBr4_gen_4673_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sm10Co2Ru3_gen_3542_relaxed__1_relaxed.cif,-0.0015159324,-2.816176273665578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm10Co2Ru3_gen_3542_relaxed__1_relaxed.cif,-0.17977382,Sm10Co2Ru3_gen_3542_relaxed__1,3.6,1.7435595774162698
CrystalLLM-no-sg,formula_Sm3Ag2Hg_gen_5162_relaxed__1_relaxed.cif,0.0009899512,-1.705735148284171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Ag2Hg_gen_5162_relaxed__1_relaxed.cif,-0.25269577,Sm3Ag2Hg_gen_5162_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-no-sg,formula_Ta2Zn_gen_1277_relaxed__1_relaxed.cif,-0.00039625168,-0.2387162773301013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2Zn_gen_1277_relaxed__1_relaxed.cif,0.09246194,Ta2Zn_gen_1277_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SmAgHSe_gen_10624_relaxed__1_relaxed.cif,0.0015378669,-1.5783446963729677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmAgHSe_gen_10624_relaxed__1_relaxed.cif,-0.9875593,SmAgHSe_gen_10624_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_SrMgTl_gen_5020_relaxed__1_relaxed.cif,-0.0024357736,-1.525589110765058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrMgTl_gen_5020_relaxed__1_relaxed.cif,-0.24383003,SrMgTl_gen_5020_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sc6Hg2AsC_gen_1961_relaxed__1_relaxed.cif,-0.001260411,-1.4726765570964615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc6Hg2AsC_gen_1961_relaxed__1_relaxed.cif,-0.43076617,Sc6Hg2AsC_gen_1961_relaxed__1,4.0,1.4907119849998598
CrystalLLM-no-sg,formula_Sm3ErPb2_gen_10309_relaxed__1_relaxed.cif,-0.00018254668,-7.831413071073136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3ErPb2_gen_10309_relaxed__1_relaxed.cif,-0.43360704,Sm3ErPb2_gen_10309_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_SnHgAu4_gen_289_relaxed__1_relaxed.cif,0.0022268519,-1.057537261207759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnHgAu4_gen_289_relaxed__1_relaxed.cif,-0.037470534,SnHgAu4_gen_289_relaxed__1,8.0,1.0
CrystalLLM-no-sg,formula_SrPr3CuAg3S8_gen_2594_relaxed__1_relaxed.cif,0.9995841,-1.9227080247616333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPr3CuAg3S8_gen_2594_relaxed__1_relaxed.cif,-1.0302733,SrPr3CuAg3S8_gen_2594_relaxed__1,2.2,1.5362291495737217
CrystalLLM-no-sg,formula_ScSi2Ir2Pd_gen_1672_relaxed__1_relaxed.cif,0.00011961162,-1.2004185150722446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScSi2Ir2Pd_gen_1672_relaxed__1_relaxed.cif,-0.4613237,ScSi2Ir2Pd_gen_1672_relaxed__1,8.0,2.6186146828319083
CrystalLLM-no-sg,formula_Sr3La5Ga3_gen_2411_relaxed__1_relaxed.cif,-0.00031349808,-0.8125278383386879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3La5Ga3_gen_2411_relaxed__1_relaxed.cif,-0.26862907,Sr3La5Ga3_gen_2411_relaxed__1,4.636363636363637,2.568081253059188
CrystalLLM-no-sg,formula_Sr2Zn2Pd_gen_8455_relaxed__1_relaxed.cif,-0.001437135,-0.8399892352324908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Zn2Pd_gen_8455_relaxed__1_relaxed.cif,-0.46015036,Sr2Zn2Pd_gen_8455_relaxed__1,5.6,1.9595917942265426
CrystalLLM-no-sg,formula_Ta2RhAu_gen_1234_relaxed__1_relaxed.cif,0.00035226718,-2.9290297280691067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2RhAu_gen_1234_relaxed__1_relaxed.cif,-0.094655804,Ta2RhAu_gen_1234_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Sm4OsBr5_gen_9169_relaxed__1_relaxed.cif,0.0012693219,-0.0825755772470598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4OsBr5_gen_9169_relaxed__1_relaxed.cif,-1.4570112,Sm4OsBr5_gen_9169_relaxed__1,3.7777777777777777,1.4740554623801776
CrystalLLM-no-sg,formula_Ta4Mo3_gen_1018_relaxed__1_relaxed.cif,0.0006030053,-3.608039104493365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta4Mo3_gen_1018_relaxed__1_relaxed.cif,-0.04700321,Ta4Mo3_gen_1018_relaxed__1,5.142857142857143,4.823412290324038
CrystalLLM-no-sg,formula_Sm4DyHo2MgTe10_gen_1373_relaxed__1_relaxed.cif,0.9985304,-0.029399947097199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4DyHo2MgTe10_gen_1373_relaxed__1_relaxed.cif,-1.6435585,Sm4DyHo2MgTe10_gen_1373_relaxed__1,5.3,1.1
CrystalLLM-no-sg,formula_SmDy3H8_gen_939_relaxed__1_relaxed.cif,-0.00028485805,-5.945834459041194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy3H8_gen_939_relaxed__1_relaxed.cif,-0.7623508,SmDy3H8_gen_939_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_SrZnCuRh_gen_1068_relaxed__1_relaxed.cif,-0.00044741482,-1.3249263927024555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrZnCuRh_gen_1068_relaxed__1_relaxed.cif,-0.28486997,SrZnCuRh_gen_1068_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_SmVSi_gen_4891_relaxed__1_relaxed.cif,-0.00024561957,-1.686830296761586e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmVSi_gen_4891_relaxed__1_relaxed.cif,-0.5352118,SmVSi_gen_4891_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_SrMgH4_gen_11826_relaxed__1_relaxed.cif,0.9990239,-24.304387223989245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrMgH4_gen_11826_relaxed__1_relaxed.cif,-0.45671064,SrMgH4_gen_11826_relaxed__1,2.5714285714285716,1.8405855323893037
CrystalLLM-no-sg,formula_SrRh3_gen_7135_relaxed__1_relaxed.cif,-0.002828598,-2.587902167893803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrRh3_gen_7135_relaxed__1_relaxed.cif,0.23502392,SrRh3_gen_7135_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sr(Li2Ga)2_gen_3399_relaxed__1_relaxed.cif,-0.0036811084,-3.733688062703468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(Li2Ga)2_gen_3399_relaxed__1_relaxed.cif,-0.24381293,Sr(Li2Ga)2_gen_3399_relaxed__1,4.571428571428571,2.821202522590214
CrystalLLM-no-sg,formula_Sm2Ho5TmTl4_gen_4475_relaxed__1_relaxed.cif,-0.0008315295,-2.260821669630754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Ho5TmTl4_gen_4475_relaxed__1_relaxed.cif,0.022551611,Sm2Ho5TmTl4_gen_4475_relaxed__1,8.666666666666666,3.34995854037363
CrystalLLM-no-sg,formula_Sc4AlGe3_gen_217_relaxed__1_relaxed.cif,-0.0014173388,-3.5666343389785578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc4AlGe3_gen_217_relaxed__1_relaxed.cif,-0.59989554,Sc4AlGe3_gen_217_relaxed__1,4.777777777777778,2.615244954653293
CrystalLLM-no-sg,formula_Sm3Tm2Hg5_gen_11629_relaxed__1_relaxed.cif,-0.0019683018,-0.810385161072694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Tm2Hg5_gen_11629_relaxed__1_relaxed.cif,-0.31527424,Sm3Tm2Hg5_gen_11629_relaxed__1,3.2,0.9797958971132714
CrystalLLM-no-sg,formula_SnH2PbBr8_gen_10271_relaxed__1_relaxed.cif,0.99958444,-0.3495774399120043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnH2PbBr8_gen_10271_relaxed__1_relaxed.cif,-0.8659258,SnH2PbBr8_gen_10271_relaxed__1,2.1666666666666665,2.2298480267099423
CrystalLLM-no-sg,formula_SrPrMg2_gen_10800_relaxed__1_relaxed.cif,-0.0008301437,-8.795029038491731e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPrMg2_gen_10800_relaxed__1_relaxed.cif,-0.0028921068,SrPrMg2_gen_10800_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Sr9Ge2Pd7I2_gen_8991_relaxed__1_relaxed.cif,-0.00042943656,-1.8326791735796384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr9Ge2Pd7I2_gen_8991_relaxed__1_relaxed.cif,-0.5317848,Sr9Ge2Pd7I2_gen_8991_relaxed__1,3.4,3.231098884280702
CrystalLLM-no-sg,formula_Sm8DyIn2_gen_3417_relaxed__1_relaxed.cif,-0.0003571771,5.126494586889506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm8DyIn2_gen_3417_relaxed__1_relaxed.cif,-0.1711081,Sm8DyIn2_gen_3417_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Sm4Nb3WN10_gen_4572_relaxed__1_relaxed.cif,0.9948995,-5.406148812020101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Nb3WN10_gen_4572_relaxed__1_relaxed.cif,-1.4597708,Sm4Nb3WN10_gen_4572_relaxed__1,2.588235294117647,1.8805138074289156
CrystalLLM-no-sg,formula_SeBrF8_gen_6185_relaxed__1_relaxed.cif,1.0014603,-0.6938452108014568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SeBrF8_gen_6185_relaxed__1_relaxed.cif,-1.7318304,SeBrF8_gen_6185_relaxed__1,1.6,1.4966629547095767
CrystalLLM-no-sg,formula_ScNb2Ga(H3Ru)4_gen_8299_relaxed__1_relaxed.cif,0.00019961596,-0.0792905179652458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScNb2Ga(H3Ru)4_gen_8299_relaxed__1_relaxed.cif,-0.55346465,ScNb2Ga(H3Ru)4_gen_8299_relaxed__1,6.0,1.5811388300841898
CrystalLLM-no-sg,formula_Sm2SiC_gen_1037_relaxed__1_relaxed.cif,-0.00035859272,-6.815442913807084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2SiC_gen_1037_relaxed__1_relaxed.cif,-0.0771344,Sm2SiC_gen_1037_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Sr2Ge2BRh2_gen_5376_relaxed__1_relaxed.cif,0.00017904863,-1.6347298571325282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Ge2BRh2_gen_5376_relaxed__1_relaxed.cif,-0.53872937,Sr2Ge2BRh2_gen_5376_relaxed__1,2.0,0.7559289460184544
CrystalLLM-no-sg,formula_Sr(PdPb)2_gen_2575_relaxed__1_relaxed.cif,-0.0006972216,-0.2332212608977803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(PdPb)2_gen_2575_relaxed__1_relaxed.cif,-0.5303257,Sr(PdPb)2_gen_2575_relaxed__1,5.5,2.8722813232690143
CrystalLLM-no-sg,formula_SiIr_gen_10633_relaxed__1_relaxed.cif,0.001723513,-0.7199942351595815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiIr_gen_10633_relaxed__1_relaxed.cif,-0.64514506,SiIr_gen_10633_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr5Mn2Sn7Rh6_gen_9391_relaxed__1_relaxed.cif,0.00012810528,-3.2920396349902554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr5Mn2Sn7Rh6_gen_9391_relaxed__1_relaxed.cif,-0.19209632,Sr5Mn2Sn7Rh6_gen_9391_relaxed__1,4.461538461538462,2.0424489303618087
CrystalLLM-no-sg,formula_SrLi(NiP)2_gen_649_relaxed__1_relaxed.cif,-0.00042075664,-7.553851373436186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi(NiP)2_gen_649_relaxed__1_relaxed.cif,-0.7846637,SrLi(NiP)2_gen_649_relaxed__1,6.666666666666667,2.6874192494328497
CrystalLLM-no-sg,formula_SrEuZn2_gen_1673_relaxed__1_relaxed.cif,-0.000915885,-8.717390608374886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrEuZn2_gen_1673_relaxed__1_relaxed.cif,-0.16788967,SrEuZn2_gen_1673_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm2Y2Pb2C_gen_3340_relaxed__1_relaxed.cif,-0.00015180558,-6.485187461844009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Y2Pb2C_gen_3340_relaxed__1_relaxed.cif,0.24518088,Sm2Y2Pb2C_gen_3340_relaxed__1,2.5,1.8027756377319946
CrystalLLM-no-sg,formula_Sc3TaCo2_gen_1910_relaxed__1_relaxed.cif,-0.00086273253,-1.9933132752563325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc3TaCo2_gen_1910_relaxed__1_relaxed.cif,-0.16571563,Sc3TaCo2_gen_1910_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_SmYErSc_gen_1369_relaxed__1_relaxed.cif,-0.0007102825,-0.8143956691529916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmYErSc_gen_1369_relaxed__1_relaxed.cif,0.017373964,SmYErSc_gen_1369_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TaMn(SbSe2)6_gen_1892_relaxed__1_relaxed.cif,0.0027787685,-1.609554168736808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMn(SbSe2)6_gen_1892_relaxed__1_relaxed.cif,-0.50888395,TaMn(SbSe2)6_gen_1892_relaxed__1,2.0,0.7905694150420949
CrystalLLM-no-sg,formula_TaNb2W_gen_745_relaxed__1_relaxed.cif,0.0017916001,-3.584982746859464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaNb2W_gen_745_relaxed__1_relaxed.cif,-0.03667505,TaNb2W_gen_745_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_SrCuSi2Pd_gen_8992_relaxed__1_relaxed.cif,-0.00019063056,-2.0502339691399865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCuSi2Pd_gen_8992_relaxed__1_relaxed.cif,-0.40307146,SrCuSi2Pd_gen_8992_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Ta2InRh_gen_3559_relaxed__1_relaxed.cif,-7.861853e-05,-2.9159116232346496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2InRh_gen_3559_relaxed__1_relaxed.cif,0.08437753,Ta2InRh_gen_3559_relaxed__1,7.5,2.5
CrystalLLM-no-sg,formula_Sr10Al3Ga5_gen_5994_relaxed__1_relaxed.cif,-0.00039124116,-8.198905354370604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr10Al3Ga5_gen_5994_relaxed__1_relaxed.cif,-0.26276428,Sr10Al3Ga5_gen_5994_relaxed__1,4.416666666666667,1.2555432644432802
CrystalLLM-no-sg,formula_Sm3Dy7Er2_gen_3164_relaxed__1_relaxed.cif,-0.00089658424,-1.1696150702929606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Dy7Er2_gen_3164_relaxed__1_relaxed.cif,0.14454392,Sm3Dy7Er2_gen_3164_relaxed__1,2.9166666666666665,1.1873172373979173
CrystalLLM-no-sg,formula_SrPr(MgIn)2_gen_5112_relaxed__1_relaxed.cif,-7.12201e-05,4.701339840995429e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPr(MgIn)2_gen_5112_relaxed__1_relaxed.cif,-0.2058111,SrPr(MgIn)2_gen_5112_relaxed__1,4.25,2.48746859276655
CrystalLLM-no-sg,formula_SmPd8Pb5_gen_4182_relaxed__1_relaxed.cif,8.577481e-05,-3.399212096520308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmPd8Pb5_gen_4182_relaxed__1_relaxed.cif,-0.4066013,SmPd8Pb5_gen_4182_relaxed__1,5.636363636363637,2.10076727423479
CrystalLLM-no-sg,formula_Sr2Pb_gen_8452_relaxed__1_relaxed.cif,-0.0019598901,-1.683587136975383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Pb_gen_8452_relaxed__1_relaxed.cif,-0.52517515,Sr2Pb_gen_8452_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_SiNiRh_gen_7742_relaxed__1_relaxed.cif,-0.0007066503,-2.9213986239936856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiNiRh_gen_7742_relaxed__1_relaxed.cif,-0.58209926,SiNiRh_gen_7742_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Sr2CrN2_gen_4604_relaxed__1_relaxed.cif,0.039325774,-2.430352763140724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CrN2_gen_4604_relaxed__1_relaxed.cif,-0.72662485,Sr2CrN2_gen_4604_relaxed__1,2.8,1.8330302779823362
CrystalLLM-no-sg,formula_Sr2SnPdO6_gen_482_relaxed__1_relaxed.cif,0.99906194,-0.3151346878633638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2SnPdO6_gen_482_relaxed__1_relaxed.cif,-2.3022058,Sr2SnPdO6_gen_482_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_Sc8Zn2Cd_gen_6135_relaxed__1_relaxed.cif,-0.0018694289,-2.407399436546266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc8Zn2Cd_gen_6135_relaxed__1_relaxed.cif,-0.22300115,Sc8Zn2Cd_gen_6135_relaxed__1,5.555555555555555,1.892154040658489
CrystalLLM-no-sg,formula_SrZn2_gen_4513_relaxed__1_relaxed.cif,-0.0023666546,-1.356261324891845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrZn2_gen_4513_relaxed__1_relaxed.cif,-0.260271,SrZn2_gen_4513_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-no-sg,formula_SrEuTiMnO6_gen_6386_relaxed__1_relaxed.cif,-0.0019179806,-3.9840490549956273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrEuTiMnO6_gen_6386_relaxed__1_relaxed.cif,-3.0966847,SrEuTiMnO6_gen_6386_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Sc5Ga_gen_5943_relaxed__1_relaxed.cif,-0.0010751486,-0.5027200126679862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5Ga_gen_5943_relaxed__1_relaxed.cif,-0.20180275,Sc5Ga_gen_5943_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SrLiCa2_gen_11059_relaxed__1_relaxed.cif,-0.0014767535,-1.07942271518482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiCa2_gen_11059_relaxed__1_relaxed.cif,-0.030152842,SrLiCa2_gen_11059_relaxed__1,4.8,1.6
CrystalLLM-no-sg,formula_SmSiPt3_gen_1980_relaxed__1_relaxed.cif,-0.0006022528,-0.0456172987334804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmSiPt3_gen_1980_relaxed__1_relaxed.cif,-1.0738207,SmSiPt3_gen_1980_relaxed__1,3.6,2.5768197453450252
CrystalLLM-no-sg,formula_SmInAg_gen_151_relaxed__1_relaxed.cif,0.000120557845,-0.1555459015427259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmInAg_gen_151_relaxed__1_relaxed.cif,-0.38870305,SmInAg_gen_151_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_SmMg2Ir_gen_11288_relaxed__1_relaxed.cif,-0.00040200353,-8.24802543635705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmMg2Ir_gen_11288_relaxed__1_relaxed.cif,-0.4628666,SmMg2Ir_gen_11288_relaxed__1,5.5,3.2015621187164243
CrystalLLM-no-sg,formula_SrErMgTl_gen_4780_relaxed__1_relaxed.cif,-0.0005531274,-2.568810419584726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrErMgTl_gen_4780_relaxed__1_relaxed.cif,0.16597402,SrErMgTl_gen_4780_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrSn3_gen_6251_relaxed__1_relaxed.cif,0.00032892078,-0.9536208115824713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSn3_gen_6251_relaxed__1_relaxed.cif,-0.45177817,SrSn3_gen_6251_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SrTlHgPb_gen_6714_relaxed__1_relaxed.cif,-0.00132218,-1.1291710546876197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTlHgPb_gen_6714_relaxed__1_relaxed.cif,-0.27453417,SrTlHgPb_gen_6714_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sm5CdHg3_gen_6270_relaxed__1_relaxed.cif,-0.0017116107,-5.5824183669526175e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5CdHg3_gen_6270_relaxed__1_relaxed.cif,-0.36996567,Sm5CdHg3_gen_6270_relaxed__1,9.333333333333334,2.6246692913372702
CrystalLLM-no-sg,formula_Sm2NiP_gen_8208_relaxed__1_relaxed.cif,-0.0005983412,-0.6656323543599156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2NiP_gen_8208_relaxed__1_relaxed.cif,-0.657064,Sm2NiP_gen_8208_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Sr3Li_gen_11051_relaxed__1_relaxed.cif,-0.0020496547,-0.563305182305527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Li_gen_11051_relaxed__1_relaxed.cif,0.020477116,Sr3Li_gen_11051_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr2HgPt3_gen_2015_relaxed__1_relaxed.cif,-0.0013259873,-2.865039350090468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2HgPt3_gen_2015_relaxed__1_relaxed.cif,0.41690013,Sr2HgPt3_gen_2015_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Sm3Nb3S8_gen_7965_relaxed__1_relaxed.cif,0.0031640455,-2.5373283611263067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Nb3S8_gen_7965_relaxed__1_relaxed.cif,-1.3392817,Sm3Nb3S8_gen_7965_relaxed__1,4.0,1.6903085094570331
CrystalLLM-no-sg,formula_SmPd3_gen_8584_relaxed__1_relaxed.cif,-0.00026659295,-2.5395381030545016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmPd3_gen_8584_relaxed__1_relaxed.cif,-0.83389866,SmPd3_gen_8584_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr4Ag3Sb_gen_8673_relaxed__1_relaxed.cif,-0.00048535317,-1.976530516579904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Ag3Sb_gen_8673_relaxed__1_relaxed.cif,-0.47039482,Sr4Ag3Sb_gen_8673_relaxed__1,2.75,1.5612494995995996
CrystalLLM-no-sg,formula_SmHoPdS3_gen_2121_relaxed__1_relaxed.cif,0.0016713962,-1.2453362223915385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmHoPdS3_gen_2121_relaxed__1_relaxed.cif,-1.8485848,SmHoPdS3_gen_2121_relaxed__1,4.428571428571429,1.9166296949998198
CrystalLLM-no-sg,formula_Sc4CdAgRh2_gen_6287_relaxed__1_relaxed.cif,-0.00034542754,-1.732930405607486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc4CdAgRh2_gen_6287_relaxed__1_relaxed.cif,-0.62077963,Sc4CdAgRh2_gen_6287_relaxed__1,5.75,4.4651427748729375
CrystalLLM-no-sg,formula_SmCrO4_gen_10356_relaxed__1_relaxed.cif,0.99877846,-3.342165383775757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmCrO4_gen_10356_relaxed__1_relaxed.cif,-2.6974368,SmCrO4_gen_10356_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-no-sg,formula_SmDy2(ErP2)3_gen_8417_relaxed__1_relaxed.cif,-0.0015399456,3.282784106812568e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy2(ErP2)3_gen_8417_relaxed__1_relaxed.cif,-1.6006719,SmDy2(ErP2)3_gen_8417_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sm2NiAu_gen_3227_relaxed__1_relaxed.cif,-0.00053630024,-1.2198337659762215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2NiAu_gen_3227_relaxed__1_relaxed.cif,-0.5622833,Sm2NiAu_gen_3227_relaxed__1,5.0,2.7386127875258306
CrystalLLM-no-sg,formula_Sm2AlNi7_gen_2154_relaxed__1_relaxed.cif,-0.0006627813,-2.198744904830772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2AlNi7_gen_2154_relaxed__1_relaxed.cif,-0.17715146,Sm2AlNi7_gen_2154_relaxed__1,4.125,1.2686114456365274
CrystalLLM-no-sg,formula_SrCaCuRh_gen_4401_relaxed__1_relaxed.cif,-0.002460882,-3.435737832341627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaCuRh_gen_4401_relaxed__1_relaxed.cif,-0.18287572,SrCaCuRh_gen_4401_relaxed__1,7.75,1.6393596310755
CrystalLLM-no-sg,formula_Sr2GaPH_gen_10418_relaxed__1_relaxed.cif,0.0064964257,-19.199522553889707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2GaPH_gen_10418_relaxed__1_relaxed.cif,-0.7153281,Sr2GaPH_gen_10418_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_SrIn_gen_11194_relaxed__1_relaxed.cif,-0.0012411252,2.5194461878947258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrIn_gen_11194_relaxed__1_relaxed.cif,-0.4066342,SrIn_gen_11194_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm5Y2Er7_gen_2491_relaxed__1_relaxed.cif,-0.00077309087,-1.7250321037942675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5Y2Er7_gen_2491_relaxed__1_relaxed.cif,0.15014535,Sm5Y2Er7_gen_2491_relaxed__1,5.666666666666667,2.6246692913372702
CrystalLLM-no-sg,formula_ScGaBiSbO8_gen_9573_relaxed__1_relaxed.cif,0.9990134,-0.5303013960013829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScGaBiSbO8_gen_9573_relaxed__1_relaxed.cif,-2.0720086,ScGaBiSbO8_gen_9573_relaxed__1,2.3636363636363638,1.2984415324623362
CrystalLLM-no-sg,formula_SnHg2As_gen_10053_relaxed__1_relaxed.cif,-0.0010694712,-0.8379317197794532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnHg2As_gen_10053_relaxed__1_relaxed.cif,0.09809992,SnHg2As_gen_10053_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_SrCa4Cd5_gen_7778_relaxed__1_relaxed.cif,-0.0012817346,-0.4314413320321184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa4Cd5_gen_7778_relaxed__1_relaxed.cif,-0.31749907,SrCa4Cd5_gen_7778_relaxed__1,7.0,2.1984843263788196
CrystalLLM-no-sg,formula_Sr2BiAu2_gen_10226_relaxed__1_relaxed.cif,0.00028779358,-0.4995237154853492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2BiAu2_gen_10226_relaxed__1_relaxed.cif,-0.7365024,Sr2BiAu2_gen_10226_relaxed__1,7.6,2.5768197453450252
CrystalLLM-no-sg,formula_Se_gen_3543_relaxed__1_relaxed.cif,1.0001067,-0.5838607468246284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Se_gen_3543_relaxed__1_relaxed.cif,-0.34088847,Se_gen_3543_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Sm3(DyHg)2_gen_10570_relaxed__1_relaxed.cif,-0.0018430166,3.760895540149908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3(DyHg)2_gen_10570_relaxed__1_relaxed.cif,-0.2451463,Sm3(DyHg)2_gen_10570_relaxed__1,4.666666666666667,1.4907119849998596
CrystalLLM-no-sg,formula_Sm6Sn2Te_gen_6344_relaxed__1_relaxed.cif,0.0006155148,-3.540261400432958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6Sn2Te_gen_6344_relaxed__1_relaxed.cif,-0.763,Sm6Sn2Te_gen_6344_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_Sm3Ga4Pd_gen_4133_relaxed__1_relaxed.cif,-0.0004143007,-2.38918606229963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Ga4Pd_gen_4133_relaxed__1_relaxed.cif,-0.67354107,Sm3Ga4Pd_gen_4133_relaxed__1,3.5,3.3166247903554
CrystalLLM-no-sg,formula_SiSbPd4_gen_11594_relaxed__1_relaxed.cif,-0.0005601123,-0.8616453174027341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiSbPd4_gen_11594_relaxed__1_relaxed.cif,-0.60112315,SiSbPd4_gen_11594_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_Ta2S4I5_gen_1848_relaxed__1_relaxed.cif,0.99809504,-1.980545658411772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2S4I5_gen_1848_relaxed__1_relaxed.cif,-0.9624109,Ta2S4I5_gen_1848_relaxed__1,2.0,1.0540925533894598
CrystalLLM-no-sg,formula_Sc4AsS3_gen_11621_relaxed__1_relaxed.cif,0.0074608475,-4.437164943030015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc4AsS3_gen_11621_relaxed__1_relaxed.cif,-1.9084247,Sc4AsS3_gen_11621_relaxed__1,4.5,1.0
CrystalLLM-no-sg,formula_Sm4Zn_gen_726_relaxed__1_relaxed.cif,-0.00076112524,7.432640947727539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Zn_gen_726_relaxed__1_relaxed.cif,-0.08834684,Sm4Zn_gen_726_relaxed__1,8.0,3.5777087639996634
CrystalLLM-no-sg,formula_Sm2ZnIr_gen_3142_relaxed__1_relaxed.cif,-0.00036133826,-0.6212699344966902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2ZnIr_gen_3142_relaxed__1_relaxed.cif,-0.5567881,Sm2ZnIr_gen_3142_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr2Bi2ClO5_gen_7583_relaxed__1_relaxed.cif,-0.0025046617,-4.098620657339172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Bi2ClO5_gen_7583_relaxed__1_relaxed.cif,-2.0202823,Sr2Bi2ClO5_gen_7583_relaxed__1,5.6,3.6660605559646715
CrystalLLM-no-sg,formula_Sm2AlZn3Au4_gen_5525_relaxed__1_relaxed.cif,0.00032371283,-1.8587261417039864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2AlZn3Au4_gen_5525_relaxed__1_relaxed.cif,-0.6131532,Sm2AlZn3Au4_gen_5525_relaxed__1,4.0,2.3570226039551585
CrystalLLM-no-sg,formula_Sr3La3DyS8_gen_7954_relaxed__1_relaxed.cif,0.998441,-1.080142536110443e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3La3DyS8_gen_7954_relaxed__1_relaxed.cif,-2.367891,Sr3La3DyS8_gen_7954_relaxed__1,4.133333333333334,1.3097921802925667
CrystalLLM-no-sg,formula_SmEr2AlPd4_gen_1932_relaxed__1_relaxed.cif,-0.0006598681,-2.3760094738380424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmEr2AlPd4_gen_1932_relaxed__1_relaxed.cif,-0.38259518,SmEr2AlPd4_gen_1932_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_ScTiN2_gen_6859_relaxed__1_relaxed.cif,-0.00255296,-5.558675302800941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTiN2_gen_6859_relaxed__1_relaxed.cif,-1.858388,ScTiN2_gen_6859_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ScZnPS_gen_2199_relaxed__1_relaxed.cif,-0.0013444871,-4.120435916824178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScZnPS_gen_2199_relaxed__1_relaxed.cif,-1.1140482,ScZnPS_gen_2199_relaxed__1,5.25,1.299038105676658
CrystalLLM-no-sg,formula_Ta2IrOs_gen_9848_relaxed__1_relaxed.cif,0.00034108385,-0.9633758398669529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2IrOs_gen_9848_relaxed__1_relaxed.cif,-0.008745968,Ta2IrOs_gen_9848_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_Sr3La2DyTe6_gen_7807_relaxed__1_relaxed.cif,0.00036884472,-1.1721874695022392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3La2DyTe6_gen_7807_relaxed__1_relaxed.cif,-0.8721211,Sr3La2DyTe6_gen_7807_relaxed__1,2.5714285714285716,1.9166296949998203
CrystalLLM-no-sg,formula_Sm5Dy2Er3Sc2_gen_298_relaxed__1_relaxed.cif,-0.0011603013,-1.3710302267420231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5Dy2Er3Sc2_gen_298_relaxed__1_relaxed.cif,0.11705369,Sm5Dy2Er3Sc2_gen_298_relaxed__1,7.5,0.8660254037844386
CrystalLLM-no-sg,formula_TaNb2SnH_gen_10211_relaxed__1_relaxed.cif,0.0019933097,-14.739006804745998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaNb2SnH_gen_10211_relaxed__1_relaxed.cif,0.010445714,TaNb2SnH_gen_10211_relaxed__1,2.4,1.8547236990991407
CrystalLLM-no-sg,formula_Sm2Ge_gen_9597_relaxed__1_relaxed.cif,-0.00031318516,-1.0380241807219073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Ge_gen_9597_relaxed__1_relaxed.cif,-0.6365018,Sm2Ge_gen_9597_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Sr2YTaO6_gen_3545_relaxed__1_relaxed.cif,-0.00093958527,-7.329141080804192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2YTaO6_gen_3545_relaxed__1_relaxed.cif,-3.3731108,Sr2YTaO6_gen_3545_relaxed__1,3.6,2.615339366124404
CrystalLLM-no-sg,formula_SmCuSn_gen_7794_relaxed__1_relaxed.cif,0.0005962923,-0.5575878635962719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmCuSn_gen_7794_relaxed__1_relaxed.cif,-0.55971956,SmCuSn_gen_7794_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_SmZnHg_gen_2451_relaxed__1_relaxed.cif,-0.0020651892,-0.4574420173694746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmZnHg_gen_2451_relaxed__1_relaxed.cif,-0.402413,SmZnHg_gen_2451_relaxed__1,8.0,2.943920288775949
CrystalLLM-no-sg,formula_ScV5O10_gen_57_relaxed__1_relaxed.cif,0.9980097,-0.1901053969300417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScV5O10_gen_57_relaxed__1_relaxed.cif,-2.5626123,ScV5O10_gen_57_relaxed__1,3.823529411764706,0.9843059135695006
CrystalLLM-no-sg,formula_Sm3Te4_gen_1365_relaxed__1_relaxed.cif,-0.0011936687,-2.7872020514794578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Te4_gen_1365_relaxed__1_relaxed.cif,-1.0926627,Sm3Te4_gen_1365_relaxed__1,3.4285714285714284,1.293626448305345
CrystalLLM-no-sg,formula_SmTl2Ag2BiS6_gen_11542_relaxed__1_relaxed.cif,1.0000565,-0.1738008776646695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmTl2Ag2BiS6_gen_11542_relaxed__1_relaxed.cif,-0.9520787,SmTl2Ag2BiS6_gen_11542_relaxed__1,2.5,1.4433756729740645
CrystalLLM-no-sg,formula_Sn2BHPt6_gen_10941_relaxed__1_relaxed.cif,0.5517024,-6.394244308715895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn2BHPt6_gen_10941_relaxed__1_relaxed.cif,0.26415,Sn2BHPt6_gen_10941_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_SrGe2Ir3_gen_534_relaxed__1_relaxed.cif,0.0004271865,-1.6768364163563806e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGe2Ir3_gen_534_relaxed__1_relaxed.cif,-0.49915656,SrGe2Ir3_gen_534_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_Sm2HoCd2_gen_7875_relaxed__1_relaxed.cif,-0.00062178075,-0.517622441842712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2HoCd2_gen_7875_relaxed__1_relaxed.cif,-0.23123723,Sm2HoCd2_gen_7875_relaxed__1,8.0,3.03315017762062
CrystalLLM-no-sg,formula_TaMnRe2_gen_2679_relaxed__1_relaxed.cif,-0.00043904036,-9.94603680810291e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMnRe2_gen_2679_relaxed__1_relaxed.cif,-0.16694671,TaMnRe2_gen_2679_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_SrCaLaBi3_gen_3528_relaxed__1_relaxed.cif,-0.0014129542,-0.6786579154750858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaLaBi3_gen_3528_relaxed__1_relaxed.cif,-0.64889073,SrCaLaBi3_gen_3528_relaxed__1,5.2,3.4292856398964493
CrystalLLM-no-sg,formula_Sr2Pd2Pb_gen_8460_relaxed__1_relaxed.cif,-0.00077316165,-0.5986223701679754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Pd2Pb_gen_8460_relaxed__1_relaxed.cif,-0.62734103,Sr2Pd2Pb_gen_8460_relaxed__1,3.6,2.2449944320643644
CrystalLLM-no-sg,formula_SmY2H_gen_376_relaxed__1_relaxed.cif,-0.00041668862,-20.860936003330792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmY2H_gen_376_relaxed__1_relaxed.cif,-0.20361552,SmY2H_gen_376_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_SiHgAu2_gen_810_relaxed__1_relaxed.cif,0.0026104897,-6.923618413457787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiHgAu2_gen_810_relaxed__1_relaxed.cif,0.022066295,SiHgAu2_gen_810_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_SrLaTlIn_gen_4619_relaxed__1_relaxed.cif,-0.0016265325,-0.7962821668814996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLaTlIn_gen_4619_relaxed__1_relaxed.cif,-0.28242102,SrLaTlIn_gen_4619_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_ScCoNiSn_gen_9417_relaxed__1_relaxed.cif,0.0005677305,-2.5234864074548624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCoNiSn_gen_9417_relaxed__1_relaxed.cif,0.25057748,ScCoNiSn_gen_9417_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Sm13YAl4_gen_599_relaxed__1_relaxed.cif,-0.00036353618,-1.5032514676912168e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm13YAl4_gen_599_relaxed__1_relaxed.cif,-0.33892685,Sm13YAl4_gen_599_relaxed__1,4.7272727272727275,2.3390327873215653
CrystalLLM-no-sg,formula_SiAg2_gen_8302_relaxed__1_relaxed.cif,0.00097282976,-1.0596007401117313e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiAg2_gen_8302_relaxed__1_relaxed.cif,0.091134116,SiAg2_gen_8302_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Sm2TeP_gen_2241_relaxed__1_relaxed.cif,-0.0004925877,-8.061878219708648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2TeP_gen_2241_relaxed__1_relaxed.cif,-1.5346658,Sm2TeP_gen_2241_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrMnP2Ir_gen_4970_relaxed__1_relaxed.cif,-0.0012494512,-5.439842172312184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrMnP2Ir_gen_4970_relaxed__1_relaxed.cif,0.3756353,SrMnP2Ir_gen_4970_relaxed__1,3.2,2.5612496949731396
CrystalLLM-no-sg,formula_Sm4H3Br5_gen_4996_relaxed__1_relaxed.cif,-0.0006641783,-0.0117464327089395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4H3Br5_gen_4996_relaxed__1_relaxed.cif,-1.4230999,Sm4H3Br5_gen_4996_relaxed__1,3.3,1.4866068747318506
CrystalLLM-no-sg,formula_SrGe2RuRh_gen_1736_relaxed__1_relaxed.cif,-0.0003734678,-3.5217173012712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGe2RuRh_gen_1736_relaxed__1_relaxed.cif,-0.015915662,SrGe2RuRh_gen_1736_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_Sr4TlCd2Hg_gen_828_relaxed__1_relaxed.cif,-0.0015136898,-0.7667372888032474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4TlCd2Hg_gen_828_relaxed__1_relaxed.cif,-0.3111639,Sr4TlCd2Hg_gen_828_relaxed__1,4.75,2.5860201081971503
CrystalLLM-no-sg,formula_SrCuH6Rh_gen_8627_relaxed__1_relaxed.cif,0.8810127,-9.588789000792106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCuH6Rh_gen_8627_relaxed__1_relaxed.cif,-0.20858496,SrCuH6Rh_gen_8627_relaxed__1,4.5,5.024937810560445
CrystalLLM-no-sg,formula_Sm3Mg(PbS4)2_gen_841_relaxed__1_relaxed.cif,0.9984276,-1.5241441821470014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Mg(PbS4)2_gen_841_relaxed__1_relaxed.cif,-1.7759361,Sm3Mg(PbS4)2_gen_841_relaxed__1,4.285714285714286,1.7083229633001997
CrystalLLM-no-sg,formula_SnBiSb3Te5_gen_671_relaxed__1_relaxed.cif,0.00355798,-1.6136095600428249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBiSb3Te5_gen_671_relaxed__1_relaxed.cif,-0.105464205,SnBiSb3Te5_gen_671_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_SrAu2_gen_4897_relaxed__1_relaxed.cif,0.00016145408,-1.0272346035797502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAu2_gen_4897_relaxed__1_relaxed.cif,-0.6795691,SrAu2_gen_4897_relaxed__1,7.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Sr4Li2TlF11_gen_10163_relaxed__1_relaxed.cif,0.99966574,-6.115834399649776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Li2TlF11_gen_10163_relaxed__1_relaxed.cif,-3.7027502,Sr4Li2TlF11_gen_10163_relaxed__1,3.111111111111111,2.105255035721824
CrystalLLM-no-sg,formula_Sm2TmB2Rh5_gen_8838_relaxed__1_relaxed.cif,-0.0010475554,-1.986761564479874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2TmB2Rh5_gen_8838_relaxed__1_relaxed.cif,-0.7316108,Sm2TmB2Rh5_gen_8838_relaxed__1,3.4,2.0591260281974
CrystalLLM-no-sg,formula_ScCd5_gen_10030_relaxed__1_relaxed.cif,-0.0023943,-1.5382218695283478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCd5_gen_10030_relaxed__1_relaxed.cif,-0.04975857,ScCd5_gen_10030_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Sn4Pd_gen_1400_relaxed__1_relaxed.cif,7.3075294e-05,-0.5159571907229202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn4Pd_gen_1400_relaxed__1_relaxed.cif,-0.18135387,Sn4Pd_gen_1400_relaxed__1,8.0,3.5777087639996634
CrystalLLM-no-sg,formula_Sm8Sb3Te4S_gen_6573_relaxed__1_relaxed.cif,0.9975256,-1.8297090223111807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm8Sb3Te4S_gen_6573_relaxed__1_relaxed.cif,-1.9164661,Sm8Sb3Te4S_gen_6573_relaxed__1,4.666666666666667,2.1343747458109497
CrystalLLM-no-sg,formula_Sr2SbI_gen_10416_relaxed__1_relaxed.cif,1.0013638,-1.0685448708697081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2SbI_gen_10416_relaxed__1_relaxed.cif,-1.4724838,Sr2SbI_gen_10416_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_TaIr2Pt_gen_9072_relaxed__1_relaxed.cif,-0.00032542646,-1.463102948264833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaIr2Pt_gen_9072_relaxed__1_relaxed.cif,-0.5435446,TaIr2Pt_gen_9072_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_SmInCuAg_gen_7809_relaxed__1_relaxed.cif,-4.085526e-05,-0.5753715083992528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmInCuAg_gen_7809_relaxed__1_relaxed.cif,-0.40375185,SmInCuAg_gen_7809_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_SrLi2Ag_gen_8925_relaxed__1_relaxed.cif,-0.00088228285,-1.890553875111192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi2Ag_gen_8925_relaxed__1_relaxed.cif,0.016720563,SrLi2Ag_gen_8925_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Sr2AlZn_gen_2473_relaxed__1_relaxed.cif,-0.0023788065,-7.675693419661055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2AlZn_gen_2473_relaxed__1_relaxed.cif,-0.022850588,Sr2AlZn_gen_2473_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm5(Cu2Sb3)3_gen_6495_relaxed__1_relaxed.cif,-0.001929041,-1.0731465485513056e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5(Cu2Sb3)3_gen_6495_relaxed__1_relaxed.cif,-0.70237076,Sm5(Cu2Sb3)3_gen_6495_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrLi(PRh)2_gen_1986_relaxed__1_relaxed.cif,-0.001440376,-1.4322439713874484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi(PRh)2_gen_1986_relaxed__1_relaxed.cif,-0.95086586,SrLi(PRh)2_gen_1986_relaxed__1,6.666666666666667,2.68741924943285
CrystalLLM-no-sg,formula_Sn11Rh7_gen_8248_relaxed__1_relaxed.cif,0.00020639226,-6.27606930017629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn11Rh7_gen_8248_relaxed__1_relaxed.cif,-0.4286687,Sn11Rh7_gen_8248_relaxed__1,5.714285714285714,1.4846149779161806
CrystalLLM-no-sg,formula_SmDyHg2_gen_11471_relaxed__1_relaxed.cif,-0.002009727,-2.64399846922522e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDyHg2_gen_11471_relaxed__1_relaxed.cif,-0.4526496,SmDyHg2_gen_11471_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm4Rh3Au_gen_6176_relaxed__1_relaxed.cif,-0.0013284013,-2.25195015468407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Rh3Au_gen_6176_relaxed__1_relaxed.cif,-0.6329211,Sm4Rh3Au_gen_6176_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_Sm3Ga3Ge2Pd_gen_10117_relaxed__1_relaxed.cif,0.00030045584,-7.66861801199502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Ga3Ge2Pd_gen_10117_relaxed__1_relaxed.cif,-0.76871514,Sm3Ga3Ge2Pd_gen_10117_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Sm2InAg2_gen_6012_relaxed__1_relaxed.cif,2.0451844e-05,-0.6625774009843168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2InAg2_gen_6012_relaxed__1_relaxed.cif,-0.37091923,Sm2InAg2_gen_6012_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_ScAlNi_gen_8450_relaxed__1_relaxed.cif,-0.0006461516,-1.974295197651857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScAlNi_gen_8450_relaxed__1_relaxed.cif,-0.63126993,ScAlNi_gen_8450_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ta3Nb3Si2_gen_316_relaxed__1_relaxed.cif,0.0004486516,-3.9755779217689295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta3Nb3Si2_gen_316_relaxed__1_relaxed.cif,-0.0021834224,Ta3Nb3Si2_gen_316_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_SmHo2Mg_gen_6676_relaxed__1_relaxed.cif,-0.00059868395,-2.226123763265075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmHo2Mg_gen_6676_relaxed__1_relaxed.cif,0.67279756,SmHo2Mg_gen_6676_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TaNb_gen_255_relaxed__1_relaxed.cif,0.0010549724,-2.6155799010617136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaNb_gen_255_relaxed__1_relaxed.cif,0.22267684,TaNb_gen_255_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_ScSnPdRu_gen_11278_relaxed__1_relaxed.cif,0.00054135174,-0.8721013803977082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScSnPdRu_gen_11278_relaxed__1_relaxed.cif,-0.6349001,ScSnPdRu_gen_11278_relaxed__1,5.5,0.5
CrystalLLM-no-sg,formula_Sr2BiSb2_gen_11077_relaxed__1_relaxed.cif,2.540648e-05,-0.7405551380507982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2BiSb2_gen_11077_relaxed__1_relaxed.cif,-0.8011191,Sr2BiSb2_gen_11077_relaxed__1,5.8,2.5612496949731396
CrystalLLM-no-sg,formula_Sc5PdPt4_gen_7699_relaxed__1_relaxed.cif,-0.00025354326,-1.1409538643129054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5PdPt4_gen_7699_relaxed__1_relaxed.cif,-1.0419403,Sc5PdPt4_gen_7699_relaxed__1,5.8,2.2271057451320084
CrystalLLM-no-sg,formula_SmScCuIr_gen_5066_relaxed__1_relaxed.cif,0.00028140098,-1.6537699803559942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmScCuIr_gen_5066_relaxed__1_relaxed.cif,-0.5624385,SmScCuIr_gen_5066_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_SmDyEr_gen_5700_relaxed__1_relaxed.cif,-0.00087340176,-1.4054817750127648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDyEr_gen_5700_relaxed__1_relaxed.cif,0.0710983,SmDyEr_gen_5700_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Sr2SbPt2_gen_11993_relaxed__1_relaxed.cif,-0.0005782768,-0.4175510744627662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2SbPt2_gen_11993_relaxed__1_relaxed.cif,-0.92604244,Sr2SbPt2_gen_11993_relaxed__1,3.6,1.8547236990991407
CrystalLLM-no-sg,formula_Sr6PtAu2N_gen_188_relaxed__1_relaxed.cif,0.00043477863,-0.0014607563759714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr6PtAu2N_gen_188_relaxed__1_relaxed.cif,-0.77366686,Sr6PtAu2N_gen_188_relaxed__1,2.727272727272727,1.4200453956193915
CrystalLLM-no-sg,formula_Sm2MgAl4Rh3_gen_4558_relaxed__1_relaxed.cif,0.000103503466,-1.6383845200492992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2MgAl4Rh3_gen_4558_relaxed__1_relaxed.cif,-0.6943191,Sm2MgAl4Rh3_gen_4558_relaxed__1,6.0,3.582364210034113
CrystalLLM-no-sg,formula_TaMo(PbO3)2_gen_5218_relaxed__1_relaxed.cif,0.99768925,-3.204910255328961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMo(PbO3)2_gen_5218_relaxed__1_relaxed.cif,-2.0058548,TaMo(PbO3)2_gen_5218_relaxed__1,2.0,0.9428090415820634
CrystalLLM-no-sg,formula_Sm2I7_gen_1666_relaxed__1_relaxed.cif,0.0007938035,-2.170852490659115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2I7_gen_1666_relaxed__1_relaxed.cif,-1.632124,Sm2I7_gen_1666_relaxed__1,5.142857142857143,3.0904725218262765
CrystalLLM-no-sg,formula_Se7S4_gen_6998_relaxed__1_relaxed.cif,0.0018808767,-7.266265363514603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Se7S4_gen_6998_relaxed__1_relaxed.cif,-0.43253806,Se7S4_gen_6998_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Ta7(FeMo)2_gen_8937_relaxed__1_relaxed.cif,0.00034593046,-0.7244492488957868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta7(FeMo)2_gen_8937_relaxed__1_relaxed.cif,-0.06954548,Ta7(FeMo)2_gen_8937_relaxed__1,5.333333333333333,1.0540925533894596
CrystalLLM-no-sg,formula_Sm2MgZn2Pd5_gen_1606_relaxed__1_relaxed.cif,7.5362623e-06,-4.434149102519305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2MgZn2Pd5_gen_1606_relaxed__1_relaxed.cif,-0.25569507,Sm2MgZn2Pd5_gen_1606_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_ScMnTe4_gen_10027_relaxed__1_relaxed.cif,0.0043215826,-4.6937869112943976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScMnTe4_gen_10027_relaxed__1_relaxed.cif,-0.64820254,ScMnTe4_gen_10027_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Ta5Mo3_gen_5643_relaxed__1_relaxed.cif,0.00068572536,-3.5317461218679296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta5Mo3_gen_5643_relaxed__1_relaxed.cif,-0.032453135,Ta5Mo3_gen_5643_relaxed__1,5.0,3.427827300200522
CrystalLLM-no-sg,formula_Sm3SiTe2_gen_10013_relaxed__1_relaxed.cif,0.0010481924,-4.550602710895928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3SiTe2_gen_10013_relaxed__1_relaxed.cif,-0.8900343,Sm3SiTe2_gen_10013_relaxed__1,3.3333333333333335,0.74535599249993
CrystalLLM-no-sg,formula_Sr3Sn5(GeS)2_gen_6420_relaxed__1_relaxed.cif,0.0035524815,-1.181577972127341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Sn5(GeS)2_gen_6420_relaxed__1_relaxed.cif,-0.8596512,Sr3Sn5(GeS)2_gen_6420_relaxed__1,4.166666666666667,2.881936077631764
CrystalLLM-no-sg,formula_SmMgPd2_gen_3963_relaxed__1_relaxed.cif,-0.00025710836,-4.183327426056447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmMgPd2_gen_3963_relaxed__1_relaxed.cif,-0.660859,SmMgPd2_gen_3963_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Sr2GaPb2_gen_7267_relaxed__1_relaxed.cif,-0.00117255,-0.8663533137064222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2GaPb2_gen_7267_relaxed__1_relaxed.cif,-0.4550442,Sr2GaPb2_gen_7267_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_ScTl2Cd_gen_7332_relaxed__1_relaxed.cif,-0.00087026507,-2.703309404517736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTl2Cd_gen_7332_relaxed__1_relaxed.cif,-0.17663419,ScTl2Cd_gen_7332_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_SrInGa3_gen_7474_relaxed__1_relaxed.cif,-0.001163952,-0.02761794587146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrInGa3_gen_7474_relaxed__1_relaxed.cif,-0.37818414,SrInGa3_gen_7474_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_TaMoIrPt_gen_4868_relaxed__1_relaxed.cif,-0.00030956417,-2.6319613581062984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMoIrPt_gen_4868_relaxed__1_relaxed.cif,1.2042959,TaMoIrPt_gen_4868_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_SnBi2Pd5_gen_6792_relaxed__1_relaxed.cif,-0.0005455762,-0.0756320867855939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBi2Pd5_gen_6792_relaxed__1_relaxed.cif,-0.4283222,SnBi2Pd5_gen_6792_relaxed__1,9.0,3.0
CrystalLLM-no-sg,formula_SiP3W2_gen_111_relaxed__1_relaxed.cif,0.0005409606,-4.415865958494883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiP3W2_gen_111_relaxed__1_relaxed.cif,0.20579383,SiP3W2_gen_111_relaxed__1,4.0,1.2649110640673518
CrystalLLM-no-sg,formula_TaNb3(VW)2_gen_344_relaxed__1_relaxed.cif,0.002145663,-2.3566914290779297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaNb3(VW)2_gen_344_relaxed__1_relaxed.cif,0.9295474,TaNb3(VW)2_gen_344_relaxed__1,3.0,0.8660254037844386
CrystalLLM-no-sg,formula_SrLiAg3Hg5_gen_7788_relaxed__1_relaxed.cif,-0.0012633465,-1.1062147806692098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiAg3Hg5_gen_7788_relaxed__1_relaxed.cif,-0.1479755,SrLiAg3Hg5_gen_7788_relaxed__1,6.0,4.546060565661952
CrystalLLM-no-sg,formula_SeCl2_gen_5802_relaxed__1_relaxed.cif,0.0051977336,-7.68556862368554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SeCl2_gen_5802_relaxed__1_relaxed.cif,-0.42216602,SeCl2_gen_5802_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sr2Er(AlN2)2_gen_4460_relaxed__1_relaxed.cif,0.0027902164,-2.835787492685859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Er(AlN2)2_gen_4460_relaxed__1_relaxed.cif,-1.1073188,Sr2Er(AlN2)2_gen_4460_relaxed__1,2.2222222222222223,1.227262335243029
CrystalLLM-no-sg,formula_Si2GePd5_gen_5656_relaxed__1_relaxed.cif,0.0011383146,-3.096916451119702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si2GePd5_gen_5656_relaxed__1_relaxed.cif,0.033564836,Si2GePd5_gen_5656_relaxed__1,3.2,4.4
CrystalLLM-no-sg,formula_SrCaTb3Pr_gen_96_relaxed__1_relaxed.cif,-0.00130523,-2.577305675458877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaTb3Pr_gen_96_relaxed__1_relaxed.cif,0.17775565,SrCaTb3Pr_gen_96_relaxed__1,2.8,1.16619037896906
CrystalLLM-no-sg,formula_SnF2_gen_245_relaxed__1_relaxed.cif,1.0003,-3.701108605985637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnF2_gen_245_relaxed__1_relaxed.cif,-2.6257734,SnF2_gen_245_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_ScI3_gen_11181_relaxed__1_relaxed.cif,0.9994525,-0.7693745595260193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScI3_gen_11181_relaxed__1_relaxed.cif,-1.3110927,ScI3_gen_11181_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Sr(NiSb)2_gen_6738_relaxed__1_relaxed.cif,-0.00092286617,-0.5481473085995099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(NiSb)2_gen_6738_relaxed__1_relaxed.cif,-0.5527371,Sr(NiSb)2_gen_6738_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_Sm2BiSb3Rh4_gen_5191_relaxed__1_relaxed.cif,-0.0005695522,-1.4253019611176652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2BiSb3Rh4_gen_5191_relaxed__1_relaxed.cif,-0.70085394,Sm2BiSb3Rh4_gen_5191_relaxed__1,7.2,5.418486873657627
CrystalLLM-no-sg,formula_Sn2AsPBrN2_gen_7487_relaxed__1_relaxed.cif,0.9976542,-5.378145965692315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn2AsPBrN2_gen_7487_relaxed__1_relaxed.cif,-0.34357005,Sn2AsPBrN2_gen_7487_relaxed__1,2.0,1.3093073414159542
CrystalLLM-no-sg,formula_Ta11Al5B2_gen_2865_relaxed__1_relaxed.cif,0.00020391494,-4.860968041803222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta11Al5B2_gen_2865_relaxed__1_relaxed.cif,-0.39004737,Ta11Al5B2_gen_2865_relaxed__1,2.1818181818181817,1.0285189544531599
CrystalLLM-no-sg,formula_Sm2Y5Mg_gen_7629_relaxed__1_relaxed.cif,-0.00087438896,-2.4295493408447326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Y5Mg_gen_7629_relaxed__1_relaxed.cif,0.19502354,Sm2Y5Mg_gen_7629_relaxed__1,8.0,2.7386127875258306
CrystalLLM-no-sg,formula_Sr2Mg_gen_5212_relaxed__1_relaxed.cif,-0.0022792816,1.386697343015475e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Mg_gen_5212_relaxed__1_relaxed.cif,-0.05421999,Sr2Mg_gen_5212_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_ScMn3B2_gen_11706_relaxed__1_relaxed.cif,-0.003295105,-2.418354039566201e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScMn3B2_gen_11706_relaxed__1_relaxed.cif,-0.45628235,ScMn3B2_gen_11706_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-no-sg,formula_SmS2_gen_7032_relaxed__1_relaxed.cif,0.9991338,-0.1421201797489066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmS2_gen_7032_relaxed__1_relaxed.cif,-2.115292,SmS2_gen_7032_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_SrCdPb2_gen_5485_relaxed__1_relaxed.cif,-0.0025004894,-1.452671835111757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCdPb2_gen_5485_relaxed__1_relaxed.cif,-0.2838959,SrCdPb2_gen_5485_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Sm3Cd(PdO4)2_gen_5161_relaxed__1_relaxed.cif,0.9982995,-2.194308223414638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Cd(PdO4)2_gen_5161_relaxed__1_relaxed.cif,-2.3715577,Sm3Cd(PdO4)2_gen_5161_relaxed__1,2.857142857142857,1.406979685970872
CrystalLLM-no-sg,formula_Sc5AuC_gen_3734_relaxed__1_relaxed.cif,-0.000748463,-3.434393140705391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5AuC_gen_3734_relaxed__1_relaxed.cif,-0.4613412,Sc5AuC_gen_3734_relaxed__1,4.285714285714286,2.3733211036908783
CrystalLLM-no-sg,formula_Sc7PBr12_gen_9198_relaxed__1_relaxed.cif,0.99950707,-0.1255459451908799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc7PBr12_gen_9198_relaxed__1_relaxed.cif,-1.9534892,Sc7PBr12_gen_9198_relaxed__1,2.8,1.2083045973594573
CrystalLLM-no-sg,formula_Sm5YP6_gen_872_relaxed__1_relaxed.cif,-0.0018155575,-0.0057428121461909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5YP6_gen_872_relaxed__1_relaxed.cif,-1.3048556,Sm5YP6_gen_872_relaxed__1,4.8,1.4696938456699067
CrystalLLM-no-sg,formula_SrCa2Cu2H5_gen_8567_relaxed__1_relaxed.cif,-0.0010096952,-1.0431825974956983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa2Cu2H5_gen_8567_relaxed__1_relaxed.cif,-0.36286357,SrCa2Cu2H5_gen_8567_relaxed__1,3.75,3.59687364248454
CrystalLLM-no-sg,formula_Sr(AgAu2)4_gen_3054_relaxed__1_relaxed.cif,0.00039841235,-1.5559635080916194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(AgAu2)4_gen_3054_relaxed__1_relaxed.cif,-0.12899329,Sr(AgAu2)4_gen_3054_relaxed__1,5.2727272727272725,1.8630819574471997
CrystalLLM-no-sg,formula_SmGa3Ni5_gen_9196_relaxed__1_relaxed.cif,-0.001402244,-4.641802371124688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmGa3Ni5_gen_9196_relaxed__1_relaxed.cif,0.45429185,SmGa3Ni5_gen_9196_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_Sr2LiCd_gen_1156_relaxed__1_relaxed.cif,-0.0016008727,-4.003700363194812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2LiCd_gen_1156_relaxed__1_relaxed.cif,-0.14043674,Sr2LiCd_gen_1156_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm(DyZn)2_gen_11666_relaxed__1_relaxed.cif,-0.00092448667,-1.3119301900736784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm(DyZn)2_gen_11666_relaxed__1_relaxed.cif,-0.2037525,Sm(DyZn)2_gen_11666_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_SrSm4Tl5_gen_758_relaxed__1_relaxed.cif,-4.3347478e-05,-0.6437190963169519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSm4Tl5_gen_758_relaxed__1_relaxed.cif,-0.26775146,SrSm4Tl5_gen_758_relaxed__1,5.25,4.085033659592048
CrystalLLM-no-sg,formula_Sr2Yb4Sn2Pd_gen_8332_relaxed__1_relaxed.cif,-3.2797456e-05,-2.6794407134268017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Yb4Sn2Pd_gen_8332_relaxed__1_relaxed.cif,-0.50439394,Sr2Yb4Sn2Pd_gen_8332_relaxed__1,4.888888888888889,2.23330569358242
CrystalLLM-no-sg,formula_Sr2Eu_gen_3267_relaxed__1_relaxed.cif,-0.0028382018,-7.240503663295776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Eu_gen_3267_relaxed__1_relaxed.cif,-0.07125798,Sr2Eu_gen_3267_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sr3Ca_gen_10852_relaxed__1_relaxed.cif,-0.0017854571,7.772724702824786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Ca_gen_10852_relaxed__1_relaxed.cif,0.0068532377,Sr3Ca_gen_10852_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SmDyAgPd_gen_8787_relaxed__1_relaxed.cif,-0.00070199743,-0.8910051588604632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDyAgPd_gen_8787_relaxed__1_relaxed.cif,-0.32693264,SmDyAgPd_gen_8787_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sm4O_gen_6779_relaxed__1_relaxed.cif,-0.00020128489,-9.732749509009665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4O_gen_6779_relaxed__1_relaxed.cif,-1.8666013,Sm4O_gen_6779_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_SrBi2_gen_43_relaxed__1_relaxed.cif,0.00085138157,-1.17593071771514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrBi2_gen_43_relaxed__1_relaxed.cif,-0.56034005,SrBi2_gen_43_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sr(ZnPt)2_gen_9714_relaxed__1_relaxed.cif,-0.00029896572,-2.3590738426877578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(ZnPt)2_gen_9714_relaxed__1_relaxed.cif,-0.48278722,Sr(ZnPt)2_gen_9714_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_SmTlSe2_gen_6267_relaxed__1_relaxed.cif,-0.0007591322,-6.301834864258816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmTlSe2_gen_6267_relaxed__1_relaxed.cif,-1.4282246,SmTlSe2_gen_6267_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sm2HoCd_gen_366_relaxed__1_relaxed.cif,-0.0005674325,3.112294601708216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2HoCd_gen_366_relaxed__1_relaxed.cif,-0.14515442,Sm2HoCd_gen_366_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_SmNiB_gen_6288_relaxed__1_relaxed.cif,-0.0019777827,-1.9945128215560326e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmNiB_gen_6288_relaxed__1_relaxed.cif,-0.44059756,SmNiB_gen_6288_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Sm5Cr2Mo2N9_gen_1987_relaxed__1_relaxed.cif,-0.0004083477,-0.3593045127791347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5Cr2Mo2N9_gen_1987_relaxed__1_relaxed.cif,-0.6017129,Sm5Cr2Mo2N9_gen_1987_relaxed__1,1.7142857142857142,0.8806305718527109
CrystalLLM-no-sg,formula_TaHg2F8_gen_11232_relaxed__1_relaxed.cif,1.0001974,-2.466010317728556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaHg2F8_gen_11232_relaxed__1_relaxed.cif,-2.6768754,TaHg2F8_gen_11232_relaxed__1,2.0,1.4770978917519928
CrystalLLM-no-sg,formula_Sr(MgGa)2_gen_11699_relaxed__1_relaxed.cif,-0.0006254427,-1.7481682127003029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(MgGa)2_gen_11699_relaxed__1_relaxed.cif,-0.1723769,Sr(MgGa)2_gen_11699_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Sn3P_gen_5836_relaxed__1_relaxed.cif,0.0012994483,-0.256214923880635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn3P_gen_5836_relaxed__1_relaxed.cif,0.21335,Sn3P_gen_5836_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_ScCu4_gen_6168_relaxed__1_relaxed.cif,0.000114608556,-4.958368972181668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCu4_gen_6168_relaxed__1_relaxed.cif,0.04501626,ScCu4_gen_6168_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ScCu2_gen_10715_relaxed__1_relaxed.cif,0.00040641055,-8.05507917739362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCu2_gen_10715_relaxed__1_relaxed.cif,-0.26901367,ScCu2_gen_10715_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_ScZnPt2_gen_9334_relaxed__1_relaxed.cif,-0.001908131,-0.3793207198349542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScZnPt2_gen_9334_relaxed__1_relaxed.cif,-0.9319508,ScZnPt2_gen_9334_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Sr2In2Sn_gen_8927_relaxed__1_relaxed.cif,0.00019428134,-1.5585984973747973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2In2Sn_gen_8927_relaxed__1_relaxed.cif,-0.5505464,Sr2In2Sn_gen_8927_relaxed__1,5.6,2.154065922853802
CrystalLLM-no-sg,formula_SiAgF6_gen_4535_relaxed__1_relaxed.cif,1.0027013,-0.565914910700775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiAgF6_gen_4535_relaxed__1_relaxed.cif,-2.7422886,SiAgF6_gen_4535_relaxed__1,2.0,1.8027756377319946
CrystalLLM-no-sg,formula_Sr2CaPr_gen_9897_relaxed__1_relaxed.cif,-0.0015160963,-3.6993955916404753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CaPr_gen_9897_relaxed__1_relaxed.cif,0.16719347,Sr2CaPr_gen_9897_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_SnBiAs_gen_9040_relaxed__1_relaxed.cif,-0.0002431646,-2.445234899612852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBiAs_gen_9040_relaxed__1_relaxed.cif,-0.10111344,SnBiAs_gen_9040_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Si2PRhS6_gen_252_relaxed__1_relaxed.cif,-0.002090305,-4.223909309295218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si2PRhS6_gen_252_relaxed__1_relaxed.cif,-0.759279,Si2PRhS6_gen_252_relaxed__1,4.2,1.469693845669907
CrystalLLM-no-sg,formula_Sn2Hg3Au_gen_11395_relaxed__1_relaxed.cif,-0.00034230202,-0.7578908881419184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn2Hg3Au_gen_11395_relaxed__1_relaxed.cif,-0.011730418,Sn2Hg3Au_gen_11395_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Sm2Sc_gen_4419_relaxed__1_relaxed.cif,-0.0013266057,-0.5630487637764955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Sc_gen_4419_relaxed__1_relaxed.cif,0.11195135,Sm2Sc_gen_4419_relaxed__1,6.571428571428571,2.498979383505129
CrystalLLM-no-sg,formula_TaHOs3_gen_8580_relaxed__1_relaxed.cif,-0.003195569,-9.44848019464831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaHOs3_gen_8580_relaxed__1_relaxed.cif,-0.09921086,TaHOs3_gen_8580_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_ScBeSi_gen_7577_relaxed__1_relaxed.cif,-0.00038686395,-2.0340852879683042e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScBeSi_gen_7577_relaxed__1_relaxed.cif,-0.6181493,ScBeSi_gen_7577_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_SrTl2Cd_gen_10976_relaxed__1_relaxed.cif,-0.0027500167,-0.3426257931148711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTl2Cd_gen_10976_relaxed__1_relaxed.cif,-0.29332852,SrTl2Cd_gen_10976_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm2ErHg3_gen_9770_relaxed__1_relaxed.cif,-0.0014373288,-5.8156239346147295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2ErHg3_gen_9770_relaxed__1_relaxed.cif,-0.34892917,Sm2ErHg3_gen_9770_relaxed__1,6.333333333333333,1.7950549357115013
CrystalLLM-no-sg,formula_Sr2CdHg_gen_284_relaxed__1_relaxed.cif,-0.0019889511,-4.406484434909128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CdHg_gen_284_relaxed__1_relaxed.cif,-0.41049835,Sr2CdHg_gen_284_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sc5Au3_gen_1237_relaxed__1_relaxed.cif,0.00019377843,-0.6608799794779173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5Au3_gen_1237_relaxed__1_relaxed.cif,-0.7615545,Sc5Au3_gen_1237_relaxed__1,6.555555555555555,1.5713484026367723
CrystalLLM-no-sg,formula_Ta5Re2Mo3W2_gen_10791_relaxed__1_relaxed.cif,0.0002734065,-3.549222509469283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta5Re2Mo3W2_gen_10791_relaxed__1_relaxed.cif,1.1197363,Ta5Re2Mo3W2_gen_10791_relaxed__1,4.0,1.5374122295716148
CrystalLLM-no-sg,formula_Sm3TmSnC2_gen_4364_relaxed__1_relaxed.cif,0.000529781,-5.855152277578279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3TmSnC2_gen_4364_relaxed__1_relaxed.cif,0.58067214,Sm3TmSnC2_gen_4364_relaxed__1,6.285714285714286,2.1852940772540506
CrystalLLM-no-sg,formula_Sr(CdIn)2_gen_9755_relaxed__1_relaxed.cif,-0.0024673454,-0.7062407086723526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(CdIn)2_gen_9755_relaxed__1_relaxed.cif,-0.27717784,Sr(CdIn)2_gen_9755_relaxed__1,6.4,2.8000000000000003
CrystalLLM-no-sg,formula_Sm2GaSi_gen_9802_relaxed__1_relaxed.cif,-0.00034099072,-1.9781220011794416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2GaSi_gen_9802_relaxed__1_relaxed.cif,-0.63095117,Sm2GaSi_gen_9802_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SiHgAu_gen_1597_relaxed__1_relaxed.cif,-0.00020761043,-0.620610345730083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiHgAu_gen_1597_relaxed__1_relaxed.cif,0.0072980076,SiHgAu_gen_1597_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_Sm4RuAu_gen_10653_relaxed__1_relaxed.cif,-0.00073996186,-8.268131543762709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4RuAu_gen_10653_relaxed__1_relaxed.cif,-0.21659169,Sm4RuAu_gen_10653_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_SrAl4Zn_gen_10122_relaxed__1_relaxed.cif,-0.0005128011,-7.240480246115802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAl4Zn_gen_10122_relaxed__1_relaxed.cif,-0.2522423,SrAl4Zn_gen_10122_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Sm3IrPt2_gen_6443_relaxed__1_relaxed.cif,-0.000659395,-6.814113515419654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3IrPt2_gen_6443_relaxed__1_relaxed.cif,-1.010705,Sm3IrPt2_gen_6443_relaxed__1,8.0,1.0
CrystalLLM-no-sg,formula_Sr(CeSe2)2_gen_5341_relaxed__1_relaxed.cif,0.0044686794,-2.5683488849267584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(CeSe2)2_gen_5341_relaxed__1_relaxed.cif,-2.0234516,Sr(CeSe2)2_gen_5341_relaxed__1,2.0,1.6903085094570331
CrystalLLM-no-sg,formula_SiAs3_gen_5646_relaxed__1_relaxed.cif,-0.0014440194,-4.018575670976708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiAs3_gen_5646_relaxed__1_relaxed.cif,0.24132839,SiAs3_gen_5646_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SrLi9Ca2_gen_875_relaxed__1_relaxed.cif,-0.003325764,-2.545659974318927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi9Ca2_gen_875_relaxed__1_relaxed.cif,0.023839027,SrLi9Ca2_gen_875_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Sm2Rh2Pb_gen_7004_relaxed__1_relaxed.cif,-0.00019964948,-0.2916624631600729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Rh2Pb_gen_7004_relaxed__1_relaxed.cif,-0.6533042,Sm2Rh2Pb_gen_7004_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_Sm(GaAu)2_gen_8295_relaxed__1_relaxed.cif,0.00034835935,-2.070538418559888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm(GaAu)2_gen_8295_relaxed__1_relaxed.cif,-0.5144801,Sm(GaAu)2_gen_8295_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_SmCuAgTe3_gen_3334_relaxed__1_relaxed.cif,0.013141302,-33.55038101263375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmCuAgTe3_gen_3334_relaxed__1_relaxed.cif,-0.6511651,SmCuAgTe3_gen_3334_relaxed__1,1.8,1.469693845669907
CrystalLLM-no-sg,formula_Ta4HC2N_gen_1731_relaxed__1_relaxed.cif,-0.0007848926,-11.011987876155162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta4HC2N_gen_1731_relaxed__1_relaxed.cif,-0.7507353,Ta4HC2N_gen_1731_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sc6Si2TeSe3_gen_916_relaxed__1_relaxed.cif,0.9983964,-0.0538029640406031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc6Si2TeSe3_gen_916_relaxed__1_relaxed.cif,-1.6403881,Sc6Si2TeSe3_gen_916_relaxed__1,4.357142857142857,1.287696884094282
CrystalLLM-no-sg,formula_SrCeN2_gen_9741_relaxed__1_relaxed.cif,1.00098,-4.038212077673492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCeN2_gen_9741_relaxed__1_relaxed.cif,-1.3322062,SrCeN2_gen_9741_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Sr2Sc(H4Rh)3_gen_3977_relaxed__1_relaxed.cif,-0.001241371,-2.938306301288667e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Sc(H4Rh)3_gen_3977_relaxed__1_relaxed.cif,-0.4843614,Sr2Sc(H4Rh)3_gen_3977_relaxed__1,3.2,1.4696938456699067
CrystalLLM-no-sg,formula_TaMo_gen_9232_relaxed__1_relaxed.cif,6.394833e-05,-2.0007492900409902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMo_gen_9232_relaxed__1_relaxed.cif,-0.085049406,TaMo_gen_9232_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrLiAgPd_gen_5156_relaxed__1_relaxed.cif,-0.000803642,-0.6721240036591661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiAgPd_gen_5156_relaxed__1_relaxed.cif,-0.4959554,SrLiAgPd_gen_5156_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sm6TlRh2Br3_gen_2081_relaxed__1_relaxed.cif,-0.00018458813,-0.0552776204162839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6TlRh2Br3_gen_2081_relaxed__1_relaxed.cif,-1.2657183,Sm6TlRh2Br3_gen_2081_relaxed__1,4.6,1.42828568570857
CrystalLLM-no-sg,formula_Sr2TlBiS4_gen_2789_relaxed__1_relaxed.cif,-0.0019861609,-3.673346337255578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2TlBiS4_gen_2789_relaxed__1_relaxed.cif,-1.5609108,Sr2TlBiS4_gen_2789_relaxed__1,5.6,1.4966629547095764
CrystalLLM-no-sg,formula_SmYGa2_gen_9703_relaxed__1_relaxed.cif,-0.00042541325,-0.6317896050120544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmYGa2_gen_9703_relaxed__1_relaxed.cif,-0.6449392,SmYGa2_gen_9703_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_SmInCuHg_gen_4129_relaxed__1_relaxed.cif,-0.0012526438,-1.0502848071221322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmInCuHg_gen_4129_relaxed__1_relaxed.cif,-0.25621405,SmInCuHg_gen_4129_relaxed__1,6.0,1.7320508075688772
CrystalLLM-no-sg,formula_Sr2LaTl_gen_6497_relaxed__1_relaxed.cif,-0.0011596382,-0.9248356811225604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2LaTl_gen_6497_relaxed__1_relaxed.cif,-0.10948789,Sr2LaTl_gen_6497_relaxed__1,6.333333333333333,1.9720265943665387
CrystalLLM-no-sg,formula_SmSi2Ni_gen_2776_relaxed__1_relaxed.cif,0.00013219938,-0.3408582262156652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmSi2Ni_gen_2776_relaxed__1_relaxed.cif,-0.6415707,SmSi2Ni_gen_2776_relaxed__1,3.5,2.5
CrystalLLM-no-sg,formula_Sm3I2O3_gen_2371_relaxed__1_relaxed.cif,-0.0009256974,-8.645330263947939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3I2O3_gen_2371_relaxed__1_relaxed.cif,-2.0575957,Sm3I2O3_gen_2371_relaxed__1,3.75,2.9895651857753496
CrystalLLM-no-sg,formula_Sm2CrP3Rh4_gen_3626_relaxed__1_relaxed.cif,6.474927e-05,-7.0430084253126735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2CrP3Rh4_gen_3626_relaxed__1_relaxed.cif,-0.88943434,Sm2CrP3Rh4_gen_3626_relaxed__1,3.6666666666666665,1.5634719199411433
CrystalLLM-no-sg,formula_Sr(GePd)2_gen_9414_relaxed__1_relaxed.cif,0.0010014661,-1.2660863819001366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(GePd)2_gen_9414_relaxed__1_relaxed.cif,-0.6808622,Sr(GePd)2_gen_9414_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Sr3BiAs_gen_7890_relaxed__1_relaxed.cif,-0.0011382215,-7.027633797868658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3BiAs_gen_7890_relaxed__1_relaxed.cif,-0.8764173,Sr3BiAs_gen_7890_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_ScTiAl11Co4Pd3_gen_5960_relaxed__1_relaxed.cif,0.00014727935,-2.449118142046866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTiAl11Co4Pd3_gen_5960_relaxed__1_relaxed.cif,-0.7351042,ScTiAl11Co4Pd3_gen_5960_relaxed__1,4.45,1.6575584454250776
CrystalLLM-no-sg,formula_Sr3Dy4TiN8_gen_642_relaxed__1_relaxed.cif,0.99892163,-5.82692463349638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Dy4TiN8_gen_642_relaxed__1_relaxed.cif,-0.84004843,Sr3Dy4TiN8_gen_642_relaxed__1,3.0,2.8535691936340255
CrystalLLM-no-sg,formula_SrSm2Au_gen_11983_relaxed__1_relaxed.cif,0.0005134754,5.737823864393486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSm2Au_gen_11983_relaxed__1_relaxed.cif,-0.41245443,SrSm2Au_gen_11983_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Sr2LiHg_gen_8150_relaxed__1_relaxed.cif,-0.002596423,-1.0064446139483516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2LiHg_gen_8150_relaxed__1_relaxed.cif,-0.30198455,Sr2LiHg_gen_8150_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Sm3Al8Cd_gen_11830_relaxed__1_relaxed.cif,-0.00020568445,-1.7244245514119896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Al8Cd_gen_11830_relaxed__1_relaxed.cif,-0.3831442,Sm3Al8Cd_gen_11830_relaxed__1,8.545454545454545,3.6770451665739423
CrystalLLM-no-sg,formula_Sm2BiHO_gen_4961_relaxed__1_relaxed.cif,-0.00044566393,-20.01204485974253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2BiHO_gen_4961_relaxed__1_relaxed.cif,-0.9239278,Sm2BiHO_gen_4961_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_Sr7Cu3Si2_gen_5444_relaxed__1_relaxed.cif,-0.001141388,-2.832055825087294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr7Cu3Si2_gen_5444_relaxed__1_relaxed.cif,-0.16128573,Sr7Cu3Si2_gen_5444_relaxed__1,4.666666666666667,1.4907119849998598
CrystalLLM-no-sg,formula_SrLiPr2_gen_4103_relaxed__1_relaxed.cif,-0.0013997108,-1.4383469925329322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiPr2_gen_4103_relaxed__1_relaxed.cif,1.099133,SrLiPr2_gen_4103_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_ScCdInHg_gen_8827_relaxed__1_relaxed.cif,-0.00037793815,-2.2683679426806584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCdInHg_gen_8827_relaxed__1_relaxed.cif,-0.071649864,ScCdInHg_gen_8827_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SmEr4Sn_gen_5018_relaxed__1_relaxed.cif,6.693974e-05,-1.9801294463836707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmEr4Sn_gen_5018_relaxed__1_relaxed.cif,-0.74689126,SmEr4Sn_gen_5018_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Sr3Ga5Pt3_gen_2394_relaxed__1_relaxed.cif,0.00034116954,-2.016332743238133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Ga5Pt3_gen_2394_relaxed__1_relaxed.cif,-0.7177409,Sr3Ga5Pt3_gen_2394_relaxed__1,1.8,1.4696938456699071
CrystalLLM-no-sg,formula_Sc5Pb_gen_548_relaxed__1_relaxed.cif,-0.0010931045,-2.9975547894645165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5Pb_gen_548_relaxed__1_relaxed.cif,-0.20198947,Sc5Pb_gen_548_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_SrAs2Pd_gen_2188_relaxed__1_relaxed.cif,-0.00035464764,-5.41793151107071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAs2Pd_gen_2188_relaxed__1_relaxed.cif,-0.771356,SrAs2Pd_gen_2188_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_Sr2In3BiPd4_gen_933_relaxed__1_relaxed.cif,3.861636e-05,-0.6240823196243308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2In3BiPd4_gen_933_relaxed__1_relaxed.cif,-0.5352075,Sr2In3BiPd4_gen_933_relaxed__1,6.8,3.867815921162743
CrystalLLM-no-sg,formula_Sr2LiCdAu2_gen_5913_relaxed__1_relaxed.cif,-0.0023804605,-0.0108901087003981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2LiCdAu2_gen_5913_relaxed__1_relaxed.cif,-0.6208101,Sr2LiCdAu2_gen_5913_relaxed__1,3.8333333333333335,0.8975274678557507
CrystalLLM-no-sg,formula_SrLi6Ca5_gen_5784_relaxed__1_relaxed.cif,-0.0017881468,-4.272194554356701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi6Ca5_gen_5784_relaxed__1_relaxed.cif,0.0048470497,SrLi6Ca5_gen_5784_relaxed__1,6.4,2.8000000000000003
CrystalLLM-no-sg,formula_Sm4CNF2_gen_7343_relaxed__1_relaxed.cif,0.0010505542,-9.538975445620624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4CNF2_gen_7343_relaxed__1_relaxed.cif,-0.8478365,Sm4CNF2_gen_7343_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-no-sg,formula_Ta3CrS8_gen_7400_relaxed__1_relaxed.cif,-0.0008518845,-1.943647114710784e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta3CrS8_gen_7400_relaxed__1_relaxed.cif,-1.2582829,Ta3CrS8_gen_7400_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_SeBr2_gen_241_relaxed__1_relaxed.cif,0.9974028,-0.2949914380889564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SeBr2_gen_241_relaxed__1_relaxed.cif,-0.48001006,SeBr2_gen_241_relaxed__1,1.25,0.4330127018922193
CrystalLLM-no-sg,formula_SmDy6Te5_gen_4448_relaxed__1_relaxed.cif,-0.00072492287,-2.331510904294932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy6Te5_gen_4448_relaxed__1_relaxed.cif,-1.0532113,SmDy6Te5_gen_4448_relaxed__1,6.0,1.5275252316519468
CrystalLLM-no-sg,formula_Sr4Ho2TmPt5_gen_9442_relaxed__1_relaxed.cif,-0.0010174215,-1.753486701352993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Ho2TmPt5_gen_9442_relaxed__1_relaxed.cif,-0.8006325,Sr4Ho2TmPt5_gen_9442_relaxed__1,4.363636363636363,3.4712514712794147
CrystalLLM-no-sg,formula_Sr(TlPd2)2_gen_11322_relaxed__1_relaxed.cif,-0.0012122281,-1.8640875792321787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(TlPd2)2_gen_11322_relaxed__1_relaxed.cif,-0.34346107,Sr(TlPd2)2_gen_11322_relaxed__1,2.5714285714285716,1.293626448305345
CrystalLLM-no-sg,formula_Sr3Ca5Rh2_gen_8266_relaxed__1_relaxed.cif,-0.0016319491,-3.7231149559168832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Ca5Rh2_gen_8266_relaxed__1_relaxed.cif,-0.40752608,Sr3Ca5Rh2_gen_8266_relaxed__1,3.5833333333333335,1.3202482931462383
CrystalLLM-no-sg,formula_Sn2SbS4_gen_2297_relaxed__1_relaxed.cif,0.0030040778,-10.814049536398274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn2SbS4_gen_2297_relaxed__1_relaxed.cif,-0.38026083,Sn2SbS4_gen_2297_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_SmErPd2_gen_4635_relaxed__1_relaxed.cif,-0.00013428554,-2.3152064278109163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmErPd2_gen_4635_relaxed__1_relaxed.cif,-0.65928626,SmErPd2_gen_4635_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Sr2In6Rh_gen_10608_relaxed__1_relaxed.cif,0.0003432706,-2.0669781516648214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2In6Rh_gen_10608_relaxed__1_relaxed.cif,-0.352467,Sr2In6Rh_gen_10608_relaxed__1,4.857142857142857,0.832993127835043
CrystalLLM-no-sg,formula_SmSiRh_gen_2111_relaxed__1_relaxed.cif,0.00055050105,-1.3475782187514844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmSiRh_gen_2111_relaxed__1_relaxed.cif,-0.9672122,SmSiRh_gen_2111_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Sr8ZnIn2_gen_522_relaxed__1_relaxed.cif,-0.0036392584,-0.0241179886932567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr8ZnIn2_gen_522_relaxed__1_relaxed.cif,-0.21348685,Sr8ZnIn2_gen_522_relaxed__1,3.8333333333333335,1.3437096247164249
CrystalLLM-no-sg,formula_SmBIrN_gen_10249_relaxed__1_relaxed.cif,-4.775822e-06,-2.337799786358125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmBIrN_gen_10249_relaxed__1_relaxed.cif,-0.64620286,SmBIrN_gen_10249_relaxed__1,2.75,1.7853571071357126
CrystalLLM-no-sg,formula_Sm5In_gen_6640_relaxed__1_relaxed.cif,-2.5369227e-05,-8.300100749214479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5In_gen_6640_relaxed__1_relaxed.cif,-0.24820824,Sm5In_gen_6640_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr2CuO3_gen_7746_relaxed__1_relaxed.cif,-0.0023471639,-6.2649840597873645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CuO3_gen_7746_relaxed__1_relaxed.cif,-2.2073514,Sr2CuO3_gen_7746_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_Sm5Er7Mg2_gen_1657_relaxed__1_relaxed.cif,-0.00073551387,-0.7396453182334105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5Er7Mg2_gen_1657_relaxed__1_relaxed.cif,0.021303475,Sm5Er7Mg2_gen_1657_relaxed__1,10.0,2.0701966780270626
CrystalLLM-no-sg,formula_SrLi2V3F12_gen_7150_relaxed__1_relaxed.cif,1.001082,-0.167346345546542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi2V3F12_gen_7150_relaxed__1_relaxed.cif,-3.3272107,SrLi2V3F12_gen_7150_relaxed__1,2.7777777777777777,1.4358719981466763
CrystalLLM-no-sg,formula_Sr4Al3_gen_4866_relaxed__1_relaxed.cif,-0.00085706636,-0.4818806549348391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Al3_gen_4866_relaxed__1_relaxed.cif,-0.09535201,Sr4Al3_gen_4866_relaxed__1,6.333333333333333,4.921607686744467
CrystalLLM-no-sg,formula_Sr2Zn7Rh_gen_6950_relaxed__1_relaxed.cif,-0.00065757334,-1.817544254923947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Zn7Rh_gen_6950_relaxed__1_relaxed.cif,-0.26724792,Sr2Zn7Rh_gen_6950_relaxed__1,5.2,2.227105745132009
CrystalLLM-no-sg,formula_Sc5In7_gen_5164_relaxed__1_relaxed.cif,-0.00015599653,-3.415069275083096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5In7_gen_5164_relaxed__1_relaxed.cif,0.29999194,Sc5In7_gen_5164_relaxed__1,4.2,0.9797958971132713
CrystalLLM-no-sg,formula_SrSmNO_gen_3569_relaxed__1_relaxed.cif,0.0002701506,-1.1051393250531233e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSmNO_gen_3569_relaxed__1_relaxed.cif,-2.0096467,SrSmNO_gen_3569_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Sr2Cu_gen_11366_relaxed__1_relaxed.cif,-0.0014605373,-1.304308734525554e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Cu_gen_11366_relaxed__1_relaxed.cif,-0.08406559,Sr2Cu_gen_11366_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sm5Bi4Ir_gen_8058_relaxed__1_relaxed.cif,-0.0011279806,-0.9450687294921029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5Bi4Ir_gen_8058_relaxed__1_relaxed.cif,-0.80964243,Sm5Bi4Ir_gen_8058_relaxed__1,4.8,1.4
CrystalLLM-no-sg,formula_Sr2Be(GaPd)8_gen_8078_relaxed__1_relaxed.cif,-7.535145e-05,-1.9234535447497247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Be(GaPd)8_gen_8078_relaxed__1_relaxed.cif,-0.6125996,Sr2Be(GaPd)8_gen_8078_relaxed__1,6.352941176470588,3.8644865189780804
CrystalLLM-no-sg,formula_Si3Sn2_gen_4245_relaxed__1_relaxed.cif,0.0010433272,-0.5878876665288845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si3Sn2_gen_4245_relaxed__1_relaxed.cif,0.18537104,Si3Sn2_gen_4245_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_SrLiEuAu3_gen_564_relaxed__1_relaxed.cif,0.0015141927,-8.067958843702517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiEuAu3_gen_564_relaxed__1_relaxed.cif,-0.6750897,SrLiEuAu3_gen_564_relaxed__1,4.666666666666667,2.68741924943285
CrystalLLM-no-sg,formula_SmDy2Tm3In2_gen_3840_relaxed__1_relaxed.cif,-0.00021991879,-2.3129097629716786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy2Tm3In2_gen_3840_relaxed__1_relaxed.cif,0.8238784,SmDy2Tm3In2_gen_3840_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Sr2TiS3O_gen_2437_relaxed__1_relaxed.cif,-0.0001264736,-5.650966209810755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2TiS3O_gen_2437_relaxed__1_relaxed.cif,-2.052396,Sr2TiS3O_gen_2437_relaxed__1,1.2857142857142858,0.45175395145262565
CrystalLLM-no-sg,formula_SmLuCu2_gen_5553_relaxed__1_relaxed.cif,-0.00061071664,-8.269860382682579e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmLuCu2_gen_5553_relaxed__1_relaxed.cif,-0.20098291,SmLuCu2_gen_5553_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_SmEr2ZrP4_gen_4740_relaxed__1_relaxed.cif,-0.0010415316,-1.9751496499130703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmEr2ZrP4_gen_4740_relaxed__1_relaxed.cif,-1.469361,SmEr2ZrP4_gen_4740_relaxed__1,4.0,2.29128784747792
CrystalLLM-no-sg,formula_SrTl3AgTe6_gen_11956_relaxed__1_relaxed.cif,0.0010528862,-1.821987004727326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTl3AgTe6_gen_11956_relaxed__1_relaxed.cif,-0.7443731,SrTl3AgTe6_gen_11956_relaxed__1,3.111111111111111,0.8748897637790901
CrystalLLM-no-sg,formula_Sr2CaZn3Pt4_gen_3350_relaxed__1_relaxed.cif,-0.0007750243,-4.150479259293511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CaZn3Pt4_gen_3350_relaxed__1_relaxed.cif,-0.67206657,Sr2CaZn3Pt4_gen_3350_relaxed__1,2.6,0.9165151389911679
CrystalLLM-no-sg,formula_SrLaTl2_gen_6979_relaxed__1_relaxed.cif,-0.0009759478,-1.6707042846579482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLaTl2_gen_6979_relaxed__1_relaxed.cif,-0.41592613,SrLaTl2_gen_6979_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm3(Al2Rh)2_gen_6014_relaxed__1_relaxed.cif,-0.00018749386,-1.810557167291044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3(Al2Rh)2_gen_6014_relaxed__1_relaxed.cif,-0.68809414,Sm3(Al2Rh)2_gen_6014_relaxed__1,6.444444444444445,5.123174170399335
CrystalLLM-no-sg,formula_SmSbI_gen_4955_relaxed__1_relaxed.cif,0.005905982,-1.6418136759891062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmSbI_gen_4955_relaxed__1_relaxed.cif,-1.2088939,SmSbI_gen_4955_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Sm4(AlPt)7_gen_9439_relaxed__1_relaxed.cif,-0.00047468767,-2.772565546418005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4(AlPt)7_gen_9439_relaxed__1_relaxed.cif,-1.006149,Sm4(AlPt)7_gen_9439_relaxed__1,4.4,2.5768197453450252
CrystalLLM-no-sg,formula_SrHoAu2_gen_3203_relaxed__1_relaxed.cif,-0.00040212646,-7.379536127319718e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrHoAu2_gen_3203_relaxed__1_relaxed.cif,-0.84776294,SrHoAu2_gen_3203_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Sr2Zn3SbPd4_gen_2310_relaxed__1_relaxed.cif,-2.0563602e-06,-0.0246900524866343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Zn3SbPd4_gen_2310_relaxed__1_relaxed.cif,-0.668501,Sr2Zn3SbPd4_gen_2310_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Si2Rh3W_gen_7040_relaxed__1_relaxed.cif,0.00035738572,-2.9087360746787505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si2Rh3W_gen_7040_relaxed__1_relaxed.cif,-0.54115295,Si2Rh3W_gen_7040_relaxed__1,5.333333333333333,3.7712361663282534
CrystalLLM-no-sg,formula_SiB(OsW)2_gen_10646_relaxed__1_relaxed.cif,-0.0008087009,-4.492864315182756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiB(OsW)2_gen_10646_relaxed__1_relaxed.cif,0.90535045,SiB(OsW)2_gen_10646_relaxed__1,5.75,1.299038105676658
CrystalLLM-no-sg,formula_Sr2BiPt4Pb3_gen_10141_relaxed__1_relaxed.cif,-0.0007948652,-0.7565854616705273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2BiPt4Pb3_gen_10141_relaxed__1_relaxed.cif,-0.6356295,Sr2BiPt4Pb3_gen_10141_relaxed__1,6.5,2.3979157616563596
CrystalLLM-no-sg,formula_SnBiPd_gen_5909_relaxed__1_relaxed.cif,0.0012300722,-1.7269855484097574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBiPd_gen_5909_relaxed__1_relaxed.cif,-0.2898484,SnBiPd_gen_5909_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_SrLi7Sn3_gen_7020_relaxed__1_relaxed.cif,0.0025357902,-6.380080356540744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi7Sn3_gen_7020_relaxed__1_relaxed.cif,-0.17725122,SrLi7Sn3_gen_7020_relaxed__1,4.454545454545454,3.5255853508482393
CrystalLLM-no-sg,formula_Sr3As3Pd5_gen_11663_relaxed__1_relaxed.cif,0.00056353584,-2.8147124371289345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3As3Pd5_gen_11663_relaxed__1_relaxed.cif,-0.68281174,Sr3As3Pd5_gen_11663_relaxed__1,3.3333333333333335,1.4142135623730951
CrystalLLM-no-sg,formula_SrGa2Au_gen_159_relaxed__1_relaxed.cif,-0.0008362159,-2.3089557829723084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGa2Au_gen_159_relaxed__1_relaxed.cif,-0.5936008,SrGa2Au_gen_159_relaxed__1,3.75,1.6393596310755
CrystalLLM-no-sg,formula_Sr8Li3Pt_gen_2465_relaxed__1_relaxed.cif,-0.001630146,-0.0029879034370153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr8Li3Pt_gen_2465_relaxed__1_relaxed.cif,-0.26293665,Sr8Li3Pt_gen_2465_relaxed__1,8.2,3.249615361854384
CrystalLLM-no-sg,formula_SrCa(MgTl)2_gen_127_relaxed__1_relaxed.cif,-0.0029181018,-2.0821538351000406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa(MgTl)2_gen_127_relaxed__1_relaxed.cif,-0.13677526,SrCa(MgTl)2_gen_127_relaxed__1,4.25,2.9047375096555625
CrystalLLM-no-sg,formula_Sr4EuBi4O11_gen_6653_relaxed__1_relaxed.cif,-0.0041715875,-9.382944888662893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4EuBi4O11_gen_6653_relaxed__1_relaxed.cif,-2.1261244,Sr4EuBi4O11_gen_6653_relaxed__1,5.333333333333333,2.9814239699997196
CrystalLLM-no-sg,formula_SrAl2GeAu_gen_2686_relaxed__1_relaxed.cif,0.0011867583,-3.2064117765282845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAl2GeAu_gen_2686_relaxed__1_relaxed.cif,0.25696847,SrAl2GeAu_gen_2686_relaxed__1,3.2,2.0396078054371136
CrystalLLM-no-sg,formula_Sm3Dy7Tl_gen_2229_relaxed__1_relaxed.cif,-0.0004605651,-0.897928607431442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Dy7Tl_gen_2229_relaxed__1_relaxed.cif,-0.094242126,Sm3Dy7Tl_gen_2229_relaxed__1,4.181818181818182,1.5850541612875177
CrystalLLM-no-sg,formula_Sm2Hf2O7_gen_2586_relaxed__1_relaxed.cif,0.99772406,-8.122617122606318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Hf2O7_gen_2586_relaxed__1_relaxed.cif,-3.298657,Sm2Hf2O7_gen_2586_relaxed__1,2.3333333333333335,1.5456030825826172
CrystalLLM-no-sg,formula_Sr7Ge2As_gen_8661_relaxed__1_relaxed.cif,-0.0017562099,-0.7806609324813282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr7Ge2As_gen_8661_relaxed__1_relaxed.cif,-0.694947,Sr7Ge2As_gen_8661_relaxed__1,4.222222222222222,1.314684396244359
CrystalLLM-no-sg,formula_SmTe3_gen_9301_relaxed__1_relaxed.cif,-0.0012729801,-1.7562951882820284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmTe3_gen_9301_relaxed__1_relaxed.cif,-0.5410296,SmTe3_gen_9301_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr2Ge2Ir2C_gen_11727_relaxed__1_relaxed.cif,0.0007612482,-0.9181442896484908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Ge2Ir2C_gen_11727_relaxed__1_relaxed.cif,-0.5031102,Sr2Ge2Ir2C_gen_11727_relaxed__1,3.0,1.5811388300841898
CrystalLLM-no-sg,formula_Sm3AlCdAu4_gen_3573_relaxed__1_relaxed.cif,0.0005924292,-1.893736191319496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3AlCdAu4_gen_3573_relaxed__1_relaxed.cif,-0.5345304,Sm3AlCdAu4_gen_3573_relaxed__1,4.875,3.9191038516477206
CrystalLLM-no-sg,formula_ScCd(SnRh2)2_gen_1570_relaxed__1_relaxed.cif,-0.0012362599,-3.100610348566925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCd(SnRh2)2_gen_1570_relaxed__1_relaxed.cif,-0.2124545,ScCd(SnRh2)2_gen_1570_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_SmCo4Hg_gen_2240_relaxed__1_relaxed.cif,-0.0016154349,-7.879782823736563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmCo4Hg_gen_2240_relaxed__1_relaxed.cif,0.07955007,SmCo4Hg_gen_2240_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrSmTlIn_gen_10056_relaxed__1_relaxed.cif,-0.0011386424,-0.9276798517665326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSmTlIn_gen_10056_relaxed__1_relaxed.cif,-0.3641003,SrSmTlIn_gen_10056_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_ScTaVOs_gen_661_relaxed__1_relaxed.cif,0.00020314008,-5.299830463146128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTaVOs_gen_661_relaxed__1_relaxed.cif,0.5196302,ScTaVOs_gen_661_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr2Ag3Pd2_gen_7164_relaxed__1_relaxed.cif,-0.00093629584,-0.8431171033204068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Ag3Pd2_gen_7164_relaxed__1_relaxed.cif,-0.48452082,Sr2Ag3Pd2_gen_7164_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_SrLa2Zn_gen_8183_relaxed__1_relaxed.cif,-0.001014132,-2.7632458917082743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLa2Zn_gen_8183_relaxed__1_relaxed.cif,0.297482,SrLa2Zn_gen_8183_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Sr2AsP3Pt4_gen_11817_relaxed__1_relaxed.cif,-0.0011466257,-0.0248675227534106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2AsP3Pt4_gen_11817_relaxed__1_relaxed.cif,-0.9114065,Sr2AsP3Pt4_gen_11817_relaxed__1,6.0,4.876246279442598
CrystalLLM-no-sg,formula_SrNdAg_gen_8330_relaxed__1_relaxed.cif,-0.00020262599,-0.7593615805956224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrNdAg_gen_8330_relaxed__1_relaxed.cif,-0.10810129,SrNdAg_gen_8330_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Sm2(Ho3Sc)3_gen_3242_relaxed__1_relaxed.cif,-0.0015851744,-2.2085615259043605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2(Ho3Sc)3_gen_3242_relaxed__1_relaxed.cif,0.82063663,Sm2(Ho3Sc)3_gen_3242_relaxed__1,4.166666666666667,2.3392781412696997
CrystalLLM-no-sg,formula_SnBi_gen_829_relaxed__1_relaxed.cif,0.0018150285,-0.6787897455426813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBi_gen_829_relaxed__1_relaxed.cif,-0.0016341507,SnBi_gen_829_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SrCa5(RhO6)2_gen_5324_relaxed__1_relaxed.cif,-0.0029217787,-8.301346842594796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa5(RhO6)2_gen_5324_relaxed__1_relaxed.cif,-1.4531398,SrCa5(RhO6)2_gen_5324_relaxed__1,3.4444444444444446,1.7069212773041351
CrystalLLM-no-sg,formula_SrCaGaPb2_gen_8926_relaxed__1_relaxed.cif,-0.0019570142,-0.7586175026148156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaGaPb2_gen_8926_relaxed__1_relaxed.cif,-0.3525154,SrCaGaPb2_gen_8926_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_Sm9Al5_gen_5828_relaxed__1_relaxed.cif,0.0004698895,-3.879345139528804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm9Al5_gen_5828_relaxed__1_relaxed.cif,-0.34120855,Sm9Al5_gen_5828_relaxed__1,4.5,0.8660254037844386
CrystalLLM-no-sg,formula_Sr3Sn4_gen_10512_relaxed__1_relaxed.cif,-0.00011013821,-1.4208287837452402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Sn4_gen_10512_relaxed__1_relaxed.cif,-0.61485803,Sr3Sn4_gen_10512_relaxed__1,2.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_Sm3Pt2Rh_gen_11838_relaxed__1_relaxed.cif,-0.001180198,-2.736985697114375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Pt2Rh_gen_11838_relaxed__1_relaxed.cif,-0.93949187,Sm3Pt2Rh_gen_11838_relaxed__1,4.666666666666667,3.34995854037363
CrystalLLM-no-sg,formula_SrLiZnCu_gen_3440_relaxed__1_relaxed.cif,-0.0024152622,-1.1117427308513466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiZnCu_gen_3440_relaxed__1_relaxed.cif,-0.06625612,SrLiZnCu_gen_3440_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Sr2SiSnPd6_gen_11016_relaxed__1_relaxed.cif,0.0010080561,-1.1144597891918997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2SiSnPd6_gen_11016_relaxed__1_relaxed.cif,-0.7178055,Sr2SiSnPd6_gen_11016_relaxed__1,4.2,4.354308211415448
CrystalLLM-no-sg,formula_SmRhPb_gen_9929_relaxed__1_relaxed.cif,-0.0012426302,-1.127820980284779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmRhPb_gen_9929_relaxed__1_relaxed.cif,-0.5616319,SmRhPb_gen_9929_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_SmY2Er_gen_1500_relaxed__1_relaxed.cif,-0.0011033975,-8.98947685190858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmY2Er_gen_1500_relaxed__1_relaxed.cif,0.02762343,SmY2Er_gen_1500_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Sm3SiHg_gen_11036_relaxed__1_relaxed.cif,-0.001317881,-1.22116021868765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3SiHg_gen_11036_relaxed__1_relaxed.cif,-0.5248604,Sm3SiHg_gen_11036_relaxed__1,2.8,1.6
CrystalLLM-no-sg,formula_Sr3(Li2Cd)2_gen_7231_relaxed__1_relaxed.cif,-0.0039768666,-1.3885851036230932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3(Li2Cd)2_gen_7231_relaxed__1_relaxed.cif,-0.17289667,Sr3(Li2Cd)2_gen_7231_relaxed__1,6.0,2.2677868380553634
CrystalLLM-no-sg,formula_Sm6Si2SeBr3_gen_4844_relaxed__1_relaxed.cif,0.0018509142,-1.386476328135017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6Si2SeBr3_gen_4844_relaxed__1_relaxed.cif,-1.6349261,Sm6Si2SeBr3_gen_4844_relaxed__1,4.0,1.3587324409735149
CrystalLLM-no-sg,formula_SrTl2HgSe4_gen_11889_relaxed__1_relaxed.cif,0.3092259,-0.9434426695655144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTl2HgSe4_gen_11889_relaxed__1_relaxed.cif,-0.9455395,SrTl2HgSe4_gen_11889_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Sm3Mg2In_gen_6492_relaxed__1_relaxed.cif,-0.0003829673,-7.221593523587623e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Mg2In_gen_6492_relaxed__1_relaxed.cif,-0.18773456,Sm3Mg2In_gen_6492_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ScSiOs_gen_11991_relaxed__1_relaxed.cif,0.00021893531,-3.905636020358749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScSiOs_gen_11991_relaxed__1_relaxed.cif,-0.76929295,ScSiOs_gen_11991_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_SrCa2HgN_gen_3848_relaxed__1_relaxed.cif,1.0031784,-3.7448152877077376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa2HgN_gen_3848_relaxed__1_relaxed.cif,-0.7180227,SrCa2HgN_gen_3848_relaxed__1,3.6,1.4966629547095767
CrystalLLM-no-sg,formula_Sm4CNO2_gen_10131_relaxed__1_relaxed.cif,-0.00086504966,-22.178847543118827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4CNO2_gen_10131_relaxed__1_relaxed.cif,-1.1668106,Sm4CNO2_gen_10131_relaxed__1,4.25,1.7853571071357126
CrystalLLM-no-sg,formula_Sm2Si5Ru_gen_6745_relaxed__1_relaxed.cif,-2.9176474e-05,-5.167241332470218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Si5Ru_gen_6745_relaxed__1_relaxed.cif,-0.41775015,Sm2Si5Ru_gen_6745_relaxed__1,6.444444444444445,1.7708197167232473
CrystalLLM-no-sg,formula_Sm7Ho2Tm5_gen_8253_relaxed__1_relaxed.cif,-0.000502605,-1.322964344442464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm7Ho2Tm5_gen_8253_relaxed__1_relaxed.cif,0.08032939,Sm7Ho2Tm5_gen_8253_relaxed__1,7.2727272727272725,1.212878551284212
CrystalLLM-no-sg,formula_ScSnHgGeBiPb3S10_gen_3934_relaxed__1_relaxed.cif,0.99923944,-0.0767740525734239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScSnHgGeBiPb3S10_gen_3934_relaxed__1_relaxed.cif,-0.7068738,ScSnHgGeBiPb3S10_gen_3934_relaxed__1,2.0,0.7302967433402214
CrystalLLM-no-sg,formula_Sr3HN_gen_1877_relaxed__1_relaxed.cif,0.9635235,-0.0882336905391984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3HN_gen_1877_relaxed__1_relaxed.cif,-0.6223065,Sr3HN_gen_1877_relaxed__1,3.2,2.0396078054371136
CrystalLLM-no-sg,formula_Sr3(ZnSb2)2_gen_5334_relaxed__1_relaxed.cif,0.00080249086,-7.49072001012424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3(ZnSb2)2_gen_5334_relaxed__1_relaxed.cif,-0.7684138,Sr3(ZnSb2)2_gen_5334_relaxed__1,5.111111111111111,0.9938079899999065
CrystalLLM-no-sg,formula_Sr2CaCdO4_gen_5531_relaxed__1_relaxed.cif,1.001131,-1.1996936831921865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CaCdO4_gen_5531_relaxed__1_relaxed.cif,-2.014249,Sr2CaCdO4_gen_5531_relaxed__1,3.4285714285714284,2.2587697572631282
CrystalLLM-no-sg,formula_SnPb2Au_gen_10945_relaxed__1_relaxed.cif,0.0010947511,-0.612263620985815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnPb2Au_gen_10945_relaxed__1_relaxed.cif,0.002962321,SnPb2Au_gen_10945_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Sc3SbC_gen_3249_relaxed__1_relaxed.cif,-0.0009820983,1.1387154170010793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc3SbC_gen_3249_relaxed__1_relaxed.cif,-0.9402809,Sc3SbC_gen_3249_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Sr2ScNbO6_gen_1593_relaxed__1_relaxed.cif,0.0010963827,-8.268054663667092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2ScNbO6_gen_1593_relaxed__1_relaxed.cif,-3.0010188,Sr2ScNbO6_gen_1593_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-no-sg,formula_Sr4LiZn13Ni_gen_7993_relaxed__1_relaxed.cif,0.000890255,-1.146667856747971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4LiZn13Ni_gen_7993_relaxed__1_relaxed.cif,-0.10744323,Sr4LiZn13Ni_gen_7993_relaxed__1,6.076923076923077,1.730341827569537
CrystalLLM-no-sg,formula_SmGaGe2_gen_4234_relaxed__1_relaxed.cif,0.00067779794,-2.3720096671820547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmGaGe2_gen_4234_relaxed__1_relaxed.cif,0.036649063,SmGaGe2_gen_4234_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Ta(VSi)2_gen_4452_relaxed__1_relaxed.cif,0.00050996244,-2.2359772491193377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta(VSi)2_gen_4452_relaxed__1_relaxed.cif,-0.5951276,Ta(VSi)2_gen_4452_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_SmDyGaRh_gen_8211_relaxed__1_relaxed.cif,-0.0010527372,-2.9319992054020907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDyGaRh_gen_8211_relaxed__1_relaxed.cif,0.2982463,SmDyGaRh_gen_8211_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SmHoZnHg_gen_9660_relaxed__1_relaxed.cif,-0.0014380738,-2.1507471435982053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmHoZnHg_gen_9660_relaxed__1_relaxed.cif,-0.26534992,SmHoZnHg_gen_9660_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr2CoSnN_gen_7108_relaxed__1_relaxed.cif,-0.00035919994,-9.90032937831038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CoSnN_gen_7108_relaxed__1_relaxed.cif,0.028223038,Sr2CoSnN_gen_7108_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_Ta3Ru_gen_10199_relaxed__1_relaxed.cif,0.0006140061,-2.6177145988362374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta3Ru_gen_10199_relaxed__1_relaxed.cif,-0.11497575,Ta3Ru_gen_10199_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr3Y(GeO4)2_gen_6456_relaxed__1_relaxed.cif,-0.00068644434,-10.206094997138894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Y(GeO4)2_gen_6456_relaxed__1_relaxed.cif,-2.1623309,Sr3Y(GeO4)2_gen_6456_relaxed__1,6.153846153846154,1.4595127662315595
CrystalLLM-no-sg,formula_SnHgPd6_gen_5010_relaxed__1_relaxed.cif,0.0005907044,-1.5316527773875197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnHgPd6_gen_5010_relaxed__1_relaxed.cif,-0.13343273,SnHgPd6_gen_5010_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SmAs2_gen_11018_relaxed__1_relaxed.cif,0.65114665,-5.121421509115394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmAs2_gen_11018_relaxed__1_relaxed.cif,-1.0000517,SmAs2_gen_11018_relaxed__1,4.0,3.559026084010437
CrystalLLM-no-sg,formula_Sr3Si5Pd12_gen_2438_relaxed__1_relaxed.cif,8.5771084e-05,-1.901523310027764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Si5Pd12_gen_2438_relaxed__1_relaxed.cif,-0.5128163,Sr3Si5Pd12_gen_2438_relaxed__1,5.75,4.602988159880492
CrystalLLM-no-sg,formula_Sr8CrPbO10_gen_6299_relaxed__1_relaxed.cif,-0.00042926893,-4.541509419709239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr8CrPbO10_gen_6299_relaxed__1_relaxed.cif,-2.3051453,Sr8CrPbO10_gen_6299_relaxed__1,4.1,1.479864858694874
CrystalLLM-no-sg,formula_Sm2As4Pd3Rh_gen_10711_relaxed__1_relaxed.cif,-3.3549964e-05,-0.1436885101471393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2As4Pd3Rh_gen_10711_relaxed__1_relaxed.cif,-0.8994622,Sm2As4Pd3Rh_gen_10711_relaxed__1,6.222222222222222,4.2105100714436485
CrystalLLM-no-sg,formula_Sr2PPd_gen_11765_relaxed__1_relaxed.cif,-0.0005516596,-7.20542759252326e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2PPd_gen_11765_relaxed__1_relaxed.cif,-0.9500077,Sr2PPd_gen_11765_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_ScCo2Sn_gen_667_relaxed__1_relaxed.cif,3.1016767e-05,-1.846370153125032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCo2Sn_gen_667_relaxed__1_relaxed.cif,-0.4209882,ScCo2Sn_gen_667_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Sm2FeCu3Sb4_gen_9783_relaxed__1_relaxed.cif,-0.00010832399,-1.2869510924727894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2FeCu3Sb4_gen_9783_relaxed__1_relaxed.cif,-0.46871033,Sm2FeCu3Sb4_gen_9783_relaxed__1,5.6,1.9595917942265426
CrystalLLM-no-sg,formula_SiPd2_gen_10258_relaxed__1_relaxed.cif,0.0013947263,-2.8631870690382164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiPd2_gen_10258_relaxed__1_relaxed.cif,-0.15730381,SiPd2_gen_10258_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_TaF5_gen_7314_relaxed__1_relaxed.cif,0.99961865,-4.29615932197313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaF5_gen_7314_relaxed__1_relaxed.cif,-0.5729133,TaF5_gen_7314_relaxed__1,2.4,1.8547236990991407
CrystalLLM-no-sg,formula_ScMn2Ga2C_gen_9713_relaxed__1_relaxed.cif,-0.0018482134,-1.879996952166963e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScMn2Ga2C_gen_9713_relaxed__1_relaxed.cif,-0.32730684,ScMn2Ga2C_gen_9713_relaxed__1,4.666666666666667,2.68741924943285
CrystalLLM-no-sg,formula_Sr2SbPb3Au4_gen_4552_relaxed__1_relaxed.cif,-0.000738509,-2.072067333516991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2SbPb3Au4_gen_4552_relaxed__1_relaxed.cif,-0.6428163,Sr2SbPb3Au4_gen_4552_relaxed__1,4.5,2.179449471770337
CrystalLLM-no-sg,formula_Sr3CaPt_gen_1198_relaxed__1_relaxed.cif,-0.000120446086,-2.234708805979172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3CaPt_gen_1198_relaxed__1_relaxed.cif,-0.34514433,Sr3CaPt_gen_1198_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_SrCdHg2_gen_7243_relaxed__1_relaxed.cif,-0.0018427335,-0.4594098802963489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCdHg2_gen_7243_relaxed__1_relaxed.cif,-0.37372643,SrCdHg2_gen_7243_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Sm4HSe9_gen_537_relaxed__1_relaxed.cif,0.95374095,-2.3204705154199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4HSe9_gen_537_relaxed__1_relaxed.cif,-1.3063279,Sm4HSe9_gen_537_relaxed__1,3.1666666666666665,1.3437096247164249
CrystalLLM-no-sg,formula_SmBiO3_gen_10591_relaxed__1_relaxed.cif,1.0000442,-0.6929577457608351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmBiO3_gen_10591_relaxed__1_relaxed.cif,-2.7487776,SmBiO3_gen_10591_relaxed__1,4.0,0.8944271909999159
CrystalLLM-no-sg,formula_Sm2CdAg4Sn3_gen_3047_relaxed__1_relaxed.cif,0.00093494356,-1.850701693486981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2CdAg4Sn3_gen_3047_relaxed__1_relaxed.cif,-0.36056554,Sm2CdAg4Sn3_gen_3047_relaxed__1,5.5,1.224744871391589
CrystalLLM-no-sg,formula_Sr2HgAu_gen_8564_relaxed__1_relaxed.cif,-0.0010182112,2.806955980925091e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2HgAu_gen_8564_relaxed__1_relaxed.cif,-0.63545626,Sr2HgAu_gen_8564_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm2(DyHo)3_gen_1332_relaxed__1_relaxed.cif,-0.0008315407,-2.227857271949645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2(DyHo)3_gen_1332_relaxed__1_relaxed.cif,0.030597895,Sm2(DyHo)3_gen_1332_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm3Zn2Hg3_gen_3791_relaxed__1_relaxed.cif,-0.0015215985,-1.1854820836052773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Zn2Hg3_gen_3791_relaxed__1_relaxed.cif,-0.3457598,Sm3Zn2Hg3_gen_3791_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Sr5Tm3O10_gen_9321_relaxed__1_relaxed.cif,0.0133628845,-8.124083543670885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr5Tm3O10_gen_9321_relaxed__1_relaxed.cif,-2.7929847,Sr5Tm3O10_gen_9321_relaxed__1,3.2,2.08806130178211
CrystalLLM-no-sg,formula_Ta2(NbW)3_gen_347_relaxed__1_relaxed.cif,0.00040253624,-3.332605151479047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2(NbW)3_gen_347_relaxed__1_relaxed.cif,1.4407021,Ta2(NbW)3_gen_347_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_Sr3Tb(SO)2_gen_10862_relaxed__1_relaxed.cif,1.071021e-05,-2.5969133179820605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Tb(SO)2_gen_10862_relaxed__1_relaxed.cif,-2.8262944,Sr3Tb(SO)2_gen_10862_relaxed__1,3.5,2.0615528128088303
CrystalLLM-no-sg,formula_SrReO4_gen_2207_relaxed__1_relaxed.cif,0.99807215,-0.2874997492903992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrReO4_gen_2207_relaxed__1_relaxed.cif,-2.7226214,SrReO4_gen_2207_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-no-sg,formula_Sc6Ag3H2_gen_3592_relaxed__1_relaxed.cif,-0.0012861602,-1.3624171711864812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc6Ag3H2_gen_3592_relaxed__1_relaxed.cif,-0.40754008,Sc6Ag3H2_gen_3592_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Sr2AgGe4Au3_gen_2777_relaxed__1_relaxed.cif,0.0009245798,-7.095104267523844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2AgGe4Au3_gen_2777_relaxed__1_relaxed.cif,-0.43581825,Sr2AgGe4Au3_gen_2777_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Sr2AlSiAu5_gen_7620_relaxed__1_relaxed.cif,0.00021266565,-0.8562028102461212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2AlSiAu5_gen_7620_relaxed__1_relaxed.cif,-0.5002279,Sr2AlSiAu5_gen_7620_relaxed__1,6.444444444444445,4.424957278164417
CrystalLLM-no-sg,formula_Sn2GeO4_gen_2051_relaxed__1_relaxed.cif,1.0001454,-0.3584700277704769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn2GeO4_gen_2051_relaxed__1_relaxed.cif,-1.0983728,Sn2GeO4_gen_2051_relaxed__1,2.5714285714285716,1.049781318335648
CrystalLLM-no-sg,formula_ScTiPd7_gen_4859_relaxed__1_relaxed.cif,6.168336e-05,-1.3081187852448468e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTiPd7_gen_4859_relaxed__1_relaxed.cif,-0.7371017,ScTiPd7_gen_4859_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr5LiN2_gen_1747_relaxed__1_relaxed.cif,-0.0010016672,-2.3843399216147003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr5LiN2_gen_1747_relaxed__1_relaxed.cif,-0.43850023,Sr5LiN2_gen_1747_relaxed__1,5.142857142857143,3.0904725218262765
CrystalLLM-no-sg,formula_SnPd5_gen_1711_relaxed__1_relaxed.cif,-2.014637e-05,-7.225818139047973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnPd5_gen_1711_relaxed__1_relaxed.cif,-0.35962218,SnPd5_gen_1711_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm7Sc_gen_9384_relaxed__1_relaxed.cif,-0.0012097061,-1.71358071011683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm7Sc_gen_9384_relaxed__1_relaxed.cif,1.3647895,Sm7Sc_gen_9384_relaxed__1,6.857142857142857,6.998542122237651
CrystalLLM-no-sg,formula_SiBiAu5_gen_8726_relaxed__1_relaxed.cif,0.0004542619,-0.4627102654595565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiBiAu5_gen_8726_relaxed__1_relaxed.cif,-0.015407398,SiBiAu5_gen_8726_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_Sm2YCuTe5_gen_4342_relaxed__1_relaxed.cif,1.0010381,-0.0222270769656423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2YCuTe5_gen_4342_relaxed__1_relaxed.cif,-1.3707598,Sm2YCuTe5_gen_4342_relaxed__1,4.125,1.899835519196333
CrystalLLM-no-sg,formula_Sr4Li3ZnPd4_gen_7539_relaxed__1_relaxed.cif,-0.001030378,-2.449184117138761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Li3ZnPd4_gen_7539_relaxed__1_relaxed.cif,-0.4340016,Sr4Li3ZnPd4_gen_7539_relaxed__1,3.0,1.4719601443879744
CrystalLLM-no-sg,formula_SrCdIn_gen_7998_relaxed__1_relaxed.cif,-0.001387082,-1.0103099603110137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCdIn_gen_7998_relaxed__1_relaxed.cif,-0.41091448,SrCdIn_gen_7998_relaxed__1,5.0,2.8284271247461903
CrystalLLM-no-sg,formula_SrH6IrPd_gen_8695_relaxed__1_relaxed.cif,0.9989202,-9.136078567458515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrH6IrPd_gen_8695_relaxed__1_relaxed.cif,-0.32943994,SrH6IrPd_gen_8695_relaxed__1,4.5,6.06217782649107
CrystalLLM-no-sg,formula_ScGa2Sn_gen_1055_relaxed__1_relaxed.cif,-0.0007955022,-2.073264252434801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScGa2Sn_gen_1055_relaxed__1_relaxed.cif,-0.4357107,ScGa2Sn_gen_1055_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Sm3Zn2Ru_gen_3456_relaxed__1_relaxed.cif,-7.235631e-05,-2.5253972415860004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Zn2Ru_gen_3456_relaxed__1_relaxed.cif,0.5234401,Sm3Zn2Ru_gen_3456_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_SiGeP_gen_3192_relaxed__1_relaxed.cif,0.0011295043,-7.492140539571957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiGeP_gen_3192_relaxed__1_relaxed.cif,0.12585437,SiGeP_gen_3192_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_SmDyErCd_gen_4729_relaxed__1_relaxed.cif,-0.0005074926,-2.6189882193815675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDyErCd_gen_4729_relaxed__1_relaxed.cif,1.5760723,SmDyErCd_gen_4729_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_SmDy3(TmAs3)2_gen_5995_relaxed__1_relaxed.cif,-0.0018381253,-3.710657875481244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy3(TmAs3)2_gen_5995_relaxed__1_relaxed.cif,-1.1352639,SmDy3(TmAs3)2_gen_5995_relaxed__1,4.285714285714286,1.2777531299998797
CrystalLLM-no-sg,formula_SrCaMnCl6_gen_6810_relaxed__1_relaxed.cif,1.000103,-0.1090840733024099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaMnCl6_gen_6810_relaxed__1_relaxed.cif,-2.3354528,SrCaMnCl6_gen_6810_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Sm2(Cu2P)3_gen_11308_relaxed__1_relaxed.cif,-0.0008900687,-3.1514884003073496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2(Cu2P)3_gen_11308_relaxed__1_relaxed.cif,-0.17916903,Sm2(Cu2P)3_gen_11308_relaxed__1,2.0,0.6324555320336759
CrystalLLM-no-sg,formula_Ta5Mo_gen_1626_relaxed__1_relaxed.cif,0.00066479295,-2.415943732084468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta5Mo_gen_1626_relaxed__1_relaxed.cif,-0.023769796,Ta5Mo_gen_1626_relaxed__1,9.0,3.0
CrystalLLM-no-sg,formula_SnHgN_gen_8942_relaxed__1_relaxed.cif,-0.00042644143,-2.358157236303486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnHgN_gen_8942_relaxed__1_relaxed.cif,0.029564902,SnHgN_gen_8942_relaxed__1,2.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_Ta2Os_gen_7968_relaxed__1_relaxed.cif,0.00020108745,-0.6128887785740844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2Os_gen_7968_relaxed__1_relaxed.cif,-0.2153219,Ta2Os_gen_7968_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm3InS6_gen_9369_relaxed__1_relaxed.cif,0.99978757,-0.5217143247865076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3InS6_gen_9369_relaxed__1_relaxed.cif,-1.9932835,Sm3InS6_gen_9369_relaxed__1,3.7,1.268857754044952
CrystalLLM-no-sg,formula_SrLiCaTb4CuTe8_gen_9257_relaxed__1_relaxed.cif,-0.000828892,-0.920950623867224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiCaTb4CuTe8_gen_9257_relaxed__1_relaxed.cif,-0.86467123,SrLiCaTb4CuTe8_gen_9257_relaxed__1,4.75,1.479019945774904
CrystalLLM-no-sg,formula_SmDy3(TmSc)4_gen_3540_relaxed__1_relaxed.cif,-0.00055976585,-1.236024561467785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy3(TmSc)4_gen_3540_relaxed__1_relaxed.cif,0.31083614,SmDy3(TmSc)4_gen_3540_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Sm8Te3PbSe4_gen_11545_relaxed__1_relaxed.cif,-0.000844229,-0.5382333478225484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm8Te3PbSe4_gen_11545_relaxed__1_relaxed.cif,-1.3787135,Sm8Te3PbSe4_gen_11545_relaxed__1,3.6923076923076925,2.0897042626470963
CrystalLLM-no-sg,formula_ScAl4Ir5_gen_2033_relaxed__1_relaxed.cif,0.0015664585,-4.130689717217116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScAl4Ir5_gen_2033_relaxed__1_relaxed.cif,-0.8412336,ScAl4Ir5_gen_2033_relaxed__1,4.5,1.3228756555322954
CrystalLLM-no-sg,formula_Sr2EuMg_gen_3820_relaxed__1_relaxed.cif,-0.0014576167,-6.69723267072008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2EuMg_gen_3820_relaxed__1_relaxed.cif,-0.0486366,Sr2EuMg_gen_3820_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Sn5PbSe8_gen_7855_relaxed__1_relaxed.cif,1.0006261,-3.1348537147903377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn5PbSe8_gen_7855_relaxed__1_relaxed.cif,-0.46153474,Sn5PbSe8_gen_7855_relaxed__1,2.4615384615384617,1.08240363688233
CrystalLLM-no-sg,formula_Sm4Sb3Te_gen_8063_relaxed__1_relaxed.cif,-0.00076528266,-0.2976882994796964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Sb3Te_gen_8063_relaxed__1_relaxed.cif,-1.2091538,Sm4Sb3Te_gen_8063_relaxed__1,4.142857142857143,1.5518257844571737
CrystalLLM-no-sg,formula_Sc4ZnPd3_gen_3159_relaxed__1_relaxed.cif,-0.00025034696,-1.5734251830425643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc4ZnPd3_gen_3159_relaxed__1_relaxed.cif,-0.76483595,Sc4ZnPd3_gen_3159_relaxed__1,6.5,1.5
CrystalLLM-no-sg,formula_SrHPd3_gen_11219_relaxed__1_relaxed.cif,-0.0005120188,-13.041622151388802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrHPd3_gen_11219_relaxed__1_relaxed.cif,-0.43266204,SrHPd3_gen_11219_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Sn4Au7_gen_4467_relaxed__1_relaxed.cif,0.001620397,-1.7311937087923446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn4Au7_gen_4467_relaxed__1_relaxed.cif,-0.13836655,Sn4Au7_gen_4467_relaxed__1,4.2727272727272725,2.561636873382795
CrystalLLM-no-sg,formula_SmDy6In_gen_11224_relaxed__1_relaxed.cif,-0.00067878515,-1.028895769704969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy6In_gen_11224_relaxed__1_relaxed.cif,-0.10453077,SmDy6In_gen_11224_relaxed__1,8.571428571428571,2.1946130708196026
CrystalLLM-no-sg,formula_SrCdGa2Au_gen_5331_relaxed__1_relaxed.cif,-0.00060516596,-0.159828565599513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCdGa2Au_gen_5331_relaxed__1_relaxed.cif,-0.4362932,SrCdGa2Au_gen_5331_relaxed__1,5.6,2.8
CrystalLLM-no-sg,formula_Sr2SnN3_gen_2753_relaxed__1_relaxed.cif,0.001379326,-1.9913160269163768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2SnN3_gen_2753_relaxed__1_relaxed.cif,-0.6291073,Sr2SnN3_gen_2753_relaxed__1,2.3333333333333335,1.1055415967851332
CrystalLLM-no-sg,formula_Sm2MgIr2_gen_9820_relaxed__1_relaxed.cif,-0.0003094077,-8.95297478374819e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2MgIr2_gen_9820_relaxed__1_relaxed.cif,-0.6143105,Sm2MgIr2_gen_9820_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_Sc6TlBi_gen_2615_relaxed__1_relaxed.cif,-0.00054264814,-4.122345886631074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc6TlBi_gen_2615_relaxed__1_relaxed.cif,-0.16713248,Sc6TlBi_gen_2615_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm2TlHg2_gen_253_relaxed__1_relaxed.cif,-0.0021455996,-0.160824454613919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2TlHg2_gen_253_relaxed__1_relaxed.cif,-0.41943318,Sm2TlHg2_gen_253_relaxed__1,6.0,1.0954451150103321
CrystalLLM-no-sg,formula_Sn4Pt2Rh_gen_11856_relaxed__1_relaxed.cif,0.0012893267,-1.794428210707076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn4Pt2Rh_gen_11856_relaxed__1_relaxed.cif,-0.43007866,Sn4Pt2Rh_gen_11856_relaxed__1,3.5555555555555554,1.4989708403591155
CrystalLLM-no-sg,formula_Sm8Te3P3Se2_gen_10277_relaxed__1_relaxed.cif,-3.8620085e-05,-2.091096329322366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm8Te3P3Se2_gen_10277_relaxed__1_relaxed.cif,-1.4935547,Sm8Te3P3Se2_gen_10277_relaxed__1,4.3076923076923075,2.398224195095369
CrystalLLM-no-sg,formula_Sm5Ho2Tm_gen_11293_relaxed__1_relaxed.cif,-0.0007790476,-0.0280782032395774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5Ho2Tm_gen_11293_relaxed__1_relaxed.cif,0.025361255,Sm5Ho2Tm_gen_11293_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sr3Sc3PbSe11_gen_1902_relaxed__1_relaxed.cif,0.9988971,-0.8243375565476304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Sc3PbSe11_gen_1902_relaxed__1_relaxed.cif,-1.8326846,Sr3Sc3PbSe11_gen_1902_relaxed__1,3.4375,1.5799030824705673
CrystalLLM-no-sg,formula_SrCaAu3_gen_4426_relaxed__1_relaxed.cif,-0.00059534237,-0.5708447472533806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaAu3_gen_4426_relaxed__1_relaxed.cif,-0.7511896,SrCaAu3_gen_4426_relaxed__1,7.6,2.244994432064365
CrystalLLM-no-sg,formula_Si2AuS2O13_gen_8650_relaxed__1_relaxed.cif,0.99971807,-2.2817036631589755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si2AuS2O13_gen_8650_relaxed__1_relaxed.cif,-1.4776642,Si2AuS2O13_gen_8650_relaxed__1,1.8823529411764706,1.078253104695492
CrystalLLM-no-sg,formula_Sm6InSn_gen_2608_relaxed__1_relaxed.cif,0.00029335916,-1.8623871755954444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6InSn_gen_2608_relaxed__1_relaxed.cif,-0.05904402,Sm6InSn_gen_2608_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm4AsPbSe2_gen_10825_relaxed__1_relaxed.cif,-0.0015296526,-1.839962073686369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4AsPbSe2_gen_10825_relaxed__1_relaxed.cif,-1.5007839,Sm4AsPbSe2_gen_10825_relaxed__1,5.428571428571429,1.2936264483053452
CrystalLLM-no-sg,formula_Sr2YMoO6_gen_3339_relaxed__1_relaxed.cif,0.99885535,-0.1647135799343504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2YMoO6_gen_3339_relaxed__1_relaxed.cif,-3.0976634,Sr2YMoO6_gen_3339_relaxed__1,2.6,2.0591260281974
CrystalLLM-no-sg,formula_Sr2Ga2Rh_gen_8081_relaxed__1_relaxed.cif,-7.905066e-05,-1.6412668938226096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Ga2Rh_gen_8081_relaxed__1_relaxed.cif,-0.32112718,Sr2Ga2Rh_gen_8081_relaxed__1,4.8,1.6
CrystalLLM-no-sg,formula_SrZn5_gen_11623_relaxed__1_relaxed.cif,-0.002555564,9.879389121740124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrZn5_gen_11623_relaxed__1_relaxed.cif,-0.23040278,SrZn5_gen_11623_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_Sm7Tm2Cd9_gen_3746_relaxed__1_relaxed.cif,-0.0006287657,-0.8155471910891737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm7Tm2Cd9_gen_3746_relaxed__1_relaxed.cif,-0.27681273,Sm7Tm2Cd9_gen_3746_relaxed__1,6.8,2.9484459183327973
CrystalLLM-no-sg,formula_Sm2Dy9_gen_10143_relaxed__1_relaxed.cif,-0.00062774867,-0.6987166139149107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Dy9_gen_10143_relaxed__1_relaxed.cif,0.02133742,Sm2Dy9_gen_10143_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SmHoErAl_gen_3810_relaxed__1_relaxed.cif,-0.0006108098,-2.410537445322603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmHoErAl_gen_3810_relaxed__1_relaxed.cif,0.79415953,SmHoErAl_gen_3810_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TaNiAu2_gen_5669_relaxed__1_relaxed.cif,-0.00014805794,-8.325529142040926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaNiAu2_gen_5669_relaxed__1_relaxed.cif,-0.121828094,TaNiAu2_gen_5669_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SeF14_gen_9144_relaxed__1_relaxed.cif,1.0014248,-4.75236888748042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SeF14_gen_9144_relaxed__1_relaxed.cif,-1.6554446,SeF14_gen_9144_relaxed__1,1.4666666666666666,1.0873004286866725
CrystalLLM-no-sg,formula_ScIr2Pb_gen_3158_relaxed__1_relaxed.cif,0.0003292784,-8.994370664797596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScIr2Pb_gen_3158_relaxed__1_relaxed.cif,-0.47447366,ScIr2Pb_gen_3158_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SmBeRh3_gen_1131_relaxed__1_relaxed.cif,-0.0016625226,-4.523027184411865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmBeRh3_gen_1131_relaxed__1_relaxed.cif,-0.3380906,SmBeRh3_gen_1131_relaxed__1,3.2,1.7204650534085253
CrystalLLM-no-sg,formula_Sr2InSn4Au3_gen_7325_relaxed__1_relaxed.cif,0.0017053522,-1.2924084037796528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2InSn4Au3_gen_7325_relaxed__1_relaxed.cif,-0.4614177,Sr2InSn4Au3_gen_7325_relaxed__1,3.0,1.8856180831641267
CrystalLLM-no-sg,formula_Sm4Dy3Y_gen_8108_relaxed__1_relaxed.cif,-0.00076028705,-2.730526288929988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Dy3Y_gen_8108_relaxed__1_relaxed.cif,1.7261174,Sm4Dy3Y_gen_8108_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Ta2NbRu_gen_4267_relaxed__1_relaxed.cif,0.00068426505,5.095119038471888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2NbRu_gen_4267_relaxed__1_relaxed.cif,-0.26840612,Ta2NbRu_gen_4267_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ScZnGa2_gen_3647_relaxed__1_relaxed.cif,-0.002575703,-9.088496753160016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScZnGa2_gen_3647_relaxed__1_relaxed.cif,-0.42903298,ScZnGa2_gen_3647_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm6P3S2Br_gen_3036_relaxed__1_relaxed.cif,-0.0004476793,-0.0391645942271686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6P3S2Br_gen_3036_relaxed__1_relaxed.cif,-1.93487,Sm6P3S2Br_gen_3036_relaxed__1,5.166666666666667,0.9860132971832694
CrystalLLM-no-sg,formula_SmFe11C_gen_8346_relaxed__1_relaxed.cif,-0.00048477575,-10.29291024009999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmFe11C_gen_8346_relaxed__1_relaxed.cif,1.1267737,SmFe11C_gen_8346_relaxed__1,4.4,1.2
CrystalLLM-no-sg,formula_SrCa2Tl_gen_9451_relaxed__1_relaxed.cif,-0.0034663305,-1.442194664401559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa2Tl_gen_9451_relaxed__1_relaxed.cif,-0.19148536,SrCa2Tl_gen_9451_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm2CuRu_gen_7820_relaxed__1_relaxed.cif,-0.0011595972,-1.020773930432128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2CuRu_gen_7820_relaxed__1_relaxed.cif,-0.22619574,Sm2CuRu_gen_7820_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sr2(Ag2Au)3_gen_10321_relaxed__1_relaxed.cif,-0.0004026331,-0.027624357660969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2(Ag2Au)3_gen_10321_relaxed__1_relaxed.cif,-0.29360244,Sr2(Ag2Au)3_gen_10321_relaxed__1,7.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_SrGaAgSbP_gen_6754_relaxed__1_relaxed.cif,0.0023835115,-0.6474431444344366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGaAgSbP_gen_6754_relaxed__1_relaxed.cif,-0.49097893,SrGaAgSbP_gen_6754_relaxed__1,3.8,2.6381811916545836
CrystalLLM-no-sg,formula_Sr2Tl4BiPd3_gen_5238_relaxed__1_relaxed.cif,-0.0016430393,-0.8681026680760044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Tl4BiPd3_gen_5238_relaxed__1_relaxed.cif,-0.35525596,Sr2Tl4BiPd3_gen_5238_relaxed__1,5.454545454545454,2.4995867427031855
CrystalLLM-no-sg,formula_Sr3Ga3Pd4_gen_7070_relaxed__1_relaxed.cif,-0.001150988,-2.293143766618035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Ga3Pd4_gen_7070_relaxed__1_relaxed.cif,-0.36931312,Sr3Ga3Pd4_gen_7070_relaxed__1,3.3,1.7349351572897473
CrystalLLM-no-sg,formula_SmGeI_gen_8331_relaxed__1_relaxed.cif,-0.00053982064,-8.227879528097765e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmGeI_gen_8331_relaxed__1_relaxed.cif,-1.184523,SmGeI_gen_8331_relaxed__1,4.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_SrLi4PdPb2_gen_4811_relaxed__1_relaxed.cif,0.0005833246,-7.759772466598109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi4PdPb2_gen_4811_relaxed__1_relaxed.cif,-0.27057058,SrLi4PdPb2_gen_4811_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sm2HoPt7_gen_4041_relaxed__1_relaxed.cif,-0.0015451983,-1.3641583414655427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2HoPt7_gen_4041_relaxed__1_relaxed.cif,-0.94322085,Sm2HoPt7_gen_4041_relaxed__1,4.75,0.4330127018922193
CrystalLLM-no-sg,formula_Ta2Nb2V_gen_11805_relaxed__1_relaxed.cif,0.0018077455,-4.479220888399953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2Nb2V_gen_11805_relaxed__1_relaxed.cif,0.48872808,Ta2Nb2V_gen_11805_relaxed__1,6.5,0.5
CrystalLLM-no-sg,formula_SnBiPb5SBr4_gen_5431_relaxed__1_relaxed.cif,0.99924123,-0.640680266007238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBiPb5SBr4_gen_5431_relaxed__1_relaxed.cif,-0.66800106,SnBiPb5SBr4_gen_5431_relaxed__1,2.2666666666666666,0.9977753031397179
CrystalLLM-no-sg,formula_Ta2Mo3_gen_4042_relaxed__1_relaxed.cif,4.6625733e-05,-3.076125298872756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2Mo3_gen_4042_relaxed__1_relaxed.cif,0.0075006336,Ta2Mo3_gen_4042_relaxed__1,11.2,0.9797958971132713
CrystalLLM-no-sg,formula_SnH2PbF8_gen_10895_relaxed__1_relaxed.cif,0.9997716,-1.0094483957183027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnH2PbF8_gen_10895_relaxed__1_relaxed.cif,-2.5069203,SnH2PbF8_gen_10895_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-no-sg,formula_Sc5Ni2_gen_210_relaxed__1_relaxed.cif,-0.0009993725,-3.993622472082618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5Ni2_gen_210_relaxed__1_relaxed.cif,0.8555392,Sc5Ni2_gen_210_relaxed__1,2.2857142857142856,1.0301575072754254
CrystalLLM-no-sg,formula_SmLu2In_gen_5983_relaxed__1_relaxed.cif,0.00018544868,-4.018788955651395e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmLu2In_gen_5983_relaxed__1_relaxed.cif,-0.23592055,SmLu2In_gen_5983_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr2ZnAgHg6_gen_5896_relaxed__1_relaxed.cif,-0.00089468434,-0.731594353875715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2ZnAgHg6_gen_5896_relaxed__1_relaxed.cif,-0.21631597,Sr2ZnAgHg6_gen_5896_relaxed__1,8.4,2.90516780926679
CrystalLLM-no-sg,formula_ScCu_gen_2676_relaxed__1_relaxed.cif,-0.00014965981,-1.7846662708930033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCu_gen_2676_relaxed__1_relaxed.cif,-0.27337307,ScCu_gen_2676_relaxed__1,8.0,1.0
CrystalLLM-no-sg,formula_Sr4Si4Ir3_gen_337_relaxed__1_relaxed.cif,0.00012154877,-3.3377183748882824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Si4Ir3_gen_337_relaxed__1_relaxed.cif,-0.88585997,Sr4Si4Ir3_gen_337_relaxed__1,3.357142857142857,2.4085307571553374
CrystalLLM-no-sg,formula_Sm(GaNi)2_gen_5329_relaxed__1_relaxed.cif,-0.0019252226,-7.628343106619374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm(GaNi)2_gen_5329_relaxed__1_relaxed.cif,-0.55073917,Sm(GaNi)2_gen_5329_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Ta2CoBRu5_gen_5380_relaxed__1_relaxed.cif,-0.002350282,-17.390971649543516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2CoBRu5_gen_5380_relaxed__1_relaxed.cif,0.8139157,Ta2CoBRu5_gen_5380_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_SrSnHg_gen_5322_relaxed__1_relaxed.cif,0.99996436,-1.1438228273719837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSnHg_gen_5322_relaxed__1_relaxed.cif,-0.440839,SrSnHg_gen_5322_relaxed__1,2.7142857142857144,1.577908716741037
CrystalLLM-no-sg,formula_Sm3Ni4Sn9_gen_5592_relaxed__1_relaxed.cif,0.0008349791,-2.8855880600098582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Ni4Sn9_gen_5592_relaxed__1_relaxed.cif,-0.44306388,Sm3Ni4Sn9_gen_5592_relaxed__1,4.0588235294117645,2.1274283905911915
CrystalLLM-no-sg,formula_Sc3TlN_gen_6864_relaxed__1_relaxed.cif,-0.002447471,8.474985574051317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc3TlN_gen_6864_relaxed__1_relaxed.cif,-1.0923357,Sc3TlN_gen_6864_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Sm4Ho2Tm3_gen_10395_relaxed__1_relaxed.cif,-0.0005967133,-1.0393662979765712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Ho2Tm3_gen_10395_relaxed__1_relaxed.cif,0.11510837,Sm4Ho2Tm3_gen_10395_relaxed__1,5.142857142857143,2.294625486315573
CrystalLLM-no-sg,formula_Sr2InSn3Pd4_gen_2695_relaxed__1_relaxed.cif,0.0002850853,-1.9767534271473888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2InSn3Pd4_gen_2695_relaxed__1_relaxed.cif,-0.6324121,Sr2InSn3Pd4_gen_2695_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_SmYFe17C_gen_1410_relaxed__1_relaxed.cif,-0.0009751767,-12.287160793262068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmYFe17C_gen_1410_relaxed__1_relaxed.cif,0.8339114,SmYFe17C_gen_1410_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_SmSc2Ga_gen_2908_relaxed__1_relaxed.cif,-0.0010773689,-1.951474630917828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmSc2Ga_gen_2908_relaxed__1_relaxed.cif,-0.28879046,SmSc2Ga_gen_2908_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_SmTmHgIr_gen_4520_relaxed__1_relaxed.cif,-0.001312226,-1.2882242669055033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmTmHgIr_gen_4520_relaxed__1_relaxed.cif,-0.5840325,SmTmHgIr_gen_4520_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr2GaI_gen_6590_relaxed__1_relaxed.cif,0.0007867478,-0.9897676994888625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2GaI_gen_6590_relaxed__1_relaxed.cif,-1.0121152,Sr2GaI_gen_6590_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrGePd_gen_10394_relaxed__1_relaxed.cif,-0.00016331673,-7.627399653685129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGePd_gen_10394_relaxed__1_relaxed.cif,-0.7414721,SrGePd_gen_10394_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_SmAuF6_gen_7907_relaxed__1_relaxed.cif,0.9996618,-0.5870032154308065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmAuF6_gen_7907_relaxed__1_relaxed.cif,-2.9221704,SmAuF6_gen_7907_relaxed__1,2.75,2.277608394786075
CrystalLLM-no-sg,formula_ScAl2Ag(GeO4)2_gen_2091_relaxed__1_relaxed.cif,0.998979,-3.219120439227743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScAl2Ag(GeO4)2_gen_2091_relaxed__1_relaxed.cif,-2.2637002,ScAl2Ag(GeO4)2_gen_2091_relaxed__1,2.4615384615384617,1.2779421327566267
CrystalLLM-no-sg,formula_Sr4AgHg5_gen_1160_relaxed__1_relaxed.cif,-0.0013399944,-1.0786838902537323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4AgHg5_gen_1160_relaxed__1_relaxed.cif,-0.44993407,Sr4AgHg5_gen_1160_relaxed__1,5.2,2.6381811916545836
CrystalLLM-no-sg,formula_ScNi2RuC_gen_7593_relaxed__1_relaxed.cif,-0.0007148832,-1.53951158195606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScNi2RuC_gen_7593_relaxed__1_relaxed.cif,-0.19585761,ScNi2RuC_gen_7593_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_SmDy2Ru_gen_4098_relaxed__1_relaxed.cif,1.2278557e-05,-2.0905396599750867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy2Ru_gen_4098_relaxed__1_relaxed.cif,-0.2509119,SmDy2Ru_gen_4098_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Sr2InGa6Ge_gen_7727_relaxed__1_relaxed.cif,-0.00045345724,-1.3224767784610574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2InGa6Ge_gen_7727_relaxed__1_relaxed.cif,-0.29860544,Sr2InGa6Ge_gen_7727_relaxed__1,4.0,3.7859388972001824
CrystalLLM-no-sg,formula_SrTbHoSe3_gen_3269_relaxed__1_relaxed.cif,1.0006269,-0.6253946649595591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTbHoSe3_gen_3269_relaxed__1_relaxed.cif,-2.199119,SrTbHoSe3_gen_3269_relaxed__1,4.363636363636363,0.642824346533225
CrystalLLM-no-sg,formula_Sn_gen_2464_relaxed__1_relaxed.cif,0.00048790127,4.49197589707022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn_gen_2464_relaxed__1_relaxed.cif,0.034335017,Sn_gen_2464_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr2ErSb3Ir4_gen_3205_relaxed__1_relaxed.cif,3.2756478e-05,-0.0193429378943001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2ErSb3Ir4_gen_3205_relaxed__1_relaxed.cif,-0.73708975,Sr2ErSb3Ir4_gen_3205_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Sm2Co4CuSi4H_gen_1506_relaxed__1_relaxed.cif,0.0004780963,-3.754852894172158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Co4CuSi4H_gen_1506_relaxed__1_relaxed.cif,-0.48534933,Sm2Co4CuSi4H_gen_1506_relaxed__1,6.5,1.8929694486000912
CrystalLLM-no-sg,formula_SrEuAl2_gen_10301_relaxed__1_relaxed.cif,-0.0008774623,-1.105060030157413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrEuAl2_gen_10301_relaxed__1_relaxed.cif,-0.027822956,SrEuAl2_gen_10301_relaxed__1,7.0,2.1213203435596424
CrystalLLM-no-sg,formula_SrSmTl2_gen_1161_relaxed__1_relaxed.cif,-0.0011402294,2.3875844831482936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSmTl2_gen_1161_relaxed__1_relaxed.cif,-0.3598159,SrSmTl2_gen_1161_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Ta2Ge2Ir_gen_437_relaxed__1_relaxed.cif,0.00090223923,-2.108991169620586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2Ge2Ir_gen_437_relaxed__1_relaxed.cif,-0.42170152,Ta2Ge2Ir_gen_437_relaxed__1,3.2,1.8330302779823362
CrystalLLM-no-sg,formula_Sr2BiPd_gen_9418_relaxed__1_relaxed.cif,-0.00019708276,-0.9005093551934567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2BiPd_gen_9418_relaxed__1_relaxed.cif,-0.6605542,Sr2BiPd_gen_9418_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TaMnNb_gen_2800_relaxed__1_relaxed.cif,0.0010483265,-5.182588577393259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMnNb_gen_2800_relaxed__1_relaxed.cif,1.697143,TaMnNb_gen_2800_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Sm6Co2PtCl3_gen_1967_relaxed__1_relaxed.cif,0.0067808293,-1.28670890260581e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6Co2PtCl3_gen_1967_relaxed__1_relaxed.cif,-1.6043353,Sm6Co2PtCl3_gen_1967_relaxed__1,3.7142857142857144,1.4846149779161806
CrystalLLM-no-sg,formula_Sm3(YS2)4_gen_4123_relaxed__1_relaxed.cif,0.00282152,-1.529147424766298e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3(YS2)4_gen_4123_relaxed__1_relaxed.cif,-2.1914604,Sm3(YS2)4_gen_4123_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Sm6CoTe2P2I_gen_435_relaxed__1_relaxed.cif,0.0006031282,-0.0144563763137413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6CoTe2P2I_gen_435_relaxed__1_relaxed.cif,-1.4304093,Sm6CoTe2P2I_gen_435_relaxed__1,3.75,1.920286436967152
CrystalLLM-no-sg,formula_SrCaCd2_gen_5400_relaxed__1_relaxed.cif,-0.0018147305,-9.110686460690997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaCd2_gen_5400_relaxed__1_relaxed.cif,-0.3331262,SrCaCd2_gen_5400_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Sr2HfScP4_gen_9825_relaxed__1_relaxed.cif,0.99840534,-0.1236091679905698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2HfScP4_gen_9825_relaxed__1_relaxed.cif,-1.2621381,Sr2HfScP4_gen_9825_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_SrDy(TlS2)2_gen_6797_relaxed__1_relaxed.cif,-0.0011791661,-3.244597450266144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrDy(TlS2)2_gen_6797_relaxed__1_relaxed.cif,-1.331544,SrDy(TlS2)2_gen_6797_relaxed__1,6.5,4.06201920231798
CrystalLLM-no-sg,formula_SrHg5_gen_1426_relaxed__1_relaxed.cif,-0.0015542842,-1.1282295239935165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrHg5_gen_1426_relaxed__1_relaxed.cif,-0.22857526,SrHg5_gen_1426_relaxed__1,9.0,2.23606797749979
CrystalLLM-no-sg,formula_Sm2Ho3Er5Tm2_gen_9233_relaxed__1_relaxed.cif,-0.000685744,-2.366041544041832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Ho3Er5Tm2_gen_9233_relaxed__1_relaxed.cif,1.3829209,Sm2Ho3Er5Tm2_gen_9233_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-no-sg,formula_Sm3MgO_gen_9528_relaxed__1_relaxed.cif,-0.0013744272,-1.0498972521650677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3MgO_gen_9528_relaxed__1_relaxed.cif,-1.236223,Sm3MgO_gen_9528_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_SnPdCl6_gen_3563_relaxed__1_relaxed.cif,1.000304,-0.2729879479125704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnPdCl6_gen_3563_relaxed__1_relaxed.cif,-1.1715096,SnPdCl6_gen_3563_relaxed__1,2.5,1.5811388300841898
CrystalLLM-no-sg,formula_Sm2DyHo_gen_4601_relaxed__1_relaxed.cif,-0.0007213466,-0.9725875023736834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2DyHo_gen_4601_relaxed__1_relaxed.cif,0.07714197,Sm2DyHo_gen_4601_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_SrFeO2_gen_4749_relaxed__1_relaxed.cif,-0.0011757836,-2.3356414883822602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrFeO2_gen_4749_relaxed__1_relaxed.cif,-2.3924346,SrFeO2_gen_4749_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_SrPdO2_gen_10179_relaxed__1_relaxed.cif,-0.0018932447,-4.83702098655236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPdO2_gen_10179_relaxed__1_relaxed.cif,-1.9946396,SrPdO2_gen_10179_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Sr5Li3N5_gen_1837_relaxed__1_relaxed.cif,0.0022334866,-14.197395979753429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr5Li3N5_gen_1837_relaxed__1_relaxed.cif,-0.32554555,Sr5Li3N5_gen_1837_relaxed__1,2.4285714285714284,1.5907898179514348
CrystalLLM-no-sg,formula_SrLi2InAg2_gen_8454_relaxed__1_relaxed.cif,-0.0009981841,-0.0488269574697571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi2InAg2_gen_8454_relaxed__1_relaxed.cif,-0.25672102,SrLi2InAg2_gen_8454_relaxed__1,6.166666666666667,1.8633899812498245
CrystalLLM-no-sg,formula_Sm2TeH_gen_10851_relaxed__1_relaxed.cif,0.99925804,-8.029942199176024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2TeH_gen_10851_relaxed__1_relaxed.cif,-1.1353836,Sm2TeH_gen_10851_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_ScTlPb2_gen_10505_relaxed__1_relaxed.cif,-0.0013130158,-2.1702693710632386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTlPb2_gen_10505_relaxed__1_relaxed.cif,-0.17797872,ScTlPb2_gen_10505_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Ta2Se8Br_gen_2597_relaxed__1_relaxed.cif,0.9990289,-1.418899123922977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2Se8Br_gen_2597_relaxed__1_relaxed.cif,-0.48095992,Ta2Se8Br_gen_2597_relaxed__1,2.0,0.7745966692414834
CrystalLLM-no-sg,formula_Sr2Mg2NiGe4_gen_7023_relaxed__1_relaxed.cif,-0.0019553453,-0.1357288895691176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Mg2NiGe4_gen_7023_relaxed__1_relaxed.cif,-0.49353108,Sr2Mg2NiGe4_gen_7023_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_SrPrIn2_gen_10879_relaxed__1_relaxed.cif,-0.00082115084,-1.049930623387282e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPrIn2_gen_10879_relaxed__1_relaxed.cif,-0.464083,SrPrIn2_gen_10879_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sn4Bi7Au_gen_4939_relaxed__1_relaxed.cif,0.0014693066,-1.056531502497165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn4Bi7Au_gen_4939_relaxed__1_relaxed.cif,-0.04006216,Sn4Bi7Au_gen_4939_relaxed__1,5.5,1.0
CrystalLLM-no-sg,formula_Sm2Cd2Pb_gen_7941_relaxed__1_relaxed.cif,-0.00085880235,-6.011710359171437e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Cd2Pb_gen_7941_relaxed__1_relaxed.cif,-0.35945147,Sm2Cd2Pb_gen_7941_relaxed__1,4.4,2.1540659228538015
CrystalLLM-no-sg,formula_Sm6CS4N_gen_2316_relaxed__1_relaxed.cif,0.0023730434,-1.492724468888409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6CS4N_gen_2316_relaxed__1_relaxed.cif,-1.8600092,Sm6CS4N_gen_2316_relaxed__1,3.5,1.9364916731037085
CrystalLLM-no-sg,formula_SmTmTl6_gen_2135_relaxed__1_relaxed.cif,-4.6093017e-05,4.8504393985038495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmTmTl6_gen_2135_relaxed__1_relaxed.cif,-0.21028283,SmTmTl6_gen_2135_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TaMnTl3BiSe6_gen_11605_relaxed__1_relaxed.cif,0.9996762,-0.3285937217733841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaMnTl3BiSe6_gen_11605_relaxed__1_relaxed.cif,-0.5034473,TaMnTl3BiSe6_gen_11605_relaxed__1,2.5833333333333335,1.114924013354971
CrystalLLM-no-sg,formula_SmZnSb2_gen_9235_relaxed__1_relaxed.cif,-0.0025365874,-0.0666038426161823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmZnSb2_gen_9235_relaxed__1_relaxed.cif,-0.66448903,SmZnSb2_gen_9235_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Ta2CrCo_gen_2769_relaxed__1_relaxed.cif,-0.00046833977,-8.249607653648573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2CrCo_gen_2769_relaxed__1_relaxed.cif,-0.15052325,Ta2CrCo_gen_2769_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm2ErMg_gen_2391_relaxed__1_relaxed.cif,-0.00039457157,-6.7510436625264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2ErMg_gen_2391_relaxed__1_relaxed.cif,-0.01903382,Sm2ErMg_gen_2391_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr2La6IrOs_gen_2860_relaxed__1_relaxed.cif,0.045494378,-2.466932963206163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2La6IrOs_gen_2860_relaxed__1_relaxed.cif,0.8069736,Sr2La6IrOs_gen_2860_relaxed__1,2.727272727272727,3.249920533039905
CrystalLLM-no-sg,formula_SmB2IrRu_gen_6217_relaxed__1_relaxed.cif,-0.0008281097,-8.536838025266341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmB2IrRu_gen_6217_relaxed__1_relaxed.cif,0.6064321,SmB2IrRu_gen_6217_relaxed__1,3.6,3.3823069050575527
CrystalLLM-no-sg,formula_SmY2Al_gen_6918_relaxed__1_relaxed.cif,-0.001024574,-2.563717567024528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmY2Al_gen_6918_relaxed__1_relaxed.cif,-0.14597459,SmY2Al_gen_6918_relaxed__1,5.5,1.6583123951777
CrystalLLM-no-sg,formula_Sc7Br13_gen_6152_relaxed__1_relaxed.cif,-0.0017612502,-1.4274613909625942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc7Br13_gen_6152_relaxed__1_relaxed.cif,-1.7773827,Sc7Br13_gen_6152_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Ta3V_gen_378_relaxed__1_relaxed.cif,0.0010504089,-2.8540528946294845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta3V_gen_378_relaxed__1_relaxed.cif,0.08338511,Ta3V_gen_378_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm4Co2Sn5_gen_8224_relaxed__1_relaxed.cif,0.000711374,-2.7921346584593567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Co2Sn5_gen_8224_relaxed__1_relaxed.cif,-0.44542667,Sm4Co2Sn5_gen_8224_relaxed__1,3.272727272727273,2.1358800226310417
CrystalLLM-no-sg,formula_SmZn2Ni_gen_11618_relaxed__1_relaxed.cif,-0.0011055805,-1.917151439613164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmZn2Ni_gen_11618_relaxed__1_relaxed.cif,-0.13327268,SmZn2Ni_gen_11618_relaxed__1,5.5,3.5
CrystalLLM-no-sg,formula_Sr2TlZn_gen_5086_relaxed__1_relaxed.cif,-0.0021937825,-5.55257291239018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2TlZn_gen_5086_relaxed__1_relaxed.cif,-0.30309778,Sr2TlZn_gen_5086_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_SrLiYAu_gen_1515_relaxed__1_relaxed.cif,-0.0027036667,-6.999976734226402e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiYAu_gen_1515_relaxed__1_relaxed.cif,-0.5630001,SrLiYAu_gen_1515_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sn(BiSe2)2_gen_10319_relaxed__1_relaxed.cif,0.002427049,-0.8149088468792829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn(BiSe2)2_gen_10319_relaxed__1_relaxed.cif,-0.52592325,Sn(BiSe2)2_gen_10319_relaxed__1,3.4285714285714284,0.7284313590846836
CrystalLLM-no-sg,formula_ScAgPd_gen_8238_relaxed__1_relaxed.cif,-0.000115424395,-3.083565951576646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScAgPd_gen_8238_relaxed__1_relaxed.cif,-0.22106338,ScAgPd_gen_8238_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_SrInGa_gen_3408_relaxed__1_relaxed.cif,-0.0013639778,-0.4069439198631659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrInGa_gen_3408_relaxed__1_relaxed.cif,-0.442953,SrInGa_gen_3408_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sm4Ag3Au5_gen_5617_relaxed__1_relaxed.cif,0.0008253306,-6.776925876488307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Ag3Au5_gen_5617_relaxed__1_relaxed.cif,-0.61935496,Sm4Ag3Au5_gen_5617_relaxed__1,9.083333333333334,0.8620067027323834
CrystalLLM-no-sg,formula_SrCdGa_gen_547_relaxed__1_relaxed.cif,-0.0012535453,-0.7145424042309619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCdGa_gen_547_relaxed__1_relaxed.cif,-0.42425936,SrCdGa_gen_547_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_ScTiIr2_gen_8936_relaxed__1_relaxed.cif,-0.00037372857,-6.978558853795086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTiIr2_gen_8936_relaxed__1_relaxed.cif,-0.98153627,ScTiIr2_gen_8936_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Sr2AlIr_gen_757_relaxed__1_relaxed.cif,-0.00046133995,-1.6580552392543326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2AlIr_gen_757_relaxed__1_relaxed.cif,0.25599673,Sr2AlIr_gen_757_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm2Cd7Hg5_gen_406_relaxed__1_relaxed.cif,-0.0016767718,-1.2570083587036132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Cd7Hg5_gen_406_relaxed__1_relaxed.cif,-0.29247642,Sm2Cd7Hg5_gen_406_relaxed__1,6.2,2.749545416973504
CrystalLLM-no-sg,formula_Si3Ni4HPt4_gen_11825_relaxed__1_relaxed.cif,-0.00025345013,-17.789426847920573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si3Ni4HPt4_gen_11825_relaxed__1_relaxed.cif,-0.20460334,Si3Ni4HPt4_gen_11825_relaxed__1,4.166666666666667,1.863389981249825
CrystalLLM-no-sg,formula_SmErSb_gen_7359_relaxed__1_relaxed.cif,-0.0014094673,-8.425736713522053e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmErSb_gen_7359_relaxed__1_relaxed.cif,-0.87818074,SmErSb_gen_7359_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_SrZn4CuPd2_gen_11014_relaxed__1_relaxed.cif,-0.00026125833,-2.6061718114380987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrZn4CuPd2_gen_11014_relaxed__1_relaxed.cif,-0.22850041,SrZn4CuPd2_gen_11014_relaxed__1,4.0,3.278719262151
CrystalLLM-no-sg,formula_Sr8SnAs3I4_gen_3980_relaxed__1_relaxed.cif,0.00051843375,-0.6866111704704029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr8SnAs3I4_gen_3980_relaxed__1_relaxed.cif,-0.38166136,Sr8SnAs3I4_gen_3980_relaxed__1,4.666666666666667,8.498365855987974
CrystalLLM-no-sg,formula_Sr3Hf2Se3N2_gen_520_relaxed__1_relaxed.cif,-0.0024071708,-7.48409052549689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Hf2Se3N2_gen_520_relaxed__1_relaxed.cif,-1.2533896,Sr3Hf2Se3N2_gen_520_relaxed__1,5.0,4.147288270665544
CrystalLLM-no-sg,formula_Sr2Mg2Ir_gen_1094_relaxed__1_relaxed.cif,-0.00052677095,-5.79790615406239e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Mg2Ir_gen_1094_relaxed__1_relaxed.cif,-0.33941686,Sr2Mg2Ir_gen_1094_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Ta2ReMo_gen_2045_relaxed__1_relaxed.cif,0.0010536686,-3.386373409865733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2ReMo_gen_2045_relaxed__1_relaxed.cif,-0.18936409,Ta2ReMo_gen_2045_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_SmCu3_gen_3796_relaxed__1_relaxed.cif,-0.00012422353,-2.037918227298877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmCu3_gen_3796_relaxed__1_relaxed.cif,-0.04250227,SmCu3_gen_3796_relaxed__1,6.0,4.898979485566356
CrystalLLM-no-sg,formula_ScPtRh2_gen_6927_relaxed__1_relaxed.cif,-0.0013557002,-5.224568287722279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScPtRh2_gen_6927_relaxed__1_relaxed.cif,-0.414693,ScPtRh2_gen_6927_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Ta3Mo5_gen_5050_relaxed__1_relaxed.cif,-0.00035410374,-1.5432819679626564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta3Mo5_gen_5050_relaxed__1_relaxed.cif,-0.17004693,Ta3Mo5_gen_5050_relaxed__1,7.8,3.6
CrystalLLM-no-sg,formula_SmDyHgRu_gen_4491_relaxed__1_relaxed.cif,-0.00025792047,-1.4103645058920522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDyHgRu_gen_4491_relaxed__1_relaxed.cif,-0.26952937,SmDyHgRu_gen_4491_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr(LaRu)2_gen_7684_relaxed__1_relaxed.cif,-0.001171954,-1.8935101024304184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(LaRu)2_gen_7684_relaxed__1_relaxed.cif,-0.14272425,Sr(LaRu)2_gen_7684_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_SmEr2Zn_gen_6651_relaxed__1_relaxed.cif,-0.0011353567,-1.74643215380105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmEr2Zn_gen_6651_relaxed__1_relaxed.cif,-0.094474934,SmEr2Zn_gen_6651_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_ScCoNiGe_gen_3166_relaxed__1_relaxed.cif,-0.00030688941,-4.026812926173458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCoNiGe_gen_3166_relaxed__1_relaxed.cif,0.3135635,ScCoNiGe_gen_3166_relaxed__1,3.2,2.0396078054371136
CrystalLLM-no-sg,formula_TaNb2V_gen_1009_relaxed__1_relaxed.cif,0.0012931302,-2.4428910713850063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaNb2V_gen_1009_relaxed__1_relaxed.cif,-0.0076741874,TaNb2V_gen_1009_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Sr2ZnCu_gen_9187_relaxed__1_relaxed.cif,-0.00230062,-0.1077853890703277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2ZnCu_gen_9187_relaxed__1_relaxed.cif,-0.107573494,Sr2ZnCu_gen_9187_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sm2Cd_gen_10732_relaxed__1_relaxed.cif,-0.00068258494,-8.84059326541167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Cd_gen_10732_relaxed__1_relaxed.cif,-0.19594233,Sm2Cd_gen_10732_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Ta2W_gen_4153_relaxed__1_relaxed.cif,0.0019554496,-8.00999738326478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta2W_gen_4153_relaxed__1_relaxed.cif,-0.10784812,Ta2W_gen_4153_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sr3PdAu_gen_10490_relaxed__1_relaxed.cif,-0.0022292063,-1.7574725850561648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3PdAu_gen_10490_relaxed__1_relaxed.cif,-0.52335525,Sr3PdAu_gen_10490_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Sr2InSb3Rh4_gen_1854_relaxed__1_relaxed.cif,-0.0015013814,-1.997466031997104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2InSb3Rh4_gen_1854_relaxed__1_relaxed.cif,-0.62784874,Sr2InSb3Rh4_gen_1854_relaxed__1,3.6,1.4282856857085702
CrystalLLM-no-sg,formula_Sr2Pt3N2_gen_5298_relaxed__1_relaxed.cif,-0.0013027526,-1.5687614446480307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Pt3N2_gen_5298_relaxed__1_relaxed.cif,-0.45968485,Sr2Pt3N2_gen_5298_relaxed__1,3.7142857142857144,2.3733211036908783
CrystalLLM-no-sg,formula_SmCdAu6_gen_1645_relaxed__1_relaxed.cif,0.00047011673,-0.5341608214675604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmCdAu6_gen_1645_relaxed__1_relaxed.cif,-0.41096458,SmCdAu6_gen_1645_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SrLi2Mn2OF6_gen_616_relaxed__1_relaxed.cif,0.9993311,-1.6989096245147493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi2Mn2OF6_gen_616_relaxed__1_relaxed.cif,-2.9785635,SrLi2Mn2OF6_gen_616_relaxed__1,2.7857142857142856,1.3720980508784675
CrystalLLM-no-sg,formula_SnO2_gen_5663_relaxed__1_relaxed.cif,0.99998844,-2.6369241247242857e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnO2_gen_5663_relaxed__1_relaxed.cif,-2.1214802,SnO2_gen_5663_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_SrCuH3_gen_3519_relaxed__1_relaxed.cif,0.2031874,-14.779868269925428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCuH3_gen_3519_relaxed__1_relaxed.cif,-0.4215438,SrCuH3_gen_3519_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Sm3Co2_gen_3873_relaxed__1_relaxed.cif,-0.0013609417,-1.8609842768296136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Co2_gen_3873_relaxed__1_relaxed.cif,0.56020856,Sm3Co2_gen_3873_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_SnPtAu6_gen_968_relaxed__1_relaxed.cif,0.0015181489,-7.579315078077546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnPtAu6_gen_968_relaxed__1_relaxed.cif,-0.072047986,SnPtAu6_gen_968_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrTb2BiO6_gen_510_relaxed__1_relaxed.cif,1.0004983,-4.722695022988766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTb2BiO6_gen_510_relaxed__1_relaxed.cif,-3.1154242,SrTb2BiO6_gen_510_relaxed__1,3.7,1.2688577540449522
CrystalLLM-no-sg,formula_SmMgAlZn7_gen_11151_relaxed__1_relaxed.cif,-0.00059572235,-2.8245008426867764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmMgAlZn7_gen_11151_relaxed__1_relaxed.cif,0.015717864,SmMgAlZn7_gen_11151_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Sn2Ge_gen_2665_relaxed__1_relaxed.cif,0.00073075294,-1.5339026320242877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn2Ge_gen_2665_relaxed__1_relaxed.cif,0.24747217,Sn2Ge_gen_2665_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Sr3In3PbO11_gen_2591_relaxed__1_relaxed.cif,0.99860823,-0.1947395832236969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3In3PbO11_gen_2591_relaxed__1_relaxed.cif,-1.8505822,Sr3In3PbO11_gen_2591_relaxed__1,2.411764705882353,1.647058823529412
CrystalLLM-no-sg,formula_Ta3Mo_gen_7940_relaxed__1_relaxed.cif,0.0008991249,-3.9408934190167737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta3Mo_gen_7940_relaxed__1_relaxed.cif,-0.003761202,Ta3Mo_gen_7940_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm2H6IrRu_gen_8995_relaxed__1_relaxed.cif,-0.0017849207,-43.37497987495455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2H6IrRu_gen_8995_relaxed__1_relaxed.cif,-0.4924057,Sm2H6IrRu_gen_8995_relaxed__1,3.230769230769231,2.4854606802159247
CrystalLLM-no-sg,formula_ScZnCo2_gen_11836_relaxed__1_relaxed.cif,-0.0006479025,-3.603844000240564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScZnCo2_gen_11836_relaxed__1_relaxed.cif,0.046818987,ScZnCo2_gen_11836_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_SrCa2LaCd4_gen_9059_relaxed__1_relaxed.cif,-0.0008110404,-0.9585006285956787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa2LaCd4_gen_9059_relaxed__1_relaxed.cif,-0.28717518,SrCa2LaCd4_gen_9059_relaxed__1,3.75,3.307189138830738
CrystalLLM-no-sg,formula_Sm3GeBr3_gen_4463_relaxed__1_relaxed.cif,-0.0005523823,-0.3719214587819102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3GeBr3_gen_4463_relaxed__1_relaxed.cif,-1.6319999,Sm3GeBr3_gen_4463_relaxed__1,5.142857142857143,1.3552618543578767
CrystalLLM-no-sg,formula_Si5Ag5Au_gen_8228_relaxed__1_relaxed.cif,0.00060298666,-3.127633726204158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si5Ag5Au_gen_8228_relaxed__1_relaxed.cif,0.3388156,Si5Ag5Au_gen_8228_relaxed__1,7.2,1.9899748742132397
CrystalLLM-no-sg,formula_TaAl5_gen_41_relaxed__1_relaxed.cif,0.00030333176,-1.112231218670047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaAl5_gen_41_relaxed__1_relaxed.cif,-0.24564393,TaAl5_gen_41_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-no-sg,formula_SrLaAg2_gen_8483_relaxed__1_relaxed.cif,-0.001449205,-8.020356218594302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLaAg2_gen_8483_relaxed__1_relaxed.cif,-0.26698244,SrLaAg2_gen_8483_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Sm3Ho_gen_9571_relaxed__1_relaxed.cif,-0.0005544126,-0.7161989339073866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Ho_gen_9571_relaxed__1_relaxed.cif,0.017785653,Sm3Ho_gen_9571_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr2HgBPd6_gen_574_relaxed__1_relaxed.cif,-0.00041601062,-9.02831804316799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2HgBPd6_gen_574_relaxed__1_relaxed.cif,-0.22862226,Sr2HgBPd6_gen_574_relaxed__1,7.6,2.615339366124404
CrystalLLM-no-sg,formula_SrAl4Co_gen_7396_relaxed__1_relaxed.cif,-0.00068186224,-1.202796362135062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAl4Co_gen_7396_relaxed__1_relaxed.cif,-0.4071778,SrAl4Co_gen_7396_relaxed__1,5.166666666666667,3.2871804872193366
CrystalLLM-no-sg,formula_SrLa2Au_gen_10631_relaxed__1_relaxed.cif,-0.00026800856,-2.149489935289019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLa2Au_gen_10631_relaxed__1_relaxed.cif,-0.101940215,SrLa2Au_gen_10631_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Si4SnPt5_gen_9028_relaxed__1_relaxed.cif,0.0007662289,4.737552833735867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si4SnPt5_gen_9028_relaxed__1_relaxed.cif,-0.3597718,Si4SnPt5_gen_9028_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Sr2CdAg3Sn4_gen_7028_relaxed__1_relaxed.cif,0.00014122948,-1.0176548761807052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CdAg3Sn4_gen_7028_relaxed__1_relaxed.cif,-0.36169815,Sr2CdAg3Sn4_gen_7028_relaxed__1,5.555555555555555,2.9855619650098673
CrystalLLM-no-sg,formula_Sr2Mg3AgHg4_gen_4118_relaxed__1_relaxed.cif,-0.0022603013,-0.0257695596634966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Mg3AgHg4_gen_4118_relaxed__1_relaxed.cif,-0.36682755,Sr2Mg3AgHg4_gen_4118_relaxed__1,7.0,1.7320508075688772
CrystalLLM-no-sg,formula_Sr2CuAsN_gen_7633_relaxed__1_relaxed.cif,0.0002361834,-3.436413320628197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CuAsN_gen_7633_relaxed__1_relaxed.cif,-0.6045289,Sr2CuAsN_gen_7633_relaxed__1,6.0,2.6832815729997477
CrystalLLM-no-sg,formula_Sm2Al3Pt4_gen_3527_relaxed__1_relaxed.cif,-0.0007501468,-3.358782558312684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Al3Pt4_gen_3527_relaxed__1_relaxed.cif,-1.0778995,Sm2Al3Pt4_gen_3527_relaxed__1,4.222222222222222,3.010270485365348
CrystalLLM-no-sg,formula_Sm5Ho2Er3Mg2_gen_2797_relaxed__1_relaxed.cif,-0.0005819127,-1.642863747721473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5Ho2Er3Mg2_gen_2797_relaxed__1_relaxed.cif,0.02353102,Sm5Ho2Er3Mg2_gen_2797_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Sn3Hg_gen_4124_relaxed__1_relaxed.cif,-0.00064045936,-0.2997518716321545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn3Hg_gen_4124_relaxed__1_relaxed.cif,0.011331648,Sn3Hg_gen_4124_relaxed__1,6.5,5.5
CrystalLLM-no-sg,formula_Sr(ZnIn)2_gen_5591_relaxed__1_relaxed.cif,-0.0021744296,-7.039385233674678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(ZnIn)2_gen_5591_relaxed__1_relaxed.cif,-0.28131315,Sr(ZnIn)2_gen_5591_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Sm3N2_gen_7285_relaxed__1_relaxed.cif,0.00023152307,-9.0120740771628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3N2_gen_7285_relaxed__1_relaxed.cif,-0.561097,Sm3N2_gen_7285_relaxed__1,2.8,1.6
CrystalLLM-no-sg,formula_SrTl9Cd2_gen_9806_relaxed__1_relaxed.cif,-0.0018217005,-0.7904685068140808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTl9Cd2_gen_9806_relaxed__1_relaxed.cif,-0.058222696,SrTl9Cd2_gen_9806_relaxed__1,7.6,1.7435595774162693
CrystalLLM-no-sg,formula_Ta5Pt_gen_7701_relaxed__1_relaxed.cif,0.00044762343,-2.3232625666544138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta5Pt_gen_7701_relaxed__1_relaxed.cif,-0.272517,Ta5Pt_gen_7701_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_SrMg(CuSn)2_gen_10764_relaxed__1_relaxed.cif,-0.0007477775,-5.9113115203486624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrMg(CuSn)2_gen_10764_relaxed__1_relaxed.cif,-0.34389567,SrMg(CuSn)2_gen_10764_relaxed__1,6.666666666666667,2.6874192494328497
CrystalLLM-no-sg,formula_SmYAlZn_gen_226_relaxed__1_relaxed.cif,-0.0005148202,-3.391882332822645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmYAlZn_gen_226_relaxed__1_relaxed.cif,-0.0024670511,SmYAlZn_gen_226_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr2(CdAg)5_gen_1164_relaxed__1_relaxed.cif,-0.0016608611,-0.0191937980276101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2(CdAg)5_gen_1164_relaxed__1_relaxed.cif,-0.25547126,Sr2(CdAg)5_gen_1164_relaxed__1,6.0,1.6733200530681511
CrystalLLM-no-sg,formula_Sm2ErTmSe6_gen_3938_relaxed__1_relaxed.cif,0.004333742,-0.916402227621151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2ErTmSe6_gen_3938_relaxed__1_relaxed.cif,-1.7316896,Sm2ErTmSe6_gen_3938_relaxed__1,3.6666666666666665,0.816496580927726
CrystalLLM-no-sg,formula_Sc7P2HS4_gen_6715_relaxed__1_relaxed.cif,-0.0016357824,-3.4321151052610195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc7P2HS4_gen_6715_relaxed__1_relaxed.cif,-1.8633821,Sc7P2HS4_gen_6715_relaxed__1,5.538461538461538,0.6343239424027171
CrystalLLM-no-sg,formula_SrGa3Ni2_gen_6520_relaxed__1_relaxed.cif,-0.0023481883,-0.3808691129305321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGa3Ni2_gen_6520_relaxed__1_relaxed.cif,-0.4525881,SrGa3Ni2_gen_6520_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_Sr2Ga4Pt3Pb_gen_6831_relaxed__1_relaxed.cif,-0.00081459805,-1.1136418001908277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Ga4Pt3Pb_gen_6831_relaxed__1_relaxed.cif,-0.4536528,Sr2Ga4Pt3Pb_gen_6831_relaxed__1,5.25,1.6393596310755
CrystalLLM-no-sg,formula_SnBiAu_gen_9388_relaxed__1_relaxed.cif,0.00082261115,-0.0592619104800709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBiAu_gen_9388_relaxed__1_relaxed.cif,-0.062607504,SnBiAu_gen_9388_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_SrZnInPt2_gen_11876_relaxed__1_relaxed.cif,-0.00037661195,-1.0228368969155393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrZnInPt2_gen_11876_relaxed__1_relaxed.cif,-0.65175325,SrZnInPt2_gen_11876_relaxed__1,6.0,3.03315017762062
CrystalLLM-no-sg,formula_SrYTl4_gen_10817_relaxed__1_relaxed.cif,-0.000819467,-0.633126875218255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrYTl4_gen_10817_relaxed__1_relaxed.cif,-0.29484814,SrYTl4_gen_10817_relaxed__1,8.0,2.160246899469287
CrystalLLM-no-sg,formula_SnHg2_gen_8161_relaxed__1_relaxed.cif,-0.00033955276,-0.2740437571494541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnHg2_gen_8161_relaxed__1_relaxed.cif,-0.010535166,SnHg2_gen_8161_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_SrAg2PbBr6_gen_7990_relaxed__1_relaxed.cif,1.0007589,-0.3906451030887166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAg2PbBr6_gen_7990_relaxed__1_relaxed.cif,-1.2828666,SrAg2PbBr6_gen_7990_relaxed__1,3.0,1.8973665961010275
CrystalLLM-no-sg,formula_Sc3Se_gen_8280_relaxed__1_relaxed.cif,-0.0013243183,-0.0640880801821691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc3Se_gen_8280_relaxed__1_relaxed.cif,-0.90723836,Sc3Se_gen_8280_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_SrSnF4_gen_11680_relaxed__1_relaxed.cif,0.99907124,-3.0516645909848403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSnF4_gen_11680_relaxed__1_relaxed.cif,-3.3344274,SrSnF4_gen_11680_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_SrTmPd2_gen_1772_relaxed__1_relaxed.cif,-0.0003020279,-2.690036768265924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTmPd2_gen_1772_relaxed__1_relaxed.cif,-0.48100397,SrTmPd2_gen_1772_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Sm2(SiIr)3_gen_6971_relaxed__1_relaxed.cif,0.00043361261,-0.7202465177623438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2(SiIr)3_gen_6971_relaxed__1_relaxed.cif,-0.92089355,Sm2(SiIr)3_gen_6971_relaxed__1,4.285714285714286,3.1943828249996997
CrystalLLM-no-sg,formula_Sr4Mg(CO4)3_gen_8350_relaxed__1_relaxed.cif,0.99841714,-14.555825162030438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Mg(CO4)3_gen_8350_relaxed__1_relaxed.cif,-2.122219,Sr4Mg(CO4)3_gen_8350_relaxed__1,2.2,1.4352700094407322
CrystalLLM-no-sg,formula_SmYCu2_gen_7102_relaxed__1_relaxed.cif,0.0025890209,-1.1057942977881132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmYCu2_gen_7102_relaxed__1_relaxed.cif,-0.2079764,SmYCu2_gen_7102_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_SrPbAu2_gen_10001_relaxed__1_relaxed.cif,-0.0006304905,-1.179784891802785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPbAu2_gen_10001_relaxed__1_relaxed.cif,-0.58294624,SrPbAu2_gen_10001_relaxed__1,3.5,2.598076211353316
CrystalLLM-no-sg,formula_Sr2LiBrN_gen_1631_relaxed__1_relaxed.cif,-0.0004670024,-0.9792960287461816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2LiBrN_gen_1631_relaxed__1_relaxed.cif,-0.97581744,Sr2LiBrN_gen_1631_relaxed__1,4.8,0.39999999999999997
CrystalLLM-no-sg,formula_Sr2LiLa4Tl3_gen_1688_relaxed__1_relaxed.cif,3.9041042e-05,-0.91236036444918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2LiLa4Tl3_gen_1688_relaxed__1_relaxed.cif,-0.184321,Sr2LiLa4Tl3_gen_1688_relaxed__1,4.25,3.418698582794336
CrystalLLM-no-sg,formula_SrMg(AlGa)2_gen_9343_relaxed__1_relaxed.cif,-0.000366237,-2.803432484958817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrMg(AlGa)2_gen_9343_relaxed__1_relaxed.cif,-0.3741085,SrMg(AlGa)2_gen_9343_relaxed__1,3.8,2.039607805437114
CrystalLLM-no-sg,formula_ScZnAu_gen_5414_relaxed__1_relaxed.cif,-0.0020671114,-2.893920848464991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScZnAu_gen_5414_relaxed__1_relaxed.cif,-0.0025663823,ScZnAu_gen_5414_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_ScIO_gen_8671_relaxed__1_relaxed.cif,1.0002732,-0.6624890355094293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScIO_gen_8671_relaxed__1_relaxed.cif,-2.8233602,ScIO_gen_8671_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_SrLi6Cd5In_gen_2298_relaxed__1_relaxed.cif,-0.0028988458,-0.3178025818567633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi6Cd5In_gen_2298_relaxed__1_relaxed.cif,-0.26252812,SrLi6Cd5In_gen_2298_relaxed__1,4.9,2.3853720883753127
CrystalLLM-no-sg,formula_Sc5Pd2Ru2O11_gen_1233_relaxed__1_relaxed.cif,0.008536853,-6.60822067177017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc5Pd2Ru2O11_gen_1233_relaxed__1_relaxed.cif,-2.6807833,Sc5Pd2Ru2O11_gen_1233_relaxed__1,3.6666666666666665,1.1547005383792515
CrystalLLM-no-sg,formula_Sn2BiPb_gen_5690_relaxed__1_relaxed.cif,2.4344772e-05,-0.4317336684483326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn2BiPb_gen_5690_relaxed__1_relaxed.cif,-0.031909063,Sn2BiPb_gen_5690_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Sm5Dy3Tm4_gen_1916_relaxed__1_relaxed.cif,-0.0007279292,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm5Dy3Tm4_gen_1916_relaxed__1_relaxed.cif,,Sm5Dy3Tm4_gen_1916_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_SiOs3_gen_64_relaxed__1_relaxed.cif,-0.0018883161,-3.537855731042988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiOs3_gen_64_relaxed__1_relaxed.cif,0.024637446,SiOs3_gen_64_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ScSi_gen_5196_relaxed__1_relaxed.cif,-5.344674e-05,-1.3766764843640824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScSi_gen_5196_relaxed__1_relaxed.cif,-0.81363165,ScSi_gen_5196_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_Sr7Tl3_gen_6436_relaxed__1_relaxed.cif,-0.0016568266,-2.2743111041423902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr7Tl3_gen_6436_relaxed__1_relaxed.cif,-0.4071167,Sr7Tl3_gen_6436_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_SrTmCuO4_gen_9083_relaxed__1_relaxed.cif,-0.00026702136,-4.997721158354056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTmCuO4_gen_9083_relaxed__1_relaxed.cif,-1.8727851,SrTmCuO4_gen_9083_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-no-sg,formula_SmBi2IO4_gen_5314_relaxed__1_relaxed.cif,0.9997039,-0.7590991141126686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmBi2IO4_gen_5314_relaxed__1_relaxed.cif,-2.2217076,SmBi2IO4_gen_5314_relaxed__1,6.5,5.267826876426369
CrystalLLM-no-sg,formula_Sn7Ir3_gen_1521_relaxed__1_relaxed.cif,0.0014566854,-4.9185842719323696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn7Ir3_gen_1521_relaxed__1_relaxed.cif,-0.24192707,Sn7Ir3_gen_1521_relaxed__1,3.923076923076923,1.6853001769389728
CrystalLLM-no-sg,formula_SrLa4W2O13_gen_7198_relaxed__1_relaxed.cif,0.99813974,-3.656033962845695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLa4W2O13_gen_7198_relaxed__1_relaxed.cif,-3.2432528,SrLa4W2O13_gen_7198_relaxed__1,2.526315789473684,1.3521297451226453
CrystalLLM-no-sg,formula_Sm2ZnAs3Rh4_gen_8169_relaxed__1_relaxed.cif,-0.00020334125,-2.1463508914939013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2ZnAs3Rh4_gen_8169_relaxed__1_relaxed.cif,-0.92245615,Sm2ZnAs3Rh4_gen_8169_relaxed__1,4.75,0.82915619758885
CrystalLLM-no-sg,formula_Sr2LiIn_gen_7327_relaxed__1_relaxed.cif,-0.0012652203,-2.2849433640144987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2LiIn_gen_7327_relaxed__1_relaxed.cif,-0.19225991,Sr2LiIn_gen_7327_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ScReSi_gen_420_relaxed__1_relaxed.cif,-0.0009170361,-3.6964239968577166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScReSi_gen_420_relaxed__1_relaxed.cif,-0.5319758,ScReSi_gen_420_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_SmDy6Ho_gen_1693_relaxed__1_relaxed.cif,-0.0007076673,-0.4755587220520463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy6Ho_gen_1693_relaxed__1_relaxed.cif,0.019938648,SmDy6Ho_gen_1693_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Si2Ni3Ru_gen_259_relaxed__1_relaxed.cif,-0.00029516593,-4.797850461153153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Si2Ni3Ru_gen_259_relaxed__1_relaxed.cif,0.30818364,Si2Ni3Ru_gen_259_relaxed__1,7.333333333333333,3.39934634239519
CrystalLLM-no-sg,formula_Sr2InGa6Sn_gen_7240_relaxed__1_relaxed.cif,0.00029070303,-0.8310189660798746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2InGa6Sn_gen_7240_relaxed__1_relaxed.cif,-0.27067906,Sr2InGa6Sn_gen_7240_relaxed__1,3.3333333333333335,2.426703296426839
CrystalLLM-no-sg,formula_SrCaAgAu_gen_8516_relaxed__1_relaxed.cif,-0.0022433288,-0.8414297420367126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCaAgAu_gen_8516_relaxed__1_relaxed.cif,-0.21189773,SrCaAgAu_gen_8516_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sm6DySc_gen_7048_relaxed__1_relaxed.cif,-0.0008425005,-3.5710742729365204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6DySc_gen_7048_relaxed__1_relaxed.cif,1.509656,Sm6DySc_gen_7048_relaxed__1,2.8,0.9797958971132713
CrystalLLM-no-sg,formula_Sc4IBr5_gen_11881_relaxed__1_relaxed.cif,0.00020642206,-0.0269950830029281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc4IBr5_gen_11881_relaxed__1_relaxed.cif,-1.5707297,Sc4IBr5_gen_11881_relaxed__1,3.3636363636363638,0.9791208740244551
CrystalLLM-no-sg,formula_Sm2(DyMg)3_gen_11207_relaxed__1_relaxed.cif,-0.0003687963,8.772533692935781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2(DyMg)3_gen_11207_relaxed__1_relaxed.cif,-0.036472246,Sm2(DyMg)3_gen_11207_relaxed__1,8.5,1.3228756555322954
CrystalLLM-no-sg,formula_SrMg2CdHg4_gen_4335_relaxed__1_relaxed.cif,-0.0010574274,-2.1562379816714263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrMg2CdHg4_gen_4335_relaxed__1_relaxed.cif,-0.24424012,SrMg2CdHg4_gen_4335_relaxed__1,4.5,2.9154759474226504
CrystalLLM-no-sg,formula_SmYZn6_gen_3945_relaxed__1_relaxed.cif,-0.001088284,-1.5008927363278128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmYZn6_gen_3945_relaxed__1_relaxed.cif,-0.35441554,SmYZn6_gen_3945_relaxed__1,4.25,2.48746859276655
CrystalLLM-no-sg,formula_Sr2CdH2_gen_11390_relaxed__1_relaxed.cif,0.00804361,-0.9667834929308688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CdH2_gen_11390_relaxed__1_relaxed.cif,-0.55206037,Sr2CdH2_gen_11390_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_SmNi4B_gen_10515_relaxed__1_relaxed.cif,-0.0010808595,-1.977407310101663e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmNi4B_gen_10515_relaxed__1_relaxed.cif,-0.433652,SmNi4B_gen_10515_relaxed__1,5.0,4.358898943540674
CrystalLLM-no-sg,formula_SrPH_gen_11827_relaxed__1_relaxed.cif,0.99812174,-35.101088324525044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPH_gen_11827_relaxed__1_relaxed.cif,-0.60962796,SrPH_gen_11827_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_SmPbAu2_gen_11810_relaxed__1_relaxed.cif,0.00077398494,-1.2596317453854589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmPbAu2_gen_11810_relaxed__1_relaxed.cif,-0.5825369,SmPbAu2_gen_11810_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_SrEuAgAu_gen_11528_relaxed__1_relaxed.cif,-0.0017147325,-1.0068928336714609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrEuAgAu_gen_11528_relaxed__1_relaxed.cif,-0.20268533,SrEuAgAu_gen_11528_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sc6As5H_gen_6231_relaxed__1_relaxed.cif,-0.0012518913,-2.284866556332821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc6As5H_gen_6231_relaxed__1_relaxed.cif,-0.7897407,Sc6As5H_gen_6231_relaxed__1,7.714285714285714,3.4522988495984497
CrystalLLM-no-sg,formula_SrEu2Ga_gen_3200_relaxed__1_relaxed.cif,-0.001738444,-0.9448558078539286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrEu2Ga_gen_3200_relaxed__1_relaxed.cif,-0.2991389,SrEu2Ga_gen_3200_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Sm2Al2Cu5Pt11_gen_1619_relaxed__1_relaxed.cif,-0.00065403804,-0.507365875717618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Al2Cu5Pt11_gen_1619_relaxed__1_relaxed.cif,-0.555235,Sm2Al2Cu5Pt11_gen_1619_relaxed__1,5.363636363636363,1.8719327529067276
CrystalLLM-no-sg,formula_SmTm3Sc4_gen_11092_relaxed__1_relaxed.cif,-0.00079646707,-2.882698678502268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmTm3Sc4_gen_11092_relaxed__1_relaxed.cif,0.5942029,SmTm3Sc4_gen_11092_relaxed__1,5.714285714285714,3.534090536243709
CrystalLLM-no-sg,formula_SiGePd5_gen_2925_relaxed__1_relaxed.cif,0.00037179515,-1.1616097570062192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SiGePd5_gen_2925_relaxed__1_relaxed.cif,-0.52554315,SiGePd5_gen_2925_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_Sr3AsI6_gen_10582_relaxed__1_relaxed.cif,1.0004228,-0.9789982618774722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3AsI6_gen_10582_relaxed__1_relaxed.cif,-1.5360494,Sr3AsI6_gen_10582_relaxed__1,3.727272727272727,2.004127971368055
CrystalLLM-no-sg,formula_SnPt2Pb_gen_10837_relaxed__1_relaxed.cif,0.00017628074,-0.3664243695946805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnPt2Pb_gen_10837_relaxed__1_relaxed.cif,-0.31845957,SnPt2Pb_gen_10837_relaxed__1,5.0,1.5811388300841898
CrystalLLM-no-sg,formula_SrIrC_gen_3551_relaxed__1_relaxed.cif,0.0003402084,-1.532832864096803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrIrC_gen_3551_relaxed__1_relaxed.cif,-0.23267725,SrIrC_gen_3551_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-no-sg,formula_ScMnAl4_gen_11974_relaxed__1_relaxed.cif,-0.00036032498,-4.739303968001078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScMnAl4_gen_11974_relaxed__1_relaxed.cif,-0.26498786,ScMnAl4_gen_11974_relaxed__1,3.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_SrNdIn2_gen_2385_relaxed__1_relaxed.cif,-0.0006898716,4.801372255084251e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrNdIn2_gen_2385_relaxed__1_relaxed.cif,-0.46554998,SrNdIn2_gen_2385_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Sr2HoIr2_gen_3537_relaxed__1_relaxed.cif,0.0004897937,-0.6962613996963039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2HoIr2_gen_3537_relaxed__1_relaxed.cif,-0.15224606,Sr2HoIr2_gen_3537_relaxed__1,2.4,1.3564659966250538
CrystalLLM-no-sg,formula_SmDy4Cd3_gen_9267_relaxed__1_relaxed.cif,-0.00082611665,-3.5023976090931854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy4Cd3_gen_9267_relaxed__1_relaxed.cif,-0.17380112,SmDy4Cd3_gen_9267_relaxed__1,8.0,2.6186146828319083
CrystalLLM-no-sg,formula_Sm3Sn7IrRu_gen_2816_relaxed__1_relaxed.cif,0.0006243922,-1.089348147186541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Sn7IrRu_gen_2816_relaxed__1_relaxed.cif,-0.56274164,Sm3Sn7IrRu_gen_2816_relaxed__1,4.0,1.9069251784911847
CrystalLLM-no-sg,formula_SrGa2Pt_gen_3344_relaxed__1_relaxed.cif,-0.0006267801,-6.208413640273806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGa2Pt_gen_3344_relaxed__1_relaxed.cif,-0.58949673,SrGa2Pt_gen_3344_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_SrSnIr_gen_9720_relaxed__1_relaxed.cif,0.0012821816,-2.345398463178161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSnIr_gen_9720_relaxed__1_relaxed.cif,0.24730414,SrSnIr_gen_9720_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Sm(ZnGa)2_gen_6667_relaxed__1_relaxed.cif,-0.0016523637,-1.918487804297812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm(ZnGa)2_gen_6667_relaxed__1_relaxed.cif,-0.3566709,Sm(ZnGa)2_gen_6667_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Sm2Ge2Ru2C_gen_3287_relaxed__1_relaxed.cif,-0.00053964555,-2.8955246526226968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Ge2Ru2C_gen_3287_relaxed__1_relaxed.cif,-0.0014027357,Sm2Ge2Ru2C_gen_3287_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_SrLiMnMoO6_gen_1632_relaxed__1_relaxed.cif,0.99849975,-5.528938582081644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiMnMoO6_gen_1632_relaxed__1_relaxed.cif,-2.1143231,SrLiMnMoO6_gen_1632_relaxed__1,2.5,2.1563858652847827
CrystalLLM-no-sg,formula_Sr2PrPbS5_gen_9729_relaxed__1_relaxed.cif,0.99843764,-7.700889720593067e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2PrPbS5_gen_9729_relaxed__1_relaxed.cif,-1.9360955,Sr2PrPbS5_gen_9729_relaxed__1,4.555555555555555,1.1653431646335017
CrystalLLM-no-sg,formula_Sr2CaHg_gen_4671_relaxed__1_relaxed.cif,-0.0014249235,-0.8109970389801813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2CaHg_gen_4671_relaxed__1_relaxed.cif,-0.329522,Sr2CaHg_gen_4671_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_ScCuBr_gen_180_relaxed__1_relaxed.cif,0.0014580712,-3.1911860728554444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCuBr_gen_180_relaxed__1_relaxed.cif,-0.3367846,ScCuBr_gen_180_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Sm3BN4_gen_2567_relaxed__1_relaxed.cif,-0.0010283366,-6.225479658931094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3BN4_gen_2567_relaxed__1_relaxed.cif,0.66414404,Sm3BN4_gen_2567_relaxed__1,3.75,5.2855936279664935
CrystalLLM-no-sg,formula_SnBr2_gen_7564_relaxed__1_relaxed.cif,0.99921155,-0.2031416363082951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBr2_gen_7564_relaxed__1_relaxed.cif,-0.8278092,SnBr2_gen_7564_relaxed__1,3.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Sm2In_gen_6482_relaxed__1_relaxed.cif,-0.00047997385,-1.0642028661780021e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2In_gen_6482_relaxed__1_relaxed.cif,-0.3367193,Sm2In_gen_6482_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Sr4Bi11Pd2_gen_11304_relaxed__1_relaxed.cif,0.0015439801,-0.8458916963452098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Bi11Pd2_gen_11304_relaxed__1_relaxed.cif,-0.42552042,Sr4Bi11Pd2_gen_11304_relaxed__1,4.6,2.244994432064365
CrystalLLM-no-sg,formula_SmDyZnPd_gen_2109_relaxed__1_relaxed.cif,-0.000782378,-2.669021040403405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDyZnPd_gen_2109_relaxed__1_relaxed.cif,0.42935362,SmDyZnPd_gen_2109_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrLiCuSb2_gen_1880_relaxed__1_relaxed.cif,0.031288695,-2.086399553856879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiCuSb2_gen_1880_relaxed__1_relaxed.cif,-0.6729164,SrLiCuSb2_gen_1880_relaxed__1,3.6,1.9595917942265424
CrystalLLM-no-sg,formula_SrGaAu3_gen_11550_relaxed__1_relaxed.cif,0.00033030286,-1.2055502377803675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrGaAu3_gen_11550_relaxed__1_relaxed.cif,-0.5092592,SrGaAu3_gen_11550_relaxed__1,6.8,3.1874754901018454
CrystalLLM-no-sg,formula_Sr2InAs3_gen_749_relaxed__1_relaxed.cif,0.99824,-1.475826521652967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2InAs3_gen_749_relaxed__1_relaxed.cif,-0.77864385,Sr2InAs3_gen_749_relaxed__1,2.1666666666666665,0.8975274678557507
CrystalLLM-no-sg,formula_Sm2(DyEr)3_gen_1703_relaxed__1_relaxed.cif,-0.0010398291,-3.243779260163752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2(DyEr)3_gen_1703_relaxed__1_relaxed.cif,0.726035,Sm2(DyEr)3_gen_1703_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-no-sg,formula_Sr3Sm3YSe8_gen_5304_relaxed__1_relaxed.cif,-0.0013078935,-1.4753221200991513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Sm3YSe8_gen_5304_relaxed__1_relaxed.cif,-1.1687976,Sr3Sm3YSe8_gen_5304_relaxed__1,6.095238095238095,1.1507662831994832
CrystalLLM-no-sg,formula_Sm3ZnGa_gen_3195_relaxed__1_relaxed.cif,-0.0010284446,-1.1058331303641615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3ZnGa_gen_3195_relaxed__1_relaxed.cif,-0.33160684,Sm3ZnGa_gen_3195_relaxed__1,4.0,1.2649110640673518
CrystalLLM-no-sg,formula_SmCdSnHg_gen_440_relaxed__1_relaxed.cif,-0.0009854361,-1.436109985532101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmCdSnHg_gen_440_relaxed__1_relaxed.cif,-0.17677382,SmCdSnHg_gen_440_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_SmCdAgHg_gen_10738_relaxed__1_relaxed.cif,-0.00022220984,-1.9121558258367548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmCdAgHg_gen_10738_relaxed__1_relaxed.cif,0.0006625205,SmCdAgHg_gen_10738_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SrPbAu_gen_6241_relaxed__1_relaxed.cif,-0.0014509186,-1.3526256549370883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrPbAu_gen_6241_relaxed__1_relaxed.cif,-0.62962973,SrPbAu_gen_6241_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sr2Al3Ir2_gen_11274_relaxed__1_relaxed.cif,0.00040903687,-0.1862791067937414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Al3Ir2_gen_11274_relaxed__1_relaxed.cif,-0.5872951,Sr2Al3Ir2_gen_11274_relaxed__1,2.2857142857142856,0.45175395145262565
CrystalLLM-no-sg,formula_SrAsHPt2_gen_2694_relaxed__1_relaxed.cif,-7.227808e-05,-0.1432577610306045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAsHPt2_gen_2694_relaxed__1_relaxed.cif,-0.6921438,SrAsHPt2_gen_2694_relaxed__1,3.0,0.6324555320336759
CrystalLLM-no-sg,formula_ScCuPd2_gen_6213_relaxed__1_relaxed.cif,-0.00076872855,-3.601228746621841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScCuPd2_gen_6213_relaxed__1_relaxed.cif,-0.50296247,ScCuPd2_gen_6213_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Sr4Sn2Pt3Au_gen_2330_relaxed__1_relaxed.cif,0.00032262504,-1.2817058023771088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Sn2Pt3Au_gen_2330_relaxed__1_relaxed.cif,-0.7626672,Sr4Sn2Pt3Au_gen_2330_relaxed__1,2.7777777777777777,1.314684396244359
CrystalLLM-no-sg,formula_Sr3Co2PbCl12_gen_5461_relaxed__1_relaxed.cif,0.31016487,-4.570526052235005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Co2PbCl12_gen_5461_relaxed__1_relaxed.cif,-2.0174088,Sr3Co2PbCl12_gen_5461_relaxed__1,3.5,2.207940216581962
CrystalLLM-no-sg,formula_Sr2Ta2N5_gen_2601_relaxed__1_relaxed.cif,0.999444,-8.933995954765653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Ta2N5_gen_2601_relaxed__1_relaxed.cif,-0.7643932,Sr2Ta2N5_gen_2601_relaxed__1,3.25,2.9047375096555625
CrystalLLM-no-sg,formula_Sn3NO3_gen_9091_relaxed__1_relaxed.cif,-0.0024926737,-5.944516367663168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn3NO3_gen_9091_relaxed__1_relaxed.cif,-0.48968714,Sn3NO3_gen_9091_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_Sr2LiLaH11Pd3_gen_9649_relaxed__1_relaxed.cif,-5.468726e-06,-6.942523680229626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2LiLaH11Pd3_gen_9649_relaxed__1_relaxed.cif,-0.6489521,Sr2LiLaH11Pd3_gen_9649_relaxed__1,3.25,0.82915619758885
CrystalLLM-no-sg,formula_Sr3CuH_gen_6064_relaxed__1_relaxed.cif,0.0017813705,-9.1761453446498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3CuH_gen_6064_relaxed__1_relaxed.cif,-0.21268661,Sr3CuH_gen_6064_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_SmAl2Ag3_gen_4658_relaxed__1_relaxed.cif,0.0002957061,-1.2095982722313736e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmAl2Ag3_gen_4658_relaxed__1_relaxed.cif,-0.32616803,SmAl2Ag3_gen_4658_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_SnHgAu_gen_5121_relaxed__1_relaxed.cif,0.0010944754,-0.5140872081448222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnHgAu_gen_5121_relaxed__1_relaxed.cif,-0.09810093,SnHgAu_gen_5121_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_SrMgSn_gen_6999_relaxed__1_relaxed.cif,-0.0014337674,-1.8972078875544869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrMgSn_gen_6999_relaxed__1_relaxed.cif,-0.48340437,SrMgSn_gen_6999_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_SmLuCoCu_gen_5347_relaxed__1_relaxed.cif,-0.0014270879,-3.412544984170174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmLuCoCu_gen_5347_relaxed__1_relaxed.cif,0.3964713,SmLuCoCu_gen_5347_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Sc7In_gen_11845_relaxed__1_relaxed.cif,-0.00083845854,-1.5531465848417074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc7In_gen_11845_relaxed__1_relaxed.cif,-0.060965657,Sc7In_gen_11845_relaxed__1,3.4285714285714284,0.49487165930539345
CrystalLLM-no-sg,formula_Sm2SiIr2_gen_4860_relaxed__1_relaxed.cif,0.0002971068,-1.803067070308115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2SiIr2_gen_4860_relaxed__1_relaxed.cif,-0.7885649,Sm2SiIr2_gen_4860_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_SmEr2TmMg_gen_8751_relaxed__1_relaxed.cif,-4.3902546e-05,-0.5702593556030897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmEr2TmMg_gen_8751_relaxed__1_relaxed.cif,-0.16512354,SmEr2TmMg_gen_8751_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_SmMgPb_gen_795_relaxed__1_relaxed.cif,-0.0012423061,-3.715836254824981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmMgPb_gen_795_relaxed__1_relaxed.cif,0.013723344,SmMgPb_gen_795_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Sn4IrRh_gen_889_relaxed__1_relaxed.cif,0.0011800863,-0.5351855835946749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn4IrRh_gen_889_relaxed__1_relaxed.cif,-0.2941882,Sn4IrRh_gen_889_relaxed__1,2.8,2.1354156504062622
CrystalLLM-no-sg,formula_TaAlCu_gen_11963_relaxed__1_relaxed.cif,0.0002943501,-1.1826106380444112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaAlCu_gen_11963_relaxed__1_relaxed.cif,0.009574458,TaAlCu_gen_11963_relaxed__1,6.8,0.9797958971132712
CrystalLLM-no-sg,formula_Sm2HoScTe4_gen_8464_relaxed__1_relaxed.cif,0.0014477968,-0.0869165091402218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2HoScTe4_gen_8464_relaxed__1_relaxed.cif,-1.0902641,Sm2HoScTe4_gen_8464_relaxed__1,5.0,2.23606797749979
CrystalLLM-no-sg,formula_Ta5Cr_gen_6780_relaxed__1_relaxed.cif,-0.0002261214,-5.66427707883876e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta5Cr_gen_6780_relaxed__1_relaxed.cif,0.274797,Ta5Cr_gen_6780_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_Sm2GaI2_gen_1982_relaxed__1_relaxed.cif,0.00018665567,-0.653232909506556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2GaI2_gen_1982_relaxed__1_relaxed.cif,-1.2067682,Sm2GaI2_gen_1982_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Sm2Dy2Tm7Sc3_gen_3125_relaxed__1_relaxed.cif,-0.0005892925,-2.46485286809421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Dy2Tm7Sc3_gen_3125_relaxed__1_relaxed.cif,0.27073255,Sm2Dy2Tm7Sc3_gen_3125_relaxed__1,5.777777777777778,3.4246744460938756
CrystalLLM-no-sg,formula_SrLiTb3Br8_gen_11662_relaxed__1_relaxed.cif,-0.0016793609,-5.643130188715937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiTb3Br8_gen_11662_relaxed__1_relaxed.cif,-1.4926695,SrLiTb3Br8_gen_11662_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-no-sg,formula_ScSnIr2_gen_5980_relaxed__1_relaxed.cif,0.00027593598,-0.0740050035230997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScSnIr2_gen_5980_relaxed__1_relaxed.cif,-0.53482974,ScSnIr2_gen_5980_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sm2Dy3Ho4Er_gen_7119_relaxed__1_relaxed.cif,-0.0006711036,-2.0236052280253016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Dy3Ho4Er_gen_7119_relaxed__1_relaxed.cif,0.032347754,Sm2Dy3Ho4Er_gen_7119_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_SnHg3Bi2_gen_10206_relaxed__1_relaxed.cif,-0.0028724521,-0.4734237344882642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnHg3Bi2_gen_10206_relaxed__1_relaxed.cif,0.01238206,SnHg3Bi2_gen_10206_relaxed__1,6.0,1.6733200530681511
CrystalLLM-no-sg,formula_SrLi2Ca_gen_6221_relaxed__1_relaxed.cif,-0.0017533451,-2.337176390439492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi2Ca_gen_6221_relaxed__1_relaxed.cif,-0.09690437,SrLi2Ca_gen_6221_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_SrAl3Pt2_gen_11183_relaxed__1_relaxed.cif,-0.00090521574,-1.164958516385646e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAl3Pt2_gen_11183_relaxed__1_relaxed.cif,-0.9366503,SrAl3Pt2_gen_11183_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_SrLiHgBi_gen_5227_relaxed__1_relaxed.cif,-0.001824595,-0.910162811607102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiHgBi_gen_5227_relaxed__1_relaxed.cif,-0.59659886,SrLiHgBi_gen_5227_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sm2Ga3Cu4Hg_gen_9332_relaxed__1_relaxed.cif,-0.0014469735,-4.155706030907922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Ga3Cu4Hg_gen_9332_relaxed__1_relaxed.cif,-0.3187328,Sm2Ga3Cu4Hg_gen_9332_relaxed__1,6.0,3.4641016151377544
CrystalLLM-no-sg,formula_Sm2SeI2_gen_4214_relaxed__1_relaxed.cif,-0.00042921305,-0.2325780066491099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2SeI2_gen_4214_relaxed__1_relaxed.cif,-1.7894725,Sm2SeI2_gen_4214_relaxed__1,3.6,1.2000000000000002
CrystalLLM-no-sg,formula_SrLiHg6Pb_gen_7334_relaxed__1_relaxed.cif,-0.0029777847,-0.2334601375602864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLiHg6Pb_gen_7334_relaxed__1_relaxed.cif,-0.308474,SrLiHg6Pb_gen_7334_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Sr5Li_gen_6349_relaxed__1_relaxed.cif,-0.0022966266,-1.7827612921962617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr5Li_gen_6349_relaxed__1_relaxed.cif,-0.03263727,Sr5Li_gen_6349_relaxed__1,8.0,4.123105625617661
CrystalLLM-no-sg,formula_Sr8LiHgAu_gen_5110_relaxed__1_relaxed.cif,-0.002347581,-1.6101173434304252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr8LiHgAu_gen_5110_relaxed__1_relaxed.cif,-0.24093184,Sr8LiHgAu_gen_5110_relaxed__1,5.636363636363637,3.08287726505694
CrystalLLM-no-sg,formula_Sm2AuC_gen_4280_relaxed__1_relaxed.cif,-2.5752932e-05,-2.88538244551418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2AuC_gen_4280_relaxed__1_relaxed.cif,-0.13918471,Sm2AuC_gen_4280_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_SmGe2IrPd_gen_9596_relaxed__1_relaxed.cif,6.2830746e-05,-3.1550771518267395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmGe2IrPd_gen_9596_relaxed__1_relaxed.cif,-0.681661,SmGe2IrPd_gen_9596_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_SmGa2_gen_8855_relaxed__1_relaxed.cif,-0.0009483695,-0.0138339710055106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmGa2_gen_8855_relaxed__1_relaxed.cif,-0.44273394,SmGa2_gen_8855_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Sm(PdAu)2_gen_6601_relaxed__1_relaxed.cif,-0.00017861277,-1.4766944892176066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm(PdAu)2_gen_6601_relaxed__1_relaxed.cif,-0.59500647,Sm(PdAu)2_gen_6601_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Sr(LiCa)2_gen_4758_relaxed__1_relaxed.cif,-0.0031878874,-2.826354575423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(LiCa)2_gen_4758_relaxed__1_relaxed.cif,-0.044429973,Sr(LiCa)2_gen_4758_relaxed__1,6.8,5.6
CrystalLLM-no-sg,formula_Sm4Ga5Rh7_gen_9290_relaxed__1_relaxed.cif,-0.00012819469,-0.0112517532460464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4Ga5Rh7_gen_9290_relaxed__1_relaxed.cif,-0.76843476,Sm4Ga5Rh7_gen_9290_relaxed__1,5.388888888888889,1.1613636089092707
CrystalLLM-no-sg,formula_SrCuGe2_gen_8216_relaxed__1_relaxed.cif,-0.00011770055,-0.4199286351598721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCuGe2_gen_8216_relaxed__1_relaxed.cif,-0.38389385,SrCuGe2_gen_8216_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_SrY(GaPd)2_gen_5342_relaxed__1_relaxed.cif,-0.0010331459,3.1700555583039976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrY(GaPd)2_gen_5342_relaxed__1_relaxed.cif,-0.8182243,SrY(GaPd)2_gen_5342_relaxed__1,5.25,4.548351349665063
CrystalLLM-no-sg,formula_Sr2Ce3Y3S8_gen_7851_relaxed__1_relaxed.cif,0.00061703473,-3.91841393252748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Ce3Y3S8_gen_7851_relaxed__1_relaxed.cif,-2.1948082,Sr2Ce3Y3S8_gen_7851_relaxed__1,3.375,2.4462982238476156
CrystalLLM-no-sg,formula_SrTl(Cd2Au)2_gen_899_relaxed__1_relaxed.cif,-0.0011382215,-0.7608936408583095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrTl(Cd2Au)2_gen_899_relaxed__1_relaxed.cif,-0.2284146,SrTl(Cd2Au)2_gen_899_relaxed__1,9.142857142857142,1.8070158058105024
CrystalLLM-no-sg,formula_Sr3Te5_gen_8965_relaxed__1_relaxed.cif,-0.060258724,-7.8133192934389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Te5_gen_8965_relaxed__1_relaxed.cif,-1.3597453,Sr3Te5_gen_8965_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sc3ZnRu2_gen_3851_relaxed__1_relaxed.cif,0.00013992563,-4.411075684593696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc3ZnRu2_gen_3851_relaxed__1_relaxed.cif,-0.3483284,Sc3ZnRu2_gen_3851_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr6Mg_gen_8918_relaxed__1_relaxed.cif,0.07769333,-0.3351590010666551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr6Mg_gen_8918_relaxed__1_relaxed.cif,-0.01649791,Sr6Mg_gen_8918_relaxed__1,4.571428571428571,2.821202522590214
CrystalLLM-no-sg,formula_TaNiIr2_gen_377_relaxed__1_relaxed.cif,-0.0015306287,-4.350653440675862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaNiIr2_gen_377_relaxed__1_relaxed.cif,0.43461463,TaNiIr2_gen_377_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_SrLi(ScHg2)2_gen_4815_relaxed__1_relaxed.cif,-0.0018907003,-2.8028014076319523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrLi(ScHg2)2_gen_4815_relaxed__1_relaxed.cif,-0.19241321,SrLi(ScHg2)2_gen_4815_relaxed__1,5.0,2.9154759474226504
CrystalLLM-no-sg,formula_Sr3Tb3TmSe8_gen_6036_relaxed__1_relaxed.cif,0.99889445,-0.0531022215423294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr3Tb3TmSe8_gen_6036_relaxed__1_relaxed.cif,-1.7459382,Sr3Tb3TmSe8_gen_6036_relaxed__1,4.076923076923077,1.071414482860317
CrystalLLM-no-sg,formula_TaNb2Ru_gen_3281_relaxed__1_relaxed.cif,0.00090520084,-3.3514772217769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaNb2Ru_gen_3281_relaxed__1_relaxed.cif,0.28487435,TaNb2Ru_gen_3281_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Sm3(AlGe2)2_gen_10774_relaxed__1_relaxed.cif,-0.00015910715,-5.0162052610456426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3(AlGe2)2_gen_10774_relaxed__1_relaxed.cif,-0.6715033,Sm3(AlGe2)2_gen_10774_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sr4Li3Ca2_gen_8813_relaxed__1_relaxed.cif,-0.0028225034,-1.2422238300276731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Li3Ca2_gen_8813_relaxed__1_relaxed.cif,0.0011645108,Sr4Li3Ca2_gen_8813_relaxed__1,4.888888888888889,0.8748897637790901
CrystalLLM-no-sg,formula_Sn3Rh2_gen_1638_relaxed__1_relaxed.cif,0.00038861483,-1.0354907503374177e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn3Rh2_gen_1638_relaxed__1_relaxed.cif,-0.46260098,Sn3Rh2_gen_1638_relaxed__1,6.0,1.7888543819998317
CrystalLLM-no-sg,formula_SrIn4(Ag2Au3)3_gen_1599_relaxed__1_relaxed.cif,-3.8079917e-05,-2.25810794310516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrIn4(Ag2Au3)3_gen_1599_relaxed__1_relaxed.cif,-0.14830562,SrIn4(Ag2Au3)3_gen_1599_relaxed__1,5.0,1.2018504251546631
CrystalLLM-no-sg,formula_SmEr3Tl3Te8_gen_10400_relaxed__1_relaxed.cif,0.9994836,-0.0252555563142574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmEr3Tl3Te8_gen_10400_relaxed__1_relaxed.cif,-1.128362,SmEr3Tl3Te8_gen_10400_relaxed__1,5.666666666666667,1.9720265943665385
CrystalLLM-no-sg,formula_Sm2TlGa_gen_2955_relaxed__1_relaxed.cif,-0.00097150356,-0.2135648905863546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2TlGa_gen_2955_relaxed__1_relaxed.cif,-0.47545964,Sm2TlGa_gen_2955_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_SmSiNiBPt6_gen_5589_relaxed__1_relaxed.cif,-0.000537768,-3.021543724628182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmSiNiBPt6_gen_5589_relaxed__1_relaxed.cif,-0.48574173,SmSiNiBPt6_gen_5589_relaxed__1,4.666666666666667,2.748737083745107
CrystalLLM-no-sg,formula_SrAg2PdPb_gen_11862_relaxed__1_relaxed.cif,0.0014934316,-2.3250184520990294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrAg2PdPb_gen_11862_relaxed__1_relaxed.cif,0.1856817,SrAg2PdPb_gen_11862_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_SmDy2Sc_gen_8704_relaxed__1_relaxed.cif,-0.0012740754,-1.708464314563494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDy2Sc_gen_8704_relaxed__1_relaxed.cif,0.010784328,SmDy2Sc_gen_8704_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr8LiTl2_gen_3441_relaxed__1_relaxed.cif,-0.0025317147,-8.428651257397534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr8LiTl2_gen_3441_relaxed__1_relaxed.cif,-0.19491468,Sr8LiTl2_gen_3441_relaxed__1,5.555555555555555,1.7708197167232473
CrystalLLM-no-sg,formula_Ta(MoH)2_gen_2669_relaxed__1_relaxed.cif,-0.0003112629,-1.3581238720120157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta(MoH)2_gen_2669_relaxed__1_relaxed.cif,-0.18605,Ta(MoH)2_gen_2669_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Sm3YS6_gen_5487_relaxed__1_relaxed.cif,0.9983144,-7.827125572091836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3YS6_gen_5487_relaxed__1_relaxed.cif,-2.1989462,Sm3YS6_gen_5487_relaxed__1,4.7,1.2688577540449522
CrystalLLM-no-sg,formula_Sc8Sn2Pb_gen_9354_relaxed__1_relaxed.cif,-8.3491206e-05,-3.78390449255808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sc8Sn2Pb_gen_9354_relaxed__1_relaxed.cif,-0.24777092,Sc8Sn2Pb_gen_9354_relaxed__1,5.166666666666667,2.7028791233711424
CrystalLLM-no-sg,formula_SrCa2SmEr2_gen_7009_relaxed__1_relaxed.cif,-0.0014054105,-8.949375645976339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrCa2SmEr2_gen_7009_relaxed__1_relaxed.cif,0.11879739,SrCa2SmEr2_gen_7009_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sr(AgHg)2_gen_4924_relaxed__1_relaxed.cif,0.0012795366,-1.944354787440395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(AgHg)2_gen_4924_relaxed__1_relaxed.cif,-0.1555285,Sr(AgHg)2_gen_4924_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Sr_gen_6191_relaxed__1_relaxed.cif,-0.0017700382,-0.0393148275699819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr_gen_6191_relaxed__1_relaxed.cif,-0.049486265,Sr_gen_6191_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr4Hg7Sb_gen_11549_relaxed__1_relaxed.cif,-0.0018763654,-0.8465362049501078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr4Hg7Sb_gen_11549_relaxed__1_relaxed.cif,-0.65584546,Sr4Hg7Sb_gen_11549_relaxed__1,6.6,2.1540659228538015
CrystalLLM-no-sg,formula_ScAu_gen_2078_relaxed__1_relaxed.cif,-0.00025713444,-9.687988866514997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScAu_gen_2078_relaxed__1_relaxed.cif,-0.81679726,ScAu_gen_2078_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sr5PrSmGaSe10_gen_9100_relaxed__1_relaxed.cif,0.99998593,-0.62904904143129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr5PrSmGaSe10_gen_9100_relaxed__1_relaxed.cif,-1.7333506,Sr5PrSmGaSe10_gen_9100_relaxed__1,3.8823529411764706,1.966853352623587
CrystalLLM-no-sg,formula_SrY(AsSe4)2_gen_3146_relaxed__1_relaxed.cif,0.8793223,-3.85308112500032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrY(AsSe4)2_gen_3146_relaxed__1_relaxed.cif,-0.87909377,SrY(AsSe4)2_gen_3146_relaxed__1,3.7142857142857144,2.1852940772540506
CrystalLLM-no-sg,formula_TaCuPt2_gen_5264_relaxed__1_relaxed.cif,-0.0008414686,-1.669416454757463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaCuPt2_gen_5264_relaxed__1_relaxed.cif,-0.5996183,TaCuPt2_gen_5264_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm8As3CS3_gen_5522_relaxed__1_relaxed.cif,0.99716973,-1.012982522276319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm8As3CS3_gen_5522_relaxed__1_relaxed.cif,-0.9134164,Sm8As3CS3_gen_5522_relaxed__1,2.25,0.9682458365518543
CrystalLLM-no-sg,formula_SrMgGaAu2_gen_4450_relaxed__1_relaxed.cif,-0.00018594787,-0.0137159373986003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrMgGaAu2_gen_4450_relaxed__1_relaxed.cif,-0.62196666,SrMgGaAu2_gen_4450_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_ScTe4_gen_2920_relaxed__1_relaxed.cif,-0.0017407984,-2.627068814640164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTe4_gen_2920_relaxed__1_relaxed.cif,-0.83864045,ScTe4_gen_2920_relaxed__1,3.6,1.2000000000000002
CrystalLLM-no-sg,formula_Sm2RuAu_gen_4451_relaxed__1_relaxed.cif,-0.00024856627,-6.647965337869617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2RuAu_gen_4451_relaxed__1_relaxed.cif,-0.51479805,Sm2RuAu_gen_4451_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Sr2SnPPt6_gen_433_relaxed__1_relaxed.cif,-0.000300847,-0.3295815844984979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2SnPPt6_gen_433_relaxed__1_relaxed.cif,-0.77768564,Sr2SnPPt6_gen_433_relaxed__1,4.4,4.476605857119878
CrystalLLM-no-sg,formula_Sm3Mn4O11_gen_11315_relaxed__1_relaxed.cif,0.9990796,-0.2846502399859448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3Mn4O11_gen_11315_relaxed__1_relaxed.cif,-2.5208192,Sm3Mn4O11_gen_11315_relaxed__1,2.8,1.5684387141358123
CrystalLLM-no-sg,formula_Ta3Os_gen_7216_relaxed__1_relaxed.cif,0.00114334,1.9272257108788552e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Ta3Os_gen_7216_relaxed__1_relaxed.cif,-0.32529846,Ta3Os_gen_7216_relaxed__1,4.5,4.330127018922194
CrystalLLM-no-sg,formula_Sm2Si3Rh5_gen_8694_relaxed__1_relaxed.cif,0.0003721714,-1.6892877462929314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Si3Rh5_gen_8694_relaxed__1_relaxed.cif,-0.7580439,Sm2Si3Rh5_gen_8694_relaxed__1,3.875,2.0879116360612584
CrystalLLM-no-sg,formula_SrSi3Ni_gen_6518_relaxed__1_relaxed.cif,4.7773123e-05,-4.852942553205922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrSi3Ni_gen_6518_relaxed__1_relaxed.cif,0.4659042,SrSi3Ni_gen_6518_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_SmTm2_gen_7549_relaxed__1_relaxed.cif,-0.0006379597,-1.609155388358128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmTm2_gen_7549_relaxed__1_relaxed.cif,0.037887007,SmTm2_gen_7549_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Sr2Li2Ca5Hg3_gen_11865_relaxed__1_relaxed.cif,-0.0001470223,-2.277817928240548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Li2Ca5Hg3_gen_11865_relaxed__1_relaxed.cif,-0.35886997,Sr2Li2Ca5Hg3_gen_11865_relaxed__1,6.909090909090909,2.6783490659374976
CrystalLLM-no-sg,formula_SmTl2BiTe4_gen_3676_relaxed__1_relaxed.cif,0.9998416,-0.643625650780329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmTl2BiTe4_gen_3676_relaxed__1_relaxed.cif,-0.8032694,SmTl2BiTe4_gen_3676_relaxed__1,3.25,1.920286436967152
CrystalLLM-no-sg,formula_SmHoHg2_gen_3222_relaxed__1_relaxed.cif,-0.0022323169,-2.2059715081670324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmHoHg2_gen_3222_relaxed__1_relaxed.cif,-0.09952478,SmHoHg2_gen_3222_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Sr2Sn4N_gen_5102_relaxed__1_relaxed.cif,-0.0009749457,-6.505703751964594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Sn4N_gen_5102_relaxed__1_relaxed.cif,-0.22620554,Sr2Sn4N_gen_5102_relaxed__1,1.1428571428571428,0.3499271061118826
CrystalLLM-no-sg,formula_Sr2AuCl_gen_8267_relaxed__1_relaxed.cif,0.0007388815,-1.1233601474241706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2AuCl_gen_8267_relaxed__1_relaxed.cif,-1.5512991,Sr2AuCl_gen_8267_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sr6Li5Mg9_gen_1524_relaxed__1_relaxed.cif,-0.0010184981,-4.520779927262157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr6Li5Mg9_gen_1524_relaxed__1_relaxed.cif,0.27064294,Sr6Li5Mg9_gen_1524_relaxed__1,4.666666666666667,2.6246692913372702
CrystalLLM-no-sg,formula_Sr8Tl_gen_672_relaxed__1_relaxed.cif,-0.0013238564,-0.4035218736740517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr8Tl_gen_672_relaxed__1_relaxed.cif,-0.10318356,Sr8Tl_gen_672_relaxed__1,1.7777777777777777,2.199887763691481
CrystalLLM-no-sg,formula_Sm6Sn2HSe3_gen_8536_relaxed__1_relaxed.cif,0.00014464557,-2.4976448973010443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6Sn2HSe3_gen_8536_relaxed__1_relaxed.cif,-1.3059713,Sm6Sn2HSe3_gen_8536_relaxed__1,4.833333333333333,1.9075871903765995
CrystalLLM-no-sg,formula_SrErTe2(ClO6)2_gen_6764_relaxed__1_relaxed.cif,0.070105106,-23.315797324928425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SrErTe2(ClO6)2_gen_6764_relaxed__1_relaxed.cif,-0.38960016,SrErTe2(ClO6)2_gen_6764_relaxed__1,3.090909090909091,2.130068093429087
CrystalLLM-no-sg,formula_ScTl3Ag2Br9_gen_11751_relaxed__1_relaxed.cif,0.9333596,-0.963819370182858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTl3Ag2Br9_gen_11751_relaxed__1_relaxed.cif,-1.2288166,ScTl3Ag2Br9_gen_11751_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sm4PSI2_gen_1579_relaxed__1_relaxed.cif,-0.0014342256,-8.09563366832212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4PSI2_gen_1579_relaxed__1_relaxed.cif,-1.6430368,Sm4PSI2_gen_1579_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Sn3As10H3_gen_6063_relaxed__1_relaxed.cif,0.9986031,-25.426604095004627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sn3As10H3_gen_6063_relaxed__1_relaxed.cif,0.042645127,Sn3As10H3_gen_6063_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_SmY3ErSc_gen_1511_relaxed__1_relaxed.cif,-0.0008507818,-0.3715907026820444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmY3ErSc_gen_1511_relaxed__1_relaxed.cif,0.01730609,SmY3ErSc_gen_1511_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ScTaOs_gen_3052_relaxed__1_relaxed.cif,0.0007754937,-3.460218834365609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScTaOs_gen_3052_relaxed__1_relaxed.cif,-0.21017715,ScTaOs_gen_3052_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Sr(CdSn)2_gen_5250_relaxed__1_relaxed.cif,0.00052768737,-0.7921860387600472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr(CdSn)2_gen_5250_relaxed__1_relaxed.cif,-0.3614177,Sr(CdSn)2_gen_5250_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_Sm6SiSb3Te2_gen_2866_relaxed__1_relaxed.cif,-0.0012264475,-1.909548054286201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm6SiSb3Te2_gen_2866_relaxed__1_relaxed.cif,-0.8714386,Sm6SiSb3Te2_gen_2866_relaxed__1,3.5,1.3228756555322954
CrystalLLM-no-sg,formula_SmEr2Lu_gen_8066_relaxed__1_relaxed.cif,-0.00073340535,-6.67710408244924e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmEr2Lu_gen_8066_relaxed__1_relaxed.cif,0.024918795,SmEr2Lu_gen_8066_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Sm4TlPb_gen_95_relaxed__1_relaxed.cif,0.0010506995,-1.517765577797569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm4TlPb_gen_95_relaxed__1_relaxed.cif,0.12857014,Sm4TlPb_gen_95_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_TaFeIr2_gen_9683_relaxed__1_relaxed.cif,-0.0006436072,-0.8469200744656643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_TaFeIr2_gen_9683_relaxed__1_relaxed.cif,-0.45262673,TaFeIr2_gen_9683_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm3P3HO13_gen_2442_relaxed__1_relaxed.cif,0.99823856,-6.118032684510589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm3P3HO13_gen_2442_relaxed__1_relaxed.cif,-1.837097,Sm3P3HO13_gen_2442_relaxed__1,1.3333333333333333,0.9428090415820634
CrystalLLM-no-sg,formula_Sr2Bi_gen_11378_relaxed__1_relaxed.cif,0.0045923293,-0.2181574115389263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sr2Bi_gen_11378_relaxed__1_relaxed.cif,-0.86074114,Sr2Bi_gen_11378_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_SmDyPN_gen_7717_relaxed__1_relaxed.cif,-0.0029264167,-4.873772117753298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SmDyPN_gen_7717_relaxed__1_relaxed.cif,-1.4275646,SmDyPN_gen_7717_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SnBi3H2Pd9_gen_2901_relaxed__1_relaxed.cif,-0.0015511028,-0.8250204031257105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_SnBi3H2Pd9_gen_2901_relaxed__1_relaxed.cif,-0.30683202,SnBi3H2Pd9_gen_2901_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_ScPd3_gen_2289_relaxed__1_relaxed.cif,0.00021410733,-4.850126277621818e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_ScPd3_gen_2289_relaxed__1_relaxed.cif,-0.86067784,ScPd3_gen_2289_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sm2Y3Ho2Tm5_gen_10092_relaxed__1_relaxed.cif,-0.0009823963,-2.208702489808202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part0/formula_Sm2Y3Ho2Tm5_gen_10092_relaxed__1_relaxed.cif,0.14011362,Sm2Y3Ho2Tm5_gen_10092_relaxed__1,7.428571428571429,3.3319725113401715
CrystalLLM-no-sg,formula_Y3Tm4In_gen_369_relaxed__1_relaxed.cif,-0.00038315356,-2.126903429503838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Tm4In_gen_369_relaxed__1_relaxed.cif,0.0012615174,Y3Tm4In_gen_369_relaxed__1,3.142857142857143,1.64130361329658
CrystalLLM-no-sg,formula_TmZrTe2_gen_9623_relaxed__1_relaxed.cif,-0.00038128346,-1.78944477955978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmZrTe2_gen_9623_relaxed__1_relaxed.cif,-0.99117506,TmZrTe2_gen_9623_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TlNi4As3_gen_10898_relaxed__1_relaxed.cif,-3.105402e-05,-0.0850436073015559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlNi4As3_gen_10898_relaxed__1_relaxed.cif,-0.21966177,TlNi4As3_gen_10898_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_ZnAgPbCl6_gen_10456_relaxed__1_relaxed.cif,1.0025061,-0.3280146286570267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAgPbCl6_gen_10456_relaxed__1_relaxed.cif,-1.286139,ZnAgPbCl6_gen_10456_relaxed__1,1.875,1.0532687216470449
CrystalLLM-no-sg,formula_ZrH3Rh_gen_4275_relaxed__1_relaxed.cif,-0.0007097237,-6.342406801904826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrH3Rh_gen_4275_relaxed__1_relaxed.cif,-0.5327823,ZrH3Rh_gen_4275_relaxed__1,2.8,1.3266499161421599
CrystalLLM-no-sg,formula_Zr3Ti(NbN3)2_gen_9972_relaxed__1_relaxed.cif,-3.9007515e-05,-0.3201597218970473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3Ti(NbN3)2_gen_9972_relaxed__1_relaxed.cif,-1.5482348,Zr3Ti(NbN3)2_gen_9972_relaxed__1,4.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Zn2Cd2PdAu2_gen_3382_relaxed__1_relaxed.cif,-0.00014032423,-0.2403931944825513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Cd2PdAu2_gen_3382_relaxed__1_relaxed.cif,-0.32152373,Zn2Cd2PdAu2_gen_3382_relaxed__1,4.833333333333333,1.3437096247164249
CrystalLLM-no-sg,formula_Zn3CuAg_gen_2065_relaxed__1_relaxed.cif,-0.0006233156,-2.3744090799274145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3CuAg_gen_2065_relaxed__1_relaxed.cif,0.26475036,Zn3CuAg_gen_2065_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_TlInHgSe3_gen_10912_relaxed__1_relaxed.cif,0.0017219484,-2.634203985843248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlInHgSe3_gen_10912_relaxed__1_relaxed.cif,-0.17325316,TlInHgSe3_gen_10912_relaxed__1,3.6666666666666665,2.054804667656326
CrystalLLM-no-sg,formula_ZnGaGe_gen_2333_relaxed__1_relaxed.cif,-0.00048470497,-0.8373143074279805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnGaGe_gen_2333_relaxed__1_relaxed.cif,0.1350502,ZnGaGe_gen_2333_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_ZrTl2(AgTe2)2_gen_170_relaxed__1_relaxed.cif,-0.0022464842,-2.2377297644213603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTl2(AgTe2)2_gen_170_relaxed__1_relaxed.cif,-0.26660597,ZrTl2(AgTe2)2_gen_170_relaxed__1,5.2,1.4696938456699067
CrystalLLM-no-sg,formula_Y5FeO6_gen_8415_relaxed__1_relaxed.cif,1.0022433,-1.7718840282522014e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5FeO6_gen_8415_relaxed__1_relaxed.cif,-3.1249168,Y5FeO6_gen_8415_relaxed__1,3.5,1.3844373104863459
CrystalLLM-no-sg,formula_ZnNiRu_gen_1691_relaxed__1_relaxed.cif,0.0007834695,-3.300523056003907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnNiRu_gen_1691_relaxed__1_relaxed.cif,-0.0013725758,ZnNiRu_gen_1691_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_ZrNi4Sn_gen_4940_relaxed__1_relaxed.cif,0.00027156994,-2.8016260037605445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrNi4Sn_gen_4940_relaxed__1_relaxed.cif,0.05084747,ZrNi4Sn_gen_4940_relaxed__1,4.909090909090909,2.906248611481051
CrystalLLM-no-sg,formula_Zn7AgHg6_gen_6130_relaxed__1_relaxed.cif,-0.0011543557,-0.2928894432028687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn7AgHg6_gen_6130_relaxed__1_relaxed.cif,0.031929076,Zn7AgHg6_gen_6130_relaxed__1,5.4,1.7435595774162693
CrystalLLM-no-sg,formula_YIn7Ni5_gen_1036_relaxed__1_relaxed.cif,0.00020094961,-1.9072916721846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YIn7Ni5_gen_1036_relaxed__1_relaxed.cif,0.08499916,YIn7Ni5_gen_1036_relaxed__1,4.909090909090909,1.7814470856604934
CrystalLLM-no-sg,formula_Y2B3Rh2_gen_10583_relaxed__1_relaxed.cif,-0.0022776984,-1.7804286646828773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2B3Rh2_gen_10583_relaxed__1_relaxed.cif,-0.68613374,Y2B3Rh2_gen_10583_relaxed__1,4.333333333333333,4.027681991198191
CrystalLLM-no-sg,formula_YHoPd2_gen_4370_relaxed__1_relaxed.cif,7.3540956e-05,-1.2529179107404946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoPd2_gen_4370_relaxed__1_relaxed.cif,-0.8885566,YHoPd2_gen_4370_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_VPd6Au_gen_8262_relaxed__1_relaxed.cif,0.00029004738,-2.204942581931534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VPd6Au_gen_8262_relaxed__1_relaxed.cif,0.0725375,VPd6Au_gen_8262_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_ZrScIn2_gen_5796_relaxed__1_relaxed.cif,-0.0005335398,-6.040938323174388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrScIn2_gen_5796_relaxed__1_relaxed.cif,-0.3729962,ZrScIn2_gen_5796_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_VN_gen_8608_relaxed__1_relaxed.cif,-0.0022200532,-1.4933786515212756e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VN_gen_8608_relaxed__1_relaxed.cif,-0.97814906,VN_gen_8608_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Zr3Hg5H2_gen_10520_relaxed__1_relaxed.cif,-0.0022560507,-1.6066824072882662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3Hg5H2_gen_10520_relaxed__1_relaxed.cif,-0.25494048,Zr3Hg5H2_gen_10520_relaxed__1,4.444444444444445,3.2697642154582582
CrystalLLM-no-sg,formula_Zr2OsPb_gen_620_relaxed__1_relaxed.cif,-0.00029505044,-1.3574661554847227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2OsPb_gen_620_relaxed__1_relaxed.cif,-0.35083738,Zr2OsPb_gen_620_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_TmHgPdPt_gen_2921_relaxed__1_relaxed.cif,-0.0006496459,-1.2241240534273623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmHgPdPt_gen_2921_relaxed__1_relaxed.cif,-0.79708207,TmHgPdPt_gen_2921_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Tm6ScSn_gen_8371_relaxed__1_relaxed.cif,4.3611974e-05,-1.2280171544057017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm6ScSn_gen_8371_relaxed__1_relaxed.cif,-0.22556645,Tm6ScSn_gen_8371_relaxed__1,5.142857142857143,2.0995626366712954
CrystalLLM-no-sg,formula_Y2Sc(InIr)3_gen_4138_relaxed__1_relaxed.cif,-0.00055187196,-3.840256594298483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Sc(InIr)3_gen_4138_relaxed__1_relaxed.cif,-0.54040813,Y2Sc(InIr)3_gen_4138_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_YNi2_gen_3759_relaxed__1_relaxed.cif,0.000132896,-1.266991551844349e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YNi2_gen_3759_relaxed__1_relaxed.cif,-0.4378934,YNi2_gen_3759_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Tm12Co5Bi_gen_11000_relaxed__1_relaxed.cif,-0.0020427033,-0.168658838442522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm12Co5Bi_gen_11000_relaxed__1_relaxed.cif,-0.31777367,Tm12Co5Bi_gen_11000_relaxed__1,3.1666666666666665,1.404358295529393
CrystalLLM-no-sg,formula_Zr2MnPt_gen_4662_relaxed__1_relaxed.cif,-0.0005471632,-7.230166545200535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2MnPt_gen_4662_relaxed__1_relaxed.cif,-0.61298275,Zr2MnPt_gen_4662_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_TmPdRu4_gen_2666_relaxed__1_relaxed.cif,0.00016962364,-3.7456948388061178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmPdRu4_gen_2666_relaxed__1_relaxed.cif,-0.03688076,TmPdRu4_gen_2666_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Y2InAu_gen_6621_relaxed__1_relaxed.cif,-0.0006117299,-0.873301917321577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2InAu_gen_6621_relaxed__1_relaxed.cif,-0.70790243,Y2InAu_gen_6621_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Zn2AgPd_gen_2155_relaxed__1_relaxed.cif,8.388609e-05,-4.294339628433005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2AgPd_gen_2155_relaxed__1_relaxed.cif,-0.29523766,Zn2AgPd_gen_2155_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_YHoCu3_gen_6585_relaxed__1_relaxed.cif,0.0010287091,-2.68437156248686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoCu3_gen_6585_relaxed__1_relaxed.cif,-0.25655454,YHoCu3_gen_6585_relaxed__1,4.8,1.5999999999999999
CrystalLLM-no-sg,formula_YbErTe2_gen_7179_relaxed__1_relaxed.cif,0.0014034882,3.0171834686909985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbErTe2_gen_7179_relaxed__1_relaxed.cif,-1.7167414,YbErTe2_gen_7179_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_YbFeO2F_gen_2804_relaxed__1_relaxed.cif,-0.0005013272,-6.984705814190174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbFeO2F_gen_2804_relaxed__1_relaxed.cif,-2.8251538,YbFeO2F_gen_2804_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_YTlH_gen_7689_relaxed__1_relaxed.cif,-0.00061161444,-18.297883086500743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTlH_gen_7689_relaxed__1_relaxed.cif,-0.41960904,YTlH_gen_7689_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_ZnCuAgAu_gen_10610_relaxed__1_relaxed.cif,0.0004860647,-2.0853981445695515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCuAgAu_gen_10610_relaxed__1_relaxed.cif,0.089031264,ZnCuAgAu_gen_10610_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_ZnFe2Si_gen_1825_relaxed__1_relaxed.cif,-0.00032962486,-4.881074743437911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnFe2Si_gen_1825_relaxed__1_relaxed.cif,0.7063495,ZnFe2Si_gen_1825_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_V7Pd8_gen_11011_relaxed__1_relaxed.cif,0.00031964853,-2.689587525053133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V7Pd8_gen_11011_relaxed__1_relaxed.cif,-0.17254877,V7Pd8_gen_11011_relaxed__1,7.571428571428571,3.697765458727081
CrystalLLM-no-sg,formula_Zn2InNi2_gen_11783_relaxed__1_relaxed.cif,5.267188e-05,-3.400008192056712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2InNi2_gen_11783_relaxed__1_relaxed.cif,0.2943641,Zn2InNi2_gen_11783_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Zn2SnIrAu_gen_7517_relaxed__1_relaxed.cif,0.0018831007,-0.8855179836320153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2SnIrAu_gen_7517_relaxed__1_relaxed.cif,-0.21932964,Zn2SnIrAu_gen_7517_relaxed__1,5.4,1.3564659966250536
CrystalLLM-no-sg,formula_YAlPt2_gen_10084_relaxed__1_relaxed.cif,-0.00096549094,-6.525365476768324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAlPt2_gen_10084_relaxed__1_relaxed.cif,-1.1986979,YAlPt2_gen_10084_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Zn3Pd2Pt_gen_11197_relaxed__1_relaxed.cif,8.027628e-05,-1.5488190888234503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3Pd2Pt_gen_11197_relaxed__1_relaxed.cif,-0.47542334,Zn3Pd2Pt_gen_11197_relaxed__1,8.0,4.123105625617661
CrystalLLM-no-sg,formula_Zr3Al3NiGe2_gen_9615_relaxed__1_relaxed.cif,-0.00025224686,-4.5582346938496255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3Al3NiGe2_gen_9615_relaxed__1_relaxed.cif,-0.7361387,Zr3Al3NiGe2_gen_9615_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Zn3GaNi2_gen_3635_relaxed__1_relaxed.cif,0.001536265,-2.4498498756417217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3GaNi2_gen_3635_relaxed__1_relaxed.cif,-0.20938209,Zn3GaNi2_gen_3635_relaxed__1,10.0,2.160246899469287
CrystalLLM-no-sg,formula_ZnCoRu_gen_9201_relaxed__1_relaxed.cif,9.007752e-06,-4.811367619252586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCoRu_gen_9201_relaxed__1_relaxed.cif,1.1979319,ZnCoRu_gen_9201_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Zn(MoH)2_gen_10218_relaxed__1_relaxed.cif,-0.0016492233,-2.3122044440155167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn(MoH)2_gen_10218_relaxed__1_relaxed.cif,-0.046293512,Zn(MoH)2_gen_10218_relaxed__1,3.6,1.2000000000000002
CrystalLLM-no-sg,formula_ZrGaNi_gen_1625_relaxed__1_relaxed.cif,-0.00067550316,-1.7468165956777376e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrGaNi_gen_1625_relaxed__1_relaxed.cif,-0.6469988,ZrGaNi_gen_1625_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_YHoPb2_gen_1395_relaxed__1_relaxed.cif,-0.0005947873,-1.9310188615693968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoPb2_gen_1395_relaxed__1_relaxed.cif,-0.34817094,YHoPb2_gen_1395_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Zr2Al4Ni_gen_1516_relaxed__1_relaxed.cif,0.0008254126,-6.022484459447667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Al4Ni_gen_1516_relaxed__1_relaxed.cif,0.5915425,Zr2Al4Ni_gen_1516_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Y2ErRu_gen_4711_relaxed__1_relaxed.cif,-0.00047075003,-0.607790194337173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ErRu_gen_4711_relaxed__1_relaxed.cif,-0.39007413,Y2ErRu_gen_4711_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_TmCuNi4_gen_893_relaxed__1_relaxed.cif,7.266924e-05,-4.02771838600338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmCuNi4_gen_893_relaxed__1_relaxed.cif,0.96200323,TmCuNi4_gen_893_relaxed__1,6.833333333333333,4.633812924819282
CrystalLLM-no-sg,formula_Yb(CuGe)2_gen_9534_relaxed__1_relaxed.cif,0.0017635822,-1.062293707680954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb(CuGe)2_gen_9534_relaxed__1_relaxed.cif,-0.41491336,Yb(CuGe)2_gen_9534_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_Zr2V5N2_gen_6169_relaxed__1_relaxed.cif,-0.0010730252,-3.353446092103624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2V5N2_gen_6169_relaxed__1_relaxed.cif,-0.6213645,Zr2V5N2_gen_6169_relaxed__1,3.888888888888889,3.2810717911629776
CrystalLLM-no-sg,formula_TmSc2Zn_gen_5372_relaxed__1_relaxed.cif,-0.0015494823,-2.2708297651974507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmSc2Zn_gen_5372_relaxed__1_relaxed.cif,-0.15412706,TmSc2Zn_gen_5372_relaxed__1,5.5,1.6583123951777
CrystalLLM-no-sg,formula_Y2AsPt_gen_1132_relaxed__1_relaxed.cif,-0.0014754273,-3.701793601118073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2AsPt_gen_1132_relaxed__1_relaxed.cif,-0.7591157,Y2AsPt_gen_1132_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_ZrSe2_gen_3753_relaxed__1_relaxed.cif,1.0033481,-1.00316508410594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrSe2_gen_3753_relaxed__1_relaxed.cif,-1.1315292,ZrSe2_gen_3753_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_YZnGa_gen_5495_relaxed__1_relaxed.cif,-0.00082724914,-7.467271126288686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YZnGa_gen_5495_relaxed__1_relaxed.cif,-0.5881956,YZnGa_gen_5495_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Zr5Sc2Tl_gen_4862_relaxed__1_relaxed.cif,0.00074490905,-6.795492451483821e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Sc2Tl_gen_4862_relaxed__1_relaxed.cif,-0.033328205,Zr5Sc2Tl_gen_4862_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Zr2(Al5Ni)3_gen_11469_relaxed__1_relaxed.cif,0.0015506968,-0.8374797060942366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2(Al5Ni)3_gen_11469_relaxed__1_relaxed.cif,-0.5755835,Zr2(Al5Ni)3_gen_11469_relaxed__1,7.666666666666667,4.4783429475148
CrystalLLM-no-sg,formula_Zr2InHg_gen_6250_relaxed__1_relaxed.cif,-0.00017279387,-9.429688485699428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2InHg_gen_6250_relaxed__1_relaxed.cif,-0.2538435,Zr2InHg_gen_6250_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tm8P(SeS)3_gen_3225_relaxed__1_relaxed.cif,0.0018338785,-1.8112072503905576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm8P(SeS)3_gen_3225_relaxed__1_relaxed.cif,-1.8240248,Tm8P(SeS)3_gen_3225_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_TmSc_gen_3430_relaxed__1_relaxed.cif,-0.0009335764,-0.7615367343811077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmSc_gen_3430_relaxed__1_relaxed.cif,0.009477079,TmSc_gen_3430_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y2Ga3GeIr4_gen_5606_relaxed__1_relaxed.cif,0.00019811466,-0.1019126689971124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ga3GeIr4_gen_5606_relaxed__1_relaxed.cif,-0.7356615,Y2Ga3GeIr4_gen_5606_relaxed__1,5.333333333333333,2.5819888974716116
CrystalLLM-no-sg,formula_ZrRu3_gen_5363_relaxed__1_relaxed.cif,0.0003416203,-1.6741212624391566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrRu3_gen_5363_relaxed__1_relaxed.cif,-0.12122385,ZrRu3_gen_5363_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y(ScPd)2_gen_11555_relaxed__1_relaxed.cif,0.00042613223,-4.4758383754935975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y(ScPd)2_gen_11555_relaxed__1_relaxed.cif,-0.24646606,Y(ScPd)2_gen_11555_relaxed__1,2.2857142857142856,2.373321103690879
CrystalLLM-no-sg,formula_Tm5(CoSn)3_gen_5910_relaxed__1_relaxed.cif,-0.00031544268,-2.6404372851297206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm5(CoSn)3_gen_5910_relaxed__1_relaxed.cif,0.25710624,Tm5(CoSn)3_gen_5910_relaxed__1,3.75,2.5860201081971503
CrystalLLM-no-sg,formula_YbZn2Sn3_gen_10433_relaxed__1_relaxed.cif,-0.001207538,-1.842783955641997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbZn2Sn3_gen_10433_relaxed__1_relaxed.cif,-0.18178731,YbZn2Sn3_gen_10433_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_YScGe2_gen_10121_relaxed__1_relaxed.cif,-0.0015741065,-3.362976209877148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YScGe2_gen_10121_relaxed__1_relaxed.cif,0.24291366,YScGe2_gen_10121_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_TlOsO4_gen_9705_relaxed__1_relaxed.cif,-0.001639396,-0.801140638036414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlOsO4_gen_9705_relaxed__1_relaxed.cif,-1.4256563,TlOsO4_gen_9705_relaxed__1,2.6666666666666665,1.7950549357115013
CrystalLLM-no-sg,formula_Zr13Zn4Au_gen_4206_relaxed__1_relaxed.cif,-0.001425527,-1.6847157397585908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr13Zn4Au_gen_4206_relaxed__1_relaxed.cif,-0.099252604,Zr13Zn4Au_gen_4206_relaxed__1,5.333333333333333,4.0276819911981905
CrystalLLM-no-sg,formula_V4ZnGaPbO13_gen_1273_relaxed__1_relaxed.cif,0.9996458,-0.18327700578804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V4ZnGaPbO13_gen_1273_relaxed__1_relaxed.cif,-1.9494208,V4ZnGaPbO13_gen_1273_relaxed__1,2.1578947368421053,1.2253101817708227
CrystalLLM-no-sg,formula_YZn_gen_8091_relaxed__1_relaxed.cif,-0.0015085712,-5.0436097894016816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YZn_gen_8091_relaxed__1_relaxed.cif,-0.36488932,YZn_gen_8091_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zn5Hg_gen_1339_relaxed__1_relaxed.cif,-0.0009339377,-0.9990170445560383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn5Hg_gen_1339_relaxed__1_relaxed.cif,0.019079462,Zn5Hg_gen_1339_relaxed__1,6.0,3.0
CrystalLLM-no-sg,formula_Y3Zn5_gen_2872_relaxed__1_relaxed.cif,-0.0017542168,-3.16771599939661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Zn5_gen_2872_relaxed__1_relaxed.cif,0.360423,Y3Zn5_gen_2872_relaxed__1,2.25,0.4330127018922193
CrystalLLM-no-sg,formula_ZnCuAgCl6_gen_11255_relaxed__1_relaxed.cif,1.0013463,-0.0662546168044436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCuAgCl6_gen_11255_relaxed__1_relaxed.cif,-1.0488893,ZnCuAgCl6_gen_11255_relaxed__1,2.2777777777777777,1.0957268290731124
CrystalLLM-no-sg,formula_Y2TlIn_gen_9629_relaxed__1_relaxed.cif,-0.00034784898,-7.169952629319234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2TlIn_gen_9629_relaxed__1_relaxed.cif,-0.44191042,Y2TlIn_gen_9629_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Y2Zr_gen_8724_relaxed__1_relaxed.cif,-0.00097048655,-1.3925356746115651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Zr_gen_8724_relaxed__1_relaxed.cif,0.10866365,Y2Zr_gen_8724_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Zr2MnOs_gen_5288_relaxed__1_relaxed.cif,1.1190772e-05,-4.570738841101814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2MnOs_gen_5288_relaxed__1_relaxed.cif,-0.31287163,Zr2MnOs_gen_5288_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_YNi2Au_gen_3682_relaxed__1_relaxed.cif,-0.000894133,-3.6551041111978058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YNi2Au_gen_3682_relaxed__1_relaxed.cif,-0.075137265,YNi2Au_gen_3682_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Y3Cu2_gen_1255_relaxed__1_relaxed.cif,0.00035708025,-0.832980168767974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Cu2_gen_1255_relaxed__1_relaxed.cif,-0.26083612,Y3Cu2_gen_1255_relaxed__1,4.8,0.9797958971132712
CrystalLLM-no-sg,formula_YSiPd2_gen_1956_relaxed__1_relaxed.cif,-9.5941126e-05,-1.3514778890779034e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YSiPd2_gen_1956_relaxed__1_relaxed.cif,-0.9739107,YSiPd2_gen_1956_relaxed__1,5.75,3.2691742076555053
CrystalLLM-no-sg,formula_Tm2ScAgN_gen_3828_relaxed__1_relaxed.cif,0.00029513985,-6.096757407365567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2ScAgN_gen_3828_relaxed__1_relaxed.cif,-0.7296536,Tm2ScAgN_gen_3828_relaxed__1,4.0,4.147288270665544
CrystalLLM-no-sg,formula_Zr3HgPt2_gen_8928_relaxed__1_relaxed.cif,-0.0004653111,-1.9975317276673503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3HgPt2_gen_8928_relaxed__1_relaxed.cif,-0.29077584,Zr3HgPt2_gen_8928_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_Zr5Sc5Be2_gen_4353_relaxed__1_relaxed.cif,0.00013067573,-3.989478487633928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Sc5Be2_gen_4353_relaxed__1_relaxed.cif,-0.032555044,Zr5Sc5Be2_gen_4353_relaxed__1,7.076923076923077,4.304944178348684
CrystalLLM-no-sg,formula_Tm8(ScCd)5_gen_11691_relaxed__1_relaxed.cif,-0.00093232095,-1.3227343855682523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm8(ScCd)5_gen_11691_relaxed__1_relaxed.cif,-0.2554901,Tm8(ScCd)5_gen_11691_relaxed__1,5.111111111111111,0.7370277311900888
CrystalLLM-no-sg,formula_TmSnPb2_gen_8001_relaxed__1_relaxed.cif,-0.00049385056,6.405246358045955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmSnPb2_gen_8001_relaxed__1_relaxed.cif,-0.18598321,TmSnPb2_gen_8001_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_YTi_gen_2649_relaxed__1_relaxed.cif,-0.00039913505,-2.01045955792756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTi_gen_2649_relaxed__1_relaxed.cif,0.07870996,YTi_gen_2649_relaxed__1,5.0,3.0
CrystalLLM-no-sg,formula_Zr2CoSi4Ir3_gen_1437_relaxed__1_relaxed.cif,0.00083094835,-0.0329477538633719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2CoSi4Ir3_gen_1437_relaxed__1_relaxed.cif,-0.89485335,Zr2CoSi4Ir3_gen_1437_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_ZrScIrOs_gen_10982_relaxed__1_relaxed.cif,-0.0010783039,-2.878979989545153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrScIrOs_gen_10982_relaxed__1_relaxed.cif,0.027258039,ZrScIrOs_gen_10982_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Y2AlAu5_gen_11762_relaxed__1_relaxed.cif,-0.0002486147,-0.6137898568373703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2AlAu5_gen_11762_relaxed__1_relaxed.cif,-0.6769736,Y2AlAu5_gen_11762_relaxed__1,7.111111111111111,2.4241582476968255
CrystalLLM-no-sg,formula_YHoGeRu_gen_4754_relaxed__1_relaxed.cif,-0.00058309734,-2.2567009190150404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoGeRu_gen_4754_relaxed__1_relaxed.cif,-0.24403304,YHoGeRu_gen_4754_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tm3BiTe2_gen_3850_relaxed__1_relaxed.cif,0.00011076406,-1.184899320945486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3BiTe2_gen_3850_relaxed__1_relaxed.cif,-1.1764337,Tm3BiTe2_gen_3850_relaxed__1,4.666666666666667,1.3743685418725535
CrystalLLM-no-sg,formula_YErCdAg_gen_9962_relaxed__1_relaxed.cif,-0.002548609,-3.121921087840313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YErCdAg_gen_9962_relaxed__1_relaxed.cif,-0.939679,YErCdAg_gen_9962_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Zr2Sn_gen_8649_relaxed__1_relaxed.cif,0.0013382696,-1.0294620499737848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Sn_gen_8649_relaxed__1_relaxed.cif,-0.34062904,Zr2Sn_gen_8649_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Zn11Cd5_gen_9740_relaxed__1_relaxed.cif,-0.0009840131,-1.9345544293467305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn11Cd5_gen_9740_relaxed__1_relaxed.cif,0.012912318,Zn11Cd5_gen_9740_relaxed__1,5.238095238095238,1.8747637795266217
CrystalLLM-no-sg,formula_TmRuC_gen_10744_relaxed__1_relaxed.cif,-0.0013679937,-5.758631907776146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmRuC_gen_10744_relaxed__1_relaxed.cif,1.1696585,TmRuC_gen_10744_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TmHCl_gen_2571_relaxed__1_relaxed.cif,9.863451e-05,-3.497493054888504e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmHCl_gen_2571_relaxed__1_relaxed.cif,-1.7400619,TmHCl_gen_2571_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Zr2FeCo_gen_7715_relaxed__1_relaxed.cif,-3.6079437e-05,-3.3690262793700643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2FeCo_gen_7715_relaxed__1_relaxed.cif,0.0051641166,Zr2FeCo_gen_7715_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Zr5MoOsRu3_gen_3701_relaxed__1_relaxed.cif,-0.0003395453,-2.816306733277281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5MoOsRu3_gen_3701_relaxed__1_relaxed.cif,0.52064466,Zr5MoOsRu3_gen_3701_relaxed__1,8.0,3.255764119219941
CrystalLLM-no-sg,formula_ZnPt_gen_4060_relaxed__1_relaxed.cif,-0.0004263036,-1.212457787781043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnPt_gen_4060_relaxed__1_relaxed.cif,-0.50620425,ZnPt_gen_4060_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Zr2Mo_gen_6206_relaxed__1_relaxed.cif,0.0012133941,-2.175806817893357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Mo_gen_6206_relaxed__1_relaxed.cif,-0.05500625,Zr2Mo_gen_6206_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Y(BePt)2_gen_3792_relaxed__1_relaxed.cif,-0.00059537217,-9.765549900246789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y(BePt)2_gen_3792_relaxed__1_relaxed.cif,-0.9023298,Y(BePt)2_gen_3792_relaxed__1,4.8,1.6000000000000003
CrystalLLM-no-sg,formula_Zn2Ag_gen_1622_relaxed__1_relaxed.cif,-0.0004412681,-0.6289865593582006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Ag_gen_1622_relaxed__1_relaxed.cif,-0.057661235,Zn2Ag_gen_1622_relaxed__1,8.666666666666666,0.9428090415820634
CrystalLLM-no-sg,formula_Y3Si3Pd4_gen_10569_relaxed__1_relaxed.cif,0.0001604557,-1.0367045421373742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Si3Pd4_gen_10569_relaxed__1_relaxed.cif,-0.91678977,Y3Si3Pd4_gen_10569_relaxed__1,3.2222222222222223,1.227262335243029
CrystalLLM-no-sg,formula_YAlFe_gen_7961_relaxed__1_relaxed.cif,-0.00021986291,-2.0309899338937725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAlFe_gen_7961_relaxed__1_relaxed.cif,-0.30213726,YAlFe_gen_7961_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_ZrHgCl4_gen_10947_relaxed__1_relaxed.cif,1.000463,-0.3638585003950857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrHgCl4_gen_10947_relaxed__1_relaxed.cif,-1.8486859,ZrHgCl4_gen_10947_relaxed__1,2.8333333333333335,2.9674156357941426
CrystalLLM-no-sg,formula_Zr9CuN6_gen_4161_relaxed__1_relaxed.cif,0.00081883743,-7.158773183655932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr9CuN6_gen_4161_relaxed__1_relaxed.cif,-0.3545782,Zr9CuN6_gen_4161_relaxed__1,3.090909090909091,1.6762808104168887
CrystalLLM-no-sg,formula_ZnAg7Pd2_gen_9517_relaxed__1_relaxed.cif,0.00025773793,-2.603163568064854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAg7Pd2_gen_9517_relaxed__1_relaxed.cif,0.026272193,ZnAg7Pd2_gen_9517_relaxed__1,4.8,1.2489995996796797
CrystalLLM-no-sg,formula_ZnCdPdRh_gen_9502_relaxed__1_relaxed.cif,-0.0014119595,-1.326893348046099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCdPdRh_gen_9502_relaxed__1_relaxed.cif,-0.24242324,ZnCdPdRh_gen_9502_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_ZrH2Ir_gen_11400_relaxed__1_relaxed.cif,-0.0012807362,-21.570506507581893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrH2Ir_gen_11400_relaxed__1_relaxed.cif,-0.56936,ZrH2Ir_gen_11400_relaxed__1,6.5,1.5
CrystalLLM-no-sg,formula_VAgGeCl7_gen_2602_relaxed__1_relaxed.cif,0.99725354,-2.006525862956834e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VAgGeCl7_gen_2602_relaxed__1_relaxed.cif,-1.3842858,VAgGeCl7_gen_2602_relaxed__1,2.5454545454545454,1.8272501129310708
CrystalLLM-no-sg,formula_Y5Er2Al3_gen_6798_relaxed__1_relaxed.cif,-0.0005501956,-2.4766909461757765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Er2Al3_gen_6798_relaxed__1_relaxed.cif,0.87657297,Y5Er2Al3_gen_6798_relaxed__1,3.8,1.2489995996796797
CrystalLLM-no-sg,formula_TmZn8_gen_3075_relaxed__1_relaxed.cif,-0.001371067,-0.1071189658822002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmZn8_gen_3075_relaxed__1_relaxed.cif,-0.2529293,TmZn8_gen_3075_relaxed__1,6.222222222222222,2.0964402515681337
CrystalLLM-no-sg,formula_V2GaH2_gen_11738_relaxed__1_relaxed.cif,-0.00088360906,-1.8843707747878442e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2GaH2_gen_11738_relaxed__1_relaxed.cif,-0.3140282,V2GaH2_gen_11738_relaxed__1,6.8,5.6
CrystalLLM-no-sg,formula_Tm6RuPt2_gen_418_relaxed__1_relaxed.cif,0.00021870807,-4.9653823843961065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm6RuPt2_gen_418_relaxed__1_relaxed.cif,-0.73060846,Tm6RuPt2_gen_418_relaxed__1,3.2,1.98997487421324
CrystalLLM-no-sg,formula_YbTl2Cd_gen_11289_relaxed__1_relaxed.cif,-0.0008467175,-0.3195613027231141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbTl2Cd_gen_11289_relaxed__1_relaxed.cif,-0.27879766,YbTl2Cd_gen_11289_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_YMgSi3Rh4_gen_7324_relaxed__1_relaxed.cif,0.001307264,-1.2738638791422576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMgSi3Rh4_gen_7324_relaxed__1_relaxed.cif,-0.79466045,YMgSi3Rh4_gen_7324_relaxed__1,6.666666666666667,5.395471352079548
CrystalLLM-no-sg,formula_YbInF6_gen_4610_relaxed__1_relaxed.cif,0.98279226,-5.874767765316804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbInF6_gen_4610_relaxed__1_relaxed.cif,-2.8213632,YbInF6_gen_4610_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_VAgPbO5_gen_9608_relaxed__1_relaxed.cif,0.9980582,-0.1094021496590373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VAgPbO5_gen_9608_relaxed__1_relaxed.cif,-1.3015033,VAgPbO5_gen_9608_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Zr2TaOs_gen_5147_relaxed__1_relaxed.cif,0.0006359406,-1.120367522792031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2TaOs_gen_5147_relaxed__1_relaxed.cif,-0.2580976,Zr2TaOs_gen_5147_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Y6N3O_gen_11440_relaxed__1_relaxed.cif,0.010485396,-6.865239479250854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6N3O_gen_11440_relaxed__1_relaxed.cif,-1.1138198,Y6N3O_gen_11440_relaxed__1,1.0666666666666667,0.24944382578492943
CrystalLLM-no-sg,formula_Y2PdRu_gen_8598_relaxed__1_relaxed.cif,-0.0008805804,-2.6808148523991298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2PdRu_gen_8598_relaxed__1_relaxed.cif,-0.05557476,Y2PdRu_gen_8598_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_Y2PbSe_gen_4341_relaxed__1_relaxed.cif,-0.001240138,-8.151042359427079e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2PbSe_gen_4341_relaxed__1_relaxed.cif,-1.25086,Y2PbSe_gen_4341_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_TmGa4Rh_gen_3374_relaxed__1_relaxed.cif,-0.0013946742,-0.2738100770537328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmGa4Rh_gen_3374_relaxed__1_relaxed.cif,-0.62765217,TmGa4Rh_gen_3374_relaxed__1,5.5,3.4034296427770228
CrystalLLM-no-sg,formula_YEr(RuO4)2_gen_5978_relaxed__1_relaxed.cif,0.0034645498,-8.582702249823583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YEr(RuO4)2_gen_5978_relaxed__1_relaxed.cif,-2.255392,YEr(RuO4)2_gen_5978_relaxed__1,3.272727272727273,2.0928844424038795
CrystalLLM-no-sg,formula_Yb3Se2O_gen_857_relaxed__1_relaxed.cif,-0.0011296794,-7.442033698211558e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb3Se2O_gen_857_relaxed__1_relaxed.cif,-2.3773205,Yb3Se2O_gen_857_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_TlSn3SbAu3_gen_10906_relaxed__1_relaxed.cif,0.001272548,-0.6252953747705076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSn3SbAu3_gen_10906_relaxed__1_relaxed.cif,-0.09889419,TlSn3SbAu3_gen_10906_relaxed__1,4.625,1.4086784586980805
CrystalLLM-no-sg,formula_Zr2BiC_gen_11146_relaxed__1_relaxed.cif,-0.00076049566,-6.639317936259483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2BiC_gen_11146_relaxed__1_relaxed.cif,1.1222179,Zr2BiC_gen_11146_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Zr2FeSe4_gen_3811_relaxed__1_relaxed.cif,-0.0011435673,-1.05449415126532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2FeSe4_gen_3811_relaxed__1_relaxed.cif,-1.1977546,Zr2FeSe4_gen_3811_relaxed__1,5.142857142857143,0.8329931278350428
CrystalLLM-no-sg,formula_TmBr3_gen_4071_relaxed__1_relaxed.cif,-0.0026722997,-9.408817565169757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmBr3_gen_4071_relaxed__1_relaxed.cif,-0.33140147,TmBr3_gen_4071_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tm2CuRu_gen_1915_relaxed__1_relaxed.cif,-0.00075342134,-8.162846769355147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2CuRu_gen_1915_relaxed__1_relaxed.cif,-0.4023341,Tm2CuRu_gen_1915_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_V4Ni3Ge5_gen_10115_relaxed__1_relaxed.cif,-0.000615526,-2.009186547901401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V4Ni3Ge5_gen_10115_relaxed__1_relaxed.cif,-0.33415622,V4Ni3Ge5_gen_10115_relaxed__1,5.166666666666667,2.034425935955617
CrystalLLM-no-sg,formula_V5Rh_gen_3999_relaxed__1_relaxed.cif,-0.0013122708,-7.045146079819193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V5Rh_gen_3999_relaxed__1_relaxed.cif,-0.089934416,V5Rh_gen_3999_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Y5Ho4_gen_7195_relaxed__1_relaxed.cif,-0.000986062,-2.184306282804843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Ho4_gen_7195_relaxed__1_relaxed.cif,0.018175513,Y5Ho4_gen_7195_relaxed__1,11.0,1.0
CrystalLLM-no-sg,formula_TmGaCu_gen_10287_relaxed__1_relaxed.cif,-0.00018911064,-1.6853360685462342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmGaCu_gen_10287_relaxed__1_relaxed.cif,-0.5200903,TmGaCu_gen_10287_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_ZrPd2Rh_gen_6446_relaxed__1_relaxed.cif,-0.00060999766,-7.990243835658218e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrPd2Rh_gen_6446_relaxed__1_relaxed.cif,-0.8004737,ZrPd2Rh_gen_6446_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YAgSe2_gen_2143_relaxed__1_relaxed.cif,1.0006695,-1.4417154407206496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAgSe2_gen_2143_relaxed__1_relaxed.cif,-1.1936268,YAgSe2_gen_2143_relaxed__1,4.5,0.5
CrystalLLM-no-sg,formula_Tm5Hg_gen_11515_relaxed__1_relaxed.cif,-0.0008629635,-0.7209934769992073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm5Hg_gen_11515_relaxed__1_relaxed.cif,-0.09286448,Tm5Hg_gen_11515_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TmGaPd2_gen_2874_relaxed__1_relaxed.cif,-0.00062406063,-1.5222984026417068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmGaPd2_gen_2874_relaxed__1_relaxed.cif,-0.8810729,TmGaPd2_gen_2874_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zr2SiPt2_gen_10204_relaxed__1_relaxed.cif,0.00071306154,-1.4974949386709957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2SiPt2_gen_10204_relaxed__1_relaxed.cif,-1.019324,Zr2SiPt2_gen_10204_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_YTaP_gen_4388_relaxed__1_relaxed.cif,-0.00077212974,-1.3432272750121882e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTaP_gen_4388_relaxed__1_relaxed.cif,-1.0244365,YTaP_gen_4388_relaxed__1,5.0,0.816496580927726
CrystalLLM-no-sg,formula_Tm3SnSe6_gen_8212_relaxed__1_relaxed.cif,0.008412395,-0.0051283755166616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3SnSe6_gen_8212_relaxed__1_relaxed.cif,-1.7299597,Tm3SnSe6_gen_8212_relaxed__1,4.8,1.16619037896906
CrystalLLM-no-sg,formula_Y4Al2Ni3_gen_4135_relaxed__1_relaxed.cif,-0.00023888797,-5.368004406472277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Al2Ni3_gen_4135_relaxed__1_relaxed.cif,0.5975417,Y4Al2Ni3_gen_4135_relaxed__1,2.2222222222222223,0.41573970964154905
CrystalLLM-no-sg,formula_Y3NiPd2_gen_2360_relaxed__1_relaxed.cif,0.00021085516,-2.3746462500354206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3NiPd2_gen_2360_relaxed__1_relaxed.cif,-0.6358255,Y3NiPd2_gen_2360_relaxed__1,4.333333333333333,1.7950549357115013
CrystalLLM-no-sg,formula_TlPd3_gen_3915_relaxed__1_relaxed.cif,-0.0010003261,6.412060096353918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlPd3_gen_3915_relaxed__1_relaxed.cif,-0.20272717,TlPd3_gen_3915_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlPdPb_gen_4506_relaxed__1_relaxed.cif,-0.0002399981,-2.187833721686488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlPdPb_gen_4506_relaxed__1_relaxed.cif,-0.03357236,TlPdPb_gen_4506_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Tm3MgN_gen_2609_relaxed__1_relaxed.cif,-9.017438e-05,3.3642628775303656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3MgN_gen_2609_relaxed__1_relaxed.cif,-0.86616874,Tm3MgN_gen_2609_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Tm4Sc3Cd_gen_8973_relaxed__1_relaxed.cif,-0.000540372,-2.478225702657364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4Sc3Cd_gen_8973_relaxed__1_relaxed.cif,-0.08060499,Tm4Sc3Cd_gen_8973_relaxed__1,9.666666666666666,1.699673171197595
CrystalLLM-no-sg,formula_Y2InPd6_gen_6346_relaxed__1_relaxed.cif,-0.00081471354,-9.75577149141126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2InPd6_gen_6346_relaxed__1_relaxed.cif,-0.69014037,Y2InPd6_gen_6346_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Zn5Pd_gen_6362_relaxed__1_relaxed.cif,-0.0005714111,-1.0528916226882346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn5Pd_gen_6362_relaxed__1_relaxed.cif,-0.24581434,Zn5Pd_gen_6362_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_TmCrO4F_gen_7037_relaxed__1_relaxed.cif,1.0023397,-3.141729177627137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmCrO4F_gen_7037_relaxed__1_relaxed.cif,-2.347175,TmCrO4F_gen_7037_relaxed__1,2.142857142857143,1.5971914124998499
CrystalLLM-no-sg,formula_YTm2Hg_gen_890_relaxed__1_relaxed.cif,-0.001651749,-2.332377622055956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTm2Hg_gen_890_relaxed__1_relaxed.cif,0.83768606,YTm2Hg_gen_890_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Zn2Cd5Pb3_gen_5718_relaxed__1_relaxed.cif,-0.00021928549,-1.196378192484577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Cd5Pb3_gen_5718_relaxed__1_relaxed.cif,-0.004171729,Zn2Cd5Pb3_gen_5718_relaxed__1,4.4,2.244994432064365
CrystalLLM-no-sg,formula_Zn4Pd3_gen_8337_relaxed__1_relaxed.cif,0.00038076565,-0.6904242180844467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn4Pd3_gen_8337_relaxed__1_relaxed.cif,-0.4704649,Zn4Pd3_gen_8337_relaxed__1,10.0,3.1622776601683795
CrystalLLM-no-sg,formula_YAgTe2_gen_2198_relaxed__1_relaxed.cif,1.0010628,-7.54431326236574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAgTe2_gen_2198_relaxed__1_relaxed.cif,-1.0566329,YAgTe2_gen_2198_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_Tm2Al3_gen_1000_relaxed__1_relaxed.cif,0.00015684962,-1.1550227215048933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Al3_gen_1000_relaxed__1_relaxed.cif,-0.5056876,Tm2Al3_gen_1000_relaxed__1,7.6,4.409081537009721
CrystalLLM-no-sg,formula_YbEuHg2_gen_674_relaxed__1_relaxed.cif,-0.0007660873,-0.3152939095538036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbEuHg2_gen_674_relaxed__1_relaxed.cif,-0.6005853,YbEuHg2_gen_674_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_YCuSi2Ni_gen_4325_relaxed__1_relaxed.cif,-9.611249e-06,-3.0721119680665585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YCuSi2Ni_gen_4325_relaxed__1_relaxed.cif,-0.46297526,YCuSi2Ni_gen_4325_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_VCu4Ni2Pd3_gen_700_relaxed__1_relaxed.cif,-0.001595445,-4.224545863509715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VCu4Ni2Pd3_gen_700_relaxed__1_relaxed.cif,-0.042290896,VCu4Ni2Pd3_gen_700_relaxed__1,6.6,2.3748684174075834
CrystalLLM-no-sg,formula_ZnAg3F6_gen_4149_relaxed__1_relaxed.cif,1.0004727,-1.1023230560013557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAg3F6_gen_4149_relaxed__1_relaxed.cif,-1.7986853,ZnAg3F6_gen_4149_relaxed__1,3.111111111111111,1.286204100310025
CrystalLLM-no-sg,formula_Y2(CoSn)3_gen_3648_relaxed__1_relaxed.cif,0.0013755225,-3.1219234428990017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2(CoSn)3_gen_3648_relaxed__1_relaxed.cif,0.28374556,Y2(CoSn)3_gen_3648_relaxed__1,5.0,1.3228756555322954
CrystalLLM-no-sg,formula_TlInI2_gen_1321_relaxed__1_relaxed.cif,0.0016780645,-4.1378247900927626e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlInI2_gen_1321_relaxed__1_relaxed.cif,-0.6544192,TlInI2_gen_1321_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ZnNiPd2_gen_2210_relaxed__1_relaxed.cif,0.00054328516,-1.523701036445349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnNiPd2_gen_2210_relaxed__1_relaxed.cif,-0.3293082,ZnNiPd2_gen_2210_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlZnIn2I5_gen_6749_relaxed__1_relaxed.cif,0.9982197,-0.3614308519377546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlZnIn2I5_gen_6749_relaxed__1_relaxed.cif,-0.6525935,TlZnIn2I5_gen_6749_relaxed__1,2.1,1.374772708486752
CrystalLLM-no-sg,formula_YS_gen_608_relaxed__1_relaxed.cif,-0.0026232824,-8.068451559439544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YS_gen_608_relaxed__1_relaxed.cif,-2.2487123,YS_gen_608_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tm3Pt7_gen_4447_relaxed__1_relaxed.cif,-0.00087867305,-0.4202913069395628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Pt7_gen_4447_relaxed__1_relaxed.cif,-1.1815641,Tm3Pt7_gen_4447_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_YbEuO2_gen_8950_relaxed__1_relaxed.cif,-0.0020734593,-1.236961451106519e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbEuO2_gen_8950_relaxed__1_relaxed.cif,-3.3318143,YbEuO2_gen_8950_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Yb2Au_gen_7224_relaxed__1_relaxed.cif,-0.0008202642,-3.9842309525989656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb2Au_gen_7224_relaxed__1_relaxed.cif,-0.7637161,Yb2Au_gen_7224_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_Y2ErTl_gen_3814_relaxed__1_relaxed.cif,-0.00086535513,-1.453054512948933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ErTl_gen_3814_relaxed__1_relaxed.cif,-0.1355503,Y2ErTl_gen_3814_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Yb3Mg_gen_6508_relaxed__1_relaxed.cif,-0.0007056594,-0.5967499639460351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb3Mg_gen_6508_relaxed__1_relaxed.cif,0.01964651,Yb3Mg_gen_6508_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZrCr2InO6_gen_11767_relaxed__1_relaxed.cif,-0.0022615492,-8.440991446955415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrCr2InO6_gen_11767_relaxed__1_relaxed.cif,-1.6849265,ZrCr2InO6_gen_11767_relaxed__1,4.0,2.932575659723036
CrystalLLM-no-sg,formula_YbPt2Au_gen_1879_relaxed__1_relaxed.cif,-0.0005327016,-1.4068520474462491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbPt2Au_gen_1879_relaxed__1_relaxed.cif,-0.68387425,YbPt2Au_gen_1879_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_YbSbPd_gen_5045_relaxed__1_relaxed.cif,-0.000186719,-1.3695755916223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbSbPd_gen_5045_relaxed__1_relaxed.cif,-1.034817,YbSbPd_gen_5045_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Tm3Se_gen_892_relaxed__1_relaxed.cif,-0.00047838688,-2.867664624700097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Se_gen_892_relaxed__1_relaxed.cif,-0.7824085,Tm3Se_gen_892_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Tm8PdO6_gen_11653_relaxed__1_relaxed.cif,0.9985769,-1.2899512669185833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm8PdO6_gen_11653_relaxed__1_relaxed.cif,-3.167431,Tm8PdO6_gen_11653_relaxed__1,3.230769230769231,0.5756395979652217
CrystalLLM-no-sg,formula_Zr2GaSb_gen_10346_relaxed__1_relaxed.cif,-0.0008271821,-1.5980506048751046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2GaSb_gen_10346_relaxed__1_relaxed.cif,-0.49142143,Zr2GaSb_gen_10346_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ZrFePd2_gen_7880_relaxed__1_relaxed.cif,-9.905547e-06,-1.897750328073312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrFePd2_gen_7880_relaxed__1_relaxed.cif,-0.44230488,ZrFePd2_gen_7880_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_VZn8_gen_8561_relaxed__1_relaxed.cif,-0.0011320487,-1.4988507730959066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VZn8_gen_8561_relaxed__1_relaxed.cif,0.12179676,VZn8_gen_8561_relaxed__1,4.444444444444445,1.257078722109418
CrystalLLM-no-sg,formula_YbSb2IO5_gen_10012_relaxed__1_relaxed.cif,-0.0022738948,-3.039284587219157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbSb2IO5_gen_10012_relaxed__1_relaxed.cif,-2.1168754,YbSb2IO5_gen_10012_relaxed__1,5.333333333333333,5.557777333511022
CrystalLLM-no-sg,formula_Zr9AlGa2_gen_5546_relaxed__1_relaxed.cif,9.287149e-06,-2.8429443996749706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr9AlGa2_gen_5546_relaxed__1_relaxed.cif,0.13230178,Zr9AlGa2_gen_5546_relaxed__1,8.0,3.4351128074635335
CrystalLLM-no-sg,formula_Tm2MgAu_gen_2569_relaxed__1_relaxed.cif,0.00038662553,-2.5082523478036016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2MgAu_gen_2569_relaxed__1_relaxed.cif,-0.48852742,Tm2MgAu_gen_2569_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Y2Al2Cu_gen_9672_relaxed__1_relaxed.cif,0.00072907656,-1.0392959458622333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Al2Cu_gen_9672_relaxed__1_relaxed.cif,-0.4592025,Y2Al2Cu_gen_9672_relaxed__1,4.8,2.7129319932501077
CrystalLLM-no-sg,formula_ZnCu2Pt_gen_147_relaxed__1_relaxed.cif,-0.0010750517,5.638901284179308e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu2Pt_gen_147_relaxed__1_relaxed.cif,-0.28136447,ZnCu2Pt_gen_147_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZrPIr_gen_6958_relaxed__1_relaxed.cif,0.0006749965,-6.673858906546322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrPIr_gen_6958_relaxed__1_relaxed.cif,-1.125675,ZrPIr_gen_6958_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Zn5Au_gen_3786_relaxed__1_relaxed.cif,-0.0008817874,-0.978430765313966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn5Au_gen_3786_relaxed__1_relaxed.cif,-0.08894308,Zn5Au_gen_3786_relaxed__1,6.0,4.546060565661952
CrystalLLM-no-sg,formula_W3O8F3_gen_5825_relaxed__1_relaxed.cif,1.0015697,-0.4389181496223919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_W3O8F3_gen_5825_relaxed__1_relaxed.cif,-2.0010784,W3O8F3_gen_5825_relaxed__1,1.6,1.0198039027185568
CrystalLLM-no-sg,formula_Y2ErScTl2_gen_1873_relaxed__1_relaxed.cif,-0.0006666407,-9.131316466249841e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ErScTl2_gen_1873_relaxed__1_relaxed.cif,0.0017233193,Y2ErScTl2_gen_1873_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_V(InCl2)3_gen_1091_relaxed__1_relaxed.cif,0.99931884,-0.7736749312365627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V(InCl2)3_gen_1091_relaxed__1_relaxed.cif,-1.3986852,V(InCl2)3_gen_1091_relaxed__1,2.6,1.3564659966250534
CrystalLLM-no-sg,formula_YbSbPt_gen_5875_relaxed__1_relaxed.cif,-0.0006455071,-6.353885778866591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbSbPt_gen_5875_relaxed__1_relaxed.cif,-1.0943106,YbSbPt_gen_5875_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_Tm3InTe_gen_1994_relaxed__1_relaxed.cif,-0.0018778108,-2.3254111246889644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3InTe_gen_1994_relaxed__1_relaxed.cif,0.29958895,Tm3InTe_gen_1994_relaxed__1,3.2,0.8717797887081347
CrystalLLM-no-sg,formula_Y2TeAs_gen_4209_relaxed__1_relaxed.cif,-0.0025638863,-1.3064799992559112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2TeAs_gen_4209_relaxed__1_relaxed.cif,-1.6120512,Y2TeAs_gen_4209_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TmZrCoNi_gen_10850_relaxed__1_relaxed.cif,-0.0004297495,-4.019281348325578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmZrCoNi_gen_10850_relaxed__1_relaxed.cif,-0.18327813,TmZrCoNi_gen_10850_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_TmSbP2_gen_11910_relaxed__1_relaxed.cif,-0.00062806904,-7.045418984689782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmSbP2_gen_11910_relaxed__1_relaxed.cif,-0.7406349,TmSbP2_gen_11910_relaxed__1,2.75,1.7853571071357126
CrystalLLM-no-sg,formula_YTmIr2_gen_8816_relaxed__1_relaxed.cif,-5.050376e-05,-0.9474955636051016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTmIr2_gen_8816_relaxed__1_relaxed.cif,-0.8628248,YTmIr2_gen_8816_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zn2Cd2In_gen_6857_relaxed__1_relaxed.cif,-0.0020980798,-0.850534914457122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Cd2In_gen_6857_relaxed__1_relaxed.cif,0.006236881,Zn2Cd2In_gen_6857_relaxed__1,4.0,1.6733200530681511
CrystalLLM-no-sg,formula_Y2Tm3(MnGe2)2_gen_6705_relaxed__1_relaxed.cif,-0.0016292185,-0.0056989117780023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Tm3(MnGe2)2_gen_6705_relaxed__1_relaxed.cif,-0.6774415,Y2Tm3(MnGe2)2_gen_6705_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_ZnCuPt_gen_5600_relaxed__1_relaxed.cif,-0.0009903312,-2.9766674896815912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCuPt_gen_5600_relaxed__1_relaxed.cif,0.035319567,ZnCuPt_gen_5600_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_ZnCu2Ni_gen_8675_relaxed__1_relaxed.cif,-0.0011505224,-3.924872095493745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu2Ni_gen_8675_relaxed__1_relaxed.cif,0.43510398,ZnCu2Ni_gen_8675_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_TmMnReSi2_gen_849_relaxed__1_relaxed.cif,-0.00056630373,-6.690857465316527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmMnReSi2_gen_849_relaxed__1_relaxed.cif,0.026576087,TmMnReSi2_gen_849_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Y5TmIn4_gen_9812_relaxed__1_relaxed.cif,-0.00035961717,-3.1646978890486173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5TmIn4_gen_9812_relaxed__1_relaxed.cif,-0.36008066,Y5TmIn4_gen_9812_relaxed__1,7.6,4.223742416388575
CrystalLLM-no-sg,formula_Y2CuPt2_gen_772_relaxed__1_relaxed.cif,-0.00022140145,-1.480910820517909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2CuPt2_gen_772_relaxed__1_relaxed.cif,-0.95576346,Y2CuPt2_gen_772_relaxed__1,4.8,2.993325909419153
CrystalLLM-no-sg,formula_YAg5Te12_gen_8877_relaxed__1_relaxed.cif,1.0000037,-0.0710231156018504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAg5Te12_gen_8877_relaxed__1_relaxed.cif,-0.3980294,YAg5Te12_gen_8877_relaxed__1,4.388888888888889,1.6034299655179791
CrystalLLM-no-sg,formula_Zr2MnH2F9_gen_4302_relaxed__1_relaxed.cif,0.9980097,-35.068048771196835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2MnH2F9_gen_4302_relaxed__1_relaxed.cif,-3.0212803,Zr2MnH2F9_gen_4302_relaxed__1,2.2857142857142856,1.4846149779161806
CrystalLLM-no-sg,formula_Y3Sc4O3_gen_10047_relaxed__1_relaxed.cif,-0.0014527738,-9.83400541586696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Sc4O3_gen_10047_relaxed__1_relaxed.cif,-3.752681,Y3Sc4O3_gen_10047_relaxed__1,1.8181818181818181,0.38569460791993504
CrystalLLM-no-sg,formula_TmAs4S11_gen_11822_relaxed__1_relaxed.cif,0.0018100552,-6.465877222201717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmAs4S11_gen_11822_relaxed__1_relaxed.cif,-0.72060394,TmAs4S11_gen_11822_relaxed__1,2.933333333333333,1.5260697523012796
CrystalLLM-no-sg,formula_Y4Te3P_gen_10871_relaxed__1_relaxed.cif,1.0019422,-0.0899318049498726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Te3P_gen_10871_relaxed__1_relaxed.cif,-1.613657,Y4Te3P_gen_10871_relaxed__1,3.888888888888889,0.9938079899999066
CrystalLLM-no-sg,formula_Tm2HfMg_gen_10408_relaxed__1_relaxed.cif,-0.00042987987,-4.797282157224452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2HfMg_gen_10408_relaxed__1_relaxed.cif,0.026196167,Tm2HfMg_gen_10408_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZnCu5Ge2_gen_6547_relaxed__1_relaxed.cif,-0.0011556186,-1.805031803284003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu5Ge2_gen_6547_relaxed__1_relaxed.cif,0.07683611,ZnCu5Ge2_gen_6547_relaxed__1,6.5,2.7838821814150108
CrystalLLM-no-sg,formula_Tm2O3_gen_8390_relaxed__1_relaxed.cif,1.0017192,-0.2532712045396741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2O3_gen_8390_relaxed__1_relaxed.cif,-4.029271,Tm2O3_gen_8390_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Y5Hg_gen_8374_relaxed__1_relaxed.cif,0.00017939508,-1.022202637919695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Hg_gen_8374_relaxed__1_relaxed.cif,-0.11997487,Y5Hg_gen_8374_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_YZr3_gen_9491_relaxed__1_relaxed.cif,0.00032451376,-7.038745558855199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YZr3_gen_9491_relaxed__1_relaxed.cif,0.04157068,YZr3_gen_9491_relaxed__1,10.5,1.5
CrystalLLM-no-sg,formula_V3Cr4B12H_gen_3675_relaxed__1_relaxed.cif,-0.0010218248,-25.82622559118656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V3Cr4B12H_gen_3675_relaxed__1_relaxed.cif,-0.34611765,V3Cr4B12H_gen_3675_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_TmPb3_gen_2452_relaxed__1_relaxed.cif,-0.0009897538,-1.9356290047546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmPb3_gen_2452_relaxed__1_relaxed.cif,-0.13840675,TmPb3_gen_2452_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm2Fe2Sn2C_gen_2829_relaxed__1_relaxed.cif,0.00043806806,-5.791347203376537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Fe2Sn2C_gen_2829_relaxed__1_relaxed.cif,0.030348793,Tm2Fe2Sn2C_gen_2829_relaxed__1,2.857142857142857,1.3552618543578767
CrystalLLM-no-sg,formula_TmCd3Hg_gen_8952_relaxed__1_relaxed.cif,-0.0014067478,-1.2755449796261045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmCd3Hg_gen_8952_relaxed__1_relaxed.cif,-0.12923673,TmCd3Hg_gen_8952_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_Tm2Cd5Ag4_gen_6006_relaxed__1_relaxed.cif,-0.0013697371,-1.937007592456759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Cd5Ag4_gen_6006_relaxed__1_relaxed.cif,-0.019279584,Tm2Cd5Ag4_gen_6006_relaxed__1,4.6,1.9595917942265424
CrystalLLM-no-sg,formula_YBePdPt2_gen_3640_relaxed__1_relaxed.cif,-0.00050882995,-0.678952658629447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YBePdPt2_gen_3640_relaxed__1_relaxed.cif,-0.9175302,YBePdPt2_gen_3640_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Zn2Au5O7_gen_7153_relaxed__1_relaxed.cif,0.0018849745,-4.347699184143951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Au5O7_gen_7153_relaxed__1_relaxed.cif,-0.72392046,Zn2Au5O7_gen_7153_relaxed__1,2.769230769230769,1.1200169060431568
CrystalLLM-no-sg,formula_V5Zn2HO12_gen_7650_relaxed__1_relaxed.cif,0.99776447,-38.312780444924144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V5Zn2HO12_gen_7650_relaxed__1_relaxed.cif,-2.1700149,V5Zn2HO12_gen_7650_relaxed__1,2.761904761904762,0.8676603408708855
CrystalLLM-no-sg,formula_YInHgBi_gen_2367_relaxed__1_relaxed.cif,-0.0015285611,-1.5417267159449537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YInHgBi_gen_2367_relaxed__1_relaxed.cif,-0.4632039,YInHgBi_gen_2367_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_YbScO3_gen_8489_relaxed__1_relaxed.cif,0.0024334453,-7.103310430304115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbScO3_gen_8489_relaxed__1_relaxed.cif,-3.1790583,YbScO3_gen_8489_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_ZnAu_gen_6650_relaxed__1_relaxed.cif,-0.00019030273,-0.56770615829814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAu_gen_6650_relaxed__1_relaxed.cif,-0.22641256,ZnAu_gen_6650_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Y2ScGa2CuB_gen_2915_relaxed__1_relaxed.cif,-0.0003613159,-10.96680216963926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ScGa2CuB_gen_2915_relaxed__1_relaxed.cif,-0.43999064,Y2ScGa2CuB_gen_2915_relaxed__1,2.857142857142857,1.7261494247992246
CrystalLLM-no-sg,formula_TmH2Rh_gen_10812_relaxed__1_relaxed.cif,8.445978e-05,-34.749031615409656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmH2Rh_gen_10812_relaxed__1_relaxed.cif,-0.47922415,TmH2Rh_gen_10812_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_YTmTlPd_gen_5923_relaxed__1_relaxed.cif,-0.00015635043,-2.183024532367772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTmTlPd_gen_5923_relaxed__1_relaxed.cif,0.23628321,YTmTlPd_gen_5923_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tm2Tl3Rh_gen_9207_relaxed__1_relaxed.cif,-0.00023843348,-0.043847981672425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Tl3Rh_gen_9207_relaxed__1_relaxed.cif,-0.39924133,Tm2Tl3Rh_gen_9207_relaxed__1,3.3333333333333335,2.3570226039551585
CrystalLLM-no-sg,formula_Y5CoBr4_gen_6445_relaxed__1_relaxed.cif,0.0003739223,-0.8227582233395863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5CoBr4_gen_6445_relaxed__1_relaxed.cif,-1.3316824,Y5CoBr4_gen_6445_relaxed__1,3.0,1.7888543819998317
CrystalLLM-no-sg,formula_YErCo2_gen_6413_relaxed__1_relaxed.cif,-0.0017034858,5.6516872126499124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YErCo2_gen_6413_relaxed__1_relaxed.cif,-0.24372554,YErCo2_gen_6413_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_ZnCu_gen_10484_relaxed__1_relaxed.cif,-0.0012087524,-1.0319918574579925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu_gen_10484_relaxed__1_relaxed.cif,-0.08089714,ZnCu_gen_10484_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y2AgSn_gen_5537_relaxed__1_relaxed.cif,0.00017432868,-0.7453328557641461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2AgSn_gen_5537_relaxed__1_relaxed.cif,-0.59830713,Y2AgSn_gen_5537_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm2(AgSn)5_gen_1391_relaxed__1_relaxed.cif,-1.4454126e-05,-7.786262199086245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2(AgSn)5_gen_1391_relaxed__1_relaxed.cif,-0.43327385,Tm2(AgSn)5_gen_1391_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YbMgTl2_gen_10221_relaxed__1_relaxed.cif,-0.001009725,-1.7239117361271977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbMgTl2_gen_10221_relaxed__1_relaxed.cif,-0.26262778,YbMgTl2_gen_10221_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_VCuPdRh_gen_1331_relaxed__1_relaxed.cif,-0.0012611225,-2.7254058857326475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VCuPdRh_gen_1331_relaxed__1_relaxed.cif,-0.23919514,VCuPdRh_gen_1331_relaxed__1,7.25,4.866980583482946
CrystalLLM-no-sg,formula_VInNi2_gen_6545_relaxed__1_relaxed.cif,-0.00019329786,-1.806988946157816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VInNi2_gen_6545_relaxed__1_relaxed.cif,-0.1832803,VInNi2_gen_6545_relaxed__1,8.0,3.6742346141747673
CrystalLLM-no-sg,formula_TmNi5Ge4_gen_673_relaxed__1_relaxed.cif,-0.00027889013,-1.7106278045089716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmNi5Ge4_gen_673_relaxed__1_relaxed.cif,-0.31579027,TmNi5Ge4_gen_673_relaxed__1,4.6,1.0198039027185568
CrystalLLM-no-sg,formula_Y2HoInC_gen_4528_relaxed__1_relaxed.cif,0.00013563782,-2.695744058053763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2HoInC_gen_4528_relaxed__1_relaxed.cif,-0.35885364,Y2HoInC_gen_4528_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_Tm3Ga2Ag7_gen_10198_relaxed__1_relaxed.cif,-0.00075569004,-1.213246360105619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Ga2Ag7_gen_10198_relaxed__1_relaxed.cif,-0.31843096,Tm3Ga2Ag7_gen_10198_relaxed__1,7.090909090909091,2.7453943400984544
CrystalLLM-no-sg,formula_Y6Ho2Tm3Mg_gen_1534_relaxed__1_relaxed.cif,-0.0011581853,-2.450357413563079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6Ho2Tm3Mg_gen_1534_relaxed__1_relaxed.cif,1.3308637,Y6Ho2Tm3Mg_gen_1534_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Tm3ZrTl3Te8_gen_5736_relaxed__1_relaxed.cif,-0.0013679862,-8.5636249945509e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3ZrTl3Te8_gen_5736_relaxed__1_relaxed.cif,-0.842867,Tm3ZrTl3Te8_gen_5736_relaxed__1,5.5,1.6583123951777
CrystalLLM-no-sg,formula_Zn2AgPt2_gen_11755_relaxed__1_relaxed.cif,0.0004144609,-1.6357122509317763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2AgPt2_gen_11755_relaxed__1_relaxed.cif,-0.3928426,Zn2AgPt2_gen_11755_relaxed__1,6.4,2.8
CrystalLLM-no-sg,formula_YHoLuSe3_gen_10877_relaxed__1_relaxed.cif,1.0010498,-4.3421302605936976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoLuSe3_gen_10877_relaxed__1_relaxed.cif,-1.8805417,YHoLuSe3_gen_10877_relaxed__1,4.166666666666667,0.6871842709362768
CrystalLLM-no-sg,formula_YEr2In_gen_10142_relaxed__1_relaxed.cif,-0.00034822524,-6.588130784036585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YEr2In_gen_10142_relaxed__1_relaxed.cif,-0.2620852,YEr2In_gen_10142_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YCd2_gen_6734_relaxed__1_relaxed.cif,-0.0018787719,-0.7574834318243212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YCd2_gen_6734_relaxed__1_relaxed.cif,-0.33766842,YCd2_gen_6734_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Zr5Ti6(Al2Ni)3_gen_1699_relaxed__1_relaxed.cif,0.00037188455,-3.911597236852554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Ti6(Al2Ni)3_gen_1699_relaxed__1_relaxed.cif,0.65031826,Zr5Ti6(Al2Ni)3_gen_1699_relaxed__1,2.625,0.9921567416492215
CrystalLLM-no-sg,formula_Y2Tl2Pd7_gen_412_relaxed__1_relaxed.cif,-0.0001693517,-2.7546058553356096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Tl2Pd7_gen_412_relaxed__1_relaxed.cif,-0.30973902,Y2Tl2Pd7_gen_412_relaxed__1,2.4444444444444446,1.4229164972072998
CrystalLLM-no-sg,formula_YHoTm2_gen_1162_relaxed__1_relaxed.cif,-0.0011117719,-0.5816234462121487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoTm2_gen_1162_relaxed__1_relaxed.cif,0.006950438,YHoTm2_gen_1162_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TmZrCo4_gen_2855_relaxed__1_relaxed.cif,-0.0027849153,-1.0503104096187453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmZrCo4_gen_2855_relaxed__1_relaxed.cif,-0.31301022,TmZrCo4_gen_2855_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_Y2Ga2Sn3_gen_4611_relaxed__1_relaxed.cif,-0.0011261404,-2.088930842531798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ga2Sn3_gen_4611_relaxed__1_relaxed.cif,-0.19482052,Y2Ga2Sn3_gen_4611_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm4TlAgRh2_gen_581_relaxed__1_relaxed.cif,-0.0003208369,-0.766923124462277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4TlAgRh2_gen_581_relaxed__1_relaxed.cif,-0.66259885,Tm4TlAgRh2_gen_581_relaxed__1,8.0,2.8284271247461903
CrystalLLM-no-sg,formula_YZr5_gen_7518_relaxed__1_relaxed.cif,0.0004764013,-0.0611664800990848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YZr5_gen_7518_relaxed__1_relaxed.cif,0.014566913,YZr5_gen_7518_relaxed__1,1.8333333333333333,0.6871842709362768
CrystalLLM-no-sg,formula_Zr4SiC2_gen_9500_relaxed__1_relaxed.cif,0.00091274455,-3.479639217107014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4SiC2_gen_9500_relaxed__1_relaxed.cif,-0.82924724,Zr4SiC2_gen_9500_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_ZrSc2NbN4_gen_278_relaxed__1_relaxed.cif,0.0005738884,-7.211184561982068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrSc2NbN4_gen_278_relaxed__1_relaxed.cif,-1.0822799,ZrSc2NbN4_gen_278_relaxed__1,2.5,1.224744871391589
CrystalLLM-no-sg,formula_Y2As5Pd_gen_11586_relaxed__1_relaxed.cif,-0.002762355,-1.3579069973889788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2As5Pd_gen_11586_relaxed__1_relaxed.cif,-0.9061265,Y2As5Pd_gen_11586_relaxed__1,4.714285714285714,2.2497165354319457
CrystalLLM-no-sg,formula_Y6FeSi2_gen_11546_relaxed__1_relaxed.cif,-0.0005209558,-3.93561598918632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6FeSi2_gen_11546_relaxed__1_relaxed.cif,0.4782819,Y6FeSi2_gen_11546_relaxed__1,6.5,2.0615528128088303
CrystalLLM-no-sg,formula_Y4AgHg3_gen_11150_relaxed__1_relaxed.cif,-0.0014584139,-1.8613126574239167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4AgHg3_gen_11150_relaxed__1_relaxed.cif,-0.41391635,Y4AgHg3_gen_11150_relaxed__1,5.5,1.8708286933869707
CrystalLLM-no-sg,formula_TlW4S7_gen_4106_relaxed__1_relaxed.cif,0.0011338852,-0.9456678787814056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlW4S7_gen_4106_relaxed__1_relaxed.cif,-0.62068844,TlW4S7_gen_4106_relaxed__1,3.4285714285714284,1.1157499537009508
CrystalLLM-no-sg,formula_Y2(ErTl)3_gen_11936_relaxed__1_relaxed.cif,-0.00066863745,-1.575134264629567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2(ErTl)3_gen_11936_relaxed__1_relaxed.cif,-0.2937735,Y2(ErTl)3_gen_11936_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YbHoAgSn_gen_7702_relaxed__1_relaxed.cif,-0.00021642074,-1.4736238048440746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbHoAgSn_gen_7702_relaxed__1_relaxed.cif,-0.57656157,YbHoAgSn_gen_7702_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ZrAlGaTe4_gen_3018_relaxed__1_relaxed.cif,0.0019313358,-0.7665547973784376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrAlGaTe4_gen_3018_relaxed__1_relaxed.cif,-0.35021415,ZrAlGaTe4_gen_3018_relaxed__1,6.4,0.7999999999999999
CrystalLLM-no-sg,formula_Zr6AlHgH4_gen_3298_relaxed__1_relaxed.cif,0.000997182,-30.78004298514709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr6AlHgH4_gen_3298_relaxed__1_relaxed.cif,1.1528442,Zr6AlHgH4_gen_3298_relaxed__1,5.777777777777778,0.628539361054709
CrystalLLM-no-sg,formula_YMgZnIr_gen_9164_relaxed__1_relaxed.cif,-0.0030947588,-3.9181256834948353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMgZnIr_gen_9164_relaxed__1_relaxed.cif,-0.03080912,YMgZnIr_gen_9164_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Zn4CuRh_gen_11101_relaxed__1_relaxed.cif,-0.0013803691,-3.201583126062872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn4CuRh_gen_11101_relaxed__1_relaxed.cif,-0.042287886,Zn4CuRh_gen_11101_relaxed__1,8.0,2.23606797749979
CrystalLLM-no-sg,formula_Y2InAu2_gen_11525_relaxed__1_relaxed.cif,9.281188e-05,-7.003474472737014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2InAu2_gen_11525_relaxed__1_relaxed.cif,-0.8300257,Y2InAu2_gen_11525_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_V2ReMo_gen_1366_relaxed__1_relaxed.cif,-0.00054775923,-6.908462641360933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2ReMo_gen_1366_relaxed__1_relaxed.cif,-0.2810217,V2ReMo_gen_1366_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Yb2TlZn_gen_7615_relaxed__1_relaxed.cif,-8.978695e-05,-9.355932231000321e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb2TlZn_gen_7615_relaxed__1_relaxed.cif,-0.41945696,Yb2TlZn_gen_7615_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zr4Co2N_gen_976_relaxed__1_relaxed.cif,-0.0013606325,-1.312059197607065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4Co2N_gen_976_relaxed__1_relaxed.cif,-0.7800602,Zr4Co2N_gen_976_relaxed__1,3.4285714285714284,3.0639443699324596
CrystalLLM-no-sg,formula_Y2Mg2Cu3_gen_2677_relaxed__1_relaxed.cif,-0.0005225986,-3.108202954709352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Mg2Cu3_gen_2677_relaxed__1_relaxed.cif,-0.12162049,Y2Mg2Cu3_gen_2677_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_YCdBi2_gen_11573_relaxed__1_relaxed.cif,-0.002532959,-0.4871013998241176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YCdBi2_gen_11573_relaxed__1_relaxed.cif,-0.40377927,YCdBi2_gen_11573_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zn2AgGe2_gen_5502_relaxed__1_relaxed.cif,-1.1540949e-05,-0.1516178823869472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2AgGe2_gen_5502_relaxed__1_relaxed.cif,0.13895088,Zn2AgGe2_gen_5502_relaxed__1,7.6,1.0198039027185568
CrystalLLM-no-sg,formula_Y2Ho3Te2_gen_1951_relaxed__1_relaxed.cif,-0.0011405312,-1.5314503083495468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ho3Te2_gen_1951_relaxed__1_relaxed.cif,-0.19839816,Y2Ho3Te2_gen_1951_relaxed__1,5.75,2.8613807855648994
CrystalLLM-no-sg,formula_Zr2Al3Pt5_gen_3978_relaxed__1_relaxed.cif,-0.00085906684,-2.622779876272696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Al3Pt5_gen_3978_relaxed__1_relaxed.cif,-0.38504553,Zr2Al3Pt5_gen_3978_relaxed__1,3.8,1.2489995996796797
CrystalLLM-no-sg,formula_YbInPd_gen_6173_relaxed__1_relaxed.cif,-0.000921838,-1.5071228885406265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbInPd_gen_6173_relaxed__1_relaxed.cif,-0.6912688,YbInPd_gen_6173_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_Y2SiIr_gen_6956_relaxed__1_relaxed.cif,0.0004421249,-0.704115736498542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2SiIr_gen_6956_relaxed__1_relaxed.cif,-0.7854552,Y2SiIr_gen_6956_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Zr3Zn2Cd3_gen_11168_relaxed__1_relaxed.cif,-0.0013002232,-1.5812118199087908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3Zn2Cd3_gen_11168_relaxed__1_relaxed.cif,-0.1822741,Zr3Zn2Cd3_gen_11168_relaxed__1,4.375,2.6427968139832467
CrystalLLM-no-sg,formula_Zr4Al_gen_9904_relaxed__1_relaxed.cif,0.0008751303,-5.8476897605655654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4Al_gen_9904_relaxed__1_relaxed.cif,-0.16923425,Zr4Al_gen_9904_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZnAg2SnTe4_gen_6786_relaxed__1_relaxed.cif,0.0009845272,-0.9769866601030152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAg2SnTe4_gen_6786_relaxed__1_relaxed.cif,-0.17839633,ZnAg2SnTe4_gen_6786_relaxed__1,4.375,0.8569568250501305
CrystalLLM-no-sg,formula_TlSeO4_gen_9249_relaxed__1_relaxed.cif,1.0010699,-1.6245248287579948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSeO4_gen_9249_relaxed__1_relaxed.cif,-1.0356574,TlSeO4_gen_9249_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-no-sg,formula_VFeCoSi_gen_5246_relaxed__1_relaxed.cif,-2.2403896e-05,-7.132100732317005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VFeCoSi_gen_5246_relaxed__1_relaxed.cif,0.73468256,VFeCoSi_gen_5246_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tm2MgZn2_gen_4621_relaxed__1_relaxed.cif,0.00011333451,-6.470704964959337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2MgZn2_gen_4621_relaxed__1_relaxed.cif,-0.30282754,Tm2MgZn2_gen_4621_relaxed__1,6.0,1.0954451150103321
CrystalLLM-no-sg,formula_YbAl4Rh_gen_5053_relaxed__1_relaxed.cif,-0.00053646415,-1.316948967435496e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbAl4Rh_gen_5053_relaxed__1_relaxed.cif,-0.6172241,YbAl4Rh_gen_5053_relaxed__1,3.8333333333333335,2.034425935955617
CrystalLLM-no-sg,formula_Tm5Zr_gen_11470_relaxed__1_relaxed.cif,-0.000458166,3.6855846492258094e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm5Zr_gen_11470_relaxed__1_relaxed.cif,0.027308628,Tm5Zr_gen_11470_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZrInNi2_gen_660_relaxed__1_relaxed.cif,-0.0002127029,-1.538367412644117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrInNi2_gen_660_relaxed__1_relaxed.cif,-0.35168177,ZrInNi2_gen_660_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_V2IrOs_gen_11552_relaxed__1_relaxed.cif,-0.0014237612,-2.778558263450366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2IrOs_gen_11552_relaxed__1_relaxed.cif,-0.44519758,V2IrOs_gen_11552_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZnIn3_gen_8041_relaxed__1_relaxed.cif,-0.001401104,-0.5599728537842578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnIn3_gen_8041_relaxed__1_relaxed.cif,0.04137972,ZnIn3_gen_8041_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y2HoErAs4_gen_11929_relaxed__1_relaxed.cif,-0.0015208758,-3.5895539224234425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2HoErAs4_gen_11929_relaxed__1_relaxed.cif,-0.86136794,Y2HoErAs4_gen_11929_relaxed__1,3.7777777777777777,2.698879511442471
CrystalLLM-no-sg,formula_Zn2Cu6Au5_gen_3722_relaxed__1_relaxed.cif,-0.00021602958,-3.541352206125424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Cu6Au5_gen_3722_relaxed__1_relaxed.cif,0.07439856,Zn2Cu6Au5_gen_3722_relaxed__1,2.6153846153846154,0.9230769230769231
CrystalLLM-no-sg,formula_Tm(SbO3)2_gen_6365_relaxed__1_relaxed.cif,0.0004484877,-4.821206857088754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm(SbO3)2_gen_6365_relaxed__1_relaxed.cif,-2.5068138,Tm(SbO3)2_gen_6365_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Y3Ho2Cu5_gen_5236_relaxed__1_relaxed.cif,0.0014021248,-1.6264951372938166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Ho2Cu5_gen_5236_relaxed__1_relaxed.cif,-0.10789278,Y3Ho2Cu5_gen_5236_relaxed__1,3.3333333333333335,2.3570226039551585
CrystalLLM-no-sg,formula_Tm(Sc4Zn)2_gen_8837_relaxed__1_relaxed.cif,-0.0024878606,-2.843318565301781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm(Sc4Zn)2_gen_8837_relaxed__1_relaxed.cif,-0.12694725,Tm(Sc4Zn)2_gen_8837_relaxed__1,8.181818181818182,0.385694607919935
CrystalLLM-no-sg,formula_Y3BiB_gen_9029_relaxed__1_relaxed.cif,-0.0017823428,-6.396698159597539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3BiB_gen_9029_relaxed__1_relaxed.cif,-0.5674899,Y3BiB_gen_9029_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Y2AgCl9_gen_3454_relaxed__1_relaxed.cif,1.001595,-0.1171779770682677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2AgCl9_gen_3454_relaxed__1_relaxed.cif,-2.3269894,Y2AgCl9_gen_3454_relaxed__1,2.875,1.2686114456365274
CrystalLLM-no-sg,formula_Tm2TlAg_gen_24_relaxed__1_relaxed.cif,-9.755045e-05,-5.4332129885690814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2TlAg_gen_24_relaxed__1_relaxed.cif,-0.33606005,Tm2TlAg_gen_24_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_YSnAu2_gen_7308_relaxed__1_relaxed.cif,0.00090935826,-1.6382129857499288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YSnAu2_gen_7308_relaxed__1_relaxed.cif,-0.66214645,YSnAu2_gen_7308_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tm2BeZn_gen_9141_relaxed__1_relaxed.cif,-0.0009881966,-7.719228225839694e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2BeZn_gen_9141_relaxed__1_relaxed.cif,-0.17438328,Tm2BeZn_gen_9141_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zr2VCo_gen_7158_relaxed__1_relaxed.cif,1.01439655e-05,-1.5413837812594755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2VCo_gen_7158_relaxed__1_relaxed.cif,-0.10726771,Zr2VCo_gen_7158_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_TmAl7_gen_8088_relaxed__1_relaxed.cif,0.000545308,-3.563848592894828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmAl7_gen_8088_relaxed__1_relaxed.cif,-0.0018737167,TmAl7_gen_8088_relaxed__1,7.142857142857143,2.799416848895061
CrystalLLM-no-sg,formula_YMgScTl_gen_2376_relaxed__1_relaxed.cif,-0.00041607395,-1.9403991124899305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMgScTl_gen_2376_relaxed__1_relaxed.cif,0.15770298,YMgScTl_gen_2376_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Zn11(MoRu3)2_gen_10043_relaxed__1_relaxed.cif,0.0009611249,-0.6224633120905435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn11(MoRu3)2_gen_10043_relaxed__1_relaxed.cif,-0.093594655,Zn11(MoRu3)2_gen_10043_relaxed__1,9.75,1.6393596310755
CrystalLLM-no-sg,formula_Y4OsO_gen_11309_relaxed__1_relaxed.cif,0.0005861819,-1.6669968593845597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4OsO_gen_11309_relaxed__1_relaxed.cif,-1.8715758,Y4OsO_gen_11309_relaxed__1,3.7333333333333334,1.4817407180595246
CrystalLLM-no-sg,formula_TlPbAu3_gen_3187_relaxed__1_relaxed.cif,0.0006103553,-0.7528682671517809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlPbAu3_gen_3187_relaxed__1_relaxed.cif,-0.07463343,TlPbAu3_gen_3187_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_ZrTiFeCo_gen_8392_relaxed__1_relaxed.cif,-0.00091851875,-5.0213562886167615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTiFeCo_gen_8392_relaxed__1_relaxed.cif,0.45722887,ZrTiFeCo_gen_8392_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_YAlF6_gen_9697_relaxed__1_relaxed.cif,1.0024321,-4.668496515132725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAlF6_gen_9697_relaxed__1_relaxed.cif,-2.5401647,YAlF6_gen_9697_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_YbMgAu2_gen_9329_relaxed__1_relaxed.cif,-0.00028755143,5.449157506850207e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbMgAu2_gen_9329_relaxed__1_relaxed.cif,-0.7835324,YbMgAu2_gen_9329_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_V7HPd2RhN3_gen_11771_relaxed__1_relaxed.cif,-0.00066008046,-32.80807426328756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V7HPd2RhN3_gen_11771_relaxed__1_relaxed.cif,-0.71569264,V7HPd2RhN3_gen_11771_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Tm2InCo2_gen_5835_relaxed__1_relaxed.cif,-0.0010385849,-6.643193698333523e-10,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2InCo2_gen_5835_relaxed__1_relaxed.cif,-0.385881,Tm2InCo2_gen_5835_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_ZnCuH8PdRh_gen_7613_relaxed__1_relaxed.cif,-0.001403138,-0.0401866915636074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCuH8PdRh_gen_7613_relaxed__1_relaxed.cif,-0.220087,ZnCuH8PdRh_gen_7613_relaxed__1,2.5454545454545454,0.8907235428302467
CrystalLLM-no-sg,formula_TmCdPd4_gen_136_relaxed__1_relaxed.cif,0.001080107,-3.1156059996777907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmCdPd4_gen_136_relaxed__1_relaxed.cif,-0.2993377,TmCdPd4_gen_136_relaxed__1,6.833333333333333,4.633812924819282
CrystalLLM-no-sg,formula_YI3_gen_4348_relaxed__1_relaxed.cif,1.0009949,-0.2724472302071621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YI3_gen_4348_relaxed__1_relaxed.cif,-1.3834504,YI3_gen_4348_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Tm4Ga5Si3_gen_2296_relaxed__1_relaxed.cif,0.0002573207,-1.2248366722606383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4Ga5Si3_gen_2296_relaxed__1_relaxed.cif,-0.5848805,Tm4Ga5Si3_gen_2296_relaxed__1,5.636363636363637,3.5489493265351157
CrystalLLM-no-sg,formula_YHo2_gen_10370_relaxed__1_relaxed.cif,-0.0010990202,-0.4297638379771658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHo2_gen_10370_relaxed__1_relaxed.cif,0.02025707,YHo2_gen_10370_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tm2AlHg_gen_5644_relaxed__1_relaxed.cif,-0.0004343465,-3.698765829602868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2AlHg_gen_5644_relaxed__1_relaxed.cif,-0.45132706,Tm2AlHg_gen_5644_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TmMn3_gen_3270_relaxed__1_relaxed.cif,-0.0031229295,-4.162828014415825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmMn3_gen_3270_relaxed__1_relaxed.cif,0.7493979,TmMn3_gen_3270_relaxed__1,4.5,0.8660254037844386
CrystalLLM-no-sg,formula_Y3Tm5Sc4_gen_8148_relaxed__1_relaxed.cif,-0.0006721653,-3.0829929794891484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Tm5Sc4_gen_8148_relaxed__1_relaxed.cif,0.65356743,Y3Tm5Sc4_gen_8148_relaxed__1,4.444444444444445,2.543449587168799
CrystalLLM-no-sg,formula_Zr5Sc4Ti_gen_3983_relaxed__1_relaxed.cif,0.00016743317,-2.811772190678693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Sc4Ti_gen_3983_relaxed__1_relaxed.cif,0.025320813,Zr5Sc4Ti_gen_3983_relaxed__1,10.8,1.4696938456699067
CrystalLLM-no-sg,formula_Zr2Zn3Co2_gen_1651_relaxed__1_relaxed.cif,-0.0011524186,-0.8204043269882128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Zn3Co2_gen_1651_relaxed__1_relaxed.cif,-0.23605993,Zr2Zn3Co2_gen_1651_relaxed__1,8.5,2.179449471770337
CrystalLLM-no-sg,formula_ZrMnRh2_gen_8387_relaxed__1_relaxed.cif,-0.0021719672,-6.85764402255649e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrMnRh2_gen_8387_relaxed__1_relaxed.cif,-0.5354005,ZrMnRh2_gen_8387_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Zr13Tl2_gen_4230_relaxed__1_relaxed.cif,0.000973016,-1.0870955092600136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr13Tl2_gen_4230_relaxed__1_relaxed.cif,0.032317832,Zr13Tl2_gen_4230_relaxed__1,10.0,1.6733200530681511
CrystalLLM-no-sg,formula_Zr4Al5Co3_gen_735_relaxed__1_relaxed.cif,0.00062289834,-2.8172845615179867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4Al5Co3_gen_735_relaxed__1_relaxed.cif,-0.46398985,Zr4Al5Co3_gen_735_relaxed__1,5.2727272727272725,2.2193737483152187
CrystalLLM-no-sg,formula_ZrTiPdRh_gen_6562_relaxed__1_relaxed.cif,-0.00029634684,-1.7485553959401208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTiPdRh_gen_6562_relaxed__1_relaxed.cif,-0.6823157,ZrTiPdRh_gen_6562_relaxed__1,5.5,2.0615528128088303
CrystalLLM-no-sg,formula_Yb2EuAl11Si6_gen_11476_relaxed__1_relaxed.cif,0.0007001087,-2.6468741698512264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb2EuAl11Si6_gen_11476_relaxed__1_relaxed.cif,-0.2825226,Yb2EuAl11Si6_gen_11476_relaxed__1,4.5,2.140872096444188
CrystalLLM-no-sg,formula_TlNiHCl6_gen_3118_relaxed__1_relaxed.cif,0.99903786,-3.0915683631304685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlNiHCl6_gen_3118_relaxed__1_relaxed.cif,-0.8778193,TlNiHCl6_gen_3118_relaxed__1,1.75,1.6393596310755
CrystalLLM-no-sg,formula_YCd2Ag_gen_7139_relaxed__1_relaxed.cif,-0.0013544671,-1.937113590471327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YCd2Ag_gen_7139_relaxed__1_relaxed.cif,0.1803968,YCd2Ag_gen_7139_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_Tm(AlAu)2_gen_7144_relaxed__1_relaxed.cif,0.00036427006,-2.67080067963909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm(AlAu)2_gen_7144_relaxed__1_relaxed.cif,-0.69545484,Tm(AlAu)2_gen_7144_relaxed__1,6.8,1.469693845669907
CrystalLLM-no-sg,formula_Tm5(MgSc2)2_gen_1105_relaxed__1_relaxed.cif,-0.0010379739,-1.8690141799672264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm5(MgSc2)2_gen_1105_relaxed__1_relaxed.cif,0.00878495,Tm5(MgSc2)2_gen_1105_relaxed__1,7.111111111111111,5.465943944999486
CrystalLLM-no-sg,formula_YHgPdAu_gen_3014_relaxed__1_relaxed.cif,-0.00029125065,-2.214051039006859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHgPdAu_gen_3014_relaxed__1_relaxed.cif,-0.55003226,YHgPdAu_gen_3014_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_YMg_gen_10517_relaxed__1_relaxed.cif,-0.0009230375,-0.0450535103827866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMg_gen_10517_relaxed__1_relaxed.cif,-0.09531839,YMg_gen_10517_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_YbCd2Ag3_gen_7083_relaxed__1_relaxed.cif,-0.0009535253,-1.2783005781091057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbCd2Ag3_gen_7083_relaxed__1_relaxed.cif,-0.19370043,YbCd2Ag3_gen_7083_relaxed__1,8.0,2.0
CrystalLLM-no-sg,formula_YCrFeC2_gen_1512_relaxed__1_relaxed.cif,-0.0011754483,-12.20533251975438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YCrFeC2_gen_1512_relaxed__1_relaxed.cif,0.0060099065,YCrFeC2_gen_1512_relaxed__1,3.6,0.8000000000000002
CrystalLLM-no-sg,formula_Y6Al7Pd5_gen_9531_relaxed__1_relaxed.cif,0.00061249733,-0.8995532601636748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6Al7Pd5_gen_9531_relaxed__1_relaxed.cif,-0.57035303,Y6Al7Pd5_gen_9531_relaxed__1,8.0,3.122498999199199
CrystalLLM-no-sg,formula_ZrSc2Pd3_gen_10041_relaxed__1_relaxed.cif,0.0007842928,-2.356518416101088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrSc2Pd3_gen_10041_relaxed__1_relaxed.cif,-0.6322985,ZrSc2Pd3_gen_10041_relaxed__1,9.0,4.123105625617661
CrystalLLM-no-sg,formula_Y2Ho3TmBi6_gen_9698_relaxed__1_relaxed.cif,-0.0013717562,-2.104106598202443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ho3TmBi6_gen_9698_relaxed__1_relaxed.cif,-0.63497293,Y2Ho3TmBi6_gen_9698_relaxed__1,3.272727272727273,1.4200453956193917
CrystalLLM-no-sg,formula_ZnCu2_gen_7914_relaxed__1_relaxed.cif,-0.0013971739,-9.42505290401707e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu2_gen_7914_relaxed__1_relaxed.cif,-0.047914,ZnCu2_gen_7914_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZrInSe4_gen_11148_relaxed__1_relaxed.cif,0.9985614,-0.1750399645502381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrInSe4_gen_11148_relaxed__1_relaxed.cif,-1.0342338,ZrInSe4_gen_11148_relaxed__1,3.6666666666666665,2.1343747458109497
CrystalLLM-no-sg,formula_Tm6GaFe2_gen_6850_relaxed__1_relaxed.cif,-0.0006608926,-2.602394484590601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm6GaFe2_gen_6850_relaxed__1_relaxed.cif,0.005493343,Tm6GaFe2_gen_6850_relaxed__1,3.6923076923076925,2.4615384615384617
CrystalLLM-no-sg,formula_Tm2S2O_gen_2745_relaxed__1_relaxed.cif,1.0000587,-1.9153411787208122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2S2O_gen_2745_relaxed__1_relaxed.cif,-3.0531902,Tm2S2O_gen_2745_relaxed__1,3.4,1.3564659966250536
CrystalLLM-no-sg,formula_Tm4OsO_gen_204_relaxed__1_relaxed.cif,-0.00031016394,-2.285555247681076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4OsO_gen_204_relaxed__1_relaxed.cif,-1.2779948,Tm4OsO_gen_204_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Zr2ReRu_gen_2334_relaxed__1_relaxed.cif,0.00036321208,-7.058662539218516e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2ReRu_gen_2334_relaxed__1_relaxed.cif,-0.46646053,Zr2ReRu_gen_2334_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Y5Ni2Pb3C2_gen_817_relaxed__1_relaxed.cif,-0.0004072152,-1.758023808795641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Ni2Pb3C2_gen_817_relaxed__1_relaxed.cif,-0.38749063,Y5Ni2Pb3C2_gen_817_relaxed__1,4.8,2.749545416973504
CrystalLLM-no-sg,formula_Y2OsBr_gen_6751_relaxed__1_relaxed.cif,0.9929166,-0.2295466205834312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2OsBr_gen_6751_relaxed__1_relaxed.cif,-0.98218465,Y2OsBr_gen_6751_relaxed__1,3.4,1.3564659966250538
CrystalLLM-no-sg,formula_Y6TlS5_gen_7863_relaxed__1_relaxed.cif,-0.0026160926,-8.996278728490717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6TlS5_gen_7863_relaxed__1_relaxed.cif,-1.1390221,Y6TlS5_gen_7863_relaxed__1,2.8,1.833030277982336
CrystalLLM-no-sg,formula_VFe3_gen_2733_relaxed__1_relaxed.cif,-0.0015751794,-9.627044756266277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VFe3_gen_2733_relaxed__1_relaxed.cif,-0.059453472,VFe3_gen_2733_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tm13Ga5_gen_6623_relaxed__1_relaxed.cif,-0.001432538,-2.0937468241939587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm13Ga5_gen_6623_relaxed__1_relaxed.cif,-0.36111808,Tm13Ga5_gen_6623_relaxed__1,4.615384615384615,0.9230769230769231
CrystalLLM-no-sg,formula_YNiAs2_gen_631_relaxed__1_relaxed.cif,-0.002377592,-4.7218889448288464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YNiAs2_gen_631_relaxed__1_relaxed.cif,-0.92453074,YNiAs2_gen_631_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Y(CdAg)6_gen_3859_relaxed__1_relaxed.cif,-0.0016934983,-0.7631588256551195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y(CdAg)6_gen_3859_relaxed__1_relaxed.cif,-0.12722558,Y(CdAg)6_gen_3859_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm5SnTe6_gen_6672_relaxed__1_relaxed.cif,0.98882425,-2.5244321793482385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm5SnTe6_gen_6672_relaxed__1_relaxed.cif,-0.9937122,Tm5SnTe6_gen_6672_relaxed__1,3.75,0.82915619758885
CrystalLLM-no-sg,formula_Tm4Tl5Cd3_gen_4965_relaxed__1_relaxed.cif,-0.0007886961,-1.0873376067217075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4Tl5Cd3_gen_4965_relaxed__1_relaxed.cif,-0.21567273,Tm4Tl5Cd3_gen_4965_relaxed__1,6.4,1.7435595774162693
CrystalLLM-no-sg,formula_Tm6TlHg2_gen_5867_relaxed__1_relaxed.cif,-0.0010417923,-1.390501759502618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm6TlHg2_gen_5867_relaxed__1_relaxed.cif,-0.20472698,Tm6TlHg2_gen_5867_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_YHoSe3_gen_10246_relaxed__1_relaxed.cif,-4.4077635e-05,-1.2122264796179532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoSe3_gen_10246_relaxed__1_relaxed.cif,-1.8569152,YHoSe3_gen_10246_relaxed__1,4.4,1.019803902718557
CrystalLLM-no-sg,formula_V3CrAs6_gen_7663_relaxed__1_relaxed.cif,-0.0017044954,-0.4168845579152402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V3CrAs6_gen_7663_relaxed__1_relaxed.cif,-0.3916192,V3CrAs6_gen_7663_relaxed__1,5.875,1.0532687216470449
CrystalLLM-no-sg,formula_Zr(TiS2)2_gen_3988_relaxed__1_relaxed.cif,0.001105085,-0.941948913284374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr(TiS2)2_gen_3988_relaxed__1_relaxed.cif,-1.7668321,Zr(TiS2)2_gen_3988_relaxed__1,3.4285714285714284,1.049781318335648
CrystalLLM-no-sg,formula_Zn2NiPt_gen_10098_relaxed__1_relaxed.cif,-0.0002539605,-0.7213499408681628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2NiPt_gen_10098_relaxed__1_relaxed.cif,-0.3705148,Zn2NiPt_gen_10098_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Y13Tl7_gen_5942_relaxed__1_relaxed.cif,0.00036953762,-1.699139267652137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y13Tl7_gen_5942_relaxed__1_relaxed.cif,-0.22372739,Y13Tl7_gen_5942_relaxed__1,4.6,1.019803902718557
CrystalLLM-no-sg,formula_Zr2Ni_gen_2645_relaxed__1_relaxed.cif,0.0007310994,-1.9940282000818568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Ni_gen_2645_relaxed__1_relaxed.cif,-0.26900485,Zr2Ni_gen_2645_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_YHo(TmS2)2_gen_4743_relaxed__1_relaxed.cif,-0.0005983226,-0.6533877916728851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHo(TmS2)2_gen_4743_relaxed__1_relaxed.cif,-2.3724017,YHo(TmS2)2_gen_4743_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_Yb3LuH_gen_1528_relaxed__1_relaxed.cif,-0.00078544766,2.5209802977873417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb3LuH_gen_1528_relaxed__1_relaxed.cif,-0.20404547,Yb3LuH_gen_1528_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_YHo2ScP4_gen_10700_relaxed__1_relaxed.cif,-0.0019210055,-1.3233263390146754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHo2ScP4_gen_10700_relaxed__1_relaxed.cif,-1.5001849,YHo2ScP4_gen_10700_relaxed__1,4.0,2.29128784747792
CrystalLLM-no-sg,formula_ZrCoCuNi_gen_4211_relaxed__1_relaxed.cif,2.6144087e-05,-3.695953654571469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrCoCuNi_gen_4211_relaxed__1_relaxed.cif,1.0074093,ZrCoCuNi_gen_4211_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TlZnHg2_gen_6_relaxed__1_relaxed.cif,-0.0011335611,-0.567297707977776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlZnHg2_gen_6_relaxed__1_relaxed.cif,0.028552711,TlZnHg2_gen_6_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_TlPt2_gen_11122_relaxed__1_relaxed.cif,-0.0017979927,-0.5244057607989887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlPt2_gen_11122_relaxed__1_relaxed.cif,-0.02330415,TlPt2_gen_11122_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_ZnFe2_gen_7926_relaxed__1_relaxed.cif,-9.5136464e-05,-0.958034543768024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnFe2_gen_7926_relaxed__1_relaxed.cif,0.045400053,ZnFe2_gen_7926_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y2ScCd3_gen_7878_relaxed__1_relaxed.cif,-0.0023818724,-0.9887466829686128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ScCd3_gen_7878_relaxed__1_relaxed.cif,-0.24867958,Y2ScCd3_gen_7878_relaxed__1,6.666666666666667,5.343739847293799
CrystalLLM-no-sg,formula_Y3GaTe2_gen_391_relaxed__1_relaxed.cif,-0.001495257,-1.0536057734291836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3GaTe2_gen_391_relaxed__1_relaxed.cif,-1.3258591,Y3GaTe2_gen_391_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Y3MgCo_gen_11343_relaxed__1_relaxed.cif,-0.0018797033,6.222528803762518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3MgCo_gen_11343_relaxed__1_relaxed.cif,-0.15313904,Y3MgCo_gen_11343_relaxed__1,5.2,4.1182520563948
CrystalLLM-no-sg,formula_Zr3OsN_gen_8425_relaxed__1_relaxed.cif,-0.0013891384,-9.305613093306585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3OsN_gen_8425_relaxed__1_relaxed.cif,-0.4784237,Zr3OsN_gen_8425_relaxed__1,6.0,3.286335345030997
CrystalLLM-no-sg,formula_YHoScBi3_gen_2224_relaxed__1_relaxed.cif,-0.0016047172,-1.0165189691627896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoScBi3_gen_2224_relaxed__1_relaxed.cif,-0.644307,YHoScBi3_gen_2224_relaxed__1,6.8,1.9390719429665317
CrystalLLM-no-sg,formula_Y2MnAl3_gen_5917_relaxed__1_relaxed.cif,-0.0008213669,-1.3850489839382605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2MnAl3_gen_5917_relaxed__1_relaxed.cif,-0.4208039,Y2MnAl3_gen_5917_relaxed__1,8.0,5.0
CrystalLLM-no-sg,formula_V3Cr(WO6)2_gen_10656_relaxed__1_relaxed.cif,0.9986098,-0.1967769762042215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V3Cr(WO6)2_gen_10656_relaxed__1_relaxed.cif,-1.9891292,V3Cr(WO6)2_gen_10656_relaxed__1,2.888888888888889,1.4098419489388356
CrystalLLM-no-sg,formula_YScHgRh_gen_4424_relaxed__1_relaxed.cif,-0.001468882,-3.620515690037196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YScHgRh_gen_4424_relaxed__1_relaxed.cif,0.23778796,YScHgRh_gen_4424_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Zn2In_gen_2487_relaxed__1_relaxed.cif,-0.0005915612,-0.6679206004487677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2In_gen_2487_relaxed__1_relaxed.cif,0.054349437,Zn2In_gen_2487_relaxed__1,7.5,0.5
CrystalLLM-no-sg,formula_Tm2Zn3Ru2_gen_5294_relaxed__1_relaxed.cif,0.00047149137,-1.4637709807209438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Zn3Ru2_gen_5294_relaxed__1_relaxed.cif,-0.38858455,Tm2Zn3Ru2_gen_5294_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_ZnCdAu4_gen_586_relaxed__1_relaxed.cif,0.00031540543,-1.3368587221836723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCdAu4_gen_586_relaxed__1_relaxed.cif,-0.07062289,ZnCdAu4_gen_586_relaxed__1,6.25,3.031088913245535
CrystalLLM-no-sg,formula_Tm2GaPd_gen_4177_relaxed__1_relaxed.cif,-0.0005504042,-1.234908996200022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2GaPd_gen_4177_relaxed__1_relaxed.cif,-0.81040514,Tm2GaPd_gen_4177_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Y2ErZn3_gen_4226_relaxed__1_relaxed.cif,-0.0010393932,-3.47831045897948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ErZn3_gen_4226_relaxed__1_relaxed.cif,-0.17250073,Y2ErZn3_gen_4226_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_ZnNi3H_gen_1867_relaxed__1_relaxed.cif,0.00011852011,-3.949553149754339e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnNi3H_gen_1867_relaxed__1_relaxed.cif,-0.16782296,ZnNi3H_gen_1867_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Y2WN7_gen_11479_relaxed__1_relaxed.cif,-0.0022291765,-21.895855435000424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2WN7_gen_11479_relaxed__1_relaxed.cif,-0.46546075,Y2WN7_gen_11479_relaxed__1,2.875,1.2686114456365274
CrystalLLM-no-sg,formula_ZnPd6S_gen_2923_relaxed__1_relaxed.cif,0.00048225373,-4.157763818043359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnPd6S_gen_2923_relaxed__1_relaxed.cif,-0.048221186,ZnPd6S_gen_2923_relaxed__1,8.571428571428571,0.9035079029052513
CrystalLLM-no-sg,formula_Tm3(ScSb)2_gen_1157_relaxed__1_relaxed.cif,0.00021348521,-1.5668040603043611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3(ScSb)2_gen_1157_relaxed__1_relaxed.cif,-0.5356591,Tm3(ScSb)2_gen_1157_relaxed__1,4.857142857142857,3.0904725218262765
CrystalLLM-no-sg,formula_Zn4Ga3Ag2_gen_11979_relaxed__1_relaxed.cif,0.0002603531,-1.3399925575802056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn4Ga3Ag2_gen_11979_relaxed__1_relaxed.cif,0.0126956105,Zn4Ga3Ag2_gen_11979_relaxed__1,6.0,2.335496832484569
CrystalLLM-no-sg,formula_V6O7F3_gen_11786_relaxed__1_relaxed.cif,1.0004911,-0.1911370389305314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V6O7F3_gen_11786_relaxed__1_relaxed.cif,-2.6597407,V6O7F3_gen_11786_relaxed__1,3.0555555555555554,1.0786937688304221
CrystalLLM-no-sg,formula_ZnAg3_gen_5258_relaxed__1_relaxed.cif,0.00035716593,-5.8782702636585344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAg3_gen_5258_relaxed__1_relaxed.cif,-0.015946224,ZnAg3_gen_5258_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tm7In_gen_6199_relaxed__1_relaxed.cif,-0.00019545108,-2.654970995023848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm7In_gen_6199_relaxed__1_relaxed.cif,1.0463063,Tm7In_gen_6199_relaxed__1,5.538461538461538,5.32938710021193
CrystalLLM-no-sg,formula_YTmSbO2_gen_8015_relaxed__1_relaxed.cif,-0.0004883036,-8.790519002156817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTmSbO2_gen_8015_relaxed__1_relaxed.cif,-2.3339617,YTmSbO2_gen_8015_relaxed__1,3.6,1.4966629547095767
CrystalLLM-no-sg,formula_Yb(ZnCo)2_gen_7657_relaxed__1_relaxed.cif,-0.00043772906,-3.5834669592838337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb(ZnCo)2_gen_7657_relaxed__1_relaxed.cif,0.33236074,Yb(ZnCo)2_gen_7657_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Y4Ni2Os_gen_3116_relaxed__1_relaxed.cif,0.0008203685,-4.096462713604208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Ni2Os_gen_3116_relaxed__1_relaxed.cif,0.5707339,Y4Ni2Os_gen_3116_relaxed__1,4.0,1.8516401995451028
CrystalLLM-no-sg,formula_Tm2Cu2Ag_gen_635_relaxed__1_relaxed.cif,-0.00063172355,-0.5827766691883013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Cu2Ag_gen_635_relaxed__1_relaxed.cif,-0.29485333,Tm2Cu2Ag_gen_635_relaxed__1,6.4,2.8000000000000003
CrystalLLM-no-sg,formula_TmBi2IO4_gen_8800_relaxed__1_relaxed.cif,0.99875426,-0.7606759186186297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmBi2IO4_gen_8800_relaxed__1_relaxed.cif,-2.2637653,TmBi2IO4_gen_8800_relaxed__1,5.5,2.7838821814150108
CrystalLLM-no-sg,formula_ZnNiIr2_gen_8933_relaxed__1_relaxed.cif,-0.0005883649,-6.783500375459613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnNiIr2_gen_8933_relaxed__1_relaxed.cif,-0.065904155,ZnNiIr2_gen_8933_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_VCrRe2_gen_8602_relaxed__1_relaxed.cif,-0.0017237663,-9.133830479483089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VCrRe2_gen_8602_relaxed__1_relaxed.cif,-0.14705905,VCrRe2_gen_8602_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zn18Ga_gen_6827_relaxed__1_relaxed.cif,-0.0007463768,-0.2813045102579348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn18Ga_gen_6827_relaxed__1_relaxed.cif,0.0011098683,Zn18Ga_gen_6827_relaxed__1,10.285714285714286,0.6998542122237652
CrystalLLM-no-sg,formula_Tm2Ru_gen_1788_relaxed__1_relaxed.cif,-0.0005685985,5.8238589391969864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Ru_gen_1788_relaxed__1_relaxed.cif,-0.42579338,Tm2Ru_gen_1788_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TmLu3_gen_10770_relaxed__1_relaxed.cif,-0.00048840046,-1.0883954418608277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmLu3_gen_10770_relaxed__1_relaxed.cif,0.0053331703,TmLu3_gen_10770_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_V2O5_gen_7171_relaxed__1_relaxed.cif,0.9994235,-1.0416179573795996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2O5_gen_7171_relaxed__1_relaxed.cif,-2.2420835,V2O5_gen_7171_relaxed__1,1.5714285714285714,0.4948716593053935
CrystalLLM-no-sg,formula_Y4TlZnO_gen_7870_relaxed__1_relaxed.cif,-0.002085656,-2.158601862632271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4TlZnO_gen_7870_relaxed__1_relaxed.cif,-0.63567364,Y4TlZnO_gen_7870_relaxed__1,1.7142857142857142,0.880630571852711
CrystalLLM-no-sg,formula_VHg(SO4)2_gen_9117_relaxed__1_relaxed.cif,0.99844027,-0.0901101378904418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VHg(SO4)2_gen_9117_relaxed__1_relaxed.cif,-1.8188375,VHg(SO4)2_gen_9117_relaxed__1,1.5,0.7637626158259734
CrystalLLM-no-sg,formula_YTl3BiPbSe6_gen_593_relaxed__1_relaxed.cif,0.99941754,-1.0026435034150898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTl3BiPbSe6_gen_593_relaxed__1_relaxed.cif,-0.8896481,YTl3BiPbSe6_gen_593_relaxed__1,2.9166666666666665,1.4409680388158819
CrystalLLM-no-sg,formula_ZnCd2Ag_gen_7531_relaxed__1_relaxed.cif,-0.0013827384,-0.845487277562703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCd2Ag_gen_7531_relaxed__1_relaxed.cif,-0.012525305,ZnCd2Ag_gen_7531_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Tm4Zr3TaN8_gen_5951_relaxed__1_relaxed.cif,1.0004648,-3.281622560760722e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4Zr3TaN8_gen_5951_relaxed__1_relaxed.cif,-1.3643415,Tm4Zr3TaN8_gen_5951_relaxed__1,3.2,1.6
CrystalLLM-no-sg,formula_YSn5_gen_1471_relaxed__1_relaxed.cif,0.00043298304,-9.7365020346525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YSn5_gen_1471_relaxed__1_relaxed.cif,-0.2587372,YSn5_gen_1471_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Zr2GaC_gen_11986_relaxed__1_relaxed.cif,-0.00027605146,-1.6804742500401155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2GaC_gen_11986_relaxed__1_relaxed.cif,-0.08081363,Zr2GaC_gen_11986_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_TmHfCu2_gen_783_relaxed__1_relaxed.cif,-0.000584878,-3.5914812325444885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmHfCu2_gen_783_relaxed__1_relaxed.cif,1.1856748,TmHfCu2_gen_783_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_ZrTl2Te3_gen_2913_relaxed__1_relaxed.cif,1.0009953,-0.4867866058323695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTl2Te3_gen_2913_relaxed__1_relaxed.cif,-0.85408163,ZrTl2Te3_gen_2913_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_ZrZnPdAu_gen_11142_relaxed__1_relaxed.cif,0.00017199665,-0.9356202994714404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrZnPdAu_gen_11142_relaxed__1_relaxed.cif,-0.53822505,ZrZnPdAu_gen_11142_relaxed__1,5.75,4.02336923485777
CrystalLLM-no-sg,formula_Y2SeS_gen_8039_relaxed__1_relaxed.cif,-0.0021572448,-0.1453131817353957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2SeS_gen_8039_relaxed__1_relaxed.cif,-2.0754519,Y2SeS_gen_8039_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_TlSnHg_gen_4192_relaxed__1_relaxed.cif,-0.00020848215,-0.0537728630078371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSnHg_gen_4192_relaxed__1_relaxed.cif,-0.014587477,TlSnHg_gen_4192_relaxed__1,7.333333333333333,2.8674417556808756
CrystalLLM-no-sg,formula_ZnBiS2_gen_8019_relaxed__1_relaxed.cif,-0.0007759556,-2.289021887910548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnBiS2_gen_8019_relaxed__1_relaxed.cif,-0.7515218,ZnBiS2_gen_8019_relaxed__1,4.0,1.224744871391589
CrystalLLM-no-sg,formula_Tm3Al5Cd2_gen_9738_relaxed__1_relaxed.cif,-0.00019938871,-1.644379232233235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Al5Cd2_gen_9738_relaxed__1_relaxed.cif,-0.2547741,Tm3Al5Cd2_gen_9738_relaxed__1,5.2,1.9390719429665315
CrystalLLM-no-sg,formula_YH7Pd2Rh3_gen_10647_relaxed__1_relaxed.cif,0.00019538403,-0.8360406181267135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YH7Pd2Rh3_gen_10647_relaxed__1_relaxed.cif,-0.44242674,YH7Pd2Rh3_gen_10647_relaxed__1,2.75,0.82915619758885
CrystalLLM-no-sg,formula_TmZnCdPt_gen_8303_relaxed__1_relaxed.cif,-0.00029711425,-2.590648411321985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmZnCdPt_gen_8303_relaxed__1_relaxed.cif,-0.07452554,TmZnCdPt_gen_8303_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_YEr2Cd_gen_4551_relaxed__1_relaxed.cif,-0.0012050383,-0.4483661706638171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YEr2Cd_gen_4551_relaxed__1_relaxed.cif,-0.10303637,YEr2Cd_gen_4551_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_VB2W_gen_1777_relaxed__1_relaxed.cif,0.00047618896,-0.0856285931232153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VB2W_gen_1777_relaxed__1_relaxed.cif,-0.39972866,VB2W_gen_1777_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Y2ZnPd_gen_7296_relaxed__1_relaxed.cif,-0.00057660043,-0.2873710575678223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ZnPd_gen_7296_relaxed__1_relaxed.cif,-0.6329087,Y2ZnPd_gen_7296_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zr2Ga8Co_gen_10737_relaxed__1_relaxed.cif,-0.0006455071,-1.4718091327975185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Ga8Co_gen_10737_relaxed__1_relaxed.cif,-0.467132,Zr2Ga8Co_gen_10737_relaxed__1,8.363636363636363,4.205466729534683
CrystalLLM-no-sg,formula_YGaAg_gen_8179_relaxed__1_relaxed.cif,-0.00033561513,-7.32849404330008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YGaAg_gen_8179_relaxed__1_relaxed.cif,-0.5427362,YGaAg_gen_8179_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_YScGa3Au2_gen_4369_relaxed__1_relaxed.cif,-0.0004120618,-1.3542983691376789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YScGa3Au2_gen_4369_relaxed__1_relaxed.cif,-0.6594415,YScGa3Au2_gen_4369_relaxed__1,5.75,1.8540496217739157
CrystalLLM-no-sg,formula_YbSbRh_gen_4319_relaxed__1_relaxed.cif,-0.0014545843,-2.2174229245670976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbSbRh_gen_4319_relaxed__1_relaxed.cif,-0.9499023,YbSbRh_gen_4319_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_TlRh2Au_gen_4781_relaxed__1_relaxed.cif,-0.0013364702,-5.046879638575591e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlRh2Au_gen_4781_relaxed__1_relaxed.cif,0.02385801,TlRh2Au_gen_4781_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Zr2TlAg_gen_11300_relaxed__1_relaxed.cif,-4.1548163e-05,-4.674638587841209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2TlAg_gen_11300_relaxed__1_relaxed.cif,-0.09591607,Zr2TlAg_gen_11300_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZrGeMo_gen_4063_relaxed__1_relaxed.cif,0.00080347434,-1.160471095644642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrGeMo_gen_4063_relaxed__1_relaxed.cif,-0.42319077,ZrGeMo_gen_4063_relaxed__1,7.0,2.160246899469287
CrystalLLM-no-sg,formula_ZnCdSe2_gen_4586_relaxed__1_relaxed.cif,0.99968946,-0.289395132070077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCdSe2_gen_4586_relaxed__1_relaxed.cif,-0.6213968,ZnCdSe2_gen_4586_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_TmScZn2_gen_352_relaxed__1_relaxed.cif,-0.0012027472,-6.264820290852997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmScZn2_gen_352_relaxed__1_relaxed.cif,-0.3706509,TmScZn2_gen_352_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm6TlIn2_gen_3279_relaxed__1_relaxed.cif,0.00059629977,-1.5521420207281456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm6TlIn2_gen_3279_relaxed__1_relaxed.cif,-0.26739094,Tm6TlIn2_gen_3279_relaxed__1,4.8,2.4413111231467406
CrystalLLM-no-sg,formula_ZrScBeZn_gen_6244_relaxed__1_relaxed.cif,-9.728968e-05,-4.001005956783946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrScBeZn_gen_6244_relaxed__1_relaxed.cif,0.8992388,ZrScBeZn_gen_6244_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Zn3Ga3Pt2_gen_511_relaxed__1_relaxed.cif,0.00078995526,-0.8349500025305138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3Ga3Pt2_gen_511_relaxed__1_relaxed.cif,-0.39845544,Zn3Ga3Pt2_gen_511_relaxed__1,6.75,2.165063509461097
CrystalLLM-no-sg,formula_Y2Ti2Ge2C_gen_4712_relaxed__1_relaxed.cif,-0.00050147995,-5.822927345027865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ti2Ge2C_gen_4712_relaxed__1_relaxed.cif,-0.4682353,Y2Ti2Ge2C_gen_4712_relaxed__1,4.0,2.7774602993176543
CrystalLLM-no-sg,formula_Zn7Cd4Au9_gen_1790_relaxed__1_relaxed.cif,-0.0002532415,-0.4008206770759664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn7Cd4Au9_gen_1790_relaxed__1_relaxed.cif,-0.12845601,Zn7Cd4Au9_gen_1790_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_VCoReRu_gen_8490_relaxed__1_relaxed.cif,-0.0005142912,-3.376798974965349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VCoReRu_gen_8490_relaxed__1_relaxed.cif,-0.042052,VCoReRu_gen_8490_relaxed__1,3.25,0.4330127018922193
CrystalLLM-no-sg,formula_Zr4SnC2_gen_262_relaxed__1_relaxed.cif,2.361089e-05,-1.746291845628983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4SnC2_gen_262_relaxed__1_relaxed.cif,-0.30923846,Zr4SnC2_gen_262_relaxed__1,4.571428571428571,1.2936264483053452
CrystalLLM-no-sg,formula_Y2Ni_gen_8199_relaxed__1_relaxed.cif,-0.00047254562,-3.860773167355517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ni_gen_8199_relaxed__1_relaxed.cif,-0.28630933,Y2Ni_gen_8199_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_TmLu2Zn_gen_8659_relaxed__1_relaxed.cif,0.00011121109,-6.973129694721126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmLu2Zn_gen_8659_relaxed__1_relaxed.cif,-0.1732723,TmLu2Zn_gen_8659_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Zn2GaNi_gen_9380_relaxed__1_relaxed.cif,0.0004863441,-0.9791825974926937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2GaNi_gen_9380_relaxed__1_relaxed.cif,-0.16781598,Zn2GaNi_gen_9380_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Tm2TeP_gen_5488_relaxed__1_relaxed.cif,-0.0012054034,-3.190831066067715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2TeP_gen_5488_relaxed__1_relaxed.cif,-1.5053746,Tm2TeP_gen_5488_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Zr4BiC2_gen_7196_relaxed__1_relaxed.cif,-0.00036228448,-2.940189554031547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4BiC2_gen_7196_relaxed__1_relaxed.cif,0.118998796,Zr4BiC2_gen_7196_relaxed__1,3.6666666666666665,1.9720265943665387
CrystalLLM-no-sg,formula_VAg3Au5_gen_3424_relaxed__1_relaxed.cif,0.00028226152,-2.187218638355283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VAg3Au5_gen_3424_relaxed__1_relaxed.cif,-0.0057210177,VAg3Au5_gen_3424_relaxed__1,8.444444444444445,3.337034981706935
CrystalLLM-no-sg,formula_ZnHg2_gen_5134_relaxed__1_relaxed.cif,-0.0009258017,-0.6349851674738884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnHg2_gen_5134_relaxed__1_relaxed.cif,0.016046375,ZnHg2_gen_5134_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_YPPd_gen_4312_relaxed__1_relaxed.cif,0.00039259344,-1.5200061410004222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YPPd_gen_4312_relaxed__1_relaxed.cif,-1.2323182,YPPd_gen_4312_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Y3Zn10Ag_gen_1743_relaxed__1_relaxed.cif,-0.00035557896,-1.29811113682699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Zn10Ag_gen_1743_relaxed__1_relaxed.cif,-0.2657766,Y3Zn10Ag_gen_1743_relaxed__1,5.555555555555555,2.813108644704925
CrystalLLM-no-sg,formula_Tm4Cd11InAgHg2_gen_3798_relaxed__1_relaxed.cif,0.000525821,-1.288214816106614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4Cd11InAgHg2_gen_3798_relaxed__1_relaxed.cif,-0.52759045,Tm4Cd11InAgHg2_gen_3798_relaxed__1,6.5,3.2015621187164243
CrystalLLM-no-sg,formula_YbGaPt_gen_9220_relaxed__1_relaxed.cif,-0.00071020424,-1.597680192012849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbGaPt_gen_9220_relaxed__1_relaxed.cif,-0.627335,YbGaPt_gen_9220_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Yb6Bi2Pd_gen_4792_relaxed__1_relaxed.cif,-0.0017364025,-3.614223246845067e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb6Bi2Pd_gen_4792_relaxed__1_relaxed.cif,-0.7441578,Yb6Bi2Pd_gen_4792_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_YEr3Se4_gen_10804_relaxed__1_relaxed.cif,-0.0015543476,-0.8583359309155381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YEr3Se4_gen_10804_relaxed__1_relaxed.cif,-1.5220442,YEr3Se4_gen_10804_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_ZrFe2Ni3_gen_11359_relaxed__1_relaxed.cif,-0.0008042194,-1.728010619554723e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrFe2Ni3_gen_11359_relaxed__1_relaxed.cif,-0.2640386,ZrFe2Ni3_gen_11359_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_TlSnBi2_gen_7892_relaxed__1_relaxed.cif,0.0004617609,-0.93335247837355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSnBi2_gen_7892_relaxed__1_relaxed.cif,-0.017818496,TlSnBi2_gen_7892_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Tm2Pt_gen_291_relaxed__1_relaxed.cif,-0.0005751699,-0.2677115840911727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Pt_gen_291_relaxed__1_relaxed.cif,-0.9824256,Tm2Pt_gen_291_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_ZnAu2_gen_1809_relaxed__1_relaxed.cif,0.0005025938,-1.4620669885895063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAu2_gen_1809_relaxed__1_relaxed.cif,-0.062382244,ZnAu2_gen_1809_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tm2RuPt_gen_1092_relaxed__1_relaxed.cif,-0.00045392662,-6.778852990635164e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2RuPt_gen_1092_relaxed__1_relaxed.cif,-0.9300879,Tm2RuPt_gen_1092_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_WCl8_gen_5089_relaxed__1_relaxed.cif,1.0006106,-0.4721136038941115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_WCl8_gen_5089_relaxed__1_relaxed.cif,-1.0814854,WCl8_gen_5089_relaxed__1,1.375,0.9921567416492215
CrystalLLM-no-sg,formula_Zn2In2Cu_gen_6548_relaxed__1_relaxed.cif,-0.0015293658,-2.5387530229001185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2In2Cu_gen_6548_relaxed__1_relaxed.cif,0.31427234,Zn2In2Cu_gen_6548_relaxed__1,5.2,3.429285639896449
CrystalLLM-no-sg,formula_ZrTiIn2_gen_6020_relaxed__1_relaxed.cif,-0.0010721497,-2.7409487240699524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTiIn2_gen_6020_relaxed__1_relaxed.cif,-0.26668376,ZrTiIn2_gen_6020_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Tm2CuSi_gen_8122_relaxed__1_relaxed.cif,0.00022308901,-0.0567104724269927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2CuSi_gen_8122_relaxed__1_relaxed.cif,-0.58282876,Tm2CuSi_gen_8122_relaxed__1,4.5,2.5
CrystalLLM-no-sg,formula_YErIrRu_gen_5449_relaxed__1_relaxed.cif,-0.00025570765,-2.0288849853198534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YErIrRu_gen_5449_relaxed__1_relaxed.cif,-0.30754477,YErIrRu_gen_5449_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ZrBr2_gen_7034_relaxed__1_relaxed.cif,8.2977116e-05,-1.0099525589680114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrBr2_gen_7034_relaxed__1_relaxed.cif,-1.4218926,ZrBr2_gen_7034_relaxed__1,2.0,0.816496580927726
CrystalLLM-no-sg,formula_TmMgTl_gen_2965_relaxed__1_relaxed.cif,0.0003270395,-2.692010259643052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmMgTl_gen_2965_relaxed__1_relaxed.cif,0.3535147,TmMgTl_gen_2965_relaxed__1,7.25,0.4330127018922193
CrystalLLM-no-sg,formula_YGa2BOs2_gen_4786_relaxed__1_relaxed.cif,-0.0017684661,-8.988329627207072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YGa2BOs2_gen_4786_relaxed__1_relaxed.cif,0.3531948,YGa2BOs2_gen_4786_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_TlSiAu3_gen_5158_relaxed__1_relaxed.cif,0.0016498603,-0.7326948474791642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSiAu3_gen_5158_relaxed__1_relaxed.cif,-0.043674752,TlSiAu3_gen_5158_relaxed__1,5.2,4.1182520563948
CrystalLLM-no-sg,formula_Zn2I5_gen_1792_relaxed__1_relaxed.cif,0.9959804,-3.2718160217965817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2I5_gen_1792_relaxed__1_relaxed.cif,-0.4383972,Zn2I5_gen_1792_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_YTl2RhSe4_gen_3512_relaxed__1_relaxed.cif,0.00042701885,-0.958400261248932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTl2RhSe4_gen_3512_relaxed__1_relaxed.cif,-0.8769996,YTl2RhSe4_gen_3512_relaxed__1,4.75,0.82915619758885
CrystalLLM-no-sg,formula_Y5Sb_gen_1492_relaxed__1_relaxed.cif,-0.001164116,-1.400367725485156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Sb_gen_1492_relaxed__1_relaxed.cif,-0.34420407,Y5Sb_gen_1492_relaxed__1,4.25,2.48746859276655
CrystalLLM-no-sg,formula_Tm2Si3Pd4_gen_2578_relaxed__1_relaxed.cif,0.00054739416,-1.0763354173054571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Si3Pd4_gen_2578_relaxed__1_relaxed.cif,-0.9321557,Tm2Si3Pd4_gen_2578_relaxed__1,5.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_Yb6NiBi2_gen_7284_relaxed__1_relaxed.cif,-0.0017530546,-7.06745470731553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb6NiBi2_gen_7284_relaxed__1_relaxed.cif,-0.5933995,Yb6NiBi2_gen_7284_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_Zr3N_gen_7625_relaxed__1_relaxed.cif,-0.0009451993,-2.0900265200071075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3N_gen_7625_relaxed__1_relaxed.cif,-0.9170054,Zr3N_gen_7625_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_TlZn3F7_gen_3308_relaxed__1_relaxed.cif,0.9988183,-7.068049162225365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlZn3F7_gen_3308_relaxed__1_relaxed.cif,-2.4627347,TlZn3F7_gen_3308_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Y2MnNiO6_gen_40_relaxed__1_relaxed.cif,0.99963653,-1.6473783800142158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2MnNiO6_gen_40_relaxed__1_relaxed.cif,-2.663293,Y2MnNiO6_gen_40_relaxed__1,3.4,1.7435595774162693
CrystalLLM-no-sg,formula_YErPt2_gen_1582_relaxed__1_relaxed.cif,-0.0013584979,-0.6592400272113421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YErPt2_gen_1582_relaxed__1_relaxed.cif,-1.2511493,YErPt2_gen_1582_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_YbNiAs2_gen_972_relaxed__1_relaxed.cif,-0.0004324615,-4.022302413346793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbNiAs2_gen_972_relaxed__1_relaxed.cif,-0.8055892,YbNiAs2_gen_972_relaxed__1,6.0,3.4641016151377544
CrystalLLM-no-sg,formula_Y3Er2Mg_gen_11229_relaxed__1_relaxed.cif,-0.0017421544,-1.806822354815817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Er2Mg_gen_11229_relaxed__1_relaxed.cif,0.15629163,Y3Er2Mg_gen_11229_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_ZrCu2_gen_7540_relaxed__1_relaxed.cif,-3.0186027e-05,-3.816167894141144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrCu2_gen_7540_relaxed__1_relaxed.cif,-0.20613754,ZrCu2_gen_7540_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_YSbO_gen_9604_relaxed__1_relaxed.cif,1.0008388,-2.052151783025548e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YSbO_gen_9604_relaxed__1_relaxed.cif,-2.3791144,YSbO_gen_9604_relaxed__1,5.0,2.8284271247461903
CrystalLLM-no-sg,formula_Y2BeIr_gen_3785_relaxed__1_relaxed.cif,-0.00037219003,-1.0909460178135326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2BeIr_gen_3785_relaxed__1_relaxed.cif,-0.4940146,Y2BeIr_gen_3785_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Y2BRuN_gen_7659_relaxed__1_relaxed.cif,-0.0018749535,-3.150742573126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2BRuN_gen_7659_relaxed__1_relaxed.cif,-0.36049032,Y2BRuN_gen_7659_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Y6PbSe5_gen_2044_relaxed__1_relaxed.cif,-0.00133425,-6.205996948118959e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6PbSe5_gen_2044_relaxed__1_relaxed.cif,-1.0869653,Y6PbSe5_gen_2044_relaxed__1,2.8,1.833030277982336
CrystalLLM-no-sg,formula_ZnCuAg2Hg3F11_gen_7891_relaxed__1_relaxed.cif,1.0007102,-0.1668494997143812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCuAg2Hg3F11_gen_7891_relaxed__1_relaxed.cif,-1.7979454,ZnCuAg2Hg3F11_gen_7891_relaxed__1,2.7058823529411766,1.5629800300689909
CrystalLLM-no-sg,formula_Tm(PRu)2_gen_719_relaxed__1_relaxed.cif,0.00019194558,-5.586954562300092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm(PRu)2_gen_719_relaxed__1_relaxed.cif,-0.7569225,Tm(PRu)2_gen_719_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Y2MgNi9_gen_1716_relaxed__1_relaxed.cif,-0.0003408827,-2.050129231140981e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2MgNi9_gen_1716_relaxed__1_relaxed.cif,-0.2707122,Y2MgNi9_gen_1716_relaxed__1,11.0,1.0
CrystalLLM-no-sg,formula_Y(CdNi2)4_gen_11919_relaxed__1_relaxed.cif,-0.00019048154,-3.549246761295443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y(CdNi2)4_gen_11919_relaxed__1_relaxed.cif,0.44126907,Y(CdNi2)4_gen_11919_relaxed__1,4.7368421052631575,3.2255901991672764
CrystalLLM-no-sg,formula_Y(BRu)2_gen_2999_relaxed__1_relaxed.cif,-0.0010930896,-2.322311618365999e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y(BRu)2_gen_2999_relaxed__1_relaxed.cif,-0.60677063,Y(BRu)2_gen_2999_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_YbPb_gen_4411_relaxed__1_relaxed.cif,-0.00026610866,-7.132741367489567e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbPb_gen_4411_relaxed__1_relaxed.cif,-0.5427466,YbPb_gen_4411_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ZrZn5_gen_4403_relaxed__1_relaxed.cif,-0.0015978515,-1.195388509303314e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrZn5_gen_4403_relaxed__1_relaxed.cif,-0.22909567,ZrZn5_gen_4403_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Yb(CuSi)2_gen_9454_relaxed__1_relaxed.cif,-0.00012078881,-2.8721521433791897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb(CuSi)2_gen_9454_relaxed__1_relaxed.cif,-0.24221244,Yb(CuSi)2_gen_9454_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_V2GaCo_gen_4470_relaxed__1_relaxed.cif,-0.0005665831,-4.613676890839565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2GaCo_gen_4470_relaxed__1_relaxed.cif,-0.21847664,V2GaCo_gen_4470_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Tm2Ni3P4Rh_gen_6948_relaxed__1_relaxed.cif,-0.000868652,-0.0971161494450975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Ni3P4Rh_gen_6948_relaxed__1_relaxed.cif,-1.0265745,Tm2Ni3P4Rh_gen_6948_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_YMgAlIn_gen_9890_relaxed__1_relaxed.cif,-0.00020693615,-2.8282339971444435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMgAlIn_gen_9890_relaxed__1_relaxed.cif,0.11815259,YMgAlIn_gen_9890_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Tm3Mg6Zr_gen_11965_relaxed__1_relaxed.cif,0.00050136447,-2.5416690055452524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Mg6Zr_gen_11965_relaxed__1_relaxed.cif,0.32183415,Tm3Mg6Zr_gen_11965_relaxed__1,5.076923076923077,0.9970370305242863
CrystalLLM-no-sg,formula_Tm13Ru2Pt5_gen_6260_relaxed__1_relaxed.cif,-0.00081716105,-7.8906054428168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm13Ru2Pt5_gen_6260_relaxed__1_relaxed.cif,-0.77565455,Tm13Ru2Pt5_gen_6260_relaxed__1,6.857142857142857,1.2453996981544782
CrystalLLM-no-sg,formula_Y2Ru2Pb3_gen_7917_relaxed__1_relaxed.cif,1.7303973e-05,-1.5189641727833112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ru2Pb3_gen_7917_relaxed__1_relaxed.cif,-0.08783094,Y2Ru2Pb3_gen_7917_relaxed__1,9.0,3.3166247903554
CrystalLLM-no-sg,formula_Y4Lu2Te9_gen_9330_relaxed__1_relaxed.cif,1.0011021,-1.1282182590878271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Lu2Te9_gen_9330_relaxed__1_relaxed.cif,-1.5234649,Y4Lu2Te9_gen_9330_relaxed__1,4.538461538461538,2.5605103041681905
CrystalLLM-no-sg,formula_Y2ErCd_gen_9937_relaxed__1_relaxed.cif,-0.0013216957,-7.28989109048159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ErCd_gen_9937_relaxed__1_relaxed.cif,-0.17669003,Y2ErCd_gen_9937_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Y4Te4I5Br3_gen_11915_relaxed__1_relaxed.cif,1.0010914,-1.5892708800215292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Te4I5Br3_gen_11915_relaxed__1_relaxed.cif,-1.669219,Y4Te4I5Br3_gen_11915_relaxed__1,3.1666666666666665,1.2801909579781015
CrystalLLM-no-sg,formula_ZnSb2_gen_624_relaxed__1_relaxed.cif,-0.00022136047,-1.5255067938529745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnSb2_gen_624_relaxed__1_relaxed.cif,-0.04935412,ZnSb2_gen_624_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_TmCu3_gen_6536_relaxed__1_relaxed.cif,-0.0001552701,-1.1506045231541415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmCu3_gen_6536_relaxed__1_relaxed.cif,-0.2441126,TmCu3_gen_6536_relaxed__1,7.5,2.598076211353316
CrystalLLM-no-sg,formula_Zr4CdHg_gen_8256_relaxed__1_relaxed.cif,-0.00012047961,-6.884353670949147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4CdHg_gen_8256_relaxed__1_relaxed.cif,-0.081559956,Zr4CdHg_gen_8256_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Zr2NiH2_gen_3372_relaxed__1_relaxed.cif,-0.0011706203,-3.0826742997294145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2NiH2_gen_3372_relaxed__1_relaxed.cif,-0.48523504,Zr2NiH2_gen_3372_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_ZnCu5_gen_5343_relaxed__1_relaxed.cif,-0.00086469203,-5.8657293926175945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu5_gen_5343_relaxed__1_relaxed.cif,-0.028293848,ZnCu5_gen_5343_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TlZnBr3_gen_9532_relaxed__1_relaxed.cif,0.99673367,-2.058984745048064e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlZnBr3_gen_9532_relaxed__1_relaxed.cif,-1.1486564,TlZnBr3_gen_9532_relaxed__1,2.2,1.1661903789690602
CrystalLLM-no-sg,formula_ZrAg2_gen_1664_relaxed__1_relaxed.cif,0.0010251999,-0.4443893082463802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrAg2_gen_1664_relaxed__1_relaxed.cif,-0.11002052,ZrAg2_gen_1664_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_ZrAlCu2_gen_8646_relaxed__1_relaxed.cif,0.0005251989,-0.8937518089086932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrAlCu2_gen_8646_relaxed__1_relaxed.cif,-0.3546393,ZrAlCu2_gen_8646_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Tm6OsPb2_gen_2468_relaxed__1_relaxed.cif,-1.2867153e-05,-1.8712143426528864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm6OsPb2_gen_2468_relaxed__1_relaxed.cif,-0.38996536,Tm6OsPb2_gen_2468_relaxed__1,3.25,2.7726341266023544
CrystalLLM-no-sg,formula_Y3Ga4GeOs_gen_8142_relaxed__1_relaxed.cif,-0.0010972358,-1.7260057010283976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Ga4GeOs_gen_8142_relaxed__1_relaxed.cif,-0.96244645,Y3Ga4GeOs_gen_8142_relaxed__1,4.0,2.0548046676563256
CrystalLLM-no-sg,formula_TlPd7Pb5_gen_4587_relaxed__1_relaxed.cif,-0.00065054744,-0.8765192234727993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlPd7Pb5_gen_4587_relaxed__1_relaxed.cif,-0.24242388,TlPd7Pb5_gen_4587_relaxed__1,8.0,3.3466401061363023
CrystalLLM-no-sg,formula_Tm3Co2Ge7_gen_8666_relaxed__1_relaxed.cif,0.00040177256,-1.3921998940070237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Co2Ge7_gen_8666_relaxed__1_relaxed.cif,-0.5186963,Tm3Co2Ge7_gen_8666_relaxed__1,3.5454545454545454,1.1570838237598051
CrystalLLM-no-sg,formula_ZrNO_gen_7582_relaxed__1_relaxed.cif,0.99815285,-3.1673702443321736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrNO_gen_7582_relaxed__1_relaxed.cif,-2.3729138,ZrNO_gen_7582_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_Y11Co4Pb_gen_10070_relaxed__1_relaxed.cif,-0.0010144785,-2.7047778757277694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y11Co4Pb_gen_10070_relaxed__1_relaxed.cif,0.21221745,Y11Co4Pb_gen_10070_relaxed__1,2.380952380952381,1.8381199110113127
CrystalLLM-no-sg,formula_ZnPt5_gen_5472_relaxed__1_relaxed.cif,-0.00060595945,-4.7582011149424304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnPt5_gen_5472_relaxed__1_relaxed.cif,-0.18608664,ZnPt5_gen_5472_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_VZnO2_gen_1757_relaxed__1_relaxed.cif,0.34378856,-1.0357158190227538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VZnO2_gen_1757_relaxed__1_relaxed.cif,-1.8242893,VZnO2_gen_1757_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Y5Si3_gen_2046_relaxed__1_relaxed.cif,-0.00036413223,-1.5441372871599016e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Si3_gen_2046_relaxed__1_relaxed.cif,-0.69459295,Y5Si3_gen_2046_relaxed__1,5.75,2.165063509461097
CrystalLLM-no-sg,formula_YTlCd2_gen_7245_relaxed__1_relaxed.cif,-0.0023142062,-1.0741010210636193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTlCd2_gen_7245_relaxed__1_relaxed.cif,-0.2270312,YTlCd2_gen_7245_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Zr2IrI_gen_6438_relaxed__1_relaxed.cif,-0.0010352731,-2.3677885090950714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2IrI_gen_6438_relaxed__1_relaxed.cif,-0.85244906,Zr2IrI_gen_6438_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_WO3_gen_11126_relaxed__1_relaxed.cif,-0.0009869859,-2.778113157215069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_WO3_gen_11126_relaxed__1_relaxed.cif,-2.1392457,WO3_gen_11126_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Zr2ScAgC_gen_7081_relaxed__1_relaxed.cif,-0.000804916,-0.7504247996751544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2ScAgC_gen_7081_relaxed__1_relaxed.cif,-0.458992,Zr2ScAgC_gen_7081_relaxed__1,3.5,1.118033988749895
CrystalLLM-no-sg,formula_Y2TmAlTl_gen_3410_relaxed__1_relaxed.cif,0.00073383003,-0.9343372613166324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2TmAlTl_gen_3410_relaxed__1_relaxed.cif,-0.3402176,Y2TmAlTl_gen_3410_relaxed__1,5.2,2.4000000000000004
CrystalLLM-no-sg,formula_Y5Sc4In_gen_4521_relaxed__1_relaxed.cif,-0.000621777,-1.4054244102295714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Sc4In_gen_4521_relaxed__1_relaxed.cif,-0.0828763,Y5Sc4In_gen_4521_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_TmCd2In4Ag_gen_5006_relaxed__1_relaxed.cif,-0.0013392828,-1.4033584172393516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmCd2In4Ag_gen_5006_relaxed__1_relaxed.cif,-0.08735215,TmCd2In4Ag_gen_5006_relaxed__1,5.6,2.9393876913398134
CrystalLLM-no-sg,formula_Zn2F5_gen_4478_relaxed__1_relaxed.cif,1.0023084,-2.0950922825036443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2F5_gen_4478_relaxed__1_relaxed.cif,-2.6418753,Zn2F5_gen_4478_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tm3CuRu_gen_9678_relaxed__1_relaxed.cif,0.00023335963,-2.0442453419737423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3CuRu_gen_9678_relaxed__1_relaxed.cif,-0.28626272,Tm3CuRu_gen_9678_relaxed__1,4.0,2.5298221281347035
CrystalLLM-no-sg,formula_Tm(TlSe)5_gen_1125_relaxed__1_relaxed.cif,1.0001811,-0.7008668133752628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm(TlSe)5_gen_1125_relaxed__1_relaxed.cif,-0.87000036,Tm(TlSe)5_gen_1125_relaxed__1,2.8181818181818183,1.4024771473219555
CrystalLLM-no-sg,formula_TlZnS_gen_2156_relaxed__1_relaxed.cif,0.9990246,-3.8809063331954254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlZnS_gen_2156_relaxed__1_relaxed.cif,-0.6616452,TlZnS_gen_2156_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Zn9Ga5_gen_11250_relaxed__1_relaxed.cif,-0.00023707375,-1.1601723438433256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn9Ga5_gen_11250_relaxed__1_relaxed.cif,0.025908023,Zn9Ga5_gen_11250_relaxed__1,5.777777777777778,1.030402055055078
CrystalLLM-no-sg,formula_Y2CuPb_gen_4473_relaxed__1_relaxed.cif,-0.0009608194,-0.2827756808693576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2CuPb_gen_4473_relaxed__1_relaxed.cif,-0.42871463,Y2CuPb_gen_4473_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Zn6Hg_gen_816_relaxed__1_relaxed.cif,-0.0014832728,-1.853337588054588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn6Hg_gen_816_relaxed__1_relaxed.cif,0.063543215,Zn6Hg_gen_816_relaxed__1,3.4285714285714284,3.499271061118826
CrystalLLM-no-sg,formula_ZnIr5_gen_11981_relaxed__1_relaxed.cif,-6.8210065e-05,-3.0141761044219377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnIr5_gen_11981_relaxed__1_relaxed.cif,0.068722695,ZnIr5_gen_11981_relaxed__1,9.0,2.23606797749979
CrystalLLM-no-sg,formula_YInPt2_gen_6755_relaxed__1_relaxed.cif,-0.0001260452,-0.5111109317222912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YInPt2_gen_6755_relaxed__1_relaxed.cif,-0.8909322,YInPt2_gen_6755_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_TlRh4Pb_gen_10990_relaxed__1_relaxed.cif,-0.0010583624,-2.355469271601516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlRh4Pb_gen_10990_relaxed__1_relaxed.cif,0.09389889,TlRh4Pb_gen_10990_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zr2ScTiN4_gen_1864_relaxed__1_relaxed.cif,-0.0011222959,-7.561993139637198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2ScTiN4_gen_1864_relaxed__1_relaxed.cif,-1.4750134,Zr2ScTiN4_gen_1864_relaxed__1,2.75,0.9682458365518543
CrystalLLM-no-sg,formula_Zn2In5GaAs8H_gen_9987_relaxed__1_relaxed.cif,-0.0026191473,-20.870233599615776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2In5GaAs8H_gen_9987_relaxed__1_relaxed.cif,0.24080798,Zn2In5GaAs8H_gen_9987_relaxed__1,2.2222222222222223,2.096440251568134
CrystalLLM-no-sg,formula_ZrCl_gen_4504_relaxed__1_relaxed.cif,-0.004177429,-2.39242913498859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrCl_gen_4504_relaxed__1_relaxed.cif,-1.5697869,ZrCl_gen_4504_relaxed__1,3.5714285714285716,2.2587697572631282
CrystalLLM-no-sg,formula_Y2Zr2SiGeC_gen_6076_relaxed__1_relaxed.cif,0.00050808117,-4.141460254013934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Zr2SiGeC_gen_6076_relaxed__1_relaxed.cif,-0.051029503,Y2Zr2SiGeC_gen_6076_relaxed__1,5.555555555555555,1.7708197167232473
CrystalLLM-no-sg,formula_Zn7Cu4Ir3_gen_5173_relaxed__1_relaxed.cif,-0.0014436655,-1.7377445898220087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn7Cu4Ir3_gen_5173_relaxed__1_relaxed.cif,-0.19672957,Zn7Cu4Ir3_gen_5173_relaxed__1,4.909090909090909,3.175318035740542
CrystalLLM-no-sg,formula_Zn10Ga9_gen_2847_relaxed__1_relaxed.cif,-0.00049315393,-0.5686325372737233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn10Ga9_gen_2847_relaxed__1_relaxed.cif,0.0141965,Zn10Ga9_gen_2847_relaxed__1,10.285714285714286,0.6998542122237653
CrystalLLM-no-sg,formula_Tm2PbF8_gen_763_relaxed__1_relaxed.cif,0.87038434,-0.5248894683261172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2PbF8_gen_763_relaxed__1_relaxed.cif,-3.95216,Tm2PbF8_gen_763_relaxed__1,2.727272727272727,2.04898684901539
CrystalLLM-no-sg,formula_Y6TmMg_gen_1242_relaxed__1_relaxed.cif,-0.001460284,-0.039306589715444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6TmMg_gen_1242_relaxed__1_relaxed.cif,0.0063587874,Y6TmMg_gen_1242_relaxed__1,9.0,1.224744871391589
CrystalLLM-no-sg,formula_VZn2Ni2Rh_gen_5714_relaxed__1_relaxed.cif,0.00072738156,-4.1179049751200285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VZn2Ni2Rh_gen_5714_relaxed__1_relaxed.cif,0.42072484,VZn2Ni2Rh_gen_5714_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-no-sg,formula_Zr2ScH8_gen_4737_relaxed__1_relaxed.cif,-0.0007234067,-7.338827454099296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2ScH8_gen_4737_relaxed__1_relaxed.cif,-0.6752336,Zr2ScH8_gen_4737_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_YZrTa2Ru_gen_645_relaxed__1_relaxed.cif,-0.0008765757,-2.613950720899661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YZrTa2Ru_gen_645_relaxed__1_relaxed.cif,0.3186537,YZrTa2Ru_gen_645_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_ZnCrH5_gen_1933_relaxed__1_relaxed.cif,-0.0037698522,-0.8618298700825475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCrH5_gen_1933_relaxed__1_relaxed.cif,-0.07297557,ZnCrH5_gen_1933_relaxed__1,3.4285714285714284,1.7612611437054218
CrystalLLM-no-sg,formula_Yb3CuPd2_gen_5345_relaxed__1_relaxed.cif,-0.0003670007,-0.311237212104083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb3CuPd2_gen_5345_relaxed__1_relaxed.cif,-0.44116336,Yb3CuPd2_gen_5345_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Y3Ho2Tl5_gen_6428_relaxed__1_relaxed.cif,-0.0002462715,-1.8375558800712888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Ho2Tl5_gen_6428_relaxed__1_relaxed.cif,-0.052215457,Y3Ho2Tl5_gen_6428_relaxed__1,4.0,3.082207001484488
CrystalLLM-no-sg,formula_TlSn(PbCl4)2_gen_11202_relaxed__1_relaxed.cif,1.0007905,-5.050236643379993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSn(PbCl4)2_gen_11202_relaxed__1_relaxed.cif,-1.3865896,TlSn(PbCl4)2_gen_11202_relaxed__1,1.6666666666666667,1.545603082582617
CrystalLLM-no-sg,formula_Zn4Rh_gen_4609_relaxed__1_relaxed.cif,-0.0007244572,-1.9284269932342266e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn4Rh_gen_4609_relaxed__1_relaxed.cif,-0.40094137,Zn4Rh_gen_4609_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_V3GaN_gen_2383_relaxed__1_relaxed.cif,-0.00040104985,-11.82538699669974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V3GaN_gen_2383_relaxed__1_relaxed.cif,-0.18629259,V3GaN_gen_2383_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Tm4Te3_gen_8635_relaxed__1_relaxed.cif,0.00036552176,-2.04043987469797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4Te3_gen_8635_relaxed__1_relaxed.cif,-0.9274316,Tm4Te3_gen_8635_relaxed__1,3.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Zr5Ru3_gen_9993_relaxed__1_relaxed.cif,0.00035135075,-5.3287268670542216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Ru3_gen_9993_relaxed__1_relaxed.cif,-0.5042087,Zr5Ru3_gen_9993_relaxed__1,7.5,2.3979157616563596
CrystalLLM-no-sg,formula_Tm4CoAsBr2_gen_6915_relaxed__1_relaxed.cif,-0.0012027621,-0.3508679543745427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4CoAsBr2_gen_6915_relaxed__1_relaxed.cif,-1.2636201,Tm4CoAsBr2_gen_6915_relaxed__1,3.875,1.8328597873268975
CrystalLLM-no-sg,formula_Zr3ZnIn3_gen_5956_relaxed__1_relaxed.cif,-0.0012328401,-0.7569088955895439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3ZnIn3_gen_5956_relaxed__1_relaxed.cif,0.04268433,Zr3ZnIn3_gen_5956_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZnGa13Rh5Pb_gen_5560_relaxed__1_relaxed.cif,-0.00089827925,-3.809482883107655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnGa13Rh5Pb_gen_5560_relaxed__1_relaxed.cif,0.30825907,ZnGa13Rh5Pb_gen_5560_relaxed__1,8.88888888888889,1.9116278371205837
CrystalLLM-no-sg,formula_Zn2Pb_gen_4147_relaxed__1_relaxed.cif,-0.001890406,-0.4911434356998447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Pb_gen_4147_relaxed__1_relaxed.cif,0.03370349,Zn2Pb_gen_4147_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Tm4As2Pb_gen_3995_relaxed__1_relaxed.cif,-0.00036360323,-2.376754780581197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4As2Pb_gen_3995_relaxed__1_relaxed.cif,-0.7708229,Tm4As2Pb_gen_3995_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Y2Tl3BiTe6_gen_2560_relaxed__1_relaxed.cif,-0.0009119995,-1.2400797280111318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Tl3BiTe6_gen_2560_relaxed__1_relaxed.cif,-0.70092845,Y2Tl3BiTe6_gen_2560_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_YGaI4_gen_9715_relaxed__1_relaxed.cif,1.0000728,-9.634527425160745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YGaI4_gen_9715_relaxed__1_relaxed.cif,-1.289242,YGaI4_gen_9715_relaxed__1,3.6666666666666665,1.699673171197595
CrystalLLM-no-sg,formula_YTiIr2_gen_8599_relaxed__1_relaxed.cif,-0.00075212866,-8.245243557821622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTiIr2_gen_8599_relaxed__1_relaxed.cif,-0.9036946,YTiIr2_gen_8599_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Tm3Al2In_gen_5585_relaxed__1_relaxed.cif,0.00016275048,-1.980413134038504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Al2In_gen_5585_relaxed__1_relaxed.cif,-0.3034894,Tm3Al2In_gen_5585_relaxed__1,4.666666666666667,3.34995854037363
CrystalLLM-no-sg,formula_YTm2CdSb4_gen_5982_relaxed__1_relaxed.cif,-0.0018646419,-2.383525205001507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTm2CdSb4_gen_5982_relaxed__1_relaxed.cif,-0.93462133,YTm2CdSb4_gen_5982_relaxed__1,4.5,1.118033988749895
CrystalLLM-no-sg,formula_Y4TmMg5_gen_5868_relaxed__1_relaxed.cif,-0.0005490519,-1.3007099601668174e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4TmMg5_gen_5868_relaxed__1_relaxed.cif,-0.06527652,Y4TmMg5_gen_5868_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zn2SnGeO6_gen_7800_relaxed__1_relaxed.cif,0.9981327,-2.181069116294756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2SnGeO6_gen_7800_relaxed__1_relaxed.cif,-1.9378849,Zn2SnGeO6_gen_7800_relaxed__1,2.4,1.2806248474865698
CrystalLLM-no-sg,formula_Zn2CuAu_gen_10854_relaxed__1_relaxed.cif,-0.00037673116,-0.8715124089244362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2CuAu_gen_10854_relaxed__1_relaxed.cif,-0.13644993,Zn2CuAu_gen_10854_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_V3Ag6O11_gen_1357_relaxed__1_relaxed.cif,-0.007778853,-7.185880885542287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V3Ag6O11_gen_1357_relaxed__1_relaxed.cif,-1.1701306,V3Ag6O11_gen_1357_relaxed__1,3.4285714285714284,1.049781318335648
CrystalLLM-no-sg,formula_Zn3Pd_gen_10183_relaxed__1_relaxed.cif,4.5903027e-05,-0.5854749226202409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3Pd_gen_10183_relaxed__1_relaxed.cif,-0.34559515,Zn3Pd_gen_10183_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZrPPd_gen_6101_relaxed__1_relaxed.cif,-0.000103693455,-1.063741618784123e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrPPd_gen_6101_relaxed__1_relaxed.cif,-1.111946,ZrPPd_gen_6101_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Zr4Se3Br13_gen_2933_relaxed__1_relaxed.cif,0.9997859,-0.327503324674028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4Se3Br13_gen_2933_relaxed__1_relaxed.cif,-1.7314094,Zr4Se3Br13_gen_2933_relaxed__1,2.3529411764705883,1.280678885710426
CrystalLLM-no-sg,formula_Y6(SnPt)5_gen_2736_relaxed__1_relaxed.cif,0.00012512133,-2.1914418483266536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6(SnPt)5_gen_2736_relaxed__1_relaxed.cif,-0.9740958,Y6(SnPt)5_gen_2736_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_TmCd2Hg5_gen_4360_relaxed__1_relaxed.cif,-0.0012141317,-0.1966382299921676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmCd2Hg5_gen_4360_relaxed__1_relaxed.cif,-0.25385046,TmCd2Hg5_gen_4360_relaxed__1,9.0,2.23606797749979
CrystalLLM-no-sg,formula_Yb2ZnH6_gen_4320_relaxed__1_relaxed.cif,-0.0009882376,-20.214262374787875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb2ZnH6_gen_4320_relaxed__1_relaxed.cif,-0.5566095,Yb2ZnH6_gen_4320_relaxed__1,4.222222222222222,2.298684540619689
CrystalLLM-no-sg,formula_ZrTi(NbN2)2_gen_4109_relaxed__1_relaxed.cif,0.00020415336,-16.38911898696129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTi(NbN2)2_gen_4109_relaxed__1_relaxed.cif,-0.3849166,ZrTi(NbN2)2_gen_4109_relaxed__1,2.5,1.224744871391589
CrystalLLM-no-sg,formula_YbRhPb2_gen_8207_relaxed__1_relaxed.cif,-0.00013296306,-1.9328519271998084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbRhPb2_gen_8207_relaxed__1_relaxed.cif,-0.33035472,YbRhPb2_gen_8207_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Y2ScCdN_gen_1442_relaxed__1_relaxed.cif,-0.0014458932,-0.8953457460749426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ScCdN_gen_1442_relaxed__1_relaxed.cif,-0.8276422,Y2ScCdN_gen_1442_relaxed__1,7.2,2.9933259094191533
CrystalLLM-no-sg,formula_Y3(InSe3)2_gen_4768_relaxed__1_relaxed.cif,0.9981936,-2.9068547711911403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3(InSe3)2_gen_4768_relaxed__1_relaxed.cif,-1.3320657,Y3(InSe3)2_gen_4768_relaxed__1,5.454545454545454,0.49792959773196915
CrystalLLM-no-sg,formula_ZrPbO3_gen_5221_relaxed__1_relaxed.cif,0.9979582,-2.008961818011847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrPbO3_gen_5221_relaxed__1_relaxed.cif,-2.8561344,ZrPbO3_gen_5221_relaxed__1,1.8,1.16619037896906
CrystalLLM-no-sg,formula_ZnGeBi6_gen_9277_relaxed__1_relaxed.cif,6.6012144e-05,-1.2107637927676762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnGeBi6_gen_9277_relaxed__1_relaxed.cif,0.050574183,ZnGeBi6_gen_9277_relaxed__1,3.4285714285714284,1.5907898179514348
CrystalLLM-no-sg,formula_Y2Pd2Pb_gen_10525_relaxed__1_relaxed.cif,0.0003498718,-1.1232884363532824e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Pd2Pb_gen_10525_relaxed__1_relaxed.cif,-0.83113897,Y2Pd2Pb_gen_10525_relaxed__1,6.0,1.0954451150103321
CrystalLLM-no-sg,formula_Zr2Si2Rh_gen_8588_relaxed__1_relaxed.cif,0.0005810261,-4.313131683785115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Si2Rh_gen_8588_relaxed__1_relaxed.cif,-0.5800829,Zr2Si2Rh_gen_8588_relaxed__1,4.4,3.1368774282716245
CrystalLLM-no-sg,formula_TlPtBr3_gen_7690_relaxed__1_relaxed.cif,0.9965316,-0.780473042312564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlPtBr3_gen_7690_relaxed__1_relaxed.cif,-0.81537426,TlPtBr3_gen_7690_relaxed__1,3.0,2.280350850198276
CrystalLLM-no-sg,formula_Zn2RhAu3_gen_7492_relaxed__1_relaxed.cif,-0.0006863214,-0.6084722303325414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2RhAu3_gen_7492_relaxed__1_relaxed.cif,-0.21649477,Zn2RhAu3_gen_7492_relaxed__1,9.666666666666666,1.5986105077709065
CrystalLLM-no-sg,formula_VAs_gen_10955_relaxed__1_relaxed.cif,-0.0007118955,-1.8428690897750829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VAs_gen_10955_relaxed__1_relaxed.cif,-0.49796325,VAs_gen_10955_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Y5Se(IO2)2_gen_2943_relaxed__1_relaxed.cif,-0.000421077,-1.486523373703111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Se(IO2)2_gen_2943_relaxed__1_relaxed.cif,-2.9171388,Y5Se(IO2)2_gen_2943_relaxed__1,3.5,1.118033988749895
CrystalLLM-no-sg,formula_VHg2WO8_gen_2087_relaxed__1_relaxed.cif,0.996577,-1.3781386554214614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VHg2WO8_gen_2087_relaxed__1_relaxed.cif,-1.2287194,VHg2WO8_gen_2087_relaxed__1,1.5833333333333333,0.6400954789890506
CrystalLLM-no-sg,formula_V3ReMo4_gen_707_relaxed__1_relaxed.cif,-0.00063574687,-5.525554100618956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V3ReMo4_gen_707_relaxed__1_relaxed.cif,0.08783713,V3ReMo4_gen_707_relaxed__1,5.5,1.224744871391589
CrystalLLM-no-sg,formula_Y3(ScGe)4_gen_4146_relaxed__1_relaxed.cif,-0.0008982122,1.4514325122715833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3(ScGe)4_gen_4146_relaxed__1_relaxed.cif,-0.7897811,Y3(ScGe)4_gen_4146_relaxed__1,5.2,3.4292856398964493
CrystalLLM-no-sg,formula_W2Se3O7_gen_4584_relaxed__1_relaxed.cif,0.99836206,-7.358718364372512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_W2Se3O7_gen_4584_relaxed__1_relaxed.cif,-0.5089729,W2Se3O7_gen_4584_relaxed__1,2.3333333333333335,2.2484562605386733
CrystalLLM-no-sg,formula_ZnRu2_gen_11880_relaxed__1_relaxed.cif,-0.0001784265,6.299029218003501e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnRu2_gen_11880_relaxed__1_relaxed.cif,0.0057905912,ZnRu2_gen_11880_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZnInF6_gen_9816_relaxed__1_relaxed.cif,1.0022466,-1.040518588390863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnInF6_gen_9816_relaxed__1_relaxed.cif,-2.5424786,ZnInF6_gen_9816_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Y2CuRh_gen_1363_relaxed__1_relaxed.cif,-0.00012270734,-1.0340654004219576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2CuRh_gen_1363_relaxed__1_relaxed.cif,-0.5709776,Y2CuRh_gen_1363_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Zr11TiH8_gen_6723_relaxed__1_relaxed.cif,-0.0004471019,-3.05144492494362e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr11TiH8_gen_6723_relaxed__1_relaxed.cif,-0.4500089,Zr11TiH8_gen_6723_relaxed__1,4.588235294117647,1.4974025954538654
CrystalLLM-no-sg,formula_Y2SnRu_gen_6347_relaxed__1_relaxed.cif,-4.261732e-05,-3.2794765326925885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2SnRu_gen_6347_relaxed__1_relaxed.cif,-0.4056633,Y2SnRu_gen_6347_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Y2InCu2_gen_9250_relaxed__1_relaxed.cif,0.00011768937,-1.235240240235905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2InCu2_gen_9250_relaxed__1_relaxed.cif,-0.39136553,Y2InCu2_gen_9250_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Y3HoEr2Mg_gen_1949_relaxed__1_relaxed.cif,-0.001009997,-2.404070295928644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3HoEr2Mg_gen_1949_relaxed__1_relaxed.cif,0.9229673,Y3HoEr2Mg_gen_1949_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Zr5Ti_gen_6989_relaxed__1_relaxed.cif,0.00046382472,-1.2120613400649057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Ti_gen_6989_relaxed__1_relaxed.cif,0.01434347,Zr5Ti_gen_6989_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Zn2InGa2_gen_3721_relaxed__1_relaxed.cif,-0.0013784394,-0.6446477798805582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2InGa2_gen_3721_relaxed__1_relaxed.cif,0.0349236,Zn2InGa2_gen_3721_relaxed__1,6.8,2.4
CrystalLLM-no-sg,formula_Zr3ScRu_gen_7639_relaxed__1_relaxed.cif,0.00013127923,-2.560985928997937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3ScRu_gen_7639_relaxed__1_relaxed.cif,-0.17300695,Zr3ScRu_gen_7639_relaxed__1,5.2,4.1182520563948
CrystalLLM-no-sg,formula_Tm(Re2Si)2_gen_2050_relaxed__1_relaxed.cif,-0.0006740205,-2.3093662433584816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm(Re2Si)2_gen_2050_relaxed__1_relaxed.cif,0.13447201,Tm(Re2Si)2_gen_2050_relaxed__1,2.4,0.4898979485566356
CrystalLLM-no-sg,formula_Tm6SiP3S2_gen_2827_relaxed__1_relaxed.cif,0.9998375,-0.0471020462431391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm6SiP3S2_gen_2827_relaxed__1_relaxed.cif,-1.8670452,Tm6SiP3S2_gen_2827_relaxed__1,4.166666666666667,1.7716909687891083
CrystalLLM-no-sg,formula_ZnOsRh2_gen_7733_relaxed__1_relaxed.cif,-0.0012264624,-3.670527835611232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnOsRh2_gen_7733_relaxed__1_relaxed.cif,0.25328493,ZnOsRh2_gen_7733_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_ZnCdAsH_gen_5377_relaxed__1_relaxed.cif,-0.00047612563,-6.633257980805961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCdAsH_gen_5377_relaxed__1_relaxed.cif,-0.046459123,ZnCdAsH_gen_5377_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_YMg2Sc_gen_11759_relaxed__1_relaxed.cif,-0.00074352324,-1.850455744651774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMg2Sc_gen_11759_relaxed__1_relaxed.cif,-0.047419682,YMg2Sc_gen_11759_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TmAu3_gen_5512_relaxed__1_relaxed.cif,5.556643e-05,-0.2639204101026403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmAu3_gen_5512_relaxed__1_relaxed.cif,-0.7192944,TmAu3_gen_5512_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tm4Tl5Ni2_gen_755_relaxed__1_relaxed.cif,-0.0011512674,-0.4674627863743506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4Tl5Ni2_gen_755_relaxed__1_relaxed.cif,-0.27720276,Tm4Tl5Ni2_gen_755_relaxed__1,3.75,2.48746859276655
CrystalLLM-no-sg,formula_Y6In2Ge_gen_2002_relaxed__1_relaxed.cif,6.441027e-05,-8.666981438132647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6In2Ge_gen_2002_relaxed__1_relaxed.cif,-0.5021461,Y6In2Ge_gen_2002_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-no-sg,formula_ZrTi_gen_10773_relaxed__1_relaxed.cif,-6.7323446e-05,-8.432250225571464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTi_gen_10773_relaxed__1_relaxed.cif,0.10449728,ZrTi_gen_10773_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y4CN3_gen_10496_relaxed__1_relaxed.cif,0.9997915,-1.7232314573063116e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4CN3_gen_10496_relaxed__1_relaxed.cif,-1.4554806,Y4CN3_gen_10496_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_YBrO4F_gen_9206_relaxed__1_relaxed.cif,0.000976909,-0.0028424961804911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YBrO4F_gen_9206_relaxed__1_relaxed.cif,-2.0342693,YBrO4F_gen_9206_relaxed__1,2.0,1.8257418583505538
CrystalLLM-no-sg,formula_Zn4Ga2Ag_gen_5513_relaxed__1_relaxed.cif,0.00027287006,-0.542675035107337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn4Ga2Ag_gen_5513_relaxed__1_relaxed.cif,-0.019364923,Zn4Ga2Ag_gen_5513_relaxed__1,11.142857142857142,1.355261854357877
CrystalLLM-no-sg,formula_Y2Ag3Hg2_gen_4333_relaxed__1_relaxed.cif,0.0018195249,-0.6467162177016151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ag3Hg2_gen_4333_relaxed__1_relaxed.cif,-0.34579185,Y2Ag3Hg2_gen_4333_relaxed__1,4.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_ZnIn2Au5_gen_2699_relaxed__1_relaxed.cif,0.00079590455,-1.084452382226073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnIn2Au5_gen_2699_relaxed__1_relaxed.cif,-0.10142532,ZnIn2Au5_gen_2699_relaxed__1,7.6,1.9078784028338913
CrystalLLM-no-sg,formula_Tm4TeAuSe2_gen_10719_relaxed__1_relaxed.cif,-0.0006380044,-2.000216457261013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4TeAuSe2_gen_10719_relaxed__1_relaxed.cif,-1.656118,Tm4TeAuSe2_gen_10719_relaxed__1,2.875,1.2686114456365274
CrystalLLM-no-sg,formula_Tm2AgIr_gen_86_relaxed__1_relaxed.cif,0.00041770935,-1.1573350321058704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2AgIr_gen_86_relaxed__1_relaxed.cif,-0.6757989,Tm2AgIr_gen_86_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Tm2Ga2Ru_gen_6641_relaxed__1_relaxed.cif,-0.0015120655,-3.2666820349595027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Ga2Ru_gen_6641_relaxed__1_relaxed.cif,-0.6267052,Tm2Ga2Ru_gen_6641_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_ZrBeSi_gen_9641_relaxed__1_relaxed.cif,0.00079075247,-2.964887062729262e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrBeSi_gen_9641_relaxed__1_relaxed.cif,-0.6972841,ZrBeSi_gen_9641_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Zn3Cu2Au_gen_2158_relaxed__1_relaxed.cif,-0.0011850595,-0.7808652337327736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3Cu2Au_gen_2158_relaxed__1_relaxed.cif,-0.10683085,Zn3Cu2Au_gen_2158_relaxed__1,9.0,0.5773502691896257
CrystalLLM-no-sg,formula_V6Ga3Re_gen_1241_relaxed__1_relaxed.cif,-0.00091699883,-5.665418065829334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V6Ga3Re_gen_1241_relaxed__1_relaxed.cif,-0.19712675,V6Ga3Re_gen_1241_relaxed__1,8.444444444444445,1.8921540406584891
CrystalLLM-no-sg,formula_TlPtPb2_gen_3380_relaxed__1_relaxed.cif,-0.0010982305,-0.7182660303407208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlPtPb2_gen_3380_relaxed__1_relaxed.cif,0.036392033,TlPtPb2_gen_3380_relaxed__1,5.5,1.6583123951777
CrystalLLM-no-sg,formula_Y5(CI)2_gen_11716_relaxed__1_relaxed.cif,-0.0011079349,-2.33476293680898e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5(CI)2_gen_11716_relaxed__1_relaxed.cif,-0.73305535,Y5(CI)2_gen_11716_relaxed__1,3.2,1.9390719429665317
CrystalLLM-no-sg,formula_Y6Si2Te3C_gen_2977_relaxed__1_relaxed.cif,1.0008285,-1.4964752077154675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6Si2Te3C_gen_2977_relaxed__1_relaxed.cif,-1.5431473,Y6Si2Te3C_gen_2977_relaxed__1,4.538461538461538,1.1512791959304434
CrystalLLM-no-sg,formula_Zn2Pd3_gen_3497_relaxed__1_relaxed.cif,-2.0973384e-05,4.3489813588026535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Pd3_gen_3497_relaxed__1_relaxed.cif,-0.33191073,Zn2Pd3_gen_3497_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y5(ErHg)2_gen_11785_relaxed__1_relaxed.cif,-0.0017337427,-4.8944192153075006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5(ErHg)2_gen_11785_relaxed__1_relaxed.cif,-0.26039207,Y5(ErHg)2_gen_11785_relaxed__1,5.25,0.9682458365518543
CrystalLLM-no-sg,formula_ZnHF4_gen_9056_relaxed__1_relaxed.cif,1.0014999,-0.1993909444272702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnHF4_gen_9056_relaxed__1_relaxed.cif,-1.9288056,ZnHF4_gen_9056_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_YbSnAu_gen_7810_relaxed__1_relaxed.cif,0.0012786835,-0.9554252549004704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbSnAu_gen_7810_relaxed__1_relaxed.cif,-0.8119819,YbSnAu_gen_7810_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_ZrSb2_gen_5001_relaxed__1_relaxed.cif,-0.00071356446,-1.1469861609752777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrSb2_gen_5001_relaxed__1_relaxed.cif,-0.619817,ZrSb2_gen_5001_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_ZnH2Ir_gen_10384_relaxed__1_relaxed.cif,-0.0010726564,-1.1532953743953167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnH2Ir_gen_10384_relaxed__1_relaxed.cif,-0.098065175,ZnH2Ir_gen_10384_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Zn3Ni2Pt_gen_2405_relaxed__1_relaxed.cif,5.417317e-05,-0.3202349472174977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3Ni2Pt_gen_2405_relaxed__1_relaxed.cif,-0.31036004,Zn3Ni2Pt_gen_2405_relaxed__1,8.666666666666666,1.4907119849998596
CrystalLLM-no-sg,formula_YCd4Pd5_gen_5830_relaxed__1_relaxed.cif,-0.0013030618,-1.5363814867908556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YCd4Pd5_gen_5830_relaxed__1_relaxed.cif,-0.3696837,YCd4Pd5_gen_5830_relaxed__1,6.444444444444445,5.123174170399335
CrystalLLM-no-sg,formula_ZnAgPd2_gen_10295_relaxed__1_relaxed.cif,2.425164e-05,-1.9054872134180163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAgPd2_gen_10295_relaxed__1_relaxed.cif,-0.29188,ZnAgPd2_gen_10295_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Tm2Sc5Ge4_gen_4390_relaxed__1_relaxed.cif,-0.00095326453,-1.9749527731883056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Sc5Ge4_gen_4390_relaxed__1_relaxed.cif,-0.7298261,Tm2Sc5Ge4_gen_4390_relaxed__1,7.2,1.6
CrystalLLM-no-sg,formula_Tm2SiOs3_gen_11350_relaxed__1_relaxed.cif,-0.00073540583,-1.5830492943113186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2SiOs3_gen_11350_relaxed__1_relaxed.cif,-0.5488157,Tm2SiOs3_gen_11350_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Tm2AlIn_gen_3124_relaxed__1_relaxed.cif,0.00022837147,-0.4428797560030205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2AlIn_gen_3124_relaxed__1_relaxed.cif,-0.4188008,Tm2AlIn_gen_3124_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Tm2Se_gen_7714_relaxed__1_relaxed.cif,-0.00013340265,-4.325976097957162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Se_gen_7714_relaxed__1_relaxed.cif,-1.3133634,Tm2Se_gen_7714_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_TmMgZr_gen_4314_relaxed__1_relaxed.cif,-0.00043321028,-1.1067134649808417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmMgZr_gen_4314_relaxed__1_relaxed.cif,0.03316194,TmMgZr_gen_4314_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Yb2Ni3Sb_gen_8079_relaxed__1_relaxed.cif,-0.00068026036,-3.50621998133691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb2Ni3Sb_gen_8079_relaxed__1_relaxed.cif,-0.47916,Yb2Ni3Sb_gen_8079_relaxed__1,4.666666666666667,1.4907119849998598
CrystalLLM-no-sg,formula_Y2GaNi3_gen_10482_relaxed__1_relaxed.cif,-0.0011178106,-0.0440714130117794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2GaNi3_gen_10482_relaxed__1_relaxed.cif,-0.56372595,Y2GaNi3_gen_10482_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_TmTe_gen_7181_relaxed__1_relaxed.cif,-8.862466e-06,-0.6527600941592272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmTe_gen_7181_relaxed__1_relaxed.cif,-1.4208856,TmTe_gen_7181_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tm2GaCu2_gen_6889_relaxed__1_relaxed.cif,-0.0009515211,7.249713019230534e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2GaCu2_gen_6889_relaxed__1_relaxed.cif,-0.44353837,Tm2GaCu2_gen_6889_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_Zr6InPt_gen_1592_relaxed__1_relaxed.cif,-0.0008184239,-1.0830056018406049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr6InPt_gen_1592_relaxed__1_relaxed.cif,-0.4111702,Zr6InPt_gen_1592_relaxed__1,4.5,4.330127018922194
CrystalLLM-no-sg,formula_Zn5Au7_gen_6944_relaxed__1_relaxed.cif,0.00016117468,-0.8450938210207337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn5Au7_gen_6944_relaxed__1_relaxed.cif,-0.116346404,Zn5Au7_gen_6944_relaxed__1,5.454545454545454,2.270908363053963
CrystalLLM-no-sg,formula_Y2Al_gen_1252_relaxed__1_relaxed.cif,-0.00067720935,-1.571511303463303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Al_gen_1252_relaxed__1_relaxed.cif,-0.27746078,Y2Al_gen_1252_relaxed__1,3.5555555555555554,1.5713484026367723
CrystalLLM-no-sg,formula_Zn2OsRhW2_gen_174_relaxed__1_relaxed.cif,0.0015100837,-1.987296838857156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2OsRhW2_gen_174_relaxed__1_relaxed.cif,-0.021792084,Zn2OsRhW2_gen_174_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-no-sg,formula_Zr2ZnAu_gen_2971_relaxed__1_relaxed.cif,-0.0008029379,-2.4533742439049586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2ZnAu_gen_2971_relaxed__1_relaxed.cif,-0.20298429,Zr2ZnAu_gen_2971_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_YMn4(NiO4)3_gen_5244_relaxed__1_relaxed.cif,0.9995539,-0.0435721124433164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMn4(NiO4)3_gen_5244_relaxed__1_relaxed.cif,-1.5843121,YMn4(NiO4)3_gen_5244_relaxed__1,3.15,1.620956507744733
CrystalLLM-no-sg,formula_Y2Al2In_gen_4055_relaxed__1_relaxed.cif,4.8577785e-06,-6.076286859494113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Al2In_gen_4055_relaxed__1_relaxed.cif,-0.5060921,Y2Al2In_gen_4055_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_Y3Br_gen_7830_relaxed__1_relaxed.cif,-0.002307132,-2.095955388033651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Br_gen_7830_relaxed__1_relaxed.cif,-0.15603322,Y3Br_gen_7830_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Tm2ZnPd2_gen_6017_relaxed__1_relaxed.cif,-0.000291124,-0.913203788281674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2ZnPd2_gen_6017_relaxed__1_relaxed.cif,-0.7731962,Tm2ZnPd2_gen_6017_relaxed__1,6.0,3.03315017762062
CrystalLLM-no-sg,formula_Zn2CdSb_gen_5067_relaxed__1_relaxed.cif,-0.0007485151,-0.94438264519958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2CdSb_gen_5067_relaxed__1_relaxed.cif,-0.004164219,Zn2CdSb_gen_5067_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_Y2LuSc_gen_1973_relaxed__1_relaxed.cif,-0.0010362044,-1.5383492053072714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2LuSc_gen_1973_relaxed__1_relaxed.cif,-0.0042315423,Y2LuSc_gen_1973_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Zr3H7_gen_3510_relaxed__1_relaxed.cif,-0.0013144054,-0.5815973195897252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3H7_gen_3510_relaxed__1_relaxed.cif,-0.54305166,Zr3H7_gen_3510_relaxed__1,5.5,1.118033988749895
CrystalLLM-no-sg,formula_Zr4FeNi_gen_199_relaxed__1_relaxed.cif,0.0002674237,-7.143856960713296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4FeNi_gen_199_relaxed__1_relaxed.cif,-0.23296201,Zr4FeNi_gen_199_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_Zr2AlNi2_gen_1461_relaxed__1_relaxed.cif,0.00088020414,-3.280056373299186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2AlNi2_gen_1461_relaxed__1_relaxed.cif,-0.5165802,Zr2AlNi2_gen_1461_relaxed__1,4.4,0.4898979485566356
CrystalLLM-no-sg,formula_Zr5Zn2_gen_860_relaxed__1_relaxed.cif,-0.00069143623,-2.7286697078080984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Zn2_gen_860_relaxed__1_relaxed.cif,0.2664436,Zr5Zn2_gen_860_relaxed__1,2.6666666666666665,1.5634719199411433
CrystalLLM-no-sg,formula_YbInIr_gen_11152_relaxed__1_relaxed.cif,-0.0006697476,-1.2476999962845463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbInIr_gen_11152_relaxed__1_relaxed.cif,-0.57636917,YbInIr_gen_11152_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Tm(InCu)2_gen_8715_relaxed__1_relaxed.cif,-0.00049190596,-0.3256940698926409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm(InCu)2_gen_8715_relaxed__1_relaxed.cif,-0.30856857,Tm(InCu)2_gen_8715_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_Tm(AlPt)2_gen_9664_relaxed__1_relaxed.cif,4.029274e-05,-1.0225620258164727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm(AlPt)2_gen_9664_relaxed__1_relaxed.cif,-1.0899211,Tm(AlPt)2_gen_9664_relaxed__1,5.2,0.9797958971132713
CrystalLLM-no-sg,formula_Zr2SnH_gen_8264_relaxed__1_relaxed.cif,0.00089708343,-22.6395914506128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2SnH_gen_8264_relaxed__1_relaxed.cif,-0.50869215,Zr2SnH_gen_8264_relaxed__1,2.9,2.233830790368868
CrystalLLM-no-sg,formula_YErMg6_gen_5154_relaxed__1_relaxed.cif,-0.00072328746,-4.011970181662876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YErMg6_gen_5154_relaxed__1_relaxed.cif,1.1950786,YErMg6_gen_5154_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Zr3Cl7_gen_5150_relaxed__1_relaxed.cif,0.00047761947,-4.9717234868844855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr3Cl7_gen_5150_relaxed__1_relaxed.cif,-1.5177194,Zr3Cl7_gen_5150_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_ZnCdGa_gen_10153_relaxed__1_relaxed.cif,-0.00049602985,-0.4536259672061604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCdGa_gen_10153_relaxed__1_relaxed.cif,0.003879413,ZnCdGa_gen_10153_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Y3Ga4Au11_gen_2922_relaxed__1_relaxed.cif,0.0002772212,-1.3869064428399072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Ga4Au11_gen_2922_relaxed__1_relaxed.cif,-0.5382296,Y3Ga4Au11_gen_2922_relaxed__1,6.470588235294118,2.2259868151087647
CrystalLLM-no-sg,formula_Zr2MnRh_gen_2182_relaxed__1_relaxed.cif,-0.000847362,-1.077292790316979e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2MnRh_gen_2182_relaxed__1_relaxed.cif,-0.47818637,Zr2MnRh_gen_2182_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ZnInAg_gen_1317_relaxed__1_relaxed.cif,-0.0011442043,-1.4998705602406954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnInAg_gen_1317_relaxed__1_relaxed.cif,0.08433713,ZnInAg_gen_1317_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Y3PdN_gen_10146_relaxed__1_relaxed.cif,-0.0002540946,-3.936230218444264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3PdN_gen_10146_relaxed__1_relaxed.cif,-1.2326641,Y3PdN_gen_10146_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Zr2Cu2Hg_gen_7519_relaxed__1_relaxed.cif,-0.0013643913,-0.4354376652042702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Cu2Hg_gen_7519_relaxed__1_relaxed.cif,-0.21009956,Zr2Cu2Hg_gen_7519_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_Y8Hg3Ru_gen_1602_relaxed__1_relaxed.cif,0.0006195009,-4.49630850959403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y8Hg3Ru_gen_1602_relaxed__1_relaxed.cif,-0.26322284,Y8Hg3Ru_gen_1602_relaxed__1,3.2,2.4
CrystalLLM-no-sg,formula_Zn(CuAg)2_gen_6275_relaxed__1_relaxed.cif,0.0002182126,-2.5792190430657835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn(CuAg)2_gen_6275_relaxed__1_relaxed.cif,0.5507766,Zn(CuAg)2_gen_6275_relaxed__1,4.4,1.4966629547095764
CrystalLLM-no-sg,formula_Zn3Ga4Rh3_gen_3186_relaxed__1_relaxed.cif,0.00026100874,-4.136839850500528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3Ga4Rh3_gen_3186_relaxed__1_relaxed.cif,-0.28603682,Zn3Ga4Rh3_gen_3186_relaxed__1,5.636363636363637,3.310389355642386
CrystalLLM-no-sg,formula_Y2CuAu_gen_10924_relaxed__1_relaxed.cif,-0.0009471625,-1.1660254966963199e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2CuAu_gen_10924_relaxed__1_relaxed.cif,-0.5685115,Y2CuAu_gen_10924_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm2MgSnC_gen_10182_relaxed__1_relaxed.cif,0.0014094748,-6.509583957121384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2MgSnC_gen_10182_relaxed__1_relaxed.cif,-0.30112815,Tm2MgSnC_gen_10182_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_Tm2CdSnPt4_gen_3843_relaxed__1_relaxed.cif,0.0003505759,2.7975009105945912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2CdSnPt4_gen_3843_relaxed__1_relaxed.cif,-0.8502381,Tm2CdSnPt4_gen_3843_relaxed__1,7.0,1.7320508075688772
CrystalLLM-no-sg,formula_YEr2(TmSn)2_gen_6967_relaxed__1_relaxed.cif,0.0003105998,-1.0784700005264445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YEr2(TmSn)2_gen_6967_relaxed__1_relaxed.cif,-0.66684055,YEr2(TmSn)2_gen_6967_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Y4(AlGe)5_gen_11732_relaxed__1_relaxed.cif,-0.00033398718,-1.9716051504139525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4(AlGe)5_gen_11732_relaxed__1_relaxed.cif,-0.39665037,Y4(AlGe)5_gen_11732_relaxed__1,8.4,2.576819745345025
CrystalLLM-no-sg,formula_Zr6ZnRh_gen_6970_relaxed__1_relaxed.cif,-0.0004946515,-0.3704294530051414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr6ZnRh_gen_6970_relaxed__1_relaxed.cif,-0.29735267,Zr6ZnRh_gen_6970_relaxed__1,4.5,4.330127018922194
CrystalLLM-no-sg,formula_Tm2PSe_gen_5125_relaxed__1_relaxed.cif,2.7529895e-05,-6.616910979753774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2PSe_gen_5125_relaxed__1_relaxed.cif,-1.407013,Tm2PSe_gen_5125_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm4In5Pt2_gen_3632_relaxed__1_relaxed.cif,0.00071944296,-1.6667278958540888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4In5Pt2_gen_3632_relaxed__1_relaxed.cif,-0.5569339,Tm4In5Pt2_gen_3632_relaxed__1,4.571428571428571,2.194613070819602
CrystalLLM-no-sg,formula_Y2SnTe4_gen_4013_relaxed__1_relaxed.cif,0.0015969276,-0.532610609593618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2SnTe4_gen_4013_relaxed__1_relaxed.cif,-1.2923838,Y2SnTe4_gen_4013_relaxed__1,4.571428571428571,0.9035079029052512
CrystalLLM-no-sg,formula_Tm3Al2Ag_gen_3152_relaxed__1_relaxed.cif,0.0016822964,-0.8863460160609655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Al2Ag_gen_3152_relaxed__1_relaxed.cif,-0.35698703,Tm3Al2Ag_gen_3152_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_YbMg3_gen_8084_relaxed__1_relaxed.cif,0.00016668439,-1.547456948405012e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbMg3_gen_8084_relaxed__1_relaxed.cif,-0.028325588,YbMg3_gen_8084_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YbMgRh_gen_1787_relaxed__1_relaxed.cif,-0.00053618103,-2.0491286731724663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbMgRh_gen_1787_relaxed__1_relaxed.cif,-0.41379496,YbMgRh_gen_1787_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_ZnCu2AgHg_gen_1759_relaxed__1_relaxed.cif,0.0011282898,-1.8077863774354568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu2AgHg_gen_1759_relaxed__1_relaxed.cif,0.09253684,ZnCu2AgHg_gen_1759_relaxed__1,9.333333333333334,0.9428090415820634
CrystalLLM-no-sg,formula_TlNi2IrCl8_gen_5259_relaxed__1_relaxed.cif,0.98979247,-2.190592049941407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlNi2IrCl8_gen_5259_relaxed__1_relaxed.cif,-0.99431217,TlNi2IrCl8_gen_5259_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_YbSiNiC_gen_9279_relaxed__1_relaxed.cif,0.0017021336,-3.2736717320574407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbSiNiC_gen_9279_relaxed__1_relaxed.cif,-0.114880204,YbSiNiC_gen_9279_relaxed__1,3.25,1.7853571071357126
CrystalLLM-no-sg,formula_Zr2ScTl3_gen_10997_relaxed__1_relaxed.cif,-0.0006933138,-1.231578478409607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2ScTl3_gen_10997_relaxed__1_relaxed.cif,-0.09620423,Zr2ScTl3_gen_10997_relaxed__1,7.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Zn2Sn3Ir_gen_3029_relaxed__1_relaxed.cif,-0.00040430203,-0.9543596594586344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Sn3Ir_gen_3029_relaxed__1_relaxed.cif,0.01455012,Zn2Sn3Ir_gen_3029_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_YHoOs4_gen_7999_relaxed__1_relaxed.cif,-0.0004859008,-8.726564129647347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoOs4_gen_7999_relaxed__1_relaxed.cif,-0.21999946,YHoOs4_gen_7999_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-no-sg,formula_Y(Ho3Pd)2_gen_9958_relaxed__1_relaxed.cif,-0.0004550144,-0.3189095562306628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y(Ho3Pd)2_gen_9958_relaxed__1_relaxed.cif,-0.43884724,Y(Ho3Pd)2_gen_9958_relaxed__1,4.0,3.265986323710904
CrystalLLM-no-sg,formula_TmTl2BiTe4_gen_452_relaxed__1_relaxed.cif,-0.001333639,-1.6329142606144131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmTl2BiTe4_gen_452_relaxed__1_relaxed.cif,-0.55016804,TmTl2BiTe4_gen_452_relaxed__1,5.777777777777778,1.0304020550550783
CrystalLLM-no-sg,formula_Y4MnS7_gen_3618_relaxed__1_relaxed.cif,0.9480728,-0.7061216016055595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4MnS7_gen_3618_relaxed__1_relaxed.cif,-2.1338356,Y4MnS7_gen_3618_relaxed__1,4.5,1.848422751068236
CrystalLLM-no-sg,formula_Zn4(AgPt)3_gen_2028_relaxed__1_relaxed.cif,-0.00022277981,-1.896737462215117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn4(AgPt)3_gen_2028_relaxed__1_relaxed.cif,-0.26309735,Zn4(AgPt)3_gen_2028_relaxed__1,9.4,0.4898979485566356
CrystalLLM-no-sg,formula_V2Mo3W2_gen_2752_relaxed__1_relaxed.cif,-0.0012041181,-4.557751787759698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2Mo3W2_gen_2752_relaxed__1_relaxed.cif,0.021663383,V2Mo3W2_gen_2752_relaxed__1,7.0,1.5275252316519468
CrystalLLM-no-sg,formula_Y2ZnAu_gen_8604_relaxed__1_relaxed.cif,-0.0012844019,-3.1636244885480824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ZnAu_gen_8604_relaxed__1_relaxed.cif,-0.6341518,Y2ZnAu_gen_8604_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_ZnHg2Cl3_gen_10425_relaxed__1_relaxed.cif,0.978773,-0.0490856033441934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnHg2Cl3_gen_10425_relaxed__1_relaxed.cif,-1.0278695,ZnHg2Cl3_gen_10425_relaxed__1,1.6666666666666667,0.74535599249993
CrystalLLM-no-sg,formula_ZrAsRu2_gen_10481_relaxed__1_relaxed.cif,-0.00017405301,-3.178595012335299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrAsRu2_gen_10481_relaxed__1_relaxed.cif,-0.59356225,ZrAsRu2_gen_10481_relaxed__1,7.333333333333333,2.357022603955158
CrystalLLM-no-sg,formula_ZrTiRhC_gen_5105_relaxed__1_relaxed.cif,-0.0013104305,-0.4713263955545722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTiRhC_gen_5105_relaxed__1_relaxed.cif,-0.86549497,ZrTiRhC_gen_5105_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Y2Co3_gen_54_relaxed__1_relaxed.cif,-0.0019338317,-4.510260186805062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Co3_gen_54_relaxed__1_relaxed.cif,0.95723355,Y2Co3_gen_54_relaxed__1,2.8,0.39999999999999997
CrystalLLM-no-sg,formula_VCoPt_gen_11468_relaxed__1_relaxed.cif,-0.001408454,-0.6660370143696093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VCoPt_gen_11468_relaxed__1_relaxed.cif,-0.3852328,VCoPt_gen_11468_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_YRh3C_gen_11418_relaxed__1_relaxed.cif,-0.0014287308,-6.806763697313781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YRh3C_gen_11418_relaxed__1_relaxed.cif,-0.4789942,YRh3C_gen_11418_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_TmAgTe2_gen_6086_relaxed__1_relaxed.cif,0.99936426,-5.603022873977528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmAgTe2_gen_6086_relaxed__1_relaxed.cif,-1.016156,TmAgTe2_gen_6086_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ZrMnNbOs_gen_10431_relaxed__1_relaxed.cif,0.0008675046,-0.1043479885466509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrMnNbOs_gen_10431_relaxed__1_relaxed.cif,0.039474487,ZrMnNbOs_gen_10431_relaxed__1,6.75,2.48746859276655
CrystalLLM-no-sg,formula_YAg4_gen_11029_relaxed__1_relaxed.cif,-0.0005587414,-6.729079529886704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAg4_gen_11029_relaxed__1_relaxed.cif,-0.2220706,YAg4_gen_11029_relaxed__1,10.4,0.7999999999999999
CrystalLLM-no-sg,formula_Zr5ScSn2_gen_4981_relaxed__1_relaxed.cif,0.000947997,-0.201704123226831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5ScSn2_gen_4981_relaxed__1_relaxed.cif,-0.32885492,Zr5ScSn2_gen_4981_relaxed__1,8.666666666666666,3.681787005729087
CrystalLLM-no-sg,formula_Tm2MgRu_gen_3965_relaxed__1_relaxed.cif,-0.000708282,-5.477241264194893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2MgRu_gen_3965_relaxed__1_relaxed.cif,-0.34655797,Tm2MgRu_gen_3965_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Y2NiSnH_gen_10745_relaxed__1_relaxed.cif,0.0011181124,-16.422848518021105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2NiSnH_gen_10745_relaxed__1_relaxed.cif,-0.63318765,Y2NiSnH_gen_10745_relaxed__1,4.8,1.4696938456699067
CrystalLLM-no-sg,formula_Zn2As_gen_9682_relaxed__1_relaxed.cif,-7.856265e-05,-3.246764977124017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2As_gen_9682_relaxed__1_relaxed.cif,0.025576219,Zn2As_gen_9682_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_V4SbO10_gen_2093_relaxed__1_relaxed.cif,0.9999993,-0.3736664546216537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V4SbO10_gen_2093_relaxed__1_relaxed.cif,-1.9597241,V4SbO10_gen_2093_relaxed__1,1.625,0.9921567416492215
CrystalLLM-no-sg,formula_YZrCo2_gen_10691_relaxed__1_relaxed.cif,-0.0016851872,-3.200600347245461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YZrCo2_gen_10691_relaxed__1_relaxed.cif,0.44406995,YZrCo2_gen_10691_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_YbInGe_gen_8772_relaxed__1_relaxed.cif,0.0009538792,-3.7109975597626494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbInGe_gen_8772_relaxed__1_relaxed.cif,-0.33070442,YbInGe_gen_8772_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Zn4AgPd3_gen_8549_relaxed__1_relaxed.cif,0.00049028173,-0.7108114568863363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn4AgPd3_gen_8549_relaxed__1_relaxed.cif,-0.4201332,Zn4AgPd3_gen_8549_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y4Al5Co3_gen_9922_relaxed__1_relaxed.cif,-0.0007335134,-4.408910872902584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Al5Co3_gen_9922_relaxed__1_relaxed.cif,-0.3062424,Y4Al5Co3_gen_9922_relaxed__1,4.2,1.661324772583615
CrystalLLM-no-sg,formula_YbAl2B2O7_gen_8900_relaxed__1_relaxed.cif,-0.001239419,-12.439303747762535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbAl2B2O7_gen_8900_relaxed__1_relaxed.cif,-2.2228742,YbAl2B2O7_gen_8900_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_Zr5Zn_gen_628_relaxed__1_relaxed.cif,1.1514872e-05,-2.688931730931296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Zn_gen_628_relaxed__1_relaxed.cif,-0.008525759,Zr5Zn_gen_628_relaxed__1,10.666666666666666,1.4907119849998598
CrystalLLM-no-sg,formula_TmHfZr2N4_gen_7923_relaxed__1_relaxed.cif,0.0012362413,-10.846261858495694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmHfZr2N4_gen_7923_relaxed__1_relaxed.cif,-1.3073157,TmHfZr2N4_gen_7923_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-no-sg,formula_ZnCu2H_gen_1663_relaxed__1_relaxed.cif,0.003247656,-27.40770881124938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu2H_gen_1663_relaxed__1_relaxed.cif,0.20875114,ZnCu2H_gen_1663_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y5Bi2Sb2Se3_gen_5330_relaxed__1_relaxed.cif,-0.0010434017,-0.0535957077969078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Bi2Sb2Se3_gen_5330_relaxed__1_relaxed.cif,-1.255893,Y5Bi2Sb2Se3_gen_5330_relaxed__1,5.2,0.9797958971132713
CrystalLLM-no-sg,formula_Zr5(NbH4)3_gen_9247_relaxed__1_relaxed.cif,-0.0002954714,-0.3664888866695733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5(NbH4)3_gen_9247_relaxed__1_relaxed.cif,-0.38658178,Zr5(NbH4)3_gen_9247_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Zn2Au3_gen_8943_relaxed__1_relaxed.cif,0.000878755,-1.434296533234282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Au3_gen_8943_relaxed__1_relaxed.cif,-0.022401512,Zn2Au3_gen_8943_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_YBIrRh2_gen_2770_relaxed__1_relaxed.cif,-0.0007732287,-8.791917140485133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YBIrRh2_gen_2770_relaxed__1_relaxed.cif,2.0825315,YBIrRh2_gen_2770_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_TmCuGe_gen_10931_relaxed__1_relaxed.cif,-9.160489e-06,-2.6764879204910725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmCuGe_gen_10931_relaxed__1_relaxed.cif,-0.6436315,TmCuGe_gen_10931_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_ZrScVFe16_gen_5373_relaxed__1_relaxed.cif,-0.0010482632,-0.719193829418438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrScVFe16_gen_5373_relaxed__1_relaxed.cif,0.015275925,ZrScVFe16_gen_5373_relaxed__1,4.5,2.692582403567252
CrystalLLM-no-sg,formula_YTl2AgI6_gen_7060_relaxed__1_relaxed.cif,0.27085793,-2.21267638701442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTl2AgI6_gen_7060_relaxed__1_relaxed.cif,-0.7914392,YTl2AgI6_gen_7060_relaxed__1,2.75,1.479019945774904
CrystalLLM-no-sg,formula_Y2Sn2Hg_gen_1170_relaxed__1_relaxed.cif,-0.0011942089,-0.5531977838397172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Sn2Hg_gen_1170_relaxed__1_relaxed.cif,-0.6257241,Y2Sn2Hg_gen_1170_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_Y4Ho5Tm2Sc_gen_10123_relaxed__1_relaxed.cif,-0.0011172779,-0.3854998947870267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Ho5Tm2Sc_gen_10123_relaxed__1_relaxed.cif,0.0012100786,Y4Ho5Tm2Sc_gen_10123_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y3(HoTl)2_gen_10665_relaxed__1_relaxed.cif,-0.0005271584,-6.269927725853388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3(HoTl)2_gen_10665_relaxed__1_relaxed.cif,-0.1953558,Y3(HoTl)2_gen_10665_relaxed__1,7.142857142857143,3.043896536094645
CrystalLLM-no-sg,formula_Y3Ho7Sc2_gen_9311_relaxed__1_relaxed.cif,-0.0010396689,-0.8958821628323639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3Ho7Sc2_gen_9311_relaxed__1_relaxed.cif,0.030927911,Y3Ho7Sc2_gen_9311_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_YAl7Ni4_gen_5301_relaxed__1_relaxed.cif,-5.1062554e-05,-0.0696859705718904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAl7Ni4_gen_5301_relaxed__1_relaxed.cif,-0.6031647,YAl7Ni4_gen_5301_relaxed__1,5.181818181818182,1.4024771473219555
CrystalLLM-no-sg,formula_Y2ZnRh2_gen_2763_relaxed__1_relaxed.cif,-0.0011876561,-2.9510422454653926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ZnRh2_gen_2763_relaxed__1_relaxed.cif,-0.64272237,Y2ZnRh2_gen_2763_relaxed__1,6.4,1.9595917942265424
CrystalLLM-no-sg,formula_Zn2CuPt_gen_3167_relaxed__1_relaxed.cif,-0.0006377548,-1.5210896601580244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2CuPt_gen_3167_relaxed__1_relaxed.cif,-0.3373394,Zn2CuPt_gen_3167_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_YMnBr_gen_4081_relaxed__1_relaxed.cif,0.028884765,-3.870067615233933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMnBr_gen_4081_relaxed__1_relaxed.cif,-1.0683633,YMnBr_gen_4081_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_Zn4Cu3_gen_4779_relaxed__1_relaxed.cif,-0.001555942,-3.198714032120982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn4Cu3_gen_4779_relaxed__1_relaxed.cif,0.2645989,Zn4Cu3_gen_4779_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_ZnInNi_gen_4428_relaxed__1_relaxed.cif,2.861023e-06,-2.347378215160708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnInNi_gen_4428_relaxed__1_relaxed.cif,0.057926834,ZnInNi_gen_4428_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_WSe2_gen_6577_relaxed__1_relaxed.cif,0.996868,-0.002579967246909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_WSe2_gen_6577_relaxed__1_relaxed.cif,-0.7203238,WSe2_gen_6577_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Zr2Te8PtAu_gen_5365_relaxed__1_relaxed.cif,0.0062307976,-5.703199290442419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Te8PtAu_gen_5365_relaxed__1_relaxed.cif,-0.92809296,Zr2Te8PtAu_gen_5365_relaxed__1,3.4,1.624807680927192
CrystalLLM-no-sg,formula_Tm8ZnAs3Se4_gen_6883_relaxed__1_relaxed.cif,0.9998586,-0.0206516498761849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm8ZnAs3Se4_gen_6883_relaxed__1_relaxed.cif,-1.5444791,Tm8ZnAs3Se4_gen_6883_relaxed__1,3.5,1.740051084818425
CrystalLLM-no-sg,formula_V2Co2Re_gen_1376_relaxed__1_relaxed.cif,-0.0024256073,-3.92596181585072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2Co2Re_gen_1376_relaxed__1_relaxed.cif,-0.19776362,V2Co2Re_gen_1376_relaxed__1,6.4,3.8262252939417984
CrystalLLM-no-sg,formula_ZnTe5O12_gen_6888_relaxed__1_relaxed.cif,0.99932134,-0.465951907586438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnTe5O12_gen_6888_relaxed__1_relaxed.cif,-1.1753305,ZnTe5O12_gen_6888_relaxed__1,2.1333333333333333,0.8844332774281065
CrystalLLM-no-sg,formula_Y5Tm5Sc2_gen_11872_relaxed__1_relaxed.cif,-0.0009163171,-1.850153023775124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y5Tm5Sc2_gen_11872_relaxed__1_relaxed.cif,0.6862246,Y5Tm5Sc2_gen_11872_relaxed__1,2.909090909090909,0.7925270806437588
CrystalLLM-no-sg,formula_V2NiSe4_gen_8013_relaxed__1_relaxed.cif,-0.00047190487,-1.1477245756434136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2NiSe4_gen_8013_relaxed__1_relaxed.cif,-0.8310045,V2NiSe4_gen_8013_relaxed__1,4.857142857142857,1.6413036132965795
CrystalLLM-no-sg,formula_YHo2Tl_gen_374_relaxed__1_relaxed.cif,-0.00015826151,-5.530605386018055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHo2Tl_gen_374_relaxed__1_relaxed.cif,-0.18652892,YHo2Tl_gen_374_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_TmLu2Zr_gen_3656_relaxed__1_relaxed.cif,-0.0009621158,-1.9025761205124687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmLu2Zr_gen_3656_relaxed__1_relaxed.cif,0.08850971,TmLu2Zr_gen_3656_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Zr4TlHg2Pb_gen_4803_relaxed__1_relaxed.cif,-0.000960961,-1.40039163660536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr4TlHg2Pb_gen_4803_relaxed__1_relaxed.cif,-0.09804268,Zr4TlHg2Pb_gen_4803_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_ZrTaCoOs_gen_7703_relaxed__1_relaxed.cif,-0.0007512681,-4.132850016197695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrTaCoOs_gen_7703_relaxed__1_relaxed.cif,0.7440951,ZrTaCoOs_gen_7703_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Y3TlIr_gen_5725_relaxed__1_relaxed.cif,-0.0011351481,-0.7984988640370799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3TlIr_gen_5725_relaxed__1_relaxed.cif,-0.57430774,Y3TlIr_gen_5725_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm2Cd(OsO4)3_gen_7675_relaxed__1_relaxed.cif,0.00074803457,-1.524032395079426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Cd(OsO4)3_gen_7675_relaxed__1_relaxed.cif,-2.0197144,Tm2Cd(OsO4)3_gen_7675_relaxed__1,2.3529411764705883,2.1404006351365004
CrystalLLM-no-sg,formula_Yb3PtRh2_gen_2598_relaxed__1_relaxed.cif,-0.0007091835,-2.329697254515288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb3PtRh2_gen_2598_relaxed__1_relaxed.cif,-0.6854894,Yb3PtRh2_gen_2598_relaxed__1,2.8,1.6
CrystalLLM-no-sg,formula_TlNi4P3_gen_2061_relaxed__1_relaxed.cif,-0.0006608255,-0.1939054255647437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlNi4P3_gen_2061_relaxed__1_relaxed.cif,-0.4511747,TlNi4P3_gen_2061_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_ZrAl2Ni_gen_6769_relaxed__1_relaxed.cif,0.00048402324,-1.3018575325148366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrAl2Ni_gen_6769_relaxed__1_relaxed.cif,-0.6075138,ZrAl2Ni_gen_6769_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Tm3Sc2Hg3_gen_11374_relaxed__1_relaxed.cif,-0.0016641095,-0.5864082934121985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Sc2Hg3_gen_11374_relaxed__1_relaxed.cif,-0.3427118,Tm3Sc2Hg3_gen_11374_relaxed__1,4.5,2.7386127875258306
CrystalLLM-no-sg,formula_Zn10PtAu8_gen_5386_relaxed__1_relaxed.cif,-0.00022913888,-0.3049217957009716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn10PtAu8_gen_5386_relaxed__1_relaxed.cif,-0.2632991,Zn10PtAu8_gen_5386_relaxed__1,6.181818181818182,1.7999081702930297
CrystalLLM-no-sg,formula_TmSb3_gen_5271_relaxed__1_relaxed.cif,-0.0011428036,-8.100654830588315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmSb3_gen_5271_relaxed__1_relaxed.cif,-0.64791137,TmSb3_gen_5271_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_YbAgSn_gen_7368_relaxed__1_relaxed.cif,5.351752e-05,-0.3391497872556587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbAgSn_gen_7368_relaxed__1_relaxed.cif,-0.5798287,YbAgSn_gen_7368_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Zn2PtAu_gen_8437_relaxed__1_relaxed.cif,9.59672e-05,-1.0576662526507929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2PtAu_gen_8437_relaxed__1_relaxed.cif,-0.41008475,Zn2PtAu_gen_8437_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y3MnO6_gen_4982_relaxed__1_relaxed.cif,1.0014766,-1.1757031692132252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3MnO6_gen_4982_relaxed__1_relaxed.cif,-3.3052714,Y3MnO6_gen_4982_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_ZrIrC_gen_1133_relaxed__1_relaxed.cif,0.00020573288,-6.156379691107938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrIrC_gen_1133_relaxed__1_relaxed.cif,1.5975991,ZrIrC_gen_1133_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TmIn2SiPPt7_gen_5658_relaxed__1_relaxed.cif,-0.000530798,-5.152747301641939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmIn2SiPPt7_gen_5658_relaxed__1_relaxed.cif,-0.5671836,TmIn2SiPPt7_gen_5658_relaxed__1,8.4,2.90516780926679
CrystalLLM-no-sg,formula_Zn2GaCuS4_gen_847_relaxed__1_relaxed.cif,0.0021408238,-3.88657787896285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2GaCuS4_gen_847_relaxed__1_relaxed.cif,-0.75057375,Zn2GaCuS4_gen_847_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Tm6Ge2PbS3_gen_3897_relaxed__1_relaxed.cif,0.0023207292,-0.2945903988555093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm6Ge2PbS3_gen_3897_relaxed__1_relaxed.cif,-0.6581872,Tm6Ge2PbS3_gen_3897_relaxed__1,3.5833333333333335,0.6400954789890506
CrystalLLM-no-sg,formula_YHo3Er8_gen_11592_relaxed__1_relaxed.cif,-0.0010733008,-2.1409008355578094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHo3Er8_gen_11592_relaxed__1_relaxed.cif,0.024666443,YHo3Er8_gen_11592_relaxed__1,8.0,2.7386127875258306
CrystalLLM-no-sg,formula_Y2LuAg_gen_3360_relaxed__1_relaxed.cif,-0.00017934665,7.1845947556903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2LuAg_gen_3360_relaxed__1_relaxed.cif,-0.2072133,Y2LuAg_gen_3360_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Zr6TlIn_gen_11834_relaxed__1_relaxed.cif,0.00027609244,-2.4154745930739576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr6TlIn_gen_11834_relaxed__1_relaxed.cif,1.1270894,Zr6TlIn_gen_11834_relaxed__1,2.3333333333333335,2.5603819159562025
CrystalLLM-no-sg,formula_TmGa2Fe2B_gen_11105_relaxed__1_relaxed.cif,-0.0005323179,-3.719699636333881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmGa2Fe2B_gen_11105_relaxed__1_relaxed.cif,-0.26151082,TmGa2Fe2B_gen_11105_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Tm2(AlGa)3_gen_11867_relaxed__1_relaxed.cif,-0.0009286031,-1.635944616438438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2(AlGa)3_gen_11867_relaxed__1_relaxed.cif,-0.46222907,Tm2(AlGa)3_gen_11867_relaxed__1,6.75,2.165063509461097
CrystalLLM-no-sg,formula_Y6CuPb2_gen_10765_relaxed__1_relaxed.cif,-0.00092034787,-2.629556716638113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6CuPb2_gen_10765_relaxed__1_relaxed.cif,-0.37788457,Y6CuPb2_gen_10765_relaxed__1,3.111111111111111,2.23330569358242
CrystalLLM-no-sg,formula_YAlHg_gen_3727_relaxed__1_relaxed.cif,-0.00074893236,-2.7496325570789275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAlHg_gen_3727_relaxed__1_relaxed.cif,-0.47369808,YAlHg_gen_3727_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_TlSb2_gen_7163_relaxed__1_relaxed.cif,0.001154121,-0.2423452481684063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSb2_gen_7163_relaxed__1_relaxed.cif,-0.06634698,TlSb2_gen_7163_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Zn5AgPd4_gen_9581_relaxed__1_relaxed.cif,-0.000104341656,-3.9758048573257287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn5AgPd4_gen_9581_relaxed__1_relaxed.cif,-0.2944216,Zn5AgPd4_gen_9581_relaxed__1,4.888888888888889,3.478327964999673
CrystalLLM-no-sg,formula_Y2BiSbO6_gen_6214_relaxed__1_relaxed.cif,0.9455694,-2.131962285142833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2BiSbO6_gen_6214_relaxed__1_relaxed.cif,-2.7058067,Y2BiSbO6_gen_6214_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_Y(ReB)2_gen_9763_relaxed__1_relaxed.cif,-0.00015645474,-5.53023547011787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y(ReB)2_gen_9763_relaxed__1_relaxed.cif,0.23566899,Y(ReB)2_gen_9763_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_ZrPb2_gen_473_relaxed__1_relaxed.cif,-0.0013411045,-0.2954501642530605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrPb2_gen_473_relaxed__1_relaxed.cif,-0.14284006,ZrPb2_gen_473_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_ZrVOsRu_gen_11347_relaxed__1_relaxed.cif,-0.0013897903,-4.000002246629107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrVOsRu_gen_11347_relaxed__1_relaxed.cif,0.42650083,ZrVOsRu_gen_11347_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Tm3InN_gen_4170_relaxed__1_relaxed.cif,-0.00036027282,-2.349512374322979e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3InN_gen_4170_relaxed__1_relaxed.cif,-1.0801641,Tm3InN_gen_4170_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Zr6ZnPd_gen_11519_relaxed__1_relaxed.cif,0.0011275336,-0.1804839939093654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr6ZnPd_gen_11519_relaxed__1_relaxed.cif,-0.26520723,Zr6ZnPd_gen_11519_relaxed__1,4.5,4.330127018922194
CrystalLLM-no-sg,formula_Y(CdPd)2_gen_1841_relaxed__1_relaxed.cif,-0.0011012033,-0.0505225489927683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y(CdPd)2_gen_1841_relaxed__1_relaxed.cif,-0.6080718,Y(CdPd)2_gen_1841_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_Tm8Ga2Pb_gen_2775_relaxed__1_relaxed.cif,-0.0015112162,-0.8964897315432611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm8Ga2Pb_gen_2775_relaxed__1_relaxed.cif,-0.36567092,Tm8Ga2Pb_gen_2775_relaxed__1,5.666666666666667,3.4480268109295333
CrystalLLM-no-sg,formula_Yb(BRu)2_gen_4850_relaxed__1_relaxed.cif,-0.00076505914,-4.049473291590959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb(BRu)2_gen_4850_relaxed__1_relaxed.cif,0.019157574,Yb(BRu)2_gen_4850_relaxed__1,2.8,1.6000000000000003
CrystalLLM-no-sg,formula_Tm4CdCuPd2_gen_4607_relaxed__1_relaxed.cif,-0.00035656244,-1.4618171116885772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4CdCuPd2_gen_4607_relaxed__1_relaxed.cif,-0.7196603,Tm4CdCuPd2_gen_4607_relaxed__1,5.75,0.4330127018922193
CrystalLLM-no-sg,formula_Yb2CuPd_gen_1660_relaxed__1_relaxed.cif,-0.0004431717,-4.411711401665403e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb2CuPd_gen_1660_relaxed__1_relaxed.cif,-0.56519973,Yb2CuPd_gen_1660_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Y2GeC_gen_3603_relaxed__1_relaxed.cif,-0.0006746352,-2.049563999503143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2GeC_gen_3603_relaxed__1_relaxed.cif,-0.5864167,Y2GeC_gen_3603_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Tm4AuCl5_gen_11501_relaxed__1_relaxed.cif,0.00056473166,-0.3982493144332432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4AuCl5_gen_11501_relaxed__1_relaxed.cif,-1.9289746,Tm4AuCl5_gen_11501_relaxed__1,6.6,2.2
CrystalLLM-no-sg,formula_Tm8Ge4BC5_gen_7428_relaxed__1_relaxed.cif,-2.2098422e-05,-13.079872569989613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm8Ge4BC5_gen_7428_relaxed__1_relaxed.cif,-0.15670078,Tm8Ge4BC5_gen_7428_relaxed__1,2.0,0.9128709291752769
CrystalLLM-no-sg,formula_TlSnHgAs_gen_8178_relaxed__1_relaxed.cif,0.00061810017,-0.5244825806192897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSnHgAs_gen_8178_relaxed__1_relaxed.cif,0.0029005557,TlSnHgAs_gen_8178_relaxed__1,3.75,1.299038105676658
CrystalLLM-no-sg,formula_Y4PdRh_gen_11323_relaxed__1_relaxed.cif,-0.00014276057,-1.922046546785423e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4PdRh_gen_11323_relaxed__1_relaxed.cif,-0.8759558,Y4PdRh_gen_11323_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TmScGa2_gen_9158_relaxed__1_relaxed.cif,-0.0010931082,-4.199149734424774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmScGa2_gen_9158_relaxed__1_relaxed.cif,-0.13328543,TmScGa2_gen_9158_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_TlSb2Pb_gen_4457_relaxed__1_relaxed.cif,0.00030819327,-2.3893959481860123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSb2Pb_gen_4457_relaxed__1_relaxed.cif,0.1844568,TlSb2Pb_gen_4457_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_TmNbGa3_gen_7120_relaxed__1_relaxed.cif,0.0006757751,-0.2640777019291944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmNbGa3_gen_7120_relaxed__1_relaxed.cif,-0.48007336,TmNbGa3_gen_7120_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_Y2Ga3Si_gen_7576_relaxed__1_relaxed.cif,0.0003010109,-3.719309085080791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Ga3Si_gen_7576_relaxed__1_relaxed.cif,-0.63937855,Y2Ga3Si_gen_7576_relaxed__1,4.166666666666667,3.2360813064912666
CrystalLLM-no-sg,formula_Zn2Cu_gen_1153_relaxed__1_relaxed.cif,-0.00070429966,-1.20211200351969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2Cu_gen_1153_relaxed__1_relaxed.cif,-0.084026,Zn2Cu_gen_1153_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YbTm5MnSb2_gen_4372_relaxed__1_relaxed.cif,-0.00068087876,-1.3846350859763876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YbTm5MnSb2_gen_4372_relaxed__1_relaxed.cif,-0.3834828,YbTm5MnSb2_gen_4372_relaxed__1,5.6,3.7469987990390394
CrystalLLM-no-sg,formula_Zr2Zn2Cd_gen_5358_relaxed__1_relaxed.cif,-0.00022340566,-0.8949829113612777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Zn2Cd_gen_5358_relaxed__1_relaxed.cif,-0.25920528,Zr2Zn2Cd_gen_5358_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_V2PbO6_gen_4561_relaxed__1_relaxed.cif,0.9998349,-1.4491072819714466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V2PbO6_gen_4561_relaxed__1_relaxed.cif,-2.1287878,V2PbO6_gen_4561_relaxed__1,1.7777777777777777,1.0304020550550783
CrystalLLM-no-sg,formula_Y4Cd5In3_gen_10380_relaxed__1_relaxed.cif,-0.0010148212,-1.713216999406059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Cd5In3_gen_10380_relaxed__1_relaxed.cif,-0.36409247,Y4Cd5In3_gen_10380_relaxed__1,2.5,1.3228756555322954
CrystalLLM-no-sg,formula_Y8P2HS4_gen_11870_relaxed__1_relaxed.cif,0.9984739,-1.1506199277303537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y8P2HS4_gen_11870_relaxed__1_relaxed.cif,-1.8365737,Y8P2HS4_gen_11870_relaxed__1,4.571428571428571,0.9035079029052514
CrystalLLM-no-sg,formula_Tm3Tl3SnTe8_gen_7386_relaxed__1_relaxed.cif,-9.56133e-05,-0.4747748421802795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3Tl3SnTe8_gen_7386_relaxed__1_relaxed.cif,-0.7433715,Tm3Tl3SnTe8_gen_7386_relaxed__1,3.2,1.16619037896906
CrystalLLM-no-sg,formula_TmSc3O6_gen_4219_relaxed__1_relaxed.cif,-0.0018251389,-2.257907090211403e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmSc3O6_gen_4219_relaxed__1_relaxed.cif,-3.287294,TmSc3O6_gen_4219_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Tm2CuNi_gen_10471_relaxed__1_relaxed.cif,-0.0008495711,-1.0274665906208214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2CuNi_gen_10471_relaxed__1_relaxed.cif,-0.36198738,Tm2CuNi_gen_10471_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Tm5Cd5Rh2_gen_8655_relaxed__1_relaxed.cif,-0.0005718507,-0.7852962788372604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm5Cd5Rh2_gen_8655_relaxed__1_relaxed.cif,-0.5536357,Tm5Cd5Rh2_gen_8655_relaxed__1,4.666666666666667,2.6246692913372702
CrystalLLM-no-sg,formula_ZnCu6Si_gen_6122_relaxed__1_relaxed.cif,-0.0010636114,-1.3470628058284215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCu6Si_gen_6122_relaxed__1_relaxed.cif,-0.104025766,ZnCu6Si_gen_6122_relaxed__1,8.0,2.6186146828319083
CrystalLLM-no-sg,formula_V6GeH11_gen_6332_relaxed__1_relaxed.cif,-0.0014201328,-24.274647963754106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V6GeH11_gen_6332_relaxed__1_relaxed.cif,-0.2185542,V6GeH11_gen_6332_relaxed__1,3.75,4.763139720814412
CrystalLLM-no-sg,formula_YMgGaGe_gen_8696_relaxed__1_relaxed.cif,-0.0016716272,-1.1531681578516284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMgGaGe_gen_8696_relaxed__1_relaxed.cif,-0.5553508,YMgGaGe_gen_8696_relaxed__1,4.75,2.48746859276655
CrystalLLM-no-sg,formula_YTl2_gen_6322_relaxed__1_relaxed.cif,-6.3583255e-05,-2.370915168044686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTl2_gen_6322_relaxed__1_relaxed.cif,-0.18725914,YTl2_gen_6322_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_TlSbBr4_gen_11321_relaxed__1_relaxed.cif,0.99778616,-0.2601974469592388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSbBr4_gen_11321_relaxed__1_relaxed.cif,-0.87621534,TlSbBr4_gen_11321_relaxed__1,1.4545454545454546,0.6555547773570889
CrystalLLM-no-sg,formula_TmLuTe2_gen_287_relaxed__1_relaxed.cif,-0.0004306212,-1.395028360859321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmLuTe2_gen_287_relaxed__1_relaxed.cif,-1.2901101,TmLuTe2_gen_287_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_YP2IrRu_gen_1548_relaxed__1_relaxed.cif,0.00048804283,-5.413487464542752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YP2IrRu_gen_1548_relaxed__1_relaxed.cif,-0.43648458,YP2IrRu_gen_1548_relaxed__1,2.8,0.9797958971132712
CrystalLLM-no-sg,formula_TmZrFe4_gen_5436_relaxed__1_relaxed.cif,-0.0011845008,-2.1016595216105447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmZrFe4_gen_5436_relaxed__1_relaxed.cif,0.05364664,TmZrFe4_gen_5436_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_YBi3(SO2)2_gen_11365_relaxed__1_relaxed.cif,0.0015620962,-2.261364972795395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YBi3(SO2)2_gen_11365_relaxed__1_relaxed.cif,-1.8936234,YBi3(SO2)2_gen_11365_relaxed__1,3.6,1.9078784028338913
CrystalLLM-no-sg,formula_Zn3Co_gen_7751_relaxed__1_relaxed.cif,-0.0011978559,-1.336143125112764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3Co_gen_7751_relaxed__1_relaxed.cif,-0.0013828725,Zn3Co_gen_7751_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YMg(ScSn)2_gen_2000_relaxed__1_relaxed.cif,0.000106059015,-3.3894221337366925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YMg(ScSn)2_gen_2000_relaxed__1_relaxed.cif,0.31285024,YMg(ScSn)2_gen_2000_relaxed__1,4.4,2.33238075793812
CrystalLLM-no-sg,formula_Y4Zn5Ga2Rh9_gen_4909_relaxed__1_relaxed.cif,-0.00038184226,-1.5103179673026004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Zn5Ga2Rh9_gen_4909_relaxed__1_relaxed.cif,-0.64310956,Y4Zn5Ga2Rh9_gen_4909_relaxed__1,5.2,1.6309506430300091
CrystalLLM-no-sg,formula_TmZrIn2_gen_148_relaxed__1_relaxed.cif,-0.000110488385,-1.022112227220494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmZrIn2_gen_148_relaxed__1_relaxed.cif,-0.36200908,TmZrIn2_gen_148_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_YHoMn2O8_gen_4523_relaxed__1_relaxed.cif,0.002310533,-3.730642864028463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoMn2O8_gen_4523_relaxed__1_relaxed.cif,-2.212471,YHoMn2O8_gen_4523_relaxed__1,2.5,1.3844373104863459
CrystalLLM-no-sg,formula_YIn_gen_8712_relaxed__1_relaxed.cif,0.0005174801,-0.2348819201714523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YIn_gen_8712_relaxed__1_relaxed.cif,-0.4767765,YIn_gen_8712_relaxed__1,7.0,0.0
CrystalLLM-no-sg,formula_ZrSc2_gen_292_relaxed__1_relaxed.cif,-0.00025473535,-1.047484465849327e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrSc2_gen_292_relaxed__1_relaxed.cif,0.10295433,ZrSc2_gen_292_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Yb(Bi2Au)2_gen_2302_relaxed__1_relaxed.cif,-0.0010761842,-7.126155292141703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb(Bi2Au)2_gen_2302_relaxed__1_relaxed.cif,-0.31131202,Yb(Bi2Au)2_gen_2302_relaxed__1,6.285714285714286,2.1852940772540506
CrystalLLM-no-sg,formula_Tm4TlBiSe2_gen_5391_relaxed__1_relaxed.cif,-0.0005496964,-2.43554698353784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4TlBiSe2_gen_5391_relaxed__1_relaxed.cif,-1.3677086,Tm4TlBiSe2_gen_5391_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_VCrW2_gen_5851_relaxed__1_relaxed.cif,-0.0014077425,-5.548164574921944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VCrW2_gen_5851_relaxed__1_relaxed.cif,0.96828353,VCrW2_gen_5851_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ZnCd3_gen_10551_relaxed__1_relaxed.cif,-0.0024723746,-1.145717976243424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCd3_gen_10551_relaxed__1_relaxed.cif,0.007084176,ZnCd3_gen_10551_relaxed__1,7.5,2.598076211353316
CrystalLLM-no-sg,formula_TmScSn(PbS2)5_gen_6793_relaxed__1_relaxed.cif,0.9996865,-9.13443545743929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmScSn(PbS2)5_gen_6793_relaxed__1_relaxed.cif,-1.330839,TmScSn(PbS2)5_gen_6793_relaxed__1,2.9166666666666665,1.4976833963009524
CrystalLLM-no-sg,formula_ZrInNi_gen_2205_relaxed__1_relaxed.cif,-0.00095258653,-2.2069634355773324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrInNi_gen_2205_relaxed__1_relaxed.cif,-0.16366726,ZrInNi_gen_2205_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Zr2Tl3CuSe6_gen_9253_relaxed__1_relaxed.cif,1.00126,-0.6220691046474889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Tl3CuSe6_gen_9253_relaxed__1_relaxed.cif,-0.89436865,Zr2Tl3CuSe6_gen_9253_relaxed__1,4.0,1.5491933384829668
CrystalLLM-no-sg,formula_YAuSe2_gen_63_relaxed__1_relaxed.cif,1.0055494,-0.7317501243771038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAuSe2_gen_63_relaxed__1_relaxed.cif,-1.3535498,YAuSe2_gen_63_relaxed__1,3.75,1.299038105676658
CrystalLLM-no-sg,formula_Tm3S3O2_gen_7770_relaxed__1_relaxed.cif,0.9988539,-7.436908254518765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3S3O2_gen_7770_relaxed__1_relaxed.cif,-2.3310483,Tm3S3O2_gen_7770_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_YTm(ScAs2)2_gen_7349_relaxed__1_relaxed.cif,0.0013505928,-3.543135593342995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTm(ScAs2)2_gen_7349_relaxed__1_relaxed.cif,-1.0151415,YTm(ScAs2)2_gen_7349_relaxed__1,3.5,1.5
CrystalLLM-no-sg,formula_Y2BeAl4Au3_gen_8903_relaxed__1_relaxed.cif,-0.00037170202,-1.9196115405381715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2BeAl4Au3_gen_8903_relaxed__1_relaxed.cif,-0.5388957,Y2BeAl4Au3_gen_8903_relaxed__1,5.833333333333333,1.9507833184532706
CrystalLLM-no-sg,formula_TlNiSb2_gen_10029_relaxed__1_relaxed.cif,-0.0010887496,-0.7481806994591279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlNiSb2_gen_10029_relaxed__1_relaxed.cif,-0.24118239,TlNiSb2_gen_10029_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_Y4CN_gen_11685_relaxed__1_relaxed.cif,-0.0011360124,-16.038093871655963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4CN_gen_11685_relaxed__1_relaxed.cif,0.35076347,Y4CN_gen_11685_relaxed__1,3.2,1.9390719429665317
CrystalLLM-no-sg,formula_Y4S3O5_gen_2286_relaxed__1_relaxed.cif,0.9992429,-1.917600824431524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4S3O5_gen_2286_relaxed__1_relaxed.cif,-3.0682411,Y4S3O5_gen_2286_relaxed__1,2.3636363636363638,1.0679400113155209
CrystalLLM-no-sg,formula_Tm4Mg5Cu2_gen_272_relaxed__1_relaxed.cif,-5.8092177e-05,-1.463911459533484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm4Mg5Cu2_gen_272_relaxed__1_relaxed.cif,-0.03906606,Tm4Mg5Cu2_gen_272_relaxed__1,2.8,0.8717797887081347
CrystalLLM-no-sg,formula_Y8Er2Cd_gen_4248_relaxed__1_relaxed.cif,-0.0020895116,-0.8950314923011384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y8Er2Cd_gen_4248_relaxed__1_relaxed.cif,-0.0063321143,Y8Er2Cd_gen_4248_relaxed__1,3.6363636363636362,2.9625764976000584
CrystalLLM-no-sg,formula_Tm2NiIr_gen_2852_relaxed__1_relaxed.cif,-0.0007934198,-1.2121617731454122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2NiIr_gen_2852_relaxed__1_relaxed.cif,-0.7413213,Tm2NiIr_gen_2852_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ZrZnCuPd_gen_7723_relaxed__1_relaxed.cif,-0.0008530207,-1.1647685760647823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrZnCuPd_gen_7723_relaxed__1_relaxed.cif,-0.39188826,ZrZnCuPd_gen_7723_relaxed__1,6.0,1.8708286933869707
CrystalLLM-no-sg,formula_TlSnPb2_gen_9870_relaxed__1_relaxed.cif,0.00062732026,-1.063985948923614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlSnPb2_gen_9870_relaxed__1_relaxed.cif,0.07699704,TlSnPb2_gen_9870_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_YHfNi_gen_3621_relaxed__1_relaxed.cif,-0.0012212247,-1.3670416667752388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHfNi_gen_3621_relaxed__1_relaxed.cif,-0.26963726,YHfNi_gen_3621_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Zn2AgBr5_gen_7059_relaxed__1_relaxed.cif,0.99965644,-0.1446910547814506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn2AgBr5_gen_7059_relaxed__1_relaxed.cif,-0.9189426,Zn2AgBr5_gen_7059_relaxed__1,2.5714285714285716,1.2936264483053452
CrystalLLM-no-sg,formula_ZnAgSn_gen_11091_relaxed__1_relaxed.cif,-0.0006736629,-1.918368716638281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnAgSn_gen_11091_relaxed__1_relaxed.cif,0.035334736,ZnAgSn_gen_11091_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_VZn2GeO6_gen_1308_relaxed__1_relaxed.cif,0.99797153,-0.2411437545606502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VZn2GeO6_gen_1308_relaxed__1_relaxed.cif,-1.7805717,VZn2GeO6_gen_1308_relaxed__1,2.272727272727273,1.212878551284212
CrystalLLM-no-sg,formula_YTmPI_gen_499_relaxed__1_relaxed.cif,-0.0014788024,-0.1811055468722509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTmPI_gen_499_relaxed__1_relaxed.cif,-1.5317603,YTmPI_gen_499_relaxed__1,4.0,1.224744871391589
CrystalLLM-no-sg,formula_Tm3RhPb_gen_2562_relaxed__1_relaxed.cif,-0.00019705296,-3.1125905608473494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm3RhPb_gen_2562_relaxed__1_relaxed.cif,-0.33812046,Tm3RhPb_gen_2562_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_ZnInHg_gen_5947_relaxed__1_relaxed.cif,-0.001332216,-1.0576720116468787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnInHg_gen_5947_relaxed__1_relaxed.cif,0.118478686,ZnInHg_gen_5947_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Y3MnS6_gen_514_relaxed__1_relaxed.cif,1.0009097,-0.0632485697808368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y3MnS6_gen_514_relaxed__1_relaxed.cif,-1.9656073,Y3MnS6_gen_514_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_VMoO5_gen_4773_relaxed__1_relaxed.cif,0.003076747,-0.2767080378851849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VMoO5_gen_4773_relaxed__1_relaxed.cif,-2.1737735,VMoO5_gen_4773_relaxed__1,1.8571428571428572,0.8329931278350429
CrystalLLM-no-sg,formula_TmH8Rh3_gen_1109_relaxed__1_relaxed.cif,1.0000436,-11.71478653869029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmH8Rh3_gen_1109_relaxed__1_relaxed.cif,-0.3338437,TmH8Rh3_gen_1109_relaxed__1,2.4,2.8
CrystalLLM-no-sg,formula_VPd2Rh_gen_10463_relaxed__1_relaxed.cif,-0.00023406744,-5.24186517273617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VPd2Rh_gen_10463_relaxed__1_relaxed.cif,0.20214528,VPd2Rh_gen_10463_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_V3Cd2NiGeO11_gen_3365_relaxed__1_relaxed.cif,0.9993079,-0.5309245791807806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_V3Cd2NiGeO11_gen_3365_relaxed__1_relaxed.cif,-1.8695859,V3Cd2NiGeO11_gen_3365_relaxed__1,2.25,1.14564392373896
CrystalLLM-no-sg,formula_ZnCuAg2_gen_1796_relaxed__1_relaxed.cif,-0.0005705282,-0.8666386833562243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnCuAg2_gen_1796_relaxed__1_relaxed.cif,0.0136194825,ZnCuAg2_gen_1796_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Yb_gen_5750_relaxed__1_relaxed.cif,-0.0012889765,-5.101560764086377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb_gen_5750_relaxed__1_relaxed.cif,0.078906685,Yb_gen_5750_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_ZrAgHgAu_gen_3033_relaxed__1_relaxed.cif,-0.000221923,-2.705872392860581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrAgHgAu_gen_3033_relaxed__1_relaxed.cif,-0.04127246,ZrAgHgAu_gen_3033_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ZrVCd_gen_10674_relaxed__1_relaxed.cif,3.597513e-05,-1.5092634969037872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrVCd_gen_10674_relaxed__1_relaxed.cif,0.14540422,ZrVCd_gen_10674_relaxed__1,6.666666666666667,1.885618083164127
CrystalLLM-no-sg,formula_YOsRu_gen_8014_relaxed__1_relaxed.cif,0.00054452196,-1.0900236708007167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YOsRu_gen_8014_relaxed__1_relaxed.cif,-0.26729444,YOsRu_gen_8014_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_VAgS3_gen_7559_relaxed__1_relaxed.cif,0.99851,-0.6881144475327478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VAgS3_gen_7559_relaxed__1_relaxed.cif,-0.87085366,VAgS3_gen_7559_relaxed__1,2.6,1.624807680927192
CrystalLLM-no-sg,formula_Zr2HPbN_gen_10436_relaxed__1_relaxed.cif,-0.000977993,-8.455867139782073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2HPbN_gen_10436_relaxed__1_relaxed.cif,-0.81696427,Zr2HPbN_gen_10436_relaxed__1,2.4,1.7435595774162693
CrystalLLM-no-sg,formula_Zr6RuSe3_gen_4253_relaxed__1_relaxed.cif,-0.00027175993,-1.8538086710252024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr6RuSe3_gen_4253_relaxed__1_relaxed.cif,-1.4273777,Zr6RuSe3_gen_4253_relaxed__1,4.75,2.203217344400381
CrystalLLM-no-sg,formula_ZrNb5_gen_5335_relaxed__1_relaxed.cif,0.0013505183,-3.3325788435154275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZrNb5_gen_5335_relaxed__1_relaxed.cif,0.103030205,ZrNb5_gen_5335_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YGaPb2_gen_9084_relaxed__1_relaxed.cif,-0.0011879057,-1.991196099882396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YGaPb2_gen_9084_relaxed__1_relaxed.cif,-0.28187513,YGaPb2_gen_9084_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Y2Zn3Ag_gen_1451_relaxed__1_relaxed.cif,-0.00013295561,-0.0248341431734949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Zn3Ag_gen_1451_relaxed__1_relaxed.cif,-0.38733447,Y2Zn3Ag_gen_1451_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_TlInGaI3_gen_691_relaxed__1_relaxed.cif,0.999596,-0.2702692226061083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TlInGaI3_gen_691_relaxed__1_relaxed.cif,-0.6051178,TlInGaI3_gen_691_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Y4Zn5Fe2_gen_9541_relaxed__1_relaxed.cif,-0.0012733266,-1.3911077061497126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y4Zn5Fe2_gen_9541_relaxed__1_relaxed.cif,-0.2494169,Y4Zn5Fe2_gen_9541_relaxed__1,6.333333333333333,1.7950549357115015
CrystalLLM-no-sg,formula_ZnBr3_gen_11217_relaxed__1_relaxed.cif,0.99761844,9.018570580494336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnBr3_gen_11217_relaxed__1_relaxed.cif,-0.87976086,ZnBr3_gen_11217_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_YTmTeO2_gen_11216_relaxed__1_relaxed.cif,-0.00017759949,-6.478189931002322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YTmTeO2_gen_11216_relaxed__1_relaxed.cif,-2.6099203,YTmTeO2_gen_11216_relaxed__1,3.0,2.6076809620810595
CrystalLLM-no-sg,formula_Y8Zn2In_gen_6555_relaxed__1_relaxed.cif,-0.002185233,-2.49047781669376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y8Zn2In_gen_6555_relaxed__1_relaxed.cif,0.14696172,Y8Zn2In_gen_6555_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_Y2NiPt_gen_1869_relaxed__1_relaxed.cif,-0.00034092367,-0.0134127669819027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2NiPt_gen_1869_relaxed__1_relaxed.cif,-0.85885274,Y2NiPt_gen_1869_relaxed__1,7.5,0.8660254037844386
CrystalLLM-no-sg,formula_Zr2TlHg_gen_9539_relaxed__1_relaxed.cif,-0.00054004043,-6.650172457230367e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2TlHg_gen_9539_relaxed__1_relaxed.cif,-0.14540093,Zr2TlHg_gen_9539_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_YBe9Ir2_gen_4415_relaxed__1_relaxed.cif,-0.0018466897,-7.647182856841083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YBe9Ir2_gen_4415_relaxed__1_relaxed.cif,-0.3507936,YBe9Ir2_gen_4415_relaxed__1,4.5,4.272001872658765
CrystalLLM-no-sg,formula_YSi2Se7_gen_442_relaxed__1_relaxed.cif,0.99781334,-0.0658820265682606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YSi2Se7_gen_442_relaxed__1_relaxed.cif,-0.99770856,YSi2Se7_gen_442_relaxed__1,2.6,1.6852299546352718
CrystalLLM-no-sg,formula_Zn5GaCu2Ag3_gen_9357_relaxed__1_relaxed.cif,-0.00025643408,-0.0869754250337371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn5GaCu2Ag3_gen_9357_relaxed__1_relaxed.cif,-0.0664187,Zn5GaCu2Ag3_gen_9357_relaxed__1,9.666666666666666,1.4142135623730951
CrystalLLM-no-sg,formula_YHoZn2_gen_4736_relaxed__1_relaxed.cif,-0.0014739931,-2.6157640284758203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YHoZn2_gen_4736_relaxed__1_relaxed.cif,1.0126284,YHoZn2_gen_4736_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_Y6In2Ga_gen_11601_relaxed__1_relaxed.cif,-0.00064020604,-0.5564927645712643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y6In2Ga_gen_11601_relaxed__1_relaxed.cif,-0.4207046,Y6In2Ga_gen_11601_relaxed__1,7.0,2.309401076758503
CrystalLLM-no-sg,formula_TmHg2Bi_gen_6000_relaxed__1_relaxed.cif,-0.0024933107,-1.3935617587931914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmHg2Bi_gen_6000_relaxed__1_relaxed.cif,-0.14959425,TmHg2Bi_gen_6000_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_VNi6Sn_gen_486_relaxed__1_relaxed.cif,0.0003845431,-8.272139446625127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_VNi6Sn_gen_486_relaxed__1_relaxed.cif,-0.20817284,VNi6Sn_gen_486_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Y2Al3_gen_9499_relaxed__1_relaxed.cif,-1.180917e-05,-3.456857032452662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2Al3_gen_9499_relaxed__1_relaxed.cif,0.7708304,Y2Al3_gen_9499_relaxed__1,3.2,0.9797958971132713
CrystalLLM-no-sg,formula_Yb2CuIrO6_gen_407_relaxed__1_relaxed.cif,-0.0028319433,-0.5196884822213892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Yb2CuIrO6_gen_407_relaxed__1_relaxed.cif,-2.2104912,Yb2CuIrO6_gen_407_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Zr2Tl2F11_gen_4281_relaxed__1_relaxed.cif,1.0004072,-6.496290402697606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2Tl2F11_gen_4281_relaxed__1_relaxed.cif,-3.0565894,Zr2Tl2F11_gen_4281_relaxed__1,2.25,1.5612494995995996
CrystalLLM-no-sg,formula_Zn3Ag2Au7_gen_10051_relaxed__1_relaxed.cif,0.0009739734,-1.0632057210175496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zn3Ag2Au7_gen_10051_relaxed__1_relaxed.cif,-0.087277845,Zn3Ag2Au7_gen_10051_relaxed__1,6.0,1.0
CrystalLLM-no-sg,formula_TmSi2Ru_gen_7313_relaxed__1_relaxed.cif,-0.0008479431,-2.796747402211812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmSi2Ru_gen_7313_relaxed__1_relaxed.cif,-0.50995636,TmSi2Ru_gen_7313_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_Zr2TaRe_gen_123_relaxed__1_relaxed.cif,0.0006393753,-1.040223960751611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr2TaRe_gen_123_relaxed__1_relaxed.cif,-0.10353147,Zr2TaRe_gen_123_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_YAl(GaNi2)2_gen_2019_relaxed__1_relaxed.cif,-0.0013826266,-2.6298654873584204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YAl(GaNi2)2_gen_2019_relaxed__1_relaxed.cif,-0.44244894,YAl(GaNi2)2_gen_2019_relaxed__1,5.25,4.085033659592048
CrystalLLM-no-sg,formula_ZnGaCu_gen_4916_relaxed__1_relaxed.cif,-0.0008116253,-0.1166189006786312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnGaCu_gen_4916_relaxed__1_relaxed.cif,-0.041279987,ZnGaCu_gen_4916_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_YZrS3_gen_3139_relaxed__1_relaxed.cif,1.0077469,-0.6680046624235974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_YZrS3_gen_3139_relaxed__1_relaxed.cif,-2.147063,YZrS3_gen_3139_relaxed__1,4.4,1.019803902718557
CrystalLLM-no-sg,formula_Tm2Ru2C3_gen_8221_relaxed__1_relaxed.cif,-0.0005136579,-8.086794413196396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Tm2Ru2C3_gen_8221_relaxed__1_relaxed.cif,-0.21022476,Tm2Ru2C3_gen_8221_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_Y2ZnPt2_gen_9613_relaxed__1_relaxed.cif,-0.00060142577,-1.5209727105172703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Y2ZnPt2_gen_9613_relaxed__1_relaxed.cif,-0.91157377,Y2ZnPt2_gen_9613_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_TmScPtRh_gen_11897_relaxed__1_relaxed.cif,0.000397034,-3.0277900738342827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmScPtRh_gen_11897_relaxed__1_relaxed.cif,-0.12652344,TmScPtRh_gen_11897_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_TmFeCoGe2_gen_2836_relaxed__1_relaxed.cif,-0.0007468462,-2.5376833965214565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_TmFeCoGe2_gen_2836_relaxed__1_relaxed.cif,-0.15784214,TmFeCoGe2_gen_2836_relaxed__1,2.4,0.4898979485566356
CrystalLLM-no-sg,formula_Zr5Cu_gen_9621_relaxed__1_relaxed.cif,0.0004457608,-9.293276318709985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_Zr5Cu_gen_9621_relaxed__1_relaxed.cif,-0.034834012,Zr5Cu_gen_9621_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_ZnGa2Ni3_gen_6919_relaxed__1_relaxed.cif,-0.000861872,-2.556056559160498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu3_part2/formula_ZnGa2Ni3_gen_6919_relaxed__1_relaxed.cif,0.20429033,ZnGa2Ni3_gen_6919_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Na(TlBr2)3_gen_11144_relaxed__1_relaxed.cif,0.9986105,-0.5211986730160151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(TlBr2)3_gen_11144_relaxed__1_relaxed.cif,-1.4458263,Na(TlBr2)3_gen_11144_relaxed__1,4.8,3.6000000000000005
CrystalLLM-no-sg,formula_MnTl2(HgI2)3_gen_3844_relaxed__1_relaxed.cif,0.9991051,-0.3810704499881925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTl2(HgI2)3_gen_3844_relaxed__1_relaxed.cif,-0.6183919,MnTl2(HgI2)3_gen_3844_relaxed__1,2.5,1.4433756729740645
CrystalLLM-no-sg,formula_Na2TlIn4Hg11_gen_571_relaxed__1_relaxed.cif,-0.0007853061,-1.253270822314282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlIn4Hg11_gen_571_relaxed__1_relaxed.cif,-0.04691714,Na2TlIn4Hg11_gen_571_relaxed__1,6.2,2.3579652245103193
CrystalLLM-no-sg,formula_LiMnRh2_gen_11534_relaxed__1_relaxed.cif,-0.0011982322,-1.340878896103318e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnRh2_gen_11534_relaxed__1_relaxed.cif,-0.22571428,LiMnRh2_gen_11534_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na5Ga5Ge4_gen_171_relaxed__1_relaxed.cif,-0.0012294687,-0.0666577871337561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Ga5Ge4_gen_171_relaxed__1_relaxed.cif,-0.16066569,Na5Ga5Ge4_gen_171_relaxed__1,5.5,2.0959143930173156
CrystalLLM-no-sg,formula_Na2LiTaS4_gen_4966_relaxed__1_relaxed.cif,-0.0015316382,-3.3705147541580667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2LiTaS4_gen_4966_relaxed__1_relaxed.cif,-1.3347343,Na2LiTaS4_gen_4966_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_MgSc2Cd_gen_2883_relaxed__1_relaxed.cif,-0.0013133362,5.55547348207614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSc2Cd_gen_2883_relaxed__1_relaxed.cif,-0.14752273,MgSc2Cd_gen_2883_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_MgTi(MoO3)2_gen_5195_relaxed__1_relaxed.cif,0.9964043,-1.722592210256762e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTi(MoO3)2_gen_5195_relaxed__1_relaxed.cif,-2.149934,MgTi(MoO3)2_gen_5195_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_MgPd2_gen_8797_relaxed__1_relaxed.cif,-0.0011421666,-1.019656365902836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgPd2_gen_8797_relaxed__1_relaxed.cif,-0.6425596,MgPd2_gen_8797_relaxed__1,8.666666666666666,0.4714045207910317
CrystalLLM-no-sg,formula_Na(CdHg)2_gen_1208_relaxed__1_relaxed.cif,-0.0021460392,-0.2201531731234011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(CdHg)2_gen_1208_relaxed__1_relaxed.cif,-0.16128623,Na(CdHg)2_gen_1208_relaxed__1,7.6,2.5768197453450252
CrystalLLM-no-sg,formula_MgZnCd_gen_6554_relaxed__1_relaxed.cif,-0.0014158003,-1.0002062547321209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZnCd_gen_6554_relaxed__1_relaxed.cif,-0.1448667,MgZnCd_gen_6554_relaxed__1,7.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_Mg2GaNi2_gen_2585_relaxed__1_relaxed.cif,-0.00088385865,-5.873682443987058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2GaNi2_gen_2585_relaxed__1_relaxed.cif,-0.32811517,Mg2GaNi2_gen_2585_relaxed__1,5.2,2.3151673805580453
CrystalLLM-no-sg,formula_MgMn2FeO4_gen_8347_relaxed__1_relaxed.cif,0.99911237,-1.882022233160265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgMn2FeO4_gen_8347_relaxed__1_relaxed.cif,-2.0227926,MgMn2FeO4_gen_8347_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MnV3Au_gen_565_relaxed__1_relaxed.cif,-0.0012941472,-4.400141442510405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnV3Au_gen_565_relaxed__1_relaxed.cif,1.7521014,MnV3Au_gen_565_relaxed__1,2.8,1.9390719429665317
CrystalLLM-no-sg,formula_Mg2AlNi2_gen_9936_relaxed__1_relaxed.cif,-0.00037504733,-1.432386220893829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2AlNi2_gen_9936_relaxed__1_relaxed.cif,-0.3367291,Mg2AlNi2_gen_9936_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_Mg6GaGe_gen_5557_relaxed__1_relaxed.cif,-0.001447618,-1.742100190923609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg6GaGe_gen_5557_relaxed__1_relaxed.cif,-0.13448004,Mg6GaGe_gen_5557_relaxed__1,3.3,1.1874342087037917
CrystalLLM-no-sg,formula_MnAl4CuS8_gen_10421_relaxed__1_relaxed.cif,1.0000887,-0.1074528617817369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAl4CuS8_gen_10421_relaxed__1_relaxed.cif,-1.1270846,MnAl4CuS8_gen_10421_relaxed__1,3.2857142857142856,0.7953949089757174
CrystalLLM-no-sg,formula_LiPF6_gen_11114_relaxed__1_relaxed.cif,1.001922,-1.1191222996917831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPF6_gen_11114_relaxed__1_relaxed.cif,-2.927446,LiPF6_gen_11114_relaxed__1,2.25,2.165063509461097
CrystalLLM-no-sg,formula_Na2O2_gen_11906_relaxed__1_relaxed.cif,-0.0011733696,-1.5396245565211406e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2O2_gen_11906_relaxed__1_relaxed.cif,-1.2967671,Na2O2_gen_11906_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_MgTl3Zn(RhO4)3_gen_10112_relaxed__1_relaxed.cif,0.99821687,-0.0495293406304978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTl3Zn(RhO4)3_gen_10112_relaxed__1_relaxed.cif,-1.3120072,MgTl3Zn(RhO4)3_gen_10112_relaxed__1,3.4,1.3928388277184118
CrystalLLM-no-sg,formula_MgMnRh2_gen_8167_relaxed__1_relaxed.cif,-0.0017293729,-4.5259494774397894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgMnRh2_gen_8167_relaxed__1_relaxed.cif,-0.37141603,MgMnRh2_gen_8167_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na2Zr(CuSe2)2_gen_7200_relaxed__1_relaxed.cif,0.00063191727,-0.2629517703414561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Zr(CuSe2)2_gen_7200_relaxed__1_relaxed.cif,-1.0165665,Na2Zr(CuSe2)2_gen_7200_relaxed__1,3.111111111111111,2.282515398241571
CrystalLLM-no-sg,formula_MgZnAg4_gen_5872_relaxed__1_relaxed.cif,-8.1814826e-05,-1.673571854497155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZnAg4_gen_5872_relaxed__1_relaxed.cif,-0.08067498,MgZnAg4_gen_5872_relaxed__1,9.166666666666666,4.487637339278753
CrystalLLM-no-sg,formula_Mg2Ga_gen_1159_relaxed__1_relaxed.cif,-0.00013566017,-1.552027346101887e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Ga_gen_1159_relaxed__1_relaxed.cif,-0.13196217,Mg2Ga_gen_1159_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na4LaCe3Se8_gen_7448_relaxed__1_relaxed.cif,-0.00044394284,-1.6405648485051632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4LaCe3Se8_gen_7448_relaxed__1_relaxed.cif,-1.4716798,Na4LaCe3Se8_gen_7448_relaxed__1,7.25,1.6770509831248424
CrystalLLM-no-sg,formula_Mg4Ag2Pb5_gen_5638_relaxed__1_relaxed.cif,-0.0012478232,-1.1547683884269444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg4Ag2Pb5_gen_5638_relaxed__1_relaxed.cif,-0.029287457,Mg4Ag2Pb5_gen_5638_relaxed__1,6.333333333333333,2.896357866163794
CrystalLLM-no-sg,formula_LiY2HfAl_gen_215_relaxed__1_relaxed.cif,-0.001910083,-3.887989514878737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiY2HfAl_gen_215_relaxed__1_relaxed.cif,0.48521736,LiY2HfAl_gen_215_relaxed__1,4.0,4.0
CrystalLLM-no-sg,formula_Mg7Cd5_gen_3743_relaxed__1_relaxed.cif,-0.00015891716,-2.156116547525373e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg7Cd5_gen_3743_relaxed__1_relaxed.cif,-0.06532949,Mg7Cd5_gen_3743_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MgTiNbV4O11_gen_10619_relaxed__1_relaxed.cif,0.9998615,-0.1750052352769766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTiNbV4O11_gen_10619_relaxed__1_relaxed.cif,-2.7202141,MgTiNbV4O11_gen_10619_relaxed__1,3.8,1.3638181696985856
CrystalLLM-no-sg,formula_LiY(AgI3)2_gen_7617_relaxed__1_relaxed.cif,1.0001572,-0.0163360874274337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiY(AgI3)2_gen_7617_relaxed__1_relaxed.cif,-1.0756464,LiY(AgI3)2_gen_7617_relaxed__1,4.4,1.9078784028338915
CrystalLLM-no-sg,formula_Na6Tl6PbAu_gen_8665_relaxed__1_relaxed.cif,-0.0012460537,-0.7373039799665771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na6Tl6PbAu_gen_8665_relaxed__1_relaxed.cif,-0.17757592,Na6Tl6PbAu_gen_8665_relaxed__1,8.666666666666666,3.2489314482696545
CrystalLLM-no-sg,formula_MnHgPdAu_gen_9018_relaxed__1_relaxed.cif,-0.0010124817,-0.0299802186657802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnHgPdAu_gen_9018_relaxed__1_relaxed.cif,-0.05590248,MnHgPdAu_gen_9018_relaxed__1,7.5,3.3541019662496847
CrystalLLM-no-sg,formula_MgAgAu4_gen_2196_relaxed__1_relaxed.cif,0.00039563328,-0.7671440833505698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAgAu4_gen_2196_relaxed__1_relaxed.cif,-0.09007792,MgAgAu4_gen_2196_relaxed__1,7.25,1.299038105676658
CrystalLLM-no-sg,formula_Na(CdAg)2_gen_7821_relaxed__1_relaxed.cif,-0.0018598959,-0.2282427909821146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(CdAg)2_gen_7821_relaxed__1_relaxed.cif,-0.08927462,Na(CdAg)2_gen_7821_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_LiTm4Si6Os5_gen_9617_relaxed__1_relaxed.cif,-0.00037976354,-2.669657158008301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTm4Si6Os5_gen_9617_relaxed__1_relaxed.cif,-0.6788825,LiTm4Si6Os5_gen_9617_relaxed__1,5.133333333333334,1.667999467092907
CrystalLLM-no-sg,formula_LiMg2Pd_gen_2823_relaxed__1_relaxed.cif,-0.00067859143,-0.922862816753671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMg2Pd_gen_2823_relaxed__1_relaxed.cif,-0.2659146,LiMg2Pd_gen_2823_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_Mg2AlPt2_gen_8693_relaxed__1_relaxed.cif,-0.0010979809,-0.6831385969404833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2AlPt2_gen_8693_relaxed__1_relaxed.cif,-0.80722594,Mg2AlPt2_gen_8693_relaxed__1,5.2,0.7483314773547882
CrystalLLM-no-sg,formula_LuTlInAg_gen_11487_relaxed__1_relaxed.cif,7.2639436e-05,-1.867946749082752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuTlInAg_gen_11487_relaxed__1_relaxed.cif,-0.019957617,LuTlInAg_gen_11487_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Mg2Ir3Ru_gen_2480_relaxed__1_relaxed.cif,0.00056592,-1.2764342556601584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Ir3Ru_gen_2480_relaxed__1_relaxed.cif,-0.11065526,Mg2Ir3Ru_gen_2480_relaxed__1,3.0,5.545268253204709
CrystalLLM-no-sg,formula_Na7Ta3(NO4)2_gen_1282_relaxed__1_relaxed.cif,0.997602,-0.1305035465904825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na7Ta3(NO4)2_gen_1282_relaxed__1_relaxed.cif,-1.8710641,Na7Ta3(NO4)2_gen_1282_relaxed__1,2.3,1.0999999999999999
CrystalLLM-no-sg,formula_LiYbCuRh_gen_11813_relaxed__1_relaxed.cif,0.0012480542,-3.632653107607681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYbCuRh_gen_11813_relaxed__1_relaxed.cif,-0.16391772,LiYbCuRh_gen_11813_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MnZnN2_gen_8786_relaxed__1_relaxed.cif,-0.0007106848,-0.5357864065385968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZnN2_gen_8786_relaxed__1_relaxed.cif,-0.30353653,MnZnN2_gen_8786_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_LiSm(SiNi)2_gen_7376_relaxed__1_relaxed.cif,-6.981939e-05,-8.078009026715108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSm(SiNi)2_gen_7376_relaxed__1_relaxed.cif,-0.068704985,LiSm(SiNi)2_gen_7376_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_MoPd4W_gen_6534_relaxed__1_relaxed.cif,-0.00023040548,-0.839140243489802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MoPd4W_gen_6534_relaxed__1_relaxed.cif,-0.0813032,MoPd4W_gen_6534_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MnNi8_gen_4785_relaxed__1_relaxed.cif,-0.0028787628,-5.713198535847741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnNi8_gen_4785_relaxed__1_relaxed.cif,0.66839874,MnNi8_gen_4785_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiRu_gen_5932_relaxed__1_relaxed.cif,-0.0019270703,-5.028571120170171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiRu_gen_5932_relaxed__1_relaxed.cif,0.5575272,LiRu_gen_5932_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na2LiGaSb2_gen_1138_relaxed__1_relaxed.cif,0.0051144585,-0.4405694127111527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2LiGaSb2_gen_1138_relaxed__1_relaxed.cif,-0.3463274,Na2LiGaSb2_gen_1138_relaxed__1,8.0,2.6186146828319083
CrystalLLM-no-sg,formula_MgTlIn2_gen_7833_relaxed__1_relaxed.cif,-0.0015246347,-0.4614200956267787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTlIn2_gen_7833_relaxed__1_relaxed.cif,-0.0699417,MgTlIn2_gen_7833_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_LiPr2MgTe4_gen_11030_relaxed__1_relaxed.cif,1.0001731,-0.0286871907533479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr2MgTe4_gen_11030_relaxed__1_relaxed.cif,-1.4678738,LiPr2MgTe4_gen_11030_relaxed__1,3.75,1.7853571071357126
CrystalLLM-no-sg,formula_Na2AgSb4Pt3_gen_4612_relaxed__1_relaxed.cif,-0.0012510493,-1.5562154206546557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2AgSb4Pt3_gen_4612_relaxed__1_relaxed.cif,-0.43306834,Na2AgSb4Pt3_gen_4612_relaxed__1,5.0,1.5491933384829668
CrystalLLM-no-sg,formula_MnTl2SnSe4_gen_5883_relaxed__1_relaxed.cif,0.0011764392,-0.7089872296182563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTl2SnSe4_gen_5883_relaxed__1_relaxed.cif,-0.45404074,MnTl2SnSe4_gen_5883_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_LiNdHo2_gen_5293_relaxed__1_relaxed.cif,-0.0022142902,-2.4415977736490526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNdHo2_gen_5293_relaxed__1_relaxed.cif,0.0025506318,LiNdHo2_gen_5293_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Na2InFeO4_gen_9634_relaxed__1_relaxed.cif,0.99864054,-6.561612421266741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2InFeO4_gen_9634_relaxed__1_relaxed.cif,-1.6385475,Na2InFeO4_gen_9634_relaxed__1,4.25,2.277608394786075
CrystalLLM-no-sg,formula_MnHgAsO4_gen_10749_relaxed__1_relaxed.cif,0.9988357,-2.232965291929788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnHgAsO4_gen_10749_relaxed__1_relaxed.cif,-1.4113858,MnHgAsO4_gen_10749_relaxed__1,2.0,0.9258200997725514
CrystalLLM-no-sg,formula_MgPbF6_gen_10317_relaxed__1_relaxed.cif,1.0000975,-0.4990041206086352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgPbF6_gen_10317_relaxed__1_relaxed.cif,-2.8276343,MgPbF6_gen_10317_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_MgTiSn_gen_9591_relaxed__1_relaxed.cif,0.001050923,-1.5309351710452802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTiSn_gen_9591_relaxed__1_relaxed.cif,-0.21270424,MgTiSn_gen_9591_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LiTa(NiP)2_gen_11587_relaxed__1_relaxed.cif,-0.0006287396,-1.3477914423644053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTa(NiP)2_gen_11587_relaxed__1_relaxed.cif,-0.7031331,LiTa(NiP)2_gen_11587_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-no-sg,formula_Mn3Tl2I11_gen_9863_relaxed__1_relaxed.cif,1.0013527,-0.3330940474154639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3Tl2I11_gen_9863_relaxed__1_relaxed.cif,-0.71021545,Mn3Tl2I11_gen_9863_relaxed__1,2.125,1.5761900266148114
CrystalLLM-no-sg,formula_LuBPd5_gen_3188_relaxed__1_relaxed.cif,-0.0001799427,-0.8155621307457667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuBPd5_gen_3188_relaxed__1_relaxed.cif,-0.5585952,LuBPd5_gen_3188_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-no-sg,formula_Na2SrTl8_gen_146_relaxed__1_relaxed.cif,-0.0019824915,5.3173451563540526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SrTl8_gen_146_relaxed__1_relaxed.cif,-0.25337958,Na2SrTl8_gen_146_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_MnAlRh2_gen_3660_relaxed__1_relaxed.cif,-0.0015408732,9.834084000088481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAlRh2_gen_3660_relaxed__1_relaxed.cif,-0.6429666,MnAlRh2_gen_3660_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LuRh4Pb_gen_11331_relaxed__1_relaxed.cif,-0.0017947443,-1.5133529686853178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuRh4Pb_gen_11331_relaxed__1_relaxed.cif,-0.35915047,LuRh4Pb_gen_11331_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Lu(SiPt)2_gen_10411_relaxed__1_relaxed.cif,-0.00050581247,-0.3794875441337446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu(SiPt)2_gen_10411_relaxed__1_relaxed.cif,-1.2262107,Lu(SiPt)2_gen_10411_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na4B5P2C_gen_4623_relaxed__1_relaxed.cif,0.00024263188,-0.1017102978372493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4B5P2C_gen_4623_relaxed__1_relaxed.cif,0.027307808,Na4B5P2C_gen_4623_relaxed__1,2.6363636363636362,1.0679400113155209
CrystalLLM-no-sg,formula_Mg2CdTeO6_gen_6222_relaxed__1_relaxed.cif,1.0005766,-0.2436416208617251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2CdTeO6_gen_6222_relaxed__1_relaxed.cif,-1.7915022,Mg2CdTeO6_gen_6222_relaxed__1,2.888888888888889,1.4487116456005886
CrystalLLM-no-sg,formula_Mg2HgCl6_gen_9303_relaxed__1_relaxed.cif,1.0007055,-2.6886179204527862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2HgCl6_gen_9303_relaxed__1_relaxed.cif,-1.6929665,Mg2HgCl6_gen_9303_relaxed__1,2.2222222222222223,1.030402055055078
CrystalLLM-no-sg,formula_LiPrTe_gen_6622_relaxed__1_relaxed.cif,0.0011278056,-0.7755411241791345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrTe_gen_6622_relaxed__1_relaxed.cif,-1.6311996,LiPrTe_gen_6622_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgNi2HPd_gen_10292_relaxed__1_relaxed.cif,0.00019389018,-1.883474297307191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgNi2HPd_gen_10292_relaxed__1_relaxed.cif,-0.3417081,MgNi2HPd_gen_10292_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_LiSmZnRh2_gen_4449_relaxed__1_relaxed.cif,-0.00085263327,-1.5458587168296278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSmZnRh2_gen_4449_relaxed__1_relaxed.cif,-0.45453894,LiSmZnRh2_gen_4449_relaxed__1,3.4,1.7435595774162693
CrystalLLM-no-sg,formula_MgCdPbF6_gen_4247_relaxed__1_relaxed.cif,1.0008217,-0.1207694448418437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCdPbF6_gen_4247_relaxed__1_relaxed.cif,-2.9386723,MgCdPbF6_gen_4247_relaxed__1,2.625,1.9324531042175384
CrystalLLM-no-sg,formula_LiTl(AgCl3)2_gen_618_relaxed__1_relaxed.cif,0.0007239878,-1.1902369592390314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTl(AgCl3)2_gen_618_relaxed__1_relaxed.cif,-1.1879833,LiTl(AgCl3)2_gen_618_relaxed__1,2.2222222222222223,1.314684396244359
CrystalLLM-no-sg,formula_Na2TmAgF6_gen_6154_relaxed__1_relaxed.cif,1.002145,-0.9590611818920104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TmAgF6_gen_6154_relaxed__1_relaxed.cif,-3.1564493,Na2TmAgF6_gen_6154_relaxed__1,3.0,1.5491933384829668
CrystalLLM-no-sg,formula_Mg2Zr3VN6_gen_9474_relaxed__1_relaxed.cif,-0.00199458,-9.329078275275648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Zr3VN6_gen_9474_relaxed__1_relaxed.cif,-0.5270719,Mg2Zr3VN6_gen_9474_relaxed__1,2.5714285714285716,3.7361990944634345
CrystalLLM-no-sg,formula_Na(Dy3Te4)2_gen_6881_relaxed__1_relaxed.cif,1.0000521,-0.3993991162372418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(Dy3Te4)2_gen_6881_relaxed__1_relaxed.cif,-1.421633,Na(Dy3Te4)2_gen_6881_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_LiZrAg4_gen_6220_relaxed__1_relaxed.cif,0.0005459115,-1.97905693182923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZrAg4_gen_6220_relaxed__1_relaxed.cif,-0.15356481,LiZrAg4_gen_6220_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Mg2Zn2Cd2In_gen_5088_relaxed__1_relaxed.cif,-0.0007586442,-1.5036376500799007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Zn2Cd2In_gen_5088_relaxed__1_relaxed.cif,-0.068431266,Mg2Zn2Cd2In_gen_5088_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_LiSmY5TlS10_gen_7695_relaxed__1_relaxed.cif,0.124424994,-0.9993767900212812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSmY5TlS10_gen_7695_relaxed__1_relaxed.cif,-1.8263774,LiSmY5TlS10_gen_7695_relaxed__1,3.611111111111111,1.4196591487978485
CrystalLLM-no-sg,formula_Na5(RhO)3_gen_3800_relaxed__1_relaxed.cif,-0.0015698075,-8.883457746320824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5(RhO)3_gen_3800_relaxed__1_relaxed.cif,-0.754568,Na5(RhO)3_gen_3800_relaxed__1,2.5454545454545454,1.5587661999529316
CrystalLLM-no-sg,formula_MnFePt2_gen_10148_relaxed__1_relaxed.cif,-0.0017413646,-1.1041059266244633e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnFePt2_gen_10148_relaxed__1_relaxed.cif,-0.27566984,MnFePt2_gen_10148_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na3La5Rh2_gen_3020_relaxed__1_relaxed.cif,-0.0013536029,-1.4031504674190949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3La5Rh2_gen_3020_relaxed__1_relaxed.cif,-0.111237034,Na3La5Rh2_gen_3020_relaxed__1,5.555555555555555,3.303570832737446
CrystalLLM-no-sg,formula_LuMg3_gen_5426_relaxed__1_relaxed.cif,-0.00026693195,6.103067637384556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuMg3_gen_5426_relaxed__1_relaxed.cif,-0.007583514,LuMg3_gen_5426_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Mn7Al_gen_7227_relaxed__1_relaxed.cif,-0.0021659061,-2.1923856452729256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn7Al_gen_7227_relaxed__1_relaxed.cif,0.76044416,Mn7Al_gen_7227_relaxed__1,4.5,1.118033988749895
CrystalLLM-no-sg,formula_Na3Y4ErTe8_gen_4721_relaxed__1_relaxed.cif,1.0003519,-0.5267542909412598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Y4ErTe8_gen_4721_relaxed__1_relaxed.cif,-1.490492,Na3Y4ErTe8_gen_4721_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_LuHfZn2_gen_11799_relaxed__1_relaxed.cif,-0.001869142,-7.534712513552225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuHfZn2_gen_11799_relaxed__1_relaxed.cif,-0.31785035,LuHfZn2_gen_11799_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_MgInGa_gen_2997_relaxed__1_relaxed.cif,-0.0010823011,-1.2382707613950763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgInGa_gen_2997_relaxed__1_relaxed.cif,-0.09972283,MgInGa_gen_2997_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Na3HgAu2_gen_2279_relaxed__1_relaxed.cif,-0.0029365942,-0.381852710059101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3HgAu2_gen_2279_relaxed__1_relaxed.cif,-0.35938358,Na3HgAu2_gen_2279_relaxed__1,9.666666666666666,0.4714045207910317
CrystalLLM-no-sg,formula_Lu2CdPt_gen_11003_relaxed__1_relaxed.cif,-0.0004748851,-1.9699600124460936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2CdPt_gen_11003_relaxed__1_relaxed.cif,-0.4688898,Lu2CdPt_gen_11003_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_LiMnGe2_gen_3333_relaxed__1_relaxed.cif,-0.00025705248,-3.105179682420496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnGe2_gen_3333_relaxed__1_relaxed.cif,-0.120869294,LiMnGe2_gen_3333_relaxed__1,4.0,2.8284271247461903
CrystalLLM-no-sg,formula_LiTl4Cu3S4_gen_8612_relaxed__1_relaxed.cif,0.00575345,-1.62905343723713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTl4Cu3S4_gen_8612_relaxed__1_relaxed.cif,-0.11350624,LiTl4Cu3S4_gen_8612_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_LiTmPb_gen_6243_relaxed__1_relaxed.cif,0.0011708587,-0.6072950240442626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTmPb_gen_6243_relaxed__1_relaxed.cif,-0.42910624,LiTmPb_gen_6243_relaxed__1,8.0,2.943920288775949
CrystalLLM-no-sg,formula_LiTm2Cl4_gen_6805_relaxed__1_relaxed.cif,-0.00020482391,-1.4028477475278776e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTm2Cl4_gen_6805_relaxed__1_relaxed.cif,-2.122351,LiTm2Cl4_gen_6805_relaxed__1,4.0,1.7728105208558367
CrystalLLM-no-sg,formula_Mn7O4F7_gen_7470_relaxed__1_relaxed.cif,1.0000839,-0.9837204917574948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn7O4F7_gen_7470_relaxed__1_relaxed.cif,-2.4907215,Mn7O4F7_gen_7470_relaxed__1,2.888888888888889,1.0999438818457405
CrystalLLM-no-sg,formula_LiYPbAu_gen_8688_relaxed__1_relaxed.cif,-0.0009827204,-3.3233954231820872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYPbAu_gen_8688_relaxed__1_relaxed.cif,-0.27302602,LiYPbAu_gen_8688_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiLaZnGe2_gen_7089_relaxed__1_relaxed.cif,-0.00090210885,-1.0368522239228086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaZnGe2_gen_7089_relaxed__1_relaxed.cif,-0.514235,LiLaZnGe2_gen_7089_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_MgMn(RuO4)2_gen_10914_relaxed__1_relaxed.cif,0.99934053,-0.1608422829757628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgMn(RuO4)2_gen_10914_relaxed__1_relaxed.cif,-1.6137226,MgMn(RuO4)2_gen_10914_relaxed__1,2.0833333333333335,1.1873172373979173
CrystalLLM-no-sg,formula_LiNd2Ho_gen_6776_relaxed__1_relaxed.cif,-0.0014334545,-5.31577445348016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNd2Ho_gen_6776_relaxed__1_relaxed.cif,0.03423886,LiNd2Ho_gen_6776_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Mg2InPd3_gen_11800_relaxed__1_relaxed.cif,-0.00035696104,-3.086522899306825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2InPd3_gen_11800_relaxed__1_relaxed.cif,-0.43426323,Mg2InPd3_gen_11800_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_Na2LaPr_gen_10750_relaxed__1_relaxed.cif,-0.0011280514,-8.328381693561438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2LaPr_gen_10750_relaxed__1_relaxed.cif,0.42558363,Na2LaPr_gen_10750_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_MgAl2Ag_gen_1547_relaxed__1_relaxed.cif,9.319931e-05,-0.1119799006338968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAl2Ag_gen_1547_relaxed__1_relaxed.cif,-0.10737288,MgAl2Ag_gen_1547_relaxed__1,6.5,2.958039891549808
CrystalLLM-no-sg,formula_LiSm(ScPt2)2_gen_5340_relaxed__1_relaxed.cif,-0.0011120513,-3.246204496212694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSm(ScPt2)2_gen_5340_relaxed__1_relaxed.cif,-0.98171043,LiSm(ScPt2)2_gen_5340_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Na3Tb2ScO6_gen_776_relaxed__1_relaxed.cif,0.0030342303,-5.990654534019487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Tb2ScO6_gen_776_relaxed__1_relaxed.cif,-2.5820146,Na3Tb2ScO6_gen_776_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiY2Ga_gen_9472_relaxed__1_relaxed.cif,-0.002126094,-7.419874264260523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiY2Ga_gen_9472_relaxed__1_relaxed.cif,-0.34307498,LiY2Ga_gen_9472_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Mg2MnNi3_gen_7853_relaxed__1_relaxed.cif,8.672848e-05,-1.893514647597517e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2MnNi3_gen_7853_relaxed__1_relaxed.cif,-0.18094505,Mg2MnNi3_gen_7853_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_MnSbPd5_gen_5103_relaxed__1_relaxed.cif,0.00053677335,-1.1897140835274413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnSbPd5_gen_5103_relaxed__1_relaxed.cif,-0.3784299,MnSbPd5_gen_5103_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_LuSnRuRh_gen_6383_relaxed__1_relaxed.cif,-0.00035836548,-0.97907986380178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuSnRuRh_gen_6383_relaxed__1_relaxed.cif,-0.58821076,LuSnRuRh_gen_6383_relaxed__1,4.75,1.0897247358851685
CrystalLLM-no-sg,formula_LiMgNi2_gen_9463_relaxed__1_relaxed.cif,0.0017537139,-2.054333977588923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgNi2_gen_9463_relaxed__1_relaxed.cif,-0.061721966,LiMgNi2_gen_9463_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_MgHgS2_gen_9054_relaxed__1_relaxed.cif,0.9992124,-1.2375595816850838e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgHgS2_gen_9054_relaxed__1_relaxed.cif,-0.8623948,MgHgS2_gen_9054_relaxed__1,2.25,1.6393596310755
CrystalLLM-no-sg,formula_Na7AsSF2_gen_9787_relaxed__1_relaxed.cif,0.99992394,-1.329646328189313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na7AsSF2_gen_9787_relaxed__1_relaxed.cif,-2.099458,Na7AsSF2_gen_9787_relaxed__1,3.923076923076923,1.327898192433236
CrystalLLM-no-sg,formula_Mg2AgAu5_gen_11649_relaxed__1_relaxed.cif,0.00021854788,-2.210403614905638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2AgAu5_gen_11649_relaxed__1_relaxed.cif,-0.3164472,Mg2AgAu5_gen_11649_relaxed__1,5.25,2.222048604328897
CrystalLLM-no-sg,formula_Na8Au7_gen_11774_relaxed__1_relaxed.cif,-0.0032646097,-8.664707961588806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na8Au7_gen_11774_relaxed__1_relaxed.cif,-0.38619602,Na8Au7_gen_11774_relaxed__1,5.733333333333333,2.6195843605851334
CrystalLLM-no-sg,formula_LiPr2Te3_gen_8847_relaxed__1_relaxed.cif,1.0032134,-5.301409780132294e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr2Te3_gen_8847_relaxed__1_relaxed.cif,-1.5609913,LiPr2Te3_gen_8847_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiLaMg14_gen_8366_relaxed__1_relaxed.cif,-0.00025916472,-4.091169233470812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaMg14_gen_8366_relaxed__1_relaxed.cif,-0.051606044,LiLaMg14_gen_8366_relaxed__1,3.0,1.2060453783110545
CrystalLLM-no-sg,formula_LiTbPtAu_gen_5486_relaxed__1_relaxed.cif,-0.0016065836,-2.6158374219179548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTbPtAu_gen_5486_relaxed__1_relaxed.cif,-0.6239362,LiTbPtAu_gen_5486_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LiTl12Ag4Hg3_gen_3299_relaxed__1_relaxed.cif,3.848225e-05,-0.3853444262165365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTl12Ag4Hg3_gen_3299_relaxed__1_relaxed.cif,0.009144038,LiTl12Ag4Hg3_gen_3299_relaxed__1,6.125,1.3635890143294642
CrystalLLM-no-sg,formula_MnTeO3_gen_9102_relaxed__1_relaxed.cif,-0.0004731603,-6.696244831658243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTeO3_gen_9102_relaxed__1_relaxed.cif,-1.5503496,MnTeO3_gen_9102_relaxed__1,3.6,1.3564659966250536
CrystalLLM-no-sg,formula_MgPd4Au_gen_5467_relaxed__1_relaxed.cif,-0.0009672567,-4.586645571343754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgPd4Au_gen_5467_relaxed__1_relaxed.cif,-0.11987002,MgPd4Au_gen_5467_relaxed__1,6.0,1.5275252316519468
CrystalLLM-no-sg,formula_LiZnF3_gen_8383_relaxed__1_relaxed.cif,0.9994848,-0.2007794552369614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnF3_gen_8383_relaxed__1_relaxed.cif,-2.7499356,LiZnF3_gen_8383_relaxed__1,3.0,0.8944271909999159
CrystalLLM-no-sg,formula_Na2TlPbCl8_gen_4845_relaxed__1_relaxed.cif,0.0016436502,-2.575186201419889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlPbCl8_gen_4845_relaxed__1_relaxed.cif,-1.1940557,Na2TlPbCl8_gen_4845_relaxed__1,2.5,1.7320508075688772
CrystalLLM-no-sg,formula_Na(AgHg)2_gen_5609_relaxed__1_relaxed.cif,-0.0008142479,-0.7641052687584612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(AgHg)2_gen_5609_relaxed__1_relaxed.cif,-0.045159414,Na(AgHg)2_gen_5609_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_LiMnPd2_gen_2280_relaxed__1_relaxed.cif,-0.0005357303,-4.517130670623111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnPd2_gen_2280_relaxed__1_relaxed.cif,-0.0945313,LiMnPd2_gen_2280_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_MnBeVCl6_gen_3096_relaxed__1_relaxed.cif,0.9996072,-0.4420861583633945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnBeVCl6_gen_3096_relaxed__1_relaxed.cif,-1.5504625,MnBeVCl6_gen_3096_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiLaTbRu_gen_5463_relaxed__1_relaxed.cif,-0.0007102527,-4.106127819092175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaTbRu_gen_5463_relaxed__1_relaxed.cif,0.8559233,LiLaTbRu_gen_5463_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_LiTbTmIn_gen_7075_relaxed__1_relaxed.cif,-0.0018664189,-4.9007104983399055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTbTmIn_gen_7075_relaxed__1_relaxed.cif,-0.046724662,LiTbTmIn_gen_7075_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_LiSn3_gen_3628_relaxed__1_relaxed.cif,0.0010165796,-3.2708642986541044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSn3_gen_3628_relaxed__1_relaxed.cif,-0.158307,LiSn3_gen_3628_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiSc2Al_gen_1995_relaxed__1_relaxed.cif,-0.0015144087,-2.342053542158772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSc2Al_gen_1995_relaxed__1_relaxed.cif,-0.10334872,LiSc2Al_gen_1995_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_MgSc3Co2_gen_6785_relaxed__1_relaxed.cif,-0.00039851293,-1.7237434851582836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSc3Co2_gen_6785_relaxed__1_relaxed.cif,-0.36112648,MgSc3Co2_gen_6785_relaxed__1,4.8,0.9797958971132712
CrystalLLM-no-sg,formula_LiZn2H2Pd5_gen_1316_relaxed__1_relaxed.cif,-0.0024437718,-18.90189705035969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZn2H2Pd5_gen_1316_relaxed__1_relaxed.cif,-0.09663232,LiZn2H2Pd5_gen_1316_relaxed__1,3.2,1.8867962264113207
CrystalLLM-no-sg,formula_LuAg3_gen_8198_relaxed__1_relaxed.cif,-0.00067903847,-1.3417639084875388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuAg3_gen_8198_relaxed__1_relaxed.cif,-0.29100692,LuAg3_gen_8198_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Mn(PdAu)2_gen_10188_relaxed__1_relaxed.cif,-0.00034697726,-1.9799204390018736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn(PdAu)2_gen_10188_relaxed__1_relaxed.cif,-0.15986961,Mn(PdAu)2_gen_10188_relaxed__1,5.6,1.2
CrystalLLM-no-sg,formula_Mn4Co_gen_6157_relaxed__1_relaxed.cif,-0.0023160689,-5.6072879289996935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn4Co_gen_6157_relaxed__1_relaxed.cif,1.1658852,Mn4Co_gen_6157_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Mg5Zn6P2N7_gen_9051_relaxed__1_relaxed.cif,-0.00058296695,-11.58288743916168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg5Zn6P2N7_gen_9051_relaxed__1_relaxed.cif,0.22647515,Mg5Zn6P2N7_gen_9051_relaxed__1,1.65,0.852936105461599
CrystalLLM-no-sg,formula_MgRhW_gen_1431_relaxed__1_relaxed.cif,0.0003414005,-2.6522185975594272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgRhW_gen_1431_relaxed__1_relaxed.cif,0.15634379,MgRhW_gen_1431_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_LiMnCrSe4_gen_11397_relaxed__1_relaxed.cif,0.00052464753,-1.4376322982769592e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnCrSe4_gen_11397_relaxed__1_relaxed.cif,-0.8702723,LiMnCrSe4_gen_11397_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_LiP_gen_1558_relaxed__1_relaxed.cif,-0.0018883534,-7.481890066890621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiP_gen_1558_relaxed__1_relaxed.cif,-0.089060694,LiP_gen_1558_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_MnTl3Zn2Cl9_gen_495_relaxed__1_relaxed.cif,0.9981612,-1.0941869172869094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTl3Zn2Cl9_gen_495_relaxed__1_relaxed.cif,-1.3784649,MnTl3Zn2Cl9_gen_495_relaxed__1,4.8,3.9191835884530852
CrystalLLM-no-sg,formula_Lu4S3Cl5_gen_8468_relaxed__1_relaxed.cif,1.0006223,-0.9561151563109892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu4S3Cl5_gen_8468_relaxed__1_relaxed.cif,-2.3904355,Lu4S3Cl5_gen_8468_relaxed__1,4.1,1.5132745950421556
CrystalLLM-no-sg,formula_Mn3Be2CrFe10GeB3_gen_782_relaxed__1_relaxed.cif,-0.0018950887,-6.3631229594064544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3Be2CrFe10GeB3_gen_782_relaxed__1_relaxed.cif,0.43042228,Mn3Be2CrFe10GeB3_gen_782_relaxed__1,5.647058823529412,1.1345471483521123
CrystalLLM-no-sg,formula_Na2LiI3_gen_9580_relaxed__1_relaxed.cif,0.9991276,-2.9868837145324845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2LiI3_gen_9580_relaxed__1_relaxed.cif,-1.2652587,Na2LiI3_gen_9580_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na2SiBPt6_gen_9421_relaxed__1_relaxed.cif,-0.0023489892,6.960822241910316e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SiBPt6_gen_9421_relaxed__1_relaxed.cif,-0.50667703,Na2SiBPt6_gen_9421_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_Mg5In4_gen_10792_relaxed__1_relaxed.cif,-0.0006796494,-1.3307282061258798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg5In4_gen_10792_relaxed__1_relaxed.cif,-0.03849648,Mg5In4_gen_10792_relaxed__1,3.0,1.224744871391589
CrystalLLM-no-sg,formula_N2_gen_559_relaxed__1_relaxed.cif,1.0000628,-1.9302495786742304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_N2_gen_559_relaxed__1_relaxed.cif,0.5951103,N2_gen_559_relaxed__1,3.6,5.2
CrystalLLM-no-sg,formula_Na2LiH3F6_gen_1895_relaxed__1_relaxed.cif,0.9996269,-45.22631292792403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2LiH3F6_gen_1895_relaxed__1_relaxed.cif,-2.0059948,Na2LiH3F6_gen_1895_relaxed__1,3.1666666666666665,2.4776781245530843
CrystalLLM-no-sg,formula_MgScCuSe3_gen_5231_relaxed__1_relaxed.cif,1.0007036,-1.7573674188154238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgScCuSe3_gen_5231_relaxed__1_relaxed.cif,-1.0026451,MgScCuSe3_gen_5231_relaxed__1,2.0,0.816496580927726
CrystalLLM-no-sg,formula_Mg2Tl5Pb2_gen_10125_relaxed__1_relaxed.cif,-0.0013217404,-0.621905452523412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Tl5Pb2_gen_10125_relaxed__1_relaxed.cif,0.05714552,Mg2Tl5Pb2_gen_10125_relaxed__1,9.333333333333334,0.6666666666666666
CrystalLLM-no-sg,formula_LiPrGe_gen_1340_relaxed__1_relaxed.cif,-0.00084121525,-2.731395465067749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrGe_gen_1340_relaxed__1_relaxed.cif,-0.5680869,LiPrGe_gen_1340_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiZnCdAu_gen_1583_relaxed__1_relaxed.cif,-0.0023300946,-0.7412271103924746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnCdAu_gen_1583_relaxed__1_relaxed.cif,-0.2848792,LiZnCdAu_gen_1583_relaxed__1,4.0,2.345207879911715
CrystalLLM-no-sg,formula_Mn2VCo_gen_4382_relaxed__1_relaxed.cif,-0.0027767718,-4.5708506120278854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2VCo_gen_4382_relaxed__1_relaxed.cif,-0.14299887,Mn2VCo_gen_4382_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Mg3Si2Ni3_gen_315_relaxed__1_relaxed.cif,-0.0001863204,-0.3928982260939642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3Si2Ni3_gen_315_relaxed__1_relaxed.cif,-0.3550564,Mg3Si2Ni3_gen_315_relaxed__1,5.090909090909091,3.4497574474564137
CrystalLLM-no-sg,formula_Mg2NbVCr2(FeO6)2_gen_4480_relaxed__1_relaxed.cif,0.99907744,-0.4186140026770584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2NbVCr2(FeO6)2_gen_4480_relaxed__1_relaxed.cif,-2.1355436,Mg2NbVCr2(FeO6)2_gen_4480_relaxed__1,3.3,1.4177446878757827
CrystalLLM-no-sg,formula_Mg(GaNi)2_gen_5710_relaxed__1_relaxed.cif,-0.0012238286,-0.9805799309986476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg(GaNi)2_gen_5710_relaxed__1_relaxed.cif,-0.3293152,Mg(GaNi)2_gen_5710_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Mg9Ag10_gen_330_relaxed__1_relaxed.cif,0.0013506934,-0.6602742529390137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg9Ag10_gen_330_relaxed__1_relaxed.cif,-0.18391055,Mg9Ag10_gen_330_relaxed__1,10.285714285714286,0.6998542122237652
CrystalLLM-no-sg,formula_LuAg2Sn_gen_6953_relaxed__1_relaxed.cif,-0.0004176423,-0.4899524436535859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuAg2Sn_gen_6953_relaxed__1_relaxed.cif,-0.3935181,LuAg2Sn_gen_6953_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MnVPd6_gen_222_relaxed__1_relaxed.cif,-3.372878e-05,-1.0151870418552112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnVPd6_gen_222_relaxed__1_relaxed.cif,-0.24697731,MnVPd6_gen_222_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiTbCe2Se5_gen_5328_relaxed__1_relaxed.cif,1.000964,-6.54736860192413e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTbCe2Se5_gen_5328_relaxed__1_relaxed.cif,-1.8710922,LiTbCe2Se5_gen_5328_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Na4Bi3Pd4_gen_2611_relaxed__1_relaxed.cif,-0.0011349022,-3.090876206404092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Bi3Pd4_gen_2611_relaxed__1_relaxed.cif,-0.26452884,Na4Bi3Pd4_gen_2611_relaxed__1,3.8181818181818183,2.289032420366213
CrystalLLM-no-sg,formula_Na2CdInHg4_gen_567_relaxed__1_relaxed.cif,-0.0019382089,-0.7370784777081864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CdInHg4_gen_567_relaxed__1_relaxed.cif,-0.1413149,Na2CdInHg4_gen_567_relaxed__1,7.0,3.5355339059327378
CrystalLLM-no-sg,formula_Mg2(InHg)7_gen_4762_relaxed__1_relaxed.cif,-0.0007978305,-0.391647324846552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2(InHg)7_gen_4762_relaxed__1_relaxed.cif,-0.07473789,Mg2(InHg)7_gen_4762_relaxed__1,6.6,0.9521904571390466
CrystalLLM-no-sg,formula_LiYTlCd_gen_10497_relaxed__1_relaxed.cif,0.0009782687,-2.3887791796709847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYTlCd_gen_10497_relaxed__1_relaxed.cif,-0.06119737,LiYTlCd_gen_10497_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na13Sr2Li_gen_10828_relaxed__1_relaxed.cif,-0.0031835027,-2.269114200435053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na13Sr2Li_gen_10828_relaxed__1_relaxed.cif,0.023439795,Na13Sr2Li_gen_10828_relaxed__1,8.857142857142858,2.5872528966106905
CrystalLLM-no-sg,formula_LuBiPt_gen_1139_relaxed__1_relaxed.cif,-0.0016984567,-1.1196218113195715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuBiPt_gen_1139_relaxed__1_relaxed.cif,-0.815709,LuBiPt_gen_1139_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_MnAl(SbO3)4_gen_4479_relaxed__1_relaxed.cif,1.0052316,-0.1633110755583548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAl(SbO3)4_gen_4479_relaxed__1_relaxed.cif,-1.8476478,MnAl(SbO3)4_gen_4479_relaxed__1,3.05,1.499166435056495
CrystalLLM-no-sg,formula_LiYbPb_gen_3617_relaxed__1_relaxed.cif,0.00049395114,-0.6577419704996652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYbPb_gen_3617_relaxed__1_relaxed.cif,-0.42612574,LiYbPb_gen_3617_relaxed__1,9.333333333333334,2.8674417556808756
CrystalLLM-no-sg,formula_Na2ScTi(VCl6)2_gen_3284_relaxed__1_relaxed.cif,0.92543805,-1.1915140510931689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2ScTi(VCl6)2_gen_3284_relaxed__1_relaxed.cif,-1.925286,Na2ScTi(VCl6)2_gen_3284_relaxed__1,3.375,1.5761900266148114
CrystalLLM-no-sg,formula_Na5H2O3_gen_7919_relaxed__1_relaxed.cif,1.0002443,-37.3425467487807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5H2O3_gen_7919_relaxed__1_relaxed.cif,-1.411543,Na5H2O3_gen_7919_relaxed__1,2.8,1.7204650534085253
CrystalLLM-no-sg,formula_MgV3O6_gen_8137_relaxed__1_relaxed.cif,0.996737,-4.584655210944489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgV3O6_gen_8137_relaxed__1_relaxed.cif,-2.5042038,MgV3O6_gen_8137_relaxed__1,3.4,1.624807680927192
CrystalLLM-no-sg,formula_Mn2CdAuN_gen_5971_relaxed__1_relaxed.cif,-0.0011493526,-0.6619837222665498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2CdAuN_gen_5971_relaxed__1_relaxed.cif,0.12678567,Mn2CdAuN_gen_5971_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Na2SrSn6_gen_4854_relaxed__1_relaxed.cif,-7.853657e-05,-1.7576819438804596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SrSn6_gen_4854_relaxed__1_relaxed.cif,-0.32068384,Na2SrSn6_gen_4854_relaxed__1,8.222222222222221,4.0215469046341905
CrystalLLM-no-sg,formula_Na2TlCd4(SnHg)2_gen_10230_relaxed__1_relaxed.cif,-0.0027501285,-0.355251231742526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlCd4(SnHg)2_gen_10230_relaxed__1_relaxed.cif,-0.14049783,Na2TlCd4(SnHg)2_gen_10230_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na2Li9In2Hg7_gen_11141_relaxed__1_relaxed.cif,-0.0026926026,-4.457211687311073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Li9In2Hg7_gen_11141_relaxed__1_relaxed.cif,-0.22829308,Na2Li9In2Hg7_gen_11141_relaxed__1,3.9473684210526314,2.459646620115352
CrystalLLM-no-sg,formula_LuPt2_gen_8869_relaxed__1_relaxed.cif,-0.0010308288,-0.4583763431415485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuPt2_gen_8869_relaxed__1_relaxed.cif,-1.2262385,LuPt2_gen_8869_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_MgBi2W3O14_gen_9246_relaxed__1_relaxed.cif,0.99817145,-0.163634136976738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBi2W3O14_gen_9246_relaxed__1_relaxed.cif,-1.5841572,MgBi2W3O14_gen_9246_relaxed__1,2.2941176470588234,1.3179621472004752
CrystalLLM-no-sg,formula_Na(ZnCd)2_gen_1090_relaxed__1_relaxed.cif,-0.00020064041,-0.9265099276457726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(ZnCd)2_gen_1090_relaxed__1_relaxed.cif,-0.068373784,Na(ZnCd)2_gen_1090_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_LiPr3Zn3In4_gen_2314_relaxed__1_relaxed.cif,-0.0013173223,-1.8295791817060696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr3Zn3In4_gen_2314_relaxed__1_relaxed.cif,-0.2926224,LiPr3Zn3In4_gen_2314_relaxed__1,3.5555555555555554,1.4229164972072998
CrystalLLM-no-sg,formula_Mg3Cd4_gen_8286_relaxed__1_relaxed.cif,-0.00088794157,-0.0789558959356328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3Cd4_gen_8286_relaxed__1_relaxed.cif,-0.084439166,Mg3Cd4_gen_8286_relaxed__1,10.0,2.32992949004287
CrystalLLM-no-sg,formula_Mn3(TlSe2)2_gen_2711_relaxed__1_relaxed.cif,0.00016368926,-0.8484806423173007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3(TlSe2)2_gen_2711_relaxed__1_relaxed.cif,-0.3138736,Mn3(TlSe2)2_gen_2711_relaxed__1,6.0,3.1622776601683795
CrystalLLM-no-sg,formula_Na2LiCd_gen_6980_relaxed__1_relaxed.cif,-0.003021203,-1.1341723170259197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2LiCd_gen_6980_relaxed__1_relaxed.cif,-0.10312455,Na2LiCd_gen_6980_relaxed__1,7.0,4.0
CrystalLLM-no-sg,formula_MgNi2H(CO3)4_gen_8586_relaxed__1_relaxed.cif,0.99951017,-0.0724759358555891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgNi2H(CO3)4_gen_8586_relaxed__1_relaxed.cif,-1.4078133,MgNi2H(CO3)4_gen_8586_relaxed__1,1.8,1.1661903789690602
CrystalLLM-no-sg,formula_LiMgHPd2_gen_5079_relaxed__1_relaxed.cif,-0.0013662949,-15.62824057136896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgHPd2_gen_5079_relaxed__1_relaxed.cif,-0.46011,LiMgHPd2_gen_5079_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Na2AgTeI6_gen_3901_relaxed__1_relaxed.cif,0.9980018,-1.7058127386982889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2AgTeI6_gen_3901_relaxed__1_relaxed.cif,-0.8483782,Na2AgTeI6_gen_3901_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_Na2Pt3_gen_2894_relaxed__1_relaxed.cif,-0.0025756583,-2.024323891276205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Pt3_gen_2894_relaxed__1_relaxed.cif,-0.24359041,Na2Pt3_gen_2894_relaxed__1,6.8,2.315167380558045
CrystalLLM-no-sg,formula_Na3CdAgHg_gen_2025_relaxed__1_relaxed.cif,-0.0022215396,-0.5823547657750653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3CdAgHg_gen_2025_relaxed__1_relaxed.cif,-0.13676155,Na3CdAgHg_gen_2025_relaxed__1,6.166666666666667,3.4840908267278126
CrystalLLM-no-sg,formula_Lu_gen_8432_relaxed__1_relaxed.cif,-0.00026026368,-1.0072672679544457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu_gen_8432_relaxed__1_relaxed.cif,0.0038568228,Lu_gen_8432_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiTb2Tl_gen_7677_relaxed__1_relaxed.cif,-0.0022056028,-2.286186406430645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb2Tl_gen_7677_relaxed__1_relaxed.cif,0.19983938,LiTb2Tl_gen_7677_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Mg2Ga9Hg_gen_720_relaxed__1_relaxed.cif,0.0002107881,-2.057397501065016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Ga9Hg_gen_720_relaxed__1_relaxed.cif,-0.025363848,Mg2Ga9Hg_gen_720_relaxed__1,4.833333333333333,1.6244657241348273
CrystalLLM-no-sg,formula_Na2Cu3Sb4Pd_gen_11426_relaxed__1_relaxed.cif,-0.0009834617,-1.3785012723814098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Cu3Sb4Pd_gen_11426_relaxed__1_relaxed.cif,-0.28936866,Na2Cu3Sb4Pd_gen_11426_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_MgBeIr_gen_6125_relaxed__1_relaxed.cif,0.00035828352,-1.1881965527456082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBeIr_gen_6125_relaxed__1_relaxed.cif,-0.45490357,MgBeIr_gen_6125_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Na2Te_gen_150_relaxed__1_relaxed.cif,1.0004698,-1.4983651935035371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Te_gen_150_relaxed__1_relaxed.cif,-0.719903,Na2Te_gen_150_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Na4CdHg_gen_4311_relaxed__1_relaxed.cif,-0.0029429942,-0.4878355416234233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4CdHg_gen_4311_relaxed__1_relaxed.cif,-0.18934606,Na4CdHg_gen_4311_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_LiLaN_gen_6526_relaxed__1_relaxed.cif,-0.002028048,-1.0940769306030331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaN_gen_6526_relaxed__1_relaxed.cif,-0.9938284,LiLaN_gen_6526_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_MgSc3Tl5Te7_gen_9016_relaxed__1_relaxed.cif,0.00297378,-1.0260362007753032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSc3Tl5Te7_gen_9016_relaxed__1_relaxed.cif,-0.69002724,MgSc3Tl5Te7_gen_9016_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiMg2(InHg)3_gen_8527_relaxed__1_relaxed.cif,-0.002920065,-1.245607600979774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMg2(InHg)3_gen_8527_relaxed__1_relaxed.cif,-0.21431932,LiMg2(InHg)3_gen_8527_relaxed__1,6.888888888888889,2.469567863432541
CrystalLLM-no-sg,formula_Na2GaBS4_gen_9214_relaxed__1_relaxed.cif,-0.0014059991,-2.184459052130072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2GaBS4_gen_9214_relaxed__1_relaxed.cif,-0.7681298,Na2GaBS4_gen_9214_relaxed__1,2.4285714285714284,1.2936264483053452
CrystalLLM-no-sg,formula_Na2AgI5_gen_2011_relaxed__1_relaxed.cif,1.0001483,-0.7942275288257374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2AgI5_gen_2011_relaxed__1_relaxed.cif,-0.97645116,Na2AgI5_gen_2011_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_MgSc2Cu_gen_843_relaxed__1_relaxed.cif,-0.0002802387,-1.307823235641336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSc2Cu_gen_843_relaxed__1_relaxed.cif,-0.14555115,MgSc2Cu_gen_843_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Mn2NiSe4_gen_1730_relaxed__1_relaxed.cif,-0.001399111,-1.4090261581319748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2NiSe4_gen_1730_relaxed__1_relaxed.cif,-0.6274851,Mn2NiSe4_gen_1730_relaxed__1,3.7142857142857144,1.0301575072754257
CrystalLLM-no-sg,formula_Na2Sn4PdPt_gen_2791_relaxed__1_relaxed.cif,0.00064893067,-1.33494404147188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sn4PdPt_gen_2791_relaxed__1_relaxed.cif,-0.2592187,Na2Sn4PdPt_gen_2791_relaxed__1,6.25,3.5619517121937516
CrystalLLM-no-sg,formula_Mg6CdGa3_gen_1243_relaxed__1_relaxed.cif,-0.0003719926,-0.9984838028053212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg6CdGa3_gen_1243_relaxed__1_relaxed.cif,-0.14006737,Mg6CdGa3_gen_1243_relaxed__1,7.5,2.327373340628157
CrystalLLM-no-sg,formula_MnTlF3_gen_6003_relaxed__1_relaxed.cif,0.99982643,8.32786041100985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTlF3_gen_6003_relaxed__1_relaxed.cif,-2.6041553,MnTlF3_gen_6003_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_MoIrOs_gen_9687_relaxed__1_relaxed.cif,-0.0010324717,-4.287707498539883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MoIrOs_gen_9687_relaxed__1_relaxed.cif,1.6056435,MoIrOs_gen_9687_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Na2GaFeO4_gen_5748_relaxed__1_relaxed.cif,0.99941635,8.701245058802622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2GaFeO4_gen_5748_relaxed__1_relaxed.cif,-1.9356995,Na2GaFeO4_gen_5748_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_MnIrOs_gen_7804_relaxed__1_relaxed.cif,-0.0025479384,-0.4248298130787887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnIrOs_gen_7804_relaxed__1_relaxed.cif,0.0052419305,MnIrOs_gen_7804_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_MnNbSe4_gen_8420_relaxed__1_relaxed.cif,-0.00019358099,-1.0339302418988894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnNbSe4_gen_8420_relaxed__1_relaxed.cif,-0.95841265,MnNbSe4_gen_8420_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Na5TlHgPb2_gen_694_relaxed__1_relaxed.cif,-0.00083904713,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5TlHgPb2_gen_694_relaxed__1_relaxed.cif,0.5598017,Na5TlHgPb2_gen_694_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_MoW_gen_8883_relaxed__1_relaxed.cif,-0.0014211535,5.775755160246114e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MoW_gen_8883_relaxed__1_relaxed.cif,-0.035323083,MoW_gen_8883_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiY2ScHg4_gen_1798_relaxed__1_relaxed.cif,-0.0024903826,-2.44629988159621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiY2ScHg4_gen_1798_relaxed__1_relaxed.cif,-0.4072435,LiY2ScHg4_gen_1798_relaxed__1,6.5,1.5
CrystalLLM-no-sg,formula_Na2EuHf2F13_gen_10149_relaxed__1_relaxed.cif,0.9993336,-3.231064458036095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2EuHf2F13_gen_10149_relaxed__1_relaxed.cif,-3.4935186,Na2EuHf2F13_gen_10149_relaxed__1,2.142857142857143,1.355261854357877
CrystalLLM-no-sg,formula_Na3InH6_gen_3842_relaxed__1_relaxed.cif,0.9993619,-4.326259926148728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3InH6_gen_3842_relaxed__1_relaxed.cif,-0.22113866,Na3InH6_gen_3842_relaxed__1,2.6,2.0591260281974
CrystalLLM-no-sg,formula_Na2Mn(IrS3)2_gen_1355_relaxed__1_relaxed.cif,0.00014020875,-0.044826186379581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Mn(IrS3)2_gen_1355_relaxed__1_relaxed.cif,-0.93806493,Na2Mn(IrS3)2_gen_1355_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_MgBePt2_gen_2325_relaxed__1_relaxed.cif,-0.001179345,-5.612095441403722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBePt2_gen_2325_relaxed__1_relaxed.cif,-0.6235071,MgBePt2_gen_2325_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Na4Ta3MoN8_gen_3155_relaxed__1_relaxed.cif,3.3192337e-05,-4.59684419384365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Ta3MoN8_gen_3155_relaxed__1_relaxed.cif,-0.70399725,Na4Ta3MoN8_gen_3155_relaxed__1,2.125,1.1110243021644486
CrystalLLM-no-sg,formula_Na2Tl4GaPb_gen_1429_relaxed__1_relaxed.cif,-0.00052697584,-0.9940268699132632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Tl4GaPb_gen_1429_relaxed__1_relaxed.cif,-0.02174303,Na2Tl4GaPb_gen_1429_relaxed__1,7.25,1.299038105676658
CrystalLLM-no-sg,formula_Na2DyGaTe4_gen_8176_relaxed__1_relaxed.cif,0.99933875,-0.5187529822428811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2DyGaTe4_gen_8176_relaxed__1_relaxed.cif,-0.9148834,Na2DyGaTe4_gen_8176_relaxed__1,3.5,2.8722813232690143
CrystalLLM-no-sg,formula_MnAu5_gen_9851_relaxed__1_relaxed.cif,0.00093782693,-2.2600691154732497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAu5_gen_9851_relaxed__1_relaxed.cif,0.020035833,MnAu5_gen_9851_relaxed__1,9.0,2.23606797749979
CrystalLLM-no-sg,formula_LiNd2Ru_gen_1386_relaxed__1_relaxed.cif,-0.00032274425,-1.2045711952761085e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNd2Ru_gen_1386_relaxed__1_relaxed.cif,-0.07180453,LiNd2Ru_gen_1386_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na2NiH2_gen_8547_relaxed__1_relaxed.cif,0.000169117,-1.935247951171344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2NiH2_gen_8547_relaxed__1_relaxed.cif,-0.15514337,Na2NiH2_gen_8547_relaxed__1,3.6,1.2000000000000002
CrystalLLM-no-sg,formula_MnCrCo2_gen_9854_relaxed__1_relaxed.cif,-0.002106987,-2.4732093483012854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCrCo2_gen_9854_relaxed__1_relaxed.cif,-0.00711599,MnCrCo2_gen_9854_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MgTlHRh2_gen_7918_relaxed__1_relaxed.cif,3.1273812e-05,-2.1930275481333323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTlHRh2_gen_7918_relaxed__1_relaxed.cif,-0.25695664,MgTlHRh2_gen_7918_relaxed__1,2.6,1.854723699099141
CrystalLLM-no-sg,formula_Na2Hg8Au_gen_11080_relaxed__1_relaxed.cif,-0.0027518198,-0.2897588748915451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Hg8Au_gen_11080_relaxed__1_relaxed.cif,-0.0767111,Na2Hg8Au_gen_11080_relaxed__1,6.909090909090909,1.443137078762504
CrystalLLM-no-sg,formula_Mg2(ScAu)3_gen_6930_relaxed__1_relaxed.cif,-0.00071850047,-4.226818483403912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2(ScAu)3_gen_6930_relaxed__1_relaxed.cif,-0.49000192,Mg2(ScAu)3_gen_6930_relaxed__1,7.5,2.9154759474226504
CrystalLLM-no-sg,formula_LiScZnTe3_gen_7856_relaxed__1_relaxed.cif,0.9989531,-0.0614861312423401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiScZnTe3_gen_7856_relaxed__1_relaxed.cif,-1.0084798,LiScZnTe3_gen_7856_relaxed__1,3.8333333333333335,1.5723301886761005
CrystalLLM-no-sg,formula_LiPr2CuPd2_gen_1874_relaxed__1_relaxed.cif,-0.00030267984,-2.09425084852837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr2CuPd2_gen_1874_relaxed__1_relaxed.cif,-0.478223,LiPr2CuPd2_gen_1874_relaxed__1,2.6666666666666665,0.74535599249993
CrystalLLM-no-sg,formula_MnFe_gen_967_relaxed__1_relaxed.cif,-0.0015526228,-6.840806686399495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnFe_gen_967_relaxed__1_relaxed.cif,0.02578944,MnFe_gen_967_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MnCu_gen_10856_relaxed__1_relaxed.cif,-0.0017084926,-0.8185251879727372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCu_gen_10856_relaxed__1_relaxed.cif,0.13937068,MnCu_gen_10856_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Mn2NiRh_gen_11162_relaxed__1_relaxed.cif,-0.0017940961,-9.944151893443348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2NiRh_gen_11162_relaxed__1_relaxed.cif,-0.15218113,Mn2NiRh_gen_11162_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_MgPd7_gen_11352_relaxed__1_relaxed.cif,-3.612414e-05,-5.347675573689279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgPd7_gen_11352_relaxed__1_relaxed.cif,-0.07140639,MgPd7_gen_11352_relaxed__1,5.714285714285714,1.577908716741037
CrystalLLM-no-sg,formula_Mg(POs)2_gen_653_relaxed__1_relaxed.cif,-0.0015849322,-2.354105081686104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg(POs)2_gen_653_relaxed__1_relaxed.cif,-0.055956036,Mg(POs)2_gen_653_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_MnTl4Ag3F12_gen_9976_relaxed__1_relaxed.cif,1.0013659,-0.3914612282187452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTl4Ag3F12_gen_9976_relaxed__1_relaxed.cif,-2.045948,MnTl4Ag3F12_gen_9976_relaxed__1,2.736842105263158,1.6170833153407596
CrystalLLM-no-sg,formula_LiLaTbIn_gen_3301_relaxed__1_relaxed.cif,-0.00091582164,-3.4820427849306825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaTbIn_gen_3301_relaxed__1_relaxed.cif,0.65874624,LiLaTbIn_gen_3301_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na3Tb(YTe3)2_gen_10921_relaxed__1_relaxed.cif,0.99982595,-1.2190463061235308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Tb(YTe3)2_gen_10921_relaxed__1_relaxed.cif,-1.2096353,Na3Tb(YTe3)2_gen_10921_relaxed__1,6.5,1.6583123951777
CrystalLLM-no-sg,formula_Na2Li2Cd_gen_8032_relaxed__1_relaxed.cif,-0.0022024736,-4.4747700743296575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Li2Cd_gen_8032_relaxed__1_relaxed.cif,-0.035250053,Na2Li2Cd_gen_8032_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_MgAg6Pd3Au10_gen_3876_relaxed__1_relaxed.cif,-0.0006579086,-1.1843196586885885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAg6Pd3Au10_gen_3876_relaxed__1_relaxed.cif,-0.044644177,MgAg6Pd3Au10_gen_3876_relaxed__1,8.117647058823529,1.9668533526235867
CrystalLLM-no-sg,formula_Na2Sc2Bi2O_gen_5580_relaxed__1_relaxed.cif,0.99463654,-11.35614921796848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sc2Bi2O_gen_5580_relaxed__1_relaxed.cif,-1.3127056,Na2Sc2Bi2O_gen_5580_relaxed__1,2.25,2.384848003542364
CrystalLLM-no-sg,formula_MgZr7_gen_5653_relaxed__1_relaxed.cif,0.00074508786,-0.1044066072800171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZr7_gen_5653_relaxed__1_relaxed.cif,0.026623681,MgZr7_gen_5653_relaxed__1,11.333333333333334,0.74535599249993
CrystalLLM-no-sg,formula_Lu2PdAu_gen_10213_relaxed__1_relaxed.cif,-0.00028653443,-0.7348224939645314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2PdAu_gen_10213_relaxed__1_relaxed.cif,-0.9289434,Lu2PdAu_gen_10213_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiNd2Mg_gen_4347_relaxed__1_relaxed.cif,-0.000590343,-9.39278146183214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNd2Mg_gen_4347_relaxed__1_relaxed.cif,-0.01674141,LiNd2Mg_gen_4347_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_MnCdPt2_gen_9946_relaxed__1_relaxed.cif,-0.0018763021,5.619447900161013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCdPt2_gen_9946_relaxed__1_relaxed.cif,-0.3321415,MnCdPt2_gen_9946_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Na5Sn2Hg7_gen_7191_relaxed__1_relaxed.cif,-0.0017277934,-2.382801686124323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Sn2Hg7_gen_7191_relaxed__1_relaxed.cif,-0.17144755,Na5Sn2Hg7_gen_7191_relaxed__1,5.5,2.3979157616563596
CrystalLLM-no-sg,formula_MnCrInS4_gen_9335_relaxed__1_relaxed.cif,0.0038116202,-0.6550627905644926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCrInS4_gen_9335_relaxed__1_relaxed.cif,-0.7688923,MnCrInS4_gen_9335_relaxed__1,2.4615384615384617,1.2779421327566267
CrystalLLM-no-sg,formula_Na4Tl2AsSe8_gen_2668_relaxed__1_relaxed.cif,0.99940586,-0.8225999245478788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Tl2AsSe8_gen_2668_relaxed__1_relaxed.cif,-0.69364786,Na4Tl2AsSe8_gen_2668_relaxed__1,3.0,2.345207879911715
CrystalLLM-no-sg,formula_Mg2CuAu_gen_5912_relaxed__1_relaxed.cif,0.00045964867,-1.0582416210323569e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2CuAu_gen_5912_relaxed__1_relaxed.cif,-0.3972962,Mg2CuAu_gen_5912_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Na2HgPbBr6_gen_5977_relaxed__1_relaxed.cif,0.9991323,-0.6528372178165963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2HgPbBr6_gen_5977_relaxed__1_relaxed.cif,-1.4319435,Na2HgPbBr6_gen_5977_relaxed__1,3.6,1.624807680927192
CrystalLLM-no-sg,formula_LiSm3(ScTe3)2_gen_3381_relaxed__1_relaxed.cif,0.9980953,-9.562888401498936e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSm3(ScTe3)2_gen_3381_relaxed__1_relaxed.cif,-1.3638006,LiSm3(ScTe3)2_gen_3381_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiTiCu2_gen_8747_relaxed__1_relaxed.cif,-0.0007557608,-1.4562214888981302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTiCu2_gen_8747_relaxed__1_relaxed.cif,-0.09267234,LiTiCu2_gen_8747_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiZnPdRh_gen_243_relaxed__1_relaxed.cif,-0.001625888,-4.492129923566755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnPdRh_gen_243_relaxed__1_relaxed.cif,-0.28882116,LiZnPdRh_gen_243_relaxed__1,6.5,5.5
CrystalLLM-no-sg,formula_Lu3In3Co2_gen_7373_relaxed__1_relaxed.cif,-0.0001353696,-1.099785470263638e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu3In3Co2_gen_7373_relaxed__1_relaxed.cif,-0.3841495,Lu3In3Co2_gen_7373_relaxed__1,6.75,1.299038105676658
CrystalLLM-no-sg,formula_MnNi2SnF8_gen_6910_relaxed__1_relaxed.cif,0.9959308,-0.8658087741345909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnNi2SnF8_gen_6910_relaxed__1_relaxed.cif,-2.468812,MnNi2SnF8_gen_6910_relaxed__1,3.5,1.8027756377319946
CrystalLLM-no-sg,formula_LiTl(BS2)2_gen_3556_relaxed__1_relaxed.cif,1.0000992,-11.029972281037033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTl(BS2)2_gen_3556_relaxed__1_relaxed.cif,0.9396943,LiTl(BS2)2_gen_3556_relaxed__1,4.444444444444445,0.49690399499995325
CrystalLLM-no-sg,formula_LiSc(AuSe2)2_gen_6412_relaxed__1_relaxed.cif,0.99971163,-1.2798634826692017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSc(AuSe2)2_gen_6412_relaxed__1_relaxed.cif,-1.1952074,LiSc(AuSe2)2_gen_6412_relaxed__1,4.857142857142857,1.2453996981544782
CrystalLLM-no-sg,formula_LiTe_gen_8542_relaxed__1_relaxed.cif,0.99577653,-4.60228526087141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTe_gen_8542_relaxed__1_relaxed.cif,-0.9225786,LiTe_gen_8542_relaxed__1,5.0,2.0
CrystalLLM-no-sg,formula_Mo3Ir7_gen_7453_relaxed__1_relaxed.cif,-0.0015130378,-9.807216965204633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mo3Ir7_gen_7453_relaxed__1_relaxed.cif,-0.2880187,Mo3Ir7_gen_7453_relaxed__1,10.615384615384615,0.6249260311258431
CrystalLLM-no-sg,formula_Na(BiO2)2_gen_7648_relaxed__1_relaxed.cif,-0.0008465089,-0.573517859947049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(BiO2)2_gen_7648_relaxed__1_relaxed.cif,-1.5699036,Na(BiO2)2_gen_7648_relaxed__1,3.4285714285714284,2.060315014550851
CrystalLLM-no-sg,formula_LiTb4Tm7_gen_1261_relaxed__1_relaxed.cif,-0.0014492869,-1.9798415132884808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb4Tm7_gen_1261_relaxed__1_relaxed.cif,0.085791364,LiTb4Tm7_gen_1261_relaxed__1,4.444444444444445,1.892154040658489
CrystalLLM-no-sg,formula_MgAsRh_gen_1855_relaxed__1_relaxed.cif,-0.00063624606,-2.5026430662201062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAsRh_gen_1855_relaxed__1_relaxed.cif,-0.5934506,MgAsRh_gen_1855_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Na2SmPbF8_gen_8410_relaxed__1_relaxed.cif,0.99936616,-7.7304316461464655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SmPbF8_gen_8410_relaxed__1_relaxed.cif,-3.2492156,Na2SmPbF8_gen_8410_relaxed__1,3.3333333333333335,1.9293061504650373
CrystalLLM-no-sg,formula_Mg2MnO4_gen_3631_relaxed__1_relaxed.cif,0.99786687,-2.0576940915168163e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2MnO4_gen_3631_relaxed__1_relaxed.cif,-2.3419209,Mg2MnO4_gen_3631_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_Na2(InAg2)3_gen_6619_relaxed__1_relaxed.cif,-3.4220517e-05,-0.751641956334321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2(InAg2)3_gen_6619_relaxed__1_relaxed.cif,-0.042535916,Na2(InAg2)3_gen_6619_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Na3Sn5_gen_1256_relaxed__1_relaxed.cif,-0.00017216802,-1.3841126801194257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Sn5_gen_1256_relaxed__1_relaxed.cif,-0.15083495,Na3Sn5_gen_1256_relaxed__1,4.25,2.277608394786075
CrystalLLM-no-sg,formula_LiYAs_gen_11873_relaxed__1_relaxed.cif,-0.0012422241,-1.373861926156664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYAs_gen_11873_relaxed__1_relaxed.cif,-1.0515159,LiYAs_gen_11873_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_MoW3_gen_910_relaxed__1_relaxed.cif,-0.00075084716,-1.728679940076553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MoW3_gen_910_relaxed__1_relaxed.cif,0.021909878,MoW3_gen_910_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MgAg2Rh2PbO6_gen_4599_relaxed__1_relaxed.cif,0.0012007728,-0.1476789512852425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAg2Rh2PbO6_gen_4599_relaxed__1_relaxed.cif,-1.2097757,MgAg2Rh2PbO6_gen_4599_relaxed__1,2.5,0.6454972243679028
CrystalLLM-no-sg,formula_Mg2CrGa3O8_gen_5845_relaxed__1_relaxed.cif,0.9998162,-1.803127543608496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2CrGa3O8_gen_5845_relaxed__1_relaxed.cif,-1.683887,Mg2CrGa3O8_gen_5845_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_MgFeSiO4_gen_6620_relaxed__1_relaxed.cif,1.0005246,-1.0066060578368796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgFeSiO4_gen_6620_relaxed__1_relaxed.cif,-2.77927,MgFeSiO4_gen_6620_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-no-sg,formula_LiLaPrGa_gen_9849_relaxed__1_relaxed.cif,-0.0031606667,-3.9523327565672304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaPrGa_gen_9849_relaxed__1_relaxed.cif,-0.34270173,LiLaPrGa_gen_9849_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_LiPrAlSn_gen_1776_relaxed__1_relaxed.cif,0.0021774992,-4.625607987548277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrAlSn_gen_1776_relaxed__1_relaxed.cif,-0.16865666,LiPrAlSn_gen_1776_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Na7Ga2_gen_3425_relaxed__1_relaxed.cif,-0.003184922,-0.6662421878347328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na7Ga2_gen_3425_relaxed__1_relaxed.cif,0.028666675,Na7Ga2_gen_3425_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na2HgPbCl8_gen_778_relaxed__1_relaxed.cif,0.9999603,-0.6806759337614544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2HgPbCl8_gen_778_relaxed__1_relaxed.cif,-1.1856952,Na2HgPbCl8_gen_778_relaxed__1,1.8181818181818181,1.526623238522424
CrystalLLM-no-sg,formula_MgGaNi2_gen_6630_relaxed__1_relaxed.cif,-0.00045002252,-1.798153544935157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgGaNi2_gen_6630_relaxed__1_relaxed.cif,-0.34205648,MgGaNi2_gen_6630_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiSn4Pd_gen_233_relaxed__1_relaxed.cif,0.0012781136,-1.4600895599955113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSn4Pd_gen_233_relaxed__1_relaxed.cif,-0.33349538,LiSn4Pd_gen_233_relaxed__1,3.4545454545454546,2.709029895591153
CrystalLLM-no-sg,formula_LiTl2Te4As_gen_2053_relaxed__1_relaxed.cif,-0.0014454275,-2.959281046847334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTl2Te4As_gen_2053_relaxed__1_relaxed.cif,-0.00942114,LiTl2Te4As_gen_2053_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiTlPt2_gen_2759_relaxed__1_relaxed.cif,-0.0017127171,-1.6183567954432807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTlPt2_gen_2759_relaxed__1_relaxed.cif,-0.25250757,LiTlPt2_gen_2759_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Lu2TlAg_gen_1344_relaxed__1_relaxed.cif,-0.00032024458,-7.943075800734225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2TlAg_gen_1344_relaxed__1_relaxed.cif,-0.32617414,Lu2TlAg_gen_1344_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_Na3Cd5Sn2_gen_9520_relaxed__1_relaxed.cif,-6.2823296e-05,-0.7762045563092612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Cd5Sn2_gen_9520_relaxed__1_relaxed.cif,-0.123931065,Na3Cd5Sn2_gen_9520_relaxed__1,5.8,2.5219040425836985
CrystalLLM-no-sg,formula_Na6HI5_gen_4488_relaxed__1_relaxed.cif,0.9991032,-6.42105990910551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na6HI5_gen_4488_relaxed__1_relaxed.cif,-1.074741,Na6HI5_gen_4488_relaxed__1,4.333333333333333,2.357022603955158
CrystalLLM-no-sg,formula_Na3Y4MnO8_gen_5411_relaxed__1_relaxed.cif,0.0021025166,-4.382046767806662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Y4MnO8_gen_5411_relaxed__1_relaxed.cif,-2.903888,Na3Y4MnO8_gen_5411_relaxed__1,2.75,0.9682458365518543
CrystalLLM-no-sg,formula_Na7Sn4_gen_10598_relaxed__1_relaxed.cif,-0.00077655166,-1.235093654826511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na7Sn4_gen_10598_relaxed__1_relaxed.cif,-0.13865244,Na7Sn4_gen_10598_relaxed__1,5.818181818181818,2.516064091472372
CrystalLLM-no-sg,formula_Na2AlGaS4_gen_4661_relaxed__1_relaxed.cif,0.0053823665,-3.04452698224402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2AlGaS4_gen_4661_relaxed__1_relaxed.cif,-1.1605487,Na2AlGaS4_gen_4661_relaxed__1,2.0,1.1952286093343936
CrystalLLM-no-sg,formula_Lu3In_gen_8103_relaxed__1_relaxed.cif,0.0002690032,-8.405329075727965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu3In_gen_8103_relaxed__1_relaxed.cif,-0.23298925,Lu3In_gen_8103_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MnNbIn_gen_8360_relaxed__1_relaxed.cif,7.5787306e-05,-3.353208995411598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnNbIn_gen_8360_relaxed__1_relaxed.cif,0.3503662,MnNbIn_gen_8360_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Na(LaCo)2_gen_10977_relaxed__1_relaxed.cif,-0.00063630193,-2.453398176128951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(LaCo)2_gen_10977_relaxed__1_relaxed.cif,0.54880035,Na(LaCo)2_gen_10977_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_LiNdMgSn2_gen_2565_relaxed__1_relaxed.cif,-0.00037566572,-1.214285498813494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNdMgSn2_gen_2565_relaxed__1_relaxed.cif,-0.44426614,LiNdMgSn2_gen_2565_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_Na2IrSe2Cl11_gen_9880_relaxed__1_relaxed.cif,0.9975935,-1.3005151965067232e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2IrSe2Cl11_gen_9880_relaxed__1_relaxed.cif,-1.1795465,Na2IrSe2Cl11_gen_9880_relaxed__1,1.8461538461538463,1.2307692307692306
CrystalLLM-no-sg,formula_Lu2B4Rh5_gen_1067_relaxed__1_relaxed.cif,-0.0018026121,-4.212235125664894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2B4Rh5_gen_1067_relaxed__1_relaxed.cif,-0.6222487,Lu2B4Rh5_gen_1067_relaxed__1,2.909090909090909,3.1175323999058633
CrystalLLM-no-sg,formula_Lu2NiAg_gen_6634_relaxed__1_relaxed.cif,-0.0009276122,-1.6586418534818796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2NiAg_gen_6634_relaxed__1_relaxed.cif,-0.34734398,Lu2NiAg_gen_6634_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Na2La4IrO8_gen_675_relaxed__1_relaxed.cif,1.0003297,-2.2328699843546205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2La4IrO8_gen_675_relaxed__1_relaxed.cif,-2.9853785,Na2La4IrO8_gen_675_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_Na2SnS3_gen_4890_relaxed__1_relaxed.cif,1.0007616,-1.6236421170801534e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SnS3_gen_4890_relaxed__1_relaxed.cif,-1.0463142,Na2SnS3_gen_4890_relaxed__1,3.1666666666666665,1.674979270186815
CrystalLLM-no-sg,formula_LiTmAgPb_gen_806_relaxed__1_relaxed.cif,0.00045491382,-2.587672093047773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTmAgPb_gen_806_relaxed__1_relaxed.cif,0.024134144,LiTmAgPb_gen_806_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Mn3Be_gen_2540_relaxed__1_relaxed.cif,-0.0032119527,-2.5111529853797245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3Be_gen_2540_relaxed__1_relaxed.cif,-0.029537886,Mn3Be_gen_2540_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiMgPb_gen_5085_relaxed__1_relaxed.cif,1.0031836,-1.0008174761099031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgPb_gen_5085_relaxed__1_relaxed.cif,-0.20783904,LiMgPb_gen_5085_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Na(MnCl4)2_gen_9126_relaxed__1_relaxed.cif,0.9994513,-0.0250256179032857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(MnCl4)2_gen_9126_relaxed__1_relaxed.cif,-1.5338548,Na(MnCl4)2_gen_9126_relaxed__1,2.3636363636363638,1.9198829165402616
CrystalLLM-no-sg,formula_LiTbDyMg_gen_10944_relaxed__1_relaxed.cif,-0.0014912225,-4.306889825978126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTbDyMg_gen_10944_relaxed__1_relaxed.cif,0.17046213,LiTbDyMg_gen_10944_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_MgZr4Bi2Pb_gen_4169_relaxed__1_relaxed.cif,0.00010242313,-2.8112598086083533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZr4Bi2Pb_gen_4169_relaxed__1_relaxed.cif,0.11527035,MgZr4Bi2Pb_gen_4169_relaxed__1,7.142857142857143,2.0303814862216996
CrystalLLM-no-sg,formula_Na4Ni(BiH)2_gen_1740_relaxed__1_relaxed.cif,-0.00016617402,-1.4253620171039427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Ni(BiH)2_gen_1740_relaxed__1_relaxed.cif,-0.17677225,Na4Ni(BiH)2_gen_1740_relaxed__1,3.7777777777777777,0.9162456945817024
CrystalLLM-no-sg,formula_MgAg2SnTe4_gen_5975_relaxed__1_relaxed.cif,0.9995072,-0.0351092359721587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAg2SnTe4_gen_5975_relaxed__1_relaxed.cif,-0.35003462,MgAg2SnTe4_gen_5975_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_Mg2Ga2Au7_gen_179_relaxed__1_relaxed.cif,0.0008674376,-1.1757000103586015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Ga2Au7_gen_179_relaxed__1_relaxed.cif,-0.3176892,Mg2Ga2Au7_gen_179_relaxed__1,7.0,1.0954451150103321
CrystalLLM-no-sg,formula_Mo3CBr7_gen_8071_relaxed__1_relaxed.cif,0.9979614,-0.8110732344860557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mo3CBr7_gen_8071_relaxed__1_relaxed.cif,-0.3694404,Mo3CBr7_gen_8071_relaxed__1,3.0,1.3093073414159542
CrystalLLM-no-sg,formula_LuHgPdAu_gen_11121_relaxed__1_relaxed.cif,3.4164637e-05,-2.901500526664327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuHgPdAu_gen_11121_relaxed__1_relaxed.cif,-0.4649763,LuHgPdAu_gen_11121_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_Mg5Cd2Ga9_gen_2807_relaxed__1_relaxed.cif,-0.0013423376,-1.179595694669069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg5Cd2Ga9_gen_2807_relaxed__1_relaxed.cif,-0.13052891,Mg5Cd2Ga9_gen_2807_relaxed__1,7.0,0.408248290463863
CrystalLLM-no-sg,formula_LiNb4(CuO6)2_gen_4602_relaxed__1_relaxed.cif,1.0006623,-0.21916775709118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNb4(CuO6)2_gen_4602_relaxed__1_relaxed.cif,-2.3395686,LiNb4(CuO6)2_gen_4602_relaxed__1,2.8947368421052633,0.9676198058342228
CrystalLLM-no-sg,formula_Lu2HgAu_gen_6821_relaxed__1_relaxed.cif,-0.0009594038,-2.7433559287882445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2HgAu_gen_6821_relaxed__1_relaxed.cif,-0.713966,Lu2HgAu_gen_6821_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiMn2AlZnO5_gen_485_relaxed__1_relaxed.cif,0.99909866,-0.6738577844097287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMn2AlZnO5_gen_485_relaxed__1_relaxed.cif,-1.5646648,LiMn2AlZnO5_gen_485_relaxed__1,3.4,1.3564659966250536
CrystalLLM-no-sg,formula_Na6Ag2Pd_gen_3560_relaxed__1_relaxed.cif,-0.0027364008,-0.2655840796054923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na6Ag2Pd_gen_3560_relaxed__1_relaxed.cif,-0.037353083,Na6Ag2Pd_gen_3560_relaxed__1,7.555555555555555,0.49690399499995325
CrystalLLM-no-sg,formula_MnZn2Au_gen_10329_relaxed__1_relaxed.cif,-0.0011105612,-8.26989479386015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZn2Au_gen_10329_relaxed__1_relaxed.cif,-0.0069634467,MnZn2Au_gen_10329_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MgCdCu2_gen_2697_relaxed__1_relaxed.cif,-0.0019445047,-1.2999358175779433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCdCu2_gen_2697_relaxed__1_relaxed.cif,-0.066788174,MgCdCu2_gen_2697_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_LiTlSe_gen_5189_relaxed__1_relaxed.cif,0.99776053,-0.0192549735678893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTlSe_gen_5189_relaxed__1_relaxed.cif,-0.94818556,LiTlSe_gen_5189_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_LiSbSe2_gen_6696_relaxed__1_relaxed.cif,0.9977045,-0.2663229660547656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSbSe2_gen_6696_relaxed__1_relaxed.cif,-0.7615955,LiSbSe2_gen_6696_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Mn2Ag3I11_gen_5419_relaxed__1_relaxed.cif,-5.6885183e-05,-0.2227611485477987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2Ag3I11_gen_5419_relaxed__1_relaxed.cif,-0.039144605,Mn2Ag3I11_gen_5419_relaxed__1,5.25,1.299038105676658
CrystalLLM-no-sg,formula_Na4TeO_gen_10491_relaxed__1_relaxed.cif,1.0015503,-2.829848572441928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4TeO_gen_10491_relaxed__1_relaxed.cif,-1.1396202,Na4TeO_gen_10491_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Mg2Ge3Ir4_gen_10989_relaxed__1_relaxed.cif,-0.00055299327,-0.6341210760337778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Ge3Ir4_gen_10989_relaxed__1_relaxed.cif,-0.38282192,Mg2Ge3Ir4_gen_10989_relaxed__1,5.4,3.3226495451672298
CrystalLLM-no-sg,formula_Mg2InNi3_gen_1769_relaxed__1_relaxed.cif,-8.819997e-05,1.1472955575276229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2InNi3_gen_1769_relaxed__1_relaxed.cif,-0.21885866,Mg2InNi3_gen_1769_relaxed__1,8.333333333333334,5.467073155618908
CrystalLLM-no-sg,formula_Na3Dy3MnSe8_gen_680_relaxed__1_relaxed.cif,8.7566674e-05,-3.52322467594146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Dy3MnSe8_gen_680_relaxed__1_relaxed.cif,-0.36016446,Na3Dy3MnSe8_gen_680_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-no-sg,formula_MgBe2Pd3_gen_5503_relaxed__1_relaxed.cif,-0.00051784515,-5.499349306406186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBe2Pd3_gen_5503_relaxed__1_relaxed.cif,-0.52208674,MgBe2Pd3_gen_5503_relaxed__1,3.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_LiZnGaAg_gen_1974_relaxed__1_relaxed.cif,-0.0016230457,-2.9695689266779106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnGaAg_gen_1974_relaxed__1_relaxed.cif,-0.22945927,LiZnGaAg_gen_1974_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Lu7B11C2_gen_7832_relaxed__1_relaxed.cif,-0.0009835884,-5.480589811585586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu7B11C2_gen_7832_relaxed__1_relaxed.cif,-0.5452528,Lu7B11C2_gen_7832_relaxed__1,3.8181818181818183,2.2081741457256583
CrystalLLM-no-sg,formula_Na3CeF8_gen_5941_relaxed__1_relaxed.cif,1.0021253,-2.356926961416313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3CeF8_gen_5941_relaxed__1_relaxed.cif,-3.2913048,Na3CeF8_gen_5941_relaxed__1,2.8333333333333335,1.674979270186815
CrystalLLM-no-sg,formula_Mg2Pt3_gen_6735_relaxed__1_relaxed.cif,-0.0009409934,-6.717163862878016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Pt3_gen_6735_relaxed__1_relaxed.cif,-0.7409289,Mg2Pt3_gen_6735_relaxed__1,5.2,0.9797958971132713
CrystalLLM-no-sg,formula_LiZn_gen_2141_relaxed__1_relaxed.cif,-0.00206621,-0.4833812057911727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZn_gen_2141_relaxed__1_relaxed.cif,-0.16038986,LiZn_gen_2141_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MgMnPtRh_gen_2194_relaxed__1_relaxed.cif,-0.00078034773,-4.489378543288752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgMnPtRh_gen_2194_relaxed__1_relaxed.cif,0.0029815882,MgMnPtRh_gen_2194_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgAl2Cu5_gen_7011_relaxed__1_relaxed.cif,0.0012413152,-0.3600141249479214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAl2Cu5_gen_7011_relaxed__1_relaxed.cif,-0.25243756,MgAl2Cu5_gen_7011_relaxed__1,8.666666666666666,1.4907119849998596
CrystalLLM-no-sg,formula_Na4NiRh3Se8_gen_8686_relaxed__1_relaxed.cif,0.00030895323,-1.0186222880050515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4NiRh3Se8_gen_8686_relaxed__1_relaxed.cif,-0.86350715,Na4NiRh3Se8_gen_8686_relaxed__1,3.066666666666667,1.6110727964792761
CrystalLLM-no-sg,formula_Mn4O5F3_gen_8934_relaxed__1_relaxed.cif,1.0026412,-0.5816547418538865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn4O5F3_gen_8934_relaxed__1_relaxed.cif,-2.215925,Mn4O5F3_gen_8934_relaxed__1,3.4545454545454546,0.9875254992000196
CrystalLLM-no-sg,formula_Na2SrIrO6_gen_683_relaxed__1_relaxed.cif,-0.0022590086,-5.282894453308079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SrIrO6_gen_683_relaxed__1_relaxed.cif,-0.90623915,Na2SrIrO6_gen_683_relaxed__1,6.4,1.2806248474865698
CrystalLLM-no-sg,formula_Na3TmMg(WO4)3_gen_10889_relaxed__1_relaxed.cif,0.99643934,-0.0177405789018475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3TmMg(WO4)3_gen_10889_relaxed__1_relaxed.cif,-2.350278,Na3TmMg(WO4)3_gen_10889_relaxed__1,3.15,1.7399712641305316
CrystalLLM-no-sg,formula_Lu6Bi2As3Se_gen_6761_relaxed__1_relaxed.cif,0.99717915,-0.3805713827193971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu6Bi2As3Se_gen_6761_relaxed__1_relaxed.cif,-1.3331959,Lu6Bi2As3Se_gen_6761_relaxed__1,4.6,1.9595917942265424
CrystalLLM-no-sg,formula_Mn3FeCo2_gen_10403_relaxed__1_relaxed.cif,-0.0017250925,-5.147503010094594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3FeCo2_gen_10403_relaxed__1_relaxed.cif,0.3616782,Mn3FeCo2_gen_10403_relaxed__1,10.0,2.23606797749979
CrystalLLM-no-sg,formula_Lu2GaAu_gen_1581_relaxed__1_relaxed.cif,-0.00042809173,-0.3367568138025211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2GaAu_gen_1581_relaxed__1_relaxed.cif,-0.79261243,Lu2GaAu_gen_1581_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiTmGe2_gen_11779_relaxed__1_relaxed.cif,-0.00037294254,-1.4894458411946685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTmGe2_gen_11779_relaxed__1_relaxed.cif,-0.34727895,LiTmGe2_gen_11779_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_LiTl2As2I5_gen_8904_relaxed__1_relaxed.cif,0.99739563,-2.1505678272803654e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTl2As2I5_gen_8904_relaxed__1_relaxed.cif,-0.71209085,LiTl2As2I5_gen_8904_relaxed__1,2.6666666666666665,3.1710495984067415
CrystalLLM-no-sg,formula_Na3Pb_gen_6962_relaxed__1_relaxed.cif,-0.0022385307,-2.0373093309816865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Pb_gen_6962_relaxed__1_relaxed.cif,-0.07869521,Na3Pb_gen_6962_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na2SmBiS4_gen_9815_relaxed__1_relaxed.cif,-0.0013210848,-1.2293837318775916e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SmBiS4_gen_9815_relaxed__1_relaxed.cif,-1.4142895,Na2SmBiS4_gen_9815_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiMnN_gen_4268_relaxed__1_relaxed.cif,-0.00044773892,-1.494284932826697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnN_gen_4268_relaxed__1_relaxed.cif,-0.6991179,LiMnN_gen_4268_relaxed__1,3.0,0.0
CrystalLLM-no-sg,formula_N2Cl3O5_gen_6602_relaxed__1_relaxed.cif,0.013325581,-7.701191241420562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_N2Cl3O5_gen_6602_relaxed__1_relaxed.cif,0.17484662,N2Cl3O5_gen_6602_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_LuGa_gen_2402_relaxed__1_relaxed.cif,-0.00074496865,-0.6663602913559853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuGa_gen_2402_relaxed__1_relaxed.cif,-0.59072715,LuGa_gen_2402_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Mg6Ga3Sn5_gen_2321_relaxed__1_relaxed.cif,-0.0009164363,-2.298754505715989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg6Ga3Sn5_gen_2321_relaxed__1_relaxed.cif,-0.1096981,Mg6Ga3Sn5_gen_2321_relaxed__1,4.857142857142857,0.832993127835043
CrystalLLM-no-sg,formula_LiZr2Sc_gen_6540_relaxed__1_relaxed.cif,-0.00097505003,-1.150252843281029e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZr2Sc_gen_6540_relaxed__1_relaxed.cif,0.08952816,LiZr2Sc_gen_6540_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na2CuH6Pt_gen_2090_relaxed__1_relaxed.cif,-0.00074971095,-9.427498937526265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CuH6Pt_gen_2090_relaxed__1_relaxed.cif,-0.22628367,Na2CuH6Pt_gen_2090_relaxed__1,2.5,1.224744871391589
CrystalLLM-no-sg,formula_LiTb(InSn2)2_gen_3058_relaxed__1_relaxed.cif,0.00093127415,-0.7737030348833249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb(InSn2)2_gen_3058_relaxed__1_relaxed.cif,-0.21312766,LiTb(InSn2)2_gen_3058_relaxed__1,6.2,1.9899748742132397
CrystalLLM-no-sg,formula_Na2In3Au2_gen_5824_relaxed__1_relaxed.cif,-0.0015984289,-0.7795719784943574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2In3Au2_gen_5824_relaxed__1_relaxed.cif,-0.28175616,Na2In3Au2_gen_5824_relaxed__1,10.666666666666666,1.247219128924647
CrystalLLM-no-sg,formula_Lu3Al3Si2Ru_gen_6387_relaxed__1_relaxed.cif,-7.933378e-05,-1.1930402380808912e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu3Al3Si2Ru_gen_6387_relaxed__1_relaxed.cif,-0.7169126,Lu3Al3Si2Ru_gen_6387_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_LuNiBi_gen_1349_relaxed__1_relaxed.cif,0.00011476129,-3.1088489443751923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuNiBi_gen_1349_relaxed__1_relaxed.cif,-0.5366441,LuNiBi_gen_1349_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_LiSc3Sn3Pd2_gen_5198_relaxed__1_relaxed.cif,0.00024450943,-2.2966896070073948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSc3Sn3Pd2_gen_5198_relaxed__1_relaxed.cif,-0.6087338,LiSc3Sn3Pd2_gen_5198_relaxed__1,5.0,4.83045891539648
CrystalLLM-no-sg,formula_Mn2FeB2_gen_2455_relaxed__1_relaxed.cif,-0.001833193,-1.8141130924226854e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2FeB2_gen_2455_relaxed__1_relaxed.cif,-0.41337964,Mn2FeB2_gen_2455_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_Mg2Zn4Sn_gen_824_relaxed__1_relaxed.cif,-0.00069183856,-1.4192104698096295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Zn4Sn_gen_824_relaxed__1_relaxed.cif,-0.090062626,Mg2Zn4Sn_gen_824_relaxed__1,9.333333333333334,0.6666666666666666
CrystalLLM-no-sg,formula_Na3Er2SnTeSe8_gen_3427_relaxed__1_relaxed.cif,0.025689777,-2.202935425858344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Er2SnTeSe8_gen_3427_relaxed__1_relaxed.cif,-1.304893,Na3Er2SnTeSe8_gen_3427_relaxed__1,2.9285714285714284,1.279748061940637
CrystalLLM-no-sg,formula_Na2MgIn2O6_gen_9328_relaxed__1_relaxed.cif,0.99635816,-5.683215617542085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2MgIn2O6_gen_9328_relaxed__1_relaxed.cif,-1.6803943,Na2MgIn2O6_gen_9328_relaxed__1,3.4545454545454546,2.01646118298353
CrystalLLM-no-sg,formula_MgSiIr2_gen_1518_relaxed__1_relaxed.cif,0.00037255883,-2.4969975055439204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSiIr2_gen_1518_relaxed__1_relaxed.cif,-0.691095,MgSiIr2_gen_1518_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Lu2SCl2_gen_7991_relaxed__1_relaxed.cif,-0.0003536418,-1.4751045100590882e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2SCl2_gen_7991_relaxed__1_relaxed.cif,-2.361634,Lu2SCl2_gen_7991_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_MgIn4PbS8_gen_4976_relaxed__1_relaxed.cif,1.0000542,-0.1582271723083013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgIn4PbS8_gen_4976_relaxed__1_relaxed.cif,-1.0006608,MgIn4PbS8_gen_4976_relaxed__1,3.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_Lu4(SiPt)3_gen_5404_relaxed__1_relaxed.cif,-0.0005513951,-4.191625888671442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu4(SiPt)3_gen_5404_relaxed__1_relaxed.cif,-1.1542792,Lu4(SiPt)3_gen_5404_relaxed__1,4.4,2.3323807579381204
CrystalLLM-no-sg,formula_Mg5In2Hg_gen_9392_relaxed__1_relaxed.cif,-0.0013823435,-3.819936995405765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg5In2Hg_gen_9392_relaxed__1_relaxed.cif,-0.049760908,Mg5In2Hg_gen_9392_relaxed__1,6.0,2.598076211353316
CrystalLLM-no-sg,formula_Lu3Zn2In3_gen_9263_relaxed__1_relaxed.cif,-0.0003793612,-0.8146421321117349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu3Zn2In3_gen_9263_relaxed__1_relaxed.cif,-0.42653167,Lu3Zn2In3_gen_9263_relaxed__1,5.25,2.7726341266023544
CrystalLLM-no-sg,formula_MgZn2Rh_gen_9628_relaxed__1_relaxed.cif,-0.0016661398,-4.531190420524885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZn2Rh_gen_9628_relaxed__1_relaxed.cif,0.5108839,MgZn2Rh_gen_9628_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_LiSnHg2_gen_2982_relaxed__1_relaxed.cif,-0.0014673844,-0.8011146419511412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSnHg2_gen_2982_relaxed__1_relaxed.cif,-0.19627783,LiSnHg2_gen_2982_relaxed__1,3.75,2.947456530637899
CrystalLLM-no-sg,formula_MgSnHg_gen_9200_relaxed__1_relaxed.cif,-0.0022923797,-0.0814484161697867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSnHg_gen_9200_relaxed__1_relaxed.cif,-0.18336216,MgSnHg_gen_9200_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_LuAl(Co3Si2)2_gen_10599_relaxed__1_relaxed.cif,0.0002172552,-4.080414406891739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuAl(Co3Si2)2_gen_10599_relaxed__1_relaxed.cif,-0.5338079,LuAl(Co3Si2)2_gen_10599_relaxed__1,7.0,1.6832508230603465
CrystalLLM-no-sg,formula_Na(MnH3)2_gen_2946_relaxed__1_relaxed.cif,0.0015594698,-14.79482532235694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(MnH3)2_gen_2946_relaxed__1_relaxed.cif,-0.064163245,Na(MnH3)2_gen_2946_relaxed__1,5.538461538461538,4.3076923076923075
CrystalLLM-no-sg,formula_LiTmPbSe3_gen_1627_relaxed__1_relaxed.cif,0.9988216,-0.3520399582576202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTmPbSe3_gen_1627_relaxed__1_relaxed.cif,-1.4990822,LiTmPbSe3_gen_1627_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-no-sg,formula_MnZnCuAu_gen_11851_relaxed__1_relaxed.cif,-0.0014595799,-1.7091892500582038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZnCuAu_gen_11851_relaxed__1_relaxed.cif,0.15632308,MnZnCuAu_gen_11851_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_LiMgAl_gen_1519_relaxed__1_relaxed.cif,-0.0004599616,-1.7904381673606993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgAl_gen_1519_relaxed__1_relaxed.cif,-0.08387933,LiMgAl_gen_1519_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_Na2TlAu_gen_1324_relaxed__1_relaxed.cif,-0.0023635216,-0.8634899094758246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlAu_gen_1324_relaxed__1_relaxed.cif,-0.28072953,Na2TlAu_gen_1324_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Na2TlHg3_gen_10611_relaxed__1_relaxed.cif,-0.0022177696,-5.669832002114211e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlHg3_gen_10611_relaxed__1_relaxed.cif,-0.20238768,Na2TlHg3_gen_10611_relaxed__1,9.0,0.816496580927726
CrystalLLM-no-sg,formula_MgTlBi2_gen_997_relaxed__1_relaxed.cif,-0.00017207116,-0.5179396127796094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTlBi2_gen_997_relaxed__1_relaxed.cif,-0.065262325,MgTlBi2_gen_997_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Na(CoAs)2_gen_5782_relaxed__1_relaxed.cif,-0.00048102438,-1.496159953309186e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(CoAs)2_gen_5782_relaxed__1_relaxed.cif,-0.36928573,Na(CoAs)2_gen_5782_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_LiSiOs2_gen_2783_relaxed__1_relaxed.cif,-0.0019611865,-6.959299574462471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSiOs2_gen_2783_relaxed__1_relaxed.cif,-0.060444847,LiSiOs2_gen_2783_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_MgBe4Ag_gen_9883_relaxed__1_relaxed.cif,-0.00090399757,-10.52211096726377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBe4Ag_gen_9883_relaxed__1_relaxed.cif,0.024793208,MgBe4Ag_gen_9883_relaxed__1,6.25,1.0897247358851685
CrystalLLM-no-sg,formula_Mn4VWO12_gen_7512_relaxed__1_relaxed.cif,1.0003748,-0.2677549174857965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn4VWO12_gen_7512_relaxed__1_relaxed.cif,-1.6979123,Mn4VWO12_gen_7512_relaxed__1,2.6,1.2806248474865698
CrystalLLM-no-sg,formula_MnZnRh2N_gen_2440_relaxed__1_relaxed.cif,-0.0018848889,-12.446671574940888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZnRh2N_gen_2440_relaxed__1_relaxed.cif,0.26950136,MnZnRh2N_gen_2440_relaxed__1,3.2,2.4000000000000004
CrystalLLM-no-sg,formula_LiTbZnHg2_gen_3256_relaxed__1_relaxed.cif,-0.0033321306,-0.1181496467507233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTbZnHg2_gen_3256_relaxed__1_relaxed.cif,-0.19076055,LiTbZnHg2_gen_3256_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Mn(AsO2)2_gen_7298_relaxed__1_relaxed.cif,0.99963725,-1.3440895268574722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn(AsO2)2_gen_7298_relaxed__1_relaxed.cif,-1.7100383,Mn(AsO2)2_gen_7298_relaxed__1,2.5714285714285716,1.5907898179514348
CrystalLLM-no-sg,formula_Na3Li2Zn2F8_gen_11558_relaxed__1_relaxed.cif,0.9991487,-18.69930969773942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Li2Zn2F8_gen_11558_relaxed__1_relaxed.cif,-2.1657636,Na3Li2Zn2F8_gen_11558_relaxed__1,2.8,2.039607805437114
CrystalLLM-no-sg,formula_Na3La2CeS6_gen_10667_relaxed__1_relaxed.cif,-0.00073879585,-1.1646640788122697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3La2CeS6_gen_10667_relaxed__1_relaxed.cif,-2.0983946,Na3La2CeS6_gen_10667_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiP2Pt5_gen_1086_relaxed__1_relaxed.cif,-0.0017477572,-6.530893524416313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiP2Pt5_gen_1086_relaxed__1_relaxed.cif,-0.48617062,LiP2Pt5_gen_1086_relaxed__1,3.2,4.4
CrystalLLM-no-sg,formula_Na5Si4Pd11_gen_1388_relaxed__1_relaxed.cif,0.99723077,-4.766636022304333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Si4Pd11_gen_1388_relaxed__1_relaxed.cif,0.018250883,Na5Si4Pd11_gen_1388_relaxed__1,4.4,1.2000000000000002
CrystalLLM-no-sg,formula_Mg2Ti3Si2O11_gen_2418_relaxed__1_relaxed.cif,1.0013841,-0.2350070680084747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Ti3Si2O11_gen_2418_relaxed__1_relaxed.cif,-2.9587207,Mg2Ti3Si2O11_gen_2418_relaxed__1,2.2941176470588234,1.3618631650341442
CrystalLLM-no-sg,formula_Na5Tb2F11_gen_3642_relaxed__1_relaxed.cif,1.0002311,-3.396654924500304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Tb2F11_gen_3642_relaxed__1_relaxed.cif,-2.777141,Na5Tb2F11_gen_3642_relaxed__1,4.666666666666667,1.3743685418725538
CrystalLLM-no-sg,formula_MnCo2ReH_gen_11164_relaxed__1_relaxed.cif,-0.001519341,-2.37700709885931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCo2ReH_gen_11164_relaxed__1_relaxed.cif,0.002851203,MnCo2ReH_gen_11164_relaxed__1,5.8,5.114684741017769
CrystalLLM-no-sg,formula_Na3Ce(InS3)2_gen_5016_relaxed__1_relaxed.cif,-0.00013851747,-2.7630835077437346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Ce(InS3)2_gen_5016_relaxed__1_relaxed.cif,-1.1655371,Na3Ce(InS3)2_gen_5016_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiPdAu_gen_8808_relaxed__1_relaxed.cif,-0.0032445453,-5.110395378406392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPdAu_gen_8808_relaxed__1_relaxed.cif,-0.29041296,LiPdAu_gen_8808_relaxed__1,5.0,3.774917217635375
CrystalLLM-no-sg,formula_MgTaPtRh_gen_220_relaxed__1_relaxed.cif,-0.00064438954,-3.4296524208853887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTaPtRh_gen_220_relaxed__1_relaxed.cif,-0.6113937,MgTaPtRh_gen_220_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na2Bi3Br11_gen_8672_relaxed__1_relaxed.cif,0.9983089,-0.1460431775139789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Bi3Br11_gen_8672_relaxed__1_relaxed.cif,-1.4530689,Na2Bi3Br11_gen_8672_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_MnTlCuBr4_gen_2929_relaxed__1_relaxed.cif,0.9996487,-3.4388048294985887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTlCuBr4_gen_2929_relaxed__1_relaxed.cif,-0.6564493,MnTlCuBr4_gen_2929_relaxed__1,3.4285714285714284,2.258769757263128
CrystalLLM-no-sg,formula_LiRePbF6_gen_6789_relaxed__1_relaxed.cif,0.99980724,-5.098260115458929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiRePbF6_gen_6789_relaxed__1_relaxed.cif,-2.9698737,LiRePbF6_gen_6789_relaxed__1,1.5555555555555556,0.9558139185602919
CrystalLLM-no-sg,formula_Na2HoVO4_gen_8762_relaxed__1_relaxed.cif,-0.0018479526,-8.262642994739997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2HoVO4_gen_8762_relaxed__1_relaxed.cif,-2.415632,Na2HoVO4_gen_8762_relaxed__1,2.5,1.224744871391589
CrystalLLM-no-sg,formula_MnCo_gen_5465_relaxed__1_relaxed.cif,-0.0021283515,-1.193000806205255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCo_gen_5465_relaxed__1_relaxed.cif,0.06816478,MnCo_gen_5465_relaxed__1,9.0,0.0
CrystalLLM-no-sg,formula_Lu2Pd_gen_4338_relaxed__1_relaxed.cif,-0.0003381595,-9.587850390630056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2Pd_gen_4338_relaxed__1_relaxed.cif,-0.68246007,Lu2Pd_gen_4338_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Na2Li3(IO4)3_gen_5131_relaxed__1_relaxed.cif,0.99786127,-0.4267487763131363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Li3(IO4)3_gen_5131_relaxed__1_relaxed.cif,-1.3458816,Na2Li3(IO4)3_gen_5131_relaxed__1,2.45,1.2031209415515964
CrystalLLM-no-sg,formula_LuTlPt2_gen_1529_relaxed__1_relaxed.cif,-0.00085878,-0.8234587800817202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuTlPt2_gen_1529_relaxed__1_relaxed.cif,-0.7718916,LuTlPt2_gen_1529_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Mg2CuAg3Se4_gen_4050_relaxed__1_relaxed.cif,0.0022798106,-0.961014320340796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2CuAg3Se4_gen_4050_relaxed__1_relaxed.cif,-0.582062,Mg2CuAg3Se4_gen_4050_relaxed__1,5.333333333333333,1.632993161855452
CrystalLLM-no-sg,formula_MgZnPd_gen_8059_relaxed__1_relaxed.cif,-0.0010953732,-2.306594831703677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZnPd_gen_8059_relaxed__1_relaxed.cif,-0.31852794,MgZnPd_gen_8059_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Lu2Al3Pt_gen_8215_relaxed__1_relaxed.cif,-0.0008603893,-1.29582326234207e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2Al3Pt_gen_8215_relaxed__1_relaxed.cif,-0.8636813,Lu2Al3Pt_gen_8215_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_Na7Cd2Pb3_gen_9225_relaxed__1_relaxed.cif,-0.004060533,-1.7250408603161234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na7Cd2Pb3_gen_9225_relaxed__1_relaxed.cif,-0.10837184,Na7Cd2Pb3_gen_9225_relaxed__1,7.4,1.9595917942265424
CrystalLLM-no-sg,formula_LiScCdBi_gen_1024_relaxed__1_relaxed.cif,-0.0009065084,-0.5661716683139552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiScCdBi_gen_1024_relaxed__1_relaxed.cif,-0.51605237,LiScCdBi_gen_1024_relaxed__1,5.5,0.5
CrystalLLM-no-sg,formula_Na2Ca2AgTe4_gen_2364_relaxed__1_relaxed.cif,0.0017307289,-1.8976449983147408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Ca2AgTe4_gen_2364_relaxed__1_relaxed.cif,-0.99114573,Na2Ca2AgTe4_gen_2364_relaxed__1,4.8,1.6
CrystalLLM-no-sg,formula_LiSnHRh2_gen_5272_relaxed__1_relaxed.cif,0.00030750036,-15.4331749323485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSnHRh2_gen_5272_relaxed__1_relaxed.cif,-0.4278228,LiSnHRh2_gen_5272_relaxed__1,4.0,2.5298221281347035
CrystalLLM-no-sg,formula_LiPr3Rh2_gen_7082_relaxed__1_relaxed.cif,-0.0007816255,-2.1151912571629894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr3Rh2_gen_7082_relaxed__1_relaxed.cif,-0.4365632,LiPr3Rh2_gen_7082_relaxed__1,4.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_Na3RhO3_gen_3750_relaxed__1_relaxed.cif,0.9856429,-2.547558517832496e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3RhO3_gen_3750_relaxed__1_relaxed.cif,-1.4574889,Na3RhO3_gen_3750_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-no-sg,formula_Na2Ce(YTe2)3_gen_5098_relaxed__1_relaxed.cif,0.9999682,-1.2560847270542184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Ce(YTe2)3_gen_5098_relaxed__1_relaxed.cif,-1.3866487,Na2Ce(YTe2)3_gen_5098_relaxed__1,4.833333333333333,1.0671873729054748
CrystalLLM-no-sg,formula_LiNd3SmGa5_gen_5285_relaxed__1_relaxed.cif,-0.00038845092,-1.9719474075982693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNd3SmGa5_gen_5285_relaxed__1_relaxed.cif,-0.58604616,LiNd3SmGa5_gen_5285_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Mn2AlH2_gen_3212_relaxed__1_relaxed.cif,-0.00044303387,-1.0190696862306158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2AlH2_gen_3212_relaxed__1_relaxed.cif,-0.23526503,Mn2AlH2_gen_3212_relaxed__1,5.6,3.2
CrystalLLM-no-sg,formula_Na2CePtCl8_gen_9565_relaxed__1_relaxed.cif,1.0020273,-1.402999478936385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CePtCl8_gen_9565_relaxed__1_relaxed.cif,-1.9229046,Na2CePtCl8_gen_9565_relaxed__1,2.5,1.6072751268321592
CrystalLLM-no-sg,formula_Na3In2F10_gen_4188_relaxed__1_relaxed.cif,1.0015719,-0.9569042287272792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3In2F10_gen_4188_relaxed__1_relaxed.cif,-1.4326569,Na3In2F10_gen_4188_relaxed__1,2.090909090909091,2.3141676475196102
CrystalLLM-no-sg,formula_LiLaS2_gen_2693_relaxed__1_relaxed.cif,1.0028541,-0.8715912604841329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaS2_gen_2693_relaxed__1_relaxed.cif,-2.1007628,LiLaS2_gen_2693_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Mg(CuAg)2_gen_6822_relaxed__1_relaxed.cif,-0.0006382726,-1.6752366779447492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg(CuAg)2_gen_6822_relaxed__1_relaxed.cif,-0.06402406,Mg(CuAg)2_gen_6822_relaxed__1,10.8,1.4696938456699067
CrystalLLM-no-sg,formula_Na2VPS4_gen_4805_relaxed__1_relaxed.cif,-0.0007042177,-1.0759500123585246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2VPS4_gen_4805_relaxed__1_relaxed.cif,-1.112409,Na2VPS4_gen_4805_relaxed__1,3.0,2.0
CrystalLLM-no-sg,formula_Mg6CdPb13_gen_3797_relaxed__1_relaxed.cif,-0.0012913942,-2.964357094828676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg6CdPb13_gen_3797_relaxed__1_relaxed.cif,-0.022150397,Mg6CdPb13_gen_3797_relaxed__1,5.333333333333333,2.8674417556808756
CrystalLLM-no-sg,formula_Na2In3Pb13_gen_5927_relaxed__1_relaxed.cif,-0.00033811852,-1.1491550392902932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2In3Pb13_gen_5927_relaxed__1_relaxed.cif,-0.064052016,Na2In3Pb13_gen_5927_relaxed__1,7.0,3.0983866769659336
CrystalLLM-no-sg,formula_Na(AlGa2)5_gen_11953_relaxed__1_relaxed.cif,-0.0010001063,-6.872579309265743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(AlGa2)5_gen_11953_relaxed__1_relaxed.cif,-0.0002182275,Na(AlGa2)5_gen_11953_relaxed__1,2.4,0.8
CrystalLLM-no-sg,formula_MgAs2Pd3_gen_11474_relaxed__1_relaxed.cif,-0.0008201003,-0.6258503645785748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAs2Pd3_gen_11474_relaxed__1_relaxed.cif,-0.57409376,MgAs2Pd3_gen_11474_relaxed__1,4.8,0.9797958971132712
CrystalLLM-no-sg,formula_Mg2Ti3ZnO7_gen_6524_relaxed__1_relaxed.cif,0.0011979267,-0.1598442279037892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Ti3ZnO7_gen_6524_relaxed__1_relaxed.cif,-2.8003278,Mg2Ti3ZnO7_gen_6524_relaxed__1,3.230769230769231,1.049090899768143
CrystalLLM-no-sg,formula_MgRh5_gen_11422_relaxed__1_relaxed.cif,-0.0014094636,-2.633830786489824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgRh5_gen_11422_relaxed__1_relaxed.cif,-0.087675534,MgRh5_gen_11422_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Na2GeP3Pd4_gen_7811_relaxed__1_relaxed.cif,-8.834526e-05,-3.5176149583466825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2GeP3Pd4_gen_7811_relaxed__1_relaxed.cif,-0.4544986,Na2GeP3Pd4_gen_7811_relaxed__1,2.6,1.0198039027185568
CrystalLLM-no-sg,formula_Na3Bi_gen_4108_relaxed__1_relaxed.cif,0.63207066,-0.0119810112148056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Bi_gen_4108_relaxed__1_relaxed.cif,-0.33206847,Na3Bi_gen_4108_relaxed__1,7.5,2.598076211353316
CrystalLLM-no-sg,formula_Na3Cd2Ag_gen_8395_relaxed__1_relaxed.cif,-0.0030072927,-1.3896874399391663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Cd2Ag_gen_8395_relaxed__1_relaxed.cif,-0.049828917,Na3Cd2Ag_gen_8395_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-no-sg,formula_LiTb(GaRh)2_gen_2613_relaxed__1_relaxed.cif,-0.0018125698,-8.695247433095364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb(GaRh)2_gen_2613_relaxed__1_relaxed.cif,-0.33520365,LiTb(GaRh)2_gen_2613_relaxed__1,3.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_Na2(GaAu)5_gen_3908_relaxed__1_relaxed.cif,-0.0009336136,-1.3584043385175877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2(GaAu)5_gen_3908_relaxed__1_relaxed.cif,-0.23814404,Na2(GaAu)5_gen_3908_relaxed__1,6.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_MnTe2Br_gen_5948_relaxed__1_relaxed.cif,0.0006317124,-0.5743261483465929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTe2Br_gen_5948_relaxed__1_relaxed.cif,-0.35397792,MnTe2Br_gen_5948_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_LiTb3Er3S8_gen_4871_relaxed__1_relaxed.cif,0.0017502271,-0.1935789836943837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb3Er3S8_gen_4871_relaxed__1_relaxed.cif,-2.0314138,LiTb3Er3S8_gen_4871_relaxed__1,4.444444444444445,0.49690399499995325
CrystalLLM-no-sg,formula_LiRhSe2_gen_5078_relaxed__1_relaxed.cif,0.00045508146,-0.2953685810920738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiRhSe2_gen_5078_relaxed__1_relaxed.cif,-0.9099257,LiRhSe2_gen_5078_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_LiTmBiAu_gen_1984_relaxed__1_relaxed.cif,-0.0004723072,-1.2410588849801347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTmBiAu_gen_1984_relaxed__1_relaxed.cif,-0.64536005,LiTmBiAu_gen_1984_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_MnPbSe2_gen_4893_relaxed__1_relaxed.cif,-5.659461e-05,-2.4277114129434576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnPbSe2_gen_4893_relaxed__1_relaxed.cif,-0.33724368,MnPbSe2_gen_4893_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Mg2TlHg_gen_1610_relaxed__1_relaxed.cif,-9.3601644e-05,-0.7150530231403001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2TlHg_gen_1610_relaxed__1_relaxed.cif,-0.12840463,Mg2TlHg_gen_1610_relaxed__1,5.0,2.1213203435596424
CrystalLLM-no-sg,formula_LiTb2MgAg2_gen_5990_relaxed__1_relaxed.cif,0.0011175647,-2.5070836413066626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb2MgAg2_gen_5990_relaxed__1_relaxed.cif,-0.11857769,LiTb2MgAg2_gen_5990_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Mg2Cd3Cu5_gen_9002_relaxed__1_relaxed.cif,-0.0016806349,-5.3589914644819817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Cd3Cu5_gen_9002_relaxed__1_relaxed.cif,-0.08655835,Mg2Cd3Cu5_gen_9002_relaxed__1,4.666666666666667,2.6246692913372702
CrystalLLM-no-sg,formula_Na5Hg3_gen_1419_relaxed__1_relaxed.cif,-0.0036061332,-0.7582820098529243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Hg3_gen_1419_relaxed__1_relaxed.cif,-0.23782006,Na5Hg3_gen_1419_relaxed__1,7.714285714285714,0.6998542122237652
CrystalLLM-no-sg,formula_LiV2F9_gen_2115_relaxed__1_relaxed.cif,1.0014555,-0.5768885392543034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiV2F9_gen_2115_relaxed__1_relaxed.cif,-3.154924,LiV2F9_gen_2115_relaxed__1,3.0,1.1832159566199232
CrystalLLM-no-sg,formula_MnCr_gen_3846_relaxed__1_relaxed.cif,-0.0015560351,-4.454953285528819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCr_gen_3846_relaxed__1_relaxed.cif,0.12957948,MnCr_gen_3846_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_LiSmAl2_gen_9432_relaxed__1_relaxed.cif,-0.00055704266,-2.2769594703483835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSmAl2_gen_9432_relaxed__1_relaxed.cif,-0.21564187,LiSmAl2_gen_9432_relaxed__1,3.5,2.598076211353316
CrystalLLM-no-sg,formula_Na4BiF6_gen_11857_relaxed__1_relaxed.cif,1.0015074,-1.4938545076556051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4BiF6_gen_11857_relaxed__1_relaxed.cif,-2.6453686,Na4BiF6_gen_11857_relaxed__1,2.769230769230769,1.967186438852988
CrystalLLM-no-sg,formula_Na5Tl12Pb_gen_7532_relaxed__1_relaxed.cif,-0.00072946027,-1.9413525008104544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Tl12Pb_gen_7532_relaxed__1_relaxed.cif,-0.047145084,Na5Tl12Pb_gen_7532_relaxed__1,4.666666666666667,2.9249881291307074
CrystalLLM-no-sg,formula_LiTaSnRu_gen_4198_relaxed__1_relaxed.cif,0.00013733655,-0.5194407094622963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTaSnRu_gen_4198_relaxed__1_relaxed.cif,-0.25501713,LiTaSnRu_gen_4198_relaxed__1,5.5,1.8027756377319946
CrystalLLM-no-sg,formula_MgPb2_gen_3433_relaxed__1_relaxed.cif,-0.0007271692,-3.8739567416406994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgPb2_gen_3433_relaxed__1_relaxed.cif,-0.028912678,MgPb2_gen_3433_relaxed__1,11.0,1.4142135623730951
CrystalLLM-no-sg,formula_MgZn5Cu2_gen_6603_relaxed__1_relaxed.cif,-2.540648e-06,-1.4398867508761288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZn5Cu2_gen_6603_relaxed__1_relaxed.cif,-0.11610092,MgZn5Cu2_gen_6603_relaxed__1,6.0,1.8027756377319946
CrystalLLM-no-sg,formula_Na13Tl2_gen_7836_relaxed__1_relaxed.cif,-0.002507411,-2.1461683965594533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na13Tl2_gen_7836_relaxed__1_relaxed.cif,-0.014889896,Na13Tl2_gen_7836_relaxed__1,10.285714285714286,0.6998542122237652
CrystalLLM-no-sg,formula_Mo(WS3)2_gen_1742_relaxed__1_relaxed.cif,-0.001226984,-6.742278792060326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mo(WS3)2_gen_1742_relaxed__1_relaxed.cif,-0.29684114,Mo(WS3)2_gen_1742_relaxed__1,2.2222222222222223,1.227262335243029
CrystalLLM-no-sg,formula_Mn7B3_gen_8030_relaxed__1_relaxed.cif,-0.0027772337,-7.512319592223515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn7B3_gen_8030_relaxed__1_relaxed.cif,-0.3732438,Mn7B3_gen_8030_relaxed__1,3.0,1.3416407864998738
CrystalLLM-no-sg,formula_LiMnFeAs2O9_gen_6799_relaxed__1_relaxed.cif,0.99946344,-0.7944030431695435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnFeAs2O9_gen_6799_relaxed__1_relaxed.cif,-1.4090425,LiMnFeAs2O9_gen_6799_relaxed__1,1.9285714285714286,1.0326308782000684
CrystalLLM-no-sg,formula_Mg2Cd2Pd2Au_gen_6718_relaxed__1_relaxed.cif,-0.0011222959,-1.2332100863864128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Cd2Pd2Au_gen_6718_relaxed__1_relaxed.cif,-0.36217278,Mg2Cd2Pd2Au_gen_6718_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiLa_gen_7279_relaxed__1_relaxed.cif,-0.00076794624,-2.680171159844781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLa_gen_7279_relaxed__1_relaxed.cif,0.36052147,LiLa_gen_7279_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_LiMg2BeO4_gen_4945_relaxed__1_relaxed.cif,1.0010623,-10.590324525625476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMg2BeO4_gen_4945_relaxed__1_relaxed.cif,-2.110186,LiMg2BeO4_gen_4945_relaxed__1,4.444444444444445,0.49690399499995325
CrystalLLM-no-sg,formula_LiYb3_gen_7221_relaxed__1_relaxed.cif,-0.0025351308,-6.447485371418861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYb3_gen_7221_relaxed__1_relaxed.cif,0.09048554,LiYb3_gen_7221_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na3CrF6_gen_4826_relaxed__1_relaxed.cif,0.9991058,-0.2953441176163054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3CrF6_gen_4826_relaxed__1_relaxed.cif,-3.1153622,Na3CrF6_gen_4826_relaxed__1,2.6,2.0591260281974
CrystalLLM-no-sg,formula_Lu6Ga11_gen_5987_relaxed__1_relaxed.cif,-0.001021333,-5.22888955440314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu6Ga11_gen_5987_relaxed__1_relaxed.cif,-0.58565223,Lu6Ga11_gen_5987_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_Mn5Se6_gen_9045_relaxed__1_relaxed.cif,-0.001598645,-0.0060760444444208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn5Se6_gen_9045_relaxed__1_relaxed.cif,-0.31262472,Mn5Se6_gen_9045_relaxed__1,4.2,1.469693845669907
CrystalLLM-no-sg,formula_LiZnGa_gen_11074_relaxed__1_relaxed.cif,-0.0039658584,-6.272342483146405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnGa_gen_11074_relaxed__1_relaxed.cif,-0.12866612,LiZnGa_gen_11074_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Mg6AlCd_gen_7006_relaxed__1_relaxed.cif,0.00033912063,-2.5993313525517863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg6AlCd_gen_7006_relaxed__1_relaxed.cif,-0.04254143,Mg6AlCd_gen_7006_relaxed__1,6.75,2.331844763272204
CrystalLLM-no-sg,formula_Mg3ZrCd2_gen_11233_relaxed__1_relaxed.cif,-0.0007876754,-3.636878688302008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3ZrCd2_gen_11233_relaxed__1_relaxed.cif,-0.02798894,Mg3ZrCd2_gen_11233_relaxed__1,10.0,2.23606797749979
CrystalLLM-no-sg,formula_MnZn2Os_gen_2561_relaxed__1_relaxed.cif,-0.002903819,-1.541947343045451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZn2Os_gen_2561_relaxed__1_relaxed.cif,0.11530584,MnZn2Os_gen_2561_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Mn(NbH)2_gen_1250_relaxed__1_relaxed.cif,0.0010208562,-1.0164134370764709e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn(NbH)2_gen_1250_relaxed__1_relaxed.cif,-0.14995655,Mn(NbH)2_gen_1250_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgZn5Au3_gen_1609_relaxed__1_relaxed.cif,0.0015496388,-4.160964788696596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZn5Au3_gen_1609_relaxed__1_relaxed.cif,-0.06783115,MgZn5Au3_gen_1609_relaxed__1,4.571428571428571,0.7284313590846835
CrystalLLM-no-sg,formula_MgSn_gen_2993_relaxed__1_relaxed.cif,0.00014430285,-6.134156011081757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSn_gen_2993_relaxed__1_relaxed.cif,-0.088402525,MgSn_gen_2993_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na2Sr13_gen_10273_relaxed__1_relaxed.cif,-0.0022286847,-0.7838967654951362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sr13_gen_10273_relaxed__1_relaxed.cif,-0.03067039,Na2Sr13_gen_10273_relaxed__1,7.333333333333333,0.7453559924999299
CrystalLLM-no-sg,formula_Na11Tl4Hg5_gen_11436_relaxed__1_relaxed.cif,-0.0025986545,-0.0070912027864472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na11Tl4Hg5_gen_11436_relaxed__1_relaxed.cif,-0.16003269,Na11Tl4Hg5_gen_11436_relaxed__1,9.166666666666666,1.0671873729054748
CrystalLLM-no-sg,formula_LiTb2Au_gen_2970_relaxed__1_relaxed.cif,-0.0020543523,-2.4978154253199016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb2Au_gen_2970_relaxed__1_relaxed.cif,0.102886856,LiTb2Au_gen_2970_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Na2Mg(Hg2Pb)2_gen_5970_relaxed__1_relaxed.cif,-0.002141647,-0.3692172649962584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Mg(Hg2Pb)2_gen_5970_relaxed__1_relaxed.cif,-0.15037593,Na2Mg(Hg2Pb)2_gen_5970_relaxed__1,6.0,2.581988897471611
CrystalLLM-no-sg,formula_Mg2CdRh_gen_3955_relaxed__1_relaxed.cif,-5.0239265e-05,-0.6077763068984955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2CdRh_gen_3955_relaxed__1_relaxed.cif,-0.36094487,Mg2CdRh_gen_3955_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_Na2ErGeSe4_gen_2231_relaxed__1_relaxed.cif,0.9976312,-1.5818652176328167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2ErGeSe4_gen_2231_relaxed__1_relaxed.cif,-0.9771379,Na2ErGeSe4_gen_2231_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Na2CuGeS4_gen_10313_relaxed__1_relaxed.cif,-0.0014038906,-2.94190922606974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CuGeS4_gen_10313_relaxed__1_relaxed.cif,-0.8832412,Na2CuGeS4_gen_10313_relaxed__1,3.2857142857142856,1.9059520091609048
CrystalLLM-no-sg,formula_Na2TlNiBr6_gen_1565_relaxed__1_relaxed.cif,0.996614,-1.2641536548249364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlNiBr6_gen_1565_relaxed__1_relaxed.cif,-1.1394861,Na2TlNiBr6_gen_1565_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_Na2Os2O7_gen_3042_relaxed__1_relaxed.cif,0.2814752,-2.151712926546259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Os2O7_gen_3042_relaxed__1_relaxed.cif,-1.6696676,Na2Os2O7_gen_3042_relaxed__1,1.8181818181818181,0.9359663764533637
CrystalLLM-no-sg,formula_MgGaAg2_gen_481_relaxed__1_relaxed.cif,0.0004660897,-0.9453245571481452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgGaAg2_gen_481_relaxed__1_relaxed.cif,-0.16900761,MgGaAg2_gen_481_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Na5Cu4Pd9Pb2_gen_3048_relaxed__1_relaxed.cif,-0.0011512674,-3.2531703244856627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Cu4Pd9Pb2_gen_3048_relaxed__1_relaxed.cif,-0.07717439,Na5Cu4Pd9Pb2_gen_3048_relaxed__1,5.636363636363637,1.8719327529067273
CrystalLLM-no-sg,formula_Mg2Hg_gen_7525_relaxed__1_relaxed.cif,0.00016987696,-0.3151862233922257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Hg_gen_7525_relaxed__1_relaxed.cif,-0.1891747,Mg2Hg_gen_7525_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiTl2In_gen_11723_relaxed__1_relaxed.cif,-0.0014051087,-0.4003247479461855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTl2In_gen_11723_relaxed__1_relaxed.cif,-0.074957296,LiTl2In_gen_11723_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Mn3NiO6_gen_4231_relaxed__1_relaxed.cif,9.286404e-05,-1.2800764143374697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3NiO6_gen_4231_relaxed__1_relaxed.cif,-1.2655101,Mn3NiO6_gen_4231_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_MgScIr4_gen_1842_relaxed__1_relaxed.cif,0.0009724274,-6.046722519128677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgScIr4_gen_1842_relaxed__1_relaxed.cif,-0.3052965,MgScIr4_gen_1842_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_Na2MnTlCl6_gen_9879_relaxed__1_relaxed.cif,0.99950635,-3.693630622962242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2MnTlCl6_gen_9879_relaxed__1_relaxed.cif,-1.648966,Na2MnTlCl6_gen_9879_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_Mn2As2O7_gen_5949_relaxed__1_relaxed.cif,0.9979117,-0.4599775990507629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2As2O7_gen_5949_relaxed__1_relaxed.cif,-1.7361088,Mn2As2O7_gen_5949_relaxed__1,1.4545454545454546,0.49792959773196915
CrystalLLM-no-sg,formula_Mn(GaCu)2_gen_4973_relaxed__1_relaxed.cif,-0.0013997182,-3.0346022437179347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn(GaCu)2_gen_4973_relaxed__1_relaxed.cif,0.14138845,Mn(GaCu)2_gen_4973_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Mg3Si2S2O13_gen_10194_relaxed__1_relaxed.cif,1.001041,-1.1352630226283729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3Si2S2O13_gen_10194_relaxed__1_relaxed.cif,-2.1347592,Mg3Si2S2O13_gen_10194_relaxed__1,1.7222222222222223,0.8695819912499182
CrystalLLM-no-sg,formula_Na2Tl3Cd2_gen_3815_relaxed__1_relaxed.cif,-0.001973264,-0.4649085576457819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Tl3Cd2_gen_3815_relaxed__1_relaxed.cif,-0.09174808,Na2Tl3Cd2_gen_3815_relaxed__1,6.857142857142857,1.355261854357877
CrystalLLM-no-sg,formula_Lu2S3_gen_1886_relaxed__1_relaxed.cif,0.9998516,-0.3047591541224311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2S3_gen_1886_relaxed__1_relaxed.cif,-2.2812717,Lu2S3_gen_1886_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Mn4GeMo_gen_5823_relaxed__1_relaxed.cif,-0.0016139522,-3.20905243224758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn4GeMo_gen_5823_relaxed__1_relaxed.cif,0.72098935,Mn4GeMo_gen_5823_relaxed__1,4.666666666666667,2.0548046676563256
CrystalLLM-no-sg,formula_MnCd2S3_gen_11370_relaxed__1_relaxed.cif,0.9976171,-1.8579791544475832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCd2S3_gen_11370_relaxed__1_relaxed.cif,-0.88790894,MnCd2S3_gen_11370_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-no-sg,formula_Mg3(Si2Ru)2_gen_2584_relaxed__1_relaxed.cif,-0.00051663816,-0.1633820001712832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3(Si2Ru)2_gen_2584_relaxed__1_relaxed.cif,-0.42266676,Mg3(Si2Ru)2_gen_2584_relaxed__1,5.222222222222222,1.6850834320114556
CrystalLLM-no-sg,formula_LuGa2Ru_gen_4583_relaxed__1_relaxed.cif,-0.00080966577,-2.227806132062304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuGa2Ru_gen_4583_relaxed__1_relaxed.cif,-0.45958972,LuGa2Ru_gen_4583_relaxed__1,4.0,2.7386127875258306
CrystalLLM-no-sg,formula_LiSnSe2_gen_6679_relaxed__1_relaxed.cif,0.99874794,-3.5783347655868485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSnSe2_gen_6679_relaxed__1_relaxed.cif,-0.9151914,LiSnSe2_gen_6679_relaxed__1,3.0,0.8660254037844386
CrystalLLM-no-sg,formula_MoPbO4_gen_2862_relaxed__1_relaxed.cif,0.9978646,-5.872593865084765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MoPbO4_gen_2862_relaxed__1_relaxed.cif,-1.673306,MoPbO4_gen_2862_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Lu2AlCd_gen_9661_relaxed__1_relaxed.cif,-0.0002239123,-0.4816245259032526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2AlCd_gen_9661_relaxed__1_relaxed.cif,-0.32992172,Lu2AlCd_gen_9661_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_LiTbYHg_gen_10447_relaxed__1_relaxed.cif,-0.002629809,-3.219953113721852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTbYHg_gen_10447_relaxed__1_relaxed.cif,0.796281,LiTbYHg_gen_10447_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgPb3_gen_5017_relaxed__1_relaxed.cif,-0.002084922,-0.156802898996016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgPb3_gen_5017_relaxed__1_relaxed.cif,0.05511324,MgPb3_gen_5017_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na2PrF6_gen_10831_relaxed__1_relaxed.cif,0.9988159,-1.5868426939825162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2PrF6_gen_10831_relaxed__1_relaxed.cif,-3.4443758,Na2PrF6_gen_10831_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_MgBeNi2_gen_9857_relaxed__1_relaxed.cif,-0.0010120422,-7.481668800497898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBeNi2_gen_9857_relaxed__1_relaxed.cif,0.19312677,MgBeNi2_gen_9857_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Lu2S2Cl_gen_10522_relaxed__1_relaxed.cif,0.99878275,-9.963785914243564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2S2Cl_gen_10522_relaxed__1_relaxed.cif,-2.3827715,Lu2S2Cl_gen_10522_relaxed__1,4.8,0.9797958971132713
CrystalLLM-no-sg,formula_Na3Li3(CuSe2)2_gen_7868_relaxed__1_relaxed.cif,0.9982978,-3.732530123596066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Li3(CuSe2)2_gen_7868_relaxed__1_relaxed.cif,-0.792279,Na3Li3(CuSe2)2_gen_7868_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-no-sg,formula_MgCd2SnHg4_gen_6556_relaxed__1_relaxed.cif,-0.00088409334,-2.035251476030532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCd2SnHg4_gen_6556_relaxed__1_relaxed.cif,-0.038897052,MgCd2SnHg4_gen_6556_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na2Sr5In3H_gen_729_relaxed__1_relaxed.cif,-0.0016132109,-1.2771482999563115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sr5In3H_gen_729_relaxed__1_relaxed.cif,-0.2758564,Na2Sr5In3H_gen_729_relaxed__1,3.125,1.5360257159305635
CrystalLLM-no-sg,formula_MgTlPd2_gen_2009_relaxed__1_relaxed.cif,-0.00036492944,-0.6045106608542286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTlPd2_gen_2009_relaxed__1_relaxed.cif,-0.47433957,MgTlPd2_gen_2009_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Na2TbF6_gen_8667_relaxed__1_relaxed.cif,0.99998283,-1.2364927816403557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TbF6_gen_8667_relaxed__1_relaxed.cif,-3.4355516,Na2TbF6_gen_8667_relaxed__1,3.3333333333333335,2.357022603955158
CrystalLLM-no-sg,formula_Na6Sr5_gen_8809_relaxed__1_relaxed.cif,-0.0031487346,-1.3580240312820597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na6Sr5_gen_8809_relaxed__1_relaxed.cif,-0.04376881,Na6Sr5_gen_8809_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiSm5(RhO6)2_gen_4617_relaxed__1_relaxed.cif,0.99539995,-5.156273405482887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSm5(RhO6)2_gen_4617_relaxed__1_relaxed.cif,-2.2201042,LiSm5(RhO6)2_gen_4617_relaxed__1,3.125,2.1469455046647083
CrystalLLM-no-sg,formula_Lu3(Al2Sn)2_gen_11061_relaxed__1_relaxed.cif,0.00041019171,-1.363634704168447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu3(Al2Sn)2_gen_11061_relaxed__1_relaxed.cif,-0.56436706,Lu3(Al2Sn)2_gen_11061_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-no-sg,formula_LiMn2SiO6_gen_4717_relaxed__1_relaxed.cif,0.99861,-7.108507514329107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMn2SiO6_gen_4717_relaxed__1_relaxed.cif,-2.2905676,LiMn2SiO6_gen_4717_relaxed__1,3.6,1.685229954635272
CrystalLLM-no-sg,formula_MgZnAu_gen_8528_relaxed__1_relaxed.cif,-0.00096042454,-6.033621345657861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZnAu_gen_8528_relaxed__1_relaxed.cif,-0.41307035,MgZnAu_gen_8528_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Na2Ca3SbO6_gen_3005_relaxed__1_relaxed.cif,0.0030485764,-4.30958955173265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Ca3SbO6_gen_3005_relaxed__1_relaxed.cif,-2.1825097,Na2Ca3SbO6_gen_3005_relaxed__1,3.0,1.8708286933869707
CrystalLLM-no-sg,formula_MnCdBiS4_gen_10128_relaxed__1_relaxed.cif,0.003225077,-5.04292422198265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCdBiS4_gen_10128_relaxed__1_relaxed.cif,-0.6901866,MnCdBiS4_gen_10128_relaxed__1,3.4285714285714284,1.9897697538834458
CrystalLLM-no-sg,formula_Na4Sb3Se8_gen_10926_relaxed__1_relaxed.cif,0.99460375,-0.874689762617335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Sb3Se8_gen_10926_relaxed__1_relaxed.cif,-0.70714736,Na4Sb3Se8_gen_10926_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Mn2GeS_gen_9498_relaxed__1_relaxed.cif,0.0005213022,-1.7706435941794212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2GeS_gen_9498_relaxed__1_relaxed.cif,-0.5167165,Mn2GeS_gen_9498_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_LuCd2Hg_gen_8026_relaxed__1_relaxed.cif,-0.0016969107,-0.6382259263726301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuCd2Hg_gen_8026_relaxed__1_relaxed.cif,-0.23414133,LuCd2Hg_gen_8026_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Na3Ce2YTe6_gen_4953_relaxed__1_relaxed.cif,0.99865854,-5.8551705408965343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Ce2YTe6_gen_4953_relaxed__1_relaxed.cif,-1.4774938,Na3Ce2YTe6_gen_4953_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgNbRu2_gen_11107_relaxed__1_relaxed.cif,-0.00065228343,-1.043265746084164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgNbRu2_gen_11107_relaxed__1_relaxed.cif,-0.2399424,MgNbRu2_gen_11107_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na3Sb_gen_5837_relaxed__1_relaxed.cif,-0.004044257,1.3250764797671004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Sb_gen_5837_relaxed__1_relaxed.cif,-0.33214834,Na3Sb_gen_5837_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Mg(ZnP)2_gen_11221_relaxed__1_relaxed.cif,0.9996376,-9.863304779545808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg(ZnP)2_gen_11221_relaxed__1_relaxed.cif,-0.37273628,Mg(ZnP)2_gen_11221_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_LiPt2W_gen_8906_relaxed__1_relaxed.cif,1.0874122e-05,-6.61040646446042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPt2W_gen_8906_relaxed__1_relaxed.cif,-0.5310036,LiPt2W_gen_8906_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na7Hg3_gen_7674_relaxed__1_relaxed.cif,-0.0033065416,-0.4917491751682227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na7Hg3_gen_7674_relaxed__1_relaxed.cif,-0.2141932,Na7Hg3_gen_7674_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-no-sg,formula_Na2Ti3CuSe6_gen_3600_relaxed__1_relaxed.cif,0.0011517741,-2.754608279930817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Ti3CuSe6_gen_3600_relaxed__1_relaxed.cif,-0.69747245,Na2Ti3CuSe6_gen_3600_relaxed__1,3.1578947368421053,3.2969388975507
CrystalLLM-no-sg,formula_Na2SrSn8_gen_2201_relaxed__1_relaxed.cif,0.0003948249,-2.0810434851653703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SrSn8_gen_2201_relaxed__1_relaxed.cif,-0.203124,Na2SrSn8_gen_2201_relaxed__1,3.076923076923077,1.2064913185660096
CrystalLLM-no-sg,formula_Mg2(ScAg)3_gen_10909_relaxed__1_relaxed.cif,-0.00096515566,-1.0405797851492117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2(ScAg)3_gen_10909_relaxed__1_relaxed.cif,-0.22258416,Mg2(ScAg)3_gen_10909_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Mg2BPt4Rh_gen_2347_relaxed__1_relaxed.cif,-0.0026994087,-0.2987394121166918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2BPt4Rh_gen_2347_relaxed__1_relaxed.cif,-0.34649277,Mg2BPt4Rh_gen_2347_relaxed__1,4.444444444444445,2.499382639822665
CrystalLLM-no-sg,formula_Na3Sr5La_gen_11264_relaxed__1_relaxed.cif,-0.002582252,-0.4169466936403887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Sr5La_gen_11264_relaxed__1_relaxed.cif,-0.036654115,Na3Sr5La_gen_11264_relaxed__1,5.75,2.947456530637899
CrystalLLM-no-sg,formula_MgNiIr_gen_9480_relaxed__1_relaxed.cif,-0.0004312098,-4.1666352115220135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgNiIr_gen_9480_relaxed__1_relaxed.cif,0.5678228,MgNiIr_gen_9480_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LiSmCu2_gen_4941_relaxed__1_relaxed.cif,-0.0011804923,-1.3197552854654468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSmCu2_gen_4941_relaxed__1_relaxed.cif,-0.0954554,LiSmCu2_gen_4941_relaxed__1,7.0,2.1213203435596424
CrystalLLM-no-sg,formula_MnTl2Cu3S4_gen_4896_relaxed__1_relaxed.cif,0.0002097413,-1.714431053241869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTl2Cu3S4_gen_4896_relaxed__1_relaxed.cif,-0.51633304,MnTl2Cu3S4_gen_4896_relaxed__1,4.0,3.0550504633038935
CrystalLLM-no-sg,formula_Mn3W_gen_4907_relaxed__1_relaxed.cif,-0.0014286339,-0.7908213334257154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3W_gen_4907_relaxed__1_relaxed.cif,-0.011840075,Mn3W_gen_4907_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiLaInCo2_gen_6753_relaxed__1_relaxed.cif,0.00948447,-4.388633246238959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaInCo2_gen_6753_relaxed__1_relaxed.cif,0.060687706,LiLaInCo2_gen_6753_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Na2CaSbSe4_gen_3708_relaxed__1_relaxed.cif,0.9977671,-0.0086333613222839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CaSbSe4_gen_3708_relaxed__1_relaxed.cif,-1.2168435,Na2CaSbSe4_gen_3708_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_LiZn2Ni3F12_gen_11665_relaxed__1_relaxed.cif,1.0018277,-3.282893104220922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZn2Ni3F12_gen_11665_relaxed__1_relaxed.cif,-2.3545854,LiZn2Ni3F12_gen_11665_relaxed__1,3.4444444444444446,1.7069212773041351
CrystalLLM-no-sg,formula_Na2Hg3Sb_gen_11901_relaxed__1_relaxed.cif,-0.00077065825,-0.0505997781041042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Hg3Sb_gen_11901_relaxed__1_relaxed.cif,-0.26635015,Na2Hg3Sb_gen_11901_relaxed__1,5.333333333333333,2.6246692913372702
CrystalLLM-no-sg,formula_Mn3H2Os_gen_2001_relaxed__1_relaxed.cif,-0.0016972236,-2.2161210304846785e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3H2Os_gen_2001_relaxed__1_relaxed.cif,-0.05382353,Mn3H2Os_gen_2001_relaxed__1,5.0,3.3166247903554
CrystalLLM-no-sg,formula_LiTm2Pd_gen_4814_relaxed__1_relaxed.cif,8.902326e-05,-3.988613921062252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTm2Pd_gen_4814_relaxed__1_relaxed.cif,-0.5271145,LiTm2Pd_gen_4814_relaxed__1,6.0,1.224744871391589
CrystalLLM-no-sg,formula_Na2VCuO4_gen_5665_relaxed__1_relaxed.cif,-0.0005193949,-0.2048941907060358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2VCuO4_gen_5665_relaxed__1_relaxed.cif,-1.9076023,Na2VCuO4_gen_5665_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_MgZn2_gen_2738_relaxed__1_relaxed.cif,-0.0016355477,-1.448968941686546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZn2_gen_2738_relaxed__1_relaxed.cif,-0.11823863,MgZn2_gen_2738_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-no-sg,formula_LiPr(DyTe2)2_gen_11788_relaxed__1_relaxed.cif,1.0023052,-0.0696002123587711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr(DyTe2)2_gen_11788_relaxed__1_relaxed.cif,-1.5080769,LiPr(DyTe2)2_gen_11788_relaxed__1,4.25,1.1989578808281798
CrystalLLM-no-sg,formula_MgMnPdRh_gen_5696_relaxed__1_relaxed.cif,-0.0008750856,-3.990954908535316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgMnPdRh_gen_5696_relaxed__1_relaxed.cif,-0.16786478,MgMnPdRh_gen_5696_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na3GaSb2_gen_232_relaxed__1_relaxed.cif,-0.00058362633,-0.4217871116435856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3GaSb2_gen_232_relaxed__1_relaxed.cif,-0.39318818,Na3GaSb2_gen_232_relaxed__1,6.833333333333333,0.6871842709362768
CrystalLLM-no-sg,formula_Mg2Zn3_gen_2466_relaxed__1_relaxed.cif,0.00023586676,-7.974886854317215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Zn3_gen_2466_relaxed__1_relaxed.cif,-0.039881796,Mg2Zn3_gen_2466_relaxed__1,7.2,1.469693845669907
CrystalLLM-no-sg,formula_MnAg2Br7_gen_11098_relaxed__1_relaxed.cif,-0.0022255331,-2.5750792956262685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAg2Br7_gen_11098_relaxed__1_relaxed.cif,-0.56827176,MnAg2Br7_gen_11098_relaxed__1,4.0,2.0976176963403033
CrystalLLM-no-sg,formula_Na2AgGe3O8_gen_865_relaxed__1_relaxed.cif,0.99888957,-0.1604064453269011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2AgGe3O8_gen_865_relaxed__1_relaxed.cif,-1.2364669,Na2AgGe3O8_gen_865_relaxed__1,2.2666666666666666,1.18133634311129
CrystalLLM-no-sg,formula_LiPd2F6_gen_5369_relaxed__1_relaxed.cif,0.0014175512,9.352424202249816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPd2F6_gen_5369_relaxed__1_relaxed.cif,-1.9077954,LiPd2F6_gen_5369_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Na4LiCe3S8_gen_8571_relaxed__1_relaxed.cif,-4.9751252e-05,-1.1141146360444223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4LiCe3S8_gen_8571_relaxed__1_relaxed.cif,-1.2444152,Na4LiCe3S8_gen_8571_relaxed__1,1.4285714285714286,1.0497813183356477
CrystalLLM-no-sg,formula_MgSc4Rh2Au_gen_7483_relaxed__1_relaxed.cif,0.0005866848,-5.364929483654212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSc4Rh2Au_gen_7483_relaxed__1_relaxed.cif,-0.69185734,MgSc4Rh2Au_gen_7483_relaxed__1,5.25,2.222048604328897
CrystalLLM-no-sg,formula_Mn(SbO2)2_gen_3849_relaxed__1_relaxed.cif,0.99915016,-1.1880125890082749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn(SbO2)2_gen_3849_relaxed__1_relaxed.cif,-1.8857515,Mn(SbO2)2_gen_3849_relaxed__1,2.5714285714285716,1.5907898179514348
CrystalLLM-no-sg,formula_LiPrMgCd_gen_1998_relaxed__1_relaxed.cif,-0.0017285198,-4.158462957658332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrMgCd_gen_1998_relaxed__1_relaxed.cif,0.3130778,LiPrMgCd_gen_1998_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na2TlIn2_gen_1863_relaxed__1_relaxed.cif,-0.0005187914,-1.134914245223391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlIn2_gen_1863_relaxed__1_relaxed.cif,-0.1566629,Na2TlIn2_gen_1863_relaxed__1,6.8,2.315167380558045
CrystalLLM-no-sg,formula_MgGe2B3HO9_gen_6546_relaxed__1_relaxed.cif,0.012852967,-41.28789346570789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgGe2B3HO9_gen_6546_relaxed__1_relaxed.cif,-0.823364,MgGe2B3HO9_gen_6546_relaxed__1,3.230769230769231,1.8461538461538463
CrystalLLM-no-sg,formula_Na2TlAuBr6_gen_4321_relaxed__1_relaxed.cif,0.99887514,-0.2692361688077991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlAuBr6_gen_4321_relaxed__1_relaxed.cif,-1.3491824,Na2TlAuBr6_gen_4321_relaxed__1,3.2222222222222223,1.4740554623801778
CrystalLLM-no-sg,formula_Na2CrInSe4_gen_5857_relaxed__1_relaxed.cif,1.0065864,-1.0093318961223932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CrInSe4_gen_5857_relaxed__1_relaxed.cif,-0.7988939,Na2CrInSe4_gen_5857_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_LuMg7_gen_5939_relaxed__1_relaxed.cif,0.00042571872,-2.0519289648062253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuMg7_gen_5939_relaxed__1_relaxed.cif,0.047650352,LuMg7_gen_5939_relaxed__1,10.0,1.0
CrystalLLM-no-sg,formula_Na3Er2HfS6_gen_4024_relaxed__1_relaxed.cif,0.9997996,-7.811978011457732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Er2HfS6_gen_4024_relaxed__1_relaxed.cif,-1.6976103,Na3Er2HfS6_gen_4024_relaxed__1,2.857142857142857,1.124858267715973
CrystalLLM-no-sg,formula_Mg5Sb_gen_6500_relaxed__1_relaxed.cif,-0.00040429458,-1.756623405606503e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg5Sb_gen_6500_relaxed__1_relaxed.cif,-0.16066618,Mg5Sb_gen_6500_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MgBiAu_gen_10699_relaxed__1_relaxed.cif,-0.00058056414,-0.0438770772465731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBiAu_gen_10699_relaxed__1_relaxed.cif,-0.33095425,MgBiAu_gen_10699_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Mn(ZnPd4)2_gen_10389_relaxed__1_relaxed.cif,5.289912e-07,-0.2971114641379402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn(ZnPd4)2_gen_10389_relaxed__1_relaxed.cif,-0.22196952,Mn(ZnPd4)2_gen_10389_relaxed__1,9.25,2.5860201081971503
CrystalLLM-no-sg,formula_Mg3Ni_gen_4158_relaxed__1_relaxed.cif,-5.5309385e-05,-1.08270499858163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3Ni_gen_4158_relaxed__1_relaxed.cif,-0.11541332,Mg3Ni_gen_4158_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiYAu2_gen_9710_relaxed__1_relaxed.cif,-0.0016301014,6.7869032482956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYAu2_gen_9710_relaxed__1_relaxed.cif,-0.77638006,LiYAu2_gen_9710_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Na3PH2O3F5_gen_6605_relaxed__1_relaxed.cif,0.9996382,-0.7398971509671181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3PH2O3F5_gen_6605_relaxed__1_relaxed.cif,-2.1498845,Na3PH2O3F5_gen_6605_relaxed__1,1.8,1.2220201853215575
CrystalLLM-no-sg,formula_Lu2AlTl_gen_5230_relaxed__1_relaxed.cif,0.00011238083,-4.634266378810697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2AlTl_gen_5230_relaxed__1_relaxed.cif,0.24467745,Lu2AlTl_gen_5230_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_LiLaZnIn2_gen_5213_relaxed__1_relaxed.cif,-0.0017394051,-1.6093499492739365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaZnIn2_gen_5213_relaxed__1_relaxed.cif,-0.34134585,LiLaZnIn2_gen_5213_relaxed__1,5.2,3.4292856398964493
CrystalLLM-no-sg,formula_MgSc3Ga_gen_9594_relaxed__1_relaxed.cif,-0.0011674017,-2.5263038671492346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSc3Ga_gen_9594_relaxed__1_relaxed.cif,-0.2865718,MgSc3Ga_gen_9594_relaxed__1,6.8,3.1874754901018454
CrystalLLM-no-sg,formula_LiLaZnAu2_gen_9355_relaxed__1_relaxed.cif,-0.0015192255,-1.8500098083586407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaZnAu2_gen_9355_relaxed__1_relaxed.cif,-0.5357045,LiLaZnAu2_gen_9355_relaxed__1,3.6,2.332380757938121
CrystalLLM-no-sg,formula_Na4Zn3Au13_gen_1813_relaxed__1_relaxed.cif,-0.0012526214,-1.0550676593697657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Zn3Au13_gen_1813_relaxed__1_relaxed.cif,-0.20614256,Na4Zn3Au13_gen_1813_relaxed__1,8.4,3.1368774282716245
CrystalLLM-no-sg,formula_Na2Hg3Te4_gen_11279_relaxed__1_relaxed.cif,0.9968437,-5.341809234501351e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Hg3Te4_gen_11279_relaxed__1_relaxed.cif,-0.39932632,Na2Hg3Te4_gen_11279_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Na2Sr2Cu(RuO4)2_gen_3741_relaxed__1_relaxed.cif,0.015064133,-7.723961686351183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sr2Cu(RuO4)2_gen_3741_relaxed__1_relaxed.cif,-1.1673647,Na2Sr2Cu(RuO4)2_gen_3741_relaxed__1,2.5714285714285716,2.4989793835051293
CrystalLLM-no-sg,formula_Na3N2O7_gen_8783_relaxed__1_relaxed.cif,-0.0017342642,-4.2292652383879386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3N2O7_gen_8783_relaxed__1_relaxed.cif,-1.2519969,Na3N2O7_gen_8783_relaxed__1,3.5,3.278719262151
CrystalLLM-no-sg,formula_LiMgTlPb_gen_9878_relaxed__1_relaxed.cif,0.002330836,-2.6996419420796536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgTlPb_gen_9878_relaxed__1_relaxed.cif,0.034195125,LiMgTlPb_gen_9878_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Na2CaIn2_gen_11495_relaxed__1_relaxed.cif,-0.0010927916,-1.2569756422585283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CaIn2_gen_11495_relaxed__1_relaxed.cif,-0.2018578,Na2CaIn2_gen_11495_relaxed__1,6.0,1.0954451150103321
CrystalLLM-no-sg,formula_Mo2IrW_gen_3093_relaxed__1_relaxed.cif,-0.0009771772,-0.0453762917391836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mo2IrW_gen_3093_relaxed__1_relaxed.cif,-0.1888293,Mo2IrW_gen_3093_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Mg3CdGa_gen_6759_relaxed__1_relaxed.cif,-0.00093370676,-2.628181633895824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3CdGa_gen_6759_relaxed__1_relaxed.cif,-0.1168772,Mg3CdGa_gen_6759_relaxed__1,4.2,2.5612496949731396
CrystalLLM-no-sg,formula_LiScP3HPd4_gen_10283_relaxed__1_relaxed.cif,0.00024857372,-2.5531044905869966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiScP3HPd4_gen_10283_relaxed__1_relaxed.cif,-0.5187625,LiScP3HPd4_gen_10283_relaxed__1,6.0,2.0
CrystalLLM-no-sg,formula_Mg2ZnRh_gen_4412_relaxed__1_relaxed.cif,-0.000118043274,6.152098845174397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2ZnRh_gen_4412_relaxed__1_relaxed.cif,-0.37391979,Mg2ZnRh_gen_4412_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_LiV3O4_gen_10919_relaxed__1_relaxed.cif,0.99774337,-5.291868933547884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiV3O4_gen_10919_relaxed__1_relaxed.cif,-1.6165515,LiV3O4_gen_10919_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_MgZnCd2_gen_6767_relaxed__1_relaxed.cif,-0.0016847253,-1.031529045332016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZnCd2_gen_6767_relaxed__1_relaxed.cif,-0.08724826,MgZnCd2_gen_6767_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Mn(PO3)3_gen_11894_relaxed__1_relaxed.cif,1.0001012,-4.843303783346909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn(PO3)3_gen_11894_relaxed__1_relaxed.cif,-1.8148195,Mn(PO3)3_gen_11894_relaxed__1,1.7857142857142858,0.9394961741404219
CrystalLLM-no-sg,formula_Na4Se11_gen_4195_relaxed__1_relaxed.cif,0.9994174,-1.1954186412392986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Se11_gen_4195_relaxed__1_relaxed.cif,-0.6531733,Na4Se11_gen_4195_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_Na2Hg6Pt_gen_2792_relaxed__1_relaxed.cif,-0.0023669638,-0.3329445851375921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Hg6Pt_gen_2792_relaxed__1_relaxed.cif,-0.22355384,Na2Hg6Pt_gen_2792_relaxed__1,2.4,1.8547236990991407
CrystalLLM-no-sg,formula_Na3Ho3I10_gen_731_relaxed__1_relaxed.cif,-0.00059254095,-0.8929288101711291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Ho3I10_gen_731_relaxed__1_relaxed.cif,-1.2780458,Na3Ho3I10_gen_731_relaxed__1,2.8,1.939071942966532
CrystalLLM-no-sg,formula_Na3AlSb3S8_gen_9673_relaxed__1_relaxed.cif,0.20329082,-1.454878127048116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3AlSb3S8_gen_9673_relaxed__1_relaxed.cif,-0.9944179,Na3AlSb3S8_gen_9673_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Na3Ce3YSe8_gen_1327_relaxed__1_relaxed.cif,1.98856e-05,-0.3012643449956229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Ce3YSe8_gen_1327_relaxed__1_relaxed.cif,-1.0305855,Na3Ce3YSe8_gen_1327_relaxed__1,1.25,0.4330127018922193
CrystalLLM-no-sg,formula_LuTaRu2_gen_9131_relaxed__1_relaxed.cif,-0.00037911534,-7.396938052101884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuTaRu2_gen_9131_relaxed__1_relaxed.cif,-0.5090163,LuTaRu2_gen_9131_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Mn3Co_gen_10965_relaxed__1_relaxed.cif,-0.002491638,-4.568525450864261e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3Co_gen_10965_relaxed__1_relaxed.cif,0.014369756,Mn3Co_gen_10965_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiP2_gen_1993_relaxed__1_relaxed.cif,0.99969923,-4.684056155354419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiP2_gen_1993_relaxed__1_relaxed.cif,-0.20394745,LiP2_gen_1993_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_LiPrSi_gen_2857_relaxed__1_relaxed.cif,-8.59946e-05,-1.0686415946829129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrSi_gen_2857_relaxed__1_relaxed.cif,-0.46068305,LiPrSi_gen_2857_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_LiMnPbO3_gen_11891_relaxed__1_relaxed.cif,0.007427722,-1.6290741148128425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnPbO3_gen_11891_relaxed__1_relaxed.cif,-1.0675337,LiMnPbO3_gen_11891_relaxed__1,2.3333333333333335,1.4337208778404378
CrystalLLM-no-sg,formula_LiTm3(ScTe3)2_gen_1913_relaxed__1_relaxed.cif,0.0019100234,-0.0135296838657911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTm3(ScTe3)2_gen_1913_relaxed__1_relaxed.cif,-1.1833644,LiTm3(ScTe3)2_gen_1913_relaxed__1,4.7272727272727275,1.212878551284212
CrystalLLM-no-sg,formula_Li_gen_2392_relaxed__1_relaxed.cif,-0.002980344,-3.412916881339945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Li_gen_2392_relaxed__1_relaxed.cif,0.034984037,Li_gen_2392_relaxed__1,4.5,0.8660254037844386
CrystalLLM-no-sg,formula_Na7(SnSb)2_gen_3370_relaxed__1_relaxed.cif,0.00038070604,-0.9232587840044566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na7(SnSb)2_gen_3370_relaxed__1_relaxed.cif,-0.29372218,Na7(SnSb)2_gen_3370_relaxed__1,7.090909090909091,1.2398346997259868
CrystalLLM-no-sg,formula_Na2CuSnCl5_gen_3429_relaxed__1_relaxed.cif,1.00056,-0.0165654853087157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CuSnCl5_gen_3429_relaxed__1_relaxed.cif,-1.5494021,Na2CuSnCl5_gen_3429_relaxed__1,3.111111111111111,1.6629588385661962
CrystalLLM-no-sg,formula_LiY2PdC_gen_11522_relaxed__1_relaxed.cif,0.0020989291,-3.6094330372011263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiY2PdC_gen_11522_relaxed__1_relaxed.cif,-0.45791072,LiY2PdC_gen_11522_relaxed__1,3.2,0.9797958971132712
CrystalLLM-no-sg,formula_LuAgHg_gen_2238_relaxed__1_relaxed.cif,-6.470084e-05,-2.136778954429596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuAgHg_gen_2238_relaxed__1_relaxed.cif,0.10473314,LuAgHg_gen_2238_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Na2RuF7_gen_5274_relaxed__1_relaxed.cif,0.99992883,-4.195738603952893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2RuF7_gen_5274_relaxed__1_relaxed.cif,-2.3975933,Na2RuF7_gen_5274_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_LuAlHg2_gen_8_relaxed__1_relaxed.cif,-0.0010068938,-0.7307694877082781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuAlHg2_gen_8_relaxed__1_relaxed.cif,-0.34123862,LuAlHg2_gen_8_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_Na6Rh_gen_11364_relaxed__1_relaxed.cif,-0.0028190836,-0.0001208294441187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na6Rh_gen_11364_relaxed__1_relaxed.cif,0.037281692,Na6Rh_gen_11364_relaxed__1,5.538461538461538,5.32938710021193
CrystalLLM-no-sg,formula_LiYPb2_gen_5541_relaxed__1_relaxed.cif,-0.0010239333,-54.24168616222352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYPb2_gen_5541_relaxed__1_relaxed.cif,-0.15139998,LiYPb2_gen_5541_relaxed__1,5.5,7.22841614740048
CrystalLLM-no-sg,formula_Na(SnTe2)2_gen_6768_relaxed__1_relaxed.cif,0.04203496,-0.0032546311671475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(SnTe2)2_gen_6768_relaxed__1_relaxed.cif,-0.60294867,Na(SnTe2)2_gen_6768_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_LiPd3Au4_gen_9004_relaxed__1_relaxed.cif,0.00015155971,-1.5285777791409607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPd3Au4_gen_9004_relaxed__1_relaxed.cif,-0.19881618,LiPd3Au4_gen_9004_relaxed__1,7.25,1.299038105676658
CrystalLLM-no-sg,formula_MgV2PdO6_gen_4356_relaxed__1_relaxed.cif,-0.0026527792,-7.981056245816433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgV2PdO6_gen_4356_relaxed__1_relaxed.cif,-1.333627,MgV2PdO6_gen_4356_relaxed__1,2.5714285714285716,3.849198167230709
CrystalLLM-no-sg,formula_Na3LiS2_gen_9036_relaxed__1_relaxed.cif,0.99841726,-4.527455674410817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3LiS2_gen_9036_relaxed__1_relaxed.cif,-1.2704443,Na3LiS2_gen_9036_relaxed__1,7.0,2.943920288775949
CrystalLLM-no-sg,formula_Na(Cd3Sn)2_gen_1393_relaxed__1_relaxed.cif,-0.0012512058,-0.4905159996921846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(Cd3Sn)2_gen_1393_relaxed__1_relaxed.cif,-0.08196123,Na(Cd3Sn)2_gen_1393_relaxed__1,5.333333333333333,1.0540925533894598
CrystalLLM-no-sg,formula_Na3Ho2FeO6_gen_5177_relaxed__1_relaxed.cif,0.0028405897,-5.929591774140894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Ho2FeO6_gen_5177_relaxed__1_relaxed.cif,-2.2691197,Na3Ho2FeO6_gen_5177_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiTb2Nb2V2O12_gen_1320_relaxed__1_relaxed.cif,1.001036,-0.1961797531332903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb2Nb2V2O12_gen_1320_relaxed__1_relaxed.cif,-3.1813555,LiTb2Nb2V2O12_gen_1320_relaxed__1,3.4,1.5937377450509227
CrystalLLM-no-sg,formula_Mn2PdAuN_gen_9397_relaxed__1_relaxed.cif,-0.0010733567,-0.8995688103277137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2PdAuN_gen_9397_relaxed__1_relaxed.cif,-0.27162886,Mn2PdAuN_gen_9397_relaxed__1,5.0,3.847076812334269
CrystalLLM-no-sg,formula_Mg3Ga3Ge2Pt_gen_11336_relaxed__1_relaxed.cif,-3.84897e-05,-9.805819196833689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3Ga3Ge2Pt_gen_11336_relaxed__1_relaxed.cif,-0.349311,Mg3Ga3Ge2Pt_gen_11336_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_LiPr2TmSe5_gen_6808_relaxed__1_relaxed.cif,0.99978495,-8.320182599033732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr2TmSe5_gen_6808_relaxed__1_relaxed.cif,-1.6862129,LiPr2TmSe5_gen_6808_relaxed__1,3.375,1.8666480653835098
CrystalLLM-no-sg,formula_LiY2ErC_gen_4_relaxed__1_relaxed.cif,-0.0020362064,-5.931537210644112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiY2ErC_gen_4_relaxed__1_relaxed.cif,0.42493513,LiY2ErC_gen_4_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_MgCdAg2_gen_1725_relaxed__1_relaxed.cif,-0.0016608015,-1.0247308351600764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCdAg2_gen_1725_relaxed__1_relaxed.cif,-0.14158747,MgCdAg2_gen_1725_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Na2CoCuH6_gen_7726_relaxed__1_relaxed.cif,-0.0009178035,-1.921231707274407e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CoCuH6_gen_7726_relaxed__1_relaxed.cif,-0.2525247,Na2CoCuH6_gen_7726_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_MgSe2_gen_1144_relaxed__1_relaxed.cif,0.9966979,-0.5143189227718401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSe2_gen_1144_relaxed__1_relaxed.cif,-0.9352424,MgSe2_gen_1144_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_MnBe5_gen_5774_relaxed__1_relaxed.cif,-0.0029978678,-1.6980592610342973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnBe5_gen_5774_relaxed__1_relaxed.cif,-0.042427406,MnBe5_gen_5774_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_MnZn2Pd_gen_1096_relaxed__1_relaxed.cif,-0.0007940717,-1.456431822631326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZn2Pd_gen_1096_relaxed__1_relaxed.cif,-0.22405612,MnZn2Pd_gen_1096_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiScBiAu_gen_4882_relaxed__1_relaxed.cif,-0.0023880675,-1.7523274517831744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiScBiAu_gen_4882_relaxed__1_relaxed.cif,-0.6634064,LiScBiAu_gen_4882_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Na5Ga2Ge2Se9_gen_10413_relaxed__1_relaxed.cif,0.99873924,-0.4621515039663086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Ga2Ge2Se9_gen_10413_relaxed__1_relaxed.cif,-0.79900444,Na5Ga2Ge2Se9_gen_10413_relaxed__1,2.6666666666666665,1.1055415967851334
CrystalLLM-no-sg,formula_Na4HPt2Pb5_gen_11563_relaxed__1_relaxed.cif,-0.0012219958,-21.095980378820283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4HPt2Pb5_gen_11563_relaxed__1_relaxed.cif,0.020533383,Na4HPt2Pb5_gen_11563_relaxed__1,4.888888888888889,2.0245407953653998
CrystalLLM-no-sg,formula_Na4ZrSc3Se8_gen_2734_relaxed__1_relaxed.cif,-0.0026622824,-8.972111454926459e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4ZrSc3Se8_gen_2734_relaxed__1_relaxed.cif,-1.4844917,Na4ZrSc3Se8_gen_2734_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na2ScInS4_gen_1938_relaxed__1_relaxed.cif,0.9985341,-1.8503845961624004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2ScInS4_gen_1938_relaxed__1_relaxed.cif,-1.4942802,Na2ScInS4_gen_1938_relaxed__1,5.25,0.82915619758885
CrystalLLM-no-sg,formula_MoPRu_gen_3544_relaxed__1_relaxed.cif,0.00015714392,-1.622331710308845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MoPRu_gen_3544_relaxed__1_relaxed.cif,-0.50655794,MoPRu_gen_3544_relaxed__1,4.0,2.160246899469287
CrystalLLM-no-sg,formula_Mg3CdNi8_gen_4262_relaxed__1_relaxed.cif,-0.000270918,-4.72267225207633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3CdNi8_gen_4262_relaxed__1_relaxed.cif,0.19228783,Mg3CdNi8_gen_4262_relaxed__1,6.0,2.385855756810896
CrystalLLM-no-sg,formula_LiNdHPt_gen_5612_relaxed__1_relaxed.cif,-0.0028215945,-2.7009059744337853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNdHPt_gen_5612_relaxed__1_relaxed.cif,-0.6199509,LiNdHPt_gen_5612_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Na4Ho3TmTe8_gen_5064_relaxed__1_relaxed.cif,0.99811304,-1.1929606681005842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Ho3TmTe8_gen_5064_relaxed__1_relaxed.cif,-1.2985604,Na4Ho3TmTe8_gen_5064_relaxed__1,2.1333333333333333,1.024152766382481
CrystalLLM-no-sg,formula_Mg2Cd2W2O11_gen_7128_relaxed__1_relaxed.cif,0.9994215,-0.4511567508416221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Cd2W2O11_gen_7128_relaxed__1_relaxed.cif,-2.009509,Mg2Cd2W2O11_gen_7128_relaxed__1,2.3529411764705883,1.3694643208026842
CrystalLLM-no-sg,formula_Na2Sr6As3Se_gen_3714_relaxed__1_relaxed.cif,0.00300489,-2.6971355736219893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sr6As3Se_gen_3714_relaxed__1_relaxed.cif,-0.84713364,Na2Sr6As3Se_gen_3714_relaxed__1,4.0,3.508232077228117
CrystalLLM-no-sg,formula_LiPr4Ti3O12_gen_3531_relaxed__1_relaxed.cif,0.00035256892,-9.25875799382366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr4Ti3O12_gen_3531_relaxed__1_relaxed.cif,-3.360881,LiPr4Ti3O12_gen_3531_relaxed__1,2.9411764705882355,1.7310516434779013
CrystalLLM-no-sg,formula_LiSm2YTe4_gen_1379_relaxed__1_relaxed.cif,0.9988067,-2.1602962562660784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSm2YTe4_gen_1379_relaxed__1_relaxed.cif,-1.4170796,LiSm2YTe4_gen_1379_relaxed__1,4.857142857142857,0.8329931278350429
CrystalLLM-no-sg,formula_LiSmPt4_gen_8761_relaxed__1_relaxed.cif,-0.0024352223,-1.2380342603055805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSmPt4_gen_8761_relaxed__1_relaxed.cif,-0.8110988,LiSmPt4_gen_8761_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Na2Tl2Bi2Au5_gen_3130_relaxed__1_relaxed.cif,-0.0017435029,-0.008454154301194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Tl2Bi2Au5_gen_3130_relaxed__1_relaxed.cif,-0.21484667,Na2Tl2Bi2Au5_gen_3130_relaxed__1,4.222222222222222,1.314684396244359
CrystalLLM-no-sg,formula_Na2TaIBr8_gen_11802_relaxed__1_relaxed.cif,1.0021212,-0.2419298046202242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TaIBr8_gen_11802_relaxed__1_relaxed.cif,-1.328987,Na2TaIBr8_gen_11802_relaxed__1,2.6153846153846154,1.3888823142513684
CrystalLLM-no-sg,formula_MgCdPb2_gen_7985_relaxed__1_relaxed.cif,-0.0017213561,-0.8996155550926415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCdPb2_gen_7985_relaxed__1_relaxed.cif,-0.0059677362,MgCdPb2_gen_7985_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Lu2GeC_gen_8871_relaxed__1_relaxed.cif,-0.00063054636,-8.258345592886911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2GeC_gen_8871_relaxed__1_relaxed.cif,0.379921,Lu2GeC_gen_8871_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na2Li3AlF8_gen_4664_relaxed__1_relaxed.cif,0.9998671,-1.6545776447508778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Li3AlF8_gen_4664_relaxed__1_relaxed.cif,-2.9194984,Na2Li3AlF8_gen_4664_relaxed__1,2.3333333333333335,1.7950549357115015
CrystalLLM-no-sg,formula_Mo_gen_8566_relaxed__1_relaxed.cif,-0.00067339465,-5.557655015958485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mo_gen_8566_relaxed__1_relaxed.cif,1.1302711,Mo_gen_8566_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Lu3CuAg2_gen_8637_relaxed__1_relaxed.cif,-0.00028999895,-1.000089811466118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu3CuAg2_gen_8637_relaxed__1_relaxed.cif,-0.2820453,Lu3CuAg2_gen_8637_relaxed__1,4.333333333333333,2.560381915956203
CrystalLLM-no-sg,formula_LiTmAgAu_gen_8753_relaxed__1_relaxed.cif,-0.00025500357,-3.631912773436878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTmAgAu_gen_8753_relaxed__1_relaxed.cif,-0.03052701,LiTmAgAu_gen_8753_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_Na2GaH6Pd_gen_9706_relaxed__1_relaxed.cif,0.997463,-12.600251267486984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2GaH6Pd_gen_9706_relaxed__1_relaxed.cif,-0.2826242,Na2GaH6Pd_gen_9706_relaxed__1,3.0,3.0983866769659336
CrystalLLM-no-sg,formula_Na3LiMnBr2F5_gen_8085_relaxed__1_relaxed.cif,0.010927729,-8.306389321565737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3LiMnBr2F5_gen_8085_relaxed__1_relaxed.cif,-1.6049876,Na3LiMnBr2F5_gen_8085_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_Na4ZrO4_gen_11761_relaxed__1_relaxed.cif,-0.0016951486,-3.553062283947714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4ZrO4_gen_11761_relaxed__1_relaxed.cif,-0.8910965,Na4ZrO4_gen_11761_relaxed__1,3.4285714285714284,2.498979383505129
CrystalLLM-no-sg,formula_LiMgSi_gen_6689_relaxed__1_relaxed.cif,-0.00055179745,-1.5116138931338186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgSi_gen_6689_relaxed__1_relaxed.cif,-0.16440749,LiMgSi_gen_6689_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-no-sg,formula_Na2Ge(RhS3)2_gen_9555_relaxed__1_relaxed.cif,-0.0017424673,3.1657908528518074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Ge(RhS3)2_gen_9555_relaxed__1_relaxed.cif,-0.9073949,Na2Ge(RhS3)2_gen_9555_relaxed__1,4.363636363636363,1.4937887931959075
CrystalLLM-no-sg,formula_Na11VO7_gen_10289_relaxed__1_relaxed.cif,0.9989823,-0.1669909462221908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na11VO7_gen_10289_relaxed__1_relaxed.cif,-2.2324321,Na11VO7_gen_10289_relaxed__1,2.625,1.4947825928876748
CrystalLLM-no-sg,formula_Mg5Cd3Au4_gen_2713_relaxed__1_relaxed.cif,-0.0017043762,-1.4120407994345985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg5Cd3Au4_gen_2713_relaxed__1_relaxed.cif,-0.33514732,Mg5Cd3Au4_gen_2713_relaxed__1,4.666666666666667,2.494438257849294
CrystalLLM-no-sg,formula_MgI2_gen_808_relaxed__1_relaxed.cif,0.9993659,-1.910123298251976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgI2_gen_808_relaxed__1_relaxed.cif,-1.0367962,MgI2_gen_808_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_Mn4C3_gen_7982_relaxed__1_relaxed.cif,-0.0015121028,-2.366410329688379e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn4C3_gen_7982_relaxed__1_relaxed.cif,0.025061712,Mn4C3_gen_7982_relaxed__1,3.7142857142857144,1.0301575072754257
CrystalLLM-no-sg,formula_Na2TlCuCl5_gen_3421_relaxed__1_relaxed.cif,1.0018592,-2.3573571810766905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TlCuCl5_gen_3421_relaxed__1_relaxed.cif,-1.5542104,Na2TlCuCl5_gen_3421_relaxed__1,3.5555555555555554,2.7125679146074893
CrystalLLM-no-sg,formula_Na2BiPd_gen_2320_relaxed__1_relaxed.cif,-0.0019417778,-2.4386103751745147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2BiPd_gen_2320_relaxed__1_relaxed.cif,-0.21779087,Na2BiPd_gen_2320_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_MgBe2Pt3_gen_8575_relaxed__1_relaxed.cif,-0.0024355613,-4.6473940997947633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBe2Pt3_gen_8575_relaxed__1_relaxed.cif,-0.5694338,MgBe2Pt3_gen_8575_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MnTlPd2_gen_7374_relaxed__1_relaxed.cif,-0.00029155612,-1.1938472057096725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTlPd2_gen_7374_relaxed__1_relaxed.cif,-0.24452561,MnTlPd2_gen_7374_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na(Cd4Hg)2_gen_6072_relaxed__1_relaxed.cif,-0.0017153136,-0.3577721260636916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(Cd4Hg)2_gen_6072_relaxed__1_relaxed.cif,-0.12492658,Na(Cd4Hg)2_gen_6072_relaxed__1,9.333333333333334,3.2998316455372216
CrystalLLM-no-sg,formula_LiYSe2_gen_11831_relaxed__1_relaxed.cif,0.99937606,-1.2273047832942917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYSe2_gen_11831_relaxed__1_relaxed.cif,-1.818947,LiYSe2_gen_11831_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiMg3In5_gen_2527_relaxed__1_relaxed.cif,-0.0012163445,-1.3783947625436517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMg3In5_gen_2527_relaxed__1_relaxed.cif,-0.13773924,LiMg3In5_gen_2527_relaxed__1,6.75,1.299038105676658
CrystalLLM-no-sg,formula_Na2SnBi_gen_340_relaxed__1_relaxed.cif,-0.0017278753,-0.5558395896118313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SnBi_gen_340_relaxed__1_relaxed.cif,-0.28171134,Na2SnBi_gen_340_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MgSi4Ir2Pt_gen_11457_relaxed__1_relaxed.cif,0.0007763542,-1.0501796903554445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSi4Ir2Pt_gen_11457_relaxed__1_relaxed.cif,-0.6450965,MgSi4Ir2Pt_gen_11457_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_LiV3(FeO3)4_gen_3013_relaxed__1_relaxed.cif,0.9989065,-0.4832425420555985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiV3(FeO3)4_gen_3013_relaxed__1_relaxed.cif,-1.966533,LiV3(FeO3)4_gen_3013_relaxed__1,2.25,1.5124483462254175
CrystalLLM-no-sg,formula_LiMgAg_gen_9739_relaxed__1_relaxed.cif,-0.0008236654,-2.4691982259795333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgAg_gen_9739_relaxed__1_relaxed.cif,-0.17917062,LiMgAg_gen_9739_relaxed__1,3.4285714285714284,1.3997084244475302
CrystalLLM-no-sg,formula_Mg2AlCu(CO3)4_gen_4032_relaxed__1_relaxed.cif,1.0012622,-2.9376326407670863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2AlCu(CO3)4_gen_4032_relaxed__1_relaxed.cif,-2.0187979,Mg2AlCu(CO3)4_gen_4032_relaxed__1,1.6666666666666667,0.6666666666666666
CrystalLLM-no-sg,formula_Mo3Pt2Rh3_gen_7445_relaxed__1_relaxed.cif,-0.00056521967,-4.85473590470951e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mo3Pt2Rh3_gen_7445_relaxed__1_relaxed.cif,-0.32417506,Mo3Pt2Rh3_gen_7445_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Lu2RuAu_gen_4038_relaxed__1_relaxed.cif,-0.00096251443,-8.804351242410314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2RuAu_gen_4038_relaxed__1_relaxed.cif,-0.74526715,Lu2RuAu_gen_4038_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiZrSe2_gen_172_relaxed__1_relaxed.cif,-0.00027908385,-1.522171508132787e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZrSe2_gen_172_relaxed__1_relaxed.cif,-1.5614524,LiZrSe2_gen_172_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgZrCr4_gen_9667_relaxed__1_relaxed.cif,-0.0015980452,-3.127208709272152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZrCr4_gen_9667_relaxed__1_relaxed.cif,0.27100128,MgZrCr4_gen_9667_relaxed__1,5.333333333333333,2.211083193570267
CrystalLLM-no-sg,formula_MgAg2AuCl6_gen_6389_relaxed__1_relaxed.cif,1.0014137,-1.0600722077065381e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAg2AuCl6_gen_6389_relaxed__1_relaxed.cif,-1.182133,MgAg2AuCl6_gen_6389_relaxed__1,2.6,1.3564659966250536
CrystalLLM-no-sg,formula_Mg3GaPd2_gen_7837_relaxed__1_relaxed.cif,-0.00050134957,-1.5372981085754036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3GaPd2_gen_7837_relaxed__1_relaxed.cif,-0.49361205,Mg3GaPd2_gen_7837_relaxed__1,11.0,1.0
CrystalLLM-no-sg,formula_Mn2TlBr12_gen_10352_relaxed__1_relaxed.cif,0.9978304,-1.6592802030997769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2TlBr12_gen_10352_relaxed__1_relaxed.cif,-0.8571032,Mn2TlBr12_gen_10352_relaxed__1,2.5,2.6457513110645907
CrystalLLM-no-sg,formula_Na2Sr4N_gen_5456_relaxed__1_relaxed.cif,-0.0028663762,-4.520366478621437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sr4N_gen_5456_relaxed__1_relaxed.cif,-0.2678705,Na2Sr4N_gen_5456_relaxed__1,2.0,1.224744871391589
CrystalLLM-no-sg,formula_MnIn2HF6_gen_6306_relaxed__1_relaxed.cif,1.0020869,-1.615835257064454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnIn2HF6_gen_6306_relaxed__1_relaxed.cif,-2.4256024,MnIn2HF6_gen_6306_relaxed__1,3.0,1.5491933384829668
CrystalLLM-no-sg,formula_LiVPPbO6_gen_546_relaxed__1_relaxed.cif,0.9985024,-0.6699492144239722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiVPPbO6_gen_546_relaxed__1_relaxed.cif,-2.055837,LiVPPbO6_gen_546_relaxed__1,1.6,1.0198039027185568
CrystalLLM-no-sg,formula_Na2LiHg2_gen_11612_relaxed__1_relaxed.cif,-0.0035056844,-7.875259463893184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2LiHg2_gen_11612_relaxed__1_relaxed.cif,-0.26080135,Na2LiHg2_gen_11612_relaxed__1,6.8,3.4292856398964497
CrystalLLM-no-sg,formula_Na2La3Tb3S8_gen_10822_relaxed__1_relaxed.cif,0.99938977,-1.1331170075743352e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2La3Tb3S8_gen_10822_relaxed__1_relaxed.cif,-2.2550356,Na2La3Tb3S8_gen_10822_relaxed__1,4.8,1.0456258094238748
CrystalLLM-no-sg,formula_MgIn_gen_846_relaxed__1_relaxed.cif,-0.0007944666,-6.95718537637999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgIn_gen_846_relaxed__1_relaxed.cif,-0.0653398,MgIn_gen_846_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiTmAu_gen_5171_relaxed__1_relaxed.cif,-0.0014353283,-1.7820424336153524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTmAu_gen_5171_relaxed__1_relaxed.cif,-0.630688,LiTmAu_gen_5171_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_MgZnPt_gen_9007_relaxed__1_relaxed.cif,-0.0007610433,-1.879641826286678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZnPt_gen_9007_relaxed__1_relaxed.cif,-0.508394,MgZnPt_gen_9007_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_LiMnF4_gen_2167_relaxed__1_relaxed.cif,1.0005535,-1.0358640362213671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnF4_gen_2167_relaxed__1_relaxed.cif,-2.9063642,LiMnF4_gen_2167_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_Na2SnI6_gen_2119_relaxed__1_relaxed.cif,1.0006926,-1.270005788861691e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SnI6_gen_2119_relaxed__1_relaxed.cif,-1.0398539,Na2SnI6_gen_2119_relaxed__1,3.111111111111111,1.4487116456005886
CrystalLLM-no-sg,formula_LiZnPt2_gen_7578_relaxed__1_relaxed.cif,-0.0029503666,-3.5309366345558564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnPt2_gen_7578_relaxed__1_relaxed.cif,-0.43834913,LiZnPt2_gen_7578_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_LiY(NiBi)2_gen_3757_relaxed__1_relaxed.cif,0.0003205575,-0.7911478494039709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiY(NiBi)2_gen_3757_relaxed__1_relaxed.cif,-0.39647114,LiY(NiBi)2_gen_3757_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-no-sg,formula_LiYGa2_gen_274_relaxed__1_relaxed.cif,-0.0026170835,-3.130925389644129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYGa2_gen_274_relaxed__1_relaxed.cif,0.35328385,LiYGa2_gen_274_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Na5Sb2Se7_gen_9218_relaxed__1_relaxed.cif,1.0046781,-0.5109397728961439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Sb2Se7_gen_9218_relaxed__1_relaxed.cif,-0.7332257,Na5Sb2Se7_gen_9218_relaxed__1,2.8666666666666667,0.9568466729604883
CrystalLLM-no-sg,formula_MnHOsRh2_gen_8964_relaxed__1_relaxed.cif,-0.0009024218,-1.0360950891537903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnHOsRh2_gen_8964_relaxed__1_relaxed.cif,-0.12626429,MnHOsRh2_gen_8964_relaxed__1,6.4,4.673328578219168
CrystalLLM-no-sg,formula_Na2Sc3_gen_3895_relaxed__1_relaxed.cif,-0.0017289743,-5.5835115326042454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sc3_gen_3895_relaxed__1_relaxed.cif,0.4493988,Na2Sc3_gen_3895_relaxed__1,9.6,1.2
CrystalLLM-no-sg,formula_LiTe3Pb2_gen_6875_relaxed__1_relaxed.cif,-0.001567781,-2.3445018743418715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTe3Pb2_gen_6875_relaxed__1_relaxed.cif,-0.5139251,LiTe3Pb2_gen_6875_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_Mg3Cd3Ni2Pd_gen_8070_relaxed__1_relaxed.cif,-0.00027418882,-1.765597350087344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3Cd3Ni2Pd_gen_8070_relaxed__1_relaxed.cif,-0.29939812,Mg3Cd3Ni2Pd_gen_8070_relaxed__1,3.625,1.79843682124227
CrystalLLM-no-sg,formula_MgSiAs2_gen_8644_relaxed__1_relaxed.cif,-0.000674285,-1.5936168059058522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSiAs2_gen_8644_relaxed__1_relaxed.cif,-0.22935227,MgSiAs2_gen_8644_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_N7O_gen_561_relaxed__1_relaxed.cif,0.9998181,-1.5551290044812214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_N7O_gen_561_relaxed__1_relaxed.cif,-0.56912917,N7O_gen_561_relaxed__1,1.25,0.4330127018922193
CrystalLLM-no-sg,formula_MnCrAg2SbS6_gen_2595_relaxed__1_relaxed.cif,0.0030467324,-0.1052869697550219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCrAg2SbS6_gen_2595_relaxed__1_relaxed.cif,-0.648153,MnCrAg2SbS6_gen_2595_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_LiZnPd_gen_2838_relaxed__1_relaxed.cif,-0.0036436506,-6.750598693713432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnPd_gen_2838_relaxed__1_relaxed.cif,-0.016708821,LiZnPd_gen_2838_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_LiSm(MgPd2)2_gen_3472_relaxed__1_relaxed.cif,-0.0008212775,-6.720972327897278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSm(MgPd2)2_gen_3472_relaxed__1_relaxed.cif,-0.6216416,LiSm(MgPd2)2_gen_3472_relaxed__1,5.4,2.4166091947189146
CrystalLLM-no-sg,formula_Na2NdCuF8_gen_5679_relaxed__1_relaxed.cif,0.00018361956,-6.767593859482158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2NdCuF8_gen_5679_relaxed__1_relaxed.cif,-2.8429925,Na2NdCuF8_gen_5679_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Na2Sn3TeSe6_gen_1532_relaxed__1_relaxed.cif,0.07765739,-1.379540395142545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Sn3TeSe6_gen_1532_relaxed__1_relaxed.cif,-0.39892817,Na2Sn3TeSe6_gen_1532_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgCu5Au12_gen_3687_relaxed__1_relaxed.cif,0.00016622618,-1.7440961859823008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCu5Au12_gen_3687_relaxed__1_relaxed.cif,-0.008882463,MgCu5Au12_gen_3687_relaxed__1,7.111111111111111,3.510126444206959
CrystalLLM-no-sg,formula_Na3In2PdO6_gen_11407_relaxed__1_relaxed.cif,0.0024325028,-6.412229941044063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3In2PdO6_gen_11407_relaxed__1_relaxed.cif,-1.5203943,Na3In2PdO6_gen_11407_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_LuNiRh2_gen_8016_relaxed__1_relaxed.cif,-0.0013949648,-3.164817723973509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuNiRh2_gen_8016_relaxed__1_relaxed.cif,-0.010136649,LuNiRh2_gen_8016_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Na2Cu5PdI12_gen_46_relaxed__1_relaxed.cif,0.99992406,-0.6957650045453804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Cu5PdI12_gen_46_relaxed__1_relaxed.cif,-0.413504,Na2Cu5PdI12_gen_46_relaxed__1,3.4210526315789473,1.2275688199674315
CrystalLLM-no-sg,formula_Na7NiO4_gen_1220_relaxed__1_relaxed.cif,1.0034201,-7.605373468413022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na7NiO4_gen_1220_relaxed__1_relaxed.cif,-0.9286164,Na7NiO4_gen_1220_relaxed__1,4.0,3.0983866769659336
CrystalLLM-no-sg,formula_Na4Li2Tb3O3_gen_1971_relaxed__1_relaxed.cif,-0.00066044927,-5.697593074484236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Li2Tb3O3_gen_1971_relaxed__1_relaxed.cif,-1.9332368,Na4Li2Tb3O3_gen_1971_relaxed__1,3.5,0.9574271077563381
CrystalLLM-no-sg,formula_Na5Cd2Pb3_gen_766_relaxed__1_relaxed.cif,-0.002614729,-2.286509197597322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Cd2Pb3_gen_766_relaxed__1_relaxed.cif,-0.020524964,Na5Cd2Pb3_gen_766_relaxed__1,2.6,3.4698703145794947
CrystalLLM-no-sg,formula_Mg2Sc3_gen_3928_relaxed__1_relaxed.cif,-0.0016487688,-1.6582190886178123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2Sc3_gen_3928_relaxed__1_relaxed.cif,0.09114605,Mg2Sc3_gen_3928_relaxed__1,11.0,0.0
CrystalLLM-no-sg,formula_Na(MgSb)2_gen_2181_relaxed__1_relaxed.cif,1.0011388,-0.715971021492948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(MgSb)2_gen_2181_relaxed__1_relaxed.cif,-0.45869538,Na(MgSb)2_gen_2181_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_MgBC_gen_7162_relaxed__1_relaxed.cif,1.0003833,-3.538622196746181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgBC_gen_7162_relaxed__1_relaxed.cif,-0.05673459,MgBC_gen_7162_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Na3Pr2ScSe6_gen_1267_relaxed__1_relaxed.cif,-0.0007605441,-0.6141663056204334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Pr2ScSe6_gen_1267_relaxed__1_relaxed.cif,-1.2891002,Na3Pr2ScSe6_gen_1267_relaxed__1,5.333333333333333,3.3499585403736303
CrystalLLM-no-sg,formula_Na5Tl2Br9_gen_500_relaxed__1_relaxed.cif,0.9981532,-3.433345793661135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Tl2Br9_gen_500_relaxed__1_relaxed.cif,-1.2745551,Na5Tl2Br9_gen_500_relaxed__1,3.6,2.4979991993593593
CrystalLLM-no-sg,formula_LuAg2_gen_2882_relaxed__1_relaxed.cif,-0.0008045621,-0.4815343495483932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuAg2_gen_2882_relaxed__1_relaxed.cif,-0.32194367,LuAg2_gen_2882_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_MnSnRh2_gen_10609_relaxed__1_relaxed.cif,-0.00032779574,-4.760927433649749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnSnRh2_gen_10609_relaxed__1_relaxed.cif,-0.05669774,MnSnRh2_gen_10609_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_LiTbTlNi_gen_2106_relaxed__1_relaxed.cif,-0.002103608,-5.35971932620552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTbTlNi_gen_2106_relaxed__1_relaxed.cif,0.68075514,LiTbTlNi_gen_2106_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_N2O5_gen_3488_relaxed__1_relaxed.cif,-0.0010928772,-1.2433220875689628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_N2O5_gen_3488_relaxed__1_relaxed.cif,-0.34396672,N2O5_gen_3488_relaxed__1,2.0,1.632993161855452
CrystalLLM-no-sg,formula_MnPdSe7_gen_5402_relaxed__1_relaxed.cif,0.09409207,-0.8681678273797423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnPdSe7_gen_5402_relaxed__1_relaxed.cif,-0.58657336,MnPdSe7_gen_5402_relaxed__1,3.75,1.5612494995995996
CrystalLLM-no-sg,formula_LiYHoMg_gen_11026_relaxed__1_relaxed.cif,-0.0017233565,-2.6042220165513315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYHoMg_gen_11026_relaxed__1_relaxed.cif,0.31769943,LiYHoMg_gen_11026_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_LiPrAg2Pd_gen_2813_relaxed__1_relaxed.cif,-0.00070258975,-4.24678756452994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrAg2Pd_gen_2813_relaxed__1_relaxed.cif,-0.28876305,LiPrAg2Pd_gen_2813_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Lu2PdRh_gen_6658_relaxed__1_relaxed.cif,-0.0006708503,-4.574819912910701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2PdRh_gen_6658_relaxed__1_relaxed.cif,-0.9975033,Lu2PdRh_gen_6658_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_LiSmZnIr_gen_1908_relaxed__1_relaxed.cif,-0.0011633933,-6.208312788790997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSmZnIr_gen_1908_relaxed__1_relaxed.cif,-0.27289,LiSmZnIr_gen_1908_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiMoRh2_gen_55_relaxed__1_relaxed.cif,-0.002018541,-6.012075237646041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMoRh2_gen_55_relaxed__1_relaxed.cif,-0.23136368,LiMoRh2_gen_55_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Na4ZnAu3_gen_7896_relaxed__1_relaxed.cif,-0.0033905208,-2.004518628922804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4ZnAu3_gen_7896_relaxed__1_relaxed.cif,-0.34029466,Na4ZnAu3_gen_7896_relaxed__1,7.636363636363637,2.3460887091934435
CrystalLLM-no-sg,formula_Na3Tl3PdO8_gen_11251_relaxed__1_relaxed.cif,0.99817455,-2.119970260623497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Tl3PdO8_gen_11251_relaxed__1_relaxed.cif,-1.1919639,Na3Tl3PdO8_gen_11251_relaxed__1,2.2857142857142856,1.5319721849662298
CrystalLLM-no-sg,formula_Na4TbHoO6_gen_6274_relaxed__1_relaxed.cif,0.99999154,-1.246645811626425e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4TbHoO6_gen_6274_relaxed__1_relaxed.cif,-2.4900906,Na4TbHoO6_gen_6274_relaxed__1,4.5,1.118033988749895
CrystalLLM-no-sg,formula_LiPr(AgCl3)2_gen_3903_relaxed__1_relaxed.cif,1.0011868,-3.4783311575637472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPr(AgCl3)2_gen_3903_relaxed__1_relaxed.cif,-1.7642459,LiPr(AgCl3)2_gen_3903_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Mg(MnCl4)3_gen_11529_relaxed__1_relaxed.cif,0.004063394,-5.120482925531455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg(MnCl4)3_gen_11529_relaxed__1_relaxed.cif,-1.286125,Mg(MnCl4)3_gen_11529_relaxed__1,2.25,2.839454172900137
CrystalLLM-no-sg,formula_Mg4Sn3Pd2_gen_9540_relaxed__1_relaxed.cif,-0.00039278716,-1.0206890689184531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg4Sn3Pd2_gen_9540_relaxed__1_relaxed.cif,-0.35442388,Mg4Sn3Pd2_gen_9540_relaxed__1,8.666666666666666,2.0548046676563256
CrystalLLM-no-sg,formula_LiTbTmHg_gen_1585_relaxed__1_relaxed.cif,-0.0012069009,-2.2721079096058587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTbTmHg_gen_1585_relaxed__1_relaxed.cif,0.13142154,LiTbTmHg_gen_1585_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiTlPb_gen_2317_relaxed__1_relaxed.cif,-0.00085634366,-1.0571262104357366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTlPb_gen_2317_relaxed__1_relaxed.cif,0.022897169,LiTlPb_gen_2317_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Lu2MgSi2_gen_5717_relaxed__1_relaxed.cif,-0.0010530166,-1.3247378510337882e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2MgSi2_gen_5717_relaxed__1_relaxed.cif,-0.63669467,Lu2MgSi2_gen_5717_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_MnZnAu2_gen_3646_relaxed__1_relaxed.cif,-0.0009061359,-0.2167566290347681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZnAu2_gen_3646_relaxed__1_relaxed.cif,-0.10775772,MnZnAu2_gen_3646_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_LiNdHgPd_gen_5938_relaxed__1_relaxed.cif,-0.0007217005,-4.648021132498558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNdHgPd_gen_5938_relaxed__1_relaxed.cif,0.18769532,LiNdHgPd_gen_5938_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgIn3_gen_3095_relaxed__1_relaxed.cif,-0.0014308393,-0.1708388166941477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgIn3_gen_3095_relaxed__1_relaxed.cif,-0.0068091005,MgIn3_gen_3095_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Na2CdHg_gen_10985_relaxed__1_relaxed.cif,-0.0034462288,-0.2336915902562859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CdHg_gen_10985_relaxed__1_relaxed.cif,-0.17839734,Na2CdHg_gen_10985_relaxed__1,10.5,0.5
CrystalLLM-no-sg,formula_Mn2VGa_gen_8431_relaxed__1_relaxed.cif,-0.0017465353,-8.123432423534484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2VGa_gen_8431_relaxed__1_relaxed.cif,-0.2598964,Mn2VGa_gen_8431_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Na5Hf3PdSe7_gen_5746_relaxed__1_relaxed.cif,-0.0018416755,-2.918654753581736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Hf3PdSe7_gen_5746_relaxed__1_relaxed.cif,-1.130113,Na5Hf3PdSe7_gen_5746_relaxed__1,2.769230769230769,1.5764539639937842
CrystalLLM-no-sg,formula_LiScGePt_gen_7661_relaxed__1_relaxed.cif,-0.0014910698,-1.6615308448518231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiScGePt_gen_7661_relaxed__1_relaxed.cif,-0.8213098,LiScGePt_gen_7661_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Mg8BiPb7_gen_8576_relaxed__1_relaxed.cif,-0.0015210211,-0.0234241624436567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg8BiPb7_gen_8576_relaxed__1_relaxed.cif,-0.04271759,Mg8BiPb7_gen_8576_relaxed__1,10.133333333333333,0.7180219742846006
CrystalLLM-no-sg,formula_Na2AlCrH8_gen_8119_relaxed__1_relaxed.cif,0.9974997,-9.02461076090665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2AlCrH8_gen_8119_relaxed__1_relaxed.cif,-0.14134434,Na2AlCrH8_gen_8119_relaxed__1,2.8333333333333335,1.6749792701868151
CrystalLLM-no-sg,formula_Na5(OF2)2_gen_11527_relaxed__1_relaxed.cif,1.0016298,-0.0728279091241257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5(OF2)2_gen_11527_relaxed__1_relaxed.cif,-2.1229107,Na5(OF2)2_gen_11527_relaxed__1,3.75,1.4215601757693317
CrystalLLM-no-sg,formula_Na5LaZn2O6_gen_1679_relaxed__1_relaxed.cif,-0.0024377368,-8.21618886784965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5LaZn2O6_gen_1679_relaxed__1_relaxed.cif,-1.5425898,Na5LaZn2O6_gen_1679_relaxed__1,2.857142857142857,1.3552618543578767
CrystalLLM-no-sg,formula_Mg2InPb_gen_3141_relaxed__1_relaxed.cif,2.9802322e-06,8.381010067935049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2InPb_gen_3141_relaxed__1_relaxed.cif,-0.037781835,Mg2InPb_gen_3141_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_MgVNi2_gen_10819_relaxed__1_relaxed.cif,-0.000996843,-4.033991364592589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgVNi2_gen_10819_relaxed__1_relaxed.cif,-0.18977816,MgVNi2_gen_10819_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Na3Sm(YS2)4_gen_216_relaxed__1_relaxed.cif,-0.0011590496,-0.9632993543563808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Sm(YS2)4_gen_216_relaxed__1_relaxed.cif,-1.9800259,Na3Sm(YS2)4_gen_216_relaxed__1,4.777777777777778,1.227262335243029
CrystalLLM-no-sg,formula_MgH3N_gen_11608_relaxed__1_relaxed.cif,0.99865377,-45.46216821460353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgH3N_gen_11608_relaxed__1_relaxed.cif,0.23551902,MgH3N_gen_11608_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Na2NiGe2Pd_gen_3855_relaxed__1_relaxed.cif,-0.0010184348,-0.0153308472517189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2NiGe2Pd_gen_3855_relaxed__1_relaxed.cif,-0.2306468,Na2NiGe2Pd_gen_3855_relaxed__1,5.0,3.6514837167011076
CrystalLLM-no-sg,formula_Na2CdHgBi2_gen_3023_relaxed__1_relaxed.cif,-0.001772996,-0.1775521888208926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2CdHgBi2_gen_3023_relaxed__1_relaxed.cif,-0.23449475,Na2CdHgBi2_gen_3023_relaxed__1,5.0,1.1547005383792515
CrystalLLM-no-sg,formula_MgHg3Pb_gen_4191_relaxed__1_relaxed.cif,-0.00093989074,-0.777403292538196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgHg3Pb_gen_4191_relaxed__1_relaxed.cif,-0.09454757,MgHg3Pb_gen_4191_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Na4SrAs2_gen_975_relaxed__1_relaxed.cif,0.99769914,-2.704676651399684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4SrAs2_gen_975_relaxed__1_relaxed.cif,-0.19036466,Na4SrAs2_gen_975_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na4Tl2In2Pb_gen_5028_relaxed__1_relaxed.cif,-0.0014938712,-0.0175985407262796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Tl2In2Pb_gen_5028_relaxed__1_relaxed.cif,-0.11389622,Na4Tl2In2Pb_gen_5028_relaxed__1,10.0,2.0
CrystalLLM-no-sg,formula_Mg2CdHg5_gen_8376_relaxed__1_relaxed.cif,-0.0019153282,-1.0936129737606288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2CdHg5_gen_8376_relaxed__1_relaxed.cif,-0.04285337,Mg2CdHg5_gen_8376_relaxed__1,6.25,3.992179855667828
CrystalLLM-no-sg,formula_LuReN3_gen_11273_relaxed__1_relaxed.cif,-0.0012548603,-0.2003227409215581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuReN3_gen_11273_relaxed__1_relaxed.cif,-0.7171531,LuReN3_gen_11273_relaxed__1,3.4,2.576819745345025
CrystalLLM-no-sg,formula_LiMgSc2_gen_10061_relaxed__1_relaxed.cif,-0.0021707416,-4.682041236590829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgSc2_gen_10061_relaxed__1_relaxed.cif,0.16781601,LiMgSc2_gen_10061_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na3Cu3(SbCl6)2_gen_3396_relaxed__1_relaxed.cif,0.998662,-0.0756844440349112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Cu3(SbCl6)2_gen_3396_relaxed__1_relaxed.cif,-1.2662927,Na3Cu3(SbCl6)2_gen_3396_relaxed__1,2.142857142857143,1.1866605518454392
CrystalLLM-no-sg,formula_LiTm2(ScTe2)3_gen_1552_relaxed__1_relaxed.cif,1.8700957e-06,-0.4472380802817102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTm2(ScTe2)3_gen_1552_relaxed__1_relaxed.cif,-1.159673,LiTm2(ScTe2)3_gen_1552_relaxed__1,5.2,2.4
CrystalLLM-no-sg,formula_MgCu_gen_6352_relaxed__1_relaxed.cif,-0.00021928921,-0.3931220473451431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCu_gen_6352_relaxed__1_relaxed.cif,-0.091414094,MgCu_gen_6352_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_MgSn3Au_gen_1674_relaxed__1_relaxed.cif,-9.6447766e-05,-0.5715830590414482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSn3Au_gen_1674_relaxed__1_relaxed.cif,-0.12151888,MgSn3Au_gen_1674_relaxed__1,5.6,2.244994432064365
CrystalLLM-no-sg,formula_Na2LaErSe4_gen_4084_relaxed__1_relaxed.cif,0.9999707,-5.38875753490572e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2LaErSe4_gen_4084_relaxed__1_relaxed.cif,-1.9571787,Na2LaErSe4_gen_4084_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-no-sg,formula_MnAl2H_gen_7956_relaxed__1_relaxed.cif,-6.6801906e-05,-23.514260186512004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAl2H_gen_7956_relaxed__1_relaxed.cif,-0.20124966,MnAl2H_gen_7956_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_LiZnCd2_gen_1097_relaxed__1_relaxed.cif,-0.0016518831,-0.8976087365625343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnCd2_gen_1097_relaxed__1_relaxed.cif,-0.16295154,LiZnCd2_gen_1097_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Mg2SnHRh_gen_11927_relaxed__1_relaxed.cif,0.0011481941,-2.878008346748885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2SnHRh_gen_11927_relaxed__1_relaxed.cif,-0.557475,Mg2SnHRh_gen_11927_relaxed__1,3.2,0.9797958971132712
CrystalLLM-no-sg,formula_LiPrNiGe2_gen_3176_relaxed__1_relaxed.cif,-0.00034585968,-2.6308885570352776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrNiGe2_gen_3176_relaxed__1_relaxed.cif,-0.22958289,LiPrNiGe2_gen_3176_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_MgSnRh6_gen_9602_relaxed__1_relaxed.cif,-0.0011625141,-3.867877638767697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgSnRh6_gen_9602_relaxed__1_relaxed.cif,0.18831193,MgSnRh6_gen_9602_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_MgAg2SnPb_gen_422_relaxed__1_relaxed.cif,-0.0006285757,-1.0591779935873866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAg2SnPb_gen_422_relaxed__1_relaxed.cif,-0.06491204,MgAg2SnPb_gen_422_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_Na2SnPb_gen_8960_relaxed__1_relaxed.cif,0.004655756,-1.0686819061205729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SnPb_gen_8960_relaxed__1_relaxed.cif,-0.16736907,Na2SnPb_gen_8960_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiScN_gen_7911_relaxed__1_relaxed.cif,0.0014777817,-0.3181596048924176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiScN_gen_7911_relaxed__1_relaxed.cif,-1.260819,LiScN_gen_7911_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Mg14GaBi_gen_4563_relaxed__1_relaxed.cif,5.0053e-05,-2.6444426710212743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg14GaBi_gen_4563_relaxed__1_relaxed.cif,-0.031965777,Mg14GaBi_gen_4563_relaxed__1,6.444444444444445,1.4989708403591155
CrystalLLM-no-sg,formula_MgTiCo_gen_10334_relaxed__1_relaxed.cif,0.0005094968,-3.637494899854989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTiCo_gen_10334_relaxed__1_relaxed.cif,-0.079909064,MgTiCo_gen_10334_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_MgAlPd_gen_10786_relaxed__1_relaxed.cif,0.00046643987,-1.039744692602663e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgAlPd_gen_10786_relaxed__1_relaxed.cif,-0.58292776,MgAlPd_gen_10786_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_MnFe2Ni_gen_7803_relaxed__1_relaxed.cif,-0.0012817532,-1.0788168712767877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnFe2Ni_gen_7803_relaxed__1_relaxed.cif,-0.029655352,MnFe2Ni_gen_7803_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MnAlInF6_gen_11284_relaxed__1_relaxed.cif,0.0021036863,-7.893356187426988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAlInF6_gen_11284_relaxed__1_relaxed.cif,-1.998755,MnAlInF6_gen_11284_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Na5Tl(ZnCl6)2_gen_446_relaxed__1_relaxed.cif,0.44011486,-3.274582235180743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Tl(ZnCl6)2_gen_446_relaxed__1_relaxed.cif,-1.6775403,Na5Tl(ZnCl6)2_gen_446_relaxed__1,2.9,2.2781571499789033
CrystalLLM-no-sg,formula_LiMgMn2O4_gen_8930_relaxed__1_relaxed.cif,0.99850214,-6.08550353094862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgMn2O4_gen_8930_relaxed__1_relaxed.cif,-1.9948603,LiMgMn2O4_gen_8930_relaxed__1,2.5,1.118033988749895
CrystalLLM-no-sg,formula_LuRu_gen_5789_relaxed__1_relaxed.cif,-0.0009944662,-5.995640758318523e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuRu_gen_5789_relaxed__1_relaxed.cif,-0.47645143,LuRu_gen_5789_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na3Cd(SbTe3)2_gen_4880_relaxed__1_relaxed.cif,-0.0019268431,-5.857559575705926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Cd(SbTe3)2_gen_4880_relaxed__1_relaxed.cif,-0.1543511,Na3Cd(SbTe3)2_gen_4880_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Na5Tl7Hg2_gen_10409_relaxed__1_relaxed.cif,-0.0007731542,-0.4673366935184534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na5Tl7Hg2_gen_10409_relaxed__1_relaxed.cif,-0.10619892,Na5Tl7Hg2_gen_10409_relaxed__1,4.3,2.0518284528683193
CrystalLLM-no-sg,formula_Mg4BeB4O11_gen_6529_relaxed__1_relaxed.cif,0.9984658,-3.807954254534621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg4BeB4O11_gen_6529_relaxed__1_relaxed.cif,-2.7618377,Mg4BeB4O11_gen_6529_relaxed__1,2.111111111111111,1.1967032904743342
CrystalLLM-no-sg,formula_Na3Tb2GaS6_gen_3111_relaxed__1_relaxed.cif,0.0008506663,-3.9613002175356393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Tb2GaS6_gen_3111_relaxed__1_relaxed.cif,-1.5864985,Na3Tb2GaS6_gen_3111_relaxed__1,4.666666666666667,2.3921166824012206
CrystalLLM-no-sg,formula_LiPbI3_gen_3484_relaxed__1_relaxed.cif,0.9977726,-0.5392636854800962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPbI3_gen_3484_relaxed__1_relaxed.cif,-0.8899194,LiPbI3_gen_3484_relaxed__1,2.8,1.9390719429665317
CrystalLLM-no-sg,formula_MnAgO2_gen_9441_relaxed__1_relaxed.cif,-0.004245274,-2.786542881846788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAgO2_gen_9441_relaxed__1_relaxed.cif,-1.2647405,MnAgO2_gen_9441_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MoO3_gen_9826_relaxed__1_relaxed.cif,0.0007316284,-13.690121820537668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MoO3_gen_9826_relaxed__1_relaxed.cif,0.2259481,MoO3_gen_9826_relaxed__1,2.0,2.516611478423583
CrystalLLM-no-sg,formula_Na2Mn3HgI8_gen_11342_relaxed__1_relaxed.cif,-0.00056375563,-2.3954999131853416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Mn3HgI8_gen_11342_relaxed__1_relaxed.cif,-0.527395,Na2Mn3HgI8_gen_11342_relaxed__1,5.142857142857143,1.8070158058105026
CrystalLLM-no-sg,formula_LiTmZnIr_gen_7440_relaxed__1_relaxed.cif,-0.0019282103,-5.816666390409932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTmZnIr_gen_7440_relaxed__1_relaxed.cif,-0.5115012,LiTmZnIr_gen_7440_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Mg(Zn2Au)2_gen_7791_relaxed__1_relaxed.cif,-0.00030144677,-0.8682912160552227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg(Zn2Au)2_gen_7791_relaxed__1_relaxed.cif,-0.2653032,Mg(Zn2Au)2_gen_7791_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_Lu4Al4Cu_gen_7220_relaxed__1_relaxed.cif,0.00080761313,-0.0225908596900022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu4Al4Cu_gen_7220_relaxed__1_relaxed.cif,-0.44798037,Lu4Al4Cu_gen_7220_relaxed__1,6.888888888888889,4.175176495123541
CrystalLLM-no-sg,formula_MnTlPO4_gen_2185_relaxed__1_relaxed.cif,1.0012375,-0.6230024333630233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTlPO4_gen_2185_relaxed__1_relaxed.cif,-2.286695,MnTlPO4_gen_2185_relaxed__1,2.857142857142857,2.4743582965269675
CrystalLLM-no-sg,formula_Na3Ca2BiO6_gen_10045_relaxed__1_relaxed.cif,0.1678094,-5.312032957948761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Ca2BiO6_gen_10045_relaxed__1_relaxed.cif,-2.031367,Na3Ca2BiO6_gen_10045_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Mg7Hg11Pb2_gen_666_relaxed__1_relaxed.cif,-0.0013614595,-0.773698383581892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg7Hg11Pb2_gen_666_relaxed__1_relaxed.cif,-0.17245217,Mg7Hg11Pb2_gen_666_relaxed__1,6.444444444444445,1.5713484026367723
CrystalLLM-no-sg,formula_Mn4OsW_gen_5111_relaxed__1_relaxed.cif,-0.0019216985,-0.8160363109609688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn4OsW_gen_5111_relaxed__1_relaxed.cif,-0.042276904,Mn4OsW_gen_5111_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_MnAu2_gen_8628_relaxed__1_relaxed.cif,0.00032616034,-1.2162276790677535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAu2_gen_8628_relaxed__1_relaxed.cif,0.020627797,MnAu2_gen_8628_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_MnFe3_gen_2165_relaxed__1_relaxed.cif,-0.0013470761,-9.135034318423685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnFe3_gen_2165_relaxed__1_relaxed.cif,0.053640574,MnFe3_gen_2165_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MnMo3(PbO3)4_gen_9493_relaxed__1_relaxed.cif,0.99852693,-0.6508531855351294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnMo3(PbO3)4_gen_9493_relaxed__1_relaxed.cif,-1.6867905,MnMo3(PbO3)4_gen_9493_relaxed__1,2.0,1.2649110640673518
CrystalLLM-no-sg,formula_LiY2Hg_gen_5292_relaxed__1_relaxed.cif,-0.0024662092,-1.212156454309453e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiY2Hg_gen_5292_relaxed__1_relaxed.cif,-0.26004076,LiY2Hg_gen_5292_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_MnZn3H_gen_7418_relaxed__1_relaxed.cif,-0.00189583,-15.396716903507896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZn3H_gen_7418_relaxed__1_relaxed.cif,0.094813555,MnZn3H_gen_7418_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_MgPdPt2_gen_3053_relaxed__1_relaxed.cif,-0.00041129813,-1.1157951151030168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgPdPt2_gen_3053_relaxed__1_relaxed.cif,-0.47651562,MgPdPt2_gen_3053_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_MgZnNi2_gen_135_relaxed__1_relaxed.cif,0.0018428937,-2.950630598057327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZnNi2_gen_135_relaxed__1_relaxed.cif,-0.020076364,MgZnNi2_gen_135_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Lu3Al3Ge2Pt_gen_11272_relaxed__1_relaxed.cif,-9.279698e-06,-8.526405306590081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu3Al3Ge2Pt_gen_11272_relaxed__1_relaxed.cif,-0.87692153,Lu3Al3Ge2Pt_gen_11272_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-no-sg,formula_Mg2InHg5_gen_3863_relaxed__1_relaxed.cif,-0.0012305677,-0.8197142975724694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2InHg5_gen_3863_relaxed__1_relaxed.cif,-0.114393264,Mg2InHg5_gen_3863_relaxed__1,4.428571428571429,0.7284313590846836
CrystalLLM-no-sg,formula_LuCdNi_gen_9668_relaxed__1_relaxed.cif,-0.0012862049,-6.384005311384794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuCdNi_gen_9668_relaxed__1_relaxed.cif,-0.41748053,LuCdNi_gen_9668_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_LuInGa2_gen_959_relaxed__1_relaxed.cif,-0.00035660714,-1.7036412692510094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuInGa2_gen_959_relaxed__1_relaxed.cif,-0.43144843,LuInGa2_gen_959_relaxed__1,9.5,0.5
CrystalLLM-no-sg,formula_Mn2OF5_gen_8471_relaxed__1_relaxed.cif,0.9967667,-12.884719135736228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2OF5_gen_8471_relaxed__1_relaxed.cif,-2.452181,Mn2OF5_gen_8471_relaxed__1,2.5,1.5811388300841898
CrystalLLM-no-sg,formula_Na2As2Au_gen_3812_relaxed__1_relaxed.cif,-0.0022999533,-1.4052543079047393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2As2Au_gen_3812_relaxed__1_relaxed.cif,-0.3129741,Na2As2Au_gen_3812_relaxed__1,4.4,2.0591260281974
CrystalLLM-no-sg,formula_LiPrHoCu_gen_5139_relaxed__1_relaxed.cif,-0.0002860725,-3.587890695899626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrHoCu_gen_5139_relaxed__1_relaxed.cif,0.96555114,LiPrHoCu_gen_5139_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_MgZnCu6_gen_11246_relaxed__1_relaxed.cif,-0.00170191,-1.297748518115492e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZnCu6_gen_11246_relaxed__1_relaxed.cif,-0.08010768,MgZnCu6_gen_11246_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MgTlGa2RuF13_gen_1958_relaxed__1_relaxed.cif,0.9994917,-0.5194709390914266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTlGa2RuF13_gen_1958_relaxed__1_relaxed.cif,-2.683091,MgTlGa2RuF13_gen_1958_relaxed__1,2.1875,1.4238482187368147
CrystalLLM-no-sg,formula_Mo3O8F_gen_2055_relaxed__1_relaxed.cif,1.0002159,-0.3933143558552307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mo3O8F_gen_2055_relaxed__1_relaxed.cif,-2.0584877,Mo3O8F_gen_2055_relaxed__1,1.2666666666666666,0.4422166387140533
CrystalLLM-no-sg,formula_LiMg6Cd_gen_4462_relaxed__1_relaxed.cif,-0.0012651831,-0.3177015566600126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMg6Cd_gen_4462_relaxed__1_relaxed.cif,-0.050355047,LiMg6Cd_gen_4462_relaxed__1,8.0,2.6186146828319083
CrystalLLM-no-sg,formula_LiNd2SmIn4_gen_8593_relaxed__1_relaxed.cif,-0.0003788285,-1.1599526182718891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNd2SmIn4_gen_8593_relaxed__1_relaxed.cif,-0.5345483,LiNd2SmIn4_gen_8593_relaxed__1,3.75,2.680951323690902
CrystalLLM-no-sg,formula_MgTiCoRu_gen_3000_relaxed__1_relaxed.cif,-0.0011224039,-5.04867946445067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgTiCoRu_gen_3000_relaxed__1_relaxed.cif,0.9724349,MgTiCoRu_gen_3000_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LuFeF6_gen_9410_relaxed__1_relaxed.cif,-0.00023727864,-10.203550769277385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuFeF6_gen_9410_relaxed__1_relaxed.cif,-3.1238034,LuFeF6_gen_9410_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Mg(GeI3)2_gen_1965_relaxed__1_relaxed.cif,1.0001317,-0.5020204172338776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg(GeI3)2_gen_1965_relaxed__1_relaxed.cif,-0.44546658,Mg(GeI3)2_gen_1965_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiPrNi_gen_6569_relaxed__1_relaxed.cif,0.00022558868,-0.923363818759782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrNi_gen_6569_relaxed__1_relaxed.cif,-0.13639364,LiPrNi_gen_6569_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_MgCd8_gen_6867_relaxed__1_relaxed.cif,-0.003221728,-1.963911505841916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCd8_gen_6867_relaxed__1_relaxed.cif,-0.026886001,MgCd8_gen_6867_relaxed__1,5.714285714285714,1.577908716741037
CrystalLLM-no-sg,formula_LiNdSmSn_gen_2267_relaxed__1_relaxed.cif,-3.1840056e-05,-4.997786711123658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNdSmSn_gen_2267_relaxed__1_relaxed.cif,0.51397836,LiNdSmSn_gen_2267_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Na2Hg5Pb_gen_999_relaxed__1_relaxed.cif,-0.0021410584,-0.9257288174805506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Hg5Pb_gen_999_relaxed__1_relaxed.cif,-0.129698,Na2Hg5Pb_gen_999_relaxed__1,8.25,0.4330127018922193
CrystalLLM-no-sg,formula_Mn2InSbO6_gen_7873_relaxed__1_relaxed.cif,1.0011108,-0.1629772270938663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2InSbO6_gen_7873_relaxed__1_relaxed.cif,-1.4525719,Mn2InSbO6_gen_7873_relaxed__1,2.4444444444444446,0.9558139185602919
CrystalLLM-no-sg,formula_Na3(GaSb)2_gen_993_relaxed__1_relaxed.cif,-0.0010356829,-1.449477676549437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3(GaSb)2_gen_993_relaxed__1_relaxed.cif,-0.23979542,Na3(GaSb)2_gen_993_relaxed__1,5.142857142857143,2.294625486315573
CrystalLLM-no-sg,formula_MgZn2Cd2Ag_gen_5544_relaxed__1_relaxed.cif,-0.00058648735,-1.0579281426666751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZn2Cd2Ag_gen_5544_relaxed__1_relaxed.cif,-0.1044725,MgZn2Cd2Ag_gen_5544_relaxed__1,7.333333333333333,4.068851871911234
CrystalLLM-no-sg,formula_LiNb7NiN7_gen_11260_relaxed__1_relaxed.cif,0.0003350973,-2.628638197687177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNb7NiN7_gen_11260_relaxed__1_relaxed.cif,-0.74496007,LiNb7NiN7_gen_11260_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_LiYCuSi_gen_405_relaxed__1_relaxed.cif,-0.0008213222,-3.70605379918702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYCuSi_gen_405_relaxed__1_relaxed.cif,0.50253284,LiYCuSi_gen_405_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_LiSc3Zn2_gen_3165_relaxed__1_relaxed.cif,-0.0028051361,-1.8453486415801352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSc3Zn2_gen_3165_relaxed__1_relaxed.cif,-0.23287922,LiSc3Zn2_gen_3165_relaxed__1,5.0,2.449489742783178
CrystalLLM-no-sg,formula_Lu(SiRh)2_gen_1275_relaxed__1_relaxed.cif,7.181615e-05,-3.1747364460773526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu(SiRh)2_gen_1275_relaxed__1_relaxed.cif,-1.0214677,Lu(SiRh)2_gen_1275_relaxed__1,7.0,5.0
CrystalLLM-no-sg,formula_LiMgAg3_gen_3765_relaxed__1_relaxed.cif,-0.00087536126,-1.9628566179016875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgAg3_gen_3765_relaxed__1_relaxed.cif,-0.09204181,LiMgAg3_gen_3765_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_Na2Li5Pd_gen_9348_relaxed__1_relaxed.cif,-0.002432488,-1.4835176764052674e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Li5Pd_gen_9348_relaxed__1_relaxed.cif,-0.13081908,Na2Li5Pd_gen_9348_relaxed__1,5.714285714285714,1.979486637221574
CrystalLLM-no-sg,formula_Na11Pb_gen_7906_relaxed__1_relaxed.cif,-0.0032019764,-2.40627496974696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na11Pb_gen_7906_relaxed__1_relaxed.cif,0.060488373,Na11Pb_gen_7906_relaxed__1,4.2105263157894735,3.1718987733303927
CrystalLLM-no-sg,formula_Mg5Pd2Au3_gen_1493_relaxed__1_relaxed.cif,0.0001508668,-3.948474095475456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg5Pd2Au3_gen_1493_relaxed__1_relaxed.cif,-0.5831148,Mg5Pd2Au3_gen_1493_relaxed__1,8.8,3.57211421989835
CrystalLLM-no-sg,formula_Lu2PtRh_gen_11311_relaxed__1_relaxed.cif,-0.0004650019,-5.8016942079096834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu2PtRh_gen_11311_relaxed__1_relaxed.cif,-1.181505,Lu2PtRh_gen_11311_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_MgScInCu_gen_8406_relaxed__1_relaxed.cif,-0.0023291782,-4.003736981176481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgScInCu_gen_8406_relaxed__1_relaxed.cif,0.5842569,MgScInCu_gen_8406_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Mo6RuSe8_gen_5551_relaxed__1_relaxed.cif,0.0003747642,-1.6180380189918582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mo6RuSe8_gen_5551_relaxed__1_relaxed.cif,-0.6764324,Mo6RuSe8_gen_5551_relaxed__1,5.733333333333333,2.2350739485653612
CrystalLLM-no-sg,formula_LuCdAgAu_gen_5496_relaxed__1_relaxed.cif,-0.0005635321,-1.5420462373173396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuCdAgAu_gen_5496_relaxed__1_relaxed.cif,-0.35461557,LuCdAgAu_gen_5496_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na4LiZn3Ag4_gen_10999_relaxed__1_relaxed.cif,-0.001424104,-1.2562894184055775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4LiZn3Ag4_gen_10999_relaxed__1_relaxed.cif,-0.07488996,Na4LiZn3Ag4_gen_10999_relaxed__1,5.666666666666667,2.6246692913372702
CrystalLLM-no-sg,formula_LiPrPb_gen_1964_relaxed__1_relaxed.cif,0.0015795231,-2.2785351512037844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiPrPb_gen_1964_relaxed__1_relaxed.cif,-0.41705555,LiPrPb_gen_1964_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Mn2VRu_gen_9542_relaxed__1_relaxed.cif,-0.002272915,-1.7494103660876903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2VRu_gen_9542_relaxed__1_relaxed.cif,-0.15059996,Mn2VRu_gen_9542_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na(InRh)2_gen_9426_relaxed__1_relaxed.cif,-0.0016264208,6.80014802633711e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(InRh)2_gen_9426_relaxed__1_relaxed.cif,-0.24078777,Na(InRh)2_gen_9426_relaxed__1,5.2,5.5641710972974225
CrystalLLM-no-sg,formula_MnCrRh2_gen_4801_relaxed__1_relaxed.cif,-0.002536483,-9.33549205485254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnCrRh2_gen_4801_relaxed__1_relaxed.cif,-0.16047384,MnCrRh2_gen_4801_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Mg5PdBr9_gen_6731_relaxed__1_relaxed.cif,0.0009052381,-1.556325700556176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg5PdBr9_gen_6731_relaxed__1_relaxed.cif,-1.2662508,Mg5PdBr9_gen_6731_relaxed__1,4.285714285714286,1.4846149779161808
CrystalLLM-no-sg,formula_LiZnCd3_gen_11669_relaxed__1_relaxed.cif,-0.0021582544,-1.3579768956263445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnCd3_gen_11669_relaxed__1_relaxed.cif,-0.123095706,LiZnCd3_gen_11669_relaxed__1,10.2,1.16619037896906
CrystalLLM-no-sg,formula_LiZnPtRh_gen_7213_relaxed__1_relaxed.cif,-0.002744373,-4.609878804382207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnPtRh_gen_7213_relaxed__1_relaxed.cif,-0.0045188665,LiZnPtRh_gen_7213_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_MgInCu4_gen_10545_relaxed__1_relaxed.cif,0.0013470799,-3.2390360694346514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgInCu4_gen_10545_relaxed__1_relaxed.cif,-0.06551912,MgInCu4_gen_10545_relaxed__1,8.0,2.0
CrystalLLM-no-sg,formula_Na4Ga3Te5_gen_1983_relaxed__1_relaxed.cif,0.9987943,-1.623771323093829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Ga3Te5_gen_1983_relaxed__1_relaxed.cif,-0.84157693,Na4Ga3Te5_gen_1983_relaxed__1,6.181818181818182,3.297883117675828
CrystalLLM-no-sg,formula_Na2HSeO_gen_7478_relaxed__1_relaxed.cif,0.9994577,-1.5963390389487009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2HSeO_gen_7478_relaxed__1_relaxed.cif,-0.9764209,Na2HSeO_gen_7478_relaxed__1,2.8,1.469693845669907
CrystalLLM-no-sg,formula_Na2PdPb6_gen_11547_relaxed__1_relaxed.cif,-0.0014568865,-0.8076087501752186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2PdPb6_gen_11547_relaxed__1_relaxed.cif,-0.19564149,Na2PdPb6_gen_11547_relaxed__1,4.2,2.85657137141714
CrystalLLM-no-sg,formula_MnPRh_gen_9015_relaxed__1_relaxed.cif,-0.0026383027,-1.2786067807545092e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnPRh_gen_9015_relaxed__1_relaxed.cif,-0.6188767,MnPRh_gen_9015_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Na3ZrCl6_gen_2101_relaxed__1_relaxed.cif,0.99572456,-2.9092938225985674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3ZrCl6_gen_2101_relaxed__1_relaxed.cif,-1.9249431,Na3ZrCl6_gen_2101_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_LiTb2(CeTe2)3_gen_3103_relaxed__1_relaxed.cif,0.00065399334,-5.477422118520424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTb2(CeTe2)3_gen_3103_relaxed__1_relaxed.cif,-1.4307556,LiTb2(CeTe2)3_gen_3103_relaxed__1,5.4,5.219195340279955
CrystalLLM-no-sg,formula_Na3Tm3InSe8_gen_6946_relaxed__1_relaxed.cif,0.9991542,-0.0850166292335938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Tm3InSe8_gen_6946_relaxed__1_relaxed.cif,-1.4121621,Na3Tm3InSe8_gen_6946_relaxed__1,3.3846153846153846,1.6426274233894325
CrystalLLM-no-sg,formula_Na2BeHgAu6_gen_1116_relaxed__1_relaxed.cif,-0.0020067804,-1.250492785613735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2BeHgAu6_gen_1116_relaxed__1_relaxed.cif,-0.21264309,Na2BeHgAu6_gen_1116_relaxed__1,4.363636363636363,3.4449627857266214
CrystalLLM-no-sg,formula_Na2TiVO4_gen_2095_relaxed__1_relaxed.cif,0.0009321086,-2.5894059430501937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TiVO4_gen_2095_relaxed__1_relaxed.cif,-2.5625875,Na2TiVO4_gen_2095_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_MgIrPt2_gen_5737_relaxed__1_relaxed.cif,-0.0011866614,-7.927364713374976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgIrPt2_gen_5737_relaxed__1_relaxed.cif,-0.42399684,MgIrPt2_gen_5737_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LiZnSb_gen_11541_relaxed__1_relaxed.cif,0.9963131,-0.1253837224661233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiZnSb_gen_11541_relaxed__1_relaxed.cif,-0.36405876,LiZnSb_gen_11541_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-no-sg,formula_MnInCl3_gen_381_relaxed__1_relaxed.cif,0.9999095,-0.8629875522733115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnInCl3_gen_381_relaxed__1_relaxed.cif,-1.4653994,MnInCl3_gen_381_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_Na3Hg5Pd_gen_2651_relaxed__1_relaxed.cif,-0.0024779588,-2.44963094262014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Hg5Pd_gen_2651_relaxed__1_relaxed.cif,-0.11448319,Na3Hg5Pd_gen_2651_relaxed__1,6.444444444444445,3.8618104882183926
CrystalLLM-no-sg,formula_Na4CuI5_gen_1573_relaxed__1_relaxed.cif,0.9999819,-0.9135588342642816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4CuI5_gen_1573_relaxed__1_relaxed.cif,-1.0283661,Na4CuI5_gen_1573_relaxed__1,3.6666666666666665,1.3123346456686351
CrystalLLM-no-sg,formula_Na4Cl9F5_gen_9924_relaxed__1_relaxed.cif,0.9998561,-0.4735545337225195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na4Cl9F5_gen_9924_relaxed__1_relaxed.cif,-1.630495,Na4Cl9F5_gen_9924_relaxed__1,2.2666666666666666,0.9285592184789413
CrystalLLM-no-sg,formula_MnZn3_gen_9799_relaxed__1_relaxed.cif,-0.0025396943,-4.97709870024171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnZn3_gen_9799_relaxed__1_relaxed.cif,0.000602141,MnZn3_gen_9799_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_MnSnGe2Te5_gen_9819_relaxed__1_relaxed.cif,0.99823475,-1.9645728003562688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnSnGe2Te5_gen_9819_relaxed__1_relaxed.cif,-0.044105187,MnSnGe2Te5_gen_9819_relaxed__1,3.3333333333333335,1.4907119849998598
CrystalLLM-no-sg,formula_Mg3Pd9Au8_gen_2529_relaxed__1_relaxed.cif,-0.00062939525,-1.0330410613346483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3Pd9Au8_gen_2529_relaxed__1_relaxed.cif,-0.3028689,Mg3Pd9Au8_gen_2529_relaxed__1,11.2,0.9797958971132711
CrystalLLM-no-sg,formula_MgZn2Cd_gen_11713_relaxed__1_relaxed.cif,-0.0011583455,-1.3587189830456172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZn2Cd_gen_11713_relaxed__1_relaxed.cif,-0.09164598,MgZn2Cd_gen_11713_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_MnPd2Au_gen_956_relaxed__1_relaxed.cif,0.00062923133,-1.142536128411803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnPd2Au_gen_956_relaxed__1_relaxed.cif,-0.18621682,MnPd2Au_gen_956_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Na(CaTl)2_gen_9108_relaxed__1_relaxed.cif,-0.0017669424,-0.0429293100600893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(CaTl)2_gen_9108_relaxed__1_relaxed.cif,-0.29846686,Na(CaTl)2_gen_9108_relaxed__1,5.6,1.3564659966250536
CrystalLLM-no-sg,formula_LiNdSbAu_gen_11234_relaxed__1_relaxed.cif,-0.0018207692,-2.1483296280967608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNdSbAu_gen_11234_relaxed__1_relaxed.cif,-0.91838574,LiNdSbAu_gen_11234_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiSm(PRu)2_gen_4005_relaxed__1_relaxed.cif,0.9886321,-5.589328729331541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSm(PRu)2_gen_4005_relaxed__1_relaxed.cif,-0.72812474,LiSm(PRu)2_gen_4005_relaxed__1,3.0,2.0
CrystalLLM-no-sg,formula_LiMgZn3Ag_gen_5075_relaxed__1_relaxed.cif,-0.00040435418,-2.274341173931034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMgZn3Ag_gen_5075_relaxed__1_relaxed.cif,-0.17493175,LiMgZn3Ag_gen_5075_relaxed__1,5.666666666666667,1.49071198499986
CrystalLLM-no-sg,formula_MgIn2Hg4Pb_gen_4532_relaxed__1_relaxed.cif,-0.00085284933,-1.003703836953027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgIn2Hg4Pb_gen_4532_relaxed__1_relaxed.cif,-0.025350228,MgIn2Hg4Pb_gen_4532_relaxed__1,4.857142857142857,2.9485382057928993
CrystalLLM-no-sg,formula_LiTi2Ni2Pd_gen_9424_relaxed__1_relaxed.cif,-0.0018121898,-4.51221270146565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiTi2Ni2Pd_gen_9424_relaxed__1_relaxed.cif,0.5913714,LiTi2Ni2Pd_gen_9424_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_Mg2NbNiIr2_gen_5571_relaxed__1_relaxed.cif,3.0882657e-05,-4.250591465473531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg2NbNiIr2_gen_5571_relaxed__1_relaxed.cif,-0.34334195,Mg2NbNiIr2_gen_5571_relaxed__1,6.666666666666667,5.343739847293799
CrystalLLM-no-sg,formula_LiNiP2Ru_gen_8284_relaxed__1_relaxed.cif,-0.00061242655,-0.2618667753511186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiNiP2Ru_gen_8284_relaxed__1_relaxed.cif,-0.60975266,LiNiP2Ru_gen_8284_relaxed__1,3.8333333333333335,2.034425935955617
CrystalLLM-no-sg,formula_Na2TiCd3O6_gen_9375_relaxed__1_relaxed.cif,-0.0023167431,-5.178143265984525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2TiCd3O6_gen_9375_relaxed__1_relaxed.cif,-0.80344725,Na2TiCd3O6_gen_9375_relaxed__1,5.0,3.714835124201342
CrystalLLM-no-sg,formula_Lu3RhC4_gen_5393_relaxed__1_relaxed.cif,-0.00020852312,-5.980728400018674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Lu3RhC4_gen_5393_relaxed__1_relaxed.cif,0.0146519095,Lu3RhC4_gen_5393_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Na2PdAu_gen_3265_relaxed__1_relaxed.cif,-0.0039424114,-7.530953429160485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2PdAu_gen_3265_relaxed__1_relaxed.cif,-0.32756612,Na2PdAu_gen_3265_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_LuScTlZn_gen_11730_relaxed__1_relaxed.cif,-0.0022727884,-2.827929975088635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuScTlZn_gen_11730_relaxed__1_relaxed.cif,0.21371469,LuScTlZn_gen_11730_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_LiYbHoGa_gen_11020_relaxed__1_relaxed.cif,-0.0010899417,-2.639768648607206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiYbHoGa_gen_11020_relaxed__1_relaxed.cif,-0.35944873,LiYbHoGa_gen_11020_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_LiLaSe2_gen_10457_relaxed__1_relaxed.cif,0.12495677,-1.450965237202846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiLaSe2_gen_10457_relaxed__1_relaxed.cif,-1.6688558,LiLaSe2_gen_10457_relaxed__1,3.0,1.5811388300841898
CrystalLLM-no-sg,formula_MnTe(PbO3)2_gen_9568_relaxed__1_relaxed.cif,0.99704945,-0.5530460117829177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnTe(PbO3)2_gen_9568_relaxed__1_relaxed.cif,-1.1605576,MnTe(PbO3)2_gen_9568_relaxed__1,2.3636363636363638,1.4937887931959075
CrystalLLM-no-sg,formula_MgZn2Pd_gen_6245_relaxed__1_relaxed.cif,0.00013826415,-2.421570690966843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgZn2Pd_gen_6245_relaxed__1_relaxed.cif,-0.24837703,MgZn2Pd_gen_6245_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Mg3Tl13Hg3_gen_1999_relaxed__1_relaxed.cif,-0.0012642443,-0.6869626358857404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg3Tl13Hg3_gen_1999_relaxed__1_relaxed.cif,0.028866723,Mg3Tl13Hg3_gen_1999_relaxed__1,5.166666666666667,1.674979270186815
CrystalLLM-no-sg,formula_Mn2AgBr7_gen_10494_relaxed__1_relaxed.cif,0.9985664,-0.2123406665515647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn2AgBr7_gen_10494_relaxed__1_relaxed.cif,-1.0238869,Mn2AgBr7_gen_10494_relaxed__1,2.5555555555555554,1.1653431646335017
CrystalLLM-no-sg,formula_Na(CuPd2)2_gen_4810_relaxed__1_relaxed.cif,-0.0010708123,-4.272113572342502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na(CuPd2)2_gen_4810_relaxed__1_relaxed.cif,-0.05779974,Na(CuPd2)2_gen_4810_relaxed__1,6.0,2.0701966780270626
CrystalLLM-no-sg,formula_Mg4Cd2In3_gen_3071_relaxed__1_relaxed.cif,-0.0016759746,-0.3131771133448467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mg4Cd2In3_gen_3071_relaxed__1_relaxed.cif,-0.12423304,Mg4Cd2In3_gen_3071_relaxed__1,5.75,2.537222891273055
CrystalLLM-no-sg,formula_MgCd(PdAu)2_gen_11613_relaxed__1_relaxed.cif,-0.00037631392,-0.8542297142495624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCd(PdAu)2_gen_11613_relaxed__1_relaxed.cif,-0.42437056,MgCd(PdAu)2_gen_11613_relaxed__1,7.0,1.2649110640673518
CrystalLLM-no-sg,formula_Na11Sn4_gen_2456_relaxed__1_relaxed.cif,-0.00013925135,-1.3210234450937756e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na11Sn4_gen_2456_relaxed__1_relaxed.cif,-0.21716617,Na11Sn4_gen_2456_relaxed__1,7.238095238095238,0.9712418121129114
CrystalLLM-no-sg,formula_LuPt_gen_9492_relaxed__1_relaxed.cif,-0.0008891709,-0.5093975625407194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuPt_gen_9492_relaxed__1_relaxed.cif,-1.2950863,LuPt_gen_9492_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na2Ce2HoS6_gen_5049_relaxed__1_relaxed.cif,0.9990127,-8.619392211041886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2Ce2HoS6_gen_5049_relaxed__1_relaxed.cif,-2.0571527,Na2Ce2HoS6_gen_5049_relaxed__1,5.636363636363637,0.4810456929208347
CrystalLLM-no-sg,formula_Na2SbICl6_gen_9147_relaxed__1_relaxed.cif,1.0015709,-0.0846282119045044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2SbICl6_gen_9147_relaxed__1_relaxed.cif,-1.4851737,Na2SbICl6_gen_9147_relaxed__1,3.2,1.1661903789690602
CrystalLLM-no-sg,formula_MnAl2Mo_gen_7509_relaxed__1_relaxed.cif,-0.00031664968,-5.060275927742603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MnAl2Mo_gen_7509_relaxed__1_relaxed.cif,-0.26071292,MnAl2Mo_gen_7509_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Na2ScZnO4_gen_139_relaxed__1_relaxed.cif,0.00057071075,-7.478676334564176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2ScZnO4_gen_139_relaxed__1_relaxed.cif,-2.0754347,Na2ScZnO4_gen_139_relaxed__1,2.5,1.224744871391589
CrystalLLM-no-sg,formula_Na2P2RhC_gen_6388_relaxed__1_relaxed.cif,-2.9057264e-05,-0.2688254499119186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na2P2RhC_gen_6388_relaxed__1_relaxed.cif,-0.2442575,Na2P2RhC_gen_6388_relaxed__1,3.142857142857143,1.3552618543578767
CrystalLLM-no-sg,formula_Mn3Ru_gen_10154_relaxed__1_relaxed.cif,-0.0032902583,-8.879564375406732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Mn3Ru_gen_10154_relaxed__1_relaxed.cif,-0.03743425,Mn3Ru_gen_10154_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_LuBr4_gen_8388_relaxed__1_relaxed.cif,-0.0025337338,-2.7710149220466658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LuBr4_gen_8388_relaxed__1_relaxed.cif,-0.973063,LuBr4_gen_8388_relaxed__1,5.2,1.469693845669907
CrystalLLM-no-sg,formula_Na3Nd3GeSe8_gen_10948_relaxed__1_relaxed.cif,-0.00067960843,-2.284262224605328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Nd3GeSe8_gen_10948_relaxed__1_relaxed.cif,-1.3866376,Na3Nd3GeSe8_gen_10948_relaxed__1,3.84,2.6484712571594957
CrystalLLM-no-sg,formula_Na3Tm2BiO6_gen_3694_relaxed__1_relaxed.cif,0.9994955,-4.123442182953061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_Na3Tm2BiO6_gen_3694_relaxed__1_relaxed.cif,-2.5357237,Na3Tm2BiO6_gen_3694_relaxed__1,4.333333333333333,2.4608038433722337
CrystalLLM-no-sg,formula_LiMnGaOs2Br13_gen_516_relaxed__1_relaxed.cif,1.0000967,-0.2508613261244839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiMnGaOs2Br13_gen_516_relaxed__1_relaxed.cif,-0.73068404,LiMnGaOs2Br13_gen_516_relaxed__1,2.2857142857142856,1.7083229633002
CrystalLLM-no-sg,formula_MgCdHg2_gen_1046_relaxed__1_relaxed.cif,-0.0006208606,-0.2842438702966314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_MgCdHg2_gen_1046_relaxed__1_relaxed.cif,-0.16141404,MgCdHg2_gen_1046_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_LiSm2Cu3As4_gen_3590_relaxed__1_relaxed.cif,-0.0012686253,-0.0455639524720187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part0/formula_LiSm2Cu3As4_gen_3590_relaxed__1_relaxed.cif,-0.74578047,LiSm2Cu3As4_gen_3590_relaxed__1,4.8,1.6
CrystalLLM-no-sg,formula_Rb2ScAgCl6_gen_10575_relaxed__1_relaxed.cif,1.0005013,-0.5989999145626762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2ScAgCl6_gen_10575_relaxed__1_relaxed.cif,-2.1409261,Rb2ScAgCl6_gen_10575_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_PrAlCd_gen_11337_relaxed__1_relaxed.cif,-0.00093595684,-2.657007972681792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrAlCd_gen_11337_relaxed__1_relaxed.cif,-0.36482233,PrAlCd_gen_11337_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Sc2Cd3Ir_gen_6312_relaxed__1_relaxed.cif,-0.00037319958,-1.963825374386092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Cd3Ir_gen_6312_relaxed__1_relaxed.cif,-0.35663158,Sc2Cd3Ir_gen_6312_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-no-sg,formula_Rb2Bi3Pb4_gen_7110_relaxed__1_relaxed.cif,0.0008565411,-1.5460893627118508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Bi3Pb4_gen_7110_relaxed__1_relaxed.cif,-0.08922492,Rb2Bi3Pb4_gen_7110_relaxed__1,4.4,1.8547236990991407
CrystalLLM-no-sg,formula_Ru6CN3_gen_5599_relaxed__1_relaxed.cif,-0.0018052682,-4.837992285867756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Ru6CN3_gen_5599_relaxed__1_relaxed.cif,0.68000364,Ru6CN3_gen_5599_relaxed__1,1.875,1.5761900266148114
CrystalLLM-no-sg,formula_RbTl5Cd4Bi_gen_6909_relaxed__1_relaxed.cif,-0.0016262345,-1.3549243534043156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl5Cd4Bi_gen_6909_relaxed__1_relaxed.cif,-0.026166707,RbTl5Cd4Bi_gen_6909_relaxed__1,5.555555555555555,1.1653431646335017
CrystalLLM-no-sg,formula_RbMgBr3_gen_10252_relaxed__1_relaxed.cif,0.997257,-7.328347948529584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMgBr3_gen_10252_relaxed__1_relaxed.cif,-1.7500987,RbMgBr3_gen_10252_relaxed__1,4.0,2.6076809620810595
CrystalLLM-no-sg,formula_Rb4Sr2MgSb5_gen_1137_relaxed__1_relaxed.cif,-0.0023226142,-2.650876222938514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Sr2MgSb5_gen_1137_relaxed__1_relaxed.cif,-0.5676402,Rb4Sr2MgSb5_gen_1137_relaxed__1,2.0,1.5191090506254998
CrystalLLM-no-sg,formula_Rb2CaHgBr6_gen_7431_relaxed__1_relaxed.cif,0.9977995,-0.2323562235594561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CaHgBr6_gen_7431_relaxed__1_relaxed.cif,-1.7274138,Rb2CaHgBr6_gen_7431_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_RbErPb_gen_3384_relaxed__1_relaxed.cif,-0.00032818317,-6.69982337727305e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbErPb_gen_3384_relaxed__1_relaxed.cif,-0.3252241,RbErPb_gen_3384_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-no-sg,formula_Rb4CdHg5_gen_2935_relaxed__1_relaxed.cif,-0.0025001317,-1.1604759154306123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4CdHg5_gen_2935_relaxed__1_relaxed.cif,-0.16757466,Rb4CdHg5_gen_2935_relaxed__1,3.0,1.8973665961010275
CrystalLLM-no-sg,formula_Rb2MgCrCl6_gen_7275_relaxed__1_relaxed.cif,0.99331725,-1.531877984656034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2MgCrCl6_gen_7275_relaxed__1_relaxed.cif,-2.040359,Rb2MgCrCl6_gen_7275_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Rb2Tl3Hg4Sb_gen_207_relaxed__1_relaxed.cif,-0.00038020685,-1.1687156641107412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Tl3Hg4Sb_gen_207_relaxed__1_relaxed.cif,-0.10643023,Rb2Tl3Hg4Sb_gen_207_relaxed__1,4.666666666666667,1.3333333333333333
CrystalLLM-no-sg,formula_PrLuCuHg_gen_7860_relaxed__1_relaxed.cif,-0.0014235303,-2.8640971902999586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrLuCuHg_gen_7860_relaxed__1_relaxed.cif,0.017617956,PrLuCuHg_gen_7860_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Rb6BeGaSb4_gen_10493_relaxed__1_relaxed.cif,0.99555755,-0.0434917398758002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb6BeGaSb4_gen_10493_relaxed__1_relaxed.cif,-0.40984905,Rb6BeGaSb4_gen_10493_relaxed__1,3.2857142857142856,1.1605769149479943
CrystalLLM-no-sg,formula_RbMnH2F8_gen_5371_relaxed__1_relaxed.cif,0.99771595,-42.940107598064834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMnH2F8_gen_5371_relaxed__1_relaxed.cif,-2.145749,RbMnH2F8_gen_5371_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_Rb(In2Ag)4_gen_9735_relaxed__1_relaxed.cif,-0.0012193322,-0.7532607966185264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb(In2Ag)4_gen_9735_relaxed__1_relaxed.cif,-0.030950114,Rb(In2Ag)4_gen_9735_relaxed__1,8.153846153846153,1.6098807335735654
CrystalLLM-no-sg,formula_Rb3Cd2_gen_10064_relaxed__1_relaxed.cif,-0.002500955,-0.0195487632722665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Cd2_gen_10064_relaxed__1_relaxed.cif,-0.06683717,Rb3Cd2_gen_10064_relaxed__1,4.0,1.6733200530681511
CrystalLLM-no-sg,formula_Pr6Mg6Ge5_gen_493_relaxed__1_relaxed.cif,-0.0006129071,-1.8363302238799009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Mg6Ge5_gen_493_relaxed__1_relaxed.cif,-0.49762267,Pr6Mg6Ge5_gen_493_relaxed__1,7.333333333333333,1.6996731711975948
CrystalLLM-no-sg,formula_Rb4NaCl5_gen_1411_relaxed__1_relaxed.cif,1.0010821,-0.5532743875335755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4NaCl5_gen_1411_relaxed__1_relaxed.cif,-2.0297768,Rb4NaCl5_gen_1411_relaxed__1,4.888888888888889,1.1967032904743342
CrystalLLM-no-sg,formula_PrYRh2_gen_6326_relaxed__1_relaxed.cif,-0.0014646649,-0.2293196839860611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYRh2_gen_6326_relaxed__1_relaxed.cif,-0.76849246,PrYRh2_gen_6326_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_RbLiBi_gen_3336_relaxed__1_relaxed.cif,0.081984565,-1.2718879579722184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiBi_gen_3336_relaxed__1_relaxed.cif,-0.4970425,RbLiBi_gen_3336_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-no-sg,formula_PrSmEr_gen_2718_relaxed__1_relaxed.cif,-0.00066949055,-0.9357318313851942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmEr_gen_2718_relaxed__1_relaxed.cif,0.9499134,PrSmEr_gen_2718_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_Rb2Sr2(TlCl3)3_gen_8947_relaxed__1_relaxed.cif,0.9997922,-1.7377057034744263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Sr2(TlCl3)3_gen_8947_relaxed__1_relaxed.cif,-2.149595,Rb2Sr2(TlCl3)3_gen_8947_relaxed__1,3.0,1.6035674514745464
CrystalLLM-no-sg,formula_PrSmYAl_gen_2361_relaxed__1_relaxed.cif,-3.2916665e-05,-1.7291144963237668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmYAl_gen_2361_relaxed__1_relaxed.cif,-0.3277179,PrSmYAl_gen_2361_relaxed__1,3.6,1.9595917942265426
CrystalLLM-no-sg,formula_RbSmI3_gen_8240_relaxed__1_relaxed.cif,-0.001089979,-1.147164156172225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSmI3_gen_8240_relaxed__1_relaxed.cif,-1.4547949,RbSmI3_gen_8240_relaxed__1,4.0,2.5298221281347035
CrystalLLM-no-sg,formula_Pr6InSn2_gen_1473_relaxed__1_relaxed.cif,0.00037921965,-8.855315925473468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6InSn2_gen_1473_relaxed__1_relaxed.cif,-0.5200687,Pr6InSn2_gen_1473_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Rb(P2N3)2_gen_1001_relaxed__1_relaxed.cif,0.9994564,-0.8916928742599378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb(P2N3)2_gen_1001_relaxed__1_relaxed.cif,-0.45029217,Rb(P2N3)2_gen_1001_relaxed__1,1.6,0.66332495807108
CrystalLLM-no-sg,formula_PrTm2In_gen_3479_relaxed__1_relaxed.cif,-0.00064692274,-2.3936585864833524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTm2In_gen_3479_relaxed__1_relaxed.cif,1.1005433,PrTm2In_gen_3479_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_PrAl5Ag2_gen_1041_relaxed__1_relaxed.cif,-0.00020702556,-3.852217731417367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrAl5Ag2_gen_1041_relaxed__1_relaxed.cif,-0.023736134,PrAl5Ag2_gen_1041_relaxed__1,2.0,1.0954451150103321
CrystalLLM-no-sg,formula_Pr8InIr2_gen_7514_relaxed__1_relaxed.cif,-0.00028358772,-1.7791660041209512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8InIr2_gen_7514_relaxed__1_relaxed.cif,-0.46056968,Pr8InIr2_gen_7514_relaxed__1,5.0,4.123105625617661
CrystalLLM-no-sg,formula_RbCa2(GaO2)2_gen_9127_relaxed__1_relaxed.cif,-0.0016225055,-7.480389939314787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCa2(GaO2)2_gen_9127_relaxed__1_relaxed.cif,-2.0601888,RbCa2(GaO2)2_gen_9127_relaxed__1,5.555555555555555,4.399775527382962
CrystalLLM-no-sg,formula_RbCaTbBr6_gen_380_relaxed__1_relaxed.cif,0.99657345,-0.111115142909814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCaTbBr6_gen_380_relaxed__1_relaxed.cif,-2.2706068,RbCaTbBr6_gen_380_relaxed__1,2.7777777777777777,1.617802197617893
CrystalLLM-no-sg,formula_Pr8NdIn2_gen_5540_relaxed__1_relaxed.cif,-0.000116333365,-2.71491000342548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8NdIn2_gen_5540_relaxed__1_relaxed.cif,-0.32841957,Pr8NdIn2_gen_5540_relaxed__1,4.181818181818182,2.622219109428356
CrystalLLM-no-sg,formula_ReRuPt_gen_2700_relaxed__1_relaxed.cif,-0.001966145,-4.108095059513199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReRuPt_gen_2700_relaxed__1_relaxed.cif,2.0153277,ReRuPt_gen_2700_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Rb3CeHo3Se8_gen_4734_relaxed__1_relaxed.cif,0.000701271,-1.95255898835926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3CeHo3Se8_gen_4734_relaxed__1_relaxed.cif,-1.4877807,Rb3CeHo3Se8_gen_4734_relaxed__1,3.2857142857142856,1.097306535409801
CrystalLLM-no-sg,formula_Pr4GeBiI2_gen_11868_relaxed__1_relaxed.cif,-0.000100046396,-0.0414175396526217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4GeBiI2_gen_11868_relaxed__1_relaxed.cif,-1.246741,Pr4GeBiI2_gen_11868_relaxed__1,3.25,1.920286436967152
CrystalLLM-no-sg,formula_Pt4S_gen_387_relaxed__1_relaxed.cif,-0.003268391,-2.2620941304727293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt4S_gen_387_relaxed__1_relaxed.cif,-0.40700197,Pt4S_gen_387_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-no-sg,formula_PrBr_gen_7392_relaxed__1_relaxed.cif,-0.001031559,-0.7119984677383422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrBr_gen_7392_relaxed__1_relaxed.cif,-1.4132451,PrBr_gen_7392_relaxed__1,4.4,0.4898979485566356
CrystalLLM-no-sg,formula_Rb2YZrTe4_gen_11299_relaxed__1_relaxed.cif,0.9993912,-0.1679835557898462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2YZrTe4_gen_11299_relaxed__1_relaxed.cif,-1.4516022,Rb2YZrTe4_gen_11299_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Rb2ZnSnI6_gen_11844_relaxed__1_relaxed.cif,0.99812734,-0.107460844825164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2ZnSnI6_gen_11844_relaxed__1_relaxed.cif,-1.2018572,Rb2ZnSnI6_gen_11844_relaxed__1,2.888888888888889,2.1829869671542776
CrystalLLM-no-sg,formula_Sc2GaPt2_gen_3696_relaxed__1_relaxed.cif,-0.0010108054,-2.6013312056406885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2GaPt2_gen_3696_relaxed__1_relaxed.cif,-1.0691051,Sc2GaPt2_gen_3696_relaxed__1,3.6,1.3564659966250536
CrystalLLM-no-sg,formula_Rb3Ce2SnS6_gen_4742_relaxed__1_relaxed.cif,0.99692833,-4.896675792155191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Ce2SnS6_gen_4742_relaxed__1_relaxed.cif,-1.5236664,Rb3Ce2SnS6_gen_4742_relaxed__1,3.1666666666666665,2.9391986814247333
CrystalLLM-no-sg,formula_Pr4SbPb2Se_gen_3393_relaxed__1_relaxed.cif,-0.00052227825,-2.607998774691304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4SbPb2Se_gen_3393_relaxed__1_relaxed.cif,-0.37259775,Pr4SbPb2Se_gen_3393_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_Sc(BeGa)2_gen_3837_relaxed__1_relaxed.cif,-0.0012458488,-0.4177224491879254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc(BeGa)2_gen_3837_relaxed__1_relaxed.cif,-0.34660465,Sc(BeGa)2_gen_3837_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_PrEr(NiP)2_gen_1750_relaxed__1_relaxed.cif,-0.0014976487,-0.9003037808341191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrEr(NiP)2_gen_1750_relaxed__1_relaxed.cif,-0.92119575,PrEr(NiP)2_gen_1750_relaxed__1,5.0,4.58257569495584
CrystalLLM-no-sg,formula_Rb2TbAgI7_gen_10747_relaxed__1_relaxed.cif,-0.0010289028,-4.164802247941232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TbAgI7_gen_10747_relaxed__1_relaxed.cif,-1.103604,Rb2TbAgI7_gen_10747_relaxed__1,3.3333333333333335,2.054804667656325
CrystalLLM-no-sg,formula_PrNiS_gen_9733_relaxed__1_relaxed.cif,0.00013124198,-7.177322976610894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNiS_gen_9733_relaxed__1_relaxed.cif,-2.125359,PrNiS_gen_9733_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Rb2La2RhO6_gen_4865_relaxed__1_relaxed.cif,0.0037924275,-2.3092941723234843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2La2RhO6_gen_4865_relaxed__1_relaxed.cif,-2.421543,Rb2La2RhO6_gen_4865_relaxed__1,4.909090909090909,2.6783490659374976
CrystalLLM-no-sg,formula_Sb3TePt7_gen_2912_relaxed__1_relaxed.cif,-0.0014493875,-0.9133348681851609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sb3TePt7_gen_2912_relaxed__1_relaxed.cif,-0.265571,Sb3TePt7_gen_2912_relaxed__1,6.6,2.4979991993593593
CrystalLLM-no-sg,formula_PrNdTm2_gen_8099_relaxed__1_relaxed.cif,-0.0005553253,-6.318851335229276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdTm2_gen_8099_relaxed__1_relaxed.cif,0.030696854,PrNdTm2_gen_8099_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_Sc3Au5_gen_10119_relaxed__1_relaxed.cif,0.0007772967,-8.05626942742045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3Au5_gen_10119_relaxed__1_relaxed.cif,-0.79553723,Sc3Au5_gen_10119_relaxed__1,8.25,0.4330127018922193
CrystalLLM-no-sg,formula_Sc2AlTl_gen_6617_relaxed__1_relaxed.cif,-0.0009368099,-3.318847450245176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2AlTl_gen_6617_relaxed__1_relaxed.cif,-0.3354639,Sc2AlTl_gen_6617_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Pt5Rh_gen_10407_relaxed__1_relaxed.cif,-0.0012221225,-1.46830232937679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt5Rh_gen_10407_relaxed__1_relaxed.cif,-0.038319603,Pt5Rh_gen_10407_relaxed__1,8.4,2.244994432064365
CrystalLLM-no-sg,formula_PrDy4Er3_gen_791_relaxed__1_relaxed.cif,-0.00088805705,-1.940023575423228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy4Er3_gen_791_relaxed__1_relaxed.cif,0.022612482,PrDy4Er3_gen_791_relaxed__1,7.0,2.9154759474226504
CrystalLLM-no-sg,formula_Rb2SrPtF6_gen_198_relaxed__1_relaxed.cif,1.0010805,-2.2831979416337203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2SrPtF6_gen_198_relaxed__1_relaxed.cif,-2.9121087,Rb2SrPtF6_gen_198_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_Rb3Ag4_gen_8968_relaxed__1_relaxed.cif,-0.0008558035,-1.8672017686856504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Ag4_gen_8968_relaxed__1_relaxed.cif,0.054074243,Rb3Ag4_gen_8968_relaxed__1,4.133333333333334,5.998518335574397
CrystalLLM-no-sg,formula_Sb4AsPt5_gen_1301_relaxed__1_relaxed.cif,-0.0018003061,-2.3288250959920007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sb4AsPt5_gen_1301_relaxed__1_relaxed.cif,-0.38843733,Sb4AsPt5_gen_1301_relaxed__1,6.0,2.1447610589527217
CrystalLLM-no-sg,formula_RbTl5In2_gen_6870_relaxed__1_relaxed.cif,-0.0016249642,-0.6989187783091324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl5In2_gen_6870_relaxed__1_relaxed.cif,-0.04221341,RbTl5In2_gen_6870_relaxed__1,6.5,2.7838821814150108
CrystalLLM-no-sg,formula_PrNdBiAs_gen_5327_relaxed__1_relaxed.cif,-0.0014754012,-6.336268599358609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdBiAs_gen_5327_relaxed__1_relaxed.cif,-1.1950121,PrNdBiAs_gen_5327_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_RbSnPbCl5_gen_10757_relaxed__1_relaxed.cif,1.0008873,-0.3718379070251817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSnPbCl5_gen_10757_relaxed__1_relaxed.cif,-1.7008557,RbSnPbCl5_gen_10757_relaxed__1,2.75,1.8540496217739157
CrystalLLM-no-sg,formula_PrMnNiO4_gen_747_relaxed__1_relaxed.cif,0.001270175,-9.472855010204002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrMnNiO4_gen_747_relaxed__1_relaxed.cif,-1.9984812,PrMnNiO4_gen_747_relaxed__1,5.714285714285714,1.979486637221574
CrystalLLM-no-sg,formula_PrLuGa2_gen_3346_relaxed__1_relaxed.cif,-0.000423152,-0.6300266190220462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrLuGa2_gen_3346_relaxed__1_relaxed.cif,-0.635528,PrLuGa2_gen_3346_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Rb2MnHgCl6_gen_3406_relaxed__1_relaxed.cif,-0.0008769594,-4.656986441516283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2MnHgCl6_gen_3406_relaxed__1_relaxed.cif,-1.6561136,Rb2MnHgCl6_gen_3406_relaxed__1,5.4,1.3564659966250536
CrystalLLM-no-sg,formula_Rb3Nd3ScTe8_gen_10621_relaxed__1_relaxed.cif,0.999719,-0.9925136598859308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Nd3ScTe8_gen_10621_relaxed__1_relaxed.cif,-1.3296776,Rb3Nd3ScTe8_gen_10621_relaxed__1,4.8,0.9797958971132712
CrystalLLM-no-sg,formula_PrY4Er_gen_4371_relaxed__1_relaxed.cif,-0.00092854723,-0.3871322694911739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY4Er_gen_4371_relaxed__1_relaxed.cif,0.0036803335,PrY4Er_gen_4371_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_RbSe2_gen_9374_relaxed__1_relaxed.cif,-0.00018542632,-5.385133844588321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSe2_gen_9374_relaxed__1_relaxed.cif,-0.9585998,RbSe2_gen_9374_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Rb2TlAgCl6_gen_6541_relaxed__1_relaxed.cif,0.99904454,-3.096111728249337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TlAgCl6_gen_6541_relaxed__1_relaxed.cif,-1.5867786,Rb2TlAgCl6_gen_6541_relaxed__1,4.0,3.5901098714230026
CrystalLLM-no-sg,formula_Rb2SrMgI6_gen_6976_relaxed__1_relaxed.cif,0.99766994,-0.1739487662671906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2SrMgI6_gen_6976_relaxed__1_relaxed.cif,-1.6644061,Rb2SrMgI6_gen_6976_relaxed__1,3.4,2.5768197453450252
CrystalLLM-no-sg,formula_Rb6HgO_gen_6381_relaxed__1_relaxed.cif,0.9956949,-1.5318861648013008e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb6HgO_gen_6381_relaxed__1_relaxed.cif,-1.1304653,Rb6HgO_gen_6381_relaxed__1,2.6315789473684212,2.6795625392332334
CrystalLLM-no-sg,formula_Pr3Rh_gen_10972_relaxed__1_relaxed.cif,-0.0008601099,-1.6769764703076672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Rh_gen_10972_relaxed__1_relaxed.cif,-0.3947959,Pr3Rh_gen_10972_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Sc2RhAu_gen_7707_relaxed__1_relaxed.cif,-0.00017956644,-4.989567990031268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2RhAu_gen_7707_relaxed__1_relaxed.cif,-0.9204575,Sc2RhAu_gen_7707_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_RbNa(GaAu)2_gen_3552_relaxed__1_relaxed.cif,-0.0010737032,-2.636912495954911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa(GaAu)2_gen_3552_relaxed__1_relaxed.cif,-0.012391388,RbNa(GaAu)2_gen_3552_relaxed__1,3.0,2.345207879911715
CrystalLLM-no-sg,formula_Pr8Ru3Cl5_gen_7900_relaxed__1_relaxed.cif,0.00097204,-3.4489944343061474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Ru3Cl5_gen_7900_relaxed__1_relaxed.cif,-1.3299413,Pr8Ru3Cl5_gen_7900_relaxed__1,4.714285714285714,2.657296462534039
CrystalLLM-no-sg,formula_Rb4Tl9HPt2(NO)2_gen_10264_relaxed__1_relaxed.cif,-0.00013125688,-21.302439724935468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Tl9HPt2(NO)2_gen_10264_relaxed__1_relaxed.cif,-0.44214702,Rb4Tl9HPt2(NO)2_gen_10264_relaxed__1,2.375,1.6153559979150107
CrystalLLM-no-sg,formula_Sc2Tl5S3_gen_7199_relaxed__1_relaxed.cif,0.025966829,-0.5280650817631042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Tl5S3_gen_7199_relaxed__1_relaxed.cif,-1.4854536,Sc2Tl5S3_gen_7199_relaxed__1,3.75,1.0897247358851685
CrystalLLM-no-sg,formula_PrLuZnAu_gen_6025_relaxed__1_relaxed.cif,-0.00044394657,-2.453135204444407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrLuZnAu_gen_6025_relaxed__1_relaxed.cif,0.1318863,PrLuZnAu_gen_6025_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SbTeCl6_gen_307_relaxed__1_relaxed.cif,1.0010152,-0.402060931937805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbTeCl6_gen_307_relaxed__1_relaxed.cif,-1.191935,SbTeCl6_gen_307_relaxed__1,1.4285714285714286,0.7284313590846835
CrystalLLM-no-sg,formula_ReNi3_gen_11056_relaxed__1_relaxed.cif,-0.0011233613,-1.3183847278309138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReNi3_gen_11056_relaxed__1_relaxed.cif,-0.018538058,ReNi3_gen_11056_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_PrHf2Mn3(FeO6)2_gen_4301_relaxed__1_relaxed.cif,0.9992081,-3.3084186574494656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHf2Mn3(FeO6)2_gen_4301_relaxed__1_relaxed.cif,-2.5928702,PrHf2Mn3(FeO6)2_gen_4301_relaxed__1,2.95,1.6575584454250778
CrystalLLM-no-sg,formula_RbHIBr2_gen_898_relaxed__1_relaxed.cif,0.99660194,-5.345046458882277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHIBr2_gen_898_relaxed__1_relaxed.cif,-1.1397426,RbHIBr2_gen_898_relaxed__1,2.6,1.8547236990991405
CrystalLLM-no-sg,formula_Rb4Sb2S_gen_6627_relaxed__1_relaxed.cif,0.9980012,-1.2761115394484297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Sb2S_gen_6627_relaxed__1_relaxed.cif,-1.0600814,Rb4Sb2S_gen_6627_relaxed__1,2.0,1.0540925533894598
CrystalLLM-no-sg,formula_PrAl2Pd_gen_11437_relaxed__1_relaxed.cif,-0.0002133362,-2.95710268171295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrAl2Pd_gen_11437_relaxed__1_relaxed.cif,-0.75316226,PrAl2Pd_gen_11437_relaxed__1,4.75,2.8613807855648994
CrystalLLM-no-sg,formula_RbPtCl3_gen_2031_relaxed__1_relaxed.cif,0.9977689,-3.513699114121705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbPtCl3_gen_2031_relaxed__1_relaxed.cif,-1.3970842,RbPtCl3_gen_2031_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_RbLa3(ErSe3)2_gen_7169_relaxed__1_relaxed.cif,0.9992651,-1.7071153836131754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLa3(ErSe3)2_gen_7169_relaxed__1_relaxed.cif,-2.1363401,RbLa3(ErSe3)2_gen_7169_relaxed__1,3.4545454545454546,0.9875254992000196
CrystalLLM-no-sg,formula_PrPdO3_gen_5685_relaxed__1_relaxed.cif,0.99910045,-1.0804968600816539e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrPdO3_gen_5685_relaxed__1_relaxed.cif,-2.3057683,PrPdO3_gen_5685_relaxed__1,3.0,2.280350850198276
CrystalLLM-no-sg,formula_RbTbAgBr6_gen_2863_relaxed__1_relaxed.cif,0.9993707,-1.0453943293586545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTbAgBr6_gen_2863_relaxed__1_relaxed.cif,-1.7835077,RbTbAgBr6_gen_2863_relaxed__1,2.6666666666666665,1.5634719199411433
CrystalLLM-no-sg,formula_RbH3Pd_gen_10208_relaxed__1_relaxed.cif,0.9955598,-4.112692023214451e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbH3Pd_gen_10208_relaxed__1_relaxed.cif,-0.17372116,RbH3Pd_gen_10208_relaxed__1,3.6,1.9595917942265424
CrystalLLM-no-sg,formula_PrAlAgHg_gen_1063_relaxed__1_relaxed.cif,-0.00094527006,-2.5836154614051816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrAlAgHg_gen_1063_relaxed__1_relaxed.cif,-0.27583343,PrAlAgHg_gen_1063_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Sc2GaAg3_gen_7782_relaxed__1_relaxed.cif,-0.00029827654,-0.7315842437161081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2GaAg3_gen_7782_relaxed__1_relaxed.cif,-0.36594814,Sc2GaAg3_gen_7782_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_RbMnTl2Ag(HgI2)3_gen_9103_relaxed__1_relaxed.cif,0.19994125,-1.8840930716755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMnTl2Ag(HgI2)3_gen_9103_relaxed__1_relaxed.cif,-0.69375443,RbMnTl2Ag(HgI2)3_gen_9103_relaxed__1,2.3,1.6155494421403511
CrystalLLM-no-sg,formula_RbTb(PbCl4)2_gen_3790_relaxed__1_relaxed.cif,1.0011878,-0.6348355358853439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTb(PbCl4)2_gen_3790_relaxed__1_relaxed.cif,-2.1000931,RbTb(PbCl4)2_gen_3790_relaxed__1,2.8,1.7204650534085255
CrystalLLM-no-sg,formula_Rb8Au2ClO_gen_4304_relaxed__1_relaxed.cif,-0.0026921742,-0.6963521404028761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb8Au2ClO_gen_4304_relaxed__1_relaxed.cif,-1.036501,Rb8Au2ClO_gen_4304_relaxed__1,5.0,4.527692569068709
CrystalLLM-no-sg,formula_PrMn(AsO4)2_gen_8754_relaxed__1_relaxed.cif,1.0014986,-0.7945647851073916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrMn(AsO4)2_gen_8754_relaxed__1_relaxed.cif,-1.7091396,PrMn(AsO4)2_gen_8754_relaxed__1,2.0,1.5811388300841898
CrystalLLM-no-sg,formula_S_gen_11285_relaxed__1_relaxed.cif,1.0014895,-3.534557892489451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_S_gen_11285_relaxed__1_relaxed.cif,-0.42755574,S_gen_11285_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_Pt6Pb5S7_gen_9177_relaxed__1_relaxed.cif,0.0034353994,-1.1275208195721036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt6Pb5S7_gen_9177_relaxed__1_relaxed.cif,-0.68996024,Pt6Pb5S7_gen_9177_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_Rb2FeHgBr6_gen_6941_relaxed__1_relaxed.cif,0.997319,-2.076245195075189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2FeHgBr6_gen_6941_relaxed__1_relaxed.cif,-1.0672928,Rb2FeHgBr6_gen_6941_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Pr4Tm3Zn2_gen_1195_relaxed__1_relaxed.cif,-0.00047781318,-0.958754204491246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Tm3Zn2_gen_1195_relaxed__1_relaxed.cif,-0.14076555,Pr4Tm3Zn2_gen_1195_relaxed__1,8.666666666666666,2.3570226039551585
CrystalLLM-no-sg,formula_Rb2SnHg2_gen_5107_relaxed__1_relaxed.cif,-0.0010348409,-0.6922303859913941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2SnHg2_gen_5107_relaxed__1_relaxed.cif,-0.293266,Rb2SnHg2_gen_5107_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_RbAgS2_gen_6662_relaxed__1_relaxed.cif,0.00046537817,-4.956186768820441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbAgS2_gen_6662_relaxed__1_relaxed.cif,-0.29981488,RbAgS2_gen_6662_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_RbWSe4_gen_1977_relaxed__1_relaxed.cif,0.9988861,-0.0109325991736089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbWSe4_gen_1977_relaxed__1_relaxed.cif,-1.013562,RbWSe4_gen_1977_relaxed__1,3.0,2.7688746209726918
CrystalLLM-no-sg,formula_RbTl2Pb_gen_10876_relaxed__1_relaxed.cif,0.0012186319,-0.4891536052274072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl2Pb_gen_10876_relaxed__1_relaxed.cif,-0.08140389,RbTl2Pb_gen_10876_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_PrSmHoHg_gen_5239_relaxed__1_relaxed.cif,-0.0013151318,-2.4639825647759674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmHoHg_gen_5239_relaxed__1_relaxed.cif,0.9849547,PrSmHoHg_gen_5239_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Rb7Ga3Br10_gen_11453_relaxed__1_relaxed.cif,0.9972602,-1.260946768763425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb7Ga3Br10_gen_11453_relaxed__1_relaxed.cif,-1.7919474,Rb7Ga3Br10_gen_11453_relaxed__1,3.111111111111111,1.7284832429004495
CrystalLLM-no-sg,formula_Rb2Ce3TaSe8_gen_5321_relaxed__1_relaxed.cif,0.9972445,-2.9520128538989536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Ce3TaSe8_gen_5321_relaxed__1_relaxed.cif,-1.257705,Rb2Ce3TaSe8_gen_5321_relaxed__1,3.764705882352941,2.4139158269039047
CrystalLLM-no-sg,formula_PrYCdAu_gen_2570_relaxed__1_relaxed.cif,-0.0013560131,-2.2396052279824605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYCdAu_gen_2570_relaxed__1_relaxed.cif,0.25893968,PrYCdAu_gen_2570_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrIn2_gen_6994_relaxed__1_relaxed.cif,2.681464e-05,-0.0885542306333145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrIn2_gen_6994_relaxed__1_relaxed.cif,-0.48771197,PrIn2_gen_6994_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_PrNd2(DyHo)2_gen_5382_relaxed__1_relaxed.cif,-0.00041649118,-1.210213220326542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd2(DyHo)2_gen_5382_relaxed__1_relaxed.cif,0.18321791,PrNd2(DyHo)2_gen_5382_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Rb2Cd2CuH5_gen_5533_relaxed__1_relaxed.cif,0.9936017,-9.393283618446493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Cd2CuH5_gen_5533_relaxed__1_relaxed.cif,0.17070284,Rb2Cd2CuH5_gen_5533_relaxed__1,1.2,0.4
CrystalLLM-no-sg,formula_PrSiGe_gen_973_relaxed__1_relaxed.cif,-6.688014e-05,-2.683333042847297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSiGe_gen_973_relaxed__1_relaxed.cif,-0.4946766,PrSiGe_gen_973_relaxed__1,10.0,1.4142135623730951
CrystalLLM-no-sg,formula_RbAg2WBr8_gen_2315_relaxed__1_relaxed.cif,0.99677825,-0.1492762535195823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbAg2WBr8_gen_2315_relaxed__1_relaxed.cif,-0.9899576,RbAg2WBr8_gen_2315_relaxed__1,1.8333333333333333,1.3437096247164249
CrystalLLM-no-sg,formula_RbNa2DyI6_gen_988_relaxed__1_relaxed.cif,0.9978988,-5.441047965149112e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa2DyI6_gen_988_relaxed__1_relaxed.cif,-1.5994335,RbNa2DyI6_gen_988_relaxed__1,4.2,1.469693845669907
CrystalLLM-no-sg,formula_RbZnCoCl6_gen_5408_relaxed__1_relaxed.cif,1.0001533,-1.3550479541623002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbZnCoCl6_gen_5408_relaxed__1_relaxed.cif,-1.3077644,RbZnCoCl6_gen_5408_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_Pr3ScTl2_gen_8817_relaxed__1_relaxed.cif,-0.0007576421,-0.3031908290068363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3ScTl2_gen_8817_relaxed__1_relaxed.cif,-0.2510501,Pr3ScTl2_gen_8817_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_PrSm5_gen_7587_relaxed__1_relaxed.cif,-0.00075996295,5.5352890504829126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm5_gen_7587_relaxed__1_relaxed.cif,0.014271989,PrSm5_gen_7587_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sc2Al2H_gen_8243_relaxed__1_relaxed.cif,-0.0011389405,-14.231733048900807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Al2H_gen_8243_relaxed__1_relaxed.cif,-0.4138821,Sc2Al2H_gen_8243_relaxed__1,7.2,4.069397989875161
CrystalLLM-no-sg,formula_PrErZn4_gen_4968_relaxed__1_relaxed.cif,-0.0019363314,4.240825085556533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrErZn4_gen_4968_relaxed__1_relaxed.cif,-0.34302276,PrErZn4_gen_4968_relaxed__1,8.0,4.47213595499958
CrystalLLM-no-sg,formula_Pr3Se5_gen_10093_relaxed__1_relaxed.cif,0.9977814,-2.261164666509958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Se5_gen_10093_relaxed__1_relaxed.cif,-1.8843038,Pr3Se5_gen_10093_relaxed__1,4.75,1.0897247358851685
CrystalLLM-no-sg,formula_RhF3_gen_6171_relaxed__1_relaxed.cif,1.0018237,-4.272037802325939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RhF3_gen_6171_relaxed__1_relaxed.cif,-1.0566702,RhF3_gen_6171_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrSm3P4_gen_8988_relaxed__1_relaxed.cif,0.00014863163,-2.86708541720802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm3P4_gen_8988_relaxed__1_relaxed.cif,-0.84375596,PrSm3P4_gen_8988_relaxed__1,3.142857142857143,1.6413036132965795
CrystalLLM-no-sg,formula_PrDy2Er2Tm7_gen_991_relaxed__1_relaxed.cif,-0.00092825294,-2.508685782224836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy2Er2Tm7_gen_991_relaxed__1_relaxed.cif,1.4835927,PrDy2Er2Tm7_gen_991_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_ReIr2Rh_gen_7805_relaxed__1_relaxed.cif,-0.0012660958,-3.682158300899024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReIr2Rh_gen_7805_relaxed__1_relaxed.cif,-0.06951218,ReIr2Rh_gen_7805_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_Rb2Li2AsSe_gen_3439_relaxed__1_relaxed.cif,-0.0008278452,-0.2147991191031234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Li2AsSe_gen_3439_relaxed__1_relaxed.cif,-0.8281388,Rb2Li2AsSe_gen_3439_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Pr3Sb_gen_7116_relaxed__1_relaxed.cif,-0.0009098612,9.001154972002278e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Sb_gen_7116_relaxed__1_relaxed.cif,-0.63291615,Pr3Sb_gen_7116_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_PrHo3Zn2_gen_3294_relaxed__1_relaxed.cif,-0.0014903545,8.776049889726011e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHo3Zn2_gen_3294_relaxed__1_relaxed.cif,-0.21092635,PrHo3Zn2_gen_3294_relaxed__1,7.333333333333333,2.748737083745107
CrystalLLM-no-sg,formula_RbMn(ZnCl4)2_gen_5930_relaxed__1_relaxed.cif,0.9983338,-1.811888340949218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMn(ZnCl4)2_gen_5930_relaxed__1_relaxed.cif,-1.3520979,RbMn(ZnCl4)2_gen_5930_relaxed__1,5.0,4.527692569068709
CrystalLLM-no-sg,formula_Sc2Be2ZnRh5_gen_3003_relaxed__1_relaxed.cif,-0.0018534586,-3.459440618692274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Be2ZnRh5_gen_3003_relaxed__1_relaxed.cif,-0.735065,Sc2Be2ZnRh5_gen_3003_relaxed__1,6.2,4.534313619501853
CrystalLLM-no-sg,formula_PrDy6Y_gen_5469_relaxed__1_relaxed.cif,-0.0008342862,-1.7204635610772443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy6Y_gen_5469_relaxed__1_relaxed.cif,0.8454244,PrDy6Y_gen_5469_relaxed__1,3.4285714285714284,0.49487165930539345
CrystalLLM-no-sg,formula_Rb2AuI4_gen_294_relaxed__1_relaxed.cif,0.99744844,-5.532091627264417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2AuI4_gen_294_relaxed__1_relaxed.cif,-1.045379,Rb2AuI4_gen_294_relaxed__1,3.4285714285714284,3.063944369932459
CrystalLLM-no-sg,formula_RbGaGeAu2_gen_10305_relaxed__1_relaxed.cif,-8.185953e-05,-0.5627904210753782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbGaGeAu2_gen_10305_relaxed__1_relaxed.cif,-0.27663735,RbGaGeAu2_gen_10305_relaxed__1,5.6,3.2000000000000006
CrystalLLM-no-sg,formula_RbHF2_gen_1121_relaxed__1_relaxed.cif,1.0018637,-2.1742482307828561e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHF2_gen_1121_relaxed__1_relaxed.cif,-2.571991,RbHF2_gen_1121_relaxed__1,3.0,2.9154759474226504
CrystalLLM-no-sg,formula_Rb2NbTl2O6_gen_11245_relaxed__1_relaxed.cif,-0.0025458895,-8.399396223739236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NbTl2O6_gen_11245_relaxed__1_relaxed.cif,-1.0290426,Rb2NbTl2O6_gen_11245_relaxed__1,3.5294117647058822,4.230389316791812
CrystalLLM-no-sg,formula_PrSm2Cd_gen_6509_relaxed__1_relaxed.cif,-0.00054138154,-1.765568688782066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm2Cd_gen_6509_relaxed__1_relaxed.cif,-0.072151035,PrSm2Cd_gen_6509_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_PrY2Au_gen_10363_relaxed__1_relaxed.cif,-0.00087699667,-0.9783151347105532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY2Au_gen_10363_relaxed__1_relaxed.cif,-0.4180715,PrY2Au_gen_10363_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_RbNaMnH6_gen_9593_relaxed__1_relaxed.cif,-0.00070692226,-5.808105630528983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNaMnH6_gen_9593_relaxed__1_relaxed.cif,-0.13033207,RbNaMnH6_gen_9593_relaxed__1,2.235294117647059,2.690493323771593
CrystalLLM-no-sg,formula_RbNaLa2Cl8_gen_1922_relaxed__1_relaxed.cif,1.0010116,-3.3587328063201563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNaLa2Cl8_gen_1922_relaxed__1_relaxed.cif,-2.6066587,RbNaLa2Cl8_gen_1922_relaxed__1,3.5,1.848422751068236
CrystalLLM-no-sg,formula_Rb2(HgTe)3_gen_2727_relaxed__1_relaxed.cif,0.0060569607,-1.5298677862086374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2(HgTe)3_gen_2727_relaxed__1_relaxed.cif,-0.63550395,Rb2(HgTe)3_gen_2727_relaxed__1,3.5,1.118033988749895
CrystalLLM-no-sg,formula_PrNd2Tm_gen_11866_relaxed__1_relaxed.cif,-2.3525208e-05,-8.211296866581274e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd2Tm_gen_11866_relaxed__1_relaxed.cif,0.08950397,PrNd2Tm_gen_11866_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_PrYZnSn_gen_2983_relaxed__1_relaxed.cif,-0.0010832399,-2.145973475484921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYZnSn_gen_2983_relaxed__1_relaxed.cif,-0.45114043,PrYZnSn_gen_2983_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Rb2CeYTe4_gen_7939_relaxed__1_relaxed.cif,-0.0066817664,-2.2255512263168127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CeYTe4_gen_7939_relaxed__1_relaxed.cif,-1.4467388,Rb2CeYTe4_gen_7939_relaxed__1,5.0,3.082207001484488
CrystalLLM-no-sg,formula_Pr4Sm5Er3_gen_194_relaxed__1_relaxed.cif,-7.9166144e-05,-0.5874534951547551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Sm5Er3_gen_194_relaxed__1_relaxed.cif,-0.007298395,Pr4Sm5Er3_gen_194_relaxed__1,4.6,3.6386810797320503
CrystalLLM-no-sg,formula_PrDy(InAu2)2_gen_3347_relaxed__1_relaxed.cif,0.0004953891,-1.0051539409133488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy(InAu2)2_gen_3347_relaxed__1_relaxed.cif,-0.5919482,PrDy(InAu2)2_gen_3347_relaxed__1,4.25,2.48746859276655
CrystalLLM-no-sg,formula_PrSiRhS_gen_4490_relaxed__1_relaxed.cif,0.00036918372,-2.6817460286257666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSiRhS_gen_4490_relaxed__1_relaxed.cif,-0.855517,PrSiRhS_gen_4490_relaxed__1,4.4,3.1368774282716245
CrystalLLM-no-sg,formula_Pr5Ho2Tm5_gen_6034_relaxed__1_relaxed.cif,-0.0009176396,-0.1951813038068133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Ho2Tm5_gen_6034_relaxed__1_relaxed.cif,0.020936653,Pr5Ho2Tm5_gen_6034_relaxed__1,8.5,3.278719262151
CrystalLLM-no-sg,formula_Rb5HgIO2_gen_6722_relaxed__1_relaxed.cif,1.0002793,-0.9338342282743308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb5HgIO2_gen_6722_relaxed__1_relaxed.cif,-1.2276821,Rb5HgIO2_gen_6722_relaxed__1,2.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_Rb3Ag2Br7_gen_2641_relaxed__1_relaxed.cif,0.0019578934,-0.8491476588175009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Ag2Br7_gen_2641_relaxed__1_relaxed.cif,-0.85212636,Rb3Ag2Br7_gen_2641_relaxed__1,4.285714285714286,4.349524956468094
CrystalLLM-no-sg,formula_Sc2ZnIn_gen_11037_relaxed__1_relaxed.cif,-0.001798816,-8.68577286696018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2ZnIn_gen_11037_relaxed__1_relaxed.cif,-0.41320384,Sc2ZnIn_gen_11037_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_PrPd3Rh_gen_7127_relaxed__1_relaxed.cif,-0.0009805933,-0.7380763095056748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrPd3Rh_gen_7127_relaxed__1_relaxed.cif,-0.5258037,PrPd3Rh_gen_7127_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Rb4Hg3Te2_gen_5165_relaxed__1_relaxed.cif,-0.00074025616,-0.9586649688423496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Hg3Te2_gen_5165_relaxed__1_relaxed.cif,-0.75935984,Rb4Hg3Te2_gen_5165_relaxed__1,3.5555555555555554,1.4229164972072998
CrystalLLM-no-sg,formula_RbNa3(HgBr6)2_gen_3882_relaxed__1_relaxed.cif,0.99728763,-2.623227302257337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa3(HgBr6)2_gen_3882_relaxed__1_relaxed.cif,-0.97489417,RbNa3(HgBr6)2_gen_3882_relaxed__1,4.6,3.2619012860600183
CrystalLLM-no-sg,formula_Rb3La(PrS3)2_gen_9278_relaxed__1_relaxed.cif,0.9995085,-0.9056021418490582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3La(PrS3)2_gen_9278_relaxed__1_relaxed.cif,-1.9916028,Rb3La(PrS3)2_gen_9278_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-no-sg,formula_RbInAu_gen_2499_relaxed__1_relaxed.cif,-0.0017757267,-0.4779750514800892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbInAu_gen_2499_relaxed__1_relaxed.cif,-0.2805168,RbInAu_gen_2499_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Pr4AgHgAu2_gen_1954_relaxed__1_relaxed.cif,-0.00021979213,-0.5276698728885741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4AgHgAu2_gen_1954_relaxed__1_relaxed.cif,-0.629614,Pr4AgHgAu2_gen_1954_relaxed__1,6.4,1.9595917942265426
CrystalLLM-no-sg,formula_RbCo2HBr8_gen_3979_relaxed__1_relaxed.cif,0.002702333,-0.8594492424250654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCo2HBr8_gen_3979_relaxed__1_relaxed.cif,-0.86018205,RbCo2HBr8_gen_3979_relaxed__1,1.8461538461538463,1.2307692307692306
CrystalLLM-no-sg,formula_Rb_gen_888_relaxed__1_relaxed.cif,-0.0036167651,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb_gen_888_relaxed__1_relaxed.cif,,Rb_gen_888_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Rb3Na2AgBr6_gen_5357_relaxed__1_relaxed.cif,0.99887025,-1.254153267797188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Na2AgBr6_gen_5357_relaxed__1_relaxed.cif,-1.5793996,Rb3Na2AgBr6_gen_5357_relaxed__1,2.6666666666666665,1.8856180831641267
CrystalLLM-no-sg,formula_PrErHgPd_gen_2390_relaxed__1_relaxed.cif,-0.0011020079,-2.183651946584132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrErHgPd_gen_2390_relaxed__1_relaxed.cif,0.32188457,PrErHgPd_gen_2390_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrYZnCo_gen_6699_relaxed__1_relaxed.cif,-0.0016692281,-2.4411325129771893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYZnCo_gen_6699_relaxed__1_relaxed.cif,-0.23097727,PrYZnCo_gen_6699_relaxed__1,5.0,1.7320508075688772
CrystalLLM-no-sg,formula_RbYSe2_gen_7630_relaxed__1_relaxed.cif,0.9964757,-1.8298701931966488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbYSe2_gen_7630_relaxed__1_relaxed.cif,-1.6392142,RbYSe2_gen_7630_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_ReTe2_gen_6099_relaxed__1_relaxed.cif,0.9996778,6.829079937849525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReTe2_gen_6099_relaxed__1_relaxed.cif,-0.21667136,ReTe2_gen_6099_relaxed__1,4.5,2.140872096444188
CrystalLLM-no-sg,formula_SO3_gen_11049_relaxed__1_relaxed.cif,0.0058805086,-14.236191826428476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SO3_gen_11049_relaxed__1_relaxed.cif,-0.7279186,SO3_gen_11049_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_RbBe2CoF8_gen_2104_relaxed__1_relaxed.cif,1.0003781,-2.028683678162796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbBe2CoF8_gen_2104_relaxed__1_relaxed.cif,-3.065597,RbBe2CoF8_gen_2104_relaxed__1,2.8333333333333335,3.210226714043037
CrystalLLM-no-sg,formula_Rb2GaSn2_gen_2902_relaxed__1_relaxed.cif,0.9989183,-2.750664869585308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2GaSn2_gen_2902_relaxed__1_relaxed.cif,0.18051904,Rb2GaSn2_gen_2902_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Rb2La(AgTe2)2_gen_3726_relaxed__1_relaxed.cif,-0.0009418428,-2.365838971422461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2La(AgTe2)2_gen_3726_relaxed__1_relaxed.cif,-0.8619591,Rb2La(AgTe2)2_gen_3726_relaxed__1,4.444444444444445,3.303570832737446
CrystalLLM-no-sg,formula_Pr6GeAsCl4_gen_3170_relaxed__1_relaxed.cif,0.0011039339,-5.452841310195763e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6GeAsCl4_gen_3170_relaxed__1_relaxed.cif,-2.009462,Pr6GeAsCl4_gen_3170_relaxed__1,5.142857142857143,0.9897433186107871
CrystalLLM-no-sg,formula_Rb3AgGe2I9_gen_4374_relaxed__1_relaxed.cif,0.99782884,-1.3625207399934598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3AgGe2I9_gen_4374_relaxed__1_relaxed.cif,-0.8732089,Rb3AgGe2I9_gen_4374_relaxed__1,2.933333333333333,2.815828277592383
CrystalLLM-no-sg,formula_Pr6CuOs2Cl3_gen_3120_relaxed__1_relaxed.cif,-0.0002861917,-1.0053860214818369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6CuOs2Cl3_gen_3120_relaxed__1_relaxed.cif,-1.0300525,Pr6CuOs2Cl3_gen_3120_relaxed__1,3.5,1.3844373104863459
CrystalLLM-no-sg,formula_PrNd2SmCo2_gen_221_relaxed__1_relaxed.cif,-0.00075015053,-0.0580320373600491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd2SmCo2_gen_221_relaxed__1_relaxed.cif,-0.012467653,PrNd2SmCo2_gen_221_relaxed__1,4.333333333333333,1.9720265943665387
CrystalLLM-no-sg,formula_RbNa3Au4_gen_895_relaxed__1_relaxed.cif,-0.0030646473,-1.8572592953296567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa3Au4_gen_895_relaxed__1_relaxed.cif,-0.3346762,RbNa3Au4_gen_895_relaxed__1,5.25,0.9682458365518543
CrystalLLM-no-sg,formula_Sc2PbCl2_gen_8171_relaxed__1_relaxed.cif,-0.0006308444,-4.517647569933557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2PbCl2_gen_8171_relaxed__1_relaxed.cif,-0.7374091,Sc2PbCl2_gen_8171_relaxed__1,3.2,2.6381811916545836
CrystalLLM-no-sg,formula_Sc2Cu9Si_gen_2195_relaxed__1_relaxed.cif,-0.00029017776,-3.2025169621166487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Cu9Si_gen_2195_relaxed__1_relaxed.cif,-0.41070983,Sc2Cu9Si_gen_2195_relaxed__1,6.444444444444445,2.2662308949301266
CrystalLLM-no-sg,formula_PrTm5_gen_6128_relaxed__1_relaxed.cif,-0.00042983145,-2.515467510769305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTm5_gen_6128_relaxed__1_relaxed.cif,1.2130818,PrTm5_gen_6128_relaxed__1,6.857142857142857,6.998542122237652
CrystalLLM-no-sg,formula_PrNd(HoHg)4_gen_9490_relaxed__1_relaxed.cif,-0.0018030219,-0.9469482852216384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd(HoHg)4_gen_9490_relaxed__1_relaxed.cif,-0.36866775,PrNd(HoHg)4_gen_9490_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_RhW3_gen_7293_relaxed__1_relaxed.cif,-0.0002547279,-0.6926404920440955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RhW3_gen_7293_relaxed__1_relaxed.cif,-0.079245254,RhW3_gen_7293_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb3(ZnSe2)2_gen_9894_relaxed__1_relaxed.cif,0.99854517,-5.812422261840127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3(ZnSe2)2_gen_9894_relaxed__1_relaxed.cif,-1.044841,Rb3(ZnSe2)2_gen_9894_relaxed__1,3.111111111111111,0.5665577237325317
CrystalLLM-no-sg,formula_Pr5RhCl2_gen_8529_relaxed__1_relaxed.cif,0.00045382977,-7.458106582168916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5RhCl2_gen_8529_relaxed__1_relaxed.cif,-1.2082847,Pr5RhCl2_gen_8529_relaxed__1,3.0,1.4142135623730951
CrystalLLM-no-sg,formula_Pr4PCSe2_gen_646_relaxed__1_relaxed.cif,0.0011232831,-4.727309566398703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4PCSe2_gen_646_relaxed__1_relaxed.cif,-1.2729802,Pr4PCSe2_gen_646_relaxed__1,5.555555555555555,1.0657403385139377
CrystalLLM-no-sg,formula_Rb2CaSnBr6_gen_389_relaxed__1_relaxed.cif,0.99859035,-0.9016233738226176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CaSnBr6_gen_389_relaxed__1_relaxed.cif,-1.7434274,Rb2CaSnBr6_gen_389_relaxed__1,3.0,1.5491933384829668
CrystalLLM-no-sg,formula_Pr4SiGeSe2_gen_7184_relaxed__1_relaxed.cif,-6.407127e-05,-0.4976060005576417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4SiGeSe2_gen_7184_relaxed__1_relaxed.cif,-1.5257634,Pr4SiGeSe2_gen_7184_relaxed__1,5.0,0.0
CrystalLLM-no-sg,formula_Pr6Bi3Sb2Te_gen_9676_relaxed__1_relaxed.cif,0.56853354,-1.5489723575804393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Bi3Sb2Te_gen_9676_relaxed__1_relaxed.cif,-0.65692806,Pr6Bi3Sb2Te_gen_9676_relaxed__1,5.333333333333333,2.211083193570267
CrystalLLM-no-sg,formula_SbPt5_gen_8477_relaxed__1_relaxed.cif,-0.0016924217,-8.947040771695366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbPt5_gen_8477_relaxed__1_relaxed.cif,-0.18522662,SbPt5_gen_8477_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_RbTlO2_gen_9157_relaxed__1_relaxed.cif,0.99652565,-1.2178528244907312e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTlO2_gen_9157_relaxed__1_relaxed.cif,-1.2781302,RbTlO2_gen_9157_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_Rb3AsAu2_gen_6351_relaxed__1_relaxed.cif,-0.0015645027,-3.5042388151705395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3AsAu2_gen_6351_relaxed__1_relaxed.cif,-0.38736844,Rb3AsAu2_gen_6351_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_Rb3Bi2O5_gen_8894_relaxed__1_relaxed.cif,0.99902725,-1.858608088049973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Bi2O5_gen_8894_relaxed__1_relaxed.cif,-1.6532509,Rb3Bi2O5_gen_8894_relaxed__1,1.7,0.7810249675906655
CrystalLLM-no-sg,formula_RbMgSi5HO12_gen_78_relaxed__1_relaxed.cif,1.0005707,-0.6449980105075113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMgSi5HO12_gen_78_relaxed__1_relaxed.cif,-2.688947,RbMgSi5HO12_gen_78_relaxed__1,2.2,1.2083045973594573
CrystalLLM-no-sg,formula_Pr5(HgIr)2_gen_11117_relaxed__1_relaxed.cif,-0.000112727284,-1.7150042912314398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5(HgIr)2_gen_11117_relaxed__1_relaxed.cif,-0.19893102,Pr5(HgIr)2_gen_11117_relaxed__1,2.6666666666666665,0.816496580927726
CrystalLLM-no-sg,formula_RbFeO2_gen_4277_relaxed__1_relaxed.cif,0.99493,-1.400742206470294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbFeO2_gen_4277_relaxed__1_relaxed.cif,-1.5519664,RbFeO2_gen_4277_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_RbLiTiS3_gen_5454_relaxed__1_relaxed.cif,0.99989676,-4.888547898835288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiTiS3_gen_5454_relaxed__1_relaxed.cif,-1.5851725,RbLiTiS3_gen_5454_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Sc3Pt_gen_5979_relaxed__1_relaxed.cif,-0.00086921453,-3.684206111184384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3Pt_gen_5979_relaxed__1_relaxed.cif,-0.6964433,Sc3Pt_gen_5979_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb10Au3O_gen_2395_relaxed__1_relaxed.cif,0.99814963,4.579462190933645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb10Au3O_gen_2395_relaxed__1_relaxed.cif,-1.1369363,Rb10Au3O_gen_2395_relaxed__1,2.210526315789474,1.280581585325941
CrystalLLM-no-sg,formula_RbEu5_gen_1978_relaxed__1_relaxed.cif,-0.0005675219,-0.871077702232553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbEu5_gen_1978_relaxed__1_relaxed.cif,-0.35313267,RbEu5_gen_1978_relaxed__1,2.5,0.8660254037844386
CrystalLLM-no-sg,formula_Pr3Nd2Sm6In_gen_605_relaxed__1_relaxed.cif,0.00022659823,-1.1830958494039043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Nd2Sm6In_gen_605_relaxed__1_relaxed.cif,-0.21488172,Pr3Nd2Sm6In_gen_605_relaxed__1,7.666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_Pr4PdAu3_gen_10015_relaxed__1_relaxed.cif,-0.0007891953,-0.1233047606940321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4PdAu3_gen_10015_relaxed__1_relaxed.cif,-0.7699344,Pr4PdAu3_gen_10015_relaxed__1,5.555555555555555,2.586765939293959
CrystalLLM-no-sg,formula_RbErPt2_gen_6683_relaxed__1_relaxed.cif,-0.0010493025,-0.6051767406947551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbErPt2_gen_6683_relaxed__1_relaxed.cif,-0.7762219,RbErPt2_gen_6683_relaxed__1,7.5,2.8722813232690143
CrystalLLM-no-sg,formula_RbErS2_gen_8260_relaxed__1_relaxed.cif,0.9973136,-4.146656033791455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbErS2_gen_8260_relaxed__1_relaxed.cif,-1.9216472,RbErS2_gen_8260_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrErHg6_gen_5895_relaxed__1_relaxed.cif,-0.001820676,-1.2512447769312385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrErHg6_gen_5895_relaxed__1_relaxed.cif,-0.35809943,PrErHg6_gen_5895_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb4Bi3Br13_gen_3959_relaxed__1_relaxed.cif,0.9979634,-0.1088410484313023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Bi3Br13_gen_3959_relaxed__1_relaxed.cif,-1.56273,Rb4Bi3Br13_gen_3959_relaxed__1,2.4,1.6248076809271923
CrystalLLM-no-sg,formula_PrScTlAg_gen_6730_relaxed__1_relaxed.cif,-0.0013817325,-2.555188657699913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrScTlAg_gen_6730_relaxed__1_relaxed.cif,0.3162526,PrScTlAg_gen_6730_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_RbMn2O3_gen_11985_relaxed__1_relaxed.cif,0.00010519102,-7.031474605612255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMn2O3_gen_11985_relaxed__1_relaxed.cif,-1.7547525,RbMn2O3_gen_11985_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_RbBaCa3Cl8_gen_601_relaxed__1_relaxed.cif,0.9992417,-0.8823321874538614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbBaCa3Cl8_gen_601_relaxed__1_relaxed.cif,-2.6102858,RbBaCa3Cl8_gen_601_relaxed__1,3.142857142857143,1.4568627181693672
CrystalLLM-no-sg,formula_Pr3Nd11(ScIn)2_gen_11188_relaxed__1_relaxed.cif,0.00053789467,-1.2559796525958282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Nd11(ScIn)2_gen_11188_relaxed__1_relaxed.cif,-0.42586464,Pr3Nd11(ScIn)2_gen_11188_relaxed__1,6.75,2.384848003542364
CrystalLLM-no-sg,formula_Rb2MgZn3F14_gen_7933_relaxed__1_relaxed.cif,1.0008091,-8.618471295739113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2MgZn3F14_gen_7933_relaxed__1_relaxed.cif,-2.8934717,Rb2MgZn3F14_gen_7933_relaxed__1,4.117647058823529,1.9668533526235867
CrystalLLM-no-sg,formula_Sc2TaNb_gen_4208_relaxed__1_relaxed.cif,0.00097290426,-1.1003571988728005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2TaNb_gen_4208_relaxed__1_relaxed.cif,0.11522135,Sc2TaNb_gen_4208_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_PtSe3F4_gen_2159_relaxed__1_relaxed.cif,0.9968052,-6.799265385700749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PtSe3F4_gen_2159_relaxed__1_relaxed.cif,-1.340664,PtSe3F4_gen_2159_relaxed__1,1.5,1.0
CrystalLLM-no-sg,formula_Rb2TbErO4_gen_6884_relaxed__1_relaxed.cif,0.0012018979,-5.945973629384578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TbErO4_gen_6884_relaxed__1_relaxed.cif,-3.0519476,Rb2TbErO4_gen_6884_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_Rb2Sn2HgS6_gen_2048_relaxed__1_relaxed.cif,0.99899065,-2.191932304934617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Sn2HgS6_gen_2048_relaxed__1_relaxed.cif,-1.0447124,Rb2Sn2HgS6_gen_2048_relaxed__1,3.4545454545454546,3.2853292726532093
CrystalLLM-no-sg,formula_PrNdGa3_gen_1078_relaxed__1_relaxed.cif,-0.00010931119,-1.858921985917661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdGa3_gen_1078_relaxed__1_relaxed.cif,-0.6263676,PrNdGa3_gen_1078_relaxed__1,5.2,3.4292856398964497
CrystalLLM-no-sg,formula_PrSmAlSn_gen_143_relaxed__1_relaxed.cif,0.0007785931,-3.0555739048613555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmAlSn_gen_143_relaxed__1_relaxed.cif,0.32275057,PrSmAlSn_gen_143_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_RbLiMnTe2_gen_100_relaxed__1_relaxed.cif,0.0025811344,-0.1855109909723153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiMnTe2_gen_100_relaxed__1_relaxed.cif,-0.832041,RbLiMnTe2_gen_100_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Pr3MgCu8_gen_9385_relaxed__1_relaxed.cif,-0.001172211,-2.156003735360131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3MgCu8_gen_9385_relaxed__1_relaxed.cif,-0.13000837,Pr3MgCu8_gen_9385_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-no-sg,formula_Rb5NaCd2F12_gen_2063_relaxed__1_relaxed.cif,1.0015824,-3.2818492581599843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb5NaCd2F12_gen_2063_relaxed__1_relaxed.cif,-2.7737613,Rb5NaCd2F12_gen_2063_relaxed__1,3.7333333333333334,2.6948510575210314
CrystalLLM-no-sg,formula_RbCuTeBr7_gen_8000_relaxed__1_relaxed.cif,0.9966984,-1.7389474269407683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCuTeBr7_gen_8000_relaxed__1_relaxed.cif,-0.7067174,RbCuTeBr7_gen_8000_relaxed__1,2.25,1.713913650100261
CrystalLLM-no-sg,formula_Rb3Li2MnF9_gen_11100_relaxed__1_relaxed.cif,0.017612716,-5.794569364878396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Li2MnF9_gen_11100_relaxed__1_relaxed.cif,-2.0469742,Rb3Li2MnF9_gen_11100_relaxed__1,3.7142857142857144,4.919764387920732
CrystalLLM-no-sg,formula_Pr5CdCu_gen_260_relaxed__1_relaxed.cif,-0.0001521334,-0.982069114178374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5CdCu_gen_260_relaxed__1_relaxed.cif,-0.019455776,Pr5CdCu_gen_260_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-no-sg,formula_Sc(CoIr)2_gen_8626_relaxed__1_relaxed.cif,-0.00071392953,-0.9995263071372968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc(CoIr)2_gen_8626_relaxed__1_relaxed.cif,-0.37400383,Sc(CoIr)2_gen_8626_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_RePt2_gen_3098_relaxed__1_relaxed.cif,-0.000980936,-4.43857847032134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RePt2_gen_3098_relaxed__1_relaxed.cif,0.063614845,RePt2_gen_3098_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Rb2SmFe(PO5)2_gen_11939_relaxed__1_relaxed.cif,0.9986439,-2.1948056563439846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2SmFe(PO5)2_gen_11939_relaxed__1_relaxed.cif,-2.1901846,Rb2SmFe(PO5)2_gen_11939_relaxed__1,2.5,2.207940216581962
CrystalLLM-no-sg,formula_Pr3NdSi2_gen_10893_relaxed__1_relaxed.cif,0.00014391541,-7.262868896795476e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3NdSi2_gen_10893_relaxed__1_relaxed.cif,-0.5962314,Pr3NdSi2_gen_10893_relaxed__1,3.6,2.244994432064365
CrystalLLM-no-sg,formula_RbSb2Au3_gen_2781_relaxed__1_relaxed.cif,-0.0018317774,-1.144059703294881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSb2Au3_gen_2781_relaxed__1_relaxed.cif,-0.34554633,RbSb2Au3_gen_2781_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-no-sg,formula_ReNi2Ir_gen_7304_relaxed__1_relaxed.cif,-0.001074981,-7.876650168634232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReNi2Ir_gen_7304_relaxed__1_relaxed.cif,-0.087805174,ReNi2Ir_gen_7304_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_RbPBrCl6_gen_2416_relaxed__1_relaxed.cif,0.9993472,-0.835740757087162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbPBrCl6_gen_2416_relaxed__1_relaxed.cif,-0.9763291,RbPBrCl6_gen_2416_relaxed__1,1.75,1.6393596310755
CrystalLLM-no-sg,formula_Pr3Cu2Ag2S7_gen_4440_relaxed__1_relaxed.cif,0.0058611706,-0.2292980756285532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Cu2Ag2S7_gen_4440_relaxed__1_relaxed.cif,-1.3709916,Pr3Cu2Ag2S7_gen_4440_relaxed__1,3.7142857142857144,2.4327694808466287
CrystalLLM-no-sg,formula_Pr3Dy4Ho_gen_11425_relaxed__1_relaxed.cif,-0.0008934811,-0.5616358967206734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Dy4Ho_gen_11425_relaxed__1_relaxed.cif,0.011353776,Pr3Dy4Ho_gen_11425_relaxed__1,11.0,1.0
CrystalLLM-no-sg,formula_PrDy(Cu2Pd)2_gen_4741_relaxed__1_relaxed.cif,-0.00018737838,-2.014689793401317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy(Cu2Pd)2_gen_4741_relaxed__1_relaxed.cif,-0.4344108,PrDy(Cu2Pd)2_gen_4741_relaxed__1,6.25,1.0897247358851685
CrystalLLM-no-sg,formula_Sc2HgRuC_gen_930_relaxed__1_relaxed.cif,0.00039250404,-3.1211138832322534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2HgRuC_gen_930_relaxed__1_relaxed.cif,0.16314733,Sc2HgRuC_gen_930_relaxed__1,2.6,1.3564659966250538
CrystalLLM-no-sg,formula_SbPbF4_gen_11768_relaxed__1_relaxed.cif,0.9965552,-5.133671641315169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbPbF4_gen_11768_relaxed__1_relaxed.cif,-2.595953,SbPbF4_gen_11768_relaxed__1,3.3333333333333335,2.6874192494328497
CrystalLLM-no-sg,formula_SbSe_gen_4398_relaxed__1_relaxed.cif,0.99775624,-2.924088823289324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbSe_gen_4398_relaxed__1_relaxed.cif,-0.48399684,SbSe_gen_4398_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Rb2MnSnTe4_gen_5262_relaxed__1_relaxed.cif,0.0010426715,-0.8292306718479339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2MnSnTe4_gen_5262_relaxed__1_relaxed.cif,-0.7080655,Rb2MnSnTe4_gen_5262_relaxed__1,3.375,2.496873044429772
CrystalLLM-no-sg,formula_Rb3FeO4_gen_3290_relaxed__1_relaxed.cif,-0.0027278438,-10.93080948086546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3FeO4_gen_3290_relaxed__1_relaxed.cif,-0.70943105,Rb3FeO4_gen_3290_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr4Pt(RhO4)3_gen_93_relaxed__1_relaxed.cif,0.9997817,-1.688553842335478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Pt(RhO4)3_gen_93_relaxed__1_relaxed.cif,-2.3941932,Pr4Pt(RhO4)3_gen_93_relaxed__1,3.2,1.98997487421324
CrystalLLM-no-sg,formula_PrDy4Sc_gen_8043_relaxed__1_relaxed.cif,-0.0015175827,-1.0667695509675494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy4Sc_gen_8043_relaxed__1_relaxed.cif,0.0094693005,PrDy4Sc_gen_8043_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb2CO4_gen_8789_relaxed__1_relaxed.cif,-0.0012121983,-3.467998565418343e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CO4_gen_8789_relaxed__1_relaxed.cif,-0.8133131,Rb2CO4_gen_8789_relaxed__1,2.857142857142857,1.355261854357877
CrystalLLM-no-sg,formula_Rb3HfI6_gen_8614_relaxed__1_relaxed.cif,0.995767,-0.889461771023424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3HfI6_gen_8614_relaxed__1_relaxed.cif,-1.3506763,Rb3HfI6_gen_8614_relaxed__1,2.4,1.9595917942265424
CrystalLLM-no-sg,formula_Pr5GaCu2_gen_7528_relaxed__1_relaxed.cif,-0.0013354346,-1.1608045609202862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5GaCu2_gen_7528_relaxed__1_relaxed.cif,-0.16820897,Pr5GaCu2_gen_7528_relaxed__1,6.5,2.179449471770337
CrystalLLM-no-sg,formula_Pr3Nd4TmS8_gen_3134_relaxed__1_relaxed.cif,-0.00015114993,-5.8404818120672814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Nd4TmS8_gen_3134_relaxed__1_relaxed.cif,-2.2066324,Pr3Nd4TmS8_gen_3134_relaxed__1,5.25,1.8200274723201295
CrystalLLM-no-sg,formula_Pr8H3C4O_gen_7062_relaxed__1_relaxed.cif,-0.00035522133,-42.246568340029455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8H3C4O_gen_7062_relaxed__1_relaxed.cif,-1.5094092,Pr8H3C4O_gen_7062_relaxed__1,2.9523809523809526,2.23556087510581
CrystalLLM-no-sg,formula_Pr4Ga3Sn_gen_9347_relaxed__1_relaxed.cif,0.00016724318,-0.1161340675489698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Ga3Sn_gen_9347_relaxed__1_relaxed.cif,-0.6526658,Pr4Ga3Sn_gen_9347_relaxed__1,4.714285714285714,1.9059520091609048
CrystalLLM-no-sg,formula_PrNdCo_gen_8116_relaxed__1_relaxed.cif,-0.00064016134,-0.2241586873668217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdCo_gen_8116_relaxed__1_relaxed.cif,-0.0007355213,PrNdCo_gen_8116_relaxed__1,4.333333333333333,1.9720265943665387
CrystalLLM-no-sg,formula_Rb2PdIBr6_gen_11536_relaxed__1_relaxed.cif,0.99370146,-0.2936559957158903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2PdIBr6_gen_11536_relaxed__1_relaxed.cif,-0.9479747,Rb2PdIBr6_gen_11536_relaxed__1,1.8181818181818181,1.113404428537808
CrystalLLM-no-sg,formula_Sc2PbI2_gen_9784_relaxed__1_relaxed.cif,-0.0012698472,-1.1335146791229989e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2PbI2_gen_9784_relaxed__1_relaxed.cif,-1.0441025,Sc2PbI2_gen_9784_relaxed__1,4.8,1.469693845669907
CrystalLLM-no-sg,formula_Pt2PbAu_gen_8458_relaxed__1_relaxed.cif,0.001020547,-0.7023287397448713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt2PbAu_gen_8458_relaxed__1_relaxed.cif,0.004804015,Pt2PbAu_gen_8458_relaxed__1,10.0,0.0
CrystalLLM-no-sg,formula_ReO5_gen_2747_relaxed__1_relaxed.cif,-0.00034647435,-10.717669020924314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReO5_gen_2747_relaxed__1_relaxed.cif,0.23610082,ReO5_gen_2747_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Rb2CeAg(MoO5)2_gen_7161_relaxed__1_relaxed.cif,0.998667,-0.1573426685696571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CeAg(MoO5)2_gen_7161_relaxed__1_relaxed.cif,-1.6562569,Rb2CeAg(MoO5)2_gen_7161_relaxed__1,2.0,1.6666666666666667
CrystalLLM-no-sg,formula_Pr3Mg2Tl3_gen_3313_relaxed__1_relaxed.cif,-0.00034139305,-7.79288172242867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Mg2Tl3_gen_3313_relaxed__1_relaxed.cif,-0.32502097,Pr3Mg2Tl3_gen_3313_relaxed__1,5.25,3.6996621467371855
CrystalLLM-no-sg,formula_Pr4SmDy5Er2_gen_3368_relaxed__1_relaxed.cif,-0.00094537437,-1.949594034580324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4SmDy5Er2_gen_3368_relaxed__1_relaxed.cif,0.045161456,Pr4SmDy5Er2_gen_3368_relaxed__1,6.363636363636363,2.307014098263549
CrystalLLM-no-sg,formula_Pr8BP3Cl4_gen_7203_relaxed__1_relaxed.cif,0.0003722161,-4.383389916255107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8BP3Cl4_gen_7203_relaxed__1_relaxed.cif,-1.6433437,Pr8BP3Cl4_gen_7203_relaxed__1,4.5,1.118033988749895
CrystalLLM-no-sg,formula_RbAsSe2_gen_11185_relaxed__1_relaxed.cif,0.99994016,-1.8840699443015343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbAsSe2_gen_11185_relaxed__1_relaxed.cif,-0.6829784,RbAsSe2_gen_11185_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_Pr4Cl3O5_gen_7353_relaxed__1_relaxed.cif,-0.002381511,-0.8766738097658131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Cl3O5_gen_7353_relaxed__1_relaxed.cif,-3.1049018,Pr4Cl3O5_gen_7353_relaxed__1,3.1666666666666665,1.9930434571835667
CrystalLLM-no-sg,formula_Rb3Tl5Au2_gen_8076_relaxed__1_relaxed.cif,-0.00084123015,-1.4830720038573617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Tl5Au2_gen_8076_relaxed__1_relaxed.cif,-0.026936024,Rb3Tl5Au2_gen_8076_relaxed__1,3.0,1.61245154965971
CrystalLLM-no-sg,formula_PrSm2Cu_gen_2624_relaxed__1_relaxed.cif,-0.00032587722,-3.370455962111796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm2Cu_gen_2624_relaxed__1_relaxed.cif,0.544744,PrSm2Cu_gen_2624_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-no-sg,formula_RbLiTe2_gen_1508_relaxed__1_relaxed.cif,-0.002050653,-3.4832033679984407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiTe2_gen_1508_relaxed__1_relaxed.cif,-0.6173924,RbLiTe2_gen_1508_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Rb3Hg2Au3_gen_7790_relaxed__1_relaxed.cif,-0.0005575493,-0.5102348948717298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Hg2Au3_gen_7790_relaxed__1_relaxed.cif,-0.24863787,Rb3Hg2Au3_gen_7790_relaxed__1,4.0,3.5050983275386565
CrystalLLM-no-sg,formula_PrHCl4_gen_131_relaxed__1_relaxed.cif,1.0016093,-0.8048277601887246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHCl4_gen_131_relaxed__1_relaxed.cif,-2.033981,PrHCl4_gen_131_relaxed__1,2.2,1.9390719429665315
CrystalLLM-no-sg,formula_Rb2MnSnF6_gen_2161_relaxed__1_relaxed.cif,0.99654603,-12.700494703254956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2MnSnF6_gen_2161_relaxed__1_relaxed.cif,-2.9082665,Rb2MnSnF6_gen_2161_relaxed__1,4.0,2.614064523559687
CrystalLLM-no-sg,formula_PrY3Te2_gen_4863_relaxed__1_relaxed.cif,-0.0007366352,-8.577530709757491e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY3Te2_gen_4863_relaxed__1_relaxed.cif,-1.0380406,PrY3Te2_gen_4863_relaxed__1,6.0,3.0
CrystalLLM-no-sg,formula_PrErCuAg_gen_1584_relaxed__1_relaxed.cif,-0.0005432591,-6.080539100647604e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrErCuAg_gen_1584_relaxed__1_relaxed.cif,-0.23091882,PrErCuAg_gen_1584_relaxed__1,8.5,0.8660254037844386
CrystalLLM-no-sg,formula_RbTmCuI6_gen_7036_relaxed__1_relaxed.cif,0.0010664463,-3.5235154131102178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTmCuI6_gen_7036_relaxed__1_relaxed.cif,-1.0440075,RbTmCuI6_gen_7036_relaxed__1,4.888888888888889,1.1967032904743342
CrystalLLM-no-sg,formula_Sc10TlP2_gen_10766_relaxed__1_relaxed.cif,-0.0018079355,-2.799631989272997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc10TlP2_gen_10766_relaxed__1_relaxed.cif,-0.7198143,Sc10TlP2_gen_10766_relaxed__1,5.090909090909091,1.8317674254190803
CrystalLLM-no-sg,formula_Pt5Rh4_gen_9129_relaxed__1_relaxed.cif,-0.00089534,-1.004675284905932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt5Rh4_gen_9129_relaxed__1_relaxed.cif,0.1543763,Pt5Rh4_gen_9129_relaxed__1,7.5,0.7071067811865476
CrystalLLM-no-sg,formula_PrY2Cu_gen_2691_relaxed__1_relaxed.cif,-0.0001701191,-0.0160977907311567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY2Cu_gen_2691_relaxed__1_relaxed.cif,-0.10389272,PrY2Cu_gen_2691_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_RbI_gen_10892_relaxed__1_relaxed.cif,0.9976665,3.5870381885071253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbI_gen_10892_relaxed__1_relaxed.cif,-1.5986129,RbI_gen_10892_relaxed__1,4.8,0.7483314773547882
CrystalLLM-no-sg,formula_PrGaGeRu2_gen_1330_relaxed__1_relaxed.cif,-0.0014843717,-1.5845565645051465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrGaGeRu2_gen_1330_relaxed__1_relaxed.cif,-0.29826492,PrGaGeRu2_gen_1330_relaxed__1,9.142857142857142,1.8070158058105024
CrystalLLM-no-sg,formula_SbTe(IrSe)2_gen_10868_relaxed__1_relaxed.cif,1.0009489,-0.8840962130870293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbTe(IrSe)2_gen_10868_relaxed__1_relaxed.cif,-0.676919,SbTe(IrSe)2_gen_10868_relaxed__1,4.6,1.624807680927192
CrystalLLM-no-sg,formula_PrYC_gen_2973_relaxed__1_relaxed.cif,-0.0010382645,-3.339599145936477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYC_gen_2973_relaxed__1_relaxed.cif,-0.20396008,PrYC_gen_2973_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_PrHoEr_gen_5484_relaxed__1_relaxed.cif,-0.0011101067,-1.4509272922195318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHoEr_gen_5484_relaxed__1_relaxed.cif,0.02124606,PrHoEr_gen_5484_relaxed__1,9.0,1.4142135623730951
CrystalLLM-no-sg,formula_Rb3Zn(Cd2Ag)2_gen_2412_relaxed__1_relaxed.cif,-0.0010547489,-0.3709288426785079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Zn(Cd2Ag)2_gen_2412_relaxed__1_relaxed.cif,-0.06963012,Rb3Zn(Cd2Ag)2_gen_2412_relaxed__1,3.375,1.4947825928876748
CrystalLLM-no-sg,formula_PrGa(NiGe)2_gen_7490_relaxed__1_relaxed.cif,-0.0002797097,-3.740960890434385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrGa(NiGe)2_gen_7490_relaxed__1_relaxed.cif,-0.47256705,PrGa(NiGe)2_gen_7490_relaxed__1,4.333333333333333,1.2472191289246473
CrystalLLM-no-sg,formula_PtPbAu2_gen_7017_relaxed__1_relaxed.cif,0.0004166253,-0.8308521574561285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PtPbAu2_gen_7017_relaxed__1_relaxed.cif,-0.022701964,PtPbAu2_gen_7017_relaxed__1,9.0,0.7071067811865476
CrystalLLM-no-sg,formula_PrEr(GaCu)2_gen_5598_relaxed__1_relaxed.cif,-0.0012793317,-3.363477468408729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrEr(GaCu)2_gen_5598_relaxed__1_relaxed.cif,0.78231084,PrEr(GaCu)2_gen_5598_relaxed__1,3.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_Pr3Ho4Tm5_gen_10560_relaxed__1_relaxed.cif,-0.00053944066,-2.295397202210822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Ho4Tm5_gen_10560_relaxed__1_relaxed.cif,0.23107976,Pr3Ho4Tm5_gen_10560_relaxed__1,6.166666666666667,2.153807997220014
CrystalLLM-no-sg,formula_Rb3Y3TiS8_gen_8188_relaxed__1_relaxed.cif,0.00010257587,-8.830070103074627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Y3TiS8_gen_8188_relaxed__1_relaxed.cif,-1.083394,Rb3Y3TiS8_gen_8188_relaxed__1,4.173913043478261,2.3526520449510753
CrystalLLM-no-sg,formula_PrTmHg5_gen_1564_relaxed__1_relaxed.cif,-0.0016535483,-0.5294775645511566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTmHg5_gen_1564_relaxed__1_relaxed.cif,-0.40730911,PrTmHg5_gen_1564_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_SbH3_gen_6283_relaxed__1_relaxed.cif,0.99848914,-3.18041221194828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbH3_gen_6283_relaxed__1_relaxed.cif,-0.05160831,SbH3_gen_6283_relaxed__1,1.0,0.0
CrystalLLM-no-sg,formula_PrDy2Sn3Pb4_gen_8916_relaxed__1_relaxed.cif,-0.0002927296,-0.6563974598552583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy2Sn3Pb4_gen_8916_relaxed__1_relaxed.cif,-0.28072584,PrDy2Sn3Pb4_gen_8916_relaxed__1,4.909090909090909,2.678349065937498
CrystalLLM-no-sg,formula_Sc3Co2Hg_gen_2234_relaxed__1_relaxed.cif,-0.0010638386,-1.9333370455951928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3Co2Hg_gen_2234_relaxed__1_relaxed.cif,-0.38355702,Sc3Co2Hg_gen_2234_relaxed__1,4.833333333333333,0.8975274678557507
CrystalLLM-no-sg,formula_Rb3Er2ScO6_gen_3143_relaxed__1_relaxed.cif,0.99883235,-1.7459580720438868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Er2ScO6_gen_3143_relaxed__1_relaxed.cif,-2.6381092,Rb3Er2ScO6_gen_3143_relaxed__1,4.166666666666667,2.9674156357941426
CrystalLLM-no-sg,formula_Rb5Mg2F11_gen_9754_relaxed__1_relaxed.cif,-0.00023673102,-6.984385967246056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb5Mg2F11_gen_9754_relaxed__1_relaxed.cif,-2.1712642,Rb5Mg2F11_gen_9754_relaxed__1,3.7777777777777777,1.511274500970605
CrystalLLM-no-sg,formula_Pr4NdTm8Tl3_gen_10220_relaxed__1_relaxed.cif,-0.0005976558,-1.710664615517145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4NdTm8Tl3_gen_10220_relaxed__1_relaxed.cif,0.016784295,Pr4NdTm8Tl3_gen_10220_relaxed__1,6.3076923076923075,2.642394467279641
CrystalLLM-no-sg,formula_Pr8CdIn2_gen_4901_relaxed__1_relaxed.cif,-0.00080282986,-5.146805300156366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8CdIn2_gen_4901_relaxed__1_relaxed.cif,-0.2886531,Pr8CdIn2_gen_4901_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Sc3Pt5_gen_10550_relaxed__1_relaxed.cif,-0.0006627962,-0.8806170511765752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3Pt5_gen_10550_relaxed__1_relaxed.cif,-1.1621885,Sc3Pt5_gen_10550_relaxed__1,10.0,1.7320508075688772
CrystalLLM-no-sg,formula_Rb3Tb(ErTe3)2_gen_11556_relaxed__1_relaxed.cif,7.583946e-05,-2.0711337094073423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Tb(ErTe3)2_gen_11556_relaxed__1_relaxed.cif,-0.85390174,Rb3Tb(ErTe3)2_gen_11556_relaxed__1,3.3333333333333335,2.8674417556808756
CrystalLLM-no-sg,formula_Re2Ir_gen_8290_relaxed__1_relaxed.cif,-0.0015832856,-8.248355940800702e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Re2Ir_gen_8290_relaxed__1_relaxed.cif,-0.14772211,Re2Ir_gen_8290_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Rb2Nb(CoS3)2_gen_4358_relaxed__1_relaxed.cif,0.9992398,-0.4125221247248672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Nb(CoS3)2_gen_4358_relaxed__1_relaxed.cif,-1.2333002,Rb2Nb(CoS3)2_gen_4358_relaxed__1,3.090909090909091,2.7453943400984544
CrystalLLM-no-sg,formula_PrN_gen_1212_relaxed__1_relaxed.cif,-0.0017812438,-5.797919302497502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrN_gen_1212_relaxed__1_relaxed.cif,-0.6786574,PrN_gen_1212_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_RbMgCrTe3_gen_9008_relaxed__1_relaxed.cif,0.9985877,-0.5059227471492689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMgCrTe3_gen_9008_relaxed__1_relaxed.cif,-0.7741704,RbMgCrTe3_gen_9008_relaxed__1,5.2,2.4
CrystalLLM-no-sg,formula_Pr4InIr_gen_3080_relaxed__1_relaxed.cif,0.00020586327,-0.8624298978594473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4InIr_gen_3080_relaxed__1_relaxed.cif,-0.37239748,Pr4InIr_gen_3080_relaxed__1,6.0,2.8284271247461903
CrystalLLM-no-sg,formula_Ru3Br8_gen_4141_relaxed__1_relaxed.cif,0.0067348965,-1.3387353522948402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Ru3Br8_gen_4141_relaxed__1_relaxed.cif,-0.36043096,Ru3Br8_gen_4141_relaxed__1,1.2,0.4
CrystalLLM-no-sg,formula_PrNd7Ga4_gen_10650_relaxed__1_relaxed.cif,-0.00030092523,-1.761898122978014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd7Ga4_gen_10650_relaxed__1_relaxed.cif,-0.5213286,PrNd7Ga4_gen_10650_relaxed__1,5.090909090909091,2.6783490659374976
CrystalLLM-no-sg,formula_PrTm2Tl_gen_7061_relaxed__1_relaxed.cif,-0.0011218674,-1.98435929616148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTm2Tl_gen_7061_relaxed__1_relaxed.cif,1.1002614,PrTm2Tl_gen_7061_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_Rb2PbF6_gen_6382_relaxed__1_relaxed.cif,1.001774,-1.728927912005083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2PbF6_gen_6382_relaxed__1_relaxed.cif,-2.686578,Rb2PbF6_gen_6382_relaxed__1,4.0,4.546060565661952
CrystalLLM-no-sg,formula_Pr8Bi2Ru_gen_9093_relaxed__1_relaxed.cif,-0.0009797812,-0.5903458069641003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Bi2Ru_gen_9093_relaxed__1_relaxed.cif,-0.4206587,Pr8Bi2Ru_gen_9093_relaxed__1,4.181818181818182,2.854603357837742
CrystalLLM-no-sg,formula_PrP7_gen_9891_relaxed__1_relaxed.cif,-0.0013970956,-4.361635028537749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrP7_gen_9891_relaxed__1_relaxed.cif,0.23061231,PrP7_gen_9891_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-no-sg,formula_Rb12HgO3_gen_2184_relaxed__1_relaxed.cif,0.0045263954,-15.369465944865984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb12HgO3_gen_2184_relaxed__1_relaxed.cif,-0.64692384,Rb12HgO3_gen_2184_relaxed__1,2.4285714285714284,1.3997084244475304
CrystalLLM-no-sg,formula_Pr3Y(ErTe3)2_gen_7433_relaxed__1_relaxed.cif,0.0016542189,-0.9256129663295596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Y(ErTe3)2_gen_7433_relaxed__1_relaxed.cif,-1.5641992,Pr3Y(ErTe3)2_gen_7433_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SbRh2O7_gen_2497_relaxed__1_relaxed.cif,-0.0010842308,-12.513600735819294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbRh2O7_gen_2497_relaxed__1_relaxed.cif,-0.8508166,SbRh2O7_gen_2497_relaxed__1,3.5,1.5545631755148024
CrystalLLM-no-sg,formula_Rb2I3Br4_gen_8613_relaxed__1_relaxed.cif,0.9976486,-0.2986404671931074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2I3Br4_gen_8613_relaxed__1_relaxed.cif,-0.33860165,Rb2I3Br4_gen_8613_relaxed__1,2.75,1.920286436967152
CrystalLLM-no-sg,formula_RbSnBi_gen_572_relaxed__1_relaxed.cif,1.7847866e-05,-0.6757509793607499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSnBi_gen_572_relaxed__1_relaxed.cif,-0.23325865,RbSnBi_gen_572_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Rb2Ca2PdO6_gen_417_relaxed__1_relaxed.cif,0.0022793263,-4.727990328523852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Ca2PdO6_gen_417_relaxed__1_relaxed.cif,-1.2433597,Rb2Ca2PdO6_gen_417_relaxed__1,2.909090909090909,3.1175323999058637
CrystalLLM-no-sg,formula_Re2BrO8_gen_5489_relaxed__1_relaxed.cif,0.9977442,-2.7828105972640564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Re2BrO8_gen_5489_relaxed__1_relaxed.cif,-1.8380861,Re2BrO8_gen_5489_relaxed__1,2.0,1.7056057308448835
CrystalLLM-no-sg,formula_RbLiBiF6_gen_6677_relaxed__1_relaxed.cif,1.0017663,-3.3896541282969808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiBiF6_gen_6677_relaxed__1_relaxed.cif,-2.7500453,RbLiBiF6_gen_6677_relaxed__1,3.2222222222222223,1.9876159799998132
CrystalLLM-no-sg,formula_RbTl3(SiTe4)2_gen_11384_relaxed__1_relaxed.cif,0.99931383,-0.6816891765141716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl3(SiTe4)2_gen_11384_relaxed__1_relaxed.cif,-0.62518305,RbTl3(SiTe4)2_gen_11384_relaxed__1,2.4285714285714284,1.8405855323893034
CrystalLLM-no-sg,formula_Sc2Tl_gen_1489_relaxed__1_relaxed.cif,-0.00084819645,-1.050956564171467e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Tl_gen_1489_relaxed__1_relaxed.cif,-0.27076426,Sc2Tl_gen_1489_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_RbMnAlS3_gen_10102_relaxed__1_relaxed.cif,0.3149184,-1.6538711408527664e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMnAlS3_gen_10102_relaxed__1_relaxed.cif,-1.2057164,RbMnAlS3_gen_10102_relaxed__1,4.7272727272727275,2.0041279713680553
CrystalLLM-no-sg,formula_Rb5Tl(VS4)2_gen_8416_relaxed__1_relaxed.cif,0.9944936,-3.115551260610251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb5Tl(VS4)2_gen_8416_relaxed__1_relaxed.cif,-1.0602686,Rb5Tl(VS4)2_gen_8416_relaxed__1,2.2666666666666666,1.9821424996424677
CrystalLLM-no-sg,formula_Pr7Er2Tm7_gen_9704_relaxed__1_relaxed.cif,-0.00062655285,-2.209604472725098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr7Er2Tm7_gen_9704_relaxed__1_relaxed.cif,0.22530225,Pr7Er2Tm7_gen_9704_relaxed__1,3.2,2.6633312473917576
CrystalLLM-no-sg,formula_Sc(SiRu)2_gen_1346_relaxed__1_relaxed.cif,-0.0011939108,-1.627294159312394e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc(SiRu)2_gen_1346_relaxed__1_relaxed.cif,-0.8486326,Sc(SiRu)2_gen_1346_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Sc3OsPd2_gen_9122_relaxed__1_relaxed.cif,-6.8210065e-05,-2.039376900927062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3OsPd2_gen_9122_relaxed__1_relaxed.cif,-0.768458,Sc3OsPd2_gen_9122_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrMg2(BPt5)2_gen_4047_relaxed__1_relaxed.cif,-0.0009111203,-4.508443076794967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrMg2(BPt5)2_gen_4047_relaxed__1_relaxed.cif,-0.58661145,PrMg2(BPt5)2_gen_4047_relaxed__1,3.857142857142857,3.6027200608338545
CrystalLLM-no-sg,formula_Rb3La3PtO8_gen_3839_relaxed__1_relaxed.cif,-0.00036536902,-11.183393565356267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3La3PtO8_gen_3839_relaxed__1_relaxed.cif,-1.7567102,Rb3La3PtO8_gen_3839_relaxed__1,2.933333333333333,1.18133634311129
CrystalLLM-no-sg,formula_PrCd3_gen_556_relaxed__1_relaxed.cif,-0.0018803142,-0.0212634528164834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrCd3_gen_556_relaxed__1_relaxed.cif,-0.31926852,PrCd3_gen_556_relaxed__1,10.5,0.8660254037844386
CrystalLLM-no-sg,formula_RbCdTeSe3_gen_7797_relaxed__1_relaxed.cif,0.998731,-1.2111352502272268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCdTeSe3_gen_7797_relaxed__1_relaxed.cif,-0.7621881,RbCdTeSe3_gen_7797_relaxed__1,2.6,1.6248076809271923
CrystalLLM-no-sg,formula_SBr_gen_2147_relaxed__1_relaxed.cif,0.99886763,-2.8837269708815736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SBr_gen_2147_relaxed__1_relaxed.cif,-0.29550833,SBr_gen_2147_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Rb3CaCd2Cl9_gen_3605_relaxed__1_relaxed.cif,-0.000590004,-2.0288829726841864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3CaCd2Cl9_gen_3605_relaxed__1_relaxed.cif,-1.66808,Rb3CaCd2Cl9_gen_3605_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_PrNd2Dy_gen_7610_relaxed__1_relaxed.cif,-0.0005467236,-0.4570797197222103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd2Dy_gen_7610_relaxed__1_relaxed.cif,0.061206833,PrNd2Dy_gen_7610_relaxed__1,7.0,0.7071067811865476
CrystalLLM-no-sg,formula_Rb3Ho3CrSe8_gen_9242_relaxed__1_relaxed.cif,-0.0009285584,-1.2883129187711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Ho3CrSe8_gen_9242_relaxed__1_relaxed.cif,-1.0202879,Rb3Ho3CrSe8_gen_9242_relaxed__1,5.818181818181818,3.1857119032609513
CrystalLLM-no-sg,formula_PtSCl_gen_2984_relaxed__1_relaxed.cif,0.9996259,-1.2850396346789823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PtSCl_gen_2984_relaxed__1_relaxed.cif,-0.7770854,PtSCl_gen_2984_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_RbGaI3_gen_10330_relaxed__1_relaxed.cif,0.99679685,-0.5899877295795977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbGaI3_gen_10330_relaxed__1_relaxed.cif,-1.2217307,RbGaI3_gen_10330_relaxed__1,2.6,2.3323807579381204
CrystalLLM-no-sg,formula_RbSnCl4_gen_7905_relaxed__1_relaxed.cif,0.9996538,-0.1784700724733929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSnCl4_gen_7905_relaxed__1_relaxed.cif,-1.7668172,RbSnCl4_gen_7905_relaxed__1,2.3333333333333335,1.3743685418725535
CrystalLLM-no-sg,formula_RbNa2LiI6_gen_3077_relaxed__1_relaxed.cif,0.99524033,-0.08968329714152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa2LiI6_gen_3077_relaxed__1_relaxed.cif,-0.48511744,RbNa2LiI6_gen_3077_relaxed__1,2.5,2.6457513110645907
CrystalLLM-no-sg,formula_PrSm2ScS6_gen_11158_relaxed__1_relaxed.cif,1.0000626,-1.4481410322872772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm2ScS6_gen_11158_relaxed__1_relaxed.cif,-2.2969854,PrSm2ScS6_gen_11158_relaxed__1,4.0,1.4832396974191326
CrystalLLM-no-sg,formula_RuPtRh2_gen_1990_relaxed__1_relaxed.cif,-0.0017519556,-5.577647324464289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RuPtRh2_gen_1990_relaxed__1_relaxed.cif,0.5520762,RuPtRh2_gen_1990_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_SbTeAs2_gen_5763_relaxed__1_relaxed.cif,-0.0015625767,-2.637818658225454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbTeAs2_gen_5763_relaxed__1_relaxed.cif,0.02858238,SbTeAs2_gen_5763_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr3Ga2O_gen_7117_relaxed__1_relaxed.cif,-0.00074232,-1.6820999904736038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Ga2O_gen_7117_relaxed__1_relaxed.cif,-1.4546107,Pr3Ga2O_gen_7117_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_Rb2InBiSe4_gen_11254_relaxed__1_relaxed.cif,-0.0024176054,-1.5436798235872613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2InBiSe4_gen_11254_relaxed__1_relaxed.cif,-0.867597,Rb2InBiSe4_gen_11254_relaxed__1,2.875,1.964529205687714
CrystalLLM-no-sg,formula_Rb2V2Cu3S5_gen_848_relaxed__1_relaxed.cif,0.0051287264,-2.248514216849232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2V2Cu3S5_gen_848_relaxed__1_relaxed.cif,-1.0356541,Rb2V2Cu3S5_gen_848_relaxed__1,4.333333333333333,3.6817870057290873
CrystalLLM-no-sg,formula_PrMgRh2_gen_5622_relaxed__1_relaxed.cif,-0.0017368309,-2.78872110022374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrMgRh2_gen_5622_relaxed__1_relaxed.cif,-0.043474227,PrMgRh2_gen_5622_relaxed__1,4.5,3.278719262151
CrystalLLM-no-sg,formula_Rb2Cd2BiBr5_gen_10049_relaxed__1_relaxed.cif,0.9964677,-0.0531719136733215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Cd2BiBr5_gen_10049_relaxed__1_relaxed.cif,-1.3311356,Rb2Cd2BiBr5_gen_10049_relaxed__1,2.3636363636363638,1.3666633071248098
CrystalLLM-no-sg,formula_Rb2CuNiAs2_gen_11005_relaxed__1_relaxed.cif,0.0026033483,-0.3439130174112091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CuNiAs2_gen_11005_relaxed__1_relaxed.cif,-0.33359516,Rb2CuNiAs2_gen_11005_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Pr6Os2SCl3_gen_1811_relaxed__1_relaxed.cif,0.0042052083,-1.5938308162739925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Os2SCl3_gen_1811_relaxed__1_relaxed.cif,-1.8727506,Pr6Os2SCl3_gen_1811_relaxed__1,4.071428571428571,1.5336364681131347
CrystalLLM-no-sg,formula_Sb3As_gen_5967_relaxed__1_relaxed.cif,-0.000259988,-1.7868189164249302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sb3As_gen_5967_relaxed__1_relaxed.cif,0.23511049,Sb3As_gen_5967_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb3TlBr4_gen_6359_relaxed__1_relaxed.cif,0.9970789,-4.711896071883474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3TlBr4_gen_6359_relaxed__1_relaxed.cif,-1.8067765,Rb3TlBr4_gen_6359_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrAl2CuPt_gen_5381_relaxed__1_relaxed.cif,1.777336e-05,-3.393226887987023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrAl2CuPt_gen_5381_relaxed__1_relaxed.cif,-0.31297803,PrAl2CuPt_gen_5381_relaxed__1,2.4,1.4966629547095764
CrystalLLM-no-sg,formula_RbCdInPb2_gen_5510_relaxed__1_relaxed.cif,-0.0017231852,-0.7657109099593585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCdInPb2_gen_5510_relaxed__1_relaxed.cif,0.00059977174,RbCdInPb2_gen_5510_relaxed__1,4.4,2.1540659228538015
CrystalLLM-no-sg,formula_RbMgI3_gen_349_relaxed__1_relaxed.cif,0.99632466,-0.6819883846595447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMgI3_gen_349_relaxed__1_relaxed.cif,-1.3639665,RbMgI3_gen_349_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_PrSmAlAg_gen_11360_relaxed__1_relaxed.cif,-6.441772e-05,-2.6294501331334734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmAlAg_gen_11360_relaxed__1_relaxed.cif,-0.31314093,PrSmAlAg_gen_11360_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Sc2TlGa_gen_184_relaxed__1_relaxed.cif,-0.0012933165,-1.2585312598821463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2TlGa_gen_184_relaxed__1_relaxed.cif,-0.4778151,Sc2TlGa_gen_184_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_PrMgGe_gen_7536_relaxed__1_relaxed.cif,-0.0011895448,-8.893816657344103e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrMgGe_gen_7536_relaxed__1_relaxed.cif,-0.6367029,PrMgGe_gen_7536_relaxed__1,7.0,2.160246899469287
CrystalLLM-no-sg,formula_Pr4Dy3Cd_gen_3989_relaxed__1_relaxed.cif,-0.0010559037,-1.5456461675443278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Dy3Cd_gen_3989_relaxed__1_relaxed.cif,0.92123044,Pr4Dy3Cd_gen_3989_relaxed__1,3.0,5.545268253204709
CrystalLLM-no-sg,formula_Rb4CeO5_gen_4453_relaxed__1_relaxed.cif,0.034605652,-3.469133606429153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4CeO5_gen_4453_relaxed__1_relaxed.cif,-1.5560012,Rb4CeO5_gen_4453_relaxed__1,2.1666666666666665,2.2298480267099423
CrystalLLM-no-sg,formula_Sc(AlRu)2_gen_657_relaxed__1_relaxed.cif,6.247312e-05,-2.3497042080044035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc(AlRu)2_gen_657_relaxed__1_relaxed.cif,-0.5577513,Sc(AlRu)2_gen_657_relaxed__1,6.8,1.4696938456699067
CrystalLLM-no-sg,formula_Sc2Ni_gen_10979_relaxed__1_relaxed.cif,-0.0007090047,-1.2748130305183965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Ni_gen_10979_relaxed__1_relaxed.cif,-0.3423632,Sc2Ni_gen_10979_relaxed__1,5.666666666666667,2.748737083745107
CrystalLLM-no-sg,formula_Rb2Cu2BiO6_gen_4775_relaxed__1_relaxed.cif,0.99709296,-1.5723903825677203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Cu2BiO6_gen_4775_relaxed__1_relaxed.cif,-1.2780058,Rb2Cu2BiO6_gen_4775_relaxed__1,2.727272727272727,2.1358800226310417
CrystalLLM-no-sg,formula_Rb2Pr2Tl3Sb5_gen_7311_relaxed__1_relaxed.cif,-0.0021233372,-1.8213595925587296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Pr2Tl3Sb5_gen_7311_relaxed__1_relaxed.cif,-0.5990674,Rb2Pr2Tl3Sb5_gen_7311_relaxed__1,4.833333333333333,1.6244657241348273
CrystalLLM-no-sg,formula_Sc3RhAu2_gen_1089_relaxed__1_relaxed.cif,-3.0383468e-05,-2.8161687112282023e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3RhAu2_gen_1089_relaxed__1_relaxed.cif,-0.8811588,Sc3RhAu2_gen_1089_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Rb3ScRu2O9_gen_9005_relaxed__1_relaxed.cif,0.001587335,-4.876919916393762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3ScRu2O9_gen_9005_relaxed__1_relaxed.cif,-1.869985,Rb3ScRu2O9_gen_9005_relaxed__1,4.4,4.223742416388575
CrystalLLM-no-sg,formula_Rb3Al(RhO3)2_gen_2152_relaxed__1_relaxed.cif,0.008027673,-3.590013449138356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Al(RhO3)2_gen_2152_relaxed__1_relaxed.cif,-1.85194,Rb3Al(RhO3)2_gen_2152_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-no-sg,formula_PrErAgAu_gen_1020_relaxed__1_relaxed.cif,-0.00040341914,-2.2629846587246663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrErAgAu_gen_1020_relaxed__1_relaxed.cif,0.17343837,PrErAgAu_gen_1020_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Rb3Er2TmSe6_gen_240_relaxed__1_relaxed.cif,0.99545765,-0.6641642582149188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Er2TmSe6_gen_240_relaxed__1_relaxed.cif,-1.7881517,Rb3Er2TmSe6_gen_240_relaxed__1,4.166666666666667,2.9674156357941426
CrystalLLM-no-sg,formula_Sc2Zn2Sn_gen_3169_relaxed__1_relaxed.cif,-0.002576068,-2.048806910615387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Zn2Sn_gen_3169_relaxed__1_relaxed.cif,-0.4846917,Sc2Zn2Sn_gen_3169_relaxed__1,5.6,4.17612260356422
CrystalLLM-no-sg,formula_Sc2TlPb_gen_9038_relaxed__1_relaxed.cif,-0.0011798851,-1.4558503039039534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2TlPb_gen_9038_relaxed__1_relaxed.cif,-0.31058556,Sc2TlPb_gen_9038_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_Rb2In2Br11_gen_11673_relaxed__1_relaxed.cif,0.9966662,-0.3479213840957191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2In2Br11_gen_11673_relaxed__1_relaxed.cif,-0.98403764,Rb2In2Br11_gen_11673_relaxed__1,2.625,2.2878756522153907
CrystalLLM-no-sg,formula_Rb3(Na2Hg)2_gen_7251_relaxed__1_relaxed.cif,-0.00062166154,-7.889458143733602e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3(Na2Hg)2_gen_7251_relaxed__1_relaxed.cif,-0.22228748,Rb3(Na2Hg)2_gen_7251_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_PrTlBr4_gen_9065_relaxed__1_relaxed.cif,0.99928844,-0.486053109296709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTlBr4_gen_9065_relaxed__1_relaxed.cif,-1.881076,PrTlBr4_gen_9065_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_Pr3FeNi5_gen_79_relaxed__1_relaxed.cif,-0.0007337816,-8.98017434509773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3FeNi5_gen_79_relaxed__1_relaxed.cif,-0.27870184,Pr3FeNi5_gen_79_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Rb2Ga2Sn3S7_gen_1435_relaxed__1_relaxed.cif,1.0000231,-1.210113125691881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Ga2Sn3S7_gen_1435_relaxed__1_relaxed.cif,-1.1057575,Rb2Ga2Sn3S7_gen_1435_relaxed__1,3.5384615384615383,2.4373814642699787
CrystalLLM-no-sg,formula_Rh2Pb3O6F_gen_11124_relaxed__1_relaxed.cif,-0.001182314,-12.26071213954708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rh2Pb3O6F_gen_11124_relaxed__1_relaxed.cif,-0.7571347,Rh2Pb3O6F_gen_11124_relaxed__1,2.857142857142857,4.389226141639205
CrystalLLM-no-sg,formula_Pr7Dy3HoMg_gen_9622_relaxed__1_relaxed.cif,-0.0006030388,-0.2905210256944484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr7Dy3HoMg_gen_9622_relaxed__1_relaxed.cif,-0.0063516796,Pr7Dy3HoMg_gen_9622_relaxed__1,5.454545454545454,3.602111410210718
CrystalLLM-no-sg,formula_PrZnPt2_gen_4306_relaxed__1_relaxed.cif,-0.0018033832,-2.384991845112597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrZnPt2_gen_4306_relaxed__1_relaxed.cif,-0.720634,PrZnPt2_gen_4306_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_PrTmCd2_gen_7589_relaxed__1_relaxed.cif,-0.0012492985,-7.66550231230597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTmCd2_gen_7589_relaxed__1_relaxed.cif,-0.31557304,PrTmCd2_gen_7589_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_PrCoNiAs2_gen_11013_relaxed__1_relaxed.cif,-0.0010542311,-2.956200696721848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrCoNiAs2_gen_11013_relaxed__1_relaxed.cif,-0.24945022,PrCoNiAs2_gen_11013_relaxed__1,2.5,0.5
CrystalLLM-no-sg,formula_Pr4Sm2DyMg_gen_10067_relaxed__1_relaxed.cif,-0.00092681125,-0.0114941617348763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Sm2DyMg_gen_10067_relaxed__1_relaxed.cif,-0.065399565,Pr4Sm2DyMg_gen_10067_relaxed__1,6.285714285714286,2.4327694808466287
CrystalLLM-no-sg,formula_Pr4Pd3Au_gen_7152_relaxed__1_relaxed.cif,-0.00056474283,-1.133345986906412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Pd3Au_gen_7152_relaxed__1_relaxed.cif,-0.6726538,Pr4Pd3Au_gen_7152_relaxed__1,6.75,2.331844763272204
CrystalLLM-no-sg,formula_Rb2NdHoSe4_gen_11579_relaxed__1_relaxed.cif,0.9986192,-1.0586992408486968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NdHoSe4_gen_11579_relaxed__1_relaxed.cif,-1.6491059,Rb2NdHoSe4_gen_11579_relaxed__1,4.4,4.2708313008125245
CrystalLLM-no-sg,formula_Rb2WS4_gen_8293_relaxed__1_relaxed.cif,0.99924076,-0.1268545835580512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2WS4_gen_8293_relaxed__1_relaxed.cif,-1.255208,Rb2WS4_gen_8293_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_RbCeTe3Pd_gen_10383_relaxed__1_relaxed.cif,0.9986818,-0.1063127217914033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCeTe3Pd_gen_10383_relaxed__1_relaxed.cif,-1.2444124,RbCeTe3Pd_gen_10383_relaxed__1,2.8333333333333335,1.5723301886761005
CrystalLLM-no-sg,formula_Rb2Na5TlHg4_gen_449_relaxed__1_relaxed.cif,-0.0017437823,-0.2618250236053807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Na5TlHg4_gen_449_relaxed__1_relaxed.cif,-0.19484851,Rb2Na5TlHg4_gen_449_relaxed__1,4.0,1.8586407545691703
CrystalLLM-no-sg,formula_Pt(AuBr4)2_gen_3838_relaxed__1_relaxed.cif,0.9977422,-0.0243566617316014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt(AuBr4)2_gen_3838_relaxed__1_relaxed.cif,-0.6194891,Pt(AuBr4)2_gen_3838_relaxed__1,2.1818181818181817,1.192261549873091
CrystalLLM-no-sg,formula_Rb2Sm(CuSe2)2_gen_6360_relaxed__1_relaxed.cif,0.0044654906,-0.0298151649348558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Sm(CuSe2)2_gen_6360_relaxed__1_relaxed.cif,-0.95861554,Rb2Sm(CuSe2)2_gen_6360_relaxed__1,3.5555555555555554,1.8324913891634047
CrystalLLM-no-sg,formula_Rb2VS3_gen_10846_relaxed__1_relaxed.cif,0.99434566,-0.0028324822332508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2VS3_gen_10846_relaxed__1_relaxed.cif,-1.1155053,Rb2VS3_gen_10846_relaxed__1,2.5,1.2583057392117916
CrystalLLM-no-sg,formula_Sc2S_gen_8484_relaxed__1_relaxed.cif,-0.002121739,-1.2991008470632925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2S_gen_8484_relaxed__1_relaxed.cif,-1.4238647,Sc2S_gen_8484_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_RbLiPd_gen_5140_relaxed__1_relaxed.cif,0.005270701,-0.6554894708343721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiPd_gen_5140_relaxed__1_relaxed.cif,-0.17992449,RbLiPd_gen_5140_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_RbTb(InI3)2_gen_396_relaxed__1_relaxed.cif,0.9977735,-0.0748625682461837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTb(InI3)2_gen_396_relaxed__1_relaxed.cif,-1.3013711,RbTb(InI3)2_gen_396_relaxed__1,2.111111111111111,1.4487116456005888
CrystalLLM-no-sg,formula_RbAg(SnBr2)2_gen_1199_relaxed__1_relaxed.cif,-0.0008819364,-2.014621800216251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbAg(SnBr2)2_gen_1199_relaxed__1_relaxed.cif,-0.8098601,RbAg(SnBr2)2_gen_1199_relaxed__1,3.6,1.9078784028338915
CrystalLLM-no-sg,formula_Pr3Ho3Er2_gen_11928_relaxed__1_relaxed.cif,-0.0009582564,-1.5621935670591576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Ho3Er2_gen_11928_relaxed__1_relaxed.cif,0.30968583,Pr3Ho3Er2_gen_11928_relaxed__1,4.933333333333334,1.6110727964792766
CrystalLLM-no-sg,formula_Rb2NaSnBi2_gen_5211_relaxed__1_relaxed.cif,0.99722505,-0.1963829180423193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NaSnBi2_gen_5211_relaxed__1_relaxed.cif,-0.23746015,Rb2NaSnBi2_gen_5211_relaxed__1,1.6,0.48989794855663565
CrystalLLM-no-sg,formula_Rb(In5Ag)2_gen_4027_relaxed__1_relaxed.cif,-0.0008793101,-1.1309160497297674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb(In5Ag)2_gen_4027_relaxed__1_relaxed.cif,-0.0024166554,Rb(In5Ag)2_gen_4027_relaxed__1,3.2,1.4696938456699067
CrystalLLM-no-sg,formula_PrTm2Mg_gen_3861_relaxed__1_relaxed.cif,-0.0009435788,-1.8196980843884645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTm2Mg_gen_3861_relaxed__1_relaxed.cif,0.18104023,PrTm2Mg_gen_3861_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Pr3SmSe6_gen_949_relaxed__1_relaxed.cif,0.00026987866,-1.1684412778616322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3SmSe6_gen_949_relaxed__1_relaxed.cif,-1.6374631,Pr3SmSe6_gen_949_relaxed__1,4.0,1.0954451150103321
CrystalLLM-no-sg,formula_Rb2CdSn_gen_7157_relaxed__1_relaxed.cif,0.0028070956,-1.61837591258331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CdSn_gen_7157_relaxed__1_relaxed.cif,0.20240682,Rb2CdSn_gen_7157_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_RbCuTe5O13_gen_4782_relaxed__1_relaxed.cif,0.9995383,-0.3288781919694516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCuTe5O13_gen_4782_relaxed__1_relaxed.cif,-0.9682139,RbCuTe5O13_gen_4782_relaxed__1,1.8125,1.184205957593526
CrystalLLM-no-sg,formula_RbTlCdIn2_gen_2623_relaxed__1_relaxed.cif,-0.0013181306,-1.3001442117706334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTlCdIn2_gen_2623_relaxed__1_relaxed.cif,0.007977188,RbTlCdIn2_gen_2623_relaxed__1,3.2,2.638181191654584
CrystalLLM-no-sg,formula_RbHgI3_gen_11106_relaxed__1_relaxed.cif,0.99502707,-1.1223723028827917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHgI3_gen_11106_relaxed__1_relaxed.cif,-0.7034513,RbHgI3_gen_11106_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Pr8NiIr3Br4_gen_5650_relaxed__1_relaxed.cif,0.0001398772,-0.847530501433607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8NiIr3Br4_gen_5650_relaxed__1_relaxed.cif,-1.1140194,Pr8NiIr3Br4_gen_5650_relaxed__1,3.3333333333333335,1.8135294011647258
CrystalLLM-no-sg,formula_PrHg2_gen_5558_relaxed__1_relaxed.cif,-0.0016948693,-0.6166667970809477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHg2_gen_5558_relaxed__1_relaxed.cif,-0.4531156,PrHg2_gen_5558_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Rb(BiPd)2_gen_336_relaxed__1_relaxed.cif,-0.0012420379,-0.8137667529395928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb(BiPd)2_gen_336_relaxed__1_relaxed.cif,-0.31317133,Rb(BiPd)2_gen_336_relaxed__1,6.8,5.6
CrystalLLM-no-sg,formula_PrSm3H_gen_1259_relaxed__1_relaxed.cif,-0.00011647865,-1.9379683077849122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm3H_gen_1259_relaxed__1_relaxed.cif,-0.18295671,PrSm3H_gen_1259_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_RbTlBiSe3_gen_4626_relaxed__1_relaxed.cif,0.9972513,-0.5506439345494569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTlBiSe3_gen_4626_relaxed__1_relaxed.cif,-0.7979531,RbTlBiSe3_gen_4626_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_Rb2LiFeF5_gen_8677_relaxed__1_relaxed.cif,0.9936633,-4.307534001015763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2LiFeF5_gen_8677_relaxed__1_relaxed.cif,-2.5964935,Rb2LiFeF5_gen_8677_relaxed__1,2.25,1.3919410907075054
CrystalLLM-no-sg,formula_Rb3Tl5Hg3_gen_633_relaxed__1_relaxed.cif,0.0017813519,-0.726571297651753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Tl5Hg3_gen_633_relaxed__1_relaxed.cif,-0.023201957,Rb3Tl5Hg3_gen_633_relaxed__1,3.4,1.2000000000000002
CrystalLLM-no-sg,formula_Pr4SbS3_gen_7289_relaxed__1_relaxed.cif,0.0034099743,-3.196949245670113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4SbS3_gen_7289_relaxed__1_relaxed.cif,-2.124108,Pr4SbS3_gen_7289_relaxed__1,4.666666666666667,1.7638342073763937
CrystalLLM-no-sg,formula_Pr6Bi2Pt_gen_9138_relaxed__1_relaxed.cif,-0.0013322942,-3.0967902808641336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Bi2Pt_gen_9138_relaxed__1_relaxed.cif,-0.7081524,Pr6Bi2Pt_gen_9138_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_Pr3In3Si2Rh_gen_5893_relaxed__1_relaxed.cif,0.00058531016,-7.507031320449594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3In3Si2Rh_gen_5893_relaxed__1_relaxed.cif,-0.6445948,Pr3In3Si2Rh_gen_5893_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-no-sg,formula_RbNbCl5_gen_4159_relaxed__1_relaxed.cif,0.99822116,-0.0289720526854802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNbCl5_gen_4159_relaxed__1_relaxed.cif,-1.8916701,RbNbCl5_gen_4159_relaxed__1,2.857142857142857,1.7261494247992246
CrystalLLM-no-sg,formula_PrCuAsS_gen_2799_relaxed__1_relaxed.cif,0.0003793873,-3.531897922294723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrCuAsS_gen_2799_relaxed__1_relaxed.cif,-1.0859725,PrCuAsS_gen_2799_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_Rb3CaCl4_gen_2771_relaxed__1_relaxed.cif,0.9982822,-2.3012238834829306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3CaCl4_gen_2771_relaxed__1_relaxed.cif,-2.352209,Rb3CaCl4_gen_2771_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Pr3SmAsAuS2_gen_7641_relaxed__1_relaxed.cif,1.0001712,-0.1282014953783746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3SmAsAuS2_gen_7641_relaxed__1_relaxed.cif,-1.9715613,Pr3SmAsAuS2_gen_7641_relaxed__1,4.666666666666667,1.1547005383792515
CrystalLLM-no-sg,formula_Pr8Ir3RuBr4_gen_1897_relaxed__1_relaxed.cif,-3.75472e-05,-0.270133745265325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Ir3RuBr4_gen_1897_relaxed__1_relaxed.cif,-1.338444,Pr8Ir3RuBr4_gen_1897_relaxed__1,3.888888888888889,1.7284832429004495
CrystalLLM-no-sg,formula_PrAs2H_gen_9160_relaxed__1_relaxed.cif,-0.0015164837,-10.135384456852035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrAs2H_gen_9160_relaxed__1_relaxed.cif,-0.7963759,PrAs2H_gen_9160_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Pr3Ho2Hg3_gen_1588_relaxed__1_relaxed.cif,-0.0012255535,-0.9213093870023764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Ho2Hg3_gen_1588_relaxed__1_relaxed.cif,-0.26541445,Pr3Ho2Hg3_gen_1588_relaxed__1,7.5,3.6742346141747673
CrystalLLM-no-sg,formula_Pr6Ru2PtCl3_gen_72_relaxed__1_relaxed.cif,0.0018241666,-0.0694323973391382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Ru2PtCl3_gen_72_relaxed__1_relaxed.cif,-1.5546957,Pr6Ru2PtCl3_gen_72_relaxed__1,3.5,1.2392393980641052
CrystalLLM-no-sg,formula_Rb3Hg2PbF9_gen_9811_relaxed__1_relaxed.cif,0.99660575,-2.39271478754235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Hg2PbF9_gen_9811_relaxed__1_relaxed.cif,-2.4314485,Rb3Hg2PbF9_gen_9811_relaxed__1,4.4,3.2619012860600174
CrystalLLM-no-sg,formula_Pr6TeI2_gen_4910_relaxed__1_relaxed.cif,-5.1625073e-05,-1.0231493554465229e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6TeI2_gen_4910_relaxed__1_relaxed.cif,-0.9365971,Pr6TeI2_gen_4910_relaxed__1,8.0,2.943920288775949
CrystalLLM-no-sg,formula_Rb3VS4_gen_2542_relaxed__1_relaxed.cif,0.9957001,-0.1231252237813516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3VS4_gen_2542_relaxed__1_relaxed.cif,-1.5231781,Rb3VS4_gen_2542_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Rb4Hg2Cl9_gen_6816_relaxed__1_relaxed.cif,1.0000263,-2.134750578860685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Hg2Cl9_gen_6816_relaxed__1_relaxed.cif,-1.7616404,Rb4Hg2Cl9_gen_6816_relaxed__1,2.769230769230769,2.0811921936105664
CrystalLLM-no-sg,formula_Rb2Cd2Ag_gen_8946_relaxed__1_relaxed.cif,1.0011629,-0.5075309668128575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Cd2Ag_gen_8946_relaxed__1_relaxed.cif,-0.07236178,Rb2Cd2Ag_gen_8946_relaxed__1,2.8,0.9797958971132713
CrystalLLM-no-sg,formula_RbBaHgBi_gen_8274_relaxed__1_relaxed.cif,-0.0020144023,-0.6703257518977285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbBaHgBi_gen_8274_relaxed__1_relaxed.cif,-0.18713255,RbBaHgBi_gen_8274_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Pr5Pd7Au8_gen_2312_relaxed__1_relaxed.cif,-0.0003520809,-2.9043609808781903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Pd7Au8_gen_2312_relaxed__1_relaxed.cif,-0.77839386,Pr5Pd7Au8_gen_2312_relaxed__1,4.823529411764706,1.790014594670934
CrystalLLM-no-sg,formula_Rb3SrPd2F9_gen_5584_relaxed__1_relaxed.cif,0.00036802515,-0.9058761940119008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3SrPd2F9_gen_5584_relaxed__1_relaxed.cif,-2.7866242,Rb3SrPd2F9_gen_5584_relaxed__1,4.4,3.2619012860600174
CrystalLLM-no-sg,formula_Rb3DyBr6_gen_11247_relaxed__1_relaxed.cif,0.99820495,-5.6048193453101335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3DyBr6_gen_11247_relaxed__1_relaxed.cif,-2.1945498,Rb3DyBr6_gen_11247_relaxed__1,3.2,2.7129319932501077
CrystalLLM-no-sg,formula_PrSmDyY3_gen_1981_relaxed__1_relaxed.cif,-0.0005706735,-0.735285578432908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmDyY3_gen_1981_relaxed__1_relaxed.cif,0.016557246,PrSmDyY3_gen_1981_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb2SmAlSe4_gen_5252_relaxed__1_relaxed.cif,-0.0024068765,-1.141283697295172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2SmAlSe4_gen_5252_relaxed__1_relaxed.cif,-1.0143121,Rb2SmAlSe4_gen_5252_relaxed__1,6.5,2.3979157616563596
CrystalLLM-no-sg,formula_PrSn3_gen_5493_relaxed__1_relaxed.cif,0.00093298405,-0.4924559042831588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSn3_gen_5493_relaxed__1_relaxed.cif,-0.5035287,PrSn3_gen_5493_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr4Nd3Cd2_gen_7432_relaxed__1_relaxed.cif,-0.00093762577,-1.847781464903668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Nd3Cd2_gen_7432_relaxed__1_relaxed.cif,-0.076030165,Pr4Nd3Cd2_gen_7432_relaxed__1,7.555555555555555,3.5935470286213844
CrystalLLM-no-sg,formula_Pr8Dy2Cd_gen_8806_relaxed__1_relaxed.cif,-0.000619445,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Dy2Cd_gen_8806_relaxed__1_relaxed.cif,,Pr8Dy2Cd_gen_8806_relaxed__1,7.444444444444445,4.139541335599368
CrystalLLM-no-sg,formula_Rb2NaTa2O7_gen_11222_relaxed__1_relaxed.cif,1.0009261,-6.458537602562889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NaTa2O7_gen_11222_relaxed__1_relaxed.cif,-2.3799975,Rb2NaTa2O7_gen_11222_relaxed__1,3.0,2.23606797749979
CrystalLLM-no-sg,formula_PrYTlAu_gen_1136_relaxed__1_relaxed.cif,2.1655113e-05,-1.4448273107454883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYTlAu_gen_1136_relaxed__1_relaxed.cif,-0.4662086,PrYTlAu_gen_1136_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_RbNa3CoCu3F12_gen_2189_relaxed__1_relaxed.cif,0.9997132,-0.053542121526772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa3CoCu3F12_gen_2189_relaxed__1_relaxed.cif,-2.321982,RbNa3CoCu3F12_gen_2189_relaxed__1,2.473684210526316,1.6341236522378972
CrystalLLM-no-sg,formula_Rb2Li2HgCl6_gen_6007_relaxed__1_relaxed.cif,0.9993013,-1.3687373640117353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Li2HgCl6_gen_6007_relaxed__1_relaxed.cif,-1.7949007,Rb2Li2HgCl6_gen_6007_relaxed__1,2.909090909090909,2.466301812045552
CrystalLLM-no-sg,formula_Rb2ZnS2_gen_7248_relaxed__1_relaxed.cif,-0.0023937076,-3.8384319294624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2ZnS2_gen_7248_relaxed__1_relaxed.cif,-0.4803533,Rb2ZnS2_gen_7248_relaxed__1,6.8,2.925747767665559
CrystalLLM-no-sg,formula_Rb2CdSnSb2_gen_5276_relaxed__1_relaxed.cif,0.99843514,-0.1663717130328535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CdSnSb2_gen_5276_relaxed__1_relaxed.cif,-0.4362211,Rb2CdSnSb2_gen_5276_relaxed__1,4.166666666666667,1.674979270186815
CrystalLLM-no-sg,formula_Sc2GaGe2_gen_7244_relaxed__1_relaxed.cif,-0.0009697862,-9.193492230407113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2GaGe2_gen_7244_relaxed__1_relaxed.cif,-0.7069266,Sc2GaGe2_gen_7244_relaxed__1,4.4,1.3564659966250536
CrystalLLM-no-sg,formula_PrYHgAu_gen_982_relaxed__1_relaxed.cif,-0.0017364696,-1.6122974463489348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYHgAu_gen_982_relaxed__1_relaxed.cif,-0.5512279,PrYHgAu_gen_982_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Rb2InAu3_gen_2730_relaxed__1_relaxed.cif,-0.0004924536,-0.6239739823599499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2InAu3_gen_2730_relaxed__1_relaxed.cif,-0.23958007,Rb2InAu3_gen_2730_relaxed__1,6.833333333333333,3.531603350069515
CrystalLLM-no-sg,formula_Pr4GeAs2S_gen_1217_relaxed__1_relaxed.cif,-0.00046638027,-1.2305440892595998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4GeAs2S_gen_1217_relaxed__1_relaxed.cif,-1.0393435,Pr4GeAs2S_gen_1217_relaxed__1,3.5,1.5811388300841898
CrystalLLM-no-sg,formula_Rb2Zn2H3PbS_gen_2041_relaxed__1_relaxed.cif,0.99600196,-0.1368783179036642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Zn2H3PbS_gen_2041_relaxed__1_relaxed.cif,-0.47021767,Rb2Zn2H3PbS_gen_2041_relaxed__1,1.8888888888888888,1.8525924445036739
CrystalLLM-no-sg,formula_PrSm(TmSe3)2_gen_8610_relaxed__1_relaxed.cif,0.99990034,-0.1932716468397464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm(TmSe3)2_gen_8610_relaxed__1_relaxed.cif,-2.1559968,PrSm(TmSe3)2_gen_8610_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_PrMn5Co7_gen_6095_relaxed__1_relaxed.cif,-0.0021281317,-3.878155324278868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrMn5Co7_gen_6095_relaxed__1_relaxed.cif,0.58164716,PrMn5Co7_gen_6095_relaxed__1,5.111111111111111,1.286204100310025
CrystalLLM-no-sg,formula_Rb6Na3O5_gen_8340_relaxed__1_relaxed.cif,1.0007365,-0.7898519225366337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb6Na3O5_gen_8340_relaxed__1_relaxed.cif,-1.3308631,Rb6Na3O5_gen_8340_relaxed__1,2.769230769230769,1.049090899768143
CrystalLLM-no-sg,formula_RbGaAsO3_gen_7086_relaxed__1_relaxed.cif,0.99813783,-0.8984457187576186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbGaAsO3_gen_7086_relaxed__1_relaxed.cif,-1.4714239,RbGaAsO3_gen_7086_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-no-sg,formula_Rb3Tm4AgSe8_gen_8087_relaxed__1_relaxed.cif,0.00064384565,-0.7015833929733625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Tm4AgSe8_gen_8087_relaxed__1_relaxed.cif,-0.17988838,Rb3Tm4AgSe8_gen_8087_relaxed__1,3.5,1.6583123951777
CrystalLLM-no-sg,formula_Rb6Au3Cl_gen_5266_relaxed__1_relaxed.cif,-0.0034257062,-2.58376336084418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb6Au3Cl_gen_5266_relaxed__1_relaxed.cif,-0.6928952,Rb6Au3Cl_gen_5266_relaxed__1,3.6,1.8000000000000003
CrystalLLM-no-sg,formula_Sc2Al6Pd_gen_6262_relaxed__1_relaxed.cif,0.00027093664,-5.8060095591111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Al6Pd_gen_6262_relaxed__1_relaxed.cif,-0.363598,Sc2Al6Pd_gen_6262_relaxed__1,6.181818181818182,2.854603357837742
CrystalLLM-no-sg,formula_Pr6AlPd5_gen_4203_relaxed__1_relaxed.cif,-0.00087349117,-1.0282120461526277e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6AlPd5_gen_4203_relaxed__1_relaxed.cif,-0.755983,Pr6AlPd5_gen_4203_relaxed__1,3.8461538461538463,1.8747780933775293
CrystalLLM-no-sg,formula_Rb3I5_gen_1616_relaxed__1_relaxed.cif,0.98142576,-0.0524822390023138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3I5_gen_1616_relaxed__1_relaxed.cif,-0.9898255,Rb3I5_gen_1616_relaxed__1,1.1111111111111112,0.3142696805273545
CrystalLLM-no-sg,formula_RbAuF7_gen_10458_relaxed__1_relaxed.cif,0.0192011,-7.566316200589824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbAuF7_gen_10458_relaxed__1_relaxed.cif,-0.257174,RbAuF7_gen_10458_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sc2(InNi)3_gen_7439_relaxed__1_relaxed.cif,-0.00017086416,-1.0127361728921864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2(InNi)3_gen_7439_relaxed__1_relaxed.cif,-0.42706615,Sc2(InNi)3_gen_7439_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_Pr6HgIr2I3_gen_4282_relaxed__1_relaxed.cif,-0.00037574023,-2.467431240057908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6HgIr2I3_gen_4282_relaxed__1_relaxed.cif,-0.64754283,Pr6HgIr2I3_gen_4282_relaxed__1,3.5,2.0615528128088303
CrystalLLM-no-sg,formula_Sb3Pd11_gen_1918_relaxed__1_relaxed.cif,-0.00081602857,5.1239087570558896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sb3Pd11_gen_1918_relaxed__1_relaxed.cif,-0.22922714,Sb3Pd11_gen_1918_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrEr2InO_gen_3321_relaxed__1_relaxed.cif,-0.0034912825,-2.805533809695968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrEr2InO_gen_3321_relaxed__1_relaxed.cif,-2.7186825,PrEr2InO_gen_3321_relaxed__1,5.777777777777778,4.46661138716484
CrystalLLM-no-sg,formula_Rb2Hf(AgTe2)2_gen_7962_relaxed__1_relaxed.cif,-0.0008647479,-1.315236584971923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Hf(AgTe2)2_gen_7962_relaxed__1_relaxed.cif,-0.8288863,Rb2Hf(AgTe2)2_gen_7962_relaxed__1,6.888888888888889,1.286204100310025
CrystalLLM-no-sg,formula_Pr3SmHg_gen_8591_relaxed__1_relaxed.cif,-0.0010860413,-0.747140367272265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3SmHg_gen_8591_relaxed__1_relaxed.cif,-0.11994766,Pr3SmHg_gen_8591_relaxed__1,6.4,3.2
CrystalLLM-no-sg,formula_Rb2AlAgI6_gen_9304_relaxed__1_relaxed.cif,0.9984522,-3.06109294669091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2AlAgI6_gen_9304_relaxed__1_relaxed.cif,-1.1045221,Rb2AlAgI6_gen_9304_relaxed__1,3.5555555555555554,0.8314794192830981
CrystalLLM-no-sg,formula_RbNa4_gen_7936_relaxed__1_relaxed.cif,-0.0022444353,-2.4539710095288795e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa4_gen_7936_relaxed__1_relaxed.cif,0.026460946,RbNa4_gen_7936_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_SbPbAu_gen_6018_relaxed__1_relaxed.cif,-0.000639759,-1.208848825271302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbPbAu_gen_6018_relaxed__1_relaxed.cif,-0.21820171,SbPbAu_gen_6018_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_RbIO3_gen_4872_relaxed__1_relaxed.cif,0.9964099,-0.8732029443006217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbIO3_gen_4872_relaxed__1_relaxed.cif,-1.3419116,RbIO3_gen_4872_relaxed__1,2.4,1.9595917942265422
CrystalLLM-no-sg,formula_Rb3AuS2_gen_8721_relaxed__1_relaxed.cif,0.99830616,-1.6719326850531666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3AuS2_gen_8721_relaxed__1_relaxed.cif,-1.036342,Rb3AuS2_gen_8721_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_Rb3Ba(OF)2_gen_4202_relaxed__1_relaxed.cif,0.99849105,-1.0328580848142326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Ba(OF)2_gen_4202_relaxed__1_relaxed.cif,-2.0321374,Rb3Ba(OF)2_gen_4202_relaxed__1,4.0,1.7320508075688772
CrystalLLM-no-sg,formula_Pr3Sm(Tm3Sc)2_gen_11348_relaxed__1_relaxed.cif,0.0005414784,-1.6824752520608397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Sm(Tm3Sc)2_gen_11348_relaxed__1_relaxed.cif,-0.53531516,Pr3Sm(Tm3Sc)2_gen_11348_relaxed__1,9.75,0.4330127018922193
CrystalLLM-no-sg,formula_PrNdAu2_gen_8962_relaxed__1_relaxed.cif,-8.294359e-05,4.9855667414073455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdAu2_gen_8962_relaxed__1_relaxed.cif,-0.75870275,PrNdAu2_gen_8962_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_PrY8_gen_960_relaxed__1_relaxed.cif,-0.0010398552,-3.366218917833944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY8_gen_960_relaxed__1_relaxed.cif,0.7897091,PrY8_gen_960_relaxed__1,4.444444444444445,1.257078722109418
CrystalLLM-no-sg,formula_Pr5Ag_gen_3229_relaxed__1_relaxed.cif,-0.00031150877,-1.3544609209276308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Ag_gen_3229_relaxed__1_relaxed.cif,-0.022806242,Pr5Ag_gen_3229_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_RbPrS2_gen_10173_relaxed__1_relaxed.cif,0.995471,-3.345277404521566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbPrS2_gen_10173_relaxed__1_relaxed.cif,-2.0232577,RbPrS2_gen_10173_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr4Sb2PbSe_gen_9699_relaxed__1_relaxed.cif,-0.0008591153,-0.2550923165063506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Sb2PbSe_gen_9699_relaxed__1_relaxed.cif,-1.2910993,Pr4Sb2PbSe_gen_9699_relaxed__1,3.0,2.5
CrystalLLM-no-sg,formula_PrHo2Er4Tm_gen_7208_relaxed__1_relaxed.cif,-0.00066610426,-0.7804432339070843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHo2Er4Tm_gen_7208_relaxed__1_relaxed.cif,0.0064968765,PrHo2Er4Tm_gen_7208_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_PrY5P6_gen_11463_relaxed__1_relaxed.cif,-0.0013114437,-0.1848525738650906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY5P6_gen_11463_relaxed__1_relaxed.cif,-1.283366,PrY5P6_gen_11463_relaxed__1,4.8,1.4696938456699071
CrystalLLM-no-sg,formula_Rb2Sm2HfSe6_gen_11155_relaxed__1_relaxed.cif,0.9994174,-0.9886858949548222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Sm2HfSe6_gen_11155_relaxed__1_relaxed.cif,-1.8319923,Rb2Sm2HfSe6_gen_11155_relaxed__1,2.727272727272727,1.6006197146962737
CrystalLLM-no-sg,formula_Rb2LiCdCl5_gen_5954_relaxed__1_relaxed.cif,0.99997485,-0.0728938145533901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2LiCdCl5_gen_5954_relaxed__1_relaxed.cif,-1.9731568,Rb2LiCdCl5_gen_5954_relaxed__1,3.0,1.8257418583505538
CrystalLLM-no-sg,formula_Pr4NdMg_gen_10432_relaxed__1_relaxed.cif,-0.00022723526,-0.1104559021357235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4NdMg_gen_10432_relaxed__1_relaxed.cif,0.026401818,Pr4NdMg_gen_10432_relaxed__1,6.4,1.4966629547095764
CrystalLLM-no-sg,formula_PtAu2_gen_9830_relaxed__1_relaxed.cif,-0.00012950227,4.388482842246442e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PtAu2_gen_9830_relaxed__1_relaxed.cif,-0.030312777,PtAu2_gen_9830_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb2Na7CuO6_gen_4757_relaxed__1_relaxed.cif,-0.00065722317,-3.650751779321857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Na7CuO6_gen_4757_relaxed__1_relaxed.cif,-1.0732838,Rb2Na7CuO6_gen_4757_relaxed__1,2.6666666666666665,1.8856180831641267
CrystalLLM-no-sg,formula_RbZnAsAu_gen_1416_relaxed__1_relaxed.cif,-0.0011250116,-1.23147156909577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbZnAsAu_gen_1416_relaxed__1_relaxed.cif,-0.43357223,RbZnAsAu_gen_1416_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_RbIn3Ge_gen_11372_relaxed__1_relaxed.cif,-0.0007324368,-0.0746496447748306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbIn3Ge_gen_11372_relaxed__1_relaxed.cif,-0.100845955,RbIn3Ge_gen_11372_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_RbS_gen_1976_relaxed__1_relaxed.cif,-0.000760898,-10.768857233407791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbS_gen_1976_relaxed__1_relaxed.cif,-1.1348122,RbS_gen_1976_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Pr3Y4Er5_gen_2632_relaxed__1_relaxed.cif,-0.0011616461,-2.5068582237449064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Y4Er5_gen_2632_relaxed__1_relaxed.cif,0.5240116,Pr3Y4Er5_gen_2632_relaxed__1,5.4,2.90516780926679
CrystalLLM-no-sg,formula_RbMnZnO3_gen_5106_relaxed__1_relaxed.cif,0.0021805316,-9.972529596975594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMnZnO3_gen_5106_relaxed__1_relaxed.cif,-0.6770698,RbMnZnO3_gen_5106_relaxed__1,5.0,1.0
CrystalLLM-no-sg,formula_Sc3Ga3Si2Rh_gen_1542_relaxed__1_relaxed.cif,-0.0002999343,-1.497265814289369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3Ga3Si2Rh_gen_1542_relaxed__1_relaxed.cif,-0.78831744,Sc3Ga3Si2Rh_gen_1542_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_RbTlV2BrCl7_gen_6364_relaxed__1_relaxed.cif,-6.979704e-05,-1.6359414212704624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTlV2BrCl7_gen_6364_relaxed__1_relaxed.cif,-1.624886,RbTlV2BrCl7_gen_6364_relaxed__1,4.0,2.932575659723036
CrystalLLM-no-sg,formula_PrSmCdPb_gen_3467_relaxed__1_relaxed.cif,1.3373792e-06,-1.8728795631340047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmCdPb_gen_3467_relaxed__1_relaxed.cif,0.42542812,PrSmCdPb_gen_3467_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Rb(Cd2Au)2_gen_103_relaxed__1_relaxed.cif,-0.004616838,-1.7557110225860086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb(Cd2Au)2_gen_103_relaxed__1_relaxed.cif,-0.1606945,Rb(Cd2Au)2_gen_103_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Rb2CrInCl6_gen_3179_relaxed__1_relaxed.cif,1.0004814,-0.4574388645662317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CrInCl6_gen_3179_relaxed__1_relaxed.cif,-1.8181314,Rb2CrInCl6_gen_3179_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_Pr5TmTl3_gen_2479_relaxed__1_relaxed.cif,-0.0009016022,4.125226836472548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5TmTl3_gen_2479_relaxed__1_relaxed.cif,-0.2904824,Pr5TmTl3_gen_2479_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_RuI4_gen_4784_relaxed__1_relaxed.cif,-0.0010804161,-1.1473800762687911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RuI4_gen_4784_relaxed__1_relaxed.cif,0.23926672,RuI4_gen_4784_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_PrHI_gen_7738_relaxed__1_relaxed.cif,1.0000757,6.874527726122792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHI_gen_7738_relaxed__1_relaxed.cif,-1.1308724,PrHI_gen_7738_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Rb2BH3_gen_2652_relaxed__1_relaxed.cif,0.99913824,-8.700891808487488e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2BH3_gen_2652_relaxed__1_relaxed.cif,-0.48436737,Rb2BH3_gen_2652_relaxed__1,3.3333333333333335,4.0276819911981905
CrystalLLM-no-sg,formula_RbSc5Te4_gen_11875_relaxed__1_relaxed.cif,-0.0016682222,-0.3666078890588282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSc5Te4_gen_11875_relaxed__1_relaxed.cif,-1.0830514,RbSc5Te4_gen_11875_relaxed__1,4.2,1.1661903789690602
CrystalLLM-no-sg,formula_Rb2BaPt_gen_3122_relaxed__1_relaxed.cif,-0.00018995255,-0.6608585347857237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2BaPt_gen_3122_relaxed__1_relaxed.cif,-0.1279403,Rb2BaPt_gen_3122_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_Pt3Rh_gen_3597_relaxed__1_relaxed.cif,-0.00095217675,-8.656994670946573e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt3Rh_gen_3597_relaxed__1_relaxed.cif,-0.024932742,Pt3Rh_gen_3597_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr4Sn2Rh3_gen_5480_relaxed__1_relaxed.cif,-0.00016760826,-1.676930429671458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Sn2Rh3_gen_5480_relaxed__1_relaxed.cif,-0.6781461,Pr4Sn2Rh3_gen_5480_relaxed__1,3.0,1.0801234497346435
CrystalLLM-no-sg,formula_Sc(AlZn)2_gen_8858_relaxed__1_relaxed.cif,-0.002216667,-2.26984844924304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc(AlZn)2_gen_8858_relaxed__1_relaxed.cif,-0.07523125,Sc(AlZn)2_gen_8858_relaxed__1,5.142857142857143,1.4568627181693672
CrystalLLM-no-sg,formula_Pr3Ag_gen_5729_relaxed__1_relaxed.cif,-0.00031273812,-1.349413478789356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Ag_gen_5729_relaxed__1_relaxed.cif,-0.022908136,Pr3Ag_gen_5729_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_RbLa3(DySe3)2_gen_35_relaxed__1_relaxed.cif,0.99851644,-1.5377057112985468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLa3(DySe3)2_gen_35_relaxed__1_relaxed.cif,-2.1390274,RbLa3(DySe3)2_gen_35_relaxed__1,4.363636363636363,1.1499191491521379
CrystalLLM-no-sg,formula_Rb4Al2GaGeTe8_gen_5389_relaxed__1_relaxed.cif,0.9991547,-0.1245730744762548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Al2GaGeTe8_gen_5389_relaxed__1_relaxed.cif,-0.8564162,Rb4Al2GaGeTe8_gen_5389_relaxed__1,3.0,1.224744871391589
CrystalLLM-no-sg,formula_PrDy3(YBi3)2_gen_974_relaxed__1_relaxed.cif,-0.0009590462,-0.5425186691542861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy3(YBi3)2_gen_974_relaxed__1_relaxed.cif,-0.66709864,PrDy3(YBi3)2_gen_974_relaxed__1,5.384615384615385,1.942973990817706
CrystalLLM-no-sg,formula_RhS2_gen_3085_relaxed__1_relaxed.cif,0.0024323165,-0.1724874992883065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RhS2_gen_3085_relaxed__1_relaxed.cif,-0.7331681,RhS2_gen_3085_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_RbLaBe2F8_gen_5278_relaxed__1_relaxed.cif,1.0001502,-2.3111756029063653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLaBe2F8_gen_5278_relaxed__1_relaxed.cif,-3.7744942,RbLaBe2F8_gen_5278_relaxed__1,2.8333333333333335,3.210226714043037
CrystalLLM-no-sg,formula_ReOsO12_gen_4544_relaxed__1_relaxed.cif,-0.00048488379,-1.763882636819235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReOsO12_gen_4544_relaxed__1_relaxed.cif,-1.2541574,ReOsO12_gen_4544_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_PrNiP_gen_2281_relaxed__1_relaxed.cif,-0.0014601275,-9.874362834225117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNiP_gen_2281_relaxed__1_relaxed.cif,-1.1519088,PrNiP_gen_2281_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Pr4OsC4_gen_7465_relaxed__1_relaxed.cif,-0.00023831055,-9.14238446033568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4OsC4_gen_7465_relaxed__1_relaxed.cif,0.2089527,Pr4OsC4_gen_7465_relaxed__1,4.222222222222222,2.4845199749997664
CrystalLLM-no-sg,formula_RbNa4Hg5_gen_5282_relaxed__1_relaxed.cif,-0.0012677163,-1.8538842749941435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa4Hg5_gen_5282_relaxed__1_relaxed.cif,-0.16781437,RbNa4Hg5_gen_5282_relaxed__1,3.0,1.6583123951777
CrystalLLM-no-sg,formula_Pr3SmY3S8_gen_7632_relaxed__1_relaxed.cif,1.0000064,-3.900812900729326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3SmY3S8_gen_7632_relaxed__1_relaxed.cif,-2.2103562,Pr3SmY3S8_gen_7632_relaxed__1,2.933333333333333,1.4817407180595248
CrystalLLM-no-sg,formula_RbCuAu2I5_gen_6984_relaxed__1_relaxed.cif,-0.00070714206,-1.5835155169893211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCuAu2I5_gen_6984_relaxed__1_relaxed.cif,-0.4999777,RbCuAu2I5_gen_6984_relaxed__1,1.875,2.315032397181517
CrystalLLM-no-sg,formula_Sc2ZnPb3_gen_8938_relaxed__1_relaxed.cif,-0.0017479807,-1.6141363583090016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2ZnPb3_gen_8938_relaxed__1_relaxed.cif,-0.23547427,Sc2ZnPb3_gen_8938_relaxed__1,7.833333333333333,3.077697552103231
CrystalLLM-no-sg,formula_Pr6Bi2Os_gen_219_relaxed__1_relaxed.cif,-0.0011945441,-6.10664687189027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Bi2Os_gen_219_relaxed__1_relaxed.cif,-0.48203677,Pr6Bi2Os_gen_219_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_Rb3CeTl3F8_gen_4487_relaxed__1_relaxed.cif,0.99755776,-0.9898840208833736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3CeTl3F8_gen_4487_relaxed__1_relaxed.cif,-2.8622541,Rb3CeTl3F8_gen_4487_relaxed__1,5.066666666666666,4.552898954390366
CrystalLLM-no-sg,formula_Pr5HoEr2Tm3_gen_10863_relaxed__1_relaxed.cif,-0.0009831972,-1.2534457982149958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5HoEr2Tm3_gen_10863_relaxed__1_relaxed.cif,-0.6294101,Pr5HoEr2Tm3_gen_10863_relaxed__1,3.875,2.027159342528357
CrystalLLM-no-sg,formula_Rb2Pt3_gen_3375_relaxed__1_relaxed.cif,-0.0053322613,-1.1611249253461262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Pt3_gen_3375_relaxed__1_relaxed.cif,-0.0180552,Rb2Pt3_gen_3375_relaxed__1,6.0,2.449489742783178
CrystalLLM-no-sg,formula_RbTlIn_gen_1569_relaxed__1_relaxed.cif,-0.0008007996,-1.055263499059405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTlIn_gen_1569_relaxed__1_relaxed.cif,-0.10908972,RbTlIn_gen_1569_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-no-sg,formula_RbLiSe2_gen_6272_relaxed__1_relaxed.cif,-0.002740603,-2.947096850505752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiSe2_gen_6272_relaxed__1_relaxed.cif,-1.0393491,RbLiSe2_gen_6272_relaxed__1,4.75,2.8613807855648994
CrystalLLM-no-sg,formula_Rb2Pb3Au7_gen_8764_relaxed__1_relaxed.cif,-0.00071295723,-1.569535259362171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Pb3Au7_gen_8764_relaxed__1_relaxed.cif,0.00015890598,Rb2Pb3Au7_gen_8764_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Rb4BrCl3_gen_1458_relaxed__1_relaxed.cif,0.99904287,-0.3694997458951201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4BrCl3_gen_1458_relaxed__1_relaxed.cif,-1.8745164,Rb4BrCl3_gen_1458_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_Sc2IrRh_gen_5297_relaxed__1_relaxed.cif,-0.00027883798,-7.464970769056283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2IrRh_gen_5297_relaxed__1_relaxed.cif,-1.0181059,Sc2IrRh_gen_5297_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pr5Cd_gen_11405_relaxed__1_relaxed.cif,-0.0004208237,-1.212011133585974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Cd_gen_11405_relaxed__1_relaxed.cif,0.029667735,Pr5Cd_gen_11405_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Rb6H3Au2Br_gen_4215_relaxed__1_relaxed.cif,0.0025268644,-25.32271670358401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb6H3Au2Br_gen_4215_relaxed__1_relaxed.cif,-0.5780844,Rb6H3Au2Br_gen_4215_relaxed__1,3.2,2.2715633383201093
CrystalLLM-no-sg,formula_Rb3Ba2TeO6_gen_7685_relaxed__1_relaxed.cif,0.9985558,-10.215208328708924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Ba2TeO6_gen_7685_relaxed__1_relaxed.cif,-1.4738479,Rb3Ba2TeO6_gen_7685_relaxed__1,2.3333333333333335,1.7480147469502525
CrystalLLM-no-sg,formula_Rb2LiTlBr4_gen_4994_relaxed__1_relaxed.cif,0.99654734,-1.4427713519641865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2LiTlBr4_gen_4994_relaxed__1_relaxed.cif,-1.415542,Rb2LiTlBr4_gen_4994_relaxed__1,2.2857142857142856,1.5779087167410375
CrystalLLM-no-sg,formula_PrNdDy5Er_gen_8582_relaxed__1_relaxed.cif,-0.0007914826,-1.4066095715455365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdDy5Er_gen_8582_relaxed__1_relaxed.cif,0.3228436,PrNdDy5Er_gen_8582_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Rb3Na13Pb4_gen_6614_relaxed__1_relaxed.cif,-0.0026468523,-1.8122703458906226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Na13Pb4_gen_6614_relaxed__1_relaxed.cif,-0.21379559,Rb3Na13Pb4_gen_6614_relaxed__1,6.0,3.625307868699863
CrystalLLM-no-sg,formula_Pr3Co2Si7_gen_7972_relaxed__1_relaxed.cif,0.0005267486,-4.195940098351759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Co2Si7_gen_7972_relaxed__1_relaxed.cif,0.010982916,Pr3Co2Si7_gen_7972_relaxed__1,2.727272727272727,1.6006197146962737
CrystalLLM-no-sg,formula_PrHo2In_gen_11499_relaxed__1_relaxed.cif,-0.0006849691,-2.7737742354158548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHo2In_gen_11499_relaxed__1_relaxed.cif,0.96975434,PrHo2In_gen_11499_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr3Mg2Tl_gen_8315_relaxed__1_relaxed.cif,-0.00027674437,-6.808877353571249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Mg2Tl_gen_8315_relaxed__1_relaxed.cif,-0.22965018,Pr3Mg2Tl_gen_8315_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sc2SnRh2_gen_11819_relaxed__1_relaxed.cif,3.715232e-05,-1.0259598924207037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2SnRh2_gen_11819_relaxed__1_relaxed.cif,-0.9416729,Sc2SnRh2_gen_11819_relaxed__1,6.4,1.3564659966250536
CrystalLLM-no-sg,formula_PrInPt4_gen_11790_relaxed__1_relaxed.cif,-0.0015216134,-2.035336047197321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrInPt4_gen_11790_relaxed__1_relaxed.cif,-0.6498909,PrInPt4_gen_11790_relaxed__1,8.0,2.0
CrystalLLM-no-sg,formula_Rb2SbPt2_gen_9363_relaxed__1_relaxed.cif,0.99744976,-7.861259905325688e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2SbPt2_gen_9363_relaxed__1_relaxed.cif,-0.37860268,Rb2SbPt2_gen_9363_relaxed__1,6.8,5.075431016179809
CrystalLLM-no-sg,formula_Pr4SmY5Tm2_gen_7232_relaxed__1_relaxed.cif,-0.00080307573,-2.6721171788425675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4SmY5Tm2_gen_7232_relaxed__1_relaxed.cif,1.1988013,Pr4SmY5Tm2_gen_7232_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr8Tl2Os_gen_1235_relaxed__1_relaxed.cif,-0.0011014938,-2.0465078874693856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Tl2Os_gen_1235_relaxed__1_relaxed.cif,-0.10117089,Pr8Tl2Os_gen_1235_relaxed__1,1.5,0.5
CrystalLLM-no-sg,formula_Rb3Dy3YTe8_gen_4375_relaxed__1_relaxed.cif,0.99857736,-1.0777227064760124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Dy3YTe8_gen_4375_relaxed__1_relaxed.cif,-1.3007641,Rb3Dy3YTe8_gen_4375_relaxed__1,2.6666666666666665,1.299572579307862
CrystalLLM-no-sg,formula_PrDyErLu_gen_6955_relaxed__1_relaxed.cif,-0.001118578,-0.5672788140283049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDyErLu_gen_6955_relaxed__1_relaxed.cif,0.017782435,PrDyErLu_gen_6955_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_RbFeHgBr6_gen_11973_relaxed__1_relaxed.cif,0.9959538,-0.8803284073592438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbFeHgBr6_gen_11973_relaxed__1_relaxed.cif,-1.088854,RbFeHgBr6_gen_11973_relaxed__1,2.2222222222222223,2.249828525701843
CrystalLLM-no-sg,formula_RbSr2Mn2O4_gen_3914_relaxed__1_relaxed.cif,-0.0012256056,-6.227973734913133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSr2Mn2O4_gen_3914_relaxed__1_relaxed.cif,-1.9602077,RbSr2Mn2O4_gen_3914_relaxed__1,5.333333333333333,4.055175020198813
CrystalLLM-no-sg,formula_RbTl2GaI4_gen_5928_relaxed__1_relaxed.cif,0.99798083,-0.5666080222190951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl2GaI4_gen_5928_relaxed__1_relaxed.cif,-0.7524278,RbTl2GaI4_gen_5928_relaxed__1,3.5,0.5
CrystalLLM-no-sg,formula_Pr3DyHoEr_gen_799_relaxed__1_relaxed.cif,-0.0007773265,8.759525575831817e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3DyHoEr_gen_799_relaxed__1_relaxed.cif,0.30449668,Pr3DyHoEr_gen_799_relaxed__1,5.2,1.6
CrystalLLM-no-sg,formula_Sc2GaCu_gen_5673_relaxed__1_relaxed.cif,-0.0015378781,-1.0877180148188176e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2GaCu_gen_5673_relaxed__1_relaxed.cif,-0.45386818,Sc2GaCu_gen_5673_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pt_gen_7256_relaxed__1_relaxed.cif,-0.001876533,-0.6040106675231292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt_gen_7256_relaxed__1_relaxed.cif,-0.05935903,Pt_gen_7256_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_PrErAg_gen_6912_relaxed__1_relaxed.cif,-0.00022028387,-1.2066185950042114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrErAg_gen_6912_relaxed__1_relaxed.cif,-0.16745123,PrErAg_gen_6912_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_RbTbZn2F8_gen_5529_relaxed__1_relaxed.cif,0.99987864,-5.699054266785935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTbZn2F8_gen_5529_relaxed__1_relaxed.cif,-3.1265247,RbTbZn2F8_gen_5529_relaxed__1,2.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Rb5(AgCl4)3_gen_2530_relaxed__1_relaxed.cif,0.9979944,-2.408362621591319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb5(AgCl4)3_gen_2530_relaxed__1_relaxed.cif,-1.6172218,Rb5(AgCl4)3_gen_2530_relaxed__1,2.625,1.899835519196333
CrystalLLM-no-sg,formula_Rb4Tl3CdAs4_gen_5445_relaxed__1_relaxed.cif,-0.00072151795,-3.36428493567489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Tl3CdAs4_gen_5445_relaxed__1_relaxed.cif,-0.38133878,Rb4Tl3CdAs4_gen_5445_relaxed__1,5.090909090909091,2.391444806902892
CrystalLLM-no-sg,formula_Pr3Y5Ru2_gen_5863_relaxed__1_relaxed.cif,-0.00038753077,-2.828378563520772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Y5Ru2_gen_5863_relaxed__1_relaxed.cif,-0.028142825,Pr3Y5Ru2_gen_5863_relaxed__1,3.4,1.685229954635272
CrystalLLM-no-sg,formula_Sc(InRh)2_gen_4879_relaxed__1_relaxed.cif,-0.00035336614,-2.510093546505693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc(InRh)2_gen_4879_relaxed__1_relaxed.cif,-0.49939725,Sc(InRh)2_gen_4879_relaxed__1,5.2,1.469693845669907
CrystalLLM-no-sg,formula_Rb2NdGeTe4_gen_6164_relaxed__1_relaxed.cif,-0.00049454346,-1.1827201153464946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NdGeTe4_gen_6164_relaxed__1_relaxed.cif,-0.9928876,Rb2NdGeTe4_gen_6164_relaxed__1,8.0,2.5298221281347035
CrystalLLM-no-sg,formula_Ru3O4F11_gen_8819_relaxed__1_relaxed.cif,0.99891853,-0.5335450212714162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Ru3O4F11_gen_8819_relaxed__1_relaxed.cif,-1.5718061,Ru3O4F11_gen_8819_relaxed__1,1.6666666666666667,0.8692269873603531
CrystalLLM-no-sg,formula_SbPb2Br_gen_8697_relaxed__1_relaxed.cif,-0.001226902,-1.1111387321076598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbPb2Br_gen_8697_relaxed__1_relaxed.cif,-0.37080723,SbPb2Br_gen_8697_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pr4Zn4GaAg_gen_126_relaxed__1_relaxed.cif,-0.0006452352,-0.0386716529070319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Zn4GaAg_gen_126_relaxed__1_relaxed.cif,-0.44607076,Pr4Zn4GaAg_gen_126_relaxed__1,5.833333333333333,4.017323597731316
CrystalLLM-no-sg,formula_Rb3Na2Br5_gen_9282_relaxed__1_relaxed.cif,0.99873066,-0.3183849592976833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Na2Br5_gen_9282_relaxed__1_relaxed.cif,-1.8231332,Rb3Na2Br5_gen_9282_relaxed__1,2.6,2.0591260281974
CrystalLLM-no-sg,formula_RbFeBr4_gen_3480_relaxed__1_relaxed.cif,0.99492943,-1.3893733542736414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbFeBr4_gen_3480_relaxed__1_relaxed.cif,-1.3245577,RbFeBr4_gen_3480_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_Pr8Ru3PtI4_gen_9356_relaxed__1_relaxed.cif,0.0007992722,-0.3001289752627437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Ru3PtI4_gen_9356_relaxed__1_relaxed.cif,-0.9455519,Pr8Ru3PtI4_gen_9356_relaxed__1,3.111111111111111,1.4487116456005886
CrystalLLM-no-sg,formula_RbInBr4_gen_8047_relaxed__1_relaxed.cif,0.99627554,-3.1898724296115035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbInBr4_gen_8047_relaxed__1_relaxed.cif,-1.0463976,RbInBr4_gen_8047_relaxed__1,4.0,2.7688746209726918
CrystalLLM-no-sg,formula_RbPrMgTe3_gen_7889_relaxed__1_relaxed.cif,0.9983045,-0.3173968759075909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbPrMgTe3_gen_7889_relaxed__1_relaxed.cif,-1.1986674,RbPrMgTe3_gen_7889_relaxed__1,3.5714285714285716,2.1285234893930487
CrystalLLM-no-sg,formula_Rb2ScTe3_gen_3271_relaxed__1_relaxed.cif,0.99700963,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2ScTe3_gen_3271_relaxed__1_relaxed.cif,,Rb2ScTe3_gen_3271_relaxed__1,7.2,2.6381811916545836
CrystalLLM-no-sg,formula_RuW2_gen_580_relaxed__1_relaxed.cif,-0.0011382923,-2.604254431707282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RuW2_gen_580_relaxed__1_relaxed.cif,0.022692382,RuW2_gen_580_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Rb3Mn2F7_gen_9025_relaxed__1_relaxed.cif,0.9994353,-5.640424092479969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Mn2F7_gen_9025_relaxed__1_relaxed.cif,-2.1338956,Rb3Mn2F7_gen_9025_relaxed__1,5.714285714285714,1.979486637221574
CrystalLLM-no-sg,formula_PrEu2Mg_gen_7747_relaxed__1_relaxed.cif,-0.0013993084,-2.2629778285023705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrEu2Mg_gen_7747_relaxed__1_relaxed.cif,0.02858086,PrEu2Mg_gen_7747_relaxed__1,9.0,2.1213203435596424
CrystalLLM-no-sg,formula_Pr4GeSBr2_gen_3307_relaxed__1_relaxed.cif,-0.0007802285,-0.0756743965160331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4GeSBr2_gen_3307_relaxed__1_relaxed.cif,-1.6801301,Pr4GeSBr2_gen_3307_relaxed__1,4.625,1.1110243021644486
CrystalLLM-no-sg,formula_PrSmHgAs_gen_5805_relaxed__1_relaxed.cif,-0.0017406121,-1.1002320496153262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmHgAs_gen_5805_relaxed__1_relaxed.cif,-0.93476033,PrSmHgAs_gen_5805_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Rb2Mg3RhF12_gen_3704_relaxed__1_relaxed.cif,-0.0052044317,-3.2411363964033533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Mg3RhF12_gen_3704_relaxed__1_relaxed.cif,-1.7097261,Rb2Mg3RhF12_gen_3704_relaxed__1,2.8,3.3105890714493706
CrystalLLM-no-sg,formula_RhSCl2_gen_2683_relaxed__1_relaxed.cif,0.0005946867,-12.03821508788942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RhSCl2_gen_2683_relaxed__1_relaxed.cif,-0.28213432,RhSCl2_gen_2683_relaxed__1,3.0,1.0
CrystalLLM-no-sg,formula_PrYHo_gen_2976_relaxed__1_relaxed.cif,-0.0010792725,-0.609421138046328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYHo_gen_2976_relaxed__1_relaxed.cif,0.014322996,PrYHo_gen_2976_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr3GaGe3_gen_7949_relaxed__1_relaxed.cif,-0.00016558915,-2.1320628596523568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3GaGe3_gen_7949_relaxed__1_relaxed.cif,-0.63487846,Pr3GaGe3_gen_7949_relaxed__1,3.875,1.6909686573085854
CrystalLLM-no-sg,formula_Rb2AgAuCl6_gen_2764_relaxed__1_relaxed.cif,1.0009339,-0.2013632527565817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2AgAuCl6_gen_2764_relaxed__1_relaxed.cif,-1.4313651,Rb2AgAuCl6_gen_2764_relaxed__1,2.6,2.374868417407584
CrystalLLM-no-sg,formula_Rb2TbSnCl6_gen_6295_relaxed__1_relaxed.cif,1.0013791,-9.954790398091254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TbSnCl6_gen_6295_relaxed__1_relaxed.cif,-2.301805,Rb2TbSnCl6_gen_6295_relaxed__1,3.2,1.98997487421324
CrystalLLM-no-sg,formula_Sc2CoNi_gen_6604_relaxed__1_relaxed.cif,-0.00079335645,2.7009117483426364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2CoNi_gen_6604_relaxed__1_relaxed.cif,-0.43525794,Sc2CoNi_gen_6604_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ReIrRu2_gen_8920_relaxed__1_relaxed.cif,-0.0016362779,-3.40125243730595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReIrRu2_gen_8920_relaxed__1_relaxed.cif,1.2340004,ReIrRu2_gen_8920_relaxed__1,5.0,0.7071067811865476
CrystalLLM-no-sg,formula_RbNbF6_gen_5182_relaxed__1_relaxed.cif,0.9755049,-6.298946564791943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNbF6_gen_5182_relaxed__1_relaxed.cif,-0.33894512,RbNbF6_gen_5182_relaxed__1,3.4285714285714284,3.579989738897619
CrystalLLM-no-sg,formula_Sc2NbAg_gen_3235_relaxed__1_relaxed.cif,0.000373248,-2.926581753488424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2NbAg_gen_3235_relaxed__1_relaxed.cif,-0.059297398,Sc2NbAg_gen_3235_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Sc3P4Rh5_gen_4630_relaxed__1_relaxed.cif,-0.00095320866,-2.959632995635004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3P4Rh5_gen_4630_relaxed__1_relaxed.cif,-1.2209092,Sc3P4Rh5_gen_4630_relaxed__1,4.75,3.191786333700926
CrystalLLM-no-sg,formula_RbErInO3_gen_1430_relaxed__1_relaxed.cif,0.9957367,-3.2233521355676573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbErInO3_gen_1430_relaxed__1_relaxed.cif,-2.6292162,RbErInO3_gen_1430_relaxed__1,4.333333333333333,1.9720265943665387
CrystalLLM-no-sg,formula_Pr3NiOsBr3_gen_3060_relaxed__1_relaxed.cif,0.0023217425,-1.2811844328047366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3NiOsBr3_gen_3060_relaxed__1_relaxed.cif,-1.7432634,Pr3NiOsBr3_gen_3060_relaxed__1,3.111111111111111,1.5947444549341472
CrystalLLM-no-sg,formula_Rb3Tl_gen_10124_relaxed__1_relaxed.cif,-0.0025739223,-0.5913703269447508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Tl_gen_10124_relaxed__1_relaxed.cif,-0.060875252,Rb3Tl_gen_10124_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb2Sb2Au_gen_3136_relaxed__1_relaxed.cif,-0.0030960254,-0.1928433559782283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Sb2Au_gen_3136_relaxed__1_relaxed.cif,-0.57276905,Rb2Sb2Au_gen_3136_relaxed__1,2.8,0.9797958971132713
CrystalLLM-no-sg,formula_Rb3Tl3SnI8_gen_335_relaxed__1_relaxed.cif,0.99711573,-2.005158113570358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Tl3SnI8_gen_335_relaxed__1_relaxed.cif,-0.91794956,Rb3Tl3SnI8_gen_335_relaxed__1,4.533333333333333,1.4544949486180951
CrystalLLM-no-sg,formula_Rb2NaZn2O4_gen_1141_relaxed__1_relaxed.cif,1.0003877,-3.1875280311719423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NaZn2O4_gen_1141_relaxed__1_relaxed.cif,-1.5045754,Rb2NaZn2O4_gen_1141_relaxed__1,3.111111111111111,1.3698697784375504
CrystalLLM-no-sg,formula_ReRh3_gen_637_relaxed__1_relaxed.cif,-0.0016324967,-2.9615147708113563e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReRh3_gen_637_relaxed__1_relaxed.cif,-0.12390599,ReRh3_gen_637_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr7TmRh3_gen_8955_relaxed__1_relaxed.cif,-0.0007389039,-4.467451792094349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr7TmRh3_gen_8955_relaxed__1_relaxed.cif,-0.9643371,Pr7TmRh3_gen_8955_relaxed__1,1.75,1.1636866703140785
CrystalLLM-no-sg,formula_PrEr2TmAs4_gen_8497_relaxed__1_relaxed.cif,-0.0007891916,-2.9762371938449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrEr2TmAs4_gen_8497_relaxed__1_relaxed.cif,-1.1664788,PrEr2TmAs4_gen_8497_relaxed__1,4.75,3.799671038392666
CrystalLLM-no-sg,formula_Pr4PtSCl2_gen_9223_relaxed__1_relaxed.cif,0.0011635795,-2.2031783523623694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4PtSCl2_gen_9223_relaxed__1_relaxed.cif,-1.9748088,Pr4PtSCl2_gen_9223_relaxed__1,6.6,1.7435595774162693
CrystalLLM-no-sg,formula_RuPtW2_gen_160_relaxed__1_relaxed.cif,-0.00094635785,-2.24166856225455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RuPtW2_gen_160_relaxed__1_relaxed.cif,0.7197926,RuPtW2_gen_160_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_RbLiCe2(AgBr6)2_gen_11209_relaxed__1_relaxed.cif,0.99129605,-3.1641321496115364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiCe2(AgBr6)2_gen_11209_relaxed__1_relaxed.cif,-1.5172836,RbLiCe2(AgBr6)2_gen_11209_relaxed__1,1.9,1.7578395831246945
CrystalLLM-no-sg,formula_RbBa2Tl_gen_9143_relaxed__1_relaxed.cif,-0.003185477,-0.5856545037692559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbBa2Tl_gen_9143_relaxed__1_relaxed.cif,-0.23771347,RbBa2Tl_gen_9143_relaxed__1,5.5,1.5
CrystalLLM-no-sg,formula_Pr5Zn2Te_gen_8622_relaxed__1_relaxed.cif,0.0006087087,-0.8293365739085259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Zn2Te_gen_8622_relaxed__1_relaxed.cif,-0.528472,Pr5Zn2Te_gen_8622_relaxed__1,4.666666666666667,2.748737083745107
CrystalLLM-no-sg,formula_PrYHo2_gen_836_relaxed__1_relaxed.cif,-0.0014151484,-2.371259646984325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYHo2_gen_836_relaxed__1_relaxed.cif,1.1496447,PrYHo2_gen_836_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr4GaTe2P_gen_11807_relaxed__1_relaxed.cif,0.0021758303,-1.5621848151298412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4GaTe2P_gen_11807_relaxed__1_relaxed.cif,-1.5039744,Pr4GaTe2P_gen_11807_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-no-sg,formula_PrGe_gen_7502_relaxed__1_relaxed.cif,0.00020639598,-4.306782833378325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrGe_gen_7502_relaxed__1_relaxed.cif,-0.6612451,PrGe_gen_7502_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Rb2CuSb3_gen_7204_relaxed__1_relaxed.cif,-0.0011532307,-3.341179300099557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CuSb3_gen_7204_relaxed__1_relaxed.cif,-0.29828072,Rb2CuSb3_gen_7204_relaxed__1,3.857142857142857,2.8996833043120627
CrystalLLM-no-sg,formula_Pr3FeO6_gen_3300_relaxed__1_relaxed.cif,0.0016633086,-8.65922086266139e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3FeO6_gen_3300_relaxed__1_relaxed.cif,-2.3548028,Pr3FeO6_gen_3300_relaxed__1,3.0,1.8516401995451028
CrystalLLM-no-sg,formula_Rb3TlCd3F8_gen_8060_relaxed__1_relaxed.cif,0.99958956,-0.8041521981080222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3TlCd3F8_gen_8060_relaxed__1_relaxed.cif,-2.7229831,Rb3TlCd3F8_gen_8060_relaxed__1,2.1538461538461537,1.6569737868106167
CrystalLLM-no-sg,formula_Sb2Au_gen_5401_relaxed__1_relaxed.cif,-0.00077690184,-0.7537852351092287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sb2Au_gen_5401_relaxed__1_relaxed.cif,0.1936278,Sb2Au_gen_5401_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_PrEuHgPb_gen_11257_relaxed__1_relaxed.cif,-0.0013501979,-1.8554628658745649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrEuHgPb_gen_11257_relaxed__1_relaxed.cif,-0.2998963,PrEuHgPb_gen_11257_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_RbNaIn3Ga_gen_5405_relaxed__1_relaxed.cif,-0.0013964996,-0.9831758240455268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNaIn3Ga_gen_5405_relaxed__1_relaxed.cif,-0.14711961,RbNaIn3Ga_gen_5405_relaxed__1,7.166666666666667,2.192157739660984
CrystalLLM-no-sg,formula_RbTl2MoBr8_gen_3816_relaxed__1_relaxed.cif,-0.0016464293,-2.364003127325962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl2MoBr8_gen_3816_relaxed__1_relaxed.cif,-0.74068224,RbTl2MoBr8_gen_3816_relaxed__1,3.0,1.8257418583505538
CrystalLLM-no-sg,formula_PrSm3Tl4_gen_1851_relaxed__1_relaxed.cif,-0.00041476637,-6.802528137672071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm3Tl4_gen_1851_relaxed__1_relaxed.cif,-0.2986459,PrSm3Tl4_gen_1851_relaxed__1,9.0,3.968626966596886
CrystalLLM-no-sg,formula_RbCdSnAu2_gen_11908_relaxed__1_relaxed.cif,0.0013135113,-2.6194578539190045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCdSnAu2_gen_11908_relaxed__1_relaxed.cif,-0.22914563,RbCdSnAu2_gen_11908_relaxed__1,5.4,2.5768197453450252
CrystalLLM-no-sg,formula_Rb2AgSn2Se7_gen_270_relaxed__1_relaxed.cif,0.9993361,-1.1164974856453815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2AgSn2Se7_gen_270_relaxed__1_relaxed.cif,-0.61746967,Rb2AgSn2Se7_gen_270_relaxed__1,3.8333333333333335,2.153807997220014
CrystalLLM-no-sg,formula_PrDy3H_gen_7277_relaxed__1_relaxed.cif,-8.4828585e-05,-2.456170597077251e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy3H_gen_7277_relaxed__1_relaxed.cif,-0.21066171,PrDy3H_gen_7277_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Pr7Nd2HoEr2_gen_110_relaxed__1_relaxed.cif,-0.0008938238,-0.9720020383997284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr7Nd2HoEr2_gen_110_relaxed__1_relaxed.cif,0.11408475,Pr7Nd2HoEr2_gen_110_relaxed__1,5.666666666666667,3.34995854037363
CrystalLLM-no-sg,formula_RbNaAgBr3_gen_1209_relaxed__1_relaxed.cif,0.9984623,-0.1656528155677324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNaAgBr3_gen_1209_relaxed__1_relaxed.cif,-1.4371771,RbNaAgBr3_gen_1209_relaxed__1,2.7142857142857144,1.4846149779161806
CrystalLLM-no-sg,formula_RbNd5S6_gen_4719_relaxed__1_relaxed.cif,0.9993299,-0.0059432035611355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNd5S6_gen_4719_relaxed__1_relaxed.cif,-1.7627696,RbNd5S6_gen_4719_relaxed__1,3.6,1.2
CrystalLLM-no-sg,formula_PrHoGaAg_gen_271_relaxed__1_relaxed.cif,-0.0011908337,-2.597210052617611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHoGaAg_gen_271_relaxed__1_relaxed.cif,0.3253697,PrHoGaAg_gen_271_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Pr5Nd6Y2In3_gen_10399_relaxed__1_relaxed.cif,-0.000663314,-1.6390563544128411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Nd6Y2In3_gen_10399_relaxed__1_relaxed.cif,0.71334183,Pr5Nd6Y2In3_gen_10399_relaxed__1,4.5,1.8027756377319946
CrystalLLM-no-sg,formula_PrGeRu2C_gen_11903_relaxed__1_relaxed.cif,-0.0016941167,-1.9663712482664133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrGeRu2C_gen_11903_relaxed__1_relaxed.cif,-0.22557005,PrGeRu2C_gen_11903_relaxed__1,2.6,1.2
CrystalLLM-no-sg,formula_PrSn3Rh_gen_2889_relaxed__1_relaxed.cif,0.0002876483,-0.053409638499815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSn3Rh_gen_2889_relaxed__1_relaxed.cif,-0.59036577,PrSn3Rh_gen_2889_relaxed__1,4.6,4.409081537009721
CrystalLLM-no-sg,formula_Pr3EuMgTi3O12_gen_992_relaxed__1_relaxed.cif,0.902936,-3.0260819827711427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3EuMgTi3O12_gen_992_relaxed__1_relaxed.cif,-3.5000746,Pr3EuMgTi3O12_gen_992_relaxed__1,2.5,1.5652475842498528
CrystalLLM-no-sg,formula_PrDyErCd_gen_994_relaxed__1_relaxed.cif,-0.0011579357,-1.1429388368212927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDyErCd_gen_994_relaxed__1_relaxed.cif,0.03591442,PrDyErCd_gen_994_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Pr3Ho3Sc2_gen_1634_relaxed__1_relaxed.cif,-0.0017453507,-1.0748686273602593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Ho3Sc2_gen_1634_relaxed__1_relaxed.cif,0.024244353,Pr3Ho3Sc2_gen_1634_relaxed__1,11.0,0.8660254037844386
CrystalLLM-no-sg,formula_Rb2Tl3(CuCl4)3_gen_3781_relaxed__1_relaxed.cif,0.009012528,-5.246655424103069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Tl3(CuCl4)3_gen_3781_relaxed__1_relaxed.cif,-0.95897293,Rb2Tl3(CuCl4)3_gen_3781_relaxed__1,2.4,1.4628738838327795
CrystalLLM-no-sg,formula_PrNdZnCu_gen_10860_relaxed__1_relaxed.cif,-0.00094617903,-3.574854970509384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdZnCu_gen_10860_relaxed__1_relaxed.cif,0.34752372,PrNdZnCu_gen_10860_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_RbVAgS4_gen_11214_relaxed__1_relaxed.cif,0.9976795,-0.9421285727159744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbVAgS4_gen_11214_relaxed__1_relaxed.cif,-0.92769635,RbVAgS4_gen_11214_relaxed__1,2.4285714285714284,1.3997084244475304
CrystalLLM-no-sg,formula_Rb2NaHg_gen_373_relaxed__1_relaxed.cif,-0.0007573515,-8.345355237008901e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NaHg_gen_373_relaxed__1_relaxed.cif,-0.13201319,Rb2NaHg_gen_373_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Rb2LaErSe4_gen_11701_relaxed__1_relaxed.cif,-0.00037320703,-1.5216110839678978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2LaErSe4_gen_11701_relaxed__1_relaxed.cif,-1.3993359,Rb2LaErSe4_gen_11701_relaxed__1,6.6,1.2
CrystalLLM-no-sg,formula_RbErCuSe3_gen_1279_relaxed__1_relaxed.cif,1.0003334,-7.150272112378519e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbErCuSe3_gen_1279_relaxed__1_relaxed.cif,-1.4024055,RbErCuSe3_gen_1279_relaxed__1,3.8333333333333335,2.0344259359556176
CrystalLLM-no-sg,formula_Sb9Pd2Rh3_gen_10151_relaxed__1_relaxed.cif,-0.00034160912,-0.0177461530859359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sb9Pd2Rh3_gen_10151_relaxed__1_relaxed.cif,-0.55205655,Sb9Pd2Rh3_gen_10151_relaxed__1,5.5,2.179449471770337
CrystalLLM-no-sg,formula_PrMg6Tl7_gen_2490_relaxed__1_relaxed.cif,-0.0011862889,-1.3017083119999768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrMg6Tl7_gen_2490_relaxed__1_relaxed.cif,0.0042726994,PrMg6Tl7_gen_2490_relaxed__1,7.6,1.7435595774162693
CrystalLLM-no-sg,formula_Pr8TeIr(RhBr2)2_gen_8189_relaxed__1_relaxed.cif,0.0009828992,-0.5378446319080796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8TeIr(RhBr2)2_gen_8189_relaxed__1_relaxed.cif,-1.4089305,Pr8TeIr(RhBr2)2_gen_8189_relaxed__1,3.5384615384615383,2.3076923076923075
CrystalLLM-no-sg,formula_SbPtSe_gen_11015_relaxed__1_relaxed.cif,-0.00083303824,-1.0363491678751616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbPtSe_gen_11015_relaxed__1_relaxed.cif,-0.76370025,SbPtSe_gen_11015_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Rb4Ag2PdBr11_gen_4287_relaxed__1_relaxed.cif,0.99916863,-5.5080776128640644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Ag2PdBr11_gen_4287_relaxed__1_relaxed.cif,-1.2524847,Rb4Ag2PdBr11_gen_4287_relaxed__1,2.823529411764706,2.3322620707763537
CrystalLLM-no-sg,formula_Rb7CuO4_gen_9610_relaxed__1_relaxed.cif,0.00065803155,-0.78537466587618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb7CuO4_gen_9610_relaxed__1_relaxed.cif,-1.1702161,Rb7CuO4_gen_9610_relaxed__1,4.8,2.5219040425836985
CrystalLLM-no-sg,formula_Rb2GeHO4_gen_8852_relaxed__1_relaxed.cif,0.99816513,-0.7586749836871749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2GeHO4_gen_8852_relaxed__1_relaxed.cif,-1.6564999,Rb2GeHO4_gen_8852_relaxed__1,2.0,1.4907119849998598
CrystalLLM-no-sg,formula_RbSnAu2_gen_10635_relaxed__1_relaxed.cif,0.002110403,-2.087229720246832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSnAu2_gen_10635_relaxed__1_relaxed.cif,-0.1352666,RbSnAu2_gen_10635_relaxed__1,2.5,2.0615528128088303
CrystalLLM-no-sg,formula_RbLi2GaI6_gen_10840_relaxed__1_relaxed.cif,0.9986737,-2.285898234222569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLi2GaI6_gen_10840_relaxed__1_relaxed.cif,-1.0188197,RbLi2GaI6_gen_10840_relaxed__1,2.2,0.7483314773547883
CrystalLLM-no-sg,formula_RbPr2AgSe4_gen_1106_relaxed__1_relaxed.cif,0.99990666,-1.819778406002334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbPr2AgSe4_gen_1106_relaxed__1_relaxed.cif,-1.685537,RbPr2AgSe4_gen_1106_relaxed__1,4.0,0.7071067811865476
CrystalLLM-no-sg,formula_PrAu5_gen_725_relaxed__1_relaxed.cif,0.0006042756,-1.7857861556733232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrAu5_gen_725_relaxed__1_relaxed.cif,-0.47387284,PrAu5_gen_725_relaxed__1,7.0,1.0
CrystalLLM-no-sg,formula_ReIrRh3_gen_4051_relaxed__1_relaxed.cif,-0.0019211918,-4.834620697238885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReIrRh3_gen_4051_relaxed__1_relaxed.cif,0.9209486,ReIrRh3_gen_4051_relaxed__1,6.0,1.2649110640673518
CrystalLLM-no-sg,formula_RbZrS2_gen_10589_relaxed__1_relaxed.cif,0.00045415014,-1.502883866735273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbZrS2_gen_10589_relaxed__1_relaxed.cif,-1.8239132,RbZrS2_gen_10589_relaxed__1,4.5,1.5
CrystalLLM-no-sg,formula_PrZnIn5_gen_10181_relaxed__1_relaxed.cif,-0.0001777783,3.517620620749497e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrZnIn5_gen_10181_relaxed__1_relaxed.cif,-0.29996896,PrZnIn5_gen_10181_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-no-sg,formula_Sc2ZnCu_gen_5884_relaxed__1_relaxed.cif,-0.0013353527,-9.224908308276893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2ZnCu_gen_5884_relaxed__1_relaxed.cif,-0.32095522,Sc2ZnCu_gen_5884_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pr6C3SeS2_gen_5827_relaxed__1_relaxed.cif,0.0002648495,-6.83624648241004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6C3SeS2_gen_5827_relaxed__1_relaxed.cif,-0.93165076,Pr6C3SeS2_gen_5827_relaxed__1,3.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Rb5NaPb2_gen_6542_relaxed__1_relaxed.cif,-0.0012127757,-0.6140693166111602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb5NaPb2_gen_6542_relaxed__1_relaxed.cif,-0.16494991,Rb5NaPb2_gen_6542_relaxed__1,4.285714285714286,3.4522988495984492
CrystalLLM-no-sg,formula_Sc(HRh)2_gen_3933_relaxed__1_relaxed.cif,-0.0012863949,-0.9622054877168532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc(HRh)2_gen_3933_relaxed__1_relaxed.cif,-0.59521055,Sc(HRh)2_gen_3933_relaxed__1,3.6,0.8
CrystalLLM-no-sg,formula_RbB2Pt3_gen_11287_relaxed__1_relaxed.cif,-0.0022756346,-7.444166518980424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbB2Pt3_gen_11287_relaxed__1_relaxed.cif,0.054059356,RbB2Pt3_gen_11287_relaxed__1,4.333333333333333,1.3743685418725535
CrystalLLM-no-sg,formula_Rb2SeBr7_gen_4329_relaxed__1_relaxed.cif,0.9965248,-1.191928350100941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2SeBr7_gen_4329_relaxed__1_relaxed.cif,-1.4046879,Rb2SeBr7_gen_4329_relaxed__1,3.4,2.615339366124404
CrystalLLM-no-sg,formula_RbIn(BiS2)2_gen_2010_relaxed__1_relaxed.cif,0.99950016,-0.3576227516586881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbIn(BiS2)2_gen_2010_relaxed__1_relaxed.cif,-0.8528986,RbIn(BiS2)2_gen_2010_relaxed__1,2.125,0.9270248108869579
CrystalLLM-no-sg,formula_ReNiB_gen_10007_relaxed__1_relaxed.cif,-0.0008137338,-2.3275669241017534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReNiB_gen_10007_relaxed__1_relaxed.cif,-0.29154676,ReNiB_gen_10007_relaxed__1,6.0,1.4142135623730951
CrystalLLM-no-sg,formula_Rb2ErTmO4_gen_10245_relaxed__1_relaxed.cif,0.0005399063,-8.385056821030918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2ErTmO4_gen_10245_relaxed__1_relaxed.cif,-1.8704697,Rb2ErTmO4_gen_10245_relaxed__1,5.8,1.32664991614216
CrystalLLM-no-sg,formula_Rb2TmHg3F12_gen_2953_relaxed__1_relaxed.cif,0.99866605,-5.070794984320574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TmHg3F12_gen_2953_relaxed__1_relaxed.cif,-2.7019706,Rb2TmHg3F12_gen_2953_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_PrTmTeAs_gen_2169_relaxed__1_relaxed.cif,7.574633e-05,-1.3243518710691622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTmTeAs_gen_2169_relaxed__1_relaxed.cif,-0.7214458,PrTmTeAs_gen_2169_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Rb2Ag5Br8_gen_3244_relaxed__1_relaxed.cif,0.0008706823,-0.5417079812575073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Ag5Br8_gen_3244_relaxed__1_relaxed.cif,-0.87253964,Rb2Ag5Br8_gen_3244_relaxed__1,2.5,1.4142135623730951
CrystalLLM-no-sg,formula_RbVZnF6_gen_6790_relaxed__1_relaxed.cif,0.9921684,-9.045470109157169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbVZnF6_gen_6790_relaxed__1_relaxed.cif,-2.5780387,RbVZnF6_gen_6790_relaxed__1,4.0,1.0
CrystalLLM-no-sg,formula_Rb2AlInTe4_gen_524_relaxed__1_relaxed.cif,-0.0031976923,-6.354277867566994e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2AlInTe4_gen_524_relaxed__1_relaxed.cif,-0.8476032,Rb2AlInTe4_gen_524_relaxed__1,3.125,1.3635890143294642
CrystalLLM-no-sg,formula_Rb2LiSnCl6_gen_10625_relaxed__1_relaxed.cif,1.0045849,-4.3457086850011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2LiSnCl6_gen_10625_relaxed__1_relaxed.cif,-1.9423414,Rb2LiSnCl6_gen_10625_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_RbHoVCl6_gen_4984_relaxed__1_relaxed.cif,0.005484771,-1.2017026105151926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHoVCl6_gen_4984_relaxed__1_relaxed.cif,-2.2284632,RbHoVCl6_gen_4984_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Rb2Sc2GaS6_gen_9679_relaxed__1_relaxed.cif,0.999264,-1.8636567451427528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Sc2GaS6_gen_9679_relaxed__1_relaxed.cif,-1.7440605,Rb2Sc2GaS6_gen_9679_relaxed__1,3.272727272727273,1.8136306675690912
CrystalLLM-no-sg,formula_RbCa2Zn_gen_1348_relaxed__1_relaxed.cif,-0.002819337,-1.428439684183246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCa2Zn_gen_1348_relaxed__1_relaxed.cif,-0.7824576,RbCa2Zn_gen_1348_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_PrYAgPt_gen_2814_relaxed__1_relaxed.cif,-0.0008931346,-2.538201332809885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYAgPt_gen_2814_relaxed__1_relaxed.cif,-0.09178548,PrYAgPt_gen_2814_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrYHoTl_gen_11835_relaxed__1_relaxed.cif,-0.00087563694,-1.6178926236513274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYHoTl_gen_11835_relaxed__1_relaxed.cif,0.041977674,PrYHoTl_gen_11835_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Pr7Y3Au2_gen_9166_relaxed__1_relaxed.cif,-0.0014759377,-1.6802660494106654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr7Y3Au2_gen_9166_relaxed__1_relaxed.cif,-0.1942736,Pr7Y3Au2_gen_9166_relaxed__1,6.0,2.7688746209726918
CrystalLLM-no-sg,formula_Pr3Mg4CdSn4_gen_7681_relaxed__1_relaxed.cif,1.0561198e-05,-2.299024143462883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Mg4CdSn4_gen_7681_relaxed__1_relaxed.cif,-0.41520485,Pr3Mg4CdSn4_gen_7681_relaxed__1,6.454545454545454,1.7248787237282068
CrystalLLM-no-sg,formula_Rb3Tl8Hg5_gen_8272_relaxed__1_relaxed.cif,4.9620867e-06,-0.3655004111721079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Tl8Hg5_gen_8272_relaxed__1_relaxed.cif,-0.12114237,Rb3Tl8Hg5_gen_8272_relaxed__1,5.533333333333333,1.6275407487644937
CrystalLLM-no-sg,formula_RbTl(PBr3)2_gen_10136_relaxed__1_relaxed.cif,0.99679184,-0.0890514334489413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl(PBr3)2_gen_10136_relaxed__1_relaxed.cif,-0.9648056,RbTl(PBr3)2_gen_10136_relaxed__1,2.1,1.044030650891055
CrystalLLM-no-sg,formula_PrHfRh2_gen_356_relaxed__1_relaxed.cif,-0.0022154227,9.849926132317824e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHfRh2_gen_356_relaxed__1_relaxed.cif,-0.70082426,PrHfRh2_gen_356_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_RbTl2InHg_gen_11135_relaxed__1_relaxed.cif,-0.00028200448,-1.089379347050747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl2InHg_gen_11135_relaxed__1_relaxed.cif,-0.0996641,RbTl2InHg_gen_11135_relaxed__1,2.4,0.8000000000000002
CrystalLLM-no-sg,formula_Rb2HoTe3_gen_290_relaxed__1_relaxed.cif,0.9986639,-2.286925182508193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2HoTe3_gen_290_relaxed__1_relaxed.cif,-1.1719753,Rb2HoTe3_gen_290_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-no-sg,formula_PrNdMgAl_gen_3929_relaxed__1_relaxed.cif,4.1276217e-05,-5.176067530160232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdMgAl_gen_3929_relaxed__1_relaxed.cif,-0.19146806,PrNdMgAl_gen_3929_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_PrNd_gen_1174_relaxed__1_relaxed.cif,-0.000540033,2.8776029706688883e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd_gen_1174_relaxed__1_relaxed.cif,0.013583794,PrNd_gen_1174_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pt2Rh_gen_3991_relaxed__1_relaxed.cif,-0.0004191175,-9.467673262483373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt2Rh_gen_3991_relaxed__1_relaxed.cif,-0.021530256,Pt2Rh_gen_3991_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr4Sb3O11_gen_3223_relaxed__1_relaxed.cif,0.9985225,-0.2144162640435886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Sb3O11_gen_3223_relaxed__1_relaxed.cif,-2.7038336,Pr4Sb3O11_gen_3223_relaxed__1,2.263157894736842,1.5163010832513613
CrystalLLM-no-sg,formula_Rb2MgHS2_gen_2893_relaxed__1_relaxed.cif,1.0002445,-39.04911740296236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2MgHS2_gen_2893_relaxed__1_relaxed.cif,-1.1552093,Rb2MgHS2_gen_2893_relaxed__1,2.1666666666666665,1.0671873729054748
CrystalLLM-no-sg,formula_Sc2(BIr)3_gen_3674_relaxed__1_relaxed.cif,0.00021968037,-1.8193203420104187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2(BIr)3_gen_3674_relaxed__1_relaxed.cif,-0.7721627,Sc2(BIr)3_gen_3674_relaxed__1,2.4,1.2000000000000002
CrystalLLM-no-sg,formula_RbIn6Au_gen_9601_relaxed__1_relaxed.cif,-0.0022204295,-1.0124850450091949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbIn6Au_gen_9601_relaxed__1_relaxed.cif,-0.17727773,RbIn6Au_gen_9601_relaxed__1,6.75,3.6314597615834874
CrystalLLM-no-sg,formula_Sc2Fe3Si5_gen_2826_relaxed__1_relaxed.cif,-0.00055383146,-2.220758079277625e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Fe3Si5_gen_2826_relaxed__1_relaxed.cif,-0.6284725,Sc2Fe3Si5_gen_2826_relaxed__1,6.4,1.019803902718557
CrystalLLM-no-sg,formula_RbNdGeSeS2_gen_6380_relaxed__1_relaxed.cif,0.9983125,-0.0925833723825787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNdGeSeS2_gen_6380_relaxed__1_relaxed.cif,-1.4946058,RbNdGeSeS2_gen_6380_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-no-sg,formula_PrSm3(DyEr2)4_gen_4077_relaxed__1_relaxed.cif,-0.0008255951,-0.602769114405386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm3(DyEr2)4_gen_4077_relaxed__1_relaxed.cif,0.021681428,PrSm3(DyEr2)4_gen_4077_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr3NiI2_gen_2014_relaxed__1_relaxed.cif,-0.00023271516,-0.5816505500818658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3NiI2_gen_2014_relaxed__1_relaxed.cif,-0.8674785,Pr3NiI2_gen_2014_relaxed__1,5.0,1.4142135623730951
CrystalLLM-no-sg,formula_RbMgAgO2_gen_11339_relaxed__1_relaxed.cif,0.56710255,-0.8928906603495266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbMgAgO2_gen_11339_relaxed__1_relaxed.cif,-1.4003274,RbMgAgO2_gen_11339_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_Rb3SmAg2I9_gen_7691_relaxed__1_relaxed.cif,-0.0020877495,-2.095230708247343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3SmAg2I9_gen_7691_relaxed__1_relaxed.cif,-1.5733895,Rb3SmAg2I9_gen_7691_relaxed__1,3.933333333333333,3.1297852251481335
CrystalLLM-no-sg,formula_PrDyRu_gen_8210_relaxed__1_relaxed.cif,-0.000703197,-1.8204103783573693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDyRu_gen_8210_relaxed__1_relaxed.cif,-0.10433012,PrDyRu_gen_8210_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Rb2HgPdPb2_gen_6576_relaxed__1_relaxed.cif,0.0005217977,-2.7276079740646897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2HgPdPb2_gen_6576_relaxed__1_relaxed.cif,-0.017339796,Rb2HgPdPb2_gen_6576_relaxed__1,5.333333333333333,4.2295258468165065
CrystalLLM-no-sg,formula_Pr7TmRh2_gen_6812_relaxed__1_relaxed.cif,-0.0011167452,-2.999268572205913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr7TmRh2_gen_6812_relaxed__1_relaxed.cif,-0.36317664,Pr7TmRh2_gen_6812_relaxed__1,5.75,1.479019945774904
CrystalLLM-no-sg,formula_RbSr2_gen_3455_relaxed__1_relaxed.cif,-0.0027014166,-0.0528511724953414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSr2_gen_3455_relaxed__1_relaxed.cif,-0.027794734,RbSr2_gen_3455_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sc2ZnPd_gen_58_relaxed__1_relaxed.cif,-0.0009924434,-1.0241727222975605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2ZnPd_gen_58_relaxed__1_relaxed.cif,-0.63929224,Sc2ZnPd_gen_58_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pt5Pb_gen_345_relaxed__1_relaxed.cif,0.00044264644,-1.5965683361255534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt5Pb_gen_345_relaxed__1_relaxed.cif,-0.011674762,Pt5Pb_gen_345_relaxed__1,6.0,1.5275252316519468
CrystalLLM-no-sg,formula_RbOs2O7_gen_11259_relaxed__1_relaxed.cif,0.9972117,-0.8580012783196158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbOs2O7_gen_11259_relaxed__1_relaxed.cif,-1.166399,RbOs2O7_gen_11259_relaxed__1,1.8,1.469693845669907
CrystalLLM-no-sg,formula_ReClO3_gen_1903_relaxed__1_relaxed.cif,-0.0015413016,-1.627588828820051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReClO3_gen_1903_relaxed__1_relaxed.cif,-1.6299803,ReClO3_gen_1903_relaxed__1,1.25,0.4330127018922193
CrystalLLM-no-sg,formula_RbTl2Cd_gen_3153_relaxed__1_relaxed.cif,-0.0018010661,-0.0488228224166588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl2Cd_gen_3153_relaxed__1_relaxed.cif,-0.115632474,RbTl2Cd_gen_3153_relaxed__1,5.0,4.123105625617661
CrystalLLM-no-sg,formula_RbHO_gen_4062_relaxed__1_relaxed.cif,1.0009444,-4.716600238415937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHO_gen_4062_relaxed__1_relaxed.cif,-1.5083702,RbHO_gen_4062_relaxed__1,2.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_RhSe2_gen_2269_relaxed__1_relaxed.cif,-0.0018337816,-2.368958633903922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RhSe2_gen_2269_relaxed__1_relaxed.cif,-0.5253455,RhSe2_gen_2269_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_PrNd2DyY4_gen_5279_relaxed__1_relaxed.cif,-0.00042843074,-2.53511404254235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd2DyY4_gen_5279_relaxed__1_relaxed.cif,1.1981654,PrNd2DyY4_gen_5279_relaxed__1,2.8,1.8330302779823362
CrystalLLM-no-sg,formula_Rb2Na3TlBr6_gen_7981_relaxed__1_relaxed.cif,0.9967607,-0.6765572924854886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Na3TlBr6_gen_7981_relaxed__1_relaxed.cif,-1.5304291,Rb2Na3TlBr6_gen_7981_relaxed__1,4.2,2.85657137141714
CrystalLLM-no-sg,formula_Rb2TlHgF6_gen_10540_relaxed__1_relaxed.cif,0.99784946,-2.9181023811590414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TlHgF6_gen_10540_relaxed__1_relaxed.cif,-2.0986881,Rb2TlHgF6_gen_10540_relaxed__1,3.111111111111111,1.286204100310025
CrystalLLM-no-sg,formula_Pr4NdEr7_gen_404_relaxed__1_relaxed.cif,-0.0004747957,-1.410285553310633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4NdEr7_gen_404_relaxed__1_relaxed.cif,0.055364653,Pr4NdEr7_gen_404_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Rb3Y2V2Br11_gen_11932_relaxed__1_relaxed.cif,-0.00023752451,-2.227423552592025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Y2V2Br11_gen_11932_relaxed__1_relaxed.cif,-1.166295,Rb3Y2V2Br11_gen_11932_relaxed__1,3.6363636363636362,2.9931050242098776
CrystalLLM-no-sg,formula_Pr3SnO_gen_11655_relaxed__1_relaxed.cif,0.0006294027,-1.1402133589287049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3SnO_gen_11655_relaxed__1_relaxed.cif,-1.6452079,Pr3SnO_gen_11655_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_PrDyHo_gen_2265_relaxed__1_relaxed.cif,-0.001079537,-1.1267012292488068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDyHo_gen_2265_relaxed__1_relaxed.cif,0.042006165,PrDyHo_gen_2265_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_RbIn11Pt7_gen_1062_relaxed__1_relaxed.cif,-0.0008918457,-0.0325775940688452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbIn11Pt7_gen_1062_relaxed__1_relaxed.cif,-0.43461615,RbIn11Pt7_gen_1062_relaxed__1,5.5,1.9910514092523364
CrystalLLM-no-sg,formula_Rb2PdPbI6_gen_4298_relaxed__1_relaxed.cif,0.9991751,-0.5658672505131908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2PdPbI6_gen_4298_relaxed__1_relaxed.cif,-0.9758991,Rb2PdPbI6_gen_4298_relaxed__1,2.4,1.8
CrystalLLM-no-sg,formula_Pr4SbTe2P_gen_6253_relaxed__1_relaxed.cif,-0.00031470507,-1.7562503783211358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4SbTe2P_gen_6253_relaxed__1_relaxed.cif,-0.78387535,Pr4SbTe2P_gen_6253_relaxed__1,3.0,2.1213203435596424
CrystalLLM-no-sg,formula_PrNdRh4_gen_2125_relaxed__1_relaxed.cif,-0.001104746,-2.285346810613333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdRh4_gen_2125_relaxed__1_relaxed.cif,-0.5387953,PrNdRh4_gen_2125_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-no-sg,formula_RbNa2Fe2ICl10_gen_7146_relaxed__1_relaxed.cif,0.99790704,-1.1873550477618441e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa2Fe2ICl10_gen_7146_relaxed__1_relaxed.cif,-1.4720116,RbNa2Fe2ICl10_gen_7146_relaxed__1,2.0,1.2110601416389966
CrystalLLM-no-sg,formula_RbBaSrCa_gen_1114_relaxed__1_relaxed.cif,-0.0033965707,-4.527122353780534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbBaSrCa_gen_1114_relaxed__1_relaxed.cif,-0.004028395,RbBaSrCa_gen_1114_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_ReWO6_gen_11633_relaxed__1_relaxed.cif,0.99637616,-5.678043073128464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReWO6_gen_11633_relaxed__1_relaxed.cif,-1.8733692,ReWO6_gen_11633_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_RbErHgO3_gen_9269_relaxed__1_relaxed.cif,0.0022556335,-2.669660281858335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbErHgO3_gen_9269_relaxed__1_relaxed.cif,-2.1610363,RbErHgO3_gen_9269_relaxed__1,4.333333333333333,1.9720265943665387
CrystalLLM-no-sg,formula_Pr3In2Ga7_gen_11526_relaxed__1_relaxed.cif,-0.00054838136,-1.6089602409860424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3In2Ga7_gen_11526_relaxed__1_relaxed.cif,-0.5459568,Pr3In2Ga7_gen_11526_relaxed__1,6.818181818181818,1.526623238522424
CrystalLLM-no-sg,formula_PrF3_gen_11582_relaxed__1_relaxed.cif,0.0004445985,-4.696476168053723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrF3_gen_11582_relaxed__1_relaxed.cif,-4.2762794,PrF3_gen_11582_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb3Sm(CrSe3)2_gen_7636_relaxed__1_relaxed.cif,0.029176474,-3.401170664816365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Sm(CrSe3)2_gen_7636_relaxed__1_relaxed.cif,-1.089041,Rb3Sm(CrSe3)2_gen_7636_relaxed__1,3.4166666666666665,2.984915781428719
CrystalLLM-no-sg,formula_Pr6VAuS12_gen_796_relaxed__1_relaxed.cif,1.0006195,-7.98456680541224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6VAuS12_gen_796_relaxed__1_relaxed.cif,-1.941132,Pr6VAuS12_gen_796_relaxed__1,3.1578947368421053,1.6940502041506402
CrystalLLM-no-sg,formula_RbP2PtO8_gen_9294_relaxed__1_relaxed.cif,0.99935925,-0.8630675947190586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbP2PtO8_gen_9294_relaxed__1_relaxed.cif,-1.7409005,RbP2PtO8_gen_9294_relaxed__1,1.8333333333333333,1.343709624716425
CrystalLLM-no-sg,formula_Pr8PRh3Br4_gen_11787_relaxed__1_relaxed.cif,-0.0002630204,-3.0343678848133995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8PRh3Br4_gen_11787_relaxed__1_relaxed.cif,-1.299278,Pr8PRh3Br4_gen_11787_relaxed__1,3.0,2.3804761428476167
CrystalLLM-no-sg,formula_RbHfBeSe3_gen_9560_relaxed__1_relaxed.cif,0.99737203,-0.5338932272978649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHfBeSe3_gen_9560_relaxed__1_relaxed.cif,-1.4189101,RbHfBeSe3_gen_9560_relaxed__1,2.3333333333333335,2.2110831935702664
CrystalLLM-no-sg,formula_Rb3Y2TlBr9_gen_1953_relaxed__1_relaxed.cif,0.9990046,-1.2366470983844748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Y2TlBr9_gen_1953_relaxed__1_relaxed.cif,-2.0562456,Rb3Y2TlBr9_gen_1953_relaxed__1,4.0,3.5777087639996634
CrystalLLM-no-sg,formula_Pr6Rh2SeI3_gen_7865_relaxed__1_relaxed.cif,1.2643635e-05,-0.5665400449784154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Rh2SeI3_gen_7865_relaxed__1_relaxed.cif,-1.275122,Pr6Rh2SeI3_gen_7865_relaxed__1,3.1538461538461537,1.6569737868106167
CrystalLLM-no-sg,formula_Pr6Bi3Sb2Se_gen_8971_relaxed__1_relaxed.cif,-0.00075738877,-9.115188883579089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Bi3Sb2Se_gen_8971_relaxed__1_relaxed.cif,-1.5510164,Pr6Bi3Sb2Se_gen_8971_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_PrSmGeSe_gen_6082_relaxed__1_relaxed.cif,0.0004361309,-1.2645748656741114e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmGeSe_gen_6082_relaxed__1_relaxed.cif,-1.5480074,PrSmGeSe_gen_6082_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Rb2TiInI6_gen_2492_relaxed__1_relaxed.cif,0.94924355,-3.065858266054605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TiInI6_gen_2492_relaxed__1_relaxed.cif,-1.1974769,Rb2TiInI6_gen_2492_relaxed__1,4.5,2.958039891549808
CrystalLLM-no-sg,formula_RbCdIn2Hg_gen_10565_relaxed__1_relaxed.cif,-0.002180364,-1.897256839870117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCdIn2Hg_gen_10565_relaxed__1_relaxed.cif,-0.024145946,RbCdIn2Hg_gen_10565_relaxed__1,4.8,4.069397989875161
CrystalLLM-no-sg,formula_RbCaSnPbI6_gen_7881_relaxed__1_relaxed.cif,0.99882174,-0.4382914273475679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCaSnPbI6_gen_7881_relaxed__1_relaxed.cif,-1.1651193,RbCaSnPbI6_gen_7881_relaxed__1,3.125,1.899835519196333
CrystalLLM-no-sg,formula_Pr8CdAg2_gen_9155_relaxed__1_relaxed.cif,-0.0009265058,4.394793629001401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8CdAg2_gen_9155_relaxed__1_relaxed.cif,-0.2644284,Pr8CdAg2_gen_9155_relaxed__1,7.428571428571429,2.5555062599997593
CrystalLLM-no-sg,formula_Sc2CSe_gen_4216_relaxed__1_relaxed.cif,-0.0013118945,-10.672567254242292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2CSe_gen_4216_relaxed__1_relaxed.cif,-0.4319685,Sc2CSe_gen_4216_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Pt2W_gen_813_relaxed__1_relaxed.cif,0.00017946586,-0.4158825046454842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt2W_gen_813_relaxed__1_relaxed.cif,-0.2830955,Pt2W_gen_813_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-no-sg,formula_Rb2CuIF6_gen_1888_relaxed__1_relaxed.cif,0.9987912,-1.084803089836559e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2CuIF6_gen_1888_relaxed__1_relaxed.cif,-2.1857073,Rb2CuIF6_gen_1888_relaxed__1,2.4,2.009975124224178
CrystalLLM-no-sg,formula_PrTmTlAg_gen_3880_relaxed__1_relaxed.cif,-0.0006498769,-0.7549531998862605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTmTlAg_gen_3880_relaxed__1_relaxed.cif,-0.13067275,PrTmTlAg_gen_3880_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_Sc2TlZn_gen_7534_relaxed__1_relaxed.cif,-0.001990147,3.5282148071333434e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2TlZn_gen_7534_relaxed__1_relaxed.cif,-0.34448534,Sc2TlZn_gen_7534_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_RbHg(HO)2_gen_1814_relaxed__1_relaxed.cif,0.99652696,-9.029577592311853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHg(HO)2_gen_1814_relaxed__1_relaxed.cif,-0.81466174,RbHg(HO)2_gen_1814_relaxed__1,1.8571428571428572,1.3552618543578767
CrystalLLM-no-sg,formula_Pr5S6OF2_gen_5129_relaxed__1_relaxed.cif,-0.0005643293,-5.801903313178259e-05,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5S6OF2_gen_5129_relaxed__1_relaxed.cif,-2.731563,Pr5S6OF2_gen_5129_relaxed__1,3.5555555555555554,4.524282904778296
CrystalLLM-no-sg,formula_RbCd2Sb_gen_4279_relaxed__1_relaxed.cif,-0.0016122796,-0.3967048372789608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCd2Sb_gen_4279_relaxed__1_relaxed.cif,-0.32049,RbCd2Sb_gen_4279_relaxed__1,4.5,0.5
CrystalLLM-no-sg,formula_Rb2Mg(ZnTe2)2_gen_8976_relaxed__1_relaxed.cif,-0.0015711933,-0.620307621584663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Mg(ZnTe2)2_gen_8976_relaxed__1_relaxed.cif,-0.9883946,Rb2Mg(ZnTe2)2_gen_8976_relaxed__1,2.6666666666666665,2.0
CrystalLLM-no-sg,formula_Rb4Pr3ScSe8_gen_11642_relaxed__1_relaxed.cif,0.999789,-0.2852627328910641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Pr3ScSe8_gen_11642_relaxed__1_relaxed.cif,-1.9010272,Rb4Pr3ScSe8_gen_11642_relaxed__1,3.411764705882353,0.973702668073344
CrystalLLM-no-sg,formula_Rb10Na7In3_gen_3871_relaxed__1_relaxed.cif,-0.002715595,-0.7854807785091067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb10Na7In3_gen_3871_relaxed__1_relaxed.cif,-0.021026224,Rb10Na7In3_gen_3871_relaxed__1,4.857142857142857,1.3552618543578767
CrystalLLM-no-sg,formula_PrNd2Er_gen_11039_relaxed__1_relaxed.cif,-0.00048654526,-1.0585002769985807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd2Er_gen_11039_relaxed__1_relaxed.cif,0.1153512,PrNd2Er_gen_11039_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Rb2SnBi2_gen_6763_relaxed__1_relaxed.cif,0.99536705,-1.4351337851663175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2SnBi2_gen_6763_relaxed__1_relaxed.cif,-0.30367666,Rb2SnBi2_gen_6763_relaxed__1,3.0,2.0976176963403033
CrystalLLM-no-sg,formula_Rb2AgIrO4_gen_9137_relaxed__1_relaxed.cif,-0.0004008338,-0.8414904568444667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2AgIrO4_gen_9137_relaxed__1_relaxed.cif,-1.0897412,Rb2AgIrO4_gen_9137_relaxed__1,2.6,2.727636339397171
CrystalLLM-no-sg,formula_RbAuF4_gen_2720_relaxed__1_relaxed.cif,0.9998975,-6.053176525155853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbAuF4_gen_2720_relaxed__1_relaxed.cif,-2.0160708,RbAuF4_gen_2720_relaxed__1,2.0,1.4142135623730951
CrystalLLM-no-sg,formula_Rb2TlBiTe2_gen_2164_relaxed__1_relaxed.cif,0.8628106,-0.4672905310488913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TlBiTe2_gen_2164_relaxed__1_relaxed.cif,-0.84932685,Rb2TlBiTe2_gen_2164_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Rb2Na8AuO_gen_2667_relaxed__1_relaxed.cif,-0.0010622516,-14.737669599495243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Na8AuO_gen_2667_relaxed__1_relaxed.cif,-0.5620991,Rb2Na8AuO_gen_2667_relaxed__1,2.9523809523809526,2.3999244130198387
CrystalLLM-no-sg,formula_Rb2(MgBi)5_gen_6588_relaxed__1_relaxed.cif,0.00043964759,-1.8444422050331035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2(MgBi)5_gen_6588_relaxed__1_relaxed.cif,-0.26174793,Rb2(MgBi)5_gen_6588_relaxed__1,3.4545454545454546,1.9241827716833384
CrystalLLM-no-sg,formula_Pr5Mg2Ir3_gen_10707_relaxed__1_relaxed.cif,5.2385032e-05,-0.5734650226898116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Mg2Ir3_gen_10707_relaxed__1_relaxed.cif,-0.24617833,Pr5Mg2Ir3_gen_10707_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-no-sg,formula_Rb2TlAu_gen_7520_relaxed__1_relaxed.cif,-0.00036668777,-1.0561434994240966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TlAu_gen_7520_relaxed__1_relaxed.cif,-0.2916746,Rb2TlAu_gen_7520_relaxed__1,7.0,3.3166247903554
CrystalLLM-no-sg,formula_PrSmAgOs_gen_5751_relaxed__1_relaxed.cif,-0.0004484877,-1.1876889974289668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSmAgOs_gen_5751_relaxed__1_relaxed.cif,0.042952538,PrSmAgOs_gen_5751_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SbAs4PO12_gen_9745_relaxed__1_relaxed.cif,0.997609,-0.8802260876420738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbAs4PO12_gen_9745_relaxed__1_relaxed.cif,-1.4037051,SbAs4PO12_gen_9745_relaxed__1,1.7777777777777777,0.8534606386520676
CrystalLLM-no-sg,formula_RbTiAgF6_gen_3160_relaxed__1_relaxed.cif,-0.00080251694,-2.6034322348633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTiAgF6_gen_3160_relaxed__1_relaxed.cif,-3.0302467,RbTiAgF6_gen_3160_relaxed__1,2.4444444444444446,1.9499920860871385
CrystalLLM-no-sg,formula_Rb2TlPdI6_gen_4143_relaxed__1_relaxed.cif,0.99493384,-2.290701607697073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2TlPdI6_gen_4143_relaxed__1_relaxed.cif,-0.81076014,Rb2TlPdI6_gen_4143_relaxed__1,2.4444444444444446,1.7069212773041351
CrystalLLM-no-sg,formula_RbEuAgS3_gen_5610_relaxed__1_relaxed.cif,-0.0007936992,-5.62455101517199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbEuAgS3_gen_5610_relaxed__1_relaxed.cif,0.43727532,RbEuAgS3_gen_5610_relaxed__1,3.0,2.0976176963403033
CrystalLLM-no-sg,formula_Rb2Se2O5_gen_6479_relaxed__1_relaxed.cif,0.9991722,-0.8855715661701031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Se2O5_gen_6479_relaxed__1_relaxed.cif,-1.6339626,Rb2Se2O5_gen_6479_relaxed__1,2.125,1.4523687548277813
CrystalLLM-no-sg,formula_Pr3Mn8Os_gen_8788_relaxed__1_relaxed.cif,-0.003186494,-1.834966252227684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Mn8Os_gen_8788_relaxed__1_relaxed.cif,0.58717084,Pr3Mn8Os_gen_8788_relaxed__1,3.3333333333333335,3.299831645537221
CrystalLLM-no-sg,formula_Sc2ZnNi3_gen_9368_relaxed__1_relaxed.cif,0.00012138486,-1.5275623087269374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2ZnNi3_gen_9368_relaxed__1_relaxed.cif,-0.5138792,Sc2ZnNi3_gen_9368_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-no-sg,formula_RbLiCu2F8_gen_9411_relaxed__1_relaxed.cif,0.9963398,-7.779320962567568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiCu2F8_gen_9411_relaxed__1_relaxed.cif,-1.4271137,RbLiCu2F8_gen_9411_relaxed__1,2.2222222222222223,3.456966485800899
CrystalLLM-no-sg,formula_Pr3Dy4Hg3_gen_11931_relaxed__1_relaxed.cif,-0.0015726164,-0.6776621743880193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Dy4Hg3_gen_11931_relaxed__1_relaxed.cif,-0.064077824,Pr3Dy4Hg3_gen_11931_relaxed__1,10.0,2.943920288775949
CrystalLLM-no-sg,formula_SbPbAu2_gen_1245_relaxed__1_relaxed.cif,-0.0004454255,-0.5907123345223588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbPbAu2_gen_1245_relaxed__1_relaxed.cif,0.03733532,SbPbAu2_gen_1245_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_Rb(CdAu)2_gen_2828_relaxed__1_relaxed.cif,-0.0013493747,-1.1788137810149557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb(CdAu)2_gen_2828_relaxed__1_relaxed.cif,-0.22903591,Rb(CdAu)2_gen_2828_relaxed__1,4.4,0.7999999999999999
CrystalLLM-no-sg,formula_Sc11Tl2Cd4Rh3_gen_4014_relaxed__1_relaxed.cif,-0.0008104369,-1.6820324618868518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc11Tl2Cd4Rh3_gen_4014_relaxed__1_relaxed.cif,-0.42195824,Sc11Tl2Cd4Rh3_gen_4014_relaxed__1,4.7,2.41039415863879
CrystalLLM-no-sg,formula_PrHo2ErBi4_gen_7321_relaxed__1_relaxed.cif,-0.0016939268,-1.05726601599222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHo2ErBi4_gen_7321_relaxed__1_relaxed.cif,-0.64513075,PrHo2ErBi4_gen_7321_relaxed__1,9.0,1.7320508075688772
CrystalLLM-no-sg,formula_PrHgPd_gen_2478_relaxed__1_relaxed.cif,-0.0007967353,-8.001837070266984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHgPd_gen_2478_relaxed__1_relaxed.cif,-0.67648315,PrHgPd_gen_2478_relaxed__1,8.0,2.943920288775949
CrystalLLM-no-sg,formula_PrY3(HoSe3)2_gen_3_relaxed__1_relaxed.cif,0.9993671,-0.0048435022185298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY3(HoSe3)2_gen_3_relaxed__1_relaxed.cif,-2.186076,PrY3(HoSe3)2_gen_3_relaxed__1,5.0,0.9128709291752769
CrystalLLM-no-sg,formula_PrY5Cd3_gen_7050_relaxed__1_relaxed.cif,-0.0011873469,-2.363357160897816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY5Cd3_gen_7050_relaxed__1_relaxed.cif,-0.22923473,PrY5Cd3_gen_7050_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-no-sg,formula_Pr3Ag3Sn5_gen_9915_relaxed__1_relaxed.cif,0.00031982362,-6.947587289414447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Ag3Sn5_gen_9915_relaxed__1_relaxed.cif,-0.5805947,Pr3Ag3Sn5_gen_9915_relaxed__1,6.0,1.8257418583505538
CrystalLLM-no-sg,formula_Rb3Hg7Pd2_gen_3311_relaxed__1_relaxed.cif,-3.9875507e-05,-0.056768608094063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Hg7Pd2_gen_3311_relaxed__1_relaxed.cif,-0.2246993,Rb3Hg7Pd2_gen_3311_relaxed__1,3.8333333333333335,3.4840908267278117
CrystalLLM-no-sg,formula_PrZrZn4_gen_2183_relaxed__1_relaxed.cif,-0.00025269017,-2.8605606188064034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrZrZn4_gen_2183_relaxed__1_relaxed.cif,0.1020233,PrZrZn4_gen_2183_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-no-sg,formula_Pr6AgIr2Br3_gen_6109_relaxed__1_relaxed.cif,0.00016048178,-1.14070329676299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6AgIr2Br3_gen_6109_relaxed__1_relaxed.cif,-1.3404735,Pr6AgIr2Br3_gen_6109_relaxed__1,4.6923076923076925,1.2015768732164083
CrystalLLM-no-sg,formula_PrYZnIn_gen_4555_relaxed__1_relaxed.cif,-0.001142513,-2.745084138192244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYZnIn_gen_4555_relaxed__1_relaxed.cif,-0.32328284,PrYZnIn_gen_4555_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_SbPd3_gen_4276_relaxed__1_relaxed.cif,-0.0010733344,-0.6020491125181126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SbPd3_gen_4276_relaxed__1_relaxed.cif,-0.41046333,SbPd3_gen_4276_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb4In3Pt2_gen_5785_relaxed__1_relaxed.cif,-0.0016255677,-0.1074718660828901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4In3Pt2_gen_5785_relaxed__1_relaxed.cif,-0.2547481,Rb4In3Pt2_gen_5785_relaxed__1,5.333333333333333,2.788866755113585
CrystalLLM-no-sg,formula_RbNa2VSe4_gen_8512_relaxed__1_relaxed.cif,0.9280405,-1.0750030980810794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa2VSe4_gen_8512_relaxed__1_relaxed.cif,-0.904297,RbNa2VSe4_gen_8512_relaxed__1,2.5555555555555554,1.0657403385139377
CrystalLLM-no-sg,formula_PrPdPt2_gen_6932_relaxed__1_relaxed.cif,-0.0009499714,-8.26415877975966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrPdPt2_gen_6932_relaxed__1_relaxed.cif,-0.8104657,PrPdPt2_gen_6932_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_RbTb(ReO4)2_gen_8956_relaxed__1_relaxed.cif,0.8298595,-0.8276300818323945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTb(ReO4)2_gen_8956_relaxed__1_relaxed.cif,-2.57,RbTb(ReO4)2_gen_8956_relaxed__1,2.8333333333333335,3.210226714043037
CrystalLLM-no-sg,formula_RbNaCrO4_gen_11684_relaxed__1_relaxed.cif,0.9980247,-0.7060836872618762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNaCrO4_gen_11684_relaxed__1_relaxed.cif,-2.049124,RbNaCrO4_gen_11684_relaxed__1,3.0,2.7774602993176543
CrystalLLM-no-sg,formula_Rb2Au3Br5_gen_2343_relaxed__1_relaxed.cif,0.93492293,-1.3052140758741937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Au3Br5_gen_2343_relaxed__1_relaxed.cif,-1.0899223,Rb2Au3Br5_gen_2343_relaxed__1,6.857142857142857,1.4568627181693672
CrystalLLM-no-sg,formula_RbTl3Au_gen_2886_relaxed__1_relaxed.cif,0.00024764985,3.112142019128457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTl3Au_gen_2886_relaxed__1_relaxed.cif,-0.17084014,RbTl3Au_gen_2886_relaxed__1,5.2,3.6551333764994123
CrystalLLM-no-sg,formula_Rb2In5Pb4_gen_1786_relaxed__1_relaxed.cif,-0.00013332814,-0.0648907323936567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2In5Pb4_gen_1786_relaxed__1_relaxed.cif,-0.11393677,Rb2In5Pb4_gen_1786_relaxed__1,5.090909090909091,2.0205555246266247
CrystalLLM-no-sg,formula_RbAs_gen_1952_relaxed__1_relaxed.cif,0.99895954,-0.2731729739585246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbAs_gen_1952_relaxed__1_relaxed.cif,-0.49975872,RbAs_gen_1952_relaxed__1,3.5,1.5
CrystalLLM-no-sg,formula_PrYPd2_gen_9809_relaxed__1_relaxed.cif,-0.00042271242,-1.1812170435435347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrYPd2_gen_9809_relaxed__1_relaxed.cif,-0.8045938,PrYPd2_gen_9809_relaxed__1,8.5,0.5
CrystalLLM-no-sg,formula_RbCo2CuBr6_gen_1479_relaxed__1_relaxed.cif,0.00021634251,-1.7559355162965673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCo2CuBr6_gen_1479_relaxed__1_relaxed.cif,-0.46827078,RbCo2CuBr6_gen_1479_relaxed__1,3.0,1.3228756555322954
CrystalLLM-no-sg,formula_PrEr2Tl3_gen_1120_relaxed__1_relaxed.cif,-0.00040363893,-3.0675752325577395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrEr2Tl3_gen_1120_relaxed__1_relaxed.cif,-0.2456085,PrEr2Tl3_gen_1120_relaxed__1,9.142857142857142,1.8070158058105026
CrystalLLM-no-sg,formula_RbLu(CuAs)2_gen_11263_relaxed__1_relaxed.cif,-0.00011402741,-6.398718349814504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLu(CuAs)2_gen_11263_relaxed__1_relaxed.cif,-0.6614578,RbLu(CuAs)2_gen_11263_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_RbNa(OsO4)2_gen_7441_relaxed__1_relaxed.cif,0.9943801,-0.9349666097061218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa(OsO4)2_gen_7441_relaxed__1_relaxed.cif,-1.7951821,RbNa(OsO4)2_gen_7441_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-no-sg,formula_Rh5W_gen_7066_relaxed__1_relaxed.cif,-0.0017039403,-2.387390182758199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rh5W_gen_7066_relaxed__1_relaxed.cif,-0.006051779,Rh5W_gen_7066_relaxed__1,6.666666666666667,5.343739847293799
CrystalLLM-no-sg,formula_RbLiPbCl6_gen_9506_relaxed__1_relaxed.cif,1.0021275,-0.0707459783490679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiPbCl6_gen_9506_relaxed__1_relaxed.cif,-1.6755178,RbLiPbCl6_gen_9506_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_Pr8Ni2Hg_gen_8101_relaxed__1_relaxed.cif,-0.0012073442,-0.0486473164669154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Ni2Hg_gen_8101_relaxed__1_relaxed.cif,-0.31059456,Pr8Ni2Hg_gen_8101_relaxed__1,4.2,2.7856776554368237
CrystalLLM-no-sg,formula_Rb3CuSe2_gen_2543_relaxed__1_relaxed.cif,0.00090808794,-4.757266522842432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3CuSe2_gen_2543_relaxed__1_relaxed.cif,-0.06180752,Rb3CuSe2_gen_2543_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_ReW3_gen_7930_relaxed__1_relaxed.cif,0.00050816685,-1.894725467040595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReW3_gen_7930_relaxed__1_relaxed.cif,-0.012861416,ReW3_gen_7930_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_PrNd2Tm9_gen_5438_relaxed__1_relaxed.cif,-0.0004772134,-1.8439837677192088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNd2Tm9_gen_5438_relaxed__1_relaxed.cif,0.024647474,PrNd2Tm9_gen_5438_relaxed__1,8.333333333333334,2.6246692913372702
CrystalLLM-no-sg,formula_ReMoW2_gen_3324_relaxed__1_relaxed.cif,-0.0013783798,-1.5623527342469528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReMoW2_gen_3324_relaxed__1_relaxed.cif,0.0027273,ReMoW2_gen_3324_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_PrGa5Pd2_gen_2689_relaxed__1_relaxed.cif,-0.0011548959,-1.9855503897401765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrGa5Pd2_gen_2689_relaxed__1_relaxed.cif,-0.49700254,PrGa5Pd2_gen_2689_relaxed__1,4.0,4.636809247747852
CrystalLLM-no-sg,formula_RbLiCeS3_gen_11025_relaxed__1_relaxed.cif,0.99854755,-4.00390651052015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiCeS3_gen_11025_relaxed__1_relaxed.cif,-1.7163146,RbLiCeS3_gen_11025_relaxed__1,3.3333333333333335,2.748737083745107
CrystalLLM-no-sg,formula_Rb2LiInI6_gen_11567_relaxed__1_relaxed.cif,0.9969814,-0.2678544387590716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2LiInI6_gen_11567_relaxed__1_relaxed.cif,-1.197789,Rb2LiInI6_gen_11567_relaxed__1,4.2,2.85657137141714
CrystalLLM-no-sg,formula_Rb3Na4Hg3Bi_gen_11731_relaxed__1_relaxed.cif,-0.0022128075,-0.4975095157927068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Na4Hg3Bi_gen_11731_relaxed__1_relaxed.cif,-0.25122195,Rb3Na4Hg3Bi_gen_11731_relaxed__1,3.4545454545454546,1.9708621262435273
CrystalLLM-no-sg,formula_Pr5Nd7Hg4_gen_11387_relaxed__1_relaxed.cif,-0.0009456575,-1.8342940445411264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Nd7Hg4_gen_11387_relaxed__1_relaxed.cif,-0.18819031,Pr5Nd7Hg4_gen_11387_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_PrScCd2_gen_5623_relaxed__1_relaxed.cif,-0.0018572994,-1.1550526972385924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrScCd2_gen_5623_relaxed__1_relaxed.cif,-0.26944104,PrScCd2_gen_5623_relaxed__1,4.0,3.082207001484488
CrystalLLM-no-sg,formula_RbTbMgTe3_gen_7682_relaxed__1_relaxed.cif,0.9993348,-0.1700261886790595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTbMgTe3_gen_7682_relaxed__1_relaxed.cif,-1.3808651,RbTbMgTe3_gen_7682_relaxed__1,3.1666666666666665,0.6871842709362768
CrystalLLM-no-sg,formula_Pr5Ho2In_gen_5481_relaxed__1_relaxed.cif,-0.0011392459,-0.7978285943833324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Ho2In_gen_5481_relaxed__1_relaxed.cif,-0.070548184,Pr5Ho2In_gen_5481_relaxed__1,8.666666666666666,3.681787005729087
CrystalLLM-no-sg,formula_Rb3ICl4_gen_3627_relaxed__1_relaxed.cif,0.99808884,-2.5970342999207467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3ICl4_gen_3627_relaxed__1_relaxed.cif,-1.8745443,Rb3ICl4_gen_3627_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Pr6Pt3S2Br_gen_6008_relaxed__1_relaxed.cif,0.0014849342,-0.1416644346761143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Pt3S2Br_gen_6008_relaxed__1_relaxed.cif,-1.802088,Pr6Pt3S2Br_gen_6008_relaxed__1,4.083333333333333,1.114924013354971
CrystalLLM-no-sg,formula_Pr8Si2IrAuI4_gen_2635_relaxed__1_relaxed.cif,0.001049906,-1.135259364415123e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Si2IrAuI4_gen_2635_relaxed__1_relaxed.cif,-1.0333915,Pr8Si2IrAuI4_gen_2635_relaxed__1,2.5454545454545454,1.7248787237282068
CrystalLLM-no-sg,formula_PrEuSe2_gen_2233_relaxed__1_relaxed.cif,1.023782,2.6505421787812632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrEuSe2_gen_2233_relaxed__1_relaxed.cif,-2.152946,PrEuSe2_gen_2233_relaxed__1,5.142857142857143,0.8329931278350428
CrystalLLM-no-sg,formula_RbNdCuTe3_gen_5614_relaxed__1_relaxed.cif,0.11099205,-1.5254080869788211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNdCuTe3_gen_5614_relaxed__1_relaxed.cif,-1.081736,RbNdCuTe3_gen_5614_relaxed__1,5.5,2.140872096444188
CrystalLLM-no-sg,formula_PrRu2_gen_5215_relaxed__1_relaxed.cif,-0.002212979,-0.4002627223255631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrRu2_gen_5215_relaxed__1_relaxed.cif,-0.07385363,PrRu2_gen_5215_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-no-sg,formula_RbTlInBr3_gen_1490_relaxed__1_relaxed.cif,0.9979415,-0.2383064210940886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTlInBr3_gen_1490_relaxed__1_relaxed.cif,-1.4076518,RbTlInBr3_gen_1490_relaxed__1,3.1666666666666665,1.5723301886761005
CrystalLLM-no-sg,formula_RbNa(CoBr4)2_gen_7065_relaxed__1_relaxed.cif,0.99862885,-1.5081675349044008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNa(CoBr4)2_gen_7065_relaxed__1_relaxed.cif,-0.3995011,RbNa(CoBr4)2_gen_7065_relaxed__1,2.5714285714285716,2.258769757263128
CrystalLLM-no-sg,formula_Rb3ZnF6_gen_11115_relaxed__1_relaxed.cif,0.99819076,-2.1343607909560165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3ZnF6_gen_11115_relaxed__1_relaxed.cif,-2.808038,Rb3ZnF6_gen_11115_relaxed__1,3.0,2.449489742783178
CrystalLLM-no-sg,formula_Rb2IBr_gen_3401_relaxed__1_relaxed.cif,0.99708414,-1.126127512591228e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2IBr_gen_3401_relaxed__1_relaxed.cif,-1.6249261,Rb2IBr_gen_3401_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sc2Co_gen_6858_relaxed__1_relaxed.cif,-0.00045644492,-2.613568253590417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2Co_gen_6858_relaxed__1_relaxed.cif,-0.20048767,Sc2Co_gen_6858_relaxed__1,4.0,1.4142135623730951
CrystalLLM-no-sg,formula_PrScSe4_gen_9925_relaxed__1_relaxed.cif,0.27046213,-4.071812568011501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrScSe4_gen_9925_relaxed__1_relaxed.cif,-1.4053323,PrScSe4_gen_9925_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-no-sg,formula_Pr8Al2Ag_gen_10842_relaxed__1_relaxed.cif,-0.0007338971,-0.0090903672217302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Al2Ag_gen_10842_relaxed__1_relaxed.cif,-0.15778452,Pr8Al2Ag_gen_10842_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_Sc2CuNi2_gen_8621_relaxed__1_relaxed.cif,0.00023103505,-1.346047022478557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2CuNi2_gen_8621_relaxed__1_relaxed.cif,-0.39594018,Sc2CuNi2_gen_8621_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-no-sg,formula_Rb2Mg3In5_gen_11861_relaxed__1_relaxed.cif,-0.0019180998,-0.0304045720350838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Mg3In5_gen_11861_relaxed__1_relaxed.cif,-0.15961781,Rb2Mg3In5_gen_11861_relaxed__1,6.8,4.621688003316537
CrystalLLM-no-sg,formula_Rb2NiHgF6_gen_809_relaxed__1_relaxed.cif,0.9985466,-0.8968556496672315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NiHgF6_gen_809_relaxed__1_relaxed.cif,-2.4176915,Rb2NiHgF6_gen_809_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_Rb3LiS2_gen_9893_relaxed__1_relaxed.cif,0.997674,-0.9291256999203152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3LiS2_gen_9893_relaxed__1_relaxed.cif,-1.2472967,Rb3LiS2_gen_9893_relaxed__1,4.0,3.7859388972001824
CrystalLLM-no-sg,formula_Sc2CdFeC_gen_10780_relaxed__1_relaxed.cif,-0.0014504194,-1.0439568946789565e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2CdFeC_gen_10780_relaxed__1_relaxed.cif,0.12135622,Sc2CdFeC_gen_10780_relaxed__1,4.0,2.756809750418044
CrystalLLM-no-sg,formula_Sc3Rh_gen_4207_relaxed__1_relaxed.cif,-0.00077756494,-3.742777907371776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3Rh_gen_4207_relaxed__1_relaxed.cif,-0.54196125,Sc3Rh_gen_4207_relaxed__1,10.5,0.8660254037844386
CrystalLLM-no-sg,formula_RbHoO2_gen_5116_relaxed__1_relaxed.cif,-0.00020841137,-5.829814088249109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHoO2_gen_5116_relaxed__1_relaxed.cif,-3.063708,RbHoO2_gen_5116_relaxed__1,4.0,2.449489742783178
CrystalLLM-no-sg,formula_PrSm2Er_gen_8949_relaxed__1_relaxed.cif,-0.00073854625,-1.0078608210212148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm2Er_gen_8949_relaxed__1_relaxed.cif,1.0914032,PrSm2Er_gen_8949_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-no-sg,formula_PrNi6Ge5Rh8_gen_10553_relaxed__1_relaxed.cif,-0.0005467683,-4.027946250712659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNi6Ge5Rh8_gen_10553_relaxed__1_relaxed.cif,0.20493984,PrNi6Ge5Rh8_gen_10553_relaxed__1,5.428571428571429,3.094871773194651
CrystalLLM-no-sg,formula_PrHo3_gen_6165_relaxed__1_relaxed.cif,-0.0008589141,-0.6440056384740757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHo3_gen_6165_relaxed__1_relaxed.cif,0.01653567,PrHo3_gen_6165_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb2Na3Pb4_gen_10803_relaxed__1_relaxed.cif,-0.00096512213,-1.008341025485438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Na3Pb4_gen_10803_relaxed__1_relaxed.cif,-0.17181809,Rb2Na3Pb4_gen_10803_relaxed__1,6.5,2.3979157616563596
CrystalLLM-no-sg,formula_RbLi2Tb4CeS8_gen_6238_relaxed__1_relaxed.cif,1.001996,-0.2094866615581859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLi2Tb4CeS8_gen_6238_relaxed__1_relaxed.cif,-1.2427016,RbLi2Tb4CeS8_gen_6238_relaxed__1,3.8333333333333335,1.6244657241348273
CrystalLLM-no-sg,formula_Pr3MnCN5_gen_11027_relaxed__1_relaxed.cif,0.0012222826,-2.2265755684022994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3MnCN5_gen_11027_relaxed__1_relaxed.cif,-0.8386973,Pr3MnCN5_gen_11027_relaxed__1,2.1666666666666665,1.51840559652405
CrystalLLM-no-sg,formula_Rb2H3Rh_gen_5126_relaxed__1_relaxed.cif,0.9959378,-3.914687621580101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2H3Rh_gen_5126_relaxed__1_relaxed.cif,-0.24101332,Rb2H3Rh_gen_5126_relaxed__1,2.0,1.1547005383792515
CrystalLLM-no-sg,formula_Rb2LiHg7_gen_7877_relaxed__1_relaxed.cif,-0.0028807968,-0.4513908011762995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2LiHg7_gen_7877_relaxed__1_relaxed.cif,-0.22597642,Rb2LiHg7_gen_7877_relaxed__1,4.6,3.6386810797320503
CrystalLLM-no-sg,formula_Rb4Ce3DyS8_gen_11166_relaxed__1_relaxed.cif,0.99973893,-5.1334462014802815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Ce3DyS8_gen_11166_relaxed__1_relaxed.cif,-1.2401519,Rb4Ce3DyS8_gen_11166_relaxed__1,3.3333333333333335,3.4641016151377544
CrystalLLM-no-sg,formula_Pr8Ru3SeI4_gen_3784_relaxed__1_relaxed.cif,0.0027215853,-0.0197785520944429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8Ru3SeI4_gen_3784_relaxed__1_relaxed.cif,-1.5054708,Pr8Ru3SeI4_gen_3784_relaxed__1,3.7777777777777777,0.9162456945817024
CrystalLLM-no-sg,formula_RbHgSbS3_gen_9027_relaxed__1_relaxed.cif,0.99558306,-2.153662378736841e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbHgSbS3_gen_9027_relaxed__1_relaxed.cif,-0.7518276,RbHgSbS3_gen_9027_relaxed__1,2.5,1.6072751268321592
CrystalLLM-no-sg,formula_Pr5BiPt2_gen_45_relaxed__1_relaxed.cif,-0.001158841,-1.5314132950395536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5BiPt2_gen_45_relaxed__1_relaxed.cif,-0.8538188,Pr5BiPt2_gen_45_relaxed__1,3.25,1.6393596310755
CrystalLLM-no-sg,formula_PrSm2(HoP2)3_gen_1226_relaxed__1_relaxed.cif,-0.0013382211,-2.274288337808448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrSm2(HoP2)3_gen_1226_relaxed__1_relaxed.cif,-0.87580526,PrSm2(HoP2)3_gen_1226_relaxed__1,5.333333333333333,3.1446603773522015
CrystalLLM-no-sg,formula_Rb2Tl12Cd3In_gen_2880_relaxed__1_relaxed.cif,-0.0008627996,-0.9337746720304668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Tl12Cd3In_gen_2880_relaxed__1_relaxed.cif,-0.02356115,Rb2Tl12Cd3In_gen_2880_relaxed__1,5.4,2.5377155080899043
CrystalLLM-no-sg,formula_PrErCdHg_gen_3919_relaxed__1_relaxed.cif,-0.0016674213,-0.6088414877709164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrErCdHg_gen_3919_relaxed__1_relaxed.cif,-0.14100301,PrErCdHg_gen_3919_relaxed__1,4.0,0.0
CrystalLLM-no-sg,formula_RbLiCe2F8_gen_9973_relaxed__1_relaxed.cif,1.0013973,-7.98345936322528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLiCe2F8_gen_9973_relaxed__1_relaxed.cif,-3.5702336,RbLiCe2F8_gen_9973_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-no-sg,formula_Rb5Sb3H4_gen_7824_relaxed__1_relaxed.cif,0.99656045,-0.0404040084757067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb5Sb3H4_gen_7824_relaxed__1_relaxed.cif,-0.22945307,Rb5Sb3H4_gen_7824_relaxed__1,2.4615384615384617,1.0088366960464616
CrystalLLM-no-sg,formula_Pr4Ni_gen_7903_relaxed__1_relaxed.cif,-0.0008440614,-1.5672004053148951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4Ni_gen_7903_relaxed__1_relaxed.cif,-0.08333917,Pr4Ni_gen_7903_relaxed__1,4.8,3.919183588453085
CrystalLLM-no-sg,formula_Pr6SiRh2Br3_gen_5770_relaxed__1_relaxed.cif,0.0001661256,-0.5697352446505776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6SiRh2Br3_gen_5770_relaxed__1_relaxed.cif,-1.210912,Pr6SiRh2Br3_gen_5770_relaxed__1,3.1666666666666665,1.2133516482134197
CrystalLLM-no-sg,formula_RbTm3ScO7_gen_11195_relaxed__1_relaxed.cif,1.0014434,-2.061461567210892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTm3ScO7_gen_11195_relaxed__1_relaxed.cif,-3.4233892,RbTm3ScO7_gen_11195_relaxed__1,3.3333333333333335,1.5776212754932308
CrystalLLM-no-sg,formula_RbNaHPbS2_gen_5228_relaxed__1_relaxed.cif,0.9984859,-0.9349357421195076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbNaHPbS2_gen_5228_relaxed__1_relaxed.cif,-0.9234985,RbNaHPbS2_gen_5228_relaxed__1,2.5,1.5
CrystalLLM-no-sg,formula_Rb4Ag2Te3_gen_5732_relaxed__1_relaxed.cif,0.9973035,-1.0635443984404105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb4Ag2Te3_gen_5732_relaxed__1_relaxed.cif,-0.7685404,Rb4Ag2Te3_gen_5732_relaxed__1,2.0,0.816496580927726
CrystalLLM-no-sg,formula_RbTb2CuSe4_gen_6170_relaxed__1_relaxed.cif,-7.0519745e-06,-2.2814649170747634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTb2CuSe4_gen_6170_relaxed__1_relaxed.cif,-1.5959152,RbTb2CuSe4_gen_6170_relaxed__1,2.875,0.9270248108869579
CrystalLLM-no-sg,formula_PrCuSn_gen_5283_relaxed__1_relaxed.cif,0.00016279519,-2.998016352618955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrCuSn_gen_5283_relaxed__1_relaxed.cif,-0.57073396,PrCuSn_gen_5283_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Rh2Pb_gen_8884_relaxed__1_relaxed.cif,-0.0011780821,7.567708097911599e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rh2Pb_gen_8884_relaxed__1_relaxed.cif,0.009106055,Rh2Pb_gen_8884_relaxed__1,8.0,4.242640687119285
CrystalLLM-no-sg,formula_RbCoF4_gen_5865_relaxed__1_relaxed.cif,1.0023023,-2.8673778063817594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCoF4_gen_5865_relaxed__1_relaxed.cif,-2.028661,RbCoF4_gen_5865_relaxed__1,2.5,2.6457513110645907
CrystalLLM-no-sg,formula_RbCa2F6_gen_9325_relaxed__1_relaxed.cif,1.000195,-2.7667059332445416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCa2F6_gen_9325_relaxed__1_relaxed.cif,-3.404024,RbCa2F6_gen_9325_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-no-sg,formula_RbTbMnF6_gen_6378_relaxed__1_relaxed.cif,1.000121,-0.9469553381493936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbTbMnF6_gen_6378_relaxed__1_relaxed.cif,-3.6549509,RbTbMnF6_gen_6378_relaxed__1,3.4444444444444446,2.9101779674908435
CrystalLLM-no-sg,formula_Sc2ZnHg_gen_2197_relaxed__1_relaxed.cif,-0.0021175444,-2.3507372130293103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2ZnHg_gen_2197_relaxed__1_relaxed.cif,-0.34886378,Sc2ZnHg_gen_2197_relaxed__1,6.0,3.6742346141747673
CrystalLLM-no-sg,formula_PrTm(CuSi)2_gen_8863_relaxed__1_relaxed.cif,-0.00026892498,-1.4708701625097145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrTm(CuSi)2_gen_8863_relaxed__1_relaxed.cif,-0.5773607,PrTm(CuSi)2_gen_8863_relaxed__1,5.25,4.548351349665063
CrystalLLM-no-sg,formula_Rb3Tl4PbF10_gen_11864_relaxed__1_relaxed.cif,0.97347784,-2.817961663521712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Tl4PbF10_gen_11864_relaxed__1_relaxed.cif,-2.081227,Rb3Tl4PbF10_gen_11864_relaxed__1,2.1538461538461537,1.0986812966989
CrystalLLM-no-sg,formula_PrNb2(SO3)2_gen_6580_relaxed__1_relaxed.cif,0.9944669,1.2182167992481444e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNb2(SO3)2_gen_6580_relaxed__1_relaxed.cif,-2.5680187,PrNb2(SO3)2_gen_6580_relaxed__1,1.6363636363636365,0.8813963377120597
CrystalLLM-no-sg,formula_RuI3_gen_3217_relaxed__1_relaxed.cif,0.001052469,-2.535422561452235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RuI3_gen_3217_relaxed__1_relaxed.cif,-0.37026244,RuI3_gen_3217_relaxed__1,3.0,1.7320508075688772
CrystalLLM-no-sg,formula_Pr3Sm3InHg2_gen_7842_relaxed__1_relaxed.cif,-0.0012442544,-0.2613084444560316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Sm3InHg2_gen_7842_relaxed__1_relaxed.cif,-0.32660636,Pr3Sm3InHg2_gen_7842_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-no-sg,formula_Rb3Ag2(AuBr2)2_gen_1955_relaxed__1_relaxed.cif,0.998574,-0.8028113865049182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Ag2(AuBr2)2_gen_1955_relaxed__1_relaxed.cif,-1.054549,Rb3Ag2(AuBr2)2_gen_1955_relaxed__1,2.5454545454545454,1.827250112931071
CrystalLLM-no-sg,formula_Rb5Rh2S5_gen_7239_relaxed__1_relaxed.cif,-0.0005738884,-4.946972617077513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb5Rh2S5_gen_7239_relaxed__1_relaxed.cif,-0.8051386,Rb5Rh2S5_gen_7239_relaxed__1,2.75,1.299038105676658
CrystalLLM-no-sg,formula_Rb3Dy(BiO3)2_gen_3969_relaxed__1_relaxed.cif,1.0005114,-2.3382399266605802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Dy(BiO3)2_gen_3969_relaxed__1_relaxed.cif,-2.1915212,Rb3Dy(BiO3)2_gen_3969_relaxed__1,3.5,3.0413812651491097
CrystalLLM-no-sg,formula_Pr3Ho2Pb_gen_8397_relaxed__1_relaxed.cif,-0.0004704967,-2.321739080082209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Ho2Pb_gen_8397_relaxed__1_relaxed.cif,1.0082301,Pr3Ho2Pb_gen_8397_relaxed__1,4.0,1.632993161855452
CrystalLLM-no-sg,formula_Rb3SnS3_gen_4482_relaxed__1_relaxed.cif,0.99971485,-9.200123381951601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3SnS3_gen_4482_relaxed__1_relaxed.cif,-1.1136112,Rb3SnS3_gen_4482_relaxed__1,2.5714285714285716,1.8405855323893037
CrystalLLM-no-sg,formula_RbLi3CeF7_gen_1505_relaxed__1_relaxed.cif,1.0003288,-1.4494818668931075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbLi3CeF7_gen_1505_relaxed__1_relaxed.cif,-3.5487447,RbLi3CeF7_gen_1505_relaxed__1,3.0833333333333335,1.9773017529507786
CrystalLLM-no-sg,formula_Rb2NiBrCl6_gen_3254_relaxed__1_relaxed.cif,0.0006273091,-2.837911920375502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2NiBrCl6_gen_3254_relaxed__1_relaxed.cif,-1.2911843,Rb2NiBrCl6_gen_3254_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_ReS2_gen_9657_relaxed__1_relaxed.cif,0.8240864,-9.97535833024832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_ReS2_gen_9657_relaxed__1_relaxed.cif,-0.7893164,ReS2_gen_9657_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-no-sg,formula_Pt(PbO2)3_gen_4307_relaxed__1_relaxed.cif,-0.0015533268,-2.193026421933094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt(PbO2)3_gen_4307_relaxed__1_relaxed.cif,-0.79717135,Pt(PbO2)3_gen_4307_relaxed__1,4.615384615384615,3.3863631850854063
CrystalLLM-no-sg,formula_PrScCdAu_gen_2365_relaxed__1_relaxed.cif,-0.0009762421,-2.5215181513795386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrScCdAu_gen_2365_relaxed__1_relaxed.cif,0.30268762,PrScCdAu_gen_2365_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_Sc3GaO_gen_9148_relaxed__1_relaxed.cif,-0.0016339086,-6.63284747768493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc3GaO_gen_9148_relaxed__1_relaxed.cif,-1.365245,Sc3GaO_gen_9148_relaxed__1,4.6,2.244994432064365
CrystalLLM-no-sg,formula_Rb3Na2LiCl6_gen_10307_relaxed__1_relaxed.cif,0.0114193335,-2.6826836880797904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3Na2LiCl6_gen_10307_relaxed__1_relaxed.cif,-1.9185139,Rb3Na2LiCl6_gen_10307_relaxed__1,3.6,3.32264954516723
CrystalLLM-no-sg,formula_RbSrAsO4_gen_1011_relaxed__1_relaxed.cif,0.9993284,-0.9157086636955152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbSrAsO4_gen_1011_relaxed__1_relaxed.cif,-2.4058456,RbSrAsO4_gen_1011_relaxed__1,2.5714285714285716,1.9166296949998196
CrystalLLM-no-sg,formula_PrDy6Sc_gen_4569_relaxed__1_relaxed.cif,-0.0011482313,-0.9052421611663556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrDy6Sc_gen_4569_relaxed__1_relaxed.cif,0.06047541,PrDy6Sc_gen_4569_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-no-sg,formula_SO4_gen_8491_relaxed__1_relaxed.cif,0.0023725256,-0.0744413172695818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_SO4_gen_8491_relaxed__1_relaxed.cif,-1.8341659,SO4_gen_8491_relaxed__1,1.6,1.2
CrystalLLM-no-sg,formula_Pr3Y4Tm_gen_2541_relaxed__1_relaxed.cif,-0.00091002136,-2.355278109285732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3Y4Tm_gen_2541_relaxed__1_relaxed.cif,-0.02546072,Pr3Y4Tm_gen_2541_relaxed__1,9.0,3.0
CrystalLLM-no-sg,formula_RbCaTiCl6_gen_9862_relaxed__1_relaxed.cif,1.0004326,-1.7108266730929764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCaTiCl6_gen_9862_relaxed__1_relaxed.cif,-2.3711894,RbCaTiCl6_gen_9862_relaxed__1,1.7777777777777777,1.227262335243029
CrystalLLM-no-sg,formula_Pt7Pb3_gen_983_relaxed__1_relaxed.cif,-0.0007000044,-0.2054872719606097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pt7Pb3_gen_983_relaxed__1_relaxed.cif,-0.03113246,Pt7Pb3_gen_983_relaxed__1,8.666666666666666,2.3570226039551585
CrystalLLM-no-sg,formula_Rh2O3_gen_9505_relaxed__1_relaxed.cif,-0.00019367784,-5.013285426664715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rh2O3_gen_9505_relaxed__1_relaxed.cif,-0.48813272,Rh2O3_gen_9505_relaxed__1,2.0,0.0
CrystalLLM-no-sg,formula_PrNdIrRh_gen_10197_relaxed__1_relaxed.cif,-0.00055820495,-2.1491220323251845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrNdIrRh_gen_10197_relaxed__1_relaxed.cif,0.42060986,PrNdIrRh_gen_10197_relaxed__1,6.0,0.0
CrystalLLM-no-sg,formula_RbCuH6Rh_gen_5627_relaxed__1_relaxed.cif,0.9996909,-23.99411643620342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbCuH6Rh_gen_5627_relaxed__1_relaxed.cif,-0.2381822,RbCuH6Rh_gen_5627_relaxed__1,3.6666666666666665,4.4969125210773475
CrystalLLM-no-sg,formula_Rb(PbAu)2_gen_7344_relaxed__1_relaxed.cif,-0.0011462942,-0.5821419005097896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb(PbAu)2_gen_7344_relaxed__1_relaxed.cif,-0.25934064,Rb(PbAu)2_gen_7344_relaxed__1,6.8,5.6
CrystalLLM-no-sg,formula_Pr5Ho3In2_gen_10668_relaxed__1_relaxed.cif,-0.00088144466,-2.9225107039723315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Ho3In2_gen_10668_relaxed__1_relaxed.cif,-0.05839017,Pr5Ho3In2_gen_10668_relaxed__1,6.0,1.2792042981336627
CrystalLLM-no-sg,formula_Rb2Sr(BeSe2)2_gen_133_relaxed__1_relaxed.cif,-0.0059767365,-0.3768843525355519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Sr(BeSe2)2_gen_133_relaxed__1_relaxed.cif,-1.164823,Rb2Sr(BeSe2)2_gen_133_relaxed__1,2.0,1.632993161855452
CrystalLLM-no-sg,formula_Pr4PdPt_gen_609_relaxed__1_relaxed.cif,-0.0012165383,-0.7646421424017957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr4PdPt_gen_609_relaxed__1_relaxed.cif,-0.8936938,Pr4PdPt_gen_609_relaxed__1,8.0,0.0
CrystalLLM-no-sg,formula_Sc2HPd2_gen_11178_relaxed__1_relaxed.cif,-0.0009524487,-26.370945155771988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Sc2HPd2_gen_11178_relaxed__1_relaxed.cif,-0.7152729,Sc2HPd2_gen_11178_relaxed__1,6.4,1.9595917942265424
CrystalLLM-no-sg,formula_RbBaI6_gen_7958_relaxed__1_relaxed.cif,0.998644,-1.245692772895735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbBaI6_gen_7958_relaxed__1_relaxed.cif,-1.7750803,RbBaI6_gen_7958_relaxed__1,2.0,1.0
CrystalLLM-no-sg,formula_PrBiRh_gen_8850_relaxed__1_relaxed.cif,-0.0015826151,-1.4025918599545275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrBiRh_gen_8850_relaxed__1_relaxed.cif,-0.7265012,PrBiRh_gen_8850_relaxed__1,6.0,4.242640687119285
CrystalLLM-no-sg,formula_Pr3CdTe5_gen_543_relaxed__1_relaxed.cif,0.9986969,-0.0758596374951968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr3CdTe5_gen_543_relaxed__1_relaxed.cif,-1.3213415,Pr3CdTe5_gen_543_relaxed__1,4.0,2.0
CrystalLLM-no-sg,formula_Pr5Er10Sc_gen_7175_relaxed__1_relaxed.cif,-0.00141754,-1.2285206960140824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Er10Sc_gen_7175_relaxed__1_relaxed.cif,0.13678485,Pr5Er10Sc_gen_7175_relaxed__1,5.555555555555555,3.467663674294941
CrystalLLM-no-sg,formula_Rb2Mg3(HgBr4)3_gen_1514_relaxed__1_relaxed.cif,0.9974022,-9.367956983888581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Mg3(HgBr4)3_gen_1514_relaxed__1_relaxed.cif,-1.3725181,Rb2Mg3(HgBr4)3_gen_1514_relaxed__1,2.9473684210526314,1.5719141603229556
CrystalLLM-no-sg,formula_RbDyMgBr6_gen_4606_relaxed__1_relaxed.cif,0.9985026,-0.1583823095810826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RbDyMgBr6_gen_4606_relaxed__1_relaxed.cif,-2.0377197,RbDyMgBr6_gen_4606_relaxed__1,2.625,1.1110243021644486
CrystalLLM-no-sg,formula_RePdAu2_gen_11703_relaxed__1_relaxed.cif,9.237975e-05,-2.835724272545764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_RePdAu2_gen_11703_relaxed__1_relaxed.cif,0.15819311,RePdAu2_gen_11703_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Pr6In2Ge_gen_2518_relaxed__1_relaxed.cif,-0.00024221092,-7.035442056375364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6In2Ge_gen_2518_relaxed__1_relaxed.cif,-0.44150424,Pr6In2Ge_gen_2518_relaxed__1,6.0,2.160246899469287
CrystalLLM-no-sg,formula_Rb8BrCl9_gen_3966_relaxed__1_relaxed.cif,0.99788463,-0.121331756395204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb8BrCl9_gen_3966_relaxed__1_relaxed.cif,-1.9211969,Rb8BrCl9_gen_3966_relaxed__1,3.6666666666666665,2.3570226039551585
CrystalLLM-no-sg,formula_Pr8HC3Cl4_gen_4827_relaxed__1_relaxed.cif,0.0017064176,-7.040352362717194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr8HC3Cl4_gen_4827_relaxed__1_relaxed.cif,-1.1474556,Pr8HC3Cl4_gen_4827_relaxed__1,3.75,2.0463381929681126
CrystalLLM-no-sg,formula_Pr6Te2PbSe3_gen_5179_relaxed__1_relaxed.cif,0.9981098,-0.1005295785918393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr6Te2PbSe3_gen_5179_relaxed__1_relaxed.cif,-1.8396925,Pr6Te2PbSe3_gen_5179_relaxed__1,3.3636363636363638,1.2264306875665492
CrystalLLM-no-sg,formula_PrY3_gen_6926_relaxed__1_relaxed.cif,-0.0008769408,-0.3384041136360671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrY3_gen_6926_relaxed__1_relaxed.cif,0.015576765,PrY3_gen_6926_relaxed__1,12.0,0.0
CrystalLLM-no-sg,formula_Rb3AlGe3Cl13_gen_6004_relaxed__1_relaxed.cif,0.99910593,-3.481732038285359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb3AlGe3Cl13_gen_6004_relaxed__1_relaxed.cif,-1.688486,Rb3AlGe3Cl13_gen_6004_relaxed__1,1.6666666666666667,0.9428090415820632
CrystalLLM-no-sg,formula_PrHg6Pb_gen_10971_relaxed__1_relaxed.cif,-0.0030288026,-0.4743044919315685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_PrHg6Pb_gen_10971_relaxed__1_relaxed.cif,-0.24087322,PrHg6Pb_gen_10971_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-no-sg,formula_Pr5Al11Cu4_gen_7292_relaxed__1_relaxed.cif,0.00029310584,-2.1285743814460525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Pr5Al11Cu4_gen_7292_relaxed__1_relaxed.cif,-0.38105595,Pr5Al11Cu4_gen_7292_relaxed__1,3.8823529411764706,1.1823383083671635
CrystalLLM-no-sg,formula_Rb2Hg2As_gen_11905_relaxed__1_relaxed.cif,-0.00040759146,4.752596111049756e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_no_sg_relaxed/gpu2_part2/formula_Rb2Hg2As_gen_11905_relaxed__1_relaxed.cif,0.22032654,Rb2Hg2As_gen_11905_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ErSc2Zn3_gen_6914_relaxed__1_relaxed.cif,-0.00218793,-4.4034109563251844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSc2Zn3_gen_6914_relaxed__1_relaxed.cif,-0.3620544,ErSc2Zn3_gen_6914_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_In2Ag6Sn4Au_gen_454_relaxed__1_relaxed.cif,-0.0005284138,-0.1911500879270023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Ag6Sn4Au_gen_454_relaxed__1_relaxed.cif,0.001630798,In2Ag6Sn4Au_gen_454_relaxed__1,8.0,1.4675987714106855
CrystalLLM-with-sg,formula_HfZrSc2_gen_7222_relaxed__1_relaxed.cif,2.3070723e-05,-7.933449546303798e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZrSc2_gen_7222_relaxed__1_relaxed.cif,-0.007287085,HfZrSc2_gen_7222_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_F2_gen_5846_relaxed__1_relaxed.cif,1.0008781,-0.707274137187601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_F2_gen_5846_relaxed__1_relaxed.cif,-0.5782638,F2_gen_5846_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_GaNi2Ge_gen_2680_relaxed__1_relaxed.cif,-6.786734e-05,-9.773359245119833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaNi2Ge_gen_2680_relaxed__1_relaxed.cif,-0.26704827,GaNi2Ge_gen_2680_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Eu2HoSbO6_gen_1073_relaxed__1_relaxed.cif,0.9981663,-3.344107555221586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2HoSbO6_gen_1073_relaxed__1_relaxed.cif,-2.6661243,Eu2HoSbO6_gen_1073_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_HfAl2Au3_gen_7406_relaxed__1_relaxed.cif,0.00061699003,-1.8424194627455992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfAl2Au3_gen_7406_relaxed__1_relaxed.cif,-0.4829269,HfAl2Au3_gen_7406_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_FePt5_gen_6211_relaxed__1_relaxed.cif,-0.00058464706,-2.7914262002655543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FePt5_gen_6211_relaxed__1_relaxed.cif,1.1444092e-05,FePt5_gen_6211_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HoRhPb2_gen_8393_relaxed__1_relaxed.cif,0.0006683767,-0.3479707502971515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoRhPb2_gen_8393_relaxed__1_relaxed.cif,-0.39262575,HoRhPb2_gen_8393_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_ErLuNiPd_gen_1088_relaxed__1_relaxed.cif,0.0002797246,-2.4053143693817547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErLuNiPd_gen_1088_relaxed__1_relaxed.cif,-0.13678223,ErLuNiPd_gen_1088_relaxed__1,4.2,2.0639767440550294
CrystalLLM-with-sg,formula_Ga5Ag_gen_5040_relaxed__1_relaxed.cif,-0.0001154542,-0.6402546111690679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga5Ag_gen_5040_relaxed__1_relaxed.cif,0.0085199475,Ga5Ag_gen_5040_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ho4SbTeAs2_gen_11223_relaxed__1_relaxed.cif,-0.0026365817,-4.9706369332015737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4SbTeAs2_gen_11223_relaxed__1_relaxed.cif,-1.4934399,Ho4SbTeAs2_gen_11223_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_In2SnSb2Au7_gen_2384_relaxed__1_relaxed.cif,0.00048598275,-0.0274542806118846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2SnSb2Au7_gen_2384_relaxed__1_relaxed.cif,-0.101980045,In2SnSb2Au7_gen_2384_relaxed__1,7.833333333333333,1.674979270186815
CrystalLLM-with-sg,formula_GeIr4Rh5_gen_8369_relaxed__1_relaxed.cif,1.0311604e-05,-0.0239678963972831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeIr4Rh5_gen_8369_relaxed__1_relaxed.cif,-0.15061036,GeIr4Rh5_gen_8369_relaxed__1,4.571428571428571,2.4411439272335804
CrystalLLM-with-sg,formula_HfMn2Ga3_gen_1596_relaxed__1_relaxed.cif,-0.0013842396,-0.0421581791622875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfMn2Ga3_gen_1596_relaxed__1_relaxed.cif,-0.28238064,HfMn2Ga3_gen_1596_relaxed__1,6.833333333333333,2.1921577396609844
CrystalLLM-with-sg,formula_ErHf2As5_gen_343_relaxed__1_relaxed.cif,-0.0016527623,-2.53548975435248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErHf2As5_gen_343_relaxed__1_relaxed.cif,-1.1341895,ErHf2As5_gen_343_relaxed__1,7.333333333333333,2.134374745810949
CrystalLLM-with-sg,formula_Fe2SnSe3_gen_1399_relaxed__1_relaxed.cif,0.00030663237,-0.0656960456503917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe2SnSe3_gen_1399_relaxed__1_relaxed.cif,-0.31640574,Fe2SnSe3_gen_1399_relaxed__1,3.8333333333333335,1.5723301886761005
CrystalLLM-with-sg,formula_IBrO5_gen_2553_relaxed__1_relaxed.cif,0.99856615,-1.013036947534139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IBrO5_gen_2553_relaxed__1_relaxed.cif,-0.5139959,IBrO5_gen_2553_relaxed__1,1.4285714285714286,0.4948716593053935
CrystalLLM-with-sg,formula_GePdPt2_gen_8339_relaxed__1_relaxed.cif,0.00047695637,-1.2598619637755804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GePdPt2_gen_8339_relaxed__1_relaxed.cif,-0.20363384,GePdPt2_gen_8339_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ho6In2Os_gen_3803_relaxed__1_relaxed.cif,0.00054069236,-0.679805593932725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho6In2Os_gen_3803_relaxed__1_relaxed.cif,-0.35124865,Ho6In2Os_gen_3803_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_Ho2Ge2Rh_gen_10171_relaxed__1_relaxed.cif,-0.0006998889,-7.249577099173062e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Ge2Rh_gen_10171_relaxed__1_relaxed.cif,-0.9321668,Ho2Ge2Rh_gen_10171_relaxed__1,5.2,2.315167380558045
CrystalLLM-with-sg,formula_In2Ag3F7_gen_3423_relaxed__1_relaxed.cif,1.00279,-0.4115879026852741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Ag3F7_gen_3423_relaxed__1_relaxed.cif,-2.2747443,In2Ag3F7_gen_3423_relaxed__1,2.5454545454545454,1.6713433009863852
CrystalLLM-with-sg,formula_ErZrZn_gen_5534_relaxed__1_relaxed.cif,-0.0013044365,-2.7490308583161207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErZrZn_gen_5534_relaxed__1_relaxed.cif,0.36159024,ErZrZn_gen_5534_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Ga2Br3_gen_11967_relaxed__1_relaxed.cif,0.9978274,-0.636700196342415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2Br3_gen_11967_relaxed__1_relaxed.cif,-0.8711935,Ga2Br3_gen_11967_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_EuCuBi2_gen_10234_relaxed__1_relaxed.cif,-0.00044416264,-1.051927904989348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuCuBi2_gen_10234_relaxed__1_relaxed.cif,-0.24121493,EuCuBi2_gen_10234_relaxed__1,4.8,1.6
CrystalLLM-with-sg,formula_GaCo5_gen_1380_relaxed__1_relaxed.cif,-0.00045917183,-8.456892813564393e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaCo5_gen_1380_relaxed__1_relaxed.cif,-0.059079617,GaCo5_gen_1380_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_InCuS2_gen_7535_relaxed__1_relaxed.cif,-6.16163e-05,-0.13471322049182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCuS2_gen_7535_relaxed__1_relaxed.cif,-0.62380433,InCuS2_gen_7535_relaxed__1,2.5,0.9354143466934853
CrystalLLM-with-sg,formula_Ga6Ge2Pt_gen_8196_relaxed__1_relaxed.cif,-0.00038664415,-0.5563679065722341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga6Ge2Pt_gen_8196_relaxed__1_relaxed.cif,-0.348585,Ga6Ge2Pt_gen_8196_relaxed__1,4.4,2.33238075793812
CrystalLLM-with-sg,formula_Hf3TiC3N_gen_4823_relaxed__1_relaxed.cif,-0.0014777184,-2.4888121260985674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3TiC3N_gen_4823_relaxed__1_relaxed.cif,-1.021271,Hf3TiC3N_gen_4823_relaxed__1,3.5,2.692582403567252
CrystalLLM-with-sg,formula_Ho5Lu_gen_10714_relaxed__1_relaxed.cif,-0.00089310855,-0.1876622679006188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5Lu_gen_10714_relaxed__1_relaxed.cif,0.014624625,Ho5Lu_gen_10714_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_EuHg3_gen_9756_relaxed__1_relaxed.cif,-0.00016321987,-7.559380328731714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuHg3_gen_9756_relaxed__1_relaxed.cif,-0.41233414,EuHg3_gen_9756_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HIF10_gen_7935_relaxed__1_relaxed.cif,0.9997221,-0.2924888822210758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HIF10_gen_7935_relaxed__1_relaxed.cif,-1.8348192,HIF10_gen_7935_relaxed__1,1.25,0.6614378277661477
CrystalLLM-with-sg,formula_HfZrS4_gen_11551_relaxed__1_relaxed.cif,-0.0010984205,-4.20008402519773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZrS4_gen_11551_relaxed__1_relaxed.cif,-1.7273098,HfZrS4_gen_11551_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_GaNi2Pt3O8_gen_10938_relaxed__1_relaxed.cif,-6.652251e-05,-0.1000434892314594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaNi2Pt3O8_gen_10938_relaxed__1_relaxed.cif,-1.0721672,GaNi2Pt3O8_gen_10938_relaxed__1,3.0,0.8944271909999159
CrystalLLM-with-sg,formula_Hf2Si2Pt_gen_7073_relaxed__1_relaxed.cif,0.00010668859,-1.2960468422677324e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2Si2Pt_gen_7073_relaxed__1_relaxed.cif,-0.98070073,Hf2Si2Pt_gen_7073_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_InAu3_gen_7176_relaxed__1_relaxed.cif,0.0010038763,-1.6989463197649652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InAu3_gen_7176_relaxed__1_relaxed.cif,-0.023741618,InAu3_gen_7176_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_In11Hg8_gen_7476_relaxed__1_relaxed.cif,-0.0018026195,-0.0290726159463911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In11Hg8_gen_7476_relaxed__1_relaxed.cif,-0.016128585,In11Hg8_gen_7476_relaxed__1,6.5,1.0
CrystalLLM-with-sg,formula_HfInSi_gen_2372_relaxed__1_relaxed.cif,2.0179898e-05,-0.5533632965957834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfInSi_gen_2372_relaxed__1_relaxed.cif,-0.30772585,HfInSi_gen_2372_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Ho5Mg(TlTe4)2_gen_9637_relaxed__1_relaxed.cif,1.0053644,-0.0277391631302942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5Mg(TlTe4)2_gen_9637_relaxed__1_relaxed.cif,-1.1136421,Ho5Mg(TlTe4)2_gen_9637_relaxed__1,5.111111111111111,0.5665577237325317
CrystalLLM-with-sg,formula_HoTiSi2Ni_gen_6472_relaxed__1_relaxed.cif,-0.00028605014,-1.750921124925843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTiSi2Ni_gen_6472_relaxed__1_relaxed.cif,-0.4753966,HoTiSi2Ni_gen_6472_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_IrRu2_gen_8102_relaxed__1_relaxed.cif,-0.001740329,-2.39458177783846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IrRu2_gen_8102_relaxed__1_relaxed.cif,0.5652945,IrRu2_gen_8102_relaxed__1,3.3333333333333335,3.299831645537221
CrystalLLM-with-sg,formula_InNi3Sn7_gen_10643_relaxed__1_relaxed.cif,0.000984773,-0.0348042129693025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InNi3Sn7_gen_10643_relaxed__1_relaxed.cif,-0.16181727,InNi3Sn7_gen_10643_relaxed__1,4.666666666666667,2.094967514996089
CrystalLLM-with-sg,formula_Ga2NiAsO8_gen_11758_relaxed__1_relaxed.cif,0.9307358,-6.839298111671279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2NiAsO8_gen_11758_relaxed__1_relaxed.cif,-1.186721,Ga2NiAsO8_gen_11758_relaxed__1,2.75,1.2332207155790618
CrystalLLM-with-sg,formula_GaFe3N_gen_11909_relaxed__1_relaxed.cif,0.00022103637,-1.7533948162722697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaFe3N_gen_11909_relaxed__1_relaxed.cif,-0.21877882,GaFe3N_gen_11909_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Er4GaRu_gen_600_relaxed__1_relaxed.cif,-0.0014766753,-0.0493972331773951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4GaRu_gen_600_relaxed__1_relaxed.cif,-0.5653037,Er4GaRu_gen_600_relaxed__1,3.9,1.57797338380595
CrystalLLM-with-sg,formula_HoAl2Rh3_gen_6748_relaxed__1_relaxed.cif,0.000405062,-2.066084012947616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAl2Rh3_gen_6748_relaxed__1_relaxed.cif,-0.9604567,HoAl2Rh3_gen_6748_relaxed__1,7.0,5.0
CrystalLLM-with-sg,formula_In3(Cu7H)2_gen_10518_relaxed__1_relaxed.cif,0.0021281615,-0.0396570005840621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3(Cu7H)2_gen_10518_relaxed__1_relaxed.cif,0.034042716,In3(Cu7H)2_gen_10518_relaxed__1,2.3333333333333335,1.2018504251546631
CrystalLLM-with-sg,formula_HoSe_gen_5760_relaxed__1_relaxed.cif,1.0004355,-0.3372777061839171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoSe_gen_5760_relaxed__1_relaxed.cif,-2.134009,HoSe_gen_5760_relaxed__1,3.6,1.2
CrystalLLM-with-sg,formula_EuErInAg_gen_5310_relaxed__1_relaxed.cif,0.0010764003,-1.6997213824060438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuErInAg_gen_5310_relaxed__1_relaxed.cif,0.16610867,EuErInAg_gen_5310_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_ErMg2Ag_gen_730_relaxed__1_relaxed.cif,-0.00087189674,-1.28865560202673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMg2Ag_gen_730_relaxed__1_relaxed.cif,-0.24625081,ErMg2Ag_gen_730_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Ho2MnZnC_gen_4548_relaxed__1_relaxed.cif,-0.0020857938,-3.609326832150352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2MnZnC_gen_4548_relaxed__1_relaxed.cif,0.16489732,Ho2MnZnC_gen_4548_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_Ho2Al4Rh3Au_gen_4018_relaxed__1_relaxed.cif,-5.2317977e-05,-3.156078665152416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Al4Rh3Au_gen_4018_relaxed__1_relaxed.cif,-0.9654741,Ho2Al4Rh3Au_gen_4018_relaxed__1,6.222222222222222,4.802262841105403
CrystalLLM-with-sg,formula_ErSc3Cd4_gen_8880_relaxed__1_relaxed.cif,-0.0014883205,-3.020090155431712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSc3Cd4_gen_8880_relaxed__1_relaxed.cif,0.2155124,ErSc3Cd4_gen_8880_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Hf2MnRh_gen_7303_relaxed__1_relaxed.cif,-0.0013012104,9.215774886337414e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2MnRh_gen_7303_relaxed__1_relaxed.cif,-0.58942145,Hf2MnRh_gen_7303_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_InFeO3_gen_11995_relaxed__1_relaxed.cif,0.9979254,-5.81182409111536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InFeO3_gen_11995_relaxed__1_relaxed.cif,-0.8385718,InFeO3_gen_11995_relaxed__1,1.8,0.7483314773547883
CrystalLLM-with-sg,formula_Hf3InH_gen_4112_relaxed__1_relaxed.cif,-0.0009059161,-8.500386376091968e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3InH_gen_4112_relaxed__1_relaxed.cif,-0.30846268,Hf3InH_gen_4112_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_In(GaAg3)3_gen_4088_relaxed__1_relaxed.cif,-0.00021892786,-0.0121936484530568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In(GaAg3)3_gen_4088_relaxed__1_relaxed.cif,-0.005699694,In(GaAg3)3_gen_4088_relaxed__1,8.363636363636363,2.1436047495548354
CrystalLLM-with-sg,formula_InSnHg_gen_10556_relaxed__1_relaxed.cif,-0.00010075793,-0.1489600583312768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InSnHg_gen_10556_relaxed__1_relaxed.cif,-0.015336618,InSnHg_gen_10556_relaxed__1,5.333333333333333,0.7453559924999299
CrystalLLM-with-sg,formula_GaSiRu2_gen_9717_relaxed__1_relaxed.cif,-0.0014849044,-6.654069778611436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaSiRu2_gen_9717_relaxed__1_relaxed.cif,-0.3594271,GaSiRu2_gen_9717_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Hg(OsO4)2_gen_8781_relaxed__1_relaxed.cif,1.0040556,-4.476628263788229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg(OsO4)2_gen_8781_relaxed__1_relaxed.cif,-0.9605156,Hg(OsO4)2_gen_8781_relaxed__1,1.4,0.48989794855663565
CrystalLLM-with-sg,formula_Ho5In2Ru_gen_1567_relaxed__1_relaxed.cif,0.00049171597,-3.2338975198273503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5In2Ru_gen_1567_relaxed__1_relaxed.cif,-0.055543795,Ho5In2Ru_gen_1567_relaxed__1,5.6,0.7999999999999999
CrystalLLM-with-sg,formula_InBiPb2_gen_2222_relaxed__1_relaxed.cif,-0.00058843195,-0.7045890190514603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InBiPb2_gen_2222_relaxed__1_relaxed.cif,-0.02142997,InBiPb2_gen_2222_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho3Zr2Tl7_gen_4911_relaxed__1_relaxed.cif,2.9657036e-05,-1.647304425689508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Zr2Tl7_gen_4911_relaxed__1_relaxed.cif,-0.067409955,Ho3Zr2Tl7_gen_4911_relaxed__1,4.857142857142857,1.6413036132965795
CrystalLLM-with-sg,formula_In2Ag2PdAu2_gen_3049_relaxed__1_relaxed.cif,-0.0006438792,-2.295194858017325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Ag2PdAu2_gen_3049_relaxed__1_relaxed.cif,-0.21366432,In2Ag2PdAu2_gen_3049_relaxed__1,6.857142857142857,1.9587584572574412
CrystalLLM-with-sg,formula_In2Sn3Hg7_gen_447_relaxed__1_relaxed.cif,-0.00053834915,-0.1601413304078298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Sn3Hg7_gen_447_relaxed__1_relaxed.cif,-0.007727906,In2Sn3Hg7_gen_447_relaxed__1,6.090909090909091,0.8999540851465151
CrystalLLM-with-sg,formula_Ho6Hg2N_gen_3883_relaxed__1_relaxed.cif,0.00016999617,-7.544393578801007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho6Hg2N_gen_3883_relaxed__1_relaxed.cif,-0.2809003,Ho6Hg2N_gen_3883_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_In3BiAu_gen_8180_relaxed__1_relaxed.cif,-0.0015270822,-0.3135051636674951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3BiAu_gen_8180_relaxed__1_relaxed.cif,-0.11739533,In3BiAu_gen_8180_relaxed__1,3.4,2.0591260281974
CrystalLLM-with-sg,formula_H8(PdRh)3_gen_7481_relaxed__1_relaxed.cif,-0.00028456748,-0.0336818379948246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H8(PdRh)3_gen_7481_relaxed__1_relaxed.cif,-0.12072353,H8(PdRh)3_gen_7481_relaxed__1,3.4545454545454546,1.0756508696544755
CrystalLLM-with-sg,formula_HfZrNi2_gen_3026_relaxed__1_relaxed.cif,0.0005412847,-1.6860738497554453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZrNi2_gen_3026_relaxed__1_relaxed.cif,-0.27783403,HfZrNi2_gen_3026_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_H5S2O9_gen_1385_relaxed__1_relaxed.cif,0.999398,-0.9230819121454152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H5S2O9_gen_1385_relaxed__1_relaxed.cif,-1.0782645,H5S2O9_gen_1385_relaxed__1,1.3571428571428572,0.6102859818083951
CrystalLLM-with-sg,formula_ErScPd2_gen_7390_relaxed__1_relaxed.cif,-0.0012441389,-3.560777031238004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErScPd2_gen_7390_relaxed__1_relaxed.cif,0.7254691,ErScPd2_gen_7390_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ho3PdO6_gen_9533_relaxed__1_relaxed.cif,1.0002837,-1.464135632039833e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3PdO6_gen_9533_relaxed__1_relaxed.cif,-3.2411275,Ho3PdO6_gen_9533_relaxed__1,3.4,2.1071307505705477
CrystalLLM-with-sg,formula_HfZr2Cu_gen_9254_relaxed__1_relaxed.cif,0.00011502579,-4.826708151795837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZr2Cu_gen_9254_relaxed__1_relaxed.cif,-0.07003527,HfZr2Cu_gen_9254_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Hf2AlTl_gen_5771_relaxed__1_relaxed.cif,0.00040510297,1.8006500255203258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2AlTl_gen_5771_relaxed__1_relaxed.cif,-0.1410973,Hf2AlTl_gen_5771_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho7O13_gen_1767_relaxed__1_relaxed.cif,1.0010953,-3.513658134909192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho7O13_gen_1767_relaxed__1_relaxed.cif,-3.8380942,Ho7O13_gen_1767_relaxed__1,4.111111111111111,1.048220125784067
CrystalLLM-with-sg,formula_HfVO4_gen_11112_relaxed__1_relaxed.cif,-0.0023789108,-2.173313914603933e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfVO4_gen_11112_relaxed__1_relaxed.cif,-2.2568047,HfVO4_gen_11112_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_GeBiAu3_gen_8778_relaxed__1_relaxed.cif,0.0006761737,-0.8698352395001682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeBiAu3_gen_8778_relaxed__1_relaxed.cif,0.0048208386,GeBiAu3_gen_8778_relaxed__1,5.2,1.9390719429665317
CrystalLLM-with-sg,formula_HgBi3Pt_gen_4678_relaxed__1_relaxed.cif,-0.0006682351,-0.0822866150290645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgBi3Pt_gen_4678_relaxed__1_relaxed.cif,-0.21805993,HgBi3Pt_gen_4678_relaxed__1,5.0,1.8973665961010275
CrystalLLM-with-sg,formula_Ga3Ag7Au_gen_6119_relaxed__1_relaxed.cif,-0.0003937967,-0.0137686124494417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga3Ag7Au_gen_6119_relaxed__1_relaxed.cif,-0.058781803,Ga3Ag7Au_gen_6119_relaxed__1,10.166666666666666,1.9930434571835662
CrystalLLM-with-sg,formula_HoTmMn4_gen_4236_relaxed__1_relaxed.cif,-0.0004936196,-1.5241690517166628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTmMn4_gen_4236_relaxed__1_relaxed.cif,0.013770968,HoTmMn4_gen_4236_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_HfTi2Ag_gen_10129_relaxed__1_relaxed.cif,-0.0007368997,-2.1082389219512234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTi2Ag_gen_10129_relaxed__1_relaxed.cif,0.007765144,HfTi2Ag_gen_10129_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_HoScTlAg_gen_9749_relaxed__1_relaxed.cif,-0.0009239726,-0.0079934185262884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoScTlAg_gen_9749_relaxed__1_relaxed.cif,-0.33974636,HoScTlAg_gen_9749_relaxed__1,8.25,0.4330127018922193
CrystalLLM-with-sg,formula_HgPbAu2_gen_6493_relaxed__1_relaxed.cif,0.0011627562,-0.8285282273608318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPbAu2_gen_6493_relaxed__1_relaxed.cif,0.027688757,HgPbAu2_gen_6493_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Ga5Rh3Au2_gen_577_relaxed__1_relaxed.cif,-0.00055512786,-1.3245394429761612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga5Rh3Au2_gen_577_relaxed__1_relaxed.cif,-0.52124,Ga5Rh3Au2_gen_577_relaxed__1,4.875,0.7806247497997998
CrystalLLM-with-sg,formula_Ho8Te4As3S_gen_833_relaxed__1_relaxed.cif,1.000012,-2.258434484142369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho8Te4As3S_gen_833_relaxed__1_relaxed.cif,-1.5571594,Ho8Te4As3S_gen_833_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_HgS_gen_10473_relaxed__1_relaxed.cif,1.0001293,-0.1716839273596491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgS_gen_10473_relaxed__1_relaxed.cif,-0.29644698,HgS_gen_10473_relaxed__1,2.1666666666666665,1.343709624716425
CrystalLLM-with-sg,formula_Ho5TaN6_gen_346_relaxed__1_relaxed.cif,0.0009562224,-1.670860263751974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5TaN6_gen_346_relaxed__1_relaxed.cif,-1.3501091,Ho5TaN6_gen_346_relaxed__1,2.923076923076923,2.463941135084149
CrystalLLM-with-sg,formula_In2Sn2NO4_gen_10581_relaxed__1_relaxed.cif,0.9987869,-5.140694775736031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Sn2NO4_gen_10581_relaxed__1_relaxed.cif,-0.95939684,In2Sn2NO4_gen_10581_relaxed__1,2.5,0.9219544457292888
CrystalLLM-with-sg,formula_Fe3SnC_gen_8775_relaxed__1_relaxed.cif,0.0016018003,1.0272747828536985e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe3SnC_gen_8775_relaxed__1_relaxed.cif,0.026668563,Fe3SnC_gen_8775_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_HoHfSc2N4_gen_932_relaxed__1_relaxed.cif,1.0001996,-2.0325322318461858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoHfSc2N4_gen_932_relaxed__1_relaxed.cif,-1.8614208,HoHfSc2N4_gen_932_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-with-sg,formula_GdB2Os3_gen_3657_relaxed__1_relaxed.cif,-0.00060675293,-1.6145524230577986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GdB2Os3_gen_3657_relaxed__1_relaxed.cif,-0.39037216,GdB2Os3_gen_3657_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-with-sg,formula_GdSe2_gen_2992_relaxed__1_relaxed.cif,0.99993205,-1.5779384030763532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GdSe2_gen_2992_relaxed__1_relaxed.cif,-1.7496347,GdSe2_gen_2992_relaxed__1,3.3333333333333335,2.0548046676563256
CrystalLLM-with-sg,formula_ErCuSn_gen_137_relaxed__1_relaxed.cif,0.001503069,-2.2256355128170893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCuSn_gen_137_relaxed__1_relaxed.cif,-0.572905,ErCuSn_gen_137_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_HoTm3Sn4_gen_5005_relaxed__1_relaxed.cif,0.00071459264,-1.3596901051395056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTm3Sn4_gen_5005_relaxed__1_relaxed.cif,-0.6369929,HoTm3Sn4_gen_5005_relaxed__1,6.0,1.6583123951777
CrystalLLM-with-sg,formula_EuAg2_gen_5450_relaxed__1_relaxed.cif,0.0016299225,-2.1362988525436904e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuAg2_gen_5450_relaxed__1_relaxed.cif,-0.28816682,EuAg2_gen_5450_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ErMgPtRh_gen_2744_relaxed__1_relaxed.cif,-0.0011525787,-2.9582089394929723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMgPtRh_gen_2744_relaxed__1_relaxed.cif,0.28070876,ErMgPtRh_gen_2744_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_In2SbI_gen_332_relaxed__1_relaxed.cif,-0.00036521256,-0.1616014805718736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2SbI_gen_332_relaxed__1_relaxed.cif,-0.3695121,In2SbI_gen_332_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Fe2Rh_gen_4553_relaxed__1_relaxed.cif,-0.0010650828,-1.4414278726979057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe2Rh_gen_4553_relaxed__1_relaxed.cif,-0.05497183,Fe2Rh_gen_4553_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Eu2TlSb_gen_1005_relaxed__1_relaxed.cif,-0.0012430847,-1.226799343975403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2TlSb_gen_1005_relaxed__1_relaxed.cif,-0.3944776,Eu2TlSb_gen_1005_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Ho2GaPd_gen_3064_relaxed__1_relaxed.cif,-0.0008014925,-1.4068840145695274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2GaPd_gen_3064_relaxed__1_relaxed.cif,-0.79985905,Ho2GaPd_gen_3064_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ErHfPd_gen_10816_relaxed__1_relaxed.cif,-0.00031802803,4.2292259765227616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErHfPd_gen_10816_relaxed__1_relaxed.cif,-0.52529913,ErHfPd_gen_10816_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-with-sg,formula_HoTl3Sb3S8_gen_5769_relaxed__1_relaxed.cif,0.9987935,-4.230511701008772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTl3Sb3S8_gen_5769_relaxed__1_relaxed.cif,-1.286199,HoTl3Sb3S8_gen_5769_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_HoAl2_gen_4285_relaxed__1_relaxed.cif,-0.0005723983,-1.1182023822277505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAl2_gen_4285_relaxed__1_relaxed.cif,-0.48770723,HoAl2_gen_4285_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_HgSbPb4_gen_7095_relaxed__1_relaxed.cif,-0.0016362146,-1.4775729800116468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgSbPb4_gen_7095_relaxed__1_relaxed.cif,-0.035763964,HgSbPb4_gen_7095_relaxed__1,9.0,2.449489742783178
CrystalLLM-with-sg,formula_Hf2ScTlB_gen_4518_relaxed__1_relaxed.cif,-0.00049586967,-1.0352973719381644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2ScTlB_gen_4518_relaxed__1_relaxed.cif,0.12463766,Hf2ScTlB_gen_4518_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Er5TmP6_gen_8634_relaxed__1_relaxed.cif,-0.0007786006,-1.7694482450392168e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5TmP6_gen_8634_relaxed__1_relaxed.cif,-1.2065083,Er5TmP6_gen_8634_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_ErTlAg_gen_9331_relaxed__1_relaxed.cif,0.00022172928,-0.589223587907683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTlAg_gen_9331_relaxed__1_relaxed.cif,-0.28546223,ErTlAg_gen_9331_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Er9Sc7Cd2_gen_3505_relaxed__1_relaxed.cif,-0.001811523,-2.9360920931929715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er9Sc7Cd2_gen_3505_relaxed__1_relaxed.cif,0.014565289,Er9Sc7Cd2_gen_3505_relaxed__1,5.4,2.2
CrystalLLM-with-sg,formula_HfTiGe_gen_7637_relaxed__1_relaxed.cif,-0.00014571846,-8.500374286762494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTiGe_gen_7637_relaxed__1_relaxed.cif,-0.6554122,HfTiGe_gen_7637_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Eu2Al3Ni_gen_4083_relaxed__1_relaxed.cif,-0.0023600943,-2.860945245441189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2Al3Ni_gen_4083_relaxed__1_relaxed.cif,-0.4256953,Eu2Al3Ni_gen_4083_relaxed__1,8.333333333333334,5.467073155618908
CrystalLLM-with-sg,formula_Ho5Ir2_gen_8878_relaxed__1_relaxed.cif,0.0002516769,-0.6892492366839555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5Ir2_gen_8878_relaxed__1_relaxed.cif,-0.4540793,Ho5Ir2_gen_8878_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_HfTaFe4_gen_11484_relaxed__1_relaxed.cif,-4.8253685e-05,-1.75958033748915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTaFe4_gen_11484_relaxed__1_relaxed.cif,-0.038180143,HfTaFe4_gen_11484_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Eu2InAg_gen_2590_relaxed__1_relaxed.cif,-0.0015203431,5.0338646468354286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2InAg_gen_2590_relaxed__1_relaxed.cif,-0.40998167,Eu2InAg_gen_2590_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_EuMnCrP_gen_1668_relaxed__1_relaxed.cif,-0.00061350316,-3.130057766963725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuMnCrP_gen_1668_relaxed__1_relaxed.cif,0.30955744,EuMnCrP_gen_1668_relaxed__1,4.75,3.2691742076555053
CrystalLLM-with-sg,formula_ErZnRhO4_gen_10696_relaxed__1_relaxed.cif,-0.002387315,-2.998952511794407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErZnRhO4_gen_10696_relaxed__1_relaxed.cif,-1.0587685,ErZnRhO4_gen_10696_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_HfNbCoOs_gen_1868_relaxed__1_relaxed.cif,-0.000107284635,-3.95076289075502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfNbCoOs_gen_1868_relaxed__1_relaxed.cif,1.2278333,HfNbCoOs_gen_1868_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Gd(MoN3)2_gen_503_relaxed__1_relaxed.cif,3.5315752e-05,-0.2321027191177296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Gd(MoN3)2_gen_503_relaxed__1_relaxed.cif,-0.3192075,Gd(MoN3)2_gen_503_relaxed__1,1.8888888888888888,1.8525924445036739
CrystalLLM-with-sg,formula_InHg4_gen_9501_relaxed__1_relaxed.cif,-0.0014269166,-0.2570176772103585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InHg4_gen_9501_relaxed__1_relaxed.cif,-0.009019628,InHg4_gen_9501_relaxed__1,6.0,0.8944271909999159
CrystalLLM-with-sg,formula_ErMgPd8Pb_gen_6184_relaxed__1_relaxed.cif,-0.000730969,-0.033015255007786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMgPd8Pb_gen_6184_relaxed__1_relaxed.cif,-0.60338974,ErMgPd8Pb_gen_6184_relaxed__1,7.5,1.5
CrystalLLM-with-sg,formula_Hf6NiPt7_gen_7655_relaxed__1_relaxed.cif,-0.0012485385,-1.1809751525664085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf6NiPt7_gen_7655_relaxed__1_relaxed.cif,-0.9749706,Hf6NiPt7_gen_7655_relaxed__1,6.166666666666667,1.9075871903765995
CrystalLLM-with-sg,formula_IrPt2Rh_gen_4336_relaxed__1_relaxed.cif,-0.00032139197,-3.893584928998538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IrPt2Rh_gen_4336_relaxed__1_relaxed.cif,0.09845403,IrPt2Rh_gen_4336_relaxed__1,7.2,2.3151673805580453
CrystalLLM-with-sg,formula_Ho2CSe_gen_6311_relaxed__1_relaxed.cif,-0.00081614405,-3.0232647799425982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2CSe_gen_6311_relaxed__1_relaxed.cif,-0.55164754,Ho2CSe_gen_6311_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_Ho3(TmZn)2_gen_7871_relaxed__1_relaxed.cif,-0.0018410236,-1.6136351831543752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3(TmZn)2_gen_7871_relaxed__1_relaxed.cif,-0.3143757,Ho3(TmZn)2_gen_7871_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Er4Ge11Ru5_gen_7607_relaxed__1_relaxed.cif,-0.000275407,-0.1776421870026077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4Ge11Ru5_gen_7607_relaxed__1_relaxed.cif,-0.62957996,Er4Ge11Ru5_gen_7607_relaxed__1,4.266666666666667,2.14372469210847
CrystalLLM-with-sg,formula_Er8GaAg2_gen_6787_relaxed__1_relaxed.cif,-3.0234456e-05,-0.0261471525142241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er8GaAg2_gen_6787_relaxed__1_relaxed.cif,-0.34627593,Er8GaAg2_gen_6787_relaxed__1,4.333333333333333,1.1055415967851332
CrystalLLM-with-sg,formula_Ho2Ge3Ir4Pd_gen_905_relaxed__1_relaxed.cif,0.0008000806,-0.0921981109365265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Ge3Ir4Pd_gen_905_relaxed__1_relaxed.cif,-0.8693167,Ho2Ge3Ir4Pd_gen_905_relaxed__1,5.0,2.9154759474226504
CrystalLLM-with-sg,formula_IrF6_gen_6990_relaxed__1_relaxed.cif,1.0015996,-1.2203583875861408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IrF6_gen_6990_relaxed__1_relaxed.cif,-1.4334425,IrF6_gen_6990_relaxed__1,2.0,1.6903085094570331
CrystalLLM-with-sg,formula_Fe9Si2Ni5_gen_8767_relaxed__1_relaxed.cif,-0.00037971511,-9.607589402211037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe9Si2Ni5_gen_8767_relaxed__1_relaxed.cif,-0.25562292,Fe9Si2Ni5_gen_8767_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Hf5Sc6Co5_gen_2994_relaxed__1_relaxed.cif,-0.00074061006,-2.673033358497783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf5Sc6Co5_gen_2994_relaxed__1_relaxed.cif,-0.30853575,Hf5Sc6Co5_gen_2994_relaxed__1,5.5,2.29128784747792
CrystalLLM-with-sg,formula_EuCdIn2_gen_10642_relaxed__1_relaxed.cif,-0.0018160306,-1.0580400787749156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuCdIn2_gen_10642_relaxed__1_relaxed.cif,-0.34434283,EuCdIn2_gen_10642_relaxed__1,8.0,3.6742346141747673
CrystalLLM-with-sg,formula_Er6Te3AsP2_gen_6091_relaxed__1_relaxed.cif,0.9976007,-4.937047273915288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er6Te3AsP2_gen_6091_relaxed__1_relaxed.cif,-1.0919188,Er6Te3AsP2_gen_6091_relaxed__1,4.0,1.7728105208558367
CrystalLLM-with-sg,formula_Ho2Zn11Cu3_gen_3902_relaxed__1_relaxed.cif,-0.0013015792,-0.4069938071704216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Zn11Cu3_gen_3902_relaxed__1_relaxed.cif,-0.31100476,Ho2Zn11Cu3_gen_3902_relaxed__1,6.3,2.4919871588754225
CrystalLLM-with-sg,formula_HoRh2Pb_gen_9872_relaxed__1_relaxed.cif,0.0003920123,-2.213015802821257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoRh2Pb_gen_9872_relaxed__1_relaxed.cif,-0.44796708,HoRh2Pb_gen_9872_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Ho5BiSe10_gen_8326_relaxed__1_relaxed.cif,0.9992429,-0.0733143411844161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5BiSe10_gen_8326_relaxed__1_relaxed.cif,-1.6841786,Ho5BiSe10_gen_8326_relaxed__1,3.5,1.541103500742244
CrystalLLM-with-sg,formula_Ga5NiAg_gen_1450_relaxed__1_relaxed.cif,-0.0011168644,-2.794111845127635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga5NiAg_gen_1450_relaxed__1_relaxed.cif,-0.07290612,Ga5NiAg_gen_1450_relaxed__1,2.5714285714285716,1.6781914463529615
CrystalLLM-with-sg,formula_Ho2ZrScBi4_gen_5876_relaxed__1_relaxed.cif,-0.0010899641,-0.1104699313547198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2ZrScBi4_gen_5876_relaxed__1_relaxed.cif,-0.66874075,Ho2ZrScBi4_gen_5876_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_HoCuBi2S5_gen_8480_relaxed__1_relaxed.cif,0.99910986,-3.985487736204168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCuBi2S5_gen_8480_relaxed__1_relaxed.cif,-1.0734751,HoCuBi2S5_gen_8480_relaxed__1,2.625,1.1110243021644486
CrystalLLM-with-sg,formula_ErLuNi2_gen_11006_relaxed__1_relaxed.cif,-0.0005891472,-1.097305493851218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErLuNi2_gen_11006_relaxed__1_relaxed.cif,-0.4404089,ErLuNi2_gen_11006_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_FeSn2_gen_698_relaxed__1_relaxed.cif,0.00015559793,-1.1614839160217649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeSn2_gen_698_relaxed__1_relaxed.cif,0.09714857,FeSn2_gen_698_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_In3IrAu_gen_3956_relaxed__1_relaxed.cif,0.0006265864,-1.6402490817416338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3IrAu_gen_3956_relaxed__1_relaxed.cif,0.26825336,In3IrAu_gen_3956_relaxed__1,6.444444444444445,0.6849348892187751
CrystalLLM-with-sg,formula_HoHgPb_gen_3251_relaxed__1_relaxed.cif,-0.0024507977,-0.6298073967778175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoHgPb_gen_3251_relaxed__1_relaxed.cif,-0.33812165,HoHgPb_gen_3251_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Hf3P4_gen_4570_relaxed__1_relaxed.cif,-0.0011995584,-1.3650445482535358e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3P4_gen_4570_relaxed__1_relaxed.cif,-1.1291039,Hf3P4_gen_4570_relaxed__1,5.857142857142857,1.355261854357877
CrystalLLM-with-sg,formula_Ho2TmCd_gen_2858_relaxed__1_relaxed.cif,-0.00061066076,-1.734547144790947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2TmCd_gen_2858_relaxed__1_relaxed.cif,-0.12030712,Ho2TmCd_gen_2858_relaxed__1,9.0,1.0
CrystalLLM-with-sg,formula_Ho7In3Hg2_gen_10927_relaxed__1_relaxed.cif,-0.0002586171,-1.0758043605116874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho7In3Hg2_gen_10927_relaxed__1_relaxed.cif,-0.42655957,Ho7In3Hg2_gen_10927_relaxed__1,5.375,1.4086784586980805
CrystalLLM-with-sg,formula_Ga2Cu_gen_11383_relaxed__1_relaxed.cif,-0.001187861,-0.6661423313075351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2Cu_gen_11383_relaxed__1_relaxed.cif,0.10959229,Ga2Cu_gen_11383_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho3Ge5Pt_gen_6151_relaxed__1_relaxed.cif,-0.000633426,4.518535539215725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Ge5Pt_gen_6151_relaxed__1_relaxed.cif,-0.89525294,Ho3Ge5Pt_gen_6151_relaxed__1,4.5,2.7386127875258306
CrystalLLM-with-sg,formula_EuSi3_gen_7241_relaxed__1_relaxed.cif,0.0006711781,-1.0369998793515937e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuSi3_gen_7241_relaxed__1_relaxed.cif,-0.4404775,EuSi3_gen_7241_relaxed__1,4.571428571428571,2.498979383505128
CrystalLLM-with-sg,formula_Hf2IrOs_gen_8024_relaxed__1_relaxed.cif,-0.0008860901,-1.962376061110414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2IrOs_gen_8024_relaxed__1_relaxed.cif,-0.6509887,Hf2IrOs_gen_8024_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HoLuCuPd_gen_5056_relaxed__1_relaxed.cif,-0.0002882406,-0.1414066920451657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoLuCuPd_gen_5056_relaxed__1_relaxed.cif,-0.6859938,HoLuCuPd_gen_5056_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_FeNi5PdRh_gen_1129_relaxed__1_relaxed.cif,0.00075061247,-3.8230940481622016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeNi5PdRh_gen_1129_relaxed__1_relaxed.cif,0.29599595,FeNi5PdRh_gen_1129_relaxed__1,7.125,2.7585095613392387
CrystalLLM-with-sg,formula_Ga5CoRh4_gen_7446_relaxed__1_relaxed.cif,-0.0013396367,-3.0246142533526204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga5CoRh4_gen_7446_relaxed__1_relaxed.cif,-0.35757512,Ga5CoRh4_gen_7446_relaxed__1,4.2,1.32664991614216
CrystalLLM-with-sg,formula_Er7Al_gen_9003_relaxed__1_relaxed.cif,-0.0009852946,-2.108797488693193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er7Al_gen_9003_relaxed__1_relaxed.cif,-0.0025749803,Er7Al_gen_9003_relaxed__1,9.166666666666666,1.3437096247164249
CrystalLLM-with-sg,formula_Er6SiAs2S3_gen_4798_relaxed__1_relaxed.cif,0.00085071847,-2.937395602239002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er6SiAs2S3_gen_4798_relaxed__1_relaxed.cif,-2.0036006,Er6SiAs2S3_gen_4798_relaxed__1,3.7142857142857144,1.5779087167410373
CrystalLLM-with-sg,formula_Gd2ZnIn_gen_5733_relaxed__1_relaxed.cif,-0.00063260645,-0.6447092733493736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Gd2ZnIn_gen_5733_relaxed__1_relaxed.cif,-0.37260717,Gd2ZnIn_gen_5733_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HfGaIrRu_gen_1794_relaxed__1_relaxed.cif,-0.00075170025,-3.4153430810945453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfGaIrRu_gen_1794_relaxed__1_relaxed.cif,1.2242414,HfGaIrRu_gen_1794_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_EuAl4Ni_gen_11778_relaxed__1_relaxed.cif,-0.00058143586,-3.4513911140267086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuAl4Ni_gen_11778_relaxed__1_relaxed.cif,-0.42146537,EuAl4Ni_gen_11778_relaxed__1,6.666666666666667,2.494438257849294
CrystalLLM-with-sg,formula_Eu2TlZn_gen_3582_relaxed__1_relaxed.cif,-0.0004476905,-8.464895173975867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2TlZn_gen_3582_relaxed__1_relaxed.cif,-0.3327136,Eu2TlZn_gen_3582_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ErTm2Hf_gen_9470_relaxed__1_relaxed.cif,-0.00058634207,-1.846586034809012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTm2Hf_gen_9470_relaxed__1_relaxed.cif,0.1308029,ErTm2Hf_gen_9470_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_Ho2Tl3Sb_gen_6290_relaxed__1_relaxed.cif,-7.4096024e-05,-0.0773626134797524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Tl3Sb_gen_6290_relaxed__1_relaxed.cif,-0.51415086,Ho2Tl3Sb_gen_6290_relaxed__1,6.5,1.8929694486000912
CrystalLLM-with-sg,formula_HoZrSc2_gen_8155_relaxed__1_relaxed.cif,-0.00073088333,-0.4168801127894448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoZrSc2_gen_8155_relaxed__1_relaxed.cif,0.024582744,HoZrSc2_gen_8155_relaxed__1,7.0,2.8284271247461903
CrystalLLM-with-sg,formula_ErScCuNi_gen_8300_relaxed__1_relaxed.cif,0.002999764,-4.451235204866986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErScCuNi_gen_8300_relaxed__1_relaxed.cif,1.0759495,ErScCuNi_gen_8300_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_HoErNi2_gen_10886_relaxed__1_relaxed.cif,-0.00089356676,-2.738699880608079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErNi2_gen_10886_relaxed__1_relaxed.cif,-0.09932793,HoErNi2_gen_10886_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ho3Er4Sc5_gen_9425_relaxed__1_relaxed.cif,-0.0012046099,-1.053763950389042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Er4Sc5_gen_9425_relaxed__1_relaxed.cif,0.0071272254,Ho3Er4Sc5_gen_9425_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_HfAg2(BiS3)2_gen_11502_relaxed__1_relaxed.cif,0.99850094,-0.2804652357971877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfAg2(BiS3)2_gen_11502_relaxed__1_relaxed.cif,-0.7813581,HfAg2(BiS3)2_gen_11502_relaxed__1,1.8181818181818181,0.8331955809010617
CrystalLLM-with-sg,formula_EuHfV2O8_gen_10095_relaxed__1_relaxed.cif,-0.00013730302,-13.165638900783682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuHfV2O8_gen_10095_relaxed__1_relaxed.cif,-2.7878246,EuHfV2O8_gen_10095_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-with-sg,formula_Gd3ScCd2O8_gen_379_relaxed__1_relaxed.cif,0.99983823,-3.856800377339546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Gd3ScCd2O8_gen_379_relaxed__1_relaxed.cif,-2.440122,Gd3ScCd2O8_gen_379_relaxed__1,2.4285714285714284,1.049781318335648
CrystalLLM-with-sg,formula_ErCuTe2_gen_7893_relaxed__1_relaxed.cif,-0.0005036257,-1.839475409345524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCuTe2_gen_7893_relaxed__1_relaxed.cif,-0.85383105,ErCuTe2_gen_7893_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_ErSc2Hg_gen_1539_relaxed__1_relaxed.cif,-0.0020125397,-2.431152363017616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSc2Hg_gen_1539_relaxed__1_relaxed.cif,-0.12735832,ErSc2Hg_gen_1539_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_Hf2SnH2_gen_9620_relaxed__1_relaxed.cif,-0.001991678,-25.14791183549689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2SnH2_gen_9620_relaxed__1_relaxed.cif,0.54280496,Hf2SnH2_gen_9620_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_HoErTlCu_gen_10593_relaxed__1_relaxed.cif,-0.000454735,-0.4647229079410252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErTlCu_gen_10593_relaxed__1_relaxed.cif,-0.31156605,HoErTlCu_gen_10593_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Fe4P11S2_gen_5670_relaxed__1_relaxed.cif,0.002033271,-0.6498393211976791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe4P11S2_gen_5670_relaxed__1_relaxed.cif,-0.56012964,Fe4P11S2_gen_5670_relaxed__1,4.0,0.7071067811865476
CrystalLLM-with-sg,formula_ErCd5Pd2_gen_4126_relaxed__1_relaxed.cif,-0.0010447316,-1.2743338481018958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCd5Pd2_gen_4126_relaxed__1_relaxed.cif,-0.32363474,ErCd5Pd2_gen_4126_relaxed__1,5.5,2.1213203435596424
CrystalLLM-with-sg,formula_HfMgTl2(CuSe3)2_gen_8074_relaxed__1_relaxed.cif,0.99575436,-0.6256332434330384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfMgTl2(CuSe3)2_gen_8074_relaxed__1_relaxed.cif,-0.6279623,HfMgTl2(CuSe3)2_gen_8074_relaxed__1,2.5833333333333335,1.4409680388158819
CrystalLLM-with-sg,formula_HgPbS2_gen_5998_relaxed__1_relaxed.cif,0.9959861,-0.3629988575166616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPbS2_gen_5998_relaxed__1_relaxed.cif,-0.3443312,HgPbS2_gen_5998_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ho2ErRu_gen_11129_relaxed__1_relaxed.cif,-0.00079206005,-2.808742326287056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2ErRu_gen_11129_relaxed__1_relaxed.cif,-0.049053594,Ho2ErRu_gen_11129_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Ho2TmIn_gen_9855_relaxed__1_relaxed.cif,-0.00029474497,-6.19007221292353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2TmIn_gen_9855_relaxed__1_relaxed.cif,-0.24785408,Ho2TmIn_gen_9855_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho(BeAu)2_gen_5602_relaxed__1_relaxed.cif,-0.0003987141,-1.1221622199522086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(BeAu)2_gen_5602_relaxed__1_relaxed.cif,-0.55681276,Ho(BeAu)2_gen_5602_relaxed__1,3.6,2.5768197453450252
CrystalLLM-with-sg,formula_FeGeIr5_gen_7087_relaxed__1_relaxed.cif,-0.00062901527,-1.5602029292335178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeGeIr5_gen_7087_relaxed__1_relaxed.cif,-0.11842382,FeGeIr5_gen_7087_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-with-sg,formula_EuCd2Bi_gen_4434_relaxed__1_relaxed.cif,-0.0023659728,-2.2156180328389192e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuCd2Bi_gen_4434_relaxed__1_relaxed.cif,-0.46382737,EuCd2Bi_gen_4434_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ErCoSb_gen_7347_relaxed__1_relaxed.cif,-0.0012883097,-1.1753775296682533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCoSb_gen_7347_relaxed__1_relaxed.cif,-0.7058395,ErCoSb_gen_7347_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_GaSiSe2_gen_4848_relaxed__1_relaxed.cif,0.9998045,-0.8361687981444481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaSiSe2_gen_4848_relaxed__1_relaxed.cif,-0.36004364,GaSiSe2_gen_4848_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_ErLuTlIr2_gen_6894_relaxed__1_relaxed.cif,0.00025153533,-0.3288883217172615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErLuTlIr2_gen_6894_relaxed__1_relaxed.cif,-0.53604364,ErLuTlIr2_gen_6894_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_ErHfRu2_gen_6028_relaxed__1_relaxed.cif,-0.00090202317,-1.0610595930964076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErHfRu2_gen_6028_relaxed__1_relaxed.cif,-0.65295917,ErHfRu2_gen_6028_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_In2(PdAu)5_gen_2675_relaxed__1_relaxed.cif,-0.00043413043,-8.27686235711861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2(PdAu)5_gen_2675_relaxed__1_relaxed.cif,-0.32747188,In2(PdAu)5_gen_2675_relaxed__1,10.909090909090908,0.51425947722658
CrystalLLM-with-sg,formula_HSF2_gen_6371_relaxed__1_relaxed.cif,0.9996872,-2.8266485872464515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HSF2_gen_6371_relaxed__1_relaxed.cif,-1.481004,HSF2_gen_6371_relaxed__1,1.2222222222222223,0.628539361054709
CrystalLLM-with-sg,formula_HoHfScAl_gen_2534_relaxed__1_relaxed.cif,-0.0008036308,-5.668110267563537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoHfScAl_gen_2534_relaxed__1_relaxed.cif,1.2642124,HoHfScAl_gen_2534_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_I7Br_gen_6470_relaxed__1_relaxed.cif,0.9978838,-0.0782087851744802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_I7Br_gen_6470_relaxed__1_relaxed.cif,-0.2642724,I7Br_gen_6470_relaxed__1,1.5555555555555556,0.4969039949999533
CrystalLLM-with-sg,formula_Ho7Er3ScAg_gen_3182_relaxed__1_relaxed.cif,0.00039304048,-0.1774958222036583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho7Er3ScAg_gen_3182_relaxed__1_relaxed.cif,-0.15686314,Ho7Er3ScAg_gen_3182_relaxed__1,4.75,2.1065374432940898
CrystalLLM-with-sg,formula_FeSb2IrO8_gen_4139_relaxed__1_relaxed.cif,-0.001240354,-0.3484161010258487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeSb2IrO8_gen_4139_relaxed__1_relaxed.cif,-1.3726972,FeSb2IrO8_gen_4139_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_Ho5ScTe6_gen_515_relaxed__1_relaxed.cif,0.00040770322,-0.4397254579330643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5ScTe6_gen_515_relaxed__1_relaxed.cif,-1.426348,Ho5ScTe6_gen_515_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_ErZn2_gen_11749_relaxed__1_relaxed.cif,-0.0015430897,-1.4611334783671543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErZn2_gen_11749_relaxed__1_relaxed.cif,-0.374588,ErZn2_gen_11749_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ga2P2H3Pb_gen_3930_relaxed__1_relaxed.cif,0.9988388,-1.0463887008702455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2P2H3Pb_gen_3930_relaxed__1_relaxed.cif,-0.112898365,Ga2P2H3Pb_gen_3930_relaxed__1,2.0,1.118033988749895
CrystalLLM-with-sg,formula_HoEr(ReN3)2_gen_11002_relaxed__1_relaxed.cif,-0.00018839538,-1.753943263707339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoEr(ReN3)2_gen_11002_relaxed__1_relaxed.cif,-0.8500807,HoEr(ReN3)2_gen_11002_relaxed__1,3.25,1.1989578808281798
CrystalLLM-with-sg,formula_HoErC_gen_22_relaxed__1_relaxed.cif,-0.0005329028,-7.264356499053779e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErC_gen_22_relaxed__1_relaxed.cif,-0.3080225,HoErC_gen_22_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Hf8C5N_gen_855_relaxed__1_relaxed.cif,-0.00013233349,-16.007840305398226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf8C5N_gen_855_relaxed__1_relaxed.cif,-0.88764584,Hf8C5N_gen_855_relaxed__1,3.3333333333333335,1.9436506316151
CrystalLLM-with-sg,formula_Fe3Co5_gen_8072_relaxed__1_relaxed.cif,-0.0012669154,-6.324806672072656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe3Co5_gen_8072_relaxed__1_relaxed.cif,0.2547032,Fe3Co5_gen_8072_relaxed__1,7.0,2.756809750418044
CrystalLLM-with-sg,formula_Ho3Ga3NiGe2_gen_9931_relaxed__1_relaxed.cif,-0.00096134096,-8.94277666778149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Ga3NiGe2_gen_9931_relaxed__1_relaxed.cif,-0.7414981,Ho3Ga3NiGe2_gen_9931_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_ErGaIr_gen_3588_relaxed__1_relaxed.cif,-0.00038231164,-9.302384838601965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErGaIr_gen_3588_relaxed__1_relaxed.cif,-0.8931688,ErGaIr_gen_3588_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_Ho(PtRh)2_gen_3445_relaxed__1_relaxed.cif,-0.00069057196,-0.0142002674212669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(PtRh)2_gen_3445_relaxed__1_relaxed.cif,-0.7541108,Ho(PtRh)2_gen_3445_relaxed__1,10.5,1.118033988749895
CrystalLLM-with-sg,formula_Er4PdS6_gen_576_relaxed__1_relaxed.cif,0.0010766536,-0.5675292982814378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4PdS6_gen_576_relaxed__1_relaxed.cif,-1.7113193,Er4PdS6_gen_576_relaxed__1,2.5714285714285716,1.5907898179514348
CrystalLLM-with-sg,formula_Ho2Cd2Pd3_gen_4469_relaxed__1_relaxed.cif,7.1864575e-05,-1.7943937401691217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Cd2Pd3_gen_4469_relaxed__1_relaxed.cif,-0.65757364,Ho2Cd2Pd3_gen_4469_relaxed__1,5.2,1.6
CrystalLLM-with-sg,formula_HfAlIrRh_gen_10501_relaxed__1_relaxed.cif,0.002163522,-4.5519989314621565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfAlIrRh_gen_10501_relaxed__1_relaxed.cif,-0.4968549,HfAlIrRh_gen_10501_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ho2GaNi3_gen_1541_relaxed__1_relaxed.cif,-0.0013755411,-7.619284598260126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2GaNi3_gen_1541_relaxed__1_relaxed.cif,-0.5651126,Ho2GaNi3_gen_1541_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_Ho2Tm3Ir2_gen_6829_relaxed__1_relaxed.cif,-0.00019266456,-0.925394903156844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Tm3Ir2_gen_6829_relaxed__1_relaxed.cif,-0.46936068,Ho2Tm3Ir2_gen_6829_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Ho3Er2TmS6_gen_5349_relaxed__1_relaxed.cif,0.0024880208,-1.03713058864288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Er2TmS6_gen_5349_relaxed__1_relaxed.cif,-2.0235753,Ho3Er2TmS6_gen_5349_relaxed__1,5.666666666666667,1.3743685418725535
CrystalLLM-with-sg,formula_In2HgP5Se12_gen_9659_relaxed__1_relaxed.cif,0.9973136,-0.029850983510374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2HgP5Se12_gen_9659_relaxed__1_relaxed.cif,-0.29482967,In2HgP5Se12_gen_9659_relaxed__1,2.1052631578947367,1.1189627171299632
CrystalLLM-with-sg,formula_HoCu2Ge2Te2S11_gen_11303_relaxed__1_relaxed.cif,1.0006033,-0.071231035242435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCu2Ge2Te2S11_gen_11303_relaxed__1_relaxed.cif,-0.853356,HoCu2Ge2Te2S11_gen_11303_relaxed__1,2.4285714285714284,1.4498416521560311
CrystalLLM-with-sg,formula_Er7Zn3_gen_8836_relaxed__1_relaxed.cif,-0.0013791099,-0.5777443434298237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er7Zn3_gen_8836_relaxed__1_relaxed.cif,-0.2394526,Er7Zn3_gen_8836_relaxed__1,3.5454545454545454,1.4993111365882401
CrystalLLM-with-sg,formula_Er6GeTe3P2_gen_6276_relaxed__1_relaxed.cif,-0.00086532906,-1.7539462180617291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er6GeTe3P2_gen_6276_relaxed__1_relaxed.cif,-1.1946195,Er6GeTe3P2_gen_6276_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_EuSb2_gen_11682_relaxed__1_relaxed.cif,-0.0027681477,-2.254285581326041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuSb2_gen_11682_relaxed__1_relaxed.cif,-1.0173812,EuSb2_gen_11682_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ho2CdPb5_gen_11858_relaxed__1_relaxed.cif,-0.0024185888,-0.3232962422024424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2CdPb5_gen_11858_relaxed__1_relaxed.cif,-0.18185298,Ho2CdPb5_gen_11858_relaxed__1,6.571428571428571,1.3997084244475302
CrystalLLM-with-sg,formula_EuBiPt4_gen_8834_relaxed__1_relaxed.cif,-0.0021304972,-0.6695148537457578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuBiPt4_gen_8834_relaxed__1_relaxed.cif,-0.6917442,EuBiPt4_gen_8834_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Hg2SbPb_gen_7522_relaxed__1_relaxed.cif,-0.001097776,-0.9641973434564246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg2SbPb_gen_7522_relaxed__1_relaxed.cif,0.07762882,Hg2SbPb_gen_7522_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_GaCu2Pt_gen_4596_relaxed__1_relaxed.cif,-0.0009935834,-3.0950023158458947e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaCu2Pt_gen_4596_relaxed__1_relaxed.cif,-0.33493304,GaCu2Pt_gen_4596_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ErSc4Co5_gen_9494_relaxed__1_relaxed.cif,-0.0010667928,-1.5379434574715476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSc4Co5_gen_9494_relaxed__1_relaxed.cif,-0.3068453,ErSc4Co5_gen_9494_relaxed__1,4.8,1.98997487421324
CrystalLLM-with-sg,formula_Er8Cu2Ir_gen_1071_relaxed__1_relaxed.cif,0.00027558953,-0.4110882023253699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er8Cu2Ir_gen_1071_relaxed__1_relaxed.cif,-0.7877029,Er8Cu2Ir_gen_1071_relaxed__1,6.444444444444445,0.9558139185602919
CrystalLLM-with-sg,formula_Hg2Bi2Pb5_gen_6819_relaxed__1_relaxed.cif,-0.0010721684,-0.0519069201116639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg2Bi2Pb5_gen_6819_relaxed__1_relaxed.cif,-0.03747855,Hg2Bi2Pb5_gen_6819_relaxed__1,8.0,1.1281521496355325
CrystalLLM-with-sg,formula_Hf5ScN2_gen_4092_relaxed__1_relaxed.cif,-0.0023436323,-0.9543436071448032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf5ScN2_gen_4092_relaxed__1_relaxed.cif,-0.60824835,Hf5ScN2_gen_4092_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_HfCuAu2_gen_11651_relaxed__1_relaxed.cif,-0.00026882067,-1.097023721001083e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfCuAu2_gen_11651_relaxed__1_relaxed.cif,-0.38048553,HfCuAu2_gen_11651_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HfTaVRu_gen_4777_relaxed__1_relaxed.cif,-0.00047765672,-2.8505755050786217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTaVRu_gen_4777_relaxed__1_relaxed.cif,0.5364673,HfTaVRu_gen_4777_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ho4AgHg2Au_gen_1483_relaxed__1_relaxed.cif,-0.00018819794,-0.5812559435649206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4AgHg2Au_gen_1483_relaxed__1_relaxed.cif,-0.50135505,Ho4AgHg2Au_gen_1483_relaxed__1,5.777777777777778,1.2272623352430287
CrystalLLM-with-sg,formula_FeI3_gen_5255_relaxed__1_relaxed.cif,0.0023930036,-9.107365239891e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeI3_gen_5255_relaxed__1_relaxed.cif,-0.24369079,FeI3_gen_5255_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_InBi2_gen_4659_relaxed__1_relaxed.cif,0.0014687106,-0.6661530020071754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InBi2_gen_4659_relaxed__1_relaxed.cif,-0.0022924691,InBi2_gen_4659_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_ErHPd2Rh_gen_8660_relaxed__1_relaxed.cif,-7.306039e-05,-6.441876228073466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErHPd2Rh_gen_8660_relaxed__1_relaxed.cif,-0.6696764,ErHPd2Rh_gen_8660_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Hf3(PbSe4)2_gen_5636_relaxed__1_relaxed.cif,0.9989114,-0.0852818829138001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3(PbSe4)2_gen_5636_relaxed__1_relaxed.cif,-1.285437,Hf3(PbSe4)2_gen_5636_relaxed__1,2.75,1.299038105676658
CrystalLLM-with-sg,formula_ErMgCu6_gen_1436_relaxed__1_relaxed.cif,-0.0008644201,-0.0266359721991726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMgCu6_gen_1436_relaxed__1_relaxed.cif,-0.20166758,ErMgCu6_gen_1436_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-with-sg,formula_Ho(AlCu5)2_gen_6567_relaxed__1_relaxed.cif,0.000942979,-1.834763101501345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(AlCu5)2_gen_6567_relaxed__1_relaxed.cif,-0.25098556,Ho(AlCu5)2_gen_6567_relaxed__1,2.5,0.5
CrystalLLM-with-sg,formula_Ho3Ga3Ge2Ir_gen_11052_relaxed__1_relaxed.cif,-0.00038468093,-3.180533016934701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Ga3Ge2Ir_gen_11052_relaxed__1_relaxed.cif,-0.8125938,Ho3Ga3Ge2Ir_gen_11052_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_In2CuAg_gen_6703_relaxed__1_relaxed.cif,0.0009608343,-0.8797014464877912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2CuAg_gen_6703_relaxed__1_relaxed.cif,0.034994006,In2CuAg_gen_6703_relaxed__1,9.0,0.816496580927726
CrystalLLM-with-sg,formula_H3Pd7Se3_gen_5811_relaxed__1_relaxed.cif,-0.00080335885,-0.0348756397501986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H3Pd7Se3_gen_5811_relaxed__1_relaxed.cif,-0.28798217,H3Pd7Se3_gen_5811_relaxed__1,2.727272727272727,1.9582417480489107
CrystalLLM-with-sg,formula_HfAl2V_gen_4795_relaxed__1_relaxed.cif,-0.0016823187,-1.0803627079554423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfAl2V_gen_4795_relaxed__1_relaxed.cif,-0.33882874,HfAl2V_gen_4795_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Er4Ru9C7_gen_10080_relaxed__1_relaxed.cif,0.0011346266,-0.0432899522405423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4Ru9C7_gen_10080_relaxed__1_relaxed.cif,-0.28437608,Er4Ru9C7_gen_10080_relaxed__1,2.142857142857143,1.1248582677159729
CrystalLLM-with-sg,formula_Hf2HgRh2_gen_8054_relaxed__1_relaxed.cif,-0.0015081577,-0.4095245638261315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2HgRh2_gen_8054_relaxed__1_relaxed.cif,-0.6874306,Hf2HgRh2_gen_8054_relaxed__1,7.2,1.4696938456699067
CrystalLLM-with-sg,formula_In7Ga3Rh10_gen_3274_relaxed__1_relaxed.cif,-0.00063993037,-7.315120286208792e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In7Ga3Rh10_gen_3274_relaxed__1_relaxed.cif,-0.40365523,In7Ga3Rh10_gen_3274_relaxed__1,7.277777777777778,2.9402485827553875
CrystalLLM-with-sg,formula_Ho4TlCdAgPd_gen_7088_relaxed__1_relaxed.cif,0.00015635788,-0.4918299860895437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4TlCdAgPd_gen_7088_relaxed__1_relaxed.cif,-0.49073645,Ho4TlCdAgPd_gen_7088_relaxed__1,5.5,2.217355782608345
CrystalLLM-with-sg,formula_EuSn2HgSe4_gen_4318_relaxed__1_relaxed.cif,0.00061774626,-1.6480935966789143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuSn2HgSe4_gen_4318_relaxed__1_relaxed.cif,-0.9847169,EuSn2HgSe4_gen_4318_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_Fe5Si3_gen_3986_relaxed__1_relaxed.cif,-7.757172e-05,-5.739414302670342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe5Si3_gen_3986_relaxed__1_relaxed.cif,0.61276877,Fe5Si3_gen_3986_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_IrRh_gen_1749_relaxed__1_relaxed.cif,-0.0015204251,-4.9508153632382366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IrRh_gen_1749_relaxed__1_relaxed.cif,-0.01845701,IrRh_gen_1749_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HfTaTi2H_gen_1166_relaxed__1_relaxed.cif,-0.0007557012,-32.21190798383754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTaTi2H_gen_1166_relaxed__1_relaxed.cif,0.23614356,HfTaTi2H_gen_1166_relaxed__1,5.714285714285714,1.2777531299998797
CrystalLLM-with-sg,formula_HfHPdRh2_gen_6159_relaxed__1_relaxed.cif,-0.0023823008,-1.9607065321599946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfHPdRh2_gen_6159_relaxed__1_relaxed.cif,-0.6912482,HfHPdRh2_gen_6159_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_ErCuPbSe3_gen_3415_relaxed__1_relaxed.cif,1.0005329,-2.6813049385566683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCuPbSe3_gen_3415_relaxed__1_relaxed.cif,-1.0785431,ErCuPbSe3_gen_3415_relaxed__1,4.333333333333333,2.494438257849294
CrystalLLM-with-sg,formula_Ho4SnSb2Te_gen_6090_relaxed__1_relaxed.cif,-0.000111706555,-1.981727155554486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4SnSb2Te_gen_6090_relaxed__1_relaxed.cif,-0.5119724,Ho4SnSb2Te_gen_6090_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_ErSi3_gen_9058_relaxed__1_relaxed.cif,0.00033183023,-1.4182941273932302e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSi3_gen_9058_relaxed__1_relaxed.cif,-0.2823117,ErSi3_gen_9058_relaxed__1,6.5,3.278719262151
CrystalLLM-with-sg,formula_Ho2ErIr9_gen_8792_relaxed__1_relaxed.cif,0.7636517,-2.501628664393204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2ErIr9_gen_8792_relaxed__1_relaxed.cif,0.5551324,Ho2ErIr9_gen_8792_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_FeRu3_gen_5678_relaxed__1_relaxed.cif,-0.00035516545,-1.1882278025303503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeRu3_gen_5678_relaxed__1_relaxed.cif,0.49579415,FeRu3_gen_5678_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_HoCd2Au_gen_8590_relaxed__1_relaxed.cif,-0.0016834512,-1.002564031515492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCd2Au_gen_8590_relaxed__1_relaxed.cif,-0.31139106,HoCd2Au_gen_8590_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_InAu5_gen_10992_relaxed__1_relaxed.cif,0.0005376786,-0.1130100950085965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InAu5_gen_10992_relaxed__1_relaxed.cif,-0.09103567,InAu5_gen_10992_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ga2CuIr2_gen_10736_relaxed__1_relaxed.cif,-0.0011152215,-0.9830952260274608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2CuIr2_gen_10736_relaxed__1_relaxed.cif,-0.33741874,Ga2CuIr2_gen_10736_relaxed__1,8.4,0.7999999999999999
CrystalLLM-with-sg,formula_H2PdPtAu_gen_4808_relaxed__1_relaxed.cif,-0.0016959645,-15.717901685082303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H2PdPtAu_gen_4808_relaxed__1_relaxed.cif,0.021776736,H2PdPtAu_gen_4808_relaxed__1,1.3333333333333333,0.47140452079103173
CrystalLLM-with-sg,formula_Hf2Tl3S5_gen_11671_relaxed__1_relaxed.cif,0.99901557,-0.5639155133439213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2Tl3S5_gen_11671_relaxed__1_relaxed.cif,-1.143335,Hf2Tl3S5_gen_11671_relaxed__1,3.2,1.6613247725836149
CrystalLLM-with-sg,formula_Ir3Os_gen_5694_relaxed__1_relaxed.cif,-0.00012305379,-2.5630836175127194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ir3Os_gen_5694_relaxed__1_relaxed.cif,-0.19896951,Ir3Os_gen_5694_relaxed__1,8.4,0.4898979485566356
CrystalLLM-with-sg,formula_Er6Tm7Tl5_gen_163_relaxed__1_relaxed.cif,-0.0009613447,-2.617489429293681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er6Tm7Tl5_gen_163_relaxed__1_relaxed.cif,-2.2289796,Er6Tm7Tl5_gen_163_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Hf2ScCo2_gen_3858_relaxed__1_relaxed.cif,-0.00085075945,-1.1651507694041303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2ScCo2_gen_3858_relaxed__1_relaxed.cif,-0.32431042,Hf2ScCo2_gen_3858_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Eu(GePd)2_gen_1641_relaxed__1_relaxed.cif,0.0003519617,-1.7361511059576529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu(GePd)2_gen_1641_relaxed__1_relaxed.cif,-0.42204005,Eu(GePd)2_gen_1641_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HgTe_gen_1310_relaxed__1_relaxed.cif,-0.0010786168,-1.548892513780728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgTe_gen_1310_relaxed__1_relaxed.cif,0.016319439,HgTe_gen_1310_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_HoEr2Au_gen_8349_relaxed__1_relaxed.cif,-0.0001119636,-1.8391598255642672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoEr2Au_gen_8349_relaxed__1_relaxed.cif,-0.2590478,HoEr2Au_gen_8349_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Ho8In2Ga_gen_10191_relaxed__1_relaxed.cif,-0.0006193407,-1.03721220914739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho8In2Ga_gen_10191_relaxed__1_relaxed.cif,-0.6038745,Ho8In2Ga_gen_10191_relaxed__1,4.0,1.9436506316151
CrystalLLM-with-sg,formula_ErGaPd2_gen_10973_relaxed__1_relaxed.cif,-0.0007365756,-1.6346896626503309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErGaPd2_gen_10973_relaxed__1_relaxed.cif,-0.8757448,ErGaPd2_gen_10973_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HoIn4AgPdRh_gen_3177_relaxed__1_relaxed.cif,-0.00056530535,-1.2497367593206998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoIn4AgPdRh_gen_3177_relaxed__1_relaxed.cif,-0.47638535,HoIn4AgPdRh_gen_3177_relaxed__1,6.4,1.2000000000000002
CrystalLLM-with-sg,formula_HfMgZn2_gen_9665_relaxed__1_relaxed.cif,-0.0013826452,-0.4588177387310946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfMgZn2_gen_9665_relaxed__1_relaxed.cif,-0.21131818,HfMgZn2_gen_9665_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_In2GeF7_gen_10378_relaxed__1_relaxed.cif,1.0017916,-0.5408021959711594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2GeF7_gen_10378_relaxed__1_relaxed.cif,-2.5048087,In2GeF7_gen_10378_relaxed__1,2.0,1.247219128924647
CrystalLLM-with-sg,formula_Hf6Fe2Si3B5_gen_1671_relaxed__1_relaxed.cif,-0.00048374385,-0.1494154819828753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf6Fe2Si3B5_gen_1671_relaxed__1_relaxed.cif,-0.7607347,Hf6Fe2Si3B5_gen_1671_relaxed__1,2.111111111111111,1.3698697784375504
CrystalLLM-with-sg,formula_GeAsCl13_gen_644_relaxed__1_relaxed.cif,1.0015413,-0.4634223076159512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeAsCl13_gen_644_relaxed__1_relaxed.cif,-1.0393807,GeAsCl13_gen_644_relaxed__1,1.3333333333333333,0.7453559924999298
CrystalLLM-with-sg,formula_Hf(SiNi)2_gen_2657_relaxed__1_relaxed.cif,0.00016522035,-2.008587573336125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf(SiNi)2_gen_2657_relaxed__1_relaxed.cif,-0.7571348,Hf(SiNi)2_gen_2657_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_HoCdInAg_gen_1756_relaxed__1_relaxed.cif,-0.00032576174,-1.3793389426722114e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCdInAg_gen_1756_relaxed__1_relaxed.cif,-0.12218581,HoCdInAg_gen_1756_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho3ErCuSe7_gen_2825_relaxed__1_relaxed.cif,0.98441184,-0.749253493370507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3ErCuSe7_gen_2825_relaxed__1_relaxed.cif,-1.462986,Ho3ErCuSe7_gen_2825_relaxed__1,5.428571428571429,1.761261143705422
CrystalLLM-with-sg,formula_Hf12Ir3N4_gen_5855_relaxed__1_relaxed.cif,-0.00083762035,-0.0313641962409576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf12Ir3N4_gen_5855_relaxed__1_relaxed.cif,-1.360823,Hf12Ir3N4_gen_5855_relaxed__1,2.8,1.3759844960366863
CrystalLLM-with-sg,formula_GaCoNi2N_gen_8624_relaxed__1_relaxed.cif,-0.0006890148,-10.75804516037633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaCoNi2N_gen_8624_relaxed__1_relaxed.cif,0.60532165,GaCoNi2N_gen_8624_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-with-sg,formula_InAgI4_gen_11674_relaxed__1_relaxed.cif,0.99912846,-0.0642754298609932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InAgI4_gen_11674_relaxed__1_relaxed.cif,-0.65077543,InAgI4_gen_11674_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Er4BiC_gen_4441_relaxed__1_relaxed.cif,-0.0011586286,-1.2667081528323157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4BiC_gen_4441_relaxed__1_relaxed.cif,-0.4660512,Er4BiC_gen_4441_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-with-sg,formula_Ga4PdPt_gen_1866_relaxed__1_relaxed.cif,0.00018256158,-1.2993009862592988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga4PdPt_gen_1866_relaxed__1_relaxed.cif,-0.52844787,Ga4PdPt_gen_1866_relaxed__1,3.3333333333333335,2.2110831935702664
CrystalLLM-with-sg,formula_ErSbSe_gen_10641_relaxed__1_relaxed.cif,-0.0020352602,-8.067492611252038e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSbSe_gen_10641_relaxed__1_relaxed.cif,-1.4849147,ErSbSe_gen_10641_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_FeCo2Ni_gen_11310_relaxed__1_relaxed.cif,4.348159e-05,-1.0294003477126856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeCo2Ni_gen_11310_relaxed__1_relaxed.cif,-0.005997166,FeCo2Ni_gen_11310_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HoEr3(CuS3)2_gen_1778_relaxed__1_relaxed.cif,1.0024422,-13.778074947745104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoEr3(CuS3)2_gen_1778_relaxed__1_relaxed.cif,-1.141507,HoEr3(CuS3)2_gen_1778_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_ErTm_gen_9881_relaxed__1_relaxed.cif,-0.000485871,-0.2039428624717388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTm_gen_9881_relaxed__1_relaxed.cif,0.0065900236,ErTm_gen_9881_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_In2CoS4_gen_10710_relaxed__1_relaxed.cif,0.0007021725,-1.369702062369348e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2CoS4_gen_10710_relaxed__1_relaxed.cif,-0.5500611,In2CoS4_gen_10710_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Er5GaTe3Se_gen_7861_relaxed__1_relaxed.cif,-0.0012889318,-0.4752742283415994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5GaTe3Se_gen_7861_relaxed__1_relaxed.cif,-1.3806016,Er5GaTe3Se_gen_7861_relaxed__1,5.625,0.9921567416492215
CrystalLLM-with-sg,formula_HoAl2Rh_gen_3947_relaxed__1_relaxed.cif,-0.00051897764,-1.5740038132740362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAl2Rh_gen_3947_relaxed__1_relaxed.cif,-0.72798634,HoAl2Rh_gen_3947_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Hg2Se_gen_8901_relaxed__1_relaxed.cif,0.0030454323,1.5183254214542328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg2Se_gen_8901_relaxed__1_relaxed.cif,-0.08433431,Hg2Se_gen_8901_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Ho4GaAs2Se_gen_7753_relaxed__1_relaxed.cif,0.9968957,-1.849336490233487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4GaAs2Se_gen_7753_relaxed__1_relaxed.cif,-1.4151517,Ho4GaAs2Se_gen_7753_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_IrOs_gen_8255_relaxed__1_relaxed.cif,-0.0011852607,-4.147699253686638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IrOs_gen_8255_relaxed__1_relaxed.cif,0.09362054,IrOs_gen_8255_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ge2Rh2Se_gen_1901_relaxed__1_relaxed.cif,-0.000707902,-6.28860339390769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ge2Rh2Se_gen_1901_relaxed__1_relaxed.cif,-0.38505054,Ge2Rh2Se_gen_1901_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Hf2Zr_gen_6535_relaxed__1_relaxed.cif,0.0007754639,-2.0071538862076346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2Zr_gen_6535_relaxed__1_relaxed.cif,0.15974483,Hf2Zr_gen_6535_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_In6Ni2Pt_gen_401_relaxed__1_relaxed.cif,-0.0005123988,-1.751642098286827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In6Ni2Pt_gen_401_relaxed__1_relaxed.cif,-0.2252799,In6Ni2Pt_gen_401_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Eu2CuAs3Pd4_gen_6773_relaxed__1_relaxed.cif,-0.00015102327,-1.4684139169146255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2CuAs3Pd4_gen_6773_relaxed__1_relaxed.cif,-0.77449214,Eu2CuAs3Pd4_gen_6773_relaxed__1,2.75,1.7853571071357126
CrystalLLM-with-sg,formula_Ho3Er_gen_1464_relaxed__1_relaxed.cif,-0.0009534322,-0.2702933484893497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Er_gen_1464_relaxed__1_relaxed.cif,0.014942944,Ho3Er_gen_1464_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HPbCl4_gen_8419_relaxed__1_relaxed.cif,1.0003616,-0.2025323458863921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HPbCl4_gen_8419_relaxed__1_relaxed.cif,-1.0862104,HPbCl4_gen_8419_relaxed__1,2.3,1.9000000000000001
CrystalLLM-with-sg,formula_Ho3IrO_gen_9174_relaxed__1_relaxed.cif,0.00015611574,-3.117539817310376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3IrO_gen_9174_relaxed__1_relaxed.cif,-1.3066051,Ho3IrO_gen_9174_relaxed__1,4.0,4.147288270665544
CrystalLLM-with-sg,formula_HfTe3_gen_7115_relaxed__1_relaxed.cif,0.00092603266,-9.030894347925125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTe3_gen_7115_relaxed__1_relaxed.cif,-0.53694963,HfTe3_gen_7115_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_ErLuRhAu_gen_10987_relaxed__1_relaxed.cif,0.0011307038,-8.872726725936919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErLuRhAu_gen_10987_relaxed__1_relaxed.cif,-0.41492996,ErLuRhAu_gen_10987_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ErZn2Ga_gen_8909_relaxed__1_relaxed.cif,-0.00084830076,-0.7330005362474208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErZn2Ga_gen_8909_relaxed__1_relaxed.cif,0.104866564,ErZn2Ga_gen_8909_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho3Cu2Ge5_gen_3507_relaxed__1_relaxed.cif,-0.00042637438,-2.873507727371193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Cu2Ge5_gen_3507_relaxed__1_relaxed.cif,-0.540268,Ho3Cu2Ge5_gen_3507_relaxed__1,3.5555555555555554,1.892154040658489
CrystalLLM-with-sg,formula_Ho4ZnCu2Ni_gen_1900_relaxed__1_relaxed.cif,-0.00048859045,-0.9366464957296156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4ZnCu2Ni_gen_1900_relaxed__1_relaxed.cif,-0.33430576,Ho4ZnCu2Ni_gen_1900_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_GeSb_gen_6085_relaxed__1_relaxed.cif,0.00019586459,4.9358370976218644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeSb_gen_6085_relaxed__1_relaxed.cif,0.12954244,GeSb_gen_6085_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Er4SbAsS2_gen_3498_relaxed__1_relaxed.cif,0.99922025,-0.6334243773366385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4SbAsS2_gen_3498_relaxed__1_relaxed.cif,-1.8164046,Er4SbAsS2_gen_3498_relaxed__1,4.5,1.118033988749895
CrystalLLM-with-sg,formula_HgGePb2Se5_gen_7301_relaxed__1_relaxed.cif,0.9972091,-0.1376026829160962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgGePb2Se5_gen_7301_relaxed__1_relaxed.cif,-0.26362166,HgGePb2Se5_gen_7301_relaxed__1,2.533333333333333,1.4544949486180951
CrystalLLM-with-sg,formula_ErTmSc(TlSe2)3_gen_2276_relaxed__1_relaxed.cif,1.0014601,-4.333285481462953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTmSc(TlSe2)3_gen_2276_relaxed__1_relaxed.cif,-0.92271316,ErTmSc(TlSe2)3_gen_2276_relaxed__1,4.888888888888889,3.7251232476089355
CrystalLLM-with-sg,formula_HgGeSe3_gen_9266_relaxed__1_relaxed.cif,0.9978384,-0.8400934921453206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgGeSe3_gen_9266_relaxed__1_relaxed.cif,-0.14733393,HgGeSe3_gen_9266_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-with-sg,formula_Ho4Co2Sn5_gen_7419_relaxed__1_relaxed.cif,0.0013935082,-1.820849132226413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4Co2Sn5_gen_7419_relaxed__1_relaxed.cif,-0.5875905,Ho4Co2Sn5_gen_7419_relaxed__1,4.2,2.3579652245103193
CrystalLLM-with-sg,formula_H(PdPt)2_gen_3216_relaxed__1_relaxed.cif,-0.0010995567,-1.2647681563283255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H(PdPt)2_gen_3216_relaxed__1_relaxed.cif,-0.051126376,H(PdPt)2_gen_3216_relaxed__1,4.8,3.54400902933387
CrystalLLM-with-sg,formula_Ho6AlTl2_gen_6048_relaxed__1_relaxed.cif,0.0001999177,-7.76175936500435e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho6AlTl2_gen_6048_relaxed__1_relaxed.cif,-0.29478782,Ho6AlTl2_gen_6048_relaxed__1,7.333333333333333,2.3570226039551585
CrystalLLM-with-sg,formula_Eu2MgTl_gen_4660_relaxed__1_relaxed.cif,-0.00046802312,-2.582846621144858e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2MgTl_gen_4660_relaxed__1_relaxed.cif,-0.21922728,Eu2MgTl_gen_4660_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Er4Zn2CdCu_gen_4069_relaxed__1_relaxed.cif,-0.0009129122,-1.076274503316294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4Zn2CdCu_gen_4069_relaxed__1_relaxed.cif,-0.25461674,Er4Zn2CdCu_gen_4069_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HfTiNiMo_gen_11429_relaxed__1_relaxed.cif,0.00026464462,-3.795466949792646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTiNiMo_gen_11429_relaxed__1_relaxed.cif,-0.06626349,HfTiNiMo_gen_11429_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HoMn2SiC_gen_2948_relaxed__1_relaxed.cif,-0.0014662743,-3.6176780344713286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoMn2SiC_gen_2948_relaxed__1_relaxed.cif,-0.4769797,HoMn2SiC_gen_2948_relaxed__1,2.25,0.4330127018922193
CrystalLLM-with-sg,formula_Er5Tm3Sb4_gen_7015_relaxed__1_relaxed.cif,-0.0020884946,-1.940135463939056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5Tm3Sb4_gen_7015_relaxed__1_relaxed.cif,-0.2424566,Er5Tm3Sb4_gen_7015_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Ho(CuSi)2_gen_10772_relaxed__1_relaxed.cif,5.4836273e-05,-2.130996441129771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(CuSi)2_gen_10772_relaxed__1_relaxed.cif,-0.14187056,Ho(CuSi)2_gen_10772_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho(ZnAg)6_gen_7552_relaxed__1_relaxed.cif,-0.0001947172,-0.9200522777743914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(ZnAg)6_gen_7552_relaxed__1_relaxed.cif,-0.24291632,Ho(ZnAg)6_gen_7552_relaxed__1,5.428571428571429,2.3819045715047236
CrystalLLM-with-sg,formula_GaCuH8_gen_8310_relaxed__1_relaxed.cif,0.99671865,-1.3569096859842011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaCuH8_gen_8310_relaxed__1_relaxed.cif,-0.017823696,GaCuH8_gen_8310_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_GePdAu_gen_4057_relaxed__1_relaxed.cif,0.0015900917,-0.1590519021498158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GePdAu_gen_4057_relaxed__1_relaxed.cif,-0.24895729,GePdAu_gen_4057_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_Ga2Sb3(As4Pb)3_gen_793_relaxed__1_relaxed.cif,0.0008886084,-0.0360434963229596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2Sb3(As4Pb)3_gen_793_relaxed__1_relaxed.cif,-0.031113327,Ga2Sb3(As4Pb)3_gen_793_relaxed__1,3.0555555555555554,0.8480187512485415
CrystalLLM-with-sg,formula_HRh3Au_gen_3207_relaxed__1_relaxed.cif,-0.0010034554,-17.905577110519328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HRh3Au_gen_3207_relaxed__1_relaxed.cif,1.2432202,HRh3Au_gen_3207_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Gd2MgTl_gen_5490_relaxed__1_relaxed.cif,-0.0015822239,-7.351138855232417e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Gd2MgTl_gen_5490_relaxed__1_relaxed.cif,-0.32486045,Gd2MgTl_gen_5490_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ho3ErTl3Te8_gen_8559_relaxed__1_relaxed.cif,0.5009133,-5.915674701994276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3ErTl3Te8_gen_8559_relaxed__1_relaxed.cif,-0.73573256,Ho3ErTl3Te8_gen_8559_relaxed__1,6.666666666666667,0.7453559924999299
CrystalLLM-with-sg,formula_GaRuN_gen_5119_relaxed__1_relaxed.cif,-0.0011474043,-0.60543755071327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaRuN_gen_5119_relaxed__1_relaxed.cif,-0.18979391,GaRuN_gen_5119_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_ErTm2HfP4_gen_5844_relaxed__1_relaxed.cif,-0.00141773,-0.6888255494106521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTm2HfP4_gen_5844_relaxed__1_relaxed.cif,-1.227818,ErTm2HfP4_gen_5844_relaxed__1,5.5,0.8660254037844386
CrystalLLM-with-sg,formula_HoZrIr2_gen_11577_relaxed__1_relaxed.cif,-0.0007600337,-2.8126901258584334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoZrIr2_gen_11577_relaxed__1_relaxed.cif,-0.3921088,HoZrIr2_gen_11577_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ho3GeSe2_gen_7970_relaxed__1_relaxed.cif,-0.0022373833,-1.229907080089386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3GeSe2_gen_7970_relaxed__1_relaxed.cif,-1.9097294,Ho3GeSe2_gen_7970_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_InPtO4_gen_2430_relaxed__1_relaxed.cif,0.009621888,-2.051536720925367e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InPtO4_gen_2430_relaxed__1_relaxed.cif,-1.3825699,InPtO4_gen_2430_relaxed__1,3.6666666666666665,1.699673171197595
CrystalLLM-with-sg,formula_H3F8_gen_10192_relaxed__1_relaxed.cif,0.99947715,-0.4031956919565149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H3F8_gen_10192_relaxed__1_relaxed.cif,-1.2314539,H3F8_gen_10192_relaxed__1,1.1818181818181819,0.38569460791993504
CrystalLLM-with-sg,formula_ErGaAu4_gen_357_relaxed__1_relaxed.cif,0.00046228617,-0.841762385709075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErGaAu4_gen_357_relaxed__1_relaxed.cif,-0.32704815,ErGaAu4_gen_357_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_HoIn2Pb_gen_1884_relaxed__1_relaxed.cif,0.0008683577,-0.4382928929305117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoIn2Pb_gen_1884_relaxed__1_relaxed.cif,-0.36125523,HoIn2Pb_gen_1884_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Hf3Ti5O_gen_5136_relaxed__1_relaxed.cif,-0.00032022223,-1.3560123891314553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3Ti5O_gen_5136_relaxed__1_relaxed.cif,-3.0820572,Hf3Ti5O_gen_5136_relaxed__1,3.3157894736842106,0.9761703679469161
CrystalLLM-with-sg,formula_EuH2_gen_3760_relaxed__1_relaxed.cif,-0.0011831559,-1.6414492844720218e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuH2_gen_3760_relaxed__1_relaxed.cif,-0.67249167,EuH2_gen_3760_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Hg5S2Cl_gen_7696_relaxed__1_relaxed.cif,0.99940443,-3.397176492680572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg5S2Cl_gen_7696_relaxed__1_relaxed.cif,-0.44187692,Hg5S2Cl_gen_7696_relaxed__1,2.625,0.8569568250501305
CrystalLLM-with-sg,formula_HfCuNi2_gen_8151_relaxed__1_relaxed.cif,-8.1166625e-05,-3.897559018308359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfCuNi2_gen_8151_relaxed__1_relaxed.cif,0.32710704,HfCuNi2_gen_8151_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_ErNb3N4_gen_6684_relaxed__1_relaxed.cif,0.0007164404,-1.9155512624568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErNb3N4_gen_6684_relaxed__1_relaxed.cif,-1.3543353,ErNb3N4_gen_6684_relaxed__1,3.625,0.9921567416492215
CrystalLLM-with-sg,formula_ErHfSc_gen_5344_relaxed__1_relaxed.cif,-0.0011504181,-0.4464410882252359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErHfSc_gen_5344_relaxed__1_relaxed.cif,0.055716023,ErHfSc_gen_5344_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho3Er(TmTe3)2_gen_7302_relaxed__1_relaxed.cif,0.99820435,-9.207297228865129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Er(TmTe3)2_gen_7302_relaxed__1_relaxed.cif,-1.1885811,Ho3Er(TmTe3)2_gen_7302_relaxed__1,6.0,1.2649110640673518
CrystalLLM-with-sg,formula_GaPbAu_gen_8831_relaxed__1_relaxed.cif,0.00036497414,-1.1848130503035266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaPbAu_gen_8831_relaxed__1_relaxed.cif,-0.07512343,GaPbAu_gen_8831_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_Hf2BiAs_gen_6578_relaxed__1_relaxed.cif,-0.001229506,-0.8030688408796156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2BiAs_gen_6578_relaxed__1_relaxed.cif,-0.6518361,Hf2BiAs_gen_6578_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Ho5Tl2Ag_gen_2034_relaxed__1_relaxed.cif,0.0005697608,-1.5212109562298697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5Tl2Ag_gen_2034_relaxed__1_relaxed.cif,0.51147246,Ho5Tl2Ag_gen_2034_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Hg2PSe7_gen_619_relaxed__1_relaxed.cif,0.99756956,-0.0613558947006762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg2PSe7_gen_619_relaxed__1_relaxed.cif,-0.25673813,Hg2PSe7_gen_619_relaxed__1,1.7777777777777777,0.9162456945817024
CrystalLLM-with-sg,formula_HfZr3O_gen_4489_relaxed__1_relaxed.cif,-0.0004896708,-9.684713788667548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZr3O_gen_4489_relaxed__1_relaxed.cif,0.44158933,HfZr3O_gen_4489_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_InCu3_gen_11444_relaxed__1_relaxed.cif,-0.00096635893,-1.1833218825604773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCu3_gen_11444_relaxed__1_relaxed.cif,-0.0027064532,InCu3_gen_11444_relaxed__1,10.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ho9Cu2Sb3S4_gen_4688_relaxed__1_relaxed.cif,0.0009537898,-1.3385260322179044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho9Cu2Sb3S4_gen_4688_relaxed__1_relaxed.cif,-1.4990702,Ho9Cu2Sb3S4_gen_4688_relaxed__1,3.7777777777777777,2.199887763691481
CrystalLLM-with-sg,formula_Ga5Ni14_gen_1222_relaxed__1_relaxed.cif,-0.00045431405,-0.1668273767105621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga5Ni14_gen_1222_relaxed__1_relaxed.cif,-0.3003784,Ga5Ni14_gen_1222_relaxed__1,8.466666666666667,1.359738536958076
CrystalLLM-with-sg,formula_HgPtI2_gen_4931_relaxed__1_relaxed.cif,-0.0013805851,-4.7246297238521894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPtI2_gen_4931_relaxed__1_relaxed.cif,0.054795578,HgPtI2_gen_4931_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Er4Ga4Ru3_gen_4168_relaxed__1_relaxed.cif,-0.0019408427,-0.2654039559710955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4Ga4Ru3_gen_4168_relaxed__1_relaxed.cif,-0.51811,Er4Ga4Ru3_gen_4168_relaxed__1,5.636363636363637,3.053246477044848
CrystalLLM-with-sg,formula_Hf10Ni3Pt5_gen_82_relaxed__1_relaxed.cif,-0.0008243546,-0.0307746162531291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf10Ni3Pt5_gen_82_relaxed__1_relaxed.cif,-0.782601,Hf10Ni3Pt5_gen_82_relaxed__1,5.0,1.6583123951777
CrystalLLM-with-sg,formula_HPb2F6_gen_8587_relaxed__1_relaxed.cif,0.9969628,-15.694050632982394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HPb2F6_gen_8587_relaxed__1_relaxed.cif,-2.3953638,HPb2F6_gen_8587_relaxed__1,2.2222222222222223,1.617802197617893
CrystalLLM-with-sg,formula_In2HgI8_gen_9393_relaxed__1_relaxed.cif,0.9967724,-0.3004939930988278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2HgI8_gen_9393_relaxed__1_relaxed.cif,-0.60385954,In2HgI8_gen_9393_relaxed__1,2.111111111111111,0.8748897637790901
CrystalLLM-with-sg,formula_HoSc3Al8_gen_2959_relaxed__1_relaxed.cif,0.00019987673,-1.3699603542703918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoSc3Al8_gen_2959_relaxed__1_relaxed.cif,-0.40932563,HoSc3Al8_gen_2959_relaxed__1,7.125,0.7806247497997998
CrystalLLM-with-sg,formula_ErSc(CuGe)2_gen_7758_relaxed__1_relaxed.cif,-0.00083022565,-0.1004291628409391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSc(CuGe)2_gen_7758_relaxed__1_relaxed.cif,-0.7246183,ErSc(CuGe)2_gen_7758_relaxed__1,4.4,0.7999999999999999
CrystalLLM-with-sg,formula_In3Sn5Pb2_gen_5565_relaxed__1_relaxed.cif,-0.0006559901,-0.0236509667195304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3Sn5Pb2_gen_5565_relaxed__1_relaxed.cif,-0.01873304,In3Sn5Pb2_gen_5565_relaxed__1,8.454545454545455,1.1570838237598051
CrystalLLM-with-sg,formula_HoTm2Sc5_gen_10042_relaxed__1_relaxed.cif,-0.0008629747,-1.2131193237083304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTm2Sc5_gen_10042_relaxed__1_relaxed.cif,0.039355353,HoTm2Sc5_gen_10042_relaxed__1,8.333333333333334,1.1055415967851332
CrystalLLM-with-sg,formula_InCu4(AgAu2)5_gen_6756_relaxed__1_relaxed.cif,0.0001263246,-0.0146153496099981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCu4(AgAu2)5_gen_6756_relaxed__1_relaxed.cif,0.012063444,InCu4(AgAu2)5_gen_6756_relaxed__1,6.842105263157895,1.8711988246980187
CrystalLLM-with-sg,formula_In2HgCl_gen_5573_relaxed__1_relaxed.cif,-0.0003602393,-1.5839808276279044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2HgCl_gen_5573_relaxed__1_relaxed.cif,-0.44970152,In2HgCl_gen_5573_relaxed__1,4.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ga10CoIr2_gen_1148_relaxed__1_relaxed.cif,-0.0010881051,-0.9243042420586254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga10CoIr2_gen_1148_relaxed__1_relaxed.cif,-0.22865829,Ga10CoIr2_gen_1148_relaxed__1,8.0,1.5118578920369088
CrystalLLM-with-sg,formula_Hf3NbV8_gen_6880_relaxed__1_relaxed.cif,0.00019492954,-1.7444009056682486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3NbV8_gen_6880_relaxed__1_relaxed.cif,0.3121216,Hf3NbV8_gen_6880_relaxed__1,2.5,1.8929694486000912
CrystalLLM-with-sg,formula_HfSb2_gen_9654_relaxed__1_relaxed.cif,-0.0008727312,-2.7310361567754773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfSb2_gen_9654_relaxed__1_relaxed.cif,-0.39343697,HfSb2_gen_9654_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_HoZrIn2_gen_1914_relaxed__1_relaxed.cif,0.00031415,-1.805347373528284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoZrIn2_gen_1914_relaxed__1_relaxed.cif,-0.32788813,HoZrIn2_gen_1914_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_Ho3Ag_gen_3117_relaxed__1_relaxed.cif,0.0010017715,-0.1173145913575827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Ag_gen_3117_relaxed__1_relaxed.cif,-0.18599153,Ho3Ag_gen_3117_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Hf2ZrRh_gen_6317_relaxed__1_relaxed.cif,-7.510558e-05,-7.35780793558689e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2ZrRh_gen_6317_relaxed__1_relaxed.cif,-0.48992473,Hf2ZrRh_gen_6317_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_GaFeCoNi_gen_10648_relaxed__1_relaxed.cif,-0.0010500699,-4.1089819675576384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaFeCoNi_gen_10648_relaxed__1_relaxed.cif,-0.10564324,GaFeCoNi_gen_10648_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HfFeRh2_gen_8173_relaxed__1_relaxed.cif,-0.0018088967,-2.9742070027003744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfFeRh2_gen_8173_relaxed__1_relaxed.cif,0.73152316,HfFeRh2_gen_8173_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Ho2Be2Os2C_gen_11614_relaxed__1_relaxed.cif,0.0018788092,-12.510235717139633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Be2Os2C_gen_11614_relaxed__1_relaxed.cif,-0.025622725,Ho2Be2Os2C_gen_11614_relaxed__1,4.0,2.0976176963403033
CrystalLLM-with-sg,formula_EuHoAg4_gen_7609_relaxed__1_relaxed.cif,-0.0016951486,-0.9092680625972438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuHoAg4_gen_7609_relaxed__1_relaxed.cif,-0.3046487,EuHoAg4_gen_7609_relaxed__1,5.0,1.8257418583505538
CrystalLLM-with-sg,formula_HoTmHgOs_gen_11902_relaxed__1_relaxed.cif,-5.064532e-05,-1.5820953023968864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTmHgOs_gen_11902_relaxed__1_relaxed.cif,-0.25860634,HoTmHgOs_gen_11902_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_Hf2Te3I_gen_8636_relaxed__1_relaxed.cif,-4.2114407e-05,-0.380776469164279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2Te3I_gen_8636_relaxed__1_relaxed.cif,-1.0807415,Hf2Te3I_gen_8636_relaxed__1,3.3333333333333335,1.4907119849998598
CrystalLLM-with-sg,formula_GaCu5Ni_gen_7542_relaxed__1_relaxed.cif,4.2218715e-05,-0.9430276635314097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaCu5Ni_gen_7542_relaxed__1_relaxed.cif,-0.025661409,GaCu5Ni_gen_7542_relaxed__1,7.714285714285714,1.4846149779161806
CrystalLLM-with-sg,formula_HoEr3Tm3Sc_gen_505_relaxed__1_relaxed.cif,-0.0007834472,-1.0029269257770317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoEr3Tm3Sc_gen_505_relaxed__1_relaxed.cif,0.03343752,HoEr3Tm3Sc_gen_505_relaxed__1,8.222222222222221,3.1190375216929334
CrystalLLM-with-sg,formula_Ho6Tl2Co_gen_7574_relaxed__1_relaxed.cif,-0.00096478313,-3.062551813170607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho6Tl2Co_gen_7574_relaxed__1_relaxed.cif,-0.28476048,Ho6Tl2Co_gen_7574_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_Er8Te3PS3_gen_6286_relaxed__1_relaxed.cif,0.998943,-2.00318312797912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er8Te3PS3_gen_6286_relaxed__1_relaxed.cif,-1.8214325,Er8Te3PS3_gen_6286_relaxed__1,4.6,0.9165151389911681
CrystalLLM-with-sg,formula_HoCuI_gen_5174_relaxed__1_relaxed.cif,-0.0014155358,-4.195502812917072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCuI_gen_5174_relaxed__1_relaxed.cif,-0.9180095,HoCuI_gen_5174_relaxed__1,5.0,2.8284271247461903
CrystalLLM-with-sg,formula_Ho3In_gen_1039_relaxed__1_relaxed.cif,-0.00043139607,-0.752356834069396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3In_gen_1039_relaxed__1_relaxed.cif,-0.35303873,Ho3In_gen_1039_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_GePdPt_gen_3502_relaxed__1_relaxed.cif,-0.00094247237,-2.4876761464711548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GePdPt_gen_3502_relaxed__1_relaxed.cif,0.16908306,GePdPt_gen_3502_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Hf2TaH2_gen_1753_relaxed__1_relaxed.cif,0.00053470954,-29.769235355137216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2TaH2_gen_1753_relaxed__1_relaxed.cif,0.28835902,Hf2TaH2_gen_1753_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_GaBO3_gen_7111_relaxed__1_relaxed.cif,0.99975324,-2.9253472758184413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaBO3_gen_7111_relaxed__1_relaxed.cif,-2.3978877,GaBO3_gen_7111_relaxed__1,2.235294117647059,1.3516617991854185
CrystalLLM-with-sg,formula_HfTaSn_gen_1432_relaxed__1_relaxed.cif,0.00054431334,-1.3481509448114928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTaSn_gen_1432_relaxed__1_relaxed.cif,-0.2800324,HfTaSn_gen_1432_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_HoMnRu3_gen_1630_relaxed__1_relaxed.cif,-0.0022129454,-1.1452154003231213e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoMnRu3_gen_1630_relaxed__1_relaxed.cif,-0.052308157,HoMnRu3_gen_1630_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_InSnBr3_gen_1158_relaxed__1_relaxed.cif,0.9994066,-0.3337590341465382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InSnBr3_gen_1158_relaxed__1_relaxed.cif,-0.6990522,InSnBr3_gen_1158_relaxed__1,3.0,1.3333333333333333
CrystalLLM-with-sg,formula_HoScZn2_gen_94_relaxed__1_relaxed.cif,-0.0024785139,-8.68056695962978e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoScZn2_gen_94_relaxed__1_relaxed.cif,-0.3590175,HoScZn2_gen_94_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Eu2TlAs_gen_3970_relaxed__1_relaxed.cif,-0.0014443249,-1.6546186433500505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2TlAs_gen_3970_relaxed__1_relaxed.cif,-0.8378998,Eu2TlAs_gen_3970_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HoGa2Ru_gen_9765_relaxed__1_relaxed.cif,-0.001662448,-3.226948528424783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoGa2Ru_gen_9765_relaxed__1_relaxed.cif,1.1206778,HoGa2Ru_gen_9765_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_IrOs4Rh_gen_3414_relaxed__1_relaxed.cif,-0.0014909022,-0.8160512035414557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IrOs4Rh_gen_3414_relaxed__1_relaxed.cif,0.21675342,IrOs4Rh_gen_3414_relaxed__1,7.428571428571429,1.6781914463529615
CrystalLLM-with-sg,formula_Hf5Bi_gen_6065_relaxed__1_relaxed.cif,-0.0007657334,-1.9753280655732808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf5Bi_gen_6065_relaxed__1_relaxed.cif,0.13512376,Hf5Bi_gen_6065_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_In3HgF6_gen_2263_relaxed__1_relaxed.cif,1.0029181,-0.1825801885146218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3HgF6_gen_2263_relaxed__1_relaxed.cif,-2.4915874,In3HgF6_gen_2263_relaxed__1,2.5454545454545454,1.5587661999529319
CrystalLLM-with-sg,formula_Ga5CoMo_gen_8876_relaxed__1_relaxed.cif,-0.0012288876,-0.994892353262206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga5CoMo_gen_8876_relaxed__1_relaxed.cif,-0.16201906,Ga5CoMo_gen_8876_relaxed__1,8.571428571428571,0.9035079029052513
CrystalLLM-with-sg,formula_InAu2I5_gen_5163_relaxed__1_relaxed.cif,0.9982952,-0.8737117805442594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InAu2I5_gen_5163_relaxed__1_relaxed.cif,-0.45053262,InAu2I5_gen_5163_relaxed__1,2.25,0.82915619758885
CrystalLLM-with-sg,formula_Ho2Ag9Pd_gen_7843_relaxed__1_relaxed.cif,-0.0006631613,-2.3334580463475736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Ag9Pd_gen_7843_relaxed__1_relaxed.cif,-0.24542075,Ho2Ag9Pd_gen_7843_relaxed__1,5.333333333333333,1.9720265943665387
CrystalLLM-with-sg,formula_HfTi5_gen_3751_relaxed__1_relaxed.cif,-0.0009837002,-5.074459176230275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTi5_gen_3751_relaxed__1_relaxed.cif,0.73731244,HfTi5_gen_3751_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_GaAu3_gen_4437_relaxed__1_relaxed.cif,0.0008991584,-1.5721356439289356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaAu3_gen_4437_relaxed__1_relaxed.cif,-0.16970666,GaAu3_gen_4437_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_EuSnPd_gen_6593_relaxed__1_relaxed.cif,0.00020295382,-0.9385465334044693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuSnPd_gen_6593_relaxed__1_relaxed.cif,-0.7040248,EuSnPd_gen_6593_relaxed__1,4.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_ErCuNi4_gen_2931_relaxed__1_relaxed.cif,0.00050760433,-3.678872199533796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCuNi4_gen_2931_relaxed__1_relaxed.cif,0.3730599,ErCuNi4_gen_2931_relaxed__1,6.25,1.713913650100261
CrystalLLM-with-sg,formula_HgRh2F7_gen_4322_relaxed__1_relaxed.cif,-0.00017726421,-0.1808546729511363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgRh2F7_gen_4322_relaxed__1_relaxed.cif,-1.7330626,HgRh2F7_gen_4322_relaxed__1,2.0,1.247219128924647
CrystalLLM-with-sg,formula_In2HgS_gen_8707_relaxed__1_relaxed.cif,-0.00014160573,-1.4025794209216584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2HgS_gen_8707_relaxed__1_relaxed.cif,-0.4366418,In2HgS_gen_8707_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_HfNi_gen_4597_relaxed__1_relaxed.cif,0.00015226007,-0.8986890197597494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfNi_gen_4597_relaxed__1_relaxed.cif,-0.44426155,HfNi_gen_4597_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_GaAg(BiSe2)2_gen_1179_relaxed__1_relaxed.cif,0.00031983107,-1.9263046061963085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaAg(BiSe2)2_gen_1179_relaxed__1_relaxed.cif,-0.13984686,GaAg(BiSe2)2_gen_1179_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_HgPb4Au5_gen_4242_relaxed__1_relaxed.cif,-1.2516975e-05,-0.4727290544013616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPb4Au5_gen_4242_relaxed__1_relaxed.cif,0.0060896277,HgPb4Au5_gen_4242_relaxed__1,5.777777777777778,1.133115447465063
CrystalLLM-with-sg,formula_HfZrBeCu_gen_545_relaxed__1_relaxed.cif,0.000644017,-1.4622791156557895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZrBeCu_gen_545_relaxed__1_relaxed.cif,-0.13115853,HfZrBeCu_gen_545_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ErCd7_gen_6257_relaxed__1_relaxed.cif,-0.0033011436,-0.6082587579908487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCd7_gen_6257_relaxed__1_relaxed.cif,-0.20042771,ErCd7_gen_6257_relaxed__1,8.0,2.6186146828319083
CrystalLLM-with-sg,formula_Ga2Ag3_gen_1033_relaxed__1_relaxed.cif,-0.00059774145,-0.9454945965389576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2Ag3_gen_1033_relaxed__1_relaxed.cif,-0.028575435,Ga2Ag3_gen_1033_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Er5Fe_gen_8068_relaxed__1_relaxed.cif,-0.0012890473,-4.975269667868311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5Fe_gen_8068_relaxed__1_relaxed.cif,0.48193142,Er5Fe_gen_8068_relaxed__1,4.285714285714286,2.3123448651769496
CrystalLLM-with-sg,formula_Ho(MnFe5)2_gen_5853_relaxed__1_relaxed.cif,-0.0012106076,-3.944235330568901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(MnFe5)2_gen_5853_relaxed__1_relaxed.cif,0.13187104,Ho(MnFe5)2_gen_5853_relaxed__1,4.571428571428571,2.3211538298959886
CrystalLLM-with-sg,formula_Ga(CuNi)3_gen_8579_relaxed__1_relaxed.cif,-0.00010589883,-1.0208480709550329e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga(CuNi)3_gen_8579_relaxed__1_relaxed.cif,-0.15261018,Ga(CuNi)3_gen_8579_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_EuCd2Pt3_gen_10692_relaxed__1_relaxed.cif,-0.0017569251,-0.0355515395538388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuCd2Pt3_gen_10692_relaxed__1_relaxed.cif,-0.70362854,EuCd2Pt3_gen_10692_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ErB5Ru_gen_11750_relaxed__1_relaxed.cif,-0.00097381696,-3.600599930789719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErB5Ru_gen_11750_relaxed__1_relaxed.cif,-0.509503,ErB5Ru_gen_11750_relaxed__1,3.5,2.0
CrystalLLM-with-sg,formula_Ho2Tm2Al_gen_5186_relaxed__1_relaxed.cif,-6.35162e-05,-4.807327423388737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Tm2Al_gen_5186_relaxed__1_relaxed.cif,-0.27675557,Ho2Tm2Al_gen_5186_relaxed__1,3.727272727272727,1.5427784316797402
CrystalLLM-with-sg,formula_HfZrSc_gen_4875_relaxed__1_relaxed.cif,-6.215647e-05,-3.9056075772959886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZrSc_gen_4875_relaxed__1_relaxed.cif,0.02211152,HfZrSc_gen_4875_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Ga2CuTe4_gen_10446_relaxed__1_relaxed.cif,0.99892855,-1.3763740548655866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2CuTe4_gen_10446_relaxed__1_relaxed.cif,-0.35690045,Ga2CuTe4_gen_10446_relaxed__1,3.4285714285714284,0.49487165930539345
CrystalLLM-with-sg,formula_ErMgTlAg_gen_5518_relaxed__1_relaxed.cif,-0.00017350167,-1.1641885712555822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMgTlAg_gen_5518_relaxed__1_relaxed.cif,0.024913013,ErMgTlAg_gen_5518_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_GaF2_gen_8325_relaxed__1_relaxed.cif,1.0009638,-1.554538789913931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaF2_gen_8325_relaxed__1_relaxed.cif,-2.1991808,GaF2_gen_8325_relaxed__1,1.6666666666666667,0.7453559924999298
CrystalLLM-with-sg,formula_HgPtAu2_gen_283_relaxed__1_relaxed.cif,0.0005330369,-0.8924503018292047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPtAu2_gen_283_relaxed__1_relaxed.cif,-0.08460157,HgPtAu2_gen_283_relaxed__1,7.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Er4P2HS_gen_6047_relaxed__1_relaxed.cif,1.0005114,-3.8793401823725455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4P2HS_gen_6047_relaxed__1_relaxed.cif,-1.4402016,Er4P2HS_gen_6047_relaxed__1,3.0,1.2649110640673518
CrystalLLM-with-sg,formula_Fe2RuPt_gen_8931_relaxed__1_relaxed.cif,-3.3352524e-05,-1.334914525985483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe2RuPt_gen_8931_relaxed__1_relaxed.cif,-0.1003627,Fe2RuPt_gen_8931_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_GeSIBr7_gen_6997_relaxed__1_relaxed.cif,0.9981352,-0.2072644807585535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeSIBr7_gen_6997_relaxed__1_relaxed.cif,-0.5555332,GeSIBr7_gen_6997_relaxed__1,1.375,0.6959705453537527
CrystalLLM-with-sg,formula_Hg4Pb5_gen_2539_relaxed__1_relaxed.cif,-0.0024614446,-0.4898412037393191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg4Pb5_gen_2539_relaxed__1_relaxed.cif,-0.03625831,Hg4Pb5_gen_2539_relaxed__1,11.0,1.0
CrystalLLM-with-sg,formula_Fe5Ge_gen_9068_relaxed__1_relaxed.cif,-0.0005415827,-3.734101328817469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe5Ge_gen_9068_relaxed__1_relaxed.cif,0.41023627,Fe5Ge_gen_9068_relaxed__1,4.285714285714286,1.1605769149479945
CrystalLLM-with-sg,formula_In3GaO6_gen_11230_relaxed__1_relaxed.cif,1.0004185,-0.0914084146896136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3GaO6_gen_11230_relaxed__1_relaxed.cif,-1.515626,In3GaO6_gen_11230_relaxed__1,2.473684210526316,1.6973174206944317
CrystalLLM-with-sg,formula_InPdCl4_gen_1636_relaxed__1_relaxed.cif,-0.0025210604,-0.2480899303243355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InPdCl4_gen_1636_relaxed__1_relaxed.cif,-1.0903527,InPdCl4_gen_1636_relaxed__1,2.25,1.6393596310755
CrystalLLM-with-sg,formula_HoErPt2_gen_1831_relaxed__1_relaxed.cif,-0.0013484992,-2.041890432580572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErPt2_gen_1831_relaxed__1_relaxed.cif,-0.602574,HoErPt2_gen_1831_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HoHg4_gen_10836_relaxed__1_relaxed.cif,-0.0014206246,-4.29363658179354e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoHg4_gen_10836_relaxed__1_relaxed.cif,-0.29290468,HoHg4_gen_10836_relaxed__1,9.0,1.4142135623730951
CrystalLLM-with-sg,formula_InAgPb_gen_6595_relaxed__1_relaxed.cif,0.00028135628,-0.305688155556799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InAgPb_gen_6595_relaxed__1_relaxed.cif,7.6144934e-06,InAgPb_gen_6595_relaxed__1,5.0,2.160246899469287
CrystalLLM-with-sg,formula_HoErAlZn_gen_4096_relaxed__1_relaxed.cif,-0.0013416708,-1.3023956996759394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErAlZn_gen_4096_relaxed__1_relaxed.cif,-0.2138507,HoErAlZn_gen_4096_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Fe2CoPtN_gen_5505_relaxed__1_relaxed.cif,-0.0010279156,-9.118309497410508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe2CoPtN_gen_5505_relaxed__1_relaxed.cif,-0.15327573,Fe2CoPtN_gen_5505_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_H5O3_gen_4497_relaxed__1_relaxed.cif,0.99888337,-39.90497130207484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H5O3_gen_4497_relaxed__1_relaxed.cif,-1.0369439,H5O3_gen_4497_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Ho2MgRu_gen_2782_relaxed__1_relaxed.cif,-0.0011568666,-6.56019504187369e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2MgRu_gen_2782_relaxed__1_relaxed.cif,-0.31026337,Ho2MgRu_gen_2782_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_HfZnAu_gen_1822_relaxed__1_relaxed.cif,-0.00097078085,5.636507492254752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZnAu_gen_1822_relaxed__1_relaxed.cif,-0.40503567,HfZnAu_gen_1822_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_HfCo_gen_10949_relaxed__1_relaxed.cif,-0.0011957735,-5.979967713989919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfCo_gen_10949_relaxed__1_relaxed.cif,-0.44988504,HfCo_gen_10949_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HfGaCuPt2_gen_4934_relaxed__1_relaxed.cif,-0.00059747696,-1.272586044779641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfGaCuPt2_gen_4934_relaxed__1_relaxed.cif,-0.77548254,HfGaCuPt2_gen_4934_relaxed__1,8.0,1.2649110640673518
CrystalLLM-with-sg,formula_GeSb3Te5_gen_7645_relaxed__1_relaxed.cif,0.0011599138,-0.0539246636929098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeSb3Te5_gen_7645_relaxed__1_relaxed.cif,-0.28410375,GeSb3Te5_gen_7645_relaxed__1,2.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_InCuAg2_gen_4560_relaxed__1_relaxed.cif,-0.00074043125,-0.9197169096165276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCuAg2_gen_4560_relaxed__1_relaxed.cif,0.038273185,InCuAg2_gen_4560_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_ErZrPdPt_gen_7415_relaxed__1_relaxed.cif,-0.0005840659,-3.063392710619242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErZrPdPt_gen_7415_relaxed__1_relaxed.cif,-0.18136905,ErZrPdPt_gen_7415_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_HoLuNiPt_gen_6259_relaxed__1_relaxed.cif,-0.0010069311,6.423295486773047e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoLuNiPt_gen_6259_relaxed__1_relaxed.cif,-1.1564558,HoLuNiPt_gen_6259_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HoGe2OsRu_gen_9030_relaxed__1_relaxed.cif,0.0010881275,-1.1674039138100063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoGe2OsRu_gen_9030_relaxed__1_relaxed.cif,0.71399605,HoGe2OsRu_gen_9030_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_HgPdAu2_gen_8362_relaxed__1_relaxed.cif,-0.00060386956,-1.501800540257346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPdAu2_gen_8362_relaxed__1_relaxed.cif,-0.0913386,HgPdAu2_gen_8362_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Er8Ni2Rh_gen_6671_relaxed__1_relaxed.cif,-0.0012562759,-2.0413399780670347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er8Ni2Rh_gen_6671_relaxed__1_relaxed.cif,-0.74828124,Er8Ni2Rh_gen_6671_relaxed__1,5.0,2.5298221281347035
CrystalLLM-with-sg,formula_Ir6RuRh_gen_5952_relaxed__1_relaxed.cif,-0.0009111315,-2.287919360796039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ir6RuRh_gen_5952_relaxed__1_relaxed.cif,-0.48276636,Ir6RuRh_gen_5952_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HfAlZn2_gen_7365_relaxed__1_relaxed.cif,-0.0001539886,-2.297303299818213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfAlZn2_gen_7365_relaxed__1_relaxed.cif,-0.26401493,HfAlZn2_gen_7365_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_HfPdF6_gen_3237_relaxed__1_relaxed.cif,0.0018967837,-3.937695294491372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfPdF6_gen_3237_relaxed__1_relaxed.cif,-1.7289817,HfPdF6_gen_3237_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_HgSe_gen_6077_relaxed__1_relaxed.cif,-0.0015408173,-4.4677824718588806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgSe_gen_6077_relaxed__1_relaxed.cif,-0.1678305,HgSe_gen_6077_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ErBi2IO8_gen_926_relaxed__1_relaxed.cif,-0.0014388561,-6.355441596028284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErBi2IO8_gen_926_relaxed__1_relaxed.cif,-1.5001374,ErBi2IO8_gen_926_relaxed__1,2.3333333333333335,1.1055415967851334
CrystalLLM-with-sg,formula_Hf2Co_gen_981_relaxed__1_relaxed.cif,-0.0010051206,-3.6521787855316914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2Co_gen_981_relaxed__1_relaxed.cif,1.253549,Hf2Co_gen_981_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_FeNi5Sb2_gen_9436_relaxed__1_relaxed.cif,0.00046890974,-0.0096375464381118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeNi5Sb2_gen_9436_relaxed__1_relaxed.cif,-0.15637787,FeNi5Sb2_gen_9436_relaxed__1,9.0,3.0
CrystalLLM-with-sg,formula_InNi3_gen_9308_relaxed__1_relaxed.cif,-0.0002028048,-8.024795304932293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InNi3_gen_9308_relaxed__1_relaxed.cif,-0.06529066,InNi3_gen_9308_relaxed__1,7.666666666666667,1.5456030825826175
CrystalLLM-with-sg,formula_GaSeO4_gen_2617_relaxed__1_relaxed.cif,0.99941087,-0.505984020451562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaSeO4_gen_2617_relaxed__1_relaxed.cif,-1.328354,GaSeO4_gen_2617_relaxed__1,1.9090909090909092,1.083306844346635
CrystalLLM-with-sg,formula_Ga8Ni3Ag_gen_7105_relaxed__1_relaxed.cif,0.002271518,-1.7128169631651946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga8Ni3Ag_gen_7105_relaxed__1_relaxed.cif,-0.11858845,Ga8Ni3Ag_gen_7105_relaxed__1,3.2,2.4
CrystalLLM-with-sg,formula_ErMgRu_gen_1985_relaxed__1_relaxed.cif,-0.000447046,-2.682914742754917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMgRu_gen_1985_relaxed__1_relaxed.cif,0.017396703,ErMgRu_gen_1985_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_In7Hg8Bi_gen_3538_relaxed__1_relaxed.cif,-0.0022565275,-0.156079773101634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In7Hg8Bi_gen_3538_relaxed__1_relaxed.cif,-0.013661429,In7Hg8Bi_gen_3538_relaxed__1,6.117647058823529,1.1314931800983143
CrystalLLM-with-sg,formula_Fe3Ni2_gen_11411_relaxed__1_relaxed.cif,0.00030057505,-5.765915835854601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe3Ni2_gen_11411_relaxed__1_relaxed.cif,1.4488173,Fe3Ni2_gen_11411_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_H3Pd4_gen_4155_relaxed__1_relaxed.cif,-0.0007415116,-10.15452152414298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H3Pd4_gen_4155_relaxed__1_relaxed.cif,-0.1395033,H3Pd4_gen_4155_relaxed__1,3.6,1.2
CrystalLLM-with-sg,formula_Ir3OsPt_gen_10966_relaxed__1_relaxed.cif,-0.0008754693,-2.5338437476815296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ir3OsPt_gen_10966_relaxed__1_relaxed.cif,-0.27534994,Ir3OsPt_gen_10966_relaxed__1,5.6,5.238320341483518
CrystalLLM-with-sg,formula_HfScCo4_gen_3508_relaxed__1_relaxed.cif,-0.00075032935,-1.9266401630916496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfScCo4_gen_3508_relaxed__1_relaxed.cif,-0.4017393,HfScCo4_gen_3508_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ho2FeNi3P4_gen_2724_relaxed__1_relaxed.cif,-0.0007368699,-0.0352391091367587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2FeNi3P4_gen_2724_relaxed__1_relaxed.cif,-1.0181886,Ho2FeNi3P4_gen_2724_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_ErBeOs_gen_104_relaxed__1_relaxed.cif,-5.5048615e-05,-7.637924135728867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErBeOs_gen_104_relaxed__1_relaxed.cif,0.4653512,ErBeOs_gen_104_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HfZrMo4_gen_10829_relaxed__1_relaxed.cif,0.00047596917,1.1627667330161317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZrMo4_gen_10829_relaxed__1_relaxed.cif,1.3530254e-05,HfZrMo4_gen_10829_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_In(PtSe)2_gen_7183_relaxed__1_relaxed.cif,-0.000862021,-6.052803014520741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In(PtSe)2_gen_7183_relaxed__1_relaxed.cif,-0.5646647,In(PtSe)2_gen_7183_relaxed__1,3.2,0.39999999999999997
CrystalLLM-with-sg,formula_Ho2ZnNi_gen_8983_relaxed__1_relaxed.cif,-0.0008544475,-0.3811556551098804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2ZnNi_gen_8983_relaxed__1_relaxed.cif,-0.40745354,Ho2ZnNi_gen_8983_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ho3Er2Tm5_gen_10205_relaxed__1_relaxed.cif,-0.0007319376,-0.184590417567693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Er2Tm5_gen_10205_relaxed__1_relaxed.cif,0.04262328,Ho3Er2Tm5_gen_10205_relaxed__1,8.11111111111111,0.5665577237325317
CrystalLLM-with-sg,formula_GdPbO_gen_8691_relaxed__1_relaxed.cif,0.00059624016,-1.2470425146387976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GdPbO_gen_8691_relaxed__1_relaxed.cif,-2.4296858,GdPbO_gen_8691_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ir5Rh4_gen_3280_relaxed__1_relaxed.cif,-0.0008140765,-0.0062544745977303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ir5Rh4_gen_3280_relaxed__1_relaxed.cif,0.05762498,Ir5Rh4_gen_3280_relaxed__1,6.8,0.7483314773547882
CrystalLLM-with-sg,formula_EuAg2Hg_gen_297_relaxed__1_relaxed.cif,0.0024659,-128.79275143965984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuAg2Hg_gen_297_relaxed__1_relaxed.cif,0.17309102,EuAg2Hg_gen_297_relaxed__1,4.2,4.354308211415448
CrystalLLM-with-sg,formula_EuNi(GePt)2_gen_5641_relaxed__1_relaxed.cif,-0.00015360862,-4.511339417443017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuNi(GePt)2_gen_5641_relaxed__1_relaxed.cif,-0.6621454,EuNi(GePt)2_gen_5641_relaxed__1,8.0,3.7859388972001824
CrystalLLM-with-sg,formula_Hf4B5H9_gen_109_relaxed__1_relaxed.cif,-0.0016596429,-0.0307823836574686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf4B5H9_gen_109_relaxed__1_relaxed.cif,-0.35368556,Hf4B5H9_gen_109_relaxed__1,2.176470588235294,1.1496953109230625
CrystalLLM-with-sg,formula_HPtS2_gen_5911_relaxed__1_relaxed.cif,-0.0016272143,-0.8484727778267835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HPtS2_gen_5911_relaxed__1_relaxed.cif,-0.5190581,HPtS2_gen_5911_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_Ho3Er2Cu3_gen_579_relaxed__1_relaxed.cif,0.00024572015,-2.0945755240497803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Er2Cu3_gen_579_relaxed__1_relaxed.cif,-0.25688642,Ho3Er2Cu3_gen_579_relaxed__1,10.285714285714286,0.6998542122237652
CrystalLLM-with-sg,formula_HoTm11Bi8_gen_7186_relaxed__1_relaxed.cif,-0.0010365061,-4.619426614785749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTm11Bi8_gen_7186_relaxed__1_relaxed.cif,-0.6856128,HoTm11Bi8_gen_7186_relaxed__1,5.571428571428571,0.9035079029052513
CrystalLLM-with-sg,formula_Ho3Zn2Cu_gen_5890_relaxed__1_relaxed.cif,-0.0004672557,-8.324398300935224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Zn2Cu_gen_5890_relaxed__1_relaxed.cif,-0.31827217,Ho3Zn2Cu_gen_5890_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HfCu4Hg_gen_3371_relaxed__1_relaxed.cif,-0.0007262416,-1.7940909515075094e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfCu4Hg_gen_3371_relaxed__1_relaxed.cif,-0.01923792,HfCu4Hg_gen_3371_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_HoTmScAg_gen_8953_relaxed__1_relaxed.cif,-0.00031193718,-5.815074699903968e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTmScAg_gen_8953_relaxed__1_relaxed.cif,-0.16669084,HoTmScAg_gen_8953_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HoTaFe4_gen_3476_relaxed__1_relaxed.cif,0.00081498176,-2.24332793059379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTaFe4_gen_3476_relaxed__1_relaxed.cif,0.030745745,HoTaFe4_gen_3476_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_EuMgAu2_gen_5879_relaxed__1_relaxed.cif,4.765764e-05,-2.2716763329999483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuMgAu2_gen_5879_relaxed__1_relaxed.cif,-0.5819713,EuMgAu2_gen_5879_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_HfTi2H_gen_4807_relaxed__1_relaxed.cif,-0.0013844259,5.8603022527534726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTi2H_gen_4807_relaxed__1_relaxed.cif,-0.47443265,HfTi2H_gen_4807_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ho7Sn(GePd)5_gen_2704_relaxed__1_relaxed.cif,0.00033224747,-0.0734885384675877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho7Sn(GePd)5_gen_2704_relaxed__1_relaxed.cif,-0.9563062,Ho7Sn(GePd)5_gen_2704_relaxed__1,5.333333333333333,2.6874192494328497
CrystalLLM-with-sg,formula_HgPt3_gen_3522_relaxed__1_relaxed.cif,-0.00056160986,5.552916091012365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPt3_gen_3522_relaxed__1_relaxed.cif,-0.0062155128,HgPt3_gen_3522_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Eu3Lu4InSe12_gen_8261_relaxed__1_relaxed.cif,0.0027061626,-1.3102633906622876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu3Lu4InSe12_gen_8261_relaxed__1_relaxed.cif,-1.8425988,Eu3Lu4InSe12_gen_8261_relaxed__1,3.7,1.584297951775486
CrystalLLM-with-sg,formula_HoAu2_gen_4458_relaxed__1_relaxed.cif,-0.00021155924,-5.013322211676596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAu2_gen_4458_relaxed__1_relaxed.cif,-0.6300359,HoAu2_gen_4458_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Fe3CoSi4_gen_8377_relaxed__1_relaxed.cif,-0.0006762296,-1.1741767205691196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe3CoSi4_gen_8377_relaxed__1_relaxed.cif,0.030864313,Fe3CoSi4_gen_8377_relaxed__1,9.6,0.48989794855663554
CrystalLLM-with-sg,formula_HoAlZn_gen_8434_relaxed__1_relaxed.cif,-0.00076270103,-9.92405900751524e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAlZn_gen_8434_relaxed__1_relaxed.cif,-0.44867682,HoAlZn_gen_8434_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Fe2SiB_gen_10347_relaxed__1_relaxed.cif,-0.0006241426,-2.8618742570537314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe2SiB_gen_10347_relaxed__1_relaxed.cif,-0.14568247,Fe2SiB_gen_10347_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_Ho4Er5TmMg_gen_6209_relaxed__1_relaxed.cif,-0.00096463785,-1.868183601707037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4Er5TmMg_gen_6209_relaxed__1_relaxed.cif,0.022152185,Ho4Er5TmMg_gen_6209_relaxed__1,9.142857142857142,2.415933503612538
CrystalLLM-with-sg,formula_ErAs2Pt_gen_1467_relaxed__1_relaxed.cif,-0.0016841628,-0.762509113040849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErAs2Pt_gen_1467_relaxed__1_relaxed.cif,-0.9538677,ErAs2Pt_gen_1467_relaxed__1,8.0,2.8284271247461903
CrystalLLM-with-sg,formula_Hf5Zn4_gen_4418_relaxed__1_relaxed.cif,-0.0022626892,-0.5344394962730145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf5Zn4_gen_4418_relaxed__1_relaxed.cif,-0.21298638,Hf5Zn4_gen_4418_relaxed__1,8.0,0.816496580927726
CrystalLLM-with-sg,formula_Hg5Sb_gen_7784_relaxed__1_relaxed.cif,-0.0014983639,-0.0520541912305286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg5Sb_gen_7784_relaxed__1_relaxed.cif,0.012205854,Hg5Sb_gen_7784_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_HoSc6In_gen_6488_relaxed__1_relaxed.cif,-0.0008383766,-1.2499842347537569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoSc6In_gen_6488_relaxed__1_relaxed.cif,-0.1467177,HoSc6In_gen_6488_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_ErGaHg2_gen_10417_relaxed__1_relaxed.cif,-0.002874434,-0.2412338760654657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErGaHg2_gen_10417_relaxed__1_relaxed.cif,-0.38111275,ErGaHg2_gen_10417_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HoScGa2_gen_1249_relaxed__1_relaxed.cif,-0.0013838075,-8.845250379263678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoScGa2_gen_1249_relaxed__1_relaxed.cif,-0.6389649,HoScGa2_gen_1249_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Ho5TmSb6_gen_2819_relaxed__1_relaxed.cif,-0.0019232668,-0.7376531147243369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5TmSb6_gen_2819_relaxed__1_relaxed.cif,-0.66672087,Ho5TmSb6_gen_2819_relaxed__1,5.0,1.5
CrystalLLM-with-sg,formula_Ir5Pt_gen_9790_relaxed__1_relaxed.cif,-0.000782229,-0.0437371622963249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ir5Pt_gen_9790_relaxed__1_relaxed.cif,-0.020036861,Ir5Pt_gen_9790_relaxed__1,9.0,1.0
CrystalLLM-with-sg,formula_Ho5Sc2Pd3_gen_6391_relaxed__1_relaxed.cif,-0.0009684749,-0.0575738811097697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5Sc2Pd3_gen_6391_relaxed__1_relaxed.cif,-0.6237355,Ho5Sc2Pd3_gen_6391_relaxed__1,5.916666666666667,3.1743328257901515
CrystalLLM-with-sg,formula_EuTe_gen_8779_relaxed__1_relaxed.cif,-9.9383295e-05,-7.301590738522483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuTe_gen_8779_relaxed__1_relaxed.cif,-1.8045856,EuTe_gen_8779_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HfCo3H_gen_8557_relaxed__1_relaxed.cif,-0.0023887195,-2.385123104435702e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfCo3H_gen_8557_relaxed__1_relaxed.cif,-0.27772498,HfCo3H_gen_8557_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Fe2W_gen_2879_relaxed__1_relaxed.cif,-0.0015894696,-1.562089897878921e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe2W_gen_2879_relaxed__1_relaxed.cif,0.0055710524,Fe2W_gen_2879_relaxed__1,6.571428571428571,5.394630739571202
CrystalLLM-with-sg,formula_HoTm2Sb3_gen_9522_relaxed__1_relaxed.cif,-0.0010539703,-8.885264735118405e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTm2Sb3_gen_9522_relaxed__1_relaxed.cif,-1.1128278,HoTm2Sb3_gen_9522_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ErMgTl2_gen_92_relaxed__1_relaxed.cif,-0.0008645728,-0.2097389831689089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMgTl2_gen_92_relaxed__1_relaxed.cif,-0.17542909,ErMgTl2_gen_92_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_ErTe_gen_9556_relaxed__1_relaxed.cif,-0.0012158342,-0.8071037633639406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTe_gen_9556_relaxed__1_relaxed.cif,-1.3318093,ErTe_gen_9556_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ErAlRhO6_gen_2424_relaxed__1_relaxed.cif,0.77358663,-1.241527636295895e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErAlRhO6_gen_2424_relaxed__1_relaxed.cif,-2.4557648,ErAlRhO6_gen_2424_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Ho2ErZrSb4_gen_11707_relaxed__1_relaxed.cif,-0.000534825,-1.5858871739638356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2ErZrSb4_gen_11707_relaxed__1_relaxed.cif,-0.813117,Ho2ErZrSb4_gen_11707_relaxed__1,4.0,1.0540925533894598
CrystalLLM-with-sg,formula_HgAu_gen_6116_relaxed__1_relaxed.cif,0.00033744425,-0.3276770964384743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgAu_gen_6116_relaxed__1_relaxed.cif,0.049081653,HgAu_gen_6116_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_IO3_gen_9578_relaxed__1_relaxed.cif,0.0010242835,-0.3220041889934701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IO3_gen_9578_relaxed__1_relaxed.cif,-0.2891549,IO3_gen_9578_relaxed__1,1.125,0.33071891388307384
CrystalLLM-with-sg,formula_HoCrGa5_gen_8086_relaxed__1_relaxed.cif,0.00027725846,-1.009265778988004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCrGa5_gen_8086_relaxed__1_relaxed.cif,-0.36712027,HoCrGa5_gen_8086_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-with-sg,formula_Hf2Ru_gen_9852_relaxed__1_relaxed.cif,-0.0004651621,-1.380281315359902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2Ru_gen_9852_relaxed__1_relaxed.cif,-0.6305404,Hf2Ru_gen_9852_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_EuDyMgTl_gen_3794_relaxed__1_relaxed.cif,0.00012072176,-1.1438569656815163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuDyMgTl_gen_3794_relaxed__1_relaxed.cif,0.20850095,EuDyMgTl_gen_3794_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_GaH2_gen_3315_relaxed__1_relaxed.cif,0.00016356632,-1.8730622113726333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaH2_gen_3315_relaxed__1_relaxed.cif,-0.06539026,GaH2_gen_3315_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Hf(SnBr4)2_gen_10236_relaxed__1_relaxed.cif,-0.0005106628,-1.6155007426464398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf(SnBr4)2_gen_10236_relaxed__1_relaxed.cif,-1.4802635,Hf(SnBr4)2_gen_10236_relaxed__1,2.3333333333333335,1.6996731711975952
CrystalLLM-with-sg,formula_Hf2ZrSb_gen_9315_relaxed__1_relaxed.cif,-0.0008406006,-3.514936958397208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2ZrSb_gen_9315_relaxed__1_relaxed.cif,1.1929704,Hf2ZrSb_gen_9315_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_InMo5O12_gen_1333_relaxed__1_relaxed.cif,1.000897,-0.8351254254284829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InMo5O12_gen_1333_relaxed__1_relaxed.cif,-1.7366338,InMo5O12_gen_1333_relaxed__1,2.111111111111111,1.4098419489388356
CrystalLLM-with-sg,formula_HoTm3MgSc_gen_5821_relaxed__1_relaxed.cif,-0.00072702393,-0.0278029915186059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTm3MgSc_gen_5821_relaxed__1_relaxed.cif,-0.0036946982,HoTm3MgSc_gen_5821_relaxed__1,6.363636363636363,2.05703790890632
CrystalLLM-with-sg,formula_HoI_gen_3072_relaxed__1_relaxed.cif,-0.0012400597,-6.28110151947733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoI_gen_3072_relaxed__1_relaxed.cif,-0.6498728,HoI_gen_3072_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HgHS_gen_10687_relaxed__1_relaxed.cif,0.69015336,-0.2141040407012261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgHS_gen_10687_relaxed__1_relaxed.cif,-0.13664389,HgHS_gen_10687_relaxed__1,1.2,0.4
CrystalLLM-with-sg,formula_EuYZn_gen_10459_relaxed__1_relaxed.cif,9.3623996e-05,-0.0458486047586472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuYZn_gen_10459_relaxed__1_relaxed.cif,-0.19570923,EuYZn_gen_10459_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Er7In10Hg_gen_5543_relaxed__1_relaxed.cif,0.000338573,-0.0327740736793777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er7In10Hg_gen_5543_relaxed__1_relaxed.cif,-0.4320941,Er7In10Hg_gen_5543_relaxed__1,9.071428571428571,0.703489842985436
CrystalLLM-with-sg,formula_Er6Ga2TeAs2S_gen_10454_relaxed__1_relaxed.cif,1.0018673,-1.0650878799138477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er6Ga2TeAs2S_gen_10454_relaxed__1_relaxed.cif,-1.7771254,Er6Ga2TeAs2S_gen_10454_relaxed__1,3.8,0.39999999999999997
CrystalLLM-with-sg,formula_Hf9Sc2Al9_gen_4748_relaxed__1_relaxed.cif,0.0002098605,-0.0173883598350862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf9Sc2Al9_gen_4748_relaxed__1_relaxed.cif,-0.37143886,Hf9Sc2Al9_gen_4748_relaxed__1,6.05,2.3553131426627756
CrystalLLM-with-sg,formula_GaFeF6_gen_6922_relaxed__1_relaxed.cif,1.0007576,-4.359646232358495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaFeF6_gen_6922_relaxed__1_relaxed.cif,-2.8066182,GaFeF6_gen_6922_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_HoCuPd2Au_gen_4913_relaxed__1_relaxed.cif,-0.00038029999,-0.8765587703196092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCuPd2Au_gen_4913_relaxed__1_relaxed.cif,-0.64567375,HoCuPd2Au_gen_4913_relaxed__1,5.75,0.4330127018922193
CrystalLLM-with-sg,formula_Eu2ZnSn_gen_924_relaxed__1_relaxed.cif,-0.00084603205,-1.0943661159854408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2ZnSn_gen_924_relaxed__1_relaxed.cif,-0.4873138,Eu2ZnSn_gen_924_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HoEr2Tm5_gen_5776_relaxed__1_relaxed.cif,-0.0006907284,-0.9380838546741196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoEr2Tm5_gen_5776_relaxed__1_relaxed.cif,0.03396049,HoEr2Tm5_gen_5776_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ho3(ErTm5)2_gen_2579_relaxed__1_relaxed.cif,-0.0005995855,-0.1101575198312752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3(ErTm5)2_gen_2579_relaxed__1_relaxed.cif,0.04381837,Ho3(ErTm5)2_gen_2579_relaxed__1,7.428571428571429,1.178030178747903
CrystalLLM-with-sg,formula_HgPd2_gen_383_relaxed__1_relaxed.cif,-0.00092439726,-0.5492009656517628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPd2_gen_383_relaxed__1_relaxed.cif,-0.041178107,HgPd2_gen_383_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HfZr3H_gen_8912_relaxed__1_relaxed.cif,-8.060038e-05,-27.90457982025503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZr3H_gen_8912_relaxed__1_relaxed.cif,-0.1790432,HfZr3H_gen_8912_relaxed__1,2.0,0.8944271909999159
CrystalLLM-with-sg,formula_HoMnRh2_gen_7841_relaxed__1_relaxed.cif,-0.0005821064,-7.557450690509746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoMnRh2_gen_7841_relaxed__1_relaxed.cif,-0.24223435,HoMnRh2_gen_7841_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Er4Al2AgOs3_gen_77_relaxed__1_relaxed.cif,-0.00031540915,-0.0169755035394305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4Al2AgOs3_gen_77_relaxed__1_relaxed.cif,-0.47354203,Er4Al2AgOs3_gen_77_relaxed__1,4.363636363636363,2.0123585110162416
CrystalLLM-with-sg,formula_ErHg2Pb_gen_9479_relaxed__1_relaxed.cif,-0.00093787163,-1.7058048652757445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErHg2Pb_gen_9479_relaxed__1_relaxed.cif,-0.22223064,ErHg2Pb_gen_9479_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HoNi3Mo2_gen_9251_relaxed__1_relaxed.cif,-0.0008275695,-0.769235167331569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoNi3Mo2_gen_9251_relaxed__1_relaxed.cif,-0.18832771,HoNi3Mo2_gen_9251_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_HfMgScMo_gen_8010_relaxed__1_relaxed.cif,-0.00027250499,-2.170752590819588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfMgScMo_gen_8010_relaxed__1_relaxed.cif,0.21586141,HfMgScMo_gen_8010_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Er8Tl2Fe_gen_9130_relaxed__1_relaxed.cif,-0.001011461,-1.890277333087828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er8Tl2Fe_gen_9130_relaxed__1_relaxed.cif,-0.06146898,Er8Tl2Fe_gen_9130_relaxed__1,3.4,1.6852299546352716
CrystalLLM-with-sg,formula_ErAgSn2_gen_4258_relaxed__1_relaxed.cif,0.00049262866,-4.6061894380046907e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErAgSn2_gen_4258_relaxed__1_relaxed.cif,-0.44342303,ErAgSn2_gen_4258_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_HoSI_gen_7974_relaxed__1_relaxed.cif,-0.000887461,-2.1989926190787044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoSI_gen_7974_relaxed__1_relaxed.cif,-2.609121,HoSI_gen_7974_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_InHO2_gen_1030_relaxed__1_relaxed.cif,0.9997984,-15.096268126963524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InHO2_gen_1030_relaxed__1_relaxed.cif,-1.766687,InHO2_gen_1030_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_InHPd3_gen_9545_relaxed__1_relaxed.cif,-0.0009975284,-0.0091020120391123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InHPd3_gen_9545_relaxed__1_relaxed.cif,-0.39071608,InHPd3_gen_9545_relaxed__1,1.4,0.8
CrystalLLM-with-sg,formula_Hf3Pb_gen_8553_relaxed__1_relaxed.cif,-0.00037806854,3.4771224086729384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3Pb_gen_8553_relaxed__1_relaxed.cif,-0.025019541,Hf3Pb_gen_8553_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho5Hg4Pb3_gen_9694_relaxed__1_relaxed.cif,-0.0004877448,-0.7201295595256749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5Hg4Pb3_gen_9694_relaxed__1_relaxed.cif,-0.46209034,Ho5Hg4Pb3_gen_9694_relaxed__1,6.333333333333333,2.0138409955990952
CrystalLLM-with-sg,formula_EuTlIn2_gen_4373_relaxed__1_relaxed.cif,-0.0010594055,-2.245998530653732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuTlIn2_gen_4373_relaxed__1_relaxed.cif,-0.5937716,EuTlIn2_gen_4373_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HPd3Pb_gen_6354_relaxed__1_relaxed.cif,-0.00018024445,-13.821228418216467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HPd3Pb_gen_6354_relaxed__1_relaxed.cif,-0.19937453,HPd3Pb_gen_6354_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Hf2ReNi_gen_11886_relaxed__1_relaxed.cif,-0.00019828975,-0.9489802033299318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2ReNi_gen_11886_relaxed__1_relaxed.cif,-0.41519654,Hf2ReNi_gen_11886_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Er8CoPb2_gen_8382_relaxed__1_relaxed.cif,-0.00050497055,-0.2675054801237951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er8CoPb2_gen_8382_relaxed__1_relaxed.cif,-0.37749666,Er8CoPb2_gen_8382_relaxed__1,3.1666666666666665,2.4094720491334933
CrystalLLM-with-sg,formula_In2H2F13_gen_2212_relaxed__1_relaxed.cif,1.001461,-0.2091186733149692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2H2F13_gen_2212_relaxed__1_relaxed.cif,-2.1819444,In2H2F13_gen_2212_relaxed__1,2.1333333333333333,1.5860503004493762
CrystalLLM-with-sg,formula_H2O_gen_5455_relaxed__1_relaxed.cif,0.9985477,-6.028266016783959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H2O_gen_5455_relaxed__1_relaxed.cif,-0.18271184,H2O_gen_5455_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_IrRuRh2(PbO6)2_gen_3521_relaxed__1_relaxed.cif,-0.0017554387,-5.071041561167831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IrRuRh2(PbO6)2_gen_3521_relaxed__1_relaxed.cif,-0.9804988,IrRuRh2(PbO6)2_gen_3521_relaxed__1,2.6666666666666665,1.8856180831641267
CrystalLLM-with-sg,formula_HoErScF5_gen_3471_relaxed__1_relaxed.cif,1.0023355,-0.0992463342879311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErScF5_gen_3471_relaxed__1_relaxed.cif,-3.4134288,HoErScF5_gen_3471_relaxed__1,2.75,0.82915619758885
CrystalLLM-with-sg,formula_Ho2Be2GeRh5_gen_1032_relaxed__1_relaxed.cif,0.00019348413,-2.282805038329715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Be2GeRh5_gen_1032_relaxed__1_relaxed.cif,-0.76363134,Ho2Be2GeRh5_gen_1032_relaxed__1,3.4,2.0591260281974
CrystalLLM-with-sg,formula_GaAgAu4_gen_10669_relaxed__1_relaxed.cif,0.0006578192,-0.0246700978816103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaAgAu4_gen_10669_relaxed__1_relaxed.cif,-0.06383535,GaAgAu4_gen_10669_relaxed__1,8.5,1.8929694486000912
CrystalLLM-with-sg,formula_HoZr2Ir_gen_229_relaxed__1_relaxed.cif,-0.0009493381,4.040030582539766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoZr2Ir_gen_229_relaxed__1_relaxed.cif,-0.89248216,HoZr2Ir_gen_229_relaxed__1,6.0,1.3093073414159542
CrystalLLM-with-sg,formula_InCoSe2_gen_11491_relaxed__1_relaxed.cif,0.002463363,-1.0701809056129309e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCoSe2_gen_11491_relaxed__1_relaxed.cif,-0.20023575,InCoSe2_gen_11491_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_ErTlTe2_gen_7350_relaxed__1_relaxed.cif,0.99921405,-0.7984404649091313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTlTe2_gen_7350_relaxed__1_relaxed.cif,-0.8313105,ErTlTe2_gen_7350_relaxed__1,3.3333333333333335,2.6246692913372702
CrystalLLM-with-sg,formula_Ho2CuF8_gen_105_relaxed__1_relaxed.cif,1.0012398,-0.649937384963211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2CuF8_gen_105_relaxed__1_relaxed.cif,-3.7402391,Ho2CuF8_gen_105_relaxed__1,2.727272727272727,2.1780270092201706
CrystalLLM-with-sg,formula_Ho(AlPd4)2_gen_3086_relaxed__1_relaxed.cif,7.3470175e-05,-5.2222022479255295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(AlPd4)2_gen_3086_relaxed__1_relaxed.cif,-0.94298303,Ho(AlPd4)2_gen_3086_relaxed__1,6.285714285714286,2.4327694808466287
CrystalLLM-with-sg,formula_HfZr2Zn_gen_9746_relaxed__1_relaxed.cif,-0.0007890314,-2.3219487000829293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZr2Zn_gen_9746_relaxed__1_relaxed.cif,-0.033731937,HfZr2Zn_gen_9746_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_FePt2_gen_10963_relaxed__1_relaxed.cif,-0.0009405762,-8.164350055864447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FePt2_gen_10963_relaxed__1_relaxed.cif,-0.19475538,FePt2_gen_10963_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ErTl3_gen_8361_relaxed__1_relaxed.cif,0.0005471483,3.7824409258969256e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTl3_gen_8361_relaxed__1_relaxed.cif,-0.18656927,ErTl3_gen_8361_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HoNi3_gen_4914_relaxed__1_relaxed.cif,0.00020530447,-0.4279727492940342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoNi3_gen_4914_relaxed__1_relaxed.cif,-0.4353916,HoNi3_gen_4914_relaxed__1,5.142857142857143,1.456862718169367
CrystalLLM-with-sg,formula_HoTaRh2_gen_9908_relaxed__1_relaxed.cif,-0.0016138889,-2.782557031167385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTaRh2_gen_9908_relaxed__1_relaxed.cif,-0.63561875,HoTaRh2_gen_9908_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Hg4Pt_gen_7668_relaxed__1_relaxed.cif,0.0008455999,7.024996904039504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg4Pt_gen_7668_relaxed__1_relaxed.cif,-0.032844648,Hg4Pt_gen_7668_relaxed__1,2.5714285714285716,1.3997084244475304
CrystalLLM-with-sg,formula_Gd4YSbS8_gen_5843_relaxed__1_relaxed.cif,1.0000163,-2.9877131297860062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Gd4YSbS8_gen_5843_relaxed__1_relaxed.cif,-2.2974448,Gd4YSbS8_gen_5843_relaxed__1,3.7333333333333334,0.6798692684790381
CrystalLLM-with-sg,formula_Hf4GaCo5_gen_10207_relaxed__1_relaxed.cif,-0.0014117248,-0.0200898852562915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf4GaCo5_gen_10207_relaxed__1_relaxed.cif,-0.43316564,Hf4GaCo5_gen_10207_relaxed__1,5.714285714285714,3.806546455564065
CrystalLLM-with-sg,formula_ErGaAu2_gen_8623_relaxed__1_relaxed.cif,0.98690903,-42.804061615524574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErGaAu2_gen_8623_relaxed__1_relaxed.cif,-0.4240194,ErGaAu2_gen_8623_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Ho5TmMg6_gen_10348_relaxed__1_relaxed.cif,-0.0015446655,-2.8728022106951205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5TmMg6_gen_10348_relaxed__1_relaxed.cif,0.015708372,Ho5TmMg6_gen_10348_relaxed__1,10.0,2.581988897471611
CrystalLLM-with-sg,formula_Er7Sc3In_gen_6475_relaxed__1_relaxed.cif,-0.00038035214,-0.9197168863015212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er7Sc3In_gen_6475_relaxed__1_relaxed.cif,-0.13564736,Er7Sc3In_gen_6475_relaxed__1,8.833333333333334,1.4624940645653537
CrystalLLM-with-sg,formula_In2Cu7Pt3_gen_8873_relaxed__1_relaxed.cif,-0.0027060583,-2.012220443248967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Cu7Pt3_gen_8873_relaxed__1_relaxed.cif,-0.15207793,In2Cu7Pt3_gen_8873_relaxed__1,8.083333333333334,3.7960139913101245
CrystalLLM-with-sg,formula_Ho4MgZn2Pt_gen_8535_relaxed__1_relaxed.cif,-0.0009179488,-2.414256738653342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4MgZn2Pt_gen_8535_relaxed__1_relaxed.cif,-0.5932011,Ho4MgZn2Pt_gen_8535_relaxed__1,7.428571428571429,0.49487165930539345
CrystalLLM-with-sg,formula_Ga11Si3Pd4_gen_5424_relaxed__1_relaxed.cif,0.0004879348,-0.0978532510431436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga11Si3Pd4_gen_5424_relaxed__1_relaxed.cif,-0.47022,Ga11Si3Pd4_gen_5424_relaxed__1,5.714285714285714,0.9583148474999097
CrystalLLM-with-sg,formula_InHg_gen_5133_relaxed__1_relaxed.cif,-0.0012656376,-0.2485620865340394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InHg_gen_5133_relaxed__1_relaxed.cif,0.022903472,InHg_gen_5133_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_InCu(Ag2S3)2_gen_6335_relaxed__1_relaxed.cif,0.0028511062,-4.3618915403191965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCu(Ag2S3)2_gen_6335_relaxed__1_relaxed.cif,-0.3150981,InCu(Ag2S3)2_gen_6335_relaxed__1,2.3333333333333335,1.4907119849998598
CrystalLLM-with-sg,formula_Hg3(BiI)4_gen_8438_relaxed__1_relaxed.cif,0.0039176308,-0.3458982202044017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg3(BiI)4_gen_8438_relaxed__1_relaxed.cif,-0.35675558,Hg3(BiI)4_gen_8438_relaxed__1,2.8333333333333335,1.2133516482134197
CrystalLLM-with-sg,formula_In2Ga3SClF7_gen_1557_relaxed__1_relaxed.cif,1.0008718,-1.04133251341861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Ga3SClF7_gen_1557_relaxed__1_relaxed.cif,-2.4830933,In2Ga3SClF7_gen_1557_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_GaCo8Ni8Ge3_gen_3359_relaxed__1_relaxed.cif,-0.0007582642,-0.0521203299792686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaCo8Ni8Ge3_gen_3359_relaxed__1_relaxed.cif,-0.19998173,GaCo8Ni8Ge3_gen_3359_relaxed__1,7.066666666666666,0.9977753031397179
CrystalLLM-with-sg,formula_Er9Sc8Tl_gen_4933_relaxed__1_relaxed.cif,0.00034903735,-0.0145566425118186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er9Sc8Tl_gen_4933_relaxed__1_relaxed.cif,-0.28500733,Er9Sc8Tl_gen_4933_relaxed__1,6.277777777777778,1.6263645742560497
CrystalLLM-with-sg,formula_ErI2_gen_8107_relaxed__1_relaxed.cif,-0.0007834807,-0.7501179238516609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErI2_gen_8107_relaxed__1_relaxed.cif,-0.34919757,ErI2_gen_8107_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Ho6TmTl2_gen_6373_relaxed__1_relaxed.cif,8.424744e-05,-0.041039479543414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho6TmTl2_gen_6373_relaxed__1_relaxed.cif,-0.26133877,Ho6TmTl2_gen_6373_relaxed__1,5.133333333333334,1.6679994670929073
CrystalLLM-with-sg,formula_InOsRh2_gen_7722_relaxed__1_relaxed.cif,-1.707673e-05,-8.990845648876273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InOsRh2_gen_7722_relaxed__1_relaxed.cif,0.1547406,InOsRh2_gen_7722_relaxed__1,4.0,2.345207879911715
CrystalLLM-with-sg,formula_HAuS_gen_156_relaxed__1_relaxed.cif,0.99675584,-2.0428934063753226e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HAuS_gen_156_relaxed__1_relaxed.cif,-0.34182358,HAuS_gen_156_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Ga3NiPt_gen_4739_relaxed__1_relaxed.cif,-0.0006434098,-0.0505206137029988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga3NiPt_gen_4739_relaxed__1_relaxed.cif,-0.47189635,Ga3NiPt_gen_4739_relaxed__1,7.625,2.4462982238476156
CrystalLLM-with-sg,formula_Ho4Hf2NbZn2SiRh10_gen_4527_relaxed__1_relaxed.cif,-0.0011693239,-1.7923260172691364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4Hf2NbZn2SiRh10_gen_4527_relaxed__1_relaxed.cif,-1.7982996,Ho4Hf2NbZn2SiRh10_gen_4527_relaxed__1,3.15,1.388344337691482
CrystalLLM-with-sg,formula_Ho3Si5Ru2_gen_9587_relaxed__1_relaxed.cif,-8.562952e-05,-0.0567534931705161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Si5Ru2_gen_9587_relaxed__1_relaxed.cif,-0.76549816,Ho3Si5Ru2_gen_9587_relaxed__1,4.333333333333333,1.5986105077709065
CrystalLLM-with-sg,formula_H3Pd9Pb2_gen_803_relaxed__1_relaxed.cif,-0.0006557405,-0.0061695299115925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H3Pd9Pb2_gen_803_relaxed__1_relaxed.cif,-0.22539943,H3Pd9Pb2_gen_803_relaxed__1,3.6,2.973213749463701
CrystalLLM-with-sg,formula_Hf4TlPbC2_gen_6285_relaxed__1_relaxed.cif,-0.00055938214,-9.462001388057748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf4TlPbC2_gen_6285_relaxed__1_relaxed.cif,0.36353526,Hf4TlPbC2_gen_6285_relaxed__1,3.7142857142857144,2.1189138534559038
CrystalLLM-with-sg,formula_ErAl(HPd2)3_gen_9575_relaxed__1_relaxed.cif,-0.0012912899,-1.0735055606792157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErAl(HPd2)3_gen_9575_relaxed__1_relaxed.cif,-0.6521495,ErAl(HPd2)3_gen_9575_relaxed__1,3.142857142857143,1.355261854357877
CrystalLLM-with-sg,formula_Fe5Re_gen_8443_relaxed__1_relaxed.cif,-0.0016881004,-4.158571364894442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe5Re_gen_8443_relaxed__1_relaxed.cif,1.4697745,Fe5Re_gen_8443_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Hf5Zr5Sn2_gen_9447_relaxed__1_relaxed.cif,0.0010360256,-1.4631121273859853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf5Zr5Sn2_gen_9447_relaxed__1_relaxed.cif,-0.4150013,Hf5Zr5Sn2_gen_9447_relaxed__1,7.166666666666667,2.034425935955617
CrystalLLM-with-sg,formula_Er4GaAg3_gen_1022_relaxed__1_relaxed.cif,-0.00016769767,-2.792946218047153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4GaAg3_gen_1022_relaxed__1_relaxed.cif,-0.363622,Er4GaAg3_gen_1022_relaxed__1,6.0,1.8027756377319946
CrystalLLM-with-sg,formula_HfTi2BeN_gen_1714_relaxed__1_relaxed.cif,-0.0008695759,-3.481158080276208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTi2BeN_gen_1714_relaxed__1_relaxed.cif,-0.76116526,HfTi2BeN_gen_1714_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_ErSnHg2_gen_3772_relaxed__1_relaxed.cif,-0.0009764731,-1.0244402838561704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSnHg2_gen_3772_relaxed__1_relaxed.cif,-0.36036432,ErSnHg2_gen_3772_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_HoTm3ZrSc_gen_3428_relaxed__1_relaxed.cif,-0.0002664402,-0.4930808178003915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTm3ZrSc_gen_3428_relaxed__1_relaxed.cif,0.0327318,HoTm3ZrSc_gen_3428_relaxed__1,11.75,0.6614378277661477
CrystalLLM-with-sg,formula_InHg5Sb_gen_11125_relaxed__1_relaxed.cif,-0.0017256886,-0.4354993679846381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InHg5Sb_gen_11125_relaxed__1_relaxed.cif,0.030906558,InHg5Sb_gen_11125_relaxed__1,5.714285714285714,1.2777531299998799
CrystalLLM-with-sg,formula_Ho13Pb2_gen_5567_relaxed__1_relaxed.cif,-0.00070471317,-0.6946146749245812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho13Pb2_gen_5567_relaxed__1_relaxed.cif,-0.19703475,Ho13Pb2_gen_5567_relaxed__1,11.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_InHgPb2_gen_9404_relaxed__1_relaxed.cif,-3.7699938e-06,-0.2069214135167275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InHgPb2_gen_9404_relaxed__1_relaxed.cif,-0.0020491034,InHgPb2_gen_9404_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ga2Ir2Rh_gen_8729_relaxed__1_relaxed.cif,-0.00057542697,-3.396903091931577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2Ir2Rh_gen_8729_relaxed__1_relaxed.cif,0.27172267,Ga2Ir2Rh_gen_8729_relaxed__1,2.8,0.39999999999999997
CrystalLLM-with-sg,formula_FeNiPdPt_gen_11186_relaxed__1_relaxed.cif,-0.00035293028,-8.534786994046042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeNiPdPt_gen_11186_relaxed__1_relaxed.cif,-0.077279285,FeNiPdPt_gen_11186_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HoIr3_gen_2716_relaxed__1_relaxed.cif,-0.00045617297,-1.4483470352900594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoIr3_gen_2716_relaxed__1_relaxed.cif,-0.607489,HoIr3_gen_2716_relaxed__1,5.5,2.0615528128088303
CrystalLLM-with-sg,formula_Ho2Ga3Pd5_gen_5477_relaxed__1_relaxed.cif,-0.0005734898,-2.0053485377776674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Ga3Pd5_gen_5477_relaxed__1_relaxed.cif,-0.8105109,Ho2Ga3Pd5_gen_5477_relaxed__1,4.4,2.1071307505705477
CrystalLLM-with-sg,formula_HoNi2Sn7_gen_4362_relaxed__1_relaxed.cif,0.00062191486,-0.8585366065422704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoNi2Sn7_gen_4362_relaxed__1_relaxed.cif,-0.4095268,HoNi2Sn7_gen_4362_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_InFe4H5_gen_4680_relaxed__1_relaxed.cif,-0.0012718588,-2.6387125256623927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InFe4H5_gen_4680_relaxed__1_relaxed.cif,-0.09129819,InFe4H5_gen_4680_relaxed__1,3.625,0.6959705453537527
CrystalLLM-with-sg,formula_EuInTe2_gen_5632_relaxed__1_relaxed.cif,-0.00060455874,-10.817326977906342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuInTe2_gen_5632_relaxed__1_relaxed.cif,-0.9259671,EuInTe2_gen_5632_relaxed__1,4.5,5.5
CrystalLLM-with-sg,formula_IrRuW2_gen_11296_relaxed__1_relaxed.cif,-0.0010490529,-2.7801415479808904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_IrRuW2_gen_11296_relaxed__1_relaxed.cif,0.33249998,IrRuW2_gen_11296_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ho3Er2Zn3_gen_1618_relaxed__1_relaxed.cif,-0.0013398901,-2.269489200607266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Er2Zn3_gen_1618_relaxed__1_relaxed.cif,0.16054603,Ho3Er2Zn3_gen_1618_relaxed__1,3.272727272727273,0.9620913858416692
CrystalLLM-with-sg,formula_Er4Te2AsS_gen_2486_relaxed__1_relaxed.cif,0.01183011,-0.3726637839008399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4Te2AsS_gen_2486_relaxed__1_relaxed.cif,-1.6283845,Er4Te2AsS_gen_2486_relaxed__1,3.75,1.479019945774904
CrystalLLM-with-sg,formula_ErCdPb_gen_7177_relaxed__1_relaxed.cif,-0.0014518648,-0.4854867998602139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCdPb_gen_7177_relaxed__1_relaxed.cif,-0.3073715,ErCdPb_gen_7177_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_In5Hg_gen_11794_relaxed__1_relaxed.cif,-0.00017634407,-0.1064242678734311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In5Hg_gen_11794_relaxed__1_relaxed.cif,0.004556507,In5Hg_gen_11794_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ErMnNi2_gen_10760_relaxed__1_relaxed.cif,-0.0004896447,-1.7189538680132905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMnNi2_gen_10760_relaxed__1_relaxed.cif,-0.3632152,ErMnNi2_gen_10760_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ho10Tl_gen_10885_relaxed__1_relaxed.cif,0.00031698123,-9.793104602309513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho10Tl_gen_10885_relaxed__1_relaxed.cif,-0.31489557,Ho10Tl_gen_10885_relaxed__1,7.8,1.7776388834631176
CrystalLLM-with-sg,formula_EuTmAgPb_gen_563_relaxed__1_relaxed.cif,-0.00011444092,-2.522575607111551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuTmAgPb_gen_563_relaxed__1_relaxed.cif,-0.4129267,EuTmAgPb_gen_563_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HoFeReSi2_gen_3912_relaxed__1_relaxed.cif,-0.0008883327,-3.0069949769122823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoFeReSi2_gen_3912_relaxed__1_relaxed.cif,0.22208804,HoFeReSi2_gen_3912_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HfGaRuRh_gen_5988_relaxed__1_relaxed.cif,-0.0015448779,-0.4801831929462903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfGaRuRh_gen_5988_relaxed__1_relaxed.cif,0.44653288,HfGaRuRh_gen_5988_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_GdScPt_gen_7485_relaxed__1_relaxed.cif,-0.0009577498,-0.3183868201036728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GdScPt_gen_7485_relaxed__1_relaxed.cif,-1.0099032,GdScPt_gen_7485_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Ho8Al2Pd_gen_9827_relaxed__1_relaxed.cif,-0.0002304241,-1.3481501845324426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho8Al2Pd_gen_9827_relaxed__1_relaxed.cif,-0.8512988,Ho8Al2Pd_gen_9827_relaxed__1,4.888888888888889,0.7370277311900888
CrystalLLM-with-sg,formula_H4Pd11Au5_gen_1167_relaxed__1_relaxed.cif,-0.0010510571,-0.5784346998613648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H4Pd11Au5_gen_1167_relaxed__1_relaxed.cif,-0.124498725,H4Pd11Au5_gen_1167_relaxed__1,2.6666666666666665,2.0548046676563256
CrystalLLM-with-sg,formula_Hg5(PbAu2)2_gen_3833_relaxed__1_relaxed.cif,-0.00078943,-0.1887386300235738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg5(PbAu2)2_gen_3833_relaxed__1_relaxed.cif,-0.0009518862,Hg5(PbAu2)2_gen_3833_relaxed__1,4.857142857142857,1.6413036132965795
CrystalLLM-with-sg,formula_GaB(AsO4)2_gen_11090_relaxed__1_relaxed.cif,0.9982823,-0.8330239731518734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaB(AsO4)2_gen_11090_relaxed__1_relaxed.cif,-1.7637548,GaB(AsO4)2_gen_11090_relaxed__1,2.0,0.7385489458759964
CrystalLLM-with-sg,formula_In5B4Ir11_gen_8121_relaxed__1_relaxed.cif,0.00050015,-0.5741327136076093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In5B4Ir11_gen_8121_relaxed__1_relaxed.cif,-0.19221836,In5B4Ir11_gen_8121_relaxed__1,2.4375,1.4986973510352248
CrystalLLM-with-sg,formula_GaAs_gen_10379_relaxed__1_relaxed.cif,0.0004962012,-1.6184837312642558e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaAs_gen_10379_relaxed__1_relaxed.cif,-0.09609603,GaAs_gen_10379_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HgPd6Pt_gen_7825_relaxed__1_relaxed.cif,-2.8192997e-05,-2.4655958342577966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPd6Pt_gen_7825_relaxed__1_relaxed.cif,-0.044343457,HgPd6Pt_gen_7825_relaxed__1,6.285714285714286,1.0301575072754257
CrystalLLM-with-sg,formula_HfScSi2_gen_2211_relaxed__1_relaxed.cif,0.00014717504,-2.0894173858784946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfScSi2_gen_2211_relaxed__1_relaxed.cif,-0.7108294,HfScSi2_gen_2211_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Er5Bi2_gen_10034_relaxed__1_relaxed.cif,-0.0016926266,-8.347791275098453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5Bi2_gen_10034_relaxed__1_relaxed.cif,-0.36040932,Er5Bi2_gen_10034_relaxed__1,7.5,2.598076211353316
CrystalLLM-with-sg,formula_GaCoPd_gen_7504_relaxed__1_relaxed.cif,-0.00073913485,-0.120393645753068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaCoPd_gen_7504_relaxed__1_relaxed.cif,-0.38948423,GaCoPd_gen_7504_relaxed__1,8.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_H2Pd5S2_gen_8444_relaxed__1_relaxed.cif,-0.0020280182,-5.862654686349609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H2Pd5S2_gen_8444_relaxed__1_relaxed.cif,-0.26034796,H2Pd5S2_gen_8444_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_HoAlAu6_gen_8794_relaxed__1_relaxed.cif,-0.00034046918,-0.8477563665009775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAlAu6_gen_8794_relaxed__1_relaxed.cif,-0.4959278,HoAlAu6_gen_8794_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HgAs2Pt_gen_3909_relaxed__1_relaxed.cif,0.00013402477,-6.771289750815214e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgAs2Pt_gen_3909_relaxed__1_relaxed.cif,-0.29714963,HgAs2Pt_gen_3909_relaxed__1,3.5,0.8660254037844386
CrystalLLM-with-sg,formula_HfZrBe2_gen_4783_relaxed__1_relaxed.cif,-0.0008498542,-8.14074887978456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfZrBe2_gen_4783_relaxed__1_relaxed.cif,0.20642433,HfZrBe2_gen_4783_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_GePd3Au_gen_9598_relaxed__1_relaxed.cif,0.0006227493,-0.6760724571619843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GePd3Au_gen_9598_relaxed__1_relaxed.cif,-0.3408109,GePd3Au_gen_9598_relaxed__1,5.0,2.0976176963403033
CrystalLLM-with-sg,formula_HoCo2_gen_11780_relaxed__1_relaxed.cif,-0.0017513335,-2.4826522133133366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCo2_gen_11780_relaxed__1_relaxed.cif,0.11564985,HoCo2_gen_11780_relaxed__1,3.2,2.4
CrystalLLM-with-sg,formula_Hf13S7_gen_4938_relaxed__1_relaxed.cif,-0.0007400401,-0.0764613970318534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf13S7_gen_4938_relaxed__1_relaxed.cif,-1.818831,Hf13S7_gen_4938_relaxed__1,4.75,0.9682458365518543
CrystalLLM-with-sg,formula_Eu2Ga4Cu3Hg_gen_9462_relaxed__1_relaxed.cif,-0.00071454793,-1.6659290737730617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2Ga4Cu3Hg_gen_9462_relaxed__1_relaxed.cif,-0.41849813,Eu2Ga4Cu3Hg_gen_9462_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_InCuAu2_gen_7258_relaxed__1_relaxed.cif,-0.00047406554,-2.191796328378529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCuAu2_gen_7258_relaxed__1_relaxed.cif,0.008956745,InCuAu2_gen_7258_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_InCuSiPt2_gen_445_relaxed__1_relaxed.cif,-0.00066505745,-0.2405994487069108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCuSiPt2_gen_445_relaxed__1_relaxed.cif,-0.4493203,InCuSiPt2_gen_445_relaxed__1,3.6,1.9595917942265426
CrystalLLM-with-sg,formula_HoAl2Cu_gen_4697_relaxed__1_relaxed.cif,0.00029965118,-1.1864789537637113e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAl2Cu_gen_4697_relaxed__1_relaxed.cif,-0.45298082,HoAl2Cu_gen_4697_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_Hf2Tl3InI12_gen_1176_relaxed__1_relaxed.cif,0.99932826,-0.0668321378728529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2Tl3InI12_gen_1176_relaxed__1_relaxed.cif,-0.8791299,Hf2Tl3InI12_gen_1176_relaxed__1,2.4,1.8000000000000003
CrystalLLM-with-sg,formula_GaGePt6_gen_7398_relaxed__1_relaxed.cif,-0.0011659674,-1.5281617256036246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaGePt6_gen_7398_relaxed__1_relaxed.cif,-0.37803692,GaGePt6_gen_7398_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ga5IrPd2_gen_2472_relaxed__1_relaxed.cif,-0.00032620877,-0.0635495566123379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga5IrPd2_gen_2472_relaxed__1_relaxed.cif,-0.4938059,Ga5IrPd2_gen_2472_relaxed__1,6.0,1.632993161855452
CrystalLLM-with-sg,formula_H2S_gen_19_relaxed__1_relaxed.cif,0.9993067,-7.74506001785522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H2S_gen_19_relaxed__1_relaxed.cif,-0.2987668,H2S_gen_19_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Ho2NiPt3_gen_1760_relaxed__1_relaxed.cif,-0.0011474118,-1.0416625118023448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2NiPt3_gen_1760_relaxed__1_relaxed.cif,-1.0407486,Ho2NiPt3_gen_1760_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Ga2Sn2Hg3_gen_10891_relaxed__1_relaxed.cif,-0.0005059615,-0.2432446620852889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2Sn2Hg3_gen_10891_relaxed__1_relaxed.cif,-0.012058705,Ga2Sn2Hg3_gen_10891_relaxed__1,4.5,1.6583123951777
CrystalLLM-with-sg,formula_Ir2Rh_gen_5775_relaxed__1_relaxed.cif,-0.0022220425,-3.5785972195139752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ir2Rh_gen_5775_relaxed__1_relaxed.cif,0.078278914,Ir2Rh_gen_5775_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Hf3AgC_gen_8870_relaxed__1_relaxed.cif,5.5026263e-05,-1.176210189694943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3AgC_gen_8870_relaxed__1_relaxed.cif,-0.4390379,Hf3AgC_gen_8870_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_HgCl2_gen_3191_relaxed__1_relaxed.cif,0.99959755,-2.062799738287308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgCl2_gen_3191_relaxed__1_relaxed.cif,-0.9695982,HgCl2_gen_3191_relaxed__1,1.6666666666666667,0.74535599249993
CrystalLLM-with-sg,formula_Er5(CoRh)2_gen_8897_relaxed__1_relaxed.cif,-0.0015302971,-0.0215213586403115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5(CoRh)2_gen_8897_relaxed__1_relaxed.cif,-0.59429204,Er5(CoRh)2_gen_8897_relaxed__1,4.875,1.6153559979150107
CrystalLLM-with-sg,formula_Ga2Ag7Sn2_gen_3017_relaxed__1_relaxed.cif,-0.0003399402,-0.1891378734120358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga2Ag7Sn2_gen_3017_relaxed__1_relaxed.cif,0.007068306,Ga2Ag7Sn2_gen_3017_relaxed__1,10.571428571428571,2.498979383505129
CrystalLLM-with-sg,formula_In3Se4_gen_4008_relaxed__1_relaxed.cif,0.00087663904,-1.3831512746330652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3Se4_gen_4008_relaxed__1_relaxed.cif,-0.5209842,In3Se4_gen_4008_relaxed__1,2.6666666666666665,1.178511301977579
CrystalLLM-with-sg,formula_HfIn2(CuSe2)2_gen_419_relaxed__1_relaxed.cif,0.9036156,-1.3587534535006296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfIn2(CuSe2)2_gen_419_relaxed__1_relaxed.cif,-0.5145923,HfIn2(CuSe2)2_gen_419_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Ho2NbSi3Ir4_gen_10728_relaxed__1_relaxed.cif,0.0008163303,-0.0481016681013389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2NbSi3Ir4_gen_10728_relaxed__1_relaxed.cif,-0.978143,Ho2NbSi3Ir4_gen_10728_relaxed__1,5.0,2.9154759474226504
CrystalLLM-with-sg,formula_Hf6Zr3Nb2_gen_7194_relaxed__1_relaxed.cif,0.0010339469,-0.635331386972107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf6Zr3Nb2_gen_7194_relaxed__1_relaxed.cif,-0.038449362,Hf6Zr3Nb2_gen_7194_relaxed__1,6.2,1.4696938456699067
CrystalLLM-with-sg,formula_In5Ga_gen_9481_relaxed__1_relaxed.cif,-0.0010472238,-8.00264423643227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In5Ga_gen_9481_relaxed__1_relaxed.cif,-0.041969597,In5Ga_gen_9481_relaxed__1,9.666666666666666,1.9720265943665387
CrystalLLM-with-sg,formula_In(GaAu3)2_gen_11369_relaxed__1_relaxed.cif,0.0009120777,-0.5079099183967442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In(GaAu3)2_gen_11369_relaxed__1_relaxed.cif,-0.108962715,In(GaAu3)2_gen_11369_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ho5(InSn)2_gen_6687_relaxed__1_relaxed.cif,0.0012049675,-0.9170939544600852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5(InSn)2_gen_6687_relaxed__1_relaxed.cif,-0.40547884,Ho5(InSn)2_gen_6687_relaxed__1,5.0,4.654746681256314
CrystalLLM-with-sg,formula_Hf2CoPt_gen_1870_relaxed__1_relaxed.cif,-0.000318788,-0.2886576747560152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2CoPt_gen_1870_relaxed__1_relaxed.cif,-0.81013596,Hf2CoPt_gen_1870_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HRhSe2_gen_3248_relaxed__1_relaxed.cif,0.994135,-6.834377972085975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HRhSe2_gen_3248_relaxed__1_relaxed.cif,-0.4925035,HRhSe2_gen_3248_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Ho2PdAu5_gen_113_relaxed__1_relaxed.cif,0.00014200807,1.7782694696171072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2PdAu5_gen_113_relaxed__1_relaxed.cif,-0.75757277,Ho2PdAu5_gen_113_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ErAu_gen_4429_relaxed__1_relaxed.cif,-9.806082e-05,-0.0129760591360173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErAu_gen_4429_relaxed__1_relaxed.cif,-0.8124676,ErAu_gen_4429_relaxed__1,6.6923076923076925,1.8967427701443005
CrystalLLM-with-sg,formula_Ho4SiAsS2_gen_9358_relaxed__1_relaxed.cif,0.99930227,-0.0819598697800061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4SiAsS2_gen_9358_relaxed__1_relaxed.cif,-1.7707442,Ho4SiAsS2_gen_9358_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_EuBi2Au_gen_8478_relaxed__1_relaxed.cif,-0.0005919263,-2.076075921405669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuBi2Au_gen_8478_relaxed__1_relaxed.cif,-0.6448215,EuBi2Au_gen_8478_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Fe4Ni5_gen_37_relaxed__1_relaxed.cif,0.0007645264,-1.408110619451498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe4Ni5_gen_37_relaxed__1_relaxed.cif,0.012678117,Fe4Ni5_gen_37_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_ErHPd3_gen_1615_relaxed__1_relaxed.cif,-0.0006076209,-1.577845732859189e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErHPd3_gen_1615_relaxed__1_relaxed.cif,-0.73462915,ErHPd3_gen_1615_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Er8Ni2Os_gen_3889_relaxed__1_relaxed.cif,-0.0008449331,-3.2178351280157504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er8Ni2Os_gen_3889_relaxed__1_relaxed.cif,-0.28418642,Er8Ni2Os_gen_3889_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_HfCuPdPt_gen_10859_relaxed__1_relaxed.cif,-0.00088830665,-5.122466477208578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfCuPdPt_gen_10859_relaxed__1_relaxed.cif,0.16482344,HfCuPdPt_gen_10859_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_Ho5Sb_gen_7091_relaxed__1_relaxed.cif,-0.001394093,-0.1310449032000071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5Sb_gen_7091_relaxed__1_relaxed.cif,-1.1820883,Ho5Sb_gen_7091_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Ho2MnSi4Ni3_gen_885_relaxed__1_relaxed.cif,-0.00057318807,-0.0865655089461684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2MnSi4Ni3_gen_885_relaxed__1_relaxed.cif,-0.7831404,Ho2MnSi4Ni3_gen_885_relaxed__1,6.222222222222222,4.802262841105403
CrystalLLM-with-sg,formula_HoTmCoCu_gen_5155_relaxed__1_relaxed.cif,-0.0006548688,-2.1230504691603325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTmCoCu_gen_5155_relaxed__1_relaxed.cif,1.0060189,HoTmCoCu_gen_5155_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_InHg2_gen_11081_relaxed__1_relaxed.cif,-0.0021683425,-0.1021079391532029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InHg2_gen_11081_relaxed__1_relaxed.cif,-0.026457593,InHg2_gen_11081_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_FeMoIr2_gen_11433_relaxed__1_relaxed.cif,-0.00021519884,-4.527368901127407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeMoIr2_gen_11433_relaxed__1_relaxed.cif,0.86471784,FeMoIr2_gen_11433_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Er4In5Hg2_gen_8899_relaxed__1_relaxed.cif,0.00049985945,-0.4895531146090742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4In5Hg2_gen_8899_relaxed__1_relaxed.cif,-0.44166797,Er4In5Hg2_gen_8899_relaxed__1,7.2,2.039607805437114
CrystalLLM-with-sg,formula_Ho6In2Au_gen_5138_relaxed__1_relaxed.cif,0.0002277419,-3.970025488277027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho6In2Au_gen_5138_relaxed__1_relaxed.cif,-0.45500058,Ho6In2Au_gen_5138_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_HoTmTl_gen_5569_relaxed__1_relaxed.cif,-0.00044519082,-1.1371558470081325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTmTl_gen_5569_relaxed__1_relaxed.cif,-0.26541978,HoTmTl_gen_5569_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_HoTmPdRu_gen_11997_relaxed__1_relaxed.cif,-0.00065556914,-2.1334096078107576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTmPdRu_gen_11997_relaxed__1_relaxed.cif,1.014462,HoTmPdRu_gen_11997_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Hf2NbPd_gen_8232_relaxed__1_relaxed.cif,0.0003682822,-5.1376177808300456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2NbPd_gen_8232_relaxed__1_relaxed.cif,-0.41342878,Hf2NbPd_gen_8232_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ho2Ga3Ru2_gen_9259_relaxed__1_relaxed.cif,0.000613749,-0.9646436797622716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Ga3Ru2_gen_9259_relaxed__1_relaxed.cif,-0.47625464,Ho2Ga3Ru2_gen_9259_relaxed__1,6.333333333333333,3.448026810929534
CrystalLLM-with-sg,formula_HfCuRh_gen_871_relaxed__1_relaxed.cif,-0.00030175596,-0.4867596843135979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfCuRh_gen_871_relaxed__1_relaxed.cif,-0.2025783,HfCuRh_gen_871_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ErInGa_gen_6550_relaxed__1_relaxed.cif,-0.00042971224,-9.788614910543648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErInGa_gen_6550_relaxed__1_relaxed.cif,-0.52080286,ErInGa_gen_6550_relaxed__1,8.0,1.4142135623730951
CrystalLLM-with-sg,formula_H6Pd11Pt3_gen_8045_relaxed__1_relaxed.cif,-0.0028194562,-0.5523669425311528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H6Pd11Pt3_gen_8045_relaxed__1_relaxed.cif,-0.10677463,H6Pd11Pt3_gen_8045_relaxed__1,3.0,2.32992949004287
CrystalLLM-with-sg,formula_Ge8AsP3_gen_8385_relaxed__1_relaxed.cif,0.0004193969,-1.6440639037062372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ge8AsP3_gen_8385_relaxed__1_relaxed.cif,0.080666214,Ge8AsP3_gen_8385_relaxed__1,3.4444444444444446,0.49690399499995325
CrystalLLM-with-sg,formula_GeOsRhW_gen_5515_relaxed__1_relaxed.cif,-0.0011089221,-2.3094504667191265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeOsRhW_gen_5515_relaxed__1_relaxed.cif,0.32210174,GeOsRhW_gen_5515_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ga_gen_1849_relaxed__1_relaxed.cif,-0.0011214539,-0.7535374524132598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga_gen_1849_relaxed__1_relaxed.cif,-0.025569126,Ga_gen_1849_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Hg5Au11_gen_3296_relaxed__1_relaxed.cif,0.00015810132,-0.6562065895135433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg5Au11_gen_3296_relaxed__1_relaxed.cif,0.020809323,Hg5Au11_gen_3296_relaxed__1,7.0,1.620185174601965
CrystalLLM-with-sg,formula_HoCoAs2_gen_4969_relaxed__1_relaxed.cif,-0.00038623065,-2.0495162081882441e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoCoAs2_gen_4969_relaxed__1_relaxed.cif,-0.7470914,HoCoAs2_gen_4969_relaxed__1,6.4,4.8
CrystalLLM-with-sg,formula_Ho3Tm3In2_gen_1947_relaxed__1_relaxed.cif,0.000120099634,-1.6675616953657393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Tm3In2_gen_1947_relaxed__1_relaxed.cif,-0.14015856,Ho3Tm3In2_gen_1947_relaxed__1,5.428571428571429,2.498979383505129
CrystalLLM-with-sg,formula_Hg3H5(Pd3Pt)3_gen_8269_relaxed__1_relaxed.cif,-0.0014964193,-0.1042677622211547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg3H5(Pd3Pt)3_gen_8269_relaxed__1_relaxed.cif,-0.14868766,Hg3H5(Pd3Pt)3_gen_8269_relaxed__1,3.4,3.072458299147443
CrystalLLM-with-sg,formula_Fe5Co_gen_2098_relaxed__1_relaxed.cif,-0.0011518374,-2.6552246309897614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe5Co_gen_2098_relaxed__1_relaxed.cif,0.0074440837,Fe5Co_gen_2098_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_EuB2TeO7_gen_101_relaxed__1_relaxed.cif,0.000492204,-0.7690490797512245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuB2TeO7_gen_101_relaxed__1_relaxed.cif,-2.1365302,EuB2TeO7_gen_101_relaxed__1,1.2857142857142858,0.6998542122237652
CrystalLLM-with-sg,formula_GaFeNi_gen_3594_relaxed__1_relaxed.cif,-0.0013039932,-1.203106097876305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaFeNi_gen_3594_relaxed__1_relaxed.cif,-0.18382798,GaFeNi_gen_3594_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Er4AlZnAg2_gen_2124_relaxed__1_relaxed.cif,-0.00023008138,-0.957713995261224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4AlZnAg2_gen_2124_relaxed__1_relaxed.cif,-0.3184597,Er4AlZnAg2_gen_2124_relaxed__1,7.6,0.4898979485566356
CrystalLLM-with-sg,formula_Hf2TaFe_gen_6136_relaxed__1_relaxed.cif,5.255267e-05,-1.3969730310619677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2TaFe_gen_6136_relaxed__1_relaxed.cif,-0.1548608,Hf2TaFe_gen_6136_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_HoMgScRh_gen_5603_relaxed__1_relaxed.cif,-0.00027790666,-3.010350798098715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoMgScRh_gen_5603_relaxed__1_relaxed.cif,-0.51553595,HoMgScRh_gen_5603_relaxed__1,4.4,3.1368774282716245
CrystalLLM-with-sg,formula_GaRePbO6_gen_7444_relaxed__1_relaxed.cif,0.9977708,-0.1527328996557645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaRePbO6_gen_7444_relaxed__1_relaxed.cif,-1.987331,GaRePbO6_gen_7444_relaxed__1,2.6666666666666665,1.8856180831641267
CrystalLLM-with-sg,formula_Ho6Ge2C_gen_603_relaxed__1_relaxed.cif,-0.0021141917,-3.277131519547182e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho6Ge2C_gen_603_relaxed__1_relaxed.cif,-0.65894127,Ho6Ge2C_gen_603_relaxed__1,1.1428571428571428,0.3499271061118826
CrystalLLM-with-sg,formula_Fe2RuI8_gen_835_relaxed__1_relaxed.cif,-0.0008614287,-0.4745551952765493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe2RuI8_gen_835_relaxed__1_relaxed.cif,-0.40898502,Fe2RuI8_gen_835_relaxed__1,2.1818181818181817,1.192261549873091
CrystalLLM-with-sg,formula_Ho2NiPt_gen_549_relaxed__1_relaxed.cif,-0.00062144175,-2.0870184601335984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2NiPt_gen_549_relaxed__1_relaxed.cif,-0.55595267,Ho2NiPt_gen_549_relaxed__1,5.0,2.160246899469287
CrystalLLM-with-sg,formula_Ho2ZnPt_gen_7254_relaxed__1_relaxed.cif,-0.0011262596,-0.4625968259010136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2ZnPt_gen_7254_relaxed__1_relaxed.cif,-0.76565886,Ho2ZnPt_gen_7254_relaxed__1,6.0,3.1622776601683795
CrystalLLM-with-sg,formula_HoAlRh2_gen_2425_relaxed__1_relaxed.cif,-0.0008534603,-1.207370773689509e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAlRh2_gen_2425_relaxed__1_relaxed.cif,-0.9990145,HoAlRh2_gen_2425_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Ho(TlSb)2_gen_7417_relaxed__1_relaxed.cif,-0.00041368976,-1.3656264123356696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(TlSb)2_gen_7417_relaxed__1_relaxed.cif,-0.49588928,Ho(TlSb)2_gen_7417_relaxed__1,8.0,2.943920288775949
CrystalLLM-with-sg,formula_H3Se2I5_gen_9998_relaxed__1_relaxed.cif,0.99844074,-0.3048116322455015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H3Se2I5_gen_9998_relaxed__1_relaxed.cif,-0.12913841,H3Se2I5_gen_9998_relaxed__1,1.1818181818181819,0.38569460791993504
CrystalLLM-with-sg,formula_InFeSnF6_gen_10675_relaxed__1_relaxed.cif,0.0013633557,-1.3245434529051614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InFeSnF6_gen_10675_relaxed__1_relaxed.cif,-1.748868,InFeSnF6_gen_10675_relaxed__1,1.5,0.7637626158259734
CrystalLLM-with-sg,formula_FeNiPt2_gen_8386_relaxed__1_relaxed.cif,-0.00029607862,1.857596990206082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeNiPt2_gen_8386_relaxed__1_relaxed.cif,-0.18967822,FeNiPt2_gen_8386_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ErAsPd_gen_1337_relaxed__1_relaxed.cif,-0.0018622614,-3.271793644747233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErAsPd_gen_1337_relaxed__1_relaxed.cif,-0.24367934,ErAsPd_gen_1337_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Er4MgZn2Ag_gen_11022_relaxed__1_relaxed.cif,-0.00050672516,-1.7227271440724845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4MgZn2Ag_gen_11022_relaxed__1_relaxed.cif,-0.24027948,Er4MgZn2Ag_gen_11022_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_In(SnGe)2_gen_748_relaxed__1_relaxed.cif,8.2511455e-05,-0.5565560478958523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In(SnGe)2_gen_748_relaxed__1_relaxed.cif,0.09979528,In(SnGe)2_gen_748_relaxed__1,5.2,0.7483314773547882
CrystalLLM-with-sg,formula_ErS4_gen_7795_relaxed__1_relaxed.cif,1.0006347,-1.558348099445371e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErS4_gen_7795_relaxed__1_relaxed.cif,-1.3837523,ErS4_gen_7795_relaxed__1,3.0,2.280350850198276
CrystalLLM-with-sg,formula_HoSe2_gen_2701_relaxed__1_relaxed.cif,-0.003418222,-0.6477593915423028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoSe2_gen_2701_relaxed__1_relaxed.cif,-1.5948257,HoSe2_gen_2701_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Ho6Te3PSe2_gen_7348_relaxed__1_relaxed.cif,0.9997982,-1.7152790641242772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho6Te3PSe2_gen_7348_relaxed__1_relaxed.cif,-1.3845673,Ho6Te3PSe2_gen_7348_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-with-sg,formula_InGa2_gen_1709_relaxed__1_relaxed.cif,-0.001027476,-1.4525610565503022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InGa2_gen_1709_relaxed__1_relaxed.cif,-0.021195084,InGa2_gen_1709_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_EuHg2As_gen_425_relaxed__1_relaxed.cif,-0.0023972578,-0.7390091963350387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuHg2As_gen_425_relaxed__1_relaxed.cif,-0.12976608,EuHg2As_gen_425_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_EuSiNi_gen_10761_relaxed__1_relaxed.cif,-0.00073318183,-9.800464796264197e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuSiNi_gen_10761_relaxed__1_relaxed.cif,-0.63163066,EuSiNi_gen_10761_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Ho(Er2Ge)2_gen_5427_relaxed__1_relaxed.cif,-0.0010269955,-5.8694928430746695e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(Er2Ge)2_gen_5427_relaxed__1_relaxed.cif,-0.67407167,Ho(Er2Ge)2_gen_5427_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_In2Ge5Ir3_gen_9716_relaxed__1_relaxed.cif,0.00052681565,-1.9830659117913143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Ge5Ir3_gen_9716_relaxed__1_relaxed.cif,-0.16900632,In2Ge5Ir3_gen_9716_relaxed__1,5.5,1.3228756555322954
CrystalLLM-with-sg,formula_HfIn_gen_1723_relaxed__1_relaxed.cif,-0.00033397228,-1.1967900999766254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfIn_gen_1723_relaxed__1_relaxed.cif,-0.1599293,HfIn_gen_1723_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ho3TlCd2_gen_6613_relaxed__1_relaxed.cif,-0.0008303672,-5.61730548685861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3TlCd2_gen_6613_relaxed__1_relaxed.cif,-0.32039183,Ho3TlCd2_gen_6613_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ho2Rh_gen_4694_relaxed__1_relaxed.cif,-0.00091663003,-7.002641883369415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Rh_gen_4694_relaxed__1_relaxed.cif,-0.6845937,Ho2Rh_gen_4694_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Ho4Ga5Au3_gen_1389_relaxed__1_relaxed.cif,-0.0003798753,-0.0550966287603303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4Ga5Au3_gen_1389_relaxed__1_relaxed.cif,-0.6189463,Ho4Ga5Au3_gen_1389_relaxed__1,6.888888888888889,3.634539385288028
CrystalLLM-with-sg,formula_Ho4BeZnIr4_gen_1589_relaxed__1_relaxed.cif,4.1350722e-05,-1.134779449341451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4BeZnIr4_gen_1589_relaxed__1_relaxed.cif,-0.78408813,Ho4BeZnIr4_gen_1589_relaxed__1,3.6,3.1368774282716245
CrystalLLM-with-sg,formula_ErTmCo_gen_5554_relaxed__1_relaxed.cif,-0.0017266423,-4.032500510085384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTmCo_gen_5554_relaxed__1_relaxed.cif,-0.23333628,ErTmCo_gen_5554_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_HfTiO4_gen_4574_relaxed__1_relaxed.cif,-0.001956582,-6.338353600094552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTiO4_gen_4574_relaxed__1_relaxed.cif,-2.7906783,HfTiO4_gen_4574_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_HBr_gen_3620_relaxed__1_relaxed.cif,0.9982971,-0.2494256890334586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HBr_gen_3620_relaxed__1_relaxed.cif,-0.39125335,HBr_gen_3620_relaxed__1,1.0909090909090908,0.28747978728803447
CrystalLLM-with-sg,formula_HfAl2Ga_gen_7354_relaxed__1_relaxed.cif,-0.00020873919,-1.8285127422621628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfAl2Ga_gen_7354_relaxed__1_relaxed.cif,-0.4204131,HfAl2Ga_gen_7354_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_FeRh(PbO4)2_gen_10950_relaxed__1_relaxed.cif,0.65359247,-3.825829532242518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeRh(PbO4)2_gen_10950_relaxed__1_relaxed.cif,-0.50764835,FeRh(PbO4)2_gen_10950_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-with-sg,formula_InSb3Cl16_gen_10690_relaxed__1_relaxed.cif,1.0001838,-0.2535814928387583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InSb3Cl16_gen_10690_relaxed__1_relaxed.cif,-1.2607498,InSb3Cl16_gen_10690_relaxed__1,1.4444444444444444,0.8958064164776166
CrystalLLM-with-sg,formula_Eu2HgPb_gen_629_relaxed__1_relaxed.cif,-0.0018377677,-1.0914747024114069e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2HgPb_gen_629_relaxed__1_relaxed.cif,-0.44223386,Eu2HgPb_gen_629_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HfTaMn3Si_gen_2684_relaxed__1_relaxed.cif,-0.0014556944,-0.1607645269184062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfTaMn3Si_gen_2684_relaxed__1_relaxed.cif,-0.55594456,HfTaMn3Si_gen_2684_relaxed__1,7.25,2.165063509461097
CrystalLLM-with-sg,formula_HoAlGa2_gen_10302_relaxed__1_relaxed.cif,-0.00031615794,-1.2529727824236363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAlGa2_gen_10302_relaxed__1_relaxed.cif,-0.4151272,HoAlGa2_gen_10302_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_ErH2_gen_2338_relaxed__1_relaxed.cif,-0.00083458796,-6.034325342669212e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErH2_gen_2338_relaxed__1_relaxed.cif,-0.7202487,ErH2_gen_2338_relaxed__1,5.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Ho8TlGe3Te4_gen_8522_relaxed__1_relaxed.cif,-0.0007945262,-5.7191447603955944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho8TlGe3Te4_gen_8522_relaxed__1_relaxed.cif,-1.0955576,Ho8TlGe3Te4_gen_8522_relaxed__1,4.75,2.537222891273055
CrystalLLM-with-sg,formula_FeNiHRh2_gen_9324_relaxed__1_relaxed.cif,-0.0017341822,-5.993446242998338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeNiHRh2_gen_9324_relaxed__1_relaxed.cif,-0.11861938,FeNiHRh2_gen_9324_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_HoTm2(ScTe2)3_gen_10322_relaxed__1_relaxed.cif,1.0004146,-4.4943673232415655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTm2(ScTe2)3_gen_10322_relaxed__1_relaxed.cif,-1.2107377,HoTm2(ScTe2)3_gen_10322_relaxed__1,2.857142857142857,1.7261494247992248
CrystalLLM-with-sg,formula_HoFeP2Os_gen_10461_relaxed__1_relaxed.cif,-0.0013158992,-3.501438673677713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoFeP2Os_gen_10461_relaxed__1_relaxed.cif,-0.009246916,HoFeP2Os_gen_10461_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HgBi2_gen_8351_relaxed__1_relaxed.cif,-0.0014075935,-0.9314808331268116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgBi2_gen_8351_relaxed__1_relaxed.cif,-0.00076287985,HgBi2_gen_8351_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_In2Hg3Bi6Pb_gen_9684_relaxed__1_relaxed.cif,-0.0010057427,-0.208006740865452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Hg3Bi6Pb_gen_9684_relaxed__1_relaxed.cif,-0.037197366,In2Hg3Bi6Pb_gen_9684_relaxed__1,6.0,1.348399724926484
CrystalLLM-with-sg,formula_GaPtRh_gen_11130_relaxed__1_relaxed.cif,-0.0012254938,-3.381646050284354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaPtRh_gen_11130_relaxed__1_relaxed.cif,-0.14762577,GaPtRh_gen_11130_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_In(Ga2Cu7)2_gen_7167_relaxed__1_relaxed.cif,-0.00028030947,-7.263678687509574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In(Ga2Cu7)2_gen_7167_relaxed__1_relaxed.cif,-0.028800815,In(Ga2Cu7)2_gen_7167_relaxed__1,8.055555555555555,1.715038782270348
CrystalLLM-with-sg,formula_Ho5Zr3Sc4_gen_11494_relaxed__1_relaxed.cif,-0.00061373785,-1.4026984603017607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho5Zr3Sc4_gen_11494_relaxed__1_relaxed.cif,0.03225395,Ho5Zr3Sc4_gen_11494_relaxed__1,11.0,0.816496580927726
CrystalLLM-with-sg,formula_HoPSe_gen_2687_relaxed__1_relaxed.cif,1.000784,-1.3415585616515928e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoPSe_gen_2687_relaxed__1_relaxed.cif,-1.5248624,HoPSe_gen_2687_relaxed__1,5.333333333333333,2.8674417556808756
CrystalLLM-with-sg,formula_Hf2TiCo_gen_5570_relaxed__1_relaxed.cif,-0.0008061603,-3.040307583167224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2TiCo_gen_5570_relaxed__1_relaxed.cif,-0.20055479,Hf2TiCo_gen_5570_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ho3Cu5Au2_gen_8446_relaxed__1_relaxed.cif,-0.00020469353,-0.9241389042529864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Cu5Au2_gen_8446_relaxed__1_relaxed.cif,-0.5085151,Ho3Cu5Au2_gen_8446_relaxed__1,6.5,2.7838821814150108
CrystalLLM-with-sg,formula_Er4BiS3_gen_10278_relaxed__1_relaxed.cif,-0.000970833,-6.038864042431107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er4BiS3_gen_10278_relaxed__1_relaxed.cif,-1.1303238,Er4BiS3_gen_10278_relaxed__1,2.8,1.9390719429665315
CrystalLLM-with-sg,formula_GeF2_gen_8197_relaxed__1_relaxed.cif,1.0015484,-1.1654553724888308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeF2_gen_8197_relaxed__1_relaxed.cif,-2.493642,GeF2_gen_8197_relaxed__1,1.55,0.8046738469715542
CrystalLLM-with-sg,formula_EuSeBrO2_gen_693_relaxed__1_relaxed.cif,0.0023978427,-1.728877985165428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuSeBrO2_gen_693_relaxed__1_relaxed.cif,-2.171164,EuSeBrO2_gen_693_relaxed__1,2.2,1.9390719429665315
CrystalLLM-with-sg,formula_HoEr4Sc_gen_7335_relaxed__1_relaxed.cif,-0.00097017735,-1.8582805324132343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoEr4Sc_gen_7335_relaxed__1_relaxed.cif,0.022238642,HoEr4Sc_gen_7335_relaxed__1,8.666666666666666,2.8674417556808756
CrystalLLM-with-sg,formula_Hg5Sb2_gen_877_relaxed__1_relaxed.cif,-0.0014619455,-5.1791848579951855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg5Sb2_gen_877_relaxed__1_relaxed.cif,0.014335468,Hg5Sb2_gen_877_relaxed__1,5.333333333333333,0.7453559924999298
CrystalLLM-with-sg,formula_Ho4SiSeS2_gen_761_relaxed__1_relaxed.cif,0.9961976,-6.615258218327285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4SiSeS2_gen_761_relaxed__1_relaxed.cif,-1.6624525,Ho4SiSeS2_gen_761_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_In5(Hg2Bi)2_gen_3255_relaxed__1_relaxed.cif,-0.0027813055,-0.3441262866687234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In5(Hg2Bi)2_gen_3255_relaxed__1_relaxed.cif,-0.051060036,In5(Hg2Bi)2_gen_3255_relaxed__1,6.6,1.624807680927192
CrystalLLM-with-sg,formula_Ho3GaN_gen_4132_relaxed__1_relaxed.cif,-0.0015464015,5.453133171136908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3GaN_gen_4132_relaxed__1_relaxed.cif,-1.0791756,Ho3GaN_gen_4132_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_EuLuSe3_gen_11638_relaxed__1_relaxed.cif,1.0029466,-0.2702797524350824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuLuSe3_gen_11638_relaxed__1_relaxed.cif,-2.125675,EuLuSe3_gen_11638_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_ErMgScAlC_gen_3228_relaxed__1_relaxed.cif,4.8093498e-05,-10.97725690158339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErMgScAlC_gen_3228_relaxed__1_relaxed.cif,1.4316972,ErMgScAlC_gen_3228_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_FeIrOs_gen_1713_relaxed__1_relaxed.cif,-0.0006613508,-0.2186956845103009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeIrOs_gen_1713_relaxed__1_relaxed.cif,0.41150388,FeIrOs_gen_1713_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ErSnPt_gen_4162_relaxed__1_relaxed.cif,-0.00026268885,-1.1326336622999382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErSnPt_gen_4162_relaxed__1_relaxed.cif,-0.6534525,ErSnPt_gen_4162_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ErAs2_gen_2682_relaxed__1_relaxed.cif,-0.0018933117,-6.622326306934215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErAs2_gen_2682_relaxed__1_relaxed.cif,-0.98033464,ErAs2_gen_2682_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_In2Bi2S5_gen_2242_relaxed__1_relaxed.cif,0.9966239,-1.7479284467662977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Bi2S5_gen_2242_relaxed__1_relaxed.cif,-0.70671105,In2Bi2S5_gen_2242_relaxed__1,2.4444444444444446,0.9558139185602919
CrystalLLM-with-sg,formula_Eu2Ga3Ge4_gen_2849_relaxed__1_relaxed.cif,-5.205348e-05,-0.029349819410695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2Ga3Ge4_gen_2849_relaxed__1_relaxed.cif,-0.69802105,Eu2Ga3Ge4_gen_2849_relaxed__1,4.4,3.006659275674582
CrystalLLM-with-sg,formula_ErScGa6_gen_4097_relaxed__1_relaxed.cif,-0.0015264414,-1.3582846763295722e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErScGa6_gen_4097_relaxed__1_relaxed.cif,-0.49650472,ErScGa6_gen_4097_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_FeCo2Si_gen_10768_relaxed__1_relaxed.cif,0.00041317567,-1.7023301730902573e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeCo2Si_gen_10768_relaxed__1_relaxed.cif,-0.33106673,FeCo2Si_gen_10768_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ErGaAg2_gen_11675_relaxed__1_relaxed.cif,-0.0010498203,4.931438477326381e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErGaAg2_gen_11675_relaxed__1_relaxed.cif,-0.36670083,ErGaAg2_gen_11675_relaxed__1,9.0,1.0
CrystalLLM-with-sg,formula_HfScAs2_gen_954_relaxed__1_relaxed.cif,-0.0010843948,-1.1418568628644377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfScAs2_gen_954_relaxed__1_relaxed.cif,-1.1553102,HfScAs2_gen_954_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ho(HPt)2_gen_1052_relaxed__1_relaxed.cif,-0.0021170303,-2.397948022797777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho(HPt)2_gen_1052_relaxed__1_relaxed.cif,-0.7127379,Ho(HPt)2_gen_1052_relaxed__1,2.1666666666666665,0.6871842709362768
CrystalLLM-with-sg,formula_Gd2PbAu_gen_3183_relaxed__1_relaxed.cif,-0.0009075254,-0.585233086944601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Gd2PbAu_gen_3183_relaxed__1_relaxed.cif,-0.5009601,Gd2PbAu_gen_3183_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Er6BiTe4_gen_3742_relaxed__1_relaxed.cif,-0.00056800246,-0.1955202648072476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er6BiTe4_gen_3742_relaxed__1_relaxed.cif,-1.2543058,Er6BiTe4_gen_3742_relaxed__1,4.666666666666667,0.4714045207910316
CrystalLLM-with-sg,formula_Hf2TlZn_gen_2381_relaxed__1_relaxed.cif,-0.0014788024,-5.0910764485200254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2TlZn_gen_2381_relaxed__1_relaxed.cif,-0.08643914,Hf2TlZn_gen_2381_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_In3Ga2Pd2Pt3_gen_7605_relaxed__1_relaxed.cif,-0.00027107075,-1.3643470842326526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3Ga2Pd2Pt3_gen_7605_relaxed__1_relaxed.cif,-0.42757833,In3Ga2Pd2Pt3_gen_7605_relaxed__1,4.0,1.927248223318863
CrystalLLM-with-sg,formula_In2HgPb_gen_1472_relaxed__1_relaxed.cif,0.00017919391,-0.114702156817842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2HgPb_gen_1472_relaxed__1_relaxed.cif,-0.0033407807,In2HgPb_gen_1472_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_FeCu2F8_gen_1594_relaxed__1_relaxed.cif,0.0010812692,-1.9695799365550965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeCu2F8_gen_1594_relaxed__1_relaxed.cif,-2.1163578,FeCu2F8_gen_1594_relaxed__1,2.909090909090909,1.5640591394622958
CrystalLLM-with-sg,formula_InAg_gen_11156_relaxed__1_relaxed.cif,-0.0013806112,-0.0822457588431691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InAg_gen_11156_relaxed__1_relaxed.cif,-0.03191276,InAg_gen_11156_relaxed__1,8.0,1.0
CrystalLLM-with-sg,formula_EuTmPb2_gen_3040_relaxed__1_relaxed.cif,-0.0021591,-0.9175842908768336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuTmPb2_gen_3040_relaxed__1_relaxed.cif,-0.52343327,EuTmPb2_gen_3040_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_GaRu_gen_711_relaxed__1_relaxed.cif,0.00033012778,-2.614528153381264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaRu_gen_711_relaxed__1_relaxed.cif,-0.18903905,GaRu_gen_711_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_Hf2CoRe_gen_11946_relaxed__1_relaxed.cif,-0.0021845251,-3.362692630183897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2CoRe_gen_11946_relaxed__1_relaxed.cif,1.1791737,Hf2CoRe_gen_11946_relaxed__1,5.142857142857143,0.3499271061118826
CrystalLLM-with-sg,formula_Ho2TmSc_gen_4502_relaxed__1_relaxed.cif,-0.0012248531,-0.779341810984275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2TmSc_gen_4502_relaxed__1_relaxed.cif,0.003961161,Ho2TmSc_gen_4502_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_EuTlCd_gen_1587_relaxed__1_relaxed.cif,-0.0025756434,-0.5289783049366636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuTlCd_gen_1587_relaxed__1_relaxed.cif,-0.37891203,EuTlCd_gen_1587_relaxed__1,8.0,2.943920288775949
CrystalLLM-with-sg,formula_HfInAgSe3_gen_1205_relaxed__1_relaxed.cif,0.9998336,-0.5063024258117585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfInAgSe3_gen_1205_relaxed__1_relaxed.cif,-0.89022315,HfInAgSe3_gen_1205_relaxed__1,3.0,1.044465935734187
CrystalLLM-with-sg,formula_Er5Os2_gen_4178_relaxed__1_relaxed.cif,-6.355345e-05,-4.631573770183101e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5Os2_gen_4178_relaxed__1_relaxed.cif,-0.17038625,Er5Os2_gen_4178_relaxed__1,6.4,1.9595917942265426
CrystalLLM-with-sg,formula_HoTmTi(SeO)3_gen_3076_relaxed__1_relaxed.cif,0.9031029,-2.140122568320748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTmTi(SeO)3_gen_3076_relaxed__1_relaxed.cif,-2.6658955,HoTmTi(SeO)3_gen_3076_relaxed__1,2.6666666666666665,1.763834207376394
CrystalLLM-with-sg,formula_ErCd4Hg3_gen_6266_relaxed__1_relaxed.cif,-0.0019514412,-1.4750108880309325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCd4Hg3_gen_6266_relaxed__1_relaxed.cif,-0.2549091,ErCd4Hg3_gen_6266_relaxed__1,8.8,0.4
CrystalLLM-with-sg,formula_Ho2TlZn2_gen_5904_relaxed__1_relaxed.cif,-0.0014191568,2.5997538156197932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2TlZn2_gen_5904_relaxed__1_relaxed.cif,-0.3370322,Ho2TlZn2_gen_5904_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_GaCuTe2_gen_9094_relaxed__1_relaxed.cif,0.0030823797,-0.0708677441592434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaCuTe2_gen_9094_relaxed__1_relaxed.cif,-0.37733215,GaCuTe2_gen_9094_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Gd2Ge4Pd5_gen_11139_relaxed__1_relaxed.cif,8.262694e-05,-1.6682445213156227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Gd2Ge4Pd5_gen_11139_relaxed__1_relaxed.cif,-0.6089574,Gd2Ge4Pd5_gen_11139_relaxed__1,5.6,4.454211490264018
CrystalLLM-with-sg,formula_Eu2Ga7SnAu2_gen_2532_relaxed__1_relaxed.cif,0.0007039942,-0.4855674297962342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Eu2Ga7SnAu2_gen_2532_relaxed__1_relaxed.cif,-0.46874422,Eu2Ga7SnAu2_gen_2532_relaxed__1,5.181818181818182,3.3525616208337774
CrystalLLM-with-sg,formula_Er6As2Ir_gen_2085_relaxed__1_relaxed.cif,-0.00091533735,-6.825961988587032e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er6As2Ir_gen_2085_relaxed__1_relaxed.cif,-0.9314563,Er6As2Ir_gen_2085_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-with-sg,formula_Hf7Bi_gen_10474_relaxed__1_relaxed.cif,-0.0008805096,-2.2945464507699405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf7Bi_gen_10474_relaxed__1_relaxed.cif,1.8260472,Hf7Bi_gen_10474_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-with-sg,formula_HF_gen_8862_relaxed__1_relaxed.cif,1.0000618,-54.03222288254148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HF_gen_8862_relaxed__1_relaxed.cif,0.30736312,HF_gen_8862_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_InN_gen_8692_relaxed__1_relaxed.cif,0.0029181726,-5.652494307669886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InN_gen_8692_relaxed__1_relaxed.cif,0.0455236,InN_gen_8692_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HoAsSeS3_gen_10467_relaxed__1_relaxed.cif,1.0002471,-0.1516641717569468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAsSeS3_gen_10467_relaxed__1_relaxed.cif,-1.1850384,HoAsSeS3_gen_10467_relaxed__1,2.0833333333333335,1.6562172428626492
CrystalLLM-with-sg,formula_HoAlRuRh_gen_6327_relaxed__1_relaxed.cif,-0.0011133924,-8.097865427790026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoAlRuRh_gen_6327_relaxed__1_relaxed.cif,-0.74156415,HoAlRuRh_gen_6327_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ho8ErHg2_gen_11109_relaxed__1_relaxed.cif,-0.0016076602,-1.448164932062566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho8ErHg2_gen_11109_relaxed__1_relaxed.cif,-0.053786576,Ho8ErHg2_gen_11109_relaxed__1,8.5,1.224744871391589
CrystalLLM-with-sg,formula_Ho2NiB5C4_gen_10524_relaxed__1_relaxed.cif,-0.0007895157,-3.100274557188392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2NiB5C4_gen_10524_relaxed__1_relaxed.cif,-0.32467794,Ho2NiB5C4_gen_10524_relaxed__1,2.3076923076923075,1.2015768732164085
CrystalLLM-with-sg,formula_Ga3SCl7_gen_9079_relaxed__1_relaxed.cif,0.99916303,-3.372180895377096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ga3SCl7_gen_9079_relaxed__1_relaxed.cif,-1.528426,Ga3SCl7_gen_9079_relaxed__1,1.8,0.9797958971132714
CrystalLLM-with-sg,formula_H7Ir3_gen_11017_relaxed__1_relaxed.cif,-0.00032028183,-6.658513410797241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H7Ir3_gen_11017_relaxed__1_relaxed.cif,-0.024062127,H7Ir3_gen_11017_relaxed__1,3.0,2.32992949004287
CrystalLLM-with-sg,formula_H3Pd7Au_gen_9963_relaxed__1_relaxed.cif,-0.00062577054,-20.92765241957943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_H3Pd7Au_gen_9963_relaxed__1_relaxed.cif,0.11529896,H3Pd7Au_gen_9963_relaxed__1,3.5,2.5495097567963922
CrystalLLM-with-sg,formula_Hf2MgZrN_gen_1184_relaxed__1_relaxed.cif,-0.00012413412,6.179306785179209e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2MgZrN_gen_1184_relaxed__1_relaxed.cif,-1.297671,Hf2MgZrN_gen_1184_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_ErNiP_gen_9135_relaxed__1_relaxed.cif,-0.0011363365,-0.0386478902079246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErNiP_gen_9135_relaxed__1_relaxed.cif,-1.2178144,ErNiP_gen_9135_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ho2ScPb_gen_6740_relaxed__1_relaxed.cif,-0.0010056496,-0.9697425304589136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2ScPb_gen_6740_relaxed__1_relaxed.cif,-0.31535923,Ho2ScPb_gen_6740_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_HfAlPdRu_gen_6342_relaxed__1_relaxed.cif,0.00016367808,-4.08620487040484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfAlPdRu_gen_6342_relaxed__1_relaxed.cif,-0.6810907,HfAlPdRu_gen_6342_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_GdTi2WO8_gen_10600_relaxed__1_relaxed.cif,1.0002964,-0.2105547628604688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GdTi2WO8_gen_10600_relaxed__1_relaxed.cif,-2.9212854,GdTi2WO8_gen_10600_relaxed__1,2.75,1.713913650100261
CrystalLLM-with-sg,formula_Er8Al2Ru_gen_6188_relaxed__1_relaxed.cif,-0.0013444051,-0.8837144535093929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er8Al2Ru_gen_6188_relaxed__1_relaxed.cif,-0.42671216,Er8Al2Ru_gen_6188_relaxed__1,3.2,2.08806130178211
CrystalLLM-with-sg,formula_EuAlO3_gen_3065_relaxed__1_relaxed.cif,-0.001995787,-4.506720886803947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuAlO3_gen_3065_relaxed__1_relaxed.cif,-3.2985766,EuAlO3_gen_3065_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Ho2Tl3InS6_gen_8175_relaxed__1_relaxed.cif,-0.0008609891,-5.20758952501574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Tl3InS6_gen_8175_relaxed__1_relaxed.cif,-1.5417845,Ho2Tl3InS6_gen_8175_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_Hf6CN3_gen_6849_relaxed__1_relaxed.cif,-0.0017671548,-21.79219050821045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf6CN3_gen_6849_relaxed__1_relaxed.cif,-1.4267377,Hf6CN3_gen_6849_relaxed__1,2.5,1.3844373104863459
CrystalLLM-with-sg,formula_Er5Pd3Au_gen_8638_relaxed__1_relaxed.cif,-2.682209e-05,-0.0048954595965827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5Pd3Au_gen_8638_relaxed__1_relaxed.cif,-0.80648637,Er5Pd3Au_gen_8638_relaxed__1,6.285714285714286,1.6659862556700857
CrystalLLM-with-sg,formula_Ir2Os2W_gen_1669_relaxed__1_relaxed.cif,-0.0002454631,-2.501033587440563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ir2Os2W_gen_1669_relaxed__1_relaxed.cif,-0.16599984,Ir2Os2W_gen_1669_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HWCl6_gen_11373_relaxed__1_relaxed.cif,1.0003259,-0.2801149313884064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HWCl6_gen_11373_relaxed__1_relaxed.cif,-0.85802007,HWCl6_gen_11373_relaxed__1,1.375,0.9921567416492215
CrystalLLM-with-sg,formula_ErGa2Co5_gen_9469_relaxed__1_relaxed.cif,0.0002508387,-4.260770977643442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErGa2Co5_gen_9469_relaxed__1_relaxed.cif,1.2143984,ErGa2Co5_gen_9469_relaxed__1,5.647058823529412,2.3499981594633153
CrystalLLM-with-sg,formula_In2Pd5Au2_gen_9445_relaxed__1_relaxed.cif,-0.0008204244,-0.8939670228165547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Pd5Au2_gen_9445_relaxed__1_relaxed.cif,-0.27922815,In2Pd5Au2_gen_9445_relaxed__1,9.666666666666666,1.3743685418725535
CrystalLLM-with-sg,formula_In2Br3_gen_11658_relaxed__1_relaxed.cif,-0.003021665,-1.5070282339302978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In2Br3_gen_11658_relaxed__1_relaxed.cif,-0.74703455,In2Br3_gen_11658_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_Hf5Pd2N3_gen_8403_relaxed__1_relaxed.cif,-0.00010712445,-0.0617072942000273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf5Pd2N3_gen_8403_relaxed__1_relaxed.cif,-1.2146945,Hf5Pd2N3_gen_8403_relaxed__1,3.857142857142857,1.8070158058105026
CrystalLLM-with-sg,formula_HoErSiSe_gen_9189_relaxed__1_relaxed.cif,0.0022252426,-1.3807207061726816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErSiSe_gen_9189_relaxed__1_relaxed.cif,-0.83822715,HoErSiSe_gen_9189_relaxed__1,4.333333333333333,2.748737083745107
CrystalLLM-with-sg,formula_HoErOsRu_gen_475_relaxed__1_relaxed.cif,-0.00014380738,-0.3671801166190762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErOsRu_gen_475_relaxed__1_relaxed.cif,-0.19782914,HoErOsRu_gen_475_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Ho4Te3N2_gen_4645_relaxed__1_relaxed.cif,1.0000587,-1.0154386737491066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4Te3N2_gen_4645_relaxed__1_relaxed.cif,-1.4086617,Ho4Te3N2_gen_4645_relaxed__1,3.3333333333333335,2.0548046676563256
CrystalLLM-with-sg,formula_EuSn3Pt_gen_4637_relaxed__1_relaxed.cif,0.0006588362,-9.595403646464365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuSn3Pt_gen_4637_relaxed__1_relaxed.cif,-0.70631564,EuSn3Pt_gen_4637_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_HfNbSn2_gen_7785_relaxed__1_relaxed.cif,0.00096700713,-0.0216868062747091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfNbSn2_gen_7785_relaxed__1_relaxed.cif,-0.28546026,HfNbSn2_gen_7785_relaxed__1,7.3076923076923075,1.135755620017954
CrystalLLM-with-sg,formula_HgPbSeO4_gen_3285_relaxed__1_relaxed.cif,0.9982946,-0.7422175419706715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPbSeO4_gen_3285_relaxed__1_relaxed.cif,-1.2089219,HgPbSeO4_gen_3285_relaxed__1,1.7142857142857142,0.8806305718527109
CrystalLLM-with-sg,formula_ErCrFe_gen_9142_relaxed__1_relaxed.cif,-0.0011015795,-0.1275750759063594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErCrFe_gen_9142_relaxed__1_relaxed.cif,-0.020418778,ErCrFe_gen_9142_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_InHgBiPb2_gen_1080_relaxed__1_relaxed.cif,-0.001521267,-0.0089089912351801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InHgBiPb2_gen_1080_relaxed__1_relaxed.cif,-0.039266378,InHgBiPb2_gen_1080_relaxed__1,8.9,2.1656407827707715
CrystalLLM-with-sg,formula_Ho3Mg2Cd(InAg)7_gen_3016_relaxed__1_relaxed.cif,0.00028106198,-0.0264738480125354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Mg2Cd(InAg)7_gen_3016_relaxed__1_relaxed.cif,-0.3490073,Ho3Mg2Cd(InAg)7_gen_3016_relaxed__1,6.8,1.9390719429665315
CrystalLLM-with-sg,formula_GaSb2H_gen_6557_relaxed__1_relaxed.cif,1.0004144,-0.3973170375280272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaSb2H_gen_6557_relaxed__1_relaxed.cif,-0.15116236,GaSb2H_gen_6557_relaxed__1,2.857142857142857,1.355261854357877
CrystalLLM-with-sg,formula_InCuPt2_gen_9165_relaxed__1_relaxed.cif,-0.0010659136,-2.2662324167051326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InCuPt2_gen_9165_relaxed__1_relaxed.cif,-0.06752861,InCuPt2_gen_9165_relaxed__1,4.4,1.2
CrystalLLM-with-sg,formula_ErTmLu_gen_3102_relaxed__1_relaxed.cif,-0.00062267855,-0.5185715447725842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErTmLu_gen_3102_relaxed__1_relaxed.cif,0.008611083,ErTmLu_gen_3102_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HfAlAg_gen_263_relaxed__1_relaxed.cif,7.896125e-05,-7.138458294669739e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfAlAg_gen_263_relaxed__1_relaxed.cif,-0.23688166,HfAlAg_gen_263_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_FeCu2_gen_1351_relaxed__1_relaxed.cif,0.00024309382,-2.35574882079106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeCu2_gen_1351_relaxed__1_relaxed.cif,0.08729543,FeCu2_gen_1351_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_Hg6Au_gen_2324_relaxed__1_relaxed.cif,-0.00040390342,-0.5543298114345276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hg6Au_gen_2324_relaxed__1_relaxed.cif,-0.005278036,Hg6Au_gen_2324_relaxed__1,4.857142857142857,0.6388765649999398
CrystalLLM-with-sg,formula_HgPb_gen_10636_relaxed__1_relaxed.cif,-0.001536835,-0.0677462773425657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPb_gen_10636_relaxed__1_relaxed.cif,-0.052742377,HgPb_gen_10636_relaxed__1,6.0,1.2649110640673518
CrystalLLM-with-sg,formula_EuTlZn_gen_7112_relaxed__1_relaxed.cif,-0.0004214421,-0.7355501093397714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuTlZn_gen_7112_relaxed__1_relaxed.cif,-0.34893477,EuTlZn_gen_7112_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_InPt2Au_gen_6522_relaxed__1_relaxed.cif,-0.00042788684,-0.9059629974882986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InPt2Au_gen_6522_relaxed__1_relaxed.cif,-0.49046084,InPt2Au_gen_6522_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_FeRh3_gen_3774_relaxed__1_relaxed.cif,-0.0013557896,-5.03602074317407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeRh3_gen_3774_relaxed__1_relaxed.cif,1.7411561,FeRh3_gen_3774_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Er5Zn8Ni7_gen_575_relaxed__1_relaxed.cif,-0.00019940734,-0.0169407504841255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Er5Zn8Ni7_gen_575_relaxed__1_relaxed.cif,-0.41692093,Er5Zn8Ni7_gen_575_relaxed__1,4.875,1.6909686573085854
CrystalLLM-with-sg,formula_GaPt7_gen_1274_relaxed__1_relaxed.cif,-0.0012647025,-0.6781839625829134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GaPt7_gen_1274_relaxed__1_relaxed.cif,-0.20312552,GaPt7_gen_1274_relaxed__1,6.5,1.4142135623730951
CrystalLLM-with-sg,formula_Ge3SbO8_gen_8970_relaxed__1_relaxed.cif,1.0007762,-0.471436304970538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ge3SbO8_gen_8970_relaxed__1_relaxed.cif,-1.051009,Ge3SbO8_gen_8970_relaxed__1,1.7692307692307692,1.3674145257408599
CrystalLLM-with-sg,formula_HfMo2W_gen_3326_relaxed__1_relaxed.cif,0.000326138,-2.3743636453832946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfMo2W_gen_3326_relaxed__1_relaxed.cif,0.123803645,HfMo2W_gen_3326_relaxed__1,5.2,1.6
CrystalLLM-with-sg,formula_Hf5Al3Cu4_gen_6836_relaxed__1_relaxed.cif,-0.00064486265,-1.3683751347517028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf5Al3Cu4_gen_6836_relaxed__1_relaxed.cif,-0.33741993,Hf5Al3Cu4_gen_6836_relaxed__1,4.846153846153846,1.7027648939368196
CrystalLLM-with-sg,formula_GeAs7_gen_4344_relaxed__1_relaxed.cif,-0.00028381497,-0.875064837737721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_GeAs7_gen_4344_relaxed__1_relaxed.cif,0.082699284,GeAs7_gen_4344_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_ErZnRu_gen_121_relaxed__1_relaxed.cif,0.00029244274,-9.74064507086297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErZnRu_gen_121_relaxed__1_relaxed.cif,-0.37422258,ErZnRu_gen_121_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_HoTmTl2_gen_3304_relaxed__1_relaxed.cif,-0.00051694736,-1.1032533728153908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoTmTl2_gen_3304_relaxed__1_relaxed.cif,-0.27368832,HoTmTl2_gen_3304_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_InNi3H_gen_8077_relaxed__1_relaxed.cif,3.4987926e-05,-1.5719102891754594e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InNi3H_gen_8077_relaxed__1_relaxed.cif,-0.14330642,InNi3H_gen_8077_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_HI_gen_71_relaxed__1_relaxed.cif,0.99871314,-0.415813969354417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HI_gen_71_relaxed__1_relaxed.cif,-0.07990594,HI_gen_71_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_In3Hg13_gen_7652_relaxed__1_relaxed.cif,-0.0022251457,-0.1445767734528398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3Hg13_gen_7652_relaxed__1_relaxed.cif,-0.028338864,In3Hg13_gen_7652_relaxed__1,7.75,1.0103629710818451
CrystalLLM-with-sg,formula_ErGa2CoPd_gen_8209_relaxed__1_relaxed.cif,-0.0005803667,-5.061249639619647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErGa2CoPd_gen_8209_relaxed__1_relaxed.cif,-0.03602776,ErGa2CoPd_gen_8209_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_EuYPdAu_gen_10343_relaxed__1_relaxed.cif,0.0016803667,-2.795961891578614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_EuYPdAu_gen_10343_relaxed__1_relaxed.cif,-0.18207291,EuYPdAu_gen_10343_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ho4Fe3Co4Cu_gen_7499_relaxed__1_relaxed.cif,-0.00075452775,-0.0403698415709268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho4Fe3Co4Cu_gen_7499_relaxed__1_relaxed.cif,-0.13180658,Ho4Fe3Co4Cu_gen_7499_relaxed__1,4.0,1.699673171197595
CrystalLLM-with-sg,formula_Hf2Sc_gen_10052_relaxed__1_relaxed.cif,-0.0001552105,-2.543904808848901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2Sc_gen_10052_relaxed__1_relaxed.cif,0.03529887,Hf2Sc_gen_10052_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_InGa10Sn9_gen_8234_relaxed__1_relaxed.cif,0.00040027127,-0.2302170229615873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InGa10Sn9_gen_8234_relaxed__1_relaxed.cif,-0.039639845,InGa10Sn9_gen_8234_relaxed__1,4.888888888888889,2.051798368068821
CrystalLLM-with-sg,formula_HfGa2Cu_gen_11490_relaxed__1_relaxed.cif,-0.0016533695,-0.0320329194594984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfGa2Cu_gen_11490_relaxed__1_relaxed.cif,-0.3891102,HfGa2Cu_gen_11490_relaxed__1,9.75,0.4330127018922193
CrystalLLM-with-sg,formula_HfGaRh_gen_7814_relaxed__1_relaxed.cif,-0.00045431405,-1.7693702655067016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HfGaRh_gen_7814_relaxed__1_relaxed.cif,-0.55412245,HfGaRh_gen_7814_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_InSnHg2_gen_7193_relaxed__1_relaxed.cif,-0.0001437515,6.86694687299331e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InSnHg2_gen_7193_relaxed__1_relaxed.cif,-0.09125485,InSnHg2_gen_7193_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ErLuTl2_gen_2808_relaxed__1_relaxed.cif,0.00045742467,-1.7858088558442475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_ErLuTl2_gen_2808_relaxed__1_relaxed.cif,-0.22220166,ErLuTl2_gen_2808_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_In3Se5_gen_11143_relaxed__1_relaxed.cif,0.9990301,-0.7852402112558127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_In3Se5_gen_11143_relaxed__1_relaxed.cif,-0.51223624,In3Se5_gen_11143_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_Fe_gen_1334_relaxed__1_relaxed.cif,-0.0012335666,-1.0112784783002413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Fe_gen_1334_relaxed__1_relaxed.cif,-0.019413069,Fe_gen_1334_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_FeRh_gen_11667_relaxed__1_relaxed.cif,-0.0011457615,-6.023004596408134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_FeRh_gen_11667_relaxed__1_relaxed.cif,-0.054608464,FeRh_gen_11667_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_HoI3_gen_825_relaxed__1_relaxed.cif,1.0000347,-0.3473855339374212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoI3_gen_825_relaxed__1_relaxed.cif,-1.6258593,HoI3_gen_825_relaxed__1,1.75,0.82915619758885
CrystalLLM-with-sg,formula_Hf3Cd2Ga_gen_9275_relaxed__1_relaxed.cif,-0.0017408729,-1.4922276232763385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf3Cd2Ga_gen_9275_relaxed__1_relaxed.cif,-0.16455364,Hf3Cd2Ga_gen_9275_relaxed__1,8.666666666666666,2.8674417556808756
CrystalLLM-with-sg,formula_Ho3Al7Ni2_gen_4657_relaxed__1_relaxed.cif,-0.00035454705,-1.359289064492858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho3Al7Ni2_gen_4657_relaxed__1_relaxed.cif,-0.5422412,Ho3Al7Ni2_gen_4657_relaxed__1,4.75,2.680951323690902
CrystalLLM-with-sg,formula_Hf4Be4(Fe3Mo)3_gen_8777_relaxed__1_relaxed.cif,-0.00058756024,-1.793633011188762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf4Be4(Fe3Mo)3_gen_8777_relaxed__1_relaxed.cif,-0.3688841,Hf4Be4(Fe3Mo)3_gen_8777_relaxed__1,5.5,2.23606797749979
CrystalLLM-with-sg,formula_HoHfFe4_gen_1810_relaxed__1_relaxed.cif,-0.00062163174,-1.7217162784793436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoHfFe4_gen_1810_relaxed__1_relaxed.cif,-0.124617055,HoHfFe4_gen_1810_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_HgPd5_gen_3547_relaxed__1_relaxed.cif,-1.0799617e-05,-1.294276847292387e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgPd5_gen_3547_relaxed__1_relaxed.cif,-0.07100717,HgPd5_gen_3547_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_HgBi3(PdAu)8_gen_936_relaxed__1_relaxed.cif,-0.0014169812,-0.0493633478612487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HgBi3(PdAu)8_gen_936_relaxed__1_relaxed.cif,-0.23892865,HgBi3(PdAu)8_gen_936_relaxed__1,8.277777777777779,1.5204369092671122
CrystalLLM-with-sg,formula_Ho2Cd2Pt_gen_5350_relaxed__1_relaxed.cif,-0.001107581,-4.946972430951719e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Ho2Cd2Pt_gen_5350_relaxed__1_relaxed.cif,-0.72286403,Ho2Cd2Pt_gen_5350_relaxed__1,4.4,2.5768197453450252
CrystalLLM-with-sg,formula_Hf2TaIn_gen_2027_relaxed__1_relaxed.cif,-0.000870347,-8.20588149872958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_Hf2TaIn_gen_2027_relaxed__1_relaxed.cif,-0.09744482,Hf2TaIn_gen_2027_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_InAgPt2_gen_7205_relaxed__1_relaxed.cif,-0.00042923167,-0.9088812886308314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_InAgPt2_gen_7205_relaxed__1_relaxed.cif,-0.49039367,InAgPt2_gen_7205_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_HoErTl2(CdBr6)2_gen_9793_relaxed__1_relaxed.cif,0.002392657,-2.1516497447930134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part0/formula_HoErTl2(CdBr6)2_gen_9793_relaxed__1_relaxed.cif,-0.5589045,HoErTl2(CdBr6)2_gen_9793_relaxed__1,2.1666666666666665,0.8975274678557507
CrystalLLM-with-sg,formula_BaLiCaAu_gen_11966_relaxed__1_relaxed.cif,-0.0028410591,-1.3839634119051774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiCaAu_gen_11966_relaxed__1_relaxed.cif,-0.37025428,BaLiCaAu_gen_11966_relaxed__1,4.5,3.5
CrystalLLM-with-sg,formula_Ba2LiCa_gen_6009_relaxed__1_relaxed.cif,-0.0030494109,-0.0286875625660419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiCa_gen_6009_relaxed__1_relaxed.cif,-0.035092443,Ba2LiCa_gen_6009_relaxed__1,6.5,3.774917217635375
CrystalLLM-with-sg,formula_Ba6Hg2Pt_gen_2524_relaxed__1_relaxed.cif,-0.00024192035,-4.532319335291672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6Hg2Pt_gen_2524_relaxed__1_relaxed.cif,-0.5933564,Ba6Hg2Pt_gen_2524_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_BaLa2Tl3AgPd2Au2I9_gen_573_relaxed__1_relaxed.cif,0.73183703,-0.0209671324210136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLa2Tl3AgPd2Au2I9_gen_573_relaxed__1_relaxed.cif,-0.95016015,BaLa2Tl3AgPd2Au2I9_gen_573_relaxed__1,3.25,1.6770509831248424
CrystalLLM-with-sg,formula_Ca2Ga4Hg3_gen_7180_relaxed__1_relaxed.cif,-0.00072802976,-6.473596720978312e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Ga4Hg3_gen_7180_relaxed__1_relaxed.cif,-0.27866653,Ca2Ga4Hg3_gen_7180_relaxed__1,5.666666666666667,3.0912061651652345
CrystalLLM-with-sg,formula_BaNiGe2Pt_gen_9552_relaxed__1_relaxed.cif,-0.0011890382,-3.6589002308136256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNiGe2Pt_gen_9552_relaxed__1_relaxed.cif,-0.009835258,BaNiGe2Pt_gen_9552_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_BeAl7GaSi2Ni_gen_5568_relaxed__1_relaxed.cif,0.00032967702,-2.26635100318421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeAl7GaSi2Ni_gen_5568_relaxed__1_relaxed.cif,-0.092238046,BeAl7GaSi2Ni_gen_5568_relaxed__1,4.8,1.661324772583615
CrystalLLM-with-sg,formula_Ba2Mg(SnP2)2_gen_6314_relaxed__1_relaxed.cif,0.0005378574,-0.1113771223090808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Mg(SnP2)2_gen_6314_relaxed__1_relaxed.cif,-0.6857408,Ba2Mg(SnP2)2_gen_6314_relaxed__1,3.5,1.9364916731037085
CrystalLLM-with-sg,formula_Ba2Sr4Cu3_gen_1201_relaxed__1_relaxed.cif,-0.0009097792,-0.0347668335147931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sr4Cu3_gen_1201_relaxed__1_relaxed.cif,-0.052940756,Ba2Sr4Cu3_gen_1201_relaxed__1,3.8333333333333335,2.5440562537456244
CrystalLLM-with-sg,formula_AgCl2_gen_7449_relaxed__1_relaxed.cif,1.0020095,-1.813020527352308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgCl2_gen_7449_relaxed__1_relaxed.cif,-0.7468287,AgCl2_gen_7449_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_AlCrGa6_gen_8083_relaxed__1_relaxed.cif,4.36455e-05,-1.470645030190247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCrGa6_gen_8083_relaxed__1_relaxed.cif,-0.08534229,AlCrGa6_gen_8083_relaxed__1,5.0,2.0
CrystalLLM-with-sg,formula_Al2ZnAg_gen_10405_relaxed__1_relaxed.cif,0.0006896481,-1.628596291999483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2ZnAg_gen_10405_relaxed__1_relaxed.cif,-0.07646087,Al2ZnAg_gen_10405_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_BPd2_gen_10784_relaxed__1_relaxed.cif,-0.00022694096,-2.4034496207720046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BPd2_gen_10784_relaxed__1_relaxed.cif,-0.1726398,BPd2_gen_10784_relaxed__1,3.1666666666666665,1.863389981249825
CrystalLLM-with-sg,formula_Ba2SnGe4Au3_gen_7545_relaxed__1_relaxed.cif,0.0015499927,-1.83701257317327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2SnGe4Au3_gen_7545_relaxed__1_relaxed.cif,-0.4343591,Ba2SnGe4Au3_gen_7545_relaxed__1,3.6,1.7435595774162693
CrystalLLM-with-sg,formula_BaGe2_gen_10069_relaxed__1_relaxed.cif,0.00018851832,-8.216029060990379e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaGe2_gen_10069_relaxed__1_relaxed.cif,-0.53688717,BaGe2_gen_10069_relaxed__1,4.5,3.5355339059327378
CrystalLLM-with-sg,formula_Al2Si2Ni5_gen_10489_relaxed__1_relaxed.cif,8.868426e-05,-2.7451181944482586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Si2Ni5_gen_10489_relaxed__1_relaxed.cif,-0.44675893,Al2Si2Ni5_gen_10489_relaxed__1,6.0,3.286335345030997
CrystalLLM-with-sg,formula_Ba4HAu2_gen_9210_relaxed__1_relaxed.cif,-0.0032395348,-8.45809502204301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4HAu2_gen_9210_relaxed__1_relaxed.cif,-0.5032178,Ba4HAu2_gen_9210_relaxed__1,3.4285714285714284,3.063944369932459
CrystalLLM-with-sg,formula_BaLa2HgO_gen_9215_relaxed__1_relaxed.cif,-0.0006150231,-6.96139505788832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLa2HgO_gen_9215_relaxed__1_relaxed.cif,-2.323702,BaLa2HgO_gen_9215_relaxed__1,3.4285714285714284,1.9166296949998198
CrystalLLM-with-sg,formula_Ag2HgTe2I_gen_779_relaxed__1_relaxed.cif,0.9990108,-0.3237452095495775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2HgTe2I_gen_779_relaxed__1_relaxed.cif,-0.19222438,Ag2HgTe2I_gen_779_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Ba4Bi3_gen_5547_relaxed__1_relaxed.cif,-0.00023315847,-0.0372382403518599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4Bi3_gen_5547_relaxed__1_relaxed.cif,-0.8861939,Ba4Bi3_gen_5547_relaxed__1,3.125,1.964529205687714
CrystalLLM-with-sg,formula_Ba(CuAu)2_gen_5731_relaxed__1_relaxed.cif,-0.00046272948,-0.6862737549568837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(CuAu)2_gen_5731_relaxed__1_relaxed.cif,-0.36617148,Ba(CuAu)2_gen_5731_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Ba3(Li2Zn)2_gen_4675_relaxed__1_relaxed.cif,-0.0012478232,-0.0389257753356108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3(Li2Zn)2_gen_4675_relaxed__1_relaxed.cif,-0.21593666,Ba3(Li2Zn)2_gen_4675_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_AgSn3Pd4_gen_1229_relaxed__1_relaxed.cif,-2.0135194e-05,-2.039522168191669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSn3Pd4_gen_1229_relaxed__1_relaxed.cif,-0.319328,AgSn3Pd4_gen_1229_relaxed__1,6.8,1.469693845669907
CrystalLLM-with-sg,formula_Al3Os_gen_8493_relaxed__1_relaxed.cif,-0.0003122054,-9.951154085240616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Os_gen_8493_relaxed__1_relaxed.cif,-0.4593812,Al3Os_gen_8493_relaxed__1,8.5,1.118033988749895
CrystalLLM-with-sg,formula_Ba2LiSb_gen_4806_relaxed__1_relaxed.cif,0.99680376,-2.3875988889920525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiSb_gen_4806_relaxed__1_relaxed.cif,-0.58061093,Ba2LiSb_gen_4806_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_Ba(GeAu)2_gen_9652_relaxed__1_relaxed.cif,0.00059521943,-3.588370150942774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(GeAu)2_gen_9652_relaxed__1_relaxed.cif,-0.46440515,Ba(GeAu)2_gen_9652_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Al5Zn7_gen_11085_relaxed__1_relaxed.cif,0.0008007139,-0.013097676661648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al5Zn7_gen_11085_relaxed__1_relaxed.cif,-0.07287407,Al5Zn7_gen_11085_relaxed__1,9.8,1.0770329614269007
CrystalLLM-with-sg,formula_Ba5(InRh)2_gen_3214_relaxed__1_relaxed.cif,-0.0003557317,-0.018175437804893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5(InRh)2_gen_3214_relaxed__1_relaxed.cif,-0.34003586,Ba5(InRh)2_gen_3214_relaxed__1,2.1818181818181817,0.5749595745760689
CrystalLLM-with-sg,formula_Ba8PdRh3_gen_8799_relaxed__1_relaxed.cif,-0.0005726963,-0.4058528391654583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8PdRh3_gen_8799_relaxed__1_relaxed.cif,-0.10578808,Ba8PdRh3_gen_8799_relaxed__1,2.7142857142857144,1.3850513878332367
CrystalLLM-with-sg,formula_Ag(PtS2)3_gen_532_relaxed__1_relaxed.cif,0.00022022054,-5.67552246858865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag(PtS2)3_gen_532_relaxed__1_relaxed.cif,-0.4920544,Ag(PtS2)3_gen_532_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_BaIn4_gen_9289_relaxed__1_relaxed.cif,-0.0013671294,-1.1555952400691365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaIn4_gen_9289_relaxed__1_relaxed.cif,-0.44516808,BaIn4_gen_9289_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ba2Pr4Tl3O2_gen_10788_relaxed__1_relaxed.cif,0.00021802634,-3.126269427294239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Pr4Tl3O2_gen_10788_relaxed__1_relaxed.cif,-1.4446708,Ba2Pr4Tl3O2_gen_10788_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_Ba8AsSe3I4_gen_8038_relaxed__1_relaxed.cif,1.0004437,-0.6906191780541279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8AsSe3I4_gen_8038_relaxed__1_relaxed.cif,-1.4430846,Ba8AsSe3I4_gen_8038_relaxed__1,6.666666666666667,0.7453559924999299
CrystalLLM-with-sg,formula_Ba2Na4O5_gen_6106_relaxed__1_relaxed.cif,-0.0025402457,-1.0786387783130442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Na4O5_gen_6106_relaxed__1_relaxed.cif,-1.787317,Ba2Na4O5_gen_6106_relaxed__1,2.5,1.2583057392117916
CrystalLLM-with-sg,formula_BaSrCdHg_gen_5850_relaxed__1_relaxed.cif,-0.001908239,-0.7930444990885435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrCdHg_gen_5850_relaxed__1_relaxed.cif,-0.4014784,BaSrCdHg_gen_5850_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Ba3Al_gen_8509_relaxed__1_relaxed.cif,-0.0018555596,-0.1526728977976081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Al_gen_8509_relaxed__1_relaxed.cif,-0.04595934,Ba3Al_gen_8509_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_BeCu2Pt_gen_8594_relaxed__1_relaxed.cif,-0.00024671108,-0.0317350697633875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeCu2Pt_gen_8594_relaxed__1_relaxed.cif,-0.34705442,BeCu2Pt_gen_8594_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ba3InH_gen_2375_relaxed__1_relaxed.cif,0.0050013624,-1.285536882251464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3InH_gen_2375_relaxed__1_relaxed.cif,-0.40011346,Ba3InH_gen_2375_relaxed__1,3.2,2.638181191654584
CrystalLLM-with-sg,formula_Ag7Sn4_gen_8298_relaxed__1_relaxed.cif,-0.0002214536,-0.0212483539169881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag7Sn4_gen_8298_relaxed__1_relaxed.cif,0.020696953,Ag7Sn4_gen_8298_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Ba2MgTl2_gen_5224_relaxed__1_relaxed.cif,-0.0019683316,-5.8338447703932246e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2MgTl2_gen_5224_relaxed__1_relaxed.cif,-0.28143707,Ba2MgTl2_gen_5224_relaxed__1,4.0,1.2649110640673518
CrystalLLM-with-sg,formula_BaLiSbPb2_gen_1_relaxed__1_relaxed.cif,-3.2693148e-05,-0.0796173440837225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiSbPb2_gen_1_relaxed__1_relaxed.cif,-0.72011566,BaLiSbPb2_gen_1_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ba(Hg3Au2)2_gen_4576_relaxed__1_relaxed.cif,2.5320798e-05,-0.4847555634035249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(Hg3Au2)2_gen_4576_relaxed__1_relaxed.cif,-0.21653862,Ba(Hg3Au2)2_gen_4576_relaxed__1,4.9,1.8138357147217055
CrystalLLM-with-sg,formula_As2F5_gen_881_relaxed__1_relaxed.cif,1.0013247,-1.0971262427155923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As2F5_gen_881_relaxed__1_relaxed.cif,-2.2430506,As2F5_gen_881_relaxed__1,1.4285714285714286,0.7284313590846835
CrystalLLM-with-sg,formula_Al2Co2Sn_gen_5366_relaxed__1_relaxed.cif,7.4245036e-05,-1.1834475599782641e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Co2Sn_gen_5366_relaxed__1_relaxed.cif,-0.39890522,Al2Co2Sn_gen_5366_relaxed__1,6.4,1.4966629547095764
CrystalLLM-with-sg,formula_Ba2V2Se11_gen_8887_relaxed__1_relaxed.cif,0.99887383,-0.0651719946890769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2V2Se11_gen_8887_relaxed__1_relaxed.cif,-1.1262447,Ba2V2Se11_gen_8887_relaxed__1,2.5,1.7627089541790095
CrystalLLM-with-sg,formula_Ba2MnBiO6_gen_10946_relaxed__1_relaxed.cif,-0.005164597,-10.286301381400618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2MnBiO6_gen_10946_relaxed__1_relaxed.cif,2.4165566,Ba2MnBiO6_gen_10946_relaxed__1,4.285714285714286,0.6998542122237652
CrystalLLM-with-sg,formula_Ba3Br_gen_1611_relaxed__1_relaxed.cif,-0.0038095713,-2.30200509665596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Br_gen_1611_relaxed__1_relaxed.cif,-0.8612516,Ba3Br_gen_1611_relaxed__1,2.5714285714285716,3.849198167230709
CrystalLLM-with-sg,formula_BaNaHg2Au_gen_8690_relaxed__1_relaxed.cif,-0.00059211254,-0.6873294676701996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNaHg2Au_gen_8690_relaxed__1_relaxed.cif,-0.43553182,BaNaHg2Au_gen_8690_relaxed__1,5.75,2.680951323690902
CrystalLLM-with-sg,formula_Ag2PS4_gen_11998_relaxed__1_relaxed.cif,-0.0013793632,-8.889500735014499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2PS4_gen_11998_relaxed__1_relaxed.cif,-0.1123568,Ag2PS4_gen_11998_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AlHgSbSe_gen_8515_relaxed__1_relaxed.cif,-0.0010432452,-0.3754421722094569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlHgSbSe_gen_8515_relaxed__1_relaxed.cif,-0.51126957,AlHgSbSe_gen_8515_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_AgTeS3_gen_839_relaxed__1_relaxed.cif,1.0005264,-1.2727269898972398e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgTeS3_gen_839_relaxed__1_relaxed.cif,-0.41752666,AgTeS3_gen_839_relaxed__1,1.6,0.8
CrystalLLM-with-sg,formula_Ba2SrMg_gen_1960_relaxed__1_relaxed.cif,-0.00033470243,5.033673833562548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2SrMg_gen_1960_relaxed__1_relaxed.cif,0.025624424,Ba2SrMg_gen_1960_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_BaMgZn2Ni_gen_11874_relaxed__1_relaxed.cif,-0.00037594885,-2.569549203473464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaMgZn2Ni_gen_11874_relaxed__1_relaxed.cif,-0.055588737,BaMgZn2Ni_gen_11874_relaxed__1,4.0,4.147288270665544
CrystalLLM-with-sg,formula_Ca2CdSn_gen_3867_relaxed__1_relaxed.cif,0.00022106618,-1.0486793578516165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2CdSn_gen_3867_relaxed__1_relaxed.cif,-0.5622096,Ca2CdSn_gen_3867_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba3Li3Pb5_gen_7739_relaxed__1_relaxed.cif,-0.0012755021,-0.1249700415723618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Li3Pb5_gen_7739_relaxed__1_relaxed.cif,-0.45091736,Ba3Li3Pb5_gen_7739_relaxed__1,4.8,2.4
CrystalLLM-with-sg,formula_AlAu5_gen_3243_relaxed__1_relaxed.cif,0.0007103011,-0.0076493422853492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlAu5_gen_3243_relaxed__1_relaxed.cif,-0.2442052,AlAu5_gen_3243_relaxed__1,8.0,2.449489742783178
CrystalLLM-with-sg,formula_Au(IBr2)3_gen_11116_relaxed__1_relaxed.cif,0.5141412,-0.6566971850914076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Au(IBr2)3_gen_11116_relaxed__1_relaxed.cif,-0.43296072,Au(IBr2)3_gen_11116_relaxed__1,1.625,0.4841229182759271
CrystalLLM-with-sg,formula_BeZnCo_gen_8413_relaxed__1_relaxed.cif,-0.0017338023,-9.554066625356835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeZnCo_gen_8413_relaxed__1_relaxed.cif,0.39338872,BeZnCo_gen_8413_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Ca2(NiAs)3_gen_8046_relaxed__1_relaxed.cif,-0.0019748658,-2.4319264145000075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2(NiAs)3_gen_8046_relaxed__1_relaxed.cif,-0.81948733,Ca2(NiAs)3_gen_8046_relaxed__1,4.571428571428571,0.9035079029052512
CrystalLLM-with-sg,formula_BaPb3_gen_8807_relaxed__1_relaxed.cif,-0.0026643872,-1.931356203002013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaPb3_gen_8807_relaxed__1_relaxed.cif,-0.5545784,BaPb3_gen_8807_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba3Pr2SmSe6_gen_1050_relaxed__1_relaxed.cif,0.048572995,-2.253663133602596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Pr2SmSe6_gen_1050_relaxed__1_relaxed.cif,-1.5405767,Ba3Pr2SmSe6_gen_1050_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_BaYb4S5_gen_2723_relaxed__1_relaxed.cif,0.00013127923,-4.209348258979677e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaYb4S5_gen_2723_relaxed__1_relaxed.cif,-2.307662,BaYb4S5_gen_2723_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_Ba5Ge5Au6_gen_6591_relaxed__1_relaxed.cif,0.001598712,-0.4050318221203468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Ge5Au6_gen_6591_relaxed__1_relaxed.cif,-0.65683603,Ba5Ge5Au6_gen_6591_relaxed__1,4.0,2.511511956509924
CrystalLLM-with-sg,formula_Ba2Tl5IrPb_gen_4674_relaxed__1_relaxed.cif,0.0007828921,-0.270237014079383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Tl5IrPb_gen_4674_relaxed__1_relaxed.cif,-0.13716343,Ba2Tl5IrPb_gen_4674_relaxed__1,3.5714285714285716,1.8405855323893037
CrystalLLM-with-sg,formula_Ba4Bi2S_gen_5207_relaxed__1_relaxed.cif,-0.0033993945,-3.401003077435228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4Bi2S_gen_5207_relaxed__1_relaxed.cif,-1.0759499,Ba4Bi2S_gen_5207_relaxed__1,7.0,1.5
CrystalLLM-with-sg,formula_BaSr7Ir2_gen_4998_relaxed__1_relaxed.cif,-0.00054848194,-0.0220456574834924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr7Ir2_gen_4998_relaxed__1_relaxed.cif,-0.2074937,BaSr7Ir2_gen_4998_relaxed__1,3.25,2.0052015692526606
CrystalLLM-with-sg,formula_Ba2Ca4MgMnSe8_gen_8896_relaxed__1_relaxed.cif,-9.103492e-05,-0.0766996212154138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Ca4MgMnSe8_gen_8896_relaxed__1_relaxed.cif,-1.1351098,Ba2Ca4MgMnSe8_gen_8896_relaxed__1,3.7,1.5524174696260025
CrystalLLM-with-sg,formula_Al6Pd_gen_5693_relaxed__1_relaxed.cif,0.0003103763,-3.141952102183305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al6Pd_gen_5693_relaxed__1_relaxed.cif,-0.34644353,Al6Pd_gen_5693_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Al2Zn3Ag2_gen_10099_relaxed__1_relaxed.cif,0.0011908263,-0.0244018429466755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Zn3Ag2_gen_10099_relaxed__1_relaxed.cif,-0.010470524,Al2Zn3Ag2_gen_10099_relaxed__1,8.666666666666666,2.748737083745107
CrystalLLM-with-sg,formula_Ba3In6Ge5_gen_11396_relaxed__1_relaxed.cif,0.000109918416,-1.3874765931894788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3In6Ge5_gen_11396_relaxed__1_relaxed.cif,-0.33967584,Ba3In6Ge5_gen_11396_relaxed__1,4.0,2.2188007849009166
CrystalLLM-with-sg,formula_Al3Mo_gen_10685_relaxed__1_relaxed.cif,0.0014979914,-6.498414116660154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Mo_gen_10685_relaxed__1_relaxed.cif,0.6051222,Al3Mo_gen_10685_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_As2Pd8Se_gen_2288_relaxed__1_relaxed.cif,-2.7608126e-05,-3.961444558718759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As2Pd8Se_gen_2288_relaxed__1_relaxed.cif,-0.43700695,As2Pd8Se_gen_2288_relaxed__1,4.888888888888889,0.87488976377909
CrystalLLM-with-sg,formula_Al(FeH)2_gen_2504_relaxed__1_relaxed.cif,-0.0023086965,-2.118737781847183e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al(FeH)2_gen_2504_relaxed__1_relaxed.cif,-0.0015566796,Al(FeH)2_gen_2504_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AlGaHgAu2_gen_2282_relaxed__1_relaxed.cif,0.0003502369,-0.0803736388791773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlGaHgAu2_gen_2282_relaxed__1_relaxed.cif,-0.21020207,AlGaHgAu2_gen_2282_relaxed__1,4.6,1.2806248474865698
CrystalLLM-with-sg,formula_BeZnRh2_gen_1404_relaxed__1_relaxed.cif,-0.0017939582,-1.4776430088774328e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeZnRh2_gen_1404_relaxed__1_relaxed.cif,-0.50098133,BeZnRh2_gen_1404_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ba2Sr3Ca_gen_6572_relaxed__1_relaxed.cif,-0.0022856481,-1.0065447571767345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sr3Ca_gen_6572_relaxed__1_relaxed.cif,0.017005637,Ba2Sr3Ca_gen_6572_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-with-sg,formula_Ba5Ca2_gen_934_relaxed__1_relaxed.cif,-0.0020541698,-0.0304851028462373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Ca2_gen_934_relaxed__1_relaxed.cif,-0.06814957,Ba5Ca2_gen_934_relaxed__1,6.0,1.1547005383792515
CrystalLLM-with-sg,formula_AgIr_gen_1171_relaxed__1_relaxed.cif,-0.00067109615,-1.886057810384602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgIr_gen_1171_relaxed__1_relaxed.cif,0.06398253,AgIr_gen_1171_relaxed__1,8.333333333333334,1.247219128924647
CrystalLLM-with-sg,formula_BaSc(GaPt)2_gen_11489_relaxed__1_relaxed.cif,-0.0013304465,-5.879981496554309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSc(GaPt)2_gen_11489_relaxed__1_relaxed.cif,-0.952572,BaSc(GaPt)2_gen_11489_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ba2PH_gen_5985_relaxed__1_relaxed.cif,0.999612,-0.0215086909332119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2PH_gen_5985_relaxed__1_relaxed.cif,-0.8362893,Ba2PH_gen_5985_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Ba8TlPd3I4_gen_10654_relaxed__1_relaxed.cif,0.9980695,-0.0099164005323482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8TlPd3I4_gen_10654_relaxed__1_relaxed.cif,-1.266542,Ba8TlPd3I4_gen_10654_relaxed__1,2.7333333333333334,1.3888444437333105
CrystalLLM-with-sg,formula_BaLuCuBiIrO7_gen_4745_relaxed__1_relaxed.cif,2.759695e-05,-2.312268181737418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLuCuBiIrO7_gen_4745_relaxed__1_relaxed.cif,-2.487738,BaLuCuBiIrO7_gen_4745_relaxed__1,4.222222222222222,2.199887763691481
CrystalLLM-with-sg,formula_Al3Pd5_gen_477_relaxed__1_relaxed.cif,0.001190126,-0.7936926711793062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Pd5_gen_477_relaxed__1_relaxed.cif,-0.5509528,Al3Pd5_gen_477_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_AgPd_gen_9145_relaxed__1_relaxed.cif,-2.4493784e-05,-1.0184282964671836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgPd_gen_9145_relaxed__1_relaxed.cif,0.03951788,AgPd_gen_9145_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba(Na2P)2_gen_7902_relaxed__1_relaxed.cif,-0.002657026,-7.79904409769998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(Na2P)2_gen_7902_relaxed__1_relaxed.cif,-0.61990607,Ba(Na2P)2_gen_7902_relaxed__1,4.4,2.870540018881465
CrystalLLM-with-sg,formula_BaZn2Au3_gen_7025_relaxed__1_relaxed.cif,-0.0012076385,-5.713232080155365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZn2Au3_gen_7025_relaxed__1_relaxed.cif,-0.5385029,BaZn2Au3_gen_7025_relaxed__1,7.0,5.0
CrystalLLM-with-sg,formula_Ba2InSnO5_gen_11327_relaxed__1_relaxed.cif,0.2701072,-6.7770051669608895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2InSnO5_gen_11327_relaxed__1_relaxed.cif,-1.6083822,Ba2InSnO5_gen_11327_relaxed__1,2.142857142857143,1.2453996981544782
CrystalLLM-with-sg,formula_AlTl2F6_gen_5451_relaxed__1_relaxed.cif,1.0022327,-4.074357040289021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlTl2F6_gen_5451_relaxed__1_relaxed.cif,-2.973301,AlTl2F6_gen_5451_relaxed__1,2.4444444444444446,2.1140330656044943
CrystalLLM-with-sg,formula_Ba2Te5Au3_gen_2604_relaxed__1_relaxed.cif,0.9980501,-0.3525189072539957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Te5Au3_gen_2604_relaxed__1_relaxed.cif,-1.0281565,Ba2Te5Au3_gen_2604_relaxed__1,3.4,2.009975124224178
CrystalLLM-with-sg,formula_Ba3Ca3TeS8_gen_1115_relaxed__1_relaxed.cif,1.0009428,-0.745272645623436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Ca3TeS8_gen_1115_relaxed__1_relaxed.cif,-1.8167269,Ba3Ca3TeS8_gen_1115_relaxed__1,2.5625,1.8016919131749467
CrystalLLM-with-sg,formula_Ba2ZnCd3Au4_gen_6530_relaxed__1_relaxed.cif,-0.00043406337,-0.7701612240183591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2ZnCd3Au4_gen_6530_relaxed__1_relaxed.cif,-0.56684184,Ba2ZnCd3Au4_gen_6530_relaxed__1,3.75,2.0463381929681126
CrystalLLM-with-sg,formula_BaNaBi_gen_883_relaxed__1_relaxed.cif,1.0019506,-3.6144668044665064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNaBi_gen_883_relaxed__1_relaxed.cif,-0.7045671,BaNaBi_gen_883_relaxed__1,6.0,2.160246899469287
CrystalLLM-with-sg,formula_Ba3As5Au2_gen_2140_relaxed__1_relaxed.cif,0.00081707165,-0.0435206731730066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3As5Au2_gen_2140_relaxed__1_relaxed.cif,-0.8185158,Ba3As5Au2_gen_2140_relaxed__1,4.111111111111111,2.6434171674156266
CrystalLLM-with-sg,formula_Ca2Ga6Ir_gen_2299_relaxed__1_relaxed.cif,-0.0006802343,-3.4146087134426026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Ga6Ir_gen_2299_relaxed__1_relaxed.cif,-0.54046136,Ca2Ga6Ir_gen_2299_relaxed__1,6.444444444444445,2.454524670486058
CrystalLLM-with-sg,formula_Al12Ga6Sn_gen_6678_relaxed__1_relaxed.cif,3.2566488e-05,-0.2630371710564325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al12Ga6Sn_gen_6678_relaxed__1_relaxed.cif,-0.028435946,Al12Ga6Sn_gen_6678_relaxed__1,7.357142857142857,1.3420210162897097
CrystalLLM-with-sg,formula_AlIn2AgSe4_gen_1633_relaxed__1_relaxed.cif,1.0001765,-0.1242198923098194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlIn2AgSe4_gen_1633_relaxed__1_relaxed.cif,-0.7643591,AlIn2AgSe4_gen_1633_relaxed__1,2.625,1.4086784586980805
CrystalLLM-with-sg,formula_BaSr2Mg_gen_6465_relaxed__1_relaxed.cif,-0.0031854808,-0.3372287314606832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr2Mg_gen_6465_relaxed__1_relaxed.cif,-0.073350854,BaSr2Mg_gen_6465_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Ba2PdI_gen_3073_relaxed__1_relaxed.cif,0.00014358759,-1.4567012755645703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2PdI_gen_3073_relaxed__1_relaxed.cif,-0.8073753,Ba2PdI_gen_3073_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Be2HgBr8_gen_7370_relaxed__1_relaxed.cif,0.99716353,-0.0957831421926173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2HgBr8_gen_7370_relaxed__1_relaxed.cif,-1.1447332,Be2HgBr8_gen_7370_relaxed__1,1.4545454545454546,0.7820295697311479
CrystalLLM-with-sg,formula_BaZn3Pt_gen_20_relaxed__1_relaxed.cif,-2.077967e-05,-2.2098472728250025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZn3Pt_gen_20_relaxed__1_relaxed.cif,-0.4529285,BaZn3Pt_gen_20_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_AlGe2AsSe5_gen_11208_relaxed__1_relaxed.cif,0.9993473,-0.6388188556869799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlGe2AsSe5_gen_11208_relaxed__1_relaxed.cif,-0.37703335,AlGe2AsSe5_gen_11208_relaxed__1,2.6666666666666665,1.4142135623730951
CrystalLLM-with-sg,formula_Ba11Na6Hg2Au_gen_9633_relaxed__1_relaxed.cif,-0.0017426834,-0.0098530411906114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba11Na6Hg2Au_gen_9633_relaxed__1_relaxed.cif,-0.48299292,Ba11Na6Hg2Au_gen_9633_relaxed__1,3.5,1.5545631755148024
CrystalLLM-with-sg,formula_Ba2Ga2AsAu2_gen_5761_relaxed__1_relaxed.cif,0.0002815947,-1.5280883704325303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Ga2AsAu2_gen_5761_relaxed__1_relaxed.cif,-0.5842332,Ba2Ga2AsAu2_gen_5761_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Ba11Sr3(TlHg)3_gen_8546_relaxed__1_relaxed.cif,-0.0007201433,-0.0014151348410621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba11Sr3(TlHg)3_gen_8546_relaxed__1_relaxed.cif,-1.7659749,Ba11Sr3(TlHg)3_gen_8546_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Ba12NaIn7_gen_2662_relaxed__1_relaxed.cif,-0.00060889125,-0.0178191500924756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba12NaIn7_gen_2662_relaxed__1_relaxed.cif,-0.2732786,Ba12NaIn7_gen_2662_relaxed__1,2.933333333333333,1.691810338726603
CrystalLLM-with-sg,formula_Ba2GaPdO6_gen_10108_relaxed__1_relaxed.cif,0.02749043,-2.706486267740936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2GaPdO6_gen_10108_relaxed__1_relaxed.cif,-0.43326068,Ba2GaPdO6_gen_10108_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_BaPd2PbF8_gen_2832_relaxed__1_relaxed.cif,0.0030057132,-5.595195660017939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaPd2PbF8_gen_2832_relaxed__1_relaxed.cif,-2.605084,BaPd2PbF8_gen_2832_relaxed__1,2.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_Ba12Pt5O2_gen_2128_relaxed__1_relaxed.cif,1.015874,-0.0071860321962786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba12Pt5O2_gen_2128_relaxed__1_relaxed.cif,-1.6101937,Ba12Pt5O2_gen_2128_relaxed__1,2.411764705882353,1.1910856900774462
CrystalLLM-with-sg,formula_BaGa2Rh_gen_11242_relaxed__1_relaxed.cif,-0.0012038499,-1.1892416977949365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaGa2Rh_gen_11242_relaxed__1_relaxed.cif,-0.5495234,BaGa2Rh_gen_11242_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ba8Bi3PI4_gen_11157_relaxed__1_relaxed.cif,-0.0014416724,-2.240690588611958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8Bi3PI4_gen_11157_relaxed__1_relaxed.cif,-0.37300265,Ba8Bi3PI4_gen_11157_relaxed__1,3.5555555555555554,4.219297232455005
CrystalLLM-with-sg,formula_BaZn4_gen_7977_relaxed__1_relaxed.cif,-0.0015809536,-0.198898565675583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZn4_gen_7977_relaxed__1_relaxed.cif,-0.25533992,BaZn4_gen_7977_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_BaPt_gen_10753_relaxed__1_relaxed.cif,-0.00050299615,-3.4061338807485844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaPt_gen_10753_relaxed__1_relaxed.cif,-0.78178334,BaPt_gen_10753_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ag4SbAu11_gen_2389_relaxed__1_relaxed.cif,0.00041669235,-2.1580538972527843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag4SbAu11_gen_2389_relaxed__1_relaxed.cif,-0.04118283,Ag4SbAu11_gen_2389_relaxed__1,4.428571428571429,1.2371791482634837
CrystalLLM-with-sg,formula_BaCoGe_gen_3252_relaxed__1_relaxed.cif,0.0009572655,-0.0416639772266287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCoGe_gen_3252_relaxed__1_relaxed.cif,-0.39545596,BaCoGe_gen_3252_relaxed__1,5.4,1.9595917942265428
CrystalLLM-with-sg,formula_BaSrDySbO6_gen_8895_relaxed__1_relaxed.cif,-0.0022485852,-1.1300694447353803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrDySbO6_gen_8895_relaxed__1_relaxed.cif,-2.1472688,BaSrDySbO6_gen_8895_relaxed__1,2.3333333333333335,1.5456030825826172
CrystalLLM-with-sg,formula_AlCuRh2_gen_5497_relaxed__1_relaxed.cif,-0.00010487437,3.8424633882042666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCuRh2_gen_5497_relaxed__1_relaxed.cif,-0.5537195,AlCuRh2_gen_5497_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba3Sr2Ca2Nd5Pt8_gen_11756_relaxed__1_relaxed.cif,-0.00082377717,-6.104045706732116e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Sr2Ca2Nd5Pt8_gen_11756_relaxed__1_relaxed.cif,-0.7736342,Ba3Sr2Ca2Nd5Pt8_gen_11756_relaxed__1,4.0,1.0
CrystalLLM-with-sg,formula_BaAgAu_gen_8459_relaxed__1_relaxed.cif,-0.00024511665,-3.877887219059685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAgAu_gen_8459_relaxed__1_relaxed.cif,-0.5628587,BaAgAu_gen_8459_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_AgHgAu2_gen_5916_relaxed__1_relaxed.cif,-0.00017672777,-0.5524938243348929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgHgAu2_gen_5916_relaxed__1_relaxed.cif,0.0063203424,AgHgAu2_gen_5916_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_AsPd5Pb2_gen_1763_relaxed__1_relaxed.cif,-0.00033868477,-0.063855839445451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsPd5Pb2_gen_1763_relaxed__1_relaxed.cif,-0.29675236,AsPd5Pb2_gen_1763_relaxed__1,4.428571428571429,2.3211538298959886
CrystalLLM-with-sg,formula_BaHg2Te4O13_gen_11523_relaxed__1_relaxed.cif,0.9982643,-0.4644735917492184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaHg2Te4O13_gen_11523_relaxed__1_relaxed.cif,-1.2833158,BaHg2Te4O13_gen_11523_relaxed__1,1.7647058823529411,1.436065366556906
CrystalLLM-with-sg,formula_Ba2BiAs2_gen_9986_relaxed__1_relaxed.cif,-0.00021318346,-1.2974747201123575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2BiAs2_gen_9986_relaxed__1_relaxed.cif,-0.8715602,Ba2BiAs2_gen_9986_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_BiCl7_gen_11571_relaxed__1_relaxed.cif,1.0019311,-0.3426086735181781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiCl7_gen_11571_relaxed__1_relaxed.cif,-1.0691818,BiCl7_gen_11571_relaxed__1,1.5384615384615385,0.7457969011409736
CrystalLLM-with-sg,formula_Ca(YMg)2_gen_10150_relaxed__1_relaxed.cif,-0.0017439313,-0.778363977141858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(YMg)2_gen_10150_relaxed__1_relaxed.cif,-0.029609993,Ca(YMg)2_gen_10150_relaxed__1,8.0,2.1908902300206643
CrystalLLM-with-sg,formula_BiPtAu3_gen_7882_relaxed__1_relaxed.cif,-6.0349703e-06,-0.304976358138025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiPtAu3_gen_7882_relaxed__1_relaxed.cif,-0.044378832,BiPtAu3_gen_7882_relaxed__1,7.4,1.3564659966250536
CrystalLLM-with-sg,formula_BaAlSn2Se5_gen_530_relaxed__1_relaxed.cif,1.0013111,-0.0389991844415606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAlSn2Se5_gen_530_relaxed__1_relaxed.cif,-1.2015338,BaAlSn2Se5_gen_530_relaxed__1,2.5,1.4577379737113252
CrystalLLM-with-sg,formula_Ba2CdPbO4_gen_492_relaxed__1_relaxed.cif,0.9958918,-4.255562286568483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CdPbO4_gen_492_relaxed__1_relaxed.cif,-2.00317,Ba2CdPbO4_gen_492_relaxed__1,2.5,1.224744871391589
CrystalLLM-with-sg,formula_Ba2Li7Mg4_gen_5989_relaxed__1_relaxed.cif,-0.0012580194,-1.5957236944550857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Li7Mg4_gen_5989_relaxed__1_relaxed.cif,0.010420367,Ba2Li7Mg4_gen_5989_relaxed__1,5.75,0.9682458365518543
CrystalLLM-with-sg,formula_Ba2Li2CaDyCl12_gen_5253_relaxed__1_relaxed.cif,1.0004324,-3.0267109907347325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Li2CaDyCl12_gen_5253_relaxed__1_relaxed.cif,-1.8807267,Ba2Li2CaDyCl12_gen_5253_relaxed__1,2.75,2.9895651857753496
CrystalLLM-with-sg,formula_B2Rh3_gen_6148_relaxed__1_relaxed.cif,-0.00046702474,-1.0184050920216772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_B2Rh3_gen_6148_relaxed__1_relaxed.cif,-0.027032316,B2Rh3_gen_6148_relaxed__1,4.5,2.179449471770337
CrystalLLM-with-sg,formula_Ba(Ag2Ge)2_gen_10082_relaxed__1_relaxed.cif,0.00038714707,-2.316333826471046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(Ag2Ge)2_gen_10082_relaxed__1_relaxed.cif,-0.30167675,Ba(Ag2Ge)2_gen_10082_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_Bi12Pt5_gen_951_relaxed__1_relaxed.cif,-0.0001723282,-5.456586045693834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi12Pt5_gen_951_relaxed__1_relaxed.cif,-0.26143038,Bi12Pt5_gen_951_relaxed__1,4.625,1.9324531042175384
CrystalLLM-with-sg,formula_Ba2Sr_gen_6289_relaxed__1_relaxed.cif,-0.0017535314,-8.67891001710424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sr_gen_6289_relaxed__1_relaxed.cif,-0.06344829,Ba2Sr_gen_6289_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_AlCdAu2_gen_4579_relaxed__1_relaxed.cif,-0.0004299283,-0.0290400917395591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCdAu2_gen_4579_relaxed__1_relaxed.cif,-0.25233006,AlCdAu2_gen_4579_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_BaMgF6_gen_789_relaxed__1_relaxed.cif,0.9991119,-4.745326835959041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaMgF6_gen_789_relaxed__1_relaxed.cif,-2.9675667,BaMgF6_gen_789_relaxed__1,4.0,3.0550504633038935
CrystalLLM-with-sg,formula_Ba2HgHPd_gen_5420_relaxed__1_relaxed.cif,-0.0013738498,-12.720780700322786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2HgHPd_gen_5420_relaxed__1_relaxed.cif,-0.48195353,Ba2HgHPd_gen_5420_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_Ca2CeYS4_gen_2362_relaxed__1_relaxed.cif,-0.002358295,-1.6083947256558104e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2CeYS4_gen_2362_relaxed__1_relaxed.cif,-2.3126512,Ca2CeYS4_gen_2362_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba2CaLaTe3O11_gen_2228_relaxed__1_relaxed.cif,0.99903405,-4.048765506663307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CaLaTe3O11_gen_2228_relaxed__1_relaxed.cif,-2.3865259,Ba2CaLaTe3O11_gen_2228_relaxed__1,2.1578947368421053,1.5981291000725235
CrystalLLM-with-sg,formula_AgSe_gen_4476_relaxed__1_relaxed.cif,-0.0021627657,-1.6286265752988611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSe_gen_4476_relaxed__1_relaxed.cif,-0.18489224,AgSe_gen_4476_relaxed__1,2.5,0.5
CrystalLLM-with-sg,formula_BeFe6Rh13_gen_1446_relaxed__1_relaxed.cif,-0.0005122721,-0.0525144867445768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeFe6Rh13_gen_1446_relaxed__1_relaxed.cif,-0.10839258,BeFe6Rh13_gen_1446_relaxed__1,5.7368421052631575,3.595934916323942
CrystalLLM-with-sg,formula_Ba3Ag_gen_6869_relaxed__1_relaxed.cif,-0.00025676563,-1.111966298350336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Ag_gen_6869_relaxed__1_relaxed.cif,-0.27637824,Ba3Ag_gen_6869_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba2Tl6Ga_gen_1783_relaxed__1_relaxed.cif,-0.0019168407,-1.1716046306702246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Tl6Ga_gen_1783_relaxed__1_relaxed.cif,-0.32350922,Ba2Tl6Ga_gen_1783_relaxed__1,4.0,2.5071326821120348
CrystalLLM-with-sg,formula_Bi5Ir4Se3_gen_11975_relaxed__1_relaxed.cif,0.0532287,-0.3288327802282472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi5Ir4Se3_gen_11975_relaxed__1_relaxed.cif,-0.610075,Bi5Ir4Se3_gen_11975_relaxed__1,2.75,1.3919410907075054
CrystalLLM-with-sg,formula_Bi15Au2_gen_185_relaxed__1_relaxed.cif,-0.00044843554,-0.0219483262849287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi15Au2_gen_185_relaxed__1_relaxed.cif,-0.07536896,Bi15Au2_gen_185_relaxed__1,5.5,1.6072751268321592
CrystalLLM-with-sg,formula_AsPtPb_gen_8740_relaxed__1_relaxed.cif,0.00024636835,-1.603412731041312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsPtPb_gen_8740_relaxed__1_relaxed.cif,-0.36893892,AsPtPb_gen_8740_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_BaHo2ZnS5_gen_9882_relaxed__1_relaxed.cif,1.0008931,-4.155534321610123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaHo2ZnS5_gen_9882_relaxed__1_relaxed.cif,-1.2634509,BaHo2ZnS5_gen_9882_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_BaBiSb2S_gen_11878_relaxed__1_relaxed.cif,0.0006658323,-1.345718830546527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaBiSb2S_gen_11878_relaxed__1_relaxed.cif,-0.33802152,BaBiSb2S_gen_11878_relaxed__1,2.5,0.5
CrystalLLM-with-sg,formula_Ag2H3Pd7_gen_2117_relaxed__1_relaxed.cif,0.000868693,-0.0277124896380782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2H3Pd7_gen_2117_relaxed__1_relaxed.cif,-0.14012748,Ag2H3Pd7_gen_2117_relaxed__1,2.625,0.6959705453537527
CrystalLLM-with-sg,formula_AlFe2_gen_1224_relaxed__1_relaxed.cif,-0.00048737228,-3.980313125451083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlFe2_gen_1224_relaxed__1_relaxed.cif,-0.1339713,AlFe2_gen_1224_relaxed__1,10.333333333333334,1.1055415967851332
CrystalLLM-with-sg,formula_AgSnSbPd_gen_8997_relaxed__1_relaxed.cif,-2.9534101e-05,-0.5587565058279971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSnSbPd_gen_8997_relaxed__1_relaxed.cif,-0.25934672,AgSnSbPd_gen_8997_relaxed__1,4.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ba3Au_gen_9241_relaxed__1_relaxed.cif,-0.0005762726,-0.0168831820514073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Au_gen_9241_relaxed__1_relaxed.cif,-0.42909983,Ba3Au_gen_9241_relaxed__1,3.5,2.29128784747792
CrystalLLM-with-sg,formula_BaSr(RuN3)2_gen_1403_relaxed__1_relaxed.cif,-0.00013196468,-0.044084111608213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr(RuN3)2_gen_1403_relaxed__1_relaxed.cif,-0.4562135,BaSr(RuN3)2_gen_1403_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ag2PdPtCl8_gen_2071_relaxed__1_relaxed.cif,0.9999354,-1.414795611526112e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2PdPtCl8_gen_2071_relaxed__1_relaxed.cif,-0.7948383,Ag2PdPtCl8_gen_2071_relaxed__1,2.3333333333333335,0.9428090415820632
CrystalLLM-with-sg,formula_Ca2As_gen_10195_relaxed__1_relaxed.cif,0.996565,-1.0350863634207864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2As_gen_10195_relaxed__1_relaxed.cif,-1.0406505,Ca2As_gen_10195_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ag3Hg5F10_gen_3868_relaxed__1_relaxed.cif,0.06693252,-0.5189583184725869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3Hg5F10_gen_3868_relaxed__1_relaxed.cif,-1.4138708,Ag3Hg5F10_gen_3868_relaxed__1,3.0,1.2018504251546631
CrystalLLM-with-sg,formula_Ba8P3HCl4_gen_765_relaxed__1_relaxed.cif,1.0009494,-9.13298387941546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8P3HCl4_gen_765_relaxed__1_relaxed.cif,-0.7790085,Ba8P3HCl4_gen_765_relaxed__1,3.3333333333333335,3.3993463423951895
CrystalLLM-with-sg,formula_Ba3Pt2_gen_4849_relaxed__1_relaxed.cif,2.1882355e-05,-0.4903240447527709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Pt2_gen_4849_relaxed__1_relaxed.cif,-0.6721269,Ba3Pt2_gen_4849_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Be2Co3Os5_gen_9781_relaxed__1_relaxed.cif,-0.0015972853,-0.1448148028225036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2Co3Os5_gen_9781_relaxed__1_relaxed.cif,-0.059076637,Be2Co3Os5_gen_9781_relaxed__1,4.7272727272727275,1.8136306675690912
CrystalLLM-with-sg,formula_BaLa3(HN2)2_gen_3665_relaxed__1_relaxed.cif,0.99985707,-3.3345208808699085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLa3(HN2)2_gen_3665_relaxed__1_relaxed.cif,-0.72780585,BaLa3(HN2)2_gen_3665_relaxed__1,2.6666666666666665,2.160246899469287
CrystalLLM-with-sg,formula_Ag2Pd2F11_gen_9297_relaxed__1_relaxed.cif,-0.0017166026,-0.1342241450758881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2Pd2F11_gen_9297_relaxed__1_relaxed.cif,-1.4555826,Ag2Pd2F11_gen_9297_relaxed__1,2.1666666666666665,1.2133516482134197
CrystalLLM-with-sg,formula_Al3Ga(S3Br)2_gen_7049_relaxed__1_relaxed.cif,0.99963427,-1.8184948641885383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Ga(S3Br)2_gen_7049_relaxed__1_relaxed.cif,-1.2384535,Al3Ga(S3Br)2_gen_7049_relaxed__1,2.727272727272727,1.052348809344566
CrystalLLM-with-sg,formula_BaCO3_gen_7132_relaxed__1_relaxed.cif,0.99872494,-0.3371603946809447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCO3_gen_7132_relaxed__1_relaxed.cif,-2.6432834,BaCO3_gen_7132_relaxed__1,3.0,3.0983866769659336
CrystalLLM-with-sg,formula_Ba5(Sn4Pd)3_gen_2918_relaxed__1_relaxed.cif,0.0012099147,-0.5656486275869119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5(Sn4Pd)3_gen_2918_relaxed__1_relaxed.cif,-0.725569,Ba5(Sn4Pd)3_gen_2918_relaxed__1,1.75,0.9013878188659973
CrystalLLM-with-sg,formula_Ba3CdAs5_gen_3806_relaxed__1_relaxed.cif,0.997764,-0.0151989704177769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3CdAs5_gen_3806_relaxed__1_relaxed.cif,-0.74749684,Ba3CdAs5_gen_3806_relaxed__1,3.0,1.3743685418725535
CrystalLLM-with-sg,formula_Ba6HgAs2Br3_gen_3132_relaxed__1_relaxed.cif,0.9974576,-1.9485526517141525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6HgAs2Br3_gen_3132_relaxed__1_relaxed.cif,-1.4876367,Ba6HgAs2Br3_gen_3132_relaxed__1,3.5555555555555554,1.9499920860871383
CrystalLLM-with-sg,formula_Ba3InGe_gen_4809_relaxed__1_relaxed.cif,0.00020682439,-7.764454898099124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3InGe_gen_4809_relaxed__1_relaxed.cif,-0.4133972,Ba3InGe_gen_4809_relaxed__1,3.0,1.8973665961010275
CrystalLLM-with-sg,formula_Bi2F9_gen_10823_relaxed__1_relaxed.cif,1.0005931,-3.835116970931021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi2F9_gen_10823_relaxed__1_relaxed.cif,-2.4176512,Bi2F9_gen_10823_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Au2Br3Cl5_gen_3747_relaxed__1_relaxed.cif,0.9999335,-2.7743135225447526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Au2Br3Cl5_gen_3747_relaxed__1_relaxed.cif,-0.48198363,Au2Br3Cl5_gen_3747_relaxed__1,2.25,1.1989578808281798
CrystalLLM-with-sg,formula_Ba2CaTbSe4_gen_10353_relaxed__1_relaxed.cif,0.99981713,-1.048837315884059e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CaTbSe4_gen_10353_relaxed__1_relaxed.cif,-2.125685,Ba2CaTbSe4_gen_10353_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-with-sg,formula_Bi3(Pd2Pt)2_gen_8324_relaxed__1_relaxed.cif,-0.00068264455,-0.5327456311962048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi3(Pd2Pt)2_gen_8324_relaxed__1_relaxed.cif,-0.27874506,Bi3(Pd2Pt)2_gen_8324_relaxed__1,5.615384615384615,2.704368589422607
CrystalLLM-with-sg,formula_Ba2HPt_gen_11046_relaxed__1_relaxed.cif,0.00033143535,-1.161543088057881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2HPt_gen_11046_relaxed__1_relaxed.cif,-0.660499,Ba2HPt_gen_11046_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Ba2LiAl3Ga4_gen_6224_relaxed__1_relaxed.cif,-0.0012921728,-2.608408650586655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiAl3Ga4_gen_6224_relaxed__1_relaxed.cif,-0.24241273,Ba2LiAl3Ga4_gen_6224_relaxed__1,4.6,3.3823069050575527
CrystalLLM-with-sg,formula_BaCd2In_gen_6417_relaxed__1_relaxed.cif,-0.0020260662,2.6627770733733355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCd2In_gen_6417_relaxed__1_relaxed.cif,-0.35137486,BaCd2In_gen_6417_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_BaHg2Pd_gen_5724_relaxed__1_relaxed.cif,-0.00040129572,-0.021559850644999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaHg2Pd_gen_5724_relaxed__1_relaxed.cif,-0.5785554,BaHg2Pd_gen_5724_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_AgTeO4_gen_1102_relaxed__1_relaxed.cif,1.0022892,-0.4017924638182358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgTeO4_gen_1102_relaxed__1_relaxed.cif,-0.8812634,AgTeO4_gen_1102_relaxed__1,1.8,0.9797958971132714
CrystalLLM-with-sg,formula_Ba2CaMg_gen_451_relaxed__1_relaxed.cif,-0.0012627915,-0.3042336698706443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CaMg_gen_451_relaxed__1_relaxed.cif,-0.1263726,Ba2CaMg_gen_451_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Al2Cr_gen_3944_relaxed__1_relaxed.cif,-0.000974264,-2.3857276004788224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Cr_gen_3944_relaxed__1_relaxed.cif,0.011264771,Al2Cr_gen_3944_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-with-sg,formula_Ba4NdNi3O10_gen_7706_relaxed__1_relaxed.cif,0.0012162514,-0.5064527342493479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4NdNi3O10_gen_7706_relaxed__1_relaxed.cif,-1.7435786,Ba4NdNi3O10_gen_7706_relaxed__1,2.5555555555555554,1.3425606637327303
CrystalLLM-with-sg,formula_Ba3NaPt_gen_1600_relaxed__1_relaxed.cif,-0.003209006,-3.864406318757802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3NaPt_gen_1600_relaxed__1_relaxed.cif,-0.36534345,Ba3NaPt_gen_1600_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Be2GaPd2_gen_2086_relaxed__1_relaxed.cif,6.234646e-05,-2.396962821254906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2GaPd2_gen_2086_relaxed__1_relaxed.cif,-0.48159963,Be2GaPd2_gen_2086_relaxed__1,6.8,1.469693845669907
CrystalLLM-with-sg,formula_Bi2AuBr_gen_3886_relaxed__1_relaxed.cif,-0.0013982356,-1.5533653031447487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi2AuBr_gen_3886_relaxed__1_relaxed.cif,0.46902612,Bi2AuBr_gen_3886_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaSr2Ag_gen_7812_relaxed__1_relaxed.cif,-0.00096989796,-0.6132609494928665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr2Ag_gen_7812_relaxed__1_relaxed.cif,-0.1641509,BaSr2Ag_gen_7812_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_Ba5Sr_gen_11413_relaxed__1_relaxed.cif,-0.0018667579,-0.1911306949509553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Sr_gen_11413_relaxed__1_relaxed.cif,-0.052384824,Ba5Sr_gen_11413_relaxed__1,9.2,0.7483314773547882
CrystalLLM-with-sg,formula_Ba4SrAu_gen_1326_relaxed__1_relaxed.cif,-0.0004608296,2.095387438029831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4SrAu_gen_1326_relaxed__1_relaxed.cif,-0.30696106,Ba4SrAu_gen_1326_relaxed__1,3.6666666666666665,3.299831645537222
CrystalLLM-with-sg,formula_BaCe2BeN5_gen_2142_relaxed__1_relaxed.cif,0.9984684,-2.471093224621383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCe2BeN5_gen_2142_relaxed__1_relaxed.cif,-1.1987157,BaCe2BeN5_gen_2142_relaxed__1,1.9,0.9433981132056604
CrystalLLM-with-sg,formula_BaLiIn13Sn5_gen_3749_relaxed__1_relaxed.cif,0.00044514984,-0.0248565277720778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiIn13Sn5_gen_3749_relaxed__1_relaxed.cif,-0.22936884,BaLiIn13Sn5_gen_3749_relaxed__1,6.076923076923077,2.5858055867648635
CrystalLLM-with-sg,formula_Ba2InGaPd6_gen_10344_relaxed__1_relaxed.cif,-0.0007946417,-1.3698374641245916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2InGaPd6_gen_10344_relaxed__1_relaxed.cif,-0.5733485,Ba2InGaPd6_gen_10344_relaxed__1,5.75,1.7853571071357126
CrystalLLM-with-sg,formula_AlIn2Ag(BiS4)2_gen_7931_relaxed__1_relaxed.cif,0.99876285,-0.7201618424030606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlIn2Ag(BiS4)2_gen_7931_relaxed__1_relaxed.cif,-0.7549399,AlIn2Ag(BiS4)2_gen_7931_relaxed__1,2.5,1.3601470508735443
CrystalLLM-with-sg,formula_BaSn3Hg_gen_9412_relaxed__1_relaxed.cif,-0.0007731244,-1.461399200119527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSn3Hg_gen_9412_relaxed__1_relaxed.cif,-0.3841352,BaSn3Hg_gen_9412_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_BaTmMnSe6_gen_10310_relaxed__1_relaxed.cif,1.0014143,-0.2139246745876138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTmMnSe6_gen_10310_relaxed__1_relaxed.cif,-1.556934,BaTmMnSe6_gen_10310_relaxed__1,2.933333333333333,2.1746008573733455
CrystalLLM-with-sg,formula_BaAuC2O7_gen_10717_relaxed__1_relaxed.cif,0.015162952,-0.4024130719204037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAuC2O7_gen_10717_relaxed__1_relaxed.cif,-1.5596865,BaAuC2O7_gen_10717_relaxed__1,2.0,1.7056057308448835
CrystalLLM-with-sg,formula_Ba3TaO6_gen_5443_relaxed__1_relaxed.cif,0.99897957,-7.913706999604183e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3TaO6_gen_5443_relaxed__1_relaxed.cif,-3.1037216,Ba3TaO6_gen_5443_relaxed__1,3.0,2.449489742783178
CrystalLLM-with-sg,formula_BaLiAsO4_gen_11211_relaxed__1_relaxed.cif,0.9988171,-0.4009495009148223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiAsO4_gen_11211_relaxed__1_relaxed.cif,-1.9688946,BaLiAsO4_gen_11211_relaxed__1,2.142857142857143,1.551825784457174
CrystalLLM-with-sg,formula_Ba3YSO3_gen_3215_relaxed__1_relaxed.cif,0.004474666,-0.6577853699968462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3YSO3_gen_3215_relaxed__1_relaxed.cif,-2.9283855,Ba3YSO3_gen_3215_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ba2NaIn3Sn4_gen_11023_relaxed__1_relaxed.cif,-0.00016714633,-1.2890052103996934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2NaIn3Sn4_gen_11023_relaxed__1_relaxed.cif,-0.33935374,Ba2NaIn3Sn4_gen_11023_relaxed__1,5.6,2.576819745345025
CrystalLLM-with-sg,formula_Ba(Ca2Pd)3_gen_3773_relaxed__1_relaxed.cif,-0.0009222999,-0.1010212990789524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(Ca2Pd)3_gen_3773_relaxed__1_relaxed.cif,-0.6542051,Ba(Ca2Pd)3_gen_3773_relaxed__1,3.5555555555555554,1.5355861067872503
CrystalLLM-with-sg,formula_BaHg_gen_4065_relaxed__1_relaxed.cif,-0.0012994483,-8.314767501720383e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaHg_gen_4065_relaxed__1_relaxed.cif,-0.50322545,BaHg_gen_4065_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_BaSr2Cd_gen_5247_relaxed__1_relaxed.cif,-0.001834318,-1.1381175075455443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr2Cd_gen_5247_relaxed__1_relaxed.cif,-0.18436867,BaSr2Cd_gen_5247_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Ba3Ca_gen_7612_relaxed__1_relaxed.cif,-0.0023309886,-0.6113977303251128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Ca_gen_7612_relaxed__1_relaxed.cif,0.026270121,Ba3Ca_gen_7612_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ba2AgPdN_gen_10858_relaxed__1_relaxed.cif,-0.00011214614,-1.513227785185869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2AgPdN_gen_10858_relaxed__1_relaxed.cif,-0.011009693,Ba2AgPdN_gen_10858_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_Ba2LiMgZn_gen_5708_relaxed__1_relaxed.cif,-0.0015942752,-4.073041110411021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiMgZn_gen_5708_relaxed__1_relaxed.cif,-0.043020546,Ba2LiMgZn_gen_5708_relaxed__1,3.6,3.2
CrystalLLM-with-sg,formula_Ba12Sb6AsH_gen_10032_relaxed__1_relaxed.cif,0.9977617,-0.3760964693516341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba12Sb6AsH_gen_10032_relaxed__1_relaxed.cif,-0.6048994,Ba12Sb6AsH_gen_10032_relaxed__1,2.5555555555555554,2.832788618662658
CrystalLLM-with-sg,formula_BeNi3_gen_5071_relaxed__1_relaxed.cif,-0.0005142018,-8.182931454272707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeNi3_gen_5071_relaxed__1_relaxed.cif,0.70564115,BeNi3_gen_5071_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Ba3Bi5(PdPt)6_gen_3436_relaxed__1_relaxed.cif,-0.0016016327,-0.0191810282453194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Bi5(PdPt)6_gen_3436_relaxed__1_relaxed.cif,-0.62214965,Ba3Bi5(PdPt)6_gen_3436_relaxed__1,5.357142857142857,1.7569105537498348
CrystalLLM-with-sg,formula_Ba2Pr2AgTe7_gen_2076_relaxed__1_relaxed.cif,0.99951005,-0.9280839881051064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Pr2AgTe7_gen_2076_relaxed__1_relaxed.cif,-1.232469,Ba2Pr2AgTe7_gen_2076_relaxed__1,3.7142857142857144,2.602981022612657
CrystalLLM-with-sg,formula_Al3Ag7_gen_7238_relaxed__1_relaxed.cif,0.00019540638,-7.522639198121173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Ag7_gen_7238_relaxed__1_relaxed.cif,-0.034252807,Al3Ag7_gen_7238_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba(TlS)3_gen_3518_relaxed__1_relaxed.cif,1.0015404,-0.0665076514028975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(TlS)3_gen_3518_relaxed__1_relaxed.cif,-0.9643887,Ba(TlS)3_gen_3518_relaxed__1,3.4285714285714284,1.0497813183356477
CrystalLLM-with-sg,formula_AlVCu_gen_5245_relaxed__1_relaxed.cif,0.00010121614,-0.0601202541772645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlVCu_gen_5245_relaxed__1_relaxed.cif,-0.15452893,AlVCu_gen_5245_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca(SmPt)2_gen_11341_relaxed__1_relaxed.cif,-0.001419887,6.688531966458991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(SmPt)2_gen_11341_relaxed__1_relaxed.cif,-0.97995234,Ca(SmPt)2_gen_11341_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Ba3BiTeSe_gen_8143_relaxed__1_relaxed.cif,0.9994172,-4.0972146568782735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3BiTeSe_gen_8143_relaxed__1_relaxed.cif,-1.6405135,Ba3BiTeSe_gen_8143_relaxed__1,3.0,1.9148542155126762
CrystalLLM-with-sg,formula_Ba(AsPd)2_gen_2118_relaxed__1_relaxed.cif,-0.00073163956,1.0658081523304478e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(AsPd)2_gen_2118_relaxed__1_relaxed.cif,-0.58801925,Ba(AsPd)2_gen_2118_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AlNi_gen_1021_relaxed__1_relaxed.cif,0.00072845444,-1.4265482734979134e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlNi_gen_1021_relaxed__1_relaxed.cif,-0.66438043,AlNi_gen_1021_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba(ZnSn)2_gen_4154_relaxed__1_relaxed.cif,-0.0006314926,-1.346028261203514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(ZnSn)2_gen_4154_relaxed__1_relaxed.cif,-0.32100457,Ba(ZnSn)2_gen_4154_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_BiH4Rh_gen_11239_relaxed__1_relaxed.cif,-0.0015765503,-0.7082904506619084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiH4Rh_gen_11239_relaxed__1_relaxed.cif,-0.051897272,BiH4Rh_gen_11239_relaxed__1,1.6666666666666667,0.816496580927726
CrystalLLM-with-sg,formula_AsH(ClF3)2_gen_9829_relaxed__1_relaxed.cif,1.0015701,-1.3133089688633408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsH(ClF3)2_gen_9829_relaxed__1_relaxed.cif,-1.7299993,AsH(ClF3)2_gen_9829_relaxed__1,1.3,0.6403124237432849
CrystalLLM-with-sg,formula_BaTaS3_gen_611_relaxed__1_relaxed.cif,0.0021694899,6.991296397587564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTaS3_gen_611_relaxed__1_relaxed.cif,-1.8479346,BaTaS3_gen_611_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_AgHg3_gen_7908_relaxed__1_relaxed.cif,-0.0004689768,-0.5553580624836973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgHg3_gen_7908_relaxed__1_relaxed.cif,0.0720146,AgHg3_gen_7908_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_BaLi(EuI4)2_gen_5755_relaxed__1_relaxed.cif,0.9973358,-2.6170714303408253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi(EuI4)2_gen_5755_relaxed__1_relaxed.cif,-1.7652433,BaLi(EuI4)2_gen_5755_relaxed__1,3.6666666666666665,1.8408935028645437
CrystalLLM-with-sg,formula_BaNa(LiAs)2_gen_8765_relaxed__1_relaxed.cif,0.9957324,-1.2167616357399433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNa(LiAs)2_gen_8765_relaxed__1_relaxed.cif,-0.82325375,BaNa(LiAs)2_gen_8765_relaxed__1,8.0,3.7859388972001824
CrystalLLM-with-sg,formula_BeCuCl3_gen_897_relaxed__1_relaxed.cif,0.99801934,-13.515382476401127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeCuCl3_gen_897_relaxed__1_relaxed.cif,-1.1673895,BeCuCl3_gen_897_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_BeNiSnF6_gen_5083_relaxed__1_relaxed.cif,0.9975295,-0.3616752782350327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeNiSnF6_gen_5083_relaxed__1_relaxed.cif,-2.2642927,BeNiSnF6_gen_5083_relaxed__1,2.0,1.0540925533894598
CrystalLLM-with-sg,formula_Be2Nb3Zn4Ru11_gen_8674_relaxed__1_relaxed.cif,0.00030235946,-0.7976918804946243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2Nb3Zn4Ru11_gen_8674_relaxed__1_relaxed.cif,-0.19309919,Be2Nb3Zn4Ru11_gen_8674_relaxed__1,4.75,2.6180463454008347
CrystalLLM-with-sg,formula_BaBi_gen_7922_relaxed__1_relaxed.cif,-0.0007023141,-1.8305116251589413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaBi_gen_7922_relaxed__1_relaxed.cif,-0.8823607,BaBi_gen_7922_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_BaSb2Pb3_gen_2253_relaxed__1_relaxed.cif,-0.0012357831,-1.3005648046329112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSb2Pb3_gen_2253_relaxed__1_relaxed.cif,-0.22860987,BaSb2Pb3_gen_2253_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_BaHg2PSe4_gen_8005_relaxed__1_relaxed.cif,0.999274,-1.6722984687516778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaHg2PSe4_gen_8005_relaxed__1_relaxed.cif,-0.80922127,BaHg2PSe4_gen_8005_relaxed__1,2.125,1.0532687216470449
CrystalLLM-with-sg,formula_Ba2LiIn3Sn4_gen_6279_relaxed__1_relaxed.cif,0.0015151463,-0.9162161306334208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiIn3Sn4_gen_6279_relaxed__1_relaxed.cif,-0.39189082,Ba2LiIn3Sn4_gen_6279_relaxed__1,5.2727272727272725,1.4826824027545538
CrystalLLM-with-sg,formula_BaTlAgCl4_gen_11516_relaxed__1_relaxed.cif,1.0005178,-0.3621657464791366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTlAgCl4_gen_11516_relaxed__1_relaxed.cif,-1.8681291,BaTlAgCl4_gen_11516_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Ba8P3PtI4_gen_3904_relaxed__1_relaxed.cif,0.0012845285,-0.9675980169314607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8P3PtI4_gen_3904_relaxed__1_relaxed.cif,-0.7996652,Ba8P3PtI4_gen_3904_relaxed__1,3.6666666666666665,3.0368111930480994
CrystalLLM-with-sg,formula_AsH2AuSe4_gen_7155_relaxed__1_relaxed.cif,0.9971293,-0.1274609005147559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsH2AuSe4_gen_7155_relaxed__1_relaxed.cif,-0.23203759,AsH2AuSe4_gen_7155_relaxed__1,1.2857142857142858,0.45175395145262565
CrystalLLM-with-sg,formula_Al4SiPd_gen_3378_relaxed__1_relaxed.cif,0.00026330352,-4.973639404211026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al4SiPd_gen_3378_relaxed__1_relaxed.cif,-0.15852216,Al4SiPd_gen_3378_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Ba2In6Hg3Bi_gen_4299_relaxed__1_relaxed.cif,-0.0005503446,-0.2191029095611688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2In6Hg3Bi_gen_4299_relaxed__1_relaxed.cif,-0.28327322,Ba2In6Hg3Bi_gen_4299_relaxed__1,4.714285714285714,1.5779087167410373
CrystalLLM-with-sg,formula_BaPr5TeSe5_gen_7573_relaxed__1_relaxed.cif,0.99909496,-0.04328877643619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaPr5TeSe5_gen_7573_relaxed__1_relaxed.cif,-2.0005214,BaPr5TeSe5_gen_7573_relaxed__1,4.6,1.0198039027185568
CrystalLLM-with-sg,formula_Al7Os3_gen_1191_relaxed__1_relaxed.cif,-0.00017957017,-0.7196458321269164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al7Os3_gen_1191_relaxed__1_relaxed.cif,-0.4034838,Al7Os3_gen_1191_relaxed__1,6.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_As4Rh7_gen_8055_relaxed__1_relaxed.cif,-0.0015303604,-0.0846138437438224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As4Rh7_gen_8055_relaxed__1_relaxed.cif,-0.4308228,As4Rh7_gen_8055_relaxed__1,4.5,1.118033988749895
CrystalLLM-with-sg,formula_BaSr3Pd_gen_10537_relaxed__1_relaxed.cif,-0.0002534911,-1.0820803761545545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr3Pd_gen_10537_relaxed__1_relaxed.cif,-0.36664903,BaSr3Pd_gen_10537_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_BePbO2_gen_1781_relaxed__1_relaxed.cif,0.9996904,-5.080840515411079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BePbO2_gen_1781_relaxed__1_relaxed.cif,-1.7495213,BePbO2_gen_1781_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Ba(PRu)2_gen_812_relaxed__1_relaxed.cif,-0.0005023591,-2.189825579761304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(PRu)2_gen_812_relaxed__1_relaxed.cif,1.1301917,Ba(PRu)2_gen_812_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba7Tl(HAu)2_gen_9611_relaxed__1_relaxed.cif,-0.00058254227,-0.0534734042348945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba7Tl(HAu)2_gen_9611_relaxed__1_relaxed.cif,-0.5284688,Ba7Tl(HAu)2_gen_9611_relaxed__1,2.4166666666666665,1.4409680388158819
CrystalLLM-with-sg,formula_BaZn6Pd_gen_1475_relaxed__1_relaxed.cif,-0.00033205003,-1.22696132333989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZn6Pd_gen_1475_relaxed__1_relaxed.cif,-0.5144782,BaZn6Pd_gen_1475_relaxed__1,5.25,1.299038105676658
CrystalLLM-with-sg,formula_Ag3PO4_gen_10666_relaxed__1_relaxed.cif,0.999192,-0.2317672579938305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3PO4_gen_10666_relaxed__1_relaxed.cif,-1.1365201,Ag3PO4_gen_10666_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_BaZnPd_gen_5396_relaxed__1_relaxed.cif,-0.00143902,-0.026096997256381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZnPd_gen_5396_relaxed__1_relaxed.cif,-0.5407698,BaZnPd_gen_5396_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_BaOs2(RhO5)2_gen_1113_relaxed__1_relaxed.cif,-0.0025565736,-0.1120996338840297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaOs2(RhO5)2_gen_1113_relaxed__1_relaxed.cif,-1.4734204,BaOs2(RhO5)2_gen_1113_relaxed__1,2.2,1.2220201853215573
CrystalLLM-with-sg,formula_AgSn_gen_8774_relaxed__1_relaxed.cif,0.0008021109,-0.8892870871792699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSn_gen_8774_relaxed__1_relaxed.cif,0.028713733,AgSn_gen_8774_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Al3Cu2Pd3_gen_7964_relaxed__1_relaxed.cif,0.00047516078,-0.0191597475482699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Cu2Pd3_gen_7964_relaxed__1_relaxed.cif,-0.6763028,Al3Cu2Pd3_gen_7964_relaxed__1,10.25,1.5612494995995996
CrystalLLM-with-sg,formula_Ba2Rh_gen_5722_relaxed__1_relaxed.cif,-0.001007393,-1.2070284269106846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Rh_gen_5722_relaxed__1_relaxed.cif,-0.014156669,Ba2Rh_gen_5722_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_AlN_gen_713_relaxed__1_relaxed.cif,1.0003501,-6.56601647842892e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlN_gen_713_relaxed__1_relaxed.cif,-1.3742888,AlN_gen_713_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaLaMgHg_gen_3206_relaxed__1_relaxed.cif,-0.0013494678,-0.4875229342349095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLaMgHg_gen_3206_relaxed__1_relaxed.cif,-0.42789122,BaLaMgHg_gen_3206_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba9Ga8H_gen_2374_relaxed__1_relaxed.cif,-0.001189705,-0.017153997037059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba9Ga8H_gen_2374_relaxed__1_relaxed.cif,-0.50273585,Ba9Ga8H_gen_2374_relaxed__1,1.65,0.852936105461599
CrystalLLM-with-sg,formula_Ca2(AsS)3_gen_9686_relaxed__1_relaxed.cif,0.9996884,-0.1928592679291697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2(AsS)3_gen_9686_relaxed__1_relaxed.cif,-1.2315904,Ca2(AsS)3_gen_9686_relaxed__1,2.625,1.996089927833914
CrystalLLM-with-sg,formula_AlGe(Sb2O5)2_gen_11709_relaxed__1_relaxed.cif,1.0015907,-4.4626385445396375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlGe(Sb2O5)2_gen_11709_relaxed__1_relaxed.cif,-1.9861422,AlGe(Sb2O5)2_gen_11709_relaxed__1,2.5555555555555554,1.34256066373273
CrystalLLM-with-sg,formula_AgHg4_gen_3860_relaxed__1_relaxed.cif,0.0004702881,-5.3484767640565127e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgHg4_gen_3860_relaxed__1_relaxed.cif,0.015412003,AgHg4_gen_3860_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Ba(GaNi)2_gen_8130_relaxed__1_relaxed.cif,-0.0009911954,-2.7724156757277885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(GaNi)2_gen_8130_relaxed__1_relaxed.cif,0.61576736,Ba(GaNi)2_gen_8130_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_AgSnHg_gen_112_relaxed__1_relaxed.cif,-0.00040760636,-1.0257730736802266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSnHg_gen_112_relaxed__1_relaxed.cif,-0.0041693896,AgSnHg_gen_112_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_AgIF6_gen_311_relaxed__1_relaxed.cif,1.0003048,-1.9422629101654976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgIF6_gen_311_relaxed__1_relaxed.cif,-1.1916019,AgIF6_gen_311_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Ba2CdHg14Pb_gen_6654_relaxed__1_relaxed.cif,-0.0016855374,-0.1999222375009428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CdHg14Pb_gen_6654_relaxed__1_relaxed.cif,-0.25013155,Ba2CdHg14Pb_gen_6654_relaxed__1,5.25,1.5206906325745548
CrystalLLM-with-sg,formula_BeRhAu_gen_4979_relaxed__1_relaxed.cif,-0.0013828687,-8.636231329331177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeRhAu_gen_4979_relaxed__1_relaxed.cif,-0.36709124,BeRhAu_gen_4979_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Ba2NaLiPt_gen_5348_relaxed__1_relaxed.cif,-0.0013438389,-0.747029979103897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2NaLiPt_gen_5348_relaxed__1_relaxed.cif,-0.07359359,Ba2NaLiPt_gen_5348_relaxed__1,10.666666666666666,1.247219128924647
CrystalLLM-with-sg,formula_AlGa(AgSe2)2_gen_8853_relaxed__1_relaxed.cif,1.0001819,-0.6748933184031306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlGa(AgSe2)2_gen_8853_relaxed__1_relaxed.cif,-0.75250494,AlGa(AgSe2)2_gen_8853_relaxed__1,4.0,1.5811388300841898
CrystalLLM-with-sg,formula_Al6Ge2Pd_gen_10479_relaxed__1_relaxed.cif,0.00093345344,-0.5807236926058602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al6Ge2Pd_gen_10479_relaxed__1_relaxed.cif,-0.72068596,Al6Ge2Pd_gen_10479_relaxed__1,7.25,1.5612494995995996
CrystalLLM-with-sg,formula_Bi3Cl8_gen_7469_relaxed__1_relaxed.cif,1.0027627,-0.1019157663803224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi3Cl8_gen_7469_relaxed__1_relaxed.cif,-1.3678089,Bi3Cl8_gen_7469_relaxed__1,2.1818181818181817,1.4024771473219557
CrystalLLM-with-sg,formula_Ca2Dy(TmTe2)3_gen_1537_relaxed__1_relaxed.cif,0.9966111,-0.6634487907022617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Dy(TmTe2)3_gen_1537_relaxed__1_relaxed.cif,-1.3020352,Ca2Dy(TmTe2)3_gen_1537_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_BrCl_gen_10239_relaxed__1_relaxed.cif,0.999701,-0.5506592531424025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BrCl_gen_10239_relaxed__1_relaxed.cif,-0.3297227,BrCl_gen_10239_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_BaSrBS4_gen_7864_relaxed__1_relaxed.cif,1.0007794,-2.244961780384483e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrBS4_gen_7864_relaxed__1_relaxed.cif,-1.8094691,BaSrBS4_gen_7864_relaxed__1,3.2857142857142856,2.8642768079662035
CrystalLLM-with-sg,formula_BaSr5_gen_7925_relaxed__1_relaxed.cif,-0.0017524846,-7.740502422306736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr5_gen_7925_relaxed__1_relaxed.cif,-0.03929846,BaSr5_gen_7925_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Be3Zn5Au12_gen_6433_relaxed__1_relaxed.cif,-1.9613653e-05,-0.1684954590205194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be3Zn5Au12_gen_6433_relaxed__1_relaxed.cif,-0.1261742,Be3Zn5Au12_gen_6433_relaxed__1,3.8421052631578947,2.777032833320615
CrystalLLM-with-sg,formula_Ba8AgRh3I4_gen_11428_relaxed__1_relaxed.cif,0.00029093027,-5.612113524056207e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8AgRh3I4_gen_11428_relaxed__1_relaxed.cif,-0.94536364,Ba8AgRh3I4_gen_11428_relaxed__1,5.25,1.299038105676658
CrystalLLM-with-sg,formula_Ba3Pt_gen_7451_relaxed__1_relaxed.cif,-0.00050293654,-6.443512196114886e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Pt_gen_7451_relaxed__1_relaxed.cif,-0.7817353,Ba3Pt_gen_7451_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AgI4_gen_7672_relaxed__1_relaxed.cif,-0.0027564242,-0.1388364572021347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgI4_gen_7672_relaxed__1_relaxed.cif,-0.43869787,AgI4_gen_7672_relaxed__1,1.6,1.2000000000000002
CrystalLLM-with-sg,formula_Ba7Br13_gen_4843_relaxed__1_relaxed.cif,0.99684227,-3.212366885329694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba7Br13_gen_4843_relaxed__1_relaxed.cif,-1.2163506,Ba7Br13_gen_4843_relaxed__1,4.5,4.330127018922194
CrystalLLM-with-sg,formula_Ba2Pr2N3_gen_3650_relaxed__1_relaxed.cif,-0.0003659837,-0.3508519393600632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Pr2N3_gen_3650_relaxed__1_relaxed.cif,-0.8940133,Ba2Pr2N3_gen_3650_relaxed__1,2.5,1.1902380714238083
CrystalLLM-with-sg,formula_Ag5Au11_gen_2177_relaxed__1_relaxed.cif,0.0003506206,-0.0315467976214888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag5Au11_gen_2177_relaxed__1_relaxed.cif,-0.022084773,Ag5Au11_gen_2177_relaxed__1,11.235294117647058,0.9411764705882353
CrystalLLM-with-sg,formula_Ba(Na2Li)4_gen_5777_relaxed__1_relaxed.cif,-0.0034937263,-1.36244290613788e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(Na2Li)4_gen_5777_relaxed__1_relaxed.cif,0.03066644,Ba(Na2Li)4_gen_5777_relaxed__1,7.2,5.418486873657627
CrystalLLM-with-sg,formula_As2Pd5_gen_5302_relaxed__1_relaxed.cif,0.0008843355,-3.1755762141187405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As2Pd5_gen_5302_relaxed__1_relaxed.cif,0.124483526,As2Pd5_gen_5302_relaxed__1,3.4285714285714284,1.6781914463529615
CrystalLLM-with-sg,formula_Ca(InHg2)2_gen_6633_relaxed__1_relaxed.cif,-0.00182309,-6.272903201333026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(InHg2)2_gen_6633_relaxed__1_relaxed.cif,-0.2552008,Ca(InHg2)2_gen_6633_relaxed__1,8.0,1.3093073414159542
CrystalLLM-with-sg,formula_BaGeSbO6_gen_10572_relaxed__1_relaxed.cif,1.000847,-0.156671248104504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaGeSbO6_gen_10572_relaxed__1_relaxed.cif,-2.430651,BaGeSbO6_gen_10572_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Ag3Au2_gen_8136_relaxed__1_relaxed.cif,-5.6322664e-05,-0.9554542308702244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3Au2_gen_8136_relaxed__1_relaxed.cif,0.009726852,Ag3Au2_gen_8136_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_BaNaSrCd_gen_8379_relaxed__1_relaxed.cif,-0.0019485988,-2.9119294695984932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNaSrCd_gen_8379_relaxed__1_relaxed.cif,-0.39840072,BaNaSrCd_gen_8379_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Al3Sn2P2O13_gen_11136_relaxed__1_relaxed.cif,1.0019934,-0.3940171797798222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Sn2P2O13_gen_11136_relaxed__1_relaxed.cif,-2.399688,Al3Sn2P2O13_gen_11136_relaxed__1,2.0625,1.1439378261076953
CrystalLLM-with-sg,formula_Ba(ScIr)2_gen_615_relaxed__1_relaxed.cif,0.00045837462,-1.3910928806621168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(ScIr)2_gen_615_relaxed__1_relaxed.cif,-0.680724,Ba(ScIr)2_gen_615_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba6Na2SrGa_gen_6611_relaxed__1_relaxed.cif,-0.0023019984,-0.0150735122093253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6Na2SrGa_gen_6611_relaxed__1_relaxed.cif,-0.21987718,Ba6Na2SrGa_gen_6611_relaxed__1,3.2,1.661324772583615
CrystalLLM-with-sg,formula_BiHPd2Pt_gen_4408_relaxed__1_relaxed.cif,-0.0010295287,-6.460634165563485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiHPd2Pt_gen_4408_relaxed__1_relaxed.cif,-0.18344907,BiHPd2Pt_gen_4408_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_Ba3AuSeI_gen_8524_relaxed__1_relaxed.cif,1.000093,-0.0225103645690405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3AuSeI_gen_8524_relaxed__1_relaxed.cif,-1.455013,Ba3AuSeI_gen_8524_relaxed__1,6.166666666666667,1.0671873729054748
CrystalLLM-with-sg,formula_Ba12Tl5Pb_gen_1017_relaxed__1_relaxed.cif,-0.0006277934,-0.0109320993615097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba12Tl5Pb_gen_1017_relaxed__1_relaxed.cif,-0.41097575,Ba12Tl5Pb_gen_1017_relaxed__1,4.153846153846154,1.2307692307692308
CrystalLLM-with-sg,formula_Ag5Sb2TeSe8_gen_8548_relaxed__1_relaxed.cif,0.9978583,-0.2894655100110933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag5Sb2TeSe8_gen_8548_relaxed__1_relaxed.cif,-0.2391852,Ag5Sb2TeSe8_gen_8548_relaxed__1,2.357142857142857,0.8949974347244049
CrystalLLM-with-sg,formula_BaSmMnSe3_gen_6584_relaxed__1_relaxed.cif,0.005847253,-1.055919051320213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSmMnSe3_gen_6584_relaxed__1_relaxed.cif,-1.0920634,BaSmMnSe3_gen_6584_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-with-sg,formula_Ba2ScAgSe5_gen_2830_relaxed__1_relaxed.cif,1.0012442,-0.1158282945760778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2ScAgSe5_gen_2830_relaxed__1_relaxed.cif,-1.6833493,Ba2ScAgSe5_gen_2830_relaxed__1,3.0,1.699673171197595
CrystalLLM-with-sg,formula_AgHg3(RhCl6)2_gen_5756_relaxed__1_relaxed.cif,1.0014116,-0.0301716641723774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgHg3(RhCl6)2_gen_5756_relaxed__1_relaxed.cif,-0.9357581,AgHg3(RhCl6)2_gen_5756_relaxed__1,2.7777777777777777,2.096440251568134
CrystalLLM-with-sg,formula_BaLiF4_gen_10281_relaxed__1_relaxed.cif,1.0001894,-2.356396401517112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiF4_gen_10281_relaxed__1_relaxed.cif,-3.116507,BaLiF4_gen_10281_relaxed__1,2.3333333333333335,1.6996731711975952
CrystalLLM-with-sg,formula_Ag3Pb_gen_9226_relaxed__1_relaxed.cif,-0.0005062483,7.907001832653843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3Pb_gen_9226_relaxed__1_relaxed.cif,0.031573072,Ag3Pb_gen_9226_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba2Bi2Pb_gen_6882_relaxed__1_relaxed.cif,-0.00032820553,-0.0017637683105022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Bi2Pb_gen_6882_relaxed__1_relaxed.cif,-0.78588474,Ba2Bi2Pb_gen_6882_relaxed__1,4.857142857142857,2.641891715558133
CrystalLLM-with-sg,formula_Ba2ErZnO5_gen_4505_relaxed__1_relaxed.cif,1.0017339,-12.424159312379231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2ErZnO5_gen_4505_relaxed__1_relaxed.cif,-1.9769214,Ba2ErZnO5_gen_4505_relaxed__1,2.875,1.0532687216470449
CrystalLLM-with-sg,formula_BaTl2Cd3_gen_11180_relaxed__1_relaxed.cif,-0.0032820553,-0.4467656699163466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTl2Cd3_gen_11180_relaxed__1_relaxed.cif,-0.27336663,BaTl2Cd3_gen_11180_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Ba2InHg7_gen_7326_relaxed__1_relaxed.cif,-0.0015490279,-0.0103603973848373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2InHg7_gen_7326_relaxed__1_relaxed.cif,-0.3518134,Ba2InHg7_gen_7326_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ba2RhI_gen_5649_relaxed__1_relaxed.cif,0.000162635,-1.7813608448753325e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2RhI_gen_5649_relaxed__1_relaxed.cif,-0.91919935,Ba2RhI_gen_5649_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Ba2PPt6_gen_508_relaxed__1_relaxed.cif,0.0004545264,-1.5705519279411486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2PPt6_gen_508_relaxed__1_relaxed.cif,-0.910871,Ba2PPt6_gen_508_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_BeBi2Te_gen_9023_relaxed__1_relaxed.cif,0.0012966581,-0.8322187689282622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeBi2Te_gen_9023_relaxed__1_relaxed.cif,-0.1942755,BeBi2Te_gen_9023_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_Ba2Mg4CdBi3_gen_6921_relaxed__1_relaxed.cif,-0.0015816689,-0.1496756315029234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Mg4CdBi3_gen_6921_relaxed__1_relaxed.cif,-0.30991578,Ba2Mg4CdBi3_gen_6921_relaxed__1,5.454545454545454,2.104697618689132
CrystalLLM-with-sg,formula_BaErMg2_gen_97_relaxed__1_relaxed.cif,-0.0011736527,-1.7942169960495389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaErMg2_gen_97_relaxed__1_relaxed.cif,0.009989351,BaErMg2_gen_97_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Al11Ag4_gen_918_relaxed__1_relaxed.cif,0.0010100789,-0.0174238681541668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al11Ag4_gen_918_relaxed__1_relaxed.cif,-0.05394,Al11Ag4_gen_918_relaxed__1,11.333333333333334,1.247219128924647
CrystalLLM-with-sg,formula_AlVCuIr_gen_7537_relaxed__1_relaxed.cif,-0.0012421533,-3.6575355467531767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlVCuIr_gen_7537_relaxed__1_relaxed.cif,0.7546855,AlVCuIr_gen_7537_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Al(Ag3Hg2)2_gen_4846_relaxed__1_relaxed.cif,0.0016106144,-5.598219569699879e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al(Ag3Hg2)2_gen_4846_relaxed__1_relaxed.cif,0.023499653,Al(Ag3Hg2)2_gen_4846_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba3(AlGe2)2_gen_3950_relaxed__1_relaxed.cif,-0.0007839799,-0.5078362137714405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3(AlGe2)2_gen_3950_relaxed__1_relaxed.cif,-0.4751973,Ba3(AlGe2)2_gen_3950_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_B5Rh12_gen_4594_relaxed__1_relaxed.cif,-0.0013938323,-0.7086631327084161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_B5Rh12_gen_4594_relaxed__1_relaxed.cif,-0.34583575,B5Rh12_gen_4594_relaxed__1,3.9166666666666665,1.552328000849763
CrystalLLM-with-sg,formula_Ba2CaCd2SnBr12_gen_9074_relaxed__1_relaxed.cif,0.99939775,-0.1998151288344282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CaCd2SnBr12_gen_9074_relaxed__1_relaxed.cif,-1.6508977,Ba2CaCd2SnBr12_gen_9074_relaxed__1,2.7058823529411766,1.4858036400370693
CrystalLLM-with-sg,formula_Al5Ag6_gen_7113_relaxed__1_relaxed.cif,0.0007566847,-0.6477418628437969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al5Ag6_gen_7113_relaxed__1_relaxed.cif,-0.05451864,Al5Ag6_gen_7113_relaxed__1,9.25,2.2407216099581255
CrystalLLM-with-sg,formula_AgMo2C_gen_3875_relaxed__1_relaxed.cif,-7.6547265e-05,-4.054940921150883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgMo2C_gen_3875_relaxed__1_relaxed.cif,1.3941861,AgMo2C_gen_3875_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_BiPb7_gen_10824_relaxed__1_relaxed.cif,-0.0013077557,-0.5946836426751707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiPb7_gen_10824_relaxed__1_relaxed.cif,0.023912966,BiPb7_gen_10824_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba3RuO6_gen_11248_relaxed__1_relaxed.cif,0.9982865,-2.2300267292214894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3RuO6_gen_11248_relaxed__1_relaxed.cif,-2.467216,Ba3RuO6_gen_11248_relaxed__1,2.3333333333333335,1.3333333333333333
CrystalLLM-with-sg,formula_Al4ZnAg3_gen_3278_relaxed__1_relaxed.cif,-6.489828e-05,-1.123372402991312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al4ZnAg3_gen_3278_relaxed__1_relaxed.cif,-0.0744482,Al4ZnAg3_gen_3278_relaxed__1,10.285714285714286,0.6998542122237651
CrystalLLM-with-sg,formula_BaZnCd3_gen_2388_relaxed__1_relaxed.cif,-0.0020530038,-0.6453074598530582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZnCd3_gen_2388_relaxed__1_relaxed.cif,-0.20979643,BaZnCd3_gen_2388_relaxed__1,7.333333333333333,3.8586123009300746
CrystalLLM-with-sg,formula_BaNa(CdH4)2_gen_3469_relaxed__1_relaxed.cif,0.99706674,-0.0469612252377209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNa(CdH4)2_gen_3469_relaxed__1_relaxed.cif,-0.41424668,BaNa(CdH4)2_gen_3469_relaxed__1,2.0,1.1338934190276817
CrystalLLM-with-sg,formula_Ca2EuY_gen_2869_relaxed__1_relaxed.cif,-0.0014705956,-0.0223585324116262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2EuY_gen_2869_relaxed__1_relaxed.cif,-0.029272497,Ca2EuY_gen_2869_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_BaCa2ZnIr_gen_3348_relaxed__1_relaxed.cif,-0.0007524863,-0.0436556149544478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCa2ZnIr_gen_3348_relaxed__1_relaxed.cif,-0.30408674,BaCa2ZnIr_gen_3348_relaxed__1,3.4444444444444446,1.8921540406584891
CrystalLLM-with-sg,formula_AsCl4_gen_9744_relaxed__1_relaxed.cif,1.0013107,-0.7351049260635555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsCl4_gen_9744_relaxed__1_relaxed.cif,-1.0311416,AsCl4_gen_9744_relaxed__1,1.4,0.8
CrystalLLM-with-sg,formula_BaLi3Ge2_gen_1893_relaxed__1_relaxed.cif,-0.0015673675,-2.441299870009599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi3Ge2_gen_1893_relaxed__1_relaxed.cif,-0.3407893,BaLi3Ge2_gen_1893_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_BaH6Rh_gen_8440_relaxed__1_relaxed.cif,-0.00092421845,-3.492345306372131e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaH6Rh_gen_8440_relaxed__1_relaxed.cif,-0.556299,BaH6Rh_gen_8440_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_BaSr3(NiSb2)2_gen_5175_relaxed__1_relaxed.cif,-0.00060882047,-0.0237394689876808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr3(NiSb2)2_gen_5175_relaxed__1_relaxed.cif,-0.7410579,BaSr3(NiSb2)2_gen_5175_relaxed__1,4.0,2.5584085962673253
CrystalLLM-with-sg,formula_Bi2O3_gen_7013_relaxed__1_relaxed.cif,1.0014681,-0.6564489832161324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi2O3_gen_7013_relaxed__1_relaxed.cif,-1.3577671,Bi2O3_gen_7013_relaxed__1,2.5714285714285716,0.9035079029052513
CrystalLLM-with-sg,formula_Ba2TiV2O9_gen_1721_relaxed__1_relaxed.cif,0.9985869,-0.5057947606338092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2TiV2O9_gen_1721_relaxed__1_relaxed.cif,-2.6576157,Ba2TiV2O9_gen_1721_relaxed__1,2.1818181818181817,1.6958871005616027
CrystalLLM-with-sg,formula_Al2Ni3_gen_3418_relaxed__1_relaxed.cif,0.00059841946,-6.51873228096926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Ni3_gen_3418_relaxed__1_relaxed.cif,-0.550766,Al2Ni3_gen_3418_relaxed__1,8.777777777777779,1.3966450099973926
CrystalLLM-with-sg,formula_Ag3S2_gen_9373_relaxed__1_relaxed.cif,0.0013221987,-0.1135627993924157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3S2_gen_9373_relaxed__1_relaxed.cif,-0.25686842,Ag3S2_gen_9373_relaxed__1,4.0,0.8944271909999159
CrystalLLM-with-sg,formula_BaTl4Ag3Pb2_gen_6073_relaxed__1_relaxed.cif,-0.0005465783,-0.5820303708658052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTl4Ag3Pb2_gen_6073_relaxed__1_relaxed.cif,-0.19463164,BaTl4Ag3Pb2_gen_6073_relaxed__1,4.333333333333333,2.357022603955158
CrystalLLM-with-sg,formula_Ba3TlGa_gen_11227_relaxed__1_relaxed.cif,-0.0021186508,-7.683360527338938e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3TlGa_gen_11227_relaxed__1_relaxed.cif,-0.32498705,Ba3TlGa_gen_11227_relaxed__1,3.0,1.6733200530681511
CrystalLLM-with-sg,formula_Bi2IO3_gen_10962_relaxed__1_relaxed.cif,1.0002649,-4.380484077141764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi2IO3_gen_10962_relaxed__1_relaxed.cif,-1.350886,Bi2IO3_gen_10962_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_BaInAu_gen_679_relaxed__1_relaxed.cif,-0.00043271482,-1.297985265098566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaInAu_gen_679_relaxed__1_relaxed.cif,-0.5615444,BaInAu_gen_679_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_AlAg3_gen_459_relaxed__1_relaxed.cif,0.0005983114,-1.0147101551082905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlAg3_gen_459_relaxed__1_relaxed.cif,0.011908084,AlAg3_gen_459_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_BaHg3Sb2_gen_1705_relaxed__1_relaxed.cif,-0.0022997446,-1.420548998658889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaHg3Sb2_gen_1705_relaxed__1_relaxed.cif,-0.45063013,BaHg3Sb2_gen_1705_relaxed__1,3.8333333333333335,2.4094720491334933
CrystalLLM-with-sg,formula_Al2CuAu_gen_1223_relaxed__1_relaxed.cif,0.0009963326,-1.1276347657866472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2CuAu_gen_1223_relaxed__1_relaxed.cif,-0.34265223,Al2CuAu_gen_1223_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba4CdIn2Pt3_gen_4620_relaxed__1_relaxed.cif,-0.00050872564,-0.967844448000554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4CdIn2Pt3_gen_4620_relaxed__1_relaxed.cif,-0.6589098,Ba4CdIn2Pt3_gen_4620_relaxed__1,3.4166666666666665,1.2555432644432805
CrystalLLM-with-sg,formula_As3F_gen_6610_relaxed__1_relaxed.cif,0.9970889,-0.8848569021623491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As3F_gen_6610_relaxed__1_relaxed.cif,-0.7528925,As3F_gen_6610_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_Ba(Tl3Hg)2_gen_3241_relaxed__1_relaxed.cif,0.00064362586,-0.0892382272255733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(Tl3Hg)2_gen_3241_relaxed__1_relaxed.cif,-0.1520177,Ba(Tl3Hg)2_gen_3241_relaxed__1,4.888888888888889,4.175176495123542
CrystalLLM-with-sg,formula_BaNa3Au3F11_gen_331_relaxed__1_relaxed.cif,1.0000254,-0.2095400450705436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNa3Au3F11_gen_331_relaxed__1_relaxed.cif,-2.2856593,BaNa3Au3F11_gen_331_relaxed__1,2.235294117647059,1.5540993898379891
CrystalLLM-with-sg,formula_Al_gen_10372_relaxed__1_relaxed.cif,0.0005983487,-1.404790220357575e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al_gen_10372_relaxed__1_relaxed.cif,0.011471748,Al_gen_10372_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba(NaSr)2_gen_1832_relaxed__1_relaxed.cif,-0.002326224,1.465338230937793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(NaSr)2_gen_1832_relaxed__1_relaxed.cif,-0.05178182,Ba(NaSr)2_gen_1832_relaxed__1,8.0,3.03315017762062
CrystalLLM-with-sg,formula_Ba(Sr2P)2_gen_1197_relaxed__1_relaxed.cif,1.0012133,-0.0294714370825353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(Sr2P)2_gen_1197_relaxed__1_relaxed.cif,-1.0518875,Ba(Sr2P)2_gen_1197_relaxed__1,3.7142857142857144,1.8294640678379568
CrystalLLM-with-sg,formula_Ba2Er5Si3O_gen_4713_relaxed__1_relaxed.cif,-0.00137043,-13.914047655560326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Er5Si3O_gen_4713_relaxed__1_relaxed.cif,-1.5361379,Ba2Er5Si3O_gen_4713_relaxed__1,4.8,1.9390719429665315
CrystalLLM-with-sg,formula_BaDy2PtO5_gen_6828_relaxed__1_relaxed.cif,1.0001616,-2.820009123452009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaDy2PtO5_gen_6828_relaxed__1_relaxed.cif,-2.8568869,BaDy2PtO5_gen_6828_relaxed__1,2.0,1.699673171197595
CrystalLLM-with-sg,formula_Ba5Cu_gen_1309_relaxed__1_relaxed.cif,-0.00037313998,-2.476733799879561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Cu_gen_1309_relaxed__1_relaxed.cif,-0.012845054,Ba5Cu_gen_1309_relaxed__1,5.5,3.5355339059327378
CrystalLLM-with-sg,formula_Ba2DyTlS5_gen_727_relaxed__1_relaxed.cif,1.0008423,-0.8305709341116507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2DyTlS5_gen_727_relaxed__1_relaxed.cif,-1.8787212,Ba2DyTlS5_gen_727_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Ba2LiAlCd6_gen_2854_relaxed__1_relaxed.cif,0.0010733865,-1.8653661682663896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiAlCd6_gen_2854_relaxed__1_relaxed.cif,0.0283117,Ba2LiAlCd6_gen_2854_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Ba4YHo(BiS5)2_gen_3369_relaxed__1_relaxed.cif,1.0020404,-0.2634066788590461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4YHo(BiS5)2_gen_3369_relaxed__1_relaxed.cif,-2.6222005,Ba4YHo(BiS5)2_gen_3369_relaxed__1,3.0,1.1281521496355325
CrystalLLM-with-sg,formula_Ba3TlPd5_gen_6144_relaxed__1_relaxed.cif,-0.0006271042,-0.7658522480464034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3TlPd5_gen_6144_relaxed__1_relaxed.cif,-0.5390716,Ba3TlPd5_gen_6144_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_Ag2HgBr5_gen_7752_relaxed__1_relaxed.cif,0.9990897,-0.4480827727448008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2HgBr5_gen_7752_relaxed__1_relaxed.cif,-0.6271779,Ag2HgBr5_gen_7752_relaxed__1,2.625,0.8569568250501305
CrystalLLM-with-sg,formula_BaSrAg_gen_9513_relaxed__1_relaxed.cif,-0.0008954406,-0.5874646268449154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrAg_gen_9513_relaxed__1_relaxed.cif,-0.3519416,BaSrAg_gen_9513_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_BeCdAgAu_gen_6765_relaxed__1_relaxed.cif,-0.0004990548,-0.0063094996430445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeCdAgAu_gen_6765_relaxed__1_relaxed.cif,-0.02419974,BeCdAgAu_gen_6765_relaxed__1,7.25,3.112474899497183
CrystalLLM-with-sg,formula_Ba2Cu3Ag3P4_gen_6848_relaxed__1_relaxed.cif,0.0013369098,-0.1304750390031455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Cu3Ag3P4_gen_6848_relaxed__1_relaxed.cif,-0.5067464,Ba2Cu3Ag3P4_gen_6848_relaxed__1,4.2,2.4000000000000004
CrystalLLM-with-sg,formula_BaMgCd2Ge_gen_5692_relaxed__1_relaxed.cif,-0.001559753,-7.882348617381258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaMgCd2Ge_gen_5692_relaxed__1_relaxed.cif,-0.35081893,BaMgCd2Ge_gen_5692_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_BiPt_gen_4531_relaxed__1_relaxed.cif,-0.0009578392,-6.60247055800853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiPt_gen_4531_relaxed__1_relaxed.cif,-0.27397853,BiPt_gen_4531_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_Ba6Ir2Pt_gen_11821_relaxed__1_relaxed.cif,0.00041797385,-1.5451092140821563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6Ir2Pt_gen_11821_relaxed__1_relaxed.cif,0.118325084,Ba6Ir2Pt_gen_11821_relaxed__1,3.3333333333333335,1.1925695879998879
CrystalLLM-with-sg,formula_BaCuPSe_gen_10913_relaxed__1_relaxed.cif,0.0011669248,-1.3507084440474844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCuPSe_gen_10913_relaxed__1_relaxed.cif,-1.0905473,BaCuPSe_gen_10913_relaxed__1,5.5,4.031128874149275
CrystalLLM-with-sg,formula_Ba2Tl3Cd4Sn_gen_5741_relaxed__1_relaxed.cif,-0.0013178475,-0.3644127701945975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Tl3Cd4Sn_gen_5741_relaxed__1_relaxed.cif,-0.35134026,Ba2Tl3Cd4Sn_gen_5741_relaxed__1,8.0,2.8284271247461903
CrystalLLM-with-sg,formula_Ba6P2AuI3_gen_1283_relaxed__1_relaxed.cif,-0.00027217343,-3.099618608100981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6P2AuI3_gen_1283_relaxed__1_relaxed.cif,-1.0560153,Ba6P2AuI3_gen_1283_relaxed__1,2.5714285714285716,2.1946130708196026
CrystalLLM-with-sg,formula_As3H5Se4_gen_9317_relaxed__1_relaxed.cif,0.99947834,-2.6892444533515163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As3H5Se4_gen_9317_relaxed__1_relaxed.cif,-0.20910802,As3H5Se4_gen_9317_relaxed__1,1.3076923076923077,0.6056929133855239
CrystalLLM-with-sg,formula_Ag5Pd5Au2_gen_9313_relaxed__1_relaxed.cif,-0.000747215,-9.63933567273036e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag5Pd5Au2_gen_9313_relaxed__1_relaxed.cif,-0.056189477,Ag5Pd5Au2_gen_9313_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca2DySnN_gen_4753_relaxed__1_relaxed.cif,-0.0015427172,-1.4374769170174737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2DySnN_gen_4753_relaxed__1_relaxed.cif,-1.0814284,Ca2DySnN_gen_4753_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_Ba2AsI_gen_5715_relaxed__1_relaxed.cif,0.99537325,-0.7232164170669262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2AsI_gen_5715_relaxed__1_relaxed.cif,-1.122997,Ba2AsI_gen_5715_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_AlZnGa4_gen_2998_relaxed__1_relaxed.cif,0.00083053857,-0.4605871794933605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlZnGa4_gen_2998_relaxed__1_relaxed.cif,-0.048490167,AlZnGa4_gen_2998_relaxed__1,7.166666666666667,1.5723301886761007
CrystalLLM-with-sg,formula_Ba6P2SI3_gen_7114_relaxed__1_relaxed.cif,1.0003954,-3.503287109131102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6P2SI3_gen_7114_relaxed__1_relaxed.cif,-1.7668505,Ba6P2SI3_gen_7114_relaxed__1,2.0,0.7559289460184544
CrystalLLM-with-sg,formula_B2Ir3_gen_4565_relaxed__1_relaxed.cif,-9.923428e-05,-0.1581820463299096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_B2Ir3_gen_4565_relaxed__1_relaxed.cif,-0.19061288,B2Ir3_gen_4565_relaxed__1,3.0,2.0
CrystalLLM-with-sg,formula_Ba6Pt2AuN_gen_11914_relaxed__1_relaxed.cif,-0.00028553605,-0.5376215830022328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6Pt2AuN_gen_11914_relaxed__1_relaxed.cif,-0.6728258,Ba6Pt2AuN_gen_11914_relaxed__1,2.8333333333333335,1.3437096247164249
CrystalLLM-with-sg,formula_BaAlZnInGa_gen_6459_relaxed__1_relaxed.cif,-0.00076199323,-0.034674799409708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAlZnInGa_gen_6459_relaxed__1_relaxed.cif,-0.30523568,BaAlZnInGa_gen_6459_relaxed__1,5.75,4.205650960315181
CrystalLLM-with-sg,formula_Ba10Ag3Pd(AuO)2_gen_6401_relaxed__1_relaxed.cif,0.0015065074,-2.896544935921273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba10Ag3Pd(AuO)2_gen_6401_relaxed__1_relaxed.cif,-1.472135,Ba10Ag3Pd(AuO)2_gen_6401_relaxed__1,2.3333333333333335,1.0749676997731399
CrystalLLM-with-sg,formula_Ba2Sr5TmS8_gen_6172_relaxed__1_relaxed.cif,1.0007882,4.980103073074683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sr5TmS8_gen_6172_relaxed__1_relaxed.cif,-1.9198862,Ba2Sr5TmS8_gen_6172_relaxed__1,3.6,1.2
CrystalLLM-with-sg,formula_BaNdZn2_gen_3767_relaxed__1_relaxed.cif,-0.0007811636,-1.0718222208332673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNdZn2_gen_3767_relaxed__1_relaxed.cif,-0.11212975,BaNdZn2_gen_3767_relaxed__1,3.5,2.598076211353316
CrystalLLM-with-sg,formula_BeZnGeO4_gen_254_relaxed__1_relaxed.cif,0.0023318492,-4.066993262908651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeZnGeO4_gen_254_relaxed__1_relaxed.cif,-2.2005732,BeZnGeO4_gen_254_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_AgSn2Pb_gen_9281_relaxed__1_relaxed.cif,9.139627e-05,-0.0569696718290603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSn2Pb_gen_9281_relaxed__1_relaxed.cif,-0.032009155,AgSn2Pb_gen_9281_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_BaNdIO6_gen_11871_relaxed__1_relaxed.cif,0.9996122,-0.0508630358076818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNdIO6_gen_11871_relaxed__1_relaxed.cif,-2.3288949,BaNdIO6_gen_11871_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_BaAu2Br5_gen_9808_relaxed__1_relaxed.cif,1.0011505,-0.0322244117122357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAu2Br5_gen_9808_relaxed__1_relaxed.cif,-1.3325887,BaAu2Br5_gen_9808_relaxed__1,2.3333333333333335,1.4907119849998598
CrystalLLM-with-sg,formula_AlTlIn2F6_gen_5817_relaxed__1_relaxed.cif,1.0035939,-4.105977994105082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlTlIn2F6_gen_5817_relaxed__1_relaxed.cif,-2.788239,AlTlIn2F6_gen_5817_relaxed__1,2.3636363636363638,1.3666633071248098
CrystalLLM-with-sg,formula_Al3ZnAu6_gen_2599_relaxed__1_relaxed.cif,0.00012978166,-2.976513506228932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3ZnAu6_gen_2599_relaxed__1_relaxed.cif,-0.18828301,Al3ZnAu6_gen_2599_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_B2PdPt_gen_10003_relaxed__1_relaxed.cif,-0.00079651177,-3.6624662241182095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_B2PdPt_gen_10003_relaxed__1_relaxed.cif,-0.21023773,B2PdPt_gen_10003_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Be2NiAu_gen_8457_relaxed__1_relaxed.cif,0.0024071038,-209.093524215018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2NiAu_gen_8457_relaxed__1_relaxed.cif,-0.015165031,Be2NiAu_gen_8457_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ba2DyI15_gen_2039_relaxed__1_relaxed.cif,0.99923325,-0.1178539673904283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2DyI15_gen_2039_relaxed__1_relaxed.cif,-1.6387454,Ba2DyI15_gen_2039_relaxed__1,2.6,2.244994432064365
CrystalLLM-with-sg,formula_AlZn2(Ga2Ag)2_gen_7649_relaxed__1_relaxed.cif,0.0020279698,-2.4225968402039006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlZn2(Ga2Ag)2_gen_7649_relaxed__1_relaxed.cif,0.00013302267,AlZn2(Ga2Ag)2_gen_7649_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Ba2CuNi_gen_3015_relaxed__1_relaxed.cif,-0.0010841936,-0.6733822696323787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CuNi_gen_3015_relaxed__1_relaxed.cif,0.5466783,Ba2CuNi_gen_3015_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Bi_gen_5338_relaxed__1_relaxed.cif,0.0022328421,-1.6779754402307423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi_gen_5338_relaxed__1_relaxed.cif,0.022870764,Bi_gen_5338_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaZnH4_gen_9981_relaxed__1_relaxed.cif,0.9993814,-4.344260812419356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZnH4_gen_9981_relaxed__1_relaxed.cif,-0.41896734,BaZnH4_gen_9981_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_BaSrHg_gen_1943_relaxed__1_relaxed.cif,5.4758042e-05,-0.020142428090034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrHg_gen_1943_relaxed__1_relaxed.cif,-0.39637095,BaSrHg_gen_1943_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_BaBeSiAu3_gen_3957_relaxed__1_relaxed.cif,0.0007581003,-2.536515099528985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaBeSiAu3_gen_3957_relaxed__1_relaxed.cif,-0.44609722,BaBeSiAu3_gen_3957_relaxed__1,4.5,3.0413812651491097
CrystalLLM-with-sg,formula_Al2Ag3_gen_4233_relaxed__1_relaxed.cif,0.0022511892,-1.5598708313561809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Ag3_gen_4233_relaxed__1_relaxed.cif,-0.040647745,Al2Ag3_gen_4233_relaxed__1,7.6,1.3564659966250536
CrystalLLM-with-sg,formula_Ba2LiIn_gen_11752_relaxed__1_relaxed.cif,7.208064e-05,-13.526988177207048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiIn_gen_11752_relaxed__1_relaxed.cif,-0.18388191,Ba2LiIn_gen_11752_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_BiSbAu2_gen_9869_relaxed__1_relaxed.cif,6.8519264e-05,-0.1479854546856754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiSbAu2_gen_9869_relaxed__1_relaxed.cif,-0.21979895,BiSbAu2_gen_9869_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ba2CaIn3_gen_4205_relaxed__1_relaxed.cif,-0.001350686,-1.1680297948298128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CaIn3_gen_4205_relaxed__1_relaxed.cif,-0.37612873,Ba2CaIn3_gen_4205_relaxed__1,4.5,1.6583123951777
CrystalLLM-with-sg,formula_Ag2AuF6_gen_10167_relaxed__1_relaxed.cif,0.0019593313,-1.437574342922168e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2AuF6_gen_10167_relaxed__1_relaxed.cif,-1.3655734,Ag2AuF6_gen_10167_relaxed__1,2.2222222222222223,1.314684396244359
CrystalLLM-with-sg,formula_Ba6Na2Li3_gen_9691_relaxed__1_relaxed.cif,1.0052752,-0.3806197372185572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6Na2Li3_gen_9691_relaxed__1_relaxed.cif,0.015279591,Ba6Na2Li3_gen_9691_relaxed__1,2.875,1.4523687548277813
CrystalLLM-with-sg,formula_BaLiH_gen_10658_relaxed__1_relaxed.cif,0.9971783,-1.5055905105669911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiH_gen_10658_relaxed__1_relaxed.cif,-0.22252098,BaLiH_gen_10658_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_BaBiPb2_gen_3276_relaxed__1_relaxed.cif,-0.0017827116,-0.5902072527212991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaBiPb2_gen_3276_relaxed__1_relaxed.cif,-0.20770958,BaBiPb2_gen_3276_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Ba2LiZrS4_gen_5682_relaxed__1_relaxed.cif,1.0002415,-3.434393524514065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiZrS4_gen_5682_relaxed__1_relaxed.cif,-2.0681489,Ba2LiZrS4_gen_5682_relaxed__1,3.5,1.9364916731037085
CrystalLLM-with-sg,formula_Ca2As4Ir3Pd_gen_3112_relaxed__1_relaxed.cif,0.0025309548,-0.4217640792219124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2As4Ir3Pd_gen_3112_relaxed__1_relaxed.cif,-0.7371168,Ca2As4Ir3Pd_gen_3112_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_BeNbRu2_gen_6732_relaxed__1_relaxed.cif,-0.0007915087,-9.251908920667241e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeNbRu2_gen_6732_relaxed__1_relaxed.cif,-0.32104814,BeNbRu2_gen_6732_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_Ba3Al2_gen_6815_relaxed__1_relaxed.cif,-0.0009382777,-1.170245550363837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Al2_gen_6815_relaxed__1_relaxed.cif,-0.099323496,Ba3Al2_gen_6815_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Be2Pt3_gen_10465_relaxed__1_relaxed.cif,-0.00159223,-0.0428015659067179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2Pt3_gen_10465_relaxed__1_relaxed.cif,-0.42050046,Be2Pt3_gen_10465_relaxed__1,6.0,3.6742346141747673
CrystalLLM-with-sg,formula_BaSr3Zr4O12_gen_1717_relaxed__1_relaxed.cif,0.9990978,-0.8597952052879491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr3Zr4O12_gen_1717_relaxed__1_relaxed.cif,-3.5142798,BaSr3Zr4O12_gen_1717_relaxed__1,2.6,1.2806248474865698
CrystalLLM-with-sg,formula_BaCd2Au_gen_9722_relaxed__1_relaxed.cif,-0.002018012,-1.1840820810759125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCd2Au_gen_9722_relaxed__1_relaxed.cif,-0.5759066,BaCd2Au_gen_9722_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Be2CuSi_gen_3702_relaxed__1_relaxed.cif,-0.00028786063,-0.8927939363153613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2CuSi_gen_3702_relaxed__1_relaxed.cif,0.014065847,Be2CuSi_gen_3702_relaxed__1,5.5,2.179449471770337
CrystalLLM-with-sg,formula_Ba4AsSeCl2_gen_11634_relaxed__1_relaxed.cif,1.001191,-0.6522527363032775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4AsSeCl2_gen_11634_relaxed__1_relaxed.cif,-2.0957732,Ba4AsSeCl2_gen_11634_relaxed__1,4.75,1.299038105676658
CrystalLLM-with-sg,formula_Ba3ZnHg_gen_10975_relaxed__1_relaxed.cif,-0.00092921034,-4.0683740652528803e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3ZnHg_gen_10975_relaxed__1_relaxed.cif,-0.28622335,Ba3ZnHg_gen_10975_relaxed__1,4.4,1.9595917942265426
CrystalLLM-with-sg,formula_BaLiGa6_gen_5633_relaxed__1_relaxed.cif,-0.0018479116,-2.420515339843687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiGa6_gen_5633_relaxed__1_relaxed.cif,-0.25012618,BaLiGa6_gen_5633_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_As_gen_1213_relaxed__1_relaxed.cif,-0.0020208582,-0.7092574211142073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As_gen_1213_relaxed__1_relaxed.cif,0.03446798,As_gen_1213_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Ba7O6F_gen_8882_relaxed__1_relaxed.cif,1.0014069,-6.199267776509578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba7O6F_gen_8882_relaxed__1_relaxed.cif,-2.7096474,Ba7O6F_gen_8882_relaxed__1,2.6666666666666665,1.0540925533894598
CrystalLLM-with-sg,formula_Ag6HgAu_gen_2547_relaxed__1_relaxed.cif,0.00073471665,-0.9708502091289736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag6HgAu_gen_2547_relaxed__1_relaxed.cif,0.012347251,Ag6HgAu_gen_2547_relaxed__1,7.6,0.8
CrystalLLM-with-sg,formula_Ba2Tl4Sn3Pt_gen_1232_relaxed__1_relaxed.cif,0.0009672977,-0.5871073361724336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Tl4Sn3Pt_gen_1232_relaxed__1_relaxed.cif,-0.43080962,Ba2Tl4Sn3Pt_gen_1232_relaxed__1,4.9,2.3853720883753127
CrystalLLM-with-sg,formula_Ba2TlRh2_gen_10724_relaxed__1_relaxed.cif,-0.0009316653,-1.2980432513453708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2TlRh2_gen_10724_relaxed__1_relaxed.cif,-0.22780094,Ba2TlRh2_gen_10724_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Ba3Nd(SnPt2)2_gen_4851_relaxed__1_relaxed.cif,0.00057987124,-1.3611640264122755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Nd(SnPt2)2_gen_4851_relaxed__1_relaxed.cif,-0.75416195,Ba3Nd(SnPt2)2_gen_4851_relaxed__1,3.2,1.2489995996796797
CrystalLLM-with-sg,formula_Ca2BiCl_gen_8466_relaxed__1_relaxed.cif,1.0005183,-1.8691288014976484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2BiCl_gen_8466_relaxed__1_relaxed.cif,-1.5196573,Ca2BiCl_gen_8466_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AsP_gen_4676_relaxed__1_relaxed.cif,0.42279553,-0.5201752803173525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsP_gen_4676_relaxed__1_relaxed.cif,0.029604077,AsP_gen_4676_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_Ba3Li4Au5_gen_9640_relaxed__1_relaxed.cif,-0.00039938092,-0.040180158250273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Li4Au5_gen_9640_relaxed__1_relaxed.cif,-0.69539475,Ba3Li4Au5_gen_9640_relaxed__1,3.3333333333333335,1.4907119849998598
CrystalLLM-with-sg,formula_Ca2CeTe3_gen_1928_relaxed__1_relaxed.cif,-4.0464103e-05,-9.178817894774622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2CeTe3_gen_1928_relaxed__1_relaxed.cif,-1.5087554,Ca2CeTe3_gen_1928_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ag2AsBr8_gen_7897_relaxed__1_relaxed.cif,0.99919236,-0.8358041281695788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2AsBr8_gen_7897_relaxed__1_relaxed.cif,-0.57419324,Ag2AsBr8_gen_7897_relaxed__1,2.3636363636363638,1.0679400113155209
CrystalLLM-with-sg,formula_BTe2Mo2WS6_gen_9570_relaxed__1_relaxed.cif,0.9980843,-0.1137729711882465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BTe2Mo2WS6_gen_9570_relaxed__1_relaxed.cif,-0.91523814,BTe2Mo2WS6_gen_9570_relaxed__1,2.0833333333333335,0.9537935951882996
CrystalLLM-with-sg,formula_Ba2MoPbO6_gen_11329_relaxed__1_relaxed.cif,0.9963243,-2.49653615291894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2MoPbO6_gen_11329_relaxed__1_relaxed.cif,-2.4208505,Ba2MoPbO6_gen_11329_relaxed__1,2.2222222222222223,1.3966450099973928
CrystalLLM-with-sg,formula_Be4CuRh5_gen_4595_relaxed__1_relaxed.cif,-0.0013488904,-1.8106420010816344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be4CuRh5_gen_4595_relaxed__1_relaxed.cif,-0.33251542,Be4CuRh5_gen_4595_relaxed__1,5.538461538461538,3.733741876772799
CrystalLLM-with-sg,formula_Ba4Te3PbS10_gen_1491_relaxed__1_relaxed.cif,1.0004313,-0.061916003304678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4Te3PbS10_gen_1491_relaxed__1_relaxed.cif,-1.2683109,Ba4Te3PbS10_gen_1491_relaxed__1,2.210526315789474,1.8518539037641242
CrystalLLM-with-sg,formula_Ba2HoTa3TiO13_gen_4500_relaxed__1_relaxed.cif,0.00017478317,-2.8851677302785097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2HoTa3TiO13_gen_4500_relaxed__1_relaxed.cif,-3.2708545,Ba2HoTa3TiO13_gen_4500_relaxed__1,3.05,1.9868316486305528
CrystalLLM-with-sg,formula_Ba8PdAu_gen_10371_relaxed__1_relaxed.cif,0.00135158,-1.6767883942245817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8PdAu_gen_10371_relaxed__1_relaxed.cif,-0.29909647,Ba8PdAu_gen_10371_relaxed__1,1.6,1.2
CrystalLLM-with-sg,formula_AsHF5_gen_1912_relaxed__1_relaxed.cif,1.0008775,-1.5699249955974492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsHF5_gen_1912_relaxed__1_relaxed.cif,-2.0646522,AsHF5_gen_1912_relaxed__1,1.3333333333333333,0.8692269873603531
CrystalLLM-with-sg,formula_Ba4PdAuBr2_gen_11565_relaxed__1_relaxed.cif,-0.00061869994,-0.0264095662181083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4PdAuBr2_gen_11565_relaxed__1_relaxed.cif,-1.491732,Ba4PdAuBr2_gen_11565_relaxed__1,3.6,1.42828568570857
CrystalLLM-with-sg,formula_Be3Rh_gen_3827_relaxed__1_relaxed.cif,-0.00097100437,-11.85168035222659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be3Rh_gen_3827_relaxed__1_relaxed.cif,-0.15631773,Be3Rh_gen_3827_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_BaSrO2_gen_4636_relaxed__1_relaxed.cif,0.002683539,-7.897195451146129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrO2_gen_4636_relaxed__1_relaxed.cif,-2.5854926,BaSrO2_gen_4636_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_Al3Cu5_gen_8297_relaxed__1_relaxed.cif,0.0015525036,-3.353016715654553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Cu5_gen_8297_relaxed__1_relaxed.cif,-0.14216784,Al3Cu5_gen_8297_relaxed__1,9.25,2.537222891273055
CrystalLLM-with-sg,formula_Ba2Na2LiAg2_gen_6134_relaxed__1_relaxed.cif,-0.00064910203,-1.8079736993533784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Na2LiAg2_gen_6134_relaxed__1_relaxed.cif,0.7760116,Ba2Na2LiAg2_gen_6134_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Bi2PdSe_gen_11569_relaxed__1_relaxed.cif,-0.00013916194,-2.237191592898148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi2PdSe_gen_11569_relaxed__1_relaxed.cif,-0.27920023,Bi2PdSe_gen_11569_relaxed__1,3.6666666666666665,1.6996731711975954
CrystalLLM-with-sg,formula_AlZnAg2Sn_gen_9227_relaxed__1_relaxed.cif,0.0005525984,-1.2261577735762628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlZnAg2Sn_gen_9227_relaxed__1_relaxed.cif,0.024017379,AlZnAg2Sn_gen_9227_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_Ba5InBr12_gen_4218_relaxed__1_relaxed.cif,1.0002768,-0.0274358241601743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5InBr12_gen_4218_relaxed__1_relaxed.cif,-1.8335673,Ba5InBr12_gen_4218_relaxed__1,4.0,1.1726039399558574
CrystalLLM-with-sg,formula_Ba4LaDy3Te8_gen_1413_relaxed__1_relaxed.cif,0.9985601,-8.06901308761085e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4LaDy3Te8_gen_1413_relaxed__1_relaxed.cif,-1.7678894,Ba4LaDy3Te8_gen_1413_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_BaP2RuRh_gen_7395_relaxed__1_relaxed.cif,-0.000113502145,-3.0564780534037324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaP2RuRh_gen_7395_relaxed__1_relaxed.cif,-0.35456866,BaP2RuRh_gen_7395_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_BaCaZnCu_gen_4567_relaxed__1_relaxed.cif,1.0069016,-5.923003918012587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCaZnCu_gen_4567_relaxed__1_relaxed.cif,-1.5723263,BaCaZnCu_gen_4567_relaxed__1,2.0,1.4907119849998598
CrystalLLM-with-sg,formula_Ba2Na2Hg_gen_10085_relaxed__1_relaxed.cif,-0.0023159236,-0.28479990918952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Na2Hg_gen_10085_relaxed__1_relaxed.cif,-0.073693745,Ba2Na2Hg_gen_10085_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_BaMgZn_gen_4615_relaxed__1_relaxed.cif,0.00031434745,-0.0219035072730316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaMgZn_gen_4615_relaxed__1_relaxed.cif,-0.20394391,BaMgZn_gen_4615_relaxed__1,5.666666666666667,3.0912061651652345
CrystalLLM-with-sg,formula_As4Ru2O11_gen_1099_relaxed__1_relaxed.cif,-0.0013590232,-0.2665553054901218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As4Ru2O11_gen_1099_relaxed__1_relaxed.cif,-0.8910396,As4Ru2O11_gen_1099_relaxed__1,1.625,0.6959705453537527
CrystalLLM-with-sg,formula_Be5V2Co13_gen_8562_relaxed__1_relaxed.cif,-0.0011390597,-1.2235391545942206e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be5V2Co13_gen_8562_relaxed__1_relaxed.cif,-0.24861872,Be5V2Co13_gen_8562_relaxed__1,6.65,2.725344014982329
CrystalLLM-with-sg,formula_AgSnTe6_gen_11455_relaxed__1_relaxed.cif,0.0009821653,-0.5970321791456172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSnTe6_gen_11455_relaxed__1_relaxed.cif,-0.43156108,AgSnTe6_gen_11455_relaxed__1,2.5,1.7320508075688772
CrystalLLM-with-sg,formula_BeHgGeAu7_gen_10097_relaxed__1_relaxed.cif,0.0010417216,-0.040194850867431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeHgGeAu7_gen_10097_relaxed__1_relaxed.cif,0.045075014,BeHgGeAu7_gen_10097_relaxed__1,3.9,2.913760456866693
CrystalLLM-with-sg,formula_BaSr(LiCa)2_gen_4136_relaxed__1_relaxed.cif,-0.0023526475,-1.0208045068483462e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr(LiCa)2_gen_4136_relaxed__1_relaxed.cif,0.03246872,BaSr(LiCa)2_gen_4136_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_Al3Ag_gen_201_relaxed__1_relaxed.cif,0.00043731183,-1.1667970814467437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Ag_gen_201_relaxed__1_relaxed.cif,-0.017769888,Al3Ag_gen_201_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba2Al3InGe4_gen_4699_relaxed__1_relaxed.cif,0.00034806877,-1.813680062599898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Al3InGe4_gen_4699_relaxed__1_relaxed.cif,-0.26508597,Ba2Al3InGe4_gen_4699_relaxed__1,3.8,2.6381811916545836
CrystalLLM-with-sg,formula_Al5GaIr4_gen_3789_relaxed__1_relaxed.cif,0.00084557757,-2.564388620027069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al5GaIr4_gen_3789_relaxed__1_relaxed.cif,-0.56591463,Al5GaIr4_gen_3789_relaxed__1,4.833333333333333,2.9391986814247333
CrystalLLM-with-sg,formula_BaTlIn2Bi_gen_84_relaxed__1_relaxed.cif,0.0015862361,-0.8819133543668756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTlIn2Bi_gen_84_relaxed__1_relaxed.cif,-0.3323484,BaTlIn2Bi_gen_84_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_Ba2Al5InAg2_gen_2810_relaxed__1_relaxed.cif,-0.00025540963,-3.118998169036346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Al5InAg2_gen_2810_relaxed__1_relaxed.cif,-0.16143176,Ba2Al5InAg2_gen_2810_relaxed__1,2.6,1.019803902718557
CrystalLLM-with-sg,formula_BaSr5Ag2PdPt_gen_6778_relaxed__1_relaxed.cif,-0.00179388,-1.0670500166574797e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr5Ag2PdPt_gen_6778_relaxed__1_relaxed.cif,-0.3733313,BaSr5Ag2PdPt_gen_6778_relaxed__1,2.75,1.6393596310755
CrystalLLM-with-sg,formula_Al2ZnPt_gen_8090_relaxed__1_relaxed.cif,0.0006651543,-0.58369929702859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2ZnPt_gen_8090_relaxed__1_relaxed.cif,-0.6319535,Al2ZnPt_gen_8090_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_AgSnAu4_gen_2995_relaxed__1_relaxed.cif,0.0014375746,-0.0106769457122112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSnAu4_gen_2995_relaxed__1_relaxed.cif,-0.016101167,AgSnAu4_gen_2995_relaxed__1,8.333333333333334,1.4337208778404378
CrystalLLM-with-sg,formula_BePt2_gen_5779_relaxed__1_relaxed.cif,-0.0015550926,-1.0005805734462e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BePt2_gen_5779_relaxed__1_relaxed.cif,-0.55665827,BePt2_gen_5779_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Ca2Al3_gen_5109_relaxed__1_relaxed.cif,-0.00096120685,-3.693385876966706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Al3_gen_5109_relaxed__1_relaxed.cif,0.35124108,Ca2Al3_gen_5109_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_BaLiCl3_gen_998_relaxed__1_relaxed.cif,1.0006772,-0.1582829979589206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiCl3_gen_998_relaxed__1_relaxed.cif,-2.519481,BaLiCl3_gen_998_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_BaSr2LiRh_gen_228_relaxed__1_relaxed.cif,-0.00088535994,-1.0090162299906885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr2LiRh_gen_228_relaxed__1_relaxed.cif,-0.15241382,BaSr2LiRh_gen_228_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Ba2Tl2Os2O9_gen_8365_relaxed__1_relaxed.cif,-0.00096037984,-5.814261443834781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Tl2Os2O9_gen_8365_relaxed__1_relaxed.cif,-1.8187592,Ba2Tl2Os2O9_gen_8365_relaxed__1,2.1333333333333333,1.8208667044996885
CrystalLLM-with-sg,formula_Ba8TlHgPt2_gen_3193_relaxed__1_relaxed.cif,-0.0016515106,-6.740159292754181e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8TlHgPt2_gen_3193_relaxed__1_relaxed.cif,-0.45674324,Ba8TlHgPt2_gen_3193_relaxed__1,2.3333333333333335,1.7480147469502527
CrystalLLM-with-sg,formula_BaCo2As_gen_6612_relaxed__1_relaxed.cif,0.00025037304,-2.4786933256319825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCo2As_gen_6612_relaxed__1_relaxed.cif,0.51491034,BaCo2As_gen_6612_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_BeAgSn_gen_458_relaxed__1_relaxed.cif,0.00027250499,-5.0313677326162685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeAgSn_gen_458_relaxed__1_relaxed.cif,0.3262566,BeAgSn_gen_458_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AsPd3_gen_3127_relaxed__1_relaxed.cif,0.00047664717,-2.4089909490749912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsPd3_gen_3127_relaxed__1_relaxed.cif,-0.32883602,AsPd3_gen_3127_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_BaLa6Tm_gen_9115_relaxed__1_relaxed.cif,-0.0007268414,-1.263648349325906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLa6Tm_gen_9115_relaxed__1_relaxed.cif,0.14110854,BaLa6Tm_gen_9115_relaxed__1,8.222222222222221,4.0215469046341905
CrystalLLM-with-sg,formula_BaS_gen_10834_relaxed__1_relaxed.cif,0.9983102,-4.4544106212232766e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaS_gen_10834_relaxed__1_relaxed.cif,-2.322019,BaS_gen_10834_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba2Mn2AlV(BO6)2_gen_8218_relaxed__1_relaxed.cif,1.0002912,-1.256209366258755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Mn2AlV(BO6)2_gen_8218_relaxed__1_relaxed.cif,-2.5592477,Ba2Mn2AlV(BO6)2_gen_8218_relaxed__1,2.3,1.1874342087037917
CrystalLLM-with-sg,formula_AlZnAg2_gen_1263_relaxed__1_relaxed.cif,-0.0014037788,-2.4984014987704275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlZnAg2_gen_1263_relaxed__1_relaxed.cif,0.0336069,AlZnAg2_gen_1263_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AlGa3(Hg2Bi)2_gen_4101_relaxed__1_relaxed.cif,-0.00068442896,-0.916180304800888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlGa3(Hg2Bi)2_gen_4101_relaxed__1_relaxed.cif,-0.021049246,AlGa3(Hg2Bi)2_gen_4101_relaxed__1,4.0,1.9364916731037085
CrystalLLM-with-sg,formula_BaRuO3_gen_1770_relaxed__1_relaxed.cif,-0.0007770099,6.365009872532923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaRuO3_gen_1770_relaxed__1_relaxed.cif,-2.1714678,BaRuO3_gen_1770_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Ba5Au2_gen_4104_relaxed__1_relaxed.cif,-0.0001542978,-3.832849583598033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Au2_gen_4104_relaxed__1_relaxed.cif,-0.54095334,Ba5Au2_gen_4104_relaxed__1,4.5,1.9790570145063195
CrystalLLM-with-sg,formula_AgI9_gen_3854_relaxed__1_relaxed.cif,0.9926114,-0.2122534762443328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgI9_gen_3854_relaxed__1_relaxed.cif,-0.12420224,AgI9_gen_3854_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_BeFe4B_gen_10190_relaxed__1_relaxed.cif,0.0005581975,-2.964321901184321e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeFe4B_gen_10190_relaxed__1_relaxed.cif,-0.18571274,BeFe4B_gen_10190_relaxed__1,2.8333333333333335,1.5723301886761005
CrystalLLM-with-sg,formula_AlAg2_gen_10618_relaxed__1_relaxed.cif,0.0002826862,-1.192040474452671e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlAg2_gen_10618_relaxed__1_relaxed.cif,-0.06024809,AlAg2_gen_10618_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_BaSr_gen_11110_relaxed__1_relaxed.cif,-0.0016573593,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr_gen_11110_relaxed__1_relaxed.cif,,BaSr_gen_11110_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_AlCuHPt2_gen_8531_relaxed__1_relaxed.cif,-0.0016971529,-3.4834541272608206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCuHPt2_gen_8531_relaxed__1_relaxed.cif,-0.07438401,AlCuHPt2_gen_8531_relaxed__1,6.0,3.03315017762062
CrystalLLM-with-sg,formula_Al3Sn3Se8_gen_1551_relaxed__1_relaxed.cif,0.998994,-2.9844420954088458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Sn3Se8_gen_1551_relaxed__1_relaxed.cif,-0.6799426,Al3Sn3Se8_gen_1551_relaxed__1,2.0,1.0690449676496976
CrystalLLM-with-sg,formula_Al2CuSe6_gen_2368_relaxed__1_relaxed.cif,0.9983283,-1.2428898674769418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2CuSe6_gen_2368_relaxed__1_relaxed.cif,-0.6058824,Al2CuSe6_gen_2368_relaxed__1,2.6666666666666665,0.6666666666666666
CrystalLLM-with-sg,formula_Ba5La3O4_gen_9948_relaxed__1_relaxed.cif,-0.0004808046,-3.249957466730168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5La3O4_gen_9948_relaxed__1_relaxed.cif,-2.3730125,Ba5La3O4_gen_9948_relaxed__1,2.25,0.6614378277661477
CrystalLLM-with-sg,formula_Ba3Na(ScTl3)4_gen_2097_relaxed__1_relaxed.cif,-0.0015153773,-0.0088242645505141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Na(ScTl3)4_gen_2097_relaxed__1_relaxed.cif,-0.35537335,Ba3Na(ScTl3)4_gen_2097_relaxed__1,5.5,2.254624876411447
CrystalLLM-with-sg,formula_Ag(SnRh)2_gen_9216_relaxed__1_relaxed.cif,0.0003495887,2.4289541348461136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag(SnRh)2_gen_9216_relaxed__1_relaxed.cif,-0.34548482,Ag(SnRh)2_gen_9216_relaxed__1,6.8,0.9797958971132713
CrystalLLM-with-sg,formula_BaGaIO2_gen_11962_relaxed__1_relaxed.cif,0.9983386,-0.0614499978147992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaGaIO2_gen_11962_relaxed__1_relaxed.cif,-1.9856074,BaGaIO2_gen_11962_relaxed__1,1.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ag12S7_gen_8097_relaxed__1_relaxed.cif,1.0011965,-0.0825662086939038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag12S7_gen_8097_relaxed__1_relaxed.cif,-0.25880215,Ag12S7_gen_8097_relaxed__1,2.823529411764706,1.097338712128096
CrystalLLM-with-sg,formula_Ba2Al2F11_gen_1563_relaxed__1_relaxed.cif,1.0025531,-1.1015887882343285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Al2F11_gen_1563_relaxed__1_relaxed.cif,-3.765875,Ba2Al2F11_gen_1563_relaxed__1,2.3333333333333335,2.094967514996089
CrystalLLM-with-sg,formula_Al2AgAu3_gen_9271_relaxed__1_relaxed.cif,0.0004505813,-1.1939557135107062e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2AgAu3_gen_9271_relaxed__1_relaxed.cif,-0.25655508,Al2AgAu3_gen_9271_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_As3P_gen_6409_relaxed__1_relaxed.cif,-0.0001298748,-5.025653308052838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_As3P_gen_6409_relaxed__1_relaxed.cif,0.09308314,As3P_gen_6409_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_BaLi3(In2P)2_gen_11389_relaxed__1_relaxed.cif,0.9985491,-3.9358095632578847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi3(In2P)2_gen_11389_relaxed__1_relaxed.cif,-0.58084756,BaLi3(In2P)2_gen_11389_relaxed__1,5.0,3.3166247903554
CrystalLLM-with-sg,formula_Ba2LiTl3(InI5)2_gen_7813_relaxed__1_relaxed.cif,0.91740084,-0.4319001915281195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2LiTl3(InI5)2_gen_7813_relaxed__1_relaxed.cif,-1.0112697,Ba2LiTl3(InI5)2_gen_7813_relaxed__1,3.3636363636363638,1.6109131951517592
CrystalLLM-with-sg,formula_Ba2TlCd3Au4_gen_3168_relaxed__1_relaxed.cif,-0.0018589199,-0.5143454901839064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2TlCd3Au4_gen_3168_relaxed__1_relaxed.cif,-0.3948375,Ba2TlCd3Au4_gen_3168_relaxed__1,4.5,1.8027756377319946
CrystalLLM-with-sg,formula_BaZnInPd2_gen_5856_relaxed__1_relaxed.cif,-0.00069423765,-0.6380868546370511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZnInPd2_gen_5856_relaxed__1_relaxed.cif,-0.53513837,BaZnInPd2_gen_5856_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_BiHPt3_gen_2688_relaxed__1_relaxed.cif,-0.0019725636,-0.0907839317638661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiHPt3_gen_2688_relaxed__1_relaxed.cif,-0.09100983,BiHPt3_gen_2688_relaxed__1,3.8333333333333335,3.6704525909242065
CrystalLLM-with-sg,formula_Al2Cu_gen_9237_relaxed__1_relaxed.cif,0.0011870302,-2.0150316395551617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Cu_gen_9237_relaxed__1_relaxed.cif,-0.19813438,Al2Cu_gen_9237_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_BaInBi2_gen_6537_relaxed__1_relaxed.cif,0.001874607,-0.9462649305539116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaInBi2_gen_6537_relaxed__1_relaxed.cif,-0.49096903,BaInBi2_gen_6537_relaxed__1,5.5,4.5
CrystalLLM-with-sg,formula_BaLuIr2_gen_7425_relaxed__1_relaxed.cif,-0.00031142682,-2.543009468414469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLuIr2_gen_7425_relaxed__1_relaxed.cif,-0.37807715,BaLuIr2_gen_7425_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_BaLi(CdBi)2_gen_10538_relaxed__1_relaxed.cif,-0.0031379312,-0.64745401839664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi(CdBi)2_gen_10538_relaxed__1_relaxed.cif,-0.3234344,BaLi(CdBi)2_gen_10538_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_BaSr4Tl5_gen_11820_relaxed__1_relaxed.cif,-0.0018382259,-1.1942276899146305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr4Tl5_gen_11820_relaxed__1_relaxed.cif,-0.21758527,BaSr4Tl5_gen_11820_relaxed__1,4.75,3.665719574653795
CrystalLLM-with-sg,formula_BaSnRh_gen_11127_relaxed__1_relaxed.cif,-0.00024627522,-2.104252438742336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSnRh_gen_11127_relaxed__1_relaxed.cif,-0.59724903,BaSnRh_gen_11127_relaxed__1,3.3333333333333335,0.9428090415820635
CrystalLLM-with-sg,formula_Ba(Tl2Pb)2_gen_7093_relaxed__1_relaxed.cif,-0.0012195744,-0.4832587332353374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(Tl2Pb)2_gen_7093_relaxed__1_relaxed.cif,-0.31349093,Ba(Tl2Pb)2_gen_7093_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba3TiO3_gen_6474_relaxed__1_relaxed.cif,0.998587,-0.1784124645946868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3TiO3_gen_6474_relaxed__1_relaxed.cif,-3.1933508,Ba3TiO3_gen_6474_relaxed__1,2.4444444444444446,1.4989708403591155
CrystalLLM-with-sg,formula_BaCa_gen_9364_relaxed__1_relaxed.cif,-0.0028962456,-0.8601208274321307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCa_gen_9364_relaxed__1_relaxed.cif,-0.005913049,BaCa_gen_9364_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_BaZnCd_gen_2851_relaxed__1_relaxed.cif,-0.002788972,-1.1523372555904638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZnCd_gen_2851_relaxed__1_relaxed.cif,-0.26064178,BaZnCd_gen_2851_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_BaAl3_gen_7730_relaxed__1_relaxed.cif,-0.0005127266,-0.6719226011281929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAl3_gen_7730_relaxed__1_relaxed.cif,-0.24783367,BaAl3_gen_7730_relaxed__1,5.0,0.816496580927726
CrystalLLM-with-sg,formula_Ag2H3Rh2_gen_8632_relaxed__1_relaxed.cif,-0.0014952943,-0.0610121420907617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2H3Rh2_gen_8632_relaxed__1_relaxed.cif,-0.06685523,Ag2H3Rh2_gen_8632_relaxed__1,4.6,2.244994432064365
CrystalLLM-with-sg,formula_BaAs3H5O11_gen_10468_relaxed__1_relaxed.cif,0.99871457,-0.7371481680104216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAs3H5O11_gen_10468_relaxed__1_relaxed.cif,-1.4839525,BaAs3H5O11_gen_10468_relaxed__1,1.736842105263158,1.3314853305972123
CrystalLLM-with-sg,formula_Ba2Ag3Sb4Au_gen_5184_relaxed__1_relaxed.cif,-8.612871e-05,-0.4603641684676697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Ag3Sb4Au_gen_5184_relaxed__1_relaxed.cif,-0.5871861,Ba2Ag3Sb4Au_gen_5184_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Ba2Hg4Pd_gen_11521_relaxed__1_relaxed.cif,-0.00028225034,-0.3347514560110806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Hg4Pd_gen_11521_relaxed__1_relaxed.cif,-0.47975722,Ba2Hg4Pd_gen_11521_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_BaAgPF_gen_324_relaxed__1_relaxed.cif,0.99952936,-7.423221026498632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAgPF_gen_324_relaxed__1_relaxed.cif,-1.8975515,BaAgPF_gen_324_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_BaSrTl_gen_21_relaxed__1_relaxed.cif,-0.0025899,-0.0279450101340575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrTl_gen_21_relaxed__1_relaxed.cif,-0.31215715,BaSrTl_gen_21_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Ba2CdGePd6_gen_11456_relaxed__1_relaxed.cif,0.001338657,-1.0630915379121677e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CdGePd6_gen_11456_relaxed__1_relaxed.cif,-0.4495985,Ba2CdGePd6_gen_11456_relaxed__1,6.0,4.375255094603872
CrystalLLM-with-sg,formula_BaCu2(BO3)2_gen_2612_relaxed__1_relaxed.cif,1.0006634,-5.492518246917065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCu2(BO3)2_gen_2612_relaxed__1_relaxed.cif,-1.7533853,BaCu2(BO3)2_gen_2612_relaxed__1,2.0,1.954016841836789
CrystalLLM-with-sg,formula_Ba4(NaPb3)3_gen_2848_relaxed__1_relaxed.cif,-0.0019462928,-4.0192632201930335e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4(NaPb3)3_gen_2848_relaxed__1_relaxed.cif,-0.38690162,Ba4(NaPb3)3_gen_2848_relaxed__1,6.625,1.2686114456365274
CrystalLLM-with-sg,formula_BaMnBr4_gen_7686_relaxed__1_relaxed.cif,0.99768126,-0.3868324978515711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaMnBr4_gen_7686_relaxed__1_relaxed.cif,-1.8450325,BaMnBr4_gen_7686_relaxed__1,2.6666666666666665,2.6246692913372707
CrystalLLM-with-sg,formula_BiPd7Pb3_gen_9681_relaxed__1_relaxed.cif,-0.0011156797,-7.100167596245704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiPd7Pb3_gen_9681_relaxed__1_relaxed.cif,-0.27175608,BiPd7Pb3_gen_9681_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba6CaTl2_gen_8845_relaxed__1_relaxed.cif,-0.001582995,-0.0196973159605463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6CaTl2_gen_8845_relaxed__1_relaxed.cif,-0.3828017,Ba6CaTl2_gen_8845_relaxed__1,5.0,1.6172150801252798
CrystalLLM-with-sg,formula_Be2PH3_gen_10794_relaxed__1_relaxed.cif,0.9978694,-0.1435114414403023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2PH3_gen_10794_relaxed__1_relaxed.cif,-0.11600113,Be2PH3_gen_10794_relaxed__1,1.6666666666666667,0.6236095644623235
CrystalLLM-with-sg,formula_Be2CuPt2_gen_6010_relaxed__1_relaxed.cif,-0.00095741823,-1.625952459145595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2CuPt2_gen_6010_relaxed__1_relaxed.cif,-0.5092362,Be2CuPt2_gen_6010_relaxed__1,6.8,0.9797958971132713
CrystalLLM-with-sg,formula_Ba2SmInS5_gen_1755_relaxed__1_relaxed.cif,0.9998225,-0.0912719138859673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2SmInS5_gen_1755_relaxed__1_relaxed.cif,-1.9137682,Ba2SmInS5_gen_1755_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_Ag4Au5_gen_394_relaxed__1_relaxed.cif,0.00076654553,-6.568929252194489e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag4Au5_gen_394_relaxed__1_relaxed.cif,-0.028551728,Ag4Au5_gen_394_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_BaLaI6_gen_5115_relaxed__1_relaxed.cif,1.0002931,-1.0592796176112875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLaI6_gen_5115_relaxed__1_relaxed.cif,-1.5996817,BaLaI6_gen_5115_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_AlZn_gen_10000_relaxed__1_relaxed.cif,0.0008430332,-0.0514610840160218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlZn_gen_10000_relaxed__1_relaxed.cif,-0.0475782,AlZn_gen_10000_relaxed__1,11.0,0.0
CrystalLLM-with-sg,formula_Ag3HgAu3_gen_7450_relaxed__1_relaxed.cif,0.00030015782,-0.7453759547602077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3HgAu3_gen_7450_relaxed__1_relaxed.cif,0.018318534,Ag3HgAu3_gen_7450_relaxed__1,7.6,2.0591260281974
CrystalLLM-with-sg,formula_Ba5Ce2DyO12_gen_8804_relaxed__1_relaxed.cif,0.999797,-0.1554593364779792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Ce2DyO12_gen_8804_relaxed__1_relaxed.cif,-2.7492583,Ba5Ce2DyO12_gen_8804_relaxed__1,2.4444444444444446,1.5713484026367723
CrystalLLM-with-sg,formula_Br5Cl3_gen_6712_relaxed__1_relaxed.cif,0.99928236,-0.6222543708306294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Br5Cl3_gen_6712_relaxed__1_relaxed.cif,-0.40430593,Br5Cl3_gen_6712_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_AsH_gen_8353_relaxed__1_relaxed.cif,0.9984852,-6.438236506105278e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsH_gen_8353_relaxed__1_relaxed.cif,0.8607445,AsH_gen_8353_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ba3Ti2F13_gen_4402_relaxed__1_relaxed.cif,1.0008185,-0.3162216225142633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Ti2F13_gen_4402_relaxed__1_relaxed.cif,-3.8829815,Ba3Ti2F13_gen_4402_relaxed__1,2.5,2.23606797749979
CrystalLLM-with-sg,formula_Ba8Ag3HgI4_gen_235_relaxed__1_relaxed.cif,0.0015151501,-9.713148074390625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8Ag3HgI4_gen_235_relaxed__1_relaxed.cif,-0.8876698,Ba8Ag3HgI4_gen_235_relaxed__1,5.333333333333333,2.748737083745107
CrystalLLM-with-sg,formula_AgPt3_gen_1497_relaxed__1_relaxed.cif,-0.0013604164,-2.5407993171439362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgPt3_gen_1497_relaxed__1_relaxed.cif,0.004920587,AgPt3_gen_1497_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_BeCr2CoRu2_gen_5069_relaxed__1_relaxed.cif,0.00025191903,-3.615627789695898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeCr2CoRu2_gen_5069_relaxed__1_relaxed.cif,-0.16209391,BeCr2CoRu2_gen_5069_relaxed__1,6.0,1.6733200530681511
CrystalLLM-with-sg,formula_BiHRh2_gen_10469_relaxed__1_relaxed.cif,-0.00216043,-5.528708484020246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiHRh2_gen_10469_relaxed__1_relaxed.cif,-0.15444374,BiHRh2_gen_10469_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_BPdRh_gen_8879_relaxed__1_relaxed.cif,-0.00011828542,-3.19161532726516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BPdRh_gen_8879_relaxed__1_relaxed.cif,0.7407948,BPdRh_gen_8879_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaCoAgCl6_gen_61_relaxed__1_relaxed.cif,1.0032253,-0.9305259929596512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCoAgCl6_gen_61_relaxed__1_relaxed.cif,-1.5771904,BaCoAgCl6_gen_61_relaxed__1,3.111111111111111,1.9688939051854832
CrystalLLM-with-sg,formula_AgHgPdAu_gen_17_relaxed__1_relaxed.cif,-0.00020719692,-0.0867430578159242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgHgPdAu_gen_17_relaxed__1_relaxed.cif,0.10798043,AgHgPdAu_gen_17_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaCu_gen_3949_relaxed__1_relaxed.cif,-0.0009899959,6.177135222870122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCu_gen_3949_relaxed__1_relaxed.cif,-0.007992044,BaCu_gen_3949_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_BaLaTlHg_gen_5143_relaxed__1_relaxed.cif,-0.0015029684,-3.4675588926567706e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLaTlHg_gen_5143_relaxed__1_relaxed.cif,-0.31561667,BaLaTlHg_gen_5143_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_AgGe2Te4As_gen_9600_relaxed__1_relaxed.cif,0.82153714,-0.0483371208350527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgGe2Te4As_gen_9600_relaxed__1_relaxed.cif,-0.17088453,AgGe2Te4As_gen_9600_relaxed__1,2.6666666666666665,0.816496580927726
CrystalLLM-with-sg,formula_BaTmReO6_gen_9900_relaxed__1_relaxed.cif,0.99672675,-2.24594384611836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTmReO6_gen_9900_relaxed__1_relaxed.cif,-2.9056153,BaTmReO6_gen_9900_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_AlCuAu2_gen_8708_relaxed__1_relaxed.cif,0.0009023696,-0.6095008120524732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCuAu2_gen_8708_relaxed__1_relaxed.cif,-0.28601918,AlCuAu2_gen_8708_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ag3Hg3Pd4_gen_368_relaxed__1_relaxed.cif,0.0006289333,-1.1737389463668826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3Hg3Pd4_gen_368_relaxed__1_relaxed.cif,-0.06590553,Ag3Hg3Pd4_gen_368_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Ba5Au3_gen_858_relaxed__1_relaxed.cif,7.106736e-05,-0.9892981416350128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Au3_gen_858_relaxed__1_relaxed.cif,-0.5682182,Ba5Au3_gen_858_relaxed__1,5.75,2.165063509461097
CrystalLLM-with-sg,formula_BaLi4MgTl2_gen_1937_relaxed__1_relaxed.cif,0.00089181215,-1.0111596030849468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi4MgTl2_gen_1937_relaxed__1_relaxed.cif,-0.038308248,BaLi4MgTl2_gen_1937_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Ba2Sr(CaMg)2_gen_76_relaxed__1_relaxed.cif,-0.00039218366,-1.1073409729229273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sr(CaMg)2_gen_76_relaxed__1_relaxed.cif,-0.036190197,Ba2Sr(CaMg)2_gen_76_relaxed__1,2.6,0.48989794855663565
CrystalLLM-with-sg,formula_Ba2NiHgN_gen_1152_relaxed__1_relaxed.cif,-0.0016717762,-3.416031345425414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2NiHgN_gen_1152_relaxed__1_relaxed.cif,-0.13391188,Ba2NiHgN_gen_1152_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_Ba2NaLa2F13_gen_2778_relaxed__1_relaxed.cif,1.0018392,-4.111814636330242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2NaLa2F13_gen_2778_relaxed__1_relaxed.cif,-3.838482,Ba2NaLa2F13_gen_2778_relaxed__1,3.4615384615384617,2.590378190843498
CrystalLLM-with-sg,formula_BaSe2Cl5_gen_5773_relaxed__1_relaxed.cif,1.0015285,-0.2384561331803204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSe2Cl5_gen_5773_relaxed__1_relaxed.cif,-1.5678438,BaSe2Cl5_gen_5773_relaxed__1,2.142857142857143,2.099562636671296
CrystalLLM-with-sg,formula_Al4Ga5Ag2_gen_7709_relaxed__1_relaxed.cif,-0.00029575452,-0.1910942867510341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al4Ga5Ag2_gen_7709_relaxed__1_relaxed.cif,-0.050063685,Al4Ga5Ag2_gen_7709_relaxed__1,7.636363636363637,1.610913195151759
CrystalLLM-with-sg,formula_Ba4LaSmScSnSe10_gen_7604_relaxed__1_relaxed.cif,1.0123684,-2.373016877691637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4LaSmScSnSe10_gen_7604_relaxed__1_relaxed.cif,-1.7718333,Ba4LaSmScSnSe10_gen_7604_relaxed__1,3.1,1.5132745950421558
CrystalLLM-with-sg,formula_Ba(SrHg3)2_gen_6598_relaxed__1_relaxed.cif,-0.0006779134,-0.6904863793704814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(SrHg3)2_gen_6598_relaxed__1_relaxed.cif,-0.4259276,Ba(SrHg3)2_gen_6598_relaxed__1,5.25,1.984313483298443
CrystalLLM-with-sg,formula_AlHS2_gen_8680_relaxed__1_relaxed.cif,0.999962,-0.835748765387539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlHS2_gen_8680_relaxed__1_relaxed.cif,-0.9727372,AlHS2_gen_8680_relaxed__1,2.0,1.118033988749895
CrystalLLM-with-sg,formula_Ag2Te2S3Cl5_gen_1700_relaxed__1_relaxed.cif,1.0010754,-0.801491826038695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2Te2S3Cl5_gen_1700_relaxed__1_relaxed.cif,-0.57397854,Ag2Te2S3Cl5_gen_1700_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Al2GaCuO5_gen_494_relaxed__1_relaxed.cif,0.043571543,-1.1826600971627004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2GaCuO5_gen_494_relaxed__1_relaxed.cif,-1.8324012,Al2GaCuO5_gen_494_relaxed__1,2.5555555555555554,0.9558139185602919
CrystalLLM-with-sg,formula_AgPdF6_gen_4947_relaxed__1_relaxed.cif,0.00074346736,-2.131764660974484e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgPdF6_gen_4947_relaxed__1_relaxed.cif,-1.5486988,AgPdF6_gen_4947_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_BeHgTe2_gen_7068_relaxed__1_relaxed.cif,0.99930525,-0.1661695181413073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeHgTe2_gen_7068_relaxed__1_relaxed.cif,-0.3247341,BeHgTe2_gen_7068_relaxed__1,2.25,0.82915619758885
CrystalLLM-with-sg,formula_Ba4CuSeI2_gen_1496_relaxed__1_relaxed.cif,0.99472857,-0.3017469626367912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4CuSeI2_gen_1496_relaxed__1_relaxed.cif,-1.3753166,Ba4CuSeI2_gen_1496_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_Ba6HgPt3I2_gen_6862_relaxed__1_relaxed.cif,0.0024037845,-0.3895337962342108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6HgPt3I2_gen_6862_relaxed__1_relaxed.cif,-0.7400986,Ba6HgPt3I2_gen_6862_relaxed__1,3.3333333333333335,2.449489742783178
CrystalLLM-with-sg,formula_Ba2Zn4Ag3Hg_gen_9326_relaxed__1_relaxed.cif,-0.0010929666,-4.4340401431014486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Zn4Ag3Hg_gen_9326_relaxed__1_relaxed.cif,-0.28220043,Ba2Zn4Ag3Hg_gen_9326_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_Bi5(PSe4)3_gen_2410_relaxed__1_relaxed.cif,1.0000405,-0.0451673398063947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi5(PSe4)3_gen_2410_relaxed__1_relaxed.cif,-0.3318959,Bi5(PSe4)3_gen_2410_relaxed__1,2.05,0.804673846971554
CrystalLLM-with-sg,formula_Ba3SrHg_gen_11399_relaxed__1_relaxed.cif,1.0008191,-0.7229243890349129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3SrHg_gen_11399_relaxed__1_relaxed.cif,-0.252564,Ba3SrHg_gen_11399_relaxed__1,2.8,1.9390719429665315
CrystalLLM-with-sg,formula_BaMgTl2Pb_gen_3616_relaxed__1_relaxed.cif,-0.0011481568,-1.0101931839026028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaMgTl2Pb_gen_3616_relaxed__1_relaxed.cif,-0.37036663,BaMgTl2Pb_gen_3616_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Ba2SrCu_gen_5926_relaxed__1_relaxed.cif,0.00093369186,-1.5418335455840062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2SrCu_gen_5926_relaxed__1_relaxed.cif,-0.035602346,Ba2SrCu_gen_5926_relaxed__1,4.857142857142857,1.4568627181693672
CrystalLLM-with-sg,formula_BiRh2Pb_gen_11576_relaxed__1_relaxed.cif,0.00011384487,-1.679801858261908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiRh2Pb_gen_11576_relaxed__1_relaxed.cif,0.15144813,BiRh2Pb_gen_11576_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba3Sr5_gen_740_relaxed__1_relaxed.cif,-0.001658842,-0.2055282332242735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Sr5_gen_740_relaxed__1_relaxed.cif,-0.07359125,Ba3Sr5_gen_740_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ag4SCl3_gen_658_relaxed__1_relaxed.cif,0.001448866,-3.61712185803344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag4SCl3_gen_658_relaxed__1_relaxed.cif,-0.3090954,Ag4SCl3_gen_658_relaxed__1,4.2,2.749545416973504
CrystalLLM-with-sg,formula_BaNa2Ca_gen_1857_relaxed__1_relaxed.cif,-0.0035586506,-1.0973621111915517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNa2Ca_gen_1857_relaxed__1_relaxed.cif,-0.01952219,BaNa2Ca_gen_1857_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_BaLi(CuAu)2_gen_144_relaxed__1_relaxed.cif,-0.0018169805,-9.83101274664432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi(CuAu)2_gen_144_relaxed__1_relaxed.cif,-0.4048205,BaLi(CuAu)2_gen_144_relaxed__1,7.0,4.281744192888376
CrystalLLM-with-sg,formula_Al7Rh5_gen_8239_relaxed__1_relaxed.cif,0.00091823936,-0.8730482616044661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al7Rh5_gen_8239_relaxed__1_relaxed.cif,-0.723333,Al7Rh5_gen_8239_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_BH8O6F_gen_1453_relaxed__1_relaxed.cif,0.9983567,-0.9367953052333566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BH8O6F_gen_1453_relaxed__1_relaxed.cif,-1.3950099,BH8O6F_gen_1453_relaxed__1,1.3333333333333333,0.6666666666666666
CrystalLLM-with-sg,formula_Ag2Sn_gen_7912_relaxed__1_relaxed.cif,0.0006459281,-1.4904810060570246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2Sn_gen_7912_relaxed__1_relaxed.cif,0.05835755,Ag2Sn_gen_7912_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ca2AgPd_gen_2477_relaxed__1_relaxed.cif,-0.0017065778,-8.274454742258503e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2AgPd_gen_2477_relaxed__1_relaxed.cif,-0.5168319,Ca2AgPd_gen_2477_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba4Au_gen_7265_relaxed__1_relaxed.cif,0.0008716434,-0.0031702723921452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4Au_gen_7265_relaxed__1_relaxed.cif,-0.7775159,Ba4Au_gen_7265_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_BaCaEu2_gen_11636_relaxed__1_relaxed.cif,-0.0019806996,-0.0594959325149556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCaEu2_gen_11636_relaxed__1_relaxed.cif,0.029650599,BaCaEu2_gen_11636_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Be_gen_4763_relaxed__1_relaxed.cif,-0.0033703223,-4.72832545455938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be_gen_4763_relaxed__1_relaxed.cif,0.018895596,Be_gen_4763_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_BiCl5_gen_5508_relaxed__1_relaxed.cif,0.9998177,-0.9293810754735442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiCl5_gen_5508_relaxed__1_relaxed.cif,-1.2611332,BiCl5_gen_5508_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_BaH4_gen_7658_relaxed__1_relaxed.cif,1.0006044,-9.401215241357814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaH4_gen_7658_relaxed__1_relaxed.cif,-0.5014194,BaH4_gen_7658_relaxed__1,3.125,2.2043990110685496
CrystalLLM-with-sg,formula_Ba2CdPd4Pb3_gen_856_relaxed__1_relaxed.cif,-7.357076e-05,-0.8608401316317548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CdPd4Pb3_gen_856_relaxed__1_relaxed.cif,-0.53234625,Ba2CdPd4Pb3_gen_856_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_BaOsO5_gen_1244_relaxed__1_relaxed.cif,-0.0040219165,-10.574551807975345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaOsO5_gen_1244_relaxed__1_relaxed.cif,-0.84833694,BaOsO5_gen_1244_relaxed__1,3.3333333333333335,4.027681991198191
CrystalLLM-with-sg,formula_Al3Se4_gen_2397_relaxed__1_relaxed.cif,0.00037914515,-3.6305490267999176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Se4_gen_2397_relaxed__1_relaxed.cif,-0.26304924,Al3Se4_gen_2397_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_BaBiS2F_gen_9837_relaxed__1_relaxed.cif,0.99008334,-0.2097182222627137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaBiS2F_gen_9837_relaxed__1_relaxed.cif,-1.9468478,BaBiS2F_gen_9837_relaxed__1,1.8,0.7483314773547883
CrystalLLM-with-sg,formula_B6W5_gen_3819_relaxed__1_relaxed.cif,0.0017389581,-0.0603583569727079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_B6W5_gen_3819_relaxed__1_relaxed.cif,-0.39139068,B6W5_gen_3819_relaxed__1,4.142857142857143,2.6418917155581325
CrystalLLM-with-sg,formula_Ag2GeAu3_gen_11842_relaxed__1_relaxed.cif,0.0014679879,-0.6924703472034817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2GeAu3_gen_11842_relaxed__1_relaxed.cif,0.01538685,Ag2GeAu3_gen_11842_relaxed__1,4.916666666666667,1.8911342863183696
CrystalLLM-with-sg,formula_Ba2Si3Rh_gen_10558_relaxed__1_relaxed.cif,0.00033593178,-0.1188383197024415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Si3Rh_gen_10558_relaxed__1_relaxed.cif,-0.5765199,Ba2Si3Rh_gen_10558_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ba2SrHg_gen_8236_relaxed__1_relaxed.cif,-0.002543155,-0.2583183120401707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2SrHg_gen_8236_relaxed__1_relaxed.cif,-0.2818683,Ba2SrHg_gen_8236_relaxed__1,7.2,0.9797958971132714
CrystalLLM-with-sg,formula_AsS(ICl)2_gen_11989_relaxed__1_relaxed.cif,1.0011609,-0.2833394890664396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsS(ICl)2_gen_11989_relaxed__1_relaxed.cif,-0.7138561,AsS(ICl)2_gen_11989_relaxed__1,1.3333333333333333,0.6236095644623235
CrystalLLM-with-sg,formula_Ca(NiSn)2_gen_3893_relaxed__1_relaxed.cif,0.00019929558,-0.925726581242708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(NiSn)2_gen_3893_relaxed__1_relaxed.cif,-0.4125389,Ca(NiSn)2_gen_3893_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Al5(Ga6Sn)2_gen_7148_relaxed__1_relaxed.cif,-4.2952597e-06,-0.0185949485514752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al5(Ga6Sn)2_gen_7148_relaxed__1_relaxed.cif,-0.045881733,Al5(Ga6Sn)2_gen_7148_relaxed__1,5.714285714285714,1.2777531299998799
CrystalLLM-with-sg,formula_Ba2Sn(HgO3)2_gen_6709_relaxed__1_relaxed.cif,0.76882756,-2.967709699570359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sn(HgO3)2_gen_6709_relaxed__1_relaxed.cif,-1.9695432,Ba2Sn(HgO3)2_gen_6709_relaxed__1,3.5,2.362907813126304
CrystalLLM-with-sg,formula_AgAu3_gen_570_relaxed__1_relaxed.cif,0.00011795014,-6.807903900993701e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgAu3_gen_570_relaxed__1_relaxed.cif,-0.030823916,AgAu3_gen_570_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba3CaRh_gen_11824_relaxed__1_relaxed.cif,-0.0012762398,-1.6846767168192978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3CaRh_gen_11824_relaxed__1_relaxed.cif,-0.06921215,Ba3CaRh_gen_11824_relaxed__1,4.4,2.3323807579381204
CrystalLLM-with-sg,formula_Ca2CeTaN4_gen_8022_relaxed__1_relaxed.cif,0.99705815,-4.277868277773203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2CeTaN4_gen_8022_relaxed__1_relaxed.cif,-1.4181428,Ca2CeTaN4_gen_8022_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_BaYO_gen_3319_relaxed__1_relaxed.cif,-0.001271259,-0.239151358793427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaYO_gen_3319_relaxed__1_relaxed.cif,-2.097031,BaYO_gen_3319_relaxed__1,2.3333333333333335,0.9428090415820635
CrystalLLM-with-sg,formula_Al2Zn5Au4_gen_11969_relaxed__1_relaxed.cif,0.00019635633,-0.0526022609197104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Zn5Au4_gen_11969_relaxed__1_relaxed.cif,-0.24424797,Al2Zn5Au4_gen_11969_relaxed__1,6.466666666666667,1.2578641509408803
CrystalLLM-with-sg,formula_Ba4TlAg_gen_2934_relaxed__1_relaxed.cif,-0.0021266043,-0.0729181507938788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4TlAg_gen_2934_relaxed__1_relaxed.cif,-0.37544918,Ba4TlAg_gen_2934_relaxed__1,4.0,1.0
CrystalLLM-with-sg,formula_Al2V3Ga5Mo6_gen_1554_relaxed__1_relaxed.cif,0.0005910136,-0.1401584038762043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2V3Ga5Mo6_gen_1554_relaxed__1_relaxed.cif,-0.18545325,Al2V3Ga5Mo6_gen_1554_relaxed__1,5.928571428571429,2.086154552358605
CrystalLLM-with-sg,formula_AgPd3S_gen_3442_relaxed__1_relaxed.cif,0.0012265481,-2.111247488381223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgPd3S_gen_3442_relaxed__1_relaxed.cif,-0.36343142,AgPd3S_gen_3442_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_BaSrSe2_gen_3066_relaxed__1_relaxed.cif,0.99994946,-0.6678974448315548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrSe2_gen_3066_relaxed__1_relaxed.cif,-1.9161203,BaSrSe2_gen_3066_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ca2Ga3Cu4Pb_gen_6942_relaxed__1_relaxed.cif,-0.0015641563,-3.096136752152629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Ga3Cu4Pb_gen_6942_relaxed__1_relaxed.cif,-0.07280757,Ca2Ga3Cu4Pb_gen_6942_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_AlSi3_gen_3943_relaxed__1_relaxed.cif,-8.786097e-05,-2.262950691995279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlSi3_gen_3943_relaxed__1_relaxed.cif,0.35996744,AlSi3_gen_3943_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba2Sr2Rh_gen_203_relaxed__1_relaxed.cif,-0.0015779957,-1.6001638841997492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sr2Rh_gen_203_relaxed__1_relaxed.cif,-0.11834954,Ba2Sr2Rh_gen_203_relaxed__1,6.8,1.469693845669907
CrystalLLM-with-sg,formula_Ba5Ir4_gen_11380_relaxed__1_relaxed.cif,0.0001462698,-5.692127843517494e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Ir4_gen_11380_relaxed__1_relaxed.cif,-0.18539737,Ba5Ir4_gen_11380_relaxed__1,1.875,0.9270248108869579
CrystalLLM-with-sg,formula_Ba6CdGe(PBr)2_gen_2750_relaxed__1_relaxed.cif,0.9977523,-1.924910831144912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6CdGe(PBr)2_gen_2750_relaxed__1_relaxed.cif,-0.87005126,Ba6CdGe(PBr)2_gen_2750_relaxed__1,2.4444444444444446,0.49690399499995325
CrystalLLM-with-sg,formula_Ba4(AlGa)3_gen_10910_relaxed__1_relaxed.cif,-0.001266975,-0.004739151242894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4(AlGa)3_gen_10910_relaxed__1_relaxed.cif,-0.3376577,Ba4(AlGa)3_gen_10910_relaxed__1,5.857142857142857,2.030381486221699
CrystalLLM-with-sg,formula_Ba2CaNi2_gen_10135_relaxed__1_relaxed.cif,-0.0016500764,-0.8852471352694717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CaNi2_gen_10135_relaxed__1_relaxed.cif,0.04896064,Ba2CaNi2_gen_10135_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Ba3Yb2SbO8_gen_314_relaxed__1_relaxed.cif,0.9963951,-3.825485183129081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Yb2SbO8_gen_314_relaxed__1_relaxed.cif,-2.493228,Ba3Yb2SbO8_gen_314_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_BaCuBr4_gen_744_relaxed__1_relaxed.cif,0.9982492,-0.9332685846612137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCuBr4_gen_744_relaxed__1_relaxed.cif,-1.565064,BaCuBr4_gen_744_relaxed__1,2.6666666666666665,2.6246692913372707
CrystalLLM-with-sg,formula_BaTmPdSe3_gen_4995_relaxed__1_relaxed.cif,0.9985677,-2.6949131616382545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTmPdSe3_gen_4995_relaxed__1_relaxed.cif,-1.6719946,BaTmPdSe3_gen_4995_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_BaAl2Pd3_gen_513_relaxed__1_relaxed.cif,0.00032666698,-9.31598021679018e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAl2Pd3_gen_513_relaxed__1_relaxed.cif,-0.79623437,BaAl2Pd3_gen_513_relaxed__1,7.0,5.0
CrystalLLM-with-sg,formula_Ba4(TlAg)3_gen_9646_relaxed__1_relaxed.cif,-0.0020109862,-0.0533056336216764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4(TlAg)3_gen_9646_relaxed__1_relaxed.cif,-0.3389187,Ba4(TlAg)3_gen_9646_relaxed__1,5.0,2.581988897471611
CrystalLLM-with-sg,formula_Ag3Sb3S7I_gen_3852_relaxed__1_relaxed.cif,0.9994211,-0.0711418331385479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3Sb3S7I_gen_3852_relaxed__1_relaxed.cif,-0.36949828,Ag3Sb3S7I_gen_3852_relaxed__1,2.0,0.8770580193070292
CrystalLLM-with-sg,formula_Ca2CoSi4Pt3_gen_6963_relaxed__1_relaxed.cif,-9.3214214e-05,-0.1077966132485555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2CoSi4Pt3_gen_6963_relaxed__1_relaxed.cif,-0.79575527,Ca2CoSi4Pt3_gen_6963_relaxed__1,6.222222222222222,4.210510071443648
CrystalLLM-with-sg,formula_BAsPbO5_gen_1023_relaxed__1_relaxed.cif,0.9989865,-1.2007557467909675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BAsPbO5_gen_1023_relaxed__1_relaxed.cif,-2.0604084,BAsPbO5_gen_1023_relaxed__1,1.7142857142857142,0.880630571852711
CrystalLLM-with-sg,formula_Al2Hg5Au3_gen_2884_relaxed__1_relaxed.cif,0.00048001856,-0.3348084328443257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Hg5Au3_gen_2884_relaxed__1_relaxed.cif,-0.05685714,Al2Hg5Au3_gen_2884_relaxed__1,5.142857142857143,1.2453996981544782
CrystalLLM-with-sg,formula_BaWN3_gen_4019_relaxed__1_relaxed.cif,0.99965453,-0.7702553744925018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaWN3_gen_4019_relaxed__1_relaxed.cif,-1.0774546,BaWN3_gen_4019_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_BiHRh3_gen_158_relaxed__1_relaxed.cif,-0.0026751384,1.0745577084498477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiHRh3_gen_158_relaxed__1_relaxed.cif,-0.0079191625,BiHRh3_gen_158_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Ba(LiBi)2_gen_11972_relaxed__1_relaxed.cif,0.0016071498,-5.474561189686445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(LiBi)2_gen_11972_relaxed__1_relaxed.cif,-0.25690353,Ba(LiBi)2_gen_11972_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ba2Be(AsO2)3_gen_7831_relaxed__1_relaxed.cif,0.99851096,-0.1648602155837766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Be(AsO2)3_gen_7831_relaxed__1_relaxed.cif,-2.0181441,Ba2Be(AsO2)3_gen_7831_relaxed__1,1.8461538461538463,0.9483713850721502
CrystalLLM-with-sg,formula_Ba4InHg3_gen_301_relaxed__1_relaxed.cif,-0.0013506934,-0.014967505688542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4InHg3_gen_301_relaxed__1_relaxed.cif,-0.50611115,Ba4InHg3_gen_301_relaxed__1,5.0,3.22490309931942
CrystalLLM-with-sg,formula_Ba2MgCd3Ga4_gen_118_relaxed__1_relaxed.cif,-0.000794366,-8.72795999654528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2MgCd3Ga4_gen_118_relaxed__1_relaxed.cif,-0.28131238,Ba2MgCd3Ga4_gen_118_relaxed__1,5.0,2.6457513110645907
CrystalLLM-with-sg,formula_AlGa_gen_1642_relaxed__1_relaxed.cif,-0.0005930364,-2.1717401825860567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlGa_gen_1642_relaxed__1_relaxed.cif,-0.022692055,AlGa_gen_1642_relaxed__1,7.714285714285714,1.577908716741037
CrystalLLM-with-sg,formula_BaIn3Pd_gen_6334_relaxed__1_relaxed.cif,0.000113952905,-6.313820871724097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaIn3Pd_gen_6334_relaxed__1_relaxed.cif,-0.52602434,BaIn3Pd_gen_6334_relaxed__1,4.0,1.0540925533894598
CrystalLLM-with-sg,formula_BaPdS2_gen_6100_relaxed__1_relaxed.cif,1.0014311,-0.1684466581131742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaPdS2_gen_6100_relaxed__1_relaxed.cif,-1.5110797,BaPdS2_gen_6100_relaxed__1,2.75,1.479019945774904
CrystalLLM-with-sg,formula_BaNaLiAg_gen_11581_relaxed__1_relaxed.cif,-0.001575686,-0.9826216112613138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNaLiAg_gen_11581_relaxed__1_relaxed.cif,-0.12165244,BaNaLiAg_gen_11581_relaxed__1,3.75,2.947456530637899
CrystalLLM-with-sg,formula_BaCaAl2Au5_gen_4343_relaxed__1_relaxed.cif,-9.81316e-05,-0.0115516060488624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCaAl2Au5_gen_4343_relaxed__1_relaxed.cif,-0.6375468,BaCaAl2Au5_gen_4343_relaxed__1,5.555555555555555,1.4989708403591155
CrystalLLM-with-sg,formula_BaAl2Ga3_gen_3185_relaxed__1_relaxed.cif,-0.0008455105,-2.2877599145450653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAl2Ga3_gen_3185_relaxed__1_relaxed.cif,-0.34767908,BaAl2Ga3_gen_3185_relaxed__1,5.6,3.2000000000000006
CrystalLLM-with-sg,formula_Ba3TlV2O8_gen_859_relaxed__1_relaxed.cif,-0.0009626895,-0.0713985004734555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3TlV2O8_gen_859_relaxed__1_relaxed.cif,-2.2748933,Ba3TlV2O8_gen_859_relaxed__1,2.6666666666666665,1.3333333333333333
CrystalLLM-with-sg,formula_AlBi2Au3_gen_10677_relaxed__1_relaxed.cif,9.115413e-05,-0.7393104323261096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlBi2Au3_gen_10677_relaxed__1_relaxed.cif,-0.21730156,AlBi2Au3_gen_10677_relaxed__1,6.0,3.7416573867739413
CrystalLLM-with-sg,formula_BeVCo2_gen_3465_relaxed__1_relaxed.cif,-0.0018553957,-8.949194674687738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeVCo2_gen_3465_relaxed__1_relaxed.cif,-0.31115568,BeVCo2_gen_3465_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Al2In2Pb_gen_10009_relaxed__1_relaxed.cif,7.8983605e-05,-0.9185422999402408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2In2Pb_gen_10009_relaxed__1_relaxed.cif,-0.012968227,Al2In2Pb_gen_10009_relaxed__1,4.6,1.019803902718557
CrystalLLM-with-sg,formula_Ba4GeS2I_gen_9134_relaxed__1_relaxed.cif,0.997296,-1.766885060292136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4GeS2I_gen_9134_relaxed__1_relaxed.cif,-1.7013284,Ba4GeS2I_gen_9134_relaxed__1,3.0,1.3228756555322954
CrystalLLM-with-sg,formula_BeBr2_gen_8400_relaxed__1_relaxed.cif,0.9975152,-0.1448936422626286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeBr2_gen_8400_relaxed__1_relaxed.cif,-1.0756001,BeBr2_gen_8400_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_BaSrAgPb_gen_7294_relaxed__1_relaxed.cif,-0.0019597448,4.35205809372733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrAgPb_gen_7294_relaxed__1_relaxed.cif,-0.05304113,BaSrAgPb_gen_7294_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca2Al3Ag5_gen_4687_relaxed__1_relaxed.cif,1.5467405e-05,-0.7374446682168441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Al3Ag5_gen_4687_relaxed__1_relaxed.cif,-0.23718143,Ca2Al3Ag5_gen_4687_relaxed__1,6.857142857142857,2.4743582965269675
CrystalLLM-with-sg,formula_Ba2CdBi4Pb3_gen_1104_relaxed__1_relaxed.cif,0.0007706061,-0.5616222683428541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CdBi4Pb3_gen_1104_relaxed__1_relaxed.cif,-0.46590048,Ba2CdBi4Pb3_gen_1104_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_AlOF2_gen_4296_relaxed__1_relaxed.cif,0.9988028,-1.9978729631662016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlOF2_gen_4296_relaxed__1_relaxed.cif,-3.0211806,AlOF2_gen_4296_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ag2Pd3Pb2_gen_9831_relaxed__1_relaxed.cif,-0.0010241196,-1.6759397618854976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2Pd3Pb2_gen_9831_relaxed__1_relaxed.cif,0.07831368,Ag2Pd3Pb2_gen_9831_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_BeCuPt2_gen_2186_relaxed__1_relaxed.cif,-0.0020003282,-0.5970502168121031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeCuPt2_gen_2186_relaxed__1_relaxed.cif,-0.38027292,BeCuPt2_gen_2186_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Ba2TlAu7_gen_8311_relaxed__1_relaxed.cif,-0.00016370043,-0.0127614686437285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2TlAu7_gen_8311_relaxed__1_relaxed.cif,-0.3678642,Ba2TlAu7_gen_8311_relaxed__1,6.5,1.5811388300841898
CrystalLLM-with-sg,formula_BaLa2Tl9_gen_11859_relaxed__1_relaxed.cif,-0.00046320632,-0.3289113486864056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLa2Tl9_gen_11859_relaxed__1_relaxed.cif,-0.32829374,BaLa2Tl9_gen_11859_relaxed__1,4.571428571428571,1.1780301787479033
CrystalLLM-with-sg,formula_Ba2TaInN4_gen_2705_relaxed__1_relaxed.cif,0.0004876703,-1.93730840123108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2TaInN4_gen_2705_relaxed__1_relaxed.cif,-0.37723416,Ba2TaInN4_gen_2705_relaxed__1,6.285714285714286,7.553888037944163
CrystalLLM-with-sg,formula_Al2Cd_gen_10100_relaxed__1_relaxed.cif,-0.0012532622,-0.0667059989918342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2Cd_gen_10100_relaxed__1_relaxed.cif,0.11469987,Al2Cd_gen_10100_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba3Sc5VO11_gen_7757_relaxed__1_relaxed.cif,0.99937,-5.617879284492867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Sc5VO11_gen_7757_relaxed__1_relaxed.cif,-3.1132557,Ba3Sc5VO11_gen_7757_relaxed__1,2.761904761904762,1.4769583256448402
CrystalLLM-with-sg,formula_Ba2Mn(OsO4)3_gen_4474_relaxed__1_relaxed.cif,1.0179881,-0.0256747973840681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Mn(OsO4)3_gen_4474_relaxed__1_relaxed.cif,-1.508579,Ba2Mn(OsO4)3_gen_4474_relaxed__1,1.9473684210526316,1.5719141603229556
CrystalLLM-with-sg,formula_Be2Nb2AlNi5_gen_4797_relaxed__1_relaxed.cif,-0.0005303025,-1.9218802074809649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2Nb2AlNi5_gen_4797_relaxed__1_relaxed.cif,-0.43645513,Be2Nb2AlNi5_gen_4797_relaxed__1,4.2,2.039607805437114
CrystalLLM-with-sg,formula_Al3Ga2Pb3S10_gen_6781_relaxed__1_relaxed.cif,1.001695,-0.0670342209767294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3Ga2Pb3S10_gen_6781_relaxed__1_relaxed.cif,-0.9545258,Al3Ga2Pb3S10_gen_6781_relaxed__1,2.1666666666666665,0.8333333333333333
CrystalLLM-with-sg,formula_BiOsO4_gen_10342_relaxed__1_relaxed.cif,-0.0040012747,1.0905132066956805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiOsO4_gen_10342_relaxed__1_relaxed.cif,-1.0119622,BiOsO4_gen_10342_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Ba3Te(HO)2_gen_11210_relaxed__1_relaxed.cif,0.99910283,-0.2430707915695141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Te(HO)2_gen_11210_relaxed__1_relaxed.cif,-2.1707263,Ba3Te(HO)2_gen_11210_relaxed__1,2.4,1.3063945294843617
CrystalLLM-with-sg,formula_AsPd2_gen_9340_relaxed__1_relaxed.cif,0.0005759299,-0.7812071550912728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsPd2_gen_9340_relaxed__1_relaxed.cif,-0.36427316,AsPd2_gen_9340_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_BaEuCdHg_gen_4012_relaxed__1_relaxed.cif,-0.00023084506,-0.6407649360078707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaEuCdHg_gen_4012_relaxed__1_relaxed.cif,-0.53277326,BaEuCdHg_gen_4012_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaCaLa2Co_gen_4004_relaxed__1_relaxed.cif,-0.0016251169,-2.3864458774961244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCaLa2Co_gen_4004_relaxed__1_relaxed.cif,0.925043,BaCaLa2Co_gen_4004_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AsPd6Au_gen_7765_relaxed__1_relaxed.cif,0.0008563213,-0.2769308011930457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsPd6Au_gen_7765_relaxed__1_relaxed.cif,-0.10703425,AsPd6Au_gen_7765_relaxed__1,2.8,0.39999999999999997
CrystalLLM-with-sg,formula_AlV4As_gen_1898_relaxed__1_relaxed.cif,-0.00041780993,-4.566650995865749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlV4As_gen_1898_relaxed__1_relaxed.cif,-0.22413683,AlV4As_gen_1898_relaxed__1,5.125,3.3330729064933458
CrystalLLM-with-sg,formula_BaDyI4_gen_9132_relaxed__1_relaxed.cif,0.002160892,-1.0702526873137849e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaDyI4_gen_9132_relaxed__1_relaxed.cif,-1.0419,BaDyI4_gen_9132_relaxed__1,4.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ba8IrO3_gen_3954_relaxed__1_relaxed.cif,-0.0035417378,-0.1357831796716198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8IrO3_gen_3954_relaxed__1_relaxed.cif,-2.2620354,Ba8IrO3_gen_3954_relaxed__1,2.9285714285714284,1.0326308782000686
CrystalLLM-with-sg,formula_AlCu2Ru_gen_7521_relaxed__1_relaxed.cif,0.0009261109,-4.505755871355741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCu2Ru_gen_7521_relaxed__1_relaxed.cif,0.8071425,AlCu2Ru_gen_7521_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_BeSb2HPd6_gen_9455_relaxed__1_relaxed.cif,0.0033436716,-11.71166816685808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeSb2HPd6_gen_9455_relaxed__1_relaxed.cif,-0.7762573,BeSb2HPd6_gen_9455_relaxed__1,2.0,1.1547005383792515
CrystalLLM-with-sg,formula_BaSrCd_gen_10930_relaxed__1_relaxed.cif,-0.0014007911,-0.0542645049673879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrCd_gen_10930_relaxed__1_relaxed.cif,-0.23682258,BaSrCd_gen_10930_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_Ba2Sb2Au_gen_3612_relaxed__1_relaxed.cif,-0.0002613254,-9.414764271982072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sb2Au_gen_3612_relaxed__1_relaxed.cif,-0.9324962,Ba2Sb2Au_gen_3612_relaxed__1,3.2,2.315167380558045
CrystalLLM-with-sg,formula_Ba2CeZnSe5_gen_1504_relaxed__1_relaxed.cif,0.99902976,-0.7723510897332551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CeZnSe5_gen_1504_relaxed__1_relaxed.cif,-1.467674,Ba2CeZnSe5_gen_1504_relaxed__1,3.3333333333333335,2.494438257849294
CrystalLLM-with-sg,formula_Ba2SrGa_gen_6744_relaxed__1_relaxed.cif,-0.001504913,-1.1373151669139363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2SrGa_gen_6744_relaxed__1_relaxed.cif,0.014448136,Ba2SrGa_gen_6744_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba8Na2Rh3_gen_6421_relaxed__1_relaxed.cif,0.0021715239,-0.0036540266166311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8Na2Rh3_gen_6421_relaxed__1_relaxed.cif,-0.08539891,Ba8Na2Rh3_gen_6421_relaxed__1,2.25,1.0103629710818451
CrystalLLM-with-sg,formula_Ba4Pd2PtO8_gen_10333_relaxed__1_relaxed.cif,0.99962234,-0.2644408646244803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4Pd2PtO8_gen_10333_relaxed__1_relaxed.cif,-1.7133951,Ba4Pd2PtO8_gen_10333_relaxed__1,2.5625,1.7666617531378213
CrystalLLM-with-sg,formula_AlCd_gen_4266_relaxed__1_relaxed.cif,-0.00032190606,-2.4729598717428822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCd_gen_4266_relaxed__1_relaxed.cif,0.19212446,AlCd_gen_4266_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ag11SbAu7_gen_7876_relaxed__1_relaxed.cif,-9.784475e-05,-0.0135373157168456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag11SbAu7_gen_7876_relaxed__1_relaxed.cif,0.0016685277,Ag11SbAu7_gen_7876_relaxed__1,10.117647058823529,1.7783784068036441
CrystalLLM-with-sg,formula_Ba2Sn2Hg2Sb3_gen_8985_relaxed__1_relaxed.cif,0.9967983,-0.0353089964966639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sn2Hg2Sb3_gen_8985_relaxed__1_relaxed.cif,-1.4305618,Ba2Sn2Hg2Sb3_gen_8985_relaxed__1,2.2222222222222223,1.7177360926378118
CrystalLLM-with-sg,formula_BaLi2Cu_gen_4533_relaxed__1_relaxed.cif,-0.0017505996,-2.203935649603225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi2Cu_gen_4533_relaxed__1_relaxed.cif,0.11464319,BaLi2Cu_gen_4533_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Bi(PdPb)3_gen_6589_relaxed__1_relaxed.cif,-0.001065895,-0.0275571523581602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi(PdPb)3_gen_6589_relaxed__1_relaxed.cif,-0.23574112,Bi(PdPb)3_gen_6589_relaxed__1,5.75,1.7853571071357126
CrystalLLM-with-sg,formula_AgSO4_gen_4796_relaxed__1_relaxed.cif,-0.00042582303,-0.5562447648024199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgSO4_gen_4796_relaxed__1_relaxed.cif,-1.3737638,AgSO4_gen_4796_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_BaCu3Si2_gen_9574_relaxed__1_relaxed.cif,-0.00037830323,-0.5719070045434835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCu3Si2_gen_9574_relaxed__1_relaxed.cif,-0.35350835,BaCu3Si2_gen_9574_relaxed__1,6.4,4.8
CrystalLLM-with-sg,formula_AlTl2F5_gen_9488_relaxed__1_relaxed.cif,1.0017959,4.162983067469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlTl2F5_gen_9488_relaxed__1_relaxed.cif,-3.0688133,AlTl2F5_gen_9488_relaxed__1,4.0,3.8078865529319543
CrystalLLM-with-sg,formula_AlHgAsI6_gen_4345_relaxed__1_relaxed.cif,0.996663,-0.1052576415067388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlHgAsI6_gen_4345_relaxed__1_relaxed.cif,-0.6226429,AlHgAsI6_gen_4345_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_AsP2SBr7_gen_5604_relaxed__1_relaxed.cif,0.9988886,-0.2069033736725059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsP2SBr7_gen_5604_relaxed__1_relaxed.cif,-0.50560665,AsP2SBr7_gen_5604_relaxed__1,1.4,0.66332495807108
CrystalLLM-with-sg,formula_Ag3Hg5S8_gen_10759_relaxed__1_relaxed.cif,0.99802685,-0.2930397139951451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3Hg5S8_gen_10759_relaxed__1_relaxed.cif,-0.258868,Ag3Hg5S8_gen_10759_relaxed__1,2.2941176470588234,1.0718157151934469
CrystalLLM-with-sg,formula_Ca2CuHg_gen_11102_relaxed__1_relaxed.cif,-0.0020059682,-1.968427889082584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2CuHg_gen_11102_relaxed__1_relaxed.cif,-0.2463113,Ca2CuHg_gen_11102_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_BaLa3CrSb2O5_gen_2698_relaxed__1_relaxed.cif,0.9995103,-4.136210064109448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLa3CrSb2O5_gen_2698_relaxed__1_relaxed.cif,-2.4753325,BaLa3CrSb2O5_gen_2698_relaxed__1,1.9090909090909092,0.7925270806437588
CrystalLLM-with-sg,formula_BaGa4Ge3_gen_5286_relaxed__1_relaxed.cif,0.0005017333,-1.2438476217615693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaGa4Ge3_gen_5286_relaxed__1_relaxed.cif,-0.26941296,BaGa4Ge3_gen_5286_relaxed__1,6.75,3.6314597615834874
CrystalLLM-with-sg,formula_BaLaZnAs3_gen_10620_relaxed__1_relaxed.cif,2.8509647e-05,-0.9999693875803568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLaZnAs3_gen_10620_relaxed__1_relaxed.cif,-0.8575858,BaLaZnAs3_gen_10620_relaxed__1,4.0,1.0690449676496976
CrystalLLM-with-sg,formula_Ba2NdHfO6_gen_3580_relaxed__1_relaxed.cif,0.056174345,-14.041260245582713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2NdHfO6_gen_3580_relaxed__1_relaxed.cif,-1.7602547,Ba2NdHfO6_gen_3580_relaxed__1,2.857142857142857,2.4743582965269675
CrystalLLM-with-sg,formula_BaPb3Br8_gen_5675_relaxed__1_relaxed.cif,0.9987713,-0.8344620104087798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaPb3Br8_gen_5675_relaxed__1_relaxed.cif,-1.2722468,BaPb3Br8_gen_5675_relaxed__1,3.090909090909091,1.6211413181933643
CrystalLLM-with-sg,formula_Al(HCl2)3_gen_4971_relaxed__1_relaxed.cif,0.9993584,-1.0716838114363227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al(HCl2)3_gen_4971_relaxed__1_relaxed.cif,-1.1389009,Al(HCl2)3_gen_4971_relaxed__1,1.1818181818181819,0.38569460791993504
CrystalLLM-with-sg,formula_AuI6Br11_gen_3913_relaxed__1_relaxed.cif,4.9423426e-05,-0.2717082796292276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AuI6Br11_gen_3913_relaxed__1_relaxed.cif,-0.4434812,AuI6Br11_gen_3913_relaxed__1,1.5333333333333334,0.4988876515698588
CrystalLLM-with-sg,formula_AlAgBi2S5_gen_1462_relaxed__1_relaxed.cif,1.0007414,-0.2553553331553765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlAgBi2S5_gen_1462_relaxed__1_relaxed.cif,-0.7125219,AlAgBi2S5_gen_1462_relaxed__1,2.0555555555555554,1.2680791345014808
CrystalLLM-with-sg,formula_BeAlAu2_gen_5012_relaxed__1_relaxed.cif,5.9343874e-05,2.8191275061594293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeAlAu2_gen_5012_relaxed__1_relaxed.cif,-0.24930991,BeAlAu2_gen_5012_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_BaSnTeO6_gen_9435_relaxed__1_relaxed.cif,0.9986732,-0.01240938735702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSnTeO6_gen_9435_relaxed__1_relaxed.cif,-2.24059,BaSnTeO6_gen_9435_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Ba4InPt_gen_2284_relaxed__1_relaxed.cif,0.0019045845,-8.397520268183419e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4InPt_gen_2284_relaxed__1_relaxed.cif,-0.48103562,Ba4InPt_gen_2284_relaxed__1,3.0,2.160246899469287
CrystalLLM-with-sg,formula_BaSr6Ca_gen_1681_relaxed__1_relaxed.cif,-0.0019061081,-1.3061283009491642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr6Ca_gen_1681_relaxed__1_relaxed.cif,-0.0022049248,BaSr6Ca_gen_1681_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Ba8Te4PBr3_gen_2681_relaxed__1_relaxed.cif,0.9984132,-2.2497465862685746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8Te4PBr3_gen_2681_relaxed__1_relaxed.cif,-1.0962905,Ba8Te4PBr3_gen_2681_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ba3Hg2_gen_8510_relaxed__1_relaxed.cif,-9.883568e-05,-0.1037082945624537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Hg2_gen_8510_relaxed__1_relaxed.cif,-0.5579872,Ba3Hg2_gen_8510_relaxed__1,3.8333333333333335,2.4776781245530843
CrystalLLM-with-sg,formula_BaNaCd2Au_gen_864_relaxed__1_relaxed.cif,-0.0025137216,-1.1732696757306844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNaCd2Au_gen_864_relaxed__1_relaxed.cif,-0.40666002,BaNaCd2Au_gen_864_relaxed__1,4.0,1.8516401995451028
CrystalLLM-with-sg,formula_Ca2Ag2SnCl10_gen_952_relaxed__1_relaxed.cif,1.0020232,-0.251006465906622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Ag2SnCl10_gen_952_relaxed__1_relaxed.cif,-1.7906495,Ca2Ag2SnCl10_gen_952_relaxed__1,3.5384615384615383,1.0088366960464616
CrystalLLM-with-sg,formula_Ba4V4N7O3_gen_4380_relaxed__1_relaxed.cif,0.9972775,-0.0787707286037755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4V4N7O3_gen_4380_relaxed__1_relaxed.cif,-1.2531004,Ba4V4N7O3_gen_4380_relaxed__1,2.45,1.6575584454250776
CrystalLLM-with-sg,formula_AlZnC_gen_2638_relaxed__1_relaxed.cif,0.000476636,-1.7915878348737118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlZnC_gen_2638_relaxed__1_relaxed.cif,0.29071203,AlZnC_gen_2638_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Ba2PtRhN_gen_7616_relaxed__1_relaxed.cif,-0.0022901148,-7.508234651190368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2PtRhN_gen_7616_relaxed__1_relaxed.cif,0.14773855,Ba2PtRhN_gen_7616_relaxed__1,4.8,4.069397989875161
CrystalLLM-with-sg,formula_BaCdInPt2_gen_9847_relaxed__1_relaxed.cif,-0.00066410005,-1.9224656277700165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCdInPt2_gen_9847_relaxed__1_relaxed.cif,-0.24191993,BaCdInPt2_gen_9847_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ag2BiAu_gen_1325_relaxed__1_relaxed.cif,-0.0011036918,-0.9036042977020284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2BiAu_gen_1325_relaxed__1_relaxed.cif,0.0034252554,Ag2BiAu_gen_1325_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_BaAg2(HgH3)2_gen_8498_relaxed__1_relaxed.cif,0.998098,-1.259819162461487e-06,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaAg2(HgH3)2_gen_8498_relaxed__1_relaxed.cif,-0.16623011,BaAg2(HgH3)2_gen_8498_relaxed__1,2.3636363636363638,2.346088709193444
CrystalLLM-with-sg,formula_Ba4SmTe5_gen_1963_relaxed__1_relaxed.cif,0.00015004724,-0.762372183192782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4SmTe5_gen_1963_relaxed__1_relaxed.cif,-1.3978633,Ba4SmTe5_gen_1963_relaxed__1,3.6,0.8
CrystalLLM-with-sg,formula_Ca2ErAgSe4_gen_5145_relaxed__1_relaxed.cif,0.00037154183,-4.957546298227255e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2ErAgSe4_gen_5145_relaxed__1_relaxed.cif,-1.7221017,Ca2ErAgSe4_gen_5145_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba_gen_10672_relaxed__1_relaxed.cif,-0.0018874891,-4.0221986618170015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba_gen_10672_relaxed__1_relaxed.cif,-0.39846408,Ba_gen_10672_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba8H3N_gen_5747_relaxed__1_relaxed.cif,0.9976952,-0.0646532877961248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8H3N_gen_5747_relaxed__1_relaxed.cif,-0.62662375,Ba8H3N_gen_5747_relaxed__1,2.5714285714285716,1.4982983545287878
CrystalLLM-with-sg,formula_Ba3Sr2CaAu_gen_2761_relaxed__1_relaxed.cif,-0.00064914674,-1.6442629149098091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Sr2CaAu_gen_2761_relaxed__1_relaxed.cif,-0.7340168,Ba3Sr2CaAu_gen_2761_relaxed__1,3.4285714285714284,0.7284313590846836
CrystalLLM-with-sg,formula_AgGe7_gen_9092_relaxed__1_relaxed.cif,-0.00046154857,-1.1046482730783616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgGe7_gen_9092_relaxed__1_relaxed.cif,0.21504334,AgGe7_gen_9092_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ca13Zn6_gen_10145_relaxed__1_relaxed.cif,-0.0015751459,-0.0116813153483929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca13Zn6_gen_10145_relaxed__1_relaxed.cif,-0.21897136,Ca13Zn6_gen_10145_relaxed__1,3.6666666666666665,1.2472191289246473
CrystalLLM-with-sg,formula_BaTmP2O7_gen_4034_relaxed__1_relaxed.cif,0.9985707,-0.2525698083327957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTmP2O7_gen_4034_relaxed__1_relaxed.cif,-2.444566,BaTmP2O7_gen_4034_relaxed__1,2.0,1.6733200530681511
CrystalLLM-with-sg,formula_Al2ZnAg11Hg4_gen_9636_relaxed__1_relaxed.cif,0.0010810681,-0.4401152332200521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2ZnAg11Hg4_gen_9636_relaxed__1_relaxed.cif,0.0062779933,Al2ZnAg11Hg4_gen_9636_relaxed__1,6.125,2.2043990110685496
CrystalLLM-with-sg,formula_Ba4Zn_gen_768_relaxed__1_relaxed.cif,-0.0015044287,-0.5579897151943172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4Zn_gen_768_relaxed__1_relaxed.cif,-0.25736952,Ba4Zn_gen_768_relaxed__1,5.714285714285714,2.7105237087157534
CrystalLLM-with-sg,formula_Al2CuO4_gen_10954_relaxed__1_relaxed.cif,-0.0020517558,-9.521126242364955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2CuO4_gen_10954_relaxed__1_relaxed.cif,0.37641189,Al2CuO4_gen_10954_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba(RhPb)2_gen_10506_relaxed__1_relaxed.cif,-0.0012214966,-2.504156288332436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(RhPb)2_gen_10506_relaxed__1_relaxed.cif,-0.2133871,Ba(RhPb)2_gen_10506_relaxed__1,5.0,4.123105625617661
CrystalLLM-with-sg,formula_Ca2(CdSn)5_gen_5996_relaxed__1_relaxed.cif,-0.00061258674,-0.030358588968464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2(CdSn)5_gen_5996_relaxed__1_relaxed.cif,-0.20441371,Ca2(CdSn)5_gen_5996_relaxed__1,6.0,2.29906813420444
CrystalLLM-with-sg,formula_Ba6Na2PdN_gen_6983_relaxed__1_relaxed.cif,-0.0010975376,-6.609089182313132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6Na2PdN_gen_6983_relaxed__1_relaxed.cif,0.7637745,Ba6Na2PdN_gen_6983_relaxed__1,4.714285714285714,0.6998542122237652
CrystalLLM-with-sg,formula_Be5BHAu3O10_gen_9044_relaxed__1_relaxed.cif,1.0036974,-0.061511739260133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be5BHAu3O10_gen_9044_relaxed__1_relaxed.cif,-1.6392393,Be5BHAu3O10_gen_9044_relaxed__1,1.894736842105263,0.7877173445839877
CrystalLLM-with-sg,formula_Ba2TaFeO6_gen_9566_relaxed__1_relaxed.cif,0.000724677,-3.5513638407381283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2TaFeO6_gen_9566_relaxed__1_relaxed.cif,-1.660791,Ba2TaFeO6_gen_9566_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ca2Cd3Rh2_gen_4410_relaxed__1_relaxed.cif,-0.0025086924,-2.5109407645343307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Cd3Rh2_gen_4410_relaxed__1_relaxed.cif,-0.22107446,Ca2Cd3Rh2_gen_4410_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Ba(ReP)2_gen_1246_relaxed__1_relaxed.cif,0.99849224,-2.011721033699368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(ReP)2_gen_1246_relaxed__1_relaxed.cif,-1.0770152,Ba(ReP)2_gen_1246_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_AlCuAgAu_gen_5839_relaxed__1_relaxed.cif,0.0006332025,-1.2250079350896492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCuAgAu_gen_5839_relaxed__1_relaxed.cif,-0.101343945,AlCuAgAu_gen_5839_relaxed__1,5.0,4.0
CrystalLLM-with-sg,formula_BaSrAgO4_gen_11131_relaxed__1_relaxed.cif,-0.0009712428,-1.9673698595992384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrAgO4_gen_11131_relaxed__1_relaxed.cif,-2.1701245,BaSrAgO4_gen_11131_relaxed__1,4.2,0.39999999999999997
CrystalLLM-with-sg,formula_BePtAu2_gen_2755_relaxed__1_relaxed.cif,-0.0005488694,-4.208774932092038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BePtAu2_gen_2755_relaxed__1_relaxed.cif,-0.25753158,BePtAu2_gen_2755_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_BaCrRhPbO8_gen_9240_relaxed__1_relaxed.cif,0.23826034,-1.263459740764106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCrRhPbO8_gen_9240_relaxed__1_relaxed.cif,-1.4647583,BaCrRhPbO8_gen_9240_relaxed__1,2.375,0.9921567416492215
CrystalLLM-with-sg,formula_BaGe3Pt_gen_11044_relaxed__1_relaxed.cif,0.00054775923,-0.025167096149794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaGe3Pt_gen_11044_relaxed__1_relaxed.cif,-0.67140806,BaGe3Pt_gen_11044_relaxed__1,4.076923076923077,1.5423028965971863
CrystalLLM-with-sg,formula_Br3NO_gen_11075_relaxed__1_relaxed.cif,0.0033046901,-0.4018232921546876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Br3NO_gen_11075_relaxed__1_relaxed.cif,0.16871193,Br3NO_gen_11075_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_Ba5Li2(CePd5)2_gen_8409_relaxed__1_relaxed.cif,-0.0010742173,-0.3238962015224179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba5Li2(CePd5)2_gen_8409_relaxed__1_relaxed.cif,-0.6411685,Ba5Li2(CePd5)2_gen_8409_relaxed__1,4.444444444444445,2.290614236454256
CrystalLLM-with-sg,formula_BaPd3Au_gen_10905_relaxed__1_relaxed.cif,-0.00020903721,-1.911694407510358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaPd3Au_gen_10905_relaxed__1_relaxed.cif,-0.3505813,BaPd3Au_gen_10905_relaxed__1,5.6,0.7999999999999999
CrystalLLM-with-sg,formula_BaSrLi_gen_10810_relaxed__1_relaxed.cif,-0.0018160194,-0.0328927394090354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrLi_gen_10810_relaxed__1_relaxed.cif,-0.050089315,BaSrLi_gen_10810_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca2Ce3HfAs6_gen_3392_relaxed__1_relaxed.cif,-0.0036062002,-2.094074265796397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Ce3HfAs6_gen_3392_relaxed__1_relaxed.cif,-0.92284906,Ca2Ce3HfAs6_gen_3392_relaxed__1,3.7142857142857144,0.6998542122237652
CrystalLLM-with-sg,formula_Ba2Sn3Pt_gen_6435_relaxed__1_relaxed.cif,0.0011045747,-0.0227134503076536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sn3Pt_gen_6435_relaxed__1_relaxed.cif,-0.6357598,Ba2Sn3Pt_gen_6435_relaxed__1,5.4,5.953150426454887
CrystalLLM-with-sg,formula_AlNi2Rh_gen_8940_relaxed__1_relaxed.cif,0.00030973554,-3.291604721820061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlNi2Rh_gen_8940_relaxed__1_relaxed.cif,-0.43376935,AlNi2Rh_gen_8940_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_Ca2Bi3Ir_gen_4836_relaxed__1_relaxed.cif,-0.0013530552,-0.0442899231907089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Bi3Ir_gen_4836_relaxed__1_relaxed.cif,-0.34462738,Ca2Bi3Ir_gen_4836_relaxed__1,3.0,1.6733200530681511
CrystalLLM-with-sg,formula_BaMgTlPb_gen_10671_relaxed__1_relaxed.cif,-0.0011467487,-0.0165457570737031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaMgTlPb_gen_10671_relaxed__1_relaxed.cif,-0.67238307,BaMgTlPb_gen_10671_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaLi2AgF8_gen_11193_relaxed__1_relaxed.cif,1.000273,-0.9082263825686764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi2AgF8_gen_11193_relaxed__1_relaxed.cif,-2.960299,BaLi2AgF8_gen_11193_relaxed__1,2.2857142857142856,1.8294640678379568
CrystalLLM-with-sg,formula_Ba4Mg5_gen_10387_relaxed__1_relaxed.cif,-0.001352597,-0.0583821043896023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4Mg5_gen_10387_relaxed__1_relaxed.cif,-0.05325243,Ba4Mg5_gen_10387_relaxed__1,5.0,2.160246899469287
CrystalLLM-with-sg,formula_BaTb2EuI2_gen_10262_relaxed__1_relaxed.cif,0.00018058345,-4.701307883256621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTb2EuI2_gen_10262_relaxed__1_relaxed.cif,-0.77743983,BaTb2EuI2_gen_10262_relaxed__1,6.0,3.0
CrystalLLM-with-sg,formula_Ca2(MgSn)5_gen_5030_relaxed__1_relaxed.cif,-0.0006605759,-0.0283945675121733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2(MgSn)5_gen_5030_relaxed__1_relaxed.cif,-0.2713893,Ca2(MgSn)5_gen_5030_relaxed__1,6.857142857142857,2.849991049037144
CrystalLLM-with-sg,formula_AlZn2Rh_gen_5185_relaxed__1_relaxed.cif,-0.0019153282,-1.0919188267338906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlZn2Rh_gen_5185_relaxed__1_relaxed.cif,-0.026241079,AlZn2Rh_gen_5185_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_AlCu2Ni3H4_gen_1358_relaxed__1_relaxed.cif,-0.0007051006,-18.535119950800794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCu2Ni3H4_gen_1358_relaxed__1_relaxed.cif,0.11922917,AlCu2Ni3H4_gen_1358_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Ag2P6Au_gen_3923_relaxed__1_relaxed.cif,1.0019882,-0.2453407322348045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2P6Au_gen_3923_relaxed__1_relaxed.cif,0.036254525,Ag2P6Au_gen_3923_relaxed__1,2.4444444444444446,0.49690399499995325
CrystalLLM-with-sg,formula_Ba4Ti2VO11_gen_11616_relaxed__1_relaxed.cif,0.99954903,-1.833244290740472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4Ti2VO11_gen_11616_relaxed__1_relaxed.cif,-2.812667,Ba4Ti2VO11_gen_11616_relaxed__1,2.2941176470588234,1.7410174808174992
CrystalLLM-with-sg,formula_Bi6PdPtAu2_gen_9803_relaxed__1_relaxed.cif,-0.0007621087,-0.2405465637500343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi6PdPtAu2_gen_9803_relaxed__1_relaxed.cif,-0.18893807,Bi6PdPtAu2_gen_9803_relaxed__1,5.777777777777778,1.9594657876164885
CrystalLLM-with-sg,formula_Ca2Au_gen_10071_relaxed__1_relaxed.cif,0.0011903606,-4.013205549767021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Au_gen_10071_relaxed__1_relaxed.cif,-0.17412819,Ca2Au_gen_10071_relaxed__1,8.0,5.366563145999495
CrystalLLM-with-sg,formula_Ba(AsPt)2_gen_11451_relaxed__1_relaxed.cif,0.0012355782,3.903659314277551e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(AsPt)2_gen_11451_relaxed__1_relaxed.cif,-0.7360786,Ba(AsPt)2_gen_11451_relaxed__1,3.2,1.469693845669907
CrystalLLM-with-sg,formula_Al2FeOs_gen_1727_relaxed__1_relaxed.cif,-0.0010873377,4.036022921689239e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2FeOs_gen_1727_relaxed__1_relaxed.cif,-0.43078625,Al2FeOs_gen_1727_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_AsAu_gen_9318_relaxed__1_relaxed.cif,0.00042081997,-0.4804675644758292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsAu_gen_9318_relaxed__1_relaxed.cif,0.09712592,AsAu_gen_9318_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca2AgPdPb2_gen_2878_relaxed__1_relaxed.cif,-0.0020818561,-1.0109107122195968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2AgPdPb2_gen_2878_relaxed__1_relaxed.cif,-0.21073431,Ca2AgPdPb2_gen_2878_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Ba3Ga3Si_gen_7255_relaxed__1_relaxed.cif,7.5250864e-05,-0.2322610571587954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Ga3Si_gen_7255_relaxed__1_relaxed.cif,-0.43461388,Ba3Ga3Si_gen_7255_relaxed__1,4.571428571428571,2.5555062599997593
CrystalLLM-with-sg,formula_Ag2Pd_gen_1670_relaxed__1_relaxed.cif,7.008761e-05,7.328687647599747e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2Pd_gen_1670_relaxed__1_relaxed.cif,-0.042261004,Ag2Pd_gen_1670_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_BaCdHg9_gen_89_relaxed__1_relaxed.cif,-0.0011870004,-0.2278476078052345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCdHg9_gen_89_relaxed__1_relaxed.cif,-0.22603919,BaCdHg9_gen_89_relaxed__1,7.7272727272727275,1.7627926754241197
CrystalLLM-with-sg,formula_BaLiSb_gen_11376_relaxed__1_relaxed.cif,0.99901366,-0.9885784396430018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiSb_gen_11376_relaxed__1_relaxed.cif,-0.9802668,BaLiSb_gen_11376_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ba6P3S_gen_6501_relaxed__1_relaxed.cif,0.87990093,-1.912142124914075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba6P3S_gen_6501_relaxed__1_relaxed.cif,-1.278897,Ba6P3S_gen_6501_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_AlAg_gen_5706_relaxed__1_relaxed.cif,0.0007732101,-0.5368448426768507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlAg_gen_5706_relaxed__1_relaxed.cif,-0.03038612,AlAg_gen_5706_relaxed__1,5.5,2.179449471770337
CrystalLLM-with-sg,formula_Ba3PbO_gen_5556_relaxed__1_relaxed.cif,-0.002946712,-0.0602799407140612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3PbO_gen_5556_relaxed__1_relaxed.cif,-1.5013978,Ba3PbO_gen_5556_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_BaSr2CaPd_gen_4163_relaxed__1_relaxed.cif,-0.0012132749,-9.338726915308009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSr2CaPd_gen_4163_relaxed__1_relaxed.cif,-0.3542481,BaSr2CaPd_gen_4163_relaxed__1,4.8,4.069397989875161
CrystalLLM-with-sg,formula_Ba2Li2Cu5Cl11_gen_3030_relaxed__1_relaxed.cif,1.0024462,-0.1244830655299913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Li2Cu5Cl11_gen_3030_relaxed__1_relaxed.cif,-1.59346,Ba2Li2Cu5Cl11_gen_3030_relaxed__1,2.7777777777777777,1.5112745009706048
CrystalLLM-with-sg,formula_Ba2GaIr_gen_2741_relaxed__1_relaxed.cif,0.00012175739,-6.882635461572693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2GaIr_gen_2741_relaxed__1_relaxed.cif,-0.41817155,Ba2GaIr_gen_2741_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_Be(BRh3)2_gen_8842_relaxed__1_relaxed.cif,-0.0010259077,-5.321954416560651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be(BRh3)2_gen_8842_relaxed__1_relaxed.cif,-0.3316505,Be(BRh3)2_gen_8842_relaxed__1,2.6666666666666665,2.211083193570267
CrystalLLM-with-sg,formula_AlCdPb2_gen_5809_relaxed__1_relaxed.cif,0.00030026957,-0.9989559390803326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCdPb2_gen_5809_relaxed__1_relaxed.cif,0.042096555,AlCdPb2_gen_5809_relaxed__1,8.0,2.8284271247461903
CrystalLLM-with-sg,formula_Ba2CeWO6_gen_2151_relaxed__1_relaxed.cif,-0.004071735,-7.290108726746237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CeWO6_gen_2151_relaxed__1_relaxed.cif,-1.2890944,Ba2CeWO6_gen_2151_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_BaCdF4_gen_9097_relaxed__1_relaxed.cif,1.0003824,-2.0471897079076617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCdF4_gen_9097_relaxed__1_relaxed.cif,-3.2542436,BaCdF4_gen_9097_relaxed__1,3.0,2.3804761428476167
CrystalLLM-with-sg,formula_Ba2SrCa_gen_9778_relaxed__1_relaxed.cif,-0.002223935,-0.4145933309815217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2SrCa_gen_9778_relaxed__1_relaxed.cif,-0.06115815,Ba2SrCa_gen_9778_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ba2Zn3Sb4Au_gen_9996_relaxed__1_relaxed.cif,-0.0011640713,-0.6756013519861639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Zn3Sb4Au_gen_9996_relaxed__1_relaxed.cif,-0.5498955,Ba2Zn3Sb4Au_gen_9996_relaxed__1,4.8,1.6
CrystalLLM-with-sg,formula_Ca(PPd2)2_gen_2225_relaxed__1_relaxed.cif,-0.00034032017,-2.409578443108045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(PPd2)2_gen_2225_relaxed__1_relaxed.cif,-0.64905626,Ca(PPd2)2_gen_2225_relaxed__1,5.5,0.8660254037844386
CrystalLLM-with-sg,formula_BaZnF4_gen_2818_relaxed__1_relaxed.cif,0.99895155,-1.6953277003546896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZnF4_gen_2818_relaxed__1_relaxed.cif,-2.833283,BaZnF4_gen_2818_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Ba3Pr(YTe3)2_gen_3711_relaxed__1_relaxed.cif,0.14045484,-2.692696992832539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Pr(YTe3)2_gen_3711_relaxed__1_relaxed.cif,-1.385221,Ba3Pr(YTe3)2_gen_3711_relaxed__1,2.5714285714285716,0.9035079029052513
CrystalLLM-with-sg,formula_Ba4P2F3_gen_2467_relaxed__1_relaxed.cif,1.0008006,-2.3777352170459665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4P2F3_gen_2467_relaxed__1_relaxed.cif,-3.2087507,Ba4P2F3_gen_2467_relaxed__1,3.8333333333333335,1.4624940645653537
CrystalLLM-with-sg,formula_Ba2H3O10_gen_2653_relaxed__1_relaxed.cif,0.9978272,-0.8343023812471729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2H3O10_gen_2653_relaxed__1_relaxed.cif,-1.4200227,Ba2H3O10_gen_2653_relaxed__1,1.6666666666666667,1.5634719199411429
CrystalLLM-with-sg,formula_Ba2NaLi5Au2_gen_10509_relaxed__1_relaxed.cif,-0.0034948885,-0.0289014130954609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2NaLi5Au2_gen_10509_relaxed__1_relaxed.cif,-0.489119,Ba2NaLi5Au2_gen_10509_relaxed__1,4.583333333333333,1.4976833963009524
CrystalLLM-with-sg,formula_Ca(GePd)2_gen_2072_relaxed__1_relaxed.cif,-0.0015935153,-4.5032818223036783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(GePd)2_gen_2072_relaxed__1_relaxed.cif,-0.4476978,Ca(GePd)2_gen_2072_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ag2S2ICl_gen_10544_relaxed__1_relaxed.cif,0.9998646,-0.2687278876261931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag2S2ICl_gen_10544_relaxed__1_relaxed.cif,-0.46580347,Ag2S2ICl_gen_10544_relaxed__1,2.1666666666666665,1.0671873729054748
CrystalLLM-with-sg,formula_Ba3NbFe2O9_gen_6278_relaxed__1_relaxed.cif,0.99912524,-2.5132718316390184e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3NbFe2O9_gen_6278_relaxed__1_relaxed.cif,-2.6703942,Ba3NbFe2O9_gen_6278_relaxed__1,4.8,3.9191835884530852
CrystalLLM-with-sg,formula_Ba3SrPd_gen_6331_relaxed__1_relaxed.cif,0.0029754043,-7.574067024005407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3SrPd_gen_6331_relaxed__1_relaxed.cif,-0.4497648,Ba3SrPd_gen_6331_relaxed__1,2.8,1.4696938456699067
CrystalLLM-with-sg,formula_Ba2TlHg8_gen_7569_relaxed__1_relaxed.cif,-0.0015621558,-0.0102681280749633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2TlHg8_gen_7569_relaxed__1_relaxed.cif,-0.3006999,Ba2TlHg8_gen_7569_relaxed__1,5.25,2.48746859276655
CrystalLLM-with-sg,formula_Ba8Hg4HPt2Rh_gen_3133_relaxed__1_relaxed.cif,-0.00058124214,-0.0302436320323993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8Hg4HPt2Rh_gen_3133_relaxed__1_relaxed.cif,-0.59987086,Ba8Hg4HPt2Rh_gen_3133_relaxed__1,2.25,1.713913650100261
CrystalLLM-with-sg,formula_BaNaSr5_gen_896_relaxed__1_relaxed.cif,-0.0011225082,-0.0055416338026288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNaSr5_gen_896_relaxed__1_relaxed.cif,-0.039396837,BaNaSr5_gen_896_relaxed__1,5.166666666666667,2.034425935955617
CrystalLLM-with-sg,formula_Ba7Au3I2_gen_7932_relaxed__1_relaxed.cif,0.99761176,-0.0333691081195687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba7Au3I2_gen_7932_relaxed__1_relaxed.cif,-1.0210992,Ba7Au3I2_gen_7932_relaxed__1,3.3333333333333335,0.74535599249993
CrystalLLM-with-sg,formula_BaS17_gen_8049_relaxed__1_relaxed.cif,1.0009668,-0.5678117028677987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaS17_gen_8049_relaxed__1_relaxed.cif,-0.87099934,BaS17_gen_8049_relaxed__1,2.1,1.0440306508910548
CrystalLLM-with-sg,formula_BaCuAs_gen_11464_relaxed__1_relaxed.cif,-0.0015939847,-1.1471366773656255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCuAs_gen_11464_relaxed__1_relaxed.cif,-0.66009057,BaCuAs_gen_11464_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_AlCu_gen_8309_relaxed__1_relaxed.cif,0.0008913055,-1.381326756386072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlCu_gen_8309_relaxed__1_relaxed.cif,-0.23876227,AlCu_gen_8309_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_BaTl(WO4)2_gen_9798_relaxed__1_relaxed.cif,0.99842095,-2.599375384881005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaTl(WO4)2_gen_9798_relaxed__1_relaxed.cif,-1.2081594,BaTl(WO4)2_gen_9798_relaxed__1,2.2222222222222223,3.456966485800899
CrystalLLM-with-sg,formula_Ba2SnGe3_gen_2008_relaxed__1_relaxed.cif,0.00021992996,-2.578966173271114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2SnGe3_gen_2008_relaxed__1_relaxed.cif,-0.1663898,Ba2SnGe3_gen_2008_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_BaGaIr_gen_10652_relaxed__1_relaxed.cif,-0.0013191886,-1.8381763523572143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaGaIr_gen_10652_relaxed__1_relaxed.cif,-0.32901508,BaGaIr_gen_10652_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_BeCo3H_gen_7159_relaxed__1_relaxed.cif,0.0005827993,-2.997639970006379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeCo3H_gen_7159_relaxed__1_relaxed.cif,0.021210209,BeCo3H_gen_7159_relaxed__1,2.75,1.6393596310755
CrystalLLM-with-sg,formula_Al3GaRh2_gen_11982_relaxed__1_relaxed.cif,-0.00033373758,-1.4140150651139909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3GaRh2_gen_11982_relaxed__1_relaxed.cif,-0.73799837,Al3GaRh2_gen_11982_relaxed__1,5.666666666666667,1.1055415967851332
CrystalLLM-with-sg,formula_Al4Sn3S13_gen_9394_relaxed__1_relaxed.cif,1.0006968,-0.398760780872353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al4Sn3S13_gen_9394_relaxed__1_relaxed.cif,-1.1574346,Al4Sn3S13_gen_9394_relaxed__1,2.5,1.0606601717798212
CrystalLLM-with-sg,formula_BaIn5Hg14_gen_9150_relaxed__1_relaxed.cif,-0.0014505871,-0.1756657670824206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaIn5Hg14_gen_9150_relaxed__1_relaxed.cif,-0.14463586,BaIn5Hg14_gen_9150_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Ag(OsO4)2_gen_7051_relaxed__1_relaxed.cif,-0.0012086332,-2.384656588451036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag(OsO4)2_gen_7051_relaxed__1_relaxed.cif,-0.81281734,Ag(OsO4)2_gen_7051_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Al3ZnIr4_gen_2743_relaxed__1_relaxed.cif,-0.0004831925,-2.178695202778376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al3ZnIr4_gen_2743_relaxed__1_relaxed.cif,-0.7227111,Al3ZnIr4_gen_2743_relaxed__1,6.5,2.1213203435596424
CrystalLLM-with-sg,formula_Ba4H2N_gen_10713_relaxed__1_relaxed.cif,0.997519,1.4388869993000297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4H2N_gen_10713_relaxed__1_relaxed.cif,-0.41264457,Ba4H2N_gen_10713_relaxed__1,3.3333333333333335,1.1055415967851332
CrystalLLM-with-sg,formula_Ba2TbReO6_gen_9351_relaxed__1_relaxed.cif,-0.0008802563,-5.492932594986318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2TbReO6_gen_9351_relaxed__1_relaxed.cif,2.576583,Ba2TbReO6_gen_9351_relaxed__1,4.2,4.354308211415448
CrystalLLM-with-sg,formula_Be2V2W_gen_6477_relaxed__1_relaxed.cif,-0.0003260523,-2.36417243998875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be2V2W_gen_6477_relaxed__1_relaxed.cif,-0.21019319,Be2V2W_gen_6477_relaxed__1,3.6,2.2449944320643644
CrystalLLM-with-sg,formula_AlTlS2_gen_6606_relaxed__1_relaxed.cif,1.0011826,-0.6650413110396045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlTlS2_gen_6606_relaxed__1_relaxed.cif,-1.090844,AlTlS2_gen_6606_relaxed__1,2.875,1.3635890143294642
CrystalLLM-with-sg,formula_BaNa3Hg_gen_7126_relaxed__1_relaxed.cif,-0.0017780997,-2.533547121195918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaNa3Hg_gen_7126_relaxed__1_relaxed.cif,-0.5589304,BaNa3Hg_gen_7126_relaxed__1,3.25,0.9682458365518543
CrystalLLM-with-sg,formula_Ba2NbMoO6_gen_3330_relaxed__1_relaxed.cif,0.9976815,-3.077624544501128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2NbMoO6_gen_3330_relaxed__1_relaxed.cif,-0.8994781,Ba2NbMoO6_gen_3330_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Be5Cu_gen_5683_relaxed__1_relaxed.cif,-0.0015621707,-3.343940729403341e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be5Cu_gen_5683_relaxed__1_relaxed.cif,-0.021352172,Be5Cu_gen_5683_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ba2Li7Ca8Au3_gen_5720_relaxed__1_relaxed.cif,1.0001123,-0.6264394617206355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Li7Ca8Au3_gen_5720_relaxed__1_relaxed.cif,-0.71540797,Ba2Li7Ca8Au3_gen_5720_relaxed__1,3.388888888888889,1.296957503325417
CrystalLLM-with-sg,formula_BeCd(HgSe2)2_gen_11772_relaxed__1_relaxed.cif,1.0010221,-1.836592885250382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeCd(HgSe2)2_gen_11772_relaxed__1_relaxed.cif,-0.45171463,BeCd(HgSe2)2_gen_11772_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_Ca2Ga2Rh5Pb_gen_4251_relaxed__1_relaxed.cif,-0.00089882314,-4.222643079523604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Ga2Rh5Pb_gen_4251_relaxed__1_relaxed.cif,-0.4668641,Ca2Ga2Rh5Pb_gen_4251_relaxed__1,5.777777777777778,3.937787810370967
CrystalLLM-with-sg,formula_BeAlHOs2_gen_4842_relaxed__1_relaxed.cif,-0.0017356575,-7.029292387369414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeAlHOs2_gen_4842_relaxed__1_relaxed.cif,-0.31143486,BeAlHOs2_gen_4842_relaxed__1,1.75,1.299038105676658
CrystalLLM-with-sg,formula_AgF_gen_3641_relaxed__1_relaxed.cif,0.0014480576,-0.9129845944086222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgF_gen_3641_relaxed__1_relaxed.cif,-1.169216,AgF_gen_3641_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca(SiIr)2_gen_3668_relaxed__1_relaxed.cif,-0.00053577125,-1.2462968213001194e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(SiIr)2_gen_3668_relaxed__1_relaxed.cif,-0.8991226,Ca(SiIr)2_gen_3668_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Ba3Ga10Au_gen_2162_relaxed__1_relaxed.cif,0.00047265366,-0.0453440025623695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Ga10Au_gen_2162_relaxed__1_relaxed.cif,-0.5728518,Ba3Ga10Au_gen_2162_relaxed__1,4.083333333333333,1.7057907908715602
CrystalLLM-with-sg,formula_BeFePt2_gen_2116_relaxed__1_relaxed.cif,-0.000880979,-2.346234182007988e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeFePt2_gen_2116_relaxed__1_relaxed.cif,-0.47394323,BeFePt2_gen_2116_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Ag3TeCl2_gen_1972_relaxed__1_relaxed.cif,1.0028458,-0.0679577679840571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3TeCl2_gen_1972_relaxed__1_relaxed.cif,-0.74718213,Ag3TeCl2_gen_1972_relaxed__1,2.75,0.924211375534118
CrystalLLM-with-sg,formula_Ba7Cd6P7_gen_9818_relaxed__1_relaxed.cif,-0.0002849251,-1.3159567785461004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba7Cd6P7_gen_9818_relaxed__1_relaxed.cif,-0.6964476,Ba7Cd6P7_gen_9818_relaxed__1,3.823529411764706,2.5491704329435825
CrystalLLM-with-sg,formula_Ba2Al3Si2_gen_7806_relaxed__1_relaxed.cif,0.00038777292,-1.1823609752595377e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Al3Si2_gen_7806_relaxed__1_relaxed.cif,-0.28240162,Ba2Al3Si2_gen_7806_relaxed__1,4.8,1.6
CrystalLLM-with-sg,formula_BiPbAu2_gen_3530_relaxed__1_relaxed.cif,7.715076e-05,-0.2234885105645458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiPbAu2_gen_3530_relaxed__1_relaxed.cif,-0.11433856,BiPbAu2_gen_3530_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_AlGaCu2Ni_gen_844_relaxed__1_relaxed.cif,-5.6568533e-05,-1.925913558490725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlGaCu2Ni_gen_844_relaxed__1_relaxed.cif,-0.26331258,AlGaCu2Ni_gen_844_relaxed__1,8.8,0.7483314773547883
CrystalLLM-with-sg,formula_BaHfO3_gen_10444_relaxed__1_relaxed.cif,0.99954855,-2.87102977564934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaHfO3_gen_10444_relaxed__1_relaxed.cif,-3.7957046,BaHfO3_gen_10444_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Ba4InHgPt_gen_1503_relaxed__1_relaxed.cif,0.00024681538,-6.554559928377832e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4InHgPt_gen_1503_relaxed__1_relaxed.cif,-0.6422256,Ba4InHgPt_gen_1503_relaxed__1,2.5714285714285716,0.7284313590846836
CrystalLLM-with-sg,formula_BeAlCoCu_gen_2067_relaxed__1_relaxed.cif,-0.001434058,-4.742721106111839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeAlCoCu_gen_2067_relaxed__1_relaxed.cif,1.4633974,BeAlCoCu_gen_2067_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_BaCdInHg_gen_7211_relaxed__1_relaxed.cif,-0.00048559532,-0.6668109578828051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCdInHg_gen_7211_relaxed__1_relaxed.cif,-0.5329057,BaCdInHg_gen_7211_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca2Be2CuRh5_gen_4175_relaxed__1_relaxed.cif,-0.0011140369,-2.809439311538779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca2Be2CuRh5_gen_4175_relaxed__1_relaxed.cif,-0.44338024,Ca2Be2CuRh5_gen_4175_relaxed__1,6.2,4.534313619501853
CrystalLLM-with-sg,formula_B3ICl8_gen_1038_relaxed__1_relaxed.cif,0.99737203,-0.2282580080981666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_B3ICl8_gen_1038_relaxed__1_relaxed.cif,-1.1025469,B3ICl8_gen_1038_relaxed__1,1.4545454545454546,0.7820295697311479
CrystalLLM-with-sg,formula_Ba2Sr(SnO3)3_gen_995_relaxed__1_relaxed.cif,0.9997394,-3.6301035042570953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Sr(SnO3)3_gen_995_relaxed__1_relaxed.cif,-2.576745,Ba2Sr(SnO3)3_gen_995_relaxed__1,4.8,3.9191835884530852
CrystalLLM-with-sg,formula_BaCd2(AsS3)2_gen_8251_relaxed__1_relaxed.cif,1.000496,-9.685242267835084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCd2(AsS3)2_gen_8251_relaxed__1_relaxed.cif,-0.8987452,BaCd2(AsS3)2_gen_8251_relaxed__1,2.3636363636363638,1.4316377952748747
CrystalLLM-with-sg,formula_BiSb3AsPPd6_gen_5992_relaxed__1_relaxed.cif,-4.4628978e-05,-1.53973771708697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BiSb3AsPPd6_gen_5992_relaxed__1_relaxed.cif,-0.3167947,BiSb3AsPPd6_gen_5992_relaxed__1,4.916666666666667,2.6601482832520613
CrystalLLM-with-sg,formula_Ba8Au3I4N_gen_2516_relaxed__1_relaxed.cif,1.0003129,-3.7492754342461776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba8Au3I4N_gen_2516_relaxed__1_relaxed.cif,-0.25080982,Ba8Au3I4N_gen_2516_relaxed__1,4.461538461538462,4.162384387221134
CrystalLLM-with-sg,formula_Au2S_gen_7566_relaxed__1_relaxed.cif,-0.0014969297,-2.0593381491517486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Au2S_gen_7566_relaxed__1_relaxed.cif,-0.017505556,Au2S_gen_7566_relaxed__1,6.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Al(HgI)4_gen_1926_relaxed__1_relaxed.cif,0.9998654,-0.0335226034016007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al(HgI)4_gen_1926_relaxed__1_relaxed.cif,-0.45844093,Al(HgI)4_gen_1926_relaxed__1,1.4545454545454546,0.8907235428302467
CrystalLLM-with-sg,formula_Ba4PAuCl2_gen_65_relaxed__1_relaxed.cif,0.9996427,-0.2587241813623946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba4PAuCl2_gen_65_relaxed__1_relaxed.cif,-1.7066398,Ba4PAuCl2_gen_65_relaxed__1,4.25,1.1989578808281798
CrystalLLM-with-sg,formula_BaLi(Cd2In)2_gen_2193_relaxed__1_relaxed.cif,-0.0022591278,-0.8310332518668574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLi(Cd2In)2_gen_2193_relaxed__1_relaxed.cif,-0.16169323,BaLi(Cd2In)2_gen_2193_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Bi4Pd7_gen_7850_relaxed__1_relaxed.cif,-0.0010512657,-9.265660005609885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi4Pd7_gen_7850_relaxed__1_relaxed.cif,-0.31308466,Bi4Pd7_gen_7850_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ba3RhAu_gen_3356_relaxed__1_relaxed.cif,0.0005079843,-7.881357572815338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3RhAu_gen_3356_relaxed__1_relaxed.cif,-0.41205475,Ba3RhAu_gen_3356_relaxed__1,2.6,1.6248076809271923
CrystalLLM-with-sg,formula_Ba(InPb)4_gen_8966_relaxed__1_relaxed.cif,0.00028365478,-0.0127236389922022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba(InPb)4_gen_8966_relaxed__1_relaxed.cif,-0.3338207,Ba(InPb)4_gen_8966_relaxed__1,6.8,2.6381811916545836
CrystalLLM-with-sg,formula_BeRhC_gen_3589_relaxed__1_relaxed.cif,-0.00081226975,-6.786357946287246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeRhC_gen_3589_relaxed__1_relaxed.cif,-0.20265374,BeRhC_gen_3589_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_AlSbO4_gen_225_relaxed__1_relaxed.cif,0.001188796,-12.193159922174289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AlSbO4_gen_225_relaxed__1_relaxed.cif,-1.1181197,AlSbO4_gen_225_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Ca(AlPt)2_gen_7270_relaxed__1_relaxed.cif,-0.0011611283,-4.7678954175752095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(AlPt)2_gen_7270_relaxed__1_relaxed.cif,-0.8152902,Ca(AlPt)2_gen_7270_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaLiTl_gen_5192_relaxed__1_relaxed.cif,-0.0016884208,-0.4172454035711669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaLiTl_gen_5192_relaxed__1_relaxed.cif,-0.30721372,BaLiTl_gen_5192_relaxed__1,6.2,3.6
CrystalLLM-with-sg,formula_AgS2_gen_6642_relaxed__1_relaxed.cif,-0.00034003705,-0.1354144625622457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgS2_gen_6642_relaxed__1_relaxed.cif,-0.32619676,AgS2_gen_6642_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Bi2Au3I13_gen_11948_relaxed__1_relaxed.cif,1.0001554,-0.1139173474703116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi2Au3I13_gen_11948_relaxed__1_relaxed.cif,-0.4316507,Bi2Au3I13_gen_11948_relaxed__1,2.5,1.2955969390869324
CrystalLLM-with-sg,formula_AgRhSeCl6_gen_5036_relaxed__1_relaxed.cif,0.9974023,-0.5019220517678592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgRhSeCl6_gen_5036_relaxed__1_relaxed.cif,-0.80163515,AgRhSeCl6_gen_5036_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_AgPt_gen_9287_relaxed__1_relaxed.cif,-0.00076624006,-1.3395559753301691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgPt_gen_9287_relaxed__1_relaxed.cif,0.07113944,AgPt_gen_9287_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ba2Bi_gen_6891_relaxed__1_relaxed.cif,-0.0011215955,-0.9411067329771736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Bi_gen_6891_relaxed__1_relaxed.cif,-0.727139,Ba2Bi_gen_6891_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Au_gen_267_relaxed__1_relaxed.cif,0.0003950745,-7.617096839492889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Au_gen_267_relaxed__1_relaxed.cif,0.0007481575,Au_gen_267_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca(SiPt)2_gen_1591_relaxed__1_relaxed.cif,-0.0011610128,-7.055414612633786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ca(SiPt)2_gen_1591_relaxed__1_relaxed.cif,-0.8152485,Ca(SiPt)2_gen_1591_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaPbIO2_gen_7774_relaxed__1_relaxed.cif,0.9960501,-0.9477760061559364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaPbIO2_gen_7774_relaxed__1_relaxed.cif,-1.1145022,BaPbIO2_gen_7774_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_BaIn2BPd6_gen_7442_relaxed__1_relaxed.cif,-0.0006452054,-1.44500353744747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaIn2BPd6_gen_7442_relaxed__1_relaxed.cif,-0.484593,BaIn2BPd6_gen_7442_relaxed__1,3.5454545454545454,2.7589074373624576
CrystalLLM-with-sg,formula_BeHgBr2_gen_2972_relaxed__1_relaxed.cif,0.9957682,-0.3966996520824223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeHgBr2_gen_2972_relaxed__1_relaxed.cif,-0.29041594,BeHgBr2_gen_2972_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_AsPRh_gen_6583_relaxed__1_relaxed.cif,-0.0011206493,-0.0593541775617244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AsPRh_gen_6583_relaxed__1_relaxed.cif,-0.5423589,AsPRh_gen_6583_relaxed__1,4.0,1.1547005383792515
CrystalLLM-with-sg,formula_BaZnAu2_gen_4926_relaxed__1_relaxed.cif,-0.00015780702,-4.836880693664234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaZnAu2_gen_4926_relaxed__1_relaxed.cif,-0.38978654,BaZnAu2_gen_4926_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_AgAsPb2_gen_8044_relaxed__1_relaxed.cif,-0.0005260408,-0.7520624599207344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_AgAsPb2_gen_8044_relaxed__1_relaxed.cif,-0.030323178,AgAsPb2_gen_8044_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_Al2InGa3(BiS6)2_gen_11922_relaxed__1_relaxed.cif,1.0000806,-0.8848422905252812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Al2InGa3(BiS6)2_gen_11922_relaxed__1_relaxed.cif,-0.7938044,Al2InGa3(BiS6)2_gen_11922_relaxed__1,2.35,1.2359207094308275
CrystalLLM-with-sg,formula_Ag3GeI6_gen_395_relaxed__1_relaxed.cif,1.0000092,-0.4674004243767587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ag3GeI6_gen_395_relaxed__1_relaxed.cif,-0.36875278,Ag3GeI6_gen_395_relaxed__1,2.6315789473684212,0.8085416576703798
CrystalLLM-with-sg,formula_Ba2Cu2H2NCl10_gen_5233_relaxed__1_relaxed.cif,1.0022813,-0.2636517924189793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Cu2H2NCl10_gen_5233_relaxed__1_relaxed.cif,-1.629622,Ba2Cu2H2NCl10_gen_5233_relaxed__1,1.8125,1.8445443204217133
CrystalLLM-with-sg,formula_BeAu3_gen_4190_relaxed__1_relaxed.cif,-0.0012608245,-1.679446473295419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BeAu3_gen_4190_relaxed__1_relaxed.cif,-0.00024837255,BeAu3_gen_4190_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_BaSrCdOsO5_gen_9087_relaxed__1_relaxed.cif,-0.0017495416,-4.706510772743268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaSrCdOsO5_gen_9087_relaxed__1_relaxed.cif,-1.9460511,BaSrCdOsO5_gen_9087_relaxed__1,2.090909090909091,1.6211413181933645
CrystalLLM-with-sg,formula_Ba3Sr3Li3Al_gen_1708_relaxed__1_relaxed.cif,-0.0014956072,-1.855432668170793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Sr3Li3Al_gen_1708_relaxed__1_relaxed.cif,-0.24970868,Ba3Sr3Li3Al_gen_1708_relaxed__1,5.666666666666667,2.6246692913372702
CrystalLLM-with-sg,formula_Ba3Tl_gen_1652_relaxed__1_relaxed.cif,-0.001978308,-0.8337827831815777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba3Tl_gen_1652_relaxed__1_relaxed.cif,-1.3387982,Ba3Tl_gen_1652_relaxed__1,2.6666666666666665,4.714045207910317
CrystalLLM-with-sg,formula_Bi2PbAu_gen_7012_relaxed__1_relaxed.cif,0.00021515414,-0.021954072740533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Bi2PbAu_gen_7012_relaxed__1_relaxed.cif,0.022449642,Bi2PbAu_gen_7012_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ba2NaPt2_gen_9086_relaxed__1_relaxed.cif,-0.001685407,-1.1186627974846649e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2NaPt2_gen_9086_relaxed__1_relaxed.cif,-0.6016863,Ba2NaPt2_gen_9086_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_BaCd3Ge2_gen_11174_relaxed__1_relaxed.cif,-0.00091978535,-0.1285878056211385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaCd3Ge2_gen_11174_relaxed__1_relaxed.cif,-0.24886568,BaCd3Ge2_gen_11174_relaxed__1,6.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Ba2CaAlSi2_gen_1069_relaxed__1_relaxed.cif,-0.0012573078,-1.190737852110859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2CaAlSi2_gen_1069_relaxed__1_relaxed.cif,0.011817947,Ba2CaAlSi2_gen_1069_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Ba2Li15Hg2_gen_3162_relaxed__1_relaxed.cif,0.00824878,-1.1225496157742629e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2Li15Hg2_gen_3162_relaxed__1_relaxed.cif,-0.5184968,Ba2Li15Hg2_gen_3162_relaxed__1,4.666666666666667,2.6874192494328497
CrystalLLM-with-sg,formula_Ba2PrInSe5_gen_11467_relaxed__1_relaxed.cif,0.9998952,-0.0690291670123236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Ba2PrInSe5_gen_11467_relaxed__1_relaxed.cif,-1.5362821,Ba2PrInSe5_gen_11467_relaxed__1,2.8333333333333335,0.6871842709362768
CrystalLLM-with-sg,formula_BaGdNb2O7_gen_9663_relaxed__1_relaxed.cif,3.731996e-05,-0.2428138001391183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BaGdNb2O7_gen_9663_relaxed__1_relaxed.cif,-3.119848,BaGdNb2O7_gen_9663_relaxed__1,3.142857142857143,2.0303814862216996
CrystalLLM-with-sg,formula_BRu3_gen_5318_relaxed__1_relaxed.cif,-0.0013790429,-3.5555093658975574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_BRu3_gen_5318_relaxed__1_relaxed.cif,-0.2722901,BRu3_gen_5318_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Be3Fe_gen_2502_relaxed__1_relaxed.cif,-0.0011071265,-12.064274131924748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part0/formula_Be3Fe_gen_2502_relaxed__1_relaxed.cif,0.47453097,Be3Fe_gen_2502_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Dy2RhAu_gen_11169_relaxed__1_relaxed.cif,-0.0012193918,-6.89549552698162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2RhAu_gen_11169_relaxed__1_relaxed.cif,-0.76041234,Dy2RhAu_gen_11169_relaxed__1,5.0,3.082207001484488
CrystalLLM-with-sg,formula_CsHfBeTe3_gen_767_relaxed__1_relaxed.cif,0.99851394,-8.349344680585855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHfBeTe3_gen_767_relaxed__1_relaxed.cif,-0.99234307,CsHfBeTe3_gen_767_relaxed__1,3.6666666666666665,1.885618083164127
CrystalLLM-with-sg,formula_Dy2GaAg_gen_8972_relaxed__1_relaxed.cif,0.0014467537,-30.893261527741625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2GaAg_gen_8972_relaxed__1_relaxed.cif,-0.02767609,Dy2GaAg_gen_8972_relaxed__1,1.7142857142857142,1.749635530559413
CrystalLLM-with-sg,formula_CsAl(SeO4)2_gen_10702_relaxed__1_relaxed.cif,-0.0019800365,-1.6690550544239198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAl(SeO4)2_gen_10702_relaxed__1_relaxed.cif,-0.8833498,CsAl(SeO4)2_gen_10702_relaxed__1,5.25,5.825590098865522
CrystalLLM-with-sg,formula_CsCeGaSe3_gen_1649_relaxed__1_relaxed.cif,0.9996737,-9.192438258306392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCeGaSe3_gen_1649_relaxed__1_relaxed.cif,-1.5391246,CsCeGaSe3_gen_1649_relaxed__1,3.1666666666666665,0.8975274678557507
CrystalLLM-with-sg,formula_Dy2Tm5Cd_gen_397_relaxed__1_relaxed.cif,-0.00088695064,-1.6669504811763725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Tm5Cd_gen_397_relaxed__1_relaxed.cif,0.034937754,Dy2Tm5Cd_gen_397_relaxed__1,8.0,1.4142135623730951
CrystalLLM-with-sg,formula_Er2AlPd_gen_3952_relaxed__1_relaxed.cif,0.00020512938,-1.6178458909277489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2AlPd_gen_3952_relaxed__1_relaxed.cif,-0.6918577,Er2AlPd_gen_3952_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_CsGa2HgI6_gen_7156_relaxed__1_relaxed.cif,0.9982872,-0.3998278570091183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsGa2HgI6_gen_7156_relaxed__1_relaxed.cif,-0.88978183,CsGa2HgI6_gen_7156_relaxed__1,1.8,1.077032961426901
CrystalLLM-with-sg,formula_Er2Cd5Hg2_gen_6845_relaxed__1_relaxed.cif,-0.002292551,-1.271577014351801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Cd5Hg2_gen_6845_relaxed__1_relaxed.cif,-0.10496454,Er2Cd5Hg2_gen_6845_relaxed__1,5.333333333333333,1.4907119849998596
CrystalLLM-with-sg,formula_Dy2Ho3NbN6_gen_5677_relaxed__1_relaxed.cif,0.00018505752,-3.064318071814177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Ho3NbN6_gen_5677_relaxed__1_relaxed.cif,-1.1509087,Dy2Ho3NbN6_gen_5677_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_Cs6La3O7_gen_10369_relaxed__1_relaxed.cif,0.0010039359,-1.5709842197333916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs6La3O7_gen_10369_relaxed__1_relaxed.cif,-2.3143964,Cs6La3O7_gen_10369_relaxed__1,3.0,1.0954451150103321
CrystalLLM-with-sg,formula_CuOsO5_gen_350_relaxed__1_relaxed.cif,-0.00018212199,-4.044544246797991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuOsO5_gen_350_relaxed__1_relaxed.cif,-0.8084537,CuOsO5_gen_350_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_Dy2Ni4Ge3As_gen_5550_relaxed__1_relaxed.cif,-0.0010545999,-3.519510638754645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Ni4Ge3As_gen_5550_relaxed__1_relaxed.cif,-0.49254692,Dy2Ni4Ge3As_gen_5550_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_Dy3I2_gen_7920_relaxed__1_relaxed.cif,-0.0014413595,-0.0149872432206472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3I2_gen_7920_relaxed__1_relaxed.cif,-0.62171054,Dy3I2_gen_7920_relaxed__1,6.4,1.0198039027185568
CrystalLLM-with-sg,formula_CsBaVICl6_gen_2329_relaxed__1_relaxed.cif,0.99803686,-0.6449825645216856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBaVICl6_gen_2329_relaxed__1_relaxed.cif,-1.902151,CsBaVICl6_gen_2329_relaxed__1,1.8571428571428572,0.989743318610787
CrystalLLM-with-sg,formula_CsMn2Hg(AsO4)2_gen_6127_relaxed__1_relaxed.cif,0.99907243,-0.32687415733254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsMn2Hg(AsO4)2_gen_6127_relaxed__1_relaxed.cif,-1.5106964,CsMn2Hg(AsO4)2_gen_6127_relaxed__1,2.142857142857143,1.355261854357877
CrystalLLM-with-sg,formula_CsZnI3_gen_9843_relaxed__1_relaxed.cif,0.99765813,-0.2572494592073454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsZnI3_gen_9843_relaxed__1_relaxed.cif,-1.0332987,CsZnI3_gen_9843_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Cs5H3_gen_8308_relaxed__1_relaxed.cif,-0.0030539036,-0.065331377317962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5H3_gen_8308_relaxed__1_relaxed.cif,-0.38847095,Cs5H3_gen_8308_relaxed__1,3.1818181818181817,1.526623238522424
CrystalLLM-with-sg,formula_Cs3KMn2Br9_gen_106_relaxed__1_relaxed.cif,0.9974551,-0.1219377396081181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3KMn2Br9_gen_106_relaxed__1_relaxed.cif,-1.5933611,Cs3KMn2Br9_gen_106_relaxed__1,1.5714285714285714,0.7284313590846836
CrystalLLM-with-sg,formula_CuSn(PbSe2)2_gen_9965_relaxed__1_relaxed.cif,0.99770176,-0.1980122775257705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuSn(PbSe2)2_gen_9965_relaxed__1_relaxed.cif,-0.27468312,CuSn(PbSe2)2_gen_9965_relaxed__1,3.5,2.0615528128088303
CrystalLLM-with-sg,formula_Cs4Rb8Ti3Cl2O3_gen_1821_relaxed__1_relaxed.cif,0.99969983,-0.1777314544728064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4Rb8Ti3Cl2O3_gen_1821_relaxed__1_relaxed.cif,-2.4163716,Cs4Rb8Ti3Cl2O3_gen_1821_relaxed__1,1.95,1.116915395184434
CrystalLLM-with-sg,formula_DyNiSb2_gen_3595_relaxed__1_relaxed.cif,-0.0022334754,-2.152698237613893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyNiSb2_gen_3595_relaxed__1_relaxed.cif,-0.81693614,DyNiSb2_gen_3595_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_CsNa2TlBr5_gen_2400_relaxed__1_relaxed.cif,0.99918437,-0.0095488958010852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa2TlBr5_gen_2400_relaxed__1_relaxed.cif,-1.7007295,CsNa2TlBr5_gen_2400_relaxed__1,5.5,1.118033988749895
CrystalLLM-with-sg,formula_CsSrI3_gen_11403_relaxed__1_relaxed.cif,0.99910164,-0.329206482078028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsSrI3_gen_11403_relaxed__1_relaxed.cif,-1.6409647,CsSrI3_gen_11403_relaxed__1,3.0,1.8027756377319946
CrystalLLM-with-sg,formula_CsLiS_gen_227_relaxed__1_relaxed.cif,0.9992597,-3.907681366277343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLiS_gen_227_relaxed__1_relaxed.cif,-1.2209736,CsLiS_gen_227_relaxed__1,3.0,2.8284271247461903
CrystalLLM-with-sg,formula_DyOF_gen_6770_relaxed__1_relaxed.cif,1.0007405,-0.1149194950752067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyOF_gen_6770_relaxed__1_relaxed.cif,-4.263038,DyOF_gen_6770_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_DyErGaGe_gen_8405_relaxed__1_relaxed.cif,-0.0008491762,-0.9419430840554616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyErGaGe_gen_8405_relaxed__1_relaxed.cif,-0.73407197,DyErGaGe_gen_8405_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Cs9HgAu_gen_11485_relaxed__1_relaxed.cif,-0.003286451,-0.0633877840491409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs9HgAu_gen_11485_relaxed__1_relaxed.cif,-0.2714821,Cs9HgAu_gen_11485_relaxed__1,2.4545454545454546,1.6160353486028345
CrystalLLM-with-sg,formula_CuBiPbS3_gen_11702_relaxed__1_relaxed.cif,1.0001743,-4.796473361015828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuBiPbS3_gen_11702_relaxed__1_relaxed.cif,-0.6114783,CuBiPbS3_gen_11702_relaxed__1,3.5,1.3844373104863459
CrystalLLM-with-sg,formula_Cs4(SnAu)3_gen_4309_relaxed__1_relaxed.cif,-0.00035160407,-0.1617861189545139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4(SnAu)3_gen_4309_relaxed__1_relaxed.cif,-0.31091982,Cs4(SnAu)3_gen_4309_relaxed__1,2.6,0.66332495807108
CrystalLLM-with-sg,formula_Cu2GeSe4_gen_1795_relaxed__1_relaxed.cif,0.9864142,-0.1695825912948927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2GeSe4_gen_1795_relaxed__1_relaxed.cif,-0.1898219,Cu2GeSe4_gen_1795_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Er3ZrZn8_gen_10232_relaxed__1_relaxed.cif,-0.0010639057,-1.5625134351405312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3ZrZn8_gen_10232_relaxed__1_relaxed.cif,-0.32817072,Er3ZrZn8_gen_10232_relaxed__1,3.4444444444444446,2.408831487630978
CrystalLLM-with-sg,formula_CsNbPbWO8_gen_6098_relaxed__1_relaxed.cif,0.9982759,-1.6193100638503792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNbPbWO8_gen_6098_relaxed__1_relaxed.cif,-1.8835105,CsNbPbWO8_gen_6098_relaxed__1,2.6666666666666665,2.1081851067789197
CrystalLLM-with-sg,formula_Cs5K2Rb11Na2_gen_6920_relaxed__1_relaxed.cif,-0.0012256093,-0.8860512826075578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5K2Rb11Na2_gen_6920_relaxed__1_relaxed.cif,-0.077905156,Cs5K2Rb11Na2_gen_6920_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_CsDySb_gen_4540_relaxed__1_relaxed.cif,-0.0022244565,-7.004204512454176e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsDySb_gen_4540_relaxed__1_relaxed.cif,-0.90172565,CsDySb_gen_4540_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Cs7Tl2Au3_gen_1215_relaxed__1_relaxed.cif,-0.0022385493,-4.1474678821711714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs7Tl2Au3_gen_1215_relaxed__1_relaxed.cif,-0.3013335,Cs7Tl2Au3_gen_1215_relaxed__1,2.75,1.1636866703140785
CrystalLLM-with-sg,formula_Dy2Fe3Si4Os_gen_7874_relaxed__1_relaxed.cif,-0.0003748536,-1.0456250962764337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Fe3Si4Os_gen_7874_relaxed__1_relaxed.cif,-0.6848843,Dy2Fe3Si4Os_gen_7874_relaxed__1,6.6,4.715930449020639
CrystalLLM-with-sg,formula_Dy3Ho2ErSe6_gen_2435_relaxed__1_relaxed.cif,1.0086058,-3.507469373521796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Ho2ErSe6_gen_2435_relaxed__1_relaxed.cif,-1.7311869,Dy3Ho2ErSe6_gen_2435_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Dy2ErInRh_gen_6503_relaxed__1_relaxed.cif,-0.001127582,-5.618921521877941e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2ErInRh_gen_6503_relaxed__1_relaxed.cif,-0.6313866,Dy2ErInRh_gen_6503_relaxed__1,3.6,2.0591260281974
CrystalLLM-with-sg,formula_Cs2Na5Li_gen_5135_relaxed__1_relaxed.cif,-0.0024227425,-0.0235039248452837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na5Li_gen_5135_relaxed__1_relaxed.cif,0.045094326,Cs2Na5Li_gen_5135_relaxed__1,6.0,1.1547005383792515
CrystalLLM-with-sg,formula_CsBiS2_gen_6987_relaxed__1_relaxed.cif,0.999192,-3.865542198822977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBiS2_gen_6987_relaxed__1_relaxed.cif,-0.6542292,CsBiS2_gen_6987_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Cs2TlInSe4_gen_6305_relaxed__1_relaxed.cif,1.0001717,-0.8240813143004795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TlInSe4_gen_6305_relaxed__1_relaxed.cif,-0.94468796,Cs2TlInSe4_gen_6305_relaxed__1,3.6666666666666665,2.211083193570267
CrystalLLM-with-sg,formula_Er3Tl3Ag2_gen_5434_relaxed__1_relaxed.cif,0.00048315525,-2.7551883246382323e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Tl3Ag2_gen_5434_relaxed__1_relaxed.cif,-0.33156174,Er3Tl3Ag2_gen_5434_relaxed__1,6.75,3.6996621467371855
CrystalLLM-with-sg,formula_DyAlPt_gen_7857_relaxed__1_relaxed.cif,-0.0006702095,-3.854603088166277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAlPt_gen_7857_relaxed__1_relaxed.cif,-1.0374329,DyAlPt_gen_7857_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_CsZnBr3_gen_6743_relaxed__1_relaxed.cif,0.9977907,-0.2114093356204698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsZnBr3_gen_6743_relaxed__1_relaxed.cif,-1.5117217,CsZnBr3_gen_6743_relaxed__1,3.6,3.3823069050575527
CrystalLLM-with-sg,formula_Cs4Na3AgBr10_gen_6112_relaxed__1_relaxed.cif,0.998402,-0.8904739003113158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4Na3AgBr10_gen_6112_relaxed__1_relaxed.cif,-1.5274596,Cs4Na3AgBr10_gen_6112_relaxed__1,2.4,1.2000000000000002
CrystalLLM-with-sg,formula_CuNi4Au3N2_gen_1629_relaxed__1_relaxed.cif,5.832687e-05,-10.638319352026508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuNi4Au3N2_gen_1629_relaxed__1_relaxed.cif,1.0745457,CuNi4Au3N2_gen_1629_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_DyHoSi3Os5_gen_8539_relaxed__1_relaxed.cif,-0.00067133084,-0.0950399788411851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHoSi3Os5_gen_8539_relaxed__1_relaxed.cif,-0.6231906,DyHoSi3Os5_gen_8539_relaxed__1,5.1,1.8681541692269403
CrystalLLM-with-sg,formula_CsBi2F7_gen_2937_relaxed__1_relaxed.cif,0.9962653,-0.4109098094707906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBi2F7_gen_2937_relaxed__1_relaxed.cif,-1.2279571,CsBi2F7_gen_2937_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-with-sg,formula_Cs5K3Hg2_gen_2495_relaxed__1_relaxed.cif,-0.001558654,-0.004607567238193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5K3Hg2_gen_2495_relaxed__1_relaxed.cif,-0.30255592,Cs5K3Hg2_gen_2495_relaxed__1,3.0,1.348399724926484
CrystalLLM-with-sg,formula_DyAl2Ag_gen_10638_relaxed__1_relaxed.cif,0.00032748282,-1.1063252095065865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAl2Ag_gen_10638_relaxed__1_relaxed.cif,-0.41798368,DyAl2Ag_gen_10638_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_CsIn3Sn_gen_8513_relaxed__1_relaxed.cif,0.0023279376,-0.0227595350492981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsIn3Sn_gen_8513_relaxed__1_relaxed.cif,-0.22546378,CsIn3Sn_gen_8513_relaxed__1,5.0,2.979093821953246
CrystalLLM-with-sg,formula_Dy2MgPbC_gen_11980_relaxed__1_relaxed.cif,-0.0008618869,-8.484483103519706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2MgPbC_gen_11980_relaxed__1_relaxed.cif,0.1797544,Dy2MgPbC_gen_11980_relaxed__1,4.4,4.029888335921977
CrystalLLM-with-sg,formula_CsZr(TlI4)2_gen_7938_relaxed__1_relaxed.cif,0.9977052,-1.156554554244259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsZr(TlI4)2_gen_7938_relaxed__1_relaxed.cif,-1.0740263,CsZr(TlI4)2_gen_7938_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-with-sg,formula_Er2Sc3Cd_gen_822_relaxed__1_relaxed.cif,-0.0014249571,-0.0364655658112056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Sc3Cd_gen_822_relaxed__1_relaxed.cif,-0.05851376,Er2Sc3Cd_gen_822_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsKAu2_gen_3364_relaxed__1_relaxed.cif,-0.0015509389,-0.3046603664300432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKAu2_gen_3364_relaxed__1_relaxed.cif,-0.36097348,CsKAu2_gen_3364_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Er2TmGaN_gen_2656_relaxed__1_relaxed.cif,-0.0024096444,-4.942479984926873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2TmGaN_gen_2656_relaxed__1_relaxed.cif,-0.61537445,Er2TmGaN_gen_2656_relaxed__1,5.5,1.5
CrystalLLM-with-sg,formula_Dy3TlAg2_gen_10351_relaxed__1_relaxed.cif,-0.00035818666,-0.3915106539042967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3TlAg2_gen_10351_relaxed__1_relaxed.cif,-0.26812327,Dy3TlAg2_gen_10351_relaxed__1,6.333333333333333,1.7950549357115013
CrystalLLM-with-sg,formula_Cu4As2Pd5_gen_5362_relaxed__1_relaxed.cif,-0.00011816621,-0.0274033502097616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu4As2Pd5_gen_5362_relaxed__1_relaxed.cif,-0.26358366,Cu4As2Pd5_gen_5362_relaxed__1,5.75,1.479019945774904
CrystalLLM-with-sg,formula_Cs2Na3Hg7_gen_9192_relaxed__1_relaxed.cif,-0.0018408932,-0.1321032050420076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na3Hg7_gen_9192_relaxed__1_relaxed.cif,-0.2692684,Cs2Na3Hg7_gen_9192_relaxed__1,5.5,1.6881943016134133
CrystalLLM-with-sg,formula_Er2GeRu_gen_4054_relaxed__1_relaxed.cif,-0.0008964874,-1.01866086711173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2GeRu_gen_4054_relaxed__1_relaxed.cif,-0.7071854,Er2GeRu_gen_4054_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Er12Tl2PSe5_gen_6903_relaxed__1_relaxed.cif,0.99988437,-0.0190083198052765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er12Tl2PSe5_gen_6903_relaxed__1_relaxed.cif,-1.3825231,Er12Tl2PSe5_gen_6903_relaxed__1,3.625,1.2183492931011204
CrystalLLM-with-sg,formula_Dy2ZnBi5_gen_9868_relaxed__1_relaxed.cif,-0.0017207377,-0.5290826746005488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2ZnBi5_gen_9868_relaxed__1_relaxed.cif,-0.40711492,Dy2ZnBi5_gen_9868_relaxed__1,9.5,1.6583123951777
CrystalLLM-with-sg,formula_Cs2Tl(RhSe)2_gen_7662_relaxed__1_relaxed.cif,0.99795866,-1.3065644102698162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Tl(RhSe)2_gen_7662_relaxed__1_relaxed.cif,-0.7444613,Cs2Tl(RhSe)2_gen_7662_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Dy3Ni2Sn5_gen_2355_relaxed__1_relaxed.cif,0.00017897412,-0.7421421347243492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Ni2Sn5_gen_2355_relaxed__1_relaxed.cif,-0.5330893,Dy3Ni2Sn5_gen_2355_relaxed__1,6.714285714285714,2.8642768079662035
CrystalLLM-with-sg,formula_CsNa2CrS4_gen_9261_relaxed__1_relaxed.cif,0.00085332245,-0.0590829117071359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa2CrS4_gen_9261_relaxed__1_relaxed.cif,-1.1192322,CsNa2CrS4_gen_9261_relaxed__1,3.3125,1.6476782908080085
CrystalLLM-with-sg,formula_CsRb2Ag2I7_gen_8725_relaxed__1_relaxed.cif,0.99896264,-0.0499393207907498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb2Ag2I7_gen_8725_relaxed__1_relaxed.cif,-0.9291384,CsRb2Ag2I7_gen_8725_relaxed__1,2.5833333333333335,1.3202482931462385
CrystalLLM-with-sg,formula_CsInAg2_gen_11711_relaxed__1_relaxed.cif,-0.0015920028,-1.6649025387200211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsInAg2_gen_11711_relaxed__1_relaxed.cif,0.40781388,CsInAg2_gen_11711_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Er2GaGe_gen_5014_relaxed__1_relaxed.cif,-0.0011960194,-0.6061752389479236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2GaGe_gen_5014_relaxed__1_relaxed.cif,-0.6573322,Er2GaGe_gen_5014_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Cs2Na2Au_gen_1313_relaxed__1_relaxed.cif,0.0018568784,-0.0339968587100211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na2Au_gen_1313_relaxed__1_relaxed.cif,-0.28041503,Cs2Na2Au_gen_1313_relaxed__1,2.4,1.4966629547095764
CrystalLLM-with-sg,formula_Cs3Mn2PbF9_gen_1840_relaxed__1_relaxed.cif,1.0011226,-1.44446244303873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Mn2PbF9_gen_1840_relaxed__1_relaxed.cif,-2.979792,Cs3Mn2PbF9_gen_1840_relaxed__1,4.4,4.223742416388575
CrystalLLM-with-sg,formula_Dy2Y4Ho2Tm_gen_453_relaxed__1_relaxed.cif,-0.0010147281,-0.3564077992506074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Y4Ho2Tm_gen_453_relaxed__1_relaxed.cif,0.048356682,Dy2Y4Ho2Tm_gen_453_relaxed__1,3.6666666666666665,1.8856180831641267
CrystalLLM-with-sg,formula_Cu2BPbSe4_gen_11434_relaxed__1_relaxed.cif,0.0022512674,-11.087738553033336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2BPbSe4_gen_11434_relaxed__1_relaxed.cif,0.52373636,Cu2BPbSe4_gen_11434_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Cs8Au3O_gen_4058_relaxed__1_relaxed.cif,0.99774337,-0.0152272234804926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs8Au3O_gen_4058_relaxed__1_relaxed.cif,-1.1469635,Cs8Au3O_gen_4058_relaxed__1,2.4375,0.9333240326917549
CrystalLLM-with-sg,formula_DyHo3Zn2_gen_9052_relaxed__1_relaxed.cif,-0.00089752674,-1.4173919398663175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHo3Zn2_gen_9052_relaxed__1_relaxed.cif,-0.3502156,DyHo3Zn2_gen_9052_relaxed__1,6.857142857142857,0.9897433186107869
CrystalLLM-with-sg,formula_DyCuGe_gen_3720_relaxed__1_relaxed.cif,-0.0010750704,-4.8571913493993726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCuGe_gen_3720_relaxed__1_relaxed.cif,-0.6483647,DyCuGe_gen_3720_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_CsRb8AgAu2_gen_7381_relaxed__1_relaxed.cif,-0.0013490617,-0.0058489960184501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb8AgAu2_gen_7381_relaxed__1_relaxed.cif,-0.15639701,CsRb8AgAu2_gen_7381_relaxed__1,3.6666666666666665,1.1055415967851332
CrystalLLM-with-sg,formula_CsV(AuS3)2_gen_11766_relaxed__1_relaxed.cif,1.001102,-0.2112967880119437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsV(AuS3)2_gen_11766_relaxed__1_relaxed.cif,-0.9329666,CsV(AuS3)2_gen_11766_relaxed__1,2.625,1.4086784586980805
CrystalLLM-with-sg,formula_Dy2AlPd2_gen_5577_relaxed__1_relaxed.cif,0.00021060929,-3.485075809552072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2AlPd2_gen_5577_relaxed__1_relaxed.cif,-0.44662714,Dy2AlPd2_gen_5577_relaxed__1,5.666666666666667,1.9720265943665387
CrystalLLM-with-sg,formula_Dy7In(GaIr)6_gen_3500_relaxed__1_relaxed.cif,-0.00010193139,6.091074249822241e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy7In(GaIr)6_gen_3500_relaxed__1_relaxed.cif,-0.7580309,Dy7In(GaIr)6_gen_3500_relaxed__1,4.0,2.70801280154532
CrystalLLM-with-sg,formula_Cs7RbAg3Au_gen_2930_relaxed__1_relaxed.cif,-0.0007091835,-0.0132494116058065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs7RbAg3Au_gen_2930_relaxed__1_relaxed.cif,-0.16127673,Cs7RbAg3Au_gen_2930_relaxed__1,3.0625,1.3448396744593758
CrystalLLM-with-sg,formula_Dy2ZnAg_gen_1100_relaxed__1_relaxed.cif,-0.0013354421,-1.0925441127994493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2ZnAg_gen_1100_relaxed__1_relaxed.cif,-0.26538363,Dy2ZnAg_gen_1100_relaxed__1,5.142857142857143,0.3499271061118826
CrystalLLM-with-sg,formula_Cs2Sr3MnI10_gen_866_relaxed__1_relaxed.cif,0.99777114,-0.2731935096322976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Sr3MnI10_gen_866_relaxed__1_relaxed.cif,-1.4136165,Cs2Sr3MnI10_gen_866_relaxed__1,2.466666666666667,1.7461067804945063
CrystalLLM-with-sg,formula_Cs4SrBr6_gen_6847_relaxed__1_relaxed.cif,0.9992753,-0.6542447680382116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4SrBr6_gen_6847_relaxed__1_relaxed.cif,-2.066984,Cs4SrBr6_gen_6847_relaxed__1,2.7857142857142856,1.4232042032265197
CrystalLLM-with-sg,formula_CsAs2I7_gen_9907_relaxed__1_relaxed.cif,0.9990338,-0.0391368143105684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAs2I7_gen_9907_relaxed__1_relaxed.cif,-0.7254169,CsAs2I7_gen_9907_relaxed__1,2.0,1.0540925533894598
CrystalLLM-with-sg,formula_Cs7KRb2O2_gen_5997_relaxed__1_relaxed.cif,-0.0013719685,-0.0319943622995148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs7KRb2O2_gen_5997_relaxed__1_relaxed.cif,-0.2545635,Cs7KRb2O2_gen_5997_relaxed__1,3.5,1.224744871391589
CrystalLLM-with-sg,formula_Cu2Ni3Sb_gen_10280_relaxed__1_relaxed.cif,-0.0006090775,-3.767766760315482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Ni3Sb_gen_10280_relaxed__1_relaxed.cif,0.47895077,Cu2Ni3Sb_gen_10280_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_DyYRuPt_gen_9563_relaxed__1_relaxed.cif,-0.0004791841,-3.481454742307644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyYRuPt_gen_9563_relaxed__1_relaxed.cif,-0.41288942,DyYRuPt_gen_9563_relaxed__1,4.25,2.8613807855648994
CrystalLLM-with-sg,formula_Er3Ge5Ir2_gen_5563_relaxed__1_relaxed.cif,0.0003579706,-1.2208319846928315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Ge5Ir2_gen_5563_relaxed__1_relaxed.cif,-0.750592,Er3Ge5Ir2_gen_5563_relaxed__1,3.3333333333333335,2.211083193570267
CrystalLLM-with-sg,formula_DyAlFe2_gen_11431_relaxed__1_relaxed.cif,-0.0004621558,-3.5422893072976747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAlFe2_gen_11431_relaxed__1_relaxed.cif,-0.16454862,DyAlFe2_gen_11431_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_CsKVBr6_gen_7595_relaxed__1_relaxed.cif,-0.007995684,-0.180272910899833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKVBr6_gen_7595_relaxed__1_relaxed.cif,-1.6098521,CsKVBr6_gen_7595_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Er2Mg5In4_gen_2702_relaxed__1_relaxed.cif,-0.0007932745,-1.2233537252168176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Mg5In4_gen_2702_relaxed__1_relaxed.cif,-0.17145768,Er2Mg5In4_gen_2702_relaxed__1,8.25,1.984313483298443
CrystalLLM-with-sg,formula_DyTl2PbSe4_gen_1820_relaxed__1_relaxed.cif,0.045936875,-8.805924138592055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTl2PbSe4_gen_1820_relaxed__1_relaxed.cif,-0.34301868,DyTl2PbSe4_gen_1820_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_Cs4MnCdInCoS8_gen_6397_relaxed__1_relaxed.cif,1.0000826,-0.0497249922011415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4MnCdInCoS8_gen_6397_relaxed__1_relaxed.cif,-1.028453,Cs4MnCdInCoS8_gen_6397_relaxed__1,2.789473684210526,1.4718033109589015
CrystalLLM-with-sg,formula_Cs2SrCdBr6_gen_6681_relaxed__1_relaxed.cif,0.99031985,-2.59884885088025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SrCdBr6_gen_6681_relaxed__1_relaxed.cif,-1.0603036,Cs2SrCdBr6_gen_6681_relaxed__1,3.5555555555555554,2.629368792488718
CrystalLLM-with-sg,formula_Dy4GaRu5_gen_9974_relaxed__1_relaxed.cif,-0.001218725,-3.836009466348005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4GaRu5_gen_9974_relaxed__1_relaxed.cif,-0.36320308,Dy4GaRu5_gen_9974_relaxed__1,7.8,3.6
CrystalLLM-with-sg,formula_CsKHg_gen_10827_relaxed__1_relaxed.cif,-0.0028680526,-0.0171139546799998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKHg_gen_10827_relaxed__1_relaxed.cif,-0.27991518,CsKHg_gen_10827_relaxed__1,4.0,2.309401076758503
CrystalLLM-with-sg,formula_CsICl4_gen_3046_relaxed__1_relaxed.cif,1.0010737,-5.9228379403855606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsICl4_gen_3046_relaxed__1_relaxed.cif,-1.2778852,CsICl4_gen_3046_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Er3Ga2SiRu3_gen_4493_relaxed__1_relaxed.cif,-0.0012600981,-1.595835949315506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Ga2SiRu3_gen_4493_relaxed__1_relaxed.cif,-0.6743895,Er3Ga2SiRu3_gen_4493_relaxed__1,4.666666666666667,3.2489314482696545
CrystalLLM-with-sg,formula_CsBi(AsSe)2_gen_10968_relaxed__1_relaxed.cif,0.9994153,-0.2120991787917645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBi(AsSe)2_gen_10968_relaxed__1_relaxed.cif,-0.5276839,CsBi(AsSe)2_gen_10968_relaxed__1,2.5,1.707825127659933
CrystalLLM-with-sg,formula_CsKH3_gen_11340_relaxed__1_relaxed.cif,0.99749565,-1.9024225768036045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKH3_gen_11340_relaxed__1_relaxed.cif,-0.24953732,CsKH3_gen_11340_relaxed__1,2.8,1.5999999999999999
CrystalLLM-with-sg,formula_Cs2S7_gen_8941_relaxed__1_relaxed.cif,1.0003103,-0.1490776157463198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2S7_gen_8941_relaxed__1_relaxed.cif,-0.85806787,Cs2S7_gen_8941_relaxed__1,2.5625,2.207055447876197
CrystalLLM-with-sg,formula_CsHg2F6_gen_1003_relaxed__1_relaxed.cif,1.0001849,-1.0191810604118656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHg2F6_gen_1003_relaxed__1_relaxed.cif,-1.914035,CsHg2F6_gen_1003_relaxed__1,2.3333333333333335,1.632993161855452
CrystalLLM-with-sg,formula_Cs3Tm2SbTe9_gen_7716_relaxed__1_relaxed.cif,0.9999038,-0.1186315219074227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Tm2SbTe9_gen_7716_relaxed__1_relaxed.cif,-1.401347,Cs3Tm2SbTe9_gen_7716_relaxed__1,3.2142857142857144,1.2637004294967236
CrystalLLM-with-sg,formula_Er2MgGa2_gen_8354_relaxed__1_relaxed.cif,-0.0010916479,-7.339447951940589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2MgGa2_gen_8354_relaxed__1_relaxed.cif,-0.53239304,Er2MgGa2_gen_8354_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Cu3HPt_gen_2346_relaxed__1_relaxed.cif,-0.0012599379,-28.3179799509652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu3HPt_gen_2346_relaxed__1_relaxed.cif,0.23902404,Cu3HPt_gen_2346_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_CuRh2Au_gen_10617_relaxed__1_relaxed.cif,0.0008852631,-3.236009603178297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuRh2Au_gen_10617_relaxed__1_relaxed.cif,0.5299779,CuRh2Au_gen_10617_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs3(GaSe2)2_gen_2191_relaxed__1_relaxed.cif,0.9969611,-3.054072994021801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3(GaSe2)2_gen_2191_relaxed__1_relaxed.cif,-1.1698121,Cs3(GaSe2)2_gen_2191_relaxed__1,4.666666666666667,4.546060565661952
CrystalLLM-with-sg,formula_CsRbPb_gen_3623_relaxed__1_relaxed.cif,0.06283553,-0.2363710091130759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbPb_gen_3623_relaxed__1_relaxed.cif,-0.1270433,CsRbPb_gen_3623_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_Cs2KTlCd_gen_1948_relaxed__1_relaxed.cif,-0.0029889792,-0.1694587620131554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2KTlCd_gen_1948_relaxed__1_relaxed.cif,-0.1862966,Cs2KTlCd_gen_1948_relaxed__1,3.0,1.6733200530681511
CrystalLLM-with-sg,formula_DyErTlIn_gen_5861_relaxed__1_relaxed.cif,-0.00011502206,-2.0038809654610046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyErTlIn_gen_5861_relaxed__1_relaxed.cif,-0.13136035,DyErTlIn_gen_5861_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs2Tl3InSn4_gen_5447_relaxed__1_relaxed.cif,0.0009118095,-0.1623589960282903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Tl3InSn4_gen_5447_relaxed__1_relaxed.cif,-0.19827114,Cs2Tl3InSn4_gen_5447_relaxed__1,7.2,5.418486873657627
CrystalLLM-with-sg,formula_Er3(TmTe2)4_gen_11078_relaxed__1_relaxed.cif,0.000102214515,-1.1169639216900802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3(TmTe2)4_gen_11078_relaxed__1_relaxed.cif,-1.6003973,Er3(TmTe2)4_gen_11078_relaxed__1,5.142857142857143,0.8329931278350431
CrystalLLM-with-sg,formula_Er3Ga7Pd2_gen_10229_relaxed__1_relaxed.cif,-0.00023426488,-0.0025301526606118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Ga7Pd2_gen_10229_relaxed__1_relaxed.cif,-0.7275411,Er3Ga7Pd2_gen_10229_relaxed__1,6.285714285714286,1.8294640678379568
CrystalLLM-with-sg,formula_CsRb2SrBr5_gen_4212_relaxed__1_relaxed.cif,0.9991795,-0.1923882780876397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb2SrBr5_gen_4212_relaxed__1_relaxed.cif,-2.1554966,CsRb2SrBr5_gen_4212_relaxed__1,2.3333333333333335,1.3333333333333333
CrystalLLM-with-sg,formula_Cs4Ce3ScSe8_gen_6682_relaxed__1_relaxed.cif,0.9985645,-9.41955589062773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4Ce3ScSe8_gen_6682_relaxed__1_relaxed.cif,-1.8354625,Cs4Ce3ScSe8_gen_6682_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_CsCdBr4_gen_5003_relaxed__1_relaxed.cif,0.99821556,-0.1449284426912689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCdBr4_gen_5003_relaxed__1_relaxed.cif,-1.3231877,CsCdBr4_gen_5003_relaxed__1,2.5,1.8929694486000912
CrystalLLM-with-sg,formula_Cs3SiH5_gen_5944_relaxed__1_relaxed.cif,0.99670136,-4.881769521897337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3SiH5_gen_5944_relaxed__1_relaxed.cif,-0.17627609,Cs3SiH5_gen_5944_relaxed__1,2.5,2.29128784747792
CrystalLLM-with-sg,formula_DyCuPRu_gen_4116_relaxed__1_relaxed.cif,-0.0013926439,-1.535757821407688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCuPRu_gen_4116_relaxed__1_relaxed.cif,-0.67859244,DyCuPRu_gen_4116_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_DyGa2CoIr_gen_6374_relaxed__1_relaxed.cif,0.00012110174,-5.125267468985896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyGa2CoIr_gen_6374_relaxed__1_relaxed.cif,0.42229602,DyGa2CoIr_gen_6374_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_CsYFeCl6_gen_10622_relaxed__1_relaxed.cif,0.99545574,-0.961641846423054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsYFeCl6_gen_10622_relaxed__1_relaxed.cif,-2.049911,CsYFeCl6_gen_10622_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Dy3MgCo2_gen_9708_relaxed__1_relaxed.cif,-0.00083607435,-0.4392181371127286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3MgCo2_gen_9708_relaxed__1_relaxed.cif,-0.7369045,Dy3MgCo2_gen_9708_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Cs7Ag2BrO2_gen_8821_relaxed__1_relaxed.cif,0.99808764,-0.0295593736572506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs7Ag2BrO2_gen_8821_relaxed__1_relaxed.cif,-1.3108373,Cs7Ag2BrO2_gen_8821_relaxed__1,2.1666666666666665,1.4624940645653537
CrystalLLM-with-sg,formula_CsLiTmO3_gen_5229_relaxed__1_relaxed.cif,0.0011540577,-4.054842130803921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLiTmO3_gen_5229_relaxed__1_relaxed.cif,-2.178296,CsLiTmO3_gen_5229_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_Dy2ZnIrC_gen_10796_relaxed__1_relaxed.cif,-0.00014414638,-8.623261239002632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2ZnIrC_gen_10796_relaxed__1_relaxed.cif,-0.5069598,Dy2ZnIrC_gen_10796_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Cs3Tl4F8_gen_2788_relaxed__1_relaxed.cif,0.99885166,-0.0538517485119824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Tl4F8_gen_2788_relaxed__1_relaxed.cif,-2.3574522,Cs3Tl4F8_gen_2788_relaxed__1,2.2,0.9092121131323905
CrystalLLM-with-sg,formula_Dy3Mg12Pb_gen_2947_relaxed__1_relaxed.cif,-0.0011816323,-0.0110002080701595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Mg12Pb_gen_2947_relaxed__1_relaxed.cif,-0.23264626,Dy3Mg12Pb_gen_2947_relaxed__1,11.6875,0.582961190818051
CrystalLLM-with-sg,formula_CsSbHF7_gen_879_relaxed__1_relaxed.cif,1.0028741,-3.3843179751119674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsSbHF7_gen_879_relaxed__1_relaxed.cif,-2.657202,CsSbHF7_gen_879_relaxed__1,1.7777777777777777,1.4740554623801776
CrystalLLM-with-sg,formula_CsSm2TmSnSO2_gen_6158_relaxed__1_relaxed.cif,0.00060634315,-2.723538168732702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsSm2TmSnSO2_gen_6158_relaxed__1_relaxed.cif,-2.3696604,CsSm2TmSnSO2_gen_6158_relaxed__1,2.0,1.4907119849998598
CrystalLLM-with-sg,formula_Cs3CeI8_gen_8856_relaxed__1_relaxed.cif,0.9986936,-0.3570206063446707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3CeI8_gen_8856_relaxed__1_relaxed.cif,-1.6744634,Cs3CeI8_gen_8856_relaxed__1,2.272727272727273,1.1354541815269816
CrystalLLM-with-sg,formula_DyHfSc2N4_gen_9041_relaxed__1_relaxed.cif,-0.0020228848,-2.0505174388619938e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHfSc2N4_gen_9041_relaxed__1_relaxed.cif,-2.0089078,DyHfSc2N4_gen_9041_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cu4Pt5_gen_9771_relaxed__1_relaxed.cif,-0.0021634586,-1.251883448750063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu4Pt5_gen_9771_relaxed__1_relaxed.cif,-0.123500034,Cu4Pt5_gen_9771_relaxed__1,8.666666666666666,2.8674417556808756
CrystalLLM-with-sg,formula_DyLuZnPd_gen_8235_relaxed__1_relaxed.cif,0.00023729354,-0.1676850570200683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyLuZnPd_gen_8235_relaxed__1_relaxed.cif,0.025866121,DyLuZnPd_gen_8235_relaxed__1,1.7142857142857142,1.749635530559413
CrystalLLM-with-sg,formula_DyHo2SnS6_gen_6466_relaxed__1_relaxed.cif,1.0012419,-0.0884636142540875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHo2SnS6_gen_6466_relaxed__1_relaxed.cif,-1.9843633,DyHo2SnS6_gen_6466_relaxed__1,3.8947368421052633,1.1650496642725607
CrystalLLM-with-sg,formula_DyAu3_gen_1807_relaxed__1_relaxed.cif,0.00034772605,-2.189313894729568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAu3_gen_1807_relaxed__1_relaxed.cif,-0.34626102,DyAu3_gen_1807_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Dy2Er11Sc5_gen_11635_relaxed__1_relaxed.cif,-0.0016632229,-0.5347875420631182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Er11Sc5_gen_11635_relaxed__1_relaxed.cif,0.032084048,Dy2Er11Sc5_gen_11635_relaxed__1,6.818181818181818,1.1922615498730909
CrystalLLM-with-sg,formula_Cs8Cl7_gen_6189_relaxed__1_relaxed.cif,1.0014752,-0.0758296718058072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs8Cl7_gen_6189_relaxed__1_relaxed.cif,-2.2043734,Cs8Cl7_gen_6189_relaxed__1,4.0,0.816496580927726
CrystalLLM-with-sg,formula_DyY2ErS6_gen_9932_relaxed__1_relaxed.cif,-0.0025673881,-0.0817133042300935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyY2ErS6_gen_9932_relaxed__1_relaxed.cif,-2.2523453,DyY2ErS6_gen_9932_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_Cs3CdCuPdF9_gen_11294_relaxed__1_relaxed.cif,0.0011044033,-0.9600473784582748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3CdCuPdF9_gen_11294_relaxed__1_relaxed.cif,-2.1203332,Cs3CdCuPdF9_gen_11294_relaxed__1,2.0,1.61245154965971
CrystalLLM-with-sg,formula_DyEr2ScSe4_gen_1800_relaxed__1_relaxed.cif,-0.0010087937,-8.147068269986343e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyEr2ScSe4_gen_1800_relaxed__1_relaxed.cif,-1.8953018,DyEr2ScSe4_gen_1800_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CsTlTeMoO7_gen_1607_relaxed__1_relaxed.cif,0.9994408,-1.2572489135302698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTlTeMoO7_gen_1607_relaxed__1_relaxed.cif,-1.7922002,CsTlTeMoO7_gen_1607_relaxed__1,2.3,1.6155494421403511
CrystalLLM-with-sg,formula_CsRbPb4_gen_4499_relaxed__1_relaxed.cif,0.7544811,-0.0467073804172052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbPb4_gen_4499_relaxed__1_relaxed.cif,-0.20144206,CsRbPb4_gen_4499_relaxed__1,4.454545454545454,1.0756508696544755
CrystalLLM-with-sg,formula_CsCeAuBr6_gen_2459_relaxed__1_relaxed.cif,0.0012721904,-1.330207018231876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCeAuBr6_gen_2459_relaxed__1_relaxed.cif,-1.6909384,CsCeAuBr6_gen_2459_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Cs5Rb4Hg2Br9_gen_3894_relaxed__1_relaxed.cif,0.9986839,-0.0204950721991084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5Rb4Hg2Br9_gen_3894_relaxed__1_relaxed.cif,-1.3783154,Cs5Rb4Hg2Br9_gen_3894_relaxed__1,4.333333333333333,1.3984117975602022
CrystalLLM-with-sg,formula_CsPr(FeCl4)2_gen_8307_relaxed__1_relaxed.cif,1.0027878,-2.231810408507086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPr(FeCl4)2_gen_8307_relaxed__1_relaxed.cif,-1.9566334,CsPr(FeCl4)2_gen_8307_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-with-sg,formula_Cs3Na3(InP2)2_gen_2787_relaxed__1_relaxed.cif,-0.0015650839,-1.9298969413456737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Na3(InP2)2_gen_2787_relaxed__1_relaxed.cif,-0.29090905,Cs3Na3(InP2)2_gen_2787_relaxed__1,3.125,1.5360257159305635
CrystalLLM-with-sg,formula_Cs3Ba2RhO6_gen_996_relaxed__1_relaxed.cif,2.4586916e-06,-1.9589061631422489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Ba2RhO6_gen_996_relaxed__1_relaxed.cif,-1.084531,Cs3Ba2RhO6_gen_996_relaxed__1,2.6666666666666665,2.7487370837451075
CrystalLLM-with-sg,formula_DyCoIr_gen_6304_relaxed__1_relaxed.cif,-0.0012299754,-4.2278702777554926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCoIr_gen_6304_relaxed__1_relaxed.cif,-0.6028466,DyCoIr_gen_6304_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_CsRe2Hg3O8_gen_10626_relaxed__1_relaxed.cif,0.9985857,-1.807799577934208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRe2Hg3O8_gen_10626_relaxed__1_relaxed.cif,-1.4197019,CsRe2Hg3O8_gen_10626_relaxed__1,1.9166666666666667,1.7539637649874324
CrystalLLM-with-sg,formula_CsBi3Pt_gen_5659_relaxed__1_relaxed.cif,-0.0016775467,-0.5549352051683032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBi3Pt_gen_5659_relaxed__1_relaxed.cif,-0.33393532,CsBi3Pt_gen_5659_relaxed__1,3.75,1.7853571071357126
CrystalLLM-with-sg,formula_Cs3CaBr6_gen_3007_relaxed__1_relaxed.cif,0.9985919,-0.1071631627577031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3CaBr6_gen_3007_relaxed__1_relaxed.cif,-2.1249368,Cs3CaBr6_gen_3007_relaxed__1,2.3333333333333335,1.3984117975602022
CrystalLLM-with-sg,formula_CsK2GeI8_gen_11828_relaxed__1_relaxed.cif,0.99859643,-0.1062028758143767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK2GeI8_gen_11828_relaxed__1_relaxed.cif,-1.095932,CsK2GeI8_gen_11828_relaxed__1,2.25,1.5343293866268306
CrystalLLM-with-sg,formula_Dy2Mg(TlSe2)3_gen_7775_relaxed__1_relaxed.cif,0.030953638,-4.353976907436848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Mg(TlSe2)3_gen_7775_relaxed__1_relaxed.cif,-0.8580247,Dy2Mg(TlSe2)3_gen_7775_relaxed__1,1.75,0.4330127018922193
CrystalLLM-with-sg,formula_Cs6AgOF2_gen_9689_relaxed__1_relaxed.cif,0.0014654212,-1.0804368096252144e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs6AgOF2_gen_9689_relaxed__1_relaxed.cif,-1.6767931,Cs6AgOF2_gen_9689_relaxed__1,4.0,2.1081851067789197
CrystalLLM-with-sg,formula_Cs2TlPdAu6_gen_4227_relaxed__1_relaxed.cif,-0.0005097464,-4.569741808848263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TlPdAu6_gen_4227_relaxed__1_relaxed.cif,-0.2004121,Cs2TlPdAu6_gen_4227_relaxed__1,5.7,0.45825756949558405
CrystalLLM-with-sg,formula_Dy2MgPd_gen_6431_relaxed__1_relaxed.cif,-0.001466915,-2.076596889032398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2MgPd_gen_6431_relaxed__1_relaxed.cif,-0.031288117,Dy2MgPd_gen_6431_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Dy3AlAu2_gen_11764_relaxed__1_relaxed.cif,-0.00025152788,-1.728535336905779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3AlAu2_gen_11764_relaxed__1_relaxed.cif,-0.5328771,Dy3AlAu2_gen_11764_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Cs3Rb3VBr8_gen_2678_relaxed__1_relaxed.cif,-0.0022788197,-3.443015669390637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Rb3VBr8_gen_2678_relaxed__1_relaxed.cif,0.65118396,Cs3Rb3VBr8_gen_2678_relaxed__1,3.8,4.06939798987516
CrystalLLM-with-sg,formula_Cs3K2HoI9_gen_8126_relaxed__1_relaxed.cif,0.99936366,-1.2514655409294906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3K2HoI9_gen_8126_relaxed__1_relaxed.cif,-1.56247,Cs3K2HoI9_gen_8126_relaxed__1,3.066666666666667,2.8394052585395806
CrystalLLM-with-sg,formula_Cu3Ir_gen_1056_relaxed__1_relaxed.cif,-0.000112805516,4.6914921529597283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu3Ir_gen_1056_relaxed__1_relaxed.cif,0.017653763,Cu3Ir_gen_1056_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cs9K2InAu8_gen_6052_relaxed__1_relaxed.cif,-0.001914762,-0.0065894293818065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs9K2InAu8_gen_6052_relaxed__1_relaxed.cif,-0.34875536,Cs9K2InAu8_gen_6052_relaxed__1,3.111111111111111,1.1493422703098446
CrystalLLM-with-sg,formula_DyTl3_gen_9338_relaxed__1_relaxed.cif,-4.5008957e-05,-1.569129392654199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTl3_gen_9338_relaxed__1_relaxed.cif,0.38032588,DyTl3_gen_9338_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Er2MgAl3Zn4_gen_2358_relaxed__1_relaxed.cif,-0.00055257976,-4.570870334661595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2MgAl3Zn4_gen_2358_relaxed__1_relaxed.cif,-0.3366856,Er2MgAl3Zn4_gen_2358_relaxed__1,3.7777777777777777,1.6850834320114558
CrystalLLM-with-sg,formula_CsK3Se2_gen_9952_relaxed__1_relaxed.cif,0.9965137,-0.2498347510235354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK3Se2_gen_9952_relaxed__1_relaxed.cif,-1.1952955,CsK3Se2_gen_9952_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_CsVAsBr6_gen_1476_relaxed__1_relaxed.cif,0.9992837,-0.0453595933358124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsVAsBr6_gen_1476_relaxed__1_relaxed.cif,-1.2497525,CsVAsBr6_gen_1476_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Cs3Rb3Hg2F12_gen_9723_relaxed__1_relaxed.cif,0.99953854,-1.5900040707797582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Rb3Hg2F12_gen_9723_relaxed__1_relaxed.cif,-2.3775468,Cs3Rb3Hg2F12_gen_9723_relaxed__1,2.6,1.4966629547095767
CrystalLLM-with-sg,formula_CuI_gen_10415_relaxed__1_relaxed.cif,1.001,-0.0269617760798535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuI_gen_10415_relaxed__1_relaxed.cif,-0.19349769,CuI_gen_10415_relaxed__1,4.333333333333333,1.1055415967851332
CrystalLLM-with-sg,formula_Cs2NdGaCl6_gen_1300_relaxed__1_relaxed.cif,0.99938536,-2.842415339418532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2NdGaCl6_gen_1300_relaxed__1_relaxed.cif,-1.8568254,Cs2NdGaCl6_gen_1300_relaxed__1,4.2,4.354308211415448
CrystalLLM-with-sg,formula_Cu4Pt7_gen_7201_relaxed__1_relaxed.cif,-0.0014762208,-0.5532701908732786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu4Pt7_gen_7201_relaxed__1_relaxed.cif,-0.09395819,Cu4Pt7_gen_7201_relaxed__1,9.0,1.9148542155126762
CrystalLLM-with-sg,formula_Cu6SbAs2_gen_2619_relaxed__1_relaxed.cif,0.0004313141,-0.2001855578971829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu6SbAs2_gen_2619_relaxed__1_relaxed.cif,0.014119357,Cu6SbAs2_gen_2619_relaxed__1,5.4,1.3564659966250536
CrystalLLM-with-sg,formula_CuPd3_gen_10299_relaxed__1_relaxed.cif,-5.312264e-06,9.35859764129186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPd3_gen_10299_relaxed__1_relaxed.cif,-0.08296751,CuPd3_gen_10299_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_DyHo4S7_gen_6248_relaxed__1_relaxed.cif,-0.0020761415,-2.224078239705379e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHo4S7_gen_6248_relaxed__1_relaxed.cif,-2.3563256,DyHo4S7_gen_6248_relaxed__1,5.333333333333333,0.816496580927726
CrystalLLM-with-sg,formula_CuSiF6_gen_2603_relaxed__1_relaxed.cif,0.0004900582,-3.7230206624883473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuSiF6_gen_2603_relaxed__1_relaxed.cif,-1.3889841,CuSiF6_gen_2603_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_CuSn2Au3_gen_7408_relaxed__1_relaxed.cif,0.0020548217,-0.9925787079738636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuSn2Au3_gen_7408_relaxed__1_relaxed.cif,-0.018121064,CuSn2Au3_gen_7408_relaxed__1,5.333333333333333,1.3743685418725538
CrystalLLM-with-sg,formula_Dy2Be3Ge3Au2_gen_6298_relaxed__1_relaxed.cif,-0.00047057867,-0.0539860659524856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Be3Ge3Au2_gen_6298_relaxed__1_relaxed.cif,-0.513374,Dy2Be3Ge3Au2_gen_6298_relaxed__1,5.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_CsIn(AsAu)2_gen_10567_relaxed__1_relaxed.cif,0.00019204989,-0.6897756512394255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsIn(AsAu)2_gen_10567_relaxed__1_relaxed.cif,-0.27335453,CsIn(AsAu)2_gen_10567_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_CsKNiCl6_gen_9371_relaxed__1_relaxed.cif,0.99960554,-2.6349483952070183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKNiCl6_gen_9371_relaxed__1_relaxed.cif,-1.4095324,CsKNiCl6_gen_9371_relaxed__1,3.3333333333333335,3.681787005729087
CrystalLLM-with-sg,formula_Dy3Y2Er7_gen_6195_relaxed__1_relaxed.cif,-0.0011080429,-0.0341846152306903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Y2Er7_gen_6195_relaxed__1_relaxed.cif,0.03826116,Dy3Y2Er7_gen_6195_relaxed__1,8.0,1.0690449676496976
CrystalLLM-with-sg,formula_Cs3Pr3MnS8_gen_4665_relaxed__1_relaxed.cif,0.00068946555,2.394593431902404e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Pr3MnS8_gen_4665_relaxed__1_relaxed.cif,-1.1038141,Cs3Pr3MnS8_gen_4665_relaxed__1,6.0,3.0
CrystalLLM-with-sg,formula_Dy4Al3Cd2Rh_gen_4539_relaxed__1_relaxed.cif,-8.863583e-05,-0.6975262155204642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4Al3Cd2Rh_gen_4539_relaxed__1_relaxed.cif,-0.81125355,Dy4Al3Cd2Rh_gen_4539_relaxed__1,5.454545454545454,2.31059364129797
CrystalLLM-with-sg,formula_CsTlSn_gen_461_relaxed__1_relaxed.cif,0.0018739775,-3.9198815268584304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTlSn_gen_461_relaxed__1_relaxed.cif,-0.23786508,CsTlSn_gen_461_relaxed__1,4.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_DyNiGeSe3_gen_4991_relaxed__1_relaxed.cif,0.00064552575,-0.1211657140297239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyNiGeSe3_gen_4991_relaxed__1_relaxed.cif,-0.9613745,DyNiGeSe3_gen_4991_relaxed__1,3.0,2.449489742783178
CrystalLLM-with-sg,formula_CsNa3HAu_gen_5511_relaxed__1_relaxed.cif,0.08165619,-4.073534393533346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa3HAu_gen_5511_relaxed__1_relaxed.cif,-0.24035048,CsNa3HAu_gen_5511_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_Dy2ZnAg4Ge3_gen_8445_relaxed__1_relaxed.cif,-0.0011732429,-1.1632384821784534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2ZnAg4Ge3_gen_8445_relaxed__1_relaxed.cif,-0.25719088,Dy2ZnAg4Ge3_gen_8445_relaxed__1,6.8,1.469693845669907
CrystalLLM-with-sg,formula_Cs3Bi3Sb2_gen_3431_relaxed__1_relaxed.cif,0.9975642,-0.6883520105995093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Bi3Sb2_gen_3431_relaxed__1_relaxed.cif,-0.3114127,Cs3Bi3Sb2_gen_3431_relaxed__1,2.875,0.5994789404140899
CrystalLLM-with-sg,formula_CsRbNaHg_gen_4066_relaxed__1_relaxed.cif,-0.0016318932,-2.5542980696979445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbNaHg_gen_4066_relaxed__1_relaxed.cif,-0.20968544,CsRbNaHg_gen_4066_relaxed__1,3.25,0.4330127018922193
CrystalLLM-with-sg,formula_Dy6Sn2Hg_gen_1101_relaxed__1_relaxed.cif,-0.0010804646,3.295122944936942e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6Sn2Hg_gen_1101_relaxed__1_relaxed.cif,-0.55287445,Dy6Sn2Hg_gen_1101_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CsGaOsO6_gen_5820_relaxed__1_relaxed.cif,0.9997041,-0.5271533306016161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsGaOsO6_gen_5820_relaxed__1_relaxed.cif,-1.8105962,CsGaOsO6_gen_5820_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_CuTe_gen_10983_relaxed__1_relaxed.cif,-0.0004526861,-2.48950952071445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuTe_gen_10983_relaxed__1_relaxed.cif,-0.22162631,CuTe_gen_10983_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_CsTl5Cd4_gen_5300_relaxed__1_relaxed.cif,-0.0025047138,-0.3397112196956184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl5Cd4_gen_5300_relaxed__1_relaxed.cif,-0.075430945,CsTl5Cd4_gen_5300_relaxed__1,6.5,3.0
CrystalLLM-with-sg,formula_DyTmAlIn_gen_10324_relaxed__1_relaxed.cif,-5.327165e-05,-3.0221634960174004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTmAlIn_gen_10324_relaxed__1_relaxed.cif,-0.3627904,DyTmAlIn_gen_10324_relaxed__1,4.5,2.0615528128088303
CrystalLLM-with-sg,formula_CuPdCl4_gen_9964_relaxed__1_relaxed.cif,1.0001906,-0.0768172074457203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPdCl4_gen_9964_relaxed__1_relaxed.cif,-0.83997,CuPdCl4_gen_9964_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_Cu2SnPt_gen_11225_relaxed__1_relaxed.cif,0.00047114864,-7.707428835309801e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2SnPt_gen_11225_relaxed__1_relaxed.cif,-0.22845112,Cu2SnPt_gen_11225_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsAg2GeAu_gen_7458_relaxed__1_relaxed.cif,-0.0008875206,-0.484551322532748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAg2GeAu_gen_7458_relaxed__1_relaxed.cif,-0.1648426,CsAg2GeAu_gen_7458_relaxed__1,3.75,2.48746859276655
CrystalLLM-with-sg,formula_Cs2Ti4O9_gen_8832_relaxed__1_relaxed.cif,0.0007080436,-1.5986993859677938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Ti4O9_gen_8832_relaxed__1_relaxed.cif,-2.7751567,Cs2Ti4O9_gen_8832_relaxed__1,3.076923076923077,0.997037030524286
CrystalLLM-with-sg,formula_Er2TmRu3_gen_1930_relaxed__1_relaxed.cif,-0.00048772618,-3.9017785695260994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2TmRu3_gen_1930_relaxed__1_relaxed.cif,-0.214546,Er2TmRu3_gen_1930_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_Cs3In(SnTe2)2_gen_2470_relaxed__1_relaxed.cif,1.0011253,-0.4455158685941584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3In(SnTe2)2_gen_2470_relaxed__1_relaxed.cif,-0.823269,Cs3In(SnTe2)2_gen_2470_relaxed__1,3.2222222222222223,1.314684396244359
CrystalLLM-with-sg,formula_DyHoCu4_gen_7029_relaxed__1_relaxed.cif,-1.6473234e-05,-1.7058095944112976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHoCu4_gen_7029_relaxed__1_relaxed.cif,-0.13717091,DyHoCu4_gen_7029_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Dy8Ge2PS5_gen_2938_relaxed__1_relaxed.cif,0.99845076,-4.004398543084345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8Ge2PS5_gen_2938_relaxed__1_relaxed.cif,-1.8628418,Dy8Ge2PS5_gen_2938_relaxed__1,3.5,1.3228756555322954
CrystalLLM-with-sg,formula_DyHg(BiO2)2_gen_1306_relaxed__1_relaxed.cif,-0.00013193488,-0.7736709651540403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHg(BiO2)2_gen_1306_relaxed__1_relaxed.cif,-2.120244,DyHg(BiO2)2_gen_1306_relaxed__1,5.5,2.7838821814150108
CrystalLLM-with-sg,formula_CsTl6Sn_gen_4526_relaxed__1_relaxed.cif,0.0009826757,-7.611393372915027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl6Sn_gen_4526_relaxed__1_relaxed.cif,-0.06482903,CsTl6Sn_gen_4526_relaxed__1,6.25,3.897114317029974
CrystalLLM-with-sg,formula_Cs3Ag2AuBr8_gen_11292_relaxed__1_relaxed.cif,0.9971545,-0.0388787815636301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Ag2AuBr8_gen_11292_relaxed__1_relaxed.cif,-1.1313589,Cs3Ag2AuBr8_gen_11292_relaxed__1,3.0,2.065591117977289
CrystalLLM-with-sg,formula_Cs3La(PrS3)2_gen_7002_relaxed__1_relaxed.cif,0.99869263,-4.2205056668307135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3La(PrS3)2_gen_7002_relaxed__1_relaxed.cif,-1.63111,Cs3La(PrS3)2_gen_7002_relaxed__1,3.6,2.870540018881465
CrystalLLM-with-sg,formula_Dy2Er3Cu2_gen_11741_relaxed__1_relaxed.cif,-6.0547143e-05,-6.862914954505074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Er3Cu2_gen_11741_relaxed__1_relaxed.cif,-0.115082905,Dy2Er3Cu2_gen_11741_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Dy3InTe8_gen_4957_relaxed__1_relaxed.cif,0.9993049,-0.0575539190346649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3InTe8_gen_4957_relaxed__1_relaxed.cif,-1.1120651,Dy3InTe8_gen_4957_relaxed__1,4.8,1.6
CrystalLLM-with-sg,formula_Dy3Al_gen_9464_relaxed__1_relaxed.cif,-0.0003542751,-1.8355611961635232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Al_gen_9464_relaxed__1_relaxed.cif,-0.3005813,Dy3Al_gen_9464_relaxed__1,4.0,3.0
CrystalLLM-with-sg,formula_CsAgBr2_gen_9359_relaxed__1_relaxed.cif,0.0063028075,-1.1724843987766922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAgBr2_gen_9359_relaxed__1_relaxed.cif,-1.2269987,CsAgBr2_gen_9359_relaxed__1,4.0,2.9760952365713798
CrystalLLM-with-sg,formula_Dy3Cu4_gen_9168_relaxed__1_relaxed.cif,-0.00031078234,3.63958745340809e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Cu4_gen_9168_relaxed__1_relaxed.cif,-0.24629456,Dy3Cu4_gen_9168_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Cs2SnBr6_gen_5492_relaxed__1_relaxed.cif,0.8369546,-2.5184999141050013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SnBr6_gen_5492_relaxed__1_relaxed.cif,-1.2313325,Cs2SnBr6_gen_5492_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs2SmTlBr6_gen_416_relaxed__1_relaxed.cif,0.99620736,-1.2735563150884397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SmTlBr6_gen_416_relaxed__1_relaxed.cif,-1.6344103,Cs2SmTlBr6_gen_416_relaxed__1,2.4,1.6248076809271919
CrystalLLM-with-sg,formula_Er(Mn3Si)3_gen_909_relaxed__1_relaxed.cif,-0.0012406632,-2.09754298794594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er(Mn3Si)3_gen_909_relaxed__1_relaxed.cif,-0.37333894,Er(Mn3Si)3_gen_909_relaxed__1,4.444444444444445,1.4989708403591155
CrystalLLM-with-sg,formula_Cs9K4O_gen_6022_relaxed__1_relaxed.cif,1.0014799,-0.0394910654528849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs9K4O_gen_6022_relaxed__1_relaxed.cif,-1.2216054,Cs9K4O_gen_6022_relaxed__1,3.0,1.4552137502179978
CrystalLLM-with-sg,formula_DyEr2Pb_gen_3987_relaxed__1_relaxed.cif,-0.00062219054,-2.2404586930304395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyEr2Pb_gen_3987_relaxed__1_relaxed.cif,0.23941353,DyEr2Pb_gen_3987_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Dy2Zn5Ga3_gen_8127_relaxed__1_relaxed.cif,-0.0015340373,-1.5868275007170651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Zn5Ga3_gen_8127_relaxed__1_relaxed.cif,-0.3095668,Dy2Zn5Ga3_gen_8127_relaxed__1,5.142857142857143,2.2946254863155726
CrystalLLM-with-sg,formula_CsTl2InSn_gen_11_relaxed__1_relaxed.cif,1.0012156,-1.4273609627815025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl2InSn_gen_11_relaxed__1_relaxed.cif,-0.16276811,CsTl2InSn_gen_11_relaxed__1,4.125,1.2686114456365274
CrystalLLM-with-sg,formula_CsNa2SmCl6_gen_6061_relaxed__1_relaxed.cif,0.9963691,-3.3350807720122826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa2SmCl6_gen_6061_relaxed__1_relaxed.cif,-2.4610887,CsNa2SmCl6_gen_6061_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_CsNa2_gen_5033_relaxed__1_relaxed.cif,0.004627414,-0.0900738628960865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa2_gen_5033_relaxed__1_relaxed.cif,0.024326995,CsNa2_gen_5033_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Dy2Y5Ir4_gen_5448_relaxed__1_relaxed.cif,-0.00039376318,-2.8120618291629214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Y5Ir4_gen_5448_relaxed__1_relaxed.cif,-0.6667671,Dy2Y5Ir4_gen_5448_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_CsIF4_gen_6318_relaxed__1_relaxed.cif,0.9991095,-0.3544448493345072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsIF4_gen_6318_relaxed__1_relaxed.cif,-2.1478002,CsIF4_gen_6318_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_CsTiCrI6_gen_10996_relaxed__1_relaxed.cif,0.0009894222,-0.0092797946679114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTiCrI6_gen_10996_relaxed__1_relaxed.cif,-1.0546606,CsTiCrI6_gen_10996_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Cs5Au3_gen_10841_relaxed__1_relaxed.cif,0.0014229044,-0.4359316828342623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5Au3_gen_10841_relaxed__1_relaxed.cif,-0.23368227,Cs5Au3_gen_10841_relaxed__1,1.75,0.4330127018922193
CrystalLLM-with-sg,formula_Er3(Sn2Pd)2_gen_5772_relaxed__1_relaxed.cif,0.0010462292,-0.2957062603009773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3(Sn2Pd)2_gen_5772_relaxed__1_relaxed.cif,-0.74153817,Er3(Sn2Pd)2_gen_5772_relaxed__1,8.4,2.244994432064365
CrystalLLM-with-sg,formula_Cs3In3(BiI6)2_gen_10801_relaxed__1_relaxed.cif,0.9998152,-0.1492115324127672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3In3(BiI6)2_gen_10801_relaxed__1_relaxed.cif,-1.0420064,Cs3In3(BiI6)2_gen_10801_relaxed__1,2.0,1.2833778958394957
CrystalLLM-with-sg,formula_CuH2(PdSe)2_gen_10401_relaxed__1_relaxed.cif,-0.0011277273,-0.2612172665934026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuH2(PdSe)2_gen_10401_relaxed__1_relaxed.cif,-0.33653736,CuH2(PdSe)2_gen_10401_relaxed__1,2.75,1.479019945774904
CrystalLLM-with-sg,formula_Er2OsPd_gen_11458_relaxed__1_relaxed.cif,2.541393e-05,-2.612319387827937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2OsPd_gen_11458_relaxed__1_relaxed.cif,0.39265153,Er2OsPd_gen_11458_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_DyY3Tl3Se8_gen_5027_relaxed__1_relaxed.cif,0.99987364,-9.120083595320009e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyY3Tl3Se8_gen_5027_relaxed__1_relaxed.cif,-1.4090775,DyY3Tl3Se8_gen_5027_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Cs2Rb(BiS2)2_gen_11084_relaxed__1_relaxed.cif,0.99867725,-1.306134373264011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb(BiS2)2_gen_11084_relaxed__1_relaxed.cif,-0.9260186,Cs2Rb(BiS2)2_gen_11084_relaxed__1,3.1666666666666665,1.7716909687891083
CrystalLLM-with-sg,formula_CsDySnBr6_gen_10140_relaxed__1_relaxed.cif,0.9987526,-0.1762210230293832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsDySnBr6_gen_10140_relaxed__1_relaxed.cif,-1.9208958,CsDySnBr6_gen_10140_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_DyScAs_gen_6996_relaxed__1_relaxed.cif,-0.0012554675,-1.042470595194382e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyScAs_gen_6996_relaxed__1_relaxed.cif,-1.0449274,DyScAs_gen_6996_relaxed__1,6.0,1.632993161855452
CrystalLLM-with-sg,formula_CsTb3SiI5_gen_7407_relaxed__1_relaxed.cif,-0.0020319484,-0.119350922972945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTb3SiI5_gen_7407_relaxed__1_relaxed.cif,-1.4666514,CsTb3SiI5_gen_7407_relaxed__1,2.75,1.713913650100261
CrystalLLM-with-sg,formula_Dy6P3HS2_gen_11978_relaxed__1_relaxed.cif,-0.00016412511,-3.775680192793097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6P3HS2_gen_11978_relaxed__1_relaxed.cif,-1.5602334,Dy6P3HS2_gen_11978_relaxed__1,3.4285714285714284,1.9897697538834456
CrystalLLM-with-sg,formula_CsNa(InI4)2_gen_6939_relaxed__1_relaxed.cif,0.998844,-0.0676645728982611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa(InI4)2_gen_6939_relaxed__1_relaxed.cif,-1.002482,CsNa(InI4)2_gen_6939_relaxed__1,2.5,1.9364916731037085
CrystalLLM-with-sg,formula_Cs3KPt_gen_4472_relaxed__1_relaxed.cif,0.001629822,-9.919896143507138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3KPt_gen_4472_relaxed__1_relaxed.cif,0.12130505,Cs3KPt_gen_4472_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Cs6RbNa5Au4_gen_7554_relaxed__1_relaxed.cif,0.9988619,-0.2813038948482681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs6RbNa5Au4_gen_7554_relaxed__1_relaxed.cif,-1.5710605,Cs6RbNa5Au4_gen_7554_relaxed__1,2.2,1.0456258094238748
CrystalLLM-with-sg,formula_Cs2TlCoF6_gen_1382_relaxed__1_relaxed.cif,0.98335516,-4.251288499741725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TlCoF6_gen_1382_relaxed__1_relaxed.cif,-0.64639324,Cs2TlCoF6_gen_1382_relaxed__1,3.6923076923076925,9.902483102617905
CrystalLLM-with-sg,formula_Cs4I11_gen_10355_relaxed__1_relaxed.cif,0.99725044,-0.2727003369222706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4I11_gen_10355_relaxed__1_relaxed.cif,-0.92953634,Cs4I11_gen_10355_relaxed__1,1.5555555555555556,0.8314794192830981
CrystalLLM-with-sg,formula_Cs2SrLi2F7_gen_9966_relaxed__1_relaxed.cif,0.99972117,-3.1609390214209063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SrLi2F7_gen_9966_relaxed__1_relaxed.cif,-3.0430264,Cs2SrLi2F7_gen_9966_relaxed__1,3.1,2.1656407827707715
CrystalLLM-with-sg,formula_Cs4(VS3)3_gen_5637_relaxed__1_relaxed.cif,0.9982774,-0.0279588082465695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4(VS3)3_gen_5637_relaxed__1_relaxed.cif,-1.3542336,Cs4(VS3)3_gen_5637_relaxed__1,3.4375,1.6944302139657448
CrystalLLM-with-sg,formula_Er2As_gen_8225_relaxed__1_relaxed.cif,-0.0022841915,-6.403361928617438e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2As_gen_8225_relaxed__1_relaxed.cif,-1.0391227,Er2As_gen_8225_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CuAgPt_gen_11362_relaxed__1_relaxed.cif,-0.0009303242,-3.2117766493331352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAgPt_gen_11362_relaxed__1_relaxed.cif,0.34073865,CuAgPt_gen_11362_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Dy3(FeGe3)2_gen_11477_relaxed__1_relaxed.cif,-0.0012715235,-1.3339718968484613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3(FeGe3)2_gen_11477_relaxed__1_relaxed.cif,-0.40308726,Dy3(FeGe3)2_gen_11477_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsInGeTe3_gen_1962_relaxed__1_relaxed.cif,0.99870706,-0.4522978301809059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsInGeTe3_gen_1962_relaxed__1_relaxed.cif,-0.6231441,CsInGeTe3_gen_1962_relaxed__1,3.5,2.140872096444188
CrystalLLM-with-sg,formula_DyCd3Hg4_gen_8670_relaxed__1_relaxed.cif,-0.0021964274,-3.371783669929392e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCd3Hg4_gen_8670_relaxed__1_relaxed.cif,-0.24444449,DyCd3Hg4_gen_8670_relaxed__1,7.666666666666667,4.4969125210773475
CrystalLLM-with-sg,formula_Cu2Bi(ICl4)3_gen_6439_relaxed__1_relaxed.cif,0.99938095,-0.0866936593130085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Bi(ICl4)3_gen_6439_relaxed__1_relaxed.cif,-0.7932427,Cu2Bi(ICl4)3_gen_6439_relaxed__1,1.5,0.6871842709362768
CrystalLLM-with-sg,formula_Cs2KRb5O_gen_10088_relaxed__1_relaxed.cif,-0.0016191378,-0.5258835476444348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2KRb5O_gen_10088_relaxed__1_relaxed.cif,-1.1676743,Cs2KRb5O_gen_10088_relaxed__1,3.0,2.3008949665421112
CrystalLLM-with-sg,formula_Cs3Tb2TlO6_gen_10240_relaxed__1_relaxed.cif,-0.0007846318,-4.910945159817048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Tb2TlO6_gen_10240_relaxed__1_relaxed.cif,-1.8939029,Cs3Tb2TlO6_gen_10240_relaxed__1,3.142857142857143,1.355261854357877
CrystalLLM-with-sg,formula_CuPdPb2_gen_1409_relaxed__1_relaxed.cif,-0.00038965791,-2.0858429815348163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPdPb2_gen_1409_relaxed__1_relaxed.cif,-0.072896436,CuPdPb2_gen_1409_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Dy11Er5Hg2_gen_2173_relaxed__1_relaxed.cif,-0.0017685853,-0.0128018191115475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy11Er5Hg2_gen_2173_relaxed__1_relaxed.cif,-0.32944024,Dy11Er5Hg2_gen_2173_relaxed__1,5.066666666666666,1.7307673314329561
CrystalLLM-with-sg,formula_DyErCuPt_gen_1468_relaxed__1_relaxed.cif,-0.0007629357,-2.318806001582204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyErCuPt_gen_1468_relaxed__1_relaxed.cif,1.1759272,DyErCuPt_gen_1468_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_DyTlPb2_gen_873_relaxed__1_relaxed.cif,-0.00070887804,-1.0166458585508158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTlPb2_gen_873_relaxed__1_relaxed.cif,-0.39217407,DyTlPb2_gen_873_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_DyAl_gen_8231_relaxed__1_relaxed.cif,-7.479638e-05,-6.511272239707137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAl_gen_8231_relaxed__1_relaxed.cif,-0.38086402,DyAl_gen_8231_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Dy6AsC2Se3_gen_4349_relaxed__1_relaxed.cif,0.9978906,-9.782904582203807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6AsC2Se3_gen_4349_relaxed__1_relaxed.cif,-1.1045308,Dy6AsC2Se3_gen_4349_relaxed__1,2.2,1.32664991614216
CrystalLLM-with-sg,formula_DyTm3(AgTe3)2_gen_9903_relaxed__1_relaxed.cif,0.0015596375,-0.546181142105051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTm3(AgTe3)2_gen_9903_relaxed__1_relaxed.cif,-1.0540109,DyTm3(AgTe3)2_gen_9903_relaxed__1,4.5,0.7071067811865476
CrystalLLM-with-sg,formula_CuAuO2_gen_4600_relaxed__1_relaxed.cif,-0.0014886037,-0.0642997916441021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAuO2_gen_4600_relaxed__1_relaxed.cif,-0.7365171,CuAuO2_gen_4600_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_Dy7Si2Se3_gen_6528_relaxed__1_relaxed.cif,-0.0017265305,-0.0123082276416613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy7Si2Se3_gen_6528_relaxed__1_relaxed.cif,-1.7285968,Dy7Si2Se3_gen_6528_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs2Na2Hg_gen_11330_relaxed__1_relaxed.cif,-0.0021661632,-0.2836909878802756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na2Hg_gen_11330_relaxed__1_relaxed.cif,-0.07392698,Cs2Na2Hg_gen_11330_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_DyScZnAu_gen_11047_relaxed__1_relaxed.cif,-0.0013616607,-3.7160964124923663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyScZnAu_gen_11047_relaxed__1_relaxed.cif,-0.55777276,DyScZnAu_gen_11047_relaxed__1,4.0,2.7386127875258306
CrystalLLM-with-sg,formula_DyHo3(TmSe2)4_gen_1010_relaxed__1_relaxed.cif,-0.0009962544,-1.9006933764363856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHo3(TmSe2)4_gen_1010_relaxed__1_relaxed.cif,-0.8721316,DyHo3(TmSe2)4_gen_1010_relaxed__1,5.4,4.223742416388574
CrystalLLM-with-sg,formula_DyErCuAu_gen_3662_relaxed__1_relaxed.cif,-0.00073573366,-0.2668897294667345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyErCuAu_gen_3662_relaxed__1_relaxed.cif,-0.5633323,DyErCuAu_gen_3662_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_DySnBi2_gen_787_relaxed__1_relaxed.cif,7.012859e-05,-2.990002062600698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DySnBi2_gen_787_relaxed__1_relaxed.cif,-0.32287562,DySnBi2_gen_787_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_CsH3Pt_gen_10288_relaxed__1_relaxed.cif,0.99609923,-0.1160712418102057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsH3Pt_gen_10288_relaxed__1_relaxed.cif,-0.37127668,CsH3Pt_gen_10288_relaxed__1,2.4,1.8547236990991405
CrystalLLM-with-sg,formula_CsNaLi2O2_gen_8447_relaxed__1_relaxed.cif,0.000100474805,-5.479083773834229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNaLi2O2_gen_8447_relaxed__1_relaxed.cif,-0.9056052,CsNaLi2O2_gen_8447_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_DyTm8Hg11_gen_1048_relaxed__1_relaxed.cif,-0.0007701665,-0.0070071449143143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTm8Hg11_gen_1048_relaxed__1_relaxed.cif,-0.42861968,DyTm8Hg11_gen_1048_relaxed__1,6.8125,0.8816709987291178
CrystalLLM-with-sg,formula_Er2Co2Ni_gen_3958_relaxed__1_relaxed.cif,-0.0003299527,-5.146672715364894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Co2Ni_gen_3958_relaxed__1_relaxed.cif,1.0424896,Er2Co2Ni_gen_3958_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_Cs3Ho2TlO6_gen_6491_relaxed__1_relaxed.cif,0.9995651,-4.513886186694641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Ho2TlO6_gen_6491_relaxed__1_relaxed.cif,-1.1374904,Cs3Ho2TlO6_gen_6491_relaxed__1,2.0,0.9258200997725514
CrystalLLM-with-sg,formula_Cs5NaF6_gen_3823_relaxed__1_relaxed.cif,-0.0038024224,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5NaF6_gen_3823_relaxed__1_relaxed.cif,,Cs5NaF6_gen_3823_relaxed__1,5.6,0.4898979485566356
CrystalLLM-with-sg,formula_CsK3RbZn3F12_gen_819_relaxed__1_relaxed.cif,1.0001255,-0.1339658421741034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK3RbZn3F12_gen_819_relaxed__1_relaxed.cif,-2.0786788,CsK3RbZn3F12_gen_819_relaxed__1,2.2777777777777777,1.789026909789402
CrystalLLM-with-sg,formula_Cs2Rb3Br6_gen_6418_relaxed__1_relaxed.cif,0.9981209,-0.0256588567681071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb3Br6_gen_6418_relaxed__1_relaxed.cif,-1.8630526,Cs2Rb3Br6_gen_6418_relaxed__1,5.111111111111111,0.7370277311900888
CrystalLLM-with-sg,formula_Cu(Pd3Se4)2_gen_471_relaxed__1_relaxed.cif,-0.0007058494,-0.2303931665836265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu(Pd3Se4)2_gen_471_relaxed__1_relaxed.cif,-0.35492474,Cu(Pd3Se4)2_gen_471_relaxed__1,4.583333333333333,0.759202798262025
CrystalLLM-with-sg,formula_Dy6PS4N_gen_2056_relaxed__1_relaxed.cif,0.99867046,-0.3161718518205467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6PS4N_gen_2056_relaxed__1_relaxed.cif,-1.7146267,Dy6PS4N_gen_2056_relaxed__1,3.0,2.0
CrystalLLM-with-sg,formula_Cs2Nd(HgS2)2_gen_7506_relaxed__1_relaxed.cif,0.997656,-3.4074443909933887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Nd(HgS2)2_gen_7506_relaxed__1_relaxed.cif,-1.5169175,Cs2Nd(HgS2)2_gen_7506_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_CsIn2I5_gen_3761_relaxed__1_relaxed.cif,0.9991751,-8.499761489541439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsIn2I5_gen_3761_relaxed__1_relaxed.cif,-0.961385,CsIn2I5_gen_3761_relaxed__1,2.7142857142857144,1.4846149779161806
CrystalLLM-with-sg,formula_CsLiMgCl4_gen_4878_relaxed__1_relaxed.cif,0.99976695,-0.1194536553187583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLiMgCl4_gen_4878_relaxed__1_relaxed.cif,-2.215864,CsLiMgCl4_gen_4878_relaxed__1,3.4285714285714284,2.060315014550851
CrystalLLM-with-sg,formula_CsTl13Sn5_gen_9460_relaxed__1_relaxed.cif,0.0022443049,-0.2310375504341629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl13Sn5_gen_9460_relaxed__1_relaxed.cif,-0.09041461,CsTl13Sn5_gen_9460_relaxed__1,4.9,1.6401219466856727
CrystalLLM-with-sg,formula_CsTe_gen_842_relaxed__1_relaxed.cif,0.99845636,-1.8427169414851496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTe_gen_842_relaxed__1_relaxed.cif,-0.6992854,CsTe_gen_842_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Er2CdSi2_gen_414_relaxed__1_relaxed.cif,-6.0513616e-05,-1.306454794895722e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2CdSi2_gen_414_relaxed__1_relaxed.cif,-0.6494235,Er2CdSi2_gen_414_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_CsRb(InI2)2_gen_9382_relaxed__1_relaxed.cif,-0.0014264882,-1.22754382937962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb(InI2)2_gen_9382_relaxed__1_relaxed.cif,-0.713809,CsRb(InI2)2_gen_9382_relaxed__1,4.4,4.2708313008125245
CrystalLLM-with-sg,formula_CsSe2_gen_9511_relaxed__1_relaxed.cif,0.9994472,-0.5713887046960279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsSe2_gen_9511_relaxed__1_relaxed.cif,-0.8090718,CsSe2_gen_9511_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_DyTlAg_gen_3148_relaxed__1_relaxed.cif,-0.00018385798,-5.620621575595795e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTlAg_gen_3148_relaxed__1_relaxed.cif,-0.2777749,DyTlAg_gen_3148_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Dy6ScIn7_gen_10503_relaxed__1_relaxed.cif,6.868318e-05,-0.329727427755903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6ScIn7_gen_10503_relaxed__1_relaxed.cif,-0.414939,Dy6ScIn7_gen_10503_relaxed__1,8.222222222222221,0.7856742013183862
CrystalLLM-with-sg,formula_Cs3RbTl3Br8_gen_11065_relaxed__1_relaxed.cif,0.9970001,-1.7990773951478911,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3RbTl3Br8_gen_11065_relaxed__1_relaxed.cif,-1.4042231,Cs3RbTl3Br8_gen_11065_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Cs2Rb2Cd2Hg2O_gen_1698_relaxed__1_relaxed.cif,0.99917936,-2.4766246384969968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb2Cd2Hg2O_gen_1698_relaxed__1_relaxed.cif,-1.0453728,Cs2Rb2Cd2Hg2O_gen_1698_relaxed__1,2.125,1.0532687216470449
CrystalLLM-with-sg,formula_DyAg3_gen_2767_relaxed__1_relaxed.cif,-0.0005210228,-1.1804309437129732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAg3_gen_2767_relaxed__1_relaxed.cif,-0.26128978,DyAg3_gen_2767_relaxed__1,6.571428571428571,1.8405855323893037
CrystalLLM-with-sg,formula_Cs5K2HgO_gen_5681_relaxed__1_relaxed.cif,0.9985819,-0.3597611145489656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5K2HgO_gen_5681_relaxed__1_relaxed.cif,-1.154311,Cs5K2HgO_gen_5681_relaxed__1,2.411764705882353,1.647058823529412
CrystalLLM-with-sg,formula_DyY2ZrP4_gen_9268_relaxed__1_relaxed.cif,-0.001598198,-1.8426740432141642e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyY2ZrP4_gen_9268_relaxed__1_relaxed.cif,-1.5467446,DyY2ZrP4_gen_9268_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_DyEr2Pt_gen_6416_relaxed__1_relaxed.cif,-0.0008698553,-7.925877464499691e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyEr2Pt_gen_6416_relaxed__1_relaxed.cif,-0.69708276,DyEr2Pt_gen_6416_relaxed__1,3.5,2.179449471770337
CrystalLLM-with-sg,formula_DyYAl_gen_2654_relaxed__1_relaxed.cif,-0.0007750429,-6.053520146607755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyYAl_gen_2654_relaxed__1_relaxed.cif,-0.24844567,DyYAl_gen_2654_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_DyTmTe3_gen_4046_relaxed__1_relaxed.cif,0.010738984,-1.0164071090616438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTmTe3_gen_4046_relaxed__1_relaxed.cif,-1.9171946,DyTmTe3_gen_4046_relaxed__1,2.4,0.48989794855663565
CrystalLLM-with-sg,formula_Cs3K5RbTl_gen_4059_relaxed__1_relaxed.cif,-0.0009012148,-0.0219985843403589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3K5RbTl_gen_4059_relaxed__1_relaxed.cif,-0.10250082,Cs3K5RbTl_gen_4059_relaxed__1,2.6,0.66332495807108
CrystalLLM-with-sg,formula_DyHo2_gen_3435_relaxed__1_relaxed.cif,-0.00055247545,-0.0921284669855258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHo2_gen_3435_relaxed__1_relaxed.cif,0.020776436,DyHo2_gen_3435_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsBaBe2F8_gen_11855_relaxed__1_relaxed.cif,1.0003275,-0.5798289141747517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBaBe2F8_gen_11855_relaxed__1_relaxed.cif,-3.4240193,CsBaBe2F8_gen_11855_relaxed__1,2.5714285714285716,1.9166296949998196
CrystalLLM-with-sg,formula_CsHgAs_gen_181_relaxed__1_relaxed.cif,0.99597704,-0.0489909678287044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHgAs_gen_181_relaxed__1_relaxed.cif,-0.30771977,CsHgAs_gen_181_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Cs2SrVBr6_gen_11354_relaxed__1_relaxed.cif,0.99802446,-2.414073653315921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SrVBr6_gen_11354_relaxed__1_relaxed.cif,-1.7130399,Cs2SrVBr6_gen_11354_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs4K2Au3_gen_3598_relaxed__1_relaxed.cif,-0.0010863766,-6.70523894844328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4K2Au3_gen_3598_relaxed__1_relaxed.cif,-0.29409152,Cs4K2Au3_gen_3598_relaxed__1,6.0,2.23606797749979
CrystalLLM-with-sg,formula_CsKSiSe3_gen_3316_relaxed__1_relaxed.cif,0.99812055,-0.5575006698694158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKSiSe3_gen_3316_relaxed__1_relaxed.cif,-1.0178008,CsKSiSe3_gen_3316_relaxed__1,3.6,2.0591260281974
CrystalLLM-with-sg,formula_CsKSiCl6_gen_1459_relaxed__1_relaxed.cif,1.0005486,-2.817355834465649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKSiCl6_gen_1459_relaxed__1_relaxed.cif,-1.9325396,CsKSiCl6_gen_1459_relaxed__1,3.6666666666666665,4.4969125210773475
CrystalLLM-with-sg,formula_Cs2TlHgPd_gen_7192_relaxed__1_relaxed.cif,-3.7424266e-05,-0.3625246679302468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TlHgPd_gen_7192_relaxed__1_relaxed.cif,-0.1623421,Cs2TlHgPd_gen_7192_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_CsScSnI6_gen_195_relaxed__1_relaxed.cif,0.9990772,-0.0360969699090261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsScSnI6_gen_195_relaxed__1_relaxed.cif,-1.2903851,CsScSnI6_gen_195_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Er2P3O11_gen_13_relaxed__1_relaxed.cif,1.0001872,-1.0035689459456296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2P3O11_gen_13_relaxed__1_relaxed.cif,-2.8910182,Er2P3O11_gen_13_relaxed__1,1.4166666666666667,0.8620067027323832
CrystalLLM-with-sg,formula_Cs3AgHgI6_gen_3135_relaxed__1_relaxed.cif,0.9987322,-0.0702122845055901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3AgHgI6_gen_3135_relaxed__1_relaxed.cif,-0.8662592,Cs3AgHgI6_gen_3135_relaxed__1,2.2,1.1661903789690602
CrystalLLM-with-sg,formula_CsSe_gen_3184_relaxed__1_relaxed.cif,0.99968994,-0.4047870229437975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsSe_gen_3184_relaxed__1_relaxed.cif,-0.2036893,CsSe_gen_3184_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_CsInBr3_gen_2876_relaxed__1_relaxed.cif,-0.0011786819,-2.90183719325248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsInBr3_gen_2876_relaxed__1_relaxed.cif,-1.4184284,CsInBr3_gen_2876_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Er2TmAu_gen_2583_relaxed__1_relaxed.cif,-0.00044320896,-3.5722453864069204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2TmAu_gen_2583_relaxed__1_relaxed.cif,-0.4893222,Er2TmAu_gen_2583_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Dy2Tm(AgSe2)2_gen_5364_relaxed__1_relaxed.cif,1.0011095,-0.5026160631805667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Tm(AgSe2)2_gen_5364_relaxed__1_relaxed.cif,-2.066808,Dy2Tm(AgSe2)2_gen_5364_relaxed__1,4.0,1.2649110640673518
CrystalLLM-with-sg,formula_CsPdBr3_gen_2137_relaxed__1_relaxed.cif,0.9973297,-0.5100009075960164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPdBr3_gen_2137_relaxed__1_relaxed.cif,-0.41353944,CsPdBr3_gen_2137_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Dy5Fe2C7_gen_3906_relaxed__1_relaxed.cif,-0.00080151483,-0.1623859506296433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5Fe2C7_gen_3906_relaxed__1_relaxed.cif,-0.2766996,Dy5Fe2C7_gen_3906_relaxed__1,2.4,1.4966629547095767
CrystalLLM-with-sg,formula_CsTeAu_gen_4134_relaxed__1_relaxed.cif,0.99345326,-4.5167017695360606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTeAu_gen_4134_relaxed__1_relaxed.cif,-0.7260927,CsTeAu_gen_4134_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_DyHoZnRh_gen_5099_relaxed__1_relaxed.cif,-0.0013662279,-0.7451802446935559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHoZnRh_gen_5099_relaxed__1_relaxed.cif,-0.6516665,DyHoZnRh_gen_5099_relaxed__1,8.25,0.4330127018922193
CrystalLLM-with-sg,formula_Dy(Si2Ni)3_gen_10519_relaxed__1_relaxed.cif,-0.00033561885,-0.8502178928723974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(Si2Ni)3_gen_10519_relaxed__1_relaxed.cif,-0.5717188,Dy(Si2Ni)3_gen_10519_relaxed__1,6.333333333333333,2.953340857778225
CrystalLLM-with-sg,formula_Cu(PdO2)2_gen_6081_relaxed__1_relaxed.cif,-0.0016079023,-5.885119185205854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu(PdO2)2_gen_6081_relaxed__1_relaxed.cif,0.45980504,Cu(PdO2)2_gen_6081_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_DyHo2ErO6_gen_9503_relaxed__1_relaxed.cif,-0.0010871515,-1.867665257409483e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHo2ErO6_gen_9503_relaxed__1_relaxed.cif,-3.0455222,DyHo2ErO6_gen_9503_relaxed__1,3.5555555555555554,0.49690399499995325
CrystalLLM-with-sg,formula_CsAlSe2_gen_2588_relaxed__1_relaxed.cif,0.9990741,-0.2743377217306234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAlSe2_gen_2588_relaxed__1_relaxed.cif,-0.81671476,CsAlSe2_gen_2588_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_Dy(Co2Sn3)2_gen_10217_relaxed__1_relaxed.cif,0.00031627715,-3.0683381790592628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(Co2Sn3)2_gen_10217_relaxed__1_relaxed.cif,0.4230825,Dy(Co2Sn3)2_gen_10217_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_CuRh3_gen_2460_relaxed__1_relaxed.cif,-0.0014174283,-2.2275124239165827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuRh3_gen_2460_relaxed__1_relaxed.cif,0.13284716,CuRh3_gen_2460_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_Cs2Rb13AuO4_gen_9635_relaxed__1_relaxed.cif,0.9994397,-0.1013400159516679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb13AuO4_gen_9635_relaxed__1_relaxed.cif,-1.9515977,Cs2Rb13AuO4_gen_9635_relaxed__1,1.631578947368421,0.8085416576703798
CrystalLLM-with-sg,formula_CsK5(RbNa2)2_gen_10500_relaxed__1_relaxed.cif,-0.0040139183,-0.3266756661547007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK5(RbNa2)2_gen_10500_relaxed__1_relaxed.cif,0.003582999,CsK5(RbNa2)2_gen_10500_relaxed__1,4.625,0.9921567416492215
CrystalLLM-with-sg,formula_CuPbBr3_gen_10243_relaxed__1_relaxed.cif,0.99940753,-0.1111199213275715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPbBr3_gen_10243_relaxed__1_relaxed.cif,-0.73392045,CuPbBr3_gen_10243_relaxed__1,2.6,1.624807680927192
CrystalLLM-with-sg,formula_Dy8CoPb2_gen_5829_relaxed__1_relaxed.cif,-0.00037538633,-0.039135487398584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8CoPb2_gen_5829_relaxed__1_relaxed.cif,-0.35213238,Dy8CoPb2_gen_5829_relaxed__1,4.333333333333333,2.4267032964268394
CrystalLLM-with-sg,formula_CsNiHgF6_gen_11899_relaxed__1_relaxed.cif,0.9984156,-1.5086011073643244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNiHgF6_gen_11899_relaxed__1_relaxed.cif,-2.0122433,CsNiHgF6_gen_11899_relaxed__1,2.5714285714285716,1.6781914463529615
CrystalLLM-with-sg,formula_Cu2HPd6_gen_11816_relaxed__1_relaxed.cif,-0.0017838702,-6.390175894222301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2HPd6_gen_11816_relaxed__1_relaxed.cif,-0.099805504,Cu2HPd6_gen_11816_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_CsAg2HgCl7_gen_11964_relaxed__1_relaxed.cif,1.0019673,-0.2661975492602994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAg2HgCl7_gen_11964_relaxed__1_relaxed.cif,-1.2765639,CsAg2HgCl7_gen_11964_relaxed__1,2.0,1.6903085094570331
CrystalLLM-with-sg,formula_Er11Ga2Co5_gen_8156_relaxed__1_relaxed.cif,-0.0017524138,-4.3497680404483465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er11Ga2Co5_gen_8156_relaxed__1_relaxed.cif,-0.29300717,Er11Ga2Co5_gen_8156_relaxed__1,2.75,1.299038105676658
CrystalLLM-with-sg,formula_Dy8Er2Cd_gen_9398_relaxed__1_relaxed.cif,-0.000767529,-0.3615082100141463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8Er2Cd_gen_9398_relaxed__1_relaxed.cif,-0.026528433,Dy8Er2Cd_gen_9398_relaxed__1,11.777777777777779,0.41573970964154905
CrystalLLM-with-sg,formula_Cs3RbCl4_gen_11226_relaxed__1_relaxed.cif,0.99986374,-0.8679141093803037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3RbCl4_gen_11226_relaxed__1_relaxed.cif,-2.209598,Cs3RbCl4_gen_11226_relaxed__1,2.75,1.0897247358851685
CrystalLLM-with-sg,formula_CuAgBr3_gen_6273_relaxed__1_relaxed.cif,1.0001389,-9.157974927859045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAgBr3_gen_6273_relaxed__1_relaxed.cif,-0.52227235,CuAgBr3_gen_6273_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_Cs2VSnO4_gen_880_relaxed__1_relaxed.cif,0.99876094,-0.6899964123912045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2VSnO4_gen_880_relaxed__1_relaxed.cif,-2.0412128,Cs2VSnO4_gen_880_relaxed__1,2.25,1.3919410907075054
CrystalLLM-with-sg,formula_Dy2CS_gen_912_relaxed__1_relaxed.cif,-0.0016038157,-1.2071035831471869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2CS_gen_912_relaxed__1_relaxed.cif,-2.2530017,Dy2CS_gen_912_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Dy6CrTe2_gen_9333_relaxed__1_relaxed.cif,-0.0012335479,-2.7495131428850423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6CrTe2_gen_9333_relaxed__1_relaxed.cif,-0.6276769,Dy6CrTe2_gen_9333_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_CuNi2HPt_gen_9632_relaxed__1_relaxed.cif,-0.00041431934,-21.35222542585404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuNi2HPt_gen_9632_relaxed__1_relaxed.cif,0.11471203,CuNi2HPt_gen_9632_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-with-sg,formula_Dy5Sc3_gen_10018_relaxed__1_relaxed.cif,-0.0013085157,-0.1887026809120887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5Sc3_gen_10018_relaxed__1_relaxed.cif,0.032754987,Dy5Sc3_gen_10018_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_DyErRuRh_gen_1343_relaxed__1_relaxed.cif,0.00022127852,-9.472680316274193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyErRuRh_gen_1343_relaxed__1_relaxed.cif,-0.65868187,DyErRuRh_gen_1343_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs2Na4Sn2Hg_gen_10178_relaxed__1_relaxed.cif,-0.00215251,-0.9587627570788873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na4Sn2Hg_gen_10178_relaxed__1_relaxed.cif,-0.2441821,Cs2Na4Sn2Hg_gen_10178_relaxed__1,7.111111111111111,3.7843080813169783
CrystalLLM-with-sg,formula_CsMgSe2_gen_10918_relaxed__1_relaxed.cif,1.0007958,-0.1334450830979967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsMgSe2_gen_10918_relaxed__1_relaxed.cif,-1.3536407,CsMgSe2_gen_10918_relaxed__1,2.2857142857142856,0.8806305718527109
CrystalLLM-with-sg,formula_DyY2Ni_gen_1875_relaxed__1_relaxed.cif,-0.0011983551,-0.6592077493066427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyY2Ni_gen_1875_relaxed__1_relaxed.cif,-0.3107289,DyY2Ni_gen_1875_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_CsRbSrMn(In2Br5)2_gen_7260_relaxed__1_relaxed.cif,0.9974077,-0.047361629521345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbSrMn(In2Br5)2_gen_7260_relaxed__1_relaxed.cif,-1.2945065,CsRbSrMn(In2Br5)2_gen_7260_relaxed__1,2.5555555555555554,1.11665284679121
CrystalLLM-with-sg,formula_CsTm3Te2_gen_989_relaxed__1_relaxed.cif,0.0001992993,-1.874516667190104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTm3Te2_gen_989_relaxed__1_relaxed.cif,-0.9086549,CsTm3Te2_gen_989_relaxed__1,2.8333333333333335,1.3437096247164249
CrystalLLM-with-sg,formula_Dy5Rh2_gen_11483_relaxed__1_relaxed.cif,-0.0011095181,-7.060457751068944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5Rh2_gen_11483_relaxed__1_relaxed.cif,-0.62935084,Dy5Rh2_gen_11483_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_Cs2ZnF4_gen_8565_relaxed__1_relaxed.cif,0.99747074,-3.6303152046206826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2ZnF4_gen_8565_relaxed__1_relaxed.cif,-2.4382753,Cs2ZnF4_gen_8565_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_CsKInI3_gen_4381_relaxed__1_relaxed.cif,0.99961686,-0.2641742983104057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKInI3_gen_4381_relaxed__1_relaxed.cif,-1.3478756,CsKInI3_gen_4381_relaxed__1,3.076923076923077,2.0925339244208376
CrystalLLM-with-sg,formula_Er3Cu(BRh3)4_gen_4927_relaxed__1_relaxed.cif,0.00091663375,-12.258233282205476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Cu(BRh3)4_gen_4927_relaxed__1_relaxed.cif,-0.10249283,Er3Cu(BRh3)4_gen_4927_relaxed__1,1.8,1.469693845669907
CrystalLLM-with-sg,formula_CuAg2_gen_1060_relaxed__1_relaxed.cif,0.00075624883,-2.829645774360553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAg2_gen_1060_relaxed__1_relaxed.cif,0.5325097,CuAg2_gen_1060_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CsRbSbO2_gen_11095_relaxed__1_relaxed.cif,0.9988698,-0.2508911135859317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbSbO2_gen_11095_relaxed__1_relaxed.cif,-1.5648147,CsRbSbO2_gen_11095_relaxed__1,2.533333333333333,1.667999467092907
CrystalLLM-with-sg,formula_Dy6Te2As3P_gen_1722_relaxed__1_relaxed.cif,-0.002191715,-1.026018941879037e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6Te2As3P_gen_1722_relaxed__1_relaxed.cif,-1.5234343,Dy6Te2As3P_gen_1722_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Dy3In4GePd_gen_10272_relaxed__1_relaxed.cif,0.00019164756,-6.527470242977084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3In4GePd_gen_10272_relaxed__1_relaxed.cif,-0.70240223,Dy3In4GePd_gen_10272_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_Cs4Li3Mn2Cl11_gen_11890_relaxed__1_relaxed.cif,0.9988818,-0.0432223669635654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4Li3Mn2Cl11_gen_11890_relaxed__1_relaxed.cif,-1.802347,Cs4Li3Mn2Cl11_gen_11890_relaxed__1,2.7058823529411766,1.600173001027699
CrystalLLM-with-sg,formula_Cs2RbTlCl4_gen_925_relaxed__1_relaxed.cif,1.000581,-0.6650579290396098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2RbTlCl4_gen_925_relaxed__1_relaxed.cif,-2.0455496,Cs2RbTlCl4_gen_925_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_CsLiTl2_gen_4643_relaxed__1_relaxed.cif,-0.0015263893,-0.8914668592395486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLiTl2_gen_4643_relaxed__1_relaxed.cif,0.08185169,CsLiTl2_gen_4643_relaxed__1,3.0,2.8284271247461903
CrystalLLM-with-sg,formula_Cs3Li3MnI11_gen_7104_relaxed__1_relaxed.cif,0.9986979,-0.1906763767113097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Li3MnI11_gen_7104_relaxed__1_relaxed.cif,-1.2353094,Cs3Li3MnI11_gen_7104_relaxed__1,2.1666666666666665,0.8975274678557508
CrystalLLM-with-sg,formula_CsSe7_gen_10603_relaxed__1_relaxed.cif,0.998706,-0.1046632560448473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsSe7_gen_10603_relaxed__1_relaxed.cif,-0.6488877,CsSe7_gen_10603_relaxed__1,1.875,1.964529205687714
CrystalLLM-with-sg,formula_Cs5Na2I13_gen_11353_relaxed__1_relaxed.cif,0.99837875,-0.0549613483031882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5Na2I13_gen_11353_relaxed__1_relaxed.cif,-1.4549416,Cs5Na2I13_gen_11353_relaxed__1,3.8125,2.037730048362638
CrystalLLM-with-sg,formula_Er3Pd7_gen_7397_relaxed__1_relaxed.cif,-0.00023177266,-5.1776194988745664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Pd7_gen_7397_relaxed__1_relaxed.cif,-0.95402586,Er3Pd7_gen_7397_relaxed__1,9.222222222222221,1.6178021976178927
CrystalLLM-with-sg,formula_DyMnSi2Rh_gen_10364_relaxed__1_relaxed.cif,-0.0017887242,-2.72535473852849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyMnSi2Rh_gen_10364_relaxed__1_relaxed.cif,-0.24105884,DyMnSi2Rh_gen_10364_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_CsNaAg3Cl5_gen_977_relaxed__1_relaxed.cif,1.0005066,-0.066288445479667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNaAg3Cl5_gen_977_relaxed__1_relaxed.cif,-1.4194103,CsNaAg3Cl5_gen_977_relaxed__1,2.210526315789474,1.3210421471590668
CrystalLLM-with-sg,formula_CsPPt2_gen_11513_relaxed__1_relaxed.cif,-0.0015939772,-1.5736489377135532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPPt2_gen_11513_relaxed__1_relaxed.cif,0.6823673,CsPPt2_gen_11513_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs2Rb2Cd4Hg_gen_8282_relaxed__1_relaxed.cif,-0.0006629117,-0.0362177083664608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb2Cd4Hg_gen_8282_relaxed__1_relaxed.cif,-0.18035239,Cs2Rb2Cd4Hg_gen_8282_relaxed__1,4.75,2.2407216099581255
CrystalLLM-with-sg,formula_Dy3AgRh_gen_3649_relaxed__1_relaxed.cif,-0.0007435009,-2.009898532850666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3AgRh_gen_3649_relaxed__1_relaxed.cif,-0.48699722,Dy3AgRh_gen_3649_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_Cs5K(PbI6)2_gen_10733_relaxed__1_relaxed.cif,0.997514,-0.5731574110585684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5K(PbI6)2_gen_10733_relaxed__1_relaxed.cif,-1.4553949,Cs5K(PbI6)2_gen_10733_relaxed__1,3.0,1.7149858514250884
CrystalLLM-with-sg,formula_CsRbAu2_gen_11145_relaxed__1_relaxed.cif,-0.001327157,-1.9153890304737664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbAu2_gen_11145_relaxed__1_relaxed.cif,-0.21929279,CsRbAu2_gen_11145_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_CsAgCl3_gen_10952_relaxed__1_relaxed.cif,-0.001071956,-2.8502593993672027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAgCl3_gen_10952_relaxed__1_relaxed.cif,-1.4588035,CsAgCl3_gen_10952_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_DyHoZnRu_gen_3654_relaxed__1_relaxed.cif,0.00011342019,-0.6301403230876447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHoZnRu_gen_3654_relaxed__1_relaxed.cif,-0.326924,DyHoZnRu_gen_3654_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Cs4ZnAg3F10_gen_8318_relaxed__1_relaxed.cif,0.9624436,-1.3089440851737022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4ZnAg3F10_gen_8318_relaxed__1_relaxed.cif,-1.9548419,Cs4ZnAg3F10_gen_8318_relaxed__1,2.9166666666666665,1.4976833963009524
CrystalLLM-with-sg,formula_Cs4HgAu2F13_gen_2398_relaxed__1_relaxed.cif,1.000022,-0.1928869421838775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4HgAu2F13_gen_2398_relaxed__1_relaxed.cif,-2.105518,Cs4HgAu2F13_gen_2398_relaxed__1,2.1666666666666665,1.462494064565354
CrystalLLM-with-sg,formula_Er3Tm(ScS3)2_gen_7700_relaxed__1_relaxed.cif,-0.0016485006,-3.948507884352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Tm(ScS3)2_gen_7700_relaxed__1_relaxed.cif,-2.0399992,Er3Tm(ScS3)2_gen_7700_relaxed__1,2.3333333333333335,0.7453559924999298
CrystalLLM-with-sg,formula_CsLaSnSe3_gen_3354_relaxed__1_relaxed.cif,1.0005245,-1.486175850216931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLaSnSe3_gen_3354_relaxed__1_relaxed.cif,-1.5784702,CsLaSnSe3_gen_3354_relaxed__1,3.6666666666666665,1.4907119849998598
CrystalLLM-with-sg,formula_Cs3Rb3(NaHg)2_gen_8766_relaxed__1_relaxed.cif,-0.002224844,-0.1529168586726487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Rb3(NaHg)2_gen_8766_relaxed__1_relaxed.cif,-0.17808892,Cs3Rb3(NaHg)2_gen_8766_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_CsHg8_gen_3351_relaxed__1_relaxed.cif,6.9774687e-06,-0.0087526822575242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHg8_gen_3351_relaxed__1_relaxed.cif,-0.16902304,CsHg8_gen_3351_relaxed__1,6.625,2.4462982238476156
CrystalLLM-with-sg,formula_Cs2Li5Cl7_gen_1561_relaxed__1_relaxed.cif,-0.00031483173,-0.0391219570878436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Li5Cl7_gen_1561_relaxed__1_relaxed.cif,-1.5117483,Cs2Li5Cl7_gen_1561_relaxed__1,2.4545454545454546,0.9875254992000198
CrystalLLM-with-sg,formula_Cs2Zr(AgSe2)2_gen_4529_relaxed__1_relaxed.cif,1.0009476,-0.1589436703338643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Zr(AgSe2)2_gen_4529_relaxed__1_relaxed.cif,-1.1719112,Cs2Zr(AgSe2)2_gen_4529_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_Er2InPd4Au_gen_6174_relaxed__1_relaxed.cif,-0.000867337,-1.6198247475662717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2InPd4Au_gen_6174_relaxed__1_relaxed.cif,-0.4700728,Er2InPd4Au_gen_6174_relaxed__1,5.428571428571429,1.5907898179514348
CrystalLLM-with-sg,formula_CsGaGe_gen_7322_relaxed__1_relaxed.cif,-0.0015086196,-0.150361586057504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsGaGe_gen_7322_relaxed__1_relaxed.cif,-0.18944825,CsGaGe_gen_7322_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_CsCd2(HgBi)2_gen_9590_relaxed__1_relaxed.cif,-0.0012783185,-0.8974179755422339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCd2(HgBi)2_gen_9590_relaxed__1_relaxed.cif,-0.18124232,CsCd2(HgBi)2_gen_9590_relaxed__1,7.0,4.242640687119285
CrystalLLM-with-sg,formula_DyCl4_gen_1989_relaxed__1_relaxed.cif,1.0000981,-2.2584383390476703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCl4_gen_1989_relaxed__1_relaxed.cif,-2.8782854,DyCl4_gen_1989_relaxed__1,1.6,1.2000000000000002
CrystalLLM-with-sg,formula_Cs2RbHgCl5_gen_10059_relaxed__1_relaxed.cif,1.0000128,-4.4083915922319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2RbHgCl5_gen_10059_relaxed__1_relaxed.cif,-1.7942326,Cs2RbHgCl5_gen_10059_relaxed__1,4.0,2.160246899469287
CrystalLLM-with-sg,formula_Er11CdNi3_gen_6067_relaxed__1_relaxed.cif,-0.0009934083,-0.3522534021099516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er11CdNi3_gen_6067_relaxed__1_relaxed.cif,-0.3794657,Er11CdNi3_gen_6067_relaxed__1,4.461538461538462,1.7371676600978792
CrystalLLM-with-sg,formula_Cs4LaHo3Te8_gen_2670_relaxed__1_relaxed.cif,0.0027213842,-0.1546647454209626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4LaHo3Te8_gen_2670_relaxed__1_relaxed.cif,-1.6018909,Cs4LaHo3Te8_gen_2670_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_CsIn4Au3_gen_10368_relaxed__1_relaxed.cif,-0.0004821457,-1.571941292034046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsIn4Au3_gen_10368_relaxed__1_relaxed.cif,-0.15458418,CsIn4Au3_gen_10368_relaxed__1,6.4,3.2619012860600183
CrystalLLM-with-sg,formula_Er4Ag2HgIr_gen_384_relaxed__1_relaxed.cif,-0.0002466254,6.141610243061981e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er4Ag2HgIr_gen_384_relaxed__1_relaxed.cif,-0.23006392,Er4Ag2HgIr_gen_384_relaxed__1,5.6,3.2
CrystalLLM-with-sg,formula_Dy2InIr2_gen_10410_relaxed__1_relaxed.cif,0.0002721958,6.187415916124845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2InIr2_gen_10410_relaxed__1_relaxed.cif,-0.554376,Dy2InIr2_gen_10410_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CsRbPdBr6_gen_5964_relaxed__1_relaxed.cif,0.9985113,-0.3924620096008464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbPdBr6_gen_5964_relaxed__1_relaxed.cif,-1.3741709,CsRbPdBr6_gen_5964_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Cs4Ce3ScS8_gen_2308_relaxed__1_relaxed.cif,1.0004866,-3.3266125379991145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4Ce3ScS8_gen_2308_relaxed__1_relaxed.cif,-1.6223532,Cs4Ce3ScS8_gen_2308_relaxed__1,2.6666666666666665,2.8674417556808756
CrystalLLM-with-sg,formula_CsNdPbO3_gen_762_relaxed__1_relaxed.cif,0.9982636,-4.79545496843063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNdPbO3_gen_762_relaxed__1_relaxed.cif,-2.1487834,CsNdPbO3_gen_762_relaxed__1,2.2142857142857144,1.2637004294967236
CrystalLLM-with-sg,formula_Cs3AuF4_gen_1189_relaxed__1_relaxed.cif,-0.0009382181,-1.960201104994966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3AuF4_gen_1189_relaxed__1_relaxed.cif,-1.1370251,Cs3AuF4_gen_1189_relaxed__1,2.75,0.4330127018922193
CrystalLLM-with-sg,formula_CsNa2TbI8_gen_11656_relaxed__1_relaxed.cif,0.99687696,-0.1276350934565975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa2TbI8_gen_11656_relaxed__1_relaxed.cif,-1.4243356,CsNa2TbI8_gen_11656_relaxed__1,2.5833333333333335,1.0374916331657278
CrystalLLM-with-sg,formula_CsKHg2Au_gen_9642_relaxed__1_relaxed.cif,-0.0027987994,-0.2474061496998346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKHg2Au_gen_9642_relaxed__1_relaxed.cif,-0.2980668,CsKHg2Au_gen_9642_relaxed__1,3.0,1.247219128924647
CrystalLLM-with-sg,formula_CsCrS2_gen_5041_relaxed__1_relaxed.cif,-0.004450325,-0.4264725973574562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCrS2_gen_5041_relaxed__1_relaxed.cif,-1.1835581,CsCrS2_gen_5041_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Dy2GaPd_gen_1530_relaxed__1_relaxed.cif,-0.0011278316,-1.510551658350378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2GaPd_gen_1530_relaxed__1_relaxed.cif,-0.7934356,Dy2GaPd_gen_1530_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Dy2Mg2Hg5_gen_6961_relaxed__1_relaxed.cif,-0.001972843,-0.0272728767233881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Mg2Hg5_gen_6961_relaxed__1_relaxed.cif,-0.31327748,Dy2Mg2Hg5_gen_6961_relaxed__1,9.0,1.9148542155126762
CrystalLLM-with-sg,formula_CuReF6_gen_3250_relaxed__1_relaxed.cif,0.0005007237,-3.354579376449015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuReF6_gen_3250_relaxed__1_relaxed.cif,-0.25250563,CuReF6_gen_3250_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Dy2HgOsC_gen_5390_relaxed__1_relaxed.cif,0.00038039684,-8.774729911730978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2HgOsC_gen_5390_relaxed__1_relaxed.cif,0.5809227,Dy2HgOsC_gen_5390_relaxed__1,5.2,1.469693845669907
CrystalLLM-with-sg,formula_Cs2Rb5PBr10_gen_777_relaxed__1_relaxed.cif,0.9982796,-0.1889050545196182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb5PBr10_gen_777_relaxed__1_relaxed.cif,-1.7491903,Cs2Rb5PBr10_gen_777_relaxed__1,2.764705882352941,2.0444879055273844
CrystalLLM-with-sg,formula_CsKRbAs_gen_9982_relaxed__1_relaxed.cif,-0.0025390834,-2.4058154329512464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKRbAs_gen_9982_relaxed__1_relaxed.cif,-0.07307231,CsKRbAs_gen_9982_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs2ZnAgBr5_gen_5360_relaxed__1_relaxed.cif,0.99926424,-0.5327868162243167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2ZnAgBr5_gen_5360_relaxed__1_relaxed.cif,-1.4003942,Cs2ZnAgBr5_gen_5360_relaxed__1,2.4444444444444446,1.0657403385139377
CrystalLLM-with-sg,formula_Dy2AlGa_gen_2633_relaxed__1_relaxed.cif,-0.0006726198,-7.422579055370627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2AlGa_gen_2633_relaxed__1_relaxed.cif,-0.5444073,Dy2AlGa_gen_2633_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_DySc2NbN4_gen_11307_relaxed__1_relaxed.cif,-0.00060653314,-5.708454407971874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DySc2NbN4_gen_11307_relaxed__1_relaxed.cif,-1.6296217,DySc2NbN4_gen_11307_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_Dy4HoMg3_gen_2600_relaxed__1_relaxed.cif,-0.00093223527,-1.4104648288658326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4HoMg3_gen_2600_relaxed__1_relaxed.cif,0.0017407387,Dy4HoMg3_gen_2600_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_CsNa2MnSe4_gen_6711_relaxed__1_relaxed.cif,0.002536904,-4.671859651845436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa2MnSe4_gen_6711_relaxed__1_relaxed.cif,-0.6616726,CsNa2MnSe4_gen_6711_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-with-sg,formula_Cs2Na2Sn3_gen_507_relaxed__1_relaxed.cif,1.0009581,-9.924693001181616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na2Sn3_gen_507_relaxed__1_relaxed.cif,-0.29957414,Cs2Na2Sn3_gen_507_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CsZn4Au_gen_6129_relaxed__1_relaxed.cif,-0.00094248354,-0.1589169434025271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsZn4Au_gen_6129_relaxed__1_relaxed.cif,-0.13323888,CsZn4Au_gen_6129_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Dy3TlO_gen_3492_relaxed__1_relaxed.cif,-0.0014317855,-5.622393976465422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3TlO_gen_3492_relaxed__1_relaxed.cif,-1.1222728,Dy3TlO_gen_3492_relaxed__1,2.4,1.8547236990991405
CrystalLLM-with-sg,formula_CsMnSbBr6_gen_11358_relaxed__1_relaxed.cif,0.99749684,-0.0690731814818581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsMnSbBr6_gen_11358_relaxed__1_relaxed.cif,-1.2041081,CsMnSbBr6_gen_11358_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Cs2SmF6_gen_3758_relaxed__1_relaxed.cif,0.9965365,-0.6897989039122707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SmF6_gen_3758_relaxed__1_relaxed.cif,-3.538198,Cs2SmF6_gen_3758_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Cs4Tb3TmS8_gen_6954_relaxed__1_relaxed.cif,0.9997716,-1.0926330419590065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4Tb3TmS8_gen_6954_relaxed__1_relaxed.cif,-2.1163793,Cs4Tb3TmS8_gen_6954_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Er2(SiNi)3_gen_9589_relaxed__1_relaxed.cif,0.0004316531,-4.978931116949573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2(SiNi)3_gen_9589_relaxed__1_relaxed.cif,-0.42957994,Er2(SiNi)3_gen_9589_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_DyTlPd2_gen_4766_relaxed__1_relaxed.cif,-0.00051479414,4.4034212720193334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTlPd2_gen_4766_relaxed__1_relaxed.cif,-0.691007,DyTlPd2_gen_4766_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Dy8CoBi5Te_gen_3055_relaxed__1_relaxed.cif,-0.0015257932,-1.0289348340047748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8CoBi5Te_gen_3055_relaxed__1_relaxed.cif,-0.72689164,Dy8CoBi5Te_gen_3055_relaxed__1,1.2727272727272727,0.8624393618641035
CrystalLLM-with-sg,formula_Dy4(Bi3Rh)3_gen_3567_relaxed__1_relaxed.cif,-0.0014537573,-0.0315628308125028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4(Bi3Rh)3_gen_3567_relaxed__1_relaxed.cif,-0.47846454,Dy4(Bi3Rh)3_gen_3567_relaxed__1,4.636363636363637,2.307014098263549
CrystalLLM-with-sg,formula_Cs5PrAu4_gen_739_relaxed__1_relaxed.cif,-0.0008331761,-0.0222617470159881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5PrAu4_gen_739_relaxed__1_relaxed.cif,-0.591293,Cs5PrAu4_gen_739_relaxed__1,3.6666666666666665,1.4337208778404378
CrystalLLM-with-sg,formula_CsCdSb_gen_10266_relaxed__1_relaxed.cif,-0.0013885275,-1.8655644722975864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCdSb_gen_10266_relaxed__1_relaxed.cif,-0.3625103,CsCdSb_gen_10266_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-with-sg,formula_Cs2V2Ag3Se8_gen_10970_relaxed__1_relaxed.cif,0.0017818883,-1.1124603292078737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2V2Ag3Se8_gen_10970_relaxed__1_relaxed.cif,-0.31814736,Cs2V2Ag3Se8_gen_10970_relaxed__1,2.2222222222222223,1.7497795275581802
CrystalLLM-with-sg,formula_Dy4SnBiTe2_gen_2784_relaxed__1_relaxed.cif,-0.00120686,-0.1320621354360679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4SnBiTe2_gen_2784_relaxed__1_relaxed.cif,-0.93943334,Dy4SnBiTe2_gen_2784_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_Cs7KTl8_gen_2323_relaxed__1_relaxed.cif,0.001262717,-0.1394529469574112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs7KTl8_gen_2323_relaxed__1_relaxed.cif,-0.10689446,Cs7KTl8_gen_2323_relaxed__1,2.6666666666666665,0.816496580927726
CrystalLLM-with-sg,formula_Dy3(ScGa2)2_gen_88_relaxed__1_relaxed.cif,-0.0017053224,-2.8684444987987328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3(ScGa2)2_gen_88_relaxed__1_relaxed.cif,-0.4565034,Dy3(ScGa2)2_gen_88_relaxed__1,5.6,1.624807680927192
CrystalLLM-with-sg,formula_Dy2HgIr_gen_7491_relaxed__1_relaxed.cif,-0.0007397942,-0.6235862787996455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2HgIr_gen_7491_relaxed__1_relaxed.cif,-0.6781702,Dy2HgIr_gen_7491_relaxed__1,9.5,1.5
CrystalLLM-with-sg,formula_Cs2TiPbI6_gen_7272_relaxed__1_relaxed.cif,0.9977068,-0.84243417260667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TiPbI6_gen_7272_relaxed__1_relaxed.cif,-1.0360913,Cs2TiPbI6_gen_7272_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_CsK3(PtO2)2_gen_1390_relaxed__1_relaxed.cif,0.9986758,-1.156382906642196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK3(PtO2)2_gen_1390_relaxed__1_relaxed.cif,-1.376097,CsK3(PtO2)2_gen_1390_relaxed__1,2.2222222222222223,1.0304020550550783
CrystalLLM-with-sg,formula_Dy2PCl2_gen_10025_relaxed__1_relaxed.cif,0.00740014,-4.9562558608303577e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2PCl2_gen_10025_relaxed__1_relaxed.cif,-2.194237,Dy2PCl2_gen_10025_relaxed__1,4.8,1.469693845669907
CrystalLLM-with-sg,formula_CuAsS3Br_gen_8429_relaxed__1_relaxed.cif,0.9979503,-0.0483241328524901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAsS3Br_gen_8429_relaxed__1_relaxed.cif,-0.47554022,CuAsS3Br_gen_8429_relaxed__1,2.0,1.1281521496355325
CrystalLLM-with-sg,formula_DyZnSe2_gen_10297_relaxed__1_relaxed.cif,0.9980731,-1.0828020461959065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyZnSe2_gen_10297_relaxed__1_relaxed.cif,-1.2518499,DyZnSe2_gen_10297_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Cs3Tl3(AsO4)2_gen_4839_relaxed__1_relaxed.cif,0.9988543,-0.2162167538473906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Tl3(AsO4)2_gen_4839_relaxed__1_relaxed.cif,-1.1367471,Cs3Tl3(AsO4)2_gen_4839_relaxed__1,2.066666666666667,1.569146972791976
CrystalLLM-with-sg,formula_DyZnCuGe2_gen_3032_relaxed__1_relaxed.cif,-0.00045268983,-3.108653741230347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyZnCuGe2_gen_3032_relaxed__1_relaxed.cif,-0.060068995,DyZnCuGe2_gen_3032_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_Cs3K3Rb2Na_gen_10386_relaxed__1_relaxed.cif,-0.0016472712,-0.0598522973454578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3K3Rb2Na_gen_10386_relaxed__1_relaxed.cif,0.014794618,Cs3K3Rb2Na_gen_10386_relaxed__1,2.7142857142857144,1.2777531299998797
CrystalLLM-with-sg,formula_CsErZnSe3_gen_10673_relaxed__1_relaxed.cif,0.99949205,-0.1996365278669348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsErZnSe3_gen_10673_relaxed__1_relaxed.cif,-1.538447,CsErZnSe3_gen_10673_relaxed__1,2.8333333333333335,1.3437096247164246
CrystalLLM-with-sg,formula_CsCdBi_gen_44_relaxed__1_relaxed.cif,0.0009820834,-4.221714840115708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCdBi_gen_44_relaxed__1_relaxed.cif,-0.34617975,CsCdBi_gen_44_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Cs2WI6_gen_5070_relaxed__1_relaxed.cif,-0.00013347715,-2.809087807527064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2WI6_gen_5070_relaxed__1_relaxed.cif,0.7781297,Cs2WI6_gen_5070_relaxed__1,4.0,2.6457513110645907
CrystalLLM-with-sg,formula_DyYSc_gen_5277_relaxed__1_relaxed.cif,-0.000952702,-0.8616184051249287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyYSc_gen_5277_relaxed__1_relaxed.cif,0.012055546,DyYSc_gen_5277_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs6K2AuBr_gen_8399_relaxed__1_relaxed.cif,0.9997461,-1.2989421659575195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs6K2AuBr_gen_8399_relaxed__1_relaxed.cif,-0.87069786,Cs6K2AuBr_gen_8399_relaxed__1,4.4,2.576819745345025
CrystalLLM-with-sg,formula_CsBiPbAu2_gen_7599_relaxed__1_relaxed.cif,0.00033505633,-2.156111303433638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBiPbAu2_gen_7599_relaxed__1_relaxed.cif,-0.13414913,CsBiPbAu2_gen_7599_relaxed__1,4.4,3.2
CrystalLLM-with-sg,formula_Cu2Se9_gen_2766_relaxed__1_relaxed.cif,4.355237e-05,-1.501317710445507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Se9_gen_2766_relaxed__1_relaxed.cif,-0.3917513,Cu2Se9_gen_2766_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_DyLuNiRh_gen_6670_relaxed__1_relaxed.cif,0.0004929304,-2.616923185489219e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyLuNiRh_gen_6670_relaxed__1_relaxed.cif,-0.21824506,DyLuNiRh_gen_6670_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cs3In3I8_gen_4144_relaxed__1_relaxed.cif,0.9971888,-0.1097391690143632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3In3I8_gen_4144_relaxed__1_relaxed.cif,-1.2005821,Cs3In3I8_gen_4144_relaxed__1,2.8461538461538463,1.955117696482898
CrystalLLM-with-sg,formula_Dy2Si3Ag4_gen_142_relaxed__1_relaxed.cif,-0.00037649274,-0.0810787325506873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Si3Ag4_gen_142_relaxed__1_relaxed.cif,-0.22684251,Dy2Si3Ag4_gen_142_relaxed__1,4.0,3.1622776601683795
CrystalLLM-with-sg,formula_Dy2Al2(BIr)3_gen_11578_relaxed__1_relaxed.cif,0.00034478307,-5.26819540031539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Al2(BIr)3_gen_11578_relaxed__1_relaxed.cif,-0.6994215,Dy2Al2(BIr)3_gen_11578_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_CsCuAgBr3_gen_300_relaxed__1_relaxed.cif,0.9991361,-0.0751101949585156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCuAgBr3_gen_300_relaxed__1_relaxed.cif,-0.97668254,CsCuAgBr3_gen_300_relaxed__1,2.8333333333333335,2.034425935955617
CrystalLLM-with-sg,formula_Cs2NaHgTe2_gen_8322_relaxed__1_relaxed.cif,0.99811745,-1.021593220905108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2NaHgTe2_gen_8322_relaxed__1_relaxed.cif,-0.8218572,Cs2NaHgTe2_gen_8322_relaxed__1,3.0,1.8708286933869707
CrystalLLM-with-sg,formula_Cs7KRb2_gen_1200_relaxed__1_relaxed.cif,0.0026799329,-0.0601641867712658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs7KRb2_gen_1200_relaxed__1_relaxed.cif,-0.26719382,Cs7KRb2_gen_1200_relaxed__1,2.5,1.118033988749895
CrystalLLM-with-sg,formula_Cs2NaHgF4_gen_2729_relaxed__1_relaxed.cif,-0.001806438,-0.5843774802128988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2NaHgF4_gen_2729_relaxed__1_relaxed.cif,-1.7859145,Cs2NaHgF4_gen_2729_relaxed__1,2.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_Cs2RbF7_gen_3881_relaxed__1_relaxed.cif,0.99755096,-0.8875448529913715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2RbF7_gen_3881_relaxed__1_relaxed.cif,-2.0395887,Cs2RbF7_gen_3881_relaxed__1,3.823529411764706,3.568411973671318
CrystalLLM-with-sg,formula_Cs2MnAgBr5_gen_3247_relaxed__1_relaxed.cif,0.9996847,-0.4260204355944107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2MnAgBr5_gen_3247_relaxed__1_relaxed.cif,-1.3636643,Cs2MnAgBr5_gen_3247_relaxed__1,2.588235294117647,1.7509265960161433
CrystalLLM-with-sg,formula_Dy13InHg5_gen_10548_relaxed__1_relaxed.cif,-0.0013850704,-0.2335569168176377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy13InHg5_gen_10548_relaxed__1_relaxed.cif,-0.4471813,Dy13InHg5_gen_10548_relaxed__1,5.333333333333333,1.4337208778404378
CrystalLLM-with-sg,formula_Cs4Au2Se_gen_3352_relaxed__1_relaxed.cif,0.9979975,-0.6533441951684529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4Au2Se_gen_3352_relaxed__1_relaxed.cif,-0.94044995,Cs4Au2Se_gen_3352_relaxed__1,2.8,1.8330302779823362
CrystalLLM-with-sg,formula_CsCaTmI6_gen_6860_relaxed__1_relaxed.cif,0.9967028,-0.0171072263560885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCaTmI6_gen_6860_relaxed__1_relaxed.cif,-1.6934675,CsCaTmI6_gen_6860_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_CsAlHgCl6_gen_10270_relaxed__1_relaxed.cif,1.0006398,-1.684918830596082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAlHgCl6_gen_10270_relaxed__1_relaxed.cif,-1.7527654,CsAlHgCl6_gen_10270_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_CsTl2InF6_gen_3022_relaxed__1_relaxed.cif,0.99881434,-4.10526840061079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl2InF6_gen_3022_relaxed__1_relaxed.cif,-2.4442265,CsTl2InF6_gen_3022_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_Cs3La(DyTe3)2_gen_2114_relaxed__1_relaxed.cif,0.99895537,-1.0840770324930773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3La(DyTe3)2_gen_2114_relaxed__1_relaxed.cif,-1.4862262,Cs3La(DyTe3)2_gen_2114_relaxed__1,4.0,3.559026084010437
CrystalLLM-with-sg,formula_Dy6SnPd2_gen_4082_relaxed__1_relaxed.cif,-0.00026446953,-0.7748626450643389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6SnPd2_gen_4082_relaxed__1_relaxed.cif,-0.6158092,Dy6SnPd2_gen_4082_relaxed__1,6.0,1.9436506316151
CrystalLLM-with-sg,formula_Dy7Ru5_gen_6834_relaxed__1_relaxed.cif,-0.00041846186,-0.0562766854522045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy7Ru5_gen_6834_relaxed__1_relaxed.cif,-0.354841,Dy7Ru5_gen_6834_relaxed__1,4.571428571428571,2.4411439272335804
CrystalLLM-with-sg,formula_Cs2Pd(ICl)3_gen_5031_relaxed__1_relaxed.cif,-0.0014215745,-1.3525332550791065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Pd(ICl)3_gen_5031_relaxed__1_relaxed.cif,-0.9350095,Cs2Pd(ICl)3_gen_5031_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_DyZnAg2_gen_9695_relaxed__1_relaxed.cif,0.00038909912,-4.58867646071691e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyZnAg2_gen_9695_relaxed__1_relaxed.cif,-0.2966498,DyZnAg2_gen_9695_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Cu7Sn2Rh11_gen_264_relaxed__1_relaxed.cif,-0.00037914515,-1.5847578556428518e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu7Sn2Rh11_gen_264_relaxed__1_relaxed.cif,0.0108258575,Cu7Sn2Rh11_gen_264_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Er3Ir2Ru_gen_7527_relaxed__1_relaxed.cif,0.00013322383,-8.60333689516719e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Ir2Ru_gen_7527_relaxed__1_relaxed.cif,-0.738765,Er3Ir2Ru_gen_7527_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Er3Au2_gen_3716_relaxed__1_relaxed.cif,-0.0004522875,-0.6536225686346558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Au2_gen_3716_relaxed__1_relaxed.cif,-0.74536145,Er3Au2_gen_3716_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Cs2Ni3Se4_gen_8570_relaxed__1_relaxed.cif,0.0012341551,-1.3438138832370812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Ni3Se4_gen_8570_relaxed__1_relaxed.cif,-0.817384,Cs2Ni3Se4_gen_8570_relaxed__1,2.3333333333333335,0.74535599249993
CrystalLLM-with-sg,formula_CuHgO2_gen_11760_relaxed__1_relaxed.cif,-0.0038376935,-0.6459291843363774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuHgO2_gen_11760_relaxed__1_relaxed.cif,-0.7625741,CuHgO2_gen_11760_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_Dy8Ge2Pb_gen_10392_relaxed__1_relaxed.cif,-0.0010963678,-0.2737503734322561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8Ge2Pb_gen_10392_relaxed__1_relaxed.cif,-0.6442921,Dy8Ge2Pb_gen_10392_relaxed__1,4.25,2.817356917396161
CrystalLLM-with-sg,formula_CsTl2CuCl8_gen_8954_relaxed__1_relaxed.cif,1.0005183,-0.1612426963253321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl2CuCl8_gen_8954_relaxed__1_relaxed.cif,-1.3415653,CsTl2CuCl8_gen_8954_relaxed__1,2.3846153846153846,1.9029718272081506
CrystalLLM-with-sg,formula_CsTa2Hg(CS)2_gen_10740_relaxed__1_relaxed.cif,0.99950755,-0.2562133126357267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTa2Hg(CS)2_gen_10740_relaxed__1_relaxed.cif,-0.4581623,CsTa2Hg(CS)2_gen_10740_relaxed__1,2.4,2.33238075793812
CrystalLLM-with-sg,formula_Cu2Pd2Au_gen_2413_relaxed__1_relaxed.cif,-0.000493899,-1.7404759258700384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Pd2Au_gen_2413_relaxed__1_relaxed.cif,-0.11258225,Cu2Pd2Au_gen_2413_relaxed__1,8.0,3.03315017762062
CrystalLLM-with-sg,formula_CsCuAsBr6_gen_9310_relaxed__1_relaxed.cif,0.99970376,-0.3212079852067691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCuAsBr6_gen_9310_relaxed__1_relaxed.cif,-0.9489589,CsCuAsBr6_gen_9310_relaxed__1,2.5714285714285716,2.2587697572631282
CrystalLLM-with-sg,formula_CsZnSbI6_gen_3293_relaxed__1_relaxed.cif,-0.0038022883,-1.9922551992158188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsZnSbI6_gen_3293_relaxed__1_relaxed.cif,-0.4099967,CsZnSbI6_gen_3293_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Cs2SrCl4_gen_10795_relaxed__1_relaxed.cif,0.99708056,-0.0352038881023792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SrCl4_gen_10795_relaxed__1_relaxed.cif,-1.5119377,Cs2SrCl4_gen_10795_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_CsNa2PdBr8_gen_10185_relaxed__1_relaxed.cif,1.0003684,-0.2123582972643836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa2PdBr8_gen_10185_relaxed__1_relaxed.cif,-1.2209724,CsNa2PdBr8_gen_10185_relaxed__1,2.8333333333333335,2.1147629234082532
CrystalLLM-with-sg,formula_Er2Ru2C3_gen_4997_relaxed__1_relaxed.cif,0.0003746301,-4.677219707904211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Ru2C3_gen_4997_relaxed__1_relaxed.cif,0.22464183,Er2Ru2C3_gen_4997_relaxed__1,4.0,1.8257418583505538
CrystalLLM-with-sg,formula_Cs3(HgAu2)2_gen_11840_relaxed__1_relaxed.cif,0.0003260821,-6.051440143880913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3(HgAu2)2_gen_11840_relaxed__1_relaxed.cif,-0.24701044,Cs3(HgAu2)2_gen_11840_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Er13Sc3_gen_5024_relaxed__1_relaxed.cif,-0.0014270097,-1.2018262906665775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er13Sc3_gen_5024_relaxed__1_relaxed.cif,0.0845543,Er13Sc3_gen_5024_relaxed__1,4.222222222222222,2.249828525701843
CrystalLLM-with-sg,formula_CsZnSn_gen_3921_relaxed__1_relaxed.cif,0.9952885,-6.82839063899956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsZnSn_gen_3921_relaxed__1_relaxed.cif,-0.17025924,CsZnSn_gen_3921_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Cs2TbO3_gen_342_relaxed__1_relaxed.cif,-0.00063026696,-2.633161249197132e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TbO3_gen_342_relaxed__1_relaxed.cif,-2.0349917,Cs2TbO3_gen_342_relaxed__1,2.1666666666666665,1.0671873729054748
CrystalLLM-with-sg,formula_Dy3Ga3Ge2Pt_gen_196_relaxed__1_relaxed.cif,-0.0004297644,-8.909082637566908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Ga3Ge2Pt_gen_196_relaxed__1_relaxed.cif,-0.8728901,Dy3Ga3Ge2Pt_gen_196_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Cs3Rb3TbYBr12_gen_4829_relaxed__1_relaxed.cif,0.99681056,-0.0791169835752211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Rb3TbYBr12_gen_4829_relaxed__1_relaxed.cif,-1.9183372,Cs3Rb3TbYBr12_gen_4829_relaxed__1,1.8125,0.8076779989575054
CrystalLLM-with-sg,formula_Dy2HoErSe6_gen_5232_relaxed__1_relaxed.cif,0.9990796,-0.9783479820902338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2HoErSe6_gen_5232_relaxed__1_relaxed.cif,-1.1922431,Dy2HoErSe6_gen_5232_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_CsRbAu3_gen_1303_relaxed__1_relaxed.cif,-0.0015551299,-0.2513310069635334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbAu3_gen_1303_relaxed__1_relaxed.cif,-0.21394786,CsRbAu3_gen_1303_relaxed__1,2.6,1.4966629547095767
CrystalLLM-with-sg,formula_Dy(MnC)2_gen_2871_relaxed__1_relaxed.cif,-0.0003613755,-1.2448793259146465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(MnC)2_gen_2871_relaxed__1_relaxed.cif,-0.2528237,Dy(MnC)2_gen_2871_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Dy8CoHg2_gen_1835_relaxed__1_relaxed.cif,-0.0020531788,-3.004754954882782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8CoHg2_gen_1835_relaxed__1_relaxed.cif,-0.18137555,Dy8CoHg2_gen_1835_relaxed__1,3.5555555555555554,0.49690399499995325
CrystalLLM-with-sg,formula_Dy2AlRu2_gen_3663_relaxed__1_relaxed.cif,-0.0010900684,-1.0257313465727346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2AlRu2_gen_3663_relaxed__1_relaxed.cif,-0.47570303,Dy2AlRu2_gen_3663_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs5SbAs3I11_gen_3041_relaxed__1_relaxed.cif,0.9986943,-0.1420162790939258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5SbAs3I11_gen_3041_relaxed__1_relaxed.cif,-1.2018632,Cs5SbAs3I11_gen_3041_relaxed__1,2.75,2.277608394786075
CrystalLLM-with-sg,formula_DyAsPt_gen_4689_relaxed__1_relaxed.cif,-0.001761891,-0.4469662682259419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAsPt_gen_4689_relaxed__1_relaxed.cif,-1.2280813,DyAsPt_gen_4689_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Cs2TlPdI6_gen_7624_relaxed__1_relaxed.cif,0.99634886,-1.016702651121952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TlPdI6_gen_7624_relaxed__1_relaxed.cif,-0.9647012,Cs2TlPdI6_gen_7624_relaxed__1,3.6666666666666665,2.357022603955159
CrystalLLM-with-sg,formula_Dy6Bi2Rh_gen_5882_relaxed__1_relaxed.cif,-0.0011063144,-7.437882990921601e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6Bi2Rh_gen_5882_relaxed__1_relaxed.cif,-0.6539607,Dy6Bi2Rh_gen_5882_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_CsBi(AsO4)2_gen_6993_relaxed__1_relaxed.cif,1.0005953,-1.5204671945290429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBi(AsO4)2_gen_6993_relaxed__1_relaxed.cif,-1.0413694,CsBi(AsO4)2_gen_6993_relaxed__1,3.0,3.774917217635375
CrystalLLM-with-sg,formula_CsTlCuBr4_gen_6015_relaxed__1_relaxed.cif,0.9973171,-0.6950145433070327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTlCuBr4_gen_6015_relaxed__1_relaxed.cif,-1.2275834,CsTlCuBr4_gen_6015_relaxed__1,2.0,1.6903085094570331
CrystalLLM-with-sg,formula_Dy4CSeS2_gen_686_relaxed__1_relaxed.cif,-0.0019836798,-1.1989627753854704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4CSeS2_gen_686_relaxed__1_relaxed.cif,-1.7668966,Dy4CSeS2_gen_686_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_CsCdTe_gen_9866_relaxed__1_relaxed.cif,0.998304,-0.7354308401947777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCdTe_gen_9866_relaxed__1_relaxed.cif,-0.449451,CsCdTe_gen_9866_relaxed__1,8.0,7.0710678118654755
CrystalLLM-with-sg,formula_Cu2Ir2Pd5S11_gen_1452_relaxed__1_relaxed.cif,0.9992615,-0.5123397635562262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Ir2Pd5S11_gen_1452_relaxed__1_relaxed.cif,-0.59733176,Cu2Ir2Pd5S11_gen_1452_relaxed__1,2.875,1.2183492931011204
CrystalLLM-with-sg,formula_DyTm2Ru_gen_4876_relaxed__1_relaxed.cif,-0.00014062971,-8.981928455503815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTm2Ru_gen_4876_relaxed__1_relaxed.cif,-0.3448559,DyTm2Ru_gen_4876_relaxed__1,4.6,2.576819745345025
CrystalLLM-with-sg,formula_Dy(AlPd)2_gen_2309_relaxed__1_relaxed.cif,-0.00014287978,-1.1384770974351004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(AlPd)2_gen_2309_relaxed__1_relaxed.cif,-0.89645886,Dy(AlPd)2_gen_2309_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_DyNi4Ge3_gen_6686_relaxed__1_relaxed.cif,-0.00074747205,-1.9751540737318567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyNi4Ge3_gen_6686_relaxed__1_relaxed.cif,-0.4597803,DyNi4Ge3_gen_6686_relaxed__1,6.125,2.368411915187052
CrystalLLM-with-sg,formula_Cs5Li2(AsPb)2_gen_5015_relaxed__1_relaxed.cif,-0.001427494,-1.116871646768646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5Li2(AsPb)2_gen_5015_relaxed__1_relaxed.cif,-0.38188952,Cs5Li2(AsPb)2_gen_5015_relaxed__1,1.8571428571428572,0.6388765649999398
CrystalLLM-with-sg,formula_Dy5HoTm3_gen_4556_relaxed__1_relaxed.cif,-0.0008587092,-0.0096991328648749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5HoTm3_gen_4556_relaxed__1_relaxed.cif,0.04283212,Dy5HoTm3_gen_4556_relaxed__1,7.333333333333333,3.39934634239519
CrystalLLM-with-sg,formula_Cs2RbSrBr5_gen_4114_relaxed__1_relaxed.cif,0.99849105,-0.1673319523115262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2RbSrBr5_gen_4114_relaxed__1_relaxed.cif,-2.2067952,Cs2RbSrBr5_gen_4114_relaxed__1,1.7777777777777777,0.7856742013183862
CrystalLLM-with-sg,formula_CsLiZnF4_gen_9551_relaxed__1_relaxed.cif,1.0002173,-0.4763287808151408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLiZnF4_gen_9551_relaxed__1_relaxed.cif,-2.8848128,CsLiZnF4_gen_9551_relaxed__1,3.2857142857142856,1.749635530559413
CrystalLLM-with-sg,formula_Er2CoSi_gen_6863_relaxed__1_relaxed.cif,-0.00073233247,-1.0828786761519749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2CoSi_gen_6863_relaxed__1_relaxed.cif,-0.54371583,Er2CoSi_gen_6863_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_Er3Ge2_gen_11926_relaxed__1_relaxed.cif,-0.0008102581,-1.0628772448280336e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Ge2_gen_11926_relaxed__1_relaxed.cif,-0.80343175,Er3Ge2_gen_11926_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Dy4Y4Tl_gen_6811_relaxed__1_relaxed.cif,0.000454776,-0.2083622172279773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4Y4Tl_gen_6811_relaxed__1_relaxed.cif,-0.31052613,Dy4Y4Tl_gen_6811_relaxed__1,6.529411764705882,1.5384349212496495
CrystalLLM-with-sg,formula_Cs2Mg3CdHgS3_gen_5494_relaxed__1_relaxed.cif,1.0002203,-0.1328058353390256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Mg3CdHgS3_gen_5494_relaxed__1_relaxed.cif,-1.2113223,Cs2Mg3CdHgS3_gen_5494_relaxed__1,3.0,0.9128709291752769
CrystalLLM-with-sg,formula_Cu4HgTe2_gen_3719_relaxed__1_relaxed.cif,-0.00095920265,-0.3943023217885763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu4HgTe2_gen_3719_relaxed__1_relaxed.cif,-0.0135039985,Cu4HgTe2_gen_3719_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Cs3KAu2_gen_6469_relaxed__1_relaxed.cif,-0.001012899,-0.2823624458474051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3KAu2_gen_6469_relaxed__1_relaxed.cif,-0.23759697,Cs3KAu2_gen_6469_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_Cs2Sr3LiTi3O7_gen_5395_relaxed__1_relaxed.cif,1.0002456,-0.9219968318970768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Sr3LiTi3O7_gen_5395_relaxed__1_relaxed.cif,-2.7563727,Cs2Sr3LiTi3O7_gen_5395_relaxed__1,1.9473684210526316,0.9986139979479092
CrystalLLM-with-sg,formula_Dy2AgF7_gen_6480_relaxed__1_relaxed.cif,0.0013729036,-6.199550308549997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2AgF7_gen_6480_relaxed__1_relaxed.cif,-2.5644596,Dy2AgF7_gen_6480_relaxed__1,5.333333333333333,1.7950549357115013
CrystalLLM-with-sg,formula_Cs3HgPd2Br9_gen_6716_relaxed__1_relaxed.cif,-0.004122313,6.155700191224439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3HgPd2Br9_gen_6716_relaxed__1_relaxed.cif,-1.0521924,Cs3HgPd2Br9_gen_6716_relaxed__1,4.4,4.223742416388575
CrystalLLM-with-sg,formula_Er2Ga6Co_gen_3452_relaxed__1_relaxed.cif,-0.0014384352,-2.937593895088757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Ga6Co_gen_3452_relaxed__1_relaxed.cif,-0.49969935,Er2Ga6Co_gen_3452_relaxed__1,4.0,2.0701966780270626
CrystalLLM-with-sg,formula_Cs3BiAu2_gen_3799_relaxed__1_relaxed.cif,-0.0008364469,-0.5458733591623962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3BiAu2_gen_3799_relaxed__1_relaxed.cif,-0.35224578,Cs3BiAu2_gen_3799_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_CsAuSCl_gen_8291_relaxed__1_relaxed.cif,1.0000585,-0.8508098801954558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAuSCl_gen_8291_relaxed__1_relaxed.cif,-1.3005612,CsAuSCl_gen_8291_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_CuGe3(AsP)2_gen_5002_relaxed__1_relaxed.cif,0.0005129315,-1.6893369636113449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuGe3(AsP)2_gen_5002_relaxed__1_relaxed.cif,0.025021136,CuGe3(AsP)2_gen_5002_relaxed__1,3.1666666666666665,1.3437096247164249
CrystalLLM-with-sg,formula_CsRb4I5_gen_3996_relaxed__1_relaxed.cif,0.99641764,-0.2218029105363244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb4I5_gen_3996_relaxed__1_relaxed.cif,-1.6036781,CsRb4I5_gen_3996_relaxed__1,4.4,0.4898979485566356
CrystalLLM-with-sg,formula_CuAg2(SnSe2)3_gen_11459_relaxed__1_relaxed.cif,0.99886584,-1.4074019612492594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAg2(SnSe2)3_gen_11459_relaxed__1_relaxed.cif,-0.14519611,CuAg2(SnSe2)3_gen_11459_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Cs2Sr(BeSe2)2_gen_11815_relaxed__1_relaxed.cif,-0.0006220415,-1.3260918661009784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Sr(BeSe2)2_gen_11815_relaxed__1_relaxed.cif,-1.3825604,Cs2Sr(BeSe2)2_gen_11815_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Er2Tm(TlTe2)3_gen_9823_relaxed__1_relaxed.cif,1.0027019,-0.7459632377511204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Tm(TlTe2)3_gen_9823_relaxed__1_relaxed.cif,-1.2415283,Er2Tm(TlTe2)3_gen_9823_relaxed__1,4.0,0.9258200997725514
CrystalLLM-with-sg,formula_CsRbP3S7_gen_7084_relaxed__1_relaxed.cif,1.0006393,-0.9690651514099288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbP3S7_gen_7084_relaxed__1_relaxed.cif,-0.9642675,CsRbP3S7_gen_7084_relaxed__1,2.6,1.854723699099141
CrystalLLM-with-sg,formula_Cs2TeBr6_gen_10483_relaxed__1_relaxed.cif,0.99923944,-8.553970888432767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TeBr6_gen_10483_relaxed__1_relaxed.cif,-1.1238922,Cs2TeBr6_gen_10483_relaxed__1,4.0,4.546060565661952
CrystalLLM-with-sg,formula_Dy3Se_gen_2708_relaxed__1_relaxed.cif,-0.0014098324,-0.0707334361398982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Se_gen_2708_relaxed__1_relaxed.cif,-1.3893485,Dy3Se_gen_2708_relaxed__1,4.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_DyYPtAu_gen_1637_relaxed__1_relaxed.cif,-0.0010982379,-1.8758793385783658e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyYPtAu_gen_1637_relaxed__1_relaxed.cif,-0.98121965,DyYPtAu_gen_1637_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsH3PbCl7_gen_1043_relaxed__1_relaxed.cif,1.0002307,-0.251981968002581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsH3PbCl7_gen_1043_relaxed__1_relaxed.cif,-1.1676834,CsH3PbCl7_gen_1043_relaxed__1,1.6666666666666667,1.6499158227686108
CrystalLLM-with-sg,formula_CsInGaAu_gen_11540_relaxed__1_relaxed.cif,-0.00016589463,-0.7826097256843721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsInGaAu_gen_11540_relaxed__1_relaxed.cif,-0.23494124,CsInGaAu_gen_11540_relaxed__1,6.333333333333333,2.494438257849294
CrystalLLM-with-sg,formula_Cs6AuOF_gen_6523_relaxed__1_relaxed.cif,0.9985335,-0.0508157185978107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs6AuOF_gen_6523_relaxed__1_relaxed.cif,-1.5995507,Cs6AuOF_gen_6523_relaxed__1,3.1666666666666665,1.1426091000668408
CrystalLLM-with-sg,formula_CsPb2Cl_gen_2441_relaxed__1_relaxed.cif,1.0000942,-1.1190263967626637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPb2Cl_gen_2441_relaxed__1_relaxed.cif,-1.8891677,CsPb2Cl_gen_2441_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_CsNaCl3_gen_11316_relaxed__1_relaxed.cif,1.0004563,-0.678315934310596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNaCl3_gen_11316_relaxed__1_relaxed.cif,-1.9337289,CsNaCl3_gen_11316_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Dy2Hg9_gen_444_relaxed__1_relaxed.cif,-0.001789134,-0.9936850951865828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Hg9_gen_444_relaxed__1_relaxed.cif,-0.25616342,Dy2Hg9_gen_444_relaxed__1,8.545454545454545,1.6713433009863852
CrystalLLM-with-sg,formula_Cs2Na5Tl2_gen_5680_relaxed__1_relaxed.cif,-0.0010897145,-0.8053584419054135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na5Tl2_gen_5680_relaxed__1_relaxed.cif,-0.067789726,Cs2Na5Tl2_gen_5680_relaxed__1,3.0,1.8257418583505538
CrystalLLM-with-sg,formula_Cs3Re(ClF3)2_gen_5889_relaxed__1_relaxed.cif,1.0002792,-6.570963313232921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Re(ClF3)2_gen_5889_relaxed__1_relaxed.cif,-1.6559286,Cs3Re(ClF3)2_gen_5889_relaxed__1,2.857142857142857,3.0904725218262765
CrystalLLM-with-sg,formula_CsPtO3_gen_3460_relaxed__1_relaxed.cif,0.99529266,-0.8309241088241655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPtO3_gen_3460_relaxed__1_relaxed.cif,-1.2725401,CsPtO3_gen_3460_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_CsTl3Hg_gen_8368_relaxed__1_relaxed.cif,-0.0004045032,-1.4658184465617576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl3Hg_gen_8368_relaxed__1_relaxed.cif,-0.14016202,CsTl3Hg_gen_8368_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Cs3Er2BiTe6_gen_18_relaxed__1_relaxed.cif,-0.0015432313,-0.2666791710953883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Er2BiTe6_gen_18_relaxed__1_relaxed.cif,-0.66220105,Cs3Er2BiTe6_gen_18_relaxed__1,2.75,2.7726341266023544
CrystalLLM-with-sg,formula_CuPt_gen_388_relaxed__1_relaxed.cif,-0.0015000403,-0.5865041613635251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPt_gen_388_relaxed__1_relaxed.cif,-0.14009288,CuPt_gen_388_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Dy8CuNi2Rh_gen_5120_relaxed__1_relaxed.cif,-0.0007835403,-6.91541080559467e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8CuNi2Rh_gen_5120_relaxed__1_relaxed.cif,-0.60947776,Dy8CuNi2Rh_gen_5120_relaxed__1,3.75,1.963203164898291
CrystalLLM-with-sg,formula_CsK3Hg8_gen_4080_relaxed__1_relaxed.cif,0.013884839,-0.0186723889949151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK3Hg8_gen_4080_relaxed__1_relaxed.cif,-0.3539493,CsK3Hg8_gen_4080_relaxed__1,4.0,0.816496580927726
CrystalLLM-with-sg,formula_Er2ZnIn2_gen_5713_relaxed__1_relaxed.cif,-0.00083561614,-1.5425192997903092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2ZnIn2_gen_5713_relaxed__1_relaxed.cif,-0.41359133,Er2ZnIn2_gen_5713_relaxed__1,3.2,1.3266499161421599
CrystalLLM-with-sg,formula_Er2TlCo2_gen_1936_relaxed__1_relaxed.cif,-0.00086256117,-2.078834468611809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2TlCo2_gen_1936_relaxed__1_relaxed.cif,0.12477487,Er2TlCo2_gen_1936_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_DyCuB2Ir_gen_10811_relaxed__1_relaxed.cif,-0.0008490309,-3.3513288980590947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCuB2Ir_gen_10811_relaxed__1_relaxed.cif,-0.73355186,DyCuB2Ir_gen_10811_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Er2Ni4Ge3Ir_gen_3744_relaxed__1_relaxed.cif,-0.00026547164,-1.5114650694627112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Ni4Ge3Ir_gen_3744_relaxed__1_relaxed.cif,-0.625274,Er2Ni4Ge3Ir_gen_3744_relaxed__1,6.222222222222222,2.657391276244755
CrystalLLM-with-sg,formula_Cs2NdSmO4_gen_1081_relaxed__1_relaxed.cif,8.582324e-05,-1.0895704698376616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2NdSmO4_gen_1081_relaxed__1_relaxed.cif,-2.8418925,Cs2NdSmO4_gen_1081_relaxed__1,4.0,1.5118578920369088
CrystalLLM-with-sg,formula_CsRbVS3_gen_5280_relaxed__1_relaxed.cif,0.99834454,-0.096228277829642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbVS3_gen_5280_relaxed__1_relaxed.cif,-1.593183,CsRbVS3_gen_5280_relaxed__1,2.8333333333333335,1.9075871903765995
CrystalLLM-with-sg,formula_Cs2Sr3Cl8_gen_8784_relaxed__1_relaxed.cif,1.0025222,-7.86294573567636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Sr3Cl8_gen_8784_relaxed__1_relaxed.cif,-2.7532759,Cs2Sr3Cl8_gen_8784_relaxed__1,4.153846153846154,2.1066252211737155
CrystalLLM-with-sg,formula_Dy5Y2Cu3_gen_2911_relaxed__1_relaxed.cif,-0.00035151467,-1.6853831285884688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5Y2Cu3_gen_2911_relaxed__1_relaxed.cif,-0.09777714,Dy5Y2Cu3_gen_2911_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Dy2OsRuC_gen_74_relaxed__1_relaxed.cif,-0.0005493909,-10.140793996609752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2OsRuC_gen_74_relaxed__1_relaxed.cif,-0.04701166,Dy2OsRuC_gen_74_relaxed__1,7.6,3.1368774282716245
CrystalLLM-with-sg,formula_Er2Ga3CoPt4_gen_7515_relaxed__1_relaxed.cif,-0.0008190274,-0.8460159400704534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Ga3CoPt4_gen_7515_relaxed__1_relaxed.cif,-0.88646185,Er2Ga3CoPt4_gen_7515_relaxed__1,6.8,1.4696938456699067
CrystalLLM-with-sg,formula_CsTl2Sb_gen_6032_relaxed__1_relaxed.cif,0.99641275,-0.6128223878392656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl2Sb_gen_6032_relaxed__1_relaxed.cif,-0.14077818,CsTl2Sb_gen_6032_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Cu4Pd13Pt2_gen_9229_relaxed__1_relaxed.cif,-0.0013846532,-6.441873593233122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu4Pd13Pt2_gen_9229_relaxed__1_relaxed.cif,-0.16246103,Cu4Pd13Pt2_gen_9229_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CuPb2F7_gen_7022_relaxed__1_relaxed.cif,0.0008392818,-4.722639437587709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPb2F7_gen_7022_relaxed__1_relaxed.cif,-2.0802348,CuPb2F7_gen_7022_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_CsPbF3_gen_1204_relaxed__1_relaxed.cif,0.99888444,-1.9676128932932408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPbF3_gen_1204_relaxed__1_relaxed.cif,-2.801142,CsPbF3_gen_1204_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_CuPd2Au_gen_7728_relaxed__1_relaxed.cif,-0.00040199608,-1.373637032650601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPd2Au_gen_7728_relaxed__1_relaxed.cif,-0.027648643,CuPd2Au_gen_7728_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_DyTl_gen_7786_relaxed__1_relaxed.cif,-0.00064222515,-6.003096388751698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTl_gen_7786_relaxed__1_relaxed.cif,-0.3295498,DyTl_gen_7786_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs2Na3Tl2Hg3_gen_2510_relaxed__1_relaxed.cif,-0.001692526,-1.198882425216582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na3Tl2Hg3_gen_2510_relaxed__1_relaxed.cif,-0.2045403,Cs2Na3Tl2Hg3_gen_2510_relaxed__1,6.25,2.277608394786075
CrystalLLM-with-sg,formula_Dy6Si2Ni_gen_6066_relaxed__1_relaxed.cif,-0.0011825599,-0.3571831838227652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6Si2Ni_gen_6066_relaxed__1_relaxed.cif,-0.50692654,Dy6Si2Ni_gen_6066_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Cu4NiSe3_gen_2354_relaxed__1_relaxed.cif,0.00020060688,-0.1238720430121241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu4NiSe3_gen_2354_relaxed__1_relaxed.cif,-0.31480914,Cu4NiSe3_gen_2354_relaxed__1,4.333333333333333,1.6996731711975952
CrystalLLM-with-sg,formula_Er3PdRh_gen_5287_relaxed__1_relaxed.cif,0.0002695173,-2.107583266025677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3PdRh_gen_5287_relaxed__1_relaxed.cif,-0.67371595,Er3PdRh_gen_5287_relaxed__1,2.8,1.1661903789690602
CrystalLLM-with-sg,formula_CsSnBiTe3_gen_11596_relaxed__1_relaxed.cif,0.99867237,-0.1823878008005353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsSnBiTe3_gen_11596_relaxed__1_relaxed.cif,-0.7651311,CsSnBiTe3_gen_11596_relaxed__1,3.5,1.8027756377319946
CrystalLLM-with-sg,formula_Dy5Ho7Cd2_gen_6294_relaxed__1_relaxed.cif,-0.0006061867,-0.0869662347064392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5Ho7Cd2_gen_6294_relaxed__1_relaxed.cif,0.025959134,Dy5Ho7Cd2_gen_6294_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsDy3(AgS3)2_gen_4007_relaxed__1_relaxed.cif,1.0000125,-3.7083633746035822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsDy3(AgS3)2_gen_4007_relaxed__1_relaxed.cif,-1.4913758,CsDy3(AgS3)2_gen_4007_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Dy3Ho4TmS8_gen_7571_relaxed__1_relaxed.cif,-0.0014141016,-4.1201290785142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Ho4TmS8_gen_7571_relaxed__1_relaxed.cif,-0.9298729,Dy3Ho4TmS8_gen_7571_relaxed__1,4.666666666666667,3.72677996249965
CrystalLLM-with-sg,formula_Dy5YCuSe5_gen_6368_relaxed__1_relaxed.cif,-0.00075960904,-2.2287446793843584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5YCuSe5_gen_6368_relaxed__1_relaxed.cif,-1.2778171,Dy5YCuSe5_gen_6368_relaxed__1,2.5454545454545454,1.8763424945954812
CrystalLLM-with-sg,formula_Dy4GeP2S_gen_10722_relaxed__1_relaxed.cif,0.0026191063,-5.685605098324722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4GeP2S_gen_10722_relaxed__1_relaxed.cif,-1.1850559,Dy4GeP2S_gen_10722_relaxed__1,4.4,2.1071307505705477
CrystalLLM-with-sg,formula_CsK2GaSb2_gen_3667_relaxed__1_relaxed.cif,0.9972707,-2.6312122224197374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK2GaSb2_gen_3667_relaxed__1_relaxed.cif,-0.45262298,CsK2GaSb2_gen_3667_relaxed__1,2.5,1.6583123951777
CrystalLLM-with-sg,formula_DyGa2_gen_11705_relaxed__1_relaxed.cif,-0.00021956488,-2.5424113423332217e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyGa2_gen_11705_relaxed__1_relaxed.cif,-0.62126136,DyGa2_gen_11705_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_Dy6Si4N_gen_1546_relaxed__1_relaxed.cif,0.9965342,-1.6040016111054072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6Si4N_gen_1546_relaxed__1_relaxed.cif,-1.042381,Dy6Si4N_gen_1546_relaxed__1,3.25,1.479019945774904
CrystalLLM-with-sg,formula_Er2NiGe4N_gen_8006_relaxed__1_relaxed.cif,-0.0003028959,-0.3465244333600371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2NiGe4N_gen_8006_relaxed__1_relaxed.cif,-0.7912843,Er2NiGe4N_gen_8006_relaxed__1,3.0,2.160246899469287
CrystalLLM-with-sg,formula_Dy2YZn_gen_11893_relaxed__1_relaxed.cif,-0.0017517656,-0.6404183602206254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2YZn_gen_11893_relaxed__1_relaxed.cif,-0.16936538,Dy2YZn_gen_11893_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Cs5Cd3Au8_gen_3309_relaxed__1_relaxed.cif,-0.0011789277,-0.0009910306396251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5Cd3Au8_gen_3309_relaxed__1_relaxed.cif,-0.39266944,Cs5Cd3Au8_gen_3309_relaxed__1,4.888888888888889,1.7916128329552334
CrystalLLM-with-sg,formula_Dy3Sc_gen_1739_relaxed__1_relaxed.cif,-0.001269117,-1.725911722290339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Sc_gen_1739_relaxed__1_relaxed.cif,0.036919847,Dy3Sc_gen_1739_relaxed__1,9.333333333333334,0.9428090415820634
CrystalLLM-with-sg,formula_Cu5Sn4_gen_277_relaxed__1_relaxed.cif,-0.00037896633,-2.173488552063676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu5Sn4_gen_277_relaxed__1_relaxed.cif,0.10904351,Cu5Sn4_gen_277_relaxed__1,6.0,3.03315017762062
CrystalLLM-with-sg,formula_DyYHgIr_gen_3123_relaxed__1_relaxed.cif,-0.0010485426,-0.67689621230377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyYHgIr_gen_3123_relaxed__1_relaxed.cif,-0.48648527,DyYHgIr_gen_3123_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_CsLi2SbCl8_gen_1397_relaxed__1_relaxed.cif,1.0010427,-1.0888284591837951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLi2SbCl8_gen_1397_relaxed__1_relaxed.cif,-1.7237326,CsLi2SbCl8_gen_1397_relaxed__1,2.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_Cs2Na3_gen_6771_relaxed__1_relaxed.cif,0.008182675,-0.1297442357945293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na3_gen_6771_relaxed__1_relaxed.cif,-0.041101232,Cs2Na3_gen_6771_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Dy2Mg3Pd2_gen_7653_relaxed__1_relaxed.cif,0.00019157305,-1.552752547747695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Mg3Pd2_gen_7653_relaxed__1_relaxed.cif,-0.25271717,Dy2Mg3Pd2_gen_7653_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Cs3Ce2ScO6_gen_7147_relaxed__1_relaxed.cif,0.00710278,-2.4296708892583774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Ce2ScO6_gen_7147_relaxed__1_relaxed.cif,-2.6634855,Cs3Ce2ScO6_gen_7147_relaxed__1,2.8,2.6381811916545836
CrystalLLM-with-sg,formula_Cs4KRbLi2F8_gen_11048_relaxed__1_relaxed.cif,0.99999595,-0.6852449104922463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4KRbLi2F8_gen_11048_relaxed__1_relaxed.cif,-2.9419928,Cs4KRbLi2F8_gen_11048_relaxed__1,2.5,1.4577379737113252
CrystalLLM-with-sg,formula_Cs2RbI_gen_1352_relaxed__1_relaxed.cif,0.034970284,-1.0266130530220874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2RbI_gen_1352_relaxed__1_relaxed.cif,-1.4624162,Cs2RbI_gen_1352_relaxed__1,2.8,1.469693845669907
CrystalLLM-with-sg,formula_CsBaTl_gen_2751_relaxed__1_relaxed.cif,-0.0011140965,-4.618845575088613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBaTl_gen_2751_relaxed__1_relaxed.cif,-0.15602627,CsBaTl_gen_2751_relaxed__1,5.666666666666667,2.748737083745107
CrystalLLM-with-sg,formula_CsHg4Pb_gen_3795_relaxed__1_relaxed.cif,-0.00065319985,-0.6509811721568365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHg4Pb_gen_3795_relaxed__1_relaxed.cif,-0.037228003,CsHg4Pb_gen_3795_relaxed__1,5.285714285714286,3.171943330167788
CrystalLLM-with-sg,formula_CuAu2_gen_8963_relaxed__1_relaxed.cif,-0.00033450872,-4.1433783089431683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAu2_gen_8963_relaxed__1_relaxed.cif,0.017996341,CuAu2_gen_8963_relaxed__1,11.333333333333334,0.9428090415820632
CrystalLLM-with-sg,formula_Dy2ZrI_gen_11728_relaxed__1_relaxed.cif,-5.8379024e-05,-1.645752056662445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2ZrI_gen_11728_relaxed__1_relaxed.cif,-0.3969593,Dy2ZrI_gen_11728_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_Er2CoMoN6_gen_2246_relaxed__1_relaxed.cif,0.0003772229,-0.2281825098121083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2CoMoN6_gen_2246_relaxed__1_relaxed.cif,-0.90494597,Er2CoMoN6_gen_2246_relaxed__1,2.7777777777777777,1.4740554623801778
CrystalLLM-with-sg,formula_Cs2O_gen_9298_relaxed__1_relaxed.cif,0.9995103,-0.3983965194571792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2O_gen_9298_relaxed__1_relaxed.cif,-1.0462115,Cs2O_gen_9298_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_Er2ZrIn_gen_7456_relaxed__1_relaxed.cif,-0.00063662976,-4.6617384911637576e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2ZrIn_gen_7456_relaxed__1_relaxed.cif,-0.20193712,Er2ZrIn_gen_7456_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Dy4HoTmSi5Rh9_gen_8206_relaxed__1_relaxed.cif,0.00047378615,-0.0432850864541783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4HoTmSi5Rh9_gen_8206_relaxed__1_relaxed.cif,-0.9871037,Dy4HoTmSi5Rh9_gen_8206_relaxed__1,4.052631578947368,1.6693422660161796
CrystalLLM-with-sg,formula_CsZrPdSe3_gen_9228_relaxed__1_relaxed.cif,0.9984641,-0.172864788142889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsZrPdSe3_gen_9228_relaxed__1_relaxed.cif,-1.278933,CsZrPdSe3_gen_9228_relaxed__1,3.6666666666666665,2.0548046676563256
CrystalLLM-with-sg,formula_CsK3Sn2_gen_10844_relaxed__1_relaxed.cif,0.99810135,-0.0266921183193743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK3Sn2_gen_10844_relaxed__1_relaxed.cif,-0.23599204,CsK3Sn2_gen_10844_relaxed__1,3.0,2.0
CrystalLLM-with-sg,formula_DyTiSn_gen_6879_relaxed__1_relaxed.cif,-9.332597e-05,-8.348982666350088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTiSn_gen_6879_relaxed__1_relaxed.cif,-0.5485447,DyTiSn_gen_6879_relaxed__1,7.0,1.4142135623730951
CrystalLLM-with-sg,formula_CsHgAuF6_gen_176_relaxed__1_relaxed.cif,0.9986839,-0.3023097532565851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHgAuF6_gen_176_relaxed__1_relaxed.cif,-1.8885082,CsHgAuF6_gen_176_relaxed__1,2.75,1.984313483298443
CrystalLLM-with-sg,formula_Cs2Rb2Hg4Bi_gen_4483_relaxed__1_relaxed.cif,-0.0018654317,-0.9750430102653368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb2Hg4Bi_gen_4483_relaxed__1_relaxed.cif,-0.34685808,Cs2Rb2Hg4Bi_gen_4483_relaxed__1,3.7777777777777777,1.227262335243029
CrystalLLM-with-sg,formula_CsTmHgTe3_gen_3583_relaxed__1_relaxed.cif,0.9981904,-0.0598569512713916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTmHgTe3_gen_3583_relaxed__1_relaxed.cif,-1.1541815,CsTmHgTe3_gen_3583_relaxed__1,3.5,1.3844373104863459
CrystalLLM-with-sg,formula_DyY(HoSc)2_gen_2230_relaxed__1_relaxed.cif,-0.0008525178,-5.3516256404493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyY(HoSc)2_gen_2230_relaxed__1_relaxed.cif,0.0036426187,DyY(HoSc)2_gen_2230_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsAg2Pb(AuS2)2_gen_6510_relaxed__1_relaxed.cif,1.0011955,-1.948529528874516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAg2Pb(AuS2)2_gen_6510_relaxed__1_relaxed.cif,-0.5448221,CsAg2Pb(AuS2)2_gen_6510_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Cs2LaPrS4_gen_2331_relaxed__1_relaxed.cif,0.99941826,-1.419191602599239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2LaPrS4_gen_2331_relaxed__1_relaxed.cif,-1.9978012,Cs2LaPrS4_gen_2331_relaxed__1,2.25,1.0897247358851685
CrystalLLM-with-sg,formula_CsTlFeF6_gen_11082_relaxed__1_relaxed.cif,0.9997668,-0.5296486191401224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTlFeF6_gen_11082_relaxed__1_relaxed.cif,-2.5565035,CsTlFeF6_gen_11082_relaxed__1,2.857142857142857,2.2946254863155726
CrystalLLM-with-sg,formula_CsBPd_gen_7547_relaxed__1_relaxed.cif,-7.0787966e-05,-0.1196229884325505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBPd_gen_7547_relaxed__1_relaxed.cif,-0.15138178,CsBPd_gen_7547_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Cs2PtI7_gen_3481_relaxed__1_relaxed.cif,0.9987204,-1.431396354118205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2PtI7_gen_3481_relaxed__1_relaxed.cif,-0.43085325,Cs2PtI7_gen_3481_relaxed__1,3.111111111111111,3.281071791162978
CrystalLLM-with-sg,formula_Dy(Ge2Ru3)2_gen_2266_relaxed__1_relaxed.cif,-0.0017362498,-2.30517323959134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(Ge2Ru3)2_gen_2266_relaxed__1_relaxed.cif,-0.22030196,Dy(Ge2Ru3)2_gen_2266_relaxed__1,5.142857142857143,3.997448165609492
CrystalLLM-with-sg,formula_CsPr(GeCl4)2_gen_2016_relaxed__1_relaxed.cif,0.9995011,-0.7436793090171737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPr(GeCl4)2_gen_2016_relaxed__1_relaxed.cif,-1.9425358,CsPr(GeCl4)2_gen_2016_relaxed__1,2.6666666666666665,1.4907119849998596
CrystalLLM-with-sg,formula_Cs4CePr3Se8_gen_8544_relaxed__1_relaxed.cif,-0.0008569695,-1.6488215665084025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4CePr3Se8_gen_8544_relaxed__1_relaxed.cif,-1.1637642,Cs4CePr3Se8_gen_8544_relaxed__1,4.3076923076923075,2.365931769112261
CrystalLLM-with-sg,formula_DyErCdAg_gen_9063_relaxed__1_relaxed.cif,-6.698072e-05,-1.780361511053231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyErCdAg_gen_9063_relaxed__1_relaxed.cif,-0.22316656,DyErCdAg_gen_9063_relaxed__1,7.0,3.8078865529319543
CrystalLLM-with-sg,formula_Cs3Pr2YS6_gen_3575_relaxed__1_relaxed.cif,0.999637,-8.584235475239238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Pr2YS6_gen_3575_relaxed__1_relaxed.cif,-1.3357043,Cs3Pr2YS6_gen_3575_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_Dy3YIn2_gen_1576_relaxed__1_relaxed.cif,-8.612871e-05,-0.3917887680114862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3YIn2_gen_1576_relaxed__1_relaxed.cif,-0.39378256,Dy3YIn2_gen_1576_relaxed__1,6.428571428571429,1.6781914463529615
CrystalLLM-with-sg,formula_Cs2RbPdF6_gen_4152_relaxed__1_relaxed.cif,0.0005189255,-7.586282366714001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2RbPdF6_gen_4152_relaxed__1_relaxed.cif,-1.0401543,Cs2RbPdF6_gen_4152_relaxed__1,4.0,2.179449471770337
CrystalLLM-with-sg,formula_Dy3In3Si2Pd_gen_5442_relaxed__1_relaxed.cif,0.00045844167,-1.1586036260887289e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3In3Si2Pd_gen_5442_relaxed__1_relaxed.cif,-0.6744597,Dy3In3Si2Pd_gen_5442_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_DyEr2(TmPd)2_gen_7743_relaxed__1_relaxed.cif,0.00021312013,-0.0351160139722258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyEr2(TmPd)2_gen_7743_relaxed__1_relaxed.cif,-0.47631806,DyEr2(TmPd)2_gen_7743_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_CsRb(CuAs)2_gen_2160_relaxed__1_relaxed.cif,1.8898398e-05,-1.12104069451661e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb(CuAs)2_gen_2160_relaxed__1_relaxed.cif,-0.3303134,CsRb(CuAs)2_gen_2160_relaxed__1,7.0,5.916079783099616
CrystalLLM-with-sg,formula_Dy(HoHg)2_gen_4117_relaxed__1_relaxed.cif,-0.001793839,-0.8633944264424758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(HoHg)2_gen_4117_relaxed__1_relaxed.cif,-0.3417127,Dy(HoHg)2_gen_4117_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_DyCoSn3_gen_9139_relaxed__1_relaxed.cif,0.0002699718,-3.264321015927013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCoSn3_gen_9139_relaxed__1_relaxed.cif,0.021330178,DyCoSn3_gen_9139_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Dy4InHg_gen_6239_relaxed__1_relaxed.cif,-0.00068087876,-1.2238723272451912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4InHg_gen_6239_relaxed__1_relaxed.cif,-0.20705438,Dy4InHg_gen_6239_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_DyHoNO_gen_8263_relaxed__1_relaxed.cif,-0.0012252629,-5.004016527425155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHoNO_gen_8263_relaxed__1_relaxed.cif,-1.7322699,DyHoNO_gen_8263_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_CsCdAs_gen_9734_relaxed__1_relaxed.cif,0.85650444,-0.8422663466858644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCdAs_gen_9734_relaxed__1_relaxed.cif,-0.2917338,CsCdAs_gen_9734_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Dy2YCu_gen_10932_relaxed__1_relaxed.cif,-0.00037390366,-0.8531958819202987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2YCu_gen_10932_relaxed__1_relaxed.cif,-0.10583614,Dy2YCu_gen_10932_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_CsNa2(TlCl5)2_gen_122_relaxed__1_relaxed.cif,1.0026001,-0.1863638081171875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNa2(TlCl5)2_gen_122_relaxed__1_relaxed.cif,-1.321025,CsNa2(TlCl5)2_gen_122_relaxed__1,2.235294117647059,0.9411764705882353
CrystalLLM-with-sg,formula_DySeO_gen_3034_relaxed__1_relaxed.cif,0.048576977,-1.350931003702853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DySeO_gen_3034_relaxed__1_relaxed.cif,-2.853391,DySeO_gen_3034_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Cs2Sr(AgBr3)2_gen_4392_relaxed__1_relaxed.cif,0.9990846,-0.7785295680558704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Sr(AgBr3)2_gen_4392_relaxed__1_relaxed.cif,-1.2404183,Cs2Sr(AgBr3)2_gen_4392_relaxed__1,6.0,1.5275252316519468
CrystalLLM-with-sg,formula_Dy7Er3Sc2_gen_9050_relaxed__1_relaxed.cif,-0.0011872575,-0.0446822794274377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy7Er3Sc2_gen_9050_relaxed__1_relaxed.cif,0.041276395,Dy7Er3Sc2_gen_9050_relaxed__1,4.375,2.6896793489187516
CrystalLLM-with-sg,formula_Er2Tm7Sc2_gen_7503_relaxed__1_relaxed.cif,-0.0005272478,-0.0318079724964134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Tm7Sc2_gen_7503_relaxed__1_relaxed.cif,0.031704128,Er2Tm7Sc2_gen_7503_relaxed__1,6.285714285714286,1.3850513878332367
CrystalLLM-with-sg,formula_DyY3(ScSe2)4_gen_5035_relaxed__1_relaxed.cif,0.9983834,-2.2897813701099725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyY3(ScSe2)4_gen_5035_relaxed__1_relaxed.cif,-2.4752393,DyY3(ScSe2)4_gen_5035_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Cu2AgAu_gen_10917_relaxed__1_relaxed.cif,-0.00015116483,-3.019809064286822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2AgAu_gen_10917_relaxed__1_relaxed.cif,0.52772856,Cu2AgAu_gen_10917_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Dy2Ga3Re_gen_10835_relaxed__1_relaxed.cif,-0.0008411072,-0.5453949384610909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Ga3Re_gen_10835_relaxed__1_relaxed.cif,-0.53036284,Dy2Ga3Re_gen_10835_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Cs2TmBiSe4_gen_602_relaxed__1_relaxed.cif,0.99823797,-7.207558778720366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TmBiSe4_gen_602_relaxed__1_relaxed.cif,-1.4465034,Cs2TmBiSe4_gen_602_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_DyRu_gen_2179_relaxed__1_relaxed.cif,-0.00077342987,-5.0436097894016816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyRu_gen_2179_relaxed__1_relaxed.cif,-0.34057444,DyRu_gen_2179_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_DyPbIO6_gen_11992_relaxed__1_relaxed.cif,0.6087661,-2.0236864457992008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyPbIO6_gen_11992_relaxed__1_relaxed.cif,-1.8592519,DyPbIO6_gen_11992_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_CsSnAu_gen_4686_relaxed__1_relaxed.cif,0.0010876842,-0.0173588223564461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsSnAu_gen_4686_relaxed__1_relaxed.cif,-0.3363233,CsSnAu_gen_4686_relaxed__1,3.8333333333333335,1.674979270186815
CrystalLLM-with-sg,formula_Cs3CuSe2_gen_2340_relaxed__1_relaxed.cif,0.9976201,-4.155758861881568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3CuSe2_gen_2340_relaxed__1_relaxed.cif,-0.27413204,Cs3CuSe2_gen_2340_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_DySi2Ag3_gen_1058_relaxed__1_relaxed.cif,-0.0006827414,-1.423241652650181e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DySi2Ag3_gen_1058_relaxed__1_relaxed.cif,-0.22407436,DySi2Ag3_gen_1058_relaxed__1,6.333333333333333,4.74926894959167
CrystalLLM-with-sg,formula_CsPbBr3_gen_1240_relaxed__1_relaxed.cif,0.99846697,-0.0688833203240897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPbBr3_gen_1240_relaxed__1_relaxed.cif,-1.6696136,CsPbBr3_gen_1240_relaxed__1,2.4444444444444446,1.8625616238044678
CrystalLLM-with-sg,formula_Cs2Rb3Pd_gen_9306_relaxed__1_relaxed.cif,0.00032950193,-0.0351661521433738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb3Pd_gen_9306_relaxed__1_relaxed.cif,0.10771927,Cs2Rb3Pd_gen_9306_relaxed__1,1.7142857142857142,1.749635530559413
CrystalLLM-with-sg,formula_Cs3SF_gen_4730_relaxed__1_relaxed.cif,0.9992515,-0.2146789453153665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3SF_gen_4730_relaxed__1_relaxed.cif,-2.3410974,Cs3SF_gen_4730_relaxed__1,3.5833333333333335,1.8008485654145256
CrystalLLM-with-sg,formula_CsRb5Tl4_gen_11345_relaxed__1_relaxed.cif,0.0008257851,-0.0292262188986664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb5Tl4_gen_11345_relaxed__1_relaxed.cif,-0.006099224,CsRb5Tl4_gen_11345_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Er2Si2Ru_gen_7543_relaxed__1_relaxed.cif,-0.00035964698,-1.1220898022966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Si2Ru_gen_7543_relaxed__1_relaxed.cif,-0.8597832,Er2Si2Ru_gen_7543_relaxed__1,5.0,2.0976176963403033
CrystalLLM-with-sg,formula_Er2RhPb_gen_489_relaxed__1_relaxed.cif,0.00034295022,-1.0821100632690466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2RhPb_gen_489_relaxed__1_relaxed.cif,-0.74106014,Er2RhPb_gen_489_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Cs2Zr(IBr2)2_gen_3788_relaxed__1_relaxed.cif,0.013718251,-1.3211577988469554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Zr(IBr2)2_gen_3788_relaxed__1_relaxed.cif,-1.6466135,Cs2Zr(IBr2)2_gen_3788_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_CsTlCuBiCl6_gen_5037_relaxed__1_relaxed.cif,1.0002896,-0.295627992242838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTlCuBiCl6_gen_5037_relaxed__1_relaxed.cif,-1.425541,CsTlCuBiCl6_gen_5037_relaxed__1,2.1,1.6401219466856727
CrystalLLM-with-sg,formula_CuSnS3F5_gen_2436_relaxed__1_relaxed.cif,0.0025360398,-1.338565739987432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuSnS3F5_gen_2436_relaxed__1_relaxed.cif,-1.5183352,CuSnS3F5_gen_2436_relaxed__1,1.3636363636363635,0.4810456929208347
CrystalLLM-with-sg,formula_Cs3Na3CdO3_gen_6645_relaxed__1_relaxed.cif,0.9998474,-2.322490977388393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Na3CdO3_gen_6645_relaxed__1_relaxed.cif,-1.3517673,Cs3Na3CdO3_gen_6645_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Er3Bi2Pb_gen_2187_relaxed__1_relaxed.cif,-0.0010663047,-1.6044914111045625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Bi2Pb_gen_2187_relaxed__1_relaxed.cif,-0.7115693,Er3Bi2Pb_gen_2187_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Dy2Be_gen_11324_relaxed__1_relaxed.cif,-0.0013353787,-1.0681953933489389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Be_gen_11324_relaxed__1_relaxed.cif,0.030086115,Dy2Be_gen_11324_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Cs2TmHgI6_gen_7638_relaxed__1_relaxed.cif,0.9990306,-0.2216607027028843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TmHgI6_gen_7638_relaxed__1_relaxed.cif,-1.5041536,Cs2TmHgI6_gen_7638_relaxed__1,2.5,1.746424919657298
CrystalLLM-with-sg,formula_Cs8AuBr(OF)2_gen_9758_relaxed__1_relaxed.cif,0.99949837,-0.0402090888439007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs8AuBr(OF)2_gen_9758_relaxed__1_relaxed.cif,-1.7239722,Cs8AuBr(OF)2_gen_9758_relaxed__1,2.7222222222222223,1.6601725330537704
CrystalLLM-with-sg,formula_Dy2HoSc_gen_4696_relaxed__1_relaxed.cif,-0.00069189817,-0.5792499291876162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2HoSc_gen_4696_relaxed__1_relaxed.cif,0.07847962,Dy2HoSc_gen_4696_relaxed__1,8.0,1.4142135623730951
CrystalLLM-with-sg,formula_Cu2SeI_gen_7420_relaxed__1_relaxed.cif,-0.00103404,-0.8461562857834989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2SeI_gen_7420_relaxed__1_relaxed.cif,-0.16062029,Cu2SeI_gen_7420_relaxed__1,4.0,1.7320508075688772
CrystalLLM-with-sg,formula_DyTmCu2_gen_3211_relaxed__1_relaxed.cif,-0.00055830553,-3.152714477132534e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTmCu2_gen_3211_relaxed__1_relaxed.cif,-0.24467894,DyTmCu2_gen_3211_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs2TlAg2PbBr9_gen_2643_relaxed__1_relaxed.cif,0.9984478,-0.1443871370333031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TlAg2PbBr9_gen_2643_relaxed__1_relaxed.cif,-1.074994,Cs2TlAg2PbBr9_gen_2643_relaxed__1,2.2857142857142856,1.3324827218698305
CrystalLLM-with-sg,formula_Cu5Pd9Pb2_gen_2349_relaxed__1_relaxed.cif,-0.00034876913,-0.0214323360291539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu5Pd9Pb2_gen_2349_relaxed__1_relaxed.cif,-0.16495264,Cu5Pd9Pb2_gen_2349_relaxed__1,10.88888888888889,1.6629588385661962
CrystalLLM-with-sg,formula_CsRbNbF6_gen_6402_relaxed__1_relaxed.cif,1.0006926,-0.1806667543086556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbNbF6_gen_6402_relaxed__1_relaxed.cif,-3.3357384,CsRbNbF6_gen_6402_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Dy2Tm_gen_5635_relaxed__1_relaxed.cif,-0.0009956248,-0.286267192696886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Tm_gen_5635_relaxed__1_relaxed.cif,0.09835911,Dy2Tm_gen_5635_relaxed__1,7.5,3.2015621187164243
CrystalLLM-with-sg,formula_Dy(Pd4Au5)2_gen_11089_relaxed__1_relaxed.cif,-0.00036595017,-0.0145223233375887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(Pd4Au5)2_gen_11089_relaxed__1_relaxed.cif,-0.43823224,Dy(Pd4Au5)2_gen_11089_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cs5(InBi)3_gen_5794_relaxed__1_relaxed.cif,0.99685943,-0.0136287577970502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5(InBi)3_gen_5794_relaxed__1_relaxed.cif,-0.45110673,Cs5(InBi)3_gen_5794_relaxed__1,3.6363636363636362,1.6109131951517592
CrystalLLM-with-sg,formula_Er2CoRu_gen_8259_relaxed__1_relaxed.cif,-0.0005328059,-3.1667517797286673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2CoRu_gen_8259_relaxed__1_relaxed.cif,-0.31723136,Er2CoRu_gen_8259_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CsLi2Sb_gen_7866_relaxed__1_relaxed.cif,0.9963149,-3.355921796121722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLi2Sb_gen_7866_relaxed__1_relaxed.cif,-0.7171103,CsLi2Sb_gen_7866_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsIn3Ru_gen_940_relaxed__1_relaxed.cif,-0.0021286309,1.041235934712991e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsIn3Ru_gen_940_relaxed__1_relaxed.cif,0.08173165,CsIn3Ru_gen_940_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_CsTi(TlBr4)2_gen_6149_relaxed__1_relaxed.cif,0.99690163,-1.8624002835368272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTi(TlBr4)2_gen_6149_relaxed__1_relaxed.cif,-1.3122463,CsTi(TlBr4)2_gen_6149_relaxed__1,1.4545454545454546,0.8907235428302467
CrystalLLM-with-sg,formula_Cu2Ag(NO4)3_gen_4254_relaxed__1_relaxed.cif,0.0005375035,-0.5293251253576916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Ag(NO4)3_gen_4254_relaxed__1_relaxed.cif,-0.5701071,Cu2Ag(NO4)3_gen_4254_relaxed__1,1.588235294117647,1.0323487514578968
CrystalLLM-with-sg,formula_CsK2AuO2_gen_3992_relaxed__1_relaxed.cif,0.0012523755,-2.696916298546648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK2AuO2_gen_3992_relaxed__1_relaxed.cif,-1.1515666,CsK2AuO2_gen_3992_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_CsVAs2_gen_7737_relaxed__1_relaxed.cif,0.00017932057,-2.255984471127069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsVAs2_gen_7737_relaxed__1_relaxed.cif,-0.5040331,CsVAs2_gen_7737_relaxed__1,4.75,1.7853571071357126
CrystalLLM-with-sg,formula_DyCd5_gen_2535_relaxed__1_relaxed.cif,-0.002358891,-1.253490732125413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCd5_gen_2535_relaxed__1_relaxed.cif,-0.21456279,DyCd5_gen_2535_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Er3BiC_gen_8080_relaxed__1_relaxed.cif,-0.0016679242,-1.0765856068685662e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3BiC_gen_8080_relaxed__1_relaxed.cif,-0.6613672,Er3BiC_gen_8080_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Dy2Er4Mg_gen_8128_relaxed__1_relaxed.cif,-0.00016398355,-0.1431458379538955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Er4Mg_gen_8128_relaxed__1_relaxed.cif,-0.035381094,Dy2Er4Mg_gen_8128_relaxed__1,8.375,0.9921567416492215
CrystalLLM-with-sg,formula_CsCdHg2_gen_9726_relaxed__1_relaxed.cif,-0.0007779971,-0.6102208348947985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCdHg2_gen_9726_relaxed__1_relaxed.cif,-0.08128403,CsCdHg2_gen_9726_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-with-sg,formula_DyAsRh_gen_1173_relaxed__1_relaxed.cif,-0.001970157,-6.998809734745908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAsRh_gen_1173_relaxed__1_relaxed.cif,-1.10913,DyAsRh_gen_1173_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_Dy2Al2In3_gen_5095_relaxed__1_relaxed.cif,0.00052177906,-3.068050067193986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Al2In3_gen_5095_relaxed__1_relaxed.cif,-0.2953425,Dy2Al2In3_gen_5095_relaxed__1,4.4,1.854723699099141
CrystalLLM-with-sg,formula_Cs2RbPbF6_gen_2387_relaxed__1_relaxed.cif,1.0031096,-0.1563809643150592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2RbPbF6_gen_2387_relaxed__1_relaxed.cif,-2.6996644,Cs2RbPbF6_gen_2387_relaxed__1,2.5555555555555554,2.2166597048066667
CrystalLLM-with-sg,formula_Cs4BiSb2_gen_7212_relaxed__1_relaxed.cif,-0.00067636,-0.5663780379675748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4BiSb2_gen_7212_relaxed__1_relaxed.cif,-0.3884099,Cs4BiSb2_gen_7212_relaxed__1,5.142857142857143,3.0904725218262765
CrystalLLM-with-sg,formula_CuAgPd2_gen_11435_relaxed__1_relaxed.cif,-2.8070062e-05,-1.2836097958826804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAgPd2_gen_11435_relaxed__1_relaxed.cif,0.013486311,CuAgPd2_gen_11435_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Dy2YGa_gen_1876_relaxed__1_relaxed.cif,-0.0012822822,1.1697337962799672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2YGa_gen_1876_relaxed__1_relaxed.cif,-0.45110652,Dy2YGa_gen_1876_relaxed__1,4.666666666666667,1.8856180831641267
CrystalLLM-with-sg,formula_Cs2TlRu2O9_gen_3377_relaxed__1_relaxed.cif,-0.0008386895,-2.104377586203783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TlRu2O9_gen_3377_relaxed__1_relaxed.cif,-1.1721647,Cs2TlRu2O9_gen_3377_relaxed__1,2.625,2.2325713874364688
CrystalLLM-with-sg,formula_Cu3Sn_gen_9448_relaxed__1_relaxed.cif,3.730133e-05,2.3004226228932642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu3Sn_gen_9448_relaxed__1_relaxed.cif,0.03323093,Cu3Sn_gen_9448_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsPdBr10_gen_8978_relaxed__1_relaxed.cif,0.9987854,-0.110590167833759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPdBr10_gen_8978_relaxed__1_relaxed.cif,-1.0093728,CsPdBr10_gen_8978_relaxed__1,2.25,1.3919410907075054
CrystalLLM-with-sg,formula_CsNd2Se3_gen_11620_relaxed__1_relaxed.cif,0.9997157,-0.0577797777910996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNd2Se3_gen_11620_relaxed__1_relaxed.cif,-2.0005007,CsNd2Se3_gen_11620_relaxed__1,3.8333333333333335,1.0671873729054746
CrystalLLM-with-sg,formula_Cu11(NiPt)2_gen_351_relaxed__1_relaxed.cif,-0.0010397658,-9.497437772997481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu11(NiPt)2_gen_351_relaxed__1_relaxed.cif,-0.11305724,Cu11(NiPt)2_gen_351_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cu6Ag3PdAu6_gen_4889_relaxed__1_relaxed.cif,-0.0005802177,-5.1979011922541136e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu6Ag3PdAu6_gen_4889_relaxed__1_relaxed.cif,-0.0970496,Cu6Ag3PdAu6_gen_4889_relaxed__1,11.785714285714286,0.410325903324145
CrystalLLM-with-sg,formula_Cs2Na4Sr_gen_11924_relaxed__1_relaxed.cif,-0.0028358512,-1.041919683005156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Na4Sr_gen_11924_relaxed__1_relaxed.cif,-0.044612974,Cs2Na4Sr_gen_11924_relaxed__1,6.666666666666667,0.7453559924999298
CrystalLLM-with-sg,formula_Cs3K(RbNa3)2_gen_1661_relaxed__1_relaxed.cif,0.0031461045,-0.2863364064850794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3K(RbNa3)2_gen_1661_relaxed__1_relaxed.cif,0.021268904,Cs3K(RbNa3)2_gen_1661_relaxed__1,4.625,1.7275343701356567
CrystalLLM-with-sg,formula_CsKAsSe2_gen_3942_relaxed__1_relaxed.cif,0.99938214,-0.0281035723449412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKAsSe2_gen_3942_relaxed__1_relaxed.cif,-0.90385973,CsKAsSe2_gen_3942_relaxed__1,3.2,2.1354156504062622
CrystalLLM-with-sg,formula_Er2Mg4Ag5_gen_3306_relaxed__1_relaxed.cif,-6.452203e-05,-0.4921887643892052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Mg4Ag5_gen_3306_relaxed__1_relaxed.cif,-0.2441505,Er2Mg4Ag5_gen_3306_relaxed__1,8.0,1.0
CrystalLLM-with-sg,formula_Cs2Tl2V2HgO7_gen_8319_relaxed__1_relaxed.cif,0.9979931,-0.9008228251719028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Tl2V2HgO7_gen_8319_relaxed__1_relaxed.cif,-1.3963006,Cs2Tl2V2HgO7_gen_8319_relaxed__1,2.1538461538461537,1.2917581249035897
CrystalLLM-with-sg,formula_DyHoCoSi_gen_6866_relaxed__1_relaxed.cif,0.00018376485,-1.710211618594323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHoCoSi_gen_6866_relaxed__1_relaxed.cif,-0.58380187,DyHoCoSi_gen_6866_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_CsHgPt_gen_4690_relaxed__1_relaxed.cif,-0.0021051615,-2.70190654593703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHgPt_gen_4690_relaxed__1_relaxed.cif,0.5267447,CsHgPt_gen_4690_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Dy7Ho4Sc_gen_9902_relaxed__1_relaxed.cif,-0.00055826455,-0.4215063350247502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy7Ho4Sc_gen_9902_relaxed__1_relaxed.cif,0.020788565,Dy7Ho4Sc_gen_9902_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CsPb2SF2_gen_6904_relaxed__1_relaxed.cif,0.9976027,-3.587990008680123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPb2SF2_gen_6904_relaxed__1_relaxed.cif,-1.5143285,CsPb2SF2_gen_6904_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_DyTm2Ir9_gen_7018_relaxed__1_relaxed.cif,-0.0006102398,-2.957761657139109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyTm2Ir9_gen_7018_relaxed__1_relaxed.cif,-0.19271724,DyTm2Ir9_gen_7018_relaxed__1,4.5,0.8660254037844386
CrystalLLM-with-sg,formula_Cs5RbFe2F10_gen_2493_relaxed__1_relaxed.cif,0.99868524,-6.343521809469398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5RbFe2F10_gen_2493_relaxed__1_relaxed.cif,0.29509225,Cs5RbFe2F10_gen_2493_relaxed__1,2.4,2.8000000000000003
CrystalLLM-with-sg,formula_CsLi2Bi2Br7_gen_8731_relaxed__1_relaxed.cif,0.9977789,-0.0816558834836659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLi2Bi2Br7_gen_8731_relaxed__1_relaxed.cif,-1.5023432,CsLi2Bi2Br7_gen_8731_relaxed__1,2.8,1.4696938456699067
CrystalLLM-with-sg,formula_Cu3Ni5_gen_8519_relaxed__1_relaxed.cif,-1.2628734e-05,-3.827915760633114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu3Ni5_gen_8519_relaxed__1_relaxed.cif,0.33632654,Cu3Ni5_gen_8519_relaxed__1,8.571428571428571,1.3997084244475304
CrystalLLM-with-sg,formula_CsRb2CrF8_gen_7_relaxed__1_relaxed.cif,0.9986876,-0.4197909475735819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb2CrF8_gen_7_relaxed__1_relaxed.cif,-2.838591,CsRb2CrF8_gen_7_relaxed__1,3.0,2.886751345948129
CrystalLLM-with-sg,formula_Cs3RbTl2Cl9_gen_10466_relaxed__1_relaxed.cif,0.9982395,-1.0286726670988049e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3RbTl2Cl9_gen_10466_relaxed__1_relaxed.cif,-1.7101685,Cs3RbTl2Cl9_gen_10466_relaxed__1,4.285714285714286,4.349524956468094
CrystalLLM-with-sg,formula_CsGaI2_gen_5113_relaxed__1_relaxed.cif,0.99521005,-1.08481508167706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsGaI2_gen_5113_relaxed__1_relaxed.cif,-1.1020538,CsGaI2_gen_5113_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Dy7Ho7Cd2_gen_11846_relaxed__1_relaxed.cif,-0.0006823875,-0.0094391164409608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy7Ho7Cd2_gen_11846_relaxed__1_relaxed.cif,0.056994528,Dy7Ho7Cd2_gen_11846_relaxed__1,7.0,3.4641016151377544
CrystalLLM-with-sg,formula_DyScZn2_gen_10940_relaxed__1_relaxed.cif,-0.00215742,-9.225703846481477e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyScZn2_gen_10940_relaxed__1_relaxed.cif,-0.3573956,DyScZn2_gen_10940_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_CsDySnCl6_gen_2991_relaxed__1_relaxed.cif,1.0023321,-0.5340535286538104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsDySnCl6_gen_2991_relaxed__1_relaxed.cif,-2.20651,CsDySnCl6_gen_2991_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_DyCu2B2C_gen_10113_relaxed__1_relaxed.cif,-0.0009008087,-2.780292076686574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCu2B2C_gen_10113_relaxed__1_relaxed.cif,-0.023265913,DyCu2B2C_gen_10113_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Dy2HgRh_gen_6181_relaxed__1_relaxed.cif,-0.0012469217,-1.0718022678268282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2HgRh_gen_6181_relaxed__1_relaxed.cif,-0.50108594,Dy2HgRh_gen_6181_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs2SnCl4_gen_7134_relaxed__1_relaxed.cif,0.996696,-0.3072364000535618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SnCl4_gen_7134_relaxed__1_relaxed.cif,-1.432588,Cs2SnCl4_gen_7134_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_DyScGaSi_gen_5194_relaxed__1_relaxed.cif,-0.001094453,-2.579005097404406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyScGaSi_gen_5194_relaxed__1_relaxed.cif,-0.32367325,DyScGaSi_gen_5194_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_CsIrRhO6_gen_1118_relaxed__1_relaxed.cif,-0.0057412535,-0.0086602985628948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsIrRhO6_gen_1118_relaxed__1_relaxed.cif,-1.286386,CsIrRhO6_gen_1118_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Er2Ge3HRu2_gen_10547_relaxed__1_relaxed.cif,-0.00041582063,-1.5133371034055665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Ge3HRu2_gen_10547_relaxed__1_relaxed.cif,-0.7031734,Er2Ge3HRu2_gen_10547_relaxed__1,3.625,1.79843682124227
CrystalLLM-with-sg,formula_Cu2Pd8Se3_gen_1272_relaxed__1_relaxed.cif,-0.00030695274,-0.1254149609057348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Pd8Se3_gen_1272_relaxed__1_relaxed.cif,-0.4026497,Cu2Pd8Se3_gen_1272_relaxed__1,4.071428571428571,0.8835226340609275
CrystalLLM-with-sg,formula_Cs2TbPr2InO6_gen_8244_relaxed__1_relaxed.cif,1.0001123,-0.4291070449702711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2TbPr2InO6_gen_8244_relaxed__1_relaxed.cif,-2.757512,Cs2TbPr2InO6_gen_8244_relaxed__1,2.642857142857143,1.4445534582969062
CrystalLLM-with-sg,formula_CuBr2_gen_11740_relaxed__1_relaxed.cif,0.006838072,-0.3145005531381543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuBr2_gen_11740_relaxed__1_relaxed.cif,-0.3584039,CuBr2_gen_11740_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Cs2Rb3AuCl6_gen_2003_relaxed__1_relaxed.cif,0.99873877,-0.7208873565585253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2Rb3AuCl6_gen_2003_relaxed__1_relaxed.cif,-1.736385,Cs2Rb3AuCl6_gen_2003_relaxed__1,2.8333333333333335,1.7716909687891083
CrystalLLM-with-sg,formula_Dy4Tl2O_gen_2742_relaxed__1_relaxed.cif,0.00035325065,-1.2400397364509543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy4Tl2O_gen_2742_relaxed__1_relaxed.cif,-2.7274368,Dy4Tl2O_gen_2742_relaxed__1,3.5,0.6708203932499369
CrystalLLM-with-sg,formula_CsTlAu2Br_gen_3700_relaxed__1_relaxed.cif,-0.0018822439,-0.053144400005374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTlAu2Br_gen_3700_relaxed__1_relaxed.cif,-0.7283553,CsTlAu2Br_gen_3700_relaxed__1,3.9,1.57797338380595
CrystalLLM-with-sg,formula_Cs3InF6_gen_551_relaxed__1_relaxed.cif,1.0003989,-1.461373926957613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3InF6_gen_551_relaxed__1_relaxed.cif,-2.9400208,Cs3InF6_gen_551_relaxed__1,2.8,2.2715633383201097
CrystalLLM-with-sg,formula_DyLuW4_gen_9762_relaxed__1_relaxed.cif,-0.0009069964,-1.4175229009997776e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyLuW4_gen_9762_relaxed__1_relaxed.cif,0.53735304,DyLuW4_gen_9762_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CuSnPt4_gen_9248_relaxed__1_relaxed.cif,-2.7164817e-05,-0.9000481512749229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuSnPt4_gen_9248_relaxed__1_relaxed.cif,-0.29610714,CuSnPt4_gen_9248_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Er2Cd2In_gen_5267_relaxed__1_relaxed.cif,-0.001294829,-0.8895174832665921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Cd2In_gen_5267_relaxed__1_relaxed.cif,-0.3473032,Er2Cd2In_gen_5267_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_CsTaSe4_gen_4886_relaxed__1_relaxed.cif,0.99886596,-1.1072346864163616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTaSe4_gen_4886_relaxed__1_relaxed.cif,-1.1453842,CsTaSe4_gen_4886_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_DyZnSi_gen_5312_relaxed__1_relaxed.cif,-0.001079876,-1.1329106112888578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyZnSi_gen_5312_relaxed__1_relaxed.cif,-0.49735385,DyZnSi_gen_5312_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CsBa2(Fe2As)3_gen_6726_relaxed__1_relaxed.cif,-0.0001626052,-0.3493288595463296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBa2(Fe2As)3_gen_6726_relaxed__1_relaxed.cif,-0.59380555,CsBa2(Fe2As)3_gen_6726_relaxed__1,3.625,2.6427968139832467
CrystalLLM-with-sg,formula_Er3Ga_gen_10168_relaxed__1_relaxed.cif,-0.0014903024,-1.7714825131549932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Ga_gen_10168_relaxed__1_relaxed.cif,-0.3695913,Er3Ga_gen_10168_relaxed__1,4.0,1.5275252316519468
CrystalLLM-with-sg,formula_Cs8K2AuO_gen_3555_relaxed__1_relaxed.cif,0.99894416,-0.0476753514609072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs8K2AuO_gen_3555_relaxed__1_relaxed.cif,-1.2326355,Cs8K2AuO_gen_3555_relaxed__1,2.526315789473684,1.6341236522378975
CrystalLLM-with-sg,formula_Dy(Ga2Ag)2_gen_7361_relaxed__1_relaxed.cif,-0.0008825101,-0.3480357248331401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(Ga2Ag)2_gen_7361_relaxed__1_relaxed.cif,-0.41759217,Dy(Ga2Ag)2_gen_7361_relaxed__1,6.4,0.48989794855663554
CrystalLLM-with-sg,formula_CuNiBr8_gen_6931_relaxed__1_relaxed.cif,-0.0021547265,-0.2480918676020509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuNiBr8_gen_6931_relaxed__1_relaxed.cif,-0.6513284,CuNiBr8_gen_6931_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Cs2LaDySe4_gen_3137_relaxed__1_relaxed.cif,0.9982294,-1.909725655345844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2LaDySe4_gen_3137_relaxed__1_relaxed.cif,-1.8625239,Cs2LaDySe4_gen_3137_relaxed__1,2.75,1.5612494995995996
CrystalLLM-with-sg,formula_Cs4K2BiSb_gen_2004_relaxed__1_relaxed.cif,0.9997252,-0.017768993477789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4K2BiSb_gen_2004_relaxed__1_relaxed.cif,-0.44669914,Cs4K2BiSb_gen_2004_relaxed__1,3.3636363636363638,1.4937887931959075
CrystalLLM-with-sg,formula_Er3(Al2Ni)2_gen_7097_relaxed__1_relaxed.cif,-0.0005889833,-0.0707329828573227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3(Al2Ni)2_gen_7097_relaxed__1_relaxed.cif,-0.54372877,Er3(Al2Ni)2_gen_7097_relaxed__1,3.4,1.8547236990991405
CrystalLLM-with-sg,formula_DyCdAu_gen_1768_relaxed__1_relaxed.cif,-0.00046544895,5.026424246227401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCdAu_gen_1768_relaxed__1_relaxed.cif,-0.65718067,DyCdAu_gen_1768_relaxed__1,6.0,0.816496580927726
CrystalLLM-with-sg,formula_Cs2K_gen_7044_relaxed__1_relaxed.cif,-0.00091097504,-0.0896472679756603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2K_gen_7044_relaxed__1_relaxed.cif,-0.2656135,Cs2K_gen_7044_relaxed__1,3.1666666666666665,0.6871842709362768
CrystalLLM-with-sg,formula_Er2Mg3Au2_gen_5359_relaxed__1_relaxed.cif,-0.001113642,-2.0076066187192527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Mg3Au2_gen_5359_relaxed__1_relaxed.cif,-0.20021728,Er2Mg3Au2_gen_5359_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Er2Ga7Pd_gen_7818_relaxed__1_relaxed.cif,-0.0006270483,-1.4645771483198782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Ga7Pd_gen_7818_relaxed__1_relaxed.cif,-0.58382285,Er2Ga7Pd_gen_7818_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_DySi_gen_3097_relaxed__1_relaxed.cif,-0.0003827028,-4.868236329703699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DySi_gen_3097_relaxed__1_relaxed.cif,-0.68441236,DySi_gen_3097_relaxed__1,5.0,2.23606797749979
CrystalLLM-with-sg,formula_CsNdSnS4_gen_11043_relaxed__1_relaxed.cif,0.99999833,-1.6181685731491386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNdSnS4_gen_11043_relaxed__1_relaxed.cif,-1.4405327,CsNdSnS4_gen_11043_relaxed__1,3.2857142857142856,1.979486637221574
CrystalLLM-with-sg,formula_Dy3HgAu2_gen_4692_relaxed__1_relaxed.cif,-0.0007208437,-0.6824877762690326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3HgAu2_gen_4692_relaxed__1_relaxed.cif,-0.6055219,Dy3HgAu2_gen_4692_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_CsNaAuIBr6_gen_7901_relaxed__1_relaxed.cif,0.9981394,-0.3474374997787089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNaAuIBr6_gen_7901_relaxed__1_relaxed.cif,-0.9275589,CsNaAuIBr6_gen_7901_relaxed__1,2.125,0.9270248108869579
CrystalLLM-with-sg,formula_Cs8H(AuBr)3_gen_8296_relaxed__1_relaxed.cif,1.0032825,-7.1702399308000295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs8H(AuBr)3_gen_8296_relaxed__1_relaxed.cif,-1.0331239,Cs8H(AuBr)3_gen_8296_relaxed__1,3.3333333333333335,2.656229575084871
CrystalLLM-with-sg,formula_DyCoSi2Ni_gen_10424_relaxed__1_relaxed.cif,-0.00050043315,-1.7790066190213338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyCoSi2Ni_gen_10424_relaxed__1_relaxed.cif,-0.45203087,DyCoSi2Ni_gen_10424_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Cs3Y2ScS6_gen_6766_relaxed__1_relaxed.cif,1.0008187,-8.581234364089157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Y2ScS6_gen_6766_relaxed__1_relaxed.cif,-1.3356903,Cs3Y2ScS6_gen_6766_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_DyAl(InAu2)2_gen_7413_relaxed__1_relaxed.cif,0.00056260824,-1.8430786365376004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyAl(InAu2)2_gen_7413_relaxed__1_relaxed.cif,-0.3349101,DyAl(InAu2)2_gen_7413_relaxed__1,3.0,2.345207879911715
CrystalLLM-with-sg,formula_Dy2MgHg2_gen_1718_relaxed__1_relaxed.cif,-0.00029718503,-1.840648734781635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2MgHg2_gen_1718_relaxed__1_relaxed.cif,-0.26999372,Dy2MgHg2_gen_1718_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Er2Si2Ru2C_gen_1202_relaxed__1_relaxed.cif,0.0030527562,-9.141853793068648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Si2Ru2C_gen_1202_relaxed__1_relaxed.cif,-0.18383354,Er2Si2Ru2C_gen_1202_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_DyMg2Sc_gen_2985_relaxed__1_relaxed.cif,-0.00034448504,-0.0482183753518137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyMg2Sc_gen_2985_relaxed__1_relaxed.cif,-0.016212136,DyMg2Sc_gen_2985_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Dy2Si3Pt7_gen_10813_relaxed__1_relaxed.cif,8.47131e-05,-1.4643584843704411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Si3Pt7_gen_10813_relaxed__1_relaxed.cif,-0.8907614,Dy2Si3Pt7_gen_10813_relaxed__1,4.142857142857143,1.456862718169367
CrystalLLM-with-sg,formula_CsHgSb_gen_648_relaxed__1_relaxed.cif,1.0051613,-4.244004366626218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHgSb_gen_648_relaxed__1_relaxed.cif,-0.05319558,CsHgSb_gen_648_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Dy3InO_gen_1079_relaxed__1_relaxed.cif,-0.00035911053,-6.698767485926242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3InO_gen_1079_relaxed__1_relaxed.cif,-1.5416638,Dy3InO_gen_1079_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Dy5Au2_gen_3625_relaxed__1_relaxed.cif,-4.3142587e-05,-1.0393449410736786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5Au2_gen_3625_relaxed__1_relaxed.cif,-0.41489333,Dy5Au2_gen_3625_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_Cs2SeIBr6_gen_11452_relaxed__1_relaxed.cif,0.99547315,-1.2875489034146546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2SeIBr6_gen_11452_relaxed__1_relaxed.cif,-0.99212766,Cs2SeIBr6_gen_11452_relaxed__1,1.6,0.9165151389911681
CrystalLLM-with-sg,formula_Dy2Mg2Cu5_gen_3277_relaxed__1_relaxed.cif,-0.0005223118,-0.0556415746228905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Mg2Cu5_gen_3277_relaxed__1_relaxed.cif,-0.2440272,Dy2Mg2Cu5_gen_3277_relaxed__1,4.714285714285714,2.1189138534559038
CrystalLLM-with-sg,formula_CsK2Au_gen_8064_relaxed__1_relaxed.cif,-0.001848422,-1.0639114393994496e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsK2Au_gen_8064_relaxed__1_relaxed.cif,-0.2566061,CsK2Au_gen_8064_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CsKGe2(BiS4)2_gen_4199_relaxed__1_relaxed.cif,1.0002018,-0.1711485516334411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKGe2(BiS4)2_gen_4199_relaxed__1_relaxed.cif,-0.7522273,CsKGe2(BiS4)2_gen_4199_relaxed__1,2.25,1.25
CrystalLLM-with-sg,formula_Dy2Al_gen_2062_relaxed__1_relaxed.cif,-0.00077423826,-1.5318205478802367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2Al_gen_2062_relaxed__1_relaxed.cif,-0.2068112,Dy2Al_gen_2062_relaxed__1,5.111111111111111,2.078698548207745
CrystalLLM-with-sg,formula_CsTlCd2Hg_gen_1774_relaxed__1_relaxed.cif,-0.0018277019,-0.1852793496475193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTlCd2Hg_gen_1774_relaxed__1_relaxed.cif,-0.169729,CsTlCd2Hg_gen_1774_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Cs5Tm2Pb4S9_gen_7477_relaxed__1_relaxed.cif,0.99915874,-0.0159564713688151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5Tm2Pb4S9_gen_7477_relaxed__1_relaxed.cif,-1.3123248,Cs5Tm2Pb4S9_gen_7477_relaxed__1,2.9375,1.197327753791751
CrystalLLM-with-sg,formula_Er2CdIr2_gen_5963_relaxed__1_relaxed.cif,-0.00080789626,-8.6602151302648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2CdIr2_gen_5963_relaxed__1_relaxed.cif,-0.70083475,Er2CdIr2_gen_5963_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_DyHo3Er3Se8_gen_8823_relaxed__1_relaxed.cif,0.9969882,-9.400450161030296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHo3Er3Se8_gen_8823_relaxed__1_relaxed.cif,-1.5389198,DyHo3Er3Se8_gen_8823_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Er3(GeRh)4_gen_2981_relaxed__1_relaxed.cif,0.00016798079,-9.77876589462332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3(GeRh)4_gen_2981_relaxed__1_relaxed.cif,-0.9701351,Er3(GeRh)4_gen_2981_relaxed__1,5.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_Dy8FeRu2_gen_10422_relaxed__1_relaxed.cif,-0.00085546076,-2.3079582284959645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8FeRu2_gen_10422_relaxed__1_relaxed.cif,-0.1378831,Dy8FeRu2_gen_10422_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Cs4SeS_gen_7364_relaxed__1_relaxed.cif,0.99805117,-0.0322559880180777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4SeS_gen_7364_relaxed__1_relaxed.cif,-1.1506163,Cs4SeS_gen_7364_relaxed__1,4.0,1.7320508075688772
CrystalLLM-with-sg,formula_Dy5HoBi6_gen_9109_relaxed__1_relaxed.cif,-0.0016977489,-1.852222189728464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5HoBi6_gen_9109_relaxed__1_relaxed.cif,-0.6673868,Dy5HoBi6_gen_9109_relaxed__1,5.5,1.118033988749895
CrystalLLM-with-sg,formula_DyY2(ErSe2)3_gen_8219_relaxed__1_relaxed.cif,0.980703,-1.1532232617356808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyY2(ErSe2)3_gen_8219_relaxed__1_relaxed.cif,-1.6557021,DyY2(ErSe2)3_gen_8219_relaxed__1,2.857142857142857,0.8329931278350429
CrystalLLM-with-sg,formula_Er2Al2SnRh5_gen_6111_relaxed__1_relaxed.cif,0.0005933568,-1.6099998607951602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Al2SnRh5_gen_6111_relaxed__1_relaxed.cif,-0.6477796,Er2Al2SnRh5_gen_6111_relaxed__1,3.857142857142857,2.7217941261796645
CrystalLLM-with-sg,formula_Cu2Rh_gen_10613_relaxed__1_relaxed.cif,0.0008674897,-4.8684814347544086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Rh_gen_10613_relaxed__1_relaxed.cif,0.008417204,Cu2Rh_gen_10613_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CuAgOF2_gen_6225_relaxed__1_relaxed.cif,-0.0014175698,-0.8374609431742546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuAgOF2_gen_6225_relaxed__1_relaxed.cif,-1.2143607,CuAgOF2_gen_6225_relaxed__1,2.6,1.6248076809271923
CrystalLLM-with-sg,formula_CsAgBr3_gen_7000_relaxed__1_relaxed.cif,0.9968983,-0.4168050679721613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAgBr3_gen_7000_relaxed__1_relaxed.cif,-0.8581778,CsAgBr3_gen_7000_relaxed__1,3.4285714285714284,2.321153829895989
CrystalLLM-with-sg,formula_Dy5Al5Pd_gen_3927_relaxed__1_relaxed.cif,0.00012201816,-1.6149669341439623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy5Al5Pd_gen_3927_relaxed__1_relaxed.cif,-0.6027916,Dy5Al5Pd_gen_3927_relaxed__1,4.75,1.713913650100261
CrystalLLM-with-sg,formula_CsYPdO3_gen_584_relaxed__1_relaxed.cif,0.0022365302,-5.6566579238328165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsYPdO3_gen_584_relaxed__1_relaxed.cif,-1.8233234,CsYPdO3_gen_584_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Cs3CoO3_gen_3679_relaxed__1_relaxed.cif,0.9994147,9.904691658570368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3CoO3_gen_3679_relaxed__1_relaxed.cif,-1.3915279,Cs3CoO3_gen_3679_relaxed__1,2.5714285714285716,1.3997084244475304
CrystalLLM-with-sg,formula_DyHgPd2_gen_398_relaxed__1_relaxed.cif,-0.00069865584,-1.4529184726712836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHgPd2_gen_398_relaxed__1_relaxed.cif,-0.6146747,DyHgPd2_gen_398_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_CsCl5_gen_5379_relaxed__1_relaxed.cif,1.002226,-1.1095038362531036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCl5_gen_5379_relaxed__1_relaxed.cif,-1.4356675,CsCl5_gen_5379_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Cs8AgBi2_gen_9236_relaxed__1_relaxed.cif,-0.00018835068,-0.0957407739436234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs8AgBi2_gen_9236_relaxed__1_relaxed.cif,-0.24899526,Cs8AgBi2_gen_9236_relaxed__1,4.0,1.8257418583505538
CrystalLLM-with-sg,formula_DyGa2Cu_gen_4857_relaxed__1_relaxed.cif,-0.0011174716,-1.4744641112207193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyGa2Cu_gen_4857_relaxed__1_relaxed.cif,-0.26971942,DyGa2Cu_gen_4857_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Dy3Ti3SiNi2_gen_9495_relaxed__1_relaxed.cif,-0.0015620962,-0.8684178240923944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Ti3SiNi2_gen_9495_relaxed__1_relaxed.cif,-0.36563617,Dy3Ti3SiNi2_gen_9495_relaxed__1,5.25,3.6996621467371855
CrystalLLM-with-sg,formula_CsKAgHgF5_gen_8470_relaxed__1_relaxed.cif,0.9979296,-0.6090906003472331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKAgHgF5_gen_8470_relaxed__1_relaxed.cif,-2.1739416,CsKAgHgF5_gen_8470_relaxed__1,2.5789473684210527,1.5998614898495436
CrystalLLM-with-sg,formula_Cs3Cu2Br7_gen_11265_relaxed__1_relaxed.cif,1.0006329,-0.3414147811972532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Cu2Br7_gen_11265_relaxed__1_relaxed.cif,-1.4152204,Cs3Cu2Br7_gen_11265_relaxed__1,2.0,1.1547005383792515
CrystalLLM-with-sg,formula_Cu7Pd11_gen_6936_relaxed__1_relaxed.cif,-0.0007573478,-1.4208781791915737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu7Pd11_gen_6936_relaxed__1_relaxed.cif,-0.18424417,Cu7Pd11_gen_6936_relaxed__1,8.9375,4.351274956837363
CrystalLLM-with-sg,formula_Cs6Rb2O_gen_4510_relaxed__1_relaxed.cif,-5.890429e-05,-2.815073625931993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs6Rb2O_gen_4510_relaxed__1_relaxed.cif,-0.17068093,Cs6Rb2O_gen_4510_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_CsNaAsCl6_gen_237_relaxed__1_relaxed.cif,1.0009078,-1.5393520800002831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNaAsCl6_gen_237_relaxed__1_relaxed.cif,-1.6164724,CsNaAsCl6_gen_237_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_CsTb(MgI4)2_gen_6691_relaxed__1_relaxed.cif,0.9989109,-0.1763374424894387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTb(MgI4)2_gen_6691_relaxed__1_relaxed.cif,-1.4497961,CsTb(MgI4)2_gen_6691_relaxed__1,2.0,1.1547005383792515
CrystalLLM-with-sg,formula_DyNi2Ag_gen_928_relaxed__1_relaxed.cif,0.0005133599,-3.0645921772935654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyNi2Ag_gen_928_relaxed__1_relaxed.cif,0.035793096,DyNi2Ag_gen_928_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_CsNaTm2Cl8_gen_5453_relaxed__1_relaxed.cif,-0.0010934696,-0.0583310609407491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsNaTm2Cl8_gen_5453_relaxed__1_relaxed.cif,-1.9506437,CsNaTm2Cl8_gen_5453_relaxed__1,3.25,1.6393596310755
CrystalLLM-with-sg,formula_Dy2HoIn_gen_2146_relaxed__1_relaxed.cif,-0.0006353408,-6.076204116805171e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2HoIn_gen_2146_relaxed__1_relaxed.cif,-0.2433807,Dy2HoIn_gen_2146_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Cu2(HgBr)3_gen_11564_relaxed__1_relaxed.cif,0.9993243,-0.042633966187676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2(HgBr)3_gen_11564_relaxed__1_relaxed.cif,-0.3512669,Cu2(HgBr)3_gen_11564_relaxed__1,1.625,0.4841229182759271
CrystalLLM-with-sg,formula_DySi2NiRh_gen_4888_relaxed__1_relaxed.cif,-0.00014020503,-5.6692003718273805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DySi2NiRh_gen_4888_relaxed__1_relaxed.cif,-0.7182126,DySi2NiRh_gen_4888_relaxed__1,3.5714285714285716,1.049781318335648
CrystalLLM-with-sg,formula_Er3Te4_gen_1149_relaxed__1_relaxed.cif,1.0007505,-0.4635194144926763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Te4_gen_1149_relaxed__1_relaxed.cif,-1.3512832,Er3Te4_gen_1149_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_Dy(SbRh2)2_gen_11531_relaxed__1_relaxed.cif,-0.0002476871,-4.9336703896545254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy(SbRh2)2_gen_11531_relaxed__1_relaxed.cif,-0.84718335,Dy(SbRh2)2_gen_11531_relaxed__1,5.4,1.3564659966250536
CrystalLLM-with-sg,formula_CsHgAuCl2_gen_2303_relaxed__1_relaxed.cif,-0.00044674054,-2.9285033853517977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHgAuCl2_gen_2303_relaxed__1_relaxed.cif,-1.2118194,CsHgAuCl2_gen_2303_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Er2Se2O_gen_11312_relaxed__1_relaxed.cif,-0.00011752918,-2.3789550954981125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2Se2O_gen_11312_relaxed__1_relaxed.cif,-1.8704423,Er2Se2O_gen_11312_relaxed__1,1.6,1.2
CrystalLLM-with-sg,formula_Cu2(BiPd)3_gen_10534_relaxed__1_relaxed.cif,-0.0010338053,-2.3567468018306963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2(BiPd)3_gen_10534_relaxed__1_relaxed.cif,-0.024873152,Cu2(BiPd)3_gen_10534_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CsAuI2_gen_6054_relaxed__1_relaxed.cif,0.9904798,-0.552241994620766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsAuI2_gen_6054_relaxed__1_relaxed.cif,-0.6402764,CsAuI2_gen_6054_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_CuNiPt2_gen_4550_relaxed__1_relaxed.cif,-0.0011825338,-2.737010358635964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuNiPt2_gen_4550_relaxed__1_relaxed.cif,0.03020148,CuNiPt2_gen_4550_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_CsHo(MgSn)2_gen_6887_relaxed__1_relaxed.cif,0.00020104274,-5.4857745053604985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsHo(MgSn)2_gen_6887_relaxed__1_relaxed.cif,-0.41560677,CsHo(MgSn)2_gen_6887_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Dy3ZnGa7_gen_5197_relaxed__1_relaxed.cif,-0.00082222,-0.064051527346312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3ZnGa7_gen_5197_relaxed__1_relaxed.cif,-0.51254106,Dy3ZnGa7_gen_5197_relaxed__1,4.285714285714286,1.665986255670086
CrystalLLM-with-sg,formula_DyEr4Tl5_gen_1710_relaxed__1_relaxed.cif,-0.00035508722,-6.773925496810658e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyEr4Tl5_gen_1710_relaxed__1_relaxed.cif,-0.33865643,DyEr4Tl5_gen_1710_relaxed__1,6.857142857142857,2.2314999074019015
CrystalLLM-with-sg,formula_Dy3Ho5Mg_gen_7619_relaxed__1_relaxed.cif,-0.00088826567,-0.0598707606528978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Ho5Mg_gen_7619_relaxed__1_relaxed.cif,0.017518714,Dy3Ho5Mg_gen_7619_relaxed__1,8.88888888888889,1.5947444549341472
CrystalLLM-with-sg,formula_CsTl2HgCl6_gen_6737_relaxed__1_relaxed.cif,1.0014029,-0.2221665731680858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsTl2HgCl6_gen_6737_relaxed__1_relaxed.cif,-1.3809485,CsTl2HgCl6_gen_6737_relaxed__1,2.111111111111111,1.3698697784375502
CrystalLLM-with-sg,formula_Er2HfMnO6_gen_5160_relaxed__1_relaxed.cif,1.0003816,-1.75239096797897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2HfMnO6_gen_5160_relaxed__1_relaxed.cif,-2.922095,Er2HfMnO6_gen_5160_relaxed__1,2.8333333333333335,0.6871842709362768
CrystalLLM-with-sg,formula_DyScTl2_gen_11198_relaxed__1_relaxed.cif,-0.0005534589,-1.034932013225973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyScTl2_gen_11198_relaxed__1_relaxed.cif,-0.24469197,DyScTl2_gen_11198_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Er(SnSe3)2_gen_10039_relaxed__1_relaxed.cif,0.99904966,-1.0012680494990762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er(SnSe3)2_gen_10039_relaxed__1_relaxed.cif,-1.3209928,Er(SnSe3)2_gen_10039_relaxed__1,4.0,0.8944271909999159
CrystalLLM-with-sg,formula_Cs3ErI6_gen_4761_relaxed__1_relaxed.cif,-0.0014753565,-0.955230432115413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3ErI6_gen_4761_relaxed__1_relaxed.cif,-1.7070329,Cs3ErI6_gen_4761_relaxed__1,2.933333333333333,1.0624918300339485
CrystalLLM-with-sg,formula_CuNi_gen_11647_relaxed__1_relaxed.cif,0.00051819906,-2.05932702265006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuNi_gen_11647_relaxed__1_relaxed.cif,0.030786648,CuNi_gen_11647_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Dy2ErGe2Rh5_gen_5399_relaxed__1_relaxed.cif,0.00021751598,-2.600881318798141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2ErGe2Rh5_gen_5399_relaxed__1_relaxed.cif,-0.66081095,Dy2ErGe2Rh5_gen_5399_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_Cs3RbNa_gen_9434_relaxed__1_relaxed.cif,0.010072779,-0.1449809102236213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3RbNa_gen_9434_relaxed__1_relaxed.cif,0.03189355,Cs3RbNa_gen_9434_relaxed__1,3.2,1.7204650534085253
CrystalLLM-with-sg,formula_Cu(HRh)2_gen_11410_relaxed__1_relaxed.cif,-0.002373632,-4.061585062691834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu(HRh)2_gen_11410_relaxed__1_relaxed.cif,0.6869478,Cu(HRh)2_gen_11410_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs3(TeH)2_gen_1706_relaxed__1_relaxed.cif,0.99959624,-32.60129038474835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3(TeH)2_gen_1706_relaxed__1_relaxed.cif,-0.38148713,Cs3(TeH)2_gen_1706_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_DyHo2(TmBi2)3_gen_636_relaxed__1_relaxed.cif,-0.00035505742,-7.632690970423737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHo2(TmBi2)3_gen_636_relaxed__1_relaxed.cif,-0.6304357,DyHo2(TmBi2)3_gen_636_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_Dy2TmScAs4_gen_11719_relaxed__1_relaxed.cif,-0.0012760386,-1.0528853745235777e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2TmScAs4_gen_11719_relaxed__1_relaxed.cif,-1.3911262,Dy2TmScAs4_gen_11719_relaxed__1,5.25,1.299038105676658
CrystalLLM-with-sg,formula_DyHPd3_gen_560_relaxed__1_relaxed.cif,-0.0010988936,-1.1897529540539249e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyHPd3_gen_560_relaxed__1_relaxed.cif,-0.72751665,DyHPd3_gen_560_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Dy8CoPd2_gen_2203_relaxed__1_relaxed.cif,-0.0007330142,-0.2206680135651748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy8CoPd2_gen_2203_relaxed__1_relaxed.cif,-0.30832493,Dy8CoPd2_gen_2203_relaxed__1,5.636363636363637,3.723945299684372
CrystalLLM-with-sg,formula_Er3Ga9Cu2_gen_1296_relaxed__1_relaxed.cif,-0.0009695664,-0.0170874011301139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Ga9Cu2_gen_1296_relaxed__1_relaxed.cif,-0.53210306,Er3Ga9Cu2_gen_1296_relaxed__1,5.625,2.9973947020704497
CrystalLLM-with-sg,formula_Cs2KSbBr6_gen_3584_relaxed__1_relaxed.cif,0.99958944,-0.1708637245272964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs2KSbBr6_gen_3584_relaxed__1_relaxed.cif,-1.1686407,Cs2KSbBr6_gen_3584_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Cs5Au2_gen_3629_relaxed__1_relaxed.cif,0.001315508,-0.2493328252125289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5Au2_gen_3629_relaxed__1_relaxed.cif,-0.3028115,Cs5Au2_gen_3629_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_CuPd_gen_9449_relaxed__1_relaxed.cif,-0.00051238015,-5.2267262319318926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPd_gen_9449_relaxed__1_relaxed.cif,-0.10401263,CuPd_gen_9449_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_DyZnNiGe2_gen_11683_relaxed__1_relaxed.cif,-0.006975841,-3.039418800683176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyZnNiGe2_gen_11683_relaxed__1_relaxed.cif,0.038009763,DyZnNiGe2_gen_11683_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Cs5BiO4_gen_2306_relaxed__1_relaxed.cif,0.9994782,-0.1039740057045326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5BiO4_gen_2306_relaxed__1_relaxed.cif,-1.573957,Cs5BiO4_gen_2306_relaxed__1,2.076923076923077,1.0714144828603167
CrystalLLM-with-sg,formula_Dy3Si3B3Ru11_gen_4217_relaxed__1_relaxed.cif,-0.0007616021,-0.032917358602142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Si3B3Ru11_gen_4217_relaxed__1_relaxed.cif,-0.7399045,Dy3Si3B3Ru11_gen_4217_relaxed__1,4.461538461538462,1.6462257353102074
CrystalLLM-with-sg,formula_Dy3Y5Hf2_gen_7596_relaxed__1_relaxed.cif,-0.0006987788,-0.02746597086763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Y5Hf2_gen_7596_relaxed__1_relaxed.cif,-0.020292923,Dy3Y5Hf2_gen_7596_relaxed__1,2.6666666666666665,2.42670329642684
CrystalLLM-with-sg,formula_Er3Ag2Pt5_gen_6345_relaxed__1_relaxed.cif,-0.0002868548,-1.0432564990302862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3Ag2Pt5_gen_6345_relaxed__1_relaxed.cif,-1.0888118,Er3Ag2Pt5_gen_6345_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CsGePbSe4_gen_6502_relaxed__1_relaxed.cif,0.99963045,-8.52162510679913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsGePbSe4_gen_6502_relaxed__1_relaxed.cif,-0.61783206,CsGePbSe4_gen_6502_relaxed__1,2.4285714285714284,1.5907898179514348
CrystalLLM-with-sg,formula_Cs4LaTb3S8_gen_5933_relaxed__1_relaxed.cif,0.9988383,-2.90739763042464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs4LaTb3S8_gen_5933_relaxed__1_relaxed.cif,-1.8163241,Cs4LaTb3S8_gen_5933_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_Cs3Na(SiTe4)2_gen_11639_relaxed__1_relaxed.cif,1.0017465,-3.593187195494628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Na(SiTe4)2_gen_11639_relaxed__1_relaxed.cif,-0.8702316,Cs3Na(SiTe4)2_gen_11639_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Cs3Ba(GeO4)2_gen_11281_relaxed__1_relaxed.cif,0.9577036,-12.518612561078754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Ba(GeO4)2_gen_11281_relaxed__1_relaxed.cif,-1.368234,Cs3Ba(GeO4)2_gen_11281_relaxed__1,1.7,1.1874342087037917
CrystalLLM-with-sg,formula_Cs8BaF9_gen_7989_relaxed__1_relaxed.cif,1.0005678,-0.7232639690282696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs8BaF9_gen_7989_relaxed__1_relaxed.cif,-2.6373289,Cs8BaF9_gen_7989_relaxed__1,4.222222222222222,1.3562839573037446
CrystalLLM-with-sg,formula_CuPSe3_gen_2537_relaxed__1_relaxed.cif,-0.0006785132,-6.774410563453494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuPSe3_gen_2537_relaxed__1_relaxed.cif,0.18594533,CuPSe3_gen_2537_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_CuIrPdRh_gen_9643_relaxed__1_relaxed.cif,-0.00030540675,-1.2862996181309072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuIrPdRh_gen_9643_relaxed__1_relaxed.cif,0.013354018,CuIrPdRh_gen_9643_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_DyPtPb_gen_3684_relaxed__1_relaxed.cif,-0.0009280592,2.3122224324687332e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyPtPb_gen_3684_relaxed__1_relaxed.cif,-1.1535498,DyPtPb_gen_3684_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cu3Pb3Br10_gen_2573_relaxed__1_relaxed.cif,1.0014156,-0.0885187419322066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu3Pb3Br10_gen_2573_relaxed__1_relaxed.cif,-0.66630447,Cu3Pb3Br10_gen_2573_relaxed__1,1.8461538461538463,0.9483713850721502
CrystalLLM-with-sg,formula_Cu3Se4_gen_4723_relaxed__1_relaxed.cif,-0.0019786432,-3.453318493203569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu3Se4_gen_4723_relaxed__1_relaxed.cif,-0.23834085,Cu3Se4_gen_4723_relaxed__1,4.444444444444445,1.4989708403591155
CrystalLLM-with-sg,formula_CsLa3(HfTe5)2_gen_3805_relaxed__1_relaxed.cif,0.9981532,-0.0328930386296046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsLa3(HfTe5)2_gen_3805_relaxed__1_relaxed.cif,-1.3100882,CsLa3(HfTe5)2_gen_3805_relaxed__1,3.375,2.2603926650031405
CrystalLLM-with-sg,formula_Er3PdRu2_gen_9874_relaxed__1_relaxed.cif,-0.0005790889,-3.1220225998077016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er3PdRu2_gen_9874_relaxed__1_relaxed.cif,-0.44353876,Er3PdRu2_gen_9874_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_Cs3Tm(GeTe3)2_gen_191_relaxed__1_relaxed.cif,0.9985601,-3.314208137372556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3Tm(GeTe3)2_gen_191_relaxed__1_relaxed.cif,-0.5530572,Cs3Tm(GeTe3)2_gen_191_relaxed__1,2.4,1.8547236990991405
CrystalLLM-with-sg,formula_CsBaOsWO8_gen_5176_relaxed__1_relaxed.cif,0.002683036,-7.66612333585531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBaOsWO8_gen_5176_relaxed__1_relaxed.cif,-1.5489123,CsBaOsWO8_gen_5176_relaxed__1,2.5,1.5811388300841898
CrystalLLM-with-sg,formula_Dy2ScFeC_gen_10377_relaxed__1_relaxed.cif,-0.0012713596,-1.599401542339792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy2ScFeC_gen_10377_relaxed__1_relaxed.cif,-0.09025867,Dy2ScFeC_gen_10377_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_CuNi2_gen_2132_relaxed__1_relaxed.cif,-0.00022503734,-6.092520055668863e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CuNi2_gen_2132_relaxed__1_relaxed.cif,0.023876637,CuNi2_gen_2132_relaxed__1,12.0,0.816496580927726
CrystalLLM-with-sg,formula_Cu2I3_gen_6969_relaxed__1_relaxed.cif,-0.0013883039,-1.6281200726535645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2I3_gen_6969_relaxed__1_relaxed.cif,-0.27385774,Cu2I3_gen_6969_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Dy3(ErIr)2_gen_1830_relaxed__1_relaxed.cif,-0.00031241775,-1.8481678082136384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3(ErIr)2_gen_1830_relaxed__1_relaxed.cif,-0.61841667,Dy3(ErIr)2_gen_1830_relaxed__1,4.0,2.345207879911715
CrystalLLM-with-sg,formula_CsRb3Na3S4_gen_2018_relaxed__1_relaxed.cif,0.99875915,-0.0407239468783687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRb3Na3S4_gen_2018_relaxed__1_relaxed.cif,-1.1442004,CsRb3Na3S4_gen_2018_relaxed__1,2.3333333333333335,0.74535599249993
CrystalLLM-with-sg,formula_Cs5(PbCl4)3_gen_11465_relaxed__1_relaxed.cif,1.0014935,-0.1950670647057795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5(PbCl4)3_gen_11465_relaxed__1_relaxed.cif,-1.9320456,Cs5(PbCl4)3_gen_11465_relaxed__1,2.611111111111111,2.1638157882389386
CrystalLLM-with-sg,formula_Er2CdHg5_gen_7529_relaxed__1_relaxed.cif,-0.0012499318,-1.5771211075802571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Er2CdHg5_gen_7529_relaxed__1_relaxed.cif,-0.15860417,Er2CdHg5_gen_7529_relaxed__1,9.333333333333334,1.3743685418725535
CrystalLLM-with-sg,formula_CsBr4_gen_4075_relaxed__1_relaxed.cif,0.99729645,-0.2856825109949373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBr4_gen_4075_relaxed__1_relaxed.cif,-1.105876,CsBr4_gen_4075_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_CsKO_gen_2172_relaxed__1_relaxed.cif,0.99583113,-3.004213288897201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKO_gen_2172_relaxed__1_relaxed.cif,-1.0399195,CsKO_gen_2172_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_CsMgTl_gen_5972_relaxed__1_relaxed.cif,-0.0016519241,-0.1403606506312369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsMgTl_gen_5972_relaxed__1_relaxed.cif,-0.06925171,CsMgTl_gen_5972_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Dy6ZnS7_gen_3808_relaxed__1_relaxed.cif,1.0003659,-1.3643054022899894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy6ZnS7_gen_3808_relaxed__1_relaxed.cif,-1.8496355,Dy6ZnS7_gen_3808_relaxed__1,2.8333333333333335,2.1147629234082532
CrystalLLM-with-sg,formula_CsO10_gen_9588_relaxed__1_relaxed.cif,0.9974942,-1.4290418725445708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsO10_gen_9588_relaxed__1_relaxed.cif,-0.65616804,CsO10_gen_9588_relaxed__1,2.6666666666666665,3.2998316455372225
CrystalLLM-with-sg,formula_CsCuSbSe3_gen_6070_relaxed__1_relaxed.cif,0.9996517,-1.0922478317321737e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsCuSbSe3_gen_6070_relaxed__1_relaxed.cif,-0.5899953,CsCuSbSe3_gen_6070_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_CsRbCoBr4_gen_8227_relaxed__1_relaxed.cif,0.99794805,-9.727513674535933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsRbCoBr4_gen_8227_relaxed__1_relaxed.cif,-1.4930357,CsRbCoBr4_gen_8227_relaxed__1,3.142857142857143,2.6954231805876008
CrystalLLM-with-sg,formula_CsBa(HgCl4)2_gen_8052_relaxed__1_relaxed.cif,1.000604,-0.0520503901532996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsBa(HgCl4)2_gen_8052_relaxed__1_relaxed.cif,-1.8011616,CsBa(HgCl4)2_gen_8052_relaxed__1,2.4545454545454546,2.01646118298353
CrystalLLM-with-sg,formula_DyY(GaPt)2_gen_187_relaxed__1_relaxed.cif,-0.0014708824,-1.4267127675128155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_DyY(GaPt)2_gen_187_relaxed__1_relaxed.cif,-1.0859904,DyY(GaPt)2_gen_187_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Cs3TbCe2O6_gen_2790_relaxed__1_relaxed.cif,0.00039611757,-8.248274482807764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs3TbCe2O6_gen_2790_relaxed__1_relaxed.cif,-2.4602919,Cs3TbCe2O6_gen_2790_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Cu2Au_gen_8106_relaxed__1_relaxed.cif,0.00020323321,-0.7824123728916131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cu2Au_gen_8106_relaxed__1_relaxed.cif,0.10965246,Cu2Au_gen_8106_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Dy3Ga12Ir5_gen_1402_relaxed__1_relaxed.cif,-0.00047287345,-1.0057367744707282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Dy3Ga12Ir5_gen_1402_relaxed__1_relaxed.cif,-0.76548266,Dy3Ga12Ir5_gen_1402_relaxed__1,4.611111111111111,2.0038543107634927
CrystalLLM-with-sg,formula_CsPrS4_gen_1577_relaxed__1_relaxed.cif,0.9999732,-0.2397630083089123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsPrS4_gen_1577_relaxed__1_relaxed.cif,-1.6534761,CsPrS4_gen_1577_relaxed__1,3.3636363636363638,2.8371793698776786
CrystalLLM-with-sg,formula_Cs5RbTeSe2_gen_10900_relaxed__1_relaxed.cif,0.998718,-0.0451449738692941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_Cs5RbTeSe2_gen_10900_relaxed__1_relaxed.cif,-1.0880866,Cs5RbTeSe2_gen_10900_relaxed__1,3.0,1.5491933384829668
CrystalLLM-with-sg,formula_CsKTe2_gen_496_relaxed__1_relaxed.cif,0.99954736,-0.0374598776387253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part2/formula_CsKTe2_gen_496_relaxed__1_relaxed.cif,-0.7731961,CsKTe2_gen_496_relaxed__1,3.3,2.4515301344262523
CrystalLLM-with-sg,formula_K(Na5Li)2_gen_4174_relaxed__1_relaxed.cif,-0.0013418607,-7.331303849243362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(Na5Li)2_gen_4174_relaxed__1_relaxed.cif,0.015332311,K(Na5Li)2_gen_4174_relaxed__1,7.142857142857143,3.1815796359028687
CrystalLLM-with-sg,formula_La6AsP3Cl2_gen_2223_relaxed__1_relaxed.cif,0.00041566417,-1.7995568595694725e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La6AsP3Cl2_gen_2223_relaxed__1_relaxed.cif,-1.5223514,La6AsP3Cl2_gen_2223_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_KRbHg_gen_5959_relaxed__1_relaxed.cif,-0.0038617477,-0.011093903949212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbHg_gen_5959_relaxed__1_relaxed.cif,-0.2515549,KRbHg_gen_5959_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_K3(CeSe3)2_gen_4887_relaxed__1_relaxed.cif,-0.00052896887,-2.689206250807497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3(CeSe3)2_gen_4887_relaxed__1_relaxed.cif,-0.7397467,K3(CeSe3)2_gen_4887_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_La2YMg_gen_3386_relaxed__1_relaxed.cif,-0.00068726763,-6.014488549573173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2YMg_gen_3386_relaxed__1_relaxed.cif,-0.021962404,La2YMg_gen_3386_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La2NiPd3Pb4_gen_4387_relaxed__1_relaxed.cif,-0.0007645786,-1.2268265690735585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NiPd3Pb4_gen_4387_relaxed__1_relaxed.cif,-0.34546635,La2NiPd3Pb4_gen_4387_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La4CoSn7Hg2_gen_6228_relaxed__1_relaxed.cif,0.00039432198,-0.3810778542120193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4CoSn7Hg2_gen_6228_relaxed__1_relaxed.cif,-0.5283502,La4CoSn7Hg2_gen_6228_relaxed__1,4.375,2.341874249399399
CrystalLLM-with-sg,formula_KNdAu2_gen_7323_relaxed__1_relaxed.cif,-0.0006798282,-1.51798907680511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNdAu2_gen_7323_relaxed__1_relaxed.cif,-0.45476723,KNdAu2_gen_7323_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_KSrPb4_gen_10187_relaxed__1_relaxed.cif,0.9558829,-0.2302748703257436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSrPb4_gen_10187_relaxed__1_relaxed.cif,-0.2244827,KSrPb4_gen_10187_relaxed__1,4.333333333333333,1.972026594366539
CrystalLLM-with-sg,formula_KRb(TlI2)2_gen_6102_relaxed__1_relaxed.cif,0.99427116,-0.3821752841153296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb(TlI2)2_gen_6102_relaxed__1_relaxed.cif,-1.4215937,KRb(TlI2)2_gen_6102_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_KMnTe2_gen_2692_relaxed__1_relaxed.cif,0.002001766,-6.008975592990656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMnTe2_gen_2692_relaxed__1_relaxed.cif,-0.6753049,KMnTe2_gen_2692_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_KCd6HgPb_gen_14_relaxed__1_relaxed.cif,-0.0006397553,-0.0134225646378992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCd6HgPb_gen_14_relaxed__1_relaxed.cif,-0.13766444,KCd6HgPb_gen_14_relaxed__1,5.363636363636363,1.6663911618021234
CrystalLLM-with-sg,formula_KDy(AsPd)2_gen_7387_relaxed__1_relaxed.cif,6.876886e-06,-0.4103903861788608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KDy(AsPd)2_gen_7387_relaxed__1_relaxed.cif,-0.8401481,KDy(AsPd)2_gen_7387_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_KInSe2_gen_2644_relaxed__1_relaxed.cif,0.99949133,-0.6095953655831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KInSe2_gen_2644_relaxed__1_relaxed.cif,-0.868027,KInSe2_gen_2644_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_La4Tb3Ag2_gen_11896_relaxed__1_relaxed.cif,0.0008036047,-0.0427438543046566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Tb3Ag2_gen_11896_relaxed__1_relaxed.cif,-0.13042101,La4Tb3Ag2_gen_11896_relaxed__1,5.875,2.54644359843292
CrystalLLM-with-sg,formula_La3PSe2_gen_6236_relaxed__1_relaxed.cif,-0.0006841086,-0.910052251453929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3PSe2_gen_6236_relaxed__1_relaxed.cif,-2.294459,La3PSe2_gen_6236_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_La2Dy3TmTe6_gen_3591_relaxed__1_relaxed.cif,-0.0019130744,-1.4556784972816208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Dy3TmTe6_gen_3591_relaxed__1_relaxed.cif,-1.1422471,La2Dy3TmTe6_gen_3591_relaxed__1,2.0,0.9258200997725514
CrystalLLM-with-sg,formula_La2Co3C_gen_8857_relaxed__1_relaxed.cif,-0.0017114244,-1.5170453488910474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Co3C_gen_8857_relaxed__1_relaxed.cif,-0.14716087,La2Co3C_gen_8857_relaxed__1,4.5,3.304037933599835
CrystalLLM-with-sg,formula_KBaTiO4_gen_4461_relaxed__1_relaxed.cif,-0.000790596,-3.911176037924868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBaTiO4_gen_4461_relaxed__1_relaxed.cif,-1.6049286,KBaTiO4_gen_4461_relaxed__1,2.2,1.4696938456699067
CrystalLLM-with-sg,formula_KAl2H9_gen_1445_relaxed__1_relaxed.cif,0.99800456,-1.0935327843891278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAl2H9_gen_1445_relaxed__1_relaxed.cif,-0.12899727,KAl2H9_gen_1445_relaxed__1,2.0,1.7580981459830651
CrystalLLM-with-sg,formula_KLi2Mn2Cl11_gen_11782_relaxed__1_relaxed.cif,0.9992974,-0.1489995965437823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLi2Mn2Cl11_gen_11782_relaxed__1_relaxed.cif,-1.6711985,KLi2Mn2Cl11_gen_11782_relaxed__1,2.5294117647058822,1.0356951095093534
CrystalLLM-with-sg,formula_KRbTlBr3_gen_10331_relaxed__1_relaxed.cif,0.9974861,-0.2157545186367735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbTlBr3_gen_10331_relaxed__1_relaxed.cif,-1.7261697,KRbTlBr3_gen_10331_relaxed__1,4.0,1.2909944487358056
CrystalLLM-with-sg,formula_K2TlCd3Hg4_gen_2443_relaxed__1_relaxed.cif,-0.0028661415,-0.5274050019972475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2TlCd3Hg4_gen_2443_relaxed__1_relaxed.cif,-0.16331868,K2TlCd3Hg4_gen_2443_relaxed__1,6.6,2.1540659228538015
CrystalLLM-with-sg,formula_K3Rb4Hg_gen_3724_relaxed__1_relaxed.cif,-0.0022949167,-0.2819502357581604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Rb4Hg_gen_3724_relaxed__1_relaxed.cif,-0.25929087,K3Rb4Hg_gen_3724_relaxed__1,3.0555555555555554,1.3933262448871613
CrystalLLM-with-sg,formula_La2BiHPd6_gen_9350_relaxed__1_relaxed.cif,-0.0003659688,-1.9809971990465125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2BiHPd6_gen_9350_relaxed__1_relaxed.cif,-0.7679447,La2BiHPd6_gen_9350_relaxed__1,4.8,2.6758176320519302
CrystalLLM-with-sg,formula_La3NdRh_gen_296_relaxed__1_relaxed.cif,-0.0005044751,-0.4761526216879935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3NdRh_gen_296_relaxed__1_relaxed.cif,-0.3698617,La3NdRh_gen_296_relaxed__1,2.8,2.1354156504062622
CrystalLLM-with-sg,formula_K4MnSe4_gen_4189_relaxed__1_relaxed.cif,0.9989183,-0.1251555418203118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4MnSe4_gen_4189_relaxed__1_relaxed.cif,-1.1371353,K4MnSe4_gen_4189_relaxed__1,3.0555555555555554,1.1772011166898382
CrystalLLM-with-sg,formula_La2AlSn_gen_6427_relaxed__1_relaxed.cif,0.0015015751,-0.0454979564209111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2AlSn_gen_6427_relaxed__1_relaxed.cif,-0.41848296,La2AlSn_gen_6427_relaxed__1,6.6,4.2708313008125245
CrystalLLM-with-sg,formula_KY2I5_gen_6263_relaxed__1_relaxed.cif,1.0012293,-0.5818339675275873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KY2I5_gen_6263_relaxed__1_relaxed.cif,-1.2937219,KY2I5_gen_6263_relaxed__1,3.75,1.8540496217739157
CrystalLLM-with-sg,formula_KTl3(CoBr6)2_gen_9814_relaxed__1_relaxed.cif,0.99670637,-0.0546021489066909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl3(CoBr6)2_gen_9814_relaxed__1_relaxed.cif,-1.0356845,KTl3(CoBr6)2_gen_9814_relaxed__1,2.4375,1.6944302139657448
CrystalLLM-with-sg,formula_K6Rb(NaAu)2_gen_11393_relaxed__1_relaxed.cif,0.00047193468,-0.4633760824934113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K6Rb(NaAu)2_gen_11393_relaxed__1_relaxed.cif,-0.19827092,K6Rb(NaAu)2_gen_11393_relaxed__1,2.5,0.7071067811865476
CrystalLLM-with-sg,formula_KBa(CuAs)2_gen_7631_relaxed__1_relaxed.cif,1.0012746,4.50328592248845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa(CuAs)2_gen_7631_relaxed__1_relaxed.cif,-0.5938972,KBa(CuAs)2_gen_7631_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_KNa2TlHg_gen_8771_relaxed__1_relaxed.cif,-0.0014033243,-0.4667981621637048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2TlHg_gen_8771_relaxed__1_relaxed.cif,-0.11812279,KNa2TlHg_gen_8771_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_KCdIn_gen_10_relaxed__1_relaxed.cif,-0.0029470623,-6.981999083263814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCdIn_gen_10_relaxed__1_relaxed.cif,-0.18398203,KCdIn_gen_10_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_K3CuSe2_gen_8533_relaxed__1_relaxed.cif,1.0063539,-1.716294122194091e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3CuSe2_gen_8533_relaxed__1_relaxed.cif,-0.83787096,K3CuSe2_gen_8533_relaxed__1,5.2,3.187475490101846
CrystalLLM-with-sg,formula_KInSbTe4_gen_11900_relaxed__1_relaxed.cif,0.99879193,-5.4147792038493865e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KInSbTe4_gen_11900_relaxed__1_relaxed.cif,-0.5428859,KInSbTe4_gen_11900_relaxed__1,2.857142857142857,1.551825784457174
CrystalLLM-with-sg,formula_La2LuTl_gen_1917_relaxed__1_relaxed.cif,-0.00030029565,-0.564224351656949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2LuTl_gen_1917_relaxed__1_relaxed.cif,-0.1762019,La2LuTl_gen_1917_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_KNa2SrLi2I8_gen_9209_relaxed__1_relaxed.cif,0.99935305,-0.8904381125295009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2SrLi2I8_gen_9209_relaxed__1_relaxed.cif,-1.5247686,KNa2SrLi2I8_gen_9209_relaxed__1,3.6666666666666665,1.4907119849998598
CrystalLLM-with-sg,formula_KRb3_gen_3579_relaxed__1_relaxed.cif,-0.004572831,-0.0017247041483733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb3_gen_3579_relaxed__1_relaxed.cif,0.027688324,KRb3_gen_3579_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_KCd3Pt_gen_1307_relaxed__1_relaxed.cif,0.8427353,-1.5460444949856416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCd3Pt_gen_1307_relaxed__1_relaxed.cif,-0.20157021,KCd3Pt_gen_1307_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_KSrCu4F12_gen_7197_relaxed__1_relaxed.cif,0.99645925,-5.769438342890334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSrCu4F12_gen_7197_relaxed__1_relaxed.cif,-2.3791044,KSrCu4F12_gen_7197_relaxed__1,3.6923076923076925,1.2015768732164085
CrystalLLM-with-sg,formula_KRb2CdF5_gen_9833_relaxed__1_relaxed.cif,0.9988575,-0.5896920182862626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2CdF5_gen_9833_relaxed__1_relaxed.cif,-2.5758846,KRb2CdF5_gen_9833_relaxed__1,2.3333333333333335,1.4907119849998598
CrystalLLM-with-sg,formula_La2MgGaRu_gen_10848_relaxed__1_relaxed.cif,-0.00039134547,-0.0730794402287168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2MgGaRu_gen_10848_relaxed__1_relaxed.cif,-0.4323403,La2MgGaRu_gen_10848_relaxed__1,2.6,1.2
CrystalLLM-with-sg,formula_K2CuH5Ru_gen_4613_relaxed__1_relaxed.cif,0.0037889816,-2.04153585468848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CuH5Ru_gen_4613_relaxed__1_relaxed.cif,0.016920045,K2CuH5Ru_gen_4613_relaxed__1,2.3333333333333335,2.211083193570267
CrystalLLM-with-sg,formula_K2PbCN_gen_3951_relaxed__1_relaxed.cif,0.99806595,-0.0224939077694228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2PbCN_gen_3951_relaxed__1_relaxed.cif,-0.29322815,K2PbCN_gen_3951_relaxed__1,1.7,1.1874342087037917
CrystalLLM-with-sg,formula_K2RbCdF5_gen_6309_relaxed__1_relaxed.cif,0.9991944,-2.842327845376666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RbCdF5_gen_6309_relaxed__1_relaxed.cif,-2.5242562,K2RbCdF5_gen_6309_relaxed__1,4.181818181818182,1.5266232385224245
CrystalLLM-with-sg,formula_K3NaCd8_gen_10957_relaxed__1_relaxed.cif,-0.0031305626,-0.8011903837338128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3NaCd8_gen_10957_relaxed__1_relaxed.cif,-0.047286674,K3NaCd8_gen_10957_relaxed__1,7.0,1.5491933384829668
CrystalLLM-with-sg,formula_KSnPb_gen_2403_relaxed__1_relaxed.cif,-0.0010072291,-0.5835517623703633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSnPb_gen_2403_relaxed__1_relaxed.cif,-0.09210614,KSnPb_gen_2403_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_K3Na_gen_7623_relaxed__1_relaxed.cif,-0.003256347,-0.3040877113620366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Na_gen_7623_relaxed__1_relaxed.cif,0.00058466196,K3Na_gen_7623_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_La4ErTl4Pb_gen_3059_relaxed__1_relaxed.cif,-0.00019778684,-5.9194935795390855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4ErTl4Pb_gen_3059_relaxed__1_relaxed.cif,-0.4755202,La4ErTl4Pb_gen_3059_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K(Ca2Pd)3_gen_4549_relaxed__1_relaxed.cif,-0.0017928742,-0.175669682600091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(Ca2Pd)3_gen_4549_relaxed__1_relaxed.cif,-0.56716037,K(Ca2Pd)3_gen_4549_relaxed__1,5.181818181818182,1.7999081702930302
CrystalLLM-with-sg,formula_La2Pr2(Cd4In)3_gen_11841_relaxed__1_relaxed.cif,0.00045135617,-0.31691840164706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Pr2(Cd4In)3_gen_11841_relaxed__1_relaxed.cif,-0.48935086,La2Pr2(Cd4In)3_gen_11841_relaxed__1,5.357142857142857,1.3420210162897097
CrystalLLM-with-sg,formula_La2DyHg_gen_2131_relaxed__1_relaxed.cif,-0.002056405,-0.0358299145714576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2DyHg_gen_2131_relaxed__1_relaxed.cif,-0.26065904,La2DyHg_gen_2131_relaxed__1,9.0,3.3166247903554
CrystalLLM-with-sg,formula_La2AlTlF8_gen_10574_relaxed__1_relaxed.cif,1.0008453,-0.0705559314105147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2AlTlF8_gen_10574_relaxed__1_relaxed.cif,-3.4120297,La2AlTlF8_gen_10574_relaxed__1,2.3,1.004987562112089
CrystalLLM-with-sg,formula_KCdInGa2_gen_2255_relaxed__1_relaxed.cif,-0.0016204305,-1.539290394476404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCdInGa2_gen_2255_relaxed__1_relaxed.cif,0.08560687,KCdInGa2_gen_2255_relaxed__1,5.25,2.384848003542364
CrystalLLM-with-sg,formula_KSn2Pd_gen_3717_relaxed__1_relaxed.cif,0.0010855794,-1.5437554626845225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSn2Pd_gen_3717_relaxed__1_relaxed.cif,-0.3567195,KSn2Pd_gen_3717_relaxed__1,3.5,2.598076211353316
CrystalLLM-with-sg,formula_K2NaHg_gen_1899_relaxed__1_relaxed.cif,-0.0029986016,3.88457710779288e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaHg_gen_1899_relaxed__1_relaxed.cif,-0.21188375,K2NaHg_gen_1899_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_K2CrTe3_gen_6853_relaxed__1_relaxed.cif,0.99789953,-0.2950869335719121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CrTe3_gen_6853_relaxed__1_relaxed.cif,-0.8263513,K2CrTe3_gen_6853_relaxed__1,3.0,2.23606797749979
CrystalLLM-with-sg,formula_K5Ba2NdI12_gen_9861_relaxed__1_relaxed.cif,0.9990362,-0.3106478220506692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Ba2NdI12_gen_9861_relaxed__1_relaxed.cif,-1.6278819,K5Ba2NdI12_gen_9861_relaxed__1,2.0,0.8660254037844386
CrystalLLM-with-sg,formula_K6Cd2OF_gen_1181_relaxed__1_relaxed.cif,0.99754703,-0.8760918589440461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K6Cd2OF_gen_1181_relaxed__1_relaxed.cif,-1.7433568,K6Cd2OF_gen_1181_relaxed__1,1.8461538461538463,1.3499945211372497
CrystalLLM-with-sg,formula_KV2F7_gen_10874_relaxed__1_relaxed.cif,0.9979547,-3.242343504129109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KV2F7_gen_10874_relaxed__1_relaxed.cif,-2.5137684,KV2F7_gen_10874_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_K4H4Pt_gen_6074_relaxed__1_relaxed.cif,0.9975021,-0.4847296402782764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4H4Pt_gen_6074_relaxed__1_relaxed.cif,-0.30018404,K4H4Pt_gen_6074_relaxed__1,2.4444444444444446,1.892154040658489
CrystalLLM-with-sg,formula_KMnCuSe3_gen_11695_relaxed__1_relaxed.cif,1.0017993,-1.486045106743389e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMnCuSe3_gen_11695_relaxed__1_relaxed.cif,-0.7042186,KMnCuSe3_gen_11695_relaxed__1,4.166666666666667,1.4624940645653537
CrystalLLM-with-sg,formula_K4Tl3Cl13_gen_5562_relaxed__1_relaxed.cif,0.99995387,-0.4477188676869549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Tl3Cl13_gen_5562_relaxed__1_relaxed.cif,-1.6842626,K4Tl3Cl13_gen_5562_relaxed__1,2.411764705882353,1.3310245292923246
CrystalLLM-with-sg,formula_La5Tb6Er_gen_5061_relaxed__1_relaxed.cif,-0.00045101717,-0.0463768871822551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Tb6Er_gen_5061_relaxed__1_relaxed.cif,0.056610286,La5Tb6Er_gen_5061_relaxed__1,8.181818181818182,2.690663379445226
CrystalLLM-with-sg,formula_K3Pb(SeO3)2_gen_1729_relaxed__1_relaxed.cif,1.0002737,-1.9722332801614413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Pb(SeO3)2_gen_1729_relaxed__1_relaxed.cif,-1.6738327,K3Pb(SeO3)2_gen_1729_relaxed__1,3.5,3.0413812651491097
CrystalLLM-with-sg,formula_La2Al3Rh4_gen_3705_relaxed__1_relaxed.cif,0.00011175126,-0.0684710250228469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Al3Rh4_gen_3705_relaxed__1_relaxed.cif,-0.8180052,La2Al3Rh4_gen_3705_relaxed__1,2.5,0.7637626158259734
CrystalLLM-with-sg,formula_K5HgPd2_gen_8233_relaxed__1_relaxed.cif,-0.00088125095,-1.8122912286831985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5HgPd2_gen_8233_relaxed__1_relaxed.cif,0.0022295266,K5HgPd2_gen_8233_relaxed__1,4.4,1.3564659966250538
CrystalLLM-with-sg,formula_K2TlPt2_gen_8358_relaxed__1_relaxed.cif,-0.00075146183,-0.4856492226713012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2TlPt2_gen_8358_relaxed__1_relaxed.cif,-0.085303165,K2TlPt2_gen_8358_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_K6I2O7F3_gen_11590_relaxed__1_relaxed.cif,0.99987555,-0.2428948722099297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K6I2O7F3_gen_11590_relaxed__1_relaxed.cif,-1.9784231,K6I2O7F3_gen_11590_relaxed__1,2.611111111111111,1.4582671942674095
CrystalLLM-with-sg,formula_La2YAg_gen_1408_relaxed__1_relaxed.cif,0.0007307008,-2.337271612317395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2YAg_gen_1408_relaxed__1_relaxed.cif,0.014717013,La2YAg_gen_1408_relaxed__1,5.333333333333333,0.4714045207910316
CrystalLLM-with-sg,formula_KH6NCl4_gen_4023_relaxed__1_relaxed.cif,1.0003839,-0.3409719905868996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KH6NCl4_gen_4023_relaxed__1_relaxed.cif,-0.8184675,KH6NCl4_gen_4023_relaxed__1,1.3333333333333333,0.8498365855987975
CrystalLLM-with-sg,formula_KH3Pd_gen_3331_relaxed__1_relaxed.cif,0.99467623,-0.5167950493415371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KH3Pd_gen_3331_relaxed__1_relaxed.cif,-0.30455548,KH3Pd_gen_3331_relaxed__1,2.4,1.9595917942265424
CrystalLLM-with-sg,formula_KSn_gen_10021_relaxed__1_relaxed.cif,0.001076702,-1.905126502977687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSn_gen_10021_relaxed__1_relaxed.cif,0.024378374,KSn_gen_10021_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_K3(CdHg2)2_gen_1762_relaxed__1_relaxed.cif,0.00036599115,-1.07968827397356e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3(CdHg2)2_gen_1762_relaxed__1_relaxed.cif,-0.24407808,K3(CdHg2)2_gen_1762_relaxed__1,5.2,2.3151673805580453
CrystalLLM-with-sg,formula_La5Al2Ru2O11_gen_8846_relaxed__1_relaxed.cif,0.9988502,-0.3918025729970786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Al2Ru2O11_gen_8846_relaxed__1_relaxed.cif,-3.0494595,La5Al2Ru2O11_gen_8846_relaxed__1,2.3684210526315788,1.5630781478860525
CrystalLLM-with-sg,formula_K(SbAu)2_gen_7698_relaxed__1_relaxed.cif,-0.0028466396,-0.5990095629598851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(SbAu)2_gen_7698_relaxed__1_relaxed.cif,-0.21243632,K(SbAu)2_gen_7698_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_K3NaBr2_gen_7819_relaxed__1_relaxed.cif,-0.0017817058,-0.5106200340430238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3NaBr2_gen_7819_relaxed__1_relaxed.cif,-1.3898938,K3NaBr2_gen_7819_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_La3Sc5Ge4_gen_10172_relaxed__1_relaxed.cif,-0.00043703243,-3.869533779715781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Sc5Ge4_gen_10172_relaxed__1_relaxed.cif,-0.69152725,La3Sc5Ge4_gen_10172_relaxed__1,4.076923076923077,1.2686478848054341
CrystalLLM-with-sg,formula_La13Ga2Rh5_gen_9265_relaxed__1_relaxed.cif,-7.431954e-05,-0.0507084294338977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La13Ga2Rh5_gen_9265_relaxed__1_relaxed.cif,-0.76534843,La13Ga2Rh5_gen_9265_relaxed__1,2.4375,1.1709371246996996
CrystalLLM-with-sg,formula_KLi2GaF8_gen_2057_relaxed__1_relaxed.cif,1.0006573,-1.883697508652769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLi2GaF8_gen_2057_relaxed__1_relaxed.cif,-2.724369,KLi2GaF8_gen_2057_relaxed__1,3.0,1.35400640077266
CrystalLLM-with-sg,formula_La(Cu2Pd)3_gen_8606_relaxed__1_relaxed.cif,-0.0010213815,-1.5247973496582494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(Cu2Pd)3_gen_8606_relaxed__1_relaxed.cif,-0.4889783,La(Cu2Pd)3_gen_8606_relaxed__1,4.75,1.8540496217739157
CrystalLLM-with-sg,formula_KCu2AsO4_gen_3651_relaxed__1_relaxed.cif,0.9981656,-0.3992412780416531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCu2AsO4_gen_3651_relaxed__1_relaxed.cif,-1.3368516,KCu2AsO4_gen_3651_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_K2BaHfS4_gen_9764_relaxed__1_relaxed.cif,0.9996457,-4.775310328907394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BaHfS4_gen_9764_relaxed__1_relaxed.cif,-1.6919866,K2BaHfS4_gen_9764_relaxed__1,3.142857142857143,2.0303814862216996
CrystalLLM-with-sg,formula_K2HgAu_gen_10797_relaxed__1_relaxed.cif,-0.0017047301,-0.9174197123011258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2HgAu_gen_10797_relaxed__1_relaxed.cif,-0.2606032,K2HgAu_gen_10797_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_La2Y3_gen_3138_relaxed__1_relaxed.cif,-0.00037032366,-2.5317858804377646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Y3_gen_3138_relaxed__1_relaxed.cif,1.765461,La2Y3_gen_3138_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_La3Hf(TlTe2)4_gen_5421_relaxed__1_relaxed.cif,0.0012446009,-8.462715623025111e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Hf(TlTe2)4_gen_5421_relaxed__1_relaxed.cif,-0.81594574,La3Hf(TlTe2)4_gen_5421_relaxed__1,5.111111111111111,1.523478800089121
CrystalLLM-with-sg,formula_KHgSbAu_gen_4477_relaxed__1_relaxed.cif,-0.0009145178,-2.1164177801938293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KHgSbAu_gen_4477_relaxed__1_relaxed.cif,-0.31952047,KHgSbAu_gen_4477_relaxed__1,5.75,3.112474899497183
CrystalLLM-with-sg,formula_La2FeGe2_gen_4838_relaxed__1_relaxed.cif,-0.0004161112,-1.57849301762822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2FeGe2_gen_4838_relaxed__1_relaxed.cif,-0.5827082,La2FeGe2_gen_4838_relaxed__1,6.0,4.09878030638384
CrystalLLM-with-sg,formula_KTl2SnHg4_gen_2660_relaxed__1_relaxed.cif,0.00047563016,-0.4354679056385518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl2SnHg4_gen_2660_relaxed__1_relaxed.cif,-0.11112304,KTl2SnHg4_gen_2660_relaxed__1,6.0,4.0
CrystalLLM-with-sg,formula_K2RbTeCl8_gen_2887_relaxed__1_relaxed.cif,1.0015504,-1.361355126411609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RbTeCl8_gen_2887_relaxed__1_relaxed.cif,-1.6789169,K2RbTeCl8_gen_2887_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_La2MgTl_gen_554_relaxed__1_relaxed.cif,-0.00025557354,-6.257996379152143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2MgTl_gen_554_relaxed__1_relaxed.cif,-0.22769338,La2MgTl_gen_554_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La2Tb3Tl2_gen_5871_relaxed__1_relaxed.cif,2.0686537e-05,2.4985727591790364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Tb3Tl2_gen_5871_relaxed__1_relaxed.cif,-0.34364235,La2Tb3Tl2_gen_5871_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La2FeN3_gen_7894_relaxed__1_relaxed.cif,-0.00014794245,-15.814380728580645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2FeN3_gen_7894_relaxed__1_relaxed.cif,-0.4902999,La2FeN3_gen_7894_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_La2TbSn_gen_7697_relaxed__1_relaxed.cif,0.00010869652,-1.7205531640811496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2TbSn_gen_7697_relaxed__1_relaxed.cif,-0.27687943,La2TbSn_gen_7697_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_La2HoTlN_gen_9789_relaxed__1_relaxed.cif,-0.0013257638,-4.89741112700838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2HoTlN_gen_9789_relaxed__1_relaxed.cif,-0.89570785,La2HoTlN_gen_9789_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_La2AlSi3Ni4_gen_5950_relaxed__1_relaxed.cif,-0.000349205,-1.3007757510916158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2AlSi3Ni4_gen_5950_relaxed__1_relaxed.cif,-0.7504871,La2AlSi3Ni4_gen_5950_relaxed__1,3.75,1.6393596310755
CrystalLLM-with-sg,formula_La4Tm3S8_gen_4951_relaxed__1_relaxed.cif,-0.0016242377,-1.7527000717513013e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Tm3S8_gen_4951_relaxed__1_relaxed.cif,-2.2972054,La4Tm3S8_gen_4951_relaxed__1,4.25,0.9682458365518543
CrystalLLM-with-sg,formula_K2BiI6_gen_7430_relaxed__1_relaxed.cif,0.00084804744,-0.9705964222363668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BiI6_gen_7430_relaxed__1_relaxed.cif,-0.69520366,K2BiI6_gen_7430_relaxed__1,3.25,0.4330127018922193
CrystalLLM-with-sg,formula_KTbAg2F8_gen_2029_relaxed__1_relaxed.cif,1.0001745,-0.2328947402546673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTbAg2F8_gen_2029_relaxed__1_relaxed.cif,-3.285323,KTbAg2F8_gen_2029_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_La2Si3Ge_gen_7665_relaxed__1_relaxed.cif,-0.00019581988,-6.909120036034208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Si3Ge_gen_7665_relaxed__1_relaxed.cif,0.1374675,La2Si3Ge_gen_7665_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_La2Cu4SiGe3_gen_6407_relaxed__1_relaxed.cif,0.00010763109,-0.0869529539448958,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Cu4SiGe3_gen_6407_relaxed__1_relaxed.cif,-0.3976162,La2Cu4SiGe3_gen_6407_relaxed__1,7.0,5.019960159204453
CrystalLLM-with-sg,formula_KRbAu_gen_5142_relaxed__1_relaxed.cif,-0.001787696,-0.0031856358471622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbAu_gen_5142_relaxed__1_relaxed.cif,-0.28942326,KRbAu_gen_5142_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_La4Dy3Te8_gen_10890_relaxed__1_relaxed.cif,-0.00064445287,-9.852904618610529e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Dy3Te8_gen_10890_relaxed__1_relaxed.cif,-1.61579,La4Dy3Te8_gen_10890_relaxed__1,6.0,0.7071067811865476
CrystalLLM-with-sg,formula_KBa(YS2)2_gen_6336_relaxed__1_relaxed.cif,0.9997455,-0.9337829885267408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa(YS2)2_gen_6336_relaxed__1_relaxed.cif,-2.1835077,KBa(YS2)2_gen_6336_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_La3NdHo3In5_gen_1839_relaxed__1_relaxed.cif,9.4059855e-05,-0.0221789955637089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3NdHo3In5_gen_1839_relaxed__1_relaxed.cif,-0.4488254,La3NdHo3In5_gen_1839_relaxed__1,6.545454545454546,1.776801844153824
CrystalLLM-with-sg,formula_K3Rb10Na3_gen_1735_relaxed__1_relaxed.cif,0.0017305687,-0.0672787923329728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Rb10Na3_gen_1735_relaxed__1_relaxed.cif,0.026981741,K3Rb10Na3_gen_1735_relaxed__1,5.818181818181818,3.7372372347444482
CrystalLLM-with-sg,formula_KCe2YS4_gen_4229_relaxed__1_relaxed.cif,3.324449e-05,-1.544562080496002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCe2YS4_gen_4229_relaxed__1_relaxed.cif,-2.1518857,KCe2YS4_gen_4229_relaxed__1,4.5,1.224744871391589
CrystalLLM-with-sg,formula_K2TiS3_gen_8117_relaxed__1_relaxed.cif,0.9996487,-1.0820409272122352e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2TiS3_gen_8117_relaxed__1_relaxed.cif,-1.6032273,K2TiS3_gen_8117_relaxed__1,2.8333333333333335,1.5723301886761005
CrystalLLM-with-sg,formula_La2Be2PdN3_gen_3532_relaxed__1_relaxed.cif,-0.00075418875,-9.374743634647992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Be2PdN3_gen_3532_relaxed__1_relaxed.cif,-1.146501,La2Be2PdN3_gen_3532_relaxed__1,2.5,1.5811388300841898
CrystalLLM-with-sg,formula_KBi3Au2_gen_11448_relaxed__1_relaxed.cif,-0.0015315227,-1.3764559099968314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBi3Au2_gen_11448_relaxed__1_relaxed.cif,-0.27981037,KBi3Au2_gen_11448_relaxed__1,3.2,2.5612496949731396
CrystalLLM-with-sg,formula_K3Mn5F12_gen_7767_relaxed__1_relaxed.cif,0.031832784,-3.12399500568806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Mn5F12_gen_7767_relaxed__1_relaxed.cif,-2.8422112,K3Mn5F12_gen_7767_relaxed__1,4.3076923076923075,1.8967427701443005
CrystalLLM-with-sg,formula_KAg2PbCl6_gen_7997_relaxed__1_relaxed.cif,1.0002004,-0.8606365696119164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAg2PbCl6_gen_7997_relaxed__1_relaxed.cif,-1.3077493,KAg2PbCl6_gen_7997_relaxed__1,2.125,1.2686114456365274
CrystalLLM-with-sg,formula_K3Li2Te3Se8_gen_3006_relaxed__1_relaxed.cif,0.99773455,-0.1892370203603122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Li2Te3Se8_gen_3006_relaxed__1_relaxed.cif,-0.7222047,K3Li2Te3Se8_gen_3006_relaxed__1,2.8461538461538463,1.8747780933775295
CrystalLLM-with-sg,formula_K2RbSnF6_gen_7099_relaxed__1_relaxed.cif,0.999055,-1.734485198881778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RbSnF6_gen_7099_relaxed__1_relaxed.cif,-2.3683207,K2RbSnF6_gen_7099_relaxed__1,3.2,2.3151673805580453
CrystalLLM-with-sg,formula_K2SmDyS4_gen_5394_relaxed__1_relaxed.cif,0.9996594,-2.268508935042888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2SmDyS4_gen_5394_relaxed__1_relaxed.cif,-1.4569114,K2SmDyS4_gen_5394_relaxed__1,3.7142857142857144,1.1605769149479943
CrystalLLM-with-sg,formula_KBeBr3_gen_7016_relaxed__1_relaxed.cif,0.9980953,-0.0620543868899102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBeBr3_gen_7016_relaxed__1_relaxed.cif,-1.2870995,KBeBr3_gen_7016_relaxed__1,2.45,1.6874537030686203
CrystalLLM-with-sg,formula_La2ErIn_gen_11069_relaxed__1_relaxed.cif,-0.0003077574,-1.654260903607284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2ErIn_gen_11069_relaxed__1_relaxed.cif,0.32774726,La2ErIn_gen_11069_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_K2H4PtAu_gen_3862_relaxed__1_relaxed.cif,-0.0016406886,-1.9174820358422165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2H4PtAu_gen_3862_relaxed__1_relaxed.cif,-0.32566082,K2H4PtAu_gen_3862_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_K4Li4TlCl11_gen_7218_relaxed__1_relaxed.cif,0.9999924,-0.1706070050228607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Li4TlCl11_gen_7218_relaxed__1_relaxed.cif,-1.8294247,K4Li4TlCl11_gen_7218_relaxed__1,2.4444444444444446,1.3005222123021805
CrystalLLM-with-sg,formula_K2NaAlBr6_gen_3614_relaxed__1_relaxed.cif,0.99590886,-0.8464468437964678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaAlBr6_gen_3614_relaxed__1_relaxed.cif,-1.8169935,K2NaAlBr6_gen_3614_relaxed__1,3.6,3.32264954516723
CrystalLLM-with-sg,formula_K2Se2N_gen_9727_relaxed__1_relaxed.cif,0.99957836,-1.2241384114343477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Se2N_gen_9727_relaxed__1_relaxed.cif,-0.6654848,K2Se2N_gen_9727_relaxed__1,1.4,0.8
CrystalLLM-with-sg,formula_K3Tb2NdSe6_gen_1292_relaxed__1_relaxed.cif,0.99853444,-2.2633001713804943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Tb2NdSe6_gen_1292_relaxed__1_relaxed.cif,-1.5145526,K3Tb2NdSe6_gen_1292_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_KCl3F4_gen_3917_relaxed__1_relaxed.cif,0.9999093,-7.42460997030236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCl3F4_gen_3917_relaxed__1_relaxed.cif,-1.4034535,KCl3F4_gen_3917_relaxed__1,1.75,0.9682458365518543
CrystalLLM-with-sg,formula_K3Mg(HgBi)3_gen_1154_relaxed__1_relaxed.cif,0.0050060526,-0.2224496493491697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Mg(HgBi)3_gen_1154_relaxed__1_relaxed.cif,-0.31487316,K3Mg(HgBi)3_gen_1154_relaxed__1,3.25,1.299038105676658
CrystalLLM-with-sg,formula_KRbZnGa_gen_8229_relaxed__1_relaxed.cif,-0.0025498644,-3.483512050173854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbZnGa_gen_8229_relaxed__1_relaxed.cif,0.47204706,KRbZnGa_gen_8229_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_K2NdSnS4_gen_11506_relaxed__1_relaxed.cif,0.9999783,-4.2013015020555615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NdSnS4_gen_11506_relaxed__1_relaxed.cif,-1.5367757,K2NdSnS4_gen_11506_relaxed__1,3.5,1.8027756377319946
CrystalLLM-with-sg,formula_K12HAu4F_gen_10657_relaxed__1_relaxed.cif,0.99870646,-0.0877332140146872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K12HAu4F_gen_10657_relaxed__1_relaxed.cif,-1.9320314,K12HAu4F_gen_10657_relaxed__1,3.3333333333333335,2.160246899469287
CrystalLLM-with-sg,formula_K8O3_gen_372_relaxed__1_relaxed.cif,-0.0038574152,-0.7665108876585308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K8O3_gen_372_relaxed__1_relaxed.cif,-1.2306705,K8O3_gen_372_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_KBaSe2O7_gen_7750_relaxed__1_relaxed.cif,0.9988321,-0.8821660913581656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBaSe2O7_gen_7750_relaxed__1_relaxed.cif,-1.6716319,KBaSe2O7_gen_7750_relaxed__1,2.3,2.2825424421026654
CrystalLLM-with-sg,formula_La3Nd5Au2_gen_9071_relaxed__1_relaxed.cif,6.9096684e-05,-0.8899270785195355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Nd5Au2_gen_9071_relaxed__1_relaxed.cif,-0.25084955,La3Nd5Au2_gen_9071_relaxed__1,2.4,1.019803902718557
CrystalLLM-with-sg,formula_La2NdSmHo2_gen_11087_relaxed__1_relaxed.cif,-0.0005915202,-0.2503906016098693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NdSmHo2_gen_11087_relaxed__1_relaxed.cif,0.07713625,La2NdSmHo2_gen_11087_relaxed__1,7.5,3.068658773253661
CrystalLLM-with-sg,formula_KBaSb_gen_6341_relaxed__1_relaxed.cif,0.02723504,-0.8837190991364146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBaSb_gen_6341_relaxed__1_relaxed.cif,-0.51911485,KBaSb_gen_6341_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_La5Pt3Br4_gen_5290_relaxed__1_relaxed.cif,5.6426972e-05,-6.923186718669358e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Pt3Br4_gen_5290_relaxed__1_relaxed.cif,-1.4765155,La5Pt3Br4_gen_5290_relaxed__1,5.25,1.299038105676658
CrystalLLM-with-sg,formula_K2Cl3_gen_535_relaxed__1_relaxed.cif,1.001488,-0.0713486609661427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Cl3_gen_535_relaxed__1_relaxed.cif,-1.7770749,K2Cl3_gen_535_relaxed__1,2.5294117647058822,1.0910139406465535
CrystalLLM-with-sg,formula_La4NCl7_gen_2176_relaxed__1_relaxed.cif,0.9977765,-1.863896253117559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4NCl7_gen_2176_relaxed__1_relaxed.cif,-1.6281807,La4NCl7_gen_2176_relaxed__1,2.2857142857142856,1.4846149779161806
CrystalLLM-with-sg,formula_KPr(SbAu)2_gen_6806_relaxed__1_relaxed.cif,-0.00096509606,-3.8141107321076615e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPr(SbAu)2_gen_6806_relaxed__1_relaxed.cif,-0.75907886,KPr(SbAu)2_gen_6806_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_La3SmPt8_gen_7331_relaxed__1_relaxed.cif,-0.0012456365,-1.319563337135121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3SmPt8_gen_7331_relaxed__1_relaxed.cif,-0.6067879,La3SmPt8_gen_7331_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_KHg3Au_gen_2_relaxed__1_relaxed.cif,-0.0019483939,-9.695406649444933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KHg3Au_gen_2_relaxed__1_relaxed.cif,-0.24662288,KHg3Au_gen_2_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_K2HgAu2_gen_8273_relaxed__1_relaxed.cif,-0.0028254464,-1.0886844668284629e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2HgAu2_gen_8273_relaxed__1_relaxed.cif,-0.33945078,K2HgAu2_gen_8273_relaxed__1,3.6,1.9595917942265426
CrystalLLM-with-sg,formula_La2Pr6HoEr3_gen_1271_relaxed__1_relaxed.cif,-0.00075477734,-0.2644176652236198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Pr6HoEr3_gen_1271_relaxed__1_relaxed.cif,0.079932705,La2Pr6HoEr3_gen_1271_relaxed__1,7.555555555555555,0.9558139185602919
CrystalLLM-with-sg,formula_La3Tb(HoHg)4_gen_1766_relaxed__1_relaxed.cif,-0.0017581023,-0.0102155377481211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tb(HoHg)4_gen_1766_relaxed__1_relaxed.cif,-0.29493493,La3Tb(HoHg)4_gen_1766_relaxed__1,5.071428571428571,2.404290382815262
CrystalLLM-with-sg,formula_La2Tb8Mg_gen_6035_relaxed__1_relaxed.cif,-0.0003371276,-9.18201965496449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Tb8Mg_gen_6035_relaxed__1_relaxed.cif,-0.07158209,La2Tb8Mg_gen_6035_relaxed__1,8.181818181818182,0.5749595745760689
CrystalLLM-with-sg,formula_La2CuSi4Ni3_gen_9955_relaxed__1_relaxed.cif,-0.00041604042,-2.119257160652497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2CuSi4Ni3_gen_9955_relaxed__1_relaxed.cif,-0.6879717,La2CuSi4Ni3_gen_9955_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_KTl2CdInPb_gen_3514_relaxed__1_relaxed.cif,0.000251472,-0.5209910841390268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl2CdInPb_gen_3514_relaxed__1_relaxed.cif,-0.22467135,KTl2CdInPb_gen_3514_relaxed__1,5.8,3.187475490101846
CrystalLLM-with-sg,formula_KSe2F7_gen_6655_relaxed__1_relaxed.cif,1.000308,-0.8923388043700314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSe2F7_gen_6655_relaxed__1_relaxed.cif,-2.2416742,KSe2F7_gen_6655_relaxed__1,1.7777777777777777,1.547598697464902
CrystalLLM-with-sg,formula_K3Ba2Bi3O10_gen_2150_relaxed__1_relaxed.cif,0.9988823,-1.1723843916049432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Ba2Bi3O10_gen_2150_relaxed__1_relaxed.cif,-1.7215432,K3Ba2Bi3O10_gen_2150_relaxed__1,1.85,1.2757350822173072
CrystalLLM-with-sg,formula_K2Li6Mn2O7F_gen_3870_relaxed__1_relaxed.cif,0.99811983,-0.1868958329680398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Li6Mn2O7F_gen_3870_relaxed__1_relaxed.cif,-2.1039746,K2Li6Mn2O7F_gen_3870_relaxed__1,3.263157894736842,0.8486587103472158
CrystalLLM-with-sg,formula_La2ZrGe3Rh4_gen_11419_relaxed__1_relaxed.cif,-0.00044001266,-0.0562572421726556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2ZrGe3Rh4_gen_11419_relaxed__1_relaxed.cif,-0.83082235,La2ZrGe3Rh4_gen_11419_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_KRb2I2_gen_10107_relaxed__1_relaxed.cif,-0.0011604652,-0.0928237179836914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2I2_gen_10107_relaxed__1_relaxed.cif,-1.309214,KRb2I2_gen_10107_relaxed__1,2.4,0.48989794855663565
CrystalLLM-with-sg,formula_La2TaCu2Br11_gen_9945_relaxed__1_relaxed.cif,0.9988985,-0.0525977728628838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2TaCu2Br11_gen_9945_relaxed__1_relaxed.cif,-1.6151304,La2TaCu2Br11_gen_9945_relaxed__1,2.1666666666666665,1.6244657241348273
CrystalLLM-with-sg,formula_K4Cd2SbAs_gen_9283_relaxed__1_relaxed.cif,0.0004301034,-0.0477740287315986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Cd2SbAs_gen_9283_relaxed__1_relaxed.cif,-0.41149965,K4Cd2SbAs_gen_9283_relaxed__1,3.142857142857143,1.9587584572574415
CrystalLLM-with-sg,formula_K2Li5Hg2I11_gen_10227_relaxed__1_relaxed.cif,0.99685454,-0.0316865259098246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Li5Hg2I11_gen_10227_relaxed__1_relaxed.cif,-1.132926,K2Li5Hg2I11_gen_10227_relaxed__1,3.0,1.2018504251546631
CrystalLLM-with-sg,formula_La2GaPt2_gen_11119_relaxed__1_relaxed.cif,-0.00094626844,-1.3574958814319016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2GaPt2_gen_11119_relaxed__1_relaxed.cif,-0.31995386,La2GaPt2_gen_11119_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La6AlSb2_gen_9012_relaxed__1_relaxed.cif,0.00069086254,-0.0563674572528772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La6AlSb2_gen_9012_relaxed__1_relaxed.cif,-0.6460556,La6AlSb2_gen_9012_relaxed__1,4.333333333333333,3.3499585403736303
CrystalLLM-with-sg,formula_La2Ge13Os5_gen_6261_relaxed__1_relaxed.cif,0.00012657046,-0.9953549961393572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ge13Os5_gen_6261_relaxed__1_relaxed.cif,-0.27162603,La2Ge13Os5_gen_6261_relaxed__1,5.333333333333333,3.1269438398822857
CrystalLLM-with-sg,formula_La2Al3Ni2_gen_2105_relaxed__1_relaxed.cif,-0.000253357,-0.277144617681533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Al3Ni2_gen_2105_relaxed__1_relaxed.cif,-0.5887822,La2Al3Ni2_gen_2105_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_La2Sm5Y2Ho3_gen_11199_relaxed__1_relaxed.cif,-0.00082637,-0.0317112173485785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sm5Y2Ho3_gen_11199_relaxed__1_relaxed.cif,-0.25235307,La2Sm5Y2Ho3_gen_11199_relaxed__1,2.727272727272727,1.2856486930664501
CrystalLLM-with-sg,formula_La2Nd5Y_gen_1151_relaxed__1_relaxed.cif,-0.0006030537,-2.392266916964628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Nd5Y_gen_1151_relaxed__1_relaxed.cif,0.4586726,La2Nd5Y_gen_1151_relaxed__1,3.5294117647058822,1.5384349212496495
CrystalLLM-with-sg,formula_KTlF2_gen_5523_relaxed__1_relaxed.cif,0.99776983,-3.4637479546346848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlF2_gen_5523_relaxed__1_relaxed.cif,-2.3675134,KTlF2_gen_5523_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_KRb2Na4Hg3_gen_5629_relaxed__1_relaxed.cif,-0.0028690845,-0.9516155182743756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2Na4Hg3_gen_5629_relaxed__1_relaxed.cif,-0.12575647,KRb2Na4Hg3_gen_5629_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K2NaAuBr6_gen_9231_relaxed__1_relaxed.cif,0.99959457,-0.0586481650498998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaAuBr6_gen_9231_relaxed__1_relaxed.cif,-1.5741373,K2NaAuBr6_gen_9231_relaxed__1,2.111111111111111,1.3698697784375504
CrystalLLM-with-sg,formula_La3(BrN)2_gen_8556_relaxed__1_relaxed.cif,0.0020340607,-0.1439744152977012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3(BrN)2_gen_8556_relaxed__1_relaxed.cif,-1.6388869,La3(BrN)2_gen_8556_relaxed__1,3.5,1.8027756377319946
CrystalLLM-with-sg,formula_La3RuI4_gen_4459_relaxed__1_relaxed.cif,0.0034492202,-9.314882862425933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3RuI4_gen_4459_relaxed__1_relaxed.cif,-1.4823694,La3RuI4_gen_4459_relaxed__1,2.75,1.299038105676658
CrystalLLM-with-sg,formula_KBAu2_gen_4297_relaxed__1_relaxed.cif,-0.0010099187,-0.6440205909187924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBAu2_gen_4297_relaxed__1_relaxed.cif,0.17832422,KBAu2_gen_4297_relaxed__1,2.5,1.118033988749895
CrystalLLM-with-sg,formula_La2B4Ru5_gen_9105_relaxed__1_relaxed.cif,-0.0016602837,-2.490645202335491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2B4Ru5_gen_9105_relaxed__1_relaxed.cif,0.39987996,La2B4Ru5_gen_9105_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La2PS_gen_11182_relaxed__1_relaxed.cif,-0.00042582676,-1.4747835232788592e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2PS_gen_11182_relaxed__1_relaxed.cif,-2.0647783,La2PS_gen_11182_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_KHo2MgF10_gen_2077_relaxed__1_relaxed.cif,1.0007935,-2.6817244621305774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KHo2MgF10_gen_2077_relaxed__1_relaxed.cif,-3.7648065,KHo2MgF10_gen_2077_relaxed__1,2.5714285714285716,1.9897697538834456
CrystalLLM-with-sg,formula_La2Al5Cu3_gen_2900_relaxed__1_relaxed.cif,8.21501e-05,-1.5122354868942944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Al5Cu3_gen_2900_relaxed__1_relaxed.cif,-0.36058784,La2Al5Cu3_gen_2900_relaxed__1,4.222222222222222,3.2923405311175675
CrystalLLM-with-sg,formula_K2MnCdS4_gen_5004_relaxed__1_relaxed.cif,0.00090819225,-0.0386180603221071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2MnCdS4_gen_5004_relaxed__1_relaxed.cif,-1.0302747,K2MnCdS4_gen_5004_relaxed__1,4.8,1.6
CrystalLLM-with-sg,formula_KS_gen_6549_relaxed__1_relaxed.cif,-0.0012789369,-9.905741666167089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KS_gen_6549_relaxed__1_relaxed.cif,-0.8348348,KS_gen_6549_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_K3Na2AlF9_gen_6680_relaxed__1_relaxed.cif,1.0009465,-4.165417758171079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Na2AlF9_gen_6680_relaxed__1_relaxed.cif,-3.1361816,K3Na2AlF9_gen_6680_relaxed__1,2.857142857142857,2.231499907401901
CrystalLLM-with-sg,formula_La2YHgO_gen_4648_relaxed__1_relaxed.cif,-0.0012399182,-1.188917357699982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2YHgO_gen_4648_relaxed__1_relaxed.cif,-1.3949531,La2YHgO_gen_4648_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_KH4Pt_gen_4095_relaxed__1_relaxed.cif,-0.0007238537,-26.93652302994909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KH4Pt_gen_4095_relaxed__1_relaxed.cif,-0.33215946,KH4Pt_gen_4095_relaxed__1,3.3333333333333335,3.299831645537221
CrystalLLM-with-sg,formula_La2OsPbC_gen_4778_relaxed__1_relaxed.cif,-0.00044552982,-5.698992965043064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2OsPbC_gen_4778_relaxed__1_relaxed.cif,0.49514213,La2OsPbC_gen_4778_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_La2CeTmSe4_gen_4468_relaxed__1_relaxed.cif,0.9977542,-0.2422820207878309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2CeTmSe4_gen_4468_relaxed__1_relaxed.cif,-2.119919,La2CeTmSe4_gen_4468_relaxed__1,3.0,0.5
CrystalLLM-with-sg,formula_La4Nd_gen_3197_relaxed__1_relaxed.cif,-0.00036198646,-2.094206455570728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Nd_gen_3197_relaxed__1_relaxed.cif,0.8509569,La4Nd_gen_3197_relaxed__1,5.714285714285714,1.0301575072754257
CrystalLLM-with-sg,formula_La3Ce2HoBi6_gen_205_relaxed__1_relaxed.cif,-0.0015048757,-1.3473683649713804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Ce2HoBi6_gen_205_relaxed__1_relaxed.cif,-0.7255541,La3Ce2HoBi6_gen_205_relaxed__1,3.3333333333333335,0.7453559924999298
CrystalLLM-with-sg,formula_La3As2N_gen_506_relaxed__1_relaxed.cif,2.2053719e-05,9.52474197401934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3As2N_gen_506_relaxed__1_relaxed.cif,-1.5256263,La3As2N_gen_506_relaxed__1,3.1666666666666665,2.1147629234082532
CrystalLLM-with-sg,formula_La2Sc2Co_gen_942_relaxed__1_relaxed.cif,-0.0012522414,-0.2086642346399314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sc2Co_gen_942_relaxed__1_relaxed.cif,-0.188739,La2Sc2Co_gen_942_relaxed__1,3.75,1.4215601757693317
CrystalLLM-with-sg,formula_KTl2HgPb_gen_2664_relaxed__1_relaxed.cif,0.0030139014,-0.7287477119869714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl2HgPb_gen_2664_relaxed__1_relaxed.cif,-0.12751833,KTl2HgPb_gen_2664_relaxed__1,5.5,1.5
CrystalLLM-with-sg,formula_K3Rb4TlTe7_gen_4361_relaxed__1_relaxed.cif,0.9965645,-0.5217026898897472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Rb4TlTe7_gen_4361_relaxed__1_relaxed.cif,-0.66283715,K3Rb4TlTe7_gen_4361_relaxed__1,4.214285714285714,1.5665508713900935
CrystalLLM-with-sg,formula_K3LiHf3S8_gen_5216_relaxed__1_relaxed.cif,0.0046718307,-0.5676792866732561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3LiHf3S8_gen_5216_relaxed__1_relaxed.cif,-1.6008112,K3LiHf3S8_gen_5216_relaxed__1,3.75,1.299038105676658
CrystalLLM-with-sg,formula_La(TmTl)2_gen_9406_relaxed__1_relaxed.cif,-0.00028572977,-0.2375440094877323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(TmTl)2_gen_9406_relaxed__1_relaxed.cif,-0.32397062,La(TmTl)2_gen_9406_relaxed__1,6.8,0.9797958971132713
CrystalLLM-with-sg,formula_K3Sm2ErS6_gen_10488_relaxed__1_relaxed.cif,0.9989939,-2.9944076546626355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Sm2ErS6_gen_10488_relaxed__1_relaxed.cif,-1.5496218,K3Sm2ErS6_gen_10488_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_K3Rb2O3_gen_1601_relaxed__1_relaxed.cif,0.98720324,-0.1002509212695082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Rb2O3_gen_1601_relaxed__1_relaxed.cif,-1.1721134,K3Rb2O3_gen_1601_relaxed__1,4.0,0.9258200997725514
CrystalLLM-with-sg,formula_La2TbInN_gen_6943_relaxed__1_relaxed.cif,-0.00074822456,-3.491921978882125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2TbInN_gen_6943_relaxed__1_relaxed.cif,-0.87016785,La2TbInN_gen_6943_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_La3PtCl2_gen_8961_relaxed__1_relaxed.cif,0.00039925426,-4.4071509503058126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3PtCl2_gen_8961_relaxed__1_relaxed.cif,-1.7690244,La3PtCl2_gen_8961_relaxed__1,5.5,1.118033988749895
CrystalLLM-with-sg,formula_K5BaSe10_gen_10830_relaxed__1_relaxed.cif,0.9978918,-0.2404347768054049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5BaSe10_gen_10830_relaxed__1_relaxed.cif,-0.96220875,K5BaSe10_gen_10830_relaxed__1,2.8666666666666667,1.8571184369578824
CrystalLLM-with-sg,formula_La4TmMg5_gen_8526_relaxed__1_relaxed.cif,4.068017e-05,-2.1570964007776627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4TmMg5_gen_8526_relaxed__1_relaxed.cif,-0.06606177,La4TmMg5_gen_8526_relaxed__1,4.6,3.1685959035509716
CrystalLLM-with-sg,formula_La2Bi2S7_gen_6794_relaxed__1_relaxed.cif,0.008187614,-1.0936167053456984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Bi2S7_gen_6794_relaxed__1_relaxed.cif,-1.5500404,La2Bi2S7_gen_6794_relaxed__1,4.444444444444445,1.2570787221094177
CrystalLLM-with-sg,formula_KH3_gen_2396_relaxed__1_relaxed.cif,1.0000182,-2.475115005478717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KH3_gen_2396_relaxed__1_relaxed.cif,-0.1997168,KH3_gen_2396_relaxed__1,2.75,1.7853571071357126
CrystalLLM-with-sg,formula_KRbCdHg_gen_5688_relaxed__1_relaxed.cif,-0.0001513958,1.2702772156742198e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbCdHg_gen_5688_relaxed__1_relaxed.cif,-0.21711908,KRbCdHg_gen_5688_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_La2Sc3_gen_780_relaxed__1_relaxed.cif,-0.0018395074,-0.7099370794821896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sc3_gen_780_relaxed__1_relaxed.cif,0.03902711,La2Sc3_gen_780_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K3AgO2_gen_1865_relaxed__1_relaxed.cif,-0.0018889271,-1.395065702419239e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3AgO2_gen_1865_relaxed__1_relaxed.cif,-0.97729874,K3AgO2_gen_1865_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La3Tb(NdAs3)2_gen_5524_relaxed__1_relaxed.cif,-0.0012054294,-3.308669559340619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tb(NdAs3)2_gen_5524_relaxed__1_relaxed.cif,-1.215711,La3Tb(NdAs3)2_gen_5524_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_K3Nd(BiTe3)2_gen_931_relaxed__1_relaxed.cif,0.9999473,-4.385148855696013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Nd(BiTe3)2_gen_931_relaxed__1_relaxed.cif,-1.0756333,K3Nd(BiTe3)2_gen_931_relaxed__1,3.0,1.632993161855452
CrystalLLM-with-sg,formula_La2Ga_gen_8574_relaxed__1_relaxed.cif,-0.00023148209,-1.1644739408330786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ga_gen_8574_relaxed__1_relaxed.cif,-0.48645455,La2Ga_gen_8574_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_KNa2(BiAu)2_gen_2251_relaxed__1_relaxed.cif,0.0013905466,-3.605332613963717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2(BiAu)2_gen_2251_relaxed__1_relaxed.cif,0.15119138,KNa2(BiAu)2_gen_2251_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_La4TlIr_gen_10511_relaxed__1_relaxed.cif,-6.3441694e-05,-6.40114363116686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4TlIr_gen_10511_relaxed__1_relaxed.cif,-0.5665506,La4TlIr_gen_10511_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_KTeO4_gen_167_relaxed__1_relaxed.cif,0.99931407,-3.459681251041588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTeO4_gen_167_relaxed__1_relaxed.cif,-1.3855753,KTeO4_gen_167_relaxed__1,1.8333333333333333,1.0671873729054748
CrystalLLM-with-sg,formula_La6AlTl2_gen_5797_relaxed__1_relaxed.cif,-8.241087e-05,-3.3961090816741506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La6AlTl2_gen_5797_relaxed__1_relaxed.cif,-0.23801303,La6AlTl2_gen_5797_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_K4Br7_gen_6405_relaxed__1_relaxed.cif,0.99800444,-8.779431249408659e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Br7_gen_6405_relaxed__1_relaxed.cif,-1.3829226,K4Br7_gen_6405_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_K2NaHgBr7_gen_9938_relaxed__1_relaxed.cif,0.9980681,-0.4410733417870768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaHgBr7_gen_9938_relaxed__1_relaxed.cif,-1.4558434,K2NaHgBr7_gen_9938_relaxed__1,3.111111111111111,1.8525924445036743
CrystalLLM-with-sg,formula_La2NdInO_gen_3389_relaxed__1_relaxed.cif,0.00041089952,-1.408285011394524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NdInO_gen_3389_relaxed__1_relaxed.cif,-1.3862723,La2NdInO_gen_3389_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_La2AgAu2S7_gen_7802_relaxed__1_relaxed.cif,0.9996903,-0.5194945937032913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2AgAu2S7_gen_7802_relaxed__1_relaxed.cif,-1.189722,La2AgAu2S7_gen_7802_relaxed__1,2.4166666666666665,1.6562172428626496
CrystalLLM-with-sg,formula_K2PtF12_gen_4977_relaxed__1_relaxed.cif,0.9989929,-1.121022257978585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2PtF12_gen_4977_relaxed__1_relaxed.cif,-1.6967411,K2PtF12_gen_4977_relaxed__1,1.8666666666666667,1.7461067804945054
CrystalLLM-with-sg,formula_La4IrBr5_gen_10704_relaxed__1_relaxed.cif,-0.00038138404,-1.1942567332307552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4IrBr5_gen_10704_relaxed__1_relaxed.cif,-1.7369578,La4IrBr5_gen_10704_relaxed__1,3.7142857142857144,2.3733211036908783
CrystalLLM-with-sg,formula_KLiAgBr3_gen_6198_relaxed__1_relaxed.cif,1.0005305,-1.1089484409400878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLiAgBr3_gen_6198_relaxed__1_relaxed.cif,-1.4607304,KLiAgBr3_gen_6198_relaxed__1,2.8333333333333335,1.2133516482134197
CrystalLLM-with-sg,formula_K2TlIn2_gen_5007_relaxed__1_relaxed.cif,-0.0017161295,-0.8386734509715656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2TlIn2_gen_5007_relaxed__1_relaxed.cif,-0.14965343,K2TlIn2_gen_5007_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_La3(MgBi)2_gen_2875_relaxed__1_relaxed.cif,-0.0011170022,-6.175981513515972e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3(MgBi)2_gen_2875_relaxed__1_relaxed.cif,-1.0205983,La3(MgBi)2_gen_2875_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_KNa2RuF8_gen_11952_relaxed__1_relaxed.cif,0.002067145,-4.139608083485936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2RuF8_gen_11952_relaxed__1_relaxed.cif,-2.2803717,KNa2RuF8_gen_11952_relaxed__1,2.909090909090909,3.1175323999058637
CrystalLLM-with-sg,formula_K4RbNaPt_gen_7188_relaxed__1_relaxed.cif,-0.00027438626,-0.4627214728720637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4RbNaPt_gen_7188_relaxed__1_relaxed.cif,-0.43540916,K4RbNaPt_gen_7188_relaxed__1,2.6666666666666665,0.8498365855987975
CrystalLLM-with-sg,formula_KRb2Ni3F12_gen_5507_relaxed__1_relaxed.cif,0.070508584,-9.312097098695393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2Ni3F12_gen_5507_relaxed__1_relaxed.cif,-1.4634422,KRb2Ni3F12_gen_5507_relaxed__1,3.6,3.555277766926235
CrystalLLM-with-sg,formula_La3Pr(DyTe3)2_gen_11853_relaxed__1_relaxed.cif,0.9911177,-2.1491265400581585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Pr(DyTe3)2_gen_11853_relaxed__1_relaxed.cif,-1.0607626,La3Pr(DyTe3)2_gen_11853_relaxed__1,2.8,1.9390719429665315
CrystalLLM-with-sg,formula_KTaBr6_gen_5618_relaxed__1_relaxed.cif,-0.0010971911,-1.2404345797258916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTaBr6_gen_5618_relaxed__1_relaxed.cif,-0.73202896,KTaBr6_gen_5618_relaxed__1,3.0,1.3228756555322954
CrystalLLM-with-sg,formula_K2InSbTe4_gen_3681_relaxed__1_relaxed.cif,-0.0003240332,-1.695669909704673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2InSbTe4_gen_3681_relaxed__1_relaxed.cif,-0.6529617,K2InSbTe4_gen_3681_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_La2(SmY)7_gen_4557_relaxed__1_relaxed.cif,-0.00013945624,-0.2943390373767443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2(SmY)7_gen_4557_relaxed__1_relaxed.cif,0.054804027,La2(SmY)7_gen_4557_relaxed__1,6.333333333333333,3.0912061651652345
CrystalLLM-with-sg,formula_K3Ho2BiS6_gen_9466_relaxed__1_relaxed.cif,-0.00069762394,-5.549954173368619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Ho2BiS6_gen_9466_relaxed__1_relaxed.cif,-0.7518753,K3Ho2BiS6_gen_9466_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_La2CoAu_gen_3974_relaxed__1_relaxed.cif,-0.0005819872,-0.066524143755088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2CoAu_gen_3974_relaxed__1_relaxed.cif,-0.5014409,La2CoAu_gen_3974_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_La3Ga6Ni2O_gen_4952_relaxed__1_relaxed.cif,0.99938977,-0.6557516632916812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Ga6Ni2O_gen_4952_relaxed__1_relaxed.cif,-2.7327366,La3Ga6Ni2O_gen_4952_relaxed__1,3.0,1.2018504251546631
CrystalLLM-with-sg,formula_K2CrAgCl6_gen_3318_relaxed__1_relaxed.cif,-0.0010369793,-0.069189955992597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CrAgCl6_gen_3318_relaxed__1_relaxed.cif,1.8069462,K2CrAgCl6_gen_3318_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La2SmDy3_gen_9376_relaxed__1_relaxed.cif,-0.0007551536,-0.0234583852274127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2SmDy3_gen_9376_relaxed__1_relaxed.cif,0.028259233,La2SmDy3_gen_9376_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_La2Ge4Ir3Ru_gen_6330_relaxed__1_relaxed.cif,-8.7849796e-05,-7.638868866687726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ge4Ir3Ru_gen_6330_relaxed__1_relaxed.cif,-0.73859036,La2Ge4Ir3Ru_gen_6330_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_La4Cu3Pd_gen_8951_relaxed__1_relaxed.cif,-0.0006332174,-0.7456505232845898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Cu3Pd_gen_8951_relaxed__1_relaxed.cif,-0.36794615,La4Cu3Pd_gen_8951_relaxed__1,3.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_La2ErTmSb4_gen_5104_relaxed__1_relaxed.cif,-0.0008878745,-5.883999433835247e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2ErTmSb4_gen_5104_relaxed__1_relaxed.cif,-1.2574623,La2ErTmSb4_gen_5104_relaxed__1,6.25,0.4330127018922193
CrystalLLM-with-sg,formula_K6Na2Hg3_gen_312_relaxed__1_relaxed.cif,-0.0026902184,-9.38442713885574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K6Na2Hg3_gen_312_relaxed__1_relaxed.cif,-0.24626087,K6Na2Hg3_gen_312_relaxed__1,3.7777777777777777,1.0304020550550783
CrystalLLM-with-sg,formula_KRbRhF6_gen_4667_relaxed__1_relaxed.cif,4.9635768e-05,-1.7758877816502542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbRhF6_gen_4667_relaxed__1_relaxed.cif,-2.4586506,KRbRhF6_gen_4667_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_La(SnPd)2_gen_2049_relaxed__1_relaxed.cif,0.0002733916,-0.3422710101143776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(SnPd)2_gen_2049_relaxed__1_relaxed.cif,-0.79915226,La(SnPd)2_gen_2049_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_La(ZnCd)2_gen_1678_relaxed__1_relaxed.cif,-0.00057381764,-1.2774569799983165e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(ZnCd)2_gen_1678_relaxed__1_relaxed.cif,-0.32375258,La(ZnCd)2_gen_1678_relaxed__1,6.4,1.8547236990991407
CrystalLLM-with-sg,formula_KTl7Pb5_gen_2760_relaxed__1_relaxed.cif,0.0015298128,-7.247254577146082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl7Pb5_gen_2760_relaxed__1_relaxed.cif,-0.06217274,KTl7Pb5_gen_2760_relaxed__1,9.88888888888889,2.3778816176702997
CrystalLLM-with-sg,formula_La3NdY2_gen_10308_relaxed__1_relaxed.cif,-0.0008388981,-0.0132673627862141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3NdY2_gen_10308_relaxed__1_relaxed.cif,0.02486609,La3NdY2_gen_10308_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K2NaBe4InI12_gen_2877_relaxed__1_relaxed.cif,0.99795604,-0.0269982021684489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaBe4InI12_gen_2877_relaxed__1_relaxed.cif,-1.3126298,K2NaBe4InI12_gen_2877_relaxed__1,2.210526315789474,1.5071390592922478
CrystalLLM-with-sg,formula_KNa2Mn2Hg3F12_gen_11554_relaxed__1_relaxed.cif,1.0000714,-0.0728691007960408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2Mn2Hg3F12_gen_11554_relaxed__1_relaxed.cif,-2.2668428,KNa2Mn2Hg3F12_gen_11554_relaxed__1,3.0,1.3743685418725535
CrystalLLM-with-sg,formula_K4Au_gen_4246_relaxed__1_relaxed.cif,-0.0034477487,-0.0155136834273029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Au_gen_4246_relaxed__1_relaxed.cif,-0.12655698,K4Au_gen_4246_relaxed__1,4.75,2.8613807855648994
CrystalLLM-with-sg,formula_KNa2Sr_gen_5894_relaxed__1_relaxed.cif,-0.003415957,-0.4155717742311509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2Sr_gen_5894_relaxed__1_relaxed.cif,-0.15805711,KNa2Sr_gen_5894_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_KCu2As2Pb_gen_2968_relaxed__1_relaxed.cif,0.9896152,-1.038235982393111e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCu2As2Pb_gen_2968_relaxed__1_relaxed.cif,-0.25826025,KCu2As2Pb_gen_2968_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_KAlTe2_gen_4121_relaxed__1_relaxed.cif,0.9964286,-0.9108666458115352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAlTe2_gen_4121_relaxed__1_relaxed.cif,-0.6094352,KAlTe2_gen_4121_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_KCd2Ag_gen_11837_relaxed__1_relaxed.cif,-0.0019660182,-1.3928519149206933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCd2Ag_gen_11837_relaxed__1_relaxed.cif,-0.070125744,KCd2Ag_gen_11837_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_K2Cd7_gen_3847_relaxed__1_relaxed.cif,-0.0026583672,-0.9040886085691774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Cd7_gen_3847_relaxed__1_relaxed.cif,-0.11573748,K2Cd7_gen_3847_relaxed__1,6.0,1.0954451150103321
CrystalLLM-with-sg,formula_La3(TmGa)4_gen_9554_relaxed__1_relaxed.cif,-0.0007318109,-1.1923259536741354e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3(TmGa)4_gen_9554_relaxed__1_relaxed.cif,-0.4954957,La3(TmGa)4_gen_9554_relaxed__1,5.2,3.4292856398964493
CrystalLLM-with-sg,formula_La13Pr4Pb_gen_6644_relaxed__1_relaxed.cif,-0.0009375587,-0.0439049357056304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La13Pr4Pb_gen_6644_relaxed__1_relaxed.cif,-0.57014465,La13Pr4Pb_gen_6644_relaxed__1,5.75,1.479019945774904
CrystalLLM-with-sg,formula_K8(AgO)3_gen_1126_relaxed__1_relaxed.cif,0.99724853,-0.4014162647716678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K8(AgO)3_gen_1126_relaxed__1_relaxed.cif,-1.0809942,K8(AgO)3_gen_1126_relaxed__1,2.0,1.0690449676496976
CrystalLLM-with-sg,formula_KRb2LuF6_gen_295_relaxed__1_relaxed.cif,0.999696,-2.3759499609045585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2LuF6_gen_295_relaxed__1_relaxed.cif,-3.6477997,KRb2LuF6_gen_295_relaxed__1,4.2,4.354308211415448
CrystalLLM-with-sg,formula_La2PrCu2_gen_5931_relaxed__1_relaxed.cif,-0.0004113242,-0.7696761191248354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2PrCu2_gen_5931_relaxed__1_relaxed.cif,-0.18035187,La2PrCu2_gen_5931_relaxed__1,4.833333333333333,1.9930434571835662
CrystalLLM-with-sg,formula_K2TbMn(CdTe3)2_gen_9292_relaxed__1_relaxed.cif,0.99869394,-0.6331184495651433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2TbMn(CdTe3)2_gen_9292_relaxed__1_relaxed.cif,-0.92375255,K2TbMn(CdTe3)2_gen_9292_relaxed__1,3.272727272727273,1.8136306675690912
CrystalLLM-with-sg,formula_La2TbY3_gen_11305_relaxed__1_relaxed.cif,2.6248395e-05,-0.2629258201464792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2TbY3_gen_11305_relaxed__1_relaxed.cif,0.02164349,La2TbY3_gen_11305_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K3Cd_gen_11170_relaxed__1_relaxed.cif,0.9973215,-0.7438495708094454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Cd_gen_11170_relaxed__1_relaxed.cif,0.0057768375,K3Cd_gen_11170_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-with-sg,formula_La11Pr3ZnPd5_gen_4444_relaxed__1_relaxed.cif,-0.000748422,-0.0270099083721633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La11Pr3ZnPd5_gen_4444_relaxed__1_relaxed.cif,-0.7901101,La11Pr3ZnPd5_gen_4444_relaxed__1,5.5,2.0615528128088303
CrystalLLM-with-sg,formula_K3Dy2MnS6_gen_6449_relaxed__1_relaxed.cif,0.77434766,-1.862992392696403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Dy2MnS6_gen_6449_relaxed__1_relaxed.cif,-1.5365156,K3Dy2MnS6_gen_6449_relaxed__1,2.4285714285714284,1.5907898179514348
CrystalLLM-with-sg,formula_La2MgTi3Mn2O12_gen_8508_relaxed__1_relaxed.cif,0.99908745,-0.2535709031088347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2MgTi3Mn2O12_gen_8508_relaxed__1_relaxed.cif,-3.1942227,La2MgTi3Mn2O12_gen_8508_relaxed__1,2.473684210526316,1.0939268258329753
CrystalLLM-with-sg,formula_KRb_gen_10435_relaxed__1_relaxed.cif,-0.0034843124,-0.1008757750318841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb_gen_10435_relaxed__1_relaxed.cif,-0.001987502,KRb_gen_10435_relaxed__1,3.875,1.165922381636102
CrystalLLM-with-sg,formula_K2DySnS4_gen_6208_relaxed__1_relaxed.cif,0.80316997,-3.0874769340998345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2DySnS4_gen_6208_relaxed__1_relaxed.cif,-1.5158895,K2DySnS4_gen_6208_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_K2SrMgI6_gen_7673_relaxed__1_relaxed.cif,0.99938095,-0.912904978676877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2SrMgI6_gen_7673_relaxed__1_relaxed.cif,-1.2003175,K2SrMgI6_gen_7673_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_La5Nd_gen_6575_relaxed__1_relaxed.cif,-0.00068893284,-0.4562992496470384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Nd_gen_6575_relaxed__1_relaxed.cif,0.01783353,La5Nd_gen_6575_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La6Co2AuCl3_gen_3877_relaxed__1_relaxed.cif,0.0010645725,-1.5294086761495156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La6Co2AuCl3_gen_3877_relaxed__1_relaxed.cif,-1.8792199,La6Co2AuCl3_gen_3877_relaxed__1,6.0,1.8027756377319946
CrystalLLM-with-sg,formula_KNi(SeO3)2_gen_6814_relaxed__1_relaxed.cif,0.99925876,-0.1595141424673274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNi(SeO3)2_gen_6814_relaxed__1_relaxed.cif,-1.0014418,KNi(SeO3)2_gen_6814_relaxed__1,2.111111111111111,1.7603310575283178
CrystalLLM-with-sg,formula_La5Os2_gen_705_relaxed__1_relaxed.cif,-0.0013609901,-0.73428914071785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Os2_gen_705_relaxed__1_relaxed.cif,-0.15540513,La5Os2_gen_705_relaxed__1,2.909090909090909,1.378704626191191
CrystalLLM-with-sg,formula_KLiCrF6_gen_1150_relaxed__1_relaxed.cif,0.99988127,-4.587729958606108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLiCrF6_gen_1150_relaxed__1_relaxed.cif,-2.5849578,KLiCrF6_gen_1150_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_KRb(Tl4Pb)2_gen_4278_relaxed__1_relaxed.cif,0.9985378,-0.5477043359845518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb(Tl4Pb)2_gen_4278_relaxed__1_relaxed.cif,-0.5298874,KRb(Tl4Pb)2_gen_4278_relaxed__1,3.230769230769231,1.186711432349347
CrystalLLM-with-sg,formula_K3Dy2ScS6_gen_7045_relaxed__1_relaxed.cif,-0.0009313151,-4.732362273040342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Dy2ScS6_gen_7045_relaxed__1_relaxed.cif,-1.9011285,K3Dy2ScS6_gen_7045_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_K(TlSe)4_gen_10345_relaxed__1_relaxed.cif,0.15397139,-1.8590372946277405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(TlSe)4_gen_10345_relaxed__1_relaxed.cif,-0.4944871,K(TlSe)4_gen_10345_relaxed__1,4.4,0.7999999999999999
CrystalLLM-with-sg,formula_La3Nd3Sm_gen_6494_relaxed__1_relaxed.cif,-0.0005332306,-0.0223166754374962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Nd3Sm_gen_6494_relaxed__1_relaxed.cif,0.027203321,La3Nd3Sm_gen_6494_relaxed__1,11.6,0.4898979485566356
CrystalLLM-with-sg,formula_La5Cu2_gen_6928_relaxed__1_relaxed.cif,-0.0005725175,-1.3889494106528115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Cu2_gen_6928_relaxed__1_relaxed.cif,-0.06190624,La5Cu2_gen_6928_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_La5Hg3Bi_gen_6057_relaxed__1_relaxed.cif,-0.0015516281,-0.5517466051516795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Hg3Bi_gen_6057_relaxed__1_relaxed.cif,-0.45489523,La5Hg3Bi_gen_6057_relaxed__1,5.3076923076923075,1.4876215081395168
CrystalLLM-with-sg,formula_K2NbOsO6_gen_7544_relaxed__1_relaxed.cif,0.120448455,-3.347324674514584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NbOsO6_gen_7544_relaxed__1_relaxed.cif,0.00563398,K2NbOsO6_gen_7544_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_La3Sm6Dy2In_gen_3322_relaxed__1_relaxed.cif,0.00020057335,-1.1239336485453349e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Sm6Dy2In_gen_3322_relaxed__1_relaxed.cif,-0.45863792,La3Sm6Dy2In_gen_3322_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La11In2Ir3_gen_3736_relaxed__1_relaxed.cif,0.00021752715,-0.2902469734101352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La11In2Ir3_gen_3736_relaxed__1_relaxed.cif,-0.64305186,La11In2Ir3_gen_3736_relaxed__1,2.3125,1.4456291882775472
CrystalLLM-with-sg,formula_KInGa_gen_9230_relaxed__1_relaxed.cif,-0.002058696,-4.0244017209786015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KInGa_gen_9230_relaxed__1_relaxed.cif,-0.13161126,KInGa_gen_9230_relaxed__1,5.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_La4S3Cl_gen_2942_relaxed__1_relaxed.cif,0.001133062,-4.9152936619621134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4S3Cl_gen_2942_relaxed__1_relaxed.cif,-2.4497755,La4S3Cl_gen_2942_relaxed__1,6.8,2.4
CrystalLLM-with-sg,formula_La2Sm5Er_gen_3302_relaxed__1_relaxed.cif,-0.0007120669,-0.1278993659087879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sm5Er_gen_3302_relaxed__1_relaxed.cif,0.11128092,La2Sm5Er_gen_3302_relaxed__1,8.428571428571429,1.5907898179514348
CrystalLLM-with-sg,formula_KRb2Au_gen_8763_relaxed__1_relaxed.cif,-0.001368735,-0.031845649780347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2Au_gen_8763_relaxed__1_relaxed.cif,-0.29526705,KRb2Au_gen_8763_relaxed__1,4.428571428571429,2.381904571504724
CrystalLLM-with-sg,formula_KAs_gen_11763_relaxed__1_relaxed.cif,-0.0040990002,-2.020832120687833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAs_gen_11763_relaxed__1_relaxed.cif,-0.3113835,KAs_gen_11763_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_La2AgPd_gen_9538_relaxed__1_relaxed.cif,-0.00068265945,-0.7698683973841396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2AgPd_gen_9538_relaxed__1_relaxed.cif,-0.5378407,La2AgPd_gen_9538_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_KCoF4_gen_0_relaxed__1_relaxed.cif,1.0008254,-0.9091853284415714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCoF4_gen_0_relaxed__1_relaxed.cif,-2.496089,KCoF4_gen_0_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_La5PrDy3_gen_5918_relaxed__1_relaxed.cif,-0.00042095035,-0.0437759927767119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5PrDy3_gen_5918_relaxed__1_relaxed.cif,0.111040056,La5PrDy3_gen_5918_relaxed__1,5.875,1.6909686573085854
CrystalLLM-with-sg,formula_La3IrCl4_gen_4672_relaxed__1_relaxed.cif,0.16841778,-0.1272840047024042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3IrCl4_gen_4672_relaxed__1_relaxed.cif,-2.2844577,La3IrCl4_gen_4672_relaxed__1,3.125,1.165922381636102
CrystalLLM-with-sg,formula_La2(DyHo)7_gen_9090_relaxed__1_relaxed.cif,-0.00070569664,-0.0155942522699824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2(DyHo)7_gen_9090_relaxed__1_relaxed.cif,0.072274655,La2(DyHo)7_gen_9090_relaxed__1,7.4,2.764054992217051
CrystalLLM-with-sg,formula_K3Li(HfTe3)2_gen_10742_relaxed__1_relaxed.cif,0.9990686,-9.231089854262535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Li(HfTe3)2_gen_10742_relaxed__1_relaxed.cif,-0.71786845,K3Li(HfTe3)2_gen_10742_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_K2Sr7Pd2Au_gen_3756_relaxed__1_relaxed.cif,-0.00072095916,-0.4814747263763463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Sr7Pd2Au_gen_3756_relaxed__1_relaxed.cif,-0.48085985,K2Sr7Pd2Au_gen_3756_relaxed__1,3.8333333333333335,2.034425935955617
CrystalLLM-with-sg,formula_La2Er9Tm7_gen_4902_relaxed__1_relaxed.cif,-0.00064906105,-0.4003346132490454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Er9Tm7_gen_4902_relaxed__1_relaxed.cif,-0.0008382797,La2Er9Tm7_gen_4902_relaxed__1,11.857142857142858,0.34992710611188255
CrystalLLM-with-sg,formula_KSrFeO3_gen_10880_relaxed__1_relaxed.cif,0.9978026,-2.576131521953365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSrFeO3_gen_10880_relaxed__1_relaxed.cif,-2.1780512,KSrFeO3_gen_10880_relaxed__1,2.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_K2RuBrO5_gen_6313_relaxed__1_relaxed.cif,0.99730575,-0.1827567740686226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RuBrO5_gen_6313_relaxed__1_relaxed.cif,-1.0053971,K2RuBrO5_gen_6313_relaxed__1,2.111111111111111,1.594744454934147
CrystalLLM-with-sg,formula_La2ZnCd_gen_9614_relaxed__1_relaxed.cif,-0.0008707829,-9.576520768686833e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2ZnCd_gen_9614_relaxed__1_relaxed.cif,-0.33021364,La2ZnCd_gen_9614_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_KErSe2_gen_6817_relaxed__1_relaxed.cif,0.99953794,-7.097374937157157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KErSe2_gen_6817_relaxed__1_relaxed.cif,-1.921119,KErSe2_gen_6817_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_K3BaNa2_gen_5608_relaxed__1_relaxed.cif,-0.004303016,-0.0415588222504756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3BaNa2_gen_5608_relaxed__1_relaxed.cif,-0.08919558,K3BaNa2_gen_5608_relaxed__1,6.75,1.7853571071357126
CrystalLLM-with-sg,formula_KBr9_gen_7780_relaxed__1_relaxed.cif,0.9976131,-0.0561632335524919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBr9_gen_7780_relaxed__1_relaxed.cif,-0.7734735,KBr9_gen_7780_relaxed__1,2.0,1.4907119849998598
CrystalLLM-with-sg,formula_La2YInO_gen_8605_relaxed__1_relaxed.cif,-0.00092847645,-19.318566547638746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2YInO_gen_8605_relaxed__1_relaxed.cif,-1.3977307,La2YInO_gen_8605_relaxed__1,4.8,2.1664102412362563
CrystalLLM-with-sg,formula_K3Er2TlS6_gen_2215_relaxed__1_relaxed.cif,0.99840987,-4.803127035480111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Er2TlS6_gen_2215_relaxed__1_relaxed.cif,-0.7451972,K3Er2TlS6_gen_2215_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_K5Er3S8_gen_6426_relaxed__1_relaxed.cif,1.000332,-0.5779737451934762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Er3S8_gen_6426_relaxed__1_relaxed.cif,-1.3773426,K5Er3S8_gen_6426_relaxed__1,2.7142857142857144,1.749635530559413
CrystalLLM-with-sg,formula_La5Nd4In2Co_gen_4035_relaxed__1_relaxed.cif,-0.0006079227,-0.0275492051037216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Nd4In2Co_gen_4035_relaxed__1_relaxed.cif,-0.1870938,La5Nd4In2Co_gen_4035_relaxed__1,1.4,0.48989794855663565
CrystalLLM-with-sg,formula_La2Nd3Co2_gen_4894_relaxed__1_relaxed.cif,-0.00069534406,-2.339030762915969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Nd3Co2_gen_4894_relaxed__1_relaxed.cif,-0.04490304,La2Nd3Co2_gen_4894_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_K(InBi)2_gen_4496_relaxed__1_relaxed.cif,0.0030839816,-0.1729801651914006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(InBi)2_gen_4496_relaxed__1_relaxed.cif,-0.20824718,K(InBi)2_gen_4496_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_K3Rb5Hg2Au2O_gen_9584_relaxed__1_relaxed.cif,0.99668396,-3.4393506328623418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Rb5Hg2Au2O_gen_9584_relaxed__1_relaxed.cif,-1.2142369,K3Rb5Hg2Au2O_gen_9584_relaxed__1,2.0714285714285716,1.1627728997214077
CrystalLLM-with-sg,formula_K3Nd2SnSe6_gen_1544_relaxed__1_relaxed.cif,0.003091678,-5.164107349761684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Nd2SnSe6_gen_1544_relaxed__1_relaxed.cif,-0.9591193,K3Nd2SnSe6_gen_1544_relaxed__1,5.142857142857143,0.6388765649999398
CrystalLLM-with-sg,formula_La2InIr_gen_3571_relaxed__1_relaxed.cif,-0.00077548623,-1.2936275444590062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2InIr_gen_3571_relaxed__1_relaxed.cif,-0.5865595,La2InIr_gen_3571_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_K2In3Pb_gen_613_relaxed__1_relaxed.cif,-0.0011832155,-0.7116468308913352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2In3Pb_gen_613_relaxed__1_relaxed.cif,-0.14920211,K2In3Pb_gen_613_relaxed__1,3.5,2.5
CrystalLLM-with-sg,formula_KNaHg6_gen_10894_relaxed__1_relaxed.cif,-0.0024357885,-0.3570449765889798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNaHg6_gen_10894_relaxed__1_relaxed.cif,-0.2583392,KNaHg6_gen_10894_relaxed__1,6.4,2.9393876913398134
CrystalLLM-with-sg,formula_K2RbLi2OsO6_gen_9272_relaxed__1_relaxed.cif,0.05911313,-0.6037258333064133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RbLi2OsO6_gen_9272_relaxed__1_relaxed.cif,-1.2480341,K2RbLi2OsO6_gen_9272_relaxed__1,2.6666666666666665,1.7480147469502527
CrystalLLM-with-sg,formula_KYS2_gen_6212_relaxed__1_relaxed.cif,0.9962828,-1.7547571083945406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KYS2_gen_6212_relaxed__1_relaxed.cif,-1.7873098,KYS2_gen_6212_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_La3TlIr_gen_6719_relaxed__1_relaxed.cif,-0.00021535158,-0.032311517492308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3TlIr_gen_6719_relaxed__1_relaxed.cif,-0.54420185,La3TlIr_gen_6719_relaxed__1,3.4,1.451436070471816
CrystalLLM-with-sg,formula_La2NdAl_gen_4048_relaxed__1_relaxed.cif,1.2293458e-05,-5.394946472934338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NdAl_gen_4048_relaxed__1_relaxed.cif,-0.16970482,La2NdAl_gen_4048_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_KHfSe2_gen_7454_relaxed__1_relaxed.cif,0.7952256,-1.7961132406038542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KHfSe2_gen_7454_relaxed__1_relaxed.cif,-0.54940176,KHfSe2_gen_7454_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_K2PbCl6_gen_2737_relaxed__1_relaxed.cif,-0.000824742,1.0583874491554241e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2PbCl6_gen_2737_relaxed__1_relaxed.cif,0.057248563,K2PbCl6_gen_2737_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La2Tb2Nd4Dy_gen_7888_relaxed__1_relaxed.cif,-0.0007200092,-0.0595858317426785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Tb2Nd4Dy_gen_7888_relaxed__1_relaxed.cif,0.1283898,La2Tb2Nd4Dy_gen_7888_relaxed__1,6.666666666666667,1.3743685418725538
CrystalLLM-with-sg,formula_La3Er2TmTe6_gen_5595_relaxed__1_relaxed.cif,0.005375944,-2.64319346638282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Er2TmTe6_gen_5595_relaxed__1_relaxed.cif,-1.4063451,La3Er2TmTe6_gen_5595_relaxed__1,2.5714285714285716,1.6781914463529615
CrystalLLM-with-sg,formula_K2Cd2In2SnHg3_gen_11769_relaxed__1_relaxed.cif,-0.0020229965,-0.7929370648274155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Cd2In2SnHg3_gen_11769_relaxed__1_relaxed.cif,-0.15975323,K2Cd2In2SnHg3_gen_11769_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_KRu2PbF14_gen_1531_relaxed__1_relaxed.cif,0.99953806,-1.0733948044588135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRu2PbF14_gen_1531_relaxed__1_relaxed.cif,-2.3060403,KRu2PbF14_gen_1531_relaxed__1,1.7777777777777777,1.6517854163687227
CrystalLLM-with-sg,formula_La2Sm6Y3Er_gen_7340_relaxed__1_relaxed.cif,0.00015956163,-2.472716709570632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sm6Y3Er_gen_7340_relaxed__1_relaxed.cif,0.35147223,La2Sm6Y3Er_gen_7340_relaxed__1,5.428571428571429,0.9035079029052514
CrystalLLM-with-sg,formula_K3TbCdTe4_gen_161_relaxed__1_relaxed.cif,0.99914134,-0.8744384641447253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3TbCdTe4_gen_161_relaxed__1_relaxed.cif,-1.0070244,K3TbCdTe4_gen_161_relaxed__1,2.4285714285714284,1.4982983545287878
CrystalLLM-with-sg,formula_K2Li2Y2Cl9_gen_5374_relaxed__1_relaxed.cif,1.0008494,-0.1078501248725013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Li2Y2Cl9_gen_5374_relaxed__1_relaxed.cif,-2.537034,K2Li2Y2Cl9_gen_5374_relaxed__1,2.4615384615384617,1.6462257353102072
CrystalLLM-with-sg,formula_K2Ba3In2_gen_8430_relaxed__1_relaxed.cif,-0.0023942143,-1.1740117579884946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Ba3In2_gen_8430_relaxed__1_relaxed.cif,-0.112580165,K2Ba3In2_gen_8430_relaxed__1,3.0,1.8708286933869707
CrystalLLM-with-sg,formula_K4Zn4GaS9_gen_11480_relaxed__1_relaxed.cif,0.9992063,-0.7570477944391235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Zn4GaS9_gen_11480_relaxed__1_relaxed.cif,-1.1555153,K4Zn4GaS9_gen_11480_relaxed__1,2.789473684210526,1.280581585325941
CrystalLLM-with-sg,formula_KInO2_gen_4654_relaxed__1_relaxed.cif,0.9991702,-3.7254015935296767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KInO2_gen_4654_relaxed__1_relaxed.cif,-1.8721367,KInO2_gen_4654_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_KCd4As3_gen_921_relaxed__1_relaxed.cif,-0.001039952,-0.0952877453087515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCd4As3_gen_921_relaxed__1_relaxed.cif,-0.25821462,KCd4As3_gen_921_relaxed__1,6.0,4.0
CrystalLLM-with-sg,formula_La2Sc(TlSe2)3_gen_4663_relaxed__1_relaxed.cif,0.0016812049,-2.8104537950574504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sc(TlSe2)3_gen_4663_relaxed__1_relaxed.cif,-1.0454471,La2Sc(TlSe2)3_gen_4663_relaxed__1,4.25,2.277608394786075
CrystalLLM-with-sg,formula_La3RuCl2_gen_7510_relaxed__1_relaxed.cif,-0.0016552806,-3.3865891206744845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3RuCl2_gen_7510_relaxed__1_relaxed.cif,-2.1945384,La3RuCl2_gen_7510_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_K2CuPd3F12_gen_8164_relaxed__1_relaxed.cif,1.0004219,-1.6932694434019466e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CuPd3F12_gen_8164_relaxed__1_relaxed.cif,-2.0508554,K2CuPd3F12_gen_8164_relaxed__1,2.7777777777777777,2.0153730163574504
CrystalLLM-with-sg,formula_La12Hg3Rh5_gen_10058_relaxed__1_relaxed.cif,-0.0007390566,-0.0489893289623912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La12Hg3Rh5_gen_10058_relaxed__1_relaxed.cif,-0.5962378,La12Hg3Rh5_gen_10058_relaxed__1,4.266666666666667,2.20504472113883
CrystalLLM-with-sg,formula_La2MgAg3_gen_200_relaxed__1_relaxed.cif,-0.00029152632,-2.398488141863008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2MgAg3_gen_200_relaxed__1_relaxed.cif,-0.14308727,La2MgAg3_gen_200_relaxed__1,3.6666666666666665,1.1055415967851334
CrystalLLM-with-sg,formula_KRb3O_gen_3180_relaxed__1_relaxed.cif,0.26697102,-1.341840526657893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb3O_gen_3180_relaxed__1_relaxed.cif,-1.081002,KRb3O_gen_3180_relaxed__1,4.4,0.7999999999999999
CrystalLLM-with-sg,formula_K5Cd3_gen_1834_relaxed__1_relaxed.cif,-0.003678456,-1.2869498360825512e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Cd3_gen_1834_relaxed__1_relaxed.cif,-0.013494819,K5Cd3_gen_1834_relaxed__1,3.2,2.4
CrystalLLM-with-sg,formula_K2CuAs2Pb_gen_2526_relaxed__1_relaxed.cif,0.00016080216,-3.703320683171001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CuAs2Pb_gen_2526_relaxed__1_relaxed.cif,-0.07787241,K2CuAs2Pb_gen_2526_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_La3PtRh_gen_837_relaxed__1_relaxed.cif,-0.0013344213,-8.22927769929562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3PtRh_gen_837_relaxed__1_relaxed.cif,-0.8315222,La3PtRh_gen_837_relaxed__1,4.2,0.9797958971132713
CrystalLLM-with-sg,formula_K2HoNi3F12_gen_8355_relaxed__1_relaxed.cif,0.99854386,-2.581400700260021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2HoNi3F12_gen_8355_relaxed__1_relaxed.cif,-3.1745927,K2HoNi3F12_gen_8355_relaxed__1,2.0,1.632993161855452
CrystalLLM-with-sg,formula_La2CuN2O_gen_2545_relaxed__1_relaxed.cif,-0.0014528856,-27.13530474772349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2CuN2O_gen_2545_relaxed__1_relaxed.cif,-0.9752134,La2CuN2O_gen_2545_relaxed__1,2.2222222222222223,1.227262335243029
CrystalLLM-with-sg,formula_KTlPb4_gen_7952_relaxed__1_relaxed.cif,0.0007794723,-4.6731335837512655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlPb4_gen_7952_relaxed__1_relaxed.cif,-0.09924165,KTlPb4_gen_7952_relaxed__1,6.0,0.5773502691896257
CrystalLLM-with-sg,formula_La2Ga4PdAu3_gen_5159_relaxed__1_relaxed.cif,-0.00034962222,-0.7439240629910782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ga4PdAu3_gen_5159_relaxed__1_relaxed.cif,-0.7639848,La2Ga4PdAu3_gen_5159_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_K3SrAg8_gen_4465_relaxed__1_relaxed.cif,-0.0009273328,-0.1232487401648861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3SrAg8_gen_4465_relaxed__1_relaxed.cif,-0.25314003,K3SrAg8_gen_4465_relaxed__1,5.333333333333333,1.6996731711975948
CrystalLLM-with-sg,formula_La3Al_gen_7178_relaxed__1_relaxed.cif,-0.0002277717,2.7680867391749173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Al_gen_7178_relaxed__1_relaxed.cif,-0.0929218,La3Al_gen_7178_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_La3AgRh_gen_7463_relaxed__1_relaxed.cif,0.0002264157,-6.848417466017445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3AgRh_gen_7463_relaxed__1_relaxed.cif,-0.45608008,La3AgRh_gen_7463_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_KHfAlS4_gen_6452_relaxed__1_relaxed.cif,1.0012923,-0.8062077231804282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KHfAlS4_gen_6452_relaxed__1_relaxed.cif,-1.6714911,KHfAlS4_gen_6452_relaxed__1,2.142857142857143,1.8844151368961315
CrystalLLM-with-sg,formula_K5Ag3Br11_gen_1929_relaxed__1_relaxed.cif,0.99879146,-0.0225141572637765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Ag3Br11_gen_1929_relaxed__1_relaxed.cif,-1.4335924,K5Ag3Br11_gen_1929_relaxed__1,3.0625,1.9833289565778038
CrystalLLM-with-sg,formula_La2Pd3Au7_gen_4724_relaxed__1_relaxed.cif,0.00015588105,-4.6361584206572014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Pd3Au7_gen_4724_relaxed__1_relaxed.cif,-0.7057241,La2Pd3Au7_gen_4724_relaxed__1,7.2,2.993325909419153
CrystalLLM-with-sg,formula_La2Nd4Bi3N2_gen_4036_relaxed__1_relaxed.cif,-0.00050824136,-0.8009962193330612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Nd4Bi3N2_gen_4036_relaxed__1_relaxed.cif,0.019103438,La2Nd4Bi3N2_gen_4036_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_KCdIn2_gen_10516_relaxed__1_relaxed.cif,-0.0033761412,-1.3285749269196168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCdIn2_gen_10516_relaxed__1_relaxed.cif,0.032908365,KCdIn2_gen_10516_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-with-sg,formula_La11Pr3Ga2_gen_832_relaxed__1_relaxed.cif,-6.631762e-05,-0.0499644108960676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La11Pr3Ga2_gen_832_relaxed__1_relaxed.cif,-0.44859523,La11Pr3Ga2_gen_832_relaxed__1,3.6923076923076925,1.3803352649943355
CrystalLLM-with-sg,formula_KTmCoF6_gen_9162_relaxed__1_relaxed.cif,1.000873,-0.2763265590985024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTmCoF6_gen_9162_relaxed__1_relaxed.cif,-3.4702775,KTmCoF6_gen_9162_relaxed__1,3.2222222222222223,2.042752923427804
CrystalLLM-with-sg,formula_KNa2CdAgI6_gen_11409_relaxed__1_relaxed.cif,0.9959278,-0.2964010030090472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2CdAgI6_gen_11409_relaxed__1_relaxed.cif,-0.9821496,KNa2CdAgI6_gen_11409_relaxed__1,2.2857142857142856,0.6998542122237652
CrystalLLM-with-sg,formula_K5Rb2InP2_gen_3198_relaxed__1_relaxed.cif,1.0006734,-0.6951144088802566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Rb2InP2_gen_3198_relaxed__1_relaxed.cif,-0.34591797,K5Rb2InP2_gen_3198_relaxed__1,4.25,2.8613807855648994
CrystalLLM-with-sg,formula_La2Sc4Ge3O2_gen_6328_relaxed__1_relaxed.cif,-0.0018894188,-5.083342373542191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sc4Ge3O2_gen_6328_relaxed__1_relaxed.cif,-1.3097527,La2Sc4Ge3O2_gen_6328_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_La3Tm2MnCu2S11_gen_11394_relaxed__1_relaxed.cif,0.00032849982,-0.0828022988921841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tm2MnCu2S11_gen_11394_relaxed__1_relaxed.cif,-1.9340674,La3Tm2MnCu2S11_gen_11394_relaxed__1,3.8333333333333335,1.950783318453271
CrystalLLM-with-sg,formula_La4IrRhCl2_gen_7921_relaxed__1_relaxed.cif,-0.0008466095,-2.000741864108968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4IrRhCl2_gen_7921_relaxed__1_relaxed.cif,-1.4715652,La4IrRhCl2_gen_7921_relaxed__1,4.0,1.3228756555322954
CrystalLLM-with-sg,formula_La2GaFeC_gen_3864_relaxed__1_relaxed.cif,-0.0005783774,-2.263424444056521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2GaFeC_gen_3864_relaxed__1_relaxed.cif,-0.29618824,La2GaFeC_gen_3864_relaxed__1,4.4,3.8262252939417984
CrystalLLM-with-sg,formula_La4Pr3Tl2N3_gen_4524_relaxed__1_relaxed.cif,-0.00066093355,-2.427171647895284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Pr3Tl2N3_gen_4524_relaxed__1_relaxed.cif,-1.0470164,La4Pr3Tl2N3_gen_4524_relaxed__1,2.5,1.5811388300841898
CrystalLLM-with-sg,formula_K3Tb(CeTe3)2_gen_5333_relaxed__1_relaxed.cif,-0.0030178875,-7.450788578434449e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Tb(CeTe3)2_gen_5333_relaxed__1_relaxed.cif,-0.9253918,K3Tb(CeTe3)2_gen_5333_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_K3Cu6Se7_gen_11441_relaxed__1_relaxed.cif,0.99939466,-0.0415230751670742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Cu6Se7_gen_11441_relaxed__1_relaxed.cif,-0.6378627,K3Cu6Se7_gen_11441_relaxed__1,3.2142857142857144,1.1450871101343856
CrystalLLM-with-sg,formula_K2NaCl3_gen_2066_relaxed__1_relaxed.cif,0.9992088,-1.0432666997845803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaCl3_gen_2066_relaxed__1_relaxed.cif,-2.0917087,K2NaCl3_gen_2066_relaxed__1,3.0,1.8708286933869707
CrystalLLM-with-sg,formula_La4NdHo3_gen_4078_relaxed__1_relaxed.cif,-0.00063956156,-0.0261335701437997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4NdHo3_gen_4078_relaxed__1_relaxed.cif,0.123883456,La4NdHo3_gen_4078_relaxed__1,6.857142857142857,0.6388765649999398
CrystalLLM-with-sg,formula_K2BaCuO3_gen_7899_relaxed__1_relaxed.cif,0.9981501,-0.1413391296615203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BaCuO3_gen_7899_relaxed__1_relaxed.cif,-1.5407264,K2BaCuO3_gen_7899_relaxed__1,3.25,1.920286436967152
CrystalLLM-with-sg,formula_KTm2Br6_gen_7959_relaxed__1_relaxed.cif,0.9964113,-0.5280748851859695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTm2Br6_gen_7959_relaxed__1_relaxed.cif,-1.5162225,KTm2Br6_gen_7959_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-with-sg,formula_La5CeTl2In_gen_3342_relaxed__1_relaxed.cif,7.489696e-05,-0.0949746739144255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5CeTl2In_gen_3342_relaxed__1_relaxed.cif,-0.29198784,La5CeTl2In_gen_3342_relaxed__1,4.0,0.816496580927726
CrystalLLM-with-sg,formula_KZrTlS3_gen_348_relaxed__1_relaxed.cif,1.0006318,-1.3043591551288236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KZrTlS3_gen_348_relaxed__1_relaxed.cif,-1.5018318,KZrTlS3_gen_348_relaxed__1,3.0,1.5275252316519468
CrystalLLM-with-sg,formula_K3Sb2_gen_8042_relaxed__1_relaxed.cif,1.004383,-0.5151239299827054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Sb2_gen_8042_relaxed__1_relaxed.cif,-0.5500374,K3Sb2_gen_8042_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_KBa2_gen_10376_relaxed__1_relaxed.cif,-0.0029190108,-0.0101009702990591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa2_gen_10376_relaxed__1_relaxed.cif,-0.09459348,KBa2_gen_10376_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_K2LiHgBr4_gen_10584_relaxed__1_relaxed.cif,0.998181,-0.0278382392023333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2LiHgBr4_gen_10584_relaxed__1_relaxed.cif,-1.5283929,K2LiHgBr4_gen_10584_relaxed__1,2.3529411764705883,1.081457430050014
CrystalLLM-with-sg,formula_K2BaCaP2_gen_11722_relaxed__1_relaxed.cif,1.0003687,-0.1067314919575736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BaCaP2_gen_11722_relaxed__1_relaxed.cif,-2.4070227,K2BaCaP2_gen_11722_relaxed__1,2.2,1.16619037896906
CrystalLLM-with-sg,formula_K5CuSnHgBr10_gen_5791_relaxed__1_relaxed.cif,0.99829507,-0.0509619799333185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5CuSnHgBr10_gen_5791_relaxed__1_relaxed.cif,-1.4146293,K5CuSnHgBr10_gen_5791_relaxed__1,2.8125,1.2854352375751958
CrystalLLM-with-sg,formula_K2SrGeTe4_gen_9504_relaxed__1_relaxed.cif,0.9986557,-1.07336738966854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2SrGeTe4_gen_9504_relaxed__1_relaxed.cif,-1.1198745,K2SrGeTe4_gen_9504_relaxed__1,3.2,2.4
CrystalLLM-with-sg,formula_K3I2O7_gen_8424_relaxed__1_relaxed.cif,1.0164773,-0.0922647038286051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3I2O7_gen_8424_relaxed__1_relaxed.cif,-1.259233,K3I2O7_gen_8424_relaxed__1,2.0833333333333335,1.7539637649874327
CrystalLLM-with-sg,formula_K3Sm2ErTe6_gen_9026_relaxed__1_relaxed.cif,0.9986459,-1.5379283096278673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Sm2ErTe6_gen_9026_relaxed__1_relaxed.cif,-1.1585172,K3Sm2ErTe6_gen_9026_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_KMgZnSn2_gen_2345_relaxed__1_relaxed.cif,0.0006265007,-0.1822184134448506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMgZnSn2_gen_2345_relaxed__1_relaxed.cif,-0.016100466,KMgZnSn2_gen_2345_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_KSr3Rh_gen_6105_relaxed__1_relaxed.cif,-0.0021494403,-1.7764215915411925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSr3Rh_gen_6105_relaxed__1_relaxed.cif,-0.11635117,KSr3Rh_gen_6105_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_KTlS2O8F_gen_11252_relaxed__1_relaxed.cif,0.99859977,-10.524041890055749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlS2O8F_gen_11252_relaxed__1_relaxed.cif,-1.6779826,KTlS2O8F_gen_11252_relaxed__1,2.2222222222222223,1.930905244109196
CrystalLLM-with-sg,formula_La2Sb4IrPt3_gen_1805_relaxed__1_relaxed.cif,-0.00045357272,-2.2938131572555163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sb4IrPt3_gen_1805_relaxed__1_relaxed.cif,-0.87613344,La2Sb4IrPt3_gen_1805_relaxed__1,7.2,5.418486873657627
CrystalLLM-with-sg,formula_KDyI6_gen_6868_relaxed__1_relaxed.cif,0.99776244,-1.1168506877349562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KDyI6_gen_6868_relaxed__1_relaxed.cif,-1.4326038,KDyI6_gen_6868_relaxed__1,2.0,1.8027756377319946
CrystalLLM-with-sg,formula_K2RbNaAu_gen_2035_relaxed__1_relaxed.cif,-0.0015133619,-0.0204756388154631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RbNaAu_gen_2035_relaxed__1_relaxed.cif,-0.30461162,K2RbNaAu_gen_2035_relaxed__1,3.909090909090909,1.928473039599675
CrystalLLM-with-sg,formula_La3Nd5(YEr)2_gen_3398_relaxed__1_relaxed.cif,-0.00031628832,-0.4026062517394306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Nd5(YEr)2_gen_3398_relaxed__1_relaxed.cif,0.026052848,La3Nd5(YEr)2_gen_3398_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K2(AuBr3)3_gen_10645_relaxed__1_relaxed.cif,0.9992745,-0.0605399881964485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2(AuBr3)3_gen_10645_relaxed__1_relaxed.cif,-1.1913847,K2(AuBr3)3_gen_10645_relaxed__1,2.0,1.3333333333333333
CrystalLLM-with-sg,formula_KPdO2_gen_3373_relaxed__1_relaxed.cif,0.99722254,-1.8624019770178013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPdO2_gen_3373_relaxed__1_relaxed.cif,-1.1689165,KPdO2_gen_3373_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_K2Cu3AgS4_gen_6802_relaxed__1_relaxed.cif,1.001383,-1.429784354453251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Cu3AgS4_gen_6802_relaxed__1_relaxed.cif,-0.68365026,K2Cu3AgS4_gen_6802_relaxed__1,2.8,2.6381811916545836
CrystalLLM-with-sg,formula_K2HgAu4_gen_11777_relaxed__1_relaxed.cif,-0.0012817197,5.8070391684014964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2HgAu4_gen_11777_relaxed__1_relaxed.cif,-0.123714074,K2HgAu4_gen_11777_relaxed__1,7.142857142857143,3.7197761617975824
CrystalLLM-with-sg,formula_La3TmTlCo_gen_5214_relaxed__1_relaxed.cif,-0.000452552,-1.4230134249895658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3TmTlCo_gen_5214_relaxed__1_relaxed.cif,-0.20938148,La3TmTlCo_gen_5214_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-with-sg,formula_K6RbInO4_gen_10186_relaxed__1_relaxed.cif,1.0002253,-0.0580255685110393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K6RbInO4_gen_10186_relaxed__1_relaxed.cif,-1.5072833,K6RbInO4_gen_10186_relaxed__1,2.5714285714285716,1.3997084244475304
CrystalLLM-with-sg,formula_K2BaTa2O4F3_gen_9291_relaxed__1_relaxed.cif,0.99904,-5.131271199227521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BaTa2O4F3_gen_9291_relaxed__1_relaxed.cif,-2.5801194,K2BaTa2O4F3_gen_9291_relaxed__1,1.2857142857142858,0.45175395145262565
CrystalLLM-with-sg,formula_KCr3CuS7_gen_9419_relaxed__1_relaxed.cif,0.0013651475,-1.107907481697962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCr3CuS7_gen_9419_relaxed__1_relaxed.cif,-0.95763373,KCr3CuS7_gen_9419_relaxed__1,2.9166666666666665,1.8465433171800285
CrystalLLM-with-sg,formula_KCdAuI6_gen_11597_relaxed__1_relaxed.cif,0.99670887,-0.1110289319644772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCdAuI6_gen_11597_relaxed__1_relaxed.cif,-0.7785244,KCdAuI6_gen_11597_relaxed__1,2.25,1.3919410907075054
CrystalLLM-with-sg,formula_K3Ce(YTe3)2_gen_5117_relaxed__1_relaxed.cif,0.999375,-2.7363090389469664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Ce(YTe3)2_gen_5117_relaxed__1_relaxed.cif,-1.3629047,K3Ce(YTe3)2_gen_5117_relaxed__1,2.857142857142857,1.7261494247992248
CrystalLLM-with-sg,formula_La3Hg13_gen_11108_relaxed__1_relaxed.cif,-0.0020102486,-0.5962461511026025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Hg13_gen_11108_relaxed__1_relaxed.cif,-0.46152517,La3Hg13_gen_11108_relaxed__1,5.714285714285714,0.6998542122237652
CrystalLLM-with-sg,formula_La(ZnNi)2_gen_2363_relaxed__1_relaxed.cif,-0.0006096959,-2.174822076286485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(ZnNi)2_gen_2363_relaxed__1_relaxed.cif,-0.0511467,La(ZnNi)2_gen_2363_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_KMo2PbO8_gen_6343_relaxed__1_relaxed.cif,0.99868286,-7.4402637066704465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMo2PbO8_gen_6343_relaxed__1_relaxed.cif,-1.98754,KMo2PbO8_gen_6343_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-with-sg,formula_La5Cd_gen_10826_relaxed__1_relaxed.cif,-0.0012151115,-1.6306715184839335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Cd_gen_10826_relaxed__1_relaxed.cif,1.1841978,La5Cd_gen_10826_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_La2HoSc_gen_7489_relaxed__1_relaxed.cif,-0.0010818988,-2.97283493985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2HoSc_gen_7489_relaxed__1_relaxed.cif,0.051868632,La2HoSc_gen_7489_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_KBiAs3S7_gen_4026_relaxed__1_relaxed.cif,0.99995625,-0.1722267353772125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBiAs3S7_gen_4026_relaxed__1_relaxed.cif,-0.6523085,KBiAs3S7_gen_4026_relaxed__1,2.272727272727273,1.656442468935327
CrystalLLM-with-sg,formula_KBa2Pd_gen_10721_relaxed__1_relaxed.cif,-0.0014101826,-1.6623368510318313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa2Pd_gen_10721_relaxed__1_relaxed.cif,-0.20123753,KBa2Pd_gen_10721_relaxed__1,5.714285714285714,1.8294640678379568
CrystalLLM-with-sg,formula_KSrH2_gen_2020_relaxed__1_relaxed.cif,0.9966724,-0.119486344392415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSrH2_gen_2020_relaxed__1_relaxed.cif,-0.30083367,KSrH2_gen_2020_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_K4Nd3ErSe8_gen_8305_relaxed__1_relaxed.cif,1.0005547,-0.1177566914911058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Nd3ErSe8_gen_8305_relaxed__1_relaxed.cif,-1.6709886,K4Nd3ErSe8_gen_8305_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_La5ZnCu4_gen_4464_relaxed__1_relaxed.cif,-0.0009974465,-0.495846503047064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5ZnCu4_gen_4464_relaxed__1_relaxed.cif,-0.1546314,La5ZnCu4_gen_4464_relaxed__1,7.5,2.3979157616563596
CrystalLLM-with-sg,formula_K2Li3(SnI4)3_gen_4921_relaxed__1_relaxed.cif,0.9980277,-0.288940825189848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Li3(SnI4)3_gen_4921_relaxed__1_relaxed.cif,-1.0586818,K2Li3(SnI4)3_gen_4921_relaxed__1,2.611111111111111,1.1124991330278213
CrystalLLM-with-sg,formula_La2CdSn_gen_9645_relaxed__1_relaxed.cif,-5.2548945e-05,2.4829990403676965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2CdSn_gen_9645_relaxed__1_relaxed.cif,-0.5991009,La2CdSn_gen_9645_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_KZnSnP_gen_5986_relaxed__1_relaxed.cif,0.0012635738,-9.148620944258475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KZnSnP_gen_5986_relaxed__1_relaxed.cif,-0.11558825,KZnSnP_gen_5986_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_K(SnPd)4_gen_10639_relaxed__1_relaxed.cif,0.0013740472,-0.502761653297582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(SnPd)4_gen_10639_relaxed__1_relaxed.cif,-0.45532334,K(SnPd)4_gen_10639_relaxed__1,3.6,0.8
CrystalLLM-with-sg,formula_KPtPb4_gen_4644_relaxed__1_relaxed.cif,0.0007353127,-0.7908581212694833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPtPb4_gen_4644_relaxed__1_relaxed.cif,-0.117372826,KPtPb4_gen_4644_relaxed__1,3.6666666666666665,1.699673171197595
CrystalLLM-with-sg,formula_K2Na11Sn7_gen_4564_relaxed__1_relaxed.cif,0.9986868,-0.036103572923511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Na11Sn7_gen_4564_relaxed__1_relaxed.cif,-0.22940058,K2Na11Sn7_gen_4564_relaxed__1,4.3076923076923075,1.2639751327042295
CrystalLLM-with-sg,formula_La3Tl4GeS8_gen_6092_relaxed__1_relaxed.cif,0.005929522,-2.4636923025140973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tl4GeS8_gen_6092_relaxed__1_relaxed.cif,-0.86042917,La3Tl4GeS8_gen_6092_relaxed__1,2.5,1.8027756377319946
CrystalLLM-with-sg,formula_KLiTeO3_gen_2268_relaxed__1_relaxed.cif,0.99859273,-0.263689474034775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLiTeO3_gen_2268_relaxed__1_relaxed.cif,-1.8819094,KLiTeO3_gen_2268_relaxed__1,2.6,0.66332495807108
CrystalLLM-with-sg,formula_K(AgTe)2_gen_623_relaxed__1_relaxed.cif,-0.0015871413,-2.0838658330324726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(AgTe)2_gen_623_relaxed__1_relaxed.cif,-0.30825216,K(AgTe)2_gen_623_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_KBaSr2_gen_8174_relaxed__1_relaxed.cif,-0.00394807,-0.0093854055292265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBaSr2_gen_8174_relaxed__1_relaxed.cif,-0.16032319,KBaSr2_gen_8174_relaxed__1,6.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_La4SeS3_gen_10170_relaxed__1_relaxed.cif,0.99932075,-0.5917852389757619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4SeS3_gen_10170_relaxed__1_relaxed.cif,-1.6633129,La4SeS3_gen_10170_relaxed__1,1.1428571428571428,0.3499271061118826
CrystalLLM-with-sg,formula_K2BaReHO5_gen_202_relaxed__1_relaxed.cif,0.99939847,-0.2910911055332952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BaReHO5_gen_202_relaxed__1_relaxed.cif,-1.869404,K2BaReHO5_gen_202_relaxed__1,2.3157894736842106,1.8652679101757208
CrystalLLM-with-sg,formula_K2Co2Pb3Cl13_gen_5473_relaxed__1_relaxed.cif,1.001674,-0.0776692906920813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Co2Pb3Cl13_gen_5473_relaxed__1_relaxed.cif,-1.5371983,K2Co2Pb3Cl13_gen_5473_relaxed__1,2.411764705882353,1.8805138074289154
CrystalLLM-with-sg,formula_KCaCuF6_gen_6460_relaxed__1_relaxed.cif,0.0062792078,-0.6276068265307039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCaCuF6_gen_6460_relaxed__1_relaxed.cif,-2.8760962,KCaCuF6_gen_6460_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-with-sg,formula_KNa3_gen_4423_relaxed__1_relaxed.cif,-0.0004888475,-2.330155224289728e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa3_gen_4423_relaxed__1_relaxed.cif,0.072849914,KNa3_gen_4423_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K2NaScF6_gen_4732_relaxed__1_relaxed.cif,1.0012777,-1.3842984729463443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaScF6_gen_4732_relaxed__1_relaxed.cif,-3.2210102,K2NaScF6_gen_4732_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_K3Ce3TiO8_gen_6038_relaxed__1_relaxed.cif,-0.0015348122,-2.0621805906103765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Ce3TiO8_gen_6038_relaxed__1_relaxed.cif,-2.9837222,K3Ce3TiO8_gen_6038_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_KBr5_gen_6835_relaxed__1_relaxed.cif,0.9980968,-0.1252749835818007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBr5_gen_6835_relaxed__1_relaxed.cif,-1.0758345,KBr5_gen_6835_relaxed__1,1.7777777777777777,0.7856742013183862
CrystalLLM-with-sg,formula_La3Tb2Ag_gen_11575_relaxed__1_relaxed.cif,0.00024651736,-2.53720462998404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tb2Ag_gen_11575_relaxed__1_relaxed.cif,-0.062820196,La3Tb2Ag_gen_11575_relaxed__1,5.2,3.709447398198281
CrystalLLM-with-sg,formula_La3Nd5Tm4_gen_4562_relaxed__1_relaxed.cif,-1.6465783e-05,-0.2110921638264374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Nd5Tm4_gen_4562_relaxed__1_relaxed.cif,0.12568888,La3Nd5Tm4_gen_4562_relaxed__1,6.625,0.8569568250501305
CrystalLLM-with-sg,formula_KSe3_gen_9928_relaxed__1_relaxed.cif,0.99784255,-9.59660449316153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSe3_gen_9928_relaxed__1_relaxed.cif,-0.6739465,KSe3_gen_9928_relaxed__1,3.0,2.345207879911715
CrystalLLM-with-sg,formula_La4Zn3Cu_gen_9010_relaxed__1_relaxed.cif,-0.0011662506,-2.232773647518916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Zn3Cu_gen_9010_relaxed__1_relaxed.cif,-0.21846695,La4Zn3Cu_gen_9010_relaxed__1,4.0,1.3228756555322954
CrystalLLM-with-sg,formula_La2I7_gen_4714_relaxed__1_relaxed.cif,0.998978,-7.726055223231915e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2I7_gen_4714_relaxed__1_relaxed.cif,-1.5607814,La2I7_gen_4714_relaxed__1,4.0,2.345207879911715
CrystalLLM-with-sg,formula_KRbTl2Pd_gen_1819_relaxed__1_relaxed.cif,-0.0014095679,-0.8651229132685626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbTl2Pd_gen_1819_relaxed__1_relaxed.cif,-0.015456319,KRbTl2Pd_gen_1819_relaxed__1,9.142857142857142,1.8070158058105024
CrystalLLM-with-sg,formula_KNaFeBr5_gen_1775_relaxed__1_relaxed.cif,0.99632263,-0.0699469716821512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNaFeBr5_gen_1775_relaxed__1_relaxed.cif,-1.4217508,KNaFeBr5_gen_1775_relaxed__1,2.3333333333333335,1.349897115421106
CrystalLLM-with-sg,formula_KPr2NdTe4_gen_3513_relaxed__1_relaxed.cif,0.99924326,-5.514559798412932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPr2NdTe4_gen_3513_relaxed__1_relaxed.cif,-1.522258,KPr2NdTe4_gen_3513_relaxed__1,4.285714285714286,1.4846149779161804
CrystalLLM-with-sg,formula_K3RbIr2O9_gen_9467_relaxed__1_relaxed.cif,-0.0021999478,-3.696419044071015e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3RbIr2O9_gen_9467_relaxed__1_relaxed.cif,-1.4586097,K3RbIr2O9_gen_9467_relaxed__1,3.6,3.4985711369071804
CrystalLLM-with-sg,formula_La2ZrSn3Ir4_gen_4122_relaxed__1_relaxed.cif,-0.00017349422,-1.0748775400062929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2ZrSn3Ir4_gen_4122_relaxed__1_relaxed.cif,-0.553947,La2ZrSn3Ir4_gen_4122_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_K2Rb4Cd2Pb_gen_4683_relaxed__1_relaxed.cif,0.090637684,-6.227875336333482e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Rb4Cd2Pb_gen_4683_relaxed__1_relaxed.cif,-0.21141689,K2Rb4Cd2Pb_gen_4683_relaxed__1,4.0,1.348399724926484
CrystalLLM-with-sg,formula_La2YGa2_gen_9312_relaxed__1_relaxed.cif,-0.00029274076,-0.3961134886631609,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2YGa2_gen_9312_relaxed__1_relaxed.cif,-0.49972862,La2YGa2_gen_9312_relaxed__1,4.0,4.09878030638384
CrystalLLM-with-sg,formula_La2AgSn3Pd4_gen_10533_relaxed__1_relaxed.cif,0.0005178116,-1.82567366530066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2AgSn3Pd4_gen_10533_relaxed__1_relaxed.cif,-0.66908216,La2AgSn3Pd4_gen_10533_relaxed__1,5.2,2.6758176320519307
CrystalLLM-with-sg,formula_K4RbNa2Hg_gen_7351_relaxed__1_relaxed.cif,-0.003021352,-0.532390957965065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4RbNa2Hg_gen_7351_relaxed__1_relaxed.cif,-0.16695942,K4RbNa2Hg_gen_7351_relaxed__1,2.8,2.4000000000000004
CrystalLLM-with-sg,formula_K(SbRh)2_gen_7038_relaxed__1_relaxed.cif,0.0002643764,-2.1300505842841195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(SbRh)2_gen_7038_relaxed__1_relaxed.cif,-0.49032643,K(SbRh)2_gen_7038_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_K3Tl(CoCl4)2_gen_9805_relaxed__1_relaxed.cif,0.9985634,-0.0317278158029692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Tl(CoCl4)2_gen_9805_relaxed__1_relaxed.cif,-1.4158458,K3Tl(CoCl4)2_gen_9805_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_La3In_gen_3106_relaxed__1_relaxed.cif,0.0002063401,-1.413853645343041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3In_gen_3106_relaxed__1_relaxed.cif,-0.43189093,La3In_gen_3106_relaxed__1,9.0,3.0
CrystalLLM-with-sg,formula_KGaPb_gen_8773_relaxed__1_relaxed.cif,0.99532866,-2.09841902333478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KGaPb_gen_8773_relaxed__1_relaxed.cif,0.02136451,KGaPb_gen_8773_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_KTbSe2_gen_4542_relaxed__1_relaxed.cif,1.0002824,-0.031613816473697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTbSe2_gen_4542_relaxed__1_relaxed.cif,-1.9186991,KTbSe2_gen_4542_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_KNd2(PbSe2)3_gen_11167_relaxed__1_relaxed.cif,0.9990289,-1.611515912981938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNd2(PbSe2)3_gen_11167_relaxed__1_relaxed.cif,-1.3321254,KNd2(PbSe2)3_gen_11167_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-with-sg,formula_La3Er(TmAs3)2_gen_4430_relaxed__1_relaxed.cif,-0.00113919,-2.8673862289402234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Er(TmAs3)2_gen_4430_relaxed__1_relaxed.cif,-1.0915357,La3Er(TmAs3)2_gen_4430_relaxed__1,4.0,0.816496580927726
CrystalLLM-with-sg,formula_K8PdO_gen_3535_relaxed__1_relaxed.cif,0.0078988,-13.071509152657615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K8PdO_gen_3535_relaxed__1_relaxed.cif,-1.0793628,K8PdO_gen_3535_relaxed__1,3.263157894736842,2.2674378135303175
CrystalLLM-with-sg,formula_K3Er(SbO3)2_gen_8421_relaxed__1_relaxed.cif,0.99723876,-4.183351993318733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Er(SbO3)2_gen_8421_relaxed__1_relaxed.cif,-2.6846046,K3Er(SbO3)2_gen_8421_relaxed__1,2.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_KVZnSe3_gen_10908_relaxed__1_relaxed.cif,0.9968394,-7.241394717107483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KVZnSe3_gen_10908_relaxed__1_relaxed.cif,-0.90353715,KVZnSe3_gen_10908_relaxed__1,3.5,1.118033988749895
CrystalLLM-with-sg,formula_La2Y9Tl7_gen_11532_relaxed__1_relaxed.cif,0.00052750483,-1.1409087770183572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Y9Tl7_gen_11532_relaxed__1_relaxed.cif,-0.29300445,La2Y9Tl7_gen_11532_relaxed__1,4.8,1.8330302779823362
CrystalLLM-with-sg,formula_La2NiPtC2_gen_4593_relaxed__1_relaxed.cif,-0.00064061955,-3.213776872018717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NiPtC2_gen_4593_relaxed__1_relaxed.cif,-0.19279549,La2NiPtC2_gen_4593_relaxed__1,4.333333333333333,2.6874192494328497
CrystalLLM-with-sg,formula_La2CeScGa2_gen_5193_relaxed__1_relaxed.cif,-6.8321824e-06,-0.2490243423226949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2CeScGa2_gen_5193_relaxed__1_relaxed.cif,-0.36708856,La2CeScGa2_gen_5193_relaxed__1,4.857142857142857,3.907084094622098
CrystalLLM-with-sg,formula_K3Nd2(ErSe4)2_gen_9401_relaxed__1_relaxed.cif,-0.0011778362,-3.5942362748189343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Nd2(ErSe4)2_gen_9401_relaxed__1_relaxed.cif,-1.5732508,K3Nd2(ErSe4)2_gen_9401_relaxed__1,1.4285714285714286,0.4948716593053935
CrystalLLM-with-sg,formula_KIn3Pb2_gen_4989_relaxed__1_relaxed.cif,-0.0011630654,-0.2043051722741451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KIn3Pb2_gen_4989_relaxed__1_relaxed.cif,-0.13368624,KIn3Pb2_gen_4989_relaxed__1,9.0,2.23606797749979
CrystalLLM-with-sg,formula_K4Na5_gen_8537_relaxed__1_relaxed.cif,2.0999461e-05,-0.7048538302533275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Na5_gen_8537_relaxed__1_relaxed.cif,0.05677657,K4Na5_gen_8537_relaxed__1,5.333333333333333,1.7950549357115013
CrystalLLM-with-sg,formula_La3Pr2As2N3_gen_2328_relaxed__1_relaxed.cif,0.00061802566,-4.867195010960623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Pr2As2N3_gen_2328_relaxed__1_relaxed.cif,-0.5529772,La3Pr2As2N3_gen_2328_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-with-sg,formula_La2NdScSb4_gen_9299_relaxed__1_relaxed.cif,-0.00010430068,-1.8108372339492336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NdScSb4_gen_9299_relaxed__1_relaxed.cif,-0.7299613,La2NdScSb4_gen_9299_relaxed__1,5.0,3.2015621187164243
CrystalLLM-with-sg,formula_La2Pr11Ag5_gen_7904_relaxed__1_relaxed.cif,0.00047716498,-0.0301284496714361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Pr11Ag5_gen_7904_relaxed__1_relaxed.cif,-0.17061621,La2Pr11Ag5_gen_7904_relaxed__1,4.333333333333333,2.211083193570267
CrystalLLM-with-sg,formula_La2CeSn_gen_8520_relaxed__1_relaxed.cif,-0.00022234395,-1.078252995537828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2CeSn_gen_8520_relaxed__1_relaxed.cif,0.17756423,La2CeSn_gen_8520_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_K2AsPd_gen_4877_relaxed__1_relaxed.cif,-0.00080905855,-1.1560808388038308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2AsPd_gen_4877_relaxed__1_relaxed.cif,-0.5068816,K2AsPd_gen_4877_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_K2AgAu_gen_8289_relaxed__1_relaxed.cif,-0.0020350106,-1.6243899766129672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2AgAu_gen_8289_relaxed__1_relaxed.cif,-0.13101035,K2AgAu_gen_8289_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_KRbTlGa_gen_10904_relaxed__1_relaxed.cif,-0.0025014617,-7.746801368600822e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbTlGa_gen_10904_relaxed__1_relaxed.cif,-0.12899932,KRbTlGa_gen_10904_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_K3Rb3F5_gen_3925_relaxed__1_relaxed.cif,0.99730396,-2.224938975426428e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Rb3F5_gen_3925_relaxed__1_relaxed.cif,-2.933189,K3Rb3F5_gen_3925_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La2Pr3Ti3N8_gen_359_relaxed__1_relaxed.cif,-0.0012611076,-4.938540397930367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Pr3Ti3N8_gen_359_relaxed__1_relaxed.cif,-0.53597903,La2Pr3Ti3N8_gen_359_relaxed__1,2.0,1.3093073414159542
CrystalLLM-with-sg,formula_KCl2_gen_7710_relaxed__1_relaxed.cif,1.0011497,6.287737423074867e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCl2_gen_7710_relaxed__1_relaxed.cif,-2.2358778,KCl2_gen_7710_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La2Nd4DyMg_gen_11512_relaxed__1_relaxed.cif,7.793307e-05,-1.0053405727566273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Nd4DyMg_gen_11512_relaxed__1_relaxed.cif,-0.10818863,La2Nd4DyMg_gen_11512_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_KNaCl2_gen_4053_relaxed__1_relaxed.cif,1.0005442,-3.1718734255302405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNaCl2_gen_4053_relaxed__1_relaxed.cif,-2.119349,KNaCl2_gen_4053_relaxed__1,2.3636363636363638,1.4937887931959075
CrystalLLM-with-sg,formula_K2Na7Tl4_gen_1231_relaxed__1_relaxed.cif,-0.0014447309,-0.0209541020187834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Na7Tl4_gen_1231_relaxed__1_relaxed.cif,-0.097278915,K2Na7Tl4_gen_1231_relaxed__1,5.416666666666667,2.059867849051379
CrystalLLM-with-sg,formula_KTlHg6_gen_2906_relaxed__1_relaxed.cif,-0.0014099106,-0.5456589479912622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlHg6_gen_2906_relaxed__1_relaxed.cif,-0.1582943,KTlHg6_gen_2906_relaxed__1,4.5,4.330127018922194
CrystalLLM-with-sg,formula_La5Sm7Ho2_gen_3379_relaxed__1_relaxed.cif,-0.00059788674,-1.634822206621495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Sm7Ho2_gen_3379_relaxed__1_relaxed.cif,0.1287877,La5Sm7Ho2_gen_3379_relaxed__1,6.5,3.068658773253661
CrystalLLM-with-sg,formula_La2Nd6Tl_gen_7980_relaxed__1_relaxed.cif,0.00066140294,-1.2410409595670044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Nd6Tl_gen_7980_relaxed__1_relaxed.cif,-0.1908224,La2Nd6Tl_gen_7980_relaxed__1,6.0,0.8660254037844386
CrystalLLM-with-sg,formula_KTmMgTe3_gen_6156_relaxed__1_relaxed.cif,0.9979484,-0.1892648099381709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTmMgTe3_gen_6156_relaxed__1_relaxed.cif,-1.3549137,KTmMgTe3_gen_6156_relaxed__1,3.6666666666666665,1.5986105077709065
CrystalLLM-with-sg,formula_K4Ce3PdS8_gen_10165_relaxed__1_relaxed.cif,0.017523602,-0.4821697081266435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Ce3PdS8_gen_10165_relaxed__1_relaxed.cif,-1.7236531,K4Ce3PdS8_gen_10165_relaxed__1,4.545454545454546,1.1570838237598051
CrystalLLM-with-sg,formula_KScAuBr6_gen_2042_relaxed__1_relaxed.cif,0.9948559,-3.2400803914493386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KScAuBr6_gen_2042_relaxed__1_relaxed.cif,-1.9869647,KScAuBr6_gen_2042_relaxed__1,2.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_K2I_gen_8796_relaxed__1_relaxed.cif,0.9971827,-0.0887695108851054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2I_gen_8796_relaxed__1_relaxed.cif,-1.1886295,K2I_gen_8796_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_La2Nd2Co_gen_7253_relaxed__1_relaxed.cif,-0.00056839734,-7.374275178371167e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Nd2Co_gen_7253_relaxed__1_relaxed.cif,-0.067763686,La2Nd2Co_gen_7253_relaxed__1,1.8,0.7483314773547882
CrystalLLM-with-sg,formula_KTl4Pt_gen_3172_relaxed__1_relaxed.cif,0.00015071034,-1.211728101932354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl4Pt_gen_3172_relaxed__1_relaxed.cif,0.37336776,KTl4Pt_gen_3172_relaxed__1,2.6666666666666665,0.4714045207910317
CrystalLLM-with-sg,formula_La5(MgGe)6_gen_1002_relaxed__1_relaxed.cif,-0.0007618554,-1.6219340282005805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5(MgGe)6_gen_1002_relaxed__1_relaxed.cif,-0.5383457,La5(MgGe)6_gen_1002_relaxed__1,5.2,1.4696938456699067
CrystalLLM-with-sg,formula_K4Cd5Pb3_gen_2148_relaxed__1_relaxed.cif,-0.002874747,-0.0153683737102967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Cd5Pb3_gen_2148_relaxed__1_relaxed.cif,-0.15711355,K4Cd5Pb3_gen_2148_relaxed__1,4.428571428571429,1.7612611437054218
CrystalLLM-with-sg,formula_K(AsPb)2_gen_7310_relaxed__1_relaxed.cif,0.99826443,-1.9619334689111665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(AsPb)2_gen_7310_relaxed__1_relaxed.cif,-0.04951419,K(AsPb)2_gen_7310_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K3Tl5Bi4_gen_16_relaxed__1_relaxed.cif,0.99510837,-0.0418369509965452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Tl5Bi4_gen_16_relaxed__1_relaxed.cif,-0.2642804,K3Tl5Bi4_gen_16_relaxed__1,4.461538461538462,1.447299055555906
CrystalLLM-with-sg,formula_La3Tb6Ho2Er_gen_4110_relaxed__1_relaxed.cif,0.00033542886,-1.552589339426956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tb6Ho2Er_gen_4110_relaxed__1_relaxed.cif,0.36373058,La3Tb6Ho2Er_gen_4110_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_K2Os3O13_gen_5813_relaxed__1_relaxed.cif,0.9985136,-0.0443518348797572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Os3O13_gen_5813_relaxed__1_relaxed.cif,-1.3518808,K2Os3O13_gen_5813_relaxed__1,1.8125,1.5090870584562046
CrystalLLM-with-sg,formula_K3Rb2LiTl4_gen_9865_relaxed__1_relaxed.cif,-0.0009871945,-0.0504802337311961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Rb2LiTl4_gen_9865_relaxed__1_relaxed.cif,-0.15897998,K3Rb2LiTl4_gen_9865_relaxed__1,4.9,2.1656407827707715
CrystalLLM-with-sg,formula_La5Au3_gen_6517_relaxed__1_relaxed.cif,-7.711351e-05,-9.425806085585629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Au3_gen_6517_relaxed__1_relaxed.cif,-0.7188091,La5Au3_gen_6517_relaxed__1,6.857142857142857,1.7261494247992248
CrystalLLM-with-sg,formula_K4In4F11_gen_7694_relaxed__1_relaxed.cif,0.99968815,-0.6548951657060323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4In4F11_gen_7694_relaxed__1_relaxed.cif,-2.672882,K4In4F11_gen_7694_relaxed__1,2.888888888888889,1.4487116456005888
CrystalLLM-with-sg,formula_K3As_gen_4755_relaxed__1_relaxed.cif,-0.0026904903,-0.606914980094543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3As_gen_4755_relaxed__1_relaxed.cif,-0.095819,K3As_gen_4755_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_K3RbIn(ReO4)2_gen_3031_relaxed__1_relaxed.cif,0.98939586,-2.895316129939427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3RbIn(ReO4)2_gen_3031_relaxed__1_relaxed.cif,-1.6718549,K3RbIn(ReO4)2_gen_3031_relaxed__1,2.769230769230769,2.043896962397911
CrystalLLM-with-sg,formula_KMn6Fe2As5_gen_479_relaxed__1_relaxed.cif,-0.0012698583,-1.4530277107827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMn6Fe2As5_gen_479_relaxed__1_relaxed.cif,-0.23713547,KMn6Fe2As5_gen_479_relaxed__1,5.666666666666667,1.8408935028645435
CrystalLLM-with-sg,formula_KRb4Ca2F13_gen_5859_relaxed__1_relaxed.cif,0.99978936,-1.0614846732540448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb4Ca2F13_gen_5859_relaxed__1_relaxed.cif,-2.8203816,KRb4Ca2F13_gen_5859_relaxed__1,2.611111111111111,2.137986822765984
CrystalLLM-with-sg,formula_KLa3(DyS3)2_gen_4547_relaxed__1_relaxed.cif,0.9973831,-3.2041971527795328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLa3(DyS3)2_gen_4547_relaxed__1_relaxed.cif,-1.5578451,KLa3(DyS3)2_gen_4547_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_La4Bi2Rh_gen_8802_relaxed__1_relaxed.cif,-0.0015930012,-2.381616035465718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Bi2Rh_gen_8802_relaxed__1_relaxed.cif,-0.5153508,La4Bi2Rh_gen_8802_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-with-sg,formula_K2Rb_gen_6271_relaxed__1_relaxed.cif,-0.0042063817,-0.0409537033834917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Rb_gen_6271_relaxed__1_relaxed.cif,0.019845814,K2Rb_gen_6271_relaxed__1,8.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_K2Rb2Tl_gen_9956_relaxed__1_relaxed.cif,0.007247135,-0.0478349932870603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Rb2Tl_gen_9956_relaxed__1_relaxed.cif,-0.033993497,K2Rb2Tl_gen_9956_relaxed__1,2.25,1.3919410907075054
CrystalLLM-with-sg,formula_La2SnPt2_gen_3357_relaxed__1_relaxed.cif,-0.00020821393,-0.9874478896929872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2SnPt2_gen_3357_relaxed__1_relaxed.cif,-1.1364505,La2SnPt2_gen_3357_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_KBa2GeI8_gen_1415_relaxed__1_relaxed.cif,1.0005894,-0.3289641854545287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa2GeI8_gen_1415_relaxed__1_relaxed.cif,-1.5223516,KBa2GeI8_gen_1415_relaxed__1,3.3,1.2688577540449522
CrystalLLM-with-sg,formula_K2RbCdF_gen_4990_relaxed__1_relaxed.cif,0.9937086,-2.8744766641971955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RbCdF_gen_4990_relaxed__1_relaxed.cif,-2.5148802,K2RbCdF_gen_4990_relaxed__1,2.888888888888889,2.23330569358242
CrystalLLM-with-sg,formula_K(Na2Hg)6_gen_4087_relaxed__1_relaxed.cif,-0.00064758956,-3.81331355659479e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(Na2Hg)6_gen_4087_relaxed__1_relaxed.cif,-0.20999773,K(Na2Hg)6_gen_4087_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-with-sg,formula_La(SmPt)2_gen_7793_relaxed__1_relaxed.cif,-0.0013565868,-2.3624286259326728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(SmPt)2_gen_7793_relaxed__1_relaxed.cif,-0.14624083,La(SmPt)2_gen_7793_relaxed__1,2.8,0.39999999999999997
CrystalLLM-with-sg,formula_K2HoBiO4_gen_1905_relaxed__1_relaxed.cif,0.9999906,-2.274528143315785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2HoBiO4_gen_1905_relaxed__1_relaxed.cif,-2.407465,K2HoBiO4_gen_1905_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_K2Co2SnS6_gen_322_relaxed__1_relaxed.cif,1.0015298,-4.159930196448896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Co2SnS6_gen_322_relaxed__1_relaxed.cif,-0.86542547,K2Co2SnS6_gen_322_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_La4Cd_gen_6906_relaxed__1_relaxed.cif,-0.00056576356,-0.9591678988164878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Cd_gen_6906_relaxed__1_relaxed.cif,-0.3665232,La4Cd_gen_6906_relaxed__1,7.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_KSbI3_gen_11960_relaxed__1_relaxed.cif,0.9988178,-0.3916699332134621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSbI3_gen_11960_relaxed__1_relaxed.cif,-0.99791574,KSbI3_gen_11960_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_La2Pr(NdAu)2_gen_5657_relaxed__1_relaxed.cif,0.0003573969,-2.5661465641804577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Pr(NdAu)2_gen_5657_relaxed__1_relaxed.cif,0.13950002,La2Pr(NdAu)2_gen_5657_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_KRb4NdO4_gen_5387_relaxed__1_relaxed.cif,8.8475645e-05,-0.7158044456529079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb4NdO4_gen_5387_relaxed__1_relaxed.cif,-1.637815,KRb4NdO4_gen_5387_relaxed__1,2.0,0.9258200997725514
CrystalLLM-with-sg,formula_La3BiO8_gen_2508_relaxed__1_relaxed.cif,-0.0013625845,-4.306627382252588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3BiO8_gen_2508_relaxed__1_relaxed.cif,-1.7822604,La3BiO8_gen_2508_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_KNaCd2_gen_1219_relaxed__1_relaxed.cif,-0.0026941001,-1.030122668304244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNaCd2_gen_1219_relaxed__1_relaxed.cif,-0.021652818,KNaCd2_gen_1219_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_K4Au7_gen_9171_relaxed__1_relaxed.cif,-0.0021759085,-0.9418273373508768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Au7_gen_9171_relaxed__1_relaxed.cif,-0.36344156,K4Au7_gen_9171_relaxed__1,4.0,1.8439088914585775
CrystalLLM-with-sg,formula_KNa4RuO5_gen_4028_relaxed__1_relaxed.cif,-0.00022046268,-3.4733045427542475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa4RuO5_gen_4028_relaxed__1_relaxed.cif,-1.5551047,KNa4RuO5_gen_4028_relaxed__1,3.2,1.7204650534085253
CrystalLLM-with-sg,formula_K5Ag_gen_1745_relaxed__1_relaxed.cif,-0.0033143163,-0.0484737834867475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Ag_gen_1745_relaxed__1_relaxed.cif,0.007246956,K5Ag_gen_1745_relaxed__1,5.333333333333333,2.748737083745107
CrystalLLM-with-sg,formula_La2Si3GePt4_gen_8756_relaxed__1_relaxed.cif,-0.00062312186,-1.380458485212749e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Si3GePt4_gen_8756_relaxed__1_relaxed.cif,-1.1185675,La2Si3GePt4_gen_8756_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_La2Sm5Dy3In2_gen_5208_relaxed__1_relaxed.cif,-7.7299774e-05,-0.6584650489539817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sm5Dy3In2_gen_5208_relaxed__1_relaxed.cif,-0.3568674,La2Sm5Dy3In2_gen_5208_relaxed__1,6.2727272727272725,1.6006197146962737
CrystalLLM-with-sg,formula_KTlTe_gen_3539_relaxed__1_relaxed.cif,-0.0014098249,-9.154494588872105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlTe_gen_3539_relaxed__1_relaxed.cif,-0.016883314,KTlTe_gen_3539_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_K3Ba5Rh_gen_9212_relaxed__1_relaxed.cif,-0.0011331216,-2.0505814108367844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Ba5Rh_gen_9212_relaxed__1_relaxed.cif,-0.05766073,K3Ba5Rh_gen_9212_relaxed__1,3.375,1.4086784586980805
CrystalLLM-with-sg,formula_K(TlIn)2_gen_1613_relaxed__1_relaxed.cif,-0.0030423626,-0.4442602356484179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(TlIn)2_gen_1613_relaxed__1_relaxed.cif,-0.029002175,K(TlIn)2_gen_1613_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La5Sn2_gen_5792_relaxed__1_relaxed.cif,0.0002245009,-2.865519595379533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Sn2_gen_5792_relaxed__1_relaxed.cif,-0.5134157,La5Sn2_gen_5792_relaxed__1,5.714285714285714,1.577908716741037
CrystalLLM-with-sg,formula_KZnIn2_gen_1371_relaxed__1_relaxed.cif,-0.001223404,-0.935636187718337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KZnIn2_gen_1371_relaxed__1_relaxed.cif,-0.03908047,KZnIn2_gen_1371_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_La11InSn6_gen_7416_relaxed__1_relaxed.cif,0.0020812228,-2.196146747294492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La11InSn6_gen_7416_relaxed__1_relaxed.cif,-0.13365977,La11InSn6_gen_7416_relaxed__1,5.0,1.8516401995451028
CrystalLLM-with-sg,formula_K2GeSb_gen_2506_relaxed__1_relaxed.cif,0.9767214,-3.0916796973759686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2GeSb_gen_2506_relaxed__1_relaxed.cif,-0.2656939,K2GeSb_gen_2506_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_La2Al4PPd_gen_901_relaxed__1_relaxed.cif,-0.00035984814,-1.154828117274357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Al4PPd_gen_901_relaxed__1_relaxed.cif,-0.9910641,La2Al4PPd_gen_901_relaxed__1,3.6,1.3564659966250536
CrystalLLM-with-sg,formula_K2Ba6PdPt_gen_8125_relaxed__1_relaxed.cif,-0.0007755235,-0.960751384831693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Ba6PdPt_gen_8125_relaxed__1_relaxed.cif,-0.21492109,K2Ba6PdPt_gen_8125_relaxed__1,5.8,2.227105745132009
CrystalLLM-with-sg,formula_KCd3Pd_gen_4274_relaxed__1_relaxed.cif,-0.0008567795,-1.009837976877532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCd3Pd_gen_4274_relaxed__1_relaxed.cif,-0.12395188,KCd3Pd_gen_4274_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_La3Cd7Pd2_gen_10014_relaxed__1_relaxed.cif,0.00064197555,-0.2681590731614584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Cd7Pd2_gen_10014_relaxed__1_relaxed.cif,-0.5833062,La3Cd7Pd2_gen_10014_relaxed__1,4.0,0.7385489458759964
CrystalLLM-with-sg,formula_KAg2Sn_gen_3565_relaxed__1_relaxed.cif,0.0012743995,-8.436058612540147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAg2Sn_gen_3565_relaxed__1_relaxed.cif,-0.10825974,KAg2Sn_gen_3565_relaxed__1,4.25,2.0463381929681126
CrystalLLM-with-sg,formula_K4TlBrCl6_gen_9262_relaxed__1_relaxed.cif,0.9996363,-0.1094909756883224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4TlBrCl6_gen_9262_relaxed__1_relaxed.cif,-1.53749,K4TlBrCl6_gen_9262_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_KLi2(CdBi)2_gen_3517_relaxed__1_relaxed.cif,-0.003049858,-2.001145759412966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLi2(CdBi)2_gen_3517_relaxed__1_relaxed.cif,-0.26601252,KLi2(CdBi)2_gen_3517_relaxed__1,4.333333333333333,4.496912521077347
CrystalLLM-with-sg,formula_La(Ga2Pd)5_gen_4331_relaxed__1_relaxed.cif,-0.00020138547,-0.7343128810881434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(Ga2Pd)5_gen_4331_relaxed__1_relaxed.cif,-0.6489698,La(Ga2Pd)5_gen_4331_relaxed__1,4.733333333333333,1.5260697523012796
CrystalLLM-with-sg,formula_KRbTm2Br8_gen_9475_relaxed__1_relaxed.cif,0.996783,-0.1861653831711529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbTm2Br8_gen_9475_relaxed__1_relaxed.cif,-2.2646601,KRbTm2Br8_gen_9475_relaxed__1,2.5,1.8929694486000912
CrystalLLM-with-sg,formula_La(Mg2Ni)2_gen_3234_relaxed__1_relaxed.cif,-7.265806e-05,-0.7278457256557711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(Mg2Ni)2_gen_3234_relaxed__1_relaxed.cif,-0.28646377,La(Mg2Ni)2_gen_3234_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_La3Tb3Pr2_gen_2822_relaxed__1_relaxed.cif,-0.00029658154,-1.2756578016111948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tb3Pr2_gen_2822_relaxed__1_relaxed.cif,0.74528277,La3Tb3Pr2_gen_2822_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_KRb8Au2_gen_6592_relaxed__1_relaxed.cif,-0.0008150451,-0.000454723980449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb8Au2_gen_6592_relaxed__1_relaxed.cif,-0.030909777,KRb8Au2_gen_6592_relaxed__1,4.285714285714286,3.3685217493004562
CrystalLLM-with-sg,formula_La4Pb2O_gen_7570_relaxed__1_relaxed.cif,0.99959886,-0.6142792716828793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Pb2O_gen_7570_relaxed__1_relaxed.cif,-2.895374,La4Pb2O_gen_7570_relaxed__1,3.3,1.307669683062202
CrystalLLM-with-sg,formula_La3Pr3Pt4_gen_9639_relaxed__1_relaxed.cif,-0.00080019236,-0.2703748422368253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Pr3Pt4_gen_9639_relaxed__1_relaxed.cif,-1.0841898,La3Pr3Pt4_gen_9639_relaxed__1,5.0588235294117645,1.7310516434779013
CrystalLLM-with-sg,formula_La2Y3Sc_gen_3971_relaxed__1_relaxed.cif,-0.0006550178,-0.0759318792908231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Y3Sc_gen_3971_relaxed__1_relaxed.cif,0.019705355,La2Y3Sc_gen_3971_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K2SrCeTe4_gen_5900_relaxed__1_relaxed.cif,0.99829435,-0.267885387493373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2SrCeTe4_gen_5900_relaxed__1_relaxed.cif,-1.3725444,K2SrCeTe4_gen_5900_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_La4SmTm3Se8_gen_6163_relaxed__1_relaxed.cif,0.00038241595,-0.1851853706202259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4SmTm3Se8_gen_6163_relaxed__1_relaxed.cif,-1.8565341,La4SmTm3Se8_gen_6163_relaxed__1,4.444444444444445,1.1653431646335017
CrystalLLM-with-sg,formula_La3Tb3NdSe8_gen_5407_relaxed__1_relaxed.cif,0.00024510175,-0.291511654968252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tb3NdSe8_gen_5407_relaxed__1_relaxed.cif,-2.2446606,La3Tb3NdSe8_gen_5407_relaxed__1,4.142857142857143,1.1866605518454394
CrystalLLM-with-sg,formula_La2PrCd2_gen_4616_relaxed__1_relaxed.cif,-0.0009241998,-1.9383107729546944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2PrCd2_gen_4616_relaxed__1_relaxed.cif,-0.07490977,La2PrCd2_gen_4616_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_K2Na(TlPd)2_gen_8630_relaxed__1_relaxed.cif,-0.0027485453,-1.3008691235461285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Na(TlPd)2_gen_8630_relaxed__1_relaxed.cif,-0.17853029,K2Na(TlPd)2_gen_8630_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_La2SmAl_gen_10276_relaxed__1_relaxed.cif,-0.00062151253,-2.8556748006485644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2SmAl_gen_10276_relaxed__1_relaxed.cif,0.53643644,La2SmAl_gen_10276_relaxed__1,2.0,1.8257418583505538
CrystalLLM-with-sg,formula_K5Li_gen_5141_relaxed__1_relaxed.cif,-0.005108144,-0.0717644957276572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Li_gen_5141_relaxed__1_relaxed.cif,0.02678886,K5Li_gen_5141_relaxed__1,7.6,1.3564659966250536
CrystalLLM-with-sg,formula_KAuBr4_gen_7755_relaxed__1_relaxed.cif,0.99938107,-8.414957817325847e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAuBr4_gen_7755_relaxed__1_relaxed.cif,-0.8998854,KAuBr4_gen_7755_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_La3Y_gen_6268_relaxed__1_relaxed.cif,-0.00034254417,-1.522640002002834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Y_gen_6268_relaxed__1_relaxed.cif,0.07884847,La3Y_gen_6268_relaxed__1,7.0,3.0
CrystalLLM-with-sg,formula_La2SmCd_gen_6886_relaxed__1_relaxed.cif,-0.00043679774,-5.98688728789315e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2SmCd_gen_6886_relaxed__1_relaxed.cif,-0.14433226,La2SmCd_gen_6886_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_La2Ce2DyZn(NiN4)2_gen_8098_relaxed__1_relaxed.cif,-0.0017627105,-0.2315776958900754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ce2DyZn(NiN4)2_gen_8098_relaxed__1_relaxed.cif,-0.2939922,La2Ce2DyZn(NiN4)2_gen_8098_relaxed__1,3.375,1.4947825928876748
CrystalLLM-with-sg,formula_K3La3ZrS8_gen_1654_relaxed__1_relaxed.cif,-0.0005322695,-1.1456813380951405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3La3ZrS8_gen_1654_relaxed__1_relaxed.cif,-1.9581201,K3La3ZrS8_gen_1654_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_KBa(CeTe2)2_gen_11104_relaxed__1_relaxed.cif,0.99627066,-7.640163083051029e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa(CeTe2)2_gen_11104_relaxed__1_relaxed.cif,-1.5858371,KBa(CeTe2)2_gen_11104_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_KBaNaIrO4_gen_7455_relaxed__1_relaxed.cif,0.25859684,-0.1295370752428426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBaNaIrO4_gen_7455_relaxed__1_relaxed.cif,-1.5263574,KBaNaIrO4_gen_7455_relaxed__1,1.5555555555555556,0.8314794192830981
CrystalLLM-with-sg,formula_KAlO2_gen_175_relaxed__1_relaxed.cif,0.42890835,-2.4174075300546445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAlO2_gen_175_relaxed__1_relaxed.cif,-0.70049477,KAlO2_gen_175_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_La2NdCd_gen_1799_relaxed__1_relaxed.cif,-0.0001180768,-3.5784243025763095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NdCd_gen_1799_relaxed__1_relaxed.cif,-0.15051281,La2NdCd_gen_1799_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_La2HoEr_gen_5842_relaxed__1_relaxed.cif,-0.00045628846,-1.3662118332985127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2HoEr_gen_5842_relaxed__1_relaxed.cif,0.08112413,La2HoEr_gen_5842_relaxed__1,6.0,3.847076812334269
CrystalLLM-with-sg,formula_K3Zr3TiSe8_gen_5047_relaxed__1_relaxed.cif,0.00014361367,-0.9267072985413018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Zr3TiSe8_gen_5047_relaxed__1_relaxed.cif,-0.70636666,K3Zr3TiSe8_gen_5047_relaxed__1,5.4,3.3226495451672293
CrystalLLM-with-sg,formula_La2Ni3Ge4Ir_gen_2326_relaxed__1_relaxed.cif,-0.00025467575,-0.0340434515170062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ni3Ge4Ir_gen_2326_relaxed__1_relaxed.cif,-0.7247335,La2Ni3Ge4Ir_gen_2326_relaxed__1,6.6,4.715930449020639
CrystalLLM-with-sg,formula_K2Tl7Bi3_gen_6366_relaxed__1_relaxed.cif,0.0026064962,-0.0206796539217258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Tl7Bi3_gen_6366_relaxed__1_relaxed.cif,-0.13409033,K2Tl7Bi3_gen_6366_relaxed__1,5.5,1.3844373104863459
CrystalLLM-with-sg,formula_K3Ba_gen_7078_relaxed__1_relaxed.cif,-0.0020381361,-0.1743148187549674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Ba_gen_7078_relaxed__1_relaxed.cif,-0.090667985,K3Ba_gen_7078_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_K2NaSn4F13_gen_3246_relaxed__1_relaxed.cif,0.99981356,-0.6222550229718031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaSn4F13_gen_3246_relaxed__1_relaxed.cif,-2.678116,K2NaSn4F13_gen_3246_relaxed__1,2.3,1.3820274961085255
CrystalLLM-with-sg,formula_KCdAg2Sn_gen_3960_relaxed__1_relaxed.cif,0.00020059198,-1.3241764568070074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCdAg2Sn_gen_3960_relaxed__1_relaxed.cif,-0.09873571,KCdAg2Sn_gen_3960_relaxed__1,5.0,1.2649110640673518
CrystalLLM-with-sg,formula_K5Cd4Se7_gen_5740_relaxed__1_relaxed.cif,0.99738395,-0.5360130797623613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Cd4Se7_gen_5740_relaxed__1_relaxed.cif,-1.0253385,K5Cd4Se7_gen_5740_relaxed__1,3.0555555555555554,1.1772011166898384
CrystalLLM-with-sg,formula_K2Sr(CdSn)2_gen_5422_relaxed__1_relaxed.cif,0.0005878508,-0.2139102296369456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Sr(CdSn)2_gen_5422_relaxed__1_relaxed.cif,-0.44046578,K2Sr(CdSn)2_gen_5422_relaxed__1,6.571428571428571,1.91662969499982
CrystalLLM-with-sg,formula_K2CrCu2(GeBr4)3_gen_10720_relaxed__1_relaxed.cif,0.99838877,-0.2125976065196622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CrCu2(GeBr4)3_gen_10720_relaxed__1_relaxed.cif,-1.002238,K2CrCu2(GeBr4)3_gen_10720_relaxed__1,2.2777777777777777,1.2385276005337753
CrystalLLM-with-sg,formula_La2Al2InRu_gen_3693_relaxed__1_relaxed.cif,-0.00011083111,-1.188662732691815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Al2InRu_gen_3693_relaxed__1_relaxed.cif,-0.53253156,La2Al2InRu_gen_3693_relaxed__1,2.909090909090909,1.504813214295168
CrystalLLM-with-sg,formula_La3Mg2_gen_7516_relaxed__1_relaxed.cif,4.3731183e-05,-1.6537876316991915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Mg2_gen_7516_relaxed__1_relaxed.cif,-0.055461228,La3Mg2_gen_7516_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_La2(TbHg)3_gen_10564_relaxed__1_relaxed.cif,-0.0019896254,-2.249346977335597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2(TbHg)3_gen_10564_relaxed__1_relaxed.cif,0.0042881966,La2(TbHg)3_gen_10564_relaxed__1,8.0,1.1547005383792515
CrystalLLM-with-sg,formula_K3Na3(AgO4)2_gen_6385_relaxed__1_relaxed.cif,0.003123507,-4.451825173755243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Na3(AgO4)2_gen_6385_relaxed__1_relaxed.cif,-0.6774975,K3Na3(AgO4)2_gen_6385_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_K3Tl5Pt3_gen_9864_relaxed__1_relaxed.cif,-0.0020707957,-0.0120892352430015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Tl5Pt3_gen_9864_relaxed__1_relaxed.cif,-0.21129735,K3Tl5Pt3_gen_9864_relaxed__1,5.071428571428571,1.9072899889740984
CrystalLLM-with-sg,formula_La2Pr2YTl_gen_8069_relaxed__1_relaxed.cif,-0.000512667,-0.0215059050857413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Pr2YTl_gen_8069_relaxed__1_relaxed.cif,-0.2590409,La2Pr2YTl_gen_8069_relaxed__1,10.444444444444445,1.2570787221094177
CrystalLLM-with-sg,formula_K3Ho3VSe8_gen_4016_relaxed__1_relaxed.cif,-0.0024035238,-4.639289749569202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Ho3VSe8_gen_4016_relaxed__1_relaxed.cif,0.2120311,K3Ho3VSe8_gen_4016_relaxed__1,3.0,3.774917217635375
CrystalLLM-with-sg,formula_K8N2F_gen_4695_relaxed__1_relaxed.cif,-0.0022247285,-1.334710969717894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K8N2F_gen_4695_relaxed__1_relaxed.cif,-2.0745087,K8N2F_gen_4695_relaxed__1,5.875,0.33071891388307384
CrystalLLM-with-sg,formula_K3Ti2HgS6_gen_7379_relaxed__1_relaxed.cif,0.9982387,-0.1119305971233944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Ti2HgS6_gen_7379_relaxed__1_relaxed.cif,-1.4681574,K3Ti2HgS6_gen_7379_relaxed__1,2.5,1.118033988749895
CrystalLLM-with-sg,formula_K2F3_gen_1335_relaxed__1_relaxed.cif,0.9990125,-1.4182359435717208e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2F3_gen_1335_relaxed__1_relaxed.cif,-2.4988942,K2F3_gen_1335_relaxed__1,4.2,1.9899748742132402
CrystalLLM-with-sg,formula_K2CuTeBr8_gen_3740_relaxed__1_relaxed.cif,0.9991801,-2.2079917716209025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CuTeBr8_gen_3740_relaxed__1_relaxed.cif,-1.0767161,K2CuTeBr8_gen_3740_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_La(NdSe2)5_gen_3738_relaxed__1_relaxed.cif,0.99887884,-0.3582879355111701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(NdSe2)5_gen_3738_relaxed__1_relaxed.cif,-1.9149836,La(NdSe2)5_gen_3738_relaxed__1,4.5,1.917960226013936
CrystalLLM-with-sg,formula_K2Na5Pb_gen_8872_relaxed__1_relaxed.cif,0.93760884,-0.2763923867856694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Na5Pb_gen_8872_relaxed__1_relaxed.cif,-0.10083956,K2Na5Pb_gen_8872_relaxed__1,2.6666666666666665,1.8856180831641267
CrystalLLM-with-sg,formula_K5(AgAu)3_gen_9069_relaxed__1_relaxed.cif,0.00054344535,-1.4291055777473012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5(AgAu)3_gen_9069_relaxed__1_relaxed.cif,-0.11399037,K5(AgAu)3_gen_9069_relaxed__1,3.9166666666666665,1.4409680388158819
CrystalLLM-with-sg,formula_KTe2Pb3F4_gen_6916_relaxed__1_relaxed.cif,0.9991157,-0.6189597404589058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTe2Pb3F4_gen_6916_relaxed__1_relaxed.cif,-2.0899165,KTe2Pb3F4_gen_6916_relaxed__1,2.1666666666666665,1.5723301886761005
CrystalLLM-with-sg,formula_La10MgIn3_gen_10869_relaxed__1_relaxed.cif,-0.00037561357,-0.1411577140621307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La10MgIn3_gen_10869_relaxed__1_relaxed.cif,-0.32771516,La10MgIn3_gen_10869_relaxed__1,5.846153846153846,1.994074061048572
CrystalLLM-with-sg,formula_KFeCuTe3_gen_7229_relaxed__1_relaxed.cif,0.0034456626,-0.8038573902393664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KFeCuTe3_gen_7229_relaxed__1_relaxed.cif,-0.57978517,KFeCuTe3_gen_7229_relaxed__1,3.2,2.638181191654584
CrystalLLM-with-sg,formula_La3Sb_gen_10133_relaxed__1_relaxed.cif,-0.00034449995,5.6828685214991224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Sb_gen_10133_relaxed__1_relaxed.cif,-0.64606553,La3Sb_gen_10133_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K5V2Se5_gen_10284_relaxed__1_relaxed.cif,0.9975052,-0.0414116514867716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5V2Se5_gen_10284_relaxed__1_relaxed.cif,-1.1416308,K5V2Se5_gen_10284_relaxed__1,2.9285714285714284,1.386891988496257
CrystalLLM-with-sg,formula_K2In3Hg5_gen_8230_relaxed__1_relaxed.cif,-0.0025754422,-0.0121908895008084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2In3Hg5_gen_8230_relaxed__1_relaxed.cif,-0.18813026,K2In3Hg5_gen_8230_relaxed__1,7.0,1.5811388300841898
CrystalLLM-with-sg,formula_KSnCl3_gen_894_relaxed__1_relaxed.cif,1.0010511,-0.8689443367548241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSnCl3_gen_894_relaxed__1_relaxed.cif,-1.7799008,KSnCl3_gen_894_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_K5Zn4F11_gen_11976_relaxed__1_relaxed.cif,0.99882984,-5.317772879414037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Zn4F11_gen_11976_relaxed__1_relaxed.cif,-2.4434185,K5Zn4F11_gen_11976_relaxed__1,2.263157894736842,1.162669580756554
CrystalLLM-with-sg,formula_La2Tb2Pr5Ho3_gen_9293_relaxed__1_relaxed.cif,-0.00025815517,-0.7373138028270809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Tb2Pr5Ho3_gen_9293_relaxed__1_relaxed.cif,0.12521395,La2Tb2Pr5Ho3_gen_9293_relaxed__1,7.142857142857143,2.030381486221699
CrystalLLM-with-sg,formula_KSmCu4F12_gen_6080_relaxed__1_relaxed.cif,0.9994414,-6.683953532875816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSmCu4F12_gen_6080_relaxed__1_relaxed.cif,-2.675769,KSmCu4F12_gen_6080_relaxed__1,2.8,1.32664991614216
CrystalLLM-with-sg,formula_KBa3Na8_gen_5908_relaxed__1_relaxed.cif,-0.0024250299,-0.4924897954446949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa3Na8_gen_5908_relaxed__1_relaxed.cif,-0.02641137,KBa3Na8_gen_5908_relaxed__1,3.5,1.5811388300841898
CrystalLLM-with-sg,formula_La2NiPd6_gen_3275_relaxed__1_relaxed.cif,-0.0005445145,-1.759715111352776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NiPd6_gen_3275_relaxed__1_relaxed.cif,-0.43602142,La2NiPd6_gen_3275_relaxed__1,5.555555555555555,1.3425606637327303
CrystalLLM-with-sg,formula_La4Zn_gen_8247_relaxed__1_relaxed.cif,-0.0003495142,-5.974453415908225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Zn_gen_8247_relaxed__1_relaxed.cif,-0.054745898,La4Zn_gen_8247_relaxed__1,3.8,2.2271057451320084
CrystalLLM-with-sg,formula_KSiN2_gen_1266_relaxed__1_relaxed.cif,-0.0004962161,-3.390027647859993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSiN2_gen_1266_relaxed__1_relaxed.cif,1.3896959,KSiN2_gen_1266_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_K3TeO2F_gen_6489_relaxed__1_relaxed.cif,0.0011934936,-8.966347487428418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3TeO2F_gen_6489_relaxed__1_relaxed.cif,-1.5090916,K3TeO2F_gen_6489_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-with-sg,formula_K(Rb2Hg)2_gen_8249_relaxed__1_relaxed.cif,-0.002811838,-1.200101423266707e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(Rb2Hg)2_gen_8249_relaxed__1_relaxed.cif,-0.07235288,K(Rb2Hg)2_gen_8249_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-with-sg,formula_La2PrDy2Y5Er2_gen_7913_relaxed__1_relaxed.cif,-0.00068591535,-0.271743261245878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2PrDy2Y5Er2_gen_7913_relaxed__1_relaxed.cif,0.02362886,La2PrDy2Y5Er2_gen_7913_relaxed__1,11.0,1.7320508075688772
CrystalLLM-with-sg,formula_La11Bi4O_gen_3082_relaxed__1_relaxed.cif,1.0000618,-0.2594798614373736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La11Bi4O_gen_3082_relaxed__1_relaxed.cif,-2.7315938,La11Bi4O_gen_3082_relaxed__1,2.6,1.0677078252031311
CrystalLLM-with-sg,formula_KNaTl5Cl8_gen_8993_relaxed__1_relaxed.cif,0.99563265,-2.445819949902416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNaTl5Cl8_gen_8993_relaxed__1_relaxed.cif,-1.2107282,KNaTl5Cl8_gen_8993_relaxed__1,4.0,2.598076211353316
CrystalLLM-with-sg,formula_KLiNbSe3_gen_4731_relaxed__1_relaxed.cif,0.9988667,-0.2406497607166755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLiNbSe3_gen_4731_relaxed__1_relaxed.cif,-1.2900623,KLiNbSe3_gen_4731_relaxed__1,3.0,1.1547005383792515
CrystalLLM-with-sg,formula_La3Nd13_gen_10993_relaxed__1_relaxed.cif,-0.0011836216,-0.5548804998050763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Nd13_gen_10993_relaxed__1_relaxed.cif,0.30161753,La3Nd13_gen_10993_relaxed__1,4.083333333333333,2.4986107250941583
CrystalLLM-with-sg,formula_KPbBr3_gen_10627_relaxed__1_relaxed.cif,0.996966,-1.7687001639435218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPbBr3_gen_10627_relaxed__1_relaxed.cif,-0.6679884,KPbBr3_gen_10627_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_K2HgSbAu2_gen_5937_relaxed__1_relaxed.cif,-0.0015706532,-0.021673409077164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2HgSbAu2_gen_5937_relaxed__1_relaxed.cif,-0.40211964,K2HgSbAu2_gen_5937_relaxed__1,4.333333333333333,1.4907119849998596
CrystalLLM-with-sg,formula_K3AlGa3H11_gen_4289_relaxed__1_relaxed.cif,0.9979377,-0.0347828319551378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3AlGa3H11_gen_4289_relaxed__1_relaxed.cif,-0.26112476,K3AlGa3H11_gen_4289_relaxed__1,2.0625,1.919269066598011
CrystalLLM-with-sg,formula_KLiPtO3_gen_10806_relaxed__1_relaxed.cif,0.99324584,-2.2326119854034805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLiPtO3_gen_10806_relaxed__1_relaxed.cif,-1.5592648,KLiPtO3_gen_10806_relaxed__1,2.8333333333333335,1.4624940645653537
CrystalLLM-with-sg,formula_KTl5CdHgCl10_gen_5642_relaxed__1_relaxed.cif,0.9995737,-0.4576360913487574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl5CdHgCl10_gen_5642_relaxed__1_relaxed.cif,-1.289872,KTl5CdHgCl10_gen_5642_relaxed__1,3.272727272727273,1.7104443383842527
CrystalLLM-with-sg,formula_K2RbNdBr6_gen_1732_relaxed__1_relaxed.cif,0.99645305,-0.4416845091529019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RbNdBr6_gen_1732_relaxed__1_relaxed.cif,-1.1082963,K2RbNdBr6_gen_1732_relaxed__1,3.0,2.280350850198276
CrystalLLM-with-sg,formula_La3TbPd_gen_3088_relaxed__1_relaxed.cif,-0.000462424,-0.0197378195928861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3TbPd_gen_3088_relaxed__1_relaxed.cif,-0.3320001,La3TbPd_gen_3088_relaxed__1,4.4,3.2
CrystalLLM-with-sg,formula_La2Al4Au3_gen_4646_relaxed__1_relaxed.cif,0.000642173,-1.7252838115619868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Al4Au3_gen_4646_relaxed__1_relaxed.cif,-0.70696735,La2Al4Au3_gen_4646_relaxed__1,3.8,1.16619037896906
CrystalLLM-with-sg,formula_KRb2PbI6_gen_1299_relaxed__1_relaxed.cif,0.9971026,-0.2105901875398335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2PbI6_gen_1299_relaxed__1_relaxed.cif,-1.3794656,KRb2PbI6_gen_1299_relaxed__1,3.0,2.23606797749979
CrystalLLM-with-sg,formula_KRb2LaI6_gen_9935_relaxed__1_relaxed.cif,0.9861387,-0.0443655723088183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2LaI6_gen_9935_relaxed__1_relaxed.cif,-0.90468776,KRb2LaI6_gen_9935_relaxed__1,1.7142857142857142,0.45175395145262565
CrystalLLM-with-sg,formula_K2Al2Ga3AsO10_gen_8114_relaxed__1_relaxed.cif,1.0005405,-0.4052511553902478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Al2Ga3AsO10_gen_8114_relaxed__1_relaxed.cif,-1.9762459,K2Al2Ga3AsO10_gen_8114_relaxed__1,2.8947368421052633,1.518126852826943
CrystalLLM-with-sg,formula_La4Cu3Ag_gen_752_relaxed__1_relaxed.cif,-0.0003229156,-1.4925494557352683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Cu3Ag_gen_752_relaxed__1_relaxed.cif,-0.19340251,La4Cu3Ag_gen_752_relaxed__1,3.875,1.899835519196333
CrystalLLM-with-sg,formula_La5Tl(CdIr)2_gen_7572_relaxed__1_relaxed.cif,-0.0006546229,-0.0494885314981344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Tl(CdIr)2_gen_7572_relaxed__1_relaxed.cif,-0.4626979,La5Tl(CdIr)2_gen_7572_relaxed__1,3.1818181818181817,1.9455395053666087
CrystalLLM-with-sg,formula_KPt(SeO4)2_gen_9547_relaxed__1_relaxed.cif,0.9983133,-0.7420169309496872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPt(SeO4)2_gen_9547_relaxed__1_relaxed.cif,-1.2614536,KPt(SeO4)2_gen_9547_relaxed__1,2.3333333333333335,1.9720265943665387
CrystalLLM-with-sg,formula_La3Nd2Er3_gen_2978_relaxed__1_relaxed.cif,-0.0010294989,-1.6460328967964857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Nd2Er3_gen_2978_relaxed__1_relaxed.cif,0.8839363,La3Nd2Er3_gen_2978_relaxed__1,4.0,1.5275252316519468
CrystalLLM-with-sg,formula_K2MnAgH6_gen_10678_relaxed__1_relaxed.cif,0.99447465,-0.223480629228998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2MnAgH6_gen_10678_relaxed__1_relaxed.cif,-0.23934968,K2MnAgH6_gen_10678_relaxed__1,3.6,3.32264954516723
CrystalLLM-with-sg,formula_KRb5LiHBr8_gen_8668_relaxed__1_relaxed.cif,0.9973154,-0.1076195367841492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb5LiHBr8_gen_8668_relaxed__1_relaxed.cif,-1.3487117,KRb5LiHBr8_gen_8668_relaxed__1,2.0,1.1726039399558574
CrystalLLM-with-sg,formula_La2B2IrPtN2_gen_8611_relaxed__1_relaxed.cif,-0.00095974654,-14.424003129358711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2B2IrPtN2_gen_8611_relaxed__1_relaxed.cif,-0.840253,La2B2IrPtN2_gen_8611_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-with-sg,formula_KICl4_gen_8790_relaxed__1_relaxed.cif,1.0012496,-0.4202419276214699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KICl4_gen_8790_relaxed__1_relaxed.cif,-1.2861869,KICl4_gen_8790_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_KRbCuI4_gen_6194_relaxed__1_relaxed.cif,0.99901056,-9.034488882298109e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbCuI4_gen_6194_relaxed__1_relaxed.cif,-1.0622779,KRbCuI4_gen_6194_relaxed__1,3.142857142857143,2.6954231805876008
CrystalLLM-with-sg,formula_La2AlIn3_gen_9792_relaxed__1_relaxed.cif,0.0005702339,-3.17617396405961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2AlIn3_gen_9792_relaxed__1_relaxed.cif,-0.5095248,La2AlIn3_gen_9792_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_La2SiAu3_gen_11031_relaxed__1_relaxed.cif,0.00092998147,-1.030016012009576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2SiAu3_gen_11031_relaxed__1_relaxed.cif,-0.8588183,La2SiAu3_gen_11031_relaxed__1,4.666666666666667,3.1446603773522015
CrystalLLM-with-sg,formula_KGaGe2Au3_gen_5905_relaxed__1_relaxed.cif,0.0008833669,-1.4341634922621505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KGaGe2Au3_gen_5905_relaxed__1_relaxed.cif,-0.19012971,KGaGe2Au3_gen_5905_relaxed__1,2.625,0.6959705453537527
CrystalLLM-with-sg,formula_La4Bi2SbTe_gen_8609_relaxed__1_relaxed.cif,0.003987588,-3.2676188529182726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Bi2SbTe_gen_8609_relaxed__1_relaxed.cif,-0.98659897,La4Bi2SbTe_gen_8609_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_K2NaIn3_gen_10156_relaxed__1_relaxed.cif,-0.0019366816,-0.0631843612334253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaIn3_gen_10156_relaxed__1_relaxed.cif,-0.21263671,K2NaIn3_gen_10156_relaxed__1,3.6666666666666665,1.178511301977579
CrystalLLM-with-sg,formula_KMnHF6_gen_4240_relaxed__1_relaxed.cif,1.0005121,-1.1283991936105078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMnHF6_gen_4240_relaxed__1_relaxed.cif,-2.5741303,KMnHF6_gen_4240_relaxed__1,2.0,1.699673171197595
CrystalLLM-with-sg,formula_KRb2SbI6_gen_9930_relaxed__1_relaxed.cif,0.9978614,1.5740512503427593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2SbI6_gen_9930_relaxed__1_relaxed.cif,-1.1794213,KRb2SbI6_gen_9930_relaxed__1,4.2,4.354308211415448
CrystalLLM-with-sg,formula_K4Rb4Na_gen_8020_relaxed__1_relaxed.cif,0.0008128509,-0.114408558080616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Rb4Na_gen_8020_relaxed__1_relaxed.cif,0.024283245,K4Rb4Na_gen_8020_relaxed__1,2.4285714285714284,1.6781914463529615
CrystalLLM-with-sg,formula_K3Na7Ca_gen_11944_relaxed__1_relaxed.cif,-0.0032374263,-0.0529461471366712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Na7Ca_gen_11944_relaxed__1_relaxed.cif,0.023638904,K3Na7Ca_gen_11944_relaxed__1,5.3,2.72213151776324
CrystalLLM-with-sg,formula_K4Na6S5_gen_6041_relaxed__1_relaxed.cif,0.99992347,-1.0119814409434965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Na6S5_gen_6041_relaxed__1_relaxed.cif,-1.3054917,K4Na6S5_gen_6041_relaxed__1,4.0,0.8770580193070292
CrystalLLM-with-sg,formula_La2YGa3Ag4_gen_2773_relaxed__1_relaxed.cif,-3.470853e-05,-0.8218660092107326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2YGa3Ag4_gen_2773_relaxed__1_relaxed.cif,-0.5762726,La2YGa3Ag4_gen_2773_relaxed__1,5.333333333333333,3.464101615137755
CrystalLLM-with-sg,formula_La2ScCd_gen_423_relaxed__1_relaxed.cif,-0.0009240471,-1.6983918067013677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2ScCd_gen_423_relaxed__1_relaxed.cif,-0.047507584,La2ScCd_gen_423_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_KTl4Pb_gen_948_relaxed__1_relaxed.cif,0.00063833594,-0.2206715491768489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl4Pb_gen_948_relaxed__1_relaxed.cif,-0.19332649,KTl4Pb_gen_948_relaxed__1,5.714285714285714,0.4517539514526257
CrystalLLM-with-sg,formula_K2Na9O7_gen_5526_relaxed__1_relaxed.cif,0.9993522,-2.5117001624938022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Na9O7_gen_5526_relaxed__1_relaxed.cif,-1.4145718,K2Na9O7_gen_5526_relaxed__1,3.375,0.4841229182759271
CrystalLLM-with-sg,formula_K2RbCeCl6_gen_5709_relaxed__1_relaxed.cif,0.99861515,-1.5673786011039803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2RbCeCl6_gen_5709_relaxed__1_relaxed.cif,-2.5183797,K2RbCeCl6_gen_5709_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-with-sg,formula_K2TlPO4_gen_5090_relaxed__1_relaxed.cif,0.9988066,-3.546006832791551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2TlPO4_gen_5090_relaxed__1_relaxed.cif,-1.9804877,K2TlPO4_gen_5090_relaxed__1,2.25,1.6393596310755
CrystalLLM-with-sg,formula_La3Fe2Rh2PbO12_gen_11712_relaxed__1_relaxed.cif,0.9978659,-0.0791304095740777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Fe2Rh2PbO12_gen_11712_relaxed__1_relaxed.cif,-2.1652315,La3Fe2Rh2PbO12_gen_11712_relaxed__1,2.2,1.6613247725836147
CrystalLLM-with-sg,formula_La2Pd3_gen_5734_relaxed__1_relaxed.cif,-0.0009184852,-5.3530598912524624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Pd3_gen_5734_relaxed__1_relaxed.cif,-0.8457737,La2Pd3_gen_5734_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La2EuY_gen_9917_relaxed__1_relaxed.cif,-0.0013619885,-6.157351551649268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2EuY_gen_9917_relaxed__1_relaxed.cif,0.027819589,La2EuY_gen_9917_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K3RbAu_gen_9_relaxed__1_relaxed.cif,-0.002243936,-0.2233040009173335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3RbAu_gen_9_relaxed__1_relaxed.cif,-0.2821803,K3RbAu_gen_9_relaxed__1,3.0,1.6733200530681511
CrystalLLM-with-sg,formula_K2Cd2InAu_gen_4025_relaxed__1_relaxed.cif,-0.00012052059,-0.6923122903147746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Cd2InAu_gen_4025_relaxed__1_relaxed.cif,-0.26731402,K2Cd2InAu_gen_4025_relaxed__1,2.75,0.82915619758885
CrystalLLM-with-sg,formula_KRb2Pb2Br7_gen_4735_relaxed__1_relaxed.cif,0.9969009,-0.5782921783463304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2Pb2Br7_gen_4735_relaxed__1_relaxed.cif,-1.7916102,KRb2Pb2Br7_gen_4735_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_KH2RuBr8_gen_2672_relaxed__1_relaxed.cif,0.99876165,-0.9601202281900176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KH2RuBr8_gen_2672_relaxed__1_relaxed.cif,-0.874246,KH2RuBr8_gen_2672_relaxed__1,2.1666666666666665,2.034425935955617
CrystalLLM-with-sg,formula_KTl2InBi_gen_807_relaxed__1_relaxed.cif,0.9961339,-0.2323152358040017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl2InBi_gen_807_relaxed__1_relaxed.cif,-0.16822575,KTl2InBi_gen_807_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_KTi2Sb2O7_gen_2805_relaxed__1_relaxed.cif,0.9973643,-1.194112152426853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTi2Sb2O7_gen_2805_relaxed__1_relaxed.cif,-1.5505898,KTi2Sb2O7_gen_2805_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_K2Rb3Tl3I8_gen_3699_relaxed__1_relaxed.cif,0.99192333,-0.99580673497292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Rb3Tl3I8_gen_3699_relaxed__1_relaxed.cif,-0.9708121,K2Rb3Tl3I8_gen_3699_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_KPbSI_gen_9685_relaxed__1_relaxed.cif,0.99916065,-0.179764190650915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPbSI_gen_9685_relaxed__1_relaxed.cif,-1.2377737,KPbSI_gen_9685_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_La(FeC)2_gen_2802_relaxed__1_relaxed.cif,-0.0009509772,-6.013626506335892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(FeC)2_gen_2802_relaxed__1_relaxed.cif,1.2387079,La(FeC)2_gen_2802_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_La4(ZnPt)3_gen_87_relaxed__1_relaxed.cif,-0.00055126846,-0.0212235600630131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4(ZnPt)3_gen_87_relaxed__1_relaxed.cif,-0.9072993,La4(ZnPt)3_gen_87_relaxed__1,4.583333333333333,1.552328000849763
CrystalLLM-with-sg,formula_La3Tb2TmSe6_gen_2092_relaxed__1_relaxed.cif,1.0001179,-0.7085221006934647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tb2TmSe6_gen_2092_relaxed__1_relaxed.cif,-1.8554109,La3Tb2TmSe6_gen_2092_relaxed__1,3.3333333333333335,2.0548046676563256
CrystalLLM-with-sg,formula_KRhPb_gen_3475_relaxed__1_relaxed.cif,0.9951533,4.577519486047054e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRhPb_gen_3475_relaxed__1_relaxed.cif,-0.083247334,KRhPb_gen_3475_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K4Au2ICl5_gen_8568_relaxed__1_relaxed.cif,0.9982605,-0.0531936158206396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Au2ICl5_gen_8568_relaxed__1_relaxed.cif,-1.5683483,K4Au2ICl5_gen_8568_relaxed__1,2.8,1.2489995996796797
CrystalLLM-with-sg,formula_K2BaAsH_gen_1571_relaxed__1_relaxed.cif,0.99219453,-2.538883475097108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BaAsH_gen_1571_relaxed__1_relaxed.cif,-0.07779999,K2BaAsH_gen_1571_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_La4Nd2Hg_gen_6801_relaxed__1_relaxed.cif,-0.0013582259,-0.0225723742400859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Nd2Hg_gen_6801_relaxed__1_relaxed.cif,-0.434879,La4Nd2Hg_gen_6801_relaxed__1,6.529411764705882,1.7529016971472164
CrystalLLM-with-sg,formula_La5Tl2Ag3_gen_1268_relaxed__1_relaxed.cif,0.000344418,-0.1666085760930424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Tl2Ag3_gen_1268_relaxed__1_relaxed.cif,-0.3043204,La5Tl2Ag3_gen_1268_relaxed__1,4.25,2.384848003542364
CrystalLLM-with-sg,formula_K2SrLiI6_gen_8592_relaxed__1_relaxed.cif,1.0004839,-0.0749693526294932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2SrLiI6_gen_8592_relaxed__1_relaxed.cif,-1.4015689,K2SrLiI6_gen_8592_relaxed__1,1.9,1.374772708486752
CrystalLLM-with-sg,formula_K2Sr2Eu3Ti2O11_gen_5425_relaxed__1_relaxed.cif,0.00020285696,-0.1222650112142726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Sr2Eu3Ti2O11_gen_5425_relaxed__1_relaxed.cif,-3.1910937,K2Sr2Eu3Ti2O11_gen_5425_relaxed__1,2.5,1.7175564037317668
CrystalLLM-with-sg,formula_KCuNiCl6_gen_6639_relaxed__1_relaxed.cif,0.0017442815,-0.8863096712948023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCuNiCl6_gen_6639_relaxed__1_relaxed.cif,-1.2376474,KCuNiCl6_gen_6639_relaxed__1,2.4444444444444446,1.7069212773041351
CrystalLLM-with-sg,formula_K2PtPb_gen_11811_relaxed__1_relaxed.cif,-0.001898855,-0.62689697760622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2PtPb_gen_11811_relaxed__1_relaxed.cif,-0.23805946,K2PtPb_gen_11811_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_La3MgIr_gen_7646_relaxed__1_relaxed.cif,-0.00068669766,-2.7623500489806843e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3MgIr_gen_7646_relaxed__1_relaxed.cif,-0.64972466,La3MgIr_gen_7646_relaxed__1,3.5,0.7637626158259734
CrystalLLM-with-sg,formula_K5Mg(CdBr6)2_gen_9523_relaxed__1_relaxed.cif,0.99860084,-1.5653011092322615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Mg(CdBr6)2_gen_9523_relaxed__1_relaxed.cif,-1.7927611,K5Mg(CdBr6)2_gen_9523_relaxed__1,2.5454545454545454,1.776801844153824
CrystalLLM-with-sg,formula_La3In3Rh4_gen_4224_relaxed__1_relaxed.cif,-0.00083533674,-0.0434674338593067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3In3Rh4_gen_4224_relaxed__1_relaxed.cif,-0.6552582,La3In3Rh4_gen_4224_relaxed__1,4.666666666666667,1.1785113019775793
CrystalLLM-with-sg,formula_La3TbPrY_gen_9437_relaxed__1_relaxed.cif,-0.0007224083,-0.2717571871378491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3TbPrY_gen_9437_relaxed__1_relaxed.cif,0.019348755,La3TbPrY_gen_9437_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K2Dy2BiO6_gen_6736_relaxed__1_relaxed.cif,-0.0023835711,-5.652496302895004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Dy2BiO6_gen_6736_relaxed__1_relaxed.cif,-1.8669186,K2Dy2BiO6_gen_6736_relaxed__1,2.2857142857142856,1.8294640678379568
CrystalLLM-with-sg,formula_La4ErSb2O5_gen_5235_relaxed__1_relaxed.cif,0.9962306,-4.161687782043755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4ErSb2O5_gen_5235_relaxed__1_relaxed.cif,-2.986323,La4ErSb2O5_gen_5235_relaxed__1,1.5,1.0
CrystalLLM-with-sg,formula_KLiTlPb_gen_5778_relaxed__1_relaxed.cif,0.00051417947,-1.2135650214685736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLiTlPb_gen_5778_relaxed__1_relaxed.cif,0.24258074,KLiTlPb_gen_5778_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_La3GaN_gen_3841_relaxed__1_relaxed.cif,-0.00057451054,-1.224063422095093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3GaN_gen_3841_relaxed__1_relaxed.cif,-0.87995374,La3GaN_gen_3841_relaxed__1,3.2,1.5999999999999999
CrystalLLM-with-sg,formula_La3Ce(HoAs3)2_gen_8998_relaxed__1_relaxed.cif,0.998732,-3.027428260492408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Ce(HoAs3)2_gen_8998_relaxed__1_relaxed.cif,-0.7462889,La3Ce(HoAs3)2_gen_8998_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_K2SnAu6_gen_4334_relaxed__1_relaxed.cif,0.00077551976,-5.8330031009811414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2SnAu6_gen_4334_relaxed__1_relaxed.cif,-0.22105208,K2SnAu6_gen_4334_relaxed__1,6.25,3.897114317029974
CrystalLLM-with-sg,formula_K4Na2F_gen_6350_relaxed__1_relaxed.cif,1.000524,-4.799701917846557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Na2F_gen_6350_relaxed__1_relaxed.cif,-2.2438965,K4Na2F_gen_6350_relaxed__1,2.3333333333333335,2.054804667656325
CrystalLLM-with-sg,formula_KMgV2Ge3O13_gen_10434_relaxed__1_relaxed.cif,0.99912107,-0.2172583527727215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMgV2Ge3O13_gen_10434_relaxed__1_relaxed.cif,-1.7686278,KMgV2Ge3O13_gen_10434_relaxed__1,2.1666666666666665,1.3844373104863459
CrystalLLM-with-sg,formula_La3Ce(TmSb3)2_gen_7704_relaxed__1_relaxed.cif,0.00014187768,-2.2740158840624765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Ce(TmSb3)2_gen_7704_relaxed__1_relaxed.cif,-0.6298356,La3Ce(TmSb3)2_gen_7704_relaxed__1,3.6,1.9595917942265426
CrystalLLM-with-sg,formula_K2BaCd2_gen_7480_relaxed__1_relaxed.cif,-0.001260858,6.606293342499532e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BaCd2_gen_7480_relaxed__1_relaxed.cif,-0.15127479,K2BaCd2_gen_7480_relaxed__1,4.0,2.6832815729997477
CrystalLLM-with-sg,formula_La2PrDyS4_gen_7505_relaxed__1_relaxed.cif,-0.001557041,-7.818177314363336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2PrDyS4_gen_7505_relaxed__1_relaxed.cif,-2.4488344,La2PrDyS4_gen_7505_relaxed__1,5.142857142857143,0.8329931278350428
CrystalLLM-with-sg,formula_KRbNiAs_gen_8389_relaxed__1_relaxed.cif,0.5074933,-1.7470735951952294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRbNiAs_gen_8389_relaxed__1_relaxed.cif,-0.09938379,KRbNiAs_gen_8389_relaxed__1,4.5,3.570714214271425
CrystalLLM-with-sg,formula_KPr2(SmTe2)3_gen_3611_relaxed__1_relaxed.cif,0.000895109,-0.8353407816237555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPr2(SmTe2)3_gen_3611_relaxed__1_relaxed.cif,-1.2983426,KPr2(SmTe2)3_gen_3611_relaxed__1,4.8,2.7129319932501077
CrystalLLM-with-sg,formula_KCaH6Pt_gen_11884_relaxed__1_relaxed.cif,0.9987221,-15.426199139650048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCaH6Pt_gen_11884_relaxed__1_relaxed.cif,-0.37978894,KCaH6Pt_gen_11884_relaxed__1,1.75,1.479019945774904
CrystalLLM-with-sg,formula_La2Al9Cr3Ru2_gen_1455_relaxed__1_relaxed.cif,0.0005924292,-0.0412256281461532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Al9Cr3Ru2_gen_1455_relaxed__1_relaxed.cif,-0.4389523,La2Al9Cr3Ru2_gen_1455_relaxed__1,5.933333333333334,1.6110727964792764
CrystalLLM-with-sg,formula_K5Au_gen_8944_relaxed__1_relaxed.cif,-0.0024728738,-0.0819938870337527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5Au_gen_8944_relaxed__1_relaxed.cif,-0.25586334,K5Au_gen_8944_relaxed__1,2.6,2.3748684174075834
CrystalLLM-with-sg,formula_KLiNi2Sb3_gen_8892_relaxed__1_relaxed.cif,-0.00037048012,-0.0893628507492022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLiNi2Sb3_gen_8892_relaxed__1_relaxed.cif,-0.34241417,KLiNi2Sb3_gen_8892_relaxed__1,4.75,2.165063509461097
CrystalLLM-with-sg,formula_K(NaHg)2_gen_7651_relaxed__1_relaxed.cif,-0.0015275925,-0.3403752328125508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(NaHg)2_gen_7651_relaxed__1_relaxed.cif,-0.22056977,K(NaHg)2_gen_7651_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_La11Ag7Au2_gen_10981_relaxed__1_relaxed.cif,7.840991e-05,-5.957075767528113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La11Ag7Au2_gen_10981_relaxed__1_relaxed.cif,-0.51948917,La11Ag7Au2_gen_10981_relaxed__1,5.75,1.840516231930596
CrystalLLM-with-sg,formula_K3Sr_gen_470_relaxed__1_relaxed.cif,-0.004240781,-0.070318194173487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Sr_gen_470_relaxed__1_relaxed.cif,-0.16032235,K3Sr_gen_470_relaxed__1,9.5,1.5
CrystalLLM-with-sg,formula_K13Na7_gen_8643_relaxed__1_relaxed.cif,-0.00025433302,-0.0184796847345134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K13Na7_gen_8643_relaxed__1_relaxed.cif,0.01728928,K13Na7_gen_8643_relaxed__1,5.1,2.5865034312755126
CrystalLLM-with-sg,formula_La4As2SeCl_gen_7934_relaxed__1_relaxed.cif,0.0007728413,-0.6109961544872636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4As2SeCl_gen_7934_relaxed__1_relaxed.cif,-1.923067,La4As2SeCl_gen_7934_relaxed__1,3.5,1.8027756377319946
CrystalLLM-with-sg,formula_La3Hg_gen_7166_relaxed__1_relaxed.cif,-0.0015782155,-0.5991328368451357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Hg_gen_7166_relaxed__1_relaxed.cif,-0.16784245,La3Hg_gen_7166_relaxed__1,10.5,0.8660254037844386
CrystalLLM-with-sg,formula_La(ZnPd)2_gen_11338_relaxed__1_relaxed.cif,-0.0004174076,-1.207648219125592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(ZnPd)2_gen_11338_relaxed__1_relaxed.cif,-0.41207057,La(ZnPd)2_gen_11338_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_K2CuAgSe4_gen_4067_relaxed__1_relaxed.cif,0.9991002,-2.5888125931869657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CuAgSe4_gen_4067_relaxed__1_relaxed.cif,-0.45154792,K2CuAgSe4_gen_4067_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_La2Nd(DySe2)3_gen_6430_relaxed__1_relaxed.cif,-0.0012379065,-1.0679525620666897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Nd(DySe2)3_gen_6430_relaxed__1_relaxed.cif,-1.8435086,La2Nd(DySe2)3_gen_6430_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_KBe2IrCl8_gen_3802_relaxed__1_relaxed.cif,1.0005163,-0.7891131301735123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBe2IrCl8_gen_3802_relaxed__1_relaxed.cif,-1.1598338,KBe2IrCl8_gen_3802_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_KInHgF6_gen_1858_relaxed__1_relaxed.cif,0.9989152,-0.0372283968483176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KInHgF6_gen_1858_relaxed__1_relaxed.cif,-2.5755854,KInHgF6_gen_1858_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_La2Tm2Tl2Hg3_gen_6223_relaxed__1_relaxed.cif,-0.0016335957,-0.0203016199051537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Tm2Tl2Hg3_gen_6223_relaxed__1_relaxed.cif,-0.4128765,La2Tm2Tl2Hg3_gen_6223_relaxed__1,7.0,2.8284271247461903
CrystalLLM-with-sg,formula_La3S4N_gen_10381_relaxed__1_relaxed.cif,0.9975482,-0.1118658050273902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3S4N_gen_10381_relaxed__1_relaxed.cif,-2.209581,La3S4N_gen_10381_relaxed__1,2.875,1.8328597873268975
CrystalLLM-with-sg,formula_La3TbErTl_gen_11398_relaxed__1_relaxed.cif,4.8290938e-05,-0.0487541449945594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3TbErTl_gen_11398_relaxed__1_relaxed.cif,-0.20196757,La3TbErTl_gen_11398_relaxed__1,3.4545454545454546,2.0164611829835306
CrystalLLM-with-sg,formula_KNa2(CdAu)2_gen_7732_relaxed__1_relaxed.cif,-0.0047574416,-1.1455182615118469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2(CdAu)2_gen_7732_relaxed__1_relaxed.cif,-0.22938949,KNa2(CdAu)2_gen_7732_relaxed__1,3.0,2.886751345948129
CrystalLLM-with-sg,formula_La(NbIr)2_gen_3402_relaxed__1_relaxed.cif,-0.00067450106,-0.2109681717896131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(NbIr)2_gen_3402_relaxed__1_relaxed.cif,-0.08327288,La(NbIr)2_gen_3402_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_KCoBr3_gen_980_relaxed__1_relaxed.cif,0.99767375,-0.8311964937778243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCoBr3_gen_980_relaxed__1_relaxed.cif,-1.262363,KCoBr3_gen_980_relaxed__1,2.2222222222222223,1.6850834320114556
CrystalLLM-with-sg,formula_La2Ni4(PH)3_gen_1111_relaxed__1_relaxed.cif,-0.0014529079,-0.0415504557190805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ni4(PH)3_gen_1111_relaxed__1_relaxed.cif,-0.86961734,La2Ni4(PH)3_gen_1111_relaxed__1,2.4166666666666665,1.3202482931462383
CrystalLLM-with-sg,formula_La2SiNi_gen_9381_relaxed__1_relaxed.cif,-3.0256808e-05,-0.1082217909271222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2SiNi_gen_9381_relaxed__1_relaxed.cif,-0.7595012,La2SiNi_gen_9381_relaxed__1,5.5,1.5
CrystalLLM-with-sg,formula_La2SiSb(AsS3)2_gen_2919_relaxed__1_relaxed.cif,0.9986744,-0.1226756561956556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2SiSb(AsS3)2_gen_2919_relaxed__1_relaxed.cif,-1.2928652,La2SiSb(AsS3)2_gen_2919_relaxed__1,2.3076923076923075,1.7269187938956654
CrystalLLM-with-sg,formula_K3RbHgAu_gen_8597_relaxed__1_relaxed.cif,-0.0028822795,-0.0487397042650358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3RbHgAu_gen_8597_relaxed__1_relaxed.cif,-0.30615425,K3RbHgAu_gen_8597_relaxed__1,3.6363636363636362,1.5534552264213692
CrystalLLM-with-sg,formula_K2Hg5BiAu2_gen_5707_relaxed__1_relaxed.cif,-0.0011100955,-5.1930239206433353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Hg5BiAu2_gen_5707_relaxed__1_relaxed.cif,-0.21242401,K2Hg5BiAu2_gen_5707_relaxed__1,4.222222222222222,1.314684396244359
CrystalLLM-with-sg,formula_KTlCoF6_gen_2421_relaxed__1_relaxed.cif,1.0010782,-7.331806061587845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlCoF6_gen_2421_relaxed__1_relaxed.cif,-2.327467,KTlCoF6_gen_2421_relaxed__1,2.0,1.699673171197595
CrystalLLM-with-sg,formula_K2Rb5Li_gen_10340_relaxed__1_relaxed.cif,-0.0043764636,-0.157607972473399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Rb5Li_gen_10340_relaxed__1_relaxed.cif,0.007356584,K2Rb5Li_gen_10340_relaxed__1,3.5,1.118033988749895
CrystalLLM-with-sg,formula_K7(NaCd)2_gen_6458_relaxed__1_relaxed.cif,-0.0030312948,-0.343501067817574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K7(NaCd)2_gen_6458_relaxed__1_relaxed.cif,-0.049951807,K7(NaCd)2_gen_6458_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_K4Er2CdTe8Au_gen_682_relaxed__1_relaxed.cif,0.9986005,-0.0264968689830633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Er2CdTe8Au_gen_682_relaxed__1_relaxed.cif,-1.1021385,K4Er2CdTe8Au_gen_682_relaxed__1,2.7058823529411766,1.2725475089872904
CrystalLLM-with-sg,formula_K2Bi3_gen_9508_relaxed__1_relaxed.cif,-0.00040016696,-5.5568228467857184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Bi3_gen_9508_relaxed__1_relaxed.cif,-0.37730217,K2Bi3_gen_9508_relaxed__1,6.6,3.6660605559646715
CrystalLLM-with-sg,formula_La(ZnAu)2_gen_4337_relaxed__1_relaxed.cif,-0.00037141517,-1.0840009733038447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(ZnAu)2_gen_4337_relaxed__1_relaxed.cif,-0.3098921,La(ZnAu)2_gen_4337_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_KSmCl6_gen_6560_relaxed__1_relaxed.cif,1.0008718,-0.15048375920407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSmCl6_gen_6560_relaxed__1_relaxed.cif,-2.6305022,KSmCl6_gen_6560_relaxed__1,2.6666666666666665,1.7480147469502525
CrystalLLM-with-sg,formula_KSr(SbPd)2_gen_8027_relaxed__1_relaxed.cif,-0.00022811815,-6.288139249434906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSr(SbPd)2_gen_8027_relaxed__1_relaxed.cif,-0.75874615,KSr(SbPd)2_gen_8027_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_La4C5F3_gen_8770_relaxed__1_relaxed.cif,0.99922276,-0.5707048967393197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4C5F3_gen_8770_relaxed__1_relaxed.cif,-2.5538902,La4C5F3_gen_8770_relaxed__1,2.6666666666666665,1.5986105077709065
CrystalLLM-with-sg,formula_La4Co2HPd_gen_5073_relaxed__1_relaxed.cif,-0.00093466043,-26.12555891257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Co2HPd_gen_5073_relaxed__1_relaxed.cif,-0.058325008,La4Co2HPd_gen_5073_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_K3ScCl6_gen_9876_relaxed__1_relaxed.cif,-0.00056160986,-4.033786250513115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3ScCl6_gen_9876_relaxed__1_relaxed.cif,-1.9038211,K3ScCl6_gen_9876_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_La4CuBi5O_gen_6570_relaxed__1_relaxed.cif,-0.00040511414,-3.569597337008037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4CuBi5O_gen_6570_relaxed__1_relaxed.cif,-1.4215087,La4CuBi5O_gen_6570_relaxed__1,1.7,0.6403124237432849
CrystalLLM-with-sg,formula_La2As3Pd4Pt_gen_5201_relaxed__1_relaxed.cif,-0.00017040223,-1.273993540933152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2As3Pd4Pt_gen_5201_relaxed__1_relaxed.cif,-1.0670649,La2As3Pd4Pt_gen_5201_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_KNa2Sm3O6_gen_3493_relaxed__1_relaxed.cif,1.0010486,-2.931989739692193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa2Sm3O6_gen_3493_relaxed__1_relaxed.cif,-2.875112,KNa2Sm3O6_gen_3493_relaxed__1,3.25,0.924211375534118
CrystalLLM-with-sg,formula_La2(TbIn)3_gen_2717_relaxed__1_relaxed.cif,0.00023001432,-2.1699999033650954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2(TbIn)3_gen_2717_relaxed__1_relaxed.cif,-0.12274814,La2(TbIn)3_gen_2717_relaxed__1,6.5,1.8027756377319946
CrystalLLM-with-sg,formula_La2NdCu_gen_10763_relaxed__1_relaxed.cif,-0.00068488717,-8.933363635242251e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2NdCu_gen_10763_relaxed__1_relaxed.cif,-0.057092592,La2NdCu_gen_10763_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_KSr2LaCl8_gen_9172_relaxed__1_relaxed.cif,1.0003566,-2.6348343154477067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSr2LaCl8_gen_9172_relaxed__1_relaxed.cif,-2.7143605,KSr2LaCl8_gen_9172_relaxed__1,2.6666666666666665,1.4907119849998596
CrystalLLM-with-sg,formula_KPb3Au2_gen_3173_relaxed__1_relaxed.cif,-0.0006295219,-0.19726230247214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KPb3Au2_gen_3173_relaxed__1_relaxed.cif,-0.16765836,KPb3Au2_gen_3173_relaxed__1,7.0,4.281744192888376
CrystalLLM-with-sg,formula_K2InPt_gen_8370_relaxed__1_relaxed.cif,0.00018216297,-1.4146599840748728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2InPt_gen_8370_relaxed__1_relaxed.cif,-0.24845552,K2InPt_gen_8370_relaxed__1,3.0,0.816496580927726
CrystalLLM-with-sg,formula_La(YPt)2_gen_8682_relaxed__1_relaxed.cif,-0.0010952353,-2.3846214248173747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(YPt)2_gen_8682_relaxed__1_relaxed.cif,-0.36116087,La(YPt)2_gen_8682_relaxed__1,7.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_KZrNiS3_gen_1676_relaxed__1_relaxed.cif,0.99951184,-0.3904737939469659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KZrNiS3_gen_1676_relaxed__1_relaxed.cif,-1.4467748,KZrNiS3_gen_1676_relaxed__1,2.8333333333333335,2.0344259359556176
CrystalLLM-with-sg,formula_K5ZnPb2_gen_7466_relaxed__1_relaxed.cif,0.99636924,-0.8565000922534891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5ZnPb2_gen_7466_relaxed__1_relaxed.cif,-0.04948543,K5ZnPb2_gen_7466_relaxed__1,3.142857142857143,1.4568627181693672
CrystalLLM-with-sg,formula_K2Cd2Ag_gen_5651_relaxed__1_relaxed.cif,-0.00090019405,-1.446848922779574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Cd2Ag_gen_5651_relaxed__1_relaxed.cif,-0.010417938,K2Cd2Ag_gen_5651_relaxed__1,6.857142857142857,2.0995626366712954
CrystalLLM-with-sg,formula_La6CdSn_gen_536_relaxed__1_relaxed.cif,-0.00012530014,-8.64786761157147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La6CdSn_gen_536_relaxed__1_relaxed.cif,-0.31129545,La6CdSn_gen_536_relaxed__1,6.0,0.8660254037844386
CrystalLLM-with-sg,formula_K2TlHg_gen_3063_relaxed__1_relaxed.cif,-0.002222009,-1.0007911809348624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2TlHg_gen_3063_relaxed__1_relaxed.cif,-0.07034457,K2TlHg_gen_3063_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_KMnPbCl5_gen_1803_relaxed__1_relaxed.cif,1.0006701,-0.1522148951457596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMnPbCl5_gen_1803_relaxed__1_relaxed.cif,-1.6657586,KMnPbCl5_gen_1803_relaxed__1,1.8823529411764706,1.5294117647058822
CrystalLLM-with-sg,formula_K9Ag6Pb5_gen_6201_relaxed__1_relaxed.cif,0.99916553,-0.6282313811510764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K9Ag6Pb5_gen_6201_relaxed__1_relaxed.cif,-0.18468203,K9Ag6Pb5_gen_6201_relaxed__1,4.2,1.5362291495737215
CrystalLLM-with-sg,formula_La2Cd_gen_9360_relaxed__1_relaxed.cif,-0.0009650141,-3.7731417897280344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Cd_gen_9360_relaxed__1_relaxed.cif,-0.2055354,La2Cd_gen_9360_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_KHoSe3_gen_5054_relaxed__1_relaxed.cif,0.9993477,-0.8162735735195388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KHoSe3_gen_5054_relaxed__1_relaxed.cif,-1.4794269,KHoSe3_gen_5054_relaxed__1,3.0,1.7888543819998317
CrystalLLM-with-sg,formula_K2BaPbF8_gen_11408_relaxed__1_relaxed.cif,0.9980328,-5.587082827775956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2BaPbF8_gen_11408_relaxed__1_relaxed.cif,-3.124338,K2BaPbF8_gen_11408_relaxed__1,5.142857142857143,0.8329931278350431
CrystalLLM-with-sg,formula_K5RbHg2_gen_153_relaxed__1_relaxed.cif,-0.0027631745,3.8396574151846186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K5RbHg2_gen_153_relaxed__1_relaxed.cif,-0.21797267,K5RbHg2_gen_153_relaxed__1,5.5,1.5
CrystalLLM-with-sg,formula_KLiDy2Cl8_gen_2494_relaxed__1_relaxed.cif,1.0009816,-0.4482321285315043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLiDy2Cl8_gen_2494_relaxed__1_relaxed.cif,-1.8832669,KLiDy2Cl8_gen_2494_relaxed__1,2.5454545454545454,1.5587661999529316
CrystalLLM-with-sg,formula_K3S(O2F)2_gen_4466_relaxed__1_relaxed.cif,1.0001477,-1.6943750703520344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3S(O2F)2_gen_4466_relaxed__1_relaxed.cif,-1.7882495,K3S(O2F)2_gen_4466_relaxed__1,2.6,2.154065922853802
CrystalLLM-with-sg,formula_KTlHg2_gen_4111_relaxed__1_relaxed.cif,-0.002276592,-0.7260197056953933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlHg2_gen_4111_relaxed__1_relaxed.cif,-0.15723594,KTlHg2_gen_4111_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_La3Y7Sn8_gen_3884_relaxed__1_relaxed.cif,0.0003169477,-0.9773501926918926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Y7Sn8_gen_3884_relaxed__1_relaxed.cif,-0.66516733,La3Y7Sn8_gen_3884_relaxed__1,4.5,1.91049731745428
CrystalLLM-with-sg,formula_KNd(GaBr3)2_gen_6777_relaxed__1_relaxed.cif,0.99724483,-2.279741795485821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNd(GaBr3)2_gen_6777_relaxed__1_relaxed.cif,-1.8974475,KNd(GaBr3)2_gen_6777_relaxed__1,3.3333333333333335,1.8856180831641265
CrystalLLM-with-sg,formula_KV2O5_gen_11486_relaxed__1_relaxed.cif,0.9989517,-6.66386614288522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KV2O5_gen_11486_relaxed__1_relaxed.cif,-1.7075552,KV2O5_gen_11486_relaxed__1,1.8333333333333333,1.4624940645653537
CrystalLLM-with-sg,formula_KTl3Sn_gen_251_relaxed__1_relaxed.cif,0.9360517,-1.3823783167817134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl3Sn_gen_251_relaxed__1_relaxed.cif,-0.17550525,KTl3Sn_gen_251_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-with-sg,formula_K2Rb(BaSr)2_gen_6975_relaxed__1_relaxed.cif,-0.0018523,-2.010443614321748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Rb(BaSr)2_gen_6975_relaxed__1_relaxed.cif,-1.391092,K2Rb(BaSr)2_gen_6975_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_K(IO3)2_gen_10922_relaxed__1_relaxed.cif,-0.0006376989,-0.1528264289366636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(IO3)2_gen_10922_relaxed__1_relaxed.cif,-0.48404574,K(IO3)2_gen_10922_relaxed__1,1.2,0.4
CrystalLLM-with-sg,formula_La3PrNdIn_gen_128_relaxed__1_relaxed.cif,-1.052022e-05,-0.0786610384471181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3PrNdIn_gen_128_relaxed__1_relaxed.cif,-0.26142114,La3PrNdIn_gen_128_relaxed__1,5.75,1.3919410907075054
CrystalLLM-with-sg,formula_KTlSn3Te4_gen_7987_relaxed__1_relaxed.cif,0.99894774,-0.1780572887963896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlSn3Te4_gen_7987_relaxed__1_relaxed.cif,-0.52376664,KTlSn3Te4_gen_7987_relaxed__1,3.625,1.5761900266148114
CrystalLLM-with-sg,formula_La4SmDy2Tm_gen_1556_relaxed__1_relaxed.cif,-0.0008561313,-2.5203176461025154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4SmDy2Tm_gen_1556_relaxed__1_relaxed.cif,0.51455677,La4SmDy2Tm_gen_1556_relaxed__1,5.714285714285714,3.534090536243709
CrystalLLM-with-sg,formula_La5Tb2Pr2Y3_gen_1764_relaxed__1_relaxed.cif,-0.0005493611,-0.2687916488202068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Tb2Pr2Y3_gen_1764_relaxed__1_relaxed.cif,0.020645559,La5Tb2Pr2Y3_gen_1764_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_K3Tl4FeBr12_gen_8647_relaxed__1_relaxed.cif,0.9956521,-0.3779030632425715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Tl4FeBr12_gen_8647_relaxed__1_relaxed.cif,-1.3953174,K3Tl4FeBr12_gen_8647_relaxed__1,2.7058823529411766,1.600173001027699
CrystalLLM-with-sg,formula_K4RbAu_gen_149_relaxed__1_relaxed.cif,-0.0020754263,-1.004570960094045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4RbAu_gen_149_relaxed__1_relaxed.cif,-0.3166831,K4RbAu_gen_149_relaxed__1,2.909090909090909,1.729663417312768
CrystalLLM-with-sg,formula_La4CoAg_gen_6200_relaxed__1_relaxed.cif,4.7504902e-05,-8.384698372094976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4CoAg_gen_6200_relaxed__1_relaxed.cif,-0.14503856,La4CoAg_gen_6200_relaxed__1,2.1666666666666665,1.863389981249825
CrystalLLM-with-sg,formula_KAgF3_gen_1815_relaxed__1_relaxed.cif,0.9989712,-6.264647614546244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAgF3_gen_1815_relaxed__1_relaxed.cif,-1.8653502,KAgF3_gen_1815_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_La2RhAu_gen_248_relaxed__1_relaxed.cif,-0.00077503175,-2.0857083448645453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2RhAu_gen_248_relaxed__1_relaxed.cif,-0.7750207,La2RhAu_gen_248_relaxed__1,6.0,2.345207879911715
CrystalLLM-with-sg,formula_La5InPb3_gen_11645_relaxed__1_relaxed.cif,0.0004088059,-4.472580022940605e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5InPb3_gen_11645_relaxed__1_relaxed.cif,-0.59228265,La5InPb3_gen_11645_relaxed__1,8.0,0.816496580927726
CrystalLLM-with-sg,formula_La2IrPb_gen_7530_relaxed__1_relaxed.cif,-0.00055160373,-1.1734786916859608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2IrPb_gen_7530_relaxed__1_relaxed.cif,-0.63030493,La2IrPb_gen_7530_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_La2InHg_gen_9431_relaxed__1_relaxed.cif,-0.0016941391,-8.032974785004178e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2InHg_gen_9431_relaxed__1_relaxed.cif,-0.50115705,La2InHg_gen_9431_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_K3Li2BeO3F_gen_3474_relaxed__1_relaxed.cif,0.99840355,-2.974660445231358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Li2BeO3F_gen_3474_relaxed__1_relaxed.cif,-2.1423478,K3Li2BeO3F_gen_3474_relaxed__1,2.5,1.5652475842498528
CrystalLLM-with-sg,formula_KLi2In_gen_10790_relaxed__1_relaxed.cif,-0.002780743,1.0721237285634905e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLi2In_gen_10790_relaxed__1_relaxed.cif,0.35564694,KLi2In_gen_10790_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_KVAg2F6_gen_6992_relaxed__1_relaxed.cif,0.99804246,-0.4769057763984601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KVAg2F6_gen_6992_relaxed__1_relaxed.cif,-2.3821564,KVAg2F6_gen_6992_relaxed__1,2.45,1.6874537030686203
CrystalLLM-with-sg,formula_La2PdAu_gen_250_relaxed__1_relaxed.cif,0.00048680604,-1.1328924881967222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2PdAu_gen_250_relaxed__1_relaxed.cif,-0.29863566,La2PdAu_gen_250_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_K2NaPrBr6_gen_7435_relaxed__1_relaxed.cif,0.9984977,-1.7553032638251287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2NaPrBr6_gen_7435_relaxed__1_relaxed.cif,-1.9859983,K2NaPrBr6_gen_7435_relaxed__1,4.222222222222222,1.4740554623801776
CrystalLLM-with-sg,formula_K7CuO4_gen_10044_relaxed__1_relaxed.cif,0.00017077476,-1.5819100860580768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K7CuO4_gen_10044_relaxed__1_relaxed.cif,-0.77722406,K7CuO4_gen_10044_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-with-sg,formula_K3Nd3TmTe8_gen_1314_relaxed__1_relaxed.cif,0.99687755,-1.3419942486002836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Nd3TmTe8_gen_1314_relaxed__1_relaxed.cif,-1.2624805,K3Nd3TmTe8_gen_1314_relaxed__1,5.0,2.943920288775949
CrystalLLM-with-sg,formula_La2SnRu2_gen_338_relaxed__1_relaxed.cif,0.0002874434,-7.038096967047656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2SnRu2_gen_338_relaxed__1_relaxed.cif,-0.47052443,La2SnRu2_gen_338_relaxed__1,1.6,1.2
CrystalLLM-with-sg,formula_La4Tb5HoEr2_gen_11320_relaxed__1_relaxed.cif,-0.00041668862,-0.0313886731596289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Tb5HoEr2_gen_11320_relaxed__1_relaxed.cif,0.091063306,La4Tb5HoEr2_gen_11320_relaxed__1,6.888888888888889,2.1314806770278754
CrystalLLM-with-sg,formula_K2In2Ag3Te5_gen_3314_relaxed__1_relaxed.cif,0.011150472,-1.5166071606748528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2In2Ag3Te5_gen_3314_relaxed__1_relaxed.cif,-0.5779037,K2In2Ag3Te5_gen_3314_relaxed__1,3.6363636363636362,1.1499191491521379
CrystalLLM-with-sg,formula_La2Sm6Dy3Er_gen_8709_relaxed__1_relaxed.cif,-0.00078451633,-1.4814136975771626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Sm6Dy3Er_gen_8709_relaxed__1_relaxed.cif,0.6002015,La2Sm6Dy3Er_gen_8709_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_KBa2Sr_gen_7131_relaxed__1_relaxed.cif,-0.003477551,-0.3660285461892533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa2Sr_gen_7131_relaxed__1_relaxed.cif,0.026283175,KBa2Sr_gen_7131_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_KCd2SnIr_gen_5914_relaxed__1_relaxed.cif,0.0014062412,-2.2974706037042374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCd2SnIr_gen_5914_relaxed__1_relaxed.cif,0.22651377,KCd2SnIr_gen_5914_relaxed__1,4.4,3.8781438859330635
CrystalLLM-with-sg,formula_K3Te4Pb3_gen_8642_relaxed__1_relaxed.cif,0.99918175,-0.2054112824329063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Te4Pb3_gen_8642_relaxed__1_relaxed.cif,-0.7901615,K3Te4Pb3_gen_8642_relaxed__1,3.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_K2CoCl4_gen_9066_relaxed__1_relaxed.cif,1.000193,-0.0302811059275127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2CoCl4_gen_9066_relaxed__1_relaxed.cif,-1.4875455,K2CoCl4_gen_9066_relaxed__1,3.0,1.9685019685029528
CrystalLLM-with-sg,formula_KMnTl2F6_gen_3353_relaxed__1_relaxed.cif,0.00084475055,-1.505676169168295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMnTl2F6_gen_3353_relaxed__1_relaxed.cif,-2.4258404,KMnTl2F6_gen_3353_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_K2PrF7_gen_4379_relaxed__1_relaxed.cif,0.9646882,-2.7646757052531155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2PrF7_gen_4379_relaxed__1_relaxed.cif,-3.456546,K2PrF7_gen_4379_relaxed__1,3.4285714285714284,1.6781914463529615
CrystalLLM-with-sg,formula_K11Na(InHg3)2_gen_9970_relaxed__1_relaxed.cif,-0.003462281,-0.1847841647790414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K11Na(InHg3)2_gen_9970_relaxed__1_relaxed.cif,-0.19897297,K11Na(InHg3)2_gen_9970_relaxed__1,3.0,1.5894388284780525
CrystalLLM-with-sg,formula_K3La(YTe3)2_gen_6044_relaxed__1_relaxed.cif,-0.0020470247,-0.9220881811613282,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3La(YTe3)2_gen_6044_relaxed__1_relaxed.cif,-1.4325013,K3La(YTe3)2_gen_6044_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_KTl4_gen_323_relaxed__1_relaxed.cif,-0.0010457858,-0.4558373823549091,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl4_gen_323_relaxed__1_relaxed.cif,-0.11786805,KTl4_gen_323_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-with-sg,formula_La4Tl2O_gen_1387_relaxed__1_relaxed.cif,0.026452292,-6.394403205911999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Tl2O_gen_1387_relaxed__1_relaxed.cif,-2.5404248,La4Tl2O_gen_1387_relaxed__1,3.217391304347826,1.0196555999616153
CrystalLLM-with-sg,formula_La3Ce_gen_7708_relaxed__1_relaxed.cif,-0.0009909794,-3.111025937153769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Ce_gen_7708_relaxed__1_relaxed.cif,0.049860343,La3Ce_gen_7708_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_KTl2SnCl5_gen_2640_relaxed__1_relaxed.cif,1.0015861,-1.4405513857838417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTl2SnCl5_gen_2640_relaxed__1_relaxed.cif,-1.5228982,KTl2SnCl5_gen_2640_relaxed__1,3.25,1.6393596310755
CrystalLLM-with-sg,formula_K7Cd_gen_4906_relaxed__1_relaxed.cif,-0.0040832907,-0.0228403430700915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K7Cd_gen_4906_relaxed__1_relaxed.cif,-0.021797746,K7Cd_gen_4906_relaxed__1,3.0,2.160246899469287
CrystalLLM-with-sg,formula_La3Ho5(TlC)2_gen_6820_relaxed__1_relaxed.cif,-0.00041998178,-1.85604112208384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Ho5(TlC)2_gen_6820_relaxed__1_relaxed.cif,-0.31109452,La3Ho5(TlC)2_gen_6820_relaxed__1,2.6666666666666665,2.4267032964268394
CrystalLLM-with-sg,formula_La3PrN_gen_3624_relaxed__1_relaxed.cif,-0.0013056993,-9.867282444562077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3PrN_gen_3624_relaxed__1_relaxed.cif,-0.58593327,La3PrN_gen_3624_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_KFeGeO4_gen_11696_relaxed__1_relaxed.cif,0.9977082,-1.976178053007928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KFeGeO4_gen_11696_relaxed__1_relaxed.cif,-1.8336384,KFeGeO4_gen_11696_relaxed__1,2.142857142857143,0.989743318610787
CrystalLLM-with-sg,formula_La6Bi3IrS2_gen_6553_relaxed__1_relaxed.cif,-0.0011754781,-0.3028949590937932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La6Bi3IrS2_gen_6553_relaxed__1_relaxed.cif,-1.1475801,La6Bi3IrS2_gen_6553_relaxed__1,4.857142857142857,0.6388765649999399
CrystalLLM-with-sg,formula_K2MnPbBr6_gen_3593_relaxed__1_relaxed.cif,0.999838,-0.6180567868507285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2MnPbBr6_gen_3593_relaxed__1_relaxed.cif,-1.3624573,K2MnPbBr6_gen_3593_relaxed__1,3.0,2.449489742783178
CrystalLLM-with-sg,formula_KLaBr4_gen_7033_relaxed__1_relaxed.cif,0.9979501,-0.8573638314566931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLaBr4_gen_7033_relaxed__1_relaxed.cif,-2.2254765,KLaBr4_gen_7033_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_KTlBr2_gen_8759_relaxed__1_relaxed.cif,0.99708784,-0.6748326703397859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTlBr2_gen_8759_relaxed__1_relaxed.cif,-1.3822645,KTlBr2_gen_8759_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_KLaMgF6_gen_9487_relaxed__1_relaxed.cif,1.0012442,-0.7186691753186479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KLaMgF6_gen_9487_relaxed__1_relaxed.cif,-3.9048314,KLaMgF6_gen_9487_relaxed__1,2.7777777777777777,2.2249982660556427
CrystalLLM-with-sg,formula_K2Tb3Al7_gen_214_relaxed__1_relaxed.cif,0.00022586063,-1.2869789249429712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Tb3Al7_gen_214_relaxed__1_relaxed.cif,-0.3052546,K2Tb3Al7_gen_214_relaxed__1,8.833333333333334,4.506168611531924
CrystalLLM-with-sg,formula_La4RuPtCl2_gen_9942_relaxed__1_relaxed.cif,0.0004974976,-0.178114395463183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4RuPtCl2_gen_9942_relaxed__1_relaxed.cif,-1.4660646,La4RuPtCl2_gen_9942_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_K2ZnAu_gen_7924_relaxed__1_relaxed.cif,-0.0011036322,-1.3022170297818164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2ZnAu_gen_7924_relaxed__1_relaxed.cif,-0.35803756,K2ZnAu_gen_7924_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_K3Li3Mg2Br12_gen_4201_relaxed__1_relaxed.cif,0.99741495,-0.1021730320146948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Li3Mg2Br12_gen_4201_relaxed__1_relaxed.cif,-1.825899,K3Li3Mg2Br12_gen_4201_relaxed__1,3.0,1.5634719199411433
CrystalLLM-with-sg,formula_La2ZnCu3Ge4_gen_11557_relaxed__1_relaxed.cif,-0.0002146773,-1.1486251181389969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2ZnCu3Ge4_gen_11557_relaxed__1_relaxed.cif,-0.54513514,La2ZnCu3Ge4_gen_11557_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_La(SiPt)2_gen_944_relaxed__1_relaxed.cif,-0.00025495887,-9.809255820311245e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(SiPt)2_gen_944_relaxed__1_relaxed.cif,-1.0996778,La(SiPt)2_gen_944_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_La2Dy2Ho2Er_gen_7789_relaxed__1_relaxed.cif,-0.00060379505,-0.286850080851194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Dy2Ho2Er_gen_7789_relaxed__1_relaxed.cif,0.01939559,La2Dy2Ho2Er_gen_7789_relaxed__1,11.777777777777779,0.41573970964154905
CrystalLLM-with-sg,formula_KTbIn4_gen_3729_relaxed__1_relaxed.cif,-0.0010977238,1.3422668154426378e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTbIn4_gen_3729_relaxed__1_relaxed.cif,0.21961316,KTbIn4_gen_3729_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_La13Al5Tl2_gen_8518_relaxed__1_relaxed.cif,0.0008728653,-0.712193583314649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La13Al5Tl2_gen_8518_relaxed__1_relaxed.cif,-0.35067475,La13Al5Tl2_gen_8518_relaxed__1,3.7857142857142856,1.7799908277681586
CrystalLLM-with-sg,formula_KMnPb2F8_gen_11319_relaxed__1_relaxed.cif,0.9991956,-0.9407993759749788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KMnPb2F8_gen_11319_relaxed__1_relaxed.cif,-2.8091762,KMnPb2F8_gen_11319_relaxed__1,2.3333333333333335,1.4337208778404378
CrystalLLM-with-sg,formula_K2ErBr7_gen_238_relaxed__1_relaxed.cif,0.9983882,-0.4979457680814756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2ErBr7_gen_238_relaxed__1_relaxed.cif,-1.5678719,K2ErBr7_gen_238_relaxed__1,2.3076923076923075,1.5384615384615383
CrystalLLM-with-sg,formula_La3(GeRh)4_gen_3110_relaxed__1_relaxed.cif,0.00015655532,-2.119400013972367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3(GeRh)4_gen_3110_relaxed__1_relaxed.cif,-0.415729,La3(GeRh)4_gen_3110_relaxed__1,1.6,1.2
CrystalLLM-with-sg,formula_KNO3_gen_7486_relaxed__1_relaxed.cif,0.99986017,-0.7619155328474996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNO3_gen_7486_relaxed__1_relaxed.cif,-1.473137,KNO3_gen_7486_relaxed__1,3.0,3.0983866769659336
CrystalLLM-with-sg,formula_K2Tl13Rh3Pb2_gen_10703_relaxed__1_relaxed.cif,0.0011184141,-0.0208784702321982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Tl13Rh3Pb2_gen_10703_relaxed__1_relaxed.cif,-0.03568375,K2Tl13Rh3Pb2_gen_10703_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_K2Zn2Sb2Se_gen_9362_relaxed__1_relaxed.cif,0.0010408834,-2.310347005320613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Zn2Sb2Se_gen_9362_relaxed__1_relaxed.cif,-0.55269873,K2Zn2Sb2Se_gen_9362_relaxed__1,2.857142857142857,1.7261494247992248
CrystalLLM-with-sg,formula_La2CeSc_gen_5132_relaxed__1_relaxed.cif,-0.0011975169,-5.6830103064893394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2CeSc_gen_5132_relaxed__1_relaxed.cif,0.13396674,La2CeSc_gen_5132_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_KGeF6_gen_1053_relaxed__1_relaxed.cif,1.0020283,-0.5390733467777286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KGeF6_gen_1053_relaxed__1_relaxed.cif,-2.799565,KGeF6_gen_1053_relaxed__1,3.0,3.774917217635375
CrystalLLM-with-sg,formula_K8BiTe3_gen_234_relaxed__1_relaxed.cif,-0.0027446263,-1.097406888196495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K8BiTe3_gen_234_relaxed__1_relaxed.cif,-0.45389888,K8BiTe3_gen_234_relaxed__1,4.222222222222222,3.3259176771323924
CrystalLLM-with-sg,formula_K3BiF7_gen_3899_relaxed__1_relaxed.cif,0.9997035,-3.520758387613593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3BiF7_gen_3899_relaxed__1_relaxed.cif,-2.624105,K3BiF7_gen_3899_relaxed__1,2.5,0.7071067811865476
CrystalLLM-with-sg,formula_KCe2Tl3F12_gen_8214_relaxed__1_relaxed.cif,0.9986646,-0.0205972324043971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCe2Tl3F12_gen_8214_relaxed__1_relaxed.cif,-3.401279,KCe2Tl3F12_gen_8214_relaxed__1,3.3529411764705883,2.6555419624225207
CrystalLLM-with-sg,formula_K2As2Br2O9_gen_9797_relaxed__1_relaxed.cif,0.99928284,-0.6666494374883134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2As2Br2O9_gen_9797_relaxed__1_relaxed.cif,-1.1598442,K2As2Br2O9_gen_9797_relaxed__1,1.5625,0.7880950133074057
CrystalLLM-with-sg,formula_K3Sm2HfSe6_gen_2531_relaxed__1_relaxed.cif,0.9993048,-3.2268892623768552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Sm2HfSe6_gen_2531_relaxed__1_relaxed.cif,-1.6858634,K3Sm2HfSe6_gen_2531_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_La2ErTe3_gen_7174_relaxed__1_relaxed.cif,0.0010106377,-2.701843037674653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2ErTe3_gen_7174_relaxed__1_relaxed.cif,-1.6625371,La2ErTe3_gen_7174_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_KHgPb_gen_2634_relaxed__1_relaxed.cif,-0.0025571212,-7.59880094287789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KHgPb_gen_2634_relaxed__1_relaxed.cif,-0.24638316,KHgPb_gen_2634_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_La14MgOs5_gen_4454_relaxed__1_relaxed.cif,0.00020449609,-0.0166437511859382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La14MgOs5_gen_4454_relaxed__1_relaxed.cif,-0.18969254,La14MgOs5_gen_4454_relaxed__1,2.6666666666666665,1.3743685418725538
CrystalLLM-with-sg,formula_La4P3H3Au2_gen_4074_relaxed__1_relaxed.cif,0.00030645356,-0.5150044117565172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4P3H3Au2_gen_4074_relaxed__1_relaxed.cif,-1.1654934,La4P3H3Au2_gen_4074_relaxed__1,3.727272727272727,2.4528613751330983
CrystalLLM-with-sg,formula_La4N3_gen_11276_relaxed__1_relaxed.cif,-0.0016934276,-5.522986734860515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4N3_gen_11276_relaxed__1_relaxed.cif,-1.286504,La4N3_gen_11276_relaxed__1,1.7142857142857142,0.45175395145262565
CrystalLLM-with-sg,formula_K4Cd4Pt_gen_5355_relaxed__1_relaxed.cif,-0.00046095252,-1.3319311193521217e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Cd4Pt_gen_5355_relaxed__1_relaxed.cif,-0.2150713,K4Cd4Pt_gen_5355_relaxed__1,4.666666666666667,1.6996731711975948
CrystalLLM-with-sg,formula_K3CuSe4_gen_11943_relaxed__1_relaxed.cif,0.998265,-1.7105972781787169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3CuSe4_gen_11943_relaxed__1_relaxed.cif,-0.8310125,K3CuSe4_gen_11943_relaxed__1,3.25,2.277608394786075
CrystalLLM-with-sg,formula_K2Li2BiO4_gen_9582_relaxed__1_relaxed.cif,0.99702716,-7.593433821968598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Li2BiO4_gen_9582_relaxed__1_relaxed.cif,-1.296577,K2Li2BiO4_gen_9582_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_K2H5S3_gen_6846_relaxed__1_relaxed.cif,0.99919367,-0.3404709526771304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2H5S3_gen_6846_relaxed__1_relaxed.cif,-0.6956532,K2H5S3_gen_6846_relaxed__1,2.111111111111111,2.078698548207745
CrystalLLM-with-sg,formula_La(In3Hg4)2_gen_4841_relaxed__1_relaxed.cif,-0.002338335,-0.2946040334991102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La(In3Hg4)2_gen_4841_relaxed__1_relaxed.cif,-0.17127483,La(In3Hg4)2_gen_4841_relaxed__1,6.357142857142857,1.7157731642091876
CrystalLLM-with-sg,formula_K2EuF6_gen_11269_relaxed__1_relaxed.cif,0.9977944,-2.01175667738585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2EuF6_gen_11269_relaxed__1_relaxed.cif,-3.201899,K2EuF6_gen_11269_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_La4PrHo_gen_10396_relaxed__1_relaxed.cif,-0.00045662373,-0.0300741402158646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4PrHo_gen_10396_relaxed__1_relaxed.cif,0.10656649,La4PrHo_gen_10396_relaxed__1,8.571428571428571,2.920721185751553
CrystalLLM-with-sg,formula_K6LiTi2O7_gen_11814_relaxed__1_relaxed.cif,0.99946845,-0.8643357109649378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K6LiTi2O7_gen_11814_relaxed__1_relaxed.cif,-2.6456559,K6LiTi2O7_gen_11814_relaxed__1,2.4615384615384617,1.08240363688233
CrystalLLM-with-sg,formula_La4Si2B3C_gen_9428_relaxed__1_relaxed.cif,-0.0001774393,-6.774096133244341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4Si2B3C_gen_9428_relaxed__1_relaxed.cif,-0.49380225,La4Si2B3C_gen_9428_relaxed__1,2.0833333333333335,1.1873172373979173
CrystalLLM-with-sg,formula_K2Hg2Pb_gen_6616_relaxed__1_relaxed.cif,0.070347995,-0.6108832832966965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Hg2Pb_gen_6616_relaxed__1_relaxed.cif,-0.16878614,K2Hg2Pb_gen_6616_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_La5In3HgIr_gen_7170_relaxed__1_relaxed.cif,-0.00022418424,-0.4074507050991368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5In3HgIr_gen_7170_relaxed__1_relaxed.cif,-0.6349547,La5In3HgIr_gen_7170_relaxed__1,3.2777777777777777,1.7258027296676741
CrystalLLM-with-sg,formula_La2RhCl_gen_7026_relaxed__1_relaxed.cif,1.0043526,-1.9333470003659927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2RhCl_gen_7026_relaxed__1_relaxed.cif,-1.5543838,La2RhCl_gen_7026_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-with-sg,formula_K4RbTlF6_gen_969_relaxed__1_relaxed.cif,0.9963509,-1.6918043906421742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4RbTlF6_gen_969_relaxed__1_relaxed.cif,-2.4471354,K4RbTlF6_gen_969_relaxed__1,3.142857142857143,0.989743318610787
CrystalLLM-with-sg,formula_K4Rb4Ba_gen_1061_relaxed__1_relaxed.cif,-0.0027775504,-0.3542578891191212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K4Rb4Ba_gen_1061_relaxed__1_relaxed.cif,0.014336869,K4Rb4Ba_gen_1061_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_K2In6PtRh_gen_3777_relaxed__1_relaxed.cif,-0.0016468763,-0.7213158685469669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2In6PtRh_gen_3777_relaxed__1_relaxed.cif,0.37483802,K2In6PtRh_gen_3777_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La2TbAgAu_gen_5520_relaxed__1_relaxed.cif,0.00043082982,-0.3899449931372781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2TbAgAu_gen_5520_relaxed__1_relaxed.cif,-0.44589484,La2TbAgAu_gen_5520_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_La2Ag_gen_1192_relaxed__1_relaxed.cif,-0.00042782724,-1.818039745023722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ag_gen_1192_relaxed__1_relaxed.cif,-0.18242651,La2Ag_gen_1192_relaxed__1,3.5,2.5
CrystalLLM-with-sg,formula_KBiPt_gen_11220_relaxed__1_relaxed.cif,-0.002633091,-0.4371182001727915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBiPt_gen_11220_relaxed__1_relaxed.cif,-0.058059186,KBiPt_gen_11220_relaxed__1,2.3333333333333335,1.1055415967851332
CrystalLLM-with-sg,formula_La5Y3Tm_gen_10735_relaxed__1_relaxed.cif,-0.00067636743,-0.3589011518769931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Y3Tm_gen_10735_relaxed__1_relaxed.cif,0.103242874,La5Y3Tm_gen_10735_relaxed__1,6.75,2.537222891273055
CrystalLLM-with-sg,formula_La5Dy2Ho5_gen_3083_relaxed__1_relaxed.cif,-0.00041264668,-0.0324517043548726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La5Dy2Ho5_gen_3083_relaxed__1_relaxed.cif,0.03860143,La5Dy2Ho5_gen_3083_relaxed__1,9.083333333333334,2.059867849051379
CrystalLLM-with-sg,formula_La3MgRu_gen_10789_relaxed__1_relaxed.cif,-0.0006230362,-1.6634621042502715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3MgRu_gen_10789_relaxed__1_relaxed.cif,-0.19532076,La3MgRu_gen_10789_relaxed__1,4.0,2.5298221281347035
CrystalLLM-with-sg,formula_La2TbTl_gen_367_relaxed__1_relaxed.cif,-0.00037809834,-2.057525190426615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2TbTl_gen_367_relaxed__1_relaxed.cif,-0.096005864,La2TbTl_gen_367_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_KAl2ZnGa_gen_1621_relaxed__1_relaxed.cif,-0.00056251884,-2.861687809236972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAl2ZnGa_gen_1621_relaxed__1_relaxed.cif,0.3888432,KAl2ZnGa_gen_1621_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_K2Mg3ZrS6_gen_9877_relaxed__1_relaxed.cif,1.0012991,-1.683159747680707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2Mg3ZrS6_gen_9877_relaxed__1_relaxed.cif,-1.4012784,K2Mg3ZrS6_gen_9877_relaxed__1,3.0625,1.9515618744994994
CrystalLLM-with-sg,formula_KTeAu_gen_9730_relaxed__1_relaxed.cif,0.9987564,-0.320624925899114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KTeAu_gen_9730_relaxed__1_relaxed.cif,-0.69250774,KTeAu_gen_9730_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_La3Tb7In2_gen_5528_relaxed__1_relaxed.cif,-0.0002861321,-0.6750399260350909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Tb7In2_gen_5528_relaxed__1_relaxed.cif,-0.07285896,La3Tb7In2_gen_5528_relaxed__1,5.75,0.4330127018922193
CrystalLLM-with-sg,formula_K(InCl3)2_gen_6296_relaxed__1_relaxed.cif,1.0014527,-0.0614462119051966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K(InCl3)2_gen_6296_relaxed__1_relaxed.cif,-1.5715675,K(InCl3)2_gen_6296_relaxed__1,2.4444444444444446,1.6063146994223287
CrystalLLM-with-sg,formula_La2VN4_gen_1808_relaxed__1_relaxed.cif,-0.0013986751,-2.8059000835620724e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2VN4_gen_1808_relaxed__1_relaxed.cif,-1.0662651,La2VN4_gen_1808_relaxed__1,2.0,1.1547005383792515
CrystalLLM-with-sg,formula_K7Rb4(Na2Tl)3_gen_7424_relaxed__1_relaxed.cif,-0.0013522655,-0.0289005817197876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K7Rb4(Na2Tl)3_gen_7424_relaxed__1_relaxed.cif,-0.14452763,K7Rb4(Na2Tl)3_gen_7424_relaxed__1,3.4375,0.6091746465505602
CrystalLLM-with-sg,formula_La3Sm2Ho5Er2_gen_9446_relaxed__1_relaxed.cif,-0.00061786175,-3.007099115820923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Sm2Ho5Er2_gen_9446_relaxed__1_relaxed.cif,-3.1128101,La3Sm2Ho5Er2_gen_9446_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_K3Gd3(WO6)2_gen_3922_relaxed__1_relaxed.cif,0.9991766,-0.7281299250799469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K3Gd3(WO6)2_gen_3922_relaxed__1_relaxed.cif,-2.6326604,K3Gd3(WO6)2_gen_3922_relaxed__1,2.0526315789473686,1.5719141603229556
CrystalLLM-with-sg,formula_La2Ge2Os2C_gen_3091_relaxed__1_relaxed.cif,0.0005343668,-7.9013391140570945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La2Ge2Os2C_gen_3091_relaxed__1_relaxed.cif,-0.08278209,La2Ge2Os2C_gen_3091_relaxed__1,2.0,0.9258200997725514
CrystalLLM-with-sg,formula_La3Mg_gen_6758_relaxed__1_relaxed.cif,-0.0006773658,-6.561251357452958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La3Mg_gen_6758_relaxed__1_relaxed.cif,0.024025723,La3Mg_gen_6758_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_KRb2Hg7_gen_5628_relaxed__1_relaxed.cif,-0.0013633221,-0.4065686249718902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KRb2Hg7_gen_5628_relaxed__1_relaxed.cif,-0.15225178,KRb2Hg7_gen_5628_relaxed__1,6.2,0.9797958971132713
CrystalLLM-with-sg,formula_KBa3Cu_gen_5317_relaxed__1_relaxed.cif,-0.0029083416,-0.0030959701196205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KBa3Cu_gen_5317_relaxed__1_relaxed.cif,0.026302382,KBa3Cu_gen_5317_relaxed__1,3.5,2.29128784747792
CrystalLLM-with-sg,formula_KAlIn2Bi_gen_531_relaxed__1_relaxed.cif,0.0031803623,-2.367803928855321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KAlIn2Bi_gen_531_relaxed__1_relaxed.cif,-0.14316598,KAlIn2Bi_gen_531_relaxed__1,4.8,2.993325909419153
CrystalLLM-with-sg,formula_KNa6_gen_9605_relaxed__1_relaxed.cif,-0.002746597,-0.2833512263191698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KNa6_gen_9605_relaxed__1_relaxed.cif,0.00048589706,KNa6_gen_9605_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_La4SbBr5_gen_9156_relaxed__1_relaxed.cif,-0.0020959638,-1.7261386495305566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_La4SbBr5_gen_9156_relaxed__1_relaxed.cif,-1.2758242,La4SbBr5_gen_9156_relaxed__1,2.1818181818181817,0.9359663764533636
CrystalLLM-with-sg,formula_KSrBr3_gen_9285_relaxed__1_relaxed.cif,0.9991424,-0.0468481464257477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KSrBr3_gen_9285_relaxed__1_relaxed.cif,-2.2867851,KSrBr3_gen_9285_relaxed__1,4.4,1.1135528725660042
CrystalLLM-with-sg,formula_KCd2CuF8_gen_11797_relaxed__1_relaxed.cif,0.9982171,-0.600789941127709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_KCd2CuF8_gen_11797_relaxed__1_relaxed.cif,-2.3532133,KCd2CuF8_gen_11797_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_K2LiSnCl5_gen_8396_relaxed__1_relaxed.cif,1.0003937,-1.7749470518554924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part1/formula_K2LiSnCl5_gen_8396_relaxed__1_relaxed.cif,-1.933467,K2LiSnCl5_gen_8396_relaxed__1,3.0,1.9436506316151
CrystalLLM-with-sg,formula_Pr2EuEr_gen_11648_relaxed__1_relaxed.cif,-0.00032014027,-2.0543072582792768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2EuEr_gen_11648_relaxed__1_relaxed.cif,0.011255264,Pr2EuEr_gen_11648_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaNiF4_gen_152_relaxed__1_relaxed.cif,1.0001793,-0.9166706447739832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaNiF4_gen_152_relaxed__1_relaxed.cif,-2.224472,NaNiF4_gen_152_relaxed__1,2.3333333333333335,1.5275252316519468
CrystalLLM-with-sg,formula_P3Pd7_gen_5309_relaxed__1_relaxed.cif,6.3106418e-06,-9.89164198313628e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_P3Pd7_gen_5309_relaxed__1_relaxed.cif,-0.46970373,P3Pd7_gen_5309_relaxed__1,4.0,2.345207879911715
CrystalLLM-with-sg,formula_Pr2CdAg6_gen_7849_relaxed__1_relaxed.cif,0.00043984875,-0.1434431540617575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2CdAg6_gen_7849_relaxed__1_relaxed.cif,-0.24708739,Pr2CdAg6_gen_7849_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_NdSi3Ni7H_gen_914_relaxed__1_relaxed.cif,0.00051609427,-14.53880337024731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSi3Ni7H_gen_914_relaxed__1_relaxed.cif,-0.47276667,NdSi3Ni7H_gen_914_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Pr2CuPt3_gen_5412_relaxed__1_relaxed.cif,-0.0011899471,-0.0731649189337824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2CuPt3_gen_5412_relaxed__1_relaxed.cif,-0.8802831,Pr2CuPt3_gen_5412_relaxed__1,4.8,3.54400902933387
CrystalLLM-with-sg,formula_NaTlBiPb_gen_173_relaxed__1_relaxed.cif,-0.0022213235,-1.6553131980752316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTlBiPb_gen_173_relaxed__1_relaxed.cif,-0.0753523,NaTlBiPb_gen_173_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaLiCuSn_gen_4406_relaxed__1_relaxed.cif,-0.002959881,-4.17307684875434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLiCuSn_gen_4406_relaxed__1_relaxed.cif,0.051293597,NaLiCuSn_gen_4406_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NbAl2Pd3_gen_7436_relaxed__1_relaxed.cif,0.0007133074,-2.800951330692917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbAl2Pd3_gen_7436_relaxed__1_relaxed.cif,-0.39935678,NbAl2Pd3_gen_7436_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_NaInRhO4_gen_5721_relaxed__1_relaxed.cif,-0.00044438615,-2.731930192124304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaInRhO4_gen_5721_relaxed__1_relaxed.cif,-1.2440886,NaInRhO4_gen_5721_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Nd5(DyTm)2_gen_11297_relaxed__1_relaxed.cif,-0.00024706498,-0.296458056295954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5(DyTm)2_gen_11297_relaxed__1_relaxed.cif,0.050064504,Nd5(DyTm)2_gen_11297_relaxed__1,6.857142857142857,1.7261494247992246
CrystalLLM-with-sg,formula_NdHoTm2C3_gen_10448_relaxed__1_relaxed.cif,0.0008230619,-0.0121410560687851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHoTm2C3_gen_10448_relaxed__1_relaxed.cif,-0.37210995,NdHoTm2C3_gen_10448_relaxed__1,2.875,1.3635890143294642
CrystalLLM-with-sg,formula_Nd(SnRh)2_gen_9569_relaxed__1_relaxed.cif,0.000402838,-2.844111110892675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(SnRh)2_gen_9569_relaxed__1_relaxed.cif,0.13716814,Nd(SnRh)2_gen_9569_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_NdSmDyEr4Mg_gen_11004_relaxed__1_relaxed.cif,-0.00065783784,-1.523635334967861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSmDyEr4Mg_gen_11004_relaxed__1_relaxed.cif,0.113584876,NdSmDyEr4Mg_gen_11004_relaxed__1,5.75,1.6393596310755
CrystalLLM-with-sg,formula_NaLi2LaAs2_gen_11957_relaxed__1_relaxed.cif,-0.0012306869,-0.3475888034590788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi2LaAs2_gen_11957_relaxed__1_relaxed.cif,-0.9872532,NaLi2LaAs2_gen_11957_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd12Tl2Cd3Sn_gen_3779_relaxed__1_relaxed.cif,0.00037689507,-1.167305623841136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd12Tl2Cd3Sn_gen_3779_relaxed__1_relaxed.cif,-0.3191331,Nd12Tl2Cd3Sn_gen_3779_relaxed__1,8.0,1.8856180831641267
CrystalLLM-with-sg,formula_NdSi3Pd_gen_6607_relaxed__1_relaxed.cif,0.0012624785,-5.8668658115690135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSi3Pd_gen_6607_relaxed__1_relaxed.cif,-0.18909702,NdSi3Pd_gen_6607_relaxed__1,3.8,1.5362291495737217
CrystalLLM-with-sg,formula_Ni3Cl7_gen_3570_relaxed__1_relaxed.cif,1.0046108,-0.0718469337791255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni3Cl7_gen_3570_relaxed__1_relaxed.cif,-0.96076703,Ni3Cl7_gen_3570_relaxed__1,2.888888888888889,1.0999438818457405
CrystalLLM-with-sg,formula_NaCdBiO3_gen_606_relaxed__1_relaxed.cif,1.001858,-0.1866959106023508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCdBiO3_gen_606_relaxed__1_relaxed.cif,-1.3576719,NaCdBiO3_gen_606_relaxed__1,2.923076923076923,1.2064913185660093
CrystalLLM-with-sg,formula_Pb_gen_8320_relaxed__1_relaxed.cif,-0.0010966212,7.550838566866195e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pb_gen_8320_relaxed__1_relaxed.cif,-0.041953444,Pb_gen_8320_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NdFe2Si3_gen_6519_relaxed__1_relaxed.cif,-0.0007067099,-1.0841074975243665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdFe2Si3_gen_6519_relaxed__1_relaxed.cif,-0.6081792,NdFe2Si3_gen_6519_relaxed__1,5.454545454545454,2.6752616308294837
CrystalLLM-with-sg,formula_NiRh2_gen_588_relaxed__1_relaxed.cif,-0.0010945499,-4.78258402991482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiRh2_gen_588_relaxed__1_relaxed.cif,1.2062457,NiRh2_gen_588_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaCa2MnBr8_gen_3199_relaxed__1_relaxed.cif,0.99764144,-2.013770815868332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCa2MnBr8_gen_3199_relaxed__1_relaxed.cif,-1.8724301,NaCa2MnBr8_gen_3199_relaxed__1,3.0,1.9578900207451218
CrystalLLM-with-sg,formula_NaSnSb_gen_6625_relaxed__1_relaxed.cif,-0.0012576953,-1.0178914736526203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSnSb_gen_6625_relaxed__1_relaxed.cif,-0.19883835,NaSnSb_gen_6625_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_NaSbTe2_gen_1405_relaxed__1_relaxed.cif,0.9969404,-1.3565611466613663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSbTe2_gen_1405_relaxed__1_relaxed.cif,-0.75105584,NaSbTe2_gen_1405_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nb3AlH3_gen_10698_relaxed__1_relaxed.cif,-0.0013548844,-20.52961754370731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb3AlH3_gen_10698_relaxed__1_relaxed.cif,-0.34008795,Nb3AlH3_gen_10698_relaxed__1,3.6,0.9165151389911681
CrystalLLM-with-sg,formula_NaPrTe3Pb_gen_2521_relaxed__1_relaxed.cif,0.9993181,-7.444078494027745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPrTe3Pb_gen_2521_relaxed__1_relaxed.cif,-1.0639699,NaPrTe3Pb_gen_2521_relaxed__1,4.428571428571429,1.9166296949998198
CrystalLLM-with-sg,formula_Pr3(TlCd)4_gen_4323_relaxed__1_relaxed.cif,-0.00042007864,-6.676267052177049e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr3(TlCd)4_gen_4323_relaxed__1_relaxed.cif,-0.3129398,Pr3(TlCd)4_gen_4323_relaxed__1,6.0,2.412090756622109
CrystalLLM-with-sg,formula_NaCd7Ga12_gen_4070_relaxed__1_relaxed.cif,-0.0013909601,-0.2516830399312003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCd7Ga12_gen_4070_relaxed__1_relaxed.cif,-0.07665814,NaCd7Ga12_gen_4070_relaxed__1,6.230769230769231,1.7608497141937842
CrystalLLM-with-sg,formula_Nd4TeIrSe2_gen_5313_relaxed__1_relaxed.cif,-0.00019354373,-1.1118867048542052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4TeIrSe2_gen_5313_relaxed__1_relaxed.cif,-1.5383711,Nd4TeIrSe2_gen_5313_relaxed__1,6.75,2.331844763272204
CrystalLLM-with-sg,formula_Nd5Ho5Er2_gen_8089_relaxed__1_relaxed.cif,-0.00023712963,-0.0242967366718572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Ho5Er2_gen_8089_relaxed__1_relaxed.cif,0.03636107,Nd5Ho5Er2_gen_8089_relaxed__1,8.375,0.9921567416492215
CrystalLLM-with-sg,formula_NdHoEr2_gen_7744_relaxed__1_relaxed.cif,-0.00074352697,-2.582746418387494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHoEr2_gen_7744_relaxed__1_relaxed.cif,1.4567436,NdHoEr2_gen_7744_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_NaLi(SnI3)2_gen_6981_relaxed__1_relaxed.cif,0.998858,-0.7622985928682906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi(SnI3)2_gen_6981_relaxed__1_relaxed.cif,-1.0099472,NaLi(SnI3)2_gen_6981_relaxed__1,4.666666666666667,1.3743685418725533
CrystalLLM-with-sg,formula_NaSnSe2_gen_9377_relaxed__1_relaxed.cif,-0.0011273474,-1.656727563164096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSnSe2_gen_9377_relaxed__1_relaxed.cif,-0.4989366,NaSnSe2_gen_9377_relaxed__1,6.333333333333333,0.4714045207910316
CrystalLLM-with-sg,formula_NdInIr4_gen_4702_relaxed__1_relaxed.cif,-0.00058225915,-0.5188504151034485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdInIr4_gen_4702_relaxed__1_relaxed.cif,-0.24815868,NdInIr4_gen_4702_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_NdHo(ScSb2)2_gen_9983_relaxed__1_relaxed.cif,-0.00034380704,-2.669611191718423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHo(ScSb2)2_gen_9983_relaxed__1_relaxed.cif,-0.40960878,NdHo(ScSb2)2_gen_9983_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_NiMoOsPt_gen_3829_relaxed__1_relaxed.cif,-0.0011498295,-3.73720647580858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiMoOsPt_gen_3829_relaxed__1_relaxed.cif,-0.13490568,NiMoOsPt_gen_3829_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nd3(ScIn)2_gen_4930_relaxed__1_relaxed.cif,-0.00010462105,-2.777758977325758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3(ScIn)2_gen_4930_relaxed__1_relaxed.cif,-0.11956482,Nd3(ScIn)2_gen_4930_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Pr2NdHgO_gen_6615_relaxed__1_relaxed.cif,-0.0011823177,-1.7484511350213088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2NdHgO_gen_6615_relaxed__1_relaxed.cif,-1.3866252,Pr2NdHgO_gen_6615_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_Nd3ErSb2_gen_6281_relaxed__1_relaxed.cif,-0.00029845536,-2.405313583898588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3ErSb2_gen_6281_relaxed__1_relaxed.cif,-0.21635032,Nd3ErSb2_gen_6281_relaxed__1,5.714285714285714,1.0301575072754254
CrystalLLM-with-sg,formula_NaZrS2_gen_10253_relaxed__1_relaxed.cif,-0.0010860078,-4.072197209521231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZrS2_gen_10253_relaxed__1_relaxed.cif,-0.5846149,NaZrS2_gen_10253_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Pr2Nd4Er5Sc_gen_4501_relaxed__1_relaxed.cif,-0.00060987845,-0.0021106472224315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Nd4Er5Sc_gen_4501_relaxed__1_relaxed.cif,0.03025958,Pr2Nd4Er5Sc_gen_4501_relaxed__1,10.0,1.7320508075688772
CrystalLLM-with-sg,formula_Nd6PtI9_gen_5260_relaxed__1_relaxed.cif,-0.0006898828,-0.0178542608654873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6PtI9_gen_5260_relaxed__1_relaxed.cif,-1.2968463,Nd6PtI9_gen_5260_relaxed__1,3.1538461538461537,1.8332885058173825
CrystalLLM-with-sg,formula_Nd7Y2Er3_gen_8552_relaxed__1_relaxed.cif,-4.079938e-05,-0.2319287511853285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd7Y2Er3_gen_8552_relaxed__1_relaxed.cif,0.015273884,Nd7Y2Er3_gen_8552_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NdGeBRu2_gen_472_relaxed__1_relaxed.cif,0.000800468,-0.7009205785144191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdGeBRu2_gen_472_relaxed__1_relaxed.cif,-0.5240783,NdGeBRu2_gen_472_relaxed__1,1.5,0.8660254037844386
CrystalLLM-with-sg,formula_NdDy5Al3_gen_10450_relaxed__1_relaxed.cif,-0.0005314611,-0.6444584646060618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy5Al3_gen_10450_relaxed__1_relaxed.cif,-0.24487342,NdDy5Al3_gen_10450_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_NaAgAu2_gen_8048_relaxed__1_relaxed.cif,-0.0013227798,-0.0224888740786807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAgAu2_gen_8048_relaxed__1_relaxed.cif,-0.22049254,NaAgAu2_gen_8048_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2HBr2N_gen_10304_relaxed__1_relaxed.cif,0.99818325,-0.4874829435741248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2HBr2N_gen_10304_relaxed__1_relaxed.cif,-1.7687664,Nd2HBr2N_gen_10304_relaxed__1,3.8333333333333335,0.6871842709362768
CrystalLLM-with-sg,formula_Pr2SnPt7_gen_709_relaxed__1_relaxed.cif,-3.4056604e-05,-0.0367559293758404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SnPt7_gen_709_relaxed__1_relaxed.cif,-0.9624244,Pr2SnPt7_gen_709_relaxed__1,5.0,2.9154759474226504
CrystalLLM-with-sg,formula_PPtS_gen_3464_relaxed__1_relaxed.cif,0.999748,-0.0887106171610722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PPtS_gen_3464_relaxed__1_relaxed.cif,-0.7982298,PPtS_gen_3464_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Nd11In3Cu4_gen_6120_relaxed__1_relaxed.cif,0.001031205,-0.2940896687961866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd11In3Cu4_gen_6120_relaxed__1_relaxed.cif,-0.37835914,Nd11In3Cu4_gen_6120_relaxed__1,3.6666666666666665,2.0
CrystalLLM-with-sg,formula_NdDy2TmSc2_gen_9842_relaxed__1_relaxed.cif,-0.0006540194,-0.8169330440184133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy2TmSc2_gen_9842_relaxed__1_relaxed.cif,0.12667033,NdDy2TmSc2_gen_9842_relaxed__1,5.5,2.5
CrystalLLM-with-sg,formula_Ni2Rh_gen_6784_relaxed__1_relaxed.cif,-0.0006542653,-6.419326480227893e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni2Rh_gen_6784_relaxed__1_relaxed.cif,0.008337006,Ni2Rh_gen_6784_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_PH2I_gen_10110_relaxed__1_relaxed.cif,0.9996549,-4.883293990840968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PH2I_gen_10110_relaxed__1_relaxed.cif,-0.26166645,PH2I_gen_10110_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_Ni2Bi2As_gen_6851_relaxed__1_relaxed.cif,0.0003842935,-8.247386187267684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni2Bi2As_gen_6851_relaxed__1_relaxed.cif,-0.022417516,Ni2Bi2As_gen_6851_relaxed__1,3.6,1.2
CrystalLLM-with-sg,formula_Pr(SmTm)2_gen_10455_relaxed__1_relaxed.cif,-0.000696525,-0.0935560794060559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr(SmTm)2_gen_10455_relaxed__1_relaxed.cif,0.02934134,Pr(SmTm)2_gen_10455_relaxed__1,9.75,1.3919410907075054
CrystalLLM-with-sg,formula_NdIn3Pd2_gen_11535_relaxed__1_relaxed.cif,-9.505823e-05,-8.34504876620868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdIn3Pd2_gen_11535_relaxed__1_relaxed.cif,-0.60432893,NdIn3Pd2_gen_11535_relaxed__1,9.0,4.123105625617661
CrystalLLM-with-sg,formula_NaCd5_gen_5561_relaxed__1_relaxed.cif,-0.0020392798,-0.4364905609080073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCd5_gen_5561_relaxed__1_relaxed.cif,-0.06726282,NaCd5_gen_5561_relaxed__1,5.6,0.48989794855663565
CrystalLLM-with-sg,formula_Nd2Sm3Dy4Y3_gen_11382_relaxed__1_relaxed.cif,-0.00058652833,-0.0469116161095019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sm3Dy4Y3_gen_11382_relaxed__1_relaxed.cif,0.109953344,Nd2Sm3Dy4Y3_gen_11382_relaxed__1,6.625,1.3169567191065923
CrystalLLM-with-sg,formula_Nb5In2_gen_2757_relaxed__1_relaxed.cif,0.0013367832,1.4882857354677976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb5In2_gen_2757_relaxed__1_relaxed.cif,-0.00070782006,Nb5In2_gen_2757_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nb2B2Os_gen_8246_relaxed__1_relaxed.cif,-0.00046416,-12.021867490140904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2B2Os_gen_8246_relaxed__1_relaxed.cif,-0.34285104,Nb2B2Os_gen_8246_relaxed__1,3.6,3.32264954516723
CrystalLLM-with-sg,formula_NaAgO2_gen_4519_relaxed__1_relaxed.cif,0.009430397,-2.1648814249808005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAgO2_gen_4519_relaxed__1_relaxed.cif,-1.0310478,NaAgO2_gen_4519_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_NaSr2ErF8_gen_5023_relaxed__1_relaxed.cif,0.004331801,-6.336334523185928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr2ErF8_gen_5023_relaxed__1_relaxed.cif,-2.2523608,NaSr2ErF8_gen_5023_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Nd5Tl2Ga_gen_5958_relaxed__1_relaxed.cif,0.0003696382,-0.035488501315287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Tl2Ga_gen_5958_relaxed__1_relaxed.cif,-0.4324309,Nd5Tl2Ga_gen_5958_relaxed__1,4.3,1.9519221295943134
CrystalLLM-with-sg,formula_NaSrTl6_gen_652_relaxed__1_relaxed.cif,-0.0006230138,5.0002609208996683e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSrTl6_gen_652_relaxed__1_relaxed.cif,-0.19434711,NaSrTl6_gen_652_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2GeP3Pt4_gen_6395_relaxed__1_relaxed.cif,-0.001135692,-2.405730688344225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2GeP3Pt4_gen_6395_relaxed__1_relaxed.cif,-0.833042,Nd2GeP3Pt4_gen_6395_relaxed__1,3.4,2.7276363393971708
CrystalLLM-with-sg,formula_Pr2SnI_gen_2794_relaxed__1_relaxed.cif,-0.0006905608,-9.11902102909138e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SnI_gen_2794_relaxed__1_relaxed.cif,-1.0954108,Pr2SnI_gen_2794_relaxed__1,5.25,1.0897247358851685
CrystalLLM-with-sg,formula_NdAs2Rh3_gen_11949_relaxed__1_relaxed.cif,-0.0009083897,-1.9529593247200456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdAs2Rh3_gen_11949_relaxed__1_relaxed.cif,-0.7491338,NdAs2Rh3_gen_11949_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Nd2Ag4Au5_gen_11040_relaxed__1_relaxed.cif,0.0006183088,-0.9770020004884632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ag4Au5_gen_11040_relaxed__1_relaxed.cif,-0.45906815,Nd2Ag4Au5_gen_11040_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_NdY3Ho4(TmZr)2_gen_8439_relaxed__1_relaxed.cif,-0.0010629557,-2.376094512746953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdY3Ho4(TmZr)2_gen_8439_relaxed__1_relaxed.cif,0.024039254,NdY3Ho4(TmZr)2_gen_8439_relaxed__1,9.25,4.293891009329417
CrystalLLM-with-sg,formula_NdDyRh2_gen_1872_relaxed__1_relaxed.cif,-0.0013359338,-0.293612633214399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDyRh2_gen_1872_relaxed__1_relaxed.cif,-0.8119515,NdDyRh2_gen_1872_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nd(YEr)4_gen_6514_relaxed__1_relaxed.cif,-0.00076455623,-1.2779121747032165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(YEr)4_gen_6514_relaxed__1_relaxed.cif,0.021097928,Nd(YEr)4_gen_6514_relaxed__1,10.428571428571429,2.258769757263128
CrystalLLM-with-sg,formula_NiAgI4_gen_9927_relaxed__1_relaxed.cif,0.000718832,-8.7996697179388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiAgI4_gen_9927_relaxed__1_relaxed.cif,0.069589004,NiAgI4_gen_9927_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nb2Al6Ni11_gen_11271_relaxed__1_relaxed.cif,0.00013918057,-0.0104502834773415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2Al6Ni11_gen_11271_relaxed__1_relaxed.cif,-0.48367664,Nb2Al6Ni11_gen_11271_relaxed__1,8.68421052631579,3.027116598852296
CrystalLLM-with-sg,formula_NdTm2InAu4_gen_4495_relaxed__1_relaxed.cif,0.00030420348,-0.8777119209225113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdTm2InAu4_gen_4495_relaxed__1_relaxed.cif,-0.73529446,NdTm2InAu4_gen_4495_relaxed__1,6.0,3.03315017762062
CrystalLLM-with-sg,formula_Nd3Te2As_gen_8905_relaxed__1_relaxed.cif,0.0005618185,-0.1711825371761605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Te2As_gen_8905_relaxed__1_relaxed.cif,-1.6514518,Nd3Te2As_gen_8905_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_NaZnSiAs2_gen_11057_relaxed__1_relaxed.cif,-0.00038988143,-1.3174222954230546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZnSiAs2_gen_11057_relaxed__1_relaxed.cif,-0.057012185,NaZnSiAs2_gen_11057_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_NaSiAgAsF8_gen_6692_relaxed__1_relaxed.cif,1.001553,-0.9170382806827572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSiAgAsF8_gen_6692_relaxed__1_relaxed.cif,-2.0856433,NaSiAgAsF8_gen_6692_relaxed__1,1.8461538461538463,1.511298669568346
CrystalLLM-with-sg,formula_Nd3Tm13_gen_11747_relaxed__1_relaxed.cif,-0.00015826896,-1.5787757617229297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Tm13_gen_11747_relaxed__1_relaxed.cif,0.049388483,Nd3Tm13_gen_11747_relaxed__1,4.666666666666667,2.1343747458109497
CrystalLLM-with-sg,formula_PbAu3_gen_2798_relaxed__1_relaxed.cif,4.3984503e-05,-0.0093305254781155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PbAu3_gen_2798_relaxed__1_relaxed.cif,-0.078911155,PbAu3_gen_2798_relaxed__1,6.285714285714286,0.45175395145262565
CrystalLLM-with-sg,formula_Na8Au7_gen_11774_relaxed__1_relaxed.cif,-0.0030844212,-7.433814864693721e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Na8Au7_gen_11774_relaxed__1_relaxed.cif,-0.3866967,Na8Au7_gen_11774_relaxed__1,6.533333333333333,1.2036980056845192
CrystalLLM-with-sg,formula_NaPr2ScSe4_gen_610_relaxed__1_relaxed.cif,0.99827003,-1.8348032415586488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPr2ScSe4_gen_610_relaxed__1_relaxed.cif,-1.3979319,NaPr2ScSe4_gen_610_relaxed__1,3.75,2.0463381929681126
CrystalLLM-with-sg,formula_Pd4Se3_gen_4509_relaxed__1_relaxed.cif,7.170811e-05,-0.722049782838849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd4Se3_gen_4509_relaxed__1_relaxed.cif,-0.44812348,Pd4Se3_gen_4509_relaxed__1,3.75,0.924211375534118
CrystalLLM-with-sg,formula_Ni(AsS4)2_gen_8839_relaxed__1_relaxed.cif,1.0001779,-0.250274297810473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni(AsS4)2_gen_8839_relaxed__1_relaxed.cif,-0.48728713,Ni(AsS4)2_gen_8839_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Ni2OF3_gen_1347_relaxed__1_relaxed.cif,1.0014948,-1.027033116453525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni2OF3_gen_1347_relaxed__1_relaxed.cif,-1.6747084,Ni2OF3_gen_1347_relaxed__1,3.4166666666666665,1.1873172373979173
CrystalLLM-with-sg,formula_NaSr3Se14_gen_10580_relaxed__1_relaxed.cif,1.0011232,-0.7075515998849901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr3Se14_gen_10580_relaxed__1_relaxed.cif,-1.2885529,NaSr3Se14_gen_10580_relaxed__1,3.0833333333333335,2.3614378858841256
CrystalLLM-with-sg,formula_NiAsH_gen_4037_relaxed__1_relaxed.cif,-0.001325611,-2.1191242781501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiAsH_gen_4037_relaxed__1_relaxed.cif,-0.02145943,NiAsH_gen_4037_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_NaNbSe4_gen_4767_relaxed__1_relaxed.cif,0.9999317,-0.6559716070985746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaNbSe4_gen_4767_relaxed__1_relaxed.cif,-1.070579,NaNbSe4_gen_4767_relaxed__1,2.5,1.707825127659933
CrystalLLM-with-sg,formula_Pr2SmTl_gen_5545_relaxed__1_relaxed.cif,-0.0007853918,-1.4846427768095694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SmTl_gen_5545_relaxed__1_relaxed.cif,-0.060108334,Pr2SmTl_gen_5545_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_NaAuBr2_gen_5538_relaxed__1_relaxed.cif,0.99963176,-0.1943045020639286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAuBr2_gen_5538_relaxed__1_relaxed.cif,-1.1255276,NaAuBr2_gen_5538_relaxed__1,2.272727272727273,1.4200453956193917
CrystalLLM-with-sg,formula_Nd2SmVO6_gen_7495_relaxed__1_relaxed.cif,0.0022077411,-3.6500597414821416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2SmVO6_gen_7495_relaxed__1_relaxed.cif,-3.0321424,Nd2SmVO6_gen_7495_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Nd2Ho5Er3Tm2_gen_2030_relaxed__1_relaxed.cif,-0.0005710237,-0.3145057478423064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ho5Er3Tm2_gen_2030_relaxed__1_relaxed.cif,0.018274695,Nd2Ho5Er3Tm2_gen_2030_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaNd3(SmS3)2_gen_5955_relaxed__1_relaxed.cif,-0.00020562112,-3.862249628480386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaNd3(SmS3)2_gen_5955_relaxed__1_relaxed.cif,-1.9167444,NaNd3(SmS3)2_gen_5955_relaxed__1,2.3333333333333335,0.74535599249993
CrystalLLM-with-sg,formula_NdBi2Rh_gen_6461_relaxed__1_relaxed.cif,-0.0010593794,-4.0192833739945554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdBi2Rh_gen_6461_relaxed__1_relaxed.cif,-0.61096454,NdBi2Rh_gen_6461_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Pr2SmTlC_gen_9747_relaxed__1_relaxed.cif,-0.00030446798,-0.431727228288665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SmTlC_gen_9747_relaxed__1_relaxed.cif,-0.25997102,Pr2SmTlC_gen_9747_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_Pr2ScTl_gen_11007_relaxed__1_relaxed.cif,-0.0007577315,-1.8951899509655807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2ScTl_gen_11007_relaxed__1_relaxed.cif,-0.10085207,Pr2ScTl_gen_11007_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_Pr2TlGa2_gen_3443_relaxed__1_relaxed.cif,-0.00011603907,-4.9427427482303753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2TlGa2_gen_3443_relaxed__1_relaxed.cif,-0.3789807,Pr2TlGa2_gen_3443_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd5Y3Ga4_gen_8168_relaxed__1_relaxed.cif,-0.00019594654,-0.6201382976960422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Y3Ga4_gen_8168_relaxed__1_relaxed.cif,-0.6029472,Nd5Y3Ga4_gen_8168_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_Pr2DyLu_gen_5167_relaxed__1_relaxed.cif,-0.0008850619,-0.450828873443521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2DyLu_gen_5167_relaxed__1_relaxed.cif,0.018207699,Pr2DyLu_gen_5167_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NdY2ErPb2_gen_7680_relaxed__1_relaxed.cif,-0.0007183254,-0.134434083069867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdY2ErPb2_gen_7680_relaxed__1_relaxed.cif,-0.83833015,NdY2ErPb2_gen_7680_relaxed__1,5.714285714285714,1.3850513878332367
CrystalLLM-with-sg,formula_Nd(SiPt)2_gen_5183_relaxed__1_relaxed.cif,-8.601695e-05,6.093100948688823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(SiPt)2_gen_5183_relaxed__1_relaxed.cif,-1.0557137,Nd(SiPt)2_gen_5183_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_NbInI6_gen_360_relaxed__1_relaxed.cif,0.0001500547,-2.3624179184037044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbInI6_gen_360_relaxed__1_relaxed.cif,0.89762104,NbInI6_gen_360_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_NaZn2HgO4_gen_10259_relaxed__1_relaxed.cif,0.997704,-0.4314196173534369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZn2HgO4_gen_10259_relaxed__1_relaxed.cif,-1.1987231,NaZn2HgO4_gen_10259_relaxed__1,2.3529411764705883,1.081457430050014
CrystalLLM-with-sg,formula_Pd2PtAu_gen_9111_relaxed__1_relaxed.cif,0.00043086708,-1.4809828734912814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd2PtAu_gen_9111_relaxed__1_relaxed.cif,-0.04041621,Pd2PtAu_gen_9111_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NdSm5Sn2_gen_8893_relaxed__1_relaxed.cif,0.00047848746,-0.5596523060826735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm5Sn2_gen_8893_relaxed__1_relaxed.cif,-0.61417544,NdSm5Sn2_gen_8893_relaxed__1,4.8,1.469693845669907
CrystalLLM-with-sg,formula_NaNiF3_gen_7550_relaxed__1_relaxed.cif,0.99765444,-3.22641068922701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaNiF3_gen_7550_relaxed__1_relaxed.cif,-2.5156727,NaNiF3_gen_7550_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_NaSrLaCl6_gen_11895_relaxed__1_relaxed.cif,0.0013099648,-1.2769834074032789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSrLaCl6_gen_11895_relaxed__1_relaxed.cif,-2.5086348,NaSrLaCl6_gen_11895_relaxed__1,4.8,0.9797958971132713
CrystalLLM-with-sg,formula_Pd3Au2_gen_10897_relaxed__1_relaxed.cif,-0.00089218095,-1.7641320098571422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd3Au2_gen_10897_relaxed__1_relaxed.cif,1.096092,Pd3Au2_gen_10897_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_NaCdGaAs2_gen_6375_relaxed__1_relaxed.cif,-0.0014587082,-1.0118605953300823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCdGaAs2_gen_6375_relaxed__1_relaxed.cif,-0.23368016,NaCdGaAs2_gen_6375_relaxed__1,3.6,1.6248076809271923
CrystalLLM-with-sg,formula_NiMo_gen_3892_relaxed__1_relaxed.cif,-0.0004911721,-3.5631117962214933e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiMo_gen_3892_relaxed__1_relaxed.cif,-0.038328543,NiMo_gen_3892_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NbTlO3_gen_9535_relaxed__1_relaxed.cif,-6.189197e-05,-1.128014904433619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbTlO3_gen_9535_relaxed__1_relaxed.cif,-2.4044049,NbTlO3_gen_9535_relaxed__1,2.8,2.638181191654584
CrystalLLM-with-sg,formula_Nb4(AlH)3_gen_11008_relaxed__1_relaxed.cif,0.00036740676,-0.0844490806545851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb4(AlH)3_gen_11008_relaxed__1_relaxed.cif,-0.35331112,Nb4(AlH)3_gen_11008_relaxed__1,3.6666666666666665,1.4907119849998598
CrystalLLM-with-sg,formula_NaHgSb_gen_3376_relaxed__1_relaxed.cif,-0.004055351,-0.3475234433090889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaHgSb_gen_3376_relaxed__1_relaxed.cif,-0.29414642,NaHgSb_gen_3376_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Nd9Sm3Ho3Cd_gen_3755_relaxed__1_relaxed.cif,-0.00035251677,-0.0192313432530543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd9Sm3Ho3Cd_gen_3755_relaxed__1_relaxed.cif,-0.11076358,Nd9Sm3Ho3Cd_gen_3755_relaxed__1,6.75,2.1262251370288454
CrystalLLM-with-sg,formula_Nd4(ZnGa)3_gen_5320_relaxed__1_relaxed.cif,-0.0010898449,-0.0113854487468551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4(ZnGa)3_gen_5320_relaxed__1_relaxed.cif,-0.46814948,Nd4(ZnGa)3_gen_5320_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Nd6TlBi2_gen_5626_relaxed__1_relaxed.cif,-0.00093248487,-5.222073780461208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6TlBi2_gen_5626_relaxed__1_relaxed.cif,-0.52748126,Nd6TlBi2_gen_5626_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_NaCr(PO4)2_gen_9985_relaxed__1_relaxed.cif,0.9970685,-7.997694350626229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCr(PO4)2_gen_9985_relaxed__1_relaxed.cif,-2.3202045,NaCr(PO4)2_gen_9985_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_Nd4(CuNi)3_gen_9001_relaxed__1_relaxed.cif,-0.00042678788,-1.304726263343429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4(CuNi)3_gen_9001_relaxed__1_relaxed.cif,-0.28875735,Nd4(CuNi)3_gen_9001_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Nd2Si2Ag_gen_594_relaxed__1_relaxed.cif,0.00015235692,-1.127168247098566e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Si2Ag_gen_594_relaxed__1_relaxed.cif,-0.6307808,Nd2Si2Ag_gen_594_relaxed__1,6.0,2.6832815729997477
CrystalLLM-with-sg,formula_Pr2MgCo2_gen_11443_relaxed__1_relaxed.cif,-0.0009111315,-2.675052500802639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2MgCo2_gen_11443_relaxed__1_relaxed.cif,-0.045969024,Pr2MgCo2_gen_11443_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_NdHo4Tm_gen_2498_relaxed__1_relaxed.cif,-0.00036150962,-0.2059746024298024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHo4Tm_gen_2498_relaxed__1_relaxed.cif,0.017910317,NdHo4Tm_gen_2498_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaYTlO3_gen_1748_relaxed__1_relaxed.cif,1.0018128,-0.424868045438309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaYTlO3_gen_1748_relaxed__1_relaxed.cif,-2.4345384,NaYTlO3_gen_1748_relaxed__1,3.6363636363636362,1.1499191491521379
CrystalLLM-with-sg,formula_Nd6GeAu2I3_gen_9920_relaxed__1_relaxed.cif,0.00062806904,-1.187990738749026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6GeAu2I3_gen_9920_relaxed__1_relaxed.cif,-1.0895838,Nd6GeAu2I3_gen_9920_relaxed__1,5.75,0.9682458365518543
CrystalLLM-with-sg,formula_Nd5Zn3Hg_gen_10109_relaxed__1_relaxed.cif,-0.00020661205,-1.7737426899100963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Zn3Hg_gen_10109_relaxed__1_relaxed.cif,-0.2654965,Nd5Zn3Hg_gen_10109_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_NaCd5Bi_gen_3707_relaxed__1_relaxed.cif,-0.003951259,-0.4677447369802575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCd5Bi_gen_3707_relaxed__1_relaxed.cif,-0.081234924,NaCd5Bi_gen_3707_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-with-sg,formula_Na8BiAu2_gen_11012_relaxed__1_relaxed.cif,0.06711711,-3.002724248433021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Na8BiAu2_gen_11012_relaxed__1_relaxed.cif,-0.32275748,Na8BiAu2_gen_11012_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_NaGeF6_gen_9561_relaxed__1_relaxed.cif,1.0029923,-2.023232466167259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaGeF6_gen_9561_relaxed__1_relaxed.cif,-2.7349298,NaGeF6_gen_9561_relaxed__1,2.25,1.713913650100261
CrystalLLM-with-sg,formula_NaMg(Cd2Ag)2_gen_10595_relaxed__1_relaxed.cif,-0.003741566,-0.5691958416580415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMg(Cd2Ag)2_gen_10595_relaxed__1_relaxed.cif,-0.10126487,NaMg(Cd2Ag)2_gen_10595_relaxed__1,7.333333333333333,2.4267032964268394
CrystalLLM-with-sg,formula_Nd2ErPd_gen_2726_relaxed__1_relaxed.cif,0.00019107014,-0.7592708861604059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2ErPd_gen_2726_relaxed__1_relaxed.cif,-0.6040976,Nd2ErPd_gen_2726_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Pr2Co3As4Pt_gen_1444_relaxed__1_relaxed.cif,-0.001410298,-0.0476423372495455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Co3As4Pt_gen_1444_relaxed__1_relaxed.cif,-0.79955137,Pr2Co3As4Pt_gen_1444_relaxed__1,6.4,4.8
CrystalLLM-with-sg,formula_Ni3Sn2Pd3_gen_8341_relaxed__1_relaxed.cif,0.0006249063,-1.5712478546153594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni3Sn2Pd3_gen_8341_relaxed__1_relaxed.cif,-0.27332687,Ni3Sn2Pd3_gen_8341_relaxed__1,6.75,3.3819373146171707
CrystalLLM-with-sg,formula_NdS2_gen_3564_relaxed__1_relaxed.cif,0.9987149,7.2347476420545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdS2_gen_3564_relaxed__1_relaxed.cif,-2.1224747,NdS2_gen_3564_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_Pr14TmSn5_gen_3601_relaxed__1_relaxed.cif,0.0011435412,-0.0330450954653766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr14TmSn5_gen_3601_relaxed__1_relaxed.cif,-0.72620606,Pr14TmSn5_gen_3601_relaxed__1,5.117647058823529,1.7449878793166265
CrystalLLM-with-sg,formula_Pr2MgCo_gen_1412_relaxed__1_relaxed.cif,-7.512793e-05,-1.2602325203797686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2MgCo_gen_1412_relaxed__1_relaxed.cif,-0.09988291,Pr2MgCo_gen_1412_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Nd2Ni2I_gen_6247_relaxed__1_relaxed.cif,0.00030627102,-5.983376890645016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ni2I_gen_6247_relaxed__1_relaxed.cif,-0.73094475,Nd2Ni2I_gen_6247_relaxed__1,4.8,1.469693845669907
CrystalLLM-with-sg,formula_Nd2GaFe2Ge_gen_11538_relaxed__1_relaxed.cif,-0.0002843663,-2.234476197311789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2GaFe2Ge_gen_11538_relaxed__1_relaxed.cif,-0.5050936,Nd2GaFe2Ge_gen_11538_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_NdErAl4_gen_1536_relaxed__1_relaxed.cif,-0.00045835972,-1.2526640439623946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdErAl4_gen_1536_relaxed__1_relaxed.cif,0.6308445,NdErAl4_gen_1536_relaxed__1,3.0,3.774917217635375
CrystalLLM-with-sg,formula_NaDy6Sc_gen_9483_relaxed__1_relaxed.cif,-0.0005261153,-2.8282919146056886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaDy6Sc_gen_9483_relaxed__1_relaxed.cif,-0.19815865,NaDy6Sc_gen_9483_relaxed__1,4.75,3.2307119958300214
CrystalLLM-with-sg,formula_Nd3Ni2Sn3_gen_7214_relaxed__1_relaxed.cif,0.00072714314,-1.1516641473658662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Ni2Sn3_gen_7214_relaxed__1_relaxed.cif,-0.6713084,Nd3Ni2Sn3_gen_7214_relaxed__1,5.333333333333333,2.924988129130708
CrystalLLM-with-sg,formula_Nd2DyAu3_gen_5697_relaxed__1_relaxed.cif,0.00052622706,-0.6463489591303634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2DyAu3_gen_5697_relaxed__1_relaxed.cif,-0.79401875,Nd2DyAu3_gen_5697_relaxed__1,5.6,3.8262252939417984
CrystalLLM-with-sg,formula_NiPd5_gen_11721_relaxed__1_relaxed.cif,0.00016456842,-1.5848029993545178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiPd5_gen_11721_relaxed__1_relaxed.cif,0.03446217,NiPd5_gen_11721_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Nd4Sm5Sb3Te4_gen_10820_relaxed__1_relaxed.cif,-0.00055717304,-0.0299416444666641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Sm5Sb3Te4_gen_10820_relaxed__1_relaxed.cif,-1.0717396,Nd4Sm5Sb3Te4_gen_10820_relaxed__1,5.846153846153846,1.4595127662315597
CrystalLLM-with-sg,formula_NdSm5(Er2Tm)2_gen_4076_relaxed__1_relaxed.cif,-0.0006249733,-1.8227298824510163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm5(Er2Tm)2_gen_4076_relaxed__1_relaxed.cif,0.764833,NdSm5(Er2Tm)2_gen_4076_relaxed__1,4.666666666666667,1.8856180831641267
CrystalLLM-with-sg,formula_Pr2Al3Sn_gen_2469_relaxed__1_relaxed.cif,0.0005191304,-1.1787126477155269e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Al3Sn_gen_2469_relaxed__1_relaxed.cif,-0.5576174,Pr2Al3Sn_gen_2469_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_NbGa2Pt_gen_4943_relaxed__1_relaxed.cif,0.0005612932,-1.0355901689586764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbGa2Pt_gen_4943_relaxed__1_relaxed.cif,-0.65235275,NbGa2Pt_gen_4943_relaxed__1,10.583333333333334,1.4976833963009524
CrystalLLM-with-sg,formula_NaHg2SI_gen_2703_relaxed__1_relaxed.cif,-0.0015337057,-0.4236751992148722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaHg2SI_gen_2703_relaxed__1_relaxed.cif,-0.6169354,NaHg2SI_gen_2703_relaxed__1,1.8,0.4000000000000001
CrystalLLM-with-sg,formula_NaCuIrS3_gen_10005_relaxed__1_relaxed.cif,0.99865866,-1.6634735587370009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCuIrS3_gen_10005_relaxed__1_relaxed.cif,-0.7613698,NaCuIrS3_gen_10005_relaxed__1,2.857142857142857,1.6413036132965795
CrystalLLM-with-sg,formula_Pr2MgAu_gen_10857_relaxed__1_relaxed.cif,9.134412e-06,-0.5125567271148718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2MgAu_gen_10857_relaxed__1_relaxed.cif,-0.4430009,Pr2MgAu_gen_10857_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Pr2As3PtRh4_gen_827_relaxed__1_relaxed.cif,-0.00075218454,-3.0653192306041044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2As3PtRh4_gen_827_relaxed__1_relaxed.cif,-0.66538715,Pr2As3PtRh4_gen_827_relaxed__1,6.2,2.039607805437114
CrystalLLM-with-sg,formula_NdSmIr_gen_484_relaxed__1_relaxed.cif,0.00066015124,-0.0097024691138032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSmIr_gen_484_relaxed__1_relaxed.cif,-0.67081237,NdSmIr_gen_484_relaxed__1,5.75,1.3616778865306827
CrystalLLM-with-sg,formula_Pr2YSe3_gen_10244_relaxed__1_relaxed.cif,-0.00075788423,-1.1565161827047392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2YSe3_gen_10244_relaxed__1_relaxed.cif,-0.6870029,Pr2YSe3_gen_10244_relaxed__1,6.333333333333333,1.9720265943665387
CrystalLLM-with-sg,formula_Nd2Ni3As4Rh_gen_2533_relaxed__1_relaxed.cif,-0.00096321106,-3.4106523582170705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ni3As4Rh_gen_2533_relaxed__1_relaxed.cif,-0.762655,Nd2Ni3As4Rh_gen_2533_relaxed__1,4.5,2.5787593916455256
CrystalLLM-with-sg,formula_NaCd2Au_gen_3581_relaxed__1_relaxed.cif,-0.00093595684,-0.8274466214234261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCd2Au_gen_3581_relaxed__1_relaxed.cif,-0.12233879,NaCd2Au_gen_3581_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_NaAgF2_gen_11332_relaxed__1_relaxed.cif,1.00095,-0.5680901401750242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAgF2_gen_11332_relaxed__1_relaxed.cif,-2.0740745,NaAgF2_gen_11332_relaxed__1,4.416666666666667,0.6400954789890506
CrystalLLM-with-sg,formula_NdErGa_gen_738_relaxed__1_relaxed.cif,-0.0008397624,-3.0324243899963097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdErGa_gen_738_relaxed__1_relaxed.cif,0.0038926154,NdErGa_gen_738_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Nd6NiAu2_gen_4400_relaxed__1_relaxed.cif,0.00014149398,-1.2778104477268295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6NiAu2_gen_4400_relaxed__1_relaxed.cif,-0.4162982,Nd6NiAu2_gen_4400_relaxed__1,4.0,3.018461712712472
CrystalLLM-with-sg,formula_Nd4Cu2Pt3O11_gen_10510_relaxed__1_relaxed.cif,0.9972662,-0.069000924966275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Cu2Pt3O11_gen_10510_relaxed__1_relaxed.cif,-2.1497817,Nd4Cu2Pt3O11_gen_10510_relaxed__1,2.3684210526315788,1.2230473724865527
CrystalLLM-with-sg,formula_PdAu8_gen_4443_relaxed__1_relaxed.cif,0.00019387901,-1.9051179925589607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PdAu8_gen_4443_relaxed__1_relaxed.cif,0.15186876,PdAu8_gen_4443_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Nd4ZrSb5_gen_5852_relaxed__1_relaxed.cif,-4.7001988e-05,-0.0547294352377314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4ZrSb5_gen_5852_relaxed__1_relaxed.cif,-0.96534276,Nd4ZrSb5_gen_5852_relaxed__1,4.111111111111111,1.7916128329552332
CrystalLLM-with-sg,formula_PdSe3_gen_8656_relaxed__1_relaxed.cif,0.013727963,-1.2573264775536746e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PdSe3_gen_8656_relaxed__1_relaxed.cif,-0.3637216,PdSe3_gen_8656_relaxed__1,3.090909090909091,1.443137078762504
CrystalLLM-with-sg,formula_NaMnF3_gen_11510_relaxed__1_relaxed.cif,1.0004255,-7.005923750324041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMnF3_gen_11510_relaxed__1_relaxed.cif,-2.6012418,NaMnF3_gen_11510_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_NaSc8O3_gen_2483_relaxed__1_relaxed.cif,-0.0004510805,-2.404260128933482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSc8O3_gen_2483_relaxed__1_relaxed.cif,-2.9841385,NaSc8O3_gen_2483_relaxed__1,3.888888888888889,0.7370277311900888
CrystalLLM-with-sg,formula_Pr2Ho6Ag_gen_1957_relaxed__1_relaxed.cif,0.00034111366,-2.065718298029816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Ho6Ag_gen_1957_relaxed__1_relaxed.cif,-0.24273089,Pr2Ho6Ag_gen_1957_relaxed__1,5.111111111111111,1.4487116456005888
CrystalLLM-with-sg,formula_NaHg_gen_4310_relaxed__1_relaxed.cif,-0.0027783029,-0.2089859389971323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaHg_gen_4310_relaxed__1_relaxed.cif,-0.27115712,NaHg_gen_4310_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NdDyBr6_gen_9626_relaxed__1_relaxed.cif,-0.002566509,-1.805819884895605e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDyBr6_gen_9626_relaxed__1_relaxed.cif,-1.8855449,NdDyBr6_gen_9626_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Nd4S3Br5_gen_5339_relaxed__1_relaxed.cif,0.9983516,-0.0293696000604974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4S3Br5_gen_5339_relaxed__1_relaxed.cif,-2.2395926,Nd4S3Br5_gen_5339_relaxed__1,3.090909090909091,0.6680426571226848
CrystalLLM-with-sg,formula_Pr2SmHo6ErMg2_gen_7345_relaxed__1_relaxed.cif,-0.0007803105,-0.9611967843163604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SmHo6ErMg2_gen_7345_relaxed__1_relaxed.cif,0.04148099,Pr2SmHo6ErMg2_gen_7345_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_NaVPt3O10_gen_11847_relaxed__1_relaxed.cif,1.0004497,-0.3617842193527099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaVPt3O10_gen_11847_relaxed__1_relaxed.cif,-1.0568609,NaVPt3O10_gen_11847_relaxed__1,1.8571428571428572,1.2453996981544782
CrystalLLM-with-sg,formula_NdSm5(YEr)3_gen_5838_relaxed__1_relaxed.cif,-0.0010931455,-0.0189526563455323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm5(YEr)3_gen_5838_relaxed__1_relaxed.cif,0.037814587,NdSm5(YEr)3_gen_5838_relaxed__1,7.428571428571429,1.178030178747903
CrystalLLM-with-sg,formula_NaMg2(Tl2Pb)2_gen_1677_relaxed__1_relaxed.cif,0.00021094084,-0.6052517779164494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMg2(Tl2Pb)2_gen_1677_relaxed__1_relaxed.cif,-0.080765136,NaMg2(Tl2Pb)2_gen_1677_relaxed__1,8.8,1.1661903789690602
CrystalLLM-with-sg,formula_Nd2SiAgPt_gen_4022_relaxed__1_relaxed.cif,0.0005452372,-5.690622964804362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2SiAgPt_gen_4022_relaxed__1_relaxed.cif,-0.8238839,Nd2SiAgPt_gen_4022_relaxed__1,4.2,2.7856776554368237
CrystalLLM-with-sg,formula_Pr2Sb2Pd_gen_5498_relaxed__1_relaxed.cif,-0.0006012358,-6.674884607217145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Sb2Pd_gen_5498_relaxed__1_relaxed.cif,-1.191676,Pr2Sb2Pd_gen_5498_relaxed__1,5.6,1.8547236990991407
CrystalLLM-with-sg,formula_Nd2Pd2Rh3_gen_5594_relaxed__1_relaxed.cif,-0.0008123964,-2.4130733589346347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Pd2Rh3_gen_5594_relaxed__1_relaxed.cif,-0.3286677,Nd2Pd2Rh3_gen_5594_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_PH2Se5_gen_3572_relaxed__1_relaxed.cif,0.9987912,-0.125062212763348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PH2Se5_gen_3572_relaxed__1_relaxed.cif,-0.23070613,PH2Se5_gen_3572_relaxed__1,1.4285714285714286,0.4948716593053935
CrystalLLM-with-sg,formula_NaLi4Sn_gen_9477_relaxed__1_relaxed.cif,-0.00217079,-3.250680596897477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi4Sn_gen_9477_relaxed__1_relaxed.cif,-0.1951244,NaLi4Sn_gen_9477_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd3ScZn8_gen_4045_relaxed__1_relaxed.cif,-0.0012663938,-0.0837282808209938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3ScZn8_gen_4045_relaxed__1_relaxed.cif,-0.3175891,Nd3ScZn8_gen_4045_relaxed__1,5.0,1.7728105208558367
CrystalLLM-with-sg,formula_NdSmScHg_gen_7779_relaxed__1_relaxed.cif,-0.0017428733,-3.707838845186399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSmScHg_gen_7779_relaxed__1_relaxed.cif,-0.12115501,NdSmScHg_gen_7779_relaxed__1,8.0,2.7386127875258306
CrystalLLM-with-sg,formula_Pr2Mo2C3_gen_6186_relaxed__1_relaxed.cif,0.00080824643,-0.0362485820212195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Mo2C3_gen_6186_relaxed__1_relaxed.cif,-0.1568748,Pr2Mo2C3_gen_6186_relaxed__1,3.5,2.5
CrystalLLM-with-sg,formula_Nd2AlGa_gen_1103_relaxed__1_relaxed.cif,-8.312613e-05,-0.2870783231382043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2AlGa_gen_1103_relaxed__1_relaxed.cif,-0.45977512,Nd2AlGa_gen_1103_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NaTb3Dy2_gen_1494_relaxed__1_relaxed.cif,-0.00059573725,-0.6529510827296504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTb3Dy2_gen_1494_relaxed__1_relaxed.cif,0.07801713,NaTb3Dy2_gen_1494_relaxed__1,7.6,2.8705400188814645
CrystalLLM-with-sg,formula_Nd5Y_gen_5149_relaxed__1_relaxed.cif,-0.0003843084,-1.4757436083970794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Y_gen_5149_relaxed__1_relaxed.cif,0.15335628,Nd5Y_gen_5149_relaxed__1,4.666666666666667,1.3743685418725535
CrystalLLM-with-sg,formula_Pr2TlO4_gen_1377_relaxed__1_relaxed.cif,1.0000093,-0.8556420082035817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2TlO4_gen_1377_relaxed__1_relaxed.cif,-2.6120293,Pr2TlO4_gen_1377_relaxed__1,2.7142857142857144,1.7083229633001997
CrystalLLM-with-sg,formula_Nd6OsPt2Br3_gen_11860_relaxed__1_relaxed.cif,-0.0005422458,-0.5234541726735774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6OsPt2Br3_gen_11860_relaxed__1_relaxed.cif,-1.9706655,Nd6OsPt2Br3_gen_11860_relaxed__1,4.0,1.5275252316519468
CrystalLLM-with-sg,formula_Nb2(PdAu)3_gen_518_relaxed__1_relaxed.cif,0.00043862686,-2.471752475253758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2(PdAu)3_gen_518_relaxed__1_relaxed.cif,-0.02119492,Nb2(PdAu)3_gen_518_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_NdZnIn_gen_11404_relaxed__1_relaxed.cif,-0.00057644397,-0.1673792589777435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdZnIn_gen_11404_relaxed__1_relaxed.cif,-0.46021616,NdZnIn_gen_11404_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_NdCd2In_gen_256_relaxed__1_relaxed.cif,-0.0004094951,-0.2730665167973876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdCd2In_gen_256_relaxed__1_relaxed.cif,-0.3736561,NdCd2In_gen_256_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaTl2Sn_gen_6741_relaxed__1_relaxed.cif,-0.0019107834,1.974569043042371e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2Sn_gen_6741_relaxed__1_relaxed.cif,-0.108731166,NaTl2Sn_gen_6741_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_NbZn2CuO6_gen_10754_relaxed__1_relaxed.cif,1.0001538,-0.3740891740886229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbZn2CuO6_gen_10754_relaxed__1_relaxed.cif,-1.6846387,NbZn2CuO6_gen_10754_relaxed__1,2.75,1.5124483462254175
CrystalLLM-with-sg,formula_NiPd2Au_gen_4598_relaxed__1_relaxed.cif,0.00037503242,-1.4272513502208537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiPd2Au_gen_4598_relaxed__1_relaxed.cif,0.019724607,NiPd2Au_gen_4598_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Pr2HSe_gen_4166_relaxed__1_relaxed.cif,0.99923503,-2.3052275666544845e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2HSe_gen_4166_relaxed__1_relaxed.cif,-1.3605081,Pr2HSe_gen_4166_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_NaSr3Al8_gen_2401_relaxed__1_relaxed.cif,-0.00073562935,-0.0802690988595646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr3Al8_gen_2401_relaxed__1_relaxed.cif,-0.21500526,NaSr3Al8_gen_2401_relaxed__1,5.8,0.9797958971132714
CrystalLLM-with-sg,formula_Nd3AlZn2Au9_gen_7828_relaxed__1_relaxed.cif,-0.00012346357,-0.0352184788346572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3AlZn2Au9_gen_7828_relaxed__1_relaxed.cif,-0.62847936,Nd3AlZn2Au9_gen_7828_relaxed__1,5.285714285714286,2.249716535431946
CrystalLLM-with-sg,formula_NaSr2Tl_gen_5897_relaxed__1_relaxed.cif,-0.0024967976,-1.0267994268156395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr2Tl_gen_5897_relaxed__1_relaxed.cif,-0.076097816,NaSr2Tl_gen_5897_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd13Zn2_gen_7643_relaxed__1_relaxed.cif,-0.00026043504,-1.0960665282993962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd13Zn2_gen_7643_relaxed__1_relaxed.cif,-0.03750719,Nd13Zn2_gen_7643_relaxed__1,5.5,2.958039891549808
CrystalLLM-with-sg,formula_NiHO2_gen_11561_relaxed__1_relaxed.cif,-0.0013604313,-0.8615116921802257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiHO2_gen_11561_relaxed__1_relaxed.cif,-0.61926436,NiHO2_gen_11561_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_NaErPbF6_gen_5299_relaxed__1_relaxed.cif,0.9995513,-2.117946258942796e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaErPbF6_gen_5299_relaxed__1_relaxed.cif,-3.5706859,NaErPbF6_gen_5299_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Pr2Y5Te8_gen_2917_relaxed__1_relaxed.cif,-0.00049436465,-1.2914781782983914e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Y5Te8_gen_2917_relaxed__1_relaxed.cif,-1.1811044,Pr2Y5Te8_gen_2917_relaxed__1,4.444444444444445,1.949992086087138
CrystalLLM-with-sg,formula_NbInCo2_gen_3984_relaxed__1_relaxed.cif,-0.00072235614,-1.0134581178242445e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbInCo2_gen_3984_relaxed__1_relaxed.cif,-0.095891945,NbInCo2_gen_3984_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_NaHoTlAg_gen_5415_relaxed__1_relaxed.cif,-0.001048442,-2.09982295428655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaHoTlAg_gen_5415_relaxed__1_relaxed.cif,0.61910605,NaHoTlAg_gen_5415_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Nd4CSeBr2_gen_10951_relaxed__1_relaxed.cif,0.00016253069,-0.2897115252636064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4CSeBr2_gen_10951_relaxed__1_relaxed.cif,-1.4617541,Nd4CSeBr2_gen_10951_relaxed__1,3.25,1.920286436967152
CrystalLLM-with-sg,formula_Nd3ZnPb_gen_2960_relaxed__1_relaxed.cif,-0.0006590001,-0.8293891308563626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3ZnPb_gen_2960_relaxed__1_relaxed.cif,-0.39906013,Nd3ZnPb_gen_2960_relaxed__1,2.8,2.227105745132009
CrystalLLM-with-sg,formula_NdBiPb_gen_5549_relaxed__1_relaxed.cif,-7.559359e-05,-0.4951624622646842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdBiPb_gen_5549_relaxed__1_relaxed.cif,-0.48351797,NdBiPb_gen_5549_relaxed__1,8.0,2.943920288775949
CrystalLLM-with-sg,formula_NaCdGaBi_gen_318_relaxed__1_relaxed.cif,-0.00051896274,-2.500019267890858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCdGaBi_gen_318_relaxed__1_relaxed.cif,-0.27091002,NaCdGaBi_gen_318_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NiPtRh_gen_3515_relaxed__1_relaxed.cif,-0.00097060576,-9.841913663509065e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiPtRh_gen_3515_relaxed__1_relaxed.cif,-0.0769763,NiPtRh_gen_3515_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd10Mg_gen_10024_relaxed__1_relaxed.cif,-0.00024297088,-1.0230406270911458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd10Mg_gen_10024_relaxed__1_relaxed.cif,-0.05376984,Nd10Mg_gen_10024_relaxed__1,8.4,4.340506882842141
CrystalLLM-with-sg,formula_Nd3S5_gen_11677_relaxed__1_relaxed.cif,0.99992454,-1.6002451953484072e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3S5_gen_11677_relaxed__1_relaxed.cif,-2.3821518,Nd3S5_gen_11677_relaxed__1,5.6,1.2
CrystalLLM-with-sg,formula_Pr2Er_gen_4918_relaxed__1_relaxed.cif,-0.00093420595,-0.5004761351383997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Er_gen_4918_relaxed__1_relaxed.cif,0.06932859,Pr2Er_gen_4918_relaxed__1,8.666666666666666,0.9428090415820634
CrystalLLM-with-sg,formula_Nd2Dy3Ho7_gen_6618_relaxed__1_relaxed.cif,-0.00059602037,-0.3701898994616899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Dy3Ho7_gen_6618_relaxed__1_relaxed.cif,0.017321348,Nd2Dy3Ho7_gen_6618_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaTmAu2_gen_10382_relaxed__1_relaxed.cif,-0.00060760975,-0.7529347863319876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTmAu2_gen_10382_relaxed__1_relaxed.cif,-0.7214812,NaTmAu2_gen_10382_relaxed__1,9.5,1.5
CrystalLLM-with-sg,formula_NdSm3(ErSe2)4_gen_11206_relaxed__1_relaxed.cif,-0.0006259866,4.594095683431208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm3(ErSe2)4_gen_11206_relaxed__1_relaxed.cif,-1.6184484,NdSm3(ErSe2)4_gen_11206_relaxed__1,7.111111111111111,1.1967032904743344
CrystalLLM-with-sg,formula_NdDy2Sc2In_gen_8798_relaxed__1_relaxed.cif,2.7567148e-05,-3.4151575629759554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy2Sc2In_gen_8798_relaxed__1_relaxed.cif,-0.3571036,NdDy2Sc2In_gen_8798_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_NdTmScTl_gen_5326_relaxed__1_relaxed.cif,-7.2102994e-05,-2.3034954686701745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdTmScTl_gen_5326_relaxed__1_relaxed.cif,0.6167152,NdTmScTl_gen_5326_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_NaSrEu2_gen_6233_relaxed__1_relaxed.cif,-0.002107311,-0.1423884876522863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSrEu2_gen_6233_relaxed__1_relaxed.cif,0.014387563,NaSrEu2_gen_6233_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_NdHoTe2O_gen_2500_relaxed__1_relaxed.cif,0.012084071,-0.1413382373136163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHoTe2O_gen_2500_relaxed__1_relaxed.cif,-2.364303,NdHoTe2O_gen_2500_relaxed__1,3.2,1.5999999999999999
CrystalLLM-with-sg,formula_NdHoAu2_gen_3643_relaxed__1_relaxed.cif,-0.00031829998,-0.3869074966570324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHoAu2_gen_3643_relaxed__1_relaxed.cif,-0.83497584,NdHoAu2_gen_3643_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr2Ni3Sn4Pt_gen_9899_relaxed__1_relaxed.cif,0.00011703372,-2.9567881376303315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Ni3Sn4Pt_gen_9899_relaxed__1_relaxed.cif,-0.65692323,Pr2Ni3Sn4Pt_gen_9899_relaxed__1,4.363636363636363,1.822721605069402
CrystalLLM-with-sg,formula_Nd3Hg2Pb_gen_9810_relaxed__1_relaxed.cif,-0.0006305352,-1.954496028177925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Hg2Pb_gen_9810_relaxed__1_relaxed.cif,0.18285954,Nd3Hg2Pb_gen_9810_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaHgF4_gen_9800_relaxed__1_relaxed.cif,0.99868464,-1.669823668455251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaHgF4_gen_9800_relaxed__1_relaxed.cif,-1.9893196,NaHgF4_gen_9800_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_NdHoTlGa_gen_3932_relaxed__1_relaxed.cif,-0.00043470412,-1.450056854650288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHoTlGa_gen_3932_relaxed__1_relaxed.cif,-0.48939547,NdHoTlGa_gen_3932_relaxed__1,4.0,1.7320508075688772
CrystalLLM-with-sg,formula_NdSb2Rh_gen_950_relaxed__1_relaxed.cif,-0.00052475184,-9.44059166610452e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSb2Rh_gen_950_relaxed__1_relaxed.cif,-0.927572,NdSb2Rh_gen_950_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Nd4(TmTe)3_gen_2881_relaxed__1_relaxed.cif,0.0007279031,-0.1651754017637323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4(TmTe)3_gen_2881_relaxed__1_relaxed.cif,-1.5424595,Nd4(TmTe)3_gen_2881_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_NaTlCrS4_gen_5752_relaxed__1_relaxed.cif,-0.0009552799,-0.5917652032489336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTlCrS4_gen_5752_relaxed__1_relaxed.cif,-0.8017585,NaTlCrS4_gen_5752_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd2Tl3CrSe6_gen_2023_relaxed__1_relaxed.cif,0.99890983,-1.2227535044674969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Tl3CrSe6_gen_2023_relaxed__1_relaxed.cif,-1.2256771,Nd2Tl3CrSe6_gen_2023_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_NaF_gen_702_relaxed__1_relaxed.cif,1.0011686,-1.765703193337248e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaF_gen_702_relaxed__1_relaxed.cif,-2.9004986,NaF_gen_702_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd8Hg2Au_gen_51_relaxed__1_relaxed.cif,0.00032350048,-0.7939791925526198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd8Hg2Au_gen_51_relaxed__1_relaxed.cif,-0.73532665,Nd8Hg2Au_gen_51_relaxed__1,7.4,1.2
CrystalLLM-with-sg,formula_Pr2TeN_gen_4653_relaxed__1_relaxed.cif,-0.0010076836,-2.485725103759143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2TeN_gen_4653_relaxed__1_relaxed.cif,-1.3118541,Pr2TeN_gen_4653_relaxed__1,2.25,1.3919410907075054
CrystalLLM-with-sg,formula_NaLi2Mg_gen_3119_relaxed__1_relaxed.cif,-0.0027634278,-4.245107483333909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi2Mg_gen_3119_relaxed__1_relaxed.cif,0.098290384,NaLi2Mg_gen_3119_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_NaTl2Au_gen_8449_relaxed__1_relaxed.cif,-0.0015777685,-0.0739967169457451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2Au_gen_8449_relaxed__1_relaxed.cif,-0.2901835,NaTl2Au_gen_8449_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_NaSr3Pd_gen_10847_relaxed__1_relaxed.cif,-0.0016026869,-0.3689507222633785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr3Pd_gen_10847_relaxed__1_relaxed.cif,-0.20517045,NaSr3Pd_gen_10847_relaxed__1,6.2,2.227105745132009
CrystalLLM-with-sg,formula_Nb3Cr_gen_10075_relaxed__1_relaxed.cif,0.0026238337,-2.915524894051562e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb3Cr_gen_10075_relaxed__1_relaxed.cif,0.05840811,Nb3Cr_gen_10075_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NiIr2Pt_gen_3898_relaxed__1_relaxed.cif,-0.00097389147,-0.0643141922089576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiIr2Pt_gen_3898_relaxed__1_relaxed.cif,-0.028757513,NiIr2Pt_gen_3898_relaxed__1,11.0,1.4142135623730951
CrystalLLM-with-sg,formula_NaSr3_gen_5818_relaxed__1_relaxed.cif,-0.002751261,-8.118304508526556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr3_gen_5818_relaxed__1_relaxed.cif,-0.21284458,NaSr3_gen_5818_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_NaMgCdHg_gen_2796_relaxed__1_relaxed.cif,-0.00023829937,-0.3126186761637763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMgCdHg_gen_2796_relaxed__1_relaxed.cif,-0.18720713,NaMgCdHg_gen_2796_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_NaSi2NiIr_gen_11063_relaxed__1_relaxed.cif,-0.00021528453,-0.1620177160104701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSi2NiIr_gen_11063_relaxed__1_relaxed.cif,0.22772208,NaSi2NiIr_gen_11063_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NaPd2Pb_gen_11589_relaxed__1_relaxed.cif,-0.00084557384,-1.684619911519732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPd2Pb_gen_11589_relaxed__1_relaxed.cif,-0.1458207,NaPd2Pb_gen_11589_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NdEr2Sc_gen_11192_relaxed__1_relaxed.cif,-0.0012519695,-1.4034876358179214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdEr2Sc_gen_11192_relaxed__1_relaxed.cif,0.0065271407,NdEr2Sc_gen_11192_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nb4Sn3O3F_gen_8714_relaxed__1_relaxed.cif,-0.000627771,-2.1957925837593826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb4Sn3O3F_gen_8714_relaxed__1_relaxed.cif,-2.064928,Nb4Sn3O3F_gen_8714_relaxed__1,2.125,1.165922381636102
CrystalLLM-with-sg,formula_Ni5Pd11Pt4_gen_922_relaxed__1_relaxed.cif,-0.00062996894,-1.206151129860345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni5Pd11Pt4_gen_922_relaxed__1_relaxed.cif,-0.101878226,Ni5Pd11Pt4_gen_922_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd4PtSe3_gen_6952_relaxed__1_relaxed.cif,0.9977238,-1.4966093625969694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4PtSe3_gen_6952_relaxed__1_relaxed.cif,-1.8669491,Nd4PtSe3_gen_6952_relaxed__1,5.111111111111111,0.5665577237325317
CrystalLLM-with-sg,formula_NaSr(AlSn)2_gen_8986_relaxed__1_relaxed.cif,7.067993e-05,-4.6491862329088135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr(AlSn)2_gen_8986_relaxed__1_relaxed.cif,-0.3008391,NaSr(AlSn)2_gen_8986_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_NbMo2W_gen_1175_relaxed__1_relaxed.cif,-0.0009103529,-4.960127281131036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbMo2W_gen_1175_relaxed__1_relaxed.cif,1.3415704,NbMo2W_gen_1175_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaCa8_gen_11961_relaxed__1_relaxed.cif,-0.0037112683,-0.4902564305010027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCa8_gen_11961_relaxed__1_relaxed.cif,0.10079506,NaCa8_gen_11961_relaxed__1,8.4,0.4898979485566356
CrystalLLM-with-sg,formula_NaSmHg6_gen_794_relaxed__1_relaxed.cif,-0.0022121184,-1.0925392210141045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSmHg6_gen_794_relaxed__1_relaxed.cif,-0.29455483,NaSmHg6_gen_794_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_NaErB2Se5_gen_903_relaxed__1_relaxed.cif,0.999624,-0.1179028169395003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaErB2Se5_gen_903_relaxed__1_relaxed.cif,-0.8882848,NaErB2Se5_gen_903_relaxed__1,2.3333333333333335,2.054804667656325
CrystalLLM-with-sg,formula_NaCe2S3_gen_375_relaxed__1_relaxed.cif,3.1121075e-05,-0.4819689450806241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCe2S3_gen_375_relaxed__1_relaxed.cif,-2.112481,NaCe2S3_gen_375_relaxed__1,5.333333333333333,0.7453559924999298
CrystalLLM-with-sg,formula_Nd2Sm3Tl_gen_10022_relaxed__1_relaxed.cif,0.0004672855,-7.909146754653958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sm3Tl_gen_10022_relaxed__1_relaxed.cif,-0.27058616,Nd2Sm3Tl_gen_10022_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_NaSbS2_gen_10428_relaxed__1_relaxed.cif,0.5000808,-2.777865036569424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSbS2_gen_10428_relaxed__1_relaxed.cif,-0.64812595,NaSbS2_gen_10428_relaxed__1,3.5,2.5
CrystalLLM-with-sg,formula_Nd(GePd)2_gen_7946_relaxed__1_relaxed.cif,0.00018803403,-1.602524909768331e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(GePd)2_gen_7946_relaxed__1_relaxed.cif,-0.8316432,Nd(GePd)2_gen_7946_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_NbInAu4_gen_8328_relaxed__1_relaxed.cif,0.00063938275,-1.56189770274857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbInAu4_gen_8328_relaxed__1_relaxed.cif,-0.18280391,NbInAu4_gen_8328_relaxed__1,9.75,1.299038105676658
CrystalLLM-with-sg,formula_Nb2Ir2C_gen_815_relaxed__1_relaxed.cif,0.00021766126,-0.0894362476073875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2Ir2C_gen_815_relaxed__1_relaxed.cif,-0.51288414,Nb2Ir2C_gen_815_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_NdBe2Si3_gen_11833_relaxed__1_relaxed.cif,-0.00041282177,-0.7237564199426281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdBe2Si3_gen_11833_relaxed__1_relaxed.cif,-0.47967842,NdBe2Si3_gen_11833_relaxed__1,5.75,2.165063509461097
CrystalLLM-with-sg,formula_NbFeNi4_gen_3477_relaxed__1_relaxed.cif,-0.0001248084,-2.895471651248555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbFeNi4_gen_3477_relaxed__1_relaxed.cif,-0.066585355,NbFeNi4_gen_3477_relaxed__1,9.4,0.4898979485566356
CrystalLLM-with-sg,formula_NaCu2(AgSb)2_gen_11423_relaxed__1_relaxed.cif,0.9965409,-1.3489034656278096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCu2(AgSb)2_gen_11423_relaxed__1_relaxed.cif,-0.17562275,NaCu2(AgSb)2_gen_11423_relaxed__1,1.6,1.4966629547095767
CrystalLLM-with-sg,formula_NdZnGa_gen_5311_relaxed__1_relaxed.cif,-0.00086740404,-1.2260820140450466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdZnGa_gen_5311_relaxed__1_relaxed.cif,-0.55904055,NdZnGa_gen_5311_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Pr2Ru2N7_gen_3024_relaxed__1_relaxed.cif,-0.00037218258,-2.948551232173112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Ru2N7_gen_3024_relaxed__1_relaxed.cif,-0.58430773,Pr2Ru2N7_gen_3024_relaxed__1,2.6,1.624807680927192
CrystalLLM-with-sg,formula_NaAs2Cl7_gen_1826_relaxed__1_relaxed.cif,0.9989464,-0.2973166691147605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAs2Cl7_gen_1826_relaxed__1_relaxed.cif,-1.3012269,NaAs2Cl7_gen_1826_relaxed__1,2.0,1.3333333333333333
CrystalLLM-with-sg,formula_Pr13Cu6Ru_gen_5130_relaxed__1_relaxed.cif,-0.0007510334,-0.0350761255564401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr13Cu6Ru_gen_5130_relaxed__1_relaxed.cif,-0.17215851,Pr13Cu6Ru_gen_5130_relaxed__1,2.769230769230769,0.7994080650317895
CrystalLLM-with-sg,formula_NdTmMo5Se8_gen_392_relaxed__1_relaxed.cif,0.00079951435,-0.5006337783318708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdTmMo5Se8_gen_392_relaxed__1_relaxed.cif,-0.7829108,NdTmMo5Se8_gen_392_relaxed__1,2.8333333333333335,1.818118685772619
CrystalLLM-with-sg,formula_Nb2Si2Rh_gen_10298_relaxed__1_relaxed.cif,-0.0006942451,-8.033964663182627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2Si2Rh_gen_10298_relaxed__1_relaxed.cif,-0.63719946,Nb2Si2Rh_gen_10298_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr2BeIn_gen_6291_relaxed__1_relaxed.cif,-0.0014413297,-0.6961265310233434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2BeIn_gen_6291_relaxed__1_relaxed.cif,-0.21065134,Pr2BeIn_gen_6291_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Nd3TlIr_gen_6823_relaxed__1_relaxed.cif,0.0011045337,-0.033055013398315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3TlIr_gen_6823_relaxed__1_relaxed.cif,-0.5053389,Nd3TlIr_gen_6823_relaxed__1,3.2,2.4819347291981715
CrystalLLM-with-sg,formula_Nd2LuIn_gen_3002_relaxed__1_relaxed.cif,0.0005231686,-0.4270956961537653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2LuIn_gen_3002_relaxed__1_relaxed.cif,-0.22664326,Nd2LuIn_gen_3002_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NaTl2Hg2Se5_gen_1127_relaxed__1_relaxed.cif,0.99847126,-0.9514046603528052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2Hg2Se5_gen_1127_relaxed__1_relaxed.cif,-0.56346965,NaTl2Hg2Se5_gen_1127_relaxed__1,2.6,1.2
CrystalLLM-with-sg,formula_Nd4SiNiBr2_gen_10077_relaxed__1_relaxed.cif,-0.00041078776,-2.5984788481597705,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4SiNiBr2_gen_10077_relaxed__1_relaxed.cif,-1.3292971,Nd4SiNiBr2_gen_10077_relaxed__1,4.4,2.6153393661244038
CrystalLLM-with-sg,formula_Pr2SbAs3Rh4_gen_7693_relaxed__1_relaxed.cif,-0.00090070814,-4.331110735496884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SbAs3Rh4_gen_7693_relaxed__1_relaxed.cif,-0.39409256,Pr2SbAs3Rh4_gen_7693_relaxed__1,3.6,1.7435595774162695
CrystalLLM-with-sg,formula_NdAl2Ni_gen_1728_relaxed__1_relaxed.cif,-6.177649e-05,-0.5267649587261415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdAl2Ni_gen_1728_relaxed__1_relaxed.cif,-0.50757456,NdAl2Ni_gen_1728_relaxed__1,5.0,0.816496580927726
CrystalLLM-with-sg,formula_NdSm4Dy6Tm_gen_8426_relaxed__1_relaxed.cif,-0.00062429905,-0.348994795278151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm4Dy6Tm_gen_8426_relaxed__1_relaxed.cif,0.021644503,NdSm4Dy6Tm_gen_8426_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NiO_gen_2120_relaxed__1_relaxed.cif,0.9999249,6.633072204888735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiO_gen_2120_relaxed__1_relaxed.cif,-0.8531281,NiO_gen_2120_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr2Nd3ScSe6_gen_1059_relaxed__1_relaxed.cif,0.42499864,-1.5952082417812689e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Nd3ScSe6_gen_1059_relaxed__1_relaxed.cif,-1.7958722,Pr2Nd3ScSe6_gen_1059_relaxed__1,3.111111111111111,0.9938079899999066
CrystalLLM-with-sg,formula_NdRh3_gen_1029_relaxed__1_relaxed.cif,-0.0016472228,3.51305705516089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdRh3_gen_1029_relaxed__1_relaxed.cif,-0.40137482,NdRh3_gen_1029_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr2NdSm_gen_7910_relaxed__1_relaxed.cif,-0.0005539544,-0.6140610591286166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2NdSm_gen_7910_relaxed__1_relaxed.cif,0.055531144,Pr2NdSm_gen_7910_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_P12SeI3_gen_8760_relaxed__1_relaxed.cif,1.000561,-0.1075266284912491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_P12SeI3_gen_8760_relaxed__1_relaxed.cif,-0.008017838,P12SeI3_gen_8760_relaxed__1,1.5714285714285714,0.4948716593053935
CrystalLLM-with-sg,formula_NaYOF2_gen_11661_relaxed__1_relaxed.cif,1.0009097,-2.6473478693388057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaYOF2_gen_11661_relaxed__1_relaxed.cif,-3.683445,NaYOF2_gen_11661_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_NaGa4Au15_gen_8854_relaxed__1_relaxed.cif,-0.0008223951,-0.0129433875554781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaGa4Au15_gen_8854_relaxed__1_relaxed.cif,-0.21920711,NaGa4Au15_gen_8854_relaxed__1,6.066666666666666,1.3888444437333107
CrystalLLM-with-sg,formula_NaCaSnHg_gen_9409_relaxed__1_relaxed.cif,-0.0028263628,-1.0334379226369743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCaSnHg_gen_9409_relaxed__1_relaxed.cif,-0.21061242,NaCaSnHg_gen_9409_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ni3PdN_gen_5542_relaxed__1_relaxed.cif,0.0019169524,-2.606471457933744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni3PdN_gen_5542_relaxed__1_relaxed.cif,-0.12136041,Ni3PdN_gen_5542_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_NaCe2TlSe4_gen_8889_relaxed__1_relaxed.cif,0.9997035,-0.2298332825906185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCe2TlSe4_gen_8889_relaxed__1_relaxed.cif,-1.579483,NaCe2TlSe4_gen_8889_relaxed__1,4.625,0.9921567416492215
CrystalLLM-with-sg,formula_Nd3RuBr2_gen_10632_relaxed__1_relaxed.cif,0.0009999275,-1.4350114740281508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3RuBr2_gen_10632_relaxed__1_relaxed.cif,-1.19235,Nd3RuBr2_gen_10632_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Nd2Y3Tm2_gen_4249_relaxed__1_relaxed.cif,-0.00054425746,-0.0033896158204987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Y3Tm2_gen_4249_relaxed__1_relaxed.cif,0.03710048,Nd2Y3Tm2_gen_4249_relaxed__1,8.0,2.1908902300206643
CrystalLLM-with-sg,formula_NaCaInHg_gen_8558_relaxed__1_relaxed.cif,-0.00072945654,-0.0738959739436743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCaInHg_gen_8558_relaxed__1_relaxed.cif,0.14104152,NaCaInHg_gen_8558_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaTiSn2_gen_3677_relaxed__1_relaxed.cif,-0.00074093416,-2.5648335375901774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTiSn2_gen_3677_relaxed__1_relaxed.cif,-0.15466836,NaTiSn2_gen_3677_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_P3H3IO13_gen_48_relaxed__1_relaxed.cif,0.9998486,-1.9057913647806672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_P3H3IO13_gen_48_relaxed__1_relaxed.cif,-1.5118538,P3H3IO13_gen_48_relaxed__1,1.4375,0.7043392293490403
CrystalLLM-with-sg,formula_Nd2RuBr_gen_1359_relaxed__1_relaxed.cif,0.0010062158,-2.469099140321086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2RuBr_gen_1359_relaxed__1_relaxed.cif,-0.2951336,Nd2RuBr_gen_1359_relaxed__1,7.0,0.7071067811865476
CrystalLLM-with-sg,formula_Nd2TlSi2_gen_5281_relaxed__1_relaxed.cif,0.0009836592,-1.892550423243621e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2TlSi2_gen_5281_relaxed__1_relaxed.cif,-0.61260855,Nd2TlSi2_gen_5281_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_NiRuRh2_gen_9031_relaxed__1_relaxed.cif,-0.0012121908,-0.0507984037224215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiRuRh2_gen_9031_relaxed__1_relaxed.cif,-0.013395801,NiRuRh2_gen_9031_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nb3(GeH)2_gen_11628_relaxed__1_relaxed.cif,0.0019243434,-2.861729549174412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb3(GeH)2_gen_11628_relaxed__1_relaxed.cif,0.025895178,Nb3(GeH)2_gen_11628_relaxed__1,3.0,2.6076809620810595
CrystalLLM-with-sg,formula_Nd2ZnPd_gen_5094_relaxed__1_relaxed.cif,-0.00021650642,-1.0386742525991153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2ZnPd_gen_5094_relaxed__1_relaxed.cif,-0.52649313,Nd2ZnPd_gen_5094_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ni(Sn3Pt)2_gen_7927_relaxed__1_relaxed.cif,0.0010357946,-0.0740670609841141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni(Sn3Pt)2_gen_7927_relaxed__1_relaxed.cif,-0.33886802,Ni(Sn3Pt)2_gen_7927_relaxed__1,4.2,2.4413111231467406
CrystalLLM-with-sg,formula_NbNiIr_gen_8456_relaxed__1_relaxed.cif,-0.000956662,-3.2093228825867413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbNiIr_gen_8456_relaxed__1_relaxed.cif,-0.4387257,NbNiIr_gen_8456_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NaSc2RhO4_gen_10365_relaxed__1_relaxed.cif,0.0004285872,-5.695924985395598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSc2RhO4_gen_10365_relaxed__1_relaxed.cif,-2.254173,NaSc2RhO4_gen_10365_relaxed__1,6.8,1.4696938456699067
CrystalLLM-with-sg,formula_Pr2NdAg_gen_4652_relaxed__1_relaxed.cif,-0.00018852949,5.4369286934765424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2NdAg_gen_4652_relaxed__1_relaxed.cif,-0.14370231,Pr2NdAg_gen_4652_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_NaGa_gen_3872_relaxed__1_relaxed.cif,-0.0018685721,-0.0130856767587606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaGa_gen_3872_relaxed__1_relaxed.cif,-0.16397327,NaGa_gen_3872_relaxed__1,3.6923076923076925,1.3803352649943355
CrystalLLM-with-sg,formula_NdTlCd_gen_6140_relaxed__1_relaxed.cif,0.00026119128,-1.4285987639020004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdTlCd_gen_6140_relaxed__1_relaxed.cif,-0.36421657,NdTlCd_gen_6140_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_NaBi_gen_11933_relaxed__1_relaxed.cif,-0.0055028424,4.2448301646028016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaBi_gen_11933_relaxed__1_relaxed.cif,-0.2905962,NaBi_gen_11933_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd3DyHoEr_gen_3210_relaxed__1_relaxed.cif,-0.00023426116,-0.2574206401985784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3DyHoEr_gen_3210_relaxed__1_relaxed.cif,0.01735945,Nd3DyHoEr_gen_3210_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2Zn5Ni4_gen_3409_relaxed__1_relaxed.cif,-0.0003392063,-1.4929851147533968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Zn5Ni4_gen_3409_relaxed__1_relaxed.cif,-0.33499587,Nd2Zn5Ni4_gen_3409_relaxed__1,3.7142857142857144,2.602981022612657
CrystalLLM-with-sg,formula_NbNiRuW_gen_11693_relaxed__1_relaxed.cif,0.00011232123,-4.186212057140553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbNiRuW_gen_11693_relaxed__1_relaxed.cif,0.59082425,NbNiRuW_gen_11693_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr2Be2B3_gen_10073_relaxed__1_relaxed.cif,-0.0015212074,-2.090622492876858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Be2B3_gen_10073_relaxed__1_relaxed.cif,-0.31627744,Pr2Be2B3_gen_10073_relaxed__1,4.571428571428571,4.716449719776908
CrystalLLM-with-sg,formula_NbRuSe4_gen_1057_relaxed__1_relaxed.cif,0.001626756,-0.967847453305771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbRuSe4_gen_1057_relaxed__1_relaxed.cif,-0.5679041,NbRuSe4_gen_1057_relaxed__1,5.5,1.5
CrystalLLM-with-sg,formula_Pr2In3Ag7_gen_4963_relaxed__1_relaxed.cif,-0.0006402731,-9.182046238042881e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2In3Ag7_gen_4963_relaxed__1_relaxed.cif,-0.22581987,Pr2In3Ag7_gen_4963_relaxed__1,9.142857142857142,1.456862718169367
CrystalLLM-with-sg,formula_PdCl2_gen_10081_relaxed__1_relaxed.cif,0.9951916,-0.0257543827167582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PdCl2_gen_10081_relaxed__1_relaxed.cif,-0.88116014,PdCl2_gen_10081_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_NaTlRh2C_gen_3832_relaxed__1_relaxed.cif,-0.0010073632,-7.956393869187666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTlRh2C_gen_3832_relaxed__1_relaxed.cif,1.4780573,NaTlRh2C_gen_3832_relaxed__1,4.0,4.0
CrystalLLM-with-sg,formula_NiOsF6_gen_2439_relaxed__1_relaxed.cif,0.9569025,-3.897343795945306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiOsF6_gen_2439_relaxed__1_relaxed.cif,-0.3505041,NiOsF6_gen_2439_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_NaIn5Sn3Pb10_gen_4759_relaxed__1_relaxed.cif,-0.0010224469,-0.1200292582425752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaIn5Sn3Pb10_gen_4759_relaxed__1_relaxed.cif,-0.042344615,NaIn5Sn3Pb10_gen_4759_relaxed__1,7.277777777777778,2.2804861946415325
CrystalLLM-with-sg,formula_NdSm2Ho_gen_1370_relaxed__1_relaxed.cif,-0.0004818663,-1.323038391159162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm2Ho_gen_1370_relaxed__1_relaxed.cif,0.056586385,NdSm2Ho_gen_1370_relaxed__1,7.6,5.388877434122992
CrystalLLM-with-sg,formula_Ni4(PtRh)5_gen_11533_relaxed__1_relaxed.cif,-0.000547871,-3.5690375510894863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni4(PtRh)5_gen_11533_relaxed__1_relaxed.cif,0.044160053,Ni4(PtRh)5_gen_11533_relaxed__1,9.6,2.009975124224178
CrystalLLM-with-sg,formula_Nd(GaRu)2_gen_7678_relaxed__1_relaxed.cif,-0.0014766641,-0.25243195638454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(GaRu)2_gen_7678_relaxed__1_relaxed.cif,-0.4555753,Nd(GaRu)2_gen_7678_relaxed__1,5.2,5.5641710972974225
CrystalLLM-with-sg,formula_Nd2Ni4SnSb3_gen_8958_relaxed__1_relaxed.cif,-0.0009822436,-2.040184947106596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ni4SnSb3_gen_8958_relaxed__1_relaxed.cif,-0.67049253,Nd2Ni4SnSb3_gen_8958_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Nb2Rh3Se7_gen_11593_relaxed__1_relaxed.cif,-0.00089356676,-1.30934761002581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2Rh3Se7_gen_11593_relaxed__1_relaxed.cif,-0.54356676,Nb2Rh3Se7_gen_11593_relaxed__1,2.5714285714285716,1.2936264483053452
CrystalLLM-with-sg,formula_NdSm3(Er3Tm)2_gen_10615_relaxed__1_relaxed.cif,-0.00055861473,-0.3680416538143317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm3(Er3Tm)2_gen_10615_relaxed__1_relaxed.cif,0.017066777,NdSm3(Er3Tm)2_gen_10615_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2PdAu_gen_8741_relaxed__1_relaxed.cif,-9.122118e-05,-0.7786655529027565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2PdAu_gen_8741_relaxed__1_relaxed.cif,-0.7626543,Nd2PdAu_gen_8741_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NiSN_gen_11386_relaxed__1_relaxed.cif,1.0007746,-2.507232725241423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiSN_gen_11386_relaxed__1_relaxed.cif,-0.09469602,NiSN_gen_11386_relaxed__1,1.3333333333333333,0.47140452079103173
CrystalLLM-with-sg,formula_Nd3ErIn2_gen_11650_relaxed__1_relaxed.cif,0.0010830015,-1.941304171196682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3ErIn2_gen_11650_relaxed__1_relaxed.cif,-0.2728795,Nd3ErIn2_gen_11650_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_Pr2TiSi2_gen_9221_relaxed__1_relaxed.cif,0.0004332289,-8.231841273653957e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2TiSi2_gen_9221_relaxed__1_relaxed.cif,-0.68003154,Pr2TiSi2_gen_9221_relaxed__1,2.6,1.0198039027185568
CrystalLLM-with-sg,formula_Pr2Er3Mg_gen_6600_relaxed__1_relaxed.cif,-0.0009356439,-0.6479462561182985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Er3Mg_gen_6600_relaxed__1_relaxed.cif,-0.00046548247,Pr2Er3Mg_gen_6600_relaxed__1,11.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_Nd3Sm_gen_1014_relaxed__1_relaxed.cif,-0.0003784746,-0.7061925090072043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Sm_gen_1014_relaxed__1_relaxed.cif,0.083384156,Nd3Sm_gen_1014_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Nd2OsI_gen_2088_relaxed__1_relaxed.cif,-5.199015e-05,-6.731550924897187e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2OsI_gen_2088_relaxed__1_relaxed.cif,-0.94597316,Nd2OsI_gen_2088_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr2Ga3Pd4Pb_gen_9525_relaxed__1_relaxed.cif,-0.0009821579,-0.8240152877514755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Ga3Pd4Pb_gen_9525_relaxed__1_relaxed.cif,-0.748307,Pr2Ga3Pd4Pb_gen_9525_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_NaZn2O3_gen_2254_relaxed__1_relaxed.cif,0.9980999,-3.66778517632417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZn2O3_gen_2254_relaxed__1_relaxed.cif,-1.4800366,NaZn2O3_gen_2254_relaxed__1,2.4166666666666665,1.114924013354971
CrystalLLM-with-sg,formula_NaSrInAu_gen_3329_relaxed__1_relaxed.cif,-0.0033119395,-0.0765302984945973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSrInAu_gen_3329_relaxed__1_relaxed.cif,0.033440232,NaSrInAu_gen_3329_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaPbAu2_gen_9905_relaxed__1_relaxed.cif,-0.00152307,-1.4335213006884813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPbAu2_gen_9905_relaxed__1_relaxed.cif,-0.28839713,NaPbAu2_gen_9905_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nd2Sm2GaPt5_gen_10878_relaxed__1_relaxed.cif,-0.0004904829,-0.0123317053090156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sm2GaPt5_gen_10878_relaxed__1_relaxed.cif,-1.0882597,Nd2Sm2GaPt5_gen_10878_relaxed__1,4.8,2.1354156504062622
CrystalLLM-with-sg,formula_Nd2Ho4MgSc_gen_6782_relaxed__1_relaxed.cif,-0.00051559135,-5.568565031814045e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ho4MgSc_gen_6782_relaxed__1_relaxed.cif,0.019524395,Nd2Ho4MgSc_gen_6782_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pd4PbAu_gen_5466_relaxed__1_relaxed.cif,0.0006753653,-0.7377614674509808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd4PbAu_gen_5466_relaxed__1_relaxed.cif,-0.12653959,Pd4PbAu_gen_5466_relaxed__1,4.615384615384615,0.624926031125843
CrystalLLM-with-sg,formula_NiBi4Au_gen_1218_relaxed__1_relaxed.cif,-0.0006165728,-1.4360183588797988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiBi4Au_gen_1218_relaxed__1_relaxed.cif,-0.053632468,NiBi4Au_gen_1218_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_NdHo_gen_9943_relaxed__1_relaxed.cif,-0.00020906329,-0.1342132992677616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHo_gen_9943_relaxed__1_relaxed.cif,0.031819075,NdHo_gen_9943_relaxed__1,9.714285714285714,1.8294640678379568
CrystalLLM-with-sg,formula_Pr2AlGa_gen_10546_relaxed__1_relaxed.cif,-0.0006509684,-2.341313416598378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2AlGa_gen_10546_relaxed__1_relaxed.cif,-0.5149105,Pr2AlGa_gen_10546_relaxed__1,6.4,1.9595917942265424
CrystalLLM-with-sg,formula_P3Au_gen_4021_relaxed__1_relaxed.cif,0.001064647,-7.1195502314669366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_P3Au_gen_4021_relaxed__1_relaxed.cif,0.2652301,P3Au_gen_4021_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_Nd2Sm7TmSc2_gen_6302_relaxed__1_relaxed.cif,-0.0009616092,-0.4551259831764964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sm7TmSc2_gen_6302_relaxed__1_relaxed.cif,0.018757254,Nd2Sm7TmSc2_gen_6302_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd3TmMg2_gen_4377_relaxed__1_relaxed.cif,0.00059503317,-1.1984863496410433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3TmMg2_gen_4377_relaxed__1_relaxed.cif,-0.018442929,Nd3TmMg2_gen_4377_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NbRh3_gen_6498_relaxed__1_relaxed.cif,-0.0019022711,-9.007765033022517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbRh3_gen_6498_relaxed__1_relaxed.cif,-0.48753837,NbRh3_gen_6498_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_PdPt2Au_gen_3607_relaxed__1_relaxed.cif,-0.00040396303,-2.019435888962715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PdPt2Au_gen_3607_relaxed__1_relaxed.cif,0.17611662,PdPt2Au_gen_3607_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_NaH3F4_gen_8380_relaxed__1_relaxed.cif,1.0008279,-0.1985069571898789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaH3F4_gen_8380_relaxed__1_relaxed.cif,-2.5256648,NaH3F4_gen_8380_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_OsO4_gen_8864_relaxed__1_relaxed.cif,-0.0019606985,-0.4643269175249804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_OsO4_gen_8864_relaxed__1_relaxed.cif,-1.4794388,OsO4_gen_8864_relaxed__1,1.6,1.2
CrystalLLM-with-sg,formula_Pr2CdFe2_gen_1228_relaxed__1_relaxed.cif,-0.0016057789,-1.765345164895588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2CdFe2_gen_1228_relaxed__1_relaxed.cif,0.42562583,Pr2CdFe2_gen_1228_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NdInIr_gen_7859_relaxed__1_relaxed.cif,0.0013441741,-7.65768214597296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdInIr_gen_7859_relaxed__1_relaxed.cif,-0.58589154,NdInIr_gen_7859_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_NaPb2Au_gen_6473_relaxed__1_relaxed.cif,1.0072978,-0.955295971451185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPb2Au_gen_6473_relaxed__1_relaxed.cif,-0.25210235,NaPb2Au_gen_6473_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Nb4Fe3CuB8_gen_8496_relaxed__1_relaxed.cif,0.00013097376,-3.538022688713641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb4Fe3CuB8_gen_8496_relaxed__1_relaxed.cif,-0.5202633,Nb4Fe3CuB8_gen_8496_relaxed__1,2.7857142857142856,1.8965597210502505
CrystalLLM-with-sg,formula_NaIn3_gen_3108_relaxed__1_relaxed.cif,-0.0012913533,-1.3929791695317375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaIn3_gen_3108_relaxed__1_relaxed.cif,-0.09160271,NaIn3_gen_3108_relaxed__1,11.2,0.7483314773547882
CrystalLLM-with-sg,formula_NaLaTlIn_gen_4725_relaxed__1_relaxed.cif,-0.00087571144,-0.7495046699394624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLaTlIn_gen_4725_relaxed__1_relaxed.cif,-0.30808997,NaLaTlIn_gen_4725_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaNdCd2_gen_11176_relaxed__1_relaxed.cif,-0.0024460778,-2.6470776941231984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaNdCd2_gen_11176_relaxed__1_relaxed.cif,0.32879224,NaNdCd2_gen_11176_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Pr2Ag3Sn_gen_3574_relaxed__1_relaxed.cif,3.3296645e-05,-0.8996202658161729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Ag3Sn_gen_3574_relaxed__1_relaxed.cif,-0.43396854,Pr2Ag3Sn_gen_3574_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Pr2ZnPt5_gen_7602_relaxed__1_relaxed.cif,-0.0003317818,-0.8301997359609967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2ZnPt5_gen_7602_relaxed__1_relaxed.cif,-0.7814009,Pr2ZnPt5_gen_7602_relaxed__1,5.4,3.7202150475476548
CrystalLLM-with-sg,formula_Nd4Sm3_gen_6337_relaxed__1_relaxed.cif,-0.0006720498,-1.1130348289484215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Sm3_gen_6337_relaxed__1_relaxed.cif,0.096524864,Nd4Sm3_gen_6337_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_NdBeRh2N_gen_8485_relaxed__1_relaxed.cif,0.99916494,-0.666477923581495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdBeRh2N_gen_8485_relaxed__1_relaxed.cif,-0.98206973,NdBeRh2N_gen_8485_relaxed__1,3.0,2.280350850198276
CrystalLLM-with-sg,formula_NbI7_gen_3337_relaxed__1_relaxed.cif,1.0010027,-0.1498198386560828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbI7_gen_3337_relaxed__1_relaxed.cif,-0.55357397,NbI7_gen_3337_relaxed__1,2.1538461538461537,1.5112986695683461
CrystalLLM-with-sg,formula_NaTa2N3_gen_2558_relaxed__1_relaxed.cif,-0.001161933,-1.044122389686418e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTa2N3_gen_2558_relaxed__1_relaxed.cif,-1.1481727,NaTa2N3_gen_2558_relaxed__1,4.166666666666667,0.8975274678557508
CrystalLLM-with-sg,formula_NbV5O14_gen_11637_relaxed__1_relaxed.cif,0.9991058,-0.126771227382835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbV5O14_gen_11637_relaxed__1_relaxed.cif,-2.2484508,NbV5O14_gen_11637_relaxed__1,2.611111111111111,1.1613636089092707
CrystalLLM-with-sg,formula_NaCd4Bi5_gen_868_relaxed__1_relaxed.cif,-0.0015037768,-0.5262035304564803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCd4Bi5_gen_868_relaxed__1_relaxed.cif,-0.055215403,NaCd4Bi5_gen_868_relaxed__1,5.7272727272727275,2.2193737483152187
CrystalLLM-with-sg,formula_NaTbHg2_gen_10306_relaxed__1_relaxed.cif,-0.0020768195,-1.6954585359613616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTbHg2_gen_10306_relaxed__1_relaxed.cif,0.11946538,NaTbHg2_gen_10306_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NaCa3Cu_gen_11733_relaxed__1_relaxed.cif,-0.000496462,-9.823741879652829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCa3Cu_gen_11733_relaxed__1_relaxed.cif,-0.0057552606,NaCa3Cu_gen_11733_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_NaSrCdHg_gen_5_relaxed__1_relaxed.cif,-0.003312409,-0.011103018944339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSrCdHg_gen_5_relaxed__1_relaxed.cif,0.033271387,NaSrCdHg_gen_5_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NdDy6Ho2P7_gen_4718_relaxed__1_relaxed.cif,-0.0012553409,-0.0414791564199772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy6Ho2P7_gen_4718_relaxed__1_relaxed.cif,-1.3372477,NdDy6Ho2P7_gen_4718_relaxed__1,4.5,1.4317821063276353
CrystalLLM-with-sg,formula_NaHg2Pd_gen_6803_relaxed__1_relaxed.cif,-0.0007482618,-0.6973140957047654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaHg2Pd_gen_6803_relaxed__1_relaxed.cif,-0.2134864,NaHg2Pd_gen_6803_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_NaO2F_gen_9888_relaxed__1_relaxed.cif,0.99864066,-1.1928677022806553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaO2F_gen_9888_relaxed__1_relaxed.cif,-1.2411348,NaO2F_gen_9888_relaxed__1,2.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ni4AsH_gen_11938_relaxed__1_relaxed.cif,-0.0010153353,-0.0972365607661704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni4AsH_gen_11938_relaxed__1_relaxed.cif,-0.19596054,Ni4AsH_gen_11938_relaxed__1,4.166666666666667,3.337497399083464
CrystalLLM-with-sg,formula_Nd3Sm3Ho2_gen_1662_relaxed__1_relaxed.cif,-0.0005431399,-1.392356926863754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Sm3Ho2_gen_1662_relaxed__1_relaxed.cif,0.0858147,Nd3Sm3Ho2_gen_1662_relaxed__1,5.555555555555555,0.8314794192830981
CrystalLLM-with-sg,formula_Pr2CdIrO6_gen_9648_relaxed__1_relaxed.cif,0.9990307,-0.8372158516256312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2CdIrO6_gen_9648_relaxed__1_relaxed.cif,-2.5025473,Pr2CdIrO6_gen_9648_relaxed__1,3.0,1.8257418583505538
CrystalLLM-with-sg,formula_Nd2MgCd3_gen_5057_relaxed__1_relaxed.cif,-0.00058059767,-1.4143093578527128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2MgCd3_gen_5057_relaxed__1_relaxed.cif,-0.14850536,Nd2MgCd3_gen_5057_relaxed__1,6.0,1.5491933384829668
CrystalLLM-with-sg,formula_NaSrAgP_gen_8676_relaxed__1_relaxed.cif,-0.0033128597,1.2732145969686306e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSrAgP_gen_8676_relaxed__1_relaxed.cif,0.033091366,NaSrAgP_gen_8676_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NdEr(GaRh)2_gen_1924_relaxed__1_relaxed.cif,-0.00081704557,-1.2562931396586756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdEr(GaRh)2_gen_1924_relaxed__1_relaxed.cif,-0.865764,NdEr(GaRh)2_gen_1924_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_NiRu2_gen_8359_relaxed__1_relaxed.cif,-0.0012431294,-4.4709462990093777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiRu2_gen_8359_relaxed__1_relaxed.cif,-0.008029476,NiRu2_gen_8359_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NdEr2MgAg4_gen_11349_relaxed__1_relaxed.cif,0.0008243844,-2.154637934233245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdEr2MgAg4_gen_11349_relaxed__1_relaxed.cif,-0.1574536,NdEr2MgAg4_gen_11349_relaxed__1,2.2,1.7204650534085253
CrystalLLM-with-sg,formula_Nd2Cu2Hg_gen_5891_relaxed__1_relaxed.cif,-0.0004332587,-9.635829103232625e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Cu2Hg_gen_5891_relaxed__1_relaxed.cif,-0.331188,Nd2Cu2Hg_gen_5891_relaxed__1,3.6,2.2449944320643644
CrystalLLM-with-sg,formula_Nb6HC2_gen_7280_relaxed__1_relaxed.cif,2.1290034e-05,-0.2003166841751101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb6HC2_gen_7280_relaxed__1_relaxed.cif,-0.4124308,Nb6HC2_gen_7280_relaxed__1,3.3076923076923075,1.635407048113023
CrystalLLM-with-sg,formula_NaLi2SmF8_gen_4210_relaxed__1_relaxed.cif,1.0010105,-2.1569811321556585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi2SmF8_gen_4210_relaxed__1_relaxed.cif,-3.065976,NaLi2SmF8_gen_4210_relaxed__1,2.8333333333333335,2.153807997220014
CrystalLLM-with-sg,formula_Pr2Ge4Pt3Au_gen_8012_relaxed__1_relaxed.cif,0.0007217154,-7.845281750973093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Ge4Pt3Au_gen_8012_relaxed__1_relaxed.cif,-0.849771,Pr2Ge4Pt3Au_gen_8012_relaxed__1,6.0,4.636809247747852
CrystalLLM-with-sg,formula_Nd9Pb2_gen_6441_relaxed__1_relaxed.cif,-4.55603e-05,-6.039263257623645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd9Pb2_gen_6441_relaxed__1_relaxed.cif,-0.4844018,Nd9Pb2_gen_6441_relaxed__1,8.5,2.5
CrystalLLM-with-sg,formula_Nd2Sm7_gen_7271_relaxed__1_relaxed.cif,-0.00072413683,4.430725676398952e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sm7_gen_7271_relaxed__1_relaxed.cif,0.014336526,Nd2Sm7_gen_7271_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaZnAgS2_gen_7951_relaxed__1_relaxed.cif,1.0020937,-1.593373694415741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZnAgS2_gen_7951_relaxed__1_relaxed.cif,-0.83164346,NaZnAgS2_gen_7951_relaxed__1,4.2,0.7483314773547882
CrystalLLM-with-sg,formula_PdRu_gen_544_relaxed__1_relaxed.cif,-0.00069809705,-1.2912949264136582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PdRu_gen_544_relaxed__1_relaxed.cif,0.091887504,PdRu_gen_544_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Nd2Y3Co2_gen_800_relaxed__1_relaxed.cif,-0.0013160221,-3.492744307594916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Y3Co2_gen_800_relaxed__1_relaxed.cif,0.12221262,Nd2Y3Co2_gen_800_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaTl(HgI3)2_gen_2979_relaxed__1_relaxed.cif,0.9961965,-0.1022421401769503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl(HgI3)2_gen_2979_relaxed__1_relaxed.cif,-0.68347466,NaTl(HgI3)2_gen_2979_relaxed__1,2.2222222222222223,1.1331154474650633
CrystalLLM-with-sg,formula_Nd5Ho3Hg4_gen_10255_relaxed__1_relaxed.cif,-0.0008691028,-0.727791183135917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Ho3Hg4_gen_10255_relaxed__1_relaxed.cif,-0.30803758,Nd5Ho3Hg4_gen_10255_relaxed__1,5.545454545454546,1.5587661999529314
CrystalLLM-with-sg,formula_Nb3(MoW)2_gen_8495_relaxed__1_relaxed.cif,0.0024599582,-3.339160518675799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb3(MoW)2_gen_8495_relaxed__1_relaxed.cif,0.026059285,Nb3(MoW)2_gen_8495_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_NaSrSn_gen_11574_relaxed__1_relaxed.cif,-0.00077528507,-1.65089044560599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSrSn_gen_11574_relaxed__1_relaxed.cif,-0.3386538,NaSrSn_gen_11574_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_NaZnIn2Ag_gen_3723_relaxed__1_relaxed.cif,-0.001707267,-1.3667306211728152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZnIn2Ag_gen_3723_relaxed__1_relaxed.cif,-0.09225902,NaZnIn2Ag_gen_3723_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NaMn(CuS2)2_gen_741_relaxed__1_relaxed.cif,-0.0014279038,-4.096172107294551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMn(CuS2)2_gen_741_relaxed__1_relaxed.cif,-0.5805414,NaMn(CuS2)2_gen_741_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_NbGaFe2_gen_11482_relaxed__1_relaxed.cif,0.0012953505,-1.8323371495455367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbGaFe2_gen_11482_relaxed__1_relaxed.cif,-0.03697197,NbGaFe2_gen_11482_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na9SO6_gen_49_relaxed__1_relaxed.cif,0.0062790476,-0.1926484408261697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Na9SO6_gen_49_relaxed__1_relaxed.cif,-1.8662043,Na9SO6_gen_49_relaxed__1,2.6470588235294117,1.4927738282881788
CrystalLLM-with-sg,formula_NaTl2Rh3F13_gen_1828_relaxed__1_relaxed.cif,0.99877775,-5.069117336971791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2Rh3F13_gen_1828_relaxed__1_relaxed.cif,-1.838175,NaTl2Rh3F13_gen_1828_relaxed__1,2.5384615384615383,1.5988161300635788
CrystalLLM-with-sg,formula_Nd2ZnAu_gen_11392_relaxed__1_relaxed.cif,-0.00071475655,-0.5087045718363548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2ZnAu_gen_11392_relaxed__1_relaxed.cif,-0.5362992,Nd2ZnAu_gen_11392_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na8SnHg2_gen_8750_relaxed__1_relaxed.cif,0.00054500997,-8.46792836640928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Na8SnHg2_gen_8750_relaxed__1_relaxed.cif,-0.22145578,Na8SnHg2_gen_8750_relaxed__1,6.444444444444445,1.892154040658489
CrystalLLM-with-sg,formula_PCl5_gen_8433_relaxed__1_relaxed.cif,1.0021172,-0.9394948975695532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PCl5_gen_8433_relaxed__1_relaxed.cif,-1.1117179,PCl5_gen_8433_relaxed__1,1.5714285714285714,1.1157499537009508
CrystalLLM-with-sg,formula_NaPr2Dy_gen_6484_relaxed__1_relaxed.cif,-0.00066533685,-0.2796258454904783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPr2Dy_gen_6484_relaxed__1_relaxed.cif,0.80311966,NaPr2Dy_gen_6484_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nd4TmHg3_gen_2554_relaxed__1_relaxed.cif,-0.0006699972,-0.8861355903203527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4TmHg3_gen_2554_relaxed__1_relaxed.cif,-0.16789399,Nd4TmHg3_gen_2554_relaxed__1,2.0,1.5491933384829668
CrystalLLM-with-sg,formula_Nd2Sm3ErS6_gen_7563_relaxed__1_relaxed.cif,-0.0017914996,-2.6063554524648467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sm3ErS6_gen_7563_relaxed__1_relaxed.cif,-2.622664,Nd2Sm3ErS6_gen_7563_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Nd2HPd5_gen_7735_relaxed__1_relaxed.cif,-0.00079749525,-0.4748696512829239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2HPd5_gen_7735_relaxed__1_relaxed.cif,-0.71917236,Nd2HPd5_gen_7735_relaxed__1,2.25,1.920286436967152
CrystalLLM-with-sg,formula_NdZn3(CdBi4)2_gen_5462_relaxed__1_relaxed.cif,-0.0023564138,-0.2765195889026906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdZn3(CdBi4)2_gen_5462_relaxed__1_relaxed.cif,-0.22205417,NdZn3(CdBi4)2_gen_5462_relaxed__1,2.4615384615384617,1.393136175098064
CrystalLLM-with-sg,formula_PbF2_gen_8530_relaxed__1_relaxed.cif,0.99911344,-0.0983553817800776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PbF2_gen_8530_relaxed__1_relaxed.cif,-2.6820605,PbF2_gen_8530_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_NaNdCdPb_gen_596_relaxed__1_relaxed.cif,-0.0012979805,8.323474587215765e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaNdCdPb_gen_596_relaxed__1_relaxed.cif,0.59940696,NaNdCdPb_gen_596_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaAsF5_gen_6643_relaxed__1_relaxed.cif,1.0022508,-7.982155478726298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAsF5_gen_6643_relaxed__1_relaxed.cif,-2.72384,NaAsF5_gen_6643_relaxed__1,2.1538461538461537,1.7027648939368196
CrystalLLM-with-sg,formula_NiHgTe2_gen_3524_relaxed__1_relaxed.cif,0.00018924475,-0.214715117026399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiHgTe2_gen_3524_relaxed__1_relaxed.cif,-0.05190943,NiHgTe2_gen_3524_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_NdErBiC_gen_10953_relaxed__1_relaxed.cif,-0.00013359636,-5.374200447234165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdErBiC_gen_10953_relaxed__1_relaxed.cif,-0.05184792,NdErBiC_gen_10953_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_NaCa8SbO10_gen_771_relaxed__1_relaxed.cif,0.9985831,-1.4384418190174098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCa8SbO10_gen_771_relaxed__1_relaxed.cif,-2.3289883,NaCa8SbO10_gen_771_relaxed__1,2.4210526315789473,1.497920996921864
CrystalLLM-with-sg,formula_Nd2Dy6Ho3Er_gen_979_relaxed__1_relaxed.cif,-0.00050039217,-0.787668597482983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Dy6Ho3Er_gen_979_relaxed__1_relaxed.cif,0.07583846,Nd2Dy6Ho3Er_gen_979_relaxed__1,6.888888888888889,1.3698697784375502
CrystalLLM-with-sg,formula_Pb2BrO4_gen_5920_relaxed__1_relaxed.cif,0.99856603,-0.5537513362956548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pb2BrO4_gen_5920_relaxed__1_relaxed.cif,-1.1232524,Pb2BrO4_gen_5920_relaxed__1,1.7857142857142858,1.0126747770541304
CrystalLLM-with-sg,formula_Nd3GaN_gen_6551_relaxed__1_relaxed.cif,-0.0007271841,-5.2200408455139776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3GaN_gen_6551_relaxed__1_relaxed.cif,-0.8576021,Nd3GaN_gen_6551_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_Nd3(ReSi2)2_gen_3967_relaxed__1_relaxed.cif,0.0012116544,-2.2113945946708284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3(ReSi2)2_gen_3967_relaxed__1_relaxed.cif,-0.48856068,Nd3(ReSi2)2_gen_3967_relaxed__1,3.6,2.3323807579381204
CrystalLLM-with-sg,formula_Nd3Se4_gen_4140_relaxed__1_relaxed.cif,0.99644506,-2.750837658076714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Se4_gen_4140_relaxed__1_relaxed.cif,-1.7715659,Nd3Se4_gen_4140_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_NaMgSn3Cl11_gen_8185_relaxed__1_relaxed.cif,1.0005203,-0.7575826739314557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMgSn3Cl11_gen_8185_relaxed__1_relaxed.cif,-1.7418435,NaMgSn3Cl11_gen_8185_relaxed__1,2.1666666666666665,1.4624940645653537
CrystalLLM-with-sg,formula_NdSm4Dy_gen_5353_relaxed__1_relaxed.cif,-0.0005992688,-0.3787154457472703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm4Dy_gen_5353_relaxed__1_relaxed.cif,0.019030213,NdSm4Dy_gen_5353_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd5Sm5Ho2_gen_9836_relaxed__1_relaxed.cif,-0.00020587072,-0.0130689312228743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Sm5Ho2_gen_9836_relaxed__1_relaxed.cif,0.110667855,Nd5Sm5Ho2_gen_9836_relaxed__1,7.111111111111111,0.7370277311900888
CrystalLLM-with-sg,formula_NaTiHg2_gen_7100_relaxed__1_relaxed.cif,-0.0014072619,-4.085972631878353e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTiHg2_gen_7100_relaxed__1_relaxed.cif,-0.077176295,NaTiHg2_gen_7100_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2NiN2_gen_6023_relaxed__1_relaxed.cif,-0.00064044446,-1.366681869512317e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2NiN2_gen_6023_relaxed__1_relaxed.cif,-0.8208643,Nd2NiN2_gen_6023_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Nb6RhS11_gen_3735_relaxed__1_relaxed.cif,-0.00036689267,-0.0531804128293431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb6RhS11_gen_3735_relaxed__1_relaxed.cif,-1.2874949,Nb6RhS11_gen_3735_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_NbPt2Rh_gen_5870_relaxed__1_relaxed.cif,-0.00045817345,-7.612663408988982e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbPt2Rh_gen_5870_relaxed__1_relaxed.cif,-0.63264424,NbPt2Rh_gen_5870_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd3GaO6_gen_8805_relaxed__1_relaxed.cif,0.0029152222,-0.1247296429471668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3GaO6_gen_8805_relaxed__1_relaxed.cif,-2.9848628,Nd3GaO6_gen_8805_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_NiSn_gen_2408_relaxed__1_relaxed.cif,0.0006984621,-0.0252478866420558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiSn_gen_2408_relaxed__1_relaxed.cif,-0.19047952,NiSn_gen_2408_relaxed__1,5.75,1.5877132402714709
CrystalLLM-with-sg,formula_NdDyTmBi3_gen_91_relaxed__1_relaxed.cif,-0.0016391426,-5.981301942989377e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDyTmBi3_gen_91_relaxed__1_relaxed.cif,-0.47142392,NdDyTmBi3_gen_91_relaxed__1,6.5,2.29128784747792
CrystalLLM-with-sg,formula_NaErHgF6_gen_10437_relaxed__1_relaxed.cif,0.99954176,-9.83856586422866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaErHgF6_gen_10437_relaxed__1_relaxed.cif,-3.2484334,NaErHgF6_gen_10437_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_NbSe2_gen_3238_relaxed__1_relaxed.cif,0.00084068254,-1.099117300339038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbSe2_gen_3238_relaxed__1_relaxed.cif,-0.88052404,NbSe2_gen_3238_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd4(Cu3Pd)3_gen_11850_relaxed__1_relaxed.cif,-0.0007975809,-5.5969469408115896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4(Cu3Pd)3_gen_11850_relaxed__1_relaxed.cif,-0.47047645,Nd4(Cu3Pd)3_gen_11850_relaxed__1,6.9375,1.3905372163304368
CrystalLLM-with-sg,formula_NdErZnAu_gen_462_relaxed__1_relaxed.cif,0.0010555312,-1.565203332480192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdErZnAu_gen_462_relaxed__1_relaxed.cif,-0.20336738,NdErZnAu_gen_462_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_NaCd2Sb_gen_2485_relaxed__1_relaxed.cif,-0.002064377,-0.2513411871576833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCd2Sb_gen_2485_relaxed__1_relaxed.cif,-0.19814703,NaCd2Sb_gen_2485_relaxed__1,6.5,2.29128784747792
CrystalLLM-with-sg,formula_NaH3Pt_gen_1543_relaxed__1_relaxed.cif,0.0011422373,-1.9962542019763925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaH3Pt_gen_1543_relaxed__1_relaxed.cif,-0.23860505,NaH3Pt_gen_1543_relaxed__1,3.6,3.32264954516723
CrystalLLM-with-sg,formula_NdHo2Lu_gen_4919_relaxed__1_relaxed.cif,-0.0005472973,-2.205771129377139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHo2Lu_gen_4919_relaxed__1_relaxed.cif,1.0569607,NdHo2Lu_gen_4919_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_NdSc3_gen_9444_relaxed__1_relaxed.cif,-0.0009087287,-0.9001904015880332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSc3_gen_9444_relaxed__1_relaxed.cif,0.040571183,NdSc3_gen_9444_relaxed__1,7.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_Pd8PbAu2_gen_6096_relaxed__1_relaxed.cif,-0.000656046,-1.080230911217743,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd8PbAu2_gen_6096_relaxed__1_relaxed.cif,-0.15721594,Pd8PbAu2_gen_6096_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_PPb2Br_gen_4956_relaxed__1_relaxed.cif,0.9964684,-0.3819503930017672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PPb2Br_gen_4956_relaxed__1_relaxed.cif,-0.28714728,PPb2Br_gen_4956_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_NaGa3Ag2_gen_5578_relaxed__1_relaxed.cif,-0.0011335984,-1.3626101196054152e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaGa3Ag2_gen_5578_relaxed__1_relaxed.cif,-0.13493975,NaGa3Ag2_gen_5578_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_NaAlF4_gen_11753_relaxed__1_relaxed.cif,0.041331567,-9.4649085416707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAlF4_gen_11753_relaxed__1_relaxed.cif,-2.2533407,NaAlF4_gen_11753_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Pr2BPd11Pb4_gen_4313_relaxed__1_relaxed.cif,-0.000575155,-2.0836243040161126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2BPd11Pb4_gen_4313_relaxed__1_relaxed.cif,-0.4013095,Pr2BPd11Pb4_gen_4313_relaxed__1,4.444444444444445,4.54877544232416
CrystalLLM-with-sg,formula_NaTl2MoS4_gen_6720_relaxed__1_relaxed.cif,1.0007077,-1.640387616121612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2MoS4_gen_6720_relaxed__1_relaxed.cif,-0.65781784,NaTl2MoS4_gen_6720_relaxed__1,2.375,0.8569568250501305
CrystalLLM-with-sg,formula_P2Pd7Se3_gen_1623_relaxed__1_relaxed.cif,0.9998125,-0.1704272092844536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_P2Pd7Se3_gen_1623_relaxed__1_relaxed.cif,-0.45956162,P2Pd7Se3_gen_1623_relaxed__1,2.111111111111111,1.3698697784375504
CrystalLLM-with-sg,formula_Pr2Dy7_gen_5471_relaxed__1_relaxed.cif,-0.0009819008,-1.2652343778726312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Dy7_gen_5471_relaxed__1_relaxed.cif,0.070866734,Pr2Dy7_gen_5471_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Nd3Tl5Au2_gen_1734_relaxed__1_relaxed.cif,0.0008099228,-1.1216895030499197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Tl5Au2_gen_1734_relaxed__1_relaxed.cif,-0.18901807,Nd3Tl5Au2_gen_1734_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaLa2(NdSe2)3_gen_9524_relaxed__1_relaxed.cif,0.9995923,-1.1368501615979576e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLa2(NdSe2)3_gen_9524_relaxed__1_relaxed.cif,-1.6104355,NaLa2(NdSe2)3_gen_9524_relaxed__1,5.666666666666667,0.7453559924999298
CrystalLLM-with-sg,formula_Nd3CoCl2_gen_11093_relaxed__1_relaxed.cif,0.00037415698,-1.1694859137088974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3CoCl2_gen_11093_relaxed__1_relaxed.cif,-1.3460569,Nd3CoCl2_gen_11093_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd3Pt2_gen_182_relaxed__1_relaxed.cif,-0.0002111122,-7.875598763460485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Pt2_gen_182_relaxed__1_relaxed.cif,-0.76803684,Nd3Pt2_gen_182_relaxed__1,5.0,2.160246899469287
CrystalLLM-with-sg,formula_Pr2C3N5_gen_1165_relaxed__1_relaxed.cif,0.99884796,-3.967469820396799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2C3N5_gen_1165_relaxed__1_relaxed.cif,-0.66201675,Pr2C3N5_gen_1165_relaxed__1,2.125,1.4523687548277813
CrystalLLM-with-sg,formula_NaPrI4_gen_4395_relaxed__1_relaxed.cif,0.0005826615,-0.1682959617825892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPrI4_gen_4395_relaxed__1_relaxed.cif,-0.6227865,NaPrI4_gen_4395_relaxed__1,4.571428571428571,2.821202522590214
CrystalLLM-with-sg,formula_NdBr2_gen_3089_relaxed__1_relaxed.cif,0.9982269,-0.05556527024062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdBr2_gen_3089_relaxed__1_relaxed.cif,-2.0807443,NdBr2_gen_3089_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_OsPd3_gen_3343_relaxed__1_relaxed.cif,-0.0012354515,-1.066889523226133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_OsPd3_gen_3343_relaxed__1_relaxed.cif,0.16377765,OsPd3_gen_3343_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd3(SmIn)2_gen_7226_relaxed__1_relaxed.cif,0.0005985126,-1.031206594801213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3(SmIn)2_gen_7226_relaxed__1_relaxed.cif,-0.16714393,Nd3(SmIn)2_gen_7226_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Nd3HoErSc_gen_3896_relaxed__1_relaxed.cif,-0.00027661398,-0.4004690830844141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3HoErSc_gen_3896_relaxed__1_relaxed.cif,0.04213211,Nd3HoErSc_gen_3896_relaxed__1,6.6,2.0591260281974
CrystalLLM-with-sg,formula_PdRuPt2_gen_2873_relaxed__1_relaxed.cif,-0.00059882924,-2.7442137883809115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PdRuPt2_gen_2873_relaxed__1_relaxed.cif,0.043732524,PdRuPt2_gen_2873_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ni3OsRh3S8_gen_1264_relaxed__1_relaxed.cif,-0.0007368028,-0.0423297557779239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni3OsRh3S8_gen_1264_relaxed__1_relaxed.cif,-0.6957073,Ni3OsRh3S8_gen_1264_relaxed__1,4.133333333333334,0.8055363982396382
CrystalLLM-with-sg,formula_Pr2CdPb_gen_6113_relaxed__1_relaxed.cif,-0.0002284497,-4.355701945349324e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2CdPb_gen_6113_relaxed__1_relaxed.cif,-0.48239443,Pr2CdPb_gen_6113_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_NbSnO4_gen_1123_relaxed__1_relaxed.cif,0.001749184,-6.542944250636389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbSnO4_gen_1123_relaxed__1_relaxed.cif,-2.41059,NbSnO4_gen_1123_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_NdEuN_gen_3362_relaxed__1_relaxed.cif,-2.2538006e-05,-0.1971274542906579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdEuN_gen_3362_relaxed__1_relaxed.cif,-1.0219089,NdEuN_gen_3362_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Nd3AuO_gen_6153_relaxed__1_relaxed.cif,0.00044855848,-6.447835815452842e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3AuO_gen_6153_relaxed__1_relaxed.cif,-1.6122497,Nd3AuO_gen_6153_relaxed__1,3.6,2.0591260281974
CrystalLLM-with-sg,formula_NiAgSe2_gen_2596_relaxed__1_relaxed.cif,3.810972e-06,-2.8274831455434244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiAgSe2_gen_2596_relaxed__1_relaxed.cif,-0.0673783,NiAgSe2_gen_2596_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Nd2In4Hg7_gen_6293_relaxed__1_relaxed.cif,-0.00093149394,-0.029570236335036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2In4Hg7_gen_6293_relaxed__1_relaxed.cif,-0.24705048,Nd2In4Hg7_gen_6293_relaxed__1,8.5,2.958039891549808
CrystalLLM-with-sg,formula_NaLiBr2_gen_4455_relaxed__1_relaxed.cif,0.99976754,-0.6659697935951036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLiBr2_gen_4455_relaxed__1_relaxed.cif,-1.7415588,NaLiBr2_gen_4455_relaxed__1,3.125,1.5360257159305635
CrystalLLM-with-sg,formula_Pd2AuBr9_gen_10429_relaxed__1_relaxed.cif,0.9978837,-0.0119227681780366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd2AuBr9_gen_10429_relaxed__1_relaxed.cif,-0.43857908,Pd2AuBr9_gen_10429_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_NaIn7Pb5_gen_733_relaxed__1_relaxed.cif,-5.3718686e-06,-0.0157669172336203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaIn7Pb5_gen_733_relaxed__1_relaxed.cif,-0.082003206,NaIn7Pb5_gen_733_relaxed__1,7.818181818181818,1.02851895445316
CrystalLLM-with-sg,formula_NdEr3(TmSe3)2_gen_10555_relaxed__1_relaxed.cif,-0.00020322576,-0.6498524098387918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdEr3(TmSe3)2_gen_10555_relaxed__1_relaxed.cif,-2.0416775,NdEr3(TmSe3)2_gen_10555_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr2(Ho2Hg)3_gen_9653_relaxed__1_relaxed.cif,-0.0012335554,-1.5726650737081231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2(Ho2Hg)3_gen_9653_relaxed__1_relaxed.cif,-0.36971807,Pr2(Ho2Hg)3_gen_9653_relaxed__1,4.571428571428571,1.6781914463529612
CrystalLLM-with-sg,formula_Nd2ErRh2_gen_10033_relaxed__1_relaxed.cif,-0.0002782382,-0.5364202198898862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2ErRh2_gen_10033_relaxed__1_relaxed.cif,-0.6172737,Nd2ErRh2_gen_10033_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_NaMnFeCN_gen_11773_relaxed__1_relaxed.cif,-0.0017576292,-3.491976890415552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMnFeCN_gen_11773_relaxed__1_relaxed.cif,-0.07310228,NaMnFeCN_gen_11773_relaxed__1,2.8,1.1661903789690602
CrystalLLM-with-sg,formula_Nb2GaRe_gen_625_relaxed__1_relaxed.cif,0.0016649291,-6.091556497392594e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2GaRe_gen_625_relaxed__1_relaxed.cif,-0.3371288,Nb2GaRe_gen_625_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_NdSm(InPd)2_gen_9609_relaxed__1_relaxed.cif,0.00038846955,-1.1879590073923971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm(InPd)2_gen_9609_relaxed__1_relaxed.cif,-0.7069818,NdSm(InPd)2_gen_9609_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_NdDy2Hg_gen_3295_relaxed__1_relaxed.cif,-0.0017512366,-0.9040594532203666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy2Hg_gen_3295_relaxed__1_relaxed.cif,-0.16554609,NdDy2Hg_gen_3295_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2Y_gen_1085_relaxed__1_relaxed.cif,-0.00027153268,-1.286504222950674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Y_gen_1085_relaxed__1_relaxed.cif,0.54954183,Nd2Y_gen_1085_relaxed__1,2.8,1.8330302779823362
CrystalLLM-with-sg,formula_Nd5In7Ir6_gen_4180_relaxed__1_relaxed.cif,0.0015309304,-0.008407377401757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5In7Ir6_gen_4180_relaxed__1_relaxed.cif,-0.47669432,Nd5In7Ir6_gen_4180_relaxed__1,4.055555555555555,1.352866184653991
CrystalLLM-with-sg,formula_NaLuO2_gen_8146_relaxed__1_relaxed.cif,1.0013634,-6.562627880843085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLuO2_gen_8146_relaxed__1_relaxed.cif,-1.4628886,NaLuO2_gen_8146_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_NdIn5_gen_692_relaxed__1_relaxed.cif,0.0005727671,-4.1004769397593584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdIn5_gen_692_relaxed__1_relaxed.cif,-0.31601423,NdIn5_gen_692_relaxed__1,9.333333333333334,0.7453559924999299
CrystalLLM-with-sg,formula_Nd2GaCu2_gen_1372_relaxed__1_relaxed.cif,0.0003651157,-1.084170921633982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2GaCu2_gen_1372_relaxed__1_relaxed.cif,-0.3848917,Nd2GaCu2_gen_1372_relaxed__1,3.5,2.5
CrystalLLM-with-sg,formula_Nd3(AsRh)4_gen_2139_relaxed__1_relaxed.cif,-0.00071731955,-0.7464477640866435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3(AsRh)4_gen_2139_relaxed__1_relaxed.cif,-0.9446405,Nd3(AsRh)4_gen_2139_relaxed__1,5.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_Nd8Si3BiI4_gen_6175_relaxed__1_relaxed.cif,-6.160885e-05,-0.6724456149670438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd8Si3BiI4_gen_6175_relaxed__1_relaxed.cif,-1.1358469,Nd8Si3BiI4_gen_6175_relaxed__1,4.222222222222222,1.314684396244359
CrystalLLM-with-sg,formula_NaSr2YTe4_gen_6752_relaxed__1_relaxed.cif,1.0002006,-6.590974275172603e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr2YTe4_gen_6752_relaxed__1_relaxed.cif,-1.6822096,NaSr2YTe4_gen_6752_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NdMg_gen_8959_relaxed__1_relaxed.cif,-2.1845102e-05,-0.0505174995305492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdMg_gen_8959_relaxed__1_relaxed.cif,-0.08575744,NdMg_gen_8959_relaxed__1,7.0,2.0
CrystalLLM-with-sg,formula_NdNiC2_gen_3367_relaxed__1_relaxed.cif,-0.00040520728,-0.2825507356473516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdNiC2_gen_3367_relaxed__1_relaxed.cif,-0.1834999,NdNiC2_gen_3367_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Nd2Sn_gen_32_relaxed__1_relaxed.cif,0.00070422515,-6.75194830824282e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sn_gen_32_relaxed__1_relaxed.cif,-0.8007331,Nd2Sn_gen_32_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_Nd2EuTm_gen_4546_relaxed__1_relaxed.cif,-0.00034651533,-6.400407770844788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2EuTm_gen_4546_relaxed__1_relaxed.cif,0.006464079,Nd2EuTm_gen_4546_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr(NiPb)2_gen_1095_relaxed__1_relaxed.cif,-0.0010501966,-1.9462335818760093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr(NiPb)2_gen_1095_relaxed__1_relaxed.cif,-0.22081883,Pr(NiPb)2_gen_1095_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_NdTl5Pd_gen_9389_relaxed__1_relaxed.cif,-4.6789646e-06,-3.194934528119415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdTl5Pd_gen_9389_relaxed__1_relaxed.cif,-0.26186615,NdTl5Pd_gen_9389_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-with-sg,formula_NdYSe2_gen_6297_relaxed__1_relaxed.cif,-0.00034056604,-1.5951135895957957e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdYSe2_gen_6297_relaxed__1_relaxed.cif,-1.650418,NdYSe2_gen_6297_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nd(ZnPt2)3_gen_11244_relaxed__1_relaxed.cif,-0.00094878674,-0.6652683496002366,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(ZnPt2)3_gen_11244_relaxed__1_relaxed.cif,-0.53164566,Nd(ZnPt2)3_gen_11244_relaxed__1,5.333333333333333,1.1055415967851332
CrystalLLM-with-sg,formula_NaCeBr5_gen_1019_relaxed__1_relaxed.cif,0.99778056,-0.0299648529312739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCeBr5_gen_1019_relaxed__1_relaxed.cif,-1.8177148,NaCeBr5_gen_1019_relaxed__1,4.3,1.1874342087037917
CrystalLLM-with-sg,formula_NdSmDy3Er7_gen_4870_relaxed__1_relaxed.cif,-0.00069830194,-0.169686858836404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSmDy3Er7_gen_4870_relaxed__1_relaxed.cif,0.05039917,NdSmDy3Er7_gen_4870_relaxed__1,8.428571428571429,1.761261143705422
CrystalLLM-with-sg,formula_NaSi2Pt3_gen_3459_relaxed__1_relaxed.cif,-0.0015434399,6.76593111292198e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSi2Pt3_gen_3459_relaxed__1_relaxed.cif,-0.5989638,NaSi2Pt3_gen_3459_relaxed__1,4.666666666666667,1.8856180831641267
CrystalLLM-with-sg,formula_NiAsO4_gen_1697_relaxed__1_relaxed.cif,0.00019507483,-7.433451503338209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiAsO4_gen_1697_relaxed__1_relaxed.cif,-0.75181746,NiAsO4_gen_1697_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_Pr2SiPd2_gen_9106_relaxed__1_relaxed.cif,0.000942003,-4.444930922089322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SiPd2_gen_9106_relaxed__1_relaxed.cif,-0.4872744,Pr2SiPd2_gen_9106_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Nd2Co2Si_gen_10839_relaxed__1_relaxed.cif,-0.0018149838,-2.078914434413557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Co2Si_gen_10839_relaxed__1_relaxed.cif,-0.05761209,Nd2Co2Si_gen_10839_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_Nd2Hg3_gen_6629_relaxed__1_relaxed.cif,-0.0016802326,-7.603242040633784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Hg3_gen_6629_relaxed__1_relaxed.cif,-0.43974906,Nd2Hg3_gen_6629_relaxed__1,8.4,1.3564659966250536
CrystalLLM-with-sg,formula_NdCdIn3_gen_10670_relaxed__1_relaxed.cif,-0.00037679076,-0.2276724780750714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdCdIn3_gen_10670_relaxed__1_relaxed.cif,-0.27688143,NdCdIn3_gen_10670_relaxed__1,7.0,4.08248290463863
CrystalLLM-with-sg,formula_NdCoSn3_gen_6121_relaxed__1_relaxed.cif,0.0008612573,-9.324885333899193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdCoSn3_gen_6121_relaxed__1_relaxed.cif,-0.39170277,NdCoSn3_gen_6121_relaxed__1,3.2,2.0880613017821097
CrystalLLM-with-sg,formula_Nd5Dy6Ho_gen_7960_relaxed__1_relaxed.cif,-0.00024178997,-0.2419067507588581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Dy6Ho_gen_7960_relaxed__1_relaxed.cif,0.13195166,Nd5Dy6Ho_gen_7960_relaxed__1,7.555555555555555,0.49690399499995325
CrystalLLM-with-sg,formula_Nd4Y3Tl4_gen_7895_relaxed__1_relaxed.cif,-6.895885e-05,-0.4217930949296026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Y3Tl4_gen_7895_relaxed__1_relaxed.cif,-0.23700681,Nd4Y3Tl4_gen_7895_relaxed__1,8.0,1.0
CrystalLLM-with-sg,formula_NaCrRhSe3_gen_4200_relaxed__1_relaxed.cif,-0.00021000952,-0.4465045447358421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCrRhSe3_gen_4200_relaxed__1_relaxed.cif,-0.84849215,NaCrRhSe3_gen_4200_relaxed__1,4.166666666666667,1.4624940645653537
CrystalLLM-with-sg,formula_Nd3Ga3Si2Ni_gen_8717_relaxed__1_relaxed.cif,-8.817762e-06,-7.708794773292129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Ga3Si2Ni_gen_8717_relaxed__1_relaxed.cif,-0.6829097,Nd3Ga3Si2Ni_gen_8717_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_NiSn7Rh2_gen_4420_relaxed__1_relaxed.cif,0.0006323755,-9.90596756795587e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiSn7Rh2_gen_4420_relaxed__1_relaxed.cif,-0.36488557,NiSn7Rh2_gen_4420_relaxed__1,5.6,2.0099751242241783
CrystalLLM-with-sg,formula_NiRh4_gen_11588_relaxed__1_relaxed.cif,-0.000835415,-1.515993436377836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiRh4_gen_11588_relaxed__1_relaxed.cif,0.0067940652,NiRh4_gen_11588_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NdMgPb_gen_9485_relaxed__1_relaxed.cif,0.00027700514,-1.7387969296330278e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdMgPb_gen_9485_relaxed__1_relaxed.cif,-0.43866965,NdMgPb_gen_9485_relaxed__1,6.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_NdZrP2_gen_2525_relaxed__1_relaxed.cif,-0.0002516359,-2.6027240391252016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdZrP2_gen_2525_relaxed__1_relaxed.cif,-1.150126,NdZrP2_gen_2525_relaxed__1,3.5,2.598076211353316
CrystalLLM-with-sg,formula_Pr2IrCl_gen_2765_relaxed__1_relaxed.cif,0.00019651279,-3.982360109849105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2IrCl_gen_2765_relaxed__1_relaxed.cif,-1.1878287,Pr2IrCl_gen_2765_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-with-sg,formula_NbVIrPt_gen_6694_relaxed__1_relaxed.cif,-3.4220517e-05,-4.982055654842616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbVIrPt_gen_6694_relaxed__1_relaxed.cif,-0.5872185,NbVIrPt_gen_6694_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NbFeSb_gen_10777_relaxed__1_relaxed.cif,0.0020249486,-3.8662146551873615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbFeSb_gen_10777_relaxed__1_relaxed.cif,0.028833583,NbFeSb_gen_10777_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd6C2SeI3_gen_3303_relaxed__1_relaxed.cif,0.00020645559,-1.4601688627367118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6C2SeI3_gen_3303_relaxed__1_relaxed.cif,-1.774463,Nd6C2SeI3_gen_3303_relaxed__1,5.666666666666667,0.4714045207910316
CrystalLLM-with-sg,formula_Pr2DyCuTe5_gen_11053_relaxed__1_relaxed.cif,0.0024902225,-1.7886020530187738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2DyCuTe5_gen_11053_relaxed__1_relaxed.cif,-0.92223966,Pr2DyCuTe5_gen_11053_relaxed__1,4.428571428571429,1.8405855323893037
CrystalLLM-with-sg,formula_NaTiCuSe3_gen_11803_relaxed__1_relaxed.cif,-9.999424e-05,-1.5035485999078306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTiCuSe3_gen_11803_relaxed__1_relaxed.cif,-0.8312777,NaTiCuSe3_gen_11803_relaxed__1,3.8333333333333335,1.2133516482134197
CrystalLLM-with-sg,formula_Pb4W2O11F_gen_886_relaxed__1_relaxed.cif,0.9994528,-0.666950468994457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pb4W2O11F_gen_886_relaxed__1_relaxed.cif,-1.7155625,Pb4W2O11F_gen_886_relaxed__1,1.7777777777777777,0.9162456945817024
CrystalLLM-with-sg,formula_NaAg2Se5_gen_7585_relaxed__1_relaxed.cif,1.0023212,-0.0221155531727133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAg2Se5_gen_7585_relaxed__1_relaxed.cif,-0.49761122,NaAg2Se5_gen_7585_relaxed__1,3.0,1.1952286093343936
CrystalLLM-with-sg,formula_Nd3SmPt2_gen_2084_relaxed__1_relaxed.cif,-0.00038124248,-6.669074879333234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3SmPt2_gen_2084_relaxed__1_relaxed.cif,-0.99768806,Nd3SmPt2_gen_2084_relaxed__1,6.0,2.0701966780270626
CrystalLLM-with-sg,formula_Pd5Au8_gen_8025_relaxed__1_relaxed.cif,0.00053600594,-0.0063824372027144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd5Au8_gen_8025_relaxed__1_relaxed.cif,-0.032330543,Pd5Au8_gen_8025_relaxed__1,10.833333333333334,1.4624940645653537
CrystalLLM-with-sg,formula_NaTl4GeCl8_gen_3981_relaxed__1_relaxed.cif,1.0004698,-0.5559949756509768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl4GeCl8_gen_3981_relaxed__1_relaxed.cif,-1.3765122,NaTl4GeCl8_gen_3981_relaxed__1,2.5,1.4015297764534702
CrystalLLM-with-sg,formula_Pr2Sm2Y5Ho3_gen_6854_relaxed__1_relaxed.cif,-0.00062185526,-0.0376882944195134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Sm2Y5Ho3_gen_6854_relaxed__1_relaxed.cif,-0.35798985,Pr2Sm2Y5Ho3_gen_6854_relaxed__1,4.75,2.0463381929681126
CrystalLLM-with-sg,formula_Pr2SmHoS6_gen_9780_relaxed__1_relaxed.cif,1.0004259,-2.652984570180559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SmHoS6_gen_9780_relaxed__1_relaxed.cif,-2.0069685,Pr2SmHoS6_gen_9780_relaxed__1,4.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_NaLi2Pb3_gen_6843_relaxed__1_relaxed.cif,0.9221909,-2.51075886970988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi2Pb3_gen_6843_relaxed__1_relaxed.cif,-0.16520801,NaLi2Pb3_gen_6843_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaLi3(SnS2)4_gen_7937_relaxed__1_relaxed.cif,1.0007696,-0.4756595187724601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi3(SnS2)4_gen_7937_relaxed__1_relaxed.cif,-0.97125995,NaLi3(SnS2)4_gen_7937_relaxed__1,3.1875,1.0734727523323542
CrystalLLM-with-sg,formula_NdY2Sc_gen_2868_relaxed__1_relaxed.cif,-0.00095479935,-0.8428037529427816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdY2Sc_gen_2868_relaxed__1_relaxed.cif,-0.0022255033,NdY2Sc_gen_2868_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NiMo2Ru_gen_8436_relaxed__1_relaxed.cif,-0.0010668859,-1.0200060905571133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiMo2Ru_gen_8436_relaxed__1_relaxed.cif,-0.05236323,NiMo2Ru_gen_8436_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NbCo3_gen_4425_relaxed__1_relaxed.cif,-0.0012258291,-4.117509645147475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbCo3_gen_4425_relaxed__1_relaxed.cif,1.0753328,NbCo3_gen_4425_relaxed__1,4.285714285714286,0.6998542122237652
CrystalLLM-with-sg,formula_NaSe_gen_9990_relaxed__1_relaxed.cif,0.999573,-0.0477766761269984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSe_gen_9990_relaxed__1_relaxed.cif,-0.8890135,NaSe_gen_9990_relaxed__1,3.5,2.327373340628157
CrystalLLM-with-sg,formula_NaCuO2_gen_5766_relaxed__1_relaxed.cif,0.9989332,-3.268003345985804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCuO2_gen_5766_relaxed__1_relaxed.cif,-0.98779476,NaCuO2_gen_5766_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Pr2Al4ZnAg3_gen_3457_relaxed__1_relaxed.cif,-0.0006891601,-0.8117200110661698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Al4ZnAg3_gen_3457_relaxed__1_relaxed.cif,-0.40357417,Pr2Al4ZnAg3_gen_3457_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_NiTe_gen_9309_relaxed__1_relaxed.cif,-0.0010946356,-1.0064927363745276e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiTe_gen_9309_relaxed__1_relaxed.cif,-0.37441182,NiTe_gen_9309_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_Nd3Cd3Ag2_gen_218_relaxed__1_relaxed.cif,-0.00032902882,-7.968073928369026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Cd3Ag2_gen_218_relaxed__1_relaxed.cif,-0.3349275,Nd3Cd3Ag2_gen_218_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NdCdInAg_gen_965_relaxed__1_relaxed.cif,-0.0005491823,-0.9022833738470044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdCdInAg_gen_965_relaxed__1_relaxed.cif,-0.23580658,NdCdInAg_gen_965_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NdAgSnHg_gen_3561_relaxed__1_relaxed.cif,0.00068251044,-1.799859887039703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdAgSnHg_gen_3561_relaxed__1_relaxed.cif,-0.19960096,NdAgSnHg_gen_3561_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr2TmGe_gen_11801_relaxed__1_relaxed.cif,-0.000107355416,-0.7914557137065553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2TmGe_gen_11801_relaxed__1_relaxed.cif,-0.18877895,Pr2TmGe_gen_11801_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Nd4Tl5Rh2_gen_9529_relaxed__1_relaxed.cif,0.00023124367,-0.528766824863998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Tl5Rh2_gen_9529_relaxed__1_relaxed.cif,-0.51488477,Nd4Tl5Rh2_gen_9529_relaxed__1,3.6,1.854723699099141
CrystalLLM-with-sg,formula_NdDyYEr_gen_907_relaxed__1_relaxed.cif,-0.0003509894,-1.944695571730106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDyYEr_gen_907_relaxed__1_relaxed.cif,1.3453418,NdDyYEr_gen_907_relaxed__1,5.5,4.9749371855331
CrystalLLM-with-sg,formula_NaAlBr4_gen_5924_relaxed__1_relaxed.cif,0.9979241,-3.802585005546649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAlBr4_gen_5924_relaxed__1_relaxed.cif,-1.0032091,NaAlBr4_gen_5924_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_NiAs2_gen_9895_relaxed__1_relaxed.cif,-0.0009678267,1.630254696215264e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiAs2_gen_9895_relaxed__1_relaxed.cif,-0.17573412,NiAs2_gen_9895_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Pd3(PtAu2)2_gen_6727_relaxed__1_relaxed.cif,0.00075765327,-1.1765784543057554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd3(PtAu2)2_gen_6727_relaxed__1_relaxed.cif,-0.013104886,Pd3(PtAu2)2_gen_6727_relaxed__1,8.333333333333334,0.9428090415820632
CrystalLLM-with-sg,formula_NiRh_gen_9319_relaxed__1_relaxed.cif,-0.0012329258,-8.489666918304355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiRh_gen_9319_relaxed__1_relaxed.cif,-0.00030432642,NiRh_gen_9319_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaLi2Ce3ZrSe8_gen_8748_relaxed__1_relaxed.cif,0.99976623,-6.960524047931194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi2Ce3ZrSe8_gen_8748_relaxed__1_relaxed.cif,-1.1234998,NaLi2Ce3ZrSe8_gen_8748_relaxed__1,2.25,1.0897247358851685
CrystalLLM-with-sg,formula_Pr2ScCu7_gen_935_relaxed__1_relaxed.cif,-0.00023763627,-0.0651512460235644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2ScCu7_gen_935_relaxed__1_relaxed.cif,-0.19499528,Pr2ScCu7_gen_935_relaxed__1,5.375,1.8666480653835098
CrystalLLM-with-sg,formula_NaPrAs2Pd5_gen_7030_relaxed__1_relaxed.cif,0.0006387159,-2.4094640179986606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPrAs2Pd5_gen_7030_relaxed__1_relaxed.cif,-0.6159482,NaPrAs2Pd5_gen_7030_relaxed__1,3.5555555555555554,2.006163342807532
CrystalLLM-with-sg,formula_Ni3As_gen_353_relaxed__1_relaxed.cif,-0.0003889948,-1.89453893111994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni3As_gen_353_relaxed__1_relaxed.cif,-0.23248053,Ni3As_gen_353_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2Tl4SnTe_gen_8475_relaxed__1_relaxed.cif,0.0012509599,-1.8222489805765727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Tl4SnTe_gen_8475_relaxed__1_relaxed.cif,-0.07479808,Nd2Tl4SnTe_gen_8475_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaTmCu2F8_gen_4935_relaxed__1_relaxed.cif,0.99947906,-3.5856536602173485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTmCu2F8_gen_4935_relaxed__1_relaxed.cif,-3.118053,NaTmCu2F8_gen_4935_relaxed__1,2.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_NaInGaSe3_gen_3499_relaxed__1_relaxed.cif,0.9996251,-0.239440839740407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaInGaSe3_gen_3499_relaxed__1_relaxed.cif,-0.9086642,NaInGaSe3_gen_3499_relaxed__1,3.1666666666666665,1.3437096247164249
CrystalLLM-with-sg,formula_Pr2ScIn_gen_7399_relaxed__1_relaxed.cif,-0.00034251064,-1.2275003841376917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2ScIn_gen_7399_relaxed__1_relaxed.cif,-0.22550467,Pr2ScIn_gen_7399_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_NaSn2SbSe4_gen_7262_relaxed__1_relaxed.cif,0.9977919,-0.8456521178545977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSn2SbSe4_gen_7262_relaxed__1_relaxed.cif,-0.6653613,NaSn2SbSe4_gen_7262_relaxed__1,2.25,1.5206906325745548
CrystalLLM-with-sg,formula_Os3Rh_gen_9752_relaxed__1_relaxed.cif,-0.000949122,-4.045329234742259e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Os3Rh_gen_9752_relaxed__1_relaxed.cif,-0.012101755,Os3Rh_gen_9752_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nb4Sn_gen_11630_relaxed__1_relaxed.cif,0.0007342696,-1.5729245031853207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb4Sn_gen_11630_relaxed__1_relaxed.cif,-0.21816619,Nb4Sn_gen_11630_relaxed__1,7.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_NdTlHg2_gen_8500_relaxed__1_relaxed.cif,-0.001370728,3.6360570487376206e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdTlHg2_gen_8500_relaxed__1_relaxed.cif,-0.34553835,NdTlHg2_gen_8500_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nd3Sm2ErP6_gen_4228_relaxed__1_relaxed.cif,-0.00092916563,-3.1709438515719874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Sm2ErP6_gen_4228_relaxed__1_relaxed.cif,-1.2554381,Nd3Sm2ErP6_gen_4228_relaxed__1,2.5714285714285716,1.1780301787479028
CrystalLLM-with-sg,formula_NdSmZnAu_gen_1474_relaxed__1_relaxed.cif,-0.00085020065,-1.2656122132875296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSmZnAu_gen_1474_relaxed__1_relaxed.cif,-0.50259745,NdSmZnAu_gen_1474_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd2GePd3_gen_1498_relaxed__1_relaxed.cif,0.00054238364,-0.6517634406735106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2GePd3_gen_1498_relaxed__1_relaxed.cif,-0.8172504,Nd2GePd3_gen_1498_relaxed__1,4.928571428571429,1.7510929531616088
CrystalLLM-with-sg,formula_NaIn2Cu_gen_7984_relaxed__1_relaxed.cif,0.00042304024,-2.4610616527609377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaIn2Cu_gen_7984_relaxed__1_relaxed.cif,0.6315088,NaIn2Cu_gen_7984_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_O2_gen_4685_relaxed__1_relaxed.cif,1.0024797,-1.892091167706643e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_O2_gen_4685_relaxed__1_relaxed.cif,0.8068528,O2_gen_4685_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaF3_gen_7511_relaxed__1_relaxed.cif,1.0030005,-3.121955003740029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaF3_gen_7511_relaxed__1_relaxed.cif,-1.834022,NaF3_gen_7511_relaxed__1,2.25,1.920286436967152
CrystalLLM-with-sg,formula_NdTmZnCd_gen_1072_relaxed__1_relaxed.cif,-0.0002435036,-0.7420415726952365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdTmZnCd_gen_1072_relaxed__1_relaxed.cif,-0.30631715,NdTmZnCd_gen_1072_relaxed__1,7.75,1.6393596310755
CrystalLLM-with-sg,formula_NdAlSi_gen_3163_relaxed__1_relaxed.cif,0.0005489364,-2.5655127949329817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdAlSi_gen_3163_relaxed__1_relaxed.cif,-0.59958756,NdAlSi_gen_3163_relaxed__1,5.0,3.559026084010437
CrystalLLM-with-sg,formula_NaMgSb_gen_11641_relaxed__1_relaxed.cif,1.0006534,6.118790856529514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMgSb_gen_11641_relaxed__1_relaxed.cif,-0.48508036,NaMgSb_gen_11641_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Pb3(SI)2_gen_2966_relaxed__1_relaxed.cif,0.9988997,-5.097260099962655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pb3(SI)2_gen_2966_relaxed__1_relaxed.cif,-0.4674895,Pb3(SI)2_gen_2966_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_NaTl6Pb_gen_10629_relaxed__1_relaxed.cif,0.00015999004,-5.833832245847528e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl6Pb_gen_10629_relaxed__1_relaxed.cif,-0.017017052,NaTl6Pb_gen_10629_relaxed__1,7.111111111111111,0.7370277311900888
CrystalLLM-with-sg,formula_Pr2Sm(TlTe2)3_gen_3213_relaxed__1_relaxed.cif,1.6875565e-05,-0.7892689557358354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Sm(TlTe2)3_gen_3213_relaxed__1_relaxed.cif,-0.9074124,Pr2Sm(TlTe2)3_gen_3213_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Nd5Al5Cu2_gen_3536_relaxed__1_relaxed.cif,0.0010562241,-1.3821516080374214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Al5Cu2_gen_3536_relaxed__1_relaxed.cif,-0.36916283,Nd5Al5Cu2_gen_3536_relaxed__1,3.8333333333333335,1.863389981249825
CrystalLLM-with-sg,formula_NdGaTe3_gen_8835_relaxed__1_relaxed.cif,0.99975646,-0.4134876956318494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdGaTe3_gen_8835_relaxed__1_relaxed.cif,-1.0217626,NdGaTe3_gen_8835_relaxed__1,2.0,0.6324555320336759
CrystalLLM-with-sg,formula_Pr3(CuNi2)2_gen_9383_relaxed__1_relaxed.cif,-0.0009749904,-0.911684975037988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr3(CuNi2)2_gen_9383_relaxed__1_relaxed.cif,-0.19272219,Pr3(CuNi2)2_gen_9383_relaxed__1,7.333333333333333,0.4714045207910316
CrystalLLM-with-sg,formula_Nd2Er4Pb3_gen_6565_relaxed__1_relaxed.cif,-0.00040004775,-1.953590271003312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Er4Pb3_gen_6565_relaxed__1_relaxed.cif,-0.4212755,Nd2Er4Pb3_gen_6565_relaxed__1,7.0,4.163331998932265
CrystalLLM-with-sg,formula_Nd4PdRuBr2_gen_4588_relaxed__1_relaxed.cif,0.0009669028,-0.1450190648183775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4PdRuBr2_gen_4588_relaxed__1_relaxed.cif,-1.1288396,Nd4PdRuBr2_gen_4588_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_Nd2Er6Sc_gen_9788_relaxed__1_relaxed.cif,0.00043885037,-0.0373425324529589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Er6Sc_gen_9788_relaxed__1_relaxed.cif,-0.41824716,Nd2Er6Sc_gen_9788_relaxed__1,5.125,2.0879116360612584
CrystalLLM-with-sg,formula_Pr(MgGe)2_gen_9039_relaxed__1_relaxed.cif,-0.0014009476,-3.0638464501566043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr(MgGe)2_gen_9039_relaxed__1_relaxed.cif,-0.12603469,Pr(MgGe)2_gen_9039_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_NdDy2Er_gen_11213_relaxed__1_relaxed.cif,-0.00080785155,-2.5027221319224737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy2Er_gen_11213_relaxed__1_relaxed.cif,1.9191868,NdDy2Er_gen_11213_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Na9Sb_gen_6051_relaxed__1_relaxed.cif,-0.0020030327,-0.7414002370400817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Na9Sb_gen_6051_relaxed__1_relaxed.cif,-0.42575777,Na9Sb_gen_6051_relaxed__1,7.555555555555555,2.006163342807532
CrystalLLM-with-sg,formula_Nd3(DyGa3)2_gen_6656_relaxed__1_relaxed.cif,-0.0006792955,-1.1599396026781081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3(DyGa3)2_gen_6656_relaxed__1_relaxed.cif,-0.6175004,Nd3(DyGa3)2_gen_6656_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NaYTl2_gen_1013_relaxed__1_relaxed.cif,-0.0012772083,-1.2109883614128747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaYTl2_gen_1013_relaxed__1_relaxed.cif,0.027301207,NaYTl2_gen_1013_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_NaTe2Pb_gen_8418_relaxed__1_relaxed.cif,0.9975517,-0.5011341418667481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTe2Pb_gen_8418_relaxed__1_relaxed.cif,-0.801419,NaTe2Pb_gen_8418_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr2NdErSe5_gen_9096_relaxed__1_relaxed.cif,0.9996147,-0.552077953629178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2NdErSe5_gen_9096_relaxed__1_relaxed.cif,-2.022884,Pr2NdErSe5_gen_9096_relaxed__1,3.2,1.2489995996796797
CrystalLLM-with-sg,formula_NiRu_gen_9807_relaxed__1_relaxed.cif,-0.0013608485,-3.300929449002654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiRu_gen_9807_relaxed__1_relaxed.cif,0.13278326,NiRu_gen_9807_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_NdSm12In7_gen_10915_relaxed__1_relaxed.cif,0.000496123,-0.0392187558737847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm12In7_gen_10915_relaxed__1_relaxed.cif,-0.44704568,NdSm12In7_gen_10915_relaxed__1,10.333333333333334,0.9428090415820634
CrystalLLM-with-sg,formula_PSCl5_gen_329_relaxed__1_relaxed.cif,1.001159,-0.2629675096033854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PSCl5_gen_329_relaxed__1_relaxed.cif,-0.77817,PSCl5_gen_329_relaxed__1,1.5384615384615385,0.7457969011409736
CrystalLLM-with-sg,formula_NiMoAs2_gen_6324_relaxed__1_relaxed.cif,1.0214746e-05,-1.2786964931624347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiMoAs2_gen_6324_relaxed__1_relaxed.cif,-0.2881254,NiMoAs2_gen_6324_relaxed__1,3.75,2.165063509461097
CrystalLLM-with-sg,formula_NaAs2_gen_7787_relaxed__1_relaxed.cif,-0.0024742521,-2.517690301711535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAs2_gen_7787_relaxed__1_relaxed.cif,-0.22027978,NaAs2_gen_7787_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd3S5I2_gen_2022_relaxed__1_relaxed.cif,1.0005579,-0.1198427544463912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3S5I2_gen_2022_relaxed__1_relaxed.cif,-2.0655982,Nd3S5I2_gen_2022_relaxed__1,3.0,1.247219128924647
CrystalLLM-with-sg,formula_NaCa2Ga3Pt4_gen_11776_relaxed__1_relaxed.cif,-0.00034211576,-1.3722421391381108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCa2Ga3Pt4_gen_11776_relaxed__1_relaxed.cif,-0.7121531,NaCa2Ga3Pt4_gen_11776_relaxed__1,5.636363636363637,2.4223477444498593
CrystalLLM-with-sg,formula_Nd2Ho7_gen_622_relaxed__1_relaxed.cif,-0.0007609725,-1.722191207647973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ho7_gen_622_relaxed__1_relaxed.cif,0.6915865,Nd2Ho7_gen_622_relaxed__1,5.6,2.9393876913398134
CrystalLLM-with-sg,formula_Nd12Al2Hg5_gen_8782_relaxed__1_relaxed.cif,-0.00060478225,-0.9134431604167064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd12Al2Hg5_gen_8782_relaxed__1_relaxed.cif,-0.40214247,Nd12Al2Hg5_gen_8782_relaxed__1,4.909090909090909,1.8807418968706546
CrystalLLM-with-sg,formula_NdY5Ag2_gen_11045_relaxed__1_relaxed.cif,0.0010771304,-1.314968724551357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdY5Ag2_gen_11045_relaxed__1_relaxed.cif,-0.023597851,NdY5Ag2_gen_11045_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd13Mg3Ga2_gen_7069_relaxed__1_relaxed.cif,-0.00020618737,-0.0499190375981703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd13Mg3Ga2_gen_7069_relaxed__1_relaxed.cif,-0.508,Nd13Mg3Ga2_gen_7069_relaxed__1,3.7857142857142856,1.8965597210502505
CrystalLLM-with-sg,formula_NdDyCu2_gen_5022_relaxed__1_relaxed.cif,0.0020454153,-1.3035145501209546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDyCu2_gen_5022_relaxed__1_relaxed.cif,-0.19469027,NdDyCu2_gen_5022_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Nd4Cd2Ge3Ir_gen_3121_relaxed__1_relaxed.cif,0.00042190403,-1.947470560991211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Cd2Ge3Ir_gen_3121_relaxed__1_relaxed.cif,-0.5892814,Nd4Cd2Ge3Ir_gen_3121_relaxed__1,3.1666666666666665,1.3437096247164249
CrystalLLM-with-sg,formula_Nd2GaPt2_gen_7358_relaxed__1_relaxed.cif,-9.7081065e-05,-1.037426765685474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2GaPt2_gen_7358_relaxed__1_relaxed.cif,-1.027618,Nd2GaPt2_gen_7358_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_PHCl6_gen_9295_relaxed__1_relaxed.cif,1.0006711,-0.6291591447010988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PHCl6_gen_9295_relaxed__1_relaxed.cif,-0.93520546,PHCl6_gen_9295_relaxed__1,1.4444444444444444,0.6849348892187752
CrystalLLM-with-sg,formula_P2Pt13_gen_3008_relaxed__1_relaxed.cif,-0.0019544289,-1.9402315510439383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_P2Pt13_gen_3008_relaxed__1_relaxed.cif,-0.23029317,P2Pt13_gen_3008_relaxed__1,2.2857142857142856,2.3430313524081035
CrystalLLM-with-sg,formula_Nd2Zn3_gen_863_relaxed__1_relaxed.cif,-0.0009985529,-0.8588611514380005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Zn3_gen_863_relaxed__1_relaxed.cif,-0.35963428,Nd2Zn3_gen_863_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_Pr2ScPb_gen_4756_relaxed__1_relaxed.cif,-0.0011474863,-6.43146893661462e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2ScPb_gen_4756_relaxed__1_relaxed.cif,-0.34837162,Pr2ScPb_gen_4756_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_NdSm3Os2_gen_3412_relaxed__1_relaxed.cif,0.0001861155,1.4480915943286549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm3Os2_gen_3412_relaxed__1_relaxed.cif,-0.0908225,NdSm3Os2_gen_3412_relaxed__1,3.5,2.179449471770337
CrystalLLM-with-sg,formula_Pr2CuCl6_gen_6246_relaxed__1_relaxed.cif,1.0008307,-0.1226824920621336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2CuCl6_gen_6246_relaxed__1_relaxed.cif,-2.1679919,Pr2CuCl6_gen_6246_relaxed__1,4.285714285714286,2.050385727772475
CrystalLLM-with-sg,formula_NaEu2Pt_gen_3776_relaxed__1_relaxed.cif,-0.0019233152,-1.7608960093354804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaEu2Pt_gen_3776_relaxed__1_relaxed.cif,-0.34925008,NaEu2Pt_gen_3776_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr2Al_gen_11344_relaxed__1_relaxed.cif,-0.0008293912,-4.02303091590304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Al_gen_11344_relaxed__1_relaxed.cif,-0.3650085,Pr2Al_gen_11344_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nb3Au_gen_8678_relaxed__1_relaxed.cif,0.0008513294,-3.0190660615418525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb3Au_gen_8678_relaxed__1_relaxed.cif,-0.017622456,Nb3Au_gen_8678_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nb5Sn_gen_6949_relaxed__1_relaxed.cif,0.0013856106,-1.726548784465349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb5Sn_gen_6949_relaxed__1_relaxed.cif,-0.13134046,Nb5Sn_gen_6949_relaxed__1,6.0,2.23606797749979
CrystalLLM-with-sg,formula_Nd3YTl3_gen_10036_relaxed__1_relaxed.cif,0.0004974082,-0.0626620765812306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3YTl3_gen_10036_relaxed__1_relaxed.cif,-0.3804893,Nd3YTl3_gen_10036_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_Nd11Ir2Os3_gen_11606_relaxed__1_relaxed.cif,-0.0023028925,-0.0514085965931768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd11Ir2Os3_gen_11606_relaxed__1_relaxed.cif,-0.23675649,Nd11Ir2Os3_gen_11606_relaxed__1,2.5833333333333335,1.114924013354971
CrystalLLM-with-sg,formula_NaTbAu4_gen_1970_relaxed__1_relaxed.cif,-0.0011024959,1.1154166728256157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTbAu4_gen_1970_relaxed__1_relaxed.cif,-0.48610836,NaTbAu4_gen_1970_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_NdCrP2Ru_gen_8718_relaxed__1_relaxed.cif,0.0014145821,-2.338574275282109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdCrP2Ru_gen_8718_relaxed__1_relaxed.cif,-0.2120221,NdCrP2Ru_gen_8718_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_NaDy3(YSe4)2_gen_10111_relaxed__1_relaxed.cif,0.99882805,-2.6207096801795053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaDy3(YSe4)2_gen_10111_relaxed__1_relaxed.cif,-1.2521857,NaDy3(YSe4)2_gen_10111_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_NdMgSi3_gen_9693_relaxed__1_relaxed.cif,-0.0017101951,-0.0447164969545325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdMgSi3_gen_9693_relaxed__1_relaxed.cif,-0.45531133,NdMgSi3_gen_9693_relaxed__1,4.75,2.8613807855648994
CrystalLLM-with-sg,formula_NaPrHg_gen_9256_relaxed__1_relaxed.cif,-0.0021202117,-1.211605029579781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPrHg_gen_9256_relaxed__1_relaxed.cif,-0.40427506,NaPrHg_gen_9256_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nb2Fe3Ru_gen_1806_relaxed__1_relaxed.cif,-0.00018062815,-9.345309835882445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2Fe3Ru_gen_1806_relaxed__1_relaxed.cif,-0.18693139,Nb2Fe3Ru_gen_1806_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_Nd6Bi2As3Se_gen_8521_relaxed__1_relaxed.cif,-0.0019465163,-2.2594340218944304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6Bi2As3Se_gen_8521_relaxed__1_relaxed.cif,-1.0239567,Nd6Bi2As3Se_gen_8521_relaxed__1,2.6666666666666665,0.816496580927726
CrystalLLM-with-sg,formula_Pb3S4Br2O11_gen_1302_relaxed__1_relaxed.cif,0.99951804,-0.744963944202021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pb3S4Br2O11_gen_1302_relaxed__1_relaxed.cif,-1.3813717,Pb3S4Br2O11_gen_1302_relaxed__1,1.6111111111111112,0.8258927081843614
CrystalLLM-with-sg,formula_Nd4Pb2O_gen_607_relaxed__1_relaxed.cif,0.9999386,-1.77178982592352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Pb2O_gen_607_relaxed__1_relaxed.cif,-2.8205037,Nd4Pb2O_gen_607_relaxed__1,3.75,2.0463381929681126
CrystalLLM-with-sg,formula_Pr(Tm2Sc)2_gen_840_relaxed__1_relaxed.cif,-0.00080749765,-2.7001167195941296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr(Tm2Sc)2_gen_840_relaxed__1_relaxed.cif,0.48874632,Pr(Tm2Sc)2_gen_840_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_NaGa(SnSe2)2_gen_6852_relaxed__1_relaxed.cif,0.9991114,-0.7312873208344337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaGa(SnSe2)2_gen_6852_relaxed__1_relaxed.cif,-0.8868525,NaGa(SnSe2)2_gen_6852_relaxed__1,2.8333333333333335,1.5723301886761007
CrystalLLM-with-sg,formula_Pr2Ge2Pd_gen_10783_relaxed__1_relaxed.cif,0.00077963993,-0.9235668411568964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Ge2Pd_gen_10783_relaxed__1_relaxed.cif,-0.53160113,Pr2Ge2Pd_gen_10783_relaxed__1,3.142857142857143,2.099562636671296
CrystalLLM-with-sg,formula_Nd2SiP_gen_9053_relaxed__1_relaxed.cif,-0.0009756014,-3.666130345226673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2SiP_gen_9053_relaxed__1_relaxed.cif,0.16405603,Nd2SiP_gen_9053_relaxed__1,4.5,3.0
CrystalLLM-with-sg,formula_Nd5ErTl6_gen_2812_relaxed__1_relaxed.cif,-4.189089e-05,-1.1668283300433553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5ErTl6_gen_2812_relaxed__1_relaxed.cif,-0.09634295,Nd5ErTl6_gen_2812_relaxed__1,5.5,4.795831523312719
CrystalLLM-with-sg,formula_Nd2PdRh_gen_11231_relaxed__1_relaxed.cif,-0.00026918203,-2.359605853243426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2PdRh_gen_11231_relaxed__1_relaxed.cif,0.2510275,Nd2PdRh_gen_11231_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NdSnPt_gen_8166_relaxed__1_relaxed.cif,0.0005679317,-7.886611844359125e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSnPt_gen_8166_relaxed__1_relaxed.cif,-0.8861954,NdSnPt_gen_8166_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Pr2ZnHg6_gen_4389_relaxed__1_relaxed.cif,-0.0020766854,-1.5917596283935973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2ZnHg6_gen_4389_relaxed__1_relaxed.cif,-0.17461859,Pr2ZnHg6_gen_4389_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_Nd4(Mg3Pd)3_gen_2864_relaxed__1_relaxed.cif,-0.0012030825,-0.0592943067592597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4(Mg3Pd)3_gen_2864_relaxed__1_relaxed.cif,-0.72856843,Nd4(Mg3Pd)3_gen_2864_relaxed__1,5.8,1.973153144926499
CrystalLLM-with-sg,formula_Na9Ag5_gen_5261_relaxed__1_relaxed.cif,-0.0016951486,-1.607569137298703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Na9Ag5_gen_5261_relaxed__1_relaxed.cif,-0.08847788,Na9Ag5_gen_5261_relaxed__1,7.75,1.7853571071357126
CrystalLLM-with-sg,formula_Nd2AlC2_gen_8203_relaxed__1_relaxed.cif,0.0024655052,-1.9034358530369416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2AlC2_gen_8203_relaxed__1_relaxed.cif,-0.24227759,Nd2AlC2_gen_8203_relaxed__1,3.8,1.16619037896906
CrystalLLM-with-sg,formula_NaSm3Se5_gen_5590_relaxed__1_relaxed.cif,0.9996946,-0.0968122420608486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSm3Se5_gen_5590_relaxed__1_relaxed.cif,-1.966332,NaSm3Se5_gen_5590_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Nd3Sm(DyS3)2_gen_970_relaxed__1_relaxed.cif,0.9994608,-5.679389451195115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Sm(DyS3)2_gen_970_relaxed__1_relaxed.cif,-1.6954962,Nd3Sm(DyS3)2_gen_970_relaxed__1,5.5,1.5
CrystalLLM-with-sg,formula_Nd2YErAs4_gen_4484_relaxed__1_relaxed.cif,-0.0020077527,-0.6496209280322571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2YErAs4_gen_4484_relaxed__1_relaxed.cif,-1.4355528,Nd2YErAs4_gen_4484_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Pr2Sm(DySe2)3_gen_9473_relaxed__1_relaxed.cif,0.0029083937,-0.0877811940272082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Sm(DySe2)3_gen_9473_relaxed__1_relaxed.cif,-1.6017997,Pr2Sm(DySe2)3_gen_9473_relaxed__1,4.0,1.0
CrystalLLM-with-sg,formula_NaCaTlO3_gen_8472_relaxed__1_relaxed.cif,0.99881256,-0.7379117602568274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCaTlO3_gen_8472_relaxed__1_relaxed.cif,-1.5107135,NaCaTlO3_gen_8472_relaxed__1,3.6666666666666665,1.9720265943665387
CrystalLLM-with-sg,formula_NaGaSn2_gen_2248_relaxed__1_relaxed.cif,0.000785958,-1.1635976391715956e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaGaSn2_gen_2248_relaxed__1_relaxed.cif,-0.21539706,NaGaSn2_gen_2248_relaxed__1,7.0,0.816496580927726
CrystalLLM-with-sg,formula_Nd4Tm3O13_gen_7588_relaxed__1_relaxed.cif,0.99972093,-0.6368729187086546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Tm3O13_gen_7588_relaxed__1_relaxed.cif,-3.2684906,Nd4Tm3O13_gen_7588_relaxed__1,3.0,1.5718104959867516
CrystalLLM-with-sg,formula_NaSr8In3H2_gen_10010_relaxed__1_relaxed.cif,-0.0015572533,-0.0234669904632239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr8In3H2_gen_10010_relaxed__1_relaxed.cif,-0.35073212,NaSr8In3H2_gen_10010_relaxed__1,3.230769230769231,1.846153846153846
CrystalLLM-with-sg,formula_Nd5Ni2_gen_699_relaxed__1_relaxed.cif,-4.4606626e-05,-1.9077984241520047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Ni2_gen_699_relaxed__1_relaxed.cif,-0.15512788,Nd5Ni2_gen_699_relaxed__1,6.0,3.6742346141747673
CrystalLLM-with-sg,formula_NaCeCo_gen_2069_relaxed__1_relaxed.cif,-3.941357e-05,-2.551704925536818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCeCo_gen_2069_relaxed__1_relaxed.cif,0.3491259,NaCeCo_gen_2069_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_OsPt5_gen_9516_relaxed__1_relaxed.cif,-0.0011592247,-8.012298813613985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_OsPt5_gen_9516_relaxed__1_relaxed.cif,0.025453836,OsPt5_gen_9516_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaZn2F6_gen_7427_relaxed__1_relaxed.cif,0.9982631,-2.928584932070476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZn2F6_gen_7427_relaxed__1_relaxed.cif,-2.46593,NaZn2F6_gen_7427_relaxed__1,2.2857142857142856,1.0301575072754254
CrystalLLM-with-sg,formula_NbGaO4_gen_9912_relaxed__1_relaxed.cif,-0.0018099472,-1.0360471808301983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbGaO4_gen_9912_relaxed__1_relaxed.cif,-1.6628844,NbGaO4_gen_9912_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Nd3Y4Ho3Tm2_gen_10601_relaxed__1_relaxed.cif,-0.00043834373,-0.2930943693834388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Y4Ho3Tm2_gen_10601_relaxed__1_relaxed.cif,0.018848196,Nd3Y4Ho3Tm2_gen_10601_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaTl2Se3_gen_2544_relaxed__1_relaxed.cif,0.99882424,-0.0778634027483577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2Se3_gen_2544_relaxed__1_relaxed.cif,-0.7275679,NaTl2Se3_gen_2544_relaxed__1,2.8333333333333335,1.863389981249825
CrystalLLM-with-sg,formula_NdDy(HoSb2)2_gen_9586_relaxed__1_relaxed.cif,-0.0005194247,-6.435434920524629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy(HoSb2)2_gen_9586_relaxed__1_relaxed.cif,-1.2090997,NdDy(HoSb2)2_gen_9586_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_PS2_gen_2870_relaxed__1_relaxed.cif,0.002319552,-5.867683881859991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PS2_gen_2870_relaxed__1_relaxed.cif,0.032348096,PS2_gen_2870_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaTl2(CdIn)2_gen_2377_relaxed__1_relaxed.cif,-0.00084387884,-0.0633707514406938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2(CdIn)2_gen_2377_relaxed__1_relaxed.cif,-0.075239815,NaTl2(CdIn)2_gen_2377_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nb7BTeI11_gen_5032_relaxed__1_relaxed.cif,0.0035304949,-0.0579801682583036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb7BTeI11_gen_5032_relaxed__1_relaxed.cif,-0.3105306,Nb7BTeI11_gen_5032_relaxed__1,3.2,1.2220201853215573
CrystalLLM-with-sg,formula_NdErCdAu_gen_10901_relaxed__1_relaxed.cif,-0.0004473664,-0.6763170294748315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdErCdAu_gen_10901_relaxed__1_relaxed.cif,-0.5586088,NdErCdAu_gen_10901_relaxed__1,7.75,1.6393596310755
CrystalLLM-with-sg,formula_NbCl3_gen_2642_relaxed__1_relaxed.cif,0.0017457306,-5.3157906120979055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbCl3_gen_2642_relaxed__1_relaxed.cif,-0.98607695,NbCl3_gen_2642_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Nd7(AgPd2)3_gen_130_relaxed__1_relaxed.cif,-0.00012344867,-7.801306112004964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd7(AgPd2)3_gen_130_relaxed__1_relaxed.cif,-0.63874173,Nd7(AgPd2)3_gen_130_relaxed__1,6.0,2.9154759474226504
CrystalLLM-with-sg,formula_Pd2Rh3_gen_5516_relaxed__1_relaxed.cif,-0.0023443848,-4.39273904717195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd2Rh3_gen_5516_relaxed__1_relaxed.cif,0.89831734,Pd2Rh3_gen_5516_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_PdW_gen_4881_relaxed__1_relaxed.cif,0.0006139539,-0.9433886535698012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PdW_gen_4881_relaxed__1_relaxed.cif,0.002209857,PdW_gen_4881_relaxed__1,7.428571428571429,2.1946130708196026
CrystalLLM-with-sg,formula_NaMgTlSn2_gen_9743_relaxed__1_relaxed.cif,0.0003417544,-0.6652578887885655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMgTlSn2_gen_9743_relaxed__1_relaxed.cif,-0.10089316,NaMgTlSn2_gen_9743_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_NdDy2As3_gen_8343_relaxed__1_relaxed.cif,-0.0022882447,-1.0366011248810361e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy2As3_gen_8343_relaxed__1_relaxed.cif,-1.5070393,NdDy2As3_gen_8343_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaBiAu2_gen_10528_relaxed__1_relaxed.cif,-0.0023318082,-0.342982242485145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaBiAu2_gen_10528_relaxed__1_relaxed.cif,-0.271033,NaBiAu2_gen_10528_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Pr2NiHg_gen_9482_relaxed__1_relaxed.cif,-0.00062762573,-1.1536061931338624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2NiHg_gen_9482_relaxed__1_relaxed.cif,-0.38022196,Pr2NiHg_gen_9482_relaxed__1,9.5,1.5
CrystalLLM-with-sg,formula_NaCoPIr2_gen_4397_relaxed__1_relaxed.cif,-0.0005034618,-0.5623817044626843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCoPIr2_gen_4397_relaxed__1_relaxed.cif,-0.2224857,NaCoPIr2_gen_4397_relaxed__1,5.5,4.9749371855331
CrystalLLM-with-sg,formula_Nd2Al2Cu3Si2_gen_9821_relaxed__1_relaxed.cif,0.00031749904,-0.058770033121168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Al2Cu3Si2_gen_9821_relaxed__1_relaxed.cif,-0.4258243,Nd2Al2Cu3Si2_gen_9821_relaxed__1,5.916666666666667,2.2157893000513886
CrystalLLM-with-sg,formula_Nd2MnSb4Pd3_gen_7143_relaxed__1_relaxed.cif,-0.0014238358,-0.7432063892955576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2MnSb4Pd3_gen_7143_relaxed__1_relaxed.cif,-0.84840083,Nd2MnSb4Pd3_gen_7143_relaxed__1,5.333333333333333,2.748737083745107
CrystalLLM-with-sg,formula_Nd2YAl_gen_11371_relaxed__1_relaxed.cif,-0.0002902262,-7.972263933852048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2YAl_gen_11371_relaxed__1_relaxed.cif,-0.15408239,Nd2YAl_gen_11371_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Nd4Ga3Hg2_gen_3266_relaxed__1_relaxed.cif,-1.3779849e-05,-0.849897261354681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Ga3Hg2_gen_3266_relaxed__1_relaxed.cif,-0.5550945,Nd4Ga3Hg2_gen_3266_relaxed__1,4.571428571428571,1.8405855323893037
CrystalLLM-with-sg,formula_NdSm3Cu4_gen_11548_relaxed__1_relaxed.cif,0.00010715425,-0.5108196520980566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm3Cu4_gen_11548_relaxed__1_relaxed.cif,-0.2078429,NdSm3Cu4_gen_11548_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Nd3NiBr4_gen_1481_relaxed__1_relaxed.cif,0.0004535094,-0.4531270821219623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3NiBr4_gen_1481_relaxed__1_relaxed.cif,-1.5310763,Nd3NiBr4_gen_1481_relaxed__1,3.3125,1.6476782908080085
CrystalLLM-with-sg,formula_NaMg6Pb13_gen_2932_relaxed__1_relaxed.cif,-0.0022492334,-0.4328393917206187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMg6Pb13_gen_2932_relaxed__1_relaxed.cif,-0.05103451,NaMg6Pb13_gen_2932_relaxed__1,7.6,2.1540659228538015
CrystalLLM-with-sg,formula_Pr2ErCd6Ag_gen_4308_relaxed__1_relaxed.cif,-0.0006430857,-8.228059015322474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2ErCd6Ag_gen_4308_relaxed__1_relaxed.cif,-0.31921947,Pr2ErCd6Ag_gen_4308_relaxed__1,7.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Pd5Au3_gen_3715_relaxed__1_relaxed.cif,0.00017968938,-1.599381549131126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd5Au3_gen_3715_relaxed__1_relaxed.cif,0.004971996,Pd5Au3_gen_3715_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_NaPbCl4_gen_2313_relaxed__1_relaxed.cif,1.000981,-0.1223286087354034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPbCl4_gen_2313_relaxed__1_relaxed.cif,-1.4956539,NaPbCl4_gen_2313_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_Nd5Dy2Cd_gen_9273_relaxed__1_relaxed.cif,-0.0003196895,-0.0109170574118179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Dy2Cd_gen_9273_relaxed__1_relaxed.cif,-0.1237205,Nd5Dy2Cd_gen_9273_relaxed__1,5.625,1.4086784586980805
CrystalLLM-with-sg,formula_O2F_gen_11959_relaxed__1_relaxed.cif,1.0029112,-1.6916989606644337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_O2F_gen_11959_relaxed__1_relaxed.cif,-0.3320995,O2F_gen_11959_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_Pr2YTl_gen_6890_relaxed__1_relaxed.cif,-0.0011241101,-1.5880407295749994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2YTl_gen_6890_relaxed__1_relaxed.cif,-0.097870916,Pr2YTl_gen_6890_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_NaLi2Bi_gen_11412_relaxed__1_relaxed.cif,-0.003886383,-1.8021209238472026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi2Bi_gen_11412_relaxed__1_relaxed.cif,0.07320577,NaLi2Bi_gen_11412_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_NdY3Co_gen_990_relaxed__1_relaxed.cif,-0.00097355247,-1.7874919252561938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdY3Co_gen_990_relaxed__1_relaxed.cif,-0.10285078,NdY3Co_gen_990_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_NaGaCl4_gen_4707_relaxed__1_relaxed.cif,1.0001359,-0.4302563204876228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaGaCl4_gen_4707_relaxed__1_relaxed.cif,-1.7621241,NaGaCl4_gen_4707_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd11(ErTl2)3_gen_2012_relaxed__1_relaxed.cif,0.00062773004,-0.0326356968358238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd11(ErTl2)3_gen_2012_relaxed__1_relaxed.cif,-0.34057122,Nd11(ErTl2)3_gen_2012_relaxed__1,7.214285714285714,1.4725377234348787
CrystalLLM-with-sg,formula_Ni2B2Ru_gen_1260_relaxed__1_relaxed.cif,-0.0016632415,-5.838909274100455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni2B2Ru_gen_1260_relaxed__1_relaxed.cif,0.42530498,Ni2B2Ru_gen_1260_relaxed__1,4.4,2.8000000000000003
CrystalLLM-with-sg,formula_PHPt5Rh3_gen_10300_relaxed__1_relaxed.cif,-0.0012473613,-0.0420645878217094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PHPt5Rh3_gen_10300_relaxed__1_relaxed.cif,-0.22383706,PHPt5Rh3_gen_10300_relaxed__1,2.375,1.5761900266148114
CrystalLLM-with-sg,formula_Nd5Se2Br3_gen_11947_relaxed__1_relaxed.cif,-0.00053946674,-0.4244105996174817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5Se2Br3_gen_11947_relaxed__1_relaxed.cif,-1.5951631,Nd5Se2Br3_gen_11947_relaxed__1,3.7142857142857144,1.665986255670086
CrystalLLM-with-sg,formula_Nd2RuRh_gen_6531_relaxed__1_relaxed.cif,-0.0003877543,-3.2254800734978515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2RuRh_gen_6531_relaxed__1_relaxed.cif,-0.17419142,Nd2RuRh_gen_6531_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_NbTe2_gen_7592_relaxed__1_relaxed.cif,0.0008459538,-9.101426588614541e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbTe2_gen_7592_relaxed__1_relaxed.cif,-0.522895,NbTe2_gen_7592_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd(SbRh2)2_gen_1523_relaxed__1_relaxed.cif,-0.0014496073,-1.513093805429772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(SbRh2)2_gen_1523_relaxed__1_relaxed.cif,-0.7287395,Nd(SbRh2)2_gen_1523_relaxed__1,4.0,1.1547005383792515
CrystalLLM-with-sg,formula_Pd2Pb13Au3_gen_7969_relaxed__1_relaxed.cif,-8.928403e-05,-0.8845226841381236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd2Pb13Au3_gen_7969_relaxed__1_relaxed.cif,-0.09242325,Pd2Pb13Au3_gen_7969_relaxed__1,5.583333333333333,1.552328000849763
CrystalLLM-with-sg,formula_NiBRh_gen_3021_relaxed__1_relaxed.cif,-0.0010782778,-11.279104184945703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiBRh_gen_3021_relaxed__1_relaxed.cif,-0.2037394,NiBRh_gen_3021_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_NdIn3_gen_11333_relaxed__1_relaxed.cif,0.0009140596,7.117623467550056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdIn3_gen_11333_relaxed__1_relaxed.cif,-0.46208143,NdIn3_gen_11333_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaBr2F15_gen_11714_relaxed__1_relaxed.cif,1.0000722,-1.0598819600726068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaBr2F15_gen_11714_relaxed__1_relaxed.cif,-1.5301907,NaBr2F15_gen_11714_relaxed__1,2.0,1.647508942095828
CrystalLLM-with-sg,formula_Pr2SnPb_gen_1945_relaxed__1_relaxed.cif,-0.00040682405,-0.7397694929005653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SnPb_gen_1945_relaxed__1_relaxed.cif,-0.5041039,Pr2SnPb_gen_1945_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd2Cu4Ge3Pd_gen_9046_relaxed__1_relaxed.cif,-0.0011775903,-2.7070980554998503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Cu4Ge3Pd_gen_9046_relaxed__1_relaxed.cif,-0.41224653,Nd2Cu4Ge3Pd_gen_9046_relaxed__1,5.75,3.112474899497183
CrystalLLM-with-sg,formula_Nd3Zn2Pd_gen_4824_relaxed__1_relaxed.cif,-2.8643757e-05,-1.543828105435455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Zn2Pd_gen_4824_relaxed__1_relaxed.cif,-0.42863575,Nd3Zn2Pd_gen_4824_relaxed__1,6.0,2.23606797749979
CrystalLLM-with-sg,formula_NaTlInSn_gen_3050_relaxed__1_relaxed.cif,0.0002686195,-0.7474720385093334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTlInSn_gen_3050_relaxed__1_relaxed.cif,-0.055683732,NaTlInSn_gen_3050_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_NaEuHgSb_gen_662_relaxed__1_relaxed.cif,-0.0034089386,-6.006519345665317e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaEuHgSb_gen_662_relaxed__1_relaxed.cif,0.12511075,NaEuHgSb_gen_662_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NaLaTlAg_gen_3652_relaxed__1_relaxed.cif,-0.0031240955,-1.2562461932851527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLaTlAg_gen_3652_relaxed__1_relaxed.cif,-0.021709591,NaLaTlAg_gen_3652_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr2EuIn_gen_4726_relaxed__1_relaxed.cif,-0.0008101091,-0.5297639916748242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2EuIn_gen_4726_relaxed__1_relaxed.cif,-0.26243097,Pr2EuIn_gen_4726_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_NdErHg3_gen_5831_relaxed__1_relaxed.cif,-0.0013948418,-2.4042375117349413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdErHg3_gen_5831_relaxed__1_relaxed.cif,-0.38452446,NdErHg3_gen_5831_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_NaSr3Ag2_gen_10066_relaxed__1_relaxed.cif,-0.002309367,-0.7733797280664756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr3Ag2_gen_10066_relaxed__1_relaxed.cif,-0.15940535,NaSr3Ag2_gen_10066_relaxed__1,7.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_NaCuCl3_gen_1216_relaxed__1_relaxed.cif,0.0024011955,-0.4301799216496216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCuCl3_gen_1216_relaxed__1_relaxed.cif,-1.3980196,NaCuCl3_gen_1216_relaxed__1,3.0,2.280350850198276
CrystalLLM-with-sg,formula_Nd(SmIr)2_gen_363_relaxed__1_relaxed.cif,0.00027548522,-8.32068906828913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(SmIr)2_gen_363_relaxed__1_relaxed.cif,-0.61755157,Nd(SmIr)2_gen_363_relaxed__1,5.2,1.7204650534085253
CrystalLLM-with-sg,formula_NdAlNi4_gen_5968_relaxed__1_relaxed.cif,-0.000356514,-4.481596243013371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdAlNi4_gen_5968_relaxed__1_relaxed.cif,0.25596324,NdAlNi4_gen_5968_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_NbAlO4_gen_5953_relaxed__1_relaxed.cif,1.0014172,-2.605548724653864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbAlO4_gen_5953_relaxed__1_relaxed.cif,-3.0720901,NbAlO4_gen_5953_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Nd4ZrS6_gen_7603_relaxed__1_relaxed.cif,0.9996413,-0.2932199213061948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4ZrS6_gen_7603_relaxed__1_relaxed.cif,-2.0220034,Nd4ZrS6_gen_7603_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Nd2AlGa3Cu4_gen_8092_relaxed__1_relaxed.cif,-0.0006105378,-3.478914127491485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2AlGa3Cu4_gen_8092_relaxed__1_relaxed.cif,-0.35815334,Nd2AlGa3Cu4_gen_8092_relaxed__1,3.6,1.6852299546352718
CrystalLLM-with-sg,formula_NaLiCa2F5_gen_9486_relaxed__1_relaxed.cif,0.9997972,-3.716945272998309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLiCa2F5_gen_9486_relaxed__1_relaxed.cif,-3.4671342,NaLiCa2F5_gen_9486_relaxed__1,3.4545454545454546,1.876342494595481
CrystalLLM-with-sg,formula_Nd(ZnPd5)2_gen_10958_relaxed__1_relaxed.cif,9.581447e-05,-1.4739423151937612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(ZnPd5)2_gen_10958_relaxed__1_relaxed.cif,-0.65493625,Nd(ZnPd5)2_gen_10958_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nd5NiAg_gen_2454_relaxed__1_relaxed.cif,0.0010686368,-0.0105768762015921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5NiAg_gen_2454_relaxed__1_relaxed.cif,-0.18934448,Nd5NiAg_gen_2454_relaxed__1,2.857142857142857,1.6413036132965795
CrystalLLM-with-sg,formula_Nd2Sn3Rh4Au_gen_3027_relaxed__1_relaxed.cif,0.0009209737,-0.1758538793852766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sn3Rh4Au_gen_3027_relaxed__1_relaxed.cif,-0.7269969,Nd2Sn3Rh4Au_gen_3027_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-with-sg,formula_NaSc(SnS2)2_gen_2219_relaxed__1_relaxed.cif,0.0041797273,-1.4804585561308874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSc(SnS2)2_gen_2219_relaxed__1_relaxed.cif,-1.3883584,NaSc(SnS2)2_gen_2219_relaxed__1,5.25,0.82915619758885
CrystalLLM-with-sg,formula_NiPt2Rh_gen_6146_relaxed__1_relaxed.cif,-0.00028617308,-1.8238825214986023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiPt2Rh_gen_6146_relaxed__1_relaxed.cif,0.12515336,NiPt2Rh_gen_6146_relaxed__1,6.0,2.756809750418044
CrystalLLM-with-sg,formula_Nb2S3_gen_7844_relaxed__1_relaxed.cif,0.00058712065,-0.9363100403521082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2S3_gen_7844_relaxed__1_relaxed.cif,-1.3323126,Nb2S3_gen_7844_relaxed__1,3.1,1.7
CrystalLLM-with-sg,formula_NaPr3(AgS3)2_gen_2112_relaxed__1_relaxed.cif,0.9989517,-0.7183855877212072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaPr3(AgS3)2_gen_2112_relaxed__1_relaxed.cif,-1.7612997,NaPr3(AgS3)2_gen_2112_relaxed__1,4.0,1.3093073414159542
CrystalLLM-with-sg,formula_NbCoNi_gen_189_relaxed__1_relaxed.cif,-4.6670437e-05,-2.4755198156304274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbCoNi_gen_189_relaxed__1_relaxed.cif,0.133966,NbCoNi_gen_189_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_NiIrRh2_gen_4029_relaxed__1_relaxed.cif,-0.0016886108,-1.4791673824477973e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiIrRh2_gen_4029_relaxed__1_relaxed.cif,-0.026939139,NiIrRh2_gen_4029_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NdSI2_gen_11355_relaxed__1_relaxed.cif,0.011933029,-1.5287662641440043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSI2_gen_11355_relaxed__1_relaxed.cif,-1.8017498,NdSI2_gen_11355_relaxed__1,2.5714285714285716,0.7284313590846836
CrystalLLM-with-sg,formula_NdHoGa2_gen_3778_relaxed__1_relaxed.cif,-0.0007116683,4.7574840878132135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdHoGa2_gen_3778_relaxed__1_relaxed.cif,-0.6146858,NdHoGa2_gen_3778_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr2Al2Ag3_gen_5474_relaxed__1_relaxed.cif,-0.00057791173,-2.735547009187295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Al2Ag3_gen_5474_relaxed__1_relaxed.cif,-0.25091356,Pr2Al2Ag3_gen_5474_relaxed__1,3.6,1.3564659966250536
CrystalLLM-with-sg,formula_Pr(BiPb3)2_gen_1142_relaxed__1_relaxed.cif,-0.00011346489,-0.3791824876625059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr(BiPb3)2_gen_1142_relaxed__1_relaxed.cif,-0.17250423,Pr(BiPb3)2_gen_1142_relaxed__1,5.555555555555555,1.1653431646335017
CrystalLLM-with-sg,formula_NaLi5In7_gen_5780_relaxed__1_relaxed.cif,-0.0022678152,-3.662758484625936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi5In7_gen_5780_relaxed__1_relaxed.cif,-0.19094253,NaLi5In7_gen_5780_relaxed__1,5.333333333333333,1.5634719199411433
CrystalLLM-with-sg,formula_Nd4Dy2Hg2Pb3_gen_10318_relaxed__1_relaxed.cif,-0.0011115782,-0.5176039846412627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4Dy2Hg2Pb3_gen_10318_relaxed__1_relaxed.cif,-0.50220096,Nd4Dy2Hg2Pb3_gen_10318_relaxed__1,6.333333333333333,1.1055415967851332
CrystalLLM-with-sg,formula_Nd3Cu2Pd3_gen_11925_relaxed__1_relaxed.cif,-0.00021462142,-0.7442383544816514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Cu2Pd3_gen_11925_relaxed__1_relaxed.cif,-0.56618416,Nd3Cu2Pd3_gen_11925_relaxed__1,4.625,1.653594569415369
CrystalLLM-with-sg,formula_NaTb(TmSe2)2_gen_5457_relaxed__1_relaxed.cif,0.88211656,-7.542774660279622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTb(TmSe2)2_gen_5457_relaxed__1_relaxed.cif,-1.9124256,NaTb(TmSe2)2_gen_5457_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_PdAuBr4_gen_5572_relaxed__1_relaxed.cif,-0.00014352426,-2.551075893889541e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PdAuBr4_gen_5572_relaxed__1_relaxed.cif,-0.44742718,PdAuBr4_gen_5572_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_NaSc5O6_gen_8924_relaxed__1_relaxed.cif,0.0015864633,-2.3778343297486386e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSc5O6_gen_8924_relaxed__1_relaxed.cif,-3.2442207,NaSc5O6_gen_8924_relaxed__1,4.0,1.0801234497346435
CrystalLLM-with-sg,formula_NaLiI2_gen_5423_relaxed__1_relaxed.cif,0.99801826,-4.582276320420195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLiI2_gen_5423_relaxed__1_relaxed.cif,-1.1640023,NaLiI2_gen_5423_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Pr2CoCu2_gen_3824_relaxed__1_relaxed.cif,-5.865842e-05,-1.3037512882889069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2CoCu2_gen_3824_relaxed__1_relaxed.cif,-0.09180733,Pr2CoCu2_gen_3824_relaxed__1,3.5,2.5
CrystalLLM-with-sg,formula_Nd2GaAs4_gen_7656_relaxed__1_relaxed.cif,-0.0032512024,4.4697860687561336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2GaAs4_gen_7656_relaxed__1_relaxed.cif,-0.9167807,Nd2GaAs4_gen_7656_relaxed__1,6.571428571428571,3.4582052676886295
CrystalLLM-with-sg,formula_NaZn(SnBr3)2_gen_5406_relaxed__1_relaxed.cif,0.99871063,-1.0358986033014967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZn(SnBr3)2_gen_5406_relaxed__1_relaxed.cif,-1.2080059,NaZn(SnBr3)2_gen_5406_relaxed__1,1.8333333333333333,0.8975274678557508
CrystalLLM-with-sg,formula_Pr2Dy2Sb2H_gen_7282_relaxed__1_relaxed.cif,0.9981003,-21.55687700590988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Dy2Sb2H_gen_7282_relaxed__1_relaxed.cif,-0.3358925,Pr2Dy2Sb2H_gen_7282_relaxed__1,2.25,2.947456530637899
CrystalLLM-with-sg,formula_Nd2B3Ru2_gen_1362_relaxed__1_relaxed.cif,0.0003199093,-1.2191870807546823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2B3Ru2_gen_1362_relaxed__1_relaxed.cif,-0.43449637,Nd2B3Ru2_gen_1362_relaxed__1,2.1666666666666665,1.0671873729054748
CrystalLLM-with-sg,formula_Nd(CoC)2_gen_11277_relaxed__1_relaxed.cif,-0.0012656897,-1.2577399850549822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd(CoC)2_gen_11277_relaxed__1_relaxed.cif,-0.020179898,Nd(CoC)2_gen_11277_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_NdYTe_gen_638_relaxed__1_relaxed.cif,-0.00022280216,-4.268211054017619e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdYTe_gen_638_relaxed__1_relaxed.cif,-1.1108391,NdYTe_gen_638_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_NaAs2RuPt_gen_5885_relaxed__1_relaxed.cif,-0.0014852136,-2.1038994700351554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAs2RuPt_gen_5885_relaxed__1_relaxed.cif,-0.08443811,NaAs2RuPt_gen_5885_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_Pr2Zn3Ir2_gen_6871_relaxed__1_relaxed.cif,0.00026288256,-2.2674458108177933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Zn3Ir2_gen_6871_relaxed__1_relaxed.cif,-0.5178461,Pr2Zn3Ir2_gen_6871_relaxed__1,3.3333333333333335,0.9428090415820635
CrystalLLM-with-sg,formula_Pd(AuBr2)2_gen_10072_relaxed__1_relaxed.cif,0.9987383,-4.42038267200656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pd(AuBr2)2_gen_10072_relaxed__1_relaxed.cif,-0.41379547,Pd(AuBr2)2_gen_10072_relaxed__1,2.857142857142857,1.3552618543578767
CrystalLLM-with-sg,formula_NaTmHgSe3_gen_4915_relaxed__1_relaxed.cif,0.99281824,-2.4626219172615387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTmHgSe3_gen_4915_relaxed__1_relaxed.cif,-1.2027231,NaTmHgSe3_gen_4915_relaxed__1,3.1666666666666665,1.5723301886761005
CrystalLLM-with-sg,formula_Pr2Nd3Al2_gen_1689_relaxed__1_relaxed.cif,-2.5421381e-05,-2.01766434308298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Nd3Al2_gen_1689_relaxed__1_relaxed.cif,0.06722523,Pr2Nd3Al2_gen_1689_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Pr3Ag3Sn5_gen_9915_relaxed__1_relaxed.cif,0.0007198788,-0.6923109880704585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr3Ag3Sn5_gen_9915_relaxed__1_relaxed.cif,-0.5038389,Pr3Ag3Sn5_gen_9915_relaxed__1,4.285714285714286,3.4522988495984492
CrystalLLM-with-sg,formula_NaHg2Pb_gen_8596_relaxed__1_relaxed.cif,-0.0032868162,-0.7979243065383057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaHg2Pb_gen_8596_relaxed__1_relaxed.cif,-0.08912766,NaHg2Pb_gen_8596_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_NdY4Rh5_gen_11958_relaxed__1_relaxed.cif,-0.00086155534,-3.945449687709e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdY4Rh5_gen_11958_relaxed__1_relaxed.cif,-0.84194005,NdY4Rh5_gen_11958_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Nd5As6Pb_gen_2967_relaxed__1_relaxed.cif,-0.0017196722,-2.858718392269165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd5As6Pb_gen_2967_relaxed__1_relaxed.cif,-1.2416232,Nd5As6Pb_gen_2967_relaxed__1,4.2,1.3266499161421599
CrystalLLM-with-sg,formula_Nd13Dy2_gen_1214_relaxed__1_relaxed.cif,-7.590279e-05,-0.0796924251014626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd13Dy2_gen_1214_relaxed__1_relaxed.cif,0.114563674,Nd13Dy2_gen_1214_relaxed__1,7.333333333333333,2.581988897471611
CrystalLLM-with-sg,formula_Nd3ErAs4_gen_70_relaxed__1_relaxed.cif,-0.001229763,-0.9642957143850762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3ErAs4_gen_70_relaxed__1_relaxed.cif,-1.1635815,Nd3ErAs4_gen_70_relaxed__1,6.5,1.6583123951777
CrystalLLM-with-sg,formula_Nd2TlPd6_gen_4856_relaxed__1_relaxed.cif,-0.0008491725,-8.250588098204237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2TlPd6_gen_4856_relaxed__1_relaxed.cif,-0.3445614,Nd2TlPd6_gen_4856_relaxed__1,5.5,2.6457513110645907
CrystalLLM-with-sg,formula_NaYSb2_gen_415_relaxed__1_relaxed.cif,-0.00048729777,-2.1431808953382965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaYSb2_gen_415_relaxed__1_relaxed.cif,-0.87778854,NaYSb2_gen_415_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_PbSe_gen_119_relaxed__1_relaxed.cif,0.9971123,1.0804678953384814e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_PbSe_gen_119_relaxed__1_relaxed.cif,-0.40774065,PbSe_gen_119_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd7In7IrRh5_gen_4405_relaxed__1_relaxed.cif,0.0008796416,-0.1405756381580047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd7In7IrRh5_gen_4405_relaxed__1_relaxed.cif,-0.60317194,Nd7In7IrRh5_gen_4405_relaxed__1,4.722222222222222,1.6933056282364634
CrystalLLM-with-sg,formula_NaAlAu5_gen_5403_relaxed__1_relaxed.cif,-0.00062241405,-3.14011559979492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAlAu5_gen_5403_relaxed__1_relaxed.cif,-0.22113222,NaAlAu5_gen_5403_relaxed__1,7.555555555555555,4.4748956812449485
CrystalLLM-with-sg,formula_Pr2Ga3Hg_gen_4525_relaxed__1_relaxed.cif,-0.00086949766,-4.413068057293506e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Ga3Hg_gen_4525_relaxed__1_relaxed.cif,-0.605125,Pr2Ga3Hg_gen_4525_relaxed__1,7.0,0.5773502691896257
CrystalLLM-with-sg,formula_NdScIn2_gen_10644_relaxed__1_relaxed.cif,-0.0004249029,-1.3627248799642993e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdScIn2_gen_10644_relaxed__1_relaxed.cif,-0.30744958,NdScIn2_gen_10644_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Nd2Cl3_gen_5157_relaxed__1_relaxed.cif,0.0003405586,-0.6640198542102451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Cl3_gen_5157_relaxed__1_relaxed.cif,-2.2486484,Nd2Cl3_gen_5157_relaxed__1,4.8,1.469693845669907
CrystalLLM-with-sg,formula_NaZn(I3Br)2_gen_2032_relaxed__1_relaxed.cif,0.996858,-0.5460901113953555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaZn(I3Br)2_gen_2032_relaxed__1_relaxed.cif,-1.133746,NaZn(I3Br)2_gen_2032_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_Nd2ZnRu2_gen_3035_relaxed__1_relaxed.cif,0.00017654896,-1.2335101473362284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2ZnRu2_gen_3035_relaxed__1_relaxed.cif,-0.28107104,Nd2ZnRu2_gen_3035_relaxed__1,5.5,1.6583123951777
CrystalLLM-with-sg,formula_Nd3In2_gen_2631_relaxed__1_relaxed.cif,0.0010088496,-0.0591756453792774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3In2_gen_2631_relaxed__1_relaxed.cif,-0.47228548,Nd3In2_gen_2631_relaxed__1,9.166666666666666,1.5723301886761007
CrystalLLM-with-sg,formula_NaAs8Pt11_gen_6329_relaxed__1_relaxed.cif,-0.0011294559,-0.0158675393749493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAs8Pt11_gen_6329_relaxed__1_relaxed.cif,-0.31562573,NaAs8Pt11_gen_6329_relaxed__1,3.1875,1.4238482187368147
CrystalLLM-with-sg,formula_Nb3Co2Pd3_gen_4040_relaxed__1_relaxed.cif,-0.00014730543,-1.2355385526380584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb3Co2Pd3_gen_4040_relaxed__1_relaxed.cif,-0.015081763,Nb3Co2Pd3_gen_4040_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_NaMgP2O7_gen_2626_relaxed__1_relaxed.cif,1.0009744,-2.3797664017041487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaMgP2O7_gen_2626_relaxed__1_relaxed.cif,-2.8403945,NaMgP2O7_gen_2626_relaxed__1,2.2,1.4
CrystalLLM-with-sg,formula_NdGa3Ni_gen_7479_relaxed__1_relaxed.cif,-0.0007483959,-2.841031286013569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdGa3Ni_gen_7479_relaxed__1_relaxed.cif,-0.61901283,NdGa3Ni_gen_7479_relaxed__1,4.75,2.5860201081971503
CrystalLLM-with-sg,formula_NaCaYSn_gen_8554_relaxed__1_relaxed.cif,-0.0021701008,-3.2506669955217764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCaYSn_gen_8554_relaxed__1_relaxed.cif,-0.19514206,NaCaYSn_gen_8554_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NdTmTe2_gen_2749_relaxed__1_relaxed.cif,0.0005025156,-0.4120109330132568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdTmTe2_gen_2749_relaxed__1_relaxed.cif,-0.89814353,NdTmTe2_gen_2749_relaxed__1,3.3333333333333335,2.6246692913372702
CrystalLLM-with-sg,formula_NiSO4_gen_2038_relaxed__1_relaxed.cif,0.99997115,-2.6321585237611447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiSO4_gen_2038_relaxed__1_relaxed.cif,-1.1336257,NiSO4_gen_2038_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Pr2MgAlGa6_gen_4832_relaxed__1_relaxed.cif,-0.0005006939,-2.111456638247964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2MgAlGa6_gen_4832_relaxed__1_relaxed.cif,-0.33699742,Pr2MgAlGa6_gen_4832_relaxed__1,5.666666666666667,2.867441755680875
CrystalLLM-with-sg,formula_NaSr2Mg_gen_7513_relaxed__1_relaxed.cif,0.99522173,-2.037673675554959e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr2Mg_gen_7513_relaxed__1_relaxed.cif,-0.03395261,NaSr2Mg_gen_7513_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Nd3(CoSn)2_gen_1407_relaxed__1_relaxed.cif,0.0006967932,-6.225223204062165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3(CoSn)2_gen_1407_relaxed__1_relaxed.cif,-0.49563456,Nd3(CoSn)2_gen_1407_relaxed__1,3.4285714285714284,2.381904571504724
CrystalLLM-with-sg,formula_NaTlRuNO7_gen_7315_relaxed__1_relaxed.cif,0.766495,-0.8469851793077009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTlRuNO7_gen_7315_relaxed__1_relaxed.cif,-0.80071914,NaTlRuNO7_gen_7315_relaxed__1,1.9090909090909092,1.1642044068059725
CrystalLLM-with-sg,formula_NaInPb_gen_9484_relaxed__1_relaxed.cif,-0.00044203922,-0.581397122246526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaInPb_gen_9484_relaxed__1_relaxed.cif,-0.08248756,NaInPb_gen_9484_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_NaCd2Ga_gen_3941_relaxed__1_relaxed.cif,-0.002854284,-0.0338315315945836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCd2Ga_gen_3941_relaxed__1_relaxed.cif,-0.11447854,NaCd2Ga_gen_3941_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2Ge4RuPt3_gen_11544_relaxed__1_relaxed.cif,0.00029448047,-0.0807176560603418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ge4RuPt3_gen_11544_relaxed__1_relaxed.cif,-0.82532704,Nd2Ge4RuPt3_gen_11544_relaxed__1,6.222222222222222,4.2105100714436485
CrystalLLM-with-sg,formula_NbNiAs_gen_7627_relaxed__1_relaxed.cif,-0.0004204847,-1.7331660419226333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbNiAs_gen_7627_relaxed__1_relaxed.cif,-0.5655185,NbNiAs_gen_7627_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_Pr2Al3Si2_gen_386_relaxed__1_relaxed.cif,0.0004558377,-9.071570775889945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Al3Si2_gen_386_relaxed__1_relaxed.cif,-0.7003137,Pr2Al3Si2_gen_386_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd2PbBr2_gen_11941_relaxed__1_relaxed.cif,0.00069886446,-0.4800328966532498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2PbBr2_gen_11941_relaxed__1_relaxed.cif,-1.284467,Nd2PbBr2_gen_11941_relaxed__1,3.6,1.2000000000000002
CrystalLLM-with-sg,formula_Nb2Tl3CrTe6_gen_1526_relaxed__1_relaxed.cif,0.0076848194,-0.8390527421905352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2Tl3CrTe6_gen_1526_relaxed__1_relaxed.cif,-0.40226465,Nb2Tl3CrTe6_gen_1526_relaxed__1,4.428571428571429,2.871393034605968
CrystalLLM-with-sg,formula_Pr2Tm4MgS8_gen_9766_relaxed__1_relaxed.cif,-0.0003259629,-1.2884588079989178e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Tm4MgS8_gen_9766_relaxed__1_relaxed.cif,-1.7181641,Pr2Tm4MgS8_gen_9766_relaxed__1,4.4,0.9165151389911679
CrystalLLM-with-sg,formula_Nd2TaWN6_gen_5753_relaxed__1_relaxed.cif,0.998976,-1.6472605607887605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2TaWN6_gen_5753_relaxed__1_relaxed.cif,-1.2063258,Nd2TaWN6_gen_5753_relaxed__1,2.3333333333333335,1.5634719199411433
CrystalLLM-with-sg,formula_NaSnSb2_gen_186_relaxed__1_relaxed.cif,-0.0010313988,-0.779644972914401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSnSb2_gen_186_relaxed__1_relaxed.cif,-0.2115078,NaSnSb2_gen_186_relaxed__1,6.5,2.692582403567252
CrystalLLM-with-sg,formula_NdSiB_gen_9057_relaxed__1_relaxed.cif,0.0006223023,-2.9301579613949422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSiB_gen_9057_relaxed__1_relaxed.cif,0.29020086,NdSiB_gen_9057_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NiPPd_gen_11492_relaxed__1_relaxed.cif,5.1751733e-05,-0.0546798235277682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiPPd_gen_11492_relaxed__1_relaxed.cif,-0.50048757,NiPPd_gen_11492_relaxed__1,3.6666666666666665,0.4714045207910317
CrystalLLM-with-sg,formula_NdY2ScP4_gen_2898_relaxed__1_relaxed.cif,-0.000521075,-2.911404350965353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdY2ScP4_gen_2898_relaxed__1_relaxed.cif,-1.2593904,NdY2ScP4_gen_2898_relaxed__1,3.5,2.8722813232690143
CrystalLLM-with-sg,formula_NdSm2(ErAs2)3_gen_9562_relaxed__1_relaxed.cif,-0.0012133382,-1.857894632959452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm2(ErAs2)3_gen_9562_relaxed__1_relaxed.cif,-1.3481457,NdSm2(ErAs2)3_gen_9562_relaxed__1,4.0,0.9258200997725514
CrystalLLM-with-sg,formula_NaLi2Cd_gen_696_relaxed__1_relaxed.cif,-0.0038861223,-2.499262777554932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi2Cd_gen_696_relaxed__1_relaxed.cif,0.07307108,NaLi2Cd_gen_696_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Nd6Ni2Ag_gen_10200_relaxed__1_relaxed.cif,0.00069384277,-2.103300145827412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6Ni2Ag_gen_10200_relaxed__1_relaxed.cif,-0.09587043,Nd6Ni2Ag_gen_10200_relaxed__1,5.4,3.32264954516723
CrystalLLM-with-sg,formula_Pr2InPb_gen_3698_relaxed__1_relaxed.cif,0.00012882054,-1.284568493591704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2InPb_gen_3698_relaxed__1_relaxed.cif,-0.5506911,Pr2InPb_gen_3698_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Nd2ZnRh_gen_10980_relaxed__1_relaxed.cif,-5.5126846e-05,-1.2088765654171951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2ZnRh_gen_10980_relaxed__1_relaxed.cif,-0.5185547,Nd2ZnRh_gen_10980_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_NaTl2Cl9_gen_8501_relaxed__1_relaxed.cif,1.0027177,-3.356507574930482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2Cl9_gen_8501_relaxed__1_relaxed.cif,-1.2994913,NaTl2Cl9_gen_8501_relaxed__1,2.7777777777777777,1.4740554623801778
CrystalLLM-with-sg,formula_NaLi2ErI6_gen_11270_relaxed__1_relaxed.cif,0.00037129968,-5.334101139012249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi2ErI6_gen_11270_relaxed__1_relaxed.cif,-0.76716816,NaLi2ErI6_gen_11270_relaxed__1,1.4,0.4898979485566357
CrystalLLM-with-sg,formula_NdMgCdAu_gen_7507_relaxed__1_relaxed.cif,0.00033069775,-0.8560453276095668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdMgCdAu_gen_7507_relaxed__1_relaxed.cif,-0.69867253,NdMgCdAu_gen_7507_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_NdCuSb2_gen_10529_relaxed__1_relaxed.cif,-0.0013250299,-1.6323091263987935e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdCuSb2_gen_10529_relaxed__1_relaxed.cif,-0.7509097,NdCuSb2_gen_10529_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_NbAl_gen_1818_relaxed__1_relaxed.cif,0.000521604,-1.753750341819582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbAl_gen_1818_relaxed__1_relaxed.cif,-0.38557023,NbAl_gen_1818_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2SmY4Sc_gen_11111_relaxed__1_relaxed.cif,-0.0006103888,-1.690100732451128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2SmY4Sc_gen_11111_relaxed__1_relaxed.cif,0.030927882,Nd2SmY4Sc_gen_11111_relaxed__1,7.6,5.388877434122992
CrystalLLM-with-sg,formula_Nd8Er2Al_gen_3891_relaxed__1_relaxed.cif,0.000103037804,-0.0109061292198576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd8Er2Al_gen_3891_relaxed__1_relaxed.cif,-0.16288121,Nd8Er2Al_gen_3891_relaxed__1,5.571428571428571,2.258769757263128
CrystalLLM-with-sg,formula_NaLaI4_gen_7858_relaxed__1_relaxed.cif,0.9999354,-0.3818900756494453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLaI4_gen_7858_relaxed__1_relaxed.cif,-1.6747022,NaLaI4_gen_7858_relaxed__1,3.0,1.1547005383792515
CrystalLLM-with-sg,formula_NaTlInPb_gen_7634_relaxed__1_relaxed.cif,-0.0002631545,-1.0213543158542515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTlInPb_gen_7634_relaxed__1_relaxed.cif,0.1357503,NaTlInPb_gen_7634_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_NaCd2Pd_gen_8192_relaxed__1_relaxed.cif,-0.00076376647,-7.458841291186276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCd2Pd_gen_8192_relaxed__1_relaxed.cif,-0.2673757,NaCd2Pd_gen_8192_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Nd2Sm3Er6Mg_gen_11445_relaxed__1_relaxed.cif,-0.0005118102,-1.1916436665768475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Sm3Er6Mg_gen_11445_relaxed__1_relaxed.cif,0.12993816,Nd2Sm3Er6Mg_gen_11445_relaxed__1,7.142857142857143,2.356060357495806
CrystalLLM-with-sg,formula_Ni2SnGe_gen_1603_relaxed__1_relaxed.cif,0.00045661628,-0.1959191195838999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni2SnGe_gen_1603_relaxed__1_relaxed.cif,-0.17667368,Ni2SnGe_gen_1603_relaxed__1,5.75,0.82915619758885
CrystalLLM-with-sg,formula_NiGeRh2_gen_11697_relaxed__1_relaxed.cif,0.00023927912,-4.459630470987827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiGeRh2_gen_11697_relaxed__1_relaxed.cif,0.5642507,NiGeRh2_gen_11697_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Nd8OsPt3Cl4_gen_390_relaxed__1_relaxed.cif,0.0007850453,-8.483375952727829e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd8OsPt3Cl4_gen_390_relaxed__1_relaxed.cif,-1.2943302,Nd8OsPt3Cl4_gen_390_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_NdBePt3_gen_9119_relaxed__1_relaxed.cif,-0.0012220293,-4.522928818491353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdBePt3_gen_9119_relaxed__1_relaxed.cif,-0.8862264,NdBePt3_gen_9119_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_Ni(RhSe3)2_gen_5417_relaxed__1_relaxed.cif,-0.0005052462,-2.877583681598572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Ni(RhSe3)2_gen_5417_relaxed__1_relaxed.cif,-0.7191365,Ni(RhSe3)2_gen_5417_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_NdDy2Ir_gen_1177_relaxed__1_relaxed.cif,-0.00049767643,-1.342863410412936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy2Ir_gen_1177_relaxed__1_relaxed.cif,-0.54011035,NdDy2Ir_gen_1177_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Pr2MgRh2_gen_7979_relaxed__1_relaxed.cif,-0.0009490214,-9.356844189234364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2MgRh2_gen_7979_relaxed__1_relaxed.cif,-0.5941522,Pr2MgRh2_gen_7979_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_NaVF6_gen_8948_relaxed__1_relaxed.cif,1.001881,-1.8477899320346165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaVF6_gen_8948_relaxed__1_relaxed.cif,-2.9835818,NaVF6_gen_8948_relaxed__1,3.0,3.774917217635375
CrystalLLM-with-sg,formula_Nd4AlGe3_gen_5440_relaxed__1_relaxed.cif,0.00052304566,-3.139940114721391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4AlGe3_gen_5440_relaxed__1_relaxed.cif,-0.6242005,Nd4AlGe3_gen_5440_relaxed__1,3.375,2.7810744326608736
CrystalLLM-with-sg,formula_NaSr(PbCl4)2_gen_4010_relaxed__1_relaxed.cif,0.0005636886,-0.5364734414369413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr(PbCl4)2_gen_4010_relaxed__1_relaxed.cif,-1.8047471,NaSr(PbCl4)2_gen_4010_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_NdSm2Pt_gen_6108_relaxed__1_relaxed.cif,-0.0008482151,-0.1643481847798259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSm2Pt_gen_6108_relaxed__1_relaxed.cif,-0.59908473,NdSm2Pt_gen_6108_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_NdMgScPt2_gen_7217_relaxed__1_relaxed.cif,-0.00059327856,-1.2099508961665868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdMgScPt2_gen_7217_relaxed__1_relaxed.cif,-0.6441972,NdMgScPt2_gen_7217_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_Nd3Hg4_gen_1991_relaxed__1_relaxed.cif,-0.0016975366,-0.4363960668823372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Hg4_gen_1991_relaxed__1_relaxed.cif,-0.36866906,Nd3Hg4_gen_1991_relaxed__1,7.5,0.8660254037844386
CrystalLLM-with-sg,formula_NaCa3(TmSe3)2_gen_4269_relaxed__1_relaxed.cif,1.0008556,-1.037184774155211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCa3(TmSe3)2_gen_4269_relaxed__1_relaxed.cif,-1.7973486,NaCa3(TmSe3)2_gen_4269_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Nd2(TlIn)3_gen_6594_relaxed__1_relaxed.cif,0.0012701377,-1.808019737146538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2(TlIn)3_gen_6594_relaxed__1_relaxed.cif,-0.16345035,Nd2(TlIn)3_gen_6594_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_NaTl2SbBr6_gen_3491_relaxed__1_relaxed.cif,0.99871767,-3.586241654166499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaTl2SbBr6_gen_3491_relaxed__1_relaxed.cif,-0.95156527,NaTl2SbBr6_gen_3491_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-with-sg,formula_NbPd6Au_gen_6013_relaxed__1_relaxed.cif,0.0002633743,-6.658752642707802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbPd6Au_gen_6013_relaxed__1_relaxed.cif,-0.27162004,NbPd6Au_gen_6013_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-with-sg,formula_Pr2Nd3HoTe6_gen_7145_relaxed__1_relaxed.cif,0.00014914945,-9.786812872022337e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Nd3HoTe6_gen_7145_relaxed__1_relaxed.cif,-0.98320425,Pr2Nd3HoTe6_gen_7145_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_Nd8Tl2Pt_gen_8252_relaxed__1_relaxed.cif,-0.00012849271,-0.6185803172905175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd8Tl2Pt_gen_8252_relaxed__1_relaxed.cif,-1.0062232,Nd8Tl2Pt_gen_8252_relaxed__1,4.888888888888889,1.7284832429004495
CrystalLLM-with-sg,formula_NaSeF3_gen_1258_relaxed__1_relaxed.cif,0.9990963,-0.3188802236625965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSeF3_gen_1258_relaxed__1_relaxed.cif,-2.514837,NaSeF3_gen_1258_relaxed__1,2.4444444444444446,2.1140330656044943
CrystalLLM-with-sg,formula_NaSr2Hg7_gen_7711_relaxed__1_relaxed.cif,-0.0018059276,-0.3453382410599358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSr2Hg7_gen_7711_relaxed__1_relaxed.cif,-0.3245749,NaSr2Hg7_gen_7711_relaxed__1,6.6,1.1135528725660042
CrystalLLM-with-sg,formula_Nb2GaPd_gen_10320_relaxed__1_relaxed.cif,0.0016079433,-2.6685002817991155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2GaPd_gen_10320_relaxed__1_relaxed.cif,-0.41257194,Nb2GaPd_gen_10320_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Nd3Hg_gen_11724_relaxed__1_relaxed.cif,-0.00096606463,-3.5801555914367215e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd3Hg_gen_11724_relaxed__1_relaxed.cif,-0.37137502,Nd3Hg_gen_11724_relaxed__1,6.8,3.1874754901018454
CrystalLLM-with-sg,formula_NdI3_gen_2552_relaxed__1_relaxed.cif,-0.0002642572,-1.1189837743557396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdI3_gen_2552_relaxed__1_relaxed.cif,-1.6435305,NdI3_gen_2552_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_NdPRuN_gen_304_relaxed__1_relaxed.cif,-0.002249252,-1.792203364837879e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdPRuN_gen_304_relaxed__1_relaxed.cif,-1.21047,NdPRuN_gen_304_relaxed__1,1.75,1.299038105676658
CrystalLLM-with-sg,formula_NaCaPt_gen_11103_relaxed__1_relaxed.cif,-0.0012773052,-1.000732037994315e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCaPt_gen_11103_relaxed__1_relaxed.cif,-0.5821404,NaCaPt_gen_11103_relaxed__1,6.0,2.160246899469287
CrystalLLM-with-sg,formula_NaGa2SnAu_gen_769_relaxed__1_relaxed.cif,0.00016272813,-1.4120438457828353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaGa2SnAu_gen_769_relaxed__1_relaxed.cif,-0.15030274,NaGa2SnAu_gen_769_relaxed__1,3.0,2.0
CrystalLLM-with-sg,formula_Pr2SmHoAs4_gen_1336_relaxed__1_relaxed.cif,-0.0020141527,-0.4241632745596177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2SmHoAs4_gen_1336_relaxed__1_relaxed.cif,-1.4091808,Pr2SmHoAs4_gen_1336_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_NdYSnPb_gen_5506_relaxed__1_relaxed.cif,0.00016611814,-0.8284299704775901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdYSnPb_gen_5506_relaxed__1_relaxed.cif,-0.21537085,NdYSnPb_gen_5506_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_NaCaScF6_gen_7041_relaxed__1_relaxed.cif,1.0016062,-0.7201332559882532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCaScF6_gen_7041_relaxed__1_relaxed.cif,-3.979855,NaCaScF6_gen_7041_relaxed__1,2.7222222222222223,2.129307544081867
CrystalLLM-with-sg,formula_Nd6TlGe2Te3_gen_753_relaxed__1_relaxed.cif,0.0010608807,-2.3964507000932875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd6TlGe2Te3_gen_753_relaxed__1_relaxed.cif,-1.1951407,Nd6TlGe2Te3_gen_753_relaxed__1,5.25,0.6614378277661477
CrystalLLM-with-sg,formula_Nd2Ni3Ge4Rh_gen_2420_relaxed__1_relaxed.cif,-0.0003241524,-0.0409326060627412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Ni3Ge4Rh_gen_2420_relaxed__1_relaxed.cif,-0.73829806,Nd2Ni3Ge4Rh_gen_2420_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_NaLi5CdBiBr12_gen_5671_relaxed__1_relaxed.cif,0.99823654,-0.3697583609656228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLi5CdBiBr12_gen_5671_relaxed__1_relaxed.cif,-1.4729753,NaLi5CdBiBr12_gen_5671_relaxed__1,2.7777777777777777,1.082977149423218
CrystalLLM-with-sg,formula_Pr2CdRu_gen_231_relaxed__1_relaxed.cif,-0.00050763413,-6.163916908639654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2CdRu_gen_231_relaxed__1_relaxed.cif,-0.25578764,Pr2CdRu_gen_231_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_NaLa4Tb3Te8_gen_8914_relaxed__1_relaxed.cif,0.00020547211,1.2818176999789908e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaLa4Tb3Te8_gen_8914_relaxed__1_relaxed.cif,-1.1048832,NaLa4Tb3Te8_gen_8914_relaxed__1,5.75,3.59687364248454
CrystalLLM-with-sg,formula_NaCa2MgHg2_gen_558_relaxed__1_relaxed.cif,-0.0011478774,-0.0156953798292829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCa2MgHg2_gen_558_relaxed__1_relaxed.cif,-0.33509547,NaCa2MgHg2_gen_558_relaxed__1,5.4,1.5620499351813308
CrystalLLM-with-sg,formula_Nb4ZnRh_gen_7523_relaxed__1_relaxed.cif,0.0016990714,2.8514011254789453e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb4ZnRh_gen_7523_relaxed__1_relaxed.cif,-0.21859363,Nb4ZnRh_gen_7523_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Nd2SnAuSe5_gen_9048_relaxed__1_relaxed.cif,0.99959004,-0.0499784855038956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2SnAuSe5_gen_9048_relaxed__1_relaxed.cif,-1.4213744,Nd2SnAuSe5_gen_9048_relaxed__1,3.411764705882353,1.9721240722635542
CrystalLLM-with-sg,formula_NdSmCr2O8_gen_4993_relaxed__1_relaxed.cif,-0.00056537613,-2.6292496931025755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdSmCr2O8_gen_4993_relaxed__1_relaxed.cif,-2.7307754,NdSmCr2O8_gen_4993_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_Nd4InAg5_gen_3739_relaxed__1_relaxed.cif,0.00040594488,-1.3811059696187442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4InAg5_gen_3739_relaxed__1_relaxed.cif,-0.22934467,Nd4InAg5_gen_3739_relaxed__1,4.266666666666667,2.5157283018817607
CrystalLLM-with-sg,formula_NiAuSe2_gen_1746_relaxed__1_relaxed.cif,-0.0006561354,-0.3705500928207323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiAuSe2_gen_1746_relaxed__1_relaxed.cif,-0.45753336,NiAuSe2_gen_1746_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Nd2InAg5_gen_9379_relaxed__1_relaxed.cif,0.0011289902,-1.5485713716827034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2InAg5_gen_9379_relaxed__1_relaxed.cif,-0.23101994,Nd2InAg5_gen_9379_relaxed__1,4.833333333333333,2.1921577396609844
CrystalLLM-with-sg,formula_NaAgSe_gen_1881_relaxed__1_relaxed.cif,0.006495282,-0.6063704944833205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaAgSe_gen_1881_relaxed__1_relaxed.cif,-0.6540515,NaAgSe_gen_1881_relaxed__1,3.857142857142857,0.6388765649999398
CrystalLLM-with-sg,formula_Pr2Si_gen_7762_relaxed__1_relaxed.cif,-0.00024177507,-5.235770678302644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Si_gen_7762_relaxed__1_relaxed.cif,-0.51364326,Pr2Si_gen_7762_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Nd8SiBi5Sb2_gen_3885_relaxed__1_relaxed.cif,-0.00041870028,-4.538495991734698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd8SiBi5Sb2_gen_3885_relaxed__1_relaxed.cif,-0.47156006,Nd8SiBi5Sb2_gen_3885_relaxed__1,2.727272727272727,2.631657241114569
CrystalLLM-with-sg,formula_NaH3Rh_gen_3775_relaxed__1_relaxed.cif,-0.0023914091,-3.201347788159255e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaH3Rh_gen_3775_relaxed__1_relaxed.cif,-0.35064414,NaH3Rh_gen_3775_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Nd4InPbO_gen_9884_relaxed__1_relaxed.cif,0.00083228946,-0.9982892262139826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4InPbO_gen_9884_relaxed__1_relaxed.cif,-1.4708114,Nd4InPbO_gen_9884_relaxed__1,3.6,1.4966629547095762
CrystalLLM-with-sg,formula_NaCoTe_gen_1614_relaxed__1_relaxed.cif,0.00025190786,-5.378061013347128e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaCoTe_gen_1614_relaxed__1_relaxed.cif,-0.28619435,NaCoTe_gen_1614_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Nb2AlC_gen_7740_relaxed__1_relaxed.cif,0.00054071844,-0.4743441057655098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nb2AlC_gen_7740_relaxed__1_relaxed.cif,-0.18373176,Nb2AlC_gen_7740_relaxed__1,2.142857142857143,1.2453996981544782
CrystalLLM-with-sg,formula_Pr2Sm2DyEr_gen_11849_relaxed__1_relaxed.cif,-0.00085986406,-1.2602565840242044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr2Sm2DyEr_gen_11849_relaxed__1_relaxed.cif,0.059132904,Pr2Sm2DyEr_gen_11849_relaxed__1,9.5,1.5
CrystalLLM-with-sg,formula_Na_gen_6896_relaxed__1_relaxed.cif,-0.003915429,-7.092013193338622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Na_gen_6896_relaxed__1_relaxed.cif,0.047336325,Na_gen_6896_relaxed__1,4.5,4.330127018922194
CrystalLLM-with-sg,formula_NdBC_gen_10238_relaxed__1_relaxed.cif,0.0014703348,-2.254964346565353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdBC_gen_10238_relaxed__1_relaxed.cif,-0.40981975,NdBC_gen_10238_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Nd4(TmMg)3_gen_193_relaxed__1_relaxed.cif,-0.00029447675,-3.1955067124355767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd4(TmMg)3_gen_193_relaxed__1_relaxed.cif,0.09645483,Nd4(TmMg)3_gen_193_relaxed__1,7.166666666666667,1.950783318453271
CrystalLLM-with-sg,formula_OsRu2O7_gen_10054_relaxed__1_relaxed.cif,-0.0014441609,-16.98065632419074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_OsRu2O7_gen_10054_relaxed__1_relaxed.cif,-0.02123347,OsRu2O7_gen_10054_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_Nd2Tm3Pd2_gen_10442_relaxed__1_relaxed.cif,-0.0001331456,-0.3549543838271966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd2Tm3Pd2_gen_10442_relaxed__1_relaxed.cif,-0.468857,Nd2Tm3Pd2_gen_10442_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_NdDy(ZnGa)2_gen_8736_relaxed__1_relaxed.cif,-0.00091342255,-0.7024830644195798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NdDy(ZnGa)2_gen_8736_relaxed__1_relaxed.cif,-0.56600666,NdDy(ZnGa)2_gen_8736_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_NiPSe_gen_8841_relaxed__1_relaxed.cif,0.00012522191,-2.769327984048392e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NiPSe_gen_8841_relaxed__1_relaxed.cif,-0.26066464,NiPSe_gen_8841_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Pr(Ni2Sn3)2_gen_5180_relaxed__1_relaxed.cif,0.000140585,-2.795790185263786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Pr(Ni2Sn3)2_gen_5180_relaxed__1_relaxed.cif,-0.019301668,Pr(Ni2Sn3)2_gen_5180_relaxed__1,4.0,1.1547005383792515
CrystalLLM-with-sg,formula_NbVW2_gen_11302_relaxed__1_relaxed.cif,0.0017633773,1.1634718447191497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NbVW2_gen_11302_relaxed__1_relaxed.cif,0.7837684,NbVW2_gen_11302_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Nd8Te3S3N_gen_3178_relaxed__1_relaxed.cif,-0.0009620674,-1.229733548034271e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_Nd8Te3S3N_gen_3178_relaxed__1_relaxed.cif,-1.8461782,Nd8Te3S3N_gen_3178_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_NaSiPd3_gen_4445_relaxed__1_relaxed.cif,0.00026497617,-1.5992885820123226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part1/formula_NaSiPd3_gen_4445_relaxed__1_relaxed.cif,-0.40680403,NaSiPd3_gen_4445_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiCo2Ag2MoF12_gen_3081_relaxed__1_relaxed.cif,1.0011019,-0.2602695824838872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCo2Ag2MoF12_gen_3081_relaxed__1_relaxed.cif,-1.9843912,LiCo2Ag2MoF12_gen_3081_relaxed__1,2.111111111111111,1.1967032904743342
CrystalLLM-with-sg,formula_LaCl2_gen_4061_relaxed__1_relaxed.cif,0.0012794659,-8.994029516433362e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCl2_gen_4061_relaxed__1_relaxed.cif,-2.6208494,LaCl2_gen_4061_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LiHo5(ErSe5)2_gen_11507_relaxed__1_relaxed.cif,1.0005394,-1.1679683113780943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHo5(ErSe5)2_gen_11507_relaxed__1_relaxed.cif,-1.9709804,LiHo5(ErSe5)2_gen_11507_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Li2Ho3MnAl3_gen_10778_relaxed__1_relaxed.cif,-0.0020986162,-6.18912028067826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ho3MnAl3_gen_10778_relaxed__1_relaxed.cif,0.1310283,Li2Ho3MnAl3_gen_10778_relaxed__1,4.181818181818182,1.9917183909278766
CrystalLLM-with-sg,formula_Li2LaCeGa2_gen_1737_relaxed__1_relaxed.cif,-0.0014640242,-5.392333859970679e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2LaCeGa2_gen_1737_relaxed__1_relaxed.cif,-0.40253133,Li2LaCeGa2_gen_1737_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_LiCe3S4_gen_1507_relaxed__1_relaxed.cif,0.0009385869,-8.924255465062512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCe3S4_gen_1507_relaxed__1_relaxed.cif,-1.9460325,LiCe3S4_gen_1507_relaxed__1,4.5,5.049752469181039
CrystalLLM-with-sg,formula_Li2Pr3(Ga2Ag)2_gen_1935_relaxed__1_relaxed.cif,-0.0015783682,-1.453922369326576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Pr3(Ga2Ag)2_gen_1935_relaxed__1_relaxed.cif,-0.4507593,Li2Pr3(Ga2Ag)2_gen_1935_relaxed__1,3.272727272727273,2.3390327873215653
CrystalLLM-with-sg,formula_Li8S7_gen_6476_relaxed__1_relaxed.cif,0.99776554,-0.0575234907522581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li8S7_gen_6476_relaxed__1_relaxed.cif,-1.2019727,Li8S7_gen_6476_relaxed__1,2.7333333333333334,1.6519348924485158
CrystalLLM-with-sg,formula_Li3Mg5Tl2_gen_6704_relaxed__1_relaxed.cif,-0.00046128035,-6.499318996131118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Mg5Tl2_gen_6704_relaxed__1_relaxed.cif,-0.20647383,Li3Mg5Tl2_gen_6704_relaxed__1,8.1875,0.3903123748998999
CrystalLLM-with-sg,formula_LaCu2Ni3_gen_2722_relaxed__1_relaxed.cif,-0.00038323924,-9.6525819750871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCu2Ni3_gen_2722_relaxed__1_relaxed.cif,-0.2709171,LaCu2Ni3_gen_2722_relaxed__1,9.0,4.123105625617661
CrystalLLM-with-sg,formula_LiCd3InSn_gen_11888_relaxed__1_relaxed.cif,0.0005316511,-4.9739915190403415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCd3InSn_gen_11888_relaxed__1_relaxed.cif,-0.15801731,LiCd3InSn_gen_11888_relaxed__1,9.4,1.8547236990991407
CrystalLLM-with-sg,formula_LaBe2GeN_gen_6652_relaxed__1_relaxed.cif,-0.0013386272,-10.471562687137858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaBe2GeN_gen_6652_relaxed__1_relaxed.cif,-0.75233936,LaBe2GeN_gen_6652_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Li2YErSe4_gen_11754_relaxed__1_relaxed.cif,0.99915814,-11.812325322365364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2YErSe4_gen_11754_relaxed__1_relaxed.cif,-1.4871922,Li2YErSe4_gen_11754_relaxed__1,2.25,1.479019945774904
CrystalLLM-with-sg,formula_LiEu2Ga_gen_8486_relaxed__1_relaxed.cif,-0.0010247566,-2.0462748508885205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEu2Ga_gen_8486_relaxed__1_relaxed.cif,-0.05600129,LiEu2Ga_gen_8486_relaxed__1,4.0,4.546060565661952
CrystalLLM-with-sg,formula_LaHoInAg_gen_11313_relaxed__1_relaxed.cif,-0.00028298795,-1.4762970704878566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaHoInAg_gen_11313_relaxed__1_relaxed.cif,-0.30668533,LaHoInAg_gen_11313_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li4Mg2InHg_gen_6937_relaxed__1_relaxed.cif,-0.001831118,-3.350178660528408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Mg2InHg_gen_6937_relaxed__1_relaxed.cif,-0.17044455,Li4Mg2InHg_gen_6937_relaxed__1,5.2,3.4292856398964497
CrystalLLM-with-sg,formula_LiCaGe2Ir_gen_2555_relaxed__1_relaxed.cif,4.664436e-05,-1.8041038848646624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaGe2Ir_gen_2555_relaxed__1_relaxed.cif,-0.47529435,LiCaGe2Ir_gen_2555_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaZn2_gen_2581_relaxed__1_relaxed.cif,-0.0012387484,-0.7604670293544222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaZn2_gen_2581_relaxed__1_relaxed.cif,-0.33502156,LaZn2_gen_2581_relaxed__1,4.666666666666667,2.3570226039551585
CrystalLLM-with-sg,formula_LiInAu2_gen_11368_relaxed__1_relaxed.cif,-0.0015939847,-0.4561432987462871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiInAu2_gen_11368_relaxed__1_relaxed.cif,-0.40117633,LiInAu2_gen_11368_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_LaGa4NiPt2_gen_10323_relaxed__1_relaxed.cif,-0.0015433617,-2.270205742590546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaGa4NiPt2_gen_10323_relaxed__1_relaxed.cif,-0.24549162,LaGa4NiPt2_gen_10323_relaxed__1,2.6666666666666665,2.4267032964268394
CrystalLLM-with-sg,formula_Li3(AlAu2)5_gen_5711_relaxed__1_relaxed.cif,-0.0009116605,-0.0010828149191602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3(AlAu2)5_gen_5711_relaxed__1_relaxed.cif,-0.4294444,Li3(AlAu2)5_gen_5711_relaxed__1,7.333333333333333,1.9720265943665387
CrystalLLM-with-sg,formula_LaNiH6Rh_gen_10739_relaxed__1_relaxed.cif,0.00066804513,-27.022363144162792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNiH6Rh_gen_10739_relaxed__1_relaxed.cif,-0.2718244,LaNiH6Rh_gen_10739_relaxed__1,2.727272727272727,3.249920533039905
CrystalLLM-with-sg,formula_LaAl5Ni2_gen_11504_relaxed__1_relaxed.cif,-0.0006731823,-6.475484750214169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAl5Ni2_gen_11504_relaxed__1_relaxed.cif,0.5706588,LaAl5Ni2_gen_11504_relaxed__1,1.4285714285714286,0.4948716593053935
CrystalLLM-with-sg,formula_La8Tl2Ru_gen_882_relaxed__1_relaxed.cif,-0.00090572983,-0.4565703423025865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Tl2Ru_gen_882_relaxed__1_relaxed.cif,-0.32658598,La8Tl2Ru_gen_882_relaxed__1,2.25,1.0897247358851685
CrystalLLM-with-sg,formula_LaDyMgCd_gen_7295_relaxed__1_relaxed.cif,0.0007984638,-0.8761192195056565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDyMgCd_gen_7295_relaxed__1_relaxed.cif,-0.2296115,LaDyMgCd_gen_7295_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LaAgSe2_gen_6062_relaxed__1_relaxed.cif,0.42048493,-1.6611619733655378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAgSe2_gen_6062_relaxed__1_relaxed.cif,-1.2056414,LaAgSe2_gen_6062_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_LiCa2Er3(CuTe4)2_gen_5922_relaxed__1_relaxed.cif,0.0009600036,-0.0426387090574248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa2Er3(CuTe4)2_gen_5922_relaxed__1_relaxed.cif,-1.2881829,LiCa2Er3(CuTe4)2_gen_5922_relaxed__1,5.25,1.1989578808281798
CrystalLLM-with-sg,formula_LiIn2F6_gen_6235_relaxed__1_relaxed.cif,1.0006251,-0.2657169131955103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiIn2F6_gen_6235_relaxed__1_relaxed.cif,-2.8790517,LiIn2F6_gen_6235_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiGe(SbPd4)2_gen_10649_relaxed__1_relaxed.cif,-0.0008617714,-6.572362428629675e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGe(SbPd4)2_gen_10649_relaxed__1_relaxed.cif,-0.6401033,LiGe(SbPd4)2_gen_10649_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2SmPt3_gen_11611_relaxed__1_relaxed.cif,-0.0020304583,-1.330047685195487e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2SmPt3_gen_11611_relaxed__1_relaxed.cif,-0.801026,Li2SmPt3_gen_11611_relaxed__1,8.666666666666666,2.494438257849294
CrystalLLM-with-sg,formula_Li2Cd3In2_gen_11367_relaxed__1_relaxed.cif,-0.004458025,-2.059771468215841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cd3In2_gen_11367_relaxed__1_relaxed.cif,-0.08110445,Li2Cd3In2_gen_11367_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_LiCeSe2_gen_483_relaxed__1_relaxed.cif,0.99871767,-8.091557568913874e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeSe2_gen_483_relaxed__1_relaxed.cif,-1.8433412,LiCeSe2_gen_483_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li6MgGe_gen_1463_relaxed__1_relaxed.cif,1.0274351e-05,-0.3429263409390777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6MgGe_gen_1463_relaxed__1_relaxed.cif,-0.2865541,Li6MgGe_gen_1463_relaxed__1,7.333333333333333,1.49071198499986
CrystalLLM-with-sg,formula_Li2DyPt3_gen_5716_relaxed__1_relaxed.cif,-0.002075024,-1.044052055980318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2DyPt3_gen_5716_relaxed__1_relaxed.cif,-0.87725747,Li2DyPt3_gen_5716_relaxed__1,8.333333333333334,4.189935029992179
CrystalLLM-with-sg,formula_Li2SnAu_gen_11566_relaxed__1_relaxed.cif,-0.0006322935,-7.313135297069735e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2SnAu_gen_11566_relaxed__1_relaxed.cif,-0.54419774,Li2SnAu_gen_11566_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li2ScPd3_gen_8888_relaxed__1_relaxed.cif,-0.0014059991,-2.4132028462859725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2ScPd3_gen_8888_relaxed__1_relaxed.cif,-0.47185844,Li2ScPd3_gen_8888_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Li2SiIr_gen_10936_relaxed__1_relaxed.cif,-0.0010860413,-7.534173742959583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2SiIr_gen_10936_relaxed__1_relaxed.cif,0.42426118,Li2SiIr_gen_10936_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiCuTeO4_gen_3931_relaxed__1_relaxed.cif,0.99836075,-0.166452997802443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCuTeO4_gen_3931_relaxed__1_relaxed.cif,-1.3579845,LiCuTeO4_gen_3931_relaxed__1,2.4285714285714284,0.7284313590846836
CrystalLLM-with-sg,formula_LiGaSn_gen_75_relaxed__1_relaxed.cif,0.0015023611,-0.0850887792218538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGaSn_gen_75_relaxed__1_relaxed.cif,-0.26251477,LiGaSn_gen_75_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaTmMg2_gen_9910_relaxed__1_relaxed.cif,-0.0007467568,-2.234551129555291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTmMg2_gen_9910_relaxed__1_relaxed.cif,0.3414754,LaTmMg2_gen_9910_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_LiAl2Ag_gen_9020_relaxed__1_relaxed.cif,-0.0017837472,-0.2231581449155992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAl2Ag_gen_9020_relaxed__1_relaxed.cif,-0.24278755,LiAl2Ag_gen_9020_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaTb3Er_gen_6832_relaxed__1_relaxed.cif,-0.00024346635,-0.1258143397225855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb3Er_gen_6832_relaxed__1_relaxed.cif,0.02058819,LaTb3Er_gen_6832_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaSi3Pt_gen_7611_relaxed__1_relaxed.cif,0.0004682839,-4.562505056829959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSi3Pt_gen_7611_relaxed__1_relaxed.cif,-0.38136202,LaSi3Pt_gen_7611_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_LaNiBC_gen_2359_relaxed__1_relaxed.cif,-0.0010568649,8.131006407753505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNiBC_gen_2359_relaxed__1_relaxed.cif,-0.37474465,LaNiBC_gen_2359_relaxed__1,2.75,1.7853571071357126
CrystalLLM-with-sg,formula_LaPrAgHg_gen_5981_relaxed__1_relaxed.cif,-0.0012254417,-5.40828796463687e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrAgHg_gen_5981_relaxed__1_relaxed.cif,-0.35488558,LaPrAgHg_gen_5981_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2Cd6Hg5_gen_5712_relaxed__1_relaxed.cif,-0.0026281774,-0.1746498330550822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cd6Hg5_gen_5712_relaxed__1_relaxed.cif,-0.12831724,Li2Cd6Hg5_gen_5712_relaxed__1,9.0,1.6583123951777
CrystalLLM-with-sg,formula_LaCeAs4_gen_10561_relaxed__1_relaxed.cif,-0.00055193156,-7.093096470898156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCeAs4_gen_10561_relaxed__1_relaxed.cif,-1.0293503,LaCeAs4_gen_10561_relaxed__1,3.6666666666666665,3.091206165165235
CrystalLLM-with-sg,formula_La6Ho3ErIn2_gen_3437_relaxed__1_relaxed.cif,-0.000108510256,-0.5729074090132004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Ho3ErIn2_gen_3437_relaxed__1_relaxed.cif,-0.4074002,La6Ho3ErIn2_gen_3437_relaxed__1,5.818181818181818,1.526623238522424
CrystalLLM-with-sg,formula_LiCa(NbN2)2_gen_6376_relaxed__1_relaxed.cif,1.0000128,-0.0178870126406058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa(NbN2)2_gen_6376_relaxed__1_relaxed.cif,-1.1826988,LiCa(NbN2)2_gen_6376_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_LiDy2(ScS2)3_gen_7421_relaxed__1_relaxed.cif,0.0007198006,-3.28850616262218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDy2(ScS2)3_gen_7421_relaxed__1_relaxed.cif,-1.88534,LiDy2(ScS2)3_gen_7421_relaxed__1,2.5714285714285716,1.0497813183356477
CrystalLLM-with-sg,formula_LiCd3PdAu_gen_11829_relaxed__1_relaxed.cif,-0.0054579824,-0.9322819327517026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCd3PdAu_gen_11829_relaxed__1_relaxed.cif,-0.25932068,LiCd3PdAu_gen_11829_relaxed__1,5.0,2.7386127875258306
CrystalLLM-with-sg,formula_LaCe(NdRu)2_gen_11659_relaxed__1_relaxed.cif,-0.001231268,-0.2029426758509738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCe(NdRu)2_gen_11659_relaxed__1_relaxed.cif,-0.2792876,LaCe(NdRu)2_gen_11659_relaxed__1,2.2,1.5362291495737217
CrystalLLM-with-sg,formula_Li3Tm2Pd7_gen_7305_relaxed__1_relaxed.cif,-0.0022276826,-2.0983367340907737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Tm2Pd7_gen_7305_relaxed__1_relaxed.cif,-0.5855521,Li3Tm2Pd7_gen_7305_relaxed__1,5.75,0.9682458365518543
CrystalLLM-with-sg,formula_Li2LaCd_gen_8727_relaxed__1_relaxed.cif,0.00010417402,-3.968639535730755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2LaCd_gen_8727_relaxed__1_relaxed.cif,0.038601935,Li2LaCd_gen_8727_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li3SnAs2_gen_11700_relaxed__1_relaxed.cif,0.0006141998,-0.4801980631953928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3SnAs2_gen_11700_relaxed__1_relaxed.cif,-0.54970753,Li3SnAs2_gen_11700_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Li3Fe2NiO6_gen_10492_relaxed__1_relaxed.cif,0.9985237,-2.688236357272956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Fe2NiO6_gen_10492_relaxed__1_relaxed.cif,-1.496331,Li3Fe2NiO6_gen_10492_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Li(ErOs)2_gen_10160_relaxed__1_relaxed.cif,-0.0013426133,-1.3915860932366544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(ErOs)2_gen_10160_relaxed__1_relaxed.cif,-0.23930934,Li(ErOs)2_gen_10160_relaxed__1,3.6,2.2449944320643644
CrystalLLM-with-sg,formula_La6Si2SeCl3_gen_2509_relaxed__1_relaxed.cif,1.0000942,-1.3905487343386465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Si2SeCl3_gen_2509_relaxed__1_relaxed.cif,-2.5236897,La6Si2SeCl3_gen_2509_relaxed__1,4.75,1.299038105676658
CrystalLLM-with-sg,formula_Li4TmMg2_gen_4052_relaxed__1_relaxed.cif,-0.0009772219,-7.03680436246286e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4TmMg2_gen_4052_relaxed__1_relaxed.cif,0.037865624,Li4TmMg2_gen_4052_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li3MgAg2_gen_7384_relaxed__1_relaxed.cif,-0.00094311684,-0.0090364342985474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3MgAg2_gen_7384_relaxed__1_relaxed.cif,-0.21649499,Li3MgAg2_gen_7384_relaxed__1,11.6,0.6633249580710799
CrystalLLM-with-sg,formula_Li2TaPbO6_gen_4874_relaxed__1_relaxed.cif,-0.003975667,-0.1268393085258298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2TaPbO6_gen_4874_relaxed__1_relaxed.cif,-2.1168742,Li2TaPbO6_gen_4874_relaxed__1,2.1818181818181817,1.33608531424537
CrystalLLM-with-sg,formula_Li2Nd3Zn_gen_10023_relaxed__1_relaxed.cif,-0.0021343008,-3.50984646380499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Nd3Zn_gen_10023_relaxed__1_relaxed.cif,0.60590935,Li2Nd3Zn_gen_10023_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-with-sg,formula_Li7Au6_gen_8994_relaxed__1_relaxed.cif,-0.004040912,-1.140154565852051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li7Au6_gen_8994_relaxed__1_relaxed.cif,-0.5266315,Li7Au6_gen_8994_relaxed__1,6.285714285714286,1.8294640678379568
CrystalLLM-with-sg,formula_Li3(HoTl)2_gen_3490_relaxed__1_relaxed.cif,-0.0017697811,-0.2407121967987066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3(HoTl)2_gen_3490_relaxed__1_relaxed.cif,-0.17919908,Li3(HoTl)2_gen_3490_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li3Mg_gen_9712_relaxed__1_relaxed.cif,0.000938043,-6.0885622622978905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Mg_gen_9712_relaxed__1_relaxed.cif,0.11087555,Li3Mg_gen_9712_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_LaNdTm_gen_279_relaxed__1_relaxed.cif,-0.00017951056,-0.6090495825759258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdTm_gen_279_relaxed__1_relaxed.cif,0.02016832,LaNdTm_gen_279_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiCd_gen_6406_relaxed__1_relaxed.cif,-0.0036968663,-1.2692806288697825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCd_gen_6406_relaxed__1_relaxed.cif,-0.23240927,LiCd_gen_6406_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiCdHg2_gen_5620_relaxed__1_relaxed.cif,-0.0031559356,-1.3085675224815518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCdHg2_gen_5620_relaxed__1_relaxed.cif,-0.08780996,LiCdHg2_gen_5620_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li(Ti3Se2)2_gen_1859_relaxed__1_relaxed.cif,-0.0014510341,-0.0860444333126268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(Ti3Se2)2_gen_1859_relaxed__1_relaxed.cif,-1.277542,Li(Ti3Se2)2_gen_1859_relaxed__1,4.571428571428571,0.7284313590846836
CrystalLLM-with-sg,formula_LaGe2IrRu_gen_9950_relaxed__1_relaxed.cif,-0.0013358444,-4.718797812737238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaGe2IrRu_gen_9950_relaxed__1_relaxed.cif,0.4219921,LaGe2IrRu_gen_9950_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_Li(Tb4Tl)2_gen_3261_relaxed__1_relaxed.cif,-0.0012032501,-1.2182683459018688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(Tb4Tl)2_gen_3261_relaxed__1_relaxed.cif,-0.08712038,Li(Tb4Tl)2_gen_3261_relaxed__1,4.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_LiCdF3_gen_11406_relaxed__1_relaxed.cif,0.9966049,-6.553828817365562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCdF3_gen_11406_relaxed__1_relaxed.cif,-2.561567,LiCdF3_gen_11406_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Li2Hg3Pb_gen_157_relaxed__1_relaxed.cif,-0.004232332,-8.79304429041007e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Hg3Pb_gen_157_relaxed__1_relaxed.cif,-0.2589006,Li2Hg3Pb_gen_157_relaxed__1,7.0,1.9148542155126762
CrystalLLM-with-sg,formula_Li2Tb2Tl2Cd_gen_6415_relaxed__1_relaxed.cif,-0.00042374805,-5.724984954526189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Tb2Tl2Cd_gen_6415_relaxed__1_relaxed.cif,-0.2541393,Li2Tb2Tl2Cd_gen_6415_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaPrGa2Pd5_gen_7375_relaxed__1_relaxed.cif,-0.00044988468,-7.693692745224089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrGa2Pd5_gen_7375_relaxed__1_relaxed.cif,-0.8399619,LaPrGa2Pd5_gen_7375_relaxed__1,6.666666666666667,5.395471352079548
CrystalLLM-with-sg,formula_LaErRh2_gen_3809_relaxed__1_relaxed.cif,-0.0011488348,-0.5540277428570582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaErRh2_gen_3809_relaxed__1_relaxed.cif,-0.83813286,LaErRh2_gen_3809_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2CuPd6_gen_1907_relaxed__1_relaxed.cif,-0.00026910752,-0.031836137830515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CuPd6_gen_1907_relaxed__1_relaxed.cif,-0.24627528,Li2CuPd6_gen_1907_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiLaCdIn_gen_8868_relaxed__1_relaxed.cif,-0.0050068498,-1.4316406308326872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLaCdIn_gen_8868_relaxed__1_relaxed.cif,-0.11349647,LiLaCdIn_gen_8868_relaxed__1,1.7142857142857142,1.749635530559413
CrystalLLM-with-sg,formula_Li3InHg2_gen_5008_relaxed__1_relaxed.cif,-0.0036658607,-5.579479356609635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3InHg2_gen_5008_relaxed__1_relaxed.cif,-0.19411549,Li3InHg2_gen_5008_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_LiCdBiAu_gen_11923_relaxed__1_relaxed.cif,-0.0032195784,-262.5578143237262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCdBiAu_gen_11923_relaxed__1_relaxed.cif,0.006047398,LiCdBiAu_gen_11923_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Li2Rh_gen_2336_relaxed__1_relaxed.cif,-0.001189433,-2.340461666455244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Rh_gen_2336_relaxed__1_relaxed.cif,-0.12297019,Li2Rh_gen_2336_relaxed__1,9.0,1.0
CrystalLLM-with-sg,formula_LaEr3Sc2_gen_11334_relaxed__1_relaxed.cif,-0.0011814758,-0.3897049029906954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaEr3Sc2_gen_11334_relaxed__1_relaxed.cif,0.0111016035,LaEr3Sc2_gen_11334_relaxed__1,11.5,0.7637626158259734
CrystalLLM-with-sg,formula_Li5Al3Pd4_gen_8702_relaxed__1_relaxed.cif,-0.001595661,-6.10559819760383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Al3Pd4_gen_8702_relaxed__1_relaxed.cif,-0.5702744,Li5Al3Pd4_gen_8702_relaxed__1,5.181818181818182,2.790183500585965
CrystalLLM-with-sg,formula_LiHoScRh_gen_7185_relaxed__1_relaxed.cif,-0.0016110875,-1.9419538892257064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHoScRh_gen_7185_relaxed__1_relaxed.cif,-0.08734789,LiHoScRh_gen_7185_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li2CaLu_gen_9430_relaxed__1_relaxed.cif,-0.002547074,-4.276464886290307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaLu_gen_9430_relaxed__1_relaxed.cif,-0.022364154,Li2CaLu_gen_9430_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LaPr4Sm3Se8_gen_3526_relaxed__1_relaxed.cif,-0.00023480505,-1.3007388077212886e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr4Sm3Se8_gen_3526_relaxed__1_relaxed.cif,-2.0736766,LaPr4Sm3Se8_gen_3526_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiCuSeF_gen_1328_relaxed__1_relaxed.cif,0.49997002,-0.4591387380599322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCuSeF_gen_1328_relaxed__1_relaxed.cif,-1.7266254,LiCuSeF_gen_1328_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Li2CaAu2_gen_11792_relaxed__1_relaxed.cif,-0.001993753,-1.120845733067218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaAu2_gen_11792_relaxed__1_relaxed.cif,-0.5960792,Li2CaAu2_gen_11792_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_LiLa2GaN_gen_3144_relaxed__1_relaxed.cif,-0.0020692348,4.1580603143809614e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2GaN_gen_3144_relaxed__1_relaxed.cif,-0.8745563,LiLa2GaN_gen_3144_relaxed__1,4.0,4.0
CrystalLLM-with-sg,formula_LaTb2ErSe6_gen_4339_relaxed__1_relaxed.cif,0.99932563,-2.9378528165405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb2ErSe6_gen_4339_relaxed__1_relaxed.cif,-1.8945092,LaTb2ErSe6_gen_4339_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_LiAlHg2_gen_9846_relaxed__1_relaxed.cif,-0.002495464,-0.0667505798637561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAlHg2_gen_9846_relaxed__1_relaxed.cif,-0.19687521,LiAlHg2_gen_9846_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-with-sg,formula_Li2InF4_gen_11617_relaxed__1_relaxed.cif,0.0009974688,-1.3015562083772542e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2InF4_gen_11617_relaxed__1_relaxed.cif,-2.7023935,Li2InF4_gen_11617_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Li5Mg_gen_7983_relaxed__1_relaxed.cif,-0.0019942746,-2.750883025569259e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Mg_gen_7983_relaxed__1_relaxed.cif,0.0005723983,Li5Mg_gen_7983_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiAg2Sb_gen_2909_relaxed__1_relaxed.cif,0.00010577589,-1.0896107262877449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAg2Sb_gen_2909_relaxed__1_relaxed.cif,-0.2655291,LiAg2Sb_gen_2909_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiAg2Pt_gen_8768_relaxed__1_relaxed.cif,-0.0042785592,-3.068598705736956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAg2Pt_gen_8768_relaxed__1_relaxed.cif,-0.15629244,LiAg2Pt_gen_8768_relaxed__1,5.5,0.5
CrystalLLM-with-sg,formula_LaPr3Hf_gen_11076_relaxed__1_relaxed.cif,-0.0017986298,-1.7460271052161145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr3Hf_gen_11076_relaxed__1_relaxed.cif,0.23864591,LaPr3Hf_gen_11076_relaxed__1,6.5,3.0413812651491097
CrystalLLM-with-sg,formula_LaBi3Au3O13_gen_8172_relaxed__1_relaxed.cif,0.99867463,-1.433702806937338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaBi3Au3O13_gen_8172_relaxed__1_relaxed.cif,-1.2316816,LaBi3Au3O13_gen_8172_relaxed__1,1.9473684210526316,1.2343199367956392
CrystalLLM-with-sg,formula_Li2CdHRh_gen_5316_relaxed__1_relaxed.cif,-0.002020616,-1.4372534147461894e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CdHRh_gen_5316_relaxed__1_relaxed.cif,-0.26635706,Li2CdHRh_gen_5316_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li2AgAuBr6_gen_8217_relaxed__1_relaxed.cif,0.9987354,-0.5594232345161175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AgAuBr6_gen_8217_relaxed__1_relaxed.cif,-1.0780097,Li2AgAuBr6_gen_8217_relaxed__1,2.2,0.39999999999999997
CrystalLLM-with-sg,formula_LiCaGa3_gen_5392_relaxed__1_relaxed.cif,-0.0027051903,-0.0275537965292427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaGa3_gen_5392_relaxed__1_relaxed.cif,-0.47291225,LiCaGa3_gen_5392_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LaCu_gen_10559_relaxed__1_relaxed.cif,-0.0015415624,-0.50897056563677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCu_gen_10559_relaxed__1_relaxed.cif,-0.15329622,LaCu_gen_10559_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li(La3Tl)2_gen_6539_relaxed__1_relaxed.cif,-0.00084937364,-4.667308588180033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(La3Tl)2_gen_6539_relaxed__1_relaxed.cif,-0.2737145,Li(La3Tl)2_gen_6539_relaxed__1,8.571428571428571,1.9166296949998196
CrystalLLM-with-sg,formula_Li4TbPr3Te8_gen_681_relaxed__1_relaxed.cif,0.9936831,-3.840196820785886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4TbPr3Te8_gen_681_relaxed__1_relaxed.cif,-1.0419772,Li4TbPr3Te8_gen_681_relaxed__1,2.888888888888889,2.6851213274654606
CrystalLLM-with-sg,formula_LaErTe2_gen_2774_relaxed__1_relaxed.cif,-0.00028260797,-364.02315094417054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaErTe2_gen_2774_relaxed__1_relaxed.cif,-2.6939065,LaErTe2_gen_2774_relaxed__1,3.2,4.3999999999999995
CrystalLLM-with-sg,formula_Li2As2RuPt_gen_6487_relaxed__1_relaxed.cif,-0.0020788908,-3.2879830196601545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2As2RuPt_gen_6487_relaxed__1_relaxed.cif,0.019839913,Li2As2RuPt_gen_6487_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Li2Cu_gen_5735_relaxed__1_relaxed.cif,-0.0013139471,-2.081861191886382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cu_gen_5735_relaxed__1_relaxed.cif,-0.047376037,Li2Cu_gen_5735_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_LaDyScCu_gen_4485_relaxed__1_relaxed.cif,-0.00051318854,-1.0817802241162278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDyScCu_gen_4485_relaxed__1_relaxed.cif,-0.251298,LaDyScCu_gen_4485_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_LaZn3_gen_10216_relaxed__1_relaxed.cif,-0.0014518611,-1.6554543333597984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaZn3_gen_10216_relaxed__1_relaxed.cif,-0.3644934,LaZn3_gen_10216_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaTm2Tl3_gen_3419_relaxed__1_relaxed.cif,-0.00014165044,-1.4841326730141349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTm2Tl3_gen_3419_relaxed__1_relaxed.cif,0.082933575,LaTm2Tl3_gen_3419_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_Li2SbPt_gen_6393_relaxed__1_relaxed.cif,-0.0018200949,-2.939082445523964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2SbPt_gen_6393_relaxed__1_relaxed.cif,-0.4807625,Li2SbPt_gen_6393_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2Al2Cd3Hg5_gen_927_relaxed__1_relaxed.cif,-0.002320785,-0.0313508077060728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Al2Cd3Hg5_gen_927_relaxed__1_relaxed.cif,-0.10726468,Li2Al2Cd3Hg5_gen_927_relaxed__1,5.857142857142857,3.270149469217028
CrystalLLM-with-sg,formula_Li6Ca3Hg2_gen_4668_relaxed__1_relaxed.cif,-0.0036982074,-3.076468996410537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6Ca3Hg2_gen_4668_relaxed__1_relaxed.cif,-0.22673,Li6Ca3Hg2_gen_4668_relaxed__1,3.8,1.7204650534085253
CrystalLLM-with-sg,formula_Li3(CePb2)2_gen_878_relaxed__1_relaxed.cif,0.00022223964,-1.29008410163061e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3(CePb2)2_gen_878_relaxed__1_relaxed.cif,-0.37463957,Li3(CePb2)2_gen_878_relaxed__1,6.0,1.5275252316519468
CrystalLLM-with-sg,formula_Li4SeO_gen_8681_relaxed__1_relaxed.cif,0.994758,-6.218726777102669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4SeO_gen_8681_relaxed__1_relaxed.cif,-1.5850649,Li4SeO_gen_8681_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_LaSnN2_gen_11748_relaxed__1_relaxed.cif,0.0053306185,-5.158117135612495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSnN2_gen_11748_relaxed__1_relaxed.cif,-0.5814458,LaSnN2_gen_11748_relaxed__1,2.8,1.9390719429665315
CrystalLLM-with-sg,formula_LiErAl2_gen_8095_relaxed__1_relaxed.cif,-0.0024016798,-5.653049619959768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiErAl2_gen_8095_relaxed__1_relaxed.cif,-0.009586588,LiErAl2_gen_8095_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_LiBeAgF4_gen_265_relaxed__1_relaxed.cif,0.99873805,-0.5427223908432747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiBeAgF4_gen_265_relaxed__1_relaxed.cif,-2.7697017,LiBeAgF4_gen_265_relaxed__1,2.4285714285714284,1.6781914463529615
CrystalLLM-with-sg,formula_LiBiBr4_gen_9887_relaxed__1_relaxed.cif,-0.0012095124,-2.118652644472228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiBiBr4_gen_9887_relaxed__1_relaxed.cif,-1.3615396,LiBiBr4_gen_9887_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_LaH7Ir_gen_3010_relaxed__1_relaxed.cif,0.006082669,-0.1594835463185606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaH7Ir_gen_3010_relaxed__1_relaxed.cif,-0.5266896,LaH7Ir_gen_3010_relaxed__1,2.6666666666666665,3.527668414752788
CrystalLLM-with-sg,formula_LiInCu2_gen_10349_relaxed__1_relaxed.cif,0.0013059378,-2.164032903869411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiInCu2_gen_10349_relaxed__1_relaxed.cif,0.040260404,LiInCu2_gen_10349_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_LaTlIn_gen_4176_relaxed__1_relaxed.cif,0.00042757764,-0.4452300590466856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTlIn_gen_4176_relaxed__1_relaxed.cif,-0.43133843,LaTlIn_gen_4176_relaxed__1,7.25,3.766629793329841
CrystalLLM-with-sg,formula_Li(AgAu)2_gen_8488_relaxed__1_relaxed.cif,-0.00078351796,-2.194808253912071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(AgAu)2_gen_8488_relaxed__1_relaxed.cif,-0.21476367,Li(AgAu)2_gen_8488_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Li6ZnHg_gen_1047_relaxed__1_relaxed.cif,-0.0040852427,-1.398879257456083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6ZnHg_gen_1047_relaxed__1_relaxed.cif,-0.21404627,Li6ZnHg_gen_1047_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Li(GaSi)2_gen_9125_relaxed__1_relaxed.cif,0.00045955554,-6.436217069662868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(GaSi)2_gen_9125_relaxed__1_relaxed.cif,-0.15587883,Li(GaSi)2_gen_9125_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_LaYPb2_gen_8492_relaxed__1_relaxed.cif,-0.00088917837,-1.4680551535376944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaYPb2_gen_8492_relaxed__1_relaxed.cif,0.5591831,LaYPb2_gen_8492_relaxed__1,5.6,1.2
CrystalLLM-with-sg,formula_LaMgAu3_gen_9183_relaxed__1_relaxed.cif,-9.305775e-05,-0.4503698378723652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaMgAu3_gen_9183_relaxed__1_relaxed.cif,-0.74228144,LaMgAu3_gen_9183_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li5Ag2Au_gen_4436_relaxed__1_relaxed.cif,-0.0029722191,-4.545600129641462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Ag2Au_gen_4436_relaxed__1_relaxed.cif,-0.33930504,Li5Ag2Au_gen_4436_relaxed__1,7.75,3.491060010942235
CrystalLLM-with-sg,formula_Li2CaInAg2_gen_2236_relaxed__1_relaxed.cif,-0.0020508282,-0.4486419759821867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaInAg2_gen_2236_relaxed__1_relaxed.cif,-0.312493,Li2CaInAg2_gen_2236_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li11Ca4H5_gen_8067_relaxed__1_relaxed.cif,-0.0024439022,-0.0312043216986863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li11Ca4H5_gen_8067_relaxed__1_relaxed.cif,-0.21811931,Li11Ca4H5_gen_8067_relaxed__1,3.0625,0.899218410621135
CrystalLLM-with-sg,formula_Li2Mg_gen_818_relaxed__1_relaxed.cif,-0.003269963,-2.52438998937314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mg_gen_818_relaxed__1_relaxed.cif,0.004405722,Li2Mg_gen_818_relaxed__1,4.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_LiCeAg2_gen_11240_relaxed__1_relaxed.cif,-0.0011782609,-0.9132002284122864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeAg2_gen_11240_relaxed__1_relaxed.cif,-0.21018656,LiCeAg2_gen_11240_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_LiBiTeS_gen_6959_relaxed__1_relaxed.cif,0.9972199,-5.707368963676798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiBiTeS_gen_6959_relaxed__1_relaxed.cif,-0.9045234,LiBiTeS_gen_6959_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_La7Pr3Ru2_gen_690_relaxed__1_relaxed.cif,-0.0011020228,-0.0343541213509483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La7Pr3Ru2_gen_690_relaxed__1_relaxed.cif,-0.298662,La7Pr3Ru2_gen_690_relaxed__1,2.1818181818181817,1.02851895445316
CrystalLLM-with-sg,formula_LiLa2P3Rh4_gen_10166_relaxed__1_relaxed.cif,0.00077736005,-1.5525410903540584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2P3Rh4_gen_10166_relaxed__1_relaxed.cif,-1.1914506,LiLa2P3Rh4_gen_10166_relaxed__1,3.75,1.6393596310755
CrystalLLM-with-sg,formula_Li2LaYTl2_gen_7468_relaxed__1_relaxed.cif,-0.0006218925,-2.4859547112066216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2LaYTl2_gen_7468_relaxed__1_relaxed.cif,-0.18674752,Li2LaYTl2_gen_7468_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_Li2NiPbN_gen_6516_relaxed__1_relaxed.cif,-0.0015713498,-3.570614800609074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2NiPbN_gen_6516_relaxed__1_relaxed.cif,-0.30474013,Li2NiPbN_gen_6516_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_Li2Cd2GeAu2_gen_5416_relaxed__1_relaxed.cif,-0.0022183843,-0.8228753912926876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cd2GeAu2_gen_5416_relaxed__1_relaxed.cif,-0.2469877,Li2Cd2GeAu2_gen_5416_relaxed__1,8.5,2.0615528128088303
CrystalLLM-with-sg,formula_Li3Pr2Ag11Hg2_gen_2625_relaxed__1_relaxed.cif,-0.0024405755,-0.0102271284430014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Pr2Ag11Hg2_gen_2625_relaxed__1_relaxed.cif,-0.19415137,Li3Pr2Ag11Hg2_gen_2625_relaxed__1,7.117647058823529,1.9668533526235867
CrystalLLM-with-sg,formula_Li3Er3TiS8_gen_1656_relaxed__1_relaxed.cif,0.0007732734,-4.493890159993316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Er3TiS8_gen_1656_relaxed__1_relaxed.cif,-1.0377332,Li3Er3TiS8_gen_1656_relaxed__1,4.25,4.351723796382303
CrystalLLM-with-sg,formula_Li5Mg2Si_gen_647_relaxed__1_relaxed.cif,2.7790666e-06,-5.202072613334478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Mg2Si_gen_647_relaxed__1_relaxed.cif,0.10719794,Li5Mg2Si_gen_647_relaxed__1,2.75,0.9682458365518543
CrystalLLM-with-sg,formula_LaSnAu_gen_978_relaxed__1_relaxed.cif,-4.6301633e-05,-0.3020579382563464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSnAu_gen_978_relaxed__1_relaxed.cif,-0.8386315,LaSnAu_gen_978_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li3TaTe4_gen_4194_relaxed__1_relaxed.cif,0.9966017,-9.400565622560272e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3TaTe4_gen_4194_relaxed__1_relaxed.cif,-0.9543364,Li3TaTe4_gen_4194_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Li5Ca2Au5_gen_11306_relaxed__1_relaxed.cif,-0.0035793968,-0.0137704517530937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Ca2Au5_gen_11306_relaxed__1_relaxed.cif,-0.59976304,Li5Ca2Au5_gen_11306_relaxed__1,9.25,2.2407216099581255
CrystalLLM-with-sg,formula_Li(PdO2)3_gen_5957_relaxed__1_relaxed.cif,-0.0021749213,-0.1181468640075143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(PdO2)3_gen_5957_relaxed__1_relaxed.cif,-1.0587311,Li(PdO2)3_gen_5957_relaxed__1,3.5555555555555554,0.6849348892187751
CrystalLLM-with-sg,formula_LaTmInHg_gen_2564_relaxed__1_relaxed.cif,-0.00091420487,-1.7406838068206183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTmInHg_gen_2564_relaxed__1_relaxed.cif,-0.37970394,LaTmInHg_gen_2564_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_Li4CaAg_gen_2940_relaxed__1_relaxed.cif,0.0034879893,-3.092864218264311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4CaAg_gen_2940_relaxed__1_relaxed.cif,-0.10693751,Li4CaAg_gen_2940_relaxed__1,5.333333333333333,1.6329931618554518
CrystalLLM-with-sg,formula_Li2NiBi5O12_gen_9378_relaxed__1_relaxed.cif,0.060116187,-0.2812651192493485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2NiBi5O12_gen_9378_relaxed__1_relaxed.cif,-1.3092681,Li2NiBi5O12_gen_9378_relaxed__1,2.4,1.1575836902790226
CrystalLLM-with-sg,formula_Li2Eu(AgAs)2_gen_7815_relaxed__1_relaxed.cif,0.0003512837,-1.7010310565184077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Eu(AgAs)2_gen_7815_relaxed__1_relaxed.cif,-0.36327443,Li2Eu(AgAs)2_gen_7815_relaxed__1,2.6666666666666665,2.4267032964268394
CrystalLLM-with-sg,formula_Li3Ge3Au4_gen_8134_relaxed__1_relaxed.cif,-0.0009606853,-1.012366176255238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Ge3Au4_gen_8134_relaxed__1_relaxed.cif,-0.25588185,Li3Ge3Au4_gen_8134_relaxed__1,7.4,1.2
CrystalLLM-with-sg,formula_LiFeRh2_gen_5888_relaxed__1_relaxed.cif,-0.0006287694,-4.996785627653853e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiFeRh2_gen_5888_relaxed__1_relaxed.cif,-0.14261922,LiFeRh2_gen_5888_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li3Tb2Cu7_gen_5749_relaxed__1_relaxed.cif,-0.0015763901,-2.711882488045557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Tb2Cu7_gen_5749_relaxed__1_relaxed.cif,-0.08004921,Li3Tb2Cu7_gen_5749_relaxed__1,6.181818181818182,1.9917183909278766
CrystalLLM-with-sg,formula_LiCdSn_gen_5200_relaxed__1_relaxed.cif,0.00401162,-2.8911935031822864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCdSn_gen_5200_relaxed__1_relaxed.cif,-0.07297762,LiCdSn_gen_5200_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Li9Ga7_gen_11267_relaxed__1_relaxed.cif,-0.0032934546,-0.3923340629788388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li9Ga7_gen_11267_relaxed__1_relaxed.cif,-0.2971705,Li9Ga7_gen_11267_relaxed__1,6.923076923076923,1.1409536133993328
CrystalLLM-with-sg,formula_LiErAgAu_gen_958_relaxed__1_relaxed.cif,-0.0020158514,-3.594664831623022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiErAgAu_gen_958_relaxed__1_relaxed.cif,0.4606603,LiErAgAu_gen_958_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li(Nd5Cd4)2_gen_9680_relaxed__1_relaxed.cif,-0.0002431795,-0.04140353058979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(Nd5Cd4)2_gen_9680_relaxed__1_relaxed.cif,-0.30199078,Li(Nd5Cd4)2_gen_9680_relaxed__1,5.333333333333333,1.4142135623730951
CrystalLLM-with-sg,formula_LiCa3Ni_gen_4363_relaxed__1_relaxed.cif,0.0001850687,-1.232564115601887e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa3Ni_gen_4363_relaxed__1_relaxed.cif,0.017903969,LiCa3Ni_gen_4363_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Li6Pr2Au3_gen_7886_relaxed__1_relaxed.cif,-0.0028624088,-8.904380535069458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6Pr2Au3_gen_7886_relaxed__1_relaxed.cif,-0.42991054,Li6Pr2Au3_gen_7886_relaxed__1,4.909090909090909,2.7453943400984544
CrystalLLM-with-sg,formula_LaNd2ScS4_gen_3218_relaxed__1_relaxed.cif,0.99721,-3.966933261747007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd2ScS4_gen_3218_relaxed__1_relaxed.cif,-2.1140692,LaNd2ScS4_gen_3218_relaxed__1,2.5,1.5811388300841898
CrystalLLM-with-sg,formula_Li5BiAu_gen_2593_relaxed__1_relaxed.cif,0.014768986,-7.191380620210274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5BiAu_gen_2593_relaxed__1_relaxed.cif,-0.3847819,Li5BiAu_gen_2593_relaxed__1,4.285714285714286,2.3733211036908783
CrystalLLM-with-sg,formula_LiCd6Ag2Au_gen_6440_relaxed__1_relaxed.cif,-0.0021563247,-0.021345451867935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCd6Ag2Au_gen_6440_relaxed__1_relaxed.cif,-0.25680214,LiCd6Ag2Au_gen_6440_relaxed__1,7.4,1.42828568570857
CrystalLLM-with-sg,formula_Li3(CaCd7)2_gen_10449_relaxed__1_relaxed.cif,-0.0016758181,-7.649930526373916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3(CaCd7)2_gen_10449_relaxed__1_relaxed.cif,-0.26661006,Li3(CaCd7)2_gen_10449_relaxed__1,5.315789473684211,1.974911898873023
CrystalLLM-with-sg,formula_Li3CaAu_gen_5762_relaxed__1_relaxed.cif,0.96228504,-0.8493667369687579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3CaAu_gen_5762_relaxed__1_relaxed.cif,-0.31079972,Li3CaAu_gen_5762_relaxed__1,3.2,1.4696938456699067
CrystalLLM-with-sg,formula_Li9Mg2Al_gen_6818_relaxed__1_relaxed.cif,-0.0009101257,-3.2080443281497053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li9Mg2Al_gen_6818_relaxed__1_relaxed.cif,-0.042695373,Li9Mg2Al_gen_6818_relaxed__1,10.0,2.756809750418044
CrystalLLM-with-sg,formula_LaPrH2_gen_2556_relaxed__1_relaxed.cif,-0.0002130121,-22.80392110637208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrH2_gen_2556_relaxed__1_relaxed.cif,-0.30369014,LaPrH2_gen_2556_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Li3Y(ZrSe3)2_gen_7736_relaxed__1_relaxed.cif,1.0018077,-12.485752092107912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Y(ZrSe3)2_gen_7736_relaxed__1_relaxed.cif,-1.2226778,Li3Y(ZrSe3)2_gen_7736_relaxed__1,2.5714285714285716,1.9166296949998196
CrystalLLM-with-sg,formula_Li2Tl3Sn2Br11_gen_8132_relaxed__1_relaxed.cif,0.99951994,-0.380092621051293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Tl3Sn2Br11_gen_8132_relaxed__1_relaxed.cif,-1.1541855,Li2Tl3Sn2Br11_gen_8132_relaxed__1,2.4444444444444446,1.2120791238484128
CrystalLLM-with-sg,formula_Li4Bi3SbS8_gen_655_relaxed__1_relaxed.cif,0.99940085,-0.7651224745042585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Bi3SbS8_gen_655_relaxed__1_relaxed.cif,-0.87126565,Li4Bi3SbS8_gen_655_relaxed__1,2.5555555555555554,1.3425606637327303
CrystalLLM-with-sg,formula_Li2PrSn3_gen_6292_relaxed__1_relaxed.cif,0.00090403855,4.096413298869199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2PrSn3_gen_6292_relaxed__1_relaxed.cif,-0.5252562,Li2PrSn3_gen_6292_relaxed__1,6.5,2.140872096444188
CrystalLLM-with-sg,formula_LaDy3(TmP3)2_gen_2557_relaxed__1_relaxed.cif,-0.00060849637,-4.340634886805862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDy3(TmP3)2_gen_2557_relaxed__1_relaxed.cif,-1.2139428,LaDy3(TmP3)2_gen_2557_relaxed__1,5.333333333333333,1.3743685418725535
CrystalLLM-with-sg,formula_LaHgAu2_gen_1238_relaxed__1_relaxed.cif,-7.4356794e-05,-0.5838225033425692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaHgAu2_gen_1238_relaxed__1_relaxed.cif,-0.62126994,LaHgAu2_gen_1238_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_LiAl2PbO4_gen_2636_relaxed__1_relaxed.cif,0.9994956,-1.6398022689184737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAl2PbO4_gen_2636_relaxed__1_relaxed.cif,-1.9251766,LiAl2PbO4_gen_2636_relaxed__1,2.6,0.48989794855663565
CrystalLLM-with-sg,formula_LiAlOsW_gen_11808_relaxed__1_relaxed.cif,0.001478862,-5.057262352266972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAlOsW_gen_11808_relaxed__1_relaxed.cif,1.0903943,LiAlOsW_gen_11808_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li13Ca7_gen_5816_relaxed__1_relaxed.cif,-0.003344696,-1.576367772974708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li13Ca7_gen_5816_relaxed__1_relaxed.cif,0.026156232,Li13Ca7_gen_5816_relaxed__1,5.833333333333333,2.6404965862924765
CrystalLLM-with-sg,formula_Li3Sb2Au3_gen_365_relaxed__1_relaxed.cif,-0.0037880838,-5.560304074974767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Sb2Au3_gen_365_relaxed__1_relaxed.cif,-0.42254108,Li3Sb2Au3_gen_365_relaxed__1,6.125,3.4437443284889775
CrystalLLM-with-sg,formula_Li3CaHg2_gen_1939_relaxed__1_relaxed.cif,-0.0027675144,-0.0251193330870645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3CaHg2_gen_1939_relaxed__1_relaxed.cif,-0.35088164,Li3CaHg2_gen_1939_relaxed__1,6.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_LiEu2V2SbS7_gen_3317_relaxed__1_relaxed.cif,-0.00056982785,-1.715763690141176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEu2V2SbS7_gen_3317_relaxed__1_relaxed.cif,-1.3510201,LiEu2V2SbS7_gen_3317_relaxed__1,2.75,1.6393596310755
CrystalLLM-with-sg,formula_Li2Mg5Au3_gen_9022_relaxed__1_relaxed.cif,-0.0013940036,-1.600685349453854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mg5Au3_gen_9022_relaxed__1_relaxed.cif,-0.5349095,Li2Mg5Au3_gen_9022_relaxed__1,4.461538461538462,1.9851519847021446
CrystalLLM-with-sg,formula_LiHo(NiAs)2_gen_1443_relaxed__1_relaxed.cif,-0.0011820123,-1.7452690104188826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHo(NiAs)2_gen_1443_relaxed__1_relaxed.cif,-0.7993245,LiHo(NiAs)2_gen_1443_relaxed__1,7.666666666666667,3.2998316455372216
CrystalLLM-with-sg,formula_LaOs2C(ClO4)2_gen_10994_relaxed__1_relaxed.cif,1.0104223,-0.1905382387241442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaOs2C(ClO4)2_gen_10994_relaxed__1_relaxed.cif,-1.4177164,LaOs2C(ClO4)2_gen_10994_relaxed__1,1.4285714285714286,0.9035079029052514
CrystalLLM-with-sg,formula_LaPr4Nd6Cd_gen_10247_relaxed__1_relaxed.cif,0.00015448034,-0.0240657559995563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr4Nd6Cd_gen_10247_relaxed__1_relaxed.cif,-0.38091695,LaPr4Nd6Cd_gen_10247_relaxed__1,7.25,0.82915619758885
CrystalLLM-with-sg,formula_LaTb6Pr_gen_9021_relaxed__1_relaxed.cif,-0.00029115006,-2.26912701818412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb6Pr_gen_9021_relaxed__1_relaxed.cif,0.51481915,LaTb6Pr_gen_9021_relaxed__1,4.888888888888889,2.0245407953653998
CrystalLLM-with-sg,formula_Li2Tl3In3Br8_gen_9013_relaxed__1_relaxed.cif,0.99811566,-0.0507802348499105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Tl3In3Br8_gen_9013_relaxed__1_relaxed.cif,-1.0775666,Li2Tl3In3Br8_gen_9013_relaxed__1,2.7777777777777777,1.314684396244359
CrystalLLM-with-sg,formula_LaZrOs_gen_9631_relaxed__1_relaxed.cif,-0.0006975755,-1.19396671107528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaZrOs_gen_9631_relaxed__1_relaxed.cif,0.013532788,LaZrOs_gen_9631_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_LiCa3(ErSe3)2_gen_851_relaxed__1_relaxed.cif,0.9997574,-7.26089509143109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa3(ErSe3)2_gen_851_relaxed__1_relaxed.cif,-1.4443481,LiCa3(ErSe3)2_gen_851_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Li2BeGeO4_gen_9537_relaxed__1_relaxed.cif,0.9963684,-14.000171845099086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2BeGeO4_gen_9537_relaxed__1_relaxed.cif,-2.5450876,Li2BeGeO4_gen_9537_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_LiCaPb6_gen_1354_relaxed__1_relaxed.cif,-0.0018600076,-0.4767285319758643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaPb6_gen_1354_relaxed__1_relaxed.cif,-0.16029996,LiCaPb6_gen_1354_relaxed__1,8.0,3.122498999199199
CrystalLLM-with-sg,formula_Li2AgPb_gen_8190_relaxed__1_relaxed.cif,-0.00083916634,-8.557156567411394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AgPb_gen_8190_relaxed__1_relaxed.cif,-0.06783578,Li2AgPb_gen_8190_relaxed__1,10.285714285714286,0.6998542122237652
CrystalLLM-with-sg,formula_Li2Yb4Pd2Rh_gen_8201_relaxed__1_relaxed.cif,-0.0016581491,-0.6692127189193953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Yb4Pd2Rh_gen_8201_relaxed__1_relaxed.cif,-0.46190447,Li2Yb4Pd2Rh_gen_8201_relaxed__1,7.111111111111111,1.286204100310025
CrystalLLM-with-sg,formula_Li3Mg3Ir4_gen_9034_relaxed__1_relaxed.cif,-0.0003347844,-1.16158181738411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Mg3Ir4_gen_9034_relaxed__1_relaxed.cif,-0.27823782,Li3Mg3Ir4_gen_9034_relaxed__1,5.222222222222222,1.7497795275581802
CrystalLLM-with-sg,formula_LaDy3_gen_7042_relaxed__1_relaxed.cif,-0.00067877397,-0.9109480247117128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDy3_gen_7042_relaxed__1_relaxed.cif,0.023963973,LaDy3_gen_7042_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaCeS2N_gen_811_relaxed__1_relaxed.cif,0.99735904,-21.005664038616505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCeS2N_gen_811_relaxed__1_relaxed.cif,-1.8789829,LaCeS2N_gen_811_relaxed__1,2.5,1.2583057392117916
CrystalLLM-with-sg,formula_Li2HgGe2_gen_2127_relaxed__1_relaxed.cif,-0.00077936426,-1.0831971440384132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2HgGe2_gen_2127_relaxed__1_relaxed.cif,-0.18216734,Li2HgGe2_gen_2127_relaxed__1,4.8,1.4696938456699067
CrystalLLM-with-sg,formula_Li2Pr2Sc4BeO11_gen_8145_relaxed__1_relaxed.cif,0.99937046,-0.0849180038984154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Pr2Sc4BeO11_gen_8145_relaxed__1_relaxed.cif,-2.9238122,Li2Pr2Sc4BeO11_gen_8145_relaxed__1,2.2,1.0295630140987
CrystalLLM-with-sg,formula_LaBPt4_gen_9719_relaxed__1_relaxed.cif,-0.0016694888,-8.437464529712229e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaBPt4_gen_9719_relaxed__1_relaxed.cif,-0.8222563,LaBPt4_gen_9719_relaxed__1,5.0,4.358898943540674
CrystalLLM-with-sg,formula_Li2La2MgC2IO12_gen_9721_relaxed__1_relaxed.cif,0.9990457,-0.2518137639595865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2La2MgC2IO12_gen_9721_relaxed__1_relaxed.cif,-2.279354,Li2La2MgC2IO12_gen_9721_relaxed__1,2.3157894736842106,1.4528603938781326
CrystalLLM-with-sg,formula_Li2V5O11_gen_5814_relaxed__1_relaxed.cif,0.9988384,-0.2513311981987827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2V5O11_gen_5814_relaxed__1_relaxed.cif,-2.2702901,Li2V5O11_gen_5814_relaxed__1,2.3684210526315788,1.1337189067651587
CrystalLLM-with-sg,formula_LiIn6Hg13_gen_11019_relaxed__1_relaxed.cif,-0.0028115995,-0.0715724187504031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiIn6Hg13_gen_11019_relaxed__1_relaxed.cif,-0.05620788,LiIn6Hg13_gen_11019_relaxed__1,6.777777777777778,1.511274500970605
CrystalLLM-with-sg,formula_LiGa4Ag2Ru_gen_3787_relaxed__1_relaxed.cif,0.0030555613,-1.2205146933876647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGa4Ag2Ru_gen_3787_relaxed__1_relaxed.cif,-0.23739953,LiGa4Ag2Ru_gen_3787_relaxed__1,3.142857142857143,1.355261854357877
CrystalLLM-with-sg,formula_LaNd3(YAs3)2_gen_2939_relaxed__1_relaxed.cif,-0.0006200522,-0.0027513422790433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd3(YAs3)2_gen_2939_relaxed__1_relaxed.cif,-1.1226875,LaNd3(YAs3)2_gen_2939_relaxed__1,3.25,1.1989578808281798
CrystalLLM-with-sg,formula_Li2Tl5CuOF11_gen_8814_relaxed__1_relaxed.cif,1.0009416,-0.1652536359297163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Tl5CuOF11_gen_8814_relaxed__1_relaxed.cif,-2.109968,Li2Tl5CuOF11_gen_8814_relaxed__1,2.235294117647059,1.5157763207911912
CrystalLLM-with-sg,formula_Li5(MgZn)4_gen_1285_relaxed__1_relaxed.cif,-0.0014703721,-2.274877061590764e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5(MgZn)4_gen_1285_relaxed__1_relaxed.cif,-0.098314025,Li5(MgZn)4_gen_1285_relaxed__1,7.25,2.5860201081971503
CrystalLLM-with-sg,formula_LiCeSm5Ru3_gen_6240_relaxed__1_relaxed.cif,-0.00073125213,-0.3102348679524127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeSm5Ru3_gen_6240_relaxed__1_relaxed.cif,-0.2202492,LiCeSm5Ru3_gen_6240_relaxed__1,3.9,1.7
CrystalLLM-with-sg,formula_Li6Ag_gen_11137_relaxed__1_relaxed.cif,-0.00019108132,-1.0865898399524673e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6Ag_gen_11137_relaxed__1_relaxed.cif,-0.17249027,Li6Ag_gen_11137_relaxed__1,11.333333333333334,0.74535599249993
CrystalLLM-with-sg,formula_Li2TlHg7_gen_9396_relaxed__1_relaxed.cif,-0.0026248358,-1.1206953842869785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2TlHg7_gen_9396_relaxed__1_relaxed.cif,-0.13329552,Li2TlHg7_gen_9396_relaxed__1,4.571428571428571,3.2450904833144425
CrystalLLM-with-sg,formula_Li2Y3ErSe6_gen_2515_relaxed__1_relaxed.cif,-0.00073284283,-1.243117612630967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Y3ErSe6_gen_2515_relaxed__1_relaxed.cif,-1.5047144,Li2Y3ErSe6_gen_2515_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li3Zn5Hg2_gen_3553_relaxed__1_relaxed.cif,-0.001975201,-4.750240730423521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Zn5Hg2_gen_3553_relaxed__1_relaxed.cif,-0.19468048,Li3Zn5Hg2_gen_3553_relaxed__1,6.285714285714286,4.333071682315172
CrystalLLM-with-sg,formula_LaCuBr_gen_4840_relaxed__1_relaxed.cif,0.0030751638,-1.034613054753035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCuBr_gen_4840_relaxed__1_relaxed.cif,-1.0829957,LaCuBr_gen_4840_relaxed__1,5.0,3.605551275463989
CrystalLLM-with-sg,formula_LaTbGeS_gen_402_relaxed__1_relaxed.cif,0.00070992485,-1.8493014361589049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbGeS_gen_402_relaxed__1_relaxed.cif,-1.5879374,LaTbGeS_gen_402_relaxed__1,5.25,2.947456530637899
CrystalLLM-with-sg,formula_LiCu2BiSe4_gen_11153_relaxed__1_relaxed.cif,-0.003482435,-4.48062879022799,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCu2BiSe4_gen_11153_relaxed__1_relaxed.cif,-0.29660073,LiCu2BiSe4_gen_11153_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li10Tl3Bi2Pb5_gen_7852_relaxed__1_relaxed.cif,0.001255013,-0.2140041695859942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li10Tl3Bi2Pb5_gen_7852_relaxed__1_relaxed.cif,-0.26192516,Li10Tl3Bi2Pb5_gen_7852_relaxed__1,5.705882352941177,1.902466073976027
CrystalLLM-with-sg,formula_Li3Dy3Au2_gen_6166_relaxed__1_relaxed.cif,-0.0020442866,-1.7784946275918991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Dy3Au2_gen_6166_relaxed__1_relaxed.cif,-0.41820893,Li3Dy3Au2_gen_6166_relaxed__1,6.0,1.9364916731037085
CrystalLLM-with-sg,formula_Li2EuPH2_gen_3964_relaxed__1_relaxed.cif,-0.0012760311,1.1472172644852185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2EuPH2_gen_3964_relaxed__1_relaxed.cif,-0.71689355,Li2EuPH2_gen_3964_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Li2Dy4AlS8_gen_4503_relaxed__1_relaxed.cif,0.99660873,-4.269763664310768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Dy4AlS8_gen_4503_relaxed__1_relaxed.cif,-1.5227275,Li2Dy4AlS8_gen_4503_relaxed__1,3.8,1.16619037896906
CrystalLLM-with-sg,formula_LaNiSn5_gen_5704_relaxed__1_relaxed.cif,0.00026832893,-1.548995992394444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNiSn5_gen_5704_relaxed__1_relaxed.cif,-0.08764328,LaNiSn5_gen_5704_relaxed__1,7.714285714285714,1.0301575072754257
CrystalLLM-with-sg,formula_LiLa2Tl_gen_1890_relaxed__1_relaxed.cif,-0.0009664446,1.500075174756906e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2Tl_gen_1890_relaxed__1_relaxed.cif,-0.25054795,LiLa2Tl_gen_1890_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiEuTmIn_gen_7766_relaxed__1_relaxed.cif,-0.0025124252,-3.268632726408718e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEuTmIn_gen_7766_relaxed__1_relaxed.cif,-0.07398509,LiEuTmIn_gen_7766_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiCu2Ni_gen_8283_relaxed__1_relaxed.cif,-0.0010372996,-2.796372601219614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCu2Ni_gen_8283_relaxed__1_relaxed.cif,-0.006310284,LiCu2Ni_gen_8283_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_LiDy3_gen_10037_relaxed__1_relaxed.cif,-0.0015356354,-1.3544178986704777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDy3_gen_10037_relaxed__1_relaxed.cif,0.13031009,LiDy3_gen_10037_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Li4Ho3Ge4_gen_3596_relaxed__1_relaxed.cif,-0.0010666698,-5.600276130456875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Ho3Ge4_gen_3596_relaxed__1_relaxed.cif,-0.58010846,Li4Ho3Ge4_gen_3596_relaxed__1,4.0,2.0816659994661326
CrystalLLM-with-sg,formula_LaNdErHg_gen_1940_relaxed__1_relaxed.cif,-0.0009519905,-0.03117230204755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdErHg_gen_1940_relaxed__1_relaxed.cif,-0.15979764,LaNdErHg_gen_1940_relaxed__1,4.4,3.1368774282716245
CrystalLLM-with-sg,formula_Li8La_gen_5940_relaxed__1_relaxed.cif,-0.002170667,-0.9847052337841088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li8La_gen_5940_relaxed__1_relaxed.cif,0.16198921,Li8La_gen_5940_relaxed__1,8.0,3.286335345030997
CrystalLLM-with-sg,formula_Li4Cu5Se7_gen_7401_relaxed__1_relaxed.cif,0.9976808,-0.4036224787679975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Cu5Se7_gen_7401_relaxed__1_relaxed.cif,-0.7544699,Li4Cu5Se7_gen_7401_relaxed__1,2.9375,0.8267972847076845
CrystalLLM-with-sg,formula_LaPr2Dy2Ho_gen_2835_relaxed__1_relaxed.cif,-0.00063275173,-0.0461163241632277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr2Dy2Ho_gen_2835_relaxed__1_relaxed.cif,0.028421894,LaPr2Dy2Ho_gen_2835_relaxed__1,6.857142857142857,3.313546715640915
CrystalLLM-with-sg,formula_LaPrIr2_gen_10793_relaxed__1_relaxed.cif,-0.00063144416,2.5248564039274066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrIr2_gen_10793_relaxed__1_relaxed.cif,-0.72689867,LaPrIr2_gen_10793_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_LaMgPd2_gen_4421_relaxed__1_relaxed.cif,0.000109784305,-1.4025903817569874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaMgPd2_gen_4421_relaxed__1_relaxed.cif,-0.69643414,LaMgPd2_gen_4421_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaNd2SmDy2_gen_3562_relaxed__1_relaxed.cif,-0.00058915466,-1.9126110454926928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd2SmDy2_gen_3562_relaxed__1_relaxed.cif,0.7066337,LaNd2SmDy2_gen_3562_relaxed__1,5.0,2.449489742783178
CrystalLLM-with-sg,formula_Li3Zr2TiSe6_gen_11775_relaxed__1_relaxed.cif,0.000985764,-4.519878610260498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Zr2TiSe6_gen_11775_relaxed__1_relaxed.cif,-0.9426609,Li3Zr2TiSe6_gen_11775_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_LaYNb2O8_gen_8170_relaxed__1_relaxed.cif,0.0692121,-11.100413119213997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaYNb2O8_gen_8170_relaxed__1_relaxed.cif,-2.7853549,LaYNb2O8_gen_8170_relaxed__1,4.444444444444445,3.402976184691901
CrystalLLM-with-sg,formula_LaSmY2_gen_11427_relaxed__1_relaxed.cif,-0.00025595352,-0.9416964550184308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSmY2_gen_11427_relaxed__1_relaxed.cif,0.091881305,LaSmY2_gen_11427_relaxed__1,7.0,0.7071067811865476
CrystalLLM-with-sg,formula_Li2HgPb_gen_8563_relaxed__1_relaxed.cif,-0.0018843263,-0.454847996787554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2HgPb_gen_8563_relaxed__1_relaxed.cif,-0.26965657,Li2HgPb_gen_8563_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_LiCeZnSn_gen_4185_relaxed__1_relaxed.cif,-0.00035546347,-4.000508809873047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeZnSn_gen_4185_relaxed__1_relaxed.cif,0.39907846,LiCeZnSn_gen_4185_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2PrCdPd4_gen_1517_relaxed__1_relaxed.cif,-0.0016693734,-2.367214730721144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2PrCdPd4_gen_1517_relaxed__1_relaxed.cif,-0.33509636,Li2PrCdPd4_gen_1517_relaxed__1,4.0,6.985699678629192
CrystalLLM-with-sg,formula_LiCl2_gen_10875_relaxed__1_relaxed.cif,0.9998449,-1.7851288368608595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCl2_gen_10875_relaxed__1_relaxed.cif,-1.5418639,LiCl2_gen_10875_relaxed__1,2.6666666666666665,1.0540925533894598
CrystalLLM-with-sg,formula_LiErHg2_gen_10094_relaxed__1_relaxed.cif,-0.0025972873,7.65852840647412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiErHg2_gen_10094_relaxed__1_relaxed.cif,-0.44994092,LiErHg2_gen_10094_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiAlPt_gen_7052_relaxed__1_relaxed.cif,-0.0028673485,-4.7789734009216944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAlPt_gen_7052_relaxed__1_relaxed.cif,-0.54485136,LiAlPt_gen_7052_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiAl2Zn3_gen_1054_relaxed__1_relaxed.cif,-0.0020670816,-1.1247670918381433e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAl2Zn3_gen_1054_relaxed__1_relaxed.cif,-0.15281305,LiAl2Zn3_gen_1054_relaxed__1,7.818181818181818,1.4658650451451907
CrystalLLM-with-sg,formula_Li2Cd(SnHg)4_gen_1733_relaxed__1_relaxed.cif,-0.0023332536,-0.1457219070123483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cd(SnHg)4_gen_1733_relaxed__1_relaxed.cif,-0.15650728,Li2Cd(SnHg)4_gen_1733_relaxed__1,5.8,2.1354156504062622
CrystalLLM-with-sg,formula_LiCaCd2_gen_9234_relaxed__1_relaxed.cif,-0.0040781945,-6.412836580336418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaCd2_gen_9234_relaxed__1_relaxed.cif,-0.32018155,LiCaCd2_gen_9234_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_LaHg_gen_11275_relaxed__1_relaxed.cif,-0.0019316599,3.2556361198535685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaHg_gen_11275_relaxed__1_relaxed.cif,-0.4715664,LaHg_gen_11275_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaAsRh_gen_6966_relaxed__1_relaxed.cif,-0.00036578998,-0.2956474725343736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAsRh_gen_6966_relaxed__1_relaxed.cif,-1.0195128,LaAsRh_gen_6966_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Li3CuAg2F6_gen_9033_relaxed__1_relaxed.cif,1.001126,-0.3793385733235147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3CuAg2F6_gen_9033_relaxed__1_relaxed.cif,-2.3337476,Li3CuAg2F6_gen_9033_relaxed__1,2.75,0.82915619758885
CrystalLLM-with-sg,formula_Li2EuGe_gen_1702_relaxed__1_relaxed.cif,0.001380343,7.537078110405259e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2EuGe_gen_1702_relaxed__1_relaxed.cif,-0.45721576,Li2EuGe_gen_1702_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La8Al3Pd_gen_11604_relaxed__1_relaxed.cif,-5.6371093e-05,-0.7919042874108296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Al3Pd_gen_11604_relaxed__1_relaxed.cif,-0.58955854,La8Al3Pd_gen_11604_relaxed__1,3.5833333333333335,1.8465433171800283
CrystalLLM-with-sg,formula_LaWO4_gen_5723_relaxed__1_relaxed.cif,-0.0003470704,-0.5575778321582836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaWO4_gen_5723_relaxed__1_relaxed.cif,-1.5653286,LaWO4_gen_5723_relaxed__1,2.25,0.4330127018922193
CrystalLLM-with-sg,formula_LiIn3Ni_gen_10855_relaxed__1_relaxed.cif,-0.0018545873,-3.619584037620063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiIn3Ni_gen_10855_relaxed__1_relaxed.cif,0.010584146,LiIn3Ni_gen_10855_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_La9Nd4Dy3_gen_11430_relaxed__1_relaxed.cif,-0.00056230277,-0.3627858158717467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La9Nd4Dy3_gen_11430_relaxed__1_relaxed.cif,0.024169073,La9Nd4Dy3_gen_11430_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiEuAg_gen_436_relaxed__1_relaxed.cif,-0.0023992434,-1.1259146255824086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEuAg_gen_436_relaxed__1_relaxed.cif,-0.24545959,LiEuAg_gen_436_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_LaCdIn_gen_6657_relaxed__1_relaxed.cif,-0.0009022504,-0.0231947281981775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCdIn_gen_6657_relaxed__1_relaxed.cif,-0.3795796,LaCdIn_gen_6657_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_LaPrAgIr_gen_6252_relaxed__1_relaxed.cif,-0.0013989918,-0.4709272132428914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrAgIr_gen_6252_relaxed__1_relaxed.cif,-0.3101182,LaPrAgIr_gen_6252_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiGa2AgHg_gen_8615_relaxed__1_relaxed.cif,-0.0010678098,-0.2511932460657181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGa2AgHg_gen_8615_relaxed__1_relaxed.cif,-0.15355402,LiGa2AgHg_gen_8615_relaxed__1,8.6,1.3564659966250536
CrystalLLM-with-sg,formula_La8CoPt4Au3_gen_7687_relaxed__1_relaxed.cif,-0.0008921474,-8.95849864328998e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8CoPt4Au3_gen_7687_relaxed__1_relaxed.cif,-0.6608292,La8CoPt4Au3_gen_7687_relaxed__1,4.444444444444445,2.3147407395555177
CrystalLLM-with-sg,formula_LaTb(ScHg)2_gen_1646_relaxed__1_relaxed.cif,-0.0021955334,-1.9038367409619528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb(ScHg)2_gen_1646_relaxed__1_relaxed.cif,-0.3026716,LaTb(ScHg)2_gen_1646_relaxed__1,5.166666666666667,1.674979270186815
CrystalLLM-with-sg,formula_Li2Be2Au5_gen_5648_relaxed__1_relaxed.cif,-0.0019235909,-0.7140859515848902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Be2Au5_gen_5648_relaxed__1_relaxed.cif,-0.32160637,Li2Be2Au5_gen_5648_relaxed__1,6.222222222222222,1.6850834320114558
CrystalLLM-with-sg,formula_LaBRh3_gen_8352_relaxed__1_relaxed.cif,-0.0015277751,-2.001351520318755e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaBRh3_gen_8352_relaxed__1_relaxed.cif,-0.761842,LaBRh3_gen_8352_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_LiCeF4_gen_7206_relaxed__1_relaxed.cif,0.0021240897,-5.022459160323462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeF4_gen_7206_relaxed__1_relaxed.cif,-2.8855627,LiCeF4_gen_7206_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2PrAlPd4_gen_1667_relaxed__1_relaxed.cif,-0.00212989,-3.721236095131621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2PrAlPd4_gen_1667_relaxed__1_relaxed.cif,-0.47821945,Li2PrAlPd4_gen_1667_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Li4Y3ScTe8_gen_9367_relaxed__1_relaxed.cif,-0.0008087754,-1.034757734848282e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Y3ScTe8_gen_9367_relaxed__1_relaxed.cif,-1.0764362,Li4Y3ScTe8_gen_9367_relaxed__1,6.25,3.418698582794336
CrystalLLM-with-sg,formula_La6MgHg3_gen_11241_relaxed__1_relaxed.cif,-0.0012492985,-0.019400374506468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6MgHg3_gen_11241_relaxed__1_relaxed.cif,-0.4277231,La6MgHg3_gen_11241_relaxed__1,4.428571428571429,1.953542047311049
CrystalLLM-with-sg,formula_LaPr2SmDy4_gen_5385_relaxed__1_relaxed.cif,-0.0009402782,-1.916043557681592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr2SmDy4_gen_5385_relaxed__1_relaxed.cif,0.15927511,LaPr2SmDy4_gen_5385_relaxed__1,5.666666666666667,2.6246692913372702
CrystalLLM-with-sg,formula_LaNd3Y4_gen_7846_relaxed__1_relaxed.cif,-4.4751912e-05,-0.7578834668614647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd3Y4_gen_7846_relaxed__1_relaxed.cif,0.051482663,LaNd3Y4_gen_7846_relaxed__1,8.4,1.3564659966250536
CrystalLLM-with-sg,formula_Li2CeSi3_gen_5025_relaxed__1_relaxed.cif,-0.00027311593,-5.926078757836506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CeSi3_gen_5025_relaxed__1_relaxed.cif,-0.0027122796,Li2CeSi3_gen_5025_relaxed__1,4.6,1.8547236990991407
CrystalLLM-with-sg,formula_LiCaLaGa_gen_11318_relaxed__1_relaxed.cif,-0.0020769946,-2.4617060420570294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaLaGa_gen_11318_relaxed__1_relaxed.cif,-0.46456388,LiCaLaGa_gen_11318_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2Nd5Ge3_gen_450_relaxed__1_relaxed.cif,-0.0009335689,-9.622609379543997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Nd5Ge3_gen_450_relaxed__1_relaxed.cif,-0.75197864,Li2Nd5Ge3_gen_450_relaxed__1,3.8,2.227105745132009
CrystalLLM-with-sg,formula_LiCe(NiAs)2_gen_2271_relaxed__1_relaxed.cif,-0.0009856708,-1.121713256729475e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCe(NiAs)2_gen_2271_relaxed__1_relaxed.cif,-0.8028619,LiCe(NiAs)2_gen_2271_relaxed__1,6.666666666666667,2.6874192494328497
CrystalLLM-with-sg,formula_LaDyEr2_gen_9047_relaxed__1_relaxed.cif,-0.00033468753,-0.4215216250561575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDyEr2_gen_9047_relaxed__1_relaxed.cif,0.031521887,LaDyEr2_gen_9047_relaxed__1,5.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_Li10CaCd2_gen_10126_relaxed__1_relaxed.cif,-0.0028310604,-2.9026708493818805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li10CaCd2_gen_10126_relaxed__1_relaxed.cif,-0.10154098,Li10CaCd2_gen_10126_relaxed__1,4.888888888888889,3.7548322774924
CrystalLLM-with-sg,formula_LiGeI3_gen_9933_relaxed__1_relaxed.cif,1.0000519,-0.2539675412674897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGeI3_gen_9933_relaxed__1_relaxed.cif,-0.7230674,LiGeI3_gen_9933_relaxed__1,2.1818181818181817,0.7158188976374373
CrystalLLM-with-sg,formula_Li2HgH2Pd_gen_10956_relaxed__1_relaxed.cif,-0.001578629,-0.8161015688084032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2HgH2Pd_gen_10956_relaxed__1_relaxed.cif,-0.383525,Li2HgH2Pd_gen_10956_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Li2Mg(CdPd)2_gen_10751_relaxed__1_relaxed.cif,-0.0014968403,-1.2016259574469916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mg(CdPd)2_gen_10751_relaxed__1_relaxed.cif,-0.36459115,Li2Mg(CdPd)2_gen_10751_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2Y(InAg)2_gen_5398_relaxed__1_relaxed.cif,0.00014016032,-0.565420113828097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Y(InAg)2_gen_5398_relaxed__1_relaxed.cif,-0.36246216,Li2Y(InAg)2_gen_5398_relaxed__1,6.0,2.390457218668787
CrystalLLM-with-sg,formula_Li2Mn(NiO3)2_gen_8833_relaxed__1_relaxed.cif,0.00038045645,-6.906320389087914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mn(NiO3)2_gen_8833_relaxed__1_relaxed.cif,-1.6056406,Li2Mn(NiO3)2_gen_8833_relaxed__1,3.3333333333333335,0.9428090415820632
CrystalLLM-with-sg,formula_La8Ni3AuI4_gen_10231_relaxed__1_relaxed.cif,-7.849559e-05,-0.510883152636581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Ni3AuI4_gen_10231_relaxed__1_relaxed.cif,-0.78190243,La8Ni3AuI4_gen_10231_relaxed__1,3.111111111111111,2.078698548207745
CrystalLLM-with-sg,formula_Li4HgPb5_gen_6747_relaxed__1_relaxed.cif,-0.0027604103,-0.0202349577776248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4HgPb5_gen_6747_relaxed__1_relaxed.cif,-0.24583457,Li4HgPb5_gen_6747_relaxed__1,4.866666666666666,3.2221455929585523
CrystalLLM-with-sg,formula_Li2La2In_gen_11595_relaxed__1_relaxed.cif,-0.0016780123,-4.06742293239937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2La2In_gen_11595_relaxed__1_relaxed.cif,0.014443472,Li2La2In_gen_11595_relaxed__1,3.7142857142857144,2.1852940772540506
CrystalLLM-with-sg,formula_LiBiSe2_gen_6991_relaxed__1_relaxed.cif,-0.00089609623,-2.483603714741937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiBiSe2_gen_6991_relaxed__1_relaxed.cif,-0.16029851,LiBiSe2_gen_6991_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_LaNd3(HoSe3)2_gen_6033_relaxed__1_relaxed.cif,-0.00012936816,-9.454740480267906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd3(HoSe3)2_gen_6033_relaxed__1_relaxed.cif,-1.8114002,LaNd3(HoSe3)2_gen_6033_relaxed__1,3.4285714285714284,1.3997084244475302
CrystalLLM-with-sg,formula_LiCa2Cd_gen_9176_relaxed__1_relaxed.cif,-0.003030248,-1.0982149198476996e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa2Cd_gen_9176_relaxed__1_relaxed.cif,-0.20227462,LiCa2Cd_gen_9176_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li(TmAu)2_gen_5847_relaxed__1_relaxed.cif,-0.00055065006,-7.460000424196111e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(TmAu)2_gen_5847_relaxed__1_relaxed.cif,-0.7180413,Li(TmAu)2_gen_5847_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_LaNiGe3_gen_4273_relaxed__1_relaxed.cif,-0.0004937351,-8.018129210093277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNiGe3_gen_4273_relaxed__1_relaxed.cif,-0.4611152,LaNiGe3_gen_4273_relaxed__1,3.6,2.154065922853802
CrystalLLM-with-sg,formula_Li2LaAu2_gen_11796_relaxed__1_relaxed.cif,-0.0013808794,-2.694401850782872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2LaAu2_gen_11796_relaxed__1_relaxed.cif,-0.661795,Li2LaAu2_gen_11796_relaxed__1,5.083333333333333,2.2157893000513886
CrystalLLM-with-sg,formula_LaTbRh2_gen_1538_relaxed__1_relaxed.cif,-0.0013214312,-0.8812419167166413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbRh2_gen_1538_relaxed__1_relaxed.cif,-0.7949312,LaTbRh2_gen_1538_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaTbY2_gen_6434_relaxed__1_relaxed.cif,-0.0003912598,-0.0666538789167804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbY2_gen_6434_relaxed__1_relaxed.cif,0.051810697,LaTbY2_gen_6434_relaxed__1,6.75,3.665719574653795
CrystalLLM-with-sg,formula_Li2(TbTm)5_gen_6552_relaxed__1_relaxed.cif,-0.0022940934,-0.9269398277077936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2(TbTm)5_gen_6552_relaxed__1_relaxed.cif,0.039419875,Li2(TbTm)5_gen_6552_relaxed__1,5.428571428571429,2.498979383505129
CrystalLLM-with-sg,formula_LaTb2NdY2_gen_1861_relaxed__1_relaxed.cif,-0.00075846165,-2.281381914982423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb2NdY2_gen_1861_relaxed__1_relaxed.cif,-0.055896863,LaTb2NdY2_gen_1861_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_La8(RuPb)3_gen_6060_relaxed__1_relaxed.cif,-0.0009440072,-1.2419478644737787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8(RuPb)3_gen_6060_relaxed__1_relaxed.cif,-0.33686408,La8(RuPb)3_gen_6060_relaxed__1,2.8181818181818183,1.33608531424537
CrystalLLM-with-sg,formula_LiCe2TmSe4_gen_10935_relaxed__1_relaxed.cif,0.9996011,-9.389337891548225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCe2TmSe4_gen_10935_relaxed__1_relaxed.cif,-1.8993843,LiCe2TmSe4_gen_10935_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_LaPrHo2_gen_3637_relaxed__1_relaxed.cif,-0.000837028,-1.778870591430505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrHo2_gen_3637_relaxed__1_relaxed.cif,0.51035976,LaPrHo2_gen_3637_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_LaHo2Sn_gen_8003_relaxed__1_relaxed.cif,0.0006704144,-2.9528792482749983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaHo2Sn_gen_8003_relaxed__1_relaxed.cif,-0.45598766,LaHo2Sn_gen_8003_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaErSc2_gen_919_relaxed__1_relaxed.cif,-0.00087435544,-0.1499561614126244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaErSc2_gen_919_relaxed__1_relaxed.cif,0.118792355,LaErSc2_gen_919_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li5CdHgAu_gen_5607_relaxed__1_relaxed.cif,-0.004458729,-0.4282348010230535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5CdHgAu_gen_5607_relaxed__1_relaxed.cif,-0.20564911,Li5CdHgAu_gen_5607_relaxed__1,9.2,0.4
CrystalLLM-with-sg,formula_La6NiRu2Cl3_gen_11083_relaxed__1_relaxed.cif,0.011483669,-5.0596473520778185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6NiRu2Cl3_gen_11083_relaxed__1_relaxed.cif,-1.4601712,La6NiRu2Cl3_gen_11083_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Li5Rh_gen_8223_relaxed__1_relaxed.cif,-0.0026369765,-5.566832844881415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Rh_gen_8223_relaxed__1_relaxed.cif,0.10105553,Li5Rh_gen_8223_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaInNiPb2_gen_11746_relaxed__1_relaxed.cif,-0.0009581931,-0.5583082556194032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaInNiPb2_gen_11746_relaxed__1_relaxed.cif,-0.1432441,LaInNiPb2_gen_11746_relaxed__1,3.6,2.5768197453450252
CrystalLLM-with-sg,formula_LiCaBiH2_gen_4303_relaxed__1_relaxed.cif,0.9990245,-12.134698031849885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaBiH2_gen_4303_relaxed__1_relaxed.cif,-0.54595244,LiCaBiH2_gen_4303_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Li2SnTe3_gen_1119_relaxed__1_relaxed.cif,0.9976393,-0.2755817065011274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2SnTe3_gen_1119_relaxed__1_relaxed.cif,-0.7735846,Li2SnTe3_gen_1119_relaxed__1,3.75,0.7216878364870323
CrystalLLM-with-sg,formula_Li2HPd6_gen_4706_relaxed__1_relaxed.cif,-0.0012870207,-1.2250381785752437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2HPd6_gen_4706_relaxed__1_relaxed.cif,-0.29381117,Li2HPd6_gen_4706_relaxed__1,4.8,4.069397989875161
CrystalLLM-with-sg,formula_La9Tb2Pr3Ho4_gen_5096_relaxed__1_relaxed.cif,-0.0009815842,-0.3068115089349079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La9Tb2Pr3Ho4_gen_5096_relaxed__1_relaxed.cif,0.04814796,La9Tb2Pr3Ho4_gen_5096_relaxed__1,7.25,3.442988043352266
CrystalLLM-with-sg,formula_LaPrTm2_gen_11781_relaxed__1_relaxed.cif,-0.0005601123,-0.4902522317893211,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrTm2_gen_11781_relaxed__1_relaxed.cif,0.016060278,LaPrTm2_gen_11781_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li7TlPb2_gen_11524_relaxed__1_relaxed.cif,0.002313938,-4.169952672584441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li7TlPb2_gen_11524_relaxed__1_relaxed.cif,-0.016088173,Li7TlPb2_gen_11524_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_Li2AlFeO4_gen_7369_relaxed__1_relaxed.cif,0.99854755,-1.750313859640496e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AlFeO4_gen_7369_relaxed__1_relaxed.cif,-2.5200791,Li2AlFeO4_gen_7369_relaxed__1,5.25,0.82915619758885
CrystalLLM-with-sg,formula_LaYPtBr_gen_6021_relaxed__1_relaxed.cif,-0.0010657869,-7.300409451519664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaYPtBr_gen_6021_relaxed__1_relaxed.cif,-1.4639366,LaYPtBr_gen_6021_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Li2Sn4Pd5_gen_11715_relaxed__1_relaxed.cif,0.0020751618,-0.0024313162839518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Sn4Pd5_gen_11715_relaxed__1_relaxed.cif,-0.5812702,Li2Sn4Pd5_gen_11715_relaxed__1,9.666666666666666,1.247219128924647
CrystalLLM-with-sg,formula_LaNiSn3_gen_9725_relaxed__1_relaxed.cif,0.0005608089,-0.7483481928049267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNiSn3_gen_9725_relaxed__1_relaxed.cif,-0.39684415,LaNiSn3_gen_9725_relaxed__1,8.2,3.370459909270543
CrystalLLM-with-sg,formula_Li5AgHg10_gen_7575_relaxed__1_relaxed.cif,-0.0011942089,-3.342180822841538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5AgHg10_gen_7575_relaxed__1_relaxed.cif,-0.10565971,Li5AgHg10_gen_7575_relaxed__1,4.615384615384615,1.688807569238473
CrystalLLM-with-sg,formula_LaInHgPb_gen_6544_relaxed__1_relaxed.cif,0.0004489459,-2.955801133326656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaInHgPb_gen_6544_relaxed__1_relaxed.cif,0.1537945,LaInHgPb_gen_6544_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La8Tl_gen_2843_relaxed__1_relaxed.cif,-0.00041967258,-0.4306368084169036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Tl_gen_2843_relaxed__1_relaxed.cif,-0.20898491,La8Tl_gen_2843_relaxed__1,6.75,1.8540496217739157
CrystalLLM-with-sg,formula_Li3(NdTe2)4_gen_10426_relaxed__1_relaxed.cif,-0.0012194738,-0.1115638284694193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3(NdTe2)4_gen_10426_relaxed__1_relaxed.cif,-1.2435814,Li3(NdTe2)4_gen_10426_relaxed__1,5.142857142857143,3.3135467156409146
CrystalLLM-with-sg,formula_Li4ZrPd3_gen_2735_relaxed__1_relaxed.cif,-0.00026552007,-0.7798954340823954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4ZrPd3_gen_2735_relaxed__1_relaxed.cif,-0.5498173,Li4ZrPd3_gen_2735_relaxed__1,6.571428571428571,3.2450904833144425
CrystalLLM-with-sg,formula_LaPr5Tm2_gen_8734_relaxed__1_relaxed.cif,-0.0006133355,-0.8677681218789557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr5Tm2_gen_8734_relaxed__1_relaxed.cif,0.120185584,LaPr5Tm2_gen_8734_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_Li4MgPb5_gen_7357_relaxed__1_relaxed.cif,-0.0012302175,-2.87818977882772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4MgPb5_gen_7357_relaxed__1_relaxed.cif,-0.043897316,Li4MgPb5_gen_7357_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_LiHo(ScAu2)2_gen_3061_relaxed__1_relaxed.cif,-0.0005466752,-1.0260821805399043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHo(ScAu2)2_gen_3061_relaxed__1_relaxed.cif,-0.29141366,LiHo(ScAu2)2_gen_3061_relaxed__1,4.857142857142857,4.050699108216522
CrystalLLM-with-sg,formula_LiHo4AlO8_gen_7883_relaxed__1_relaxed.cif,1.0005465,-1.051431185777979,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHo4AlO8_gen_7883_relaxed__1_relaxed.cif,-3.4992561,LiHo4AlO8_gen_7883_relaxed__1,2.5,1.2955969390869324
CrystalLLM-with-sg,formula_LiAgAs_gen_5205_relaxed__1_relaxed.cif,0.0008882731,-9.010797486859097e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAgAs_gen_5205_relaxed__1_relaxed.cif,-0.39586318,LiAgAs_gen_5205_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_LiGe2SbSe4_gen_9370_relaxed__1_relaxed.cif,0.9989748,-0.6471925689585966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGe2SbSe4_gen_9370_relaxed__1_relaxed.cif,-0.48586026,LiGe2SbSe4_gen_9370_relaxed__1,2.875,0.5994789404140899
CrystalLLM-with-sg,formula_La6Tb7Ag5_gen_9387_relaxed__1_relaxed.cif,0.00027722493,-0.4423602773474003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Tb7Ag5_gen_9387_relaxed__1_relaxed.cif,-0.20721355,La6Tb7Ag5_gen_9387_relaxed__1,4.25,2.0766559657295187
CrystalLLM-with-sg,formula_Li2TbTm_gen_5146_relaxed__1_relaxed.cif,-0.0016286075,-1.2202179319814366e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2TbTm_gen_5146_relaxed__1_relaxed.cif,0.2832741,Li2TbTm_gen_5146_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaYMg_gen_8342_relaxed__1_relaxed.cif,6.1471015e-05,-3.815280946739492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaYMg_gen_8342_relaxed__1_relaxed.cif,0.43293712,LaYMg_gen_8342_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_LiCaIn2_gen_617_relaxed__1_relaxed.cif,-0.0032360293,-5.930044570117513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaIn2_gen_617_relaxed__1_relaxed.cif,-0.4020663,LiCaIn2_gen_617_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_Li(CuCl2)4_gen_9197_relaxed__1_relaxed.cif,0.0005652383,-0.1644358302753676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(CuCl2)4_gen_9197_relaxed__1_relaxed.cif,-1.007994,Li(CuCl2)4_gen_9197_relaxed__1,2.769230769230769,0.8904489925223251
CrystalLLM-with-sg,formula_LiEr2Co_gen_3822_relaxed__1_relaxed.cif,-0.0010038055,-5.904223071433749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEr2Co_gen_3822_relaxed__1_relaxed.cif,0.97122836,LiEr2Co_gen_3822_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2Ca3_gen_9939_relaxed__1_relaxed.cif,-0.0011002906,-1.4391828410342926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ca3_gen_9939_relaxed__1_relaxed.cif,0.004088968,Li2Ca3_gen_9939_relaxed__1,5.25,0.4330127018922193
CrystalLLM-with-sg,formula_LiCaTbGe2_gen_5021_relaxed__1_relaxed.cif,-0.0013796985,-7.189223065147449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaTbGe2_gen_5021_relaxed__1_relaxed.cif,-0.6534352,LiCaTbGe2_gen_5021_relaxed__1,5.2,2.7129319932501077
CrystalLLM-with-sg,formula_LiFeCuI4_gen_6525_relaxed__1_relaxed.cif,-0.00030905008,-0.0364851732273734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiFeCuI4_gen_6525_relaxed__1_relaxed.cif,-0.5812026,LiFeCuI4_gen_6525_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_Li2Sc3Se5_gen_1007_relaxed__1_relaxed.cif,1.0006231,-3.184430632697392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Sc3Se5_gen_1007_relaxed__1_relaxed.cif,-1.6824449,Li2Sc3Se5_gen_1007_relaxed__1,4.0,0.9258200997725514
CrystalLLM-with-sg,formula_LaSm3Dy2Y3_gen_10475_relaxed__1_relaxed.cif,-0.0012050308,-0.2192130214243474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm3Dy2Y3_gen_10475_relaxed__1_relaxed.cif,0.03894131,LaSm3Dy2Y3_gen_10475_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_LiEr4Al3_gen_5841_relaxed__1_relaxed.cif,-0.0003924966,-3.185226409686356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEr4Al3_gen_5841_relaxed__1_relaxed.cif,-0.33254597,LiEr4Al3_gen_5841_relaxed__1,5.0,3.4641016151377544
CrystalLLM-with-sg,formula_LiGe2Rh_gen_2962_relaxed__1_relaxed.cif,-0.0010400712,-4.367718538220495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGe2Rh_gen_2962_relaxed__1_relaxed.cif,-0.0016107559,LiGe2Rh_gen_2962_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiAl3_gen_4603_relaxed__1_relaxed.cif,-0.0012978092,-0.0612563992213482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAl3_gen_4603_relaxed__1_relaxed.cif,-0.11776602,LiAl3_gen_4603_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LiLaAlPd_gen_10741_relaxed__1_relaxed.cif,-0.0009956807,-1.8489863905249069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLaAlPd_gen_10741_relaxed__1_relaxed.cif,-0.054667637,LiLaAlPd_gen_10741_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaDyIn2_gen_7452_relaxed__1_relaxed.cif,-0.00076435134,-4.311466635687804e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDyIn2_gen_7452_relaxed__1_relaxed.cif,-0.4790552,LaDyIn2_gen_7452_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaSm3(DySe3)2_gen_987_relaxed__1_relaxed.cif,0.99939466,-0.7423666613353458,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm3(DySe3)2_gen_987_relaxed__1_relaxed.cif,-2.1575506,LaSm3(DySe3)2_gen_987_relaxed__1,3.3333333333333335,0.74535599249993
CrystalLLM-with-sg,formula_Li2CdAg_gen_9834_relaxed__1_relaxed.cif,-0.00013729185,-1.8363398638466968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CdAg_gen_9834_relaxed__1_relaxed.cif,-0.17186522,Li2CdAg_gen_9834_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Li2NiGe_gen_10853_relaxed__1_relaxed.cif,0.9963354,-4.306564029708393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2NiGe_gen_10853_relaxed__1_relaxed.cif,-0.31728452,Li2NiGe_gen_10853_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_Li2Cd9(Ag2Au)3_gen_1578_relaxed__1_relaxed.cif,-0.0011581182,-3.4661624239049535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cd9(Ag2Au)3_gen_1578_relaxed__1_relaxed.cif,-0.17883143,Li2Cd9(Ag2Au)3_gen_1578_relaxed__1,8.0,2.4037008503093262
CrystalLLM-with-sg,formula_LiGd2Os_gen_5153_relaxed__1_relaxed.cif,-0.0012828708,-3.956624403469661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGd2Os_gen_5153_relaxed__1_relaxed.cif,0.52799,LiGd2Os_gen_5153_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2Ta3Cu(HO5)2_gen_7827_relaxed__1_relaxed.cif,0.9985715,-0.4135773014381314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ta3Cu(HO5)2_gen_7827_relaxed__1_relaxed.cif,-1.8744172,Li2Ta3Cu(HO5)2_gen_7827_relaxed__1,2.0555555555555554,1.2234841969747354
CrystalLLM-with-sg,formula_Li3In5Pd2_gen_2821_relaxed__1_relaxed.cif,-0.00092611834,-0.0204747884039101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3In5Pd2_gen_2821_relaxed__1_relaxed.cif,-0.32741684,Li3In5Pd2_gen_2821_relaxed__1,6.111111111111111,1.9116278371205837
CrystalLLM-with-sg,formula_Li6Cd7In_gen_5661_relaxed__1_relaxed.cif,-0.0038345233,-1.1728696985734169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6Cd7In_gen_5661_relaxed__1_relaxed.cif,-0.22333354,Li6Cd7In_gen_5661_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li3Tm2GaHg4_gen_9509_relaxed__1_relaxed.cif,-0.0046740845,-0.1476290918757502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Tm2GaHg4_gen_9509_relaxed__1_relaxed.cif,-0.35240024,Li3Tm2GaHg4_gen_9509_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-with-sg,formula_Li2CaCeI6_gen_11402_relaxed__1_relaxed.cif,0.9988661,-1.0148275493078881e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaCeI6_gen_11402_relaxed__1_relaxed.cif,-1.5448183,Li2CaCeI6_gen_11402_relaxed__1,3.8,1.1661903789690602
CrystalLLM-with-sg,formula_Li2PbBr4_gen_4642_relaxed__1_relaxed.cif,0.9964489,-1.98148253906482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2PbBr4_gen_4642_relaxed__1_relaxed.cif,-1.3202544,Li2PbBr4_gen_4642_relaxed__1,4.285714285714286,1.1605769149479943
CrystalLLM-with-sg,formula_Li6IrO7_gen_11204_relaxed__1_relaxed.cif,0.99731815,-3.5359479546148047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6IrO7_gen_11204_relaxed__1_relaxed.cif,-1.0692291,Li6IrO7_gen_11204_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_LaGdO4_gen_1802_relaxed__1_relaxed.cif,-0.002749335,-3.626054030335223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaGdO4_gen_1802_relaxed__1_relaxed.cif,-4.037571,LaGdO4_gen_1802_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_LaNd3Sm4_gen_7464_relaxed__1_relaxed.cif,-0.00039887428,-0.7163366542072808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd3Sm4_gen_7464_relaxed__1_relaxed.cif,0.343613,LaNd3Sm4_gen_7464_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_LiLa2CoC_gen_5834_relaxed__1_relaxed.cif,-0.00014589727,-4.8267034667612485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2CoC_gen_5834_relaxed__1_relaxed.cif,0.1597842,LiLa2CoC_gen_5834_relaxed__1,6.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_Li(TiRh)2_gen_1135_relaxed__1_relaxed.cif,-0.0021199211,-4.980961382591362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(TiRh)2_gen_1135_relaxed__1_relaxed.cif,0.12960953,Li(TiRh)2_gen_1135_relaxed__1,2.8,0.39999999999999997
CrystalLLM-with-sg,formula_Li3Sb(AsS3)2_gen_11187_relaxed__1_relaxed.cif,0.9977541,-0.1313441940823198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Sb(AsS3)2_gen_11187_relaxed__1_relaxed.cif,-0.83862007,Li3Sb(AsS3)2_gen_11187_relaxed__1,2.4166666666666665,1.1873172373979173
CrystalLLM-with-sg,formula_LiAg3_gen_2103_relaxed__1_relaxed.cif,-0.0027721897,2.850419944247067e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAg3_gen_2103_relaxed__1_relaxed.cif,0.099618524,LiAg3_gen_2103_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li7La3Er2Cd5Ag3_gen_3407_relaxed__1_relaxed.cif,-0.00056098774,-0.3366000940194356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li7La3Er2Cd5Ag3_gen_3407_relaxed__1_relaxed.cif,-0.22923425,Li7La3Er2Cd5Ag3_gen_3407_relaxed__1,4.444444444444445,2.650413431528125
CrystalLLM-with-sg,formula_LaPtPb2_gen_9088_relaxed__1_relaxed.cif,-0.0005845204,-2.4864616557589512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPtPb2_gen_9088_relaxed__1_relaxed.cif,-0.5300733,LaPtPb2_gen_9088_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LaCo(HCl4)2_gen_1595_relaxed__1_relaxed.cif,0.9956269,-2.4505441694959136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCo(HCl4)2_gen_1595_relaxed__1_relaxed.cif,-1.7439086,LaCo(HCl4)2_gen_1595_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-with-sg,formula_Li3GaAg_gen_408_relaxed__1_relaxed.cif,-0.0026548505,-1.385773705949077e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3GaAg_gen_408_relaxed__1_relaxed.cif,-0.2641918,Li3GaAg_gen_408_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2MnSnTe4_gen_1612_relaxed__1_relaxed.cif,0.0023598187,-3.057849772562137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2MnSnTe4_gen_1612_relaxed__1_relaxed.cif,-0.5535128,Li2MnSnTe4_gen_1612_relaxed__1,3.0,1.2649110640673518
CrystalLLM-with-sg,formula_LaTbMg_gen_4559_relaxed__1_relaxed.cif,-0.0005694404,-8.290361142195955e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbMg_gen_4559_relaxed__1_relaxed.cif,-0.024828076,LaTbMg_gen_4559_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2Cd5Au3_gen_3045_relaxed__1_relaxed.cif,-0.0025403239,-2.1075215438756736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cd5Au3_gen_3045_relaxed__1_relaxed.cif,-0.2752886,Li2Cd5Au3_gen_3045_relaxed__1,7.0,2.5634797778466227
CrystalLLM-with-sg,formula_LaDy2ScAs4_gen_3282_relaxed__1_relaxed.cif,-0.001058463,-4.99700753463046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDy2ScAs4_gen_3282_relaxed__1_relaxed.cif,-1.1501058,LaDy2ScAs4_gen_3282_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Li2AgSn_gen_9140_relaxed__1_relaxed.cif,0.001074113,-3.318884243118293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AgSn_gen_9140_relaxed__1_relaxed.cif,-0.31374115,Li2AgSn_gen_9140_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiAlZn_gen_10969_relaxed__1_relaxed.cif,-0.0026110187,-0.772007056299754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAlZn_gen_10969_relaxed__1_relaxed.cif,-0.20191164,LiAlZn_gen_10969_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_LaTbDyY3_gen_3273_relaxed__1_relaxed.cif,-0.00061827153,-0.126106278084276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbDyY3_gen_3273_relaxed__1_relaxed.cif,0.02376014,LaTbDyY3_gen_3273_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaNdSn2_gen_9515_relaxed__1_relaxed.cif,0.0010562241,-1.1764118852039571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdSn2_gen_9515_relaxed__1_relaxed.cif,-0.4997274,LaNdSn2_gen_9515_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_La8GePt3I4_gen_1227_relaxed__1_relaxed.cif,-0.00047734752,-1.565540410295212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8GePt3I4_gen_1227_relaxed__1_relaxed.cif,-0.73512125,La8GePt3I4_gen_1227_relaxed__1,7.5,2.0615528128088303
CrystalLLM-with-sg,formula_LiCa(TbPd2)2_gen_9759_relaxed__1_relaxed.cif,-0.0018194355,-0.4836911076553296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa(TbPd2)2_gen_9759_relaxed__1_relaxed.cif,-0.62397724,LiCa(TbPd2)2_gen_9759_relaxed__1,6.0,1.5275252316519468
CrystalLLM-with-sg,formula_LaTm5Cd4_gen_4837_relaxed__1_relaxed.cif,0.00022313744,-1.059682228022168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTm5Cd4_gen_4837_relaxed__1_relaxed.cif,-0.1651061,LaTm5Cd4_gen_4837_relaxed__1,6.444444444444445,3.715167443844553
CrystalLLM-with-sg,formula_Li2MgCdHg4_gen_1525_relaxed__1_relaxed.cif,-0.0031767637,-0.3031389588534889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2MgCdHg4_gen_1525_relaxed__1_relaxed.cif,-0.21322596,Li2MgCdHg4_gen_1525_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaHC_gen_3768_relaxed__1_relaxed.cif,0.00038730726,-5.1490046302679895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaHC_gen_3768_relaxed__1_relaxed.cif,-0.35195044,LaHC_gen_3768_relaxed__1,1.3333333333333333,0.47140452079103173
CrystalLLM-with-sg,formula_LaCuPdAu_gen_7263_relaxed__1_relaxed.cif,-0.0010360479,-1.6142353642010383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCuPdAu_gen_7263_relaxed__1_relaxed.cif,-0.57095945,LaCuPdAu_gen_7263_relaxed__1,5.0,1.5811388300841898
CrystalLLM-with-sg,formula_Li3V2Cr(NiO4)2_gen_5892_relaxed__1_relaxed.cif,0.9982518,-2.742473520998767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3V2Cr(NiO4)2_gen_5892_relaxed__1_relaxed.cif,-2.2004402,Li3V2Cr(NiO4)2_gen_5892_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_LaYHoMg_gen_4235_relaxed__1_relaxed.cif,-0.00096230954,-0.0620776764713934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaYHoMg_gen_4235_relaxed__1_relaxed.cif,-0.015879676,LaYHoMg_gen_4235_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_Li2Mg(AlCd)2_gen_8448_relaxed__1_relaxed.cif,-0.001148995,-3.925845815077178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mg(AlCd)2_gen_8448_relaxed__1_relaxed.cif,-0.042289287,Li2Mg(AlCd)2_gen_8448_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Li5(LaGa4)3_gen_258_relaxed__1_relaxed.cif,-0.0024825856,-0.760535434557972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5(LaGa4)3_gen_258_relaxed__1_relaxed.cif,-0.44083548,Li5(LaGa4)3_gen_258_relaxed__1,5.611111111111111,2.5196756600996815
CrystalLLM-with-sg,formula_La8IrRu2_gen_1315_relaxed__1_relaxed.cif,-0.00056948885,-2.019880214244268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8IrRu2_gen_1315_relaxed__1_relaxed.cif,-0.37255824,La8IrRu2_gen_1315_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_LaNd2Mg_gen_6002_relaxed__1_relaxed.cif,-0.0007741824,-0.0127551982850668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd2Mg_gen_6002_relaxed__1_relaxed.cif,-0.016354695,LaNd2Mg_gen_6002_relaxed__1,11.0,0.7071067811865476
CrystalLLM-with-sg,formula_LiHCN2_gen_325_relaxed__1_relaxed.cif,0.9999609,-0.4805412094450935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHCN2_gen_325_relaxed__1_relaxed.cif,0.05192697,LiHCN2_gen_325_relaxed__1,1.4,0.8000000000000002
CrystalLLM-with-sg,formula_LaEr2Rh_gen_665_relaxed__1_relaxed.cif,-0.00040200353,-1.2450321925597907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaEr2Rh_gen_665_relaxed__1_relaxed.cif,-0.5426824,LaEr2Rh_gen_665_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_LaTbMgZn_gen_3622_relaxed__1_relaxed.cif,-0.0009952299,-7.637426698849014e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbMgZn_gen_3622_relaxed__1_relaxed.cif,-0.20448036,LaTbMgZn_gen_3622_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_La_gen_6986_relaxed__1_relaxed.cif,-0.0010081381,4.181934202962276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La_gen_6986_relaxed__1_relaxed.cif,0.019297943,La_gen_6986_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaInIr_gen_6938_relaxed__1_relaxed.cif,-7.305667e-05,-7.356145024220008e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaInIr_gen_6938_relaxed__1_relaxed.cif,-0.695297,LaInIr_gen_6938_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Li2AlZn_gen_943_relaxed__1_relaxed.cif,-0.0034278855,-1.2857582976214548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AlZn_gen_943_relaxed__1_relaxed.cif,-0.21458495,Li2AlZn_gen_943_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaPr7Ho8_gen_4102_relaxed__1_relaxed.cif,-0.0008931793,-0.3107007725392154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr7Ho8_gen_4102_relaxed__1_relaxed.cif,0.017158866,LaPr7Ho8_gen_4102_relaxed__1,11.833333333333334,0.372677996249965
CrystalLLM-with-sg,formula_LiAgCl3_gen_3366_relaxed__1_relaxed.cif,1.0008652,-0.2162683789257995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAgCl3_gen_3366_relaxed__1_relaxed.cif,-1.240557,LiAgCl3_gen_3366_relaxed__1,2.4444444444444446,0.49690399499995325
CrystalLLM-with-sg,formula_LaPrNd3Mg_gen_6319_relaxed__1_relaxed.cif,-0.0008595288,-0.0553475970263686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrNd3Mg_gen_6319_relaxed__1_relaxed.cif,-0.0067061037,LaPrNd3Mg_gen_6319_relaxed__1,1.9285714285714286,1.1627728997214075
CrystalLLM-with-sg,formula_Li2Ga7Pd3_gen_1367_relaxed__1_relaxed.cif,-0.0009021424,-0.007688497171528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ga7Pd3_gen_1367_relaxed__1_relaxed.cif,-0.5637022,Li2Ga7Pd3_gen_1367_relaxed__1,7.166666666666667,1.1426091000668408
CrystalLLM-with-sg,formula_LiGaPb2_gen_7133_relaxed__1_relaxed.cif,-0.0026144907,-1.534900419211587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGaPb2_gen_7133_relaxed__1_relaxed.cif,-0.08458779,LiGaPb2_gen_7133_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_LiH2RuAu_gen_10734_relaxed__1_relaxed.cif,-0.0026758201,-15.24106998954119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiH2RuAu_gen_10734_relaxed__1_relaxed.cif,0.09361485,LiH2RuAu_gen_10734_relaxed__1,1.75,1.299038105676658
CrystalLLM-with-sg,formula_Li5Al3_gen_1911_relaxed__1_relaxed.cif,-0.003838759,-5.1872984136534965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Al3_gen_1911_relaxed__1_relaxed.cif,-0.13749576,Li5Al3_gen_1911_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_LaZnS2_gen_7776_relaxed__1_relaxed.cif,0.007212717,-2.9234574305063723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaZnS2_gen_7776_relaxed__1_relaxed.cif,-1.8655099,LaZnS2_gen_7776_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Li2Ta5N9_gen_11189_relaxed__1_relaxed.cif,0.00079818815,-0.7096911753102804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ta5N9_gen_11189_relaxed__1_relaxed.cif,-1.2406297,Li2Ta5N9_gen_11189_relaxed__1,3.7333333333333334,1.2364824660660938
CrystalLLM-with-sg,formula_Li2CaZn_gen_12_relaxed__1_relaxed.cif,-0.0052309223,-1.3812589125978596e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaZn_gen_12_relaxed__1_relaxed.cif,-0.111052915,Li2CaZn_gen_12_relaxed__1,7.0,2.1213203435596424
CrystalLLM-with-sg,formula_LaDy2C_gen_4964_relaxed__1_relaxed.cif,-0.0011229552,-0.2957515463875426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDy2C_gen_4964_relaxed__1_relaxed.cif,-0.092020094,LaDy2C_gen_4964_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_LiInSb2_gen_10723_relaxed__1_relaxed.cif,-0.0010573529,-1.7982226294419357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiInSb2_gen_10723_relaxed__1_relaxed.cif,-0.30175972,LiInSb2_gen_10723_relaxed__1,7.5,2.5
CrystalLLM-with-sg,formula_Li4Ca3Pd2_gen_3692_relaxed__1_relaxed.cif,0.0009785816,-0.0528914674939553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Ca3Pd2_gen_3692_relaxed__1_relaxed.cif,-0.35066503,Li4Ca3Pd2_gen_3692_relaxed__1,2.2,0.7483314773547882
CrystalLLM-with-sg,formula_Li3La2Mg_gen_5080_relaxed__1_relaxed.cif,-0.00072082505,-0.7700554216927904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3La2Mg_gen_5080_relaxed__1_relaxed.cif,-0.08596228,Li3La2Mg_gen_5080_relaxed__1,6.0,3.1622776601683795
CrystalLLM-with-sg,formula_Li2Mg2Zn2Ga_gen_663_relaxed__1_relaxed.cif,-0.001081422,-1.9749647244316213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mg2Zn2Ga_gen_663_relaxed__1_relaxed.cif,-0.10604839,Li2Mg2Zn2Ga_gen_663_relaxed__1,7.6,3.32264954516723
CrystalLLM-with-sg,formula_LaSCl_gen_4804_relaxed__1_relaxed.cif,0.99984384,-0.6159576851652658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSCl_gen_4804_relaxed__1_relaxed.cif,-2.5858004,LaSCl_gen_4804_relaxed__1,3.5,1.2583057392117916
CrystalLLM-with-sg,formula_LaSn2Au9_gen_8135_relaxed__1_relaxed.cif,0.0018880814,-0.1500155340977166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSn2Au9_gen_8135_relaxed__1_relaxed.cif,-0.37778586,LaSn2Au9_gen_8135_relaxed__1,7.1,2.2561028345356955
CrystalLLM-with-sg,formula_LaCe2Cd3_gen_5074_relaxed__1_relaxed.cif,-0.00043052807,-1.818523483337109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCe2Cd3_gen_5074_relaxed__1_relaxed.cif,-0.009427905,LaCe2Cd3_gen_5074_relaxed__1,5.2,2.7129319932501077
CrystalLLM-with-sg,formula_Li2SmPdO4_gen_8975_relaxed__1_relaxed.cif,0.99513364,-1.3260393031774975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2SmPdO4_gen_8975_relaxed__1_relaxed.cif,-2.274543,Li2SmPdO4_gen_8975_relaxed__1,3.75,0.9682458365518543
CrystalLLM-with-sg,formula_Li2ZnRu_gen_2673_relaxed__1_relaxed.cif,-0.00087898225,-44.09235221425725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2ZnRu_gen_2673_relaxed__1_relaxed.cif,-0.06362699,Li2ZnRu_gen_2673_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Li4Sn5Pt_gen_2950_relaxed__1_relaxed.cif,0.0012365654,-0.6578142677529198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Sn5Pt_gen_2950_relaxed__1_relaxed.cif,-0.39778596,Li4Sn5Pt_gen_2950_relaxed__1,5.6,2.576819745345025
CrystalLLM-with-sg,formula_Li2Pr3Cd_gen_9548_relaxed__1_relaxed.cif,-0.0029597282,-6.579874068632446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Pr3Cd_gen_9548_relaxed__1_relaxed.cif,-0.24569084,Li2Pr3Cd_gen_9548_relaxed__1,7.833333333333333,2.6718699236468995
CrystalLLM-with-sg,formula_LiHfAlIr_gen_5946_relaxed__1_relaxed.cif,0.0008447021,-2.9737366199993875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHfAlIr_gen_5946_relaxed__1_relaxed.cif,0.91024303,LiHfAlIr_gen_5946_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_LiInPb_gen_4639_relaxed__1_relaxed.cif,0.0022320189,-0.7604940877152379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiInPb_gen_4639_relaxed__1_relaxed.cif,-0.2296107,LiInPb_gen_4639_relaxed__1,9.0,0.816496580927726
CrystalLLM-with-sg,formula_Li2CaErAg4_gen_8268_relaxed__1_relaxed.cif,-0.0006279573,-1.5385255647341851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaErAg4_gen_8268_relaxed__1_relaxed.cif,-0.27923504,Li2CaErAg4_gen_8268_relaxed__1,6.5,0.5
CrystalLLM-with-sg,formula_LaCdGe_gen_9121_relaxed__1_relaxed.cif,-0.00097132474,-2.2840012126246947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCdGe_gen_9121_relaxed__1_relaxed.cif,-0.41261828,LaCdGe_gen_9121_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_LiCu2F4_gen_1785_relaxed__1_relaxed.cif,0.9996629,-0.8288493359075332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCu2F4_gen_1785_relaxed__1_relaxed.cif,-2.0568125,LiCu2F4_gen_1785_relaxed__1,2.857142857142857,0.8329931278350429
CrystalLLM-with-sg,formula_LiAg(BiS2)2_gen_9461_relaxed__1_relaxed.cif,0.99765563,-2.639561247132777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAg(BiS2)2_gen_9461_relaxed__1_relaxed.cif,-0.7436619,LiAg(BiS2)2_gen_9461_relaxed__1,4.25,1.3919410907075054
CrystalLLM-with-sg,formula_Li3Al(AsO3)2_gen_1801_relaxed__1_relaxed.cif,0.9989393,-0.5870571944877023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Al(AsO3)2_gen_1801_relaxed__1_relaxed.cif,-2.0474565,Li3Al(AsO3)2_gen_1801_relaxed__1,2.3846153846153846,0.9230769230769231
CrystalLLM-with-sg,formula_Li3Mg4Cd3Sn_gen_9607_relaxed__1_relaxed.cif,2.2113323e-05,-1.1063889017480597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Mg4Cd3Sn_gen_9607_relaxed__1_relaxed.cif,-0.12851615,Li3Mg4Cd3Sn_gen_9607_relaxed__1,9.166666666666666,3.6247605284885904
CrystalLLM-with-sg,formula_Li2BeRh_gen_9353_relaxed__1_relaxed.cif,-0.0038567372,-7.639532741489403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2BeRh_gen_9353_relaxed__1_relaxed.cif,-0.17926681,Li2BeRh_gen_9353_relaxed__1,5.0,3.3166247903554
CrystalLLM-with-sg,formula_LiErTl2_gen_3576_relaxed__1_relaxed.cif,-0.000488393,7.882332626994193e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiErTl2_gen_3576_relaxed__1_relaxed.cif,-0.30467588,LiErTl2_gen_3576_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Li3SbS_gen_9110_relaxed__1_relaxed.cif,0.0008924082,-2.8975076476265955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3SbS_gen_9110_relaxed__1_relaxed.cif,-0.9688277,Li3SbS_gen_9110_relaxed__1,3.4,1.8547236990991407
CrystalLLM-with-sg,formula_LaHgS3_gen_5519_relaxed__1_relaxed.cif,0.0012014732,-0.578670904280791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaHgS3_gen_5519_relaxed__1_relaxed.cif,-1.5472666,LaHgS3_gen_5519_relaxed__1,3.2222222222222223,2.8974232912011777
CrystalLLM-with-sg,formula_LiAg2PtI8_gen_7796_relaxed__1_relaxed.cif,0.99900746,-0.0329707977716108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAg2PtI8_gen_7796_relaxed__1_relaxed.cif,-0.56926155,LiAg2PtI8_gen_7796_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_LiLa2Nd_gen_7168_relaxed__1_relaxed.cif,-0.0006895587,-1.0826729150206273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2Nd_gen_7168_relaxed__1_relaxed.cif,0.09753403,LiLa2Nd_gen_7168_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Li2LaMoCl8_gen_426_relaxed__1_relaxed.cif,0.21461779,-0.8222848073695829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2LaMoCl8_gen_426_relaxed__1_relaxed.cif,-2.0217528,Li2LaMoCl8_gen_426_relaxed__1,3.5,1.2583057392117916
CrystalLLM-with-sg,formula_LaY2N2_gen_3911_relaxed__1_relaxed.cif,-0.0010231733,-7.844148270940073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaY2N2_gen_3911_relaxed__1_relaxed.cif,0.5181893,LaY2N2_gen_3911_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_LiH4Pd_gen_9420_relaxed__1_relaxed.cif,-0.0020690225,-2.820218080952496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiH4Pd_gen_9420_relaxed__1_relaxed.cif,-0.31661835,LiH4Pd_gen_9420_relaxed__1,2.6666666666666665,2.0548046676563256
CrystalLLM-with-sg,formula_LiDy3(ErS3)2_gen_904_relaxed__1_relaxed.cif,0.00087692216,-0.0346708708324801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDy3(ErS3)2_gen_904_relaxed__1_relaxed.cif,-2.1724043,LiDy3(ErS3)2_gen_904_relaxed__1,4.25,1.3616778865306827
CrystalLLM-with-sg,formula_La6CoSi2Br3_gen_8902_relaxed__1_relaxed.cif,-0.00025371835,-2.7527244475700754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6CoSi2Br3_gen_8902_relaxed__1_relaxed.cif,-1.5508491,La6CoSi2Br3_gen_8902_relaxed__1,3.7142857142857144,0.6998542122237652
CrystalLLM-with-sg,formula_Li3PbF6_gen_6229_relaxed__1_relaxed.cif,0.0059502646,-0.2724357479416323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3PbF6_gen_6229_relaxed__1_relaxed.cif,-1.8878102,Li3PbF6_gen_6229_relaxed__1,1.7142857142857142,0.6998542122237651
CrystalLLM-with-sg,formula_Li2NiPdN_gen_8793_relaxed__1_relaxed.cif,-0.0021186098,-3.028445205543725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2NiPdN_gen_8793_relaxed__1_relaxed.cif,-0.16889085,Li2NiPdN_gen_8793_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Li3LaHg_gen_2220_relaxed__1_relaxed.cif,-0.001647111,-0.0323113935804727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3LaHg_gen_2220_relaxed__1_relaxed.cif,-0.38226992,Li3LaHg_gen_2220_relaxed__1,6.333333333333333,2.6246692913372702
CrystalLLM-with-sg,formula_Li3Nd3Al2Zn_gen_7929_relaxed__1_relaxed.cif,-0.002472423,-1.308994934545613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Nd3Al2Zn_gen_7929_relaxed__1_relaxed.cif,-0.23222904,Li3Nd3Al2Zn_gen_7929_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_LaCu4Rh_gen_5593_relaxed__1_relaxed.cif,-0.0015227348,-1.787038801275601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCu4Rh_gen_5593_relaxed__1_relaxed.cif,-0.50199306,LaCu4Rh_gen_5593_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Li7GaCu4_gen_7953_relaxed__1_relaxed.cif,-0.0017950088,-4.802662175108381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li7GaCu4_gen_7953_relaxed__1_relaxed.cif,-0.21412212,Li7GaCu4_gen_7953_relaxed__1,4.75,1.7853571071357126
CrystalLLM-with-sg,formula_LaCoN3_gen_10074_relaxed__1_relaxed.cif,0.00020631403,-2.8046007979507594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCoN3_gen_10074_relaxed__1_relaxed.cif,-0.7196951,LaCoN3_gen_10074_relaxed__1,1.8,1.077032961426901
CrystalLLM-with-sg,formula_LiDyNi2_gen_9342_relaxed__1_relaxed.cif,-0.0016404949,-0.2798817461685227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDyNi2_gen_9342_relaxed__1_relaxed.cif,-0.27892458,LiDyNi2_gen_9342_relaxed__1,8.0,2.8284271247461903
CrystalLLM-with-sg,formula_LaTbErTe3_gen_4577_relaxed__1_relaxed.cif,0.3160794,-0.0218635173751119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbErTe3_gen_4577_relaxed__1_relaxed.cif,-1.6985202,LaTbErTe3_gen_4577_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_Li4Mn3O7_gen_8051_relaxed__1_relaxed.cif,-0.00090280175,-2.1814655766324145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Mn3O7_gen_8051_relaxed__1_relaxed.cif,-1.978132,Li4Mn3O7_gen_8051_relaxed__1,3.625,1.3169567191065923
CrystalLLM-with-sg,formula_Li2NiSb3_gen_9627_relaxed__1_relaxed.cif,0.00042271242,-1.4966107915707263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2NiSb3_gen_9627_relaxed__1_relaxed.cif,-0.28267336,Li2NiSb3_gen_9627_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_LiHgPdPb_gen_334_relaxed__1_relaxed.cif,0.0015419573,-2.0865727309600333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHgPdPb_gen_334_relaxed__1_relaxed.cif,-0.3326634,LiHgPdPb_gen_334_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2SbS3_gen_2380_relaxed__1_relaxed.cif,0.0016706102,-6.917553738897394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2SbS3_gen_2380_relaxed__1_relaxed.cif,-0.74756575,Li2SbS3_gen_2380_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LaAs2Pd_gen_6637_relaxed__1_relaxed.cif,0.0003534779,-1.406293790668902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAs2Pd_gen_6637_relaxed__1_relaxed.cif,-1.1104501,LaAs2Pd_gen_6637_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Li2TbGeI_gen_3383_relaxed__1_relaxed.cif,0.9961555,-0.032002479309842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2TbGeI_gen_3383_relaxed__1_relaxed.cif,-0.899524,Li2TbGeI_gen_3383_relaxed__1,2.6,1.0198039027185568
CrystalLLM-with-sg,formula_Li2CaDyGe2_gen_1843_relaxed__1_relaxed.cif,-0.0015344843,-2.022389564284792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaDyGe2_gen_1843_relaxed__1_relaxed.cif,-0.6224535,Li2CaDyGe2_gen_1843_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_LiAs2_gen_9997_relaxed__1_relaxed.cif,-0.0017228052,-3.5809167522398657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAs2_gen_9997_relaxed__1_relaxed.cif,-0.3609553,LiAs2_gen_9997_relaxed__1,4.0,4.242640687119285
CrystalLLM-with-sg,formula_LaEr2Cd_gen_7551_relaxed__1_relaxed.cif,-0.00034606457,-2.091706693465478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaEr2Cd_gen_7551_relaxed__1_relaxed.cif,0.38713196,LaEr2Cd_gen_7551_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiLaInCo2_gen_6753_relaxed__1_relaxed.cif,-0.00033077598,-1.6532335002915983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLaInCo2_gen_6753_relaxed__1_relaxed.cif,-0.30339026,LiLaInCo2_gen_6753_relaxed__1,5.5,4.9749371855331
CrystalLLM-with-sg,formula_LaNd3(ErSb3)2_gen_1754_relaxed__1_relaxed.cif,-0.00035135448,-6.292827099641826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd3(ErSb3)2_gen_1754_relaxed__1_relaxed.cif,-1.1296272,LaNd3(ErSb3)2_gen_1754_relaxed__1,8.0,0.816496580927726
CrystalLLM-with-sg,formula_Li4Zn2Ag_gen_9871_relaxed__1_relaxed.cif,-0.0017553605,1.3988024195582986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Zn2Ag_gen_9871_relaxed__1_relaxed.cif,-0.2214034,Li4Zn2Ag_gen_9871_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaAl2Au3_gen_3813_relaxed__1_relaxed.cif,0.00090090185,-1.3327803277000043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAl2Au3_gen_3813_relaxed__1_relaxed.cif,-0.7013029,LaAl2Au3_gen_3813_relaxed__1,7.0,5.0
CrystalLLM-with-sg,formula_Li2La(PrSn)2_gen_1724_relaxed__1_relaxed.cif,0.0013007633,-2.898026689879696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2La(PrSn)2_gen_1724_relaxed__1_relaxed.cif,-0.43496192,Li2La(PrSn)2_gen_1724_relaxed__1,6.285714285714286,2.8642768079662035
CrystalLLM-with-sg,formula_Li2YLu_gen_4272_relaxed__1_relaxed.cif,-0.0022758506,-4.419433579011248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2YLu_gen_4272_relaxed__1_relaxed.cif,0.41344157,Li2YLu_gen_4272_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiDyTmIn3_gen_5858_relaxed__1_relaxed.cif,-0.001035504,-2.0116165930244727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDyTmIn3_gen_5858_relaxed__1_relaxed.cif,-0.2808312,LiDyTmIn3_gen_5858_relaxed__1,3.1666666666666665,0.3726779962499649
CrystalLLM-with-sg,formula_Li(Ga4Ag)2_gen_11249_relaxed__1_relaxed.cif,-0.0011427924,-1.1367057344353029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(Ga4Ag)2_gen_11249_relaxed__1_relaxed.cif,-0.121383026,Li(Ga4Ag)2_gen_11249_relaxed__1,6.222222222222222,2.8588178511708016
CrystalLLM-with-sg,formula_Li2ZnGe_gen_9149_relaxed__1_relaxed.cif,-0.0010382682,-4.368768656204873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2ZnGe_gen_9149_relaxed__1_relaxed.cif,-0.0013938993,Li2ZnGe_gen_9149_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li(CaS)5_gen_4255_relaxed__1_relaxed.cif,1.0013955,-1.6301640459100464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(CaS)5_gen_4255_relaxed__1_relaxed.cif,-1.7700146,Li(CaS)5_gen_4255_relaxed__1,3.111111111111111,1.523478800089121
CrystalLLM-with-sg,formula_LaTbNd_gen_6485_relaxed__1_relaxed.cif,-0.00046087056,-5.154604183597638e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbNd_gen_6485_relaxed__1_relaxed.cif,0.07408887,LaTbNd_gen_6485_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_LiHfScPt_gen_6842_relaxed__1_relaxed.cif,-0.00065260753,-1.5689710012468117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHfScPt_gen_6842_relaxed__1_relaxed.cif,-0.15222374,LiHfScPt_gen_6842_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Li2ScSbO_gen_7996_relaxed__1_relaxed.cif,-0.003289774,-2.076030904494894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2ScSbO_gen_7996_relaxed__1_relaxed.cif,-1.5218774,Li2ScSbO_gen_7996_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_LiDy9Y2_gen_2674_relaxed__1_relaxed.cif,-0.001249522,-0.3071168213576007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDy9Y2_gen_2674_relaxed__1_relaxed.cif,0.13637868,LiDy9Y2_gen_2674_relaxed__1,5.25,2.165063509461097
CrystalLLM-with-sg,formula_Li3AlZn5Pd_gen_10838_relaxed__1_relaxed.cif,-0.00095517933,-0.5282896410408856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3AlZn5Pd_gen_10838_relaxed__1_relaxed.cif,-0.45272332,Li3AlZn5Pd_gen_10838_relaxed__1,6.35,2.1971572542719833
CrystalLLM-with-sg,formula_Li2Zn2Ag3_gen_4137_relaxed__1_relaxed.cif,-0.0015297681,-2.6296820811055266,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Zn2Ag3_gen_4137_relaxed__1_relaxed.cif,-0.12669286,Li2Zn2Ag3_gen_4137_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiLa3(AlSi)3_gen_6103_relaxed__1_relaxed.cif,0.00026801974,-0.0321460958109241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa3(AlSi)3_gen_6103_relaxed__1_relaxed.cif,-0.5683653,LiLa3(AlSi)3_gen_6103_relaxed__1,5.0,2.5298221281347035
CrystalLLM-with-sg,formula_LaSm(PPd)2_gen_8334_relaxed__1_relaxed.cif,-0.00022822246,-7.707237277498057e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm(PPd)2_gen_8334_relaxed__1_relaxed.cif,-1.2554836,LaSm(PPd)2_gen_8334_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_LiCdNiCl5_gen_10157_relaxed__1_relaxed.cif,1.00074,-0.0862992234122786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCdNiCl5_gen_10157_relaxed__1_relaxed.cif,-1.3967954,LiCdNiCl5_gen_10157_relaxed__1,3.25,1.1989578808281798
CrystalLLM-with-sg,formula_LiHfCd2_gen_10814_relaxed__1_relaxed.cif,-0.0014716163,-5.361057023975564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHfCd2_gen_10814_relaxed__1_relaxed.cif,0.038469955,LiHfCd2_gen_10814_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_LiAsS2_gen_1280_relaxed__1_relaxed.cif,0.9979304,-0.3024055815595372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAsS2_gen_1280_relaxed__1_relaxed.cif,-0.82643175,LiAsS2_gen_1280_relaxed__1,2.125,1.0532687216470449
CrystalLLM-with-sg,formula_Li2MgTl_gen_8398_relaxed__1_relaxed.cif,-0.0016565323,-7.191811829500126e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2MgTl_gen_8398_relaxed__1_relaxed.cif,-0.16108723,Li2MgTl_gen_8398_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Li2FeCoF6_gen_1934_relaxed__1_relaxed.cif,1.0014663,-0.1482259369034176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2FeCoF6_gen_1934_relaxed__1_relaxed.cif,-2.7468607,Li2FeCoF6_gen_1934_relaxed__1,3.35,1.1079259903080168
CrystalLLM-with-sg,formula_La7In2Hg5_gen_5976_relaxed__1_relaxed.cif,-0.0016390122,-0.0175939342446165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La7In2Hg5_gen_5976_relaxed__1_relaxed.cif,-0.5193514,La7In2Hg5_gen_5976_relaxed__1,7.357142857142857,1.287696884094282
CrystalLLM-with-sg,formula_LiDyF6_gen_8982_relaxed__1_relaxed.cif,0.9993781,-0.1665645014149129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDyF6_gen_8982_relaxed__1_relaxed.cif,-2.9479349,LiDyF6_gen_8982_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_La8Os3Cl4F_gen_246_relaxed__1_relaxed.cif,0.0043226406,-2.953422611681899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Os3Cl4F_gen_246_relaxed__1_relaxed.cif,-2.9513116,La8Os3Cl4F_gen_246_relaxed__1,3.272727272727273,0.8624393618641035
CrystalLLM-with-sg,formula_Li2CaTb2Tl3_gen_9077_relaxed__1_relaxed.cif,-0.0013114512,-0.0719862555434249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaTb2Tl3_gen_9077_relaxed__1_relaxed.cif,-0.33767664,Li2CaTb2Tl3_gen_9077_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_Li(LuTe3)2_gen_3090_relaxed__1_relaxed.cif,1.0014615,-3.7745043391290536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(LuTe3)2_gen_3090_relaxed__1_relaxed.cif,-1.3385963,Li(LuTe3)2_gen_3090_relaxed__1,4.0,1.927248223318863
CrystalLLM-with-sg,formula_Li4Mg4Al_gen_2291_relaxed__1_relaxed.cif,-6.83628e-05,-2.948224397339148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Mg4Al_gen_2291_relaxed__1_relaxed.cif,-0.047637746,Li4Mg4Al_gen_2291_relaxed__1,10.5,0.5
CrystalLLM-with-sg,formula_Li2Mg2Ag2Au5_gen_6258_relaxed__1_relaxed.cif,-0.0006037317,-3.892412760982797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mg2Ag2Au5_gen_6258_relaxed__1_relaxed.cif,-0.2669598,Li2Mg2Ag2Au5_gen_6258_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_LaBeAlPt_gen_5459_relaxed__1_relaxed.cif,-0.00094233453,-3.520252953189606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaBeAlPt_gen_5459_relaxed__1_relaxed.cif,-0.71930194,LaBeAlPt_gen_5459_relaxed__1,4.75,2.8613807855648994
CrystalLLM-with-sg,formula_Li4Cu13Si2_gen_6774_relaxed__1_relaxed.cif,0.0010394901,-0.0539047236058465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Cu13Si2_gen_6774_relaxed__1_relaxed.cif,-0.2074749,Li4Cu13Si2_gen_6774_relaxed__1,6.928571428571429,2.0861545523586047
CrystalLLM-with-sg,formula_Li6Pb_gen_1146_relaxed__1_relaxed.cif,0.000739757,-1.5702877928957752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6Pb_gen_1146_relaxed__1_relaxed.cif,-0.403475,Li6Pb_gen_1146_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_LaAgGe2Au_gen_2842_relaxed__1_relaxed.cif,-0.0010381043,-0.8985867540985852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAgGe2Au_gen_2842_relaxed__1_relaxed.cif,-0.2714985,LaAgGe2Au_gen_2842_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_LaTlSiO4_gen_9076_relaxed__1_relaxed.cif,0.00195726,-0.1539759033356652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTlSiO4_gen_9076_relaxed__1_relaxed.cif,-2.1187038,LaTlSiO4_gen_9076_relaxed__1,2.4,1.2
CrystalLLM-with-sg,formula_LaTb2TlCu8_gen_1860_relaxed__1_relaxed.cif,0.00029543787,-2.937817157321432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb2TlCu8_gen_1860_relaxed__1_relaxed.cif,-0.12900598,LaTb2TlCu8_gen_1860_relaxed__1,5.0,1.632993161855452
CrystalLLM-with-sg,formula_LaPr2Sm3Y2_gen_7137_relaxed__1_relaxed.cif,-0.000619214,-0.1542246878100586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr2Sm3Y2_gen_7137_relaxed__1_relaxed.cif,0.020608753,LaPr2Sm3Y2_gen_7137_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaSiPd2Pt_gen_3712_relaxed__1_relaxed.cif,-0.00034032017,-2.127690579922172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSiPd2Pt_gen_3712_relaxed__1_relaxed.cif,-1.0099458,LaSiPd2Pt_gen_3712_relaxed__1,3.75,3.112474899497183
CrystalLLM-with-sg,formula_Li2NdSbO_gen_10870_relaxed__1_relaxed.cif,-0.0013067648,-0.6424809367708049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2NdSbO_gen_10870_relaxed__1_relaxed.cif,-1.6178566,Li2NdSbO_gen_10870_relaxed__1,5.2,1.469693845669907
CrystalLLM-with-sg,formula_Li2CrInO4_gen_7024_relaxed__1_relaxed.cif,0.00044068694,-7.55799739923652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CrInO4_gen_7024_relaxed__1_relaxed.cif,-0.924796,Li2CrInO4_gen_7024_relaxed__1,4.333333333333333,4.4969125210773475
CrystalLLM-with-sg,formula_Li3Ca4Ag9_gen_8652_relaxed__1_relaxed.cif,-0.0011507943,-1.1341169514631385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Ca4Ag9_gen_8652_relaxed__1_relaxed.cif,-0.2683201,Li3Ca4Ag9_gen_8652_relaxed__1,6.222222222222222,1.617802197617893
CrystalLLM-with-sg,formula_LiAg4Sb2I13_gen_5869_relaxed__1_relaxed.cif,0.9995457,-0.0772104846521669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAg4Sb2I13_gen_5869_relaxed__1_relaxed.cif,-0.39757907,LiAg4Sb2I13_gen_5869_relaxed__1,3.2941176470588234,1.4043925160368613
CrystalLLM-with-sg,formula_LiCe2NdTe5_gen_9361_relaxed__1_relaxed.cif,0.9986645,-0.4615261715581638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCe2NdTe5_gen_9361_relaxed__1_relaxed.cif,-1.5919864,LiCe2NdTe5_gen_9361_relaxed__1,4.285714285714286,1.0301575072754257
CrystalLLM-with-sg,formula_LiCaPb2_gen_3104_relaxed__1_relaxed.cif,-0.0025356635,1.9692089333766974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaPb2_gen_3104_relaxed__1_relaxed.cif,-0.38393945,LiCaPb2_gen_3104_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2Sm3Hg2_gen_10513_relaxed__1_relaxed.cif,-0.0030346215,-0.6310809244214269,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Sm3Hg2_gen_10513_relaxed__1_relaxed.cif,-0.3622374,Li2Sm3Hg2_gen_10513_relaxed__1,4.6923076923076925,2.333192444323554
CrystalLLM-with-sg,formula_LiHg2Cl_gen_3578_relaxed__1_relaxed.cif,0.3541238,-1.0236235441509527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHg2Cl_gen_3578_relaxed__1_relaxed.cif,-1.3042521,LiHg2Cl_gen_3578_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Li2Ca2MgIn4Ga_gen_3240_relaxed__1_relaxed.cif,-0.0012809932,-3.202255558509437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ca2MgIn4Ga_gen_3240_relaxed__1_relaxed.cif,-0.1983743,Li2Ca2MgIn4Ga_gen_3240_relaxed__1,4.666666666666667,3.3993463423951895
CrystalLLM-with-sg,formula_LiHgHPt2_gen_685_relaxed__1_relaxed.cif,-0.0018584877,-26.74464437217079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHgHPt2_gen_685_relaxed__1_relaxed.cif,0.32159683,LiHgHPt2_gen_685_relaxed__1,4.0,1.2649110640673518
CrystalLLM-with-sg,formula_LiCuSiF6_gen_9280_relaxed__1_relaxed.cif,0.99893713,-2.766626914562513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCuSiF6_gen_9280_relaxed__1_relaxed.cif,-2.6922557,LiCuSiF6_gen_9280_relaxed__1,1.75,1.0897247358851685
CrystalLLM-with-sg,formula_LaPr2Nd7Sm2_gen_6377_relaxed__1_relaxed.cif,-0.0005015321,1.9200167486709168e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr2Nd7Sm2_gen_6377_relaxed__1_relaxed.cif,0.031117395,LaPr2Nd7Sm2_gen_6377_relaxed__1,9.7,1.7349351572897473
CrystalLLM-with-sg,formula_LaCeInSn_gen_688_relaxed__1_relaxed.cif,0.0012689009,-0.9464012334769404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCeInSn_gen_688_relaxed__1_relaxed.cif,-0.572188,LaCeInSn_gen_688_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li4P2H_gen_1779_relaxed__1_relaxed.cif,0.9963449,-0.3387131935130281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4P2H_gen_1779_relaxed__1_relaxed.cif,-0.48651323,Li4P2H_gen_1779_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Li2Sn5Hg_gen_50_relaxed__1_relaxed.cif,-0.0022114962,-0.7560609994681281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Sn5Hg_gen_50_relaxed__1_relaxed.cif,-0.06616605,Li2Sn5Hg_gen_50_relaxed__1,9.25,0.6614378277661477
CrystalLLM-with-sg,formula_LiHg3(PPt3)2_gen_1251_relaxed__1_relaxed.cif,-0.0021380559,-0.0413155100043185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHg3(PPt3)2_gen_1251_relaxed__1_relaxed.cif,-0.3724168,LiHg3(PPt3)2_gen_1251_relaxed__1,3.1818181818181817,1.526623238522424
CrystalLLM-with-sg,formula_Li2Mg2Tl5_gen_4131_relaxed__1_relaxed.cif,-0.00031190366,-6.625305330846969e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mg2Tl5_gen_4131_relaxed__1_relaxed.cif,-0.12793954,Li2Mg2Tl5_gen_4131_relaxed__1,9.875,1.79843682124227
CrystalLLM-with-sg,formula_LaTb11(DyY)2_gen_9185_relaxed__1_relaxed.cif,-0.0012357086,-0.0420838039955029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb11(DyY)2_gen_9185_relaxed__1_relaxed.cif,0.06049651,LaTb11(DyY)2_gen_9185_relaxed__1,6.571428571428571,2.0603150145508513
CrystalLLM-with-sg,formula_Li5Pb2Au_gen_3358_relaxed__1_relaxed.cif,-0.0032400563,1.0060379187646726e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Pb2Au_gen_3358_relaxed__1_relaxed.cif,-0.41499135,Li5Pb2Au_gen_3358_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiCdPO4_gen_4128_relaxed__1_relaxed.cif,0.9993553,-1.815810341723931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCdPO4_gen_4128_relaxed__1_relaxed.cif,-2.2583652,LiCdPO4_gen_4128_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_LiHfTiOs_gen_2622_relaxed__1_relaxed.cif,1.0005254,-3.791103313982165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHfTiOs_gen_2622_relaxed__1_relaxed.cif,0.42520908,LiHfTiOs_gen_2622_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Li(Cu2Si)2_gen_8898_relaxed__1_relaxed.cif,-0.00016074255,-9.328826331789722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(Cu2Si)2_gen_8898_relaxed__1_relaxed.cif,0.00037023425,Li(Cu2Si)2_gen_8898_relaxed__1,4.4,2.3323807579381204
CrystalLLM-with-sg,formula_LaSmMgIn_gen_11681_relaxed__1_relaxed.cif,-0.001547724,-1.1841099533327268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSmMgIn_gen_11681_relaxed__1_relaxed.cif,0.15441287,LaSmMgIn_gen_11681_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Li3VCr(SiO5)2_gen_7207_relaxed__1_relaxed.cif,0.99953914,-0.2765487832777424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3VCr(SiO5)2_gen_7207_relaxed__1_relaxed.cif,-2.4857836,Li3VCr(SiO5)2_gen_7207_relaxed__1,2.2941176470588234,1.2254509797646858
CrystalLLM-with-sg,formula_Li3Fe5O3F8_gen_339_relaxed__1_relaxed.cif,0.99919164,-1.1696988643339987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Fe5O3F8_gen_339_relaxed__1_relaxed.cif,-2.0351932,Li3Fe5O3F8_gen_339_relaxed__1,2.7777777777777777,1.314684396244359
CrystalLLM-with-sg,formula_Li2AlSb_gen_3332_relaxed__1_relaxed.cif,0.0011622682,-1.8805291874677053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AlSb_gen_3332_relaxed__1_relaxed.cif,-0.29283005,Li2AlSb_gen_3332_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_Li(NdFe)2_gen_7768_relaxed__1_relaxed.cif,-0.00089564174,-3.135971731661072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(NdFe)2_gen_7768_relaxed__1_relaxed.cif,0.7338911,Li(NdFe)2_gen_7768_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_LaTb9Ce2_gen_328_relaxed__1_relaxed.cif,-0.00077373534,-2.9502161627779005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb9Ce2_gen_328_relaxed__1_relaxed.cif,0.047714755,LaTb9Ce2_gen_328_relaxed__1,8.0,3.24037034920393
CrystalLLM-with-sg,formula_LiCaSmTl_gen_1147_relaxed__1_relaxed.cif,-0.00077018887,-1.8708093942908413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaSmTl_gen_1147_relaxed__1_relaxed.cif,-0.2143362,LiCaSmTl_gen_1147_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiInHg2_gen_4960_relaxed__1_relaxed.cif,-0.002137944,-0.9826883270843996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiInHg2_gen_4960_relaxed__1_relaxed.cif,-0.18348071,LiInHg2_gen_4960_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_LiHoSnSe4_gen_10634_relaxed__1_relaxed.cif,0.9997077,-0.4345294641662473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHoSnSe4_gen_10634_relaxed__1_relaxed.cif,-1.4243873,LiHoSnSe4_gen_10634_relaxed__1,3.0,1.5275252316519468
CrystalLLM-with-sg,formula_Li8AgAu4_gen_8056_relaxed__1_relaxed.cif,-0.00093830377,-3.228523815660117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li8AgAu4_gen_8056_relaxed__1_relaxed.cif,-0.12443034,Li8AgAu4_gen_8056_relaxed__1,5.555555555555555,3.3701668640229117
CrystalLLM-with-sg,formula_Li(InAg)4_gen_3907_relaxed__1_relaxed.cif,-0.0008657798,-0.2598357615347996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(InAg)4_gen_3907_relaxed__1_relaxed.cif,-0.04805033,Li(InAg)4_gen_3907_relaxed__1,11.555555555555555,0.49690399499995325
CrystalLLM-with-sg,formula_LaTb2Er3_gen_2496_relaxed__1_relaxed.cif,-0.0005473718,-0.2676863125466296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb2Er3_gen_2496_relaxed__1_relaxed.cif,0.06986962,LaTb2Er3_gen_2496_relaxed__1,8.285714285714286,0.45175395145262565
CrystalLLM-with-sg,formula_Li5CdPd4_gen_7555_relaxed__1_relaxed.cif,-0.002715882,-3.4498506362049595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5CdPd4_gen_7555_relaxed__1_relaxed.cif,-0.28733438,Li5CdPd4_gen_7555_relaxed__1,5.636363636363637,3.3917742011232055
CrystalLLM-with-sg,formula_Li5Ca4_gen_7138_relaxed__1_relaxed.cif,-0.0045734346,-1.3810031554194917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Ca4_gen_7138_relaxed__1_relaxed.cif,0.021207541,Li5Ca4_gen_7138_relaxed__1,8.0,3.286335345030997
CrystalLLM-with-sg,formula_Li6CoN2_gen_2357_relaxed__1_relaxed.cif,-0.0021866448,-2.0442811754986816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6CoN2_gen_2357_relaxed__1_relaxed.cif,-0.3274737,Li6CoN2_gen_2357_relaxed__1,6.2,3.9698866482558417
CrystalLLM-with-sg,formula_LiHo3Tm3Te8_gen_2924_relaxed__1_relaxed.cif,-0.0009831227,-0.3576282128590859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHo3Tm3Te8_gen_2924_relaxed__1_relaxed.cif,-1.4262553,LiHo3Tm3Te8_gen_2924_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Li4Ag4Hg2Au_gen_627_relaxed__1_relaxed.cif,-0.0009831041,-0.0112268269642741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Ag4Hg2Au_gen_627_relaxed__1_relaxed.cif,-0.27238688,Li4Ag4Hg2Au_gen_627_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_LiCuAgPd_gen_5647_relaxed__1_relaxed.cif,0.0003016889,-6.379735432229022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCuAgPd_gen_5647_relaxed__1_relaxed.cif,-0.12636033,LiCuAgPd_gen_5647_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiHg8_gen_963_relaxed__1_relaxed.cif,-0.004295476,-0.4675610034096338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHg8_gen_963_relaxed__1_relaxed.cif,-0.311661,LiHg8_gen_963_relaxed__1,8.0,2.0
CrystalLLM-with-sg,formula_LiEr2Al4Pd3_gen_4738_relaxed__1_relaxed.cif,-0.00072083995,-3.576043764921865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEr2Al4Pd3_gen_4738_relaxed__1_relaxed.cif,-0.6676012,LiEr2Al4Pd3_gen_4738_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_LiErLuIn_gen_6215_relaxed__1_relaxed.cif,0.00024141371,-171.65700647733144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiErLuIn_gen_6215_relaxed__1_relaxed.cif,-0.40423346,LiErLuIn_gen_6215_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Li3La3(AsS4)2_gen_4073_relaxed__1_relaxed.cif,0.99852824,-5.613961272915673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3La3(AsS4)2_gen_4073_relaxed__1_relaxed.cif,-1.2145095,Li3La3(AsS4)2_gen_4073_relaxed__1,2.2857142857142856,1.8294640678379568
CrystalLLM-with-sg,formula_LaCe(DySb2)2_gen_4003_relaxed__1_relaxed.cif,-0.0006170869,-5.499643192423399e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCe(DySb2)2_gen_4003_relaxed__1_relaxed.cif,-1.2748469,LaCe(DySb2)2_gen_4003_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2TlIn_gen_1364_relaxed__1_relaxed.cif,-0.0016188137,-2.962046656265159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2TlIn_gen_1364_relaxed__1_relaxed.cif,-0.053930953,Li2TlIn_gen_1364_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_Li2InHg5_gen_6596_relaxed__1_relaxed.cif,-0.0030283742,-4.139052338734449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2InHg5_gen_6596_relaxed__1_relaxed.cif,-0.065391265,Li2InHg5_gen_6596_relaxed__1,5.166666666666667,1.0671873729054748
CrystalLLM-with-sg,formula_LaSc5_gen_1130_relaxed__1_relaxed.cif,-0.0019035116,-3.386600651057557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSc5_gen_1130_relaxed__1_relaxed.cif,0.36229005,LaSc5_gen_1130_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_LiCa_gen_9772_relaxed__1_relaxed.cif,-0.0034035742,-1.3215833948393885e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa_gen_9772_relaxed__1_relaxed.cif,0.00052057207,LiCa_gen_9772_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaMgZnAu_gen_1707_relaxed__1_relaxed.cif,1.1410564e-05,-0.4177225055274176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaMgZnAu_gen_1707_relaxed__1_relaxed.cif,-0.83685565,LaMgZnAu_gen_1707_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiCe(ZnAu)2_gen_6237_relaxed__1_relaxed.cif,-0.0017893538,-0.5511794613844637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCe(ZnAu)2_gen_6237_relaxed__1_relaxed.cif,-0.5215935,LiCe(ZnAu)2_gen_6237_relaxed__1,7.0,4.281744192888376
CrystalLLM-with-sg,formula_Li2Tl_gen_11657_relaxed__1_relaxed.cif,-0.0016430467,-6.628968052850349e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Tl_gen_11657_relaxed__1_relaxed.cif,-0.13146466,Li2Tl_gen_11657_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li2CaVF8_gen_5210_relaxed__1_relaxed.cif,1.0013921,-6.729522973839047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaVF8_gen_5210_relaxed__1_relaxed.cif,-2.6348925,Li2CaVF8_gen_5210_relaxed__1,1.4285714285714286,0.4948716593053935
CrystalLLM-with-sg,formula_Li5ScC3N7_gen_4416_relaxed__1_relaxed.cif,1.0012391,-0.262840190148096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5ScC3N7_gen_4416_relaxed__1_relaxed.cif,-0.7387639,Li5ScC3N7_gen_4416_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_LiCaGa2_gen_5306_relaxed__1_relaxed.cif,-0.002765283,-0.867378744157284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaGa2_gen_5306_relaxed__1_relaxed.cif,-0.31494182,LiCaGa2_gen_5306_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li13Tl(InHg)3_gen_7887_relaxed__1_relaxed.cif,-0.0041683055,-0.2157718741757368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li13Tl(InHg)3_gen_7887_relaxed__1_relaxed.cif,-0.27974263,Li13Tl(InHg)3_gen_7887_relaxed__1,5.7894736842105265,1.672657745481127
CrystalLLM-with-sg,formula_LiClO4_gen_7047_relaxed__1_relaxed.cif,-1.8179417e-06,-1.1631119957283065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiClO4_gen_7047_relaxed__1_relaxed.cif,-0.6544473,LiClO4_gen_7047_relaxed__1,1.5,0.7637626158259734
CrystalLLM-with-sg,formula_LiAgAu2_gen_3602_relaxed__1_relaxed.cif,-0.0017094165,-5.170702495405212e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAgAu2_gen_3602_relaxed__1_relaxed.cif,-0.29547697,LiAgAu2_gen_3602_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiAgSb2_gen_589_relaxed__1_relaxed.cif,-0.0017767623,-1.4240681753389846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAgSb2_gen_589_relaxed__1_relaxed.cif,-0.14318527,LiAgSb2_gen_589_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_LaIn3Hg2_gen_9037_relaxed__1_relaxed.cif,-0.0010584146,-0.9511779693124728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaIn3Hg2_gen_9037_relaxed__1_relaxed.cif,-0.41635463,LaIn3Hg2_gen_9037_relaxed__1,7.0,1.4142135623730951
CrystalLLM-with-sg,formula_La8ZnAg2_gen_4031_relaxed__1_relaxed.cif,0.0008534156,-1.6868084599796156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8ZnAg2_gen_4031_relaxed__1_relaxed.cif,-0.28179234,La8ZnAg2_gen_4031_relaxed__1,4.888888888888889,2.8458329944145997
CrystalLLM-with-sg,formula_LaCe2(ErTe2)3_gen_11138_relaxed__1_relaxed.cif,0.0012081712,-1.1649447090952656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCe2(ErTe2)3_gen_11138_relaxed__1_relaxed.cif,-1.3797586,LaCe2(ErTe2)3_gen_11138_relaxed__1,3.4285714285714284,0.7284313590846836
CrystalLLM-with-sg,formula_LaPr4Er3S8_gen_7741_relaxed__1_relaxed.cif,0.00048416108,-9.788501041755613e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr4Er3S8_gen_7741_relaxed__1_relaxed.cif,-2.1422558,LaPr4Er3S8_gen_7741_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaY(ScAs2)2_gen_7283_relaxed__1_relaxed.cif,0.9986584,-0.1032988732342413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaY(ScAs2)2_gen_7283_relaxed__1_relaxed.cif,-1.2205423,LaY(ScAs2)2_gen_7283_relaxed__1,4.857142857142857,1.2453996981544784
CrystalLLM-with-sg,formula_Li2CdSn_gen_4625_relaxed__1_relaxed.cif,0.0005723275,-3.318645567204497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CdSn_gen_4625_relaxed__1_relaxed.cif,-0.31379145,Li2CdSn_gen_4625_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LaPrNd2_gen_5225_relaxed__1_relaxed.cif,-0.00019285828,-2.4117024391619823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrNd2_gen_5225_relaxed__1_relaxed.cif,0.74630344,LaPrNd2_gen_5225_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Li(TbNi)2_gen_6226_relaxed__1_relaxed.cif,-0.0014631227,-1.1808470628019244e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(TbNi)2_gen_6226_relaxed__1_relaxed.cif,-0.34061986,Li(TbNi)2_gen_6226_relaxed__1,3.6,1.9595917942265426
CrystalLLM-with-sg,formula_LiAg2_gen_6467_relaxed__1_relaxed.cif,-0.0017496943,-2.0003147987821026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAg2_gen_6467_relaxed__1_relaxed.cif,-0.20646356,LiAg2_gen_6467_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LaNdDy6_gen_517_relaxed__1_relaxed.cif,-0.00070865825,-1.0276120741011965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdDy6_gen_517_relaxed__1_relaxed.cif,0.05180502,LaNdDy6_gen_517_relaxed__1,9.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_LiInNiAu_gen_5187_relaxed__1_relaxed.cif,-0.0016328022,-2.9214598733726573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiInNiAu_gen_5187_relaxed__1_relaxed.cif,-0.20983332,LiInNiAu_gen_5187_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La8ZnAs(PBr2)2_gen_11644_relaxed__1_relaxed.cif,0.00084414333,-1.6911026832227891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8ZnAs(PBr2)2_gen_11644_relaxed__1_relaxed.cif,-1.2463576,La8ZnAs(PBr2)2_gen_11644_relaxed__1,3.142857142857143,0.9897433186107869
CrystalLLM-with-sg,formula_LiGa2Ag_gen_6333_relaxed__1_relaxed.cif,-0.001956772,-1.1885863620098778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiGa2Ag_gen_6333_relaxed__1_relaxed.cif,-0.14414716,LiGa2Ag_gen_6333_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li(ZnGa)3_gen_3890_relaxed__1_relaxed.cif,-0.0018960126,-0.0334959265977021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(ZnGa)3_gen_3890_relaxed__1_relaxed.cif,-0.1354777,Li(ZnGa)3_gen_3890_relaxed__1,9.4,1.9252705437591533
CrystalLLM-with-sg,formula_LiAlZn2_gen_4590_relaxed__1_relaxed.cif,-0.00056124106,-2.3381867658273685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAlZn2_gen_4590_relaxed__1_relaxed.cif,0.34089744,LiAlZn2_gen_4590_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Li2AgHgF8_gen_10787_relaxed__1_relaxed.cif,0.9986266,-1.5205890245668376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AgHgF8_gen_10787_relaxed__1_relaxed.cif,-1.9479935,Li2AgHgF8_gen_10787_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_Li2LuGa_gen_4365_relaxed__1_relaxed.cif,-0.0014953613,-0.9180578000954364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2LuGa_gen_4365_relaxed__1_relaxed.cif,-0.06938459,Li2LuGa_gen_4365_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiHg2Pb_gen_1683_relaxed__1_relaxed.cif,-0.0024957731,-1.1147371044063045e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHg2Pb_gen_1683_relaxed__1_relaxed.cif,-0.3237189,LiHg2Pb_gen_1683_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2HoCuPd4_gen_4967_relaxed__1_relaxed.cif,-0.0008126646,-1.0686847912343624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2HoCuPd4_gen_4967_relaxed__1_relaxed.cif,-0.70798576,Li2HoCuPd4_gen_4967_relaxed__1,7.0,0.7071067811865476
CrystalLLM-with-sg,formula_LaNdCu2_gen_9386_relaxed__1_relaxed.cif,-0.00090000033,-2.6320843978302464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdCu2_gen_9386_relaxed__1_relaxed.cif,-0.028569877,LaNdCu2_gen_9386_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_LiAl2Zn2Ga_gen_4093_relaxed__1_relaxed.cif,-0.0017677136,-2.355151272089642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAl2Zn2Ga_gen_4093_relaxed__1_relaxed.cif,-0.10905537,LiAl2Zn2Ga_gen_4093_relaxed__1,8.5,3.2015621187164243
CrystalLLM-with-sg,formula_Li2H(Pd2Au)2_gen_10978_relaxed__1_relaxed.cif,-0.001906056,-0.0737158982476932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2H(Pd2Au)2_gen_10978_relaxed__1_relaxed.cif,-0.37752205,Li2H(Pd2Au)2_gen_10978_relaxed__1,3.1666666666666665,2.3392781412697
CrystalLLM-with-sg,formula_LaTbO3_gen_3976_relaxed__1_relaxed.cif,1.0011247,-3.683352225395821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbO3_gen_3976_relaxed__1_relaxed.cif,-3.2104445,LaTbO3_gen_3976_relaxed__1,2.6666666666666665,1.3743685418725538
CrystalLLM-with-sg,formula_Li3In_gen_2272_relaxed__1_relaxed.cif,-0.002363965,-3.536110485288094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3In_gen_2272_relaxed__1_relaxed.cif,-0.1826462,Li3In_gen_2272_relaxed__1,6.5,4.5
CrystalLLM-with-sg,formula_Li2Ce3Ti3N8_gen_5257_relaxed__1_relaxed.cif,-0.0012604892,-6.808143015386015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ce3Ti3N8_gen_5257_relaxed__1_relaxed.cif,-1.3669418,Li2Ce3Ti3N8_gen_5257_relaxed__1,2.8125,1.3792547806696194
CrystalLLM-with-sg,formula_LiLa2Al6Co_gen_4817_relaxed__1_relaxed.cif,-0.00088534504,-3.114231070548489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2Al6Co_gen_4817_relaxed__1_relaxed.cif,0.4109666,LiLa2Al6Co_gen_4817_relaxed__1,5.8,6.2417946137308915
CrystalLLM-with-sg,formula_LiHo2Si4Pt3_gen_6917_relaxed__1_relaxed.cif,-0.00069112703,-0.3457752877631406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHo2Si4Pt3_gen_6917_relaxed__1_relaxed.cif,-1.0128587,LiHo2Si4Pt3_gen_6917_relaxed__1,5.6,4.317406628984581
CrystalLLM-with-sg,formula_LiAl4Cu5_gen_6933_relaxed__1_relaxed.cif,0.00042570755,-1.6855667156730765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAl4Cu5_gen_6933_relaxed__1_relaxed.cif,-0.24192005,LiAl4Cu5_gen_6933_relaxed__1,9.428571428571429,1.6781914463529615
CrystalLLM-with-sg,formula_Li2Tm3Pb_gen_5093_relaxed__1_relaxed.cif,-0.0013224185,-1.328536138296786e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Tm3Pb_gen_5093_relaxed__1_relaxed.cif,-0.17927276,Li2Tm3Pb_gen_5093_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiHo2Hg3_gen_2861_relaxed__1_relaxed.cif,-0.002195038,-9.7184764450387e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHo2Hg3_gen_2861_relaxed__1_relaxed.cif,-0.45852256,LiHo2Hg3_gen_2861_relaxed__1,8.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_LiDy(CuGe)2_gen_8589_relaxed__1_relaxed.cif,-0.00049576163,-1.0914234127777801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDy(CuGe)2_gen_8589_relaxed__1_relaxed.cif,-0.49644676,LiDy(CuGe)2_gen_8589_relaxed__1,8.0,3.7859388972001824
CrystalLLM-with-sg,formula_Li2GePt_gen_5719_relaxed__1_relaxed.cif,0.99555564,-7.810267393507204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2GePt_gen_5719_relaxed__1_relaxed.cif,-0.12543015,Li2GePt_gen_5719_relaxed__1,2.272727272727273,1.28564869306645
CrystalLLM-with-sg,formula_LaSmOs_gen_5114_relaxed__1_relaxed.cif,0.00040975213,-5.284401269562931e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSmOs_gen_5114_relaxed__1_relaxed.cif,0.023514062,LaSmOs_gen_5114_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Li5Cd6Ge_gen_1172_relaxed__1_relaxed.cif,-0.0013483204,-1.8177648744491164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Cd6Ge_gen_1172_relaxed__1_relaxed.cif,-0.21868578,Li5Cd6Ge_gen_1172_relaxed__1,7.0,2.179449471770337
CrystalLLM-with-sg,formula_La8Co2Ag_gen_1045_relaxed__1_relaxed.cif,-0.00020733476,-0.0710572810511318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Co2Ag_gen_1045_relaxed__1_relaxed.cif,-0.16442277,La8Co2Ag_gen_1045_relaxed__1,2.9,2.1656407827707715
CrystalLLM-with-sg,formula_LiIn_gen_2351_relaxed__1_relaxed.cif,-0.0029210076,-1.2201520051653338e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiIn_gen_2351_relaxed__1_relaxed.cif,-0.2738632,LiIn_gen_2351_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiHo2Ru_gen_9341_relaxed__1_relaxed.cif,-0.0016730353,-6.308217795463365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHo2Ru_gen_9341_relaxed__1_relaxed.cif,-0.28872228,LiHo2Ru_gen_9341_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Li2PrAgI6_gen_7014_relaxed__1_relaxed.cif,0.999092,-0.025371729964436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2PrAgI6_gen_7014_relaxed__1_relaxed.cif,-1.2899598,Li2PrAgI6_gen_7014_relaxed__1,3.0833333333333335,1.8008485654145259
CrystalLLM-with-sg,formula_LaSiPd_gen_5687_relaxed__1_relaxed.cif,-5.7131052e-05,-1.2003877622779817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSiPd_gen_5687_relaxed__1_relaxed.cif,-0.973209,LaSiPd_gen_5687_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_LiHfN2_gen_1659_relaxed__1_relaxed.cif,0.99859333,-3.444641880979064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHfN2_gen_1659_relaxed__1_relaxed.cif,-1.1251895,LiHfN2_gen_1659_relaxed__1,3.6,2.3323807579381204
CrystalLLM-with-sg,formula_Li5Cu2Ag3Pt2_gen_7342_relaxed__1_relaxed.cif,-0.002566494,-0.9125974135098766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Cu2Ag3Pt2_gen_7342_relaxed__1_relaxed.cif,-0.35066262,Li5Cu2Ag3Pt2_gen_7342_relaxed__1,6.666666666666667,1.4907119849998598
CrystalLLM-with-sg,formula_Li2MgSiO4_gen_8848_relaxed__1_relaxed.cif,1.0006521,-0.1893236263718207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2MgSiO4_gen_8848_relaxed__1_relaxed.cif,-2.9555254,Li2MgSiO4_gen_8848_relaxed__1,2.4375,1.4563975247163805
CrystalLLM-with-sg,formula_LaSm6Er3Tm2_gen_209_relaxed__1_relaxed.cif,-0.00079767033,-0.6782956079461228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm6Er3Tm2_gen_209_relaxed__1_relaxed.cif,0.38263634,LaSm6Er3Tm2_gen_209_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_Li5Zn4Ga_gen_4368_relaxed__1_relaxed.cif,-0.0025325455,-1.5902401897596464e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Zn4Ga_gen_4368_relaxed__1_relaxed.cif,-0.25948006,Li5Zn4Ga_gen_4368_relaxed__1,7.944444444444445,0.2290614236454256
CrystalLLM-with-sg,formula_Li(Dy4Ir)2_gen_1265_relaxed__1_relaxed.cif,-0.000560306,-0.4935883200854381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(Dy4Ir)2_gen_1265_relaxed__1_relaxed.cif,-0.32069516,Li(Dy4Ir)2_gen_1265_relaxed__1,2.5714285714285716,1.9166296949998196
CrystalLLM-with-sg,formula_Li2SnAuBr6_gen_11632_relaxed__1_relaxed.cif,0.9981148,-0.2173087684226704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2SnAuBr6_gen_11632_relaxed__1_relaxed.cif,-1.3128625,Li2SnAuBr6_gen_11632_relaxed__1,2.7777777777777777,0.7856742013183862
CrystalLLM-with-sg,formula_Li2Cu5GeTe6_gen_11610_relaxed__1_relaxed.cif,1.0000396,-0.0445901294840197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cu5GeTe6_gen_11610_relaxed__1_relaxed.cif,-0.49219927,Li2Cu5GeTe6_gen_11610_relaxed__1,4.384615384615385,1.002954216185023
CrystalLLM-with-sg,formula_LiCeGa_gen_7077_relaxed__1_relaxed.cif,-0.0026124455,-1.7667927754067914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeGa_gen_7077_relaxed__1_relaxed.cif,-0.43469325,LiCeGa_gen_7077_relaxed__1,4.166666666666667,1.3437096247164249
CrystalLLM-with-sg,formula_LaTb11_gen_9949_relaxed__1_relaxed.cif,-0.00033953786,-1.7807657162936843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb11_gen_9949_relaxed__1_relaxed.cif,0.20594865,LaTb11_gen_9949_relaxed__1,6.5,0.5
CrystalLLM-with-sg,formula_La8Os3RhBr4_gen_4151_relaxed__1_relaxed.cif,-0.00032038614,-8.631581951961745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Os3RhBr4_gen_4151_relaxed__1_relaxed.cif,-1.1783453,La8Os3RhBr4_gen_4151_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_LaNdCo2_gen_2339_relaxed__1_relaxed.cif,-0.0015639924,-0.0268095359814224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdCo2_gen_2339_relaxed__1_relaxed.cif,-0.085295804,LaNdCo2_gen_2339_relaxed__1,2.5,0.5
CrystalLLM-with-sg,formula_LaHgSb2_gen_3204_relaxed__1_relaxed.cif,-0.00069040805,-1.225705699354296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaHgSb2_gen_3204_relaxed__1_relaxed.cif,-0.5989982,LaHgSb2_gen_3204_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiCuF3_gen_2202_relaxed__1_relaxed.cif,-0.0016221069,-5.879559031887536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCuF3_gen_2202_relaxed__1_relaxed.cif,-2.2769957,LiCuF3_gen_2202_relaxed__1,3.2,0.39999999999999997
CrystalLLM-with-sg,formula_LaGa2PtRh_gen_2768_relaxed__1_relaxed.cif,-0.0011323281,-2.91227339509534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaGa2PtRh_gen_2768_relaxed__1_relaxed.cif,-0.7252064,LaGa2PtRh_gen_2768_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_LaPr2Cd_gen_3079_relaxed__1_relaxed.cif,-0.00046722963,-3.2556244533575384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr2Cd_gen_3079_relaxed__1_relaxed.cif,-0.1621864,LaPr2Cd_gen_3079_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_LaPrTl_gen_8149_relaxed__1_relaxed.cif,-5.2969903e-05,5.385177873967287e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrTl_gen_8149_relaxed__1_relaxed.cif,-0.2916878,LaPrTl_gen_8149_relaxed__1,4.0,4.242640687119285
CrystalLLM-with-sg,formula_Li2(MgAu)3_gen_6187_relaxed__1_relaxed.cif,-0.00028336793,-3.737489158459214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2(MgAu)3_gen_6187_relaxed__1_relaxed.cif,-0.47282642,Li2(MgAu)3_gen_6187_relaxed__1,4.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_LaBeGe2Au_gen_8662_relaxed__1_relaxed.cif,0.00039178506,-2.0081005827257363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaBeGe2Au_gen_8662_relaxed__1_relaxed.cif,-0.50262296,LaBeGe2Au_gen_8662_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_LiInGa_gen_8113_relaxed__1_relaxed.cif,-0.002272077,-1.567946950407587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiInGa_gen_8113_relaxed__1_relaxed.cif,-0.20228106,LiInGa_gen_8113_relaxed__1,8.0,1.632993161855452
CrystalLLM-with-sg,formula_LaPrDy3Ho_gen_8706_relaxed__1_relaxed.cif,-0.0012796633,-5.125837149235146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrDy3Ho_gen_8706_relaxed__1_relaxed.cif,-0.120024115,LaPrDy3Ho_gen_8706_relaxed__1,4.166666666666667,3.624760528488591
CrystalLLM-with-sg,formula_LiAg_gen_3557_relaxed__1_relaxed.cif,-0.0014935955,-1.4490798447746685e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAg_gen_3557_relaxed__1_relaxed.cif,-0.22453186,LiAg_gen_3557_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_La7Cu3Pd2Rh5Cl_gen_9835_relaxed__1_relaxed.cif,0.6396601,-0.6341554291018787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La7Cu3Pd2Rh5Cl_gen_9835_relaxed__1_relaxed.cif,-1.3950547,La7Cu3Pd2Rh5Cl_gen_9835_relaxed__1,3.5,1.9621416870348585
CrystalLLM-with-sg,formula_LaNdHo3Er_gen_6708_relaxed__1_relaxed.cif,-0.00048709288,-0.4875667551529928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdHo3Er_gen_6708_relaxed__1_relaxed.cif,0.07188831,LaNdHo3Er_gen_6708_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_La6Tb2Mg_gen_3771_relaxed__1_relaxed.cif,-0.0007463284,4.135665747327869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Tb2Mg_gen_3771_relaxed__1_relaxed.cif,0.020725474,La6Tb2Mg_gen_3771_relaxed__1,10.0,2.943920288775949
CrystalLLM-with-sg,formula_LaCoNiAs2_gen_8538_relaxed__1_relaxed.cif,-0.000816755,-4.405785101209728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCoNiAs2_gen_8538_relaxed__1_relaxed.cif,-0.041239947,LaCoNiAs2_gen_8538_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_La6Ge2P3Cl_gen_7734_relaxed__1_relaxed.cif,0.0016601086,-5.678295903985939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Ge2P3Cl_gen_7734_relaxed__1_relaxed.cif,-1.8595729,La6Ge2P3Cl_gen_7734_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_LaSm_gen_6227_relaxed__1_relaxed.cif,-0.0008632466,-0.3318817569370858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm_gen_6227_relaxed__1_relaxed.cif,0.02199097,LaSm_gen_6227_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La8Te4Ir3Se_gen_10464_relaxed__1_relaxed.cif,0.00062977895,-8.497386115323653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Te4Ir3Se_gen_10464_relaxed__1_relaxed.cif,-1.7362484,La8Te4Ir3Se_gen_10464_relaxed__1,5.4,1.2
CrystalLLM-with-sg,formula_Li3Mn2P(O2F)3_gen_4629_relaxed__1_relaxed.cif,1.0000728,-3.4664285063464733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Mn2P(O2F)3_gen_4629_relaxed__1_relaxed.cif,-2.624973,Li3Mn2P(O2F)3_gen_4629_relaxed__1,2.2666666666666666,1.0624918300339485
CrystalLLM-with-sg,formula_LiAl2Ga_gen_876_relaxed__1_relaxed.cif,-0.0017322376,-3.2302863700349147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAl2Ga_gen_876_relaxed__1_relaxed.cif,-0.17465326,LiAl2Ga_gen_876_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_Li2Au_gen_7808_relaxed__1_relaxed.cif,-0.0020795763,-7.573175753943732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Au_gen_7808_relaxed__1_relaxed.cif,-0.5296476,Li2Au_gen_7808_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiI_gen_3554_relaxed__1_relaxed.cif,0.9975406,1.142261772614273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiI_gen_3554_relaxed__1_relaxed.cif,-1.1702795,LiI_gen_3554_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LaTlInPb_gen_1185_relaxed__1_relaxed.cif,0.0007218793,-1.647343934630536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTlInPb_gen_1185_relaxed__1_relaxed.cif,-0.029469416,LaTlInPb_gen_1185_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_LiCeHo2_gen_9422_relaxed__1_relaxed.cif,-0.001334969,-9.761767689115412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeHo2_gen_9422_relaxed__1_relaxed.cif,0.13310409,LiCeHo2_gen_9422_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_LaCuGe3_gen_5787_relaxed__1_relaxed.cif,-0.0007086396,-0.8073223908835885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCuGe3_gen_5787_relaxed__1_relaxed.cif,-0.45919088,LaCuGe3_gen_5787_relaxed__1,4.6,3.2924155266308657
CrystalLLM-with-sg,formula_LiCaAs2_gen_2237_relaxed__1_relaxed.cif,0.9959825,-0.0930171375961144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaAs2_gen_2237_relaxed__1_relaxed.cif,-0.83486676,LiCaAs2_gen_2237_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_LaPb2Au_gen_2052_relaxed__1_relaxed.cif,0.00012665987,-2.039058454004194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPb2Au_gen_2052_relaxed__1_relaxed.cif,0.4849927,LaPb2Au_gen_2052_relaxed__1,3.5,0.8660254037844386
CrystalLLM-with-sg,formula_Li2In3Ag9Sn2_gen_2996_relaxed__1_relaxed.cif,-0.00025572628,-0.026001501156087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2In3Ag9Sn2_gen_2996_relaxed__1_relaxed.cif,-0.059910238,Li2In3Ag9Sn2_gen_2996_relaxed__1,8.88888888888889,2.1829869671542776
CrystalLLM-with-sg,formula_LaGeRu_gen_7273_relaxed__1_relaxed.cif,-0.0006874129,-1.2869052946085478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaGeRu_gen_7273_relaxed__1_relaxed.cif,-0.6745961,LaGeRu_gen_7273_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_LaTl(SnBr4)2_gen_2488_relaxed__1_relaxed.cif,0.9991659,-0.855789200114124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTl(SnBr4)2_gen_2488_relaxed__1_relaxed.cif,-1.7143257,LaTl(SnBr4)2_gen_2488_relaxed__1,4.444444444444445,2.454524670486058
CrystalLLM-with-sg,formula_Li2ZnSn_gen_8237_relaxed__1_relaxed.cif,0.001156088,-1.1298437509756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2ZnSn_gen_8237_relaxed__1_relaxed.cif,-0.24288395,Li2ZnSn_gen_8237_relaxed__1,6.583333333333333,1.7057907908715602
CrystalLLM-with-sg,formula_LiCd2IrF8_gen_2414_relaxed__1_relaxed.cif,0.99774027,-1.0041325690140914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCd2IrF8_gen_2414_relaxed__1_relaxed.cif,-1.9685911,LiCd2IrF8_gen_2414_relaxed__1,2.0,1.1547005383792515
CrystalLLM-with-sg,formula_LaTbCd6_gen_8653_relaxed__1_relaxed.cif,-0.0008755028,-1.5861321700831537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbCd6_gen_8653_relaxed__1_relaxed.cif,-0.2638862,LaTbCd6_gen_8653_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_Li2La3PbCl12_gen_115_relaxed__1_relaxed.cif,0.9994786,-0.830281401568697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2La3PbCl12_gen_115_relaxed__1_relaxed.cif,-2.0973456,Li2La3PbCl12_gen_115_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_LiLa3Ru2_gen_10219_relaxed__1_relaxed.cif,-0.00047237054,-2.008547555577692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa3Ru2_gen_10219_relaxed__1_relaxed.cif,-0.10827857,LiLa3Ru2_gen_10219_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_LaNd(TlSe2)2_gen_1535_relaxed__1_relaxed.cif,0.9995568,-6.36263329387866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd(TlSe2)2_gen_1535_relaxed__1_relaxed.cif,-1.5728849,LaNd(TlSe2)2_gen_1535_relaxed__1,4.285714285714286,1.1605769149479943
CrystalLLM-with-sg,formula_LaTb2Pd_gen_10279_relaxed__1_relaxed.cif,-0.00083524734,-1.0982892284521195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb2Pd_gen_10279_relaxed__1_relaxed.cif,-0.8638531,LaTb2Pd_gen_10279_relaxed__1,6.0,1.2649110640673518
CrystalLLM-with-sg,formula_Li10Cd8Hg_gen_4853_relaxed__1_relaxed.cif,-0.005070843,-0.003882683223093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li10Cd8Hg_gen_4853_relaxed__1_relaxed.cif,-0.22903606,Li10Cd8Hg_gen_4853_relaxed__1,7.8,1.0770329614269007
CrystalLLM-with-sg,formula_LiH3Rh_gen_2433_relaxed__1_relaxed.cif,-0.0015205592,-2.8985132385276545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiH3Rh_gen_2433_relaxed__1_relaxed.cif,-0.4033172,LiH3Rh_gen_2433_relaxed__1,4.5,0.5
CrystalLLM-with-sg,formula_La8AgGeN3O_gen_3305_relaxed__1_relaxed.cif,-0.016784389,-1.1230354156767228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8AgGeN3O_gen_3305_relaxed__1_relaxed.cif,-1.9428048,La8AgGeN3O_gen_3305_relaxed__1,2.45,1.4654350889752845
CrystalLLM-with-sg,formula_Li3In5Sn2_gen_2655_relaxed__1_relaxed.cif,0.00029729307,-0.0383319471084954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3In5Sn2_gen_2655_relaxed__1_relaxed.cif,-0.20248619,Li3In5Sn2_gen_2655_relaxed__1,9.818181818181818,1.2662171161076472
CrystalLLM-with-sg,formula_Li3TaPb2O7F_gen_4030_relaxed__1_relaxed.cif,-0.00027982146,-3.7379822754778105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3TaPb2O7F_gen_4030_relaxed__1_relaxed.cif,-2.6110377,Li3TaPb2O7F_gen_4030_relaxed__1,3.5714285714285716,1.9897697538834456
CrystalLLM-with-sg,formula_Li2Mg2Cd_gen_10048_relaxed__1_relaxed.cif,-0.0017749444,-1.431482588986796e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mg2Cd_gen_10048_relaxed__1_relaxed.cif,-0.103077345,Li2Mg2Cd_gen_10048_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_LaCuSi_gen_3658_relaxed__1_relaxed.cif,4.9844384e-06,-9.129186133021118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCuSi_gen_3658_relaxed__1_relaxed.cif,-0.6074593,LaCuSi_gen_3658_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_LaZr2Ru_gen_6988_relaxed__1_relaxed.cif,-0.00023123622,-0.4185362812919934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaZr2Ru_gen_6988_relaxed__1_relaxed.cif,-0.2958901,LaZr2Ru_gen_6988_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_LaP_gen_4608_relaxed__1_relaxed.cif,4.568696e-05,-8.318789320703539e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaP_gen_4608_relaxed__1_relaxed.cif,-1.532341,LaP_gen_4608_relaxed__1,4.833333333333333,1.7716909687891083
CrystalLLM-with-sg,formula_Li2MgZn12CuAg2_gen_5101_relaxed__1_relaxed.cif,-0.0015571862,-1.0228244534740885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2MgZn12CuAg2_gen_5101_relaxed__1_relaxed.cif,-0.14182001,Li2MgZn12CuAg2_gen_5101_relaxed__1,7.222222222222222,2.615244954653293
CrystalLLM-with-sg,formula_Li3Mn2Cd(AsPd2)2_gen_1650_relaxed__1_relaxed.cif,0.00020160154,-0.1517752918740796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Mn2Cd(AsPd2)2_gen_1650_relaxed__1_relaxed.cif,-0.30752933,Li3Mn2Cd(AsPd2)2_gen_1650_relaxed__1,4.625,2.1758618981911515
CrystalLLM-with-sg,formula_LaCoOs_gen_9775_relaxed__1_relaxed.cif,-0.00086152926,-6.81379630331061e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCoOs_gen_9775_relaxed__1_relaxed.cif,-0.12965654,LaCoOs_gen_9775_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Li2AsIr_gen_798_relaxed__1_relaxed.cif,-0.00089123845,-4.2726476041254005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AsIr_gen_798_relaxed__1_relaxed.cif,1.4247684,Li2AsIr_gen_798_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2LaPrP2_gen_6161_relaxed__1_relaxed.cif,-1.726672e-05,-6.835886736430223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2LaPrP2_gen_6161_relaxed__1_relaxed.cif,-1.0957943,Li2LaPrP2_gen_6161_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_LiCa2InSn_gen_3670_relaxed__1_relaxed.cif,-8.27685e-05,-2.7829959341440933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa2InSn_gen_3670_relaxed__1_relaxed.cif,-0.29408258,LiCa2InSn_gen_3670_relaxed__1,4.8,2.7129319932501077
CrystalLLM-with-sg,formula_LaAuS2_gen_1555_relaxed__1_relaxed.cif,0.9990928,-0.3669584699775001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAuS2_gen_1555_relaxed__1_relaxed.cif,-1.6381257,LaAuS2_gen_1555_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_LiFeP3H4O11_gen_1684_relaxed__1_relaxed.cif,0.9995948,-0.4697287738985247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiFeP3H4O11_gen_1684_relaxed__1_relaxed.cif,-1.7297208,LiFeP3H4O11_gen_1684_relaxed__1,1.55,0.8046738469715542
CrystalLLM-with-sg,formula_Li3Ca5Zn12_gen_2415_relaxed__1_relaxed.cif,-0.0019163936,-0.4737497014318048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Ca5Zn12_gen_2415_relaxed__1_relaxed.cif,-0.24470705,Li3Ca5Zn12_gen_2415_relaxed__1,5.555555555555555,1.8324913891634047
CrystalLLM-with-sg,formula_LiLa2Sb2As2Pd3_gen_8094_relaxed__1_relaxed.cif,-0.0005979128,-0.1460478245690934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2Sb2As2Pd3_gen_8094_relaxed__1_relaxed.cif,-1.012349,LiLa2Sb2As2Pd3_gen_8094_relaxed__1,5.5,3.774917217635375
CrystalLLM-with-sg,formula_LiEuHgBi_gen_7064_relaxed__1_relaxed.cif,-0.0026071146,6.391547610036384e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEuHgBi_gen_7064_relaxed__1_relaxed.cif,-0.11296113,LiEuHgBi_gen_7064_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li3NiPd4_gen_2844_relaxed__1_relaxed.cif,-0.0011866502,-3.323941930741123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3NiPd4_gen_2844_relaxed__1_relaxed.cif,-0.29082656,Li3NiPd4_gen_2844_relaxed__1,9.0,2.516611478423583
CrystalLLM-with-sg,formula_Li2AlGaAg3_gen_509_relaxed__1_relaxed.cif,-0.0019682273,-0.31724574440491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AlGaAg3_gen_509_relaxed__1_relaxed.cif,-0.19812354,Li2AlGaAg3_gen_509_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li2CaAu_gen_11615_relaxed__1_relaxed.cif,-0.00268016,-8.651206383832177e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaAu_gen_11615_relaxed__1_relaxed.cif,-0.44432285,Li2CaAu_gen_11615_relaxed__1,5.0,4.06201920231798
CrystalLLM-with-sg,formula_Li2NdTmGe2_gen_6019_relaxed__1_relaxed.cif,-0.0010984652,-1.5601787155077316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2NdTmGe2_gen_6019_relaxed__1_relaxed.cif,-0.6672927,Li2NdTmGe2_gen_6019_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_LaNd(SmDy)2_gen_4244_relaxed__1_relaxed.cif,-0.00046069175,-1.2338218694869931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd(SmDy)2_gen_4244_relaxed__1_relaxed.cif,0.117896974,LaNd(SmDy)2_gen_4244_relaxed__1,8.0,2.449489742783178
CrystalLLM-with-sg,formula_Li2Cu2H7_gen_320_relaxed__1_relaxed.cif,0.0007581897,-0.0736389348840197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cu2H7_gen_320_relaxed__1_relaxed.cif,-0.2014496,Li2Cu2H7_gen_320_relaxed__1,4.0,1.7888543819998317
CrystalLLM-with-sg,formula_Li3Ca2Ag3_gen_6123_relaxed__1_relaxed.cif,-0.0021601394,-0.4741653090368056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Ca2Ag3_gen_6123_relaxed__1_relaxed.cif,-0.26284903,Li3Ca2Ag3_gen_6123_relaxed__1,7.166666666666667,2.3392781412697
CrystalLLM-with-sg,formula_LaEr2OsO8_gen_6303_relaxed__1_relaxed.cif,-0.00010095537,-3.744960138005204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaEr2OsO8_gen_6303_relaxed__1_relaxed.cif,-2.8366578,LaEr2OsO8_gen_6303_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-with-sg,formula_Li2DyHfS4_gen_230_relaxed__1_relaxed.cif,0.9994054,-0.3054670293681753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2DyHfS4_gen_230_relaxed__1_relaxed.cif,-1.9894977,Li2DyHfS4_gen_230_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_LaSm2Pb_gen_2350_relaxed__1_relaxed.cif,-0.0010451339,-2.3864320210078723e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm2Pb_gen_2350_relaxed__1_relaxed.cif,-0.3576242,LaSm2Pb_gen_2350_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiCePb2_gen_5234_relaxed__1_relaxed.cif,0.0007357858,-1.754827296094212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCePb2_gen_5234_relaxed__1_relaxed.cif,-0.35134378,LiCePb2_gen_5234_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La6Pt3Rh2Cl_gen_612_relaxed__1_relaxed.cif,0.0008108765,-2.964735635136666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Pt3Rh2Cl_gen_612_relaxed__1_relaxed.cif,-1.6072605,La6Pt3Rh2Cl_gen_612_relaxed__1,2.25,1.0897247358851685
CrystalLLM-with-sg,formula_LiHPd3_gen_2548_relaxed__1_relaxed.cif,-0.0008604005,-3.940293338192215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHPd3_gen_2548_relaxed__1_relaxed.cif,-0.30364853,LiHPd3_gen_2548_relaxed__1,8.666666666666666,1.4907119849998596
CrystalLLM-with-sg,formula_Li3Sn2Bi_gen_9688_relaxed__1_relaxed.cif,0.0019986816,-1.2518910165357858e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Sn2Bi_gen_9688_relaxed__1_relaxed.cif,-0.3310646,Li3Sn2Bi_gen_9688_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li3Ag_gen_8271_relaxed__1_relaxed.cif,-0.001421228,2.0192517278008905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Ag_gen_8271_relaxed__1_relaxed.cif,-0.14680552,Li3Ag_gen_8271_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_La8Hg5Os2Br_gen_11892_relaxed__1_relaxed.cif,-0.0012519248,-0.0131947676785127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Hg5Os2Br_gen_11892_relaxed__1_relaxed.cif,-0.5922117,La8Hg5Os2Br_gen_11892_relaxed__1,5.285714285714286,1.8294640678379568
CrystalLLM-with-sg,formula_LaYbCeBi3_gen_1291_relaxed__1_relaxed.cif,-0.0018301606,-0.4701279107370809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaYbCeBi3_gen_1291_relaxed__1_relaxed.cif,-0.8505782,LaYbCeBi3_gen_1291_relaxed__1,5.846153846153846,1.0986812966989
CrystalLLM-with-sg,formula_LiCa2Mg_gen_8616_relaxed__1_relaxed.cif,-0.0026427396,-1.1357058566870917e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa2Mg_gen_8616_relaxed__1_relaxed.cif,0.0005277842,LiCa2Mg_gen_8616_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiIn3_gen_2474_relaxed__1_relaxed.cif,-0.0009305179,-1.7465777635758286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiIn3_gen_2474_relaxed__1_relaxed.cif,0.101129025,LiIn3_gen_2474_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Li2TlPd3Pb_gen_4800_relaxed__1_relaxed.cif,-0.00059178844,-3.223795259786284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2TlPd3Pb_gen_4800_relaxed__1_relaxed.cif,-0.08404689,Li2TlPd3Pb_gen_4800_relaxed__1,4.666666666666667,1.49071198499986
CrystalLLM-with-sg,formula_LiAlPd_gen_3661_relaxed__1_relaxed.cif,-0.0009807609,-0.589046767576143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAlPd_gen_3661_relaxed__1_relaxed.cif,-0.6638377,LiAlPd_gen_3661_relaxed__1,6.0,2.6076809620810595
CrystalLLM-with-sg,formula_Li2Mn3O7_gen_6800_relaxed__1_relaxed.cif,0.99793696,-0.1513051115338442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Mn3O7_gen_6800_relaxed__1_relaxed.cif,-1.7304382,Li2Mn3O7_gen_6800_relaxed__1,3.3333333333333335,1.3123346456686351
CrystalLLM-with-sg,formula_Li3Ag3Sn5_gen_1042_relaxed__1_relaxed.cif,0.00083156675,-1.0355879791539095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Ag3Sn5_gen_1042_relaxed__1_relaxed.cif,-0.20008194,Li3Ag3Sn5_gen_1042_relaxed__1,6.571428571428571,2.821202522590214
CrystalLLM-with-sg,formula_LiEr2Pd_gen_9656_relaxed__1_relaxed.cif,-0.00045692548,-8.787259001905815e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEr2Pd_gen_9656_relaxed__1_relaxed.cif,-0.4888391,LiEr2Pd_gen_9656_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiCaMnC2_gen_456_relaxed__1_relaxed.cif,-0.00033722818,-0.3861078888708528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaMnC2_gen_456_relaxed__1_relaxed.cif,0.3029985,LiCaMnC2_gen_456_relaxed__1,2.8,1.8330302779823362
CrystalLLM-with-sg,formula_LaNd2ErTm4_gen_10577_relaxed__1_relaxed.cif,1.0004051,-1.961397311718672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd2ErTm4_gen_10577_relaxed__1_relaxed.cif,-3.7163987,LaNd2ErTm4_gen_10577_relaxed__1,3.3333333333333335,0.8908708063747479
CrystalLLM-with-sg,formula_LiCe(NbN2)2_gen_7330_relaxed__1_relaxed.cif,-0.0020210296,-0.2710603610363618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCe(NbN2)2_gen_7330_relaxed__1_relaxed.cif,-1.2571,LiCe(NbN2)2_gen_7330_relaxed__1,4.0,1.2649110640673518
CrystalLLM-with-sg,formula_Li3Er(ZrTe3)2_gen_614_relaxed__1_relaxed.cif,0.0013388246,-6.726687942586261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Er(ZrTe3)2_gen_614_relaxed__1_relaxed.cif,-0.8065599,Li3Er(ZrTe3)2_gen_614_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_LiCa2Al3Ge4_gen_2546_relaxed__1_relaxed.cif,-0.0009164624,-1.290672082653613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa2Al3Ge4_gen_2546_relaxed__1_relaxed.cif,-0.3439824,LiCa2Al3Ge4_gen_2546_relaxed__1,3.8,2.6381811916545836
CrystalLLM-with-sg,formula_LiCoPt2_gen_7160_relaxed__1_relaxed.cif,-0.00076147914,-6.038942538943443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCoPt2_gen_7160_relaxed__1_relaxed.cif,-0.0051599443,LiCoPt2_gen_7160_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_LaDyHo2_gen_3264_relaxed__1_relaxed.cif,-0.001263719,-29.72165952838728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDyHo2_gen_3264_relaxed__1_relaxed.cif,-2.1823726,LaDyHo2_gen_3264_relaxed__1,1.2857142857142858,0.699854212223765
CrystalLLM-with-sg,formula_LaCe2HoSb4_gen_10888_relaxed__1_relaxed.cif,-0.00088018924,-0.1975787522032676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCe2HoSb4_gen_10888_relaxed__1_relaxed.cif,-1.2204196,LaCe2HoSb4_gen_10888_relaxed__1,5.142857142857143,0.8329931278350428
CrystalLLM-with-sg,formula_Li2La2Tl_gen_11627_relaxed__1_relaxed.cif,-0.00034336746,-0.9464981621902612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2La2Tl_gen_11627_relaxed__1_relaxed.cif,-0.16811001,Li2La2Tl_gen_11627_relaxed__1,2.0,1.8027756377319946
CrystalLLM-with-sg,formula_LaTb5Te8_gen_3549_relaxed__1_relaxed.cif,0.00027053803,-0.5514444396031046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb5Te8_gen_3549_relaxed__1_relaxed.cif,-1.210091,LaTb5Te8_gen_3549_relaxed__1,4.4,1.2
CrystalLLM-with-sg,formula_LiCaAlZn2_gen_5597_relaxed__1_relaxed.cif,-0.0018190853,-5.143838415777476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaAlZn2_gen_5597_relaxed__1_relaxed.cif,0.14216217,LiCaAlZn2_gen_5597_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_LaPrSm4_gen_11228_relaxed__1_relaxed.cif,-0.0006958991,-0.308496248618313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrSm4_gen_11228_relaxed__1_relaxed.cif,0.019942448,LaPrSm4_gen_11228_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li3TlAu2_gen_73_relaxed__1_relaxed.cif,-0.0005175099,-2.3388761506360227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3TlAu2_gen_73_relaxed__1_relaxed.cif,-0.3612587,Li3TlAu2_gen_73_relaxed__1,5.0,2.23606797749979
CrystalLLM-with-sg,formula_LiLa2Cd_gen_8957_relaxed__1_relaxed.cif,-0.0015887357,-8.812385599356363e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2Cd_gen_8957_relaxed__1_relaxed.cif,-0.13564427,LiLa2Cd_gen_8957_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Li2Sm_gen_3325_relaxed__1_relaxed.cif,-0.0014299564,-4.311524420523528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Sm_gen_3325_relaxed__1_relaxed.cif,0.29272872,Li2Sm_gen_3325_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li5Pr2Cd5_gen_3546_relaxed__1_relaxed.cif,-0.004680764,-7.956196961236084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Pr2Cd5_gen_3546_relaxed__1_relaxed.cif,0.12133962,Li5Pr2Cd5_gen_3546_relaxed__1,3.272727272727273,1.1354541815269816
CrystalLLM-with-sg,formula_LaNdReN4_gen_8160_relaxed__1_relaxed.cif,-0.0010989532,1.0281975266677345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdReN4_gen_8160_relaxed__1_relaxed.cif,-1.009649,LaNdReN4_gen_8160_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_Li2PdPb_gen_9416_relaxed__1_relaxed.cif,-0.0029826835,-3.828573761516607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2PdPb_gen_9416_relaxed__1_relaxed.cif,-0.021102846,Li2PdPb_gen_9416_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LaSi2HgAu4_gen_9193_relaxed__1_relaxed.cif,0.0018606633,-0.1498229095322409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSi2HgAu4_gen_9193_relaxed__1_relaxed.cif,-0.45567772,LaSi2HgAu4_gen_9193_relaxed__1,5.25,4.548351349665063
CrystalLLM-with-sg,formula_LiCeI4_gen_8124_relaxed__1_relaxed.cif,0.9987186,-0.0226268742981834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeI4_gen_8124_relaxed__1_relaxed.cif,-1.5244685,LiCeI4_gen_8124_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-with-sg,formula_LaGdN2_gen_164_relaxed__1_relaxed.cif,-0.00037265942,-5.379238515803602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaGdN2_gen_164_relaxed__1_relaxed.cif,-0.8902093,LaGdN2_gen_164_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Li2AlPd_gen_6972_relaxed__1_relaxed.cif,-0.00035652518,-2.895843153347144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AlPd_gen_6972_relaxed__1_relaxed.cif,-0.3454523,Li2AlPd_gen_6972_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_LaNd2ErSb4_gen_3128_relaxed__1_relaxed.cif,3.4544617e-05,-6.035901680920637e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd2ErSb4_gen_3128_relaxed__1_relaxed.cif,-1.2776651,LaNd2ErSb4_gen_3128_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La6In5Ge3Bi2_gen_10495_relaxed__1_relaxed.cif,0.00023723394,-0.0424814338654839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6In5Ge3Bi2_gen_10495_relaxed__1_relaxed.cif,-0.66747844,La6In5Ge3Bi2_gen_10495_relaxed__1,4.6,1.6653327995729061
CrystalLLM-with-sg,formula_Li2PrMgIn2_gen_3483_relaxed__1_relaxed.cif,-0.0015473813,-1.125857636630264e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2PrMgIn2_gen_3483_relaxed__1_relaxed.cif,-0.33927286,Li2PrMgIn2_gen_3483_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_LaCN2_gen_2614_relaxed__1_relaxed.cif,0.0017453283,-3.317369422220495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCN2_gen_2614_relaxed__1_relaxed.cif,-0.9483452,LaCN2_gen_2614_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_LaAl2Ni3_gen_11583_relaxed__1_relaxed.cif,-0.0004951097,-3.046246997106877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAl2Ni3_gen_11583_relaxed__1_relaxed.cif,0.4606262,LaAl2Ni3_gen_11583_relaxed__1,6.5,4.330127018922194
CrystalLLM-with-sg,formula_LaSmTmZn_gen_10060_relaxed__1_relaxed.cif,-0.0006729588,-0.0621493337266696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSmTmZn_gen_10060_relaxed__1_relaxed.cif,0.0338926,LaSmTmZn_gen_10060_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_Li3Cd5Pd11_gen_5172_relaxed__1_relaxed.cif,-5.7555735e-05,-9.950784346992105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Cd5Pd11_gen_5172_relaxed__1_relaxed.cif,-0.41820532,Li3Cd5Pd11_gen_5172_relaxed__1,11.222222222222221,1.1811273125260722
CrystalLLM-with-sg,formula_Li5Pb2_gen_786_relaxed__1_relaxed.cif,-0.00015287846,-3.2074283637389094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Pb2_gen_786_relaxed__1_relaxed.cif,-0.34527838,Li5Pb2_gen_786_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Li5(ErPb2)2_gen_6411_relaxed__1_relaxed.cif,0.003784757,-1.8924597787013464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5(ErPb2)2_gen_6411_relaxed__1_relaxed.cif,-0.32651135,Li5(ErPb2)2_gen_6411_relaxed__1,6.571428571428571,2.920721185751553
CrystalLLM-with-sg,formula_LiHf2Be(PO5)2_gen_2732_relaxed__1_relaxed.cif,0.99801683,-0.2518403104652486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHf2Be(PO5)2_gen_2732_relaxed__1_relaxed.cif,-2.3253875,LiHf2Be(PO5)2_gen_2732_relaxed__1,2.1666666666666665,1.707825127659933
CrystalLLM-with-sg,formula_La6Mn2HC5_gen_6636_relaxed__1_relaxed.cif,-0.00083747134,-3.309835403782216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Mn2HC5_gen_6636_relaxed__1_relaxed.cif,-0.5011096,La6Mn2HC5_gen_6636_relaxed__1,2.6315789473684212,1.661024614532579
CrystalLLM-with-sg,formula_Li2Zn2GaAg2_gen_7712_relaxed__1_relaxed.cif,-0.0023345575,-0.0255511032504807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Zn2GaAg2_gen_7712_relaxed__1_relaxed.cif,-0.21929751,Li2Zn2GaAg2_gen_7712_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li6ZnHg2_gen_1457_relaxed__1_relaxed.cif,-0.004306793,-0.6229470652474326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6ZnHg2_gen_1457_relaxed__1_relaxed.cif,-0.21769616,Li6ZnHg2_gen_1457_relaxed__1,9.11111111111111,3.813556067051225
CrystalLLM-with-sg,formula_LiCe2HfP4_gen_11603_relaxed__1_relaxed.cif,-0.00062288716,-8.614404326794339e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCe2HfP4_gen_11603_relaxed__1_relaxed.cif,-1.2624137,LiCe2HfP4_gen_11603_relaxed__1,5.75,0.4330127018922193
CrystalLLM-with-sg,formula_LiHoErRh_gen_953_relaxed__1_relaxed.cif,-0.0014857203,-0.0602760381675265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHoErRh_gen_953_relaxed__1_relaxed.cif,-0.45965248,LiHoErRh_gen_953_relaxed__1,6.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiCeSn2_gen_5799_relaxed__1_relaxed.cif,0.00019946694,-8.188532946056107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCeSn2_gen_5799_relaxed__1_relaxed.cif,-0.535573,LiCeSn2_gen_5799_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_LiLa2SmS5_gen_9651_relaxed__1_relaxed.cif,0.9991461,-1.926020239288054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLa2SmS5_gen_9651_relaxed__1_relaxed.cif,-2.1802568,LiLa2SmS5_gen_9651_relaxed__1,4.333333333333333,0.7453559924999298
CrystalLLM-with-sg,formula_Li2CaAgF8_gen_10689_relaxed__1_relaxed.cif,1.0004554,-0.5915708543167012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaAgF8_gen_10689_relaxed__1_relaxed.cif,-2.7741785,Li2CaAgF8_gen_10689_relaxed__1,2.4545454545454546,1.1570838237598051
CrystalLLM-with-sg,formula_LiDyErIn_gen_1070_relaxed__1_relaxed.cif,-0.0014309734,-3.1960260455556866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDyErIn_gen_1070_relaxed__1_relaxed.cif,0.051754788,LiDyErIn_gen_1070_relaxed__1,3.272727272727273,2.7990553306073913
CrystalLLM-with-sg,formula_LaSm(DyP2)2_gen_4589_relaxed__1_relaxed.cif,-0.00082990155,-4.306588659685565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm(DyP2)2_gen_4589_relaxed__1_relaxed.cif,-0.8076874,LaSm(DyP2)2_gen_4589_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_La6Ru2AuI3_gen_5807_relaxed__1_relaxed.cif,-0.000119213015,-1.8151127507562013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Ru2AuI3_gen_5807_relaxed__1_relaxed.cif,-1.0980538,La6Ru2AuI3_gen_5807_relaxed__1,3.6666666666666665,2.211083193570267
CrystalLLM-with-sg,formula_Li2HgPb2_gen_8560_relaxed__1_relaxed.cif,-0.0025823489,-2.079310652159925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2HgPb2_gen_8560_relaxed__1_relaxed.cif,-0.07963181,Li2HgPb2_gen_8560_relaxed__1,5.0,3.197221015541813
CrystalLLM-with-sg,formula_LaSm3Sb4_gen_467_relaxed__1_relaxed.cif,-0.0003623627,-0.3621255756378008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm3Sb4_gen_467_relaxed__1_relaxed.cif,-0.81260586,LaSm3Sb4_gen_467_relaxed__1,4.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LiCu2_gen_7341_relaxed__1_relaxed.cif,-0.0006657317,-9.221483499848633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCu2_gen_7341_relaxed__1_relaxed.cif,-0.054049537,LiCu2_gen_7341_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LaCeMgAl_gen_3461_relaxed__1_relaxed.cif,-0.00043866783,-1.41753993010637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaCeMgAl_gen_3461_relaxed__1_relaxed.cif,-0.060929492,LaCeMgAl_gen_3461_relaxed__1,5.142857142857143,0.3499271061118826
CrystalLLM-with-sg,formula_LaDy2PbO4_gen_10250_relaxed__1_relaxed.cif,0.00157414,-0.776350112752749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaDy2PbO4_gen_10250_relaxed__1_relaxed.cif,-3.4664333,LaDy2PbO4_gen_10250_relaxed__1,5.5,5.809475019311125
CrystalLLM-with-sg,formula_LaNdPdAu_gen_3831_relaxed__1_relaxed.cif,-0.0008949861,-6.645003176562328e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdPdAu_gen_3831_relaxed__1_relaxed.cif,-0.7628548,LaNdPdAu_gen_3831_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2PrCd4_gen_9188_relaxed__1_relaxed.cif,-0.002243448,-8.215099860508493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2PrCd4_gen_9188_relaxed__1_relaxed.cif,-0.33342516,Li2PrCd4_gen_9188_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Li3MnSn3Se8_gen_7848_relaxed__1_relaxed.cif,0.003054507,-1.6890855441710588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3MnSn3Se8_gen_7848_relaxed__1_relaxed.cif,-0.71482253,Li3MnSn3Se8_gen_7848_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-with-sg,formula_LiCuBr4_gen_6145_relaxed__1_relaxed.cif,0.99960315,-9.74697130808015e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCuBr4_gen_6145_relaxed__1_relaxed.cif,-0.83815324,LiCuBr4_gen_6145_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_Li2CaCu2Ni_gen_5273_relaxed__1_relaxed.cif,-0.0014895312,-4.138742127319116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaCu2Ni_gen_5273_relaxed__1_relaxed.cif,-0.0829452,Li2CaCu2Ni_gen_5273_relaxed__1,4.666666666666667,1.8257418583505538
CrystalLLM-with-sg,formula_Li2GeAs_gen_2905_relaxed__1_relaxed.cif,0.00036028773,-5.003130322494344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2GeAs_gen_2905_relaxed__1_relaxed.cif,-0.36180615,Li2GeAs_gen_2905_relaxed__1,6.0,4.636809247747852
CrystalLLM-with-sg,formula_Li2CO3_gen_8306_relaxed__1_relaxed.cif,0.9970926,-4.184635257205109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CO3_gen_8306_relaxed__1_relaxed.cif,-2.146119,Li2CO3_gen_8306_relaxed__1,2.3076923076923075,1.2639751327042295
CrystalLLM-with-sg,formula_LaNd2PbN_gen_5768_relaxed__1_relaxed.cif,-0.00036768615,-1.734470498820215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd2PbN_gen_5768_relaxed__1_relaxed.cif,-0.8555224,LaNd2PbN_gen_5768_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_Li3Cd2InSn4_gen_6804_relaxed__1_relaxed.cif,0.0009459667,-1.069068726686613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Cd2InSn4_gen_6804_relaxed__1_relaxed.cif,-0.19166215,Li3Cd2InSn4_gen_6804_relaxed__1,7.75,1.0897247358851685
CrystalLLM-with-sg,formula_La6Ir2OsCl3_gen_409_relaxed__1_relaxed.cif,-4.8253685e-05,-4.633379940768609e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6Ir2OsCl3_gen_409_relaxed__1_relaxed.cif,-2.0236855,La6Ir2OsCl3_gen_409_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_La6SbIr3Br2_gen_6325_relaxed__1_relaxed.cif,-0.00029030442,-3.671982227819699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La6SbIr3Br2_gen_6325_relaxed__1_relaxed.cif,-0.75123644,La6SbIr3Br2_gen_6325_relaxed__1,2.5714285714285716,0.49487165930539356
CrystalLLM-with-sg,formula_Li3Ho5ErIn11_gen_10731_relaxed__1_relaxed.cif,-0.002688799,-5.397887356518863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Ho5ErIn11_gen_10731_relaxed__1_relaxed.cif,0.10819182,Li3Ho5ErIn11_gen_10731_relaxed__1,7.75,3.3197640478403483
CrystalLLM-with-sg,formula_Li2Cd6AgPd6_gen_3511_relaxed__1_relaxed.cif,-0.0004835613,-0.0148529586551816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Cd6AgPd6_gen_3511_relaxed__1_relaxed.cif,-0.40705198,Li2Cd6AgPd6_gen_3511_relaxed__1,6.076923076923077,3.049881169476771
CrystalLLM-with-sg,formula_LiCuBiO3_gen_3764_relaxed__1_relaxed.cif,0.0018376298,-6.898222375609356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCuBiO3_gen_3764_relaxed__1_relaxed.cif,-1.4495075,LiCuBiO3_gen_3764_relaxed__1,2.8333333333333335,0.6871842709362768
CrystalLLM-with-sg,formula_Li2HoSb_gen_7403_relaxed__1_relaxed.cif,-0.0006157607,-7.125502497225206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2HoSb_gen_7403_relaxed__1_relaxed.cif,-0.7293515,Li2HoSb_gen_7403_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_LaPrYAl_gen_2841_relaxed__1_relaxed.cif,-0.0007118061,-2.7491507000124003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPrYAl_gen_2841_relaxed__1_relaxed.cif,0.3922098,LaPrYAl_gen_2841_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_LaSmCu_gen_6027_relaxed__1_relaxed.cif,-0.00062793493,-0.0552305342089766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSmCu_gen_6027_relaxed__1_relaxed.cif,-0.08777399,LaSmCu_gen_6027_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Li9FeO7_gen_1225_relaxed__1_relaxed.cif,0.9977802,-0.2761650195009834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li9FeO7_gen_1225_relaxed__1_relaxed.cif,-1.8216872,Li9FeO7_gen_1225_relaxed__1,3.235294117647059,1.3945023048387881
CrystalLLM-with-sg,formula_LaEuSn2_gen_7817_relaxed__1_relaxed.cif,-0.00018142536,-1.2085697950526948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaEuSn2_gen_7817_relaxed__1_relaxed.cif,-0.7498362,LaEuSn2_gen_7817_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_LiLaHRh2_gen_2427_relaxed__1_relaxed.cif,-0.0013791472,-1.8365364475215509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiLaHRh2_gen_2427_relaxed__1_relaxed.cif,-0.4449022,LiLaHRh2_gen_2427_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_LaPr2_gen_7136_relaxed__1_relaxed.cif,-0.0005780645,-0.0777054090217956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr2_gen_7136_relaxed__1_relaxed.cif,0.03640355,LaPr2_gen_7136_relaxed__1,5.25,4.264680527307995
CrystalLLM-with-sg,formula_Li(Ca4Cd)2_gen_3226_relaxed__1_relaxed.cif,-0.0028861053,-1.116038318478547e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(Ca4Cd)2_gen_3226_relaxed__1_relaxed.cif,-0.082760476,Li(Ca4Cd)2_gen_3226_relaxed__1,5.714285714285714,1.4846149779161804
CrystalLLM-with-sg,formula_LiCd2Ga_gen_4394_relaxed__1_relaxed.cif,-0.0008436702,-0.5408032372846416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCd2Ga_gen_4394_relaxed__1_relaxed.cif,0.021856174,LiCd2Ga_gen_4394_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li(BeSi)2_gen_288_relaxed__1_relaxed.cif,0.00022187829,-7.416744585679989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(BeSi)2_gen_288_relaxed__1_relaxed.cif,0.20845914,Li(BeSi)2_gen_288_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_LaNdCoI_gen_6357_relaxed__1_relaxed.cif,0.000372611,-0.6835321283173316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdCoI_gen_6357_relaxed__1_relaxed.cif,-0.49737355,LaNdCoI_gen_6357_relaxed__1,5.0,4.242640687119285
CrystalLLM-with-sg,formula_La8S7O5_gen_5691_relaxed__1_relaxed.cif,0.99921274,-0.0220355211910924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8S7O5_gen_5691_relaxed__1_relaxed.cif,-2.5116248,La8S7O5_gen_5691_relaxed__1,2.888888888888889,1.3698697784375504
CrystalLLM-with-sg,formula_Li8Sb4Rh7Pb_gen_6464_relaxed__1_relaxed.cif,-0.0011318736,-0.0365130191607601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li8Sb4Rh7Pb_gen_6464_relaxed__1_relaxed.cif,-0.5665065,Li8Sb4Rh7Pb_gen_6464_relaxed__1,8.210526315789474,1.9622475665586578
CrystalLLM-with-sg,formula_LaNdFe_gen_4193_relaxed__1_relaxed.cif,-0.0010593049,-1.0080783351750673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNdFe_gen_4193_relaxed__1_relaxed.cif,0.046637565,LaNdFe_gen_4193_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LaTm3Sc5_gen_2721_relaxed__1_relaxed.cif,-0.0012561679,-0.080554374704243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTm3Sc5_gen_2721_relaxed__1_relaxed.cif,0.030084416,LaTm3Sc5_gen_2721_relaxed__1,5.375,1.653594569415369
CrystalLLM-with-sg,formula_LaTlH_gen_303_relaxed__1_relaxed.cif,-0.00044792145,-1.193628682403252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTlH_gen_303_relaxed__1_relaxed.cif,-0.51668674,LaTlH_gen_303_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_LiEu2_gen_3154_relaxed__1_relaxed.cif,-0.0023599043,-1.7787845174618178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiEu2_gen_3154_relaxed__1_relaxed.cif,-0.09533719,LiEu2_gen_3154_relaxed__1,7.2,5.2687759489277965
CrystalLLM-with-sg,formula_Li5Ir2AuN2_gen_2096_relaxed__1_relaxed.cif,-0.002060365,-1.0730657798574268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Ir2AuN2_gen_2096_relaxed__1_relaxed.cif,-0.24405722,Li5Ir2AuN2_gen_2096_relaxed__1,5.2,1.16619037896906
CrystalLLM-with-sg,formula_Li6PRu_gen_5582_relaxed__1_relaxed.cif,0.9971875,-2.380442052180641e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6PRu_gen_5582_relaxed__1_relaxed.cif,-0.30312896,Li6PRu_gen_5582_relaxed__1,4.5,4.330127018922194
CrystalLLM-with-sg,formula_La8Ga3RhBr4_gen_9154_relaxed__1_relaxed.cif,-0.0008308366,-2.1389047202079823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8Ga3RhBr4_gen_9154_relaxed__1_relaxed.cif,-0.86950624,La8Ga3RhBr4_gen_9154_relaxed__1,7.166666666666667,2.9674156357941426
CrystalLLM-with-sg,formula_Li2CaPrHg2_gen_5566_relaxed__1_relaxed.cif,-0.0029244088,-1.2806200037987403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaPrHg2_gen_5566_relaxed__1_relaxed.cif,-0.38365,Li2CaPrHg2_gen_5566_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_LaTbZnIn_gen_3688_relaxed__1_relaxed.cif,-0.001314994,3.8492692386366966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbZnIn_gen_3688_relaxed__1_relaxed.cif,-0.407049,LaTbZnIn_gen_3688_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Li3SbCl8_gen_1852_relaxed__1_relaxed.cif,1.0002644,-3.2116335958522337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3SbCl8_gen_1852_relaxed__1_relaxed.cif,-1.4756223,Li3SbCl8_gen_1852_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_La8MnSn2_gen_2503_relaxed__1_relaxed.cif,0.00016747043,-0.223296416954251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8MnSn2_gen_2503_relaxed__1_relaxed.cif,-0.4824425,La8MnSn2_gen_2503_relaxed__1,2.9,2.2561028345356955
CrystalLLM-with-sg,formula_LaSm2HoP4_gen_746_relaxed__1_relaxed.cif,-0.0004022643,-1.9260755915151888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm2HoP4_gen_746_relaxed__1_relaxed.cif,-1.2793523,LaSm2HoP4_gen_746_relaxed__1,4.571428571428571,2.4411439272335804
CrystalLLM-with-sg,formula_Li2CaPbCl6_gen_8829_relaxed__1_relaxed.cif,0.99735105,-1.7953198224447695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaPbCl6_gen_8829_relaxed__1_relaxed.cif,-2.0252094,Li2CaPbCl6_gen_8829_relaxed__1,1.5714285714285714,0.9035079029052513
CrystalLLM-with-sg,formula_Li3YAu8_gen_8250_relaxed__1_relaxed.cif,-0.0019984357,-0.6835529665084953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3YAu8_gen_8250_relaxed__1_relaxed.cif,-0.5393325,Li3YAu8_gen_8250_relaxed__1,7.166666666666667,3.507927529974865
CrystalLLM-with-sg,formula_LaH6Ru_gen_10138_relaxed__1_relaxed.cif,-0.003027521,-2.3359510456572017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaH6Ru_gen_10138_relaxed__1_relaxed.cif,0.28816438,LaH6Ru_gen_10138_relaxed__1,1.5555555555555556,0.8314794192830981
CrystalLLM-with-sg,formula_LiAgHg_gen_168_relaxed__1_relaxed.cif,-0.001134254,-1.5988401241695012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAgHg_gen_168_relaxed__1_relaxed.cif,-0.19370326,LiAgHg_gen_168_relaxed__1,7.833333333333333,3.6704525909242065
CrystalLLM-with-sg,formula_LaTb4_gen_915_relaxed__1_relaxed.cif,-0.00023120642,-0.3459931742913877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb4_gen_915_relaxed__1_relaxed.cif,0.025398314,LaTb4_gen_915_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li4AsP_gen_9536_relaxed__1_relaxed.cif,-0.003430806,-6.423152742092142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4AsP_gen_9536_relaxed__1_relaxed.cif,-0.6406735,Li4AsP_gen_9536_relaxed__1,5.666666666666667,2.4267032964268394
CrystalLLM-with-sg,formula_LaAgSn_gen_2815_relaxed__1_relaxed.cif,-0.00028229132,-1.4741164106339522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaAgSn_gen_2815_relaxed__1_relaxed.cif,-0.306787,LaAgSn_gen_2815_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li2TlAg_gen_8607_relaxed__1_relaxed.cif,-0.0022114404,-8.865434927475135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2TlAg_gen_8607_relaxed__1_relaxed.cif,-0.2285186,Li2TlAg_gen_8607_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_LaPr2Tm_gen_5616_relaxed__1_relaxed.cif,-0.000716012,-2.1168654057066725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaPr2Tm_gen_5616_relaxed__1_relaxed.cif,0.21706533,LaPr2Tm_gen_5616_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_Li6PdO2_gen_4999_relaxed__1_relaxed.cif,-0.0043420307,-8.201208929730313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li6PdO2_gen_4999_relaxed__1_relaxed.cif,-0.6886376,Li6PdO2_gen_4999_relaxed__1,3.4285714285714284,3.619674131234265
CrystalLLM-with-sg,formula_Li2Nd2Hg3_gen_247_relaxed__1_relaxed.cif,-0.0024411306,-7.105273093203717e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Nd2Hg3_gen_247_relaxed__1_relaxed.cif,-0.45015353,Li2Nd2Hg3_gen_247_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiCdGaSn_gen_4822_relaxed__1_relaxed.cif,0.0014920942,-3.312870337308822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCdGaSn_gen_4822_relaxed__1_relaxed.cif,-0.3147654,LiCdGaSn_gen_4822_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li5Ce2TmSe8_gen_10212_relaxed__1_relaxed.cif,0.9993479,-5.23420277938713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li5Ce2TmSe8_gen_10212_relaxed__1_relaxed.cif,-1.5719563,Li5Ce2TmSe8_gen_10212_relaxed__1,2.4444444444444446,0.6849348892187752
CrystalLLM-with-sg,formula_Li2AgPt_gen_3149_relaxed__1_relaxed.cif,-0.0026910007,-0.4286770780271724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2AgPt_gen_3149_relaxed__1_relaxed.cif,-0.42120874,Li2AgPt_gen_3149_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiCa2Ga9_gen_9567_relaxed__1_relaxed.cif,-0.00038489327,-0.3440555630870495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCa2Ga9_gen_9567_relaxed__1_relaxed.cif,-0.3609388,LiCa2Ga9_gen_9567_relaxed__1,9.333333333333334,4.714045207910317
CrystalLLM-with-sg,formula_LiDy10Tm9_gen_10756_relaxed__1_relaxed.cif,-0.0010893904,-0.4689811163790903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiDy10Tm9_gen_10756_relaxed__1_relaxed.cif,0.035656348,LiDy10Tm9_gen_10756_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Li2O_gen_6717_relaxed__1_relaxed.cif,-0.0028847829,-2.682212531723877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2O_gen_6717_relaxed__1_relaxed.cif,0.09946588,Li2O_gen_6717_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaSc2Au_gen_8844_relaxed__1_relaxed.cif,-0.0011832975,-3.181010365272195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSc2Au_gen_8844_relaxed__1_relaxed.cif,-0.18144764,LaSc2Au_gen_8844_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Li2MgHg3_gen_5517_relaxed__1_relaxed.cif,-0.0011462867,-1.317148451295803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2MgHg3_gen_5517_relaxed__1_relaxed.cif,-0.26733837,Li2MgHg3_gen_5517_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Li3GaCu2_gen_10959_relaxed__1_relaxed.cif,-0.0032880753,-0.0259333996421473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3GaCu2_gen_10959_relaxed__1_relaxed.cif,-0.19725916,Li3GaCu2_gen_10959_relaxed__1,4.4,2.0591260281974
CrystalLLM-with-sg,formula_LiCo_gen_309_relaxed__1_relaxed.cif,-0.0010229163,-9.773117919670424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCo_gen_309_relaxed__1_relaxed.cif,0.0776505,LiCo_gen_309_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_LiAlIn_gen_10616_relaxed__1_relaxed.cif,-0.0017884448,-1.7546848633628116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAlIn_gen_10616_relaxed__1_relaxed.cif,-0.12501216,LiAlIn_gen_10616_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-with-sg,formula_LiHg2Pd_gen_3345_relaxed__1_relaxed.cif,-0.003103502,-0.3255949422674862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHg2Pd_gen_3345_relaxed__1_relaxed.cif,-0.3211905,LiHg2Pd_gen_3345_relaxed__1,8.333333333333334,2.0548046676563256
CrystalLLM-with-sg,formula_Li2LaGa_gen_2110_relaxed__1_relaxed.cif,-0.0029467382,-3.988981595386396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2LaGa_gen_2110_relaxed__1_relaxed.cif,-0.24993113,Li2LaGa_gen_2110_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li(AlCu)2_gen_4355_relaxed__1_relaxed.cif,-0.00044298172,-1.898454199910004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li(AlCu)2_gen_4355_relaxed__1_relaxed.cif,-0.27091438,Li(AlCu)2_gen_4355_relaxed__1,8.0,1.0954451150103321
CrystalLLM-with-sg,formula_Li3Ca2_gen_7058_relaxed__1_relaxed.cif,0.0012990385,-5.331529420029546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Ca2_gen_7058_relaxed__1_relaxed.cif,0.105478704,Li3Ca2_gen_7058_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_LaNd6Dy3Ho2_gen_11921_relaxed__1_relaxed.cif,-0.0002650544,-1.2457605418186295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaNd6Dy3Ho2_gen_11921_relaxed__1_relaxed.cif,0.20003447,LaNd6Dy3Ho2_gen_11921_relaxed__1,2.5714285714285716,1.5907898179514346
CrystalLLM-with-sg,formula_Li2Ga3Sn_gen_2725_relaxed__1_relaxed.cif,0.0024989694,-0.7272313864755208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ga3Sn_gen_2725_relaxed__1_relaxed.cif,-0.16831055,Li2Ga3Sn_gen_2725_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Li3PbAu_gen_6071_relaxed__1_relaxed.cif,-0.0013831593,-0.4855510956068925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3PbAu_gen_6071_relaxed__1_relaxed.cif,-0.41013294,Li3PbAu_gen_6071_relaxed__1,6.0,2.5298221281347035
CrystalLLM-with-sg,formula_LaTbSe2_gen_3037_relaxed__1_relaxed.cif,-0.001352597,6.14795884470266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTbSe2_gen_3037_relaxed__1_relaxed.cif,-2.1183393,LaTbSe2_gen_3037_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_La8As3Se4Br_gen_4049_relaxed__1_relaxed.cif,0.0053606927,-1.228403102129164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_La8As3Se4Br_gen_4049_relaxed__1_relaxed.cif,-2.146793,La8As3Se4Br_gen_4049_relaxed__1,4.0,1.2649110640673518
CrystalLLM-with-sg,formula_Li4Ni3Sn10_gen_4507_relaxed__1_relaxed.cif,0.0012067668,-1.7978144827346607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li4Ni3Sn10_gen_4507_relaxed__1_relaxed.cif,-0.13786688,Li4Ni3Sn10_gen_4507_relaxed__1,3.8,2.181742422927143
CrystalLLM-with-sg,formula_Li2CaMgIn2_gen_3672_relaxed__1_relaxed.cif,-0.0021719597,-0.0298030098658473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaMgIn2_gen_3672_relaxed__1_relaxed.cif,-0.27767575,Li2CaMgIn2_gen_3672_relaxed__1,6.333333333333333,3.72677996249965
CrystalLLM-with-sg,formula_Li2Ho2HfSe6_gen_8865_relaxed__1_relaxed.cif,1.0016857,-2.25900287285077,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2Ho2HfSe6_gen_8865_relaxed__1_relaxed.cif,-1.763017,Li2Ho2HfSe6_gen_8865_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_LaY2Pd_gen_8129_relaxed__1_relaxed.cif,-0.00017753616,-2.191319642196323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaY2Pd_gen_8129_relaxed__1_relaxed.cif,-0.34506822,LaY2Pd_gen_8129_relaxed__1,5.5,1.6583123951777
CrystalLLM-with-sg,formula_LaSBr_gen_9222_relaxed__1_relaxed.cif,-0.00082366914,-0.4260287542359141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSBr_gen_9222_relaxed__1_relaxed.cif,-2.4667103,LaSBr_gen_9222_relaxed__1,4.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_Li2CaScAu2_gen_10385_relaxed__1_relaxed.cif,-0.0012533516,-0.7301084773227631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2CaScAu2_gen_10385_relaxed__1_relaxed.cif,-0.6027042,Li2CaScAu2_gen_10385_relaxed__1,7.0,4.281744192888376
CrystalLLM-with-sg,formula_LiHg2_gen_2423_relaxed__1_relaxed.cif,-0.005135797,-1.353640281911574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiHg2_gen_2423_relaxed__1_relaxed.cif,-0.28077477,LiHg2_gen_2423_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li3Si(BO2)5_gen_6348_relaxed__1_relaxed.cif,0.99771917,-1.9605238973955168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3Si(BO2)5_gen_6348_relaxed__1_relaxed.cif,-2.4199157,Li3Si(BO2)5_gen_6348_relaxed__1,1.8333333333333333,0.8333333333333334
CrystalLLM-with-sg,formula_LaSm5Ru2_gen_2293_relaxed__1_relaxed.cif,-0.00081887096,-0.0275341386634923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaSm5Ru2_gen_2293_relaxed__1_relaxed.cif,-0.24416174,LaSm5Ru2_gen_2293_relaxed__1,2.7857142857142856,1.779990827768159
CrystalLLM-with-sg,formula_Li9LaPd6_gen_382_relaxed__1_relaxed.cif,-0.0011350326,-1.692092725091919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li9LaPd6_gen_382_relaxed__1_relaxed.cif,-0.37938595,Li9LaPd6_gen_382_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_LaTb_gen_11243_relaxed__1_relaxed.cif,-0.0003620945,-0.3942537607565172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaTb_gen_11243_relaxed__1_relaxed.cif,0.024207026,LaTb_gen_11243_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LaErAl2_gen_7121_relaxed__1_relaxed.cif,-0.00012497231,-5.526744624489733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaErAl2_gen_7121_relaxed__1_relaxed.cif,-0.37239414,LaErAl2_gen_7121_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Li10Mg4AlSi_gen_7772_relaxed__1_relaxed.cif,-0.00091801956,-5.330469179725137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li10Mg4AlSi_gen_7772_relaxed__1_relaxed.cif,-0.06670741,Li10Mg4AlSi_gen_7772_relaxed__1,7.230769230769231,2.664693550105965
CrystalLLM-with-sg,formula_LiCaNdS3_gen_4332_relaxed__1_relaxed.cif,1.0004758,-0.0942807309133116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiCaNdS3_gen_4332_relaxed__1_relaxed.cif,-2.1748116,LiCaNdS3_gen_4332_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LaFeH2_gen_10832_relaxed__1_relaxed.cif,-0.0010081828,-27.56498171056037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LaFeH2_gen_10832_relaxed__1_relaxed.cif,-0.11528084,LaFeH2_gen_10832_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Li3S5_gen_8414_relaxed__1_relaxed.cif,0.9980296,-0.284917133632278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li3S5_gen_8414_relaxed__1_relaxed.cif,-1.0685295,Li3S5_gen_8414_relaxed__1,2.25,1.3919410907075054
CrystalLLM-with-sg,formula_Li2H2RhO4_gen_1286_relaxed__1_relaxed.cif,-0.0020926818,-5.501932622043374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_Li2H2RhO4_gen_1286_relaxed__1_relaxed.cif,-0.5609305,Li2H2RhO4_gen_1286_relaxed__1,2.5,2.23606797749979
CrystalLLM-with-sg,formula_LiAl_gen_5826_relaxed__1_relaxed.cif,-0.0027561784,8.2179845407844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu1_part2/formula_LiAl_gen_5826_relaxed__1_relaxed.cif,-0.19481073,LiAl_gen_5826_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbY2(ScAs2)3_gen_285_relaxed__1_relaxed.cif,-0.000842385,-1.3043880000842327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY2(ScAs2)3_gen_285_relaxed__1_relaxed.cif,-1.1352156,TbY2(ScAs2)3_gen_285_relaxed__1,5.0,1.5811388300841898
CrystalLLM-with-sg,formula_TiHgS2_gen_2661_relaxed__1_relaxed.cif,-0.001721628,-0.5039498853088065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiHgS2_gen_2661_relaxed__1_relaxed.cif,-1.0346358,TiHgS2_gen_2661_relaxed__1,3.5,2.8722813232690143
CrystalLLM-with-sg,formula_Tb2FeN4_gen_9107_relaxed__1_relaxed.cif,0.9939537,-6.6131833374617415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2FeN4_gen_9107_relaxed__1_relaxed.cif,-1.2011074,Tb2FeN4_gen_9107_relaxed__1,4.0,4.242640687119285
CrystalLLM-with-sg,formula_TbTmAsS_gen_1765_relaxed__1_relaxed.cif,0.6125655,-0.1177721608654174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmAsS_gen_1765_relaxed__1_relaxed.cif,-1.90616,TbTmAsS_gen_1765_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Tl4Cd3Bi_gen_3157_relaxed__1_relaxed.cif,-0.0012221187,-0.3707789702139875,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4Cd3Bi_gen_3157_relaxed__1_relaxed.cif,0.0074757785,Tl4Cd3Bi_gen_3157_relaxed__1,11.571428571428571,0.7284313590846835
CrystalLLM-with-sg,formula_Tb2PrAlPd4_gen_6527_relaxed__1_relaxed.cif,-0.0013023429,-2.7288382764692614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PrAlPd4_gen_6527_relaxed__1_relaxed.cif,-0.563884,Tb2PrAlPd4_gen_6527_relaxed__1,4.571428571428571,3.9227229193559947
CrystalLLM-with-sg,formula_TiBeZnPd3_gen_6396_relaxed__1_relaxed.cif,-0.00033623725,-1.7862407266412237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiBeZnPd3_gen_6396_relaxed__1_relaxed.cif,-0.5264022,TiBeZnPd3_gen_6396_relaxed__1,4.166666666666667,2.576604138956718
CrystalLLM-with-sg,formula_Ti4Be4VCrFe10_gen_6561_relaxed__1_relaxed.cif,-0.000811588,-6.587415102266685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti4Be4VCrFe10_gen_6561_relaxed__1_relaxed.cif,-0.05882521,Ti4Be4VCrFe10_gen_6561_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_TiVIrRu_gen_10420_relaxed__1_relaxed.cif,-0.0012915544,-1.8315454634377264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiVIrRu_gen_10420_relaxed__1_relaxed.cif,-0.164931,TiVIrRu_gen_10420_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_TiNbRe2_gen_8923_relaxed__1_relaxed.cif,0.0056083426,-70.88209674283819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNbRe2_gen_8923_relaxed__1_relaxed.cif,0.3632289,TiNbRe2_gen_8923_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Tl4Sb_gen_1425_relaxed__1_relaxed.cif,-0.001729995,-0.4941393039864524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4Sb_gen_1425_relaxed__1_relaxed.cif,0.027989998,Tl4Sb_gen_1425_relaxed__1,6.6,1.8547236990991407
CrystalLLM-with-sg,formula_Tl3In2(HgBi)2_gen_6141_relaxed__1_relaxed.cif,-0.0016338676,-0.4103588096846638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3In2(HgBi)2_gen_6141_relaxed__1_relaxed.cif,-0.00026285648,Tl3In2(HgBi)2_gen_6141_relaxed__1,9.2,0.4
CrystalLLM-with-sg,formula_TbDyLu2_gen_9314_relaxed__1_relaxed.cif,-0.00093632564,-1.7455442189799082,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyLu2_gen_9314_relaxed__1_relaxed.cif,0.029359877,TbDyLu2_gen_9314_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_TiCrW2_gen_1559_relaxed__1_relaxed.cif,4.9494207e-05,-5.029512290881475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCrW2_gen_1559_relaxed__1_relaxed.cif,0.6936295,TiCrW2_gen_1559_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbPrAgRu_gen_6564_relaxed__1_relaxed.cif,-0.0010334402,-2.039559058711907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPrAgRu_gen_6564_relaxed__1_relaxed.cif,0.13003379,TbPrAgRu_gen_6564_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TiNb2V_gen_7005_relaxed__1_relaxed.cif,0.0011854991,-1.204713914277972e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNb2V_gen_7005_relaxed__1_relaxed.cif,-0.045305207,TiNb2V_gen_7005_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbErAgRh_gen_7724_relaxed__1_relaxed.cif,0.0020995066,-1.9938431918238204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbErAgRh_gen_7724_relaxed__1_relaxed.cif,0.117301494,TbErAgRh_gen_7724_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb2Dy(ScSb2)3_gen_9638_relaxed__1_relaxed.cif,0.00052551925,-1.1386293697910346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Dy(ScSb2)3_gen_9638_relaxed__1_relaxed.cif,-0.9186257,Tb2Dy(ScSb2)3_gen_9638_relaxed__1,4.111111111111111,2.5141574442188355
CrystalLLM-with-sg,formula_Tl5Ga(SbS4)2_gen_1312_relaxed__1_relaxed.cif,1.00061,-0.1482771971936683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5Ga(SbS4)2_gen_1312_relaxed__1_relaxed.cif,-0.5537375,Tl5Ga(SbS4)2_gen_1312_relaxed__1,1.8,1.0456258094238748
CrystalLLM-with-sg,formula_Tb3Pr11Y6_gen_10316_relaxed__1_relaxed.cif,-0.0007585287,-0.6659903783323835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Pr11Y6_gen_10316_relaxed__1_relaxed.cif,0.015103713,Tb3Pr11Y6_gen_10316_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbCe2Rh_gen_10486_relaxed__1_relaxed.cif,-0.00075206533,-0.3407799297112188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCe2Rh_gen_10486_relaxed__1_relaxed.cif,-0.6050283,TbCe2Rh_gen_10486_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Tl2As_gen_8028_relaxed__1_relaxed.cif,0.000940308,-2.023846022901535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2As_gen_8028_relaxed__1_relaxed.cif,0.15082341,Tl2As_gen_8028_relaxed__1,4.0,4.0
CrystalLLM-with-sg,formula_TbEr2CdPd4_gen_5072_relaxed__1_relaxed.cif,-0.00037824363,-2.143893506970545e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEr2CdPd4_gen_5072_relaxed__1_relaxed.cif,-0.7489637,TbEr2CdPd4_gen_5072_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbYAg2_gen_7246_relaxed__1_relaxed.cif,9.156764e-06,-3.165893344710608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbYAg2_gen_7246_relaxed__1_relaxed.cif,-0.21181661,TbYAg2_gen_7246_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_Tb2HoRu_gen_2517_relaxed__1_relaxed.cif,0.00016339123,-2.78858442233343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2HoRu_gen_2517_relaxed__1_relaxed.cif,-0.39939064,Tb2HoRu_gen_2517_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_TlCd2TeCl8_gen_9776_relaxed__1_relaxed.cif,0.99995387,-0.2381507808945815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd2TeCl8_gen_9776_relaxed__1_relaxed.cif,-1.2665428,TlCd2TeCl8_gen_9776_relaxed__1,1.7,1.1874342087037917
CrystalLLM-with-sg,formula_TbEu2_gen_5433_relaxed__1_relaxed.cif,-0.00078045577,6.09953505975831e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEu2_gen_5433_relaxed__1_relaxed.cif,-0.010213092,TbEu2_gen_5433_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2ScCo_gen_308_relaxed__1_relaxed.cif,-0.0016068406,-0.8387222778958379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2ScCo_gen_308_relaxed__1_relaxed.cif,-0.2857267,Tb2ScCo_gen_308_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_Tb2CoPdC_gen_6872_relaxed__1_relaxed.cif,0.00028141588,-4.394151509692607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CoPdC_gen_6872_relaxed__1_relaxed.cif,-0.32869887,Tb2CoPdC_gen_6872_relaxed__1,4.8,4.069397989875161
CrystalLLM-with-sg,formula_TbDy2(Y2Tm)2_gen_8885_relaxed__1_relaxed.cif,-0.0009210482,-9.494307358468624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDy2(Y2Tm)2_gen_8885_relaxed__1_relaxed.cif,0.05428736,TbDy2(Y2Tm)2_gen_8885_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_TlAgBr2_gen_4213_relaxed__1_relaxed.cif,0.0063481703,-0.5871614998441645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAgBr2_gen_4213_relaxed__1_relaxed.cif,-0.3748998,TlAgBr2_gen_4213_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_TbNd(SmTe3)2_gen_2580_relaxed__1_relaxed.cif,-0.0009801425,-1.979839913320172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd(SmTe3)2_gen_2580_relaxed__1_relaxed.cif,-0.84995747,TbNd(SmTe3)2_gen_2580_relaxed__1,3.2857142857142856,1.385051387833237
CrystalLLM-with-sg,formula_TbPr3(SmDy)8_gen_3230_relaxed__1_relaxed.cif,-0.00078217685,-0.0122889296242847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPr3(SmDy)8_gen_3230_relaxed__1_relaxed.cif,0.037981436,TbPr3(SmDy)8_gen_3230_relaxed__1,8.583333333333334,1.4976833963009524
CrystalLLM-with-sg,formula_Tl2HgPb_gen_2373_relaxed__1_relaxed.cif,-0.00089235604,-0.0127394808070522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2HgPb_gen_2373_relaxed__1_relaxed.cif,-0.043409944,Tl2HgPb_gen_2373_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tl3Hg5_gen_4656_relaxed__1_relaxed.cif,-0.00060099363,-0.7391892057671251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Hg5_gen_4656_relaxed__1_relaxed.cif,0.020120427,Tl3Hg5_gen_4656_relaxed__1,5.2,0.9797958971132713
CrystalLLM-with-sg,formula_Ti2CuAg5S8_gen_165_relaxed__1_relaxed.cif,1.0005715,-0.0639279643568498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2CuAg5S8_gen_165_relaxed__1_relaxed.cif,-0.8639405,Ti2CuAg5S8_gen_165_relaxed__1,3.3076923076923075,0.9910845174403945
CrystalLLM-with-sg,formula_TaMo2_gen_6666_relaxed__1_relaxed.cif,-0.0007544458,-4.664322203457214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaMo2_gen_6666_relaxed__1_relaxed.cif,1.0191842,TaMo2_gen_6666_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tl4Ni2Sn2Se7_gen_2616_relaxed__1_relaxed.cif,1.0176034,-0.2210738356866396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4Ni2Sn2Se7_gen_2616_relaxed__1_relaxed.cif,-0.45682043,Tl4Ni2Sn2Se7_gen_2616_relaxed__1,3.125,1.6909686573085854
CrystalLLM-with-sg,formula_Tb2PrNd2In_gen_10521_relaxed__1_relaxed.cif,0.0005704984,-8.068401750593789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PrNd2In_gen_10521_relaxed__1_relaxed.cif,-0.19183755,Tb2PrNd2In_gen_10521_relaxed__1,7.4,2.0591260281974
CrystalLLM-with-sg,formula_TaMo2W3_gen_1293_relaxed__1_relaxed.cif,0.000109925866,-3.534799510681095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaMo2W3_gen_1293_relaxed__1_relaxed.cif,0.07876836,TaMo2W3_gen_1293_relaxed__1,4.8,0.7483314773547882
CrystalLLM-with-sg,formula_Tl2Sn2Se3_gen_7309_relaxed__1_relaxed.cif,0.9995682,-0.7281190545336166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Sn2Se3_gen_7309_relaxed__1_relaxed.cif,-0.34481543,Tl2Sn2Se3_gen_7309_relaxed__1,2.142857142857143,0.989743318610787
CrystalLLM-with-sg,formula_TbCeAl2_gen_9564_relaxed__1_relaxed.cif,-0.0005644709,-3.180376629953235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCeAl2_gen_9564_relaxed__1_relaxed.cif,-0.16796131,TbCeAl2_gen_9564_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbYZnNi_gen_11789_relaxed__1_relaxed.cif,-0.00078082085,-1.6983749955264754e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbYZnNi_gen_11789_relaxed__1_relaxed.cif,-0.441152,TbYZnNi_gen_11789_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Tb4CdAgRh2_gen_5499_relaxed__1_relaxed.cif,-0.0029488057,-3.84504505407816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4CdAgRh2_gen_5499_relaxed__1_relaxed.cif,-0.59303945,Tb4CdAgRh2_gen_5499_relaxed__1,6.0,1.5275252316519468
CrystalLLM-with-sg,formula_TbErGaAg_gen_820_relaxed__1_relaxed.cif,-0.00070944056,-0.0071836424927549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbErGaAg_gen_820_relaxed__1_relaxed.cif,-0.48257583,TbErGaAg_gen_820_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbNdIrPd_gen_10339_relaxed__1_relaxed.cif,-0.0004020892,-3.249057555641778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdIrPd_gen_10339_relaxed__1_relaxed.cif,1.4286824,TbNdIrPd_gen_10339_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbDy2Ho2Tm_gen_4290_relaxed__1_relaxed.cif,-0.0010538697,-1.2161913784846354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDy2Ho2Tm_gen_4290_relaxed__1_relaxed.cif,0.04073046,TbDy2Ho2Tm_gen_4290_relaxed__1,7.6,1.9595917942265426
CrystalLLM-with-sg,formula_Tl3Ag5I12_gen_11710_relaxed__1_relaxed.cif,0.9998841,-0.1948846947002957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Ag5I12_gen_11710_relaxed__1_relaxed.cif,-0.34687567,Tl3Ag5I12_gen_11710_relaxed__1,3.0526315789473686,1.394488557841239
CrystalLLM-with-sg,formula_Tb3CeP4_gen_11066_relaxed__1_relaxed.cif,-0.0016450733,-4.970314369340207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3CeP4_gen_11066_relaxed__1_relaxed.cif,-0.21686502,Tb3CeP4_gen_11066_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_TeBr_gen_9961_relaxed__1_relaxed.cif,1.0067657,-1.5409674904501118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TeBr_gen_9961_relaxed__1_relaxed.cif,-0.6163368,TeBr_gen_9961_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_TiAl3_gen_10775_relaxed__1_relaxed.cif,0.0007331297,-3.2908223940640777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiAl3_gen_10775_relaxed__1_relaxed.cif,-0.31730366,TiAl3_gen_10775_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Tb2SmTmSe4_gen_9497_relaxed__1_relaxed.cif,-0.0005204156,3.1961335709191406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SmTmSe4_gen_9497_relaxed__1_relaxed.cif,-1.9846089,Tb2SmTmSe4_gen_9497_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbY3Ho3Se8_gen_8812_relaxed__1_relaxed.cif,9.070337e-05,-1.7371565817161208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY3Ho3Se8_gen_8812_relaxed__1_relaxed.cif,-1.00551,TbY3Ho3Se8_gen_8812_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb3Tm(TlSe2)4_gen_6486_relaxed__1_relaxed.cif,0.0012300797,-0.806531512366663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Tm(TlSe2)4_gen_6486_relaxed__1_relaxed.cif,-0.5817419,Tb3Tm(TlSe2)4_gen_6486_relaxed__1,8.363636363636363,1.6663911618021234
CrystalLLM-with-sg,formula_Tb8Os2Rh_gen_8036_relaxed__1_relaxed.cif,-0.0010222048,-1.9432368905362007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8Os2Rh_gen_8036_relaxed__1_relaxed.cif,-0.63235974,Tb8Os2Rh_gen_8036_relaxed__1,4.2,2.3579652245103193
CrystalLLM-with-sg,formula_Tb2NdHg8_gen_742_relaxed__1_relaxed.cif,-0.0017870776,-9.60531429717985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2NdHg8_gen_742_relaxed__1_relaxed.cif,-0.4610766,Tb2NdHg8_gen_742_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TlCd2BiPt2_gen_10414_relaxed__1_relaxed.cif,-0.0014506653,-0.7971763238489779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd2BiPt2_gen_10414_relaxed__1_relaxed.cif,-0.18446423,TlCd2BiPt2_gen_10414_relaxed__1,4.0,1.8708286933869707
CrystalLLM-with-sg,formula_Ti2H2Pb_gen_10261_relaxed__1_relaxed.cif,-0.0016636848,-1.711579457808894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2H2Pb_gen_10261_relaxed__1_relaxed.cif,-0.31624457,Ti2H2Pb_gen_10261_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_TbBi2_gen_1604_relaxed__1_relaxed.cif,-0.0011667646,-3.18348152698868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbBi2_gen_1604_relaxed__1_relaxed.cif,-0.55965567,TbBi2_gen_1604_relaxed__1,7.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_TbMg3Pb4_gen_9701_relaxed__1_relaxed.cif,-9.539351e-05,-2.5040555961002826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMg3Pb4_gen_9701_relaxed__1_relaxed.cif,-0.36114037,TbMg3Pb4_gen_9701_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Tb2Mn(TlS2)3_gen_1680_relaxed__1_relaxed.cif,-0.00088783726,-3.863268079928549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Mn(TlS2)3_gen_1680_relaxed__1_relaxed.cif,-1.0686257,Tb2Mn(TlS2)3_gen_1680_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Tl3Sb_gen_4691_relaxed__1_relaxed.cif,-0.000670664,-4.866086455559159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Sb_gen_4691_relaxed__1_relaxed.cif,0.04281099,Tl3Sb_gen_4691_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2TmTl_gen_10637_relaxed__1_relaxed.cif,-0.0008933209,1.7302818534976134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2TmTl_gen_10637_relaxed__1_relaxed.cif,-0.21384235,Tb2TmTl_gen_10637_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TlGa4Pb3_gen_3051_relaxed__1_relaxed.cif,-0.00077750534,-0.9145441231912744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlGa4Pb3_gen_3051_relaxed__1_relaxed.cif,0.0063061267,TlGa4Pb3_gen_3051_relaxed__1,6.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_TlAg(AsO4)2_gen_10695_relaxed__1_relaxed.cif,0.9991126,-0.219134194470421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAg(AsO4)2_gen_10695_relaxed__1_relaxed.cif,-1.2180213,TlAg(AsO4)2_gen_10695_relaxed__1,1.6363636363636365,0.9791208740244552
CrystalLLM-with-sg,formula_Tb7Ce2YHo2_gen_6150_relaxed__1_relaxed.cif,0.00043470785,-2.582826563300312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb7Ce2YHo2_gen_6150_relaxed__1_relaxed.cif,0.17770967,Tb7Ce2YHo2_gen_6150_relaxed__1,6.0,2.516611478423583
CrystalLLM-with-sg,formula_Ti3VAs3_gen_5062_relaxed__1_relaxed.cif,-0.00043450296,-0.1223964565892842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3VAs3_gen_5062_relaxed__1_relaxed.cif,-0.7162466,Ti3VAs3_gen_5062_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb15Al4O_gen_6155_relaxed__1_relaxed.cif,0.006422043,-0.0175285990564057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb15Al4O_gen_6155_relaxed__1_relaxed.cif,-2.8498018,Tb15Al4O_gen_6155_relaxed__1,2.55,1.3592277219068185
CrystalLLM-with-sg,formula_TlCdSe2_gen_9316_relaxed__1_relaxed.cif,1.00006,-1.4636410911954632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCdSe2_gen_9316_relaxed__1_relaxed.cif,-0.39567065,TlCdSe2_gen_9316_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_TbNdZn2_gen_10535_relaxed__1_relaxed.cif,-0.0013058595,-9.09699798632499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdZn2_gen_10535_relaxed__1_relaxed.cif,-0.33324742,TbNdZn2_gen_10535_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tl2CdO3_gen_4628_relaxed__1_relaxed.cif,-1.3276935e-05,-9.19967454666464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2CdO3_gen_4628_relaxed__1_relaxed.cif,-1.1455656,Tl2CdO3_gen_4628_relaxed__1,5.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_TbEr(TmPb)2_gen_7621_relaxed__1_relaxed.cif,4.0259212e-05,-3.650980479936189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEr(TmPb)2_gen_7621_relaxed__1_relaxed.cif,-0.5076333,TbEr(TmPb)2_gen_7621_relaxed__1,5.6,1.019803902718557
CrystalLLM-with-sg,formula_Tl2Cu4HgBr8_gen_10086_relaxed__1_relaxed.cif,0.99887466,-0.201101968699647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Cu4HgBr8_gen_10086_relaxed__1_relaxed.cif,-0.5385264,Tl2Cu4HgBr8_gen_10086_relaxed__1,2.642857142857143,1.4445534582969062
CrystalLLM-with-sg,formula_TbY2HoTe6_gen_3558_relaxed__1_relaxed.cif,-0.00049392134,-1.3000593895113055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY2HoTe6_gen_3558_relaxed__1_relaxed.cif,-0.92467,TbY2HoTe6_gen_3558_relaxed__1,2.857142857142857,1.3552618543578767
CrystalLLM-with-sg,formula_Tb2HoScSe4_gen_1206_relaxed__1_relaxed.cif,-0.0014006868,-8.241482567510073e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2HoScSe4_gen_1206_relaxed__1_relaxed.cif,-1.9651175,Tb2HoScSe4_gen_1206_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbHg2Pt_gen_1878_relaxed__1_relaxed.cif,-0.0008571856,-1.143720016064408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHg2Pt_gen_1878_relaxed__1_relaxed.cif,-0.8118087,TbHg2Pt_gen_1878_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_TlAgBiPb_gen_677_relaxed__1_relaxed.cif,0.0011512786,-0.8486960548616439,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAgBiPb_gen_677_relaxed__1_relaxed.cif,0.048181176,TlAgBiPb_gen_677_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_Tl3HgAs_gen_11163_relaxed__1_relaxed.cif,-0.0004574433,-6.049609320985156e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3HgAs_gen_11163_relaxed__1_relaxed.cif,0.010071188,Tl3HgAs_gen_11163_relaxed__1,3.6,1.9595917942265424
CrystalLLM-with-sg,formula_Ti3Cu3(BiO6)2_gen_2060_relaxed__1_relaxed.cif,1.0031289,-0.3787300592766518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3Cu3(BiO6)2_gen_2060_relaxed__1_relaxed.cif,-2.0181627,Ti3Cu3(BiO6)2_gen_2060_relaxed__1,2.15,0.9630680142129111
CrystalLLM-with-sg,formula_Tb2DyY4Tm_gen_10472_relaxed__1_relaxed.cif,-0.0008044094,-1.916496199318065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2DyY4Tm_gen_10472_relaxed__1_relaxed.cif,0.10772517,Tb2DyY4Tm_gen_10472_relaxed__1,6.6,1.7435595774162693
CrystalLLM-with-sg,formula_Tl2Se_gen_874_relaxed__1_relaxed.cif,0.00030419976,-9.398219222748937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Se_gen_874_relaxed__1_relaxed.cif,-0.133895,Tl2Se_gen_874_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Tl2HgPdI_gen_1247_relaxed__1_relaxed.cif,-0.00170606,-0.6184896004426402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2HgPdI_gen_1247_relaxed__1_relaxed.cif,-0.3924229,Tl2HgPdI_gen_1247_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_TbTmCdRu_gen_10017_relaxed__1_relaxed.cif,-0.0010284409,-1.3040109608969728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmCdRu_gen_10017_relaxed__1_relaxed.cif,-0.20016807,TbTmCdRu_gen_10017_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_TbPrEr_gen_3608_relaxed__1_relaxed.cif,-0.0006891191,-0.1386398386758052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPrEr_gen_3608_relaxed__1_relaxed.cif,0.04268554,TbPrEr_gen_3608_relaxed__1,7.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_TbYP2_gen_8825_relaxed__1_relaxed.cif,-0.00015234575,-2.741606181634513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbYP2_gen_8825_relaxed__1_relaxed.cif,-1.0754448,TbYP2_gen_8825_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ti2BRh6_gen_11058_relaxed__1_relaxed.cif,-0.0025180578,-6.946526648940468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2BRh6_gen_11058_relaxed__1_relaxed.cif,0.19920707,Ti2BRh6_gen_11058_relaxed__1,9.11111111111111,2.469567863432541
CrystalLLM-with-sg,formula_Tl2Ni2PdO6_gen_1098_relaxed__1_relaxed.cif,0.0020950362,-4.743650169689093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Ni2PdO6_gen_1098_relaxed__1_relaxed.cif,-0.5766266,Tl2Ni2PdO6_gen_1098_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Tb2MgHg_gen_5832_relaxed__1_relaxed.cif,1.8931925e-05,-1.8122958389125567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2MgHg_gen_5832_relaxed__1_relaxed.cif,-0.20866543,Tb2MgHg_gen_5832_relaxed__1,5.0,1.224744871391589
CrystalLLM-with-sg,formula_Tb2Ho3Tm6Pb_gen_3766_relaxed__1_relaxed.cif,-0.00031090155,-1.2766398952635107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ho3Tm6Pb_gen_3766_relaxed__1_relaxed.cif,-0.42692626,Tb2Ho3Tm6Pb_gen_3766_relaxed__1,6.222222222222222,1.8121673811444545
CrystalLLM-with-sg,formula_TbTmIn2_gen_5514_relaxed__1_relaxed.cif,0.00072970986,-1.6162019519975863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmIn2_gen_5514_relaxed__1_relaxed.cif,-0.40961936,TbTmIn2_gen_5514_relaxed__1,5.5,2.598076211353316
CrystalLLM-with-sg,formula_Tl9S7_gen_715_relaxed__1_relaxed.cif,1.0019485,-0.4106880093611682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl9S7_gen_715_relaxed__1_relaxed.cif,-0.49372005,Tl9S7_gen_715_relaxed__1,2.8666666666666667,1.4544949486180954
CrystalLLM-with-sg,formula_TlGa2_gen_8913_relaxed__1_relaxed.cif,-0.0008372292,-1.2472449874672733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlGa2_gen_8913_relaxed__1_relaxed.cif,0.08587128,TlGa2_gen_8913_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb2Y2Er3_gen_5705_relaxed__1_relaxed.cif,-0.0011208467,-0.0732412156180457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Y2Er3_gen_5705_relaxed__1_relaxed.cif,0.05270888,Tb2Y2Er3_gen_5705_relaxed__1,6.857142857142857,1.355261854357877
CrystalLLM-with-sg,formula_TbNi2Bi3_gen_641_relaxed__1_relaxed.cif,-0.0014668442,-6.825446624946951e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNi2Bi3_gen_641_relaxed__1_relaxed.cif,-0.3542121,TbNi2Bi3_gen_641_relaxed__1,4.714285714285714,2.602981022612657
CrystalLLM-with-sg,formula_TaTi2Sn_gen_8886_relaxed__1_relaxed.cif,2.4128705e-05,-9.566102398995672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTi2Sn_gen_8886_relaxed__1_relaxed.cif,-0.23054108,TaTi2Sn_gen_8886_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb3Nd2YTe6_gen_1522_relaxed__1_relaxed.cif,-0.0005932152,-2.21428742742098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Nd2YTe6_gen_1522_relaxed__1_relaxed.cif,-0.7841184,Tb3Nd2YTe6_gen_1522_relaxed__1,6.888888888888889,2.997941680718231
CrystalLLM-with-sg,formula_Tb3Nd3(Dy2Pb)2_gen_5204_relaxed__1_relaxed.cif,-0.0004093051,-0.875068372251164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Nd3(Dy2Pb)2_gen_5204_relaxed__1_relaxed.cif,-0.7267251,Tb3Nd3(Dy2Pb)2_gen_5204_relaxed__1,3.5,2.254624876411447
CrystalLLM-with-sg,formula_Tl3Pd_gen_8875_relaxed__1_relaxed.cif,-0.0011507422,-1.067835035165618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Pd_gen_8875_relaxed__1_relaxed.cif,-0.13447657,Tl3Pd_gen_8875_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2BeRu2_gen_10694_relaxed__1_relaxed.cif,-0.0015177131,-8.109790986882139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2BeRu2_gen_10694_relaxed__1_relaxed.cif,-0.07085884,Tb2BeRu2_gen_10694_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_TiGaCuAu_gen_2577_relaxed__1_relaxed.cif,0.00019082427,-3.26307358560151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiGaCuAu_gen_2577_relaxed__1_relaxed.cif,-0.24188519,TiGaCuAu_gen_2577_relaxed__1,5.5,0.5
CrystalLLM-with-sg,formula_Tb2Ce(DyAs2)3_gen_1015_relaxed__1_relaxed.cif,-0.0026076213,-1.921121244285133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ce(DyAs2)3_gen_1015_relaxed__1_relaxed.cif,-0.4608485,Tb2Ce(DyAs2)3_gen_1015_relaxed__1,4.5,2.598076211353316
CrystalLLM-with-sg,formula_Tb2AlNi2_gen_5019_relaxed__1_relaxed.cif,-0.00027463213,-0.3972686383096219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2AlNi2_gen_5019_relaxed__1_relaxed.cif,-0.4135965,Tb2AlNi2_gen_5019_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb7Sm2Dy3_gen_1509_relaxed__1_relaxed.cif,-0.0006796308,-0.5411003639576625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb7Sm2Dy3_gen_1509_relaxed__1_relaxed.cif,0.062027693,Tb7Sm2Dy3_gen_1509_relaxed__1,7.428571428571429,0.7284313590846836
CrystalLLM-with-sg,formula_Ti3Ga2_gen_5435_relaxed__1_relaxed.cif,-0.00064471364,-0.7298884624101983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3Ga2_gen_5435_relaxed__1_relaxed.cif,-0.4401474,Ti3Ga2_gen_5435_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Tl2Sn3Br8_gen_2833_relaxed__1_relaxed.cif,0.99949944,-0.417868023120745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Sn3Br8_gen_2833_relaxed__1_relaxed.cif,-0.5123309,Tl2Sn3Br8_gen_2833_relaxed__1,4.0,1.118033988749895
CrystalLLM-with-sg,formula_Tl4SnHg2_gen_1210_relaxed__1_relaxed.cif,0.00039248914,-0.1725450309558959,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4SnHg2_gen_1210_relaxed__1_relaxed.cif,-0.03651528,Tl4SnHg2_gen_1210_relaxed__1,6.0,3.3466401061363023
CrystalLLM-with-sg,formula_Ti2S3_gen_1323_relaxed__1_relaxed.cif,0.0010370389,-8.827291946199907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2S3_gen_1323_relaxed__1_relaxed.cif,-1.2526829,Ti2S3_gen_1323_relaxed__1,2.5,1.118033988749895
CrystalLLM-with-sg,formula_Tb2SmS5_gen_9838_relaxed__1_relaxed.cif,1.0011638,-5.304961266253528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SmS5_gen_9838_relaxed__1_relaxed.cif,-2.2904687,Tb2SmS5_gen_9838_relaxed__1,5.0,1.224744871391589
CrystalLLM-with-sg,formula_TlAu3_gen_4950_relaxed__1_relaxed.cif,-7.405132e-05,-0.2833852046812358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAu3_gen_4950_relaxed__1_relaxed.cif,-0.007632777,TlAu3_gen_4950_relaxed__1,6.111111111111111,0.9938079899999066
CrystalLLM-with-sg,formula_TaTi2Cu_gen_8532_relaxed__1_relaxed.cif,-0.000719212,-1.1062210244601771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTi2Cu_gen_8532_relaxed__1_relaxed.cif,-0.07065661,TaTi2Cu_gen_8532_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2YSn_gen_10462_relaxed__1_relaxed.cif,0.0008176714,-0.9181463305151945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2YSn_gen_10462_relaxed__1_relaxed.cif,-0.46108168,Tb2YSn_gen_10462_relaxed__1,7.5,2.5
CrystalLLM-with-sg,formula_Tb2PrTm_gen_6055_relaxed__1_relaxed.cif,-0.0006137602,-0.9064658472639806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PrTm_gen_6055_relaxed__1_relaxed.cif,0.07610452,Tb2PrTm_gen_6055_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_TbCe2(ErSb2)3_gen_2637_relaxed__1_relaxed.cif,-0.0009622574,-2.188445441053018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCe2(ErSb2)3_gen_2637_relaxed__1_relaxed.cif,-0.66829884,TbCe2(ErSb2)3_gen_2637_relaxed__1,4.545454545454546,2.0610516452281153
CrystalLLM-with-sg,formula_Tb3Pr3TlIn2_gen_10563_relaxed__1_relaxed.cif,2.5443733e-06,-0.0323112307918709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Pr3TlIn2_gen_10563_relaxed__1_relaxed.cif,-0.41276336,Tb3Pr3TlIn2_gen_10563_relaxed__1,5.583333333333333,1.552328000849763
CrystalLLM-with-sg,formula_TaNb2W_gen_745_relaxed__1_relaxed.cif,0.0021810234,-3.340598715294729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNb2W_gen_745_relaxed__1_relaxed.cif,-0.07009388,TaNb2W_gen_745_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbHS2_gen_30_relaxed__1_relaxed.cif,1.0007671,-0.2028475037847991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHS2_gen_30_relaxed__1_relaxed.cif,-1.6756909,TbHS2_gen_30_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Tb4Ni3Rh_gen_3586_relaxed__1_relaxed.cif,-0.0009697452,-1.96854454411505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Ni3Rh_gen_3586_relaxed__1_relaxed.cif,-0.46207467,Tb4Ni3Rh_gen_3586_relaxed__1,4.428571428571429,1.2936264483053452
CrystalLLM-with-sg,formula_TbScIn_gen_11916_relaxed__1_relaxed.cif,-0.0007532947,-7.684192714231213e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbScIn_gen_11916_relaxed__1_relaxed.cif,-0.3109029,TbScIn_gen_11916_relaxed__1,8.0,3.265986323710904
CrystalLLM-with-sg,formula_Te5Pd4_gen_11450_relaxed__1_relaxed.cif,-0.0003437586,-1.841215637933469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te5Pd4_gen_11450_relaxed__1_relaxed.cif,-0.4058826,Te5Pd4_gen_11450_relaxed__1,2.857142857142857,1.355261854357877
CrystalLLM-with-sg,formula_TiCuPd_gen_7647_relaxed__1_relaxed.cif,-0.00019367784,-3.586115388182925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCuPd_gen_7647_relaxed__1_relaxed.cif,-0.37757254,TiCuPd_gen_7647_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Tl2Au_gen_4317_relaxed__1_relaxed.cif,-2.3029745e-05,-7.402247246325275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Au_gen_4317_relaxed__1_relaxed.cif,-0.03617172,Tl2Au_gen_4317_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_Tb2Si3Ni2_gen_4985_relaxed__1_relaxed.cif,0.00020462275,-3.995003363288205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Si3Ni2_gen_4985_relaxed__1_relaxed.cif,-0.5975881,Tb2Si3Ni2_gen_4985_relaxed__1,4.4,1.9595917942265426
CrystalLLM-with-sg,formula_Ti2In2Sb2O11_gen_6481_relaxed__1_relaxed.cif,1.0008615,-0.8640481353311751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2In2Sb2O11_gen_6481_relaxed__1_relaxed.cif,-2.3844388,Ti2In2Sb2O11_gen_6481_relaxed__1,2.5,1.118033988749895
CrystalLLM-with-sg,formula_Tb4(CuSn)7_gen_3615_relaxed__1_relaxed.cif,2.3588538e-05,-0.8005739299486594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4(CuSn)7_gen_3615_relaxed__1_relaxed.cif,-0.41932356,Tb4(CuSn)7_gen_3615_relaxed__1,5.3125,2.7321866242992994
CrystalLLM-with-sg,formula_Tb3Tl3Rh2_gen_7318_relaxed__1_relaxed.cif,-0.0005636737,-2.259485911697839,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Tl3Rh2_gen_7318_relaxed__1_relaxed.cif,-0.70071113,Tb3Tl3Rh2_gen_7318_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Te2Pd3S_gen_11449_relaxed__1_relaxed.cif,0.0028895587,-0.4046712948575074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te2Pd3S_gen_11449_relaxed__1_relaxed.cif,-0.5049213,Te2Pd3S_gen_11449_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_Tl4Hg2Bi_gen_2831_relaxed__1_relaxed.cif,-0.0003681183,-0.2780683375618397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4Hg2Bi_gen_2831_relaxed__1_relaxed.cif,0.015798539,Tl4Hg2Bi_gen_2831_relaxed__1,10.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Tl3Ag5_gen_2341_relaxed__1_relaxed.cif,-0.0014513135,-0.6558491024034906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Ag5_gen_2341_relaxed__1_relaxed.cif,0.04965937,Tl3Ag5_gen_2341_relaxed__1,9.6,2.9393876913398134
CrystalLLM-with-sg,formula_TiNb3Si3Pt2_gen_1031_relaxed__1_relaxed.cif,0.00015537441,-3.932715188440693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNb3Si3Pt2_gen_1031_relaxed__1_relaxed.cif,0.2567249,TiNb3Si3Pt2_gen_1031_relaxed__1,5.666666666666667,1.7950549357115013
CrystalLLM-with-sg,formula_Tl2AgBr3_gen_5361_relaxed__1_relaxed.cif,1.0062611,-0.1801676898306183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2AgBr3_gen_5361_relaxed__1_relaxed.cif,-0.76027215,Tl2AgBr3_gen_5361_relaxed__1,2.5714285714285716,0.9035079029052512
CrystalLLM-with-sg,formula_Tb8C3Se3S_gen_4130_relaxed__1_relaxed.cif,0.003551893,-3.691937022248103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8C3Se3S_gen_4130_relaxed__1_relaxed.cif,-2.1157575,Tb8C3Se3S_gen_4130_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_TiCuAs_gen_4270_relaxed__1_relaxed.cif,-0.00026557967,-1.319832887813943e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCuAs_gen_4270_relaxed__1_relaxed.cif,-0.5289804,TiCuAs_gen_4270_relaxed__1,6.0,0.816496580927726
CrystalLLM-with-sg,formula_Tl6AgHg2Au_gen_7429_relaxed__1_relaxed.cif,-0.000117924064,-0.0203489676183772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl6AgHg2Au_gen_7429_relaxed__1_relaxed.cif,0.0028960854,Tl6AgHg2Au_gen_7429_relaxed__1,5.545454545454546,1.157083823759805
CrystalLLM-with-sg,formula_Ti3InSb2_gen_5352_relaxed__1_relaxed.cif,-0.0015595369,-1.3870191787171965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3InSb2_gen_5352_relaxed__1_relaxed.cif,-0.48068908,Ti3InSb2_gen_5352_relaxed__1,6.666666666666667,2.4267032964268394
CrystalLLM-with-sg,formula_TaTiAl2_gen_5684_relaxed__1_relaxed.cif,-0.00016875565,-4.0942738241288765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTiAl2_gen_5684_relaxed__1_relaxed.cif,1.0281652,TaTiAl2_gen_5684_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Tl3Ga2HgBi3_gen_4818_relaxed__1_relaxed.cif,-0.0009947829,-3.7264474900154606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Ga2HgBi3_gen_4818_relaxed__1_relaxed.cif,-0.014768228,Tl3Ga2HgBi3_gen_4818_relaxed__1,7.333333333333333,3.0912061651652345
CrystalLLM-with-sg,formula_Tb12CuSb5_gen_6053_relaxed__1_relaxed.cif,-0.00010088831,-0.0467543572649056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb12CuSb5_gen_6053_relaxed__1_relaxed.cif,-0.7778355,Tb12CuSb5_gen_6053_relaxed__1,5.9375,2.7492896809903464
CrystalLLM-with-sg,formula_TlCu2S3_gen_2964_relaxed__1_relaxed.cif,1.0001708,-2.268144095581974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCu2S3_gen_2964_relaxed__1_relaxed.cif,-0.44790694,TlCu2S3_gen_2964_relaxed__1,3.1666666666666665,1.343709624716425
CrystalLLM-with-sg,formula_Tl5BiPd_gen_9630_relaxed__1_relaxed.cif,-0.0009836592,-5.4823360538118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5BiPd_gen_9630_relaxed__1_relaxed.cif,-0.01809062,Tl5BiPd_gen_9630_relaxed__1,4.285714285714286,3.4106675389466634
CrystalLLM-with-sg,formula_Tb7NdHo3_gen_6899_relaxed__1_relaxed.cif,-0.0006805137,-1.935727747006384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb7NdHo3_gen_6899_relaxed__1_relaxed.cif,-0.010735512,Tb7NdHo3_gen_6899_relaxed__1,10.0,0.8660254037844386
CrystalLLM-with-sg,formula_Tb4GaPS2_gen_261_relaxed__1_relaxed.cif,-0.0008485876,-2.319862744990407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4GaPS2_gen_261_relaxed__1_relaxed.cif,-1.2679237,Tb4GaPS2_gen_261_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb3Er5Pt4_gen_10680_relaxed__1_relaxed.cif,-0.00061955303,-1.589161882066565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Er5Pt4_gen_10680_relaxed__1_relaxed.cif,-0.9855143,Tb3Er5Pt4_gen_10680_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Tb2Cr2C3_gen_1687_relaxed__1_relaxed.cif,0.0006403588,-4.5379403475462405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Cr2C3_gen_1687_relaxed__1_relaxed.cif,-0.16245784,Tb2Cr2C3_gen_1687_relaxed__1,2.8,2.638181191654584
CrystalLLM-with-sg,formula_Tb9Sm5Er2_gen_11268_relaxed__1_relaxed.cif,-0.00090203434,-1.2757713536727562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb9Sm5Er2_gen_11268_relaxed__1_relaxed.cif,0.0732699,Tb9Sm5Er2_gen_11268_relaxed__1,7.909090909090909,2.7453943400984544
CrystalLLM-with-sg,formula_TiAs2_gen_6230_relaxed__1_relaxed.cif,-0.0027728416,-1.3369017277260346e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiAs2_gen_6230_relaxed__1_relaxed.cif,-0.56815416,TiAs2_gen_6230_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Tb(HoCd)2_gen_6483_relaxed__1_relaxed.cif,-0.0016732365,-0.3253260674697797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(HoCd)2_gen_6483_relaxed__1_relaxed.cif,-0.24756275,Tb(HoCd)2_gen_6483_relaxed__1,8.0,3.03315017762062
CrystalLLM-with-sg,formula_Tl13Hg6_gen_9967_relaxed__1_relaxed.cif,0.0006211996,-0.1153056618719403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl13Hg6_gen_9967_relaxed__1_relaxed.cif,0.01402843,Tl13Hg6_gen_9967_relaxed__1,8.461538461538462,0.8426500884694864
CrystalLLM-with-sg,formula_Tb2Al2Pd_gen_3084_relaxed__1_relaxed.cif,0.00041383132,-0.7774434534696073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Al2Pd_gen_3084_relaxed__1_relaxed.cif,-0.67293584,Tb2Al2Pd_gen_3084_relaxed__1,4.8,1.8330302779823362
CrystalLLM-with-sg,formula_TbSm2Al_gen_6455_relaxed__1_relaxed.cif,0.00013445318,-3.6021614624105687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSm2Al_gen_6455_relaxed__1_relaxed.cif,-0.4224659,TbSm2Al_gen_6455_relaxed__1,4.6,1.624807680927192
CrystalLLM-with-sg,formula_TbLuCuNi_gen_1417_relaxed__1_relaxed.cif,0.001101803,-2.490356922489537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbLuCuNi_gen_1417_relaxed__1_relaxed.cif,0.60474694,TbLuCuNi_gen_1417_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb4RuPb_gen_501_relaxed__1_relaxed.cif,-0.0004109107,-6.68241736562289e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4RuPb_gen_501_relaxed__1_relaxed.cif,-0.38238257,Tb4RuPb_gen_501_relaxed__1,3.6363636363636362,2.384523099746182
CrystalLLM-with-sg,formula_TaTi2Fe_gen_6913_relaxed__1_relaxed.cif,-0.00026193634,-5.339332477029428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTi2Fe_gen_6913_relaxed__1_relaxed.cif,-0.22123055,TaTi2Fe_gen_6913_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Tl2Cd6In_gen_8018_relaxed__1_relaxed.cif,-0.0022634491,-0.2022014588996729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Cd6In_gen_8018_relaxed__1_relaxed.cif,0.0183402,Tl2Cd6In_gen_8018_relaxed__1,7.625,0.6959705453537527
CrystalLLM-with-sg,formula_TiNb2Os_gen_10406_relaxed__1_relaxed.cif,0.00060749054,-0.0576704114471336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNb2Os_gen_10406_relaxed__1_relaxed.cif,-0.31054914,TiNb2Os_gen_10406_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb5Al7Pd8_gen_5672_relaxed__1_relaxed.cif,-0.0003664568,-0.3574548363598317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Al7Pd8_gen_5672_relaxed__1_relaxed.cif,-0.7998744,Tb5Al7Pd8_gen_5672_relaxed__1,4.666666666666667,1.8856180831641267
CrystalLLM-with-sg,formula_Tl2Ge(SbS2)3_gen_1211_relaxed__1_relaxed.cif,0.9988812,-0.8108854051400981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Ge(SbS2)3_gen_1211_relaxed__1_relaxed.cif,-0.5654924,Tl2Ge(SbS2)3_gen_1211_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Tb8Zn2Ru_gen_7215_relaxed__1_relaxed.cif,-0.00017749518,-0.8459688027007619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8Zn2Ru_gen_7215_relaxed__1_relaxed.cif,-0.3148687,Tb8Zn2Ru_gen_7215_relaxed__1,4.0,1.5634719199411433
CrystalLLM-with-sg,formula_TbTmO3_gen_8639_relaxed__1_relaxed.cif,0.9992081,-0.5836478177031983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmO3_gen_8639_relaxed__1_relaxed.cif,-3.9906666,TbTmO3_gen_8639_relaxed__1,4.1,1.3
CrystalLLM-with-sg,formula_Tl2PPd8_gen_8581_relaxed__1_relaxed.cif,0.00089892745,-4.691634119308802e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2PPd8_gen_8581_relaxed__1_relaxed.cif,-0.32298928,Tl2PPd8_gen_8581_relaxed__1,3.111111111111111,0.9938079899999066
CrystalLLM-with-sg,formula_Tb3AlTl3S8_gen_2890_relaxed__1_relaxed.cif,1.0021108,-0.0850682111120395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3AlTl3S8_gen_2890_relaxed__1_relaxed.cif,-1.4608182,Tb3AlTl3S8_gen_2890_relaxed__1,2.625,1.3169567191065923
CrystalLLM-with-sg,formula_Tb2ZnPt_gen_9767_relaxed__1_relaxed.cif,-0.0014724359,-0.8557506157145984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2ZnPt_gen_9767_relaxed__1_relaxed.cif,-0.8314687,Tb2ZnPt_gen_9767_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Ti2V2Mo3_gen_11496_relaxed__1_relaxed.cif,-0.0005664602,-1.5824824999756765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2V2Mo3_gen_11496_relaxed__1_relaxed.cif,-0.19378787,Ti2V2Mo3_gen_11496_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TiNiSn_gen_4171_relaxed__1_relaxed.cif,0.00067868084,-0.4129862424069437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNiSn_gen_4171_relaxed__1_relaxed.cif,-0.37312514,TiNiSn_gen_4171_relaxed__1,5.666666666666667,1.4907119849998598
CrystalLLM-with-sg,formula_TbHo2AlC_gen_6597_relaxed__1_relaxed.cif,0.00019755214,-5.02592289516334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo2AlC_gen_6597_relaxed__1_relaxed.cif,-0.33542973,TbHo2AlC_gen_6597_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_TaNb2SnH_gen_10211_relaxed__1_relaxed.cif,0.0011195838,-28.44161519200681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNb2SnH_gen_10211_relaxed__1_relaxed.cif,0.45154378,TaNb2SnH_gen_10211_relaxed__1,8.0,2.6186146828319083
CrystalLLM-with-sg,formula_Tb3ScAg_gen_4704_relaxed__1_relaxed.cif,0.00023871288,-0.0373258106369204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3ScAg_gen_4704_relaxed__1_relaxed.cif,-0.21716183,Tb3ScAg_gen_4704_relaxed__1,5.818181818181818,1.4024771473219555
CrystalLLM-with-sg,formula_Tl7AgCl12_gen_4958_relaxed__1_relaxed.cif,1.001034,-0.1515652062202645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl7AgCl12_gen_4958_relaxed__1_relaxed.cif,-1.1674222,Tl7AgCl12_gen_4958_relaxed__1,2.3,1.6155494421403511
CrystalLLM-with-sg,formula_TbEr2ZrAs4_gen_10233_relaxed__1_relaxed.cif,-0.001425378,-6.85590144288162e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEr2ZrAs4_gen_10233_relaxed__1_relaxed.cif,-1.3001331,TbEr2ZrAs4_gen_10233_relaxed__1,5.25,1.299038105676658
CrystalLLM-with-sg,formula_Tb6Tm4Zn_gen_7412_relaxed__1_relaxed.cif,-0.0007680394,-0.4864840377633919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Tm4Zn_gen_7412_relaxed__1_relaxed.cif,-0.3192016,Tb6Tm4Zn_gen_7412_relaxed__1,4.363636363636363,1.2984415324623366
CrystalLLM-with-sg,formula_Tb8InSb4Te3_gen_5199_relaxed__1_relaxed.cif,-0.0008296743,-1.6769183151975935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8InSb4Te3_gen_5199_relaxed__1_relaxed.cif,-1.0578932,Tb8InSb4Te3_gen_5199_relaxed__1,4.222222222222222,2.096440251568134
CrystalLLM-with-sg,formula_TbNdCdRu_gen_9761_relaxed__1_relaxed.cif,-0.00020270422,-1.215306447249332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdCdRu_gen_9761_relaxed__1_relaxed.cif,-0.22936922,TbNdCdRu_gen_9761_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_Tb2SmYErTm_gen_7839_relaxed__1_relaxed.cif,-0.0009144135,-0.0478333773404177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SmYErTm_gen_7839_relaxed__1_relaxed.cif,-0.068550214,Tb2SmYErTm_gen_7839_relaxed__1,9.75,2.436698586202241
CrystalLLM-with-sg,formula_TbDyY2N4_gen_4744_relaxed__1_relaxed.cif,1.00159,-2.5816363549766126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyY2N4_gen_4744_relaxed__1_relaxed.cif,-1.6229149,TbDyY2N4_gen_4744_relaxed__1,4.75,0.82915619758885
CrystalLLM-with-sg,formula_Ti5NiIr2_gen_7071_relaxed__1_relaxed.cif,-0.0012210682,-3.0236073350955017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti5NiIr2_gen_7071_relaxed__1_relaxed.cif,-0.42420292,Ti5NiIr2_gen_7071_relaxed__1,6.222222222222222,1.8121673811444545
CrystalLLM-with-sg,formula_Tb(Nd2In)2_gen_5188_relaxed__1_relaxed.cif,0.0010914616,-0.0151796963811045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(Nd2In)2_gen_5188_relaxed__1_relaxed.cif,-0.4550764,Tb(Nd2In)2_gen_5188_relaxed__1,5.538461538461538,1.8652854850741754
CrystalLLM-with-sg,formula_Tb2SiRh_gen_441_relaxed__1_relaxed.cif,-0.00013777986,-1.0091879608238757e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SiRh_gen_441_relaxed__1_relaxed.cif,-0.83622575,Tb2SiRh_gen_441_relaxed__1,2.5,1.118033988749895
CrystalLLM-with-sg,formula_Tl2CdPb_gen_3151_relaxed__1_relaxed.cif,-0.0015698858,-0.6627445740198801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2CdPb_gen_3151_relaxed__1_relaxed.cif,-0.018938437,Tl2CdPb_gen_3151_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_TbMnNiAs2_gen_9181_relaxed__1_relaxed.cif,-0.0013885908,-2.983176993480341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMnNiAs2_gen_9181_relaxed__1_relaxed.cif,-0.040140018,TbMnNiAs2_gen_9181_relaxed__1,3.6,0.48989794855663565
CrystalLLM-with-sg,formula_Ti2CrGa_gen_7580_relaxed__1_relaxed.cif,-0.0010326505,-1.221405982189587e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2CrGa_gen_7580_relaxed__1_relaxed.cif,-0.355209,Ti2CrGa_gen_7580_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_TbYAsS_gen_7103_relaxed__1_relaxed.cif,-0.001904618,-1.475514033111164e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbYAsS_gen_7103_relaxed__1_relaxed.cif,-1.9532082,TbYAsS_gen_7103_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbScAu4_gen_9670_relaxed__1_relaxed.cif,0.00018034875,-1.0687236573390615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbScAu4_gen_9670_relaxed__1_relaxed.cif,-0.6598469,TbScAu4_gen_9670_relaxed__1,7.25,1.299038105676658
CrystalLLM-with-sg,formula_Tb2CuHg_gen_4044_relaxed__1_relaxed.cif,-0.0016125888,-5.054789240272748e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CuHg_gen_4044_relaxed__1_relaxed.cif,-0.34743565,Tb2CuHg_gen_4044_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb3Er2Tm3_gen_6450_relaxed__1_relaxed.cif,-0.00045660883,-1.3741094583769669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Er2Tm3_gen_6450_relaxed__1_relaxed.cif,0.014384955,Tb3Er2Tm3_gen_6450_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TiGa2Au_gen_4089_relaxed__1_relaxed.cif,0.00049797073,-0.5204116225418205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiGa2Au_gen_4089_relaxed__1_relaxed.cif,-0.3806805,TiGa2Au_gen_4089_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbPd2Au_gen_7422_relaxed__1_relaxed.cif,-0.0009435341,6.489330432712967e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPd2Au_gen_7422_relaxed__1_relaxed.cif,-0.8846353,TbPd2Au_gen_7422_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl10In7Sn_gen_592_relaxed__1_relaxed.cif,0.0009076297,-0.0030817399572884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl10In7Sn_gen_592_relaxed__1_relaxed.cif,0.0073743165,Tl10In7Sn_gen_592_relaxed__1,7.642857142857143,2.1582778471054467
CrystalLLM-with-sg,formula_TiNbAlMo_gen_5579_relaxed__1_relaxed.cif,0.0021334887,-4.166796159774461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNbAlMo_gen_5579_relaxed__1_relaxed.cif,0.37858984,TiNbAlMo_gen_5579_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb2Y2TmGa5_gen_7236_relaxed__1_relaxed.cif,-0.0013418719,-1.2934257992733742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Y2TmGa5_gen_7236_relaxed__1_relaxed.cif,0.027487785,Tb2Y2TmGa5_gen_7236_relaxed__1,7.833333333333333,2.4776781245530843
CrystalLLM-with-sg,formula_Ti5Nb3Mo2_gen_7242_relaxed__1_relaxed.cif,0.0014389455,-2.673651733257748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti5Nb3Mo2_gen_7242_relaxed__1_relaxed.cif,-0.027841851,Ti5Nb3Mo2_gen_7242_relaxed__1,6.857142857142857,2.0995626366712954
CrystalLLM-with-sg,formula_TlBiPb_gen_7363_relaxed__1_relaxed.cif,-0.00079572946,-0.6827953495402995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlBiPb_gen_7363_relaxed__1_relaxed.cif,-0.008916825,TlBiPb_gen_7363_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Tl2GaSnI5_gen_3105_relaxed__1_relaxed.cif,1.0014004,-0.5996591085322539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2GaSnI5_gen_3105_relaxed__1_relaxed.cif,-0.6568446,Tl2GaSnI5_gen_3105_relaxed__1,2.4,1.7435595774162695
CrystalLLM-with-sg,formula_Tb12Fe2Co3Bi_gen_11001_relaxed__1_relaxed.cif,-0.0017691515,-3.663047285475072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb12Fe2Co3Bi_gen_11001_relaxed__1_relaxed.cif,-0.44597834,Tb12Fe2Co3Bi_gen_11001_relaxed__1,3.6363636363636362,3.1122259579315794
CrystalLLM-with-sg,formula_Tb2MgCd_gen_8378_relaxed__1_relaxed.cif,-0.00090499595,-7.293602229791697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2MgCd_gen_8378_relaxed__1_relaxed.cif,-0.21867451,Tb2MgCd_gen_8378_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tl7MoO7_gen_955_relaxed__1_relaxed.cif,0.9992337,-0.4763545726511055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl7MoO7_gen_955_relaxed__1_relaxed.cif,-1.1344873,Tl7MoO7_gen_955_relaxed__1,1.4615384615384615,0.8426500884694864
CrystalLLM-with-sg,formula_Tb(SmRh)2_gen_3171_relaxed__1_relaxed.cif,-0.0009913146,-1.9892085917466105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(SmRh)2_gen_3171_relaxed__1_relaxed.cif,-0.6414268,Tb(SmRh)2_gen_3171_relaxed__1,3.6,1.2
CrystalLLM-with-sg,formula_TbLu2Be_gen_5767_relaxed__1_relaxed.cif,-0.0014059022,-11.327022226544878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbLu2Be_gen_5767_relaxed__1_relaxed.cif,0.12376192,TbLu2Be_gen_5767_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_TbTmGePt_gen_814_relaxed__1_relaxed.cif,-0.0002446808,-1.6771432466025675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmGePt_gen_814_relaxed__1_relaxed.cif,-1.0636386,TbTmGePt_gen_814_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_Ta_gen_39_relaxed__1_relaxed.cif,0.0006921813,3.8182659514124414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ta_gen_39_relaxed__1_relaxed.cif,-0.04577546,Ta_gen_39_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TaTi3N_gen_10202_relaxed__1_relaxed.cif,-0.0013679378,-1.4280046763553806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTi3N_gen_10202_relaxed__1_relaxed.cif,-0.87461615,TaTi3N_gen_10202_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_TbGd2Mg_gen_10152_relaxed__1_relaxed.cif,-0.000633955,-3.450719396698765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbGd2Mg_gen_10152_relaxed__1_relaxed.cif,0.0013458431,TbGd2Mg_gen_10152_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_TaTiMo2_gen_3982_relaxed__1_relaxed.cif,0.0007303208,-4.141897828880925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTiMo2_gen_3982_relaxed__1_relaxed.cif,1.4283544,TaTiMo2_gen_3982_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Tb8(HgPb)3_gen_9777_relaxed__1_relaxed.cif,-0.00037767738,-0.0152415283347392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8(HgPb)3_gen_9777_relaxed__1_relaxed.cif,-0.4897713,Tb8(HgPb)3_gen_9777_relaxed__1,5.8,0.39999999999999997
CrystalLLM-with-sg,formula_Tl2SeCl6_gen_10988_relaxed__1_relaxed.cif,1.000302,-0.4922422849923096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2SeCl6_gen_10988_relaxed__1_relaxed.cif,-0.9027035,Tl2SeCl6_gen_10988_relaxed__1,1.6666666666666667,1.0540925533894596
CrystalLLM-with-sg,formula_Te4Pd3_gen_9286_relaxed__1_relaxed.cif,-0.00022887439,-0.4729300788632481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te4Pd3_gen_9286_relaxed__1_relaxed.cif,-0.5377673,Te4Pd3_gen_9286_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_TlGaTe2_gen_5965_relaxed__1_relaxed.cif,0.26891983,-0.0329340531844369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlGaTe2_gen_5965_relaxed__1_relaxed.cif,-0.30369693,TlGaTe2_gen_5965_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Tb2BrCl11_gen_10241_relaxed__1_relaxed.cif,0.99930453,-0.604776479060699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2BrCl11_gen_10241_relaxed__1_relaxed.cif,-1.8093445,Tb2BrCl11_gen_10241_relaxed__1,2.4285714285714284,2.0253495541082605
CrystalLLM-with-sg,formula_TlAg2PtCl8_gen_6068_relaxed__1_relaxed.cif,1.0003561,-0.1233335305387288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAg2PtCl8_gen_6068_relaxed__1_relaxed.cif,-0.77646565,TlAg2PtCl8_gen_6068_relaxed__1,2.4,0.66332495807108
CrystalLLM-with-sg,formula_Tl2Sn2(HgAu)3_gen_10267_relaxed__1_relaxed.cif,0.0009060241,-0.2590290102505501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Sn2(HgAu)3_gen_10267_relaxed__1_relaxed.cif,-0.072287805,Tl2Sn2(HgAu)3_gen_10267_relaxed__1,3.888888888888889,2.0245407953653998
CrystalLLM-with-sg,formula_Tb6As2SeS3_gen_7945_relaxed__1_relaxed.cif,0.9986824,-2.1655652052536785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6As2SeS3_gen_7945_relaxed__1_relaxed.cif,-1.9483916,Tb6As2SeS3_gen_7945_relaxed__1,3.5,1.224744871391589
CrystalLLM-with-sg,formula_Tl4Pd_gen_11415_relaxed__1_relaxed.cif,-0.0016135983,-0.2801795138955101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4Pd_gen_11415_relaxed__1_relaxed.cif,-0.18157521,Tl4Pd_gen_11415_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tl3Cd(SbSe3)2_gen_3494_relaxed__1_relaxed.cif,0.98802435,-3.813840506598357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Cd(SbSe3)2_gen_3494_relaxed__1_relaxed.cif,-0.5855352,Tl3Cd(SbSe3)2_gen_3494_relaxed__1,3.6,0.8
CrystalLLM-with-sg,formula_Tb3Dy4Tm5_gen_913_relaxed__1_relaxed.cif,-0.0011004098,-0.2371024691301347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Dy4Tm5_gen_913_relaxed__1_relaxed.cif,0.018281028,Tb3Dy4Tm5_gen_913_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TiTlO2_gen_9349_relaxed__1_relaxed.cif,0.008266833,-11.024568354172196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiTlO2_gen_9349_relaxed__1_relaxed.cif,-0.8668144,TiTlO2_gen_9349_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tl2BiIrO6_gen_10802_relaxed__1_relaxed.cif,-0.0029527694,-2.323049750408095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2BiIrO6_gen_10802_relaxed__1_relaxed.cif,-1.124994,Tl2BiIrO6_gen_10802_relaxed__1,2.1,1.044030650891055
CrystalLLM-with-sg,formula_Ti4Zn5Mo_gen_10011_relaxed__1_relaxed.cif,0.0004547052,-1.4224184854559494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti4Zn5Mo_gen_10011_relaxed__1_relaxed.cif,-0.08634783,Ti4Zn5Mo_gen_10011_relaxed__1,8.2,3.789459064299283
CrystalLLM-with-sg,formula_TbScIrRh_gen_6167_relaxed__1_relaxed.cif,-0.000199195,-3.838650585254016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbScIrRh_gen_6167_relaxed__1_relaxed.cif,1.4383129,TbScIrRh_gen_6167_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tl3Ga3CuHgS8_gen_9450_relaxed__1_relaxed.cif,0.9992882,-0.4477243481734517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Ga3CuHgS8_gen_9450_relaxed__1_relaxed.cif,-0.7155796,Tl3Ga3CuHgS8_gen_9450_relaxed__1,2.7333333333333334,0.9285592184789414
CrystalLLM-with-sg,formula_Tl2CdOsO8_gen_11977_relaxed__1_relaxed.cif,-0.00082889944,-0.2727450650095362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2CdOsO8_gen_11977_relaxed__1_relaxed.cif,-1.3011408,Tl2CdOsO8_gen_11977_relaxed__1,2.75,1.920286436967152
CrystalLLM-with-sg,formula_Tl3Pb5Se8_gen_4908_relaxed__1_relaxed.cif,0.9981806,-4.372469425993516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Pb5Se8_gen_4908_relaxed__1_relaxed.cif,-0.39942032,Tl3Pb5Se8_gen_4908_relaxed__1,2.8,0.9092121131323904
CrystalLLM-with-sg,formula_Ti2InH2_gen_7590_relaxed__1_relaxed.cif,-0.0027492866,-19.870000575421265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2InH2_gen_7590_relaxed__1_relaxed.cif,0.41328254,Ti2InH2_gen_7590_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb4HgF13_gen_8123_relaxed__1_relaxed.cif,0.003228426,-0.2876868394129628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4HgF13_gen_8123_relaxed__1_relaxed.cif,-3.8154633,Tb4HgF13_gen_8123_relaxed__1,2.8125,1.3792547806696194
CrystalLLM-with-sg,formula_TaNb_gen_255_relaxed__1_relaxed.cif,0.0018053018,-2.616090898692183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNb_gen_255_relaxed__1_relaxed.cif,1.6382957,TaNb_gen_255_relaxed__1,3.3333333333333335,1.49071198499986
CrystalLLM-with-sg,formula_TbCdAg_gen_8502_relaxed__1_relaxed.cif,-0.0013274774,-0.6296835167731991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCdAg_gen_8502_relaxed__1_relaxed.cif,-0.31920278,TbCdAg_gen_8502_relaxed__1,7.7,1.004987562112089
CrystalLLM-with-sg,formula_Tl2HgSb2Pb3_gen_10265_relaxed__1_relaxed.cif,1.5668571e-05,-1.2746523352302075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2HgSb2Pb3_gen_10265_relaxed__1_relaxed.cif,-0.007965401,Tl2HgSb2Pb3_gen_10265_relaxed__1,3.4285714285714284,2.2587697572631282
CrystalLLM-with-sg,formula_Tb6Sm3Ho7_gen_4760_relaxed__1_relaxed.cif,-0.0007354617,-2.023593626660974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Sm3Ho7_gen_4760_relaxed__1_relaxed.cif,0.21201822,Tb6Sm3Ho7_gen_4760_relaxed__1,5.636363636363637,2.307014098263549
CrystalLLM-with-sg,formula_TbDyPb2_gen_6813_relaxed__1_relaxed.cif,-0.00095453113,-4.134640563374253e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyPb2_gen_6813_relaxed__1_relaxed.cif,-0.49902236,TbDyPb2_gen_6813_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb5Ce2Er4Tm_gen_8633_relaxed__1_relaxed.cif,-0.00045191124,3.721850047397514e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Ce2Er4Tm_gen_8633_relaxed__1_relaxed.cif,0.031954855,Tb5Ce2Er4Tm_gen_8633_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2YRh_gen_9519_relaxed__1_relaxed.cif,-0.00052632764,-8.160135617815518e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2YRh_gen_9519_relaxed__1_relaxed.cif,-0.50817525,Tb2YRh_gen_9519_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_Tb(HoC2)5_gen_1782_relaxed__1_relaxed.cif,0.0012031421,-0.207164746536475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(HoC2)5_gen_1782_relaxed__1_relaxed.cif,-0.29191852,Tb(HoC2)5_gen_1782_relaxed__1,2.4444444444444446,1.3833221775543036
CrystalLLM-with-sg,formula_TbPrScS_gen_2168_relaxed__1_relaxed.cif,-0.0011884421,-17.87952226650925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPrScS_gen_2168_relaxed__1_relaxed.cif,-2.1960993,TbPrScS_gen_2168_relaxed__1,1.5,0.8660254037844386
CrystalLLM-with-sg,formula_Tl2AgHg_gen_3857_relaxed__1_relaxed.cif,0.0007389039,-0.844119797037824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2AgHg_gen_3857_relaxed__1_relaxed.cif,0.053959683,Tl2AgHg_gen_3857_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbErSb_gen_5815_relaxed__1_relaxed.cif,-0.002007246,-8.458238255084055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbErSb_gen_5815_relaxed__1_relaxed.cif,-0.8899504,TbErSb_gen_5815_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Tl6In_gen_8294_relaxed__1_relaxed.cif,-0.00034339726,-1.1877526127613278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl6In_gen_8294_relaxed__1_relaxed.cif,0.033792555,Tl6In_gen_8294_relaxed__1,3.6666666666666665,2.4267032964268394
CrystalLLM-with-sg,formula_TbYCdHg_gen_4722_relaxed__1_relaxed.cif,-0.0029750243,-2.1018908969990537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbYCdHg_gen_4722_relaxed__1_relaxed.cif,1.0870252,TbYCdHg_gen_4722_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb2Nd3DySe6_gen_8023_relaxed__1_relaxed.cif,-0.000930842,-0.8156143962539203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Nd3DySe6_gen_8023_relaxed__1_relaxed.cif,-2.04626,Tb2Nd3DySe6_gen_8023_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb6Ni2Hg_gen_11913_relaxed__1_relaxed.cif,-0.0023012683,-1.106956003764262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Ni2Hg_gen_11913_relaxed__1_relaxed.cif,-0.26698345,Tb6Ni2Hg_gen_11913_relaxed__1,2.909090909090909,1.7814470856604934
CrystalLLM-with-sg,formula_TbNdYMg_gen_668_relaxed__1_relaxed.cif,-0.00014689565,-0.0264943012831411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdYMg_gen_668_relaxed__1_relaxed.cif,-0.023688272,TbNdYMg_gen_668_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb3Zn7Ru4_gen_8220_relaxed__1_relaxed.cif,0.000704702,-2.1666080470096523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Zn7Ru4_gen_8220_relaxed__1_relaxed.cif,-0.19546267,Tb3Zn7Ru4_gen_8220_relaxed__1,5.666666666666667,2.4267032964268394
CrystalLLM-with-sg,formula_Ti5P_gen_10602_relaxed__1_relaxed.cif,-0.00062994286,-8.522667810477458e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti5P_gen_10602_relaxed__1_relaxed.cif,-0.6473442,Ti5P_gen_10602_relaxed__1,5.0,4.123105625617661
CrystalLLM-with-sg,formula_Tb2In3Hg_gen_8551_relaxed__1_relaxed.cif,-0.00064760447,-3.639556366761507e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2In3Hg_gen_8551_relaxed__1_relaxed.cif,-0.4566285,Tb2In3Hg_gen_8551_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_TlAg3(BiSe2)4_gen_10571_relaxed__1_relaxed.cif,0.9972137,-0.6463185505521185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAg3(BiSe2)4_gen_10571_relaxed__1_relaxed.cif,-0.24042554,TlAg3(BiSe2)4_gen_10571_relaxed__1,3.466666666666667,1.1469767022723503
CrystalLLM-with-sg,formula_Tb4Tl7_gen_3975_relaxed__1_relaxed.cif,0.0003817752,-0.2710594835279974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Tl7_gen_3975_relaxed__1_relaxed.cif,-0.32299614,Tb4Tl7_gen_3975_relaxed__1,5.8,1.2489995996796797
CrystalLLM-with-sg,formula_Tl2NiHgF6_gen_11676_relaxed__1_relaxed.cif,-0.00031716377,-3.3419426393135745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2NiHgF6_gen_11676_relaxed__1_relaxed.cif,-1.311108,Tl2NiHgF6_gen_11676_relaxed__1,4.153846153846154,0.532938710021193
CrystalLLM-with-sg,formula_TlCd_gen_3245_relaxed__1_relaxed.cif,-0.0034209937,-0.5304556266736845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd_gen_3245_relaxed__1_relaxed.cif,0.009909108,TlCd_gen_3245_relaxed__1,5.75,3.2691742076555053
CrystalLLM-with-sg,formula_Tb2Sm6Dy3Y_gen_206_relaxed__1_relaxed.cif,-0.0007755533,-1.5905619521280598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Sm6Dy3Y_gen_206_relaxed__1_relaxed.cif,0.5682132,Tb2Sm6Dy3Y_gen_206_relaxed__1,4.0,1.6733200530681511
CrystalLLM-with-sg,formula_TlCdSbAu_gen_5605_relaxed__1_relaxed.cif,-0.00091630965,-1.162257668904309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCdSbAu_gen_5605_relaxed__1_relaxed.cif,0.09796032,TlCdSbAu_gen_5605_relaxed__1,5.5,2.598076211353316
CrystalLLM-with-sg,formula_TiCdIrPd_gen_3253_relaxed__1_relaxed.cif,-0.00035975873,-1.9655991530275183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCdIrPd_gen_3253_relaxed__1_relaxed.cif,-0.4672091,TiCdIrPd_gen_3253_relaxed__1,4.0,3.3166247903554
CrystalLLM-with-sg,formula_Ti2H7Ru_gen_1383_relaxed__1_relaxed.cif,-0.0005414337,-1.3343718158784102e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2H7Ru_gen_1383_relaxed__1_relaxed.cif,-0.46594095,Ti2H7Ru_gen_1383_relaxed__1,3.0,2.160246899469287
CrystalLLM-with-sg,formula_TaMoIrPt_gen_4868_relaxed__1_relaxed.cif,6.464496e-05,-4.047087387291033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaMoIrPt_gen_4868_relaxed__1_relaxed.cif,0.4544082,TaMoIrPt_gen_4868_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Ti2AlB2_gen_1368_relaxed__1_relaxed.cif,-0.0007669702,-2.503333018038132e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2AlB2_gen_1368_relaxed__1_relaxed.cif,-0.69740033,Ti2AlB2_gen_1368_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Tb3GeRh_gen_861_relaxed__1_relaxed.cif,-0.00074958056,-0.1611685887695265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3GeRh_gen_861_relaxed__1_relaxed.cif,-0.7820858,Tb3GeRh_gen_861_relaxed__1,5.0,1.0954451150103321
CrystalLLM-with-sg,formula_TaNb3(VW)2_gen_344_relaxed__1_relaxed.cif,0.0014845058,-2.692576440901812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNb3(VW)2_gen_344_relaxed__1_relaxed.cif,-0.094877504,TaNb3(VW)2_gen_344_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_TbNd2Y2Er7_gen_7378_relaxed__1_relaxed.cif,0.00030878186,-5.948832148715312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd2Y2Er7_gen_7378_relaxed__1_relaxed.cif,-2.7782383,TbNd2Y2Er7_gen_7378_relaxed__1,2.5454545454545454,1.776801844153824
CrystalLLM-with-sg,formula_Tb2PrDyTl4_gen_1281_relaxed__1_relaxed.cif,-0.0010796897,-0.4966966060682758,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PrDyTl4_gen_1281_relaxed__1_relaxed.cif,0.11783269,Tb2PrDyTl4_gen_1281_relaxed__1,6.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_Tb3Ho3MgTe8_gen_4936_relaxed__1_relaxed.cif,1.0008535,-1.3304367832187446e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Ho3MgTe8_gen_4936_relaxed__1_relaxed.cif,-1.3318303,Tb3Ho3MgTe8_gen_4936_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ti(GaSe2)2_gen_8929_relaxed__1_relaxed.cif,0.99895716,-0.1285235212690501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti(GaSe2)2_gen_8929_relaxed__1_relaxed.cif,-0.80470276,Ti(GaSe2)2_gen_8929_relaxed__1,3.5,0.8660254037844386
CrystalLLM-with-sg,formula_Ti6In2Co_gen_1421_relaxed__1_relaxed.cif,-0.0008922368,-4.8583294026238043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti6In2Co_gen_1421_relaxed__1_relaxed.cif,-0.20650005,Ti6In2Co_gen_1421_relaxed__1,7.444444444444445,4.139541335599368
CrystalLLM-with-sg,formula_Tb2SmHg_gen_10630_relaxed__1_relaxed.cif,-0.0017176941,-7.222057413054371e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SmHg_gen_10630_relaxed__1_relaxed.cif,-0.27727422,Tb2SmHg_gen_10630_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_TbPd2Pt3_gen_6504_relaxed__1_relaxed.cif,-0.0007087216,-1.9551295829464528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPd2Pt3_gen_6504_relaxed__1_relaxed.cif,-0.5548705,TbPd2Pt3_gen_6504_relaxed__1,8.0,2.0
CrystalLLM-with-sg,formula_Tl2In4Sn_gen_5586_relaxed__1_relaxed.cif,0.00040826946,-0.6994775365740546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2In4Sn_gen_5586_relaxed__1_relaxed.cif,0.025789812,Tl2In4Sn_gen_5586_relaxed__1,8.666666666666666,1.1547005383792515
CrystalLLM-with-sg,formula_Ti2OsRh_gen_10373_relaxed__1_relaxed.cif,-0.0008117333,-1.5605712133607593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2OsRh_gen_10373_relaxed__1_relaxed.cif,-0.7798716,Ti2OsRh_gen_10373_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TiRu2RhC_gen_11215_relaxed__1_relaxed.cif,-0.0007093698,-2.1584617334949536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiRu2RhC_gen_11215_relaxed__1_relaxed.cif,-0.36148816,TiRu2RhC_gen_11215_relaxed__1,4.8,4.069397989875161
CrystalLLM-with-sg,formula_TlGeTe2_gen_5370_relaxed__1_relaxed.cif,-0.000101700425,-2.718655023226586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlGeTe2_gen_5370_relaxed__1_relaxed.cif,-0.26305062,TlGeTe2_gen_5370_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbNdY2_gen_7553_relaxed__1_relaxed.cif,-0.0004072152,-1.911608325298844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdY2_gen_7553_relaxed__1_relaxed.cif,0.032055765,TbNdY2_gen_7553_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2Tm2BiPbC_gen_6178_relaxed__1_relaxed.cif,-0.0017083064,-6.75156683968907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Tm2BiPbC_gen_6178_relaxed__1_relaxed.cif,0.34027016,Tb2Tm2BiPbC_gen_6178_relaxed__1,4.75,3.6996621467371855
CrystalLLM-with-sg,formula_TbHo2Ru_gen_5009_relaxed__1_relaxed.cif,-0.0011414066,-1.8939849610489967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo2Ru_gen_5009_relaxed__1_relaxed.cif,-0.30348134,TbHo2Ru_gen_5009_relaxed__1,4.8,1.9390719429665317
CrystalLLM-with-sg,formula_Tb4Pr4Sm_gen_4239_relaxed__1_relaxed.cif,-0.00051759183,-0.0675583320817325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Pr4Sm_gen_4239_relaxed__1_relaxed.cif,0.11044291,Tb4Pr4Sm_gen_4239_relaxed__1,6.625,3.5333235062756425
CrystalLLM-with-sg,formula_Tb2DyY_gen_2629_relaxed__1_relaxed.cif,-0.0014793985,-2.179644009446769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2DyY_gen_2629_relaxed__1_relaxed.cif,0.09083721,Tb2DyY_gen_2629_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbAl2Cu_gen_6323_relaxed__1_relaxed.cif,0.00074342266,-0.9920086912912316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbAl2Cu_gen_6323_relaxed__1_relaxed.cif,-0.46115243,TbAl2Cu_gen_6323_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb_gen_8338_relaxed__1_relaxed.cif,-0.0008341931,-0.2398886230728669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb_gen_8338_relaxed__1_relaxed.cif,0.022311062,Tb_gen_8338_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbPr6Mg_gen_2709_relaxed__1_relaxed.cif,-8.812547e-05,-3.9891613524914256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPr6Mg_gen_2709_relaxed__1_relaxed.cif,0.023862079,TbPr6Mg_gen_2709_relaxed__1,5.75,1.8540496217739157
CrystalLLM-with-sg,formula_TbDySe2_gen_4385_relaxed__1_relaxed.cif,-0.0009976439,-0.0264299415677773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDySe2_gen_4385_relaxed__1_relaxed.cif,-1.9737394,TbDySe2_gen_4385_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbY2In3_gen_10566_relaxed__1_relaxed.cif,0.0011592358,-0.0341264754845038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY2In3_gen_10566_relaxed__1_relaxed.cif,-0.43502846,TbY2In3_gen_10566_relaxed__1,9.0,1.8708286933869707
CrystalLLM-with-sg,formula_Tl(GeH)2_gen_8469_relaxed__1_relaxed.cif,-0.00047201663,-2.965888849016948e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(GeH)2_gen_8469_relaxed__1_relaxed.cif,0.11939189,Tl(GeH)2_gen_8469_relaxed__1,2.0,2.0
CrystalLLM-with-sg,formula_TiBe4Re_gen_4264_relaxed__1_relaxed.cif,-0.0013649017,-4.073284411661145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiBe4Re_gen_4264_relaxed__1_relaxed.cif,0.47348675,TiBe4Re_gen_4264_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Tb4Os_gen_1719_relaxed__1_relaxed.cif,-0.0015986823,-9.48040593916005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Os_gen_1719_relaxed__1_relaxed.cif,-0.17339814,Tb4Os_gen_1719_relaxed__1,1.6,1.2
CrystalLLM-with-sg,formula_Tl(InSn)3_gen_3201_relaxed__1_relaxed.cif,0.00034033507,-0.6939803769210479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(InSn)3_gen_3201_relaxed__1_relaxed.cif,0.03066428,Tl(InSn)3_gen_3201_relaxed__1,8.0,1.4142135623730951
CrystalLLM-with-sg,formula_TiH2I7_gen_10068_relaxed__1_relaxed.cif,0.99841,-0.0917402260374036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiH2I7_gen_10068_relaxed__1_relaxed.cif,-0.6231918,TiH2I7_gen_10068_relaxed__1,1.2,0.6000000000000001
CrystalLLM-with-sg,formula_Tb2HoAu2_gen_591_relaxed__1_relaxed.cif,-0.00055428967,-0.4361248775052227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2HoAu2_gen_591_relaxed__1_relaxed.cif,-0.722491,Tb2HoAu2_gen_591_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Tb2AlSi3Pt4_gen_9468_relaxed__1_relaxed.cif,0.0005095899,-4.007180885497513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2AlSi3Pt4_gen_9468_relaxed__1_relaxed.cif,-0.75004816,Tb2AlSi3Pt4_gen_9468_relaxed__1,3.3333333333333335,1.4907119849998598
CrystalLLM-with-sg,formula_Tb3GaGeAu7_gen_10338_relaxed__1_relaxed.cif,0.0010201931,-0.0346485898393354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3GaGeAu7_gen_10338_relaxed__1_relaxed.cif,-0.6109482,Tb3GaGeAu7_gen_10338_relaxed__1,5.214285714285714,3.0978926346002056
CrystalLLM-with-sg,formula_TbErTeS_gen_2149_relaxed__1_relaxed.cif,0.99886656,-2.350133093228965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbErTeS_gen_2149_relaxed__1_relaxed.cif,-1.1787151,TbErTeS_gen_2149_relaxed__1,1.7142857142857142,1.7496355305594127
CrystalLLM-with-sg,formula_TbNdCu2_gen_10127_relaxed__1_relaxed.cif,0.0022867993,-1.293777214269704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdCu2_gen_10127_relaxed__1_relaxed.cif,-0.1930605,TbNdCu2_gen_10127_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Tb2Pr3Dy6Tm_gen_403_relaxed__1_relaxed.cif,-0.0009527169,-0.3544181364710135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Pr3Dy6Tm_gen_403_relaxed__1_relaxed.cif,0.021282524,Tb2Pr3Dy6Tm_gen_403_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb4ScAg3S8_gen_908_relaxed__1_relaxed.cif,1.0009081,-3.9987940975667495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4ScAg3S8_gen_908_relaxed__1_relaxed.cif,-1.6490517,Tb4ScAg3S8_gen_908_relaxed__1,3.5555555555555554,1.0657403385139377
CrystalLLM-with-sg,formula_TbHo2In_gen_9274_relaxed__1_relaxed.cif,-0.00058859214,-6.471134443988912e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo2In_gen_9274_relaxed__1_relaxed.cif,-0.26022917,TbHo2In_gen_9274_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2CeY_gen_5483_relaxed__1_relaxed.cif,-0.00029323995,-2.0649369721117834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CeY_gen_5483_relaxed__1_relaxed.cif,0.14925128,Tb2CeY_gen_5483_relaxed__1,6.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_Tl2Ni2Br11_gen_2342_relaxed__1_relaxed.cif,0.99661875,-0.1781616824623511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Ni2Br11_gen_2342_relaxed__1_relaxed.cif,-0.7263967,Tl2Ni2Br11_gen_2342_relaxed__1,2.75,1.299038105676658
CrystalLLM-with-sg,formula_TbZn2S3_gen_6965_relaxed__1_relaxed.cif,1.001118,-3.5852925251839056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbZn2S3_gen_6965_relaxed__1_relaxed.cif,-1.6223898,TbZn2S3_gen_6965_relaxed__1,2.5,1.707825127659933
CrystalLLM-with-sg,formula_Ti2NbPt_gen_5479_relaxed__1_relaxed.cif,-0.00092330575,-1.294556269175227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2NbPt_gen_5479_relaxed__1_relaxed.cif,-0.5553912,Ti2NbPt_gen_5479_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tl2InAu_gen_3732_relaxed__1_relaxed.cif,0.00051185116,-0.8846000280789486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2InAu_gen_3732_relaxed__1_relaxed.cif,-0.047236994,Tl2InAu_gen_3732_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Tb7DyRu4_gen_11375_relaxed__1_relaxed.cif,-0.000757277,-2.6445975697762134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb7DyRu4_gen_11375_relaxed__1_relaxed.cif,-0.124288395,Tb7DyRu4_gen_11375_relaxed__1,5.428571428571429,2.718042512920064
CrystalLLM-with-sg,formula_Tb9Ge7_gen_9748_relaxed__1_relaxed.cif,-0.00014266372,-0.0409737083032187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb9Ge7_gen_9748_relaxed__1_relaxed.cif,-0.8045747,Tb9Ge7_gen_9748_relaxed__1,4.666666666666667,2.2110831935702664
CrystalLLM-with-sg,formula_TbTmTlCd_gen_718_relaxed__1_relaxed.cif,0.00027400255,-1.2163618189741867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmTlCd_gen_718_relaxed__1_relaxed.cif,0.36347625,TbTmTlCd_gen_718_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_TlCd3Hg5_gen_9032_relaxed__1_relaxed.cif,-0.0014642179,-0.1883557889988649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd3Hg5_gen_9032_relaxed__1_relaxed.cif,-0.049887493,TlCd3Hg5_gen_9032_relaxed__1,6.375,1.4086784586980805
CrystalLLM-with-sg,formula_Tl4In5_gen_2432_relaxed__1_relaxed.cif,-0.0007133633,-0.6917975662193856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4In5_gen_2432_relaxed__1_relaxed.cif,0.09141204,Tl4In5_gen_2432_relaxed__1,6.333333333333333,0.74535599249993
CrystalLLM-with-sg,formula_TbMoO4_gen_8840_relaxed__1_relaxed.cif,-0.00034714863,-1.2875223373965805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMoO4_gen_8840_relaxed__1_relaxed.cif,-1.9699401,TbMoO4_gen_8840_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_TiCu(TeO4)2_gen_10899_relaxed__1_relaxed.cif,1.0009706,-1.315275282677467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCu(TeO4)2_gen_10899_relaxed__1_relaxed.cif,-1.3243651,TiCu(TeO4)2_gen_10899_relaxed__1,1.75,0.5951190357119042
CrystalLLM-with-sg,formula_TbSc2Cu2Bi3S10_gen_8859_relaxed__1_relaxed.cif,1.0000831,-6.32365376071923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSc2Cu2Bi3S10_gen_8859_relaxed__1_relaxed.cif,-1.2030869,TbSc2Cu2Bi3S10_gen_8859_relaxed__1,2.6363636363636362,1.1499191491521379
CrystalLLM-with-sg,formula_Tb2(Al3Ag)3_gen_737_relaxed__1_relaxed.cif,0.00044299662,-0.8116678785319772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2(Al3Ag)3_gen_737_relaxed__1_relaxed.cif,-0.3389396,Tb2(Al3Ag)3_gen_737_relaxed__1,7.076923076923077,2.7862723501961284
CrystalLLM-with-sg,formula_TlAgCl2_gen_5367_relaxed__1_relaxed.cif,1.0008781,-0.382306735822518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAgCl2_gen_5367_relaxed__1_relaxed.cif,-0.6951064,TlAgCl2_gen_5367_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_Tb5PrYSc_gen_7524_relaxed__1_relaxed.cif,-0.00084952265,-3.634346164318999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5PrYSc_gen_7524_relaxed__1_relaxed.cif,0.89114356,Tb5PrYSc_gen_7524_relaxed__1,6.0,3.927922024247863
CrystalLLM-with-sg,formula_TbErAu_gen_9190_relaxed__1_relaxed.cif,-0.00055879354,-0.226569126292659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbErAu_gen_9190_relaxed__1_relaxed.cif,-0.866982,TbErAu_gen_9190_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tl2In3(HgPb)3_gen_6693_relaxed__1_relaxed.cif,-5.872175e-05,-0.0176150387654105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2In3(HgPb)3_gen_6693_relaxed__1_relaxed.cif,-0.01732026,Tl2In3(HgPb)3_gen_6693_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-with-sg,formula_TlCd3Sn_gen_11688_relaxed__1_relaxed.cif,0.00043088198,-1.5066834697513527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd3Sn_gen_11688_relaxed__1_relaxed.cif,0.027300969,TlCd3Sn_gen_11688_relaxed__1,3.6,1.3564659966250536
CrystalLLM-with-sg,formula_Tl2Te3Au2_gen_275_relaxed__1_relaxed.cif,-0.00044113398,-0.341121309370915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Te3Au2_gen_275_relaxed__1_relaxed.cif,-0.29183024,Tl2Te3Au2_gen_275_relaxed__1,3.25,1.3919410907075054
CrystalLLM-with-sg,formula_TbNdDyCd_gen_10523_relaxed__1_relaxed.cif,-0.00035691634,-1.866402007432244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdDyCd_gen_10523_relaxed__1_relaxed.cif,-0.106864884,TbNdDyCd_gen_10523_relaxed__1,8.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbZn4Co_gen_9992_relaxed__1_relaxed.cif,-0.0025986023,-1.1962994345199118e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbZn4Co_gen_9992_relaxed__1_relaxed.cif,-0.27973515,TbZn4Co_gen_9992_relaxed__1,4.833333333333333,2.4094720491334933
CrystalLLM-with-sg,formula_TbNd2DySe4_gen_2113_relaxed__1_relaxed.cif,0.00017105788,-1.1742016418889597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd2DySe4_gen_2113_relaxed__1_relaxed.cif,-2.1898956,TbNd2DySe4_gen_2113_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_TiFe2PdS4_gen_2845_relaxed__1_relaxed.cif,-0.0013804361,-0.3950427062189648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiFe2PdS4_gen_2845_relaxed__1_relaxed.cif,-1.0116706,TiFe2PdS4_gen_2845_relaxed__1,4.8,0.9797958971132713
CrystalLLM-with-sg,formula_TiZn3_gen_9204_relaxed__1_relaxed.cif,-0.000829909,-2.04551699494226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiZn3_gen_9204_relaxed__1_relaxed.cif,-0.18811773,TiZn3_gen_9204_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbY3Er2_gen_2170_relaxed__1_relaxed.cif,-0.001164142,-0.1617297777383844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY3Er2_gen_2170_relaxed__1_relaxed.cif,0.0186916,TbY3Er2_gen_2170_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbHo2Cd_gen_31_relaxed__1_relaxed.cif,-0.0012423284,-9.657420984667104e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo2Cd_gen_31_relaxed__1_relaxed.cif,-0.1462246,TbHo2Cd_gen_31_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Tl9(Hg2Pb)2_gen_3161_relaxed__1_relaxed.cif,0.0001450479,-0.0202681185974523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl9(Hg2Pb)2_gen_3161_relaxed__1_relaxed.cif,0.003311202,Tl9(Hg2Pb)2_gen_3161_relaxed__1,7.583333333333333,0.9537935951882998
CrystalLLM-with-sg,formula_TiBMoW2_gen_2690_relaxed__1_relaxed.cif,0.00013744459,-0.5965560366406744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiBMoW2_gen_2690_relaxed__1_relaxed.cif,-0.37984747,TiBMoW2_gen_2690_relaxed__1,3.8333333333333335,2.229848026709942
CrystalLLM-with-sg,formula_TbPrTm2_gen_10923_relaxed__1_relaxed.cif,-0.0003471747,-23.558225071080862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPrTm2_gen_10923_relaxed__1_relaxed.cif,-2.3677182,TbPrTm2_gen_10923_relaxed__1,1.2,0.4
CrystalLLM-with-sg,formula_TlHS_gen_5810_relaxed__1_relaxed.cif,0.00096036866,-5.262108937712477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlHS_gen_5810_relaxed__1_relaxed.cif,-0.069541186,TlHS_gen_5810_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Tb4Dy3Te8_gen_5969_relaxed__1_relaxed.cif,0.0012804642,-6.984584229598871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Dy3Te8_gen_5969_relaxed__1_relaxed.cif,-1.2728317,Tb4Dy3Te8_gen_5969_relaxed__1,4.444444444444445,1.640535895581489
CrystalLLM-with-sg,formula_TaMo_gen_9232_relaxed__1_relaxed.cif,0.00023501739,-7.144648181479359e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaMo_gen_9232_relaxed__1_relaxed.cif,-0.21513774,TaMo_gen_9232_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TaTi2Cr_gen_6316_relaxed__1_relaxed.cif,0.00020230189,-4.769147795072191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTi2Cr_gen_6316_relaxed__1_relaxed.cif,1.2292958,TaTi2Cr_gen_6316_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_TbDyH2_gen_464_relaxed__1_relaxed.cif,0.00026843324,-26.83943982238988,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyH2_gen_464_relaxed__1_relaxed.cif,-0.11065549,TbDyH2_gen_464_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Tl3Bi_gen_4641_relaxed__1_relaxed.cif,0.0012480766,-7.321021750022295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Bi_gen_4641_relaxed__1_relaxed.cif,0.023465708,Tl3Bi_gen_4641_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2CeLu_gen_3994_relaxed__1_relaxed.cif,-0.00071495026,-0.060348773629896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CeLu_gen_3994_relaxed__1_relaxed.cif,0.06649728,Tb2CeLu_gen_3994_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2Pd_gen_9124_relaxed__1_relaxed.cif,-0.00030755997,-6.776374100301378e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Pd_gen_9124_relaxed__1_relaxed.cif,-0.64024353,Tb2Pd_gen_9124_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Tb3Er3GeSb2_gen_8258_relaxed__1_relaxed.cif,0.00037799403,4.240281879138883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Er3GeSb2_gen_8258_relaxed__1_relaxed.cif,-0.850139,Tb3Er3GeSb2_gen_8258_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-with-sg,formula_TlCdHg_gen_2250_relaxed__1_relaxed.cif,-0.0026999116,-0.5069438995595973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCdHg_gen_2250_relaxed__1_relaxed.cif,-0.0041897297,TlCdHg_gen_2250_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_Ti(HgI3)2_gen_10758_relaxed__1_relaxed.cif,0.9998379,-0.2699454240826385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti(HgI3)2_gen_10758_relaxed__1_relaxed.cif,-0.68596303,Ti(HgI3)2_gen_10758_relaxed__1,2.888888888888889,1.3698697784375504
CrystalLLM-with-sg,formula_Tb8Dy7_gen_2481_relaxed__1_relaxed.cif,-0.0011410937,-0.0678393514064393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8Dy7_gen_2481_relaxed__1_relaxed.cif,0.10124996,Tb8Dy7_gen_2481_relaxed__1,6.2727272727272725,2.926086716260197
CrystalLLM-with-sg,formula_Tb3Cu2Au_gen_1384_relaxed__1_relaxed.cif,-0.0010201968,-2.998236676295484e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Cu2Au_gen_1384_relaxed__1_relaxed.cif,-0.43574694,Tb3Cu2Au_gen_1384_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ti2IrO6_gen_2322_relaxed__1_relaxed.cif,1.0008749,-0.1804232474640076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2IrO6_gen_2322_relaxed__1_relaxed.cif,-2.5220273,Ti2IrO6_gen_2322_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Tb2Dy_gen_3038_relaxed__1_relaxed.cif,-0.00064411387,-0.0745064629575068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Dy_gen_3038_relaxed__1_relaxed.cif,0.02591674,Tb2Dy_gen_3038_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl2CdInI6_gen_3691_relaxed__1_relaxed.cif,0.9970658,-0.5691416821591362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2CdInI6_gen_3691_relaxed__1_relaxed.cif,-0.5047444,Tl2CdInI6_gen_3691_relaxed__1,2.4444444444444446,1.5713484026367723
CrystalLLM-with-sg,formula_TbGa(AgS2)2_gen_2659_relaxed__1_relaxed.cif,1.0006529,-1.0460821521939816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbGa(AgS2)2_gen_2659_relaxed__1_relaxed.cif,-1.1321807,TbGa(AgS2)2_gen_2659_relaxed__1,2.6875,1.4456291882775472
CrystalLLM-with-sg,formula_TbBr4_gen_2378_relaxed__1_relaxed.cif,0.9978082,-0.3322919612326971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbBr4_gen_2378_relaxed__1_relaxed.cif,-2.002559,TbBr4_gen_2378_relaxed__1,2.2222222222222223,1.314684396244359
CrystalLLM-with-sg,formula_Tb2Cu2Pt5Au_gen_3310_relaxed__1_relaxed.cif,-0.00067797303,-0.0371944236189509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Cu2Pt5Au_gen_3310_relaxed__1_relaxed.cif,-0.585315,Tb2Cu2Pt5Au_gen_3310_relaxed__1,6.222222222222222,2.370081000855727
CrystalLLM-with-sg,formula_Tb5Cd3_gen_3009_relaxed__1_relaxed.cif,-0.0012355857,-2.2861790251694005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Cd3_gen_3009_relaxed__1_relaxed.cif,-0.030376688,Tb5Cd3_gen_3009_relaxed__1,8.8,1.8330302779823362
CrystalLLM-with-sg,formula_TbB2W2C_gen_3566_relaxed__1_relaxed.cif,0.0020838976,-12.929361512038772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbB2W2C_gen_3566_relaxed__1_relaxed.cif,0.86206067,TbB2W2C_gen_3566_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ti5Ni3_gen_8375_relaxed__1_relaxed.cif,-0.0013517067,-2.843394173646571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti5Ni3_gen_8375_relaxed__1_relaxed.cif,-0.21787068,Ti5Ni3_gen_8375_relaxed__1,6.0,3.5355339059327378
CrystalLLM-with-sg,formula_Tb2MgS4_gen_3706_relaxed__1_relaxed.cif,1.0014598,-2.705308850835601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2MgS4_gen_3706_relaxed__1_relaxed.cif,-2.0523214,Tb2MgS4_gen_3706_relaxed__1,2.857142857142857,0.8329931278350429
CrystalLLM-with-sg,formula_TaPbO4_gen_3905_relaxed__1_relaxed.cif,-0.000191506,-12.21134477005309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaPbO4_gen_3905_relaxed__1_relaxed.cif,-1.3762132,TaPbO4_gen_3905_relaxed__1,5.5,0.8660254037844386
CrystalLLM-with-sg,formula_Tb3Fe6B11_gen_11317_relaxed__1_relaxed.cif,-0.0008684881,-0.0524865451298206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Fe6B11_gen_11317_relaxed__1_relaxed.cif,-0.5209941,Tb3Fe6B11_gen_11317_relaxed__1,3.5555555555555554,1.8625616238044675
CrystalLLM-with-sg,formula_TiVCO8_gen_11461_relaxed__1_relaxed.cif,1.0001495,-0.6398130414954137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiVCO8_gen_11461_relaxed__1_relaxed.cif,-2.2578459,TiVCO8_gen_11461_relaxed__1,1.5,0.6708203932499369
CrystalLLM-with-sg,formula_Tb8Dy3Tm7_gen_8617_relaxed__1_relaxed.cif,-0.0013823956,-4.946755069736033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8Dy3Tm7_gen_8617_relaxed__1_relaxed.cif,0.030565232,Tb8Dy3Tm7_gen_8617_relaxed__1,9.166666666666666,2.967415635794143
CrystalLLM-with-sg,formula_TbCuSO_gen_7909_relaxed__1_relaxed.cif,0.9988104,-0.0948472871045066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCuSO_gen_7909_relaxed__1_relaxed.cif,-2.1577518,TbCuSO_gen_7909_relaxed__1,2.0,0.7071067811865476
CrystalLLM-with-sg,formula_Tb4PbAu_gen_7928_relaxed__1_relaxed.cif,1.9602478e-05,-1.4202788832080042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4PbAu_gen_7928_relaxed__1_relaxed.cif,0.019221485,Tb4PbAu_gen_7928_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_Tb(BeGe)2_gen_5742_relaxed__1_relaxed.cif,0.00018189102,-1.1222392076085117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(BeGe)2_gen_5742_relaxed__1_relaxed.cif,-0.4979765,Tb(BeGe)2_gen_5742_relaxed__1,6.0,3.4641016151377544
CrystalLLM-with-sg,formula_TbZnGa2_gen_7462_relaxed__1_relaxed.cif,-0.0016760901,-3.9008904941318254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbZnGa2_gen_7462_relaxed__1_relaxed.cif,-0.49407983,TbZnGa2_gen_7462_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbTmGa2_gen_10374_relaxed__1_relaxed.cif,-0.00090555847,-2.567331795131592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmGa2_gen_10374_relaxed__1_relaxed.cif,-0.16645524,TbTmGa2_gen_10374_relaxed__1,3.5,2.598076211353316
CrystalLLM-with-sg,formula_Tb2Sc5Ni4_gen_1686_relaxed__1_relaxed.cif,-0.00050522014,-2.611286560843834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Sc5Ni4_gen_1686_relaxed__1_relaxed.cif,-0.27966025,Tb2Sc5Ni4_gen_1686_relaxed__1,5.142857142857143,3.0904725218262765
CrystalLLM-with-sg,formula_Ti2ReMo_gen_3458_relaxed__1_relaxed.cif,-0.00061107427,-6.42829143950902e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2ReMo_gen_3458_relaxed__1_relaxed.cif,-0.34043545,Ti2ReMo_gen_3458_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TiZnRu2_gen_3534_relaxed__1_relaxed.cif,-0.00191883,-7.158896495981273e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiZnRu2_gen_3534_relaxed__1_relaxed.cif,-0.4576246,TiZnRu2_gen_3534_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2Ce2Dy5Er3_gen_2885_relaxed__1_relaxed.cif,-0.0009056181,-0.007715916490763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ce2Dy5Er3_gen_2885_relaxed__1_relaxed.cif,0.12075129,Tb2Ce2Dy5Er3_gen_2885_relaxed__1,6.25,0.6614378277661477
CrystalLLM-with-sg,formula_Tb2SmHoP4_gen_9060_relaxed__1_relaxed.cif,-0.0015392266,-9.718275638184513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SmHoP4_gen_9060_relaxed__1_relaxed.cif,-1.3634698,Tb2SmHoP4_gen_9060_relaxed__1,5.777777777777778,2.096440251568134
CrystalLLM-with-sg,formula_Tb3RhPb_gen_5118_relaxed__1_relaxed.cif,-0.00014853105,-0.491239205705842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3RhPb_gen_5118_relaxed__1_relaxed.cif,-0.64550257,Tb3RhPb_gen_5118_relaxed__1,4.6,2.8705400188814645
CrystalLLM-with-sg,formula_Ti6ZnHg2N_gen_1643_relaxed__1_relaxed.cif,-0.00087696314,-1.0371976619036622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti6ZnHg2N_gen_1643_relaxed__1_relaxed.cif,-0.96473444,Ti6ZnHg2N_gen_1643_relaxed__1,4.111111111111111,1.1967032904743342
CrystalLLM-with-sg,formula_TiN_gen_6024_relaxed__1_relaxed.cif,-0.001517687,-1.2031409300925748e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiN_gen_6024_relaxed__1_relaxed.cif,-1.5442225,TiN_gen_6024_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb3Al3CrGe2_gen_2888_relaxed__1_relaxed.cif,0.0002596751,-6.784672425521185e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Al3CrGe2_gen_2888_relaxed__1_relaxed.cif,-0.59125245,Tb3Al3CrGe2_gen_2888_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Ti2MnCd_gen_9399_relaxed__1_relaxed.cif,-0.0018401183,-0.4100283757250669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2MnCd_gen_9399_relaxed__1_relaxed.cif,-0.16952676,Ti2MnCd_gen_9399_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Tb(NiAs)2_gen_3485_relaxed__1_relaxed.cif,-0.0013007335,3.912636302728526e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(NiAs)2_gen_3485_relaxed__1_relaxed.cif,-0.8241788,Tb(NiAs)2_gen_3485_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_TbDyHgIr_gen_6897_relaxed__1_relaxed.cif,-0.00045200437,-0.5962254145102253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyHgIr_gen_6897_relaxed__1_relaxed.cif,-0.6726178,TbDyHgIr_gen_6897_relaxed__1,9.5,1.5
CrystalLLM-with-sg,formula_Tb2PI_gen_862_relaxed__1_relaxed.cif,-0.0009666607,-1.7146045354907122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PI_gen_862_relaxed__1_relaxed.cif,-2.0509028,Tb2PI_gen_862_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_Tl2(SeS)3_gen_2954_relaxed__1_relaxed.cif,1.0018141,-1.086225914432042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2(SeS)3_gen_2954_relaxed__1_relaxed.cif,-0.5689259,Tl2(SeS)3_gen_2954_relaxed__1,2.0,0.9258200997725514
CrystalLLM-with-sg,formula_TbLuIn2_gen_4770_relaxed__1_relaxed.cif,0.00039322302,-1.669498502951264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbLuIn2_gen_4770_relaxed__1_relaxed.cif,-0.33984727,TbLuIn2_gen_4770_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Ti4AsPN_gen_9120_relaxed__1_relaxed.cif,-0.0016144365,-1.5262558238829922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti4AsPN_gen_9120_relaxed__1_relaxed.cif,-0.970098,Ti4AsPN_gen_9120_relaxed__1,3.75,2.1262251370288454
CrystalLLM-with-sg,formula_Tl3HgSb2_gen_3101_relaxed__1_relaxed.cif,0.000104278326,-1.961971808399612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3HgSb2_gen_3101_relaxed__1_relaxed.cif,-0.0199088,Tl3HgSb2_gen_3101_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_TeS_gen_6490_relaxed__1_relaxed.cif,1.002027,-1.5088520747263017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TeS_gen_6490_relaxed__1_relaxed.cif,-0.45182982,TeS_gen_6490_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_TbTmGaAg_gen_3669_relaxed__1_relaxed.cif,-0.0009802692,-2.282881093776136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmGaAg_gen_3669_relaxed__1_relaxed.cif,1.124362,TbTmGaAg_gen_3669_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tl2InSnAu4_gen_6707_relaxed__1_relaxed.cif,0.000599619,-0.4131771918737756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2InSnAu4_gen_6707_relaxed__1_relaxed.cif,-0.10181655,Tl2InSnAu4_gen_6707_relaxed__1,4.857142857142857,2.231499907401901
CrystalLLM-with-sg,formula_Ti2CuO5_gen_3666_relaxed__1_relaxed.cif,-0.0010406859,-0.924553354167825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2CuO5_gen_3666_relaxed__1_relaxed.cif,-1.7064875,Ti2CuO5_gen_3666_relaxed__1,1.8333333333333333,1.2133516482134197
CrystalLLM-with-sg,formula_Ti2NbIr_gen_5410_relaxed__1_relaxed.cif,3.3020973e-05,-1.5780285856796592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2NbIr_gen_5410_relaxed__1_relaxed.cif,-0.4858786,Ti2NbIr_gen_5410_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TiVMoRu_gen_760_relaxed__1_relaxed.cif,-1.5217811e-05,-3.405547969158775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiVMoRu_gen_760_relaxed__1_relaxed.cif,0.7403449,TiVMoRu_gen_760_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbCdPt2_gen_2445_relaxed__1_relaxed.cif,-0.0015069693,-0.3887665041056017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCdPt2_gen_2445_relaxed__1_relaxed.cif,-0.8741673,TbCdPt2_gen_2445_relaxed__1,7.75,0.82915619758885
CrystalLLM-with-sg,formula_Tl7Te5_gen_651_relaxed__1_relaxed.cif,1.0006098,-0.1885927665878936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl7Te5_gen_651_relaxed__1_relaxed.cif,-0.1169731,Tl7Te5_gen_651_relaxed__1,4.0,1.8708286933869707
CrystalLLM-with-sg,formula_Tl4Bi2Pb3_gen_5270_relaxed__1_relaxed.cif,-0.00066678226,-0.1345656731558907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4Bi2Pb3_gen_5270_relaxed__1_relaxed.cif,0.0067678094,Tl4Bi2Pb3_gen_5270_relaxed__1,7.4375,0.998044963916957
CrystalLLM-with-sg,formula_Tb(MnGe)2_gen_10158_relaxed__1_relaxed.cif,-0.0013410822,-2.03525542292139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(MnGe)2_gen_10158_relaxed__1_relaxed.cif,-0.26251972,Tb(MnGe)2_gen_10158_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl2Cu2Hg_gen_9951_relaxed__1_relaxed.cif,-0.0018573888,-5.2664673505355454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Cu2Hg_gen_9951_relaxed__1_relaxed.cif,0.14132169,Tl2Cu2Hg_gen_9951_relaxed__1,3.6,2.2449944320643644
CrystalLLM-with-sg,formula_Tl2In7Pb3_gen_3710_relaxed__1_relaxed.cif,7.906929e-05,-0.7548547386998149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2In7Pb3_gen_3710_relaxed__1_relaxed.cif,-0.0023275614,Tl2In7Pb3_gen_3710_relaxed__1,9.0,1.8257418583505538
CrystalLLM-with-sg,formula_TlAu2_gen_7187_relaxed__1_relaxed.cif,-0.000183817,-0.2208624906470728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAu2_gen_7187_relaxed__1_relaxed.cif,-0.09999057,TlAu2_gen_7187_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_TbNd2Os_gen_5619_relaxed__1_relaxed.cif,-0.0017672479,-1.0689137401108396e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd2Os_gen_5619_relaxed__1_relaxed.cif,-0.12018435,TbNd2Os_gen_5619_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Tb3Y3Tm5_gen_7333_relaxed__1_relaxed.cif,-0.00092629343,-1.3969993443986004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Y3Tm5_gen_7333_relaxed__1_relaxed.cif,0.183469,Tb3Y3Tm5_gen_7333_relaxed__1,2.6,1.6248076809271923
CrystalLLM-with-sg,formula_TbPdRu2C_gen_9926_relaxed__1_relaxed.cif,-0.0019128956,-11.463381037899502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPdRu2C_gen_9926_relaxed__1_relaxed.cif,1.5978497,TbPdRu2C_gen_9926_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Tb6Cd2Sn_gen_358_relaxed__1_relaxed.cif,-0.0011961795,-0.031056331602258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Cd2Sn_gen_358_relaxed__1_relaxed.cif,-0.36929253,Tb6Cd2Sn_gen_358_relaxed__1,5.444444444444445,1.9499920860871383
CrystalLLM-with-sg,formula_Tb5PrAs6_gen_1140_relaxed__1_relaxed.cif,-0.0016933419,-2.284348981719253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5PrAs6_gen_1140_relaxed__1_relaxed.cif,-1.2121978,Tb5PrAs6_gen_1140_relaxed__1,4.5,1.5811388300841898
CrystalLLM-with-sg,formula_TbNd3Cd2_gen_7409_relaxed__1_relaxed.cif,-0.0004257448,-6.919408961695161e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd3Cd2_gen_7409_relaxed__1_relaxed.cif,-0.14283085,TbNd3Cd2_gen_7409_relaxed__1,6.0,2.23606797749979
CrystalLLM-with-sg,formula_TbPRhO_gen_42_relaxed__1_relaxed.cif,0.0006448291,-6.763120161497675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPRhO_gen_42_relaxed__1_relaxed.cif,-2.0027466,TbPRhO_gen_42_relaxed__1,2.75,1.7853571071357126
CrystalLLM-with-sg,formula_TbTmHgOs_gen_2731_relaxed__1_relaxed.cif,-0.00048430264,-1.6457726394613594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmHgOs_gen_2731_relaxed__1_relaxed.cif,-0.23376487,TbTmHgOs_gen_2731_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_TaTiIrOs_gen_8461_relaxed__1_relaxed.cif,-0.0011902303,-2.7983849392066333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTiIrOs_gen_8461_relaxed__1_relaxed.cif,1.0199612,TaTiIrOs_gen_8461_relaxed__1,5.5,0.5
CrystalLLM-with-sg,formula_Ti3SnH3_gen_1076_relaxed__1_relaxed.cif,0.00015325844,-21.22514478199602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3SnH3_gen_1076_relaxed__1_relaxed.cif,-0.39551872,Ti3SnH3_gen_1076_relaxed__1,3.6,0.9165151389911681
CrystalLLM-with-sg,formula_TiAl3Co_gen_7276_relaxed__1_relaxed.cif,-0.00024618953,-6.368376184935102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiAl3Co_gen_7276_relaxed__1_relaxed.cif,0.148592,TiAl3Co_gen_7276_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Tb4Nd3Cd_gen_3697_relaxed__1_relaxed.cif,-0.0001719445,-0.8248291161537261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Nd3Cd_gen_3697_relaxed__1_relaxed.cif,-0.31029052,Tb4Nd3Cd_gen_3697_relaxed__1,5.714285714285714,1.385051387833237
CrystalLLM-with-sg,formula_Tl2MoCl6_gen_2157_relaxed__1_relaxed.cif,1.0012473,-3.6402753204606952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2MoCl6_gen_2157_relaxed__1_relaxed.cif,-1.2080815,Tl2MoCl6_gen_2157_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_TbScTlS_gen_6892_relaxed__1_relaxed.cif,-0.0018495731,-0.0621972158560096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbScTlS_gen_6892_relaxed__1_relaxed.cif,-1.3133507,TbScTlS_gen_6892_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Ti5Cd2H3_gen_10242_relaxed__1_relaxed.cif,-0.0012042597,-18.94907055217304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti5Cd2H3_gen_10242_relaxed__1_relaxed.cif,-0.36983407,Ti5Cd2H3_gen_10242_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Ti3Hg_gen_4383_relaxed__1_relaxed.cif,-0.0012505054,9.76690835956071e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3Hg_gen_4383_relaxed__1_relaxed.cif,0.003395021,Ti3Hg_gen_4383_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ti2InPd_gen_4631_relaxed__1_relaxed.cif,-0.000494875,-1.6125919368390296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2InPd_gen_4631_relaxed__1_relaxed.cif,-0.37328422,Ti2InPd_gen_4631_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_TbTmPdRu_gen_10552_relaxed__1_relaxed.cif,-0.0002525784,-1.8335013963949784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmPdRu_gen_10552_relaxed__1_relaxed.cif,-0.568997,TbTmPdRu_gen_10552_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbDyYHo_gen_4873_relaxed__1_relaxed.cif,-0.0014673024,-2.7464302772129225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyYHo_gen_4873_relaxed__1_relaxed.cif,1.4263948,TbDyYHo_gen_4873_relaxed__1,5.5,0.5
CrystalLLM-with-sg,formula_TbZrRh2_gen_11854_relaxed__1_relaxed.cif,-0.0016645901,-5.147561803824787e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbZrRh2_gen_11854_relaxed__1_relaxed.cif,-0.8554466,TbZrRh2_gen_11854_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb3Al3Si2Ir_gen_9658_relaxed__1_relaxed.cif,0.00055923685,-1.2932294815252945e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Al3Si2Ir_gen_9658_relaxed__1_relaxed.cif,-0.85026956,Tb3Al3Si2Ir_gen_9658_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Tb2(DyY)3_gen_10478_relaxed__1_relaxed.cif,-0.0010304525,-0.766427251406102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2(DyY)3_gen_10478_relaxed__1_relaxed.cif,0.03342113,Tb2(DyY)3_gen_10478_relaxed__1,6.75,1.299038105676658
CrystalLLM-with-sg,formula_TbDy5Tm3_gen_8603_relaxed__1_relaxed.cif,-0.0009300411,-0.2195428360870134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDy5Tm3_gen_8603_relaxed__1_relaxed.cif,0.02062662,TbDy5Tm3_gen_8603_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl3Hg2Pb_gen_1829_relaxed__1_relaxed.cif,-0.00023110956,2.9033430988909693e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Hg2Pb_gen_1829_relaxed__1_relaxed.cif,-0.016839355,Tl3Hg2Pb_gen_1829_relaxed__1,8.666666666666666,1.4907119849998596
CrystalLLM-with-sg,formula_Tl2NiPbO6_gen_11904_relaxed__1_relaxed.cif,0.9984782,-0.5474825412473812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2NiPbO6_gen_11904_relaxed__1_relaxed.cif,-0.21026233,Tl2NiPbO6_gen_11904_relaxed__1,2.625,1.3169567191065923
CrystalLLM-with-sg,formula_Tb4(SmSn)3_gen_957_relaxed__1_relaxed.cif,0.0012105815,-1.0797407838188289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4(SmSn)3_gen_957_relaxed__1_relaxed.cif,-0.6801734,Tb4(SmSn)3_gen_957_relaxed__1,7.142857142857143,0.9897433186107871
CrystalLLM-with-sg,formula_Tl2AsAu_gen_4179_relaxed__1_relaxed.cif,0.00011719763,-1.4038222704114425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2AsAu_gen_4179_relaxed__1_relaxed.cif,0.17451066,Tl2AsAu_gen_4179_relaxed__1,3.0,2.8284271247461903
CrystalLLM-with-sg,formula_TiInPd4_gen_11488_relaxed__1_relaxed.cif,-0.00040502846,-0.7444542982118956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiInPd4_gen_11488_relaxed__1_relaxed.cif,-0.5298767,TiInPd4_gen_11488_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbInCo2_gen_5430_relaxed__1_relaxed.cif,-0.0011458509,-9.51831649193292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbInCo2_gen_5430_relaxed__1_relaxed.cif,-0.2502951,TbInCo2_gen_5430_relaxed__1,4.5,1.118033988749895
CrystalLLM-with-sg,formula_TiMoO5F_gen_69_relaxed__1_relaxed.cif,1.0011708,-0.8145223075159482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiMoO5F_gen_69_relaxed__1_relaxed.cif,-2.0861835,TiMoO5F_gen_69_relaxed__1,1.625,0.9921567416492215
CrystalLLM-with-sg,formula_TbSm2Ho_gen_2311_relaxed__1_relaxed.cif,-0.0005575046,-0.3675296169633846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSm2Ho_gen_2311_relaxed__1_relaxed.cif,0.016710386,TbSm2Ho_gen_2311_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl2CdHg_gen_8062_relaxed__1_relaxed.cif,-0.0018332228,-0.1814822919841967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2CdHg_gen_8062_relaxed__1_relaxed.cif,-0.032048687,Tl2CdHg_gen_8062_relaxed__1,5.333333333333333,3.39934634239519
CrystalLLM-with-sg,formula_TlCd3_gen_2566_relaxed__1_relaxed.cif,-0.0031590834,-0.7598574959546732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd3_gen_2566_relaxed__1_relaxed.cif,0.0368592,TlCd3_gen_2566_relaxed__1,6.333333333333333,1.3743685418725535
CrystalLLM-with-sg,formula_Tb2Be2SiRh5_gen_293_relaxed__1_relaxed.cif,-0.0007979199,-3.907691689003473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Be2SiRh5_gen_293_relaxed__1_relaxed.cif,-0.8475635,Tb2Be2SiRh5_gen_293_relaxed__1,5.8,3.7629775444453557
CrystalLLM-with-sg,formula_TbCdHg5_gen_9345_relaxed__1_relaxed.cif,-0.0026912875,-0.014754016534428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCdHg5_gen_9345_relaxed__1_relaxed.cif,-0.3190617,TbCdHg5_gen_9345_relaxed__1,7.0,1.699673171197595
CrystalLLM-with-sg,formula_Ti2Se3_gen_8040_relaxed__1_relaxed.cif,-2.6479363e-05,-4.116362086676646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Se3_gen_8040_relaxed__1_relaxed.cif,-1.0766717,Ti2Se3_gen_8040_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb3Cr2NiSe10_gen_1744_relaxed__1_relaxed.cif,-0.000765793,-3.6921018353976938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Cr2NiSe10_gen_1744_relaxed__1_relaxed.cif,-1.1513221,Tb3Cr2NiSe10_gen_1744_relaxed__1,3.2666666666666666,1.8785337071473827
CrystalLLM-with-sg,formula_Tb2(YEr)3_gen_3807_relaxed__1_relaxed.cif,-0.0011204407,-0.0267721083485079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2(YEr)3_gen_3807_relaxed__1_relaxed.cif,0.016308337,Tb2(YEr)3_gen_3807_relaxed__1,11.166666666666666,0.6871842709362768
CrystalLLM-with-sg,formula_Tl5(SbI4)3_gen_8242_relaxed__1_relaxed.cif,0.99549603,-0.7025098161234692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5(SbI4)3_gen_8242_relaxed__1_relaxed.cif,-0.46337822,Tl5(SbI4)3_gen_8242_relaxed__1,2.1052631578947367,1.165049664272561
CrystalLLM-with-sg,formula_Tb2Ge2Pt_gen_5874_relaxed__1_relaxed.cif,0.00035425276,-0.5544649807620953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ge2Pt_gen_5874_relaxed__1_relaxed.cif,-0.992658,Tb2Ge2Pt_gen_5874_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_Tl3CdTe4_gen_8381_relaxed__1_relaxed.cif,1.0009964,-1.4349796617809043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3CdTe4_gen_8381_relaxed__1_relaxed.cif,-0.14595942,Tl3CdTe4_gen_8381_relaxed__1,4.0,4.242640687119285
CrystalLLM-with-sg,formula_TbCe3Pr3Se8_gen_6442_relaxed__1_relaxed.cif,-0.00012312457,-9.85987964503242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCe3Pr3Se8_gen_6442_relaxed__1_relaxed.cif,-2.0643227,TbCe3Pr3Se8_gen_6442_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb3Er2Cd_gen_8193_relaxed__1_relaxed.cif,-0.001365196,-0.0109771274143727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Er2Cd_gen_8193_relaxed__1_relaxed.cif,-0.20602566,Tb3Er2Cd_gen_8193_relaxed__1,6.333333333333333,1.3743685418725538
CrystalLLM-with-sg,formula_TbBe2CoIr_gen_9244_relaxed__1_relaxed.cif,-0.0015065037,-4.295112058390509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbBe2CoIr_gen_9244_relaxed__1_relaxed.cif,-0.25787872,TbBe2CoIr_gen_9244_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2In2(SnTe3)3_gen_2059_relaxed__1_relaxed.cif,0.99992216,-0.2325033719303456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2In2(SnTe3)3_gen_2059_relaxed__1_relaxed.cif,-0.6786649,Tb2In2(SnTe3)3_gen_2059_relaxed__1,4.375,1.4947825928876748
CrystalLLM-with-sg,formula_TbMgPd2_gen_8996_relaxed__1_relaxed.cif,0.00014666095,-4.517954840730525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMgPd2_gen_8996_relaxed__1_relaxed.cif,-0.70373535,TbMgPd2_gen_8996_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_TlAgSe2_gen_9709_relaxed__1_relaxed.cif,0.00068956986,-1.4562510497415813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAgSe2_gen_9709_relaxed__1_relaxed.cif,-0.15373528,TlAgSe2_gen_9709_relaxed__1,5.5,0.5
CrystalLLM-with-sg,formula_Tb3Zn2Pt_gen_3422_relaxed__1_relaxed.cif,-0.0010921881,-1.7636439215172195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Zn2Pt_gen_3422_relaxed__1_relaxed.cif,-0.6454507,Tb3Zn2Pt_gen_3422_relaxed__1,6.0,2.23606797749979
CrystalLLM-with-sg,formula_Tl2NiF5_gen_5812_relaxed__1_relaxed.cif,0.99856424,-1.5247048256679503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2NiF5_gen_5812_relaxed__1_relaxed.cif,-2.0295975,Tl2NiF5_gen_5812_relaxed__1,2.7142857142857144,1.4846149779161806
CrystalLLM-with-sg,formula_Tb2CdP_gen_7299_relaxed__1_relaxed.cif,0.99848485,-0.0586336230456512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CdP_gen_7299_relaxed__1_relaxed.cif,-0.7584188,Tb2CdP_gen_7299_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Tb2PrNd_gen_2428_relaxed__1_relaxed.cif,-0.00018557161,-2.4966473682875368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PrNd_gen_2428_relaxed__1_relaxed.cif,0.8212005,Tb2PrNd_gen_2428_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Tb2Pr2P2CO13_gen_9840_relaxed__1_relaxed.cif,0.9982289,-0.5958308137780004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Pr2P2CO13_gen_9840_relaxed__1_relaxed.cif,-3.1783454,Tb2Pr2P2CO13_gen_9840_relaxed__1,2.1666666666666665,1.1666666666666665
CrystalLLM-with-sg,formula_Tl2NiCl4_gen_7719_relaxed__1_relaxed.cif,1.0013962,-0.6070096753742849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2NiCl4_gen_7719_relaxed__1_relaxed.cif,-0.91061354,Tl2NiCl4_gen_7719_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_TbSm5Er6_gen_721_relaxed__1_relaxed.cif,-0.00050968677,-0.3379831829980719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSm5Er6_gen_721_relaxed__1_relaxed.cif,0.019190088,TbSm5Er6_gen_721_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbNd2ErTe6_gen_2892_relaxed__1_relaxed.cif,0.98878753,1.959924027611299e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd2ErTe6_gen_2892_relaxed__1_relaxed.cif,-1.4145749,TbNd2ErTe6_gen_2892_relaxed__1,4.444444444444445,0.49690399499995325
CrystalLLM-with-sg,formula_Tb3PrYSc_gen_527_relaxed__1_relaxed.cif,-0.00073204935,-0.0261582293304313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3PrYSc_gen_527_relaxed__1_relaxed.cif,0.12909949,Tb3PrYSc_gen_527_relaxed__1,6.75,0.82915619758885
CrystalLLM-with-sg,formula_TaW3_gen_4750_relaxed__1_relaxed.cif,0.00073458254,-2.002265004155801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaW3_gen_4750_relaxed__1_relaxed.cif,0.11115873,TaW3_gen_4750_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbSb2_gen_9782_relaxed__1_relaxed.cif,-0.0010723844,-1.1875433171571345e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSb2_gen_9782_relaxed__1_relaxed.cif,-0.7519146,TbSb2_gen_9782_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ti2IrOs_gen_2839_relaxed__1_relaxed.cif,-0.0011825636,-1.5336857341710923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2IrOs_gen_2839_relaxed__1_relaxed.cif,-0.8349519,Ti2IrOs_gen_2839_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TaRuPt2_gen_8569_relaxed__1_relaxed.cif,-0.001250878,-5.487713224006564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaRuPt2_gen_8569_relaxed__1_relaxed.cif,-0.28738278,TaRuPt2_gen_8569_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_TbCuP2Rh_gen_4904_relaxed__1_relaxed.cif,-0.0013815016,-2.5335910190506463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCuP2Rh_gen_4904_relaxed__1_relaxed.cif,-0.57408524,TbCuP2Rh_gen_4904_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb4GeTe2P_gen_7123_relaxed__1_relaxed.cif,0.9994924,-5.316665290298677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4GeTe2P_gen_7123_relaxed__1_relaxed.cif,-1.2402649,Tb4GeTe2P_gen_7123_relaxed__1,2.75,1.920286436967152
CrystalLLM-with-sg,formula_Tb3Y2Tl_gen_11086_relaxed__1_relaxed.cif,0.0007626265,-0.0328950435131402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Y2Tl_gen_11086_relaxed__1_relaxed.cif,-0.33403647,Tb3Y2Tl_gen_11086_relaxed__1,6.083333333333333,1.552328000849763
CrystalLLM-with-sg,formula_TiGaRh2_gen_8404_relaxed__1_relaxed.cif,-0.0017223582,-1.873062428734504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiGaRh2_gen_8404_relaxed__1_relaxed.cif,-0.8504925,TiGaRh2_gen_8404_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_TbMgSc6_gen_5906_relaxed__1_relaxed.cif,-0.0017845593,1.0443581340843291e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMgSc6_gen_5906_relaxed__1_relaxed.cif,0.03144145,TbMgSc6_gen_5906_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TiIn2Au_gen_2987_relaxed__1_relaxed.cif,-0.00053515285,-1.536957207325289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiIn2Au_gen_2987_relaxed__1_relaxed.cif,-0.27625078,TiIn2Au_gen_2987_relaxed__1,3.3333333333333335,4.0276819911981905
CrystalLLM-with-sg,formula_Tb2Co2Ge2C_gen_11032_relaxed__1_relaxed.cif,0.0022971258,-10.600622995816256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Co2Ge2C_gen_11032_relaxed__1_relaxed.cif,0.33242372,Tb2Co2Ge2C_gen_11032_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Tb2Y5In_gen_1257_relaxed__1_relaxed.cif,0.00027897581,-0.0370008136614424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Y5In_gen_1257_relaxed__1_relaxed.cif,-0.34720188,Tb2Y5In_gen_1257_relaxed__1,10.666666666666666,1.5634719199411433
CrystalLLM-with-sg,formula_Tb3Nd(SmTe2)4_gen_4684_relaxed__1_relaxed.cif,0.00015457347,-6.189699256140408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Nd(SmTe2)4_gen_4684_relaxed__1_relaxed.cif,-1.1207987,Tb3Nd(SmTe2)4_gen_4684_relaxed__1,5.0,2.8722813232690143
CrystalLLM-with-sg,formula_TbNd2Y2Er_gen_11500_relaxed__1_relaxed.cif,0.99908864,-0.3633304642679461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd2Y2Er_gen_11500_relaxed__1_relaxed.cif,-3.2019417,TbNd2Y2Er_gen_11500_relaxed__1,3.0,1.0801234497346435
CrystalLLM-with-sg,formula_Tb2Zn4Ag13Au_gen_6124_relaxed__1_relaxed.cif,0.0010669753,-0.6982499396103462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Zn4Ag13Au_gen_6124_relaxed__1_relaxed.cif,-0.40013248,Tb2Zn4Ag13Au_gen_6124_relaxed__1,5.833333333333333,1.8027756377319946
CrystalLLM-with-sg,formula_Tb3CeO6_gen_6902_relaxed__1_relaxed.cif,0.9992454,-7.521066223522456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3CeO6_gen_6902_relaxed__1_relaxed.cif,-3.7549202,Tb3CeO6_gen_6902_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_TlAgPd_gen_9947_relaxed__1_relaxed.cif,-0.0015088506,-0.0374988220568393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAgPd_gen_9947_relaxed__1_relaxed.cif,-0.07523257,TlAgPd_gen_9947_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Tb5Hg(PdPt)2_gen_9791_relaxed__1_relaxed.cif,9.4715506e-05,-1.3685330163302158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Hg(PdPt)2_gen_9791_relaxed__1_relaxed.cif,-0.7553575,Tb5Hg(PdPt)2_gen_9791_relaxed__1,5.5,1.118033988749895
CrystalLLM-with-sg,formula_Tb5Er5Sc_gen_2036_relaxed__1_relaxed.cif,-0.00079796836,-0.296100488208524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Er5Sc_gen_2036_relaxed__1_relaxed.cif,0.029505044,Tb5Er5Sc_gen_2036_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb3Nd2DySe6_gen_7584_relaxed__1_relaxed.cif,0.9973862,-1.617007886229701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Nd2DySe6_gen_7584_relaxed__1_relaxed.cif,-1.9907829,Tb3Nd2DySe6_gen_7584_relaxed__1,2.9166666666666665,1.0374916331657276
CrystalLLM-with-sg,formula_TbHo3Re2Si3_gen_6830_relaxed__1_relaxed.cif,-0.0008105263,-3.276057452010661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo3Re2Si3_gen_6830_relaxed__1_relaxed.cif,-0.58748394,TbHo3Re2Si3_gen_6830_relaxed__1,4.285714285714286,1.0301575072754254
CrystalLLM-with-sg,formula_Tl4SbO5_gen_9320_relaxed__1_relaxed.cif,1.0003077,-0.4078656689929034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4SbO5_gen_9320_relaxed__1_relaxed.cif,-1.1707768,Tl4SbO5_gen_9320_relaxed__1,1.9,1.1357816691600549
CrystalLLM-with-sg,formula_TbBr2_gen_5388_relaxed__1_relaxed.cif,-0.004862629,-0.7125372257326369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbBr2_gen_5388_relaxed__1_relaxed.cif,-1.7826697,TbBr2_gen_5388_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_TlAg(SbBr4)2_gen_2961_relaxed__1_relaxed.cif,1.0002619,-0.0964853137447273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAg(SbBr4)2_gen_2961_relaxed__1_relaxed.cif,-0.71418846,TlAg(SbBr4)2_gen_2961_relaxed__1,1.8333333333333333,0.8975274678557508
CrystalLLM-with-sg,formula_Tb3Mg2Ga_gen_11757_relaxed__1_relaxed.cif,-0.0010175593,-4.4107730895283504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Mg2Ga_gen_11757_relaxed__1_relaxed.cif,-0.26158577,Tb3Mg2Ga_gen_11757_relaxed__1,8.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Tb3Ag2Au3_gen_7783_relaxed__1_relaxed.cif,0.36469996,-2.3788730652901644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Ag2Au3_gen_7783_relaxed__1_relaxed.cif,0.37068614,Tb3Ag2Au3_gen_7783_relaxed__1,3.6,1.9595917942265426
CrystalLLM-with-sg,formula_TiNbB4Mo_gen_1752_relaxed__1_relaxed.cif,0.00026752055,-3.757480466570069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNbB4Mo_gen_1752_relaxed__1_relaxed.cif,-0.5775835,TiNbB4Mo_gen_1752_relaxed__1,3.8,1.8330302779823362
CrystalLLM-with-sg,formula_TaTiRe_gen_3924_relaxed__1_relaxed.cif,0.00020156056,-2.0704801647929982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTiRe_gen_3924_relaxed__1_relaxed.cif,-0.2944386,TaTiRe_gen_3924_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_TbHo2Ir9_gen_8139_relaxed__1_relaxed.cif,-0.00071362406,-1.396903516623446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo2Ir9_gen_8139_relaxed__1_relaxed.cif,-0.4688974,TbHo2Ir9_gen_8139_relaxed__1,6.0,1.5491933384829668
CrystalLLM-with-sg,formula_TiCuF6_gen_9975_relaxed__1_relaxed.cif,0.0018595867,-4.416261803594142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCuF6_gen_9975_relaxed__1_relaxed.cif,-2.373713,TiCuF6_gen_9975_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_TbNdRh2_gen_1049_relaxed__1_relaxed.cif,-0.0011865795,-0.4336762659780479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdRh2_gen_1049_relaxed__1_relaxed.cif,-0.7968377,TbNdRh2_gen_1049_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TlBr5_gen_1944_relaxed__1_relaxed.cif,0.99761856,-0.3438581551481345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlBr5_gen_1944_relaxed__1_relaxed.cif,-0.8676897,TlBr5_gen_1944_relaxed__1,1.75,1.0103629710818451
CrystalLLM-with-sg,formula_Tb3Cd(Si3Rh5)2_gen_5068_relaxed__1_relaxed.cif,0.0010385998,-0.0157452430480967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Cd(Si3Rh5)2_gen_5068_relaxed__1_relaxed.cif,-0.9343636,Tb3Cd(Si3Rh5)2_gen_5068_relaxed__1,4.777777777777778,2.199887763691481
CrystalLLM-with-sg,formula_Tl2GaSiAu6_gen_6796_relaxed__1_relaxed.cif,-0.000571385,-0.0473419837231634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2GaSiAu6_gen_6796_relaxed__1_relaxed.cif,-0.0028351992,Tl2GaSiAu6_gen_6796_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_TiI4_gen_947_relaxed__1_relaxed.cif,0.007948838,-3.3183028313474505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiI4_gen_947_relaxed__1_relaxed.cif,-0.8801757,TiI4_gen_947_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_TbY2CdC_gen_1620_relaxed__1_relaxed.cif,-0.0009836257,-2.0074615490592773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY2CdC_gen_1620_relaxed__1_relaxed.cif,-0.25095645,TbY2CdC_gen_1620_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_Tb2Be4Si3Rh_gen_211_relaxed__1_relaxed.cif,-7.876754e-05,-9.764338816331332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Be4Si3Rh_gen_211_relaxed__1_relaxed.cif,-0.5226236,Tb2Be4Si3Rh_gen_211_relaxed__1,3.0,0.6324555320336759
CrystalLLM-with-sg,formula_TiMn2PO7_gen_4746_relaxed__1_relaxed.cif,0.9989902,-0.37055256812898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiMn2PO7_gen_4746_relaxed__1_relaxed.cif,-2.43926,TiMn2PO7_gen_4746_relaxed__1,2.1818181818181817,1.4658650451451907
CrystalLLM-with-sg,formula_Tb3Sc4Te5_gen_4793_relaxed__1_relaxed.cif,0.0001565665,-8.635946098661389e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Sc4Te5_gen_4793_relaxed__1_relaxed.cif,-1.2954351,Tb3Sc4Te5_gen_4793_relaxed__1,6.125,0.7806247497997998
CrystalLLM-with-sg,formula_Tb3PrSmEr_gen_9999_relaxed__1_relaxed.cif,-0.00061422214,-0.0380052084756464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3PrSmEr_gen_9999_relaxed__1_relaxed.cif,0.041477382,Tb3PrSmEr_gen_9999_relaxed__1,8.875,2.9341736485763756
CrystalLLM-with-sg,formula_TbCe_gen_3449_relaxed__1_relaxed.cif,-0.0007479042,-6.781052022970926e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCe_gen_3449_relaxed__1_relaxed.cif,0.15314615,TbCe_gen_3449_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbEr3(CuRh3)4_gen_9916_relaxed__1_relaxed.cif,-0.00090017915,-2.2278785978459945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEr3(CuRh3)4_gen_9916_relaxed__1_relaxed.cif,-0.5746732,TbEr3(CuRh3)4_gen_9916_relaxed__1,6.454545454545454,3.473631486280509
CrystalLLM-with-sg,formula_Tb6Ge3P2Cl_gen_4399_relaxed__1_relaxed.cif,8.456409e-06,-1.97773490613889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Ge3P2Cl_gen_4399_relaxed__1_relaxed.cif,-1.6281253,Tb6Ge3P2Cl_gen_4399_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_TbSm3Mg8_gen_7317_relaxed__1_relaxed.cif,-0.0001186952,-2.291772587615092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSm3Mg8_gen_7317_relaxed__1_relaxed.cif,-0.0066828877,TbSm3Mg8_gen_7317_relaxed__1,9.75,2.947456530637899
CrystalLLM-with-sg,formula_Tb2Al2BOs2_gen_7039_relaxed__1_relaxed.cif,-0.0011917725,-2.842449393228596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Al2BOs2_gen_7039_relaxed__1_relaxed.cif,-0.51024556,Tb2Al2BOs2_gen_7039_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_TlAuI3_gen_5634_relaxed__1_relaxed.cif,0.9995843,-0.4712125071898171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAuI3_gen_5634_relaxed__1_relaxed.cif,-0.4964235,TlAuI3_gen_5634_relaxed__1,2.6,2.3323807579381204
CrystalLLM-with-sg,formula_TeAuBrF5_gen_3202_relaxed__1_relaxed.cif,1.0002007,-1.1539393248581755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TeAuBrF5_gen_3202_relaxed__1_relaxed.cif,-1.7879909,TeAuBrF5_gen_3202_relaxed__1,1.625,0.9921567416492215
CrystalLLM-with-sg,formula_Tb2NdY_gen_6795_relaxed__1_relaxed.cif,-0.00074442476,-2.199064052261945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2NdY_gen_6795_relaxed__1_relaxed.cif,0.0492149,Tb2NdY_gen_6795_relaxed__1,8.0,4.0
CrystalLLM-with-sg,formula_Tb4CePrDy2_gen_4105_relaxed__1_relaxed.cif,-0.00093575567,-1.6357864887018956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4CePrDy2_gen_4105_relaxed__1_relaxed.cif,0.18641621,Tb4CePrDy2_gen_4105_relaxed__1,6.25,2.277608394786075
CrystalLLM-with-sg,formula_Tb2Sc3Co(GeH)2_gen_9954_relaxed__1_relaxed.cif,-0.00042290613,-4.5782358350987336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Sc3Co(GeH)2_gen_9954_relaxed__1_relaxed.cif,-0.44279382,Tb2Sc3Co(GeH)2_gen_9954_relaxed__1,2.5714285714285716,1.049781318335648
CrystalLLM-with-sg,formula_Tb2CuAu_gen_2107_relaxed__1_relaxed.cif,-0.0008347444,-0.4059672498785728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CuAu_gen_2107_relaxed__1_relaxed.cif,-0.54481244,Tb2CuAu_gen_2107_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbY3Ir2_gen_29_relaxed__1_relaxed.cif,-0.0018015206,-2.0480302302310776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY3Ir2_gen_29_relaxed__1_relaxed.cif,-0.6192223,TbY3Ir2_gen_29_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_TbMn2Ge2C_gen_1560_relaxed__1_relaxed.cif,0.00041353703,-3.44662737690349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMn2Ge2C_gen_1560_relaxed__1_relaxed.cif,-0.24008337,TbMn2Ge2C_gen_1560_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_Te4Pd_gen_2214_relaxed__1_relaxed.cif,0.99946976,-0.2130645645943406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te4Pd_gen_2214_relaxed__1_relaxed.cif,-0.42221734,Te4Pd_gen_2214_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_Tb3TmO6_gen_9979_relaxed__1_relaxed.cif,0.99951684,-16.55488203147384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3TmO6_gen_9979_relaxed__1_relaxed.cif,-2.0206082,Tb3TmO6_gen_9979_relaxed__1,2.3636363636363638,1.6663911618021237
CrystalLLM-with-sg,formula_TbCuAgGe2_gen_7608_relaxed__1_relaxed.cif,0.00036245957,-3.264372029892056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCuAgGe2_gen_7608_relaxed__1_relaxed.cif,-0.31427222,TbCuAgGe2_gen_7608_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_Tl5Hg2_gen_5127_relaxed__1_relaxed.cif,-0.000797268,-7.521587396115391e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5Hg2_gen_5127_relaxed__1_relaxed.cif,-0.0013054311,Tl5Hg2_gen_5127_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2Sm3Er_gen_2206_relaxed__1_relaxed.cif,-0.00042848662,-0.3062315206978137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Sm3Er_gen_2206_relaxed__1_relaxed.cif,0.021646082,Tb2Sm3Er_gen_2206_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2Al_gen_9944_relaxed__1_relaxed.cif,-0.00046001747,-5.459247609749033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Al_gen_9944_relaxed__1_relaxed.cif,-0.2612923,Tb2Al_gen_9944_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-with-sg,formula_Tb2NdHo_gen_3323_relaxed__1_relaxed.cif,-0.00049747527,-1.7255491638447382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2NdHo_gen_3323_relaxed__1_relaxed.cif,0.03609906,Tb2NdHo_gen_3323_relaxed__1,7.666666666666667,1.8856180831641267
CrystalLLM-with-sg,formula_TiV(PbO3)2_gen_7130_relaxed__1_relaxed.cif,0.9983301,-4.1306609312157785e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiV(PbO3)2_gen_7130_relaxed__1_relaxed.cif,-2.416336,TiV(PbO3)2_gen_7130_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Tb2CeRu_gen_2582_relaxed__1_relaxed.cif,-0.0013966262,-0.0549423712520855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CeRu_gen_2582_relaxed__1_relaxed.cif,-0.28375107,Tb2CeRu_gen_2582_relaxed__1,3.0,1.5811388300841898
CrystalLLM-with-sg,formula_Tb2CuNi3Ge4_gen_9911_relaxed__1_relaxed.cif,-0.0006914772,-0.0279553493248601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CuNi3Ge4_gen_9911_relaxed__1_relaxed.cif,-0.66152585,Tb2CuNi3Ge4_gen_9911_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Tb(Y2Ni)3_gen_11832_relaxed__1_relaxed.cif,-0.000685595,-0.0299103893530088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(Y2Ni)3_gen_11832_relaxed__1_relaxed.cif,-0.40351444,Tb(Y2Ni)3_gen_11832_relaxed__1,3.875,1.5360257159305635
CrystalLLM-with-sg,formula_Ti2Bi4WO13_gen_2386_relaxed__1_relaxed.cif,0.99468076,-0.7599631069244804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Bi4WO13_gen_2386_relaxed__1_relaxed.cif,-1.608797,Ti2Bi4WO13_gen_2386_relaxed__1,2.1578947368421053,1.308400304700637
CrystalLLM-with-sg,formula_TiCuPt2_gen_6791_relaxed__1_relaxed.cif,-0.00059031695,-1.8723034201713424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCuPt2_gen_6791_relaxed__1_relaxed.cif,-0.57138765,TiCuPt2_gen_6791_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbHoCu2_gen_62_relaxed__1_relaxed.cif,-0.0015601441,-0.7300191796719933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHoCu2_gen_62_relaxed__1_relaxed.cif,0.27013054,TbHoCu2_gen_62_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Te4Mo(WSe)2_gen_9098_relaxed__1_relaxed.cif,1.0001312,-0.0573177483090363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te4Mo(WSe)2_gen_9098_relaxed__1_relaxed.cif,-0.4656276,Te4Mo(WSe)2_gen_9098_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_TaNiAu2_gen_5669_relaxed__1_relaxed.cif,-0.0001498647,-3.2660549161942445e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNiAu2_gen_5669_relaxed__1_relaxed.cif,-0.12120478,TaNiAu2_gen_5669_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb3Ce2Y6Ho_gen_9224_relaxed__1_relaxed.cif,-0.0009381734,-2.1127119500427853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Ce2Y6Ho_gen_9224_relaxed__1_relaxed.cif,1.0823998,Tb3Ce2Y6Ho_gen_9224_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Tl5Hg4Au_gen_1026_relaxed__1_relaxed.cif,-0.0002925992,-0.2693824490143245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5Hg4Au_gen_1026_relaxed__1_relaxed.cif,-0.02243635,Tl5Hg4Au_gen_1026_relaxed__1,5.0,2.696799449852968
CrystalLLM-with-sg,formula_Tl3Sb2_gen_10362_relaxed__1_relaxed.cif,0.00034449995,-0.2090449715034985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Sb2_gen_10362_relaxed__1_relaxed.cif,-0.015029997,Tl3Sb2_gen_10362_relaxed__1,6.5,2.692582403567252
CrystalLLM-with-sg,formula_TbSmDy2_gen_11743_relaxed__1_relaxed.cif,-0.00068379566,-2.6544884240362507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSmDy2_gen_11743_relaxed__1_relaxed.cif,1.6228539,TbSmDy2_gen_11743_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Tb3(Al2Si)2_gen_5241_relaxed__1_relaxed.cif,0.00063662976,-3.5602753685341666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3(Al2Si)2_gen_5241_relaxed__1_relaxed.cif,-0.24025652,Tb3(Al2Si)2_gen_5241_relaxed__1,8.666666666666666,3.681787005729087
CrystalLLM-with-sg,formula_TbGe2H2Pt5_gen_669_relaxed__1_relaxed.cif,0.00044753775,-0.9115238061154642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbGe2H2Pt5_gen_669_relaxed__1_relaxed.cif,-0.6442441,TbGe2H2Pt5_gen_669_relaxed__1,2.9,1.7578395831246947
CrystalLLM-with-sg,formula_TlHgCl3_gen_4514_relaxed__1_relaxed.cif,1.0004755,-0.3171989640788772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlHgCl3_gen_4514_relaxed__1_relaxed.cif,-1.0582589,TlHgCl3_gen_4514_relaxed__1,2.5555555555555554,1.892154040658489
CrystalLLM-with-sg,formula_TbAlNi_gen_10937_relaxed__1_relaxed.cif,-0.00027761236,-8.347197482012327e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbAlNi_gen_10937_relaxed__1_relaxed.cif,-0.5937323,TbAlNi_gen_10937_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Tb2Ga3CuIr4_gen_3509_relaxed__1_relaxed.cif,-0.0005584508,-2.207727348064364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ga3CuIr4_gen_3509_relaxed__1_relaxed.cif,-0.64305854,Tb2Ga3CuIr4_gen_3509_relaxed__1,4.363636363636363,1.8719327529067276
CrystalLLM-with-sg,formula_Te3MoWSe_gen_7380_relaxed__1_relaxed.cif,0.0004224591,-3.2736636561115766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te3MoWSe_gen_7380_relaxed__1_relaxed.cif,-0.016381025,Te3MoWSe_gen_7380_relaxed__1,2.3333333333333335,1.1055415967851332
CrystalLLM-with-sg,formula_Tb5Cu_gen_9243_relaxed__1_relaxed.cif,0.00020609051,-2.6845159024938763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Cu_gen_9243_relaxed__1_relaxed.cif,0.9055424,Tb5Cu_gen_9243_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Tb2SnHg_gen_2134_relaxed__1_relaxed.cif,0.00019686669,-0.5173737864839332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SnHg_gen_2134_relaxed__1_relaxed.cif,-0.6327578,Tb2SnHg_gen_2134_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_TiCuRh_gen_5269_relaxed__1_relaxed.cif,-0.0002785772,-3.6763717748761673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCuRh_gen_5269_relaxed__1_relaxed.cif,-0.29133677,TiCuRh_gen_5269_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_TbPr4MoN6_gen_7963_relaxed__1_relaxed.cif,0.99833226,-5.80453436977883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPr4MoN6_gen_7963_relaxed__1_relaxed.cif,-1.2093041,TbPr4MoN6_gen_7963_relaxed__1,2.0,0.9428090415820634
CrystalLLM-with-sg,formula_Tl2BiAu2_gen_9892_relaxed__1_relaxed.cif,-0.00077354163,-0.2307324830213824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2BiAu2_gen_9892_relaxed__1_relaxed.cif,-0.02608414,Tl2BiAu2_gen_9892_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbPt2_gen_10562_relaxed__1_relaxed.cif,-0.0014047772,-2.2145366568118965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPt2_gen_10562_relaxed__1_relaxed.cif,-1.2496395,TbPt2_gen_10562_relaxed__1,8.0,1.0
CrystalLLM-with-sg,formula_TiMnRh2_gen_3935_relaxed__1_relaxed.cif,-0.0022331104,-5.016810944748872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiMnRh2_gen_3935_relaxed__1_relaxed.cif,0.45016202,TiMnRh2_gen_3935_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb2ScAl_gen_8980_relaxed__1_relaxed.cif,-0.0010891482,2.4307755682587697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2ScAl_gen_8980_relaxed__1_relaxed.cif,-0.16393776,Tb2ScAl_gen_8980_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbDyIrI_gen_1128_relaxed__1_relaxed.cif,-0.0006079525,-0.3510746216046026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyIrI_gen_1128_relaxed__1_relaxed.cif,-1.1427138,TbDyIrI_gen_1128_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Tb2SmTm_gen_11996_relaxed__1_relaxed.cif,-0.0007830933,-0.5705860910601505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SmTm_gen_11996_relaxed__1_relaxed.cif,0.025214776,Tb2SmTm_gen_11996_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-with-sg,formula_TbMgPd_gen_7414_relaxed__1_relaxed.cif,-0.0017010309,-3.2921069284323946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMgPd_gen_7414_relaxed__1_relaxed.cif,-0.65676117,TbMgPd_gen_7414_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Tb2Cu3_gen_8828_relaxed__1_relaxed.cif,-0.001028806,-1.0718686365636176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Cu3_gen_8828_relaxed__1_relaxed.cif,-0.25353977,Tb2Cu3_gen_8828_relaxed__1,8.666666666666666,3.7712361663282534
CrystalLLM-with-sg,formula_Tb4Nd2Y5_gen_6107_relaxed__1_relaxed.cif,-0.0005427338,-1.0836591063434076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Nd2Y5_gen_6107_relaxed__1_relaxed.cif,0.037066013,Tb4Nd2Y5_gen_6107_relaxed__1,7.5,3.2015621187164243
CrystalLLM-with-sg,formula_Tb2Ho3ScS6_gen_11377_relaxed__1_relaxed.cif,-0.0026031882,-1.3358137401867989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ho3ScS6_gen_11377_relaxed__1_relaxed.cif,-1.4860291,Tb2Ho3ScS6_gen_11377_relaxed__1,5.75,0.4330127018922193
CrystalLLM-with-sg,formula_Tb6Tl2Ir_gen_9011_relaxed__1_relaxed.cif,-0.0007991567,-5.053027628902866e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Tl2Ir_gen_9011_relaxed__1_relaxed.cif,-0.44878793,Tb6Tl2Ir_gen_9011_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_TlGaBr3_gen_4442_relaxed__1_relaxed.cif,0.99765205,-4.658510228312041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlGaBr3_gen_4442_relaxed__1_relaxed.cif,-1.1394289,TlGaBr3_gen_4442_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_Tl3Cu3(AgCl6)2_gen_10359_relaxed__1_relaxed.cif,1.0014769,-0.2134646045732741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Cu3(AgCl6)2_gen_10359_relaxed__1_relaxed.cif,-1.0454991,Tl3Cu3(AgCl6)2_gen_10359_relaxed__1,2.3157894736842106,1.5235910343294872
CrystalLLM-with-sg,formula_TbPrCd_gen_10755_relaxed__1_relaxed.cif,-0.0008914545,-5.55534061539275e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPrCd_gen_10755_relaxed__1_relaxed.cif,-0.23357904,TbPrCd_gen_10755_relaxed__1,6.666666666666667,1.885618083164127
CrystalLLM-with-sg,formula_TbNd2(TlTe2)3_gen_3821_relaxed__1_relaxed.cif,0.0013840608,-2.201174887536304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd2(TlTe2)3_gen_3821_relaxed__1_relaxed.cif,-1.3014792,TbNd2(TlTe2)3_gen_3821_relaxed__1,5.714285714285714,1.2777531299998797
CrystalLLM-with-sg,formula_TbDyTl4_gen_10189_relaxed__1_relaxed.cif,-0.00022576004,-1.483867984470129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyTl4_gen_10189_relaxed__1_relaxed.cif,-0.3096244,TbDyTl4_gen_10189_relaxed__1,4.571428571428571,1.178030178747903
CrystalLLM-with-sg,formula_Ti(MnPd4)2_gen_4627_relaxed__1_relaxed.cif,-2.8461218e-05,-1.193309104861384e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti(MnPd4)2_gen_4627_relaxed__1_relaxed.cif,-0.46026143,Ti(MnPd4)2_gen_4627_relaxed__1,9.333333333333334,0.9428090415820632
CrystalLLM-with-sg,formula_TlHgSe2_gen_10873_relaxed__1_relaxed.cif,0.99812996,-2.453945093589779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlHgSe2_gen_10873_relaxed__1_relaxed.cif,-0.17551596,TlHgSe2_gen_10873_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Ti4Al5B2MoIr8_gen_3444_relaxed__1_relaxed.cif,-0.0004243031,-0.090505340023965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti4Al5B2MoIr8_gen_3444_relaxed__1_relaxed.cif,-0.5968675,Ti4Al5B2MoIr8_gen_3444_relaxed__1,3.5555555555555554,1.7391639824998364
CrystalLLM-with-sg,formula_Tb4Nd2Sm2Dy_gen_5384_relaxed__1_relaxed.cif,-0.00077966973,-0.6169101586591175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Nd2Sm2Dy_gen_5384_relaxed__1_relaxed.cif,0.120823175,Tb4Nd2Sm2Dy_gen_5384_relaxed__1,7.222222222222222,0.7856742013183862
CrystalLLM-with-sg,formula_Tb2RhAu_gen_9692_relaxed__1_relaxed.cif,-0.0010255203,-0.970431104092974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2RhAu_gen_9692_relaxed__1_relaxed.cif,-0.885002,Tb2RhAu_gen_9692_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbSmRuPb_gen_2037_relaxed__1_relaxed.cif,-0.0002769567,-2.055161327409621,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSmRuPb_gen_2037_relaxed__1_relaxed.cif,-0.20388545,TbSmRuPb_gen_2037_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_TbEr2Zr_gen_10960_relaxed__1_relaxed.cif,-9.684265e-05,-1.8887463832024456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEr2Zr_gen_10960_relaxed__1_relaxed.cif,0.31663352,TbEr2Zr_gen_10960_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Ti2VPd_gen_7237_relaxed__1_relaxed.cif,-0.0007964894,-6.6903104162068345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2VPd_gen_7237_relaxed__1_relaxed.cif,0.91590214,Ti2VPd_gen_7237_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb2PrMgN_gen_4328_relaxed__1_relaxed.cif,-0.0033123642,-3.398979806042346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PrMgN_gen_4328_relaxed__1_relaxed.cif,-0.50003093,Tb2PrMgN_gen_4328_relaxed__1,5.5,1.5
CrystalLLM-with-sg,formula_Tb2P2Ru2C_gen_4263_relaxed__1_relaxed.cif,0.0052073225,-9.149266812514307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2P2Ru2C_gen_4263_relaxed__1_relaxed.cif,-0.17068474,Tb2P2Ru2C_gen_4263_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Tl2Cu(SbS2)3_gen_8057_relaxed__1_relaxed.cif,1.0008599,-0.182936517128115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Cu(SbS2)3_gen_8057_relaxed__1_relaxed.cif,-0.5395219,Tl2Cu(SbS2)3_gen_8057_relaxed__1,2.1538461538461537,0.7692307692307693
CrystalLLM-with-sg,formula_TbHoPd6_gen_773_relaxed__1_relaxed.cif,-0.000752341,-9.964960562286117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHoPd6_gen_773_relaxed__1_relaxed.cif,-0.9031831,TbHoPd6_gen_773_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ti2Ga7Pd_gen_10038_relaxed__1_relaxed.cif,-4.977733e-05,-0.0639188874426073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Ga7Pd_gen_10038_relaxed__1_relaxed.cif,-0.40928376,Ti2Ga7Pd_gen_10038_relaxed__1,5.571428571428571,2.258769757263128
CrystalLLM-with-sg,formula_TlBr3_gen_4541_relaxed__1_relaxed.cif,0.99744165,-8.87572356931738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlBr3_gen_4541_relaxed__1_relaxed.cif,-0.6534012,TlBr3_gen_4541_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Ti3PtN_gen_1155_relaxed__1_relaxed.cif,-0.0015325174,-3.327804674734677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3PtN_gen_1155_relaxed__1_relaxed.cif,-1.2555438,Ti3PtN_gen_1155_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_TlCd4Pb_gen_7107_relaxed__1_relaxed.cif,-2.2295862e-05,-0.4279941312018376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd4Pb_gen_7107_relaxed__1_relaxed.cif,-0.0034428686,TlCd4Pb_gen_7107_relaxed__1,9.333333333333334,1.699673171197595
CrystalLLM-with-sg,formula_Tb5Ho5Al_gen_11654_relaxed__1_relaxed.cif,-0.00016701967,-8.136373806388263e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Ho5Al_gen_11654_relaxed__1_relaxed.cif,-0.3577561,Tb5Ho5Al_gen_11654_relaxed__1,4.222222222222222,1.4740554623801776
CrystalLLM-with-sg,formula_TiNi2(AgS3)2_gen_10651_relaxed__1_relaxed.cif,-0.0008133501,-1.0561824547894314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNi2(AgS3)2_gen_10651_relaxed__1_relaxed.cif,-1.0133948,TiNi2(AgS3)2_gen_10651_relaxed__1,3.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_TiMo3_gen_6587_relaxed__1_relaxed.cif,2.5466084e-05,-4.770356940700715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiMo3_gen_6587_relaxed__1_relaxed.cif,-0.05788286,TiMo3_gen_6587_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Tl5Pb3_gen_2834_relaxed__1_relaxed.cif,-0.00022844598,-0.4902916664763557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5Pb3_gen_2834_relaxed__1_relaxed.cif,0.07798201,Tl5Pb3_gen_2834_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_Tb3HoTe4_gen_3413_relaxed__1_relaxed.cif,0.00046646595,-9.314520173715728e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3HoTe4_gen_3413_relaxed__1_relaxed.cif,-1.6573824,Tb3HoTe4_gen_3413_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_Tb2Co2Cu_gen_10929_relaxed__1_relaxed.cif,-0.0011195503,-0.9242394695179872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Co2Cu_gen_10929_relaxed__1_relaxed.cif,-0.19941789,Tb2Co2Cu_gen_10929_relaxed__1,3.6,2.2449944320643644
CrystalLLM-with-sg,formula_Tb2DyMgAg4_gen_8487_relaxed__1_relaxed.cif,-0.0009801462,-1.194187899427419e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2DyMgAg4_gen_8487_relaxed__1_relaxed.cif,-0.26238215,Tb2DyMgAg4_gen_8487_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2Ge7Pd_gen_5744_relaxed__1_relaxed.cif,-0.0005206689,-2.1982873602601343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ge7Pd_gen_5744_relaxed__1_relaxed.cif,-0.4313953,Tb2Ge7Pd_gen_5744_relaxed__1,4.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_Tb3Tm2Al3_gen_5552_relaxed__1_relaxed.cif,-0.00017692894,-1.3354791498841283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Tm2Al3_gen_5552_relaxed__1_relaxed.cif,-0.25213587,Tb3Tm2Al3_gen_5552_relaxed__1,5.25,2.165063509461097
CrystalLLM-with-sg,formula_Tb2Pr(SmS2)3_gen_8981_relaxed__1_relaxed.cif,-0.00096200407,-8.600919082116284e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Pr(SmS2)3_gen_8981_relaxed__1_relaxed.cif,-1.6257951,Tb2Pr(SmS2)3_gen_8981_relaxed__1,5.75,0.4330127018922193
CrystalLLM-with-sg,formula_Tb2Pd5Rh_gen_604_relaxed__1_relaxed.cif,-0.00075896084,-1.8445284949279448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Pd5Rh_gen_604_relaxed__1_relaxed.cif,0.025198579,Tb2Pd5Rh_gen_604_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_TbCdPd2_gen_8344_relaxed__1_relaxed.cif,-0.0009964444,-2.0358267786342465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCdPd2_gen_8344_relaxed__1_relaxed.cif,-0.6436711,TbCdPd2_gen_8344_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Tl5InPb4_gen_1375_relaxed__1_relaxed.cif,0.0007514581,-4.409695849325589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5InPb4_gen_1375_relaxed__1_relaxed.cif,0.0017596036,Tl5InPb4_gen_1375_relaxed__1,6.9411764705882355,1.7310516434779013
CrystalLLM-with-sg,formula_TbEr2(TlSe2)3_gen_8029_relaxed__1_relaxed.cif,1.0108606,-1.4541999510866326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEr2(TlSe2)3_gen_8029_relaxed__1_relaxed.cif,-1.7128804,TbEr2(TlSe2)3_gen_8029_relaxed__1,4.0,1.8516401995451028
CrystalLLM-with-sg,formula_TiVF6_gen_1319_relaxed__1_relaxed.cif,0.018824542,-5.947166207138361e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiVF6_gen_1319_relaxed__1_relaxed.cif,-3.4199693,TiVF6_gen_1319_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb2In3Cu_gen_7816_relaxed__1_relaxed.cif,-7.715449e-05,-0.0224042639173895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2In3Cu_gen_7816_relaxed__1_relaxed.cif,-0.4232583,Tb2In3Cu_gen_7816_relaxed__1,6.0,3.2145502536643185
CrystalLLM-with-sg,formula_Ti2Nb_gen_9300_relaxed__1_relaxed.cif,-4.942715e-05,-0.1150471017503712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Nb_gen_9300_relaxed__1_relaxed.cif,-0.013236329,Ti2Nb_gen_9300_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ti2PdRh3_gen_9647_relaxed__1_relaxed.cif,-0.0014189146,-1.275961180464881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2PdRh3_gen_9647_relaxed__1_relaxed.cif,-0.620188,Ti2PdRh3_gen_9647_relaxed__1,8.0,2.390457218668787
CrystalLLM-with-sg,formula_Tb9Pr2Y_gen_1428_relaxed__1_relaxed.cif,-0.0008677058,-95.45647988081744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb9Pr2Y_gen_1428_relaxed__1_relaxed.cif,-1.2285041,Tb9Pr2Y_gen_1428_relaxed__1,3.6666666666666665,5.233439489369193
CrystalLLM-with-sg,formula_Tl2Cu3(AgCl4)3_gen_6507_relaxed__1_relaxed.cif,0.99998665,-0.3010532810177118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Cu3(AgCl4)3_gen_6507_relaxed__1_relaxed.cif,-0.9249791,Tl2Cu3(AgCl4)3_gen_6507_relaxed__1,2.388888888888889,1.2533904636309419
CrystalLLM-with-sg,formula_TlCd4In2Hg6Pb5_gen_11498_relaxed__1_relaxed.cif,-0.0016124249,-0.0334429707215308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd4In2Hg6Pb5_gen_11498_relaxed__1_relaxed.cif,-0.04470457,TlCd4In2Hg6Pb5_gen_11498_relaxed__1,5.666666666666667,1.1352924243950933
CrystalLLM-with-sg,formula_Tb3Er2Mg3_gen_4384_relaxed__1_relaxed.cif,-0.0014156476,-1.5419137131676273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Er2Mg3_gen_4384_relaxed__1_relaxed.cif,0.19230086,Tb3Er2Mg3_gen_4384_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb3SNO_gen_11442_relaxed__1_relaxed.cif,0.9994985,-1.5777916877144693e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3SNO_gen_11442_relaxed__1_relaxed.cif,-2.450449,Tb3SNO_gen_11442_relaxed__1,3.5,1.2583057392117916
CrystalLLM-with-sg,formula_TiMnCrGa_gen_3099_relaxed__1_relaxed.cif,0.0008461848,-2.8508597064791084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiMnCrGa_gen_3099_relaxed__1_relaxed.cif,0.9784738,TiMnCrGa_gen_3099_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbCuAs2Au_gen_7109_relaxed__1_relaxed.cif,-0.0004067272,-1.2356092584676803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCuAs2Au_gen_7109_relaxed__1_relaxed.cif,-0.62387794,TbCuAs2Au_gen_7109_relaxed__1,3.2,1.4696938456699067
CrystalLLM-with-sg,formula_Ti4Zn5Ir11_gen_11262_relaxed__1_relaxed.cif,-0.0010633804,-0.0257645980651545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti4Zn5Ir11_gen_11262_relaxed__1_relaxed.cif,-0.5281024,Ti4Zn5Ir11_gen_11262_relaxed__1,7.157894736842105,1.9537590729758514
CrystalLLM-with-sg,formula_Tl9Hg7_gen_2344_relaxed__1_relaxed.cif,-0.00090399384,-0.1001496305053229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl9Hg7_gen_2344_relaxed__1_relaxed.cif,-0.018390268,Tl9Hg7_gen_2344_relaxed__1,8.0625,0.5555121510822243
CrystalLLM-with-sg,formula_Tl2(SbPb3)3_gen_5921_relaxed__1_relaxed.cif,-0.000779219,-0.1047249517201703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2(SbPb3)3_gen_5921_relaxed__1_relaxed.cif,-0.04569128,Tl2(SbPb3)3_gen_5921_relaxed__1,4.5,1.0408329997330663
CrystalLLM-with-sg,formula_TbScRh2_gen_9133_relaxed__1_relaxed.cif,-0.00084940717,-2.0265880167532743e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbScRh2_gen_9133_relaxed__1_relaxed.cif,-0.94208384,TbScRh2_gen_9133_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2HoOs_gen_4633_relaxed__1_relaxed.cif,-0.0017357394,-2.128710534380526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2HoOs_gen_4633_relaxed__1_relaxed.cif,0.7329104,Tb2HoOs_gen_4633_relaxed__1,3.6,0.48989794855663565
CrystalLLM-with-sg,formula_TbDy2Tm5_gen_3817_relaxed__1_relaxed.cif,-0.0017557517,-0.6946683699875025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDy2Tm5_gen_3817_relaxed__1_relaxed.cif,0.032128662,TbDy2Tm5_gen_3817_relaxed__1,6.333333333333333,0.4714045207910316
CrystalLLM-with-sg,formula_Tl7Hg4_gen_5000_relaxed__1_relaxed.cif,-0.00042701513,-0.0101332872546483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl7Hg4_gen_5000_relaxed__1_relaxed.cif,0.022595882,Tl7Hg4_gen_5000_relaxed__1,7.111111111111111,0.9938079899999065
CrystalLLM-with-sg,formula_Tb8HoAsSe9_gen_10035_relaxed__1_relaxed.cif,0.9998642,-0.0521398883415053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8HoAsSe9_gen_10035_relaxed__1_relaxed.cif,-1.9414731,Tb8HoAsSe9_gen_10035_relaxed__1,4.5625,1.0588171466310885
CrystalLLM-with-sg,formula_TbTmCuRh_gen_1034_relaxed__1_relaxed.cif,0.0025470667,-2.785352432047949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmCuRh_gen_1034_relaxed__1_relaxed.cif,0.6282712,TbTmCuRh_gen_1034_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Tl3Pt(OF3)2_gen_10453_relaxed__1_relaxed.cif,0.21272847,-2.2597888975228257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Pt(OF3)2_gen_10453_relaxed__1_relaxed.cif,-1.5704832,Tl3Pt(OF3)2_gen_10453_relaxed__1,2.9166666666666665,1.3819269959814167
CrystalLLM-with-sg,formula_Tb4Sm3Ho_gen_6878_relaxed__1_relaxed.cif,-0.00066027045,-1.6293455525881049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Sm3Ho_gen_6878_relaxed__1_relaxed.cif,0.13972014,Tb4Sm3Ho_gen_6878_relaxed__1,6.571428571428571,1.6781914463529615
CrystalLLM-with-sg,formula_TlHgPb3_gen_6985_relaxed__1_relaxed.cif,-0.0016744211,-3.584482400055037e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlHgPb3_gen_6985_relaxed__1_relaxed.cif,-0.028138235,TlHgPb3_gen_6985_relaxed__1,10.5,0.5
CrystalLLM-with-sg,formula_Tb3Tl2In3_gen_6118_relaxed__1_relaxed.cif,0.00024115667,-0.8687501819699222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Tl2In3_gen_6118_relaxed__1_relaxed.cif,-0.34561267,Tb3Tl2In3_gen_6118_relaxed__1,8.0,2.0
CrystalLLM-with-sg,formula_TbHoAsI2_gen_1064_relaxed__1_relaxed.cif,0.31681845,-0.0481539062199658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHoAsI2_gen_1064_relaxed__1_relaxed.cif,-1.5799273,TbHoAsI2_gen_1064_relaxed__1,4.2,1.4696938456699067
CrystalLLM-with-sg,formula_Tb4Er3Rh4_gen_4575_relaxed__1_relaxed.cif,-0.00066988915,-2.0901000280600432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Er3Rh4_gen_4575_relaxed__1_relaxed.cif,-0.58264804,Tb4Er3Rh4_gen_4575_relaxed__1,2.3333333333333335,0.74535599249993
CrystalLLM-with-sg,formula_Ti2NiB2_gen_4670_relaxed__1_relaxed.cif,-0.0012255311,-2.88491518633829e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2NiB2_gen_4670_relaxed__1_relaxed.cif,-0.7569934,Ti2NiB2_gen_4670_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Tb2Sm6DyHo3_gen_7601_relaxed__1_relaxed.cif,-0.00068299845,-0.5064354380185571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Sm6DyHo3_gen_7601_relaxed__1_relaxed.cif,0.06916392,Tb2Sm6DyHo3_gen_7601_relaxed__1,8.444444444444445,1.0657403385139377
CrystalLLM-with-sg,formula_Tl2SnHg2_gen_9163_relaxed__1_relaxed.cif,0.00013586879,-0.039692945497239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2SnHg2_gen_9163_relaxed__1_relaxed.cif,-0.037498593,Tl2SnHg2_gen_9163_relaxed__1,6.6,2.33238075793812
CrystalLLM-with-sg,formula_TaTe3_gen_5726_relaxed__1_relaxed.cif,0.0011385977,3.025274266189768e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTe3_gen_5726_relaxed__1_relaxed.cif,0.15129131,TaTe3_gen_5726_relaxed__1,4.5,2.598076211353316
CrystalLLM-with-sg,formula_Tb2YTm_gen_10427_relaxed__1_relaxed.cif,-0.0011845417,-0.8286485649545411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2YTm_gen_10427_relaxed__1_relaxed.cif,0.01662001,Tb2YTm_gen_10427_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb4In6NiRh_gen_1540_relaxed__1_relaxed.cif,-0.00031047314,-2.1259865055051934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4In6NiRh_gen_1540_relaxed__1_relaxed.cif,-0.51369846,Tb4In6NiRh_gen_1540_relaxed__1,4.333333333333333,2.924988129130707
CrystalLLM-with-sg,formula_Tl3Hg3Au(SF)4_gen_4238_relaxed__1_relaxed.cif,0.0011868477,-1.9105262939993624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Hg3Au(SF)4_gen_4238_relaxed__1_relaxed.cif,-1.049261,Tl3Hg3Au(SF)4_gen_4238_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Ti2Cu2P3O13_gen_6635_relaxed__1_relaxed.cif,0.00038377196,-0.1803366787863459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Cu2P3O13_gen_6635_relaxed__1_relaxed.cif,-2.2244122,Ti2Cu2P3O13_gen_6635_relaxed__1,1.7647058823529411,1.1129934075543824
CrystalLLM-with-sg,formula_Tl(SnCl3)3_gen_6911_relaxed__1_relaxed.cif,1.0000713,-0.5202548225349526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(SnCl3)3_gen_6911_relaxed__1_relaxed.cif,-1.34377,Tl(SnCl3)3_gen_6911_relaxed__1,2.0,1.2060453783110545
CrystalLLM-with-sg,formula_Tb4Al9Zn4_gen_3610_relaxed__1_relaxed.cif,0.00014419109,-0.974781227628561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Al9Zn4_gen_3610_relaxed__1_relaxed.cif,-0.42683724,Tb4Al9Zn4_gen_3610_relaxed__1,6.3125,2.39057393736316
CrystalLLM-with-sg,formula_TiAlReRh_gen_9957_relaxed__1_relaxed.cif,-4.0724874e-05,-4.189690354737205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiAlReRh_gen_9957_relaxed__1_relaxed.cif,0.23984453,TiAlReRh_gen_9957_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb2TlF8_gen_9182_relaxed__1_relaxed.cif,0.0023021773,-2.078837126390284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2TlF8_gen_9182_relaxed__1_relaxed.cif,-2.4546864,Tb2TlF8_gen_9182_relaxed__1,2.75,1.479019945774904
CrystalLLM-with-sg,formula_Ti3Ga5Fe2_gen_10964_relaxed__1_relaxed.cif,-0.00043558702,-1.85484884144903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3Ga5Fe2_gen_10964_relaxed__1_relaxed.cif,-0.41826943,Ti3Ga5Fe2_gen_10964_relaxed__1,7.4,1.9078784028338913
CrystalLLM-with-sg,formula_Tl7In3Au2_gen_538_relaxed__1_relaxed.cif,-0.00022640452,-0.3156984169169143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl7In3Au2_gen_538_relaxed__1_relaxed.cif,-0.047631964,Tl7In3Au2_gen_538_relaxed__1,2.8333333333333335,1.674979270186815
CrystalLLM-with-sg,formula_Tb6Nd3SmHo2_gen_4256_relaxed__1_relaxed.cif,-0.00044517964,-2.175029300426384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Nd3SmHo2_gen_4256_relaxed__1_relaxed.cif,0.5489415,Tb6Nd3SmHo2_gen_4256_relaxed__1,4.0,1.6733200530681511
CrystalLLM-with-sg,formula_TiNbMo4_gen_2332_relaxed__1_relaxed.cif,0.0006153099,-1.523445519426931e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNbMo4_gen_2332_relaxed__1_relaxed.cif,0.25158295,TiNbMo4_gen_2332_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Tb(GaAu)3_gen_4614_relaxed__1_relaxed.cif,0.00034554675,-0.7739514198584441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(GaAu)3_gen_4614_relaxed__1_relaxed.cif,-0.5231344,Tb(GaAu)3_gen_4614_relaxed__1,4.615384615384615,2.588092898655496
CrystalLLM-with-sg,formula_Tb2YLu_gen_8716_relaxed__1_relaxed.cif,-0.00037239492,-0.8362148730359228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2YLu_gen_8716_relaxed__1_relaxed.cif,0.012177184,Tb2YLu_gen_8716_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb9Mg2_gen_5460_relaxed__1_relaxed.cif,-0.0012680441,-1.9466084100004264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb9Mg2_gen_5460_relaxed__1_relaxed.cif,0.012698621,Tb9Mg2_gen_5460_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb2TmIn5_gen_2974_relaxed__1_relaxed.cif,0.00066748634,-0.0151999529800101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2TmIn5_gen_2974_relaxed__1_relaxed.cif,-0.40881342,Tb2TmIn5_gen_2974_relaxed__1,11.666666666666666,0.7453559924999299
CrystalLLM-with-sg,formula_Tl9In3Hg4_gen_11035_relaxed__1_relaxed.cif,-0.0009492934,-0.0854241627317982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl9In3Hg4_gen_11035_relaxed__1_relaxed.cif,-0.011623442,Tl9In3Hg4_gen_11035_relaxed__1,7.285714285714286,1.0973065354098013
CrystalLLM-with-sg,formula_TbHo2_gen_4727_relaxed__1_relaxed.cif,-0.0007570237,-1.856460278059164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo2_gen_4727_relaxed__1_relaxed.cif,0.033224806,TbHo2_gen_4727_relaxed__1,10.4,1.4966629547095764
CrystalLLM-with-sg,formula_Tl2CdIn4Hg3_gen_6284_relaxed__1_relaxed.cif,-0.0019303709,-0.0193917298061136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2CdIn4Hg3_gen_6284_relaxed__1_relaxed.cif,-0.031211883,Tl2CdIn4Hg3_gen_6284_relaxed__1,7.545454545454546,0.655554777357089
CrystalLLM-with-sg,formula_Tl3Ag2Bi2AsS8_gen_11692_relaxed__1_relaxed.cif,1.0014173,-0.2528297254976074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Ag2Bi2AsS8_gen_11692_relaxed__1_relaxed.cif,-0.37492126,Tl3Ag2Bi2AsS8_gen_11692_relaxed__1,2.1333333333333333,1.454494948618095
CrystalLLM-with-sg,formula_Tb4ErBi5_gen_5383_relaxed__1_relaxed.cif,-0.00028537586,-0.6812976984554944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4ErBi5_gen_5383_relaxed__1_relaxed.cif,-0.68555284,Tb4ErBi5_gen_5383_relaxed__1,4.0,2.1213203435596424
CrystalLLM-with-sg,formula_TbNi3H2_gen_3636_relaxed__1_relaxed.cif,-0.0020128228,-2.594127603166465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNi3H2_gen_3636_relaxed__1_relaxed.cif,-0.6097412,TbNi3H2_gen_3636_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Tb3Ho2ZrAs6_gen_10705_relaxed__1_relaxed.cif,1.001475,-3.8825678164051936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Ho2ZrAs6_gen_10705_relaxed__1_relaxed.cif,-1.185886,Tb3Ho2ZrAs6_gen_10705_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_Tb3MgZr2_gen_8412_relaxed__1_relaxed.cif,-0.00072010607,-2.3575860683639527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3MgZr2_gen_8412_relaxed__1_relaxed.cif,0.26002395,Tb3MgZr2_gen_8412_relaxed__1,8.666666666666666,1.7950549357115013
CrystalLLM-with-sg,formula_Tb2DyTl_gen_239_relaxed__1_relaxed.cif,-0.0010179467,-1.465000690437368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2DyTl_gen_239_relaxed__1_relaxed.cif,-0.08937883,Tb2DyTl_gen_239_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_TiInCuS4_gen_11935_relaxed__1_relaxed.cif,0.9986762,-2.978320887231785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiInCuS4_gen_11935_relaxed__1_relaxed.cif,-1.0344373,TiInCuS4_gen_11935_relaxed__1,2.8,1.9390719429665315
CrystalLLM-with-sg,formula_Te3(SeBr4)2_gen_656_relaxed__1_relaxed.cif,0.99764335,-0.0800395417476392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te3(SeBr4)2_gen_656_relaxed__1_relaxed.cif,-0.66453636,Te3(SeBr4)2_gen_656_relaxed__1,1.3636363636363635,0.4810456929208347
CrystalLLM-with-sg,formula_TbY3TmSc_gen_166_relaxed__1_relaxed.cif,-0.001142323,-0.0903525053422678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY3TmSc_gen_166_relaxed__1_relaxed.cif,0.060789064,TbY3TmSc_gen_166_relaxed__1,7.428571428571429,0.7284313590846835
CrystalLLM-with-sg,formula_TbMgCuPd_gen_7328_relaxed__1_relaxed.cif,-0.0015591569,-3.718381669743947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMgCuPd_gen_7328_relaxed__1_relaxed.cif,1.092396,TbMgCuPd_gen_7328_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_TaNb2V_gen_1009_relaxed__1_relaxed.cif,0.0012540035,-6.201497613057697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNb2V_gen_1009_relaxed__1_relaxed.cif,1.0222651,TaNb2V_gen_1009_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ti3Ni5_gen_6685_relaxed__1_relaxed.cif,-0.0005987175,-5.310587396331908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3Ni5_gen_6685_relaxed__1_relaxed.cif,0.1970149,Ti3Ni5_gen_6685_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_Tl4Cd_gen_8205_relaxed__1_relaxed.cif,-0.0021682978,-1.0947981893183605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4Cd_gen_8205_relaxed__1_relaxed.cif,-0.038225323,Tl4Cd_gen_8205_relaxed__1,5.6,0.7999999999999999
CrystalLLM-with-sg,formula_Tl2SnPb_gen_8578_relaxed__1_relaxed.cif,0.000101137906,-1.2983620475237676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2SnPb_gen_8578_relaxed__1_relaxed.cif,0.07226838,Tl2SnPb_gen_8578_relaxed__1,5.6,2.8705400188814645
CrystalLLM-with-sg,formula_TbDyGeSe_gen_5038_relaxed__1_relaxed.cif,0.99645495,-2.0247393938554765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyGeSe_gen_5038_relaxed__1_relaxed.cif,-0.80025756,TbDyGeSe_gen_5038_relaxed__1,3.25,2.48746859276655
CrystalLLM-with-sg,formula_Tb4Cd_gen_2406_relaxed__1_relaxed.cif,-0.0015863627,-0.0451555150247334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Cd_gen_2406_relaxed__1_relaxed.cif,-0.2128442,Tb4Cd_gen_2406_relaxed__1,6.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_TbTmPd_gen_4009_relaxed__1_relaxed.cif,-0.000140246,-0.0283086419635797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTmPd_gen_4009_relaxed__1_relaxed.cif,-0.6711793,TbTmPd_gen_4009_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_TaPd_gen_8663_relaxed__1_relaxed.cif,-0.00019902363,-8.236180297160165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaPd_gen_8663_relaxed__1_relaxed.cif,-0.3860091,TaPd_gen_8663_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl2Pd_gen_4225_relaxed__1_relaxed.cif,-0.00090748444,-0.633741005346531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Pd_gen_4225_relaxed__1_relaxed.cif,-0.017444044,Tl2Pd_gen_4225_relaxed__1,5.0,2.886751345948129
CrystalLLM-with-sg,formula_Ti3Nb2Tl_gen_11009_relaxed__1_relaxed.cif,0.00010897964,-7.246498078711999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti3Nb2Tl_gen_11009_relaxed__1_relaxed.cif,0.086076066,Ti3Nb2Tl_gen_11009_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb4Pr3ErTe8_gen_8543_relaxed__1_relaxed.cif,2.3763627e-05,-7.956501253265565e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Pr3ErTe8_gen_8543_relaxed__1_relaxed.cif,-1.3881595,Tb4Pr3ErTe8_gen_8543_relaxed__1,4.222222222222222,2.096440251568134
CrystalLLM-with-sg,formula_Tb2AlAu_gen_9327_relaxed__1_relaxed.cif,-0.00016349554,-1.1890055231595784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2AlAu_gen_9327_relaxed__1_relaxed.cif,-0.6583818,Tb2AlAu_gen_9327_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbCuSi2Rh_gen_8323_relaxed__1_relaxed.cif,-0.0008730665,-2.10077544909486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCuSi2Rh_gen_8323_relaxed__1_relaxed.cif,-0.5310066,TbCuSi2Rh_gen_8323_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbSmSc2_gen_11689_relaxed__1_relaxed.cif,-0.0012100823,-2.34767394092231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSmSc2_gen_11689_relaxed__1_relaxed.cif,0.48133335,TbSmSc2_gen_11689_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb13Ga3_gen_3619_relaxed__1_relaxed.cif,-0.0014423467,-0.2812435725900878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb13Ga3_gen_3619_relaxed__1_relaxed.cif,-0.49567613,Tb13Ga3_gen_3619_relaxed__1,4.8,2.1969676071045443
CrystalLLM-with-sg,formula_Tb2Nd4YTm2_gen_7992_relaxed__1_relaxed.cif,-0.0008648634,-1.481100898453127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Nd4YTm2_gen_7992_relaxed__1_relaxed.cif,0.5102211,Tb2Nd4YTm2_gen_7992_relaxed__1,3.2,1.469693845669907
CrystalLLM-with-sg,formula_Ti(MnS2)2_gen_10872_relaxed__1_relaxed.cif,-0.00055434555,-0.2049308835228855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti(MnS2)2_gen_10872_relaxed__1_relaxed.cif,-1.2884,Ti(MnS2)2_gen_10872_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_TbY(Ho3Er2)2_gen_11283_relaxed__1_relaxed.cif,-0.0011146069,-0.0170530371815076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbY(Ho3Er2)2_gen_11283_relaxed__1_relaxed.cif,0.050111994,TbY(Ho3Er2)2_gen_11283_relaxed__1,6.571428571428571,1.9166296949998198
CrystalLLM-with-sg,formula_Tb2Ga2Cu_gen_523_relaxed__1_relaxed.cif,-0.0014268756,-1.2200527166491598e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ga2Cu_gen_523_relaxed__1_relaxed.cif,-0.5406722,Tb2Ga2Cu_gen_523_relaxed__1,5.2,1.9390719429665317
CrystalLLM-with-sg,formula_TbCuAs2_gen_7209_relaxed__1_relaxed.cif,-0.0010952726,-2.1005506495139223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCuAs2_gen_7209_relaxed__1_relaxed.cif,-0.5744734,TbCuAs2_gen_7209_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_TlH4F7_gen_10974_relaxed__1_relaxed.cif,1.0007546,-20.517853321367447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlH4F7_gen_10974_relaxed__1_relaxed.cif,-1.7228286,TlH4F7_gen_10974_relaxed__1,2.0,1.1952286093343936
CrystalLLM-with-sg,formula_Tb(GePd)2_gen_10568_relaxed__1_relaxed.cif,0.00014953315,-7.988614067343956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(GePd)2_gen_10568_relaxed__1_relaxed.cif,-0.8046925,Tb(GePd)2_gen_10568_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Tl4H5O7_gen_2758_relaxed__1_relaxed.cif,0.9988984,-0.1174450384397302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4H5O7_gen_2758_relaxed__1_relaxed.cif,-0.8819958,Tl4H5O7_gen_2758_relaxed__1,1.2777777777777777,0.558326423395605
CrystalLLM-with-sg,formula_Tb7Y4Pb_gen_3220_relaxed__1_relaxed.cif,-0.00045257062,-0.0505556275909494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb7Y4Pb_gen_3220_relaxed__1_relaxed.cif,-0.12361278,Tb7Y4Pb_gen_3220_relaxed__1,6.666666666666667,2.211083193570267
CrystalLLM-with-sg,formula_Tb5SmZn3Co4_gen_9433_relaxed__1_relaxed.cif,-0.00205094,-0.1589246613410723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5SmZn3Co4_gen_9433_relaxed__1_relaxed.cif,-0.2705671,Tb5SmZn3Co4_gen_9433_relaxed__1,2.4444444444444446,1.4989708403591155
CrystalLLM-with-sg,formula_Tl3Pb_gen_8110_relaxed__1_relaxed.cif,-0.002176337,-0.6182995127676305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3Pb_gen_8110_relaxed__1_relaxed.cif,0.06453654,Tl3Pb_gen_8110_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ti2Nb2In_gen_6117_relaxed__1_relaxed.cif,-0.0001324676,-0.0345797386643168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Nb2In_gen_6117_relaxed__1_relaxed.cif,-0.113355935,Ti2Nb2In_gen_6117_relaxed__1,9.0,2.0
CrystalLLM-with-sg,formula_TlGaSe2_gen_2903_relaxed__1_relaxed.cif,0.9988105,-0.0714001105823338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlGaSe2_gen_2903_relaxed__1_relaxed.cif,-0.6440387,TlGaSe2_gen_2903_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_Tb2GaPd2_gen_9440_relaxed__1_relaxed.cif,0.00084478036,-2.352265896261438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2GaPd2_gen_9440_relaxed__1_relaxed.cif,-0.02823545,Tb2GaPd2_gen_9440_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_TbLuZn2_gen_11424_relaxed__1_relaxed.cif,-0.0012064017,-2.3820062563172675,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbLuZn2_gen_11424_relaxed__1_relaxed.cif,-0.2203224,TbLuZn2_gen_11424_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Tb7Pr2Tm7_gen_3327_relaxed__1_relaxed.cif,-0.0011644587,-0.0054729516089813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb7Pr2Tm7_gen_3327_relaxed__1_relaxed.cif,0.12281591,Tb7Pr2Tm7_gen_3327_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_TbPr2Tl_gen_28_relaxed__1_relaxed.cif,-0.0007587075,-0.03312845170491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPr2Tl_gen_28_relaxed__1_relaxed.cif,-0.20086809,TbPr2Tl_gen_28_relaxed__1,5.5,3.2015621187164243
CrystalLLM-with-sg,formula_Tb6Pr3Dy2In_gen_3516_relaxed__1_relaxed.cif,0.0009000078,-0.759973562672474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Pr3Dy2In_gen_3516_relaxed__1_relaxed.cif,-0.45038742,Tb6Pr3Dy2In_gen_3516_relaxed__1,7.75,1.0897247358851685
CrystalLLM-with-sg,formula_Tb4Sm2HoTm_gen_3585_relaxed__1_relaxed.cif,-0.0006396696,-2.3865561686142547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Sm2HoTm_gen_3585_relaxed__1_relaxed.cif,1.2959299,Tb4Sm2HoTm_gen_3585_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_TbCeRu_gen_6457_relaxed__1_relaxed.cif,-0.0007458925,-0.6735721739112362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCeRu_gen_6457_relaxed__1_relaxed.cif,-0.40409946,TbCeRu_gen_6457_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_TiNb(BiO3)2_gen_7346_relaxed__1_relaxed.cif,0.9995724,-1.126351332250639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNb(BiO3)2_gen_7346_relaxed__1_relaxed.cif,-2.3957467,TiNb(BiO3)2_gen_7346_relaxed__1,2.4,1.019803902718557
CrystalLLM-with-sg,formula_TbSm3TmSc_gen_5169_relaxed__1_relaxed.cif,-0.00047577173,-0.2468604065134311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSm3TmSc_gen_5169_relaxed__1_relaxed.cif,0.019381955,TbSm3TmSc_gen_5169_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tb8TePbO8_gen_6320_relaxed__1_relaxed.cif,0.0046538413,-0.2047538967931942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8TePbO8_gen_6320_relaxed__1_relaxed.cif,-3.1345599,Tb8TePbO8_gen_6320_relaxed__1,3.375,0.7806247497997998
CrystalLLM-with-sg,formula_TbHo3Tl4_gen_1889_relaxed__1_relaxed.cif,-2.0962209e-05,2.8694478634531564e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo3Tl4_gen_1889_relaxed__1_relaxed.cif,-0.3329907,TbHo3Tl4_gen_1889_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbYHg2_gen_9128_relaxed__1_relaxed.cif,-0.0016985647,-1.8089729254288045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbYHg2_gen_9128_relaxed__1_relaxed.cif,-0.34170026,TbYHg2_gen_9128_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_Tb2ErAlO_gen_11735_relaxed__1_relaxed.cif,0.0008649342,-9.453903294967866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2ErAlO_gen_11735_relaxed__1_relaxed.cif,-3.4568152,Tb2ErAlO_gen_11735_relaxed__1,3.6,1.9078784028338915
CrystalLLM-with-sg,formula_Tb6AsAuSe4_gen_7122_relaxed__1_relaxed.cif,-8.133799e-05,-1.2183498461557487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6AsAuSe4_gen_7122_relaxed__1_relaxed.cif,-1.46051,Tb6AsAuSe4_gen_7122_relaxed__1,4.0,1.5275252316519468
CrystalLLM-with-sg,formula_TbCe(SiNi)2_gen_1572_relaxed__1_relaxed.cif,-0.0002828464,-1.5895120211819249e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCe(SiNi)2_gen_1572_relaxed__1_relaxed.cif,-0.812152,TbCe(SiNi)2_gen_1572_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ti2Ni2HPd2_gen_4884_relaxed__1_relaxed.cif,-0.00032564998,-0.1485878260685215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Ni2HPd2_gen_4884_relaxed__1_relaxed.cif,-0.43184435,Ti2Ni2HPd2_gen_4884_relaxed__1,3.6666666666666665,3.1446603773522015
CrystalLLM-with-sg,formula_Tl6Cd2F11_gen_11877_relaxed__1_relaxed.cif,0.99875486,-0.2402641081955956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl6Cd2F11_gen_11877_relaxed__1_relaxed.cif,-2.1416843,Tl6Cd2F11_gen_11877_relaxed__1,2.75,1.0897247358851685
CrystalLLM-with-sg,formula_TbSm2Mg5_gen_6197_relaxed__1_relaxed.cif,-0.0005942248,-4.270231621808358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSm2Mg5_gen_6197_relaxed__1_relaxed.cif,0.39831415,TbSm2Mg5_gen_6197_relaxed__1,2.4,1.1135528725660044
CrystalLLM-with-sg,formula_Tb6Y3Ho2_gen_823_relaxed__1_relaxed.cif,-0.0009592138,-1.8306630009823968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6Y3Ho2_gen_823_relaxed__1_relaxed.cif,0.1214062,Tb6Y3Ho2_gen_823_relaxed__1,7.333333333333333,1.4907119849998598
CrystalLLM-with-sg,formula_TbSm3YEr_gen_8851_relaxed__1_relaxed.cif,-0.0008668043,-1.7574208297663825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSm3YEr_gen_8851_relaxed__1_relaxed.cif,0.035017893,TbSm3YEr_gen_8851_relaxed__1,10.0,3.5355339059327378
CrystalLLM-with-sg,formula_TiCrOsW_gen_2989_relaxed__1_relaxed.cif,-0.0015442967,-5.915223251950143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCrOsW_gen_2989_relaxed__1_relaxed.cif,0.78008556,TiCrOsW_gen_2989_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb2ScAg_gen_7281_relaxed__1_relaxed.cif,-0.00080288947,-0.6826080181065811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2ScAg_gen_7281_relaxed__1_relaxed.cif,-0.16119087,Tb2ScAg_gen_7281_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbNd(HoAs2)2_gen_9612_relaxed__1_relaxed.cif,-0.0022181869,-1.200367997475883e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNd(HoAs2)2_gen_9612_relaxed__1_relaxed.cif,-1.5048015,TbNd(HoAs2)2_gen_9612_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbHo3(Tm3Sc)2_gen_299_relaxed__1_relaxed.cif,-0.0008942522,-1.6032726012166525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHo3(Tm3Sc)2_gen_299_relaxed__1_relaxed.cif,0.76409984,TbHo3(Tm3Sc)2_gen_299_relaxed__1,4.0,2.5298221281347035
CrystalLLM-with-sg,formula_TeW5Se6_gen_8723_relaxed__1_relaxed.cif,-0.0006522797,-4.280758527435607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TeW5Se6_gen_8723_relaxed__1_relaxed.cif,-0.116666436,TeW5Se6_gen_8723_relaxed__1,4.666666666666667,1.3743685418725535
CrystalLLM-with-sg,formula_Ti2NbW_gen_10818_relaxed__1_relaxed.cif,1.3079494e-05,-0.9287328063792224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2NbW_gen_10818_relaxed__1_relaxed.cif,-0.103911534,Ti2NbW_gen_10818_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbEr2Co_gen_2536_relaxed__1_relaxed.cif,-0.0010498166,-0.9262557958109552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEr2Co_gen_2536_relaxed__1_relaxed.cif,-0.14924961,TbEr2Co_gen_2536_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Tb3Ga3Cu2_gen_6631_relaxed__1_relaxed.cif,-0.00074165687,-1.9673908294493656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Ga3Cu2_gen_6631_relaxed__1_relaxed.cif,-0.54995203,Tb3Ga3Cu2_gen_6631_relaxed__1,6.25,2.384848003542364
CrystalLLM-with-sg,formula_Tb2CoCl_gen_7971_relaxed__1_relaxed.cif,-0.0004317984,-1.0150459070344382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CoCl_gen_7971_relaxed__1_relaxed.cif,-1.1376526,Tb2CoCl_gen_7971_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Tl(AgAu)2_gen_9152_relaxed__1_relaxed.cif,0.00024838,-0.1429340022160438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(AgAu)2_gen_9152_relaxed__1_relaxed.cif,0.0067069232,Tl(AgAu)2_gen_9152_relaxed__1,8.0,1.0954451150103321
CrystalLLM-with-sg,formula_TaPdAu_gen_1276_relaxed__1_relaxed.cif,-0.0002482161,-0.9445654253552852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaPdAu_gen_1276_relaxed__1_relaxed.cif,-0.2903129,TaPdAu_gen_1276_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_TiCrIrOs_gen_3363_relaxed__1_relaxed.cif,-0.00087310374,-5.578998183776879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCrIrOs_gen_3363_relaxed__1_relaxed.cif,0.7644727,TiCrIrOs_gen_3363_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_TlGaBiAu_gen_7337_relaxed__1_relaxed.cif,-0.0011334233,-1.210401886564876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlGaBiAu_gen_7337_relaxed__1_relaxed.cif,0.090083286,TlGaBiAu_gen_7337_relaxed__1,1.75,1.299038105676658
CrystalLLM-with-sg,formula_Tl4O3F5_gen_7473_relaxed__1_relaxed.cif,0.0011852235,-3.424198151404065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4O3F5_gen_7473_relaxed__1_relaxed.cif,-1.8178585,Tl4O3F5_gen_7473_relaxed__1,3.090909090909091,1.6211413181933645
CrystalLLM-with-sg,formula_Tl2RuCl6_gen_7731_relaxed__1_relaxed.cif,0.99466944,-0.2503194140133148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2RuCl6_gen_7731_relaxed__1_relaxed.cif,-1.168424,Tl2RuCl6_gen_7731_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Tb2YHg_gen_1941_relaxed__1_relaxed.cif,-0.0013204776,2.364770349806666e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2YHg_gen_1941_relaxed__1_relaxed.cif,-0.28132585,Tb2YHg_gen_1941_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_TbCe(GeIr)2_gen_9557_relaxed__1_relaxed.cif,-0.00020934641,-1.3706095010952415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCe(GeIr)2_gen_9557_relaxed__1_relaxed.cif,-0.9220196,TbCe(GeIr)2_gen_9557_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_TbLu2Tl_gen_8517_relaxed__1_relaxed.cif,-0.00051143765,-1.410280859022454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbLu2Tl_gen_8517_relaxed__1_relaxed.cif,-0.1014245,TbLu2Tl_gen_8517_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_TbAgPt4_gen_8292_relaxed__1_relaxed.cif,-1.9602478e-05,-1.2956051789906513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbAgPt4_gen_8292_relaxed__1_relaxed.cif,-0.20365053,TbAgPt4_gen_8292_relaxed__1,6.0,2.29128784747792
CrystalLLM-with-sg,formula_Ti2AuN_gen_9696_relaxed__1_relaxed.cif,0.00034482032,-2.850944928966711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2AuN_gen_9696_relaxed__1_relaxed.cif,0.80585575,Ti2AuN_gen_9696_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_TiNiS2_gen_6957_relaxed__1_relaxed.cif,-0.0013211891,-0.1740161245374865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNiS2_gen_6957_relaxed__1_relaxed.cif,-1.249949,TiNiS2_gen_6957_relaxed__1,3.230769230769231,0.9730085108210398
CrystalLLM-with-sg,formula_Tb8Co3Pb_gen_9352_relaxed__1_relaxed.cif,-0.0017904826,-1.9576150533045369e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8Co3Pb_gen_9352_relaxed__1_relaxed.cif,-0.20713905,Tb8Co3Pb_gen_9352_relaxed__1,4.2,2.039607805437114
CrystalLLM-with-sg,formula_Tb2SmBi3_gen_8195_relaxed__1_relaxed.cif,-0.0011190325,-6.710062080149407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2SmBi3_gen_8195_relaxed__1_relaxed.cif,-0.88960934,Tb2SmBi3_gen_8195_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tb3Y6Tm_gen_11493_relaxed__1_relaxed.cif,-0.0011844933,-0.4045035083334929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Y6Tm_gen_11493_relaxed__1_relaxed.cif,0.018648297,Tb3Y6Tm_gen_11493_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbTm5Sb6_gen_1640_relaxed__1_relaxed.cif,-0.0015527271,-1.1783848061435347,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTm5Sb6_gen_1640_relaxed__1_relaxed.cif,-0.9525112,TbTm5Sb6_gen_1640_relaxed__1,5.0,2.5495097567963922
CrystalLLM-with-sg,formula_TbCl2_gen_7713_relaxed__1_relaxed.cif,-0.0016018599,-1.1470405068350524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCl2_gen_7713_relaxed__1_relaxed.cif,-2.491424,TbCl2_gen_7713_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_TiMo5_gen_3291_relaxed__1_relaxed.cif,0.0014918223,-4.74504759935857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiMo5_gen_3291_relaxed__1_relaxed.cif,-0.005197808,TiMo5_gen_3291_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_TbHoMgCu_gen_11072_relaxed__1_relaxed.cif,-0.0006083809,-4.6972000146429264e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbHoMgCu_gen_11072_relaxed__1_relaxed.cif,-0.16089323,TbHoMgCu_gen_11072_relaxed__1,8.25,2.8613807855648994
CrystalLLM-with-sg,formula_Tb2Cd2Hg_gen_3462_relaxed__1_relaxed.cif,-0.0026711896,-0.4394261471813056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Cd2Hg_gen_3462_relaxed__1_relaxed.cif,-0.4211787,Tb2Cd2Hg_gen_3462_relaxed__1,7.6,0.48989794855663554
CrystalLLM-with-sg,formula_TiSnCl6_gen_11147_relaxed__1_relaxed.cif,0.9856632,-3.854401796511058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiSnCl6_gen_11147_relaxed__1_relaxed.cif,-0.7836374,TiSnCl6_gen_11147_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Tl(HgI3)2_gen_6160_relaxed__1_relaxed.cif,0.99689996,-0.5215488019657573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(HgI3)2_gen_6160_relaxed__1_relaxed.cif,-0.4733182,Tl(HgI3)2_gen_6160_relaxed__1,2.3125,1.260890062614501
CrystalLLM-with-sg,formula_Tl8TeSe3_gen_178_relaxed__1_relaxed.cif,0.0018758699,-0.3135879147610083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl8TeSe3_gen_178_relaxed__1_relaxed.cif,-0.24220538,Tl8TeSe3_gen_178_relaxed__1,2.5454545454545454,1.4993111365882401
CrystalLLM-with-sg,formula_TbCuPdAu_gen_9616_relaxed__1_relaxed.cif,0.00064025447,-2.2973016852952224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbCuPdAu_gen_9616_relaxed__1_relaxed.cif,-0.37377173,TbCuPdAu_gen_9616_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Tb5Y11_gen_1846_relaxed__1_relaxed.cif,-0.0008065365,-0.3163816816196005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Y11_gen_1846_relaxed__1_relaxed.cif,0.03261143,Tb5Y11_gen_1846_relaxed__1,8.0,3.1622776601683795
CrystalLLM-with-sg,formula_Tl2In2Hg5Sb_gen_8645_relaxed__1_relaxed.cif,-0.001496695,-0.1293719686295271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2In2Hg5Sb_gen_8645_relaxed__1_relaxed.cif,-0.013481528,Tl2In2Hg5Sb_gen_8645_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_Tb5GaBr6_gen_124_relaxed__1_relaxed.cif,-0.0017798208,-0.5549308856994228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5GaBr6_gen_124_relaxed__1_relaxed.cif,-1.3636111,Tb5GaBr6_gen_124_relaxed__1,4.625,0.9921567416492215
CrystalLLM-with-sg,formula_Tb2ErAg3_gen_421_relaxed__1_relaxed.cif,0.00026631355,-3.274973617375313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2ErAg3_gen_421_relaxed__1_relaxed.cif,-0.25017202,Tb2ErAg3_gen_421_relaxed__1,6.0,2.23606797749979
CrystalLLM-with-sg,formula_TiGeIr2_gen_9366_relaxed__1_relaxed.cif,-0.00029493123,-2.761142913458747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiGeIr2_gen_9366_relaxed__1_relaxed.cif,-0.677055,TiGeIr2_gen_9366_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Tl2InHg2Pb3_gen_7581_relaxed__1_relaxed.cif,-0.0004727356,-0.5257601398775933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2InHg2Pb3_gen_7581_relaxed__1_relaxed.cif,-0.0067067742,Tl2InHg2Pb3_gen_7581_relaxed__1,8.285714285714286,1.9059520091609048
CrystalLLM-with-sg,formula_Ti4HC2N_gen_2899_relaxed__1_relaxed.cif,-0.0018552616,-9.9442671578011e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti4HC2N_gen_2899_relaxed__1_relaxed.cif,-1.08457,Ti4HC2N_gen_2899_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TiCu4Pd2Br11_gen_6568_relaxed__1_relaxed.cif,0.9998485,-0.0631362122154861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiCu4Pd2Br11_gen_6568_relaxed__1_relaxed.cif,-0.7819601,TiCu4Pd2Br11_gen_6568_relaxed__1,3.25,1.3919410907075054
CrystalLLM-with-sg,formula_Tb3Pr2Te_gen_7274_relaxed__1_relaxed.cif,-0.00055063143,-0.039855033952346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Pr2Te_gen_7274_relaxed__1_relaxed.cif,-0.90430665,Tb3Pr2Te_gen_7274_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Tb2InGe2_gen_3685_relaxed__1_relaxed.cif,6.2499195e-05,-2.949202098850149e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2InGe2_gen_3685_relaxed__1_relaxed.cif,-0.7327583,Tb2InGe2_gen_3685_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Tl2Fe3PbO6_gen_5862_relaxed__1_relaxed.cif,0.0027969703,-1.6844389227589032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Fe3PbO6_gen_5862_relaxed__1_relaxed.cif,-1.1737148,Tl2Fe3PbO6_gen_5862_relaxed__1,2.2857142857142856,0.6998542122237652
CrystalLLM-with-sg,formula_Tl2Pb2O3_gen_10326_relaxed__1_relaxed.cif,0.99946284,-11.68762790721154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Pb2O3_gen_10326_relaxed__1_relaxed.cif,-0.9092535,Tl2Pb2O3_gen_10326_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Tb2(Ge2Os)5_gen_8482_relaxed__1_relaxed.cif,0.0008711554,-0.0209946962780399,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2(Ge2Os)5_gen_8482_relaxed__1_relaxed.cif,-0.39014244,Tb2(Ge2Os)5_gen_8482_relaxed__1,4.571428571428571,1.5907898179514348
CrystalLLM-with-sg,formula_Tb2Sn2Rh3_gen_1715_relaxed__1_relaxed.cif,-0.00035046786,-2.489534266195238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Sn2Rh3_gen_1715_relaxed__1_relaxed.cif,-0.5948193,Tb2Sn2Rh3_gen_1715_relaxed__1,4.4,1.854723699099141
CrystalLLM-with-sg,formula_Ti2Co2S3_gen_7288_relaxed__1_relaxed.cif,0.0010035895,-3.6291279245542607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Co2S3_gen_7288_relaxed__1_relaxed.cif,-1.1841921,Ti2Co2S3_gen_7288_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_TlCuBr3_gen_3411_relaxed__1_relaxed.cif,0.9986284,-0.6360312804137733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCuBr3_gen_3411_relaxed__1_relaxed.cif,-0.70472264,TlCuBr3_gen_3411_relaxed__1,2.2,1.6
CrystalLLM-with-sg,formula_Tl(InGa)2_gen_10697_relaxed__1_relaxed.cif,-0.0011011623,-1.3852060905402628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(InGa)2_gen_10697_relaxed__1_relaxed.cif,0.09139007,Tl(InGa)2_gen_10697_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TbPb2_gen_6254_relaxed__1_relaxed.cif,-0.00027014315,-0.088097787074271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPb2_gen_6254_relaxed__1_relaxed.cif,-0.34789586,TbPb2_gen_6254_relaxed__1,10.666666666666666,0.9428090415820634
CrystalLLM-with-sg,formula_TiGaOs2_gen_8935_relaxed__1_relaxed.cif,-0.0024517216,-7.857909484626899e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiGaOs2_gen_8935_relaxed__1_relaxed.cif,-0.45016158,TiGaOs2_gen_8935_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2Er3Tm_gen_2746_relaxed__1_relaxed.cif,-0.0009070635,-0.800082725213075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Er3Tm_gen_2746_relaxed__1_relaxed.cif,0.029529825,Tb2Er3Tm_gen_2746_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-with-sg,formula_TiBePt_gen_4772_relaxed__1_relaxed.cif,-0.0012110546,-2.104765508986286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiBePt_gen_4772_relaxed__1_relaxed.cif,-0.5252616,TiBePt_gen_4772_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Tl2SCl4_gen_10341_relaxed__1_relaxed.cif,0.004530765,-1.093532207209814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2SCl4_gen_10341_relaxed__1_relaxed.cif,-0.83210313,Tl2SCl4_gen_10341_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_TbNiP_gen_2017_relaxed__1_relaxed.cif,-0.0010557398,-0.058258046130149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNiP_gen_2017_relaxed__1_relaxed.cif,-1.2154794,TbNiP_gen_2017_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Tb11(SmIn)2_gen_9543_relaxed__1_relaxed.cif,-0.00018718839,-0.0195061797589655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb11(SmIn)2_gen_9543_relaxed__1_relaxed.cif,-0.30118182,Tb11(SmIn)2_gen_9543_relaxed__1,8.615384615384615,2.434952583283756
CrystalLLM-with-sg,formula_Ti2FeRe_gen_6515_relaxed__1_relaxed.cif,-0.0012478009,-5.7853548756602464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2FeRe_gen_6515_relaxed__1_relaxed.cif,-0.4283219,Ti2FeRe_gen_6515_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ti7Co6P7_gen_11381_relaxed__1_relaxed.cif,-0.0010533929,-0.050923876931574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti7Co6P7_gen_11381_relaxed__1_relaxed.cif,-0.9844184,Ti7Co6P7_gen_11381_relaxed__1,4.529411764705882,1.2422771812907574
CrystalLLM-with-sg,formula_TlCd2In_gen_8507_relaxed__1_relaxed.cif,-0.0022489056,-0.5290780442035203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCd2In_gen_8507_relaxed__1_relaxed.cif,-0.0068560094,TlCd2In_gen_8507_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl2Cu3RhF12_gen_2054_relaxed__1_relaxed.cif,0.002721507,-2.1503361296462744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Cu3RhF12_gen_2054_relaxed__1_relaxed.cif,-1.6058185,Tl2Cu3RhF12_gen_2054_relaxed__1,2.7142857142857144,1.160576914947994
CrystalLLM-with-sg,formula_Tl3RhCl6_gen_4655_relaxed__1_relaxed.cif,0.97727346,-0.2168399781688149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3RhCl6_gen_4655_relaxed__1_relaxed.cif,-1.2029828,Tl3RhCl6_gen_4655_relaxed__1,3.0,2.449489742783178
CrystalLLM-with-sg,formula_TbDyNi_gen_8890_relaxed__1_relaxed.cif,-0.001236584,-0.4672187140876831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyNi_gen_8890_relaxed__1_relaxed.cif,-0.2868622,TbDyNi_gen_8890_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Te2Mo3W3S4_gen_8801_relaxed__1_relaxed.cif,0.42526653,-0.2453213960602885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te2Mo3W3S4_gen_8801_relaxed__1_relaxed.cif,-0.86263514,Te2Mo3W3S4_gen_8801_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Tb2Cd2InO7_gen_802_relaxed__1_relaxed.cif,0.9550636,-1.886383590553196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Cd2InO7_gen_802_relaxed__1_relaxed.cif,-2.2951415,Tb2Cd2InO7_gen_802_relaxed__1,3.3333333333333335,1.1055415967851334
CrystalLLM-with-sg,formula_TiZnCoPt_gen_5621_relaxed__1_relaxed.cif,-0.0005655177,-3.790680332278021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiZnCoPt_gen_5621_relaxed__1_relaxed.cif,-0.07249042,TiZnCoPt_gen_5621_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_TlCuSbS3_gen_6648_relaxed__1_relaxed.cif,1.0033118,-0.4225574131929064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCuSbS3_gen_6648_relaxed__1_relaxed.cif,-0.35559338,TlCuSbS3_gen_6648_relaxed__1,1.8333333333333333,0.372677996249965
CrystalLLM-with-sg,formula_TbDyAl_gen_4802_relaxed__1_relaxed.cif,0.00015072525,-4.436964441010677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyAl_gen_4802_relaxed__1_relaxed.cif,-0.2816467,TbDyAl_gen_4802_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_Tb6AlTl_gen_1066_relaxed__1_relaxed.cif,-0.001269687,-1.0501272074286268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6AlTl_gen_1066_relaxed__1_relaxed.cif,-0.094721,Tb6AlTl_gen_1066_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_TaTiV2Mo2W_gen_8200_relaxed__1_relaxed.cif,-0.00050809607,-1.9644716761446808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaTiV2Mo2W_gen_8200_relaxed__1_relaxed.cif,-0.5011208,TaTiV2Mo2W_gen_8200_relaxed__1,6.333333333333333,2.211083193570267
CrystalLLM-with-sg,formula_Tb2Er3Tm6Tl_gen_9400_relaxed__1_relaxed.cif,-0.0004119426,-4.5694572789476406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Er3Tm6Tl_gen_9400_relaxed__1_relaxed.cif,-0.31075722,Tb2Er3Tm6Tl_gen_9400_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TbErTl_gen_429_relaxed__1_relaxed.cif,0.00011211634,-3.7792247446412483e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbErTl_gen_429_relaxed__1_relaxed.cif,-0.27422723,TbErTl_gen_429_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbGaCo2C_gen_1823_relaxed__1_relaxed.cif,0.00012066215,-2.244669389775712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbGaCo2C_gen_1823_relaxed__1_relaxed.cif,-0.37449342,TbGaCo2C_gen_1823_relaxed__1,2.25,0.4330127018922193
CrystalLLM-with-sg,formula_Ti6BiHN_gen_11462_relaxed__1_relaxed.cif,-0.0010596439,-0.4779386685224405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti6BiHN_gen_11462_relaxed__1_relaxed.cif,-0.7709732,Ti6BiHN_gen_11462_relaxed__1,4.5,3.0413812651491097
CrystalLLM-with-sg,formula_Ti2HgRh_gen_25_relaxed__1_relaxed.cif,-0.00092659146,-9.56882623489583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2HgRh_gen_25_relaxed__1_relaxed.cif,-0.44318172,Ti2HgRh_gen_25_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_Tb2Nd(SmTe2)3_gen_4649_relaxed__1_relaxed.cif,1.000945,-2.391637231930793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Nd(SmTe2)3_gen_4649_relaxed__1_relaxed.cif,-1.3263656,Tb2Nd(SmTe2)3_gen_4649_relaxed__1,2.857142857142857,1.7261494247992246
CrystalLLM-with-sg,formula_Tb3Tm_gen_9395_relaxed__1_relaxed.cif,-0.0012877434,-0.2698098726981552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Tm_gen_9395_relaxed__1_relaxed.cif,0.064557076,Tb3Tm_gen_9395_relaxed__1,7.363636363636363,0.77138921583987
CrystalLLM-with-sg,formula_Tl3InHg2_gen_1486_relaxed__1_relaxed.cif,0.0004897006,-0.3502459222825602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl3InHg2_gen_1486_relaxed__1_relaxed.cif,0.019812569,Tl3InHg2_gen_1486_relaxed__1,10.0,1.5491933384829668
CrystalLLM-with-sg,formula_Tb4NiPd3_gen_5052_relaxed__1_relaxed.cif,-0.0007786527,-1.2498242721532593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4NiPd3_gen_5052_relaxed__1_relaxed.cif,-0.7529665,Tb4NiPd3_gen_5052_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tl(In5Hg4)2_gen_5084_relaxed__1_relaxed.cif,-0.0019201934,-0.1334475959152025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(In5Hg4)2_gen_5084_relaxed__1_relaxed.cif,-0.008023217,Tl(In5Hg4)2_gen_5084_relaxed__1,6.944444444444445,0.8480187512485416
CrystalLLM-with-sg,formula_Te2H3S2Br5_gen_4534_relaxed__1_relaxed.cif,0.9982767,-0.2005931890701554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te2H3S2Br5_gen_4534_relaxed__1_relaxed.cif,-0.47810197,Te2H3S2Br5_gen_4534_relaxed__1,1.6,0.9165151389911681
CrystalLLM-with-sg,formula_TbPr2Er4Tm_gen_9336_relaxed__1_relaxed.cif,-0.0009163916,-7.472622513106585e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPr2Er4Tm_gen_9336_relaxed__1_relaxed.cif,0.027430952,TbPr2Er4Tm_gen_9336_relaxed__1,6.666666666666667,4.189935029992179
CrystalLLM-with-sg,formula_Tb2ZnPd_gen_8162_relaxed__1_relaxed.cif,-0.0007992238,-0.8133759255787693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2ZnPd_gen_8162_relaxed__1_relaxed.cif,-0.6223803,Tb2ZnPd_gen_8162_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2ErLu_gen_10101_relaxed__1_relaxed.cif,-0.00057272613,-0.6575693027052288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2ErLu_gen_10101_relaxed__1_relaxed.cif,0.013544396,Tb2ErLu_gen_10101_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TbInCu_gen_9603_relaxed__1_relaxed.cif,-0.0010515675,-0.4600202856853783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbInCu_gen_9603_relaxed__1_relaxed.cif,-0.36475104,TbInCu_gen_9603_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Ti6Al2Fe_gen_399_relaxed__1_relaxed.cif,-0.0011863038,-1.4448136884276257e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti6Al2Fe_gen_399_relaxed__1_relaxed.cif,-0.31970948,Ti6Al2Fe_gen_399_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_TaSe2_gen_1923_relaxed__1_relaxed.cif,0.0025107823,-0.070270062456781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaSe2_gen_1923_relaxed__1_relaxed.cif,-0.82844377,TaSe2_gen_1923_relaxed__1,3.1333333333333333,1.3097921802925665
CrystalLLM-with-sg,formula_Tb(Zn2Si)2_gen_6280_relaxed__1_relaxed.cif,-0.00027950108,-0.3324609161874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(Zn2Si)2_gen_6280_relaxed__1_relaxed.cif,-0.5261158,Tb(Zn2Si)2_gen_6280_relaxed__1,6.4,0.7999999999999999
CrystalLLM-with-sg,formula_Tb2Sn3Ir2_gen_10438_relaxed__1_relaxed.cif,0.000579454,-1.4851245309296246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Sn3Ir2_gen_10438_relaxed__1_relaxed.cif,-0.5557945,Tb2Sn3Ir2_gen_10438_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_TbEr2HgC_gen_430_relaxed__1_relaxed.cif,-0.0014235079,-0.2877771489614185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEr2HgC_gen_430_relaxed__1_relaxed.cif,-0.37069023,TbEr2HgC_gen_430_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_TbAlZnPt2_gen_7269_relaxed__1_relaxed.cif,0.00032244995,-2.9219490576044693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbAlZnPt2_gen_7269_relaxed__1_relaxed.cif,-0.5081481,TbAlZnPt2_gen_7269_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_Tl12Sn3Sb5_gen_469_relaxed__1_relaxed.cif,0.00020427257,-5.625036645576598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl12Sn3Sb5_gen_469_relaxed__1_relaxed.cif,0.029405385,Tl12Sn3Sb5_gen_469_relaxed__1,6.666666666666667,2.748737083745107
CrystalLLM-with-sg,formula_Tl(CdPb)2_gen_5962_relaxed__1_relaxed.cif,0.00024595857,-1.1083820787909702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(CdPb)2_gen_5962_relaxed__1_relaxed.cif,0.024741903,Tl(CdPb)2_gen_5962_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_TiAlZn2_gen_10499_relaxed__1_relaxed.cif,0.0005297065,-4.922477023851398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiAlZn2_gen_10499_relaxed__1_relaxed.cif,-0.14109793,TiAlZn2_gen_10499_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_TaNiTe4_gen_7278_relaxed__1_relaxed.cif,-0.0009311177,-1.782172592445678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNiTe4_gen_7278_relaxed__1_relaxed.cif,-0.28884196,TaNiTe4_gen_7278_relaxed__1,4.153846153846154,1.9153691689213435
CrystalLLM-with-sg,formula_Tl2CrAgCl6_gen_5046_relaxed__1_relaxed.cif,0.001357004,-0.0292077955308596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2CrAgCl6_gen_5046_relaxed__1_relaxed.cif,-1.2110745,Tl2CrAgCl6_gen_5046_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Tb4BiPbSe2_gen_1110_relaxed__1_relaxed.cif,-0.0009838119,-8.174973487781595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4BiPbSe2_gen_1110_relaxed__1_relaxed.cif,-1.3933166,Tb4BiPbSe2_gen_1110_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_TbAl8Ga3_gen_1270_relaxed__1_relaxed.cif,-0.0003743507,-0.5014003399354696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbAl8Ga3_gen_1270_relaxed__1_relaxed.cif,-0.21666661,TbAl8Ga3_gen_1270_relaxed__1,7.428571428571429,2.638026473231341
CrystalLLM-with-sg,formula_TbYHgOs_gen_7027_relaxed__1_relaxed.cif,-0.0010400787,-1.7525223929685616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbYHgOs_gen_7027_relaxed__1_relaxed.cif,-0.13805443,TbYHgOs_gen_7027_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_Tb2NdGa_gen_3520_relaxed__1_relaxed.cif,-0.00079309195,-2.0599913037305417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2NdGa_gen_3520_relaxed__1_relaxed.cif,-0.27860495,Tb2NdGa_gen_3520_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_TiO2_gen_10028_relaxed__1_relaxed.cif,1.0020313,-1.9111990171082027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiO2_gen_10028_relaxed__1_relaxed.cif,-2.6889377,TiO2_gen_10028_relaxed__1,2.4285714285714284,1.0497813183356477
CrystalLLM-with-sg,formula_Ti2ReRh_gen_6809_relaxed__1_relaxed.cif,-0.00063340366,4.4867283445883465e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2ReRh_gen_6809_relaxed__1_relaxed.cif,-0.70275676,Ti2ReRh_gen_6809_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb6AlTe2_gen_10419_relaxed__1_relaxed.cif,-0.00012534112,-0.2085969278416482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb6AlTe2_gen_10419_relaxed__1_relaxed.cif,-0.79443336,Tb6AlTe2_gen_10419_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-with-sg,formula_Tb2TlHgTe4_gen_5611_relaxed__1_relaxed.cif,-0.0010062829,-1.0820381715435472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2TlHgTe4_gen_5611_relaxed__1_relaxed.cif,-1.0534917,Tb2TlHgTe4_gen_5611_relaxed__1,5.5,2.5
CrystalLLM-with-sg,formula_TbDy2CdC_gen_1470_relaxed__1_relaxed.cif,-4.2211264e-05,-1.054375890308588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDy2CdC_gen_1470_relaxed__1_relaxed.cif,-0.21988706,TbDy2CdC_gen_1470_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_TbDyAgRh_gen_6742_relaxed__1_relaxed.cif,-0.0014569089,-0.5987531455023265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbDyAgRh_gen_6742_relaxed__1_relaxed.cif,-0.44981477,TbDyAgRh_gen_6742_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_TiSnPd2_gen_11041_relaxed__1_relaxed.cif,-0.00030083582,-0.6585489921114777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiSnPd2_gen_11041_relaxed__1_relaxed.cif,-0.52273697,TiSnPd2_gen_11041_relaxed__1,7.5,0.8660254037844386
CrystalLLM-with-sg,formula_TlCuTe4_gen_3056_relaxed__1_relaxed.cif,0.9961903,-0.4898774666205599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCuTe4_gen_3056_relaxed__1_relaxed.cif,-0.37475932,TlCuTe4_gen_3056_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_Tl2SbCl7_gen_6179_relaxed__1_relaxed.cif,0.998536,-3.656351898659272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2SbCl7_gen_6179_relaxed__1_relaxed.cif,-1.221322,Tl2SbCl7_gen_6179_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_TbMgAl2CuPd3_gen_1871_relaxed__1_relaxed.cif,-0.00052431226,-1.8998926181931632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbMgAl2CuPd3_gen_1871_relaxed__1_relaxed.cif,-0.49872327,TbMgAl2CuPd3_gen_1871_relaxed__1,5.0,2.6832815729997477
CrystalLLM-with-sg,formula_Tb2CuPt_gen_4094_relaxed__1_relaxed.cif,-0.0012682192,-1.0397318319647342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2CuPt_gen_4094_relaxed__1_relaxed.cif,-0.76446724,Tb2CuPt_gen_4094_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TiB6Rh13_gen_4183_relaxed__1_relaxed.cif,-0.0006179288,-1.1039391993705725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiB6Rh13_gen_4183_relaxed__1_relaxed.cif,-0.45791072,TiB6Rh13_gen_4183_relaxed__1,3.888888888888889,1.7284832429004495
CrystalLLM-with-sg,formula_Tb2Ho3Ru2_gen_4638_relaxed__1_relaxed.cif,0.0002040565,-1.1117495398675572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Ho3Ru2_gen_4638_relaxed__1_relaxed.cif,-0.21307674,Tb2Ho3Ru2_gen_4638_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Tb3PrHg_gen_10103_relaxed__1_relaxed.cif,-0.00044052303,-0.0399016023263947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3PrHg_gen_10103_relaxed__1_relaxed.cif,-0.30468395,Tb3PrHg_gen_10103_relaxed__1,5.2,1.5999999999999999
CrystalLLM-with-sg,formula_Tl(PbAu)3_gen_3486_relaxed__1_relaxed.cif,-2.3536384e-05,-0.2548442368795844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(PbAu)3_gen_3486_relaxed__1_relaxed.cif,-0.08057108,Tl(PbAu)3_gen_3486_relaxed__1,5.428571428571429,1.9166296949998196
CrystalLLM-with-sg,formula_TlAgPbBr4_gen_5655_relaxed__1_relaxed.cif,0.999943,-0.2018349573359444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlAgPbBr4_gen_5655_relaxed__1_relaxed.cif,-0.81639075,TlAgPbBr4_gen_5655_relaxed__1,3.2857142857142856,1.905952009160905
CrystalLLM-with-sg,formula_TaNiIr2_gen_377_relaxed__1_relaxed.cif,-0.0016319677,-1.5644108624885935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNiIr2_gen_377_relaxed__1_relaxed.cif,-0.44538173,TaNiIr2_gen_377_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Tb2MnGa4Ni3_gen_9906_relaxed__1_relaxed.cif,-0.0018248111,-0.0557853238478296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2MnGa4Ni3_gen_9906_relaxed__1_relaxed.cif,-0.5385856,Tb2MnGa4Ni3_gen_9906_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Tb2RhAu5_gen_4923_relaxed__1_relaxed.cif,-0.00031048805,-1.595795002559348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2RhAu5_gen_4923_relaxed__1_relaxed.cif,-0.3344183,Tb2RhAu5_gen_4923_relaxed__1,5.0,2.886751345948129
CrystalLLM-with-sg,formula_Te3IrAu2_gen_2292_relaxed__1_relaxed.cif,0.0013758093,-0.0594452994633781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Te3IrAu2_gen_2292_relaxed__1_relaxed.cif,-0.061161503,Te3IrAu2_gen_2292_relaxed__1,4.75,1.299038105676658
CrystalLLM-with-sg,formula_TaNb2Ru_gen_3281_relaxed__1_relaxed.cif,0.0002481751,-3.7914844349394734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaNb2Ru_gen_3281_relaxed__1_relaxed.cif,0.22172794,TaNb2Ru_gen_3281_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Tl2Bi5Pb6_gen_1862_relaxed__1_relaxed.cif,-0.000677675,-6.0559256148863915e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2Bi5Pb6_gen_1862_relaxed__1_relaxed.cif,-0.020666525,Tl2Bi5Pb6_gen_1862_relaxed__1,7.428571428571429,1.720227796970328
CrystalLLM-with-sg,formula_TbNdAgPd_gen_830_relaxed__1_relaxed.cif,-0.0003494285,-3.005783311848241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdAgPd_gen_830_relaxed__1_relaxed.cif,-0.50100815,TbNdAgPd_gen_830_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_TbTaRu_gen_3633_relaxed__1_relaxed.cif,-0.0011222288,-4.930988870064408e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbTaRu_gen_3633_relaxed__1_relaxed.cif,-0.38471067,TbTaRu_gen_3633_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_TlHg2_gen_6190_relaxed__1_relaxed.cif,-0.00085619837,-0.270417841204206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlHg2_gen_6190_relaxed__1_relaxed.cif,-0.07310756,TlHg2_gen_6190_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tl5Pd8_gen_528_relaxed__1_relaxed.cif,-0.0014488287,-0.3559647874219158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5Pd8_gen_528_relaxed__1_relaxed.cif,-0.16378844,Tl5Pd8_gen_528_relaxed__1,6.875,1.6909686573085854
CrystalLLM-with-sg,formula_TbEuCu2_gen_5151_relaxed__1_relaxed.cif,0.00038146973,-1.3804551855214051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEuCu2_gen_5151_relaxed__1_relaxed.cif,-0.17717807,TbEuCu2_gen_5151_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Tb3YEr3S8_gen_313_relaxed__1_relaxed.cif,0.79343677,-8.93507804637808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3YEr3S8_gen_313_relaxed__1_relaxed.cif,-2.2692993,Tb3YEr3S8_gen_313_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_Tb4Bi2Ir_gen_90_relaxed__1_relaxed.cif,-0.0007956065,-0.6166509482842495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4Bi2Ir_gen_90_relaxed__1_relaxed.cif,-0.6873684,Tb4Bi2Ir_gen_90_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_Tb3Dy4Er4Sc_gen_6367_relaxed__1_relaxed.cif,-0.00098297,-0.8917769554184757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Dy4Er4Sc_gen_6367_relaxed__1_relaxed.cif,0.09491831,Tb3Dy4Er4Sc_gen_6367_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_Tb2S3Br5_gen_10585_relaxed__1_relaxed.cif,0.9985944,-0.3385558683362199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2S3Br5_gen_10585_relaxed__1_relaxed.cif,-1.629858,Tb2S3Br5_gen_10585_relaxed__1,1.4444444444444444,0.4969039949999533
CrystalLLM-with-sg,formula_TbAs2Ru_gen_11298_relaxed__1_relaxed.cif,-0.0017370731,-2.8849510445933406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbAs2Ru_gen_11298_relaxed__1_relaxed.cif,-0.57903194,TbAs2Ru_gen_11298_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_TbPr2ErTm2_gen_9796_relaxed__1_relaxed.cif,-0.0007525459,-0.3607577229996203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbPr2ErTm2_gen_9796_relaxed__1_relaxed.cif,0.047623843,TbPr2ErTm2_gen_9796_relaxed__1,8.285714285714286,1.6659862556700857
CrystalLLM-with-sg,formula_TiNbGa_gen_708_relaxed__1_relaxed.cif,0.0006076619,3.8171688281242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiNbGa_gen_708_relaxed__1_relaxed.cif,-0.3354832,TiNbGa_gen_708_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Tb2HoTe_gen_10864_relaxed__1_relaxed.cif,-0.00043525547,-2.19163367926315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2HoTe_gen_10864_relaxed__1_relaxed.cif,-0.7246796,Tb2HoTe_gen_10864_relaxed__1,4.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_Tb2Sm2DyEr3_gen_10866_relaxed__1_relaxed.cif,-0.00047774985,-1.5765178283084431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2Sm2DyEr3_gen_10866_relaxed__1_relaxed.cif,0.93768597,Tb2Sm2DyEr3_gen_10866_relaxed__1,6.571428571428571,5.205962045225314
CrystalLLM-with-sg,formula_Tb2PdRh_gen_2040_relaxed__1_relaxed.cif,-0.00010108203,-0.8100024253456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PdRh_gen_2040_relaxed__1_relaxed.cif,-0.89470255,Tb2PdRh_gen_2040_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tb2DyCd_gen_6626_relaxed__1_relaxed.cif,-0.0008547306,-4.3292728373838e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2DyCd_gen_6626_relaxed__1_relaxed.cif,-0.14830333,Tb2DyCd_gen_6626_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tb2PrSmSb4_gen_7557_relaxed__1_relaxed.cif,-0.0010503754,-1.7363665911411144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2PrSmSb4_gen_7557_relaxed__1_relaxed.cif,-0.39843208,Tb2PrSmSb4_gen_7557_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tl2CuSn2Te3_gen_27_relaxed__1_relaxed.cif,0.99946105,-0.0424770467468599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2CuSn2Te3_gen_27_relaxed__1_relaxed.cif,-0.2451971,Tl2CuSn2Te3_gen_27_relaxed__1,3.1666666666666665,1.674979270186815
CrystalLLM-with-sg,formula_TlCr(GeCl4)2_gen_47_relaxed__1_relaxed.cif,1.0003221,-0.2684206030531578,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCr(GeCl4)2_gen_47_relaxed__1_relaxed.cif,-1.339318,TlCr(GeCl4)2_gen_47_relaxed__1,1.8333333333333333,1.5184055965240497
CrystalLLM-with-sg,formula_Tl5BiTe6_gen_9123_relaxed__1_relaxed.cif,-0.0007599555,-1.494514603603699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl5BiTe6_gen_9123_relaxed__1_relaxed.cif,-0.05182831,Tl5BiTe6_gen_9123_relaxed__1,4.2,2.039607805437114
CrystalLLM-with-sg,formula_Tb5Sb_gen_1966_relaxed__1_relaxed.cif,-0.0010510944,-2.31555067549264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb5Sb_gen_1966_relaxed__1_relaxed.cif,-0.8060882,Tb5Sb_gen_1966_relaxed__1,5.75,1.0897247358851685
CrystalLLM-with-sg,formula_Tl7Se5_gen_4243_relaxed__1_relaxed.cif,1.0020993,-0.2834716214288384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl7Se5_gen_4243_relaxed__1_relaxed.cif,-0.25869396,Tl7Se5_gen_4243_relaxed__1,2.9166666666666665,1.114924013354971
CrystalLLM-with-sg,formula_TlH2F3_gen_7749_relaxed__1_relaxed.cif,1.0023446,-1.7691992919766433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlH2F3_gen_7749_relaxed__1_relaxed.cif,-2.0221958,TlH2F3_gen_7749_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Tb3Ge5Rh4_gen_3501_relaxed__1_relaxed.cif,0.00064633787,-0.0681431523560147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb3Ge5Rh4_gen_3501_relaxed__1_relaxed.cif,-0.9102894,Tb3Ge5Rh4_gen_3501_relaxed__1,5.571428571428571,1.3997084244475304
CrystalLLM-with-sg,formula_TbNdTmMg_gen_805_relaxed__1_relaxed.cif,-0.00014837831,-0.0335815034010685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbNdTmMg_gen_805_relaxed__1_relaxed.cif,-0.014000148,TbNdTmMg_gen_805_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl4(AgBr4)3_gen_8791_relaxed__1_relaxed.cif,0.9974979,-0.1042920522179114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl4(AgBr4)3_gen_8791_relaxed__1_relaxed.cif,-0.800441,Tl4(AgBr4)3_gen_8791_relaxed__1,2.2941176470588234,1.2254509797646858
CrystalLLM-with-sg,formula_Tb8GaRh5_gen_5581_relaxed__1_relaxed.cif,-0.0011148751,-0.2720365422427535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb8GaRh5_gen_5581_relaxed__1_relaxed.cif,-0.8262882,Tb8GaRh5_gen_5581_relaxed__1,4.0,1.247219128924647
CrystalLLM-with-sg,formula_Tl(AgCl3)2_gen_1361_relaxed__1_relaxed.cif,1.0021852,-0.4184240511090147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(AgCl3)2_gen_1361_relaxed__1_relaxed.cif,-0.9851388,Tl(AgCl3)2_gen_1361_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_TlCuSe_gen_7447_relaxed__1_relaxed.cif,0.0051696226,-7.77551382541861e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlCuSe_gen_7447_relaxed__1_relaxed.cif,-0.3042925,TlCuSe_gen_7447_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_TbSn3_gen_8648_relaxed__1_relaxed.cif,0.00017512962,-7.291821964806777e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbSn3_gen_8648_relaxed__1_relaxed.cif,-0.4871079,TbSn3_gen_8648_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_TaS_gen_4895_relaxed__1_relaxed.cif,-0.00078472495,-1.3692047854769137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TaS_gen_4895_relaxed__1_relaxed.cif,-0.7457769,TaS_gen_4895_relaxed__1,4.125,0.7806247497997998
CrystalLLM-with-sg,formula_Tb2GeBr_gen_1134_relaxed__1_relaxed.cif,0.9987135,-3.306663882733595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb2GeBr_gen_1134_relaxed__1_relaxed.cif,-0.14194164,Tb2GeBr_gen_1134_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ti2BeCr_gen_1824_relaxed__1_relaxed.cif,-0.00048413873,6.733382399441716e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2BeCr_gen_1824_relaxed__1_relaxed.cif,-0.14986777,Ti2BeCr_gen_1824_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TiHg_gen_1574_relaxed__1_relaxed.cif,-0.0018120259,-5.0959014538810454e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TiHg_gen_1574_relaxed__1_relaxed.cif,0.073863104,TiHg_gen_1574_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tl(GaI4)2_gen_8111_relaxed__1_relaxed.cif,0.99725926,-0.8769795701818514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl(GaI4)2_gen_8111_relaxed__1_relaxed.cif,-0.49012816,Tl(GaI4)2_gen_8111_relaxed__1,2.909090909090909,1.7814470856604934
CrystalLLM-with-sg,formula_Tl13Pd5_gen_5564_relaxed__1_relaxed.cif,-0.0013034828,-4.141746057441704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl13Pd5_gen_5564_relaxed__1_relaxed.cif,-0.0606838,Tl13Pd5_gen_5564_relaxed__1,3.8125,2.8111107680061274
CrystalLLM-with-sg,formula_Tb4GeBr5_gen_4407_relaxed__1_relaxed.cif,-0.0014537238,-1.4953763332804793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb4GeBr5_gen_4407_relaxed__1_relaxed.cif,-0.9341507,Tb4GeBr5_gen_4407_relaxed__1,5.5,1.3228756555322954
CrystalLLM-with-sg,formula_TlHg2Au_gen_5703_relaxed__1_relaxed.cif,-0.00062882155,-0.3274103850830626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TlHg2Au_gen_5703_relaxed__1_relaxed.cif,0.0076194257,TlHg2Au_gen_5703_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ti2Ga3Pd2_gen_8317_relaxed__1_relaxed.cif,8.131564e-05,-7.430911125702738e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Ti2Ga3Pd2_gen_8317_relaxed__1_relaxed.cif,-0.4140095,Ti2Ga3Pd2_gen_8317_relaxed__1,5.5,2.179449471770337
CrystalLLM-with-sg,formula_Tl2SO4_gen_2988_relaxed__1_relaxed.cif,1.0004324,-4.098414403092792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tl2SO4_gen_2988_relaxed__1_relaxed.cif,-1.5637296,Tl2SO4_gen_2988_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_TbEuTe2_gen_4776_relaxed__1_relaxed.cif,0.00015329942,-1.0163215938243704e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TbEuTe2_gen_4776_relaxed__1_relaxed.cif,-1.6456846,TbEuTe2_gen_4776_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TeI_gen_3946_relaxed__1_relaxed.cif,0.0009858534,-1.1770613549130953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_TeI_gen_3946_relaxed__1_relaxed.cif,-0.23055914,TeI_gen_3946_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Tb(SiRu)2_gen_2859_relaxed__1_relaxed.cif,-0.0020835325,-2.7596297385340094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part1/formula_Tb(SiRu)2_gen_2859_relaxed__1_relaxed.cif,0.37644288,Tb(SiRu)2_gen_2859_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeCdAg2_gen_11798_relaxed__1_relaxed.cif,0.0007072538,-1.555389916888659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCdAg2_gen_11798_relaxed__1_relaxed.cif,-0.07484072,CeCdAg2_gen_11798_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce4OsSI2_gen_3219_relaxed__1_relaxed.cif,0.00045009702,-0.757013627357404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4OsSI2_gen_3219_relaxed__1_relaxed.cif,-1.2103859,Ce4OsSI2_gen_3219_relaxed__1,4.5,1.7320508075688772
CrystalLLM-with-sg,formula_CeZn_gen_9067_relaxed__1_relaxed.cif,-0.000947617,-8.587560755133812e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeZn_gen_9067_relaxed__1_relaxed.cif,-0.23613338,CeZn_gen_9067_relaxed__1,5.0,3.0
CrystalLLM-with-sg,formula_CeZn8_gen_2739_relaxed__1_relaxed.cif,-0.0020733215,-0.2758095466109291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeZn8_gen_2739_relaxed__1_relaxed.cif,-0.26774684,CeZn8_gen_2739_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_CaDyAl4_gen_3001_relaxed__1_relaxed.cif,-0.0007479489,-0.2096772829759012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaDyAl4_gen_3001_relaxed__1_relaxed.cif,-0.19158047,CaDyAl4_gen_3001_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CaAlGe_gen_8165_relaxed__1_relaxed.cif,0.0004480183,-2.775348476896953e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAlGe_gen_8165_relaxed__1_relaxed.cif,-0.50840807,CaAlGe_gen_8165_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_CaHf2Zn_gen_2382_relaxed__1_relaxed.cif,-0.001583945,-2.1897543967147373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaHf2Zn_gen_2382_relaxed__1_relaxed.cif,0.033693835,CaHf2Zn_gen_2382_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_Ce3Mn_gen_9258_relaxed__1_relaxed.cif,-0.0020818189,-1.63121167150219,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Mn_gen_9258_relaxed__1_relaxed.cif,0.028221011,Ce3Mn_gen_9258_relaxed__1,1.75,1.3919410907075054
CrystalLLM-with-sg,formula_CdHgPb_gen_1553_relaxed__1_relaxed.cif,-0.0011824518,-0.9567240032597224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdHgPb_gen_1553_relaxed__1_relaxed.cif,-0.04312703,CdHgPb_gen_1553_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_CaNdS2_gen_5065_relaxed__1_relaxed.cif,-0.002357185,-1.0501517866352089e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNdS2_gen_5065_relaxed__1_relaxed.cif,-2.3330233,CaNdS2_gen_5065_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaCl2_gen_10423_relaxed__1_relaxed.cif,1.0007287,-5.4311346625225366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCl2_gen_10423_relaxed__1_relaxed.cif,-2.7427723,CaCl2_gen_10423_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_CaPrNdHo5_gen_10175_relaxed__1_relaxed.cif,-0.00085017085,-0.89507548211292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPrNdHo5_gen_10175_relaxed__1_relaxed.cif,0.02173622,CaPrNdHo5_gen_10175_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaY(ScSe2)2_gen_3447_relaxed__1_relaxed.cif,0.99847007,-1.592979527156823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaY(ScSe2)2_gen_3447_relaxed__1_relaxed.cif,-1.4366952,CaY(ScSe2)2_gen_3447_relaxed__1,4.0,2.211083193570267
CrystalLLM-with-sg,formula_Ca2Si2Ag_gen_6162_relaxed__1_relaxed.cif,-0.001451008,-1.0788755463466813e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Si2Ag_gen_6162_relaxed__1_relaxed.cif,-0.48253632,Ca2Si2Ag_gen_6162_relaxed__1,3.6,2.2449944320643644
CrystalLLM-with-sg,formula_CaNd2Lu_gen_1969_relaxed__1_relaxed.cif,-0.00021858886,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNd2Lu_gen_1969_relaxed__1_relaxed.cif,,CaNd2Lu_gen_1969_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaEuHg2_gen_7754_relaxed__1_relaxed.cif,-0.0008985959,-7.532450404684846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaEuHg2_gen_7754_relaxed__1_relaxed.cif,-0.5639926,CaEuHg2_gen_7754_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CrCd2PbCl8_gen_9750_relaxed__1_relaxed.cif,1.000786,-2.0741516773844584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrCd2PbCl8_gen_9750_relaxed__1_relaxed.cif,-1.4349186,CrCd2PbCl8_gen_9750_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_CaGa4Sn_gen_11839_relaxed__1_relaxed.cif,0.0017974116,-2.5083556708060835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGa4Sn_gen_11839_relaxed__1_relaxed.cif,-0.17181152,CaGa4Sn_gen_11839_relaxed__1,5.5,2.179449471770337
CrystalLLM-with-sg,formula_Ce5ReSi4_gen_7074_relaxed__1_relaxed.cif,0.00021439046,-0.0145906264394974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5ReSi4_gen_7074_relaxed__1_relaxed.cif,-0.6130128,Ce5ReSi4_gen_7074_relaxed__1,4.055555555555555,2.222916558193617
CrystalLLM-with-sg,formula_CeErZn_gen_107_relaxed__1_relaxed.cif,-0.0021266937,-0.4044745814738405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeErZn_gen_107_relaxed__1_relaxed.cif,-0.18459713,CeErZn_gen_107_relaxed__1,4.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_CaYAl4_gen_10663_relaxed__1_relaxed.cif,-0.0006593093,1.4713696713797297e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaYAl4_gen_10663_relaxed__1_relaxed.cif,-0.20886806,CaYAl4_gen_10663_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ce3AuN_gen_1422_relaxed__1_relaxed.cif,-0.00030904636,-0.8652743741714679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3AuN_gen_1422_relaxed__1_relaxed.cif,-0.873991,Ce3AuN_gen_1422_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Cs(NiCl3)2_gen_427_relaxed__1_relaxed.cif,0.9992838,-9.084689367207084e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(NiCl3)2_gen_427_relaxed__1_relaxed.cif,-1.32042,Cs(NiCl3)2_gen_427_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Ca3Tb3ScTe8_gen_8689_relaxed__1_relaxed.cif,-0.00046813488,-0.4958491396782906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Tb3ScTe8_gen_8689_relaxed__1_relaxed.cif,-0.92123616,Ca3Tb3ScTe8_gen_8689_relaxed__1,2.5,3.605551275463989
CrystalLLM-with-sg,formula_CeCuAu_gen_9579_relaxed__1_relaxed.cif,-0.00034696236,-0.8436075705572538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCuAu_gen_9579_relaxed__1_relaxed.cif,-0.4600077,CeCuAu_gen_9579_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Cd2Ga4I9_gen_7654_relaxed__1_relaxed.cif,0.9988024,-0.3551980195382515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Ga4I9_gen_7654_relaxed__1_relaxed.cif,-0.4972213,Cd2Ga4I9_gen_7654_relaxed__1,3.4285714285714284,1.0497813183356477
CrystalLLM-with-sg,formula_Ca4Ce5PbAu2_gen_5804_relaxed__1_relaxed.cif,-0.0014422238,-1.5453626755782226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4Ce5PbAu2_gen_5804_relaxed__1_relaxed.cif,-0.2523921,Ca4Ce5PbAu2_gen_5804_relaxed__1,3.6,2.6907248094147422
CrystalLLM-with-sg,formula_CaLaSmTm_gen_582_relaxed__1_relaxed.cif,-0.0014707297,-6.202302497203741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLaSmTm_gen_582_relaxed__1_relaxed.cif,0.03470753,CaLaSmTm_gen_582_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cs2Ag2TeI7_gen_6338_relaxed__1_relaxed.cif,0.99932075,-0.2189661699882294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Ag2TeI7_gen_6338_relaxed__1_relaxed.cif,-0.85430765,Cs2Ag2TeI7_gen_6338_relaxed__1,2.8181818181818183,1.945539505366609
CrystalLLM-with-sg,formula_CaLa5_gen_11291_relaxed__1_relaxed.cif,-0.0012464896,-0.5569780582331907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLa5_gen_11291_relaxed__1_relaxed.cif,0.15866524,CaLa5_gen_11291_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Ca2Yb3Sb2_gen_11509_relaxed__1_relaxed.cif,-0.0011196584,-1.1961745649743272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Yb3Sb2_gen_11509_relaxed__1_relaxed.cif,-0.6939764,Ca2Yb3Sb2_gen_11509_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaZnCuPd_gen_6394_relaxed__1_relaxed.cif,-0.0013657622,-2.435086852951012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaZnCuPd_gen_6394_relaxed__1_relaxed.cif,-0.32610607,CaZnCuPd_gen_6394_relaxed__1,5.5,2.598076211353316
CrystalLLM-with-sg,formula_CdH5_gen_7046_relaxed__1_relaxed.cif,0.99590683,-1.1380583091097087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdH5_gen_7046_relaxed__1_relaxed.cif,0.018828869,CdH5_gen_7046_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Ca2ZnAg3Ge4_gen_3390_relaxed__1_relaxed.cif,-0.0012630485,-0.0225236451861072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2ZnAg3Ge4_gen_3390_relaxed__1_relaxed.cif,-0.31725636,Ca2ZnAg3Ge4_gen_3390_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Ce5Sc_gen_66_relaxed__1_relaxed.cif,-0.0011602044,-2.720176094419157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Sc_gen_66_relaxed__1_relaxed.cif,0.51628935,Ce5Sc_gen_66_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_Ce3Dy2HoSe6_gen_466_relaxed__1_relaxed.cif,0.0024141744,-1.544658852655912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Dy2HoSe6_gen_466_relaxed__1_relaxed.cif,-2.0838091,Ce3Dy2HoSe6_gen_466_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_CeDyGa3Cu5_gen_1997_relaxed__1_relaxed.cif,-0.00054288656,-2.005313311751358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDyGa3Cu5_gen_1997_relaxed__1_relaxed.cif,-0.2902196,CeDyGa3Cu5_gen_1997_relaxed__1,4.888888888888889,3.0347778408328137
CrystalLLM-with-sg,formula_CaCdAg3PtF12_gen_9180_relaxed__1_relaxed.cif,0.9988916,-0.0526341423591566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCdAg3PtF12_gen_9180_relaxed__1_relaxed.cif,-2.084414,CaCdAg3PtF12_gen_9180_relaxed__1,2.1052631578947367,1.2093816097974797
CrystalLLM-with-sg,formula_Cs2GeSb_gen_6945_relaxed__1_relaxed.cif,1.0019516,-0.1041368061293668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2GeSb_gen_6945_relaxed__1_relaxed.cif,-0.3447103,Cs2GeSb_gen_6945_relaxed__1,3.0,2.0
CrystalLLM-with-sg,formula_Cd2Pt_gen_3972_relaxed__1_relaxed.cif,-0.00085264444,-1.6955829160283906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Pt_gen_3972_relaxed__1_relaxed.cif,-0.122698784,Cd2Pt_gen_3972_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_Ca3CeS4_gen_9459_relaxed__1_relaxed.cif,-0.0036096498,-1.605432050907105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3CeS4_gen_9459_relaxed__1_relaxed.cif,-2.3294585,Ca3CeS4_gen_9459_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce2MgRh2_gen_11325_relaxed__1_relaxed.cif,-0.0007125959,-7.357811549580686e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2MgRh2_gen_11325_relaxed__1_relaxed.cif,-0.63352066,Ce2MgRh2_gen_11325_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_CeNd(BeSi)2_gen_2463_relaxed__1_relaxed.cif,-0.00025423616,-1.8044118863696133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNd(BeSi)2_gen_2463_relaxed__1_relaxed.cif,-0.56146586,CeNd(BeSi)2_gen_2463_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Cs2CdBr6_gen_10902_relaxed__1_relaxed.cif,0.9968834,-0.1282559367574924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2CdBr6_gen_10902_relaxed__1_relaxed.cif,-1.5543855,Cs2CdBr6_gen_10902_relaxed__1,2.5,1.7320508075688772
CrystalLLM-with-sg,formula_CdInNiPd_gen_6210_relaxed__1_relaxed.cif,-0.0021542981,-0.923443030538328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdInNiPd_gen_6210_relaxed__1_relaxed.cif,0.057757705,CdInNiPd_gen_6210_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce3Pr3NdS8_gen_9114_relaxed__1_relaxed.cif,0.99810386,-1.385560982721903e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Pr3NdS8_gen_9114_relaxed__1_relaxed.cif,-1.980474,Ce3Pr3NdS8_gen_9114_relaxed__1,5.666666666666667,1.3743685418725535
CrystalLLM-with-sg,formula_Ce5IrPb4_gen_8109_relaxed__1_relaxed.cif,-0.00013925135,-1.5448136515739088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5IrPb4_gen_8109_relaxed__1_relaxed.cif,-0.4482435,Ce5IrPb4_gen_8109_relaxed__1,6.0,3.82099463490856
CrystalLLM-with-sg,formula_CeDy(YAs2)2_gen_7688_relaxed__1_relaxed.cif,-0.0031895153,-1.428322423033448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDy(YAs2)2_gen_7688_relaxed__1_relaxed.cif,-1.1399001,CeDy(YAs2)2_gen_7688_relaxed__1,5.428571428571429,0.4948716593053935
CrystalLLM-with-sg,formula_CeDy2ErSe6_gen_6205_relaxed__1_relaxed.cif,-0.0017848648,-1.095642551203365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDy2ErSe6_gen_6205_relaxed__1_relaxed.cif,-1.2251602,CeDy2ErSe6_gen_6205_relaxed__1,3.0,1.1952286093343936
CrystalLLM-with-sg,formula_Ce2CI_gen_4580_relaxed__1_relaxed.cif,0.0026210025,-4.163775171000858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2CI_gen_4580_relaxed__1_relaxed.cif,-0.6845095,Ce2CI_gen_4580_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_CaPbSCl3_gen_1931_relaxed__1_relaxed.cif,1.0002906,-0.1330417163948486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPbSCl3_gen_1931_relaxed__1_relaxed.cif,-1.9037485,CaPbSCl3_gen_1931_relaxed__1,2.5833333333333335,1.2555432644432805
CrystalLLM-with-sg,formula_Ca3SmDy3S8_gen_11950_relaxed__1_relaxed.cif,1.0020761,-3.376585291310924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3SmDy3S8_gen_11950_relaxed__1_relaxed.cif,-0.9620831,Ca3SmDy3S8_gen_11950_relaxed__1,2.0,2.0
CrystalLLM-with-sg,formula_Ce3InAg2_gen_2663_relaxed__1_relaxed.cif,-0.0007626936,-1.2062229981111343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3InAg2_gen_2663_relaxed__1_relaxed.cif,-0.15164265,Ce3InAg2_gen_2663_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ca2MnGa4Ir3_gen_4769_relaxed__1_relaxed.cif,-0.00060388446,-0.0169317260448292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2MnGa4Ir3_gen_4769_relaxed__1_relaxed.cif,-0.5337548,Ca2MnGa4Ir3_gen_4769_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_CdHg2Sb_gen_10986_relaxed__1_relaxed.cif,-0.0028601736,-0.5742598328781935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdHg2Sb_gen_10986_relaxed__1_relaxed.cif,0.04140687,CdHg2Sb_gen_10986_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce4SmYSb6_gen_10883_relaxed__1_relaxed.cif,-0.00014797226,-0.9805412432689096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4SmYSb6_gen_10883_relaxed__1_relaxed.cif,-1.0207423,Ce4SmYSb6_gen_10883_relaxed__1,4.857142857142857,0.9897433186107871
CrystalLLM-with-sg,formula_CaAg2_gen_3866_relaxed__1_relaxed.cif,-0.0013507083,-5.761059156783242e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAg2_gen_3866_relaxed__1_relaxed.cif,-0.28671348,CaAg2_gen_3866_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca3TlPt_gen_33_relaxed__1_relaxed.cif,-0.0011400133,-0.919722492123107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3TlPt_gen_33_relaxed__1_relaxed.cif,-0.6065215,Ca3TlPt_gen_33_relaxed__1,3.4,1.8547236990991407
CrystalLLM-with-sg,formula_CaAlInCl6_gen_9669_relaxed__1_relaxed.cif,1.0006214,-0.9089855128131122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAlInCl6_gen_9669_relaxed__1_relaxed.cif,-2.0556087,CaAlInCl6_gen_9669_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_CdGa3_gen_9372_relaxed__1_relaxed.cif,-0.0010130107,-0.2147442722132004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdGa3_gen_9372_relaxed__1_relaxed.cif,0.0058728456,CdGa3_gen_9372_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaLa2Nd3_gen_9923_relaxed__1_relaxed.cif,-0.0006921664,-2.690459289009591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLa2Nd3_gen_9923_relaxed__1_relaxed.cif,0.5523238,CaLa2Nd3_gen_9923_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_CaSm(ErAs2)2_gen_4835_relaxed__1_relaxed.cif,-0.0016284771,-3.482615868328337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSm(ErAs2)2_gen_4835_relaxed__1_relaxed.cif,-0.8242152,CaSm(ErAs2)2_gen_4835_relaxed__1,3.25,1.3919410907075054
CrystalLLM-with-sg,formula_Cd3Au_gen_3482_relaxed__1_relaxed.cif,-0.0011703521,-1.711151747448441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3Au_gen_3482_relaxed__1_relaxed.cif,-0.105420664,Cd3Au_gen_3482_relaxed__1,6.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Ca3Zn2As2N_gen_5701_relaxed__1_relaxed.cif,0.99769604,-3.2278543500593924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Zn2As2N_gen_5701_relaxed__1_relaxed.cif,-0.48403198,Ca3Zn2As2N_gen_5701_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Cs2I5O7_gen_317_relaxed__1_relaxed.cif,1.0003675,-0.0729902339187432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2I5O7_gen_317_relaxed__1_relaxed.cif,-0.93677664,Cs2I5O7_gen_317_relaxed__1,1.9333333333333333,1.2892719737209146
CrystalLLM-with-sg,formula_Ce2PrDyAs4_gen_4716_relaxed__1_relaxed.cif,-0.001771763,-1.650250531627382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2PrDyAs4_gen_4716_relaxed__1_relaxed.cif,-1.3722337,Ce2PrDyAs4_gen_4716_relaxed__1,4.888888888888889,2.23330569358242
CrystalLLM-with-sg,formula_Ce2CrF9_gen_1163_relaxed__1_relaxed.cif,1.0013353,-5.184355357385207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2CrF9_gen_1163_relaxed__1_relaxed.cif,-3.8451695,Ce2CrF9_gen_1163_relaxed__1,2.727272727272727,1.54277843167974
CrystalLLM-with-sg,formula_CdBi3SbAu5_gen_2528_relaxed__1_relaxed.cif,0.0012148619,-0.4000132487179633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdBi3SbAu5_gen_2528_relaxed__1_relaxed.cif,-0.069413215,CdBi3SbAu5_gen_2528_relaxed__1,5.2,1.2489995996796797
CrystalLLM-with-sg,formula_Cs2AgHg7_gen_10554_relaxed__1_relaxed.cif,-0.0010625944,-0.0140161711154947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2AgHg7_gen_10554_relaxed__1_relaxed.cif,-0.20044783,Cs2AgHg7_gen_10554_relaxed__1,3.875,1.7633419974582356
CrystalLLM-with-sg,formula_Ca2MnCl6_gen_9099_relaxed__1_relaxed.cif,0.9989228,-0.0673759117480827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2MnCl6_gen_9099_relaxed__1_relaxed.cif,-2.307448,Ca2MnCl6_gen_9099_relaxed__1,2.7058823529411766,1.8712910259513962
CrystalLLM-with-sg,formula_Ce3Ge3N2_gen_10716_relaxed__1_relaxed.cif,0.00082592294,-0.8849587318070111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Ge3N2_gen_10716_relaxed__1_relaxed.cif,-1.001646,Ce3Ge3N2_gen_10716_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_CaLa2Er_gen_2448_relaxed__1_relaxed.cif,-0.0012997985,-7.461263633300077e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLa2Er_gen_2448_relaxed__1_relaxed.cif,0.05874321,CaLa2Er_gen_2448_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaHf2IrRu_gen_9619_relaxed__1_relaxed.cif,-0.00081505254,-4.429531376229803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaHf2IrRu_gen_9619_relaxed__1_relaxed.cif,-0.1033125,CaHf2IrRu_gen_9619_relaxed__1,3.6,1.3564659966250536
CrystalLLM-with-sg,formula_CePr2SeO4_gen_4554_relaxed__1_relaxed.cif,0.0029373094,-0.7499482826721827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePr2SeO4_gen_4554_relaxed__1_relaxed.cif,-3.4852695,CePr2SeO4_gen_4554_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ca3As5Pd2_gen_8728_relaxed__1_relaxed.cif,0.99895024,-2.5754773524491616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3As5Pd2_gen_8728_relaxed__1_relaxed.cif,-0.87669706,Ca3As5Pd2_gen_8728_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_Cs2Hg2Te2O9_gen_7792_relaxed__1_relaxed.cif,0.9985385,-0.1365936008272712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Hg2Te2O9_gen_7792_relaxed__1_relaxed.cif,-1.2564466,Cs2Hg2Te2O9_gen_7792_relaxed__1,2.0,1.3627702877384937
CrystalLLM-with-sg,formula_Cd7Hg_gen_10057_relaxed__1_relaxed.cif,-0.0008919351,-0.4207090274423818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7Hg_gen_10057_relaxed__1_relaxed.cif,-0.07704597,Cd7Hg_gen_10057_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Cd6HgBr11_gen_6207_relaxed__1_relaxed.cif,0.9978205,-0.1454470972510137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd6HgBr11_gen_6207_relaxed__1_relaxed.cif,-0.78508234,Cd6HgBr11_gen_6207_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Ce3AlS6_gen_6424_relaxed__1_relaxed.cif,0.99945116,-1.0700528831588068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3AlS6_gen_6424_relaxed__1_relaxed.cif,-2.101881,Ce3AlS6_gen_6424_relaxed__1,2.875,1.3635890143294642
CrystalLLM-with-sg,formula_CePr3Sn2_gen_1545_relaxed__1_relaxed.cif,0.00010816753,-7.115486209056069e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePr3Sn2_gen_1545_relaxed__1_relaxed.cif,-0.58972764,CePr3Sn2_gen_1545_relaxed__1,6.0,1.0
CrystalLLM-with-sg,formula_Ca2Sc5N_gen_3825_relaxed__1_relaxed.cif,-0.0017069913,-2.3376147242741494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Sc5N_gen_3825_relaxed__1_relaxed.cif,-1.5304387,Ca2Sc5N_gen_3825_relaxed__1,3.5,1.3228756555322954
CrystalLLM-with-sg,formula_Ca3H6O6F_gen_1909_relaxed__1_relaxed.cif,0.99800646,-0.8731524668625402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3H6O6F_gen_1909_relaxed__1_relaxed.cif,-2.0604029,Ca3H6O6F_gen_1909_relaxed__1,2.0,1.9364916731037085
CrystalLLM-with-sg,formula_Ca2Ni3Sn5_gen_7142_relaxed__1_relaxed.cif,-0.00023665279,-0.2474933580037118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Ni3Sn5_gen_7142_relaxed__1_relaxed.cif,-0.343929,Ca2Ni3Sn5_gen_7142_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Cd2InHg_gen_10460_relaxed__1_relaxed.cif,-0.0024466217,-0.9250546393703968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2InHg_gen_10460_relaxed__1_relaxed.cif,0.057578996,Cd2InHg_gen_10460_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaTlSbBr6_gen_1122_relaxed__1_relaxed.cif,0.99887574,-0.1398770649616072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTlSbBr6_gen_1122_relaxed__1_relaxed.cif,-1.3226733,CaTlSbBr6_gen_1122_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_CaY2TmAu4_gen_9994_relaxed__1_relaxed.cif,-0.00031289086,-7.150350259859974e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaY2TmAu4_gen_9994_relaxed__1_relaxed.cif,-0.8869873,CaY2TmAu4_gen_9994_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaIrC2_gen_3338_relaxed__1_relaxed.cif,0.0004170388,-6.834237908789659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaIrC2_gen_3338_relaxed__1_relaxed.cif,0.93096924,CaIrC2_gen_3338_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Ce2ErTmP4_gen_3012_relaxed__1_relaxed.cif,-0.0002996251,-1.7821164652344146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2ErTmP4_gen_3012_relaxed__1_relaxed.cif,-1.2652333,Ce2ErTmP4_gen_3012_relaxed__1,4.285714285714286,2.3733211036908783
CrystalLLM-with-sg,formula_CeTm(ScSb2)2_gen_826_relaxed__1_relaxed.cif,-0.0007038228,-3.8960302890412624e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTm(ScSb2)2_gen_826_relaxed__1_relaxed.cif,-1.1094716,CeTm(ScSb2)2_gen_826_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CdCu2HPd_gen_5501_relaxed__1_relaxed.cif,-0.0028465353,-1.369516274689357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdCu2HPd_gen_5501_relaxed__1_relaxed.cif,-0.0473229,CdCu2HPd_gen_5501_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Ce4HgAs3_gen_10526_relaxed__1_relaxed.cif,-0.00043557957,5.3127622617293124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4HgAs3_gen_10526_relaxed__1_relaxed.cif,-1.1178285,Ce4HgAs3_gen_10526_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaPr3(SmS2)4_gen_1891_relaxed__1_relaxed.cif,-0.0008900985,-1.5601499419600246e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPr3(SmS2)4_gen_1891_relaxed__1_relaxed.cif,-2.0501466,CaPr3(SmS2)4_gen_1891_relaxed__1,4.444444444444445,2.006163342807532
CrystalLLM-with-sg,formula_CdRhAu2_gen_6043_relaxed__1_relaxed.cif,-0.00049237534,-2.884726163498556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdRhAu2_gen_6043_relaxed__1_relaxed.cif,-0.07007279,CdRhAu2_gen_6043_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ce2LuMg_gen_1188_relaxed__1_relaxed.cif,-0.000672251,-1.9274823572786344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2LuMg_gen_1188_relaxed__1_relaxed.cif,0.1609532,Ce2LuMg_gen_1188_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_CeAlZnH_gen_4291_relaxed__1_relaxed.cif,-0.0015803576,-17.02873695442716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAlZnH_gen_4291_relaxed__1_relaxed.cif,-0.4404255,CeAlZnH_gen_4291_relaxed__1,1.75,1.299038105676658
CrystalLLM-with-sg,formula_Ca3(Ge2Ir)2_gen_2941_relaxed__1_relaxed.cif,-0.00056637824,-1.0278977921563128e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3(Ge2Ir)2_gen_2941_relaxed__1_relaxed.cif,-0.70551705,Ca3(Ge2Ir)2_gen_2941_relaxed__1,5.2,2.315167380558045
CrystalLLM-with-sg,formula_Cs2Cu3F7_gen_7994_relaxed__1_relaxed.cif,0.998693,-1.8880806001591088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Cu3F7_gen_7994_relaxed__1_relaxed.cif,-2.1361468,Cs2Cu3F7_gen_7994_relaxed__1,2.25,1.6393596310755
CrystalLLM-with-sg,formula_CoS4_gen_6908_relaxed__1_relaxed.cif,0.00021783262,-0.4232163665318636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoS4_gen_6908_relaxed__1_relaxed.cif,-0.57365245,CoS4_gen_6908_relaxed__1,2.8,1.1661903789690602
CrystalLLM-with-sg,formula_Cs2K4RbNa4_gen_2352_relaxed__1_relaxed.cif,1.001083,-1.5379307051087812e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2K4RbNa4_gen_2352_relaxed__1_relaxed.cif,-2.1046722,Cs2K4RbNa4_gen_2352_relaxed__1,2.6666666666666665,1.3333333333333333
CrystalLLM-with-sg,formula_CaTl2InHg2_gen_5289_relaxed__1_relaxed.cif,-0.0012369491,-0.3699482807131742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTl2InHg2_gen_5289_relaxed__1_relaxed.cif,-0.23357815,CaTl2InHg2_gen_5289_relaxed__1,6.7272727272727275,1.1354541815269814
CrystalLLM-with-sg,formula_Cs2Eu(CdSe2)2_gen_6356_relaxed__1_relaxed.cif,-0.0016506165,-0.1373505823046733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Eu(CdSe2)2_gen_6356_relaxed__1_relaxed.cif,-1.4571061,Cs2Eu(CdSe2)2_gen_6356_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeDyGeTe_gen_67_relaxed__1_relaxed.cif,-0.00088811666,4.286036817593913e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDyGeTe_gen_67_relaxed__1_relaxed.cif,-1.252,CeDyGeTe_gen_67_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca4PdAu_gen_6856_relaxed__1_relaxed.cif,-0.0014913976,-2.2437091093767223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4PdAu_gen_6856_relaxed__1_relaxed.cif,-0.49774167,Ca4PdAu_gen_6856_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-with-sg,formula_CeDyOs3_gen_6232_relaxed__1_relaxed.cif,-0.0012269318,-1.8860499566585325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDyOs3_gen_6232_relaxed__1_relaxed.cif,-0.23372187,CeDyOs3_gen_6232_relaxed__1,4.25,1.7853571071357126
CrystalLLM-with-sg,formula_CePRu2C_gen_6628_relaxed__1_relaxed.cif,-0.001327984,-3.734306469632568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePRu2C_gen_6628_relaxed__1_relaxed.cif,-0.34872818,CePRu2C_gen_6628_relaxed__1,2.25,0.4330127018922193
CrystalLLM-with-sg,formula_CaSmOs4_gen_10155_relaxed__1_relaxed.cif,-0.0022573695,-1.0362113562168351,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSmOs4_gen_10155_relaxed__1_relaxed.cif,1.3362584,CaSmOs4_gen_10155_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ca2Nd2CuC2O11_gen_11432_relaxed__1_relaxed.cif,0.99897516,-0.1545708114618903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Nd2CuC2O11_gen_11432_relaxed__1_relaxed.cif,-2.5157802,Ca2Nd2CuC2O11_gen_11432_relaxed__1,2.210526315789474,1.5754346891679754
CrystalLLM-with-sg,formula_Ca5MgIn4_gen_11038_relaxed__1_relaxed.cif,-0.0026205406,-7.924463353264502e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5MgIn4_gen_11038_relaxed__1_relaxed.cif,-0.2619148,Ca5MgIn4_gen_11038_relaxed__1,6.25,2.0463381929681126
CrystalLLM-with-sg,formula_Ce3Al3Ge2Ru_gen_11744_relaxed__1_relaxed.cif,0.00040456653,-3.99858158262868e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Al3Ge2Ru_gen_11744_relaxed__1_relaxed.cif,-0.6734525,Ce3Al3Ge2Ru_gen_11744_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Cd6Bi2Rh_gen_5168_relaxed__1_relaxed.cif,-0.0029653087,-2.159900212668149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd6Bi2Rh_gen_5168_relaxed__1_relaxed.cif,-0.008249715,Cd6Bi2Rh_gen_5168_relaxed__1,6.666666666666667,1.563471919941143
CrystalLLM-with-sg,formula_CeY2CdC_gen_621_relaxed__1_relaxed.cif,-0.0007469021,-4.422686577479853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeY2CdC_gen_621_relaxed__1_relaxed.cif,-0.26632917,CeY2CdC_gen_621_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_CrGePt5_gen_1896_relaxed__1_relaxed.cif,-0.0010331497,-3.654447043613165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrGePt5_gen_1896_relaxed__1_relaxed.cif,-0.31911165,CrGePt5_gen_1896_relaxed__1,10.285714285714286,1.2777531299998797
CrystalLLM-with-sg,formula_CeHoLu2_gen_10397_relaxed__1_relaxed.cif,-0.00071804225,-2.3406659014322084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeHoLu2_gen_10397_relaxed__1_relaxed.cif,0.9505987,CeHoLu2_gen_10397_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce4ZnRu_gen_6901_relaxed__1_relaxed.cif,-0.00028447807,-0.2795702375717102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4ZnRu_gen_6901_relaxed__1_relaxed.cif,-0.22788808,Ce4ZnRu_gen_6901_relaxed__1,4.166666666666667,2.9674156357941426
CrystalLLM-with-sg,formula_CeCd7_gen_10925_relaxed__1_relaxed.cif,-0.00046330318,-0.1205379253365006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCd7_gen_10925_relaxed__1_relaxed.cif,-0.16093059,CeCd7_gen_10925_relaxed__1,7.714285714285714,2.657296462534039
CrystalLLM-with-sg,formula_Ce2MgAs3Pd4_gen_11417_relaxed__1_relaxed.cif,-0.0011957362,-0.0949022824842486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2MgAs3Pd4_gen_11417_relaxed__1_relaxed.cif,-0.9664502,Ce2MgAs3Pd4_gen_11417_relaxed__1,5.0,2.9154759474226504
CrystalLLM-with-sg,formula_CrRu2_gen_10196_relaxed__1_relaxed.cif,-0.0003993325,-1.2765649891297946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrRu2_gen_10196_relaxed__1_relaxed.cif,0.019579649,CrRu2_gen_10196_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CeCuSn_gen_6011_relaxed__1_relaxed.cif,0.00033511966,-7.004149252524179e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCuSn_gen_6011_relaxed__1_relaxed.cif,-0.47929773,CeCuSn_gen_6011_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ca3Al9Ga2_gen_10325_relaxed__1_relaxed.cif,-0.0012777671,-0.9873764437776572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Al9Ga2_gen_10325_relaxed__1_relaxed.cif,-0.3121658,Ca3Al9Ga2_gen_10325_relaxed__1,5.5,1.2041594578792296
CrystalLLM-with-sg,formula_CaTb2ErSb4_gen_6308_relaxed__1_relaxed.cif,0.00025716424,-7.135423298025896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTb2ErSb4_gen_6308_relaxed__1_relaxed.cif,-1.1816928,CaTb2ErSb4_gen_6308_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs(NaPb)2_gen_4905_relaxed__1_relaxed.cif,-0.0001523085,-0.3757545227736895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(NaPb)2_gen_4905_relaxed__1_relaxed.cif,-0.13462286,Cs(NaPb)2_gen_4905_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Ce2Co3Si4Rh_gen_4693_relaxed__1_relaxed.cif,0.0004321523,-0.1620895757495978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Co3Si4Rh_gen_4693_relaxed__1_relaxed.cif,-0.8911811,Ce2Co3Si4Rh_gen_4693_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_CePr3(YTe3)2_gen_11120_relaxed__1_relaxed.cif,-0.00025627762,-2.5409399123238847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePr3(YTe3)2_gen_11120_relaxed__1_relaxed.cif,-1.3111871,CePr3(YTe3)2_gen_11120_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_Ca6Ge2Pd3_gen_7799_relaxed__1_relaxed.cif,-0.0013776198,-1.4323387506390265e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca6Ge2Pd3_gen_7799_relaxed__1_relaxed.cif,-0.6600021,Ca6Ge2Pd3_gen_7799_relaxed__1,4.0,2.860387767736777
CrystalLLM-with-sg,formula_CrS_gen_3730_relaxed__1_relaxed.cif,-0.0010546744,-1.671603292244958e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrS_gen_3730_relaxed__1_relaxed.cif,-0.7785417,CrS_gen_3730_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_Cd5In2Ag5_gen_7007_relaxed__1_relaxed.cif,-0.0022681728,-0.0120857055806691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd5In2Ag5_gen_7007_relaxed__1_relaxed.cif,-0.006697282,Cd5In2Ag5_gen_7007_relaxed__1,8.533333333333333,1.5434449203720302
CrystalLLM-with-sg,formula_CaYTl3_gen_10771_relaxed__1_relaxed.cif,-0.0015184991,-1.8089621937828648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaYTl3_gen_10771_relaxed__1_relaxed.cif,-0.24150077,CaYTl3_gen_10771_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_CaHgBi2_gen_7898_relaxed__1_relaxed.cif,-0.0030894913,-1.0995400805423885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaHgBi2_gen_7898_relaxed__1_relaxed.cif,-0.4472034,CaHgBi2_gen_7898_relaxed__1,7.5,2.5
CrystalLLM-with-sg,formula_CeCu2SbAs_gen_3221_relaxed__1_relaxed.cif,0.0006191842,-0.97669785963043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCu2SbAs_gen_3221_relaxed__1_relaxed.cif,-0.5199321,CeCu2SbAs_gen_3221_relaxed__1,5.166666666666667,1.2133516482134197
CrystalLLM-with-sg,formula_Ca6As2PO_gen_11356_relaxed__1_relaxed.cif,0.9989984,-0.1244651547541297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca6As2PO_gen_11356_relaxed__1_relaxed.cif,-2.307041,Ca6As2PO_gen_11356_relaxed__1,2.25,1.1779218989389746
CrystalLLM-with-sg,formula_Ce6SiHg2Au_gen_8270_relaxed__1_relaxed.cif,-0.00068068504,-5.386022844591605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce6SiHg2Au_gen_8270_relaxed__1_relaxed.cif,-0.9113389,Ce6SiHg2Au_gen_8270_relaxed__1,3.7,2.3685438564654024
CrystalLLM-with-sg,formula_CaSmGe2_gen_6512_relaxed__1_relaxed.cif,-0.0010741651,-1.3169838998860042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSmGe2_gen_6512_relaxed__1_relaxed.cif,-0.5208448,CaSmGe2_gen_6512_relaxed__1,2.6666666666666665,0.4714045207910317
CrystalLLM-with-sg,formula_CdIrF6_gen_8732_relaxed__1_relaxed.cif,1.0005417,-3.850578658657102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdIrF6_gen_8732_relaxed__1_relaxed.cif,-1.7790678,CdIrF6_gen_8732_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Cs2Ho3HfS8_gen_2252_relaxed__1_relaxed.cif,1.0001864,-0.3040463828862876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Ho3HfS8_gen_2252_relaxed__1_relaxed.cif,-1.7081832,Cs2Ho3HfS8_gen_2252_relaxed__1,2.3846153846153846,1.6888075692384727
CrystalLLM-with-sg,formula_CeCuPbS3Cl2_gen_6392_relaxed__1_relaxed.cif,0.9989879,-1.5333198791283231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCuPbS3Cl2_gen_6392_relaxed__1_relaxed.cif,-1.3929318,CeCuPbS3Cl2_gen_6392_relaxed__1,2.4285714285714284,1.4982983545287878
CrystalLLM-with-sg,formula_CeErRu2_gen_432_relaxed__1_relaxed.cif,-0.00085332245,-1.798467162566289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeErRu2_gen_432_relaxed__1_relaxed.cif,0.74209654,CeErRu2_gen_432_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cd2Ag_gen_7443_relaxed__1_relaxed.cif,-0.0018140301,-6.681732351789708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Ag_gen_7443_relaxed__1_relaxed.cif,-0.0061352253,Cd2Ag_gen_7443_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca2Tl4F9_gen_10451_relaxed__1_relaxed.cif,1.000446,-0.8773931345047538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Tl4F9_gen_10451_relaxed__1_relaxed.cif,-2.8876674,Ca2Tl4F9_gen_10451_relaxed__1,3.125,1.7633419974582356
CrystalLLM-with-sg,formula_Cs2FeCl4_gen_9860_relaxed__1_relaxed.cif,1.0039215,-9.375568023520297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2FeCl4_gen_9860_relaxed__1_relaxed.cif,-1.4663343,Cs2FeCl4_gen_9860_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Ca3Ga_gen_9452_relaxed__1_relaxed.cif,-0.002688963,-2.028917471117101e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Ga_gen_9452_relaxed__1_relaxed.cif,0.09627029,Ca3Ga_gen_9452_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CeZn3Ga_gen_9624_relaxed__1_relaxed.cif,-0.0012023561,-3.3701270251993075e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeZn3Ga_gen_9624_relaxed__1_relaxed.cif,-0.3458777,CeZn3Ga_gen_9624_relaxed__1,7.6,2.244994432064365
CrystalLLM-with-sg,formula_Cs2Cd7_gen_11631_relaxed__1_relaxed.cif,-0.002723392,-0.2351240281531379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Cd7_gen_11631_relaxed__1_relaxed.cif,-0.08760793,Cs2Cd7_gen_11631_relaxed__1,7.0,3.559026084010437
CrystalLLM-with-sg,formula_Ca5Cd_gen_9211_relaxed__1_relaxed.cif,-0.0030813739,-3.193717187270033e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5Cd_gen_9211_relaxed__1_relaxed.cif,-0.12392564,Ca5Cd_gen_9211_relaxed__1,7.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_CaMgZnGa_gen_7745_relaxed__1_relaxed.cif,-0.0024998188,-2.517005949086882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaMgZnGa_gen_7745_relaxed__1_relaxed.cif,-0.02100423,CaMgZnGa_gen_7745_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaCd2Cu9_gen_6669_relaxed__1_relaxed.cif,-0.001974631,-1.54460887607886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCd2Cu9_gen_6669_relaxed__1_relaxed.cif,-0.13184457,CaCd2Cu9_gen_6669_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs2BaSnI6_gen_6037_relaxed__1_relaxed.cif,-0.0027484149,9.302185373961781e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2BaSnI6_gen_6037_relaxed__1_relaxed.cif,-0.14185128,Cs2BaSnI6_gen_6037_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca2GaCu_gen_792_relaxed__1_relaxed.cif,-0.0014453903,-8.572581074980028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2GaCu_gen_792_relaxed__1_relaxed.cif,-0.31628948,Ca2GaCu_gen_792_relaxed__1,4.25,1.7853571071357126
CrystalLLM-with-sg,formula_Cr3Pd2Se7_gen_512_relaxed__1_relaxed.cif,-0.0011858046,-0.2769416623541872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cr3Pd2Se7_gen_512_relaxed__1_relaxed.cif,-0.5979234,Cr3Pd2Se7_gen_512_relaxed__1,4.3,1.1874342087037917
CrystalLLM-with-sg,formula_Cd3SbI2_gen_8407_relaxed__1_relaxed.cif,0.9967636,-1.9828007026543184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3SbI2_gen_8407_relaxed__1_relaxed.cif,-0.39395332,Cd3SbI2_gen_8407_relaxed__1,4.0,0.816496580927726
CrystalLLM-with-sg,formula_Ce3PHS_gen_26_relaxed__1_relaxed.cif,0.0008912198,-1.843092889072786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3PHS_gen_26_relaxed__1_relaxed.cif,-1.4696167,Ce3PHS_gen_26_relaxed__1,5.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_CeCoSi2Rh_gen_3189_relaxed__1_relaxed.cif,0.00020122528,-3.0767389184603227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCoSi2Rh_gen_3189_relaxed__1_relaxed.cif,0.36482313,CeCoSi2Rh_gen_3189_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_CaTmPd2_gen_634_relaxed__1_relaxed.cif,-0.0015497282,-0.0421917603026521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTmPd2_gen_634_relaxed__1_relaxed.cif,-0.6446543,CaTmPd2_gen_634_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_CeAl4Ru_gen_8534_relaxed__1_relaxed.cif,-0.00043592975,-1.912032880682617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAl4Ru_gen_8534_relaxed__1_relaxed.cif,-0.6023657,CeAl4Ru_gen_8534_relaxed__1,4.166666666666667,2.1147629234082532
CrystalLLM-with-sg,formula_Ca3(Cu2Si)2_gen_11133_relaxed__1_relaxed.cif,-0.000593774,-3.308593698254501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3(Cu2Si)2_gen_11133_relaxed__1_relaxed.cif,-0.23699582,Ca3(Cu2Si)2_gen_11133_relaxed__1,4.8,1.6
CrystalLLM-with-sg,formula_CdHg2_gen_85_relaxed__1_relaxed.cif,-0.0014285557,-0.5127042152557757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdHg2_gen_85_relaxed__1_relaxed.cif,-0.06293996,CdHg2_gen_85_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca6GePb2_gen_4293_relaxed__1_relaxed.cif,1.0011445,-1.493948164102516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca6GePb2_gen_4293_relaxed__1_relaxed.cif,-0.5661646,Ca6GePb2_gen_4293_relaxed__1,6.0,2.160246899469287
CrystalLLM-with-sg,formula_Ce2Dy2Cl7_gen_2163_relaxed__1_relaxed.cif,0.0007006377,-0.7810549511483008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Dy2Cl7_gen_2163_relaxed__1_relaxed.cif,-2.5792952,Ce2Dy2Cl7_gen_2163_relaxed__1,3.2857142857142856,1.905952009160905
CrystalLLM-with-sg,formula_CdGa5_gen_10708_relaxed__1_relaxed.cif,-0.0009713657,-0.9981310868779334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdGa5_gen_10708_relaxed__1_relaxed.cif,-0.023833483,CdGa5_gen_10708_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_CeHoOs_gen_1182_relaxed__1_relaxed.cif,-0.00040003657,-5.7673640439354536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeHoOs_gen_1182_relaxed__1_relaxed.cif,-0.26538107,CeHoOs_gen_1182_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_CdTe_gen_3283_relaxed__1_relaxed.cif,0.99717486,-1.002960383552904e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdTe_gen_3283_relaxed__1_relaxed.cif,-0.22057773,CdTe_gen_3283_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_CeTmRuRh_gen_1016_relaxed__1_relaxed.cif,-0.00064801425,-0.0452671938742981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTmRuRh_gen_1016_relaxed__1_relaxed.cif,-0.6378061,CeTmRuRh_gen_1016_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaNdDyCd_gen_10256_relaxed__1_relaxed.cif,-0.000423979,-5.3106942929437773e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNdDyCd_gen_10256_relaxed__1_relaxed.cif,-0.17579158,CaNdDyCd_gen_10256_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_CaCeAs_gen_11363_relaxed__1_relaxed.cif,-0.0018112622,-0.9934227085727022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCeAs_gen_11363_relaxed__1_relaxed.cif,-0.9974215,CaCeAs_gen_11363_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Ca3TlHg4_gen_4261_relaxed__1_relaxed.cif,0.0016205832,-0.737372780529697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3TlHg4_gen_4261_relaxed__1_relaxed.cif,-0.3323638,Ca3TlHg4_gen_4261_relaxed__1,2.4,1.2000000000000002
CrystalLLM-with-sg,formula_Ce2ZnSn4Pd3_gen_2369_relaxed__1_relaxed.cif,6.663799e-05,-1.2208994879863688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2ZnSn4Pd3_gen_2369_relaxed__1_relaxed.cif,-0.5470521,Ce2ZnSn4Pd3_gen_2369_relaxed__1,5.555555555555555,1.9499920860871383
CrystalLLM-with-sg,formula_Ce4SiI5_gen_9989_relaxed__1_relaxed.cif,0.0015600324,-2.656498206943164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4SiI5_gen_9989_relaxed__1_relaxed.cif,-1.3212862,Ce4SiI5_gen_9989_relaxed__1,6.0,3.0
CrystalLLM-with-sg,formula_Ca2MgCo3_gen_4221_relaxed__1_relaxed.cif,-0.00019989163,-3.7396793397913215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2MgCo3_gen_4221_relaxed__1_relaxed.cif,0.4084418,Ca2MgCo3_gen_4221_relaxed__1,4.2,1.16619037896906
CrystalLLM-with-sg,formula_Cs2ClF5_gen_854_relaxed__1_relaxed.cif,1.0001812,-0.5874803826629184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2ClF5_gen_854_relaxed__1_relaxed.cif,-1.8125787,Cs2ClF5_gen_854_relaxed__1,3.111111111111111,2.0245407953653998
CrystalLLM-with-sg,formula_CeBr2_gen_2963_relaxed__1_relaxed.cif,0.00031218678,-7.90768443978169e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeBr2_gen_2963_relaxed__1_relaxed.cif,-1.675082,CeBr2_gen_2963_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Cs2Cr3Cl10_gen_327_relaxed__1_relaxed.cif,0.0039255917,-2.180082879115631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Cr3Cl10_gen_327_relaxed__1_relaxed.cif,-0.8188602,Cs2Cr3Cl10_gen_327_relaxed__1,3.4,1.42828568570857
CrystalLLM-with-sg,formula_CeCdPd6_gen_7063_relaxed__1_relaxed.cif,2.9690564e-05,-1.4501418101280537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCdPd6_gen_7063_relaxed__1_relaxed.cif,-0.51543444,CeCdPd6_gen_7063_relaxed__1,8.0,3.640054944640259
CrystalLLM-with-sg,formula_Ca3Er3Ta2O12_gen_11784_relaxed__1_relaxed.cif,0.99947083,-0.7264505688204613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Er3Ta2O12_gen_11784_relaxed__1_relaxed.cif,-2.9720368,Ca3Er3Ta2O12_gen_11784_relaxed__1,2.75,1.6393596310755
CrystalLLM-with-sg,formula_CaLa2Ce_gen_11385_relaxed__1_relaxed.cif,-0.0017217323,-1.4434759011324652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLa2Ce_gen_11385_relaxed__1_relaxed.cif,0.14646608,CaLa2Ce_gen_11385_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Cs(InGa)2_gen_3114_relaxed__1_relaxed.cif,-0.0017087907,-1.0838760410944095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(InGa)2_gen_3114_relaxed__1_relaxed.cif,-0.1654285,Cs(InGa)2_gen_3114_relaxed__1,5.25,1.6393596310755
CrystalLLM-with-sg,formula_CeNCl_gen_2260_relaxed__1_relaxed.cif,0.9966854,-0.5868234167637075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNCl_gen_2260_relaxed__1_relaxed.cif,-2.2695453,CeNCl_gen_2260_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ca5Hg3_gen_11883_relaxed__1_relaxed.cif,-0.001965303,-1.607634238331064e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5Hg3_gen_11883_relaxed__1_relaxed.cif,-0.20873225,Ca5Hg3_gen_11883_relaxed__1,6.333333333333333,3.72677996249965
CrystalLLM-with-sg,formula_CoNi_gen_10201_relaxed__1_relaxed.cif,-0.0022345185,-6.047983645706432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoNi_gen_10201_relaxed__1_relaxed.cif,0.034062058,CoNi_gen_10201_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CoIrPt_gen_7079_relaxed__1_relaxed.cif,-0.0015187487,-8.78186047638845e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoIrPt_gen_7079_relaxed__1_relaxed.cif,-0.017732978,CoIrPt_gen_7079_relaxed__1,11.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ca2Hf(TlSe2)3_gen_4765_relaxed__1_relaxed.cif,1.0003752,-2.308593003950547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Hf(TlSe2)3_gen_4765_relaxed__1_relaxed.cif,-0.9435538,Ca2Hf(TlSe2)3_gen_4765_relaxed__1,3.25,1.5612494995995996
CrystalLLM-with-sg,formula_CaEr(PO4)2_gen_9724_relaxed__1_relaxed.cif,-0.0002783276,-16.594732658144487,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaEr(PO4)2_gen_9724_relaxed__1_relaxed.cif,-2.5502684,CaEr(PO4)2_gen_9724_relaxed__1,3.25,1.299038105676658
CrystalLLM-with-sg,formula_Ce6PbBr5_gen_10222_relaxed__1_relaxed.cif,-3.5762787e-05,-1.0244158334856754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce6PbBr5_gen_10222_relaxed__1_relaxed.cif,-1.3604902,Ce6PbBr5_gen_10222_relaxed__1,3.7777777777777777,1.227262335243029
CrystalLLM-with-sg,formula_Cs(KNa)2_gen_9496_relaxed__1_relaxed.cif,0.0056804493,-0.3340388371930233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(KNa)2_gen_9496_relaxed__1_relaxed.cif,0.028664395,Cs(KNa)2_gen_9496_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Cd_gen_585_relaxed__1_relaxed.cif,-0.0028318726,-0.2621292245587404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd_gen_585_relaxed__1_relaxed.cif,-0.020615593,Cd_gen_585_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca2GeAu7_gen_911_relaxed__1_relaxed.cif,0.0013175793,-1.1224286236558576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2GeAu7_gen_911_relaxed__1_relaxed.cif,-0.49880505,Ca2GeAu7_gen_911_relaxed__1,4.0,3.0983866769659336
CrystalLLM-with-sg,formula_Ce5Ir3O2_gen_7459_relaxed__1_relaxed.cif,-0.0017273836,-3.091521236573196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Ir3O2_gen_7459_relaxed__1_relaxed.cif,-1.4576421,Ce5Ir3O2_gen_7459_relaxed__1,4.0,3.0
CrystalLLM-with-sg,formula_Ca2Sb2RuPtO12_gen_5475_relaxed__1_relaxed.cif,1.0031623,-1.5316370565944226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Sb2RuPtO12_gen_5475_relaxed__1_relaxed.cif,-1.2750318,Ca2Sb2RuPtO12_gen_5475_relaxed__1,2.25,1.7853571071357126
CrystalLLM-with-sg,formula_Cs2HfZrF8_gen_3587_relaxed__1_relaxed.cif,1.0010185,-1.9473407706635925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2HfZrF8_gen_3587_relaxed__1_relaxed.cif,-3.6911728,Cs2HfZrF8_gen_3587_relaxed__1,2.8333333333333335,2.3746344747958346
CrystalLLM-with-sg,formula_Ce2AlAu_gen_2975_relaxed__1_relaxed.cif,0.0007005222,-1.142538858075045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2AlAu_gen_2975_relaxed__1_relaxed.cif,-0.4987604,Ce2AlAu_gen_2975_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_CeCo3H_gen_8861_relaxed__1_relaxed.cif,-0.0009092763,-8.617444522490412e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCo3H_gen_8861_relaxed__1_relaxed.cif,-0.14901805,CeCo3H_gen_8861_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_CeSm2Dy_gen_410_relaxed__1_relaxed.cif,-0.0005079396,-2.186308032471058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSm2Dy_gen_410_relaxed__1_relaxed.cif,0.7376225,CeSm2Dy_gen_410_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Cs2InBiS4_gen_5929_relaxed__1_relaxed.cif,1.0004575,-1.2218604248498828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2InBiS4_gen_5929_relaxed__1_relaxed.cif,-1.0075749,Cs2InBiS4_gen_5929_relaxed__1,2.625,2.117634293262177
CrystalLLM-with-sg,formula_Ca3Y3ScTe8_gen_3292_relaxed__1_relaxed.cif,-0.00030562282,-0.4340056921125314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Y3ScTe8_gen_3292_relaxed__1_relaxed.cif,-0.91725636,Ca3Y3ScTe8_gen_3292_relaxed__1,2.5,3.605551275463989
CrystalLLM-with-sg,formula_Cd5Cu4Sn3_gen_8758_relaxed__1_relaxed.cif,-0.00184533,-0.618923115800289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd5Cu4Sn3_gen_8758_relaxed__1_relaxed.cif,0.032370254,Cd5Cu4Sn3_gen_8758_relaxed__1,5.666666666666667,2.1343747458109497
CrystalLLM-with-sg,formula_Ce7(InRu)2_gen_8254_relaxed__1_relaxed.cif,-0.00020194799,-1.88818302998363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce7(InRu)2_gen_8254_relaxed__1_relaxed.cif,-0.29724902,Ce7(InRu)2_gen_8254_relaxed__1,2.4,2.2
CrystalLLM-with-sg,formula_CeGaCu4_gen_1502_relaxed__1_relaxed.cif,-0.0004312247,-7.447095335387551e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeGaCu4_gen_1502_relaxed__1_relaxed.cif,-0.259587,CeGaCu4_gen_1502_relaxed__1,9.0,4.123105625617661
CrystalLLM-with-sg,formula_Cd5Ag5Au2_gen_5536_relaxed__1_relaxed.cif,-0.0007651746,-0.0415762968434226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd5Ag5Au2_gen_5536_relaxed__1_relaxed.cif,-0.026843965,Cd5Ag5Au2_gen_5536_relaxed__1,9.5,1.118033988749895
CrystalLLM-with-sg,formula_CdWCl10_gen_590_relaxed__1_relaxed.cif,0.99947214,-0.572572234092176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdWCl10_gen_590_relaxed__1_relaxed.cif,-1.3117052,CdWCl10_gen_590_relaxed__1,2.5,2.4324199198877374
CrystalLLM-with-sg,formula_CaCuSn2_gen_2275_relaxed__1_relaxed.cif,0.00029552728,-0.5645439826988532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCuSn2_gen_2275_relaxed__1_relaxed.cif,-0.39612108,CaCuSn2_gen_2275_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Cs2AlF6_gen_3968_relaxed__1_relaxed.cif,0.0017411336,-5.483237561107033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2AlF6_gen_3968_relaxed__1_relaxed.cif,0.016100734,Cs2AlF6_gen_3968_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaCu6Ru2O11_gen_5356_relaxed__1_relaxed.cif,-0.0016045012,-0.0924005795251682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCu6Ru2O11_gen_5356_relaxed__1_relaxed.cif,-1.2298793,CaCu6Ru2O11_gen_5356_relaxed__1,2.7222222222222223,1.4455124256952985
CrystalLLM-with-sg,formula_CeNdTeP_gen_2549_relaxed__1_relaxed.cif,1.0002733,-0.0663473789693415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNdTeP_gen_2549_relaxed__1_relaxed.cif,-1.5900095,CeNdTeP_gen_2549_relaxed__1,3.5,1.8027756377319946
CrystalLLM-with-sg,formula_CeNdBiSe_gen_2458_relaxed__1_relaxed.cif,-0.0002129376,5.4557970670208654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNdBiSe_gen_2458_relaxed__1_relaxed.cif,-1.4349612,CeNdBiSe_gen_2458_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs2Er(CdCl4)3_gen_371_relaxed__1_relaxed.cif,0.9998851,-0.2584599047380296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Er(CdCl4)3_gen_371_relaxed__1_relaxed.cif,-1.8857973,Cs2Er(CdCl4)3_gen_371_relaxed__1,2.7,1.676305461424021
CrystalLLM-with-sg,formula_Ce3(NdTe2)4_gen_2501_relaxed__1_relaxed.cif,0.00038497522,-0.1806165450135115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3(NdTe2)4_gen_2501_relaxed__1_relaxed.cif,-1.723612,Ce3(NdTe2)4_gen_2501_relaxed__1,4.0,0.7559289460184544
CrystalLLM-with-sg,formula_Ca4EuAlO6_gen_9405_relaxed__1_relaxed.cif,0.99938524,-2.450034648993555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4EuAlO6_gen_9405_relaxed__1_relaxed.cif,-2.2751894,Ca4EuAlO6_gen_9405_relaxed__1,2.25,0.6614378277661477
CrystalLLM-with-sg,formula_CeCdPd2_gen_1617_relaxed__1_relaxed.cif,0.00070634857,-1.559391554093431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCdPd2_gen_1617_relaxed__1_relaxed.cif,-0.07528974,CeCdPd2_gen_1617_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce3CdPAu7_gen_5925_relaxed__1_relaxed.cif,0.0007613972,-0.5745856182275575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3CdPAu7_gen_5925_relaxed__1_relaxed.cif,-0.6717951,Ce3CdPAu7_gen_5925_relaxed__1,5.5,3.6742346141747673
CrystalLLM-with-sg,formula_CeNdTm_gen_7329_relaxed__1_relaxed.cif,-0.00020513311,-2.231762920397712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNdTm_gen_7329_relaxed__1_relaxed.cif,0.1241591,CeNdTm_gen_7329_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Cs2CuAs_gen_9175_relaxed__1_relaxed.cif,0.0017761439,-0.4888705608282462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2CuAs_gen_9175_relaxed__1_relaxed.cif,-0.30353248,Cs2CuAs_gen_9175_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Ca7Mg4Tl3_gen_703_relaxed__1_relaxed.cif,-0.0032667592,-0.0496369475950669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca7Mg4Tl3_gen_703_relaxed__1_relaxed.cif,-0.25203854,Ca7Mg4Tl3_gen_703_relaxed__1,4.1,2.5079872407968904
CrystalLLM-with-sg,formula_Cd7In13_gen_1187_relaxed__1_relaxed.cif,-0.003008224,-0.1530583166552142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7In13_gen_1187_relaxed__1_relaxed.cif,-0.005286768,Cd7In13_gen_1187_relaxed__1,9.363636363636363,0.9791208740244551
CrystalLLM-with-sg,formula_Cs2Ge2Se5_gen_867_relaxed__1_relaxed.cif,0.9994602,-0.4776810542874987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Ge2Se5_gen_867_relaxed__1_relaxed.cif,-0.647801,Cs2Ge2Se5_gen_867_relaxed__1,2.2222222222222223,1.6850834320114556
CrystalLLM-with-sg,formula_Ca3(HgH)2_gen_6339_relaxed__1_relaxed.cif,0.9987916,-0.3175956490438049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3(HgH)2_gen_6339_relaxed__1_relaxed.cif,-0.5750683,Ca3(HgH)2_gen_6339_relaxed__1,3.625,1.5761900266148114
CrystalLLM-with-sg,formula_Ce2SmMg_gen_5676_relaxed__1_relaxed.cif,-0.0004186593,-0.098596289246419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2SmMg_gen_5676_relaxed__1_relaxed.cif,0.12197557,Ce2SmMg_gen_5676_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Cs2Ge2Br7_gen_11096_relaxed__1_relaxed.cif,0.99949825,-0.2154563740126305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Ge2Br7_gen_11096_relaxed__1_relaxed.cif,-1.3606402,Cs2Ge2Br7_gen_11096_relaxed__1,2.6,2.3323807579381204
CrystalLLM-with-sg,formula_Ce8AlZn2_gen_7094_relaxed__1_relaxed.cif,-0.0002622865,-7.714397215675055e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce8AlZn2_gen_7094_relaxed__1_relaxed.cif,-0.20792255,Ce8AlZn2_gen_7094_relaxed__1,1.6666666666666667,0.74535599249993
CrystalLLM-with-sg,formula_Ce2CoP4Ir3_gen_7067_relaxed__1_relaxed.cif,-0.00017094612,-1.2287272747935678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2CoP4Ir3_gen_7067_relaxed__1_relaxed.cif,-1.0085571,Ce2CoP4Ir3_gen_7067_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Cs2AsS3_gen_5575_relaxed__1_relaxed.cif,0.9999846,-7.922281749862924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2AsS3_gen_5575_relaxed__1_relaxed.cif,-0.8166045,Cs2AsS3_gen_5575_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ce4Ga9Pt_gen_7404_relaxed__1_relaxed.cif,-0.0002899319,-1.71222436011103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4Ga9Pt_gen_7404_relaxed__1_relaxed.cif,-0.6149303,Ce4Ga9Pt_gen_7404_relaxed__1,5.166666666666667,2.6718699236468995
CrystalLLM-with-sg,formula_CrGaPd2_gen_4359_relaxed__1_relaxed.cif,-0.00024683028,-0.4576301258388217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrGaPd2_gen_4359_relaxed__1_relaxed.cif,-0.27542952,CrGaPd2_gen_4359_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CoSi3W2_gen_11286_relaxed__1_relaxed.cif,0.0008174442,-4.6378875315639085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoSi3W2_gen_11286_relaxed__1_relaxed.cif,-0.07136745,CoSi3W2_gen_11286_relaxed__1,6.222222222222222,2.042752923427804
CrystalLLM-with-sg,formula_Co6SiW_gen_2422_relaxed__1_relaxed.cif,-0.001515124,-3.850806407960205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co6SiW_gen_2422_relaxed__1_relaxed.cif,0.90159535,Co6SiW_gen_2422_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-with-sg,formula_Cs2KCd4O4_gen_5803_relaxed__1_relaxed.cif,0.99855804,-0.6605182546190084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2KCd4O4_gen_5803_relaxed__1_relaxed.cif,-1.1747061,Cs2KCd4O4_gen_5803_relaxed__1,3.0,0.5773502691896257
CrystalLLM-with-sg,formula_CrFeNi2H_gen_9728_relaxed__1_relaxed.cif,0.0011318959,-24.95017057241001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrFeNi2H_gen_9728_relaxed__1_relaxed.cif,0.5549357,CrFeNi2H_gen_9728_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-with-sg,formula_Ca2SiHIr6_gen_884_relaxed__1_relaxed.cif,0.0003899783,-6.97787687205964e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2SiHIr6_gen_884_relaxed__1_relaxed.cif,-0.56497705,Ca2SiHIr6_gen_884_relaxed__1,3.6,3.32264954516723
CrystalLLM-with-sg,formula_Ce3Ge5_gen_7471_relaxed__1_relaxed.cif,-0.00067714974,-2.3366045624028344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Ge5_gen_7471_relaxed__1_relaxed.cif,-0.35940218,Ce3Ge5_gen_7471_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_Ce5SbHRh2_gen_2122_relaxed__1_relaxed.cif,-0.0011494234,-28.68242572415907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5SbHRh2_gen_2122_relaxed__1_relaxed.cif,0.27183843,Ce5SbHRh2_gen_2122_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_CdAg_gen_11218_relaxed__1_relaxed.cif,-0.0013851076,-0.3038068867061804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAg_gen_11218_relaxed__1_relaxed.cif,-0.048674136,CdAg_gen_11218_relaxed__1,8.0,1.4142135623730951
CrystalLLM-with-sg,formula_CaSc2Al4Cu5_gen_480_relaxed__1_relaxed.cif,-0.0005238503,-1.3263330338997317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSc2Al4Cu5_gen_480_relaxed__1_relaxed.cif,-0.31756234,CaSc2Al4Cu5_gen_480_relaxed__1,5.125,2.7128168017763383
CrystalLLM-with-sg,formula_Ce2Mn(SiH)2_gen_4350_relaxed__1_relaxed.cif,-0.0015478767,-26.07387925477258,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Mn(SiH)2_gen_4350_relaxed__1_relaxed.cif,0.005947873,Ce2Mn(SiH)2_gen_4350_relaxed__1,4.0,2.412090756622109
CrystalLLM-with-sg,formula_CeTeSe2_gen_3043_relaxed__1_relaxed.cif,0.9973824,-0.0238538182828257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTeSe2_gen_3043_relaxed__1_relaxed.cif,-1.3004204,CeTeSe2_gen_3043_relaxed__1,3.5,2.8722813232690143
CrystalLLM-with-sg,formula_Ce2SiCl2_gen_2762_relaxed__1_relaxed.cif,1.0011235,-6.405519909082709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2SiCl2_gen_2762_relaxed__1_relaxed.cif,-0.79062617,Ce2SiCl2_gen_2762_relaxed__1,2.5714285714285716,3.849198167230709
CrystalLLM-with-sg,formula_Ca8TmZn_gen_7257_relaxed__1_relaxed.cif,-0.002252996,-1.489929466639676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca8TmZn_gen_7257_relaxed__1_relaxed.cif,-0.055961013,Ca8TmZn_gen_7257_relaxed__1,2.6,1.7435595774162693
CrystalLLM-with-sg,formula_CaLa2MgIr_gen_3341_relaxed__1_relaxed.cif,-0.0012153462,-2.92392454244986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLa2MgIr_gen_3341_relaxed__1_relaxed.cif,-0.2346029,CaLa2MgIr_gen_3341_relaxed__1,4.4,4.029888335921977
CrystalLLM-with-sg,formula_CoPPd5_gen_1194_relaxed__1_relaxed.cif,-2.4475157e-05,-8.525843630098789e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoPPd5_gen_1194_relaxed__1_relaxed.cif,-0.3042773,CoPPd5_gen_1194_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-with-sg,formula_CaErTm_gen_11361_relaxed__1_relaxed.cif,-0.0012193248,-9.60245300130598e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaErTm_gen_11361_relaxed__1_relaxed.cif,0.030637711,CaErTm_gen_11361_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-with-sg,formula_Ca3TbPr3Se8_gen_5739_relaxed__1_relaxed.cif,0.001294028,-0.6310830699307673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3TbPr3Se8_gen_5739_relaxed__1_relaxed.cif,-1.445236,Ca3TbPr3Se8_gen_5739_relaxed__1,4.444444444444445,3.095197394929804
CrystalLLM-with-sg,formula_Cs(TlI2)3_gen_10776_relaxed__1_relaxed.cif,0.9986626,-0.1632954609552236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(TlI2)3_gen_10776_relaxed__1_relaxed.cif,-1.0151389,Cs(TlI2)3_gen_10776_relaxed__1,4.7,1.1
CrystalLLM-with-sg,formula_Ce2B2Ru2C_gen_4983_relaxed__1_relaxed.cif,0.0007286668,-1.3227751514409152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2B2Ru2C_gen_4983_relaxed__1_relaxed.cif,-0.07362298,Ce2B2Ru2C_gen_4983_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Cd2GaHgAu_gen_5758_relaxed__1_relaxed.cif,-0.0010926574,-0.2947412597012395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2GaHgAu_gen_5758_relaxed__1_relaxed.cif,-0.18287812,Cd2GaHgAu_gen_5758_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_Cd2Au9_gen_5087_relaxed__1_relaxed.cif,-0.00048408657,-0.0119982831863542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Au9_gen_5087_relaxed__1_relaxed.cif,-0.10702847,Cd2Au9_gen_5087_relaxed__1,9.777777777777779,0.7856742013183861
CrystalLLM-with-sg,formula_CaDyInPb_gen_11190_relaxed__1_relaxed.cif,-0.0026985444,-1.847932802516436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaDyInPb_gen_11190_relaxed__1_relaxed.cif,-0.03658612,CaDyInPb_gen_11190_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ce2Nd3Sm6Ho_gen_7286_relaxed__1_relaxed.cif,-0.0006391555,-1.4356162642274728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Nd3Sm6Ho_gen_7286_relaxed__1_relaxed.cif,-0.2705682,Ce2Nd3Sm6Ho_gen_7286_relaxed__1,3.272727272727273,0.8624393618641034
CrystalLLM-with-sg,formula_Ca8CdIn2_gen_11171_relaxed__1_relaxed.cif,-0.00062084943,-0.7928403209146186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca8CdIn2_gen_11171_relaxed__1_relaxed.cif,-0.3155467,Ca8CdIn2_gen_11171_relaxed__1,3.7142857142857144,1.1605769149479943
CrystalLLM-with-sg,formula_CaZn3(Ga5Pd2)2_gen_595_relaxed__1_relaxed.cif,0.00023993477,-0.053118728081285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaZn3(Ga5Pd2)2_gen_595_relaxed__1_relaxed.cif,-0.5475853,CaZn3(Ga5Pd2)2_gen_595_relaxed__1,7.0,1.7950549357115013
CrystalLLM-with-sg,formula_Ce8Os3RuI4_gen_7558_relaxed__1_relaxed.cif,-0.00066994876,-2.495954644612647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce8Os3RuI4_gen_7558_relaxed__1_relaxed.cif,-0.6142466,Ce8Os3RuI4_gen_7558_relaxed__1,4.0,0.9258200997725514
CrystalLLM-with-sg,formula_CaY2O4_gen_9885_relaxed__1_relaxed.cif,1.0004724,-1.8393412444386377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaY2O4_gen_9885_relaxed__1_relaxed.cif,-3.684083,CaY2O4_gen_9885_relaxed__1,3.5714285714285716,1.1157499537009505
CrystalLLM-with-sg,formula_CaMgCd2O4_gen_2244_relaxed__1_relaxed.cif,-0.00069232285,-7.007349056414396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaMgCd2O4_gen_2244_relaxed__1_relaxed.cif,-2.4520047,CaMgCd2O4_gen_2244_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_CdSiAu3_gen_7101_relaxed__1_relaxed.cif,0.0020567253,-0.4325890227972869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdSiAu3_gen_7101_relaxed__1_relaxed.cif,-0.08790647,CdSiAu3_gen_7101_relaxed__1,3.8,2.5219040425836985
CrystalLLM-with-sg,formula_Ca2NdCu2(NiAs2)2_gen_11970_relaxed__1_relaxed.cif,-0.00093057007,-2.576860216058842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2NdCu2(NiAs2)2_gen_11970_relaxed__1_relaxed.cif,-0.6282912,Ca2NdCu2(NiAs2)2_gen_11970_relaxed__1,4.818181818181818,3.157046428033698
CrystalLLM-with-sg,formula_CaGaCu4_gen_9104_relaxed__1_relaxed.cif,-0.001756981,-9.109124470296396e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGaCu4_gen_9104_relaxed__1_relaxed.cif,-0.12574899,CaGaCu4_gen_9104_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ce5Sn2Bi_gen_11602_relaxed__1_relaxed.cif,0.00016107038,-1.4197502292016655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Sn2Bi_gen_11602_relaxed__1_relaxed.cif,0.49198034,Ce5Sn2Bi_gen_11602_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Cd4Hg_gen_8738_relaxed__1_relaxed.cif,-0.0010017157,-0.3199012162985795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd4Hg_gen_8738_relaxed__1_relaxed.cif,-0.057115614,Cd4Hg_gen_8738_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CeSmRu2_gen_6840_relaxed__1_relaxed.cif,-0.0009120479,-3.0435961013619224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmRu2_gen_6840_relaxed__1_relaxed.cif,-0.5685926,CeSmRu2_gen_6840_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_CdAg3_gen_6414_relaxed__1_relaxed.cif,-0.0013174787,-9.051162216671468e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAg3_gen_6414_relaxed__1_relaxed.cif,0.008410454,CdAg3_gen_6414_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca3Si3Ni11B3_gen_728_relaxed__1_relaxed.cif,-0.0011767372,-0.0335520329590195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Si3Ni11B3_gen_728_relaxed__1_relaxed.cif,-0.5154794,Ca3Si3Ni11B3_gen_728_relaxed__1,2.5625,2.474084426611186
CrystalLLM-with-sg,formula_Co2(HSe)3_gen_2080_relaxed__1_relaxed.cif,0.0004290864,-3.8227582695636633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2(HSe)3_gen_2080_relaxed__1_relaxed.cif,-0.27973336,Co2(HSe)3_gen_2080_relaxed__1,2.0,1.0690449676496976
CrystalLLM-with-sg,formula_CeSi_gen_6083_relaxed__1_relaxed.cif,-8.3729625e-05,1.736084771186237e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSi_gen_6083_relaxed__1_relaxed.cif,-0.6840317,CeSi_gen_6083_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_Ce4GeSb2Se_gen_6147_relaxed__1_relaxed.cif,0.00046035275,-1.0033771107381613e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4GeSb2Se_gen_6147_relaxed__1_relaxed.cif,-1.247885,Ce4GeSb2Se_gen_6147_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cd2Mo2O9_gen_9118_relaxed__1_relaxed.cif,0.99658656,-1.9781894275094103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Mo2O9_gen_9118_relaxed__1_relaxed.cif,-1.2412624,Cd2Mo2O9_gen_9118_relaxed__1,2.5,1.8929694486000912
CrystalLLM-with-sg,formula_Ce2RhAu_gen_804_relaxed__1_relaxed.cif,-0.0015300177,-8.8506767414741e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2RhAu_gen_804_relaxed__1_relaxed.cif,-0.43911517,Ce2RhAu_gen_804_relaxed__1,6.333333333333333,2.1343747458109497
CrystalLLM-with-sg,formula_Cs2KH6Pt_gen_9136_relaxed__1_relaxed.cif,0.99814534,-3.502291801087306e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2KH6Pt_gen_9136_relaxed__1_relaxed.cif,-0.42240536,Cs2KH6Pt_gen_9136_relaxed__1,3.6,3.32264954516723
CrystalLLM-with-sg,formula_CoNi3_gen_5652_relaxed__1_relaxed.cif,-0.0004997216,-1.4776223586428976e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoNi3_gen_5652_relaxed__1_relaxed.cif,0.0037630647,CoNi3_gen_5652_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce4NdHoPb3N2_gen_10290_relaxed__1_relaxed.cif,-0.0009007305,-0.9719747470267424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4NdHoPb3N2_gen_10290_relaxed__1_relaxed.cif,-0.74351287,Ce4NdHoPb3N2_gen_10290_relaxed__1,5.0,3.122498999199199
CrystalLLM-with-sg,formula_Ca5Hg2_gen_10549_relaxed__1_relaxed.cif,-0.0007289164,-1.5293659682569494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5Hg2_gen_10549_relaxed__1_relaxed.cif,-0.2581977,Ca5Hg2_gen_10549_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Cs2AlBr6_gen_244_relaxed__1_relaxed.cif,0.0014156252,-4.385170569782281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2AlBr6_gen_244_relaxed__1_relaxed.cif,-0.017293349,Cs2AlBr6_gen_244_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cd(Fe2N)3_gen_9858_relaxed__1_relaxed.cif,-0.0018667579,-0.3157308225001848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd(Fe2N)3_gen_9858_relaxed__1_relaxed.cif,0.031274095,Cd(Fe2N)3_gen_9858_relaxed__1,2.5454545454545454,1.233150906022776
CrystalLLM-with-sg,formula_CeSF_gen_4512_relaxed__1_relaxed.cif,0.99950814,-2.5269063713317608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSF_gen_4512_relaxed__1_relaxed.cif,-3.4289021,CeSF_gen_4512_relaxed__1,3.125,2.0879116360612584
CrystalLLM-with-sg,formula_Ce2Pr(YTe2)3_gen_4498_relaxed__1_relaxed.cif,-6.297976e-05,-1.980214250642593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Pr(YTe2)3_gen_4498_relaxed__1_relaxed.cif,-1.3313924,Ce2Pr(YTe2)3_gen_4498_relaxed__1,4.222222222222222,0.9162456945817024
CrystalLLM-with-sg,formula_CaCeSn2_gen_568_relaxed__1_relaxed.cif,0.00030602515,-1.8053623597322683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCeSn2_gen_568_relaxed__1_relaxed.cif,-0.3930986,CaCeSn2_gen_568_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ce5ZrS6_gen_9465_relaxed__1_relaxed.cif,-0.00068441033,-1.340024657885886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5ZrS6_gen_9465_relaxed__1_relaxed.cif,-1.6420214,Ce5ZrS6_gen_9465_relaxed__1,4.5,1.6583123951777
CrystalLLM-with-sg,formula_Ce3TmGa2_gen_8658_relaxed__1_relaxed.cif,-0.00055300444,-1.324268239167339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3TmGa2_gen_8658_relaxed__1_relaxed.cif,-0.43558773,Ce3TmGa2_gen_8658_relaxed__1,5.6,2.244994432064365
CrystalLLM-with-sg,formula_Ca2ZnSi2_gen_11010_relaxed__1_relaxed.cif,-0.0012820587,8.739267117954285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2ZnSi2_gen_11010_relaxed__1_relaxed.cif,-0.4708443,Ca2ZnSi2_gen_11010_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Ce3Tl3Ag2_gen_6982_relaxed__1_relaxed.cif,-0.00032632798,-5.687988229709311e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Tl3Ag2_gen_6982_relaxed__1_relaxed.cif,-0.22462714,Ce3Tl3Ag2_gen_6982_relaxed__1,8.25,1.7853571071357126
CrystalLLM-with-sg,formula_Ce3InGa2_gen_2153_relaxed__1_relaxed.cif,-0.00033432245,-2.111534794501516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3InGa2_gen_2153_relaxed__1_relaxed.cif,0.02547644,Ce3InGa2_gen_2153_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_CaY2_gen_5305_relaxed__1_relaxed.cif,-0.0017034113,-2.358174564420825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaY2_gen_5305_relaxed__1_relaxed.cif,0.111486614,CaY2_gen_5305_relaxed__1,6.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_CaGa5_gen_6505_relaxed__1_relaxed.cif,-0.0017806031,-0.9836874979787904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGa5_gen_6505_relaxed__1_relaxed.cif,-0.39329022,CaGa5_gen_6505_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_Cs2KF2_gen_7010_relaxed__1_relaxed.cif,0.9964372,-0.4778443229273262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2KF2_gen_7010_relaxed__1_relaxed.cif,-2.1994817,Cs2KF2_gen_7010_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_CaSc2InPd4_gen_7671_relaxed__1_relaxed.cif,-0.00089172646,-3.566225005518016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSc2InPd4_gen_7671_relaxed__1_relaxed.cif,-0.6479974,CaSc2InPd4_gen_7671_relaxed__1,6.6,0.4898979485566356
CrystalLLM-with-sg,formula_Ca4La_gen_6115_relaxed__1_relaxed.cif,-0.0020532273,-1.11880852730443e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4La_gen_6115_relaxed__1_relaxed.cif,0.014843658,Ca4La_gen_6115_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_Cs2HgAu3I4_gen_2102_relaxed__1_relaxed.cif,0.9985237,-0.2520426021035744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2HgAu3I4_gen_2102_relaxed__1_relaxed.cif,-0.5632148,Cs2HgAu3I4_gen_2102_relaxed__1,3.3,1.676305461424021
CrystalLLM-with-sg,formula_CaHoPt2_gen_5757_relaxed__1_relaxed.cif,-0.0006047115,-0.1201083429290967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaHoPt2_gen_5757_relaxed__1_relaxed.cif,-0.90633106,CaHoPt2_gen_5757_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Ce4Hg2PO6_gen_1262_relaxed__1_relaxed.cif,-0.0008401051,-0.3488007565137616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4Hg2PO6_gen_1262_relaxed__1_relaxed.cif,-2.8629897,Ce4Hg2PO6_gen_1262_relaxed__1,2.857142857142857,1.5050933932646768
CrystalLLM-with-sg,formula_Ce5Y_gen_11624_relaxed__1_relaxed.cif,-0.0002585873,-2.391614108106656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Y_gen_11624_relaxed__1_relaxed.cif,0.44481197,Ce5Y_gen_11624_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_CaNi2_gen_3599_relaxed__1_relaxed.cif,-0.0013737679,-1.6416422982600286e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNi2_gen_3599_relaxed__1_relaxed.cif,-0.01277715,CaNi2_gen_3599_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Cd4Sn2Hg3_gen_2089_relaxed__1_relaxed.cif,-1.0833144e-05,-1.03452732872939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd4Sn2Hg3_gen_2089_relaxed__1_relaxed.cif,-0.025211722,Cd4Sn2Hg3_gen_2089_relaxed__1,3.6,1.3564659966250536
CrystalLLM-with-sg,formula_Ce3BeCl3_gen_7250_relaxed__1_relaxed.cif,0.00034800172,-7.8898339843695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3BeCl3_gen_7250_relaxed__1_relaxed.cif,-1.7170693,Ce3BeCl3_gen_7250_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-with-sg,formula_CeHoTl_gen_539_relaxed__1_relaxed.cif,-0.0007391125,-4.448004561962786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeHoTl_gen_539_relaxed__1_relaxed.cif,-0.2219491,CeHoTl_gen_539_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_CeNdRu_gen_2166_relaxed__1_relaxed.cif,-0.0004445985,-1.4296979233875753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNdRu_gen_2166_relaxed__1_relaxed.cif,-0.34778857,CeNdRu_gen_2166_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Ce2Pb_gen_3025_relaxed__1_relaxed.cif,-0.00014748424,-1.5100910216204275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Pb_gen_3025_relaxed__1_relaxed.cif,-0.28842545,Ce2Pb_gen_3025_relaxed__1,3.6666666666666665,3.7712361663282534
CrystalLLM-with-sg,formula_Cs2K3Na2MoF4_gen_3131_relaxed__1_relaxed.cif,0.8625064,-3.2516148809085887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2K3Na2MoF4_gen_3131_relaxed__1_relaxed.cif,0.020954475,Cs2K3Na2MoF4_gen_3131_relaxed__1,3.909090909090909,2.5028908905338554
CrystalLLM-with-sg,formula_Ce2Al3Rh_gen_5500_relaxed__1_relaxed.cif,-0.00017568469,-1.0435956353462462e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Al3Rh_gen_5500_relaxed__1_relaxed.cif,-0.704497,Ce2Al3Rh_gen_5500_relaxed__1,3.3333333333333335,1.7950549357115015
CrystalLLM-with-sg,formula_CaPrPd4_gen_7355_relaxed__1_relaxed.cif,-0.0016281791,-1.3974462613333893e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPrPd4_gen_7355_relaxed__1_relaxed.cif,-0.6442618,CaPrPd4_gen_7355_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CeDyAlCd_gen_11708_relaxed__1_relaxed.cif,-0.0017749965,-1.1108189598204423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDyAlCd_gen_11708_relaxed__1_relaxed.cif,0.6779585,CeDyAlCd_gen_11708_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_CaMgHg2_gen_5664_relaxed__1_relaxed.cif,-0.0010758378,-9.133407148353885e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaMgHg2_gen_5664_relaxed__1_relaxed.cif,-0.42223716,CaMgHg2_gen_5664_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Ce7S13_gen_4486_relaxed__1_relaxed.cif,-0.0002854988,-1.8894587241713333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce7S13_gen_4486_relaxed__1_relaxed.cif,-2.3973262,Ce7S13_gen_4486_relaxed__1,5.090909090909091,1.443137078762504
CrystalLLM-with-sg,formula_CeLuMgCd_gen_11806_relaxed__1_relaxed.cif,-0.000981003,-2.8749911525355105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeLuMgCd_gen_11806_relaxed__1_relaxed.cif,0.3733851,CeLuMgCd_gen_11806_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeNd2Tm3_gen_8372_relaxed__1_relaxed.cif,-0.0003088899,-2.8104157018163884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNd2Tm3_gen_8372_relaxed__1_relaxed.cif,0.029179841,CeNd2Tm3_gen_8372_relaxed__1,5.6,1.8547236990991407
CrystalLLM-with-sg,formula_Cs2K3HgTe6_gen_11726_relaxed__1_relaxed.cif,0.9957998,-0.5023514782270084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2K3HgTe6_gen_11726_relaxed__1_relaxed.cif,-0.6718073,Cs2K3HgTe6_gen_11726_relaxed__1,3.3333333333333335,1.1547005383792515
CrystalLLM-with-sg,formula_Ca2Sb2Pd_gen_10303_relaxed__1_relaxed.cif,0.0013082959,-1.0218732802252005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Sb2Pd_gen_10303_relaxed__1_relaxed.cif,-0.97192335,Ca2Sb2Pd_gen_10303_relaxed__1,3.6,2.5768197453450252
CrystalLLM-with-sg,formula_CeGa2Cu5_gen_3780_relaxed__1_relaxed.cif,-0.0010679178,-3.030280628985234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeGa2Cu5_gen_3780_relaxed__1_relaxed.cif,0.1750358,CeGa2Cu5_gen_3780_relaxed__1,4.857142857142857,3.907084094622098
CrystalLLM-with-sg,formula_Cd2AgAu9_gen_5993_relaxed__1_relaxed.cif,0.0004854612,-0.0935252381792337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2AgAu9_gen_5993_relaxed__1_relaxed.cif,-0.0673381,Cd2AgAu9_gen_5993_relaxed__1,10.2,0.4
CrystalLLM-with-sg,formula_CoCuSn10_gen_1704_relaxed__1_relaxed.cif,0.000102452934,-1.105419625347752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoCuSn10_gen_1704_relaxed__1_relaxed.cif,-0.010710761,CoCuSn10_gen_1704_relaxed__1,2.5,2.101586702153082
CrystalLLM-with-sg,formula_CoMo2Ru_gen_7644_relaxed__1_relaxed.cif,-0.0013427436,-4.691010063964438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoMo2Ru_gen_7644_relaxed__1_relaxed.cif,0.48517957,CoMo2Ru_gen_7644_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca4Tl4Ag3_gen_10391_relaxed__1_relaxed.cif,-0.0019010603,-4.7827902469143616e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4Tl4Ag3_gen_10391_relaxed__1_relaxed.cif,-0.30776656,Ca4Tl4Ag3_gen_10391_relaxed__1,6.0,3.559026084010437
CrystalLLM-with-sg,formula_CdCu2(OsO4)3_gen_11113_relaxed__1_relaxed.cif,-0.0016426556,-0.7169768222849761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdCu2(OsO4)3_gen_11113_relaxed__1_relaxed.cif,-1.1809853,CdCu2(OsO4)3_gen_11113_relaxed__1,2.05,1.2031209415515964
CrystalLLM-with-sg,formula_CoRe5_gen_7879_relaxed__1_relaxed.cif,-0.0023277588,-3.8129398605028095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoRe5_gen_7879_relaxed__1_relaxed.cif,0.0016565323,CoRe5_gen_7879_relaxed__1,9.2,0.4
CrystalLLM-with-sg,formula_Co7Ni3_gen_7076_relaxed__1_relaxed.cif,-0.0008552596,-4.533025119305678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co7Ni3_gen_7076_relaxed__1_relaxed.cif,1.0835208,Co7Ni3_gen_7076_relaxed__1,5.714285714285714,1.9059520091609046
CrystalLLM-with-sg,formula_CaErCo_gen_9921_relaxed__1_relaxed.cif,-0.0022257492,-0.0472181305078982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaErCo_gen_9921_relaxed__1_relaxed.cif,0.087434724,CaErCo_gen_9921_relaxed__1,3.0833333333333335,1.2555432644432802
CrystalLLM-with-sg,formula_CaCu4F14_gen_2647_relaxed__1_relaxed.cif,0.99459076,-0.3095128049781039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCu4F14_gen_2647_relaxed__1_relaxed.cif,-2.5314894,CaCu4F14_gen_2647_relaxed__1,2.2,1.7204650534085253
CrystalLLM-with-sg,formula_Ce3Sm(NiSe3)2_gen_7642_relaxed__1_relaxed.cif,-0.0012462884,-0.0606241867612796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Sm(NiSe3)2_gen_7642_relaxed__1_relaxed.cif,-1.4978323,Ce3Sm(NiSe3)2_gen_7642_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_CeTlBi2_gen_3916_relaxed__1_relaxed.cif,9.345263e-05,-0.3068417944689726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTlBi2_gen_3916_relaxed__1_relaxed.cif,-0.3806417,CeTlBi2_gen_3916_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca7In4Sn_gen_5222_relaxed__1_relaxed.cif,-0.0007070936,-0.0405483461859291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca7In4Sn_gen_5222_relaxed__1_relaxed.cif,-0.45555502,Ca7In4Sn_gen_5222_relaxed__1,4.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_Ce2Tl3NiS6_gen_6649_relaxed__1_relaxed.cif,-0.0001186952,-1.6879994710281334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Tl3NiS6_gen_6649_relaxed__1_relaxed.cif,-1.3584238,Ce2Tl3NiS6_gen_6649_relaxed__1,3.6,0.8
CrystalLLM-with-sg,formula_Cs2K8H_gen_11258_relaxed__1_relaxed.cif,0.9983183,-0.8275125734637027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2K8H_gen_11258_relaxed__1_relaxed.cif,-0.26507974,Cs2K8H_gen_11258_relaxed__1,2.375,0.9921567416492215
CrystalLLM-with-sg,formula_CdPbO2_gen_3644_relaxed__1_relaxed.cif,0.9980761,-1.0644710664224022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdPbO2_gen_3644_relaxed__1_relaxed.cif,-1.41957,CdPbO2_gen_3644_relaxed__1,4.25,0.82915619758885
CrystalLLM-with-sg,formula_CaCuF6_gen_8401_relaxed__1_relaxed.cif,-0.0028725602,-3.122141943605328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCuF6_gen_8401_relaxed__1_relaxed.cif,-3.0254402,CaCuF6_gen_8401_relaxed__1,3.2,1.469693845669907
CrystalLLM-with-sg,formula_CeVFe4_gen_6533_relaxed__1_relaxed.cif,-0.0019323789,-2.794225681047996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeVFe4_gen_6533_relaxed__1_relaxed.cif,0.032669142,CeVFe4_gen_6533_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ce3Pr3Cu2Ir3_gen_10078_relaxed__1_relaxed.cif,-0.00061644614,-0.6313902019219971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Pr3Cu2Ir3_gen_10078_relaxed__1_relaxed.cif,-0.61437786,Ce3Pr3Cu2Ir3_gen_10078_relaxed__1,3.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_Ce2NdCu3_gen_7966_relaxed__1_relaxed.cif,-0.00029506534,-2.335669486696285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2NdCu3_gen_7966_relaxed__1_relaxed.cif,-0.13001992,Ce2NdCu3_gen_7966_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Ce7Mg4In9_gen_11196_relaxed__1_relaxed.cif,-0.0004111156,-0.0118734260929733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce7Mg4In9_gen_11196_relaxed__1_relaxed.cif,-0.26101303,Ce7Mg4In9_gen_11196_relaxed__1,4.777777777777778,2.9165343885348194
CrystalLLM-with-sg,formula_Cs2(SiAu)7_gen_10767_relaxed__1_relaxed.cif,0.0012499094,-1.0208987341273169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2(SiAu)7_gen_10767_relaxed__1_relaxed.cif,-0.17512532,Cs2(SiAu)7_gen_10767_relaxed__1,4.875,2.521780125229002
CrystalLLM-with-sg,formula_Ca2Rh3Pb4_gen_11314_relaxed__1_relaxed.cif,-0.00045799464,-0.0397885900395376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Rh3Pb4_gen_11314_relaxed__1_relaxed.cif,-0.36043113,Ca2Rh3Pb4_gen_11314_relaxed__1,4.266666666666667,1.3888444437333105
CrystalLLM-with-sg,formula_Ce(GeRu)2_gen_2936_relaxed__1_relaxed.cif,-0.0014675483,-1.4638687909883037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce(GeRu)2_gen_2936_relaxed__1_relaxed.cif,-0.26497212,Ce(GeRu)2_gen_2936_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca4Al6CuSi2Pd7_gen_1239_relaxed__1_relaxed.cif,-0.0009586662,-1.7133775745003594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4Al6CuSi2Pd7_gen_1239_relaxed__1_relaxed.cif,-0.6357126,Ca4Al6CuSi2Pd7_gen_1239_relaxed__1,4.833333333333333,1.922093765778466
CrystalLLM-with-sg,formula_Ce3(DyRu)2_gen_7720_relaxed__1_relaxed.cif,-0.000752829,-0.4226517719756042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3(DyRu)2_gen_7720_relaxed__1_relaxed.cif,-0.42220786,Ce3(DyRu)2_gen_7720_relaxed__1,2.5833333333333335,2.498610725094158
CrystalLLM-with-sg,formula_CeCl2_gen_1433_relaxed__1_relaxed.cif,0.99844444,-0.4257831750241055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCl2_gen_1433_relaxed__1_relaxed.cif,-2.663597,CeCl2_gen_1433_relaxed__1,3.5,2.0615528128088303
CrystalLLM-with-sg,formula_Ce6RhPb2_gen_4858_relaxed__1_relaxed.cif,-0.00023422018,-9.889701469497678e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce6RhPb2_gen_4858_relaxed__1_relaxed.cif,-0.3256264,Ce6RhPb2_gen_4858_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_Ce4H2C_gen_6702_relaxed__1_relaxed.cif,-0.00079758465,-2.407711449126167e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4H2C_gen_6702_relaxed__1_relaxed.cif,-0.3170567,Ce4H2C_gen_6702_relaxed__1,4.285714285714286,1.0301575072754257
CrystalLLM-with-sg,formula_Cd3IrO6_gen_10612_relaxed__1_relaxed.cif,-0.0027843788,-1.496441705406507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3IrO6_gen_10612_relaxed__1_relaxed.cif,-0.55180264,Cd3IrO6_gen_10612_relaxed__1,1.7058823529411764,0.8921029934178294
CrystalLLM-with-sg,formula_CaHoSn2_gen_6838_relaxed__1_relaxed.cif,-3.227219e-05,-1.247760330999144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaHoSn2_gen_6838_relaxed__1_relaxed.cif,-0.68559253,CaHoSn2_gen_6838_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CdAu2_gen_11184_relaxed__1_relaxed.cif,-0.0010669082,-3.1534991769459385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAu2_gen_11184_relaxed__1_relaxed.cif,-0.11816728,CdAu2_gen_11184_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce7Zn4_gen_5123_relaxed__1_relaxed.cif,-0.00081023946,-0.0620505512395011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce7Zn4_gen_5123_relaxed__1_relaxed.cif,-0.2074298,Ce7Zn4_gen_5123_relaxed__1,2.6,1.42828568570857
CrystalLLM-with-sg,formula_Cd5PdAu_gen_5166_relaxed__1_relaxed.cif,-0.0013566166,-1.431115243808782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd5PdAu_gen_5166_relaxed__1_relaxed.cif,-0.18055996,Cd5PdAu_gen_5166_relaxed__1,6.0,3.1622776601683795
CrystalLLM-with-sg,formula_Ce6SN7_gen_11060_relaxed__1_relaxed.cif,0.0006434843,-0.3981402262406024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce6SN7_gen_11060_relaxed__1_relaxed.cif,-1.8038785,Ce6SN7_gen_11060_relaxed__1,3.3333333333333335,1.3333333333333333
CrystalLLM-with-sg,formula_CdAgAu_gen_52_relaxed__1_relaxed.cif,-0.00068790466,-0.1160055679664745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAgAu_gen_52_relaxed__1_relaxed.cif,-0.11471701,CdAgAu_gen_52_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Cs2Cu2IrO6_gen_5476_relaxed__1_relaxed.cif,0.99673975,-3.08255215203939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Cu2IrO6_gen_5476_relaxed__1_relaxed.cif,-0.2899228,Cs2Cu2IrO6_gen_5476_relaxed__1,2.2857142857142856,1.8294640678379568
CrystalLLM-with-sg,formula_Cs2AuI_gen_8999_relaxed__1_relaxed.cif,-0.00042149797,-0.2455277193287136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2AuI_gen_8999_relaxed__1_relaxed.cif,-0.9954672,Cs2AuI_gen_8999_relaxed__1,4.5,0.5
CrystalLLM-with-sg,formula_Ce2Si3OsC_gen_1527_relaxed__1_relaxed.cif,0.00056350976,-1.4384107660952823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Si3OsC_gen_1527_relaxed__1_relaxed.cif,-0.4870059,Ce2Si3OsC_gen_1527_relaxed__1,5.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_CeErRu_gen_6075_relaxed__1_relaxed.cif,-0.000703156,-1.719006295961071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeErRu_gen_6075_relaxed__1_relaxed.cif,-0.34323493,CeErRu_gen_6075_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-with-sg,formula_CeZnCu_gen_7597_relaxed__1_relaxed.cif,-0.0007712133,-3.0285933752411505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeZnCu_gen_7597_relaxed__1_relaxed.cif,-0.15427086,CeZnCu_gen_7597_relaxed__1,5.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_Co2Si3_gen_8333_relaxed__1_relaxed.cif,0.0014524609,-2.7797795179469013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2Si3_gen_8333_relaxed__1_relaxed.cif,-0.4303446,Co2Si3_gen_8333_relaxed__1,6.4,1.3564659966250536
CrystalLLM-with-sg,formula_CdBRu_gen_6408_relaxed__1_relaxed.cif,0.0007351674,-5.362566487059011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdBRu_gen_6408_relaxed__1_relaxed.cif,-0.1242615,CdBRu_gen_6408_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_Cd2BiPb_gen_9559_relaxed__1_relaxed.cif,3.901124e-05,-0.4579031857026706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2BiPb_gen_9559_relaxed__1_relaxed.cif,0.0064424276,Cd2BiPb_gen_9559_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_CrAgSe2_gen_8810_relaxed__1_relaxed.cif,-0.0016402863,-0.1181719287391692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrAgSe2_gen_8810_relaxed__1_relaxed.cif,-0.30241352,CrAgSe2_gen_8810_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_CeBeP_gen_7438_relaxed__1_relaxed.cif,-0.0005886704,-1.296078478843506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeBeP_gen_7438_relaxed__1_relaxed.cif,-1.0111243,CeBeP_gen_7438_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_CdAu_gen_7862_relaxed__1_relaxed.cif,-0.0003960058,-0.2962620858047768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAu_gen_7862_relaxed__1_relaxed.cif,-0.1651335,CdAu_gen_7862_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce5Ga2Sb_gen_3426_relaxed__1_relaxed.cif,0.0003769733,-1.6067868131033909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Ga2Sb_gen_3426_relaxed__1_relaxed.cif,-0.15029785,Ce5Ga2Sb_gen_3426_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_CaAsPt3_gen_2621_relaxed__1_relaxed.cif,-0.0012128539,-2.9962023614312057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAsPt3_gen_2621_relaxed__1_relaxed.cif,-0.8847867,CaAsPt3_gen_2621_relaxed__1,6.666666666666667,1.8856180831641267
CrystalLLM-with-sg,formula_CeSmOsRu_gen_7261_relaxed__1_relaxed.cif,-0.0016388372,-2.040079180884011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmOsRu_gen_7261_relaxed__1_relaxed.cif,-0.03831762,CeSmOsRu_gen_7261_relaxed__1,3.5,2.5
CrystalLLM-with-sg,formula_CdAg4Sb_gen_821_relaxed__1_relaxed.cif,-0.0024274662,-1.124494221464173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAg4Sb_gen_821_relaxed__1_relaxed.cif,0.024792552,CdAg4Sb_gen_821_relaxed__1,5.5,1.5
CrystalLLM-with-sg,formula_CaSmZnHg_gen_10961_relaxed__1_relaxed.cif,-0.0014268421,-6.852358519888302e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSmZnHg_gen_10961_relaxed__1_relaxed.cif,-0.41469178,CaSmZnHg_gen_10961_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaPrAgSn_gen_1456_relaxed__1_relaxed.cif,-0.001661703,-7.551254466165744e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPrAgSn_gen_1456_relaxed__1_relaxed.cif,-0.28677112,CaPrAgSn_gen_1456_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeTl3Hg2_gen_1887_relaxed__1_relaxed.cif,-0.00045363605,-0.513308403092109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTl3Hg2_gen_1887_relaxed__1_relaxed.cif,-0.20024818,CeTl3Hg2_gen_1887_relaxed__1,7.6,2.0591260281974
CrystalLLM-with-sg,formula_CeHfZr2(TaN3)2_gen_11987_relaxed__1_relaxed.cif,-0.00018709898,-0.1902844617203805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeHfZr2(TaN3)2_gen_11987_relaxed__1_relaxed.cif,-1.589342,CeHfZr2(TaN3)2_gen_11987_relaxed__1,4.25,1.299038105676658
CrystalLLM-with-sg,formula_Ca3La2Y_gen_2856_relaxed__1_relaxed.cif,-0.0011417009,-0.0055002561837489,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3La2Y_gen_2856_relaxed__1_relaxed.cif,0.020267487,Ca3La2Y_gen_2856_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CeCu2(SiPd)2_gen_1040_relaxed__1_relaxed.cif,0.00020461157,-3.889887307582626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCu2(SiPd)2_gen_1040_relaxed__1_relaxed.cif,-0.39360267,CeCu2(SiPd)2_gen_1040_relaxed__1,1.7142857142857142,1.7496355305594127
CrystalLLM-with-sg,formula_Ce4(ScGa)3_gen_2910_relaxed__1_relaxed.cif,-0.0007420592,-1.2342189522396294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4(ScGa)3_gen_2910_relaxed__1_relaxed.cif,-0.5049095,Ce4(ScGa)3_gen_2910_relaxed__1,5.428571428571429,2.821202522590214
CrystalLLM-with-sg,formula_CaNdTiO4_gen_8573_relaxed__1_relaxed.cif,-0.0005158968,-0.6196412971676092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNdTiO4_gen_8573_relaxed__1_relaxed.cif,-2.008216,CaNdTiO4_gen_8573_relaxed__1,2.8,2.227105745132009
CrystalLLM-with-sg,formula_CeAs2Pd_gen_7249_relaxed__1_relaxed.cif,-0.00055630505,-4.676066357813421e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAs2Pd_gen_7249_relaxed__1_relaxed.cif,-0.9553492,CeAs2Pd_gen_7249_relaxed__1,8.0,2.8284271247461903
CrystalLLM-with-sg,formula_CaGa2HPd6_gen_6929_relaxed__1_relaxed.cif,-0.0007358864,-0.0671988639642162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGa2HPd6_gen_6929_relaxed__1_relaxed.cif,-0.67539465,CaGa2HPd6_gen_6929_relaxed__1,1.4,0.48989794855663565
CrystalLLM-with-sg,formula_CeSbH_gen_11852_relaxed__1_relaxed.cif,-0.0006804764,-24.25827200774356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSbH_gen_11852_relaxed__1_relaxed.cif,-0.9117665,CeSbH_gen_11852_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_CeTmMo4_gen_11401_relaxed__1_relaxed.cif,0.00018975884,-2.0617702289008566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTmMo4_gen_11401_relaxed__1_relaxed.cif,-0.006864533,CeTmMo4_gen_11401_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CeCoNi_gen_3752_relaxed__1_relaxed.cif,-0.0015079305,-0.7364465500082011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCoNi_gen_3752_relaxed__1_relaxed.cif,-0.34647495,CeCoNi_gen_3752_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Ce4GaOs2_gen_4920_relaxed__1_relaxed.cif,-0.0009483062,-0.0223520586287662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4GaOs2_gen_4920_relaxed__1_relaxed.cif,-0.3281111,Ce4GaOs2_gen_4920_relaxed__1,3.7142857142857144,1.0301575072754254
CrystalLLM-with-sg,formula_CeSmAu2_gen_3394_relaxed__1_relaxed.cif,-0.0003791973,-0.4969097590209975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmAu2_gen_3394_relaxed__1_relaxed.cif,-0.72141635,CeSmAu2_gen_3394_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ca3Ce2AgS6_gen_7053_relaxed__1_relaxed.cif,0.13934839,-0.0356590740072367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Ce2AgS6_gen_7053_relaxed__1_relaxed.cif,-2.1007104,Ca3Ce2AgS6_gen_7053_relaxed__1,4.583333333333333,1.6562172428626492
CrystalLLM-with-sg,formula_CeIn_gen_6935_relaxed__1_relaxed.cif,0.00019599125,-5.825695868298152e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeIn_gen_6935_relaxed__1_relaxed.cif,-0.3367532,CeIn_gen_6935_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cs2InPt_gen_9085_relaxed__1_relaxed.cif,-0.0012716874,-1.0228387452560783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2InPt_gen_9085_relaxed__1_relaxed.cif,-0.26380762,Cs2InPt_gen_9085_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_CdCu2BSe4_gen_2295_relaxed__1_relaxed.cif,-0.0022234768,-3.205061967695981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdCu2BSe4_gen_2295_relaxed__1_relaxed.cif,0.27401343,CdCu2BSe4_gen_2295_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ce2Si4Ni_gen_7867_relaxed__1_relaxed.cif,-0.0005697422,-2.682732982485037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Si4Ni_gen_7867_relaxed__1_relaxed.cif,-0.6510717,Ce2Si4Ni_gen_7867_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_CeHo3(SO)4_gen_2434_relaxed__1_relaxed.cif,0.99919546,-3.6021610723206825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeHo3(SO)4_gen_2434_relaxed__1_relaxed.cif,-2.9561708,CeHo3(SO)4_gen_2434_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_CaCdIn2Ga_gen_5122_relaxed__1_relaxed.cif,-0.0014939308,-0.3405717299488174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCdIn2Ga_gen_5122_relaxed__1_relaxed.cif,-0.3550272,CaCdIn2Ga_gen_5122_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce2Ru3C2_gen_2803_relaxed__1_relaxed.cif,-0.0016970932,-3.21511430378338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Ru3C2_gen_2803_relaxed__1_relaxed.cif,0.00043030083,Ce2Ru3C2_gen_2803_relaxed__1,2.8,1.9390719429665315
CrystalLLM-with-sg,formula_Cd2H2Rh_gen_10354_relaxed__1_relaxed.cif,-0.00039180368,-7.594038431739249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2H2Rh_gen_10354_relaxed__1_relaxed.cif,-0.016356751,Cd2H2Rh_gen_10354_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce2Y2HoTl3_gen_10532_relaxed__1_relaxed.cif,-0.0006744005,-5.160502457531916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Y2HoTl3_gen_10532_relaxed__1_relaxed.cif,-0.3037662,Ce2Y2HoTl3_gen_10532_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaGa4NiRh2_gen_11238_relaxed__1_relaxed.cif,-0.0006952919,-2.191577704443463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGa4NiRh2_gen_11238_relaxed__1_relaxed.cif,-0.41112417,CaGa4NiRh2_gen_11238_relaxed__1,4.0,2.70801280154532
CrystalLLM-with-sg,formula_CaP_gen_3129_relaxed__1_relaxed.cif,-0.000823237,-5.655473700965501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaP_gen_3129_relaxed__1_relaxed.cif,-0.60838556,CaP_gen_3129_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CoIr2Os_gen_5081_relaxed__1_relaxed.cif,-0.0015360713,-4.270865548906225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoIr2Os_gen_5081_relaxed__1_relaxed.cif,0.005755171,CoIr2Os_gen_5081_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_CaY5Te6_gen_10162_relaxed__1_relaxed.cif,1.0032656,-0.3996911385038095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaY5Te6_gen_10162_relaxed__1_relaxed.cif,-1.5092803,CaY5Te6_gen_10162_relaxed__1,4.571428571428571,0.7284313590846836
CrystalLLM-with-sg,formula_Cd6In2SnHg2_gen_1950_relaxed__1_relaxed.cif,-0.0011785254,-0.6823474664209698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd6In2SnHg2_gen_1950_relaxed__1_relaxed.cif,-0.039970756,Cd6In2SnHg2_gen_1950_relaxed__1,7.090909090909091,1.083306844346635
CrystalLLM-with-sg,formula_CrIr5_gen_6454_relaxed__1_relaxed.cif,0.00024608523,-5.191419458705226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrIr5_gen_6454_relaxed__1_relaxed.cif,-0.1033778,CrIr5_gen_6454_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs(TlCl2)3_gen_8523_relaxed__1_relaxed.cif,0.00080406666,-3.609353762125895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(TlCl2)3_gen_8523_relaxed__1_relaxed.cif,-1.73186,Cs(TlCl2)3_gen_8523_relaxed__1,4.8,3.9191835884530852
CrystalLLM-with-sg,formula_Ce2MnGa6_gen_4150_relaxed__1_relaxed.cif,-0.00068616867,-1.3692294340989117e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2MnGa6_gen_4150_relaxed__1_relaxed.cif,-0.47880206,Ce2MnGa6_gen_4150_relaxed__1,4.0,4.546060565661952
CrystalLLM-with-sg,formula_Ce3Nd2DySe6_gen_7230_relaxed__1_relaxed.cif,0.9985802,-2.140522056840291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Nd2DySe6_gen_7230_relaxed__1_relaxed.cif,-2.035792,Ce3Nd2DySe6_gen_7230_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_Ca2Tl6F11_gen_11818_relaxed__1_relaxed.cif,0.9997171,-0.3227155319108146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Tl6F11_gen_11818_relaxed__1_relaxed.cif,-2.6499283,Ca2Tl6F11_gen_11818_relaxed__1,2.5555555555555554,1.4614384931073228
CrystalLLM-with-sg,formula_CaMgAg_gen_8191_relaxed__1_relaxed.cif,-0.0016710386,-7.059156891795191e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaMgAg_gen_8191_relaxed__1_relaxed.cif,-0.26648945,CaMgAg_gen_8191_relaxed__1,4.3,1.2688577540449522
CrystalLLM-with-sg,formula_Ca7La9Pr4_gen_923_relaxed__1_relaxed.cif,-0.0014650449,-0.0190480977154701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca7La9Pr4_gen_923_relaxed__1_relaxed.cif,0.019597664,Ca7La9Pr4_gen_923_relaxed__1,9.916666666666666,1.7539637649874324
CrystalLLM-with-sg,formula_CaNdAgPb_gen_7664_relaxed__1_relaxed.cif,0.0030853972,-0.7220274440581104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNdAgPb_gen_7664_relaxed__1_relaxed.cif,-0.1139124,CaNdAgPb_gen_7664_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Cd7In2Pb3_gen_4431_relaxed__1_relaxed.cif,-0.0016254894,-0.0088299617686539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7In2Pb3_gen_4431_relaxed__1_relaxed.cif,-0.02644743,Cd7In2Pb3_gen_4431_relaxed__1,9.666666666666666,1.3743685418725535
CrystalLLM-with-sg,formula_CaZnGe2Au_gen_4113_relaxed__1_relaxed.cif,-0.0011764579,-2.992280267867113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaZnGe2Au_gen_4113_relaxed__1_relaxed.cif,-0.19083928,CaZnGe2Au_gen_4113_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_CdIn2Hg7Bi_gen_2462_relaxed__1_relaxed.cif,-0.0027768165,-0.0287360346250471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdIn2Hg7Bi_gen_2462_relaxed__1_relaxed.cif,-0.027066872,CdIn2Hg7Bi_gen_2462_relaxed__1,5.9,0.8306623862918076
CrystalLLM-with-sg,formula_CaAl2SiIr_gen_1894_relaxed__1_relaxed.cif,0.00043142587,-0.1379472289089264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAl2SiIr_gen_1894_relaxed__1_relaxed.cif,-0.77675295,CaAl2SiIr_gen_1894_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_CaGa_gen_5999_relaxed__1_relaxed.cif,-0.002484873,-1.2692806288697825e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGa_gen_5999_relaxed__1_relaxed.cif,-0.47210458,CaGa_gen_5999_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaIn2Cu_gen_8391_relaxed__1_relaxed.cif,-0.0013543181,-0.3364245731928287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaIn2Cu_gen_8391_relaxed__1_relaxed.cif,-0.29244405,CaIn2Cu_gen_8391_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ce2Nd3TmTe6_gen_5491_relaxed__1_relaxed.cif,1.0001582,-1.7811881679226202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Nd3TmTe6_gen_5491_relaxed__1_relaxed.cif,-1.0129852,Ce2Nd3TmTe6_gen_5491_relaxed__1,3.142857142857143,0.8329931278350431
CrystalLLM-with-sg,formula_Ce6Ir3BrCl2_gen_4774_relaxed__1_relaxed.cif,-0.0021378994,-0.5840266882203122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce6Ir3BrCl2_gen_4774_relaxed__1_relaxed.cif,-1.503151,Ce6Ir3BrCl2_gen_4774_relaxed__1,3.4285714285714284,1.293626448305345
CrystalLLM-with-sg,formula_CaDyGa2_gen_6977_relaxed__1_relaxed.cif,-0.0017957091,-5.899174430458089e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaDyGa2_gen_6977_relaxed__1_relaxed.cif,-0.57473594,CaDyGa2_gen_6977_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs2Cd(AuI3)2_gen_400_relaxed__1_relaxed.cif,0.9967468,-1.0381044920225244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Cd(AuI3)2_gen_400_relaxed__1_relaxed.cif,-0.5043621,Cs2Cd(AuI3)2_gen_400_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_CaNdAs2Rh5_gen_3920_relaxed__1_relaxed.cif,-0.0016867816,-1.7727799735910477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNdAs2Rh5_gen_3920_relaxed__1_relaxed.cif,-0.6808599,CaNdAs2Rh5_gen_3920_relaxed__1,4.888888888888889,4.433319409613334
CrystalLLM-with-sg,formula_Ca7LaN3_gen_10089_relaxed__1_relaxed.cif,-0.000111114234,-0.6531190101933182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca7LaN3_gen_10089_relaxed__1_relaxed.cif,-0.91807926,Ca7LaN3_gen_10089_relaxed__1,4.222222222222222,1.314684396244359
CrystalLLM-with-sg,formula_CaLa2Cu_gen_1112_relaxed__1_relaxed.cif,-0.0013871975,-0.3263588276303469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLa2Cu_gen_1112_relaxed__1_relaxed.cif,-0.17152381,CaLa2Cu_gen_1112_relaxed__1,4.25,3.191786333700926
CrystalLLM-with-sg,formula_Ce2HgH2_gen_2200_relaxed__1_relaxed.cif,-0.0019738115,-0.8687854402991912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2HgH2_gen_2200_relaxed__1_relaxed.cif,-0.4518638,Ce2HgH2_gen_2200_relaxed__1,3.6,1.4966629547095764
CrystalLLM-with-sg,formula_Cs2K2Bi2Au_gen_1480_relaxed__1_relaxed.cif,-0.0016903952,-1.266381606594887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2K2Bi2Au_gen_1480_relaxed__1_relaxed.cif,-0.1787922,Cs2K2Bi2Au_gen_1480_relaxed__1,5.714285714285714,1.0301575072754254
CrystalLLM-with-sg,formula_Co2Ni3_gen_724_relaxed__1_relaxed.cif,-0.00044551492,-1.378674849335999e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2Ni3_gen_724_relaxed__1_relaxed.cif,0.0038300604,Co2Ni3_gen_724_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cs2Cd4HgPb3_gen_5044_relaxed__1_relaxed.cif,0.0004092604,-0.9379232159757662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Cd4HgPb3_gen_5044_relaxed__1_relaxed.cif,-0.116160035,Cs2Cd4HgPb3_gen_5044_relaxed__1,5.0,3.1622776601683795
CrystalLLM-with-sg,formula_Ca3LaHg2_gen_1087_relaxed__1_relaxed.cif,-0.00022374094,-0.479513378002616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3LaHg2_gen_1087_relaxed__1_relaxed.cif,-0.3136838,Ca3LaHg2_gen_1087_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ce2AsN2_gen_5429_relaxed__1_relaxed.cif,-0.0012932643,9.286213682539732e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2AsN2_gen_5429_relaxed__1_relaxed.cif,-1.6963683,Ce2AsN2_gen_5429_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs2KAu2_gen_1322_relaxed__1_relaxed.cif,-0.0021767914,-4.1419109670857546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2KAu2_gen_1322_relaxed__1_relaxed.cif,-0.2585686,Cs2KAu2_gen_1322_relaxed__1,4.2,1.469693845669907
CrystalLLM-with-sg,formula_Ce2(MgSb3)3_gen_4172_relaxed__1_relaxed.cif,-0.0010995045,-0.0757396534548413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2(MgSb3)3_gen_4172_relaxed__1_relaxed.cif,-0.5731687,Ce2(MgSb3)3_gen_4172_relaxed__1,6.461538461538462,2.373422864698694
CrystalLLM-with-sg,formula_Ca2Nd2Ag_gen_7834_relaxed__1_relaxed.cif,-0.00047999248,-1.5665478276005145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Nd2Ag_gen_7834_relaxed__1_relaxed.cif,-0.12154195,Ca2Nd2Ag_gen_7834_relaxed__1,7.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_Ce8C3NCl4_gen_4585_relaxed__1_relaxed.cif,-0.000627961,-8.494669882445072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce8C3NCl4_gen_4585_relaxed__1_relaxed.cif,-1.534072,Ce8C3NCl4_gen_4585_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CoNiMo2_gen_3453_relaxed__1_relaxed.cif,-0.0008518696,-8.07043248350133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoNiMo2_gen_3453_relaxed__1_relaxed.cif,-0.022588447,CoNiMo2_gen_3453_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cd2InAg_gen_478_relaxed__1_relaxed.cif,-0.0022955611,-0.3782364153690041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2InAg_gen_478_relaxed__1_relaxed.cif,-0.03104277,Cd2InAg_gen_478_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_Cd(HRh)2_gen_9302_relaxed__1_relaxed.cif,-0.0016266033,-1.89799174421191e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd(HRh)2_gen_9302_relaxed__1_relaxed.cif,-0.14204544,Cd(HRh)2_gen_9302_relaxed__1,3.6,3.2000000000000006
CrystalLLM-with-sg,formula_CrHg(SO4)2_gen_1414_relaxed__1_relaxed.cif,0.9962449,-0.8200629540278631,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrHg(SO4)2_gen_1414_relaxed__1_relaxed.cif,-1.1037576,CrHg(SO4)2_gen_1414_relaxed__1,1.6,1.4966629547095767
CrystalLLM-with-sg,formula_CeCd_gen_6444_relaxed__1_relaxed.cif,-0.0007775128,-1.9184098735678616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCd_gen_6444_relaxed__1_relaxed.cif,-0.13336095,CeCd_gen_6444_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_CdOs3ClO13_gen_1084_relaxed__1_relaxed.cif,0.12046183,-0.5085162709312903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdOs3ClO13_gen_1084_relaxed__1_relaxed.cif,-0.9385495,CdOs3ClO13_gen_1084_relaxed__1,1.3333333333333333,0.5962847939999438
CrystalLLM-with-sg,formula_Ce2ZnTe_gen_6543_relaxed__1_relaxed.cif,-0.0004751347,-3.478829294825595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2ZnTe_gen_6543_relaxed__1_relaxed.cif,-0.85408795,Ce2ZnTe_gen_6543_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_Cr2Rh5_gen_3268_relaxed__1_relaxed.cif,-0.0020717941,-3.775534604278166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cr2Rh5_gen_3268_relaxed__1_relaxed.cif,0.5083668,Cr2Rh5_gen_3268_relaxed__1,6.4,0.4898979485566356
CrystalLLM-with-sg,formula_Ca2NiAu_gen_8408_relaxed__1_relaxed.cif,-0.00073023885,-5.5348717477320834e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2NiAu_gen_8408_relaxed__1_relaxed.cif,-0.46787766,Ca2NiAu_gen_8408_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaTbHg2_gen_734_relaxed__1_relaxed.cif,-0.0017329007,-6.758164770908154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTbHg2_gen_734_relaxed__1_relaxed.cif,-0.53082085,CaTbHg2_gen_734_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cd2SbPd2_gen_3208_relaxed__1_relaxed.cif,-0.00070858,-0.7973112144654817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2SbPd2_gen_3208_relaxed__1_relaxed.cif,-0.3768686,Cd2SbPd2_gen_3208_relaxed__1,6.4,1.4966629547095764
CrystalLLM-with-sg,formula_Ca4NdSm3Se8_gen_9323_relaxed__1_relaxed.cif,-0.00019274652,-1.019646452394962e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4NdSm3Se8_gen_9323_relaxed__1_relaxed.cif,-1.1163235,Ca4NdSm3Se8_gen_9323_relaxed__1,3.076923076923077,3.8722193688163755
CrystalLLM-with-sg,formula_Ca2GaCo_gen_2785_relaxed__1_relaxed.cif,-0.0005495772,-0.0315994108610915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2GaCo_gen_2785_relaxed__1_relaxed.cif,-0.2714998,Ca2GaCo_gen_2785_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_CeH2Br7_gen_3900_relaxed__1_relaxed.cif,0.9988655,-0.3265550242424373,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeH2Br7_gen_3900_relaxed__1_relaxed.cif,-1.3248723,CeH2Br7_gen_3900_relaxed__1,1.5,1.0
CrystalLLM-with-sg,formula_Cd4Ag5_gen_10920_relaxed__1_relaxed.cif,-0.0014394484,-0.0167185179345188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd4Ag5_gen_10920_relaxed__1_relaxed.cif,-0.0013314933,Cd4Ag5_gen_10920_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CeSmTl2_gen_6762_relaxed__1_relaxed.cif,-0.00019931793,-0.8812942856028009,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmTl2_gen_6762_relaxed__1_relaxed.cif,-0.26959723,CeSmTl2_gen_6762_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ce4CdOs_gen_11898_relaxed__1_relaxed.cif,5.8781356e-05,-2.0367153203428123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4CdOs_gen_11898_relaxed__1_relaxed.cif,0.3711606,Ce4CdOs_gen_11898_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-with-sg,formula_Ca2Ni2Sn_gen_8336_relaxed__1_relaxed.cif,0.00033882633,-7.235157571790336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Ni2Sn_gen_8336_relaxed__1_relaxed.cif,-0.3758701,Ca2Ni2Sn_gen_8336_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cs2Hg_gen_781_relaxed__1_relaxed.cif,-0.0007008612,-1.036735093461752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Hg_gen_781_relaxed__1_relaxed.cif,-0.119140506,Cs2Hg_gen_781_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-with-sg,formula_CaLaTlPd_gen_710_relaxed__1_relaxed.cif,-0.0018379688,-2.1745913346219345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLaTlPd_gen_710_relaxed__1_relaxed.cif,-0.30003297,CaLaTlPd_gen_710_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca2In5Ge3_gen_6874_relaxed__1_relaxed.cif,-0.0003011115,-0.944764239043012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2In5Ge3_gen_6874_relaxed__1_relaxed.cif,-0.11452432,Ca2In5Ge3_gen_6874_relaxed__1,3.0,0.9258200997725514
CrystalLLM-with-sg,formula_Ca3TbCe2N6_gen_2145_relaxed__1_relaxed.cif,0.99910474,-5.313901567966707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3TbCe2N6_gen_2145_relaxed__1_relaxed.cif,-1.2610993,Ca3TbCe2N6_gen_2145_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_CaSbOsO6_gen_11420_relaxed__1_relaxed.cif,0.002099093,-3.178435263823043e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSbOsO6_gen_11420_relaxed__1_relaxed.cif,-2.154142,CaSbOsO6_gen_11420_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Ce2PrDyN4_gen_10169_relaxed__1_relaxed.cif,-0.0016818382,-7.660043304638014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2PrDyN4_gen_10169_relaxed__1_relaxed.cif,-1.1112243,Ce2PrDyN4_gen_10169_relaxed__1,3.0,1.3228756555322954
CrystalLLM-with-sg,formula_Co2HRu2_gen_5029_relaxed__1_relaxed.cif,-0.0007783994,-9.953987011688897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2HRu2_gen_5029_relaxed__1_relaxed.cif,0.98022175,Co2HRu2_gen_5029_relaxed__1,4.0,1.7888543819998317
CrystalLLM-with-sg,formula_CaAl2_gen_6031_relaxed__1_relaxed.cif,-0.0012676753,6.194536392080013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAl2_gen_6031_relaxed__1_relaxed.cif,-0.33466935,CaAl2_gen_6031_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Cd2SbPb(ClO2)2_gen_223_relaxed__1_relaxed.cif,0.9974704,-0.1198496193834562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2SbPb(ClO2)2_gen_223_relaxed__1_relaxed.cif,-1.5743697,Cd2SbPb(ClO2)2_gen_223_relaxed__1,1.9,0.8306623862918074
CrystalLLM-with-sg,formula_CeErCO_gen_10727_relaxed__1_relaxed.cif,0.0003811568,-3.2101927639307046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeErCO_gen_10727_relaxed__1_relaxed.cif,-0.87990963,CeErCO_gen_10727_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaLaSe2_gen_4975_relaxed__1_relaxed.cif,0.00053441525,-0.5278995389811748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLaSe2_gen_4975_relaxed__1_relaxed.cif,-1.3542929,CaLaSe2_gen_4975_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_CaAg3_gen_6571_relaxed__1_relaxed.cif,-0.00204546,-2.560641772948983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAg3_gen_6571_relaxed__1_relaxed.cif,-0.18786143,CaAg3_gen_6571_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Ce5Bi2C3_gen_1838_relaxed__1_relaxed.cif,-0.000600975,-0.2980084078705652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Bi2C3_gen_1838_relaxed__1_relaxed.cif,-0.31619754,Ce5Bi2C3_gen_1838_relaxed__1,4.285714285714286,1.6659862556700857
CrystalLLM-with-sg,formula_CaTiNbN3_gen_8629_relaxed__1_relaxed.cif,0.0005515143,-2.967431984007658e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTiNbN3_gen_8629_relaxed__1_relaxed.cif,-1.5167651,CaTiNbN3_gen_8629_relaxed__1,3.8333333333333335,1.9507833184532708
CrystalLLM-with-sg,formula_CdSnHg_gen_2226_relaxed__1_relaxed.cif,0.0003040433,-0.2767595945763547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdSnHg_gen_2226_relaxed__1_relaxed.cif,0.001704827,CdSnHg_gen_2226_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca2H9I7_gen_9707_relaxed__1_relaxed.cif,0.9993659,-0.2146935431291472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2H9I7_gen_9707_relaxed__1_relaxed.cif,-0.81539106,Ca2H9I7_gen_9707_relaxed__1,1.2666666666666666,0.9977753031397179
CrystalLLM-with-sg,formula_CaTmAl4_gen_2949_relaxed__1_relaxed.cif,-0.0012016147,-2.1139889114849449e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTmAl4_gen_2949_relaxed__1_relaxed.cif,-0.17355125,CaTmAl4_gen_2949_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_CaMgPb6_gen_6203_relaxed__1_relaxed.cif,-0.0011023134,-3.251895903435684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaMgPb6_gen_6203_relaxed__1_relaxed.cif,-0.12515214,CaMgPb6_gen_6203_relaxed__1,9.666666666666666,2.4267032964268394
CrystalLLM-with-sg,formula_Cs(GaSb4)2_gen_6511_relaxed__1_relaxed.cif,1.0051136,-1.901855920135945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(GaSb4)2_gen_6511_relaxed__1_relaxed.cif,-0.27681884,Cs(GaSb4)2_gen_6511_relaxed__1,2.909090909090909,0.899954085146515
CrystalLLM-with-sg,formula_CrRh_gen_10725_relaxed__1_relaxed.cif,-0.0027561635,-1.925358578769023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrRh_gen_10725_relaxed__1_relaxed.cif,-0.08343632,CrRh_gen_10725_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CdGa3SnTe3_gen_9061_relaxed__1_relaxed.cif,0.0010684505,-0.0667480685726414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdGa3SnTe3_gen_9061_relaxed__1_relaxed.cif,-0.22238344,CdGa3SnTe3_gen_9061_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaPb3_gen_10785_relaxed__1_relaxed.cif,-0.0013580099,-1.5343175690478217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPb3_gen_10785_relaxed__1_relaxed.cif,0.15477517,CaPb3_gen_10785_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ce5Ho2NbN8_gen_10896_relaxed__1_relaxed.cif,0.0003511496,-0.3551261569381686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Ho2NbN8_gen_10896_relaxed__1_relaxed.cif,-1.4907454,Ce5Ho2NbN8_gen_10896_relaxed__1,2.875,1.7275343701356567
CrystalLLM-with-sg,formula_Cd2PbAu2_gen_9558_relaxed__1_relaxed.cif,-0.00024975464,-7.941434399946903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2PbAu2_gen_9558_relaxed__1_relaxed.cif,-0.13882071,Cd2PbAu2_gen_9558_relaxed__1,8.4,1.4966629547095764
CrystalLLM-with-sg,formula_Cs2Ca(BeSe2)2_gen_5432_relaxed__1_relaxed.cif,0.0004909523,-1.248119362317336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Ca(BeSe2)2_gen_5432_relaxed__1_relaxed.cif,-0.9187244,Cs2Ca(BeSe2)2_gen_5432_relaxed__1,4.333333333333333,3.3499585403736303
CrystalLLM-with-sg,formula_CaCeZnAu_gen_2256_relaxed__1_relaxed.cif,-0.0005945079,-0.0623602370067147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCeZnAu_gen_2256_relaxed__1_relaxed.cif,-0.5041629,CaCeZnAu_gen_2256_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaCd3_gen_2610_relaxed__1_relaxed.cif,-0.002688948,-1.127785434108556e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCd3_gen_2610_relaxed__1_relaxed.cif,0.096269965,CaCd3_gen_2610_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce5Ho3P8_gen_4978_relaxed__1_relaxed.cif,-0.0009836517,-0.0461851908033448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Ho3P8_gen_4978_relaxed__1_relaxed.cif,-1.3706939,Ce5Ho3P8_gen_4978_relaxed__1,4.588235294117647,1.682394076008834
CrystalLLM-with-sg,formula_Ca4BiSb2_gen_2270_relaxed__1_relaxed.cif,0.0020066835,-0.8456843722061597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4BiSb2_gen_2270_relaxed__1_relaxed.cif,-0.8969964,Ca4BiSb2_gen_2270_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Ce8HC3Cl4_gen_1738_relaxed__1_relaxed.cif,1.0017287,-0.3378028243386905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce8HC3Cl4_gen_1738_relaxed__1_relaxed.cif,-0.8716614,Ce8HC3Cl4_gen_1738_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ce4BiTe3_gen_2576_relaxed__1_relaxed.cif,0.00062280893,-7.04286773292966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4BiTe3_gen_2576_relaxed__1_relaxed.cif,-1.3258169,Ce4BiTe3_gen_2576_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Co3Sb2N_gen_5249_relaxed__1_relaxed.cif,0.000546664,-3.565089774314253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co3Sb2N_gen_5249_relaxed__1_relaxed.cif,0.2729039,Co3Sb2N_gen_5249_relaxed__1,2.3333333333333335,1.1055415967851332
CrystalLLM-with-sg,formula_CaNdN2_gen_1575_relaxed__1_relaxed.cif,0.99889994,-1.8467340819815683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNdN2_gen_1575_relaxed__1_relaxed.cif,-1.2816827,CaNdN2_gen_1575_relaxed__1,4.0,0.7071067811865476
CrystalLLM-with-sg,formula_Cd3Ga10Sn_gen_10335_relaxed__1_relaxed.cif,0.0006846562,-0.2274637814734076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3Ga10Sn_gen_10335_relaxed__1_relaxed.cif,-0.03769295,Cd3Ga10Sn_gen_10335_relaxed__1,5.0,2.065591117977289
CrystalLLM-with-sg,formula_CaCu2Si_gen_8499_relaxed__1_relaxed.cif,-0.0009278096,-4.654179463461043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCu2Si_gen_8499_relaxed__1_relaxed.cif,-0.45023593,CaCu2Si_gen_8499_relaxed__1,5.333333333333333,3.39934634239519
CrystalLLM-with-sg,formula_CaDyPdAu_gen_5011_relaxed__1_relaxed.cif,-0.0018439218,-2.306193770895153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaDyPdAu_gen_5011_relaxed__1_relaxed.cif,0.9399471,CaDyPdAu_gen_5011_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CePrDy_gen_3487_relaxed__1_relaxed.cif,-0.00087662414,-1.9200698006356205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePrDy_gen_3487_relaxed__1_relaxed.cif,0.13762102,CePrDy_gen_3487_relaxed__1,8.333333333333334,1.4907119849998596
CrystalLLM-with-sg,formula_CdHgPd3_gen_5587_relaxed__1_relaxed.cif,0.00016184524,-0.1865535390959355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdHgPd3_gen_5587_relaxed__1_relaxed.cif,-0.25456643,CdHgPd3_gen_5587_relaxed__1,8.25,2.1065374432940898
CrystalLLM-with-sg,formula_Ca2ZnIr_gen_6030_relaxed__1_relaxed.cif,-0.0013166666,-2.300471955874773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2ZnIr_gen_6030_relaxed__1_relaxed.cif,-0.40256947,Ca2ZnIr_gen_6030_relaxed__1,6.0,3.4641016151377544
CrystalLLM-with-sg,formula_Ca3Pd5Pb2_gen_1741_relaxed__1_relaxed.cif,-0.0014402047,-0.7837883655485312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Pd5Pb2_gen_1741_relaxed__1_relaxed.cif,-0.6647302,Ca3Pd5Pb2_gen_1741_relaxed__1,5.875,2.1469455046647083
CrystalLLM-with-sg,formula_CaCd_gen_8505_relaxed__1_relaxed.cif,-0.0029825866,-1.0699112051234353e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCd_gen_8505_relaxed__1_relaxed.cif,-0.37869686,CaCd_gen_8505_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaAgHg_gen_3448_relaxed__1_relaxed.cif,-0.0010651127,-6.056770375605442e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAgHg_gen_3448_relaxed__1_relaxed.cif,-0.38984013,CaAgHg_gen_3448_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_CeCdHg2_gen_8742_relaxed__1_relaxed.cif,-0.0012572333,-0.3802293916150076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCdHg2_gen_8742_relaxed__1_relaxed.cif,-0.26053357,CeCdHg2_gen_8742_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ca5Tl_gen_7219_relaxed__1_relaxed.cif,-0.002655428,-1.0669804354676501e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5Tl_gen_7219_relaxed__1_relaxed.cif,-0.20390558,Ca5Tl_gen_7219_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_CeIn6_gen_3257_relaxed__1_relaxed.cif,0.00012290478,-6.776033051716307e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeIn6_gen_3257_relaxed__1_relaxed.cif,-0.35989994,CeIn6_gen_3257_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CdAgPO4_gen_3288_relaxed__1_relaxed.cif,0.99991095,-0.504509597443038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAgPO4_gen_3288_relaxed__1_relaxed.cif,-1.2662545,CdAgPO4_gen_3288_relaxed__1,2.0,0.9258200997725514
CrystalLLM-with-sg,formula_Ce6Co4Ru_gen_11508_relaxed__1_relaxed.cif,-0.0006018728,-7.684879296868182e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce6Co4Ru_gen_11508_relaxed__1_relaxed.cif,-0.04387988,Ce6Co4Ru_gen_11508_relaxed__1,1.7142857142857142,0.8806305718527109
CrystalLLM-with-sg,formula_Cs(NaHg)2_gen_8849_relaxed__1_relaxed.cif,-0.0030797683,-1.311706814453346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(NaHg)2_gen_8849_relaxed__1_relaxed.cif,-0.19690163,Cs(NaHg)2_gen_8849_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce2TiSi4Rh3_gen_9737_relaxed__1_relaxed.cif,0.00046047568,-7.887256093841336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2TiSi4Rh3_gen_9737_relaxed__1_relaxed.cif,-0.9961821,Ce2TiSi4Rh3_gen_9737_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Ce6OsRu2_gen_4522_relaxed__1_relaxed.cif,-0.0011632852,-0.0333014945297961,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce6OsRu2_gen_4522_relaxed__1_relaxed.cif,-0.34021574,Ce6OsRu2_gen_4522_relaxed__1,1.2857142857142858,0.45175395145262565
CrystalLLM-with-sg,formula_CeHo2PbC_gen_11149_relaxed__1_relaxed.cif,-0.00027216226,-7.544830848236852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeHo2PbC_gen_11149_relaxed__1_relaxed.cif,0.10467592,CeHo2PbC_gen_11149_relaxed__1,7.714285714285714,1.0301575072754257
CrystalLLM-with-sg,formula_CeAg2Pb_gen_2685_relaxed__1_relaxed.cif,0.00013184547,-0.911837824333702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAg2Pb_gen_2685_relaxed__1_relaxed.cif,-0.07241979,CeAg2Pb_gen_2685_relaxed__1,5.142857142857143,0.3499271061118826
CrystalLLM-with-sg,formula_Ca3Rh_gen_1968_relaxed__1_relaxed.cif,-0.0019975156,-0.9754759151865182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Rh_gen_1968_relaxed__1_relaxed.cif,-0.35126403,Ca3Rh_gen_1968_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Cd2In2Ga_gen_5786_relaxed__1_relaxed.cif,-0.0005630106,-1.8322950896416248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2In2Ga_gen_5786_relaxed__1_relaxed.cif,0.01044786,Cd2In2Ga_gen_5786_relaxed__1,3.6,1.9595917942265426
CrystalLLM-with-sg,formula_Cd7In2Bi3_gen_1438_relaxed__1_relaxed.cif,-0.002913773,-0.0439850395656057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7In2Bi3_gen_1438_relaxed__1_relaxed.cif,-0.01915133,Cd7In2Bi3_gen_1438_relaxed__1,5.1,1.374772708486752
CrystalLLM-with-sg,formula_CaMnSi3_gen_9544_relaxed__1_relaxed.cif,-0.0005463734,-4.023498827015196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaMnSi3_gen_9544_relaxed__1_relaxed.cif,-0.48654225,CaMnSi3_gen_9544_relaxed__1,5.5,0.8660254037844386
CrystalLLM-with-sg,formula_CdPtAu2_gen_853_relaxed__1_relaxed.cif,0.00037914142,-1.110980183153251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdPtAu2_gen_853_relaxed__1_relaxed.cif,-0.06761942,CdPtAu2_gen_853_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_CeDy2Er2Tm_gen_11514_relaxed__1_relaxed.cif,-0.0006481819,-1.4200110791673006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDy2Er2Tm_gen_11514_relaxed__1_relaxed.cif,0.48184147,CeDy2Er2Tm_gen_11514_relaxed__1,5.777777777777778,4.236816881097249
CrystalLLM-with-sg,formula_Ce2PrScSb4_gen_7508_relaxed__1_relaxed.cif,-0.0003156513,-1.7826110297511537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2PrScSb4_gen_7508_relaxed__1_relaxed.cif,-1.0806473,Ce2PrScSb4_gen_7508_relaxed__1,4.222222222222222,1.6850834320114558
CrystalLLM-with-sg,formula_Ca5Tl2O8_gen_3506_relaxed__1_relaxed.cif,0.998065,-0.5390409394640608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5Tl2O8_gen_3506_relaxed__1_relaxed.cif,-1.9538623,Ca5Tl2O8_gen_3506_relaxed__1,3.3125,1.4882351124738322
CrystalLLM-with-sg,formula_CaAl3_gen_723_relaxed__1_relaxed.cif,-0.0009163171,-0.0395309975485233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAl3_gen_723_relaxed__1_relaxed.cif,-0.26829025,CaAl3_gen_723_relaxed__1,5.909090909090909,2.937362622073366
CrystalLLM-with-sg,formula_CeSnAu2_gen_1353_relaxed__1_relaxed.cif,0.00045961887,-0.2186880436799335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSnAu2_gen_1353_relaxed__1_relaxed.cif,-0.6089026,CeSnAu2_gen_1353_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca2La2Ir_gen_9786_relaxed__1_relaxed.cif,-0.0011592582,-1.9831329225681185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2La2Ir_gen_9786_relaxed__1_relaxed.cif,-0.21422619,Ca2La2Ir_gen_9786_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ca2PRh2_gen_1298_relaxed__1_relaxed.cif,-0.0005392581,-1.203281605330224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2PRh2_gen_1298_relaxed__1_relaxed.cif,-0.83552825,Ca2PRh2_gen_1298_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_CoNiMoIr_gen_10366_relaxed__1_relaxed.cif,-0.0017706677,-4.429512223562505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoNiMoIr_gen_10366_relaxed__1_relaxed.cif,0.8846909,CoNiMoIr_gen_10366_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_CdNiPb(CO3)2_gen_4438_relaxed__1_relaxed.cif,1.0032037,-0.2966442703277435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdNiPb(CO3)2_gen_4438_relaxed__1_relaxed.cif,-0.8506855,CdNiPb(CO3)2_gen_4438_relaxed__1,1.7272727272727273,0.9620913858416693
CrystalLLM-with-sg,formula_CeMnSO_gen_3845_relaxed__1_relaxed.cif,0.00065969676,-0.8313023608979411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeMnSO_gen_3845_relaxed__1_relaxed.cif,-2.382926,CeMnSO_gen_3845_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Cs(BiPb)2_gen_9940_relaxed__1_relaxed.cif,-0.0024000853,-0.5606799664137595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(BiPb)2_gen_9940_relaxed__1_relaxed.cif,-0.2531814,Cs(BiPb)2_gen_9940_relaxed__1,7.0,5.019960159204453
CrystalLLM-with-sg,formula_Cs2GaCl5_gen_7497_relaxed__1_relaxed.cif,0.99702954,-1.5355561184277868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2GaCl5_gen_7497_relaxed__1_relaxed.cif,-1.4480052,Cs2GaCl5_gen_7497_relaxed__1,6.4,1.9595917942265426
CrystalLLM-with-sg,formula_CoPtW2_gen_2285_relaxed__1_relaxed.cif,-0.00063677505,-3.0350516841649826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoPtW2_gen_2285_relaxed__1_relaxed.cif,0.96682894,CoPtW2_gen_2285_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Cs2HgP_gen_11118_relaxed__1_relaxed.cif,0.99900377,-0.3432579374603973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2HgP_gen_11118_relaxed__1_relaxed.cif,-0.34574655,Cs2HgP_gen_11118_relaxed__1,2.125,0.9270248108869579
CrystalLLM-with-sg,formula_CeGa_gen_5060_relaxed__1_relaxed.cif,-0.0005286075,-0.7179262620870558,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeGa_gen_5060_relaxed__1_relaxed.cif,-0.4908972,CeGa_gen_5060_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca3GaO4_gen_6255_relaxed__1_relaxed.cif,-0.00010981411,-14.427303748963388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3GaO4_gen_6255_relaxed__1_relaxed.cif,-2.1264412,Ca3GaO4_gen_6255_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_CdHg3_gen_938_relaxed__1_relaxed.cif,-0.0028315708,-0.2630968744524014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdHg3_gen_938_relaxed__1_relaxed.cif,-0.020465448,CdHg3_gen_938_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CeSmTlPb_gen_7457_relaxed__1_relaxed.cif,0.00035934895,-1.9862178317786547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmTlPb_gen_7457_relaxed__1_relaxed.cif,-0.11181939,CeSmTlPb_gen_7457_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeYTm2_gen_5860_relaxed__1_relaxed.cif,-0.00038754195,-1.9749255012279752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeYTm2_gen_5860_relaxed__1_relaxed.cif,0.45131215,CeYTm2_gen_5860_relaxed__1,5.6,1.3564659966250536
CrystalLLM-with-sg,formula_Cs2(KHg)5_gen_5291_relaxed__1_relaxed.cif,-0.0019639283,-0.0842651212355936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2(KHg)5_gen_5291_relaxed__1_relaxed.cif,-0.4144708,Cs2(KHg)5_gen_5291_relaxed__1,3.625,0.6959705453537527
CrystalLLM-with-sg,formula_CeInAgHg_gen_7306_relaxed__1_relaxed.cif,-5.3104013e-05,-1.61433202685637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeInAgHg_gen_7306_relaxed__1_relaxed.cif,-0.20512411,CeInAgHg_gen_7306_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce2Pr3SmAs6_gen_11055_relaxed__1_relaxed.cif,-0.00091079995,-2.822968723893852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Pr3SmAs6_gen_11055_relaxed__1_relaxed.cif,-0.97111773,Ce2Pr3SmAs6_gen_11055_relaxed__1,3.4285714285714284,1.9166296949998198
CrystalLLM-with-sg,formula_Cs2Ca2Cl7_gen_11173_relaxed__1_relaxed.cif,1.0008472,-0.469809420100342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Ca2Cl7_gen_11173_relaxed__1_relaxed.cif,-2.4563162,Cs2Ca2Cl7_gen_11173_relaxed__1,2.8181818181818183,1.7486712783337588
CrystalLLM-with-sg,formula_Ca2LaOs3Pb2_gen_5217_relaxed__1_relaxed.cif,-0.0012627319,-0.5259485989538525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2LaOs3Pb2_gen_5217_relaxed__1_relaxed.cif,-0.105492994,Ca2LaOs3Pb2_gen_5217_relaxed__1,4.4,3.1368774282716245
CrystalLLM-with-sg,formula_Cs2CaSmBr6_gen_4422_relaxed__1_relaxed.cif,-0.00058520585,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2CaSmBr6_gen_4422_relaxed__1_relaxed.cif,,Cs2CaSmBr6_gen_4422_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CoIrRh2_gen_10440_relaxed__1_relaxed.cif,-0.001968678,-7.869689370851205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoIrRh2_gen_10440_relaxed__1_relaxed.cif,-0.009632856,CoIrRh2_gen_10440_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca4Os2RuN9_gen_4099_relaxed__1_relaxed.cif,-0.0017885938,-3.276752336483295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4Os2RuN9_gen_4099_relaxed__1_relaxed.cif,-0.3709033,Ca4Os2RuN9_gen_4099_relaxed__1,2.5833333333333335,1.2555432644432805
CrystalLLM-with-sg,formula_CeGa2Sn_gen_8915_relaxed__1_relaxed.cif,0.0012519732,-1.0974930892895305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeGa2Sn_gen_8915_relaxed__1_relaxed.cif,-0.511731,CeGa2Sn_gen_8915_relaxed__1,7.0,2.1213203435596424
CrystalLLM-with-sg,formula_Cd3SnSeS3_gen_11175_relaxed__1_relaxed.cif,0.99991417,-0.5928895071615957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3SnSeS3_gen_11175_relaxed__1_relaxed.cif,-0.79501057,Cd3SnSeS3_gen_11175_relaxed__1,3.111111111111111,1.1967032904743342
CrystalLLM-with-sg,formula_Ce3GaPb2_gen_1107_relaxed__1_relaxed.cif,-0.00075637177,-0.5322555202010898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3GaPb2_gen_1107_relaxed__1_relaxed.cif,-0.4210716,Ce3GaPb2_gen_1107_relaxed__1,2.4,1.8547236990991405
CrystalLLM-with-sg,formula_CaCuNi2Cl7_gen_4899_relaxed__1_relaxed.cif,1.0036956,-0.0451907655383549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCuNi2Cl7_gen_4899_relaxed__1_relaxed.cif,-1.4904617,CaCuNi2Cl7_gen_4899_relaxed__1,2.9,1.5132745950421556
CrystalLLM-with-sg,formula_CaTb(YSb2)2_gen_4794_relaxed__1_relaxed.cif,-0.0003527254,-3.2605550114528896e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTb(YSb2)2_gen_4794_relaxed__1_relaxed.cif,-1.2002062,CaTb(YSb2)2_gen_4794_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cd7Pt2Au_gen_7393_relaxed__1_relaxed.cif,-0.00043606013,-0.0147842001029741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7Pt2Au_gen_7393_relaxed__1_relaxed.cif,-0.23745605,Cd7Pt2Au_gen_7393_relaxed__1,6.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Cd2Ga3Pb_gen_8746_relaxed__1_relaxed.cif,-0.0010183603,-0.4258622952151161,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Ga3Pb_gen_8746_relaxed__1_relaxed.cif,0.05060701,Cd2Ga3Pb_gen_8746_relaxed__1,4.333333333333333,2.1343747458109497
CrystalLLM-with-sg,formula_Cs(TlPd)2_gen_6193_relaxed__1_relaxed.cif,-0.0022539422,-1.6630831057851112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(TlPd)2_gen_6193_relaxed__1_relaxed.cif,0.35719302,Cs(TlPd)2_gen_6193_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CeNd2HoSe4_gen_643_relaxed__1_relaxed.cif,-0.0008543134,-2.460070542162401e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNd2HoSe4_gen_643_relaxed__1_relaxed.cif,-2.189695,CeNd2HoSe4_gen_643_relaxed__1,5.142857142857143,0.8329931278350429
CrystalLLM-with-sg,formula_CaTe_gen_4852_relaxed__1_relaxed.cif,0.99929416,-5.430136912563826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTe_gen_4852_relaxed__1_relaxed.cif,-0.7960341,CaTe_gen_4852_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_CaDyHg2_gen_2904_relaxed__1_relaxed.cif,-0.0016524866,-6.987440227186279e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaDyHg2_gen_2904_relaxed__1_relaxed.cif,-0.5259458,CaDyHg2_gen_2904_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ce4GaCSe2_gen_4545_relaxed__1_relaxed.cif,-0.00055179745,-4.040641689285972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4GaCSe2_gen_4545_relaxed__1_relaxed.cif,-1.1519225,Ce4GaCSe2_gen_4545_relaxed__1,5.555555555555555,2.408831487630978
CrystalLLM-with-sg,formula_Cd2HgPt_gen_11099_relaxed__1_relaxed.cif,-0.0005229339,-5.1449657333963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2HgPt_gen_11099_relaxed__1_relaxed.cif,-0.21798667,Cd2HgPt_gen_11099_relaxed__1,4.0,2.345207879911715
CrystalLLM-with-sg,formula_CdInHg_gen_9901_relaxed__1_relaxed.cif,-0.0018453449,-0.2518099582903942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdInHg_gen_9901_relaxed__1_relaxed.cif,-0.048912585,CdInHg_gen_9901_relaxed__1,7.0,2.160246899469287
CrystalLLM-with-sg,formula_CrInS3_gen_2204_relaxed__1_relaxed.cif,-0.00016810372,-1.6758675941518546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrInS3_gen_2204_relaxed__1_relaxed.cif,-0.81744504,CrInS3_gen_2204_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_CeSmOs_gen_4789_relaxed__1_relaxed.cif,-0.0007807538,-1.411553222426468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmOs_gen_4789_relaxed__1_relaxed.cif,-0.22145069,CeSmOs_gen_4789_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ce2AlRh2_gen_4222_relaxed__1_relaxed.cif,-0.0001655966,-4.079857177834004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2AlRh2_gen_4222_relaxed__1_relaxed.cif,-0.6128745,Ce2AlRh2_gen_4222_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce4PrTm3Te8_gen_3630_relaxed__1_relaxed.cif,0.00024437532,-8.725908965953846e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4PrTm3Te8_gen_3630_relaxed__1_relaxed.cif,-1.4826015,Ce4PrTm3Te8_gen_3630_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca5Rh3O2_gen_9914_relaxed__1_relaxed.cif,0.99649537,-0.0532946367458714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5Rh3O2_gen_9914_relaxed__1_relaxed.cif,-1.9882387,Ca5Rh3O2_gen_9914_relaxed__1,2.8333333333333335,1.2133516482134197
CrystalLLM-with-sg,formula_Co2SCl6_gen_1644_relaxed__1_relaxed.cif,1.0012045,-1.896192888176633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2SCl6_gen_1644_relaxed__1_relaxed.cif,-0.8393055,Co2SCl6_gen_1644_relaxed__1,1.5714285714285714,0.7284313590846836
CrystalLLM-with-sg,formula_CePt2Rh_gen_10809_relaxed__1_relaxed.cif,-0.00065353885,-8.85000342069154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePt2Rh_gen_10809_relaxed__1_relaxed.cif,-0.9091047,CePt2Rh_gen_10809_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaCe2Cr3(GaO6)2_gen_6729_relaxed__1_relaxed.cif,0.99707127,-0.6043753106296037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCe2Cr3(GaO6)2_gen_6729_relaxed__1_relaxed.cif,-2.4547572,CaCe2Cr3(GaO6)2_gen_6729_relaxed__1,1.894736842105263,1.333564153612624
CrystalLLM-with-sg,formula_Ce2IrI9_gen_2475_relaxed__1_relaxed.cif,0.99761033,-1.891257620093586,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2IrI9_gen_2475_relaxed__1_relaxed.cif,-1.1896265,Ce2IrI9_gen_2475_relaxed__1,2.1666666666666665,1.343709624716425
CrystalLLM-with-sg,formula_Ce2ErMgHg4_gen_5256_relaxed__1_relaxed.cif,-0.00081757084,-8.05888934723796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2ErMgHg4_gen_5256_relaxed__1_relaxed.cif,-0.4163305,Ce2ErMgHg4_gen_5256_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CaLa7(RhBr)4_gen_7978_relaxed__1_relaxed.cif,0.0012786463,-0.0673289818555811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLa7(RhBr)4_gen_7978_relaxed__1_relaxed.cif,-1.298276,CaLa7(RhBr)4_gen_7978_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Co2SnAs2_gen_7475_relaxed__1_relaxed.cif,0.0008701496,-1.8187996276602325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2SnAs2_gen_7475_relaxed__1_relaxed.cif,-0.15311308,Co2SnAs2_gen_7475_relaxed__1,4.4,1.4966629547095764
CrystalLLM-with-sg,formula_Ca2MoPbO6_gen_6825_relaxed__1_relaxed.cif,-0.00052296,-1.665575023814402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2MoPbO6_gen_6825_relaxed__1_relaxed.cif,-0.85748434,Ca2MoPbO6_gen_6825_relaxed__1,1.7142857142857142,1.3850513878332367
CrystalLLM-with-sg,formula_Cs2KPb2(IBr2)2_gen_4988_relaxed__1_relaxed.cif,0.99868083,-2.3848201878980726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2KPb2(IBr2)2_gen_4988_relaxed__1_relaxed.cif,-1.3104788,Cs2KPb2(IBr2)2_gen_4988_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_Ca2Ho(ReN3)2_gen_5181_relaxed__1_relaxed.cif,1.0028006,-3.172047892695936e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Ho(ReN3)2_gen_5181_relaxed__1_relaxed.cif,-0.59877074,Ca2Ho(ReN3)2_gen_5181_relaxed__1,2.3636363636363638,2.10076727423479
CrystalLLM-with-sg,formula_Ce3Pb_gen_7769_relaxed__1_relaxed.cif,-0.00088730827,-4.925918962194414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Pb_gen_7769_relaxed__1_relaxed.cif,-0.3203146,Ce3Pb_gen_7769_relaxed__1,4.0,4.242640687119285
CrystalLLM-with-sg,formula_CdIn9_gen_3405_relaxed__1_relaxed.cif,-0.0013456829,-0.486120271669031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdIn9_gen_3405_relaxed__1_relaxed.cif,-0.016776085,CdIn9_gen_3405_relaxed__1,9.0,2.5
CrystalLLM-with-sg,formula_Ca5Pr_gen_117_relaxed__1_relaxed.cif,-0.0022958629,-0.748126170434561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5Pr_gen_117_relaxed__1_relaxed.cif,0.019506589,Ca5Pr_gen_117_relaxed__1,10.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_CeSb4S13Cl2_gen_10640_relaxed__1_relaxed.cif,0.9978459,-0.1201253213251413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSb4S13Cl2_gen_10640_relaxed__1_relaxed.cif,-1.0858665,CeSb4S13Cl2_gen_10640_relaxed__1,1.6153846153846154,1.0769230769230769
CrystalLLM-with-sg,formula_CaY2Hg_gen_3733_relaxed__1_relaxed.cif,-0.00047335774,-1.4003399020121807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaY2Hg_gen_3733_relaxed__1_relaxed.cif,-0.4363337,CaY2Hg_gen_3733_relaxed__1,5.2,0.39999999999999997
CrystalLLM-with-sg,formula_Cs2K3CuO6_gen_2417_relaxed__1_relaxed.cif,0.0010484457,-2.032361104864917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2K3CuO6_gen_2417_relaxed__1_relaxed.cif,-1.2059944,Cs2K3CuO6_gen_2417_relaxed__1,1.7777777777777777,0.41573970964154905
CrystalLLM-with-sg,formula_CeEr3_gen_9252_relaxed__1_relaxed.cif,-0.0014772788,-6.928858212253443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeEr3_gen_9252_relaxed__1_relaxed.cif,0.008736372,CeEr3_gen_9252_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca4P_gen_9889_relaxed__1_relaxed.cif,0.002176851,-1.4249589682273668e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4P_gen_9889_relaxed__1_relaxed.cif,-0.55050755,Ca4P_gen_9889_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Co4HgS2_gen_785_relaxed__1_relaxed.cif,8.915737e-05,-2.279264981256127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co4HgS2_gen_785_relaxed__1_relaxed.cif,-0.29044712,Co4HgS2_gen_785_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Ce2Y3HoP6_gen_6180_relaxed__1_relaxed.cif,-0.0013205856,-1.8718330419764424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Y3HoP6_gen_6180_relaxed__1_relaxed.cif,-0.9152659,Ce2Y3HoP6_gen_6180_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_CaCe(TmBi2)2_gen_9427_relaxed__1_relaxed.cif,-0.0008776933,-5.46480023972734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCe(TmBi2)2_gen_9427_relaxed__1_relaxed.cif,-0.861271,CaCe(TmBi2)2_gen_9427_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaHo3Co_gen_6739_relaxed__1_relaxed.cif,-0.001992546,-2.515564678127508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaHo3Co_gen_6739_relaxed__1_relaxed.cif,0.025472596,CaHo3Co_gen_6739_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-with-sg,formula_CoTe8Pt3_gen_9984_relaxed__1_relaxed.cif,-0.0003729798,-0.1978225746470927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoTe8Pt3_gen_9984_relaxed__1_relaxed.cif,-0.27825236,CoTe8Pt3_gen_9984_relaxed__1,3.4545454545454546,1.3726971700492272
CrystalLLM-with-sg,formula_CeIBr3_gen_9035_relaxed__1_relaxed.cif,0.9973241,-2.338067235406241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeIBr3_gen_9035_relaxed__1_relaxed.cif,-1.8552213,CeIBr3_gen_9035_relaxed__1,2.8,1.9390719429665315
CrystalLLM-with-sg,formula_Cd2AgHg_gen_1605_relaxed__1_relaxed.cif,-0.0015718415,-0.4190289699919428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2AgHg_gen_1605_relaxed__1_relaxed.cif,-0.010964528,Cd2AgHg_gen_1605_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CePr2Tm_gen_11954_relaxed__1_relaxed.cif,-0.00072395056,-7.984115949410645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePr2Tm_gen_11954_relaxed__1_relaxed.cif,0.08807464,CePr2Tm_gen_11954_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca2MnNbCoN5_gen_8281_relaxed__1_relaxed.cif,-9.194389e-05,-3.304241348549968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2MnNbCoN5_gen_8281_relaxed__1_relaxed.cif,-2.133522,Ca2MnNbCoN5_gen_8281_relaxed__1,2.769230769230769,1.4225570776082253
CrystalLLM-with-sg,formula_Ce2SnPd_gen_3659_relaxed__1_relaxed.cif,9.500235e-05,-4.3776979758895006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2SnPd_gen_3659_relaxed__1_relaxed.cif,-0.67334163,Ce2SnPd_gen_3659_relaxed__1,5.0,2.345207879911715
CrystalLLM-with-sg,formula_Ca5La_gen_4187_relaxed__1_relaxed.cif,-0.0017497763,-7.440814865988223e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5La_gen_4187_relaxed__1_relaxed.cif,-0.048035756,Ca5La_gen_4187_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ce2PrNd_gen_775_relaxed__1_relaxed.cif,-0.0004425794,2.992398974939414e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2PrNd_gen_775_relaxed__1_relaxed.cif,0.12304127,Ce2PrNd_gen_775_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cd2Ag3Pt2_gen_1447_relaxed__1_relaxed.cif,-0.0014201067,-1.581447266993152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Ag3Pt2_gen_1447_relaxed__1_relaxed.cif,-0.014626607,Cd2Ag3Pt2_gen_1447_relaxed__1,4.8,1.6
CrystalLLM-with-sg,formula_Ca3TbMg2(ZnRh)7_gen_6905_relaxed__1_relaxed.cif,0.00027433783,-0.9597370795727408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3TbMg2(ZnRh)7_gen_6905_relaxed__1_relaxed.cif,-0.84601283,Ca3TbMg2(ZnRh)7_gen_6905_relaxed__1,4.0,2.185812841434
CrystalLLM-with-sg,formula_Cs(TlCd)2_gen_9953_relaxed__1_relaxed.cif,-0.0024370402,-0.5768318495257606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(TlCd)2_gen_9953_relaxed__1_relaxed.cif,-0.14148477,Cs(TlCd)2_gen_9953_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_CeAsIr_gen_2740_relaxed__1_relaxed.cif,-0.0010831058,-0.0754989935591177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAsIr_gen_2740_relaxed__1_relaxed.cif,-1.042706,CeAsIr_gen_2740_relaxed__1,5.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_CaPrNd2_gen_1424_relaxed__1_relaxed.cif,0.00020715222,-8.586664300271002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPrNd2_gen_1424_relaxed__1_relaxed.cif,0.903738,CaPrNd2_gen_1424_relaxed__1,2.6,3.2000000000000006
CrystalLLM-with-sg,formula_Ca3Ho(AlS4)2_gen_7561_relaxed__1_relaxed.cif,1.0014167,-0.3266350783862047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Ho(AlS4)2_gen_7561_relaxed__1_relaxed.cif,-1.846298,Ca3Ho(AlS4)2_gen_7561_relaxed__1,2.7222222222222223,1.445512425695299
CrystalLLM-with-sg,formula_Cd3Ga8Cu_gen_3019_relaxed__1_relaxed.cif,-0.002291236,-0.0323525613666977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3Ga8Cu_gen_3019_relaxed__1_relaxed.cif,-0.028113574,Cd3Ga8Cu_gen_3019_relaxed__1,4.0,1.6832508230603465
CrystalLLM-with-sg,formula_CdIn4Pb_gen_3713_relaxed__1_relaxed.cif,0.0006746352,-0.5652769197098209,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdIn4Pb_gen_3713_relaxed__1_relaxed.cif,-0.028420612,CdIn4Pb_gen_3713_relaxed__1,9.0,1.4142135623730951
CrystalLLM-with-sg,formula_CaInRh_gen_1701_relaxed__1_relaxed.cif,-0.0008611642,-5.3130038330751535e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaInRh_gen_1701_relaxed__1_relaxed.cif,-0.5594479,CaInRh_gen_1701_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Ca6Ta2HN6_gen_3094_relaxed__1_relaxed.cif,0.9992819,-0.1764772952338229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca6Ta2HN6_gen_3094_relaxed__1_relaxed.cif,-0.7126976,Ca6Ta2HN6_gen_3094_relaxed__1,2.1333333333333333,1.4079141387961915
CrystalLLM-with-sg,formula_Ce(ZrSb)2_gen_269_relaxed__1_relaxed.cif,0.00032626837,-0.4476935154427359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce(ZrSb)2_gen_269_relaxed__1_relaxed.cif,-0.8583087,Ce(ZrSb)2_gen_269_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Ca2Pr3HoSe6_gen_3728_relaxed__1_relaxed.cif,0.0034494735,-1.309218686030224e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Pr3HoSe6_gen_3728_relaxed__1_relaxed.cif,-1.9810665,Ca2Pr3HoSe6_gen_3728_relaxed__1,6.8,2.925747767665559
CrystalLLM-with-sg,formula_Cd(InPb4)2_gen_8679_relaxed__1_relaxed.cif,-0.0012904406,-0.662587021540802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd(InPb4)2_gen_8679_relaxed__1_relaxed.cif,-0.018505305,Cd(InPb4)2_gen_8679_relaxed__1,7.230769230769231,1.6245163139956056
CrystalLLM-with-sg,formula_CeInHgPb_gen_701_relaxed__1_relaxed.cif,0.0001558587,-1.2327582624872848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeInHgPb_gen_701_relaxed__1_relaxed.cif,-0.17753543,CeInHgPb_gen_701_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Ce5SmP6_gen_6733_relaxed__1_relaxed.cif,0.0002731681,-3.66755165471305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5SmP6_gen_6733_relaxed__1_relaxed.cif,-0.95875716,Ce5SmP6_gen_6733_relaxed__1,2.857142857142857,1.2453996981544784
CrystalLLM-with-sg,formula_CoPtRh2_gen_3948_relaxed__1_relaxed.cif,-0.0025395826,-3.4479029505150584e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoPtRh2_gen_3948_relaxed__1_relaxed.cif,-0.010678172,CoPtRh2_gen_3948_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Co2N_gen_8301_relaxed__1_relaxed.cif,-0.0009024888,-0.1020090892818547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2N_gen_8301_relaxed__1_relaxed.cif,0.10252339,Co2N_gen_8301_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_CaPrHoAg_gen_10254_relaxed__1_relaxed.cif,0.00011044741,-9.506194236356173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPrHoAg_gen_10254_relaxed__1_relaxed.cif,-0.18261501,CaPrHoAg_gen_10254_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_Ce4Pr2NbN8_gen_2772_relaxed__1_relaxed.cif,-0.0011043511,6.147579171791533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4Pr2NbN8_gen_2772_relaxed__1_relaxed.cif,-1.2237597,Ce4Pr2NbN8_gen_2772_relaxed__1,3.6,0.9165151389911681
CrystalLLM-with-sg,formula_Co2Sn2TeS3_gen_10849_relaxed__1_relaxed.cif,0.0020936094,-0.7371962329770052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2Sn2TeS3_gen_10849_relaxed__1_relaxed.cif,-0.70468736,Co2Sn2TeS3_gen_10849_relaxed__1,2.5555555555555554,0.8314794192830981
CrystalLLM-with-sg,formula_Cd3Ag5_gen_9458_relaxed__1_relaxed.cif,-0.0012904778,-1.1048854918462632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3Ag5_gen_9458_relaxed__1_relaxed.cif,0.0006622225,Cd3Ag5_gen_9458_relaxed__1,6.0,1.7888543819998317
CrystalLLM-with-sg,formula_CdCu3_gen_2728_relaxed__1_relaxed.cif,-0.0020480566,-1.1414394401313853e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdCu3_gen_2728_relaxed__1_relaxed.cif,0.03726411,CdCu3_gen_2728_relaxed__1,10.5,1.5
CrystalLLM-with-sg,formula_Co2Cu2N_gen_4257_relaxed__1_relaxed.cif,0.0011965409,-8.654127358579006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2Cu2N_gen_4257_relaxed__1_relaxed.cif,0.8451711,Co2Cu2N_gen_4257_relaxed__1,4.0,1.7888543819998317
CrystalLLM-with-sg,formula_Ce2TlP_gen_1883_relaxed__1_relaxed.cif,0.00037963316,-0.7417192074059054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2TlP_gen_1883_relaxed__1_relaxed.cif,0.09124015,Ce2TlP_gen_1883_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaNd3Rh_gen_1485_relaxed__1_relaxed.cif,-0.00030639023,-0.5409285077595342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNd3Rh_gen_1485_relaxed__1_relaxed.cif,-0.5472739,CaNd3Rh_gen_1485_relaxed__1,4.5,0.6708203932499369
CrystalLLM-with-sg,formula_CeErSc2O8_gen_8011_relaxed__1_relaxed.cif,0.9996011,-0.16008910712885,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeErSc2O8_gen_8011_relaxed__1_relaxed.cif,-3.4482307,CeErSc2O8_gen_8011_relaxed__1,3.5833333333333335,1.7057907908715602
CrystalLLM-with-sg,formula_Ce5Dy3Fe4_gen_4647_relaxed__1_relaxed.cif,-0.0016447529,-0.0395353341951687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5Dy3Fe4_gen_4647_relaxed__1_relaxed.cif,-0.15984428,Ce5Dy3Fe4_gen_4647_relaxed__1,2.0833333333333335,1.6562172428626492
CrystalLLM-with-sg,formula_Ce2RuPb_gen_6865_relaxed__1_relaxed.cif,0.00012322515,-1.00523113070082e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2RuPb_gen_6865_relaxed__1_relaxed.cif,-0.39415097,Ce2RuPb_gen_6865_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Ce2Si4PtAu3_gen_1378_relaxed__1_relaxed.cif,0.0003650561,-0.0481582169431408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Si4PtAu3_gen_1378_relaxed__1_relaxed.cif,-0.7304052,Ce2Si4PtAu3_gen_1378_relaxed__1,6.222222222222222,4.2105100714436485
CrystalLLM-with-sg,formula_CaY2Ag_gen_10586_relaxed__1_relaxed.cif,-0.0005835444,-2.01025158177368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaY2Ag_gen_10586_relaxed__1_relaxed.cif,-0.24118483,CaY2Ag_gen_10586_relaxed__1,5.714285714285714,2.7105237087157534
CrystalLLM-with-sg,formula_Ce13Co2_gen_5738_relaxed__1_relaxed.cif,-0.0023050979,-0.6490194940558648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce13Co2_gen_5738_relaxed__1_relaxed.cif,-0.20873022,Ce13Co2_gen_5738_relaxed__1,1.7777777777777777,0.8534606386520676
CrystalLLM-with-sg,formula_CdInHg2_gen_9456_relaxed__1_relaxed.cif,-0.0013596304,-0.36513552875685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdInHg2_gen_9456_relaxed__1_relaxed.cif,-0.025316402,CdInHg2_gen_9456_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ca2HgP_gen_9995_relaxed__1_relaxed.cif,0.00020328909,-5.092223155847784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2HgP_gen_9995_relaxed__1_relaxed.cif,-0.6710309,Ca2HgP_gen_9995_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Cd2WAuO6_gen_6447_relaxed__1_relaxed.cif,-0.0010445379,-11.703921759529326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2WAuO6_gen_6447_relaxed__1_relaxed.cif,-1.0917518,Cd2WAuO6_gen_6447_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_CaErAu2_gen_6039_relaxed__1_relaxed.cif,-0.000583712,-7.100558245151189e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaErAu2_gen_6039_relaxed__1_relaxed.cif,-0.87622595,CaErAu2_gen_6039_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Cd7Hg4_gen_1297_relaxed__1_relaxed.cif,-0.0014890395,-0.0930945898318923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7Hg4_gen_1297_relaxed__1_relaxed.cif,-0.038495213,Cd7Hg4_gen_1297_relaxed__1,7.454545454545454,1.5587661999529314
CrystalLLM-with-sg,formula_CaPr2Al_gen_7628_relaxed__1_relaxed.cif,-0.0013188794,-3.4735647084262244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPr2Al_gen_7628_relaxed__1_relaxed.cif,-0.036339015,CaPr2Al_gen_7628_relaxed__1,5.5,2.8722813232690143
CrystalLLM-with-sg,formula_Cd12InHg7_gen_4681_relaxed__1_relaxed.cif,-0.0019570887,-0.0137790424629249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd12InHg7_gen_4681_relaxed__1_relaxed.cif,-0.032940462,Cd12InHg7_gen_4681_relaxed__1,7.842105263157895,1.598129100072524
CrystalLLM-with-sg,formula_CdAgPt2_gen_10293_relaxed__1_relaxed.cif,-0.00064646825,-1.5672063442406257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAgPt2_gen_10293_relaxed__1_relaxed.cif,-0.07582191,CdAgPt2_gen_10293_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_CaScAgPd_gen_2247_relaxed__1_relaxed.cif,-0.00072285533,-0.3499191054321655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaScAgPd_gen_2247_relaxed__1_relaxed.cif,-0.56762195,CaScAgPd_gen_2247_relaxed__1,8.75,2.8613807855648994
CrystalLLM-with-sg,formula_Ce2FeRu2_gen_443_relaxed__1_relaxed.cif,-0.0013504401,-1.811467723461038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2FeRu2_gen_443_relaxed__1_relaxed.cif,-0.2230357,Ce2FeRu2_gen_443_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_CeSm3Te4_gen_5478_relaxed__1_relaxed.cif,-0.00024606287,-0.7698867589239294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSm3Te4_gen_5478_relaxed__1_relaxed.cif,-1.0731703,CeSm3Te4_gen_5478_relaxed__1,5.5,2.598076211353316
CrystalLLM-with-sg,formula_CoCu_gen_10578_relaxed__1_relaxed.cif,-0.001010906,-7.714490856526875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoCu_gen_10578_relaxed__1_relaxed.cif,0.05614966,CoCu_gen_10578_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaTl(CO3)2_gen_2944_relaxed__1_relaxed.cif,1.0010328,-7.431227311010871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTl(CO3)2_gen_2944_relaxed__1_relaxed.cif,-2.1232107,CaTl(CO3)2_gen_2944_relaxed__1,2.4,1.9595917942265422
CrystalLLM-with-sg,formula_CeTl5Hg2_gen_9170_relaxed__1_relaxed.cif,-0.0015262291,-8.722431264201232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTl5Hg2_gen_9170_relaxed__1_relaxed.cif,-0.23389284,CeTl5Hg2_gen_9170_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce2CdRuAu_gen_2795_relaxed__1_relaxed.cif,0.0007065162,-0.4433111113045154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2CdRuAu_gen_2795_relaxed__1_relaxed.cif,-0.46245012,Ce2CdRuAu_gen_2795_relaxed__1,5.8,2.315167380558045
CrystalLLM-with-sg,formula_Cs2K7Rb2Hg_gen_8555_relaxed__1_relaxed.cif,-0.0017947145,-4.685703899439932e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2K7Rb2Hg_gen_8555_relaxed__1_relaxed.cif,-0.2584807,Cs2K7Rb2Hg_gen_8555_relaxed__1,2.6153846153846154,1.4955555457864294
CrystalLLM-with-sg,formula_Cd3In_gen_310_relaxed__1_relaxed.cif,-0.0030129254,-0.1846451006592689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3In_gen_310_relaxed__1_relaxed.cif,-0.01140219,Cd3In_gen_310_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_Cl2_gen_7756_relaxed__1_relaxed.cif,1.0001297,-0.2112778941668029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cl2_gen_7756_relaxed__1_relaxed.cif,-0.53157085,Cl2_gen_7756_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_CeLu2Cd_gen_8664_relaxed__1_relaxed.cif,-0.00042897463,-2.9270438129675256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeLu2Cd_gen_8664_relaxed__1_relaxed.cif,-0.015122309,CeLu2Cd_gen_8664_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Ce2RhN2_gen_1478_relaxed__1_relaxed.cif,-0.0012151487,-3.04428004684247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2RhN2_gen_1478_relaxed__1_relaxed.cif,-0.7544389,Ce2RhN2_gen_1478_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ce3InSn4_gen_1044_relaxed__1_relaxed.cif,0.00081148,-0.0430563818398545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3InSn4_gen_1044_relaxed__1_relaxed.cif,-0.53678036,Ce3InSn4_gen_1044_relaxed__1,6.230769230769231,2.6646935501059654
CrystalLLM-with-sg,formula_Cd5Te7_gen_9184_relaxed__1_relaxed.cif,1.0097874,-0.2941809386814559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd5Te7_gen_9184_relaxed__1_relaxed.cif,-0.4449573,Cd5Te7_gen_9184_relaxed__1,3.1666666666666665,0.6871842709362768
CrystalLLM-with-sg,formula_Ce2P2Pd_gen_8698_relaxed__1_relaxed.cif,-0.0007072836,4.306972572970778e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2P2Pd_gen_8698_relaxed__1_relaxed.cif,-1.261645,Ce2P2Pd_gen_8698_relaxed__1,5.2,1.469693845669907
CrystalLLM-with-sg,formula_Ca4IBrN2_gen_8601_relaxed__1_relaxed.cif,0.9976646,-2.5230493205719693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4IBrN2_gen_8601_relaxed__1_relaxed.cif,-1.3931167,Ca4IBrN2_gen_8601_relaxed__1,2.875,1.4523687548277813
CrystalLLM-with-sg,formula_CdSn2Rh3_gen_7667_relaxed__1_relaxed.cif,0.0008863881,-0.0602052637921523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdSn2Rh3_gen_7667_relaxed__1_relaxed.cif,-0.39148647,CdSn2Rh3_gen_7667_relaxed__1,5.833333333333333,0.6871842709362768
CrystalLLM-with-sg,formula_Ce4Ga13_gen_8222_relaxed__1_relaxed.cif,-0.000618387,-9.00865924320844e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4Ga13_gen_8222_relaxed__1_relaxed.cif,-0.55678236,Ce4Ga13_gen_8222_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cd2Ag2IrO6_gen_9402_relaxed__1_relaxed.cif,0.0002610311,-5.879377825167792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Ag2IrO6_gen_9402_relaxed__1_relaxed.cif,-0.70563304,Cd2Ag2IrO6_gen_9402_relaxed__1,3.0,1.8257418583505538
CrystalLLM-with-sg,formula_Ca3Ni2Sn3_gen_5539_relaxed__1_relaxed.cif,0.00019554049,-9.51152203399596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3Ni2Sn3_gen_5539_relaxed__1_relaxed.cif,-0.55639327,Ca3Ni2Sn3_gen_5539_relaxed__1,5.25,3.6996621467371855
CrystalLLM-with-sg,formula_Ce3Dy3ScTe8_gen_10470_relaxed__1_relaxed.cif,0.99412143,-1.054078418549347e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Dy3ScTe8_gen_10470_relaxed__1_relaxed.cif,-0.7657254,Ce3Dy3ScTe8_gen_10470_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeSi2NiGe_gen_3087_relaxed__1_relaxed.cif,-0.0004501231,-0.1881339062379425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSi2NiGe_gen_3087_relaxed__1_relaxed.cif,-0.6469654,CeSi2NiGe_gen_3087_relaxed__1,5.4,5.953150426454887
CrystalLLM-with-sg,formula_Cs2BaGe2HO6_gen_5878_relaxed__1_relaxed.cif,-0.00068438426,-3.935012751177898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2BaGe2HO6_gen_5878_relaxed__1_relaxed.cif,0.550107,Cs2BaGe2HO6_gen_5878_relaxed__1,5.833333333333333,5.225471802196961
CrystalLLM-with-sg,formula_Ca4Al2CN7_gen_2133_relaxed__1_relaxed.cif,1.0006953,-0.2081416483047644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4Al2CN7_gen_2133_relaxed__1_relaxed.cif,-0.9324957,Ca4Al2CN7_gen_2133_relaxed__1,1.6666666666666667,0.7453559924999299
CrystalLLM-with-sg,formula_Ce4Dy3Te8_gen_10328_relaxed__1_relaxed.cif,-0.0012475066,-0.2710397627520448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4Dy3Te8_gen_10328_relaxed__1_relaxed.cif,-1.3392227,Ce4Dy3Te8_gen_10328_relaxed__1,4.222222222222222,0.9162456945817024
CrystalLLM-with-sg,formula_Cd2GaAg_gen_8743_relaxed__1_relaxed.cif,-0.0015432872,-0.8594344244742901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2GaAg_gen_8743_relaxed__1_relaxed.cif,-0.005156398,Cd2GaAg_gen_8743_relaxed__1,10.8,1.4696938456699067
CrystalLLM-with-sg,formula_Ce2Co5Ge2C_gen_177_relaxed__1_relaxed.cif,5.9761107e-05,-5.90279459613796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Co5Ge2C_gen_177_relaxed__1_relaxed.cif,0.22918367,Ce2Co5Ge2C_gen_177_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-with-sg,formula_CeCuPd2_gen_6513_relaxed__1_relaxed.cif,-0.00086526945,-0.6434164779797877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCuPd2_gen_6513_relaxed__1_relaxed.cif,-0.6175475,CeCuPd2_gen_6513_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaYCdRh_gen_4771_relaxed__1_relaxed.cif,-0.0007615499,-0.0508997488590722,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaYCdRh_gen_4771_relaxed__1_relaxed.cif,-0.53281367,CaYCdRh_gen_4771_relaxed__1,8.5,3.2015621187164243
CrystalLLM-with-sg,formula_Cd2Ga_gen_1836_relaxed__1_relaxed.cif,-0.0011716112,-0.0583612902768761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Ga_gen_1836_relaxed__1_relaxed.cif,0.0020564795,Cd2Ga_gen_1836_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_Cd2Hg_gen_2261_relaxed__1_relaxed.cif,-0.0011393875,-0.368278264816145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Hg_gen_2261_relaxed__1_relaxed.cif,-0.037467003,Cd2Hg_gen_2261_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CoCuRh2_gen_10660_relaxed__1_relaxed.cif,-0.0010031909,-0.026650505235145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoCuRh2_gen_10660_relaxed__1_relaxed.cif,0.022354126,CoCuRh2_gen_10660_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce2Dy(YTe2)4_gen_5336_relaxed__1_relaxed.cif,-0.0006907657,-7.865253190322485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Dy(YTe2)4_gen_5336_relaxed__1_relaxed.cif,-1.5430179,Ce2Dy(YTe2)4_gen_5336_relaxed__1,5.0,0.5
CrystalLLM-with-sg,formula_Co4Rh3_gen_5660_relaxed__1_relaxed.cif,-0.0020930022,-4.59120499808556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co4Rh3_gen_5660_relaxed__1_relaxed.cif,0.065363884,Co4Rh3_gen_5660_relaxed__1,9.2,0.4
CrystalLLM-with-sg,formula_CrRuRh2_gen_9718_relaxed__1_relaxed.cif,-0.0010563731,-0.0749628643820113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrRuRh2_gen_9718_relaxed__1_relaxed.cif,-0.1071568,CrRuRh2_gen_9718_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaSiPt2_gen_10361_relaxed__1_relaxed.cif,-0.00022600219,-2.0731007815044107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSiPt2_gen_10361_relaxed__1_relaxed.cif,-0.8233236,CaSiPt2_gen_10361_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Cd2InSnAu4_gen_1183_relaxed__1_relaxed.cif,0.0012943558,-0.5827429919899354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2InSnAu4_gen_1183_relaxed__1_relaxed.cif,-0.15412621,Cd2InSnAu4_gen_1183_relaxed__1,5.2,1.9390719429665317
CrystalLLM-with-sg,formula_CeAlCu2Si_gen_5251_relaxed__1_relaxed.cif,0.0002629459,-2.82534014222884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAlCu2Si_gen_5251_relaxed__1_relaxed.cif,-0.444391,CeAlCu2Si_gen_5251_relaxed__1,4.5,2.0615528128088303
CrystalLLM-with-sg,formula_CeZnGeF_gen_9208_relaxed__1_relaxed.cif,0.0009909943,-1.1298345293261497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeZnGeF_gen_9208_relaxed__1_relaxed.cif,-1.8104815,CeZnGeF_gen_9208_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Ca9Ag4N_gen_9471_relaxed__1_relaxed.cif,-0.00058819354,-1.720696652571247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca9Ag4N_gen_9471_relaxed__1_relaxed.cif,-0.71343255,Ca9Ag4N_gen_9471_relaxed__1,3.0714285714285716,1.4374722712498649
CrystalLLM-with-sg,formula_CaZn5Cd2F5_gen_3078_relaxed__1_relaxed.cif,1.0002288,-0.0974483292191767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaZn5Cd2F5_gen_3078_relaxed__1_relaxed.cif,-2.555597,CaZn5Cd2F5_gen_3078_relaxed__1,2.357142857142857,1.3942300925673667
CrystalLLM-with-sg,formula_Ce2MnTl4GeS10_gen_2305_relaxed__1_relaxed.cif,0.0032722428,-2.733730168758194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2MnTl4GeS10_gen_2305_relaxed__1_relaxed.cif,-0.774505,Ce2MnTl4GeS10_gen_2305_relaxed__1,1.6363636363636365,0.8813963377120597
CrystalLLM-with-sg,formula_CaNdRh_gen_1942_relaxed__1_relaxed.cif,-0.0008701235,-3.068983708151871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNdRh_gen_1942_relaxed__1_relaxed.cif,-0.3823371,CaNdRh_gen_1942_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Ca2IN_gen_2592_relaxed__1_relaxed.cif,0.0012020543,-8.759998738772506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2IN_gen_2592_relaxed__1_relaxed.cif,2.076527,Ca2IN_gen_2592_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce7MnI12_gen_9751_relaxed__1_relaxed.cif,-0.00071216375,-0.0175491823947552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce7MnI12_gen_9751_relaxed__1_relaxed.cif,-1.2400032,Ce7MnI12_gen_9751_relaxed__1,2.588235294117647,1.6823940760088343
CrystalLLM-with-sg,formula_CaLaBr4_gen_8152_relaxed__1_relaxed.cif,0.99954915,-1.7362193101400016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLaBr4_gen_8152_relaxed__1_relaxed.cif,-1.986286,CaLaBr4_gen_8152_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_CePrSe2_gen_11570_relaxed__1_relaxed.cif,-0.00045827776,-7.655717552430107e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePrSe2_gen_11570_relaxed__1_relaxed.cif,-2.0831554,CePrSe2_gen_11570_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs2Cd5In3_gen_9674_relaxed__1_relaxed.cif,-0.0028421953,-0.0120824189172452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Cd5In3_gen_9674_relaxed__1_relaxed.cif,-0.12419909,Cs2Cd5In3_gen_9674_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_CeFeSiH_gen_5574_relaxed__1_relaxed.cif,-0.0010785013,-14.52755794539342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeFeSiH_gen_5574_relaxed__1_relaxed.cif,-0.61409795,CeFeSiH_gen_5574_relaxed__1,1.75,1.299038105676658
CrystalLLM-with-sg,formula_Ce2Sn3Sb2O11_gen_11562_relaxed__1_relaxed.cif,0.9993584,-0.4607053333856746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Sn3Sb2O11_gen_11562_relaxed__1_relaxed.cif,-2.114516,Ce2Sn3Sb2O11_gen_11562_relaxed__1,2.3157894736842106,0.9206766149755738
CrystalLLM-with-sg,formula_Ce2CCl_gen_5190_relaxed__1_relaxed.cif,-0.0005124174,-9.718819284572517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2CCl_gen_5190_relaxed__1_relaxed.cif,-1.3660729,Ce2CCl_gen_5190_relaxed__1,4.666666666666667,1.4907119849998598
CrystalLLM-with-sg,formula_Ca2Tb3CeAs6_gen_2258_relaxed__1_relaxed.cif,-0.00045941398,-2.3110235964996724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Tb3CeAs6_gen_2258_relaxed__1_relaxed.cif,-0.59465253,Ca2Tb3CeAs6_gen_2258_relaxed__1,2.5714285714285716,1.1780301787479033
CrystalLLM-with-sg,formula_CdRh5_gen_10507_relaxed__1_relaxed.cif,-0.000519678,-0.0990564577780987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdRh5_gen_10507_relaxed__1_relaxed.cif,0.0055217594,CdRh5_gen_10507_relaxed__1,9.5,0.8660254037844386
CrystalLLM-with-sg,formula_CoHgS2_gen_3004_relaxed__1_relaxed.cif,-0.0010606796,-1.658650651735799e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoHgS2_gen_3004_relaxed__1_relaxed.cif,-0.39446735,CoHgS2_gen_3004_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_CaAg10Sn9_gen_10096_relaxed__1_relaxed.cif,0.00054876506,-0.0353671451500762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAg10Sn9_gen_10096_relaxed__1_relaxed.cif,-0.07026103,CaAg10Sn9_gen_10096_relaxed__1,5.352941176470588,2.2213185398234363
CrystalLLM-with-sg,formula_CeEuAgPb_gen_8133_relaxed__1_relaxed.cif,-0.0012927093,-0.2824665278838469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeEuAgPb_gen_8133_relaxed__1_relaxed.cif,-0.44362378,CeEuAgPb_gen_8133_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaLaPdAu_gen_6045_relaxed__1_relaxed.cif,-0.0016304478,-6.600241676908173e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLaPdAu_gen_6045_relaxed__1_relaxed.cif,-0.7131903,CaLaPdAu_gen_6045_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeDySc_gen_487_relaxed__1_relaxed.cif,-0.001471173,-0.5948629744234415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDySc_gen_487_relaxed__1_relaxed.cif,0.07479286,CeDySc_gen_487_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CeAl2ZnAg_gen_7382_relaxed__1_relaxed.cif,0.00036186725,-0.60468333528654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAl2ZnAg_gen_7382_relaxed__1_relaxed.cif,-0.30299246,CeAl2ZnAg_gen_7382_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ce4H2Au3_gen_4315_relaxed__1_relaxed.cif,0.00055727735,-0.2995693143631301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4H2Au3_gen_4315_relaxed__1_relaxed.cif,-0.60885656,Ce4H2Au3_gen_4315_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ce4Ga2Ru3_gen_10681_relaxed__1_relaxed.cif,-0.0011322722,-1.525597663111797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4Ga2Ru3_gen_10681_relaxed__1_relaxed.cif,-0.47426608,Ce4Ga2Ru3_gen_10681_relaxed__1,4.0,2.70801280154532
CrystalLLM-with-sg,formula_CeDy2In_gen_4813_relaxed__1_relaxed.cif,-0.00054347515,-2.4751844738554727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDy2In_gen_4813_relaxed__1_relaxed.cif,0.40772733,CeDy2In_gen_4813_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeTm3(ScS3)2_gen_11067_relaxed__1_relaxed.cif,0.00012642145,-5.586852582188974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTm3(ScS3)2_gen_11067_relaxed__1_relaxed.cif,-1.887121,CeTm3(ScS3)2_gen_11067_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_CeGaSi2_gen_10693_relaxed__1_relaxed.cif,0.00032046437,-0.6904147294093124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeGaSi2_gen_10693_relaxed__1_relaxed.cif,-0.4985459,CeGaSi2_gen_10693_relaxed__1,6.0,3.4641016151377544
CrystalLLM-with-sg,formula_Cd2Ag2Sn_gen_2404_relaxed__1_relaxed.cif,-0.0011925064,2.1209441672533205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Ag2Sn_gen_2404_relaxed__1_relaxed.cif,-0.012245938,Cd2Ag2Sn_gen_2404_relaxed__1,8.0,1.0954451150103321
CrystalLLM-with-sg,formula_Co2Si_gen_5588_relaxed__1_relaxed.cif,0.00084996223,-1.9379510500142183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2Si_gen_5588_relaxed__1_relaxed.cif,-0.40324336,Co2Si_gen_5588_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Ca4SbPBr2_gen_5242_relaxed__1_relaxed.cif,0.99956524,-1.121213602138133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4SbPBr2_gen_5242_relaxed__1_relaxed.cif,-1.4724241,Ca4SbPBr2_gen_5242_relaxed__1,3.5,1.224744871391589
CrystalLLM-with-sg,formula_Ca2Mg5Cd3_gen_2264_relaxed__1_relaxed.cif,0.00044099614,-0.4280704291485951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Mg5Cd3_gen_2264_relaxed__1_relaxed.cif,-0.18646091,Ca2Mg5Cd3_gen_2264_relaxed__1,6.0625,1.71277370075559
CrystalLLM-with-sg,formula_Ce3Tl2In_gen_11879_relaxed__1_relaxed.cif,-0.0004604794,-0.5146036951636198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Tl2In_gen_11879_relaxed__1_relaxed.cif,-0.25644833,Ce3Tl2In_gen_11879_relaxed__1,7.0,4.242640687119285
CrystalLLM-with-sg,formula_Cd3Ni_gen_1488_relaxed__1_relaxed.cif,-0.0023388714,-1.045807464887097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3Ni_gen_1488_relaxed__1_relaxed.cif,0.0015969723,Cd3Ni_gen_1488_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Cd7Ag5_gen_4494_relaxed__1_relaxed.cif,-0.0013449341,-1.1796938493189957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7Ag5_gen_4494_relaxed__1_relaxed.cif,-0.0036659986,Cd7Ag5_gen_4494_relaxed__1,7.083333333333333,1.3202482931462383
CrystalLLM-with-sg,formula_CeDy4Er3Te8_gen_9413_relaxed__1_relaxed.cif,-0.0006098747,-1.0392994521569197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDy4Er3Te8_gen_9413_relaxed__1_relaxed.cif,-1.5026,CeDy4Er3Te8_gen_9413_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CdPt2_gen_11123_relaxed__1_relaxed.cif,-0.0011380091,-0.3703198562508663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdPt2_gen_11123_relaxed__1_relaxed.cif,-0.29751557,CdPt2_gen_11123_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_CeAl5Fe_gen_2523_relaxed__1_relaxed.cif,-0.00034244359,-7.514953094115298e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAl5Fe_gen_2523_relaxed__1_relaxed.cif,-0.4065476,CeAl5Fe_gen_2523_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-with-sg,formula_CaZnPdO4_gen_4033_relaxed__1_relaxed.cif,-0.0017823838,-7.680853673784663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaZnPdO4_gen_4033_relaxed__1_relaxed.cif,-1.527207,CaZnPdO4_gen_4033_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_Ce5P4_gen_3404_relaxed__1_relaxed.cif,-0.00021320581,-1.1239807206822197e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5P4_gen_3404_relaxed__1_relaxed.cif,-1.2599123,Ce5P4_gen_3404_relaxed__1,7.6,2.576819745345025
CrystalLLM-with-sg,formula_CaAl4_gen_8503_relaxed__1_relaxed.cif,-0.001002606,-2.995349805098783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAl4_gen_8503_relaxed__1_relaxed.cif,-0.29388577,CaAl4_gen_8503_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-with-sg,formula_Ca2PIr2_gen_9344_relaxed__1_relaxed.cif,-0.0007897243,-0.0386090011179603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2PIr2_gen_9344_relaxed__1_relaxed.cif,-0.7528639,Ca2PIr2_gen_9344_relaxed__1,4.2,2.0396078054371136
CrystalLLM-with-sg,formula_Ca7I13_gen_10090_relaxed__1_relaxed.cif,1.0007831,-0.115012468321808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca7I13_gen_10090_relaxed__1_relaxed.cif,-1.352256,Ca7I13_gen_10090_relaxed__1,2.823529411764706,1.2941176470588236
CrystalLLM-with-sg,formula_Ca3(TlAg2)2_gen_10476_relaxed__1_relaxed.cif,-0.0022623762,-0.6102865374935854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3(TlAg2)2_gen_10476_relaxed__1_relaxed.cif,-0.32904202,Ca3(TlAg2)2_gen_10476_relaxed__1,5.0,2.5298221281347035
CrystalLLM-with-sg,formula_Ce(Ga3Ir2)2_gen_6384_relaxed__1_relaxed.cif,-0.0006718412,-1.9531460508286225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce(Ga3Ir2)2_gen_6384_relaxed__1_relaxed.cif,-0.63084894,Ce(Ga3Ir2)2_gen_6384_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Ca2V3Cr3O12_gen_8356_relaxed__1_relaxed.cif,0.9977747,-0.0631468467134162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2V3Cr3O12_gen_8356_relaxed__1_relaxed.cif,-2.5684843,Ca2V3Cr3O12_gen_8356_relaxed__1,3.45,1.7457090250096092
CrystalLLM-with-sg,formula_Co(CuBr2)2_gen_7556_relaxed__1_relaxed.cif,1.0007435,-0.015323558734757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co(CuBr2)2_gen_7556_relaxed__1_relaxed.cif,-0.41001716,Co(CuBr2)2_gen_7556_relaxed__1,3.4285714285714284,0.49487165930539345
CrystalLLM-with-sg,formula_Ce2PrZrN4_gen_11736_relaxed__1_relaxed.cif,1.000314,-1.592943593243484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2PrZrN4_gen_11736_relaxed__1_relaxed.cif,-1.5910227,Ce2PrZrN4_gen_11736_relaxed__1,3.75,1.299038105676658
CrystalLLM-with-sg,formula_Ca3InH_gen_4006_relaxed__1_relaxed.cif,-0.0026673675,-1.2619764766528852e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3InH_gen_4006_relaxed__1_relaxed.cif,-0.44747838,Ca3InH_gen_4006_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Cs(SrBi)2_gen_7626_relaxed__1_relaxed.cif,-0.001024697,-0.6187953392439473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(SrBi)2_gen_7626_relaxed__1_relaxed.cif,-0.6415221,Cs(SrBi)2_gen_7626_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Ce3Se_gen_5226_relaxed__1_relaxed.cif,-0.0003656447,9.182627241118028e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Se_gen_5226_relaxed__1_relaxed.cif,-0.67666554,Ce3Se_gen_5226_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Cd2Cu3Au5_gen_7234_relaxed__1_relaxed.cif,-0.0013572052,-1.2315682144273747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Cu3Au5_gen_7234_relaxed__1_relaxed.cif,0.0032571107,Cd2Cu3Au5_gen_7234_relaxed__1,7.142857142857143,0.9897433186107871
CrystalLLM-with-sg,formula_Ce8Os3_gen_3397_relaxed__1_relaxed.cif,-0.0016552247,-4.242682890908949e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce8Os3_gen_3397_relaxed__1_relaxed.cif,-0.21931757,Ce8Os3_gen_3397_relaxed__1,5.428571428571429,0.9035079029052514
CrystalLLM-with-sg,formula_CdAg2Pt_gen_8159_relaxed__1_relaxed.cif,-0.00097584724,-1.956869199951469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdAg2Pt_gen_8159_relaxed__1_relaxed.cif,-0.06394966,CdAg2Pt_gen_8159_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaAsHRh2_gen_4568_relaxed__1_relaxed.cif,0.001054544,-2.038566593153237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAsHRh2_gen_4568_relaxed__1_relaxed.cif,-0.8744265,CaAsHRh2_gen_4568_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_Ce2Mn3Os_gen_10214_relaxed__1_relaxed.cif,-0.0019685104,-1.280114196410715e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Mn3Os_gen_10214_relaxed__1_relaxed.cif,-0.117479905,Ce2Mn3Os_gen_10214_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_CaAu8_gen_8911_relaxed__1_relaxed.cif,0.0004368946,-1.230187104069293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAu8_gen_8911_relaxed__1_relaxed.cif,-0.48270708,CaAu8_gen_8911_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_CrF7_gen_5886_relaxed__1_relaxed.cif,1.0011108,-0.849010799848224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CrF7_gen_5886_relaxed__1_relaxed.cif,-1.6123328,CrF7_gen_5886_relaxed__1,1.5,1.3228756555322954
CrystalLLM-with-sg,formula_Ce3SmAs4_gen_11205_relaxed__1_relaxed.cif,-0.0006560609,-0.8963574609800352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3SmAs4_gen_11205_relaxed__1_relaxed.cif,-1.2382127,Ce3SmAs4_gen_11205_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_Ce2HgI9_gen_1817_relaxed__1_relaxed.cif,0.999133,-0.1112492214602448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2HgI9_gen_1817_relaxed__1_relaxed.cif,-1.3707732,Ce2HgI9_gen_1817_relaxed__1,2.0,1.044465935734187
CrystalLLM-with-sg,formula_CaPr2Ru_gen_8504_relaxed__1_relaxed.cif,-0.0016440451,-4.714154151261808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPr2Ru_gen_8504_relaxed__1_relaxed.cif,-0.10617982,CaPr2Ru_gen_8504_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_CeSi2Ir_gen_8824_relaxed__1_relaxed.cif,0.00019166246,-4.7119609718318025e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSi2Ir_gen_8824_relaxed__1_relaxed.cif,-0.9308759,CeSi2Ir_gen_8824_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_CdBi2PbO6_gen_10358_relaxed__1_relaxed.cif,0.9983032,-0.1603259140617495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdBi2PbO6_gen_10358_relaxed__1_relaxed.cif,-1.2428955,CdBi2PbO6_gen_10358_relaxed__1,2.3333333333333335,0.47140452079103173
CrystalLLM-with-sg,formula_CeAgS2_gen_9146_relaxed__1_relaxed.cif,1.000177,-2.184736430305924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAgS2_gen_9146_relaxed__1_relaxed.cif,-1.451758,CeAgS2_gen_9146_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ca2MgSb2Ru2ClO12_gen_8710_relaxed__1_relaxed.cif,0.99620414,-0.0875686774555618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2MgSb2Ru2ClO12_gen_8710_relaxed__1_relaxed.cif,-1.7456868,Ca2MgSb2Ru2ClO12_gen_8710_relaxed__1,2.5,1.674979270186815
CrystalLLM-with-sg,formula_CeSmTlN2_gen_8830_relaxed__1_relaxed.cif,-6.957352e-05,-4.188042069101157,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmTlN2_gen_8830_relaxed__1_relaxed.cif,-0.40117532,CeSmTlN2_gen_8830_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_CaNd2HfP4_gen_1028_relaxed__1_relaxed.cif,-0.00060429424,-6.252020255137232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNd2HfP4_gen_1028_relaxed__1_relaxed.cif,-0.42014942,CaNd2HfP4_gen_1028_relaxed__1,2.25,1.3919410907075054
CrystalLLM-with-sg,formula_Cr2MoW_gen_9305_relaxed__1_relaxed.cif,-0.00136929,-0.7951494000039517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cr2MoW_gen_9305_relaxed__1_relaxed.cif,0.83366907,Cr2MoW_gen_9305_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CeDyTi_gen_697_relaxed__1_relaxed.cif,-0.0012306385,-1.726206587059232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDyTi_gen_697_relaxed__1_relaxed.cif,0.17170092,CeDyTi_gen_697_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Co2B_gen_6710_relaxed__1_relaxed.cif,-0.001565136,-2.6506124814885976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2B_gen_6710_relaxed__1_relaxed.cif,-0.23087753,Co2B_gen_6710_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-with-sg,formula_CeGa5Au_gen_7316_relaxed__1_relaxed.cif,-7.503107e-05,-1.0074745907507529e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeGa5Au_gen_7316_relaxed__1_relaxed.cif,-0.4610117,CeGa5Au_gen_7316_relaxed__1,5.714285714285714,4.462999814803803
CrystalLLM-with-sg,formula_Ca2H4S2ClO11_gen_6690_relaxed__1_relaxed.cif,0.9974835,-0.6078034037593902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2H4S2ClO11_gen_6690_relaxed__1_relaxed.cif,-1.4282632,Ca2H4S2ClO11_gen_6690_relaxed__1,1.5263157894736843,1.0939268258329753
CrystalLLM-with-sg,formula_CoCl3_gen_964_relaxed__1_relaxed.cif,1.0023586,-0.4986803336542008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoCl3_gen_964_relaxed__1_relaxed.cif,-0.998368,CoCl3_gen_964_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_CeGeAu_gen_5601_relaxed__1_relaxed.cif,0.0010423623,-0.2921076851677856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeGeAu_gen_5601_relaxed__1_relaxed.cif,-0.73249555,CeGeAu_gen_5601_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ce2(PrTl)3_gen_7526_relaxed__1_relaxed.cif,0.00022125617,-4.223668432889877e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2(PrTl)3_gen_7526_relaxed__1_relaxed.cif,-0.27991095,Ce2(PrTl)3_gen_7526_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CdPd3_gen_7460_relaxed__1_relaxed.cif,-0.0002052486,-0.655120465729555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdPd3_gen_7460_relaxed__1_relaxed.cif,-0.2432957,CdPd3_gen_7460_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Cs2Cu2Ag2Br9_gen_11062_relaxed__1_relaxed.cif,0.9988277,-0.0872648968458285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2Cu2Ag2Br9_gen_11062_relaxed__1_relaxed.cif,-0.9961846,Cs2Cu2Ag2Br9_gen_11062_relaxed__1,2.9166666666666665,1.8911342863183698
CrystalLLM-with-sg,formula_Ce2TmIn_gen_11128_relaxed__1_relaxed.cif,-0.00037544966,-0.9454834820699938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2TmIn_gen_11128_relaxed__1_relaxed.cif,-0.1849613,Ce2TmIn_gen_11128_relaxed__1,5.5,4.5
CrystalLLM-with-sg,formula_CaScHg2_gen_1083_relaxed__1_relaxed.cif,-0.0009929314,-6.193136661957165e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaScHg2_gen_1083_relaxed__1_relaxed.cif,-0.46721995,CaScHg2_gen_1083_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_CaNbSi_gen_533_relaxed__1_relaxed.cif,0.00013455003,-1.3584228106563676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNbSi_gen_533_relaxed__1_relaxed.cif,-0.5073147,CaNbSi_gen_533_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_CeNd2Ho_gen_2144_relaxed__1_relaxed.cif,-0.00040608644,-1.1634017452847103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeNd2Ho_gen_2144_relaxed__1_relaxed.cif,0.09718233,CeNd2Ho_gen_2144_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_Cd2In8Hg5Bi3_gen_9655_relaxed__1_relaxed.cif,-0.001551196,-0.126003203415294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2In8Hg5Bi3_gen_9655_relaxed__1_relaxed.cif,-0.027936205,Cd2In8Hg5Bi3_gen_9655_relaxed__1,8.25,0.4330127018922193
CrystalLLM-with-sg,formula_Ce2ZrGe_gen_8685_relaxed__1_relaxed.cif,-0.0004499629,7.694979774054145e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2ZrGe_gen_8685_relaxed__1_relaxed.cif,-0.47609416,Ce2ZrGe_gen_8685_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ca5CuNi4_gen_4366_relaxed__1_relaxed.cif,-0.0012319535,-0.031598199128053,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca5CuNi4_gen_4366_relaxed__1_relaxed.cif,-0.13655761,Ca5CuNi4_gen_4366_relaxed__1,3.2857142857142856,1.8294640678379568
CrystalLLM-with-sg,formula_Co(MoSe2)2_gen_5100_relaxed__1_relaxed.cif,0.0006847121,-3.557672455416277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co(MoSe2)2_gen_5100_relaxed__1_relaxed.cif,-0.1589607,Co(MoSe2)2_gen_5100_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaAlGa2Ag_gen_6300_relaxed__1_relaxed.cif,-0.0004014969,-0.99444171871786,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAlGa2Ag_gen_6300_relaxed__1_relaxed.cif,-0.2935623,CaAlGa2Ag_gen_6300_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CaNd(YS2)2_gen_8684_relaxed__1_relaxed.cif,-0.0014619268,6.078848869435719e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaNd(YS2)2_gen_8684_relaxed__1_relaxed.cif,-2.2866998,CaNd(YS2)2_gen_8684_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeC2_gen_6772_relaxed__1_relaxed.cif,-0.0007382706,-1.2035991128882857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeC2_gen_6772_relaxed__1_relaxed.cif,-0.10918994,CeC2_gen_6772_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cs2HgSe_gen_9822_relaxed__1_relaxed.cif,-0.0028159358,-1.7849800570502763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2HgSe_gen_9822_relaxed__1_relaxed.cif,0.25748375,Cs2HgSe_gen_9822_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Ce4Ni3Ir_gen_5764_relaxed__1_relaxed.cif,-0.0010653958,-0.0240655167110974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4Ni3Ir_gen_5764_relaxed__1_relaxed.cif,-0.46800238,Ce4Ni3Ir_gen_5764_relaxed__1,7.75,0.82915619758885
CrystalLLM-with-sg,formula_CaAl2TeO8_gen_7885_relaxed__1_relaxed.cif,0.99991775,-0.1757989337274453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAl2TeO8_gen_7885_relaxed__1_relaxed.cif,-2.363867,CaAl2TeO8_gen_7885_relaxed__1,2.7,1.4177446878757827
CrystalLLM-with-sg,formula_Ce4PrHo3S8_gen_1647_relaxed__1_relaxed.cif,0.00024766475,-1.268394499785223e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4PrHo3S8_gen_1647_relaxed__1_relaxed.cif,-2.074532,Ce4PrHo3S8_gen_1647_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cs(InBr2)2_gen_743_relaxed__1_relaxed.cif,0.99945986,-0.2162076572184167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(InBr2)2_gen_743_relaxed__1_relaxed.cif,-1.5451206,Cs(InBr2)2_gen_743_relaxed__1,2.1666666666666665,1.5184055965240497
CrystalLLM-with-sg,formula_Ce7CoRh2_gen_7035_relaxed__1_relaxed.cif,-0.0018610135,-3.9762988696573816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce7CoRh2_gen_7035_relaxed__1_relaxed.cif,-0.3807153,Ce7CoRh2_gen_7035_relaxed__1,2.4444444444444446,1.0657403385139377
CrystalLLM-with-sg,formula_CePr2Ag_gen_8795_relaxed__1_relaxed.cif,-0.00031002983,-2.4688203667389006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePr2Ag_gen_8795_relaxed__1_relaxed.cif,0.9984276,CePr2Ag_gen_8795_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_CaAsPd_gen_1487_relaxed__1_relaxed.cif,0.0005746521,-5.1196184690210207e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAsPd_gen_1487_relaxed__1_relaxed.cif,-0.9841474,CaAsPd_gen_1487_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Ce3In3Ge2Ir_gen_6087_relaxed__1_relaxed.cif,0.0008126423,-4.25863300576407e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3In3Ge2Ir_gen_6087_relaxed__1_relaxed.cif,-0.62536544,Ce3In3Ge2Ir_gen_6087_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_CaTlAgCl5_gen_7090_relaxed__1_relaxed.cif,1.0005617,-5.515253216506165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTlAgCl5_gen_7090_relaxed__1_relaxed.cif,-1.6376108,CaTlAgCl5_gen_7090_relaxed__1,4.125,1.2686114456365274
CrystalLLM-with-sg,formula_Ce2Al2Ga3_gen_3074_relaxed__1_relaxed.cif,-3.886968e-05,-2.452488458213078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Al2Ga3_gen_3074_relaxed__1_relaxed.cif,-0.46308702,Ce2Al2Ga3_gen_3074_relaxed__1,4.8,2.638181191654584
CrystalLLM-with-sg,formula_CaMnSi2Ni_gen_8364_relaxed__1_relaxed.cif,-0.0002743937,-3.566194572742861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaMnSi2Ni_gen_8364_relaxed__1_relaxed.cif,0.6659417,CaMnSi2Ni_gen_8364_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Ce3Mg_gen_4624_relaxed__1_relaxed.cif,-0.0016577542,-8.577104087271806e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Mg_gen_4624_relaxed__1_relaxed.cif,0.11155629,Ce3Mg_gen_4624_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CeHoSiTe_gen_5654_relaxed__1_relaxed.cif,8.485466e-05,-1.172018469314571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeHoSiTe_gen_5654_relaxed__1_relaxed.cif,-0.91657317,CeHoSiTe_gen_5654_relaxed__1,4.5,3.774917217635375
CrystalLLM-with-sg,formula_CeScZnIn_gen_4867_relaxed__1_relaxed.cif,-0.0013264492,-2.138524878885406,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeScZnIn_gen_4867_relaxed__1_relaxed.cif,-0.28344384,CeScZnIn_gen_4867_relaxed__1,5.0,4.0
CrystalLLM-with-sg,formula_CeSmDy2_gen_706_relaxed__1_relaxed.cif,-0.0009600483,-2.1121437018887548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmDy2_gen_706_relaxed__1_relaxed.cif,1.3691481,CeSmDy2_gen_706_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Ce4Ta3PdN12_gen_3312_relaxed__1_relaxed.cif,-0.0008952208,-0.5685448876475335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce4Ta3PdN12_gen_3312_relaxed__1_relaxed.cif,-0.8959533,Ce4Ta3PdN12_gen_3312_relaxed__1,4.777777777777778,1.0829771494232183
CrystalLLM-with-sg,formula_Ce12FeCo4Pb_gen_11742_relaxed__1_relaxed.cif,-0.0013541207,-0.0170033047020732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce12FeCo4Pb_gen_11742_relaxed__1_relaxed.cif,-0.27298483,Ce12FeCo4Pb_gen_11742_relaxed__1,2.1538461538461537,1.2307692307692308
CrystalLLM-with-sg,formula_Cs2HgAuCl6_gen_1665_relaxed__1_relaxed.cif,0.9983903,-0.4633756732246343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2HgAuCl6_gen_1665_relaxed__1_relaxed.cif,-0.6117697,Cs2HgAuCl6_gen_1665_relaxed__1,2.75,2.7726341266023544
CrystalLLM-with-sg,formula_CdSn4Au_gen_6370_relaxed__1_relaxed.cif,0.001299426,-8.189025560495388e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdSn4Au_gen_6370_relaxed__1_relaxed.cif,-0.15337831,CdSn4Au_gen_6370_relaxed__1,4.833333333333333,1.6749792701868151
CrystalLLM-with-sg,formula_Ca7Ni3O10_gen_5307_relaxed__1_relaxed.cif,0.99939,-0.2132743252243474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca7Ni3O10_gen_5307_relaxed__1_relaxed.cif,-2.2048094,Ca7Ni3O10_gen_5307_relaxed__1,2.85,1.388344337691482
CrystalLLM-with-sg,formula_CeCoP3_gen_8917_relaxed__1_relaxed.cif,-0.00038004294,-1.5530729775660357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeCoP3_gen_8917_relaxed__1_relaxed.cif,-0.87311494,CeCoP3_gen_8917_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_CaCu12_gen_3639_relaxed__1_relaxed.cif,-0.0007254891,-1.57035595601974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCu12_gen_3639_relaxed__1_relaxed.cif,-0.06961866,CaCu12_gen_3639_relaxed__1,5.428571428571429,1.9166296949998196
CrystalLLM-with-sg,formula_CaGa2AgAu4_gen_8034_relaxed__1_relaxed.cif,0.0045203455,-24.00899972124377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGa2AgAu4_gen_8034_relaxed__1_relaxed.cif,-0.60030264,CaGa2AgAu4_gen_8034_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_CaLaNdEuTa3O13_gen_2290_relaxed__1_relaxed.cif,-5.3994358e-05,-5.348887526597563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLaNdEuTa3O13_gen_2290_relaxed__1_relaxed.cif,-2.4356616,CaLaNdEuTa3O13_gen_2290_relaxed__1,2.3,1.6155494421403513
CrystalLLM-with-sg,formula_CeTm5_gen_319_relaxed__1_relaxed.cif,-0.00060964376,-1.327951944444384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTm5_gen_319_relaxed__1_relaxed.cif,0.099785805,CeTm5_gen_319_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Ca4Hg_gen_7410_relaxed__1_relaxed.cif,0.0008978583,-1.0156318994006729e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4Hg_gen_7410_relaxed__1_relaxed.cif,-0.2897625,Ca4Hg_gen_7410_relaxed__1,3.2,2.4
CrystalLLM-with-sg,formula_CeFe(NiH4)2_gen_10729_relaxed__1_relaxed.cif,-0.001919046,-4.819373706839276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeFe(NiH4)2_gen_10729_relaxed__1_relaxed.cif,-0.41562212,CeFe(NiH4)2_gen_10729_relaxed__1,3.4,1.4966629547095767
CrystalLLM-with-sg,formula_Ce5SiP2_gen_8822_relaxed__1_relaxed.cif,0.00010364875,-0.0259004952182452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce5SiP2_gen_8822_relaxed__1_relaxed.cif,-1.1605239,Ce5SiP2_gen_8822_relaxed__1,4.277777777777778,2.704020783030657
CrystalLLM-with-sg,formula_Ca6H2N_gen_1108_relaxed__1_relaxed.cif,-0.000100411475,-4.4615019295182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca6H2N_gen_1108_relaxed__1_relaxed.cif,-0.57229286,Ca6H2N_gen_1108_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Cs2CdHg2_gen_8050_relaxed__1_relaxed.cif,-0.002283994,-0.6199388410796619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2CdHg2_gen_8050_relaxed__1_relaxed.cif,-0.14571126,Cs2CdHg2_gen_8050_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Cd2CuPd_gen_1093_relaxed__1_relaxed.cif,-0.0021837354,-0.8210343540815365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2CuPd_gen_1093_relaxed__1_relaxed.cif,-0.18860748,Cd2CuPd_gen_1093_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_CdCuPd3_gen_5509_relaxed__1_relaxed.cif,0.0001854077,-1.6410728056669135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdCuPd3_gen_5509_relaxed__1_relaxed.cif,-0.20171231,CdCuPd3_gen_5509_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_Ca2NdAg3_gen_9151_relaxed__1_relaxed.cif,-0.0005571507,-1.489631784851062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2NdAg3_gen_9151_relaxed__1_relaxed.cif,-0.24645251,Ca2NdAg3_gen_9151_relaxed__1,6.0,2.23606797749979
CrystalLLM-with-sg,formula_CeMg2Sc_gen_9276_relaxed__1_relaxed.cif,-0.0006198548,2.6174671975029365e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeMg2Sc_gen_9276_relaxed__1_relaxed.cif,0.0153310895,CeMg2Sc_gen_9276_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaCeBr6_gen_9113_relaxed__1_relaxed.cif,-0.0037005618,-1.9270051760751128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCeBr6_gen_9113_relaxed__1_relaxed.cif,-1.061128,CaCeBr6_gen_9113_relaxed__1,3.4285714285714284,3.4992710611188254
CrystalLLM-with-sg,formula_CeAl2Zn3_gen_5303_relaxed__1_relaxed.cif,-0.002250474,-3.591937506470801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAl2Zn3_gen_5303_relaxed__1_relaxed.cif,-0.2906561,CeAl2Zn3_gen_5303_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Cs2KBiCl6_gen_114_relaxed__1_relaxed.cif,0.00891551,-4.03202394680597,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs2KBiCl6_gen_114_relaxed__1_relaxed.cif,-2.238578,Cs2KBiCl6_gen_114_relaxed__1,4.2,4.354308211415448
CrystalLLM-with-sg,formula_Ca2YZn_gen_10087_relaxed__1_relaxed.cif,-0.0015855767,-0.0412683345687893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2YZn_gen_10087_relaxed__1_relaxed.cif,-0.15390901,Ca2YZn_gen_10087_relaxed__1,7.25,3.112474899497183
CrystalLLM-with-sg,formula_Ca2LaDy_gen_10147_relaxed__1_relaxed.cif,-0.0017222688,-1.4384605290180108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2LaDy_gen_10147_relaxed__1_relaxed.cif,0.036214113,Ca2LaDy_gen_10147_relaxed__1,4.75,3.344772040064913
CrystalLLM-with-sg,formula_Ca2SbI2_gen_10174_relaxed__1_relaxed.cif,0.99841464,-1.827630113486023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2SbI2_gen_10174_relaxed__1_relaxed.cif,-1.1175429,Ca2SbI2_gen_10174_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_CeZnAgI6_gen_4987_relaxed__1_relaxed.cif,0.99702156,-0.2191292466833522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeZnAgI6_gen_4987_relaxed__1_relaxed.cif,-1.0485932,CeZnAgI6_gen_4987_relaxed__1,2.125,1.6909686573085854
CrystalLLM-with-sg,formula_CeHo(ErP2)2_gen_5793_relaxed__1_relaxed.cif,-0.00064374506,-1.3141240893759725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeHo(ErP2)2_gen_5793_relaxed__1_relaxed.cif,-1.2820339,CeHo(ErP2)2_gen_5793_relaxed__1,3.7142857142857144,2.1189138534559038
CrystalLLM-with-sg,formula_CeAl2HgCl8_gen_7021_relaxed__1_relaxed.cif,1.0016605,-0.1457373319274198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeAl2HgCl8_gen_7021_relaxed__1_relaxed.cif,-2.0141284,CeAl2HgCl8_gen_7021_relaxed__1,1.8181818181818181,1.526623238522424
CrystalLLM-with-sg,formula_Ce2GaOs3_gen_11518_relaxed__1_relaxed.cif,-0.0014001913,-1.1363863114678945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2GaOs3_gen_11518_relaxed__1_relaxed.cif,-0.089554526,Ce2GaOs3_gen_11518_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CeTa2(AsN)2_gen_1288_relaxed__1_relaxed.cif,-0.0010630749,-11.835595724068526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeTa2(AsN)2_gen_1288_relaxed__1_relaxed.cif,-0.7266079,CeTa2(AsN)2_gen_1288_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_CeSm(Dy4Er)2_gen_2507_relaxed__1_relaxed.cif,-0.00065889955,-0.2706933019300548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSm(Dy4Er)2_gen_2507_relaxed__1_relaxed.cif,0.04567282,CeSm(Dy4Er)2_gen_2507_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Cd5In2Hg11Pb2_gen_7259_relaxed__1_relaxed.cif,-0.0005686283,-0.2536077861339022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd5In2Hg11Pb2_gen_7259_relaxed__1_relaxed.cif,-0.04406713,Cd5In2Hg11Pb2_gen_7259_relaxed__1,8.416666666666666,1.4409680388158819
CrystalLLM-with-sg,formula_Cd7Hg13_gen_4260_relaxed__1_relaxed.cif,-0.0013896935,-0.028362135156656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7Hg13_gen_4260_relaxed__1_relaxed.cif,-0.03954099,Cd7Hg13_gen_4260_relaxed__1,7.75,1.3919410907075054
CrystalLLM-with-sg,formula_CdPt5_gen_7760_relaxed__1_relaxed.cif,-0.00054245815,-1.781919612276478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CdPt5_gen_7760_relaxed__1_relaxed.cif,-0.13438506,CdPt5_gen_7760_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CePr2(GaPd3)2_gen_3236_relaxed__1_relaxed.cif,-0.0012432672,-0.0825571164475317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CePr2(GaPd3)2_gen_3236_relaxed__1_relaxed.cif,-0.7434976,CePr2(GaPd3)2_gen_3236_relaxed__1,4.833333333333333,1.4624940645653537
CrystalLLM-with-sg,formula_Cd2Sn2Pb_gen_1979_relaxed__1_relaxed.cif,-0.0015019998,-1.007617406306207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2Sn2Pb_gen_1979_relaxed__1_relaxed.cif,0.06436302,Cd2Sn2Pb_gen_1979_relaxed__1,6.857142857142857,0.6388765649999399
CrystalLLM-with-sg,formula_CaPrHg2_gen_2627_relaxed__1_relaxed.cif,-0.0013975836,-7.04691058283703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaPrHg2_gen_2627_relaxed__1_relaxed.cif,-0.53588355,CaPrHg2_gen_2627_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ce2GaCu4Ge3_gen_8427_relaxed__1_relaxed.cif,-0.0012123957,-1.4220432907963927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2GaCu4Ge3_gen_8427_relaxed__1_relaxed.cif,-0.22281379,Ce2GaCu4Ge3_gen_8427_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Cd7Ga5_gen_4666_relaxed__1_relaxed.cif,-0.00063082576,-0.1861880086914386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd7Ga5_gen_4666_relaxed__1_relaxed.cif,-0.024443716,Cd7Ga5_gen_4666_relaxed__1,5.333333333333333,1.4337208778404378
CrystalLLM-with-sg,formula_Co2Ni_gen_971_relaxed__1_relaxed.cif,-6.843731e-05,-1.719932319035785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co2Ni_gen_971_relaxed__1_relaxed.cif,0.31958672,Co2Ni_gen_971_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_CeGa2RuPt_gen_11539_relaxed__1_relaxed.cif,-0.0015786216,-3.5562706414603404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeGa2RuPt_gen_11539_relaxed__1_relaxed.cif,-0.21602437,CeGa2RuPt_gen_11539_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_Cd3Hg3Pb5_gen_7676_relaxed__1_relaxed.cif,-0.0012586117,-0.2361357686856171,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd3Hg3Pb5_gen_7676_relaxed__1_relaxed.cif,-0.033613786,Cd3Hg3Pb5_gen_7676_relaxed__1,9.0,1.2649110640673518
CrystalLLM-with-sg,formula_CaLa2Y_gen_4819_relaxed__1_relaxed.cif,-0.0012627691,-1.624551709753221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaLa2Y_gen_4819_relaxed__1_relaxed.cif,0.038091302,CaLa2Y_gen_4819_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_CeDy8_gen_4962_relaxed__1_relaxed.cif,-0.00072325394,-9.072121177886485e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeDy8_gen_4962_relaxed__1_relaxed.cif,0.026121825,CeDy8_gen_4962_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_CaTbCu_gen_8363_relaxed__1_relaxed.cif,-0.0018145777,-0.0269475726548605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaTbCu_gen_8363_relaxed__1_relaxed.cif,-0.15574194,CaTbCu_gen_8363_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Ce2Ge_gen_569_relaxed__1_relaxed.cif,-0.0002442561,-7.68076724873113e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Ge_gen_569_relaxed__1_relaxed.cif,-0.54512256,Ce2Ge_gen_569_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Ce3Pr2DyBi6_gen_770_relaxed__1_relaxed.cif,-0.0016094595,-1.874265313541368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce3Pr2DyBi6_gen_770_relaxed__1_relaxed.cif,-0.60535157,Ce3Pr2DyBi6_gen_770_relaxed__1,5.142857142857143,0.6388765649999398
CrystalLLM-with-sg,formula_CaOsO4_gen_10263_relaxed__1_relaxed.cif,-0.0009099804,-5.847341613929714,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaOsO4_gen_10263_relaxed__1_relaxed.cif,-1.3716755,CaOsO4_gen_10263_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_CaSm(YSe2)2_gen_929_relaxed__1_relaxed.cif,1.0010191,-2.88139318912571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSm(YSe2)2_gen_929_relaxed__1_relaxed.cif,-1.6200806,CaSm(YSe2)2_gen_929_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_CaGa2F6_gen_8279_relaxed__1_relaxed.cif,1.0013782,1.0263132988855977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGa2F6_gen_8279_relaxed__1_relaxed.cif,-3.111137,CaGa2F6_gen_8279_relaxed__1,2.0,1.632993161855452
CrystalLLM-with-sg,formula_CaAl2Ag_gen_5368_relaxed__1_relaxed.cif,-0.00038569048,-1.304740229004743e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaAl2Ag_gen_5368_relaxed__1_relaxed.cif,-0.35400587,CaAl2Ag_gen_5368_relaxed__1,5.0,0.816496580927726
CrystalLLM-with-sg,formula_Ca4AsBr2N_gen_4929_relaxed__1_relaxed.cif,0.996778,-2.677334027512859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca4AsBr2N_gen_4929_relaxed__1_relaxed.cif,-1.3457037,Ca4AsBr2N_gen_4929_relaxed__1,3.5555555555555554,1.3425606637327303
CrystalLLM-with-sg,formula_CaEu2Mg_gen_6404_relaxed__1_relaxed.cif,-0.0023286939,-1.0163571035008805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaEu2Mg_gen_6404_relaxed__1_relaxed.cif,-0.4625723,CaEu2Mg_gen_6404_relaxed__1,5.0,3.0
CrystalLLM-with-sg,formula_Ce2Si3Ni_gen_2294_relaxed__1_relaxed.cif,-0.00034176558,-2.7084058821025865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Si3Ni_gen_2294_relaxed__1_relaxed.cif,-0.16973887,Ce2Si3Ni_gen_2294_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_Ca3NbV3O13_gen_4954_relaxed__1_relaxed.cif,0.99860644,-0.1242727308477723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca3NbV3O13_gen_4954_relaxed__1_relaxed.cif,-2.7330768,Ca3NbV3O13_gen_4954_relaxed__1,2.526315789473684,1.3126277803515713
CrystalLLM-with-sg,formula_Co5Pt3Rh2_gen_10730_relaxed__1_relaxed.cif,-0.0010978542,-1.917110225002268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Co5Pt3Rh2_gen_10730_relaxed__1_relaxed.cif,0.03441055,Co5Pt3Rh2_gen_10730_relaxed__1,7.2,2.227105745132009
CrystalLLM-with-sg,formula_CeSmRuI_gen_6355_relaxed__1_relaxed.cif,0.000414107,-0.8235884312682857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CeSmRuI_gen_6355_relaxed__1_relaxed.cif,-0.8455471,CeSmRuI_gen_6355_relaxed__1,4.25,3.6996621467371855
CrystalLLM-with-sg,formula_CaGePPt3_gen_268_relaxed__1_relaxed.cif,-7.9419464e-05,-0.298863556214859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaGePPt3_gen_268_relaxed__1_relaxed.cif,-0.7332449,CaGePPt3_gen_268_relaxed__1,4.0,2.160246899469287
CrystalLLM-with-sg,formula_CaSO4_gen_704_relaxed__1_relaxed.cif,0.99951375,-15.601724944165731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaSO4_gen_704_relaxed__1_relaxed.cif,-1.2021853,CaSO4_gen_704_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Cd(GaNi)2_gen_6137_relaxed__1_relaxed.cif,-0.00032742694,-0.9350370459969336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd(GaNi)2_gen_6137_relaxed__1_relaxed.cif,-0.2238523,Cd(GaNi)2_gen_6137_relaxed__1,10.571428571428571,1.3997084244475304
CrystalLLM-with-sg,formula_Cs(SnBi)2_gen_1853_relaxed__1_relaxed.cif,0.0007898025,-2.373427910717191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cs(SnBi)2_gen_1853_relaxed__1_relaxed.cif,-0.32452822,Cs(SnBi)2_gen_1853_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Ce(BeIr)2_gen_11885_relaxed__1_relaxed.cif,-0.0009085536,-1.30397893533315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce(BeIr)2_gen_11885_relaxed__1_relaxed.cif,-0.71208584,Ce(BeIr)2_gen_11885_relaxed__1,7.0,5.019960159204453
CrystalLLM-with-sg,formula_Ce2Ti3CoNiN9_gen_2801_relaxed__1_relaxed.cif,-0.0018515103,-0.6389929571690505,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ce2Ti3CoNiN9_gen_2801_relaxed__1_relaxed.cif,-1.078534,Ce2Ti3CoNiN9_gen_2801_relaxed__1,3.0833333333333335,1.1873172373979173
CrystalLLM-with-sg,formula_CoSn_gen_8730_relaxed__1_relaxed.cif,0.00081029534,-7.457591773888134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CoSn_gen_8730_relaxed__1_relaxed.cif,-0.019844681,CoSn_gen_8730_relaxed__1,8.0,1.0
CrystalLLM-with-sg,formula_Ca2Tb3(PrTe4)2_gen_5754_relaxed__1_relaxed.cif,1.0001208,-1.6002787731059205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Tb3(PrTe4)2_gen_5754_relaxed__1_relaxed.cif,-1.6552871,Ca2Tb3(PrTe4)2_gen_5754_relaxed__1,4.666666666666667,1.07496769977314
CrystalLLM-with-sg,formula_Ca2Mg3Pd2Pb5_gen_7356_relaxed__1_relaxed.cif,-0.001365047,-1.4679218118099562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Ca2Mg3Pd2Pb5_gen_7356_relaxed__1_relaxed.cif,-0.6320836,Ca2Mg3Pd2Pb5_gen_7356_relaxed__1,6.083333333333333,2.1392496088322392
CrystalLLM-with-sg,formula_Cd2In2Ir_gen_5470_relaxed__1_relaxed.cif,-0.0009270534,-2.6832682369517924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_Cd2In2Ir_gen_5470_relaxed__1_relaxed.cif,0.27721566,Cd2In2Ir_gen_5470_relaxed__1,3.6,2.5768197453450252
CrystalLLM-with-sg,formula_CaCdSeO_gen_2005_relaxed__1_relaxed.cif,0.92462444,-3.335716491723848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu0_part1/formula_CaCdSeO_gen_2005_relaxed__1_relaxed.cif,-1.6683223,CaCdSeO_gen_2005_relaxed__1,4.75,0.82915619758885
CrystalLLM-with-sg,formula_SmHo3Pt_gen_140_relaxed__1_relaxed.cif,-0.00085806847,-0.0397865016009725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmHo3Pt_gen_140_relaxed__1_relaxed.cif,-0.8293388,SmHo3Pt_gen_140_relaxed__1,3.8,1.9390719429665317
CrystalLLM-with-sg,formula_Sr2Dy(WO4)3_gen_6876_relaxed__1_relaxed.cif,-0.00567415,-4.669682306093519e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Dy(WO4)3_gen_6876_relaxed__1_relaxed.cif,-2.8368127,Sr2Dy(WO4)3_gen_6876_relaxed__1,5.0,2.943920288775949
CrystalLLM-with-sg,formula_Sr2TbCeAs4_gen_8737_relaxed__1_relaxed.cif,0.00049028546,-6.89505902264757e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2TbCeAs4_gen_8737_relaxed__1_relaxed.cif,-1.3064476,Sr2TbCeAs4_gen_8737_relaxed__1,5.75,0.4330127018922193
CrystalLLM-with-sg,formula_ScBePd2_gen_9736_relaxed__1_relaxed.cif,-0.00039082766,-1.4931662142746611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScBePd2_gen_9736_relaxed__1_relaxed.cif,-0.76562333,ScBePd2_gen_9736_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_SmHoCdGa_gen_7391_relaxed__1_relaxed.cif,-0.0010796301,-2.440092992964127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmHoCdGa_gen_7391_relaxed__1_relaxed.cif,-0.57744986,SmHoCdGa_gen_7391_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr3AsBr3_gen_11301_relaxed__1_relaxed.cif,0.9985713,-5.6179989640452574e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3AsBr3_gen_11301_relaxed__1_relaxed.cif,-2.0388243,Sr3AsBr3_gen_11301_relaxed__1,5.142857142857143,0.989743318610787
CrystalLLM-with-sg,formula_SrPrTlHg_gen_9969_relaxed__1_relaxed.cif,-0.001947701,-0.9606994428954932,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPrTlHg_gen_9969_relaxed__1_relaxed.cif,-0.18777236,SrPrTlHg_gen_9969_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_SrNbO4_gen_784_relaxed__1_relaxed.cif,0.99942636,-0.5447401358550396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrNbO4_gen_784_relaxed__1_relaxed.cif,-2.9176834,SrNbO4_gen_784_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Sr3LiTb2(ReO6)2_gen_6478_relaxed__1_relaxed.cif,-0.0011194795,-0.0264855257210311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3LiTb2(ReO6)2_gen_6478_relaxed__1_relaxed.cif,-3.0310738,Sr3LiTb2(ReO6)2_gen_6478_relaxed__1,3.0,2.4083189157584592
CrystalLLM-with-sg,formula_Sm3Zn4Ga3_gen_1466_relaxed__1_relaxed.cif,-0.0012615472,-0.4099719261050326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Zn4Ga3_gen_1466_relaxed__1_relaxed.cif,-0.463922,Sm3Zn4Ga3_gen_1466_relaxed__1,3.5714285714285716,1.9166296949998196
CrystalLLM-with-sg,formula_SeBr_gen_10106_relaxed__1_relaxed.cif,0.99837613,-0.1323600587786169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SeBr_gen_10106_relaxed__1_relaxed.cif,-0.547497,SeBr_gen_10106_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_SrGa2Pd_gen_15_relaxed__1_relaxed.cif,-0.0013331547,-0.145667050635305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGa2Pd_gen_15_relaxed__1_relaxed.cif,-0.6504765,SrGa2Pd_gen_15_relaxed__1,6.5,4.387482193696061
CrystalLLM-with-sg,formula_ScRh2_gen_10487_relaxed__1_relaxed.cif,-0.0017484948,-1.2146478091041976e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScRh2_gen_10487_relaxed__1_relaxed.cif,-0.8057157,ScRh2_gen_10487_relaxed__1,11.333333333333334,0.9428090415820632
CrystalLLM-with-sg,formula_SrCu8_gen_8004_relaxed__1_relaxed.cif,0.0003518127,-2.93668412163061,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCu8_gen_8004_relaxed__1_relaxed.cif,0.3009507,SrCu8_gen_8004_relaxed__1,6.8,2.039607805437114
CrystalLLM-with-sg,formula_Sr2ScNiGe2_gen_5730_relaxed__1_relaxed.cif,-0.00065936893,-2.528142316977977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2ScNiGe2_gen_5730_relaxed__1_relaxed.cif,-0.25104967,Sr2ScNiGe2_gen_5730_relaxed__1,3.3333333333333335,0.9428090415820635
CrystalLLM-with-sg,formula_Sr2Li4MgSn2_gen_11572_relaxed__1_relaxed.cif,0.004319191,-1.85039775371088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Li4MgSn2_gen_11572_relaxed__1_relaxed.cif,-0.26127648,Sr2Li4MgSn2_gen_11572_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_SrHgCl4_gen_1495_relaxed__1_relaxed.cif,1.0010558,-0.2717343541224206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrHgCl4_gen_1495_relaxed__1_relaxed.cif,-1.9209828,SrHgCl4_gen_1495_relaxed__1,2.3333333333333335,1.7950549357115013
CrystalLLM-with-sg,formula_Sr2In4Sn2Au_gen_8184_relaxed__1_relaxed.cif,0.00044815242,-1.2969113718635412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2In4Sn2Au_gen_8184_relaxed__1_relaxed.cif,-0.42184415,Sr2In4Sn2Au_gen_8184_relaxed__1,5.5,2.0615528128088303
CrystalLLM-with-sg,formula_TaGaMo_gen_2867_relaxed__1_relaxed.cif,-0.00075501576,-4.668462748013857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaGaMo_gen_2867_relaxed__1_relaxed.cif,1.0193907,TaGaMo_gen_2867_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sn3HgBiSb_gen_2232_relaxed__1_relaxed.cif,0.00020223856,-1.2686012718773176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn3HgBiSb_gen_2232_relaxed__1_relaxed.cif,0.004869178,Sn3HgBiSb_gen_2232_relaxed__1,6.888888888888889,1.9688939051854832
CrystalLLM-with-sg,formula_Sm2Dy6Ho3Zr_gen_2820_relaxed__1_relaxed.cif,-0.0011666082,-2.0035591590320685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Dy6Ho3Zr_gen_2820_relaxed__1_relaxed.cif,0.7907374,Sm2Dy6Ho3Zr_gen_2820_relaxed__1,5.2,1.9390719429665315
CrystalLLM-with-sg,formula_Sr4PPtCl2_gen_5091_relaxed__1_relaxed.cif,-0.00024222583,-0.4474343403819114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4PPtCl2_gen_5091_relaxed__1_relaxed.cif,-1.6195196,Sr4PPtCl2_gen_5091_relaxed__1,3.5,2.0615528128088303
CrystalLLM-with-sg,formula_Sr2Li3_gen_1454_relaxed__1_relaxed.cif,-0.00387685,-1.0663363397629873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Li3_gen_1454_relaxed__1_relaxed.cif,0.028026491,Sr2Li3_gen_1454_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_Sm2Pb5_gen_11984_relaxed__1_relaxed.cif,-0.00083903223,-0.4354053699329052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Pb5_gen_11984_relaxed__1_relaxed.cif,-0.30656797,Sm2Pb5_gen_11984_relaxed__1,6.0,2.1213203435596424
CrystalLLM-with-sg,formula_SmFe3Cu2_gen_11791_relaxed__1_relaxed.cif,0.00012335926,-8.33373515293144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmFe3Cu2_gen_11791_relaxed__1_relaxed.cif,-0.10699943,SmFe3Cu2_gen_11791_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_ScCdHg2_gen_6265_relaxed__1_relaxed.cif,-0.0013296157,-7.25515435213943e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCdHg2_gen_6265_relaxed__1_relaxed.cif,-0.27714404,ScCdHg2_gen_6265_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ta3Rh_gen_2123_relaxed__1_relaxed.cif,-0.0010849424,-1.969561019916744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3Rh_gen_2123_relaxed__1_relaxed.cif,-0.296944,Ta3Rh_gen_2123_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_SmDy2_gen_578_relaxed__1_relaxed.cif,-0.0008061528,-0.1771360105649261,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy2_gen_578_relaxed__1_relaxed.cif,0.022772238,SmDy2_gen_578_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_SrGa2GePt7_gen_8096_relaxed__1_relaxed.cif,-0.00039427727,-0.757185522017075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGa2GePt7_gen_8096_relaxed__1_relaxed.cif,-0.6582808,SrGa2GePt7_gen_8096_relaxed__1,5.0,0.9258200997725514
CrystalLLM-with-sg,formula_SrCa2Hg_gen_4068_relaxed__1_relaxed.cif,-0.0014662147,-0.7066709101898382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCa2Hg_gen_4068_relaxed__1_relaxed.cif,-0.40942106,SrCa2Hg_gen_4068_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_SrLiAg_gen_10686_relaxed__1_relaxed.cif,-0.002217777,-1.3234740339226647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiAg_gen_10686_relaxed__1_relaxed.cif,-0.23261032,SrLiAg_gen_10686_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_SrCdAgAu2_gen_7957_relaxed__1_relaxed.cif,-0.0028037392,-1.0573103389396452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCdAgAu2_gen_7957_relaxed__1_relaxed.cif,-0.5866285,SrCdAgAu2_gen_7957_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_Sr3Li9Ca_gen_1692_relaxed__1_relaxed.cif,-0.0021528006,-0.031431377195737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Li9Ca_gen_1692_relaxed__1_relaxed.cif,-0.05380833,Sr3Li9Ca_gen_1692_relaxed__1,4.571428571428571,2.718042512920064
CrystalLLM-with-sg,formula_SmAlAu_gen_9941_relaxed__1_relaxed.cif,0.00063084066,-2.0055234710999588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmAlAu_gen_9941_relaxed__1_relaxed.cif,-0.7468877,SmAlAu_gen_9941_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_SrTl2AuBr6_gen_5082_relaxed__1_relaxed.cif,0.99954605,-0.3653150603619048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTl2AuBr6_gen_5082_relaxed__1_relaxed.cif,-1.4996115,SrTl2AuBr6_gen_5082_relaxed__1,3.2222222222222223,1.617802197617893
CrystalLLM-with-sg,formula_Sm4Pt2Cl_gen_3680_relaxed__1_relaxed.cif,-0.00037495047,-0.0779682342079544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Pt2Cl_gen_3680_relaxed__1_relaxed.cif,-1.9511578,Sm4Pt2Cl_gen_3680_relaxed__1,4.8,1.4696938456699067
CrystalLLM-with-sg,formula_TaCr2_gen_1771_relaxed__1_relaxed.cif,-0.00021476671,-6.656264255202415e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaCr2_gen_1771_relaxed__1_relaxed.cif,0.33705857,TaCr2_gen_1771_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Sm3ZrSb4_gen_1850_relaxed__1_relaxed.cif,0.00028935447,-1.949173349358085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3ZrSb4_gen_1850_relaxed__1_relaxed.cif,-0.6285491,Sm3ZrSb4_gen_1850_relaxed__1,4.5,3.2015621187164243
CrystalLLM-with-sg,formula_ScPdF5_gen_2064_relaxed__1_relaxed.cif,0.0012805983,-7.018568639963912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScPdF5_gen_2064_relaxed__1_relaxed.cif,-2.6996393,ScPdF5_gen_2064_relaxed__1,4.285714285714286,4.3985155195259
CrystalLLM-with-sg,formula_SnAsI7_gen_1398_relaxed__1_relaxed.cif,0.99952304,-0.5971615090074153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnAsI7_gen_1398_relaxed__1_relaxed.cif,-0.5014689,SnAsI7_gen_1398_relaxed__1,1.7777777777777777,0.7856742013183862
CrystalLLM-with-sg,formula_Sc4Tl7Rh_gen_6196_relaxed__1_relaxed.cif,0.00031782687,-0.0206149963021971,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc4Tl7Rh_gen_6196_relaxed__1_relaxed.cif,-0.3852088,Sc4Tl7Rh_gen_6196_relaxed__1,3.5,1.7559422921421233
CrystalLLM-with-sg,formula_Ta2AlVH_gen_439_relaxed__1_relaxed.cif,0.00034075975,-7.070102560142198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2AlVH_gen_439_relaxed__1_relaxed.cif,-0.25193745,Ta2AlVH_gen_439_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_Sm3Al2Pd7_gen_4705_relaxed__1_relaxed.cif,-0.0003905557,-0.057487250646861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Al2Pd7_gen_4705_relaxed__1_relaxed.cif,-0.8701688,Sm3Al2Pd7_gen_4705_relaxed__1,4.833333333333333,3.1841621957571333
CrystalLLM-with-sg,formula_Ta2Tl3S6Cl_gen_7705_relaxed__1_relaxed.cif,0.9989494,-0.1205731470126819,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2Tl3S6Cl_gen_7705_relaxed__1_relaxed.cif,-1.1209723,Ta2Tl3S6Cl_gen_7705_relaxed__1,2.4545454545454546,1.1570838237598051
CrystalLLM-with-sg,formula_SmDy_gen_3918_relaxed__1_relaxed.cif,-0.00067169964,-0.4368348780228345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy_gen_3918_relaxed__1_relaxed.cif,0.022418797,SmDy_gen_3918_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TaMn3FeW_gen_6665_relaxed__1_relaxed.cif,0.0003552474,-0.022265050339016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaMn3FeW_gen_6665_relaxed__1_relaxed.cif,-0.047573805,TaMn3FeW_gen_6665_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ScCrIr2_gen_10079_relaxed__1_relaxed.cif,0.0012154765,-4.266400230111345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCrIr2_gen_10079_relaxed__1_relaxed.cif,0.18172887,ScCrIr2_gen_10079_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ScCo12B6H_gen_1513_relaxed__1_relaxed.cif,-0.0011773035,-5.252100008471564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCo12B6H_gen_1513_relaxed__1_relaxed.cif,-0.3254541,ScCo12B6H_gen_1513_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-with-sg,formula_SrHo(GaAu)2_gen_1035_relaxed__1_relaxed.cif,-0.00027898327,-5.735231094909734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrHo(GaAu)2_gen_1035_relaxed__1_relaxed.cif,-0.7683672,SrHo(GaAu)2_gen_1035_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_Sr3MoN4_gen_4834_relaxed__1_relaxed.cif,0.99857366,-3.0494979503817666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3MoN4_gen_4834_relaxed__1_relaxed.cif,-1.0736963,Sr3MoN4_gen_4834_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_Si2B2Os3_gen_3109_relaxed__1_relaxed.cif,-0.00078126416,-3.83653063603774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si2B2Os3_gen_3109_relaxed__1_relaxed.cif,-0.3169784,Si2B2Os3_gen_3109_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Sm3Y2Ho2Tm5_gen_10130_relaxed__1_relaxed.cif,-0.00079391897,-1.859252589131608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Y2Ho2Tm5_gen_10130_relaxed__1_relaxed.cif,0.12214026,Sm3Y2Ho2Tm5_gen_10130_relaxed__1,6.428571428571429,2.610809554642438
CrystalLLM-with-sg,formula_Sr3CaN2_gen_2108_relaxed__1_relaxed.cif,-0.00197142,-1.4055387899571974e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3CaN2_gen_2108_relaxed__1_relaxed.cif,-0.65718645,Sr3CaN2_gen_2108_relaxed__1,2.5,1.707825127659933
CrystalLLM-with-sg,formula_SnSbCl7_gen_1658_relaxed__1_relaxed.cif,1.0023,-1.309518173773515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnSbCl7_gen_1658_relaxed__1_relaxed.cif,-1.3105841,SnSbCl7_gen_1658_relaxed__1,1.6666666666666667,0.74535599249993
CrystalLLM-with-sg,formula_Sc5Tl2Co2Cu_gen_3689_relaxed__1_relaxed.cif,-0.0012125075,-4.1446236473808975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5Tl2Co2Cu_gen_3689_relaxed__1_relaxed.cif,0.8563936,Sc5Tl2Co2Cu_gen_3689_relaxed__1,2.8,0.7483314773547883
CrystalLLM-with-sg,formula_SrCaCl4_gen_7307_relaxed__1_relaxed.cif,0.9972749,-1.2750869508648033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCaCl4_gen_7307_relaxed__1_relaxed.cif,-2.1398087,SrCaCl4_gen_7307_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_SiAg3Te4_gen_11335_relaxed__1_relaxed.cif,0.002128236,-0.3310864116745367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiAg3Te4_gen_11335_relaxed__1_relaxed.cif,-0.22503075,SiAg3Te4_gen_11335_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_SrCdGa2_gen_5055_relaxed__1_relaxed.cif,-0.0019404031,5.9148698208224513e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCdGa2_gen_5055_relaxed__1_relaxed.cif,-0.40156162,SrCdGa2_gen_5055_relaxed__1,6.0,2.9154759474226504
CrystalLLM-with-sg,formula_Sr3Ca(LaTe3)2_gen_11088_relaxed__1_relaxed.cif,-0.00087231025,-3.5787851462549467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Ca(LaTe3)2_gen_11088_relaxed__1_relaxed.cif,-1.2549968,Sr3Ca(LaTe3)2_gen_11088_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_ScBr4_gen_4673_relaxed__1_relaxed.cif,0.99780273,-2.1894657472116417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScBr4_gen_4673_relaxed__1_relaxed.cif,-1.8973088,ScBr4_gen_4673_relaxed__1,2.0,1.5491933384829668
CrystalLLM-with-sg,formula_Sm3Ag2Hg_gen_5162_relaxed__1_relaxed.cif,0.0006907135,-0.0205705040470842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Ag2Hg_gen_5162_relaxed__1_relaxed.cif,-0.34759158,Sm3Ag2Hg_gen_5162_relaxed__1,5.818181818181818,1.526623238522424
CrystalLLM-with-sg,formula_Ta2Zn_gen_1277_relaxed__1_relaxed.cif,-0.0009826757,-1.178975285699855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2Zn_gen_1277_relaxed__1_relaxed.cif,-0.0773414,Ta2Zn_gen_1277_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_SmAgHSe_gen_10624_relaxed__1_relaxed.cif,0.9998913,-1.0974430303560534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmAgHSe_gen_10624_relaxed__1_relaxed.cif,-1.040447,SmAgHSe_gen_10624_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_SrMgTl_gen_5020_relaxed__1_relaxed.cif,-0.0011352785,-0.0972327101649797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrMgTl_gen_5020_relaxed__1_relaxed.cif,-0.2493891,SrMgTl_gen_5020_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Sc6Hg2AsC_gen_1961_relaxed__1_relaxed.cif,-0.00045587867,-0.4951105144579133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc6Hg2AsC_gen_1961_relaxed__1_relaxed.cif,-0.5654501,Sc6Hg2AsC_gen_1961_relaxed__1,3.4444444444444446,2.543449587168799
CrystalLLM-with-sg,formula_Sm3ErPb2_gen_10309_relaxed__1_relaxed.cif,8.016825e-05,-1.045007951641645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3ErPb2_gen_10309_relaxed__1_relaxed.cif,-0.073905766,Sm3ErPb2_gen_10309_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_SrPr3CuAg3S8_gen_2594_relaxed__1_relaxed.cif,1.0007546,-0.0710388594289172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPr3CuAg3S8_gen_2594_relaxed__1_relaxed.cif,-1.5406411,SrPr3CuAg3S8_gen_2594_relaxed__1,3.066666666666667,1.8427033281447003
CrystalLLM-with-sg,formula_ScSi2Ir2Pd_gen_1672_relaxed__1_relaxed.cif,0.000326965,-2.011651837141172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScSi2Ir2Pd_gen_1672_relaxed__1_relaxed.cif,-0.8843372,ScSi2Ir2Pd_gen_1672_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-with-sg,formula_Sr2Zn2Pd_gen_8455_relaxed__1_relaxed.cif,-0.001174584,-0.0609252476497658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Zn2Pd_gen_8455_relaxed__1_relaxed.cif,-0.45442203,Sr2Zn2Pd_gen_8455_relaxed__1,5.0,3.286335345030997
CrystalLLM-with-sg,formula_Ta2RhAu_gen_1234_relaxed__1_relaxed.cif,0.00035253912,-2.9318278649097733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2RhAu_gen_1234_relaxed__1_relaxed.cif,-0.09663348,Ta2RhAu_gen_1234_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Sm4OsBr5_gen_9169_relaxed__1_relaxed.cif,4.3984503e-05,-1.2890304476858951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4OsBr5_gen_9169_relaxed__1_relaxed.cif,-1.0373093,Sm4OsBr5_gen_9169_relaxed__1,2.0,1.118033988749895
CrystalLLM-with-sg,formula_Ta4Mo3_gen_1018_relaxed__1_relaxed.cif,0.00023012981,-3.136403250566309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta4Mo3_gen_1018_relaxed__1_relaxed.cif,0.7843385,Ta4Mo3_gen_1018_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Sm4DyHo2MgTe10_gen_1373_relaxed__1_relaxed.cif,0.99974453,-0.0071565521196581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4DyHo2MgTe10_gen_1373_relaxed__1_relaxed.cif,-1.3318691,Sm4DyHo2MgTe10_gen_1373_relaxed__1,3.5,2.091650066335189
CrystalLLM-with-sg,formula_SmDy3H8_gen_939_relaxed__1_relaxed.cif,0.0007174164,-0.0643174382690451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy3H8_gen_939_relaxed__1_relaxed.cif,-0.7886834,SmDy3H8_gen_939_relaxed__1,5.0,1.9364916731037085
CrystalLLM-with-sg,formula_SrZnCuRh_gen_1068_relaxed__1_relaxed.cif,-0.0019080862,-2.5138657177398493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrZnCuRh_gen_1068_relaxed__1_relaxed.cif,-0.088109344,SrZnCuRh_gen_1068_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_SmVSi_gen_4891_relaxed__1_relaxed.cif,-0.00024567544,4.342518041186303e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmVSi_gen_4891_relaxed__1_relaxed.cif,-0.5352633,SmVSi_gen_4891_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_SrMgH4_gen_11826_relaxed__1_relaxed.cif,0.9981246,-16.95633481864726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrMgH4_gen_11826_relaxed__1_relaxed.cif,-0.3932662,SrMgH4_gen_11826_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_SrRh3_gen_7135_relaxed__1_relaxed.cif,-0.0023049563,-1.3229630003546131,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrRh3_gen_7135_relaxed__1_relaxed.cif,-0.2533267,SrRh3_gen_7135_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Sr(Li2Ga)2_gen_3399_relaxed__1_relaxed.cif,-0.0031458065,-1.7574115530228354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(Li2Ga)2_gen_3399_relaxed__1_relaxed.cif,-0.19577493,Sr(Li2Ga)2_gen_3399_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm2Ho5TmTl4_gen_4475_relaxed__1_relaxed.cif,-3.001839e-05,-1.3921461187091717,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Ho5TmTl4_gen_4475_relaxed__1_relaxed.cif,-0.31295946,Sm2Ho5TmTl4_gen_4475_relaxed__1,4.416666666666667,1.9346977943739834
CrystalLLM-with-sg,formula_Sc4AlGe3_gen_217_relaxed__1_relaxed.cif,-0.0005229153,-1.5064117934264637e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc4AlGe3_gen_217_relaxed__1_relaxed.cif,-0.56462526,Sc4AlGe3_gen_217_relaxed__1,6.0,1.632993161855452
CrystalLLM-with-sg,formula_SnH2PbBr8_gen_10271_relaxed__1_relaxed.cif,1.0001864,-0.0840155133472709,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnH2PbBr8_gen_10271_relaxed__1_relaxed.cif,-0.93006206,SnH2PbBr8_gen_10271_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-with-sg,formula_SrPrMg2_gen_10800_relaxed__1_relaxed.cif,-0.00082982704,-9.33957138566888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPrMg2_gen_10800_relaxed__1_relaxed.cif,-0.0029353648,SrPrMg2_gen_10800_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Sr9Ge2Pd7I2_gen_8991_relaxed__1_relaxed.cif,0.0003504455,-0.5116557182057536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr9Ge2Pd7I2_gen_8991_relaxed__1_relaxed.cif,-0.69651556,Sr9Ge2Pd7I2_gen_8991_relaxed__1,3.588235294117647,1.6109486985446062
CrystalLLM-with-sg,formula_Sm8DyIn2_gen_3417_relaxed__1_relaxed.cif,0.00014220923,-0.0299793291416801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm8DyIn2_gen_3417_relaxed__1_relaxed.cif,-0.31558985,Sm8DyIn2_gen_3417_relaxed__1,10.0,1.247219128924647
CrystalLLM-with-sg,formula_Sm4Nb3WN10_gen_4572_relaxed__1_relaxed.cif,0.0008610375,-1.296749010276842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Nb3WN10_gen_4572_relaxed__1_relaxed.cif,-0.85679483,Sm4Nb3WN10_gen_4572_relaxed__1,2.5454545454545454,1.3047909176733932
CrystalLLM-with-sg,formula_SeBrF8_gen_6185_relaxed__1_relaxed.cif,1.0014538,-0.6837388951904101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SeBrF8_gen_6185_relaxed__1_relaxed.cif,-1.7316598,SeBrF8_gen_6185_relaxed__1,1.6,1.4966629547095767
CrystalLLM-with-sg,formula_Sm2SiC_gen_1037_relaxed__1_relaxed.cif,-0.0005002506,-1.771174494927497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2SiC_gen_1037_relaxed__1_relaxed.cif,-0.48270392,Sm2SiC_gen_1037_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_Sr2Ge2BRh2_gen_5376_relaxed__1_relaxed.cif,-0.0017568171,-6.42509703488753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Ge2BRh2_gen_5376_relaxed__1_relaxed.cif,0.027199075,Sr2Ge2BRh2_gen_5376_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr(PdPb)2_gen_2575_relaxed__1_relaxed.cif,-0.00045078248,7.352213011697355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(PdPb)2_gen_2575_relaxed__1_relaxed.cif,-0.47907794,Sr(PdPb)2_gen_2575_relaxed__1,4.4,1.4966629547095764
CrystalLLM-with-sg,formula_SiIr_gen_10633_relaxed__1_relaxed.cif,0.0017227456,-0.7038941253911881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiIr_gen_10633_relaxed__1_relaxed.cif,-0.6450844,SiIr_gen_10633_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr5Mn2Sn7Rh6_gen_9391_relaxed__1_relaxed.cif,-0.00030587614,-0.0357260426575342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr5Mn2Sn7Rh6_gen_9391_relaxed__1_relaxed.cif,-0.44044563,Sr5Mn2Sn7Rh6_gen_9391_relaxed__1,4.388888888888889,1.4582671942674095
CrystalLLM-with-sg,formula_SrLi(NiP)2_gen_649_relaxed__1_relaxed.cif,-0.00035726652,-1.386017462659545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi(NiP)2_gen_649_relaxed__1_relaxed.cif,-0.7847035,SrLi(NiP)2_gen_649_relaxed__1,6.666666666666667,2.6874192494328497
CrystalLLM-with-sg,formula_SmFeB2Os_gen_1196_relaxed__1_relaxed.cif,-0.0020589232,-6.124161536546206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmFeB2Os_gen_1196_relaxed__1_relaxed.cif,0.10698575,SmFeB2Os_gen_1196_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_SrEuZn2_gen_1673_relaxed__1_relaxed.cif,-0.0021869838,-1.0644930981358036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrEuZn2_gen_1673_relaxed__1_relaxed.cif,-0.19222431,SrEuZn2_gen_1673_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Sm2Y2Pb2C_gen_3340_relaxed__1_relaxed.cif,0.000716608,-6.741408789007015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Y2Pb2C_gen_3340_relaxed__1_relaxed.cif,1.3262697,Sm2Y2Pb2C_gen_3340_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Sc3TaCo2_gen_1910_relaxed__1_relaxed.cif,-0.0011668354,-3.578526348253189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc3TaCo2_gen_1910_relaxed__1_relaxed.cif,-0.24917722,Sc3TaCo2_gen_1910_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SmYErSc_gen_1369_relaxed__1_relaxed.cif,-0.00070951506,-2.432104541384925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmYErSc_gen_1369_relaxed__1_relaxed.cif,0.0148591995,SmYErSc_gen_1369_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TaMn(SbSe2)6_gen_1892_relaxed__1_relaxed.cif,0.9968842,-0.0459730601984221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaMn(SbSe2)6_gen_1892_relaxed__1_relaxed.cif,-0.67206776,TaMn(SbSe2)6_gen_1892_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_SrCuSi2Pd_gen_8992_relaxed__1_relaxed.cif,-0.001085706,-3.1880256646092007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCuSi2Pd_gen_8992_relaxed__1_relaxed.cif,-0.27165273,SrCuSi2Pd_gen_8992_relaxed__1,2.6666666666666665,1.3743685418725535
CrystalLLM-with-sg,formula_Ta2InRh_gen_3559_relaxed__1_relaxed.cif,-0.00055555627,-2.3257444142146286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2InRh_gen_3559_relaxed__1_relaxed.cif,-0.21351016,Ta2InRh_gen_3559_relaxed__1,4.75,3.766629793329841
CrystalLLM-with-sg,formula_Sr10Al3Ga5_gen_5994_relaxed__1_relaxed.cif,-0.0009321198,-0.1022346764589167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr10Al3Ga5_gen_5994_relaxed__1_relaxed.cif,-0.3573461,Sr10Al3Ga5_gen_5994_relaxed__1,3.2,1.5577761927397231
CrystalLLM-with-sg,formula_Sm3Dy7Er2_gen_3164_relaxed__1_relaxed.cif,-0.0007199794,-1.7610923788911037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Dy7Er2_gen_3164_relaxed__1_relaxed.cif,0.0341077,Sm3Dy7Er2_gen_3164_relaxed__1,7.428571428571429,2.2587697572631282
CrystalLLM-with-sg,formula_SrPr(MgIn)2_gen_5112_relaxed__1_relaxed.cif,-0.0011479706,-8.385784113631828e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPr(MgIn)2_gen_5112_relaxed__1_relaxed.cif,-0.36248565,SrPr(MgIn)2_gen_5112_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_SmPd8Pb5_gen_4182_relaxed__1_relaxed.cif,-0.00065484643,-0.272824983960647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmPd8Pb5_gen_4182_relaxed__1_relaxed.cif,-0.45121852,SmPd8Pb5_gen_4182_relaxed__1,8.545454545454545,1.4373989364401722
CrystalLLM-with-sg,formula_Sr2Pb_gen_8452_relaxed__1_relaxed.cif,-0.0013760552,-1.6822429439305278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Pb_gen_8452_relaxed__1_relaxed.cif,-0.5246992,Sr2Pb_gen_8452_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_SiNiRh_gen_7742_relaxed__1_relaxed.cif,-0.000275407,-1.2286440156957148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiNiRh_gen_7742_relaxed__1_relaxed.cif,-0.60928214,SiNiRh_gen_7742_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Sr2SnPdO6_gen_482_relaxed__1_relaxed.cif,0.0012845062,-7.045444838707843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2SnPdO6_gen_482_relaxed__1_relaxed.cif,-2.206836,Sr2SnPdO6_gen_482_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Sc8Zn2Cd_gen_6135_relaxed__1_relaxed.cif,-0.002147384,-1.140124157060122e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc8Zn2Cd_gen_6135_relaxed__1_relaxed.cif,-0.17672947,Sc8Zn2Cd_gen_6135_relaxed__1,5.636363636363637,2.869042516010818
CrystalLLM-with-sg,formula_SrZn2_gen_4513_relaxed__1_relaxed.cif,-0.002568774,-0.6941708108224124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrZn2_gen_4513_relaxed__1_relaxed.cif,-0.25368363,SrZn2_gen_4513_relaxed__1,8.333333333333334,5.467073155618908
CrystalLLM-with-sg,formula_SrEuTiMnO6_gen_6386_relaxed__1_relaxed.cif,-0.0019179806,-3.984415757759429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrEuTiMnO6_gen_6386_relaxed__1_relaxed.cif,-3.0966847,SrEuTiMnO6_gen_6386_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Sc5Ga_gen_5943_relaxed__1_relaxed.cif,-0.00072223693,-3.654367106409302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5Ga_gen_5943_relaxed__1_relaxed.cif,-0.07010405,Sc5Ga_gen_5943_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_SrLiCa2_gen_11059_relaxed__1_relaxed.cif,-0.004022002,-4.786465727806274e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiCa2_gen_11059_relaxed__1_relaxed.cif,0.012373775,SrLiCa2_gen_11059_relaxed__1,2.75,2.0463381929681126
CrystalLLM-with-sg,formula_SmSiPt3_gen_1980_relaxed__1_relaxed.cif,-0.00018857047,-4.334771375606377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmSiPt3_gen_1980_relaxed__1_relaxed.cif,-1.0088952,SmSiPt3_gen_1980_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_SmInAg_gen_151_relaxed__1_relaxed.cif,0.00013055652,-1.4219527069107392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmInAg_gen_151_relaxed__1_relaxed.cif,-0.38258916,SmInAg_gen_151_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_SmMg2Ir_gen_11288_relaxed__1_relaxed.cif,6.9294125e-05,-0.4181911657149375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmMg2Ir_gen_11288_relaxed__1_relaxed.cif,-0.44380146,SmMg2Ir_gen_11288_relaxed__1,3.5,2.179449471770337
CrystalLLM-with-sg,formula_SrErMgTl_gen_4780_relaxed__1_relaxed.cif,-0.0013397448,-4.8832063569163855e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrErMgTl_gen_4780_relaxed__1_relaxed.cif,-0.3801375,SrErMgTl_gen_4780_relaxed__1,9.5,1.5
CrystalLLM-with-sg,formula_SrSn3_gen_6251_relaxed__1_relaxed.cif,-0.00023453683,-1.8411285535884776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSn3_gen_6251_relaxed__1_relaxed.cif,-0.34730476,SrSn3_gen_6251_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_SrTlHgPb_gen_6714_relaxed__1_relaxed.cif,0.00011176616,-1.5296071341011352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTlHgPb_gen_6714_relaxed__1_relaxed.cif,-0.2837637,SrTlHgPb_gen_6714_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm5CdHg3_gen_6270_relaxed__1_relaxed.cif,-0.0017068647,-6.74297477069696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5CdHg3_gen_6270_relaxed__1_relaxed.cif,-0.37001124,Sm5CdHg3_gen_6270_relaxed__1,9.333333333333334,2.6246692913372702
CrystalLLM-with-sg,formula_Sm2NiP_gen_8208_relaxed__1_relaxed.cif,-0.0005793758,-0.1453513382111402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2NiP_gen_8208_relaxed__1_relaxed.cif,-1.173872,Sm2NiP_gen_8208_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Sr3Li_gen_11051_relaxed__1_relaxed.cif,-0.003555499,-3.894618604599927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Li_gen_11051_relaxed__1_relaxed.cif,0.084336594,Sr3Li_gen_11051_relaxed__1,4.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_Sm3Nb3S8_gen_7965_relaxed__1_relaxed.cif,0.006702341,-3.55083636741422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Nb3S8_gen_7965_relaxed__1_relaxed.cif,-2.0796096,Sm3Nb3S8_gen_7965_relaxed__1,2.6666666666666665,1.1055415967851334
CrystalLLM-with-sg,formula_SmPd3_gen_8584_relaxed__1_relaxed.cif,-0.00010410324,5.3783851689501617e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmPd3_gen_8584_relaxed__1_relaxed.cif,-0.84126246,SmPd3_gen_8584_relaxed__1,11.0,0.7071067811865476
CrystalLLM-with-sg,formula_Sr4Ag3Sb_gen_8673_relaxed__1_relaxed.cif,-0.0008691251,-3.088108218779926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Ag3Sb_gen_8673_relaxed__1_relaxed.cif,-0.54090875,Sr4Ag3Sb_gen_8673_relaxed__1,5.25,2.8613807855648994
CrystalLLM-with-sg,formula_SmHoPdS3_gen_2121_relaxed__1_relaxed.cif,0.9996034,-8.116904137245537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmHoPdS3_gen_2121_relaxed__1_relaxed.cif,-1.1816081,SmHoPdS3_gen_2121_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_SmCrO4_gen_10356_relaxed__1_relaxed.cif,0.00021290779,-9.681618389999478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmCrO4_gen_10356_relaxed__1_relaxed.cif,-2.4570246,SmCrO4_gen_10356_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_SmDy2(ErP2)3_gen_8417_relaxed__1_relaxed.cif,-0.00032500178,-3.643351757781213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy2(ErP2)3_gen_8417_relaxed__1_relaxed.cif,-1.1943879,SmDy2(ErP2)3_gen_8417_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Sm2NiAu_gen_3227_relaxed__1_relaxed.cif,-0.00087581575,-0.6998759601723362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2NiAu_gen_3227_relaxed__1_relaxed.cif,-0.5377544,Sm2NiAu_gen_3227_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm2AlNi7_gen_2154_relaxed__1_relaxed.cif,-0.000719063,-1.8780223601440105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2AlNi7_gen_2154_relaxed__1_relaxed.cif,-0.3213221,Sm2AlNi7_gen_2154_relaxed__1,4.571428571428571,2.3211538298959886
CrystalLLM-with-sg,formula_SrCaCuRh_gen_4401_relaxed__1_relaxed.cif,-0.0018793344,-0.6418817082861993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCaCuRh_gen_4401_relaxed__1_relaxed.cif,-0.26883897,SrCaCuRh_gen_4401_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Sr2GaPH_gen_10418_relaxed__1_relaxed.cif,0.999835,-1.881027645991291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2GaPH_gen_10418_relaxed__1_relaxed.cif,-0.8207513,Sr2GaPH_gen_10418_relaxed__1,1.4,0.8
CrystalLLM-with-sg,formula_SrIn_gen_11194_relaxed__1_relaxed.cif,-0.0011456236,-6.177135222870122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrIn_gen_11194_relaxed__1_relaxed.cif,-0.4066342,SrIn_gen_11194_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm5Y2Er7_gen_2491_relaxed__1_relaxed.cif,-0.00065204874,-0.3962642933791947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Y2Er7_gen_2491_relaxed__1_relaxed.cif,0.020704463,Sm5Y2Er7_gen_2491_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_SrBi(PdO3)2_gen_8451_relaxed__1_relaxed.cif,-0.004255902,-15.23015735342927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrBi(PdO3)2_gen_8451_relaxed__1_relaxed.cif,-0.33818763,SrBi(PdO3)2_gen_8451_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_ScGaBiSbO8_gen_9573_relaxed__1_relaxed.cif,0.009753048,-1.917066514133201,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScGaBiSbO8_gen_9573_relaxed__1_relaxed.cif,-2.9682825,ScGaBiSbO8_gen_9573_relaxed__1,4.571428571428571,1.9166296949998196
CrystalLLM-with-sg,formula_SnHg2As_gen_10053_relaxed__1_relaxed.cif,-0.0027177222,-0.6011250873888506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnHg2As_gen_10053_relaxed__1_relaxed.cif,0.023653805,SnHg2As_gen_10053_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_SrCa4Cd5_gen_7778_relaxed__1_relaxed.cif,-0.0011945963,-1.4392517717033424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCa4Cd5_gen_7778_relaxed__1_relaxed.cif,-0.29375917,SrCa4Cd5_gen_7778_relaxed__1,6.4,2.615339366124404
CrystalLLM-with-sg,formula_Sr2BiAu2_gen_10226_relaxed__1_relaxed.cif,0.0023779236,-1.736688179111468,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2BiAu2_gen_10226_relaxed__1_relaxed.cif,-0.71282613,Sr2BiAu2_gen_10226_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Se_gen_3543_relaxed__1_relaxed.cif,1.0008926,-2.7587595083448853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Se_gen_3543_relaxed__1_relaxed.cif,-0.38115335,Se_gen_3543_relaxed__1,1.7142857142857142,0.45175395145262565
CrystalLLM-with-sg,formula_Sm3(DyHg)2_gen_10570_relaxed__1_relaxed.cif,-0.0016294457,-0.3889424803443816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3(DyHg)2_gen_10570_relaxed__1_relaxed.cif,-0.37328,Sm3(DyHg)2_gen_10570_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Sm6Sn2Te_gen_6344_relaxed__1_relaxed.cif,0.00021193922,-0.1199440006681553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6Sn2Te_gen_6344_relaxed__1_relaxed.cif,-0.8923899,Sm6Sn2Te_gen_6344_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Sm3Ga4Pd_gen_4133_relaxed__1_relaxed.cif,-0.00039818138,-0.9549962813748152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Ga4Pd_gen_4133_relaxed__1_relaxed.cif,-0.76096845,Sm3Ga4Pd_gen_4133_relaxed__1,4.6,3.5552777669262356
CrystalLLM-with-sg,formula_SiSbPd4_gen_11594_relaxed__1_relaxed.cif,-0.00055997074,-0.8645025093166763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiSbPd4_gen_11594_relaxed__1_relaxed.cif,-0.60114115,SiSbPd4_gen_11594_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_Ta2S4I5_gen_1848_relaxed__1_relaxed.cif,0.99866605,-0.1484621067271291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2S4I5_gen_1848_relaxed__1_relaxed.cif,-0.9872098,Ta2S4I5_gen_1848_relaxed__1,2.0,0.6324555320336759
CrystalLLM-with-sg,formula_Sc4AsS3_gen_11621_relaxed__1_relaxed.cif,-0.0023170747,-1.576421681632504e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc4AsS3_gen_11621_relaxed__1_relaxed.cif,-0.9483701,Sc4AsS3_gen_11621_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Sm4Zn_gen_726_relaxed__1_relaxed.cif,-0.00037821755,-0.1385534947744383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Zn_gen_726_relaxed__1_relaxed.cif,-0.17202382,Sm4Zn_gen_726_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_Sr2Bi2ClO5_gen_7583_relaxed__1_relaxed.cif,1.0006087,-2.9091872092727704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Bi2ClO5_gen_7583_relaxed__1_relaxed.cif,-2.0678372,Sr2Bi2ClO5_gen_7583_relaxed__1,2.909090909090909,1.729663417312768
CrystalLLM-with-sg,formula_Sm2AlZn3Au4_gen_5525_relaxed__1_relaxed.cif,-0.00043183938,-0.4243365772263594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2AlZn3Au4_gen_5525_relaxed__1_relaxed.cif,-0.6285792,Sm2AlZn3Au4_gen_5525_relaxed__1,5.555555555555555,2.4088314876309775
CrystalLLM-with-sg,formula_Sr3La3DyS8_gen_7954_relaxed__1_relaxed.cif,-0.0006043948,-2.574056087686443e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3La3DyS8_gen_7954_relaxed__1_relaxed.cif,-2.329105,Sr3La3DyS8_gen_7954_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SmEr2AlPd4_gen_1932_relaxed__1_relaxed.cif,-0.00031144172,-1.0931574431007485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmEr2AlPd4_gen_1932_relaxed__1_relaxed.cif,-0.7463089,SmEr2AlPd4_gen_1932_relaxed__1,4.0,2.70801280154532
CrystalLLM-with-sg,formula_ScTiN2_gen_6859_relaxed__1_relaxed.cif,-0.00039248914,-9.092778158608418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTiN2_gen_6859_relaxed__1_relaxed.cif,-1.1933283,ScTiN2_gen_6859_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_ScZnPS_gen_2199_relaxed__1_relaxed.cif,1.0010799,-1.538703762545984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScZnPS_gen_2199_relaxed__1_relaxed.cif,-1.1416705,ScZnPS_gen_2199_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_Ta2IrOs_gen_9848_relaxed__1_relaxed.cif,0.00042456016,-3.52981858876804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2IrOs_gen_9848_relaxed__1_relaxed.cif,-0.5139098,Ta2IrOs_gen_9848_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Sr4Hg5Ir_gen_6647_relaxed__1_relaxed.cif,-0.0006712824,-0.0649929176283669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Hg5Ir_gen_6647_relaxed__1_relaxed.cif,-0.44371662,Sr4Hg5Ir_gen_6647_relaxed__1,3.727272727272727,2.0928844424038795
CrystalLLM-with-sg,formula_Sr3La2DyTe6_gen_7807_relaxed__1_relaxed.cif,0.99540067,-2.8816370647220086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3La2DyTe6_gen_7807_relaxed__1_relaxed.cif,-1.3430679,Sr3La2DyTe6_gen_7807_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_Sm5Dy2Er3Sc2_gen_298_relaxed__1_relaxed.cif,-0.0006994158,-0.3615038698059953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Dy2Er3Sc2_gen_298_relaxed__1_relaxed.cif,0.01995109,Sm5Dy2Er3Sc2_gen_298_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm2Ge_gen_9597_relaxed__1_relaxed.cif,-0.0003810823,-9.00219722879635e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Ge_gen_9597_relaxed__1_relaxed.cif,-0.6312044,Sm2Ge_gen_9597_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Sr2YTaO6_gen_3545_relaxed__1_relaxed.cif,1.0004706,-8.81727248030993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2YTaO6_gen_3545_relaxed__1_relaxed.cif,-3.3838677,Sr2YTaO6_gen_3545_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_Sc3Pt_gen_5979_relaxed__1_relaxed.cif,-0.0002693534,-1.7230473955244463,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc3Pt_gen_5979_relaxed__1_relaxed.cif,-0.68929756,Sc3Pt_gen_5979_relaxed__1,3.5,2.29128784747792
CrystalLLM-with-sg,formula_SmCuSn_gen_7794_relaxed__1_relaxed.cif,0.00059597194,-0.5254894725214655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmCuSn_gen_7794_relaxed__1_relaxed.cif,-0.55969584,SmCuSn_gen_7794_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_SmZnHg_gen_2451_relaxed__1_relaxed.cif,-0.0017957464,-8.423735622585761e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmZnHg_gen_2451_relaxed__1_relaxed.cif,-0.41373274,SmZnHg_gen_2451_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_ScV5O10_gen_57_relaxed__1_relaxed.cif,0.99889696,-2.211127777126827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScV5O10_gen_57_relaxed__1_relaxed.cif,-2.6297543,ScV5O10_gen_57_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Sm3Te4_gen_1365_relaxed__1_relaxed.cif,-0.00042122975,-1.005225149619753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Te4_gen_1365_relaxed__1_relaxed.cif,-2.5137799,Sm3Te4_gen_1365_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_SmTl2Ag2BiS6_gen_11542_relaxed__1_relaxed.cif,1.0000979,-2.0620497652044034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmTl2Ag2BiS6_gen_11542_relaxed__1_relaxed.cif,-0.8362316,SmTl2Ag2BiS6_gen_11542_relaxed__1,3.5384615384615383,1.0088366960464616
CrystalLLM-with-sg,formula_Sn2BHPt6_gen_10941_relaxed__1_relaxed.cif,-0.00066143274,-0.0434351151216181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn2BHPt6_gen_10941_relaxed__1_relaxed.cif,-0.3594728,Sn2BHPt6_gen_10941_relaxed__1,2.7777777777777777,3.154459903684087
CrystalLLM-with-sg,formula_SrGe2Ir3_gen_534_relaxed__1_relaxed.cif,0.0004271865,-1.0825531419194669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGe2Ir3_gen_534_relaxed__1_relaxed.cif,-0.49915656,SrGe2Ir3_gen_534_relaxed__1,7.0,5.0
CrystalLLM-with-sg,formula_Sm2HoCd2_gen_7875_relaxed__1_relaxed.cif,-0.00025396794,-0.0212808599579234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2HoCd2_gen_7875_relaxed__1_relaxed.cif,-0.18350756,Sm2HoCd2_gen_7875_relaxed__1,5.6,4.758150901348127
CrystalLLM-with-sg,formula_TaMnRe2_gen_2679_relaxed__1_relaxed.cif,9.132549e-05,-4.978632067350572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaMnRe2_gen_2679_relaxed__1_relaxed.cif,0.69910264,TaMnRe2_gen_2679_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_SrCaLaBi3_gen_3528_relaxed__1_relaxed.cif,-0.0009092316,-0.0529457116888071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCaLaBi3_gen_3528_relaxed__1_relaxed.cif,-0.76769745,SrCaLaBi3_gen_3528_relaxed__1,6.166666666666667,1.4624940645653537
CrystalLLM-with-sg,formula_Sr2Pd2Pb_gen_8460_relaxed__1_relaxed.cif,-0.0009131655,-0.5739125118654749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Pd2Pb_gen_8460_relaxed__1_relaxed.cif,-0.62792075,Sr2Pd2Pb_gen_8460_relaxed__1,3.6,2.2449944320643644
CrystalLLM-with-sg,formula_SmY2H_gen_376_relaxed__1_relaxed.cif,-0.0007203892,-6.530813768239965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmY2H_gen_376_relaxed__1_relaxed.cif,-0.74289775,SmY2H_gen_376_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_SiHgAu2_gen_810_relaxed__1_relaxed.cif,0.00033525005,-0.9246963112910664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiHgAu2_gen_810_relaxed__1_relaxed.cif,0.24524823,SiHgAu2_gen_810_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_SrLaTlIn_gen_4619_relaxed__1_relaxed.cif,-0.0009216964,-0.4962904163465232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLaTlIn_gen_4619_relaxed__1_relaxed.cif,-0.3939587,SrLaTlIn_gen_4619_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_ScCoNiSn_gen_9417_relaxed__1_relaxed.cif,-0.0013174266,-3.810680359498951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCoNiSn_gen_9417_relaxed__1_relaxed.cif,0.28274322,ScCoNiSn_gen_9417_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm13YAl4_gen_599_relaxed__1_relaxed.cif,0.00030321628,-0.040468331646732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm13YAl4_gen_599_relaxed__1_relaxed.cif,-0.4454312,Sm13YAl4_gen_599_relaxed__1,6.0,3.763863263545405
CrystalLLM-with-sg,formula_SiAg2_gen_8302_relaxed__1_relaxed.cif,0.00011197105,-4.744023997132073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiAg2_gen_8302_relaxed__1_relaxed.cif,0.21352091,SiAg2_gen_8302_relaxed__1,6.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_SrMnP2Ir_gen_4970_relaxed__1_relaxed.cif,-0.0008100569,-3.1593895210722014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrMnP2Ir_gen_4970_relaxed__1_relaxed.cif,-0.30854607,SrMnP2Ir_gen_4970_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_Sm4H3Br5_gen_4996_relaxed__1_relaxed.cif,0.00024563447,-3.077047966230155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4H3Br5_gen_4996_relaxed__1_relaxed.cif,-1.5360953,Sm4H3Br5_gen_4996_relaxed__1,2.25,1.0897247358851685
CrystalLLM-with-sg,formula_SrGe2RuRh_gen_1736_relaxed__1_relaxed.cif,-0.00032760203,-3.6952278679838577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGe2RuRh_gen_1736_relaxed__1_relaxed.cif,-0.038106352,SrGe2RuRh_gen_1736_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_Sr4TlCd2Hg_gen_828_relaxed__1_relaxed.cif,-0.001859948,-1.6459808280974516e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4TlCd2Hg_gen_828_relaxed__1_relaxed.cif,-0.48231688,Sr4TlCd2Hg_gen_828_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SrCuH6Rh_gen_8627_relaxed__1_relaxed.cif,0.0010754056,-4.55257711619951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCuH6Rh_gen_8627_relaxed__1_relaxed.cif,-0.40645665,SrCuH6Rh_gen_8627_relaxed__1,4.0,3.265986323710904
CrystalLLM-with-sg,formula_SnBiSb3Te5_gen_671_relaxed__1_relaxed.cif,0.0013593324,-0.6761283768062539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBiSb3Te5_gen_671_relaxed__1_relaxed.cif,-0.06375277,SnBiSb3Te5_gen_671_relaxed__1,5.2,1.4696938456699071
CrystalLLM-with-sg,formula_SrAu2_gen_4897_relaxed__1_relaxed.cif,-0.0002155155,-5.010570597322715e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAu2_gen_4897_relaxed__1_relaxed.cif,-0.75744534,SrAu2_gen_4897_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_SrInSi_gen_7124_relaxed__1_relaxed.cif,-7.121265e-05,-0.0360086140942499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrInSi_gen_7124_relaxed__1_relaxed.cif,-0.29610586,SrInSi_gen_7124_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_Sr4Li2TlF11_gen_10163_relaxed__1_relaxed.cif,0.99952877,-0.4181618508998094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Li2TlF11_gen_10163_relaxed__1_relaxed.cif,-3.6366127,Sr4Li2TlF11_gen_10163_relaxed__1,2.3333333333333335,1.632993161855452
CrystalLLM-with-sg,formula_Sm2TmB2Rh5_gen_8838_relaxed__1_relaxed.cif,-0.000994347,-1.990359244159605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2TmB2Rh5_gen_8838_relaxed__1_relaxed.cif,-0.7314731,Sm2TmB2Rh5_gen_8838_relaxed__1,3.4,2.0591260281974
CrystalLLM-with-sg,formula_ScCd5_gen_10030_relaxed__1_relaxed.cif,-0.0018975437,-2.493962485011137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCd5_gen_10030_relaxed__1_relaxed.cif,-0.085672,ScCd5_gen_10030_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sn4Pd_gen_1400_relaxed__1_relaxed.cif,-0.0015542731,-2.081335226156046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn4Pd_gen_1400_relaxed__1_relaxed.cif,0.2963402,Sn4Pd_gen_1400_relaxed__1,2.6666666666666665,0.4714045207910317
CrystalLLM-with-sg,formula_Sm8Sb3Te4S_gen_6573_relaxed__1_relaxed.cif,-0.0005279109,-2.3536411633889145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm8Sb3Te4S_gen_6573_relaxed__1_relaxed.cif,-1.5406219,Sm8Sb3Te4S_gen_6573_relaxed__1,3.25,1.6393596310755
CrystalLLM-with-sg,formula_Sr2SbI_gen_10416_relaxed__1_relaxed.cif,1.0021145,-1.181625109812339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2SbI_gen_10416_relaxed__1_relaxed.cif,-1.4502666,Sr2SbI_gen_10416_relaxed__1,4.714285714285714,1.0301575072754254
CrystalLLM-with-sg,formula_TaIr2Pt_gen_9072_relaxed__1_relaxed.cif,-0.000718683,-1.4619750920238237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaIr2Pt_gen_9072_relaxed__1_relaxed.cif,-0.5435382,TaIr2Pt_gen_9072_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_SmInCuAg_gen_7809_relaxed__1_relaxed.cif,0.0003080517,-1.756149346996242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmInCuAg_gen_7809_relaxed__1_relaxed.cif,-0.13127096,SmInCuAg_gen_7809_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrLi2Ag_gen_8925_relaxed__1_relaxed.cif,-0.0008666329,-5.4660346408078536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi2Ag_gen_8925_relaxed__1_relaxed.cif,-0.2808624,SrLi2Ag_gen_8925_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr2AlZn_gen_2473_relaxed__1_relaxed.cif,-0.0013689138,-2.944932719980517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2AlZn_gen_2473_relaxed__1_relaxed.cif,-0.281592,Sr2AlZn_gen_2473_relaxed__1,4.5,0.8660254037844386
CrystalLLM-with-sg,formula_SrLi(PRh)2_gen_1986_relaxed__1_relaxed.cif,-0.0014414713,-1.1567034340575844e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi(PRh)2_gen_1986_relaxed__1_relaxed.cif,-0.9508743,SrLi(PRh)2_gen_1986_relaxed__1,6.666666666666667,2.68741924943285
CrystalLLM-with-sg,formula_Sn11Rh7_gen_8248_relaxed__1_relaxed.cif,0.00042743608,-5.3874087265745464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn11Rh7_gen_8248_relaxed__1_relaxed.cif,-0.4475021,Sn11Rh7_gen_8248_relaxed__1,5.75,0.4330127018922193
CrystalLLM-with-sg,formula_SmDyHg2_gen_11471_relaxed__1_relaxed.cif,-0.0019767582,-5.982374167707459e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDyHg2_gen_11471_relaxed__1_relaxed.cif,-0.4526132,SmDyHg2_gen_11471_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm4Rh3Au_gen_6176_relaxed__1_relaxed.cif,-0.0003364645,-0.8386782744129184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Rh3Au_gen_6176_relaxed__1_relaxed.cif,-0.5950093,Sm4Rh3Au_gen_6176_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Sm3Ga3Ge2Pd_gen_10117_relaxed__1_relaxed.cif,0.00030086562,3.8604559218046254e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Ga3Ge2Pd_gen_10117_relaxed__1_relaxed.cif,-0.7686629,Sm3Ga3Ge2Pd_gen_10117_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Sm2InAg2_gen_6012_relaxed__1_relaxed.cif,1.9770116e-05,-0.6608604781212496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2InAg2_gen_6012_relaxed__1_relaxed.cif,-0.37088186,Sm2InAg2_gen_6012_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_ScAlNi_gen_8450_relaxed__1_relaxed.cif,-0.000642959,-1.9446484315513668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScAlNi_gen_8450_relaxed__1_relaxed.cif,-0.6313056,ScAlNi_gen_8450_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ta3Nb3Si2_gen_316_relaxed__1_relaxed.cif,0.0005569421,-0.0338961412501909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3Nb3Si2_gen_316_relaxed__1_relaxed.cif,-0.5807998,Ta3Nb3Si2_gen_316_relaxed__1,6.133333333333334,1.4996295838935991
CrystalLLM-with-sg,formula_SmHo2Mg_gen_6676_relaxed__1_relaxed.cif,-0.00021940842,-3.0841293705914854,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmHo2Mg_gen_6676_relaxed__1_relaxed.cif,0.19830701,SmHo2Mg_gen_6676_relaxed__1,3.75,1.299038105676658
CrystalLLM-with-sg,formula_ScSnPdRu_gen_11278_relaxed__1_relaxed.cif,3.085658e-05,-1.5485712949075985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScSnPdRu_gen_11278_relaxed__1_relaxed.cif,-0.49813744,ScSnPdRu_gen_11278_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr2BiSb2_gen_11077_relaxed__1_relaxed.cif,0.0005219951,-0.7622375920440398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2BiSb2_gen_11077_relaxed__1_relaxed.cif,-0.824106,Sr2BiSb2_gen_11077_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Sc5PdPt4_gen_7699_relaxed__1_relaxed.cif,-0.00026459992,-3.782079697561827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5PdPt4_gen_7699_relaxed__1_relaxed.cif,-0.9915458,Sc5PdPt4_gen_7699_relaxed__1,4.6,0.66332495807108
CrystalLLM-with-sg,formula_SmScCuIr_gen_5066_relaxed__1_relaxed.cif,0.004908681,-3.501045392312573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmScCuIr_gen_5066_relaxed__1_relaxed.cif,0.42989364,SmScCuIr_gen_5066_relaxed__1,6.0,2.29128784747792
CrystalLLM-with-sg,formula_Sr2SbPt2_gen_11993_relaxed__1_relaxed.cif,9.641051e-05,-0.948063914488245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2SbPt2_gen_11993_relaxed__1_relaxed.cif,-0.8201271,Sr2SbPt2_gen_11993_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_Sm2MgAl4Rh3_gen_4558_relaxed__1_relaxed.cif,0.0003626123,-3.748434465735904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2MgAl4Rh3_gen_4558_relaxed__1_relaxed.cif,-0.7405374,Sm2MgAl4Rh3_gen_4558_relaxed__1,4.181818181818182,1.526623238522424
CrystalLLM-with-sg,formula_TaMo(PbO3)2_gen_5218_relaxed__1_relaxed.cif,0.99732864,-0.5585413777479651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaMo(PbO3)2_gen_5218_relaxed__1_relaxed.cif,-2.102987,TaMo(PbO3)2_gen_5218_relaxed__1,2.4,1.2806248474865698
CrystalLLM-with-sg,formula_Sm2I7_gen_1666_relaxed__1_relaxed.cif,0.0018390268,-0.1547073824428956,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2I7_gen_1666_relaxed__1_relaxed.cif,-1.5935984,Sm2I7_gen_1666_relaxed__1,2.6666666666666665,1.8257418583505538
CrystalLLM-with-sg,formula_Se7S4_gen_6998_relaxed__1_relaxed.cif,1.0011611,-0.3593907269799102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Se7S4_gen_6998_relaxed__1_relaxed.cif,-0.4032647,Se7S4_gen_6998_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Ta7(FeMo)2_gen_8937_relaxed__1_relaxed.cif,0.0006748177,-0.0239187205958408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta7(FeMo)2_gen_8937_relaxed__1_relaxed.cif,-0.15690225,Ta7(FeMo)2_gen_8937_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm2MgZn2Pd5_gen_1606_relaxed__1_relaxed.cif,-0.0008778013,-0.9129384317031674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2MgZn2Pd5_gen_1606_relaxed__1_relaxed.cif,-0.75395584,Sm2MgZn2Pd5_gen_1606_relaxed__1,6.857142857142857,2.356060357495806
CrystalLLM-with-sg,formula_ScMnTe4_gen_10027_relaxed__1_relaxed.cif,0.9993677,-0.1097899111976607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScMnTe4_gen_10027_relaxed__1_relaxed.cif,-0.8637488,ScMnTe4_gen_10027_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Ta5Mo3_gen_5643_relaxed__1_relaxed.cif,-0.00045764074,-4.517878393186287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta5Mo3_gen_5643_relaxed__1_relaxed.cif,0.7099371,Ta5Mo3_gen_5643_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Sm3SiTe2_gen_10013_relaxed__1_relaxed.cif,0.00014861673,-2.869574269922901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3SiTe2_gen_10013_relaxed__1_relaxed.cif,-0.8412912,Sm3SiTe2_gen_10013_relaxed__1,3.2,1.469693845669907
CrystalLLM-with-sg,formula_Sr3Sn5(GeS)2_gen_6420_relaxed__1_relaxed.cif,0.0027144812,-0.6841855049440234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Sn5(GeS)2_gen_6420_relaxed__1_relaxed.cif,-0.98601246,Sr3Sn5(GeS)2_gen_6420_relaxed__1,2.5,0.9574271077563381
CrystalLLM-with-sg,formula_SmMgPd2_gen_3963_relaxed__1_relaxed.cif,-0.00025703385,-4.181506161198137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmMgPd2_gen_3963_relaxed__1_relaxed.cif,-0.66086817,SmMgPd2_gen_3963_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Sr2GaPb2_gen_7267_relaxed__1_relaxed.cif,-0.0010872297,-0.4814788088303065,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2GaPb2_gen_7267_relaxed__1_relaxed.cif,-0.45861048,Sr2GaPb2_gen_7267_relaxed__1,8.4,4.17612260356422
CrystalLLM-with-sg,formula_ScTl2Cd_gen_7332_relaxed__1_relaxed.cif,-9.883568e-05,-8.821229149270078e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTl2Cd_gen_7332_relaxed__1_relaxed.cif,-0.15455768,ScTl2Cd_gen_7332_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_SnBi2Pd5_gen_6792_relaxed__1_relaxed.cif,0.00023531169,-0.226310078613159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBi2Pd5_gen_6792_relaxed__1_relaxed.cif,-0.21430488,SnBi2Pd5_gen_6792_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SiP3W2_gen_111_relaxed__1_relaxed.cif,0.00021389127,-0.7870268094659946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiP3W2_gen_111_relaxed__1_relaxed.cif,-0.08094776,SiP3W2_gen_111_relaxed__1,4.75,1.479019945774904
CrystalLLM-with-sg,formula_SrLiAg3Hg5_gen_7788_relaxed__1_relaxed.cif,0.0005068332,-0.6361347961457248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiAg3Hg5_gen_7788_relaxed__1_relaxed.cif,-0.24649736,SrLiAg3Hg5_gen_7788_relaxed__1,5.571428571428571,4.746642207381757
CrystalLLM-with-sg,formula_Sr2Er(AlN2)2_gen_4460_relaxed__1_relaxed.cif,1.0024723,-6.366802650997548,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Er(AlN2)2_gen_4460_relaxed__1_relaxed.cif,-1.0553842,Sr2Er(AlN2)2_gen_4460_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_Si2GePd5_gen_5656_relaxed__1_relaxed.cif,0.0006104745,-0.0146823434589001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si2GePd5_gen_5656_relaxed__1_relaxed.cif,-0.5669178,Si2GePd5_gen_5656_relaxed__1,5.0,1.3228756555322954
CrystalLLM-with-sg,formula_SnF2_gen_245_relaxed__1_relaxed.cif,0.99965024,-0.9929811805466502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnF2_gen_245_relaxed__1_relaxed.cif,-2.6365876,SnF2_gen_245_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Sr(NiSb)2_gen_6738_relaxed__1_relaxed.cif,-0.0021294653,-1.761259889072038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(NiSb)2_gen_6738_relaxed__1_relaxed.cif,-1.1161216,Sr(NiSb)2_gen_6738_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Sm2BiSb3Rh4_gen_5191_relaxed__1_relaxed.cif,-0.00040189922,-1.534742589805581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2BiSb3Rh4_gen_5191_relaxed__1_relaxed.cif,-0.7292403,Sm2BiSb3Rh4_gen_5191_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_Sn2AsPBrN2_gen_7487_relaxed__1_relaxed.cif,1.0011612,-0.138313406561255,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn2AsPBrN2_gen_7487_relaxed__1_relaxed.cif,-0.14680086,Sn2AsPBrN2_gen_7487_relaxed__1,1.125,0.33071891388307384
CrystalLLM-with-sg,formula_Sm2Y5Mg_gen_7629_relaxed__1_relaxed.cif,-0.0009851828,-1.4825265981543108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Y5Mg_gen_7629_relaxed__1_relaxed.cif,-0.010003015,Sm2Y5Mg_gen_7629_relaxed__1,7.2,0.8717797887081348
CrystalLLM-with-sg,formula_Sr2Mg_gen_5212_relaxed__1_relaxed.cif,-0.0027175844,-1.3169820475085012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Mg_gen_5212_relaxed__1_relaxed.cif,-0.060021892,Sr2Mg_gen_5212_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_ScMn3B2_gen_11706_relaxed__1_relaxed.cif,-0.0032614693,-1.2167552480014584e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScMn3B2_gen_11706_relaxed__1_relaxed.cif,-0.45659393,ScMn3B2_gen_11706_relaxed__1,7.333333333333333,5.734883511361751
CrystalLLM-with-sg,formula_SmS2_gen_7032_relaxed__1_relaxed.cif,1.0000893,-1.0368095272665805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmS2_gen_7032_relaxed__1_relaxed.cif,-2.0568712,SmS2_gen_7032_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_SrCdPb2_gen_5485_relaxed__1_relaxed.cif,-0.0015890822,-0.7094087181757048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCdPb2_gen_5485_relaxed__1_relaxed.cif,-0.6029481,SrCdPb2_gen_5485_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm3Cd(PdO4)2_gen_5161_relaxed__1_relaxed.cif,-0.0012877025,-4.473117636931101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Cd(PdO4)2_gen_5161_relaxed__1_relaxed.cif,-1.6016014,Sm3Cd(PdO4)2_gen_5161_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_Sc5AuC_gen_3734_relaxed__1_relaxed.cif,-0.0005801432,-1.613101882555074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5AuC_gen_3734_relaxed__1_relaxed.cif,-0.21504582,Sc5AuC_gen_3734_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_Sc7PBr12_gen_9198_relaxed__1_relaxed.cif,0.99556684,-1.0132216328606691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc7PBr12_gen_9198_relaxed__1_relaxed.cif,-0.95931304,Sc7PBr12_gen_9198_relaxed__1,2.3076923076923075,1.065877420042386
CrystalLLM-with-sg,formula_Sm5YP6_gen_872_relaxed__1_relaxed.cif,-0.0014846325,-8.343230307153822e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5YP6_gen_872_relaxed__1_relaxed.cif,-0.95603967,Sm5YP6_gen_872_relaxed__1,3.6,1.9078784028338915
CrystalLLM-with-sg,formula_SrCa2Cu2H5_gen_8567_relaxed__1_relaxed.cif,-0.001561027,-14.918802318860845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCa2Cu2H5_gen_8567_relaxed__1_relaxed.cif,-0.4276098,SrCa2Cu2H5_gen_8567_relaxed__1,2.6666666666666665,0.74535599249993
CrystalLLM-with-sg,formula_Sr(AgAu2)4_gen_3054_relaxed__1_relaxed.cif,0.0006505698,-2.115106820918814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(AgAu2)4_gen_3054_relaxed__1_relaxed.cif,-0.2078186,Sr(AgAu2)4_gen_3054_relaxed__1,4.857142857142857,2.7479120088101925
CrystalLLM-with-sg,formula_Sr2LiCd_gen_1156_relaxed__1_relaxed.cif,-0.0016660988,-2.8051687018956013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2LiCd_gen_1156_relaxed__1_relaxed.cif,-0.2157356,Sr2LiCd_gen_1156_relaxed__1,6.4,2.8000000000000003
CrystalLLM-with-sg,formula_Sm(DyZn)2_gen_11666_relaxed__1_relaxed.cif,-0.0016801134,-1.0696887667491517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm(DyZn)2_gen_11666_relaxed__1_relaxed.cif,-0.26155692,Sm(DyZn)2_gen_11666_relaxed__1,6.8,0.9797958971132713
CrystalLLM-with-sg,formula_SrSm4Tl5_gen_758_relaxed__1_relaxed.cif,-4.4815242e-05,-0.6438504492641339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSm4Tl5_gen_758_relaxed__1_relaxed.cif,-0.26835507,SrSm4Tl5_gen_758_relaxed__1,5.25,4.085033659592048
CrystalLLM-with-sg,formula_Sr2Yb4Sn2Pd_gen_8332_relaxed__1_relaxed.cif,0.00054848567,-0.019139366127663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Yb4Sn2Pd_gen_8332_relaxed__1_relaxed.cif,-0.61976254,Sr2Yb4Sn2Pd_gen_8332_relaxed__1,3.7777777777777777,2.096440251568134
CrystalLLM-with-sg,formula_Sr2Eu_gen_3267_relaxed__1_relaxed.cif,-0.002696894,-0.5525346017045716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Eu_gen_3267_relaxed__1_relaxed.cif,-0.0891722,Sr2Eu_gen_3267_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Sr3Ca_gen_10852_relaxed__1_relaxed.cif,-0.002115067,-0.0488953014952394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Ca_gen_10852_relaxed__1_relaxed.cif,0.014570028,Sr3Ca_gen_10852_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Sm4O_gen_6779_relaxed__1_relaxed.cif,-4.670769e-05,-1.0244085820486577e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4O_gen_6779_relaxed__1_relaxed.cif,-1.2624664,Sm4O_gen_6779_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_SrBi2_gen_43_relaxed__1_relaxed.cif,0.00039649755,-0.6378033720561939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrBi2_gen_43_relaxed__1_relaxed.cif,-0.55263186,SrBi2_gen_43_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Sr(ZnPt)2_gen_9714_relaxed__1_relaxed.cif,-0.0013430156,-1.1066832894798153e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(ZnPt)2_gen_9714_relaxed__1_relaxed.cif,-0.48578325,Sr(ZnPt)2_gen_9714_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SmTlSe2_gen_6267_relaxed__1_relaxed.cif,0.98719573,-5.939666004386597e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmTlSe2_gen_6267_relaxed__1_relaxed.cif,-1.4493155,SmTlSe2_gen_6267_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Sm2HoCd_gen_366_relaxed__1_relaxed.cif,-0.00056748465,-6.323927075717474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2HoCd_gen_366_relaxed__1_relaxed.cif,-0.14505532,Sm2HoCd_gen_366_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_SmNiB_gen_6288_relaxed__1_relaxed.cif,-0.0019383095,-8.588417540797665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmNiB_gen_6288_relaxed__1_relaxed.cif,-0.44055384,SmNiB_gen_6288_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Sm5Cr2Mo2N9_gen_1987_relaxed__1_relaxed.cif,0.00058783963,-0.030649552735856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Cr2Mo2N9_gen_1987_relaxed__1_relaxed.cif,-0.8154237,Sm5Cr2Mo2N9_gen_1987_relaxed__1,2.125,1.165922381636102
CrystalLLM-with-sg,formula_TaHg2F8_gen_11232_relaxed__1_relaxed.cif,0.0012219325,-0.2439880917078952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaHg2F8_gen_11232_relaxed__1_relaxed.cif,-2.3307052,TaHg2F8_gen_11232_relaxed__1,3.142857142857143,1.2453996981544784
CrystalLLM-with-sg,formula_Sr(MgGa)2_gen_11699_relaxed__1_relaxed.cif,-0.0012644567,-0.2709636749136001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(MgGa)2_gen_11699_relaxed__1_relaxed.cif,-0.31150877,Sr(MgGa)2_gen_11699_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sn3P_gen_5836_relaxed__1_relaxed.cif,0.0011992306,-1.1857032525691058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn3P_gen_5836_relaxed__1_relaxed.cif,0.06638478,Sn3P_gen_5836_relaxed__1,4.5,1.6583123951777
CrystalLLM-with-sg,formula_ScCu4_gen_6168_relaxed__1_relaxed.cif,0.00040961802,-7.41528782108549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCu4_gen_6168_relaxed__1_relaxed.cif,-0.26899743,ScCu4_gen_6168_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_ScCu2_gen_10715_relaxed__1_relaxed.cif,-0.00025821477,-2.927916242507296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCu2_gen_10715_relaxed__1_relaxed.cif,-0.18225875,ScCu2_gen_10715_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-with-sg,formula_ScZnPt2_gen_9334_relaxed__1_relaxed.cif,-0.0010902099,-2.959343453892712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScZnPt2_gen_9334_relaxed__1_relaxed.cif,-0.36860234,ScZnPt2_gen_9334_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr2In2Sn_gen_8927_relaxed__1_relaxed.cif,0.0009846166,-0.2296488970462761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2In2Sn_gen_8927_relaxed__1_relaxed.cif,-0.5652697,Sr2In2Sn_gen_8927_relaxed__1,5.6,1.4966629547095764
CrystalLLM-with-sg,formula_SiAgF6_gen_4535_relaxed__1_relaxed.cif,0.002820231,-0.0718058592283653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiAgF6_gen_4535_relaxed__1_relaxed.cif,-1.213454,SiAgF6_gen_4535_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Sr2CaPr_gen_9897_relaxed__1_relaxed.cif,-0.0018286221,-0.0735813320675509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CaPr_gen_9897_relaxed__1_relaxed.cif,0.026551753,Sr2CaPr_gen_9897_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_SnBiAs_gen_9040_relaxed__1_relaxed.cif,0.0007722825,-5.5602729619717066e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBiAs_gen_9040_relaxed__1_relaxed.cif,-0.04874058,SnBiAs_gen_9040_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Si2PRhS6_gen_252_relaxed__1_relaxed.cif,0.9976121,-0.5258844228365334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si2PRhS6_gen_252_relaxed__1_relaxed.cif,-0.8078444,Si2PRhS6_gen_252_relaxed__1,2.5,1.284523257866513
CrystalLLM-with-sg,formula_Sn2Hg3Au_gen_11395_relaxed__1_relaxed.cif,0.00020171702,-5.6403482504300455e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn2Hg3Au_gen_11395_relaxed__1_relaxed.cif,-0.031236231,Sn2Hg3Au_gen_11395_relaxed__1,4.5,1.707825127659933
CrystalLLM-with-sg,formula_Sm2Sc_gen_4419_relaxed__1_relaxed.cif,-0.0018296316,-1.980483480526648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Sc_gen_4419_relaxed__1_relaxed.cif,0.012487993,Sm2Sc_gen_4419_relaxed__1,11.2,0.8717797887081347
CrystalLLM-with-sg,formula_TaHOs3_gen_8580_relaxed__1_relaxed.cif,-0.0014476106,-10.893310892006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaHOs3_gen_8580_relaxed__1_relaxed.cif,-0.3895666,TaHOs3_gen_8580_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_ScBeSi_gen_7577_relaxed__1_relaxed.cif,-0.00074473023,1.6625481717385224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScBeSi_gen_7577_relaxed__1_relaxed.cif,-0.57191277,ScBeSi_gen_7577_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_SrTl2Cd_gen_10976_relaxed__1_relaxed.cif,-0.0016417503,-0.8282735728388647,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTl2Cd_gen_10976_relaxed__1_relaxed.cif,-0.333229,SrTl2Cd_gen_10976_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Sm2ErHg3_gen_9770_relaxed__1_relaxed.cif,-0.0018702336,3.2405401758646155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2ErHg3_gen_9770_relaxed__1_relaxed.cif,-0.44625244,Sm2ErHg3_gen_9770_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr2CdHg_gen_284_relaxed__1_relaxed.cif,-0.002325695,-1.7607675835181231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CdHg_gen_284_relaxed__1_relaxed.cif,-0.29993212,Sr2CdHg_gen_284_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sc5Au3_gen_1237_relaxed__1_relaxed.cif,0.00045273826,-2.299376869385497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5Au3_gen_1237_relaxed__1_relaxed.cif,-0.76263094,Sc5Au3_gen_1237_relaxed__1,5.666666666666667,4.0276819911981905
CrystalLLM-with-sg,formula_Ta5Re2Mo3W2_gen_10791_relaxed__1_relaxed.cif,-0.00021975115,-8.177167726823227e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta5Re2Mo3W2_gen_10791_relaxed__1_relaxed.cif,-0.20761347,Ta5Re2Mo3W2_gen_10791_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm3TmSnC2_gen_4364_relaxed__1_relaxed.cif,-0.00024946034,-0.0493108748913223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3TmSnC2_gen_4364_relaxed__1_relaxed.cif,-0.46697918,Sm3TmSnC2_gen_4364_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Sm2GaSi_gen_9802_relaxed__1_relaxed.cif,0.0002799332,-1.1182177635176533e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2GaSi_gen_9802_relaxed__1_relaxed.cif,-0.66857314,Sm2GaSi_gen_9802_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_SiHgAu_gen_1597_relaxed__1_relaxed.cif,0.0007671565,-2.556252773010101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiHgAu_gen_1597_relaxed__1_relaxed.cif,0.22357756,SiHgAu_gen_1597_relaxed__1,6.666666666666667,1.8856180831641267
CrystalLLM-with-sg,formula_Sm4RuAu_gen_10653_relaxed__1_relaxed.cif,0.00046844408,-7.527412048131067e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4RuAu_gen_10653_relaxed__1_relaxed.cif,-0.4046455,Sm4RuAu_gen_10653_relaxed__1,3.1666666666666665,1.2133516482134197
CrystalLLM-with-sg,formula_SrAl4Zn_gen_10122_relaxed__1_relaxed.cif,-0.00014401972,-1.328432350278699e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAl4Zn_gen_10122_relaxed__1_relaxed.cif,-0.15929711,SrAl4Zn_gen_10122_relaxed__1,5.25,4.493050188902857
CrystalLLM-with-sg,formula_Sm3IrPt2_gen_6443_relaxed__1_relaxed.cif,-0.00036511198,-1.7298339511224747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3IrPt2_gen_6443_relaxed__1_relaxed.cif,-0.80826247,Sm3IrPt2_gen_6443_relaxed__1,5.5,2.179449471770337
CrystalLLM-with-sg,formula_Sr(CeSe2)2_gen_5341_relaxed__1_relaxed.cif,0.998811,-0.5741679307082173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(CeSe2)2_gen_5341_relaxed__1_relaxed.cif,-2.100656,Sr(CeSe2)2_gen_5341_relaxed__1,3.642857142857143,1.1715156762040517
CrystalLLM-with-sg,formula_SiAs3_gen_5646_relaxed__1_relaxed.cif,-0.00090004504,-0.072417917909699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiAs3_gen_5646_relaxed__1_relaxed.cif,0.13075054,SiAs3_gen_5646_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_SrLi9Ca2_gen_875_relaxed__1_relaxed.cif,-0.002604898,-3.068371898162954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi9Ca2_gen_875_relaxed__1_relaxed.cif,0.0010762066,SrLi9Ca2_gen_875_relaxed__1,4.625,0.6959705453537527
CrystalLLM-with-sg,formula_Sm2Rh2Pb_gen_7004_relaxed__1_relaxed.cif,-0.00019784644,-0.2750074485189495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Rh2Pb_gen_7004_relaxed__1_relaxed.cif,-0.65348804,Sm2Rh2Pb_gen_7004_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Sm(GaAu)2_gen_8295_relaxed__1_relaxed.cif,0.00061688945,-1.4112220182105435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm(GaAu)2_gen_8295_relaxed__1_relaxed.cif,-0.56640935,Sm(GaAu)2_gen_8295_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Se2NO9_gen_5559_relaxed__1_relaxed.cif,1.0004755,-1.5525225166407297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Se2NO9_gen_5559_relaxed__1_relaxed.cif,-0.6705253,Se2NO9_gen_5559_relaxed__1,1.1818181818181819,0.38569460791993504
CrystalLLM-with-sg,formula_SmCuAgTe3_gen_3334_relaxed__1_relaxed.cif,0.99996865,-7.639180618081281e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmCuAgTe3_gen_3334_relaxed__1_relaxed.cif,-0.63589114,SmCuAgTe3_gen_3334_relaxed__1,5.333333333333333,2.560381915956203
CrystalLLM-with-sg,formula_Ta4HC2N_gen_1731_relaxed__1_relaxed.cif,-0.00015239418,-21.55793051185092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta4HC2N_gen_1731_relaxed__1_relaxed.cif,-0.7060704,Ta4HC2N_gen_1731_relaxed__1,5.25,1.5612494995995996
CrystalLLM-with-sg,formula_Sc6Si2TeSe3_gen_916_relaxed__1_relaxed.cif,0.044801876,-2.561412316881036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc6Si2TeSe3_gen_916_relaxed__1_relaxed.cif,-1.0388478,Sc6Si2TeSe3_gen_916_relaxed__1,6.0,0.816496580927726
CrystalLLM-with-sg,formula_SrCeN2_gen_9741_relaxed__1_relaxed.cif,1.0009909,-0.1303866996745663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCeN2_gen_9741_relaxed__1_relaxed.cif,-1.3279676,SrCeN2_gen_9741_relaxed__1,2.75,1.479019945774904
CrystalLLM-with-sg,formula_Sr2Sc(H4Rh)3_gen_3977_relaxed__1_relaxed.cif,-0.0012054443,-1.3015919897648504e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Sc(H4Rh)3_gen_3977_relaxed__1_relaxed.cif,-0.7159234,Sr2Sc(H4Rh)3_gen_3977_relaxed__1,1.75,1.6393596310755
CrystalLLM-with-sg,formula_SrLiAgPd_gen_5156_relaxed__1_relaxed.cif,-0.0014598407,-1.7383287554844806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiAgPd_gen_5156_relaxed__1_relaxed.cif,-0.36915427,SrLiAgPd_gen_5156_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Sm6TlRh2Br3_gen_2081_relaxed__1_relaxed.cif,0.9995173,-1.0953484841313272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6TlRh2Br3_gen_2081_relaxed__1_relaxed.cif,-1.4107693,Sm6TlRh2Br3_gen_2081_relaxed__1,2.75,1.299038105676658
CrystalLLM-with-sg,formula_Sr2TlBiS4_gen_2789_relaxed__1_relaxed.cif,0.00090639666,-2.2298052219528777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2TlBiS4_gen_2789_relaxed__1_relaxed.cif,-0.84257436,Sr2TlBiS4_gen_2789_relaxed__1,1.2,0.4
CrystalLLM-with-sg,formula_SmYGa2_gen_9703_relaxed__1_relaxed.cif,-0.0010620356,-1.44793236635793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmYGa2_gen_9703_relaxed__1_relaxed.cif,0.26211774,SmYGa2_gen_9703_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_SmInCuHg_gen_4129_relaxed__1_relaxed.cif,-0.00013546646,-2.545967281663616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmInCuHg_gen_4129_relaxed__1_relaxed.cif,-0.38771683,SmInCuHg_gen_4129_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr2LaTl_gen_6497_relaxed__1_relaxed.cif,-0.00075642765,-0.2124566917779718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2LaTl_gen_6497_relaxed__1_relaxed.cif,-0.21114327,Sr2LaTl_gen_6497_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_SmSi2Ni_gen_2776_relaxed__1_relaxed.cif,-0.0001787357,-3.7446296594310575,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmSi2Ni_gen_2776_relaxed__1_relaxed.cif,-0.05793117,SmSi2Ni_gen_2776_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Sm2CrP3Rh4_gen_3626_relaxed__1_relaxed.cif,-0.00089175254,-1.5117931513412668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2CrP3Rh4_gen_3626_relaxed__1_relaxed.cif,-0.89152944,Sm2CrP3Rh4_gen_3626_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Sr(GePd)2_gen_9414_relaxed__1_relaxed.cif,0.00026848167,-2.082665760448304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(GePd)2_gen_9414_relaxed__1_relaxed.cif,-0.31462842,Sr(GePd)2_gen_9414_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr3BiAs_gen_7890_relaxed__1_relaxed.cif,0.99982774,-0.0669254674067401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3BiAs_gen_7890_relaxed__1_relaxed.cif,-1.0329318,Sr3BiAs_gen_7890_relaxed__1,4.6,1.624807680927192
CrystalLLM-with-sg,formula_ScTiAl11Co4Pd3_gen_5960_relaxed__1_relaxed.cif,-0.000322558,-0.9991058384697002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTiAl11Co4Pd3_gen_5960_relaxed__1_relaxed.cif,-0.52136946,ScTiAl11Co4Pd3_gen_5960_relaxed__1,6.277777777777778,2.5123153454655585
CrystalLLM-with-sg,formula_Sr3Dy4TiN8_gen_642_relaxed__1_relaxed.cif,-0.0013342872,-0.0769324048371697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Dy4TiN8_gen_642_relaxed__1_relaxed.cif,-1.1689878,Sr3Dy4TiN8_gen_642_relaxed__1,2.4,1.019803902718557
CrystalLLM-with-sg,formula_SrSm2Au_gen_11983_relaxed__1_relaxed.cif,0.00059645623,-0.552363889661033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSm2Au_gen_11983_relaxed__1_relaxed.cif,-0.7204002,SrSm2Au_gen_11983_relaxed__1,6.5,2.217355782608345
CrystalLLM-with-sg,formula_Sr2LiHg_gen_8150_relaxed__1_relaxed.cif,-0.0018492639,-0.0055837196511698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2LiHg_gen_8150_relaxed__1_relaxed.cif,-0.40089083,Sr2LiHg_gen_8150_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Sm2BiHO_gen_4961_relaxed__1_relaxed.cif,-0.00026103854,-3.5152902465384592,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2BiHO_gen_4961_relaxed__1_relaxed.cif,-1.2539996,Sm2BiHO_gen_4961_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_Sr7Cu3Si2_gen_5444_relaxed__1_relaxed.cif,0.00024427474,-0.9381519912893908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr7Cu3Si2_gen_5444_relaxed__1_relaxed.cif,-0.3730101,Sr7Cu3Si2_gen_5444_relaxed__1,2.8333333333333335,1.4624940645653537
CrystalLLM-with-sg,formula_SrLiPr2_gen_4103_relaxed__1_relaxed.cif,-0.0019256324,-9.963523386406837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiPr2_gen_4103_relaxed__1_relaxed.cif,0.1284906,SrLiPr2_gen_4103_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SmEr4Sn_gen_5018_relaxed__1_relaxed.cif,0.0008191094,-0.0279331059215912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmEr4Sn_gen_5018_relaxed__1_relaxed.cif,-0.6751417,SmEr4Sn_gen_5018_relaxed__1,5.384615384615385,1.3323467750529825
CrystalLLM-with-sg,formula_Sr3Ga5Pt3_gen_2394_relaxed__1_relaxed.cif,-4.461035e-05,-0.0109639702815068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Ga5Pt3_gen_2394_relaxed__1_relaxed.cif,-0.8461368,Sr3Ga5Pt3_gen_2394_relaxed__1,5.333333333333333,2.943920288775949
CrystalLLM-with-sg,formula_Sc5Pb_gen_548_relaxed__1_relaxed.cif,-0.0013292171,-4.161034874761281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5Pb_gen_548_relaxed__1_relaxed.cif,-0.1465944,Sc5Pb_gen_548_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_SrAs2Pd_gen_2188_relaxed__1_relaxed.cif,-9.492785e-05,-5.410424848173779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAs2Pd_gen_2188_relaxed__1_relaxed.cif,-0.7714318,SrAs2Pd_gen_2188_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_Sr2In3BiPd4_gen_933_relaxed__1_relaxed.cif,-0.0011250824,-2.4121687703485906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2In3BiPd4_gen_933_relaxed__1_relaxed.cif,-0.19460031,Sr2In3BiPd4_gen_933_relaxed__1,3.6,2.154065922853802
CrystalLLM-with-sg,formula_Sr2LiCdAu2_gen_5913_relaxed__1_relaxed.cif,-0.0008478239,-0.4349472402949414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2LiCdAu2_gen_5913_relaxed__1_relaxed.cif,-0.36389816,Sr2LiCdAu2_gen_5913_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_SrLi6Ca5_gen_5784_relaxed__1_relaxed.cif,-0.0037104078,-0.0226326945769452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi6Ca5_gen_5784_relaxed__1_relaxed.cif,0.020214796,SrLi6Ca5_gen_5784_relaxed__1,3.857142857142857,1.355261854357877
CrystalLLM-with-sg,formula_Sm4CNF2_gen_7343_relaxed__1_relaxed.cif,0.99889314,-5.1989770662072265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4CNF2_gen_7343_relaxed__1_relaxed.cif,-0.66565907,Sm4CNF2_gen_7343_relaxed__1,2.0,0.8660254037844386
CrystalLLM-with-sg,formula_Ta3CrS8_gen_7400_relaxed__1_relaxed.cif,0.00074692443,-1.5418019580346508e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3CrS8_gen_7400_relaxed__1_relaxed.cif,-1.2650121,Ta3CrS8_gen_7400_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_Sc3RhAu2_gen_1089_relaxed__1_relaxed.cif,-9.5617026e-05,-4.2127309817237544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc3RhAu2_gen_1089_relaxed__1_relaxed.cif,-0.8811643,Sc3RhAu2_gen_1089_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SeBr2_gen_241_relaxed__1_relaxed.cif,0.99799526,-0.4748231982415565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SeBr2_gen_241_relaxed__1_relaxed.cif,-0.5206287,SeBr2_gen_241_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_SmDy6Te5_gen_4448_relaxed__1_relaxed.cif,0.0042396337,-2.4946576806938903,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy6Te5_gen_4448_relaxed__1_relaxed.cif,-0.8611487,SmDy6Te5_gen_4448_relaxed__1,3.7857142857142856,2.6505679021827815
CrystalLLM-with-sg,formula_Sr4Ho2TmPt5_gen_9442_relaxed__1_relaxed.cif,-0.0005281605,-0.4531668086091256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Ho2TmPt5_gen_9442_relaxed__1_relaxed.cif,-0.93435776,Sr4Ho2TmPt5_gen_9442_relaxed__1,4.714285714285714,1.2777531299998799
CrystalLLM-with-sg,formula_Sr(TlPd2)2_gen_11322_relaxed__1_relaxed.cif,-0.0021665283,-0.8821223475641891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(TlPd2)2_gen_11322_relaxed__1_relaxed.cif,-0.3530966,Sr(TlPd2)2_gen_11322_relaxed__1,4.928571428571429,1.8308579454251854
CrystalLLM-with-sg,formula_Sr3Ca5Rh2_gen_8266_relaxed__1_relaxed.cif,-0.0018543303,-0.4622346252517056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Ca5Rh2_gen_8266_relaxed__1_relaxed.cif,-0.29804415,Sr3Ca5Rh2_gen_8266_relaxed__1,2.375,1.4523687548277813
CrystalLLM-with-sg,formula_Sn2SbS4_gen_2297_relaxed__1_relaxed.cif,0.9993299,-0.7257071305357078,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn2SbS4_gen_2297_relaxed__1_relaxed.cif,-0.70164716,Sn2SbS4_gen_2297_relaxed__1,3.4285714285714284,1.8405855323893034
CrystalLLM-with-sg,formula_SmErPd2_gen_4635_relaxed__1_relaxed.cif,-0.0008615926,-2.028438906269644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmErPd2_gen_4635_relaxed__1_relaxed.cif,-0.6693659,SmErPd2_gen_4635_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Sr2In6Rh_gen_10608_relaxed__1_relaxed.cif,0.0002963692,-8.751611933049347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2In6Rh_gen_10608_relaxed__1_relaxed.cif,-0.40870523,Sr2In6Rh_gen_10608_relaxed__1,3.3333333333333335,3.39934634239519
CrystalLLM-with-sg,formula_SmSiRh_gen_2111_relaxed__1_relaxed.cif,0.00055169314,-1.2119348765180896e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmSiRh_gen_2111_relaxed__1_relaxed.cif,-0.9671972,SmSiRh_gen_2111_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_SmBIrN_gen_10249_relaxed__1_relaxed.cif,0.00093676895,-21.5875200029006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmBIrN_gen_10249_relaxed__1_relaxed.cif,-0.44927076,SmBIrN_gen_10249_relaxed__1,1.8,1.1661903789690602
CrystalLLM-with-sg,formula_Sm5In_gen_6640_relaxed__1_relaxed.cif,-0.00017896667,-2.266010466134677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5In_gen_6640_relaxed__1_relaxed.cif,0.48949024,Sm5In_gen_6640_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Sm5Er7Mg2_gen_1657_relaxed__1_relaxed.cif,-0.0008600801,-7.610867368802292e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Er7Mg2_gen_1657_relaxed__1_relaxed.cif,0.023081735,Sm5Er7Mg2_gen_1657_relaxed__1,8.125,2.8912583765550943
CrystalLLM-with-sg,formula_SrLi2V3F12_gen_7150_relaxed__1_relaxed.cif,1.0008198,-1.4826419034142038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi2V3F12_gen_7150_relaxed__1_relaxed.cif,-3.31201,SrLi2V3F12_gen_7150_relaxed__1,2.4705882352941178,1.8823529411764706
CrystalLLM-with-sg,formula_Sm5Sc3_gen_4056_relaxed__1_relaxed.cif,-0.0016729012,-3.423236798778021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Sc3_gen_4056_relaxed__1_relaxed.cif,0.25628114,Sm5Sc3_gen_4056_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr4Al3_gen_4866_relaxed__1_relaxed.cif,-0.0011556968,-9.258795776393557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Al3_gen_4866_relaxed__1_relaxed.cif,-0.093092956,Sr4Al3_gen_4866_relaxed__1,3.0,0.816496580927726
CrystalLLM-with-sg,formula_Sr2Zn7Rh_gen_6950_relaxed__1_relaxed.cif,-0.001109466,-1.4177963945101982e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Zn7Rh_gen_6950_relaxed__1_relaxed.cif,-0.39689302,Sr2Zn7Rh_gen_6950_relaxed__1,7.0,3.5
CrystalLLM-with-sg,formula_Sc5In7_gen_5164_relaxed__1_relaxed.cif,-0.00033697486,-1.72822903373842,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5In7_gen_5164_relaxed__1_relaxed.cif,-0.3314153,Sc5In7_gen_5164_relaxed__1,4.666666666666667,1.4142135623730951
CrystalLLM-with-sg,formula_SrSmNO_gen_3569_relaxed__1_relaxed.cif,0.99995387,-4.4239844818279215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSmNO_gen_3569_relaxed__1_relaxed.cif,-1.6501893,SrSmNO_gen_3569_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_Sr2Cu_gen_11366_relaxed__1_relaxed.cif,-0.0021759681,7.031659327917544e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Cu_gen_11366_relaxed__1_relaxed.cif,-0.05258411,Sr2Cu_gen_11366_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Sm5Bi4Ir_gen_8058_relaxed__1_relaxed.cif,0.00027263537,-5.993965564272897e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Bi4Ir_gen_8058_relaxed__1_relaxed.cif,-0.7436125,Sm5Bi4Ir_gen_8058_relaxed__1,3.111111111111111,1.5947444549341472
CrystalLLM-with-sg,formula_Sr2Be(GaPd)8_gen_8078_relaxed__1_relaxed.cif,-0.0006287843,-0.0671818100868469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Be(GaPd)8_gen_8078_relaxed__1_relaxed.cif,-0.63098264,Sr2Be(GaPd)8_gen_8078_relaxed__1,5.222222222222222,2.3465235646603193
CrystalLLM-with-sg,formula_Si3Sn2_gen_4245_relaxed__1_relaxed.cif,0.0010450482,-9.505876104677093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si3Sn2_gen_4245_relaxed__1_relaxed.cif,0.20018274,Si3Sn2_gen_4245_relaxed__1,3.4,1.019803902718557
CrystalLLM-with-sg,formula_SrLiEuAu3_gen_564_relaxed__1_relaxed.cif,0.0032855533,-0.7249372708764013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiEuAu3_gen_564_relaxed__1_relaxed.cif,-0.6932893,SrLiEuAu3_gen_564_relaxed__1,5.5,3.0413812651491097
CrystalLLM-with-sg,formula_SmDy2Tm3In2_gen_3840_relaxed__1_relaxed.cif,-0.00046962127,-7.33213030903124e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy2Tm3In2_gen_3840_relaxed__1_relaxed.cif,-0.33936518,SmDy2Tm3In2_gen_3840_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Sr2TiS3O_gen_2437_relaxed__1_relaxed.cif,0.0021440014,-10.417816762531132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2TiS3O_gen_2437_relaxed__1_relaxed.cif,-1.9291555,Sr2TiS3O_gen_2437_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_SmLuCu2_gen_5553_relaxed__1_relaxed.cif,-0.00061080605,-1.0282570736701765e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmLuCu2_gen_5553_relaxed__1_relaxed.cif,-0.2009665,SmLuCu2_gen_5553_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_SmEr2ZrP4_gen_4740_relaxed__1_relaxed.cif,-0.0011883825,-1.94955942130706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmEr2ZrP4_gen_4740_relaxed__1_relaxed.cif,-0.8386961,SmEr2ZrP4_gen_4740_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_SrTl3AgTe6_gen_11956_relaxed__1_relaxed.cif,1.0014421,-0.0984512234496976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTl3AgTe6_gen_11956_relaxed__1_relaxed.cif,-0.67789686,SrTl3AgTe6_gen_11956_relaxed__1,4.125,1.4523687548277813
CrystalLLM-with-sg,formula_Sr2CaZn3Pt4_gen_3350_relaxed__1_relaxed.cif,-0.00093669444,-0.6168636915133748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CaZn3Pt4_gen_3350_relaxed__1_relaxed.cif,-0.77439797,Sr2CaZn3Pt4_gen_3350_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_SrLaTl2_gen_6979_relaxed__1_relaxed.cif,-0.000973545,-3.056122632058423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLaTl2_gen_6979_relaxed__1_relaxed.cif,-0.4160453,SrLaTl2_gen_6979_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm3(Al2Rh)2_gen_6014_relaxed__1_relaxed.cif,0.00017212331,-0.0612074062845094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3(Al2Rh)2_gen_6014_relaxed__1_relaxed.cif,-0.53785825,Sm3(Al2Rh)2_gen_6014_relaxed__1,4.166666666666667,1.4624940645653537
CrystalLLM-with-sg,formula_Sm4(AlPt)7_gen_9439_relaxed__1_relaxed.cif,-0.0004329644,-0.0323785780189044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4(AlPt)7_gen_9439_relaxed__1_relaxed.cif,-1.0855869,Sm4(AlPt)7_gen_9439_relaxed__1,5.1,1.3
CrystalLLM-with-sg,formula_SrHoAu2_gen_3203_relaxed__1_relaxed.cif,-0.00039963424,-4.234174660206143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrHoAu2_gen_3203_relaxed__1_relaxed.cif,-0.8479134,SrHoAu2_gen_3203_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_SrMnAgCl5_gen_1856_relaxed__1_relaxed.cif,0.99957025,-0.0545537892751495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrMnAgCl5_gen_1856_relaxed__1_relaxed.cif,-1.7959138,SrMnAgCl5_gen_1856_relaxed__1,3.0,2.0615528128088303
CrystalLLM-with-sg,formula_Sr2Zn3SbPd4_gen_2310_relaxed__1_relaxed.cif,-0.00062983483,-1.7039946177592045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Zn3SbPd4_gen_2310_relaxed__1_relaxed.cif,-0.63124835,Sr2Zn3SbPd4_gen_2310_relaxed__1,5.222222222222222,2.096440251568134
CrystalLLM-with-sg,formula_Si2Rh3W_gen_7040_relaxed__1_relaxed.cif,0.00037965178,-1.3490269407219864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si2Rh3W_gen_7040_relaxed__1_relaxed.cif,-0.5775208,Si2Rh3W_gen_7040_relaxed__1,6.666666666666667,2.6246692913372702
CrystalLLM-with-sg,formula_SiB(OsW)2_gen_10646_relaxed__1_relaxed.cif,-0.0001357384,-0.3878554790110536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiB(OsW)2_gen_10646_relaxed__1_relaxed.cif,-0.19393526,SiB(OsW)2_gen_10646_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Sr2BiPt4Pb3_gen_10141_relaxed__1_relaxed.cif,0.00052382797,-0.2605513362600117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2BiPt4Pb3_gen_10141_relaxed__1_relaxed.cif,-0.42994145,Sr2BiPt4Pb3_gen_10141_relaxed__1,4.5,2.8722813232690143
CrystalLLM-with-sg,formula_SnBiPd_gen_5909_relaxed__1_relaxed.cif,0.0012283549,-0.2871555866178089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBiPd_gen_5909_relaxed__1_relaxed.cif,-0.057586625,SnBiPd_gen_5909_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrLi7Sn3_gen_7020_relaxed__1_relaxed.cif,0.00035254657,-0.02853910716444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi7Sn3_gen_7020_relaxed__1_relaxed.cif,-0.4650637,SrLi7Sn3_gen_7020_relaxed__1,5.333333333333333,1.7480147469502527
CrystalLLM-with-sg,formula_Sr3As3Pd5_gen_11663_relaxed__1_relaxed.cif,0.00085961074,-0.0587948306210396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3As3Pd5_gen_11663_relaxed__1_relaxed.cif,-0.71061325,Sr3As3Pd5_gen_11663_relaxed__1,4.4,4.029888335921977
CrystalLLM-with-sg,formula_SrGa2Au_gen_159_relaxed__1_relaxed.cif,-2.6922673e-05,-9.73766795242654e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGa2Au_gen_159_relaxed__1_relaxed.cif,-0.64054763,SrGa2Au_gen_159_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Sr8Li3Pt_gen_2465_relaxed__1_relaxed.cif,0.0022927076,-1.2053507151561678e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr8Li3Pt_gen_2465_relaxed__1_relaxed.cif,-0.39396465,Sr8Li3Pt_gen_2465_relaxed__1,2.6666666666666665,2.0548046676563256
CrystalLLM-with-sg,formula_SrCa(MgTl)2_gen_127_relaxed__1_relaxed.cif,-0.002856858,-9.384979476927837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCa(MgTl)2_gen_127_relaxed__1_relaxed.cif,-0.25046933,SrCa(MgTl)2_gen_127_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_Sr4EuBi4O11_gen_6653_relaxed__1_relaxed.cif,-0.00073355064,-0.3305030434709232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4EuBi4O11_gen_6653_relaxed__1_relaxed.cif,-2.2860606,Sr4EuBi4O11_gen_6653_relaxed__1,2.8,1.3759844960366863
CrystalLLM-with-sg,formula_SrAl2GeAu_gen_2686_relaxed__1_relaxed.cif,-0.0004014261,-2.60095928161118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAl2GeAu_gen_2686_relaxed__1_relaxed.cif,-0.12860392,SrAl2GeAu_gen_2686_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Sm2Hf2O7_gen_2586_relaxed__1_relaxed.cif,0.99767065,-9.03182645730977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Hf2O7_gen_2586_relaxed__1_relaxed.cif,-2.690131,Sm2Hf2O7_gen_2586_relaxed__1,2.0,1.6903085094570331
CrystalLLM-with-sg,formula_Sr7Ge2As_gen_8661_relaxed__1_relaxed.cif,0.99356973,-0.0173691381887125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr7Ge2As_gen_8661_relaxed__1_relaxed.cif,-0.7591344,Sr7Ge2As_gen_8661_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_SmTe3_gen_9301_relaxed__1_relaxed.cif,-0.00025872514,-0.6211057619655262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmTe3_gen_9301_relaxed__1_relaxed.cif,-1.5803075,SmTe3_gen_9301_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_Sr2Ge2Ir2C_gen_11727_relaxed__1_relaxed.cif,0.00093971565,-3.261026331686391,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Ge2Ir2C_gen_11727_relaxed__1_relaxed.cif,-0.1837492,Sr2Ge2Ir2C_gen_11727_relaxed__1,3.0,2.160246899469287
CrystalLLM-with-sg,formula_Sm3AlCdAu4_gen_3573_relaxed__1_relaxed.cif,0.00010527298,-0.8054908542054212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3AlCdAu4_gen_3573_relaxed__1_relaxed.cif,-0.6537146,Sm3AlCdAu4_gen_3573_relaxed__1,3.7142857142857144,1.4846149779161806
CrystalLLM-with-sg,formula_ScCd(SnRh2)2_gen_1570_relaxed__1_relaxed.cif,0.00040562823,-3.273852887526633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCd(SnRh2)2_gen_1570_relaxed__1_relaxed.cif,-0.25406003,ScCd(SnRh2)2_gen_1570_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_SmCo4Hg_gen_2240_relaxed__1_relaxed.cif,-0.0016021393,-2.8492850563865084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmCo4Hg_gen_2240_relaxed__1_relaxed.cif,0.25468403,SmCo4Hg_gen_2240_relaxed__1,6.0,2.29128784747792
CrystalLLM-with-sg,formula_SrSmTlIn_gen_10056_relaxed__1_relaxed.cif,-0.0011409931,-60.1159838859973,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSmTlIn_gen_10056_relaxed__1_relaxed.cif,0.36166897,SrSmTlIn_gen_10056_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_ScTaVOs_gen_661_relaxed__1_relaxed.cif,-6.504357e-05,-1.268394332621587e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTaVOs_gen_661_relaxed__1_relaxed.cif,-0.40425146,ScTaVOs_gen_661_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_SrLa2Zn_gen_8183_relaxed__1_relaxed.cif,-0.0011915937,-1.1136038337808337e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLa2Zn_gen_8183_relaxed__1_relaxed.cif,-0.027365714,SrLa2Zn_gen_8183_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_Sr2AsP3Pt4_gen_11817_relaxed__1_relaxed.cif,-0.0004466176,-1.6032553309869202,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2AsP3Pt4_gen_11817_relaxed__1_relaxed.cif,-0.88978994,Sr2AsP3Pt4_gen_11817_relaxed__1,3.4285714285714284,2.9692299558323607
CrystalLLM-with-sg,formula_Sm2(Ho3Sc)3_gen_3242_relaxed__1_relaxed.cif,-0.0007878281,-0.3250435789867393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2(Ho3Sc)3_gen_3242_relaxed__1_relaxed.cif,0.029996201,Sm2(Ho3Sc)3_gen_3242_relaxed__1,6.636363636363637,3.053246477044848
CrystalLLM-with-sg,formula_SnBi_gen_829_relaxed__1_relaxed.cif,0.0017142221,-0.6769017310115732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBi_gen_829_relaxed__1_relaxed.cif,-0.0012886524,SnBi_gen_829_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_SrCa5(RhO6)2_gen_5324_relaxed__1_relaxed.cif,-0.0048205666,-0.0544021513618666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCa5(RhO6)2_gen_5324_relaxed__1_relaxed.cif,-2.4919064,SrCa5(RhO6)2_gen_5324_relaxed__1,2.7,2.051828452868319
CrystalLLM-with-sg,formula_SrCaGaPb2_gen_8926_relaxed__1_relaxed.cif,-0.0026091225,-1.0952346854679718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCaGaPb2_gen_8926_relaxed__1_relaxed.cif,-0.37397504,SrCaGaPb2_gen_8926_relaxed__1,4.0,1.8708286933869707
CrystalLLM-with-sg,formula_Sm9Al5_gen_5828_relaxed__1_relaxed.cif,0.00016412139,-5.4785042717384944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm9Al5_gen_5828_relaxed__1_relaxed.cif,-0.34416264,Sm9Al5_gen_5828_relaxed__1,4.266666666666667,1.18133634311129
CrystalLLM-with-sg,formula_Sr3Sn4_gen_10512_relaxed__1_relaxed.cif,-0.00057511777,-0.0538602627165902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Sn4_gen_10512_relaxed__1_relaxed.cif,-0.6212978,Sr3Sn4_gen_10512_relaxed__1,4.285714285714286,2.1189138534559038
CrystalLLM-with-sg,formula_Sm3Pt2Rh_gen_11838_relaxed__1_relaxed.cif,-0.0011805557,-2.7370055675728904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Pt2Rh_gen_11838_relaxed__1_relaxed.cif,-0.9393878,Sm3Pt2Rh_gen_11838_relaxed__1,4.666666666666667,3.34995854037363
CrystalLLM-with-sg,formula_SrLiZnCu_gen_3440_relaxed__1_relaxed.cif,-0.0026408955,-2.16063708763437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiZnCu_gen_3440_relaxed__1_relaxed.cif,-0.10488954,SrLiZnCu_gen_3440_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Sr2SiSnPd6_gen_11016_relaxed__1_relaxed.cif,0.0008630119,-1.634507801245929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2SiSnPd6_gen_11016_relaxed__1_relaxed.cif,-0.6799114,Sr2SiSnPd6_gen_11016_relaxed__1,4.0,2.4037008503093262
CrystalLLM-with-sg,formula_SmRhPb_gen_9929_relaxed__1_relaxed.cif,0.00037186965,-2.4754614290730346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmRhPb_gen_9929_relaxed__1_relaxed.cif,-0.08864255,SmRhPb_gen_9929_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SmY2Er_gen_1500_relaxed__1_relaxed.cif,-0.0008932799,-2.682954332590481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmY2Er_gen_1500_relaxed__1_relaxed.cif,0.041168287,SmY2Er_gen_1500_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_Sm3SiHg_gen_11036_relaxed__1_relaxed.cif,-2.8241426e-05,-7.870686020258934e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3SiHg_gen_11036_relaxed__1_relaxed.cif,-0.477911,Sm3SiHg_gen_11036_relaxed__1,4.8,1.5999999999999999
CrystalLLM-with-sg,formula_Sr3(Li2Cd)2_gen_7231_relaxed__1_relaxed.cif,-0.003736239,-0.3256236447210939,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3(Li2Cd)2_gen_7231_relaxed__1_relaxed.cif,-0.18745251,Sr3(Li2Cd)2_gen_7231_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_Sm6Si2SeBr3_gen_4844_relaxed__1_relaxed.cif,0.9566014,-1.7562528690905947,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6Si2SeBr3_gen_4844_relaxed__1_relaxed.cif,-1.0505902,Sm6Si2SeBr3_gen_4844_relaxed__1,3.5555555555555554,3.269764215458258
CrystalLLM-with-sg,formula_SrTl2HgSe4_gen_11889_relaxed__1_relaxed.cif,0.97925913,-0.9328819978339812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTl2HgSe4_gen_11889_relaxed__1_relaxed.cif,-0.9454752,SrTl2HgSe4_gen_11889_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Sm3Mg2In_gen_6492_relaxed__1_relaxed.cif,-0.0008171573,-2.55093898948948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Mg2In_gen_6492_relaxed__1_relaxed.cif,-0.23654443,Sm3Mg2In_gen_6492_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ScSiOs_gen_11991_relaxed__1_relaxed.cif,0.00021896884,-3.903112643235396,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScSiOs_gen_11991_relaxed__1_relaxed.cif,-0.7693012,ScSiOs_gen_11991_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_SrCa2HgN_gen_3848_relaxed__1_relaxed.cif,1.0031769,-3.744647939058143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCa2HgN_gen_3848_relaxed__1_relaxed.cif,-0.71802866,SrCa2HgN_gen_3848_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_Sm4CNO2_gen_10131_relaxed__1_relaxed.cif,-0.001495365,-12.379204461302455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4CNO2_gen_10131_relaxed__1_relaxed.cif,-1.1455716,Sm4CNO2_gen_10131_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Sm2Si5Ru_gen_6745_relaxed__1_relaxed.cif,-0.00037398934,-2.820150254459888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Si5Ru_gen_6745_relaxed__1_relaxed.cif,-0.5643941,Sm2Si5Ru_gen_6745_relaxed__1,5.333333333333333,2.2852182001336816
CrystalLLM-with-sg,formula_Sm7Ho2Tm5_gen_8253_relaxed__1_relaxed.cif,-0.0005615577,-0.5413018019681043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm7Ho2Tm5_gen_8253_relaxed__1_relaxed.cif,0.08155808,Sm7Ho2Tm5_gen_8253_relaxed__1,7.0,1.8439088914585775
CrystalLLM-with-sg,formula_ScSnHgGeBiPb3S10_gen_3934_relaxed__1_relaxed.cif,0.999501,-0.4977519409675179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScSnHgGeBiPb3S10_gen_3934_relaxed__1_relaxed.cif,-0.99639285,ScSnHgGeBiPb3S10_gen_3934_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-with-sg,formula_Sm11Hg5Pd4_gen_6660_relaxed__1_relaxed.cif,-1.4591962e-05,-0.8416844779551006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm11Hg5Pd4_gen_6660_relaxed__1_relaxed.cif,-0.5878866,Sm11Hg5Pd4_gen_6660_relaxed__1,4.0625,1.8864235340983213
CrystalLLM-with-sg,formula_Sr3HN_gen_1877_relaxed__1_relaxed.cif,0.99705994,-0.2816784688588972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3HN_gen_1877_relaxed__1_relaxed.cif,-0.65880275,Sr3HN_gen_1877_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_Sr3(ZnSb2)2_gen_5334_relaxed__1_relaxed.cif,-0.0014647245,-0.3527775566066455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3(ZnSb2)2_gen_5334_relaxed__1_relaxed.cif,-0.81515396,Sr3(ZnSb2)2_gen_5334_relaxed__1,4.888888888888889,4.175176495123541
CrystalLLM-with-sg,formula_Sr2CaCdO4_gen_5531_relaxed__1_relaxed.cif,0.9512435,-1.6019399289040632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CaCdO4_gen_5531_relaxed__1_relaxed.cif,-2.157396,Sr2CaCdO4_gen_5531_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_SnPb2Au_gen_10945_relaxed__1_relaxed.cif,-0.00073804706,-0.2756585938272796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnPb2Au_gen_10945_relaxed__1_relaxed.cif,0.016039148,SnPb2Au_gen_10945_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sc3SbC_gen_3249_relaxed__1_relaxed.cif,-0.0009820983,8.65948488893864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc3SbC_gen_3249_relaxed__1_relaxed.cif,-0.9402809,Sc3SbC_gen_3249_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Sr2ScNbO6_gen_1593_relaxed__1_relaxed.cif,-0.0042233355,-1.955546210244584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2ScNbO6_gen_1593_relaxed__1_relaxed.cif,-1.5322663,Sr2ScNbO6_gen_1593_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Sr4LiZn13Ni_gen_7993_relaxed__1_relaxed.cif,-0.00053019077,-1.5376563524014589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4LiZn13Ni_gen_7993_relaxed__1_relaxed.cif,-0.23487473,Sr4LiZn13Ni_gen_7993_relaxed__1,5.5,1.541103500742244
CrystalLLM-with-sg,formula_SmGaGe2_gen_4234_relaxed__1_relaxed.cif,-0.00078339875,-8.263668164113965e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmGaGe2_gen_4234_relaxed__1_relaxed.cif,-0.29938322,SmGaGe2_gen_4234_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Ta(VSi)2_gen_4452_relaxed__1_relaxed.cif,-1.7743558e-05,-1.645552381145003e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta(VSi)2_gen_4452_relaxed__1_relaxed.cif,-0.5909645,Ta(VSi)2_gen_4452_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_SmDyGaRh_gen_8211_relaxed__1_relaxed.cif,-0.0010389686,-1.1953860581235989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDyGaRh_gen_8211_relaxed__1_relaxed.cif,-0.6615944,SmDyGaRh_gen_8211_relaxed__1,5.2,1.6
CrystalLLM-with-sg,formula_SmHoZnHg_gen_9660_relaxed__1_relaxed.cif,-0.0016418323,-0.0273565157344967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmHoZnHg_gen_9660_relaxed__1_relaxed.cif,-0.39840263,SmHoZnHg_gen_9660_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr2CoSnN_gen_7108_relaxed__1_relaxed.cif,-0.00047166273,-2.0698519956574986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CoSnN_gen_7108_relaxed__1_relaxed.cif,-0.5455237,Sr2CoSnN_gen_7108_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Ta3Ru_gen_10199_relaxed__1_relaxed.cif,-0.000612922,-2.8026113342016887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3Ru_gen_10199_relaxed__1_relaxed.cif,-0.32636896,Ta3Ru_gen_10199_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sr3Y(GeO4)2_gen_6456_relaxed__1_relaxed.cif,0.99873066,-2.9963281282663385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Y(GeO4)2_gen_6456_relaxed__1_relaxed.cif,-2.9843898,Sr3Y(GeO4)2_gen_6456_relaxed__1,2.142857142857143,1.8844151368961315
CrystalLLM-with-sg,formula_SnHgPd6_gen_5010_relaxed__1_relaxed.cif,8.809939e-05,-1.6279998430620872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnHgPd6_gen_5010_relaxed__1_relaxed.cif,-0.16179371,SnHgPd6_gen_5010_relaxed__1,6.8,1.4696938456699067
CrystalLLM-with-sg,formula_SmAs2_gen_11018_relaxed__1_relaxed.cif,-0.0015339628,-0.3843622065438619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmAs2_gen_11018_relaxed__1_relaxed.cif,-0.9949701,SmAs2_gen_11018_relaxed__1,3.6666666666666665,3.7712361663282534
CrystalLLM-with-sg,formula_Sr3Si5Pd12_gen_2438_relaxed__1_relaxed.cif,0.00081509724,-0.045904623245729,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Si5Pd12_gen_2438_relaxed__1_relaxed.cif,-0.7587769,Sr3Si5Pd12_gen_2438_relaxed__1,4.444444444444445,1.9782770905294282
CrystalLLM-with-sg,formula_Sr8CrPbO10_gen_6299_relaxed__1_relaxed.cif,0.9988469,-0.1353835075317186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr8CrPbO10_gen_6299_relaxed__1_relaxed.cif,-2.289577,Sr8CrPbO10_gen_6299_relaxed__1,2.8,1.8055470085267786
CrystalLLM-with-sg,formula_Sm2As4Pd3Rh_gen_10711_relaxed__1_relaxed.cif,-2.7507544e-05,-0.1431004822589363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2As4Pd3Rh_gen_10711_relaxed__1_relaxed.cif,-0.8991964,Sm2As4Pd3Rh_gen_10711_relaxed__1,6.222222222222222,4.2105100714436485
CrystalLLM-with-sg,formula_Sr2PPd_gen_11765_relaxed__1_relaxed.cif,-0.0012448803,-7.704556668963784e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2PPd_gen_11765_relaxed__1_relaxed.cif,-0.9232986,Sr2PPd_gen_11765_relaxed__1,6.0,2.5495097567963922
CrystalLLM-with-sg,formula_ScCo2Sn_gen_667_relaxed__1_relaxed.cif,-0.0013173819,-3.811278320163239,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCo2Sn_gen_667_relaxed__1_relaxed.cif,0.28287116,ScCo2Sn_gen_667_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm2FeCu3Sb4_gen_9783_relaxed__1_relaxed.cif,-0.00011420995,-1.2898734943920644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2FeCu3Sb4_gen_9783_relaxed__1_relaxed.cif,-0.46828148,Sm2FeCu3Sb4_gen_9783_relaxed__1,5.6,1.9595917942265426
CrystalLLM-with-sg,formula_SiPd2_gen_10258_relaxed__1_relaxed.cif,0.0009882003,-1.4615516024337052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiPd2_gen_10258_relaxed__1_relaxed.cif,-0.5268157,SiPd2_gen_10258_relaxed__1,5.2,1.469693845669907
CrystalLLM-with-sg,formula_TaF5_gen_7314_relaxed__1_relaxed.cif,1.0008687,-2.5048867647565416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaF5_gen_7314_relaxed__1_relaxed.cif,-3.6326904,TaF5_gen_7314_relaxed__1,2.0,1.8257418583505538
CrystalLLM-with-sg,formula_ScMn2Ga2C_gen_9713_relaxed__1_relaxed.cif,-0.0018540174,-1.4277775513264925e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScMn2Ga2C_gen_9713_relaxed__1_relaxed.cif,-0.32731384,ScMn2Ga2C_gen_9713_relaxed__1,4.666666666666667,2.68741924943285
CrystalLLM-with-sg,formula_Sr2SbPb3Au4_gen_4552_relaxed__1_relaxed.cif,-0.00027957186,-1.0656440567069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2SbPb3Au4_gen_4552_relaxed__1_relaxed.cif,-0.46024296,Sr2SbPb3Au4_gen_4552_relaxed__1,3.111111111111111,1.5234788000891208
CrystalLLM-with-sg,formula_Sr3CaPt_gen_1198_relaxed__1_relaxed.cif,-0.0017840713,-9.485814857917569e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3CaPt_gen_1198_relaxed__1_relaxed.cif,-0.7867112,Sr3CaPt_gen_1198_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Sm4HSe9_gen_537_relaxed__1_relaxed.cif,1.0001943,-0.2981533159096475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4HSe9_gen_537_relaxed__1_relaxed.cif,-1.4417416,Sm4HSe9_gen_537_relaxed__1,3.142857142857143,1.9219462924391015
CrystalLLM-with-sg,formula_SmBiO3_gen_10591_relaxed__1_relaxed.cif,1.0002601,-1.653196539486815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmBiO3_gen_10591_relaxed__1_relaxed.cif,-1.3164492,SmBiO3_gen_10591_relaxed__1,2.2,1.4696938456699067
CrystalLLM-with-sg,formula_Sm2CdAg4Sn3_gen_3047_relaxed__1_relaxed.cif,6.573647e-05,-0.0224218567025264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2CdAg4Sn3_gen_3047_relaxed__1_relaxed.cif,-0.6162424,Sm2CdAg4Sn3_gen_3047_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr2HgAu_gen_8564_relaxed__1_relaxed.cif,-0.00093699247,2.495794639853525e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2HgAu_gen_8564_relaxed__1_relaxed.cif,-0.63553905,Sr2HgAu_gen_8564_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm2(DyHo)3_gen_1332_relaxed__1_relaxed.cif,-0.00067223236,-7.953495094391024e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2(DyHo)3_gen_1332_relaxed__1_relaxed.cif,0.034034625,Sm2(DyHo)3_gen_1332_relaxed__1,7.714285714285714,1.1605769149479943
CrystalLLM-with-sg,formula_Sm3Zn2Hg3_gen_3791_relaxed__1_relaxed.cif,-0.0010916106,-1.3847657232771289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Zn2Hg3_gen_3791_relaxed__1_relaxed.cif,-0.24819706,Sm3Zn2Hg3_gen_3791_relaxed__1,3.6,2.870540018881465
CrystalLLM-with-sg,formula_Sr5Tm3O10_gen_9321_relaxed__1_relaxed.cif,0.9992138,-3.1300540359177664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr5Tm3O10_gen_9321_relaxed__1_relaxed.cif,-2.7390215,Sr5Tm3O10_gen_9321_relaxed__1,2.888888888888889,1.5947444549341472
CrystalLLM-with-sg,formula_Ta2(NbW)3_gen_347_relaxed__1_relaxed.cif,0.0022668913,-8.523838059487542e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2(NbW)3_gen_347_relaxed__1_relaxed.cif,-0.070841216,Ta2(NbW)3_gen_347_relaxed__1,5.571428571428571,2.290174220268771
CrystalLLM-with-sg,formula_Sr3Tb(SO)2_gen_10862_relaxed__1_relaxed.cif,0.0016924031,-8.378583421590404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Tb(SO)2_gen_10862_relaxed__1_relaxed.cif,-2.5960574,Sr3Tb(SO)2_gen_10862_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Sc6Ag3H2_gen_3592_relaxed__1_relaxed.cif,0.00071969256,-16.775822948674502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc6Ag3H2_gen_3592_relaxed__1_relaxed.cif,-0.33331704,Sc6Ag3H2_gen_3592_relaxed__1,2.5,1.6072751268321592
CrystalLLM-with-sg,formula_Sr2AgGe4Au3_gen_2777_relaxed__1_relaxed.cif,0.00046402588,-2.019622195881577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2AgGe4Au3_gen_2777_relaxed__1_relaxed.cif,-0.45928916,Sr2AgGe4Au3_gen_2777_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_Sr2AlSiAu5_gen_7620_relaxed__1_relaxed.cif,0.0007537715,-0.5269660826178562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2AlSiAu5_gen_7620_relaxed__1_relaxed.cif,-0.5083035,Sr2AlSiAu5_gen_7620_relaxed__1,5.142857142857143,3.0438965360946453
CrystalLLM-with-sg,formula_Sn2GeO4_gen_2051_relaxed__1_relaxed.cif,1.0008775,-0.9305507714463092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn2GeO4_gen_2051_relaxed__1_relaxed.cif,-1.6709266,Sn2GeO4_gen_2051_relaxed__1,1.8571428571428572,1.124858267715973
CrystalLLM-with-sg,formula_ScTiPd7_gen_4859_relaxed__1_relaxed.cif,0.00020343065,-3.223234332151756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTiPd7_gen_4859_relaxed__1_relaxed.cif,-0.47035587,ScTiPd7_gen_4859_relaxed__1,5.285714285714286,2.864276807966203
CrystalLLM-with-sg,formula_Sr5LiN2_gen_1747_relaxed__1_relaxed.cif,-0.0012189373,-9.008999600580369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr5LiN2_gen_1747_relaxed__1_relaxed.cif,0.47971216,Sr5LiN2_gen_1747_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_SnPd5_gen_1711_relaxed__1_relaxed.cif,-0.00015558302,-2.1380915574378303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnPd5_gen_1711_relaxed__1_relaxed.cif,-0.34812218,SnPd5_gen_1711_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm7Sc_gen_9384_relaxed__1_relaxed.cif,-0.0012713298,-0.1474496021825334,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm7Sc_gen_9384_relaxed__1_relaxed.cif,0.11407632,Sm7Sc_gen_9384_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_SiBiAu5_gen_8726_relaxed__1_relaxed.cif,0.0012475923,-2.072192660621273,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiBiAu5_gen_8726_relaxed__1_relaxed.cif,0.0185588,SiBiAu5_gen_8726_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-with-sg,formula_Sm2YCuTe5_gen_4342_relaxed__1_relaxed.cif,1.005478,-0.5445104712300286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2YCuTe5_gen_4342_relaxed__1_relaxed.cif,-1.2554573,Sm2YCuTe5_gen_4342_relaxed__1,3.857142857142857,1.9587584572574408
CrystalLLM-with-sg,formula_Sr4Li3ZnPd4_gen_7539_relaxed__1_relaxed.cif,-0.00038873404,-6.744705090946835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Li3ZnPd4_gen_7539_relaxed__1_relaxed.cif,-0.4011858,Sr4Li3ZnPd4_gen_7539_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_SrCdIn_gen_7998_relaxed__1_relaxed.cif,-0.0008576587,-0.4880106208264824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCdIn_gen_7998_relaxed__1_relaxed.cif,-0.40744525,SrCdIn_gen_7998_relaxed__1,6.0,2.6832815729997477
CrystalLLM-with-sg,formula_ScGa2Sn_gen_1055_relaxed__1_relaxed.cif,-0.0007857345,-2.926646631350893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScGa2Sn_gen_1055_relaxed__1_relaxed.cif,-0.5475214,ScGa2Sn_gen_1055_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_SiGeP_gen_3192_relaxed__1_relaxed.cif,0.00090611354,-2.170016809360006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiGeP_gen_3192_relaxed__1_relaxed.cif,0.35550597,SiGeP_gen_3192_relaxed__1,3.6666666666666665,3.091206165165235
CrystalLLM-with-sg,formula_SmDyErCd_gen_4729_relaxed__1_relaxed.cif,-0.0005805008,-7.278213345038134e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDyErCd_gen_4729_relaxed__1_relaxed.cif,-0.14577901,SmDyErCd_gen_4729_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_SmDy3(TmAs3)2_gen_5995_relaxed__1_relaxed.cif,-0.0013554245,-1.373917158427264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy3(TmAs3)2_gen_5995_relaxed__1_relaxed.cif,-1.3032564,SmDy3(TmAs3)2_gen_5995_relaxed__1,4.0,1.0690449676496976
CrystalLLM-with-sg,formula_SrCaMnCl6_gen_6810_relaxed__1_relaxed.cif,0.997934,-4.032962489592777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCaMnCl6_gen_6810_relaxed__1_relaxed.cif,-2.1583722,SrCaMnCl6_gen_6810_relaxed__1,4.333333333333333,4.109609335312651
CrystalLLM-with-sg,formula_Sm2(Cu2P)3_gen_11308_relaxed__1_relaxed.cif,0.00013231486,4.1726553445647234e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2(Cu2P)3_gen_11308_relaxed__1_relaxed.cif,-0.65132517,Sm2(Cu2P)3_gen_11308_relaxed__1,6.0,4.30644337539164
CrystalLLM-with-sg,formula_Ta5Mo_gen_1626_relaxed__1_relaxed.cif,-0.00016067177,-4.82870831407716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta5Mo_gen_1626_relaxed__1_relaxed.cif,0.6354083,Ta5Mo_gen_1626_relaxed__1,5.75,1.0897247358851685
CrystalLLM-with-sg,formula_SnHgN_gen_8942_relaxed__1_relaxed.cif,0.0006336346,-3.0326149313132063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnHgN_gen_8942_relaxed__1_relaxed.cif,0.3351092,SnHgN_gen_8942_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Ta2Os_gen_7968_relaxed__1_relaxed.cif,-0.0024290644,-3.4023718137887253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2Os_gen_7968_relaxed__1_relaxed.cif,1.3541083,Ta2Os_gen_7968_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Sm3InS6_gen_9369_relaxed__1_relaxed.cif,0.9990158,-0.6141733423806114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3InS6_gen_9369_relaxed__1_relaxed.cif,-1.8001325,Sm3InS6_gen_9369_relaxed__1,3.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_SmDy3(TmSc)4_gen_3540_relaxed__1_relaxed.cif,0.00010505691,-0.6824111712377411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy3(TmSc)4_gen_3540_relaxed__1_relaxed.cif,-0.58141017,SmDy3(TmSc)4_gen_3540_relaxed__1,7.0,1.6832508230603465
CrystalLLM-with-sg,formula_Sm8Te3PbSe4_gen_11545_relaxed__1_relaxed.cif,0.00019397587,-1.8934384403315407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm8Te3PbSe4_gen_11545_relaxed__1_relaxed.cif,-1.3140997,Sm8Te3PbSe4_gen_11545_relaxed__1,5.25,1.299038105676658
CrystalLLM-with-sg,formula_ScAl4Ir5_gen_2033_relaxed__1_relaxed.cif,0.0006410666,-1.8602388266242296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScAl4Ir5_gen_2033_relaxed__1_relaxed.cif,-0.9154998,ScAl4Ir5_gen_2033_relaxed__1,5.25,4.085033659592048
CrystalLLM-with-sg,formula_ScCuAg2_gen_10845_relaxed__1_relaxed.cif,0.0005753562,-0.1939413056753515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCuAg2_gen_10845_relaxed__1_relaxed.cif,-0.22923163,ScCuAg2_gen_10845_relaxed__1,9.5,0.8660254037844386
CrystalLLM-with-sg,formula_Sr2EuMg_gen_3820_relaxed__1_relaxed.cif,-0.0020378977,-3.7526530983989074e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2EuMg_gen_3820_relaxed__1_relaxed.cif,-0.051820308,Sr2EuMg_gen_3820_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Sn5PbSe8_gen_7855_relaxed__1_relaxed.cif,0.64309585,-0.594515770026796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn5PbSe8_gen_7855_relaxed__1_relaxed.cif,-0.5182393,Sn5PbSe8_gen_7855_relaxed__1,2.8333333333333335,0.6871842709362768
CrystalLLM-with-sg,formula_Sc4ZnPd3_gen_3159_relaxed__1_relaxed.cif,-9.373203e-05,-3.410463271164761,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc4ZnPd3_gen_3159_relaxed__1_relaxed.cif,-0.8354535,Sc4ZnPd3_gen_3159_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrHPd3_gen_11219_relaxed__1_relaxed.cif,-0.00051067397,-13.066789466146346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrHPd3_gen_11219_relaxed__1_relaxed.cif,-0.43271497,SrHPd3_gen_11219_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Sn4Au7_gen_4467_relaxed__1_relaxed.cif,0.001440011,-0.9836059533178552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn4Au7_gen_4467_relaxed__1_relaxed.cif,-0.086453825,Sn4Au7_gen_4467_relaxed__1,5.666666666666667,1.4337208778404378
CrystalLLM-with-sg,formula_SmDy6In_gen_11224_relaxed__1_relaxed.cif,-0.00067868084,-5.387537385340058e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy6In_gen_11224_relaxed__1_relaxed.cif,-0.10459769,SmDy6In_gen_11224_relaxed__1,8.571428571428571,2.1946130708196026
CrystalLLM-with-sg,formula_SrCdGa2Au_gen_5331_relaxed__1_relaxed.cif,0.00017544627,-0.7330684778643587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCdGa2Au_gen_5331_relaxed__1_relaxed.cif,-0.47419626,SrCdGa2Au_gen_5331_relaxed__1,4.0,1.2909944487358056
CrystalLLM-with-sg,formula_Sr2SnN3_gen_2753_relaxed__1_relaxed.cif,0.0010267645,-0.3431468959395691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2SnN3_gen_2753_relaxed__1_relaxed.cif,0.028079778,Sr2SnN3_gen_2753_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Sm2MgIr2_gen_9820_relaxed__1_relaxed.cif,-0.00030837208,-6.990376648948095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2MgIr2_gen_9820_relaxed__1_relaxed.cif,-0.614262,Sm2MgIr2_gen_9820_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Sc6TlBi_gen_2615_relaxed__1_relaxed.cif,-0.0013213493,-1.6349666685592616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc6TlBi_gen_2615_relaxed__1_relaxed.cif,-0.37152976,Sc6TlBi_gen_2615_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-with-sg,formula_Sm2TlHg2_gen_253_relaxed__1_relaxed.cif,-0.0021456257,-0.1596876921679437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2TlHg2_gen_253_relaxed__1_relaxed.cif,-0.41943732,Sm2TlHg2_gen_253_relaxed__1,6.0,1.0954451150103321
CrystalLLM-with-sg,formula_Sn4Pt2Rh_gen_11856_relaxed__1_relaxed.cif,0.0014463812,-0.0345880355094076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn4Pt2Rh_gen_11856_relaxed__1_relaxed.cif,-0.509779,Sn4Pt2Rh_gen_11856_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm8Te3P3Se2_gen_10277_relaxed__1_relaxed.cif,-9.255484e-05,-2.409876169769968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm8Te3P3Se2_gen_10277_relaxed__1_relaxed.cif,-1.6574053,Sm8Te3P3Se2_gen_10277_relaxed__1,3.25,1.299038105676658
CrystalLLM-with-sg,formula_Sm5Ho2Tm_gen_11293_relaxed__1_relaxed.cif,-0.0004422553,-1.4679280706682796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Ho2Tm_gen_11293_relaxed__1_relaxed.cif,0.50976324,Sm5Ho2Tm_gen_11293_relaxed__1,4.888888888888889,3.1071403231354586
CrystalLLM-with-sg,formula_Sr3Sc3PbSe11_gen_1902_relaxed__1_relaxed.cif,1.0003334,-0.1013754454403417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Sc3PbSe11_gen_1902_relaxed__1_relaxed.cif,-1.6992553,Sr3Sc3PbSe11_gen_1902_relaxed__1,2.466666666666667,1.8926759422104522
CrystalLLM-with-sg,formula_SrCaAu3_gen_4426_relaxed__1_relaxed.cif,-0.0006453991,-9.166764561813548e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCaAu3_gen_4426_relaxed__1_relaxed.cif,-0.7943357,SrCaAu3_gen_4426_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm6InSn_gen_2608_relaxed__1_relaxed.cif,-0.00016257912,-7.34231129882443e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6InSn_gen_2608_relaxed__1_relaxed.cif,-0.20225544,Sm6InSn_gen_2608_relaxed__1,4.666666666666667,2.094967514996089
CrystalLLM-with-sg,formula_Sm4AsPbSe2_gen_10825_relaxed__1_relaxed.cif,0.9994297,-0.0972713704777292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4AsPbSe2_gen_10825_relaxed__1_relaxed.cif,-1.9012667,Sm4AsPbSe2_gen_10825_relaxed__1,4.0,0.6666666666666666
CrystalLLM-with-sg,formula_Ta2ZnCo3_gen_4354_relaxed__1_relaxed.cif,-0.0004714951,5.620459234952612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2ZnCo3_gen_4354_relaxed__1_relaxed.cif,-0.15113837,Ta2ZnCo3_gen_4354_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_Sr2YMoO6_gen_3339_relaxed__1_relaxed.cif,1.0001705,-1.442753220258635e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2YMoO6_gen_3339_relaxed__1_relaxed.cif,-2.993449,Sr2YMoO6_gen_3339_relaxed__1,3.4,2.154065922853802
CrystalLLM-with-sg,formula_Sr2Ga2Rh_gen_8081_relaxed__1_relaxed.cif,-0.001321435,-2.0488599853906722e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Ga2Rh_gen_8081_relaxed__1_relaxed.cif,-0.3332588,Sr2Ga2Rh_gen_8081_relaxed__1,9.142857142857142,1.456862718169367
CrystalLLM-with-sg,formula_SrZn5_gen_11623_relaxed__1_relaxed.cif,-0.002555646,6.792289951700012e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrZn5_gen_11623_relaxed__1_relaxed.cif,-0.23040554,SrZn5_gen_11623_relaxed__1,9.0,4.123105625617661
CrystalLLM-with-sg,formula_Sr6Bi2Te3Se_gen_3451_relaxed__1_relaxed.cif,0.999172,-1.7833801963555294e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr6Bi2Te3Se_gen_3451_relaxed__1_relaxed.cif,-1.6299415,Sr6Bi2Te3Se_gen_3451_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm7Tm2Cd9_gen_3746_relaxed__1_relaxed.cif,-0.00054131076,-0.0066157221950482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm7Tm2Cd9_gen_3746_relaxed__1_relaxed.cif,0.031659752,Sm7Tm2Cd9_gen_3746_relaxed__1,9.222222222222221,1.8121673811444545
CrystalLLM-with-sg,formula_Sm2Dy9_gen_10143_relaxed__1_relaxed.cif,-0.0006005019,-2.30194137840423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Dy9_gen_10143_relaxed__1_relaxed.cif,0.630255,Sm2Dy9_gen_10143_relaxed__1,6.0,1.6733200530681511
CrystalLLM-with-sg,formula_SmHoErAl_gen_3810_relaxed__1_relaxed.cif,-0.00075806305,-1.7818361975610235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmHoErAl_gen_3810_relaxed__1_relaxed.cif,-0.14154288,SmHoErAl_gen_3810_relaxed__1,7.75,1.6393596310755
CrystalLLM-with-sg,formula_SeF14_gen_9144_relaxed__1_relaxed.cif,1.0014095,-0.7414481316079022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SeF14_gen_9144_relaxed__1_relaxed.cif,-1.1850396,SeF14_gen_9144_relaxed__1,1.4666666666666666,1.2578641509408803
CrystalLLM-with-sg,formula_ScIr2Pb_gen_3158_relaxed__1_relaxed.cif,0.00010249019,-5.614949667792333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScIr2Pb_gen_3158_relaxed__1_relaxed.cif,0.16467053,ScIr2Pb_gen_3158_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_SmBeRh3_gen_1131_relaxed__1_relaxed.cif,-0.0016351193,-6.670221055642737e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmBeRh3_gen_1131_relaxed__1_relaxed.cif,-0.6899986,SmBeRh3_gen_1131_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Sr2InSn4Au3_gen_7325_relaxed__1_relaxed.cif,0.0014014542,-1.0099625049747407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2InSn4Au3_gen_7325_relaxed__1_relaxed.cif,-0.46811035,Sr2InSn4Au3_gen_7325_relaxed__1,5.4,1.8547236990991407
CrystalLLM-with-sg,formula_Sm4Dy3Y_gen_8108_relaxed__1_relaxed.cif,-0.0008056089,-1.2961455173715817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Dy3Y_gen_8108_relaxed__1_relaxed.cif,0.02886282,Sm4Dy3Y_gen_8108_relaxed__1,10.4,1.8547236990991407
CrystalLLM-with-sg,formula_Ta2NbRu_gen_4267_relaxed__1_relaxed.cif,0.0006841868,-5.02217023606703e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2NbRu_gen_4267_relaxed__1_relaxed.cif,-0.2683489,Ta2NbRu_gen_4267_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ScZnGa2_gen_3647_relaxed__1_relaxed.cif,-0.0008841902,-7.438925385864837e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScZnGa2_gen_3647_relaxed__1_relaxed.cif,-0.4554719,ScZnGa2_gen_3647_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Sm6P3S2Br_gen_3036_relaxed__1_relaxed.cif,-0.001108434,-5.050482632586298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6P3S2Br_gen_3036_relaxed__1_relaxed.cif,-1.3175813,Sm6P3S2Br_gen_3036_relaxed__1,3.142857142857143,1.4568627181693672
CrystalLLM-with-sg,formula_SrCa2Tl_gen_9451_relaxed__1_relaxed.cif,-0.003140539,-0.0517493120767306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCa2Tl_gen_9451_relaxed__1_relaxed.cif,-0.2634666,SrCa2Tl_gen_9451_relaxed__1,6.5,1.5
CrystalLLM-with-sg,formula_Sr2(Ag2Au)3_gen_10321_relaxed__1_relaxed.cif,0.0002684109,-1.0024160968127187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2(Ag2Au)3_gen_10321_relaxed__1_relaxed.cif,-0.22903717,Sr2(Ag2Au)3_gen_10321_relaxed__1,6.0,1.9364916731037085
CrystalLLM-with-sg,formula_SrGaAgSbP_gen_6754_relaxed__1_relaxed.cif,0.0008445084,-2.397793504821822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGaAgSbP_gen_6754_relaxed__1_relaxed.cif,-0.38250083,SrGaAgSbP_gen_6754_relaxed__1,4.6,3.32264954516723
CrystalLLM-with-sg,formula_Sr2Tl4BiPd3_gen_5238_relaxed__1_relaxed.cif,-0.0029847473,-0.738168122576602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Tl4BiPd3_gen_5238_relaxed__1_relaxed.cif,-0.385953,Sr2Tl4BiPd3_gen_5238_relaxed__1,5.2727272727272725,1.4826824027545535
CrystalLLM-with-sg,formula_Sr3Ga3Pd4_gen_7070_relaxed__1_relaxed.cif,-0.000535585,-0.9882427268465338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Ga3Pd4_gen_7070_relaxed__1_relaxed.cif,-0.6751139,Sr3Ga3Pd4_gen_7070_relaxed__1,4.666666666666667,3.3499585403736307
CrystalLLM-with-sg,formula_Sm6HoTl_gen_1143_relaxed__1_relaxed.cif,-0.00082754716,-0.2202460320610895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6HoTl_gen_1143_relaxed__1_relaxed.cif,0.11651564,Sm6HoTl_gen_1143_relaxed__1,7.166666666666667,1.6244657241348273
CrystalLLM-with-sg,formula_SmGeI_gen_8331_relaxed__1_relaxed.cif,-0.0006831698,-6.317963765691875e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmGeI_gen_8331_relaxed__1_relaxed.cif,-1.1901085,SmGeI_gen_8331_relaxed__1,5.0,2.8284271247461903
CrystalLLM-with-sg,formula_SrLi4PdPb2_gen_4811_relaxed__1_relaxed.cif,-0.001492925,-1.31089180849232e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi4PdPb2_gen_4811_relaxed__1_relaxed.cif,-0.40891185,SrLi4PdPb2_gen_4811_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_Sm2HoPt7_gen_4041_relaxed__1_relaxed.cif,-0.0008662902,-1.1810995810409708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2HoPt7_gen_4041_relaxed__1_relaxed.cif,-1.1801825,Sm2HoPt7_gen_4041_relaxed__1,6.4,1.3564659966250536
CrystalLLM-with-sg,formula_Ta2Nb2V_gen_11805_relaxed__1_relaxed.cif,0.0013764799,-2.5336562128108566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2Nb2V_gen_11805_relaxed__1_relaxed.cif,0.26146188,Ta2Nb2V_gen_11805_relaxed__1,6.4,1.4966629547095764
CrystalLLM-with-sg,formula_SnBiPb5SBr4_gen_5431_relaxed__1_relaxed.cif,0.9985993,-0.4084930922912358,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBiPb5SBr4_gen_5431_relaxed__1_relaxed.cif,-0.6862967,SnBiPb5SBr4_gen_5431_relaxed__1,2.9166666666666665,1.552328000849763
CrystalLLM-with-sg,formula_Ta2Mo3_gen_4042_relaxed__1_relaxed.cif,-0.00045096502,-5.678416189320006e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2Mo3_gen_4042_relaxed__1_relaxed.cif,-0.13956273,Ta2Mo3_gen_4042_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm2Y2Ho7Er_gen_8367_relaxed__1_relaxed.cif,-0.0007908456,-0.0579876248816016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Y2Ho7Er_gen_8367_relaxed__1_relaxed.cif,0.055446193,Sm2Y2Ho7Er_gen_8367_relaxed__1,7.333333333333333,3.39934634239519
CrystalLLM-with-sg,formula_SnH2PbF8_gen_10895_relaxed__1_relaxed.cif,-0.00020321086,-9.66574862375199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnH2PbF8_gen_10895_relaxed__1_relaxed.cif,-2.0660799,SnH2PbF8_gen_10895_relaxed__1,8.0,2.6186146828319083
CrystalLLM-with-sg,formula_Sc5Ni2_gen_210_relaxed__1_relaxed.cif,-0.00053681433,-1.523509811338131e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5Ni2_gen_210_relaxed__1_relaxed.cif,-0.42926353,Sc5Ni2_gen_210_relaxed__1,3.6,0.8
CrystalLLM-with-sg,formula_SmLu2In_gen_5983_relaxed__1_relaxed.cif,0.00018578768,-3.5385524444091854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmLu2In_gen_5983_relaxed__1_relaxed.cif,-0.23581505,SmLu2In_gen_5983_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sr2ZnAgHg6_gen_5896_relaxed__1_relaxed.cif,-0.00027990714,-1.043820673671204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2ZnAgHg6_gen_5896_relaxed__1_relaxed.cif,-0.20990591,Sr2ZnAgHg6_gen_5896_relaxed__1,3.4545454545454546,0.8907235428302467
CrystalLLM-with-sg,formula_ScCu_gen_2676_relaxed__1_relaxed.cif,-0.00017153844,-3.9932136739407135e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCu_gen_2676_relaxed__1_relaxed.cif,-0.27336416,ScCu_gen_2676_relaxed__1,8.0,1.0
CrystalLLM-with-sg,formula_Sm(GaNi)2_gen_5329_relaxed__1_relaxed.cif,-0.001484666,-1.4485672721865073e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm(GaNi)2_gen_5329_relaxed__1_relaxed.cif,-0.57842827,Sm(GaNi)2_gen_5329_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Ta2CoBRu5_gen_5380_relaxed__1_relaxed.cif,-0.0016254261,-1.2827508386598845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2CoBRu5_gen_5380_relaxed__1_relaxed.cif,-0.067139715,Ta2CoBRu5_gen_5380_relaxed__1,6.5,4.425306015783918
CrystalLLM-with-sg,formula_SrSnHg_gen_5322_relaxed__1_relaxed.cif,-0.00087571517,-0.7499370051891354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSnHg_gen_5322_relaxed__1_relaxed.cif,-0.44605023,SrSnHg_gen_5322_relaxed__1,5.5,2.598076211353316
CrystalLLM-with-sg,formula_Sm3Ni4Sn9_gen_5592_relaxed__1_relaxed.cif,0.0005239062,-1.3205074492392246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Ni4Sn9_gen_5592_relaxed__1_relaxed.cif,-0.5421427,Sm3Ni4Sn9_gen_5592_relaxed__1,4.0,2.3944379994757297
CrystalLLM-with-sg,formula_Sc3TlN_gen_6864_relaxed__1_relaxed.cif,-0.002447471,-1.442396522723967e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc3TlN_gen_6864_relaxed__1_relaxed.cif,-1.0923305,Sc3TlN_gen_6864_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Sm4Ho2Tm3_gen_10395_relaxed__1_relaxed.cif,-0.0004105568,-0.4413607004321507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Ho2Tm3_gen_10395_relaxed__1_relaxed.cif,0.019389763,Sm4Ho2Tm3_gen_10395_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sr2InSn3Pd4_gen_2695_relaxed__1_relaxed.cif,0.00030418858,-0.938827718792987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2InSn3Pd4_gen_2695_relaxed__1_relaxed.cif,-0.640018,Sr2InSn3Pd4_gen_2695_relaxed__1,5.0,2.9154759474226504
CrystalLLM-with-sg,formula_SmSc2Ga_gen_2908_relaxed__1_relaxed.cif,-0.0013546459,-0.9807225464238152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmSc2Ga_gen_2908_relaxed__1_relaxed.cif,-0.28134874,SmSc2Ga_gen_2908_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_SmTmHgIr_gen_4520_relaxed__1_relaxed.cif,-9.228662e-05,-1.4097984496034986e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmTmHgIr_gen_4520_relaxed__1_relaxed.cif,-0.68522763,SmTmHgIr_gen_4520_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr2GaI_gen_6590_relaxed__1_relaxed.cif,0.008781031,-0.3684708893310917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2GaI_gen_6590_relaxed__1_relaxed.cif,-1.1473761,Sr2GaI_gen_6590_relaxed__1,6.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_SrGePd_gen_10394_relaxed__1_relaxed.cif,-0.00013016164,-1.1548940456431081e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGePd_gen_10394_relaxed__1_relaxed.cif,-0.77040994,SrGePd_gen_10394_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_SmAuF6_gen_7907_relaxed__1_relaxed.cif,0.9999584,-0.7119571493640638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmAuF6_gen_7907_relaxed__1_relaxed.cif,-2.92321,SmAuF6_gen_7907_relaxed__1,2.75,2.277608394786075
CrystalLLM-with-sg,formula_ScAl2Ag(GeO4)2_gen_2091_relaxed__1_relaxed.cif,0.99912846,-0.3998571906368626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScAl2Ag(GeO4)2_gen_2091_relaxed__1_relaxed.cif,-2.3000004,ScAl2Ag(GeO4)2_gen_2091_relaxed__1,2.5833333333333335,0.8620067027323834
CrystalLLM-with-sg,formula_Sr4AgHg5_gen_1160_relaxed__1_relaxed.cif,0.00080845505,-0.9674787957797109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4AgHg5_gen_1160_relaxed__1_relaxed.cif,-0.2448647,Sr4AgHg5_gen_1160_relaxed__1,4.75,1.299038105676658
CrystalLLM-with-sg,formula_ScNi2RuC_gen_7593_relaxed__1_relaxed.cif,-0.00071587786,-1.540556155761614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScNi2RuC_gen_7593_relaxed__1_relaxed.cif,-0.19571355,ScNi2RuC_gen_7593_relaxed__1,2.8,0.9797958971132712
CrystalLLM-with-sg,formula_Sr2InGa6Ge_gen_7727_relaxed__1_relaxed.cif,-0.0006284192,-2.011731538265316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2InGa6Ge_gen_7727_relaxed__1_relaxed.cif,-0.32125095,Sr2InGa6Ge_gen_7727_relaxed__1,4.0,1.8973665961010275
CrystalLLM-with-sg,formula_SrTbHoSe3_gen_3269_relaxed__1_relaxed.cif,1.0005252,-7.564126289537696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTbHoSe3_gen_3269_relaxed__1_relaxed.cif,-2.0256312,SrTbHoSe3_gen_3269_relaxed__1,6.0,0.5773502691896257
CrystalLLM-with-sg,formula_Sn_gen_2464_relaxed__1_relaxed.cif,0.0005377382,-2.5358815307883228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn_gen_2464_relaxed__1_relaxed.cif,0.072653934,Sn_gen_2464_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sr2ErSb3Ir4_gen_3205_relaxed__1_relaxed.cif,-0.0002371706,-0.1194031741204582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2ErSb3Ir4_gen_3205_relaxed__1_relaxed.cif,-0.70593977,Sr2ErSb3Ir4_gen_3205_relaxed__1,6.0,3.7416573867739413
CrystalLLM-with-sg,formula_SrEuAl2_gen_10301_relaxed__1_relaxed.cif,-0.00085046515,-1.2606361352432076e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrEuAl2_gen_10301_relaxed__1_relaxed.cif,-0.02734153,SrEuAl2_gen_10301_relaxed__1,7.0,2.1213203435596424
CrystalLLM-with-sg,formula_SrSmTl2_gen_1161_relaxed__1_relaxed.cif,-0.0005189702,-0.2676810956468116,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSmTl2_gen_1161_relaxed__1_relaxed.cif,-0.2875061,SrSmTl2_gen_1161_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_Ta2Ge2Ir_gen_437_relaxed__1_relaxed.cif,0.00013682619,-1.2701682571237831,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2Ge2Ir_gen_437_relaxed__1_relaxed.cif,-0.38842183,Ta2Ge2Ir_gen_437_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Sr2BiPd_gen_9418_relaxed__1_relaxed.cif,0.00034750998,-2.1265157374025563,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2BiPd_gen_9418_relaxed__1_relaxed.cif,-0.79263806,Sr2BiPd_gen_9418_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_TaMnNb_gen_2800_relaxed__1_relaxed.cif,0.0008728057,-5.2161062966435734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaMnNb_gen_2800_relaxed__1_relaxed.cif,-0.112341344,TaMnNb_gen_2800_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm6Co2PtCl3_gen_1967_relaxed__1_relaxed.cif,0.0011065826,-4.029885030992268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6Co2PtCl3_gen_1967_relaxed__1_relaxed.cif,-1.8143399,Sm6Co2PtCl3_gen_1967_relaxed__1,2.5714285714285716,1.5907898179514348
CrystalLLM-with-sg,formula_Sm3(YS2)4_gen_4123_relaxed__1_relaxed.cif,-0.0013637096,-0.1116680650735419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3(YS2)4_gen_4123_relaxed__1_relaxed.cif,-1.8483596,Sm3(YS2)4_gen_4123_relaxed__1,3.6,1.019803902718557
CrystalLLM-with-sg,formula_Sm6CoTe2P2I_gen_435_relaxed__1_relaxed.cif,-0.0008053854,-0.0663743225212026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6CoTe2P2I_gen_435_relaxed__1_relaxed.cif,-0.97058785,Sm6CoTe2P2I_gen_435_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-with-sg,formula_Sr2HfScP4_gen_9825_relaxed__1_relaxed.cif,0.9995512,-2.9219523479002283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2HfScP4_gen_9825_relaxed__1_relaxed.cif,-1.2021149,Sr2HfScP4_gen_9825_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_SrDy(TlS2)2_gen_6797_relaxed__1_relaxed.cif,1.0010926,-2.826625645810511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrDy(TlS2)2_gen_6797_relaxed__1_relaxed.cif,-1.6136817,SrDy(TlS2)2_gen_6797_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_SrHg5_gen_1426_relaxed__1_relaxed.cif,-0.00062024966,-6.116067109421752e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrHg5_gen_1426_relaxed__1_relaxed.cif,-0.38392055,SrHg5_gen_1426_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_Sm2Ho3Er5Tm2_gen_9233_relaxed__1_relaxed.cif,-0.0005591661,-0.2798700396732934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Ho3Er5Tm2_gen_9233_relaxed__1_relaxed.cif,0.016140252,Sm2Ho3Er5Tm2_gen_9233_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm3MgO_gen_9528_relaxed__1_relaxed.cif,-0.0013745204,-1.0772094057888126e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3MgO_gen_9528_relaxed__1_relaxed.cif,-1.2362136,Sm3MgO_gen_9528_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_SnPdCl6_gen_3563_relaxed__1_relaxed.cif,-0.00066161156,-2.299996810850419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnPdCl6_gen_3563_relaxed__1_relaxed.cif,-0.73995984,SnPdCl6_gen_3563_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Sm2DyHo_gen_4601_relaxed__1_relaxed.cif,-0.00058088824,-0.2009168793430827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2DyHo_gen_4601_relaxed__1_relaxed.cif,0.035988614,Sm2DyHo_gen_4601_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrFeO2_gen_4749_relaxed__1_relaxed.cif,1.0013717,-3.1167939460370846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrFeO2_gen_4749_relaxed__1_relaxed.cif,-2.0856092,SrFeO2_gen_4749_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_SrPdO2_gen_10179_relaxed__1_relaxed.cif,0.997947,-1.245694340599274e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPdO2_gen_10179_relaxed__1_relaxed.cif,-3.098373,SrPdO2_gen_10179_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr5Li3N5_gen_1837_relaxed__1_relaxed.cif,1.0039399,-1.2711792489267617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr5Li3N5_gen_1837_relaxed__1_relaxed.cif,-0.72815406,Sr5Li3N5_gen_1837_relaxed__1,2.727272727272727,2.1358800226310417
CrystalLLM-with-sg,formula_SrLi2InAg2_gen_8454_relaxed__1_relaxed.cif,-0.0016409755,-9.587453288447556e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi2InAg2_gen_8454_relaxed__1_relaxed.cif,-0.30018726,SrLi2InAg2_gen_8454_relaxed__1,6.0,1.9148542155126762
CrystalLLM-with-sg,formula_Sm2TeH_gen_10851_relaxed__1_relaxed.cif,0.9980794,-0.2929577863617147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2TeH_gen_10851_relaxed__1_relaxed.cif,-1.6365931,Sm2TeH_gen_10851_relaxed__1,2.75,1.479019945774904
CrystalLLM-with-sg,formula_ScTlPb2_gen_10505_relaxed__1_relaxed.cif,0.0003954172,-0.9523083539553838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTlPb2_gen_10505_relaxed__1_relaxed.cif,-0.24359778,ScTlPb2_gen_10505_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Ta2Se8Br_gen_2597_relaxed__1_relaxed.cif,0.99855435,-0.0727364001395696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2Se8Br_gen_2597_relaxed__1_relaxed.cif,-0.8981824,Ta2Se8Br_gen_2597_relaxed__1,1.9,0.8306623862918074
CrystalLLM-with-sg,formula_Sr2Mg2NiGe4_gen_7023_relaxed__1_relaxed.cif,-0.0005585924,1.0745235380764225e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Mg2NiGe4_gen_7023_relaxed__1_relaxed.cif,-0.37789112,Sr2Mg2NiGe4_gen_7023_relaxed__1,5.5,2.345207879911715
CrystalLLM-with-sg,formula_SrPrIn2_gen_10879_relaxed__1_relaxed.cif,-0.00081213564,-6.672069119898753e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPrIn2_gen_10879_relaxed__1_relaxed.cif,-0.4640883,SrPrIn2_gen_10879_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Sn4Bi7Au_gen_4939_relaxed__1_relaxed.cif,0.0015439317,-0.5326137161944969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn4Bi7Au_gen_4939_relaxed__1_relaxed.cif,-0.092145234,Sn4Bi7Au_gen_4939_relaxed__1,3.4,1.562049935181331
CrystalLLM-with-sg,formula_Sm2Cd2Pb_gen_7941_relaxed__1_relaxed.cif,-0.0004978068,-1.16803696661449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Cd2Pb_gen_7941_relaxed__1_relaxed.cif,-0.0042446256,Sm2Cd2Pb_gen_7941_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_SmTmTl6_gen_2135_relaxed__1_relaxed.cif,-3.170967e-05,-6.544071499573783e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmTmTl6_gen_2135_relaxed__1_relaxed.cif,-0.21031101,SmTmTl6_gen_2135_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TaMnTl3BiSe6_gen_11605_relaxed__1_relaxed.cif,0.99686027,-0.4436747730780088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaMnTl3BiSe6_gen_11605_relaxed__1_relaxed.cif,-0.7702949,TaMnTl3BiSe6_gen_11605_relaxed__1,3.076923076923077,1.9399261866028452
CrystalLLM-with-sg,formula_SmZnSb2_gen_9235_relaxed__1_relaxed.cif,-0.0025273003,-0.0667354492104691,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmZnSb2_gen_9235_relaxed__1_relaxed.cif,-0.66432583,SmZnSb2_gen_9235_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Ta2CrCo_gen_2769_relaxed__1_relaxed.cif,-0.00046959147,-4.929139384563027e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2CrCo_gen_2769_relaxed__1_relaxed.cif,-0.15055883,Ta2CrCo_gen_2769_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm2ErMg_gen_2391_relaxed__1_relaxed.cif,-0.00038864836,2.572039898191224e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2ErMg_gen_2391_relaxed__1_relaxed.cif,-0.019017205,Sm2ErMg_gen_2391_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sr2La6IrOs_gen_2860_relaxed__1_relaxed.cif,-0.00057567656,-1.4262416008086518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2La6IrOs_gen_2860_relaxed__1_relaxed.cif,0.0047742724,Sr2La6IrOs_gen_2860_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_SmB2IrRu_gen_6217_relaxed__1_relaxed.cif,-0.00025934726,-8.30779196403424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmB2IrRu_gen_6217_relaxed__1_relaxed.cif,-0.2847178,SmB2IrRu_gen_6217_relaxed__1,3.3333333333333335,3.299831645537221
CrystalLLM-with-sg,formula_SmY2Al_gen_6918_relaxed__1_relaxed.cif,-0.0007961765,-2.1589888913373194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmY2Al_gen_6918_relaxed__1_relaxed.cif,-0.19397835,SmY2Al_gen_6918_relaxed__1,5.25,2.8613807855648994
CrystalLLM-with-sg,formula_Sc7Br13_gen_6152_relaxed__1_relaxed.cif,-0.0013705194,-0.0341029661519195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc7Br13_gen_6152_relaxed__1_relaxed.cif,-1.6299821,Sc7Br13_gen_6152_relaxed__1,3.4375,1.2231491119238078
CrystalLLM-with-sg,formula_Ta3V_gen_378_relaxed__1_relaxed.cif,0.00095521286,4.485499193565153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3V_gen_378_relaxed__1_relaxed.cif,-0.054191187,Ta3V_gen_378_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm4Co2Sn5_gen_8224_relaxed__1_relaxed.cif,0.00042708963,-0.0573641892337084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Co2Sn5_gen_8224_relaxed__1_relaxed.cif,-0.57112986,Sm4Co2Sn5_gen_8224_relaxed__1,3.75,2.802528620133373
CrystalLLM-with-sg,formula_SmZn2Ni_gen_11618_relaxed__1_relaxed.cif,-0.00055877864,-1.2016173262877488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmZn2Ni_gen_11618_relaxed__1_relaxed.cif,-0.32294136,SmZn2Ni_gen_11618_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_Ta3Mn8Nb_gen_5919_relaxed__1_relaxed.cif,-0.0005928539,-2.8770842267077725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3Mn8Nb_gen_5919_relaxed__1_relaxed.cif,0.19331625,Ta3Mn8Nb_gen_5919_relaxed__1,4.4,2.84722086720835
CrystalLLM-with-sg,formula_Sr2TlZn_gen_5086_relaxed__1_relaxed.cif,-0.0022050813,-4.9553425273705714e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2TlZn_gen_5086_relaxed__1_relaxed.cif,-0.30286062,Sr2TlZn_gen_5086_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sn(BiSe2)2_gen_10319_relaxed__1_relaxed.cif,0.9982475,-5.19725455431495e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn(BiSe2)2_gen_10319_relaxed__1_relaxed.cif,-0.2757831,Sn(BiSe2)2_gen_10319_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ScAgPd_gen_8238_relaxed__1_relaxed.cif,-0.00054257736,-8.661452321605268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScAgPd_gen_8238_relaxed__1_relaxed.cif,-0.6147189,ScAgPd_gen_8238_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_SrInGa_gen_3408_relaxed__1_relaxed.cif,-0.0015910715,-3.3065292051755275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrInGa_gen_3408_relaxed__1_relaxed.cif,-0.43779957,SrInGa_gen_3408_relaxed__1,4.8,2.3151673805580453
CrystalLLM-with-sg,formula_Sm4Ag3Au5_gen_5617_relaxed__1_relaxed.cif,0.00046508014,-0.7271211075028562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Ag3Au5_gen_5617_relaxed__1_relaxed.cif,-0.5345031,Sm4Ag3Au5_gen_5617_relaxed__1,7.416666666666667,0.8620067027323833
CrystalLLM-with-sg,formula_SrCdGa_gen_547_relaxed__1_relaxed.cif,-0.0014016964,-0.6789022114282257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCdGa_gen_547_relaxed__1_relaxed.cif,-0.38566047,SrCdGa_gen_547_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ScTiIr2_gen_8936_relaxed__1_relaxed.cif,-0.00037397444,6.071885667178344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTiIr2_gen_8936_relaxed__1_relaxed.cif,-0.9814527,ScTiIr2_gen_8936_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Sr2AlIr_gen_757_relaxed__1_relaxed.cif,0.00017040223,-0.6625083796836626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2AlIr_gen_757_relaxed__1_relaxed.cif,-0.61245596,Sr2AlIr_gen_757_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Sm2Cd7Hg5_gen_406_relaxed__1_relaxed.cif,-0.0015380383,-0.0218538180988832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Cd7Hg5_gen_406_relaxed__1_relaxed.cif,-0.33303678,Sm2Cd7Hg5_gen_406_relaxed__1,7.2727272727272725,2.0489868490153897
CrystalLLM-with-sg,formula_Si3Ni4HPt4_gen_11825_relaxed__1_relaxed.cif,-0.0012465715,-0.0572205115459138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si3Ni4HPt4_gen_11825_relaxed__1_relaxed.cif,-0.43599537,Si3Ni4HPt4_gen_11825_relaxed__1,2.9166666666666665,2.1392496088322397
CrystalLLM-with-sg,formula_SmErSb_gen_7359_relaxed__1_relaxed.cif,-0.0014827028,-3.878112550965456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmErSb_gen_7359_relaxed__1_relaxed.cif,-0.8781637,SmErSb_gen_7359_relaxed__1,7.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_SrZn4CuPd2_gen_11014_relaxed__1_relaxed.cif,-0.0009468384,-0.6876386045447828,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrZn4CuPd2_gen_11014_relaxed__1_relaxed.cif,-0.30635422,SrZn4CuPd2_gen_11014_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_Sr8SnAs3I4_gen_3980_relaxed__1_relaxed.cif,0.9993558,2.228012816511903e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr8SnAs3I4_gen_3980_relaxed__1_relaxed.cif,-1.138837,Sr8SnAs3I4_gen_3980_relaxed__1,4.888888888888889,2.3778816176702997
CrystalLLM-with-sg,formula_SrZn(SbPd2)2_gen_4196_relaxed__1_relaxed.cif,-0.0027749874,-30.742537505748817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrZn(SbPd2)2_gen_4196_relaxed__1_relaxed.cif,-0.12965916,SrZn(SbPd2)2_gen_4196_relaxed__1,2.6,2.374868417407584
CrystalLLM-with-sg,formula_Sr3Hf2Se3N2_gen_520_relaxed__1_relaxed.cif,1.0012186,-2.2659959987259275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Hf2Se3N2_gen_520_relaxed__1_relaxed.cif,-1.7443343,Sr3Hf2Se3N2_gen_520_relaxed__1,2.2,1.9390719429665315
CrystalLLM-with-sg,formula_Sr2Mg2Ir_gen_1094_relaxed__1_relaxed.cif,0.00034098327,-1.317055322745043e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Mg2Ir_gen_1094_relaxed__1_relaxed.cif,-0.20785472,Sr2Mg2Ir_gen_1094_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_Ta2ReMo_gen_2045_relaxed__1_relaxed.cif,0.00072374195,-4.268112365229672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2ReMo_gen_2045_relaxed__1_relaxed.cif,0.15510678,Ta2ReMo_gen_2045_relaxed__1,7.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_SmCu3_gen_3796_relaxed__1_relaxed.cif,0.0006885193,-1.704409560698431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmCu3_gen_3796_relaxed__1_relaxed.cif,-0.16596437,SmCu3_gen_3796_relaxed__1,6.0,3.4641016151377544
CrystalLLM-with-sg,formula_ScPtRh2_gen_6927_relaxed__1_relaxed.cif,-0.0013784394,-2.801817222143628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScPtRh2_gen_6927_relaxed__1_relaxed.cif,-0.78506994,ScPtRh2_gen_6927_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ta3Mo5_gen_5050_relaxed__1_relaxed.cif,-0.0007490851,1.002348754379483e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3Mo5_gen_5050_relaxed__1_relaxed.cif,-0.15268965,Ta3Mo5_gen_5050_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SmDyHgRu_gen_4491_relaxed__1_relaxed.cif,-0.00076180324,-1.4772362432242787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDyHgRu_gen_4491_relaxed__1_relaxed.cif,-0.27221373,SmDyHgRu_gen_4491_relaxed__1,4.0,1.7320508075688772
CrystalLLM-with-sg,formula_Sr(LaRu)2_gen_7684_relaxed__1_relaxed.cif,-0.0013924614,-0.5921871771117087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(LaRu)2_gen_7684_relaxed__1_relaxed.cif,-0.15196536,Sr(LaRu)2_gen_7684_relaxed__1,2.090909090909091,0.899954085146515
CrystalLLM-with-sg,formula_SmEr2Zn_gen_6651_relaxed__1_relaxed.cif,-0.0016635358,-3.826244024384197,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmEr2Zn_gen_6651_relaxed__1_relaxed.cif,1.1257087,SmEr2Zn_gen_6651_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_ScCoNiGe_gen_3166_relaxed__1_relaxed.cif,-0.0004216507,-4.396824056550612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCoNiGe_gen_3166_relaxed__1_relaxed.cif,1.1706258,ScCoNiGe_gen_3166_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Sr2ZnCu_gen_9187_relaxed__1_relaxed.cif,-0.002201207,-2.366596413527764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2ZnCu_gen_9187_relaxed__1_relaxed.cif,-0.08321289,Sr2ZnCu_gen_9187_relaxed__1,3.0,2.8284271247461903
CrystalLLM-with-sg,formula_Sm2Cd_gen_10732_relaxed__1_relaxed.cif,-0.0011512414,-1.5766230474341982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Cd_gen_10732_relaxed__1_relaxed.cif,0.03308116,Sm2Cd_gen_10732_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Ta2W_gen_4153_relaxed__1_relaxed.cif,0.0019572303,-6.204849873509931e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2W_gen_4153_relaxed__1_relaxed.cif,-0.10798776,Ta2W_gen_4153_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr3PdAu_gen_10490_relaxed__1_relaxed.cif,-0.0008911565,-0.1750334455297523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3PdAu_gen_10490_relaxed__1_relaxed.cif,-0.718035,Sr3PdAu_gen_10490_relaxed__1,3.25,1.299038105676658
CrystalLLM-with-sg,formula_Sr2InSb3Rh4_gen_1854_relaxed__1_relaxed.cif,-0.00023078918,-2.3827874542405145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2InSb3Rh4_gen_1854_relaxed__1_relaxed.cif,-0.54749036,Sr2InSb3Rh4_gen_1854_relaxed__1,3.0,1.0954451150103321
CrystalLLM-with-sg,formula_Sr2Pt3N2_gen_5298_relaxed__1_relaxed.cif,0.00095941126,-6.682200836897614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Pt3N2_gen_5298_relaxed__1_relaxed.cif,-0.5932691,Sr2Pt3N2_gen_5298_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_SmCdAu6_gen_1645_relaxed__1_relaxed.cif,-0.000539992,-0.7783981784659284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmCdAu6_gen_1645_relaxed__1_relaxed.cif,-0.56369245,SmCdAu6_gen_1645_relaxed__1,7.6,2.3323807579381204
CrystalLLM-with-sg,formula_SrLi2Mn2OF6_gen_616_relaxed__1_relaxed.cif,0.99930656,-3.0368389635112547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi2Mn2OF6_gen_616_relaxed__1_relaxed.cif,-3.1477008,SrLi2Mn2OF6_gen_616_relaxed__1,2.5714285714285716,1.7612611437054218
CrystalLLM-with-sg,formula_SrCuH3_gen_3519_relaxed__1_relaxed.cif,0.9987948,-7.442533070469244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCuH3_gen_3519_relaxed__1_relaxed.cif,-0.40854424,SrCuH3_gen_3519_relaxed__1,3.4,2.244994432064365
CrystalLLM-with-sg,formula_Sm3Co2_gen_3873_relaxed__1_relaxed.cif,-0.0024315715,-1.2416590655302849e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Co2_gen_3873_relaxed__1_relaxed.cif,-0.05703269,Sm3Co2_gen_3873_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_SnPtAu6_gen_968_relaxed__1_relaxed.cif,0.0018519871,-0.5881673231518344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnPtAu6_gen_968_relaxed__1_relaxed.cif,-0.16690198,SnPtAu6_gen_968_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SrTb2BiO6_gen_510_relaxed__1_relaxed.cif,1.000074,-0.8282179875566872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTb2BiO6_gen_510_relaxed__1_relaxed.cif,-2.896494,SrTb2BiO6_gen_510_relaxed__1,3.1,1.4798648586948744
CrystalLLM-with-sg,formula_SmMgAlZn7_gen_11151_relaxed__1_relaxed.cif,-0.0010849163,-1.914278993032864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmMgAlZn7_gen_11151_relaxed__1_relaxed.cif,-0.21406499,SmMgAlZn7_gen_11151_relaxed__1,6.125,2.0879116360612584
CrystalLLM-with-sg,formula_Sn2Ge_gen_2665_relaxed__1_relaxed.cif,0.0006063394,-9.454100471665589e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn2Ge_gen_2665_relaxed__1_relaxed.cif,0.06929001,Sn2Ge_gen_2665_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_Sr3In3PbO11_gen_2591_relaxed__1_relaxed.cif,0.9994718,-1.8302876332880555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3In3PbO11_gen_2591_relaxed__1_relaxed.cif,-2.1523035,Sr3In3PbO11_gen_2591_relaxed__1,2.9166666666666665,1.2555432644432805
CrystalLLM-with-sg,formula_Ta3Mo_gen_7940_relaxed__1_relaxed.cif,0.0011837259,-1.965379766398734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3Mo_gen_7940_relaxed__1_relaxed.cif,0.37416682,Ta3Mo_gen_7940_relaxed__1,6.4,0.7999999999999999
CrystalLLM-with-sg,formula_Sm2H6IrRu_gen_8995_relaxed__1_relaxed.cif,7.993728e-05,-0.1738181547500102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2H6IrRu_gen_8995_relaxed__1_relaxed.cif,-0.6763438,Sm2H6IrRu_gen_8995_relaxed__1,3.0,2.309401076758503
CrystalLLM-with-sg,formula_ScZnCo2_gen_11836_relaxed__1_relaxed.cif,-0.0023410022,-2.5083948967800382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScZnCo2_gen_11836_relaxed__1_relaxed.cif,0.04808244,ScZnCo2_gen_11836_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrCa2LaCd4_gen_9059_relaxed__1_relaxed.cif,-0.0014547147,-0.98199613284362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCa2LaCd4_gen_9059_relaxed__1_relaxed.cif,-0.26900864,SrCa2LaCd4_gen_9059_relaxed__1,5.25,0.4330127018922193
CrystalLLM-with-sg,formula_Sc4Tl5Ir_gen_2568_relaxed__1_relaxed.cif,-0.0001962632,-2.482739242836306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc4Tl5Ir_gen_2568_relaxed__1_relaxed.cif,-0.35869938,Sc4Tl5Ir_gen_2568_relaxed__1,5.1,3.7000000000000006
CrystalLLM-with-sg,formula_Sm3GeBr3_gen_4463_relaxed__1_relaxed.cif,0.00018461794,-4.974431490201063e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3GeBr3_gen_4463_relaxed__1_relaxed.cif,-1.5245906,Sm3GeBr3_gen_4463_relaxed__1,4.428571428571429,1.049781318335648
CrystalLLM-with-sg,formula_Si5Ag5Au_gen_8228_relaxed__1_relaxed.cif,0.001284115,-0.6741236981475058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si5Ag5Au_gen_8228_relaxed__1_relaxed.cif,0.031142026,Si5Ag5Au_gen_8228_relaxed__1,4.75,2.165063509461097
CrystalLLM-with-sg,formula_TaAl5_gen_41_relaxed__1_relaxed.cif,0.00037059188,-3.7247076239624106,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaAl5_gen_41_relaxed__1_relaxed.cif,0.10043356,TaAl5_gen_41_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_SrLaAg2_gen_8483_relaxed__1_relaxed.cif,-0.0014489032,2.90622369618117e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLaAg2_gen_8483_relaxed__1_relaxed.cif,-0.2668612,SrLaAg2_gen_8483_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Sm3Ho_gen_9571_relaxed__1_relaxed.cif,-0.00068730116,-2.226643677482916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Ho_gen_9571_relaxed__1_relaxed.cif,0.12548223,Sm3Ho_gen_9571_relaxed__1,8.0,2.449489742783178
CrystalLLM-with-sg,formula_Sr2HgBPd6_gen_574_relaxed__1_relaxed.cif,0.00025292858,-2.0757419110104176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2HgBPd6_gen_574_relaxed__1_relaxed.cif,-0.40251344,Sr2HgBPd6_gen_574_relaxed__1,3.0,3.774917217635375
CrystalLLM-with-sg,formula_SrAl4Co_gen_7396_relaxed__1_relaxed.cif,-0.00069487095,-1.831778477859969e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAl4Co_gen_7396_relaxed__1_relaxed.cif,-0.40715194,SrAl4Co_gen_7396_relaxed__1,5.166666666666667,3.2871804872193366
CrystalLLM-with-sg,formula_SrLa2Au_gen_10631_relaxed__1_relaxed.cif,-0.0006887689,-4.250347227229172e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLa2Au_gen_10631_relaxed__1_relaxed.cif,-0.41857493,SrLa2Au_gen_10631_relaxed__1,6.25,1.7853571071357126
CrystalLLM-with-sg,formula_Si4SnPt5_gen_9028_relaxed__1_relaxed.cif,0.00082828477,-0.0228060411424456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si4SnPt5_gen_9028_relaxed__1_relaxed.cif,-0.5867558,Si4SnPt5_gen_9028_relaxed__1,4.571428571428571,1.1780301787479033
CrystalLLM-with-sg,formula_Sr2CdAg3Sn4_gen_7028_relaxed__1_relaxed.cif,0.00014255941,-1.011192468045225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CdAg3Sn4_gen_7028_relaxed__1_relaxed.cif,-0.36160934,Sr2CdAg3Sn4_gen_7028_relaxed__1,5.555555555555555,2.9855619650098673
CrystalLLM-with-sg,formula_Sr2Mg3AgHg4_gen_4118_relaxed__1_relaxed.cif,-0.0007465258,-8.692540273880157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Mg3AgHg4_gen_4118_relaxed__1_relaxed.cif,-0.36117297,Sr2Mg3AgHg4_gen_4118_relaxed__1,6.0,1.0954451150103321
CrystalLLM-with-sg,formula_Sr2CuAsN_gen_7633_relaxed__1_relaxed.cif,-0.00047092885,-1.7708689090527925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CuAsN_gen_7633_relaxed__1_relaxed.cif,-0.826404,Sr2CuAsN_gen_7633_relaxed__1,3.0,2.0976176963403033
CrystalLLM-with-sg,formula_Sm2Al3Pt4_gen_3527_relaxed__1_relaxed.cif,-0.0004333444,-2.509538251239795,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Al3Pt4_gen_3527_relaxed__1_relaxed.cif,-1.0116192,Sm2Al3Pt4_gen_3527_relaxed__1,6.8,2.0396078054371136
CrystalLLM-with-sg,formula_Sm5Ho2Er3Mg2_gen_2797_relaxed__1_relaxed.cif,-0.0006734617,-0.3810110140015194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Ho2Er3Mg2_gen_2797_relaxed__1_relaxed.cif,0.01695691,Sm5Ho2Er3Mg2_gen_2797_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sn3Hg_gen_4124_relaxed__1_relaxed.cif,-0.001820039,-0.1668811406769983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn3Hg_gen_4124_relaxed__1_relaxed.cif,-0.004302755,Sn3Hg_gen_4124_relaxed__1,5.2,1.077032961426901
CrystalLLM-with-sg,formula_Sr(ZnIn)2_gen_5591_relaxed__1_relaxed.cif,-0.0027081966,-1.0673175002476798,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(ZnIn)2_gen_5591_relaxed__1_relaxed.cif,-0.2517969,Sr(ZnIn)2_gen_5591_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm3N2_gen_7285_relaxed__1_relaxed.cif,-0.0010521449,-5.6548260332205966e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3N2_gen_7285_relaxed__1_relaxed.cif,-1.3240536,Sm3N2_gen_7285_relaxed__1,4.8,1.469693845669907
CrystalLLM-with-sg,formula_SrTl9Cd2_gen_9806_relaxed__1_relaxed.cif,-0.0026083589,-0.3865779735967719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTl9Cd2_gen_9806_relaxed__1_relaxed.cif,-0.09530548,SrTl9Cd2_gen_9806_relaxed__1,8.166666666666666,3.7601713908928263
CrystalLLM-with-sg,formula_SrMg(CuSn)2_gen_10764_relaxed__1_relaxed.cif,-0.0007492602,-7.166035392047788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrMg(CuSn)2_gen_10764_relaxed__1_relaxed.cif,-0.34382087,SrMg(CuSn)2_gen_10764_relaxed__1,6.666666666666667,2.6874192494328497
CrystalLLM-with-sg,formula_SmYAlZn_gen_226_relaxed__1_relaxed.cif,0.00023951381,-2.825871282103708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmYAlZn_gen_226_relaxed__1_relaxed.cif,-0.15137395,SmYAlZn_gen_226_relaxed__1,4.4,2.870540018881465
CrystalLLM-with-sg,formula_Sr2(CdAg)5_gen_1164_relaxed__1_relaxed.cif,-0.00047590584,-0.4386057016089212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2(CdAg)5_gen_1164_relaxed__1_relaxed.cif,-0.21154726,Sr2(CdAg)5_gen_1164_relaxed__1,7.428571428571429,1.9166296949998198
CrystalLLM-with-sg,formula_Sm2ErTmSe6_gen_3938_relaxed__1_relaxed.cif,1.0010816,-0.0921711672361034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2ErTmSe6_gen_3938_relaxed__1_relaxed.cif,-1.9723947,Sm2ErTmSe6_gen_3938_relaxed__1,4.363636363636363,1.0679400113155209
CrystalLLM-with-sg,formula_Sc7P2HS4_gen_6715_relaxed__1_relaxed.cif,0.9999193,-0.0617765065515646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc7P2HS4_gen_6715_relaxed__1_relaxed.cif,-2.0250943,Sc7P2HS4_gen_6715_relaxed__1,4.615384615384615,0.737820234355803
CrystalLLM-with-sg,formula_SrGa3Ni2_gen_6520_relaxed__1_relaxed.cif,-0.0022082552,-1.881876213553522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGa3Ni2_gen_6520_relaxed__1_relaxed.cif,-0.3712771,SrGa3Ni2_gen_6520_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Sr2Ga4Pt3Pb_gen_6831_relaxed__1_relaxed.cif,-0.00012355298,-0.1396408927574126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Ga4Pt3Pb_gen_6831_relaxed__1_relaxed.cif,-0.6659833,Sr2Ga4Pt3Pb_gen_6831_relaxed__1,6.444444444444445,4.621474298463427
CrystalLLM-with-sg,formula_SnBiAu_gen_9388_relaxed__1_relaxed.cif,0.0003592819,-0.2622358466381259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBiAu_gen_9388_relaxed__1_relaxed.cif,-0.18471858,SnBiAu_gen_9388_relaxed__1,4.6,1.3564659966250536
CrystalLLM-with-sg,formula_SrZnInPt2_gen_11876_relaxed__1_relaxed.cif,-0.0010530762,-0.7204849621072965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrZnInPt2_gen_11876_relaxed__1_relaxed.cif,-0.24623473,SrZnInPt2_gen_11876_relaxed__1,3.2,2.4
CrystalLLM-with-sg,formula_SmEr4Sc3_gen_10296_relaxed__1_relaxed.cif,-0.00097281113,-0.9239956520477997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmEr4Sc3_gen_10296_relaxed__1_relaxed.cif,0.035645336,SmEr4Sc3_gen_10296_relaxed__1,8.333333333333334,3.4721111093332766
CrystalLLM-with-sg,formula_SrYTl4_gen_10817_relaxed__1_relaxed.cif,-0.0012072511,-0.3877800068667832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrYTl4_gen_10817_relaxed__1_relaxed.cif,-0.35730818,SrYTl4_gen_10817_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_SnHg2_gen_8161_relaxed__1_relaxed.cif,6.867573e-05,-0.2315134399612615,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnHg2_gen_8161_relaxed__1_relaxed.cif,0.00083358586,SnHg2_gen_8161_relaxed__1,3.6,0.8
CrystalLLM-with-sg,formula_SrAg2PbBr6_gen_7990_relaxed__1_relaxed.cif,-0.00062726066,-0.0972324629139987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAg2PbBr6_gen_7990_relaxed__1_relaxed.cif,-1.302778,SrAg2PbBr6_gen_7990_relaxed__1,3.0,1.0954451150103321
CrystalLLM-with-sg,formula_Sc3Se_gen_8280_relaxed__1_relaxed.cif,-0.002099149,-1.1626337596445158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc3Se_gen_8280_relaxed__1_relaxed.cif,-1.7759261,Sc3Se_gen_8280_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrSnF4_gen_11680_relaxed__1_relaxed.cif,1.0005305,-3.9259272523290094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSnF4_gen_11680_relaxed__1_relaxed.cif,-2.7524683,SrSnF4_gen_11680_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_SrTmPd2_gen_1772_relaxed__1_relaxed.cif,-1.4670193e-05,-2.7246492868700987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTmPd2_gen_1772_relaxed__1_relaxed.cif,-0.3009213,SrTmPd2_gen_1772_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Sm2(SiIr)3_gen_6971_relaxed__1_relaxed.cif,0.0013833642,-3.107333562158173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2(SiIr)3_gen_6971_relaxed__1_relaxed.cif,-0.7821988,Sm2(SiIr)3_gen_6971_relaxed__1,3.1666666666666665,0.6871842709362768
CrystalLLM-with-sg,formula_Sr4Mg(CO4)3_gen_8350_relaxed__1_relaxed.cif,0.9984281,-0.5094338309376257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Mg(CO4)3_gen_8350_relaxed__1_relaxed.cif,-2.4876788,Sr4Mg(CO4)3_gen_8350_relaxed__1,2.05,1.3955285736952863
CrystalLLM-with-sg,formula_SmYCu2_gen_7102_relaxed__1_relaxed.cif,0.0025832318,-1.126234509197611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmYCu2_gen_7102_relaxed__1_relaxed.cif,-0.20786811,SmYCu2_gen_7102_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_SrPbAu2_gen_10001_relaxed__1_relaxed.cif,-0.00019186363,-0.4397773012085004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPbAu2_gen_10001_relaxed__1_relaxed.cif,-0.64816254,SrPbAu2_gen_10001_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr2LiBrN_gen_1631_relaxed__1_relaxed.cif,0.9954014,-1.4876972749555005e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2LiBrN_gen_1631_relaxed__1_relaxed.cif,-1.3079059,Sr2LiBrN_gen_1631_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_Sr2LiLa4Tl3_gen_1688_relaxed__1_relaxed.cif,-0.000533171,-0.6969248173531476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2LiLa4Tl3_gen_1688_relaxed__1_relaxed.cif,-0.367074,Sr2LiLa4Tl3_gen_1688_relaxed__1,7.111111111111111,1.9688939051854832
CrystalLLM-with-sg,formula_SrMg(AlGa)2_gen_9343_relaxed__1_relaxed.cif,-0.0013540536,-1.385829734898179e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrMg(AlGa)2_gen_9343_relaxed__1_relaxed.cif,-0.31868196,SrMg(AlGa)2_gen_9343_relaxed__1,7.666666666666667,3.2998316455372216
CrystalLLM-with-sg,formula_ScZnAu_gen_5414_relaxed__1_relaxed.cif,-0.00016259402,-6.504937326373606e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScZnAu_gen_5414_relaxed__1_relaxed.cif,-0.6311556,ScZnAu_gen_5414_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_ScIO_gen_8671_relaxed__1_relaxed.cif,0.9972464,-0.5428219670655136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScIO_gen_8671_relaxed__1_relaxed.cif,-2.9248476,ScIO_gen_8671_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Sm2FeBC3_gen_3361_relaxed__1_relaxed.cif,0.00057837367,-0.3312982023420976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2FeBC3_gen_3361_relaxed__1_relaxed.cif,-0.23821688,Sm2FeBC3_gen_3361_relaxed__1,2.8333333333333335,2.266911751455907
CrystalLLM-with-sg,formula_SrLi6Cd5In_gen_2298_relaxed__1_relaxed.cif,-0.001968015,-0.4987137672825589,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi6Cd5In_gen_2298_relaxed__1_relaxed.cif,-0.29344758,SrLi6Cd5In_gen_2298_relaxed__1,7.25,2.222048604328897
CrystalLLM-with-sg,formula_Sc5Pd2Ru2O11_gen_1233_relaxed__1_relaxed.cif,1.0000745,-0.1249484194387354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc5Pd2Ru2O11_gen_1233_relaxed__1_relaxed.cif,-2.8072567,Sc5Pd2Ru2O11_gen_1233_relaxed__1,3.7222222222222223,1.6263645742560497
CrystalLLM-with-sg,formula_Sn2BiPb_gen_5690_relaxed__1_relaxed.cif,4.294142e-05,-0.3062951115243436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn2BiPb_gen_5690_relaxed__1_relaxed.cif,-0.020723343,Sn2BiPb_gen_5690_relaxed__1,6.5,2.0615528128088303
CrystalLLM-with-sg,formula_Sm5Dy3Tm4_gen_1916_relaxed__1_relaxed.cif,-0.0007171817,-1.832577744217983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm5Dy3Tm4_gen_1916_relaxed__1_relaxed.cif,0.12128574,Sm5Dy3Tm4_gen_1916_relaxed__1,7.5,3.3541019662496847
CrystalLLM-with-sg,formula_SiOs3_gen_64_relaxed__1_relaxed.cif,-0.0018463098,-1.0599628538516543,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiOs3_gen_64_relaxed__1_relaxed.cif,-0.2515177,SiOs3_gen_64_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_ScSi_gen_5196_relaxed__1_relaxed.cif,-0.00033732504,-1.1083267508132401e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScSi_gen_5196_relaxed__1_relaxed.cif,-0.8141247,ScSi_gen_5196_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_Sr7Tl3_gen_6436_relaxed__1_relaxed.cif,-0.001817923,-8.479354410758304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr7Tl3_gen_6436_relaxed__1_relaxed.cif,-0.39834023,Sr7Tl3_gen_6436_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_SrTmCuO4_gen_9083_relaxed__1_relaxed.cif,-5.8859587e-06,-0.8237987008210845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrTmCuO4_gen_9083_relaxed__1_relaxed.cif,-2.3298054,SrTmCuO4_gen_9083_relaxed__1,2.4,0.48989794855663565
CrystalLLM-with-sg,formula_SmBi2IO4_gen_5314_relaxed__1_relaxed.cif,0.9997052,-0.7590495434027796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmBi2IO4_gen_5314_relaxed__1_relaxed.cif,-2.2218382,SmBi2IO4_gen_5314_relaxed__1,6.5,5.267826876426369
CrystalLLM-with-sg,formula_SrLa4W2O13_gen_7198_relaxed__1_relaxed.cif,0.99842143,-1.0999696068903917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLa4W2O13_gen_7198_relaxed__1_relaxed.cif,-3.764296,SrLa4W2O13_gen_7198_relaxed__1,2.2941176470588234,1.5248801643312613
CrystalLLM-with-sg,formula_Sm2ZnAs3Rh4_gen_8169_relaxed__1_relaxed.cif,-0.0015203059,-1.3225979153374745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2ZnAs3Rh4_gen_8169_relaxed__1_relaxed.cif,-0.92587066,Sm2ZnAs3Rh4_gen_8169_relaxed__1,5.5,3.774917217635375
CrystalLLM-with-sg,formula_Sr2LiIn_gen_7327_relaxed__1_relaxed.cif,-0.0013505779,-7.019058136485159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2LiIn_gen_7327_relaxed__1_relaxed.cif,-0.23756841,Sr2LiIn_gen_7327_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ScReSi_gen_420_relaxed__1_relaxed.cif,-0.00060008094,-1.722926734655766e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScReSi_gen_420_relaxed__1_relaxed.cif,-0.6558552,ScReSi_gen_420_relaxed__1,7.0,1.4142135623730951
CrystalLLM-with-sg,formula_SmDy6Ho_gen_1693_relaxed__1_relaxed.cif,-0.0005765371,-1.1513933660938254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy6Ho_gen_1693_relaxed__1_relaxed.cif,0.13046062,SmDy6Ho_gen_1693_relaxed__1,6.6,2.3748684174075834
CrystalLLM-with-sg,formula_Si2Ni3Ru_gen_259_relaxed__1_relaxed.cif,-0.0004901141,-6.281678039542652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Si2Ni3Ru_gen_259_relaxed__1_relaxed.cif,0.4070923,Si2Ni3Ru_gen_259_relaxed__1,4.4,2.9393876913398134
CrystalLLM-with-sg,formula_Sr2InGa6Sn_gen_7240_relaxed__1_relaxed.cif,0.00063639134,-0.785615309843719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2InGa6Sn_gen_7240_relaxed__1_relaxed.cif,-0.25386697,Sr2InGa6Sn_gen_7240_relaxed__1,6.571428571428571,1.498298354528788
CrystalLLM-with-sg,formula_Sm6DySc_gen_7048_relaxed__1_relaxed.cif,-0.0010762513,-2.629580207221413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6DySc_gen_7048_relaxed__1_relaxed.cif,0.45240673,Sm6DySc_gen_7048_relaxed__1,4.888888888888889,2.0245407953653998
CrystalLLM-with-sg,formula_Sc4IBr5_gen_11881_relaxed__1_relaxed.cif,-0.002827108,-1.124272063935052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc4IBr5_gen_11881_relaxed__1_relaxed.cif,-1.4040154,Sc4IBr5_gen_11881_relaxed__1,3.6,0.9165151389911679
CrystalLLM-with-sg,formula_Sm2(DyMg)3_gen_11207_relaxed__1_relaxed.cif,-0.00046478957,-1.9240726430991293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2(DyMg)3_gen_11207_relaxed__1_relaxed.cif,0.00095160306,Sm2(DyMg)3_gen_11207_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_SmYZn6_gen_3945_relaxed__1_relaxed.cif,-0.00084653497,-1.94524186844625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmYZn6_gen_3945_relaxed__1_relaxed.cif,-0.31911898,SmYZn6_gen_3945_relaxed__1,4.2,1.1661903789690602
CrystalLLM-with-sg,formula_Sr2CdH2_gen_11390_relaxed__1_relaxed.cif,0.93960464,-1.0461950330149405e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CdH2_gen_11390_relaxed__1_relaxed.cif,-0.45842245,Sr2CdH2_gen_11390_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SmNi4B_gen_10515_relaxed__1_relaxed.cif,-0.0010955222,4.464570086357504e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmNi4B_gen_10515_relaxed__1_relaxed.cif,-0.43364212,SmNi4B_gen_10515_relaxed__1,5.0,4.358898943540674
CrystalLLM-with-sg,formula_SrPH_gen_11827_relaxed__1_relaxed.cif,0.9997982,-6.009902484100898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPH_gen_11827_relaxed__1_relaxed.cif,-0.86816883,SrPH_gen_11827_relaxed__1,1.3333333333333333,0.47140452079103173
CrystalLLM-with-sg,formula_SmPbAu2_gen_11810_relaxed__1_relaxed.cif,-0.00088597834,-0.8754059984664398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmPbAu2_gen_11810_relaxed__1_relaxed.cif,-0.50971675,SmPbAu2_gen_11810_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrEuAgAu_gen_11528_relaxed__1_relaxed.cif,-0.0018010177,-4.652063318560143e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrEuAgAu_gen_11528_relaxed__1_relaxed.cif,-0.31309402,SrEuAgAu_gen_11528_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sc6As5H_gen_6231_relaxed__1_relaxed.cif,-0.002414018,-0.1810651178774644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc6As5H_gen_6231_relaxed__1_relaxed.cif,-1.0476183,Sc6As5H_gen_6231_relaxed__1,3.6,1.5620499351813308
CrystalLLM-with-sg,formula_SrEu2Ga_gen_3200_relaxed__1_relaxed.cif,-0.0019415915,-1.342403334135147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrEu2Ga_gen_3200_relaxed__1_relaxed.cif,-0.19220667,SrEu2Ga_gen_3200_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm2ErTm7Sc2_gen_273_relaxed__1_relaxed.cif,-0.00096839294,-2.220583924593554,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2ErTm7Sc2_gen_273_relaxed__1_relaxed.cif,0.08814435,Sm2ErTm7Sc2_gen_273_relaxed__1,8.0,1.4142135623730951
CrystalLLM-with-sg,formula_Sm2Al2Cu5Pt11_gen_1619_relaxed__1_relaxed.cif,-0.0001414977,-0.7776055169364231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Al2Cu5Pt11_gen_1619_relaxed__1_relaxed.cif,-0.74182045,Sm2Al2Cu5Pt11_gen_1619_relaxed__1,5.615384615384615,1.002954216185023
CrystalLLM-with-sg,formula_SmTm3Sc4_gen_11092_relaxed__1_relaxed.cif,-0.0010129996,-0.6308554399064442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmTm3Sc4_gen_11092_relaxed__1_relaxed.cif,0.02504839,SmTm3Sc4_gen_11092_relaxed__1,8.4,1.4966629547095764
CrystalLLM-with-sg,formula_SiGePd5_gen_2925_relaxed__1_relaxed.cif,0.0005125068,-3.152791345407134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SiGePd5_gen_2925_relaxed__1_relaxed.cif,-0.5155368,SiGePd5_gen_2925_relaxed__1,8.0,1.3093073414159542
CrystalLLM-with-sg,formula_Sr3AsI6_gen_10582_relaxed__1_relaxed.cif,1.0011669,-0.0860145890965862,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3AsI6_gen_10582_relaxed__1_relaxed.cif,-1.3325163,Sr3AsI6_gen_10582_relaxed__1,2.75,1.6770509831248424
CrystalLLM-with-sg,formula_SnPt2Pb_gen_10837_relaxed__1_relaxed.cif,0.0007058233,-0.3574610234541771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnPt2Pb_gen_10837_relaxed__1_relaxed.cif,-0.33679682,SnPt2Pb_gen_10837_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_SrIrC_gen_3551_relaxed__1_relaxed.cif,-0.00035280734,-0.0737537797769254,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrIrC_gen_3551_relaxed__1_relaxed.cif,-0.27250823,SrIrC_gen_3551_relaxed__1,2.0,0.6324555320336759
CrystalLLM-with-sg,formula_ScMnAl4_gen_11974_relaxed__1_relaxed.cif,-0.0008590929,-0.0727586225161772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScMnAl4_gen_11974_relaxed__1_relaxed.cif,-0.35096374,ScMnAl4_gen_11974_relaxed__1,10.0,2.309401076758503
CrystalLLM-with-sg,formula_SrNdIn2_gen_2385_relaxed__1_relaxed.cif,-0.0006914325,-1.0397952037454497e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrNdIn2_gen_2385_relaxed__1_relaxed.cif,-0.46606418,SrNdIn2_gen_2385_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Sr2HoIr2_gen_3537_relaxed__1_relaxed.cif,0.0002873242,-0.0212703051782984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2HoIr2_gen_3537_relaxed__1_relaxed.cif,-0.51353896,Sr2HoIr2_gen_3537_relaxed__1,4.4,1.624807680927192
CrystalLLM-with-sg,formula_SmDy4Cd3_gen_9267_relaxed__1_relaxed.cif,-0.00013101846,-1.3163850648205884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy4Cd3_gen_9267_relaxed__1_relaxed.cif,-0.25509655,SmDy4Cd3_gen_9267_relaxed__1,7.0,5.0
CrystalLLM-with-sg,formula_SrGa2Pt_gen_3344_relaxed__1_relaxed.cif,-0.0010270327,-6.227991690673553e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGa2Pt_gen_3344_relaxed__1_relaxed.cif,-0.813094,SrGa2Pt_gen_3344_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_SrSnIr_gen_9720_relaxed__1_relaxed.cif,0.00065121055,-7.02784934428745e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSnIr_gen_9720_relaxed__1_relaxed.cif,-0.50802386,SrSnIr_gen_9720_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Sm(ZnGa)2_gen_6667_relaxed__1_relaxed.cif,-0.001656238,-0.6695881393469624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm(ZnGa)2_gen_6667_relaxed__1_relaxed.cif,-0.4657471,Sm(ZnGa)2_gen_6667_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm2Ge2Ru2C_gen_3287_relaxed__1_relaxed.cif,0.0026782006,-4.236849777479493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Ge2Ru2C_gen_3287_relaxed__1_relaxed.cif,0.19566706,Sm2Ge2Ru2C_gen_3287_relaxed__1,3.6666666666666665,1.1055415967851334
CrystalLLM-with-sg,formula_SrLiMnMoO6_gen_1632_relaxed__1_relaxed.cif,0.9983107,-0.991037957674444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiMnMoO6_gen_1632_relaxed__1_relaxed.cif,-2.3349,SrLiMnMoO6_gen_1632_relaxed__1,3.0,1.3416407864998738
CrystalLLM-with-sg,formula_Sr2PrPbS5_gen_9729_relaxed__1_relaxed.cif,0.9995222,-0.5495688398042718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2PrPbS5_gen_9729_relaxed__1_relaxed.cif,-1.8281358,Sr2PrPbS5_gen_9729_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_Sr2CaHg_gen_4671_relaxed__1_relaxed.cif,-0.0013652369,-0.0160004159332112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2CaHg_gen_4671_relaxed__1_relaxed.cif,-0.44706362,Sr2CaHg_gen_4671_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ScCuBr_gen_180_relaxed__1_relaxed.cif,-0.0009816736,-2.7055971722024754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCuBr_gen_180_relaxed__1_relaxed.cif,-0.90913117,ScCuBr_gen_180_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Sm3BN4_gen_2567_relaxed__1_relaxed.cif,1.0006453,-2.273493571625916,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3BN4_gen_2567_relaxed__1_relaxed.cif,-0.77886033,Sm3BN4_gen_2567_relaxed__1,2.75,2.9047375096555625
CrystalLLM-with-sg,formula_SnBr2_gen_7564_relaxed__1_relaxed.cif,0.9994533,-0.0172972537908326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBr2_gen_7564_relaxed__1_relaxed.cif,-0.84029233,SnBr2_gen_7564_relaxed__1,1.6,1.2
CrystalLLM-with-sg,formula_Sm2In_gen_6482_relaxed__1_relaxed.cif,-0.0005004592,-9.196818451047916e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2In_gen_6482_relaxed__1_relaxed.cif,-0.33671567,Sm2In_gen_6482_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Sr4Bi11Pd2_gen_11304_relaxed__1_relaxed.cif,-0.00028703362,-0.545670119897643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Bi11Pd2_gen_11304_relaxed__1_relaxed.cif,-0.6347265,Sr4Bi11Pd2_gen_11304_relaxed__1,3.857142857142857,1.2453996981544782
CrystalLLM-with-sg,formula_SmDyZnPd_gen_2109_relaxed__1_relaxed.cif,-0.00065549463,-1.073065949821576e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDyZnPd_gen_2109_relaxed__1_relaxed.cif,-0.6642027,SmDyZnPd_gen_2109_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrLiCuSb2_gen_1880_relaxed__1_relaxed.cif,0.00029978156,-0.0683288057360919,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiCuSb2_gen_1880_relaxed__1_relaxed.cif,-0.8481022,SrLiCuSb2_gen_1880_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_SrGaAu3_gen_11550_relaxed__1_relaxed.cif,-0.0006189123,-0.9273704899269484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrGaAu3_gen_11550_relaxed__1_relaxed.cif,-0.62963027,SrGaAu3_gen_11550_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_Sr2InAs3_gen_749_relaxed__1_relaxed.cif,0.41054985,-2.224665278443856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2InAs3_gen_749_relaxed__1_relaxed.cif,-0.49007657,Sr2InAs3_gen_749_relaxed__1,3.6,2.65329983228432
CrystalLLM-with-sg,formula_Sm2(DyEr)3_gen_1703_relaxed__1_relaxed.cif,-0.00057971105,-0.4727576345494437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2(DyEr)3_gen_1703_relaxed__1_relaxed.cif,0.017292395,Sm2(DyEr)3_gen_1703_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sr3Sm3YSe8_gen_5304_relaxed__1_relaxed.cif,0.0007569939,-1.1128774809862249e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Sm3YSe8_gen_5304_relaxed__1_relaxed.cif,-2.0621474,Sr3Sm3YSe8_gen_5304_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm3ZnGa_gen_3195_relaxed__1_relaxed.cif,-0.0013847798,-1.7829293863555766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3ZnGa_gen_3195_relaxed__1_relaxed.cif,-0.1529302,Sm3ZnGa_gen_3195_relaxed__1,5.6,2.3323807579381204
CrystalLLM-with-sg,formula_SmCdSnHg_gen_440_relaxed__1_relaxed.cif,-0.0013529584,-2.2102474982678544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmCdSnHg_gen_440_relaxed__1_relaxed.cif,-0.07918668,SmCdSnHg_gen_440_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_SmCdAgHg_gen_10738_relaxed__1_relaxed.cif,-2.079457e-05,-1.5452766977517955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmCdAgHg_gen_10738_relaxed__1_relaxed.cif,-0.21102542,SmCdAgHg_gen_10738_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SrPbAu_gen_6241_relaxed__1_relaxed.cif,-0.0007081516,-0.5730937202182141,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPbAu_gen_6241_relaxed__1_relaxed.cif,-0.5867073,SrPbAu_gen_6241_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Sr2Al3Ir2_gen_11274_relaxed__1_relaxed.cif,0.0014100447,-2.2440757566059304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Al3Ir2_gen_11274_relaxed__1_relaxed.cif,-0.5942463,Sr2Al3Ir2_gen_11274_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_SrAsHPt2_gen_2694_relaxed__1_relaxed.cif,0.0005833544,-1.0010041146704245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAsHPt2_gen_2694_relaxed__1_relaxed.cif,-0.880463,SrAsHPt2_gen_2694_relaxed__1,3.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_ScCuPd2_gen_6213_relaxed__1_relaxed.cif,-0.0004381016,6.999863018904956e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScCuPd2_gen_6213_relaxed__1_relaxed.cif,-0.7374692,ScCuPd2_gen_6213_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sr4Sn2Pt3Au_gen_2330_relaxed__1_relaxed.cif,0.00083276257,-0.8614635161799512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Sn2Pt3Au_gen_2330_relaxed__1_relaxed.cif,-0.83212495,Sr4Sn2Pt3Au_gen_2330_relaxed__1,3.0,1.247219128924647
CrystalLLM-with-sg,formula_Sr3Co2PbCl12_gen_5461_relaxed__1_relaxed.cif,1.0010108,-1.8022300291329897e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Co2PbCl12_gen_5461_relaxed__1_relaxed.cif,-2.1750503,Sr3Co2PbCl12_gen_5461_relaxed__1,2.857142857142857,2.166535841157586
CrystalLLM-with-sg,formula_Sr2Ta2N5_gen_2601_relaxed__1_relaxed.cif,1.0003172,-0.102797085670732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Ta2N5_gen_2601_relaxed__1_relaxed.cif,-1.2961062,Sr2Ta2N5_gen_2601_relaxed__1,2.4444444444444446,1.0657403385139377
CrystalLLM-with-sg,formula_Sn3NO3_gen_9091_relaxed__1_relaxed.cif,0.9986495,-4.5768140472047945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn3NO3_gen_9091_relaxed__1_relaxed.cif,-0.96309066,Sn3NO3_gen_9091_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Sr2LiLaH11Pd3_gen_9649_relaxed__1_relaxed.cif,0.9979532,-0.7364036442339128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2LiLaH11Pd3_gen_9649_relaxed__1_relaxed.cif,-2.432739,Sr2LiLaH11Pd3_gen_9649_relaxed__1,2.3333333333333335,1.7320508075688774
CrystalLLM-with-sg,formula_Sr3CuH_gen_6064_relaxed__1_relaxed.cif,0.001781147,-9.176825182121286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3CuH_gen_6064_relaxed__1_relaxed.cif,-0.21268627,Sr3CuH_gen_6064_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_SmAl2Ag3_gen_4658_relaxed__1_relaxed.cif,-0.00018523633,-3.663104030405268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmAl2Ag3_gen_4658_relaxed__1_relaxed.cif,-0.2600425,SmAl2Ag3_gen_4658_relaxed__1,4.5,3.2015621187164243
CrystalLLM-with-sg,formula_Sm3CoBr_gen_321_relaxed__1_relaxed.cif,-0.0009691343,-2.762415876305841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3CoBr_gen_321_relaxed__1_relaxed.cif,-0.27975598,Sm3CoBr_gen_321_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_SnHgAu_gen_5121_relaxed__1_relaxed.cif,0.0007479489,-0.1117145353852866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnHgAu_gen_5121_relaxed__1_relaxed.cif,-0.078292355,SnHgAu_gen_5121_relaxed__1,4.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_SrMgSn_gen_6999_relaxed__1_relaxed.cif,-0.0014271364,-1.9138203959609348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrMgSn_gen_6999_relaxed__1_relaxed.cif,-0.48384684,SrMgSn_gen_6999_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_SmLuCoCu_gen_5347_relaxed__1_relaxed.cif,-0.0012516193,-3.3096869673653897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmLuCoCu_gen_5347_relaxed__1_relaxed.cif,0.6440717,SmLuCoCu_gen_5347_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Sc7In_gen_11845_relaxed__1_relaxed.cif,-0.0004207492,-0.9907977570712648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc7In_gen_11845_relaxed__1_relaxed.cif,-0.35422772,Sc7In_gen_11845_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Sm2SiIr2_gen_4860_relaxed__1_relaxed.cif,0.0011109933,-1.2441558708836298e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2SiIr2_gen_4860_relaxed__1_relaxed.cif,-0.82599604,Sm2SiIr2_gen_4860_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Sm3Zr4N8_gen_2283_relaxed__1_relaxed.cif,0.9992795,-2.574311278304199e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Zr4N8_gen_2283_relaxed__1_relaxed.cif,-1.6681144,Sm3Zr4N8_gen_2283_relaxed__1,5.25,0.82915619758885
CrystalLLM-with-sg,formula_SmMgPb_gen_795_relaxed__1_relaxed.cif,-3.5028905e-05,-3.01094679714495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmMgPb_gen_795_relaxed__1_relaxed.cif,-0.40777284,SmMgPb_gen_795_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Sn4IrRh_gen_889_relaxed__1_relaxed.cif,0.0007265955,-2.437866235431186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn4IrRh_gen_889_relaxed__1_relaxed.cif,0.28663456,Sn4IrRh_gen_889_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_TaAlCu_gen_11963_relaxed__1_relaxed.cif,0.00033458322,-2.518673191179006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaAlCu_gen_11963_relaxed__1_relaxed.cif,-0.097812474,TaAlCu_gen_11963_relaxed__1,5.0,2.8284271247461903
CrystalLLM-with-sg,formula_SrPrNd2_gen_7085_relaxed__1_relaxed.cif,-0.000416331,-1.0325160117369827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrPrNd2_gen_7085_relaxed__1_relaxed.cif,0.1599907,SrPrNd2_gen_7085_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sm2HoScTe4_gen_8464_relaxed__1_relaxed.cif,-0.00025022775,-0.0520444558617214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2HoScTe4_gen_8464_relaxed__1_relaxed.cif,-1.3989964,Sm2HoScTe4_gen_8464_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Ta5Cr_gen_6780_relaxed__1_relaxed.cif,0.00068265945,-2.503069959999394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta5Cr_gen_6780_relaxed__1_relaxed.cif,0.62070763,Ta5Cr_gen_6780_relaxed__1,5.4,3.3823069050575527
CrystalLLM-with-sg,formula_Sm2GaI2_gen_1982_relaxed__1_relaxed.cif,-0.00085058436,-1.441421421501003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2GaI2_gen_1982_relaxed__1_relaxed.cif,-0.7933514,Sm2GaI2_gen_1982_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm2Dy2Tm7Sc3_gen_3125_relaxed__1_relaxed.cif,-0.0008277185,-0.3274315793562665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Dy2Tm7Sc3_gen_3125_relaxed__1_relaxed.cif,0.032675996,Sm2Dy2Tm7Sc3_gen_3125_relaxed__1,8.571428571428571,0.7284313590846836
CrystalLLM-with-sg,formula_SrLiTb3Br8_gen_11662_relaxed__1_relaxed.cif,-0.0016701184,-0.3675097918899499,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiTb3Br8_gen_11662_relaxed__1_relaxed.cif,-1.5458999,SrLiTb3Br8_gen_11662_relaxed__1,3.4444444444444446,1.2570787221094177
CrystalLLM-with-sg,formula_ScSnIr2_gen_5980_relaxed__1_relaxed.cif,0.0008930154,-2.839551978772869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScSnIr2_gen_5980_relaxed__1_relaxed.cif,-0.48240542,ScSnIr2_gen_5980_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm2Dy3Ho4Er_gen_7119_relaxed__1_relaxed.cif,0.0006669089,-1.0476119830672292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Dy3Ho4Er_gen_7119_relaxed__1_relaxed.cif,-2.4010828,Sm2Dy3Ho4Er_gen_7119_relaxed__1,3.769230769230769,1.6245163139956058
CrystalLLM-with-sg,formula_SnHg3Bi2_gen_10206_relaxed__1_relaxed.cif,-0.0015922002,-0.1023889349338608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnHg3Bi2_gen_10206_relaxed__1_relaxed.cif,-0.014193043,SnHg3Bi2_gen_10206_relaxed__1,3.0,0.816496580927726
CrystalLLM-with-sg,formula_Sm2Hg3_gen_11942_relaxed__1_relaxed.cif,-0.0022691973,-0.3634923971309414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Hg3_gen_11942_relaxed__1_relaxed.cif,-0.44199193,Sm2Hg3_gen_11942_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_SrLi2Ca_gen_6221_relaxed__1_relaxed.cif,-0.004130516,8.210247647545645e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi2Ca_gen_6221_relaxed__1_relaxed.cif,0.0005375594,SrLi2Ca_gen_6221_relaxed__1,5.5,2.0615528128088303
CrystalLLM-with-sg,formula_Sc3Rh_gen_4207_relaxed__1_relaxed.cif,-0.0007931441,-0.5458950828956244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc3Rh_gen_4207_relaxed__1_relaxed.cif,-0.657407,Sc3Rh_gen_4207_relaxed__1,4.666666666666667,2.494438257849294
CrystalLLM-with-sg,formula_SrAl3Pt2_gen_11183_relaxed__1_relaxed.cif,-0.00084351003,-7.504568578494157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAl3Pt2_gen_11183_relaxed__1_relaxed.cif,-0.9366424,SrAl3Pt2_gen_11183_relaxed__1,9.0,4.123105625617661
CrystalLLM-with-sg,formula_SrLiHgBi_gen_5227_relaxed__1_relaxed.cif,-0.0006525032,-0.1362062479737877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiHgBi_gen_5227_relaxed__1_relaxed.cif,0.09739998,SrLiHgBi_gen_5227_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm2Ga3Cu4Hg_gen_9332_relaxed__1_relaxed.cif,-0.0012907721,-1.4250082268533275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Ga3Cu4Hg_gen_9332_relaxed__1_relaxed.cif,-0.4626443,Sm2Ga3Cu4Hg_gen_9332_relaxed__1,6.0,3.4641016151377544
CrystalLLM-with-sg,formula_SrLiHg6Pb_gen_7334_relaxed__1_relaxed.cif,-0.0027733967,-0.0247650890338252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLiHg6Pb_gen_7334_relaxed__1_relaxed.cif,-0.3307747,SrLiHg6Pb_gen_7334_relaxed__1,5.428571428571429,2.1946130708196026
CrystalLLM-with-sg,formula_Sr5Li_gen_6349_relaxed__1_relaxed.cif,-0.0015461184,-8.383222785174595e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr5Li_gen_6349_relaxed__1_relaxed.cif,-0.090495974,Sr5Li_gen_6349_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Sr8LiHgAu_gen_5110_relaxed__1_relaxed.cif,-0.0015256219,-0.4912565997525481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr8LiHgAu_gen_5110_relaxed__1_relaxed.cif,-0.65911424,Sr8LiHgAu_gen_5110_relaxed__1,4.777777777777778,1.547598697464902
CrystalLLM-with-sg,formula_Sm2AuC_gen_4280_relaxed__1_relaxed.cif,-0.00027080253,-1.582764401600685,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2AuC_gen_4280_relaxed__1_relaxed.cif,0.47792724,Sm2AuC_gen_4280_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_SmGe2IrPd_gen_9596_relaxed__1_relaxed.cif,-0.00023189932,-0.0617048943336969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmGe2IrPd_gen_9596_relaxed__1_relaxed.cif,-0.75600684,SmGe2IrPd_gen_9596_relaxed__1,5.5,3.774917217635375
CrystalLLM-with-sg,formula_SmGa2_gen_8855_relaxed__1_relaxed.cif,-0.0006990507,-3.453454356104636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmGa2_gen_8855_relaxed__1_relaxed.cif,-0.55213654,SmGa2_gen_8855_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm(PdAu)2_gen_6601_relaxed__1_relaxed.cif,-0.0006118119,-0.3912812678448473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm(PdAu)2_gen_6601_relaxed__1_relaxed.cif,-0.8441067,Sm(PdAu)2_gen_6601_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Sr(LiCa)2_gen_4758_relaxed__1_relaxed.cif,0.00096700713,-1.454547931228651e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(LiCa)2_gen_4758_relaxed__1_relaxed.cif,-0.012178257,Sr(LiCa)2_gen_4758_relaxed__1,4.5,2.8722813232690143
CrystalLLM-with-sg,formula_Sm4Ga5Rh7_gen_9290_relaxed__1_relaxed.cif,-0.00046373904,-0.0400104918813329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4Ga5Rh7_gen_9290_relaxed__1_relaxed.cif,-0.78324187,Sm4Ga5Rh7_gen_9290_relaxed__1,4.1875,1.589762167747113
CrystalLLM-with-sg,formula_SrCuGe2_gen_8216_relaxed__1_relaxed.cif,0.00059503317,-1.3109920525414531,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCuGe2_gen_8216_relaxed__1_relaxed.cif,-0.45244345,SrCuGe2_gen_8216_relaxed__1,5.0,2.943920288775949
CrystalLLM-with-sg,formula_SrY(GaPd)2_gen_5342_relaxed__1_relaxed.cif,-0.00050165504,-0.5366179120678733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrY(GaPd)2_gen_5342_relaxed__1_relaxed.cif,-0.8065915,SrY(GaPd)2_gen_5342_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Sr2Ce3Y3S8_gen_7851_relaxed__1_relaxed.cif,0.001542449,-0.5819525774242097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Ce3Y3S8_gen_7851_relaxed__1_relaxed.cif,-2.2557263,Sr2Ce3Y3S8_gen_7851_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Sr3Te5_gen_8965_relaxed__1_relaxed.cif,0.9991981,-2.5453445483522628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr3Te5_gen_8965_relaxed__1_relaxed.cif,-1.6383934,Sr3Te5_gen_8965_relaxed__1,5.142857142857143,0.9897433186107869
CrystalLLM-with-sg,formula_Sc3ZnRu2_gen_3851_relaxed__1_relaxed.cif,-0.00043409318,-1.3703896302565624e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc3ZnRu2_gen_3851_relaxed__1_relaxed.cif,-0.54930145,Sc3ZnRu2_gen_3851_relaxed__1,8.333333333333334,0.74535599249993
CrystalLLM-with-sg,formula_Sr6Mg_gen_8918_relaxed__1_relaxed.cif,-0.0015935525,-0.0318620802508764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr6Mg_gen_8918_relaxed__1_relaxed.cif,-0.08313506,Sr6Mg_gen_8918_relaxed__1,4.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_SrLi(ScHg2)2_gen_4815_relaxed__1_relaxed.cif,-0.0011567175,-1.5161187224918429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrLi(ScHg2)2_gen_4815_relaxed__1_relaxed.cif,-0.15163706,SrLi(ScHg2)2_gen_4815_relaxed__1,2.4,1.9595917942265422
CrystalLLM-with-sg,formula_Sm3(AlGe2)2_gen_10774_relaxed__1_relaxed.cif,-0.00010250509,-1.418801849873038e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3(AlGe2)2_gen_10774_relaxed__1_relaxed.cif,-0.52687377,Sm3(AlGe2)2_gen_10774_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_Sr4Li3Ca2_gen_8813_relaxed__1_relaxed.cif,-0.003192082,1.2805239852477466e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Li3Ca2_gen_8813_relaxed__1_relaxed.cif,-0.019526914,Sr4Li3Ca2_gen_8813_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Sm3Sc2Ag3Te10_gen_7172_relaxed__1_relaxed.cif,1.0002469,-0.018199133194412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Sc2Ag3Te10_gen_7172_relaxed__1_relaxed.cif,-1.0156858,Sm3Sc2Ag3Te10_gen_7172_relaxed__1,4.722222222222222,1.238527600533775
CrystalLLM-with-sg,formula_Sn3Rh2_gen_1638_relaxed__1_relaxed.cif,0.0008654855,-7.973708069608705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn3Rh2_gen_1638_relaxed__1_relaxed.cif,-0.44927326,Sn3Rh2_gen_1638_relaxed__1,5.2,1.6
CrystalLLM-with-sg,formula_SrIn4(Ag2Au3)3_gen_1599_relaxed__1_relaxed.cif,0.0004412979,-6.264634245514225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrIn4(Ag2Au3)3_gen_1599_relaxed__1_relaxed.cif,-0.23444073,SrIn4(Ag2Au3)3_gen_1599_relaxed__1,8.11111111111111,1.0482201257840669
CrystalLLM-with-sg,formula_SmEr3Tl3Te8_gen_10400_relaxed__1_relaxed.cif,0.009237509,-9.024292599141133e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmEr3Tl3Te8_gen_10400_relaxed__1_relaxed.cif,-0.718426,SmEr3Tl3Te8_gen_10400_relaxed__1,6.666666666666667,0.7453559924999299
CrystalLLM-with-sg,formula_Sm2TlGa_gen_2955_relaxed__1_relaxed.cif,-0.00019172207,-1.8225261155613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2TlGa_gen_2955_relaxed__1_relaxed.cif,-0.22783425,Sm2TlGa_gen_2955_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SmSiNiBPt6_gen_5589_relaxed__1_relaxed.cif,-0.0005502403,-0.026112034562855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmSiNiBPt6_gen_5589_relaxed__1_relaxed.cif,-0.522118,SmSiNiBPt6_gen_5589_relaxed__1,4.0,2.5298221281347035
CrystalLLM-with-sg,formula_SrAg2PdPb_gen_11862_relaxed__1_relaxed.cif,-0.0012627617,-0.3392205416798894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrAg2PdPb_gen_11862_relaxed__1_relaxed.cif,-0.41282043,SrAg2PdPb_gen_11862_relaxed__1,4.75,2.277608394786075
CrystalLLM-with-sg,formula_SmDy2Sc_gen_8704_relaxed__1_relaxed.cif,-0.0011934415,-0.5961549440088622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDy2Sc_gen_8704_relaxed__1_relaxed.cif,0.097170174,SmDy2Sc_gen_8704_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Sr8LiTl2_gen_3441_relaxed__1_relaxed.cif,-0.0019077659,-1.1115425287031296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr8LiTl2_gen_3441_relaxed__1_relaxed.cif,-0.14719817,Sr8LiTl2_gen_3441_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Ta(MoH)2_gen_2669_relaxed__1_relaxed.cif,-0.00056324154,-1.749247757665465e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta(MoH)2_gen_2669_relaxed__1_relaxed.cif,-0.2472378,Ta(MoH)2_gen_2669_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sm3YS6_gen_5487_relaxed__1_relaxed.cif,-0.0008914843,-1.5660226113299214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3YS6_gen_5487_relaxed__1_relaxed.cif,-1.8500617,Sm3YS6_gen_5487_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_Sc8Sn2Pb_gen_9354_relaxed__1_relaxed.cif,-0.00054515526,-1.1212481933415417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sc8Sn2Pb_gen_9354_relaxed__1_relaxed.cif,-0.36730677,Sc8Sn2Pb_gen_9354_relaxed__1,5.6,3.4698703145794947
CrystalLLM-with-sg,formula_Ta2Cd2GaO9_gen_10480_relaxed__1_relaxed.cif,0.99734974,-0.3102788814976137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta2Cd2GaO9_gen_10480_relaxed__1_relaxed.cif,-2.5454967,Ta2Cd2GaO9_gen_10480_relaxed__1,2.3076923076923075,1.0658774200423862
CrystalLLM-with-sg,formula_SrCaTl_gen_1025_relaxed__1_relaxed.cif,-0.0027841553,-1.0279013443989158e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrCaTl_gen_1025_relaxed__1_relaxed.cif,-0.3242051,SrCaTl_gen_1025_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Sr(AgHg)2_gen_4924_relaxed__1_relaxed.cif,-0.00053767115,-1.0036694952279748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(AgHg)2_gen_4924_relaxed__1_relaxed.cif,0.06693767,Sr(AgHg)2_gen_4924_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Sr_gen_6191_relaxed__1_relaxed.cif,-0.0017505661,8.489660329205603e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr_gen_6191_relaxed__1_relaxed.cif,-0.16033894,Sr_gen_6191_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr4Hg7Sb_gen_11549_relaxed__1_relaxed.cif,-0.00033938885,-0.0306208508741865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr4Hg7Sb_gen_11549_relaxed__1_relaxed.cif,-0.4284972,Sr4Hg7Sb_gen_11549_relaxed__1,7.125,1.6153559979150107
CrystalLLM-with-sg,formula_ScAu_gen_2078_relaxed__1_relaxed.cif,-0.00025713444,5.0436097894016816e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScAu_gen_2078_relaxed__1_relaxed.cif,-0.81679726,ScAu_gen_2078_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr5PrSmGaSe10_gen_9100_relaxed__1_relaxed.cif,0.9993683,-1.5836256914734397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr5PrSmGaSe10_gen_9100_relaxed__1_relaxed.cif,-1.8566424,Sr5PrSmGaSe10_gen_9100_relaxed__1,4.333333333333333,1.3743685418725535
CrystalLLM-with-sg,formula_SrY(AsSe4)2_gen_3146_relaxed__1_relaxed.cif,0.99841416,-0.0659006356259739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrY(AsSe4)2_gen_3146_relaxed__1_relaxed.cif,-1.0409358,SrY(AsSe4)2_gen_3146_relaxed__1,2.6666666666666665,2.0949675149960894
CrystalLLM-with-sg,formula_TaCuPt2_gen_5264_relaxed__1_relaxed.cif,-0.0020610094,-1.8407290822400708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaCuPt2_gen_5264_relaxed__1_relaxed.cif,-0.50347316,TaCuPt2_gen_5264_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Sm8As3CS3_gen_5522_relaxed__1_relaxed.cif,-0.00038673356,-3.242889913974638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm8As3CS3_gen_5522_relaxed__1_relaxed.cif,-1.6746086,Sm8As3CS3_gen_5522_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_SrMgGaAu2_gen_4450_relaxed__1_relaxed.cif,-0.00014476106,-1.1032391347908437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrMgGaAu2_gen_4450_relaxed__1_relaxed.cif,-0.31073475,SrMgGaAu2_gen_4450_relaxed__1,1.5,1.0
CrystalLLM-with-sg,formula_ScTe4_gen_2920_relaxed__1_relaxed.cif,-0.0006195493,-3.09330601638419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTe4_gen_2920_relaxed__1_relaxed.cif,-0.47297165,ScTe4_gen_2920_relaxed__1,3.2,0.39999999999999997
CrystalLLM-with-sg,formula_Sm2RuAu_gen_4451_relaxed__1_relaxed.cif,-0.00024718046,-3.114008100517622e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2RuAu_gen_4451_relaxed__1_relaxed.cif,-0.5147652,Sm2RuAu_gen_4451_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Sm3Mn4O11_gen_11315_relaxed__1_relaxed.cif,-0.002855599,-0.0416277243512962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3Mn4O11_gen_11315_relaxed__1_relaxed.cif,-2.6861792,Sm3Mn4O11_gen_11315_relaxed__1,3.5789473684210527,2.110519753238255
CrystalLLM-with-sg,formula_Ta3Os_gen_7216_relaxed__1_relaxed.cif,0.0006248951,-1.6266400031499544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Ta3Os_gen_7216_relaxed__1_relaxed.cif,-0.26528925,Ta3Os_gen_7216_relaxed__1,7.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Sm2Si3Rh5_gen_8694_relaxed__1_relaxed.cif,0.0008110069,-0.0284565757208618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Si3Rh5_gen_8694_relaxed__1_relaxed.cif,-0.95809114,Sm2Si3Rh5_gen_8694_relaxed__1,5.333333333333333,2.0816659994661326
CrystalLLM-with-sg,formula_SrSi3Ni_gen_6518_relaxed__1_relaxed.cif,-0.0006927103,-4.727262380651736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrSi3Ni_gen_6518_relaxed__1_relaxed.cif,0.4091908,SrSi3Ni_gen_6518_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_SmTm2_gen_7549_relaxed__1_relaxed.cif,-0.0004481785,-0.6021261923196674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmTm2_gen_7549_relaxed__1_relaxed.cif,0.016493678,SmTm2_gen_7549_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sr2Li2Ca5Hg3_gen_11865_relaxed__1_relaxed.cif,-0.0006615743,-0.0641282543171673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Li2Ca5Hg3_gen_11865_relaxed__1_relaxed.cif,-0.55030227,Sr2Li2Ca5Hg3_gen_11865_relaxed__1,4.0,2.160246899469287
CrystalLLM-with-sg,formula_SmTl2BiTe4_gen_3676_relaxed__1_relaxed.cif,0.005476374,-0.7724008875838144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmTl2BiTe4_gen_3676_relaxed__1_relaxed.cif,-0.87147677,SmTl2BiTe4_gen_3676_relaxed__1,5.142857142857143,0.8329931278350428
CrystalLLM-with-sg,formula_SmHoHg2_gen_3222_relaxed__1_relaxed.cif,-0.0018465593,-6.455524601738813e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmHoHg2_gen_3222_relaxed__1_relaxed.cif,-0.44925645,SmHoHg2_gen_3222_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sr2Sn4N_gen_5102_relaxed__1_relaxed.cif,0.00036695227,-9.873637694256354,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Sn4N_gen_5102_relaxed__1_relaxed.cif,0.18533069,Sr2Sn4N_gen_5102_relaxed__1,3.3333333333333335,2.2110831935702664
CrystalLLM-with-sg,formula_Sr2AuCl_gen_8267_relaxed__1_relaxed.cif,0.007295482,-2.407037053531688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2AuCl_gen_8267_relaxed__1_relaxed.cif,-1.4699006,Sr2AuCl_gen_8267_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Sr8Tl_gen_672_relaxed__1_relaxed.cif,-0.0015460253,-0.4031926953469331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr8Tl_gen_672_relaxed__1_relaxed.cif,-0.32706285,Sr8Tl_gen_672_relaxed__1,2.8,1.3266499161421599
CrystalLLM-with-sg,formula_Sm6Sn2HSe3_gen_8536_relaxed__1_relaxed.cif,0.004498441,-1.0203725996639028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6Sn2HSe3_gen_8536_relaxed__1_relaxed.cif,-1.5697601,Sm6Sn2HSe3_gen_8536_relaxed__1,3.7142857142857144,1.2777531299998799
CrystalLLM-with-sg,formula_SrErTe2(ClO6)2_gen_6764_relaxed__1_relaxed.cif,1.0003527,-1.7095416795356353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SrErTe2(ClO6)2_gen_6764_relaxed__1_relaxed.cif,-1.6748304,SrErTe2(ClO6)2_gen_6764_relaxed__1,1.7058823529411764,1.2725475089872902
CrystalLLM-with-sg,formula_ScTl3Ag2Br9_gen_11751_relaxed__1_relaxed.cif,1.0003691,-0.5257064773372352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTl3Ag2Br9_gen_11751_relaxed__1_relaxed.cif,-0.78504264,ScTl3Ag2Br9_gen_11751_relaxed__1,2.4285714285714284,1.3477115902938004
CrystalLLM-with-sg,formula_Sm4PSI2_gen_1579_relaxed__1_relaxed.cif,-0.0011020266,-4.081293266276898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4PSI2_gen_1579_relaxed__1_relaxed.cif,-1.6034411,Sm4PSI2_gen_1579_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Sn3As10H3_gen_6063_relaxed__1_relaxed.cif,0.99975157,-0.0816670602595865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sn3As10H3_gen_6063_relaxed__1_relaxed.cif,-0.057728603,Sn3As10H3_gen_6063_relaxed__1,1.9230769230769231,1.2064913185660093
CrystalLLM-with-sg,formula_SmY3ErSc_gen_1511_relaxed__1_relaxed.cif,-0.0012417398,-0.2830507236330657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmY3ErSc_gen_1511_relaxed__1_relaxed.cif,0.016877413,SmY3ErSc_gen_1511_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ScTaOs_gen_3052_relaxed__1_relaxed.cif,0.000517644,-3.65391409848218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScTaOs_gen_3052_relaxed__1_relaxed.cif,-0.062595144,ScTaOs_gen_3052_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Sr(CdSn)2_gen_5250_relaxed__1_relaxed.cif,-4.990399e-05,-1.2230003483532377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr(CdSn)2_gen_5250_relaxed__1_relaxed.cif,-0.2997676,Sr(CdSn)2_gen_5250_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Sm8IrPt3Br4_gen_6661_relaxed__1_relaxed.cif,-0.00092065334,-0.1992500189172606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm8IrPt3Br4_gen_6661_relaxed__1_relaxed.cif,-1.3433791,Sm8IrPt3Br4_gen_6661_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Sr2Li3Te4O11_gen_3438_relaxed__1_relaxed.cif,0.9986659,-0.1319721148861451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Li3Te4O11_gen_3438_relaxed__1_relaxed.cif,-1.9797171,Sr2Li3Te4O11_gen_3438_relaxed__1,2.473684210526316,1.3905099803813585
CrystalLLM-with-sg,formula_Sm6SiSb3Te2_gen_2866_relaxed__1_relaxed.cif,-0.00052784756,-1.5521305627639126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm6SiSb3Te2_gen_2866_relaxed__1_relaxed.cif,-1.1958559,Sm6SiSb3Te2_gen_2866_relaxed__1,4.571428571428571,0.7284313590846835
CrystalLLM-with-sg,formula_SmEr2Lu_gen_8066_relaxed__1_relaxed.cif,-0.00060370564,-1.0561187051831005,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmEr2Lu_gen_8066_relaxed__1_relaxed.cif,0.0062939227,SmEr2Lu_gen_8066_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm4TlPb_gen_95_relaxed__1_relaxed.cif,0.00029165298,3.864931704101642e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm4TlPb_gen_95_relaxed__1_relaxed.cif,-0.35867792,Sm4TlPb_gen_95_relaxed__1,8.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_TaFeIr2_gen_9683_relaxed__1_relaxed.cif,-0.00064430386,-0.8392816485217676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_TaFeIr2_gen_9683_relaxed__1_relaxed.cif,-0.45250803,TaFeIr2_gen_9683_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm3P3HO13_gen_2442_relaxed__1_relaxed.cif,1.0000101,-0.9136920104712044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm3P3HO13_gen_2442_relaxed__1_relaxed.cif,-3.288407,Sm3P3HO13_gen_2442_relaxed__1,1.8823529411764706,1.604491964351277
CrystalLLM-with-sg,formula_Sr2Bi_gen_11378_relaxed__1_relaxed.cif,-0.00014233962,-2.0313040503729734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sr2Bi_gen_11378_relaxed__1_relaxed.cif,-0.8000858,Sr2Bi_gen_11378_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_SmDyPN_gen_7717_relaxed__1_relaxed.cif,1.0010453,-1.003257701126998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SmDyPN_gen_7717_relaxed__1_relaxed.cif,-1.2329456,SmDyPN_gen_7717_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_SnBi3H2Pd9_gen_2901_relaxed__1_relaxed.cif,-0.0016728267,-1.3428136039086422,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_SnBi3H2Pd9_gen_2901_relaxed__1_relaxed.cif,-0.3236255,SnBi3H2Pd9_gen_2901_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_ScPd3_gen_2289_relaxed__1_relaxed.cif,0.0002146028,-9.052076597602629e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_ScPd3_gen_2289_relaxed__1_relaxed.cif,-0.8607131,ScPd3_gen_2289_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sm2Y3Ho2Tm5_gen_10092_relaxed__1_relaxed.cif,-0.001322519,-0.0219993666267199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part0/formula_Sm2Y3Ho2Tm5_gen_10092_relaxed__1_relaxed.cif,0.045085132,Sm2Y3Ho2Tm5_gen_10092_relaxed__1,8.142857142857142,0.8329931278350429
CrystalLLM-with-sg,formula_Y3Tm4In_gen_369_relaxed__1_relaxed.cif,0.00050623715,-0.0239489748341564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Tm4In_gen_369_relaxed__1_relaxed.cif,-0.40374446,Y3Tm4In_gen_369_relaxed__1,5.6923076923076925,1.7269187938956652
CrystalLLM-with-sg,formula_TmAgSnTe3_gen_4142_relaxed__1_relaxed.cif,0.9999882,-0.7317281080599966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmAgSnTe3_gen_4142_relaxed__1_relaxed.cif,-0.8339659,TmAgSnTe3_gen_4142_relaxed__1,3.3333333333333335,1.1055415967851332
CrystalLLM-with-sg,formula_Zn4(RuO4)3_gen_4259_relaxed__1_relaxed.cif,0.994485,-0.0852352089803028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn4(RuO4)3_gen_4259_relaxed__1_relaxed.cif,-1.2847886,Zn4(RuO4)3_gen_4259_relaxed__1,2.7777777777777777,0.9162456945817024
CrystalLLM-with-sg,formula_TlIn2_gen_10628_relaxed__1_relaxed.cif,-0.0006928593,-0.5094343014137129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlIn2_gen_10628_relaxed__1_relaxed.cif,0.017988876,TlIn2_gen_10628_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TmZrTe2_gen_9623_relaxed__1_relaxed.cif,-0.0006076768,-0.0634752126736407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmZrTe2_gen_9623_relaxed__1_relaxed.cif,-1.149443,TmZrTe2_gen_9623_relaxed__1,4.571428571428571,1.1780301787479033
CrystalLLM-with-sg,formula_TlNi4As3_gen_10898_relaxed__1_relaxed.cif,-4.056096e-05,-0.0853559453693319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlNi4As3_gen_10898_relaxed__1_relaxed.cif,-0.21987829,TlNi4As3_gen_10898_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_ZnAgPbCl6_gen_10456_relaxed__1_relaxed.cif,1.0014094,-0.1737007972662784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnAgPbCl6_gen_10456_relaxed__1_relaxed.cif,-1.2727798,ZnAgPbCl6_gen_10456_relaxed__1,2.0,1.0540925533894598
CrystalLLM-with-sg,formula_ZrH3Rh_gen_4275_relaxed__1_relaxed.cif,0.00016897172,-30.108955430085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrH3Rh_gen_4275_relaxed__1_relaxed.cif,-0.48362842,ZrH3Rh_gen_4275_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Zn3CuAg_gen_2065_relaxed__1_relaxed.cif,-0.00050874427,-0.3324910271197514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3CuAg_gen_2065_relaxed__1_relaxed.cif,-0.090018906,Zn3CuAg_gen_2065_relaxed__1,6.0,0.8944271909999159
CrystalLLM-with-sg,formula_TlInAu_gen_7411_relaxed__1_relaxed.cif,-0.00057535246,-6.908230714619729e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlInAu_gen_7411_relaxed__1_relaxed.cif,-0.09066235,TlInAu_gen_7411_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_TlInHgSe3_gen_10912_relaxed__1_relaxed.cif,0.99856055,-0.4928926405783894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlInHgSe3_gen_10912_relaxed__1_relaxed.cif,-0.4016837,TlInHgSe3_gen_10912_relaxed__1,3.8333333333333335,1.2133516482134197
CrystalLLM-with-sg,formula_ZnGaGe_gen_2333_relaxed__1_relaxed.cif,-0.0013841316,-1.7003195226307508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnGaGe_gen_2333_relaxed__1_relaxed.cif,-0.043866605,ZnGaGe_gen_2333_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZrTl2(AgTe2)2_gen_170_relaxed__1_relaxed.cif,0.0032501295,-1.905085769508194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTl2(AgTe2)2_gen_170_relaxed__1_relaxed.cif,-0.5532408,ZrTl2(AgTe2)2_gen_170_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Y5FeO6_gen_8415_relaxed__1_relaxed.cif,0.0017646477,-2.20126263190824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5FeO6_gen_8415_relaxed__1_relaxed.cif,-2.4887862,Y5FeO6_gen_8415_relaxed__1,2.4285714285714284,1.049781318335648
CrystalLLM-with-sg,formula_ZnNiRu_gen_1691_relaxed__1_relaxed.cif,0.00027881563,-4.609348211584431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnNiRu_gen_1691_relaxed__1_relaxed.cif,1.1058061,ZnNiRu_gen_1691_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_ZrNi4Sn_gen_4940_relaxed__1_relaxed.cif,0.00019532442,-2.306006614496357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrNi4Sn_gen_4940_relaxed__1_relaxed.cif,-0.37499678,ZrNi4Sn_gen_4940_relaxed__1,5.2,3.4292856398964497
CrystalLLM-with-sg,formula_Zn7AgHg6_gen_6130_relaxed__1_relaxed.cif,-0.00082520023,-0.383526282843345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn7AgHg6_gen_6130_relaxed__1_relaxed.cif,0.030903652,Zn7AgHg6_gen_6130_relaxed__1,5.214285714285714,1.4725377234348787
CrystalLLM-with-sg,formula_YIn7Ni5_gen_1036_relaxed__1_relaxed.cif,-0.0006573498,-0.1567899641538898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YIn7Ni5_gen_1036_relaxed__1_relaxed.cif,-0.2841751,YIn7Ni5_gen_1036_relaxed__1,4.111111111111111,2.078698548207745
CrystalLLM-with-sg,formula_Y2B3Rh2_gen_10583_relaxed__1_relaxed.cif,-0.00062182546,-1.872381736526832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2B3Rh2_gen_10583_relaxed__1_relaxed.cif,-0.6980792,Y2B3Rh2_gen_10583_relaxed__1,4.0,2.0
CrystalLLM-with-sg,formula_YHoPd2_gen_4370_relaxed__1_relaxed.cif,-0.00020030513,-2.467063512137385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoPd2_gen_4370_relaxed__1_relaxed.cif,-0.6033941,YHoPd2_gen_4370_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_VPd6Au_gen_8262_relaxed__1_relaxed.cif,-0.00016069785,-1.156743711923481e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VPd6Au_gen_8262_relaxed__1_relaxed.cif,0.0024214238,VPd6Au_gen_8262_relaxed__1,10.285714285714286,1.2777531299998797
CrystalLLM-with-sg,formula_ZrScIn2_gen_5796_relaxed__1_relaxed.cif,0.00026030466,-3.5984689644386325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrScIn2_gen_5796_relaxed__1_relaxed.cif,-0.320073,ZrScIn2_gen_5796_relaxed__1,8.5,1.5
CrystalLLM-with-sg,formula_VN_gen_8608_relaxed__1_relaxed.cif,-0.00018226728,-27.82435284089526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VN_gen_8608_relaxed__1_relaxed.cif,0.033644468,VN_gen_8608_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Zr3Hg5H2_gen_10520_relaxed__1_relaxed.cif,-0.0029313304,-0.1693521955856031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3Hg5H2_gen_10520_relaxed__1_relaxed.cif,-0.025522113,Zr3Hg5H2_gen_10520_relaxed__1,5.666666666666667,4.459696053419884
CrystalLLM-with-sg,formula_Zr2OsPb_gen_620_relaxed__1_relaxed.cif,-0.00029528514,-1.3574559580737156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2OsPb_gen_620_relaxed__1_relaxed.cif,-0.35079104,Zr2OsPb_gen_620_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_TmHgPdPt_gen_2921_relaxed__1_relaxed.cif,-0.00016421825,-2.155950386236924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmHgPdPt_gen_2921_relaxed__1_relaxed.cif,-0.40663803,TmHgPdPt_gen_2921_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tm6ScSn_gen_8371_relaxed__1_relaxed.cif,2.5257468e-06,-1.7822638032682143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6ScSn_gen_8371_relaxed__1_relaxed.cif,-0.16168001,Tm6ScSn_gen_8371_relaxed__1,6.25,3.031088913245535
CrystalLLM-with-sg,formula_Y2Sc(InIr)3_gen_4138_relaxed__1_relaxed.cif,-9.659678e-05,-7.097995788877221e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Sc(InIr)3_gen_4138_relaxed__1_relaxed.cif,-0.8266833,Y2Sc(InIr)3_gen_4138_relaxed__1,7.875,0.7806247497997998
CrystalLLM-with-sg,formula_YNi2_gen_3759_relaxed__1_relaxed.cif,0.0001328215,-1.1062555773997708e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YNi2_gen_3759_relaxed__1_relaxed.cif,-0.43788785,YNi2_gen_3759_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Tm12Co5Bi_gen_11000_relaxed__1_relaxed.cif,-0.001404129,-1.1539474175192603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm12Co5Bi_gen_11000_relaxed__1_relaxed.cif,-0.4291478,Tm12Co5Bi_gen_11000_relaxed__1,3.6,2.1228911104120876
CrystalLLM-with-sg,formula_Zr2MnPt_gen_4662_relaxed__1_relaxed.cif,-0.0005470924,-1.0192816552468365e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2MnPt_gen_4662_relaxed__1_relaxed.cif,-0.6130934,Zr2MnPt_gen_4662_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Y2InAu_gen_6621_relaxed__1_relaxed.cif,-0.00061531365,-0.8723682356412789,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2InAu_gen_6621_relaxed__1_relaxed.cif,-0.7078625,Y2InAu_gen_6621_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Zn2AgPd_gen_2155_relaxed__1_relaxed.cif,6.817654e-05,-1.6806805014900243e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2AgPd_gen_2155_relaxed__1_relaxed.cif,-0.29514885,Zn2AgPd_gen_2155_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_YHoCu3_gen_6585_relaxed__1_relaxed.cif,0.0023358203,-1.846085116056608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoCu3_gen_6585_relaxed__1_relaxed.cif,-0.23397392,YHoCu3_gen_6585_relaxed__1,2.6,1.6248076809271923
CrystalLLM-with-sg,formula_YbErTe2_gen_7179_relaxed__1_relaxed.cif,5.396083e-05,-5.07150863530295e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbErTe2_gen_7179_relaxed__1_relaxed.cif,-1.4103029,YbErTe2_gen_7179_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_YbFeO2F_gen_2804_relaxed__1_relaxed.cif,-0.0010196045,-1.992725949081228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbFeO2F_gen_2804_relaxed__1_relaxed.cif,-2.4853494,YbFeO2F_gen_2804_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_YTlH_gen_7689_relaxed__1_relaxed.cif,-0.0013106316,-20.60297278700308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTlH_gen_7689_relaxed__1_relaxed.cif,-0.4300769,YTlH_gen_7689_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_ZnCuAgAu_gen_10610_relaxed__1_relaxed.cif,0.0005340427,-1.358929490218295,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCuAgAu_gen_10610_relaxed__1_relaxed.cif,0.00040392578,ZnCuAgAu_gen_10610_relaxed__1,5.0,4.0
CrystalLLM-with-sg,formula_ZnFe2Si_gen_1825_relaxed__1_relaxed.cif,-0.0011971444,-0.5236136169297518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnFe2Si_gen_1825_relaxed__1_relaxed.cif,0.013684601,ZnFe2Si_gen_1825_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_V7Pd8_gen_11011_relaxed__1_relaxed.cif,4.5437366e-05,-0.8717842217576337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V7Pd8_gen_11011_relaxed__1_relaxed.cif,-0.20872411,V7Pd8_gen_11011_relaxed__1,9.428571428571429,1.5907898179514348
CrystalLLM-with-sg,formula_Zn2InNi2_gen_11783_relaxed__1_relaxed.cif,0.00010396913,-0.8989055407940186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2InNi2_gen_11783_relaxed__1_relaxed.cif,-0.076219834,Zn2InNi2_gen_11783_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zn2SnIrAu_gen_7517_relaxed__1_relaxed.cif,0.00042155012,-1.1082339183796929e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2SnIrAu_gen_7517_relaxed__1_relaxed.cif,-0.23972055,Zn2SnIrAu_gen_7517_relaxed__1,6.4,1.4966629547095764
CrystalLLM-with-sg,formula_YAlPt2_gen_10084_relaxed__1_relaxed.cif,-0.0010292828,-1.0089282235091998e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAlPt2_gen_10084_relaxed__1_relaxed.cif,-1.1551347,YAlPt2_gen_10084_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Zn3Pd2Pt_gen_11197_relaxed__1_relaxed.cif,0.00036389008,-0.2324202068338666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3Pd2Pt_gen_11197_relaxed__1_relaxed.cif,-0.5292468,Zn3Pd2Pt_gen_11197_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zr3Al3NiGe2_gen_9615_relaxed__1_relaxed.cif,-0.00026647002,-1.4178818599837868e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3Al3NiGe2_gen_9615_relaxed__1_relaxed.cif,-0.7361368,Zr3Al3NiGe2_gen_9615_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Zn3GaNi2_gen_3635_relaxed__1_relaxed.cif,2.0489097e-05,-0.1011187071545557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3GaNi2_gen_3635_relaxed__1_relaxed.cif,0.121646106,Zn3GaNi2_gen_3635_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zn(MoH)2_gen_10218_relaxed__1_relaxed.cif,0.00023961812,-2.028852399484305e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn(MoH)2_gen_10218_relaxed__1_relaxed.cif,-0.064481884,Zn(MoH)2_gen_10218_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZrGaNi_gen_1625_relaxed__1_relaxed.cif,-0.0006728992,-1.455922835543267e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrGaNi_gen_1625_relaxed__1_relaxed.cif,-0.6471593,ZrGaNi_gen_1625_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_TlIn6SnCl12_gen_9064_relaxed__1_relaxed.cif,1.0019121,-0.1741875106075049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlIn6SnCl12_gen_9064_relaxed__1_relaxed.cif,-1.3407495,TlIn6SnCl12_gen_9064_relaxed__1,1.894736842105263,1.0708942078618846
CrystalLLM-with-sg,formula_YHoPb2_gen_1395_relaxed__1_relaxed.cif,-0.00012675673,-2.195160291023532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoPb2_gen_1395_relaxed__1_relaxed.cif,-0.40901238,YHoPb2_gen_1395_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Zr2Al4Ni_gen_1516_relaxed__1_relaxed.cif,0.0010587834,-4.287581006072241,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Al4Ni_gen_1516_relaxed__1_relaxed.cif,-0.46126306,Zr2Al4Ni_gen_1516_relaxed__1,4.714285714285714,2.602981022612657
CrystalLLM-with-sg,formula_Tm5Mo3O11_gen_10137_relaxed__1_relaxed.cif,0.999084,-0.3145821697149734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm5Mo3O11_gen_10137_relaxed__1_relaxed.cif,-3.040296,Tm5Mo3O11_gen_10137_relaxed__1,4.055555555555555,1.2680791345014808
CrystalLLM-with-sg,formula_Y2ErRu_gen_4711_relaxed__1_relaxed.cif,7.407367e-05,-1.1528966355253333e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ErRu_gen_4711_relaxed__1_relaxed.cif,-0.35429668,Y2ErRu_gen_4711_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_TmCuNi4_gen_893_relaxed__1_relaxed.cif,-0.00020115823,-1.477645745306602e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmCuNi4_gen_893_relaxed__1_relaxed.cif,-0.4116662,TmCuNi4_gen_893_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Yb(CuGe)2_gen_9534_relaxed__1_relaxed.cif,-0.0014501326,-9.230921550735797e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb(CuGe)2_gen_9534_relaxed__1_relaxed.cif,-0.18033661,Yb(CuGe)2_gen_9534_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr2V5N2_gen_6169_relaxed__1_relaxed.cif,-0.0014602691,-2.6371801124098573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2V5N2_gen_6169_relaxed__1_relaxed.cif,-0.5833704,Zr2V5N2_gen_6169_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_TmSc2Zn_gen_5372_relaxed__1_relaxed.cif,-0.0013673604,-2.581406936740482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmSc2Zn_gen_5372_relaxed__1_relaxed.cif,-0.0067787766,TmSc2Zn_gen_5372_relaxed__1,5.0,4.301162633521313
CrystalLLM-with-sg,formula_Y2AsPt_gen_1132_relaxed__1_relaxed.cif,-0.0007027462,-5.612167292075772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2AsPt_gen_1132_relaxed__1_relaxed.cif,-1.3501244,Y2AsPt_gen_1132_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_ZrSe2_gen_3753_relaxed__1_relaxed.cif,-0.00088005513,-1.3232761012214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrSe2_gen_3753_relaxed__1_relaxed.cif,-1.092261,ZrSe2_gen_3753_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_YZnGa_gen_5495_relaxed__1_relaxed.cif,-0.0007854812,-6.811079914493016e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YZnGa_gen_5495_relaxed__1_relaxed.cif,-0.58829933,YZnGa_gen_5495_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Zr5Sc2Tl_gen_4862_relaxed__1_relaxed.cif,-0.0005476028,-3.488683969450293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Sc2Tl_gen_4862_relaxed__1_relaxed.cif,0.2595946,Zr5Sc2Tl_gen_4862_relaxed__1,6.0,2.0701966780270626
CrystalLLM-with-sg,formula_Zr2(Al5Ni)3_gen_11469_relaxed__1_relaxed.cif,0.00061709806,-0.0186167292395564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2(Al5Ni)3_gen_11469_relaxed__1_relaxed.cif,-0.59817046,Zr2(Al5Ni)3_gen_11469_relaxed__1,5.0,1.2018504251546631
CrystalLLM-with-sg,formula_Zr2InHg_gen_6250_relaxed__1_relaxed.cif,-0.0013053045,-2.7006540267255894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2InHg_gen_6250_relaxed__1_relaxed.cif,-0.038331777,Zr2InHg_gen_6250_relaxed__1,5.25,0.4330127018922193
CrystalLLM-with-sg,formula_Tm8P(SeS)3_gen_3225_relaxed__1_relaxed.cif,-0.00084161386,-9.894853437445276e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm8P(SeS)3_gen_3225_relaxed__1_relaxed.cif,-2.0904353,Tm8P(SeS)3_gen_3225_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TmSc_gen_3430_relaxed__1_relaxed.cif,-0.0006236918,-0.6661369022404304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmSc_gen_3430_relaxed__1_relaxed.cif,0.03282334,TmSc_gen_3430_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Y2Ga3GeIr4_gen_5606_relaxed__1_relaxed.cif,-0.0002533272,-1.5817104813593177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ga3GeIr4_gen_5606_relaxed__1_relaxed.cif,-0.5961347,Y2Ga3GeIr4_gen_5606_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZrRu3_gen_5363_relaxed__1_relaxed.cif,0.0003416203,-1.6740429983967278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrRu3_gen_5363_relaxed__1_relaxed.cif,-0.12122385,ZrRu3_gen_5363_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y(ScPd)2_gen_11555_relaxed__1_relaxed.cif,0.00036324188,-1.4651650107476155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(ScPd)2_gen_11555_relaxed__1_relaxed.cif,-0.47680953,Y(ScPd)2_gen_11555_relaxed__1,6.4,3.826225293941798
CrystalLLM-with-sg,formula_Tm5(CoSn)3_gen_5910_relaxed__1_relaxed.cif,-0.00054172054,-0.3449623618657144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm5(CoSn)3_gen_5910_relaxed__1_relaxed.cif,-0.42380813,Tm5(CoSn)3_gen_5910_relaxed__1,3.6666666666666665,1.5986105077709063
CrystalLLM-with-sg,formula_YbZn2Sn3_gen_10433_relaxed__1_relaxed.cif,0.00033647567,-1.936651034657424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbZn2Sn3_gen_10433_relaxed__1_relaxed.cif,-0.6193596,YbZn2Sn3_gen_10433_relaxed__1,6.25,1.0897247358851685
CrystalLLM-with-sg,formula_YScGe2_gen_10121_relaxed__1_relaxed.cif,-0.0015676171,-0.6180756970165314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YScGe2_gen_10121_relaxed__1_relaxed.cif,-0.7553376,YScGe2_gen_10121_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_TlIn2Pb_gen_4682_relaxed__1_relaxed.cif,-0.0005502179,-0.0206867504731022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlIn2Pb_gen_4682_relaxed__1_relaxed.cif,-0.020036101,TlIn2Pb_gen_4682_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zr13Zn4Au_gen_4206_relaxed__1_relaxed.cif,-0.00050391257,-0.039513795296409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr13Zn4Au_gen_4206_relaxed__1_relaxed.cif,-0.31196645,Zr13Zn4Au_gen_4206_relaxed__1,8.142857142857142,1.2453996981544782
CrystalLLM-with-sg,formula_V4ZnGaPbO13_gen_1273_relaxed__1_relaxed.cif,0.99916434,-0.1884714545479739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V4ZnGaPbO13_gen_1273_relaxed__1_relaxed.cif,-1.8905503,V4ZnGaPbO13_gen_1273_relaxed__1,1.8,1.32664991614216
CrystalLLM-with-sg,formula_YZn_gen_8091_relaxed__1_relaxed.cif,-0.0015082285,4.1180901485800826e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YZn_gen_8091_relaxed__1_relaxed.cif,-0.36491215,YZn_gen_8091_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zn5Hg_gen_1339_relaxed__1_relaxed.cif,-0.0010059364,-0.0632189718120634,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn5Hg_gen_1339_relaxed__1_relaxed.cif,0.016330361,Zn5Hg_gen_1339_relaxed__1,9.0,2.23606797749979
CrystalLLM-with-sg,formula_Y3Zn5_gen_2872_relaxed__1_relaxed.cif,-0.0021570362,-2.454789130453238,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Zn5_gen_2872_relaxed__1_relaxed.cif,0.27642494,Y3Zn5_gen_2872_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_ZnCuAgCl6_gen_11255_relaxed__1_relaxed.cif,0.9993639,-0.2777267255718382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCuAgCl6_gen_11255_relaxed__1_relaxed.cif,-1.023202,ZnCuAgCl6_gen_11255_relaxed__1,2.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Y2TlIn_gen_9629_relaxed__1_relaxed.cif,0.0009439215,-1.6135043171808732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2TlIn_gen_9629_relaxed__1_relaxed.cif,-0.40083855,Y2TlIn_gen_9629_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Y2Zr_gen_8724_relaxed__1_relaxed.cif,0.00028286874,-0.7272456176706821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Zr_gen_8724_relaxed__1_relaxed.cif,0.092728496,Y2Zr_gen_8724_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zr2MnOs_gen_5288_relaxed__1_relaxed.cif,-0.0010885783,-3.9355591552436135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2MnOs_gen_5288_relaxed__1_relaxed.cif,0.6144581,Zr2MnOs_gen_5288_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YNi2Au_gen_3682_relaxed__1_relaxed.cif,0.00016346946,-0.487339615432893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YNi2Au_gen_3682_relaxed__1_relaxed.cif,-0.44104394,YNi2Au_gen_3682_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y3Cu2_gen_1255_relaxed__1_relaxed.cif,0.0005090758,-1.7892553914396896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Cu2_gen_1255_relaxed__1_relaxed.cif,-0.1789195,Y3Cu2_gen_1255_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_YSiPd2_gen_1956_relaxed__1_relaxed.cif,-6.818771e-05,-1.6251566498563557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YSiPd2_gen_1956_relaxed__1_relaxed.cif,-0.9739082,YSiPd2_gen_1956_relaxed__1,5.75,3.2691742076555053
CrystalLLM-with-sg,formula_Tm2ScAgN_gen_3828_relaxed__1_relaxed.cif,0.0011374168,-0.1350002226600556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2ScAgN_gen_3828_relaxed__1_relaxed.cif,-0.9125279,Tm2ScAgN_gen_3828_relaxed__1,4.8,4.069397989875161
CrystalLLM-with-sg,formula_Zr3HgPt2_gen_8928_relaxed__1_relaxed.cif,-0.00046699494,-1.061731156743046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3HgPt2_gen_8928_relaxed__1_relaxed.cif,-0.6731527,Zr3HgPt2_gen_8928_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Zr5Sc5Be2_gen_4353_relaxed__1_relaxed.cif,0.0007163398,-0.1859025633688096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Sc5Be2_gen_4353_relaxed__1_relaxed.cif,-0.7576108,Zr5Sc5Be2_gen_4353_relaxed__1,3.2857142857142856,1.7083229633001997
CrystalLLM-with-sg,formula_Tm8(ScCd)5_gen_11691_relaxed__1_relaxed.cif,-0.0010258257,-3.765450159043181e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm8(ScCd)5_gen_11691_relaxed__1_relaxed.cif,-0.17075296,Tm8(ScCd)5_gen_11691_relaxed__1,11.222222222222221,0.8534606386520676
CrystalLLM-with-sg,formula_TmSnPb2_gen_8001_relaxed__1_relaxed.cif,-0.00043835118,-7.41388676813749e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmSnPb2_gen_8001_relaxed__1_relaxed.cif,-0.1859824,TmSnPb2_gen_8001_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_YTi_gen_2649_relaxed__1_relaxed.cif,-0.00025702268,-1.941811303696533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTi_gen_2649_relaxed__1_relaxed.cif,0.032427385,YTi_gen_2649_relaxed__1,5.25,2.947456530637899
CrystalLLM-with-sg,formula_Zr2CoSi4Ir3_gen_1437_relaxed__1_relaxed.cif,0.0008498356,-0.0324953803958514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2CoSi4Ir3_gen_1437_relaxed__1_relaxed.cif,-0.89474165,Zr2CoSi4Ir3_gen_1437_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_ZrScIrOs_gen_10982_relaxed__1_relaxed.cif,0.00046858937,-2.9882666314923165,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrScIrOs_gen_10982_relaxed__1_relaxed.cif,-0.5982754,ZrScIrOs_gen_10982_relaxed__1,7.0,2.0
CrystalLLM-with-sg,formula_Y2AlAu5_gen_11762_relaxed__1_relaxed.cif,8.4251165e-05,-0.692580421332122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2AlAu5_gen_11762_relaxed__1_relaxed.cif,-0.7655947,Y2AlAu5_gen_11762_relaxed__1,5.75,2.165063509461097
CrystalLLM-with-sg,formula_YHoGeRu_gen_4754_relaxed__1_relaxed.cif,-0.00043918937,-2.1512063043668936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoGeRu_gen_4754_relaxed__1_relaxed.cif,-0.64809984,YHoGeRu_gen_4754_relaxed__1,3.0,1.5811388300841898
CrystalLLM-with-sg,formula_Tm3BiTe2_gen_3850_relaxed__1_relaxed.cif,-0.00031301752,-6.494713609407596e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3BiTe2_gen_3850_relaxed__1_relaxed.cif,-1.1832222,Tm3BiTe2_gen_3850_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_YErCdAg_gen_9962_relaxed__1_relaxed.cif,-0.0010485426,-2.1172643380879506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YErCdAg_gen_9962_relaxed__1_relaxed.cif,1.1137339,YErCdAg_gen_9962_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr2Sn_gen_8649_relaxed__1_relaxed.cif,0.00088216364,-7.32233762110636e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Sn_gen_8649_relaxed__1_relaxed.cif,-0.5275804,Zr2Sn_gen_8649_relaxed__1,7.666666666666667,2.9814239699997196
CrystalLLM-with-sg,formula_Zn11Cd5_gen_9740_relaxed__1_relaxed.cif,-0.0008905232,-0.1144542079783724,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn11Cd5_gen_9740_relaxed__1_relaxed.cif,-0.015471742,Zn11Cd5_gen_9740_relaxed__1,7.0,2.0976176963403033
CrystalLLM-with-sg,formula_TmRuC_gen_10744_relaxed__1_relaxed.cif,0.0002875775,-1.2116272465056095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmRuC_gen_10744_relaxed__1_relaxed.cif,-0.4063729,TmRuC_gen_10744_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_TmHCl_gen_2571_relaxed__1_relaxed.cif,-0.0002438426,-5.088237880869493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmHCl_gen_2571_relaxed__1_relaxed.cif,-1.4727062,TmHCl_gen_2571_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Zr2FeCo_gen_7715_relaxed__1_relaxed.cif,-0.00044732913,-1.0435306878569665e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2FeCo_gen_7715_relaxed__1_relaxed.cif,-0.26286048,Zr2FeCo_gen_7715_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zr5MoOsRu3_gen_3701_relaxed__1_relaxed.cif,-0.00015383214,-1.605921654730853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5MoOsRu3_gen_3701_relaxed__1_relaxed.cif,-0.5343174,Zr5MoOsRu3_gen_3701_relaxed__1,6.444444444444445,2.6712922844825124
CrystalLLM-with-sg,formula_ZnPt_gen_4060_relaxed__1_relaxed.cif,-0.0006660968,-1.165419907747054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnPt_gen_4060_relaxed__1_relaxed.cif,-0.44604945,ZnPt_gen_4060_relaxed__1,6.75,2.0463381929681126
CrystalLLM-with-sg,formula_Zr2Mo_gen_6206_relaxed__1_relaxed.cif,0.00092547014,-0.2580913949954033,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Mo_gen_6206_relaxed__1_relaxed.cif,0.0155323595,Zr2Mo_gen_6206_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y(BePt)2_gen_3792_relaxed__1_relaxed.cif,-0.0011033192,-0.3017290878620638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(BePt)2_gen_3792_relaxed__1_relaxed.cif,-0.9060614,Y(BePt)2_gen_3792_relaxed__1,6.8,3.7094473981982814
CrystalLLM-with-sg,formula_Zn2Ag_gen_1622_relaxed__1_relaxed.cif,-0.000666026,-0.2240534056284158,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Ag_gen_1622_relaxed__1_relaxed.cif,-0.06254079,Zn2Ag_gen_1622_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_YAlFe_gen_7961_relaxed__1_relaxed.cif,-0.0009084977,-5.235570165011007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAlFe_gen_7961_relaxed__1_relaxed.cif,1.0019171,YAlFe_gen_7961_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_ZrHgCl4_gen_10947_relaxed__1_relaxed.cif,1.0007685,-0.3661526661406403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrHgCl4_gen_10947_relaxed__1_relaxed.cif,-1.8099291,ZrHgCl4_gen_10947_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Zr9CuN6_gen_4161_relaxed__1_relaxed.cif,-0.00022923574,-0.2318624965451346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr9CuN6_gen_4161_relaxed__1_relaxed.cif,-1.3785679,Zr9CuN6_gen_4161_relaxed__1,4.2,1.3266499161421599
CrystalLLM-with-sg,formula_ZnAg7Pd2_gen_9517_relaxed__1_relaxed.cif,0.00051775575,-0.0054335173389608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnAg7Pd2_gen_9517_relaxed__1_relaxed.cif,-0.081697434,ZnAg7Pd2_gen_9517_relaxed__1,9.0,3.605551275463989
CrystalLLM-with-sg,formula_ZrH2Ir_gen_11400_relaxed__1_relaxed.cif,-0.0022824407,-3.4303780680230087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrH2Ir_gen_11400_relaxed__1_relaxed.cif,-0.112588555,ZrH2Ir_gen_11400_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_VAgGeCl7_gen_2602_relaxed__1_relaxed.cif,0.9991174,-0.1997491013113156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VAgGeCl7_gen_2602_relaxed__1_relaxed.cif,-1.2575502,VAgGeCl7_gen_2602_relaxed__1,1.875,0.7806247497997998
CrystalLLM-with-sg,formula_Y5Er2Al3_gen_6798_relaxed__1_relaxed.cif,-0.0002551116,-1.1802264789166379e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Er2Al3_gen_6798_relaxed__1_relaxed.cif,-0.35678777,Y5Er2Al3_gen_6798_relaxed__1,5.714285714285714,2.4907993963089563
CrystalLLM-with-sg,formula_TmZn8_gen_3075_relaxed__1_relaxed.cif,-0.001098305,-1.5906536259594075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmZn8_gen_3075_relaxed__1_relaxed.cif,-0.22413608,TmZn8_gen_3075_relaxed__1,8.5,2.0615528128088303
CrystalLLM-with-sg,formula_V2GaH2_gen_11738_relaxed__1_relaxed.cif,-0.0037279949,-2.4774430712199643e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2GaH2_gen_11738_relaxed__1_relaxed.cif,-0.2634855,V2GaH2_gen_11738_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tm6RuPt2_gen_418_relaxed__1_relaxed.cif,-0.00042513385,-0.0193078603921445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6RuPt2_gen_418_relaxed__1_relaxed.cif,-0.842957,Tm6RuPt2_gen_418_relaxed__1,3.4444444444444446,1.3425606637327303
CrystalLLM-with-sg,formula_YMgSi3Rh4_gen_7324_relaxed__1_relaxed.cif,0.00057766587,-2.3127269608822325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMgSi3Rh4_gen_7324_relaxed__1_relaxed.cif,-0.6542883,YMgSi3Rh4_gen_7324_relaxed__1,4.363636363636363,2.8049542946439114
CrystalLLM-with-sg,formula_YbInF6_gen_4610_relaxed__1_relaxed.cif,0.0021616966,-0.5776872884867186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbInF6_gen_4610_relaxed__1_relaxed.cif,-3.4976785,YbInF6_gen_4610_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_VAgPbO5_gen_9608_relaxed__1_relaxed.cif,0.99905396,-0.4219129061525765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VAgPbO5_gen_9608_relaxed__1_relaxed.cif,-1.3202838,VAgPbO5_gen_9608_relaxed__1,1.625,0.7806247497997998
CrystalLLM-with-sg,formula_Zr2TaOs_gen_5147_relaxed__1_relaxed.cif,0.0006360188,-1.1201461878942052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2TaOs_gen_5147_relaxed__1_relaxed.cif,-0.25808597,Zr2TaOs_gen_5147_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Y6N3O_gen_11440_relaxed__1_relaxed.cif,-0.000278458,-2.0066655316685496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6N3O_gen_11440_relaxed__1_relaxed.cif,-3.2925742,Y6N3O_gen_11440_relaxed__1,5.142857142857143,0.989743318610787
CrystalLLM-with-sg,formula_Y2PdRu_gen_8598_relaxed__1_relaxed.cif,0.0002200231,-9.303169050609416e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2PdRu_gen_8598_relaxed__1_relaxed.cif,-0.7427881,Y2PdRu_gen_8598_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y2PbSe_gen_4341_relaxed__1_relaxed.cif,0.9972043,-8.771368874537755e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2PbSe_gen_4341_relaxed__1_relaxed.cif,-0.4077415,Y2PbSe_gen_4341_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TmGa4Rh_gen_3374_relaxed__1_relaxed.cif,0.000673376,-1.834220593097904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmGa4Rh_gen_3374_relaxed__1_relaxed.cif,-0.533942,TmGa4Rh_gen_3374_relaxed__1,7.0,3.605551275463989
CrystalLLM-with-sg,formula_YEr(RuO4)2_gen_5978_relaxed__1_relaxed.cif,0.0031944327,-0.8427472116925379,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YEr(RuO4)2_gen_5978_relaxed__1_relaxed.cif,-2.4134867,YEr(RuO4)2_gen_5978_relaxed__1,2.0833333333333335,1.25554326444328
CrystalLLM-with-sg,formula_Yb3Se2O_gen_857_relaxed__1_relaxed.cif,-0.002083607,-6.486568093186402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb3Se2O_gen_857_relaxed__1_relaxed.cif,-1.9976323,Yb3Se2O_gen_857_relaxed__1,2.75,1.7853571071357126
CrystalLLM-with-sg,formula_TlSn3SbAu3_gen_10906_relaxed__1_relaxed.cif,0.0017454289,-0.0471315647106667,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSn3SbAu3_gen_10906_relaxed__1_relaxed.cif,-0.14174047,TlSn3SbAu3_gen_10906_relaxed__1,3.8333333333333335,0.6871842709362768
CrystalLLM-with-sg,formula_Zr2BiC_gen_11146_relaxed__1_relaxed.cif,-0.0010412261,-4.087866405811294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2BiC_gen_11146_relaxed__1_relaxed.cif,1.3554138,Zr2BiC_gen_11146_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr2FeSe4_gen_3811_relaxed__1_relaxed.cif,0.0005359575,-1.1360359259339796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2FeSe4_gen_3811_relaxed__1_relaxed.cif,-0.7577523,Zr2FeSe4_gen_3811_relaxed__1,4.5,0.8660254037844386
CrystalLLM-with-sg,formula_TmBr3_gen_4071_relaxed__1_relaxed.cif,0.9513271,-2.927308726078096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmBr3_gen_4071_relaxed__1_relaxed.cif,-0.42978004,TmBr3_gen_4071_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_V5Rh_gen_3999_relaxed__1_relaxed.cif,-0.0010518171,-7.282039376900435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V5Rh_gen_3999_relaxed__1_relaxed.cif,-0.138542,V5Rh_gen_3999_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_TmHfAl4_gen_393_relaxed__1_relaxed.cif,-0.00044140965,-7.300022511286681e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmHfAl4_gen_393_relaxed__1_relaxed.cif,-0.31752592,TmHfAl4_gen_393_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Y5Ho4_gen_7195_relaxed__1_relaxed.cif,-0.00096076727,-0.137973572765062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Ho4_gen_7195_relaxed__1_relaxed.cif,0.017997757,Y5Ho4_gen_7195_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TmGaCu_gen_10287_relaxed__1_relaxed.cif,-0.0008346513,-3.254653242131514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmGaCu_gen_10287_relaxed__1_relaxed.cif,-0.03451465,TmGaCu_gen_10287_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_ZrPd2Rh_gen_6446_relaxed__1_relaxed.cif,0.000233192,-2.88994131844891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrPd2Rh_gen_6446_relaxed__1_relaxed.cif,-0.13990682,ZrPd2Rh_gen_6446_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YAgSe2_gen_2143_relaxed__1_relaxed.cif,1.0004677,-9.733209296172705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAgSe2_gen_2143_relaxed__1_relaxed.cif,-1.2678992,YAgSe2_gen_2143_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Tm5Hg_gen_11515_relaxed__1_relaxed.cif,-0.00054428354,-4.6314422040622505e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm5Hg_gen_11515_relaxed__1_relaxed.cif,-0.3730464,Tm5Hg_gen_11515_relaxed__1,4.857142857142857,0.9897433186107871
CrystalLLM-with-sg,formula_TmGaPd2_gen_2874_relaxed__1_relaxed.cif,-0.000281699,-2.402630866303674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmGaPd2_gen_2874_relaxed__1_relaxed.cif,-0.54759264,TmGaPd2_gen_2874_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr2SiPt2_gen_10204_relaxed__1_relaxed.cif,0.0006891191,-0.6965983882811827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2SiPt2_gen_10204_relaxed__1_relaxed.cif,-1.1511655,Zr2SiPt2_gen_10204_relaxed__1,5.0,2.8284271247461903
CrystalLLM-with-sg,formula_YTaP_gen_4388_relaxed__1_relaxed.cif,-0.000772018,3.685583502348864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTaP_gen_4388_relaxed__1_relaxed.cif,-1.0244542,YTaP_gen_4388_relaxed__1,5.0,0.816496580927726
CrystalLLM-with-sg,formula_Tm3SnSe6_gen_8212_relaxed__1_relaxed.cif,1.0005722,-0.0610426561836144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3SnSe6_gen_8212_relaxed__1_relaxed.cif,-1.6758622,Tm3SnSe6_gen_8212_relaxed__1,4.2,1.3266499161421597
CrystalLLM-with-sg,formula_Y4Al2Ni3_gen_4135_relaxed__1_relaxed.cif,-0.00056922436,-1.6600024892780607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Al2Ni3_gen_4135_relaxed__1_relaxed.cif,-0.53376997,Y4Al2Ni3_gen_4135_relaxed__1,3.75,1.479019945774904
CrystalLLM-with-sg,formula_Y3NiPd2_gen_2360_relaxed__1_relaxed.cif,0.000106945634,-4.109191937831193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3NiPd2_gen_2360_relaxed__1_relaxed.cif,0.5176003,Y3NiPd2_gen_2360_relaxed__1,3.3333333333333335,2.2110831935702664
CrystalLLM-with-sg,formula_TlPd3_gen_3915_relaxed__1_relaxed.cif,-0.0006917827,-0.9637052397843398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlPd3_gen_3915_relaxed__1_relaxed.cif,-0.12075274,TlPd3_gen_3915_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TlPdPb_gen_4506_relaxed__1_relaxed.cif,-0.0003537722,-0.9628756535808946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlPdPb_gen_4506_relaxed__1_relaxed.cif,-0.12075554,TlPdPb_gen_4506_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tm3MgN_gen_2609_relaxed__1_relaxed.cif,-9.037182e-05,-8.897093356179442e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3MgN_gen_2609_relaxed__1_relaxed.cif,-0.8661696,Tm3MgN_gen_2609_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Tm4Sc3Cd_gen_8973_relaxed__1_relaxed.cif,-0.0010298602,-0.206939176189348,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4Sc3Cd_gen_8973_relaxed__1_relaxed.cif,-0.11409156,Tm4Sc3Cd_gen_8973_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zn5Pd_gen_6362_relaxed__1_relaxed.cif,-0.00066975504,-1.0522538701417483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn5Pd_gen_6362_relaxed__1_relaxed.cif,-0.24574605,Zn5Pd_gen_6362_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_TmCrO4F_gen_7037_relaxed__1_relaxed.cif,0.003260836,-10.39655666160938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmCrO4F_gen_7037_relaxed__1_relaxed.cif,-2.3514261,TmCrO4F_gen_7037_relaxed__1,2.5714285714285716,1.293626448305345
CrystalLLM-with-sg,formula_YTm2Hg_gen_890_relaxed__1_relaxed.cif,-0.00095351785,-1.4355686109373114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTm2Hg_gen_890_relaxed__1_relaxed.cif,-0.14525117,YTm2Hg_gen_890_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Zn2Cd5Pb3_gen_5718_relaxed__1_relaxed.cif,-0.0004610978,-0.0389173381378046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Cd5Pb3_gen_5718_relaxed__1_relaxed.cif,0.0035102218,Zn2Cd5Pb3_gen_5718_relaxed__1,4.222222222222222,2.4845199749997664
CrystalLLM-with-sg,formula_Y3Sc3In4_gen_23_relaxed__1_relaxed.cif,4.643202e-05,-0.028420830627989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Sc3In4_gen_23_relaxed__1_relaxed.cif,-0.43135172,Y3Sc3In4_gen_23_relaxed__1,10.6,1.4966629547095764
CrystalLLM-with-sg,formula_Zn4Pd3_gen_8337_relaxed__1_relaxed.cif,0.00038008764,-0.6930593428256749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn4Pd3_gen_8337_relaxed__1_relaxed.cif,-0.47044882,Zn4Pd3_gen_8337_relaxed__1,10.0,3.1622776601683795
CrystalLLM-with-sg,formula_YAgTe2_gen_2198_relaxed__1_relaxed.cif,-0.0005327016,-1.000198519237951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAgTe2_gen_2198_relaxed__1_relaxed.cif,-0.69159544,YAgTe2_gen_2198_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_YbEuHg2_gen_674_relaxed__1_relaxed.cif,-0.0021181405,-1.5275121733222996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbEuHg2_gen_674_relaxed__1_relaxed.cif,-0.23432526,YbEuHg2_gen_674_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YCuSi2Ni_gen_4325_relaxed__1_relaxed.cif,0.0003642924,-0.8478857416198904,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YCuSi2Ni_gen_4325_relaxed__1_relaxed.cif,0.0010375679,YCuSi2Ni_gen_4325_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_VCu4Ni2Pd3_gen_700_relaxed__1_relaxed.cif,-0.0008591637,-1.4246780196426323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VCu4Ni2Pd3_gen_700_relaxed__1_relaxed.cif,-0.14809798,VCu4Ni2Pd3_gen_700_relaxed__1,9.428571428571429,2.381904571504724
CrystalLLM-with-sg,formula_ZnAg3F6_gen_4149_relaxed__1_relaxed.cif,1.001495,-0.3646769398165154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnAg3F6_gen_4149_relaxed__1_relaxed.cif,-1.7884054,ZnAg3F6_gen_4149_relaxed__1,3.111111111111111,1.286204100310025
CrystalLLM-with-sg,formula_Y2(CoSn)3_gen_3648_relaxed__1_relaxed.cif,9.472296e-05,-0.0390307652031421,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2(CoSn)3_gen_3648_relaxed__1_relaxed.cif,-0.48266485,Y2(CoSn)3_gen_3648_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_TlInI2_gen_1321_relaxed__1_relaxed.cif,0.0021422952,-1.1010719982035486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlInI2_gen_1321_relaxed__1_relaxed.cif,-0.61824656,TlInI2_gen_1321_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_ZnNiPd2_gen_2210_relaxed__1_relaxed.cif,0.0005491525,-1.4918163281836423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnNiPd2_gen_2210_relaxed__1_relaxed.cif,-0.3289848,ZnNiPd2_gen_2210_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TlZnIn2I5_gen_6749_relaxed__1_relaxed.cif,0.9991722,-0.2119176417651178,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlZnIn2I5_gen_6749_relaxed__1_relaxed.cif,-0.56200624,TlZnIn2I5_gen_6749_relaxed__1,2.7142857142857144,1.749635530559413
CrystalLLM-with-sg,formula_YS_gen_608_relaxed__1_relaxed.cif,-0.0027724057,2.0503686447760026e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YS_gen_608_relaxed__1_relaxed.cif,-2.2624083,YS_gen_608_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tm3Pt7_gen_4447_relaxed__1_relaxed.cif,-0.0007734075,-1.2085964489672385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Pt7_gen_4447_relaxed__1_relaxed.cif,-1.2758678,Tm3Pt7_gen_4447_relaxed__1,6.333333333333333,1.2472191289246473
CrystalLLM-with-sg,formula_YbEuO2_gen_8950_relaxed__1_relaxed.cif,-0.00084505975,-1.6048021484742194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbEuO2_gen_8950_relaxed__1_relaxed.cif,-3.0780838,YbEuO2_gen_8950_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Yb2Au_gen_7224_relaxed__1_relaxed.cif,-0.00084201247,-8.669675189561486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb2Au_gen_7224_relaxed__1_relaxed.cif,-0.7646928,Yb2Au_gen_7224_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_Y2ErTl_gen_3814_relaxed__1_relaxed.cif,-0.0011590607,-7.525002210483106e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ErTl_gen_3814_relaxed__1_relaxed.cif,-0.24476478,Y2ErTl_gen_3814_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Yb3Mg_gen_6508_relaxed__1_relaxed.cif,-0.0004482679,6.41107015087796e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb3Mg_gen_6508_relaxed__1_relaxed.cif,-0.0029949248,Yb3Mg_gen_6508_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZrCr2InO6_gen_11767_relaxed__1_relaxed.cif,0.9979552,-0.4269702023805303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrCr2InO6_gen_11767_relaxed__1_relaxed.cif,-2.5682251,ZrCr2InO6_gen_11767_relaxed__1,4.2,1.16619037896906
CrystalLLM-with-sg,formula_YbPt2Au_gen_1879_relaxed__1_relaxed.cif,-0.0010123774,-5.1757331834577984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbPt2Au_gen_1879_relaxed__1_relaxed.cif,-1.0027602,YbPt2Au_gen_1879_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tm6As2PS3_gen_8144_relaxed__1_relaxed.cif,0.9943695,-1.508130638211676e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6As2PS3_gen_8144_relaxed__1_relaxed.cif,-1.9871843,Tm6As2PS3_gen_8144_relaxed__1,4.666666666666667,0.7453559924999298
CrystalLLM-with-sg,formula_YbSbPd_gen_5045_relaxed__1_relaxed.cif,-0.00018203631,-1.3526474720132848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbSbPd_gen_5045_relaxed__1_relaxed.cif,-1.0348502,YbSbPd_gen_5045_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Tm3Se_gen_892_relaxed__1_relaxed.cif,-0.00033202395,-1.0524015912543781e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Se_gen_892_relaxed__1_relaxed.cif,-0.98080325,Tm3Se_gen_892_relaxed__1,6.0,3.6742346141747673
CrystalLLM-with-sg,formula_Tm8PdO6_gen_11653_relaxed__1_relaxed.cif,0.003760986,-1.3200125321597342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm8PdO6_gen_11653_relaxed__1_relaxed.cif,-3.7007904,Tm8PdO6_gen_11653_relaxed__1,4.166666666666667,1.536590742882148
CrystalLLM-with-sg,formula_Zr2GaSb_gen_10346_relaxed__1_relaxed.cif,-0.0008740686,-2.2196187552043134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2GaSb_gen_10346_relaxed__1_relaxed.cif,-0.5997323,Zr2GaSb_gen_10346_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_ZrFePd2_gen_7880_relaxed__1_relaxed.cif,-8.888543e-06,-1.8990641951601352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrFePd2_gen_7880_relaxed__1_relaxed.cif,-0.44241685,ZrFePd2_gen_7880_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_VZn8_gen_8561_relaxed__1_relaxed.cif,-0.00070113316,-6.687878531518027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VZn8_gen_8561_relaxed__1_relaxed.cif,0.6358726,VZn8_gen_8561_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Zr9AlGa2_gen_5546_relaxed__1_relaxed.cif,0.00021085516,-2.2859567988723857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr9AlGa2_gen_5546_relaxed__1_relaxed.cif,-0.28550747,Zr9AlGa2_gen_5546_relaxed__1,4.571428571428571,1.5907898179514348
CrystalLLM-with-sg,formula_Tm2MgAu_gen_2569_relaxed__1_relaxed.cif,0.00038617477,-2.5095909292470933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2MgAu_gen_2569_relaxed__1_relaxed.cif,-0.48871434,Tm2MgAu_gen_2569_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_Y2Al2Cu_gen_9672_relaxed__1_relaxed.cif,0.0006875098,-1.417589823760325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Al2Cu_gen_9672_relaxed__1_relaxed.cif,-0.4346871,Y2Al2Cu_gen_9672_relaxed__1,4.6,2.5768197453450252
CrystalLLM-with-sg,formula_ZnCu2Pt_gen_147_relaxed__1_relaxed.cif,-0.0010764934,-7.320930834645308e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu2Pt_gen_147_relaxed__1_relaxed.cif,-0.28134754,ZnCu2Pt_gen_147_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZrPIr_gen_6958_relaxed__1_relaxed.cif,0.00066893175,-5.7506558812900754e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrPIr_gen_6958_relaxed__1_relaxed.cif,-1.125685,ZrPIr_gen_6958_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Zn5Au_gen_3786_relaxed__1_relaxed.cif,-0.0008723214,-0.1973874584666031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn5Au_gen_3786_relaxed__1_relaxed.cif,-0.10091457,Zn5Au_gen_3786_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_W3O8F3_gen_5825_relaxed__1_relaxed.cif,1.001792,-1.0084753573462726,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_W3O8F3_gen_5825_relaxed__1_relaxed.cif,-2.1520014,W3O8F3_gen_5825_relaxed__1,1.5625,0.998044963916957
CrystalLLM-with-sg,formula_TlSn(SO4)2_gen_8257_relaxed__1_relaxed.cif,0.99959934,-0.7544288252839662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSn(SO4)2_gen_8257_relaxed__1_relaxed.cif,-0.99126065,TlSn(SO4)2_gen_8257_relaxed__1,1.6,1.2806248474865698
CrystalLLM-with-sg,formula_Y2ErScTl2_gen_1873_relaxed__1_relaxed.cif,-0.001125358,-1.7820928338575008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ErScTl2_gen_1873_relaxed__1_relaxed.cif,-0.7349715,Y2ErScTl2_gen_1873_relaxed__1,5.8,2.7129319932501073
CrystalLLM-with-sg,formula_V(InCl2)3_gen_1091_relaxed__1_relaxed.cif,0.0013656877,-1.2465385935459842e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V(InCl2)3_gen_1091_relaxed__1_relaxed.cif,-1.109934,V(InCl2)3_gen_1091_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_YbSbPt_gen_5875_relaxed__1_relaxed.cif,-0.00056517124,-5.647058109394958e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbSbPt_gen_5875_relaxed__1_relaxed.cif,-1.0943075,YbSbPt_gen_5875_relaxed__1,6.666666666666667,2.0548046676563256
CrystalLLM-with-sg,formula_Tm3InTe_gen_1994_relaxed__1_relaxed.cif,-0.00026884675,-1.934919048756136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3InTe_gen_1994_relaxed__1_relaxed.cif,-0.5901043,Tm3InTe_gen_1994_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_Y2TeAs_gen_4209_relaxed__1_relaxed.cif,-0.0011687689,-1.474376276673993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2TeAs_gen_4209_relaxed__1_relaxed.cif,-0.47051242,Y2TeAs_gen_4209_relaxed__1,1.6,1.2000000000000002
CrystalLLM-with-sg,formula_TmZrCoNi_gen_10850_relaxed__1_relaxed.cif,-0.0010213517,-2.4421056637871383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmZrCoNi_gen_10850_relaxed__1_relaxed.cif,-0.27269298,TmZrCoNi_gen_10850_relaxed__1,5.0,2.8284271247461903
CrystalLLM-with-sg,formula_TmSbP2_gen_11910_relaxed__1_relaxed.cif,-0.00041702017,-0.1550606684747321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmSbP2_gen_11910_relaxed__1_relaxed.cif,-0.86180687,TmSbP2_gen_11910_relaxed__1,2.7142857142857144,1.577908716741037
CrystalLLM-with-sg,formula_YTmIr2_gen_8816_relaxed__1_relaxed.cif,-5.6043267e-05,-0.9548718882528628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTmIr2_gen_8816_relaxed__1_relaxed.cif,-0.8626572,YTmIr2_gen_8816_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zn2Cd2In_gen_6857_relaxed__1_relaxed.cif,-0.0012610033,-0.6736987467177072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Cd2In_gen_6857_relaxed__1_relaxed.cif,0.0114604235,Zn2Cd2In_gen_6857_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-with-sg,formula_Y2Tm3(MnGe2)2_gen_6705_relaxed__1_relaxed.cif,-0.0013347119,-2.7793697625758846,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Tm3(MnGe2)2_gen_6705_relaxed__1_relaxed.cif,-0.3984065,Y2Tm3(MnGe2)2_gen_6705_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_ZnCuPt_gen_5600_relaxed__1_relaxed.cif,-1.9431114e-05,-0.7110624565236918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCuPt_gen_5600_relaxed__1_relaxed.cif,-0.3185469,ZnCuPt_gen_5600_relaxed__1,8.666666666666666,3.7712361663282534
CrystalLLM-with-sg,formula_ZnCu2Ni_gen_8675_relaxed__1_relaxed.cif,-0.000969626,-0.0365282382607727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu2Ni_gen_8675_relaxed__1_relaxed.cif,-0.10594456,ZnCu2Ni_gen_8675_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TmMnReSi2_gen_849_relaxed__1_relaxed.cif,-0.00071992725,-1.0164040194845196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmMnReSi2_gen_849_relaxed__1_relaxed.cif,-0.41748804,TmMnReSi2_gen_849_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Y5TmIn4_gen_9812_relaxed__1_relaxed.cif,-0.0001600869,-1.0188877003198585e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5TmIn4_gen_9812_relaxed__1_relaxed.cif,-0.34399515,Y5TmIn4_gen_9812_relaxed__1,10.666666666666666,1.8856180831641267
CrystalLLM-with-sg,formula_Y2CuPt2_gen_772_relaxed__1_relaxed.cif,-8.330494e-05,-0.6143149454255429,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2CuPt2_gen_772_relaxed__1_relaxed.cif,-0.9905646,Y2CuPt2_gen_772_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_YAg5Te12_gen_8877_relaxed__1_relaxed.cif,0.0041971207,-0.429548839330896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAg5Te12_gen_8877_relaxed__1_relaxed.cif,-0.49831548,YAg5Te12_gen_8877_relaxed__1,4.066666666666666,0.8537498983243799
CrystalLLM-with-sg,formula_Zr2MnH2F9_gen_4302_relaxed__1_relaxed.cif,1.0003096,-0.1371677618256576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2MnH2F9_gen_4302_relaxed__1_relaxed.cif,-3.2727873,Zr2MnH2F9_gen_4302_relaxed__1,2.7142857142857144,1.9794866372215736
CrystalLLM-with-sg,formula_Y3Sc4O3_gen_10047_relaxed__1_relaxed.cif,0.9983158,-5.250161398925738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Sc4O3_gen_10047_relaxed__1_relaxed.cif,-3.0863936,Y3Sc4O3_gen_10047_relaxed__1,2.75,0.9682458365518543
CrystalLLM-with-sg,formula_TmAs4S11_gen_11822_relaxed__1_relaxed.cif,0.998834,-0.1158132763556594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmAs4S11_gen_11822_relaxed__1_relaxed.cif,-0.749261,TmAs4S11_gen_11822_relaxed__1,2.0714285714285716,1.099628879881475
CrystalLLM-with-sg,formula_Y4Te3P_gen_10871_relaxed__1_relaxed.cif,-0.0017919652,-0.2162495392979072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Te3P_gen_10871_relaxed__1_relaxed.cif,-1.4890625,Y4Te3P_gen_10871_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_Tm2HfMg_gen_10408_relaxed__1_relaxed.cif,-0.0004473701,4.769350451962669e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2HfMg_gen_10408_relaxed__1_relaxed.cif,0.026431799,Tm2HfMg_gen_10408_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZnCu5Ge2_gen_6547_relaxed__1_relaxed.cif,-0.0015057772,-3.449409516483173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu5Ge2_gen_6547_relaxed__1_relaxed.cif,0.6071937,ZnCu5Ge2_gen_6547_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Tm2O3_gen_8390_relaxed__1_relaxed.cif,0.00062686205,-1.6908910015281137e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2O3_gen_8390_relaxed__1_relaxed.cif,-2.6501648,Tm2O3_gen_8390_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Y5Hg_gen_8374_relaxed__1_relaxed.cif,-0.001051873,-2.6294938076992085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Hg_gen_8374_relaxed__1_relaxed.cif,0.26296934,Y5Hg_gen_8374_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_YZr3_gen_9491_relaxed__1_relaxed.cif,0.00021537393,-2.7094427155540703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YZr3_gen_9491_relaxed__1_relaxed.cif,0.6333966,YZr3_gen_9491_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_V3Cr4B12H_gen_3675_relaxed__1_relaxed.cif,-0.0012943409,-0.0689716351233591,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V3Cr4B12H_gen_3675_relaxed__1_relaxed.cif,-0.36080992,V3Cr4B12H_gen_3675_relaxed__1,2.5789473684210527,1.183918092547578
CrystalLLM-with-sg,formula_Tm2Fe2Sn2C_gen_2829_relaxed__1_relaxed.cif,0.00055076927,-1.0344541759631325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Fe2Sn2C_gen_2829_relaxed__1_relaxed.cif,-0.27689436,Tm2Fe2Sn2C_gen_2829_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_TmCd3Hg_gen_8952_relaxed__1_relaxed.cif,-0.002000235,-0.8209331466087985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmCd3Hg_gen_8952_relaxed__1_relaxed.cif,-0.26840478,TmCd3Hg_gen_8952_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tm2Cd5Ag4_gen_6006_relaxed__1_relaxed.cif,-0.0018567182,-0.0293583210908018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Cd5Ag4_gen_6006_relaxed__1_relaxed.cif,-0.22249846,Tm2Cd5Ag4_gen_6006_relaxed__1,7.6,1.0198039027185568
CrystalLLM-with-sg,formula_YBePdPt2_gen_3640_relaxed__1_relaxed.cif,-0.00096010044,-1.1988226698365505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YBePdPt2_gen_3640_relaxed__1_relaxed.cif,-0.9196131,YBePdPt2_gen_3640_relaxed__1,4.6,3.1368774282716245
CrystalLLM-with-sg,formula_Zn2Au5O7_gen_7153_relaxed__1_relaxed.cif,0.999616,-0.159835820821605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Au5O7_gen_7153_relaxed__1_relaxed.cif,-0.7561114,Zn2Au5O7_gen_7153_relaxed__1,2.857142857142857,0.7423074889580902
CrystalLLM-with-sg,formula_V5Zn2HO12_gen_7650_relaxed__1_relaxed.cif,0.9979744,-0.1310719226421806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V5Zn2HO12_gen_7650_relaxed__1_relaxed.cif,-1.9702746,V5Zn2HO12_gen_7650_relaxed__1,2.4,1.392838827718412
CrystalLLM-with-sg,formula_YInHgBi_gen_2367_relaxed__1_relaxed.cif,-0.00034659728,-1.5459299395665582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YInHgBi_gen_2367_relaxed__1_relaxed.cif,0.57675374,YInHgBi_gen_2367_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_YbScO3_gen_8489_relaxed__1_relaxed.cif,-0.00015579537,-0.6274520640574524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbScO3_gen_8489_relaxed__1_relaxed.cif,-2.5395875,YbScO3_gen_8489_relaxed__1,4.8,1.4696938456699067
CrystalLLM-with-sg,formula_ZnAu_gen_6650_relaxed__1_relaxed.cif,-0.00033778697,-1.0043219336419642,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnAu_gen_6650_relaxed__1_relaxed.cif,-0.08309479,ZnAu_gen_6650_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_Y2ScGa2CuB_gen_2915_relaxed__1_relaxed.cif,0.9903983,-1.7656975434627027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ScGa2CuB_gen_2915_relaxed__1_relaxed.cif,-2.0745153,Y2ScGa2CuB_gen_2915_relaxed__1,2.7,1.5524174696260025
CrystalLLM-with-sg,formula_TmH2Rh_gen_10812_relaxed__1_relaxed.cif,8.800998e-05,-34.77235317030544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmH2Rh_gen_10812_relaxed__1_relaxed.cif,-0.47981444,TmH2Rh_gen_10812_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tm2Tl3Rh_gen_9207_relaxed__1_relaxed.cif,-0.00018368661,-0.8146937419808524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Tl3Rh_gen_9207_relaxed__1_relaxed.cif,-0.43712524,Tm2Tl3Rh_gen_9207_relaxed__1,4.666666666666667,2.2110831935702664
CrystalLLM-with-sg,formula_Y5CoBr4_gen_6445_relaxed__1_relaxed.cif,0.0024396405,-2.114872556780034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5CoBr4_gen_6445_relaxed__1_relaxed.cif,-1.3209697,Y5CoBr4_gen_6445_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_YErCo2_gen_6413_relaxed__1_relaxed.cif,-0.001709599,-4.217625974341344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YErCo2_gen_6413_relaxed__1_relaxed.cif,-0.24376075,YErCo2_gen_6413_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_ZnCu_gen_10484_relaxed__1_relaxed.cif,-0.0012006946,-1.1644033664253148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu_gen_10484_relaxed__1_relaxed.cif,-0.08023116,ZnCu_gen_10484_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y2AgSn_gen_5537_relaxed__1_relaxed.cif,0.00018412992,-0.7008432591347298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2AgSn_gen_5537_relaxed__1_relaxed.cif,-0.5979474,Y2AgSn_gen_5537_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tm2(AgSn)5_gen_1391_relaxed__1_relaxed.cif,4.1797757e-06,-0.5579356216911057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2(AgSn)5_gen_1391_relaxed__1_relaxed.cif,-0.18788159,Tm2(AgSn)5_gen_1391_relaxed__1,10.25,1.920286436967152
CrystalLLM-with-sg,formula_YbMgTl2_gen_10221_relaxed__1_relaxed.cif,-0.0013760254,7.95843210703013e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbMgTl2_gen_10221_relaxed__1_relaxed.cif,-0.38467562,YbMgTl2_gen_10221_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_VCuPdRh_gen_1331_relaxed__1_relaxed.cif,-0.0007559471,-3.5862714622919585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VCuPdRh_gen_1331_relaxed__1_relaxed.cif,1.3703061,VCuPdRh_gen_1331_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_VInNi2_gen_6545_relaxed__1_relaxed.cif,-0.00089232624,-3.9640451722049614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VInNi2_gen_6545_relaxed__1_relaxed.cif,0.3549405,VInNi2_gen_6545_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_TmNi5Ge4_gen_673_relaxed__1_relaxed.cif,-0.0005453229,-0.7017086862836212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmNi5Ge4_gen_673_relaxed__1_relaxed.cif,-0.46764347,TmNi5Ge4_gen_673_relaxed__1,5.666666666666667,1.885618083164127
CrystalLLM-with-sg,formula_Y2HoInC_gen_4528_relaxed__1_relaxed.cif,-0.00020414591,-2.694152048149451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2HoInC_gen_4528_relaxed__1_relaxed.cif,-0.35878998,Y2HoInC_gen_4528_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_Tm3Ga2Ag7_gen_10198_relaxed__1_relaxed.cif,-0.0010320023,-0.25750772421752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Ga2Ag7_gen_10198_relaxed__1_relaxed.cif,-0.40881142,Tm3Ga2Ag7_gen_10198_relaxed__1,5.571428571428571,1.9897697538834456
CrystalLLM-with-sg,formula_Y6Ho2Tm3Mg_gen_1534_relaxed__1_relaxed.cif,-0.0013947636,-9.686213900089908e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6Ho2Tm3Mg_gen_1534_relaxed__1_relaxed.cif,-0.004523456,Y6Ho2Tm3Mg_gen_1534_relaxed__1,8.0,3.1622776601683795
CrystalLLM-with-sg,formula_Tm3ZrTl3Te8_gen_5736_relaxed__1_relaxed.cif,-0.001164496,-1.1697172272980825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3ZrTl3Te8_gen_5736_relaxed__1_relaxed.cif,-0.8122827,Tm3ZrTl3Te8_gen_5736_relaxed__1,5.333333333333333,3.144660377352201
CrystalLLM-with-sg,formula_Zn2AgPt2_gen_11755_relaxed__1_relaxed.cif,0.0003295876,-5.525320045025817e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2AgPt2_gen_11755_relaxed__1_relaxed.cif,-0.39092988,Zn2AgPt2_gen_11755_relaxed__1,7.6,3.2
CrystalLLM-with-sg,formula_YHoLuSe3_gen_10877_relaxed__1_relaxed.cif,0.4856203,-1.2368273524036296e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoLuSe3_gen_10877_relaxed__1_relaxed.cif,-1.898817,YHoLuSe3_gen_10877_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YEr2In_gen_10142_relaxed__1_relaxed.cif,-0.00034896284,3.082559380192976e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YEr2In_gen_10142_relaxed__1_relaxed.cif,-0.26204765,YEr2In_gen_10142_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_YCd2_gen_6734_relaxed__1_relaxed.cif,-0.0019505844,-0.762091980528194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YCd2_gen_6734_relaxed__1_relaxed.cif,-0.33766335,YCd2_gen_6734_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Zr5Ti6(Al2Ni)3_gen_1699_relaxed__1_relaxed.cif,-0.00018682331,-0.0261910537486676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Ti6(Al2Ni)3_gen_1699_relaxed__1_relaxed.cif,-0.5068364,Zr5Ti6(Al2Ni)3_gen_1699_relaxed__1,4.722222222222222,2.255993389360772
CrystalLLM-with-sg,formula_Y2Tl2Pd7_gen_412_relaxed__1_relaxed.cif,-0.0012983717,-0.0259167957143827,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Tl2Pd7_gen_412_relaxed__1_relaxed.cif,-0.6409968,Y2Tl2Pd7_gen_412_relaxed__1,8.4,1.8547236990991407
CrystalLLM-with-sg,formula_YHoTm2_gen_1162_relaxed__1_relaxed.cif,-0.0006958246,-1.1470618378306658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoTm2_gen_1162_relaxed__1_relaxed.cif,0.03976883,YHoTm2_gen_1162_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_TmZrCo4_gen_2855_relaxed__1_relaxed.cif,-0.002040837,-4.223365943386397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmZrCo4_gen_2855_relaxed__1_relaxed.cif,0.91336465,TmZrCo4_gen_2855_relaxed__1,5.142857142857143,2.7994168488950604
CrystalLLM-with-sg,formula_Y4Ti(TlSe4)2_gen_6807_relaxed__1_relaxed.cif,-0.00014676899,-1.275703385215205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Ti(TlSe4)2_gen_6807_relaxed__1_relaxed.cif,-1.3712707,Y4Ti(TlSe4)2_gen_6807_relaxed__1,5.0,1.3228756555322954
CrystalLLM-with-sg,formula_Y2Ga2Sn3_gen_4611_relaxed__1_relaxed.cif,-5.1036477e-06,-2.229241729234749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ga2Sn3_gen_4611_relaxed__1_relaxed.cif,-0.40074563,Y2Ga2Sn3_gen_4611_relaxed__1,5.6,2.9393876913398134
CrystalLLM-with-sg,formula_Tm4TlAgRh2_gen_581_relaxed__1_relaxed.cif,-0.00064041466,-1.0595344476838706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4TlAgRh2_gen_581_relaxed__1_relaxed.cif,-0.38971925,Tm4TlAgRh2_gen_581_relaxed__1,4.0,2.7688746209726918
CrystalLLM-with-sg,formula_YZr5_gen_7518_relaxed__1_relaxed.cif,0.0003077127,-0.0504224049918738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YZr5_gen_7518_relaxed__1_relaxed.cif,0.08547737,YZr5_gen_7518_relaxed__1,8.5,3.570714214271425
CrystalLLM-with-sg,formula_Zr4SiC2_gen_9500_relaxed__1_relaxed.cif,0.00018612295,-11.412307507120378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4SiC2_gen_9500_relaxed__1_relaxed.cif,-0.21069314,Zr4SiC2_gen_9500_relaxed__1,2.25,0.82915619758885
CrystalLLM-with-sg,formula_ZrSc2NbN4_gen_278_relaxed__1_relaxed.cif,-0.0015041232,-0.9674775043741431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrSc2NbN4_gen_278_relaxed__1_relaxed.cif,-1.4779137,ZrSc2NbN4_gen_278_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_Y2As5Pd_gen_11586_relaxed__1_relaxed.cif,-0.0001283139,-0.6519021623909873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2As5Pd_gen_11586_relaxed__1_relaxed.cif,-0.81034386,Y2As5Pd_gen_11586_relaxed__1,4.0,2.29128784747792
CrystalLLM-with-sg,formula_Y6FeSi2_gen_11546_relaxed__1_relaxed.cif,5.6564808e-05,-4.797219598396658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6FeSi2_gen_11546_relaxed__1_relaxed.cif,-0.33647764,Y6FeSi2_gen_11546_relaxed__1,4.666666666666667,3.858612300930075
CrystalLLM-with-sg,formula_Y4AgHg3_gen_11150_relaxed__1_relaxed.cif,-0.0012155101,-1.5343010448598355,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4AgHg3_gen_11150_relaxed__1_relaxed.cif,-0.302625,Y4AgHg3_gen_11150_relaxed__1,4.555555555555555,2.0608041101101566
CrystalLLM-with-sg,formula_TlW4S7_gen_4106_relaxed__1_relaxed.cif,0.00060186535,-3.1886703333229307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlW4S7_gen_4106_relaxed__1_relaxed.cif,-0.8413799,TlW4S7_gen_4106_relaxed__1,2.7,2.1
CrystalLLM-with-sg,formula_Y2(ErTl)3_gen_11936_relaxed__1_relaxed.cif,0.00034979358,-1.4480514860125189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2(ErTl)3_gen_11936_relaxed__1_relaxed.cif,-0.3165628,Y2(ErTl)3_gen_11936_relaxed__1,3.5714285714285716,1.6781914463529615
CrystalLLM-with-sg,formula_YbHoAgSn_gen_7702_relaxed__1_relaxed.cif,-0.00015474111,-2.538460577982298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbHoAgSn_gen_7702_relaxed__1_relaxed.cif,-0.73448443,YbHoAgSn_gen_7702_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZrAlGaTe4_gen_3018_relaxed__1_relaxed.cif,1.0000482,-1.3209421582388428,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrAlGaTe4_gen_3018_relaxed__1_relaxed.cif,-0.48868877,ZrAlGaTe4_gen_3018_relaxed__1,3.1666666666666665,1.404358295529393
CrystalLLM-with-sg,formula_Zr6AlHgH4_gen_3298_relaxed__1_relaxed.cif,0.0003601648,-23.53114311395692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr6AlHgH4_gen_3298_relaxed__1_relaxed.cif,-0.304963,Zr6AlHgH4_gen_3298_relaxed__1,6.428571428571429,4.624689730353899
CrystalLLM-with-sg,formula_YMgZnIr_gen_9164_relaxed__1_relaxed.cif,-0.0007529296,-2.12111159983155,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMgZnIr_gen_9164_relaxed__1_relaxed.cif,-0.46623796,YMgZnIr_gen_9164_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zn4CuRh_gen_11101_relaxed__1_relaxed.cif,-0.0022545978,-3.201432322365829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn4CuRh_gen_11101_relaxed__1_relaxed.cif,-0.32346213,Zn4CuRh_gen_11101_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y2InAu2_gen_11525_relaxed__1_relaxed.cif,9.3989074e-05,-9.079360962581093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2InAu2_gen_11525_relaxed__1_relaxed.cif,-0.83001757,Y2InAu2_gen_11525_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_V2ReMo_gen_1366_relaxed__1_relaxed.cif,-0.0009239018,-6.54833970723618,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2ReMo_gen_1366_relaxed__1_relaxed.cif,0.27910393,V2ReMo_gen_1366_relaxed__1,4.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Yb2TlZn_gen_7615_relaxed__1_relaxed.cif,-0.001679603,-1.8630615640868768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb2TlZn_gen_7615_relaxed__1_relaxed.cif,-0.3573513,Yb2TlZn_gen_7615_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr4Co2N_gen_976_relaxed__1_relaxed.cif,-0.00083707273,-2.043981166128524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4Co2N_gen_976_relaxed__1_relaxed.cif,-0.73294425,Zr4Co2N_gen_976_relaxed__1,2.7142857142857144,1.905952009160905
CrystalLLM-with-sg,formula_Y2Mg2Cu3_gen_2677_relaxed__1_relaxed.cif,-0.000732217,-7.580211668811322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Mg2Cu3_gen_2677_relaxed__1_relaxed.cif,-0.22419053,Y2Mg2Cu3_gen_2677_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_YCd6Ag11_gen_4812_relaxed__1_relaxed.cif,-0.0011709556,-5.72162254021466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YCd6Ag11_gen_4812_relaxed__1_relaxed.cif,-0.061691567,YCd6Ag11_gen_4812_relaxed__1,8.88888888888889,1.696037502497083
CrystalLLM-with-sg,formula_YCdBi2_gen_11573_relaxed__1_relaxed.cif,-0.002513945,-0.4905126845753619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YCdBi2_gen_11573_relaxed__1_relaxed.cif,-0.40370524,YCdBi2_gen_11573_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zn2AgGe2_gen_5502_relaxed__1_relaxed.cif,-0.00053940713,-0.0949642909772657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2AgGe2_gen_5502_relaxed__1_relaxed.cif,0.1812211,Zn2AgGe2_gen_5502_relaxed__1,8.4,0.4898979485566356
CrystalLLM-with-sg,formula_Y2Ho3Te2_gen_1951_relaxed__1_relaxed.cif,-0.0007960163,-0.0836149062386793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ho3Te2_gen_1951_relaxed__1_relaxed.cif,-0.6563469,Y2Ho3Te2_gen_1951_relaxed__1,5.75,2.8613807855648994
CrystalLLM-with-sg,formula_Zr2Al3Pt5_gen_3978_relaxed__1_relaxed.cif,0.00072402507,-4.232644377646118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Al3Pt5_gen_3978_relaxed__1_relaxed.cif,-0.88793766,Zr2Al3Pt5_gen_3978_relaxed__1,2.857142857142857,1.124858267715973
CrystalLLM-with-sg,formula_YbInPd_gen_6173_relaxed__1_relaxed.cif,-0.00041616708,-1.3434544374133242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbInPd_gen_6173_relaxed__1_relaxed.cif,-0.6765902,YbInPd_gen_6173_relaxed__1,8.666666666666666,0.9428090415820634
CrystalLLM-with-sg,formula_Y2SiIr_gen_6956_relaxed__1_relaxed.cif,0.00034186617,-0.1778416280335203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2SiIr_gen_6956_relaxed__1_relaxed.cif,-1.089053,Y2SiIr_gen_6956_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Zr3Zn2Cd3_gen_11168_relaxed__1_relaxed.cif,-0.00051449984,-0.7936400554201927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3Zn2Cd3_gen_11168_relaxed__1_relaxed.cif,-0.23521768,Zr3Zn2Cd3_gen_11168_relaxed__1,7.5,2.7386127875258306
CrystalLLM-with-sg,formula_Zr4Al_gen_9904_relaxed__1_relaxed.cif,0.0008538179,-4.6034021340256375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4Al_gen_9904_relaxed__1_relaxed.cif,-0.19331583,Zr4Al_gen_9904_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZnAg2SnTe4_gen_6786_relaxed__1_relaxed.cif,0.98877156,-0.2259639224126814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnAg2SnTe4_gen_6786_relaxed__1_relaxed.cif,-0.30025578,ZnAg2SnTe4_gen_6786_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_TlSeO4_gen_9249_relaxed__1_relaxed.cif,1.0007511,-2.586127685619059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSeO4_gen_9249_relaxed__1_relaxed.cif,-1.0142721,TlSeO4_gen_9249_relaxed__1,1.8333333333333333,1.4624940645653537
CrystalLLM-with-sg,formula_VFeCoSi_gen_5246_relaxed__1_relaxed.cif,0.00025942922,-3.832453438236127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VFeCoSi_gen_5246_relaxed__1_relaxed.cif,0.94067585,VFeCoSi_gen_5246_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tm2MgZn2_gen_4621_relaxed__1_relaxed.cif,0.000111833215,-7.78489399344685e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2MgZn2_gen_4621_relaxed__1_relaxed.cif,-0.30254227,Tm2MgZn2_gen_4621_relaxed__1,6.0,1.0954451150103321
CrystalLLM-with-sg,formula_YbAl4Rh_gen_5053_relaxed__1_relaxed.cif,0.0001738146,-0.7164058137602818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbAl4Rh_gen_5053_relaxed__1_relaxed.cif,-0.72511816,YbAl4Rh_gen_5053_relaxed__1,3.75,1.299038105676658
CrystalLLM-with-sg,formula_Tm5Zr_gen_11470_relaxed__1_relaxed.cif,-0.00020224601,-1.0000966643914695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm5Zr_gen_11470_relaxed__1_relaxed.cif,0.05991143,Tm5Zr_gen_11470_relaxed__1,7.0,4.0
CrystalLLM-with-sg,formula_ZrInNi2_gen_660_relaxed__1_relaxed.cif,0.00027796626,-1.8041212879601445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrInNi2_gen_660_relaxed__1_relaxed.cif,0.90842676,ZrInNi2_gen_660_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_V2IrOs_gen_11552_relaxed__1_relaxed.cif,-0.001425989,-2.7994977792149216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2IrOs_gen_11552_relaxed__1_relaxed.cif,-0.4453121,V2IrOs_gen_11552_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZnIn3_gen_8041_relaxed__1_relaxed.cif,-0.0014194101,-0.5662274680120267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnIn3_gen_8041_relaxed__1_relaxed.cif,0.02709429,ZnIn3_gen_8041_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y2HoErAs4_gen_11929_relaxed__1_relaxed.cif,-0.0018981136,-1.1530473941912817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2HoErAs4_gen_11929_relaxed__1_relaxed.cif,-1.9292578,Y2HoErAs4_gen_11929_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zn2Cu6Au5_gen_3722_relaxed__1_relaxed.cif,-0.001196932,-0.0161698187829851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Cu6Au5_gen_3722_relaxed__1_relaxed.cif,-0.043110847,Zn2Cu6Au5_gen_3722_relaxed__1,11.333333333333334,0.6236095644623235
CrystalLLM-with-sg,formula_Tm(SbO3)2_gen_6365_relaxed__1_relaxed.cif,0.00045663118,-4.796492812659598,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm(SbO3)2_gen_6365_relaxed__1_relaxed.cif,-2.5068245,Tm(SbO3)2_gen_6365_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Y3Ho2Cu5_gen_5236_relaxed__1_relaxed.cif,0.00048289075,-1.239572809568378,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Ho2Cu5_gen_5236_relaxed__1_relaxed.cif,-0.25147837,Y3Ho2Cu5_gen_5236_relaxed__1,6.285714285714286,2.4327694808466283
CrystalLLM-with-sg,formula_Tm(Sc4Zn)2_gen_8837_relaxed__1_relaxed.cif,-0.0019055195,-2.212633585154915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm(Sc4Zn)2_gen_8837_relaxed__1_relaxed.cif,-0.068953305,Tm(Sc4Zn)2_gen_8837_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-with-sg,formula_Y3BiB_gen_9029_relaxed__1_relaxed.cif,-0.0017824098,9.494905484571229e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3BiB_gen_9029_relaxed__1_relaxed.cif,-0.56749177,Y3BiB_gen_9029_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Y2AgCl9_gen_3454_relaxed__1_relaxed.cif,1.0002168,-0.5092221602074172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2AgCl9_gen_3454_relaxed__1_relaxed.cif,-2.4058764,Y2AgCl9_gen_3454_relaxed__1,3.111111111111111,1.5947444549341472
CrystalLLM-with-sg,formula_Tm2TlAg_gen_24_relaxed__1_relaxed.cif,-0.0002842322,-0.5935536996987306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2TlAg_gen_24_relaxed__1_relaxed.cif,-0.2853793,Tm2TlAg_gen_24_relaxed__1,8.166666666666666,1.343709624716425
CrystalLLM-with-sg,formula_YSnAu2_gen_7308_relaxed__1_relaxed.cif,0.0008118786,-0.4600245606243702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YSnAu2_gen_7308_relaxed__1_relaxed.cif,-0.6728194,YSnAu2_gen_7308_relaxed__1,6.5,2.179449471770337
CrystalLLM-with-sg,formula_Tm2BeZn_gen_9141_relaxed__1_relaxed.cif,-0.0009947494,-1.0688714894406713e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2BeZn_gen_9141_relaxed__1_relaxed.cif,-0.17415652,Tm2BeZn_gen_9141_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zr2VCo_gen_7158_relaxed__1_relaxed.cif,-0.0004098192,-0.7597588946749495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2VCo_gen_7158_relaxed__1_relaxed.cif,-0.035046026,Zr2VCo_gen_7158_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TmAl7_gen_8088_relaxed__1_relaxed.cif,-0.000107411295,-2.285037116357249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmAl7_gen_8088_relaxed__1_relaxed.cif,0.31758928,TmAl7_gen_8088_relaxed__1,7.2,5.075431016179809
CrystalLLM-with-sg,formula_YMgScTl_gen_2376_relaxed__1_relaxed.cif,-0.00076188147,-3.702475044714899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMgScTl_gen_2376_relaxed__1_relaxed.cif,0.54782605,YMgScTl_gen_2376_relaxed__1,6.0,1.632993161855452
CrystalLLM-with-sg,formula_Y4OsO_gen_11309_relaxed__1_relaxed.cif,1.0019668,-1.1240854397367669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4OsO_gen_11309_relaxed__1_relaxed.cif,-3.0082464,Y4OsO_gen_11309_relaxed__1,3.5555555555555554,0.9558139185602919
CrystalLLM-with-sg,formula_ZrTiFeCo_gen_8392_relaxed__1_relaxed.cif,-0.00010224432,-4.273043044686674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTiFeCo_gen_8392_relaxed__1_relaxed.cif,1.7145091,ZrTiFeCo_gen_8392_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YAlF6_gen_9697_relaxed__1_relaxed.cif,1.0043653,-0.3087474232146338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAlF6_gen_9697_relaxed__1_relaxed.cif,-4.112925,YAlF6_gen_9697_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_YbMgAu2_gen_9329_relaxed__1_relaxed.cif,-0.00045873597,-8.307093913495648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbMgAu2_gen_9329_relaxed__1_relaxed.cif,-0.8772447,YbMgAu2_gen_9329_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_V7HPd2RhN3_gen_11771_relaxed__1_relaxed.cif,-0.0011030287,-5.461956056858195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V7HPd2RhN3_gen_11771_relaxed__1_relaxed.cif,-0.39957887,V7HPd2RhN3_gen_11771_relaxed__1,2.5,0.9574271077563381
CrystalLLM-with-sg,formula_Tm2InCo2_gen_5835_relaxed__1_relaxed.cif,-0.00024145842,-6.277052359540093e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2InCo2_gen_5835_relaxed__1_relaxed.cif,-0.35791925,Tm2InCo2_gen_5835_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_ZnCuH8PdRh_gen_7613_relaxed__1_relaxed.cif,0.99732757,-0.1996849678024137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCuH8PdRh_gen_7613_relaxed__1_relaxed.cif,-0.9431255,ZnCuH8PdRh_gen_7613_relaxed__1,1.3636363636363635,0.642824346533225
CrystalLLM-with-sg,formula_TmCdPd4_gen_136_relaxed__1_relaxed.cif,-0.0022238828,-2.0654156214839148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmCdPd4_gen_136_relaxed__1_relaxed.cif,0.10062683,TmCdPd4_gen_136_relaxed__1,6.0,2.29128784747792
CrystalLLM-with-sg,formula_YI3_gen_4348_relaxed__1_relaxed.cif,1.0010101,-0.8765806413841707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YI3_gen_4348_relaxed__1_relaxed.cif,-1.2748772,YI3_gen_4348_relaxed__1,4.5,2.179449471770337
CrystalLLM-with-sg,formula_Tm4Ga5Si3_gen_2296_relaxed__1_relaxed.cif,0.00016979873,-0.9994868127111638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4Ga5Si3_gen_2296_relaxed__1_relaxed.cif,-0.6425829,Tm4Ga5Si3_gen_2296_relaxed__1,4.4,2.973213749463701
CrystalLLM-with-sg,formula_YHo2_gen_10370_relaxed__1_relaxed.cif,-0.0013306364,-0.594059140604682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHo2_gen_10370_relaxed__1_relaxed.cif,0.0542603,YHo2_gen_10370_relaxed__1,8.4,1.4966629547095764
CrystalLLM-with-sg,formula_Tm2AlHg_gen_5644_relaxed__1_relaxed.cif,-0.0004341714,-6.983588194468963e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2AlHg_gen_5644_relaxed__1_relaxed.cif,-0.45130154,Tm2AlHg_gen_5644_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TmMn3_gen_3270_relaxed__1_relaxed.cif,-0.003138017,-3.2456493921112823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmMn3_gen_3270_relaxed__1_relaxed.cif,0.57928205,TmMn3_gen_3270_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_Y3Tm5Sc4_gen_8148_relaxed__1_relaxed.cif,-0.0013520457,-0.0222124884313925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Tm5Sc4_gen_8148_relaxed__1_relaxed.cif,0.023891762,Y3Tm5Sc4_gen_8148_relaxed__1,8.545454545454545,1.7248787237282068
CrystalLLM-with-sg,formula_Zr5Sc4Ti_gen_3983_relaxed__1_relaxed.cif,-4.7802925e-05,-1.7598259952810322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Sc4Ti_gen_3983_relaxed__1_relaxed.cif,0.115560174,Zr5Sc4Ti_gen_3983_relaxed__1,6.888888888888889,2.1829869671542776
CrystalLLM-with-sg,formula_Zr2Zn3Co2_gen_1651_relaxed__1_relaxed.cif,-0.00095479935,-0.0518301273695546,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Zn3Co2_gen_1651_relaxed__1_relaxed.cif,-0.23916462,Zr2Zn3Co2_gen_1651_relaxed__1,6.2,1.6
CrystalLLM-with-sg,formula_ZrMnRh2_gen_8387_relaxed__1_relaxed.cif,-0.001063697,-3.933038261079088,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrMnRh2_gen_8387_relaxed__1_relaxed.cif,0.6137538,ZrMnRh2_gen_8387_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr7Zn2N_gen_8769_relaxed__1_relaxed.cif,-0.0012488477,-1.9575699170079488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr7Zn2N_gen_8769_relaxed__1_relaxed.cif,-1.2438673,Zr7Zn2N_gen_8769_relaxed__1,3.2222222222222223,1.547598697464902
CrystalLLM-with-sg,formula_Zr13Tl2_gen_4230_relaxed__1_relaxed.cif,0.00040963292,-8.300527718911373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr13Tl2_gen_4230_relaxed__1_relaxed.cif,-0.033985943,Zr13Tl2_gen_4230_relaxed__1,5.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_TlIn5Sn4_gen_5482_relaxed__1_relaxed.cif,0.00062149763,-0.3046821428802492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlIn5Sn4_gen_5482_relaxed__1_relaxed.cif,-0.03167656,TlIn5Sn4_gen_5482_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zr4Al5Co3_gen_735_relaxed__1_relaxed.cif,0.00043046847,-3.067079145329281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4Al5Co3_gen_735_relaxed__1_relaxed.cif,-0.1454116,Zr4Al5Co3_gen_735_relaxed__1,5.2727272727272725,2.178027009220171
CrystalLLM-with-sg,formula_ZrTiPdRh_gen_6562_relaxed__1_relaxed.cif,-0.0012344122,-2.525837568790112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTiPdRh_gen_6562_relaxed__1_relaxed.cif,-0.7118511,ZrTiPdRh_gen_6562_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Yb2EuAl11Si6_gen_11476_relaxed__1_relaxed.cif,0.00061481446,-0.767910171193099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb2EuAl11Si6_gen_11476_relaxed__1_relaxed.cif,-0.19861202,Yb2EuAl11Si6_gen_11476_relaxed__1,5.444444444444445,3.235604395235786
CrystalLLM-with-sg,formula_TlNiHCl6_gen_3118_relaxed__1_relaxed.cif,0.99889386,-0.3752125523335047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlNiHCl6_gen_3118_relaxed__1_relaxed.cif,-1.0796728,TlNiHCl6_gen_3118_relaxed__1,2.2857142857142856,2.050385727772475
CrystalLLM-with-sg,formula_YCd2Ag_gen_7139_relaxed__1_relaxed.cif,-0.0013519712,-1.9384194883607029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YCd2Ag_gen_7139_relaxed__1_relaxed.cif,0.18034133,YCd2Ag_gen_7139_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_Tm(AlAu)2_gen_7144_relaxed__1_relaxed.cif,0.0008096285,-2.4693130059037536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm(AlAu)2_gen_7144_relaxed__1_relaxed.cif,-0.48157093,Tm(AlAu)2_gen_7144_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_ZnH2SBr2_gen_6783_relaxed__1_relaxed.cif,0.99900806,-0.2620116732469654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnH2SBr2_gen_6783_relaxed__1_relaxed.cif,-0.618624,ZnH2SBr2_gen_6783_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Tm5(MgSc2)2_gen_1105_relaxed__1_relaxed.cif,-0.0008484274,-2.1024498275534262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm5(MgSc2)2_gen_1105_relaxed__1_relaxed.cif,0.021839976,Tm5(MgSc2)2_gen_1105_relaxed__1,10.666666666666666,1.6996731711975952
CrystalLLM-with-sg,formula_YHgPdAu_gen_3014_relaxed__1_relaxed.cif,-0.00017835945,-0.0892634696201568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHgPdAu_gen_3014_relaxed__1_relaxed.cif,0.10797337,YHgPdAu_gen_3014_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YMg_gen_10517_relaxed__1_relaxed.cif,-0.0009229854,-0.0451402974863635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMg_gen_10517_relaxed__1_relaxed.cif,-0.095314555,YMg_gen_10517_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_YbCd2Ag3_gen_7083_relaxed__1_relaxed.cif,-0.0009559877,-1.2770587690557402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbCd2Ag3_gen_7083_relaxed__1_relaxed.cif,-0.19367303,YbCd2Ag3_gen_7083_relaxed__1,8.0,2.0
CrystalLLM-with-sg,formula_YCrFeC2_gen_1512_relaxed__1_relaxed.cif,-0.0010772012,-3.225877925518274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YCrFeC2_gen_1512_relaxed__1_relaxed.cif,0.7698294,YCrFeC2_gen_1512_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Y6Al7Pd5_gen_9531_relaxed__1_relaxed.cif,0.00041449443,-1.346525212628494,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6Al7Pd5_gen_9531_relaxed__1_relaxed.cif,-0.8798107,Y6Al7Pd5_gen_9531_relaxed__1,5.3,1.7349351572897473
CrystalLLM-with-sg,formula_ZrSc2Pd3_gen_10041_relaxed__1_relaxed.cif,7.3898584e-05,-0.9608362974580696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrSc2Pd3_gen_10041_relaxed__1_relaxed.cif,-0.8018724,ZrSc2Pd3_gen_10041_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Y2Ho3TmBi6_gen_9698_relaxed__1_relaxed.cif,-0.0016843192,-8.40556565255375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ho3TmBi6_gen_9698_relaxed__1_relaxed.cif,-0.86213386,Y2Ho3TmBi6_gen_9698_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZnCu2_gen_7914_relaxed__1_relaxed.cif,-0.0010847673,-2.6919285043982697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu2_gen_7914_relaxed__1_relaxed.cif,-0.010843128,ZnCu2_gen_7914_relaxed__1,5.142857142857143,2.099562636671296
CrystalLLM-with-sg,formula_ZrInSe4_gen_11148_relaxed__1_relaxed.cif,0.9995291,-0.899624937582092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrInSe4_gen_11148_relaxed__1_relaxed.cif,-1.1320599,ZrInSe4_gen_11148_relaxed__1,2.5,1.02469507659596
CrystalLLM-with-sg,formula_Tm6GaFe2_gen_6850_relaxed__1_relaxed.cif,-0.0009221956,-2.7719580919287017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6GaFe2_gen_6850_relaxed__1_relaxed.cif,-0.12638962,Tm6GaFe2_gen_6850_relaxed__1,2.5454545454545454,0.9875254992000196
CrystalLLM-with-sg,formula_Tm2S2O_gen_2745_relaxed__1_relaxed.cif,1.0013015,-5.105470628296816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2S2O_gen_2745_relaxed__1_relaxed.cif,-2.8882685,Tm2S2O_gen_2745_relaxed__1,2.4,0.9165151389911681
CrystalLLM-with-sg,formula_Tm4OsO_gen_204_relaxed__1_relaxed.cif,0.00021338463,-2.267431636697093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4OsO_gen_204_relaxed__1_relaxed.cif,-1.5099943,Tm4OsO_gen_204_relaxed__1,3.4,1.624807680927192
CrystalLLM-with-sg,formula_Zr2ReRu_gen_2334_relaxed__1_relaxed.cif,6.721914e-05,-3.504266061812471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2ReRu_gen_2334_relaxed__1_relaxed.cif,0.9504756,Zr2ReRu_gen_2334_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_Y5Ni2Pb3C2_gen_817_relaxed__1_relaxed.cif,-0.0011046678,-0.0231655675370967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Ni2Pb3C2_gen_817_relaxed__1_relaxed.cif,-0.87808275,Y5Ni2Pb3C2_gen_817_relaxed__1,2.875,2.1469455046647083
CrystalLLM-with-sg,formula_Y2OsBr_gen_6751_relaxed__1_relaxed.cif,-0.00096715987,-0.9029479881263796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2OsBr_gen_6751_relaxed__1_relaxed.cif,-0.8092222,Y2OsBr_gen_6751_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Y6TlS5_gen_7863_relaxed__1_relaxed.cif,0.0020294562,-0.8480603066059572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6TlS5_gen_7863_relaxed__1_relaxed.cif,-1.5866475,Y6TlS5_gen_7863_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_VFe3_gen_2733_relaxed__1_relaxed.cif,-0.0009958334,-4.607932772980148,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VFe3_gen_2733_relaxed__1_relaxed.cif,0.10485482,VFe3_gen_2733_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_YNiAs2_gen_631_relaxed__1_relaxed.cif,-0.0008763708,-9.633548943313888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YNiAs2_gen_631_relaxed__1_relaxed.cif,-0.7779393,YNiAs2_gen_631_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Y(CdAg)6_gen_3859_relaxed__1_relaxed.cif,-0.0029053167,-2.321820453545312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(CdAg)6_gen_3859_relaxed__1_relaxed.cif,-0.08583121,Y(CdAg)6_gen_3859_relaxed__1,4.285714285714286,1.1605769149479943
CrystalLLM-with-sg,formula_Tm5SnTe6_gen_6672_relaxed__1_relaxed.cif,0.99396384,-0.9228066972575516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm5SnTe6_gen_6672_relaxed__1_relaxed.cif,-1.0342345,Tm5SnTe6_gen_6672_relaxed__1,5.0,1.3228756555322954
CrystalLLM-with-sg,formula_Tm4Tl5Cd3_gen_4965_relaxed__1_relaxed.cif,0.00010264665,-0.0368473404399249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4Tl5Cd3_gen_4965_relaxed__1_relaxed.cif,-0.30137745,Tm4Tl5Cd3_gen_4965_relaxed__1,5.111111111111111,1.7916128329552332
CrystalLLM-with-sg,formula_Tm6TlHg2_gen_5867_relaxed__1_relaxed.cif,-0.0010887757,-0.0171735779975574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6TlHg2_gen_5867_relaxed__1_relaxed.cif,-0.29097492,Tm6TlHg2_gen_5867_relaxed__1,7.0,1.9493588689617927
CrystalLLM-with-sg,formula_YHoSe3_gen_10246_relaxed__1_relaxed.cif,1.0000737,-1.5595788073910215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoSe3_gen_10246_relaxed__1_relaxed.cif,-2.0107443,YHoSe3_gen_10246_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_V3CrAs6_gen_7663_relaxed__1_relaxed.cif,-0.0009278245,-1.493773156749431,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V3CrAs6_gen_7663_relaxed__1_relaxed.cif,-0.42340213,V3CrAs6_gen_7663_relaxed__1,5.833333333333333,1.3437096247164249
CrystalLLM-with-sg,formula_Zr(TiS2)2_gen_3988_relaxed__1_relaxed.cif,-0.000647977,-2.361092768563522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr(TiS2)2_gen_3988_relaxed__1_relaxed.cif,-1.4890317,Zr(TiS2)2_gen_3988_relaxed__1,3.4285714285714284,2.060315014550851
CrystalLLM-with-sg,formula_Zn2NiPt_gen_10098_relaxed__1_relaxed.cif,0.00011622906,-0.0470618048140305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2NiPt_gen_10098_relaxed__1_relaxed.cif,-0.25490642,Zn2NiPt_gen_10098_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y13Tl7_gen_5942_relaxed__1_relaxed.cif,0.00055716187,-0.0209861556008408,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y13Tl7_gen_5942_relaxed__1_relaxed.cif,-0.35108623,Y13Tl7_gen_5942_relaxed__1,5.9375,1.2975337182516684
CrystalLLM-with-sg,formula_Zr2Ni_gen_2645_relaxed__1_relaxed.cif,0.0003613755,-2.8491778400700456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Ni_gen_2645_relaxed__1_relaxed.cif,0.44203535,Zr2Ni_gen_2645_relaxed__1,4.333333333333333,2.2110831935702664
CrystalLLM-with-sg,formula_YHo(TmS2)2_gen_4743_relaxed__1_relaxed.cif,0.9991635,-4.0617622110783325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHo(TmS2)2_gen_4743_relaxed__1_relaxed.cif,-1.903254,YHo(TmS2)2_gen_4743_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Yb3LuH_gen_1528_relaxed__1_relaxed.cif,-0.00078544766,-2.070260794734525e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb3LuH_gen_1528_relaxed__1_relaxed.cif,-0.20404547,Yb3LuH_gen_1528_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_YHo2ScP4_gen_10700_relaxed__1_relaxed.cif,-0.0016293712,4.7257618111583464e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHo2ScP4_gen_10700_relaxed__1_relaxed.cif,-1.5912127,YHo2ScP4_gen_10700_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TlZnHg2_gen_6_relaxed__1_relaxed.cif,-0.00094448775,-0.1812643478533727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlZnHg2_gen_6_relaxed__1_relaxed.cif,0.00862731,TlZnHg2_gen_6_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_TlPt2_gen_11122_relaxed__1_relaxed.cif,-0.0013849176,-1.139725920122753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlPt2_gen_11122_relaxed__1_relaxed.cif,0.011415064,TlPt2_gen_11122_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZnFe2_gen_7926_relaxed__1_relaxed.cif,-0.0011900961,-4.184567918376176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnFe2_gen_7926_relaxed__1_relaxed.cif,0.8704498,ZnFe2_gen_7926_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y2ScCd3_gen_7878_relaxed__1_relaxed.cif,-0.0017025545,-2.414263116041292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ScCd3_gen_7878_relaxed__1_relaxed.cif,0.12059009,Y2ScCd3_gen_7878_relaxed__1,2.4,1.3564659966250536
CrystalLLM-with-sg,formula_Y3GaTe2_gen_391_relaxed__1_relaxed.cif,-0.001986999,-2.58435057997686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3GaTe2_gen_391_relaxed__1_relaxed.cif,-0.63327104,Y3GaTe2_gen_391_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Y3MgCo_gen_11343_relaxed__1_relaxed.cif,-0.00092522055,-2.01059059532818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3MgCo_gen_11343_relaxed__1_relaxed.cif,-0.18290469,Y3MgCo_gen_11343_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Zr3OsN_gen_8425_relaxed__1_relaxed.cif,-0.0015962273,-1.3851243161391518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3OsN_gen_8425_relaxed__1_relaxed.cif,-0.9201019,Zr3OsN_gen_8425_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_YHoScBi3_gen_2224_relaxed__1_relaxed.cif,-0.00049953535,-2.9452034998155114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoScBi3_gen_2224_relaxed__1_relaxed.cif,-0.18713501,YHoScBi3_gen_2224_relaxed__1,3.2,1.6
CrystalLLM-with-sg,formula_Y2MnAl3_gen_5917_relaxed__1_relaxed.cif,-0.00032544136,-5.711760851463144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2MnAl3_gen_5917_relaxed__1_relaxed.cif,0.011698246,Y2MnAl3_gen_5917_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_V3Cr(WO6)2_gen_10656_relaxed__1_relaxed.cif,0.9990362,-0.2345028906289728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V3Cr(WO6)2_gen_10656_relaxed__1_relaxed.cif,-1.8945483,V3Cr(WO6)2_gen_10656_relaxed__1,2.4444444444444446,1.5355861067872503
CrystalLLM-with-sg,formula_YScHgRh_gen_4424_relaxed__1_relaxed.cif,-0.0007849112,-2.865252538220416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YScHgRh_gen_4424_relaxed__1_relaxed.cif,-0.5825723,YScHgRh_gen_4424_relaxed__1,5.0,3.24037034920393
CrystalLLM-with-sg,formula_Zn2In_gen_2487_relaxed__1_relaxed.cif,-0.0013428256,-0.8108634716953613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2In_gen_2487_relaxed__1_relaxed.cif,0.041565567,Zn2In_gen_2487_relaxed__1,7.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Tm2Zn3Ru2_gen_5294_relaxed__1_relaxed.cif,0.00062855333,-1.6780405398097868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Zn3Ru2_gen_5294_relaxed__1_relaxed.cif,-0.34994134,Tm2Zn3Ru2_gen_5294_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_ZnCdAu4_gen_586_relaxed__1_relaxed.cif,-0.00022507459,-0.0175670216193393,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCdAu4_gen_586_relaxed__1_relaxed.cif,-0.16384022,ZnCdAu4_gen_586_relaxed__1,11.0,1.0
CrystalLLM-with-sg,formula_YHo7H2_gen_8860_relaxed__1_relaxed.cif,-0.0012268834,-14.070574765792571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHo7H2_gen_8860_relaxed__1_relaxed.cif,-0.15377247,YHo7H2_gen_8860_relaxed__1,7.666666666666667,5.08811250749125
CrystalLLM-with-sg,formula_Tm2GaPd_gen_4177_relaxed__1_relaxed.cif,-0.000374645,-2.413008546780312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2GaPd_gen_4177_relaxed__1_relaxed.cif,-0.6561212,Tm2GaPd_gen_4177_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Y2ErZn3_gen_4226_relaxed__1_relaxed.cif,-0.0013926178,-1.8027960155434905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ErZn3_gen_4226_relaxed__1_relaxed.cif,-0.36203417,Y2ErZn3_gen_4226_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ZnNi3H_gen_1867_relaxed__1_relaxed.cif,0.00012318045,-3.188744750410572e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnNi3H_gen_1867_relaxed__1_relaxed.cif,-0.16778515,ZnNi3H_gen_1867_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_ZnPd6S_gen_2923_relaxed__1_relaxed.cif,-0.0013666637,-0.5277416324388887,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnPd6S_gen_2923_relaxed__1_relaxed.cif,-0.59026784,ZnPd6S_gen_2923_relaxed__1,3.8181818181818183,1.113404428537808
CrystalLLM-with-sg,formula_Tm3(ScSb)2_gen_1157_relaxed__1_relaxed.cif,-0.00054448843,-0.2756375865337658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3(ScSb)2_gen_1157_relaxed__1_relaxed.cif,-0.62008035,Tm3(ScSb)2_gen_1157_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Zn4Ga3Ag2_gen_11979_relaxed__1_relaxed.cif,0.00021703169,-0.2095117500064825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn4Ga3Ag2_gen_11979_relaxed__1_relaxed.cif,-0.031140387,Zn4Ga3Ag2_gen_11979_relaxed__1,6.666666666666667,3.0912061651652345
CrystalLLM-with-sg,formula_V6O7F3_gen_11786_relaxed__1_relaxed.cif,0.9999927,-0.2575719466339107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V6O7F3_gen_11786_relaxed__1_relaxed.cif,-2.740241,V6O7F3_gen_11786_relaxed__1,3.388888888888889,1.2082535094961968
CrystalLLM-with-sg,formula_ZnAg3_gen_5258_relaxed__1_relaxed.cif,-0.00033376366,-0.637760485085318,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnAg3_gen_5258_relaxed__1_relaxed.cif,-0.051180333,ZnAg3_gen_5258_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Tm7In_gen_6199_relaxed__1_relaxed.cif,-0.00018334016,-1.199297476917113,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm7In_gen_6199_relaxed__1_relaxed.cif,0.40241864,Tm7In_gen_6199_relaxed__1,4.6,3.7202150475476548
CrystalLLM-with-sg,formula_YTmSbO2_gen_8015_relaxed__1_relaxed.cif,-0.0010462254,-0.0132752783533855,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTmSbO2_gen_8015_relaxed__1_relaxed.cif,-2.1479454,YTmSbO2_gen_8015_relaxed__1,3.75,3.2691742076555053
CrystalLLM-with-sg,formula_Zr3Ti7Nb2_gen_2846_relaxed__1_relaxed.cif,5.6937337e-05,-0.4067641091317517,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3Ti7Nb2_gen_2846_relaxed__1_relaxed.cif,0.01642017,Zr3Ti7Nb2_gen_2846_relaxed__1,9.6,2.33238075793812
CrystalLLM-with-sg,formula_Yb(ZnCo)2_gen_7657_relaxed__1_relaxed.cif,-0.0020277128,-7.434018465745905e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb(ZnCo)2_gen_7657_relaxed__1_relaxed.cif,-0.15872708,Yb(ZnCo)2_gen_7657_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Y4Ni2Os_gen_3116_relaxed__1_relaxed.cif,-0.0006779805,-0.3311175448291237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Ni2Os_gen_3116_relaxed__1_relaxed.cif,-0.2428701,Y4Ni2Os_gen_3116_relaxed__1,5.0,2.943920288775949
CrystalLLM-with-sg,formula_TmBi2IO4_gen_8800_relaxed__1_relaxed.cif,0.99875414,-0.7601189922359666,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmBi2IO4_gen_8800_relaxed__1_relaxed.cif,-2.2638402,TmBi2IO4_gen_8800_relaxed__1,5.5,2.7838821814150108
CrystalLLM-with-sg,formula_ZnNiIr2_gen_8933_relaxed__1_relaxed.cif,-0.00058728456,7.575241002028805e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnNiIr2_gen_8933_relaxed__1_relaxed.cif,-0.06563915,ZnNiIr2_gen_8933_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_VCrRe2_gen_8602_relaxed__1_relaxed.cif,-0.0013881251,-2.866246588078111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VCrRe2_gen_8602_relaxed__1_relaxed.cif,1.0074712,VCrRe2_gen_8602_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Zn18Ga_gen_6827_relaxed__1_relaxed.cif,-0.0001607947,-0.4272087791154606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn18Ga_gen_6827_relaxed__1_relaxed.cif,-0.08008335,Zn18Ga_gen_6827_relaxed__1,7.777777777777778,0.6285393610547089
CrystalLLM-with-sg,formula_Tm2Ru_gen_1788_relaxed__1_relaxed.cif,-0.0021574907,-2.140142155251259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Ru_gen_1788_relaxed__1_relaxed.cif,0.1561659,Tm2Ru_gen_1788_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TmLu3_gen_10770_relaxed__1_relaxed.cif,-0.00048957765,-2.473925849229274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmLu3_gen_10770_relaxed__1_relaxed.cif,1.561882,TmLu3_gen_10770_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_V2O5_gen_7171_relaxed__1_relaxed.cif,0.9983269,-22.82392456905576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2O5_gen_7171_relaxed__1_relaxed.cif,-1.8968185,V2O5_gen_7171_relaxed__1,1.9285714285714286,1.1627728997214073
CrystalLLM-with-sg,formula_Y4TlZnO_gen_7870_relaxed__1_relaxed.cif,0.00020437688,-4.698450295038935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4TlZnO_gen_7870_relaxed__1_relaxed.cif,-1.2576011,Y4TlZnO_gen_7870_relaxed__1,3.4,1.4966629547095764
CrystalLLM-with-sg,formula_VHg(SO4)2_gen_9117_relaxed__1_relaxed.cif,1.001488,-1.116407720151426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VHg(SO4)2_gen_9117_relaxed__1_relaxed.cif,-1.8272495,VHg(SO4)2_gen_9117_relaxed__1,2.0,1.632993161855452
CrystalLLM-with-sg,formula_ZnCd2Ag_gen_7531_relaxed__1_relaxed.cif,-0.0005922206,-0.8061822189914012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCd2Ag_gen_7531_relaxed__1_relaxed.cif,-0.021905288,ZnCd2Ag_gen_7531_relaxed__1,6.5,2.0615528128088303
CrystalLLM-with-sg,formula_Y2CBr2_gen_8780_relaxed__1_relaxed.cif,-0.0008589141,-0.0317119686151159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2CBr2_gen_8780_relaxed__1_relaxed.cif,-1.5411416,Y2CBr2_gen_8780_relaxed__1,3.6,1.2000000000000002
CrystalLLM-with-sg,formula_Tm4Zr3TaN8_gen_5951_relaxed__1_relaxed.cif,-2.1204352e-05,-2.530778647640412e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4Zr3TaN8_gen_5951_relaxed__1_relaxed.cif,-1.7869983,Tm4Zr3TaN8_gen_5951_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YSn5_gen_1471_relaxed__1_relaxed.cif,0.00039462745,-3.828681696198939e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YSn5_gen_1471_relaxed__1_relaxed.cif,-0.40624917,YSn5_gen_1471_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr2GaC_gen_11986_relaxed__1_relaxed.cif,0.00041864067,-5.136333572199985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2GaC_gen_11986_relaxed__1_relaxed.cif,-0.16258806,Zr2GaC_gen_11986_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_TmHfCu2_gen_783_relaxed__1_relaxed.cif,-0.00062611327,-0.2262305293077867,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmHfCu2_gen_783_relaxed__1_relaxed.cif,-0.25167447,TmHfCu2_gen_783_relaxed__1,9.5,1.5
CrystalLLM-with-sg,formula_ZrTl2Te3_gen_2913_relaxed__1_relaxed.cif,-0.0009952635,-2.6149365819043613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTl2Te3_gen_2913_relaxed__1_relaxed.cif,-0.7718891,ZrTl2Te3_gen_2913_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_ZrZnPdAu_gen_11142_relaxed__1_relaxed.cif,-0.000477802,-3.107279567643898,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrZnPdAu_gen_11142_relaxed__1_relaxed.cif,-0.11435148,ZrZnPdAu_gen_11142_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Y2SeS_gen_8039_relaxed__1_relaxed.cif,0.0016013235,-2.1240893903235216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2SeS_gen_8039_relaxed__1_relaxed.cif,-0.38032734,Y2SeS_gen_8039_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_TlSnHg_gen_4192_relaxed__1_relaxed.cif,-0.00028239936,-6.142684136833428e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSnHg_gen_4192_relaxed__1_relaxed.cif,-0.023521349,TlSnHg_gen_4192_relaxed__1,6.0,0.816496580927726
CrystalLLM-with-sg,formula_ZnBiS2_gen_8019_relaxed__1_relaxed.cif,0.9994588,-0.8554633887331247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnBiS2_gen_8019_relaxed__1_relaxed.cif,-0.7743428,ZnBiS2_gen_8019_relaxed__1,2.5,1.118033988749895
CrystalLLM-with-sg,formula_Tm3Al5Cd2_gen_9738_relaxed__1_relaxed.cif,3.182888e-05,-0.2715768340346762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Al5Cd2_gen_9738_relaxed__1_relaxed.cif,-0.33601865,Tm3Al5Cd2_gen_9738_relaxed__1,4.714285714285714,1.6659862556700855
CrystalLLM-with-sg,formula_YH7Pd2Rh3_gen_10647_relaxed__1_relaxed.cif,-0.00073763356,-0.0446838566444555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YH7Pd2Rh3_gen_10647_relaxed__1_relaxed.cif,-0.4213881,YH7Pd2Rh3_gen_10647_relaxed__1,3.25,1.299038105676658
CrystalLLM-with-sg,formula_YEr2Cd_gen_4551_relaxed__1_relaxed.cif,-0.0012085885,-0.4555841304957612,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YEr2Cd_gen_4551_relaxed__1_relaxed.cif,-0.10303406,YEr2Cd_gen_4551_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_VB2W_gen_1777_relaxed__1_relaxed.cif,0.00049088895,-0.0654376076429081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VB2W_gen_1777_relaxed__1_relaxed.cif,-0.519774,VB2W_gen_1777_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Y2ZnPd_gen_7296_relaxed__1_relaxed.cif,-0.00057990104,-0.2706087286933859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ZnPd_gen_7296_relaxed__1_relaxed.cif,-0.633006,Y2ZnPd_gen_7296_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zr2Ga8Co_gen_10737_relaxed__1_relaxed.cif,-0.00064178184,8.419800993279252e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Ga8Co_gen_10737_relaxed__1_relaxed.cif,-0.46700954,Zr2Ga8Co_gen_10737_relaxed__1,8.363636363636363,4.205466729534683
CrystalLLM-with-sg,formula_YScGa3Au2_gen_4369_relaxed__1_relaxed.cif,-0.00037235394,-0.0396323115805779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YScGa3Au2_gen_4369_relaxed__1_relaxed.cif,-0.7015474,YScGa3Au2_gen_4369_relaxed__1,4.833333333333333,2.608745973749755
CrystalLLM-with-sg,formula_YbSbRh_gen_4319_relaxed__1_relaxed.cif,-0.0009153262,-1.0456896760095456e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbSbRh_gen_4319_relaxed__1_relaxed.cif,-0.9412626,YbSbRh_gen_4319_relaxed__1,5.333333333333333,3.299831645537222
CrystalLLM-with-sg,formula_TlRh2Au_gen_4781_relaxed__1_relaxed.cif,-0.001330398,-0.1167828527466599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlRh2Au_gen_4781_relaxed__1_relaxed.cif,0.022343576,TlRh2Au_gen_4781_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zr2TlAg_gen_11300_relaxed__1_relaxed.cif,-4.5772642e-05,-4.585300751115056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2TlAg_gen_11300_relaxed__1_relaxed.cif,-0.096016206,Zr2TlAg_gen_11300_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZrGeMo_gen_4063_relaxed__1_relaxed.cif,0.0006799549,-0.8818213337982052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrGeMo_gen_4063_relaxed__1_relaxed.cif,-0.49953797,ZrGeMo_gen_4063_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_ZnCdSe2_gen_4586_relaxed__1_relaxed.cif,0.99916315,-0.2106244743389972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCdSe2_gen_4586_relaxed__1_relaxed.cif,-0.6394493,ZnCdSe2_gen_4586_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_TmScZn2_gen_352_relaxed__1_relaxed.cif,-0.0011447258,-9.67646375865906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmScZn2_gen_352_relaxed__1_relaxed.cif,-0.37064993,TmScZn2_gen_352_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tm6TlIn2_gen_3279_relaxed__1_relaxed.cif,0.00035468116,-0.7744549413812089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6TlIn2_gen_3279_relaxed__1_relaxed.cif,-0.29020804,Tm6TlIn2_gen_3279_relaxed__1,7.555555555555555,2.910177967490843
CrystalLLM-with-sg,formula_Zn3Ga3Pt2_gen_511_relaxed__1_relaxed.cif,0.0016226321,-2.1397946736122555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3Ga3Pt2_gen_511_relaxed__1_relaxed.cif,-0.37246454,Zn3Ga3Pt2_gen_511_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y2Ti2Ge2C_gen_4712_relaxed__1_relaxed.cif,-0.00078613684,-6.39675127724779,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ti2Ge2C_gen_4712_relaxed__1_relaxed.cif,0.50148475,Y2Ti2Ge2C_gen_4712_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Zn7Cd4Au9_gen_1790_relaxed__1_relaxed.cif,-0.00079432875,-0.0103146625791809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn7Cd4Au9_gen_1790_relaxed__1_relaxed.cif,-0.14758192,Zn7Cd4Au9_gen_1790_relaxed__1,6.55,1.3592277219068185
CrystalLLM-with-sg,formula_VCoReRu_gen_8490_relaxed__1_relaxed.cif,-0.0018441193,-2.8426155741599044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VCoReRu_gen_8490_relaxed__1_relaxed.cif,-0.17411728,VCoReRu_gen_8490_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zr4SnC2_gen_262_relaxed__1_relaxed.cif,-0.00041741133,-0.4711547684475832,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4SnC2_gen_262_relaxed__1_relaxed.cif,-0.6289543,Zr4SnC2_gen_262_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Y2Ni_gen_8199_relaxed__1_relaxed.cif,-0.00049471855,-1.4553339020597834e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ni_gen_8199_relaxed__1_relaxed.cif,-0.28634644,Y2Ni_gen_8199_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_TmLu2Zn_gen_8659_relaxed__1_relaxed.cif,0.00011446327,6.196128780895871e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmLu2Zn_gen_8659_relaxed__1_relaxed.cif,-0.17340231,TmLu2Zn_gen_8659_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Zn2GaNi_gen_9380_relaxed__1_relaxed.cif,0.0004860796,-0.9793924241832738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2GaNi_gen_9380_relaxed__1_relaxed.cif,-0.16785751,Zn2GaNi_gen_9380_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_VAg3Au5_gen_3424_relaxed__1_relaxed.cif,0.000116966665,-1.177217117690336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VAg3Au5_gen_3424_relaxed__1_relaxed.cif,-0.040986672,VAg3Au5_gen_3424_relaxed__1,3.0,1.5491933384829668
CrystalLLM-with-sg,formula_ZnHg2_gen_5134_relaxed__1_relaxed.cif,-0.0007586852,-0.2149602105419871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnHg2_gen_5134_relaxed__1_relaxed.cif,0.011579037,ZnHg2_gen_5134_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_YPPd_gen_4312_relaxed__1_relaxed.cif,0.00038278103,-1.4845203173178405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YPPd_gen_4312_relaxed__1_relaxed.cif,-1.232244,YPPd_gen_4312_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Y3Zn10Ag_gen_1743_relaxed__1_relaxed.cif,1.0055621,-2.03460933450017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Zn10Ag_gen_1743_relaxed__1_relaxed.cif,-0.21740173,Y3Zn10Ag_gen_1743_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Tm4Cd11InAgHg2_gen_3798_relaxed__1_relaxed.cif,0.0004826337,-0.0218570297533809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4Cd11InAgHg2_gen_3798_relaxed__1_relaxed.cif,-0.42377022,Tm4Cd11InAgHg2_gen_3798_relaxed__1,8.333333333333334,1.1925695879998877
CrystalLLM-with-sg,formula_YbGaPt_gen_9220_relaxed__1_relaxed.cif,-0.00041376054,-1.3006195386655923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbGaPt_gen_9220_relaxed__1_relaxed.cif,-1.0131019,YbGaPt_gen_9220_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Yb6Bi2Pd_gen_4792_relaxed__1_relaxed.cif,-0.0015919991,-4.1614695193655546e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb6Bi2Pd_gen_4792_relaxed__1_relaxed.cif,-0.7441143,Yb6Bi2Pd_gen_4792_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_YEr3Se4_gen_10804_relaxed__1_relaxed.cif,-0.00033456832,-2.14448468417706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YEr3Se4_gen_10804_relaxed__1_relaxed.cif,-0.9020053,YEr3Se4_gen_10804_relaxed__1,6.8,1.4696938456699067
CrystalLLM-with-sg,formula_TlInCl3_gen_10268_relaxed__1_relaxed.cif,0.9730147,-6.357265674479392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlInCl3_gen_10268_relaxed__1_relaxed.cif,-1.4150296,TlInCl3_gen_10268_relaxed__1,3.0,1.5491933384829668
CrystalLLM-with-sg,formula_ZrFe2Ni3_gen_11359_relaxed__1_relaxed.cif,-8.761883e-06,-5.182036369672384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrFe2Ni3_gen_11359_relaxed__1_relaxed.cif,0.6590564,ZrFe2Ni3_gen_11359_relaxed__1,4.4,1.4966629547095764
CrystalLLM-with-sg,formula_TlSnBi2_gen_7892_relaxed__1_relaxed.cif,0.0014156476,-1.0102733647902449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSnBi2_gen_7892_relaxed__1_relaxed.cif,-0.018133432,TlSnBi2_gen_7892_relaxed__1,4.75,1.6393596310755
CrystalLLM-with-sg,formula_Tm2Pt_gen_291_relaxed__1_relaxed.cif,-0.0007179007,-5.2492302020670266e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Pt_gen_291_relaxed__1_relaxed.cif,-1.0600562,Tm2Pt_gen_291_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ZnAu2_gen_1809_relaxed__1_relaxed.cif,-0.00078942627,-1.3931854970935595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnAu2_gen_1809_relaxed__1_relaxed.cif,-0.11967264,ZnAu2_gen_1809_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tm2RuPt_gen_1092_relaxed__1_relaxed.cif,-0.00045686588,5.7001691778412426e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2RuPt_gen_1092_relaxed__1_relaxed.cif,-0.93009067,Tm2RuPt_gen_1092_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_WCl8_gen_5089_relaxed__1_relaxed.cif,1.000653,-0.2061582688985319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_WCl8_gen_5089_relaxed__1_relaxed.cif,-1.0961766,WCl8_gen_5089_relaxed__1,1.375,0.9921567416492215
CrystalLLM-with-sg,formula_Zn2In2Cu_gen_6548_relaxed__1_relaxed.cif,-0.0015279651,-5.114317696459607e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2In2Cu_gen_6548_relaxed__1_relaxed.cif,-0.017150283,Zn2In2Cu_gen_6548_relaxed__1,5.2,2.6381811916545836
CrystalLLM-with-sg,formula_Y5Co11Au2_gen_2914_relaxed__1_relaxed.cif,-0.0015070215,-1.2885662248043148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Co11Au2_gen_2914_relaxed__1_relaxed.cif,-0.22118968,Y5Co11Au2_gen_2914_relaxed__1,7.375,3.461845606031557
CrystalLLM-with-sg,formula_ZrTiIn2_gen_6020_relaxed__1_relaxed.cif,-0.0003482625,-4.30126370223507,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTiIn2_gen_6020_relaxed__1_relaxed.cif,0.13060346,ZrTiIn2_gen_6020_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_Tm2CuSi_gen_8122_relaxed__1_relaxed.cif,9.730831e-05,-2.1239574721522672e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2CuSi_gen_8122_relaxed__1_relaxed.cif,-0.57968056,Tm2CuSi_gen_8122_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_YErIrRu_gen_5449_relaxed__1_relaxed.cif,-0.0007699989,-0.4590245032274616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YErIrRu_gen_5449_relaxed__1_relaxed.cif,-0.30507395,YErIrRu_gen_5449_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_ZrBr2_gen_7034_relaxed__1_relaxed.cif,0.0001391694,-1.0842299064294686e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrBr2_gen_7034_relaxed__1_relaxed.cif,-1.3891006,ZrBr2_gen_7034_relaxed__1,3.5,1.707825127659933
CrystalLLM-with-sg,formula_TmMgTl_gen_2965_relaxed__1_relaxed.cif,7.186085e-05,-1.4306697321249189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmMgTl_gen_2965_relaxed__1_relaxed.cif,-0.21983099,TmMgTl_gen_2965_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_YGa2BOs2_gen_4786_relaxed__1_relaxed.cif,-0.0004676059,-13.318945092072092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YGa2BOs2_gen_4786_relaxed__1_relaxed.cif,0.83331287,YGa2BOs2_gen_4786_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TlSiAu3_gen_5158_relaxed__1_relaxed.cif,0.0022231676,-0.062547931540025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSiAu3_gen_5158_relaxed__1_relaxed.cif,-0.01679656,TlSiAu3_gen_5158_relaxed__1,3.0,2.0976176963403033
CrystalLLM-with-sg,formula_Zn2I5_gen_1792_relaxed__1_relaxed.cif,0.99764144,-0.4826012658263818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2I5_gen_1792_relaxed__1_relaxed.cif,-0.5930899,Zn2I5_gen_1792_relaxed__1,2.25,1.0897247358851685
CrystalLLM-with-sg,formula_YTl2RhSe4_gen_3512_relaxed__1_relaxed.cif,0.9992633,-0.4437243088573417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTl2RhSe4_gen_3512_relaxed__1_relaxed.cif,-0.9888419,YTl2RhSe4_gen_3512_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Y5Sb_gen_1492_relaxed__1_relaxed.cif,-0.0010985658,-0.5758863020122816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Sb_gen_1492_relaxed__1_relaxed.cif,-0.42100674,Y5Sb_gen_1492_relaxed__1,8.333333333333334,3.2998316455372216
CrystalLLM-with-sg,formula_Tm2Si3Pd4_gen_2578_relaxed__1_relaxed.cif,0.0005562715,-0.157745742451511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Si3Pd4_gen_2578_relaxed__1_relaxed.cif,-0.85936594,Tm2Si3Pd4_gen_2578_relaxed__1,4.666666666666667,2.494438257849294
CrystalLLM-with-sg,formula_Yb6NiBi2_gen_7284_relaxed__1_relaxed.cif,-0.0018730983,-6.488093583530698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb6NiBi2_gen_7284_relaxed__1_relaxed.cif,-0.59339416,Yb6NiBi2_gen_7284_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_Zr3N_gen_7625_relaxed__1_relaxed.cif,-0.00037485734,-2.1416390513351485e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3N_gen_7625_relaxed__1_relaxed.cif,-0.94085324,Zr3N_gen_7625_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_TlZn3F7_gen_3308_relaxed__1_relaxed.cif,0.0022415146,-6.702496455484941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlZn3F7_gen_3308_relaxed__1_relaxed.cif,-2.0184672,TlZn3F7_gen_3308_relaxed__1,5.6,2.244994432064365
CrystalLLM-with-sg,formula_Y2MnNiO6_gen_40_relaxed__1_relaxed.cif,0.99738824,-5.89284221779138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2MnNiO6_gen_40_relaxed__1_relaxed.cif,-2.9028656,Y2MnNiO6_gen_40_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_YbNiAs2_gen_972_relaxed__1_relaxed.cif,-0.00045522302,-1.0449973864301809e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbNiAs2_gen_972_relaxed__1_relaxed.cif,-0.779493,YbNiAs2_gen_972_relaxed__1,5.0,2.23606797749979
CrystalLLM-with-sg,formula_Y3Er2Mg_gen_11229_relaxed__1_relaxed.cif,-0.0015471913,-2.436921867253114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Er2Mg_gen_11229_relaxed__1_relaxed.cif,0.018961519,Y3Er2Mg_gen_11229_relaxed__1,9.2,2.315167380558045
CrystalLLM-with-sg,formula_ZrCu2_gen_7540_relaxed__1_relaxed.cif,-2.5529414e-05,-2.757505587266159e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrCu2_gen_7540_relaxed__1_relaxed.cif,-0.20637998,ZrCu2_gen_7540_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Y2BeIr_gen_3785_relaxed__1_relaxed.cif,-0.0008938387,-0.0970383709355415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2BeIr_gen_3785_relaxed__1_relaxed.cif,-0.70088685,Y2BeIr_gen_3785_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Y2BRuN_gen_7659_relaxed__1_relaxed.cif,0.0008039549,-6.375770523800587,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2BRuN_gen_7659_relaxed__1_relaxed.cif,-0.88813484,Y2BRuN_gen_7659_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Y6PbSe5_gen_2044_relaxed__1_relaxed.cif,0.99901116,-1.6628014677696683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6PbSe5_gen_2044_relaxed__1_relaxed.cif,-1.5688828,Y6PbSe5_gen_2044_relaxed__1,3.5555555555555554,1.5713484026367721
CrystalLLM-with-sg,formula_Tm8TlBi6Te_gen_9690_relaxed__1_relaxed.cif,-0.0009002052,-2.681460405828868,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm8TlBi6Te_gen_9690_relaxed__1_relaxed.cif,-0.5505655,Tm8TlBi6Te_gen_9690_relaxed__1,4.285714285714286,2.8642768079662035
CrystalLLM-with-sg,formula_Tm(PRu)2_gen_719_relaxed__1_relaxed.cif,-0.0009451993,-2.730633830791769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm(PRu)2_gen_719_relaxed__1_relaxed.cif,-0.5286026,Tm(PRu)2_gen_719_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Y2MgNi9_gen_1716_relaxed__1_relaxed.cif,0.00018274039,-2.4226127289700625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2MgNi9_gen_1716_relaxed__1_relaxed.cif,-0.3361431,Y2MgNi9_gen_1716_relaxed__1,7.2,0.9797958971132714
CrystalLLM-with-sg,formula_Y(CdNi2)4_gen_11919_relaxed__1_relaxed.cif,-0.0015887246,-2.2275184463079243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(CdNi2)4_gen_11919_relaxed__1_relaxed.cif,0.36210397,Y(CdNi2)4_gen_11919_relaxed__1,4.857142857142857,2.747912008810192
CrystalLLM-with-sg,formula_Y(BRu)2_gen_2999_relaxed__1_relaxed.cif,-0.0009187013,-0.0524208740084198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(BRu)2_gen_2999_relaxed__1_relaxed.cif,-0.53606474,Y(BRu)2_gen_2999_relaxed__1,3.0,1.6733200530681511
CrystalLLM-with-sg,formula_YbPb_gen_4411_relaxed__1_relaxed.cif,-0.00028744712,-1.9649918634424543e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbPb_gen_4411_relaxed__1_relaxed.cif,-0.5427782,YbPb_gen_4411_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ZrZn5_gen_4403_relaxed__1_relaxed.cif,-0.0010238215,-2.093680687560437e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrZn5_gen_4403_relaxed__1_relaxed.cif,0.12074354,ZrZn5_gen_4403_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Yb(CuSi)2_gen_9454_relaxed__1_relaxed.cif,-4.092604e-05,-2.347204231750551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb(CuSi)2_gen_9454_relaxed__1_relaxed.cif,0.12720007,Yb(CuSi)2_gen_9454_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_V2GaCo_gen_4470_relaxed__1_relaxed.cif,-0.0005662553,-4.611800065648671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2GaCo_gen_4470_relaxed__1_relaxed.cif,-0.21844143,V2GaCo_gen_4470_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_Tm2Ni3P4Rh_gen_6948_relaxed__1_relaxed.cif,-0.00040451065,-2.207016761872877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Ni3P4Rh_gen_6948_relaxed__1_relaxed.cif,-0.89361894,Tm2Ni3P4Rh_gen_6948_relaxed__1,6.181818181818182,4.508944279140816
CrystalLLM-with-sg,formula_YMgAlIn_gen_9890_relaxed__1_relaxed.cif,-0.0009011626,2.9267925475174492e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMgAlIn_gen_9890_relaxed__1_relaxed.cif,-0.35875762,YMgAlIn_gen_9890_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tm3Mg6Zr_gen_11965_relaxed__1_relaxed.cif,-0.00044130906,-4.000603348063924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Mg6Zr_gen_11965_relaxed__1_relaxed.cif,0.10566923,Tm3Mg6Zr_gen_11965_relaxed__1,5.333333333333333,4.2295258468165065
CrystalLLM-with-sg,formula_Tm13Ru2Pt5_gen_6260_relaxed__1_relaxed.cif,-0.00017568842,-0.022766024457002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm13Ru2Pt5_gen_6260_relaxed__1_relaxed.cif,-0.9736171,Tm13Ru2Pt5_gen_6260_relaxed__1,4.6875,1.529654781315052
CrystalLLM-with-sg,formula_Y2Ru2Pb3_gen_7917_relaxed__1_relaxed.cif,-0.00027581304,-0.6932376218374943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ru2Pb3_gen_7917_relaxed__1_relaxed.cif,-0.04473898,Y2Ru2Pb3_gen_7917_relaxed__1,2.4,1.8547236990991405
CrystalLLM-with-sg,formula_Tm2AgPbSe4_gen_3695_relaxed__1_relaxed.cif,0.99937177,-0.4322883990830882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2AgPbSe4_gen_3695_relaxed__1_relaxed.cif,-1.3462105,Tm2AgPbSe4_gen_3695_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_Y2ErCd_gen_9937_relaxed__1_relaxed.cif,-0.0013225563,-5.479368077768554e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ErCd_gen_9937_relaxed__1_relaxed.cif,-0.17716515,Y2ErCd_gen_9937_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_Y4Te4I5Br3_gen_11915_relaxed__1_relaxed.cif,1.0007045,-0.2930474331119144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Te4I5Br3_gen_11915_relaxed__1_relaxed.cif,-1.6782295,Y4Te4I5Br3_gen_11915_relaxed__1,2.6666666666666665,1.2995725793078619
CrystalLLM-with-sg,formula_ZnSb2_gen_624_relaxed__1_relaxed.cif,-0.00061800703,-1.502971305621469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnSb2_gen_624_relaxed__1_relaxed.cif,-0.04886566,ZnSb2_gen_624_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_TmCu3_gen_6536_relaxed__1_relaxed.cif,-0.00029318407,-0.2935803967876785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmCu3_gen_6536_relaxed__1_relaxed.cif,-0.2569152,TmCu3_gen_6536_relaxed__1,7.5,2.598076211353316
CrystalLLM-with-sg,formula_Zr4CdHg_gen_8256_relaxed__1_relaxed.cif,-0.00012807548,-4.681815552752883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4CdHg_gen_8256_relaxed__1_relaxed.cif,-0.080997504,Zr4CdHg_gen_8256_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zr2NiH2_gen_3372_relaxed__1_relaxed.cif,-0.0015705824,-0.3799426048795181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2NiH2_gen_3372_relaxed__1_relaxed.cif,-0.47641575,Zr2NiH2_gen_3372_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZnCu5_gen_5343_relaxed__1_relaxed.cif,-0.000289388,-9.488086263054249e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu5_gen_5343_relaxed__1_relaxed.cif,-0.008604988,ZnCu5_gen_5343_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TlZnBr3_gen_9532_relaxed__1_relaxed.cif,0.99733293,-2.8024725752827457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlZnBr3_gen_9532_relaxed__1_relaxed.cif,-0.94470644,TlZnBr3_gen_9532_relaxed__1,2.4444444444444446,1.0657403385139377
CrystalLLM-with-sg,formula_ZrAg2_gen_1664_relaxed__1_relaxed.cif,-0.000119030476,-9.710578364213633e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrAg2_gen_1664_relaxed__1_relaxed.cif,-0.062311202,ZrAg2_gen_1664_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tm6OsPb2_gen_2468_relaxed__1_relaxed.cif,0.0006259009,-7.165228097039196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6OsPb2_gen_2468_relaxed__1_relaxed.cif,-0.42623988,Tm6OsPb2_gen_2468_relaxed__1,5.333333333333333,2.8674417556808756
CrystalLLM-with-sg,formula_Y3Ga4GeOs_gen_8142_relaxed__1_relaxed.cif,-0.00017328933,-1.6005572140563298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Ga4GeOs_gen_8142_relaxed__1_relaxed.cif,-0.6201713,Y3Ga4GeOs_gen_8142_relaxed__1,6.0,2.70801280154532
CrystalLLM-with-sg,formula_TlPd7Pb5_gen_4587_relaxed__1_relaxed.cif,-0.00049287453,-0.013440425972181,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlPd7Pb5_gen_4587_relaxed__1_relaxed.cif,-0.22877774,TlPd7Pb5_gen_4587_relaxed__1,9.083333333333334,1.0374916331657278
CrystalLLM-with-sg,formula_Tm3Co2Ge7_gen_8666_relaxed__1_relaxed.cif,7.3984265e-05,-0.1640828261701935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Co2Ge7_gen_8666_relaxed__1_relaxed.cif,-0.6335616,Tm3Co2Ge7_gen_8666_relaxed__1,3.5714285714285716,2.6108095546424384
CrystalLLM-with-sg,formula_ZrNO_gen_7582_relaxed__1_relaxed.cif,0.9988402,-1.1885168957921273e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrNO_gen_7582_relaxed__1_relaxed.cif,-2.4019141,ZrNO_gen_7582_relaxed__1,2.6666666666666665,1.699673171197595
CrystalLLM-with-sg,formula_Y11Co4Pb_gen_10070_relaxed__1_relaxed.cif,-0.0007725507,-1.6636365462765363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y11Co4Pb_gen_10070_relaxed__1_relaxed.cif,-0.22564265,Y11Co4Pb_gen_10070_relaxed__1,2.1538461538461537,1.0986812966989
CrystalLLM-with-sg,formula_ZnPt5_gen_5472_relaxed__1_relaxed.cif,-0.00024278462,-1.2678213671752891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnPt5_gen_5472_relaxed__1_relaxed.cif,-0.1628105,ZnPt5_gen_5472_relaxed__1,6.857142857142857,0.3499271061118826
CrystalLLM-with-sg,formula_VZnO2_gen_1757_relaxed__1_relaxed.cif,0.3404577,-1.033162687274688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VZnO2_gen_1757_relaxed__1_relaxed.cif,-1.8243054,VZnO2_gen_1757_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y5Si3_gen_2046_relaxed__1_relaxed.cif,-0.0002213344,-1.852212800040681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Si3_gen_2046_relaxed__1_relaxed.cif,-0.29071593,Y5Si3_gen_2046_relaxed__1,3.2,1.5999999999999999
CrystalLLM-with-sg,formula_YTlCd2_gen_7245_relaxed__1_relaxed.cif,-0.002333954,-1.073850739359172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTlCd2_gen_7245_relaxed__1_relaxed.cif,-0.2270344,YTlCd2_gen_7245_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Zr2IrI_gen_6438_relaxed__1_relaxed.cif,0.0011256821,-1.4816058776211087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2IrI_gen_6438_relaxed__1_relaxed.cif,-0.85170984,Zr2IrI_gen_6438_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_WO3_gen_11126_relaxed__1_relaxed.cif,-0.0014527701,-2.7745777703380723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_WO3_gen_11126_relaxed__1_relaxed.cif,-2.1392293,WO3_gen_11126_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Zr2ScAgC_gen_7081_relaxed__1_relaxed.cif,-0.0007039942,-13.606819343226247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2ScAgC_gen_7081_relaxed__1_relaxed.cif,0.31289795,Zr2ScAgC_gen_7081_relaxed__1,7.6,3.1368774282716245
CrystalLLM-with-sg,formula_Y2TmAlTl_gen_3410_relaxed__1_relaxed.cif,-0.001492802,-7.566027405540992e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2TmAlTl_gen_3410_relaxed__1_relaxed.cif,-0.22432135,Y2TmAlTl_gen_3410_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Y5Sc4In_gen_4521_relaxed__1_relaxed.cif,-0.00038409978,-1.0336224242998738e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Sc4In_gen_4521_relaxed__1_relaxed.cif,-0.34648246,Y5Sc4In_gen_4521_relaxed__1,8.0,3.265986323710904
CrystalLLM-with-sg,formula_TmCd2In4Ag_gen_5006_relaxed__1_relaxed.cif,-0.0020270012,-1.2764156463724363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmCd2In4Ag_gen_5006_relaxed__1_relaxed.cif,-0.12879016,TmCd2In4Ag_gen_5006_relaxed__1,3.6666666666666665,2.1343747458109497
CrystalLLM-with-sg,formula_Zn2F5_gen_4478_relaxed__1_relaxed.cif,1.0016823,-2.116961994195999e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2F5_gen_4478_relaxed__1_relaxed.cif,-2.110199,Zn2F5_gen_4478_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Tm3CuRu_gen_9678_relaxed__1_relaxed.cif,-0.0006997213,-7.777274004726838e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3CuRu_gen_9678_relaxed__1_relaxed.cif,-0.35990572,Tm3CuRu_gen_9678_relaxed__1,5.6,2.0591260281974
CrystalLLM-with-sg,formula_Tm(TlSe)5_gen_1125_relaxed__1_relaxed.cif,1.0007448,-2.006997046887242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm(TlSe)5_gen_1125_relaxed__1_relaxed.cif,-1.0076727,Tm(TlSe)5_gen_1125_relaxed__1,3.0,1.8708286933869707
CrystalLLM-with-sg,formula_TlZnS_gen_2156_relaxed__1_relaxed.cif,1.0002828,-0.3382944582991975,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlZnS_gen_2156_relaxed__1_relaxed.cif,-0.61497235,TlZnS_gen_2156_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Zn9Ga5_gen_11250_relaxed__1_relaxed.cif,-0.0004991889,-0.5372269476396107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn9Ga5_gen_11250_relaxed__1_relaxed.cif,-0.002547294,Zn9Ga5_gen_11250_relaxed__1,6.846153846153846,1.0986812966989
CrystalLLM-with-sg,formula_Zn6Hg_gen_816_relaxed__1_relaxed.cif,-0.001148209,-2.82752296026506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn6Hg_gen_816_relaxed__1_relaxed.cif,0.009057716,Zn6Hg_gen_816_relaxed__1,4.857142857142857,2.9485382057928993
CrystalLLM-with-sg,formula_ZnIr5_gen_11981_relaxed__1_relaxed.cif,-0.00048056245,-1.5691131065070738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnIr5_gen_11981_relaxed__1_relaxed.cif,-0.10037822,ZnIr5_gen_11981_relaxed__1,8.0,2.449489742783178
CrystalLLM-with-sg,formula_YInPt2_gen_6755_relaxed__1_relaxed.cif,0.00048985705,-2.756672318689652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YInPt2_gen_6755_relaxed__1_relaxed.cif,-0.43715706,YInPt2_gen_6755_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_TlRh4Pb_gen_10990_relaxed__1_relaxed.cif,-0.0019240603,-1.2356254175466134e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlRh4Pb_gen_10990_relaxed__1_relaxed.cif,-0.013327643,TlRh4Pb_gen_10990_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Zr2ScTiN4_gen_1864_relaxed__1_relaxed.cif,-0.0018154755,-3.2941067513035693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2ScTiN4_gen_1864_relaxed__1_relaxed.cif,-1.7221305,Zr2ScTiN4_gen_1864_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Zn2In5GaAs8H_gen_9987_relaxed__1_relaxed.cif,0.99912894,-0.0501176780782102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2In5GaAs8H_gen_9987_relaxed__1_relaxed.cif,-0.093704745,Zn2In5GaAs8H_gen_9987_relaxed__1,3.7777777777777777,0.6285393610547089
CrystalLLM-with-sg,formula_ZrCl_gen_4504_relaxed__1_relaxed.cif,0.0015922226,-1.1377876928168815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrCl_gen_4504_relaxed__1_relaxed.cif,-1.8358376,ZrCl_gen_4504_relaxed__1,3.3333333333333335,1.3498971154211057
CrystalLLM-with-sg,formula_Y2Zr2SiGeC_gen_6076_relaxed__1_relaxed.cif,-9.523705e-05,-0.2621915718716317,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Zr2SiGeC_gen_6076_relaxed__1_relaxed.cif,-0.3655154,Y2Zr2SiGeC_gen_6076_relaxed__1,4.0,2.5634797778466227
CrystalLLM-with-sg,formula_Zn7Cu4Ir3_gen_5173_relaxed__1_relaxed.cif,-0.0011335611,-2.1697365908912394,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn7Cu4Ir3_gen_5173_relaxed__1_relaxed.cif,-0.18836506,Zn7Cu4Ir3_gen_5173_relaxed__1,9.25,1.5343293866268306
CrystalLLM-with-sg,formula_V2SiRu_gen_10530_relaxed__1_relaxed.cif,-0.0006907843,-4.4804613576531205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2SiRu_gen_10530_relaxed__1_relaxed.cif,0.03270462,V2SiRu_gen_10530_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Zn10Ga9_gen_2847_relaxed__1_relaxed.cif,-0.0004258603,-0.0428869732366021,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn10Ga9_gen_2847_relaxed__1_relaxed.cif,-0.015102506,Zn10Ga9_gen_2847_relaxed__1,7.444444444444445,1.2120791238484128
CrystalLLM-with-sg,formula_Tm2PbF8_gen_763_relaxed__1_relaxed.cif,0.0027048476,-0.8864643352647071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2PbF8_gen_763_relaxed__1_relaxed.cif,-3.690513,Tm2PbF8_gen_763_relaxed__1,2.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Y6TmMg_gen_1242_relaxed__1_relaxed.cif,-0.001594428,-3.2406737895635245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6TmMg_gen_1242_relaxed__1_relaxed.cif,0.29128984,Y6TmMg_gen_1242_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_VZn2Ni2Rh_gen_5714_relaxed__1_relaxed.cif,-3.009662e-05,-4.682761743624199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VZn2Ni2Rh_gen_5714_relaxed__1_relaxed.cif,0.016103193,VZn2Ni2Rh_gen_5714_relaxed__1,6.0,1.5275252316519468
CrystalLLM-with-sg,formula_Zr2ScH8_gen_4737_relaxed__1_relaxed.cif,-0.0007158518,-2.8086407283117287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2ScH8_gen_4737_relaxed__1_relaxed.cif,-0.65791744,Zr2ScH8_gen_4737_relaxed__1,5.0,1.632993161855452
CrystalLLM-with-sg,formula_YZrTa2Ru_gen_645_relaxed__1_relaxed.cif,-7.63759e-05,-0.3615894564147329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YZrTa2Ru_gen_645_relaxed__1_relaxed.cif,-0.2382642,YZrTa2Ru_gen_645_relaxed__1,5.5,4.092676385936225
CrystalLLM-with-sg,formula_ZnCrH5_gen_1933_relaxed__1_relaxed.cif,0.99446833,-0.1148969681125186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCrH5_gen_1933_relaxed__1_relaxed.cif,-0.07294891,ZnCrH5_gen_1933_relaxed__1,2.4,1.8903262505010432
CrystalLLM-with-sg,formula_Yb3CuPd2_gen_5345_relaxed__1_relaxed.cif,-0.0008315481,-1.2863033174060738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb3CuPd2_gen_5345_relaxed__1_relaxed.cif,-0.64388454,Yb3CuPd2_gen_5345_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Y3Ho2Tl5_gen_6428_relaxed__1_relaxed.cif,0.00017287582,-1.3495515658939112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Ho2Tl5_gen_6428_relaxed__1_relaxed.cif,-0.17902836,Y3Ho2Tl5_gen_6428_relaxed__1,5.714285714285714,2.1852940772540506
CrystalLLM-with-sg,formula_TlSn(PbCl4)2_gen_11202_relaxed__1_relaxed.cif,1.0017151,-5.004616792152915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSn(PbCl4)2_gen_11202_relaxed__1_relaxed.cif,-1.4418008,TlSn(PbCl4)2_gen_11202_relaxed__1,2.6666666666666665,1.972026594366539
CrystalLLM-with-sg,formula_Zn4Rh_gen_4609_relaxed__1_relaxed.cif,-0.001305066,-1.041605473780087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn4Rh_gen_4609_relaxed__1_relaxed.cif,-0.2879362,Zn4Rh_gen_4609_relaxed__1,7.6,0.4898979485566356
CrystalLLM-with-sg,formula_V3GaN_gen_2383_relaxed__1_relaxed.cif,-0.0011295043,-9.853839287581414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V3GaN_gen_2383_relaxed__1_relaxed.cif,-0.07035922,V3GaN_gen_2383_relaxed__1,4.5,2.598076211353316
CrystalLLM-with-sg,formula_Tm4Te3_gen_8635_relaxed__1_relaxed.cif,-0.00062103197,-1.382762026690493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4Te3_gen_8635_relaxed__1_relaxed.cif,-1.6919131,Tm4Te3_gen_8635_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Tm7Mg2Co_gen_4605_relaxed__1_relaxed.cif,-0.00092419237,-1.2701352939786132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm7Mg2Co_gen_4605_relaxed__1_relaxed.cif,-0.1980284,Tm7Mg2Co_gen_4605_relaxed__1,3.6,1.6248076809271923
CrystalLLM-with-sg,formula_Zr5Ru3_gen_9993_relaxed__1_relaxed.cif,0.00056857243,-1.407697924362698e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Ru3_gen_9993_relaxed__1_relaxed.cif,-0.5527576,Zr5Ru3_gen_9993_relaxed__1,6.4,1.4966629547095764
CrystalLLM-with-sg,formula_Tm4CoAsBr2_gen_6915_relaxed__1_relaxed.cif,0.99871814,-1.221591409914876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4CoAsBr2_gen_6915_relaxed__1_relaxed.cif,-1.6237723,Tm4CoAsBr2_gen_6915_relaxed__1,3.4,1.4966629547095767
CrystalLLM-with-sg,formula_Zr3ZnIn3_gen_5956_relaxed__1_relaxed.cif,7.044524e-06,-0.9300993856043784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3ZnIn3_gen_5956_relaxed__1_relaxed.cif,-0.2777774,Zr3ZnIn3_gen_5956_relaxed__1,5.5,3.095695936834452
CrystalLLM-with-sg,formula_ZnGa13Rh5Pb_gen_5560_relaxed__1_relaxed.cif,0.00053213164,-0.1266756789779168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnGa13Rh5Pb_gen_5560_relaxed__1_relaxed.cif,-0.012167573,ZnGa13Rh5Pb_gen_5560_relaxed__1,4.444444444444445,1.11665284679121
CrystalLLM-with-sg,formula_Zn2Pb_gen_4147_relaxed__1_relaxed.cif,-0.001879923,-6.736185563181394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Pb_gen_4147_relaxed__1_relaxed.cif,-0.0012278855,Zn2Pb_gen_4147_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Tm4As2Pb_gen_3995_relaxed__1_relaxed.cif,-0.0012678243,-9.808775119182144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4As2Pb_gen_3995_relaxed__1_relaxed.cif,-0.97979057,Tm4As2Pb_gen_3995_relaxed__1,4.0,1.3093073414159542
CrystalLLM-with-sg,formula_Y2Tl3BiTe6_gen_2560_relaxed__1_relaxed.cif,-0.00084167346,-0.5094333866601114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Tl3BiTe6_gen_2560_relaxed__1_relaxed.cif,-0.26446262,Y2Tl3BiTe6_gen_2560_relaxed__1,8.666666666666666,1.4907119849998598
CrystalLLM-with-sg,formula_Y(TmSe2)2_gen_10076_relaxed__1_relaxed.cif,-0.0012129173,-0.1745680533594509,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(TmSe2)2_gen_10076_relaxed__1_relaxed.cif,-1.8998175,Y(TmSe2)2_gen_10076_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YGaI4_gen_9715_relaxed__1_relaxed.cif,1.0000659,-1.0455715860684977e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YGaI4_gen_9715_relaxed__1_relaxed.cif,-1.2885468,YGaI4_gen_9715_relaxed__1,3.6666666666666665,1.699673171197595
CrystalLLM-with-sg,formula_YTiIr2_gen_8599_relaxed__1_relaxed.cif,-0.0007152781,-9.377219575675536e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTiIr2_gen_8599_relaxed__1_relaxed.cif,-0.9037068,YTiIr2_gen_8599_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_V2Si2Pt_gen_11236_relaxed__1_relaxed.cif,1.868233e-05,-7.086215026944493e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2Si2Pt_gen_11236_relaxed__1_relaxed.cif,-0.6105828,V2Si2Pt_gen_11236_relaxed__1,6.4,1.2
CrystalLLM-with-sg,formula_Tm3Al2In_gen_5585_relaxed__1_relaxed.cif,-0.00017435104,-1.4187905900683934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Al2In_gen_5585_relaxed__1_relaxed.cif,-0.43355942,Tm3Al2In_gen_5585_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_YTm2CdSb4_gen_5982_relaxed__1_relaxed.cif,-0.0011027679,-6.714106546110475e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTm2CdSb4_gen_5982_relaxed__1_relaxed.cif,-0.88636005,YTm2CdSb4_gen_5982_relaxed__1,5.75,0.9682458365518543
CrystalLLM-with-sg,formula_Y4TmMg5_gen_5868_relaxed__1_relaxed.cif,-0.0012498535,-4.5424627359048335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4TmMg5_gen_5868_relaxed__1_relaxed.cif,0.023808837,Y4TmMg5_gen_5868_relaxed__1,7.555555555555555,2.0608041101101566
CrystalLLM-with-sg,formula_Zn2SnGeO6_gen_7800_relaxed__1_relaxed.cif,0.99986136,-0.2136053602269227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2SnGeO6_gen_7800_relaxed__1_relaxed.cif,-1.4949374,Zn2SnGeO6_gen_7800_relaxed__1,2.45,1.1608186766243898
CrystalLLM-with-sg,formula_Zn2CuAu_gen_10854_relaxed__1_relaxed.cif,-0.00050128996,-2.4644971473894888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2CuAu_gen_10854_relaxed__1_relaxed.cif,-0.04506974,Zn2CuAu_gen_10854_relaxed__1,6.0,2.7386127875258306
CrystalLLM-with-sg,formula_V3Ag6O11_gen_1357_relaxed__1_relaxed.cif,0.998539,-0.6596421378614424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V3Ag6O11_gen_1357_relaxed__1_relaxed.cif,-1.6464053,V3Ag6O11_gen_1357_relaxed__1,2.2941176470588234,0.9557692240748189
CrystalLLM-with-sg,formula_Zn3Pd_gen_10183_relaxed__1_relaxed.cif,-0.00038656592,2.0591952421325515e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3Pd_gen_10183_relaxed__1_relaxed.cif,-0.33869755,Zn3Pd_gen_10183_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZrPPd_gen_6101_relaxed__1_relaxed.cif,-9.1109425e-05,-1.2864160212912864e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrPPd_gen_6101_relaxed__1_relaxed.cif,-1.1119351,ZrPPd_gen_6101_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Zr4Se3Br13_gen_2933_relaxed__1_relaxed.cif,0.999769,-0.0249212552979218,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4Se3Br13_gen_2933_relaxed__1_relaxed.cif,-1.7037903,Zr4Se3Br13_gen_2933_relaxed__1,3.4166666666666665,1.3202482931462383
CrystalLLM-with-sg,formula_Y6(SnPt)5_gen_2736_relaxed__1_relaxed.cif,0.00031727552,-1.8486706835026367,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6(SnPt)5_gen_2736_relaxed__1_relaxed.cif,-0.9231466,Y6(SnPt)5_gen_2736_relaxed__1,3.7777777777777777,0.9162456945817024
CrystalLLM-with-sg,formula_Yb2ZnH6_gen_4320_relaxed__1_relaxed.cif,0.00070643425,-14.7175655779054,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb2ZnH6_gen_4320_relaxed__1_relaxed.cif,-0.089346364,Yb2ZnH6_gen_4320_relaxed__1,6.666666666666667,2.8674417556808756
CrystalLLM-with-sg,formula_ZrTi(NbN2)2_gen_4109_relaxed__1_relaxed.cif,0.00029438734,-5.781002338013617,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTi(NbN2)2_gen_4109_relaxed__1_relaxed.cif,-1.1592178,ZrTi(NbN2)2_gen_4109_relaxed__1,4.666666666666667,0.4714045207910316
CrystalLLM-with-sg,formula_YbRhPb2_gen_8207_relaxed__1_relaxed.cif,0.00016731396,-0.2438355162848953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbRhPb2_gen_8207_relaxed__1_relaxed.cif,-0.41367108,YbRhPb2_gen_8207_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Y2ScCdN_gen_1442_relaxed__1_relaxed.cif,-0.0013838373,-0.8955511907166825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ScCdN_gen_1442_relaxed__1_relaxed.cif,-0.82764447,Y2ScCdN_gen_1442_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_Y3(InSe3)2_gen_4768_relaxed__1_relaxed.cif,1.0005567,-2.1997234748235264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3(InSe3)2_gen_4768_relaxed__1_relaxed.cif,-1.0283134,Y3(InSe3)2_gen_4768_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_ZrPbO3_gen_5221_relaxed__1_relaxed.cif,-0.004672829,-13.01020392226524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrPbO3_gen_5221_relaxed__1_relaxed.cif,-0.26221788,ZrPbO3_gen_5221_relaxed__1,5.0,6.3508529610858835
CrystalLLM-with-sg,formula_ZnGeBi6_gen_9277_relaxed__1_relaxed.cif,-0.0003580302,-0.2108910373095079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnGeBi6_gen_9277_relaxed__1_relaxed.cif,-0.019388527,ZnGeBi6_gen_9277_relaxed__1,3.142857142857143,1.3552618543578767
CrystalLLM-with-sg,formula_Y2Pd2Pb_gen_10525_relaxed__1_relaxed.cif,0.00034937635,-1.1046097901730617e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Pd2Pb_gen_10525_relaxed__1_relaxed.cif,-0.83102643,Y2Pd2Pb_gen_10525_relaxed__1,6.0,1.0954451150103321
CrystalLLM-with-sg,formula_Zr2Si2Rh_gen_8588_relaxed__1_relaxed.cif,0.0005812496,-4.3162412325192125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Si2Rh_gen_8588_relaxed__1_relaxed.cif,-0.5804676,Zr2Si2Rh_gen_8588_relaxed__1,4.4,3.1368774282716245
CrystalLLM-with-sg,formula_TlPtBr3_gen_7690_relaxed__1_relaxed.cif,0.00012980774,-0.40661113449149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlPtBr3_gen_7690_relaxed__1_relaxed.cif,-0.61049974,TlPtBr3_gen_7690_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_VAs_gen_10955_relaxed__1_relaxed.cif,-0.0007118806,-2.288555773691571e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VAs_gen_10955_relaxed__1_relaxed.cif,-0.4979632,VAs_gen_10955_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y5Se(IO2)2_gen_2943_relaxed__1_relaxed.cif,1.0004396,-0.6293613007480019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Se(IO2)2_gen_2943_relaxed__1_relaxed.cif,-2.7770255,Y5Se(IO2)2_gen_2943_relaxed__1,3.4285714285714284,1.3997084244475304
CrystalLLM-with-sg,formula_VHg2WO8_gen_2087_relaxed__1_relaxed.cif,0.9996704,-0.5322630329443083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VHg2WO8_gen_2087_relaxed__1_relaxed.cif,-1.6749166,VHg2WO8_gen_2087_relaxed__1,1.7272727272727273,1.0523488093445659
CrystalLLM-with-sg,formula_V3ReMo4_gen_707_relaxed__1_relaxed.cif,-0.0012926422,-2.1326736165755937,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V3ReMo4_gen_707_relaxed__1_relaxed.cif,-0.12152389,V3ReMo4_gen_707_relaxed__1,6.4,1.2
CrystalLLM-with-sg,formula_Y3(ScGe)4_gen_4146_relaxed__1_relaxed.cif,-0.00089870766,-5.7542249712727466e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3(ScGe)4_gen_4146_relaxed__1_relaxed.cif,-0.78974617,Y3(ScGe)4_gen_4146_relaxed__1,5.2,3.4292856398964493
CrystalLLM-with-sg,formula_W2Se3O7_gen_4584_relaxed__1_relaxed.cif,0.9991344,-0.5618256979919869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_W2Se3O7_gen_4584_relaxed__1_relaxed.cif,-1.3340552,W2Se3O7_gen_4584_relaxed__1,1.9,1.1357816691600549
CrystalLLM-with-sg,formula_ZnRu2_gen_11880_relaxed__1_relaxed.cif,-0.00074750185,-1.1654622872718363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnRu2_gen_11880_relaxed__1_relaxed.cif,0.009309977,ZnRu2_gen_11880_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_ZnInF6_gen_9816_relaxed__1_relaxed.cif,1.0009817,-4.514127749948452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnInF6_gen_9816_relaxed__1_relaxed.cif,-1.7518743,ZnInF6_gen_9816_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Y2CuRh_gen_1363_relaxed__1_relaxed.cif,-0.00012369826,-1.0335235582300129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2CuRh_gen_1363_relaxed__1_relaxed.cif,-0.570988,Y2CuRh_gen_1363_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zr11TiH8_gen_6723_relaxed__1_relaxed.cif,-0.0014409646,-0.0341963563570984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr11TiH8_gen_6723_relaxed__1_relaxed.cif,-0.5310123,Zr11TiH8_gen_6723_relaxed__1,3.375,1.165922381636102
CrystalLLM-with-sg,formula_Y2SnRu_gen_6347_relaxed__1_relaxed.cif,-3.835559e-05,-3.2761120095715515,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2SnRu_gen_6347_relaxed__1_relaxed.cif,-0.4056689,Y2SnRu_gen_6347_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Y2InCu2_gen_9250_relaxed__1_relaxed.cif,0.00012604892,-3.036207263614086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2InCu2_gen_9250_relaxed__1_relaxed.cif,-0.39141214,Y2InCu2_gen_9250_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Y3HoEr2Mg_gen_1949_relaxed__1_relaxed.cif,-0.0018075146,-1.4847544063809974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3HoEr2Mg_gen_1949_relaxed__1_relaxed.cif,0.0053350776,Y3HoEr2Mg_gen_1949_relaxed__1,11.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Zr5Ti_gen_6989_relaxed__1_relaxed.cif,-0.00062580034,-3.89311221457423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Ti_gen_6989_relaxed__1_relaxed.cif,1.3993684,Zr5Ti_gen_6989_relaxed__1,4.25,1.3919410907075054
CrystalLLM-with-sg,formula_Zn2InGa2_gen_3721_relaxed__1_relaxed.cif,-0.0013812147,-0.6452334458963356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2InGa2_gen_3721_relaxed__1_relaxed.cif,0.034702837,Zn2InGa2_gen_3721_relaxed__1,6.8,2.4
CrystalLLM-with-sg,formula_Tm(Re2Si)2_gen_2050_relaxed__1_relaxed.cif,-0.0013302043,-0.9304811592390734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm(Re2Si)2_gen_2050_relaxed__1_relaxed.cif,-0.36114752,Tm(Re2Si)2_gen_2050_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_Tm6SiP3S2_gen_2827_relaxed__1_relaxed.cif,-0.0021568574,-1.731262201754046e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6SiP3S2_gen_2827_relaxed__1_relaxed.cif,-1.8728323,Tm6SiP3S2_gen_2827_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZnOsRh2_gen_7733_relaxed__1_relaxed.cif,-0.0012263767,-3.6713007786664655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnOsRh2_gen_7733_relaxed__1_relaxed.cif,0.2532393,ZnOsRh2_gen_7733_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_ZnCdAsH_gen_5377_relaxed__1_relaxed.cif,0.9951582,-9.693126827229296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCdAsH_gen_5377_relaxed__1_relaxed.cif,-0.07846094,ZnCdAsH_gen_5377_relaxed__1,1.75,0.82915619758885
CrystalLLM-with-sg,formula_TmAu3_gen_5512_relaxed__1_relaxed.cif,6.111711e-05,-0.263965837704683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmAu3_gen_5512_relaxed__1_relaxed.cif,-0.7196231,TmAu3_gen_5512_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tm4Tl5Ni2_gen_755_relaxed__1_relaxed.cif,-0.0017959774,-0.8492064877724662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4Tl5Ni2_gen_755_relaxed__1_relaxed.cif,-0.39160854,Tm4Tl5Ni2_gen_755_relaxed__1,3.4,2.4979991993593593
CrystalLLM-with-sg,formula_Y6In2Ge_gen_2002_relaxed__1_relaxed.cif,-0.00041604042,-5.727493101567793e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6In2Ge_gen_2002_relaxed__1_relaxed.cif,-0.50586855,Y6In2Ge_gen_2002_relaxed__1,5.666666666666667,2.748737083745107
CrystalLLM-with-sg,formula_ZrTi_gen_10773_relaxed__1_relaxed.cif,-2.4281442e-05,-2.059973154609451,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTi_gen_10773_relaxed__1_relaxed.cif,0.030898139,ZrTi_gen_10773_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_TlIn3Hg2_gen_60_relaxed__1_relaxed.cif,-0.0003433153,-1.0313020701479263,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlIn3Hg2_gen_60_relaxed__1_relaxed.cif,0.024464384,TlIn3Hg2_gen_60_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y4CN3_gen_10496_relaxed__1_relaxed.cif,-0.0017183572,-4.700038525169419,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4CN3_gen_10496_relaxed__1_relaxed.cif,1.0588342,Y4CN3_gen_10496_relaxed__1,6.6,2.244994432064365
CrystalLLM-with-sg,formula_YBrO4F_gen_9206_relaxed__1_relaxed.cif,1.0002314,-0.192695923700039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YBrO4F_gen_9206_relaxed__1_relaxed.cif,-1.8799342,YBrO4F_gen_9206_relaxed__1,1.8125,1.1301963325015703
CrystalLLM-with-sg,formula_Zn4Ga2Ag_gen_5513_relaxed__1_relaxed.cif,0.00052504987,-0.345334260738187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn4Ga2Ag_gen_5513_relaxed__1_relaxed.cif,-0.047698766,Zn4Ga2Ag_gen_5513_relaxed__1,8.0,0.7559289460184544
CrystalLLM-with-sg,formula_Y2Ag3Hg2_gen_4333_relaxed__1_relaxed.cif,-0.00049017,-0.8179675056697323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ag3Hg2_gen_4333_relaxed__1_relaxed.cif,-0.29652196,Y2Ag3Hg2_gen_4333_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ZnIn2Au5_gen_2699_relaxed__1_relaxed.cif,-9.182841e-06,-0.0989605471080577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnIn2Au5_gen_2699_relaxed__1_relaxed.cif,-0.13968241,ZnIn2Au5_gen_2699_relaxed__1,5.8,2.08806130178211
CrystalLLM-with-sg,formula_Tm4TeAuSe2_gen_10719_relaxed__1_relaxed.cif,0.0007838495,-8.00717608368508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4TeAuSe2_gen_10719_relaxed__1_relaxed.cif,-1.4789013,Tm4TeAuSe2_gen_10719_relaxed__1,4.25,1.8540496217739157
CrystalLLM-with-sg,formula_Tm2AgIr_gen_86_relaxed__1_relaxed.cif,0.44884035,-17.703463187696645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2AgIr_gen_86_relaxed__1_relaxed.cif,-0.31290293,Tm2AgIr_gen_86_relaxed__1,4.0,4.546060565661952
CrystalLLM-with-sg,formula_Tm2Ga2Ru_gen_6641_relaxed__1_relaxed.cif,-0.0014019608,-3.267120341426813,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Ga2Ru_gen_6641_relaxed__1_relaxed.cif,-0.6267058,Tm2Ga2Ru_gen_6641_relaxed__1,5.2,0.7483314773547882
CrystalLLM-with-sg,formula_ZrBeSi_gen_9641_relaxed__1_relaxed.cif,0.0010080636,-2.234501042762965e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrBeSi_gen_9641_relaxed__1_relaxed.cif,-0.6993004,ZrBeSi_gen_9641_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Zn3Cu2Au_gen_2158_relaxed__1_relaxed.cif,0.00097636133,-1.6681482448437697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3Cu2Au_gen_2158_relaxed__1_relaxed.cif,0.02669783,Zn3Cu2Au_gen_2158_relaxed__1,6.285714285714286,2.1189138534559038
CrystalLLM-with-sg,formula_V6Ga3Re_gen_1241_relaxed__1_relaxed.cif,-0.00067457184,-0.0735270146264978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V6Ga3Re_gen_1241_relaxed__1_relaxed.cif,-0.24117854,V6Ga3Re_gen_1241_relaxed__1,7.166666666666667,1.4624940645653537
CrystalLLM-with-sg,formula_TlPtPb2_gen_3380_relaxed__1_relaxed.cif,0.00014273077,-1.422924477095614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlPtPb2_gen_3380_relaxed__1_relaxed.cif,0.13368246,TlPtPb2_gen_3380_relaxed__1,5.5,2.179449471770337
CrystalLLM-with-sg,formula_Y5(CI)2_gen_11716_relaxed__1_relaxed.cif,1.0111568,-18.519153230563848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5(CI)2_gen_11716_relaxed__1_relaxed.cif,-1.5689045,Y5(CI)2_gen_11716_relaxed__1,2.6666666666666665,0.9428090415820632
CrystalLLM-with-sg,formula_Y6Si2Te3C_gen_2977_relaxed__1_relaxed.cif,1.0006661,-7.495819142124371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6Si2Te3C_gen_2977_relaxed__1_relaxed.cif,-0.2197317,Y6Si2Te3C_gen_2977_relaxed__1,1.6363636363636365,0.8813963377120597
CrystalLLM-with-sg,formula_Zn2Pd3_gen_3497_relaxed__1_relaxed.cif,-3.806129e-05,-0.0405656866374653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Pd3_gen_3497_relaxed__1_relaxed.cif,-0.46646726,Zn2Pd3_gen_3497_relaxed__1,8.357142857142858,2.191123092882567
CrystalLLM-with-sg,formula_Y5(ErHg)2_gen_11785_relaxed__1_relaxed.cif,-0.0023193583,-1.323557510654156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5(ErHg)2_gen_11785_relaxed__1_relaxed.cif,-0.25418144,Y5(ErHg)2_gen_11785_relaxed__1,6.25,1.299038105676658
CrystalLLM-with-sg,formula_ZnHF4_gen_9056_relaxed__1_relaxed.cif,1.0013331,-3.629696918922221e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnHF4_gen_9056_relaxed__1_relaxed.cif,-1.9767476,ZnHF4_gen_9056_relaxed__1,2.3333333333333335,1.7950549357115015
CrystalLLM-with-sg,formula_YbSnAu_gen_7810_relaxed__1_relaxed.cif,0.00010256842,-2.5385730252744305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbSnAu_gen_7810_relaxed__1_relaxed.cif,-0.73447156,YbSnAu_gen_7810_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZrSb2_gen_5001_relaxed__1_relaxed.cif,-0.0007875003,-1.8092776352611948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrSb2_gen_5001_relaxed__1_relaxed.cif,-0.64151603,ZrSb2_gen_5001_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_ZnH2Ir_gen_10384_relaxed__1_relaxed.cif,-0.0036964566,-1.8051933642966072e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnH2Ir_gen_10384_relaxed__1_relaxed.cif,-0.19103935,ZnH2Ir_gen_10384_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Y8NiTe4P3_gen_10661_relaxed__1_relaxed.cif,0.0013739131,-2.598105146373853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y8NiTe4P3_gen_10661_relaxed__1_relaxed.cif,-0.06384057,Y8NiTe4P3_gen_10661_relaxed__1,3.8333333333333335,0.8975274678557507
CrystalLLM-with-sg,formula_Zn3Ni2Pt_gen_2405_relaxed__1_relaxed.cif,5.9828162e-05,-0.16376419777848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3Ni2Pt_gen_2405_relaxed__1_relaxed.cif,-0.31020063,Zn3Ni2Pt_gen_2405_relaxed__1,8.666666666666666,1.4907119849998596
CrystalLLM-with-sg,formula_YCd4Pd5_gen_5830_relaxed__1_relaxed.cif,-0.001405336,-0.9637621213550128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YCd4Pd5_gen_5830_relaxed__1_relaxed.cif,-0.45976925,YCd4Pd5_gen_5830_relaxed__1,5.25,4.085033659592048
CrystalLLM-with-sg,formula_ZnAgPd2_gen_10295_relaxed__1_relaxed.cif,-0.00013349205,-3.143236570116022e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnAgPd2_gen_10295_relaxed__1_relaxed.cif,-0.35913146,ZnAgPd2_gen_10295_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_YRu2PbO8_gen_36_relaxed__1_relaxed.cif,-0.0014514886,-2.8443103847896203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YRu2PbO8_gen_36_relaxed__1_relaxed.cif,-2.0494123,YRu2PbO8_gen_36_relaxed__1,3.4285714285714284,1.6781914463529615
CrystalLLM-with-sg,formula_Tm2Sc5Ge4_gen_4390_relaxed__1_relaxed.cif,-0.0005015582,-0.8859578689870818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Sc5Ge4_gen_4390_relaxed__1_relaxed.cif,-0.6280699,Tm2Sc5Ge4_gen_4390_relaxed__1,3.857142857142857,1.7261494247992246
CrystalLLM-with-sg,formula_Tm2AlIn_gen_3124_relaxed__1_relaxed.cif,0.0006494187,-3.776464448492909,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2AlIn_gen_3124_relaxed__1_relaxed.cif,0.47579464,Tm2AlIn_gen_3124_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_Tm2Se_gen_7714_relaxed__1_relaxed.cif,-0.00038093328,2.8316292683534304e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Se_gen_7714_relaxed__1_relaxed.cif,-1.3005946,Tm2Se_gen_7714_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_TmMgZr_gen_4314_relaxed__1_relaxed.cif,-0.00017333776,-2.1449873297556232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmMgZr_gen_4314_relaxed__1_relaxed.cif,0.11245626,TmMgZr_gen_4314_relaxed__1,7.0,1.4142135623730951
CrystalLLM-with-sg,formula_Yb2Ni3Sb_gen_8079_relaxed__1_relaxed.cif,0.00074768066,-0.7110209367044503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb2Ni3Sb_gen_8079_relaxed__1_relaxed.cif,-0.66749954,Yb2Ni3Sb_gen_8079_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Y2GaNi3_gen_10482_relaxed__1_relaxed.cif,-0.0008800253,-1.416503510247047e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2GaNi3_gen_10482_relaxed__1_relaxed.cif,-0.3084495,Y2GaNi3_gen_10482_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_TmTe_gen_7181_relaxed__1_relaxed.cif,0.0020090863,2.113952001476995e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmTe_gen_7181_relaxed__1_relaxed.cif,-1.0900185,TmTe_gen_7181_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Tm2GaCu2_gen_6889_relaxed__1_relaxed.cif,-0.0010085776,-0.4012604828705114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2GaCu2_gen_6889_relaxed__1_relaxed.cif,-0.4868767,Tm2GaCu2_gen_6889_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Zr6InPt_gen_1592_relaxed__1_relaxed.cif,-0.0008625686,6.14248607664627e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr6InPt_gen_1592_relaxed__1_relaxed.cif,-0.4111764,Zr6InPt_gen_1592_relaxed__1,4.5,4.330127018922194
CrystalLLM-with-sg,formula_Zn5Au7_gen_6944_relaxed__1_relaxed.cif,-0.0010920838,-0.4667681815955981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn5Au7_gen_6944_relaxed__1_relaxed.cif,-0.15049526,Zn5Au7_gen_6944_relaxed__1,9.6,0.6633249580710799
CrystalLLM-with-sg,formula_Y2Al_gen_1252_relaxed__1_relaxed.cif,-0.0008577965,-3.056180922293892,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Al_gen_1252_relaxed__1_relaxed.cif,-0.25998694,Y2Al_gen_1252_relaxed__1,4.222222222222222,2.042752923427804
CrystalLLM-with-sg,formula_Zn2OsRhW2_gen_174_relaxed__1_relaxed.cif,-0.00031598657,-1.7319320109776544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2OsRhW2_gen_174_relaxed__1_relaxed.cif,-0.10489482,Zn2OsRhW2_gen_174_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zr2ZnAu_gen_2971_relaxed__1_relaxed.cif,0.0017879829,-1.1907702440474723,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2ZnAu_gen_2971_relaxed__1_relaxed.cif,-0.44216684,Zr2ZnAu_gen_2971_relaxed__1,7.2,0.39999999999999997
CrystalLLM-with-sg,formula_YMn4(NiO4)3_gen_5244_relaxed__1_relaxed.cif,-0.0013247393,-2.643505689727897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMn4(NiO4)3_gen_5244_relaxed__1_relaxed.cif,-1.4196376,YMn4(NiO4)3_gen_5244_relaxed__1,3.75,2.021756661915573
CrystalLLM-with-sg,formula_Y2Al2In_gen_4055_relaxed__1_relaxed.cif,2.719462e-05,4.6972200633398496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Al2In_gen_4055_relaxed__1_relaxed.cif,-0.50591314,Y2Al2In_gen_4055_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_Y3Br_gen_7830_relaxed__1_relaxed.cif,-0.0017523319,-0.4266117595198156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Br_gen_7830_relaxed__1_relaxed.cif,-0.6151632,Y3Br_gen_7830_relaxed__1,7.5,2.598076211353316
CrystalLLM-with-sg,formula_Tm2ZnPd2_gen_6017_relaxed__1_relaxed.cif,8.2060695e-05,-1.0861831419397152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2ZnPd2_gen_6017_relaxed__1_relaxed.cif,-0.8142983,Tm2ZnPd2_gen_6017_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Zn2CdSb_gen_5067_relaxed__1_relaxed.cif,0.00014854223,-0.4889358667309118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2CdSb_gen_5067_relaxed__1_relaxed.cif,-0.019116968,Zn2CdSb_gen_5067_relaxed__1,5.5,0.5
CrystalLLM-with-sg,formula_Y2LuSc_gen_1973_relaxed__1_relaxed.cif,-0.0010406822,-1.5461325129496404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2LuSc_gen_1973_relaxed__1_relaxed.cif,-0.0039482415,Y2LuSc_gen_1973_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zr3H7_gen_3510_relaxed__1_relaxed.cif,-0.0005940497,-8.362020841249349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3H7_gen_3510_relaxed__1_relaxed.cif,-0.5162101,Zr3H7_gen_3510_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zr4FeNi_gen_199_relaxed__1_relaxed.cif,-0.00016978383,-1.288281980087883e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4FeNi_gen_199_relaxed__1_relaxed.cif,-0.23863181,Zr4FeNi_gen_199_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_Zr2AlNi2_gen_1461_relaxed__1_relaxed.cif,0.00061329454,-1.1858750606649957,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2AlNi2_gen_1461_relaxed__1_relaxed.cif,-0.5639963,Zr2AlNi2_gen_1461_relaxed__1,6.0,1.0954451150103321
CrystalLLM-with-sg,formula_Zr5Zn2_gen_860_relaxed__1_relaxed.cif,1.6178936e-05,-1.0366610546570089e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Zn2_gen_860_relaxed__1_relaxed.cif,-0.05860506,Zr5Zn2_gen_860_relaxed__1,11.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_YbInIr_gen_11152_relaxed__1_relaxed.cif,-0.00061811134,-1.5120596394875665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbInIr_gen_11152_relaxed__1_relaxed.cif,-0.37563723,YbInIr_gen_11152_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Tm(InCu)2_gen_8715_relaxed__1_relaxed.cif,-0.00049775466,-0.3213738932811278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm(InCu)2_gen_8715_relaxed__1_relaxed.cif,-0.30869356,Tm(InCu)2_gen_8715_relaxed__1,6.4,1.3564659966250536
CrystalLLM-with-sg,formula_Tm(AlPt)2_gen_9664_relaxed__1_relaxed.cif,8.184463e-05,-0.7211654455007936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm(AlPt)2_gen_9664_relaxed__1_relaxed.cif,-0.95016265,Tm(AlPt)2_gen_9664_relaxed__1,4.142857142857143,1.8070158058105026
CrystalLLM-with-sg,formula_Zr2SnH_gen_8264_relaxed__1_relaxed.cif,0.00021346658,-0.0328851230432008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2SnH_gen_8264_relaxed__1_relaxed.cif,-0.60652614,Zr2SnH_gen_8264_relaxed__1,4.111111111111111,2.4919623880006445
CrystalLLM-with-sg,formula_Zr3Cl7_gen_5150_relaxed__1_relaxed.cif,0.60279167,-0.051810969455016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr3Cl7_gen_5150_relaxed__1_relaxed.cif,-2.105794,Zr3Cl7_gen_5150_relaxed__1,3.2,1.3266499161421599
CrystalLLM-with-sg,formula_ZnCdGa_gen_10153_relaxed__1_relaxed.cif,-1.6156584e-05,-0.2493440069694736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCdGa_gen_10153_relaxed__1_relaxed.cif,0.002908647,ZnCdGa_gen_10153_relaxed__1,5.0,0.816496580927726
CrystalLLM-with-sg,formula_Y3Ga4Au11_gen_2922_relaxed__1_relaxed.cif,-0.00021005422,-0.3530033494820198,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Ga4Au11_gen_2922_relaxed__1_relaxed.cif,-0.5670637,Y3Ga4Au11_gen_2922_relaxed__1,5.705882352941177,2.606884683077687
CrystalLLM-with-sg,formula_Zr2MnRh_gen_2182_relaxed__1_relaxed.cif,-0.00063427165,-6.73244518813283e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2MnRh_gen_2182_relaxed__1_relaxed.cif,-0.4781271,Zr2MnRh_gen_2182_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ZnInAg_gen_1317_relaxed__1_relaxed.cif,-0.0011709258,-0.4227974530904101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnInAg_gen_1317_relaxed__1_relaxed.cif,0.017577246,ZnInAg_gen_1317_relaxed__1,7.0,3.7416573867739413
CrystalLLM-with-sg,formula_TlICl2_gen_5178_relaxed__1_relaxed.cif,0.9999393,-1.4209798863399752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlICl2_gen_5178_relaxed__1_relaxed.cif,-0.8471396,TlICl2_gen_5178_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Y3PdN_gen_10146_relaxed__1_relaxed.cif,0.00043202937,-1.9454511543907955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3PdN_gen_10146_relaxed__1_relaxed.cif,-0.92292786,Y3PdN_gen_10146_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Zr2Cu2S5_gen_6310_relaxed__1_relaxed.cif,1.0018756,-0.6306225936729841,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Cu2S5_gen_6310_relaxed__1_relaxed.cif,-1.3657479,Zr2Cu2S5_gen_6310_relaxed__1,3.2,1.3266499161421599
CrystalLLM-with-sg,formula_Zr2Cu2Hg_gen_7519_relaxed__1_relaxed.cif,-0.0013638362,-0.4211785502879742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Cu2Hg_gen_7519_relaxed__1_relaxed.cif,-0.21023458,Zr2Cu2Hg_gen_7519_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_Y8Hg3Ru_gen_1602_relaxed__1_relaxed.cif,-0.00089675933,-0.0105928955706023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y8Hg3Ru_gen_1602_relaxed__1_relaxed.cif,-0.40034574,Y8Hg3Ru_gen_1602_relaxed__1,4.5,2.29128784747792
CrystalLLM-with-sg,formula_Zn(CuAg)2_gen_6275_relaxed__1_relaxed.cif,0.00020933524,-5.8354343317292144e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn(CuAg)2_gen_6275_relaxed__1_relaxed.cif,-0.006167367,Zn(CuAg)2_gen_6275_relaxed__1,11.222222222222221,0.41573970964154905
CrystalLLM-with-sg,formula_Y2CuAu_gen_10924_relaxed__1_relaxed.cif,-0.00094588473,-7.201966042284163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2CuAu_gen_10924_relaxed__1_relaxed.cif,-0.5686775,Y2CuAu_gen_10924_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Tm2MgSnC_gen_10182_relaxed__1_relaxed.cif,0.0017572492,-5.3919294516052085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2MgSnC_gen_10182_relaxed__1_relaxed.cif,0.7697488,Tm2MgSnC_gen_10182_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Y4(AlGe)5_gen_11732_relaxed__1_relaxed.cif,-0.00010744482,-4.261323075582809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4(AlGe)5_gen_11732_relaxed__1_relaxed.cif,-0.24893142,Y4(AlGe)5_gen_11732_relaxed__1,3.6,1.781385228784985
CrystalLLM-with-sg,formula_Zr6ZnRh_gen_6970_relaxed__1_relaxed.cif,-0.0002307035,-1.3847568261368506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr6ZnRh_gen_6970_relaxed__1_relaxed.cif,-0.5393321,Zr6ZnRh_gen_6970_relaxed__1,7.857142857142857,2.4743582965269675
CrystalLLM-with-sg,formula_Tm2PSe_gen_5125_relaxed__1_relaxed.cif,0.001791548,-1.4205006173905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2PSe_gen_5125_relaxed__1_relaxed.cif,-1.7076784,Tm2PSe_gen_5125_relaxed__1,3.5,1.118033988749895
CrystalLLM-with-sg,formula_Tm4In5Pt2_gen_3632_relaxed__1_relaxed.cif,0.0009682812,-0.7849117303624246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4In5Pt2_gen_3632_relaxed__1_relaxed.cif,-0.8631171,Tm4In5Pt2_gen_3632_relaxed__1,5.111111111111111,1.852592444503674
CrystalLLM-with-sg,formula_Y2SnTe4_gen_4013_relaxed__1_relaxed.cif,-0.00022018701,-8.145982770723439e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2SnTe4_gen_4013_relaxed__1_relaxed.cif,-1.0205455,Y2SnTe4_gen_4013_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Tm3Al2Ag_gen_3152_relaxed__1_relaxed.cif,0.0005976334,-5.3656693286308366e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Al2Ag_gen_3152_relaxed__1_relaxed.cif,-0.39018905,Tm3Al2Ag_gen_3152_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_YbMg3_gen_8084_relaxed__1_relaxed.cif,0.00016576052,-7.923480433857999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbMg3_gen_8084_relaxed__1_relaxed.cif,-0.028378978,YbMg3_gen_8084_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_YbMgRh_gen_1787_relaxed__1_relaxed.cif,-0.0006626174,-3.524324588391812,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbMgRh_gen_1787_relaxed__1_relaxed.cif,-0.39219934,YbMgRh_gen_1787_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_ZnCu2AgHg_gen_1759_relaxed__1_relaxed.cif,-0.0004022494,-8.094309639279267e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu2AgHg_gen_1759_relaxed__1_relaxed.cif,-0.011959523,ZnCu2AgHg_gen_1759_relaxed__1,8.666666666666666,0.9428090415820634
CrystalLLM-with-sg,formula_TlNi2IrCl8_gen_5259_relaxed__1_relaxed.cif,0.00062792003,-0.0338338150751179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlNi2IrCl8_gen_5259_relaxed__1_relaxed.cif,-0.8841405,TlNi2IrCl8_gen_5259_relaxed__1,2.5714285714285716,0.9035079029052513
CrystalLLM-with-sg,formula_YbSiNiC_gen_9279_relaxed__1_relaxed.cif,-6.467104e-05,-8.57139503687233e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbSiNiC_gen_9279_relaxed__1_relaxed.cif,-0.26407275,YbSiNiC_gen_9279_relaxed__1,2.75,1.7853571071357126
CrystalLLM-with-sg,formula_Zr2ScTl3_gen_10997_relaxed__1_relaxed.cif,-0.00038875267,-3.052479560370992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2ScTl3_gen_10997_relaxed__1_relaxed.cif,0.0944137,Zr2ScTl3_gen_10997_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zn2Sn3Ir_gen_3029_relaxed__1_relaxed.cif,-0.00013935938,-8.828437656872698e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Sn3Ir_gen_3029_relaxed__1_relaxed.cif,-0.30143481,Zn2Sn3Ir_gen_3029_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_YHoOs4_gen_7999_relaxed__1_relaxed.cif,-0.0014412366,-2.4153194927947768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoOs4_gen_7999_relaxed__1_relaxed.cif,0.7985536,YHoOs4_gen_7999_relaxed__1,3.0,3.774917217635375
CrystalLLM-with-sg,formula_Y(Ho3Pd)2_gen_9958_relaxed__1_relaxed.cif,-0.00043171644,-5.8246812525756664e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(Ho3Pd)2_gen_9958_relaxed__1_relaxed.cif,-0.32545966,Y(Ho3Pd)2_gen_9958_relaxed__1,8.666666666666666,3.590109871423003
CrystalLLM-with-sg,formula_TmTl2BiTe4_gen_452_relaxed__1_relaxed.cif,0.9961829,-0.5732410629608811,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmTl2BiTe4_gen_452_relaxed__1_relaxed.cif,-1.0084996,TmTl2BiTe4_gen_452_relaxed__1,3.7777777777777777,1.617802197617893
CrystalLLM-with-sg,formula_Y4MnS7_gen_3618_relaxed__1_relaxed.cif,0.003670171,-1.363581111141949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4MnS7_gen_3618_relaxed__1_relaxed.cif,-1.6787934,Y4MnS7_gen_3618_relaxed__1,3.7777777777777777,1.617802197617893
CrystalLLM-with-sg,formula_Tm8SiSb3Te4_gen_3826_relaxed__1_relaxed.cif,5.6013465e-05,6.78740944165944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm8SiSb3Te4_gen_3826_relaxed__1_relaxed.cif,-0.44812015,Tm8SiSb3Te4_gen_3826_relaxed__1,5.333333333333333,1.3743685418725535
CrystalLLM-with-sg,formula_Zn4(AgPt)3_gen_2028_relaxed__1_relaxed.cif,7.041916e-05,-0.4494336528898085,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn4(AgPt)3_gen_2028_relaxed__1_relaxed.cif,-0.25948876,Zn4(AgPt)3_gen_2028_relaxed__1,11.333333333333334,0.9428090415820634
CrystalLLM-with-sg,formula_Y2ZnAu_gen_8604_relaxed__1_relaxed.cif,-0.001450818,-5.3723429665063984e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ZnAu_gen_8604_relaxed__1_relaxed.cif,-0.63263655,Y2ZnAu_gen_8604_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ZnHg2Cl3_gen_10425_relaxed__1_relaxed.cif,1.0006579,-0.5288571961558639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnHg2Cl3_gen_10425_relaxed__1_relaxed.cif,-1.1405287,ZnHg2Cl3_gen_10425_relaxed__1,2.0,1.2792042981336627
CrystalLLM-with-sg,formula_ZrAsRu2_gen_10481_relaxed__1_relaxed.cif,-0.0010781363,-1.7259840322677606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrAsRu2_gen_10481_relaxed__1_relaxed.cif,-0.52552664,ZrAsRu2_gen_10481_relaxed__1,6.25,1.7853571071357126
CrystalLLM-with-sg,formula_ZrTiRhC_gen_5105_relaxed__1_relaxed.cif,-0.00056517497,-7.661841864827019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTiRhC_gen_5105_relaxed__1_relaxed.cif,-0.53024423,ZrTiRhC_gen_5105_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_VCoPt_gen_11468_relaxed__1_relaxed.cif,-0.0012571886,-1.041488402277632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VCoPt_gen_11468_relaxed__1_relaxed.cif,-0.3503602,VCoPt_gen_11468_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_YRh3C_gen_11418_relaxed__1_relaxed.cif,-0.0014287308,-9.311437719281297e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YRh3C_gen_11418_relaxed__1_relaxed.cif,-0.47899425,YRh3C_gen_11418_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_TmAgTe2_gen_6086_relaxed__1_relaxed.cif,0.9993663,-2.9492526485684344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmAgTe2_gen_6086_relaxed__1_relaxed.cif,-1.0160165,TmAgTe2_gen_6086_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ZnGe3Os_gen_5042_relaxed__1_relaxed.cif,0.00029353797,-1.0489772291657873e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnGe3Os_gen_5042_relaxed__1_relaxed.cif,-0.065174535,ZnGe3Os_gen_5042_relaxed__1,5.2,1.6
CrystalLLM-with-sg,formula_YAg4_gen_11029_relaxed__1_relaxed.cif,-0.0005632527,-1.3003520720376028e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAg4_gen_11029_relaxed__1_relaxed.cif,-0.22202411,YAg4_gen_11029_relaxed__1,10.4,0.7999999999999999
CrystalLLM-with-sg,formula_Zr5ScSn2_gen_4981_relaxed__1_relaxed.cif,0.00082492456,-3.9384201163045103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5ScSn2_gen_4981_relaxed__1_relaxed.cif,1.4966958,Zr5ScSn2_gen_4981_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Tm2MgRu_gen_3965_relaxed__1_relaxed.cif,-0.000685554,-9.318143958033309e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2MgRu_gen_3965_relaxed__1_relaxed.cif,-0.34654862,Tm2MgRu_gen_3965_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Y2NiSnH_gen_10745_relaxed__1_relaxed.cif,-4.39696e-05,-2.128920020560951e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2NiSnH_gen_10745_relaxed__1_relaxed.cif,-0.72465897,Y2NiSnH_gen_10745_relaxed__1,2.2,0.9797958971132713
CrystalLLM-with-sg,formula_Zn2As_gen_9682_relaxed__1_relaxed.cif,-0.0012466423,-3.327501665750529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2As_gen_9682_relaxed__1_relaxed.cif,0.0427756,Zn2As_gen_9682_relaxed__1,3.2,0.39999999999999997
CrystalLLM-with-sg,formula_V4SbO10_gen_2093_relaxed__1_relaxed.cif,0.99743366,-1.1760821434730089,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V4SbO10_gen_2093_relaxed__1_relaxed.cif,-2.1349275,V4SbO10_gen_2093_relaxed__1,3.375,1.2183492931011204
CrystalLLM-with-sg,formula_YZrCo2_gen_10691_relaxed__1_relaxed.cif,-0.0014906786,-3.98260866138333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YZrCo2_gen_10691_relaxed__1_relaxed.cif,0.79672,YZrCo2_gen_10691_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_YbInGe_gen_8772_relaxed__1_relaxed.cif,0.00079730526,-4.091184520214086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbInGe_gen_8772_relaxed__1_relaxed.cif,-0.49966767,YbInGe_gen_8772_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Y4Al5Co3_gen_9922_relaxed__1_relaxed.cif,-0.00037357956,-6.131093360784991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Al5Co3_gen_9922_relaxed__1_relaxed.cif,-0.40802008,Y4Al5Co3_gen_9922_relaxed__1,4.545454545454546,2.606412943060264
CrystalLLM-with-sg,formula_YbAl2B2O7_gen_8900_relaxed__1_relaxed.cif,0.9978461,-4.266314487265275,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbAl2B2O7_gen_8900_relaxed__1_relaxed.cif,-3.232552,YbAl2B2O7_gen_8900_relaxed__1,2.3333333333333335,1.5986105077709065
CrystalLLM-with-sg,formula_Zr5Zn_gen_628_relaxed__1_relaxed.cif,1.757592e-05,-2.358784962151016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Zn_gen_628_relaxed__1_relaxed.cif,0.030263692,Zr5Zn_gen_628_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_TmHfZr2N4_gen_7923_relaxed__1_relaxed.cif,-0.000511121,-2.7862623972582674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmHfZr2N4_gen_7923_relaxed__1_relaxed.cif,0.43825856,TmHfZr2N4_gen_7923_relaxed__1,2.857142857142857,2.231499907401901
CrystalLLM-with-sg,formula_ZnCu2H_gen_1663_relaxed__1_relaxed.cif,-0.00215422,-18.2619843157671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu2H_gen_1663_relaxed__1_relaxed.cif,0.096683145,ZnCu2H_gen_1663_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_Y5Bi2Sb2Se3_gen_5330_relaxed__1_relaxed.cif,0.99735045,-0.384063826841699,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Bi2Sb2Se3_gen_5330_relaxed__1_relaxed.cif,-1.6752136,Y5Bi2Sb2Se3_gen_5330_relaxed__1,4.25,1.4215601757693317
CrystalLLM-with-sg,formula_Zn2Au3_gen_8943_relaxed__1_relaxed.cif,-0.00055300817,-8.670186331117216e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Au3_gen_8943_relaxed__1_relaxed.cif,-0.18615958,Zn2Au3_gen_8943_relaxed__1,8.4,0.7999999999999999
CrystalLLM-with-sg,formula_YBIrRh2_gen_2770_relaxed__1_relaxed.cif,-0.0012663007,-1.037853196586932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YBIrRh2_gen_2770_relaxed__1_relaxed.cif,-0.7807994,YBIrRh2_gen_2770_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_TmCuGe_gen_10931_relaxed__1_relaxed.cif,-0.00034133345,-0.0450317031821955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmCuGe_gen_10931_relaxed__1_relaxed.cif,-0.62246495,TmCuGe_gen_10931_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_ZrScVFe16_gen_5373_relaxed__1_relaxed.cif,-0.0010212027,-4.544628096527024,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrScVFe16_gen_5373_relaxed__1_relaxed.cif,0.43524602,ZrScVFe16_gen_5373_relaxed__1,4.636363636363637,1.2984415324623364
CrystalLLM-with-sg,formula_YTl2AgI6_gen_7060_relaxed__1_relaxed.cif,1.0000881,-0.0220675628586224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTl2AgI6_gen_7060_relaxed__1_relaxed.cif,-1.02826,YTl2AgI6_gen_7060_relaxed__1,2.111111111111111,1.3698697784375504
CrystalLLM-with-sg,formula_Y2Sn2Hg_gen_1170_relaxed__1_relaxed.cif,-0.0011062548,-0.5513844166693186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Sn2Hg_gen_1170_relaxed__1_relaxed.cif,-0.6257654,Y2Sn2Hg_gen_1170_relaxed__1,5.2,0.7483314773547882
CrystalLLM-with-sg,formula_Y3(HoTl)2_gen_10665_relaxed__1_relaxed.cif,-0.0006885417,-0.0194433082931496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3(HoTl)2_gen_10665_relaxed__1_relaxed.cif,-0.24054272,Y3(HoTl)2_gen_10665_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Y3Ho7Sc2_gen_9311_relaxed__1_relaxed.cif,-0.0020474717,-0.3487876767544962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3Ho7Sc2_gen_9311_relaxed__1_relaxed.cif,0.009568423,Y3Ho7Sc2_gen_9311_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_YAl7Ni4_gen_5301_relaxed__1_relaxed.cif,-0.00013435632,-4.04514486781663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAl7Ni4_gen_5301_relaxed__1_relaxed.cif,0.14552358,YAl7Ni4_gen_5301_relaxed__1,4.571428571428571,1.9897697538834453
CrystalLLM-with-sg,formula_Y2ZnRh2_gen_2763_relaxed__1_relaxed.cif,-0.00088886917,-1.0295941012781744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ZnRh2_gen_2763_relaxed__1_relaxed.cif,-0.52834284,Y2ZnRh2_gen_2763_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Zn2CuPt_gen_3167_relaxed__1_relaxed.cif,-0.0007633418,3.227201983355146e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2CuPt_gen_3167_relaxed__1_relaxed.cif,-0.33138663,Zn2CuPt_gen_3167_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_YAg2Rh_gen_2393_relaxed__1_relaxed.cif,-4.6417117e-06,-1.1626624492865305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAg2Rh_gen_2393_relaxed__1_relaxed.cif,-0.32914597,YAg2Rh_gen_2393_relaxed__1,5.5,4.5
CrystalLLM-with-sg,formula_YMnBr_gen_4081_relaxed__1_relaxed.cif,-0.0013933331,-2.520741435503985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMnBr_gen_4081_relaxed__1_relaxed.cif,-0.7802514,YMnBr_gen_4081_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_Zn4Cu3_gen_4779_relaxed__1_relaxed.cif,-0.0013732053,-0.4307891096624826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn4Cu3_gen_4779_relaxed__1_relaxed.cif,-0.074605964,Zn4Cu3_gen_4779_relaxed__1,10.933333333333334,1.3399834161494522
CrystalLLM-with-sg,formula_ZnInNi_gen_4428_relaxed__1_relaxed.cif,0.0005027838,-1.187411480854597e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnInNi_gen_4428_relaxed__1_relaxed.cif,-0.15844457,ZnInNi_gen_4428_relaxed__1,7.0,2.160246899469287
CrystalLLM-with-sg,formula_WSe2_gen_6577_relaxed__1_relaxed.cif,-0.0006198026,-3.068990592403083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_WSe2_gen_6577_relaxed__1_relaxed.cif,0.19663948,WSe2_gen_6577_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr2Te8PtAu_gen_5365_relaxed__1_relaxed.cif,0.001036901,-1.1859122520093337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Te8PtAu_gen_5365_relaxed__1_relaxed.cif,-0.55658484,Zr2Te8PtAu_gen_5365_relaxed__1,4.4,1.2806248474865698
CrystalLLM-with-sg,formula_Tm8ZnAs3Se4_gen_6883_relaxed__1_relaxed.cif,-0.0004866533,-0.669270291540236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm8ZnAs3Se4_gen_6883_relaxed__1_relaxed.cif,-1.3302974,Tm8ZnAs3Se4_gen_6883_relaxed__1,4.5,3.640054944640259
CrystalLLM-with-sg,formula_V2Co2Re_gen_1376_relaxed__1_relaxed.cif,-0.0021715984,-5.069673833137457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2Co2Re_gen_1376_relaxed__1_relaxed.cif,0.53230417,V2Co2Re_gen_1376_relaxed__1,8.857142857142858,1.2453996981544782
CrystalLLM-with-sg,formula_ZnTe5O12_gen_6888_relaxed__1_relaxed.cif,0.9981667,-0.1416877234045299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnTe5O12_gen_6888_relaxed__1_relaxed.cif,-1.1723658,ZnTe5O12_gen_6888_relaxed__1,1.95,0.8046738469715541
CrystalLLM-with-sg,formula_Y5Tm5Sc2_gen_11872_relaxed__1_relaxed.cif,-0.0006338917,-0.4530833515191567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y5Tm5Sc2_gen_11872_relaxed__1_relaxed.cif,0.035045296,Y5Tm5Sc2_gen_11872_relaxed__1,6.875,3.018174116912409
CrystalLLM-with-sg,formula_V2NiSe4_gen_8013_relaxed__1_relaxed.cif,0.00033777207,-3.3916145333503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2NiSe4_gen_8013_relaxed__1_relaxed.cif,-0.646128,V2NiSe4_gen_8013_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_YHo2Tl_gen_374_relaxed__1_relaxed.cif,-0.00056821853,-2.618966736686409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHo2Tl_gen_374_relaxed__1_relaxed.cif,0.87072766,YHo2Tl_gen_374_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TmLu2Zr_gen_3656_relaxed__1_relaxed.cif,-0.00027052313,-1.5431408799243236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmLu2Zr_gen_3656_relaxed__1_relaxed.cif,0.08323246,TmLu2Zr_gen_3656_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Zr4TlHg2Pb_gen_4803_relaxed__1_relaxed.cif,-0.0012150072,-1.1076610478035984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr4TlHg2Pb_gen_4803_relaxed__1_relaxed.cif,-0.106829435,Zr4TlHg2Pb_gen_4803_relaxed__1,10.5,2.1213203435596424
CrystalLLM-with-sg,formula_ZrTaCoOs_gen_7703_relaxed__1_relaxed.cif,0.0014350042,-3.4698786922266733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrTaCoOs_gen_7703_relaxed__1_relaxed.cif,1.8612058,ZrTaCoOs_gen_7703_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y3TlIr_gen_5725_relaxed__1_relaxed.cif,-0.0001998581,-0.9526359317682934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3TlIr_gen_5725_relaxed__1_relaxed.cif,-0.60570705,Y3TlIr_gen_5725_relaxed__1,6.6,3.4409301068170506
CrystalLLM-with-sg,formula_Tm2Cd(OsO4)3_gen_7675_relaxed__1_relaxed.cif,-0.0011821948,-0.0749378491280536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Cd(OsO4)3_gen_7675_relaxed__1_relaxed.cif,-1.9894612,Tm2Cd(OsO4)3_gen_7675_relaxed__1,2.6,1.685229954635272
CrystalLLM-with-sg,formula_Yb3PtRh2_gen_2598_relaxed__1_relaxed.cif,-0.0014352053,-1.5067689312857886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb3PtRh2_gen_2598_relaxed__1_relaxed.cif,-0.7377746,Yb3PtRh2_gen_2598_relaxed__1,5.0,3.7416573867739413
CrystalLLM-with-sg,formula_TlNi4P3_gen_2061_relaxed__1_relaxed.cif,-0.0006616004,-0.1921551808961196,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlNi4P3_gen_2061_relaxed__1_relaxed.cif,-0.45124543,TlNi4P3_gen_2061_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_ZrAl2Ni_gen_6769_relaxed__1_relaxed.cif,0.00048399717,-6.222702867746857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrAl2Ni_gen_6769_relaxed__1_relaxed.cif,-0.60750043,ZrAl2Ni_gen_6769_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_Tm3Sc2Hg3_gen_11374_relaxed__1_relaxed.cif,-0.0021627434,-2.350363752767793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Sc2Hg3_gen_11374_relaxed__1_relaxed.cif,0.026969776,Tm3Sc2Hg3_gen_11374_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Zn10PtAu8_gen_5386_relaxed__1_relaxed.cif,0.00018659234,-0.1855758865568783,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn10PtAu8_gen_5386_relaxed__1_relaxed.cif,-0.21416697,Zn10PtAu8_gen_5386_relaxed__1,7.888888888888889,1.1967032904743342
CrystalLLM-with-sg,formula_TmSb3_gen_5271_relaxed__1_relaxed.cif,-0.000938084,-0.3164443480180987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmSb3_gen_5271_relaxed__1_relaxed.cif,-0.6470601,TmSb3_gen_5271_relaxed__1,5.9,1.6401219466856725
CrystalLLM-with-sg,formula_YbAgSn_gen_7368_relaxed__1_relaxed.cif,3.5591424e-05,-9.967405134315456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbAgSn_gen_7368_relaxed__1_relaxed.cif,-0.55894506,YbAgSn_gen_7368_relaxed__1,6.0,1.8257418583505538
CrystalLLM-with-sg,formula_Zn2PtAu_gen_8437_relaxed__1_relaxed.cif,0.00021288544,-7.737187478294268e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2PtAu_gen_8437_relaxed__1_relaxed.cif,-0.40885013,Zn2PtAu_gen_8437_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y3MnO6_gen_4982_relaxed__1_relaxed.cif,1.0012355,-4.838454149016571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3MnO6_gen_4982_relaxed__1_relaxed.cif,-2.6623487,Y3MnO6_gen_4982_relaxed__1,2.3333333333333335,0.7453559924999298
CrystalLLM-with-sg,formula_ZrIrC_gen_1133_relaxed__1_relaxed.cif,-0.0007116236,-6.4806091058863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrIrC_gen_1133_relaxed__1_relaxed.cif,-0.30935603,ZrIrC_gen_1133_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_Zn2GaCuS4_gen_847_relaxed__1_relaxed.cif,1.0008273,-10.082451351920234,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2GaCuS4_gen_847_relaxed__1_relaxed.cif,-0.7745875,Zn2GaCuS4_gen_847_relaxed__1,3.5,0.8660254037844386
CrystalLLM-with-sg,formula_Tm6Ge2PbS3_gen_3897_relaxed__1_relaxed.cif,0.0029266477,-1.7438264120341826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm6Ge2PbS3_gen_3897_relaxed__1_relaxed.cif,-1.6404719,Tm6Ge2PbS3_gen_3897_relaxed__1,4.0,1.8708286933869707
CrystalLLM-with-sg,formula_YHo3Er8_gen_11592_relaxed__1_relaxed.cif,-0.0013436452,-0.1496679420235004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHo3Er8_gen_11592_relaxed__1_relaxed.cif,0.022016287,YHo3Er8_gen_11592_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y2LuAg_gen_3360_relaxed__1_relaxed.cif,-0.00017990917,-1.218275305587057e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2LuAg_gen_3360_relaxed__1_relaxed.cif,-0.20689574,Y2LuAg_gen_3360_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Zr6TlIn_gen_11834_relaxed__1_relaxed.cif,0.00031323358,-1.82102663596299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr6TlIn_gen_11834_relaxed__1_relaxed.cif,-0.09179726,Zr6TlIn_gen_11834_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_TmGa2Fe2B_gen_11105_relaxed__1_relaxed.cif,-0.00037296116,-4.1114234162944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmGa2Fe2B_gen_11105_relaxed__1_relaxed.cif,-0.2913857,TmGa2Fe2B_gen_11105_relaxed__1,3.3333333333333335,2.6874192494328497
CrystalLLM-with-sg,formula_Tm2(AlGa)3_gen_11867_relaxed__1_relaxed.cif,-0.0006707832,-1.9302535106445056,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2(AlGa)3_gen_11867_relaxed__1_relaxed.cif,-0.5117574,Tm2(AlGa)3_gen_11867_relaxed__1,6.428571428571429,2.718042512920064
CrystalLLM-with-sg,formula_Y6CuPb2_gen_10765_relaxed__1_relaxed.cif,0.0006149858,-0.0619687130726901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6CuPb2_gen_10765_relaxed__1_relaxed.cif,-0.4801581,Y6CuPb2_gen_10765_relaxed__1,4.428571428571429,1.9166296949998196
CrystalLLM-with-sg,formula_YAlHg_gen_3727_relaxed__1_relaxed.cif,-0.0007491112,-2.757852362458734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAlHg_gen_3727_relaxed__1_relaxed.cif,-0.4736736,YAlHg_gen_3727_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_TlSb2_gen_7163_relaxed__1_relaxed.cif,-0.000755813,-2.255830926738728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSb2_gen_7163_relaxed__1_relaxed.cif,0.15550202,TlSb2_gen_7163_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Zn5AgPd4_gen_9581_relaxed__1_relaxed.cif,-7.611886e-05,-0.9178321006856122,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn5AgPd4_gen_9581_relaxed__1_relaxed.cif,-0.35197884,Zn5AgPd4_gen_9581_relaxed__1,6.8,2.9257477676655586
CrystalLLM-with-sg,formula_Y2BiSbO6_gen_6214_relaxed__1_relaxed.cif,1.0002134,-0.0327225458141595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2BiSbO6_gen_6214_relaxed__1_relaxed.cif,-2.1610296,Y2BiSbO6_gen_6214_relaxed__1,2.25,1.479019945774904
CrystalLLM-with-sg,formula_Y(ReB)2_gen_9763_relaxed__1_relaxed.cif,-0.0006424226,-5.8076568398614175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(ReB)2_gen_9763_relaxed__1_relaxed.cif,1.0118798,Y(ReB)2_gen_9763_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ZrPb2_gen_473_relaxed__1_relaxed.cif,-0.0009422749,-0.8728181534802063,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrPb2_gen_473_relaxed__1_relaxed.cif,-0.17233033,ZrPb2_gen_473_relaxed__1,8.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_ZrVOsRu_gen_11347_relaxed__1_relaxed.cif,-0.0010776855,-3.1776726047075363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrVOsRu_gen_11347_relaxed__1_relaxed.cif,1.2001264,ZrVOsRu_gen_11347_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Tm3InN_gen_4170_relaxed__1_relaxed.cif,-0.00035898387,-9.64701838734469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3InN_gen_4170_relaxed__1_relaxed.cif,-1.0802548,Tm3InN_gen_4170_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Zr6ZnPd_gen_11519_relaxed__1_relaxed.cif,0.0006443076,-0.1740874734530712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr6ZnPd_gen_11519_relaxed__1_relaxed.cif,-0.26519474,Zr6ZnPd_gen_11519_relaxed__1,4.5,4.330127018922194
CrystalLLM-with-sg,formula_Y(CdPd)2_gen_1841_relaxed__1_relaxed.cif,-0.0007471293,-2.3825007003350214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y(CdPd)2_gen_1841_relaxed__1_relaxed.cif,-0.21427998,Y(CdPd)2_gen_1841_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Tm8Ga2Pb_gen_2775_relaxed__1_relaxed.cif,-0.00055929273,-0.5574472863675332,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm8Ga2Pb_gen_2775_relaxed__1_relaxed.cif,-0.48772442,Tm8Ga2Pb_gen_2775_relaxed__1,4.285714285714286,2.1189138534559038
CrystalLLM-with-sg,formula_Yb(BRu)2_gen_4850_relaxed__1_relaxed.cif,-0.0019370615,-7.359674512003851,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb(BRu)2_gen_4850_relaxed__1_relaxed.cif,0.58154297,Yb(BRu)2_gen_4850_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Tm4CdCuPd2_gen_4607_relaxed__1_relaxed.cif,-0.00090808794,-6.661310668019901e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4CdCuPd2_gen_4607_relaxed__1_relaxed.cif,-0.6789969,Tm4CdCuPd2_gen_4607_relaxed__1,5.0,1.8257418583505538
CrystalLLM-with-sg,formula_Y2GeC_gen_3603_relaxed__1_relaxed.cif,0.00024743378,-10.606259090501752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2GeC_gen_3603_relaxed__1_relaxed.cif,-0.4519246,Y2GeC_gen_3603_relaxed__1,4.25,2.277608394786075
CrystalLLM-with-sg,formula_Tm4AuCl5_gen_11501_relaxed__1_relaxed.cif,0.001038596,-1.83033040019276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4AuCl5_gen_11501_relaxed__1_relaxed.cif,-2.2706683,Tm4AuCl5_gen_11501_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_Tm8Ge4BC5_gen_7428_relaxed__1_relaxed.cif,0.00027307495,-2.850543079022894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm8Ge4BC5_gen_7428_relaxed__1_relaxed.cif,-0.5753986,Tm8Ge4BC5_gen_7428_relaxed__1,2.0,1.2018504251546631
CrystalLLM-with-sg,formula_TlSnHgAs_gen_8178_relaxed__1_relaxed.cif,0.0005169399,-1.396897095090818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSnHgAs_gen_8178_relaxed__1_relaxed.cif,0.17449534,TlSnHgAs_gen_8178_relaxed__1,5.5,2.598076211353316
CrystalLLM-with-sg,formula_Y4PdRh_gen_11323_relaxed__1_relaxed.cif,-0.0005401969,-9.574448904720496e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4PdRh_gen_11323_relaxed__1_relaxed.cif,-0.6591315,Y4PdRh_gen_11323_relaxed__1,4.333333333333333,2.054804667656325
CrystalLLM-with-sg,formula_TmScGa2_gen_9158_relaxed__1_relaxed.cif,-0.0014365241,-0.6868448609989524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmScGa2_gen_9158_relaxed__1_relaxed.cif,-0.63291067,TmScGa2_gen_9158_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_TlSb2Pb_gen_4457_relaxed__1_relaxed.cif,-0.0014706068,-0.8219483426306256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSb2Pb_gen_4457_relaxed__1_relaxed.cif,-0.02848643,TlSb2Pb_gen_4457_relaxed__1,5.0,3.0
CrystalLLM-with-sg,formula_TmNbGa3_gen_7120_relaxed__1_relaxed.cif,0.0006613955,-2.82344295056882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmNbGa3_gen_7120_relaxed__1_relaxed.cif,-0.44915345,TmNbGa3_gen_7120_relaxed__1,4.333333333333333,1.7950549357115015
CrystalLLM-with-sg,formula_Y2Ga3Si_gen_7576_relaxed__1_relaxed.cif,-0.00042364,-2.139470608913681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Ga3Si_gen_7576_relaxed__1_relaxed.cif,-0.5879628,Y2Ga3Si_gen_7576_relaxed__1,10.666666666666666,1.3743685418725535
CrystalLLM-with-sg,formula_Zn2Cu_gen_1153_relaxed__1_relaxed.cif,-0.0011729375,-3.298023661422837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2Cu_gen_1153_relaxed__1_relaxed.cif,0.49494472,Zn2Cu_gen_1153_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_YbTm5MnSb2_gen_4372_relaxed__1_relaxed.cif,-0.0024422333,-1.550768083126035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YbTm5MnSb2_gen_4372_relaxed__1_relaxed.cif,-0.21219003,YbTm5MnSb2_gen_4372_relaxed__1,4.777777777777778,2.819683897877671
CrystalLLM-with-sg,formula_Zr2Zn2Cd_gen_5358_relaxed__1_relaxed.cif,-0.00022311509,-0.8943782626786182,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Zn2Cd_gen_5358_relaxed__1_relaxed.cif,-0.25919384,Zr2Zn2Cd_gen_5358_relaxed__1,6.0,1.0954451150103321
CrystalLLM-with-sg,formula_V2PbO6_gen_4561_relaxed__1_relaxed.cif,0.99880064,-1.7573952525796006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V2PbO6_gen_4561_relaxed__1_relaxed.cif,-1.993228,V2PbO6_gen_4561_relaxed__1,1.7777777777777777,0.6285393610547089
CrystalLLM-with-sg,formula_Y4Cd5In3_gen_10380_relaxed__1_relaxed.cif,-0.0016039312,-2.029356523951639,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Cd5In3_gen_10380_relaxed__1_relaxed.cif,-0.34581771,Y4Cd5In3_gen_10380_relaxed__1,8.727272727272727,3.3053925386723346
CrystalLLM-with-sg,formula_Tm3Tl3SnTe8_gen_7386_relaxed__1_relaxed.cif,0.0020519905,-1.0243545317617826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Tl3SnTe8_gen_7386_relaxed__1_relaxed.cif,-0.81231546,Tm3Tl3SnTe8_gen_7386_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_TmSc3O6_gen_4219_relaxed__1_relaxed.cif,1.0000019,-0.046049051307292,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmSc3O6_gen_4219_relaxed__1_relaxed.cif,-3.9127228,TmSc3O6_gen_4219_relaxed__1,4.2,1.4696938456699071
CrystalLLM-with-sg,formula_Tm2CuNi_gen_10471_relaxed__1_relaxed.cif,-0.0007293895,-0.6991413868350189,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2CuNi_gen_10471_relaxed__1_relaxed.cif,-0.40531147,Tm2CuNi_gen_10471_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Tm5Cd5Rh2_gen_8655_relaxed__1_relaxed.cif,-0.0004040897,-0.2228929609428641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm5Cd5Rh2_gen_8655_relaxed__1_relaxed.cif,-0.48809925,Tm5Cd5Rh2_gen_8655_relaxed__1,6.125,2.5708704751503917
CrystalLLM-with-sg,formula_ZnCu6Si_gen_6122_relaxed__1_relaxed.cif,-0.00040839612,6.164707580894005e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCu6Si_gen_6122_relaxed__1_relaxed.cif,-0.09869425,ZnCu6Si_gen_6122_relaxed__1,8.0,2.6186146828319083
CrystalLLM-with-sg,formula_YMgGaGe_gen_8696_relaxed__1_relaxed.cif,-0.0011223741,-4.7064086680435647e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMgGaGe_gen_8696_relaxed__1_relaxed.cif,-0.56899345,YMgGaGe_gen_8696_relaxed__1,5.75,2.277608394786075
CrystalLLM-with-sg,formula_YTl2_gen_6322_relaxed__1_relaxed.cif,-4.100427e-05,-0.7908397718036084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTl2_gen_6322_relaxed__1_relaxed.cif,-0.29502612,YTl2_gen_6322_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TmLuTe2_gen_287_relaxed__1_relaxed.cif,-0.00039958954,-7.453562089210919e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmLuTe2_gen_287_relaxed__1_relaxed.cif,-0.9309852,TmLuTe2_gen_287_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_YP2IrRu_gen_1548_relaxed__1_relaxed.cif,0.00024825335,-2.581581761082536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YP2IrRu_gen_1548_relaxed__1_relaxed.cif,-0.26243436,YP2IrRu_gen_1548_relaxed__1,4.0,4.0708019567928595
CrystalLLM-with-sg,formula_TmZrFe4_gen_5436_relaxed__1_relaxed.cif,-0.0005443059,-1.9913321018018624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmZrFe4_gen_5436_relaxed__1_relaxed.cif,-0.09937535,TmZrFe4_gen_5436_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_YBi3(SO2)2_gen_11365_relaxed__1_relaxed.cif,1.000093,-0.434582772920119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YBi3(SO2)2_gen_11365_relaxed__1_relaxed.cif,-1.6625764,YBi3(SO2)2_gen_11365_relaxed__1,2.1,0.9433981132056604
CrystalLLM-with-sg,formula_Zn3Co_gen_7751_relaxed__1_relaxed.cif,-0.0019132644,-1.822857949787922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3Co_gen_7751_relaxed__1_relaxed.cif,-0.07289128,Zn3Co_gen_7751_relaxed__1,11.0,0.8660254037844386
CrystalLLM-with-sg,formula_YMg(ScSn)2_gen_2000_relaxed__1_relaxed.cif,0.0002865158,-2.424246712938698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YMg(ScSn)2_gen_2000_relaxed__1_relaxed.cif,-0.6578621,YMg(ScSn)2_gen_2000_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y4Zn5Ga2Rh9_gen_4909_relaxed__1_relaxed.cif,-0.0008372143,-0.0196273213820774,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Zn5Ga2Rh9_gen_4909_relaxed__1_relaxed.cif,-0.6910503,Y4Zn5Ga2Rh9_gen_4909_relaxed__1,4.75,1.1779218989389746
CrystalLLM-with-sg,formula_TmZrIn2_gen_148_relaxed__1_relaxed.cif,0.0005440153,-1.8787512840083307,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmZrIn2_gen_148_relaxed__1_relaxed.cif,-0.31477225,TmZrIn2_gen_148_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_YHoMn2O8_gen_4523_relaxed__1_relaxed.cif,-0.0016704351,-4.158487831335889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoMn2O8_gen_4523_relaxed__1_relaxed.cif,-1.8492353,YHoMn2O8_gen_4523_relaxed__1,3.2,0.9797958971132713
CrystalLLM-with-sg,formula_YIn_gen_8712_relaxed__1_relaxed.cif,0.0006643459,-1.231522406449331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YIn_gen_8712_relaxed__1_relaxed.cif,-0.43692428,YIn_gen_8712_relaxed__1,5.142857142857143,2.166535841157586
CrystalLLM-with-sg,formula_ZrSc2_gen_292_relaxed__1_relaxed.cif,-0.00021211803,4.094120106252423e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrSc2_gen_292_relaxed__1_relaxed.cif,0.10271302,ZrSc2_gen_292_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Yb(Bi2Au)2_gen_2302_relaxed__1_relaxed.cif,-0.0010539815,-0.0637805831224365,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb(Bi2Au)2_gen_2302_relaxed__1_relaxed.cif,-0.3890552,Yb(Bi2Au)2_gen_2302_relaxed__1,5.125,1.6909686573085854
CrystalLLM-with-sg,formula_Tm4TlBiSe2_gen_5391_relaxed__1_relaxed.cif,1.0012804,-0.1540792380967461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4TlBiSe2_gen_5391_relaxed__1_relaxed.cif,-1.5128537,Tm4TlBiSe2_gen_5391_relaxed__1,4.222222222222222,2.096440251568134
CrystalLLM-with-sg,formula_VCrW2_gen_5851_relaxed__1_relaxed.cif,-0.0016938932,-1.1599672599760793e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VCrW2_gen_5851_relaxed__1_relaxed.cif,0.6018218,VCrW2_gen_5851_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_ZnCd3_gen_10551_relaxed__1_relaxed.cif,-0.001785662,-0.6609139733405042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCd3_gen_10551_relaxed__1_relaxed.cif,-0.0008762628,ZnCd3_gen_10551_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_TmScSn(PbS2)5_gen_6793_relaxed__1_relaxed.cif,-0.00055621564,-0.9935746760734376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmScSn(PbS2)5_gen_6793_relaxed__1_relaxed.cif,-1.3959458,TmScSn(PbS2)5_gen_6793_relaxed__1,3.4444444444444446,1.1653431646335017
CrystalLLM-with-sg,formula_ZrInNi_gen_2205_relaxed__1_relaxed.cif,0.00042065978,-0.7390811390536213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrInNi_gen_2205_relaxed__1_relaxed.cif,-0.35943156,ZrInNi_gen_2205_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Zr2Tl3CuSe6_gen_9253_relaxed__1_relaxed.cif,0.069867745,-3.32912383533294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Tl3CuSe6_gen_9253_relaxed__1_relaxed.cif,-0.49458727,Zr2Tl3CuSe6_gen_9253_relaxed__1,2.2857142857142856,1.0301575072754254
CrystalLLM-with-sg,formula_YAuSe2_gen_63_relaxed__1_relaxed.cif,1.0004172,-0.0606747628971102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAuSe2_gen_63_relaxed__1_relaxed.cif,-1.309704,YAuSe2_gen_63_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Tm3S3O2_gen_7770_relaxed__1_relaxed.cif,0.005076971,-4.416854072088467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3S3O2_gen_7770_relaxed__1_relaxed.cif,-2.9071186,Tm3S3O2_gen_7770_relaxed__1,1.8,0.7483314773547882
CrystalLLM-with-sg,formula_YTm(ScAs2)2_gen_7349_relaxed__1_relaxed.cif,-0.0013477989,-2.557002854890721,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTm(ScAs2)2_gen_7349_relaxed__1_relaxed.cif,-0.99301255,YTm(ScAs2)2_gen_7349_relaxed__1,6.285714285714286,1.0301575072754257
CrystalLLM-with-sg,formula_Y2BeAl4Au3_gen_8903_relaxed__1_relaxed.cif,-3.780052e-05,-3.734181737321175,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2BeAl4Au3_gen_8903_relaxed__1_relaxed.cif,-0.52825475,Y2BeAl4Au3_gen_8903_relaxed__1,5.8,4.534313619501853
CrystalLLM-with-sg,formula_TlNiSb2_gen_10029_relaxed__1_relaxed.cif,2.9768795e-05,-3.0249141807676287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlNiSb2_gen_10029_relaxed__1_relaxed.cif,0.27149123,TlNiSb2_gen_10029_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_Y4CN_gen_11685_relaxed__1_relaxed.cif,-0.0030640103,-10.81155387821921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4CN_gen_11685_relaxed__1_relaxed.cif,-0.24275419,Y4CN_gen_11685_relaxed__1,3.4285714285714284,2.8713930346059686
CrystalLLM-with-sg,formula_Y4S3O5_gen_2286_relaxed__1_relaxed.cif,1.0004585,-1.0191910466581249,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4S3O5_gen_2286_relaxed__1_relaxed.cif,-3.345335,Y4S3O5_gen_2286_relaxed__1,2.8181818181818183,1.1134044285378082
CrystalLLM-with-sg,formula_Tm4Mg5Cu2_gen_272_relaxed__1_relaxed.cif,-0.00012409315,-3.4833985930224425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm4Mg5Cu2_gen_272_relaxed__1_relaxed.cif,0.014813304,Tm4Mg5Cu2_gen_272_relaxed__1,11.2,0.7483314773547883
CrystalLLM-with-sg,formula_Y8Er2Cd_gen_4248_relaxed__1_relaxed.cif,-0.0017868131,-9.825983625745612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y8Er2Cd_gen_4248_relaxed__1_relaxed.cif,-0.3202812,Y8Er2Cd_gen_4248_relaxed__1,6.0,1.4907119849998598
CrystalLLM-with-sg,formula_Tm2NiIr_gen_2852_relaxed__1_relaxed.cif,0.00057990476,-3.601065939534532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2NiIr_gen_2852_relaxed__1_relaxed.cif,0.8149035,Tm2NiIr_gen_2852_relaxed__1,5.142857142857143,0.3499271061118826
CrystalLLM-with-sg,formula_ZrZnCuPd_gen_7723_relaxed__1_relaxed.cif,-0.0012901314,-1.4045187268720398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrZnCuPd_gen_7723_relaxed__1_relaxed.cif,-0.09127715,ZrZnCuPd_gen_7723_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_TlSnPb2_gen_9870_relaxed__1_relaxed.cif,-0.0005233884,-0.6332946206900968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlSnPb2_gen_9870_relaxed__1_relaxed.cif,0.012289166,TlSnPb2_gen_9870_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_YHfNi_gen_3621_relaxed__1_relaxed.cif,-0.000355348,-1.2211198020152498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHfNi_gen_3621_relaxed__1_relaxed.cif,-0.307639,YHfNi_gen_3621_relaxed__1,7.0,4.242640687119285
CrystalLLM-with-sg,formula_Zn2AgBr5_gen_7059_relaxed__1_relaxed.cif,0.99874735,-2.3267343655419443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2AgBr5_gen_7059_relaxed__1_relaxed.cif,-0.8075237,Zn2AgBr5_gen_7059_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_VZn2GeO6_gen_1308_relaxed__1_relaxed.cif,0.9938978,-0.0887938537663086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VZn2GeO6_gen_1308_relaxed__1_relaxed.cif,-1.8839815,VZn2GeO6_gen_1308_relaxed__1,3.0,0.0
CrystalLLM-with-sg,formula_Zn2CrNi2Te2O11_gen_6379_relaxed__1_relaxed.cif,0.9995861,-0.1109870389222153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn2CrNi2Te2O11_gen_6379_relaxed__1_relaxed.cif,-1.3819866,Zn2CrNi2Te2O11_gen_6379_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_YTmPI_gen_499_relaxed__1_relaxed.cif,0.9997909,-0.1617799010617259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTmPI_gen_499_relaxed__1_relaxed.cif,-1.5401858,YTmPI_gen_499_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_Tm3RhPb_gen_2562_relaxed__1_relaxed.cif,-0.001046937,-1.3679863013387474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3RhPb_gen_2562_relaxed__1_relaxed.cif,-0.29005465,Tm3RhPb_gen_2562_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_ZnInHg_gen_5947_relaxed__1_relaxed.cif,-0.0016130581,-0.9582063707113874,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnInHg_gen_5947_relaxed__1_relaxed.cif,-0.013424307,ZnInHg_gen_5947_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_Y3MnS6_gen_514_relaxed__1_relaxed.cif,0.0016159415,-0.6584401069641607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y3MnS6_gen_514_relaxed__1_relaxed.cif,-1.5221717,Y3MnS6_gen_514_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_VMoO5_gen_4773_relaxed__1_relaxed.cif,0.9977565,-3.0430893034186184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VMoO5_gen_4773_relaxed__1_relaxed.cif,-1.931909,VMoO5_gen_4773_relaxed__1,3.076923076923077,1.8170787401565716
CrystalLLM-with-sg,formula_TmH8Rh3_gen_1109_relaxed__1_relaxed.cif,8.5737556e-05,-0.1123673227958974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmH8Rh3_gen_1109_relaxed__1_relaxed.cif,-0.39675868,TmH8Rh3_gen_1109_relaxed__1,2.6666666666666665,1.1055415967851332
CrystalLLM-with-sg,formula_VPd2Rh_gen_10463_relaxed__1_relaxed.cif,-0.00023523346,-8.05600368373888e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VPd2Rh_gen_10463_relaxed__1_relaxed.cif,-0.27576914,VPd2Rh_gen_10463_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_V3Cd2NiGeO11_gen_3365_relaxed__1_relaxed.cif,0.9974407,-0.1050226814221645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_V3Cd2NiGeO11_gen_3365_relaxed__1_relaxed.cif,-1.7402457,V3Cd2NiGeO11_gen_3365_relaxed__1,2.6,1.2000000000000002
CrystalLLM-with-sg,formula_ZnCuAg2_gen_1796_relaxed__1_relaxed.cif,-0.0004303716,-1.4680725706058029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnCuAg2_gen_1796_relaxed__1_relaxed.cif,-0.009261414,ZnCuAg2_gen_1796_relaxed__1,9.333333333333334,0.9428090415820634
CrystalLLM-with-sg,formula_Yb_gen_5750_relaxed__1_relaxed.cif,-0.0012889765,-7.27761124973603e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb_gen_5750_relaxed__1_relaxed.cif,0.078906715,Yb_gen_5750_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Tm3Mo3O8_gen_7725_relaxed__1_relaxed.cif,0.9992995,-0.0953839979569252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm3Mo3O8_gen_7725_relaxed__1_relaxed.cif,-2.6917343,Tm3Mo3O8_gen_7725_relaxed__1,4.214285714285714,0.7726181304565691
CrystalLLM-with-sg,formula_ZrAgHgAu_gen_3033_relaxed__1_relaxed.cif,-0.0007649362,5.001390963504147e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrAgHgAu_gen_3033_relaxed__1_relaxed.cif,-0.021466881,ZrAgHgAu_gen_3033_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_ZrVCd_gen_10674_relaxed__1_relaxed.cif,-0.00040066987,-4.24082670309658,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrVCd_gen_10674_relaxed__1_relaxed.cif,1.0744659,ZrVCd_gen_10674_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_YOsRu_gen_8014_relaxed__1_relaxed.cif,0.00022565946,-3.4703232416689858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YOsRu_gen_8014_relaxed__1_relaxed.cif,0.7810396,YOsRu_gen_8014_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_VAgS3_gen_7559_relaxed__1_relaxed.cif,0.0036962293,-0.4982369807521524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VAgS3_gen_7559_relaxed__1_relaxed.cif,-0.9053246,VAgS3_gen_7559_relaxed__1,3.2,1.32664991614216
CrystalLLM-with-sg,formula_Zr2HPbN_gen_10436_relaxed__1_relaxed.cif,-0.0024168752,-4.450949134401325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2HPbN_gen_10436_relaxed__1_relaxed.cif,-0.55648434,Zr2HPbN_gen_10436_relaxed__1,2.2857142857142856,1.4846149779161806
CrystalLLM-with-sg,formula_Zr6RuSe3_gen_4253_relaxed__1_relaxed.cif,-2.1874905e-05,-0.0433361185734032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr6RuSe3_gen_4253_relaxed__1_relaxed.cif,-1.3387988,Zr6RuSe3_gen_4253_relaxed__1,5.571428571428571,1.1780301787479033
CrystalLLM-with-sg,formula_ZrNb5_gen_5335_relaxed__1_relaxed.cif,0.002358701,-3.7030713453522814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZrNb5_gen_5335_relaxed__1_relaxed.cif,0.5279753,ZrNb5_gen_5335_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_YGaPb2_gen_9084_relaxed__1_relaxed.cif,-0.0018339157,-3.091617723689143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YGaPb2_gen_9084_relaxed__1_relaxed.cif,0.28746954,YGaPb2_gen_9084_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_Y2Zn3Ag_gen_1451_relaxed__1_relaxed.cif,-0.00091199204,-0.0309547486726251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Zn3Ag_gen_1451_relaxed__1_relaxed.cif,-0.34319365,Y2Zn3Ag_gen_1451_relaxed__1,8.333333333333334,2.560381915956203
CrystalLLM-with-sg,formula_TlInGaI3_gen_691_relaxed__1_relaxed.cif,0.9981921,-0.2345297674619398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TlInGaI3_gen_691_relaxed__1_relaxed.cif,-0.6549744,TlInGaI3_gen_691_relaxed__1,2.7142857142857144,2.1852940772540506
CrystalLLM-with-sg,formula_Y4Zn5Fe2_gen_9541_relaxed__1_relaxed.cif,-0.0021427535,-1.257146454633577,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y4Zn5Fe2_gen_9541_relaxed__1_relaxed.cif,-0.25823423,Y4Zn5Fe2_gen_9541_relaxed__1,3.272727272727273,2.5258989071726914
CrystalLLM-with-sg,formula_ZnBr3_gen_11217_relaxed__1_relaxed.cif,0.0028242618,-1.4426674538263775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnBr3_gen_11217_relaxed__1_relaxed.cif,-1.0021821,ZnBr3_gen_11217_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_YTmTeO2_gen_11216_relaxed__1_relaxed.cif,0.99970853,-3.426695536260542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YTmTeO2_gen_11216_relaxed__1_relaxed.cif,-3.219734,YTmTeO2_gen_11216_relaxed__1,3.727272727272727,1.7104443383842527
CrystalLLM-with-sg,formula_Y8Zn2In_gen_6555_relaxed__1_relaxed.cif,-0.0011138171,-0.9853842473608488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y8Zn2In_gen_6555_relaxed__1_relaxed.cif,-0.4376235,Y8Zn2In_gen_6555_relaxed__1,5.0,3.6742346141747673
CrystalLLM-with-sg,formula_Y2NiPt_gen_1869_relaxed__1_relaxed.cif,-0.00043334812,-9.63586216890537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2NiPt_gen_1869_relaxed__1_relaxed.cif,-0.851799,Y2NiPt_gen_1869_relaxed__1,6.75,1.7853571071357126
CrystalLLM-with-sg,formula_Zr2TlHg_gen_9539_relaxed__1_relaxed.cif,-0.0013363473,-0.5960495341525011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2TlHg_gen_9539_relaxed__1_relaxed.cif,-0.09831293,Zr2TlHg_gen_9539_relaxed__1,8.0,1.4142135623730951
CrystalLLM-with-sg,formula_YBe9Ir2_gen_4415_relaxed__1_relaxed.cif,-0.0006403476,-4.192699671496648,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YBe9Ir2_gen_4415_relaxed__1_relaxed.cif,-0.5966532,YBe9Ir2_gen_4415_relaxed__1,4.0,3.7859388972001824
CrystalLLM-with-sg,formula_YSi2Se7_gen_442_relaxed__1_relaxed.cif,-0.0027345382,-4.834510524104291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YSi2Se7_gen_442_relaxed__1_relaxed.cif,-0.69562376,YSi2Se7_gen_442_relaxed__1,1.6666666666666667,1.0274023338281628
CrystalLLM-with-sg,formula_Zn5GaCu2Ag3_gen_9357_relaxed__1_relaxed.cif,-0.00028457865,-0.0464704576362031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn5GaCu2Ag3_gen_9357_relaxed__1_relaxed.cif,-0.06344833,Zn5GaCu2Ag3_gen_9357_relaxed__1,7.714285714285714,2.1189138534559038
CrystalLLM-with-sg,formula_YHoZn2_gen_4736_relaxed__1_relaxed.cif,-0.0015458018,-6.58357920526469e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YHoZn2_gen_4736_relaxed__1_relaxed.cif,-0.35313034,YHoZn2_gen_4736_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Y6In2Ga_gen_11601_relaxed__1_relaxed.cif,-0.00064175203,-0.5257035682434285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y6In2Ga_gen_11601_relaxed__1_relaxed.cif,-0.42058367,Y6In2Ga_gen_11601_relaxed__1,7.0,2.309401076758503
CrystalLLM-with-sg,formula_TmHg2Bi_gen_6000_relaxed__1_relaxed.cif,-0.0010852106,-1.195463672063644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmHg2Bi_gen_6000_relaxed__1_relaxed.cif,-0.3252236,TmHg2Bi_gen_6000_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_VNi6Sn_gen_486_relaxed__1_relaxed.cif,0.0003844872,-1.4264114755066688e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_VNi6Sn_gen_486_relaxed__1_relaxed.cif,-0.20811754,VNi6Sn_gen_486_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Y2Al3_gen_9499_relaxed__1_relaxed.cif,0.00025625527,-1.327760130671559,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2Al3_gen_9499_relaxed__1_relaxed.cif,-0.4639874,Y2Al3_gen_9499_relaxed__1,6.25,2.7726341266023544
CrystalLLM-with-sg,formula_Yb2CuIrO6_gen_407_relaxed__1_relaxed.cif,-0.003725402,-1.684567880720399e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Yb2CuIrO6_gen_407_relaxed__1_relaxed.cif,-2.2438066,Yb2CuIrO6_gen_407_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_Zr2Tl2F11_gen_4281_relaxed__1_relaxed.cif,0.9997759,-7.150904096951313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2Tl2F11_gen_4281_relaxed__1_relaxed.cif,-3.269379,Zr2Tl2F11_gen_4281_relaxed__1,2.0,1.5811388300841898
CrystalLLM-with-sg,formula_Zn3Ag2Au7_gen_10051_relaxed__1_relaxed.cif,0.0011567548,-7.312104468815692e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zn3Ag2Au7_gen_10051_relaxed__1_relaxed.cif,-0.12601694,Zn3Ag2Au7_gen_10051_relaxed__1,10.583333333333334,1.114924013354971
CrystalLLM-with-sg,formula_TmSi2Ru_gen_7313_relaxed__1_relaxed.cif,-5.466491e-05,-1.6113455127897092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmSi2Ru_gen_7313_relaxed__1_relaxed.cif,-0.8357723,TmSi2Ru_gen_7313_relaxed__1,4.75,2.48746859276655
CrystalLLM-with-sg,formula_Zr2TaRe_gen_123_relaxed__1_relaxed.cif,0.00014482066,-3.9227376874021935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr2TaRe_gen_123_relaxed__1_relaxed.cif,0.17294332,Zr2TaRe_gen_123_relaxed__1,7.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_YAl(GaNi2)2_gen_2019_relaxed__1_relaxed.cif,-0.00031075627,-1.997893164943733e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YAl(GaNi2)2_gen_2019_relaxed__1_relaxed.cif,-0.63254327,YAl(GaNi2)2_gen_2019_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_ZnGaCu_gen_4916_relaxed__1_relaxed.cif,0.00034485385,-0.2821435599182093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnGaCu_gen_4916_relaxed__1_relaxed.cif,-0.06392788,ZnGaCu_gen_4916_relaxed__1,9.0,0.816496580927726
CrystalLLM-with-sg,formula_YZrS3_gen_3139_relaxed__1_relaxed.cif,-0.003508404,-1.301070359242504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_YZrS3_gen_3139_relaxed__1_relaxed.cif,-2.1228082,YZrS3_gen_3139_relaxed__1,4.0,1.0954451150103321
CrystalLLM-with-sg,formula_Tm2Ru2C3_gen_8221_relaxed__1_relaxed.cif,0.0009811856,-6.976173862612022,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Tm2Ru2C3_gen_8221_relaxed__1_relaxed.cif,0.348662,Tm2Ru2C3_gen_8221_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Y2ZnPt2_gen_9613_relaxed__1_relaxed.cif,-0.0010408573,-1.728082859993094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Y2ZnPt2_gen_9613_relaxed__1_relaxed.cif,-0.40323806,Y2ZnPt2_gen_9613_relaxed__1,4.285714285714286,4.199125273342592
CrystalLLM-with-sg,formula_TmScPtRh_gen_11897_relaxed__1_relaxed.cif,-0.0010743998,-1.6127336402042745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmScPtRh_gen_11897_relaxed__1_relaxed.cif,-1.1962532,TmScPtRh_gen_11897_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_TmFeCoGe2_gen_2836_relaxed__1_relaxed.cif,-0.0010256432,-1.7757725152441886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_TmFeCoGe2_gen_2836_relaxed__1_relaxed.cif,-0.44450366,TmFeCoGe2_gen_2836_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Zr5Cu_gen_9621_relaxed__1_relaxed.cif,0.0004649721,-1.5037498752299557e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_Zr5Cu_gen_9621_relaxed__1_relaxed.cif,-0.034786403,Zr5Cu_gen_9621_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_ZnGa2Ni3_gen_6919_relaxed__1_relaxed.cif,-0.0006286986,-2.554321413662524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu3_part2/formula_ZnGa2Ni3_gen_6919_relaxed__1_relaxed.cif,0.20403156,ZnGa2Ni3_gen_6919_relaxed__1,4.0,1.0
CrystalLLM-with-sg,formula_Na(TlBr2)3_gen_11144_relaxed__1_relaxed.cif,0.9994848,-2.128532413112997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(TlBr2)3_gen_11144_relaxed__1_relaxed.cif,-1.2459459,Na(TlBr2)3_gen_11144_relaxed__1,4.8,0.9797958971132714
CrystalLLM-with-sg,formula_MnTl2(HgI2)3_gen_3844_relaxed__1_relaxed.cif,0.99899197,-0.094246716563012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTl2(HgI2)3_gen_3844_relaxed__1_relaxed.cif,-0.6163193,MnTl2(HgI2)3_gen_3844_relaxed__1,2.6,1.562049935181331
CrystalLLM-with-sg,formula_Na2TlIn4Hg11_gen_571_relaxed__1_relaxed.cif,-0.0007848218,-0.0071808076150955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlIn4Hg11_gen_571_relaxed__1_relaxed.cif,-0.23322113,Na2TlIn4Hg11_gen_571_relaxed__1,7.125,1.6153559979150107
CrystalLLM-with-sg,formula_LiMnRh2_gen_11534_relaxed__1_relaxed.cif,-0.0022654831,-1.2713819011056595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnRh2_gen_11534_relaxed__1_relaxed.cif,-0.014850333,LiMnRh2_gen_11534_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Na5Ga5Ge4_gen_171_relaxed__1_relaxed.cif,-0.0010889247,-0.5602040389706564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Ga5Ge4_gen_171_relaxed__1_relaxed.cif,-0.17612512,Na5Ga5Ge4_gen_171_relaxed__1,4.733333333333333,1.8427033281447003
CrystalLLM-with-sg,formula_Na2LiTaS4_gen_4966_relaxed__1_relaxed.cif,0.9994699,-0.0434581747047963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2LiTaS4_gen_4966_relaxed__1_relaxed.cif,-1.3857801,Na2LiTaS4_gen_4966_relaxed__1,2.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_MgSc2Cd_gen_2883_relaxed__1_relaxed.cif,-0.00040209293,-2.067964434964486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSc2Cd_gen_2883_relaxed__1_relaxed.cif,-0.06262413,MgSc2Cd_gen_2883_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_MgTi(MoO3)2_gen_5195_relaxed__1_relaxed.cif,0.0071591474,-0.9071075661263276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTi(MoO3)2_gen_5195_relaxed__1_relaxed.cif,-2.239716,MgTi(MoO3)2_gen_5195_relaxed__1,3.75,1.479019945774904
CrystalLLM-with-sg,formula_MgPd2_gen_8797_relaxed__1_relaxed.cif,-0.00072403625,-2.036807105553581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgPd2_gen_8797_relaxed__1_relaxed.cif,-0.5975327,MgPd2_gen_8797_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na(CdHg)2_gen_1208_relaxed__1_relaxed.cif,-0.0017790273,-0.5476305840085433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(CdHg)2_gen_1208_relaxed__1_relaxed.cif,-0.015567377,Na(CdHg)2_gen_1208_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgZnCd_gen_6554_relaxed__1_relaxed.cif,-0.0010315925,-1.1394335978520225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZnCd_gen_6554_relaxed__1_relaxed.cif,-0.083875716,MgZnCd_gen_6554_relaxed__1,8.666666666666666,3.9015666369065416
CrystalLLM-with-sg,formula_Mg2GaNi2_gen_2585_relaxed__1_relaxed.cif,-0.00015412644,-0.4191006873381684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2GaNi2_gen_2585_relaxed__1_relaxed.cif,-0.29860193,Mg2GaNi2_gen_2585_relaxed__1,4.8,1.8330302779823362
CrystalLLM-with-sg,formula_Na2SnTeSe5_gen_3525_relaxed__1_relaxed.cif,0.9983227,-1.2078870937259294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SnTeSe5_gen_3525_relaxed__1_relaxed.cif,-0.85201085,Na2SnTeSe5_gen_3525_relaxed__1,2.625,1.3169567191065923
CrystalLLM-with-sg,formula_Mg3MnI8_gen_11670_relaxed__1_relaxed.cif,0.9986427,-0.0678957250487924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3MnI8_gen_11670_relaxed__1_relaxed.cif,-0.75721395,Mg3MnI8_gen_11670_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_MgMn2FeO4_gen_8347_relaxed__1_relaxed.cif,0.0047064684,-1.1872832516063457e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgMn2FeO4_gen_8347_relaxed__1_relaxed.cif,-2.1203842,MgMn2FeO4_gen_8347_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MnV3Au_gen_565_relaxed__1_relaxed.cif,-0.00029428676,-1.520557659550796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnV3Au_gen_565_relaxed__1_relaxed.cif,-0.036630288,MnV3Au_gen_565_relaxed__1,10.285714285714286,1.2777531299998797
CrystalLLM-with-sg,formula_Mg2AlNi2_gen_9936_relaxed__1_relaxed.cif,-0.00037376583,-1.8234875912157537e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2AlNi2_gen_9936_relaxed__1_relaxed.cif,-0.3139997,Mg2AlNi2_gen_9936_relaxed__1,4.8,1.8330302779823362
CrystalLLM-with-sg,formula_Mg6GaGe_gen_5557_relaxed__1_relaxed.cif,-0.0005924329,-3.191018604135672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg6GaGe_gen_5557_relaxed__1_relaxed.cif,-0.1335304,Mg6GaGe_gen_5557_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_MnAl4CuS8_gen_10421_relaxed__1_relaxed.cif,0.0013796352,-0.1202021133472991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAl4CuS8_gen_10421_relaxed__1_relaxed.cif,-0.7568065,MnAl4CuS8_gen_10421_relaxed__1,4.0,0.9258200997725514
CrystalLLM-with-sg,formula_LiPF6_gen_11114_relaxed__1_relaxed.cif,1.0020343,-0.4320348893571637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPF6_gen_11114_relaxed__1_relaxed.cif,-3.063318,LiPF6_gen_11114_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Na2O2_gen_11906_relaxed__1_relaxed.cif,-0.0014238507,4.648114002592836e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2O2_gen_11906_relaxed__1_relaxed.cif,-1.1887608,Na2O2_gen_11906_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgTl3Zn(RhO4)3_gen_10112_relaxed__1_relaxed.cif,-4.245341e-05,-0.049610886891628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTl3Zn(RhO4)3_gen_10112_relaxed__1_relaxed.cif,-1.4412179,MgTl3Zn(RhO4)3_gen_10112_relaxed__1,3.45,1.3219304066402287
CrystalLLM-with-sg,formula_MgMnRh2_gen_8167_relaxed__1_relaxed.cif,-0.0012228936,-4.764870982735912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgMnRh2_gen_8167_relaxed__1_relaxed.cif,0.63833606,MgMnRh2_gen_8167_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Na2Zr(CuSe2)2_gen_7200_relaxed__1_relaxed.cif,1.001406,-2.4503330264053163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Zr(CuSe2)2_gen_7200_relaxed__1_relaxed.cif,-1.0346185,Na2Zr(CuSe2)2_gen_7200_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Mg2Ga_gen_1159_relaxed__1_relaxed.cif,-0.00071793795,-1.7215720657808416e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Ga_gen_1159_relaxed__1_relaxed.cif,-0.12834997,Mg2Ga_gen_1159_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na4LaCe3Se8_gen_7448_relaxed__1_relaxed.cif,-6.753951e-05,-1.6062305274872746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4LaCe3Se8_gen_7448_relaxed__1_relaxed.cif,-1.2448882,Na4LaCe3Se8_gen_7448_relaxed__1,2.6153846153846154,1.3323467750529823
CrystalLLM-with-sg,formula_Mg4Ag2Pb5_gen_5638_relaxed__1_relaxed.cif,-0.00016776472,-0.7411460242484208,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg4Ag2Pb5_gen_5638_relaxed__1_relaxed.cif,-0.093810506,Mg4Ag2Pb5_gen_5638_relaxed__1,5.428571428571429,1.9166296949998198
CrystalLLM-with-sg,formula_LiY2HfAl_gen_215_relaxed__1_relaxed.cif,-0.0021451786,-5.6812247035464125,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY2HfAl_gen_215_relaxed__1_relaxed.cif,0.6216674,LiY2HfAl_gen_215_relaxed__1,4.0,4.0
CrystalLLM-with-sg,formula_Mg7Cd5_gen_3743_relaxed__1_relaxed.cif,7.911399e-05,-1.777817402530964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg7Cd5_gen_3743_relaxed__1_relaxed.cif,-0.050848946,Mg7Cd5_gen_3743_relaxed__1,6.0,2.23606797749979
CrystalLLM-with-sg,formula_MgTiNbV4O11_gen_10619_relaxed__1_relaxed.cif,0.9996147,-0.1703657805212004,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTiNbV4O11_gen_10619_relaxed__1_relaxed.cif,-2.5893426,MgTiNbV4O11_gen_10619_relaxed__1,2.85,1.1079259903080168
CrystalLLM-with-sg,formula_LiY(AgI3)2_gen_7617_relaxed__1_relaxed.cif,0.99918294,-1.430079549881589e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY(AgI3)2_gen_7617_relaxed__1_relaxed.cif,-1.0756216,LiY(AgI3)2_gen_7617_relaxed__1,2.4,1.9595917942265422
CrystalLLM-with-sg,formula_Na6Tl6PbAu_gen_8665_relaxed__1_relaxed.cif,-0.00053534284,-0.0234611863637835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na6Tl6PbAu_gen_8665_relaxed__1_relaxed.cif,-0.18559457,Na6Tl6PbAu_gen_8665_relaxed__1,7.75,2.203217344400381
CrystalLLM-with-sg,formula_MnHgPdAu_gen_9018_relaxed__1_relaxed.cif,-0.00020865723,-3.2348909458531314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnHgPdAu_gen_9018_relaxed__1_relaxed.cif,0.037353978,MnHgPdAu_gen_9018_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_MgAgAu4_gen_2196_relaxed__1_relaxed.cif,0.0016924813,-4.165458516974824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAgAu4_gen_2196_relaxed__1_relaxed.cif,0.07610834,MgAgAu4_gen_2196_relaxed__1,2.6666666666666665,1.49071198499986
CrystalLLM-with-sg,formula_Na(CdAg)2_gen_7821_relaxed__1_relaxed.cif,-0.0012664646,-9.212440693302581e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(CdAg)2_gen_7821_relaxed__1_relaxed.cif,-0.0908008,Na(CdAg)2_gen_7821_relaxed__1,8.0,1.0954451150103321
CrystalLLM-with-sg,formula_LiTm4Si6Os5_gen_9617_relaxed__1_relaxed.cif,5.294755e-05,-2.9506668082408964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTm4Si6Os5_gen_9617_relaxed__1_relaxed.cif,-0.4865634,LiTm4Si6Os5_gen_9617_relaxed__1,5.2,2.5612496949731396
CrystalLLM-with-sg,formula_LiMg2Pd_gen_2823_relaxed__1_relaxed.cif,-0.0006955527,-0.9302953681000752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMg2Pd_gen_2823_relaxed__1_relaxed.cif,-0.26634437,LiMg2Pd_gen_2823_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_Mg2AlPt2_gen_8693_relaxed__1_relaxed.cif,-0.0010950863,-0.689860207975955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2AlPt2_gen_8693_relaxed__1_relaxed.cif,-0.8071381,Mg2AlPt2_gen_8693_relaxed__1,5.2,0.7483314773547882
CrystalLLM-with-sg,formula_LuTlInAg_gen_11487_relaxed__1_relaxed.cif,0.00012944266,-3.496283047952032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuTlInAg_gen_11487_relaxed__1_relaxed.cif,0.5128714,LuTlInAg_gen_11487_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_Mg2Ir3Ru_gen_2480_relaxed__1_relaxed.cif,0.00023430213,-4.679939505118172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Ir3Ru_gen_2480_relaxed__1_relaxed.cif,-0.24318662,Mg2Ir3Ru_gen_2480_relaxed__1,8.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_Na7Ta3(NO4)2_gen_1282_relaxed__1_relaxed.cif,0.9987198,-0.5167843762806322,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na7Ta3(NO4)2_gen_1282_relaxed__1_relaxed.cif,-2.3431628,Na7Ta3(NO4)2_gen_1282_relaxed__1,2.2941176470588234,1.2254509797646858
CrystalLLM-with-sg,formula_LiYbCuRh_gen_11813_relaxed__1_relaxed.cif,-0.0027313456,-2.946110452723712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYbCuRh_gen_11813_relaxed__1_relaxed.cif,-0.07571025,LiYbCuRh_gen_11813_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MnZnN2_gen_8786_relaxed__1_relaxed.cif,-0.0007110648,-0.5361781985012565,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnZnN2_gen_8786_relaxed__1_relaxed.cif,-0.3035125,MnZnN2_gen_8786_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_LiSm(SiNi)2_gen_7376_relaxed__1_relaxed.cif,0.0002085492,-1.460650977443599e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSm(SiNi)2_gen_7376_relaxed__1_relaxed.cif,-0.65422976,LiSm(SiNi)2_gen_7376_relaxed__1,7.666666666666667,3.2998316455372216
CrystalLLM-with-sg,formula_MoPd4W_gen_6534_relaxed__1_relaxed.cif,0.00067467615,-2.3251176111174403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MoPd4W_gen_6534_relaxed__1_relaxed.cif,-0.07480077,MoPd4W_gen_6534_relaxed__1,8.8,1.9390719429665317
CrystalLLM-with-sg,formula_MnNi8_gen_4785_relaxed__1_relaxed.cif,-0.00022077933,-5.422904645204894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnNi8_gen_4785_relaxed__1_relaxed.cif,0.8128673,MnNi8_gen_4785_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_LiRu_gen_5932_relaxed__1_relaxed.cif,-0.0010849088,-0.8902321101508797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiRu_gen_5932_relaxed__1_relaxed.cif,0.007516578,LiRu_gen_5932_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2LiGaSb2_gen_1138_relaxed__1_relaxed.cif,-0.0039333627,-4.383715004778637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2LiGaSb2_gen_1138_relaxed__1_relaxed.cif,0.076411024,Na2LiGaSb2_gen_1138_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_MgTlIn2_gen_7833_relaxed__1_relaxed.cif,-0.0006920472,-2.2842980925083025,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTlIn2_gen_7833_relaxed__1_relaxed.cif,0.09163639,MgTlIn2_gen_7833_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_LiPr2MgTe4_gen_11030_relaxed__1_relaxed.cif,1.0004336,-4.54976286122776,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr2MgTe4_gen_11030_relaxed__1_relaxed.cif,-1.2993896,LiPr2MgTe4_gen_11030_relaxed__1,2.75,1.6393596310755
CrystalLLM-with-sg,formula_Na2AgSb4Pt3_gen_4612_relaxed__1_relaxed.cif,-0.0016062707,-1.3629523419163596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2AgSb4Pt3_gen_4612_relaxed__1_relaxed.cif,-0.45350757,Na2AgSb4Pt3_gen_4612_relaxed__1,4.461538461538462,1.8652854850741758
CrystalLLM-with-sg,formula_MnTl2SnSe4_gen_5883_relaxed__1_relaxed.cif,0.0022838674,-0.6258199428508108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTl2SnSe4_gen_5883_relaxed__1_relaxed.cif,-0.5239536,MnTl2SnSe4_gen_5883_relaxed__1,3.6,1.3564659966250536
CrystalLLM-with-sg,formula_LiNdHo2_gen_5293_relaxed__1_relaxed.cif,-0.0016492158,-8.34248911752374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNdHo2_gen_5293_relaxed__1_relaxed.cif,0.12460923,LiNdHo2_gen_5293_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Na2InFeO4_gen_9634_relaxed__1_relaxed.cif,0.9993721,-5.2677104248729064e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2InFeO4_gen_9634_relaxed__1_relaxed.cif,-1.9011481,Na2InFeO4_gen_9634_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_MnHgAsO4_gen_10749_relaxed__1_relaxed.cif,0.99123704,-6.120428121762299,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnHgAsO4_gen_10749_relaxed__1_relaxed.cif,-1.3554815,MnHgAsO4_gen_10749_relaxed__1,3.75,0.9682458365518543
CrystalLLM-with-sg,formula_MgPbF6_gen_10317_relaxed__1_relaxed.cif,0.9990715,-5.643869201984068,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgPbF6_gen_10317_relaxed__1_relaxed.cif,-2.3704722,MgPbF6_gen_10317_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_MgTiSn_gen_9591_relaxed__1_relaxed.cif,-0.00013475493,-0.3071535602326763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTiSn_gen_9591_relaxed__1_relaxed.cif,-0.15744808,MgTiSn_gen_9591_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_LiTa(NiP)2_gen_11587_relaxed__1_relaxed.cif,-0.00062821805,-1.3445813976700305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTa(NiP)2_gen_11587_relaxed__1_relaxed.cif,-0.7032014,LiTa(NiP)2_gen_11587_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_Mn3Tl2I11_gen_9863_relaxed__1_relaxed.cif,0.9995171,-0.0980542184643923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3Tl2I11_gen_9863_relaxed__1_relaxed.cif,-0.6706346,Mn3Tl2I11_gen_9863_relaxed__1,2.0714285714285716,1.0996288798814753
CrystalLLM-with-sg,formula_LuBPd5_gen_3188_relaxed__1_relaxed.cif,-0.00025441498,-1.2699917546563984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuBPd5_gen_3188_relaxed__1_relaxed.cif,-0.6963502,LuBPd5_gen_3188_relaxed__1,3.5,2.9860788111948193
CrystalLLM-with-sg,formula_Na2SrTl8_gen_146_relaxed__1_relaxed.cif,-0.001510486,-4.0603672351488344e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SrTl8_gen_146_relaxed__1_relaxed.cif,-0.24354887,Na2SrTl8_gen_146_relaxed__1,5.714285714285714,2.1852940772540506
CrystalLLM-with-sg,formula_MnAlRh2_gen_3660_relaxed__1_relaxed.cif,-0.0015408695,-1.1255888086697513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAlRh2_gen_3660_relaxed__1_relaxed.cif,-0.64296675,MnAlRh2_gen_3660_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na2Pr5Tl11_gen_6471_relaxed__1_relaxed.cif,0.00035674125,-0.5156322264370247,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Pr5Tl11_gen_6471_relaxed__1_relaxed.cif,-0.31749114,Na2Pr5Tl11_gen_6471_relaxed__1,7.636363636363637,1.9198829165402616
CrystalLLM-with-sg,formula_LuRh4Pb_gen_11331_relaxed__1_relaxed.cif,-0.00062814355,1.1980846146953817e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuRh4Pb_gen_11331_relaxed__1_relaxed.cif,-0.6827719,LuRh4Pb_gen_11331_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Lu(SiPt)2_gen_10411_relaxed__1_relaxed.cif,-0.0004640855,-0.3642175562354186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu(SiPt)2_gen_10411_relaxed__1_relaxed.cif,-1.1398486,Lu(SiPt)2_gen_10411_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na4B5P2C_gen_4623_relaxed__1_relaxed.cif,0.00032284483,-0.27488765368142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4B5P2C_gen_4623_relaxed__1_relaxed.cif,0.09284988,Na4B5P2C_gen_4623_relaxed__1,4.090909090909091,2.2342192231717286
CrystalLLM-with-sg,formula_Mg2CdTeO6_gen_6222_relaxed__1_relaxed.cif,0.00066524,-0.9905768623583978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2CdTeO6_gen_6222_relaxed__1_relaxed.cif,-0.9040599,Mg2CdTeO6_gen_6222_relaxed__1,1.8333333333333333,1.8633899812498247
CrystalLLM-with-sg,formula_Mg2HgCl6_gen_9303_relaxed__1_relaxed.cif,0.9985182,-2.253165872700969,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2HgCl6_gen_9303_relaxed__1_relaxed.cif,-1.6816251,Mg2HgCl6_gen_9303_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_LiPrTe_gen_6622_relaxed__1_relaxed.cif,0.0023041777,-2.47054207374678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrTe_gen_6622_relaxed__1_relaxed.cif,-1.1926252,LiPrTe_gen_6622_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_MgNi2HPd_gen_10292_relaxed__1_relaxed.cif,-0.000639718,-2.672077690720372e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgNi2HPd_gen_10292_relaxed__1_relaxed.cif,-0.31422198,MgNi2HPd_gen_10292_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_LiSmZnRh2_gen_4449_relaxed__1_relaxed.cif,-0.0010050908,-1.217987748913191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSmZnRh2_gen_4449_relaxed__1_relaxed.cif,-0.5165037,LiSmZnRh2_gen_4449_relaxed__1,5.2,2.785677655436824
CrystalLLM-with-sg,formula_MgCdPbF6_gen_4247_relaxed__1_relaxed.cif,1.0005194,-0.6949702402076852,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCdPbF6_gen_4247_relaxed__1_relaxed.cif,-2.9701338,MgCdPbF6_gen_4247_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-with-sg,formula_LiTl(AgCl3)2_gen_618_relaxed__1_relaxed.cif,1.0008186,-0.0584494408160409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTl(AgCl3)2_gen_618_relaxed__1_relaxed.cif,-1.1412697,LiTl(AgCl3)2_gen_618_relaxed__1,3.0,0.816496580927726
CrystalLLM-with-sg,formula_Na2TmAgF6_gen_6154_relaxed__1_relaxed.cif,0.99985754,-1.3312640548804933,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TmAgF6_gen_6154_relaxed__1_relaxed.cif,-2.1247218,Na2TmAgF6_gen_6154_relaxed__1,3.0,0.8660254037844386
CrystalLLM-with-sg,formula_Mg2Zr3VN6_gen_9474_relaxed__1_relaxed.cif,-0.0011545718,-6.278253894150978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Zr3VN6_gen_9474_relaxed__1_relaxed.cif,-0.65228343,Mg2Zr3VN6_gen_9474_relaxed__1,2.25,0.6614378277661477
CrystalLLM-with-sg,formula_LiZrAg4_gen_6220_relaxed__1_relaxed.cif,0.0010521561,-5.500620033542046,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZrAg4_gen_6220_relaxed__1_relaxed.cif,-0.11574645,LiZrAg4_gen_6220_relaxed__1,8.0,1.1547005383792515
CrystalLLM-with-sg,formula_Mg2Zn2Cd2In_gen_5088_relaxed__1_relaxed.cif,-0.0017924346,-0.694566684281136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Zn2Cd2In_gen_5088_relaxed__1_relaxed.cif,-0.038262144,Mg2Zn2Cd2In_gen_5088_relaxed__1,5.166666666666667,2.1921577396609844
CrystalLLM-with-sg,formula_LiSmY5TlS10_gen_7695_relaxed__1_relaxed.cif,1.0016567,-0.0954347652469285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSmY5TlS10_gen_7695_relaxed__1_relaxed.cif,-1.9505712,LiSmY5TlS10_gen_7695_relaxed__1,3.7058823529411766,1.3179621472004752
CrystalLLM-with-sg,formula_Na5(RhO)3_gen_3800_relaxed__1_relaxed.cif,-4.9035996e-05,-6.923338390609491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5(RhO)3_gen_3800_relaxed__1_relaxed.cif,-0.9323932,Na5(RhO)3_gen_3800_relaxed__1,3.625,2.595067436503337
CrystalLLM-with-sg,formula_MnFePt2_gen_10148_relaxed__1_relaxed.cif,-0.0017423779,-7.26621428120105e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnFePt2_gen_10148_relaxed__1_relaxed.cif,-0.27567905,MnFePt2_gen_10148_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na3La5Rh2_gen_3020_relaxed__1_relaxed.cif,-0.0010790415,-0.3000447619970436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3La5Rh2_gen_3020_relaxed__1_relaxed.cif,-0.39969295,Na3La5Rh2_gen_3020_relaxed__1,3.4166666666666665,2.396467307424734
CrystalLLM-with-sg,formula_LuMg3_gen_5426_relaxed__1_relaxed.cif,-0.00026693195,-6.174856594590115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuMg3_gen_5426_relaxed__1_relaxed.cif,-0.0075834394,LuMg3_gen_5426_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Mn7Al_gen_7227_relaxed__1_relaxed.cif,-0.001833234,9.239696867415205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn7Al_gen_7227_relaxed__1_relaxed.cif,0.18954632,Mn7Al_gen_7227_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Na3Y4ErTe8_gen_4721_relaxed__1_relaxed.cif,0.005637616,-1.3366318132471838e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Y4ErTe8_gen_4721_relaxed__1_relaxed.cif,-1.5072668,Na3Y4ErTe8_gen_4721_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LuHfZn2_gen_11799_relaxed__1_relaxed.cif,-0.0018724091,-6.628908742943733e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuHfZn2_gen_11799_relaxed__1_relaxed.cif,-0.31778434,LuHfZn2_gen_11799_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Na3HgAu2_gen_2279_relaxed__1_relaxed.cif,-0.0020300634,-1.3159437349458771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3HgAu2_gen_2279_relaxed__1_relaxed.cif,-0.24962698,Na3HgAu2_gen_2279_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Lu2CdPt_gen_11003_relaxed__1_relaxed.cif,-0.00040167198,-0.4790290898345417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2CdPt_gen_11003_relaxed__1_relaxed.cif,-0.86688447,Lu2CdPt_gen_11003_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiMnGe2_gen_3333_relaxed__1_relaxed.cif,-0.00016158074,-3.1168707970746143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnGe2_gen_3333_relaxed__1_relaxed.cif,-0.12105261,LiMnGe2_gen_3333_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_LiTl4Cu3S4_gen_8612_relaxed__1_relaxed.cif,-0.0032877475,-2.9475017793973635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTl4Cu3S4_gen_8612_relaxed__1_relaxed.cif,-0.4418923,LiTl4Cu3S4_gen_8612_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_LiTmPb_gen_6243_relaxed__1_relaxed.cif,0.0011760443,-0.6107897757285359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTmPb_gen_6243_relaxed__1_relaxed.cif,-0.42924047,LiTmPb_gen_6243_relaxed__1,8.0,2.943920288775949
CrystalLLM-with-sg,formula_LiTm2Cl4_gen_6805_relaxed__1_relaxed.cif,-0.0008282326,-0.1330231433838731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTm2Cl4_gen_6805_relaxed__1_relaxed.cif,-2.0167956,LiTm2Cl4_gen_6805_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_Mn7O4F7_gen_7470_relaxed__1_relaxed.cif,1.0007123,-0.0580312757166708,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn7O4F7_gen_7470_relaxed__1_relaxed.cif,-2.5027912,Mn7O4F7_gen_7470_relaxed__1,3.111111111111111,0.9938079899999066
CrystalLLM-with-sg,formula_LiLaZnGe2_gen_7089_relaxed__1_relaxed.cif,-0.00013949722,-1.3947210665345362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaZnGe2_gen_7089_relaxed__1_relaxed.cif,-0.7171186,LiLaZnGe2_gen_7089_relaxed__1,3.6666666666666665,1.7950549357115015
CrystalLLM-with-sg,formula_MgMn(RuO4)2_gen_10914_relaxed__1_relaxed.cif,-0.0009425096,-10.777825518766488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgMn(RuO4)2_gen_10914_relaxed__1_relaxed.cif,-0.8285011,MgMn(RuO4)2_gen_10914_relaxed__1,1.7142857142857142,0.45175395145262565
CrystalLLM-with-sg,formula_LiNd2Ho_gen_6776_relaxed__1_relaxed.cif,-0.001788646,-2.052060145210135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNd2Ho_gen_6776_relaxed__1_relaxed.cif,0.826141,LiNd2Ho_gen_6776_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Mg2InPd3_gen_11800_relaxed__1_relaxed.cif,-0.00028151274,-1.9985144103218424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2InPd3_gen_11800_relaxed__1_relaxed.cif,-0.63428324,Mg2InPd3_gen_11800_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Na2LaPr_gen_10750_relaxed__1_relaxed.cif,-0.0007221103,-0.502972074039936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2LaPr_gen_10750_relaxed__1_relaxed.cif,0.51647854,Na2LaPr_gen_10750_relaxed__1,4.5,1.118033988749895
CrystalLLM-with-sg,formula_MgAl2Ag_gen_1547_relaxed__1_relaxed.cif,0.0009533018,-0.0333893647952816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAl2Ag_gen_1547_relaxed__1_relaxed.cif,-0.12370202,MgAl2Ag_gen_1547_relaxed__1,9.333333333333334,1.4907119849998596
CrystalLLM-with-sg,formula_LiSm(ScPt2)2_gen_5340_relaxed__1_relaxed.cif,-0.00082113594,-1.388688999179346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSm(ScPt2)2_gen_5340_relaxed__1_relaxed.cif,-0.8940573,LiSm(ScPt2)2_gen_5340_relaxed__1,4.0,2.70801280154532
CrystalLLM-with-sg,formula_Na3Tb2ScO6_gen_776_relaxed__1_relaxed.cif,-0.002140049,-2.6930854871348544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Tb2ScO6_gen_776_relaxed__1_relaxed.cif,-2.5624,Na3Tb2ScO6_gen_776_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_LiY2Ga_gen_9472_relaxed__1_relaxed.cif,-0.0011881627,-0.6663320780457452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY2Ga_gen_9472_relaxed__1_relaxed.cif,0.11033189,LiY2Ga_gen_9472_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Mg2MnNi3_gen_7853_relaxed__1_relaxed.cif,8.743629e-05,-1.585794509989352e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2MnNi3_gen_7853_relaxed__1_relaxed.cif,-0.1809326,Mg2MnNi3_gen_7853_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_MnSbPd5_gen_5103_relaxed__1_relaxed.cif,-0.0013122521,-1.33443955481416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnSbPd5_gen_5103_relaxed__1_relaxed.cif,-0.35051388,MnSbPd5_gen_5103_relaxed__1,8.571428571428571,0.9035079029052512
CrystalLLM-with-sg,formula_LuSnRuRh_gen_6383_relaxed__1_relaxed.cif,0.00013786182,-2.558378222757891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuSnRuRh_gen_6383_relaxed__1_relaxed.cif,-0.45705014,LuSnRuRh_gen_6383_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiMgNi2_gen_9463_relaxed__1_relaxed.cif,7.113442e-05,-1.803181799431903e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgNi2_gen_9463_relaxed__1_relaxed.cif,-0.12725928,LiMgNi2_gen_9463_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MgHgS2_gen_9054_relaxed__1_relaxed.cif,1.0039268,-0.2434787161851083,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgHgS2_gen_9054_relaxed__1_relaxed.cif,-1.0818532,MgHgS2_gen_9054_relaxed__1,3.5,1.118033988749895
CrystalLLM-with-sg,formula_Na7AsSF2_gen_9787_relaxed__1_relaxed.cif,1.0001981,-0.5565186599240646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na7AsSF2_gen_9787_relaxed__1_relaxed.cif,-2.3039646,Na7AsSF2_gen_9787_relaxed__1,2.875,1.5761900266148114
CrystalLLM-with-sg,formula_Mg2AgAu5_gen_11649_relaxed__1_relaxed.cif,-0.00077918544,8.085346624220355e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2AgAu5_gen_11649_relaxed__1_relaxed.cif,-0.2741557,Mg2AgAu5_gen_11649_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2La4CeTe9_gen_1278_relaxed__1_relaxed.cif,1.000382,-0.0304614664068689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2La4CeTe9_gen_1278_relaxed__1_relaxed.cif,-1.5828295,Na2La4CeTe9_gen_1278_relaxed__1,4.615384615384615,1.688807569238473
CrystalLLM-with-sg,formula_LiPr2Te3_gen_8847_relaxed__1_relaxed.cif,0.9980664,-0.0150337330611861,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr2Te3_gen_8847_relaxed__1_relaxed.cif,-1.3601632,LiPr2Te3_gen_8847_relaxed__1,4.166666666666667,1.0671873729054746
CrystalLLM-with-sg,formula_LiLaMg14_gen_8366_relaxed__1_relaxed.cif,-0.0003506355,-1.8994269623391185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaMg14_gen_8366_relaxed__1_relaxed.cif,-0.053707376,LiLaMg14_gen_8366_relaxed__1,6.125,3.7893765978060294
CrystalLLM-with-sg,formula_LiTbPtAu_gen_5486_relaxed__1_relaxed.cif,-0.0025398657,-7.627648831944877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTbPtAu_gen_5486_relaxed__1_relaxed.cif,-0.54368025,LiTbPtAu_gen_5486_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_MnTeO3_gen_9102_relaxed__1_relaxed.cif,0.0022742823,-0.7866482949926007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTeO3_gen_9102_relaxed__1_relaxed.cif,-1.6516666,MnTeO3_gen_9102_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_MgPd4Au_gen_5467_relaxed__1_relaxed.cif,-0.00036472455,-9.30574601270161e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgPd4Au_gen_5467_relaxed__1_relaxed.cif,-0.5088172,MgPd4Au_gen_5467_relaxed__1,10.5,0.8660254037844386
CrystalLLM-with-sg,formula_LiZnF3_gen_8383_relaxed__1_relaxed.cif,0.9977133,-3.8311936164473934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnF3_gen_8383_relaxed__1_relaxed.cif,-2.3883195,LiZnF3_gen_8383_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Na2TlPbCl8_gen_4845_relaxed__1_relaxed.cif,1.0007794,-1.862052959406551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlPbCl8_gen_4845_relaxed__1_relaxed.cif,-1.5412245,Na2TlPbCl8_gen_4845_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Na(AgHg)2_gen_5609_relaxed__1_relaxed.cif,-0.0015046336,-0.0099388424864448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(AgHg)2_gen_5609_relaxed__1_relaxed.cif,-0.086546384,Na(AgHg)2_gen_5609_relaxed__1,11.75,0.4330127018922193
CrystalLLM-with-sg,formula_LiMnPd2_gen_2280_relaxed__1_relaxed.cif,-0.00022606552,-1.0087689525791169e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnPd2_gen_2280_relaxed__1_relaxed.cif,-0.3727584,LiMnPd2_gen_2280_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MnBeVCl6_gen_3096_relaxed__1_relaxed.cif,0.99777913,-0.0530836460397936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnBeVCl6_gen_3096_relaxed__1_relaxed.cif,-1.6411239,MnBeVCl6_gen_3096_relaxed__1,2.3333333333333335,1.4907119849998598
CrystalLLM-with-sg,formula_LiLaTbRu_gen_5463_relaxed__1_relaxed.cif,-0.0006944947,-3.019691958459816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaTbRu_gen_5463_relaxed__1_relaxed.cif,-0.20107466,LiLaTbRu_gen_5463_relaxed__1,6.0,2.0976176963403033
CrystalLLM-with-sg,formula_LiSn3_gen_3628_relaxed__1_relaxed.cif,0.0010169297,-3.6483245171769056e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSn3_gen_3628_relaxed__1_relaxed.cif,-0.15829657,LiSn3_gen_3628_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiSc2Al_gen_1995_relaxed__1_relaxed.cif,0.0009363666,-2.5412729960579097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSc2Al_gen_1995_relaxed__1_relaxed.cif,-0.0069614053,LiSc2Al_gen_1995_relaxed__1,1.7142857142857142,1.749635530559413
CrystalLLM-with-sg,formula_Mg2Cu3SbTe6_gen_8669_relaxed__1_relaxed.cif,0.002966188,-1.0816733059435524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Cu3SbTe6_gen_8669_relaxed__1_relaxed.cif,-0.42119402,Mg2Cu3SbTe6_gen_8669_relaxed__1,3.4285714285714284,2.1946130708196026
CrystalLLM-with-sg,formula_MgSc3Co2_gen_6785_relaxed__1_relaxed.cif,-0.00023093075,-3.8691391087142697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSc3Co2_gen_6785_relaxed__1_relaxed.cif,-0.120581895,MgSc3Co2_gen_6785_relaxed__1,5.5,2.7838821814150108
CrystalLLM-with-sg,formula_LiZn2H2Pd5_gen_1316_relaxed__1_relaxed.cif,-0.0014988407,-24.84497062719928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZn2H2Pd5_gen_1316_relaxed__1_relaxed.cif,-0.41118547,LiZn2H2Pd5_gen_1316_relaxed__1,4.5,4.573474244670748
CrystalLLM-with-sg,formula_LuAg3_gen_8198_relaxed__1_relaxed.cif,-0.0009948313,-7.089177140486772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuAg3_gen_8198_relaxed__1_relaxed.cif,-0.2571736,LuAg3_gen_8198_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_Mn(PdAu)2_gen_10188_relaxed__1_relaxed.cif,0.00042605773,-6.577225345042776e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn(PdAu)2_gen_10188_relaxed__1_relaxed.cif,-0.13959557,Mn(PdAu)2_gen_10188_relaxed__1,11.5,1.02469507659596
CrystalLLM-with-sg,formula_Mn4Co_gen_6157_relaxed__1_relaxed.cif,-0.0026547574,-5.708689654444395,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn4Co_gen_6157_relaxed__1_relaxed.cif,0.21471444,Mn4Co_gen_6157_relaxed__1,6.571428571428571,1.8405855323893037
CrystalLLM-with-sg,formula_Mg5Zn6P2N7_gen_9051_relaxed__1_relaxed.cif,-0.0012321062,-1.2894927927176738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg5Zn6P2N7_gen_9051_relaxed__1_relaxed.cif,-0.056436107,Mg5Zn6P2N7_gen_9051_relaxed__1,1.9375,1.248436522214886
CrystalLLM-with-sg,formula_MgRhW_gen_1431_relaxed__1_relaxed.cif,0.0022436008,-1.4236438129280276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgRhW_gen_1431_relaxed__1_relaxed.cif,0.28881198,MgRhW_gen_1431_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiMnCrSe4_gen_11397_relaxed__1_relaxed.cif,0.00033134222,-0.1731907163409153,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnCrSe4_gen_11397_relaxed__1_relaxed.cif,-0.44335678,LiMnCrSe4_gen_11397_relaxed__1,4.8,0.9797958971132713
CrystalLLM-with-sg,formula_LiP_gen_1558_relaxed__1_relaxed.cif,0.0006845072,-8.47613997793315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiP_gen_1558_relaxed__1_relaxed.cif,-0.36173117,LiP_gen_1558_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_MnTl3Zn2Cl9_gen_495_relaxed__1_relaxed.cif,0.9995911,-0.2341903969744603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTl3Zn2Cl9_gen_495_relaxed__1_relaxed.cif,-1.3497912,MnTl3Zn2Cl9_gen_495_relaxed__1,2.1666666666666665,1.0671873729054748
CrystalLLM-with-sg,formula_Lu4S3Cl5_gen_8468_relaxed__1_relaxed.cif,0.99971426,-0.2608496282562031,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu4S3Cl5_gen_8468_relaxed__1_relaxed.cif,-2.3357415,Lu4S3Cl5_gen_8468_relaxed__1,3.4,1.1135528725660044
CrystalLLM-with-sg,formula_Mn3Be2CrFe10GeB3_gen_782_relaxed__1_relaxed.cif,-0.0013571456,-1.1410726362188264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3Be2CrFe10GeB3_gen_782_relaxed__1_relaxed.cif,-0.30642754,Mn3Be2CrFe10GeB3_gen_782_relaxed__1,2.5714285714285716,1.635074734608514
CrystalLLM-with-sg,formula_Na2LiI3_gen_9580_relaxed__1_relaxed.cif,0.9991131,-8.05866367578285e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2LiI3_gen_9580_relaxed__1_relaxed.cif,-1.1192039,Na2LiI3_gen_9580_relaxed__1,2.0,1.5491933384829668
CrystalLLM-with-sg,formula_Na2SiBPt6_gen_9421_relaxed__1_relaxed.cif,-0.004047323,-1.4031820604018763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SiBPt6_gen_9421_relaxed__1_relaxed.cif,0.15067571,Na2SiBPt6_gen_9421_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Mg5In4_gen_10792_relaxed__1_relaxed.cif,0.00019256398,-1.712622430919146e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg5In4_gen_10792_relaxed__1_relaxed.cif,-0.06506907,Mg5In4_gen_10792_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_N2_gen_559_relaxed__1_relaxed.cif,0.9997318,-0.8579621283415817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_N2_gen_559_relaxed__1_relaxed.cif,0.37094685,N2_gen_559_relaxed__1,2.4285714285714284,3.499271061118826
CrystalLLM-with-sg,formula_Na2LiH3F6_gen_1895_relaxed__1_relaxed.cif,1.0009267,-20.131331914700127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2LiH3F6_gen_1895_relaxed__1_relaxed.cif,-2.0369232,Na2LiH3F6_gen_1895_relaxed__1,2.7142857142857144,1.5779087167410373
CrystalLLM-with-sg,formula_MgScCuSe3_gen_5231_relaxed__1_relaxed.cif,0.995528,-1.9559892696826329,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgScCuSe3_gen_5231_relaxed__1_relaxed.cif,-0.96174324,MgScCuSe3_gen_5231_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-with-sg,formula_Mg2Tl5Pb2_gen_10125_relaxed__1_relaxed.cif,0.00057022274,-0.0273930251380381,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Tl5Pb2_gen_10125_relaxed__1_relaxed.cif,-0.0066747665,Mg2Tl5Pb2_gen_10125_relaxed__1,7.636363636363637,2.267266166061805
CrystalLLM-with-sg,formula_LiPrGe_gen_1340_relaxed__1_relaxed.cif,-0.0005601272,-1.035575461137744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrGe_gen_1340_relaxed__1_relaxed.cif,-0.5772163,LiPrGe_gen_1340_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Mn2VCo_gen_4382_relaxed__1_relaxed.cif,-0.0027771816,-5.730849130116648e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2VCo_gen_4382_relaxed__1_relaxed.cif,-0.14300624,Mn2VCo_gen_4382_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mg2NbVCr2(FeO6)2_gen_4480_relaxed__1_relaxed.cif,0.99914265,-0.2619717658493216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2NbVCr2(FeO6)2_gen_4480_relaxed__1_relaxed.cif,-2.2291665,Mg2NbVCr2(FeO6)2_gen_4480_relaxed__1,3.1578947368421053,1.4960705687949363
CrystalLLM-with-sg,formula_Mg(GaNi)2_gen_5710_relaxed__1_relaxed.cif,-1.0918826e-05,1.2063792687311544e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg(GaNi)2_gen_5710_relaxed__1_relaxed.cif,-0.37673712,Mg(GaNi)2_gen_5710_relaxed__1,7.6,3.2
CrystalLLM-with-sg,formula_Mg9Ag10_gen_330_relaxed__1_relaxed.cif,-0.00023872033,-0.0190320834003962,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg9Ag10_gen_330_relaxed__1_relaxed.cif,-0.16569184,Mg9Ag10_gen_330_relaxed__1,10.61111111111111,2.336637871645899
CrystalLLM-with-sg,formula_LuAg2Sn_gen_6953_relaxed__1_relaxed.cif,-0.0004176572,-0.4904126407613145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuAg2Sn_gen_6953_relaxed__1_relaxed.cif,-0.39349687,LuAg2Sn_gen_6953_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MnVPd6_gen_222_relaxed__1_relaxed.cif,-3.2790005e-05,-1.385057756488415e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnVPd6_gen_222_relaxed__1_relaxed.cif,-0.24699832,MnVPd6_gen_222_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiTbCe2Se5_gen_5328_relaxed__1_relaxed.cif,0.99600875,-0.2566225883195309,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTbCe2Se5_gen_5328_relaxed__1_relaxed.cif,-1.4336019,LiTbCe2Se5_gen_5328_relaxed__1,4.0,1.0
CrystalLLM-with-sg,formula_Na4Bi3Pd4_gen_2611_relaxed__1_relaxed.cif,-0.0013580099,-0.5274283699038473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Bi3Pd4_gen_2611_relaxed__1_relaxed.cif,-0.32146156,Na4Bi3Pd4_gen_2611_relaxed__1,4.909090909090909,0.6680426571226848
CrystalLLM-with-sg,formula_Na2CdInHg4_gen_567_relaxed__1_relaxed.cif,-0.0021585897,-0.2142819768634534,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CdInHg4_gen_567_relaxed__1_relaxed.cif,-0.1123537,Na2CdInHg4_gen_567_relaxed__1,6.833333333333333,1.4624940645653537
CrystalLLM-with-sg,formula_Mg2(InHg)7_gen_4762_relaxed__1_relaxed.cif,-0.0016488284,-0.7452131453544014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2(InHg)7_gen_4762_relaxed__1_relaxed.cif,-0.073722646,Mg2(InHg)7_gen_4762_relaxed__1,6.3125,1.1575161985907585
CrystalLLM-with-sg,formula_LiYTlCd_gen_10497_relaxed__1_relaxed.cif,-0.0012762398,-20.751614453873124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYTlCd_gen_10497_relaxed__1_relaxed.cif,0.2301794,LiYTlCd_gen_10497_relaxed__1,2.8,3.6
CrystalLLM-with-sg,formula_Mo2RuRh_gen_7383_relaxed__1_relaxed.cif,-0.0015489794,-4.844698460327713,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo2RuRh_gen_7383_relaxed__1_relaxed.cif,-0.15314244,Mo2RuRh_gen_7383_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Na13Sr2Li_gen_10828_relaxed__1_relaxed.cif,-0.003170047,-1.8578575236345944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na13Sr2Li_gen_10828_relaxed__1_relaxed.cif,0.010836914,Na13Sr2Li_gen_10828_relaxed__1,5.083333333333333,2.92854723180093
CrystalLLM-with-sg,formula_LuBiPt_gen_1139_relaxed__1_relaxed.cif,0.0003309436,-8.633314753447338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuBiPt_gen_1139_relaxed__1_relaxed.cif,-0.2560665,LuBiPt_gen_1139_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MnAl(SbO3)4_gen_4479_relaxed__1_relaxed.cif,1.0005593,-3.59841551231985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAl(SbO3)4_gen_4479_relaxed__1_relaxed.cif,-1.4471229,MnAl(SbO3)4_gen_4479_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiYbPb_gen_3617_relaxed__1_relaxed.cif,0.00043557584,-0.6621549700423992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYbPb_gen_3617_relaxed__1_relaxed.cif,-0.42591527,LiYbPb_gen_3617_relaxed__1,9.333333333333334,2.8674417556808756
CrystalLLM-with-sg,formula_Na2ScTi(VCl6)2_gen_3284_relaxed__1_relaxed.cif,1.0019315,-3.341103596158101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2ScTi(VCl6)2_gen_3284_relaxed__1_relaxed.cif,-1.5273468,Na2ScTi(VCl6)2_gen_3284_relaxed__1,2.869565217391304,1.295622993543595
CrystalLLM-with-sg,formula_Na5H2O3_gen_7919_relaxed__1_relaxed.cif,1.0002624,-1.4327468135599706,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5H2O3_gen_7919_relaxed__1_relaxed.cif,-1.2734901,Na5H2O3_gen_7919_relaxed__1,2.3529411764705883,2.167708914433915
CrystalLLM-with-sg,formula_MgV3O6_gen_8137_relaxed__1_relaxed.cif,0.9985596,-0.4695276618213084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgV3O6_gen_8137_relaxed__1_relaxed.cif,-2.5462859,MgV3O6_gen_8137_relaxed__1,2.8,1.16619037896906
CrystalLLM-with-sg,formula_Mn2CdAuN_gen_5971_relaxed__1_relaxed.cif,-0.0014105625,-8.475756104775928e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2CdAuN_gen_5971_relaxed__1_relaxed.cif,-0.11252014,Mn2CdAuN_gen_5971_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_Na2SrSn6_gen_4854_relaxed__1_relaxed.cif,0.0007805228,-0.7718598537684996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SrSn6_gen_4854_relaxed__1_relaxed.cif,-0.5016532,Na2SrSn6_gen_4854_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Na2TlCd4(SnHg)2_gen_10230_relaxed__1_relaxed.cif,-0.00025887787,-0.0305305712262293,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlCd4(SnHg)2_gen_10230_relaxed__1_relaxed.cif,-0.12316443,Na2TlCd4(SnHg)2_gen_10230_relaxed__1,6.0,2.9814239699997196
CrystalLLM-with-sg,formula_Na2Li9In2Hg7_gen_11141_relaxed__1_relaxed.cif,-0.0030880012,-0.0058883377284284,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Li9In2Hg7_gen_11141_relaxed__1_relaxed.cif,-0.24005432,Na2Li9In2Hg7_gen_11141_relaxed__1,6.277777777777778,2.3047187236323934
CrystalLLM-with-sg,formula_LuPt2_gen_8869_relaxed__1_relaxed.cif,-0.0010100789,-2.8841866562236186e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuPt2_gen_8869_relaxed__1_relaxed.cif,-1.28709,LuPt2_gen_8869_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgBi2W3O14_gen_9246_relaxed__1_relaxed.cif,0.99830234,-0.2677661118235212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBi2W3O14_gen_9246_relaxed__1_relaxed.cif,-1.396933,MgBi2W3O14_gen_9246_relaxed__1,2.05,1.1608186766243898
CrystalLLM-with-sg,formula_Na(ZnCd)2_gen_1090_relaxed__1_relaxed.cif,-0.0017409213,-1.510331729890769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(ZnCd)2_gen_1090_relaxed__1_relaxed.cif,-0.0664194,Na(ZnCd)2_gen_1090_relaxed__1,6.8,2.4
CrystalLLM-with-sg,formula_LiPr3Zn3In4_gen_2314_relaxed__1_relaxed.cif,-0.0020562336,-1.2288295124260222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr3Zn3In4_gen_2314_relaxed__1_relaxed.cif,-0.3272903,LiPr3Zn3In4_gen_2314_relaxed__1,5.166666666666667,2.852873794770615
CrystalLLM-with-sg,formula_Mg3Cd4_gen_8286_relaxed__1_relaxed.cif,-0.00079838187,-2.263386737368432,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3Cd4_gen_8286_relaxed__1_relaxed.cif,-0.059945747,Mg3Cd4_gen_8286_relaxed__1,8.538461538461538,2.3407883161081444
CrystalLLM-with-sg,formula_Mn3(TlSe2)2_gen_2711_relaxed__1_relaxed.cif,0.047931142,-0.0392345660574231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3(TlSe2)2_gen_2711_relaxed__1_relaxed.cif,-0.48637438,Mn3(TlSe2)2_gen_2711_relaxed__1,2.8,0.39999999999999997
CrystalLLM-with-sg,formula_Na2LiCd_gen_6980_relaxed__1_relaxed.cif,-0.0031130686,-1.6372050934609889e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2LiCd_gen_6980_relaxed__1_relaxed.cif,-0.07186191,Na2LiCd_gen_6980_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MgNi2H(CO3)4_gen_8586_relaxed__1_relaxed.cif,1.0000198,-0.332504960457652,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgNi2H(CO3)4_gen_8586_relaxed__1_relaxed.cif,-1.4059974,MgNi2H(CO3)4_gen_8586_relaxed__1,1.85,1.3143439428094914
CrystalLLM-with-sg,formula_LiMgHPd2_gen_5079_relaxed__1_relaxed.cif,-0.0016687214,-29.096068073355816,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgHPd2_gen_5079_relaxed__1_relaxed.cif,0.03738697,LiMgHPd2_gen_5079_relaxed__1,3.6,3.2000000000000006
CrystalLLM-with-sg,formula_Na2AgTeI6_gen_3901_relaxed__1_relaxed.cif,0.9986843,-0.3411192322579229,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2AgTeI6_gen_3901_relaxed__1_relaxed.cif,-0.94724107,Na2AgTeI6_gen_3901_relaxed__1,2.5,1.224744871391589
CrystalLLM-with-sg,formula_Na2Pt3_gen_2894_relaxed__1_relaxed.cif,-0.004594125,3.4683940095721634e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Pt3_gen_2894_relaxed__1_relaxed.cif,-0.251427,Na2Pt3_gen_2894_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Na3CdAgHg_gen_2025_relaxed__1_relaxed.cif,-0.0016372167,-0.2269459922760413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3CdAgHg_gen_2025_relaxed__1_relaxed.cif,-0.1801956,Na3CdAgHg_gen_2025_relaxed__1,5.5,2.9410882339705484
CrystalLLM-with-sg,formula_Lu_gen_8432_relaxed__1_relaxed.cif,-0.00032974035,-1.925718359153637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu_gen_8432_relaxed__1_relaxed.cif,0.023743153,Lu_gen_8432_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiTb2Tl_gen_7677_relaxed__1_relaxed.cif,-0.00053469464,-7.814402849654884e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb2Tl_gen_7677_relaxed__1_relaxed.cif,-0.09979716,LiTb2Tl_gen_7677_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Mg2Ga9Hg_gen_720_relaxed__1_relaxed.cif,-0.0007657893,-0.2695183143086946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Ga9Hg_gen_720_relaxed__1_relaxed.cif,-0.08705405,Mg2Ga9Hg_gen_720_relaxed__1,5.571428571428571,2.664965443739661
CrystalLLM-with-sg,formula_Na2Cu3Sb4Pd_gen_11426_relaxed__1_relaxed.cif,-0.00097549707,-1.37326767803143,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Cu3Sb4Pd_gen_11426_relaxed__1_relaxed.cif,-0.28961194,Na2Cu3Sb4Pd_gen_11426_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_MgBeIr_gen_6125_relaxed__1_relaxed.cif,0.0006642118,-3.6480526305373138,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBeIr_gen_6125_relaxed__1_relaxed.cif,-0.22739746,MgBeIr_gen_6125_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Na4CdHg_gen_4311_relaxed__1_relaxed.cif,-0.0033300556,-7.671218455115663e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4CdHg_gen_4311_relaxed__1_relaxed.cif,-0.18545678,Na4CdHg_gen_4311_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LiLaN_gen_6526_relaxed__1_relaxed.cif,-0.0016944371,-0.0080864483411993,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaN_gen_6526_relaxed__1_relaxed.cif,-1.0410929,LiLaN_gen_6526_relaxed__1,2.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_LiMg2(InHg)3_gen_8527_relaxed__1_relaxed.cif,-0.001042556,-0.7146471449069797,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMg2(InHg)3_gen_8527_relaxed__1_relaxed.cif,-0.19318861,LiMg2(InHg)3_gen_8527_relaxed__1,8.666666666666666,1.247219128924647
CrystalLLM-with-sg,formula_Na2GaBS4_gen_9214_relaxed__1_relaxed.cif,0.9981512,-0.1483705837390466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2GaBS4_gen_9214_relaxed__1_relaxed.cif,-0.9481536,Na2GaBS4_gen_9214_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_MgSc2Cu_gen_843_relaxed__1_relaxed.cif,-0.0007666126,-0.0596039706687058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSc2Cu_gen_843_relaxed__1_relaxed.cif,-0.17068864,MgSc2Cu_gen_843_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Mn2NiSe4_gen_1730_relaxed__1_relaxed.cif,-0.0013645738,-1.0154665890997865e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2NiSe4_gen_1730_relaxed__1_relaxed.cif,-0.12797791,Mn2NiSe4_gen_1730_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na2Sn4PdPt_gen_2791_relaxed__1_relaxed.cif,0.00057994574,-1.6953426515937162,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Sn4PdPt_gen_2791_relaxed__1_relaxed.cif,-0.44089097,Na2Sn4PdPt_gen_2791_relaxed__1,8.285714285714286,0.6998542122237651
CrystalLLM-with-sg,formula_Mg6CdGa3_gen_1243_relaxed__1_relaxed.cif,4.3105334e-05,-6.644943705579026e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg6CdGa3_gen_1243_relaxed__1_relaxed.cif,-0.13796228,Mg6CdGa3_gen_1243_relaxed__1,5.611111111111111,2.163815788238938
CrystalLLM-with-sg,formula_MnTlF3_gen_6003_relaxed__1_relaxed.cif,0.9998262,-9.724649877065869e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTlF3_gen_6003_relaxed__1_relaxed.cif,-2.6041584,MnTlF3_gen_6003_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_MoIrOs_gen_9687_relaxed__1_relaxed.cif,-0.00079767406,-4.725234558937847,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MoIrOs_gen_9687_relaxed__1_relaxed.cif,-0.15816765,MoIrOs_gen_9687_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Na2GaFeO4_gen_5748_relaxed__1_relaxed.cif,-0.0015499294,-3.920722658823736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2GaFeO4_gen_5748_relaxed__1_relaxed.cif,-0.99406266,Na2GaFeO4_gen_5748_relaxed__1,2.857142857142857,1.7261494247992246
CrystalLLM-with-sg,formula_MnIrOs_gen_7804_relaxed__1_relaxed.cif,-0.0022510886,-0.1032093075649662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnIrOs_gen_7804_relaxed__1_relaxed.cif,-0.23161568,MnIrOs_gen_7804_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MnNbSe4_gen_8420_relaxed__1_relaxed.cif,0.00044424087,-3.0509651718684845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnNbSe4_gen_8420_relaxed__1_relaxed.cif,-0.4133845,MnNbSe4_gen_8420_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na5TlHgPb2_gen_694_relaxed__1_relaxed.cif,-0.00023143739,-0.0163690896030314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5TlHgPb2_gen_694_relaxed__1_relaxed.cif,-0.18231842,Na5TlHgPb2_gen_694_relaxed__1,5.909090909090909,2.108620637226037
CrystalLLM-with-sg,formula_MoW_gen_8883_relaxed__1_relaxed.cif,-0.0010182485,-5.141524113628478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MoW_gen_8883_relaxed__1_relaxed.cif,1.3933297,MoW_gen_8883_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiY2ScHg4_gen_1798_relaxed__1_relaxed.cif,-0.0016896538,-1.229944267698427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY2ScHg4_gen_1798_relaxed__1_relaxed.cif,-0.19130069,LiY2ScHg4_gen_1798_relaxed__1,5.25,0.4330127018922193
CrystalLLM-with-sg,formula_Na2EuHf2F13_gen_10149_relaxed__1_relaxed.cif,1.0005791,-0.0737543357121754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2EuHf2F13_gen_10149_relaxed__1_relaxed.cif,-3.0473366,Na2EuHf2F13_gen_10149_relaxed__1,2.625,1.8666480653835098
CrystalLLM-with-sg,formula_Na3InH6_gen_3842_relaxed__1_relaxed.cif,0.99972105,-5.103063801681668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3InH6_gen_3842_relaxed__1_relaxed.cif,-0.13067698,Na3InH6_gen_3842_relaxed__1,2.2,1.5362291495737217
CrystalLLM-with-sg,formula_Na2Mn(IrS3)2_gen_1355_relaxed__1_relaxed.cif,0.00075426325,-6.951311457025327,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Mn(IrS3)2_gen_1355_relaxed__1_relaxed.cif,-0.9022851,Na2Mn(IrS3)2_gen_1355_relaxed__1,4.0,2.0976176963403033
CrystalLLM-with-sg,formula_MgBePt2_gen_2325_relaxed__1_relaxed.cif,-0.0010477491,-2.6341153215444826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBePt2_gen_2325_relaxed__1_relaxed.cif,-0.713485,MgBePt2_gen_2325_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na4Ta3MoN8_gen_3155_relaxed__1_relaxed.cif,-0.00015381724,-3.69676724637124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Ta3MoN8_gen_3155_relaxed__1_relaxed.cif,0.17046717,Na4Ta3MoN8_gen_3155_relaxed__1,2.1666666666666665,1.8633899812498247
CrystalLLM-with-sg,formula_Na2Tl4GaPb_gen_1429_relaxed__1_relaxed.cif,-2.4028122e-06,-1.2353821803841172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Tl4GaPb_gen_1429_relaxed__1_relaxed.cif,-0.0064686537,Na2Tl4GaPb_gen_1429_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_Na2DyGaTe4_gen_8176_relaxed__1_relaxed.cif,-0.0016246364,-2.162363050970767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2DyGaTe4_gen_8176_relaxed__1_relaxed.cif,-0.6116791,Na2DyGaTe4_gen_8176_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_MnAu5_gen_9851_relaxed__1_relaxed.cif,0.0005061552,-1.5115007828257787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAu5_gen_9851_relaxed__1_relaxed.cif,0.0030829012,MnAu5_gen_9851_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiNd2Ru_gen_1386_relaxed__1_relaxed.cif,0.008137394,-18.27679984206572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNd2Ru_gen_1386_relaxed__1_relaxed.cif,-0.30377603,LiNd2Ru_gen_1386_relaxed__1,4.0,4.546060565661952
CrystalLLM-with-sg,formula_Na2NiH2_gen_8547_relaxed__1_relaxed.cif,-0.0011318997,-17.173058465590692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2NiH2_gen_8547_relaxed__1_relaxed.cif,-0.059478298,Na2NiH2_gen_8547_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_MnCrCo2_gen_9854_relaxed__1_relaxed.cif,-0.0032677203,-5.482324546181289,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCrCo2_gen_9854_relaxed__1_relaxed.cif,0.99652183,MnCrCo2_gen_9854_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_MgTlHRh2_gen_7918_relaxed__1_relaxed.cif,-0.00013029203,-0.0641108211061251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTlHRh2_gen_7918_relaxed__1_relaxed.cif,-0.28105375,MgTlHRh2_gen_7918_relaxed__1,4.1,2.6627053911388696
CrystalLLM-with-sg,formula_Mg2(ScAu)3_gen_6930_relaxed__1_relaxed.cif,-0.00022644922,-1.5052347187380344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2(ScAu)3_gen_6930_relaxed__1_relaxed.cif,-0.73257744,Mg2(ScAu)3_gen_6930_relaxed__1,6.0,1.1547005383792515
CrystalLLM-with-sg,formula_LiScZnTe3_gen_7856_relaxed__1_relaxed.cif,0.99708176,-0.1141942574284403,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiScZnTe3_gen_7856_relaxed__1_relaxed.cif,-1.0110031,LiScZnTe3_gen_7856_relaxed__1,3.6666666666666665,0.74535599249993
CrystalLLM-with-sg,formula_LiPr2CuPd2_gen_1874_relaxed__1_relaxed.cif,0.0013121441,-1.7841582306850718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr2CuPd2_gen_1874_relaxed__1_relaxed.cif,-0.30443275,LiPr2CuPd2_gen_1874_relaxed__1,3.6666666666666665,2.1343747458109497
CrystalLLM-with-sg,formula_MnFe_gen_967_relaxed__1_relaxed.cif,-0.0020351075,-6.751457074268649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnFe_gen_967_relaxed__1_relaxed.cif,1.1297919,MnFe_gen_967_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_MnCu_gen_10856_relaxed__1_relaxed.cif,-0.0017092079,-0.8200648045069253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCu_gen_10856_relaxed__1_relaxed.cif,0.13954368,MnCu_gen_10856_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mn2NiRh_gen_11162_relaxed__1_relaxed.cif,-0.0020538494,-1.279550870337775e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2NiRh_gen_11162_relaxed__1_relaxed.cif,-0.14931469,Mn2NiRh_gen_11162_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MgPd7_gen_11352_relaxed__1_relaxed.cif,-0.0002519749,-1.2318284702436952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgPd7_gen_11352_relaxed__1_relaxed.cif,-0.5107862,MgPd7_gen_11352_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mg(POs)2_gen_653_relaxed__1_relaxed.cif,0.00023221225,5.007769810111788e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg(POs)2_gen_653_relaxed__1_relaxed.cif,-0.37448525,Mg(POs)2_gen_653_relaxed__1,7.2,5.418486873657627
CrystalLLM-with-sg,formula_MnTl4Ag3F12_gen_9976_relaxed__1_relaxed.cif,1.0006511,-0.1593298692736457,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTl4Ag3F12_gen_9976_relaxed__1_relaxed.cif,-1.9313434,MnTl4Ag3F12_gen_9976_relaxed__1,2.6842105263157894,1.3397812696166165
CrystalLLM-with-sg,formula_Na3Tb(YTe3)2_gen_10921_relaxed__1_relaxed.cif,0.9996582,-5.103334481798836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Tb(YTe3)2_gen_10921_relaxed__1_relaxed.cif,-1.0418398,Na3Tb(YTe3)2_gen_10921_relaxed__1,2.857142857142857,1.7261494247992248
CrystalLLM-with-sg,formula_Na2Li2Cd_gen_8032_relaxed__1_relaxed.cif,-0.0026211515,-1.6605623507486002e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Li2Cd_gen_8032_relaxed__1_relaxed.cif,-0.060460016,Na2Li2Cd_gen_8032_relaxed__1,6.8,0.39999999999999997
CrystalLLM-with-sg,formula_MgAg6Pd3Au10_gen_3876_relaxed__1_relaxed.cif,-0.0007762462,-3.969519836822612e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAg6Pd3Au10_gen_3876_relaxed__1_relaxed.cif,-0.13207349,MgAg6Pd3Au10_gen_3876_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2Sc2Bi2O_gen_5580_relaxed__1_relaxed.cif,-0.00014730915,-7.105178969910744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Sc2Bi2O_gen_5580_relaxed__1_relaxed.cif,-0.0027112216,Na2Sc2Bi2O_gen_5580_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-with-sg,formula_MgZr7_gen_5653_relaxed__1_relaxed.cif,0.0014559105,-2.1205088906576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZr7_gen_5653_relaxed__1_relaxed.cif,0.030752376,MgZr7_gen_5653_relaxed__1,7.428571428571429,3.0639443699324596
CrystalLLM-with-sg,formula_Lu2PdAu_gen_10213_relaxed__1_relaxed.cif,-0.00026518106,-0.726372110600012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2PdAu_gen_10213_relaxed__1_relaxed.cif,-0.9290321,Lu2PdAu_gen_10213_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiNd2Mg_gen_4347_relaxed__1_relaxed.cif,-0.001849506,-3.4994290624475064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNd2Mg_gen_4347_relaxed__1_relaxed.cif,0.5395808,LiNd2Mg_gen_4347_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_MnCdPt2_gen_9946_relaxed__1_relaxed.cif,-0.0012093522,-1.4503203833664529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCdPt2_gen_9946_relaxed__1_relaxed.cif,-0.2962049,MnCdPt2_gen_9946_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na5Sn2Hg7_gen_7191_relaxed__1_relaxed.cif,-0.002431754,-0.0345473698887386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Sn2Hg7_gen_7191_relaxed__1_relaxed.cif,-0.2379786,Na5Sn2Hg7_gen_7191_relaxed__1,6.833333333333333,1.863389981249825
CrystalLLM-with-sg,formula_MnCrInS4_gen_9335_relaxed__1_relaxed.cif,-0.00044993684,-4.626340840756453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCrInS4_gen_9335_relaxed__1_relaxed.cif,-0.6764773,MnCrInS4_gen_9335_relaxed__1,1.7142857142857142,0.45175395145262565
CrystalLLM-with-sg,formula_Na4Tl2AsSe8_gen_2668_relaxed__1_relaxed.cif,0.99923563,-0.9517650284972669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Tl2AsSe8_gen_2668_relaxed__1_relaxed.cif,-0.7928058,Na4Tl2AsSe8_gen_2668_relaxed__1,2.75,2.1262251370288454
CrystalLLM-with-sg,formula_Mg2CuAu_gen_5912_relaxed__1_relaxed.cif,0.00045161694,6.023310150210508e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2CuAu_gen_5912_relaxed__1_relaxed.cif,-0.39723516,Mg2CuAu_gen_5912_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Na17Hg_gen_448_relaxed__1_relaxed.cif,-0.0022415444,-0.6993260426117549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na17Hg_gen_448_relaxed__1_relaxed.cif,-0.20767607,Na17Hg_gen_448_relaxed__1,4.571428571428571,1.3997084244475304
CrystalLLM-with-sg,formula_Na2HgPbBr6_gen_5977_relaxed__1_relaxed.cif,-0.0025310442,-0.018910135145516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2HgPbBr6_gen_5977_relaxed__1_relaxed.cif,-0.45639718,Na2HgPbBr6_gen_5977_relaxed__1,4.8,1.4696938456699071
CrystalLLM-with-sg,formula_LiSm3(ScTe3)2_gen_3381_relaxed__1_relaxed.cif,0.9916817,-2.456715759280901,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSm3(ScTe3)2_gen_3381_relaxed__1_relaxed.cif,-0.9076116,LiSm3(ScTe3)2_gen_3381_relaxed__1,3.4285714285714284,1.293626448305345
CrystalLLM-with-sg,formula_LiTiCu2_gen_8747_relaxed__1_relaxed.cif,0.00080556795,-6.632735191147493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTiCu2_gen_8747_relaxed__1_relaxed.cif,0.07859662,LiTiCu2_gen_8747_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Lu3In3Co2_gen_7373_relaxed__1_relaxed.cif,-0.00013528764,-3.3212378759032704e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu3In3Co2_gen_7373_relaxed__1_relaxed.cif,-0.38417715,Lu3In3Co2_gen_7373_relaxed__1,6.75,1.299038105676658
CrystalLLM-with-sg,formula_MnNi2SnF8_gen_6910_relaxed__1_relaxed.cif,0.9817097,-0.4283937063421438,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnNi2SnF8_gen_6910_relaxed__1_relaxed.cif,-2.5038486,MnNi2SnF8_gen_6910_relaxed__1,3.5,1.8027756377319946
CrystalLLM-with-sg,formula_LiTl(BS2)2_gen_3556_relaxed__1_relaxed.cif,0.9995737,-1.2981163405518674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTl(BS2)2_gen_3556_relaxed__1_relaxed.cif,-0.82234883,LiTl(BS2)2_gen_3556_relaxed__1,1.9,0.7
CrystalLLM-with-sg,formula_LiLaTbAl_gen_9365_relaxed__1_relaxed.cif,0.00030275434,-0.461710481454999,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaTbAl_gen_9365_relaxed__1_relaxed.cif,0.3192415,LiLaTbAl_gen_9365_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiSc(AuSe2)2_gen_6412_relaxed__1_relaxed.cif,0.0032132417,-2.5859437878247404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSc(AuSe2)2_gen_6412_relaxed__1_relaxed.cif,-1.0433645,LiSc(AuSe2)2_gen_6412_relaxed__1,4.857142857142857,0.8329931278350429
CrystalLLM-with-sg,formula_LiTe_gen_8542_relaxed__1_relaxed.cif,-0.0017617121,-1.1300663993155144e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTe_gen_8542_relaxed__1_relaxed.cif,-0.84913456,LiTe_gen_8542_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_Mo3Ir7_gen_7453_relaxed__1_relaxed.cif,-0.0012113303,-0.0510184032765471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo3Ir7_gen_7453_relaxed__1_relaxed.cif,-0.2681148,Mo3Ir7_gen_7453_relaxed__1,8.35,1.061838029079765
CrystalLLM-with-sg,formula_Na(BiO2)2_gen_7648_relaxed__1_relaxed.cif,0.99924266,-3.420342531390023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(BiO2)2_gen_7648_relaxed__1_relaxed.cif,-1.6346885,Na(BiO2)2_gen_7648_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiTb4Tm7_gen_1261_relaxed__1_relaxed.cif,-0.0018962361,-1.692078219713733,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb4Tm7_gen_1261_relaxed__1_relaxed.cif,0.13132703,LiTb4Tm7_gen_1261_relaxed__1,8.833333333333334,3.2360813064912666
CrystalLLM-with-sg,formula_MgAsRh_gen_1855_relaxed__1_relaxed.cif,-0.00063701347,-2.5081863746899966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAsRh_gen_1855_relaxed__1_relaxed.cif,-0.59328145,MgAsRh_gen_1855_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Na2SmPbF8_gen_8410_relaxed__1_relaxed.cif,1.0021611,-0.7112598849769886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SmPbF8_gen_8410_relaxed__1_relaxed.cif,-3.0202937,Na2SmPbF8_gen_8410_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_Mg2MnO4_gen_3631_relaxed__1_relaxed.cif,0.9970789,-0.4261174514421404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2MnO4_gen_3631_relaxed__1_relaxed.cif,-1.8381087,Mg2MnO4_gen_3631_relaxed__1,2.8,1.8330302779823362
CrystalLLM-with-sg,formula_Na2(InAg2)3_gen_6619_relaxed__1_relaxed.cif,-0.00047228485,-0.0212754693460195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2(InAg2)3_gen_6619_relaxed__1_relaxed.cif,-0.111567095,Na2(InAg2)3_gen_6619_relaxed__1,5.7,1.4866068747318506
CrystalLLM-with-sg,formula_Na3Sn5_gen_1256_relaxed__1_relaxed.cif,0.0010403879,-2.950370252792392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Sn5_gen_1256_relaxed__1_relaxed.cif,0.016169935,Na3Sn5_gen_1256_relaxed__1,4.571428571428571,4.836088822803074
CrystalLLM-with-sg,formula_LiYAs_gen_11873_relaxed__1_relaxed.cif,-0.0018351153,-4.260615999074108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYAs_gen_11873_relaxed__1_relaxed.cif,-1.004777,LiYAs_gen_11873_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_MoW3_gen_910_relaxed__1_relaxed.cif,-0.0009722933,-8.73687841675599e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MoW3_gen_910_relaxed__1_relaxed.cif,-0.04641284,MoW3_gen_910_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MgAg2Rh2PbO6_gen_4599_relaxed__1_relaxed.cif,0.99701154,-0.1100633201401126,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAg2Rh2PbO6_gen_4599_relaxed__1_relaxed.cif,-1.5001607,MgAg2Rh2PbO6_gen_4599_relaxed__1,2.75,0.82915619758885
CrystalLLM-with-sg,formula_Mg2CrGa3O8_gen_5845_relaxed__1_relaxed.cif,0.9996232,-0.1864229168764183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2CrGa3O8_gen_5845_relaxed__1_relaxed.cif,-2.0421653,Mg2CrGa3O8_gen_5845_relaxed__1,2.857142857142857,1.0594569267279519
CrystalLLM-with-sg,formula_MgFeSiO4_gen_6620_relaxed__1_relaxed.cif,0.0009883568,-2.920354152821928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgFeSiO4_gen_6620_relaxed__1_relaxed.cif,-1.3962557,MgFeSiO4_gen_6620_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_LiLaPrGa_gen_9849_relaxed__1_relaxed.cif,7.414818e-05,-6.669806263277649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaPrGa_gen_9849_relaxed__1_relaxed.cif,-1.4660318,LiLaPrGa_gen_9849_relaxed__1,5.333333333333333,2.9814239699997196
CrystalLLM-with-sg,formula_LiPrAlSn_gen_1776_relaxed__1_relaxed.cif,0.0007301532,-4.941780879418899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrAlSn_gen_1776_relaxed__1_relaxed.cif,-0.51191497,LiPrAlSn_gen_1776_relaxed__1,5.75,4.205650960315181
CrystalLLM-with-sg,formula_Na7Ga2_gen_3425_relaxed__1_relaxed.cif,-0.0029498562,-0.8944592185934369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na7Ga2_gen_3425_relaxed__1_relaxed.cif,0.025702462,Na7Ga2_gen_3425_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na2HgPbCl8_gen_778_relaxed__1_relaxed.cif,1.0020764,-1.6495646218304607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2HgPbCl8_gen_778_relaxed__1_relaxed.cif,-1.3489736,Na2HgPbCl8_gen_778_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_MgGaNi2_gen_6630_relaxed__1_relaxed.cif,-0.0004731752,-4.26938060159514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgGaNi2_gen_6630_relaxed__1_relaxed.cif,0.08066988,MgGaNi2_gen_6630_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiSn4Pd_gen_233_relaxed__1_relaxed.cif,0.0012054034,-9.403521162416653e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSn4Pd_gen_233_relaxed__1_relaxed.cif,-0.32000983,LiSn4Pd_gen_233_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LiTl2Te4As_gen_2053_relaxed__1_relaxed.cif,0.99834657,-1.385151777999064,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTl2Te4As_gen_2053_relaxed__1_relaxed.cif,-0.55176556,LiTl2Te4As_gen_2053_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_LiTlPt2_gen_2759_relaxed__1_relaxed.cif,-0.002174195,-5.575945608437651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTlPt2_gen_2759_relaxed__1_relaxed.cif,-0.19451527,LiTlPt2_gen_2759_relaxed__1,5.0,0.7071067811865476
CrystalLLM-with-sg,formula_Na6HI5_gen_4488_relaxed__1_relaxed.cif,0.9965106,-0.1088091987115267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na6HI5_gen_4488_relaxed__1_relaxed.cif,-0.14371042,Na6HI5_gen_4488_relaxed__1,2.0,0.6324555320336759
CrystalLLM-with-sg,formula_Na3Y4MnO8_gen_5411_relaxed__1_relaxed.cif,1.0008898,-0.3922877412440339,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Y4MnO8_gen_5411_relaxed__1_relaxed.cif,-2.6322417,Na3Y4MnO8_gen_5411_relaxed__1,3.588235294117647,1.2860712417103204
CrystalLLM-with-sg,formula_Na2AlGaS4_gen_4661_relaxed__1_relaxed.cif,1.0010219,-3.122196032101732,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2AlGaS4_gen_4661_relaxed__1_relaxed.cif,-1.0169053,Na2AlGaS4_gen_4661_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_Lu3In_gen_8103_relaxed__1_relaxed.cif,0.00010664016,-2.19021845075034,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu3In_gen_8103_relaxed__1_relaxed.cif,0.6987047,Lu3In_gen_8103_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_MnNbIn_gen_8360_relaxed__1_relaxed.cif,-0.00014681742,-0.0802331871467553,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnNbIn_gen_8360_relaxed__1_relaxed.cif,0.03709413,MnNbIn_gen_8360_relaxed__1,7.0,2.160246899469287
CrystalLLM-with-sg,formula_Na(LaCo)2_gen_10977_relaxed__1_relaxed.cif,2.9657036e-05,-1.0286786172331075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(LaCo)2_gen_10977_relaxed__1_relaxed.cif,0.52243567,Na(LaCo)2_gen_10977_relaxed__1,6.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_LiNdMgSn2_gen_2565_relaxed__1_relaxed.cif,-6.500259e-05,-2.707165003581028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNdMgSn2_gen_2565_relaxed__1_relaxed.cif,-0.10006222,LiNdMgSn2_gen_2565_relaxed__1,8.0,1.5811388300841898
CrystalLLM-with-sg,formula_Na2IrSe2Cl11_gen_9880_relaxed__1_relaxed.cif,0.99943674,-0.2628979180365472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2IrSe2Cl11_gen_9880_relaxed__1_relaxed.cif,-1.2598277,Na2IrSe2Cl11_gen_9880_relaxed__1,2.3333333333333335,1.5986105077709065
CrystalLLM-with-sg,formula_Lu2B4Rh5_gen_1067_relaxed__1_relaxed.cif,-0.00095614046,-6.349200895521818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2B4Rh5_gen_1067_relaxed__1_relaxed.cif,-0.61041903,Lu2B4Rh5_gen_1067_relaxed__1,2.857142857142857,0.9897433186107872
CrystalLLM-with-sg,formula_Na2La4IrO8_gen_675_relaxed__1_relaxed.cif,1.0002245,-0.1339357316224281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2La4IrO8_gen_675_relaxed__1_relaxed.cif,-2.6284423,Na2La4IrO8_gen_675_relaxed__1,2.4705882352941178,1.143660123248446
CrystalLLM-with-sg,formula_Na2SnS3_gen_4890_relaxed__1_relaxed.cif,0.0007837452,-4.880392906406653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SnS3_gen_4890_relaxed__1_relaxed.cif,-0.9739491,Na2SnS3_gen_4890_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Mn3Be_gen_2540_relaxed__1_relaxed.cif,-0.0027227849,-1.020696387337666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3Be_gen_2540_relaxed__1_relaxed.cif,-0.11837199,Mn3Be_gen_2540_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_LiMgPb_gen_5085_relaxed__1_relaxed.cif,-0.0017653629,-1.6325583087162712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgPb_gen_5085_relaxed__1_relaxed.cif,-0.11047155,LiMgPb_gen_5085_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Na(MnCl4)2_gen_9126_relaxed__1_relaxed.cif,0.99998605,-0.221781216961051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(MnCl4)2_gen_9126_relaxed__1_relaxed.cif,-1.5354434,Na(MnCl4)2_gen_9126_relaxed__1,2.3636363636363638,1.9198829165402616
CrystalLLM-with-sg,formula_MgZr4Bi2Pb_gen_4169_relaxed__1_relaxed.cif,-0.0009384081,-0.2311026106298803,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZr4Bi2Pb_gen_4169_relaxed__1_relaxed.cif,-0.15762687,MgZr4Bi2Pb_gen_4169_relaxed__1,5.714285714285714,2.8139593719417437
CrystalLLM-with-sg,formula_Na4Ni(BiH)2_gen_1740_relaxed__1_relaxed.cif,-0.00076598674,-0.676339040973412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Ni(BiH)2_gen_1740_relaxed__1_relaxed.cif,-0.10980916,Na4Ni(BiH)2_gen_1740_relaxed__1,4.0,2.1908902300206643
CrystalLLM-with-sg,formula_MgAg2SnTe4_gen_5975_relaxed__1_relaxed.cif,0.99999976,-1.2949575987441384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAg2SnTe4_gen_5975_relaxed__1_relaxed.cif,-0.3156829,MgAg2SnTe4_gen_5975_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Mg2Ga2Au7_gen_179_relaxed__1_relaxed.cif,0.0008785464,-6.940066677299155e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Ga2Au7_gen_179_relaxed__1_relaxed.cif,-0.3662029,Mg2Ga2Au7_gen_179_relaxed__1,7.636363636363637,2.1436047495548354
CrystalLLM-with-sg,formula_Mo3CBr7_gen_8071_relaxed__1_relaxed.cif,0.99748576,-0.0755420683413626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo3CBr7_gen_8071_relaxed__1_relaxed.cif,-0.65474945,Mo3CBr7_gen_8071_relaxed__1,1.375,0.4841229182759271
CrystalLLM-with-sg,formula_LuHgPdAu_gen_11121_relaxed__1_relaxed.cif,-0.000207901,-0.0890187042390773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuHgPdAu_gen_11121_relaxed__1_relaxed.cif,0.10797468,LuHgPdAu_gen_11121_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Mg5Cd2Ga9_gen_2807_relaxed__1_relaxed.cif,-0.00017227605,-0.9673800771423688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg5Cd2Ga9_gen_2807_relaxed__1_relaxed.cif,-0.14776748,Mg5Cd2Ga9_gen_2807_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_LiNb4(CuO6)2_gen_4602_relaxed__1_relaxed.cif,1.0003873,-0.5917022630205038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNb4(CuO6)2_gen_4602_relaxed__1_relaxed.cif,-2.3836887,LiNb4(CuO6)2_gen_4602_relaxed__1,2.5,1.161895003862225
CrystalLLM-with-sg,formula_Lu2HgAu_gen_6821_relaxed__1_relaxed.cif,-0.00070023164,-0.6963542376990951,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2HgAu_gen_6821_relaxed__1_relaxed.cif,-0.4340616,Lu2HgAu_gen_6821_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiMn2AlZnO5_gen_485_relaxed__1_relaxed.cif,0.40765497,-5.5579016545877655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMn2AlZnO5_gen_485_relaxed__1_relaxed.cif,-1.941623,LiMn2AlZnO5_gen_485_relaxed__1,2.8181818181818183,1.3360853142453697
CrystalLLM-with-sg,formula_Na6Ag2Pd_gen_3560_relaxed__1_relaxed.cif,-0.0014406443,-1.9772317133440536,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na6Ag2Pd_gen_3560_relaxed__1_relaxed.cif,-0.14206824,Na6Ag2Pd_gen_3560_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_MnZn2Au_gen_10329_relaxed__1_relaxed.cif,-0.0011175722,-2.8331936716520687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnZn2Au_gen_10329_relaxed__1_relaxed.cif,0.00821051,MnZn2Au_gen_10329_relaxed__1,7.0,2.9154759474226504
CrystalLLM-with-sg,formula_MgCdCu2_gen_2697_relaxed__1_relaxed.cif,-0.0019446686,9.537607898123293e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCdCu2_gen_2697_relaxed__1_relaxed.cif,-0.06678956,MgCdCu2_gen_2697_relaxed__1,9.0,0.7071067811865476
CrystalLLM-with-sg,formula_LiTlSe_gen_5189_relaxed__1_relaxed.cif,0.9982203,-0.0185699943463552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTlSe_gen_5189_relaxed__1_relaxed.cif,-0.9484819,LiTlSe_gen_5189_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_LiSbSe2_gen_6696_relaxed__1_relaxed.cif,0.9965937,-0.8085173513137225,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSbSe2_gen_6696_relaxed__1_relaxed.cif,-0.7500845,LiSbSe2_gen_6696_relaxed__1,2.6666666666666665,1.1055415967851332
CrystalLLM-with-sg,formula_Mn2Ag3I11_gen_5419_relaxed__1_relaxed.cif,1.0014877,-0.0197210445385057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2Ag3I11_gen_5419_relaxed__1_relaxed.cif,-0.462507,Mn2Ag3I11_gen_5419_relaxed__1,2.6,0.7999999999999999
CrystalLLM-with-sg,formula_Na4TeO_gen_10491_relaxed__1_relaxed.cif,0.9988421,-2.8709281015514607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4TeO_gen_10491_relaxed__1_relaxed.cif,-1.07086,Na4TeO_gen_10491_relaxed__1,3.6,1.4966629547095767
CrystalLLM-with-sg,formula_Mg2Ge3Ir4_gen_10989_relaxed__1_relaxed.cif,-0.00046804547,-1.5953366017566883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Ge3Ir4_gen_10989_relaxed__1_relaxed.cif,-0.35635868,Mg2Ge3Ir4_gen_10989_relaxed__1,5.333333333333333,1.5986105077709065
CrystalLLM-with-sg,formula_Mg2InNi3_gen_1769_relaxed__1_relaxed.cif,-0.0009432323,-3.616341655698371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2InNi3_gen_1769_relaxed__1_relaxed.cif,0.44483492,Mg2InNi3_gen_1769_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_LiY3Tm3S8_gen_1338_relaxed__1_relaxed.cif,0.002094552,-0.5491869364196833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY3Tm3S8_gen_1338_relaxed__1_relaxed.cif,-1.9971969,LiY3Tm3S8_gen_1338_relaxed__1,5.666666666666667,1.3743685418725535
CrystalLLM-with-sg,formula_Na3Dy3MnSe8_gen_680_relaxed__1_relaxed.cif,0.001535926,-3.331909597578792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Dy3MnSe8_gen_680_relaxed__1_relaxed.cif,-0.9930351,Na3Dy3MnSe8_gen_680_relaxed__1,2.5714285714285716,2.1946130708196026
CrystalLLM-with-sg,formula_MgBe2Pd3_gen_5503_relaxed__1_relaxed.cif,-6.633252e-05,-0.64081428126375,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBe2Pd3_gen_5503_relaxed__1_relaxed.cif,-0.5476411,MgBe2Pd3_gen_5503_relaxed__1,7.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_LiZnGaAg_gen_1974_relaxed__1_relaxed.cif,-0.0014098212,-6.386461852993645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnGaAg_gen_1974_relaxed__1_relaxed.cif,-0.102272786,LiZnGaAg_gen_1974_relaxed__1,5.75,2.165063509461097
CrystalLLM-with-sg,formula_Mn5Fe_gen_11379_relaxed__1_relaxed.cif,-0.0024187043,-5.344449544351641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn5Fe_gen_11379_relaxed__1_relaxed.cif,0.21193096,Mn5Fe_gen_11379_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_Lu7B11C2_gen_7832_relaxed__1_relaxed.cif,-0.00040305406,-0.0788232530027476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu7B11C2_gen_7832_relaxed__1_relaxed.cif,-0.47327876,Lu7B11C2_gen_7832_relaxed__1,2.5714285714285716,1.4498416521560313
CrystalLLM-with-sg,formula_Na3CeF8_gen_5941_relaxed__1_relaxed.cif,1.0017189,-0.1394002285657434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3CeF8_gen_5941_relaxed__1_relaxed.cif,-3.3322675,Na3CeF8_gen_5941_relaxed__1,3.4166666666666665,1.6562172428626492
CrystalLLM-with-sg,formula_Mg2Pt3_gen_6735_relaxed__1_relaxed.cif,-0.0010558031,-2.774736910355359,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Pt3_gen_6735_relaxed__1_relaxed.cif,-0.67283094,Mg2Pt3_gen_6735_relaxed__1,9.6,1.2
CrystalLLM-with-sg,formula_LiZn_gen_2141_relaxed__1_relaxed.cif,-0.0027776286,-2.2932663275497083e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZn_gen_2141_relaxed__1_relaxed.cif,-0.21072277,LiZn_gen_2141_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MgMnPtRh_gen_2194_relaxed__1_relaxed.cif,-0.0018762797,-4.31723593352703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgMnPtRh_gen_2194_relaxed__1_relaxed.cif,0.64348257,MgMnPtRh_gen_2194_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgAl2Cu5_gen_7011_relaxed__1_relaxed.cif,-0.00064389035,-2.662275517371109e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAl2Cu5_gen_7011_relaxed__1_relaxed.cif,-0.10612251,MgAl2Cu5_gen_7011_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na4NiRh3Se8_gen_8686_relaxed__1_relaxed.cif,0.9941914,-2.359182135412825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4NiRh3Se8_gen_8686_relaxed__1_relaxed.cif,-0.8963587,Na4NiRh3Se8_gen_8686_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Mn4O5F3_gen_8934_relaxed__1_relaxed.cif,1.000611,-0.104648407561703,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn4O5F3_gen_8934_relaxed__1_relaxed.cif,-2.1281977,Mn4O5F3_gen_8934_relaxed__1,3.0,1.2909944487358056
CrystalLLM-with-sg,formula_Na2SrIrO6_gen_683_relaxed__1_relaxed.cif,-0.0017162301,-3.2721171321371427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SrIrO6_gen_683_relaxed__1_relaxed.cif,-1.0623974,Na2SrIrO6_gen_683_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Na3TmMg(WO4)3_gen_10889_relaxed__1_relaxed.cif,0.99960124,-1.9863136016910627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3TmMg(WO4)3_gen_10889_relaxed__1_relaxed.cif,-1.9875903,Na3TmMg(WO4)3_gen_10889_relaxed__1,2.2,1.5033296378372907
CrystalLLM-with-sg,formula_Lu6Bi2As3Se_gen_6761_relaxed__1_relaxed.cif,-0.0018833578,-0.0530704391663205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu6Bi2As3Se_gen_6761_relaxed__1_relaxed.cif,-1.420859,Lu6Bi2As3Se_gen_6761_relaxed__1,5.083333333333333,1.552328000849763
CrystalLLM-with-sg,formula_Mn3FeCo2_gen_10403_relaxed__1_relaxed.cif,-0.0016866438,-0.6261146358228288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3FeCo2_gen_10403_relaxed__1_relaxed.cif,0.033680752,Mn3FeCo2_gen_10403_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_Lu2GaAu_gen_1581_relaxed__1_relaxed.cif,-0.001431372,-2.181064927082098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2GaAu_gen_1581_relaxed__1_relaxed.cif,-0.29492283,Lu2GaAu_gen_1581_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiTmGe2_gen_11779_relaxed__1_relaxed.cif,0.00017511845,-1.9914713646395945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTmGe2_gen_11779_relaxed__1_relaxed.cif,-0.43247715,LiTmGe2_gen_11779_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_LiTl2As2I5_gen_8904_relaxed__1_relaxed.cif,0.9985502,-0.1498098588216132,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTl2As2I5_gen_8904_relaxed__1_relaxed.cif,-0.72763765,LiTl2As2I5_gen_8904_relaxed__1,2.1,1.2206555615733703
CrystalLLM-with-sg,formula_Na3Pb_gen_6962_relaxed__1_relaxed.cif,-0.0032029748,-1.0429211680620711,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Pb_gen_6962_relaxed__1_relaxed.cif,-0.14724652,Na3Pb_gen_6962_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2SmBiS4_gen_9815_relaxed__1_relaxed.cif,-0.0012919605,-0.3765074774062895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SmBiS4_gen_9815_relaxed__1_relaxed.cif,-1.4142463,Na2SmBiS4_gen_9815_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiMnN_gen_4268_relaxed__1_relaxed.cif,-0.00046367943,-3.888389359635039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnN_gen_4268_relaxed__1_relaxed.cif,-0.39369357,LiMnN_gen_4268_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_N2Cl3O5_gen_6602_relaxed__1_relaxed.cif,1.0068089,-0.4983131152899003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_N2Cl3O5_gen_6602_relaxed__1_relaxed.cif,-0.5024594,N2Cl3O5_gen_6602_relaxed__1,1.1764705882352942,0.3812200410828153
CrystalLLM-with-sg,formula_LuGa_gen_2402_relaxed__1_relaxed.cif,-0.00085106865,-0.3582238685805174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuGa_gen_2402_relaxed__1_relaxed.cif,-0.62425905,LuGa_gen_2402_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mg6Ga3Sn5_gen_2321_relaxed__1_relaxed.cif,-0.00035569072,-0.1411356097921551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg6Ga3Sn5_gen_2321_relaxed__1_relaxed.cif,-0.13333961,Mg6Ga3Sn5_gen_2321_relaxed__1,5.571428571428571,1.049781318335648
CrystalLLM-with-sg,formula_LiZr2Sc_gen_6540_relaxed__1_relaxed.cif,-0.0008120313,-0.3318476280939518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZr2Sc_gen_6540_relaxed__1_relaxed.cif,0.12814799,LiZr2Sc_gen_6540_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2CuH6Pt_gen_2090_relaxed__1_relaxed.cif,-0.0025101453,-2.9028849093422613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CuH6Pt_gen_2090_relaxed__1_relaxed.cif,0.027347177,Na2CuH6Pt_gen_2090_relaxed__1,3.6,3.4985711369071804
CrystalLLM-with-sg,formula_LiTb(InSn2)2_gen_3058_relaxed__1_relaxed.cif,0.00033921003,-0.0123731759654482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb(InSn2)2_gen_3058_relaxed__1_relaxed.cif,-0.42005742,LiTb(InSn2)2_gen_3058_relaxed__1,10.333333333333334,1.3743685418725535
CrystalLLM-with-sg,formula_Na2In3Au2_gen_5824_relaxed__1_relaxed.cif,-0.0016383603,-1.682630838215191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2In3Au2_gen_5824_relaxed__1_relaxed.cif,-0.28226787,Na2In3Au2_gen_5824_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Lu3Al3Si2Ru_gen_6387_relaxed__1_relaxed.cif,-8.6426735e-07,-6.041907837709474e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu3Al3Si2Ru_gen_6387_relaxed__1_relaxed.cif,-0.7168926,Lu3Al3Si2Ru_gen_6387_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_LuNiBi_gen_1349_relaxed__1_relaxed.cif,-0.0016095191,-1.3147623517509863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuNiBi_gen_1349_relaxed__1_relaxed.cif,-0.47336388,LuNiBi_gen_1349_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_LiSc3Sn3Pd2_gen_5198_relaxed__1_relaxed.cif,0.00068342313,-2.423352623585364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSc3Sn3Pd2_gen_5198_relaxed__1_relaxed.cif,-0.7338482,LiSc3Sn3Pd2_gen_5198_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Mn2FeB2_gen_2455_relaxed__1_relaxed.cif,-0.00038054585,-2.871359818076444e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2FeB2_gen_2455_relaxed__1_relaxed.cif,-0.43064937,Mn2FeB2_gen_2455_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Mg2Zn4Sn_gen_824_relaxed__1_relaxed.cif,0.00021965057,-0.7390868016831473,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Zn4Sn_gen_824_relaxed__1_relaxed.cif,-0.0488344,Mg2Zn4Sn_gen_824_relaxed__1,5.666666666666667,2.3570226039551585
CrystalLLM-with-sg,formula_Na3Er2SnTeSe8_gen_3427_relaxed__1_relaxed.cif,0.9985806,-1.712856088154109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Er2SnTeSe8_gen_3427_relaxed__1_relaxed.cif,-1.3479602,Na3Er2SnTeSe8_gen_3427_relaxed__1,4.222222222222222,0.41573970964154905
CrystalLLM-with-sg,formula_Na2MgIn2O6_gen_9328_relaxed__1_relaxed.cif,0.0048771873,-6.75904435437926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2MgIn2O6_gen_9328_relaxed__1_relaxed.cif,-1.6446276,Na2MgIn2O6_gen_9328_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_MgSiIr2_gen_1518_relaxed__1_relaxed.cif,0.0013767481,-5.208942251242656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSiIr2_gen_1518_relaxed__1_relaxed.cif,-0.44403988,MgSiIr2_gen_1518_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Lu2SCl2_gen_7991_relaxed__1_relaxed.cif,1.000098,-0.6861187727892716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2SCl2_gen_7991_relaxed__1_relaxed.cif,-2.3356874,Lu2SCl2_gen_7991_relaxed__1,3.8,0.7483314773547882
CrystalLLM-with-sg,formula_MgIn4PbS8_gen_4976_relaxed__1_relaxed.cif,0.9988861,-0.9933471696050672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgIn4PbS8_gen_4976_relaxed__1_relaxed.cif,-0.9745296,MgIn4PbS8_gen_4976_relaxed__1,3.4285714285714284,1.049781318335648
CrystalLLM-with-sg,formula_Lu4(SiPt)3_gen_5404_relaxed__1_relaxed.cif,2.8628856e-05,-1.293384651585746,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu4(SiPt)3_gen_5404_relaxed__1_relaxed.cif,-1.1196145,Lu4(SiPt)3_gen_5404_relaxed__1,3.0,1.1547005383792515
CrystalLLM-with-sg,formula_Mg5In2Hg_gen_9392_relaxed__1_relaxed.cif,-0.0012768134,-2.7275413265900936,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg5In2Hg_gen_9392_relaxed__1_relaxed.cif,-0.04947208,Mg5In2Hg_gen_9392_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Lu3Zn2In3_gen_9263_relaxed__1_relaxed.cif,-0.00038859993,-0.730039933199784,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu3Zn2In3_gen_9263_relaxed__1_relaxed.cif,-0.41711158,Lu3Zn2In3_gen_9263_relaxed__1,5.25,2.7726341266023544
CrystalLLM-with-sg,formula_MgZn2Rh_gen_9628_relaxed__1_relaxed.cif,-0.001843296,-3.619811386453687,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZn2Rh_gen_9628_relaxed__1_relaxed.cif,0.7878895,MgZn2Rh_gen_9628_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiSnHg2_gen_2982_relaxed__1_relaxed.cif,-0.0022022054,-1.2419399737269528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSnHg2_gen_2982_relaxed__1_relaxed.cif,-0.21739078,LiSnHg2_gen_2982_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_MgSnHg_gen_9200_relaxed__1_relaxed.cif,-0.0014060922,-2.180442981352194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSnHg_gen_9200_relaxed__1_relaxed.cif,-0.100008264,MgSnHg_gen_9200_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_LuAl(Co3Si2)2_gen_10599_relaxed__1_relaxed.cif,0.00053319335,-4.317395806902018,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuAl(Co3Si2)2_gen_10599_relaxed__1_relaxed.cif,0.14586177,LuAl(Co3Si2)2_gen_10599_relaxed__1,6.555555555555555,2.2166597048066667
CrystalLLM-with-sg,formula_Na(MnH3)2_gen_2946_relaxed__1_relaxed.cif,0.00117746,-1.971185269470232,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(MnH3)2_gen_2946_relaxed__1_relaxed.cif,-0.14095494,Na(MnH3)2_gen_2946_relaxed__1,2.5,1.118033988749895
CrystalLLM-with-sg,formula_MnSnMo2H_gen_1624_relaxed__1_relaxed.cif,-0.00043939427,-2.303965683389974,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnSnMo2H_gen_1624_relaxed__1_relaxed.cif,0.09639615,MnSnMo2H_gen_1624_relaxed__1,3.5,3.947573094109004
CrystalLLM-with-sg,formula_LiMgAl_gen_1519_relaxed__1_relaxed.cif,0.00071116164,-7.5569366495823935,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgAl_gen_1519_relaxed__1_relaxed.cif,0.18721676,LiMgAl_gen_1519_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Na2TlAu_gen_1324_relaxed__1_relaxed.cif,-0.0022215769,-1.6555364064169191,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlAu_gen_1324_relaxed__1_relaxed.cif,-0.07517983,Na2TlAu_gen_1324_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na2Al2CuH9_gen_4367_relaxed__1_relaxed.cif,0.9994222,-0.0721629341688107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Al2CuH9_gen_4367_relaxed__1_relaxed.cif,-0.20282799,Na2Al2CuH9_gen_4367_relaxed__1,2.5,1.2583057392117916
CrystalLLM-with-sg,formula_Na2TlHg3_gen_10611_relaxed__1_relaxed.cif,-0.0023792237,-0.4485597493081101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlHg3_gen_10611_relaxed__1_relaxed.cif,-0.13293399,Na2TlHg3_gen_10611_relaxed__1,7.0,0.0
CrystalLLM-with-sg,formula_MgTlBi2_gen_997_relaxed__1_relaxed.cif,-0.0005427748,-0.026915561016233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTlBi2_gen_997_relaxed__1_relaxed.cif,-0.06052795,MgTlBi2_gen_997_relaxed__1,6.0,2.449489742783178
CrystalLLM-with-sg,formula_Na(CoAs)2_gen_5782_relaxed__1_relaxed.cif,-0.0010827668,-2.7360794743942742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(CoAs)2_gen_5782_relaxed__1_relaxed.cif,-0.030895472,Na(CoAs)2_gen_5782_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_LiSiOs2_gen_2783_relaxed__1_relaxed.cif,-0.0011008605,-7.524566294876834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSiOs2_gen_2783_relaxed__1_relaxed.cif,0.4233319,LiSiOs2_gen_2783_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgBe4Ag_gen_9883_relaxed__1_relaxed.cif,-0.00048495084,-0.9438222742016938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBe4Ag_gen_9883_relaxed__1_relaxed.cif,0.12749869,MgBe4Ag_gen_9883_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Mn4VWO12_gen_7512_relaxed__1_relaxed.cif,1.0001503,-0.1833298696880719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn4VWO12_gen_7512_relaxed__1_relaxed.cif,-1.6152383,Mn4VWO12_gen_7512_relaxed__1,2.2,1.5684387141358123
CrystalLLM-with-sg,formula_MnZnRh2N_gen_2440_relaxed__1_relaxed.cif,-0.0010821298,-8.912218808514002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnZnRh2N_gen_2440_relaxed__1_relaxed.cif,-0.0832369,MnZnRh2N_gen_2440_relaxed__1,3.2,0.9797958971132712
CrystalLLM-with-sg,formula_LiTbZnHg2_gen_3256_relaxed__1_relaxed.cif,-0.0031844676,-8.443497300597364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTbZnHg2_gen_3256_relaxed__1_relaxed.cif,-0.35631278,LiTbZnHg2_gen_3256_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mn(AsO2)2_gen_7298_relaxed__1_relaxed.cif,0.9985869,-0.6038185033515544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn(AsO2)2_gen_7298_relaxed__1_relaxed.cif,-1.6049134,Mn(AsO2)2_gen_7298_relaxed__1,1.9333333333333333,0.9977753031397176
CrystalLLM-with-sg,formula_Na3Li2Zn2F8_gen_11558_relaxed__1_relaxed.cif,0.9991964,-1.2467984972936632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Li2Zn2F8_gen_11558_relaxed__1_relaxed.cif,-2.7191072,Na3Li2Zn2F8_gen_11558_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Na3La2CeS6_gen_10667_relaxed__1_relaxed.cif,0.9996805,-2.0856022634135742,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3La2CeS6_gen_10667_relaxed__1_relaxed.cif,-1.747319,Na3La2CeS6_gen_10667_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_LiP2Pt5_gen_1086_relaxed__1_relaxed.cif,-0.002254054,-4.572775529022668e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiP2Pt5_gen_1086_relaxed__1_relaxed.cif,-0.7211009,LiP2Pt5_gen_1086_relaxed__1,4.571428571428571,1.6781914463529615
CrystalLLM-with-sg,formula_LiTl3(BiAu2)2_gen_11388_relaxed__1_relaxed.cif,-0.0002641678,-0.6435362330988715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTl3(BiAu2)2_gen_11388_relaxed__1_relaxed.cif,-0.028256416,LiTl3(BiAu2)2_gen_11388_relaxed__1,2.8,0.9797958971132713
CrystalLLM-with-sg,formula_Na5Si4Pd11_gen_1388_relaxed__1_relaxed.cif,-0.0007953346,-0.175203994264573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Si4Pd11_gen_1388_relaxed__1_relaxed.cif,-0.47618347,Na5Si4Pd11_gen_1388_relaxed__1,4.222222222222222,2.3934065809486684
CrystalLLM-with-sg,formula_LiMn(PbSe2)2_gen_5915_relaxed__1_relaxed.cif,0.9990026,-4.11085845613107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMn(PbSe2)2_gen_5915_relaxed__1_relaxed.cif,-0.631647,LiMn(PbSe2)2_gen_5915_relaxed__1,2.25,0.9682458365518543
CrystalLLM-with-sg,formula_Mg2Ti3Si2O11_gen_2418_relaxed__1_relaxed.cif,1.0006104,-0.138628734099435,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Ti3Si2O11_gen_2418_relaxed__1_relaxed.cif,-3.0954998,Mg2Ti3Si2O11_gen_2418_relaxed__1,2.75,1.479019945774904
CrystalLLM-with-sg,formula_Na5Tb2F11_gen_3642_relaxed__1_relaxed.cif,1.0002669,-1.0755275036905938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Tb2F11_gen_3642_relaxed__1_relaxed.cif,-3.0535936,Na5Tb2F11_gen_3642_relaxed__1,3.5625,1.7309228030157786
CrystalLLM-with-sg,formula_MnCo2ReH_gen_11164_relaxed__1_relaxed.cif,-0.0018002614,4.704855846093163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCo2ReH_gen_11164_relaxed__1_relaxed.cif,-0.09192701,MnCo2ReH_gen_11164_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Na3Ce(InS3)2_gen_5016_relaxed__1_relaxed.cif,0.9978094,-1.6240707308828417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Ce(InS3)2_gen_5016_relaxed__1_relaxed.cif,-0.83360815,Na3Ce(InS3)2_gen_5016_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_LiPdAu_gen_8808_relaxed__1_relaxed.cif,-0.00084238127,-0.9363398371863698,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPdAu_gen_8808_relaxed__1_relaxed.cif,-0.449682,LiPdAu_gen_8808_relaxed__1,8.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_MgTaPtRh_gen_220_relaxed__1_relaxed.cif,-0.0006019287,-2.5237492417084417,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTaPtRh_gen_220_relaxed__1_relaxed.cif,-0.24787633,MgTaPtRh_gen_220_relaxed__1,3.0,2.1213203435596424
CrystalLLM-with-sg,formula_Na2Bi3Br11_gen_8672_relaxed__1_relaxed.cif,0.9988519,-0.0919017030446752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Bi3Br11_gen_8672_relaxed__1_relaxed.cif,-1.3167746,Na2Bi3Br11_gen_8672_relaxed__1,3.4285714285714284,1.3477115902938006
CrystalLLM-with-sg,formula_MnTlCuBr4_gen_2929_relaxed__1_relaxed.cif,0.9984083,-0.6298005361977032,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTlCuBr4_gen_2929_relaxed__1_relaxed.cif,-0.95388734,MnTlCuBr4_gen_2929_relaxed__1,2.875,1.4523687548277813
CrystalLLM-with-sg,formula_LiRePbF6_gen_6789_relaxed__1_relaxed.cif,1.0016313,-3.479255190578502,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiRePbF6_gen_6789_relaxed__1_relaxed.cif,-2.4473097,LiRePbF6_gen_6789_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Na2HoVO4_gen_8762_relaxed__1_relaxed.cif,0.9985366,-2.534907662310244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2HoVO4_gen_8762_relaxed__1_relaxed.cif,-2.5712466,Na2HoVO4_gen_8762_relaxed__1,4.75,1.299038105676658
CrystalLLM-with-sg,formula_Na2AgSe2_gen_10390_relaxed__1_relaxed.cif,-0.0024564415,-0.4329963003205888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2AgSe2_gen_10390_relaxed__1_relaxed.cif,-0.8381901,Na2AgSe2_gen_10390_relaxed__1,5.2,1.469693845669907
CrystalLLM-with-sg,formula_MnCo_gen_5465_relaxed__1_relaxed.cif,-0.0026642606,8.822974789995081e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCo_gen_5465_relaxed__1_relaxed.cif,-0.055199355,MnCo_gen_5465_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Lu2Pd_gen_4338_relaxed__1_relaxed.cif,-0.0003214851,5.980370444119764e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2Pd_gen_4338_relaxed__1_relaxed.cif,-0.6824596,Lu2Pd_gen_4338_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Na2Li3(IO4)3_gen_5131_relaxed__1_relaxed.cif,1.0017523,-0.2311063069259629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Li3(IO4)3_gen_5131_relaxed__1_relaxed.cif,-1.1674265,Na2Li3(IO4)3_gen_5131_relaxed__1,2.1052631578947367,1.2934953397310007
CrystalLLM-with-sg,formula_LuTlPt2_gen_1529_relaxed__1_relaxed.cif,-0.0009390712,-0.8241563952985769,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuTlPt2_gen_1529_relaxed__1_relaxed.cif,-0.77191544,LuTlPt2_gen_1529_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_MgZnPd_gen_8059_relaxed__1_relaxed.cif,-0.0014444664,-3.130276988630152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZnPd_gen_8059_relaxed__1_relaxed.cif,-0.4140128,MgZnPd_gen_8059_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Lu2Al3Pt_gen_8215_relaxed__1_relaxed.cif,0.0002177693,-0.8412576242720637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2Al3Pt_gen_8215_relaxed__1_relaxed.cif,-0.8221333,Lu2Al3Pt_gen_8215_relaxed__1,6.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_Na7Cd2Pb3_gen_9225_relaxed__1_relaxed.cif,-0.0028525628,-0.0346638448053037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na7Cd2Pb3_gen_9225_relaxed__1_relaxed.cif,-0.15216433,Na7Cd2Pb3_gen_9225_relaxed__1,7.083333333333333,1.7539637649874324
CrystalLLM-with-sg,formula_Na2Ca2AgTe4_gen_2364_relaxed__1_relaxed.cif,1.0008932,-0.4019402794014656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Ca2AgTe4_gen_2364_relaxed__1_relaxed.cif,-1.0613401,Na2Ca2AgTe4_gen_2364_relaxed__1,4.4,1.0198039027185568
CrystalLLM-with-sg,formula_LiSnHRh2_gen_5272_relaxed__1_relaxed.cif,0.00014848635,-7.913953351098207,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSnHRh2_gen_5272_relaxed__1_relaxed.cif,0.23575366,LiSnHRh2_gen_5272_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_LiPr3Rh2_gen_7082_relaxed__1_relaxed.cif,-0.0006163977,-0.6892502488961707,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr3Rh2_gen_7082_relaxed__1_relaxed.cif,-0.52833086,LiPr3Rh2_gen_7082_relaxed__1,3.6153846153846154,1.3888823142513684
CrystalLLM-with-sg,formula_Na3RhO3_gen_3750_relaxed__1_relaxed.cif,0.00068289787,-33.851976905142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3RhO3_gen_3750_relaxed__1_relaxed.cif,0.18535024,Na3RhO3_gen_3750_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Na2Ce(YTe2)3_gen_5098_relaxed__1_relaxed.cif,1.0004258,-4.00524721784682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Ce(YTe2)3_gen_5098_relaxed__1_relaxed.cif,-1.3227069,Na2Ce(YTe2)3_gen_5098_relaxed__1,2.75,0.9682458365518543
CrystalLLM-with-sg,formula_LiNd3SmGa5_gen_5285_relaxed__1_relaxed.cif,-0.00053305924,-1.8540956655878644,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNd3SmGa5_gen_5285_relaxed__1_relaxed.cif,-0.46410057,LiNd3SmGa5_gen_5285_relaxed__1,4.714285714285714,1.2777531299998799
CrystalLLM-with-sg,formula_Mn2AlH2_gen_3212_relaxed__1_relaxed.cif,0.0007822551,-7.634553876301775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2AlH2_gen_3212_relaxed__1_relaxed.cif,-0.111219704,Mn2AlH2_gen_3212_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Na2CePtCl8_gen_9565_relaxed__1_relaxed.cif,1.0019474,-0.170426898906994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CePtCl8_gen_9565_relaxed__1_relaxed.cif,-1.954103,Na2CePtCl8_gen_9565_relaxed__1,2.6666666666666665,1.7480147469502525
CrystalLLM-with-sg,formula_Na3In2F10_gen_4188_relaxed__1_relaxed.cif,0.99935186,-2.315878244220624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3In2F10_gen_4188_relaxed__1_relaxed.cif,-2.8882382,Na3In2F10_gen_4188_relaxed__1,2.8,1.758787461103056
CrystalLLM-with-sg,formula_LiLaS2_gen_2693_relaxed__1_relaxed.cif,0.9994571,-0.4200320024199719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaS2_gen_2693_relaxed__1_relaxed.cif,-1.8698605,LiLaS2_gen_2693_relaxed__1,2.75,0.82915619758885
CrystalLLM-with-sg,formula_Mg(CuAg)2_gen_6822_relaxed__1_relaxed.cif,-5.8226287e-06,-8.973854235294894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg(CuAg)2_gen_6822_relaxed__1_relaxed.cif,-0.16403338,Mg(CuAg)2_gen_6822_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na2VPS4_gen_4805_relaxed__1_relaxed.cif,0.0028482825,-7.917631148819371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2VPS4_gen_4805_relaxed__1_relaxed.cif,-1.0078628,Na2VPS4_gen_4805_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_Mg6CdPb13_gen_3797_relaxed__1_relaxed.cif,-0.0006412603,-0.1495644588391149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg6CdPb13_gen_3797_relaxed__1_relaxed.cif,-0.5756769,Mg6CdPb13_gen_3797_relaxed__1,3.0,1.7677669529663689
CrystalLLM-with-sg,formula_Na2In3Pb13_gen_5927_relaxed__1_relaxed.cif,-0.00054399297,-0.7350841850647896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2In3Pb13_gen_5927_relaxed__1_relaxed.cif,0.42022696,Na2In3Pb13_gen_5927_relaxed__1,4.0,3.6645015252516173
CrystalLLM-with-sg,formula_Na(AlGa2)5_gen_11953_relaxed__1_relaxed.cif,-0.0012306422,-0.0166298564202305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(AlGa2)5_gen_11953_relaxed__1_relaxed.cif,-0.09467714,Na(AlGa2)5_gen_11953_relaxed__1,6.6,1.854723699099141
CrystalLLM-with-sg,formula_MgAs2Pd3_gen_11474_relaxed__1_relaxed.cif,0.00086833537,-0.7151579543049833,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAs2Pd3_gen_11474_relaxed__1_relaxed.cif,-0.2858859,MgAs2Pd3_gen_11474_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Mg2Ti3ZnO7_gen_6524_relaxed__1_relaxed.cif,7.0519745e-05,-0.4168946366804627,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Ti3ZnO7_gen_6524_relaxed__1_relaxed.cif,-2.4951162,Mg2Ti3ZnO7_gen_6524_relaxed__1,2.875,1.165922381636102
CrystalLLM-with-sg,formula_MgRh5_gen_11422_relaxed__1_relaxed.cif,-0.0014221445,-8.194388598029705e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgRh5_gen_11422_relaxed__1_relaxed.cif,-0.20685175,MgRh5_gen_11422_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2GeP3Pd4_gen_7811_relaxed__1_relaxed.cif,-0.001480028,-0.9901453169493664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2GeP3Pd4_gen_7811_relaxed__1_relaxed.cif,-0.5100366,Na2GeP3Pd4_gen_7811_relaxed__1,5.166666666666667,1.5723301886761007
CrystalLLM-with-sg,formula_Na3Bi_gen_4108_relaxed__1_relaxed.cif,-0.00022558495,5.3040111135648736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Bi_gen_4108_relaxed__1_relaxed.cif,-0.31022313,Na3Bi_gen_4108_relaxed__1,4.5,4.330127018922194
CrystalLLM-with-sg,formula_Na3Cd2Ag_gen_8395_relaxed__1_relaxed.cif,-0.001706358,-0.5160623031994179,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Cd2Ag_gen_8395_relaxed__1_relaxed.cif,-0.11271869,Na3Cd2Ag_gen_8395_relaxed__1,5.3,1.7916472867168918
CrystalLLM-with-sg,formula_LiTb(GaRh)2_gen_2613_relaxed__1_relaxed.cif,-0.0015619881,-1.2146391051095673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb(GaRh)2_gen_2613_relaxed__1_relaxed.cif,-0.71898067,LiTb(GaRh)2_gen_2613_relaxed__1,7.0,4.281744192888376
CrystalLLM-with-sg,formula_Na2(GaAu)5_gen_3908_relaxed__1_relaxed.cif,-0.00086385757,-1.8590144791286445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2(GaAu)5_gen_3908_relaxed__1_relaxed.cif,-0.32888353,Na2(GaAu)5_gen_3908_relaxed__1,3.4285714285714284,0.9035079029052513
CrystalLLM-with-sg,formula_MnTe2Br_gen_5948_relaxed__1_relaxed.cif,0.0003585443,-2.4100996429435955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTe2Br_gen_5948_relaxed__1_relaxed.cif,-0.26182294,MnTe2Br_gen_5948_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_LiTb3Er3S8_gen_4871_relaxed__1_relaxed.cif,0.00041107088,-2.419510486635404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb3Er3S8_gen_4871_relaxed__1_relaxed.cif,-1.312473,LiTb3Er3S8_gen_4871_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiRhSe2_gen_5078_relaxed__1_relaxed.cif,-0.00037815422,-6.852618863268277e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiRhSe2_gen_5078_relaxed__1_relaxed.cif,-0.92971087,LiRhSe2_gen_5078_relaxed__1,5.0,2.1213203435596424
CrystalLLM-with-sg,formula_LiTmBiAu_gen_1984_relaxed__1_relaxed.cif,0.9872849,-30.311511354687624,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTmBiAu_gen_1984_relaxed__1_relaxed.cif,-0.15296102,LiTmBiAu_gen_1984_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_MnPbSe2_gen_4893_relaxed__1_relaxed.cif,1.0130874,-1.3662692341856478e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnPbSe2_gen_4893_relaxed__1_relaxed.cif,-0.42382213,MnPbSe2_gen_4893_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Mg2TlHg_gen_1610_relaxed__1_relaxed.cif,-0.0010715798,-0.0648285420271594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2TlHg_gen_1610_relaxed__1_relaxed.cif,-0.12148671,Mg2TlHg_gen_1610_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiTb2MgAg2_gen_5990_relaxed__1_relaxed.cif,3.4421682e-06,-4.195001245415751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb2MgAg2_gen_5990_relaxed__1_relaxed.cif,-0.15276475,LiTb2MgAg2_gen_5990_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_Mg2Cd3Cu5_gen_9002_relaxed__1_relaxed.cif,-0.0016811602,-1.0695895408330305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Cd3Cu5_gen_9002_relaxed__1_relaxed.cif,-0.04609345,Mg2Cd3Cu5_gen_9002_relaxed__1,6.444444444444445,1.7708197167232473
CrystalLLM-with-sg,formula_Na5Hg3_gen_1419_relaxed__1_relaxed.cif,-0.002529569,6.884018146963823e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Hg3_gen_1419_relaxed__1_relaxed.cif,-0.14146844,Na5Hg3_gen_1419_relaxed__1,3.2,2.4
CrystalLLM-with-sg,formula_LiV2F9_gen_2115_relaxed__1_relaxed.cif,1.0002471,-6.753841201894748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiV2F9_gen_2115_relaxed__1_relaxed.cif,-1.1828114,LiV2F9_gen_2115_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_MnCr_gen_3846_relaxed__1_relaxed.cif,-0.0022776723,-6.268476907661781,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCr_gen_3846_relaxed__1_relaxed.cif,0.13075295,MnCr_gen_3846_relaxed__1,5.5,1.6583123951777
CrystalLLM-with-sg,formula_Na4BiF6_gen_11857_relaxed__1_relaxed.cif,1.0032324,-4.9413963666174485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4BiF6_gen_11857_relaxed__1_relaxed.cif,-2.5067627,Na4BiF6_gen_11857_relaxed__1,4.333333333333333,1.3743685418725538
CrystalLLM-with-sg,formula_Na5Tl12Pb_gen_7532_relaxed__1_relaxed.cif,0.0010117069,-0.0061916795502677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Tl12Pb_gen_7532_relaxed__1_relaxed.cif,-0.11271761,Na5Tl12Pb_gen_7532_relaxed__1,10.333333333333334,1.0110500592068732
CrystalLLM-with-sg,formula_LiTaSnRu_gen_4198_relaxed__1_relaxed.cif,-0.0013733245,-4.919398270442982,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTaSnRu_gen_4198_relaxed__1_relaxed.cif,0.82120776,LiTaSnRu_gen_4198_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgPb2_gen_3433_relaxed__1_relaxed.cif,-0.0016598366,-5.0111325708162166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgPb2_gen_3433_relaxed__1_relaxed.cif,-0.024717435,MgPb2_gen_3433_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-with-sg,formula_MgZn5Cu2_gen_6603_relaxed__1_relaxed.cif,0.000211332,-3.409434978749286,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZn5Cu2_gen_6603_relaxed__1_relaxed.cif,0.09703812,MgZn5Cu2_gen_6603_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_LiTl8_gen_4980_relaxed__1_relaxed.cif,-0.0015699081,-1.093502557101684,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTl8_gen_4980_relaxed__1_relaxed.cif,0.0080833435,LiTl8_gen_4980_relaxed__1,2.4,1.8547236990991405
CrystalLLM-with-sg,formula_Na13Tl2_gen_7836_relaxed__1_relaxed.cif,-0.0013813153,-0.1874823319401382,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na13Tl2_gen_7836_relaxed__1_relaxed.cif,-0.009637043,Na13Tl2_gen_7836_relaxed__1,7.5,1.3844373104863459
CrystalLLM-with-sg,formula_Mo(WS3)2_gen_1742_relaxed__1_relaxed.cif,-0.00040861964,-0.7423171220835542,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo(WS3)2_gen_1742_relaxed__1_relaxed.cif,-0.94303644,Mo(WS3)2_gen_1742_relaxed__1,2.8181818181818183,0.8331955809010617
CrystalLLM-with-sg,formula_Mn7B3_gen_8030_relaxed__1_relaxed.cif,-0.0011042878,-2.871665185420012e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn7B3_gen_8030_relaxed__1_relaxed.cif,-0.25692004,Mn7B3_gen_8030_relaxed__1,5.2,2.4
CrystalLLM-with-sg,formula_LiMnFeAs2O9_gen_6799_relaxed__1_relaxed.cif,0.99885917,-0.3427603402477268,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnFeAs2O9_gen_6799_relaxed__1_relaxed.cif,-1.7284148,LiMnFeAs2O9_gen_6799_relaxed__1,2.5,1.1801936887041646
CrystalLLM-with-sg,formula_Mg2Cd2Pd2Au_gen_6718_relaxed__1_relaxed.cif,-0.00022575632,-1.009119131906978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Cd2Pd2Au_gen_6718_relaxed__1_relaxed.cif,-0.29998702,Mg2Cd2Pd2Au_gen_6718_relaxed__1,9.571428571428571,0.4948716593053934
CrystalLLM-with-sg,formula_LiLa_gen_7279_relaxed__1_relaxed.cif,-0.0006555468,-3.450538954837157e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLa_gen_7279_relaxed__1_relaxed.cif,0.1601392,LiLa_gen_7279_relaxed__1,8.5,4.5
CrystalLLM-with-sg,formula_LiMg2BeO4_gen_4945_relaxed__1_relaxed.cif,0.0015137643,-2.8907846660751466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMg2BeO4_gen_4945_relaxed__1_relaxed.cif,-1.431153,LiMg2BeO4_gen_4945_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-with-sg,formula_LiYb3_gen_7221_relaxed__1_relaxed.cif,-0.002172634,-1.3139068152193998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYb3_gen_7221_relaxed__1_relaxed.cif,0.030442521,LiYb3_gen_7221_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LiTm2B6O11_gen_5596_relaxed__1_relaxed.cif,0.9986117,-1.0320540894864632,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTm2B6O11_gen_5596_relaxed__1_relaxed.cif,-2.9456444,LiTm2B6O11_gen_5596_relaxed__1,2.3333333333333335,1.6996731711975948
CrystalLLM-with-sg,formula_Na3CrF6_gen_4826_relaxed__1_relaxed.cif,0.99917006,-0.2922640149691364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3CrF6_gen_4826_relaxed__1_relaxed.cif,-3.1154685,Na3CrF6_gen_4826_relaxed__1,2.6,2.0591260281974
CrystalLLM-with-sg,formula_Lu6Ga11_gen_5987_relaxed__1_relaxed.cif,-0.0007001236,-0.4352461638812459,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu6Ga11_gen_5987_relaxed__1_relaxed.cif,-0.6247777,Lu6Ga11_gen_5987_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Mn5Se6_gen_9045_relaxed__1_relaxed.cif,-0.0021915473,-1.0592264040152357e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn5Se6_gen_9045_relaxed__1_relaxed.cif,-0.3770632,Mn5Se6_gen_9045_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiZnGa_gen_11074_relaxed__1_relaxed.cif,-0.0027351715,-4.604384142659539,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnGa_gen_11074_relaxed__1_relaxed.cif,-0.22027329,LiZnGa_gen_11074_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Mg6AlCd_gen_7006_relaxed__1_relaxed.cif,-0.0004304871,-3.358315718143611,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg6AlCd_gen_7006_relaxed__1_relaxed.cif,-0.054106906,Mg6AlCd_gen_7006_relaxed__1,10.0,1.2649110640673518
CrystalLLM-with-sg,formula_Na2SmScS4_gen_1342_relaxed__1_relaxed.cif,-0.0014368296,-2.5481230773305668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SmScS4_gen_1342_relaxed__1_relaxed.cif,-2.044346,Na2SmScS4_gen_1342_relaxed__1,4.571428571428571,1.6781914463529615
CrystalLLM-with-sg,formula_Mg3ZrCd2_gen_11233_relaxed__1_relaxed.cif,-4.720688e-05,-6.60441416044398e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3ZrCd2_gen_11233_relaxed__1_relaxed.cif,-0.10311434,Mg3ZrCd2_gen_11233_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MnZn2Os_gen_2561_relaxed__1_relaxed.cif,-0.0025624074,-0.9916349881630312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnZn2Os_gen_2561_relaxed__1_relaxed.cif,0.853269,MnZn2Os_gen_2561_relaxed__1,4.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_Mn(NbH)2_gen_1250_relaxed__1_relaxed.cif,-0.0014244914,-1.6118632224974528e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn(NbH)2_gen_1250_relaxed__1_relaxed.cif,-0.26026952,Mn(NbH)2_gen_1250_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgZn5Au3_gen_1609_relaxed__1_relaxed.cif,-0.00018445402,-2.0146755365024456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZn5Au3_gen_1609_relaxed__1_relaxed.cif,-0.19643399,MgZn5Au3_gen_1609_relaxed__1,7.25,1.984313483298443
CrystalLLM-with-sg,formula_MgSn_gen_2993_relaxed__1_relaxed.cif,0.00011162087,-8.91592670936196e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSn_gen_2993_relaxed__1_relaxed.cif,-0.08844655,MgSn_gen_2993_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2Sr13_gen_10273_relaxed__1_relaxed.cif,-0.0015223809,-7.130464378199583e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Sr13_gen_10273_relaxed__1_relaxed.cif,-0.022482887,Na2Sr13_gen_10273_relaxed__1,10.666666666666666,0.6666666666666666
CrystalLLM-with-sg,formula_Na11Tl4Hg5_gen_11436_relaxed__1_relaxed.cif,-0.00088088214,-0.3794850175903734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na11Tl4Hg5_gen_11436_relaxed__1_relaxed.cif,-0.11201531,Na11Tl4Hg5_gen_11436_relaxed__1,6.55,2.5588083163847966
CrystalLLM-with-sg,formula_LiTb2Au_gen_2970_relaxed__1_relaxed.cif,-0.001359921,-6.409702836989695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb2Au_gen_2970_relaxed__1_relaxed.cif,-0.5127634,LiTb2Au_gen_2970_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_Na2Mg(Hg2Pb)2_gen_5970_relaxed__1_relaxed.cif,-0.0024715252,-0.0120167238885328,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Mg(Hg2Pb)2_gen_5970_relaxed__1_relaxed.cif,-0.17497282,Na2Mg(Hg2Pb)2_gen_5970_relaxed__1,8.222222222222221,2.3465235646603197
CrystalLLM-with-sg,formula_Mg2CdRh_gen_3955_relaxed__1_relaxed.cif,-5.6743622e-05,-0.5973171667880048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2CdRh_gen_3955_relaxed__1_relaxed.cif,-0.36093646,Mg2CdRh_gen_3955_relaxed__1,7.5,2.8722813232690143
CrystalLLM-with-sg,formula_Na2ErGeSe4_gen_2231_relaxed__1_relaxed.cif,0.9972937,-0.0456537157292662,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2ErGeSe4_gen_2231_relaxed__1_relaxed.cif,-1.3125666,Na2ErGeSe4_gen_2231_relaxed__1,4.0,2.1213203435596424
CrystalLLM-with-sg,formula_Na2CuGeS4_gen_10313_relaxed__1_relaxed.cif,0.9999317,-2.4305413173426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CuGeS4_gen_10313_relaxed__1_relaxed.cif,-0.8228216,Na2CuGeS4_gen_10313_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_Na2TlNiBr6_gen_1565_relaxed__1_relaxed.cif,-0.0003183335,-0.6582794898248464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlNiBr6_gen_1565_relaxed__1_relaxed.cif,-1.0291505,Na2TlNiBr6_gen_1565_relaxed__1,2.8,1.8330302779823362
CrystalLLM-with-sg,formula_Na2Os2O7_gen_3042_relaxed__1_relaxed.cif,-0.0021200366,-3.936514535739818,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Os2O7_gen_3042_relaxed__1_relaxed.cif,-1.2573862,Na2Os2O7_gen_3042_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_MgGaAg2_gen_481_relaxed__1_relaxed.cif,-0.00063893944,-2.71003460101552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgGaAg2_gen_481_relaxed__1_relaxed.cif,-0.18050599,MgGaAg2_gen_481_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgFe2Cu5O12_gen_5219_relaxed__1_relaxed.cif,0.0018669553,-0.064599699805686,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgFe2Cu5O12_gen_5219_relaxed__1_relaxed.cif,-1.2168484,MgFe2Cu5O12_gen_5219_relaxed__1,2.85,1.6209565077447328
CrystalLLM-with-sg,formula_Na5Cu4Pd9Pb2_gen_3048_relaxed__1_relaxed.cif,-0.0017850809,-0.6331632106888095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Cu4Pd9Pb2_gen_3048_relaxed__1_relaxed.cif,-0.12944296,Na5Cu4Pd9Pb2_gen_3048_relaxed__1,8.466666666666667,2.418447619628941
CrystalLLM-with-sg,formula_Mg2Hg_gen_7525_relaxed__1_relaxed.cif,-0.0010857694,-1.519807267399593,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Hg_gen_7525_relaxed__1_relaxed.cif,-0.19395629,Mg2Hg_gen_7525_relaxed__1,6.444444444444445,1.4989708403591155
CrystalLLM-with-sg,formula_LiTl2In_gen_11723_relaxed__1_relaxed.cif,-0.0012647435,-0.5743847564938251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTl2In_gen_11723_relaxed__1_relaxed.cif,-0.162653,LiTl2In_gen_11723_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_Mn3NiO6_gen_4231_relaxed__1_relaxed.cif,0.0008256808,-5.139899560901467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3NiO6_gen_4231_relaxed__1_relaxed.cif,-0.9710947,Mn3NiO6_gen_4231_relaxed__1,2.5714285714285716,1.3997084244475304
CrystalLLM-with-sg,formula_MgScIr4_gen_1842_relaxed__1_relaxed.cif,0.00012020767,-1.7588865670230545e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgScIr4_gen_1842_relaxed__1_relaxed.cif,-0.7679312,MgScIr4_gen_1842_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Mn2As2O7_gen_5949_relaxed__1_relaxed.cif,0.9986818,-0.7745104459838345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2As2O7_gen_5949_relaxed__1_relaxed.cif,-1.808753,Mn2As2O7_gen_5949_relaxed__1,2.0,1.3416407864998738
CrystalLLM-with-sg,formula_Mn(GaCu)2_gen_4973_relaxed__1_relaxed.cif,-0.0014950931,-7.542629430935129e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn(GaCu)2_gen_4973_relaxed__1_relaxed.cif,-0.0017948151,Mn(GaCu)2_gen_4973_relaxed__1,8.0,3.03315017762062
CrystalLLM-with-sg,formula_Mg3Si2S2O13_gen_10194_relaxed__1_relaxed.cif,1.0006819,-0.2815251694267012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3Si2S2O13_gen_10194_relaxed__1_relaxed.cif,-2.5995166,Mg3Si2S2O13_gen_10194_relaxed__1,2.125,1.1110243021644486
CrystalLLM-with-sg,formula_Na2Tl3Cd2_gen_3815_relaxed__1_relaxed.cif,-0.0014160536,-1.4953922819403944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Tl3Cd2_gen_3815_relaxed__1_relaxed.cif,-0.04340212,Na2Tl3Cd2_gen_3815_relaxed__1,5.333333333333333,0.9428090415820634
CrystalLLM-with-sg,formula_Lu2S3_gen_1886_relaxed__1_relaxed.cif,0.99852693,-1.641209761881656e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2S3_gen_1886_relaxed__1_relaxed.cif,-2.0664794,Lu2S3_gen_1886_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_Mn4GeMo_gen_5823_relaxed__1_relaxed.cif,-0.0004515946,-6.078600777902163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn4GeMo_gen_5823_relaxed__1_relaxed.cif,0.86450934,Mn4GeMo_gen_5823_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MnCd2S3_gen_11370_relaxed__1_relaxed.cif,-0.0018298812,-0.6401788834359368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCd2S3_gen_11370_relaxed__1_relaxed.cif,-0.5114838,MnCd2S3_gen_11370_relaxed__1,5.0,2.8284271247461903
CrystalLLM-with-sg,formula_Mg3(Si2Ru)2_gen_2584_relaxed__1_relaxed.cif,0.00059746206,-0.3337682712453019,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3(Si2Ru)2_gen_2584_relaxed__1_relaxed.cif,-0.2824294,Mg3(Si2Ru)2_gen_2584_relaxed__1,4.0,1.3228756555322954
CrystalLLM-with-sg,formula_LuGa2Ru_gen_4583_relaxed__1_relaxed.cif,-0.00034328178,-0.9455848933372484,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuGa2Ru_gen_4583_relaxed__1_relaxed.cif,-0.57897425,LuGa2Ru_gen_4583_relaxed__1,4.25,0.82915619758885
CrystalLLM-with-sg,formula_LiSnSe2_gen_6679_relaxed__1_relaxed.cif,0.9929544,-1.0130535600700112,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSnSe2_gen_6679_relaxed__1_relaxed.cif,-0.88660777,LiSnSe2_gen_6679_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MoPbO4_gen_2862_relaxed__1_relaxed.cif,0.9983094,-8.726013141530442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MoPbO4_gen_2862_relaxed__1_relaxed.cif,-1.7632093,MoPbO4_gen_2862_relaxed__1,3.0,2.160246899469287
CrystalLLM-with-sg,formula_Lu2AlCd_gen_9661_relaxed__1_relaxed.cif,-0.00022659078,-0.4694094340909771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2AlCd_gen_9661_relaxed__1_relaxed.cif,-0.3301047,Lu2AlCd_gen_9661_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_MnCuAu_gen_756_relaxed__1_relaxed.cif,-0.000915274,-1.0174602695698852e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCuAu_gen_756_relaxed__1_relaxed.cif,0.023473322,MnCuAu_gen_756_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MgPb3_gen_5017_relaxed__1_relaxed.cif,-0.0001103729,-5.92273517788977e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgPb3_gen_5017_relaxed__1_relaxed.cif,-0.037751377,MgPb3_gen_5017_relaxed__1,10.5,1.5
CrystalLLM-with-sg,formula_Na2PrF6_gen_10831_relaxed__1_relaxed.cif,1.0005324,-1.7335028761173125e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2PrF6_gen_10831_relaxed__1_relaxed.cif,-3.4055128,Na2PrF6_gen_10831_relaxed__1,3.4444444444444446,1.8324913891634047
CrystalLLM-with-sg,formula_MgBeNi2_gen_9857_relaxed__1_relaxed.cif,0.00023994222,-2.1096473412337526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBeNi2_gen_9857_relaxed__1_relaxed.cif,-0.0639291,MgBeNi2_gen_9857_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_Lu2S2Cl_gen_10522_relaxed__1_relaxed.cif,0.99982584,-1.6891013897718148e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2S2Cl_gen_10522_relaxed__1_relaxed.cif,-2.404791,Lu2S2Cl_gen_10522_relaxed__1,4.2,0.9797958971132713
CrystalLLM-with-sg,formula_Na3Li3(CuSe2)2_gen_7868_relaxed__1_relaxed.cif,1.0001926,-1.039025292594535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Li3(CuSe2)2_gen_7868_relaxed__1_relaxed.cif,-0.96088433,Na3Li3(CuSe2)2_gen_7868_relaxed__1,2.6,1.019803902718557
CrystalLLM-with-sg,formula_MgCd2SnHg4_gen_6556_relaxed__1_relaxed.cif,-0.0006308742,-0.5257792412284028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCd2SnHg4_gen_6556_relaxed__1_relaxed.cif,-0.051846415,MgCd2SnHg4_gen_6556_relaxed__1,7.333333333333333,4.921607686744467
CrystalLLM-with-sg,formula_Na2Sr5In3H_gen_729_relaxed__1_relaxed.cif,0.00023128092,-1.3789230872739495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Sr5In3H_gen_729_relaxed__1_relaxed.cif,-0.4250798,Na2Sr5In3H_gen_729_relaxed__1,2.875,0.5994789404140899
CrystalLLM-with-sg,formula_MgTlPd2_gen_2009_relaxed__1_relaxed.cif,-0.0015646927,-1.0720756651190084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTlPd2_gen_2009_relaxed__1_relaxed.cif,-0.38625425,MgTlPd2_gen_2009_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na2TbF6_gen_8667_relaxed__1_relaxed.cif,1.0000464,-1.245169631576288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TbF6_gen_8667_relaxed__1_relaxed.cif,-3.4358091,Na2TbF6_gen_8667_relaxed__1,3.3333333333333335,2.357022603955158
CrystalLLM-with-sg,formula_Na6Sr5_gen_8809_relaxed__1_relaxed.cif,-0.0027652606,-0.2450596506012822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na6Sr5_gen_8809_relaxed__1_relaxed.cif,-0.0008057505,Na6Sr5_gen_8809_relaxed__1,8.0,1.4142135623730951
CrystalLLM-with-sg,formula_LiSm5(RhO6)2_gen_4617_relaxed__1_relaxed.cif,0.0023048557,-3.4596978496200768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSm5(RhO6)2_gen_4617_relaxed__1_relaxed.cif,-2.4594257,LiSm5(RhO6)2_gen_4617_relaxed__1,2.4,2.009975124224178
CrystalLLM-with-sg,formula_Lu3(Al2Sn)2_gen_11061_relaxed__1_relaxed.cif,0.0005904697,-0.813552692547657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu3(Al2Sn)2_gen_11061_relaxed__1_relaxed.cif,-0.5464365,Lu3(Al2Sn)2_gen_11061_relaxed__1,5.25,2.165063509461097
CrystalLLM-with-sg,formula_LiMn2SiO6_gen_4717_relaxed__1_relaxed.cif,0.9997494,-0.2823019439935079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMn2SiO6_gen_4717_relaxed__1_relaxed.cif,-2.1237302,LiMn2SiO6_gen_4717_relaxed__1,2.3,1.6155494421403511
CrystalLLM-with-sg,formula_Na2Ca3SbO6_gen_3005_relaxed__1_relaxed.cif,0.998304,-4.43880571560748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Ca3SbO6_gen_3005_relaxed__1_relaxed.cif,-2.21063,Na2Ca3SbO6_gen_3005_relaxed__1,2.4,1.8000000000000003
CrystalLLM-with-sg,formula_MnCdBiS4_gen_10128_relaxed__1_relaxed.cif,0.0010442212,-3.229277448629159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCdBiS4_gen_10128_relaxed__1_relaxed.cif,-0.40513325,MnCdBiS4_gen_10128_relaxed__1,2.5714285714285716,1.590789817951435
CrystalLLM-with-sg,formula_Na4Sb3Se8_gen_10926_relaxed__1_relaxed.cif,0.025732236,-2.7015327925768924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Sb3Se8_gen_10926_relaxed__1_relaxed.cif,-0.7467135,Na4Sb3Se8_gen_10926_relaxed__1,3.142857142857143,1.4568627181693672
CrystalLLM-with-sg,formula_Mn2GeS_gen_9498_relaxed__1_relaxed.cif,-0.00047098473,-0.1521621048327443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2GeS_gen_9498_relaxed__1_relaxed.cif,-0.5740555,Mn2GeS_gen_9498_relaxed__1,3.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Na3PrBi2F12_gen_4974_relaxed__1_relaxed.cif,1.0016499,-1.01774906649996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3PrBi2F12_gen_4974_relaxed__1_relaxed.cif,-3.033559,Na3PrBi2F12_gen_4974_relaxed__1,4.0,0.9258200997725514
CrystalLLM-with-sg,formula_Na3Ce2YTe6_gen_4953_relaxed__1_relaxed.cif,0.99824905,-1.1932244484103174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Ce2YTe6_gen_4953_relaxed__1_relaxed.cif,-1.115285,Na3Ce2YTe6_gen_4953_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_MgNbRu2_gen_11107_relaxed__1_relaxed.cif,-0.0007099137,-4.3548801540877767e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgNbRu2_gen_11107_relaxed__1_relaxed.cif,-0.23989542,MgNbRu2_gen_11107_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na3Sb_gen_5837_relaxed__1_relaxed.cif,-0.00331584,-0.8564601757483105,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Sb_gen_5837_relaxed__1_relaxed.cif,-0.46027538,Na3Sb_gen_5837_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Mg(ZnP)2_gen_11221_relaxed__1_relaxed.cif,0.9995372,-1.7155156873277325e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg(ZnP)2_gen_11221_relaxed__1_relaxed.cif,-0.37276983,Mg(ZnP)2_gen_11221_relaxed__1,4.4,0.7999999999999999
CrystalLLM-with-sg,formula_LiPt2W_gen_8906_relaxed__1_relaxed.cif,-0.0057915114,-3.888550271036491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPt2W_gen_8906_relaxed__1_relaxed.cif,0.29037333,LiPt2W_gen_8906_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na7Hg3_gen_7674_relaxed__1_relaxed.cif,-0.0028447434,-0.3805948967419315,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na7Hg3_gen_7674_relaxed__1_relaxed.cif,-0.1609576,Na7Hg3_gen_7674_relaxed__1,4.8,1.8330302779823362
CrystalLLM-with-sg,formula_Na2Ti3CuSe6_gen_3600_relaxed__1_relaxed.cif,0.9995853,-0.0528183914723582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Ti3CuSe6_gen_3600_relaxed__1_relaxed.cif,-1.0326676,Na2Ti3CuSe6_gen_3600_relaxed__1,2.6666666666666665,1.1055415967851334
CrystalLLM-with-sg,formula_Na2SrSn8_gen_2201_relaxed__1_relaxed.cif,0.0011480972,-1.0976815441907446,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SrSn8_gen_2201_relaxed__1_relaxed.cif,-0.36436722,Na2SrSn8_gen_2201_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Mg2(ScAg)3_gen_10909_relaxed__1_relaxed.cif,-0.00036466122,-1.291092367478966e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2(ScAg)3_gen_10909_relaxed__1_relaxed.cif,-0.12970026,Mg2(ScAg)3_gen_10909_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mg2BPt4Rh_gen_2347_relaxed__1_relaxed.cif,-0.0018933564,-2.039820333796186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2BPt4Rh_gen_2347_relaxed__1_relaxed.cif,-0.34130493,Mg2BPt4Rh_gen_2347_relaxed__1,5.714285714285714,4.462999814803802
CrystalLLM-with-sg,formula_Na3Sr5La_gen_11264_relaxed__1_relaxed.cif,-0.0015460923,-1.1361594324043932e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Sr5La_gen_11264_relaxed__1_relaxed.cif,0.15014622,Na3Sr5La_gen_11264_relaxed__1,7.25,1.7853571071357126
CrystalLLM-with-sg,formula_MgNiIr_gen_9480_relaxed__1_relaxed.cif,-0.00069411844,-1.245857862176837e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgNiIr_gen_9480_relaxed__1_relaxed.cif,-0.2697573,MgNiIr_gen_9480_relaxed__1,9.333333333333334,1.8856180831641267
CrystalLLM-with-sg,formula_LiSmCu2_gen_4941_relaxed__1_relaxed.cif,-0.0013007224,-1.0428003368371002,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSmCu2_gen_4941_relaxed__1_relaxed.cif,-0.080527335,LiSmCu2_gen_4941_relaxed__1,3.0,2.8284271247461903
CrystalLLM-with-sg,formula_MnTl2Cu3S4_gen_4896_relaxed__1_relaxed.cif,0.0045567527,-0.3884154406975338,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTl2Cu3S4_gen_4896_relaxed__1_relaxed.cif,-0.34247774,MnTl2Cu3S4_gen_4896_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_Mn3W_gen_4907_relaxed__1_relaxed.cif,-0.0011904612,-9.332501787349258e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3W_gen_4907_relaxed__1_relaxed.cif,-0.04792303,Mn3W_gen_4907_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na2CaSbSe4_gen_3708_relaxed__1_relaxed.cif,0.860374,-3.4725647478495825,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CaSbSe4_gen_3708_relaxed__1_relaxed.cif,-0.9831314,Na2CaSbSe4_gen_3708_relaxed__1,4.8,0.7483314773547883
CrystalLLM-with-sg,formula_Na2Hg3Sb_gen_11901_relaxed__1_relaxed.cif,-0.0025031157,-0.9122810395349537,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Hg3Sb_gen_11901_relaxed__1_relaxed.cif,-0.24906977,Na2Hg3Sb_gen_11901_relaxed__1,7.0,2.23606797749979
CrystalLLM-with-sg,formula_Mn3H2Os_gen_2001_relaxed__1_relaxed.cif,-0.0009092912,-3.675465599907907,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3H2Os_gen_2001_relaxed__1_relaxed.cif,-0.04862143,Mn3H2Os_gen_2001_relaxed__1,2.3333333333333335,1.1055415967851334
CrystalLLM-with-sg,formula_LiTm2Pd_gen_4814_relaxed__1_relaxed.cif,8.7723136e-05,-3.987330884264321,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTm2Pd_gen_4814_relaxed__1_relaxed.cif,-0.5270561,LiTm2Pd_gen_4814_relaxed__1,6.0,1.224744871391589
CrystalLLM-with-sg,formula_Na2VCuO4_gen_5665_relaxed__1_relaxed.cif,-0.0011275746,-1.568421920508445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2VCuO4_gen_5665_relaxed__1_relaxed.cif,-0.81610525,Na2VCuO4_gen_5665_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_MgZn2_gen_2738_relaxed__1_relaxed.cif,-0.0014573336,-2.399754566074656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZn2_gen_2738_relaxed__1_relaxed.cif,-0.08580738,MgZn2_gen_2738_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiPr(DyTe2)2_gen_11788_relaxed__1_relaxed.cif,0.999228,-9.024840378250495,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr(DyTe2)2_gen_11788_relaxed__1_relaxed.cif,-1.269167,LiPr(DyTe2)2_gen_11788_relaxed__1,3.5,1.8708286933869707
CrystalLLM-with-sg,formula_MgMnPdRh_gen_5696_relaxed__1_relaxed.cif,1.0099262e-05,-3.045758835369859,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgMnPdRh_gen_5696_relaxed__1_relaxed.cif,-0.28638843,MgMnPdRh_gen_5696_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na3GaSb2_gen_232_relaxed__1_relaxed.cif,-3.8649887e-05,-1.041429858415059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3GaSb2_gen_232_relaxed__1_relaxed.cif,-0.39869463,Na3GaSb2_gen_232_relaxed__1,4.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Mg2Zn3_gen_2466_relaxed__1_relaxed.cif,-0.002934195,-1.4387392164874606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Zn3_gen_2466_relaxed__1_relaxed.cif,-0.04247524,Mg2Zn3_gen_2466_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_MnAg2Br7_gen_11098_relaxed__1_relaxed.cif,0.99964225,-0.0771617232966425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAg2Br7_gen_11098_relaxed__1_relaxed.cif,-0.89516366,MnAg2Br7_gen_11098_relaxed__1,2.375,1.1110243021644486
CrystalLLM-with-sg,formula_Na2AgGe3O8_gen_865_relaxed__1_relaxed.cif,1.0005014,-4.451990239169787,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2AgGe3O8_gen_865_relaxed__1_relaxed.cif,-1.4614856,Na2AgGe3O8_gen_865_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_LiPd2F6_gen_5369_relaxed__1_relaxed.cif,1.0023059,-1.3897263277622731,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPd2F6_gen_5369_relaxed__1_relaxed.cif,-1.9213089,LiPd2F6_gen_5369_relaxed__1,2.4444444444444446,0.8314794192830981
CrystalLLM-with-sg,formula_Na4LiCe3S8_gen_8571_relaxed__1_relaxed.cif,0.9993652,-8.437163949377277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4LiCe3S8_gen_8571_relaxed__1_relaxed.cif,-1.5064858,Na4LiCe3S8_gen_8571_relaxed__1,5.230769230769231,2.1538461538461537
CrystalLLM-with-sg,formula_MgSc4Rh2Au_gen_7483_relaxed__1_relaxed.cif,-0.0011457093,-4.875755884252119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSc4Rh2Au_gen_7483_relaxed__1_relaxed.cif,-0.5823552,MgSc4Rh2Au_gen_7483_relaxed__1,6.0,2.6457513110645907
CrystalLLM-with-sg,formula_Mn(SbO2)2_gen_3849_relaxed__1_relaxed.cif,-0.00021451339,-1.1574784364251791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn(SbO2)2_gen_3849_relaxed__1_relaxed.cif,-1.7880976,Mn(SbO2)2_gen_3849_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Na2TlIn2_gen_1863_relaxed__1_relaxed.cif,-0.0013827905,-0.7685742830764262,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlIn2_gen_1863_relaxed__1_relaxed.cif,-0.11078957,Na2TlIn2_gen_1863_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_MgGe2B3HO9_gen_6546_relaxed__1_relaxed.cif,0.99929416,-1.7714606326251985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgGe2B3HO9_gen_6546_relaxed__1_relaxed.cif,-2.1476107,MgGe2B3HO9_gen_6546_relaxed__1,1.9411764705882353,1.1616716269489116
CrystalLLM-with-sg,formula_Na2TlAuBr6_gen_4321_relaxed__1_relaxed.cif,0.9988445,-0.4323574180802231,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlAuBr6_gen_4321_relaxed__1_relaxed.cif,-1.3697028,Na2TlAuBr6_gen_4321_relaxed__1,2.5555555555555554,1.0657403385139377
CrystalLLM-with-sg,formula_Na2CrInSe4_gen_5857_relaxed__1_relaxed.cif,0.079682454,-2.4756052653051226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CrInSe4_gen_5857_relaxed__1_relaxed.cif,-0.59808004,Na2CrInSe4_gen_5857_relaxed__1,3.75,1.7853571071357126
CrystalLLM-with-sg,formula_LuMg7_gen_5939_relaxed__1_relaxed.cif,0.0003251396,-1.7161429147700242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuMg7_gen_5939_relaxed__1_relaxed.cif,0.010492101,LuMg7_gen_5939_relaxed__1,11.0,1.0
CrystalLLM-with-sg,formula_Na3Er2HfS6_gen_4024_relaxed__1_relaxed.cif,0.99894905,-2.5625115129527134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Er2HfS6_gen_4024_relaxed__1_relaxed.cif,-1.607373,Na3Er2HfS6_gen_4024_relaxed__1,3.2,1.9390719429665317
CrystalLLM-with-sg,formula_Mg5Sb_gen_6500_relaxed__1_relaxed.cif,-0.0008460954,-2.072406248531437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg5Sb_gen_6500_relaxed__1_relaxed.cif,-0.28157532,Mg5Sb_gen_6500_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiMg5Cd3_gen_7679_relaxed__1_relaxed.cif,8.3807856e-05,-1.1984111344765414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMg5Cd3_gen_7679_relaxed__1_relaxed.cif,-0.08023843,LiMg5Cd3_gen_7679_relaxed__1,9.833333333333334,3.0776975521032313
CrystalLLM-with-sg,formula_MgBiAu_gen_10699_relaxed__1_relaxed.cif,-6.8992376e-05,-0.1758732762402809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBiAu_gen_10699_relaxed__1_relaxed.cif,-0.3281886,MgBiAu_gen_10699_relaxed__1,4.0,0.816496580927726
CrystalLLM-with-sg,formula_Mg3Ni_gen_4158_relaxed__1_relaxed.cif,0.001871232,-4.3417565591523815,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3Ni_gen_4158_relaxed__1_relaxed.cif,0.016984731,Mg3Ni_gen_4158_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiYAu2_gen_9710_relaxed__1_relaxed.cif,-0.002355203,-0.9757168318071272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYAu2_gen_9710_relaxed__1_relaxed.cif,-0.4268459,LiYAu2_gen_9710_relaxed__1,8.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_Na3PH2O3F5_gen_6605_relaxed__1_relaxed.cif,1.0010942,-0.6806695920707737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3PH2O3F5_gen_6605_relaxed__1_relaxed.cif,-2.5115771,Na3PH2O3F5_gen_6605_relaxed__1,1.9333333333333333,1.1813363431112902
CrystalLLM-with-sg,formula_Lu2AlTl_gen_5230_relaxed__1_relaxed.cif,3.103167e-05,-0.4838249644201252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2AlTl_gen_5230_relaxed__1_relaxed.cif,-0.35569605,Lu2AlTl_gen_5230_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiLaZnIn2_gen_5213_relaxed__1_relaxed.cif,-0.0019724555,-2.7623551633300414,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaZnIn2_gen_5213_relaxed__1_relaxed.cif,-0.2825478,LiLaZnIn2_gen_5213_relaxed__1,4.0,2.345207879911715
CrystalLLM-with-sg,formula_MgSc3Ga_gen_9594_relaxed__1_relaxed.cif,-0.0009619072,-0.1741457321501253,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSc3Ga_gen_9594_relaxed__1_relaxed.cif,-0.4610264,MgSc3Ga_gen_9594_relaxed__1,8.0,2.1908902300206643
CrystalLLM-with-sg,formula_LiLaZnAu2_gen_9355_relaxed__1_relaxed.cif,-0.0019331835,-4.078906142205279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaZnAu2_gen_9355_relaxed__1_relaxed.cif,-0.03972496,LiLaZnAu2_gen_9355_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Na4Zn3Au13_gen_1813_relaxed__1_relaxed.cif,-0.0028045923,-0.0193381504161944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Zn3Au13_gen_1813_relaxed__1_relaxed.cif,-0.28554305,Na4Zn3Au13_gen_1813_relaxed__1,5.5,1.6881943016134133
CrystalLLM-with-sg,formula_Na2Hg3Te4_gen_11279_relaxed__1_relaxed.cif,-0.0031642541,-0.3885937034557857,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Hg3Te4_gen_11279_relaxed__1_relaxed.cif,-0.5701028,Na2Hg3Te4_gen_11279_relaxed__1,3.125,1.2686114456365274
CrystalLLM-with-sg,formula_Na2Sr2Cu(RuO4)2_gen_3741_relaxed__1_relaxed.cif,-0.00041604787,-2.296623418360773e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Sr2Cu(RuO4)2_gen_3741_relaxed__1_relaxed.cif,-1.7176144,Na2Sr2Cu(RuO4)2_gen_3741_relaxed__1,2.857142857142857,2.19925775976295
CrystalLLM-with-sg,formula_Na2Tm2MnO6_gen_56_relaxed__1_relaxed.cif,0.99545205,-5.90578591080362,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Tm2MnO6_gen_56_relaxed__1_relaxed.cif,-1.4862493,Na2Tm2MnO6_gen_56_relaxed__1,3.2,2.638181191654584
CrystalLLM-with-sg,formula_Na3N2O7_gen_8783_relaxed__1_relaxed.cif,0.0034150407,-0.6658496661596057,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3N2O7_gen_8783_relaxed__1_relaxed.cif,-1.0869248,Na3N2O7_gen_8783_relaxed__1,2.727272727272727,2.4528613751330983
CrystalLLM-with-sg,formula_LiMgTlPb_gen_9878_relaxed__1_relaxed.cif,-0.0010486059,-5.646912076995764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgTlPb_gen_9878_relaxed__1_relaxed.cif,0.049261913,LiMgTlPb_gen_9878_relaxed__1,5.5,3.570714214271425
CrystalLLM-with-sg,formula_Na2CaIn2_gen_11495_relaxed__1_relaxed.cif,-0.0010913238,-1.24226508834036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CaIn2_gen_11495_relaxed__1_relaxed.cif,-0.20298193,Na2CaIn2_gen_11495_relaxed__1,6.0,1.0954451150103321
CrystalLLM-with-sg,formula_Mo2IrW_gen_3093_relaxed__1_relaxed.cif,-0.0008973591,-1.914010268155094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo2IrW_gen_3093_relaxed__1_relaxed.cif,-0.18466236,Mo2IrW_gen_3093_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Mg3CdGa_gen_6759_relaxed__1_relaxed.cif,-0.00035684556,-1.1208227591907065e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3CdGa_gen_6759_relaxed__1_relaxed.cif,-0.11987358,Mg3CdGa_gen_6759_relaxed__1,10.4,0.8
CrystalLLM-with-sg,formula_LiScP3HPd4_gen_10283_relaxed__1_relaxed.cif,0.9975209,-1.63738957447561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiScP3HPd4_gen_10283_relaxed__1_relaxed.cif,-1.0108006,LiScP3HPd4_gen_10283_relaxed__1,3.5,2.362907813126304
CrystalLLM-with-sg,formula_Mg2ZnRh_gen_4412_relaxed__1_relaxed.cif,-0.00037148967,-0.0374692905297655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2ZnRh_gen_4412_relaxed__1_relaxed.cif,-0.4453247,Mg2ZnRh_gen_4412_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LiV3O4_gen_10919_relaxed__1_relaxed.cif,-0.00027823448,-1.1411819978577133e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiV3O4_gen_10919_relaxed__1_relaxed.cif,-2.2424245,LiV3O4_gen_10919_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Mg3P4Ir2Ru3_gen_5631_relaxed__1_relaxed.cif,-8.392334e-05,-0.8913402078743136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3P4Ir2Ru3_gen_5631_relaxed__1_relaxed.cif,-0.630037,Mg3P4Ir2Ru3_gen_5631_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_MgZnCd2_gen_6767_relaxed__1_relaxed.cif,-0.0013012253,-0.7866462157184236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZnCd2_gen_6767_relaxed__1_relaxed.cif,-0.05902466,MgZnCd2_gen_6767_relaxed__1,6.0,3.3166247903554
CrystalLLM-with-sg,formula_Mn(PO3)3_gen_11894_relaxed__1_relaxed.cif,1.0005076,-1.0677377767027392,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn(PO3)3_gen_11894_relaxed__1_relaxed.cif,-2.026253,Mn(PO3)3_gen_11894_relaxed__1,1.8333333333333333,1.1426091000668408
CrystalLLM-with-sg,formula_Na4Se11_gen_4195_relaxed__1_relaxed.cif,0.99910474,-0.0840185446817682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Se11_gen_4195_relaxed__1_relaxed.cif,-0.7531899,Na4Se11_gen_4195_relaxed__1,2.4166666666666665,1.3819269959814167
CrystalLLM-with-sg,formula_Na2Hg6Pt_gen_2792_relaxed__1_relaxed.cif,-0.0017160699,-1.054538261059324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Hg6Pt_gen_2792_relaxed__1_relaxed.cif,-0.027727589,Na2Hg6Pt_gen_2792_relaxed__1,7.333333333333333,2.494438257849294
CrystalLLM-with-sg,formula_Na3Ho3I10_gen_731_relaxed__1_relaxed.cif,0.99737453,-0.0343857785772849,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Ho3I10_gen_731_relaxed__1_relaxed.cif,-1.0284636,Na3Ho3I10_gen_731_relaxed__1,3.5833333333333335,1.0374916331657278
CrystalLLM-with-sg,formula_Na3AlSb3S8_gen_9673_relaxed__1_relaxed.cif,0.9971056,-3.201866857619672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3AlSb3S8_gen_9673_relaxed__1_relaxed.cif,-1.2410256,Na3AlSb3S8_gen_9673_relaxed__1,5.25,2.9047375096555625
CrystalLLM-with-sg,formula_Na3Ce3YSe8_gen_1327_relaxed__1_relaxed.cif,-0.0010547377,-2.1056023767837067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Ce3YSe8_gen_1327_relaxed__1_relaxed.cif,-0.808177,Na3Ce3YSe8_gen_1327_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_LuTaRu2_gen_9131_relaxed__1_relaxed.cif,-0.00039593875,-9.917563759370017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuTaRu2_gen_9131_relaxed__1_relaxed.cif,-0.5088537,LuTaRu2_gen_9131_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mn3Co_gen_10965_relaxed__1_relaxed.cif,-0.002245985,-0.0780145655020567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3Co_gen_10965_relaxed__1_relaxed.cif,0.06839383,Mn3Co_gen_10965_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiP2_gen_1993_relaxed__1_relaxed.cif,0.99773335,-1.026949442855915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiP2_gen_1993_relaxed__1_relaxed.cif,-0.41423833,LiP2_gen_1993_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_LiPrSi_gen_2857_relaxed__1_relaxed.cif,0.0015895516,-5.284898632140908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrSi_gen_2857_relaxed__1_relaxed.cif,-0.36434463,LiPrSi_gen_2857_relaxed__1,1.3333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_LiMnPbO3_gen_11891_relaxed__1_relaxed.cif,0.9948418,-0.1740922675322062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnPbO3_gen_11891_relaxed__1_relaxed.cif,-1.8150493,LiMnPbO3_gen_11891_relaxed__1,3.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_LiTm3(ScTe3)2_gen_1913_relaxed__1_relaxed.cif,0.99885345,-1.6113630872053917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTm3(ScTe3)2_gen_1913_relaxed__1_relaxed.cif,-1.4818202,LiTm3(ScTe3)2_gen_1913_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_Na7(SnSb)2_gen_3370_relaxed__1_relaxed.cif,0.049202554,-1.5452450335963934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na7(SnSb)2_gen_3370_relaxed__1_relaxed.cif,-0.28074405,Na7(SnSb)2_gen_3370_relaxed__1,6.666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Na2CuSnCl5_gen_3429_relaxed__1_relaxed.cif,0.9997046,-0.0330768635091522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CuSnCl5_gen_3429_relaxed__1_relaxed.cif,-1.311791,Na2CuSnCl5_gen_3429_relaxed__1,2.8333333333333335,0.6871842709362768
CrystalLLM-with-sg,formula_LiY2PdC_gen_11522_relaxed__1_relaxed.cif,0.0008413121,-4.437168488565873,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY2PdC_gen_11522_relaxed__1_relaxed.cif,0.08557555,LiY2PdC_gen_11522_relaxed__1,6.285714285714286,1.4846149779161804
CrystalLLM-with-sg,formula_LuAgHg_gen_2238_relaxed__1_relaxed.cif,-0.00022780895,-4.399880477299347e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuAgHg_gen_2238_relaxed__1_relaxed.cif,-0.35493386,LuAgHg_gen_2238_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Na2RuF7_gen_5274_relaxed__1_relaxed.cif,0.9988195,-0.8279721456301792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2RuF7_gen_5274_relaxed__1_relaxed.cif,-2.5982943,Na2RuF7_gen_5274_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_LuAlHg2_gen_8_relaxed__1_relaxed.cif,-0.001022473,-0.8658218565883121,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuAlHg2_gen_8_relaxed__1_relaxed.cif,-0.22187442,LuAlHg2_gen_8_relaxed__1,6.4,0.4898979485566356
CrystalLLM-with-sg,formula_Na6Rh_gen_11364_relaxed__1_relaxed.cif,-0.0024399236,-0.6152223299472518,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na6Rh_gen_11364_relaxed__1_relaxed.cif,0.23906496,Na6Rh_gen_11364_relaxed__1,5.5,2.179449471770337
CrystalLLM-with-sg,formula_LiYPb2_gen_5541_relaxed__1_relaxed.cif,0.00012965128,-6.699514509290205e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYPb2_gen_5541_relaxed__1_relaxed.cif,-0.21196494,LiYPb2_gen_5541_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Na(SnTe2)2_gen_6768_relaxed__1_relaxed.cif,-0.0016553327,-0.1295205221493274,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(SnTe2)2_gen_6768_relaxed__1_relaxed.cif,-0.31210238,Na(SnTe2)2_gen_6768_relaxed__1,6.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_LiPd3Au4_gen_9004_relaxed__1_relaxed.cif,-0.0008223355,-2.776303496574656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPd3Au4_gen_9004_relaxed__1_relaxed.cif,-0.18481018,LiPd3Au4_gen_9004_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_MgV2PdO6_gen_4356_relaxed__1_relaxed.cif,0.998973,-0.2122262961693416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgV2PdO6_gen_4356_relaxed__1_relaxed.cif,-2.1922808,MgV2PdO6_gen_4356_relaxed__1,2.1,1.57797338380595
CrystalLLM-with-sg,formula_Na3LiS2_gen_9036_relaxed__1_relaxed.cif,-0.004009776,-0.0539055775362809,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3LiS2_gen_9036_relaxed__1_relaxed.cif,0.057163656,Na3LiS2_gen_9036_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na(Cd3Sn)2_gen_1393_relaxed__1_relaxed.cif,-0.001855813,-0.8951598593281926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(Cd3Sn)2_gen_1393_relaxed__1_relaxed.cif,-0.14679669,Na(Cd3Sn)2_gen_1393_relaxed__1,4.666666666666667,2.4267032964268394
CrystalLLM-with-sg,formula_Na3Ho2FeO6_gen_5177_relaxed__1_relaxed.cif,-0.00082430243,-8.341174873714141e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Ho2FeO6_gen_5177_relaxed__1_relaxed.cif,-1.4900535,Na3Ho2FeO6_gen_5177_relaxed__1,3.7142857142857144,0.6998542122237652
CrystalLLM-with-sg,formula_LiTb2Nb2V2O12_gen_1320_relaxed__1_relaxed.cif,1.0001072,-1.1254357776641204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb2Nb2V2O12_gen_1320_relaxed__1_relaxed.cif,-3.0880594,LiTb2Nb2V2O12_gen_1320_relaxed__1,1.7647058823529411,1.0017286097603766
CrystalLLM-with-sg,formula_Mn2PdAuN_gen_9397_relaxed__1_relaxed.cif,-0.0024217963,-2.193303295029194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2PdAuN_gen_9397_relaxed__1_relaxed.cif,-0.13916776,Mn2PdAuN_gen_9397_relaxed__1,3.2,2.6381811916545836
CrystalLLM-with-sg,formula_Mg3Ga3Ge2Pt_gen_11336_relaxed__1_relaxed.cif,-4.3246895e-05,-7.647663024408163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3Ga3Ge2Pt_gen_11336_relaxed__1_relaxed.cif,-0.3493683,Mg3Ga3Ge2Pt_gen_11336_relaxed__1,4.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_LiPr2TmSe5_gen_6808_relaxed__1_relaxed.cif,0.9978305,-0.6966016163537044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr2TmSe5_gen_6808_relaxed__1_relaxed.cif,-1.7370572,LiPr2TmSe5_gen_6808_relaxed__1,3.7142857142857144,1.2777531299998797
CrystalLLM-with-sg,formula_LiY2ErC_gen_4_relaxed__1_relaxed.cif,-0.0020113438,-1.0006301676204312e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY2ErC_gen_4_relaxed__1_relaxed.cif,-0.23463765,LiY2ErC_gen_4_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_MgCdAg2_gen_1725_relaxed__1_relaxed.cif,0.000501357,-2.635754477267023,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCdAg2_gen_1725_relaxed__1_relaxed.cif,-0.09979703,MgCdAg2_gen_1725_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na2CoCuH6_gen_7726_relaxed__1_relaxed.cif,-0.0008861348,-1.492155832558543e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CoCuH6_gen_7726_relaxed__1_relaxed.cif,-0.25272337,Na2CoCuH6_gen_7726_relaxed__1,3.6,3.32264954516723
CrystalLLM-with-sg,formula_MgSe2_gen_1144_relaxed__1_relaxed.cif,0.99653053,-0.2703568574169906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSe2_gen_1144_relaxed__1_relaxed.cif,-0.76469123,MgSe2_gen_1144_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_MnBe5_gen_5774_relaxed__1_relaxed.cif,-0.002656933,-12.005111042646869,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnBe5_gen_5774_relaxed__1_relaxed.cif,0.05541338,MnBe5_gen_5774_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MnZn2Pd_gen_1096_relaxed__1_relaxed.cif,-0.0013115108,-1.3358358972247318e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnZn2Pd_gen_1096_relaxed__1_relaxed.cif,-0.21619032,MnZn2Pd_gen_1096_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiScBiAu_gen_4882_relaxed__1_relaxed.cif,0.0013266206,-2.647366520775478,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiScBiAu_gen_4882_relaxed__1_relaxed.cif,-0.39391214,LiScBiAu_gen_4882_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na2Li2Ag2Hg_gen_9853_relaxed__1_relaxed.cif,-0.0017918013,-0.7709776096669102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Li2Ag2Hg_gen_9853_relaxed__1_relaxed.cif,-0.21086732,Na2Li2Ag2Hg_gen_9853_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na5Ga2Ge2Se9_gen_10413_relaxed__1_relaxed.cif,0.9986936,-0.1233524169524804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Ga2Ge2Se9_gen_10413_relaxed__1_relaxed.cif,-0.85632396,Na5Ga2Ge2Se9_gen_10413_relaxed__1,2.5625,1.1162856937182344
CrystalLLM-with-sg,formula_Na4HPt2Pb5_gen_11563_relaxed__1_relaxed.cif,0.99730027,-3.288377554038312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4HPt2Pb5_gen_11563_relaxed__1_relaxed.cif,-0.18118475,Na4HPt2Pb5_gen_11563_relaxed__1,2.0,1.6903085094570331
CrystalLLM-with-sg,formula_Na4ZrSc3Se8_gen_2734_relaxed__1_relaxed.cif,-0.00083096325,-1.472528059084608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4ZrSc3Se8_gen_2734_relaxed__1_relaxed.cif,-1.2721395,Na4ZrSc3Se8_gen_2734_relaxed__1,5.2,3.4583232931581165
CrystalLLM-with-sg,formula_Na2ScInS4_gen_1938_relaxed__1_relaxed.cif,0.99838126,-1.86234393092052,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2ScInS4_gen_1938_relaxed__1_relaxed.cif,-1.494532,Na2ScInS4_gen_1938_relaxed__1,5.25,0.82915619758885
CrystalLLM-with-sg,formula_MoPRu_gen_3544_relaxed__1_relaxed.cif,0.00013438612,-5.4338822673121854e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MoPRu_gen_3544_relaxed__1_relaxed.cif,-0.506559,MoPRu_gen_3544_relaxed__1,4.0,2.160246899469287
CrystalLLM-with-sg,formula_Mg3CdNi8_gen_4262_relaxed__1_relaxed.cif,-0.0007313676,-1.246074305836429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3CdNi8_gen_4262_relaxed__1_relaxed.cif,-0.19828385,Mg3CdNi8_gen_4262_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_LiNdHPt_gen_5612_relaxed__1_relaxed.cif,-0.0009442009,-25.3305298469837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNdHPt_gen_5612_relaxed__1_relaxed.cif,-0.26640862,LiNdHPt_gen_5612_relaxed__1,5.0,1.7320508075688772
CrystalLLM-with-sg,formula_Mg2Cd2W2O11_gen_7128_relaxed__1_relaxed.cif,0.9983218,-4.636838596152856,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Cd2W2O11_gen_7128_relaxed__1_relaxed.cif,-1.5938108,Mg2Cd2W2O11_gen_7128_relaxed__1,2.2857142857142856,1.8294640678379568
CrystalLLM-with-sg,formula_Na2Sr6As3Se_gen_3714_relaxed__1_relaxed.cif,1.00138,-0.1144794636995084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Sr6As3Se_gen_3714_relaxed__1_relaxed.cif,-1.301521,Na2Sr6As3Se_gen_3714_relaxed__1,4.0,1.699673171197595
CrystalLLM-with-sg,formula_LiPr4Ti3O12_gen_3531_relaxed__1_relaxed.cif,1.0010614,-3.826378104534753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr4Ti3O12_gen_3531_relaxed__1_relaxed.cif,-3.4574864,LiPr4Ti3O12_gen_3531_relaxed__1,2.9,1.6401219466856727
CrystalLLM-with-sg,formula_LiSm2YTe4_gen_1379_relaxed__1_relaxed.cif,0.9985057,-1.2004681201301912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSm2YTe4_gen_1379_relaxed__1_relaxed.cif,-1.3924842,LiSm2YTe4_gen_1379_relaxed__1,5.142857142857143,0.8329931278350428
CrystalLLM-with-sg,formula_LiSmPt4_gen_8761_relaxed__1_relaxed.cif,-0.0011167563,8.55330903055402e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSmPt4_gen_8761_relaxed__1_relaxed.cif,-0.8097489,LiSmPt4_gen_8761_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Na2Tl2Bi2Au5_gen_3130_relaxed__1_relaxed.cif,-0.0018000305,-0.0250326144717633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Tl2Bi2Au5_gen_3130_relaxed__1_relaxed.cif,-0.20882653,Na2Tl2Bi2Au5_gen_3130_relaxed__1,5.0,1.0
CrystalLLM-with-sg,formula_Na2TaIBr8_gen_11802_relaxed__1_relaxed.cif,0.99896514,-0.7150327380328177,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TaIBr8_gen_11802_relaxed__1_relaxed.cif,-1.443816,Na2TaIBr8_gen_11802_relaxed__1,2.4444444444444446,1.7708197167232473
CrystalLLM-with-sg,formula_MgCdPb2_gen_7985_relaxed__1_relaxed.cif,-0.0013161078,-0.423522312466547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCdPb2_gen_7985_relaxed__1_relaxed.cif,-0.0046703964,MgCdPb2_gen_7985_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_MnSnPd2C_gen_3769_relaxed__1_relaxed.cif,-0.001593858,-4.678440391626215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnSnPd2C_gen_3769_relaxed__1_relaxed.cif,0.86674714,MnSnPd2C_gen_3769_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Na2Li3AlF8_gen_4664_relaxed__1_relaxed.cif,1.0012689,-9.31948046056501,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Li3AlF8_gen_4664_relaxed__1_relaxed.cif,-3.0969777,Na2Li3AlF8_gen_4664_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_Mo_gen_8566_relaxed__1_relaxed.cif,-0.00078275055,-6.511272239707137e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo_gen_8566_relaxed__1_relaxed.cif,-0.011427775,Mo_gen_8566_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Lu3CuAg2_gen_8637_relaxed__1_relaxed.cif,-0.00045365095,-4.757136550144487e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu3CuAg2_gen_8637_relaxed__1_relaxed.cif,-0.31464064,Lu3CuAg2_gen_8637_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiTmAgAu_gen_8753_relaxed__1_relaxed.cif,-0.0006261356,-0.2452005709056569,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTmAgAu_gen_8753_relaxed__1_relaxed.cif,0.0073056966,LiTmAgAu_gen_8753_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2GaH6Pd_gen_9706_relaxed__1_relaxed.cif,-0.00029540062,-3.056651013074651,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2GaH6Pd_gen_9706_relaxed__1_relaxed.cif,-0.23387729,Na2GaH6Pd_gen_9706_relaxed__1,4.25,2.331844763272204
CrystalLLM-with-sg,formula_Na3LiMnBr2F5_gen_8085_relaxed__1_relaxed.cif,0.9972489,-0.1663611035917814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3LiMnBr2F5_gen_8085_relaxed__1_relaxed.cif,-2.6605382,Na3LiMnBr2F5_gen_8085_relaxed__1,2.466666666666667,1.0873004286866728
CrystalLLM-with-sg,formula_Na4ZrO4_gen_11761_relaxed__1_relaxed.cif,0.0038960576,-2.1850342242384282e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4ZrO4_gen_11761_relaxed__1_relaxed.cif,-2.142757,Na4ZrO4_gen_11761_relaxed__1,3.6,1.2
CrystalLLM-with-sg,formula_LiMgSi_gen_6689_relaxed__1_relaxed.cif,-0.00011438504,-4.266081676946538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgSi_gen_6689_relaxed__1_relaxed.cif,-0.1418688,LiMgSi_gen_6689_relaxed__1,10.666666666666666,1.8856180831641267
CrystalLLM-with-sg,formula_Na2Ge(RhS3)2_gen_9555_relaxed__1_relaxed.cif,0.0020031147,-4.705496971553736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Ge(RhS3)2_gen_9555_relaxed__1_relaxed.cif,-0.8416116,Na2Ge(RhS3)2_gen_9555_relaxed__1,3.0,0.816496580927726
CrystalLLM-with-sg,formula_Na11VO7_gen_10289_relaxed__1_relaxed.cif,0.9994569,-0.8142772672827345,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na11VO7_gen_10289_relaxed__1_relaxed.cif,-2.0062923,Na11VO7_gen_10289_relaxed__1,2.4375,1.4563975247163805
CrystalLLM-with-sg,formula_Mg5Cd3Au4_gen_2713_relaxed__1_relaxed.cif,-0.0011499524,-0.0090731842280055,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg5Cd3Au4_gen_2713_relaxed__1_relaxed.cif,-0.37169927,Mg5Cd3Au4_gen_2713_relaxed__1,6.857142857142857,0.6388765649999398
CrystalLLM-with-sg,formula_Na4Pr3ErSe8_gen_1248_relaxed__1_relaxed.cif,-0.0005657412,-0.0126045438160154,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Pr3ErSe8_gen_1248_relaxed__1_relaxed.cif,-1.325195,Na4Pr3ErSe8_gen_1248_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_MgI2_gen_808_relaxed__1_relaxed.cif,0.9995384,-0.3643543249958607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgI2_gen_808_relaxed__1_relaxed.cif,-0.8649286,MgI2_gen_808_relaxed__1,2.75,1.0103629710818451
CrystalLLM-with-sg,formula_Mn4C3_gen_7982_relaxed__1_relaxed.cif,-0.00064009055,-1.154209165307691e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn4C3_gen_7982_relaxed__1_relaxed.cif,0.035276666,Mn4C3_gen_7982_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na2TlCuCl5_gen_3421_relaxed__1_relaxed.cif,0.99215853,-3.8254642852764817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TlCuCl5_gen_3421_relaxed__1_relaxed.cif,-1.1542027,Na2TlCuCl5_gen_3421_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Na2BiPd_gen_2320_relaxed__1_relaxed.cif,0.0011808537,-2.61835232532625,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2BiPd_gen_2320_relaxed__1_relaxed.cif,0.55111396,Na2BiPd_gen_2320_relaxed__1,5.142857142857143,0.3499271061118826
CrystalLLM-with-sg,formula_MgBe2Pt3_gen_8575_relaxed__1_relaxed.cif,-0.0019369051,-7.656132414608987,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBe2Pt3_gen_8575_relaxed__1_relaxed.cif,-0.36483175,MgBe2Pt3_gen_8575_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_MnTlPd2_gen_7374_relaxed__1_relaxed.cif,7.155165e-05,-1.1878440119175702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTlPd2_gen_7374_relaxed__1_relaxed.cif,-0.24400277,MnTlPd2_gen_7374_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na(Cd4Hg)2_gen_6072_relaxed__1_relaxed.cif,-0.0022614375,-0.1090682765526303,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(Cd4Hg)2_gen_6072_relaxed__1_relaxed.cif,-0.121547595,Na(Cd4Hg)2_gen_6072_relaxed__1,5.428571428571429,1.3997084244475304
CrystalLLM-with-sg,formula_LiYSe2_gen_11831_relaxed__1_relaxed.cif,0.9988595,-4.7915282523843456e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYSe2_gen_11831_relaxed__1_relaxed.cif,-1.7975168,LiYSe2_gen_11831_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiMg3In5_gen_2527_relaxed__1_relaxed.cif,-0.0011939891,-1.0467892718333789e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMg3In5_gen_2527_relaxed__1_relaxed.cif,-0.111852586,LiMg3In5_gen_2527_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na2SnBi_gen_340_relaxed__1_relaxed.cif,-0.00061379,-1.4728206938452568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SnBi_gen_340_relaxed__1_relaxed.cif,-0.23115322,Na2SnBi_gen_340_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_MgSi4Ir2Pt_gen_11457_relaxed__1_relaxed.cif,-0.00019285083,-0.0286495172434506,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSi4Ir2Pt_gen_11457_relaxed__1_relaxed.cif,-0.69153357,MgSi4Ir2Pt_gen_11457_relaxed__1,3.6,1.2
CrystalLLM-with-sg,formula_LiV3(FeO3)4_gen_3013_relaxed__1_relaxed.cif,0.9985844,-0.1451946221927252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiV3(FeO3)4_gen_3013_relaxed__1_relaxed.cif,-1.6895247,LiV3(FeO3)4_gen_3013_relaxed__1,2.4,1.1135528725660044
CrystalLLM-with-sg,formula_LiMgAg_gen_9739_relaxed__1_relaxed.cif,-0.00060176104,-0.7690919728289434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgAg_gen_9739_relaxed__1_relaxed.cif,-0.20129883,LiMgAg_gen_9739_relaxed__1,6.5,1.8708286933869707
CrystalLLM-with-sg,formula_Mg2AlCu(CO3)4_gen_4032_relaxed__1_relaxed.cif,0.99948657,-0.1933450439336277,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2AlCu(CO3)4_gen_4032_relaxed__1_relaxed.cif,-1.7196405,Mg2AlCu(CO3)4_gen_4032_relaxed__1,1.95,1.116915395184434
CrystalLLM-with-sg,formula_Mo3Pt2Rh3_gen_7445_relaxed__1_relaxed.cif,-0.00039700046,-4.545507173253672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo3Pt2Rh3_gen_7445_relaxed__1_relaxed.cif,1.3967408,Mo3Pt2Rh3_gen_7445_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_LiZrSe2_gen_172_relaxed__1_relaxed.cif,-0.00028027222,-8.556655976665999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZrSe2_gen_172_relaxed__1_relaxed.cif,-1.561416,LiZrSe2_gen_172_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgZrCr4_gen_9667_relaxed__1_relaxed.cif,0.0013450459,-2.5084397770763296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZrCr4_gen_9667_relaxed__1_relaxed.cif,0.71484196,MgZrCr4_gen_9667_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_MgAg2AuCl6_gen_6389_relaxed__1_relaxed.cif,1.0018675,-0.5604299435142324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAg2AuCl6_gen_6389_relaxed__1_relaxed.cif,-1.1974766,MgAg2AuCl6_gen_6389_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_Mg3GaPd2_gen_7837_relaxed__1_relaxed.cif,-0.0003388375,-0.3932788056625879,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3GaPd2_gen_7837_relaxed__1_relaxed.cif,-0.52685225,Mg3GaPd2_gen_7837_relaxed__1,9.0,0.816496580927726
CrystalLLM-with-sg,formula_Mn2TlBr12_gen_10352_relaxed__1_relaxed.cif,0.99694216,-0.4312187580124844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2TlBr12_gen_10352_relaxed__1_relaxed.cif,-0.98990214,Mn2TlBr12_gen_10352_relaxed__1,2.0833333333333335,1.25554326444328
CrystalLLM-with-sg,formula_MnIn2HF6_gen_6306_relaxed__1_relaxed.cif,1.0022417,-6.482430649237409,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnIn2HF6_gen_6306_relaxed__1_relaxed.cif,-2.5249288,MnIn2HF6_gen_6306_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_LiVPPbO6_gen_546_relaxed__1_relaxed.cif,0.9979657,-0.3061432181056168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiVPPbO6_gen_546_relaxed__1_relaxed.cif,-2.052892,LiVPPbO6_gen_546_relaxed__1,2.4,1.8
CrystalLLM-with-sg,formula_Na2LiHg2_gen_11612_relaxed__1_relaxed.cif,-0.0024309568,-7.583968939185329e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2LiHg2_gen_11612_relaxed__1_relaxed.cif,-0.2583764,Na2LiHg2_gen_11612_relaxed__1,5.2,0.7483314773547882
CrystalLLM-with-sg,formula_Na2La3Tb3S8_gen_10822_relaxed__1_relaxed.cif,0.045500495,-3.337675083115897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2La3Tb3S8_gen_10822_relaxed__1_relaxed.cif,-2.2081814,Na2La3Tb3S8_gen_10822_relaxed__1,4.25,1.7853571071357126
CrystalLLM-with-sg,formula_MgIn_gen_846_relaxed__1_relaxed.cif,-0.00118839,-0.2379503189549583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgIn_gen_846_relaxed__1_relaxed.cif,-0.029635996,MgIn_gen_846_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_LiTmAu_gen_5171_relaxed__1_relaxed.cif,-0.00060269237,-3.648650486926003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTmAu_gen_5171_relaxed__1_relaxed.cif,-0.5993803,LiTmAu_gen_5171_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_MgZnPt_gen_9007_relaxed__1_relaxed.cif,-0.0003513284,-0.0321769132487167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZnPt_gen_9007_relaxed__1_relaxed.cif,-0.6244673,MgZnPt_gen_9007_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiMnF4_gen_2167_relaxed__1_relaxed.cif,1.0001589,-1.9079766506514802e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnF4_gen_2167_relaxed__1_relaxed.cif,-2.9126906,LiMnF4_gen_2167_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-with-sg,formula_Na2SnI6_gen_2119_relaxed__1_relaxed.cif,0.9991884,-0.166943080571753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SnI6_gen_2119_relaxed__1_relaxed.cif,-1.1004089,Na2SnI6_gen_2119_relaxed__1,3.6,1.2
CrystalLLM-with-sg,formula_LiZnPt2_gen_7578_relaxed__1_relaxed.cif,-0.0028001554,-2.612228093578931,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnPt2_gen_7578_relaxed__1_relaxed.cif,-0.46105522,LiZnPt2_gen_7578_relaxed__1,6.0,3.6742346141747673
CrystalLLM-with-sg,formula_LiY(NiBi)2_gen_3757_relaxed__1_relaxed.cif,-0.00085675344,-8.858860869265123e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY(NiBi)2_gen_3757_relaxed__1_relaxed.cif,-0.47265476,LiY(NiBi)2_gen_3757_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_LiYGa2_gen_274_relaxed__1_relaxed.cif,-0.0022287667,-0.4401350378150989,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYGa2_gen_274_relaxed__1_relaxed.cif,-0.40043998,LiYGa2_gen_274_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MnHOsRh2_gen_8964_relaxed__1_relaxed.cif,-0.0025912821,-6.416526979543158e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnHOsRh2_gen_8964_relaxed__1_relaxed.cif,-0.09715328,MnHOsRh2_gen_8964_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Na2Sc3_gen_3895_relaxed__1_relaxed.cif,-0.0014876984,-1.5062049936687778,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Sc3_gen_3895_relaxed__1_relaxed.cif,0.53418446,Na2Sc3_gen_3895_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_LiTe3Pb2_gen_6875_relaxed__1_relaxed.cif,0.0011927783,-5.752645986594167,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTe3Pb2_gen_6875_relaxed__1_relaxed.cif,-0.47338465,LiTe3Pb2_gen_6875_relaxed__1,2.4,0.8
CrystalLLM-with-sg,formula_Mg3Cd3Ni2Pd_gen_8070_relaxed__1_relaxed.cif,-0.0013473742,-2.1503384569041035,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3Cd3Ni2Pd_gen_8070_relaxed__1_relaxed.cif,-0.26502803,Mg3Cd3Ni2Pd_gen_8070_relaxed__1,9.555555555555555,2.910177967490843
CrystalLLM-with-sg,formula_MgSiAs2_gen_8644_relaxed__1_relaxed.cif,-0.0025708675,-2.1009470899957656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSiAs2_gen_8644_relaxed__1_relaxed.cif,-0.14284986,MgSiAs2_gen_8644_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_N7O_gen_561_relaxed__1_relaxed.cif,0.9984777,-2.2635687555588886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_N7O_gen_561_relaxed__1_relaxed.cif,-0.32090232,N7O_gen_561_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_MnCrAg2SbS6_gen_2595_relaxed__1_relaxed.cif,0.0018291622,-4.6187348472641006,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCrAg2SbS6_gen_2595_relaxed__1_relaxed.cif,-0.5308516,MnCrAg2SbS6_gen_2595_relaxed__1,3.4285714285714284,1.498298354528788
CrystalLLM-with-sg,formula_LiZnPd_gen_2838_relaxed__1_relaxed.cif,-0.00076171383,-1.0108010618336147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnPd_gen_2838_relaxed__1_relaxed.cif,-0.4920186,LiZnPd_gen_2838_relaxed__1,9.0,0.5773502691896257
CrystalLLM-with-sg,formula_Na2NdCuF8_gen_5679_relaxed__1_relaxed.cif,0.9994441,-2.055477637370826e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2NdCuF8_gen_5679_relaxed__1_relaxed.cif,-3.0746307,Na2NdCuF8_gen_5679_relaxed__1,2.6666666666666665,1.885618083164127
CrystalLLM-with-sg,formula_Na2Sn3TeSe6_gen_1532_relaxed__1_relaxed.cif,0.9306406,-2.090240839726623,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Sn3TeSe6_gen_1532_relaxed__1_relaxed.cif,-0.6087731,Na2Sn3TeSe6_gen_1532_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_MgCu5Au12_gen_3687_relaxed__1_relaxed.cif,-0.00014224276,-4.766526939263772e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCu5Au12_gen_3687_relaxed__1_relaxed.cif,-0.054983333,MgCu5Au12_gen_3687_relaxed__1,11.277777777777779,0.9891385452647142
CrystalLLM-with-sg,formula_Na3In2PdO6_gen_11407_relaxed__1_relaxed.cif,1.0003057,-1.883814336133087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3In2PdO6_gen_11407_relaxed__1_relaxed.cif,-1.7359487,Na3In2PdO6_gen_11407_relaxed__1,3.3333333333333335,1.178511301977579
CrystalLLM-with-sg,formula_LuNiRh2_gen_8016_relaxed__1_relaxed.cif,-0.0013951808,-3.161768115431674,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuNiRh2_gen_8016_relaxed__1_relaxed.cif,-0.010126233,LuNiRh2_gen_8016_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_Na2Cu5PdI12_gen_46_relaxed__1_relaxed.cif,0.99992514,-0.0378657031524914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Cu5PdI12_gen_46_relaxed__1_relaxed.cif,-0.4431276,Na2Cu5PdI12_gen_46_relaxed__1,3.6315789473684212,1.5290356890877843
CrystalLLM-with-sg,formula_Na7NiO4_gen_1220_relaxed__1_relaxed.cif,0.9982314,-5.422931245971512,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na7NiO4_gen_1220_relaxed__1_relaxed.cif,-0.9942398,Na7NiO4_gen_1220_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Na4Li2Tb3O3_gen_1971_relaxed__1_relaxed.cif,-0.00035932288,-0.2668897223013416,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Li2Tb3O3_gen_1971_relaxed__1_relaxed.cif,-2.8333998,Na4Li2Tb3O3_gen_1971_relaxed__1,2.7777777777777777,1.227262335243029
CrystalLLM-with-sg,formula_Na5Cd2Pb3_gen_766_relaxed__1_relaxed.cif,-0.00048763677,-7.693004163497088e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Cd2Pb3_gen_766_relaxed__1_relaxed.cif,-0.16370416,Na5Cd2Pb3_gen_766_relaxed__1,5.428571428571429,2.9692299558323607
CrystalLLM-with-sg,formula_Mg2Sc3_gen_3928_relaxed__1_relaxed.cif,-0.00088120997,-1.6579136965093333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2Sc3_gen_3928_relaxed__1_relaxed.cif,0.105966926,Mg2Sc3_gen_3928_relaxed__1,11.0,0.0
CrystalLLM-with-sg,formula_Na(MgSb)2_gen_2181_relaxed__1_relaxed.cif,0.9989886,-2.008529128431538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(MgSb)2_gen_2181_relaxed__1_relaxed.cif,-0.32335144,Na(MgSb)2_gen_2181_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_MgBC_gen_7162_relaxed__1_relaxed.cif,0.0007960163,-5.246241110780557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgBC_gen_7162_relaxed__1_relaxed.cif,0.9731934,MgBC_gen_7162_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na3Pr2ScSe6_gen_1267_relaxed__1_relaxed.cif,0.9997773,-2.4777122616899145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Pr2ScSe6_gen_1267_relaxed__1_relaxed.cif,-1.3790365,Na3Pr2ScSe6_gen_1267_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Na5Tl2Br9_gen_500_relaxed__1_relaxed.cif,0.99903715,-1.0878621351107605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Tl2Br9_gen_500_relaxed__1_relaxed.cif,-1.6903895,Na5Tl2Br9_gen_500_relaxed__1,3.25,0.7216878364870323
CrystalLLM-with-sg,formula_LuAg2_gen_2882_relaxed__1_relaxed.cif,-0.00041697174,-0.9904813672474044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuAg2_gen_2882_relaxed__1_relaxed.cif,0.0038538128,LuAg2_gen_2882_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MnSnRh2_gen_10609_relaxed__1_relaxed.cif,-1.6599894e-05,-1.2944499747016476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnSnRh2_gen_10609_relaxed__1_relaxed.cif,0.405683,MnSnRh2_gen_10609_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiTbTlNi_gen_2106_relaxed__1_relaxed.cif,0.0007713102,-0.5804677326276529,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTbTlNi_gen_2106_relaxed__1_relaxed.cif,0.39269635,LiTbTlNi_gen_2106_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_N2O5_gen_3488_relaxed__1_relaxed.cif,1.0005172,-1.6495914749744436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_N2O5_gen_3488_relaxed__1_relaxed.cif,-0.5795197,N2O5_gen_3488_relaxed__1,1.1428571428571428,0.3499271061118826
CrystalLLM-with-sg,formula_MnPdSe7_gen_5402_relaxed__1_relaxed.cif,0.0015787818,-0.0942899313642882,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnPdSe7_gen_5402_relaxed__1_relaxed.cif,-0.6035209,MnPdSe7_gen_5402_relaxed__1,3.8333333333333335,1.2133516482134197
CrystalLLM-with-sg,formula_LiYHoMg_gen_11026_relaxed__1_relaxed.cif,-0.0018771105,-4.42374754089968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYHoMg_gen_11026_relaxed__1_relaxed.cif,0.41370806,LiYHoMg_gen_11026_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiPrAg2Pd_gen_2813_relaxed__1_relaxed.cif,-0.00078339875,-1.9516570730937843,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrAg2Pd_gen_2813_relaxed__1_relaxed.cif,-0.42398503,LiPrAg2Pd_gen_2813_relaxed__1,5.375,1.7275343701356567
CrystalLLM-with-sg,formula_Lu2PdRh_gen_6658_relaxed__1_relaxed.cif,-0.0006640479,-6.410331205231758e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2PdRh_gen_6658_relaxed__1_relaxed.cif,-0.99754024,Lu2PdRh_gen_6658_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiSmZnIr_gen_1908_relaxed__1_relaxed.cif,-9.1418624e-05,-8.014988640262473e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSmZnIr_gen_1908_relaxed__1_relaxed.cif,-0.6854789,LiSmZnIr_gen_1908_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiMoRh2_gen_55_relaxed__1_relaxed.cif,-0.0020511672,-3.9401386241367953,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMoRh2_gen_55_relaxed__1_relaxed.cif,-0.034823045,LiMoRh2_gen_55_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Na4ZnAu3_gen_7896_relaxed__1_relaxed.cif,-0.0025873482,-0.9567972695958424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4ZnAu3_gen_7896_relaxed__1_relaxed.cif,-0.3096942,Na4ZnAu3_gen_7896_relaxed__1,3.25,0.82915619758885
CrystalLLM-with-sg,formula_Na3Tl3PdO8_gen_11251_relaxed__1_relaxed.cif,-0.0035469718,-2.678507688433895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Tl3PdO8_gen_11251_relaxed__1_relaxed.cif,-0.5827695,Na3Tl3PdO8_gen_11251_relaxed__1,1.75,0.4330127018922193
CrystalLLM-with-sg,formula_Na4TbHoO6_gen_6274_relaxed__1_relaxed.cif,0.002349496,-5.172755148221129,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4TbHoO6_gen_6274_relaxed__1_relaxed.cif,-2.818294,Na4TbHoO6_gen_6274_relaxed__1,3.4285714285714284,1.3997084244475306
CrystalLLM-with-sg,formula_LiPr(AgCl3)2_gen_3903_relaxed__1_relaxed.cif,1.0012702,-0.1941673302562452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPr(AgCl3)2_gen_3903_relaxed__1_relaxed.cif,-1.7745062,LiPr(AgCl3)2_gen_3903_relaxed__1,2.8,1.469693845669907
CrystalLLM-with-sg,formula_Mg(MnCl4)3_gen_11529_relaxed__1_relaxed.cif,0.9998921,-0.3177212246615572,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg(MnCl4)3_gen_11529_relaxed__1_relaxed.cif,-1.1975645,Mg(MnCl4)3_gen_11529_relaxed__1,1.7692307692307692,1.049090899768143
CrystalLLM-with-sg,formula_Mg4Sn3Pd2_gen_9540_relaxed__1_relaxed.cif,-0.0006294474,-1.136303860185765,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg4Sn3Pd2_gen_9540_relaxed__1_relaxed.cif,-0.46857843,Mg4Sn3Pd2_gen_9540_relaxed__1,4.0,2.345207879911715
CrystalLLM-with-sg,formula_Lu2MgSi2_gen_5717_relaxed__1_relaxed.cif,-0.0010533966,-1.3671083550290492e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2MgSi2_gen_5717_relaxed__1_relaxed.cif,-0.6366529,Lu2MgSi2_gen_5717_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_MnZnAu2_gen_3646_relaxed__1_relaxed.cif,-0.0010186322,-1.9536461629705384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnZnAu2_gen_3646_relaxed__1_relaxed.cif,0.3659434,MnZnAu2_gen_3646_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiNdHgPd_gen_5938_relaxed__1_relaxed.cif,-0.0011389703,-1.303126017484556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNdHgPd_gen_5938_relaxed__1_relaxed.cif,-0.5350063,LiNdHgPd_gen_5938_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MgIn3_gen_3095_relaxed__1_relaxed.cif,-0.001705151,-3.2217784297498886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgIn3_gen_3095_relaxed__1_relaxed.cif,0.030495524,MgIn3_gen_3095_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Na2Tm(NiTe3)2_gen_2257_relaxed__1_relaxed.cif,0.00027161092,-3.556002581440445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Tm(NiTe3)2_gen_2257_relaxed__1_relaxed.cif,-0.9782827,Na2Tm(NiTe3)2_gen_2257_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_Na2CdHg_gen_10985_relaxed__1_relaxed.cif,-0.0026492625,-2.4491497051758786e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CdHg_gen_10985_relaxed__1_relaxed.cif,-0.1803387,Na2CdHg_gen_10985_relaxed__1,8.75,1.920286436967152
CrystalLLM-with-sg,formula_Mn2VGa_gen_8431_relaxed__1_relaxed.cif,-0.0015146025,-1.1052037315454926e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2VGa_gen_8431_relaxed__1_relaxed.cif,-0.24421309,Mn2VGa_gen_8431_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na5Hf3PdSe7_gen_5746_relaxed__1_relaxed.cif,0.034418717,-0.4930760845109336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Hf3PdSe7_gen_5746_relaxed__1_relaxed.cif,-1.3132812,Na5Hf3PdSe7_gen_5746_relaxed__1,3.0,1.1832159566199232
CrystalLLM-with-sg,formula_LiScGePt_gen_7661_relaxed__1_relaxed.cif,-0.002688937,-2.419617404465549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiScGePt_gen_7661_relaxed__1_relaxed.cif,0.33778623,LiScGePt_gen_7661_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Mg8BiPb7_gen_8576_relaxed__1_relaxed.cif,-0.0019064397,-0.3213180968575079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg8BiPb7_gen_8576_relaxed__1_relaxed.cif,-0.18555158,Mg8BiPb7_gen_8576_relaxed__1,4.714285714285714,1.3324827218698305
CrystalLLM-with-sg,formula_Na2AlCrH8_gen_8119_relaxed__1_relaxed.cif,0.99767756,-0.0793855721366513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2AlCrH8_gen_8119_relaxed__1_relaxed.cif,-0.21339121,Na2AlCrH8_gen_8119_relaxed__1,3.5,2.692582403567252
CrystalLLM-with-sg,formula_Na5(OF2)2_gen_11527_relaxed__1_relaxed.cif,0.015396826,-1.3339140323378669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5(OF2)2_gen_11527_relaxed__1_relaxed.cif,-2.1470807,Na5(OF2)2_gen_11527_relaxed__1,4.545454545454546,0.7820295697311479
CrystalLLM-with-sg,formula_Na5LaZn2O6_gen_1679_relaxed__1_relaxed.cif,0.99278605,-0.0469735746764759,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5LaZn2O6_gen_1679_relaxed__1_relaxed.cif,-1.8707768,Na5LaZn2O6_gen_1679_relaxed__1,2.9375,1.5194057226429023
CrystalLLM-with-sg,formula_Mg2InPb_gen_3141_relaxed__1_relaxed.cif,-0.00058218837,-0.3435200431817952,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2InPb_gen_3141_relaxed__1_relaxed.cif,-0.014899731,Mg2InPb_gen_3141_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MgVNi2_gen_10819_relaxed__1_relaxed.cif,-0.0009987429,-4.037059899555186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgVNi2_gen_10819_relaxed__1_relaxed.cif,-0.18985896,MgVNi2_gen_10819_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_Na3Sm(YS2)4_gen_216_relaxed__1_relaxed.cif,-0.0011464134,-0.4149755734521604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Sm(YS2)4_gen_216_relaxed__1_relaxed.cif,-2.0650792,Na3Sm(YS2)4_gen_216_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_MgH3N_gen_11608_relaxed__1_relaxed.cif,0.99898565,-1.0995893516350472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgH3N_gen_11608_relaxed__1_relaxed.cif,-0.6395285,MgH3N_gen_11608_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Na2NiGe2Pd_gen_3855_relaxed__1_relaxed.cif,-9.827316e-06,-6.182770717119348e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2NiGe2Pd_gen_3855_relaxed__1_relaxed.cif,-0.24956693,Na2NiGe2Pd_gen_3855_relaxed__1,5.333333333333333,3.3499585403736303
CrystalLLM-with-sg,formula_Na2CdHgBi2_gen_3023_relaxed__1_relaxed.cif,-0.0027061664,-0.5407173378136164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2CdHgBi2_gen_3023_relaxed__1_relaxed.cif,-0.23043537,Na2CdHgBi2_gen_3023_relaxed__1,5.666666666666667,1.4907119849998598
CrystalLLM-with-sg,formula_MgHg3Pb_gen_4191_relaxed__1_relaxed.cif,-0.00040223822,-2.4267965201343418,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgHg3Pb_gen_4191_relaxed__1_relaxed.cif,-0.051428646,MgHg3Pb_gen_4191_relaxed__1,3.5,1.8027756377319946
CrystalLLM-with-sg,formula_Na2Mg2Tl2In5_gen_10907_relaxed__1_relaxed.cif,-0.0010212883,-0.8630141199070193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Mg2Tl2In5_gen_10907_relaxed__1_relaxed.cif,-0.071274325,Na2Mg2Tl2In5_gen_10907_relaxed__1,9.833333333333334,0.6871842709362769
CrystalLLM-with-sg,formula_Na4SrAs2_gen_975_relaxed__1_relaxed.cif,1.000423,-0.1958266490472404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4SrAs2_gen_975_relaxed__1_relaxed.cif,-0.6143074,Na4SrAs2_gen_975_relaxed__1,4.857142857142857,1.958758457257441
CrystalLLM-with-sg,formula_Na4Tl2In2Pb_gen_5028_relaxed__1_relaxed.cif,0.0010721311,-1.1613927095480814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Tl2In2Pb_gen_5028_relaxed__1_relaxed.cif,-0.13532932,Na4Tl2In2Pb_gen_5028_relaxed__1,9.833333333333334,2.1147629234082532
CrystalLLM-with-sg,formula_Mg2CdHg5_gen_8376_relaxed__1_relaxed.cif,-0.0012860149,-0.1989358673271186,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2CdHg5_gen_8376_relaxed__1_relaxed.cif,-0.12362318,Mg2CdHg5_gen_8376_relaxed__1,6.444444444444445,1.640535895581489
CrystalLLM-with-sg,formula_LuReN3_gen_11273_relaxed__1_relaxed.cif,0.004256554,-2.8430880053027923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuReN3_gen_11273_relaxed__1_relaxed.cif,-0.40094835,LuReN3_gen_11273_relaxed__1,1.25,0.4330127018922193
CrystalLLM-with-sg,formula_LiMgSc2_gen_10061_relaxed__1_relaxed.cif,-0.001069881,-4.909015643938369,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgSc2_gen_10061_relaxed__1_relaxed.cif,0.08410974,LiMgSc2_gen_10061_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MgCu_gen_6352_relaxed__1_relaxed.cif,0.0004459098,-1.0542429630139946e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCu_gen_6352_relaxed__1_relaxed.cif,-0.11160347,MgCu_gen_6352_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_MgSn3Au_gen_1674_relaxed__1_relaxed.cif,0.00013650209,-3.6379084665132296e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSn3Au_gen_1674_relaxed__1_relaxed.cif,-0.24412557,MgSn3Au_gen_1674_relaxed__1,4.888888888888889,1.5234788000891208
CrystalLLM-with-sg,formula_Na2LaErSe4_gen_4084_relaxed__1_relaxed.cif,0.99804366,-1.1429484453837145e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2LaErSe4_gen_4084_relaxed__1_relaxed.cif,-1.9185796,Na2LaErSe4_gen_4084_relaxed__1,5.142857142857143,0.8329931278350428
CrystalLLM-with-sg,formula_MnAl2H_gen_7956_relaxed__1_relaxed.cif,-0.0011492036,-0.0326239652452802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAl2H_gen_7956_relaxed__1_relaxed.cif,-0.1595123,MnAl2H_gen_7956_relaxed__1,2.6,1.854723699099141
CrystalLLM-with-sg,formula_LiZnCd2_gen_1097_relaxed__1_relaxed.cif,-0.0030300803,-4.667672443675288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnCd2_gen_1097_relaxed__1_relaxed.cif,0.046985567,LiZnCd2_gen_1097_relaxed__1,4.0,1.224744871391589
CrystalLLM-with-sg,formula_Mg2SnHRh_gen_11927_relaxed__1_relaxed.cif,0.0029673204,-18.65282941794313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2SnHRh_gen_11927_relaxed__1_relaxed.cif,-0.1738828,Mg2SnHRh_gen_11927_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_LiPrNiGe2_gen_3176_relaxed__1_relaxed.cif,-0.0010824241,-4.218331343338922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrNiGe2_gen_3176_relaxed__1_relaxed.cif,-0.40797126,LiPrNiGe2_gen_3176_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_MgSnRh6_gen_9602_relaxed__1_relaxed.cif,-0.0031311214,-1.0913794028617865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgSnRh6_gen_9602_relaxed__1_relaxed.cif,0.2533032,MgSnRh6_gen_9602_relaxed__1,7.090909090909091,2.644189013136179
CrystalLLM-with-sg,formula_MgAg2SnPb_gen_422_relaxed__1_relaxed.cif,-0.0008232221,-0.0940712380812223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAg2SnPb_gen_422_relaxed__1_relaxed.cif,-0.09898451,MgAg2SnPb_gen_422_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_Mg(FeO2)4_gen_5439_relaxed__1_relaxed.cif,0.9961834,-4.015890863379217,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg(FeO2)4_gen_5439_relaxed__1_relaxed.cif,-1.7895635,Mg(FeO2)4_gen_5439_relaxed__1,3.076923076923077,1.5423028965971861
CrystalLLM-with-sg,formula_Na2SnPb_gen_8960_relaxed__1_relaxed.cif,-0.0014377534,-0.4894375843664579,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SnPb_gen_8960_relaxed__1_relaxed.cif,-0.11771758,Na2SnPb_gen_8960_relaxed__1,7.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_LiPrLuAl_gen_11357_relaxed__1_relaxed.cif,-0.0012140945,-2.048259090812045,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrLuAl_gen_11357_relaxed__1_relaxed.cif,0.36447445,LiPrLuAl_gen_11357_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_LiScN_gen_7911_relaxed__1_relaxed.cif,1.0009865,-11.449107654690804,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiScN_gen_7911_relaxed__1_relaxed.cif,-0.76795816,LiScN_gen_7911_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_Mg14GaBi_gen_4563_relaxed__1_relaxed.cif,0.00081976876,-2.152009804482305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg14GaBi_gen_4563_relaxed__1_relaxed.cif,-0.14807132,Mg14GaBi_gen_4563_relaxed__1,4.266666666666667,2.0805982045769644
CrystalLLM-with-sg,formula_MgTiCo_gen_10334_relaxed__1_relaxed.cif,0.0015215501,-1.58621590741697e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTiCo_gen_10334_relaxed__1_relaxed.cif,-0.14866611,MgTiCo_gen_10334_relaxed__1,4.333333333333333,0.4714045207910317
CrystalLLM-with-sg,formula_MgAlPd_gen_10786_relaxed__1_relaxed.cif,-6.6526234e-05,-1.5188585794092693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgAlPd_gen_10786_relaxed__1_relaxed.cif,-0.57344294,MgAlPd_gen_10786_relaxed__1,5.2,1.4696938456699067
CrystalLLM-with-sg,formula_MnFe2Ni_gen_7803_relaxed__1_relaxed.cif,-0.0008099489,-0.0856718723282602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnFe2Ni_gen_7803_relaxed__1_relaxed.cif,0.70706344,MnFe2Ni_gen_7803_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_MnAlInF6_gen_11284_relaxed__1_relaxed.cif,1.0024544,-1.454015126284571,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAlInF6_gen_11284_relaxed__1_relaxed.cif,-3.0791023,MnAlInF6_gen_11284_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Na5Tl(ZnCl6)2_gen_446_relaxed__1_relaxed.cif,1.0008907,-1.0684351768271845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na5Tl(ZnCl6)2_gen_446_relaxed__1_relaxed.cif,-1.6580973,Na5Tl(ZnCl6)2_gen_446_relaxed__1,2.9444444444444446,1.5446043082730936
CrystalLLM-with-sg,formula_LuRu_gen_5789_relaxed__1_relaxed.cif,-0.0009946041,-3.6666160071107394e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuRu_gen_5789_relaxed__1_relaxed.cif,-0.47644868,LuRu_gen_5789_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mg4BeB4O11_gen_6529_relaxed__1_relaxed.cif,1.0001487,-0.4384514710872012,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg4BeB4O11_gen_6529_relaxed__1_relaxed.cif,-2.9851298,Mg4BeB4O11_gen_6529_relaxed__1,2.2,1.3266499161421597
CrystalLLM-with-sg,formula_Na3Tb2GaS6_gen_3111_relaxed__1_relaxed.cif,0.99979186,-3.135470417803042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Tb2GaS6_gen_3111_relaxed__1_relaxed.cif,-1.4222109,Na3Tb2GaS6_gen_3111_relaxed__1,2.0,1.3093073414159542
CrystalLLM-with-sg,formula_LiPbI3_gen_3484_relaxed__1_relaxed.cif,0.99548495,-1.327695060636387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPbI3_gen_3484_relaxed__1_relaxed.cif,-1.0263588,LiPbI3_gen_3484_relaxed__1,3.0,1.224744871391589
CrystalLLM-with-sg,formula_Mn2AlS4_gen_3725_relaxed__1_relaxed.cif,0.0043300353,-0.2796369724642436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2AlS4_gen_3725_relaxed__1_relaxed.cif,-0.8567102,Mn2AlS4_gen_3725_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_MnAgO2_gen_9441_relaxed__1_relaxed.cif,-0.0006581396,-3.8206407265555193,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAgO2_gen_9441_relaxed__1_relaxed.cif,-1.0343485,MnAgO2_gen_9441_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_MoO3_gen_9826_relaxed__1_relaxed.cif,0.9978956,-0.2773936571769981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MoO3_gen_9826_relaxed__1_relaxed.cif,-1.2402482,MoO3_gen_9826_relaxed__1,2.3636363636363638,1.8719327529067271
CrystalLLM-with-sg,formula_LiTmZnIr_gen_7440_relaxed__1_relaxed.cif,0.46510065,-1.9502118618047588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTmZnIr_gen_7440_relaxed__1_relaxed.cif,0.04149823,LiTmZnIr_gen_7440_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Mg(Zn2Au)2_gen_7791_relaxed__1_relaxed.cif,4.028529e-05,-0.3036241639224346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg(Zn2Au)2_gen_7791_relaxed__1_relaxed.cif,-0.37779528,Mg(Zn2Au)2_gen_7791_relaxed__1,9.6,0.4898979485566356
CrystalLLM-with-sg,formula_Lu4Al4Cu_gen_7220_relaxed__1_relaxed.cif,0.00076461583,-0.0339911675818628,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu4Al4Cu_gen_7220_relaxed__1_relaxed.cif,-0.392375,Lu4Al4Cu_gen_7220_relaxed__1,4.666666666666667,2.4037008503093262
CrystalLLM-with-sg,formula_MnTlPO4_gen_2185_relaxed__1_relaxed.cif,0.016686348,-2.4800024652011654,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTlPO4_gen_2185_relaxed__1_relaxed.cif,-1.5310715,MnTlPO4_gen_2185_relaxed__1,1.7142857142857142,1.0301575072754254
CrystalLLM-with-sg,formula_Na3Ca2BiO6_gen_10045_relaxed__1_relaxed.cif,0.0004161857,-8.056672566748226,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Ca2BiO6_gen_10045_relaxed__1_relaxed.cif,-1.2501957,Na3Ca2BiO6_gen_10045_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Mg7Hg11Pb2_gen_666_relaxed__1_relaxed.cif,-0.0013370067,-0.0114924864811767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg7Hg11Pb2_gen_666_relaxed__1_relaxed.cif,-0.179071,Mg7Hg11Pb2_gen_666_relaxed__1,6.8,2.006655592438988
CrystalLLM-with-sg,formula_Mn4OsW_gen_5111_relaxed__1_relaxed.cif,-0.0019193962,-0.7873393013549026,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn4OsW_gen_5111_relaxed__1_relaxed.cif,0.837288,Mn4OsW_gen_5111_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_MnAu2_gen_8628_relaxed__1_relaxed.cif,5.9526414e-05,-27.66410895172753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAu2_gen_8628_relaxed__1_relaxed.cif,0.036479518,MnAu2_gen_8628_relaxed__1,1.3333333333333333,0.47140452079103173
CrystalLLM-with-sg,formula_MnFe3_gen_2165_relaxed__1_relaxed.cif,-0.0022422336,-1.2984934522997185e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnFe3_gen_2165_relaxed__1_relaxed.cif,-0.043812305,MnFe3_gen_2165_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MnMo3(PbO3)4_gen_9493_relaxed__1_relaxed.cif,0.9990133,-0.0328405381672824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnMo3(PbO3)4_gen_9493_relaxed__1_relaxed.cif,-1.5763587,MnMo3(PbO3)4_gen_9493_relaxed__1,1.8095238095238095,1.1799534946060826
CrystalLLM-with-sg,formula_LiY2Hg_gen_5292_relaxed__1_relaxed.cif,-0.0022565462,-1.259431211136352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY2Hg_gen_5292_relaxed__1_relaxed.cif,-0.2824177,LiY2Hg_gen_5292_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MnZn3H_gen_7418_relaxed__1_relaxed.cif,-0.001339674,-0.0815876253559227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnZn3H_gen_7418_relaxed__1_relaxed.cif,-0.049904317,MnZn3H_gen_7418_relaxed__1,2.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_MgPdPt2_gen_3053_relaxed__1_relaxed.cif,-0.0013175532,-1.312712256943448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgPdPt2_gen_3053_relaxed__1_relaxed.cif,-0.5121131,MgPdPt2_gen_3053_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_MgZnNi2_gen_135_relaxed__1_relaxed.cif,0.00041440874,-0.1365341331243081,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZnNi2_gen_135_relaxed__1_relaxed.cif,-0.22148314,MgZnNi2_gen_135_relaxed__1,8.5,0.8660254037844386
CrystalLLM-with-sg,formula_Lu3Al3Ge2Pt_gen_11272_relaxed__1_relaxed.cif,-8.735806e-06,-7.317464254935894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu3Al3Ge2Pt_gen_11272_relaxed__1_relaxed.cif,-0.87696886,Lu3Al3Ge2Pt_gen_11272_relaxed__1,6.666666666666667,1.699673171197595
CrystalLLM-with-sg,formula_Mg2InHg5_gen_3863_relaxed__1_relaxed.cif,-0.0006134063,-2.234038768885838,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2InHg5_gen_3863_relaxed__1_relaxed.cif,-0.0059215277,Mg2InHg5_gen_3863_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_LuCdNi_gen_9668_relaxed__1_relaxed.cif,-0.0012985393,-1.0194052081494349e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuCdNi_gen_9668_relaxed__1_relaxed.cif,-0.41741735,LuCdNi_gen_9668_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_LuInGa2_gen_959_relaxed__1_relaxed.cif,-0.00035866722,-1.7043561922289747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuInGa2_gen_959_relaxed__1_relaxed.cif,-0.4314547,LuInGa2_gen_959_relaxed__1,9.5,0.5
CrystalLLM-with-sg,formula_Mn2OF5_gen_8471_relaxed__1_relaxed.cif,1.000419,-0.2531473978282423,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2OF5_gen_8471_relaxed__1_relaxed.cif,-2.2306037,Mn2OF5_gen_8471_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_Na2As2Au_gen_3812_relaxed__1_relaxed.cif,-0.0026525594,-5.3834395463380313e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2As2Au_gen_3812_relaxed__1_relaxed.cif,-0.38652003,Na2As2Au_gen_3812_relaxed__1,4.8,1.8330302779823362
CrystalLLM-with-sg,formula_LiPrHoCu_gen_5139_relaxed__1_relaxed.cif,0.0026168749,-2.231507913978356,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrHoCu_gen_5139_relaxed__1_relaxed.cif,0.3396162,LiPrHoCu_gen_5139_relaxed__1,4.285714285714286,0.6998542122237652
CrystalLLM-with-sg,formula_MgZnCu6_gen_11246_relaxed__1_relaxed.cif,-0.0011600405,-0.6297456203506212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZnCu6_gen_11246_relaxed__1_relaxed.cif,-0.04429461,MgZnCu6_gen_11246_relaxed__1,7.0,1.0
CrystalLLM-with-sg,formula_MgTlGa2RuF13_gen_1958_relaxed__1_relaxed.cif,0.9994576,-0.1047239732120437,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTlGa2RuF13_gen_1958_relaxed__1_relaxed.cif,-2.074396,MgTlGa2RuF13_gen_1958_relaxed__1,2.3157894736842106,1.2587642887475157
CrystalLLM-with-sg,formula_Mo3O8F_gen_2055_relaxed__1_relaxed.cif,1.0002166,-0.3947457920218906,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo3O8F_gen_2055_relaxed__1_relaxed.cif,-1.682984,Mo3O8F_gen_2055_relaxed__1,1.1333333333333333,0.33993463423951903
CrystalLLM-with-sg,formula_LiMg6Cd_gen_4462_relaxed__1_relaxed.cif,-0.00036859885,-8.347737591473929e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMg6Cd_gen_4462_relaxed__1_relaxed.cif,-0.13932943,LiMg6Cd_gen_4462_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_LiNd2SmIn4_gen_8593_relaxed__1_relaxed.cif,-0.0019432195,-5.2208497473858735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNd2SmIn4_gen_8593_relaxed__1_relaxed.cif,-0.2848161,LiNd2SmIn4_gen_8593_relaxed__1,5.428571428571429,0.9035079029052513
CrystalLLM-with-sg,formula_MgTiCoRu_gen_3000_relaxed__1_relaxed.cif,0.00040937215,-4.36731153476461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgTiCoRu_gen_3000_relaxed__1_relaxed.cif,-0.08164905,MgTiCoRu_gen_3000_relaxed__1,6.8,4.955804677345547
CrystalLLM-with-sg,formula_LuFeF6_gen_9410_relaxed__1_relaxed.cif,0.9915117,-0.9883801741122386,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuFeF6_gen_9410_relaxed__1_relaxed.cif,-3.586462,LuFeF6_gen_9410_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Mg(GeI3)2_gen_1965_relaxed__1_relaxed.cif,1.0000288,-1.0393751788994616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg(GeI3)2_gen_1965_relaxed__1_relaxed.cif,-0.69874847,Mg(GeI3)2_gen_1965_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_LiPrNi_gen_6569_relaxed__1_relaxed.cif,-0.0016292781,-3.268898349424188,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrNi_gen_6569_relaxed__1_relaxed.cif,0.4730505,LiPrNi_gen_6569_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_MgCd8_gen_6867_relaxed__1_relaxed.cif,-0.0024673939,-0.9209888417952464,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCd8_gen_6867_relaxed__1_relaxed.cif,-0.011437312,MgCd8_gen_6867_relaxed__1,6.8,1.469693845669907
CrystalLLM-with-sg,formula_LiNdSmSn_gen_2267_relaxed__1_relaxed.cif,0.0005765781,-3.3221162366398445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNdSmSn_gen_2267_relaxed__1_relaxed.cif,-0.312996,LiNdSmSn_gen_2267_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na2Hg5Pb_gen_999_relaxed__1_relaxed.cif,-0.0019896924,-1.0999585177157114,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Hg5Pb_gen_999_relaxed__1_relaxed.cif,-0.098489344,Na2Hg5Pb_gen_999_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_Mn2InSbO6_gen_7873_relaxed__1_relaxed.cif,0.0027196556,-0.5844819601877084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2InSbO6_gen_7873_relaxed__1_relaxed.cif,-1.0831685,Mn2InSbO6_gen_7873_relaxed__1,2.625,0.4841229182759271
CrystalLLM-with-sg,formula_Na3(GaSb)2_gen_993_relaxed__1_relaxed.cif,0.0014817342,-2.281811441481042,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3(GaSb)2_gen_993_relaxed__1_relaxed.cif,0.009973422,Na3(GaSb)2_gen_993_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_MgZn2Cd2Ag_gen_5544_relaxed__1_relaxed.cif,-0.00024010241,-0.7572140946057377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZn2Cd2Ag_gen_5544_relaxed__1_relaxed.cif,-0.11960681,MgZn2Cd2Ag_gen_5544_relaxed__1,7.0,1.4142135623730951
CrystalLLM-with-sg,formula_LiNb7NiN7_gen_11260_relaxed__1_relaxed.cif,-0.00080830604,-7.914425989390363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNb7NiN7_gen_11260_relaxed__1_relaxed.cif,-1.0427688,LiNb7NiN7_gen_11260_relaxed__1,3.875,1.4947825928876748
CrystalLLM-with-sg,formula_LiYCuSi_gen_405_relaxed__1_relaxed.cif,-0.0016610213,-5.182457437578888,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYCuSi_gen_405_relaxed__1_relaxed.cif,-0.12287395,LiYCuSi_gen_405_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_LiSc3Zn2_gen_3165_relaxed__1_relaxed.cif,-0.0023914091,-4.469675074262353,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSc3Zn2_gen_3165_relaxed__1_relaxed.cif,-0.2320711,LiSc3Zn2_gen_3165_relaxed__1,5.666666666666667,3.8586123009300746
CrystalLLM-with-sg,formula_Lu(SiRh)2_gen_1275_relaxed__1_relaxed.cif,-0.00022368506,-2.622781628555102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu(SiRh)2_gen_1275_relaxed__1_relaxed.cif,-0.6815591,Lu(SiRh)2_gen_1275_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_LiMgAg3_gen_3765_relaxed__1_relaxed.cif,-0.0005831793,1.3716267621498541e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgAg3_gen_3765_relaxed__1_relaxed.cif,-0.19773978,LiMgAg3_gen_3765_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Mg5Pd2Au3_gen_1493_relaxed__1_relaxed.cif,-6.372109e-05,4.774573082556356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg5Pd2Au3_gen_1493_relaxed__1_relaxed.cif,-0.54814005,Mg5Pd2Au3_gen_1493_relaxed__1,9.571428571428571,1.2936264483053452
CrystalLLM-with-sg,formula_Lu2PtRh_gen_11311_relaxed__1_relaxed.cif,-0.00046566874,-3.577783634702017e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu2PtRh_gen_11311_relaxed__1_relaxed.cif,-1.1815208,Lu2PtRh_gen_11311_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_MgScInCu_gen_8406_relaxed__1_relaxed.cif,-0.0001258254,-4.0637872498074845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgScInCu_gen_8406_relaxed__1_relaxed.cif,0.57341075,MgScInCu_gen_8406_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Mo6RuSe8_gen_5551_relaxed__1_relaxed.cif,0.0016794018,-0.0257571733209681,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mo6RuSe8_gen_5551_relaxed__1_relaxed.cif,-0.07495181,Mo6RuSe8_gen_5551_relaxed__1,6.0,3.7859388972001824
CrystalLLM-with-sg,formula_LuCdAgAu_gen_5496_relaxed__1_relaxed.cif,-0.0013212748,-1.807013876649038,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuCdAgAu_gen_5496_relaxed__1_relaxed.cif,0.04537481,LuCdAgAu_gen_5496_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Na4LiZn3Ag4_gen_10999_relaxed__1_relaxed.cif,-0.0030576251,-3.4924702899390008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4LiZn3Ag4_gen_10999_relaxed__1_relaxed.cif,0.02883719,Na4LiZn3Ag4_gen_10999_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_LiPrPb_gen_1964_relaxed__1_relaxed.cif,0.00016636029,-1.211521499397513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiPrPb_gen_1964_relaxed__1_relaxed.cif,-0.5164336,LiPrPb_gen_1964_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Mn2VRu_gen_9542_relaxed__1_relaxed.cif,-0.0028565489,-4.298701266739938,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2VRu_gen_9542_relaxed__1_relaxed.cif,0.07153627,Mn2VRu_gen_9542_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_Na(InRh)2_gen_9426_relaxed__1_relaxed.cif,-0.0008798428,-4.0173065265484725e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(InRh)2_gen_9426_relaxed__1_relaxed.cif,-0.31043765,Na(InRh)2_gen_9426_relaxed__1,6.8,0.9797958971132713
CrystalLLM-with-sg,formula_MnCrRh2_gen_4801_relaxed__1_relaxed.cif,-0.0015214831,-4.805950101340561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnCrRh2_gen_4801_relaxed__1_relaxed.cif,1.048132,MnCrRh2_gen_4801_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Mn4GaCo11B4_gen_540_relaxed__1_relaxed.cif,-0.0010540411,-0.0434214552399863,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn4GaCo11B4_gen_540_relaxed__1_relaxed.cif,-0.3611362,Mn4GaCo11B4_gen_540_relaxed__1,3.125,1.4947825928876748
CrystalLLM-with-sg,formula_Mg5PdBr9_gen_6731_relaxed__1_relaxed.cif,0.9984888,-1.059908817917996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg5PdBr9_gen_6731_relaxed__1_relaxed.cif,-1.4662042,Mg5PdBr9_gen_6731_relaxed__1,2.5714285714285716,0.9035079029052512
CrystalLLM-with-sg,formula_LiZnCd3_gen_11669_relaxed__1_relaxed.cif,-0.0012272671,-0.0051770231966281,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnCd3_gen_11669_relaxed__1_relaxed.cif,-0.15470655,LiZnCd3_gen_11669_relaxed__1,7.333333333333333,1.855921454276674
CrystalLLM-with-sg,formula_LiZnPtRh_gen_7213_relaxed__1_relaxed.cif,-0.00124681,-0.0434459552178133,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnPtRh_gen_7213_relaxed__1_relaxed.cif,-0.34747684,LiZnPtRh_gen_7213_relaxed__1,10.5,1.5
CrystalLLM-with-sg,formula_MgInCu4_gen_10545_relaxed__1_relaxed.cif,-0.0002861023,1.1469696780230669e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgInCu4_gen_10545_relaxed__1_relaxed.cif,-0.17615946,MgInCu4_gen_10545_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Na4Ga3Te5_gen_1983_relaxed__1_relaxed.cif,0.99895763,-0.0531901873920342,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Ga3Te5_gen_1983_relaxed__1_relaxed.cif,-0.75536454,Na4Ga3Te5_gen_1983_relaxed__1,3.1818181818181817,1.7999081702930302
CrystalLLM-with-sg,formula_Na2HSeO_gen_7478_relaxed__1_relaxed.cif,0.9981952,-2.1854655387298866e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2HSeO_gen_7478_relaxed__1_relaxed.cif,-1.383149,Na2HSeO_gen_7478_relaxed__1,4.0,3.286335345030997
CrystalLLM-with-sg,formula_Na2PdPb6_gen_11547_relaxed__1_relaxed.cif,-0.00019688159,-0.5587720526334637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2PdPb6_gen_11547_relaxed__1_relaxed.cif,-0.14409946,Na2PdPb6_gen_11547_relaxed__1,3.5555555555555554,3.7745083892140068
CrystalLLM-with-sg,formula_MnPRh_gen_9015_relaxed__1_relaxed.cif,-0.0026387572,-1.6295069473413374e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnPRh_gen_9015_relaxed__1_relaxed.cif,-0.6188457,MnPRh_gen_9015_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Na3ZrCl6_gen_2101_relaxed__1_relaxed.cif,1.0012002,-1.0500949297279805e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3ZrCl6_gen_2101_relaxed__1_relaxed.cif,-2.197729,Na3ZrCl6_gen_2101_relaxed__1,3.9,1.7578395831246945
CrystalLLM-with-sg,formula_LiTb2(CeTe2)3_gen_3103_relaxed__1_relaxed.cif,0.99874127,-9.31101880130119,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTb2(CeTe2)3_gen_3103_relaxed__1_relaxed.cif,-1.3522574,LiTb2(CeTe2)3_gen_3103_relaxed__1,2.5714285714285716,1.6781914463529612
CrystalLLM-with-sg,formula_Na3Tm3InSe8_gen_6946_relaxed__1_relaxed.cif,6.094575e-05,-1.141670313714476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Tm3InSe8_gen_6946_relaxed__1_relaxed.cif,-0.82228255,Na3Tm3InSe8_gen_6946_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na2TiVO4_gen_2095_relaxed__1_relaxed.cif,0.0009261295,-2.08123638310616e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TiVO4_gen_2095_relaxed__1_relaxed.cif,-2.5624785,Na2TiVO4_gen_2095_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_MgIrPt2_gen_5737_relaxed__1_relaxed.cif,-0.0012253262,-4.134604434277834,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgIrPt2_gen_5737_relaxed__1_relaxed.cif,-0.34324348,MgIrPt2_gen_5737_relaxed__1,7.0,1.7320508075688772
CrystalLLM-with-sg,formula_LiZnSb_gen_11541_relaxed__1_relaxed.cif,-0.001770366,-6.347302525413368e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiZnSb_gen_11541_relaxed__1_relaxed.cif,-0.38759816,LiZnSb_gen_11541_relaxed__1,6.0,2.160246899469287
CrystalLLM-with-sg,formula_MnInCl3_gen_381_relaxed__1_relaxed.cif,1.0019917,-0.1308598492995067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnInCl3_gen_381_relaxed__1_relaxed.cif,-1.3646362,MnInCl3_gen_381_relaxed__1,2.8,1.4696938456699067
CrystalLLM-with-sg,formula_Na3Hg5Pd_gen_2651_relaxed__1_relaxed.cif,-0.00217003,-0.0107125597009117,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Hg5Pd_gen_2651_relaxed__1_relaxed.cif,-0.23182711,Na3Hg5Pd_gen_2651_relaxed__1,3.111111111111111,1.9688939051854832
CrystalLLM-with-sg,formula_Na4CuI5_gen_1573_relaxed__1_relaxed.cif,0.99983644,-0.1143480332814401,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4CuI5_gen_1573_relaxed__1_relaxed.cif,-1.1236099,Na4CuI5_gen_1573_relaxed__1,3.0,1.1832159566199232
CrystalLLM-with-sg,formula_Na4Cl9F5_gen_9924_relaxed__1_relaxed.cif,1.0003365,-0.1333180708895725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na4Cl9F5_gen_9924_relaxed__1_relaxed.cif,-1.6134453,Na4Cl9F5_gen_9924_relaxed__1,1.875,0.8569568250501305
CrystalLLM-with-sg,formula_MnZn3_gen_9799_relaxed__1_relaxed.cif,-0.002283346,2.8580436958040852e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnZn3_gen_9799_relaxed__1_relaxed.cif,0.00075018406,MnZn3_gen_9799_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MnSnGe2Te5_gen_9819_relaxed__1_relaxed.cif,0.0009883977,-0.509645783398762,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnSnGe2Te5_gen_9819_relaxed__1_relaxed.cif,0.043749884,MnSnGe2Te5_gen_9819_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Mg3Pd9Au8_gen_2529_relaxed__1_relaxed.cif,-0.000580661,-0.0388976599528434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3Pd9Au8_gen_2529_relaxed__1_relaxed.cif,-0.48849154,Mg3Pd9Au8_gen_2529_relaxed__1,9.333333333333334,1.8408935028645432
CrystalLLM-with-sg,formula_MgZn2Cd_gen_11713_relaxed__1_relaxed.cif,-0.00076846406,-0.0954602566700341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZn2Cd_gen_11713_relaxed__1_relaxed.cif,-0.110924914,MgZn2Cd_gen_11713_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_MnPd2Au_gen_956_relaxed__1_relaxed.cif,0.0006294921,-1.143100975681805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnPd2Au_gen_956_relaxed__1_relaxed.cif,-0.18628818,MnPd2Au_gen_956_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Na(CaTl)2_gen_9108_relaxed__1_relaxed.cif,-0.00080335885,-0.8402876516736079,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(CaTl)2_gen_9108_relaxed__1_relaxed.cif,-0.27118638,Na(CaTl)2_gen_9108_relaxed__1,6.8,1.9390719429665317
CrystalLLM-with-sg,formula_LiMg3(Al3Ag)2_gen_5743_relaxed__1_relaxed.cif,0.00066021085,-1.9557521280351151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMg3(Al3Ag)2_gen_5743_relaxed__1_relaxed.cif,-0.1201586,LiMg3(Al3Ag)2_gen_5743_relaxed__1,8.666666666666666,1.1055415967851332
CrystalLLM-with-sg,formula_LiNdSbAu_gen_11234_relaxed__1_relaxed.cif,0.9976903,-0.3574761949480212,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNdSbAu_gen_11234_relaxed__1_relaxed.cif,-0.83138084,LiNdSbAu_gen_11234_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_LiY(Er4Se5)2_gen_9549_relaxed__1_relaxed.cif,1.0006411,-2.0409557130192924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiY(Er4Se5)2_gen_9549_relaxed__1_relaxed.cif,-1.9501418,LiY(Er4Se5)2_gen_9549_relaxed__1,3.55,1.0712142642814273
CrystalLLM-with-sg,formula_LiSm(PRu)2_gen_4005_relaxed__1_relaxed.cif,-0.00040401518,-1.3815157499355712e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSm(PRu)2_gen_4005_relaxed__1_relaxed.cif,-0.9488745,LiSm(PRu)2_gen_4005_relaxed__1,6.666666666666667,2.68741924943285
CrystalLLM-with-sg,formula_LiMgZn3Ag_gen_5075_relaxed__1_relaxed.cif,-0.0015333779,-9.309436666579397e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMgZn3Ag_gen_5075_relaxed__1_relaxed.cif,-0.19431832,LiMgZn3Ag_gen_5075_relaxed__1,8.666666666666666,1.8856180831641267
CrystalLLM-with-sg,formula_MgIn2Hg4Pb_gen_4532_relaxed__1_relaxed.cif,-0.0022014454,-0.5952889933485719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgIn2Hg4Pb_gen_4532_relaxed__1_relaxed.cif,-0.07197246,MgIn2Hg4Pb_gen_4532_relaxed__1,4.7272727272727275,2.631657241114569
CrystalLLM-with-sg,formula_LiTi2Ni2Pd_gen_9424_relaxed__1_relaxed.cif,-0.0007374771,-0.3877596432895991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiTi2Ni2Pd_gen_9424_relaxed__1_relaxed.cif,-0.4196877,LiTi2Ni2Pd_gen_9424_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Mg2NbNiIr2_gen_5571_relaxed__1_relaxed.cif,-0.0010636672,-4.305377441904407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg2NbNiIr2_gen_5571_relaxed__1_relaxed.cif,-0.24181004,Mg2NbNiIr2_gen_5571_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiNiP2Ru_gen_8284_relaxed__1_relaxed.cif,-0.0010532215,5.313555645183775e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiNiP2Ru_gen_8284_relaxed__1_relaxed.cif,0.73621297,LiNiP2Ru_gen_8284_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Na2TiCd3O6_gen_9375_relaxed__1_relaxed.cif,-0.0016618818,-4.957202610252288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2TiCd3O6_gen_9375_relaxed__1_relaxed.cif,-1.920708,Na2TiCd3O6_gen_9375_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_Lu3RhC4_gen_5393_relaxed__1_relaxed.cif,-0.001996927,-2.04524941185043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Lu3RhC4_gen_5393_relaxed__1_relaxed.cif,-0.028516918,Lu3RhC4_gen_5393_relaxed__1,4.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_Na2PdAu_gen_3265_relaxed__1_relaxed.cif,-0.0025341995,-2.8325231123719927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2PdAu_gen_3265_relaxed__1_relaxed.cif,0.27039137,Na2PdAu_gen_3265_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_LiYbHoGa_gen_11020_relaxed__1_relaxed.cif,0.0013413429,-1.2975771642378753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiYbHoGa_gen_11020_relaxed__1_relaxed.cif,-0.3442384,LiYbHoGa_gen_11020_relaxed__1,5.142857142857143,0.3499271061118826
CrystalLLM-with-sg,formula_LiLaSe2_gen_10457_relaxed__1_relaxed.cif,0.9998013,-1.01833424585646e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiLaSe2_gen_10457_relaxed__1_relaxed.cif,-1.8162829,LiLaSe2_gen_10457_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_MnTe(PbO3)2_gen_9568_relaxed__1_relaxed.cif,0.0067555383,-5.96424561122653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnTe(PbO3)2_gen_9568_relaxed__1_relaxed.cif,-1.4043213,MnTe(PbO3)2_gen_9568_relaxed__1,3.3333333333333335,1.1055415967851334
CrystalLLM-with-sg,formula_MgZn2Pd_gen_6245_relaxed__1_relaxed.cif,-0.0022770986,-0.1965205936488319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgZn2Pd_gen_6245_relaxed__1_relaxed.cif,-0.39789128,MgZn2Pd_gen_6245_relaxed__1,10.5,1.5
CrystalLLM-with-sg,formula_Mg3Tl13Hg3_gen_1999_relaxed__1_relaxed.cif,-0.0010953248,-0.141074593308866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg3Tl13Hg3_gen_1999_relaxed__1_relaxed.cif,-0.0036312193,Mg3Tl13Hg3_gen_1999_relaxed__1,7.428571428571429,2.1285234893930487
CrystalLLM-with-sg,formula_Mn2AgBr7_gen_10494_relaxed__1_relaxed.cif,1.0000753,-0.088395302376267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn2AgBr7_gen_10494_relaxed__1_relaxed.cif,-0.8691987,Mn2AgBr7_gen_10494_relaxed__1,2.7333333333333334,0.85374989832438
CrystalLLM-with-sg,formula_Na(CuPd2)2_gen_4810_relaxed__1_relaxed.cif,-0.0010901429,-6.233151965773557e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na(CuPd2)2_gen_4810_relaxed__1_relaxed.cif,-0.123715654,Na(CuPd2)2_gen_4810_relaxed__1,10.0,1.591644851508443
CrystalLLM-with-sg,formula_Mg4Cd2In3_gen_3071_relaxed__1_relaxed.cif,-0.00069500133,-0.144570895457134,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mg4Cd2In3_gen_3071_relaxed__1_relaxed.cif,-0.056316227,Mg4Cd2In3_gen_3071_relaxed__1,11.11111111111111,1.0999438818457405
CrystalLLM-with-sg,formula_MgCd(PdAu)2_gen_11613_relaxed__1_relaxed.cif,-0.00037480146,-0.8549058474842445,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MgCd(PdAu)2_gen_11613_relaxed__1_relaxed.cif,-0.42439476,MgCd(PdAu)2_gen_11613_relaxed__1,7.0,1.2649110640673518
CrystalLLM-with-sg,formula_Na11Sn4_gen_2456_relaxed__1_relaxed.cif,6.252155e-05,-1.3473916634725004e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na11Sn4_gen_2456_relaxed__1_relaxed.cif,-0.14906064,Na11Sn4_gen_2456_relaxed__1,6.857142857142857,1.2453996981544782
CrystalLLM-with-sg,formula_LuPt_gen_9492_relaxed__1_relaxed.cif,-0.0008212365,-0.5094135318221525,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LuPt_gen_9492_relaxed__1_relaxed.cif,-1.295089,LuPt_gen_9492_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Na2Ce2HoS6_gen_5049_relaxed__1_relaxed.cif,0.00043427572,-3.568788215121028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2Ce2HoS6_gen_5049_relaxed__1_relaxed.cif,-1.3302174,Na2Ce2HoS6_gen_5049_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_Na2SbICl6_gen_9147_relaxed__1_relaxed.cif,1.0000995,-2.2601678737240385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2SbICl6_gen_9147_relaxed__1_relaxed.cif,-1.5477943,Na2SbICl6_gen_9147_relaxed__1,3.0,1.1547005383792515
CrystalLLM-with-sg,formula_MnAl2Mo_gen_7509_relaxed__1_relaxed.cif,0.00017874688,-1.3367365066156506e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_MnAl2Mo_gen_7509_relaxed__1_relaxed.cif,-0.24151139,MnAl2Mo_gen_7509_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Na2ScZnO4_gen_139_relaxed__1_relaxed.cif,0.9999509,-1.39485128897744e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2ScZnO4_gen_139_relaxed__1_relaxed.cif,-2.357531,Na2ScZnO4_gen_139_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Na2P2RhC_gen_6388_relaxed__1_relaxed.cif,-0.0013617873,-0.755914206311503,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na2P2RhC_gen_6388_relaxed__1_relaxed.cif,-0.23451865,Na2P2RhC_gen_6388_relaxed__1,4.666666666666667,1.7950549357115013
CrystalLLM-with-sg,formula_Mn3Ru_gen_10154_relaxed__1_relaxed.cif,-0.0035086311,-0.0736962032649605,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Mn3Ru_gen_10154_relaxed__1_relaxed.cif,-0.033882037,Mn3Ru_gen_10154_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Na3Nd3GeSe8_gen_10948_relaxed__1_relaxed.cif,0.9979627,-2.2378501655668246,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Nd3GeSe8_gen_10948_relaxed__1_relaxed.cif,-0.9332174,Na3Nd3GeSe8_gen_10948_relaxed__1,2.6666666666666665,2.357022603955158
CrystalLLM-with-sg,formula_Na3Tm2BiO6_gen_3694_relaxed__1_relaxed.cif,-0.001927577,-20.93913271409978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_Na3Tm2BiO6_gen_3694_relaxed__1_relaxed.cif,1.6146965,Na3Tm2BiO6_gen_3694_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_LiMnGaOs2Br13_gen_516_relaxed__1_relaxed.cif,0.99955547,-0.0854208227688941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiMnGaOs2Br13_gen_516_relaxed__1_relaxed.cif,-0.98006,LiMnGaOs2Br13_gen_516_relaxed__1,2.2857142857142856,1.097306535409801
CrystalLLM-with-sg,formula_LiSm2Cu3As4_gen_3590_relaxed__1_relaxed.cif,-0.00040305778,-0.7313913286970926,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part0/formula_LiSm2Cu3As4_gen_3590_relaxed__1_relaxed.cif,-0.7686877,LiSm2Cu3As4_gen_3590_relaxed__1,3.7777777777777777,1.0304020550550783
CrystalLLM-with-sg,formula_Rb2ScAgCl6_gen_10575_relaxed__1_relaxed.cif,0.9831933,-7.47878229045364,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2ScAgCl6_gen_10575_relaxed__1_relaxed.cif,-2.040765,Rb2ScAgCl6_gen_10575_relaxed__1,4.25,3.7332961307670196
CrystalLLM-with-sg,formula_PrAlCd_gen_11337_relaxed__1_relaxed.cif,-0.0008543469,-0.9262553317188564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrAlCd_gen_11337_relaxed__1_relaxed.cif,-0.40859067,PrAlCd_gen_11337_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Sc2Cd3Ir_gen_6312_relaxed__1_relaxed.cif,-0.0004783459,-2.205698903375095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Cd3Ir_gen_6312_relaxed__1_relaxed.cif,-0.37442523,Sc2Cd3Ir_gen_6312_relaxed__1,4.0,3.0
CrystalLLM-with-sg,formula_Rb2Bi3Pb4_gen_7110_relaxed__1_relaxed.cif,0.9983833,-0.0545561643586905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Bi3Pb4_gen_7110_relaxed__1_relaxed.cif,-0.1811016,Rb2Bi3Pb4_gen_7110_relaxed__1,5.111111111111111,2.6434171674156266
CrystalLLM-with-sg,formula_Ru6CN3_gen_5599_relaxed__1_relaxed.cif,-0.0021100752,-0.2586638151690099,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Ru6CN3_gen_5599_relaxed__1_relaxed.cif,0.23905173,Ru6CN3_gen_5599_relaxed__1,3.375,1.4947825928876748
CrystalLLM-with-sg,formula_RbTl5Cd4Bi_gen_6909_relaxed__1_relaxed.cif,-0.0007573031,-0.0195821561772823,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl5Cd4Bi_gen_6909_relaxed__1_relaxed.cif,-0.06449149,RbTl5Cd4Bi_gen_6909_relaxed__1,5.090909090909091,1.239834699725987
CrystalLLM-with-sg,formula_RbMgBr3_gen_10252_relaxed__1_relaxed.cif,0.99719965,-0.1120716885935978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMgBr3_gen_10252_relaxed__1_relaxed.cif,-1.9243995,RbMgBr3_gen_10252_relaxed__1,2.473684210526316,1.4278589438158462
CrystalLLM-with-sg,formula_Rb4Sr2MgSb5_gen_1137_relaxed__1_relaxed.cif,0.9962876,-1.6431386795121663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Sr2MgSb5_gen_1137_relaxed__1_relaxed.cif,-0.55502844,Rb4Sr2MgSb5_gen_1137_relaxed__1,3.75,2.0052015692526606
CrystalLLM-with-sg,formula_Rb2CaHgBr6_gen_7431_relaxed__1_relaxed.cif,0.9972359,-1.8714981049243629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CaHgBr6_gen_7431_relaxed__1_relaxed.cif,-1.4391903,Rb2CaHgBr6_gen_7431_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_RbErPb_gen_3384_relaxed__1_relaxed.cif,-0.0009224452,-0.181786112047036,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbErPb_gen_3384_relaxed__1_relaxed.cif,-0.2918263,RbErPb_gen_3384_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_Rb4CdHg5_gen_2935_relaxed__1_relaxed.cif,-0.002176419,-1.218334822422836e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4CdHg5_gen_2935_relaxed__1_relaxed.cif,-0.24864307,Rb4CdHg5_gen_2935_relaxed__1,4.285714285714286,2.312344865176949
CrystalLLM-with-sg,formula_Rb2MgCrCl6_gen_7275_relaxed__1_relaxed.cif,0.99979305,-3.4304507569541456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2MgCrCl6_gen_7275_relaxed__1_relaxed.cif,-1.7694958,Rb2MgCrCl6_gen_7275_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Rb6BeGaSb4_gen_10493_relaxed__1_relaxed.cif,0.9957149,-8.249541103949324,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb6BeGaSb4_gen_10493_relaxed__1_relaxed.cif,-0.342832,Rb6BeGaSb4_gen_10493_relaxed__1,2.923076923076923,1.939926186602845
CrystalLLM-with-sg,formula_RbMnH2F8_gen_5371_relaxed__1_relaxed.cif,1.0009376,-4.615962756953634e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMnH2F8_gen_5371_relaxed__1_relaxed.cif,-2.3780658,RbMnH2F8_gen_5371_relaxed__1,2.0,2.273030282830976
CrystalLLM-with-sg,formula_Rb(In2Ag)4_gen_9735_relaxed__1_relaxed.cif,0.000329379,-2.4115049683163523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb(In2Ag)4_gen_9735_relaxed__1_relaxed.cif,0.18080887,Rb(In2Ag)4_gen_9735_relaxed__1,2.5714285714285716,1.2936264483053452
CrystalLLM-with-sg,formula_Rb3Cd2_gen_10064_relaxed__1_relaxed.cif,-0.0007949732,-0.0840544283887215,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Cd2_gen_10064_relaxed__1_relaxed.cif,0.10825309,Rb3Cd2_gen_10064_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Pr6Mg6Ge5_gen_493_relaxed__1_relaxed.cif,-0.0017280243,-0.6426559468662808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Mg6Ge5_gen_493_relaxed__1_relaxed.cif,-0.56043184,Pr6Mg6Ge5_gen_493_relaxed__1,3.5294117647058822,1.7529016971472164
CrystalLLM-with-sg,formula_Rb4NaCl5_gen_1411_relaxed__1_relaxed.cif,0.99979794,-2.214125062733479,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4NaCl5_gen_1411_relaxed__1_relaxed.cif,-2.1708484,Rb4NaCl5_gen_1411_relaxed__1,3.1,1.1357816691600546
CrystalLLM-with-sg,formula_PrYRh2_gen_6326_relaxed__1_relaxed.cif,-0.0012571141,-2.019900580807745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYRh2_gen_6326_relaxed__1_relaxed.cif,-0.32421368,PrYRh2_gen_6326_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbLiBi_gen_3336_relaxed__1_relaxed.cif,-0.00010138005,-7.398554896269883e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiBi_gen_3336_relaxed__1_relaxed.cif,-0.48799282,RbLiBi_gen_3336_relaxed__1,3.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_PrSmEr_gen_2718_relaxed__1_relaxed.cif,-0.0007472038,-1.0103995738336928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmEr_gen_2718_relaxed__1_relaxed.cif,0.073890164,PrSmEr_gen_2718_relaxed__1,9.0,0.816496580927726
CrystalLLM-with-sg,formula_Rb2Sr2(TlCl3)3_gen_8947_relaxed__1_relaxed.cif,1.0002213,-0.4079224074806128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Sr2(TlCl3)3_gen_8947_relaxed__1_relaxed.cif,-2.1592736,Rb2Sr2(TlCl3)3_gen_8947_relaxed__1,3.25,1.5612494995995996
CrystalLLM-with-sg,formula_PrSmYAl_gen_2361_relaxed__1_relaxed.cif,-0.00056156144,-2.987545883447692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmYAl_gen_2361_relaxed__1_relaxed.cif,0.5075648,PrSmYAl_gen_2361_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_RbSmI3_gen_8240_relaxed__1_relaxed.cif,0.9960389,-5.120859423422918e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSmI3_gen_8240_relaxed__1_relaxed.cif,-1.5792747,RbSmI3_gen_8240_relaxed__1,2.9,1.5779733838059502
CrystalLLM-with-sg,formula_Pr6InSn2_gen_1473_relaxed__1_relaxed.cif,0.00037342682,-2.685930908170644e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6InSn2_gen_1473_relaxed__1_relaxed.cif,-0.5198741,Pr6InSn2_gen_1473_relaxed__1,6.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Rb(P2N3)2_gen_1001_relaxed__1_relaxed.cif,1.0005794,-5.81064992482801e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb(P2N3)2_gen_1001_relaxed__1_relaxed.cif,-0.7267804,Rb(P2N3)2_gen_1001_relaxed__1,2.727272727272727,1.1354541815269816
CrystalLLM-with-sg,formula_PrTm2In_gen_3479_relaxed__1_relaxed.cif,-0.00030553713,-1.7194725361822216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTm2In_gen_3479_relaxed__1_relaxed.cif,-0.16572595,PrTm2In_gen_3479_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_PrAl5Ag2_gen_1041_relaxed__1_relaxed.cif,0.0005898997,-3.3890598293737866,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrAl5Ag2_gen_1041_relaxed__1_relaxed.cif,0.7258935,PrAl5Ag2_gen_1041_relaxed__1,3.6,2.244994432064365
CrystalLLM-with-sg,formula_Pr8InIr2_gen_7514_relaxed__1_relaxed.cif,-9.39928e-05,-1.5124407336808574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8InIr2_gen_7514_relaxed__1_relaxed.cif,-0.45901042,Pr8InIr2_gen_7514_relaxed__1,5.333333333333333,3.6514837167011076
CrystalLLM-with-sg,formula_RbCa2(GaO2)2_gen_9127_relaxed__1_relaxed.cif,0.9989153,-7.854278408165316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCa2(GaO2)2_gen_9127_relaxed__1_relaxed.cif,-2.1843238,RbCa2(GaO2)2_gen_9127_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_RbCaTbBr6_gen_380_relaxed__1_relaxed.cif,0.99795926,-0.2013745406123192,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCaTbBr6_gen_380_relaxed__1_relaxed.cif,-2.1986845,RbCaTbBr6_gen_380_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Pr8NdIn2_gen_5540_relaxed__1_relaxed.cif,-0.00014862046,-0.0540281294452551,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8NdIn2_gen_5540_relaxed__1_relaxed.cif,-0.38558644,Pr8NdIn2_gen_5540_relaxed__1,4.916666666666667,1.4976833963009524
CrystalLLM-with-sg,formula_ReRuPt_gen_2700_relaxed__1_relaxed.cif,-0.0028909482,-8.060788531230889e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReRuPt_gen_2700_relaxed__1_relaxed.cif,-0.15572831,ReRuPt_gen_2700_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_Rb3CeHo3Se8_gen_4734_relaxed__1_relaxed.cif,0.008889101,-3.2438098314901183,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3CeHo3Se8_gen_4734_relaxed__1_relaxed.cif,-1.8821808,Rb3CeHo3Se8_gen_4734_relaxed__1,2.0,0.8660254037844386
CrystalLLM-with-sg,formula_Pr4GeBiI2_gen_11868_relaxed__1_relaxed.cif,0.00041704997,-6.1463871318999e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4GeBiI2_gen_11868_relaxed__1_relaxed.cif,-1.1749284,Pr4GeBiI2_gen_11868_relaxed__1,3.0,1.8708286933869707
CrystalLLM-with-sg,formula_Pt4S_gen_387_relaxed__1_relaxed.cif,0.9428524,-1.690432464857326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt4S_gen_387_relaxed__1_relaxed.cif,-0.5736362,Pt4S_gen_387_relaxed__1,3.4285714285714284,0.49487165930539356
CrystalLLM-with-sg,formula_PrBr_gen_7392_relaxed__1_relaxed.cif,-0.00051288307,-0.0730767867700062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrBr_gen_7392_relaxed__1_relaxed.cif,-1.4628955,PrBr_gen_7392_relaxed__1,4.0,1.1547005383792515
CrystalLLM-with-sg,formula_Rb2YZrTe4_gen_11299_relaxed__1_relaxed.cif,0.99846506,-2.6831245470673533e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2YZrTe4_gen_11299_relaxed__1_relaxed.cif,-1.3979545,Rb2YZrTe4_gen_11299_relaxed__1,4.25,1.299038105676658
CrystalLLM-with-sg,formula_Rb2ZnSnI6_gen_11844_relaxed__1_relaxed.cif,-0.00035540015,-2.419601086980637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2ZnSnI6_gen_11844_relaxed__1_relaxed.cif,-0.6627933,Rb2ZnSnI6_gen_11844_relaxed__1,2.2,1.469693845669907
CrystalLLM-with-sg,formula_Sc2GaPt2_gen_3696_relaxed__1_relaxed.cif,-0.00031865388,-1.1079056069789646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2GaPt2_gen_3696_relaxed__1_relaxed.cif,-0.62346745,Sc2GaPt2_gen_3696_relaxed__1,5.333333333333333,1.6996731711975948
CrystalLLM-with-sg,formula_Rb3Ce2SnS6_gen_4742_relaxed__1_relaxed.cif,0.0002697669,-5.233508002504872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Ce2SnS6_gen_4742_relaxed__1_relaxed.cif,-1.2774715,Rb3Ce2SnS6_gen_4742_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_Pr4SbPb2Se_gen_3393_relaxed__1_relaxed.cif,-0.0004569851,-1.60196381104272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4SbPb2Se_gen_3393_relaxed__1_relaxed.cif,-1.2238634,Pr4SbPb2Se_gen_3393_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Sc(BeGa)2_gen_3837_relaxed__1_relaxed.cif,-0.0011704452,-6.56532032782528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc(BeGa)2_gen_3837_relaxed__1_relaxed.cif,-0.10513243,Sc(BeGa)2_gen_3837_relaxed__1,4.5,1.0
CrystalLLM-with-sg,formula_PrEr(NiP)2_gen_1750_relaxed__1_relaxed.cif,-0.0008180663,-1.524395526053886e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrEr(NiP)2_gen_1750_relaxed__1_relaxed.cif,-1.1890188,PrEr(NiP)2_gen_1750_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Rb2TbAgI7_gen_10747_relaxed__1_relaxed.cif,1.0005866,-0.0760067485251757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TbAgI7_gen_10747_relaxed__1_relaxed.cif,-1.4368615,Rb2TbAgI7_gen_10747_relaxed__1,2.5833333333333335,1.5523280008497633
CrystalLLM-with-sg,formula_PrNiS_gen_9733_relaxed__1_relaxed.cif,-0.0006284639,-3.516688991439552,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNiS_gen_9733_relaxed__1_relaxed.cif,-1.2314963,PrNiS_gen_9733_relaxed__1,3.0,2.8284271247461903
CrystalLLM-with-sg,formula_Rb2La2RhO6_gen_4865_relaxed__1_relaxed.cif,-0.0027106553,-1.531854387230567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2La2RhO6_gen_4865_relaxed__1_relaxed.cif,-1.7730865,Rb2La2RhO6_gen_4865_relaxed__1,2.2857142857142856,1.1605769149479943
CrystalLLM-with-sg,formula_Sb3TePt7_gen_2912_relaxed__1_relaxed.cif,-0.0017125607,-0.1711591426727693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sb3TePt7_gen_2912_relaxed__1_relaxed.cif,-0.43913332,Sb3TePt7_gen_2912_relaxed__1,5.555555555555555,1.640535895581489
CrystalLLM-with-sg,formula_PrNdTm2_gen_8099_relaxed__1_relaxed.cif,-0.00052373856,-1.793776067692545,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdTm2_gen_8099_relaxed__1_relaxed.cif,0.03412567,PrNdTm2_gen_8099_relaxed__1,6.8,1.1661903789690602
CrystalLLM-with-sg,formula_Sc3Au5_gen_10119_relaxed__1_relaxed.cif,0.00083655864,-3.831807675795606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc3Au5_gen_10119_relaxed__1_relaxed.cif,-0.19511518,Sc3Au5_gen_10119_relaxed__1,2.5714285714285716,0.9035079029052513
CrystalLLM-with-sg,formula_Sc2AlTl_gen_6617_relaxed__1_relaxed.cif,-3.4548342e-05,-4.777571522046397,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2AlTl_gen_6617_relaxed__1_relaxed.cif,0.39530942,Sc2AlTl_gen_6617_relaxed__1,2.6666666666666665,1.4907119849998596
CrystalLLM-with-sg,formula_Pt5Rh_gen_10407_relaxed__1_relaxed.cif,-0.0012858473,-8.129793394039199e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt5Rh_gen_10407_relaxed__1_relaxed.cif,-0.01854463,Pt5Rh_gen_10407_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_PrDy4Er3_gen_791_relaxed__1_relaxed.cif,-0.0010207035,-1.6302712158388248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy4Er3_gen_791_relaxed__1_relaxed.cif,0.033820942,PrDy4Er3_gen_791_relaxed__1,6.8,2.6381811916545836
CrystalLLM-with-sg,formula_Rb2SrPtF6_gen_198_relaxed__1_relaxed.cif,-0.0027037486,-0.0353421904792763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2SrPtF6_gen_198_relaxed__1_relaxed.cif,-0.02784738,Rb2SrPtF6_gen_198_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb3Ag4_gen_8968_relaxed__1_relaxed.cif,-0.00094168633,-1.161159259500271e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Ag4_gen_8968_relaxed__1_relaxed.cif,0.03872016,Rb3Ag4_gen_8968_relaxed__1,5.5,4.5
CrystalLLM-with-sg,formula_Sb4AsPt5_gen_1301_relaxed__1_relaxed.cif,-0.000790488,-0.6084916380481331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sb4AsPt5_gen_1301_relaxed__1_relaxed.cif,-0.33674884,Sb4AsPt5_gen_1301_relaxed__1,5.166666666666667,1.2133516482134197
CrystalLLM-with-sg,formula_Rb3MoSe4_gen_2572_relaxed__1_relaxed.cif,0.0004630126,-2.005098651785522,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3MoSe4_gen_2572_relaxed__1_relaxed.cif,-1.1897777,Rb3MoSe4_gen_2572_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Pr8Co4RuAu5_gen_6301_relaxed__1_relaxed.cif,-0.00067197904,-0.0291628443697853,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Co4RuAu5_gen_6301_relaxed__1_relaxed.cif,-0.4786024,Pr8Co4RuAu5_gen_6301_relaxed__1,3.2666666666666666,2.351358945139786
CrystalLLM-with-sg,formula_RbTl5In2_gen_6870_relaxed__1_relaxed.cif,-0.0013470501,-0.9358714724674772,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl5In2_gen_6870_relaxed__1_relaxed.cif,-0.06659013,RbTl5In2_gen_6870_relaxed__1,8.333333333333334,2.8087165910587863
CrystalLLM-with-sg,formula_PrMnNiO4_gen_747_relaxed__1_relaxed.cif,0.007627044,-3.892824913616265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrMnNiO4_gen_747_relaxed__1_relaxed.cif,-1.3967274,PrMnNiO4_gen_747_relaxed__1,1.2,0.4
CrystalLLM-with-sg,formula_PrLuGa2_gen_3346_relaxed__1_relaxed.cif,-0.00079363585,-8.755389633058736e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrLuGa2_gen_3346_relaxed__1_relaxed.cif,-0.6220921,PrLuGa2_gen_3346_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_Rb2MnHgCl6_gen_3406_relaxed__1_relaxed.cif,1.0000279,-2.079490324385913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2MnHgCl6_gen_3406_relaxed__1_relaxed.cif,-0.68327284,Rb2MnHgCl6_gen_3406_relaxed__1,2.769230769230769,6.1287951652437185
CrystalLLM-with-sg,formula_Rb3Nd3ScTe8_gen_10621_relaxed__1_relaxed.cif,-0.00047661737,-0.9670686211865608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Nd3ScTe8_gen_10621_relaxed__1_relaxed.cif,-1.0882922,Rb3Nd3ScTe8_gen_10621_relaxed__1,2.5,2.6457513110645907
CrystalLLM-with-sg,formula_PrY4Er_gen_4371_relaxed__1_relaxed.cif,-0.0010905601,-1.2827325542223118,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrY4Er_gen_4371_relaxed__1_relaxed.cif,0.07857151,PrY4Er_gen_4371_relaxed__1,4.4,2.33238075793812
CrystalLLM-with-sg,formula_RbSe2_gen_9374_relaxed__1_relaxed.cif,-0.0016357228,-2.149823100810983,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSe2_gen_9374_relaxed__1_relaxed.cif,-0.46090144,RbSe2_gen_9374_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb2TlAgCl6_gen_6541_relaxed__1_relaxed.cif,0.0021270886,-2.9916932832915344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TlAgCl6_gen_6541_relaxed__1_relaxed.cif,-0.57280785,Rb2TlAgCl6_gen_6541_relaxed__1,3.4285714285714284,6.366365701473484
CrystalLLM-with-sg,formula_Rb2SrMgI6_gen_6976_relaxed__1_relaxed.cif,0.9985924,-0.0612785009228043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2SrMgI6_gen_6976_relaxed__1_relaxed.cif,-1.6777683,Rb2SrMgI6_gen_6976_relaxed__1,3.5,2.0615528128088303
CrystalLLM-with-sg,formula_Rb6HgO_gen_6381_relaxed__1_relaxed.cif,-0.0018551126,-2.8265472999099384,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb6HgO_gen_6381_relaxed__1_relaxed.cif,-0.87881696,Rb6HgO_gen_6381_relaxed__1,2.857142857142857,1.2453996981544782
CrystalLLM-with-sg,formula_Pr3Rh_gen_10972_relaxed__1_relaxed.cif,-0.00081872195,-9.07067909605922e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Rh_gen_10972_relaxed__1_relaxed.cif,-0.48377702,Pr3Rh_gen_10972_relaxed__1,3.8333333333333335,1.5723301886761005
CrystalLLM-with-sg,formula_Sc2RhAu_gen_7707_relaxed__1_relaxed.cif,-0.00017959625,-8.315463979822228e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2RhAu_gen_7707_relaxed__1_relaxed.cif,-0.9204582,Sc2RhAu_gen_7707_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_RbNa(GaAu)2_gen_3552_relaxed__1_relaxed.cif,-0.0025421344,1.2035977704768166e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa(GaAu)2_gen_3552_relaxed__1_relaxed.cif,-0.35155094,RbNa(GaAu)2_gen_3552_relaxed__1,6.666666666666667,3.7712361663282534
CrystalLLM-with-sg,formula_Pr8Ru3Cl5_gen_7900_relaxed__1_relaxed.cif,0.0024759471,-0.7831186375247556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Ru3Cl5_gen_7900_relaxed__1_relaxed.cif,-1.5789871,Pr8Ru3Cl5_gen_7900_relaxed__1,3.7222222222222223,1.3664859862498715
CrystalLLM-with-sg,formula_Rb4Tl9HPt2(NO)2_gen_10264_relaxed__1_relaxed.cif,-0.00085923076,-18.42300624729728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Tl9HPt2(NO)2_gen_10264_relaxed__1_relaxed.cif,-0.03947094,Rb4Tl9HPt2(NO)2_gen_10264_relaxed__1,1.9230769230769231,0.8284868934053083
CrystalLLM-with-sg,formula_Sc2Tl5S3_gen_7199_relaxed__1_relaxed.cif,1.0020137,-0.3359770643854669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Tl5S3_gen_7199_relaxed__1_relaxed.cif,-1.0055776,Sc2Tl5S3_gen_7199_relaxed__1,3.75,2.0866640042581523
CrystalLLM-with-sg,formula_PrLuZnAu_gen_6025_relaxed__1_relaxed.cif,-0.0007086508,-2.5985148214080604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrLuZnAu_gen_6025_relaxed__1_relaxed.cif,1.0641028,PrLuZnAu_gen_6025_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SbTeCl6_gen_307_relaxed__1_relaxed.cif,0.9997009,-0.4948655371400152,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbTeCl6_gen_307_relaxed__1_relaxed.cif,-1.2304772,SbTeCl6_gen_307_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_ReNi3_gen_11056_relaxed__1_relaxed.cif,-2.450496e-05,-3.5563274519419745,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReNi3_gen_11056_relaxed__1_relaxed.cif,0.28776893,ReNi3_gen_11056_relaxed__1,8.0,3.4641016151377544
CrystalLLM-with-sg,formula_PrHf2Mn3(FeO6)2_gen_4301_relaxed__1_relaxed.cif,0.7598616,-0.1850481086580449,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHf2Mn3(FeO6)2_gen_4301_relaxed__1_relaxed.cif,-2.5562708,PrHf2Mn3(FeO6)2_gen_4301_relaxed__1,3.0,1.4832396974191326
CrystalLLM-with-sg,formula_RbHIBr2_gen_898_relaxed__1_relaxed.cif,0.9979125,-0.5070021288260934,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHIBr2_gen_898_relaxed__1_relaxed.cif,-1.0806379,RbHIBr2_gen_898_relaxed__1,1.6666666666666667,1.0540925533894596
CrystalLLM-with-sg,formula_Rb4Sb2S_gen_6627_relaxed__1_relaxed.cif,-0.00065366924,-3.139969531617984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Sb2S_gen_6627_relaxed__1_relaxed.cif,-0.95942414,Rb4Sb2S_gen_6627_relaxed__1,3.5,2.692582403567252
CrystalLLM-with-sg,formula_PrAl2Pd_gen_11437_relaxed__1_relaxed.cif,-0.0004545264,-3.733001922657528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrAl2Pd_gen_11437_relaxed__1_relaxed.cif,-0.6112416,PrAl2Pd_gen_11437_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_RbPtCl3_gen_2031_relaxed__1_relaxed.cif,0.9989426,-0.7292903321568792,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbPtCl3_gen_2031_relaxed__1_relaxed.cif,-1.3931367,RbPtCl3_gen_2031_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_RbLa3(ErSe3)2_gen_7169_relaxed__1_relaxed.cif,-0.0008282326,-2.872469616226481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLa3(ErSe3)2_gen_7169_relaxed__1_relaxed.cif,-1.7020783,RbLa3(ErSe3)2_gen_7169_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_PrPdO3_gen_5685_relaxed__1_relaxed.cif,0.99831986,-2.075318877422414e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrPdO3_gen_5685_relaxed__1_relaxed.cif,-2.3259494,PrPdO3_gen_5685_relaxed__1,3.0,2.280350850198276
CrystalLLM-with-sg,formula_RbTbAgBr6_gen_2863_relaxed__1_relaxed.cif,1.0000452,-0.0653957253437948,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTbAgBr6_gen_2863_relaxed__1_relaxed.cif,-1.6867429,RbTbAgBr6_gen_2863_relaxed__1,2.5555555555555554,1.640535895581489
CrystalLLM-with-sg,formula_RbH3Pd_gen_10208_relaxed__1_relaxed.cif,-0.0008059144,-13.585490555190884,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbH3Pd_gen_10208_relaxed__1_relaxed.cif,-0.14970046,RbH3Pd_gen_10208_relaxed__1,3.25,5.584576975922169
CrystalLLM-with-sg,formula_Sc2GaAg3_gen_7782_relaxed__1_relaxed.cif,-0.0002958104,-0.7246598703593877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2GaAg3_gen_7782_relaxed__1_relaxed.cif,-0.36583096,Sc2GaAg3_gen_7782_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_RbMnTl2Ag(HgI2)3_gen_9103_relaxed__1_relaxed.cif,0.9962311,-0.545128153859213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMnTl2Ag(HgI2)3_gen_9103_relaxed__1_relaxed.cif,-0.83731127,RbMnTl2Ag(HgI2)3_gen_9103_relaxed__1,2.5,0.5
CrystalLLM-with-sg,formula_RbTb(PbCl4)2_gen_3790_relaxed__1_relaxed.cif,1.0001757,-2.040097230822357,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTb(PbCl4)2_gen_3790_relaxed__1_relaxed.cif,-2.0273354,RbTb(PbCl4)2_gen_3790_relaxed__1,2.0,1.2909944487358056
CrystalLLM-with-sg,formula_Rb2Tb(CuTe2)2_gen_7562_relaxed__1_relaxed.cif,0.998212,-0.6964262329241636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Tb(CuTe2)2_gen_7562_relaxed__1_relaxed.cif,-0.90460336,Rb2Tb(CuTe2)2_gen_7562_relaxed__1,4.666666666666667,2.494438257849294
CrystalLLM-with-sg,formula_Rb8Au2ClO_gen_4304_relaxed__1_relaxed.cif,0.9980507,-1.072047709004934e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb8Au2ClO_gen_4304_relaxed__1_relaxed.cif,-0.9265616,Rb8Au2ClO_gen_4304_relaxed__1,3.0,2.23606797749979
CrystalLLM-with-sg,formula_PrMn(AsO4)2_gen_8754_relaxed__1_relaxed.cif,0.0030291416,-4.798186315232405,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrMn(AsO4)2_gen_8754_relaxed__1_relaxed.cif,-2.339455,PrMn(AsO4)2_gen_8754_relaxed__1,3.4285714285714284,2.060315014550851
CrystalLLM-with-sg,formula_S_gen_11285_relaxed__1_relaxed.cif,1.0027395,-0.2199364606796918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_S_gen_11285_relaxed__1_relaxed.cif,-0.3944695,S_gen_11285_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Pt6Pb5S7_gen_9177_relaxed__1_relaxed.cif,-0.0007251166,-7.083726369781499e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt6Pb5S7_gen_9177_relaxed__1_relaxed.cif,-0.6198108,Pt6Pb5S7_gen_9177_relaxed__1,2.8823529411764706,0.831890330807703
CrystalLLM-with-sg,formula_Rb2FeHgBr6_gen_6941_relaxed__1_relaxed.cif,-0.0031593144,-8.37787795362406e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2FeHgBr6_gen_6941_relaxed__1_relaxed.cif,-1.1713619,Rb2FeHgBr6_gen_6941_relaxed__1,3.4,2.1540659228538015
CrystalLLM-with-sg,formula_Pr4Tm3Zn2_gen_1195_relaxed__1_relaxed.cif,-0.00050127506,-1.0331210273288294,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Tm3Zn2_gen_1195_relaxed__1_relaxed.cif,-0.06879222,Pr4Tm3Zn2_gen_1195_relaxed__1,3.6,2.0591260281974
CrystalLLM-with-sg,formula_Rb2SnHg2_gen_5107_relaxed__1_relaxed.cif,0.0012095645,-1.2494877538525877,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2SnHg2_gen_5107_relaxed__1_relaxed.cif,-0.29225305,Rb2SnHg2_gen_5107_relaxed__1,5.2,3.124099870362662
CrystalLLM-with-sg,formula_RbAgS2_gen_6662_relaxed__1_relaxed.cif,-0.00093830004,-4.56322973458902,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbAgS2_gen_6662_relaxed__1_relaxed.cif,-0.71627927,RbAgS2_gen_6662_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_RbTl2Pb_gen_10876_relaxed__1_relaxed.cif,0.0015040897,-0.6891741636408977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl2Pb_gen_10876_relaxed__1_relaxed.cif,-0.07639886,RbTl2Pb_gen_10876_relaxed__1,4.333333333333333,0.816496580927726
CrystalLLM-with-sg,formula_PrSmHoHg_gen_5239_relaxed__1_relaxed.cif,-0.0014995076,-0.8889955396569581,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmHoHg_gen_5239_relaxed__1_relaxed.cif,-0.20774946,PrSmHoHg_gen_5239_relaxed__1,4.75,2.8613807855648994
CrystalLLM-with-sg,formula_Rb7Ga3Br10_gen_11453_relaxed__1_relaxed.cif,0.9962121,-0.0553978775759149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb7Ga3Br10_gen_11453_relaxed__1_relaxed.cif,-1.7420493,Rb7Ga3Br10_gen_11453_relaxed__1,3.1875,1.911110606427582
CrystalLLM-with-sg,formula_Rb2Ce3TaSe8_gen_5321_relaxed__1_relaxed.cif,0.00066608563,-2.1261543540071908,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Ce3TaSe8_gen_5321_relaxed__1_relaxed.cif,0.3069268,Rb2Ce3TaSe8_gen_5321_relaxed__1,4.2,2.7495454169735036
CrystalLLM-with-sg,formula_PrYCdAu_gen_2570_relaxed__1_relaxed.cif,-0.0009340532,-0.0455086074902949,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYCdAu_gen_2570_relaxed__1_relaxed.cif,-0.5908227,PrYCdAu_gen_2570_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_PrIn2_gen_6994_relaxed__1_relaxed.cif,-2.8684735e-05,-7.842817025713923e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrIn2_gen_6994_relaxed__1_relaxed.cif,-0.4749264,PrIn2_gen_6994_relaxed__1,4.5,2.5
CrystalLLM-with-sg,formula_PrNd2(DyHo)2_gen_5382_relaxed__1_relaxed.cif,-0.0008401908,-1.553587296641001,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd2(DyHo)2_gen_5382_relaxed__1_relaxed.cif,0.44415376,PrNd2(DyHo)2_gen_5382_relaxed__1,3.2,1.469693845669907
CrystalLLM-with-sg,formula_Rb2Cd2CuH5_gen_5533_relaxed__1_relaxed.cif,0.9954876,-0.0502005851660442,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Cd2CuH5_gen_5533_relaxed__1_relaxed.cif,-0.19632599,Rb2Cd2CuH5_gen_5533_relaxed__1,2.1818181818181817,1.8497263590341642
CrystalLLM-with-sg,formula_PrSiGe_gen_973_relaxed__1_relaxed.cif,0.000186719,-0.6370234474369944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSiGe_gen_973_relaxed__1_relaxed.cif,-0.69661963,PrSiGe_gen_973_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_RbAg2WBr8_gen_2315_relaxed__1_relaxed.cif,0.99914575,-1.865449380507265,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbAg2WBr8_gen_2315_relaxed__1_relaxed.cif,-1.0395648,RbAg2WBr8_gen_2315_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-with-sg,formula_RbNa2DyI6_gen_988_relaxed__1_relaxed.cif,0.9994947,-0.470731362211533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa2DyI6_gen_988_relaxed__1_relaxed.cif,-1.454787,RbNa2DyI6_gen_988_relaxed__1,3.6666666666666665,1.2472191289246473
CrystalLLM-with-sg,formula_RbZnCoCl6_gen_5408_relaxed__1_relaxed.cif,0.99738014,-2.435351134428256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbZnCoCl6_gen_5408_relaxed__1_relaxed.cif,-1.4289052,RbZnCoCl6_gen_5408_relaxed__1,4.0,3.265986323710904
CrystalLLM-with-sg,formula_Pr3ScTl2_gen_8817_relaxed__1_relaxed.cif,-0.0010131896,-2.0521478058365568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3ScTl2_gen_8817_relaxed__1_relaxed.cif,0.32398814,Pr3ScTl2_gen_8817_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_PrSm5_gen_7587_relaxed__1_relaxed.cif,-0.0007133819,-2.868073080798385,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSm5_gen_7587_relaxed__1_relaxed.cif,0.3205236,PrSm5_gen_7587_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sc2Al2H_gen_8243_relaxed__1_relaxed.cif,0.00032634288,-6.095402563569187,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Al2H_gen_8243_relaxed__1_relaxed.cif,0.19406432,Sc2Al2H_gen_8243_relaxed__1,4.0,1.7888543819998317
CrystalLLM-with-sg,formula_PrErZn4_gen_4968_relaxed__1_relaxed.cif,-0.0017284825,-1.1706649556814205e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrErZn4_gen_4968_relaxed__1_relaxed.cif,-0.32084125,PrErZn4_gen_4968_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr3Se5_gen_10093_relaxed__1_relaxed.cif,0.9992914,-8.356413574282115e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Se5_gen_10093_relaxed__1_relaxed.cif,-1.9956826,Pr3Se5_gen_10093_relaxed__1,4.25,1.1989578808281798
CrystalLLM-with-sg,formula_RhF3_gen_6171_relaxed__1_relaxed.cif,1.0006567,-3.3614100169927337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RhF3_gen_6171_relaxed__1_relaxed.cif,-1.1855494,RhF3_gen_6171_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_PrSm3P4_gen_8988_relaxed__1_relaxed.cif,-0.00058671087,-0.6579173901269557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSm3P4_gen_8988_relaxed__1_relaxed.cif,-1.0138241,PrSm3P4_gen_8988_relaxed__1,6.5,1.6583123951777
CrystalLLM-with-sg,formula_Pr7As2Se3_gen_11212_relaxed__1_relaxed.cif,0.0368877,-0.726532577783633,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr7As2Se3_gen_11212_relaxed__1_relaxed.cif,-1.9213217,Pr7As2Se3_gen_11212_relaxed__1,4.666666666666667,0.7453559924999298
CrystalLLM-with-sg,formula_PrDy2Er2Tm7_gen_991_relaxed__1_relaxed.cif,-0.0009906776,-0.9399953642286496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy2Er2Tm7_gen_991_relaxed__1_relaxed.cif,0.0936766,PrDy2Er2Tm7_gen_991_relaxed__1,5.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_ReIr2Rh_gen_7805_relaxed__1_relaxed.cif,-0.002221845,-5.868736444893665e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReIr2Rh_gen_7805_relaxed__1_relaxed.cif,-0.12747483,ReIr2Rh_gen_7805_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb2Li2AsSe_gen_3439_relaxed__1_relaxed.cif,-0.0006084852,-4.68273649483185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Li2AsSe_gen_3439_relaxed__1_relaxed.cif,-0.90416515,Rb2Li2AsSe_gen_3439_relaxed__1,1.6666666666666667,1.4907119849998596
CrystalLLM-with-sg,formula_Pr3Sb_gen_7116_relaxed__1_relaxed.cif,-0.0009098612,-5.9526527855162894e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Sb_gen_7116_relaxed__1_relaxed.cif,-0.63291615,Pr3Sb_gen_7116_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_PrHo3Zn2_gen_3294_relaxed__1_relaxed.cif,-0.0014440343,-8.136444109229972e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHo3Zn2_gen_3294_relaxed__1_relaxed.cif,-0.21114935,PrHo3Zn2_gen_3294_relaxed__1,7.333333333333333,2.748737083745107
CrystalLLM-with-sg,formula_RbMn(ZnCl4)2_gen_5930_relaxed__1_relaxed.cif,0.9996978,-0.3335201811398945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMn(ZnCl4)2_gen_5930_relaxed__1_relaxed.cif,-1.6360271,RbMn(ZnCl4)2_gen_5930_relaxed__1,2.5833333333333335,1.4976833963009524
CrystalLLM-with-sg,formula_Rb2MnTlF2_gen_8435_relaxed__1_relaxed.cif,0.00021034479,-2.107283266160516,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2MnTlF2_gen_8435_relaxed__1_relaxed.cif,-2.5427523,Rb2MnTlF2_gen_8435_relaxed__1,2.125,1.4523687548277813
CrystalLLM-with-sg,formula_Sc2Be2ZnRh5_gen_3003_relaxed__1_relaxed.cif,-0.0018232949,-3.4603281075419785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Be2ZnRh5_gen_3003_relaxed__1_relaxed.cif,-0.7351502,Sc2Be2ZnRh5_gen_3003_relaxed__1,6.2,4.534313619501853
CrystalLLM-with-sg,formula_PrDy6Y_gen_5469_relaxed__1_relaxed.cif,-0.0010183565,-2.9467078658234844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy6Y_gen_5469_relaxed__1_relaxed.cif,0.032746494,PrDy6Y_gen_5469_relaxed__1,8.25,3.152380053229623
CrystalLLM-with-sg,formula_Rb2AuI4_gen_294_relaxed__1_relaxed.cif,-0.00083772466,-1.2927225081923777,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2AuI4_gen_294_relaxed__1_relaxed.cif,-0.313505,Rb2AuI4_gen_294_relaxed__1,5.714285714285714,2.602981022612657
CrystalLLM-with-sg,formula_RbGaGeAu2_gen_10305_relaxed__1_relaxed.cif,-0.0010746121,-1.575154788321206,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbGaGeAu2_gen_10305_relaxed__1_relaxed.cif,-0.25305924,RbGaGeAu2_gen_10305_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_RbHF2_gen_1121_relaxed__1_relaxed.cif,1.0016081,-5.652084872832943,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHF2_gen_1121_relaxed__1_relaxed.cif,-0.580512,RbHF2_gen_1121_relaxed__1,1.2,0.4
CrystalLLM-with-sg,formula_Rb2NbTl2O6_gen_11245_relaxed__1_relaxed.cif,-0.0005442016,-4.233588615333655,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2NbTl2O6_gen_11245_relaxed__1_relaxed.cif,-1.558425,Rb2NbTl2O6_gen_11245_relaxed__1,2.2857142857142856,0.4517539514526257
CrystalLLM-with-sg,formula_PrSm2Cd_gen_6509_relaxed__1_relaxed.cif,-0.00089185685,-0.2905124119582613,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSm2Cd_gen_6509_relaxed__1_relaxed.cif,-0.15642565,PrSm2Cd_gen_6509_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_RbNaMnH6_gen_9593_relaxed__1_relaxed.cif,0.99902165,-3.1403555735130086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNaMnH6_gen_9593_relaxed__1_relaxed.cif,-0.035992384,RbNaMnH6_gen_9593_relaxed__1,1.6666666666666667,1.1055415967851332
CrystalLLM-with-sg,formula_RbNaLa2Cl8_gen_1922_relaxed__1_relaxed.cif,0.9991324,-0.062604784239465,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNaLa2Cl8_gen_1922_relaxed__1_relaxed.cif,-2.4488466,RbNaLa2Cl8_gen_1922_relaxed__1,3.4285714285714284,1.9166296949998196
CrystalLLM-with-sg,formula_Sc2AsBr2_gen_10445_relaxed__1_relaxed.cif,1.0009071,-7.605272586288086e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2AsBr2_gen_10445_relaxed__1_relaxed.cif,-1.7772695,Sc2AsBr2_gen_10445_relaxed__1,4.8,1.469693845669907
CrystalLLM-with-sg,formula_Rb2(HgTe)3_gen_2727_relaxed__1_relaxed.cif,0.998364,-0.5980592255274008,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2(HgTe)3_gen_2727_relaxed__1_relaxed.cif,-0.5324137,Rb2(HgTe)3_gen_2727_relaxed__1,4.5,2.8722813232690143
CrystalLLM-with-sg,formula_PrNd2Tm_gen_11866_relaxed__1_relaxed.cif,-0.0004984103,-6.401046353838208e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd2Tm_gen_11866_relaxed__1_relaxed.cif,0.034386903,PrNd2Tm_gen_11866_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_Rb2CeYTe4_gen_7939_relaxed__1_relaxed.cif,0.9965694,-1.216857085301814,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CeYTe4_gen_7939_relaxed__1_relaxed.cif,-1.6972239,Rb2CeYTe4_gen_7939_relaxed__1,2.75,1.6393596310755
CrystalLLM-with-sg,formula_Pr4Sm5Er3_gen_194_relaxed__1_relaxed.cif,-0.0008341819,-0.2218168098276233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Sm5Er3_gen_194_relaxed__1_relaxed.cif,0.01994069,Pr4Sm5Er3_gen_194_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb3Ce4YS8_gen_10815_relaxed__1_relaxed.cif,0.99805915,-1.3141385329549092e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Ce4YS8_gen_10815_relaxed__1_relaxed.cif,-2.2022452,Rb3Ce4YS8_gen_10815_relaxed__1,4.25,1.0897247358851685
CrystalLLM-with-sg,formula_PrSiRhS_gen_4490_relaxed__1_relaxed.cif,0.0005286671,-2.6964986394629835,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSiRhS_gen_4490_relaxed__1_relaxed.cif,-1.0912892,PrSiRhS_gen_4490_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_Pr5Ho2Tm5_gen_6034_relaxed__1_relaxed.cif,-0.00093461946,-0.0280953369032912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Ho2Tm5_gen_6034_relaxed__1_relaxed.cif,0.019507095,Pr5Ho2Tm5_gen_6034_relaxed__1,10.5,1.5
CrystalLLM-with-sg,formula_Rb5HgIO2_gen_6722_relaxed__1_relaxed.cif,-0.0018780977,-10.03279565786556,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5HgIO2_gen_6722_relaxed__1_relaxed.cif,-1.2724837,Rb5HgIO2_gen_6722_relaxed__1,5.5,3.122498999199199
CrystalLLM-with-sg,formula_Rb3Ag2Br7_gen_2641_relaxed__1_relaxed.cif,0.9982679,-0.3600501877022689,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Ag2Br7_gen_2641_relaxed__1_relaxed.cif,-0.8825648,Rb3Ag2Br7_gen_2641_relaxed__1,1.75,1.299038105676658
CrystalLLM-with-sg,formula_Sc2ZnIn_gen_11037_relaxed__1_relaxed.cif,-0.0017988272,-7.424505546596684e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2ZnIn_gen_11037_relaxed__1_relaxed.cif,-0.41320345,Sc2ZnIn_gen_11037_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_PrPd3Rh_gen_7127_relaxed__1_relaxed.cif,-0.0004157424,-1.7617506774641738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrPd3Rh_gen_7127_relaxed__1_relaxed.cif,-0.44644228,PrPd3Rh_gen_7127_relaxed__1,5.2,1.9390719429665317
CrystalLLM-with-sg,formula_Rb4Hg3Te2_gen_5165_relaxed__1_relaxed.cif,0.9957454,-0.5549617154248336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Hg3Te2_gen_5165_relaxed__1_relaxed.cif,-0.6719904,Rb4Hg3Te2_gen_5165_relaxed__1,5.111111111111111,0.9938079899999065
CrystalLLM-with-sg,formula_RbNa3(HgBr6)2_gen_3882_relaxed__1_relaxed.cif,0.99811566,-0.0605482757861807,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa3(HgBr6)2_gen_3882_relaxed__1_relaxed.cif,-1.3620267,RbNa3(HgBr6)2_gen_3882_relaxed__1,2.7222222222222223,1.520436909267112
CrystalLLM-with-sg,formula_Rb3La(PrS3)2_gen_9278_relaxed__1_relaxed.cif,1.0004007,-7.068763984477214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3La(PrS3)2_gen_9278_relaxed__1_relaxed.cif,-1.264504,Rb3La(PrS3)2_gen_9278_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_RbInAu_gen_2499_relaxed__1_relaxed.cif,-0.00029283762,-0.0267004901887712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbInAu_gen_2499_relaxed__1_relaxed.cif,-0.29354492,RbInAu_gen_2499_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr4AgHgAu2_gen_1954_relaxed__1_relaxed.cif,-0.0013919845,-0.5616251827574136,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4AgHgAu2_gen_1954_relaxed__1_relaxed.cif,-0.3885461,Pr4AgHgAu2_gen_1954_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_RbCo2HBr8_gen_3979_relaxed__1_relaxed.cif,0.99668515,-0.7431991171086103,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCo2HBr8_gen_3979_relaxed__1_relaxed.cif,-0.55565083,RbCo2HBr8_gen_3979_relaxed__1,1.8666666666666667,0.618241233033047
CrystalLLM-with-sg,formula_Rb_gen_888_relaxed__1_relaxed.cif,-0.0041592866,-0.3112938820385013,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb_gen_888_relaxed__1_relaxed.cif,4.3925095,Rb_gen_888_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Rb3Na2AgBr6_gen_5357_relaxed__1_relaxed.cif,0.99839175,-0.0645390324619456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Na2AgBr6_gen_5357_relaxed__1_relaxed.cif,-1.5005354,Rb3Na2AgBr6_gen_5357_relaxed__1,3.0833333333333335,1.8911342863183696
CrystalLLM-with-sg,formula_PrErHgPd_gen_2390_relaxed__1_relaxed.cif,-0.00093345344,-1.5464885546618383,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrErHgPd_gen_2390_relaxed__1_relaxed.cif,-0.61647105,PrErHgPd_gen_2390_relaxed__1,4.25,1.479019945774904
CrystalLLM-with-sg,formula_PrYZnCo_gen_6699_relaxed__1_relaxed.cif,-0.0018014647,-1.5555939206788223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYZnCo_gen_6699_relaxed__1_relaxed.cif,-0.22761852,PrYZnCo_gen_6699_relaxed__1,2.75,1.299038105676658
CrystalLLM-with-sg,formula_ReTe2_gen_6099_relaxed__1_relaxed.cif,0.99884105,-1.1430256335684409e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReTe2_gen_6099_relaxed__1_relaxed.cif,-0.1189459,ReTe2_gen_6099_relaxed__1,2.6666666666666665,0.7453559924999298
CrystalLLM-with-sg,formula_SO3_gen_11049_relaxed__1_relaxed.cif,-0.0011353642,-9.158960092845966,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SO3_gen_11049_relaxed__1_relaxed.cif,-0.62169343,SO3_gen_11049_relaxed__1,1.0,0.0
CrystalLLM-with-sg,formula_RbBe2CoF8_gen_2104_relaxed__1_relaxed.cif,1.0044142,-4.13582285715945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbBe2CoF8_gen_2104_relaxed__1_relaxed.cif,-0.9455451,RbBe2CoF8_gen_2104_relaxed__1,4.5,5.267826876426369
CrystalLLM-with-sg,formula_Rb2GaSn2_gen_2902_relaxed__1_relaxed.cif,0.0023050532,-7.734947649427859e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2GaSn2_gen_2902_relaxed__1_relaxed.cif,-0.22575036,Rb2GaSn2_gen_2902_relaxed__1,3.25,0.4330127018922193
CrystalLLM-with-sg,formula_Rb2La(AgTe2)2_gen_3726_relaxed__1_relaxed.cif,0.000101137906,-0.6088030817628646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2La(AgTe2)2_gen_3726_relaxed__1_relaxed.cif,-0.5903908,Rb2La(AgTe2)2_gen_3726_relaxed__1,3.0,1.0
CrystalLLM-with-sg,formula_Pr6GeAsCl4_gen_3170_relaxed__1_relaxed.cif,0.41990104,-3.571984941076793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6GeAsCl4_gen_3170_relaxed__1_relaxed.cif,-1.540804,Pr6GeAsCl4_gen_3170_relaxed__1,3.4285714285714284,1.2936264483053452
CrystalLLM-with-sg,formula_Rb3AgGe2I9_gen_4374_relaxed__1_relaxed.cif,0.9999422,-0.857961719215562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3AgGe2I9_gen_4374_relaxed__1_relaxed.cif,-0.6795963,Rb3AgGe2I9_gen_4374_relaxed__1,3.3636363636363638,2.10076727423479
CrystalLLM-with-sg,formula_Pr6CuOs2Cl3_gen_3120_relaxed__1_relaxed.cif,0.0015435554,-1.2614781735396323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6CuOs2Cl3_gen_3120_relaxed__1_relaxed.cif,-1.086361,Pr6CuOs2Cl3_gen_3120_relaxed__1,4.3076923076923075,0.46153846153846156
CrystalLLM-with-sg,formula_PrNd2SmCo2_gen_221_relaxed__1_relaxed.cif,-0.0012157112,-0.1191906898392441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd2SmCo2_gen_221_relaxed__1_relaxed.cif,-0.04702717,PrNd2SmCo2_gen_221_relaxed__1,2.1818181818181817,1.113404428537808
CrystalLLM-with-sg,formula_RbNa3Au4_gen_895_relaxed__1_relaxed.cif,-0.0011496842,-1.303243299593568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa3Au4_gen_895_relaxed__1_relaxed.cif,-0.3643369,RbNa3Au4_gen_895_relaxed__1,6.0,1.6583123951777
CrystalLLM-with-sg,formula_Sc2PbCl2_gen_8171_relaxed__1_relaxed.cif,0.00043215603,-1.067678306479941,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2PbCl2_gen_8171_relaxed__1_relaxed.cif,-1.8777707,Sc2PbCl2_gen_8171_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Sc2Cu9Si_gen_2195_relaxed__1_relaxed.cif,-0.0008026138,-3.933420360866462,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Cu9Si_gen_2195_relaxed__1_relaxed.cif,-0.5281349,Sc2Cu9Si_gen_2195_relaxed__1,6.375,3.276335605520289
CrystalLLM-with-sg,formula_PrTm5_gen_6128_relaxed__1_relaxed.cif,-0.0008513965,-2.1547175178907425,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTm5_gen_6128_relaxed__1_relaxed.cif,0.043649778,PrTm5_gen_6128_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_PrNd(HoHg)4_gen_9490_relaxed__1_relaxed.cif,-0.0012596771,-0.683646931888663,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd(HoHg)4_gen_9490_relaxed__1_relaxed.cif,-0.37812614,PrNd(HoHg)4_gen_9490_relaxed__1,5.625,2.4462982238476156
CrystalLLM-with-sg,formula_RhW3_gen_7293_relaxed__1_relaxed.cif,0.00062233955,-4.129097417691735,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RhW3_gen_7293_relaxed__1_relaxed.cif,1.5852376,RhW3_gen_7293_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Rb3(ZnSe2)2_gen_9894_relaxed__1_relaxed.cif,1.000369,-2.204564874064349,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3(ZnSe2)2_gen_9894_relaxed__1_relaxed.cif,-0.90084434,Rb3(ZnSe2)2_gen_9894_relaxed__1,3.5,1.6583123951777
CrystalLLM-with-sg,formula_Pr5RhCl2_gen_8529_relaxed__1_relaxed.cif,0.0010575317,-1.1687742742865337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5RhCl2_gen_8529_relaxed__1_relaxed.cif,-1.4498271,Pr5RhCl2_gen_8529_relaxed__1,5.1875,0.8076779989575054
CrystalLLM-with-sg,formula_Pr4PCSe2_gen_646_relaxed__1_relaxed.cif,3.668666e-05,-8.706630561254363,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4PCSe2_gen_646_relaxed__1_relaxed.cif,-1.3527149,Pr4PCSe2_gen_646_relaxed__1,2.2222222222222223,1.547598697464902
CrystalLLM-with-sg,formula_Rb2CaSnBr6_gen_389_relaxed__1_relaxed.cif,0.9968847,-0.9964483255837472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CaSnBr6_gen_389_relaxed__1_relaxed.cif,-1.7457771,Rb2CaSnBr6_gen_389_relaxed__1,3.0,1.5491933384829668
CrystalLLM-with-sg,formula_Pr4SiGeSe2_gen_7184_relaxed__1_relaxed.cif,-0.00027740747,-3.531446452156297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4SiGeSe2_gen_7184_relaxed__1_relaxed.cif,-1.4106945,Pr4SiGeSe2_gen_7184_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Pr6Bi3Sb2Te_gen_9676_relaxed__1_relaxed.cif,0.9996804,-2.3328626852560346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Bi3Sb2Te_gen_9676_relaxed__1_relaxed.cif,-1.0735317,Pr6Bi3Sb2Te_gen_9676_relaxed__1,3.4285714285714284,1.1780301787479033
CrystalLLM-with-sg,formula_SbPt5_gen_8477_relaxed__1_relaxed.cif,-0.0010750331,-7.132589437361481e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbPt5_gen_8477_relaxed__1_relaxed.cif,-0.1316163,SbPt5_gen_8477_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbTlO2_gen_9157_relaxed__1_relaxed.cif,0.9999893,-4.687113040427227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTlO2_gen_9157_relaxed__1_relaxed.cif,-1.1081953,RbTlO2_gen_9157_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Rb3AsAu2_gen_6351_relaxed__1_relaxed.cif,-0.0018845834,-0.4829518378792257,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3AsAu2_gen_6351_relaxed__1_relaxed.cif,-0.384153,Rb3AsAu2_gen_6351_relaxed__1,3.0,1.5275252316519468
CrystalLLM-with-sg,formula_Rb3Bi2O5_gen_8894_relaxed__1_relaxed.cif,1.000101,-0.6028342593685233,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Bi2O5_gen_8894_relaxed__1_relaxed.cif,-1.5076869,Rb3Bi2O5_gen_8894_relaxed__1,2.611111111111111,1.6712898840545913
CrystalLLM-with-sg,formula_RbMgSi5HO12_gen_78_relaxed__1_relaxed.cif,0.9991591,-0.8058675548247978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMgSi5HO12_gen_78_relaxed__1_relaxed.cif,-2.0037563,RbMgSi5HO12_gen_78_relaxed__1,2.0,1.1832159566199232
CrystalLLM-with-sg,formula_Pr8HgTe4As3_gen_7360_relaxed__1_relaxed.cif,-0.00012135878,-0.6272244007382796,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8HgTe4As3_gen_7360_relaxed__1_relaxed.cif,-1.4910811,Pr8HgTe4As3_gen_7360_relaxed__1,4.125,1.0532687216470449
CrystalLLM-with-sg,formula_Pr5(HgIr)2_gen_11117_relaxed__1_relaxed.cif,0.00018075854,-1.0295044928152697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5(HgIr)2_gen_11117_relaxed__1_relaxed.cif,-0.5057471,Pr5(HgIr)2_gen_11117_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_RbFeO2_gen_4277_relaxed__1_relaxed.cif,-0.00012082234,-3.180423637608794,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbFeO2_gen_4277_relaxed__1_relaxed.cif,0.19775707,RbFeO2_gen_4277_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_RbLiTiS3_gen_5454_relaxed__1_relaxed.cif,0.99899566,-5.543933767637619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiTiS3_gen_5454_relaxed__1_relaxed.cif,-1.444658,RbLiTiS3_gen_5454_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_RbEu5_gen_1978_relaxed__1_relaxed.cif,-0.0028262734,-0.1054281533687027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbEu5_gen_1978_relaxed__1_relaxed.cif,0.013602838,RbEu5_gen_1978_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_Pr3Nd2Sm6In_gen_605_relaxed__1_relaxed.cif,-0.00023926795,-2.055468494804998,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Nd2Sm6In_gen_605_relaxed__1_relaxed.cif,0.71799374,Pr3Nd2Sm6In_gen_605_relaxed__1,4.0,1.0
CrystalLLM-with-sg,formula_RbErPt2_gen_6683_relaxed__1_relaxed.cif,-0.0021244697,-1.9210653088892016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbErPt2_gen_6683_relaxed__1_relaxed.cif,-0.37188625,RbErPt2_gen_6683_relaxed__1,4.0,2.449489742783178
CrystalLLM-with-sg,formula_RbErS2_gen_8260_relaxed__1_relaxed.cif,0.0006719008,-2.862464191577504,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbErS2_gen_8260_relaxed__1_relaxed.cif,-0.9623618,RbErS2_gen_8260_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_PrErHg6_gen_5895_relaxed__1_relaxed.cif,-0.0018374734,-0.9806921896807272,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrErHg6_gen_5895_relaxed__1_relaxed.cif,-0.34953088,PrErHg6_gen_5895_relaxed__1,7.714285714285714,2.3733211036908783
CrystalLLM-with-sg,formula_Rb4Bi3Br13_gen_3959_relaxed__1_relaxed.cif,0.9966675,-0.0246800788224977,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Bi3Br13_gen_3959_relaxed__1_relaxed.cif,-1.4706262,Rb4Bi3Br13_gen_3959_relaxed__1,2.5625,1.4986973510352248
CrystalLLM-with-sg,formula_RbMn2O3_gen_11985_relaxed__1_relaxed.cif,-0.0006204173,-6.779424105600649,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMn2O3_gen_11985_relaxed__1_relaxed.cif,-1.860404,RbMn2O3_gen_11985_relaxed__1,4.0,1.0
CrystalLLM-with-sg,formula_Rb3Y2MnTe6_gen_5808_relaxed__1_relaxed.cif,-0.001008343,-1.425371925454508,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Y2MnTe6_gen_5808_relaxed__1_relaxed.cif,-0.3016847,Rb3Y2MnTe6_gen_5808_relaxed__1,5.555555555555555,2.629368792488718
CrystalLLM-with-sg,formula_Pr3Nd11(ScIn)2_gen_11188_relaxed__1_relaxed.cif,0.0002554506,-0.3827482742446163,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Nd11(ScIn)2_gen_11188_relaxed__1_relaxed.cif,-0.40020615,Pr3Nd11(ScIn)2_gen_11188_relaxed__1,5.8,1.8867962264113207
CrystalLLM-with-sg,formula_Rb2MgZn3F14_gen_7933_relaxed__1_relaxed.cif,0.99975455,-4.909881372587945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2MgZn3F14_gen_7933_relaxed__1_relaxed.cif,-2.6370394,Rb2MgZn3F14_gen_7933_relaxed__1,2.4444444444444446,1.3425606637327303
CrystalLLM-with-sg,formula_Sc2TaNb_gen_4208_relaxed__1_relaxed.cif,0.0013534576,-0.8932302872610176,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2TaNb_gen_4208_relaxed__1_relaxed.cif,0.031954378,Sc2TaNb_gen_4208_relaxed__1,5.0,0.0
CrystalLLM-with-sg,formula_PtSe3F4_gen_2159_relaxed__1_relaxed.cif,0.9985523,-0.5545530769424692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PtSe3F4_gen_2159_relaxed__1_relaxed.cif,-1.6183251,PtSe3F4_gen_2159_relaxed__1,1.4375,0.8637671850678283
CrystalLLM-with-sg,formula_Rb2TbErO4_gen_6884_relaxed__1_relaxed.cif,-0.00046034157,-5.752039318923402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TbErO4_gen_6884_relaxed__1_relaxed.cif,-3.3375463,Rb2TbErO4_gen_6884_relaxed__1,3.0,0.8660254037844386
CrystalLLM-with-sg,formula_Rb2Sn2HgS6_gen_2048_relaxed__1_relaxed.cif,0.9990908,-0.0143096508532017,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Sn2HgS6_gen_2048_relaxed__1_relaxed.cif,-0.90670514,Rb2Sn2HgS6_gen_2048_relaxed__1,2.3636363636363638,1.8719327529067276
CrystalLLM-with-sg,formula_PrNdGa3_gen_1078_relaxed__1_relaxed.cif,-0.0004711263,-1.5068786650569372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdGa3_gen_1078_relaxed__1_relaxed.cif,-0.6526704,PrNdGa3_gen_1078_relaxed__1,3.4,2.8
CrystalLLM-with-sg,formula_RbBa2InAs2_gen_2648_relaxed__1_relaxed.cif,0.0012616366,-1.2681738092529102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbBa2InAs2_gen_2648_relaxed__1_relaxed.cif,-0.8080007,RbBa2InAs2_gen_2648_relaxed__1,2.1538461538461537,1.4595127662315597
CrystalLLM-with-sg,formula_PrSmAlSn_gen_143_relaxed__1_relaxed.cif,0.0012289435,-1.6612481229406808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmAlSn_gen_143_relaxed__1_relaxed.cif,-0.5045339,PrSmAlSn_gen_143_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_Rb3Li2Ag4F9_gen_11079_relaxed__1_relaxed.cif,1.0002484,-0.2534118007675039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Li2Ag4F9_gen_11079_relaxed__1_relaxed.cif,-2.6583157,Rb3Li2Ag4F9_gen_11079_relaxed__1,2.8333333333333335,1.8027756377319946
CrystalLLM-with-sg,formula_RbLiMnTe2_gen_100_relaxed__1_relaxed.cif,0.0005639829,-0.1189247574722544,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiMnTe2_gen_100_relaxed__1_relaxed.cif,-0.7706014,RbLiMnTe2_gen_100_relaxed__1,4.2,2.039607805437114
CrystalLLM-with-sg,formula_Pr3MgCu8_gen_9385_relaxed__1_relaxed.cif,0.0004211925,-2.598188354693169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3MgCu8_gen_9385_relaxed__1_relaxed.cif,-0.09604972,Pr3MgCu8_gen_9385_relaxed__1,4.5,0.8660254037844386
CrystalLLM-with-sg,formula_Rb5NaCd2F12_gen_2063_relaxed__1_relaxed.cif,1.0001835,-2.402319375890756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5NaCd2F12_gen_2063_relaxed__1_relaxed.cif,-2.5824218,Rb5NaCd2F12_gen_2063_relaxed__1,3.466666666666667,1.2578641509408808
CrystalLLM-with-sg,formula_RbCuTeBr7_gen_8000_relaxed__1_relaxed.cif,0.99805427,-0.1647549524936415,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCuTeBr7_gen_8000_relaxed__1_relaxed.cif,-1.0797467,RbCuTeBr7_gen_8000_relaxed__1,1.8571428571428572,0.9897433186107869
CrystalLLM-with-sg,formula_Rb3Li2MnF9_gen_11100_relaxed__1_relaxed.cif,0.99987197,-2.7634603245981254e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Li2MnF9_gen_11100_relaxed__1_relaxed.cif,-2.982345,Rb3Li2MnF9_gen_11100_relaxed__1,4.133333333333334,4.455209185760967
CrystalLLM-with-sg,formula_Pr5CdCu_gen_260_relaxed__1_relaxed.cif,-0.0006718263,-0.4523634587387688,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5CdCu_gen_260_relaxed__1_relaxed.cif,-0.24604878,Pr5CdCu_gen_260_relaxed__1,2.9375,1.818954026356906
CrystalLLM-with-sg,formula_Sc(CoIr)2_gen_8626_relaxed__1_relaxed.cif,-0.0010313578,-2.763169540130679,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc(CoIr)2_gen_8626_relaxed__1_relaxed.cif,-0.5809323,Sc(CoIr)2_gen_8626_relaxed__1,6.8,1.2489995996796797
CrystalLLM-with-sg,formula_RePt2_gen_3098_relaxed__1_relaxed.cif,-0.002629593,-3.392242563808526,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RePt2_gen_3098_relaxed__1_relaxed.cif,0.44305196,RePt2_gen_3098_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr3NdSi2_gen_10893_relaxed__1_relaxed.cif,4.425645e-05,-4.0487797274172696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3NdSi2_gen_10893_relaxed__1_relaxed.cif,-0.5173673,Pr3NdSi2_gen_10893_relaxed__1,5.0,0.816496580927726
CrystalLLM-with-sg,formula_RbSb2Au3_gen_2781_relaxed__1_relaxed.cif,0.00056218356,-0.0325117141253793,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSb2Au3_gen_2781_relaxed__1_relaxed.cif,-0.32247376,RbSb2Au3_gen_2781_relaxed__1,4.5,1.5545631755148024
CrystalLLM-with-sg,formula_ReNi2Ir_gen_7304_relaxed__1_relaxed.cif,-0.0012793392,-1.6251927531791237,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReNi2Ir_gen_7304_relaxed__1_relaxed.cif,0.5008863,ReNi2Ir_gen_7304_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbPBrCl6_gen_2416_relaxed__1_relaxed.cif,0.99975526,-0.419199984977074,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbPBrCl6_gen_2416_relaxed__1_relaxed.cif,-1.2852911,RbPBrCl6_gen_2416_relaxed__1,1.375,0.6959705453537527
CrystalLLM-with-sg,formula_Pr3Cu2Ag2S7_gen_4440_relaxed__1_relaxed.cif,1.0013753,-0.0347474728139071,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Cu2Ag2S7_gen_4440_relaxed__1_relaxed.cif,-1.4114913,Pr3Cu2Ag2S7_gen_4440_relaxed__1,2.5714285714285716,1.7202277969703277
CrystalLLM-with-sg,formula_Pr3Dy4Ho_gen_11425_relaxed__1_relaxed.cif,-0.0008041747,-0.3958136765707467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Dy4Ho_gen_11425_relaxed__1_relaxed.cif,0.019474,Pr3Dy4Ho_gen_11425_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_PrDy(Cu2Pd)2_gen_4741_relaxed__1_relaxed.cif,-0.00044868514,-2.793787809921788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy(Cu2Pd)2_gen_4741_relaxed__1_relaxed.cif,-0.28256685,PrDy(Cu2Pd)2_gen_4741_relaxed__1,5.5,1.5811388300841898
CrystalLLM-with-sg,formula_Sc2HgRuC_gen_930_relaxed__1_relaxed.cif,-0.001825355,-5.008055615849641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2HgRuC_gen_930_relaxed__1_relaxed.cif,-0.7048769,Sc2HgRuC_gen_930_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_SbPbF4_gen_11768_relaxed__1_relaxed.cif,5.32642e-05,-3.1218070268835376,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbPbF4_gen_11768_relaxed__1_relaxed.cif,-1.7682657,SbPbF4_gen_11768_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_SbSe_gen_4398_relaxed__1_relaxed.cif,-0.01573553,-0.2054054528471719,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbSe_gen_4398_relaxed__1_relaxed.cif,0.12254429,SbSe_gen_4398_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb2MnSnTe4_gen_5262_relaxed__1_relaxed.cif,0.98851025,-1.0269513168373594,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2MnSnTe4_gen_5262_relaxed__1_relaxed.cif,-0.57517445,Rb2MnSnTe4_gen_5262_relaxed__1,2.8,0.7483314773547883
CrystalLLM-with-sg,formula_Pr4Pt(RhO4)3_gen_93_relaxed__1_relaxed.cif,1.0014296,-3.753118867348682,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Pt(RhO4)3_gen_93_relaxed__1_relaxed.cif,-2.0818536,Pr4Pt(RhO4)3_gen_93_relaxed__1,2.8181818181818183,1.465865045145191
CrystalLLM-with-sg,formula_PrDy4Sc_gen_8043_relaxed__1_relaxed.cif,-0.00014717504,-0.0365306889322564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy4Sc_gen_8043_relaxed__1_relaxed.cif,-0.3751381,PrDy4Sc_gen_8043_relaxed__1,4.25,2.203217344400381
CrystalLLM-with-sg,formula_Rb2CO4_gen_8789_relaxed__1_relaxed.cif,0.9999951,-3.9165861758592433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CO4_gen_8789_relaxed__1_relaxed.cif,-2.036972,Rb2CO4_gen_8789_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Rb3HfI6_gen_8614_relaxed__1_relaxed.cif,0.99383545,-1.831264010328404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3HfI6_gen_8614_relaxed__1_relaxed.cif,-1.3570075,Rb3HfI6_gen_8614_relaxed__1,3.3333333333333335,1.5986105077709065
CrystalLLM-with-sg,formula_Pr5GaCu2_gen_7528_relaxed__1_relaxed.cif,-0.0010169037,-2.581874381657641,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5GaCu2_gen_7528_relaxed__1_relaxed.cif,-0.21523236,Pr5GaCu2_gen_7528_relaxed__1,3.2,2.4
CrystalLLM-with-sg,formula_Pr3Nd4TmS8_gen_3134_relaxed__1_relaxed.cif,1.0025225,-3.925066810625653,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Nd4TmS8_gen_3134_relaxed__1_relaxed.cif,-1.8557261,Pr3Nd4TmS8_gen_3134_relaxed__1,3.6666666666666665,3.8151743807531995
CrystalLLM-with-sg,formula_Pr8H3C4O_gen_7062_relaxed__1_relaxed.cif,0.002027005,-19.602639247025763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8H3C4O_gen_7062_relaxed__1_relaxed.cif,-0.62824774,Pr8H3C4O_gen_7062_relaxed__1,3.0,3.774917217635375
CrystalLLM-with-sg,formula_Pr4Ga3Sn_gen_9347_relaxed__1_relaxed.cif,-3.3594668e-05,-1.2335075514575156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Ga3Sn_gen_9347_relaxed__1_relaxed.cif,-0.63767713,Pr4Ga3Sn_gen_9347_relaxed__1,6.0,2.8284271247461903
CrystalLLM-with-sg,formula_PrNdCo_gen_8116_relaxed__1_relaxed.cif,-0.000864394,-4.9425818324039154e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdCo_gen_8116_relaxed__1_relaxed.cif,-0.016649112,PrNdCo_gen_8116_relaxed__1,2.3333333333333335,0.4714045207910317
CrystalLLM-with-sg,formula_Sc2PbI2_gen_9784_relaxed__1_relaxed.cif,-0.0009884834,-2.1128228020999296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2PbI2_gen_9784_relaxed__1_relaxed.cif,-0.52100456,Sc2PbI2_gen_9784_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pt2PbAu_gen_8458_relaxed__1_relaxed.cif,0.0010198727,-0.7030188115819693,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt2PbAu_gen_8458_relaxed__1_relaxed.cif,0.0047993064,Pt2PbAu_gen_8458_relaxed__1,10.0,0.0
CrystalLLM-with-sg,formula_ReO5_gen_2747_relaxed__1_relaxed.cif,-0.0003756918,-5.759116796434954,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReO5_gen_2747_relaxed__1_relaxed.cif,-2.0851948,ReO5_gen_2747_relaxed__1,1.6,0.8
CrystalLLM-with-sg,formula_Pr3Mg2Tl3_gen_3313_relaxed__1_relaxed.cif,7.657707e-05,-0.8564516246230734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Mg2Tl3_gen_3313_relaxed__1_relaxed.cif,-0.18078418,Pr3Mg2Tl3_gen_3313_relaxed__1,3.8,0.7483314773547882
CrystalLLM-with-sg,formula_Pr4SmDy5Er2_gen_3368_relaxed__1_relaxed.cif,-0.00096618757,-0.3786678672327095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4SmDy5Er2_gen_3368_relaxed__1_relaxed.cif,0.020554483,Pr4SmDy5Er2_gen_3368_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr8BP3Cl4_gen_7203_relaxed__1_relaxed.cif,9.625405e-05,-1.3973423427077876,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8BP3Cl4_gen_7203_relaxed__1_relaxed.cif,-1.2475376,Pr8BP3Cl4_gen_7203_relaxed__1,4.666666666666667,1.4907119849998598
CrystalLLM-with-sg,formula_RbAsSe2_gen_11185_relaxed__1_relaxed.cif,0.9999021,-0.3467642439249326,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbAsSe2_gen_11185_relaxed__1_relaxed.cif,-0.6916909,RbAsSe2_gen_11185_relaxed__1,3.25,2.277608394786075
CrystalLLM-with-sg,formula_Pr4Cl3O5_gen_7353_relaxed__1_relaxed.cif,0.9992479,-1.8716228515201905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Cl3O5_gen_7353_relaxed__1_relaxed.cif,-3.1598015,Pr4Cl3O5_gen_7353_relaxed__1,2.8333333333333335,1.21335164821342
CrystalLLM-with-sg,formula_Rb3Tl5Au2_gen_8076_relaxed__1_relaxed.cif,-0.0007551983,-0.0031279405939203,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Tl5Au2_gen_8076_relaxed__1_relaxed.cif,-0.21342462,Rb3Tl5Au2_gen_8076_relaxed__1,2.95,1.3592277219068185
CrystalLLM-with-sg,formula_PrSm2Cu_gen_2624_relaxed__1_relaxed.cif,-0.00054402277,-1.9611570579827144,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSm2Cu_gen_2624_relaxed__1_relaxed.cif,0.119490564,PrSm2Cu_gen_2624_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_RbLiTe2_gen_1508_relaxed__1_relaxed.cif,0.9984,-1.0793991103996477e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiTe2_gen_1508_relaxed__1_relaxed.cif,-0.99815977,RbLiTe2_gen_1508_relaxed__1,3.25,1.299038105676658
CrystalLLM-with-sg,formula_Rb3Hg2Au3_gen_7790_relaxed__1_relaxed.cif,0.00029032305,-0.2992364770096011,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Hg2Au3_gen_7790_relaxed__1_relaxed.cif,-0.30467412,Rb3Hg2Au3_gen_7790_relaxed__1,2.75,0.9682458365518543
CrystalLLM-with-sg,formula_PrHCl4_gen_131_relaxed__1_relaxed.cif,1.0017942,-0.2678558927706227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHCl4_gen_131_relaxed__1_relaxed.cif,-2.172083,PrHCl4_gen_131_relaxed__1,2.9,1.7
CrystalLLM-with-sg,formula_Rb2MnSnF6_gen_2161_relaxed__1_relaxed.cif,-0.0010353848,-0.0357212501923051,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2MnSnF6_gen_2161_relaxed__1_relaxed.cif,1.433287,Rb2MnSnF6_gen_2161_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_PrY3Te2_gen_4863_relaxed__1_relaxed.cif,-0.0010971911,-0.033741244363128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrY3Te2_gen_4863_relaxed__1_relaxed.cif,-1.048118,PrY3Te2_gen_4863_relaxed__1,4.166666666666667,1.3437096247164249
CrystalLLM-with-sg,formula_Sc10TlP2_gen_10766_relaxed__1_relaxed.cif,-0.00079259276,-2.718801147336692,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc10TlP2_gen_10766_relaxed__1_relaxed.cif,-0.5092373,Sc10TlP2_gen_10766_relaxed__1,4.666666666666667,3.0550504633038935
CrystalLLM-with-sg,formula_Pt5Rh4_gen_9129_relaxed__1_relaxed.cif,-0.00078044087,-0.5270287851131075,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt5Rh4_gen_9129_relaxed__1_relaxed.cif,0.017143637,Pt5Rh4_gen_9129_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_PrY2Cu_gen_2691_relaxed__1_relaxed.cif,-0.00035127252,-2.4702746405888343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrY2Cu_gen_2691_relaxed__1_relaxed.cif,-0.033817112,PrY2Cu_gen_2691_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_RbI_gen_10892_relaxed__1_relaxed.cif,0.9973043,-0.1021579553337676,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbI_gen_10892_relaxed__1_relaxed.cif,-1.5430334,RbI_gen_10892_relaxed__1,4.266666666666667,0.85374989832438
CrystalLLM-with-sg,formula_PrGaGeRu2_gen_1330_relaxed__1_relaxed.cif,-0.0007281527,-1.4538375541127049,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrGaGeRu2_gen_1330_relaxed__1_relaxed.cif,-0.21819359,PrGaGeRu2_gen_1330_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_SbTe(IrSe)2_gen_10868_relaxed__1_relaxed.cif,0.00025280565,-0.1773025918032626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbTe(IrSe)2_gen_10868_relaxed__1_relaxed.cif,-0.52028453,SbTe(IrSe)2_gen_10868_relaxed__1,2.0,0.7071067811865476
CrystalLLM-with-sg,formula_PrYC_gen_2973_relaxed__1_relaxed.cif,-0.0012915544,-0.1319801543104352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYC_gen_2973_relaxed__1_relaxed.cif,-0.21657476,PrYC_gen_2973_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_PrHoEr_gen_5484_relaxed__1_relaxed.cif,-0.0011420213,-0.2620947820010352,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHoEr_gen_5484_relaxed__1_relaxed.cif,0.016616985,PrHoEr_gen_5484_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb3Zn(Cd2Ag)2_gen_2412_relaxed__1_relaxed.cif,-0.00040907785,-0.179340686145899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Zn(Cd2Ag)2_gen_2412_relaxed__1_relaxed.cif,-0.09015777,Rb3Zn(Cd2Ag)2_gen_2412_relaxed__1,6.5,0.8660254037844386
CrystalLLM-with-sg,formula_PrGa(NiGe)2_gen_7490_relaxed__1_relaxed.cif,-0.00022502244,-0.017088467911323,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrGa(NiGe)2_gen_7490_relaxed__1_relaxed.cif,-0.61135375,PrGa(NiGe)2_gen_7490_relaxed__1,5.2,3.0919249667480613
CrystalLLM-with-sg,formula_PtPbAu2_gen_7017_relaxed__1_relaxed.cif,0.0011731796,-0.1060711646442549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PtPbAu2_gen_7017_relaxed__1_relaxed.cif,-0.061416358,PtPbAu2_gen_7017_relaxed__1,6.0,1.4142135623730951
CrystalLLM-with-sg,formula_Pr8P2PtS5_gen_11346_relaxed__1_relaxed.cif,0.63406634,-1.6145101297079243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8P2PtS5_gen_11346_relaxed__1_relaxed.cif,-1.7527434,Pr8P2PtS5_gen_11346_relaxed__1,3.1666666666666665,1.8633899812498247
CrystalLLM-with-sg,formula_PrEr(GaCu)2_gen_5598_relaxed__1_relaxed.cif,-0.00058005005,-0.5901207122342533,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrEr(GaCu)2_gen_5598_relaxed__1_relaxed.cif,-0.512403,PrEr(GaCu)2_gen_5598_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Pr3NdTl3_gen_9153_relaxed__1_relaxed.cif,0.00028026104,-9.087875594720582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3NdTl3_gen_9153_relaxed__1_relaxed.cif,-1.6643146,Pr3NdTl3_gen_9153_relaxed__1,1.4,0.48989794855663565
CrystalLLM-with-sg,formula_Pr3Ho4Tm5_gen_10560_relaxed__1_relaxed.cif,-0.0009989776,-0.7092239404362098,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Ho4Tm5_gen_10560_relaxed__1_relaxed.cif,0.028109014,Pr3Ho4Tm5_gen_10560_relaxed__1,8.11111111111111,2.3778816176702997
CrystalLLM-with-sg,formula_Rb3Y3TiS8_gen_8188_relaxed__1_relaxed.cif,-0.0005717203,-2.178958488218915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Y3TiS8_gen_8188_relaxed__1_relaxed.cif,-1.8405803,Rb3Y3TiS8_gen_8188_relaxed__1,4.666666666666667,2.6874192494328497
CrystalLLM-with-sg,formula_PrTmHg5_gen_1564_relaxed__1_relaxed.cif,-0.0016544797,-0.5308314870590302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTmHg5_gen_1564_relaxed__1_relaxed.cif,-0.40756905,PrTmHg5_gen_1564_relaxed__1,10.285714285714286,1.2777531299998799
CrystalLLM-with-sg,formula_PrDy2Sn3Pb4_gen_8916_relaxed__1_relaxed.cif,0.00031454116,-0.9809647225117972,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy2Sn3Pb4_gen_8916_relaxed__1_relaxed.cif,-0.53342855,PrDy2Sn3Pb4_gen_8916_relaxed__1,5.5,0.5
CrystalLLM-with-sg,formula_Sc3Co2Hg_gen_2234_relaxed__1_relaxed.cif,-0.0009838827,8.958026695590517e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc3Co2Hg_gen_2234_relaxed__1_relaxed.cif,-0.39636678,Sc3Co2Hg_gen_2234_relaxed__1,7.333333333333333,2.7487370837451075
CrystalLLM-with-sg,formula_Rb3Er2ScO6_gen_3143_relaxed__1_relaxed.cif,0.15746167,-7.866254763837865,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Er2ScO6_gen_3143_relaxed__1_relaxed.cif,-1.8817781,Rb3Er2ScO6_gen_3143_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Rb5Mg2F11_gen_9754_relaxed__1_relaxed.cif,0.99985814,-1.0812180246346097,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5Mg2F11_gen_9754_relaxed__1_relaxed.cif,-2.878644,Rb5Mg2F11_gen_9754_relaxed__1,2.2,1.5362291495737217
CrystalLLM-with-sg,formula_Pr4NdTm8Tl3_gen_10220_relaxed__1_relaxed.cif,0.00062448904,-0.9303604440252335,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4NdTm8Tl3_gen_10220_relaxed__1_relaxed.cif,-0.21214177,Pr4NdTm8Tl3_gen_10220_relaxed__1,5.555555555555555,1.0657403385139377
CrystalLLM-with-sg,formula_Pr8CdIn2_gen_4901_relaxed__1_relaxed.cif,-0.0007980764,-0.5461368691948087,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8CdIn2_gen_4901_relaxed__1_relaxed.cif,-0.3098435,Pr8CdIn2_gen_4901_relaxed__1,8.0,1.1952286093343936
CrystalLLM-with-sg,formula_Rb3Tb(ErTe3)2_gen_11556_relaxed__1_relaxed.cif,-0.00014993176,-3.831496992061344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Tb(ErTe3)2_gen_11556_relaxed__1_relaxed.cif,-1.3243874,Rb3Tb(ErTe3)2_gen_11556_relaxed__1,2.857142857142857,0.8329931278350431
CrystalLLM-with-sg,formula_Re2Ir_gen_8290_relaxed__1_relaxed.cif,-0.0016879626,-8.82720980132948e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Re2Ir_gen_8290_relaxed__1_relaxed.cif,-0.16511244,Re2Ir_gen_8290_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb2Nb(CoS3)2_gen_4358_relaxed__1_relaxed.cif,0.9978217,-0.1698988843910242,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Nb(CoS3)2_gen_4358_relaxed__1_relaxed.cif,-1.2144113,Rb2Nb(CoS3)2_gen_4358_relaxed__1,3.6666666666666665,1.247219128924647
CrystalLLM-with-sg,formula_PrN_gen_1212_relaxed__1_relaxed.cif,-0.0015492849,-1.2637831995851398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrN_gen_1212_relaxed__1_relaxed.cif,-1.4543836,PrN_gen_1212_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_RbMgCrTe3_gen_9008_relaxed__1_relaxed.cif,0.46824792,-1.6679467212560477,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMgCrTe3_gen_9008_relaxed__1_relaxed.cif,-0.8675333,RbMgCrTe3_gen_9008_relaxed__1,4.0,1.4832396974191326
CrystalLLM-with-sg,formula_Pr4InIr_gen_3080_relaxed__1_relaxed.cif,1.925975e-05,-0.0103939121047872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4InIr_gen_3080_relaxed__1_relaxed.cif,-0.6306306,Pr4InIr_gen_3080_relaxed__1,4.176470588235294,1.3820400146436156
CrystalLLM-with-sg,formula_Ru3Br8_gen_4141_relaxed__1_relaxed.cif,-0.0034691058,-3.777352539384336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Ru3Br8_gen_4141_relaxed__1_relaxed.cif,-0.58436304,Ru3Br8_gen_4141_relaxed__1,2.4,1.8547236990991405
CrystalLLM-with-sg,formula_PrNd7Ga4_gen_10650_relaxed__1_relaxed.cif,6.2324107e-06,-0.9581676298862668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd7Ga4_gen_10650_relaxed__1_relaxed.cif,-0.5714732,PrNd7Ga4_gen_10650_relaxed__1,3.8333333333333335,1.9075871903765995
CrystalLLM-with-sg,formula_PrTm2Tl_gen_7061_relaxed__1_relaxed.cif,-0.00045860186,-4.5380242361100447e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTm2Tl_gen_7061_relaxed__1_relaxed.cif,-0.1694342,PrTm2Tl_gen_7061_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb2PbF6_gen_6382_relaxed__1_relaxed.cif,1.0005139,-0.7083830347286475,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2PbF6_gen_6382_relaxed__1_relaxed.cif,-2.691292,Rb2PbF6_gen_6382_relaxed__1,4.0,4.546060565661952
CrystalLLM-with-sg,formula_Pr8Bi2Ru_gen_9093_relaxed__1_relaxed.cif,-0.0013752691,-0.7407428421898511,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Bi2Ru_gen_9093_relaxed__1_relaxed.cif,-0.38382202,Pr8Bi2Ru_gen_9093_relaxed__1,3.5,2.23606797749979
CrystalLLM-with-sg,formula_Rb12HgO3_gen_2184_relaxed__1_relaxed.cif,0.16936608,-0.5094815418409413,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb12HgO3_gen_2184_relaxed__1_relaxed.cif,-1.1511884,Rb12HgO3_gen_2184_relaxed__1,2.5,1.5811388300841898
CrystalLLM-with-sg,formula_Pr3Y(ErTe3)2_gen_7433_relaxed__1_relaxed.cif,1.0007448,-3.0284174148520298,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Y(ErTe3)2_gen_7433_relaxed__1_relaxed.cif,-1.3244749,Pr3Y(ErTe3)2_gen_7433_relaxed__1,2.5714285714285716,1.9166296949998196
CrystalLLM-with-sg,formula_SbRh2O7_gen_2497_relaxed__1_relaxed.cif,-0.0011102147,-0.1080706100264412,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbRh2O7_gen_2497_relaxed__1_relaxed.cif,-1.0396862,SbRh2O7_gen_2497_relaxed__1,2.2,1.469693845669907
CrystalLLM-with-sg,formula_Rb2I3Br4_gen_8613_relaxed__1_relaxed.cif,0.99727404,-0.1831260264860149,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2I3Br4_gen_8613_relaxed__1_relaxed.cif,-1.2148181,Rb2I3Br4_gen_8613_relaxed__1,2.1538461538461537,0.8634593969478327
CrystalLLM-with-sg,formula_RbSnBi_gen_572_relaxed__1_relaxed.cif,0.9828006,-0.692834395776278,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSnBi_gen_572_relaxed__1_relaxed.cif,-0.32968765,RbSnBi_gen_572_relaxed__1,7.333333333333333,4.714045207910317
CrystalLLM-with-sg,formula_Rb2Ca2PdO6_gen_417_relaxed__1_relaxed.cif,0.00031178445,-6.021916381673388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Ca2PdO6_gen_417_relaxed__1_relaxed.cif,-1.4928663,Rb2Ca2PdO6_gen_417_relaxed__1,2.5714285714285716,0.7284313590846836
CrystalLLM-with-sg,formula_Re2BrO8_gen_5489_relaxed__1_relaxed.cif,0.9985249,-0.9296485196227062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Re2BrO8_gen_5489_relaxed__1_relaxed.cif,-1.1211399,Re2BrO8_gen_5489_relaxed__1,1.1111111111111112,0.3142696805273545
CrystalLLM-with-sg,formula_RbLiBiF6_gen_6677_relaxed__1_relaxed.cif,1.001428,-0.4151882049361427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiBiF6_gen_6677_relaxed__1_relaxed.cif,-2.6619315,RbLiBiF6_gen_6677_relaxed__1,2.263157894736842,1.4811839241547673
CrystalLLM-with-sg,formula_Sc2Tl_gen_1489_relaxed__1_relaxed.cif,-0.00080854446,-8.953364697782944e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Tl_gen_1489_relaxed__1_relaxed.cif,-0.27077025,Sc2Tl_gen_1489_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_RbMnAlS3_gen_10102_relaxed__1_relaxed.cif,1.0011969,-1.328290274976922,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMnAlS3_gen_10102_relaxed__1_relaxed.cif,-1.3087063,RbMnAlS3_gen_10102_relaxed__1,3.0,0.816496580927726
CrystalLLM-with-sg,formula_Rb5Tl(VS4)2_gen_8416_relaxed__1_relaxed.cif,0.9989778,-0.7626630942261584,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5Tl(VS4)2_gen_8416_relaxed__1_relaxed.cif,-1.2832228,Rb5Tl(VS4)2_gen_8416_relaxed__1,2.4,1.7048949136725897
CrystalLLM-with-sg,formula_Sc(SiRu)2_gen_1346_relaxed__1_relaxed.cif,-0.0010399073,-5.578466931998995,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc(SiRu)2_gen_1346_relaxed__1_relaxed.cif,-0.6256099,Sc(SiRu)2_gen_1346_relaxed__1,2.8,0.39999999999999997
CrystalLLM-with-sg,formula_Sc3OsPd2_gen_9122_relaxed__1_relaxed.cif,-0.0002786219,6.277543294084118e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc3OsPd2_gen_9122_relaxed__1_relaxed.cif,-0.7854903,Sc3OsPd2_gen_9122_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_PrMg2(BPt5)2_gen_4047_relaxed__1_relaxed.cif,-0.0016135052,-0.1125196132367528,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrMg2(BPt5)2_gen_4047_relaxed__1_relaxed.cif,-0.78683007,PrMg2(BPt5)2_gen_4047_relaxed__1,5.375,3.739568825412898
CrystalLLM-with-sg,formula_Rb3La3PtO8_gen_3839_relaxed__1_relaxed.cif,1.0000231,-0.0964219246884279,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3La3PtO8_gen_3839_relaxed__1_relaxed.cif,-1.8903083,Rb3La3PtO8_gen_3839_relaxed__1,2.4285714285714284,1.2936264483053452
CrystalLLM-with-sg,formula_PrCd3_gen_556_relaxed__1_relaxed.cif,-0.0018857084,-0.0321474307210744,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrCd3_gen_556_relaxed__1_relaxed.cif,-0.31920105,PrCd3_gen_556_relaxed__1,10.5,0.8660254037844386
CrystalLLM-with-sg,formula_RbCdTeSe3_gen_7797_relaxed__1_relaxed.cif,0.99729216,-6.56217551999985e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCdTeSe3_gen_7797_relaxed__1_relaxed.cif,-0.60033524,RbCdTeSe3_gen_7797_relaxed__1,2.8333333333333335,1.7716909687891083
CrystalLLM-with-sg,formula_SBr_gen_2147_relaxed__1_relaxed.cif,0.9987116,-0.1189860041996316,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SBr_gen_2147_relaxed__1_relaxed.cif,-0.39244038,SBr_gen_2147_relaxed__1,1.5,0.5
CrystalLLM-with-sg,formula_Pt7Au3_gen_286_relaxed__1_relaxed.cif,-0.00011739135,-3.4705154128899345e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt7Au3_gen_286_relaxed__1_relaxed.cif,-0.040115103,Pt7Au3_gen_286_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_PrNd2Dy_gen_7610_relaxed__1_relaxed.cif,-0.001536902,-1.1111873933412115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd2Dy_gen_7610_relaxed__1_relaxed.cif,-0.03316489,PrNd2Dy_gen_7610_relaxed__1,3.4166666666666665,1.1149240133549712
CrystalLLM-with-sg,formula_Rb3Ho3CrSe8_gen_9242_relaxed__1_relaxed.cif,0.00088170916,-3.5746819679803883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Ho3CrSe8_gen_9242_relaxed__1_relaxed.cif,-0.6218727,Rb3Ho3CrSe8_gen_9242_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_PtSCl_gen_2984_relaxed__1_relaxed.cif,0.9999403,-0.2192900518810372,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PtSCl_gen_2984_relaxed__1_relaxed.cif,-0.8033644,PtSCl_gen_2984_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_RbGaI3_gen_10330_relaxed__1_relaxed.cif,0.9965235,-0.1895785182091728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbGaI3_gen_10330_relaxed__1_relaxed.cif,-1.1749156,RbGaI3_gen_10330_relaxed__1,2.5,1.91049731745428
CrystalLLM-with-sg,formula_RbSnCl4_gen_7905_relaxed__1_relaxed.cif,0.99999857,-5.445279664401373e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSnCl4_gen_7905_relaxed__1_relaxed.cif,-1.7469999,RbSnCl4_gen_7905_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_RbNa2LiI6_gen_3077_relaxed__1_relaxed.cif,0.9985225,-0.2917298882249848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa2LiI6_gen_3077_relaxed__1_relaxed.cif,-1.1732147,RbNa2LiI6_gen_3077_relaxed__1,3.0,1.5811388300841898
CrystalLLM-with-sg,formula_PrSm2ScS6_gen_11158_relaxed__1_relaxed.cif,0.0025854222,-6.143745189671361,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSm2ScS6_gen_11158_relaxed__1_relaxed.cif,-1.5144987,PrSm2ScS6_gen_11158_relaxed__1,2.857142857142857,1.5518257844571737
CrystalLLM-with-sg,formula_RuPtRh2_gen_1990_relaxed__1_relaxed.cif,-0.0021845587,-5.05144927818672,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RuPtRh2_gen_1990_relaxed__1_relaxed.cif,1.4319551,RuPtRh2_gen_1990_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_SbTeAs2_gen_5763_relaxed__1_relaxed.cif,-0.00011295825,-0.3824767608913388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbTeAs2_gen_5763_relaxed__1_relaxed.cif,0.01925619,SbTeAs2_gen_5763_relaxed__1,2.25,1.299038105676658
CrystalLLM-with-sg,formula_Sb2P3Pb2O13_gen_4020_relaxed__1_relaxed.cif,0.99972486,-2.2295283860296635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sb2P3Pb2O13_gen_4020_relaxed__1_relaxed.cif,-2.12355,Sb2P3Pb2O13_gen_4020_relaxed__1,1.9473684210526316,1.2762479634718042
CrystalLLM-with-sg,formula_Pr3Ga2O_gen_7117_relaxed__1_relaxed.cif,-0.0007704124,-1.2118844607714343,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Ga2O_gen_7117_relaxed__1_relaxed.cif,-1.3872238,Pr3Ga2O_gen_7117_relaxed__1,2.6666666666666665,1.4907119849998598
CrystalLLM-with-sg,formula_Rb2InBiSe4_gen_11254_relaxed__1_relaxed.cif,0.99430764,-0.4117562106453764,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2InBiSe4_gen_11254_relaxed__1_relaxed.cif,-0.8874134,Rb2InBiSe4_gen_11254_relaxed__1,3.0,1.0954451150103321
CrystalLLM-with-sg,formula_Rb2V2Cu3S5_gen_848_relaxed__1_relaxed.cif,0.0014374405,-0.5793780155917914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2V2Cu3S5_gen_848_relaxed__1_relaxed.cif,-0.9650893,Rb2V2Cu3S5_gen_848_relaxed__1,3.1818181818181817,0.5749595745760689
CrystalLLM-with-sg,formula_PrMgRh2_gen_5622_relaxed__1_relaxed.cif,-0.0005493313,-1.6364913169816033e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrMgRh2_gen_5622_relaxed__1_relaxed.cif,0.3475031,PrMgRh2_gen_5622_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb2Cd2BiBr5_gen_10049_relaxed__1_relaxed.cif,0.9965818,-0.0983143956858156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Cd2BiBr5_gen_10049_relaxed__1_relaxed.cif,-1.3228258,Rb2Cd2BiBr5_gen_10049_relaxed__1,3.0,1.61245154965971
CrystalLLM-with-sg,formula_Rb2CuNiAs2_gen_11005_relaxed__1_relaxed.cif,0.99811125,-3.76891919001334e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CuNiAs2_gen_11005_relaxed__1_relaxed.cif,-0.3017284,Rb2CuNiAs2_gen_11005_relaxed__1,3.0,1.4142135623730951
CrystalLLM-with-sg,formula_Rb3TlBr4_gen_6359_relaxed__1_relaxed.cif,0.9971585,-0.1754282112429285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3TlBr4_gen_6359_relaxed__1_relaxed.cif,-1.7823147,Rb3TlBr4_gen_6359_relaxed__1,4.25,0.6614378277661477
CrystalLLM-with-sg,formula_PrAl2CuPt_gen_5381_relaxed__1_relaxed.cif,-0.00042098016,-1.9307275759725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrAl2CuPt_gen_5381_relaxed__1_relaxed.cif,-0.37333864,PrAl2CuPt_gen_5381_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbCdInPb2_gen_5510_relaxed__1_relaxed.cif,-0.00029342622,-0.2847889090522756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCdInPb2_gen_5510_relaxed__1_relaxed.cif,-0.08969954,RbCdInPb2_gen_5510_relaxed__1,5.2,1.7204650534085253
CrystalLLM-with-sg,formula_PrSmAlAg_gen_11360_relaxed__1_relaxed.cif,1.43535435e-05,-2.053390467337985,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmAlAg_gen_11360_relaxed__1_relaxed.cif,-0.25650764,PrSmAlAg_gen_11360_relaxed__1,6.5,2.5
CrystalLLM-with-sg,formula_Sc2TlGa_gen_184_relaxed__1_relaxed.cif,-0.0012922995,-1.225748852667694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2TlGa_gen_184_relaxed__1_relaxed.cif,-0.47743255,Sc2TlGa_gen_184_relaxed__1,9.0,1.7320508075688772
CrystalLLM-with-sg,formula_PrMgGe_gen_7536_relaxed__1_relaxed.cif,-0.0011870116,-7.912824824781364e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrMgGe_gen_7536_relaxed__1_relaxed.cif,-0.63652205,PrMgGe_gen_7536_relaxed__1,7.0,2.160246899469287
CrystalLLM-with-sg,formula_Pr4Dy3Cd_gen_3989_relaxed__1_relaxed.cif,-0.0010798946,-0.6169567043997702,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Dy3Cd_gen_3989_relaxed__1_relaxed.cif,-0.027345821,Pr4Dy3Cd_gen_3989_relaxed__1,7.0,4.415880433163924
CrystalLLM-with-sg,formula_Rb4CeO5_gen_4453_relaxed__1_relaxed.cif,-0.0010147803,-3.220084445390535,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4CeO5_gen_4453_relaxed__1_relaxed.cif,-1.9537328,Rb4CeO5_gen_4453_relaxed__1,1.6666666666666667,1.4907119849998596
CrystalLLM-with-sg,formula_Sc(AlRu)2_gen_657_relaxed__1_relaxed.cif,-0.0019873455,-5.495559083560474,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc(AlRu)2_gen_657_relaxed__1_relaxed.cif,-0.3958118,Sc(AlRu)2_gen_657_relaxed__1,2.8,0.39999999999999997
CrystalLLM-with-sg,formula_Sc2Ni_gen_10979_relaxed__1_relaxed.cif,-0.00023730844,-3.908488081146123,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Ni_gen_10979_relaxed__1_relaxed.cif,-0.20424864,Sc2Ni_gen_10979_relaxed__1,4.0,1.2649110640673518
CrystalLLM-with-sg,formula_Rb2Cu2BiO6_gen_4775_relaxed__1_relaxed.cif,-0.0030323789,-7.568605886155965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Cu2BiO6_gen_4775_relaxed__1_relaxed.cif,-0.0047338307,Rb2Cu2BiO6_gen_4775_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Rb2Pr2Tl3Sb5_gen_7311_relaxed__1_relaxed.cif,0.00056297705,-1.5440362170455568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Pr2Tl3Sb5_gen_7311_relaxed__1_relaxed.cif,-0.5333724,Rb2Pr2Tl3Sb5_gen_7311_relaxed__1,4.923076923076923,3.1491522293013414
CrystalLLM-with-sg,formula_Rb3ScRu2O9_gen_9005_relaxed__1_relaxed.cif,0.9970256,-3.38653294754159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3ScRu2O9_gen_9005_relaxed__1_relaxed.cif,-1.8561115,Rb3ScRu2O9_gen_9005_relaxed__1,2.111111111111111,1.1967032904743342
CrystalLLM-with-sg,formula_Rb3Al(RhO3)2_gen_2152_relaxed__1_relaxed.cif,-0.0021305606,-5.157564040272044,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Al(RhO3)2_gen_2152_relaxed__1_relaxed.cif,-1.2867076,Rb3Al(RhO3)2_gen_2152_relaxed__1,4.666666666666667,3.39934634239519
CrystalLLM-with-sg,formula_PrErAgAu_gen_1020_relaxed__1_relaxed.cif,-0.0008347891,-0.3158830594768802,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrErAgAu_gen_1020_relaxed__1_relaxed.cif,-0.566731,PrErAgAu_gen_1020_relaxed__1,8.25,0.4330127018922193
CrystalLLM-with-sg,formula_Rb3Er2TmSe6_gen_240_relaxed__1_relaxed.cif,0.9991349,-3.2864168488347314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Er2TmSe6_gen_240_relaxed__1_relaxed.cif,-0.9444709,Rb3Er2TmSe6_gen_240_relaxed__1,2.0,1.6903085094570331
CrystalLLM-with-sg,formula_Sc2Zn2Sn_gen_3169_relaxed__1_relaxed.cif,-0.0008543283,-1.6881887521351778e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Zn2Sn_gen_3169_relaxed__1_relaxed.cif,-0.48586386,Sc2Zn2Sn_gen_3169_relaxed__1,4.0,2.6832815729997477
CrystalLLM-with-sg,formula_Sc2TlPb_gen_9038_relaxed__1_relaxed.cif,-0.0010598861,-1.8684227746640467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2TlPb_gen_9038_relaxed__1_relaxed.cif,-0.17748061,Sc2TlPb_gen_9038_relaxed__1,9.333333333333334,0.4714045207910317
CrystalLLM-with-sg,formula_Rb2In2Br11_gen_11673_relaxed__1_relaxed.cif,0.9962598,-0.1685823587832602,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2In2Br11_gen_11673_relaxed__1_relaxed.cif,-1.5954218,Rb2In2Br11_gen_11673_relaxed__1,1.8181818181818181,1.2662171161076472
CrystalLLM-with-sg,formula_Rb3(Na2Hg)2_gen_7251_relaxed__1_relaxed.cif,-0.0011937171,-0.0808408613057991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3(Na2Hg)2_gen_7251_relaxed__1_relaxed.cif,-0.2142702,Rb3(Na2Hg)2_gen_7251_relaxed__1,1.6,0.48989794855663565
CrystalLLM-with-sg,formula_PrTlBr4_gen_9065_relaxed__1_relaxed.cif,0.0016338751,-0.6857454681029946,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTlBr4_gen_9065_relaxed__1_relaxed.cif,-1.586996,PrTlBr4_gen_9065_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_Pr3FeNi5_gen_79_relaxed__1_relaxed.cif,-0.0011983067,-0.0385734050843748,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3FeNi5_gen_79_relaxed__1_relaxed.cif,-0.23157027,Pr3FeNi5_gen_79_relaxed__1,5.833333333333333,1.9507833184532706
CrystalLLM-with-sg,formula_Rb2Ga2Sn3S7_gen_1435_relaxed__1_relaxed.cif,1.0006709,-0.0962349437036433,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Ga2Sn3S7_gen_1435_relaxed__1_relaxed.cif,-0.99967647,Rb2Ga2Sn3S7_gen_1435_relaxed__1,2.3333333333333335,1.3123346456686351
CrystalLLM-with-sg,formula_Rh2Pb3O6F_gen_11124_relaxed__1_relaxed.cif,0.9972104,-0.1539635106568224,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rh2Pb3O6F_gen_11124_relaxed__1_relaxed.cif,-1.0868679,Rh2Pb3O6F_gen_11124_relaxed__1,2.0,1.4719601443879744
CrystalLLM-with-sg,formula_Pr7Dy3HoMg_gen_9622_relaxed__1_relaxed.cif,-0.0010832064,-0.3556684763911496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr7Dy3HoMg_gen_9622_relaxed__1_relaxed.cif,0.018337473,Pr7Dy3HoMg_gen_9622_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_PrZnPt2_gen_4306_relaxed__1_relaxed.cif,-0.0005784668,-1.763545806483447,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrZnPt2_gen_4306_relaxed__1_relaxed.cif,-0.81181705,PrZnPt2_gen_4306_relaxed__1,3.0,2.9154759474226504
CrystalLLM-with-sg,formula_PrTmCd2_gen_7589_relaxed__1_relaxed.cif,-0.00066897646,-1.688701464934986,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTmCd2_gen_7589_relaxed__1_relaxed.cif,-0.06804644,PrTmCd2_gen_7589_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_PrCoNiAs2_gen_11013_relaxed__1_relaxed.cif,-0.0016406178,-0.079413974508514,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrCoNiAs2_gen_11013_relaxed__1_relaxed.cif,-0.46820122,PrCoNiAs2_gen_11013_relaxed__1,6.8,4.621688003316537
CrystalLLM-with-sg,formula_Pr4Sm2DyMg_gen_10067_relaxed__1_relaxed.cif,-0.0009005815,-4.251161547180782,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Sm2DyMg_gen_10067_relaxed__1_relaxed.cif,1.4100807,Pr4Sm2DyMg_gen_10067_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Pr4Pd3Au_gen_7152_relaxed__1_relaxed.cif,-0.00091345236,-3.48573019996486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Pd3Au_gen_7152_relaxed__1_relaxed.cif,-0.7567946,Pr4Pd3Au_gen_7152_relaxed__1,5.25,2.9047375096555625
CrystalLLM-with-sg,formula_Rb2NdHoSe4_gen_11579_relaxed__1_relaxed.cif,0.9978808,-1.8496912394253773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2NdHoSe4_gen_11579_relaxed__1_relaxed.cif,-1.8531464,Rb2NdHoSe4_gen_11579_relaxed__1,2.75,1.5612494995995996
CrystalLLM-with-sg,formula_Rb2WS4_gen_8293_relaxed__1_relaxed.cif,0.99903667,-2.209738541377921,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2WS4_gen_8293_relaxed__1_relaxed.cif,-1.112376,Rb2WS4_gen_8293_relaxed__1,2.2857142857142856,2.050385727772475
CrystalLLM-with-sg,formula_Rb2Pr2NdDyTe6_gen_10881_relaxed__1_relaxed.cif,1.0005344,-0.0086987024189128,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Pr2NdDyTe6_gen_10881_relaxed__1_relaxed.cif,-0.7414553,Rb2Pr2NdDyTe6_gen_10881_relaxed__1,9.714285714285714,1.6659862556700857
CrystalLLM-with-sg,formula_RbCeTe3Pd_gen_10383_relaxed__1_relaxed.cif,0.011826612,-1.308919391619576,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCeTe3Pd_gen_10383_relaxed__1_relaxed.cif,-1.2260334,RbCeTe3Pd_gen_10383_relaxed__1,4.833333333333333,3.7601713908928263
CrystalLLM-with-sg,formula_Rb2Na5TlHg4_gen_449_relaxed__1_relaxed.cif,-0.0011114925,-0.0009941170532498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Na5TlHg4_gen_449_relaxed__1_relaxed.cif,-0.19382761,Rb2Na5TlHg4_gen_449_relaxed__1,6.25,1.479019945774904
CrystalLLM-with-sg,formula_Pt(AuBr4)2_gen_3838_relaxed__1_relaxed.cif,0.9998357,-1.3650119349312593e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt(AuBr4)2_gen_3838_relaxed__1_relaxed.cif,-0.55581915,Pt(AuBr4)2_gen_3838_relaxed__1,2.727272727272727,0.8624393618641034
CrystalLLM-with-sg,formula_Rb2Sm(CuSe2)2_gen_6360_relaxed__1_relaxed.cif,0.99873877,-1.4748913261803718,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Sm(CuSe2)2_gen_6360_relaxed__1_relaxed.cif,-1.332704,Rb2Sm(CuSe2)2_gen_6360_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Rb2VS3_gen_10846_relaxed__1_relaxed.cif,0.9970039,-0.7995388705610498,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2VS3_gen_10846_relaxed__1_relaxed.cif,-1.4897218,Rb2VS3_gen_10846_relaxed__1,2.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_RbLiPd_gen_5140_relaxed__1_relaxed.cif,0.00045157224,-0.674062899230899,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiPd_gen_5140_relaxed__1_relaxed.cif,-0.18009172,RbLiPd_gen_5140_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_RbTb(InI3)2_gen_396_relaxed__1_relaxed.cif,0.9974383,-0.098658606390929,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTb(InI3)2_gen_396_relaxed__1_relaxed.cif,-1.3228792,RbTb(InI3)2_gen_396_relaxed__1,2.6,2.0591260281974
CrystalLLM-with-sg,formula_RbAg(SnBr2)2_gen_1199_relaxed__1_relaxed.cif,0.99845386,-0.1279854930012398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbAg(SnBr2)2_gen_1199_relaxed__1_relaxed.cif,-1.1208247,RbAg(SnBr2)2_gen_1199_relaxed__1,2.5,1.5811388300841898
CrystalLLM-with-sg,formula_Pr3Ho3Er2_gen_11928_relaxed__1_relaxed.cif,-0.0011481233,-0.2673334008557619,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Ho3Er2_gen_11928_relaxed__1_relaxed.cif,0.030755654,Pr3Ho3Er2_gen_11928_relaxed__1,9.8,1.16619037896906
CrystalLLM-with-sg,formula_Rb2NaSnBi2_gen_5211_relaxed__1_relaxed.cif,0.00084099546,-2.285465127248244,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2NaSnBi2_gen_5211_relaxed__1_relaxed.cif,0.12418181,Rb2NaSnBi2_gen_5211_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_RbTl(PdI3)2_gen_7872_relaxed__1_relaxed.cif,0.9974872,-0.1688696992841172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl(PdI3)2_gen_7872_relaxed__1_relaxed.cif,-1.0802876,RbTl(PdI3)2_gen_7872_relaxed__1,3.8,2.4000000000000004
CrystalLLM-with-sg,formula_Rb(In5Ag)2_gen_4027_relaxed__1_relaxed.cif,-0.0009562969,-0.8195677006227481,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb(In5Ag)2_gen_4027_relaxed__1_relaxed.cif,-0.10499118,Rb(In5Ag)2_gen_4027_relaxed__1,3.25,1.0897247358851685
CrystalLLM-with-sg,formula_PrTm2Mg_gen_3861_relaxed__1_relaxed.cif,-0.00056443736,-1.7161544441077283,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTm2Mg_gen_3861_relaxed__1_relaxed.cif,-0.0064971745,PrTm2Mg_gen_3861_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb2CdSn_gen_7157_relaxed__1_relaxed.cif,0.9966365,-1.854045892308168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CdSn_gen_7157_relaxed__1_relaxed.cif,-0.17494737,Rb2CdSn_gen_7157_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_RbTlCdIn2_gen_2623_relaxed__1_relaxed.cif,-0.0017638691,-0.0136141478927561,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTlCdIn2_gen_2623_relaxed__1_relaxed.cif,-0.10192406,RbTlCdIn2_gen_2623_relaxed__1,6.4,1.854723699099141
CrystalLLM-with-sg,formula_RbHgI3_gen_11106_relaxed__1_relaxed.cif,0.9983834,-0.8952833075438928,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHgI3_gen_11106_relaxed__1_relaxed.cif,-1.0145433,RbHgI3_gen_11106_relaxed__1,3.5,1.5
CrystalLLM-with-sg,formula_Pr8NiIr3Br4_gen_5650_relaxed__1_relaxed.cif,0.0005363375,-1.684005242325601,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8NiIr3Br4_gen_5650_relaxed__1_relaxed.cif,-1.0009507,Pr8NiIr3Br4_gen_5650_relaxed__1,3.5555555555555554,1.8921540406584887
CrystalLLM-with-sg,formula_PrHg2_gen_5558_relaxed__1_relaxed.cif,-0.0016948693,-0.6164524843539411,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHg2_gen_5558_relaxed__1_relaxed.cif,-0.45311573,PrHg2_gen_5558_relaxed__1,6.666666666666667,5.185449728701348
CrystalLLM-with-sg,formula_Rb(BiPd)2_gen_336_relaxed__1_relaxed.cif,-0.0012502894,-0.2441688317682671,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb(BiPd)2_gen_336_relaxed__1_relaxed.cif,-0.31470317,Rb(BiPd)2_gen_336_relaxed__1,4.0,1.7888543819998317
CrystalLLM-with-sg,formula_PrSm3H_gen_1259_relaxed__1_relaxed.cif,-0.00011618063,1.9859220299522562e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSm3H_gen_1259_relaxed__1_relaxed.cif,-0.18260919,PrSm3H_gen_1259_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_RbTlBiSe3_gen_4626_relaxed__1_relaxed.cif,0.9981822,-1.0305007619948429e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTlBiSe3_gen_4626_relaxed__1_relaxed.cif,-0.8029107,RbTlBiSe3_gen_4626_relaxed__1,2.5,1.707825127659933
CrystalLLM-with-sg,formula_Rb2LiFeF5_gen_8677_relaxed__1_relaxed.cif,0.9998598,-2.8749205901063486,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2LiFeF5_gen_8677_relaxed__1_relaxed.cif,-2.878535,Rb2LiFeF5_gen_8677_relaxed__1,4.444444444444445,3.235604395235786
CrystalLLM-with-sg,formula_Rb3Tl5Hg3_gen_633_relaxed__1_relaxed.cif,0.00052983314,-0.45182199985467,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Tl5Hg3_gen_633_relaxed__1_relaxed.cif,-0.13968247,Rb3Tl5Hg3_gen_633_relaxed__1,3.4285714285714284,1.3997084244475302
CrystalLLM-with-sg,formula_Pr4SbS3_gen_7289_relaxed__1_relaxed.cif,-0.0022434816,-3.827419914241626,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4SbS3_gen_7289_relaxed__1_relaxed.cif,-0.87485015,Pr4SbS3_gen_7289_relaxed__1,3.4285714285714284,3.063944369932459
CrystalLLM-with-sg,formula_Pr6Bi2Pt_gen_9138_relaxed__1_relaxed.cif,-0.0013269894,2.3213998307769082e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Bi2Pt_gen_9138_relaxed__1_relaxed.cif,-0.7081976,Pr6Bi2Pt_gen_9138_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_Pr3In3Si2Rh_gen_5893_relaxed__1_relaxed.cif,0.00057207793,6.125752901613459e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3In3Si2Rh_gen_5893_relaxed__1_relaxed.cif,-0.6445149,Pr3In3Si2Rh_gen_5893_relaxed__1,5.333333333333333,1.699673171197595
CrystalLLM-with-sg,formula_RbNbCl5_gen_4159_relaxed__1_relaxed.cif,0.9973532,-0.1164864668795059,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNbCl5_gen_4159_relaxed__1_relaxed.cif,-1.8705149,RbNbCl5_gen_4159_relaxed__1,2.4285714285714284,1.2936264483053452
CrystalLLM-with-sg,formula_PrCuAsS_gen_2799_relaxed__1_relaxed.cif,1.0007987,-5.181386694270457e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrCuAsS_gen_2799_relaxed__1_relaxed.cif,-1.2426684,PrCuAsS_gen_2799_relaxed__1,2.75,1.0897247358851685
CrystalLLM-with-sg,formula_Rb3CaCl4_gen_2771_relaxed__1_relaxed.cif,0.99971604,-0.0998518671535102,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3CaCl4_gen_2771_relaxed__1_relaxed.cif,-2.4178355,Rb3CaCl4_gen_2771_relaxed__1,3.875,1.3635890143294642
CrystalLLM-with-sg,formula_Pr3SmAsAuS2_gen_7641_relaxed__1_relaxed.cif,0.997774,-0.1160082665376555,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3SmAsAuS2_gen_7641_relaxed__1_relaxed.cif,-2.0376782,Pr3SmAsAuS2_gen_7641_relaxed__1,4.25,0.6614378277661477
CrystalLLM-with-sg,formula_Pr8Ir3RuBr4_gen_1897_relaxed__1_relaxed.cif,0.0019903854,-0.2692563373701895,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Ir3RuBr4_gen_1897_relaxed__1_relaxed.cif,-0.59492236,Pr8Ir3RuBr4_gen_1897_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_PrAs2H_gen_9160_relaxed__1_relaxed.cif,7.435307e-05,-1.7993935143592877e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrAs2H_gen_9160_relaxed__1_relaxed.cif,-0.39415282,PrAs2H_gen_9160_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr3Ho2Hg3_gen_1588_relaxed__1_relaxed.cif,-0.0022282489,-1.4275713575546007,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Ho2Hg3_gen_1588_relaxed__1_relaxed.cif,-0.38220608,Pr3Ho2Hg3_gen_1588_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Pr6Ru2PtCl3_gen_72_relaxed__1_relaxed.cif,0.0037355796,-2.045909040625541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Ru2PtCl3_gen_72_relaxed__1_relaxed.cif,-1.5618415,Pr6Ru2PtCl3_gen_72_relaxed__1,3.3333333333333335,1.7638342073763937
CrystalLLM-with-sg,formula_Rb3Hg2PbF9_gen_9811_relaxed__1_relaxed.cif,0.99853694,-0.8479194900157607,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Hg2PbF9_gen_9811_relaxed__1_relaxed.cif,-2.4442234,Rb3Hg2PbF9_gen_9811_relaxed__1,2.2222222222222223,1.3966450099973928
CrystalLLM-with-sg,formula_Pr6TeI2_gen_4910_relaxed__1_relaxed.cif,-4.9021095e-05,-5.528045530015446e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6TeI2_gen_4910_relaxed__1_relaxed.cif,-0.9368682,Pr6TeI2_gen_4910_relaxed__1,8.0,2.943920288775949
CrystalLLM-with-sg,formula_Rb3VS4_gen_2542_relaxed__1_relaxed.cif,0.00018924475,-1.4519074484066306e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3VS4_gen_2542_relaxed__1_relaxed.cif,-1.360515,Rb3VS4_gen_2542_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Rb2TbSbSe4_gen_10718_relaxed__1_relaxed.cif,0.0011806898,-1.634558413632657,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TbSbSe4_gen_10718_relaxed__1_relaxed.cif,-1.1881585,Rb2TbSbSe4_gen_10718_relaxed__1,3.6,0.48989794855663565
CrystalLLM-with-sg,formula_Rb4Hg2Cl9_gen_6816_relaxed__1_relaxed.cif,1.0003647,-1.7324566052548622,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Hg2Cl9_gen_6816_relaxed__1_relaxed.cif,-1.7100048,Rb4Hg2Cl9_gen_6816_relaxed__1,2.4166666666666665,1.1873172373979173
CrystalLLM-with-sg,formula_Rb2Cd2Ag_gen_8946_relaxed__1_relaxed.cif,0.14569005,-0.0062932285637918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Cd2Ag_gen_8946_relaxed__1_relaxed.cif,-0.08365351,Rb2Cd2Ag_gen_8946_relaxed__1,4.0,0.6324555320336759
CrystalLLM-with-sg,formula_RbBaHgBi_gen_8274_relaxed__1_relaxed.cif,-0.0007463284,-0.8788097818927058,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbBaHgBi_gen_8274_relaxed__1_relaxed.cif,-0.22170445,RbBaHgBi_gen_8274_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Pr5Pd7Au8_gen_2312_relaxed__1_relaxed.cif,-0.0010068305,-0.0045361194724573,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Pd7Au8_gen_2312_relaxed__1_relaxed.cif,-0.82463014,Pr5Pd7Au8_gen_2312_relaxed__1,5.2,1.1075498483890767
CrystalLLM-with-sg,formula_Rb3SrPd2F9_gen_5584_relaxed__1_relaxed.cif,0.00035660714,-0.8948871058218398,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3SrPd2F9_gen_5584_relaxed__1_relaxed.cif,-2.786628,Rb3SrPd2F9_gen_5584_relaxed__1,4.4,3.2619012860600174
CrystalLLM-with-sg,formula_Rb3DyBr6_gen_11247_relaxed__1_relaxed.cif,0.9975058,-0.0885668235967086,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3DyBr6_gen_11247_relaxed__1_relaxed.cif,-2.127389,Rb3DyBr6_gen_11247_relaxed__1,2.2,1.2489995996796797
CrystalLLM-with-sg,formula_PrSmDyY3_gen_1981_relaxed__1_relaxed.cif,-0.0009266399,-0.4027623847047,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmDyY3_gen_1981_relaxed__1_relaxed.cif,0.021298558,PrSmDyY3_gen_1981_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb2SmAlSe4_gen_5252_relaxed__1_relaxed.cif,0.9985795,-3.975528562440173,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2SmAlSe4_gen_5252_relaxed__1_relaxed.cif,-1.3643353,Rb2SmAlSe4_gen_5252_relaxed__1,2.25,1.713913650100261
CrystalLLM-with-sg,formula_PrSn3_gen_5493_relaxed__1_relaxed.cif,0.0009344332,-0.4893858704287235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSn3_gen_5493_relaxed__1_relaxed.cif,-0.50346625,PrSn3_gen_5493_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr4Nd3Cd2_gen_7432_relaxed__1_relaxed.cif,-0.00044136494,-0.0210827698444897,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Nd3Cd2_gen_7432_relaxed__1_relaxed.cif,-0.2624454,Pr4Nd3Cd2_gen_7432_relaxed__1,6.0,1.632993161855452
CrystalLLM-with-sg,formula_Pr8Dy2Cd_gen_8806_relaxed__1_relaxed.cif,-0.00094806403,-5.004432197159726e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Dy2Cd_gen_8806_relaxed__1_relaxed.cif,-0.29997438,Pr8Dy2Cd_gen_8806_relaxed__1,7.111111111111111,1.1967032904743342
CrystalLLM-with-sg,formula_Rb2NaTa2O7_gen_11222_relaxed__1_relaxed.cif,0.0028962642,-23.656786353346096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2NaTa2O7_gen_11222_relaxed__1_relaxed.cif,-1.1166487,Rb2NaTa2O7_gen_11222_relaxed__1,3.0,1.2649110640673518
CrystalLLM-with-sg,formula_PrYTlAu_gen_1136_relaxed__1_relaxed.cif,-0.0005375594,-0.9944035862586142,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYTlAu_gen_1136_relaxed__1_relaxed.cif,-0.7420492,PrYTlAu_gen_1136_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb2Li2HgCl6_gen_6007_relaxed__1_relaxed.cif,0.00064152107,-0.0373768022380754,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Li2HgCl6_gen_6007_relaxed__1_relaxed.cif,-1.8298773,Rb2Li2HgCl6_gen_6007_relaxed__1,2.3636363636363638,1.4316377952748747
CrystalLLM-with-sg,formula_Rb2ZnS2_gen_7248_relaxed__1_relaxed.cif,0.9995278,-3.1030790013475333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2ZnS2_gen_7248_relaxed__1_relaxed.cif,-0.90445566,Rb2ZnS2_gen_7248_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Rb3Pr2ZrS6_gen_2370_relaxed__1_relaxed.cif,0.9984224,-6.819856039249963,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Pr2ZrS6_gen_2370_relaxed__1_relaxed.cif,-1.5481927,Rb3Pr2ZrS6_gen_2370_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_Rb2CdSnSb2_gen_5276_relaxed__1_relaxed.cif,0.99727464,-8.10991640942643e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CdSnSb2_gen_5276_relaxed__1_relaxed.cif,-0.3855042,Rb2CdSnSb2_gen_5276_relaxed__1,4.333333333333333,1.9720265943665387
CrystalLLM-with-sg,formula_Sc2GaGe2_gen_7244_relaxed__1_relaxed.cif,-0.00097145885,-9.480068676103997e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2GaGe2_gen_7244_relaxed__1_relaxed.cif,-0.70684946,Sc2GaGe2_gen_7244_relaxed__1,4.4,1.3564659966250536
CrystalLLM-with-sg,formula_PrYHgAu_gen_982_relaxed__1_relaxed.cif,-0.00053687394,-0.9943860594689524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYHgAu_gen_982_relaxed__1_relaxed.cif,-0.74193,PrYHgAu_gen_982_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb2InAu3_gen_2730_relaxed__1_relaxed.cif,-0.0013182573,-6.990781688408656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2InAu3_gen_2730_relaxed__1_relaxed.cif,-0.2961637,Rb2InAu3_gen_2730_relaxed__1,6.333333333333333,3.901566636906542
CrystalLLM-with-sg,formula_Pr4GeAs2S_gen_1217_relaxed__1_relaxed.cif,0.16051775,-1.696255721051107,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4GeAs2S_gen_1217_relaxed__1_relaxed.cif,-1.1274176,Pr4GeAs2S_gen_1217_relaxed__1,4.0,3.585685828003181
CrystalLLM-with-sg,formula_Rb2Zn2H3PbS_gen_2041_relaxed__1_relaxed.cif,0.99688196,-0.845193374917,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Zn2H3PbS_gen_2041_relaxed__1_relaxed.cif,-0.524118,Rb2Zn2H3PbS_gen_2041_relaxed__1,1.7777777777777777,0.7856742013183862
CrystalLLM-with-sg,formula_PrMn5Co7_gen_6095_relaxed__1_relaxed.cif,-0.0019635856,-1.344789300577505e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrMn5Co7_gen_6095_relaxed__1_relaxed.cif,-0.02342783,PrMn5Co7_gen_6095_relaxed__1,8.0,2.390457218668787
CrystalLLM-with-sg,formula_Rb6Na3O5_gen_8340_relaxed__1_relaxed.cif,1.0074373,-0.0630633111468715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb6Na3O5_gen_8340_relaxed__1_relaxed.cif,-1.2618845,Rb6Na3O5_gen_8340_relaxed__1,2.923076923076923,1.817078740156572
CrystalLLM-with-sg,formula_RbGaAsO3_gen_7086_relaxed__1_relaxed.cif,0.9976164,-2.0887924127937402e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbGaAsO3_gen_7086_relaxed__1_relaxed.cif,-1.9263613,RbGaAsO3_gen_7086_relaxed__1,2.3333333333333335,0.9428090415820632
CrystalLLM-with-sg,formula_Rb3Tm4AgSe8_gen_8087_relaxed__1_relaxed.cif,0.0026173964,-1.43218985391739,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Tm4AgSe8_gen_8087_relaxed__1_relaxed.cif,-1.2235776,Rb3Tm4AgSe8_gen_8087_relaxed__1,3.8333333333333335,1.8929694486000912
CrystalLLM-with-sg,formula_Rb6Au3Cl_gen_5266_relaxed__1_relaxed.cif,-0.0005753115,-0.0115566790039288,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb6Au3Cl_gen_5266_relaxed__1_relaxed.cif,-0.8556652,Rb6Au3Cl_gen_5266_relaxed__1,3.1333333333333333,1.9618585292749549
CrystalLLM-with-sg,formula_Pr6Ge2PbI3_gen_5727_relaxed__1_relaxed.cif,-0.00048052892,-1.404769708199471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Ge2PbI3_gen_5727_relaxed__1_relaxed.cif,-1.0477823,Pr6Ge2PbI3_gen_5727_relaxed__1,4.444444444444445,0.9558139185602919
CrystalLLM-with-sg,formula_Pr6AlPd5_gen_4203_relaxed__1_relaxed.cif,-0.00056289136,-2.6213189196356845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6AlPd5_gen_4203_relaxed__1_relaxed.cif,-0.5107453,Pr6AlPd5_gen_4203_relaxed__1,3.1538461538461537,2.213460703067409
CrystalLLM-with-sg,formula_Rb3I5_gen_1616_relaxed__1_relaxed.cif,0.99685967,-0.1059876290425826,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3I5_gen_1616_relaxed__1_relaxed.cif,-1.4221787,Rb3I5_gen_1616_relaxed__1,4.285714285714286,1.6225452416572212
CrystalLLM-with-sg,formula_RbAuF7_gen_10458_relaxed__1_relaxed.cif,1.0000237,-1.105346769372482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbAuF7_gen_10458_relaxed__1_relaxed.cif,-1.7462454,RbAuF7_gen_10458_relaxed__1,2.25,2.384848003542364
CrystalLLM-with-sg,formula_Sc2(InNi)3_gen_7439_relaxed__1_relaxed.cif,-0.00093586,-1.091026758901466,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2(InNi)3_gen_7439_relaxed__1_relaxed.cif,-0.26715267,Sc2(InNi)3_gen_7439_relaxed__1,6.333333333333333,2.8674417556808756
CrystalLLM-with-sg,formula_Pr6HgIr2I3_gen_4282_relaxed__1_relaxed.cif,-0.0005813986,-1.1821218733043104,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6HgIr2I3_gen_4282_relaxed__1_relaxed.cif,-0.95253444,Pr6HgIr2I3_gen_4282_relaxed__1,3.0,1.8973665961010275
CrystalLLM-with-sg,formula_Sb3Pd11_gen_1918_relaxed__1_relaxed.cif,-0.0013541915,-1.1071018522943668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sb3Pd11_gen_1918_relaxed__1_relaxed.cif,-0.3084571,Sb3Pd11_gen_1918_relaxed__1,11.636363636363637,0.77138921583987
CrystalLLM-with-sg,formula_PrEr2InO_gen_3321_relaxed__1_relaxed.cif,-0.00050819665,-1.6256083460369313,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrEr2InO_gen_3321_relaxed__1_relaxed.cif,-1.4154801,PrEr2InO_gen_3321_relaxed__1,7.2,2.9933259094191533
CrystalLLM-with-sg,formula_Rb2Hf(AgTe2)2_gen_7962_relaxed__1_relaxed.cif,0.9990562,-1.882974797583886,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Hf(AgTe2)2_gen_7962_relaxed__1_relaxed.cif,-0.9154985,Rb2Hf(AgTe2)2_gen_7962_relaxed__1,4.8,2.4
CrystalLLM-with-sg,formula_Pr3SmHg_gen_8591_relaxed__1_relaxed.cif,-0.0010555983,-6.113616914307042e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3SmHg_gen_8591_relaxed__1_relaxed.cif,-0.16727085,Pr3SmHg_gen_8591_relaxed__1,5.2,1.1661903789690602
CrystalLLM-with-sg,formula_Rb2AlAgI6_gen_9304_relaxed__1_relaxed.cif,0.99974966,-0.4302490359058016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2AlAgI6_gen_9304_relaxed__1_relaxed.cif,-1.0385225,Rb2AlAgI6_gen_9304_relaxed__1,4.2,2.85657137141714
CrystalLLM-with-sg,formula_RbNa4_gen_7936_relaxed__1_relaxed.cif,0.0006216541,6.496252550081946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa4_gen_7936_relaxed__1_relaxed.cif,0.038160235,RbNa4_gen_7936_relaxed__1,5.333333333333333,1.885618083164127
CrystalLLM-with-sg,formula_SbPbAu_gen_6018_relaxed__1_relaxed.cif,-0.00051719695,-0.7037497225021736,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbPbAu_gen_6018_relaxed__1_relaxed.cif,-0.030327857,SbPbAu_gen_6018_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_RbIO3_gen_4872_relaxed__1_relaxed.cif,1.0003223,-0.339691951703256,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbIO3_gen_4872_relaxed__1_relaxed.cif,-0.54213256,RbIO3_gen_4872_relaxed__1,1.5,0.9746794344808963
CrystalLLM-with-sg,formula_Rb3AuS2_gen_8721_relaxed__1_relaxed.cif,-0.0010006502,-5.250804836817371,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3AuS2_gen_8721_relaxed__1_relaxed.cif,0.009544015,Rb3AuS2_gen_8721_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Rb3Ba(OF)2_gen_4202_relaxed__1_relaxed.cif,0.050776966,-1.7749873575635,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Ba(OF)2_gen_4202_relaxed__1_relaxed.cif,-2.3568177,Rb3Ba(OF)2_gen_4202_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Pr3Sm(Tm3Sc)2_gen_11348_relaxed__1_relaxed.cif,-7.6174736e-05,-1.0680113544316872,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Sm(Tm3Sc)2_gen_11348_relaxed__1_relaxed.cif,-0.11804144,Pr3Sm(Tm3Sc)2_gen_11348_relaxed__1,9.666666666666666,0.7453559924999299
CrystalLLM-with-sg,formula_PrNdAu2_gen_8962_relaxed__1_relaxed.cif,0.00054301694,-1.5829168595867606,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdAu2_gen_8962_relaxed__1_relaxed.cif,-0.72523475,PrNdAu2_gen_8962_relaxed__1,5.5,2.179449471770337
CrystalLLM-with-sg,formula_PrY8_gen_960_relaxed__1_relaxed.cif,-0.0008672103,-0.3630820097609483,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrY8_gen_960_relaxed__1_relaxed.cif,0.01573734,PrY8_gen_960_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr5Ag_gen_3229_relaxed__1_relaxed.cif,0.00015193224,-3.2744309554221864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Ag_gen_3229_relaxed__1_relaxed.cif,-0.18535717,Pr5Ag_gen_3229_relaxed__1,3.3333333333333335,2.1343747458109497
CrystalLLM-with-sg,formula_RbPrS2_gen_10173_relaxed__1_relaxed.cif,0.99936724,-8.405780530077444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbPrS2_gen_10173_relaxed__1_relaxed.cif,-2.0713801,RbPrS2_gen_10173_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_Pr4Sb2PbSe_gen_9699_relaxed__1_relaxed.cif,0.0010798052,-0.5498105721816037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Sb2PbSe_gen_9699_relaxed__1_relaxed.cif,-1.4262116,Pr4Sb2PbSe_gen_9699_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Pr4Sm4DyY2Ho_gen_7777_relaxed__1_relaxed.cif,-0.0010662936,-2.274016902598388,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Sm4DyY2Ho_gen_7777_relaxed__1_relaxed.cif,0.13240576,Pr4Sm4DyY2Ho_gen_7777_relaxed__1,7.75,1.7853571071357126
CrystalLLM-with-sg,formula_PrHo2Er4Tm_gen_7208_relaxed__1_relaxed.cif,-0.0009238757,-0.3743679517162368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHo2Er4Tm_gen_7208_relaxed__1_relaxed.cif,0.013612181,PrHo2Er4Tm_gen_7208_relaxed__1,11.833333333333334,0.372677996249965
CrystalLLM-with-sg,formula_PrY5P6_gen_11463_relaxed__1_relaxed.cif,-0.0020610616,-1.3716212924870568,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrY5P6_gen_11463_relaxed__1_relaxed.cif,-1.0336165,PrY5P6_gen_11463_relaxed__1,2.8,2.1354156504062622
CrystalLLM-with-sg,formula_Rb2Sm2HfSe6_gen_11155_relaxed__1_relaxed.cif,0.99678266,-3.454907898614448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Sm2HfSe6_gen_11155_relaxed__1_relaxed.cif,-1.1120592,Rb2Sm2HfSe6_gen_11155_relaxed__1,2.0,1.6903085094570331
CrystalLLM-with-sg,formula_Rb2LiCdCl5_gen_5954_relaxed__1_relaxed.cif,0.9987594,-0.0581780456351139,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2LiCdCl5_gen_5954_relaxed__1_relaxed.cif,-1.7324078,Rb2LiCdCl5_gen_5954_relaxed__1,2.764705882352941,1.698768126846312
CrystalLLM-with-sg,formula_Pr5Nd8Sm2In_gen_1904_relaxed__1_relaxed.cif,1.7933547e-05,-4.6805772664776864e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Nd8Sm2In_gen_1904_relaxed__1_relaxed.cif,-0.37288648,Pr5Nd8Sm2In_gen_1904_relaxed__1,8.444444444444445,1.5713484026367723
CrystalLLM-with-sg,formula_Pr4NdMg_gen_10432_relaxed__1_relaxed.cif,-0.00025046617,-0.6459195885686646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4NdMg_gen_10432_relaxed__1_relaxed.cif,0.020695478,Pr4NdMg_gen_10432_relaxed__1,6.666666666666667,0.4714045207910316
CrystalLLM-with-sg,formula_PtAu2_gen_9830_relaxed__1_relaxed.cif,-0.0005593039,-1.5013498343737344,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PtAu2_gen_9830_relaxed__1_relaxed.cif,0.15312928,PtAu2_gen_9830_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb2Na7CuO6_gen_4757_relaxed__1_relaxed.cif,-0.0016673133,-0.7842960717199889,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Na7CuO6_gen_4757_relaxed__1_relaxed.cif,-0.97018373,Rb2Na7CuO6_gen_4757_relaxed__1,2.111111111111111,1.0999438818457405
CrystalLLM-with-sg,formula_RbZnAsAu_gen_1416_relaxed__1_relaxed.cif,-0.00091040134,-5.0230470791163e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbZnAsAu_gen_1416_relaxed__1_relaxed.cif,-0.3562508,RbZnAsAu_gen_1416_relaxed__1,6.0,2.0
CrystalLLM-with-sg,formula_RbIn3Ge_gen_11372_relaxed__1_relaxed.cif,-0.000665769,-2.960797564543523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbIn3Ge_gen_11372_relaxed__1_relaxed.cif,0.37004605,RbIn3Ge_gen_11372_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_RbS_gen_1976_relaxed__1_relaxed.cif,-0.0006605089,-4.576124583990287,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbS_gen_1976_relaxed__1_relaxed.cif,-0.7141756,RbS_gen_1976_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr3Y4Er5_gen_2632_relaxed__1_relaxed.cif,-0.0011164993,-0.3574143976754452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Y4Er5_gen_2632_relaxed__1_relaxed.cif,0.015837103,Pr3Y4Er5_gen_2632_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr8Ir3PdBr4_gen_597_relaxed__1_relaxed.cif,-0.00032224134,-0.7748427837283997,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Ir3PdBr4_gen_597_relaxed__1_relaxed.cif,-0.767203,Pr8Ir3PdBr4_gen_597_relaxed__1,7.090909090909091,2.7453943400984544
CrystalLLM-with-sg,formula_RbMnZnO3_gen_5106_relaxed__1_relaxed.cif,0.004102692,-1.20265002878791,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMnZnO3_gen_5106_relaxed__1_relaxed.cif,-1.5419475,RbMnZnO3_gen_5106_relaxed__1,2.857142857142857,0.8329931278350429
CrystalLLM-with-sg,formula_Sc3Ga3Si2Rh_gen_1542_relaxed__1_relaxed.cif,-0.00032784045,-2.9153507597784945e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc3Ga3Si2Rh_gen_1542_relaxed__1_relaxed.cif,-0.788486,Sc3Ga3Si2Rh_gen_1542_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Pr6C2Cl3O_gen_6923_relaxed__1_relaxed.cif,0.9996855,-0.7511085836883521,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6C2Cl3O_gen_6923_relaxed__1_relaxed.cif,-2.4405537,Pr6C2Cl3O_gen_6923_relaxed__1,2.4166666666666665,1.0374916331657278
CrystalLLM-with-sg,formula_RbTlV2BrCl7_gen_6364_relaxed__1_relaxed.cif,0.99639666,-0.1976037163626981,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTlV2BrCl7_gen_6364_relaxed__1_relaxed.cif,-1.5349643,RbTlV2BrCl7_gen_6364_relaxed__1,2.2,1.8867962264113207
CrystalLLM-with-sg,formula_PrSmCdPb_gen_3467_relaxed__1_relaxed.cif,-0.0033352412,-1.4016599475586808,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmCdPb_gen_3467_relaxed__1_relaxed.cif,0.009354457,PrSmCdPb_gen_3467_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Rb(Cd2Au)2_gen_103_relaxed__1_relaxed.cif,-0.0031992383,-0.0497160925493604,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb(Cd2Au)2_gen_103_relaxed__1_relaxed.cif,-0.23044322,Rb(Cd2Au)2_gen_103_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Rb2CrInCl6_gen_3179_relaxed__1_relaxed.cif,0.9972559,-1.7395683387303336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CrInCl6_gen_3179_relaxed__1_relaxed.cif,-1.7048261,Rb2CrInCl6_gen_3179_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr3Dy(HoTe2)4_gen_8327_relaxed__1_relaxed.cif,-0.00039567798,-0.5539049556803168,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Dy(HoTe2)4_gen_8327_relaxed__1_relaxed.cif,-1.3424685,Pr3Dy(HoTe2)4_gen_8327_relaxed__1,5.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_Pr5TmTl3_gen_2479_relaxed__1_relaxed.cif,-0.00090063736,-9.538931188467122e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5TmTl3_gen_2479_relaxed__1_relaxed.cif,-0.29044253,Pr5TmTl3_gen_2479_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_RuI4_gen_4784_relaxed__1_relaxed.cif,-0.0011410937,-0.0201667797003497,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RuI4_gen_4784_relaxed__1_relaxed.cif,-0.41683784,RuI4_gen_4784_relaxed__1,1.6,1.2
CrystalLLM-with-sg,formula_PrHI_gen_7738_relaxed__1_relaxed.cif,0.9987668,-8.597939519198549e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHI_gen_7738_relaxed__1_relaxed.cif,-1.1900852,PrHI_gen_7738_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_Rb2BH3_gen_2652_relaxed__1_relaxed.cif,0.9973794,-35.889262323903914,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2BH3_gen_2652_relaxed__1_relaxed.cif,-0.06396626,Rb2BH3_gen_2652_relaxed__1,1.6666666666666667,0.4714045207910317
CrystalLLM-with-sg,formula_RbSc5Te4_gen_11875_relaxed__1_relaxed.cif,-0.0012444779,-0.1945648808157727,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSc5Te4_gen_11875_relaxed__1_relaxed.cif,-0.9497137,RbSc5Te4_gen_11875_relaxed__1,4.833333333333333,1.5723301886761005
CrystalLLM-with-sg,formula_RbLa(PbBr4)2_gen_2239_relaxed__1_relaxed.cif,0.9984646,-0.4323912291229924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLa(PbBr4)2_gen_2239_relaxed__1_relaxed.cif,-1.8212001,RbLa(PbBr4)2_gen_2239_relaxed__1,3.5,1.8027756377319946
CrystalLLM-with-sg,formula_Rb2BaPt_gen_3122_relaxed__1_relaxed.cif,0.0014834441,-0.2328628753129346,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2BaPt_gen_3122_relaxed__1_relaxed.cif,-0.14986914,Rb2BaPt_gen_3122_relaxed__1,2.0,0.7071067811865476
CrystalLLM-with-sg,formula_Pt3Rh_gen_3597_relaxed__1_relaxed.cif,-0.0012745373,-4.046281135157374e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt3Rh_gen_3597_relaxed__1_relaxed.cif,-0.022876829,Pt3Rh_gen_3597_relaxed__1,10.666666666666666,0.4714045207910317
CrystalLLM-with-sg,formula_Pr4Sn2Rh3_gen_5480_relaxed__1_relaxed.cif,-0.0003460124,-0.2845577345169028,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Sn2Rh3_gen_5480_relaxed__1_relaxed.cif,-0.69376254,Pr4Sn2Rh3_gen_5480_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_Sc(AlZn)2_gen_8858_relaxed__1_relaxed.cif,-0.001068756,-1.2952914391820616,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc(AlZn)2_gen_8858_relaxed__1_relaxed.cif,-0.35234553,Sc(AlZn)2_gen_8858_relaxed__1,8.0,3.03315017762062
CrystalLLM-with-sg,formula_Pr3Ag_gen_5729_relaxed__1_relaxed.cif,-0.00081087276,-9.219707240207322e-09,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Ag_gen_5729_relaxed__1_relaxed.cif,-0.14388984,Pr3Ag_gen_5729_relaxed__1,7.0,3.3166247903554
CrystalLLM-with-sg,formula_RbLa3(DySe3)2_gen_35_relaxed__1_relaxed.cif,0.9968008,-0.8931058531027614,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLa3(DySe3)2_gen_35_relaxed__1_relaxed.cif,-1.6062275,RbLa3(DySe3)2_gen_35_relaxed__1,3.2,0.7483314773547882
CrystalLLM-with-sg,formula_Rb4Al2GaGeTe8_gen_5389_relaxed__1_relaxed.cif,0.0067122094,-0.2660014165599829,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Al2GaGeTe8_gen_5389_relaxed__1_relaxed.cif,-0.41796896,Rb4Al2GaGeTe8_gen_5389_relaxed__1,4.285714285714286,0.6998542122237652
CrystalLLM-with-sg,formula_PrDy3(YBi3)2_gen_974_relaxed__1_relaxed.cif,-0.001146961,-6.117088483371314e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy3(YBi3)2_gen_974_relaxed__1_relaxed.cif,-0.74379957,PrDy3(YBi3)2_gen_974_relaxed__1,2.8,0.7483314773547882
CrystalLLM-with-sg,formula_RhS2_gen_3085_relaxed__1_relaxed.cif,0.0023208559,-2.1790684657532666e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RhS2_gen_3085_relaxed__1_relaxed.cif,-0.65592444,RhS2_gen_3085_relaxed__1,2.0,2.0
CrystalLLM-with-sg,formula_RbLaBe2F8_gen_5278_relaxed__1_relaxed.cif,-0.0003864169,-4.497902340559527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLaBe2F8_gen_5278_relaxed__1_relaxed.cif,-3.8998067,RbLaBe2F8_gen_5278_relaxed__1,2.0,1.4142135623730951
CrystalLLM-with-sg,formula_ReOsO12_gen_4544_relaxed__1_relaxed.cif,0.99840736,-1.0650626631834637,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReOsO12_gen_4544_relaxed__1_relaxed.cif,-1.3046964,ReOsO12_gen_4544_relaxed__1,1.5384615384615385,1.08240363688233
CrystalLLM-with-sg,formula_PrNiP_gen_2281_relaxed__1_relaxed.cif,-0.0013253912,-0.0865025837230319,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNiP_gen_2281_relaxed__1_relaxed.cif,-1.1455854,PrNiP_gen_2281_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_Pr4OsC4_gen_7465_relaxed__1_relaxed.cif,-0.0007540472,-1.004487387527413e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4OsC4_gen_7465_relaxed__1_relaxed.cif,-0.102974184,Pr4OsC4_gen_7465_relaxed__1,2.5,0.8660254037844386
CrystalLLM-with-sg,formula_RbNa4Hg5_gen_5282_relaxed__1_relaxed.cif,-0.0032570623,-0.285537489081073,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa4Hg5_gen_5282_relaxed__1_relaxed.cif,-0.24508944,RbNa4Hg5_gen_5282_relaxed__1,4.722222222222222,1.1928283640879938
CrystalLLM-with-sg,formula_Pr3SmY3S8_gen_7632_relaxed__1_relaxed.cif,-0.0012304373,-1.3096112172935632e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3SmY3S8_gen_7632_relaxed__1_relaxed.cif,-2.2266843,Pr3SmY3S8_gen_7632_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_RbCuAu2I5_gen_6984_relaxed__1_relaxed.cif,1.0000197,-0.1404788075251452,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCuAu2I5_gen_6984_relaxed__1_relaxed.cif,-0.4730695,RbCuAu2I5_gen_6984_relaxed__1,2.625,1.2183492931011204
CrystalLLM-with-sg,formula_Sc2ZnPb3_gen_8938_relaxed__1_relaxed.cif,-0.001122456,-2.218048815010404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2ZnPb3_gen_8938_relaxed__1_relaxed.cif,-0.037063748,Sc2ZnPb3_gen_8938_relaxed__1,2.8,1.6
CrystalLLM-with-sg,formula_Pr6Bi2Os_gen_219_relaxed__1_relaxed.cif,-0.001203306,-8.615060639509697e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Bi2Os_gen_219_relaxed__1_relaxed.cif,-0.48182753,Pr6Bi2Os_gen_219_relaxed__1,6.333333333333333,3.197221015541813
CrystalLLM-with-sg,formula_Sb3Pd7_gen_5765_relaxed__1_relaxed.cif,-0.00065261126,-9.773783344446537e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sb3Pd7_gen_5765_relaxed__1_relaxed.cif,-0.47784927,Sb3Pd7_gen_5765_relaxed__1,6.285714285714286,0.8247860988423225
CrystalLLM-with-sg,formula_Rb3CeTl3F8_gen_4487_relaxed__1_relaxed.cif,0.99776804,-0.1292565774984251,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3CeTl3F8_gen_4487_relaxed__1_relaxed.cif,-2.82084,Rb3CeTl3F8_gen_4487_relaxed__1,2.5,1.6072751268321592
CrystalLLM-with-sg,formula_Pr5HoEr2Tm3_gen_10863_relaxed__1_relaxed.cif,-0.0007510744,-1.0513467863356205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5HoEr2Tm3_gen_10863_relaxed__1_relaxed.cif,0.13839418,Pr5HoEr2Tm3_gen_10863_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_Rb2Pt3_gen_3375_relaxed__1_relaxed.cif,-0.004146155,-0.8875284207577694,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Pt3_gen_3375_relaxed__1_relaxed.cif,0.0071969926,Rb2Pt3_gen_3375_relaxed__1,3.0,0.7071067811865476
CrystalLLM-with-sg,formula_RbTlIn_gen_1569_relaxed__1_relaxed.cif,-0.0014880002,-0.2088676810425496,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTlIn_gen_1569_relaxed__1_relaxed.cif,0.43744,RbTlIn_gen_1569_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_RbLiSe2_gen_6272_relaxed__1_relaxed.cif,0.9949076,-0.590569446190195,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiSe2_gen_6272_relaxed__1_relaxed.cif,-1.2276958,RbLiSe2_gen_6272_relaxed__1,4.25,1.6393596310755
CrystalLLM-with-sg,formula_Rb4BrCl3_gen_1458_relaxed__1_relaxed.cif,0.9989027,-2.3804014186568976,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4BrCl3_gen_1458_relaxed__1_relaxed.cif,-0.99194014,Rb4BrCl3_gen_1458_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_Sc2IrRh_gen_5297_relaxed__1_relaxed.cif,-0.00030440465,-1.3179605276720496e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2IrRh_gen_5297_relaxed__1_relaxed.cif,-1.0181701,Sc2IrRh_gen_5297_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr5Cd_gen_11405_relaxed__1_relaxed.cif,-0.0012591407,-1.8303212273582925,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Cd_gen_11405_relaxed__1_relaxed.cif,0.050690934,Pr5Cd_gen_11405_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_Rb6H3Au2Br_gen_4215_relaxed__1_relaxed.cif,0.99763143,-1.8369533544890984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb6H3Au2Br_gen_4215_relaxed__1_relaxed.cif,-0.98977923,Rb6H3Au2Br_gen_4215_relaxed__1,4.0,2.5584085962673253
CrystalLLM-with-sg,formula_Rb3Ba2TeO6_gen_7685_relaxed__1_relaxed.cif,-0.0027998798,2.752527684004512e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Ba2TeO6_gen_7685_relaxed__1_relaxed.cif,-1.8093053,Rb3Ba2TeO6_gen_7685_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Rb2LiTlBr4_gen_4994_relaxed__1_relaxed.cif,0.99768364,-0.9386365428859368,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2LiTlBr4_gen_4994_relaxed__1_relaxed.cif,-1.69755,Rb2LiTlBr4_gen_4994_relaxed__1,3.1538461538461537,1.4595127662315597
CrystalLLM-with-sg,formula_PrNdDy5Er_gen_8582_relaxed__1_relaxed.cif,-0.00056213886,-2.0360601187134235,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdDy5Er_gen_8582_relaxed__1_relaxed.cif,1.0629754,PrNdDy5Er_gen_8582_relaxed__1,2.6666666666666665,0.9428090415820634
CrystalLLM-with-sg,formula_Pr3Co2Si7_gen_7972_relaxed__1_relaxed.cif,0.00078947097,-0.0282321418051659,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Co2Si7_gen_7972_relaxed__1_relaxed.cif,-0.6135566,Pr3Co2Si7_gen_7972_relaxed__1,4.769230769230769,1.7608497141937842
CrystalLLM-with-sg,formula_PrHo2In_gen_11499_relaxed__1_relaxed.cif,-0.00051373616,-3.6875272076376814e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHo2In_gen_11499_relaxed__1_relaxed.cif,-0.262703,PrHo2In_gen_11499_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr3Mg2Tl_gen_8315_relaxed__1_relaxed.cif,-0.0002981797,-8.11621919340232e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Mg2Tl_gen_8315_relaxed__1_relaxed.cif,-0.22962283,Pr3Mg2Tl_gen_8315_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Sc2SnRh2_gen_11819_relaxed__1_relaxed.cif,0.0014813244,-2.896508301321549,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2SnRh2_gen_11819_relaxed__1_relaxed.cif,-0.6670989,Sc2SnRh2_gen_11819_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_PrInPt4_gen_11790_relaxed__1_relaxed.cif,-0.0012736544,-0.9729428069114836,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrInPt4_gen_11790_relaxed__1_relaxed.cif,-0.75427616,PrInPt4_gen_11790_relaxed__1,6.333333333333333,4.749268949591669
CrystalLLM-with-sg,formula_Rb2SbPt2_gen_9363_relaxed__1_relaxed.cif,0.9045464,-1.4434170159614166,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2SbPt2_gen_9363_relaxed__1_relaxed.cif,-0.38450992,Rb2SbPt2_gen_9363_relaxed__1,6.4,3.7735924528226414
CrystalLLM-with-sg,formula_Pr4SmY5Tm2_gen_7232_relaxed__1_relaxed.cif,-0.0010710582,-0.3886148317807756,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4SmY5Tm2_gen_7232_relaxed__1_relaxed.cif,0.048763365,Pr4SmY5Tm2_gen_7232_relaxed__1,6.857142857142857,2.294625486315573
CrystalLLM-with-sg,formula_Pr8Tl2Os_gen_1235_relaxed__1_relaxed.cif,-0.0021619238,-7.79415735339444e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Tl2Os_gen_1235_relaxed__1_relaxed.cif,-0.13853902,Pr8Tl2Os_gen_1235_relaxed__1,2.25,1.479019945774904
CrystalLLM-with-sg,formula_Rb3Dy3YTe8_gen_4375_relaxed__1_relaxed.cif,0.99925625,-2.820785006561513,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Dy3YTe8_gen_4375_relaxed__1_relaxed.cif,-1.3168821,Rb3Dy3YTe8_gen_4375_relaxed__1,3.111111111111111,1.8525924445036743
CrystalLLM-with-sg,formula_PrDyErLu_gen_6955_relaxed__1_relaxed.cif,-0.0010145158,1.888561206478308e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDyErLu_gen_6955_relaxed__1_relaxed.cif,0.019099459,PrDyErLu_gen_6955_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_RbCrPbBr6_gen_212_relaxed__1_relaxed.cif,0.99326503,-0.3587224361592184,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCrPbBr6_gen_212_relaxed__1_relaxed.cif,-1.4238102,RbCrPbBr6_gen_212_relaxed__1,2.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_RbFeHgBr6_gen_11973_relaxed__1_relaxed.cif,-0.0020153373,-0.017677221684701,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbFeHgBr6_gen_11973_relaxed__1_relaxed.cif,-1.0268538,RbFeHgBr6_gen_11973_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_RbSr2Mn2O4_gen_3914_relaxed__1_relaxed.cif,0.0018640794,-3.0760039392718426,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSr2Mn2O4_gen_3914_relaxed__1_relaxed.cif,-1.7964925,RbSr2Mn2O4_gen_3914_relaxed__1,2.0,1.0954451150103321
CrystalLLM-with-sg,formula_RbTl2GaI4_gen_5928_relaxed__1_relaxed.cif,0.99800766,-0.2401632549597444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl2GaI4_gen_5928_relaxed__1_relaxed.cif,-0.82347107,RbTl2GaI4_gen_5928_relaxed__1,2.2857142857142856,1.4846149779161806
CrystalLLM-with-sg,formula_Pr3DyHoEr_gen_799_relaxed__1_relaxed.cif,-0.0010211356,-1.4466864304583205,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3DyHoEr_gen_799_relaxed__1_relaxed.cif,0.03688146,Pr3DyHoEr_gen_799_relaxed__1,9.2,1.9390719429665315
CrystalLLM-with-sg,formula_Sc2GaCu_gen_5673_relaxed__1_relaxed.cif,-0.0015405566,-6.289081909186375e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2GaCu_gen_5673_relaxed__1_relaxed.cif,-0.45385057,Sc2GaCu_gen_5673_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_PrErAg_gen_6912_relaxed__1_relaxed.cif,7.6659024e-05,-0.6905209751876185,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrErAg_gen_6912_relaxed__1_relaxed.cif,-0.21341974,PrErAg_gen_6912_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_RbTbZn2F8_gen_5529_relaxed__1_relaxed.cif,1.0021799,-0.5237050918112331,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTbZn2F8_gen_5529_relaxed__1_relaxed.cif,-3.281281,RbTbZn2F8_gen_5529_relaxed__1,2.8333333333333335,1.7716909687891083
CrystalLLM-with-sg,formula_Rb5(AgCl4)3_gen_2530_relaxed__1_relaxed.cif,0.9994353,-0.2712421596251566,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5(AgCl4)3_gen_2530_relaxed__1_relaxed.cif,-1.5892661,Rb5(AgCl4)3_gen_2530_relaxed__1,2.5555555555555554,1.9782770905294282
CrystalLLM-with-sg,formula_Rb4Tl3CdAs4_gen_5445_relaxed__1_relaxed.cif,-0.0015467443,-0.432997890106991,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Tl3CdAs4_gen_5445_relaxed__1_relaxed.cif,-0.20372652,Rb4Tl3CdAs4_gen_5445_relaxed__1,3.0,1.8257418583505538
CrystalLLM-with-sg,formula_Pr3Y5Ru2_gen_5863_relaxed__1_relaxed.cif,-0.0005220473,-0.975465399824817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Y5Ru2_gen_5863_relaxed__1_relaxed.cif,-0.24192324,Pr3Y5Ru2_gen_5863_relaxed__1,4.909090909090909,2.0205555246266247
CrystalLLM-with-sg,formula_Sc(InRh)2_gen_4879_relaxed__1_relaxed.cif,-0.0008138642,-2.7485994578486093,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc(InRh)2_gen_4879_relaxed__1_relaxed.cif,-0.30329925,Sc(InRh)2_gen_4879_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb2NdGeTe4_gen_6164_relaxed__1_relaxed.cif,0.9996216,-0.1143363712963314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2NdGeTe4_gen_6164_relaxed__1_relaxed.cif,-1.144804,Rb2NdGeTe4_gen_6164_relaxed__1,2.875,1.6909686573085854
CrystalLLM-with-sg,formula_Ru3O4F11_gen_8819_relaxed__1_relaxed.cif,0.9981686,-0.0698495583168844,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Ru3O4F11_gen_8819_relaxed__1_relaxed.cif,-1.7998297,Ru3O4F11_gen_8819_relaxed__1,2.6875,1.529654781315052
CrystalLLM-with-sg,formula_SbPb2Br_gen_8697_relaxed__1_relaxed.cif,0.00031196326,-0.6122045064142964,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbPb2Br_gen_8697_relaxed__1_relaxed.cif,-0.5832723,SbPb2Br_gen_8697_relaxed__1,1.6666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_Pr4Zn4GaAg_gen_126_relaxed__1_relaxed.cif,-0.0012206696,-2.3730024709710387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Zn4GaAg_gen_126_relaxed__1_relaxed.cif,-0.19033124,Pr4Zn4GaAg_gen_126_relaxed__1,2.6666666666666665,1.4907119849998596
CrystalLLM-with-sg,formula_Rb3Na2Br5_gen_9282_relaxed__1_relaxed.cif,1.0014083,-1.345447488193314,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Na2Br5_gen_9282_relaxed__1_relaxed.cif,-1.7891043,Rb3Na2Br5_gen_9282_relaxed__1,2.2222222222222223,0.9162456945817024
CrystalLLM-with-sg,formula_RbFeBr4_gen_3480_relaxed__1_relaxed.cif,-0.00022980571,-0.4685539695275567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbFeBr4_gen_3480_relaxed__1_relaxed.cif,-1.2202411,RbFeBr4_gen_3480_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_Pr8Ru3PtI4_gen_9356_relaxed__1_relaxed.cif,-0.000433214,-1.3033341205881513e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Ru3PtI4_gen_9356_relaxed__1_relaxed.cif,-0.8113415,Pr8Ru3PtI4_gen_9356_relaxed__1,5.142857142857143,1.3552618543578765
CrystalLLM-with-sg,formula_RbPrMgTe3_gen_7889_relaxed__1_relaxed.cif,0.99839497,-0.5845221786941656,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbPrMgTe3_gen_7889_relaxed__1_relaxed.cif,-1.3550198,RbPrMgTe3_gen_7889_relaxed__1,3.6666666666666665,1.1055415967851332
CrystalLLM-with-sg,formula_Rb2ScTe3_gen_3271_relaxed__1_relaxed.cif,-0.0026643202,-1.467761509353058e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2ScTe3_gen_3271_relaxed__1_relaxed.cif,-1.3587799,Rb2ScTe3_gen_3271_relaxed__1,4.5,1.6583123951777
CrystalLLM-with-sg,formula_RuW2_gen_580_relaxed__1_relaxed.cif,-0.0016105436,-0.5960269588229302,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RuW2_gen_580_relaxed__1_relaxed.cif,-0.03242907,RuW2_gen_580_relaxed__1,10.0,1.0
CrystalLLM-with-sg,formula_Rb3Mn2F7_gen_9025_relaxed__1_relaxed.cif,0.708923,-3.007185443146661,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Mn2F7_gen_9025_relaxed__1_relaxed.cif,-2.6974273,Rb3Mn2F7_gen_9025_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_PrEu2Mg_gen_7747_relaxed__1_relaxed.cif,-0.0014010966,-2.266790738996461,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrEu2Mg_gen_7747_relaxed__1_relaxed.cif,0.028912231,PrEu2Mg_gen_7747_relaxed__1,9.0,2.1213203435596424
CrystalLLM-with-sg,formula_Pr4GeSBr2_gen_3307_relaxed__1_relaxed.cif,1.0001537,-9.275715727483048e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4GeSBr2_gen_3307_relaxed__1_relaxed.cif,-1.9164692,Pr4GeSBr2_gen_3307_relaxed__1,4.888888888888889,0.9938079899999065
CrystalLLM-with-sg,formula_PrSmHgAs_gen_5805_relaxed__1_relaxed.cif,-0.0009621084,-0.8401065105399066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmHgAs_gen_5805_relaxed__1_relaxed.cif,-0.8518884,PrSmHgAs_gen_5805_relaxed__1,7.25,0.4330127018922193
CrystalLLM-with-sg,formula_Pr3Dy3Y10_gen_8820_relaxed__1_relaxed.cif,-0.0011721477,-0.0709195354952665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Dy3Y10_gen_8820_relaxed__1_relaxed.cif,0.059795767,Pr3Dy3Y10_gen_8820_relaxed__1,8.375,0.6959705453537527
CrystalLLM-with-sg,formula_PrYHo_gen_2976_relaxed__1_relaxed.cif,-0.001040224,-1.0938435531760482,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYHo_gen_2976_relaxed__1_relaxed.cif,1.0869998,PrYHo_gen_2976_relaxed__1,3.3333333333333335,1.247219128924647
CrystalLLM-with-sg,formula_Pr3GaGe3_gen_7949_relaxed__1_relaxed.cif,-0.00076659024,-0.0541847341481848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3GaGe3_gen_7949_relaxed__1_relaxed.cif,-0.820274,Pr3GaGe3_gen_7949_relaxed__1,4.8,3.54400902933387
CrystalLLM-with-sg,formula_Rb2AgAuCl6_gen_2764_relaxed__1_relaxed.cif,0.99632895,-2.279256067522801,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2AgAuCl6_gen_2764_relaxed__1_relaxed.cif,-0.8507353,Rb2AgAuCl6_gen_2764_relaxed__1,2.4,2.8000000000000003
CrystalLLM-with-sg,formula_Rb2TbSnCl6_gen_6295_relaxed__1_relaxed.cif,0.997632,-2.2872729301016763,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TbSnCl6_gen_6295_relaxed__1_relaxed.cif,-2.14736,Rb2TbSnCl6_gen_6295_relaxed__1,2.375,1.5761900266148114
CrystalLLM-with-sg,formula_Sc2CoNi_gen_6604_relaxed__1_relaxed.cif,-0.00079291686,-7.559351035992708e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2CoNi_gen_6604_relaxed__1_relaxed.cif,-0.43533352,Sc2CoNi_gen_6604_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ReIrRu2_gen_8920_relaxed__1_relaxed.cif,-0.0019554421,-1.619018747315142e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReIrRu2_gen_8920_relaxed__1_relaxed.cif,-0.16811469,ReIrRu2_gen_8920_relaxed__1,8.0,4.242640687119285
CrystalLLM-with-sg,formula_Sc2NbAg_gen_3235_relaxed__1_relaxed.cif,0.00037023053,-2.9238077812122585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2NbAg_gen_3235_relaxed__1_relaxed.cif,-0.059076115,Sc2NbAg_gen_3235_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Sc3P4Rh5_gen_4630_relaxed__1_relaxed.cif,-0.0011242591,-4.470146231569252,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc3P4Rh5_gen_4630_relaxed__1_relaxed.cif,-1.1358669,Sc3P4Rh5_gen_4630_relaxed__1,3.6923076923076925,1.3234346564680963
CrystalLLM-with-sg,formula_RbErInO3_gen_1430_relaxed__1_relaxed.cif,1.0000306,-5.270901465026858,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbErInO3_gen_1430_relaxed__1_relaxed.cif,-2.6700711,RbErInO3_gen_1430_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Pr3NiOsBr3_gen_3060_relaxed__1_relaxed.cif,1.0003781,-1.6777637636920146,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3NiOsBr3_gen_3060_relaxed__1_relaxed.cif,-1.3340132,Pr3NiOsBr3_gen_3060_relaxed__1,2.5555555555555554,1.4229164972072998
CrystalLLM-with-sg,formula_Rb3Tl_gen_10124_relaxed__1_relaxed.cif,-0.0031645894,0.0,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Tl_gen_10124_relaxed__1_relaxed.cif,,Rb3Tl_gen_10124_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb2Sb2Au_gen_3136_relaxed__1_relaxed.cif,-0.0026625656,-0.3502604660328377,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Sb2Au_gen_3136_relaxed__1_relaxed.cif,-0.5048101,Rb2Sb2Au_gen_3136_relaxed__1,4.0,1.7888543819998317
CrystalLLM-with-sg,formula_Rb3Tl3SnI8_gen_335_relaxed__1_relaxed.cif,0.0015511997,-1.0178479777125276,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Tl3SnI8_gen_335_relaxed__1_relaxed.cif,-0.38954473,Rb3Tl3SnI8_gen_335_relaxed__1,5.4,2.3748684174075834
CrystalLLM-with-sg,formula_ReRh3_gen_637_relaxed__1_relaxed.cif,-0.0023154318,-3.418298229489159,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReRh3_gen_637_relaxed__1_relaxed.cif,-0.022381395,ReRh3_gen_637_relaxed__1,10.0,1.4142135623730951
CrystalLLM-with-sg,formula_Pr7TmRh3_gen_8955_relaxed__1_relaxed.cif,-0.0006480515,-5.5699780569243184e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr7TmRh3_gen_8955_relaxed__1_relaxed.cif,-0.63701564,Pr7TmRh3_gen_8955_relaxed__1,4.125,1.2686114456365274
CrystalLLM-with-sg,formula_PrEr2TmAs4_gen_8497_relaxed__1_relaxed.cif,-0.000920251,-2.4692796814575595,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrEr2TmAs4_gen_8497_relaxed__1_relaxed.cif,-0.87069774,PrEr2TmAs4_gen_8497_relaxed__1,3.0,1.6583123951777
CrystalLLM-with-sg,formula_Pr4PtSCl2_gen_9223_relaxed__1_relaxed.cif,0.009310778,-6.534852298146418e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4PtSCl2_gen_9223_relaxed__1_relaxed.cif,-1.8399158,Pr4PtSCl2_gen_9223_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_RuPtW2_gen_160_relaxed__1_relaxed.cif,-0.00083481893,-3.1886043267289845,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RuPtW2_gen_160_relaxed__1_relaxed.cif,0.07349987,RuPtW2_gen_160_relaxed__1,6.5,0.5
CrystalLLM-with-sg,formula_RbLiCe2(AgBr6)2_gen_11209_relaxed__1_relaxed.cif,0.99741006,-2.314481327935788,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiCe2(AgBr6)2_gen_11209_relaxed__1_relaxed.cif,-1.6766998,RbLiCe2(AgBr6)2_gen_11209_relaxed__1,5.333333333333333,1.49071198499986
CrystalLLM-with-sg,formula_Pr8TmRu2_gen_10498_relaxed__1_relaxed.cif,-0.000634104,-0.4438088289188753,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8TmRu2_gen_10498_relaxed__1_relaxed.cif,-0.09008841,Pr8TmRu2_gen_10498_relaxed__1,4.545454545454546,3.114880308911239
CrystalLLM-with-sg,formula_RbBa2Tl_gen_9143_relaxed__1_relaxed.cif,-0.0028984323,-0.1480624899507638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbBa2Tl_gen_9143_relaxed__1_relaxed.cif,-0.20773493,RbBa2Tl_gen_9143_relaxed__1,4.0,1.5811388300841898
CrystalLLM-with-sg,formula_Pr5Zn2Te_gen_8622_relaxed__1_relaxed.cif,0.0006462522,-1.597057600042453,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Zn2Te_gen_8622_relaxed__1_relaxed.cif,-0.33026505,Pr5Zn2Te_gen_8622_relaxed__1,2.0,1.0
CrystalLLM-with-sg,formula_PrYHo2_gen_836_relaxed__1_relaxed.cif,-0.0011606365,-0.4057851243646216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYHo2_gen_836_relaxed__1_relaxed.cif,0.04050605,PrYHo2_gen_836_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr4GaTe2P_gen_11807_relaxed__1_relaxed.cif,-8.850172e-05,-1.2668840127146883,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4GaTe2P_gen_11807_relaxed__1_relaxed.cif,-1.2502804,Pr4GaTe2P_gen_11807_relaxed__1,2.6,1.624807680927192
CrystalLLM-with-sg,formula_PrGe_gen_7502_relaxed__1_relaxed.cif,0.00020955876,-4.306750092465562,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrGe_gen_7502_relaxed__1_relaxed.cif,-0.66137946,PrGe_gen_7502_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Rb2CuSb3_gen_7204_relaxed__1_relaxed.cif,0.00022038072,-0.1377034326554894,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CuSb3_gen_7204_relaxed__1_relaxed.cif,-0.3595869,Rb2CuSb3_gen_7204_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_Pr3FeO6_gen_3300_relaxed__1_relaxed.cif,0.99998987,-1.266967088376996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3FeO6_gen_3300_relaxed__1_relaxed.cif,-3.2011821,Pr3FeO6_gen_3300_relaxed__1,2.6,2.0591260281974
CrystalLLM-with-sg,formula_Rb3TlCd3F8_gen_8060_relaxed__1_relaxed.cif,0.99837387,-0.068867776775174,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3TlCd3F8_gen_8060_relaxed__1_relaxed.cif,-2.4713736,Rb3TlCd3F8_gen_8060_relaxed__1,2.4,1.4047538337136987
CrystalLLM-with-sg,formula_Sb2Au_gen_5401_relaxed__1_relaxed.cif,-0.00022743642,-5.823998013520937e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sb2Au_gen_5401_relaxed__1_relaxed.cif,-0.20280924,Sb2Au_gen_5401_relaxed__1,4.666666666666667,0.9428090415820634
CrystalLLM-with-sg,formula_PrEuHgPb_gen_11257_relaxed__1_relaxed.cif,-0.000564754,-0.9713388056507336,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrEuHgPb_gen_11257_relaxed__1_relaxed.cif,-0.59857446,PrEuHgPb_gen_11257_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_RbNaIn3Ga_gen_5405_relaxed__1_relaxed.cif,-0.001607392,-0.0297284779887245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNaIn3Ga_gen_5405_relaxed__1_relaxed.cif,-0.18608817,RbNaIn3Ga_gen_5405_relaxed__1,3.727272727272727,1.9582417480489103
CrystalLLM-with-sg,formula_RbTl2MoBr8_gen_3816_relaxed__1_relaxed.cif,0.99842536,-0.1946813879322389,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl2MoBr8_gen_3816_relaxed__1_relaxed.cif,-1.2490263,RbTl2MoBr8_gen_3816_relaxed__1,2.8,1.7204650534085253
CrystalLLM-with-sg,formula_PrSm3Tl4_gen_1851_relaxed__1_relaxed.cif,-9.211525e-05,-0.0980635908077333,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSm3Tl4_gen_1851_relaxed__1_relaxed.cif,-0.39503706,PrSm3Tl4_gen_1851_relaxed__1,6.5,0.5
CrystalLLM-with-sg,formula_RbCdSnAu2_gen_11908_relaxed__1_relaxed.cif,-0.0007072091,-0.7227697518269404,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCdSnAu2_gen_11908_relaxed__1_relaxed.cif,-0.21680778,RbCdSnAu2_gen_11908_relaxed__1,2.5,1.5
CrystalLLM-with-sg,formula_Rb3I7_gen_10443_relaxed__1_relaxed.cif,0.99747777,-0.2716455186862048,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3I7_gen_10443_relaxed__1_relaxed.cif,-1.0412474,Rb3I7_gen_10443_relaxed__1,3.0,1.6733200530681511
CrystalLLM-with-sg,formula_Rb2AgSn2Se7_gen_270_relaxed__1_relaxed.cif,-0.0011483282,-2.295335085909041,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2AgSn2Se7_gen_270_relaxed__1_relaxed.cif,-0.49435404,Rb2AgSn2Se7_gen_270_relaxed__1,2.857142857142857,3.0904725218262765
CrystalLLM-with-sg,formula_PrDy3H_gen_7277_relaxed__1_relaxed.cif,-8.670241e-05,-1.7327045042228336e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy3H_gen_7277_relaxed__1_relaxed.cif,-0.20967415,PrDy3H_gen_7277_relaxed__1,4.8,3.919183588453085
CrystalLLM-with-sg,formula_Pr7Nd2HoEr2_gen_110_relaxed__1_relaxed.cif,-0.00083035976,-0.0348945134398923,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr7Nd2HoEr2_gen_110_relaxed__1_relaxed.cif,0.031328008,Pr7Nd2HoEr2_gen_110_relaxed__1,9.416666666666666,1.6051133570215186
CrystalLLM-with-sg,formula_RbNaAgBr3_gen_1209_relaxed__1_relaxed.cif,0.99786544,-0.0570132369024067,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNaAgBr3_gen_1209_relaxed__1_relaxed.cif,-1.4499481,RbNaAgBr3_gen_1209_relaxed__1,2.8333333333333335,1.7716909687891083
CrystalLLM-with-sg,formula_Pr5Nd6Y2In3_gen_10399_relaxed__1_relaxed.cif,7.5787306e-05,-0.0249468370519337,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Nd6Y2In3_gen_10399_relaxed__1_relaxed.cif,-0.41013047,Pr5Nd6Y2In3_gen_10399_relaxed__1,5.333333333333333,2.3570226039551585
CrystalLLM-with-sg,formula_PrGeRu2C_gen_11903_relaxed__1_relaxed.cif,-0.0013431534,-2.703096361515712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrGeRu2C_gen_11903_relaxed__1_relaxed.cif,-0.338818,PrGeRu2C_gen_11903_relaxed__1,2.25,0.4330127018922193
CrystalLLM-with-sg,formula_PrSn3Rh_gen_2889_relaxed__1_relaxed.cif,0.0008928478,-2.721930180842768,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSn3Rh_gen_2889_relaxed__1_relaxed.cif,0.032841384,PrSn3Rh_gen_2889_relaxed__1,2.8,1.9390719429665315
CrystalLLM-with-sg,formula_Pr3EuMgTi3O12_gen_992_relaxed__1_relaxed.cif,1.0038793,-0.1705316244659306,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3EuMgTi3O12_gen_992_relaxed__1_relaxed.cif,-3.5229588,Pr3EuMgTi3O12_gen_992_relaxed__1,2.5,1.5329709716755893
CrystalLLM-with-sg,formula_PrDyErCd_gen_994_relaxed__1_relaxed.cif,-0.00077562407,-0.017123199298213,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDyErCd_gen_994_relaxed__1_relaxed.cif,-0.1546433,PrDyErCd_gen_994_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_Pr3Ho3Sc2_gen_1634_relaxed__1_relaxed.cif,-0.0013186969,-3.195675473482785,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Ho3Sc2_gen_1634_relaxed__1_relaxed.cif,0.44210872,Pr3Ho3Sc2_gen_1634_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Rb2Tl3(CuCl4)3_gen_3781_relaxed__1_relaxed.cif,1.000519,-0.2661451457073912,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Tl3(CuCl4)3_gen_3781_relaxed__1_relaxed.cif,-1.222914,Rb2Tl3(CuCl4)3_gen_3781_relaxed__1,2.55,1.7741194999210173
CrystalLLM-with-sg,formula_PrNdZnCu_gen_10860_relaxed__1_relaxed.cif,-0.0021188967,-3.557858536567893,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdZnCu_gen_10860_relaxed__1_relaxed.cif,0.70723534,PrNdZnCu_gen_10860_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbVAgS4_gen_11214_relaxed__1_relaxed.cif,0.9985813,-1.6643078037267828e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbVAgS4_gen_11214_relaxed__1_relaxed.cif,-1.0478072,RbVAgS4_gen_11214_relaxed__1,3.142857142857143,3.0904725218262765
CrystalLLM-with-sg,formula_Rb2NaHg_gen_373_relaxed__1_relaxed.cif,-0.0005051829,-9.890290413096385e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2NaHg_gen_373_relaxed__1_relaxed.cif,0.015969887,Rb2NaHg_gen_373_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb2LaErSe4_gen_11701_relaxed__1_relaxed.cif,0.9996346,-3.2824220244123223,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2LaErSe4_gen_11701_relaxed__1_relaxed.cif,-1.5170648,Rb2LaErSe4_gen_11701_relaxed__1,2.75,1.6393596310755
CrystalLLM-with-sg,formula_RbErCuSe3_gen_1279_relaxed__1_relaxed.cif,0.9991338,-7.802566001903673e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbErCuSe3_gen_1279_relaxed__1_relaxed.cif,-1.3664528,RbErCuSe3_gen_1279_relaxed__1,3.6666666666666665,1.5986105077709065
CrystalLLM-with-sg,formula_Pr6Pt2Au3_gen_11282_relaxed__1_relaxed.cif,0.00019416958,-0.9855878743512472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Pt2Au3_gen_11282_relaxed__1_relaxed.cif,-0.687379,Pr6Pt2Au3_gen_11282_relaxed__1,3.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Sb9Pd2Rh3_gen_10151_relaxed__1_relaxed.cif,0.00019539893,-0.3826809509268204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sb9Pd2Rh3_gen_10151_relaxed__1_relaxed.cif,-0.5426827,Sb9Pd2Rh3_gen_10151_relaxed__1,4.4375,1.0588171466310885
CrystalLLM-with-sg,formula_PrMg6Tl7_gen_2490_relaxed__1_relaxed.cif,-0.00025783852,-5.979344001906975e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrMg6Tl7_gen_2490_relaxed__1_relaxed.cif,-0.3506607,PrMg6Tl7_gen_2490_relaxed__1,7.8,2.3579652245103193
CrystalLLM-with-sg,formula_Pr8TeIr(RhBr2)2_gen_8189_relaxed__1_relaxed.cif,0.00042915344,2.6879823271314857e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8TeIr(RhBr2)2_gen_8189_relaxed__1_relaxed.cif,-1.2182368,Pr8TeIr(RhBr2)2_gen_8189_relaxed__1,3.6666666666666665,1.5456030825826172
CrystalLLM-with-sg,formula_SbPtSe_gen_11015_relaxed__1_relaxed.cif,6.0599297e-05,-0.1032697178308214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbPtSe_gen_11015_relaxed__1_relaxed.cif,-0.6212653,SbPtSe_gen_11015_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Rb4Ag2PdBr11_gen_4287_relaxed__1_relaxed.cif,0.99524295,-0.274523788759945,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Ag2PdBr11_gen_4287_relaxed__1_relaxed.cif,-1.0616658,Rb4Ag2PdBr11_gen_4287_relaxed__1,2.4444444444444446,1.7069212773041351
CrystalLLM-with-sg,formula_Rb2GeHO4_gen_8852_relaxed__1_relaxed.cif,0.9981364,-4.798235285968043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2GeHO4_gen_8852_relaxed__1_relaxed.cif,-1.7758559,Rb2GeHO4_gen_8852_relaxed__1,2.875,2.521780125229002
CrystalLLM-with-sg,formula_RbSnAu2_gen_10635_relaxed__1_relaxed.cif,0.0012171678,-7.673913744359338e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSnAu2_gen_10635_relaxed__1_relaxed.cif,-0.32744452,RbSnAu2_gen_10635_relaxed__1,5.5,0.8660254037844386
CrystalLLM-with-sg,formula_RbLi2GaI6_gen_10840_relaxed__1_relaxed.cif,0.9977528,-0.8245075964634737,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLi2GaI6_gen_10840_relaxed__1_relaxed.cif,-1.1943257,RbLi2GaI6_gen_10840_relaxed__1,2.176470588235294,1.1496953109230625
CrystalLLM-with-sg,formula_RbPr2AgSe4_gen_1106_relaxed__1_relaxed.cif,1.0001675,-2.242876498045669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbPr2AgSe4_gen_1106_relaxed__1_relaxed.cif,-1.6630961,RbPr2AgSe4_gen_1106_relaxed__1,4.25,0.9682458365518543
CrystalLLM-with-sg,formula_RbHgAuO3_gen_1499_relaxed__1_relaxed.cif,-0.0006574765,-5.18015684092444,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHgAuO3_gen_1499_relaxed__1_relaxed.cif,-0.38735628,RbHgAuO3_gen_1499_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_ReIrRh3_gen_4051_relaxed__1_relaxed.cif,-0.0013227351,-0.0295205372909325,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReIrRh3_gen_4051_relaxed__1_relaxed.cif,0.41210797,ReIrRh3_gen_4051_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_RbZrS2_gen_10589_relaxed__1_relaxed.cif,0.9998965,-0.3266253916178864,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbZrS2_gen_10589_relaxed__1_relaxed.cif,-1.8189222,RbZrS2_gen_10589_relaxed__1,3.125,1.165922381636102
CrystalLLM-with-sg,formula_PrZnIn5_gen_10181_relaxed__1_relaxed.cif,-0.00017865747,-6.165218590292432e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrZnIn5_gen_10181_relaxed__1_relaxed.cif,-0.29994816,PrZnIn5_gen_10181_relaxed__1,6.285714285714286,3.989782869648269
CrystalLLM-with-sg,formula_Sc2ZnCu_gen_5884_relaxed__1_relaxed.cif,-0.0013331138,-9.467114566059322e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2ZnCu_gen_5884_relaxed__1_relaxed.cif,-0.32105115,Sc2ZnCu_gen_5884_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr6C3SeS2_gen_5827_relaxed__1_relaxed.cif,-0.00028966367,-3.2366421226756588,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6C3SeS2_gen_5827_relaxed__1_relaxed.cif,-0.56115043,Pr6C3SeS2_gen_5827_relaxed__1,2.857142857142857,0.8329931278350429
CrystalLLM-with-sg,formula_Rb5NaPb2_gen_6542_relaxed__1_relaxed.cif,-0.0013605207,-0.9948128892976978,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5NaPb2_gen_6542_relaxed__1_relaxed.cif,-0.16612822,Rb5NaPb2_gen_6542_relaxed__1,2.0,1.8257418583505538
CrystalLLM-with-sg,formula_RbB2Pt3_gen_11287_relaxed__1_relaxed.cif,-0.002577372,-0.3432859341981896,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbB2Pt3_gen_11287_relaxed__1_relaxed.cif,-0.15107612,RbB2Pt3_gen_11287_relaxed__1,4.666666666666667,2.494438257849294
CrystalLLM-with-sg,formula_Rb2SeBr7_gen_4329_relaxed__1_relaxed.cif,0.9984069,-5.9068364587904095e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2SeBr7_gen_4329_relaxed__1_relaxed.cif,-1.2176486,Rb2SeBr7_gen_4329_relaxed__1,2.5,2.0615528128088303
CrystalLLM-with-sg,formula_RbIn(BiS2)2_gen_2010_relaxed__1_relaxed.cif,1.0000696,-1.314939528161915,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbIn(BiS2)2_gen_2010_relaxed__1_relaxed.cif,-0.89158404,RbIn(BiS2)2_gen_2010_relaxed__1,3.125,1.0532687216470449
CrystalLLM-with-sg,formula_ReNiB_gen_10007_relaxed__1_relaxed.cif,-0.0015974939,-1.3059799777887673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReNiB_gen_10007_relaxed__1_relaxed.cif,-0.3269277,ReNiB_gen_10007_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Rb2ErTmO4_gen_10245_relaxed__1_relaxed.cif,0.9994178,-1.7617176307947109,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2ErTmO4_gen_10245_relaxed__1_relaxed.cif,-2.9508877,Rb2ErTmO4_gen_10245_relaxed__1,5.0,2.23606797749979
CrystalLLM-with-sg,formula_Rb2TmHg3F12_gen_2953_relaxed__1_relaxed.cif,0.00042535365,-0.0608757739831014,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TmHg3F12_gen_2953_relaxed__1_relaxed.cif,-3.7236547,Rb2TmHg3F12_gen_2953_relaxed__1,3.6,2.5768197453450252
CrystalLLM-with-sg,formula_PrTmTeAs_gen_2169_relaxed__1_relaxed.cif,1.0050896,-20.256131195957582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTmTeAs_gen_2169_relaxed__1_relaxed.cif,-1.1362709,PrTmTeAs_gen_2169_relaxed__1,4.777777777777778,3.154459903684086
CrystalLLM-with-sg,formula_Rb2Ag5Br8_gen_3244_relaxed__1_relaxed.cif,0.99794626,-0.0468034025341039,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Ag5Br8_gen_3244_relaxed__1_relaxed.cif,-0.8647884,Rb2Ag5Br8_gen_3244_relaxed__1,2.6,1.7048949136725897
CrystalLLM-with-sg,formula_RbVZnF6_gen_6790_relaxed__1_relaxed.cif,0.99802244,-1.9793572637510115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbVZnF6_gen_6790_relaxed__1_relaxed.cif,-2.397209,RbVZnF6_gen_6790_relaxed__1,2.6666666666666665,1.7950549357115015
CrystalLLM-with-sg,formula_Rb2AlInTe4_gen_524_relaxed__1_relaxed.cif,-0.0012586787,-1.5105108204303523,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2AlInTe4_gen_524_relaxed__1_relaxed.cif,-0.48558003,Rb2AlInTe4_gen_524_relaxed__1,4.0,2.8284271247461903
CrystalLLM-with-sg,formula_Rb2LiSnCl6_gen_10625_relaxed__1_relaxed.cif,0.9997784,1.0747501682778316e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2LiSnCl6_gen_10625_relaxed__1_relaxed.cif,-2.2031307,Rb2LiSnCl6_gen_10625_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_RbHoVCl6_gen_4984_relaxed__1_relaxed.cif,0.99572027,-0.7649308965535471,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHoVCl6_gen_4984_relaxed__1_relaxed.cif,-2.20711,RbHoVCl6_gen_4984_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Rb2Sc2GaS6_gen_9679_relaxed__1_relaxed.cif,-0.001751814,-4.67926848191519,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Sc2GaS6_gen_9679_relaxed__1_relaxed.cif,-0.93302333,Rb2Sc2GaS6_gen_9679_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_RbCa2Zn_gen_1348_relaxed__1_relaxed.cif,-0.0010746606,-1.7753774215877822,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCa2Zn_gen_1348_relaxed__1_relaxed.cif,-0.03451766,RbCa2Zn_gen_1348_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_PrYAgPt_gen_2814_relaxed__1_relaxed.cif,0.0015549734,-1.839073859439669,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYAgPt_gen_2814_relaxed__1_relaxed.cif,-0.07470268,PrYAgPt_gen_2814_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_PrYHoTl_gen_11835_relaxed__1_relaxed.cif,-0.0009915903,-5.962629002109424e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYHoTl_gen_11835_relaxed__1_relaxed.cif,-0.22686622,PrYHoTl_gen_11835_relaxed__1,10.0,2.0
CrystalLLM-with-sg,formula_Pr7Y3Au2_gen_9166_relaxed__1_relaxed.cif,-0.0004311055,-0.0961167334739596,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr7Y3Au2_gen_9166_relaxed__1_relaxed.cif,-0.7859732,Pr7Y3Au2_gen_9166_relaxed__1,6.461538461538462,1.9060787220559796
CrystalLLM-with-sg,formula_Pr3Mg4CdSn4_gen_7681_relaxed__1_relaxed.cif,-0.00041379407,-0.0451246559089066,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Mg4CdSn4_gen_7681_relaxed__1_relaxed.cif,-0.5068829,Pr3Mg4CdSn4_gen_7681_relaxed__1,7.166666666666667,3.0776975521032313
CrystalLLM-with-sg,formula_RbTl(PBr3)2_gen_10136_relaxed__1_relaxed.cif,0.9983363,-0.2319024561914443,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl(PBr3)2_gen_10136_relaxed__1_relaxed.cif,-0.9501699,RbTl(PBr3)2_gen_10136_relaxed__1,2.111111111111111,1.2422599874998832
CrystalLLM-with-sg,formula_PrHfRh2_gen_356_relaxed__1_relaxed.cif,-0.0026495531,-2.890880817793821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHfRh2_gen_356_relaxed__1_relaxed.cif,-0.6557251,PrHfRh2_gen_356_relaxed__1,4.5,3.278719262151
CrystalLLM-with-sg,formula_RbTl2InHg_gen_11135_relaxed__1_relaxed.cif,-0.0015055239,-0.0492068923346944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl2InHg_gen_11135_relaxed__1_relaxed.cif,-0.15368998,RbTl2InHg_gen_11135_relaxed__1,5.75,4.205650960315181
CrystalLLM-with-sg,formula_Rb2HoTe3_gen_290_relaxed__1_relaxed.cif,0.007936846,-0.9249460589347076,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2HoTe3_gen_290_relaxed__1_relaxed.cif,-1.3910832,Rb2HoTe3_gen_290_relaxed__1,2.0,0.816496580927726
CrystalLLM-with-sg,formula_PrNdMgAl_gen_3929_relaxed__1_relaxed.cif,-0.00065433607,-3.301730816250072,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdMgAl_gen_3929_relaxed__1_relaxed.cif,-0.19166975,PrNdMgAl_gen_3929_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_PrNd_gen_1174_relaxed__1_relaxed.cif,-0.00023190677,-1.4048721019455492,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd_gen_1174_relaxed__1_relaxed.cif,0.1418258,PrNd_gen_1174_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pt2Rh_gen_3991_relaxed__1_relaxed.cif,-0.00046179816,-6.638248181773486e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt2Rh_gen_3991_relaxed__1_relaxed.cif,-0.021527171,Pt2Rh_gen_3991_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr4Sb3O11_gen_3223_relaxed__1_relaxed.cif,0.99723005,-0.2379493713305574,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Sb3O11_gen_3223_relaxed__1_relaxed.cif,-2.7156417,Pr4Sb3O11_gen_3223_relaxed__1,2.7058823529411766,1.1764705882352942
CrystalLLM-with-sg,formula_Rb2MgHS2_gen_2893_relaxed__1_relaxed.cif,0.9996587,-0.0114576839897913,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2MgHS2_gen_2893_relaxed__1_relaxed.cif,-1.2345953,Rb2MgHS2_gen_2893_relaxed__1,2.5,1.8929694486000912
CrystalLLM-with-sg,formula_Sc2(BIr)3_gen_3674_relaxed__1_relaxed.cif,9.538233e-05,-0.0510446680617062,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2(BIr)3_gen_3674_relaxed__1_relaxed.cif,-0.7625779,Sc2(BIr)3_gen_3674_relaxed__1,2.9375,1.248436522214886
CrystalLLM-with-sg,formula_RbIn6Au_gen_9601_relaxed__1_relaxed.cif,-0.0022228472,-5.7315614317089257e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbIn6Au_gen_9601_relaxed__1_relaxed.cif,-0.1772799,RbIn6Au_gen_9601_relaxed__1,6.75,3.6314597615834874
CrystalLLM-with-sg,formula_Sc2Fe3Si5_gen_2826_relaxed__1_relaxed.cif,-1.3239682e-05,-0.0478134760916407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Fe3Si5_gen_2826_relaxed__1_relaxed.cif,-0.61395025,Sc2Fe3Si5_gen_2826_relaxed__1,4.166666666666667,1.3017082793177757
CrystalLLM-with-sg,formula_RbNdGeSeS2_gen_6380_relaxed__1_relaxed.cif,0.99881685,-0.0756128290842583,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNdGeSeS2_gen_6380_relaxed__1_relaxed.cif,-1.6116618,RbNdGeSeS2_gen_6380_relaxed__1,3.3333333333333335,1.699673171197595
CrystalLLM-with-sg,formula_Pr3NiI2_gen_2014_relaxed__1_relaxed.cif,-0.0007597469,-3.6235863042751455,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3NiI2_gen_2014_relaxed__1_relaxed.cif,-0.71824276,Pr3NiI2_gen_2014_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_RbMgAgO2_gen_11339_relaxed__1_relaxed.cif,0.9980347,-1.6092201208847725,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbMgAgO2_gen_11339_relaxed__1_relaxed.cif,-1.3618468,RbMgAgO2_gen_11339_relaxed__1,2.0,0.0
CrystalLLM-with-sg,formula_Rb3SmAg2I9_gen_7691_relaxed__1_relaxed.cif,1.0001913,-1.280981993603532,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3SmAg2I9_gen_7691_relaxed__1_relaxed.cif,-1.2476918,Rb3SmAg2I9_gen_7691_relaxed__1,2.933333333333333,2.2647050335284042
CrystalLLM-with-sg,formula_Rb2CuI4_gen_10557_relaxed__1_relaxed.cif,-0.00015519187,-6.573143950175987e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CuI4_gen_10557_relaxed__1_relaxed.cif,-1.0338639,Rb2CuI4_gen_10557_relaxed__1,3.4285714285714284,3.063944369932459
CrystalLLM-with-sg,formula_PrDyRu_gen_8210_relaxed__1_relaxed.cif,-0.0008730814,-0.4605176813153222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDyRu_gen_8210_relaxed__1_relaxed.cif,-0.21380837,PrDyRu_gen_8210_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_Rb2HgPdPb2_gen_6576_relaxed__1_relaxed.cif,-0.0011349395,-0.0413638309454992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2HgPdPb2_gen_6576_relaxed__1_relaxed.cif,-0.22179139,Rb2HgPdPb2_gen_6576_relaxed__1,3.75,2.0463381929681126
CrystalLLM-with-sg,formula_Pr7TmRh2_gen_6812_relaxed__1_relaxed.cif,-0.0010673217,-0.2446504335267668,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr7TmRh2_gen_6812_relaxed__1_relaxed.cif,-0.55242026,Pr7TmRh2_gen_6812_relaxed__1,3.75,1.8314384146529925
CrystalLLM-with-sg,formula_RbSr2_gen_3455_relaxed__1_relaxed.cif,-0.0027066395,-0.5414244420256216,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSr2_gen_3455_relaxed__1_relaxed.cif,-0.027916789,RbSr2_gen_3455_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Rb5Te9Mo4ICl_gen_852_relaxed__1_relaxed.cif,0.99747205,-2.167181576943434,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5Te9Mo4ICl_gen_852_relaxed__1_relaxed.cif,-1.0410093,Rb5Te9Mo4ICl_gen_852_relaxed__1,2.411764705882353,1.5740103717952532
CrystalLLM-with-sg,formula_Sc2ZnPd_gen_58_relaxed__1_relaxed.cif,-0.0009892434,-1.4594220464864774e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2ZnPd_gen_58_relaxed__1_relaxed.cif,-0.63943714,Sc2ZnPd_gen_58_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pt5Pb_gen_345_relaxed__1_relaxed.cif,0.00024940073,-0.2015400828754538,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt5Pb_gen_345_relaxed__1_relaxed.cif,0.004979804,Pt5Pb_gen_345_relaxed__1,7.5,0.5
CrystalLLM-with-sg,formula_RbOs2O7_gen_11259_relaxed__1_relaxed.cif,-0.001579348,-0.3333419244514092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbOs2O7_gen_11259_relaxed__1_relaxed.cif,-1.3307569,RbOs2O7_gen_11259_relaxed__1,2.2222222222222223,2.1487866228681907
CrystalLLM-with-sg,formula_ReClO3_gen_1903_relaxed__1_relaxed.cif,-0.001536686,-1.7869446196160108,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReClO3_gen_1903_relaxed__1_relaxed.cif,-1.3139418,ReClO3_gen_1903_relaxed__1,1.2,0.4
CrystalLLM-with-sg,formula_RbTl2Cd_gen_3153_relaxed__1_relaxed.cif,-0.0019337721,-0.6271996847298992,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl2Cd_gen_3153_relaxed__1_relaxed.cif,-0.14766952,RbTl2Cd_gen_3153_relaxed__1,4.333333333333333,1.247219128924647
CrystalLLM-with-sg,formula_RbHO_gen_4062_relaxed__1_relaxed.cif,1.0009439,-4.71485317704127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHO_gen_4062_relaxed__1_relaxed.cif,-1.508365,RbHO_gen_4062_relaxed__1,2.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_RhSe2_gen_2269_relaxed__1_relaxed.cif,0.00019134209,-6.55307093408226e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RhSe2_gen_2269_relaxed__1_relaxed.cif,-0.6595938,RhSe2_gen_2269_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Rb6AuCl9_gen_11918_relaxed__1_relaxed.cif,1.0000019,-0.0248120956970968,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb6AuCl9_gen_11918_relaxed__1_relaxed.cif,-2.014557,Rb6AuCl9_gen_11918_relaxed__1,4.5,1.7627089541790095
CrystalLLM-with-sg,formula_PrNd2DyY4_gen_5279_relaxed__1_relaxed.cif,-0.0005380213,-2.686305287658905,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd2DyY4_gen_5279_relaxed__1_relaxed.cif,0.58597994,PrNd2DyY4_gen_5279_relaxed__1,4.0,2.756809750418044
CrystalLLM-with-sg,formula_Rb2Na3TlBr6_gen_7981_relaxed__1_relaxed.cif,0.9978874,-0.9157811582861924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Na3TlBr6_gen_7981_relaxed__1_relaxed.cif,-1.7304636,Rb2Na3TlBr6_gen_7981_relaxed__1,2.5,1.284523257866513
CrystalLLM-with-sg,formula_Rb2TlHgF6_gen_10540_relaxed__1_relaxed.cif,0.99840117,-2.411893714062677,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TlHgF6_gen_10540_relaxed__1_relaxed.cif,-2.478072,Rb2TlHgF6_gen_10540_relaxed__1,2.857142857142857,2.294625486315573
CrystalLLM-with-sg,formula_Pr4NdEr7_gen_404_relaxed__1_relaxed.cif,-0.0010250211,-0.0386628865951491,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4NdEr7_gen_404_relaxed__1_relaxed.cif,0.028308317,Pr4NdEr7_gen_404_relaxed__1,8.166666666666666,2.3033791601808753
CrystalLLM-with-sg,formula_Rb3Y2V2Br11_gen_11932_relaxed__1_relaxed.cif,0.0011952147,-0.3217194856815127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Y2V2Br11_gen_11932_relaxed__1_relaxed.cif,-1.7290001,Rb3Y2V2Br11_gen_11932_relaxed__1,3.0,1.632993161855452
CrystalLLM-with-sg,formula_Pr3SnO_gen_11655_relaxed__1_relaxed.cif,0.0006834045,-8.975181131470794e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3SnO_gen_11655_relaxed__1_relaxed.cif,-1.5762209,Pr3SnO_gen_11655_relaxed__1,4.0,2.6076809620810595
CrystalLLM-with-sg,formula_RbIn11Pt7_gen_1062_relaxed__1_relaxed.cif,-0.0012707748,-0.5103832204844881,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbIn11Pt7_gen_1062_relaxed__1_relaxed.cif,-0.38725692,RbIn11Pt7_gen_1062_relaxed__1,5.3,1.8466185312619388
CrystalLLM-with-sg,formula_Rb2PdPbI6_gen_4298_relaxed__1_relaxed.cif,0.003931824,-2.5759704320678,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2PdPbI6_gen_4298_relaxed__1_relaxed.cif,-0.27993378,Rb2PdPbI6_gen_4298_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_Pr4SbTe2P_gen_6253_relaxed__1_relaxed.cif,0.5801033,-1.0568158187992769e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4SbTe2P_gen_6253_relaxed__1_relaxed.cif,-1.5333924,Pr4SbTe2P_gen_6253_relaxed__1,4.0,1.5811388300841898
CrystalLLM-with-sg,formula_PrNdRh4_gen_2125_relaxed__1_relaxed.cif,-0.00052958354,-0.3805810409503169,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdRh4_gen_2125_relaxed__1_relaxed.cif,-0.5855303,PrNdRh4_gen_2125_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_RbNa2Fe2ICl10_gen_7146_relaxed__1_relaxed.cif,0.99726105,-0.6765685752049111,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa2Fe2ICl10_gen_7146_relaxed__1_relaxed.cif,-1.4087367,RbNa2Fe2ICl10_gen_7146_relaxed__1,2.0,0.9660917830792959
CrystalLLM-with-sg,formula_RbBaSrCa_gen_1114_relaxed__1_relaxed.cif,-0.0030431002,-0.4854529602957755,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbBaSrCa_gen_1114_relaxed__1_relaxed.cif,-0.052224904,RbBaSrCa_gen_1114_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ReWO6_gen_11633_relaxed__1_relaxed.cif,-0.002436079,-4.891501083637695,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReWO6_gen_11633_relaxed__1_relaxed.cif,-1.2767673,ReWO6_gen_11633_relaxed__1,3.6,0.8
CrystalLLM-with-sg,formula_RbErHgO3_gen_9269_relaxed__1_relaxed.cif,0.99654436,-2.121976852436258e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbErHgO3_gen_9269_relaxed__1_relaxed.cif,-2.482953,RbErHgO3_gen_9269_relaxed__1,2.857142857142857,0.9897433186107869
CrystalLLM-with-sg,formula_Pr3In2Ga7_gen_11526_relaxed__1_relaxed.cif,-0.0006414838,-0.8452579735237767,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3In2Ga7_gen_11526_relaxed__1_relaxed.cif,-0.48150024,Pr3In2Ga7_gen_11526_relaxed__1,5.461538461538462,2.307692307692308
CrystalLLM-with-sg,formula_PrF3_gen_11582_relaxed__1_relaxed.cif,-0.00036714599,-0.4327202763546259,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrF3_gen_11582_relaxed__1_relaxed.cif,0.012995347,PrF3_gen_11582_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb3Sm(CrSe3)2_gen_7636_relaxed__1_relaxed.cif,0.0004020743,-2.715685604991003,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Sm(CrSe3)2_gen_7636_relaxed__1_relaxed.cif,-1.0238221,Rb3Sm(CrSe3)2_gen_7636_relaxed__1,3.142857142857143,2.9485382057928993
CrystalLLM-with-sg,formula_Pr6VAuS12_gen_796_relaxed__1_relaxed.cif,1.0047785,-0.2912926338565638,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6VAuS12_gen_796_relaxed__1_relaxed.cif,-1.483816,Pr6VAuS12_gen_796_relaxed__1,3.4,1.5832456116050557
CrystalLLM-with-sg,formula_RbP2PtO8_gen_9294_relaxed__1_relaxed.cif,1.0016845,-1.8070146069667578e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbP2PtO8_gen_9294_relaxed__1_relaxed.cif,-0.83219695,RbP2PtO8_gen_9294_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_Pr8PRh3Br4_gen_11787_relaxed__1_relaxed.cif,-0.0018286109,-2.590335888971296,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8PRh3Br4_gen_11787_relaxed__1_relaxed.cif,-1.2700561,Pr8PRh3Br4_gen_11787_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_RbHfBeSe3_gen_9560_relaxed__1_relaxed.cif,0.99873924,-9.456580508345225e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHfBeSe3_gen_9560_relaxed__1_relaxed.cif,-1.3896778,RbHfBeSe3_gen_9560_relaxed__1,3.6666666666666665,2.2852182001336816
CrystalLLM-with-sg,formula_Rb3Y2TlBr9_gen_1953_relaxed__1_relaxed.cif,0.9979025,-0.2021352266168728,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Y2TlBr9_gen_1953_relaxed__1_relaxed.cif,-2.016509,Rb3Y2TlBr9_gen_1953_relaxed__1,2.25,1.479019945774904
CrystalLLM-with-sg,formula_Pr6Bi3Sb2Se_gen_8971_relaxed__1_relaxed.cif,0.9972881,-1.772251621420557,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Bi3Sb2Se_gen_8971_relaxed__1_relaxed.cif,-1.5457673,Pr6Bi3Sb2Se_gen_8971_relaxed__1,3.111111111111111,0.9938079899999066
CrystalLLM-with-sg,formula_Rb2TiInI6_gen_2492_relaxed__1_relaxed.cif,0.99509716,-0.6077053997271156,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TiInI6_gen_2492_relaxed__1_relaxed.cif,-1.2450767,Rb2TiInI6_gen_2492_relaxed__1,2.0,1.3416407864998738
CrystalLLM-with-sg,formula_RbCdIn2Hg_gen_10565_relaxed__1_relaxed.cif,-0.0023654848,-0.936583760441924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCdIn2Hg_gen_10565_relaxed__1_relaxed.cif,-0.10873458,RbCdIn2Hg_gen_10565_relaxed__1,2.25,1.6393596310755
CrystalLLM-with-sg,formula_RbCaSnPbI6_gen_7881_relaxed__1_relaxed.cif,0.99833393,-0.0061617798778673,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCaSnPbI6_gen_7881_relaxed__1_relaxed.cif,-1.2022908,RbCaSnPbI6_gen_7881_relaxed__1,2.857142857142857,1.1248582677159733
CrystalLLM-with-sg,formula_Pr8CdAg2_gen_9155_relaxed__1_relaxed.cif,0.00013343245,-7.39859384048808e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8CdAg2_gen_9155_relaxed__1_relaxed.cif,-0.24007994,Pr8CdAg2_gen_9155_relaxed__1,3.7142857142857144,1.1605769149479943
CrystalLLM-with-sg,formula_Sc2CSe_gen_4216_relaxed__1_relaxed.cif,0.9949236,-6.989594907496227,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2CSe_gen_4216_relaxed__1_relaxed.cif,-0.21771538,Sc2CSe_gen_4216_relaxed__1,3.3333333333333335,3.2998316455372216
CrystalLLM-with-sg,formula_Pt2W_gen_813_relaxed__1_relaxed.cif,-0.0007579066,-3.08350145513248,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt2W_gen_813_relaxed__1_relaxed.cif,0.88776493,Pt2W_gen_813_relaxed__1,4.666666666666667,1.247219128924647
CrystalLLM-with-sg,formula_Rb2CuIF6_gen_1888_relaxed__1_relaxed.cif,0.99887824,-0.3873591624632773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2CuIF6_gen_1888_relaxed__1_relaxed.cif,-2.2837546,Rb2CuIF6_gen_1888_relaxed__1,2.4,2.009975124224178
CrystalLLM-with-sg,formula_PrTmTlAg_gen_3880_relaxed__1_relaxed.cif,-0.000424698,-1.7281016803119955,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTmTlAg_gen_3880_relaxed__1_relaxed.cif,0.26089528,PrTmTlAg_gen_3880_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Sc2TlZn_gen_7534_relaxed__1_relaxed.cif,-0.0019962266,-6.813759472957917e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2TlZn_gen_7534_relaxed__1_relaxed.cif,-0.3448512,Sc2TlZn_gen_7534_relaxed__1,8.5,0.5
CrystalLLM-with-sg,formula_RbHg(HO)2_gen_1814_relaxed__1_relaxed.cif,0.99961734,-25.333696903707285,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHg(HO)2_gen_1814_relaxed__1_relaxed.cif,-1.0225667,RbHg(HO)2_gen_1814_relaxed__1,2.3333333333333335,2.560381915956202
CrystalLLM-with-sg,formula_Pr5S6OF2_gen_5129_relaxed__1_relaxed.cif,1.0003027,-1.4337172543906094,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5S6OF2_gen_5129_relaxed__1_relaxed.cif,-3.2373228,Pr5S6OF2_gen_5129_relaxed__1,3.125,1.6909686573085854
CrystalLLM-with-sg,formula_RbCd2Sb_gen_4279_relaxed__1_relaxed.cif,0.99590206,-0.4151852511960603,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCd2Sb_gen_4279_relaxed__1_relaxed.cif,-0.33452505,RbCd2Sb_gen_4279_relaxed__1,3.5,0.5
CrystalLLM-with-sg,formula_Rb2Mg(ZnTe2)2_gen_8976_relaxed__1_relaxed.cif,0.99707437,-2.638661098802264,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Mg(ZnTe2)2_gen_8976_relaxed__1_relaxed.cif,-0.75828636,Rb2Mg(ZnTe2)2_gen_8976_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_Rb4Pr3ScSe8_gen_11642_relaxed__1_relaxed.cif,-0.0010749213,-0.9536383042367984,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Pr3ScSe8_gen_11642_relaxed__1_relaxed.cif,-1.066537,Rb4Pr3ScSe8_gen_11642_relaxed__1,2.8,1.4696938456699071
CrystalLLM-with-sg,formula_Rb10Na7In3_gen_3871_relaxed__1_relaxed.cif,-0.001563143,-0.0178287144367135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb10Na7In3_gen_3871_relaxed__1_relaxed.cif,-0.15130363,Rb10Na7In3_gen_3871_relaxed__1,4.214285714285714,1.6115020246683538
CrystalLLM-with-sg,formula_Rb2SnBi2_gen_6763_relaxed__1_relaxed.cif,0.9973438,-0.1092741974191878,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2SnBi2_gen_6763_relaxed__1_relaxed.cif,-0.32087436,Rb2SnBi2_gen_6763_relaxed__1,4.25,2.947456530637899
CrystalLLM-with-sg,formula_Rb2AgIrO4_gen_9137_relaxed__1_relaxed.cif,-0.00082763284,-3.978494375853236,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2AgIrO4_gen_9137_relaxed__1_relaxed.cif,-0.8864598,Rb2AgIrO4_gen_9137_relaxed__1,1.75,1.299038105676658
CrystalLLM-with-sg,formula_RbAuF4_gen_2720_relaxed__1_relaxed.cif,0.9996166,-1.140309676787385e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbAuF4_gen_2720_relaxed__1_relaxed.cif,-2.0563896,RbAuF4_gen_2720_relaxed__1,2.6666666666666665,2.6246692913372702
CrystalLLM-with-sg,formula_Rb2TlBiTe2_gen_2164_relaxed__1_relaxed.cif,0.99755955,-1.4720373950853805,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TlBiTe2_gen_2164_relaxed__1_relaxed.cif,-0.77943075,Rb2TlBiTe2_gen_2164_relaxed__1,3.0,1.5275252316519468
CrystalLLM-with-sg,formula_Rb2Na8AuO_gen_2667_relaxed__1_relaxed.cif,0.99812937,-1.0166343842607664,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Na8AuO_gen_2667_relaxed__1_relaxed.cif,-1.2944193,Rb2Na8AuO_gen_2667_relaxed__1,3.0,1.7837651700316894
CrystalLLM-with-sg,formula_Rb2(MgBi)5_gen_6588_relaxed__1_relaxed.cif,0.99778795,-0.0033504943735541,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2(MgBi)5_gen_6588_relaxed__1_relaxed.cif,-0.26734328,Rb2(MgBi)5_gen_6588_relaxed__1,5.7272727272727275,1.3545149477955762
CrystalLLM-with-sg,formula_Pr5Mg2Ir3_gen_10707_relaxed__1_relaxed.cif,-0.000497926,-0.0337114064685994,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Mg2Ir3_gen_10707_relaxed__1_relaxed.cif,-0.60383373,Pr5Mg2Ir3_gen_10707_relaxed__1,3.8,1.1661903789690602
CrystalLLM-with-sg,formula_Rb2TlAu_gen_7520_relaxed__1_relaxed.cif,-0.0009394549,-0.0200711522242741,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TlAu_gen_7520_relaxed__1_relaxed.cif,-0.19989578,Rb2TlAu_gen_7520_relaxed__1,5.666666666666667,2.357022603955158
CrystalLLM-with-sg,formula_PrSmAgOs_gen_5751_relaxed__1_relaxed.cif,5.799532e-05,-0.4191094278922752,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSmAgOs_gen_5751_relaxed__1_relaxed.cif,0.112635255,PrSmAgOs_gen_5751_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_SbAs4PO12_gen_9745_relaxed__1_relaxed.cif,1.0002187,-0.9755039502777124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbAs4PO12_gen_9745_relaxed__1_relaxed.cif,-1.2580107,SbAs4PO12_gen_9745_relaxed__1,1.4,0.5830951894845301
CrystalLLM-with-sg,formula_RbTiAgF6_gen_3160_relaxed__1_relaxed.cif,1.0000156,-0.5746064064801145,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTiAgF6_gen_3160_relaxed__1_relaxed.cif,-2.9444814,RbTiAgF6_gen_3160_relaxed__1,2.0,1.5811388300841898
CrystalLLM-with-sg,formula_Rb2TlPdI6_gen_4143_relaxed__1_relaxed.cif,-0.0006645359,-3.0788047915176096,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2TlPdI6_gen_4143_relaxed__1_relaxed.cif,0.5803747,Rb2TlPdI6_gen_4143_relaxed__1,4.2,4.354308211415448
CrystalLLM-with-sg,formula_RbEuAgS3_gen_5610_relaxed__1_relaxed.cif,0.99949086,-0.8007980105658069,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbEuAgS3_gen_5610_relaxed__1_relaxed.cif,-1.3567454,RbEuAgS3_gen_5610_relaxed__1,4.2,0.9797958971132713
CrystalLLM-with-sg,formula_Rb2Se2O5_gen_6479_relaxed__1_relaxed.cif,0.9979944,-1.0486448259121095,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Se2O5_gen_6479_relaxed__1_relaxed.cif,-0.8600669,Rb2Se2O5_gen_6479_relaxed__1,1.8888888888888888,1.7284832429004493
CrystalLLM-with-sg,formula_Pr3Mn8Os_gen_8788_relaxed__1_relaxed.cif,-0.0015114173,-1.2427552779658402,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Mn8Os_gen_8788_relaxed__1_relaxed.cif,0.31630775,Pr3Mn8Os_gen_8788_relaxed__1,4.714285714285714,1.7496355305594127
CrystalLLM-with-sg,formula_Sc2ZnNi3_gen_9368_relaxed__1_relaxed.cif,0.00012415275,-1.36177279115266e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2ZnNi3_gen_9368_relaxed__1_relaxed.cif,-0.5138408,Sc2ZnNi3_gen_9368_relaxed__1,9.333333333333334,4.714045207910316
CrystalLLM-with-sg,formula_PrTl2Br5_gen_11988_relaxed__1_relaxed.cif,1.0005071,-0.2612673681333771,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTl2Br5_gen_11988_relaxed__1_relaxed.cif,-1.7568843,PrTl2Br5_gen_11988_relaxed__1,2.5,1.8027756377319946
CrystalLLM-with-sg,formula_RbLiCu2F8_gen_9411_relaxed__1_relaxed.cif,0.9998932,-2.700873792538476,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiCu2F8_gen_9411_relaxed__1_relaxed.cif,-2.2238653,RbLiCu2F8_gen_9411_relaxed__1,2.6666666666666665,3.0912061651652345
CrystalLLM-with-sg,formula_Pr3Dy4Hg3_gen_11931_relaxed__1_relaxed.cif,-0.0016090795,-0.3412608695806965,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Dy4Hg3_gen_11931_relaxed__1_relaxed.cif,-0.39499265,Pr3Dy4Hg3_gen_11931_relaxed__1,6.0,1.3093073414159542
CrystalLLM-with-sg,formula_SbPbAu2_gen_1245_relaxed__1_relaxed.cif,0.0008275397,-0.8345383618463135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbPbAu2_gen_1245_relaxed__1_relaxed.cif,-0.047698855,SbPbAu2_gen_1245_relaxed__1,6.0,1.8708286933869707
CrystalLLM-with-sg,formula_Rb(CdAu)2_gen_2828_relaxed__1_relaxed.cif,0.035318054,-7.754592736777044e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb(CdAu)2_gen_2828_relaxed__1_relaxed.cif,-0.24231198,Rb(CdAu)2_gen_2828_relaxed__1,5.2,1.6000000000000003
CrystalLLM-with-sg,formula_Sc11Tl2Cd4Rh3_gen_4014_relaxed__1_relaxed.cif,-0.00075089186,-0.0157442086319547,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc11Tl2Cd4Rh3_gen_4014_relaxed__1_relaxed.cif,-0.5401061,Sc11Tl2Cd4Rh3_gen_4014_relaxed__1,5.55,1.7741194999210173
CrystalLLM-with-sg,formula_PrHo2ErBi4_gen_7321_relaxed__1_relaxed.cif,-0.001379326,-2.1767023901967983e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHo2ErBi4_gen_7321_relaxed__1_relaxed.cif,-0.87215936,PrHo2ErBi4_gen_7321_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_PrHgPd_gen_2478_relaxed__1_relaxed.cif,-0.000796102,-6.049973176663734e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHgPd_gen_2478_relaxed__1_relaxed.cif,-0.67643523,PrHgPd_gen_2478_relaxed__1,8.0,2.943920288775949
CrystalLLM-with-sg,formula_PrY3(HoSe3)2_gen_3_relaxed__1_relaxed.cif,0.0032510683,-3.5474429833992485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrY3(HoSe3)2_gen_3_relaxed__1_relaxed.cif,-1.1816531,PrY3(HoSe3)2_gen_3_relaxed__1,3.142857142857143,2.531435020952764
CrystalLLM-with-sg,formula_PrY5Cd3_gen_7050_relaxed__1_relaxed.cif,-0.0021001883,-0.0305413916625341,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrY5Cd3_gen_7050_relaxed__1_relaxed.cif,-0.3404373,PrY5Cd3_gen_7050_relaxed__1,6.8125,1.8445443204217133
CrystalLLM-with-sg,formula_Rb3Hg7Pd2_gen_3311_relaxed__1_relaxed.cif,-0.0010779053,-0.6243466011562749,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Hg7Pd2_gen_3311_relaxed__1_relaxed.cif,-0.20378782,Rb3Hg7Pd2_gen_3311_relaxed__1,2.75,2.1065374432940898
CrystalLLM-with-sg,formula_PrZrZn4_gen_2183_relaxed__1_relaxed.cif,-0.00093727186,-1.64515995032734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrZrZn4_gen_2183_relaxed__1_relaxed.cif,-0.16727145,PrZrZn4_gen_2183_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Pr6AgIr2Br3_gen_6109_relaxed__1_relaxed.cif,0.9992095,-1.902844406849585,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6AgIr2Br3_gen_6109_relaxed__1_relaxed.cif,-0.7638321,Pr6AgIr2Br3_gen_6109_relaxed__1,4.0,2.335496832484569
CrystalLLM-with-sg,formula_PrYZnIn_gen_4555_relaxed__1_relaxed.cif,-0.0012828633,-2.7652412194714944,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYZnIn_gen_4555_relaxed__1_relaxed.cif,-0.22207648,PrYZnIn_gen_4555_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_SbPd3_gen_4276_relaxed__1_relaxed.cif,9.911135e-05,-0.9175618733935308,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SbPd3_gen_4276_relaxed__1_relaxed.cif,0.2575105,SbPd3_gen_4276_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb4In3Pt2_gen_5785_relaxed__1_relaxed.cif,-0.0006835386,-0.7669642129361942,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4In3Pt2_gen_5785_relaxed__1_relaxed.cif,-0.28672302,Rb4In3Pt2_gen_5785_relaxed__1,5.0,1.2649110640673518
CrystalLLM-with-sg,formula_RbNa2VSe4_gen_8512_relaxed__1_relaxed.cif,6.611645e-05,-0.0921793752427806,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa2VSe4_gen_8512_relaxed__1_relaxed.cif,0.033250764,RbNa2VSe4_gen_8512_relaxed__1,9.0,0.0
CrystalLLM-with-sg,formula_PrNd9Pb4_gen_10055_relaxed__1_relaxed.cif,-0.000115890056,-0.0407779201198427,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd9Pb4_gen_10055_relaxed__1_relaxed.cif,-0.3175192,PrNd9Pb4_gen_10055_relaxed__1,4.888888888888889,1.6629588385661962
CrystalLLM-with-sg,formula_PrPdPt2_gen_6932_relaxed__1_relaxed.cif,-0.0009522885,2.8683625377289072e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrPdPt2_gen_6932_relaxed__1_relaxed.cif,-0.81047904,PrPdPt2_gen_6932_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_RbNaCrO4_gen_11684_relaxed__1_relaxed.cif,0.999529,-5.1343979471705135,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNaCrO4_gen_11684_relaxed__1_relaxed.cif,-1.5345097,RbNaCrO4_gen_11684_relaxed__1,2.142857142857143,1.2453996981544784
CrystalLLM-with-sg,formula_Rb2Au3Br5_gen_2343_relaxed__1_relaxed.cif,1.0007501,-0.9864090319893204,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Au3Br5_gen_2343_relaxed__1_relaxed.cif,-1.0670894,Rb2Au3Br5_gen_2343_relaxed__1,2.25,1.0897247358851685
CrystalLLM-with-sg,formula_RbTl3Au_gen_2886_relaxed__1_relaxed.cif,-0.00041367486,-0.8589109669503312,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTl3Au_gen_2886_relaxed__1_relaxed.cif,-0.19809443,RbTl3Au_gen_2886_relaxed__1,3.6666666666666665,2.3570226039551585
CrystalLLM-with-sg,formula_Rb2In5Pb4_gen_1786_relaxed__1_relaxed.cif,-5.5767596e-05,-2.527485345587906e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2In5Pb4_gen_1786_relaxed__1_relaxed.cif,-0.11474335,Rb2In5Pb4_gen_1786_relaxed__1,5.454545454545454,1.9241827716833388
CrystalLLM-with-sg,formula_RbAs_gen_1952_relaxed__1_relaxed.cif,0.98985803,-1.0344804088991924e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbAs_gen_1952_relaxed__1_relaxed.cif,-0.44280118,RbAs_gen_1952_relaxed__1,4.75,3.344772040064913
CrystalLLM-with-sg,formula_PrYPd2_gen_9809_relaxed__1_relaxed.cif,-0.0008410774,-1.164499627771747,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrYPd2_gen_9809_relaxed__1_relaxed.cif,-0.78765535,PrYPd2_gen_9809_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbCo2CuBr6_gen_1479_relaxed__1_relaxed.cif,0.9998659,-0.7523139429041751,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCo2CuBr6_gen_1479_relaxed__1_relaxed.cif,-0.69621646,RbCo2CuBr6_gen_1479_relaxed__1,2.888888888888889,1.1967032904743342
CrystalLLM-with-sg,formula_PrEr2Tl3_gen_1120_relaxed__1_relaxed.cif,-0.00047449768,-9.357874078137153e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrEr2Tl3_gen_1120_relaxed__1_relaxed.cif,-0.33763474,PrEr2Tl3_gen_1120_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbLu(CuAs)2_gen_11263_relaxed__1_relaxed.cif,-0.00011543557,5.719657380941848e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLu(CuAs)2_gen_11263_relaxed__1_relaxed.cif,-0.6614741,RbLu(CuAs)2_gen_11263_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_RbNa(OsO4)2_gen_7441_relaxed__1_relaxed.cif,0.9985939,-0.1339965492956137,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa(OsO4)2_gen_7441_relaxed__1_relaxed.cif,-1.4039862,RbNa(OsO4)2_gen_7441_relaxed__1,2.1,1.6401219466856727
CrystalLLM-with-sg,formula_Rh5W_gen_7066_relaxed__1_relaxed.cif,-0.0009040572,-0.925851239203194,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rh5W_gen_7066_relaxed__1_relaxed.cif,-0.22052318,Rh5W_gen_7066_relaxed__1,4.285714285714286,1.9794866372215738
CrystalLLM-with-sg,formula_RbLiPbCl6_gen_9506_relaxed__1_relaxed.cif,1.0021292,-0.0721214128262472,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiPbCl6_gen_9506_relaxed__1_relaxed.cif,-1.6754118,RbLiPbCl6_gen_9506_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Pr8Ni2Hg_gen_8101_relaxed__1_relaxed.cif,-0.0012284853,-1.07590429644527,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Ni2Hg_gen_8101_relaxed__1_relaxed.cif,-0.25461978,Pr8Ni2Hg_gen_8101_relaxed__1,3.8333333333333335,2.266911751455907
CrystalLLM-with-sg,formula_Rb3CuSe2_gen_2543_relaxed__1_relaxed.cif,-0.0031339973,-1.5727086873433775,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3CuSe2_gen_2543_relaxed__1_relaxed.cif,-0.7125412,Rb3CuSe2_gen_2543_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_ReW3_gen_7930_relaxed__1_relaxed.cif,0.0004914701,-4.050387792004716,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReW3_gen_7930_relaxed__1_relaxed.cif,1.9048479,ReW3_gen_7930_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_PrNd2Tm9_gen_5438_relaxed__1_relaxed.cif,-0.000571277,-2.0365731995732697,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNd2Tm9_gen_5438_relaxed__1_relaxed.cif,0.34451696,PrNd2Tm9_gen_5438_relaxed__1,7.0,2.345207879911715
CrystalLLM-with-sg,formula_Pr6Co3BrCl2_gen_7377_relaxed__1_relaxed.cif,2.7719885e-05,-5.545467388588204e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Co3BrCl2_gen_7377_relaxed__1_relaxed.cif,-1.106104,Pr6Co3BrCl2_gen_7377_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_ReMoW2_gen_3324_relaxed__1_relaxed.cif,-0.0005433522,-4.319593885223924,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReMoW2_gen_3324_relaxed__1_relaxed.cif,0.007434532,ReMoW2_gen_3324_relaxed__1,8.285714285714286,1.665986255670086
CrystalLLM-with-sg,formula_PrGa5Pd2_gen_2689_relaxed__1_relaxed.cif,0.00019655004,-2.3389896199863243,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrGa5Pd2_gen_2689_relaxed__1_relaxed.cif,-0.842981,PrGa5Pd2_gen_2689_relaxed__1,4.0,0.0
CrystalLLM-with-sg,formula_RbLiCeS3_gen_11025_relaxed__1_relaxed.cif,0.9988195,-0.5050789222933683,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiCeS3_gen_11025_relaxed__1_relaxed.cif,-1.697217,RbLiCeS3_gen_11025_relaxed__1,3.3333333333333335,0.7453559924999298
CrystalLLM-with-sg,formula_Rb2LiInI6_gen_11567_relaxed__1_relaxed.cif,0.0014185607,-4.799655716310029,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2LiInI6_gen_11567_relaxed__1_relaxed.cif,-0.50259984,Rb2LiInI6_gen_11567_relaxed__1,3.6,3.4985711369071804
CrystalLLM-with-sg,formula_Rb3Na4Hg3Bi_gen_11731_relaxed__1_relaxed.cif,-0.0051270574,-0.7796069467865127,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Na4Hg3Bi_gen_11731_relaxed__1_relaxed.cif,-0.3074262,Rb3Na4Hg3Bi_gen_11731_relaxed__1,5.625,1.5761900266148114
CrystalLLM-with-sg,formula_PrScCd2_gen_5623_relaxed__1_relaxed.cif,-0.0015533492,-4.5469208791999696e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrScCd2_gen_5623_relaxed__1_relaxed.cif,-0.33069605,PrScCd2_gen_5623_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbTbMgTe3_gen_7682_relaxed__1_relaxed.cif,0.9972285,-0.2921747976659124,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTbMgTe3_gen_7682_relaxed__1_relaxed.cif,-1.3660847,RbTbMgTe3_gen_7682_relaxed__1,2.6666666666666665,0.9428090415820632
CrystalLLM-with-sg,formula_Pr5Ho2In_gen_5481_relaxed__1_relaxed.cif,-0.000874348,-0.0145398254345301,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Ho2In_gen_5481_relaxed__1_relaxed.cif,-0.2674549,Pr5Ho2In_gen_5481_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Pr6Pt3S2Br_gen_6008_relaxed__1_relaxed.cif,0.9954634,-0.7126502378911757,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Pt3S2Br_gen_6008_relaxed__1_relaxed.cif,-2.182461,Pr6Pt3S2Br_gen_6008_relaxed__1,3.0,1.7320508075688772
CrystalLLM-with-sg,formula_Pr8Si2IrAuI4_gen_2635_relaxed__1_relaxed.cif,0.00060825795,-0.6853410894588228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Si2IrAuI4_gen_2635_relaxed__1_relaxed.cif,-0.9019697,Pr8Si2IrAuI4_gen_2635_relaxed__1,3.090909090909091,1.5640591394622958
CrystalLLM-with-sg,formula_PrEuSe2_gen_2233_relaxed__1_relaxed.cif,0.0034273788,-8.90701565632656e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrEuSe2_gen_2233_relaxed__1_relaxed.cif,-2.1546702,PrEuSe2_gen_2233_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_RbNdCuTe3_gen_5614_relaxed__1_relaxed.cif,0.0013137273,-8.443349541530582,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNdCuTe3_gen_5614_relaxed__1_relaxed.cif,-0.57206476,RbNdCuTe3_gen_5614_relaxed__1,3.25,2.8613807855648994
CrystalLLM-with-sg,formula_PrRu2_gen_5215_relaxed__1_relaxed.cif,-0.0017683655,-2.190754656648016,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrRu2_gen_5215_relaxed__1_relaxed.cif,0.32786348,PrRu2_gen_5215_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbTlInBr3_gen_1490_relaxed__1_relaxed.cif,0.99729013,-0.5959000287806199,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTlInBr3_gen_1490_relaxed__1_relaxed.cif,-1.5480807,RbTlInBr3_gen_1490_relaxed__1,2.727272727272727,1.6564424689353272
CrystalLLM-with-sg,formula_RbNa(CoBr4)2_gen_7065_relaxed__1_relaxed.cif,0.9977168,-1.5409197789483157e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNa(CoBr4)2_gen_7065_relaxed__1_relaxed.cif,-1.1664122,RbNa(CoBr4)2_gen_7065_relaxed__1,2.5,2.327373340628157
CrystalLLM-with-sg,formula_Rb3ZnF6_gen_11115_relaxed__1_relaxed.cif,1.0020944,-0.6559363432140164,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3ZnF6_gen_11115_relaxed__1_relaxed.cif,-2.7139325,Rb3ZnF6_gen_11115_relaxed__1,3.0,2.449489742783178
CrystalLLM-with-sg,formula_Rb2IBr_gen_3401_relaxed__1_relaxed.cif,0.996106,-0.5448044436400101,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2IBr_gen_3401_relaxed__1_relaxed.cif,-1.5718805,Rb2IBr_gen_3401_relaxed__1,4.571428571428571,2.258769757263128
CrystalLLM-with-sg,formula_Pr4P3Cl5_gen_6713_relaxed__1_relaxed.cif,1.000633,-0.0674221095664996,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4P3Cl5_gen_6713_relaxed__1_relaxed.cif,-2.3447402,Pr4P3Cl5_gen_6713_relaxed__1,3.0833333333333335,1.0374916331657276
CrystalLLM-with-sg,formula_Sc2Co_gen_6858_relaxed__1_relaxed.cif,-0.0013175085,-3.810302465915485,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2Co_gen_6858_relaxed__1_relaxed.cif,0.2825596,Sc2Co_gen_6858_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr8Al2Ag_gen_10842_relaxed__1_relaxed.cif,-0.00047998875,-7.388367719913356e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Al2Ag_gen_10842_relaxed__1_relaxed.cif,-0.3171821,Pr8Al2Ag_gen_10842_relaxed__1,5.0,0.8944271909999159
CrystalLLM-with-sg,formula_Sc2CuNi2_gen_8621_relaxed__1_relaxed.cif,5.3592026e-05,-2.6801347195815115,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2CuNi2_gen_8621_relaxed__1_relaxed.cif,-0.021343648,Sc2CuNi2_gen_8621_relaxed__1,4.0,1.632993161855452
CrystalLLM-with-sg,formula_Rb2Mg3In5_gen_11861_relaxed__1_relaxed.cif,-0.0019580796,-0.0741898840762037,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Mg3In5_gen_11861_relaxed__1_relaxed.cif,-0.12664777,Rb2Mg3In5_gen_11861_relaxed__1,8.0,2.0
CrystalLLM-with-sg,formula_Rb2NiHgF6_gen_809_relaxed__1_relaxed.cif,0.99767554,-3.170672514589245,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2NiHgF6_gen_809_relaxed__1_relaxed.cif,-2.337478,Rb2NiHgF6_gen_809_relaxed__1,3.2,2.5219040425836985
CrystalLLM-with-sg,formula_Rb3LiS2_gen_9893_relaxed__1_relaxed.cif,-0.004300475,-0.0307082718260704,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3LiS2_gen_9893_relaxed__1_relaxed.cif,0.031167999,Rb3LiS2_gen_9893_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_RbNaMgI4_gen_5800_relaxed__1_relaxed.cif,0.99658287,-0.1402285211969567,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNaMgI4_gen_5800_relaxed__1_relaxed.cif,-1.399411,RbNaMgI4_gen_5800_relaxed__1,2.5384615384615383,1.8235799370968766
CrystalLLM-with-sg,formula_Sc2CdFeC_gen_10780_relaxed__1_relaxed.cif,-0.0003839396,-1.6467819801042834e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2CdFeC_gen_10780_relaxed__1_relaxed.cif,-0.3101189,Sc2CdFeC_gen_10780_relaxed__1,4.8,4.069397989875161
CrystalLLM-with-sg,formula_RbHoO2_gen_5116_relaxed__1_relaxed.cif,-0.0011741593,-1.796868006608092,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHoO2_gen_5116_relaxed__1_relaxed.cif,-0.48207462,RbHoO2_gen_5116_relaxed__1,4.5,1.5
CrystalLLM-with-sg,formula_PrSm2Er_gen_8949_relaxed__1_relaxed.cif,-0.00077813864,-1.9995879525740448,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrSm2Er_gen_8949_relaxed__1_relaxed.cif,0.038760513,PrSm2Er_gen_8949_relaxed__1,4.0,4.636809247747852
CrystalLLM-with-sg,formula_PrNi6Ge5Rh8_gen_10553_relaxed__1_relaxed.cif,-0.0002097264,-1.0509080498436489e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNi6Ge5Rh8_gen_10553_relaxed__1_relaxed.cif,-0.47593552,PrNi6Ge5Rh8_gen_10553_relaxed__1,5.055555555555555,1.352866184653991
CrystalLLM-with-sg,formula_PrHo3_gen_6165_relaxed__1_relaxed.cif,-0.0010760054,-2.0863636515147967,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHo3_gen_6165_relaxed__1_relaxed.cif,0.7979244,PrHo3_gen_6165_relaxed__1,2.6666666666666665,0.9428090415820635
CrystalLLM-with-sg,formula_Rb2Na3Pb4_gen_10803_relaxed__1_relaxed.cif,-0.00067608804,-0.2913091845018738,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Na3Pb4_gen_10803_relaxed__1_relaxed.cif,-0.1602045,Rb2Na3Pb4_gen_10803_relaxed__1,4.333333333333333,2.1343747458109497
CrystalLLM-with-sg,formula_RbLi2Tb4CeS8_gen_6238_relaxed__1_relaxed.cif,0.998124,-0.7192010259920147,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLi2Tb4CeS8_gen_6238_relaxed__1_relaxed.cif,-1.6548966,RbLi2Tb4CeS8_gen_6238_relaxed__1,1.875,0.7806247497997998
CrystalLLM-with-sg,formula_Pr3MnCN5_gen_11027_relaxed__1_relaxed.cif,-0.0014736466,-16.538006561717715,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3MnCN5_gen_11027_relaxed__1_relaxed.cif,-0.47188976,Pr3MnCN5_gen_11027_relaxed__1,3.142857142857143,1.355261854357877
CrystalLLM-with-sg,formula_Rb2H3Rh_gen_5126_relaxed__1_relaxed.cif,0.30172864,-0.7928335467304,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2H3Rh_gen_5126_relaxed__1_relaxed.cif,-0.2265974,Rb2H3Rh_gen_5126_relaxed__1,3.3333333333333335,1.3743685418725535
CrystalLLM-with-sg,formula_Rb2LiHg7_gen_7877_relaxed__1_relaxed.cif,-0.003046751,-0.3641419864950665,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2LiHg7_gen_7877_relaxed__1_relaxed.cif,-0.16409026,Rb2LiHg7_gen_7877_relaxed__1,5.714285714285714,2.710523708715754
CrystalLLM-with-sg,formula_Rb4Ce3DyS8_gen_11166_relaxed__1_relaxed.cif,0.9988105,-0.2412943330484821,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Ce3DyS8_gen_11166_relaxed__1_relaxed.cif,-2.0036595,Rb4Ce3DyS8_gen_11166_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Pr8Ru3SeI4_gen_3784_relaxed__1_relaxed.cif,-0.00037813187,-3.316090280156043e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8Ru3SeI4_gen_3784_relaxed__1_relaxed.cif,-1.4136178,Pr8Ru3SeI4_gen_3784_relaxed__1,5.25,1.299038105676658
CrystalLLM-with-sg,formula_RbHgSbS3_gen_9027_relaxed__1_relaxed.cif,0.99875224,-0.3071176560807817,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbHgSbS3_gen_9027_relaxed__1_relaxed.cif,-0.80267346,RbHgSbS3_gen_9027_relaxed__1,2.2857142857142856,1.665986255670086
CrystalLLM-with-sg,formula_Pr5BiPt2_gen_45_relaxed__1_relaxed.cif,-0.0012926236,-2.1585544299985524,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5BiPt2_gen_45_relaxed__1_relaxed.cif,-0.33448923,Pr5BiPt2_gen_45_relaxed__1,4.4,1.3564659966250538
CrystalLLM-with-sg,formula_Rb2Tl12Cd3In_gen_2880_relaxed__1_relaxed.cif,-0.0005083792,-0.0083630278666629,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Tl12Cd3In_gen_2880_relaxed__1_relaxed.cif,-0.08105465,Rb2Tl12Cd3In_gen_2880_relaxed__1,6.5,2.1297216451250818
CrystalLLM-with-sg,formula_PrErCdHg_gen_3919_relaxed__1_relaxed.cif,-0.0015445426,-5.3272892178007774e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrErCdHg_gen_3919_relaxed__1_relaxed.cif,-0.39563823,PrErCdHg_gen_3919_relaxed__1,8.25,0.4330127018922193
CrystalLLM-with-sg,formula_RbLiCe2F8_gen_9973_relaxed__1_relaxed.cif,0.99942434,-0.2784901125984441,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLiCe2F8_gen_9973_relaxed__1_relaxed.cif,-3.4727151,RbLiCe2F8_gen_9973_relaxed__1,2.2857142857142856,1.4846149779161808
CrystalLLM-with-sg,formula_Rb5Sb3H4_gen_7824_relaxed__1_relaxed.cif,0.0048542507,-0.0464361760493493,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5Sb3H4_gen_7824_relaxed__1_relaxed.cif,-0.17867306,Rb5Sb3H4_gen_7824_relaxed__1,2.4285714285714284,1.3997084244475304
CrystalLLM-with-sg,formula_Pr4Ni_gen_7903_relaxed__1_relaxed.cif,-0.00096648186,-3.33490232668599,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4Ni_gen_7903_relaxed__1_relaxed.cif,-0.13673168,Pr4Ni_gen_7903_relaxed__1,3.6,1.3564659966250538
CrystalLLM-with-sg,formula_Pr6SiRh2Br3_gen_5770_relaxed__1_relaxed.cif,-5.917251e-05,-1.3292101438461172,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6SiRh2Br3_gen_5770_relaxed__1_relaxed.cif,-1.4910613,Pr6SiRh2Br3_gen_5770_relaxed__1,3.7142857142857144,1.577908716741037
CrystalLLM-with-sg,formula_Pr6DyY4Tm_gen_3856_relaxed__1_relaxed.cif,-0.0008337647,-1.5295476805783084,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6DyY4Tm_gen_3856_relaxed__1_relaxed.cif,0.0491582,Pr6DyY4Tm_gen_3856_relaxed__1,5.0,1.4142135623730951
CrystalLLM-with-sg,formula_RbTm3ScO7_gen_11195_relaxed__1_relaxed.cif,0.00017213449,-0.3078953096089043,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTm3ScO7_gen_11195_relaxed__1_relaxed.cif,-3.274085,RbTm3ScO7_gen_11195_relaxed__1,4.2,0.8717797887081348
CrystalLLM-with-sg,formula_RbNaHPbS2_gen_5228_relaxed__1_relaxed.cif,0.99828815,-0.023433693237608,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbNaHPbS2_gen_5228_relaxed__1_relaxed.cif,-0.9183066,RbNaHPbS2_gen_5228_relaxed__1,2.3333333333333335,0.9428090415820634
CrystalLLM-with-sg,formula_Rb4Ag2Te3_gen_5732_relaxed__1_relaxed.cif,0.9980104,-1.7963749649580734,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb4Ag2Te3_gen_5732_relaxed__1_relaxed.cif,-0.55068195,Rb4Ag2Te3_gen_5732_relaxed__1,2.5,1.2583057392117916
CrystalLLM-with-sg,formula_RbTb2CuSe4_gen_6170_relaxed__1_relaxed.cif,0.999908,-0.801535100307222,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTb2CuSe4_gen_6170_relaxed__1_relaxed.cif,-1.3714508,RbTb2CuSe4_gen_6170_relaxed__1,3.8333333333333335,3.9334745737353156
CrystalLLM-with-sg,formula_Rh2Pb_gen_8884_relaxed__1_relaxed.cif,0.0005437508,-0.1013905618675311,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rh2Pb_gen_8884_relaxed__1_relaxed.cif,0.0828978,Rh2Pb_gen_8884_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_RbCoF4_gen_5865_relaxed__1_relaxed.cif,1.0016061,-0.3039778332859696,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCoF4_gen_5865_relaxed__1_relaxed.cif,-2.4235091,RbCoF4_gen_5865_relaxed__1,2.8333333333333335,2.3392781412697
CrystalLLM-with-sg,formula_RbCa2F6_gen_9325_relaxed__1_relaxed.cif,1.0001823,-2.7337663058097643,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCa2F6_gen_9325_relaxed__1_relaxed.cif,-3.4046824,RbCa2F6_gen_9325_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_RbTbMnF6_gen_6378_relaxed__1_relaxed.cif,0.9987253,-1.835099132049387,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbTbMnF6_gen_6378_relaxed__1_relaxed.cif,-3.2861135,RbTbMnF6_gen_6378_relaxed__1,2.857142857142857,1.355261854357877
CrystalLLM-with-sg,formula_Sc2ZnHg_gen_2197_relaxed__1_relaxed.cif,-0.0022377893,-1.0806083818559105e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2ZnHg_gen_2197_relaxed__1_relaxed.cif,-0.40203428,Sc2ZnHg_gen_2197_relaxed__1,8.0,0.0
CrystalLLM-with-sg,formula_PrTm(CuSi)2_gen_8863_relaxed__1_relaxed.cif,0.0004069768,-7.712267678714946e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrTm(CuSi)2_gen_8863_relaxed__1_relaxed.cif,-0.6313854,PrTm(CuSi)2_gen_8863_relaxed__1,6.0,4.242640687119285
CrystalLLM-with-sg,formula_PrNb2(SO3)2_gen_6580_relaxed__1_relaxed.cif,0.0022280142,-0.3307991879135407,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNb2(SO3)2_gen_6580_relaxed__1_relaxed.cif,-2.140118,PrNb2(SO3)2_gen_6580_relaxed__1,1.75,1.3616778865306827
CrystalLLM-with-sg,formula_RuI3_gen_3217_relaxed__1_relaxed.cif,6.0182065e-05,-1.2138771712338228,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RuI3_gen_3217_relaxed__1_relaxed.cif,-0.40963143,RuI3_gen_3217_relaxed__1,2.0,1.224744871391589
CrystalLLM-with-sg,formula_Pr3Sm3InHg2_gen_7842_relaxed__1_relaxed.cif,-0.0012468621,-0.1836389791690469,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr3Sm3InHg2_gen_7842_relaxed__1_relaxed.cif,-0.32671043,Pr3Sm3InHg2_gen_7842_relaxed__1,5.333333333333333,2.0548046676563256
CrystalLLM-with-sg,formula_Rb3Ag2(AuBr2)2_gen_1955_relaxed__1_relaxed.cif,0.99674535,-0.2400020294514305,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Ag2(AuBr2)2_gen_1955_relaxed__1_relaxed.cif,-0.8935714,Rb3Ag2(AuBr2)2_gen_1955_relaxed__1,2.4,1.8547236990991407
CrystalLLM-with-sg,formula_Rb5Rh2S5_gen_7239_relaxed__1_relaxed.cif,0.0016798079,-6.5745250172421015,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb5Rh2S5_gen_7239_relaxed__1_relaxed.cif,-0.96264887,Rb5Rh2S5_gen_7239_relaxed__1,2.5714285714285716,0.7284313590846836
CrystalLLM-with-sg,formula_Rb3Dy(BiO3)2_gen_3969_relaxed__1_relaxed.cif,1.0005255,-3.201096699319027,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Dy(BiO3)2_gen_3969_relaxed__1_relaxed.cif,-1.7993032,Rb3Dy(BiO3)2_gen_3969_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_Rb3SnS3_gen_4482_relaxed__1_relaxed.cif,0.9992931,-8.936791512371636,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3SnS3_gen_4482_relaxed__1_relaxed.cif,-1.2042989,Rb3SnS3_gen_4482_relaxed__1,3.2857142857142856,1.8294640678379568
CrystalLLM-with-sg,formula_RbLi3CeF7_gen_1505_relaxed__1_relaxed.cif,1.0012707,-1.2310633094066927,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbLi3CeF7_gen_1505_relaxed__1_relaxed.cif,-2.9887173,RbLi3CeF7_gen_1505_relaxed__1,2.857142857142857,0.989743318610787
CrystalLLM-with-sg,formula_Rb2NiBrCl6_gen_3254_relaxed__1_relaxed.cif,1.0002877,-0.466507208046267,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2NiBrCl6_gen_3254_relaxed__1_relaxed.cif,-1.5276325,Rb2NiBrCl6_gen_3254_relaxed__1,2.2857142857142856,1.749635530559413
CrystalLLM-with-sg,formula_ReS2_gen_9657_relaxed__1_relaxed.cif,0.99902093,-1.2931887193213949e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_ReS2_gen_9657_relaxed__1_relaxed.cif,-0.8915279,ReS2_gen_9657_relaxed__1,4.0,1.4142135623730951
CrystalLLM-with-sg,formula_Pt(PbO2)3_gen_4307_relaxed__1_relaxed.cif,0.99296,-0.0594426968748297,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt(PbO2)3_gen_4307_relaxed__1_relaxed.cif,-0.97103643,Pt(PbO2)3_gen_4307_relaxed__1,2.0526315789473686,1.2343199367956394
CrystalLLM-with-sg,formula_Sc3GaO_gen_9148_relaxed__1_relaxed.cif,-0.001989752,-1.1651099924498214,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc3GaO_gen_9148_relaxed__1_relaxed.cif,-1.7329973,Sc3GaO_gen_9148_relaxed__1,4.444444444444445,3.201080064641763
CrystalLLM-with-sg,formula_Rb3Na2LiCl6_gen_10307_relaxed__1_relaxed.cif,-0.0016057156,-2.233262682697646,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Na2LiCl6_gen_10307_relaxed__1_relaxed.cif,-1.3523148,Rb3Na2LiCl6_gen_10307_relaxed__1,2.4,1.3564659966250538
CrystalLLM-with-sg,formula_RbSrAsO4_gen_1011_relaxed__1_relaxed.cif,0.9988128,-0.2208716184578871,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbSrAsO4_gen_1011_relaxed__1_relaxed.cif,-1.9550948,RbSrAsO4_gen_1011_relaxed__1,2.2857142857142856,1.8294640678379568
CrystalLLM-with-sg,formula_PrDy6Sc_gen_4569_relaxed__1_relaxed.cif,-0.0014846362,-0.8184570580148891,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrDy6Sc_gen_4569_relaxed__1_relaxed.cif,0.073568985,PrDy6Sc_gen_4569_relaxed__1,8.0,1.247219128924647
CrystalLLM-with-sg,formula_SO4_gen_8491_relaxed__1_relaxed.cif,1.0022159,-1.906875450061824,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_SO4_gen_8491_relaxed__1_relaxed.cif,-1.2315361,SO4_gen_8491_relaxed__1,1.2,0.4
CrystalLLM-with-sg,formula_RbCaTiCl6_gen_9862_relaxed__1_relaxed.cif,0.99172235,-1.112764846320814e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCaTiCl6_gen_9862_relaxed__1_relaxed.cif,-2.2979615,RbCaTiCl6_gen_9862_relaxed__1,3.625,1.7275343701356567
CrystalLLM-with-sg,formula_Pt7Pb3_gen_983_relaxed__1_relaxed.cif,-0.00049670786,-0.53533319439564,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pt7Pb3_gen_983_relaxed__1_relaxed.cif,-0.012537822,Pt7Pb3_gen_983_relaxed__1,7.0,2.516611478423583
CrystalLLM-with-sg,formula_Rh2O3_gen_9505_relaxed__1_relaxed.cif,-0.0030708462,-3.807040527038454,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rh2O3_gen_9505_relaxed__1_relaxed.cif,-0.9186094,Rh2O3_gen_9505_relaxed__1,3.111111111111111,0.7370277311900889
CrystalLLM-with-sg,formula_PrNdIrRh_gen_10197_relaxed__1_relaxed.cif,-0.0017741919,-2.9359324675508773,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrNdIrRh_gen_10197_relaxed__1_relaxed.cif,0.87514925,PrNdIrRh_gen_10197_relaxed__1,2.25,2.165063509461097
CrystalLLM-with-sg,formula_RbCuH6Rh_gen_5627_relaxed__1_relaxed.cif,-0.00024040043,-1.1309930573071645,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbCuH6Rh_gen_5627_relaxed__1_relaxed.cif,-0.116906315,RbCuH6Rh_gen_5627_relaxed__1,4.333333333333333,4.109609335312651
CrystalLLM-with-sg,formula_Rb(PbAu)2_gen_7344_relaxed__1_relaxed.cif,-0.00033931062,-1.15306462572221,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb(PbAu)2_gen_7344_relaxed__1_relaxed.cif,-0.14401892,Rb(PbAu)2_gen_7344_relaxed__1,8.4,1.4966629547095764
CrystalLLM-with-sg,formula_Pr5Ho3In2_gen_10668_relaxed__1_relaxed.cif,-4.6972185e-05,-0.3990013504111712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Ho3In2_gen_10668_relaxed__1_relaxed.cif,-0.37596864,Pr5Ho3In2_gen_10668_relaxed__1,5.615384615384615,2.6176460811036235
CrystalLLM-with-sg,formula_Rb2Sr(BeSe2)2_gen_133_relaxed__1_relaxed.cif,0.9994029,-5.159703002703271,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Sr(BeSe2)2_gen_133_relaxed__1_relaxed.cif,-1.4948018,Rb2Sr(BeSe2)2_gen_133_relaxed__1,2.8,1.9390719429665317
CrystalLLM-with-sg,formula_Pr4PdPt_gen_609_relaxed__1_relaxed.cif,-0.00046559423,-0.7984133830957424,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr4PdPt_gen_609_relaxed__1_relaxed.cif,-0.9121969,Pr4PdPt_gen_609_relaxed__1,6.5,0.5
CrystalLLM-with-sg,formula_Sc2HPd2_gen_11178_relaxed__1_relaxed.cif,-0.0025022477,-7.749994174596766,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Sc2HPd2_gen_11178_relaxed__1_relaxed.cif,-0.37725908,Sc2HPd2_gen_11178_relaxed__1,3.2,4.749736834815168
CrystalLLM-with-sg,formula_PrBiRh_gen_8850_relaxed__1_relaxed.cif,-0.0013665333,-1.004166545173873e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrBiRh_gen_8850_relaxed__1_relaxed.cif,-0.95610774,PrBiRh_gen_8850_relaxed__1,6.0,0.0
CrystalLLM-with-sg,formula_Pr5Er10Sc_gen_7175_relaxed__1_relaxed.cif,-0.0012131706,-0.2642950129428918,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Er10Sc_gen_7175_relaxed__1_relaxed.cif,0.0727935,Pr5Er10Sc_gen_7175_relaxed__1,6.416666666666667,1.1873172373979173
CrystalLLM-with-sg,formula_Rb2Mg3(HgBr4)3_gen_1514_relaxed__1_relaxed.cif,0.99603236,-0.0489818706374837,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Mg3(HgBr4)3_gen_1514_relaxed__1_relaxed.cif,-1.5350353,Rb2Mg3(HgBr4)3_gen_1514_relaxed__1,2.4444444444444446,1.4614384931073228
CrystalLLM-with-sg,formula_RbDyMgBr6_gen_4606_relaxed__1_relaxed.cif,0.99613786,-8.029976366183655e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RbDyMgBr6_gen_4606_relaxed__1_relaxed.cif,-1.7853746,RbDyMgBr6_gen_4606_relaxed__1,3.3333333333333335,1.8856180831641267
CrystalLLM-with-sg,formula_RePdAu2_gen_11703_relaxed__1_relaxed.cif,9.040162e-05,-0.0160256683888291,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_RePdAu2_gen_11703_relaxed__1_relaxed.cif,0.92779934,RePdAu2_gen_11703_relaxed__1,5.333333333333333,1.8856180831641267
CrystalLLM-with-sg,formula_Pr6In2Ge_gen_2518_relaxed__1_relaxed.cif,-0.0002572164,-7.66908650347632e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6In2Ge_gen_2518_relaxed__1_relaxed.cif,-0.44131956,Pr6In2Ge_gen_2518_relaxed__1,7.333333333333333,2.3570226039551585
CrystalLLM-with-sg,formula_Rb8BrCl9_gen_3966_relaxed__1_relaxed.cif,0.9997519,-9.55746550928102e-08,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb8BrCl9_gen_3966_relaxed__1_relaxed.cif,-2.161855,Rb8BrCl9_gen_3966_relaxed__1,4.470588235294118,0.9150793638884732
CrystalLLM-with-sg,formula_Pr8HC3Cl4_gen_4827_relaxed__1_relaxed.cif,0.00087282434,-2.730685391083667e-07,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr8HC3Cl4_gen_4827_relaxed__1_relaxed.cif,-1.3600471,Pr8HC3Cl4_gen_4827_relaxed__1,5.0,3.278719262151
CrystalLLM-with-sg,formula_Pr6Te2PbSe3_gen_5179_relaxed__1_relaxed.cif,0.00035556406,-2.2176226910749848,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr6Te2PbSe3_gen_5179_relaxed__1_relaxed.cif,-1.9461102,Pr6Te2PbSe3_gen_5179_relaxed__1,2.857142857142857,0.8329931278350429
CrystalLLM-with-sg,formula_PrY3_gen_6926_relaxed__1_relaxed.cif,-0.0008672103,-0.3631144679496712,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrY3_gen_6926_relaxed__1_relaxed.cif,0.01573734,PrY3_gen_6926_relaxed__1,12.0,0.0
CrystalLLM-with-sg,formula_Rb3AlGe3Cl13_gen_6004_relaxed__1_relaxed.cif,0.99916756,-0.2871176742723488,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3AlGe3Cl13_gen_6004_relaxed__1_relaxed.cif,-1.7618448,Rb3AlGe3Cl13_gen_6004_relaxed__1,2.2777777777777777,2.0764701767811955
CrystalLLM-with-sg,formula_Rb3Li8WO8_gen_8226_relaxed__1_relaxed.cif,0.99735427,-0.1208816361357151,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb3Li8WO8_gen_8226_relaxed__1_relaxed.cif,-2.0581343,Rb3Li8WO8_gen_8226_relaxed__1,3.111111111111111,0.9938079899999066
CrystalLLM-with-sg,formula_PrHg6Pb_gen_10971_relaxed__1_relaxed.cif,-0.0022904202,-0.5364298812328456,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_PrHg6Pb_gen_10971_relaxed__1_relaxed.cif,-0.32095623,PrHg6Pb_gen_10971_relaxed__1,9.2,0.9797958971132712
CrystalLLM-with-sg,formula_Pr5Al11Cu4_gen_7292_relaxed__1_relaxed.cif,-0.00010671094,-2.7287512410359374,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Pr5Al11Cu4_gen_7292_relaxed__1_relaxed.cif,-0.41607267,Pr5Al11Cu4_gen_7292_relaxed__1,4.266666666666667,1.768866554856213
CrystalLLM-with-sg,formula_Rb2Hg2As_gen_11905_relaxed__1_relaxed.cif,0.0021798164,-0.1174395095513436,/home/xqhan/InvDesFlow3.0/PhononBench/CrystalLLM-gen/processed_with_sg_relaxed/gpu2_part2/formula_Rb2Hg2As_gen_11905_relaxed__1_relaxed.cif,-0.30990344,Rb2Hg2As_gen_11905_relaxed__1,2.25,1.0307764064044151